diff --git a/CSpred.py b/CSpred.py index 4aad577..ecbab40 100755 --- a/CSpred.py +++ b/CSpred.py @@ -53,13 +53,15 @@ def data_preprocessing(data): Add_res_spec_feats(data, include_onehot=False) data = feat_pwr(data, hbondd_cols + cos_cols, [2]) data = feat_pwr(data, hbondd_cols, [-1,-2,-3]) - dropped_cols = dssp_pp_cols + dssp_energy_cols + ['Unnamed: 0', 'Unnamed: 0.1', 'Unnamed: 0.1.1', 'FILE_ID', 'PDB_FILE_NAME', 'RESNAME', 'RES_NUM',"RES", 'CHAIN', 'RESNAME_ip1', 'RESNAME_im1', 'BMRB_RES_NUM', 'CG', 'RCI_S2', 'MATCHED_BMRB',"identifier"]+ rcoil_cols + dropped_cols = dssp_pp_cols + dssp_energy_cols + ['FILE_ID_x','FILE_ID_y','Unnamed: 0', 'Unnamed: 0.1', 'Unnamed: 0.1.1', 'FILE_ID', 'PDB_FILE_NAME', 'RESNAME', 'RES_NUM',"RES", 'CHAIN', 'RESNAME_ip1', 'RESNAME_im1', 'BMRB_RES_NUM', 'RCI_S2', 'MATCHED_BMRB',"identifier"]+ rcoil_cols data = data.drop(set(dropped_cols) & set(data.columns), axis=1) return data + + def prepare_data_for_atom(data,atom): ''' - Function to generate features data for a given atom type: meaning that the irrelevant ring current values are removed from features + Function to generat features data for a given atom type: meaning that the irrelevant values are removed from the dataset args: data - the dataset that contains all the features (pandas.DataFrame) @@ -68,14 +70,41 @@ def prepare_data_for_atom(data,atom): returns: pandas.DataFrame containing the cleaned feature set ''' + dat = data.copy() + + column_names = dat.columns.tolist() + new_column_names = [name.replace('.1', '') if name.endswith('.1') else name for name in column_names] + dat.columns = new_column_names + + ring_col = atom + '_RC' rem1 = ring_cols.copy() rem1.remove(ring_col) - dat = dat.drop(rem1, axis=1) + rem2 = [rm_atom + "_RING" for rm_atom in ['C', 'CA', 'CB', 'N', 'HA', 'HA2', 'HA3', 'H', '1H', '1HA', '2HA','CG','CD', 'CD1', 'CD2', 'CE', 'CE1', 'CE2', 'CG1', 'CG2', 'CZ','HB', 'HB2', 'HB3', 'HD1', 'HD2', 'HD21', 'HD22', 'HD3', 'HE', 'HE1', 'HE2', 'HE21', 'HE22', 'HE3', 'HG', 'HG1', 'HG12', 'HG13', 'HG2', 'HG3', 'HZ','CE3','CZ3','HZ3','CH2','HH2','CZ2','HZ2', 'HB1', 'HD11', 'HD12', 'HD13', 'HD23', 'HG11', 'HZ1', 'HG21', 'HG22', 'HG23','ND2','NE1','NE2']] + rem3 = [rm_atom + "_EFIELD" for rm_atom in ['HA2', 'HA3', 'HA', 'H', 'HB', 'HB1', 'HB2', 'HB3', 'HD1', 'HD2', 'HD21', 'HD22', 'HD3', 'HE', 'HE1', 'HE2', 'HE21', 'HE22', 'HG', 'HG1', 'HG11', 'HG12', 'HG13', 'HG2', 'HG3', 'HZ','HH11','HH12', 'HD11', 'HD12', 'HD13', 'HH21','HH22', 'HD23', 'HE3','HZ3','HH2','HZ2', 'HZ1', 'HG21', 'HG22', 'HG23', 'HZ1', 'HZ2', 'HZ3', 'ND2','NE1','NE2','N'] if rm_atom != atom] + rem4 = [rm_atom + "_dHA" for rm_atom in ['HB', 'HB1', 'HB2', 'HB3', 'HD1', 'HD2', 'HD21', 'HD22', 'HD3', 'HE', 'HE1', 'HE2', 'HE21', 'HE22', 'HG', 'HG1', 'HG12', 'HG13', 'HG2', 'HG3', 'HZ', 'HD11', 'HD12', 'HD13', 'HD23', 'HE3','HZ3','HH2','HZ2', 'HZ1', 'HG21', 'HG22', 'HG23', 'HG'] if rm_atom != atom] + rem5 = [rm_atom + "_COS_H" for rm_atom in ['HB', 'HB1', 'HB2', 'HB3', 'HD1', 'HD2', 'HD21', 'HD22', 'HD3', 'HE', 'HE1', 'HE2', 'HE21', 'HE22', 'HG', 'HG1', 'HG12', 'HG13', 'HG2', 'HG3', 'HZ', 'HD11', 'HD12', 'HD13', 'HD23', 'HE3','HZ3','HH2','HZ2', 'HZ1', 'HG21', 'HG22', 'HG23', 'HG'] if rm_atom != atom] + rem6 = [rm_atom + "_COS_A" for rm_atom in ['HB', 'HB1', 'HB2', 'HB3', 'HD1', 'HD2', 'HD21', 'HD22', 'HD3', 'HE', 'HE1', 'HE2', 'HE21', 'HE22', 'HG', 'HG1', 'HG12', 'HG13', 'HG2', 'HG3', 'HZ','HD11', 'HD12', 'HD13', 'HD23', 'HE3','HZ3','HH2','HZ2', 'HZ1', 'HG21', 'HG22', 'HG23', 'HG'] if rm_atom != atom] + rem7 = [rm_atom + "_EXISTS" for rm_atom in ['HB', 'HB1', 'HB2', 'HB3', 'HD1', 'HD2', 'HD21', 'HD22', 'HD3', 'HE', 'HE1', 'HE2', 'HE21', 'HE22', 'HG', 'HG1', 'HG12', 'HG13', 'HG2', 'HG3', 'HZ','HD11', 'HD12', 'HD13','HD23', 'HE3','HZ3','HH2','HZ2', 'HZ1', 'HG21', 'HG22', 'HG23', 'HG'] if rm_atom != atom] + rem8 = [rm_atom + "_ENERGY" for rm_atom in ['HB', 'HB1', 'HB2', 'HB3', 'HD1', 'HD2', 'HD21', 'HD22', 'HD3', 'HE', 'HE1', 'HE2', 'HE21', 'HE22', 'HG', 'HG1', 'HG12', 'HG13', 'HG2', 'HG3', 'HZ', 'HD11', 'HD12', 'HD13', 'HD23', 'HE3','HZ3','HH2','HZ2', 'HZ1', 'HG21', 'HG22', 'HG23', 'HG'] if rm_atom != atom] + dat = dat.drop(rem1 + rem2 + rem3 + rem4 + rem5 + rem6 + rem7 + rem8, axis=1, errors='ignore') + + + hbondd_sidechain_cols = [i+j for i in ['HB', 'HB1', 'HB2', 'HB3', 'HD1', 'HD2', 'HD21', 'HD22', 'HD3', 'HE', 'HE1', 'HE2', 'HE21', 'HE22', 'HG', 'HG1', 'HG12', 'HG13', 'HG2', 'HG3', 'HZ','HH11','HH12', 'HD11', 'HD12', 'HD13', 'HH21','HH22', 'HD23', 'HE3','HZ3','HH2','HZ2', 'HZ1', 'HG21', 'HG22', 'HG23'] for j in ['_dHA', '_COS_H', '_COS_A']] + hbondd_sidechain_cols = [element for element in hbondd_sidechain_cols if element.startswith(atom + '_')] + #add polynomial transformation of side chain hbonds + dat = dat.loc[:, ~dat.columns.duplicated()] + dat=feat_pwr(dat,hbondd_sidechain_cols,[-1,-2,-3]) + dat=feat_pwr(dat,hbondd_sidechain_cols,[2]) + dat[ring_col] = dat[ring_col].fillna(value=0) + + return dat + + def calc_sing_pdb(pdb_file_name,pH=5,TP=True,TP_pred=None,ML=True,test=False): ''' Function for calculating chemical shifts for a single PDB file using X module / Y module / both @@ -111,7 +140,9 @@ def calc_sing_pdb(pdb_file_name,pH=5,TP=True,TP_pred=None,ML=True,test=False): if ML: print("Generating features ...") feats = build_input(pdb_file_name, pH) + feats.rename(index=str, columns=sparta_rename_map, inplace=True) # Rename columns so that random coil columns can be correctly recognized + resnames = feats["RESNAME"] resnums = feats["RES_NUM"] rcoils = feats[rcoil_cols] @@ -119,15 +150,22 @@ def calc_sing_pdb(pdb_file_name,pH=5,TP=True,TP_pred=None,ML=True,test=False): result = {"RESNUM":resnums, "RESNAME":resnames} for atom in toolbox.ATOMS: + print("Calculating UCBShift-X predictions for %s ..." % atom) - # Predictions for each atom + + # Predictions for each atom atom_feats = prepare_data_for_atom(feats, atom) + r0 = joblib.load(ML_MODEL_PATH + "%s_R0.sav" % atom) + + atom_feats.fillna(0, inplace=True) r0_pred = r0.predict(atom_feats.values) feats_r1 = atom_feats.copy() feats_r1["R0_PRED"] = r0_pred r1 = joblib.load(ML_MODEL_PATH + "%s_R1.sav" % atom) + + r1_pred = r1.predict(feats_r1.values) # Write ML predictions result[atom+"_X"] = r1_pred + rcoils["RCOIL_"+atom] @@ -152,6 +190,8 @@ def calc_sing_pdb(pdb_file_name,pH=5,TP=True,TP_pred=None,ML=True,test=False): r2_pred = r1_pred.copy() if len(valid_feats_r2): r2 = joblib.load(ML_MODEL_PATH + "%s_R2.sav" % atom) + valid_feats_r2 = valid_feats_r2.fillna(0) + r2_pred_valid = r2.predict(valid_feats_r2.values) r2_pred[valid] = r2_pred_valid # Write final predictions @@ -208,3 +248,4 @@ def calc_sing_pdb(pdb_file_name,pH=5,TP=True,TP_pred=None,ML=True,test=False): print("Complete!") + diff --git a/README.md b/README.md index 389080f..79e0bb5 100644 --- a/README.md +++ b/README.md @@ -1,12 +1,13 @@ # UCBShift -UCBShift is a program for predicting chemical shifts for backbone atoms and β-carbon of a protein in solution. The program implements two mechanisms: a transfer prediction module that employs both sequence alignment and structure alignment to select references for shift replication; and an ensemble decision tree based machine learning module which takes features extracted from a PDB file and makes trustful chemical shift predictions. When combined together, this new predictor achieves state-of-the-art accuracy for predicting chemical shifts in a "real-world" dataset, with root-mean-square errors of 0.38, 0.22, 1.31, 0.97, 1.29 and 2.16 ppm between prediction and experimental values for H, Hα, C, Cα, Cβ and N. +UCBShift 2.0 is a program for predicting chemical shifts for backbone and side chain atoms of a protein in solution. The program implements two mechanisms: a transfer prediction module that employs both sequence alignment and structure alignment to select references for shift replication; and an ensemble decision tree based machine learning module which takes features extracted from a PDB file and makes trustful chemical shift predictions. When combined together, this new predictor achieves state-of-the-art accuracy for predicting chemical shifts in a "real-world" dataset, with root-mean-square errors of 0.38, 0.22, 1.31, 0.97, 1.29 and 2.16 ppm between prediction and experimental values for H, Hα, C, Cα, Cβ and N. -## Publication +## Publications Li, J., Bennett, K. C., Liu, Y., Martin, M. V., & Head-Gordon, T. (2020). Accurate prediction of chemical shifts for aqueous protein structure on “Real World” data. _Chemical Science_, 11(12), 3180-3191. DOI: [10.1039/C9SC06561J](https://pubs.rsc.org/en/content/articlehtml/2020/sc/c9sc06561j) +Ptaszek, A. L., Li, J., Konrat, R., Platzer, G., & Head-Gordon, T. (2024). UCBShift 2.0: Bridging the gap from backbone to side chain protein chemical shift prediction for protein structures. _Journal of the American Chemical Society_, 146(46), 31733-31745. DOI: [10.1021/jacs.4c10474](https://pubs.acs.org/doi/10.1021/jacs.4c10474) -## Using UCBShift through NMRBox -We recommend users run UCBShift through NMRBox, which provides out-of-box using experience for UCBShift in their virtual machines. You can sign up for NMRBox here: https://nmrbox.nmrhub.org/ +## Using UCBShift 1.0 through NMRBox +We recommend users run UCBShift 1.0 through NMRBox, which provides out-of-box using experience for UCBShift 1.0 in their virtual machines. You can sign up for NMRBox here: https://nmrbox.nmrhub.org/ ## Software package requirements ### Python and python packages @@ -22,6 +23,7 @@ We recommend users run UCBShift through NMRBox, which provides out-of-box using * blast (2.9.0, https://blast.ncbi.nlm.nih.gov/Blast.cgi?CMD=Web&PAGE_TYPE=BlastDocs&DOC_TYPE=Download) * mTM-align (20180725, http://yanglab.nankai.edu.cn/mTM-align/) * DSSP (2.04, https://swift.cmbi.umcn.nl/gv/dssp/) +* reduce (3.23, https://github.com/rlabduke/reduce) ### Installation notes We suggest creating new virtual environments (i.e. anaconda) for the code. You can install the required packages using the provided `requirements.txt` file @@ -31,7 +33,7 @@ pip install -r requirements.txt However you still need to download and install the external programs manually. ## Usage -Because the trained models are big, users are directed to [here](https://datadryad.org/stash/share/6vbrswTtNRcHk2vV3e6P1QGH1yYMhvdHDlauysTCObE) to download all the saved model files. After downloading the models.tgz file, extract them into the `models/` folder using the command `tar -xzf models.tgz` (so that there will be 18 .sav files under `models/` folder)
+Because the trained models are big, users are directed to [here](https://doi.org/10.5281/zenodo.15375968) to download all the saved model files. After downloading the models.zip file, extract them into the `models/` folder (so that there will be 141 .sav files under `models/` folder)
Users can use the trained model "as is" once they have correctly configured the python packages and external programs. The [`CSpred.py`](https://github.com/JerryJohnsonLee/CSpred/blob/master/CSpred.py) file is the entrance to UCBShift chemical shift predictor.
The easiest, out-of-the-box way of using UCBShift is running CSpred.py script directly on your desired protein. A [shifts.csv] file will be generated at the same position where you executed the script. The syntax will be something like this: @@ -125,6 +127,8 @@ A `shifts.csv` file will be generated by default under the folder where you run ## Reproducibility You can reproduce the results by preparing all the data and retrain the model on your own machine. Follow [`PROCEDURE.md`](https://github.com/JerryJohnsonLee/CSpred/blob/master/train_model/PROCEDURE.md) under the folder `train_model/` for a complete description of how to train the model. +======= + ## FAQs **Q:** I have run into the following issue: ``` @@ -145,3 +149,4 @@ Copyright ©20xx The Regents of the University of California (Regents). All Rig IN NO EVENT SHALL REGENTS BE LIABLE TO ANY PARTY FOR DIRECT, INDIRECT, SPECIAL, INCIDENTAL, OR CONSEQUENTIAL DAMAGES, INCLUDING LOST PROFITS, ARISING OUT OF THE USE OF THIS SOFTWARE AND ITS DOCUMENTATION, EVEN IF REGENTS HAS BEEN ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. REGENTS SPECIFICALLY DISCLAIMS ANY WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE. THE SOFTWARE AND ACCOMPANYING DOCUMENTATION, IF ANY, PROVIDED HEREUNDER IS PROVIDED "AS IS". REGENTS HAS NO OBLIGATION TO PROVIDE MAINTENANCE, SUPPORT, UPDATES, ENHANCEMENTS, OR MODIFICATIONS. + diff --git a/data_prep_functions.py b/data_prep_functions.py index aab3026..8fb3d5b 100644 --- a/data_prep_functions.py +++ b/data_prep_functions.py @@ -16,7 +16,7 @@ # First define some prelimnary things -atom_names = ['HA', 'H', 'CA', 'CB', 'C', 'N'] +atom_names = ['C', 'CA', 'CB', 'CD', 'CD1', 'CD2', 'CE', 'CE1', 'CE3', 'CE2', 'CG', 'CG1', 'CG2', 'CH2', 'CZ', 'CZ2', 'CZ3', 'H', 'HA', 'HB', 'HB2', 'HB3', 'HD1', 'HD2', 'HD21', 'HD22', 'HD3', 'HE', 'HE1', 'HE2', 'HE3', 'HE21', 'HE22', 'HG', 'HG1', 'HG12', 'HG13', 'HG2', 'HG3', 'HH2', 'HZ', 'HZ2', 'HZ3', 'N', 'ND2', 'NE1', 'NE2'] sparta_results = [0.25, 0.49, 0.94, 1.14, 1.09, 2.45] # Advertised performance of SPARTA+ paper_order = ['Ala', 'Cys','Asp','Glu','Phe','Gly','His','Ile','Lys','Leu','Met','Asn','Pro','Gln','Arg','Ser','Thr','Val','Trp','Tyr'] # The amino acid order used in Sparta+ data and blosum matrix (1-letter alphabetic). @@ -30,14 +30,13 @@ col_phipsi = [i+j for i in ['PHI_', 'PSI_'] for j in ['COS_i-1', 'SIN_i-1']] col_phipsi += [i+j for i in ['PHI_', 'PSI_'] for j in ['COS_i', 'SIN_i']] col_phipsi += [i+j for i in ['PHI_', 'PSI_'] for j in ['COS_i+1', 'SIN_i+1']] -col_chi = [i+j+k for k in ['_i-1', '_i', '_i+1'] for i in ['CHI1_', 'CHI2_'] for j in ['COS', 'SIN', 'EXISTS']] +col_chi = [i+j+k for k in ['_i-1', '_i', '_i+1'] for i in ['CHI1_','ALTCHI1_', 'CHI2_','ALTCHI2_', 'CHI3_', 'CHI4_', 'CHI5_'] for j in ['COS', 'SIN', 'EXISTS']] col_hbprev = ['O_'+i+'_i-1' for i in ['d_HA', '_COS_H', '_COS_A', '_EXISTS']] col_hbond = [i+j+'_i' for i in ['Ha_', 'HN_', 'O_'] for j in ['d_HA', '_COS_H', '_COS_A', '_EXISTS']] col_hbnext = ['HN_'+i+'_i+1' for i in ['d_HA', '_COS_H', '_COS_A', '_EXISTS']] col_s2 = ['S2'+i for i in ['_i-1', '_i', '_i+1']] struc_cols = col_phipsi + col_chi + col_hbprev + col_hbond + col_hbnext + col_s2 blosum_names = ['BLOSUM62_NUM_'+paper_order[i].upper() for i in range(20)] -#blosum_names = ['BLOSUM62_NUM_'+sorted(IUPACData.protein_letters_3to1.keys())[i].upper() for i in range(20)] col_blosum = [blosum_names[i]+j for j in ['_i-1', '_i', '_i+1'] for i in range(20)] seq_cols = col_blosum bin_seq_cols = ['BINSEQREP_'+ sorted(IUPACData.protein_letters_3to1.keys())[i].upper() + j for j in ['_i-1', '_i', '_i+1'] for i in range(20)] @@ -76,20 +75,20 @@ # Define the names for the original Sparta+ Data Columns (same set as above but different order so we can assign column labels to data obtained directly from Yang) orig_cols = col_blosum[:20] orig_cols += [i + j for i in ['PHI_', 'PSI_'] for j in ['SIN_i-1', 'COS_i-1']] -orig_cols += [i + j + '_i-1' for i in ['CHI1_', 'CHI2_'] for j in ['SIN', 'COS', 'EXISTS']] +orig_cols += [i + j + '_i-1' for i in ['CHI1_','ALTCHI1_', 'CHI2_','ALTCHI2_', 'CHI3_', 'CHI4_', 'CHI5_'] for j in ['SIN', 'COS', 'EXISTS']] orig_cols += col_blosum[20:40] orig_cols += [i + j for i in ['PHI_', 'PSI_'] for j in ['SIN_i', 'COS_i']] -orig_cols += [i + j + '_i' for i in ['CHI1_', 'CHI2_'] for j in ['SIN', 'COS', 'EXISTS']] +orig_cols += [i + j + '_i' for i in ['CHI1_','ALTCHI1_', 'CHI2_','ALTCHI2_', 'CHI3_', 'CHI4_', 'CHI5_'] for j in ['SIN', 'COS', 'EXISTS']] orig_cols += col_blosum[40:] orig_cols += [i + j for i in ['PHI_', 'PSI_'] for j in ['SIN_i+1', 'COS_i+1']] -orig_cols += [i + j + '_i+1' for i in ['CHI1_', 'CHI2_'] for j in ['SIN', 'COS', 'EXISTS']] +orig_cols += [i + j + '_i+1' for i in ['CHI1_','ALTCHI1_', 'CHI2_','ALTCHI2_', 'CHI3_', 'CHI4_', 'CHI5_'] for j in ['SIN', 'COS', 'EXISTS']] orig_cols += ['O_'+i+'_i-1' for i in ['_EXISTS', 'd_HA', '_COS_A', '_COS_H']] orig_cols += [i+j+'_i' for i in ['HN_', 'Ha_', 'O_'] for j in ['_EXISTS', 'd_HA', '_COS_A', '_COS_H']] orig_cols += ['HN_'+i+'_i+1' for i in ['_EXISTS', 'd_HA', '_COS_A', '_COS_H']] orig_cols += ['S2'+i for i in ['_i-1', '_i', '_i+1']] # These are the names of the boolean columns in the Sparta+ features that indicate existance of chi1/chi2 angles as well as possible hydrogen bonds -exist_cols = [i + 'EXISTS' + k for k in ['_i-1', '_i', '_i+1'] for i in ['CHI1_', 'CHI2_']] +exist_cols = [i + 'EXISTS' + k for k in ['_i-1', '_i', '_i+1'] for i in ['CHI1_','ALTCHI1_', 'CHI2_','ALTCHI2_', 'CHI3_', 'CHI4_', 'CHI5_']] exist_cols += ['O_'+ '_EXISTS' +'_i-1', 'HN_' + '_EXISTS' + '_i+1'] exist_cols += [i + '_EXISTS' + '_i' for i in ['Ha_', 'HN_', 'O_']] # For completeness, here are the remaining columns @@ -99,17 +98,17 @@ # These columns are multiplied by 10 in the original Sparta+ data x10cols = [i + j for i in ['PHI_', 'PSI_'] for j in ['SIN_i-1', 'COS_i-1']] -x10cols += [i + j + '_i-1' for i in ['CHI1_', 'CHI2_'] for j in ['SIN', 'COS', 'EXISTS']] +x10cols += [i + j + '_i-1' for i in ['CHI1_','ALTCHI1_', 'CHI2_','ALTCHI2_', 'CHI3_', 'CHI4_', 'CHI5_'] for j in ['SIN', 'COS', 'EXISTS']] x10cols += [i + j for i in ['PHI_', 'PSI_'] for j in ['SIN_i', 'COS_i']] -x10cols += [i + j + '_i' for i in ['CHI1_', 'CHI2_'] for j in ['SIN', 'COS', 'EXISTS']] +x10cols += [i + j + '_i' for i in ['CHI1_','ALTCHI1_', 'CHI2_','ALTCHI2_', 'CHI3_', 'CHI4_', 'CHI5_'] for j in ['SIN', 'COS', 'EXISTS']] x10cols += [i + j for i in ['PHI_', 'PSI_'] for j in ['SIN_i+1', 'COS_i+1']] -x10cols += [i + j + '_i+1' for i in ['CHI1_', 'CHI2_'] for j in ['SIN', 'COS', 'EXISTS']] +x10cols += [i + j + '_i+1' for i in ['CHI1_','ALTCHI1_', 'CHI2_','ALTCHI2_', 'CHI3_', 'CHI4_', 'CHI5_'] for j in ['SIN', 'COS', 'EXISTS']] # Make separate lists of cosine, sine, distance columns phipsicos_cols = [i + 'COS_i-1' for i in ['PHI_', 'PSI_']] phipsicos_cols += [i + 'COS_i' for i in ['PHI_', 'PSI_']] phipsicos_cols += [i + 'COS_i+1' for i in ['PHI_', 'PSI_']] -chicos_cols = [i + 'COS' + k for k in ['_i-1', '_i', '_i+1'] for i in ['CHI1_', 'CHI2_']] +chicos_cols = [i + 'COS' + k for k in ['_i-1', '_i', '_i+1'] for i in ['CHI1_','ALTCHI1_', 'CHI2_','ALTCHI2_', 'CHI3_', 'CHI4_', 'CHI5_']] hbondcos_cols = ['O_'+i+'_i-1' for i in ['_COS_H', '_COS_A']] hbondcos_cols += [i+j+'_i' for i in ['Ha_', 'HN_', 'O_'] for j in ['_COS_H', '_COS_A']] hbondcos_cols += ['HN_'+i+'_i+1' for i in ['_COS_H', '_COS_A']] @@ -117,12 +116,14 @@ phipsisin_cols = [i + 'SIN_i-1' for i in ['PHI_', 'PSI_']] phipsisin_cols += [i + 'SIN_i' for i in ['PHI_', 'PSI_']] phipsisin_cols += [i + 'SIN_i-1' for i in ['PHI_', 'PSI_']] -chisin_cols = [i + 'SIN' + k for k in ['_i-1', '_i', '_i+1'] for i in ['CHI1_', 'CHI2_']] +chisin_cols = [i + 'SIN' + k for k in ['_i-1', '_i', '_i+1'] for i in ['CHI1_','ALTCHI1_', 'CHI2_','ALTCHI2_', 'CHI3_', 'CHI4_', 'CHI5_']] sin_cols = phipsisin_cols + chisin_cols # And a list for columns containing distance information hbondd_cols = ['O_d_HA_i-1'] hbondd_cols += [i+'d_HA_i' for i in ['Ha_', 'HN_', 'O_']] hbondd_cols += ['HN_d_HA_i+1'] +hbondd_sidechain_cols = [i+j for i in ['HB', 'HB1', 'HB2', 'HB3', 'HD1', 'HD2', 'HD21', 'HD22', 'HD3', 'HE', 'HE1', 'HE2', 'HE21', 'HE22', 'HG', 'HG1', 'HG12', 'HG13', 'HG2', 'HG3', 'HZ','HD11', 'HD12', 'HD13', 'HD23', 'HE3','HZ3','HH2','HZ2', 'HZ1', 'HG21', 'HG22', 'HG23'] for j in ['_dHA', '_COS_H', '_COS_A']] + # Need a list of columns that will be subject to noise if we wish to use noise injection angle_cols = cos_cols + sin_cols @@ -143,8 +144,8 @@ # Define the names for the _i+1 and _i-1 columns to allow dropping them for RNNs im1_cols = ['PSI_'+i for i in ['COS_i-1', 'SIN_i-1']] ip1_cols = ['PHI_'+i for i in ['COS_i+1', 'SIN_i+1']] -im1_cols += [i+j+'_i-1' for i in ['CHI1_', 'CHI2_'] for j in ['COS', 'SIN', 'EXISTS']] -ip1_cols += [i+j+'_i+1' for i in ['CHI1_', 'CHI2_'] for j in ['COS', 'SIN', 'EXISTS']] +im1_cols += [i+j+'_i-1' for i in ['CHI1_','ALTCHI1_', 'CHI2_','ALTCHI2_', 'CHI3_', 'CHI4_', 'CHI5_'] for j in ['COS', 'SIN', 'EXISTS']] +ip1_cols += [i+j+'_i+1' for i in ['CHI1_','ALTCHI1_', 'CHI2_','ALTCHI2_', 'CHI3_', 'CHI4_', 'CHI5_'] for j in ['COS', 'SIN', 'EXISTS']] im1_cols += col_hbprev ip1_cols += col_hbnext im1_cols += ['S2_i-1'] @@ -162,23 +163,30 @@ 'BLOSUM62_NUM_GLY_i-1', 'BLOSUM62_NUM_HIS_i-1', 'BLOSUM62_NUM_ILE_i-1', 'BLOSUM62_NUM_LYS_i-1', 'BLOSUM62_NUM_LEU_i-1', 'BLOSUM62_NUM_MET_i-1', 'BLOSUM62_NUM_ASN_i-1', 'BLOSUM62_NUM_PRO_i-1', 'BLOSUM62_NUM_GLN_i-1', 'BLOSUM62_NUM_ARG_i-1', 'BLOSUM62_NUM_SER_i-1', 'BLOSUM62_NUM_THR_i-1', 'BLOSUM62_NUM_VAL_i-1', 'BLOSUM62_NUM_TRP_i-1', 'BLOSUM62_NUM_TYR_i-1', 'PHI_SIN_i-1', 'PHI_COS_i-1', 'PSI_SIN_i-1', 'PSI_COS_i-1', 'CHI1_SIN_i-1', - 'CHI1_COS_i-1', 'CHI1_EXISTS_i-1', 'CHI2_SIN_i-1', 'CHI2_COS_i-1', 'CHI2_EXISTS_i-1', 'BLOSUM62_NUM_ALA_i', 'BLOSUM62_NUM_CYS_i', 'BLOSUM62_NUM_ASP_i', + 'CHI1_COS_i-1', 'CHI1_EXISTS_i-1', 'ALTCHI1_SIN_i-1', 'ALTCHI1_COS_i-1', 'ALTCHI1_EXISTS_i-1', + 'CHI2_SIN_i-1', 'CHI2_COS_i-1', 'CHI2_EXISTS_i-1', 'ALTCHI2_SIN_i-1', 'ALTCHI2_COS_i-1', 'ALTCHI2_EXISTS_i-1', 'CHI3_SIN_i-1', 'CHI3_COS_i-1', 'CHI3_EXISTS_i-1', + 'CHI4_SIN_i-1', 'CHI4_COS_i-1', 'CHI4_EXISTS_i-1', 'CHI5_SIN_i-1', 'CHI5_COS_i-1', 'CHI5_EXISTS_i-1' + 'BLOSUM62_NUM_ALA_i', 'BLOSUM62_NUM_CYS_i', 'BLOSUM62_NUM_ASP_i', 'BLOSUM62_NUM_GLU_i', 'BLOSUM62_NUM_PHE_i', 'BLOSUM62_NUM_GLY_i', 'BLOSUM62_NUM_HIS_i', 'BLOSUM62_NUM_ILE_i', 'BLOSUM62_NUM_LYS_i', 'BLOSUM62_NUM_LEU_i', 'BLOSUM62_NUM_MET_i', 'BLOSUM62_NUM_ASN_i', 'BLOSUM62_NUM_PRO_i', 'BLOSUM62_NUM_GLN_i', 'BLOSUM62_NUM_ARG_i', 'BLOSUM62_NUM_SER_i', 'BLOSUM62_NUM_THR_i', 'BLOSUM62_NUM_VAL_i', 'BLOSUM62_NUM_TRP_i', 'BLOSUM62_NUM_TYR_i', 'PHI_SIN_i', 'PHI_COS_i', 'PSI_SIN_i', 'PSI_COS_i', 'CHI1_SIN_i', 'CHI1_COS_i', - 'CHI1_EXISTS_i', 'CHI2_SIN_i', 'CHI2_COS_i', 'CHI2_EXISTS_i', 'BLOSUM62_NUM_ALA_i+1', 'BLOSUM62_NUM_CYS_i+1', 'BLOSUM62_NUM_ASP_i+1', + 'CHI1_EXISTS_i', 'ALTCHI1_SIN_i', 'ALTCHI1_COS_i', 'ALTCHI1_EXISTS_i', + 'CHI2_SIN_i', 'CHI2_COS_i', 'CHI2_EXISTS_i', 'ALTCHI2_SIN_i', 'ALTCHI2_COS_i', 'ALTCHI2_EXISTS_i', 'CHI3_SIN_i', 'CHI3_COS_i', 'CHI3_EXISTS_i', + 'CHI4_SIN_i', 'CHI4_COS_i', 'CHI4_EXISTS_i', 'CHI5_SIN_i', 'CHI5_COS_i', 'CHI5_EXISTS_i', 'BLOSUM62_NUM_ALA_i+1', 'BLOSUM62_NUM_CYS_i+1', 'BLOSUM62_NUM_ASP_i+1', 'BLOSUM62_NUM_GLU_i+1', 'BLOSUM62_NUM_PHE_i+1', 'BLOSUM62_NUM_GLY_i+1', 'BLOSUM62_NUM_HIS_i+1', 'BLOSUM62_NUM_ILE_i+1', 'BLOSUM62_NUM_LYS_i+1', 'BLOSUM62_NUM_LEU_i+1', 'BLOSUM62_NUM_MET_i+1', 'BLOSUM62_NUM_ASN_i+1', 'BLOSUM62_NUM_PRO_i+1', 'BLOSUM62_NUM_GLN_i+1', 'BLOSUM62_NUM_ARG_i+1', 'BLOSUM62_NUM_SER_i+1', 'BLOSUM62_NUM_THR_i+1', 'BLOSUM62_NUM_VAL_i+1', 'BLOSUM62_NUM_TRP_i+1', 'BLOSUM62_NUM_TYR_i+1', 'PHI_SIN_i+1', 'PHI_COS_i+1', -'PSI_SIN_i+1', 'PSI_COS_i+1', 'CHI1_SIN_i+1', 'CHI1_COS_i+1', 'CHI1_EXISTS_i+1', 'CHI2_SIN_i+1', 'CHI2_COS_i+1', 'CHI2_EXISTS_i+1', 'O__EXISTS_i-1', +'PSI_SIN_i+1', 'PSI_COS_i+1', 'CHI1_SIN_i+1', 'CHI1_COS_i+1', 'CHI1_EXISTS_i+1', 'ALTCHI1_SIN_i+1', 'ALTCHI1_COS_i+1', 'ALTCHI1_EXISTS_i+1', + 'CHI2_SIN_i+1', 'CHI2_COS_i+1', 'CHI2_EXISTS_i+1', 'ALTCHI2_SIN_i+1', 'ALTCHI2_COS_i+1', 'ALTCHI2_EXISTS_i+1', 'CHI3_SIN_i+1', 'CHI3_COS_i+1', 'CHI3_EXISTS_i+1', + 'CHI4_SIN_i+1', 'CHI4_COS_i+1', 'CHI4_EXISTS_i+1', 'CHI5_SIN_i+1', 'CHI5_COS_i+1', 'CHI5_EXISTS_i+1', 'O__EXISTS_i-1', 'O_d_HA_i-1', 'O__COS_A_i-1', 'O__COS_H_i-1', 'HN__EXISTS_i', 'HN_d_HA_i', 'HN__COS_A_i', 'HN__COS_H_i', 'Ha__EXISTS_i', 'Ha_d_HA_i', 'Ha__COS_A_i', 'Ha__COS_H_i', 'O__EXISTS_i', 'O_d_HA_i', 'O__COS_A_i', 'O__COS_H_i', 'HN__EXISTS_i+1', 'HN_d_HA_i+1', 'HN__COS_A_i+1', 'HN__COS_H_i+1', 'S2_i-1', 'S2_i', 'S2_i+1'] spartap_cols=sp_feat_cols+atom_names+[a+"_RC" for a in atom_names]+["FILE_ID","RESNAME","RES_NUM"] col_square=["%s_%s_%s"%(a,b,c) for a in ['PHI','PSI'] for b in ['COS','SIN'] for c in ['i-1','i','i+1']] -dropped_cols=["DSSP_%s_%s"%(a,b) for a in ["PHI","PSI"] for b in ['i-1','i','i+1']]+["BMRB_RES_NUM","MATCHED_BMRB","CG","HA2_RING","HA3_RING","RCI_S2","identifier"] +dropped_cols=["DSSP_%s_%s"%(a,b) for a in ["PHI","PSI"] for b in ['i-1','i','i+1']]+["BMRB_RES_NUM","MATCHED_BMRB","HA2_RING","HA3_RING","RCI_S2","identifier"] col_lift=[col for col in sp_feat_cols if "BLOSUM" not in col and "_i-1" not in col and "_i+1" not in col] -non_numerical_cols=['3_10_HELIX_SS_i',"A_HELIX_SS_i","BEND_SS_i","B_BRIDGE_SS_i","CHI1_EXISTS_i","CHI2_EXISTS_i","HN__EXISTS_i","Ha__EXISTS_i","NONE_SS_i","O__EXISTS_i","PI_HELIX_SS_i","STRAND_SS_i","TURN_SS_i"]+protein_letters +non_numerical_cols=['3_10_HELIX_SS_i',"A_HELIX_SS_i","BEND_SS_i","B_BRIDGE_SS_i","CHI1_EXISTS_i","ALTCHI1_EXISTS_i", "CHI2_EXISTS_i","ALTCHI2_EXISTS_i", "CHI3_EXISTS_i", "CHI4_EXISTS_i", "CHI5_EXISTS_i","HN__EXISTS_i","Ha__EXISTS_i","NONE_SS_i","O__EXISTS_i","PI_HELIX_SS_i","STRAND_SS_i","TURN_SS_i"]+protein_letters # These are the names of the columns that are not in Sparta+ but are in the un-augmented features from our extraction cols_notinsp = dssp_cols + hse_cols + ext_seq_cols @@ -599,7 +607,7 @@ def get_chis(data, resname): #resname_dict = {'ASN' : [-2, -3, 1, 0, -3], 'HIS' : [-2, -3, 1, 0, -1], 'TRP' : [-3, -2, -4, -3, 1], 'ASP' : [-2, -3, 6, 2, -3], 'LEU' : [-1, -1, -4, -3, 0], 'PHE' : [-2, -2, -3, -3, 6], 'TYR' : [-2, -2, -3, -2, 3], 'VAL' : [0, -1, -3, -2, -1], 'ILE' : [-1, -1, -3, -3, 0]} blos = resname_blos_dict[resname] if resname == 'VAL': - chi_name = 'CHI1_EXISTS_i' + chi_name = 'ALTCHI1_EXISTS_i' else: chi_name = 'CHI2_EXISTS_i' dat = data[(data['BLOSUM62_NUM_ALA_i'] == blos[0]) & (data['BLOSUM62_NUM_CYS_i'] == blos[1]) & (data['BLOSUM62_NUM_ASP_i'] == blos[2]) & (data['BLOSUM62_NUM_GLU_i'] == blos[3]) & (data['BLOSUM62_NUM_PHE_i'] == blos[4])] @@ -611,7 +619,6 @@ def chi2_exist_nums(data, resname): nres = len(chis) nchis = len(chis[chis < 9]) return (nres, nchis) - bestH_fckwargs = {'activ' : 'prelu', 'lrate' : 0.001, 'mom' : [0.9, 0.999], 'dec' : 1*10**-6, 'epochs' : 500, 'min_epochs' : 50, 'opt_type' : 'adam', 'do' : 0.4, 'reg' : 0*10**-5, @@ -623,3 +630,4 @@ def chi2_exist_nums(data, resname): 'opt_override' : False, 'noise' : None, 'noise_type': 'percent', 'noise_dist' : 'normal', 'batch_size' : 64, 'lsuv_batch' : 2048} + diff --git a/spartap_features.py b/spartap_features.py index 0731819..5a99783 100644 --- a/spartap_features.py +++ b/spartap_features.py @@ -24,7 +24,10 @@ import numpy as np -atom_names = ['HA', 'H', 'CA', 'CB', 'C', 'N'] + +atom_names = ['C', 'CA', 'CB', 'CD', 'CD1', 'CD2', 'CE', 'CE1', 'CE3', 'CE2', 'CG', 'CG1', 'CG2', 'CH2', 'CZ', 'CZ2', 'CZ3', +'H', 'HA', 'HB', 'HB2', 'HB3', 'HD1', 'HD2', 'HD21', 'HD22', 'HD3', 'HE', 'HE1', 'HE2', 'HE3', 'HE21', 'HE22', 'HG', 'HG1', 'HG12', 'HG13', 'HG2', 'HG3', 'HH2', 'HZ', 'HZ2', 'HZ3', +'N', 'ND2', 'NE1', 'NE2'] #Wishart et al. in J-Bio NMR, 5 (1995) 67-81. paper_order = ['Ala', 'Cys','Asp','Glu','Phe','Gly','His','Ile','Lys','Leu','Met','Asn','Pro','Gln','Arg','Ser','Thr','Val','Trp','Tyr'] @@ -53,6 +56,50 @@ rc_ala['CB'] = [19.1, 28, 41.1, 29.9, 39.6, np.nan, 29, 38.8, 33.1, 42.4, 32.9, 38.9, 32.1, 29.4, 30.9, 63.8, 69.8, 32.9, 29.6, 38.8] +rc_ala['CG'] = [np.nan, np.nan, 179.7, 36.3, 138.8, np.nan, 133.53, np.nan, 24.8, 27.0, 32.1 , 177.0, 27.4, 33.8, 27.2, np.nan, np.nan, np.nan, 111.7, 129.69] +rc_ala['CD'] = [np.nan, np.nan, np.nan, 183.6, np.nan, np.nan, np.nan, np.nan, 29.1, np.nan, np.nan, np.nan, 50.6, 180.3, 43.4, np.nan, np.nan, np.nan, np.nan, np.nan] +rc_ala['CD1'] = [np.nan, np.nan, np.nan, np.nan, 131.7, np.nan, np.nan, 14.1, np.nan, 24.9, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 127.1, 132.88] +rc_ala['CD2'] = [np.nan, np.nan, np.nan, np.nan, 131.7, np.nan, 119.9, np.nan, np.nan, 23.5, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 126.5, 132.85] +rc_ala['CE'] = [np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 42.1, np.nan, 17.0, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan] +rc_ala['CE1'] = [np.nan, np.nan, np.nan, np.nan, 131.2, np.nan, 138.5, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 118.4] +rc_ala['CE2'] = [np.nan, np.nan, np.nan, np.nan, 131.2, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 138.9, 118.21] +rc_ala['CG1'] = [np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 27.3, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 21.2, np.nan, np.nan] +rc_ala['CG2'] = [np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 17.5, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 21.6, 21.2, np.nan, np.nan] +rc_ala['CZ'] = [np.nan, np.nan, np.nan, np.nan, 129.3, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 159.6, np.nan, np.nan, np.nan, np.nan, 158.64] +rc_ala['HB'] = [1.4, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 1.8, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 4.2, 2.0, np.nan, np.nan] +rc_ala['HB2'] = [np.nan, 2.9, 2.7, 2.0, 3.1, np.nan, 3.2, np.nan, 1.8, 1.6, 2.1, 2.8, 2.3, 2.1, 1.8, 3.9, np.nan, np.nan, 3.3, 2.94] +rc_ala['HB3'] = [np.nan, 2.9, 2.7, 2.0, 3.1, np.nan, 3.1, np.nan, 1.8, 1.6, 2.0, 2.8, 1.9, 2.1, 1.8, 3.9, np.nan, np.nan, 3.2, 2.78] +rc_ala['HD1'] = [np.nan, np.nan, np.nan, np.nan, 7.2, np.nan, 10.69, 0.8, np.nan, 0.9, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 7.2, 6.91] +rc_ala['HD2'] = [np.nan, np.nan, np.nan, np.nan, 7.2, np.nan, 7.1, np.nan, 1.7, 0.8, np.nan, np.nan, 3.6, np.nan, 3.2, np.nan, np.nan, np.nan, np.nan, 6.94] +rc_ala['HD21'] = [np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 7.6, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan] +rc_ala['HD22'] = [np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 6.9, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan] +rc_ala['HD3'] = [np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 1.7, np.nan, np.nan, np.nan, 3.6, np.nan, 3.2, np.nan, np.nan, np.nan, np.nan, np.nan] +rc_ala['HE'] = [np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 2.1, np.nan, np.nan, np.nan, 7.2, np.nan, np.nan, np.nan, np.nan, np.nan] +rc_ala['HE1'] = [np.nan, np.nan, np.nan, np.nan, 7.3, np.nan, 7.8, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 10.1, 6.69] +rc_ala['HE2'] = [np.nan, np.nan, np.nan, np.nan, 7.3, np.nan, 12.61, np.nan, 3.0, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 6.69] +rc_ala['HE21'] = [np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 7.3, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan] +rc_ala['HE22'] = [np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 6.9, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan] +rc_ala['HE3'] = [np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 3.0, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 7.5, np.nan] +rc_ala['HG'] = [np.nan, 1.8, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 1.6, np.nan, np.nan, np.nan, np.nan, np.nan, 5.7, np.nan, np.nan, np.nan, np.nan] +rc_ala['HG1'] = [np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 5.6, 0.9, np.nan, np.nan] +rc_ala['HG12'] = [np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 1.4, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan] +rc_ala['HG13'] = [np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 1.2, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan] +rc_ala['HG2'] = [np.nan, np.nan, np.nan, 2.3, np.nan, np.nan, np.nan, 0.9, 1.4, np.nan, 2.5, np.nan, 2.0, 2.4, 1.6, np.nan, 1.2, 0.9, np.nan, np.nan] +rc_ala['HG3'] = [np.nan, np.nan, np.nan, 2.3, np.nan, np.nan, np.nan, np.nan, 1.4, np.nan, 2.5, np.nan, 2.0, 2.4, 1.6, np.nan, np.nan, np.nan, np.nan, np.nan] +rc_ala['HZ'] = [np.nan, np.nan, np.nan, np.nan, 7.25, np.nan, np.nan, np.nan, 7.5, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan] +rc_ala['CE3'] = [np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 120.8, np.nan] +rc_ala['CZ3'] = [np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 121.6, np.nan] +rc_ala['HZ3'] = [np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 7.1, np.nan] +rc_ala['CH2'] = [np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 124.5, np.nan] +rc_ala['HH2'] = [np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 7.2, np.nan] +rc_ala['CZ2'] = [np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 114.6, np.nan] +rc_ala['HZ2'] = [np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 7.4, np.nan] +rc_ala['ND2'] = [np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 112.8, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan] +rc_ala['NE1'] = [np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 129.4, np.nan] +rc_ala['NE2'] = [np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 177.4, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 112.3, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan] + + + randcoil_ala = {i: dict(zip(paper_order, rc_ala[i])) for i in atom_names} # When the residue in question is followed by a Proline, we instead use: rc_pro = {} @@ -71,8 +118,54 @@ 53.3, 51.3, 61.5, 53.7, 54.0, 56.4, 59.8, 59.8, 55.7, 55.8] rc_pro['CB'] = [18.1, 27.1, 40.9, 29.2, 39.1, np.nan, 29.0, 38.7, 32.6, 41.7, 32.4, 38.7, 30.9, 28.8, 30.2, 63.3, 69.8, 32.6, 28.9, 38.3] + +rc_pro['CG'] = rc_ala['CG'] +rc_pro['CD'] = rc_ala['CD'] +rc_pro['CD1'] = rc_ala['CD1'] +rc_pro['CD2'] = rc_ala['CD2'] +rc_pro['CE'] = rc_ala['CE'] +rc_pro['CE1'] = rc_ala['CE1'] +rc_pro['CE2'] = rc_ala['CE2'] +rc_pro['CG1'] = rc_ala['CG1'] +rc_pro['CG2'] = rc_ala['CG2'] +rc_pro['CZ'] = rc_ala['CZ'] +rc_pro['HB'] = rc_ala['HB'] +rc_pro['HB2'] = rc_ala['HB2'] +rc_pro['HB3'] = rc_ala['HB3'] +rc_pro['HD1'] = rc_ala['HD1'] +rc_pro['HD2'] = rc_ala['HD2'] +rc_pro['HD21']= rc_ala['HD21'] +rc_pro['HD22']= rc_ala['HD22'] +rc_pro['HD3'] = rc_ala['HD3'] +rc_pro['HE'] = rc_ala['HE'] +rc_pro['HE1'] = rc_ala['HE1'] +rc_pro['HE2'] = rc_ala['HE2'] +rc_pro['HE21']= rc_ala['HE21'] +rc_pro['HE22']= rc_ala['HE22'] +rc_pro['HE3'] = rc_ala['HE3'] +rc_pro['HG'] = rc_ala['HG'] +rc_pro['HG1'] = rc_ala['HG1'] +rc_pro['HG12']= rc_ala['HG12'] +rc_pro['HG13']= rc_ala['HG13'] +rc_pro['HG2'] = rc_ala['HG2'] +rc_pro['HG3'] = rc_ala['HG3'] +rc_pro['HZ'] = rc_ala['HZ'] +rc_pro['CE3'] = rc_ala['CE3'] +rc_pro['CZ3'] = rc_ala['CZ3'] +rc_pro['HZ3'] = rc_ala['HZ3'] +rc_pro['CH2'] = rc_ala['CH2'] +rc_pro['HH2'] = rc_ala['HH2'] +rc_pro['CZ2'] = rc_ala['CZ2'] +rc_pro['HZ2'] = rc_ala['HZ2'] +rc_pro['ND2'] = rc_ala['ND2'] +rc_pro['NE1'] = rc_ala['NE1'] +rc_pro['NE2'] = rc_ala['NE2'] + + + + randcoil_pro = {i: dict(zip(paper_order, rc_pro[i])) for i in atom_names} -oxidized_cys_correction = {"H": 0.11, "HA": 0.16, "C": 0, "CA": -2.8, "CB": 13.1, "N": -0.2} +oxidized_cys_correction = {"H": 0.11, "HA": 0.16, "C": 0, "CA": -2.8, "CB": 13.1, "N": -0.2, "CG": np.nan, 'CD': np.nan, 'CD1': np.nan, 'CD2': np.nan, 'CE': np.nan, 'CE1': np.nan, 'CE2': np.nan, 'CG1': np.nan, 'CG2': np.nan, 'CZ': np.nan, 'HB': np.nan, 'HB2': np.nan, 'HB3': np.nan, 'HD1': np.nan, 'HD2': np.nan, 'HD21': np.nan, 'HD22': np.nan, 'HD3': np.nan, 'HE': np.nan, 'HE1': np.nan, 'HE2': np.nan, 'HE21': np.nan, 'HE22': np.nan, 'HE3': np.nan, 'HG': np.nan, 'HG1': np.nan, 'HG12': np.nan, 'HG13': np.nan, 'HG2': np.nan, 'HG3': np.nan, 'HZ': np.nan, 'CE3': np.nan, 'CZ3': np.nan, 'HZ3': np.nan, 'CH2': np.nan, 'HH2': np.nan, 'CZ2': np.nan, 'HZ2': np.nan, 'ND2': np.nan,'NE': np.nan, 'NE1': np.nan,'NE2': np.nan} secondary_struc_dict = dict(zip(['H', 'B', 'E', 'G', 'I', 'T', 'S', '-'], [list(np.identity(8)[i]) for i in range(8)])) max_asa_dict = dict(zip(paper_order, [121.0, 148.0, 187.0, 214.0, 228.0, 97.0, 216.0, 195.0, 230.0, 191.0, 203.0, 187.0, 154.0, 214.0, 265.0, 143.0, 163.0, 165.0, 264.0, 255.0])) @@ -167,7 +260,7 @@ def _fix_atom_type(start_atom_type): Returns: atom_type - The fixed atom type (str) ''' - + atom_type = [ch for ch in start_atom_type] if atom_type[0].isnumeric(): atom_type.append(atom_type[0]) @@ -184,14 +277,14 @@ def _fix_res_name(start_res_name): Fix wrong residue names This is just removing extraneous capital letters at the front of some residue names - + Args: start_res_name - Intital residue name (Str) Returns: res_name - The fixed residue name (Str) ''' - + res_name = start_res_name if len(start_res_name) > 3: res_name = start_res_name[1:] @@ -200,11 +293,11 @@ def _fix_res_name(start_res_name): def get_bfactor(self, res_obj, atoms='all'): '''Function to get the b-factor for a given residue. Can return the average of [C, CA, CB, H, HA, O] atoms or average all atoms in the residue. - + args: res_obj - Residue for which an average b-factor is desired (Biopython.PDB Residue object) atoms - Which atoms' b-factors to average. Accepts "all" or "set6" (Str) - + returns: bfact - Average b-factor (Float) ''' @@ -237,8 +330,149 @@ def get_bfactor(self, res_obj, atoms='all'): pass bfact = btot / 6 return bfact - + + + def electric_field(self, nn_tree, res_object_list, rad=10.0): + + + ''' + Function to calculate electric field for hydrogen and nitrogen atoms + Args: + rad = 10 - following the literature: DOI:10.1021/acs.biochem.7b00170 + nn_tree - A tree containing the distances between atoms in the set of interest (Bio.PDB.NeighborSearch) + + ''' + + #Make sure all residues have unique numbers + res_numbers = [i.get_id()[1] for i in res_object_list] #list of res numbers + if len(res_numbers)>len(set(res_numbers)): + raise Exception('Not all residue numbers are unique in electric_field res_object_list') + + atom_names_target = ['H', 'HA', 'HB', 'HB2', 'HB3', 'HD1', 'HD2', 'HD21', 'HD22', 'HD3', 'HE', 'HE1', 'HE2', 'HE3', 'HE21', 'HE22', 'HG', 'HG1', 'HG12', 'HG13', 'HG2', 'HG3', 'HH2', 'HZ', 'HZ2', 'HZ3', 'N', 'ND2', 'NE1', 'NE2'] + + + partners = {"GLY": {"H": "N", "HA2": "CA", "HA3": "CA", "N": "CA"}, + "ILE": {"H": "N", "HA": "CA", "HB": "CB", "HD1": "CD1", "HD2": "CD1", "HD3": "CD1", "HG12": "CG1", "HG13": "CG1", "HG21": "CG2", "HG22": "CG2", "HG23": "CG2", "N": "CA"}, + "VAL": {"H": "N", "HA": "CA", "HG12": "CG1", "HG13": "CG1", "HG21": "CG2", "HG22": "CG2", "HB": "CB", "HG11": "CG1", "HG23": "CG2", "N": "CA"}, + "ARG": {"H": "N", "HA": "CA", "HG2": "CG", "HB2": "CB", "HB3": "CB", "HD2": "CD", "HD3": "CD", "HE": "NE", "HG3": "CG","HH11": "NH1", "HH12": "NH1", "HH21": "NH2", "HH22": "NH2", "N": "CA", "NE": "CD", "NH1": "CZ", "NH2": "CZ"}, + "TRP": {"H": "N", "HA": "CA", "HH2": "CH2", "HB2": "CB", "HB3": "CB", "HD1": "CD1", "HE1": "NE1", "HE3": "CE3", "HZ2": "CZ2", "HZ3": "CZ3", "N": "CA" , "NE1": "CE2"}, + "GLU": {"H": "N", "HA": "CA", "HG2": "CG", "HG2": "CG", "HB2": "CB", "HB3": "CB", "HE2": "OE2", "HG3": "CG", "N": "CA"}, + "GLN": {"H": "N", "HA": "CA", "HG2": "CG", "HB2": "CB", "HB3": "CB", "HE21": "NE2", "HE22": "NE2", "HG3": "CG", "N": "CA", "NE2": "CD"}, + "LYS": {"H": "N", "HA": "CA", "HG2": "CG", "HB2": "CB", "HB3": "CB", "HD2": "CD", "HD3": "CD", "HE2": "CE", "HE3": "CE", "HG3": "CG", "HZ1": "NZ", "HZ2": "NZ", "HZ3": "NZ", "N": "CA", "NZ": "CE"}, + "MET": {"H": "N", "HA": "CA", "HG2": "CG", "HB2": "CB", "HB3": "CB", "HE1": "CE", "HE2": "CE", "HE3": "CE", "HG3": "CG", "N": "CA"}, + "PRO": {"H": "N", "HA": "CA", "HG2": "CG", "HB2": "CB", "HB3": "CB", "HD2": "CD", "HD3": "CD", "HG3": "CG", "N": "CA"}, + "THR": {"H": "N", "HA": "CA", "HG21": "CG2", "HG22": "CG2", "HB": "CB", "HG1": "OG1", "HG23": "CG2", "N": "CA"}, + "ALA": {"H": "N", "HA": "CA", "HB1": "CB", "HB2": "CB", "HB3": "CB", "N": "CA"}, + "ASP": {"H": "N", "HA": "CA", "HB2": "CB", "HB3": "CB", "HD2": "OD2", "N": "CA"}, + "ASN": {"H": "N", "HA": "CA", "HB2": "CB", "HB3": "CB", "HD21": "ND2", "HD22": "ND2", "N": "CA", "ND2": "CG"}, + "CYS": {"H": "N", "HA": "CA", "HB2": "CB", "HB3": "CB", "HG": "SG", "N": "CA"}, + "HIS": {"H": "N", "HA": "CA", "HB2": "CB", "HB3": "CB", "HD1": "ND1", "HD2": "CD2", "HE1": "CE1", "HE2": "NE2", "N": "CA", "NE2": "CD2", "ND1": "CG"}, + "LEU": {"H": "N", "HA": "CA", "HB2": "CB", "HB3": "CB", "HD11": "CD1", "HD12": "CD1", "HD13": "CD1", "HD21": "CD2", "HD22": "CD2", "HD23": "CD2", "HG": "CG", "N": "CA"}, + "PHE": {"H": "N", "HA": "CA", "HB2": "CB", "HB3": "CB", "HD1": "CD1", "HD2": "CD2", "HE1": "CE1", "HE2": "CE2", "HZ": "CZ", "N": "CA"}, + "SER": {"H": "N", "HA": "CA", "HB2": "CB", "HB3": "CB", "HG": "OG", "N": "CA"}, + "TYR": {"H": "N", "HA": "CA", "HB2": "CB", "HB3": "CB", "HD1": "CD1", "HD2": "CD2", "HE1": "CE1", "HE2": "CE2", "HH": "OH", "N": "CA"}} + source_atoms_dict = {'GLY': {'O': -0.568, 'N': -0.416, 'C': 0.597, 'H': 0.272, 'CA': -0.025, 'HA2': 0.07, 'HA2': 0.07}, + 'ILE': {'O': -0.568, 'N': -0.416, 'C': 0.597, 'H': 0.275, 'CA': 0.060, 'CB': 0.130, 'HA': 0.087, 'HB': 0.019, 'CG2': -0.320, 'HG21': 0.088, 'HG22': 0.088, 'HG23': 0.088, 'CG1': -0.043, 'HG12': 0.024, 'HG13': 0.024, 'CD1': -0.066, 'HD11': 0.019, 'HD12': 0.019, 'HD13': 0.019}, + 'VAL': {'O': -0.568, 'N': -0.416, 'C': 0.597, 'H': 0.272, 'CA': -0.088, 'CB': 0.299, 'HA': 0.097, 'HB': -0.030, 'CG1': -0.319, 'HG11': 0.079, 'HG12': 0.079, 'HG13': 0.079, 'CG2': -0.319, 'HG21': 0.079, 'HG22': 0.079, 'HG23': 0.079}, + 'ARG': {'O': -0.589, 'N': -0.348, 'C': 0.734, 'H': 0.275, 'CA': -0.264, 'CB': -0.001, 'HA': 0.156, 'HB2': 0.033, 'HB3': 0.033, 'CG': 0.039, 'HG2': 0.029, 'HG3': 0.029, 'CD': 0.049, 'HD2': 0.069, 'HD3': 0.069, 'NE': -0.530, 'HE': 0.346, 'CZ': 0.808, 'NH1': -0.823, 'HH11': 0.448, 'HH12': 0.448, 'NH2': -0.823, 'HH21': 0.448, 'HH22': 0.448}, + 'TRP': {'O': -0.568, 'N': -0.416, 'C': 0.597, 'H': 0.272, 'CA': -0.028, 'CB': -0.005, 'HA': 0.112, 'HB2': 0.034, 'HB3': 0.034, 'CG': -0.142, 'CD1': -0.164, 'HD1': 0.206, 'NE1': -0.342, 'HE1': 0.341, 'CE2': 0.138, 'CZ2': -0.260, 'HZ2': 0.157, 'CH2': -0.113, 'HH2': 0.142, 'CZ3': -0.197, 'HZ3': 0.145, 'CE3': -0.239, 'HE3': 0.170, 'CD2': 0.124}, + 'GLU': {'O': -0.582, 'N': -0.416, 'C': 0.537, 'H': 0.272, 'CA': 0.040, 'CB': 0.056, 'HA': 0.085, 'HB2': 0.017, 'HB3': 0.017, 'CG': 0.014, 'HG2': 0.035, 'HG3': 0.035, 'CD': 0.805, 'OE1': -0.819, 'OE2': -0.819}, + 'GLN': {'O': -0.568, 'N': -0.416, 'C': 0.597, 'H': 0.272, 'CA': -0.003, 'CB': -0.004, 'HA': 0.085, 'HB2': 0.017, 'HB3': 0.017, 'CG': -0.065, 'HG2': 0.035, 'HG3': 0.035, 'CD': 0.695, 'OE1': -0.609, 'NE2': -0.941, 'HE21': 0.425, 'HE22': 0.425}, + 'LYS': {'O': -0.589, 'N': -0.416, 'C': 0.734, 'H': 0.272, 'CA': -0.240, 'CB': -0.009, 'HA': 0.143, 'HB2': 0.036, 'HB3': 0.036, 'CG': 0.019, 'HG2': 0.010, 'HG3': 0.010, 'CD': -0.048, 'HD2': 0.062, 'HD3': 0.062, 'CE': -0.014, 'HE2': 0.114, 'HE3': 0.114, 'NZ': -0.385, 'HZ1': 0.340, 'HZ2': 0.340, 'HZ3': 0.340}, + 'MET': {'O': -0.568, 'N': -0.416, 'C': 0.597, 'H': 0.272, 'CA': -0.024, 'CB': 0.003, 'HA': 0.088, 'HB2': 0.024, 'HB3': 0.024, 'CG': 0.002, 'HG2': 0.044, 'HG3': 0.044, 'SD': -0.274, 'CE': -0.054, 'HE1': 0.068, 'HE2': 0.068, 'HE3': 0.068}, + 'PRO': {'O': -0.548, 'N': -0.255, 'C': 0.590, 'H': 0.272, 'CA': -0.027, 'CB': -0.007, 'HA': 0.064, 'CD': 0.019, 'HD2': 0.039, 'HD3': 0.039, 'CG': 0.019, 'HG2': 0.019, 'HG3': 0.019, 'HB2': 0.025, 'HB3': 0.025}, + 'THR': {'O': -0.568, 'N': -0.416, 'C': 0.597, 'H': 0.272, 'CA': -0.039, 'CB': 0.365, 'HA': 0.101, 'HB': 0.004, 'OG1': -0.676, 'HG1': 0.410, 'CG2': -0.244, 'HG21': 0.064, 'HG22': 0.064, 'HG23': 0.064}, + 'ALA': {'O': -0.568, 'N': -0.416, 'C': 0.597, 'H': 0.272, 'CA': 0.034, 'CB': -0.183, 'HA': 0.082, 'HB1': 0.060, 'HB2': 0.060, 'HB3': 0.060}, + 'ASP': {'O': -0.582, 'N': -0.516, 'C': 0.537, 'H': 0.294, 'CA': 0.038, 'CB': -0.030, 'HA': 0.088, 'HB2': -0.012, 'HB3': -0.012, 'CG': 0.799, 'OD1': -0.801, 'OD2': -0.801}, + 'ASN': {'O': -0.568, 'N': -0.416, 'C': 0.597, 'H': 0.272, 'CA': 0.014, 'CB': -0.204, 'HA': 0.105, 'HB2': 0.080, 'HB3': 0.080, 'CG': 0.713, 'OD1': -0.593, 'ND2': -0.919, 'HD21': 0.420, 'HD22': 0.420}, + 'CYS': {'O': -0.568, 'N': -0.416, 'C': 0.597, 'H': 0.272, 'CA': 0.021, 'CB': -0.123, 'HA': 0.112, 'HB2': 0.112, 'HB3': 0.112, 'SG': -0.3112, 'HG': 0.193}, + 'HIS': {'O': -0.568, 'N': -0.416, 'C': 0.597, 'H': 0.272, 'CA': -0.058, 'CB': -0.007, 'HA': 0.136, 'HB2': 0.037, 'HB3': 0.037, 'CG': 0.187, 'ND1': -0.543, 'HD1': 0.334, 'CE1': 0.164, 'HE1': 0.144, 'NE2': -0.280, 'HE2': 0.334, 'CD2': -0.221, 'HD2': 0.186}, + 'LEU': {'O': -0.568, 'N': -0.416, 'C': 0.597, 'H': 0.272, 'CA': -0.052, 'CB': -0.110, 'HA': 0.092, 'HB2': 0.046, 'HB3': 0.046, 'CG': 0.353, 'HG': -0.036, 'CD1': -0.412, 'HD11': 0.1, 'HD12': 0.1, 'HD13': 0.1, 'CD2': -0.412, 'HD21': 0.1, 'HD22': 0.1, 'HD23': 0.1}, + 'PHE': {'O': -0.568, 'N': -0.416, 'C': 0.597, 'H': 0.272, 'CA': -0.002, 'CB': -0.034, 'HA': 0.098, 'HB2': 0.03, 'HB3': 0.03, 'CG': 0.012, 'CD1': -0.126, 'HD1': 0.133, 'CE1': -0.170, 'HE1': 0.143, 'CZ': -0.107, 'HZ': 0.130, 'CE2': -0.170, 'HE2': 0.143, 'CD2': -0.126, 'HD2': 0.133}, + 'SER': {'O': -0.568, 'N': -0.416, 'C': 0.597, 'H': 0.272, 'CA': -0.025, 'CB': 0.212, 'HA': 0.084, 'HB2': 0.035, 'HB3': 0.035, 'OG': -0.655, 'HG': 0.428}, + 'TYR': {'O': -0.568, 'N': -0.416, 'C': 0.597, 'H': 0.272, 'CA': -0.001, 'CB': -0.015, 'HA': 0.088, 'HB2': 0.030, 'HB3': 0.030, 'CG': -0.001, 'CD1': -0.191, 'HD1': 0.170, 'CE1': -0.234, 'HE1': 0.166, 'CZ': 0.3226, 'OH': -0.558, 'HH': 0.399, 'CE2': -0.234, 'HE2': 0.166, 'CD2': -0.191, 'HD2': 0.170}} + + + averaged_methyl = {'LYS':{'HZ_EFIELD':['HZ1_EFIELD', 'HZ2_EFIELD', 'HZ3_EFIELD']}, 'ALA':{'HB_EFIELD':['HB1_EFIELD','HB2_EFIELD','HB3_EFIELD']}, 'ILE':{'HD1_EFIELD':['HD11_EFIELD', 'HD12_EFIELD', 'HD13_EFIELD'], 'HG2_EFIELD':['HG21_EFIELD', 'HG22_EFIELD', 'HG23_EFIELD']}, 'LEU':{'HD1_EFIELD':['HD11_EFIELD', 'HD12_EFIELD', 'HD13_EFIELD'], 'HD2_EFIELD':['HD21_EFIELD', 'HD22_EFIELD', 'HD23_EFIELD']}, 'MET':{'HE_EFIELD':['HE1_EFIELD','HE2_EFIELD','HE3_EFIELD']}, 'THR':{'HG2_EFIELD':['HG21_EFIELD','HG22_EFIELD','HG23_EFIELD']}, 'VAL':{'HG1_EFIELD':['HG11_EFIELD','HG12_EFIELD','HG13_EFIELD'], 'HG2_EFIELD':['HG21_EFIELD','HG22_EFIELD','HG23_EFIELD']}} + + + res_electricfield_dict = {} + for res in res_object_list: + resnum = res.get_id()[1] + target_atoms = [i for i in res.get_atoms() if i.get_id() in atom_names_target] + for atom in target_atoms: + + electricfield_at = 0 + + #get coords and IDs of atoms within rad + source_coords = [[j.get_id(), j.get_coord(), j.get_parent().get_resname()] for j in nn_tree.search(atom.get_coord(), rad)] + # remove those that are not source atoms + source_atoms = list({key for sub_dict in source_atoms_dict.values() if isinstance(sub_dict, dict) for key in sub_dict.keys()}) + source_coords = [sublist for sublist in source_coords if sublist[0] in source_atoms] + + #get coords of the targetatom + target_coords = atom.get_coord() + + # get coords of its partner + resname_str = res.get_resname() + + if atom.get_id() in partners[resname_str]: + partner = partners[resname_str][atom.get_id()] + try: + partner_coords = [j.get_coord() for j in res.get_atoms() if j.get_id() == partner][0] + except IndexError: + electricfield_at += 0 + pass + + for j in source_coords: + ba = partner_coords - target_coords + bc = j[1] - target_coords + if np.linalg.norm(bc) > 0.5: + try: + cos_theta = np.dot (ba, bc) / (np.linalg.norm(ba) * np.linalg.norm(bc)) + d2 = (np.linalg.norm(bc))**2 + q = source_atoms_dict[j[2]][j[0]] + electricfield_at += cos_theta*q/d2 + except KeyError: + electricfield_at += 0 + else: + electricfield_at += 0 + + if resnum in res_electricfield_dict.keys(): + res_electricfield_dict[resnum][atom.get_id()+'_EFIELD']=electricfield_at + else: + res_electricfield_dict[resnum]={} + res_electricfield_dict[resnum][atom.get_id()+'_EFIELD']=electricfield_at + + if res.get_resname() in averaged_methyl: + for res_met in averaged_methyl.keys(): + if res_met == res.get_resname(): + for atom_met, atoms_met in averaged_methyl[res_met].items(): + try: + average_electricfield = (res_electricfield_dict[resnum][atoms_met[0]] + res_electricfield_dict[resnum][atoms_met[1]] + res_electricfield_dict[resnum][atoms_met[2]])/3 + res_electricfield_dict[resnum][atom_met] = average_electricfield + del res_electricfield_dict[resnum][atoms_met[0]] + del res_electricfield_dict[resnum][atoms_met[1]] + del res_electricfield_dict[resnum][atoms_met[2]] + except KeyError: + pass + + if len(res_electricfield_dict) != 0: + included_atoms = [] + for i in res_electricfield_dict.get(resnum, {}).keys(): + if '_' in i: + included_atoms.append(i.split('_')[0]) + remaining_atoms = [i for i in atom_names_target if i not in included_atoms] + for a in remaining_atoms: + if resnum in res_electricfield_dict: + res_electricfield_dict[resnum][a+'_EFIELD'] = np.nan + + return res_electricfield_dict + + + + def blosum_nums(self, res_obj): ''' Get blosum62 block substitution matrix comparison numbers @@ -319,7 +553,7 @@ def calc_phi_psi(chain_obj): return fin_list - def calc_torsion_angles(self, res_obj, chi=[1,2]): + def calc_torsion_angles(self, res_obj, chi=[1,2,3,4,5,6,7]): ''' Get list of chi angles @@ -404,9 +638,9 @@ def calc_torsion_angles(self, res_obj, chi=[1,2]): if reg_chi in chi_defs.keys(): chi_names.append(reg_chi) # This can be activated to implement alt_chi defs - # alt_chi = "altchi%s" % x - # if alt_chi in chi_defs.keys(): - # chi_names.append(alt_chi) + alt_chi = "altchi%s" % x + if alt_chi in chi_defs.keys(): + chi_names.append(alt_chi) else: pass @@ -436,6 +670,12 @@ def calc_torsion_angles(self, res_obj, chi=[1,2]): return chi_list + + + + + + @staticmethod def s2_param(nn_tree, res_obj, chain, rad=10.0, b_param=-0.1): ''' @@ -502,7 +742,7 @@ def s2_param(nn_tree, res_obj, chain, rad=10.0, b_param=-0.1): @staticmethod - def find_nearest_atom(nn_tree, catom, rad, inrad=0.5, atom_type='Any', excl=[]): + def find_nearest_atom(nn_tree, catom, rad=3.5, inrad=0.5, atom_type='Any', excl=[], atom_name = False): ''' Find the nearest atom of type atom_type within radius rad of a central atom catom. Note that the function finds the closest atom that contains the atom_type string in its name rather than relying on an exact match. @@ -523,18 +763,18 @@ def find_nearest_atom(nn_tree, catom, rad, inrad=0.5, atom_type='Any', excl=[]): for atom in atoms: dists.append(atom-catom) # dists = [atom - catom for atom in atoms] - + # If only a single atom within rad, return that info now if len(dists) == 1: -# print('There are no other atoms within rad of catom') + # print('There are no other atoms within rad of catom') return None - + # Initializae min distance and corresponding index with upper bounds # Will use the possible IndexError to indicate no atoms found - + d_min = rad loc = 10**10 - + # If no specified type, just find the atom with min distance but # remember to exclude the atom at coord (we use a 0.1 exclusion ball) if atom_type == 'Any': @@ -548,24 +788,30 @@ def find_nearest_atom(nn_tree, catom, rad, inrad=0.5, atom_type='Any', excl=[]): nn_atom = atoms[loc] return nn_atom except IndexError: -# print('There are no atoms within rad of coord') + # print('There are no atoms within rad of coord') return None # If type specified, need to check that it is in atom name # If none found, return None elif type(atom_type) == list: for idx, dist in enumerate(dists): at = atoms[idx] + #print(at.get_name()) atom_elem = at.element if dist < d_min and dist > inrad and dist > 0.1: for atype in atom_type: - if (atype == atom_elem) and (at not in excl): + if atom_name: + if (atype == at.get_name()) and (at not in excl): + d_min = dist + loc = idx + else: + if (atype == atom_elem) and (at not in excl): d_min = dist loc = idx try: nn_atom = atoms[loc] return nn_atom except IndexError: -# print('There are no atoms within rad of coord') + # print('There are no atoms within rad of coord') return None else: @@ -580,15 +826,16 @@ def find_nearest_atom(nn_tree, catom, rad, inrad=0.5, atom_type='Any', excl=[]): nn_atom = atoms[loc] return nn_atom except IndexError: -# print('There are no atoms of atom_type within rad of coord') + # print('There are no atoms of atom_type within rad of coord') return None @staticmethod def find_nxtnearest_Atom(nn_tree, catom, rad, atom_type='Any', excl=[]): ''' - Find the next nearest atom of type atom_type within radius rad of a central atom catom. Note that the function finds the closest atom that contains the atom_type string in its name rather than relying on an exact match. - + Find the next nearest atom of type atom_type within radius rad of a central atom catom. Note that the function finds the closest atom that + contains the atom_type string in its name rather than relying on an exact match. + Args: nn_tree - A tree containing the distances between atoms in the set of interest (Bio.PDB.NeighborSearch) catom - Central atom for which we wish to find the next nearest neighbor (Bio.PDB.Atom) @@ -644,13 +891,15 @@ def find_nxtnearest_Atom(nn_tree, catom, rad, atom_type='Any', excl=[]): return None - def calc_ring_currents(self, res_object_list): + + def calc_ring_currents(self,res_object_list): + ''' Takes list of residues and returns a dictionary of atom specific ring current shifts with residue numbers as keys. Note that this assumes that residues in the list have unique numbers. - + Args: res_object_list - List of Residue objects that may contain rings (List of Bio.PDB.Residue) - + Returns: res_ring_shift_dict - Dictionary where keys are atoms in the residues in the given list and values are corresponding ring current contributions to the chemical shifts (Dict) ''' @@ -662,9 +911,17 @@ def calc_ring_currents(self, res_object_list): #Parameters from shiftX - atom_names_target = ['C', 'CA', 'CB', 'N', 'HA', 'HA2', 'HA3', 'H', '1H', '1HA', '2HA'] + atom_names_target = ['N', 'HA', 'HA2', 'HA3', 'H', '1H', '1HA', '2HA','CG','CD', 'CD1', 'CD2', 'CE', 'CE1', 'CE2', 'CG1', 'CG2', 'CZ','HB', 'HB2', 'HB3', 'HD1', 'HD2', 'HD21', 'HD22', 'HD3', 'HE', 'HE1', 'HE2', 'HE21', 'HE22', 'HE3', 'HG', 'HG1', 'HG12', 'HG13', 'HG2', 'HG3', 'HZ','CE3','CZ3','HZ3','CH2','HH2','CZ2','HZ2', 'HB1', 'HD11', 'HD12', 'HD13', 'HD23', 'HG11', 'HZ1', 'HG21', 'HG22', 'HG23','ND2','NE1','NE2','C','CA','CB'] + intensity_factors = {'PHE': 1.05, 'TYR': 0.92, 'TRP1': 1.04, 'TRP2': 0.90, 'HIS': 0.43} - target_factors = {'HA': 5.13, 'HA2': 5.13, 'HA3': 5.13, 'H': 7.06, 'CA': 1.5, 'CB': 1.00, 'N': 1.00, 'C': 1.00, '1HA' : 5.13, '2HA' : 5.13, '1H' : 7.06} + target_factors = {'HA': 5.45, 'HA2': 5.45, 'HA3': 5.45, 'H': 7.06, 'CA': 1.5, 'CB': 1.00, 'N': 1.00, 'C': 1.00, '1HA' : 5.13, '2HA' : 5.13, '1H' : 7.06,'CG':1, 'CD': 1, 'CD1': 1, 'CD2': 1, 'CE': 1, 'CE1': 1, 'CE2': 1, 'CG1': 1, 'CG2': 1, 'CZ': 1, 'HB': 5.45, 'HB2': 5.45, 'HB3': 5.45, 'HD1': 5.45, 'HD2': 5.45, 'HD21': 5.45, 'HD22': 5.45, 'HD3': 5.45, 'HE': 5.45, 'HE1': 5.45, 'HE2': 5.45, 'HE21': 5.45, 'HE22': 5.45, 'HE3': 5.45, 'HG': 5.45, 'HG1': 5.45, 'HG12': 5.45, 'HG13': 5.45, 'HG2': 5.45, 'HG3': 5.45, 'HZ': 5.45, 'CE3': 5.45, 'CZ3': 5.45, 'HZ3': 5.45, 'CH2': 5.45, 'HH2': 5.45, 'CZ2': 5.45, 'HZ2': 5.45, 'HB1': 5.45, 'HD11': 5.45, 'HD12': 5.45, 'HD13': 5.45, 'HD23': 5.45, 'HG11': 5.45, 'HZ1': 5.45, 'HG21': 5.45, 'HG22': 5.45, 'HG23': 5.45, 'ND2':1.0, 'NE1':1.0 ,'NE2':1.0} + + #list of atoms that can be a part of the ring + ring_atoms = {'PHE': ['CB','CD1','CD2','CE1','CE2','CG','CZ','HD1','HD2','HE1','HE2','HZ'], 'TYR': ['CB','CD1','CD2','CE1','CE2','CG','CZ','HD1','HD2','HE1','HE2'], + 'TRP': ['CB','CD1','CD2','CE2','CG','HD1','HE1','HE3','CE3','CZ3','HZ3','CH2','HH2','CZ2','HZ2', 'NE1'], 'HIS': ['CB','CD1','CD2','CE1','CE2','CG','HD1','HE1','HE2','CE3','CZ3','HZ3','CH2','HH2','CZ2','HZ2', 'ND1', 'NE2']} + + + averaged_methyl = {'LYS':{'HZ_RING':['HZ1_RING', 'HZ2_RING', 'HZ3_RING']}, 'ALA':{'HB_RING':['HB1_RING','HB2_RING','HB3_RING']}, 'ILE':{'HD1_RING':['HD11_RING', 'HD12_RING', 'HD13_RING'], 'HG2_RING':['HG21_RING', 'HG22_RING', 'HG23_RING']}, 'LEU':{'HD1_RING':['HD11_RING', 'HD12_RING', 'HD13_RING'], 'HD2_RING':['HD21_RING', 'HD22_RING', 'HD23_RING']}, 'MET':{'HE_RING':['HE1_RING','HE2_RING','HE3_RING']}, 'THR':{'HG2_RING':['HG21_RING','HG22_RING','HG23_RING']}, 'VAL':{'HG1_RING':['HG11_RING','HG12_RING','HG13_RING'], 'HG2_RING':['HG21_RING','HG22_RING','HG23_RING']}} #Get list of rings and associated coordinates @@ -685,7 +942,6 @@ def calc_ring_currents(self, res_object_list): print('error on ring') - #Calculate contribution from each ring on each atom res_ring_shift_dict = {} for res in res_object_list: @@ -694,34 +950,39 @@ def calc_ring_currents(self, res_object_list): for atom in target_atoms: shift = 0 for ring in rings: - G = 0 - ring_coords = ring[1] - normal = np.cross(ring_coords[1]-ring_coords[0], ring_coords[-1]-ring_coords[0]) - normal = normal/np.linalg.norm(normal) - o = atom.get_coord() + np.dot(normal, ring_coords[0]-atom.get_coord())*normal - for i in range(len(ring_coords)): - if (i == (len(ring_coords)-1)): - r_i = ring_coords[i] - o - r_j = ring_coords[0] - o - d_r_i = ring_coords[i] - atom.get_coord() - d_r_j = ring_coords[0] - atom.get_coord() - area_ij = np.linalg.norm(np.cross(r_i, r_j))/2 - sign = np.sign( np.dot(np.cross(r_i, r_j), normal) ) - area_ij = sign*area_ij - d_ij = 1/(np.linalg.norm(d_r_i)**3) + 1/(np.linalg.norm(d_r_j)**3) - else: - r_i = ring_coords[i] - o - r_j = ring_coords[i+1] - o - d_r_i = ring_coords[i] - atom.get_coord() - d_r_j = ring_coords[i+1] - atom.get_coord() - area_ij = np.linalg.norm(np.cross(r_i, r_j))/2 - sign = np.sign( np.dot(np.cross(r_i, r_j), normal) ) - area_ij = sign*area_ij - d_ij = 1/(np.linalg.norm(d_r_i)**3) + 1/(np.linalg.norm(d_r_j)**3) - G = G+d_ij*area_ij - I = intensity_factors[ring[0]] - F = target_factors[atom.get_id()] - shift += G*I*F + if ((ring[0] == res.get_resname()) and (atom.get_id() in ring_atoms[res.get_resname()])): + shift = 0 + elif ((ring[0][:-1] == res.get_resname()) and (atom.get_id() in ring_atoms[res.get_resname()])): #for Tyr + shift = 0 + else: + G = 0 + ring_coords = ring[1] + normal = np.cross(ring_coords[1]-ring_coords[0], ring_coords[-1]-ring_coords[0]) + normal = normal/np.linalg.norm(normal) + o = atom.get_coord() + np.dot(normal, ring_coords[0]-atom.get_coord())*normal + for i in range(len(ring_coords)): + if (i == (len(ring_coords)-1)): + r_i = ring_coords[i] - o + r_j = ring_coords[0] - o + d_r_i = ring_coords[i] - atom.get_coord() + d_r_j = ring_coords[0] - atom.get_coord() + area_ij = np.linalg.norm(np.cross(r_i, r_j))/2 + sign = np.sign( np.dot(np.cross(r_i, r_j), normal) ) + area_ij = sign*area_ij + d_ij = 1/(np.linalg.norm(d_r_i)**3) + 1/(np.linalg.norm(d_r_j)**3) + else: + r_i = ring_coords[i] - o + r_j = ring_coords[i+1] - o + d_r_i = ring_coords[i] - atom.get_coord() + d_r_j = ring_coords[i+1] - atom.get_coord() + area_ij = np.linalg.norm(np.cross(r_i, r_j))/2 + sign = np.sign( np.dot(np.cross(r_i, r_j), normal) ) + area_ij = sign*area_ij + d_ij = 1/(np.linalg.norm(d_r_i)**3) + 1/(np.linalg.norm(d_r_j)**3) + G = G+d_ij*area_ij + I = intensity_factors[ring[0]] + F = target_factors[atom.get_id()] + shift += G*I*F if resnum in res_ring_shift_dict.keys(): res_ring_shift_dict[resnum][atom.get_id()+'_RING']=shift @@ -730,6 +991,23 @@ def calc_ring_currents(self, res_object_list): res_ring_shift_dict[resnum][atom.get_id()+'_RING']=shift + + # methyl averaging + if res.get_resname() in averaged_methyl: + + for res_met in averaged_methyl.keys(): + if res_met == res.get_resname(): + for atom_met, atoms_met in averaged_methyl[res_met].items(): + try: + average_ringcurrent = (res_ring_shift_dict[resnum][atoms_met[0]] + res_ring_shift_dict[resnum][atoms_met[1]] + res_ring_shift_dict[resnum][atoms_met[2]])/3 + res_ring_shift_dict[resnum][atom_met] = average_ringcurrent + del res_ring_shift_dict[resnum][atoms_met[0]] + del res_ring_shift_dict[resnum][atoms_met[1]] + del res_ring_shift_dict[resnum][atoms_met[2]] + except KeyError: + pass + + included_atoms = [i.split('_')[0] for i in res_ring_shift_dict[resnum].keys()] remaining_atoms = [i for i in atom_names_target if i not in included_atoms] for a in remaining_atoms: @@ -739,8 +1017,18 @@ def calc_ring_currents(self, res_object_list): if res_ring_shift_dict[resnum]['HA_RING'] is np.nan: res_ring_shift_dict[resnum]['HA_RING'] = res_ring_shift_dict[resnum]['1HA_RING'] + return res_ring_shift_dict + + + + + + + + + def NH_O_bond(self, nn_tree, res_obj, im1_atoms, ip1_atoms, rad, atom0, atom1, at_type, efilt=False): res_i_atoms = list(res_obj.get_atoms()) angle2 = 0.0 @@ -751,7 +1039,7 @@ def NH_O_bond(self, nn_tree, res_obj, im1_atoms, ip1_atoms, rad, atom0, atom1, a full_excl = res_i_atoms + ip1_atoms + excl_at else: # Finding hydrogen bond for amide hydrogen full_excl = res_i_atoms + im1_atoms + excl_at - atom2 = self.find_nearest_atom(nn_tree, atom1, rad, atom_type=at_type, excl=full_excl) + atom2 = self.find_nearest_atom(nn_tree, atom1, rad, atom_type=at_type, excl=full_excl, atom_name = False) if atom2 is None: return 5*[0] #If there are no atoms of the specified type within rad of atom1 and accounting for exclusions, then return list of zeros for HNbond_params excl_at += [atom2] @@ -761,7 +1049,7 @@ def NH_O_bond(self, nn_tree, res_obj, im1_atoms, ip1_atoms, rad, atom0, atom1, a # HNangle2 = PDB.calc_angle(Natom.get_vector(), HNatom.get_vector(), HNOatom.get_vector()) parent_tree = PDB.NeighborSearch(list(atom2.get_parent().get_atoms())) try: - atom3 = self.find_nearest_atom(parent_tree, atom2, rad, atom_type=['N', 'C', 'O']) + atom3 = self.find_nearest_atom(parent_tree, atom2, rad, atom_type=['N', 'C', 'O'], atom_name = False) #HNOCatom = HNOatom.get_parent()['C'] angle1 = PDB.calc_angle(atom1.get_vector(), atom2.get_vector(), atom3.get_vector()) energy = 0.084 * 332 * (1/(atom0 - atom2) + 1/(atom1 - atom3) - 1/(bond_dist) - 1/(atom0 - atom3)) @@ -771,16 +1059,16 @@ def NH_O_bond(self, nn_tree, res_obj, im1_atoms, ip1_atoms, rad, atom0, atom1, a if angle2 >= math.pi /2: return [bond_dist, math.cos(angle1), math.cos(angle2), 1, energy] # Return the parameter list first so that it will not go through energy check HNbond_params = [bond_dist, math.cos(angle1), math.cos(angle2), 1, energy] - if efilt and energy > -0.5: + if efilt and energy > -0.5: angle1 = 0.0 #If filtering by energy, reset one of the angles so that the while condition is not met and the loop will try again with a new atom2 if any candidates remain - + return HNbond_params def hbond_network(self, nn_tree, res_obj, rad=3*[5.0], ha_bond='restrictive', efilt=False, efilter_O2=True): ''' Constructs parameters that encode the structure of 3 different Hydrogen bonds that may occur on a given residue. Each possible hydrogen bond is described by 4 parameters: The first is the distance from donor hydrogen to acceptor atom dHA. The second and third numbers are the cosines of the bond angle at the acceptor atom and the donor hydrogen respecctively. The final number is a boolean for the existence of the H-bond. The parameters are returned as a single list in the following order: alpha Hydrogen, Nitrogen Hydrogen, Oxygen. - + Args: nn_tree - A tree containing the distances between atoms in the set of interest (Bio.PDB.NeighborSearch) res_obj - Residue for which we wish to find the Hydrogen bond parameters (Bio.PDB.Residue) @@ -845,7 +1133,7 @@ def hbond_network(self, nn_tree, res_obj, rad=3*[5.0], ha_bond='restrictive', ef else: ACatom = res_obj['CA'] if ha_bond == 'permissive': - HAOatom = self.find_nearest_atom(nn_tree, HAatom, rad[0], atom_type=['N', 'O'], excl=res_i_atoms) + HAOatom = self.find_nearest_atom(nn_tree, HAatom, rad[0], atom_type=['N', 'O'], excl=res_i_atoms, atom_name = False) if HAOatom is None: pass else: @@ -860,7 +1148,7 @@ def hbond_network(self, nn_tree, res_obj, rad=3*[5.0], ha_bond='restrictive', ef HAenergy = 0 flag = 1 HAbond_Params = [HAbond_dist, math.cos(HAangle1), math.cos(HAangle2), flag, HAenergy] - + elif ha_bond == 'restrictive': excl_at_Ha = [] # A list of possible acceptor atoms that have been returned by nearest atom searches but that failed for some other reason so should be excluded from future searches flag = 0 @@ -869,7 +1157,7 @@ def hbond_network(self, nn_tree, res_obj, rad=3*[5.0], ha_bond='restrictive', ef while (HAangle2 < (math.pi / 2)) or (HAangle1 < (math.pi / 2)): flag=0 full_excl = res_i_atoms + ip1_atoms + im1_atoms + excl_at_Ha - HAOatom = self.find_nearest_atom(nn_tree, HAatom, rad[0], atom_type='O', excl=full_excl) + HAOatom = self.find_nearest_atom(nn_tree, HAatom, rad[0], atom_type='O', excl=full_excl, atom_name = False) if HAOatom is None: # No possible HA bond so break loop leaving HAbond_Params as 5*[0] HAbond_Params=[0]*5 break @@ -898,7 +1186,7 @@ def hbond_network(self, nn_tree, res_obj, rad=3*[5.0], ha_bond='restrictive', ef secondary_O_params = self.NH_O_bond(nn_tree, HAOatom.get_parent(), [], O_ip1_atoms, rad[2], HAOCatom, HAOatom, ['H', 'D'], efilt=efilter_O2) # Look for H-bond on acceptor Oxygen if secondary_O_params[-2] == 1: # If acceptor Oxygen has an H-bond, keep candidate HA H-bond else loop will be repeated flag = 1 - HAbond_Params = [HAbond_dist, math.cos(HAangle1), math.cos(HAangle2), flag, HAenergy] + HAbond_Params = [HAbond_dist, math.cos(HAangle1), math.cos(HAangle2), flag, HAenergy] if HNatom is None: pass @@ -913,6 +1201,166 @@ def hbond_network(self, nn_tree, res_obj, rad=3*[5.0], ha_bond='restrictive', ef output = HAbond_Params + HNbond_Params + Obond_Params return output + + + def hbond_network_sidechain(self, nn_tree, res_object_list, rad=[5.0], ha_bond='restrictive'): + ''' + Side chain hydrogen bond features. + + Args: + nn_tree - A tree containing the distances between atoms in the set of interest (Bio.PDB.NeighborSearch) + res_obj - Residue for which we wish to find the Hydrogen bond parameters (Bio.PDB.Residue) + rad - The distance within which to search for each of the three types of bonds H_alpha, H_N, and O (List of Float) + + Returns: + [dHA, Cos(phi), Cos(psi), 1] + + HDatom - h-bond donor + HAatom - h-bond acceptor + HACatom - C partner of h-bond acceptor + ''' + + partners = { + "GLY": {"H": "N", "HA2": "CA", "HA3": "CA"}, + "ILE": {"H": "N", "HA": "CA", "HB": "CB", "HD1": "CD1", "HD2": "CD1", "HD3": "CD1", "HG12": "CG1", "HG13": "CG1", "HG21": "CG2", "HG22": "CG2", "HG23": "CG2"}, + "VAL": {"H": "N", "HA": "CA", "HG12": "CG1", "HG13": "CG1", "HG21": "CG2", "HG22": "CG2", "HB": "CB", "HG11": "CG1", "HG23": "CG2"}, + "ARG": {"H": "N", "HA": "CA", "HG2": "CG", "HB2": "CB", "HB3": "CB", "HD2": "CD", "HD3": "CD", "HE": "NE", "HG3": "CG","HH11": "NH1", "HH12": "NH1", "HH21": "NH2", "HH22": "NH2"}, + "TRP": {"H": "N", "HA": "CA", "HH2": "CH2", "HB2": "CB", "HB3": "CB", "HD1": "CD1", "HE1": "NE1", "HE3": "CE3", "HZ2": "CZ2", "HZ3": "CZ3"}, + "GLU": {"H": "N", "HA": "CA", "HG2": "CG", "HG2": "CG", "HB2": "CB", "HB3": "CB", "HE2": "OE2", "HG3": "CG"}, + "GLN": {"H": "N", "HA": "CA", "HG2": "CG", "HB2": "CB", "HB3": "CB", "HE21": "NE2", "HE22": "NE2", "HG3": "CG"}, + "LYS": {"H": "N", "HA": "CA", "HG2": "CG", "HB2": "CB", "HB3": "CB", "HD2": "CD", "HD3": "CD", "HE2": "CE", "HE3": "CE", "HG3": "CG", "HZ1": "NZ", "HZ2": "NZ", "HZ3": "NZ"}, + "MET": {"H": "N", "HA": "CA", "HG2": "CG", "HB2": "CB", "HB3": "CB", "HE1": "CE", "HE2": "CE", "HE3": "CE", "HG3": "CG"}, + "PRO": {"H": "N", "HA": "CA", "HG2": "CG", "HB2": "CB", "HB3": "CB", "HD2": "CD", "HD3": "CD", "HG3": "CG"}, + "THR": {"H": "N", "HA": "CA", "HG21": "CG2", "HG22": "CG2", "HB": "CB", "HG1": "OG1", "HG23": "CG2"}, + "ALA": {"H": "N", "HA": "CA", "HB1": "CB", "HB2": "CB", "HB3": "CB"}, + "ASP": {"H": "N", "HA": "CA", "HB2": "CB", "HB3": "CB", "HD2": "OD2"}, + "ASN": {"H": "N", "HA": "CA", "HB2": "CB", "HB3": "CB", "HD21": "ND2", "HD22": "ND2"}, + "CYS": {"H": "N", "HA": "CA", "HB2": "CB", "HB3": "CB", "HG": "SG"}, + "HIS": {"H": "N", "HA": "CA", "HB2": "CB", "HB3": "CB", "HD1": "ND1", "HD2": "CD2", "HE1": "CE1", "HE2": "NE2"}, + "LEU": {"H": "N", "HA": "CA", "HB2": "CB", "HB3": "CB", "HD11": "CD1", "HD12": "CD1", "HD13": "CD1", "HD21": "CD2", "HD22": "CD2", "HD23": "CD2", "HG": "CG"}, + "PHE": {"H": "N", "HA": "CA", "HB2": "CB", "HB3": "CB", "HD1": "CD1", "HD2": "CD2", "HE1": "CE1", "HE2": "CE2", "HZ": "CZ"}, + "SER": {"H": "N", "HA": "CA", "HB2": "CB", "HB3": "CB", "HG": "OG"}, + "TYR": {"H": "N", "HA": "CA", "HB2": "CB", "HB3": "CB", "HD1": "CD1", "HD2": "CD2", "HE1": "CE1", "HE2": "CE2", "HH": "OH"}} + atom_names_target = ['HB', 'HB1', 'HB2', 'HB3', 'HD1', 'HD2', 'HD21', 'HD22', 'HD3', 'HE', 'HE1', 'HE2', 'HE21', 'HE22', 'HG', 'HG1', 'HG12', 'HG13', 'HG2', 'HG3', 'HZ', 'HD11', 'HD12', 'HD13', 'HD23', 'HE3','HZ3','HH2','HZ2', 'HZ1', 'HG21', 'HG22', 'HG23', 'H', 'HA2', 'HA3'] + + + hbond_acceptors_partners = {'N': 'CA', 'O': 'C', 'OE1': 'CD', 'OE2': 'CD', 'OD1': 'CG', 'OD2': 'CG', 'OH': 'CZ', 'ND1': 'CG', 'OG': 'CB', 'OG1': 'CB', 'NE2': 'CD'} + labels = ['_dHA', '_COS_H', '_COS_A', '_EXISTS', '_ENERGY'] + + res_hbond_dict = {} + + for res in res_object_list: + # First initialize all bonds as nonexistent + Hsidechain_Params = [0]*5 + + resnum = res.get_id()[1] + + target_atoms = [i for i in res.get_atoms() if i.get_id() in atom_names_target] + + res_i_atoms = list(res.get_atoms()) + all_res = list(res.get_parent().get_parent().get_residues()) + idx_i = all_res.index(res) + try: + res_ip1 = all_res[idx_i + 1] + if res.get_full_id()[2] == res_ip1.get_full_id()[2]: + ip1_atoms = list(res_ip1.get_atoms()) + else: + res_ip1 = None + ip1_atoms = [] + except IndexError: + res_ip1 = None + ip1_atoms = [] + try: + res_im1 = all_res[idx_i - 1] + if res.get_full_id()[2] == res_im1.get_full_id()[2]: + im1_atoms = list(res_im1.get_atoms()) + else: + res_im1 = None + im1_atoms = [] + except IndexError: + res_im1 = None + im1_atoms = [] + # Use the above-defined functions to find the nearest Hydrogen/Oxygen to each atom + # We only search within rad so if we get None, there is no H-bond. + + for atom in target_atoms: + Hatom = res[atom.get_name()] + + if Hatom is None: + HAatom = None + else: + + #find a partner + resname_str = res.get_resname() + if Hatom.get_id() in partners[resname_str]: + partner = partners[resname_str][Hatom.get_id()] + HDatom = res[partner] + else: + break + + + if ha_bond == 'restrictive': + excl_at_Ha = [] # A list of possible acceptor atoms that have been returned by nearest atom searches but that failed for some other reason so should be excluded from future searches + flag = 0 + HAangle2 = 0 + HAangle1 = 0 + while (HAangle2 < (math.pi / 2)) or (HAangle1 < (math.pi / 2)): + flag=0 + full_excl = res_i_atoms + ip1_atoms + im1_atoms + excl_at_Ha + HAatom = self.find_nearest_atom(nn_tree, Hatom, rad=3.5, atom_type=['N', 'O', 'OE1', 'OE2', 'OD1', 'OD2', 'OH', 'ND1', 'OG', 'OG1', 'NE2'], excl=full_excl, atom_name = True) + if HAatom is None: # No possible HA bond so break loop leaving Hsidechain_Params as 5*[0] + Hsidechain_Params=[0]*5 + break + elif (HAatom.get_name() in ['N', 'O', 'OE1', 'OE2', 'OD1', 'OD2', 'OH', 'ND1', 'OG', 'OG1', 'NE2']): + if (HAatom.get_name() == 'NE2') and (HAatom.get_parent().get_resname() == 'HIS'): + Hsidechain_Params=[0]*5 + break + else: + if HDatom: + excl_at_Ha += [HAatom] + HAangle2 = PDB.calc_angle(HDatom.get_vector(), Hatom.get_vector(), HAatom.get_vector()) + HAbond_dist = Hatom - HAatom + if HAatom.get_parent().get_resname() == 'HOH': #This should indicate that the Oxygen in question is in a water molecule so set angle and energy to some default values but keep the HA bond + HAangle1 = math.pi * 109.5 /180 + HAenergy = 0 + flag = 1 + else: + try: + flag = 1 + HACatom = HAatom.get_parent()[hbond_acceptors_partners[HAatom.get_name()]] + HAangle1 = PDB.calc_angle(Hatom.get_vector(), HAatom.get_vector(), HACatom.get_vector()) + HAenergy = 0.084 * 332 * (1/(HDatom - HAatom) + 1/(Hatom - HACatom) - 1/(HAbond_dist) - 1/(HDatom - HACatom)) + except: + break + else: + break + Hsidechain_Params = [HAbond_dist, math.cos(HAangle1), math.cos(HAangle2), flag, HAenergy] + + if resnum in res_hbond_dict.keys(): + for i in range(5): + res_hbond_dict[resnum][atom.get_id()+labels[i]]=Hsidechain_Params[i] + else: + res_hbond_dict[resnum]={} + for i in range(5): + res_hbond_dict[resnum][atom.get_id()+labels[i]]=Hsidechain_Params[i] + + + if len(res_hbond_dict) != 0: + included_atoms = [] + for i in res_hbond_dict.get(resnum, {}).keys(): + if '_' in i: + included_atoms.append(i.split('_')[0]) + remaining_atoms = [i for i in atom_names_target if i not in included_atoms] + for a in remaining_atoms: + if resnum in res_hbond_dict: + for i in range(5): + res_hbond_dict[resnum][a+labels[i]] = np.nan + + return res_hbond_dict + + + + def check_disulfide(self, nn_tree, res_obj): ''' Find out the oxidation state of the cysdiene residue of interest. i.e. determing whether the cysdiene forms a disulfide bond with other residues @@ -934,7 +1382,7 @@ def check_disulfide(self, nn_tree, res_obj): break if S_atom is None: return False - nn_S = self.find_nearest_atom(nn_tree, S_atom, 2.5, atom_type='S') + nn_S = self.find_nearest_atom(nn_tree, S_atom, 2.5, atom_type='S', atom_name = True) if nn_S is None: return False else: @@ -942,7 +1390,47 @@ def check_disulfide(self, nn_tree, res_obj): second_S_res_id = nn_S.parent.id[1] if abs(second_S_res_id - res_obj.id[1]) >= 4: return True - return False + return False + + + + def ionizable_residues(self, nn_tree, res_object_list): + """ + atoms corresponding to ionisable residues: HG (Cys), HD2 (Asp), HE2 (Glu, His), HD1 (His) + + """ + + protonation_dict = {} + ionizable = ['HG', 'HD2', 'HE2', 'HD1'] + + + #Make sure all residues have unique numbers + res_numbers = [i.get_id()[1] for i in res_object_list] #list of res numbers + if len(res_numbers)>len(set(res_numbers)): + raise Exception('Not all residue numbers are unique in electric_field res_object_list') + + + for res in res_object_list: + res_dict = {'HG_PROTON': 0, 'HD2_PROTON': 0, 'HE2_PROTON': 0, 'HD1_PROTON': 0} + resnum = res.get_id()[1] + target_atoms = [i for i in res.get_atoms() if i.get_id() in ionizable] + for atom in target_atoms: + res_dict[atom.get_id()+'_PROTON'] = 1 + + if resnum in protonation_dict.keys(): + protonation_dict[resnum]=res_dict + else: + protonation_dict[resnum]={} + protonation_dict[resnum]=res_dict + + + return protonation_dict + + + + + + def df_from_file_1res(self, fpath, hbrad=3*[5.0], ha_bond='restrictive', efilt=False, efilter_O2=True, s2rad=10.0, hse=True, first_chain_only=False, bfact_mode='all', sequence_columns=0): @@ -974,7 +1462,7 @@ def df_from_file_1res(self, fpath, hbrad=3*[5.0], ha_bond='restrictive', efilt=F col_names = ['FILE_ID', 'PDB_FILE_NAME', 'RESNAME', 'RES_NUM', 'CHAIN'] col_names +=[i+j for i in ['PHI_', 'PSI_'] for j in ['COS', 'SIN']] - col_names += [i+j for i in ['CHI1_', 'CHI2_'] for j in ['COS', 'SIN', 'EXISTS']] + col_names += [i+j for i in ['CHI1_','ALTCHI1_', 'CHI2_','ALTCHI2_', 'CHI3_', 'CHI4_', 'CHI5_'] for j in ['COS', 'SIN', 'EXISTS']] col_names += [i+j for i in ['Ha_', 'HN_', 'O_'] for j in ['d_HA', 'COS_H', 'COS_A', 'EXISTS', 'ENERGY']] col_names += ['S2'] AAlet3 = [i.upper() for i in sorted(IUPACData.protein_letters_3to1.keys())] @@ -986,9 +1474,16 @@ def df_from_file_1res(self, fpath, hbrad=3*[5.0], ha_bond='restrictive', efilt=F col_names += ['REL_ASA', 'ABS_ASA'] col_names += ['DSSP_PHI', 'DSSP_PSI'] col_names += ['NH-O1_ENERGY', 'NH-O2_ENERGY', 'O-NH1_ENERGY', 'O-NH2_ENERGY'] - ring_column_names = ['C_RING', 'CA_RING', 'CB_RING', 'N_RING', 'H_RING', 'HA_RING', 'HA2_RING', 'HA3_RING'] + ring_column_names = ['C_RING', 'CA_RING', 'CB_RING', 'N_RING', 'H_RING', 'HA_RING', 'HA2_RING', 'HA3_RING','CG_RING','CD_RING', 'CD1_RING', 'CD2_RING', 'CE_RING', 'CE1_RING', 'CE2_RING', 'CG1_RING', 'CG2_RING', 'CZ_RING', 'HB_RING', 'HB2_RING', 'HB3_RING', 'HD1_RING', 'HD2_RING', 'HD21_RING', 'HD22_RING', 'HD3_RING', 'HE_RING', 'HE1_RING', 'HE2_RING', 'HE21_RING', 'HE22_RING', 'HE3_RING', 'HG_RING', 'HG1_RING', 'HG12_RING', 'HG13_RING', 'HG2_RING', 'HG3_RING', 'HZ_RING', 'CE3_RING', 'CZ3_RING', 'HZ3_RING', 'CH2_RING', 'HH2_RING', 'CZ2_RING', 'HZ2_RING', 'ND2_RING','NE1_RING','NE2_RING'] + efield_column_names = ['H_EFIELD', 'HA_EFIELD', 'HB_EFIELD', 'HB2_EFIELD', 'HB3_EFIELD', 'HD1_EFIELD', 'HD2_EFIELD', 'HD21_EFIELD', 'HD22_EFIELD', 'HD3_EFIELD', 'HE_EFIELD', 'HE1_EFIELD', 'HE2_EFIELD', 'HE3_EFIELD', 'HE21_EFIELD', 'HE22_EFIELD', 'HG_EFIELD', 'HG1_EFIELD', 'HG12_EFIELD', 'HG13_EFIELD', 'HG2_EFIELD', 'HG3_EFIELD', 'HH2_EFIELD', 'HZ_EFIELD', 'HZ2_EFIELD', 'HZ3_EFIELD', 'N_EFIELD', 'ND2_EFIELD', 'NE1_EFIELD', 'NE2_EFIELD'] + ionizable_column_names = ['HG_PROTON', 'HD2_PROTON', 'HE2_PROTON', 'HD1_PROTON'] + hbond_schain_column_names = [i+j for i in ['HB', 'HB1', 'HB2', 'HB3', 'HD1', 'HD2', 'HD21', 'HD22', 'HD3', 'HE', 'HE1', 'HE2', 'HE21', 'HE22', 'HG', 'HG1', 'HG12', 'HG13', 'HG2', 'HG3', 'HZ','HD11', 'HD12', 'HD13', 'HD23', 'HE3','HZ3','HH2','HZ2', 'HZ1', 'HG21', 'HG22', 'HG23'] for j in ['_dHA', '_COS_H', '_COS_A', '_EXISTS', '_ENERGY']] + col_bfact = ['AVG_B'] col_names += ring_column_names + col_names += efield_column_names + col_names += ionizable_column_names + col_names += hbond_schain_column_names col_names += col_bfact if sequence_columns > 0: seq_match_cols = ['RESNAME_i-' + str(i) for i in range(sequence_columns, 0, -1)] + ['RESNAME_i+' + str(i) for i in range(1, sequence_columns+1)] @@ -1005,7 +1500,7 @@ def df_from_file_1res(self, fpath, hbrad=3*[5.0], ha_bond='restrictive', efilt=F hseca_calc = PDB.HSExposureCA(model) hsecb_calc = PDB.HSExposureCB(model) - for chain in model: + for chain in model: if sequence_columns > 0: res_dict = {res.get_id() : idx for idx,res in enumerate(chain.get_unpacked_list())} list_of_resnames = [res.resname for res in chain.get_unpacked_list()] @@ -1023,6 +1518,11 @@ def df_from_file_1res(self, fpath, hbrad=3*[5.0], ha_bond='restrictive', efilt=F seq = ''.join([PDB.Polypeptide.three_to_one(i.get_resname()) for i in poly_residues]) chain_resnum_list = [i.get_id()[1] for i in poly_residues] rings = self.calc_ring_currents(poly_residues) + efields = self.electric_field(nn_tree, poly_residues) + ionizable = self.ionizable_residues(nn_tree, poly_residues) + hbond_schain = self.hbond_network_sidechain(nn_tree, poly_residues, rad=[5.0], ha_bond='restrictive') + + for l, res in enumerate(poly_residues): resname = self._fix_res_name(res.resname) @@ -1038,6 +1538,8 @@ def df_from_file_1res(self, fpath, hbrad=3*[5.0], ha_bond='restrictive', efilt=F row_data += dihedrals[l] torsions = self.calc_torsion_angles(res) row_data += torsions + + HBonds = self.hbond_network(nn_tree, res, hbrad, ha_bond=ha_bond, efilt=efilt, efilter_O2=efilter_O2) row_data += HBonds row_data += [self.s2_param(nn_tree, res, chain, s2rad)] @@ -1053,6 +1555,7 @@ def df_from_file_1res(self, fpath, hbrad=3*[5.0], ha_bond='restrictive', efilt=F hsecb = 2 * [0] row_data += hseca row_data += hsecb + try: dssp_dat = dssp[(chain.id, res.id)] row_data += secondary_struc_dict[dssp_dat[2]] @@ -1068,8 +1571,26 @@ def df_from_file_1res(self, fpath, hbrad=3*[5.0], ha_bond='restrictive', efilt=F row_data += 16*[0] continue row_data += [rings[resnum][i] for i in ring_column_names] - row_data += [self.get_bfactor(res, atoms=bfact_mode)] + try: + row_data += [efields[resnum][i] for i in efield_column_names] + except KeyError: + print('Electric field KeyError at ' + str((chain.id, res.id)) + '. Skipping this residue') + row_data += 40*[0] + continue + + row_data += [ionizable[resnum][i] for i in ionizable_column_names] + + try: + row_data += [hbond_schain[resnum][i] for i in hbond_schain_column_names] + except KeyError: + print('Hbond KeyError at ' + str((chain.id, res.id)) + '. Skipping this residue') + row_data += 185*[0] + continue + + + row_data += [self.get_bfactor(res, atoms=bfact_mode)] + if sequence_columns > 0: central_res_idx = res_dict[res.get_id()] + sequence_columns # Obtain index of central residue, accounting for the 'NONE' padding of list_of_resnames row_data += list_of_resnames[central_res_idx - sequence_columns : central_res_idx] + list_of_resnames[central_res_idx+1 : central_res_idx + 1 + sequence_columns] @@ -1089,7 +1610,7 @@ def df_from_file_3res(self, fpath, hbrad=3*[5.0], ha_bond='restrictive', efilt=F '''Function to create a pandas DataFrame of SPARTA+ features from a given PDB file. - Args: + Args: fpath - Path to PDB file (Str) hbrad - Max length of hydrogen bonds (Float) s2rad - Distance within which to include heavy atoms for modeling S2 parameter (Float) @@ -1105,7 +1626,7 @@ def df_from_file_3res(self, fpath, hbrad=3*[5.0], ha_bond='restrictive', efilt=F #Names of columns from single-residue DataFrame for easier access phipsi_names = [i+j for i in ['PHI_', 'PSI_'] for j in ['COS', 'SIN']] - chi_names = [i+j for i in ['CHI1_', 'CHI2_'] for j in ['COS', 'SIN', 'EXISTS']] + chi_names = [i+j for i in ['CHI1_','ALTCHI1_', 'CHI2_','ALTCHI2_', 'CHI3_', 'CHI4_', 'CHI5_'] for j in ['COS', 'SIN', 'EXISTS']] hbprev_names = ['O_'+j for j in ['d_HA', 'COS_H', 'COS_A', 'EXISTS', 'ENERGY']] hb_names = [i+j for i in ['Ha_', 'HN_', 'O_'] for j in ['d_HA', 'COS_H', 'COS_A', 'EXISTS', 'ENERGY']] hbnext_names = ['HN_'+j for j in ['d_HA', 'COS_H', 'COS_A', 'EXISTS', 'ENERGY']] @@ -1121,9 +1642,8 @@ def df_from_file_3res(self, fpath, hbrad=3*[5.0], ha_bond='restrictive', efilt=F col_id = ['FILE_ID', 'PDB_FILE_NAME', 'RESNAME', 'RES_NUM', 'CHAIN'] col_extra_resnames = ['RESNAME_im1', 'RESNAME_ip1'] col_phipsi = [i+j+k for k in ['i-1', 'i', 'i+1'] for i in ['PHI_', 'PSI_'] for j in ['COS_', 'SIN_']] - #col_phipsi += [i+j for i in ['PHI_', 'PSI_'] for j in ['COS_i', 'SIN_i']] - #col_phipsi += [i+j for i in ['PHI_', 'PSI_'] for j in ['COS_i+1', 'SIN_i+1']] - col_chi = [i+j+k for k in ['_i-1', '_i', '_i+1'] for i in ['CHI1_', 'CHI2_'] for j in ['COS', 'SIN', 'EXISTS']] + col_chi = [i+j+k for k in ['_i-1', '_i', '_i+1'] for i in ['CHI1_','ALTCHI1_', 'CHI2_','ALTCHI2_', 'CHI3_', 'CHI4_', 'CHI5_'] for j in ['COS', 'SIN', 'EXISTS']] + #col_alpha = [i+j for i in ['ALPHA1_','ALPHA2_','ALPHA3_'] for j in ['ANGLE', 'EXISTS']] col_hbprev = ['O_'+i+'_i-1' for i in ['d_HA', '_COS_H', '_COS_A', '_EXISTS', '_ENERGY']] col_hbond = [i+j+'_i' for i in ['Ha_', 'HN_', 'O_'] for j in ['d_HA', '_COS_H', '_COS_A', '_EXISTS', '_ENERGY']] col_hbnext = ['HN_'+i+'_i+1' for i in ['d_HA', '_COS_H', '_COS_A', '_EXISTS', '_ENERGY']] @@ -1139,8 +1659,17 @@ def df_from_file_3res(self, fpath, hbrad=3*[5.0], ha_bond='restrictive', efilt=F col_names += col_hse col_dssp = [i + j for j in ['_i-1', '_i', '_i+1'] for i in dssp_names] col_names += col_dssp - ring_column_names = ['C_RING', 'CA_RING', 'CB_RING', 'N_RING', 'H_RING', 'HA_RING', 'HA2_RING', 'HA3_RING'] + + + ring_column_names = ['C_RING', 'CA_RING', 'CB_RING', 'N_RING', 'H_RING', 'HA_RING', 'HA2_RING', 'HA3_RING','CG_RING','CD_RING', 'CD1_RING', 'CD2_RING', 'CE_RING', 'CE1_RING', 'CE2_RING', 'CG1_RING', 'CG2_RING', 'CZ_RING', 'HB_RING', 'HB2_RING', 'HB3_RING', 'HD1_RING', 'HD2_RING', 'HD21_RING', 'HD22_RING', 'HD3_RING', 'HE_RING', 'HE1_RING', 'HE2_RING', 'HE21_RING', 'HE22_RING', 'HE3_RING', 'HG_RING', 'HG1_RING', 'HG12_RING', 'HG13_RING', 'HG2_RING', 'HG3_RING', 'HZ_RING', 'CE3_RING', 'CZ3_RING', 'HZ3_RING', 'CH2_RING', 'HH2_RING', 'CZ2_RING', 'HZ2_RING', 'ND2_RING','NE1_RING','NE2_RING'] + efield_column_names = ['H_EFIELD', 'HA_EFIELD', 'HB_EFIELD', 'HB2_EFIELD', 'HB3_EFIELD', 'HD1_EFIELD', 'HD2_EFIELD', 'HD21_EFIELD', 'HD22_EFIELD', 'HD3_EFIELD', 'HE_EFIELD', 'HE1_EFIELD', 'HE2_EFIELD', 'HE3_EFIELD', 'HE21_EFIELD', 'HE22_EFIELD', 'HG_EFIELD', 'HG1_EFIELD', 'HG12_EFIELD', 'HG13_EFIELD', 'HG2_EFIELD', 'HG3_EFIELD', 'HH2_EFIELD', 'HZ_EFIELD', 'HZ2_EFIELD', 'HZ3_EFIELD', 'N_EFIELD', 'ND2_EFIELD', 'NE1_EFIELD', 'NE2_EFIELD'] + ionizable_column_names = ['HG_PROTON', 'HD2_PROTON', 'HE2_PROTON', 'HD1_PROTON'] + hbond_schain_column_names = [i+j for i in ['HB', 'HB1', 'HB2', 'HB3', 'HD1', 'HD2', 'HD21', 'HD22', 'HD3', 'HE', 'HE1', 'HE2', 'HE21', 'HE22', 'HG', 'HG1', 'HG12', 'HG13', 'HG2', 'HG3', 'HZ', 'HD11', 'HD12', 'HD13', 'HD23', 'HE3','HZ3','HH2','HZ2', 'HZ1', 'HG21', 'HG22', 'HG23'] for j in ['_dHA', '_COS_H', '_COS_A', '_EXISTS', '_ENERGY']] + col_names += ring_column_names + col_names += efield_column_names + col_names += ionizable_column_names + col_names += hbond_schain_column_names bfact_names = ['AVG_B' + i for i in ['_i-1', '_i', '_i+1']] col_names += bfact_names if sequence_columns > 0: @@ -1179,7 +1708,7 @@ def df_from_file_3res(self, fpath, hbrad=3*[5.0], ha_bond='restrictive', efilt=F blosum_prev = [0]*20 psi_prev = [0, 0] phi_prev = [0, 0] - chi_prev = [0]*6 + chi_prev = [0]*21 hb_prev = [0]*5 s2_prev = 0 hse_prev = 5*[0] @@ -1204,7 +1733,7 @@ def df_from_file_3res(self, fpath, hbrad=3*[5.0], ha_bond='restrictive', efilt=F blosum_next = [0]*20 psi_next = [0, 0] phi_next = [0, 0] - chi_next = [0]*6 + chi_next = [0]*21 hb_next = [0]*5 s2_next = 0 hse_next = 5*[0] @@ -1253,12 +1782,16 @@ def df_from_file_3res(self, fpath, hbrad=3*[5.0], ha_bond='restrictive', efilt=F if hse: df.loc[i, col_hse] = hse_prev + list(df_1res.loc[i, hse_names].values) + hse_next df.loc[i, ring_column_names] = list(df_1res.loc[i, ring_column_names].values) + df.loc[i, efield_column_names] = list(df_1res.loc[i, efield_column_names].values) + df.loc[i, ionizable_column_names] = list(df_1res.loc[i, ionizable_column_names].values) + df.loc[i, hbond_schain_column_names] = list(df_1res.loc[i, hbond_schain_column_names].values) df.loc[i, col_dssp] = dssp_prev + list(df_1res.loc[i, dssp_names]) + dssp_next df.loc[i, bfact_names] = bfact_prev + [df_1res.loc[i, 'AVG_B']] + bfact_next if sequence_columns > 0: df.loc[i, seq_match_cols] = list(df_1res.loc[i, seq_match_cols]) - full_df = full_df.append(df) + #full_df = full_df.append(df) + full_df = pd.concat([full_df,df]) return full_df @@ -1280,7 +1813,7 @@ def df_from_file_tripeptide(self, fpath, hbrad=5.0, s2rad=10.0, rcshifts=True): df_1res = self.df_from_file_1res(fpath, hbrad, s2rad) col_id = ['FILE_ID', 'PDB_FILE_NAME', 'RESNAME', 'RES_NUM'] col_phipsi = [i+j+k for k in ['i-1', 'i', 'i+1'] for i in ['PHI_', 'PSI_'] for j in ['COS_', 'SIN_']] - col_chi = [i+j+k for k in ['_i-1', '_i', '_i+1'] for i in ['CHI1_', 'CHI2_'] for j in ['COS', 'SIN', 'EXISTS']] + col_chi = [i+j+k for k in ['_i-1', '_i', '_i+1'] for i in ['CHI1_','ALTCHI1_', 'CHI2_','ALTCHI2_', 'CHI3_', 'CHI4_', 'CHI5_'] for j in ['COS', 'SIN', 'EXISTS']] col_hbond = [i+j+k for k in ['_i-1', '_i', '_i+1'] for i in ['Ha_', 'HN_', 'O_'] for j in ['d_HA', '_COS_H', '_COS_A', '_EXISTS']] col_s2 = ['S2'+i for i in ['_i-1', '_i', '_i+1']] @@ -1296,7 +1829,7 @@ def df_from_file_tripeptide(self, fpath, hbrad=5.0, s2rad=10.0, rcshifts=True): #Names of columns from single-residue DataFrame for easier access phipsi_names = [i+j for i in ['PHI_', 'PSI_'] for j in ['COS', 'SIN']] - chi_names = [i+j for i in ['CHI1_', 'CHI2_'] for j in ['COS', 'SIN', 'EXISTS']] + chi_names = [i+j for i in ['CHI1_','ALTCHI1_', 'CHI2_','ALTCHI2_', 'CHI3_', 'CHI4_', 'CHI5_'] for j in ['COS', 'SIN', 'EXISTS']] # hbprev_names = ['O_'+j for j in ['d_HA', 'COS_H', 'COS_A', 'EXISTS']] hb_names = [i+j for i in ['Ha_', 'HN_', 'O_'] for j in ['d_HA', 'COS_H', 'COS_A', 'EXISTS']] # hbnext_names = ['HN_'+j for j in ['d_HA', 'COS_H', 'COS_A', 'EXISTS']] @@ -1309,7 +1842,7 @@ def df_from_file_tripeptide(self, fpath, hbrad=5.0, s2rad=10.0, rcshifts=True): if i == 0: blosum_prev = [0]*20 phipsi_prev= [0]*4 - chi_prev = [0]*6 + chi_prev = [0]*21 hb_prev = [0]*12 s2_prev = 0 else: @@ -1323,7 +1856,7 @@ def df_from_file_tripeptide(self, fpath, hbrad=5.0, s2rad=10.0, rcshifts=True): if i == len(df_1res)-1: blosum_next = [0]*20 phipsi_next= [0]*4 - chi_next = [0]*6 + chi_next = [0]*21 hb_next = [0]*12 s2_next = 0 if rcshifts: @@ -1357,15 +1890,3 @@ def df_from_file_tripeptide(self, fpath, hbrad=5.0, s2rad=10.0, rcshifts=True): return df - - - - - - - - - - - - diff --git a/toolbox.py b/toolbox.py index a853ceb..1e33376 100644 --- a/toolbox.py +++ b/toolbox.py @@ -18,7 +18,12 @@ RULER="0 1 2 3 4 5 6 7 8 9 10 11 12" -ATOMS=["H","HA","C","CA","CB","N"] +ATOMS = ['C', 'CA', 'CB', 'CD', 'CD1', 'CD2', 'CE', 'CE1', 'CE3', 'CE2', 'CG', 'CG1', 'CG2', 'CH2', 'CZ', 'CZ2', 'CZ3', 'H', 'HA', 'HB', 'HB2', 'HB3', 'HD1', 'HD2', 'HD21', 'HD22', 'HD3', 'HE', 'HE1', 'HE2', 'HE3', 'HE21', 'HE22', 'HG', 'HG1', 'HG12', 'HG13', 'HG2', 'HG3', 'HH2', 'HZ', 'HZ2', 'HZ3', 'N', 'ND2', 'NE1', 'NE2'] + +AMINOACIDS = ['ALA', 'CYS', 'ASP', 'GLU', 'PHE', 'GLY', 'HIS', 'ILE', 'LYS', 'LEU', 'MET', 'ASN', 'PRO', 'GLN', 'ARG', 'SER', 'THR', 'VAL', 'TRP', 'TYR'] + + +mae = lambda x: np.abs(x).mean() rmse=lambda x: np.sqrt(np.square(x).mean()) try: check_result=subprocess.check_output(["which","reduce"]) @@ -26,6 +31,11 @@ check_result="" REDUCE_STATUS=len(check_result)!=0 + +def is_heteroatom(residue): + return residue.id[0].isspace() and residue.id[2] != 'HOH' + + class PDBSaver: ''' Self-defined function for writing a PDB file from Biopython chain object @@ -47,11 +57,15 @@ def save(self,address): if atom.is_disordered(): atom=atom.child_dict[sorted(atom.child_dict)[0]] atom_counter+=1 - contents.append("ATOM %6d %-4s%3s %s%4d%1s %8.3f%8.3f%8.3f 1.00%6.2f %3s\n"%(atom_counter,atom.name,residue.resname,self.structure.id,residue.get_id()[1],residue.get_id()[2],atom.coord[0],atom.coord[1],atom.coord[2],atom.bfactor,atom.element)) + if is_heteroatom(residue): + contents.append("ATOM %6d %-4s%3s %s%4d%1s %8.3f%8.3f%8.3f 1.00%6.2f %3s\n"%(atom_counter,atom.name,residue.resname,self.structure.id,residue.get_id()[1],residue.get_id()[2],atom.coord[0],atom.coord[1],atom.coord[2],atom.bfactor,atom.element)) + else: + contents.append("HETATM %4d %-4s%3s %s%4d%1s %8.3f%8.3f%8.3f 1.00%6.2f %3s\n"%(atom_counter,atom.name,residue.resname,self.structure.id,residue.get_id()[1],residue.get_id()[2],atom.coord[0],atom.coord[1],atom.coord[2],atom.bfactor,atom.element)) with open(address,"w") as f: f.writelines(contents) + def download_pdb(pdb_id,chain_id=None,destination=None,add_hydrogen=False,residue_whitelist=None): ssl._create_default_https_context = ssl._create_unverified_context try: @@ -103,11 +117,47 @@ def download_pdb(pdb_id,chain_id=None,destination=None,add_hydrogen=False,residu io.save(filepath) if add_hydrogen: assert REDUCE_STATUS, "REDUCE is not correctly configured. Please make sure REDUCE is in your path. \nFor more information, please visit http://kinemage.biochem.duke.edu/software/reduce.php" - os.system("reduce %s > %s -Quiet"%(filepath,filepath+".H")) + os.system("reduce -build %s > %s -Quiet"%(filepath,filepath+".H")) os.rename(filepath+".H",filepath) print("PDB %s downloaded to %s"%(pdb_id,filepath)) return True + + + +def propka_prot(filepath,pH=5): + + pH_pattern = r'^[0-9]+(\.[0-9]+)?$' + + #if re.match(pH_pattern, pH): + #os.system("pdb2pqr30 --nodebump --keep-protons --ff=AMBER --titration-state-method=propka --quiet --with-ph %s --pdb-output %s %s %s"%(pH,filepath+".H",filepath,filepath+".remove")) + if (pH <= 14) and (pH > 0): + os.system("pdb2pqr30 --nodebump --ff=AMBER --titration-state-method=propka --quiet --log-level ERROR --with-ph %s --pdb-output %s %s %s"%(pH,filepath+".H",filepath,filepath+".remove")) + else: + print('pH not provided') + os.system("pdb2pqr30 --nodebump --ff=AMBER --quiet --log-level ERROR --pdb-output %s %s %s"%(filepath+".H",filepath,filepath+".remove")) + + try: + os.rename(filepath+".H",filepath) + except: + print("Protonation failed") + + #else: + #os.system("pdb2pqr30 --nodebump --keep-protons --noopt --ff=AMBER --titration-state-method=propka --with-ph 7 %s %s"%(filepath,filepath+".H")) + #os.rename(filepath+".H",filepath) + print("PDB re-protonated to %s"%(filepath)) + return True + + + + + + + + + + + def fetch_seq(pdb_id,chain_id=None): if chain_id=="_": diff --git a/train_model/PROCEDURE.md b/train_model/PROCEDURE.md index 865a213..d1582ac 100644 --- a/train_model/PROCEDURE.md +++ b/train_model/PROCEDURE.md @@ -5,6 +5,7 @@ * Biopython * PyNMRStar * [REDUCE](http://kinemage.biochem.duke.edu/software/reduce.php) +* [PDB2PQR](https://pdb2pqr.readthedocs.io/en/latest/getting.html) ## 2 Download PDB files and hydrogenate Make sure you are in the [`train_model`]() folder.
@@ -12,14 +13,17 @@ You can choose whether or not include crystal waters and ligands in the structure, by setting the "RESIDUE_WHITELIST" keyword in [`download_pdbs.py`](). If you want all crystal waters and the protein, set whitelist as all amino acids and HOH. If you only want the protein, set whitelist as all amino acids. If you want anything contained in the RCSB structure, set whitelist to None.
You can specify the number of cores to use by changing the "WORKER" parameter in the script. -## 3 Generate data files for training UCBShift-X +## 3 PDB2PQR protonation +Execute `protonation.py` + +## 4 Generate data files for training UCBShift-X After you have downloaded all the PDB files, execute [`build_df.py`]() to generate .csv feature data files for training and testing. -## 4 Create UCBShift-Y predictions for training the network +## 5 Create UCBShift-Y predictions for training the network At the same time, you can execute [`make_Y_preds.py`]() to generate UCBShift-Y predictions for each training example that is used to train the combining model of UCBShift. -## 5 Train the models +## 6 Train the models Train UCBShift-X models for all six atom types by running [`train.py`](). -## 6 Evaluate performance of the model on the test set - After the training finishes, you can run [`evaluate.py`]() to make predictions on all test proteins and analyze the results. For each model (UCBShift-X, UCBShift-Y and UCBShift), two analysis files will be generated. One errors.csv file recording the RMSE, minimum and maximum error for each protein and all the atom types, the other preds.csv file contains all the prediction outputs and target values. \ No newline at end of file +## 7 Evaluate performance of the model on the test set + After the training finishes, you can run [`evaluate.py`]() to make predictions on all test proteins and analyze the results. For each model (UCBShift-X, UCBShift-Y and UCBShift), two analysis files will be generated. One errors.csv file recording the RMSE, minimum and maximum error for each protein and all the atom types, the other preds.csv file contains all the prediction outputs and target values. diff --git a/train_model/all_training.csv b/train_model/all_training.csv index 9a53a4a..76030b4 100644 --- a/train_model/all_training.csv +++ b/train_model/all_training.csv @@ -1,14 +1,11 @@ PDB_ID,chain_ID 1ZUD,4 -1EJF,A 1WRK,A -1S3S,H 1FH9,A 2FOJ,A 1PLC,A -1FF3,A +1FF3,C 2DS5,B -1DHN,A 1BRF,A 1DK0,A 1ICM,A @@ -17,8 +14,6 @@ PDB_ID,chain_ID 1M9F,C 1ACF,A 2EKT,A -1FIL,A -1PEX,A 1HYU,A 1F5W,B 2GRO,A @@ -27,7 +22,6 @@ PDB_ID,chain_ID 4I1B,A 2GMF,A 1WVH,A -1AIL,A 1YRC,A 1LKK,A 1B79,B @@ -37,20 +31,16 @@ PDB_ID,chain_ID 1MH1,A 1BM8,A 2GBT,C -1M15,A 1UOH,A 1N18,A -1ZE3,D 1QYO,A 2V8L,A 1DXS,A -4AKE,A 3EZM,A 2HW4,A 1AGR,E 1AYF,B 1G6A,A -1MMQ,A 2A9I,A 1IPB,A 1H4A,X @@ -73,7 +63,7 @@ PDB_ID,chain_ID 1V2Z,A 2ZD1,A 1SGZ,A -1EPF,B +1EPF,C 1ATZ,B 1TIP,A 1CLL,A @@ -88,35 +78,29 @@ PDB_ID,chain_ID 1W80,A 1TPX,A 1R6Z,Z -1YJ7,D +1YJ7,A 1Q5P,A 1QCF,A 1G7F,A 1TQG,A 1TJM,A 1P9Y,A -1BED,A 1T15,A -1T2W,C +1T2W,B 1J97,A 1EYH,A 1F3G,A -3PYP,A 1IWL,A 2F0R,A -1CRB,A 1F35,A -1MVP,A 2D5V,A 2FKW,A 1EB0,A 2IQY,A -1UEA,B 1N0S,A 1M45,A 2FD6,A -1VET,B -1SMX,A +1SMX,B 1E50,B 1Q4R,A 2BP3,A @@ -124,9 +108,7 @@ PDB_ID,chain_ID 1CDC,A 1QQY,A 3RN3,A -1GAW,B 1TTZ,A -1PIN,A 1U8T,A 1UJ8,A 1CZP,A @@ -134,7 +116,6 @@ PDB_ID,chain_ID 1WZD,A 2FCW,A 3B5G,A -1U07,A 1KNL,A 1Z6E,L 1BYF,A @@ -143,7 +124,6 @@ PDB_ID,chain_ID 1GRN,A 1M1F,A 1XZO,A -1MJC,A 2OUO,A 2QQ9,A 2I04,A @@ -155,22 +135,19 @@ PDB_ID,chain_ID 2A38,C 2IG0,A 1ZX8,A -2END,A 1H70,A 1ERQ,A 2O5G,A 3BEG,B 1VYF,A -1DIV,A 1SYR,A 1KCQ,A -1YZ1,A +1YZ1,C 1NMU,B 1TOL,A 1XTM,B 1IEE,A 2D58,A -1R1U,C 1JV4,A 1GXQ,A 1HUL,A @@ -184,25 +161,19 @@ PDB_ID,chain_ID 1E0C,A 2FX5,A 2CLY,C -1J1D,D 1QA7,B -2OVO,A 2IIM,A 1G6S,A 1Z2M,A -1RSY,A 2CI2,I 1SNM,A 1FD9,A 1IHO,A -5PNT,A 2OG0,B 1LM4,B 1STF,I -2BKY,A 2GAB,B 2ZJD,C -1VDR,A 1I5Z,B 1UCK,B 2F1Y,A @@ -211,8 +182,6 @@ PDB_ID,chain_ID 1C76,A 1YSB,B 2VZC,A -1NW2,H -830C,B 2F1C,X 2YXJ,B 2VYI,B @@ -220,14 +189,12 @@ PDB_ID,chain_ID 1CMX,A 2R0O,A 1VM9,A -2BAY,C 1F80,E 1CRC,A -1RX4,A 1G6H,A 1V7P,C 1YP7,A -1HUU,A +1HUU,B 1IU1,A 1BNJ,A 2OZB,A @@ -245,10 +212,8 @@ PDB_ID,chain_ID 1K46,A 1ERT,A 1BRI,B -2FKE,A 1OC0,B 1V9T,A -1UUH,A 1SK7,A 2AO3,A 3BKZ,A @@ -267,14 +232,11 @@ PDB_ID,chain_ID 1AY9,A 2F69,A 1FE4,B -1JL3,A 1BYL,A -1GO4,C 3BR8,A 1DU0,B 1CBS,A 1NCX,A -1UBQ,A 1NEY,A 1APM,E 1CEX,A @@ -284,34 +246,29 @@ PDB_ID,chain_ID 1OR3,A 1Z40,E 1ZE3,C -1ZLQ,A 2Z2I,A 1F3V,A -1F46,B +1F46,A 1L3K,A 2NVH,A 1SRR,C 2PKT,A 2EA9,A -1B88,A 1JF8,A 1KWI,A 1IWT,A 2C6Y,A 1EM9,A -1UHI,A -1JR2,A +1JR2,B 1A1V,A 1PEY,C 1J7D,B 1HKA,A 1NMN,A -1F2L,D 1MHO,A 1OMR,A 1M9Z,A 3D48,P -2GOL,A 2EWR,A 1F4P,A 2BOP,A @@ -324,11 +281,10 @@ PDB_ID,chain_ID 2GIB,A 1HY7,B 1MU4,B -1I1J,A +1I1J,B 2O3B,B 1HQ2,A 1IWM,A -8ABP,A 2ZEQ,A 2AOJ,B 2AWG,A @@ -346,7 +302,6 @@ PDB_ID,chain_ID 1XEO,A 1EH1,A 2FMP,A -1D8C,A 2PE8,A 1EMV,A 1MXE,A @@ -359,24 +314,20 @@ PDB_ID,chain_ID 1QST,A 3DWV,A 1W41,A -2RN2,A 1F2F,A 1J8R,A 1C7F,B 2CUA,B -1B56,A 5PTI,A 2DPK,A 1YTB,A 1IIB,A -1BDO,A 1RCB,A 1H4H,A 1ZNB,B 1DBF,A 1QJ8,A 1GY6,A -1SFC,A 2D3D,A 1A17,A 1E4V,A @@ -397,9 +348,7 @@ PDB_ID,chain_ID 1O4D,A 1TSF,A 2VNF,C -1GGQ,A 2VN1,B -2VSM,B 1SVN,A 2EGD,B 1M5E,A @@ -407,7 +356,6 @@ PDB_ID,chain_ID 2V6Q,A 2IDO,D 1H4G,A -2VPF,A 2QWO,B 3DEO,A 1CYN,A @@ -424,17 +372,14 @@ PDB_ID,chain_ID 1XD3,A 2H3L,A 1FZY,A -1UB4,A +1UB4,B 1QAV,A 1HH8,A -1MMS,A 1JRL,A 2OG3,A 1F9F,D -1QFJ,A 2ALP,A 1O08,A -2BM3,A 2R6G,F 2O6P,A 2H30,A @@ -442,7 +387,6 @@ PDB_ID,chain_ID 1DMB,A 1UDR,D 1C44,A -1CYO,A 1XLQ,A 2CDN,A 1GZI,A @@ -450,7 +394,6 @@ PDB_ID,chain_ID 1JOC,A 2BCQ,A 2O2V,B -1QMY,A 2W1T,A 2CPL,A 1J54,A @@ -459,12 +402,10 @@ PDB_ID,chain_ID 1OSP,O 1NG2,A 2A0N,A -2GHP,B 2OTA,A 1I27,A 3DZD,A 1N26,A -1OB1,C 2FD9,A 2OZN,A 1TVQ,A @@ -473,10 +414,8 @@ PDB_ID,chain_ID 1WPG,A 2AXW,A 1DT9,A -1SCE,C 1XAK,A 1IV7,A -1SZ9,C 4ICB,A 1ZCK,C 3BRI,A @@ -490,24 +429,20 @@ PDB_ID,chain_ID 256B,A 1EW4,A 1AM1,A -1BJA,A 1JMC,A -1QZ8,A 2CM6,B 1BFG,A 1VP6,A 1MN8,D 1NM5,C -1IAZ,A 1FPO,A 1TP5,A 1NQD,A -1RGE,A +1RGE,B 1A7T,A 1BT5,A 1KZN,A 2J4T,A -1EDH,A 1O13,A 2AXI,A 1OK3,A @@ -515,7 +450,6 @@ PDB_ID,chain_ID 2BF2,A 2OYN,A 2CWR,A -1TN3,A 1KS9,A 1QMR,A 1MIX,A @@ -529,13 +463,11 @@ PDB_ID,chain_ID 2A5D,B 2R2O,B 2H7W,A -2A0B,A 2GFE,B 2F8K,A 2I32,A 1ZYM,B 2ESP,A -1Y62,A 1LAX,A 1BR9,A 1FBV,A @@ -552,37 +484,30 @@ PDB_ID,chain_ID 2O0P,A 1A30,A 1R5R,A -1A6J,B 3DWY,A 2PT5,B 2O0Q,A 1P1V,A 1OPK,A -1BY9,A 1LOP,A 1DFU,P 1L6M,A 1DYT,A 1S0P,A -1UTX,A 3DAW,B 2HDZ,A -1LFO,A 2Q79,A 1M8N,A 1LE8,A 1CMI,A 2B8X,A 2BKB,A -1VJH,A 2DTM,L 2OOB,A -1BM9,A 1JN3,A 1SW0,A 3BPO,A 2RGT,B -1ZH5,A 1KMV,A 2HZE,A 1ND4,A @@ -591,7 +516,6 @@ PDB_ID,chain_ID 2V8F,A 2C5L,C 2GKR,I -1VAP,A 1CEI,A 2F4M,B 2CIA,A @@ -622,7 +546,6 @@ PDB_ID,chain_ID 1QL3,A 1MKA,A 3CMM,B -1ZC0,A 2I0L,A 2NMZ,A 1HIW,A @@ -637,12 +560,288 @@ PDB_ID,chain_ID 2HZ5,A 1D4T,A 2NYZ,E -2IZY,B 2QYP,A -3FAP,B 3EGV,B 1YJM,A 1M48,B 1LCK,A 1P42,A 1GNS,A +1HST,B +1CHO,I +2PLH,_ +2D3G,B +1MOX,C +1EDN,_ +1B0C,C +1WEJ,F +2HXK,B +2IFQ,C +1EHB,A +3ICB,_ +1IGV,A +1TPK,B +1RPG,_ +1KF8,A +1STA,_ +1NOA,_ +1P6Z,N +1VDQ,A +1CYO,_ +1IVO,C +1JL9,A +1F93,H +1D66,A +1ET1,A +5CRO,C +2SNI,I +1VCX,A +1IAR,A +1JS2,B +1Y5K,C +3SXL,B +1KF3,A +1UUG,B +2I9A,C +1PPF,I +2GHY,A +1VAP,B +1TOP,A +1BI7,B +1IO4,D +1HRH,B +1LFO,_ +4AKE,B +1G05,B +2CBS,A +1BQV,_ +1W0T,B +1U2G,C +2BVU,D +1X8U,C +1SFC,E +1I5K,B +1EGJ,A +1GGQ,C +1UEA,D +1HPC,B +1T0K,B +1AKE,A +4MBP,_ +1B72,B +1SLM,_ +1XMQ,S +1EDH,B +1ZRF,A +1F2L,A +1OB1,F +1QA9,B +1ABA,_ +1JVO,J +1ADW,B +1XDG,A +1QIB,A +1DHN,_ +1QOJ,B +1AKH,A +1XCT,P +2J03,S +2EB9,A +1BM9,B +2UUB,P +1GO4,B +1AEP,_ +1MVP,B +1X8R,A +2FJY,A +2CWI,B +1BJA,B +1H0A,A +2NXN,B +1MO1,A +2CH4,W +1UMU,A +2HTX,A +2B5Z,A +1B56,_ +1KJT,A +1S3S,G +2VPF,H +1DD5,A +1ZQW,_ +2GOL,D +5PNT,_ +1HUR,A +1TJF,A +2GTG,A +2OVO,_ +1RGH,B +2B9A,A +2J1K,J +1CRB,_ +2BAY,F +1N9D,A +1XM0,A +1VSA,R +1MVK,E +1GRI,A +1RX4,_ +1A6J,A +1X27,E +2DQE,Y +2FFM,A +1Q6U,A +1SKY,E +2BKY,Y +1BF4,A +1RIL,_ +1K6M,A +1E0R,B +1BY9,_ +1ZND,A +1TN3,_ +1MMQ,_ +1ZH5,B +1XM2,A +1UW2,A +2HGU,P +1T3W,A +1MFT,A +2IO2,C +1UTX,B +3PYP,_ +1JTG,C +1Y93,A +1SZ9,A +1B88,B +1UHI,B +1K3E,A +2FSO,X +1QZ8,B +1Y62,C +2AHM,A +2H2K,B +2IN1,A +1ZEO,A +1VJH,B +2A01,A +1PEX,_ +2NMM,A +1TW4,B +1VDR,B +1GAW,A +2H2R,B +2D07,B +1EZ9,A +2ASW,A +1FO1,B +2ION,A +2AV5,A +2FJJ,A +1EJF,B +2UWD,A +108M,_ +2EB8,A +1PF9,Q +1IPC,A +1QFJ,C +2F30,A +2JMQ,A +1SAI,D +2QGV,C +1EXP,A +1MMS,B +1TV9,A +1IFC,_ +1BED,_ +1R1U,B +1NIW,A +2F3Z,A +2CZU,A +1U4E,A +1IW0,C +2PG1,B +2OOA,A +1A43,_ +1FCC,C +1MV9,A +1ZYN,A +1ZLI,B +1J1D,A +1DTL,A +1G49,A +2DFK,D +1N8L,A +2AL4,D +1Y9T,A +2CJR,D +2DTQ,B +2GTK,A +1CSG,A +2OFP,B +1DN1,B +1FGZ,A +1YTY,B +1MK7,B +2PEH,A +1DIV,_ +2FUN,B +1QGT,B +1Z6S,B +1DFJ,E +1NAY,B +2F5M,B +1R0X,B +1XF9,A +1SKM,A +2BX9,L +2MB5,_ +1COL,B +2ETL,A +1OVL,F +2BUO,A +1NF0,B +1DPF,A +1FKH,_ +1YLA,B +2TRX,A +2F3Y,A +1OQR,C +1ODV,A +2BF5,B +1YKY,X +1A6K,A +1KDB,A +1B1H,A +1QRX,A +1CWC,A +3LZT,A +1RUV,A +1LZ1,_ +1VFQ,A +1KQR,A +1A2P,A +2ADF,A +1N2D,A +1ZW9,A +2FCL,A +2BE6,A +1P7T,A +1B2V,A +2VFX,_ +1YKT,B +1UP1,_ +1CNR,_ +1RX2,A +1YCE,R +1QD7,C +1SCE,A +1E96,A +1UUH,A +1E31,A +1MZN,C +1COM,I +4CRO,B +2GHP,B +2LZH,_ +1QMY,A diff --git a/train_model/build_df.py b/train_model/build_df.py index 59e41de..e210fea 100644 --- a/train_model/build_df.py +++ b/train_model/build_df.py @@ -22,14 +22,17 @@ warnings.simplefilter('ignore', BiopythonWarning) import pickle import multiprocessing -WORKER_COUNT=12 +WORKER_COUNT=10 import random pynmrstar.ALLOW_V2_ENTRIES = True PDB_FOLDER="pdbs/" DATASET_FOLDER="../datasets/" -atom_names = ['HA', 'H', 'CA', 'CB', 'C', 'N'] +atom_names = ['C', 'CA', 'CB', 'CD', 'CD1', 'CD2', 'CE', 'CE1', 'CE3', 'CE2', 'CG', 'CG1', 'CG2', 'CH2', 'CZ', 'CZ2', 'CZ3', 'H', 'HA', 'HB', 'HB2', 'HB3', 'HD1', 'HD2', 'HD21', 'HD22', 'HD3', 'HE', 'HE1', 'HE2', 'HE3', 'HE21', 'HE22', 'HG', 'HG1', 'HG12', 'HG13', 'HG2', 'HG3', 'HH2', 'HZ', 'HZ2', 'HZ3', 'N', 'ND2', 'NE1', 'NE2'] + +amino_acids = {'A': 'ALA', 'R': 'ARG', 'N': 'ASN', 'D': 'ASP', 'C': 'CYS', 'Q': 'GLN', 'E': 'GLU', 'G': 'GLY', 'H': 'HIS', 'I': 'ILE', 'L': 'LEU', 'K': 'LYS', 'M': 'MET', 'F': 'PHE', 'P': 'PRO', 'S': 'SER', 'T': 'THR', 'W': 'TRP', 'Y': 'TYR', 'V': 'VAL'} + # Extract shifts files if they are not extracted if not os.path.exists("shifts"): @@ -64,8 +67,10 @@ def get_shifts(file,format="talos"): resid=int(resid) shift=float(shift) if resid not in shift_dict.keys(): - shift_dict[resid] = {"RES":resname} - shift_dict[resid][atomname] = shift + shift_dict[resid] = {"RES":resname} + shift_dict[resid][atomname] = shift + + # Extract RCI-S2 values for line in yang_file.split("\n")[end_line+1:pH_line]: if len(line)==0: @@ -78,7 +83,7 @@ def get_shifts(file,format="talos"): else: print("RESID %d not match for S2!"%resid) shift_dict[resid]["RCI_S2"]=np.nan - shift_dict[resid].pop("RES") + #shift_dict[resid].pop("RES") # Extract pH pH=eval(yang_file.split('\n')[pH_line+1]) # Do some renaming and averaging stuff to keep consistency of atom definitions @@ -97,8 +102,12 @@ def get_shifts(file,format="talos"): if 'HN' in shift_dict[res].keys(): shift_dict[res]['H'] = shift_dict[res]['HN'] shift_dict[res].pop("HN") + return shift_dict,pH + + + def build_single_chain_df(pdb_file_name,shift_dict,alignment=None,pH=5,rcfeats=True, hse=True, first_chain_only=False, sequence_columns=0,hbrad=[5.0]*3): ''' Function for building dataframe for pdb-shift combination. @@ -142,6 +151,8 @@ def build_single_chain_df(pdb_file_name,shift_dict,alignment=None,pH=5,rcfeats=T if bmrb_resnum in bmrb_res_list: for atom in shift_dict[bmrb_resnum].keys(): pdb_df.loc[index, atom] = shift_dict[bmrb_resnum][atom] + + else: if (pdb_seq[seq_index_i-1] == bmrb_seq[seq_index_i-1]) and (pdb_seq[seq_index_i] == bmrb_seq[seq_index_i]) and (pdb_seq[seq_index_i+1] == bmrb_seq[seq_index_i+1]): pdb_df.loc[index, 'MATCHED_BMRB'] = 1 @@ -151,10 +162,13 @@ def build_single_chain_df(pdb_file_name,shift_dict,alignment=None,pH=5,rcfeats=T if bmrb_resnum in bmrb_res_list: for atom in shift_dict[bmrb_resnum].keys(): pdb_df.loc[index, atom] = shift_dict[bmrb_resnum][atom] + + else: # working in shiftx2 way shift_df=pd.DataFrame.from_dict(shift_dict,orient='index') - kept_cols=atom_names+["RCI_S2"] + kept_cols=atom_names+["RCI_S2"]+['RES'] + shift_df['RES'] = shift_df['RES'].map(amino_acids) kept_cols=list(set(kept_cols)&set(shift_df.columns)) shift_df=shift_df[kept_cols] for atom_name in atom_names+["RCI_S2"]: @@ -163,6 +177,7 @@ def build_single_chain_df(pdb_file_name,shift_dict,alignment=None,pH=5,rcfeats=T shift_df["RES_NUM"]=shift_df.index pdb_df["RES_NUM"]=pdb_df["RES_NUM"].astype(int) pdb_df = pdb_df.merge(shift_df, on='RES_NUM',how='left') + pdb_df["pH"]=pH return pdb_df @@ -173,6 +188,8 @@ def build_test_input(pdb_file_name,pH=5,rcfeats=True, hse=True, first_chain_only ''' # Build feature reader and read all features feature_reader = PDB_SPARTAp_DataReader() + + pdb_df = feature_reader.df_from_file_3res(pdb_file_name,rcshifts=rcfeats, hse=hse, first_chain_only=first_chain_only, sequence_columns=sequence_columns,hbrad=hbrad) pdb_df["pH"]=pH return pdb_df @@ -194,6 +211,7 @@ def build_spartap(seq_alignment_dict): if os.path.exists(DATASET_FOLDER+"train/"+os.path.basename(pdb_single_chain_file).replace(".pdb",".csv")): continue shifts,pH=get_shifts("shifts/"+bmrbid+".tab") + df=build_single_chain_df(PDB_FOLDER+"train/"+pdb_single_chain_file,shifts,seq_alignment_dict[pdb_bmrb_id],pH=pH) df.to_csv(DATASET_FOLDER+os.path.basename(pdb_single_chain_file).replace(".pdb",".csv")) @@ -205,6 +223,7 @@ def build_shiftx2(pdb_to_shift_dict): pid=pdbid[:5] print("Processing SHIFTX2 structure: "+pid) pdb_single_chain_files=[item for item in os.listdir(PDB_FOLDER+"train/") if pid in item] + if len(pdb_single_chain_files)!=1: print("Ignored %s"%pid) continue @@ -214,9 +233,19 @@ def build_shiftx2(pdb_to_shift_dict): continue shift_file=pdb_to_shift_dict[pdbid].split(".")[0]+".tab" shifts,pH=get_shifts("shifts/"+shift_file) + df=build_single_chain_df(PDB_FOLDER+"train/"+pdb_single_chain_file,shifts,pH=pH) + + # remove shifts values if residues in crystal structure and nmr file are different + df['Values_Same'] = np.where((df['RESNAME'] == df['RES']) | (df['RES'].isna()) | (df['RESNAME'].isna()), True, False) + if False in df['Values_Same'].values: + df.loc[df['Values_Same'] == False, atom_names] = None + + df = df.drop(columns=['Values_Same','RES']) df.to_csv(DATASET_FOLDER+os.path.basename(pdb_single_chain_file).replace(".pdb",".csv")) + + def build_refdb_test(pdb_bmr_dict): ''' Generate feature-only dataframe files for test pdbs @@ -228,42 +257,155 @@ def build_refdb_test(pdb_bmr_dict): if os.path.exists(file_pos): shift_pos="shifts/bmr%d.str.corr"%pdb_bmr_dict[pdbid] pH=toolbox.get_pH(shift_pos) + try: df=build_test_input(file_pos,pH) except Exception as e: - print(pid,e) + #print(pid,e) with open("error.log","a") as f: f.write("%s\t%s\n"%(pid,e)) - df.to_csv(DATASET_FOLDER+"test/%s.csv"%pdbid) + df.to_csv("../test/%s.csv"%pdbid) else: print("Cannot find",pid) continue + + +def build_new(pdb_bmr_dict): + ''' + Generate all dataframe files for new pdbs + ''' + best_entity='1' + + for pdbid in pdb_bmr_dict: + pid=pdbid[:5] + print("Processing refDB training structure: "+pid) + file_pos=PDB_FOLDER+"train/" + pdbid + if os.path.exists(file_pos): + shift_pos="shifts/" + pdb_bmr_dict[pdbid] + pH=toolbox.get_pH(shift_pos) + df_features=build_test_input(file_pos,pH=pH) + bmrid = pdb_bmr_dict[pdbid][3:-9] + try: + entry = pynmrstar.Entry.from_database(bmrid) + except OSError: + print(bmrid, " is not in the database") + pass + cs = entry.get_loops_by_category('Atom_chem_shift')[0].get_tag(['Entity_id', 'Seq_ID', 'Comp_ID', 'Atom_ID', 'Val']) + cs = [ [i[1], i[2], i[3], i[4]] for i in cs if i[0] == best_entity] + + cs = [[pid] + sublist for sublist in cs] + + df = pd.DataFrame(cs, columns=['FILE_ID', 'RES_NUM', 'RESNAME', 'Atom_ID', 'Val']) + df['Val'] = df['Val'].astype(float) + df['RES_NUM'] = df['RES_NUM'].astype(int) + ptdf = pd.pivot_table(df, index=['FILE_ID','RES_NUM','RESNAME'], columns='Atom_ID', values='Val') + ptdf = ptdf.reindex(columns=atom_names) + ptdf.fillna(value=np.nan, inplace=True) + ptdf.reset_index(inplace=True) + + + try: + ptdf.loc[ptdf['RESNAME'] == 'LYS', 'HZ'] = ptdf.loc[ptdf['RESNAME'] == 'LYS', 'HZ1'] + ptdf.loc[ptdf['RESNAME'] == 'LYS', 'HZ2'] = np.nan + ptdf.loc[ptdf['RESNAME'] == 'LYS', 'HZ3'] = np.nan + except KeyError: + pass + + try: + ptdf.loc[ptdf['RESNAME'] == 'ILE', 'HG2'] = ptdf.loc[ptdf['RESNAME'] == 'ILE', 'HG21'] + ptdf.loc[ptdf['RESNAME'] == 'ILE', 'HD1'] = ptdf.loc[ptdf['RESNAME'] == 'ILE', 'HD11'] + except KeyError: + pass + + try: + ptdf.loc[ptdf['RESNAME'] == 'LEU', 'HD1'] = ptdf.loc[ptdf['RESNAME'] == 'LEU', 'HD11'] + ptdf.loc[ptdf['RESNAME'] == 'LEU', 'HD2'] = ptdf.loc[ptdf['RESNAME'] == 'LEU', 'HD21'] + ptdf.loc[ptdf['RESNAME'] == 'LEU', 'HD21'] = np.nan + ptdf.loc[ptdf['RESNAME'] == 'LEU', 'HD22'] = np.nan + except KeyError: + pass + + try: + ptdf.loc[ptdf['RESNAME'] == 'VAL', 'HG1'] = ptdf.loc[ptdf['RESNAME'] == 'VAL', 'HG11'] + ptdf.loc[ptdf['RESNAME'] == 'VAL', 'HG2'] = ptdf.loc[ptdf['RESNAME'] == 'VAL', 'HG21'] + ptdf.loc[ptdf['RESNAME'] == 'VAL', 'HG12'] = np.nan + ptdf.loc[ptdf['RESNAME'] == 'VAL', 'HG13'] = np.nan + except KeyError: + pass + + try: + ptdf.loc[ptdf['RESNAME'] == 'THR', 'HG2'] = ptdf.loc[ptdf['RESNAME'] == 'THR', 'HG21'] + except KeyError: + pass + + try: + ptdf.loc[ptdf['RESNAME'] == 'MET', 'HE'] = ptdf.loc[ptdf['RESNAME'] == 'MET', 'HE1'] + ptdf.loc[ptdf['RESNAME'] == 'MET', 'HE1'] = np.nan + ptdf.loc[ptdf['RESNAME'] == 'MET', 'HE2'] = np.nan + ptdf.loc[ptdf['RESNAME'] == 'MET', 'HE3'] = np.nan + except KeyError: + pass + + + try: + ptdf.loc[ptdf['RESNAME'] == 'ALA', 'HB'] = ptdf.loc[ptdf['RESNAME'] == 'ALA', 'HB1'] + ptdf.loc[ptdf['RESNAME'] == 'ALA', 'HB2'] = np.nan + ptdf.loc[ptdf['RESNAME'] == 'ALA', 'HB3'] = np.nan + except KeyError: + pass + + try: + ptdf.drop(columns=['HZ1', 'HD11', 'HD12', 'HD13', 'HG21', 'HG22', 'HG23', 'HD23', 'HG11', 'HB1'], inplace=True) + except KeyError: + pass + + # Calculate average for 'HA2' and 'HA3' and replace with 'HA' + if ptdf['HA'].empty: + if 'HA2' in ptdf.columns and 'HA3' in ptdf.columns: + ha2_values = ptdf['HA2'].values + ha3_values = ptdf['HA3'].values + ha_average = 0.5*(ha2_values + ha3_values) + ptdf['HA'] == ha_average.round(2) + + combined_df = df_features.merge(ptdf, on=['RES_NUM', 'RESNAME'], how='left') + combined_df.to_csv(DATASET_FOLDER +"%s.csv"%pid) + + else: + print("Cannot find",pid) + continue + + + + + if __name__=="__main__": # Load pickle files to obtain matching between pdbs and shifts with open('seq_alignment_dict.pkl', 'rb') as f: seq_alignment_dict = pickle.load(f) - with open("pdb_to_shift_dict.pkl","rb") as f: - pdb_to_shift_dict=pickle.load(f) - with open("pdb_bmr_dict.pkl","rb") as f: + + + with open("test200.pkl","rb") as f: pdb_bmr_dict=pickle.load(f) + + with open("pdb_to_shift_dict-old.pkl","rb") as f: + pdb_to_shift_dict_old=pickle.load(f) + + + with open("pdb_to_shift_dict-new.pkl","rb") as f: + pdb_to_shift_dict_new=pickle.load(f) + + + #############Parallel execute whole building pool=multiprocessing.Pool(processes=WORKER_COUNT) - - # pdb_bmr_dict_list = [dict() for i in range(WORKER_COUNT)] - # worker_idx = 0 - # for sa_key in pdb_bmr_dict.keys(): - # pdb_bmr_dict_list[worker_idx][sa_key] = pdb_bmr_dict[sa_key] - # if worker_idx==WORKER_COUNT-1: - # worker_idx = 0 - # else: - # worker_idx+=1 - # pool.map(build_refdb_test, pdb_bmr_dict_list) - # print("Finishes refDB testing data") seq_alignment_dict_list = [dict() for i in range(WORKER_COUNT)] - seq_alignment_dict.pop('11013.3ERR') + keys_to_pop = ['11013.3ERR','15388.1WRK', 'malate.1D8C', '4083.1JBE'] + for key in keys_to_pop: + if key in seq_alignment_dict: + seq_alignment_dict.pop(key) worker_idx = 0 for sa_key in seq_alignment_dict.keys(): seq_alignment_dict_list[worker_idx][sa_key] = seq_alignment_dict[sa_key] @@ -273,20 +415,62 @@ def build_refdb_test(pdb_bmr_dict): worker_idx+=1 pool.map(build_spartap, seq_alignment_dict_list) print("Finishes sparta+ data") + + ''' + pdb_bmr_dict_list = [dict() for i in range(WORKER_COUNT)] + keys_to_pop = ['2HWNB'] + for key in keys_to_pop: + if key in pdb_bmr_dict: + pdb_bmr_dict.pop(key) + worker_idx = 0 + for sa_key in pdb_bmr_dict.keys(): + pdb_bmr_dict_list[worker_idx][sa_key] = pdb_bmr_dict[sa_key] + if worker_idx==WORKER_COUNT-1: + worker_idx = 0 + else: + worker_idx+=1 + pool.map(build_refdb_test, pdb_bmr_dict_list) + print("Finishes refDB testing data") + ''' + + pdb_to_shift_dict_new_list = [dict() for i in range(WORKER_COUNT)] + keys_to_pop = ['108M_.pdb','1KMVA.pdb','1EXP_.pdb','4CROB.pdb','2LZH_.pdb','1QD7C.pdb'] + for key in keys_to_pop: + if key in pdb_to_shift_dict_new: + pdb_to_shift_dict_new.pop(key) + worker_idx = 0 + for sa_key in pdb_to_shift_dict_new.keys(): + pdb_to_shift_dict_new_list[worker_idx][sa_key] = pdb_to_shift_dict_new[sa_key] + if worker_idx==WORKER_COUNT-1: + worker_idx = 0 + else: + worker_idx+=1 + pool.map(build_new, pdb_to_shift_dict_new_list) + print("Finishes new data") + - pdb_to_shift_dict_list = [dict() for i in range(WORKER_COUNT)] + pdb_to_shift_dict_old_list = [dict() for i in range(WORKER_COUNT)] + #keys_to_pop = ['108M_.pdb','1KMVA.pdb','1EXP_.pdb'] + #for key in keys_to_pop: + # if key in pdb_to_shift_dict_old: + # pdb_to_shift_dict_old.pop(key) worker_idx = 0 - for sa_key in pdb_to_shift_dict.keys(): - pdb_to_shift_dict_list[worker_idx][sa_key] = pdb_to_shift_dict[sa_key] + for sa_key in pdb_to_shift_dict_old.keys(): + pdb_to_shift_dict_old_list[worker_idx][sa_key] = pdb_to_shift_dict_old[sa_key] if worker_idx==WORKER_COUNT-1: worker_idx = 0 else: worker_idx+=1 - pool.map(build_shiftx2, pdb_to_shift_dict_list) + pool.map(build_shiftx2, pdb_to_shift_dict_old_list) print("Finishes shiftx2 data") + + + #############Sequential execute whole building # build_refdb_test(pdb_bmr_dict) # build_shiftx2(pdb_to_shift_dict) # build_spartap(seq_alignment_dict) + + diff --git a/train_model/download_pdbs.py b/train_model/download_pdbs.py index d7a5d30..f279678 100644 --- a/train_model/download_pdbs.py +++ b/train_model/download_pdbs.py @@ -18,13 +18,14 @@ AMINO_ACIDS = [aa.upper() for aa in IUPACData.protein_letters_3to1] WHITELIST = AMINO_ACIDS + ["HOH"] # Download structure with protein and water -# WHITELIST = AMINO_ACIDS # Download only protein, no water no ligands -# WHITELIST = None # Download everything, including protein, water and ligands +#WHITELIST = AMINO_ACIDS # Download only protein, no water no ligands +#WHITELIST = None # Download everything, including protein, water and ligands all_training_pdbs = pd.read_csv("all_training.csv") all_testing_pdbs = pd.read_csv("all_testing.csv") all_pdbs = pd.concat([all_training_pdbs , all_testing_pdbs] , ignore_index=True) + # Make sure there is a folder to store PDBS if not os.path.exists(DOWNLOAD_DIR): os.mkdir(DOWNLOAD_DIR) @@ -66,4 +67,4 @@ def download_range(idxes): if len(os.listdir(DOWNLOAD_DIR + "test/")) == len(all_testing_pdbs): print("All test PDB files created!") else: - print("Test PDB number check failed!") \ No newline at end of file + print("Test PDB number check failed!") diff --git a/train_model/evaluate.py b/train_model/evaluate.py index b1495aa..48bcae0 100644 --- a/train_model/evaluate.py +++ b/train_model/evaluate.py @@ -10,6 +10,9 @@ sys.path.append("../") import toolbox import numpy as np +from spartap_features import rc_ala +pd.options.mode.chained_assignment = None # default='warn' + PRED_PATH = "UCBShift_preds/" PDB_PATH = "pdbs/test/" @@ -17,6 +20,7 @@ SHIFTS_PATH = "test_targets/" PRED_SCRIPT = "../CSpred.py" + def evaluate_final_pred(pdbid, pred_path, real_path): ''' Compare predictions made by UCBShift to real target values @@ -36,12 +40,38 @@ def evaluate_final_pred(pdbid, pred_path, real_path): invalid = merged.RESNAME_y != merged.RESNAME_x merged.loc[invalid, toolbox.ATOMS] = np.nan # Exclude crazy outliers - merged.loc[merged["H"] < 2, "H"] = np.nan - merged.loc[merged["CB"] > 80, "CB"] = np.nan - merged.loc[merged["N"] < 60, "N"] = np.nan + + hydrogenatoms = ['HB', 'HB2', 'HB3', 'HD1', 'HD2', 'HD21', 'HD22', 'HD3', 'HE', 'HE1', 'HE2', 'HE21', 'HE22', 'HG', 'HG1', 'HG12', 'HG13', 'HG2', 'HG3', 'HZ','HE3', 'HZ3' ,'HH2', 'HZ2', 'HA', 'H'] + carbonatoms = ['CG','CD', 'CD1', 'CD2', 'CE', 'CE1', 'CE2', 'CG1', 'CG2', 'CZ', 'CE3', 'CZ3', 'CH2', 'CA', 'CB', 'C', 'CZ2'] + + + + for atom in carbonatoms: + for aa in range(len(toolbox.AMINOACIDS)): + if not np.isnan(rc_ala[atom][aa]): + selected_rows = merged.loc[merged['RESNAME_x'] == toolbox.AMINOACIDS[aa]] + selected_rows.loc[(selected_rows[atom ] > rc_ala[atom][aa]+12), atom] = np.nan + selected_rows.loc[(selected_rows[atom] < rc_ala[atom][aa]-12), atom] = np.nan + merged.loc[merged['RESNAME_x'] == toolbox.AMINOACIDS[aa], atom] = selected_rows.loc[selected_rows['RESNAME_x'] == toolbox.AMINOACIDS[aa], atom].values + + + + + for atom in hydrogenatoms: + for aa in range(len(toolbox.AMINOACIDS)): + if not np.isnan(rc_ala[atom][aa]): + selected_rows = merged.loc[merged['RESNAME_x'] == toolbox.AMINOACIDS[aa]] + selected_rows.loc[(selected_rows[atom] > rc_ala[atom][aa]+6), atom] = np.nan + selected_rows.loc[(selected_rows[atom] < rc_ala[atom][aa]-6), atom] = np.nan + merged.loc[merged['RESNAME_x'] == toolbox.AMINOACIDS[aa], atom] = selected_rows.loc[selected_rows['RESNAME_x'] == toolbox.AMINOACIDS[aa], atom].values + + + + merged["PDBID"] = pdbid results = [] for model in ["X", "Y", "UCBShift"]: + # Prepare the model analysis dataframe for the specific model model_analysis = merged[["PDBID", "RESNUM", "RESNAME_x"] + [atom + "_" + model for atom in toolbox.ATOMS] + toolbox.ATOMS] rename_cols = {atom + "_" + model: atom + "_PRED" for atom in toolbox.ATOMS} @@ -54,7 +84,10 @@ def evaluate_final_pred(pdbid, pred_path, real_path): model_err[atom + "_RMSE"] = toolbox.rmse(err) model_err[atom + "_ERR_MIN"] = np.abs(err).min() model_err[atom + "_ERR_MAX"] = np.abs(err).max() + + results.append((model_analysis, {pdbid: model_err})) + return results # Make sure the folder for storing prediction files and analysis is empty @@ -74,7 +107,9 @@ def evaluate_final_pred(pdbid, pred_path, real_path): os.system("python " + PRED_SCRIPT + " inputs -b -t -o " + PRED_PATH) print("All predictions have been made. Now analyzing...") -assert len(os.listdir(PRED_PATH)) == 200, "Number of prediction files is not correct!" + + + preds = dict() errors = dict() @@ -90,14 +125,17 @@ def evaluate_final_pred(pdbid, pred_path, real_path): for model in ["X", "Y", "UCBShift"]: print("Model:", model) all_preds = pd.concat(preds[model]) - for atom in toolbox.ATOMS: + + for atom in ['C','CA','CB','CG','CD1','CG2','CD','CG1','CD2','CE','CE1','CE2','CZ','CZ2','CH2','CE3','CZ3','H','HA','HB2','HB3','HG2','HB','HD2','HG3','HD1','HD3','HE2','HG','HE1','HE3','HG12','HG13','HG1','HD21','HD22','HE','HE21','HE22','HZ','HZ2','HH2','HZ3','N','ND2','NE2','NE1']: print(atom + "_RMSE:", toolbox.rmse(all_preds[atom + "_DIFF"])) valid = all_preds[atom + "_DIFF"].notnull() print(atom + "_CORR:", np.corrcoef(all_preds[valid][atom + "_PRED"], all_preds[valid][atom])[0,1]) print("\n") - print("-" * 25, end="\n\n") + + + print("-" * 25, end="\n") all_preds.to_csv(ANALYSIS_PATH + model + "_preds.csv", index=None) all_err = pd.DataFrame.from_dict(errors[model], orient="index") all_err.to_csv(ANALYSIS_PATH + model + "_errors.csv") -print("All analyses have finished. Results are saved at " + ANALYSIS_PATH) \ No newline at end of file +print("All analyses have finished. Results are saved at " + ANALYSIS_PATH) diff --git a/train_model/make_Y_preds.py b/train_model/make_Y_preds.py index 7602e07..5b8cab0 100644 --- a/train_model/make_Y_preds.py +++ b/train_model/make_Y_preds.py @@ -18,4 +18,4 @@ result = ucbshifty.main(PDB_FOLDER + "train/" + pdb, strict=1, secondary=False, exclude=True) # Exact matches will be excluded in order to reflect more realistic scenarios result.to_csv(PRED_FOLDER + pdb.replace(".pdb", ".csv"), index=None) -print("Finished generating predictions for training.") \ No newline at end of file +print("Finished generating predictions for training.") diff --git a/train_model/pdb_bmr_dict.pkl b/train_model/pdb_bmr_dict.pkl deleted file mode 100644 index e36a8b3..0000000 Binary files a/train_model/pdb_bmr_dict.pkl and /dev/null differ diff --git a/train_model/pdb_to_shift_dict-new.pkl b/train_model/pdb_to_shift_dict-new.pkl new file mode 100644 index 0000000..80bcc1d Binary files /dev/null and b/train_model/pdb_to_shift_dict-new.pkl differ diff --git a/train_model/pdb_to_shift_dict-old.pkl b/train_model/pdb_to_shift_dict-old.pkl new file mode 100644 index 0000000..aa2fd41 Binary files /dev/null and b/train_model/pdb_to_shift_dict-old.pkl differ diff --git a/train_model/pdb_to_shift_dict.pkl b/train_model/pdb_to_shift_dict.pkl deleted file mode 100644 index f0c8793..0000000 Binary files a/train_model/pdb_to_shift_dict.pkl and /dev/null differ diff --git a/train_model/protonation.py b/train_model/protonation.py new file mode 100644 index 0000000..d202a6d --- /dev/null +++ b/train_model/protonation.py @@ -0,0 +1,293 @@ +#/usr/bin/env python +# Script for PDB protonation using PDB2PQR + +# Author: Aleksandra Ptaszek +# Date created: Feb 20, 2019 + +import os +import os.path +import shutil +import sys +sys.path.append('../') +import toolbox +import pynmrstar +import pandas as pd +import numpy as np +import glob +from Bio.SeqUtils import IUPACData +from Bio.SubsMat.MatrixInfo import blosum62 +from spartap_features import * +import warnings +from Bio import BiopythonWarning +warnings.simplefilter('ignore', BiopythonWarning) +import pickle +import multiprocessing +WORKER_COUNT=1 +import random + +pynmrstar.ALLOW_V2_ENTRIES = True +PDB_FOLDER="pdbs/" + + + +# Extract shifts files if they are not extracted +if not os.path.exists("shifts"): + print("Extracting shift files...") + os.system("tar -xzf shifts.tgz") + + +def filter_file(filename, string_to_remove): + # Read the original file + with open(filename, 'r') as f: + lines = f.readlines() + + # Filter out lines that contain the specified string + filtered_lines = [line for line in lines if string_to_remove not in line] + + # Write the filtered lines back to the same file + with open(filename, 'w') as f: + f.writelines(filtered_lines) + + + +def get_ph(file,format="talos"): + if format=="talos": + with open(file) as f: + yang_file = f.read() + for line_num, line in enumerate(yang_file.split('\n')): + if 'pH' in line: + pH_line=line_num + # Extract pH + pH=eval(yang_file.split('\n')[pH_line+1]) + return pH + + + +def protonate_spartap(seq_alignment_dict): + for pdb_bmrb_id in seq_alignment_dict.keys(): + print('Processing SPARTA+ structure: '+pdb_bmrb_id) + bmrbid,pdbid=pdb_bmrb_id.split(".") + pdb_single_chain_files=[item for item in os.listdir(PDB_FOLDER+"train/") if pdbid in item] + + # PDB cleaning + if pdb_single_chain_files: + file_pos=PDB_FOLDER+"train/%s.pdb"%pdb_single_chain_files[0][:5] + print(file_pos) + lines_to_remove = {'2VYIB':" 963 N ALA B 209", '1BNJA':"1 C GLN A 2", '1O8XA':"1144 N PRO A 146", + '2BF2A':"800 N MET A 102", '2VQES':"648 N GLY S 82", '2VN1B':"969 N GLU B 129", + '1TOLA':"1172 N ALA A 216"} + for key, value in lines_to_remove.items(): + if pdb_single_chain_files[0][:5]==key: + filter_file(file_pos,value) + + # Make sure there is only one match + if len(pdb_single_chain_files)!=1: + print(pdb_single_chain_files) + print("Unexpected file numbers for %s"%pdb_bmrb_id) + continue + else: + pdb_single_chain_file=pdb_single_chain_files[0] + pH=get_ph("shifts/"+bmrbid+".tab") + + toolbox.propka_prot(PDB_FOLDER+"train/"+pdb_single_chain_file,pH) + + + +def protonate_shiftx2(pdb_to_shift_dict): + + for pdbid in pdb_to_shift_dict: + pid=pdbid[:5] + print("Processing SHIFTX2 structure: "+pid) + + # PDB cleaning + file_pos=PDB_FOLDER+"train/%s.pdb"%pdbid[:5] + lines_to_remove = {'1W41A':"749 N LYS A 99", '1SNMA':"1082 N GLU A 142", + '2BF5B':"726 N MET B 102", '5PTIA':" D", + '1H7MA':"729 N GLY A 97", '1F4PA':"USER"} + for key, value in lines_to_remove.items(): + if pdbid[:5]==key: + filter_file(file_pos,value) + + pdb_single_chain_files=[item for item in os.listdir(PDB_FOLDER+"train/") if pid in item] + if len(pdb_single_chain_files)!=1: + print("Ignored %s"%pid) + continue + else: + pdb_single_chain_file=pdb_single_chain_files[0] + + shift_file=pdb_to_shift_dict[pdbid].split(".")[0]+".tab" + pH=get_ph("shifts/"+shift_file) + + toolbox.propka_prot(PDB_FOLDER+"train/"+pdb_single_chain_file,pH) + + + + + + + +def protonate_refdb_test(pdb_bmr_dict): + for pdbid in pdb_bmr_dict: + pid=pdbid[:4] + print("Processing refDB testing structure: "+pid) + file_pos=PDB_FOLDER+"test/%s.pdb"%pdbid + # PDB cleaning + lines_to_remove = {'1CY5A':"ATOM 743 N VAL A 93", '1UWXA':"N LYS A 62", '1OKSA':'416 N HIS A 55'} + for key, value in lines_to_remove.items(): + if pdbid[:5]==key: + filter_file(file_pos,value) + + if os.path.exists(file_pos): + shift_pos="shifts/bmr%d.str.corr"%pdb_bmr_dict[pdbid] + pH=toolbox.get_pH(shift_pos) + + toolbox.propka_prot(file_pos,pH) + + else: + print("Cannot find",pid) + continue + + + + +def protonate_new(pdb_bmr_dict): + for pdbid in pdb_bmr_dict: + pid=pdbid[:5] + print("Processing refDB training structure: "+pid) + file_pos=PDB_FOLDER+"train/" + pdbid + # PDB cleaning + lines_to_remove = {'1TYMB':"235 N THR B 30", '1VCXA':" D", '1OB1F':"744 N HIS F 97", + '2J03S':"771 N GLY S 109", '2UUBP':"701 N ALA P 84", '2BP3A':"657 N ASP A1955", + '1VDRB':"1183 N ALA B 159", '2CHDA':"1020 N ILE A 510", '2UWDA':"1625 N LYS A 224", + '1KMVA':" 1471 N ASP A 186", '2MB5_':" D", + '2BUOA':"647 N LEU A 231"} + for key, value in lines_to_remove.items(): + if pdbid[:5]==key: + filter_file(file_pos,value) + #print(file_pos) + if os.path.exists(file_pos): + shift_pos="shifts/" + pdb_bmr_dict[pdbid] + pH=toolbox.get_pH(shift_pos) + #protonation + toolbox.propka_prot(file_pos,pH) + + else: + print("Cannot find",pid) + continue + + + + + + +if __name__=="__main__": + # Load pickle files to obtain matching between pdbs and shifts + with open('seq_alignment_dict.pkl', 'rb') as f: + seq_alignment_dict = pickle.load(f) + + + #with open("pdb_bmr_dict.pkl","rb") as f: + with open("test200.pkl","rb") as f: + pdb_bmr_dict=pickle.load(f) + + + with open("pdb_to_shift_dict-old.pkl","rb") as f: + pdb_to_shift_dict_old=pickle.load(f) + #pdb_to_shift_dict_new=pickle.load(f) + + + with open("pdb_to_shift_dict-new.pkl","rb") as f: + pdb_to_shift_dict_new=pickle.load(f) + + + + #############Parallel execute whole building + pool=multiprocessing.Pool(processes=WORKER_COUNT) + + + pdb_bmr_dict_list = [dict() for i in range(WORKER_COUNT)] + keys_to_pop = ['2HWNB'] + for key in keys_to_pop: + if key in pdb_bmr_dict: + pdb_bmr_dict.pop(key) + worker_idx = 0 + for sa_key in pdb_bmr_dict.keys(): + pdb_bmr_dict_list[worker_idx][sa_key] = pdb_bmr_dict[sa_key] + if worker_idx==WORKER_COUNT-1: + worker_idx = 0 + else: + worker_idx+=1 + pool.map(protonate_refdb_test, pdb_bmr_dict_list) + print("Finishes refDB testing data") + + + + seq_alignment_dict_list = [dict() for i in range(WORKER_COUNT)] + keys_to_pop = ['11013.3ERR','15388.1WRK', 'malate.1D8C', '4083.1JBE'] + for key in keys_to_pop: + if key in seq_alignment_dict: + seq_alignment_dict.pop(key) + worker_idx = 0 + for sa_key in seq_alignment_dict.keys(): + seq_alignment_dict_list[worker_idx][sa_key] = seq_alignment_dict[sa_key] + if worker_idx==WORKER_COUNT-1: + worker_idx = 0 + else: + worker_idx+=1 + pool.map(protonate_spartap, seq_alignment_dict_list) + print("Finishes sparta+ data") + + + + pdb_to_shift_dict_new_list = [dict() for i in range(WORKER_COUNT)] + keys_to_pop = ['108M_.pdb','1KMVA.pdb','1EXP_.pdb','4CROB.pdb','2LZH_.pdb','1QD7C.pdb'] + for key in keys_to_pop: + if key in pdb_to_shift_dict_new: + pdb_to_shift_dict_new.pop(key) + worker_idx = 0 + for sa_key in pdb_to_shift_dict_new.keys(): + pdb_to_shift_dict_new_list[worker_idx][sa_key] = pdb_to_shift_dict_new[sa_key] + if worker_idx==WORKER_COUNT-1: + worker_idx = 0 + else: + worker_idx+=1 + pool.map(protonate_new, pdb_to_shift_dict_new_list) + print("Finishes new data") + + + pdb_to_shift_dict_old_list = [dict() for i in range(WORKER_COUNT)] + #keys_to_pop = ['108M_.pdb','1KMVA.pdb','1EXP_.pdb'] + #for key in keys_to_pop: + # if key in pdb_to_shift_dict_old: + # pdb_to_shift_dict_old.pop(key) + worker_idx = 0 + for sa_key in pdb_to_shift_dict_old.keys(): + pdb_to_shift_dict_old_list[worker_idx][sa_key] = pdb_to_shift_dict_old[sa_key] + if worker_idx==WORKER_COUNT-1: + worker_idx = 0 + else: + worker_idx+=1 + pool.map(protonate_shiftx2, pdb_to_shift_dict_old_list) + print("Finishes old shiftx2 data") + + + + +folder_train = PDB_FOLDER + '/train' +folder_test = PDB_FOLDER + '/test' +folder_list = [folder_train, folder_test] + + +for folder in folder_list: + files = os.listdir(folder) + for file_name in files: + if file_name.endswith('.log') or file_name.endswith('.remove'): + file_path = os.path.join(folder, file_name) + os.remove(file_path) + print(f"Removed: {file_path}") + + + + + + diff --git a/train_model/seq_alignment_dict.pkl b/train_model/seq_alignment_dict.pkl index b5ea91a..4b03615 100644 Binary files a/train_model/seq_alignment_dict.pkl and b/train_model/seq_alignment_dict.pkl differ diff --git a/train_model/shifts.tgz b/train_model/shifts.tgz index 1f4e2ad..6bd2bfe 100644 Binary files a/train_model/shifts.tgz and b/train_model/shifts.tgz differ diff --git a/train_model/shifts/10010.tab b/train_model/shifts/10010.tab deleted file mode 100644 index 519ea25..0000000 --- a/train_model/shifts/10010.tab +++ /dev/null @@ -1,922 +0,0 @@ - -DATA SEQUENCE EAEAYVTQTM KGLDIQKVAG TWYSLAMAAS DISLLDcQSA PLRVYVEELK -DATA SEQUENCE PTPEGDLEIL LQKWENDEcA QKKIIAEKTK IPAVFKIDAL NENKVLVLDT -DATA SEQUENCE DYKKYLLFcM ENSAEPEQSL VcQCLVRTPE VDDEALEKFD KALKALPMHI -DATA SEQUENCE RLSFNPTQLE EQCHI - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 A CA 52.508 - 2 A CB 19.148 - 3 E HN 8.510 - 3 E C 176.020 - 3 E CA 56.538 - 3 E CB 30.088 - 3 E N 121.426 - 4 A HN 8.220 - 4 A C 177.220 - 4 A CA 52.388 - 4 A CB 19.318 - 4 A N 124.996 - 5 Y HN 8.580 - 5 Y C 176.140 - 5 Y CA 58.738 - 5 Y CB 38.708 - 5 Y N 119.206 - 6 V HN 8.200 - 6 V C 175.860 - 6 V CA 63.028 - 6 V CB 31.838 - 6 V N 121.136 - 7 T HN 7.910 - 7 T C 174.910 - 7 T CA 61.858 - 7 T CB 69.418 - 7 T N 115.986 - 8 Q HN 8.110 - 8 Q C 175.030 - 8 Q CA 55.498 - 8 Q CB 28.968 - 8 Q N 123.796 - 9 T HN 7.650 - 9 T C 174.890 - 9 T CA 60.418 - 9 T CB 70.528 - 9 T N 111.186 - 10 M HN 7.870 - 10 M C 175.800 - 10 M CA 56.698 - 10 M CB 33.008 - 10 M N 121.136 - 11 K HN 8.610 - 11 K C 177.450 - 11 K CA 56.768 - 11 K CB 32.538 - 11 K N 127.846 - 12 G HN 8.530 - 12 G C 174.260 - 12 G CA 45.668 - 12 G N 109.856 - 13 L HN 7.510 - 13 L C 175.420 - 13 L CA 56.118 - 13 L CB 42.848 - 13 L N 121.246 - 14 D HN 8.590 - 14 D C 177.070 - 14 D CA 51.888 - 14 D CB 40.358 - 14 D N 128.676 - 15 I HN 8.740 - 15 I C 176.570 - 15 I CA 61.598 - 15 I CB 38.968 - 15 I N 123.356 - 16 Q HN 8.110 - 16 Q C 179.550 - 16 Q CA 57.728 - 16 Q CB 27.178 - 16 Q N 117.546 - 17 K HN 7.340 - 17 K C 177.760 - 17 K CA 57.388 - 17 K CB 33.218 - 17 K N 114.916 - 18 V HN 7.390 - 18 V C 173.950 - 18 V CA 60.818 - 18 V CB 31.078 - 18 V N 110.876 - 19 A HN 6.810 - 19 A C 178.560 - 19 A CA 52.598 - 19 A CB 20.108 - 19 A N 121.366 - 20 G HN 9.180 - 20 G C 172.720 - 20 G CA 44.248 - 20 G N 111.476 - 21 T HN 8.280 - 21 T C 173.900 - 21 T CA 63.828 - 21 T CB 69.898 - 21 T N 118.106 - 22 W HN 7.490 - 22 W C 172.120 - 22 W CA 55.558 - 22 W CB 36.798 - 22 W N 124.266 - 23 Y HN 9.220 - 23 Y C 177.520 - 23 Y CA 56.688 - 23 Y CB 41.838 - 23 Y N 113.296 - 24 S HN 9.930 - 24 S C 172.820 - 24 S CA 59.888 - 24 S CB 62.798 - 24 S N 120.606 - 25 L C 174.610 - 25 L CA 56.538 - 25 L CB 43.848 - 26 A HN 7.810 - 26 A C 175.580 - 26 A CA 50.688 - 26 A CB 23.168 - 26 A N 115.836 - 27 M HN 9.240 - 27 M C 173.000 - 27 M CA 54.148 - 27 M CB 36.828 - 27 M N 115.276 - 28 A HN 9.390 - 28 A C 174.490 - 28 A CA 51.088 - 28 A CB 24.678 - 28 A N 124.416 - 29 A HN 8.640 - 29 A C 178.130 - 29 A CA 50.898 - 29 A CB 25.098 - 29 A N 120.556 - 30 S HN 8.960 - 30 S C 173.650 - 30 S CA 60.068 - 30 S CB 63.628 - 30 S N 117.136 - 31 D HN 7.200 - 31 D C 176.660 - 31 D CA 52.508 - 31 D CB 44.228 - 31 D N 122.286 - 32 I HN 9.140 - 32 I C 177.460 - 32 I CA 65.608 - 32 I CB 39.248 - 32 I N 127.126 - 33 S HN 8.550 - 33 S C 175.790 - 33 S CA 60.848 - 33 S CB 63.248 - 33 S N 113.876 - 34 L HN 7.720 - 34 L C 176.880 - 34 L CA 57.388 - 34 L CB 41.588 - 34 L N 120.266 - 35 L HN 6.910 - 35 L C 173.870 - 35 L CA 53.808 - 35 L CB 46.718 - 35 L N 111.336 - 36 D HN 7.550 - 36 D C 175.810 - 36 D CA 56.068 - 36 D CB 41.968 - 36 D N 120.276 - 38 Q HN 8.290 - 38 Q C 175.820 - 38 Q CA 59.078 - 38 Q CB 28.688 - 38 Q N 121.866 - 39 S HN 7.340 - 39 S C 174.240 - 39 S CA 57.078 - 39 S CB 63.468 - 39 S N 107.426 - 40 A HN 7.740 - 40 A C 178.030 - 40 A CA 51.518 - 40 A CB 17.808 - 40 A N 128.426 - 41 P C 176.690 - 41 P CA 64.978 - 41 P CB 31.838 - 42 L HN 7.560 - 42 L C 175.720 - 42 L CA 51.908 - 42 L CB 40.848 - 42 L N 115.076 - 43 R HN 7.080 - 43 R C 172.430 - 43 R CA 55.118 - 43 R CB 29.448 - 43 R N 123.106 - 44 V HN 7.030 - 44 V C 172.890 - 44 V CA 57.188 - 44 V CB 34.448 - 44 V N 116.466 - 45 Y HN 8.660 - 45 Y C 176.170 - 45 Y CA 55.158 - 45 Y CB 38.678 - 45 Y N 121.326 - 46 V HN 8.650 - 46 V C 174.110 - 46 V CA 64.338 - 46 V CB 31.748 - 46 V N 126.036 - 47 E HN 8.970 - 47 E C 176.580 - 47 E CA 55.658 - 47 E CB 32.688 - 47 E N 123.596 - 48 E HN 7.660 - 48 E C 174.010 - 48 E CA 55.308 - 48 E CB 34.508 - 48 E N 117.896 - 49 L HN 8.660 - 49 L C 176.500 - 49 L CA 53.538 - 49 L CB 43.628 - 49 L N 122.676 - 50 K HN 9.260 - 50 K C 173.270 - 50 K CA 52.838 - 50 K CB 34.468 - 50 K N 123.816 - 51 P C 176.860 - 51 P CA 62.078 - 51 P CB 32.268 - 52 T HN 8.800 - 52 T C 175.830 - 52 T CA 59.078 - 52 T CB 68.468 - 52 T N 116.356 - 53 P C 177.790 - 53 P CA 65.188 - 53 P CB 31.568 - 54 E HN 7.710 - 54 E C 176.860 - 54 E CA 56.658 - 54 E CB 29.268 - 54 E N 113.416 - 55 G HN 8.300 - 55 G C 174.310 - 55 G CA 45.588 - 55 G N 108.776 - 56 D HN 7.220 - 56 D C 174.170 - 56 D CA 53.918 - 56 D CB 41.458 - 56 D N 117.926 - 57 L HN 8.940 - 57 L C 174.090 - 57 L CA 54.018 - 57 L CB 46.208 - 57 L N 120.136 - 58 E HN 8.380 - 58 E C 175.390 - 58 E CA 55.248 - 58 E CB 30.628 - 58 E N 126.696 - 59 I HN 9.190 - 59 I C 173.990 - 59 I CA 60.788 - 59 I CB 39.778 - 59 I N 126.006 - 60 L HN 8.580 - 60 L C 175.710 - 60 L CA 54.608 - 60 L CB 42.288 - 60 L N 129.686 - 61 L HN 9.090 - 61 L C 175.110 - 61 L CA 53.028 - 61 L CB 46.078 - 61 L N 123.636 - 62 Q HN 9.310 - 62 Q C 175.400 - 62 Q CA 53.668 - 62 Q CB 31.758 - 62 Q N 119.176 - 63 K HN 8.950 - 63 K C 173.720 - 63 K CA 55.168 - 63 K CB 37.368 - 63 K N 122.246 - 64 W HN 9.670 - 64 W C 175.850 - 64 W CA 57.798 - 64 W CB 29.668 - 64 W N 130.066 - 65 E HN 8.780 - 65 E C 175.230 - 65 E CA 55.538 - 65 E CB 32.488 - 65 E N 128.816 - 66 N HN 8.950 - 66 N C 173.890 - 66 N CA 54.748 - 66 N CB 37.058 - 66 N N 122.776 - 67 D HN 7.900 - 67 D C 173.380 - 67 D CA 55.208 - 67 D CB 39.628 - 67 D N 111.556 - 68 E HN 6.840 - 68 E C 172.500 - 68 E CA 54.098 - 68 E CB 32.628 - 68 E N 116.216 - 69 c HN 8.530 - 69 c C 173.540 - 69 c CA 55.058 - 69 c CB 39.578 - 69 c N 120.366 - 70 A HN 9.050 - 70 A C 176.140 - 70 A CA 51.158 - 70 A CB 21.328 - 70 A N 133.546 - 71 Q HN 8.380 - 71 Q C 176.380 - 71 Q CA 54.878 - 71 Q CB 30.968 - 71 Q N 120.246 - 72 K HN 9.200 - 72 K C 173.910 - 72 K CA 53.908 - 72 K CB 35.438 - 72 K N 124.736 - 73 K HN 8.410 - 73 K C 175.820 - 73 K CA 55.018 - 73 K CB 34.498 - 73 K N 123.456 - 74 I HN 9.070 - 74 I C 174.130 - 74 I CA 59.428 - 74 I CB 41.338 - 74 I N 125.696 - 75 I HN 8.420 - 75 I C 173.740 - 75 I CA 60.068 - 75 I CB 37.788 - 75 I N 125.976 - 76 A HN 9.360 - 76 A C 175.520 - 76 A CA 49.478 - 76 A CB 19.438 - 76 A N 134.696 - 77 E HN 9.370 - 77 E C 176.820 - 77 E CA 55.188 - 77 E CB 32.278 - 77 E N 125.986 - 78 K HN 9.230 - 78 K C 175.910 - 78 K CA 57.148 - 78 K CB 31.998 - 78 K N 124.746 - 79 T HN 8.360 - 79 T C 174.560 - 79 T CA 59.978 - 79 T CB 72.028 - 79 T N 112.756 - 80 K HN 8.240 - 80 K C 176.170 - 80 K CA 57.368 - 80 K CB 32.008 - 80 K N 116.866 - 81 I HN 8.050 - 81 I C 174.810 - 81 I CB 38.928 - 81 I N 123.246 - 82 P C 175.860 - 82 P CA 64.568 - 83 A HN 7.900 - 83 A C 174.310 - 83 A CA 52.648 - 83 A CB 19.648 - 83 A N 116.126 - 84 V HN 7.290 - 84 V C 175.080 - 84 V CA 61.818 - 84 V CB 33.408 - 84 V N 117.956 - 85 F HN 9.610 - 85 F C 174.770 - 85 F CA 55.768 - 85 F CB 43.488 - 85 F N 127.586 - 86 K HN 9.640 - 86 K C 176.360 - 86 K CA 55.498 - 86 K CB 34.638 - 86 K N 124.776 - 87 I HN 7.720 - 87 I C 174.600 - 87 I CA 59.258 - 87 I CB 43.708 - 87 I N 117.626 - 88 D HN 8.750 - 88 D C 174.040 - 88 D CA 53.428 - 88 D CB 40.698 - 88 D N 121.256 - 89 A HN 7.200 - 89 A C 175.910 - 89 A CA 51.708 - 89 A CB 22.548 - 89 A N 122.656 - 90 L HN 8.990 - 90 L C 175.890 - 90 L CA 55.488 - 90 L CB 38.348 - 90 L N 115.306 - 91 N HN 8.710 - 91 N C 174.450 - 91 N CA 55.028 - 91 N CB 38.058 - 91 N N 111.766 - 92 E HN 8.280 - 92 E C 176.300 - 92 E CA 53.798 - 92 E CB 32.258 - 92 E N 117.866 - 93 N HN 9.160 - 93 N C 176.710 - 93 N CA 52.818 - 93 N CB 40.078 - 93 N N 116.036 - 94 K HN 8.510 - 94 K C 175.320 - 94 K CA 55.348 - 94 K CB 37.778 - 94 K N 122.256 - 95 V HN 9.020 - 95 V C 173.950 - 95 V CA 61.138 - 95 V CB 34.918 - 95 V N 121.946 - 96 L HN 9.510 - 96 L C 176.220 - 96 L CA 53.708 - 96 L CB 44.338 - 96 L N 126.706 - 97 V HN 9.300 - 97 V C 175.040 - 97 V CA 63.398 - 97 V CB 31.488 - 97 V N 124.436 - 98 L HN 8.550 - 98 L C 176.750 - 98 L CA 57.648 - 98 L CB 42.558 - 98 L N 128.776 - 99 D HN 7.250 - 99 D C 174.180 - 99 D CA 54.678 - 99 D CB 44.158 - 99 D N 111.246 - 100 T HN 7.760 - 100 T C 169.550 - 100 T CA 60.208 - 100 T CB 69.048 - 100 T N 119.766 - 101 D HN 6.870 - 101 D C 179.460 - 101 D CA 52.488 - 101 D CB 42.118 - 101 D N 124.496 - 102 Y HN 9.030 - 102 Y C 176.590 - 102 Y CA 64.878 - 102 Y CB 36.598 - 102 Y N 118.206 - 103 K HN 9.050 - 103 K C 176.250 - 103 K CA 56.668 - 103 K CB 34.358 - 103 K N 120.646 - 104 K HN 9.750 - 104 K C 175.880 - 104 K CA 59.298 - 104 K CB 35.418 - 104 K N 122.376 - 105 Y HN 9.190 - 105 Y C 174.380 - 105 Y CA 56.548 - 105 Y CB 43.988 - 105 Y N 117.296 - 106 L HN 9.210 - 106 L C 173.660 - 106 L CA 56.648 - 106 L CB 44.138 - 106 L N 125.666 - 107 L HN 9.410 - 107 L C 176.350 - 107 L CA 52.478 - 107 L CB 43.868 - 107 L N 125.516 - 108 F HN 8.920 - 108 F C 172.270 - 108 F CA 55.778 - 108 F CB 42.158 - 108 F N 122.206 - 109 c HN 9.630 - 109 c C 172.800 - 109 c CA 55.568 - 109 c CB 49.388 - 109 c N 117.796 - 110 M HN 9.970 - 110 M C 173.220 - 110 M CA 54.408 - 110 M CB 37.368 - 110 M N 121.556 - 111 E HN 8.290 - 111 E C 174.610 - 111 E CA 55.038 - 111 E CB 33.448 - 111 E N 114.526 - 112 N HN 9.130 - 112 N C 177.290 - 112 N CA 51.908 - 112 N CB 38.718 - 112 N N 120.496 - 113 S HN 9.670 - 113 S C 174.660 - 113 S CA 60.828 - 113 S CB 63.008 - 113 S N 121.896 - 114 A HN 8.240 - 114 A C 178.430 - 114 A CA 53.648 - 114 A CB 19.268 - 114 A N 123.616 - 115 E HN 7.660 - 115 E C 175.110 - 115 E CB 29.718 - 115 E N 115.136 - 116 P C 178.430 - 116 P CA 66.188 - 116 P CB 31.728 - 117 E HN 8.690 - 117 E C 178.680 - 117 E CA 59.448 - 117 E CB 28.828 - 117 E N 115.196 - 118 Q HN 7.630 - 118 Q C 175.840 - 118 Q CA 56.248 - 118 Q CB 29.248 - 118 Q N 117.306 - 119 S HN 7.680 - 119 S C 173.200 - 119 S CA 58.518 - 119 S CB 65.558 - 119 S N 111.186 - 120 L HN 7.360 - 120 L C 175.750 - 120 L CA 56.488 - 120 L CB 42.818 - 120 L N 127.956 - 121 V HN 8.800 - 121 V C 174.680 - 121 V CA 59.878 - 121 V CB 35.568 - 121 V N 126.356 - 122 c HN 9.530 - 122 c C 173.260 - 122 c CA 55.178 - 122 c CB 50.058 - 122 c N 122.696 - 123 Q HN 9.310 - 123 Q C 173.630 - 123 Q CA 55.398 - 123 Q CB 32.598 - 123 Q N 119.176 - 124 C HN 7.840 - 124 C C 173.000 - 124 C CA 56.588 - 124 C CB 27.448 - 124 C N 120.726 - 125 L HN 9.780 - 125 L C 177.260 - 125 L CA 52.468 - 125 L CB 44.788 - 125 L N 129.246 - 126 V HN 9.470 - 126 V C 178.200 - 126 V CA 59.088 - 126 V CB 37.118 - 126 V N 112.346 - 127 R HN 8.050 - 127 R C 176.060 - 127 R CA 56.858 - 127 R CB 33.548 - 127 R N 120.286 - 128 T HN 7.590 - 128 T C 172.880 - 128 T CA 57.388 - 128 T CB 69.628 - 128 T N 108.796 - 129 P C 173.450 - 129 P CA 62.038 - 129 P CB 26.548 - 130 E HN 8.450 - 130 E C 175.230 - 130 E CA 54.168 - 130 E CB 33.318 - 130 E N 122.426 - 131 V HN 8.640 - 131 V C 174.950 - 131 V CA 63.838 - 131 V CB 31.268 - 131 V N 121.956 - 132 D HN 6.140 - 132 D C 175.310 - 132 D CA 52.758 - 132 D CB 42.938 - 132 D N 127.626 - 133 D HN 8.800 - 133 D C 178.650 - 133 D CA 57.598 - 133 D CB 40.708 - 133 D N 126.356 - 134 E HN 8.190 - 134 E C 178.720 - 134 E CA 59.278 - 134 E CB 28.948 - 134 E N 122.536 - 135 A HN 8.270 - 135 A C 179.300 - 135 A CA 55.028 - 135 A CB 18.498 - 135 A N 123.996 - 136 L HN 7.710 - 136 L C 179.270 - 136 L CA 57.758 - 136 L CB 41.338 - 136 L N 116.236 - 137 E HN 8.030 - 137 E C 179.480 - 137 E CA 59.388 - 137 E CB 28.968 - 137 E N 122.476 - 138 K HN 8.070 - 138 K C 179.720 - 138 K CA 59.428 - 138 K CB 32.098 - 138 K N 120.206 - 139 F HN 8.490 - 139 F C 175.560 - 139 F CA 60.298 - 139 F CB 38.938 - 139 F N 122.176 - 140 D HN 8.440 - 140 D C 179.610 - 140 D CA 57.628 - 140 D CB 40.738 - 140 D N 119.116 - 141 K HN 8.110 - 141 K C 179.300 - 141 K CA 59.418 - 141 K CB 32.248 - 141 K N 119.196 - 142 A HN 7.880 - 142 A C 179.250 - 142 A CA 54.088 - 142 A CB 17.618 - 142 A N 122.436 - 143 L HN 7.460 - 143 L C 178.730 - 143 L CA 55.168 - 143 L CB 41.268 - 143 L N 115.406 - 144 K HN 7.170 - 144 K C 177.000 - 144 K CA 59.058 - 144 K CB 32.288 - 144 K N 120.886 - 145 A HN 7.820 - 145 A C 176.700 - 145 A CA 51.548 - 145 A CB 19.148 - 145 A N 118.666 - 146 L HN 7.780 - 146 L C 175.920 - 146 L CB 42.538 - 146 L N 120.716 - 147 P C 174.890 - 147 P CA 62.128 - 147 P CB 28.078 - 148 M HN 7.660 - 148 M C 177.410 - 148 M CA 54.128 - 148 M CB 32.598 - 148 M N 118.636 - 149 H HN 8.870 - 149 H C 171.660 - 149 H CA 57.018 - 149 H CB 31.208 - 149 H N 119.496 - 150 I HN 7.680 - 150 I C 172.730 - 150 I CA 59.268 - 150 I CB 40.408 - 150 I N 116.996 - 151 R HN 8.550 - 151 R C 174.090 - 151 R CA 54.968 - 151 R CB 34.158 - 151 R N 126.446 - 152 L HN 9.210 - 152 L C 175.670 - 152 L CA 54.248 - 152 L CB 46.548 - 152 L N 125.086 - 153 S HN 8.840 - 153 S C 173.350 - 153 S CA 57.038 - 153 S CB 65.478 - 153 S N 117.196 - 154 F HN 8.460 - 154 F C 174.130 - 154 F CA 58.238 - 154 F CB 41.318 - 154 F N 121.986 - 155 N HN 8.660 - 155 N C 174.340 - 155 N CA 50.728 - 155 N CB 37.938 - 155 N N 119.326 - 156 P C 177.960 - 156 P CA 66.278 - 156 P CB 32.008 - 157 T HN 7.700 - 157 T C 176.710 - 157 T CA 65.258 - 157 T CB 68.548 - 157 T N 111.536 - 158 Q HN 7.850 - 158 Q C 177.740 - 158 Q CA 57.698 - 158 Q CB 28.498 - 158 Q N 120.606 - -S2 -2 0.275004926554 A -3 0.281803378933 E -4 0.315911593579 A -5 0.324062659588 Y -6 0.389308233652 V -7 0.48188365061 T -8 0.617760422986 Q -9 0.678547421372 T -10 0.639918318639 M -11 0.609701959869 K -12 0.634286029261 G -13 0.714433975437 L -14 0.794116155634 D -15 0.817133679852 I -16 0.855659114804 Q -17 0.855839720696 K -18 0.862043883208 V -19 0.839157998993 A -20 0.852602006679 G -21 0.870411917323 T -22 0.906308473346 W -23 0.910053816838 Y -24 0.910055605509 S -25 0.908595634871 L -26 0.916397514072 A -27 0.918488146105 M -28 0.907272982061 A -29 0.889145845398 A -30 0.879536971573 S -31 0.882745907761 D -32 0.882048768889 I -33 0.885837633695 S -34 0.890860029204 L -35 0.906799545877 L -36 0.898144281248 D -38 0.84615074472 Q -39 0.828678319932 S -40 0.836881176883 A -41 0.855904262683 P -42 0.893898527103 L -43 0.911375223079 R -44 0.916975756356 V -45 0.87921650232 Y -46 0.858327965008 V -47 0.834152820994 E -48 0.843389050087 E -49 0.824803369024 L -50 0.830597524812 K -51 0.82343302812 P -52 0.834454879143 T -53 0.786462954149 P -54 0.763373098272 E -55 0.768736668823 G -56 0.819569697794 D -57 0.857050127596 L -58 0.836445916712 E -59 0.837731053947 I -60 0.840644818789 L -61 0.878665594991 L -62 0.878059449198 Q -63 0.867378969465 K -64 0.838846928698 W -65 0.836483040326 E -66 0.857601225109 N -67 0.896650420273 D -68 0.920539644584 E -69 0.912277310945 C -70 0.889936433813 A -71 0.858789450787 Q -72 0.85954811293 K -73 0.857034306839 K -74 0.878420615395 I -75 0.874468702051 I -76 0.876235543618 A -77 0.840711902976 E -78 0.786659658169 K -79 0.723343040039 T -80 0.679777154524 K -81 0.6916307261 I -82 0.730985812086 P -83 0.800336915525 A -84 0.828975337614 V -85 0.860321386123 F -86 0.85445234461 K -87 0.862747482865 I -88 0.851248183161 D -89 0.860477692336 A -90 0.852633049409 L -91 0.843457657397 N -92 0.831665229102 E -93 0.833876949487 N -94 0.849664085043 K -95 0.859946480802 V -96 0.849572500082 L -97 0.849361864827 V -98 0.863633417447 L -99 0.90107069372 D -100 0.924484634271 T -101 0.924890234588 D -102 0.910205069297 Y -103 0.886678071934 K -104 0.885732925224 K -105 0.890546039888 Y -106 0.904888535696 L -107 0.918454915105 L -108 0.934124249115 F -109 0.946766936559 C -110 0.924828286042 M -111 0.888950686664 E -112 0.845875407514 N -113 0.824022892626 S -114 0.814799723855 A -115 0.836138265355 E -116 0.848596920102 P -117 0.852658094083 E -118 0.813828347019 Q -119 0.817415441887 S -120 0.849821017231 L -121 0.913278410487 V -122 0.937905532081 C -123 0.915963704647 Q -124 0.90543166647 C -125 0.895176154767 L -126 0.899148960009 V -127 0.88555319761 R -128 0.879247654186 T -129 0.874063285752 P -130 0.866147402036 E -131 0.87217547026 V -132 0.887962094348 D -133 0.911364102717 D -134 0.905304475918 E -135 0.895778000359 A -136 0.894823240123 L -137 0.897623627598 E -138 0.90369074489 K -139 0.90187966638 F -140 0.90940509277 D -141 0.89065874251 K -142 0.869167731909 A -143 0.837132805731 L -144 0.815511039907 K -145 0.808332820037 A -146 0.814222218802 L -147 0.840018150471 P -148 0.86083590914 M -149 0.880097604605 H -150 0.888179850419 I -151 0.879587915734 R -152 0.852847361192 L -153 0.802222461172 S -154 0.767307049775 F -155 0.775033307466 N -156 0.811876590625 P -157 0.857958755072 T -158 0.867573105798 Q - -pH -1.00 diff --git a/train_model/shifts/10011.tab b/train_model/shifts/10011.tab deleted file mode 100644 index fb8e2c8..0000000 --- a/train_model/shifts/10011.tab +++ /dev/null @@ -1,833 +0,0 @@ -REMARK 110 K HN 8.337 83.423 51.067 -REMARK 110 K HA 4.714 83.423 51.067 -REMARK 110 K C 174.127 83.423 51.067 -REMARK 110 K CA 53.949 83.423 51.067 -REMARK 110 K CB 32.924 83.423 51.067 -REMARK 110 K CG 24.716 83.423 51.067 -REMARK 110 K N 126.296 83.423 51.067 -REMARK 111 P HA 4.491 89.017 51.067 -REMARK 111 P C 176.683 89.017 51.067 -REMARK 111 P CA 62.712 89.017 51.067 -REMARK 111 P CB 32.186 89.017 51.067 -REMARK 111 P CG 27.290 89.017 51.067 -REMARK 112 L HN 8.385 91.283 51.067 -REMARK 112 L HA 4.629 91.283 51.067 -REMARK 112 L C 175.571 91.283 51.067 -REMARK 112 L CA 53.154 91.283 51.067 -REMARK 112 L CB 41.641 91.283 51.067 -REMARK 112 L CG 27.165 91.283 51.067 -REMARK 112 L N 123.983 91.283 51.067 -REMARK 113 P HA 4.555 91.620 51.067 -REMARK 113 P C 176.977 91.620 51.067 -REMARK 113 P CA 63.065 91.620 51.067 -REMARK 113 P CB 32.068 91.620 51.067 -REMARK 113 P CG 27.428 91.620 51.067 -REMARK 114 T HN 8.212 88.793 51.067 -REMARK 114 T HA 4.351 88.793 51.067 -REMARK 114 T C 174.469 88.793 51.067 -REMARK 114 T CA 61.803 88.793 51.067 -REMARK 114 T CB 69.995 88.793 51.067 -REMARK 114 T N 115.081 88.793 51.067 -REMARK 115 K HN 8.330 83.880 51.067 -REMARK 115 K C 176.369 83.880 51.067 -REMARK 115 K CA 56.255 83.880 51.067 -REMARK 115 K CB 33.233 83.880 51.067 -REMARK 115 K N 124.255 83.880 51.067 - -DATA SEQUENCE GSSGSSGEEP SGVEGAAFQS RLPHDRMTSQ EAACFPDIIS GPQQTQKVFL -DATA SEQUENCE FIRNRTLQLW LDNPKIQLTF EATLQQLEAP YNSDTVLVHR VHSYLERHGL -DATA SEQUENCE INFGIYKRIK PLPTKKTGSG PSSG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 4 G HA2 4.029 - 4 G HA3 4.029 - 4 G C 174.317 - 4 G CA 45.334 - 5 S HN 8.271 - 5 S HA 4.589 - 5 S C 174.852 - 5 S CA 58.280 - 5 S CB 64.094 - 5 S N 115.800 - 6 S HN 8.526 - 6 S HA 4.571 - 6 S C 175.045 - 6 S CA 58.647 - 6 S CB 64.041 - 6 S N 118.100 - 7 G HN 8.410 - 7 G HA2 3.994 - 7 G HA3 3.994 - 7 G C 173.944 - 7 G CA 45.291 - 7 G N 110.810 - 8 E HN 8.212 - 8 E HA 4.369 - 8 E C 176.298 - 8 E CA 56.123 - 8 E CB 30.564 - 8 E CG 36.284 - 8 E N 120.287 - 9 E HN 8.467 - 9 E HA 4.577 - 9 E C 174.652 - 9 E CA 54.376 - 9 E CB 29.630 - 9 E CG 35.944 - 9 E N 123.546 - 10 P HA 4.498 - 10 P C 176.835 - 10 P CA 63.189 - 10 P CB 32.011 - 10 P CG 27.290 - 11 S HN 8.518 - 11 S HA 4.539 - 11 S C 175.297 - 11 S CA 58.295 - 11 S CB 64.153 - 11 S N 116.375 - 12 G HN 8.479 - 12 G HA2 3.982 - 12 G HA3 3.982 - 12 G C 174.621 - 12 G CA 45.511 - 12 G N 110.767 - 13 V HN 8.069 - 13 V HA 4.090 - 13 V C 176.561 - 13 V CA 62.842 - 13 V CB 32.352 - 13 V N 119.033 - 14 E HN 8.563 - 14 E HA 4.205 - 14 E C 177.531 - 14 E CA 57.635 - 14 E CB 29.738 - 14 E CG 36.392 - 14 E N 123.564 - 15 G HN 8.285 - 15 G HA2 3.889 - 15 G HA3 3.889 - 15 G C 174.357 - 15 G CA 45.701 - 15 G N 109.581 - 16 A HN 7.965 - 16 A HA 4.276 - 16 A C 178.219 - 16 A CA 53.129 - 16 A CB 19.101 - 16 A N 123.852 - 17 A HN 8.004 - 17 A HA 4.211 - 17 A C 178.138 - 17 A CA 53.319 - 17 A CB 18.410 - 17 A N 122.122 - 18 F HN 8.007 - 18 F HA 4.575 - 18 F C 176.733 - 18 F CA 58.690 - 18 F CB 39.299 - 18 F N 118.776 - 19 Q HN 8.292 - 19 Q HA 4.304 - 19 Q C 175.925 - 19 Q CA 56.430 - 19 Q CB 29.431 - 19 Q CG 33.964 - 19 Q N 120.888 - 20 S HN 8.062 - 20 S HA 4.495 - 20 S C 173.723 - 20 S CA 58.482 - 20 S CB 63.763 - 20 S N 116.021 - 21 R HN 8.163 - 21 R HA 4.333 - 21 R C 175.753 - 21 R CA 56.294 - 21 R CB 30.061 - 21 R CG 27.222 - 21 R N 120.623 - 22 L HN 8.196 - 22 L HA 4.731 - 22 L C 174.502 - 22 L CA 52.555 - 22 L CB 41.855 - 22 L CG 27.225 - 22 L N 122.862 - 23 P HA 4.621 - 23 P C 178.396 - 23 P CA 62.431 - 23 P CB 31.721 - 23 P CG 27.047 - 24 H HN 8.760 - 24 H HA 4.224 - 24 H C 175.864 - 24 H CA 58.977 - 24 H CB 30.835 - 24 H N 122.711 - 25 D HN 8.256 - 25 D HA 4.553 - 25 D C 175.065 - 25 D CA 52.750 - 25 D CB 40.860 - 25 D N 114.074 - 26 R HN 7.156 - 26 R HA 4.580 - 26 R C 173.690 - 26 R CA 54.770 - 26 R CB 33.172 - 26 R CG 26.052 - 26 R N 116.806 - 27 M HN 8.466 - 27 M HA 4.614 - 27 M C 177.744 - 27 M CA 55.795 - 27 M CB 34.030 - 27 M CG 32.407 - 27 M N 119.491 - 28 T HN 9.335 - 28 T HA 4.499 - 28 T C 175.621 - 28 T CA 60.549 - 28 T CB 71.345 - 28 T N 114.793 - 29 S HA 4.236 - 29 S C 177.613 - 29 S CA 61.788 - 29 S CB 62.086 - 30 Q HN 8.356 - 30 Q HA 4.250 - 30 Q C 178.798 - 30 Q CA 59.161 - 30 Q CB 28.849 - 30 Q CG 34.514 - 30 Q N 122.982 - 31 E HN 7.744 - 31 E HA 3.568 - 31 E C 178.643 - 31 E CA 59.411 - 31 E CB 29.237 - 31 E CG 37.562 - 31 E N 120.782 - 32 A HN 8.572 - 32 A HA 3.668 - 32 A C 179.159 - 32 A CA 55.169 - 32 A CB 17.969 - 32 A N 120.976 - 33 A HN 7.384 - 33 A HA 4.138 - 33 A C 179.816 - 33 A CA 54.200 - 33 A CB 18.459 - 33 A N 117.321 - 34 C HN 7.540 - 34 C HA 4.283 - 34 C C 173.689 - 34 C CA 61.135 - 34 C CB 28.641 - 34 C N 114.470 - 35 F HN 8.037 - 35 F HA 4.670 - 35 F C 173.339 - 35 F CA 55.384 - 35 F CB 37.599 - 35 F N 117.181 - 36 P HA 4.457 - 36 P C 178.130 - 36 P CA 65.214 - 36 P CB 30.974 - 36 P CG 27.260 - 37 D HN 9.773 - 37 D HA 4.262 - 37 D C 176.754 - 37 D CA 54.743 - 37 D CB 38.613 - 37 D N 115.556 - 38 I HN 7.276 - 38 I HA 4.005 - 38 I C 178.997 - 38 I CA 60.772 - 38 I CB 36.347 - 38 I N 119.418 - 39 I HN 7.367 - 39 I HA 4.044 - 39 I C 175.318 - 39 I CA 61.621 - 39 I CB 37.908 - 39 I N 118.769 - 40 S HN 7.129 - 40 S HA 4.578 - 40 S C 174.529 - 40 S CA 58.428 - 40 S CB 64.011 - 40 S N 112.170 - 41 G HN 7.183 - 41 G HA2 4.481 - 41 G HA3 3.858 - 41 G C 171.117 - 41 G CA 44.483 - 41 G N 110.767 - 42 P HA 4.615 - 42 P CA 62.723 - 42 P CB 32.739 - 42 P CG 27.624 - 43 Q HA 3.982 - 43 Q C 178.555 - 43 Q CA 59.543 - 43 Q CB 28.299 - 43 Q CG 34.106 - 44 Q HN 9.184 - 44 Q HA 4.157 - 44 Q C 178.007 - 44 Q CA 59.484 - 44 Q CB 27.730 - 44 Q CG 33.277 - 44 Q N 117.813 - 45 T HN 7.234 - 45 T HA 4.180 - 45 T C 176.410 - 45 T CA 65.709 - 45 T CB 68.260 - 45 T N 114.758 - 46 Q HN 7.433 - 46 Q HA 3.897 - 46 Q C 177.815 - 46 Q CA 59.909 - 46 Q CB 27.440 - 46 Q CG 34.827 - 46 Q N 122.032 - 47 K HN 8.040 - 47 K HA 4.120 - 47 K C 179.938 - 47 K CA 59.845 - 47 K CB 31.990 - 47 K CG 25.560 - 47 K N 117.633 - 48 V HN 7.778 - 48 V HA 3.969 - 48 V C 177.035 - 48 V CA 67.440 - 48 V CB 31.797 - 48 V N 121.839 - 49 F HN 8.202 - 49 F HA 3.744 - 49 F C 176.006 - 49 F CA 62.743 - 49 F CB 39.496 - 49 F N 119.350 - 50 L HN 8.482 - 50 L HA 3.699 - 50 L C 177.572 - 50 L CA 57.766 - 50 L CB 41.718 - 50 L CG 26.970 - 50 L N 118.532 - 51 F HN 8.112 - 51 F HA 3.947 - 51 F C 178.370 - 51 F CA 62.170 - 51 F CB 39.559 - 51 F N 119.842 - 52 I HN 8.349 - 52 I HA 3.413 - 52 I C 178.998 - 52 I CA 65.994 - 52 I CB 38.706 - 52 I N 118.124 - 53 R HN 8.856 - 53 R HA 3.499 - 53 R C 176.642 - 53 R CA 61.003 - 53 R CB 30.198 - 53 R CG 24.205 - 53 R N 123.564 - 54 N HN 8.859 - 54 N HA 4.367 - 54 N C 178.088 - 54 N CA 55.814 - 54 N CB 37.275 - 54 N N 117.736 - 55 R HN 8.565 - 55 R HA 3.990 - 55 R C 177.492 - 55 R CA 57.503 - 55 R CB 29.103 - 55 R CG 26.638 - 55 R N 121.226 - 56 T HN 8.178 - 56 T HA 3.792 - 56 T C 175.854 - 56 T CA 68.526 - 56 T CB 67.855 - 56 T N 116.770 - 57 L HN 7.695 - 57 L HA 4.063 - 57 L C 178.231 - 57 L CA 58.310 - 57 L CB 42.125 - 57 L CG 27.088 - 57 L N 118.679 - 58 Q HN 7.928 - 58 Q HA 3.882 - 58 Q C 177.583 - 58 Q CA 59.087 - 58 Q CB 28.504 - 58 Q CG 33.391 - 58 Q N 118.676 - 59 L HN 8.203 - 59 L HA 4.089 - 59 L C 180.099 - 59 L CA 57.825 - 59 L CB 42.781 - 59 L CG 26.762 - 59 L N 118.796 - 60 W HN 7.659 - 60 W HA 4.765 - 60 W C 176.410 - 60 W CA 58.911 - 60 W CB 30.226 - 60 W N 120.464 - 61 L HN 8.542 - 61 L HA 3.562 - 61 L C 180.028 - 61 L CA 57.107 - 61 L CB 41.502 - 61 L CG 26.844 - 61 L N 116.806 - 62 D HN 8.138 - 62 D HA 4.430 - 62 D C 177.492 - 62 D CA 56.079 - 62 D CB 41.122 - 62 D N 117.686 - 63 N HN 7.222 - 63 N HA 4.775 - 63 N C 171.420 - 63 N CA 51.713 - 63 N CB 38.302 - 63 N N 113.126 - 64 P HA 2.931 - 64 P C 175.389 - 64 P CA 63.224 - 64 P CB 30.123 - 64 P CG 26.444 - 65 K HN 7.077 - 65 K HA 4.431 - 65 K C 176.460 - 65 K CA 55.724 - 65 K CB 32.533 - 65 K CG 25.097 - 65 K N 114.557 - 66 I HN 7.315 - 66 I HA 4.728 - 66 I C 173.311 - 66 I CA 58.856 - 66 I CB 41.837 - 66 I N 117.320 - 67 Q HN 8.381 - 67 Q HA 3.952 - 67 Q C 175.257 - 67 Q CA 56.671 - 67 Q CB 29.399 - 67 Q CG 32.838 - 67 Q N 123.285 - 68 L HN 10.349 - 68 L HA 4.897 - 68 L C 177.896 - 68 L CA 53.891 - 68 L CB 41.457 - 68 L CG 28.131 - 68 L N 132.001 - 69 T HN 8.418 - 69 T HA 4.729 - 69 T C 176.117 - 69 T CA 60.922 - 69 T CB 71.302 - 69 T N 121.163 - 70 F HN 9.211 - 70 F HA 3.486 - 70 F C 175.985 - 70 F CA 60.071 - 70 F CB 38.514 - 70 F N 125.865 - 71 E HN 9.208 - 71 E HA 3.264 - 71 E C 178.866 - 71 E CA 61.098 - 71 E CB 28.348 - 71 E CG 37.541 - 71 E N 119.181 - 72 A HN 7.898 - 72 A HA 4.081 - 72 A C 180.382 - 72 A CA 54.640 - 72 A CB 18.998 - 72 A N 121.264 - 73 T HN 7.558 - 73 T HA 3.628 - 73 T C 178.167 - 73 T CA 67.762 - 73 T CB 68.230 - 73 T N 116.877 - 74 L HN 7.912 - 74 L HA 3.819 - 74 L C 179.290 - 74 L CA 57.928 - 74 L CB 41.846 - 74 L CG 26.463 - 74 L N 119.371 - 75 Q HN 7.435 - 75 Q HA 4.060 - 75 Q C 176.986 - 75 Q CA 57.714 - 75 Q CB 28.882 - 75 Q CG 33.893 - 75 Q N 113.811 - 76 Q HN 7.330 - 76 Q HA 4.438 - 76 Q C 175.014 - 76 Q CA 55.609 - 76 Q CB 30.806 - 76 Q CG 35.011 - 76 Q N 115.600 - 77 L HN 7.324 - 77 L HA 4.603 - 77 L C 175.125 - 77 L CA 54.332 - 77 L CB 44.412 - 77 L CG 26.366 - 77 L N 122.126 - 78 E HN 9.126 - 78 E HA 4.394 - 78 E C 176.035 - 78 E CA 55.419 - 78 E CB 31.216 - 78 E CG 36.653 - 78 E N 122.965 - 79 A HN 8.481 - 79 A HA 4.288 - 79 A C 176.894 - 79 A CA 51.587 - 79 A CB 17.298 - 79 A N 124.312 - 80 P HA 4.609 - 80 P C 176.673 - 80 P CA 63.711 - 80 P CB 33.660 - 80 P CG 23.441 - 81 Y HN 8.037 - 81 Y HA 4.161 - 81 Y C 174.408 - 81 Y CA 60.736 - 81 Y CB 37.430 - 81 Y N 127.096 - 82 N HN 7.646 - 82 N HA 4.295 - 82 N C 175.803 - 82 N CA 51.939 - 82 N CB 37.308 - 82 N N 112.924 - 83 S HN 7.472 - 83 S HA 4.162 - 83 S C 174.519 - 83 S CA 61.165 - 83 S CB 63.760 - 83 S N 113.570 - 84 D HN 8.126 - 84 D HA 5.101 - 84 D C 176.864 - 84 D CA 51.950 - 84 D CB 40.105 - 84 D N 121.551 - 85 T HN 8.378 - 85 T HA 3.891 - 85 T C 176.682 - 85 T CA 65.981 - 85 T CB 68.224 - 85 T N 116.087 - 86 V HN 7.955 - 86 V HA 3.849 - 86 V C 178.462 - 86 V CA 66.259 - 86 V CB 31.238 - 86 V N 124.024 - 87 L HN 7.770 - 87 L HA 4.307 - 87 L C 178.947 - 87 L CA 58.324 - 87 L CB 40.810 - 87 L CG 27.469 - 87 L N 122.270 - 88 V HN 7.880 - 88 V HA 3.639 - 88 V C 177.380 - 88 V CA 67.528 - 88 V CB 31.395 - 88 V N 115.800 - 89 H HN 8.413 - 89 H HA 4.007 - 89 H C 178.562 - 89 H CA 60.452 - 89 H CB 29.950 - 89 H N 120.437 - 90 R HN 9.009 - 90 R HA 4.250 - 90 R C 180.898 - 90 R CA 60.010 - 90 R CB 32.933 - 90 R CG 27.061 - 90 R N 119.919 - 91 V HN 8.822 - 91 V HA 3.922 - 91 V C 176.662 - 91 V CA 67.930 - 91 V CB 31.648 - 91 V N 122.082 - 92 H HN 8.863 - 92 H HA 3.854 - 92 H C 176.733 - 92 H CA 63.207 - 92 H CB 31.717 - 92 H N 121.514 - 93 S HN 8.770 - 93 S HA 4.344 - 93 S C 176.946 - 93 S CA 61.671 - 93 S CB 63.361 - 93 S N 111.582 - 94 Y HN 8.151 - 94 Y HA 4.508 - 94 Y C 177.532 - 94 Y CA 61.470 - 94 Y CB 38.314 - 94 Y N 123.509 - 95 L HN 8.432 - 95 L HA 3.652 - 95 L C 179.136 - 95 L CA 57.781 - 95 L CB 41.683 - 95 L CG 26.655 - 95 L N 121.264 - 96 E HN 8.198 - 96 E HA 3.894 - 96 E C 180.376 - 96 E CA 59.669 - 96 E CB 30.224 - 96 E CG 37.730 - 96 E N 119.299 - 97 R HN 8.791 - 97 R HA 4.078 - 97 R C 177.926 - 97 R CA 58.911 - 97 R CB 29.754 - 97 R CG 27.578 - 97 R N 121.744 - 98 H HN 7.533 - 98 H HA 4.455 - 98 H C 174.610 - 98 H CA 57.209 - 98 H CB 28.427 - 98 H N 113.955 - 99 G HN 7.598 - 99 G HA2 3.881 - 99 G HA3 3.736 - 99 G C 173.549 - 99 G CA 46.553 - 99 G N 107.447 - 100 L HN 8.129 - 100 L HA 4.237 - 100 L C 175.975 - 100 L CA 56.035 - 100 L CB 43.466 - 100 L CG 28.116 - 100 L N 117.796 - 101 I HN 6.561 - 101 I HA 2.491 - 101 I C 173.114 - 101 I CA 57.855 - 101 I CB 41.992 - 101 I N 104.448 - 102 N HN 3.636 - 102 N HA 3.393 - 102 N C 172.295 - 102 N CA 54.244 - 102 N CB 35.802 - 102 N N 111.982 - 103 F HN 6.328 - 103 F HA 4.999 - 103 F C 175.066 - 103 F CA 55.786 - 103 F CB 41.405 - 103 F N 115.512 - 104 G HN 8.743 - 104 G HA2 4.058 - 104 G HA3 3.744 - 104 G C 173.963 - 104 G CA 45.510 - 104 G N 110.732 - 105 I HN 7.988 - 105 I HA 4.197 - 105 I C 175.217 - 105 I CA 60.721 - 105 I CB 38.051 - 105 I N 120.333 - 106 Y HN 7.806 - 106 Y HA 4.684 - 106 Y C 174.560 - 106 Y CA 56.617 - 106 Y CB 39.178 - 106 Y N 122.724 - 107 K HN 8.225 - 107 K HA 4.307 - 107 K C 175.732 - 107 K CA 56.034 - 107 K CB 33.322 - 107 K CG 24.676 - 107 K N 123.133 - 108 R HN 8.439 - 108 R HA 4.448 - 108 R C 176.268 - 108 R CA 56.138 - 108 R CB 30.770 - 108 R CG 27.637 - 108 R N 124.715 - 109 I HN 8.287 - 109 I HA 4.260 - 109 I C 175.915 - 109 I CA 60.819 - 109 I CB 38.758 - 109 I N 122.702 - 116 K HA 4.448 - 116 K C 176.775 - 116 K CA 56.314 - 116 K CB 33.110 - 116 K CG 24.676 - 117 T HN 8.253 - 117 T HA 4.424 - 117 T C 175.015 - 117 T CA 61.905 - 117 T CB 69.888 - 117 T N 115.944 - 118 G HN 8.465 - 118 G C 174.127 - 118 G CA 45.305 - 118 G N 111.486 - -S2 -4 0.127080429152 G -5 0.127080429152 S -6 0.129671760194 S -7 0.188159044314 G -8 0.270494392293 E -9 0.365423692195 E -10 0.335700945513 P -11 0.253145223796 S -12 0.266365560571 G -13 0.328498124651 V -14 0.482437192565 E -15 0.499077765234 G -16 0.511755443287 A -17 0.484643015093 A -18 0.451941292299 F -19 0.391713755493 Q -20 0.397504921775 S -21 0.469009435973 R -22 0.628464106201 L -23 0.755710216991 P -24 0.835607865141 H -25 0.823866020029 D -26 0.81244599613 R -27 0.787018494407 M -28 0.804717077734 T -29 0.837456054941 S -30 0.877208272203 Q -31 0.897122527444 E -32 0.885994273868 A -33 0.851115589084 A -34 0.812010232673 C -35 0.797691352022 F -36 0.814850097375 P -37 0.835290432522 D -38 0.82371789577 I -39 0.791419922782 I -40 0.769261814531 S -41 0.786842042057 G -42 0.824629640792 P -43 0.867606069853 Q -44 0.885211642802 Q -45 0.894771560482 T -46 0.896602683182 Q -47 0.899842886604 K -48 0.896466419391 V -49 0.898135588747 F -50 0.899879676189 L -51 0.909534534148 F -52 0.913622570608 I -53 0.901768877462 R -54 0.890760120624 N -55 0.87830496687 R -56 0.886072231188 T -57 0.880367971988 L -58 0.866770187242 Q -59 0.854494226572 L -60 0.853640884355 W -61 0.866834996839 L -62 0.876859182968 D -63 0.877162036576 N -64 0.886265586687 P -65 0.872469896057 K -66 0.875666765717 I -67 0.856119302786 Q -68 0.868508406678 L -69 0.881419707899 T -70 0.906375604771 F -71 0.922571531952 E -72 0.92131296174 A -73 0.919772243732 T -74 0.890222097437 L -75 0.860745842371 Q -76 0.814859716854 Q -77 0.783954062581 L -78 0.728337300192 E -79 0.731024263064 A -80 0.751000121718 P -81 0.8151946684 Y -82 0.825404356331 N -83 0.832161762085 S -84 0.841976918239 D -85 0.86742364601 T -86 0.881874516906 V -87 0.894820077035 L -88 0.908023685949 V -89 0.920231494353 H -90 0.925208012337 R -91 0.922804600848 V -92 0.918757102431 H -93 0.896977538659 S -94 0.885495911858 Y -95 0.878035710896 L -96 0.879962412283 E -97 0.848136089262 R -98 0.804397793186 H -99 0.811191134519 G -100 0.857238286484 L -101 0.929829664131 I -102 0.931851440521 N -103 0.865334852972 F -104 0.765426756973 G -105 0.699239348888 I -106 0.665998014797 Y -107 0.590079686325 K -108 0.511444581025 R -109 0.416512164991 I -116 0.294278096923 K -117 0.260224785993 T -118 0.239064141805 G - -pH -7.00 diff --git a/train_model/shifts/10052.tab b/train_model/shifts/10052.tab deleted file mode 100644 index b79636e..0000000 --- a/train_model/shifts/10052.tab +++ /dev/null @@ -1,995 +0,0 @@ -REMARK 30 K HN 7.996 26.410 16.432 -REMARK 30 K C 176.978 26.410 16.432 -REMARK 30 K CA 54.847 26.410 16.432 -REMARK 30 K CB 34.013 26.410 16.432 -REMARK 30 K N 120.717 26.410 16.432 -REMARK 31 I HN 8.044 27.877 16.432 -REMARK 31 I C 175.865 27.877 16.432 -REMARK 31 I CA 60.545 27.877 16.432 -REMARK 31 I CB 39.596 27.877 16.432 -REMARK 31 I N 124.757 27.877 16.432 -REMARK 32 G HN 8.741 27.653 16.432 -REMARK 32 G C 174.887 27.653 16.432 -REMARK 32 G CA 47.168 27.653 16.432 -REMARK 32 G N 117.314 27.653 16.432 -REMARK 97 K HN 8.180 26.303 16.432 -REMARK 97 K C 176.144 26.303 16.432 -REMARK 97 K CA 56.439 26.303 16.432 -REMARK 97 K CB 32.730 26.303 16.432 -REMARK 97 K N 122.324 26.303 16.432 -REMARK 98 I HN 8.033 27.247 16.432 -REMARK 98 I C 175.822 27.247 16.432 -REMARK 98 I CA 60.866 27.247 16.432 -REMARK 98 I CB 38.653 27.247 16.432 -REMARK 98 I N 123.069 27.247 16.432 -REMARK 99 E HN 8.363 28.913 16.432 -REMARK 99 E C 174.884 28.913 16.432 -REMARK 99 E CA 55.290 28.913 16.432 -REMARK 99 E CB 29.368 28.913 16.432 -REMARK 99 E N 125.149 28.913 16.432 -REMARK 100 D HN 8.289 29.280 16.432 -REMARK 100 D C 174.492 29.280 16.432 -REMARK 100 D CA 52.756 29.280 16.432 -REMARK 100 D CB 38.918 29.280 16.432 -REMARK 100 D N 121.412 29.280 16.432 -REMARK 176 D C 175.178 28.387 16.432 -REMARK 176 D CA 53.498 28.387 16.432 -REMARK 176 D CB 38.278 28.387 16.432 -REMARK 177 K HN 8.011 30.750 16.432 -REMARK 177 K C 176.380 30.750 16.432 -REMARK 177 K CA 56.270 30.750 16.432 -REMARK 177 K CB 32.746 30.750 16.432 -REMARK 177 K N 121.662 30.750 16.432 -REMARK 178 I HN 7.835 33.810 16.432 -REMARK 178 I C 176.880 33.810 16.432 -REMARK 178 I CA 61.768 33.810 16.432 -REMARK 178 I CB 38.323 33.810 16.432 -REMARK 178 I N 121.561 33.810 16.432 -REMARK 179 G HN 8.385 37.667 16.432 -REMARK 179 G C 174.210 37.667 16.432 -REMARK 179 G CA 45.391 37.667 16.432 -REMARK 179 G N 113.663 37.667 16.432 -REMARK 180 K HN 8.171 39.847 16.432 -REMARK 180 K C 176.979 39.847 16.432 -REMARK 180 K CA 56.358 39.847 16.432 -REMARK 180 K CB 32.387 39.847 16.432 -REMARK 180 K N 121.625 39.847 16.432 -REMARK 181 G HN 8.304 38.710 16.432 -REMARK 181 G C 173.673 38.710 16.432 -REMARK 181 G CA 45.204 38.710 16.432 -REMARK 181 G N 110.405 38.710 16.432 -REMARK 182 Q HN 8.111 35.050 16.432 -REMARK 182 Q C 175.923 35.050 16.432 -REMARK 182 Q CA 55.613 35.050 16.432 -REMARK 182 Q CB 29.367 35.050 16.432 -REMARK 182 Q N 120.519 35.050 16.432 -REMARK 205 E HN 7.666 30.737 16.432 -REMARK 205 E C 177.959 30.737 16.432 -REMARK 205 E CA 58.141 30.737 16.432 -REMARK 205 E CB 27.694 30.737 16.432 -REMARK 205 E N 117.273 30.737 16.432 -REMARK 206 E HN 7.535 38.730 16.432 -REMARK 206 E C 176.586 38.730 16.432 -REMARK 206 E CA 56.417 38.730 16.432 -REMARK 206 E CB 28.607 38.730 16.432 -REMARK 206 E N 116.411 38.730 16.432 -REMARK 207 L HN 7.574 45.730 16.432 -REMARK 207 L C 177.139 45.730 16.432 -REMARK 207 L CA 55.775 45.730 16.432 -REMARK 207 L CB 42.196 45.730 16.432 -REMARK 207 L N 120.544 45.730 16.432 -REMARK 208 L HN 7.627 50.873 16.432 -REMARK 208 L C 179.134 50.873 16.432 -REMARK 208 L CA 54.765 50.873 16.432 -REMARK 208 L CB 41.803 50.873 16.432 -REMARK 208 L N 122.362 50.873 16.432 - -DATA SEQUENCE MKVLVTGFEP FGGEKINPTE RIAKDLDGIK IGDAQVFGRV LPVVFGKAKE -DATA SEQUENCE VLEKTLEEIK PDIAIHVGLA PGRSAISIER IAVNAIDARI PDNEGKKIED -DATA SEQUENCE EPIVPGAPTA YFSTLPIKKI MKKLHERGIP AYISNSAGLY LSNYVMYLSL -DATA SEQUENCE HHSATKGYPK MSGFIHVPYI PEQIIDKIGK GQVPPSMSYE MELEAVKVAI -DATA SEQUENCE EVALEELL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M C 172.398 - 1 M CA 55.120 - 1 M CB 33.195 - 2 K HN 9.770 - 2 K C 175.386 - 2 K CA 55.924 - 2 K CB 37.271 - 2 K N 124.429 - 3 V HN 9.222 - 3 V C 173.470 - 3 V CA 60.097 - 3 V CB 34.752 - 3 V N 124.056 - 4 L HN 9.034 - 4 L C 173.446 - 4 L CA 52.843 - 4 L CB 46.156 - 4 L N 128.765 - 5 V HN 9.338 - 5 V C 175.988 - 5 V CA 59.514 - 5 V CB 34.297 - 5 V N 127.989 - 6 T HN 8.155 - 6 T C 173.518 - 6 T CA 58.213 - 6 T CB 72.218 - 6 T N 113.101 - 7 G HN 7.500 - 7 G C 171.946 - 7 G CA 43.134 - 7 G N 107.937 - 10 P C 176.220 - 10 P CA 63.232 - 10 P CB 31.851 - 11 F HN 7.901 - 11 F C 176.412 - 11 F CA 57.414 - 11 F CB 40.746 - 11 F N 119.981 - 12 G HN 8.550 - 12 G C 175.333 - 12 G CA 46.755 - 12 G N 110.505 - 13 G HN 8.563 - 13 G C 174.627 - 13 G CA 45.371 - 13 G N 111.431 - 14 E HN 7.651 - 14 E C 179.371 - 14 E CA 55.485 - 14 E CB 29.046 - 14 E N 119.960 - 15 K HN 8.506 - 15 K C 176.676 - 15 K CA 57.527 - 15 K CB 33.064 - 15 K N 121.926 - 16 I HN 7.883 - 16 I C 174.628 - 16 I CA 59.999 - 16 I CB 40.853 - 16 I N 117.343 - 17 N HN 8.624 - 17 N CA 50.767 - 17 N CB 40.804 - 17 N N 121.309 - 18 P C 177.789 - 18 P CA 65.316 - 18 P CB 32.881 - 19 T HN 8.562 - 19 T C 176.103 - 19 T CA 65.690 - 19 T CB 67.715 - 19 T N 108.535 - 20 E HN 7.281 - 20 E C 176.829 - 20 E CA 58.913 - 20 E CB 27.221 - 20 E N 125.420 - 21 R HN 6.834 - 21 R C 177.794 - 21 R CA 59.408 - 21 R CB 29.791 - 21 R N 119.561 - 22 I HN 8.170 - 22 I C 175.439 - 22 I CA 65.642 - 22 I CB 38.678 - 22 I N 120.622 - 23 A HN 7.155 - 23 A C 178.873 - 23 A CA 55.650 - 23 A CB 17.547 - 23 A N 119.449 - 24 K HN 7.549 - 24 K C 179.490 - 24 K CA 59.077 - 24 K CB 31.772 - 24 K N 115.003 - 25 D HN 8.739 - 25 D C 178.306 - 25 D CA 56.486 - 25 D CB 39.939 - 25 D N 120.011 - 26 L HN 7.553 - 26 L C 175.795 - 26 L CA 54.433 - 26 L CB 41.580 - 26 L N 117.593 - 27 D HN 6.999 - 27 D C 176.724 - 27 D CA 57.088 - 27 D CB 41.011 - 27 D N 117.480 - 28 G HN 8.512 - 28 G C 175.044 - 28 G CA 45.688 - 28 G N 115.817 - 29 I HN 7.254 - 29 I C 174.025 - 29 I CA 60.835 - 29 I CB 38.662 - 29 I N 117.894 - 33 D HN 8.563 - 33 D C 174.833 - 33 D CA 53.038 - 33 D CB 38.201 - 33 D N 123.432 - 34 A HN 8.382 - 34 A C 175.933 - 34 A CA 51.267 - 34 A CB 21.481 - 34 A N 124.542 - 35 Q HN 7.873 - 35 Q C 174.441 - 35 Q CA 55.389 - 35 Q CB 31.030 - 35 Q N 121.192 - 36 V HN 8.373 - 36 V C 174.796 - 36 V CA 61.711 - 36 V CB 31.281 - 36 V N 125.400 - 37 F HN 9.385 - 37 F C 174.112 - 37 F CA 56.284 - 37 F CB 41.608 - 37 F N 128.087 - 38 G HN 9.592 - 38 G C 174.815 - 38 G CA 44.031 - 38 G N 112.187 - 39 R HN 8.643 - 39 R C 173.791 - 39 R CA 52.517 - 39 R CB 33.964 - 39 R N 125.109 - 40 V HN 8.558 - 40 V C 175.138 - 40 V CA 61.365 - 40 V CB 32.721 - 40 V N 121.377 - 41 L HN 9.044 - 41 L C 173.994 - 41 L CA 51.930 - 41 L CB 42.166 - 41 L N 127.474 - 42 P C 174.561 - 42 P CA 62.157 - 42 P CB 32.924 - 43 V HN 7.647 - 43 V C 175.655 - 43 V CA 60.693 - 43 V CB 30.294 - 43 V N 105.804 - 44 V HN 6.613 - 44 V C 177.718 - 44 V CA 60.834 - 44 V CB 33.235 - 44 V N 119.267 - 45 F HN 8.428 - 45 F C 177.657 - 45 F CA 62.393 - 45 F CB 37.874 - 45 F N 126.901 - 46 G HN 8.814 - 46 G C 177.204 - 46 G CA 47.680 - 46 G N 106.859 - 47 K HN 6.993 - 47 K C 178.121 - 47 K CA 57.952 - 47 K CB 32.152 - 47 K N 120.353 - 48 A HN 8.672 - 48 A C 179.395 - 48 A CA 56.567 - 48 A CB 16.741 - 48 A N 122.922 - 49 K HN 8.284 - 49 K C 177.616 - 49 K CA 60.469 - 49 K CB 31.632 - 49 K N 116.861 - 50 E HN 7.447 - 50 E C 179.214 - 50 E CA 59.245 - 50 E CB 28.168 - 50 E N 117.893 - 51 V HN 8.595 - 51 V C 179.888 - 51 V CA 66.482 - 51 V CB 31.884 - 51 V N 119.299 - 52 L HN 8.904 - 52 L C 177.980 - 52 L CA 59.155 - 52 L CB 41.464 - 52 L N 124.411 - 53 E HN 8.464 - 53 E C 178.635 - 53 E CA 59.412 - 53 E CB 27.296 - 53 E N 116.953 - 54 K HN 7.857 - 54 K C 179.009 - 54 K CA 59.462 - 54 K CB 32.057 - 54 K N 119.146 - 55 T HN 8.242 - 55 T C 176.730 - 55 T CA 67.246 - 55 T CB 68.316 - 55 T N 115.999 - 56 L HN 8.381 - 56 L C 179.075 - 56 L CA 58.486 - 56 L CB 41.140 - 56 L N 120.114 - 57 E HN 7.767 - 57 E C 177.109 - 57 E CA 58.426 - 57 E CB 28.278 - 57 E N 117.612 - 58 E HN 8.044 - 58 E C 177.960 - 58 E CA 58.120 - 58 E CB 28.761 - 58 E N 117.836 - 59 I HN 7.724 - 59 I C 174.761 - 59 I CA 62.466 - 59 I CB 39.104 - 59 I N 117.344 - 60 K HN 7.687 - 60 K C 173.760 - 60 K CA 56.430 - 60 K CB 29.619 - 60 K N 113.760 - 61 P C 174.840 - 61 P CA 62.734 - 61 P CB 31.374 - 62 D HN 8.468 - 62 D C 176.754 - 62 D CA 56.943 - 62 D CB 43.513 - 62 D N 117.783 - 63 I HN 7.454 - 63 I C 173.525 - 63 I CA 59.347 - 63 I CB 42.773 - 63 I N 116.635 - 64 A HN 8.692 - 64 A C 173.711 - 64 A CA 50.178 - 64 A CB 21.659 - 64 A N 130.356 - 65 I HN 8.681 - 65 I C 172.623 - 65 I CA 59.805 - 65 I CB 39.561 - 65 I N 121.662 - 66 H HN 7.903 - 66 H C 172.395 - 66 H CA 54.212 - 66 H CB 30.692 - 66 H N 127.430 - 71 P C 176.501 - 71 P CA 56.259 - 71 P CB 28.279 - 72 G HN 8.213 - 72 G C 174.185 - 72 G CA 45.796 - 72 G N 109.759 - 73 R HN 7.644 - 73 R C 176.772 - 73 R CA 56.185 - 73 R CB 30.819 - 73 R N 119.434 - 74 S HN 8.677 - 74 S C 172.722 - 74 S CA 58.235 - 74 S CB 64.207 - 74 S N 115.021 - 75 A HN 7.477 - 75 A C 175.995 - 75 A CA 50.596 - 75 A CB 22.032 - 75 A N 123.726 - 76 I HN 7.944 - 76 I C 174.754 - 76 I CA 60.343 - 76 I CB 36.872 - 76 I N 121.037 - 77 S HN 8.482 - 77 S C 173.606 - 77 S CA 55.444 - 77 S CB 65.386 - 77 S N 118.958 - 78 I C 174.377 - 78 I CA 60.454 - 78 I CB 39.271 - 79 E HN 8.117 - 79 E C 177.075 - 79 E CA 56.338 - 79 E CB 30.862 - 79 E N 126.288 - 80 R HN 8.925 - 80 R CA 59.602 - 80 R CB 32.655 - 80 R N 125.792 - 81 I C 172.752 - 81 I CA 60.379 - 81 I CB 43.281 - 82 A HN 8.775 - 82 A C 176.361 - 82 A CA 50.843 - 82 A CB 21.904 - 82 A N 127.840 - 83 V HN 9.273 - 83 V C 176.719 - 83 V CA 59.760 - 83 V CB 34.648 - 83 V N 117.812 - 92 D C 175.282 - 92 D CA 53.326 - 92 D CB 38.622 - 93 N HN 8.308 - 93 N C 175.331 - 93 N CA 53.822 - 93 N CB 38.715 - 93 N N 119.089 - 94 E HN 8.229 - 94 E C 176.433 - 94 E CA 56.275 - 94 E CB 28.152 - 94 E N 119.936 - 95 G HN 8.203 - 95 G C 174.145 - 95 G CA 45.656 - 95 G N 109.568 - 96 K HN 7.985 - 96 K C 176.399 - 96 K CA 56.233 - 96 K CB 32.842 - 96 K N 120.934 - 103 I C 177.496 - 103 I CA 65.107 - 103 I CB 37.200 - 104 V HN 8.536 - 104 V C 173.763 - 104 V CA 58.816 - 104 V CB 33.339 - 104 V N 117.913 - 105 P C 177.742 - 105 P CA 64.022 - 105 P CB 31.122 - 106 G HN 8.937 - 106 G C 173.449 - 106 G CA 45.724 - 106 G N 114.286 - 107 A HN 7.168 - 107 A C 174.117 - 107 A CA 50.898 - 107 A CB 17.913 - 107 A N 124.484 - 108 P C 177.488 - 108 P CA 63.790 - 108 P CB 32.016 - 109 T HN 8.582 - 109 T C 173.104 - 109 T CA 65.866 - 109 T CB 68.886 - 109 T N 117.973 - 110 A HN 7.347 - 110 A C 175.908 - 110 A CA 51.267 - 110 A CB 22.352 - 110 A N 119.447 - 111 Y HN 8.676 - 111 Y C 174.888 - 111 Y CA 57.671 - 111 Y CB 44.950 - 111 Y N 115.995 - 112 F HN 8.665 - 112 F C 176.747 - 112 F CA 56.906 - 112 F CB 39.837 - 112 F N 119.724 - 113 S HN 8.404 - 113 S C 175.722 - 113 S CA 59.615 - 113 S CB 64.446 - 113 S N 112.605 - 114 T HN 8.142 - 114 T C 176.638 - 114 T CA 60.735 - 114 T CB 68.918 - 114 T N 115.605 - 115 L HN 7.410 - 115 L C 176.173 - 115 L CA 53.751 - 115 L CB 41.112 - 115 L N 119.508 - 116 P C 176.247 - 116 P CA 61.702 - 116 P CB 27.320 - 117 I HN 7.875 - 117 I C 176.738 - 117 I CA 67.729 - 117 I CB 37.617 - 117 I N 121.344 - 118 K HN 8.352 - 118 K C 179.499 - 118 K CA 60.583 - 118 K CB 31.387 - 118 K N 121.545 - 119 K HN 7.677 - 119 K C 179.861 - 119 K CA 59.780 - 119 K CB 32.541 - 119 K N 120.934 - 120 I HN 8.305 - 120 I C 176.671 - 120 I CA 66.363 - 120 I CB 37.421 - 120 I N 120.282 - 121 M HN 8.118 - 121 M C 177.704 - 121 M CA 58.979 - 121 M CB 31.496 - 121 M N 118.653 - 122 K HN 7.676 - 122 K C 178.938 - 122 K CA 59.704 - 122 K CB 32.252 - 122 K N 118.803 - 123 K HN 7.635 - 123 K C 176.035 - 123 K CA 57.993 - 123 K CB 30.863 - 123 K N 119.958 - 124 L HN 8.476 - 124 L C 179.311 - 124 L CA 58.578 - 124 L CB 39.205 - 124 L N 119.280 - 125 H HN 8.208 - 125 H C 179.596 - 125 H CA 58.077 - 125 H CB 27.852 - 125 H N 117.777 - 126 E HN 8.271 - 126 E C 177.826 - 126 E CA 58.916 - 126 E CB 28.073 - 126 E N 121.613 - 127 R HN 7.502 - 127 R C 175.915 - 127 R CA 54.766 - 127 R CB 29.845 - 127 R N 117.054 - 128 G HN 7.860 - 128 G C 174.096 - 128 G CA 45.990 - 128 G N 109.141 - 129 I HN 7.968 - 129 I C 173.650 - 129 I CA 58.674 - 129 I CB 39.123 - 129 I N 123.480 - 130 P C 176.678 - 130 P CA 63.283 - 130 P CB 31.829 - 131 A HN 8.153 - 131 A C 175.887 - 131 A CA 51.358 - 131 A CB 23.385 - 131 A N 123.435 - 132 Y HN 8.658 - 132 Y C 172.738 - 132 Y CA 56.506 - 132 Y CB 40.859 - 132 Y N 119.092 - 133 I HN 8.670 - 133 I C 175.979 - 133 I CA 60.666 - 133 I CB 38.717 - 133 I N 121.357 - 134 S HN 8.472 - 134 S C 173.602 - 134 S CA 56.304 - 134 S CB 64.275 - 134 S N 122.875 - 135 N HN 8.820 - 135 N C 174.967 - 135 N CA 53.875 - 135 N CB 39.894 - 135 N N 125.116 - 136 S C 173.932 - 136 S CA 58.344 - 136 S CB 64.419 - 137 A HN 8.800 - 137 A C 177.890 - 137 A CA 52.295 - 137 A CB 19.309 - 137 A N 129.066 - 138 G HN 8.155 - 138 G C 172.625 - 138 G CA 44.887 - 138 G N 108.818 - 139 L HN 7.619 - 139 L C 178.940 - 139 L CA 53.749 - 139 L CB 41.665 - 139 L N 118.986 - 143 N C 174.997 - 143 N CA 57.986 - 143 N CB 40.503 - 144 Y HN 7.826 - 144 Y C 176.999 - 144 Y CA 61.427 - 144 Y CB 39.695 - 144 Y N 120.703 - 145 V HN 8.054 - 145 V C 176.507 - 145 V CA 66.618 - 145 V CB 31.903 - 145 V N 116.761 - 146 M HN 8.170 - 146 M C 178.469 - 146 M CA 59.549 - 146 M CB 31.870 - 146 M N 119.132 - 147 Y HN 9.161 - 147 Y C 177.642 - 147 Y CA 63.642 - 147 Y CB 38.915 - 147 Y N 119.418 - 148 L HN 8.149 - 148 L C 180.524 - 148 L CA 58.271 - 148 L CB 42.039 - 148 L N 118.756 - 149 S HN 8.120 - 149 S C 177.159 - 149 S CA 61.921 - 149 S CB 63.209 - 149 S N 116.787 - 150 L HN 7.573 - 150 L C 179.730 - 150 L CA 57.904 - 150 L CB 41.072 - 150 L N 119.676 - 151 H HN 8.929 - 151 H C 177.244 - 151 H CA 58.848 - 151 H CB 28.285 - 151 H N 120.350 - 152 H C 176.845 - 152 H CA 59.840 - 152 H CB 27.915 - 153 S HN 7.700 - 153 S C 176.874 - 153 S CA 61.281 - 153 S CB 63.070 - 153 S N 113.995 - 154 A HN 7.317 - 154 A C 179.115 - 154 A CA 54.592 - 154 A CB 18.923 - 154 A N 120.810 - 155 T HN 7.287 - 155 T C 176.432 - 155 T CA 62.796 - 155 T CB 70.209 - 155 T N 105.751 - 156 K HN 7.932 - 156 K C 177.618 - 156 K CA 54.827 - 156 K CB 33.104 - 156 K N 118.788 - 157 G HN 7.459 - 157 G C 172.588 - 157 G CA 45.769 - 157 G N 107.628 - 158 Y HN 6.710 - 158 Y C 172.771 - 158 Y CA 54.643 - 158 Y CB 38.501 - 158 Y N 114.031 - 159 P C 172.407 - 159 P CA 61.741 - 159 P CB 34.190 - 160 K HN 8.611 - 160 K C 176.807 - 160 K CA 58.862 - 160 K CB 32.475 - 160 K N 125.711 - 161 M HN 7.343 - 161 M C 174.935 - 161 M CA 54.018 - 161 M CB 38.034 - 161 M N 113.899 - 162 S HN 8.410 - 162 S C 173.978 - 162 S CA 55.544 - 162 S CB 63.643 - 162 S N 116.877 - 163 G HN 7.789 - 163 G C 169.362 - 163 G CA 46.267 - 163 G N 112.614 - 164 F HN 8.853 - 164 F C 174.406 - 164 F CA 55.731 - 164 F CB 45.668 - 164 F N 122.224 - 165 I HN 8.653 - 165 I C 173.689 - 165 I CA 59.660 - 165 I CB 41.743 - 165 I N 128.099 - 166 H HN 9.632 - 166 H C 175.655 - 166 H CA 54.805 - 166 H CB 30.803 - 166 H N 123.586 - 167 V HN 9.096 - 167 V C 172.943 - 167 V CA 56.981 - 167 V CB 31.839 - 167 V N 115.608 - 183 V HN 8.297 - 183 V C 174.234 - 183 V CA 60.055 - 183 V CB 32.395 - 183 V N 124.694 - 188 S C 175.454 - 188 S CA 58.105 - 188 S CB 64.568 - 189 Y HN 9.267 - 189 Y C 176.967 - 189 Y CA 62.767 - 189 Y CB 38.063 - 189 Y N 125.241 - 190 E HN 8.492 - 190 E C 178.690 - 190 E CA 59.343 - 190 E CB 27.196 - 190 E N 115.676 - 191 M HN 7.469 - 191 M C 177.302 - 191 M CA 59.321 - 191 M CB 33.277 - 191 M N 119.874 - 193 L HN 7.951 - 193 L C 178.725 - 193 L CA 58.136 - 193 L CB 41.050 - 193 L N 118.974 - 194 E HN 7.875 - 194 E C 177.729 - 194 E CA 58.385 - 194 E CB 27.396 - 194 E N 117.953 - 195 A HN 8.323 - 195 A C 179.074 - 195 A CA 54.802 - 195 A CB 18.699 - 195 A N 120.799 - 196 V HN 7.449 - 196 V C 177.468 - 196 V CA 67.075 - 196 V CB 30.798 - 196 V N 116.881 - 197 K HN 8.001 - 197 K C 178.779 - 197 K CA 61.658 - 197 K CB 31.686 - 197 K N 119.991 - 198 V HN 8.614 - 198 V C 177.370 - 198 V CA 66.271 - 198 V CB 30.682 - 198 V N 120.246 - 199 A HN 7.824 - 199 A C 178.543 - 199 A CA 55.745 - 199 A CB 17.462 - 199 A N 121.221 - 200 I HN 7.873 - 200 I C 176.910 - 200 I CA 66.364 - 200 I CB 38.031 - 200 I N 116.011 - 201 E HN 8.252 - 201 E C 179.056 - 201 E CA 59.480 - 201 E CB 27.682 - 201 E N 118.295 - 202 V HN 8.530 - 202 V C 178.231 - 202 V CA 65.785 - 202 V CB 31.324 - 202 V N 119.568 - 203 A HN 7.884 - 203 A C 178.483 - 203 A CA 56.294 - 203 A CB 18.201 - 203 A N 122.713 - 204 L HN 8.378 - 204 L C 179.562 - 204 L CA 58.057 - 204 L CB 41.760 - 204 L N 116.586 - -S2 -1 0.890668248057 M -2 0.898830481965 K -3 0.913117483668 V -4 0.920285034658 L -5 0.916877173029 V -6 0.902849867546 T -7 0.877472980195 G -10 0.675342915005 P -11 0.643520805983 F -12 0.670635472415 G -13 0.699694010641 G -14 0.743178823034 E -15 0.721924802662 K -16 0.739590459761 I -17 0.753063780411 N -18 0.812511310145 P -19 0.863893172301 T -20 0.891430270845 E -21 0.90147057113 R -22 0.900725620014 I -23 0.908512560863 A -24 0.908941766674 K -25 0.911661321349 D -26 0.897079331033 L -27 0.884593815319 D -28 0.8431392541 G -29 0.81450374461 I -33 0.643758481055 D -34 0.730750388244 A -35 0.788565781588 Q -36 0.823793999464 V -37 0.860164908788 F -38 0.87666681095 G -39 0.880925678928 R -40 0.849097061025 V -41 0.841067079272 L -42 0.845332788977 P -43 0.871544288728 V -44 0.889275960059 V -45 0.894772159915 F -46 0.897684583334 G -47 0.893711997829 K -48 0.90171936734 A -49 0.909623783445 K -50 0.919386027493 E -51 0.917777058154 V -52 0.911559116712 L -53 0.911038962513 E -54 0.909527603728 K -55 0.909383862837 T -56 0.894895673312 L -57 0.874245350536 E -58 0.858474728659 E -59 0.848044819631 I -60 0.862664494684 K -61 0.879410526509 P -62 0.907111137654 D -63 0.915215598471 I -64 0.913651597976 A -65 0.896499091115 I -66 0.876770338242 H -71 0.906436224182 P -72 0.744865691829 G -73 0.71036113825 R -74 0.706663627013 S -75 0.82871829168 A -76 0.846283182783 I -77 0.83611390232 S -78 0.824015614574 I -79 0.837259607476 E -80 0.866554804087 R -81 0.885135163802 I -82 0.888632924188 A -83 0.889690306381 V -92 0.314918318063 D -93 0.347698768647 N -94 0.390472505712 E -95 0.399423954825 G -96 0.380033958441 K -103 0.886697318722 I -104 0.828529160031 V -105 0.771994493006 P -106 0.718896028603 G -107 0.735070769011 A -108 0.77491732279 P -109 0.850232867289 T -110 0.863942643604 A -111 0.842410955692 Y -112 0.803464684559 F -113 0.783468249629 S -114 0.798703030471 T -115 0.83477738644 L -116 0.879531149138 P -117 0.906578572437 I -118 0.917288133 K -119 0.913050507779 K -120 0.906343945472 I -121 0.898443509843 M -122 0.896318639719 K -123 0.898137486557 K -124 0.906380494912 L -125 0.907350669907 H -126 0.878316634507 E -127 0.815822061206 R -128 0.675918083563 G -129 0.640647700219 I -130 0.661164445707 P -131 0.780063390581 A -132 0.83301476682 Y -133 0.793078592299 I -134 0.744671371483 S -135 0.654311478008 N -136 0.613894914826 S -137 0.620340871837 A -138 0.69518025115 G -139 0.789300793466 L -143 0.885296687393 N -144 0.885209036922 Y -145 0.893314465301 V -146 0.908040675206 M -147 0.916683650753 Y -148 0.914048888846 L -149 0.909785083513 S -150 0.911256129851 L -151 0.91665445725 H -152 0.916884830358 H -153 0.901771060261 S -154 0.871822329163 A -155 0.83117933439 T -156 0.810680873371 K -157 0.824753076553 G -158 0.858157472359 Y -159 0.891449129027 P -160 0.887713462508 K -161 0.892592034174 M -162 0.891191281812 S -163 0.9066562523 G -164 0.904116369024 F -165 0.897480896837 I -166 0.885983564031 H -167 0.886008845187 V -183 0.621801030038 V -188 0.82043391902 S -189 0.877816411472 Y -190 0.900003644283 E -191 0.897434730411 M -193 0.883579057202 L -194 0.886825169597 E -195 0.893654326758 A -196 0.907808387793 V -197 0.915345995214 K -198 0.911518046327 V -199 0.90849274743 A -200 0.90783091988 I -201 0.911966741852 E -202 0.905215890777 V -203 0.897146411166 A -204 0.890250410609 L - -pH -4.60 diff --git a/train_model/shifts/10053.tab b/train_model/shifts/10053.tab deleted file mode 100644 index aad2f98..0000000 --- a/train_model/shifts/10053.tab +++ /dev/null @@ -1,2662 +0,0 @@ -REMARK 4 P C 176.436 26.280 14.022 -REMARK 4 P CA 62.740 26.280 14.022 -REMARK 4 P CB 31.810 26.280 14.022 -REMARK 5 A HN 8.300 31.097 14.022 -REMARK 5 A C 179.286 31.097 14.022 -REMARK 5 A CA 53.460 31.097 14.022 -REMARK 5 A CB 17.780 31.097 14.022 -REMARK 5 A N 124.678 31.097 14.022 -REMARK 6 G HN 8.560 32.750 14.022 -REMARK 6 G C 174.646 32.750 14.022 -REMARK 6 G CA 45.320 32.750 14.022 -REMARK 6 G N 110.258 32.750 14.022 -REMARK 7 V HN 7.160 29.137 14.022 -REMARK 7 V C 175.476 29.137 14.022 -REMARK 7 V CA 62.790 29.137 14.022 -REMARK 7 V CB 32.100 29.137 14.022 -REMARK 7 V N 121.998 29.137 14.022 -REMARK 8 Q HN 8.770 24.417 14.022 -REMARK 8 Q C 175.256 24.417 14.022 -REMARK 8 Q CA 54.290 24.417 14.022 -REMARK 8 Q CB 29.240 24.417 14.022 -REMARK 8 Q N 127.628 24.417 14.022 -REMARK 126 A HN 7.260 25.543 14.022 -REMARK 126 A C 177.856 25.543 14.022 -REMARK 126 A CA 52.290 25.543 14.022 -REMARK 126 A CB 19.260 25.543 14.022 -REMARK 126 A N 118.098 25.543 14.022 -REMARK 127 G HN 7.830 28.573 14.022 -REMARK 127 G C 174.846 28.573 14.022 -REMARK 127 G CA 45.630 28.573 14.022 -REMARK 127 G N 107.668 28.573 14.022 -REMARK 128 K HN 8.350 30.670 14.022 -REMARK 128 K C 176.556 30.670 14.022 -REMARK 128 K CA 57.010 30.670 14.022 -REMARK 128 K CB 33.390 30.670 14.022 -REMARK 128 K N 119.318 30.670 14.022 -REMARK 129 K HN 6.940 25.127 14.022 -REMARK 129 K C 172.696 25.127 14.022 -REMARK 129 K CA 53.400 25.127 14.022 -REMARK 129 K CB 35.980 25.127 14.022 -REMARK 129 K N 117.988 25.127 14.022 -REMARK 173 E HN 8.420 22.730 14.022 -REMARK 173 E C 178.246 22.730 14.022 -REMARK 173 E CA 59.150 22.730 14.022 -REMARK 173 E CB 28.750 22.730 14.022 -REMARK 173 E N 118.668 22.730 14.022 -REMARK 174 K HN 7.050 22.640 14.022 -REMARK 174 K C 178.386 22.640 14.022 -REMARK 174 K CA 58.850 22.640 14.022 -REMARK 174 K CB 32.750 22.640 14.022 -REMARK 174 K N 118.268 22.640 14.022 -REMARK 177 D HN 8.990 23.027 14.022 -REMARK 177 D C 177.736 23.027 14.022 -REMARK 177 D CA 56.520 23.027 14.022 -REMARK 177 D CB 39.970 23.027 14.022 -REMARK 177 D N 125.108 23.027 14.022 -REMARK 249 P C 178.086 23.017 14.022 -REMARK 249 P CA 62.370 23.017 14.022 -REMARK 249 P CB 32.140 23.017 14.022 -REMARK 250 I HN 8.620 25.343 14.022 -REMARK 250 I C 176.926 25.343 14.022 -REMARK 250 I CA 64.860 25.343 14.022 -REMARK 250 I CB 37.550 25.343 14.022 -REMARK 250 I N 124.648 25.343 14.022 -REMARK 251 E HN 9.180 28.303 14.022 -REMARK 251 E C 179.376 28.303 14.022 -REMARK 251 E CA 59.700 28.303 14.022 -REMARK 251 E CB 27.940 28.303 14.022 -REMARK 251 E N 120.258 28.303 14.022 -REMARK 252 L HN 6.920 26.823 14.022 -REMARK 252 L C 177.346 26.823 14.022 -REMARK 252 L CA 56.420 26.823 14.022 -REMARK 252 L CB 41.920 26.823 14.022 -REMARK 252 L N 119.358 26.823 14.022 -REMARK 253 F HN 8.080 25.397 14.022 -REMARK 253 F C 176.296 25.397 14.022 -REMARK 253 F CA 62.010 25.397 14.022 -REMARK 253 F CB 39.060 25.397 14.022 -REMARK 253 F N 121.098 25.397 14.022 -REMARK 254 Q HN 8.270 28.107 14.022 -REMARK 254 Q C 178.916 28.107 14.022 -REMARK 254 Q CA 58.460 28.107 14.022 -REMARK 254 Q CB 27.320 28.107 14.022 -REMARK 254 Q N 115.228 28.107 14.022 -REMARK 255 K HN 7.160 26.867 14.022 -REMARK 255 K C 179.046 26.867 14.022 -REMARK 255 K CA 59.050 26.867 14.022 -REMARK 255 K CB 32.440 26.867 14.022 -REMARK 255 K N 119.608 26.867 14.022 -REMARK 257 K HN 7.940 27.110 14.022 -REMARK 257 K C 177.316 27.110 14.022 -REMARK 257 K CA 58.670 27.110 14.022 -REMARK 257 K CB 30.660 27.110 14.022 -REMARK 257 K N 118.328 27.110 14.022 -REMARK 258 K HN 6.720 32.160 14.022 -REMARK 258 K C 177.796 32.160 14.022 -REMARK 258 K CA 57.530 32.160 14.022 -REMARK 258 K CB 32.360 32.160 14.022 -REMARK 258 K N 115.508 32.160 14.022 -REMARK 259 E HN 7.550 28.550 14.022 -REMARK 259 E C 177.256 28.550 14.022 -REMARK 259 E CA 59.090 28.550 14.022 -REMARK 259 E CB 31.910 28.550 14.022 -REMARK 259 E N 119.378 28.550 14.022 -REMARK 260 I HN 8.470 22.477 14.022 -REMARK 260 I C 174.066 22.477 14.022 -REMARK 260 I CA 58.940 22.477 14.022 -REMARK 260 I CB 38.430 22.477 14.022 -REMARK 260 I N 114.128 22.477 14.022 -REMARK 261 P C 179.496 23.373 14.022 -REMARK 261 P CA 65.460 23.373 14.022 -REMARK 261 P CB 30.530 23.373 14.022 -REMARK 262 N HN 8.630 25.697 14.022 -REMARK 262 N C 176.446 25.697 14.022 -REMARK 262 N CA 54.820 25.697 14.022 -REMARK 262 N CB 37.670 25.697 14.022 -REMARK 262 N N 113.348 25.697 14.022 -REMARK 300 D HN 8.100 25.507 14.022 -REMARK 300 D C 178.846 25.507 14.022 -REMARK 300 D CA 57.930 25.507 14.022 -REMARK 300 D CB 41.060 25.507 14.022 -REMARK 300 D N 119.728 25.507 14.022 -REMARK 301 I HN 7.320 25.987 14.022 -REMARK 301 I C 179.106 25.987 14.022 -REMARK 301 I CA 64.830 25.987 14.022 -REMARK 301 I CB 37.360 25.987 14.022 -REMARK 301 I N 119.538 25.987 14.022 -REMARK 302 I HN 7.150 26.267 14.022 -REMARK 302 I C 176.986 26.267 14.022 -REMARK 302 I CA 62.800 26.267 14.022 -REMARK 302 I CB 35.100 26.267 14.022 -REMARK 302 I N 117.818 26.267 14.022 -REMARK 303 V HN 8.340 29.930 14.022 -REMARK 303 V C 178.056 29.930 14.022 -REMARK 303 V CA 65.640 29.930 14.022 -REMARK 303 V CB 31.100 29.930 14.022 -REMARK 303 V N 112.398 29.930 14.022 -REMARK 304 N HN 8.080 35.093 14.022 -REMARK 304 N C 175.266 35.093 14.022 -REMARK 304 N CA 54.790 35.093 14.022 -REMARK 304 N CB 39.380 35.093 14.022 -REMARK 304 N N 116.678 35.093 14.022 -REMARK 305 K HN 7.530 38.853 14.022 -REMARK 305 K C 177.206 38.853 14.022 -REMARK 305 K CA 57.050 38.853 14.022 -REMARK 305 K CB 32.540 38.853 14.022 -REMARK 305 K N 117.748 38.853 14.022 -REMARK 306 V HN 7.730 37.637 14.022 -REMARK 306 V C 176.306 37.637 14.022 -REMARK 306 V CA 65.250 37.637 14.022 -REMARK 306 V CB 30.900 37.637 14.022 -REMARK 306 V N 120.678 37.637 14.022 -REMARK 307 K HN 7.780 34.300 14.022 -REMARK 307 K C 175.076 34.300 14.022 -REMARK 307 K CA 57.240 34.300 14.022 -REMARK 307 K CB 33.110 34.300 14.022 -REMARK 307 K N 119.468 34.300 14.022 -REMARK 308 N HN 7.220 33.683 14.022 -REMARK 308 N C 173.816 33.683 14.022 -REMARK 308 N CA 53.230 33.683 14.022 -REMARK 308 N CB 37.210 33.683 14.022 -REMARK 308 N N 114.828 33.683 14.022 -REMARK 309 Q HN 8.780 31.080 14.022 -REMARK 309 Q C 174.616 31.080 14.022 -REMARK 309 Q CA 54.250 31.080 14.022 -REMARK 309 Q CB 31.200 31.080 14.022 -REMARK 309 Q N 118.738 31.080 14.022 -REMARK 310 G HN 8.220 28.180 14.022 -REMARK 310 G C 174.196 28.180 14.022 -REMARK 310 G CA 45.420 28.180 14.022 -REMARK 310 G N 108.048 28.180 14.022 -REMARK 311 D HN 7.770 23.550 14.022 -REMARK 311 D C 174.446 23.550 14.022 -REMARK 311 D CA 55.180 23.550 14.022 -REMARK 311 D CB 42.070 23.550 14.022 -REMARK 311 D N 117.038 23.550 14.022 -REMARK 334 K HN 7.090 24.307 14.022 -REMARK 334 K C 178.056 24.307 14.022 -REMARK 334 K CA 56.290 24.307 14.022 -REMARK 334 K CB 31.870 24.307 14.022 -REMARK 334 K N 117.468 24.307 14.022 -REMARK 335 W HN 6.560 24.910 14.022 -REMARK 335 W C 175.976 24.910 14.022 -REMARK 335 W CA 54.370 24.910 14.022 -REMARK 335 W CB 31.510 24.910 14.022 -REMARK 335 W N 119.238 24.910 14.022 -REMARK 336 S HN 8.380 23.433 14.022 -REMARK 336 S C 175.926 23.433 14.022 -REMARK 336 S CA 57.580 23.433 14.022 -REMARK 336 S CB 64.630 23.433 14.022 -REMARK 336 S N 115.918 23.433 14.022 -REMARK 337 Q HN 9.230 22.820 14.022 -REMARK 337 Q C 177.796 22.820 14.022 -REMARK 337 Q CA 58.130 22.820 14.022 -REMARK 337 Q CB 26.700 22.820 14.022 -REMARK 337 Q N 123.858 22.820 14.022 -REMARK 338 Q HN 8.400 23.633 14.022 -REMARK 338 Q C 178.186 23.633 14.022 -REMARK 338 Q CA 59.710 23.633 14.022 -REMARK 338 Q CB 27.430 23.633 14.022 -REMARK 338 Q N 119.078 23.633 14.022 -REMARK 342 E HN 8.110 23.770 14.022 -REMARK 342 E C 180.256 23.770 14.022 -REMARK 342 E CA 59.450 23.770 14.022 -REMARK 342 E CB 29.170 23.770 14.022 -REMARK 342 E N 121.758 23.770 14.022 -REMARK 345 K HN 8.370 22.443 14.022 -REMARK 345 K C 180.026 22.443 14.022 -REMARK 345 K CA 60.450 22.443 14.022 -REMARK 345 K CB 32.120 22.443 14.022 -REMARK 345 K N 117.828 22.443 14.022 -REMARK 346 K HN 7.540 24.810 14.022 -REMARK 346 K C 179.306 24.810 14.022 -REMARK 346 K CA 59.750 24.810 14.022 -REMARK 346 K CB 31.900 24.810 14.022 -REMARK 346 K N 121.868 24.810 14.022 -REMARK 347 L HN 7.960 25.033 14.022 -REMARK 347 L C 179.136 25.033 14.022 -REMARK 347 L CA 57.920 25.033 14.022 -REMARK 347 L CB 41.860 25.033 14.022 -REMARK 347 L N 122.048 25.033 14.022 -REMARK 348 L HN 8.010 28.067 14.022 -REMARK 348 L C 179.276 28.067 14.022 -REMARK 348 L CA 57.750 28.067 14.022 -REMARK 348 L CB 40.890 28.067 14.022 -REMARK 348 L N 117.758 28.067 14.022 -REMARK 349 A HN 7.860 32.383 14.022 -REMARK 349 A C 177.646 32.383 14.022 -REMARK 349 A CA 54.820 32.383 14.022 -REMARK 349 A CB 17.280 32.383 14.022 -REMARK 349 A N 121.348 32.383 14.022 -REMARK 350 E HN 8.240 37.413 14.022 -REMARK 350 E C 178.206 37.413 14.022 -REMARK 350 E CA 59.210 37.413 14.022 -REMARK 350 E CB 28.840 37.413 14.022 -REMARK 350 E N 122.678 37.413 14.022 -REMARK 351 A HN 7.500 39.207 14.022 -REMARK 351 A C 176.376 39.207 14.022 -REMARK 351 A CA 52.350 39.207 14.022 -REMARK 351 A CB 18.650 39.207 14.022 -REMARK 351 A N 119.648 39.207 14.022 -REMARK 352 G HN 7.500 39.770 14.022 -REMARK 352 G C 173.986 39.770 14.022 -REMARK 352 G CA 44.780 39.770 14.022 -REMARK 352 G N 105.428 39.770 14.022 -REMARK 353 F HN 7.940 40.700 14.022 -REMARK 353 F C 175.686 40.700 14.022 -REMARK 353 F CA 58.280 40.700 14.022 -REMARK 353 F CB 39.060 40.700 14.022 -REMARK 353 F N 122.508 40.700 14.022 -REMARK 354 T HN 7.690 45.977 14.022 -REMARK 354 T C 175.326 45.977 14.022 -REMARK 354 T CA 59.900 45.977 14.022 -REMARK 354 T CB 72.460 45.977 14.022 -REMARK 354 T N 114.398 45.977 14.022 -REMARK 355 A HN 8.600 47.760 14.022 -REMARK 355 A C 179.086 47.760 14.022 -REMARK 355 A CA 55.030 47.760 14.022 -REMARK 355 A CB 17.750 47.760 14.022 -REMARK 355 A N 122.028 47.760 14.022 -REMARK 356 D HN 7.860 50.290 14.022 -REMARK 356 D C 175.756 50.290 14.022 -REMARK 356 D CA 54.870 50.290 14.022 -REMARK 356 D CB 41.080 50.290 14.022 -REMARK 356 D N 113.388 50.290 14.022 -REMARK 357 K HN 7.270 42.713 14.022 -REMARK 357 K C 172.216 42.713 14.022 -REMARK 357 K CA 54.950 42.713 14.022 -REMARK 357 K CB 31.940 42.713 14.022 -REMARK 357 K N 122.978 42.713 14.022 -REMARK 358 P C 178.626 30.920 14.022 -REMARK 358 P CA 62.980 30.920 14.022 -REMARK 358 P CB 32.480 30.920 14.022 -REMARK 359 L HN 8.290 23.440 14.022 -REMARK 359 L C 174.646 23.440 14.022 -REMARK 359 L CA 55.530 23.440 14.022 -REMARK 359 L CB 40.310 23.440 14.022 -REMARK 359 L N 125.188 23.440 14.022 -REMARK 384 K HN 8.130 26.143 14.022 -REMARK 384 K C 178.606 26.143 14.022 -REMARK 384 K CA 59.220 26.143 14.022 -REMARK 384 K CB 32.150 26.143 14.022 -REMARK 384 K N 120.998 26.143 14.022 -REMARK 385 N HN 8.890 26.323 14.022 -REMARK 385 N C 176.416 26.323 14.022 -REMARK 385 N CA 54.820 26.323 14.022 -REMARK 385 N CB 37.960 26.323 14.022 -REMARK 385 N N 116.498 26.323 14.022 -REMARK 386 L HN 7.980 24.567 14.022 -REMARK 386 L C 176.646 24.567 14.022 -REMARK 386 L CA 53.570 24.567 14.022 -REMARK 386 L CB 46.070 24.567 14.022 -REMARK 386 L N 116.568 24.567 14.022 -REMARK 387 G HN 7.880 23.690 14.022 -REMARK 387 G C 175.416 23.690 14.022 -REMARK 387 G CA 46.380 23.690 14.022 -REMARK 387 G N 109.508 23.690 14.022 -REMARK 408 T HN 7.840 23.207 14.022 -REMARK 408 T C 173.326 23.207 14.022 -REMARK 408 T CA 59.510 23.207 14.022 -REMARK 408 T CB 66.400 23.207 14.022 -REMARK 408 T N 113.738 23.207 14.022 -REMARK 454 L HN 7.230 25.880 14.022 -REMARK 454 L C 176.596 25.880 14.022 -REMARK 454 L CA 56.040 25.880 14.022 -REMARK 454 L CB 40.710 25.880 14.022 -REMARK 454 L N 119.448 25.880 14.022 -REMARK 455 K HN 7.150 32.110 14.022 -REMARK 455 K C 177.386 32.110 14.022 -REMARK 455 K CA 55.600 32.110 14.022 -REMARK 455 K CB 33.790 32.110 14.022 -REMARK 455 K N 113.478 32.110 14.022 -REMARK 456 V HN 6.930 32.143 14.022 -REMARK 456 V C 175.906 32.143 14.022 -REMARK 456 V CA 61.360 32.143 14.022 -REMARK 456 V CB 32.430 32.143 14.022 -REMARK 456 V N 115.588 32.143 14.022 -REMARK 457 A HN 8.540 32.040 14.022 -REMARK 457 A C 178.136 32.040 14.022 -REMARK 457 A CA 54.100 32.040 14.022 -REMARK 457 A CB 19.490 32.040 14.022 -REMARK 457 A N 126.418 32.040 14.022 -REMARK 458 D HN 7.600 35.130 14.022 -REMARK 458 D C 176.336 35.130 14.022 -REMARK 458 D CA 53.560 35.130 14.022 -REMARK 458 D CB 43.850 35.130 14.022 -REMARK 458 D N 117.128 35.130 14.022 -REMARK 459 D HN 9.010 34.337 14.022 -REMARK 459 D C 178.696 34.337 14.022 -REMARK 459 D CA 57.620 34.337 14.022 -REMARK 459 D CB 40.780 34.337 14.022 -REMARK 459 D N 125.108 34.337 14.022 -REMARK 460 T HN 8.440 29.097 14.022 -REMARK 460 T C 177.456 29.097 14.022 -REMARK 460 T CA 66.580 29.097 14.022 -REMARK 460 T CB 68.150 29.097 14.022 -REMARK 460 T N 119.718 29.097 14.022 -REMARK 461 Q HN 8.210 25.323 14.022 -REMARK 461 Q C 179.346 25.323 14.022 -REMARK 461 Q CA 58.710 25.323 14.022 -REMARK 461 Q CB 30.150 25.323 14.022 -REMARK 461 Q N 123.538 25.323 14.022 -REMARK 499 T HN 7.710 22.953 14.022 -REMARK 499 T C 175.776 22.953 14.022 -REMARK 499 T CA 61.500 22.953 14.022 -REMARK 499 T CB 70.040 22.953 14.022 -REMARK 499 T N 118.278 22.953 14.022 - -DATA SEQUENCE ADVPAGVQLA DKQTLVRNNG SEVQSLDPHK IEGVPESNVS RDLFEGLLIS -DATA SEQUENCE DVEGHPSPGV AEKWENKDFK VWTFHLRENA KWSDGTPVTA HDFVYSWQRL -DATA SEQUENCE ADPNTASPYA SYLQYGHIAN IDDIIAGKKP ATDLGVKALD DHTFEVTLSE -DATA SEQUENCE PVPYFYKLLV HPSVSPVPKS AVEKFGDKWT QPANIVTNGA YKLKNWVVNE -DATA SEQUENCE RIVLERNPQY WDNAKTVINQ VTYLPISSEV TDVNRYRSGE IDMTYNNMPI -DATA SEQUENCE ELFQKLKKEI PNEVRVDPYL cTYYYEINNQ KAPFNDVRVR TALKLALDRD -DATA SEQUENCE IIVNKVKNQG DLPAYSYTPP YTDGAKLVEP EWFKWSQQKR NEEAKKLLAE -DATA SEQUENCE AGFTADKPLT FDLLYNTSDL HKKLAIAVAS IWKKNLGVNV NLENQEWKTF -DATA SEQUENCE LDTRHQGTFD VARAGWcANY NEPTSFLNTM LSDSSNNTAH YKSPAFDKLI -DATA SEQUENCE ADTLKVADDT QRSELYAKAE QQLDKDSAIV PVYYYVNARL VKPWVGGYTG -DATA SEQUENCE KDPLDNIYVK NLYIIKH -DATA SEQUENCE KDPLDNIYVK NLYIIKH - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 A C 172.586 - 1 A CA 52.210 - 1 A CB 19.610 - 2 D HN 8.710 - 2 D C 174.056 - 2 D CA 52.730 - 2 D CB 41.260 - 2 D N 123.678 - 3 V HN 8.510 - 3 V C 174.836 - 3 V CA 60.430 - 3 V CB 32.030 - 3 V N 127.698 - 9 L HN 8.660 - 9 L C 177.946 - 9 L CA 54.030 - 9 L CB 42.400 - 9 L N 125.948 - 10 A HN 7.880 - 10 A C 177.806 - 10 A CA 51.630 - 10 A CB 19.370 - 10 A N 124.308 - 11 D HN 8.590 - 11 D C 176.106 - 11 D CA 56.610 - 11 D CB 40.390 - 11 D N 122.338 - 12 K HN 7.500 - 12 K C 175.736 - 12 K CA 55.160 - 12 K CB 32.570 - 12 K N 119.038 - 13 Q HN 8.800 - 13 Q C 174.816 - 13 Q CA 52.880 - 13 Q CB 27.880 - 13 Q N 128.818 - 14 T HN 6.970 - 14 T C 171.586 - 14 T CA 59.280 - 14 T CB 71.410 - 14 T N 113.478 - 15 L HN 7.850 - 15 L C 175.266 - 15 L CA 53.300 - 15 L CB 48.130 - 15 L N 122.078 - 16 V HN 9.990 - 16 V C 175.636 - 16 V CA 62.100 - 16 V CB 33.590 - 16 V N 131.178 - 17 R HN 9.170 - 17 R C 176.116 - 17 R CA 53.840 - 17 R CB 33.200 - 17 R N 126.418 - 18 N HN 8.440 - 18 N C 176.016 - 18 N CA 54.240 - 18 N CB 40.310 - 18 N N 119.278 - 19 N HN 9.470 - 19 N C 175.386 - 19 N CA 51.430 - 19 N CB 42.730 - 19 N N 128.078 - 20 G HN 6.260 - 20 G C 173.716 - 20 G CA 46.020 - 20 G N 103.798 - 21 S HN 7.400 - 21 S C 172.456 - 21 S CA 57.160 - 21 S CB 64.700 - 21 S N 112.858 - 22 E HN 8.230 - 22 E C 177.446 - 22 E CA 56.080 - 22 E CB 30.090 - 22 E N 123.598 - 23 V HN 8.070 - 23 V C 175.316 - 23 V CA 62.270 - 23 V CB 32.760 - 23 V N 126.888 - 24 Q HN 9.220 - 24 Q C 176.926 - 24 Q CA 56.680 - 24 Q CB 29.290 - 24 Q N 122.888 - 25 S HN 7.720 - 25 S C 172.586 - 25 S CA 56.680 - 25 S CB 64.240 - 25 S N 112.498 - 26 L HN 8.090 - 26 L C 175.866 - 26 L CA 53.520 - 26 L CB 42.390 - 26 L N 123.248 - 27 D HN 8.330 - 27 D C 174.936 - 27 D CA 50.640 - 27 D CB 42.040 - 27 D N 123.678 - 30 K C 177.596 - 30 K CA 53.480 - 31 I HN 6.910 - 31 I C 174.596 - 31 I CA 62.350 - 31 I CB 40.600 - 31 I N 115.638 - 32 E HN 8.510 - 32 E C 176.326 - 32 E CA 56.980 - 32 E CB 32.400 - 32 E N 116.508 - 33 G HN 7.850 - 33 G C 174.896 - 33 G CA 43.860 - 33 G N 110.138 - 34 V HN 8.770 - 34 V C 174.926 - 34 V CA 68.220 - 34 V CB 29.940 - 34 V N 122.488 - 35 P C 181.096 - 35 P CA 66.470 - 35 P CB 31.380 - 36 E HN 8.300 - 36 E C 180.226 - 36 E CA 59.670 - 36 E CB 28.950 - 36 E N 115.408 - 37 S HN 8.040 - 37 S C 174.546 - 37 S CA 62.760 - 37 S N 120.238 - 38 N HN 8.260 - 38 N C 176.806 - 38 N CA 54.560 - 38 N CB 37.160 - 38 N N 120.058 - 39 V HN 6.250 - 39 V C 177.636 - 39 V CA 64.940 - 39 V CB 31.530 - 39 V N 115.618 - 40 S HN 7.490 - 40 S C 177.826 - 40 S CA 62.470 - 40 S CB 64.570 - 40 S N 113.818 - 41 R HN 7.500 - 41 R C 177.946 - 41 R CA 58.590 - 41 R CB 29.920 - 41 R N 114.808 - 42 D HN 6.890 - 42 D C 175.756 - 42 D CA 57.030 - 42 D CB 42.110 - 42 D N 119.078 - 43 L HN 7.010 - 43 L C 177.216 - 43 L CA 55.940 - 43 L CB 46.650 - 43 L N 117.448 - 44 F HN 9.130 - 44 F C 174.666 - 44 F CA 57.110 - 44 F CB 42.780 - 44 F N 118.088 - 45 E HN 9.170 - 45 E C 174.426 - 45 E CA 56.300 - 45 E CB 35.310 - 45 E N 125.438 - 46 G HN 8.800 - 46 G C 173.636 - 46 G CA 42.840 - 46 G N 115.248 - 47 L HN 9.700 - 47 L C 176.566 - 47 L CA 58.120 - 47 L CB 41.540 - 47 L N 121.078 - 48 L HN 6.690 - 48 L C 174.276 - 48 L CA 55.010 - 48 L CB 47.080 - 48 L N 114.328 - 49 I HN 8.690 - 49 I C 175.376 - 49 I CA 59.960 - 49 I CB 42.510 - 49 I N 113.208 - 50 S HN 8.140 - 50 S C 174.106 - 50 S CA 58.420 - 50 S CB 64.200 - 50 S N 118.208 - 51 D HN 8.640 - 51 D C 179.686 - 51 D CA 52.380 - 51 D CB 40.810 - 51 D N 123.528 - 52 V HN 7.820 - 52 V C 177.206 - 52 V CA 64.490 - 52 V CB 31.530 - 52 V N 110.618 - 53 E HN 8.230 - 53 E C 175.006 - 53 E CA 55.290 - 53 E CB 29.650 - 53 E N 121.708 - 54 G HN 7.970 - 54 G C 174.726 - 54 G CA 44.910 - 54 G N 106.808 - 55 H HN 8.700 - 55 H C 173.436 - 55 H CA 52.650 - 55 H CB 27.920 - 55 H N 122.438 - 56 P C 176.466 - 56 P CA 63.760 - 56 P CB 31.810 - 57 S HN 9.520 - 57 S CA 56.810 - 57 S CB 65.940 - 57 S N 122.678 - 58 P C 175.476 - 58 P CA 66.530 - 58 P CB 33.590 - 59 G HN 7.850 - 59 G C 173.276 - 59 G CA 44.070 - 59 G N 115.138 - 60 V HN 8.930 - 60 V C 176.466 - 60 V CA 66.750 - 60 V CB 32.580 - 60 V N 128.528 - 61 A HN 8.830 - 61 A C 174.546 - 61 A CA 51.620 - 61 A CB 20.140 - 61 A N 119.278 - 62 E HN 8.510 - 62 E C 176.376 - 62 E CA 56.440 - 62 E CB 31.100 - 62 E N 119.648 - 63 K HN 7.750 - 63 K C 174.116 - 63 K CA 55.410 - 63 K CB 35.600 - 63 K N 115.578 - 64 W HN 7.810 - 64 W C 173.696 - 64 W CA 56.090 - 64 W CB 32.010 - 64 W N 120.748 - 65 E HN 8.350 - 65 E C 174.016 - 65 E CA 54.830 - 65 E CB 32.470 - 65 E N 115.908 - 66 N HN 8.370 - 66 N C 172.566 - 66 N CA 52.140 - 66 N CB 42.830 - 66 N N 115.128 - 67 K HN 8.260 - 67 K C 176.676 - 67 K CA 54.740 - 67 K CB 33.710 - 67 K N 121.018 - 68 D HN 9.040 - 68 D C 173.876 - 68 D CA 55.750 - 68 D CB 39.640 - 68 D N 126.678 - 69 F HN 8.070 - 69 F C 175.596 - 69 F CA 58.440 - 69 F CB 37.080 - 69 F N 109.478 - 70 K HN 8.310 - 70 K C 174.406 - 70 K CA 57.740 - 70 K CB 35.970 - 70 K N 121.258 - 71 V HN 7.180 - 71 V C 176.706 - 71 V CA 61.710 - 71 V CB 34.080 - 71 V N 119.048 - 72 W HN 9.830 - 72 W C 173.986 - 72 W CA 56.080 - 72 W CB 31.750 - 72 W N 132.758 - 73 T HN 8.710 - 73 T C 172.496 - 73 T CA 62.560 - 73 T CB 69.550 - 73 T N 121.428 - 74 F HN 9.500 - 74 F C 174.146 - 74 F CA 57.190 - 74 F CB 41.410 - 74 F N 123.828 - 75 H HN 8.950 - 75 H C 174.096 - 75 H CA 54.650 - 75 H CB 28.100 - 75 H N 124.278 - 76 L HN 9.250 - 76 L C 176.946 - 76 L CA 55.070 - 76 L CB 41.170 - 76 L N 126.688 - 77 R HN 8.570 - 77 R C 178.136 - 77 R CA 55.830 - 77 R CB 30.100 - 77 R N 122.748 - 78 E HN 8.940 - 78 E C 176.756 - 78 E CA 58.830 - 78 E CB 29.110 - 78 E N 123.968 - 79 N HN 8.210 - 79 N C 174.836 - 79 N CA 52.000 - 79 N CB 36.870 - 79 N N 113.388 - 80 A HN 6.970 - 80 A C 176.906 - 80 A CA 53.560 - 80 A CB 18.560 - 80 A N 122.428 - 81 K HN 8.410 - 81 K C 176.836 - 81 K CA 56.520 - 81 K CB 38.800 - 81 K N 126.948 - 82 W HN 9.310 - 82 W C 179.826 - 82 W CA 56.530 - 82 W CB 31.660 - 82 W N 121.898 - 83 S C 175.066 - 83 S CA 61.280 - 83 S CB 61.980 - 84 D HN 7.600 - 84 D C 177.456 - 84 D CA 53.270 - 84 D CB 40.280 - 84 D N 121.238 - 85 G HN 8.730 - 85 G C 174.306 - 85 G CA 44.470 - 85 G N 109.648 - 86 T HN 8.040 - 86 T C 172.366 - 86 T CA 60.870 - 86 T CB 69.220 - 86 T N 116.498 - 87 P C 177.356 - 87 P CA 63.900 - 87 P CB 32.080 - 88 V HN 7.860 - 88 V C 176.576 - 88 V CA 61.700 - 88 V CB 31.120 - 88 V N 124.138 - 89 T HN 9.130 - 89 T C 177.076 - 89 T CA 59.570 - 89 T CB 74.280 - 89 T N 116.698 - 90 A HN 8.760 - 90 A C 179.076 - 90 A CA 54.750 - 90 A CB 19.240 - 90 A N 121.668 - 91 H HN 7.340 - 91 H C 178.656 - 91 H CA 57.930 - 91 H CB 28.690 - 91 H N 115.638 - 92 D HN 7.670 - 92 D C 180.106 - 92 D CA 58.330 - 92 D CB 41.600 - 92 D N 120.068 - 93 F HN 6.900 - 93 F C 175.756 - 93 F CA 63.790 - 93 F CB 37.550 - 93 F N 121.318 - 94 V HN 7.770 - 94 V C 176.416 - 94 V CA 67.210 - 94 V CB 32.650 - 94 V N 121.148 - 95 Y HN 7.720 - 95 Y C 178.186 - 95 Y CA 60.950 - 95 Y CB 39.180 - 95 Y N 116.828 - 97 W C 178.176 - 97 W CA 59.470 - 97 W CB 27.970 - 98 Q HN 7.620 - 98 Q C 177.026 - 98 Q CA 59.970 - 98 Q CB 27.320 - 98 Q N 117.198 - 99 R HN 7.630 - 99 R C 178.656 - 99 R CA 59.690 - 99 R CB 29.630 - 99 R N 120.708 - 100 L HN 7.850 - 100 L C 176.996 - 100 L CA 57.640 - 100 L CB 41.490 - 100 L N 122.028 - 101 A HN 7.210 - 101 A C 177.036 - 101 A CA 53.340 - 101 A CB 20.050 - 101 A N 117.988 - 102 D HN 7.210 - 102 D C 176.826 - 102 D CA 52.380 - 102 D CB 41.900 - 102 D N 117.858 - 103 P C 179.926 - 103 P CA 65.360 - 103 P CB 32.070 - 104 N HN 8.820 - 104 N C 177.046 - 104 N CA 55.930 - 104 N CB 38.470 - 104 N N 116.848 - 105 T HN 8.040 - 105 T C 174.086 - 105 T CA 63.230 - 105 T CB 68.020 - 105 T N 118.298 - 106 A HN 7.410 - 106 A C 177.446 - 106 A CA 52.300 - 106 A CB 16.180 - 106 A N 120.358 - 107 S HN 8.770 - 107 S C 177.876 - 107 S CA 56.770 - 107 S CB 64.690 - 107 S N 115.158 - 108 P C 177.726 - 108 P CA 64.120 - 108 P CB 32.610 - 109 Y HN 8.230 - 109 Y C 176.126 - 109 Y CA 57.090 - 109 Y CB 37.990 - 109 Y N 115.818 - 110 A HN 7.360 - 110 A C 179.036 - 110 A CA 56.650 - 110 A CB 19.070 - 110 A N 126.058 - 111 S HN 8.000 - 111 S C 176.956 - 111 S CA 59.290 - 111 S CB 63.030 - 111 S N 105.608 - 112 Y HN 8.290 - 112 Y C 178.416 - 112 Y CA 61.770 - 112 Y CB 38.990 - 112 Y N 129.268 - 113 L HN 7.140 - 113 L C 179.826 - 113 L CA 56.310 - 113 L CB 41.990 - 113 L N 113.288 - 114 Q HN 7.360 - 114 Q C 179.646 - 114 Q CA 58.730 - 114 Q CB 28.620 - 114 Q N 116.988 - 115 Y HN 7.150 - 115 Y C 176.946 - 115 Y CA 59.220 - 115 Y CB 36.680 - 115 Y N 118.878 - 116 G HN 6.820 - 116 G C 170.586 - 116 G CA 43.870 - 116 G N 100.738 - 117 H HN 6.940 - 117 H C 173.666 - 117 H CA 55.930 - 117 H CB 25.070 - 117 H N 107.268 - 118 I HN 6.430 - 118 I C 177.876 - 118 I CA 62.970 - 118 I CB 38.200 - 118 I N 117.148 - 119 A HN 9.650 - 119 A C 178.076 - 119 A CA 55.440 - 119 A CB 18.040 - 119 A N 133.458 - 120 N HN 8.910 - 120 N C 176.316 - 120 N CA 55.480 - 120 N CB 36.640 - 120 N N 111.998 - 121 I HN 8.000 - 121 I C 174.986 - 121 I CA 62.040 - 121 I CB 37.990 - 121 I N 119.658 - 122 D HN 8.260 - 122 D C 179.286 - 122 D CA 58.030 - 122 D CB 39.400 - 122 D N 123.458 - 123 D HN 7.860 - 123 D C 178.406 - 123 D CA 56.560 - 123 D CB 40.500 - 123 D N 120.008 - 124 I HN 7.980 - 124 I C 180.656 - 124 I CA 64.360 - 124 I CB 38.650 - 124 I N 124.028 - 125 I HN 8.390 - 125 I C 177.466 - 125 I CA 65.330 - 125 I CB 37.890 - 125 I N 123.468 - 130 P C 177.766 - 130 P CA 61.780 - 130 P CB 32.580 - 131 A HN 8.850 - 131 A C 178.246 - 131 A CA 55.030 - 131 A CB 17.860 - 131 A N 123.548 - 132 T HN 7.060 - 132 T C 175.906 - 132 T CA 63.010 - 132 T CB 68.080 - 132 T N 104.148 - 133 D HN 8.020 - 133 D C 176.886 - 133 D CA 54.670 - 133 D CB 39.540 - 133 D N 122.158 - 134 L HN 7.750 - 134 L C 179.256 - 134 L CA 56.280 - 134 L CB 42.430 - 134 L N 126.658 - 135 G HN 8.280 - 135 G C 172.786 - 135 G CA 49.060 - 135 G N 114.918 - 136 V HN 8.890 - 136 V C 174.956 - 136 V CA 58.420 - 136 V CB 35.130 - 136 V N 116.378 - 137 K HN 8.450 - 137 K C 173.636 - 137 K CA 55.930 - 137 K CB 37.620 - 137 K N 121.278 - 138 A HN 8.930 - 138 A C 176.676 - 138 A CA 49.750 - 138 A CB 18.350 - 138 A N 127.978 - 139 L HN 8.060 - 139 L C 177.906 - 139 L CA 56.960 - 139 L CB 41.160 - 139 L N 126.438 - 140 D HN 8.080 - 140 D C 176.286 - 140 D CA 53.040 - 140 D CB 40.160 - 140 D N 112.948 - 141 D HN 8.700 - 141 D C 177.896 - 141 D CA 58.010 - 141 D CB 40.220 - 141 D N 115.388 - 142 H HN 8.640 - 142 H C 173.876 - 142 H CA 54.780 - 142 H CB 29.690 - 142 H N 114.568 - 143 T HN 7.210 - 143 T C 172.026 - 143 T CA 62.960 - 143 T CB 69.310 - 143 T N 119.278 - 144 F HN 8.960 - 144 F C 171.926 - 144 F CA 54.840 - 144 F CB 43.700 - 144 F N 131.278 - 145 E HN 9.260 - 145 E C 174.566 - 145 E CA 54.820 - 145 E CB 34.660 - 145 E N 131.438 - 146 V HN 9.780 - 146 V C 174.406 - 146 V CA 61.010 - 146 V CB 35.030 - 146 V N 132.438 - 147 T HN 9.310 - 147 T C 172.726 - 147 T CA 63.130 - 147 T CB 70.550 - 147 T N 126.118 - 148 L HN 9.420 - 148 L C 177.836 - 148 L CA 52.680 - 148 L CB 42.750 - 148 L N 127.028 - 149 S HN 9.140 - 149 S C 173.966 - 149 S CA 58.780 - 149 S CB 64.270 - 149 S N 113.018 - 150 E HN 7.490 - 150 E C 170.946 - 150 E CA 53.100 - 150 E CB 31.280 - 150 E N 119.298 - 168 P C 175.516 - 168 P CA 61.050 - 168 P CB 27.960 - 169 K HN 8.320 - 169 K C 176.936 - 169 K CA 59.740 - 169 K CB 32.600 - 169 K N 131.838 - 170 S HN 8.410 - 170 S C 176.786 - 170 S CA 60.650 - 170 S CB 62.000 - 170 S N 111.198 - 171 A HN 6.770 - 171 A C 178.986 - 171 A CA 54.300 - 171 A CB 18.270 - 171 A N 124.198 - 172 V HN 7.620 - 172 V C 180.646 - 172 V CA 66.540 - 172 V CB 31.110 - 172 V N 121.188 - 175 F HN 8.220 - 175 F C 177.816 - 175 F CA 57.650 - 175 F CB 40.220 - 175 F N 114.038 - 176 G HN 8.410 - 176 G C 175.906 - 176 G CA 45.930 - 176 G N 115.268 - 178 K HN 7.840 - 178 K C 179.206 - 178 K CA 55.730 - 178 K CB 31.230 - 178 K N 118.128 - 179 W HN 8.690 - 179 W C 173.546 - 179 W CA 60.750 - 179 W CB 27.290 - 179 W N 125.648 - 180 T HN 6.170 - 180 T C 174.566 - 180 T CA 60.400 - 180 T CB 68.580 - 180 T N 102.668 - 181 Q HN 6.980 - 181 Q CA 54.780 - 181 Q CB 26.820 - 181 Q N 118.858 - 182 P C 177.186 - 182 P CA 66.410 - 182 P CB 31.760 - 183 A HN 8.190 - 183 A C 177.256 - 183 A CA 53.820 - 183 A CB 18.740 - 183 A N 116.248 - 184 N HN 7.490 - 184 N C 175.176 - 184 N CA 52.490 - 184 N CB 39.780 - 184 N N 113.858 - 185 I HN 7.400 - 185 I C 174.146 - 185 I CA 64.460 - 185 I CB 38.620 - 185 I N 122.028 - 186 V HN 6.420 - 186 V C 174.216 - 186 V CA 61.370 - 186 V CB 36.180 - 186 V N 124.888 - 187 T HN 8.590 - 187 T C 175.316 - 187 T CA 60.740 - 187 T CB 69.650 - 187 T N 111.898 - 188 N HN 7.660 - 188 N C 174.626 - 188 N CA 53.000 - 188 N CB 38.940 - 188 N N 118.668 - 189 G HN 8.380 - 189 G C 170.716 - 189 G CA 42.000 - 189 G N 112.018 - 190 A HN 7.970 - 190 A C 176.846 - 190 A CA 53.490 - 190 A CB 20.690 - 190 A N 119.368 - 191 Y HN 8.000 - 191 Y C 172.936 - 191 Y CA 57.670 - 191 Y CB 42.020 - 191 Y N 115.648 - 192 K HN 9.420 - 192 K C 175.336 - 192 K CA 53.670 - 192 K CB 36.020 - 196 W HN 8.920 - 196 W C 173.876 - 196 W CA 55.040 - 196 W CB 31.350 - 196 W N 126.638 - 197 V HN 9.220 - 197 V C 176.266 - 197 V CA 61.430 - 197 V CB 32.110 - 197 V N 129.558 - 198 V HN 8.550 - 198 V C 176.636 - 198 V CA 64.770 - 198 V CB 31.330 - 198 V N 132.748 - 199 N C 174.216 - 199 N CA 55.420 - 199 N CB 41.620 - 200 E HN 8.350 - 200 E C 174.526 - 200 E CA 58.890 - 200 E CB 32.730 - 200 E N 119.198 - 201 R HN 8.500 - 201 R C 173.076 - 201 R CA 56.530 - 201 R CB 31.170 - 201 R N 112.068 - 202 I HN 8.420 - 202 I C 174.016 - 202 I CA 61.440 - 202 I CB 41.380 - 202 I N 122.668 - 203 V HN 9.130 - 203 V C 174.956 - 203 V CA 61.450 - 203 V CB 33.720 - 203 V N 127.868 - 204 L HN 9.720 - 204 L C 175.666 - 204 L CA 52.460 - 204 L CB 42.130 - 204 L N 128.458 - 205 E HN 8.990 - 205 E C 174.926 - 205 E CA 53.010 - 205 E CB 34.230 - 205 E N 118.678 - 206 R HN 8.060 - 206 R C 174.116 - 206 R CA 57.600 - 206 R CB 32.070 - 206 R N 124.288 - 207 N HN 8.530 - 207 N CA 48.750 - 207 N CB 38.020 - 207 N N 123.868 - 208 P C 176.826 - 208 P CA 63.440 - 208 P CB 31.890 - 209 Q HN 6.780 - 209 Q C 175.826 - 209 Q CA 54.930 - 209 Q CB 28.830 - 209 Q N 113.598 - 210 Y HN 7.320 - 210 Y C 180.196 - 210 Y CA 56.930 - 210 Y CB 38.150 - 210 Y N 121.848 - 211 W HN 7.900 - 211 W C 176.176 - 211 W CA 59.560 - 211 W CB 27.290 - 211 W N 132.248 - 212 D HN 3.560 - 212 D C 178.306 - 212 D CA 51.300 - 212 D CB 39.610 - 212 D N 120.098 - 213 N HN 7.390 - 213 N C 176.496 - 213 N CA 57.120 - 213 N CB 39.570 - 213 N N 120.198 - 214 A HN 8.760 - 214 A C 179.226 - 214 A CA 54.660 - 214 A CB 17.730 - 214 A N 120.338 - 215 K HN 7.360 - 215 K C 177.306 - 215 K CA 55.580 - 215 K CB 31.760 - 215 K N 114.688 - 216 T HN 7.710 - 216 T C 174.096 - 216 T CA 64.120 - 216 T CB 68.730 - 216 T N 124.398 - 217 V HN 8.250 - 217 V CA 64.140 - 217 V CB 34.290 - 217 V N 130.008 - 218 I HN 9.500 - 218 I C 177.496 - 218 I CA 61.960 - 218 I CB 36.550 - 218 I N 121.438 - 219 N HN 8.740 - 219 N C 175.936 - 219 N CA 55.450 - 219 N CB 40.460 - 219 N N 126.628 - 220 Q HN 7.250 - 220 Q C 172.736 - 220 Q CA 55.300 - 220 Q CB 33.820 - 220 Q N 119.478 - 221 V HN 8.500 - 221 V C 172.206 - 221 V CA 57.730 - 221 V CB 34.250 - 221 V N 124.048 - 222 T HN 8.470 - 222 T C 172.756 - 222 T CA 61.240 - 222 T CB 70.740 - 222 T N 125.288 - 223 Y HN 9.560 - 223 Y C 176.906 - 223 Y CA 57.490 - 223 Y CB 40.310 - 223 Y N 126.218 - 224 L HN 8.480 - 224 L C 175.116 - 224 L CA 51.360 - 224 L CB 42.620 - 224 L N 125.928 - 225 P C 175.176 - 225 P CA 61.800 - 225 P CB 28.010 - 226 I HN 7.780 - 226 I C 176.826 - 226 I CA 62.790 - 226 I CB 37.620 - 226 I N 121.678 - 227 S HN 8.110 - 227 S C 175.036 - 227 S CA 58.630 - 227 S CB 63.810 - 227 S N 123.998 - 228 S HN 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0.893739593158 K -31 0.869838012842 I -32 0.866720838645 E -33 0.880810454895 G -34 0.917244904373 V -35 0.926936189658 P -36 0.918022069314 E -37 0.897369488241 S -38 0.891629937256 N -39 0.897352711751 V -40 0.914029634662 S -41 0.914341033356 R -42 0.907284289359 D -43 0.885131736959 L -44 0.876298410568 F -45 0.874230129635 E -46 0.890345605887 G -47 0.90149427543 L -48 0.895628475142 L -49 0.871548023987 I -50 0.83917532274 S -51 0.829106054413 D -52 0.799666837439 V -53 0.773185971058 E -54 0.73554389432 G -55 0.741319320772 H -56 0.774568263884 P -57 0.823271657328 S -58 0.8641564156 P -59 0.87834152686 G -60 0.878406323675 V -61 0.860965194114 A -62 0.845109268499 E -63 0.849431695939 K -64 0.862177488902 W -65 0.866348150654 E -66 0.861432731502 N -67 0.841219616857 K -68 0.841040364874 D -69 0.822884641626 F -70 0.838038869194 K -71 0.84298557987 V -72 0.868330873765 W -73 0.848653154416 T -74 0.821850566309 F -75 0.766364416115 H -76 0.762056905636 L -77 0.768537413386 R -78 0.806373870636 E -79 0.808697883204 N -80 0.823707889945 A -81 0.839570581746 K -82 0.861711965175 W -83 0.84416085857 S -84 0.790262536456 D -85 0.703042689368 G -86 0.640078384399 T -87 0.662266030112 P -88 0.737302952017 V -89 0.85403428425 T -90 0.89811236224 A -91 0.930447415648 H -92 0.941242258985 D -93 0.933783740203 F -94 0.91684434925 V -95 0.901294602865 Y -97 0.900946145418 W -98 0.900024286668 Q -99 0.881495868181 R -100 0.868280268246 L -101 0.865589902918 A -102 0.880746749666 D -103 0.874085159552 P -104 0.852682694811 N -105 0.836828084181 T -106 0.830644113711 A -107 0.825459925093 S -108 0.81439649395 P -109 0.821120911321 Y -110 0.848741634218 A -111 0.875384463713 S -112 0.896142335117 Y -113 0.897658349644 L -114 0.905839392017 Q -115 0.900043495587 Y -116 0.904232296441 G -117 0.896011273263 H -118 0.894029226853 I -119 0.870798675119 A -120 0.871180449367 N -121 0.878119189366 I -122 0.909606376154 D -123 0.918455700633 D -124 0.915527084159 I -125 0.902538285759 I -130 0.811189914116 P -131 0.824014938188 A -132 0.831903654924 T -133 0.840783704925 D -134 0.857601331229 L -135 0.884956802019 G -136 0.900393728037 V -137 0.885646453689 K -138 0.853668027944 A -139 0.844465785669 L -140 0.846225229675 D -141 0.868627053639 D -142 0.875665839468 H -143 0.896326118186 T -144 0.912813896483 F -145 0.919444796415 E -146 0.913162499889 V -147 0.877400186935 T -148 0.848747608466 L -149 0.828395052853 S -150 0.84463718671 E -168 0.899924351827 P -169 0.88838344578 K -170 0.893029891149 S -171 0.900102585657 A -172 0.912938953009 V -175 0.831298693198 F -176 0.82428569289 G -178 0.879971600812 K -179 0.895169096374 W -180 0.881700143043 T -181 0.846190830165 Q -182 0.8142392553 P -183 0.802214442731 A -184 0.82671080368 N -185 0.856486379472 I -186 0.865738791977 V -187 0.850152608771 T -188 0.836939668186 N -189 0.846413334314 G -190 0.859764407414 A -191 0.883208191757 Y -192 0.897656580029 K -196 0.886783225596 W -197 0.870351059028 V -198 0.869421404298 V -199 0.869041845993 N -200 0.863873458206 E -201 0.846449102421 R -202 0.844058826405 I -203 0.860260961757 V -204 0.881224007611 L -205 0.883066132547 E -206 0.846415580837 R -207 0.816155692981 N -208 0.80828724983 P -209 0.833786896089 Q -210 0.874952571001 Y -211 0.901093656159 W -212 0.919017128134 D -213 0.900053232838 N -214 0.878534030233 A -215 0.854674317787 K -216 0.850865299142 T -217 0.84510098594 V -218 0.855257795059 I -219 0.875771720505 N -220 0.903383111927 Q -221 0.910393656908 V -222 0.868503578725 T -223 0.845853633164 Y -224 0.820107667513 L -225 0.811628375086 P -226 0.77869581964 I -227 0.783066138322 S -228 0.817357813638 S -231 0.9161108205 T -232 0.922472317845 D -233 0.923008378208 V -234 0.922757989834 N -235 0.919764166103 R -236 0.909283882616 Y -237 0.866146344686 R -238 0.768926426069 S -239 0.747092566237 G -240 0.767852673331 E -241 0.861577240966 I -242 0.888143286707 D -243 0.866102480082 M -244 0.829963733223 T -245 0.818603875822 Y -246 0.83792231515 N -256 0.843933835602 L -263 0.768523976671 E -264 0.813701024625 V -265 0.850056836257 R -266 0.818406637008 V -267 0.826010325196 D -268 0.838537598353 P -269 0.901723186986 Y -270 0.920959139132 L -271 0.931857826753 C -272 0.917457947866 T -273 0.908500508448 Y -274 0.903233775244 Y -275 0.887255119652 Y -276 0.878741296627 E -277 0.850073350871 I -278 0.843436983768 N -279 0.841356712072 N -280 0.859198367402 Q -281 0.868551096463 K -282 0.867984445374 A -283 0.864993120345 P -284 0.870297368226 F -285 0.871017881136 N -286 0.878620497734 D -287 0.883890674908 V -288 0.901417875606 R -289 0.910584622406 V -290 0.916182481781 R -291 0.90695760098 T -292 0.901803573652 A -293 0.89199133198 L -294 0.874878479525 K -295 0.851764413591 L -296 0.849018776132 A -297 0.865677589769 L -298 0.886578169926 D -299 0.890716139196 R -312 0.805031346784 L -313 0.835324286076 P -314 0.880041439547 A -315 0.924387706455 Y -321 0.93479308315 Y -322 0.915273868415 T -323 0.893198315481 D -324 0.857854646407 G -325 0.82876628823 A -326 0.799949289183 K -327 0.749039615841 L -328 0.721873875927 V -329 0.732950069596 E -330 0.798587826772 P -331 0.861827437843 E -332 0.881181509887 W -333 0.875452227918 F -339 0.913117193038 K -340 0.916910336588 R -341 0.911119916733 N -343 0.891737036759 E -344 0.884274111735 A -360 0.852508407782 T -361 0.870497976663 F -362 0.876991687481 D -363 0.899114031201 L -364 0.906883672345 L -365 0.913390575583 Y -366 0.888979918849 N -367 0.838393428321 T -368 0.798504569054 S -372 0.888172582655 K -373 0.902530057291 K -374 0.90007869207 L -375 0.901801503458 A -376 0.905816924684 I -377 0.91133985692 A -378 0.911290678512 V -379 0.906780994912 A -380 0.904451456297 S -381 0.906114283601 I -382 0.911999730446 W -383 0.917306900374 K -388 0.899345681293 V -389 0.86846928407 N -390 0.830536020485 V -391 0.809518508165 N -392 0.807081041634 L -393 0.836408324663 E -394 0.839478115799 N -395 0.846783105817 Q -396 0.846582082361 E -397 0.875887792314 W -398 0.893141354625 K -399 0.890777601404 T -400 0.888256635144 F -401 0.899303164863 L -402 0.920558536995 D -403 0.928636087234 T -404 0.917156170352 R -405 0.88742306213 H -406 0.851535861778 Q -407 0.85163334382 G -409 0.916817409199 F -410 0.921958429766 D -411 0.914398887853 V -412 0.90422081995 A -413 0.90258740985 R -419 0.865596387612 N -420 0.892471972549 Y -421 0.893156555082 N -422 0.8918286598 E -423 0.883553890751 P -424 0.890205709684 T -425 0.891035883313 S -428 0.889850155476 N -429 0.887463605858 T -430 0.895685490427 M -431 0.905260315345 L -433 0.901829044779 D -434 0.877406973421 S -435 0.859368796392 S -436 0.837037322334 N -437 0.830802114709 N -438 0.818021896436 T -439 0.812078054803 A -440 0.813956838486 H -441 0.836487786141 Y -442 0.868854741109 K -443 0.8964414916 S -444 0.898965280757 P -445 0.903643007821 A -446 0.899030309027 F -447 0.901935355255 D -448 0.894682160318 K -449 0.901694216633 L -450 0.914346171316 I -451 0.924081562185 A -452 0.919066293432 D -453 0.896922980782 T -462 0.909963251533 R -463 0.919702727484 S -464 0.916651523256 E -465 0.911028938104 L -466 0.903197307619 Y -467 0.906735949239 A -468 0.911174262712 K -469 0.915600239138 A -470 0.910856876597 E -471 0.892739763368 Q -472 0.892263344114 Q -473 0.900315991319 L -474 0.920703674469 D -475 0.901962422366 K -476 0.871307317335 D -477 0.861108003944 S -478 0.870009419549 A -479 0.881740533114 I -480 0.851749458873 V -481 0.842895380402 P -482 0.849670009833 V -483 0.867980645381 Y -484 0.866931179963 Y -485 0.852852709684 Y -486 0.866203563123 V -487 0.881772878388 N -488 0.899629697781 A -489 0.89112897557 R -490 0.866323017755 L -491 0.845704252815 V -494 0.855292421041 W -495 0.85110141485 V -496 0.840446545126 G -497 0.765596276347 G -498 0.720179131665 Y -500 0.748063260556 G -501 0.805071950983 K -502 0.850959942326 D -503 0.836950669532 P -504 0.812411314985 L -505 0.810933840397 D -506 0.824377193014 N -507 0.86462545224 I -508 0.88702650916 Y -509 0.90433665644 V -510 0.861047482417 K -511 0.834031981688 N -512 0.83828146999 L -513 0.878704190132 Y -514 0.906325676778 I -515 0.899201853455 I -516 0.889811049674 K -517 0.883275765999 H - -pH -5.60 diff --git a/train_model/shifts/10078.tab b/train_model/shifts/10078.tab deleted file mode 100644 index 393162b..0000000 --- a/train_model/shifts/10078.tab +++ /dev/null @@ -1,1014 +0,0 @@ -REMARK 28 D HN 8.554 45.710 22.228 -REMARK 28 D C 178.628 45.710 22.228 -REMARK 28 D CA 52.676 45.710 22.228 -REMARK 28 D CB 41.334 45.710 22.228 -REMARK 28 D N 121.758 45.710 22.228 -REMARK 73 P C 178.414 36.100 22.228 -REMARK 73 P CA 63.459 36.100 22.228 -REMARK 73 P CB 31.252 36.100 22.228 -REMARK 74 F HN 8.232 37.607 22.228 -REMARK 74 F C 177.181 37.607 22.228 -REMARK 74 F CA 60.443 37.607 22.228 -REMARK 74 F CB 38.526 37.607 22.228 -REMARK 74 F N 118.686 37.607 22.228 -REMARK 76 E HN 7.737 36.100 22.228 -REMARK 76 E C 175.121 36.100 22.228 -REMARK 76 E CA 57.066 36.100 22.228 -REMARK 76 E CB 26.622 36.100 22.228 -REMARK 76 E N 117.572 36.100 22.228 -REMARK 120 K HN 8.057 36.080 22.228 -REMARK 120 K C 176.914 36.080 22.228 -REMARK 120 K CA 58.606 36.080 22.228 -REMARK 120 K CB 32.563 36.080 22.228 -REMARK 120 K N 122.302 36.080 22.228 -REMARK 121 A HN 8.091 44.460 22.228 -REMARK 121 A C 177.310 44.460 22.228 -REMARK 121 A CA 51.041 44.460 22.228 -REMARK 121 A CB 19.576 44.460 22.228 -REMARK 121 A N 121.779 44.460 22.228 -REMARK 122 S C 174.076 50.887 22.228 -REMARK 122 S CA 58.455 50.887 22.228 -REMARK 122 S CB 63.725 50.887 22.228 -REMARK 123 N HN 8.076 52.960 22.228 -REMARK 123 N C 176.232 52.960 22.228 -REMARK 123 N CA 55.249 52.960 22.228 -REMARK 123 N CB 40.327 52.960 22.228 -REMARK 123 N N 126.244 52.960 22.228 -REMARK 124 G HN 8.096 49.410 22.228 -REMARK 124 G C 174.278 49.410 22.228 -REMARK 124 G CA 45.410 49.410 22.228 -REMARK 124 G N 113.099 49.410 22.228 -REMARK 125 N C 175.013 39.907 22.228 -REMARK 125 N CA 54.573 39.907 22.228 -REMARK 125 N CB 39.401 39.907 22.228 -REMARK 147 Q HN 8.448 37.740 22.228 -REMARK 147 Q C 175.878 37.740 22.228 -REMARK 147 Q CA 58.353 37.740 22.228 -REMARK 147 Q CB 27.614 37.740 22.228 -REMARK 147 Q N 118.381 37.740 22.228 -REMARK 148 D HN 8.110 43.390 22.228 -REMARK 148 D C 176.278 43.390 22.228 -REMARK 148 D CA 53.741 43.390 22.228 -REMARK 148 D CB 39.333 43.390 22.228 -REMARK 148 D N 118.211 43.390 22.228 -REMARK 149 D HN 8.220 42.630 22.228 -REMARK 149 D C 174.797 42.630 22.228 -REMARK 149 D CA 56.653 42.630 22.228 -REMARK 149 D CB 39.062 42.630 22.228 -REMARK 149 D N 113.303 42.630 22.228 -REMARK 174 P C 175.830 51.340 22.228 -REMARK 174 P CA 61.867 51.340 22.228 -REMARK 174 P CB 31.485 51.340 22.228 -REMARK 175 Q HN 8.243 50.423 22.228 -REMARK 175 Q C 177.272 50.423 22.228 -REMARK 175 Q CA 57.456 50.423 22.228 -REMARK 175 Q CB 27.865 50.423 22.228 -REMARK 175 Q N 121.181 50.423 22.228 -REMARK 176 G HN 8.624 40.957 22.228 -REMARK 176 G C 174.170 40.957 22.228 -REMARK 176 G CA 45.109 40.957 22.228 -REMARK 176 G N 112.554 40.957 22.228 - -DATA SEQUENCE MADAASDLKS RLDKVSSFHA SFTQKVTDGS GAAVQEGQGD LWVKRPNLFN -DATA SEQUENCE WHMTQPDESI LVSDGKTLWF YNPFVEQATA TWLKDATGNT PFMLIARNQS -DATA SEQUENCE SDWQQYNIKQ NGDDFVLTPK ASNGNLKQFT INVGRDGTIH QFSAVEQDDQ -DATA SEQUENCE RSSYQLKSQQ NGAVDAAKFT FTPPQGVTVD DQRKLEHHHH HH - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 4 A C 178.940 - 4 A CA 55.364 - 4 A CB 19.346 - 5 A HN 8.246 - 5 A C 180.495 - 5 A CA 55.205 - 5 A CB 18.255 - 5 A N 118.413 - 6 S HN 7.924 - 6 S C 176.881 - 6 S CA 61.032 - 6 S CB 62.288 - 6 S N 114.607 - 7 D HN 8.033 - 7 D C 177.661 - 7 D CA 57.287 - 7 D CB 41.664 - 7 D N 125.145 - 8 L HN 8.045 - 8 L C 177.114 - 8 L CA 58.015 - 8 L CB 40.410 - 8 L N 120.663 - 9 K HN 7.153 - 9 K C 180.233 - 9 K CA 57.966 - 9 K CB 32.833 - 9 K N 116.567 - 10 S HN 8.045 - 10 S C 174.186 - 10 S CA 61.361 - 10 S CB 62.627 - 10 S N 114.489 - 11 R HN 8.182 - 11 R C 178.985 - 11 R CA 59.797 - 11 R CB 30.256 - 11 R N 122.362 - 12 L HN 7.610 - 12 L C 178.660 - 12 L CA 56.939 - 12 L CB 41.916 - 12 L N 117.754 - 13 D HN 7.833 - 13 D C 177.479 - 13 D CA 55.216 - 13 D CB 41.168 - 13 D N 117.585 - 14 K HN 7.244 - 14 K C 176.831 - 14 K CA 58.052 - 14 K CB 32.481 - 14 K N 119.438 - 15 V HN 7.416 - 15 V C 174.923 - 15 V CA 61.106 - 15 V CB 33.389 - 15 V N 117.230 - 16 S C 174.266 - 16 S CA 59.925 - 16 S CB 63.881 - 17 S HN 7.522 - 17 S C 173.518 - 17 S CA 56.957 - 17 S CB 65.022 - 17 S N 113.717 - 18 F HN 8.772 - 18 F C 172.030 - 18 F CA 57.139 - 18 F CB 40.500 - 18 F N 118.896 - 19 H HN 8.513 - 19 H C 173.625 - 19 H CA 52.611 - 19 H CB 32.789 - 19 H N 117.753 - 20 A HN 9.682 - 20 A C 174.277 - 20 A CA 50.500 - 20 A CB 23.427 - 20 A N 131.881 - 21 S HN 8.214 - 21 S C 175.908 - 21 S CA 56.201 - 21 S CB 64.834 - 21 S N 116.431 - 22 F HN 9.297 - 22 F C 176.675 - 22 F CA 57.198 - 22 F CB 44.179 - 22 F N 121.388 - 23 T HN 9.240 - 23 T C 173.387 - 23 T CA 61.839 - 23 T CB 70.101 - 23 T N 115.594 - 24 Q HN 8.558 - 24 Q C 174.501 - 24 Q CA 53.712 - 24 Q CB 32.613 - 24 Q N 125.983 - 25 K HN 8.867 - 25 K C 175.336 - 25 K CA 55.687 - 25 K CB 35.223 - 25 K N 128.449 - 26 V HN 8.908 - 26 V C 173.808 - 26 V CA 60.964 - 26 V CB 33.869 - 26 V N 127.950 - 27 T HN 9.267 - 27 T C 173.656 - 27 T CA 59.432 - 27 T CB 71.641 - 27 T N 121.251 - 29 G HN 8.776 - 29 G C 175.271 - 29 G CA 46.275 - 29 G N 107.717 - 30 S HN 8.353 - 30 S C 175.251 - 30 S CA 58.496 - 30 S CB 64.222 - 30 S N 116.456 - 31 G HN 8.214 - 31 G C 173.677 - 31 G CA 44.190 - 31 G N 111.267 - 32 A HN 7.987 - 32 A C 177.072 - 32 A CA 51.882 - 32 A CB 19.170 - 32 A N 125.171 - 33 A HN 8.326 - 33 A C 177.563 - 33 A CA 52.587 - 33 A CB 18.569 - 33 A N 123.507 - 34 V HN 8.622 - 34 V C 176.069 - 34 V CA 62.660 - 34 V CB 33.533 - 34 V N 122.238 - 35 Q HN 7.825 - 35 Q C 173.921 - 35 Q CA 55.430 - 35 Q CB 31.663 - 35 Q N 118.565 - 36 E HN 8.434 - 36 E C 175.664 - 36 E CA 55.348 - 36 E CB 32.335 - 36 E N 123.669 - 37 G HN 8.904 - 37 G C 173.537 - 37 G CA 44.773 - 37 G N 110.442 - 38 Q HN 8.544 - 38 Q C 173.902 - 38 Q CA 55.382 - 38 Q CB 32.329 - 38 Q N 120.710 - 39 G HN 8.513 - 39 G C 171.000 - 39 G CA 45.491 - 39 G N 108.246 - 40 D HN 8.372 - 40 D C 172.256 - 40 D CA 53.552 - 40 D CB 46.642 - 40 D N 121.191 - 41 L HN 9.464 - 41 L C 174.696 - 41 L CA 53.302 - 41 L CB 46.274 - 41 L N 122.391 - 42 W HN 10.058 - 42 W C 175.922 - 42 W CA 57.079 - 42 W CB 32.004 - 42 W N 127.943 - 43 V HN 8.685 - 43 V C 174.232 - 43 V CA 61.100 - 43 V CB 36.529 - 43 V N 122.838 - 44 K HN 8.041 - 44 K C 173.940 - 44 K CA 56.323 - 44 K CB 35.199 - 44 K N 127.097 - 45 R HN 8.672 - 45 R C 175.915 - 45 R CA 56.369 - 45 R CB 28.113 - 45 R N 124.766 - 46 P C 177.188 - 46 P CA 63.252 - 46 P CB 34.447 - 47 N HN 7.823 - 47 N C 172.943 - 47 N CA 55.297 - 47 N CB 37.817 - 47 N N 113.291 - 48 L HN 7.705 - 48 L C 176.797 - 48 L CA 54.613 - 48 L CB 39.753 - 48 L N 121.902 - 49 F HN 7.763 - 49 F C 172.901 - 49 F CA 56.871 - 49 F CB 40.755 - 49 F N 115.853 - 50 N HN 9.640 - 50 N C 174.174 - 50 N CA 52.887 - 50 N CB 41.171 - 50 N N 121.337 - 51 W HN 10.025 - 51 W C 173.363 - 51 W CA 55.332 - 51 W CB 32.174 - 51 W N 129.286 - 52 H HN 9.214 - 52 H C 175.185 - 52 H CA 52.103 - 52 H CB 32.786 - 52 H N 129.836 - 53 M HN 8.620 - 53 M C 175.671 - 53 M CA 55.394 - 53 M CB 33.387 - 53 M N 126.324 - 54 T HN 8.326 - 54 T C 174.659 - 54 T CA 61.904 - 54 T CB 69.769 - 54 T N 110.630 - 55 Q HN 7.713 - 55 Q C 174.274 - 55 Q CA 53.378 - 55 Q CB 31.045 - 55 Q N 119.487 - 56 P C 175.309 - 56 P CA 63.916 - 56 P CB 33.791 - 57 D HN 7.214 - 57 D C 177.503 - 57 D CA 52.384 - 57 D CB 43.255 - 57 D N 119.879 - 58 E HN 8.151 - 58 E C 176.395 - 58 E CA 55.509 - 58 E CB 30.107 - 58 E N 122.201 - 59 S HN 8.309 - 59 S C 172.391 - 59 S CA 58.223 - 59 S CB 65.361 - 59 S N 118.336 - 60 I HN 8.558 - 60 I C 173.267 - 60 I CA 61.232 - 60 I CB 42.405 - 60 I N 122.789 - 61 L HN 9.127 - 61 L C 175.142 - 61 L CA 53.663 - 61 L CB 46.023 - 61 L N 130.631 - 62 V HN 9.217 - 62 V C 174.238 - 62 V CA 59.931 - 62 V CB 35.748 - 62 V N 123.545 - 63 S HN 8.621 - 63 S C 174.789 - 63 S CA 54.774 - 63 S CB 64.901 - 63 S N 120.583 - 64 D HN 8.128 - 64 D C 177.958 - 64 D CA 52.939 - 64 D CB 41.728 - 64 D N 124.937 - 65 G HN 8.415 - 65 G C 173.397 - 65 G CA 44.496 - 65 G N 109.492 - 66 K HN 8.809 - 66 K C 176.533 - 66 K CA 58.351 - 66 K CB 35.594 - 66 K N 121.887 - 67 T HN 10.496 - 67 T C 171.369 - 67 T CA 63.328 - 67 T CB 69.993 - 67 T N 125.678 - 68 L HN 8.799 - 68 L C 174.889 - 68 L CA 52.926 - 68 L CB 44.281 - 68 L N 127.115 - 69 W HN 9.771 - 69 W C 175.165 - 69 W N 129.785 - 70 F HN 8.891 - 70 F C 174.763 - 70 F CA 55.341 - 70 F CB 41.101 - 70 F N 121.091 - 71 Y HN 9.242 - 71 Y C 172.039 - 71 Y CA 54.178 - 71 Y CB 40.746 - 71 Y N 127.971 - 72 N HN 8.056 - 72 N CA 48.895 - 72 N CB 40.254 - 72 N N 126.522 - 75 V HN 6.889 - 75 V C 175.260 - 75 V CA 60.653 - 75 V CB 31.713 - 75 V N 109.345 - 77 Q HN 7.409 - 77 Q C 174.425 - 77 Q CA 54.721 - 77 Q CB 32.876 - 77 Q N 116.869 - 78 A HN 8.920 - 78 A C 176.023 - 78 A CA 50.275 - 78 A CB 22.946 - 78 A N 125.924 - 79 T C 172.748 - 79 T CA 61.004 - 79 T CB 71.920 - 80 A HN 8.120 - 80 A C 175.429 - 80 A CA 50.168 - 80 A CB 20.281 - 80 A N 127.253 - 81 T HN 8.093 - 81 T C 173.707 - 81 T CA 59.671 - 81 T CB 71.983 - 81 T N 113.829 - 82 W HN 8.916 - 82 W C 178.793 - 82 W CA 56.518 - 82 W CB 29.583 - 82 W N 123.651 - 83 L HN 8.862 - 83 L C 179.027 - 83 L CA 58.233 - 83 L CB 41.655 - 83 L N 126.967 - 84 K HN 8.296 - 84 K C 176.300 - 84 K CA 57.858 - 84 K CB 31.268 - 84 K N 114.878 - 85 D HN 7.490 - 85 D C 175.971 - 85 D CA 54.332 - 85 D CB 41.920 - 85 D N 118.858 - 86 A HN 7.524 - 86 A C 177.598 - 86 A CA 52.580 - 86 A CB 19.382 - 86 A N 124.435 - 87 T HN 8.157 - 87 T C 175.063 - 87 T CA 61.361 - 87 T CB 69.981 - 87 T N 114.106 - 88 G HN 8.293 - 88 G C 173.760 - 88 G CA 44.606 - 88 G N 110.415 - 91 P C 176.167 - 91 P CA 64.852 - 91 P CB 31.236 - 92 F HN 5.870 - 92 F C 176.539 - 92 F CA 58.771 - 92 F CB 37.031 - 92 F N 111.643 - 93 M HN 6.761 - 93 M C 178.186 - 93 M CA 57.247 - 93 M CB 31.553 - 93 M N 116.732 - 94 L HN 7.292 - 94 L C 179.426 - 94 L CA 57.617 - 94 L CB 40.492 - 94 L N 118.346 - 95 I HN 7.133 - 95 I C 177.306 - 95 I CA 64.904 - 95 I CB 38.611 - 95 I N 116.063 - 96 A HN 7.850 - 96 A C 178.424 - 96 A CA 54.797 - 96 A CB 18.526 - 96 A N 121.281 - 97 R HN 7.821 - 97 R C 176.755 - 97 R CA 58.347 - 97 R CB 30.881 - 97 R N 115.602 - 98 N HN 7.752 - 98 N C 173.664 - 98 N CA 53.653 - 98 N CB 38.178 - 98 N N 117.903 - 99 Q HN 8.803 - 99 Q C 177.156 - 99 Q CA 53.842 - 99 Q CB 30.173 - 99 Q N 117.855 - 101 S C 176.614 - 101 S CA 60.642 - 101 S CB 61.646 - 102 D HN 7.044 - 102 D C 178.931 - 102 D CA 56.448 - 102 D CB 39.290 - 102 D N 122.062 - 103 W HN 7.297 - 103 W C 178.518 - 103 W CA 58.550 - 103 W CB 29.567 - 103 W N 118.892 - 104 Q HN 7.934 - 104 Q C 176.447 - 104 Q CA 57.130 - 104 Q CB 28.245 - 104 Q N 113.543 - 105 Q HN 7.669 - 105 Q C 174.690 - 105 Q CA 55.732 - 105 Q CB 27.842 - 105 Q N 116.005 - 106 Y HN 8.017 - 106 Y C 175.053 - 106 Y CA 57.233 - 106 Y CB 40.776 - 106 Y N 118.603 - 107 N HN 9.463 - 107 N C 175.330 - 107 N CA 53.118 - 107 N CB 39.260 - 107 N N 120.175 - 108 I HN 8.824 - 108 I C 174.792 - 108 I CA 61.374 - 108 I CB 39.587 - 108 I N 124.592 - 109 K HN 8.933 - 109 K C 174.569 - 109 K CA 54.363 - 109 K CB 34.461 - 109 K N 128.882 - 110 Q HN 8.747 - 110 Q C 174.810 - 110 Q CA 53.844 - 110 Q CB 30.790 - 110 Q N 127.261 - 111 N HN 8.746 - 111 N CA 52.360 - 111 N CB 39.368 - 111 N N 126.615 - 112 G C 173.039 - 112 G CA 46.794 - 113 D HN 8.557 - 113 D C 173.536 - 113 D CA 53.795 - 113 D CB 40.800 - 113 D N 127.675 - 114 D HN 7.584 - 114 D C 175.026 - 114 D CA 54.477 - 114 D CB 43.023 - 114 D N 117.355 - 115 F HN 9.183 - 115 F C 175.270 - 115 F CA 56.476 - 115 F CB 40.422 - 115 F N 121.565 - 116 V HN 8.841 - 116 V C 174.872 - 116 V CA 62.397 - 116 V CB 33.430 - 116 V N 122.312 - 117 L HN 9.700 - 117 L C 175.750 - 117 L CA 56.455 - 117 L CB 42.261 - 117 L N 131.640 - 118 T HN 8.933 - 118 T C 172.545 - 118 T CA 58.102 - 118 T CB 70.402 - 118 T N 115.643 - 119 P C 177.263 - 119 P CA 63.587 - 119 P CB 31.603 - 126 L HN 7.789 - 126 L C 176.269 - 126 L CA 54.252 - 126 L CB 42.589 - 126 L N 118.344 - 127 K HN 8.832 - 127 K C 176.845 - 127 K CA 57.515 - 127 K CB 33.560 - 127 K N 122.744 - 128 Q HN 7.658 - 128 Q C 173.324 - 128 Q CA 55.984 - 128 Q CB 33.156 - 128 Q N 115.304 - 129 F HN 9.028 - 129 F C 173.032 - 129 F CA 54.987 - 129 F CB 41.949 - 129 F N 127.449 - 130 T HN 9.010 - 130 T C 171.887 - 130 T CA 59.245 - 130 T CB 70.618 - 130 T N 120.627 - 131 I HN 8.623 - 131 I C 173.310 - 131 I CA 60.012 - 131 I CB 40.853 - 131 I N 118.748 - 132 N HN 8.868 - 132 N C 174.417 - 132 N CA 52.121 - 132 N CB 40.633 - 132 N N 128.939 - 133 V HN 8.372 - 133 V C 175.274 - 133 V CA 57.801 - 133 V CB 33.670 - 133 V N 123.261 - 134 G HN 8.922 - 134 G C 175.972 - 134 G CA 44.174 - 134 G N 112.787 - 135 R HN 9.151 - 135 R C 176.022 - 135 R CA 59.257 - 135 R CB 29.456 - 135 R N 121.197 - 136 D HN 8.131 - 136 D C 177.312 - 136 D CA 52.706 - 136 D CB 39.980 - 136 D N 114.446 - 137 G HN 8.054 - 137 G C 173.782 - 137 G CA 44.749 - 137 G N 109.512 - 138 T HN 7.452 - 138 T C 173.291 - 138 T CA 63.537 - 138 T CB 67.905 - 138 T N 117.858 - 139 I HN 8.620 - 139 I C 173.274 - 139 I CA 61.029 - 139 I CB 37.859 - 139 I N 130.941 - 140 H HN 8.059 - 140 H C 177.159 - 140 H CA 58.975 - 140 H CB 30.410 - 140 H N 123.762 - 141 Q HN 8.042 - 141 Q C 174.312 - 141 Q CA 54.805 - 141 Q CB 32.236 - 141 Q N 114.094 - 142 F HN 8.515 - 142 F C 173.429 - 142 F CA 57.311 - 142 F CB 40.092 - 142 F N 116.509 - 143 S HN 9.379 - 143 S C 171.998 - 143 S CA 57.179 - 143 S CB 66.842 - 143 S N 115.714 - 144 A HN 9.040 - 144 A C 175.762 - 144 A CA 51.283 - 144 A CB 23.538 - 144 A N 122.362 - 145 V HN 8.652 - 145 V C 176.405 - 145 V CA 61.692 - 145 V CB 33.392 - 145 V N 122.944 - 146 E HN 8.606 - 146 E C 177.345 - 146 E CA 55.770 - 146 E CB 31.733 - 146 E N 127.257 - 150 Q HN 7.746 - 150 Q C 175.542 - 150 Q CA 57.180 - 150 Q CB 29.642 - 150 Q N 119.153 - 151 R HN 8.924 - 151 R C 175.275 - 151 R CA 54.498 - 151 R CB 32.690 - 151 R N 128.495 - 152 S HN 8.960 - 152 S C 172.023 - 152 S CA 56.942 - 152 S CB 64.834 - 152 S N 121.519 - 153 S HN 8.797 - 153 S C 172.312 - 153 S CA 56.840 - 153 S CB 64.802 - 153 S N 119.291 - 154 Y HN 9.084 - 154 Y C 174.936 - 154 Y CA 56.158 - 154 Y CB 38.871 - 154 Y N 125.499 - 155 Q HN 8.681 - 155 Q C 175.555 - 155 Q CA 54.285 - 155 Q CB 31.021 - 155 Q N 122.570 - 156 L HN 8.463 - 156 L C 177.647 - 156 L CA 56.875 - 156 L CB 42.457 - 156 L N 128.946 - 157 K HN 9.184 - 157 K C 176.416 - 157 K CA 57.196 - 157 K CB 32.292 - 157 K N 126.956 - 158 S HN 7.217 - 158 S C 172.134 - 158 S CA 57.622 - 158 S CB 64.191 - 158 S N 110.884 - 159 Q HN 8.693 - 159 Q C 174.482 - 159 Q CA 55.717 - 159 Q CB 30.586 - 159 Q N 125.558 - 160 Q HN 9.153 - 160 Q C 175.227 - 160 Q CA 54.493 - 160 Q CB 30.422 - 160 Q N 126.531 - 161 N C 175.938 - 161 N CA 52.930 - 161 N CB 38.306 - 162 G HN 8.374 - 162 G C 173.202 - 162 G CA 44.111 - 162 G N 111.324 - 163 A C 177.265 - 163 A CA 52.863 - 163 A CB 18.749 - 164 V HN 8.093 - 164 V C 175.057 - 164 V CA 60.754 - 164 V CB 34.872 - 164 V N 119.874 - 165 D HN 8.073 - 165 D C 176.268 - 165 D CA 54.116 - 165 D CB 41.653 - 165 D N 125.969 - 166 A HN 8.466 - 166 A C 179.760 - 166 A CA 54.516 - 166 A CB 18.215 - 166 A N 127.371 - 167 A HN 8.282 - 167 A C 179.460 - 167 A CA 53.695 - 167 A CB 17.904 - 167 A N 120.146 - 168 K HN 7.293 - 168 K C 176.525 - 168 K CA 55.337 - 168 K CB 29.887 - 168 K N 115.567 - 169 F HN 7.010 - 169 F C 173.984 - 169 F CA 54.980 - 169 F CB 38.148 - 169 F N 116.378 - 170 T HN 6.891 - 170 T C 172.510 - 170 T CA 59.760 - 170 T CB 70.791 - 170 T N 111.001 - 177 V HN 7.281 - 177 V C 176.169 - 177 V CA 62.082 - 177 V CB 32.302 - 177 V N 120.687 - 178 T HN 8.307 - 178 T C 173.527 - 178 T CA 60.951 - 178 T CB 69.586 - 178 T N 124.216 - 179 V HN 8.750 - 179 V C 175.757 - 179 V CA 61.327 - 179 V CB 33.477 - 179 V N 127.781 - 180 D HN 9.113 - 180 D C 174.481 - 180 D CA 52.685 - 180 D CB 40.345 - 180 D N 130.063 - 181 D HN 8.439 - 181 D C 176.647 - 181 D CA 52.904 - 181 D CB 39.844 - 181 D N 124.882 - 182 Q HN 8.746 - 182 Q C 177.036 - 182 Q CA 55.461 - 182 Q CB 27.273 - 182 Q N 126.106 - 183 R HN 7.721 - 183 R C 176.638 - 183 R CA 56.900 - 183 R CB 29.093 - 183 R N 120.216 - 184 K HN 7.662 - 184 K C 176.642 - 184 K CA 55.911 - 184 K CB 32.348 - 184 K N 120.563 - 185 L HN 8.091 - 185 L C 177.372 - 185 L CA 55.160 - 185 L CB 42.264 - 185 L N 123.473 - 186 E HN 8.367 - 186 E C 176.207 - 186 E CA 56.497 - 186 E CB 30.192 - 186 E N 121.672 - -S2 -4 0.874408925295 A -5 0.886589932889 A -6 0.896232242289 S -7 0.906875110331 D -8 0.892323983708 L -9 0.889034674409 K -10 0.876589567632 S -11 0.88430734892 R -12 0.875284673047 L -13 0.873893204585 D -14 0.843765480214 K -15 0.828876426952 V -16 0.818875343059 S -17 0.837258355926 S -18 0.865822965161 F -19 0.888694605055 H -20 0.901783995147 A -21 0.870499277419 S -22 0.851593433736 F -23 0.830803187059 T -24 0.851070765152 Q -25 0.863993611318 K -26 0.881398169061 V -27 0.86389755232 T -29 0.660166025863 G -30 0.542235919498 S -31 0.483403572751 G -32 0.468993527572 A -33 0.542175935985 A -34 0.640482659467 V -35 0.765241544422 Q -36 0.795617128126 E -37 0.815787598936 G -38 0.843154392311 Q -39 0.879944148926 G -40 0.900039620963 D -41 0.901109277079 L -42 0.881414035168 W -43 0.870020111287 V -44 0.846309799609 K -45 0.85053797162 R -46 0.836654948928 P -47 0.84910757122 N -48 0.83234502055 L -49 0.853958948293 F -50 0.869741570588 N -51 0.902186559814 W -52 0.870251369761 H -53 0.775330283567 M -54 0.718681943483 T -55 0.728885612227 Q -56 0.786365202257 P -57 0.825458912891 D -58 0.80400090675 E -59 0.818530836422 S -60 0.846789285132 I -61 0.890159572468 L -62 0.898488932691 V -63 0.874366941582 S -64 0.848104284343 D -65 0.842949752294 G -66 0.863231717644 K -67 0.894376333564 T -68 0.899972725543 L -69 0.905491841073 W -70 0.905413749617 F -71 0.91618415857 Y -72 0.907696144714 N -75 0.883969704873 V -77 0.887178111221 Q -78 0.883903075693 A -79 0.868700843699 T -80 0.860644015229 A -81 0.853725448603 T -82 0.852977559511 W -83 0.855837856212 L -84 0.8391361865 K -85 0.806893022311 D -86 0.692831247033 A -87 0.597419829291 T -88 0.580246227531 G -91 0.86689717134 P -92 0.894690912882 F -93 0.902270552501 M -94 0.897754448321 L -95 0.882980452036 I -96 0.852650805425 A -97 0.827191203442 R -98 0.823820289826 N -99 0.844940164615 Q -101 0.901188537774 S -102 0.905398560313 D -103 0.860911177028 W -104 0.810509256959 Q -105 0.747394850713 Q -106 0.732145049714 Y -107 0.74644919181 N -108 0.798838227178 I -109 0.834703664268 K -110 0.837644595526 Q -111 0.822239616113 N -112 0.822867626819 G -113 0.831680269552 D -114 0.834251308584 D -115 0.823886837114 F -116 0.81512291112 V -117 0.807912030319 L -118 0.761596764144 T -119 0.6906381401 P -126 0.794183632606 L -127 0.812100285357 K -128 0.860326082975 Q -129 0.899186177821 F -130 0.904190454925 T -131 0.896408425534 I -132 0.881133893586 N -133 0.881221451786 V -134 0.864432453455 G -135 0.845698673401 R -136 0.825722993889 D -137 0.82636531002 G -138 0.851855799103 T -139 0.875904693889 I -140 0.890116927514 H -141 0.878373960233 Q -142 0.873659657616 F -143 0.868998584667 S -144 0.856665574769 A -145 0.803939955886 V -146 0.757374784125 E -150 0.761716818955 Q -151 0.822745442272 R -152 0.850882039604 S -153 0.846365437891 S -154 0.82115826309 Y -155 0.786160122978 Q -156 0.781445194743 L -157 0.786519129546 K -158 0.814278369176 S -159 0.792097331563 Q -160 0.767166807009 Q -161 0.689561900727 N -162 0.687715262896 G -163 0.707680258245 A -164 0.796608794763 V -165 0.834161687351 D -166 0.84457112334 A -167 0.850563134477 A -168 0.867094192328 K -169 0.891914501452 F -170 0.899289303654 T -177 0.696220024002 V -178 0.739829109364 T -179 0.77014487151 V -180 0.777277851756 D -181 0.77281463358 D -182 0.759755858519 Q -183 0.695090287721 R -184 0.590206370909 K -185 0.420810673594 L -186 0.354316666925 E - -pH -6.95 diff --git a/train_model/shifts/10092.tab b/train_model/shifts/10092.tab deleted file mode 100644 index fa95d93..0000000 --- a/train_model/shifts/10092.tab +++ /dev/null @@ -1,836 +0,0 @@ -REMARK 10 K HN 8.545 48.830 24.608 -REMARK 10 K HA 4.613 48.830 24.608 -REMARK 10 K CA 54.153 48.830 24.608 -REMARK 10 K CB 32.646 48.830 24.608 -REMARK 10 K CG 24.678 48.830 24.608 -REMARK 11 P HA 4.425 45.450 24.608 -REMARK 11 P C 176.799 45.450 24.608 -REMARK 11 P CA 63.010 45.450 24.608 -REMARK 11 P CB 32.246 45.450 24.608 -REMARK 11 P CG 27.385 45.450 24.608 -REMARK 67 L HN 7.720 42.107 24.608 -REMARK 67 L HA 4.424 42.107 24.608 -REMARK 67 L C 180.618 42.107 24.608 -REMARK 67 L CA 57.786 42.107 24.608 -REMARK 67 L CB 41.762 42.107 24.608 -REMARK 67 L CG 27.202 42.107 24.608 -REMARK 67 L N 121.417 42.107 24.608 -REMARK 68 Q HN 7.836 47.097 24.608 -REMARK 68 Q HA 4.188 47.097 24.608 -REMARK 68 Q C 177.208 47.097 24.608 -REMARK 68 Q CA 57.867 47.097 24.608 -REMARK 68 Q CB 28.415 47.097 24.608 -REMARK 68 Q CG 34.056 47.097 24.608 -REMARK 68 Q N 117.264 47.097 24.608 -REMARK 69 T HN 7.568 44.153 24.608 -REMARK 69 T HA 4.604 44.153 24.608 -REMARK 69 T C 174.946 44.153 24.608 -REMARK 69 T CA 61.130 44.153 24.608 -REMARK 69 T CB 69.651 44.153 24.608 -REMARK 69 T N 107.689 44.153 24.608 -REMARK 113 P HA 4.364 42.267 24.608 -REMARK 113 P C 176.847 42.267 24.608 -REMARK 113 P CA 63.276 42.267 24.608 -REMARK 113 P CB 31.976 42.267 24.608 -REMARK 113 P CG 27.379 42.267 24.608 -REMARK 114 Q HN 8.505 46.913 24.608 -REMARK 114 Q HA 4.208 46.913 24.608 -REMARK 114 Q C 176.458 46.913 24.608 -REMARK 114 Q CA 56.206 46.913 24.608 -REMARK 114 Q CB 29.280 46.913 24.608 -REMARK 114 Q CG 33.870 46.913 24.608 -REMARK 114 Q N 120.468 46.913 24.608 - -DATA SEQUENCE GSSGSSGMNK PLTPSTYIRN LNVGILRKLS DFIDPQEGWK KLAVAIKKPS -DATA SEQUENCE GDDRYNQFHI RRFEALLQTG KSPTCELLFD WGTTNCTVGD LVDLLVQIEL -DATA SEQUENCE FAPATLLLPD AVPQTVKSLP PSGPSSG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 8 M HA 4.475 - 8 M CA 55.625 - 9 N HA 4.751 - 9 N CB 38.890 - 12 L HN 8.536 - 12 L HA 4.397 - 12 L C 176.241 - 12 L CA 54.945 - 12 L CB 42.833 - 12 L CG 27.332 - 12 L N 122.379 - 13 T HN 7.900 - 13 T HA 4.907 - 13 T C 173.833 - 13 T CA 58.679 - 13 T CB 69.651 - 13 T N 112.013 - 14 P HA 4.054 - 14 P C 176.799 - 14 P CA 65.024 - 14 P CB 31.717 - 14 P CG 27.996 - 15 S HN 7.428 - 15 S HA 4.286 - 15 S C 174.149 - 15 S CA 58.043 - 15 S CB 63.328 - 15 S N 106.950 - 16 T HN 7.648 - 16 T HA 3.809 - 16 T C 174.039 - 16 T CA 64.373 - 16 T CB 69.980 - 16 T N 121.875 - 17 Y HN 8.706 - 17 Y HA 4.607 - 17 Y C 177.933 - 17 Y CA 58.296 - 17 Y CB 37.272 - 17 Y N 127.297 - 18 I HN 8.170 - 18 I HA 3.635 - 18 I C 178.671 - 18 I CA 62.813 - 18 I CB 35.583 - 18 I N 123.166 - 19 R HN 8.702 - 19 R HA 4.356 - 19 R C 175.902 - 19 R CA 57.321 - 19 R CB 28.909 - 19 R CG 25.984 - 19 R N 116.416 - 20 N HN 7.734 - 20 N HA 5.062 - 20 N C 175.659 - 20 N CA 52.676 - 20 N CB 39.373 - 20 N N 117.880 - 21 L HN 7.523 - 21 L HA 4.245 - 21 L C 176.591 - 21 L CA 55.468 - 21 L CB 42.274 - 21 L CG 26.538 - 21 L N 121.847 - 22 N HN 8.377 - 22 N HA 4.702 - 22 N C 175.817 - 22 N CA 52.812 - 22 N CB 39.949 - 22 N N 120.155 - 23 V HN 8.570 - 23 V HA 3.854 - 23 V C 177.269 - 23 V CA 65.757 - 23 V CB 31.793 - 23 V N 119.758 - 24 G HN 8.540 - 24 G HA2 3.850 - 24 G HA3 3.928 - 24 G C 177.183 - 24 G CA 47.040 - 24 G N 109.836 - 25 I HN 7.754 - 25 I HA 3.959 - 25 I C 177.765 - 25 I CA 62.915 - 25 I CB 36.983 - 25 I N 122.972 - 26 L HN 7.840 - 26 L HA 3.845 - 26 L C 179.142 - 26 L CA 58.679 - 26 L CB 41.546 - 26 L CG 27.271 - 26 L N 121.752 - 27 R HN 8.321 - 27 R HA 3.981 - 27 R C 178.743 - 27 R CA 58.890 - 27 R CB 29.609 - 27 R CG 27.354 - 27 R N 118.608 - 28 K HN 7.387 - 28 K HA 4.051 - 28 K C 179.360 - 28 K CA 59.034 - 28 K CB 32.493 - 28 K CG 25.531 - 28 K N 119.735 - 29 L HN 8.527 - 29 L HA 4.092 - 29 L C 179.714 - 29 L CA 58.547 - 29 L CB 41.548 - 29 L CG 26.405 - 29 L N 117.998 - 30 S HN 8.548 - 30 S HA 3.886 - 30 S C 175.494 - 30 S CA 63.147 - 30 S CB 62.573 - 30 S N 117.567 - 31 D HN 7.834 - 31 D HA 4.400 - 31 D C 178.320 - 31 D CA 57.016 - 31 D CB 39.952 - 31 D N 121.558 - 32 F HN 7.559 - 32 F HA 4.778 - 32 F C 177.994 - 32 F CA 59.337 - 32 F CB 41.679 - 32 F N 113.705 - 33 I HN 8.404 - 33 I HA 3.973 - 33 I C 173.581 - 33 I CA 64.336 - 33 I CB 39.083 - 33 I N 121.406 - 34 D HN 8.826 - 34 D HA 4.920 - 34 D C 175.119 - 34 D CA 59.075 - 34 D CB 37.698 - 34 D N 120.132 - 35 P HA 4.543 - 35 P C 177.522 - 35 P CA 64.479 - 35 P CB 31.587 - 35 P CG 28.662 - 36 Q HN 9.270 - 36 Q HA 3.993 - 36 Q C 175.321 - 36 Q CA 56.576 - 36 Q CB 26.231 - 36 Q CG 34.683 - 36 Q N 117.577 - 37 E HN 8.807 - 37 E HA 3.437 - 37 E C 177.802 - 37 E CA 57.469 - 37 E CB 27.508 - 37 E CG 37.163 - 37 E N 110.397 - 38 G HN 8.295 - 38 G HA2 3.605 - 38 G HA3 4.370 - 38 G C 176.506 - 38 G CA 48.960 - 38 G N 112.765 - 39 W HN 7.194 - 39 W HA 3.748 - 39 W C 176.107 - 39 W CA 57.571 - 39 W CB 27.920 - 39 W N 118.285 - 40 K HN 6.032 - 40 K HA 3.181 - 40 K C 177.752 - 40 K CA 59.729 - 40 K CB 32.040 - 40 K CG 24.985 - 40 K N 124.776 - 41 K HN 7.028 - 41 K HA 3.813 - 41 K C 178.864 - 41 K CA 58.986 - 41 K CB 32.781 - 41 K CG 25.475 - 41 K N 118.424 - 42 L HN 7.332 - 42 L HA 3.873 - 42 L C 176.591 - 42 L CA 57.428 - 42 L CB 41.556 - 42 L CG 27.051 - 42 L N 118.467 - 43 A HN 8.305 - 43 A HA 3.799 - 43 A C 179.892 - 43 A CA 55.625 - 43 A CB 18.074 - 43 A N 118.507 - 44 V HN 7.545 - 44 V HA 4.049 - 44 V C 175.611 - 44 V CA 63.913 - 44 V CB 31.586 - 44 V N 110.437 - 45 A HN 7.282 - 45 A HA 4.161 - 45 A C 177.317 - 45 A CA 52.711 - 45 A CB 19.516 - 45 A N 121.316 - 46 I HN 6.905 - 46 I HA 3.468 - 46 I C 174.814 - 46 I CA 63.117 - 46 I CB 38.222 - 46 I N 118.203 - 47 K HN 8.658 - 47 K HA 4.882 - 47 K C 178.501 - 47 K CA 52.990 - 47 K CB 33.975 - 47 K CG 24.412 - 47 K N 108.647 - 48 K HN 8.966 - 48 K HA 4.620 - 48 K C 176.989 - 48 K CA 55.955 - 48 K CB 31.916 - 48 K CG 25.731 - 48 K N 121.095 - 49 P HA 4.371 - 49 P CA 65.719 - 49 P CB 31.452 - 49 P CG 27.866 - 50 S HN 7.739 - 50 S HA 4.281 - 50 S C 175.594 - 50 S CA 58.679 - 50 S CB 63.726 - 51 G HN 8.410 - 51 G HA2 3.563 - 51 G HA3 4.535 - 51 G C 173.689 - 51 G CA 44.898 - 51 G N 111.368 - 52 D HN 7.701 - 52 D HA 4.604 - 52 D C 174.753 - 52 D CA 53.443 - 52 D CB 41.721 - 52 D N 119.488 - 53 D HN 8.678 - 53 D HA 4.327 - 53 D C 176.409 - 53 D CA 55.979 - 53 D CB 39.565 - 53 D N 122.964 - 54 R HN 8.084 - 54 R HA 3.632 - 54 R C 175.322 - 54 R CA 59.282 - 54 R CB 30.655 - 54 R CG 27.796 - 54 R N 123.418 - 55 Y HN 9.470 - 55 Y HA 4.985 - 55 Y C 174.592 - 55 Y CA 56.519 - 55 Y CB 39.158 - 55 Y N 119.414 - 56 N HN 10.423 - 56 N HA 4.993 - 56 N C 176.143 - 56 N CA 51.050 - 56 N CB 40.001 - 56 N N 123.834 - 57 Q HN 8.644 - 57 Q HA 4.021 - 57 Q C 177.837 - 57 Q CA 59.386 - 57 Q CB 28.128 - 57 Q CG 33.444 - 57 Q N 116.597 - 58 F HN 8.205 - 58 F HA 4.146 - 58 F C 178.519 - 58 F CA 61.113 - 58 F CB 37.971 - 58 F N 120.234 - 59 H HN 7.795 - 59 H HA 4.007 - 59 H C 178.042 - 59 H CA 60.456 - 59 H CB 31.916 - 59 H N 120.650 - 60 I HN 8.370 - 60 I HA 3.961 - 60 I C 177.979 - 60 I CA 65.208 - 60 I CB 36.765 - 60 I N 119.081 - 61 R HN 8.140 - 61 R HA 4.262 - 61 R C 179.397 - 61 R CA 59.309 - 61 R CB 30.022 - 61 R CG 27.734 - 61 R N 119.195 - 62 R HN 7.496 - 62 R HA 4.007 - 62 R C 179.271 - 62 R CA 59.396 - 62 R CB 29.194 - 62 R CG 27.468 - 62 R N 121.552 - 63 F HN 8.188 - 63 F HA 4.271 - 63 F C 177.897 - 63 F CA 59.531 - 63 F CB 39.001 - 63 F N 119.564 - 64 E HN 8.557 - 64 E HA 3.827 - 64 E C 179.094 - 64 E CA 59.780 - 64 E CB 30.227 - 64 E CG 37.385 - 64 E N 119.981 - 65 A HN 7.834 - 65 A HA 4.216 - 65 A C 180.485 - 65 A CA 54.461 - 65 A CB 17.786 - 65 A N 121.952 - 66 L HN 7.735 - 66 L HA 4.010 - 66 L C 179.808 - 66 L CA 57.381 - 66 L CB 41.062 - 66 L CG 26.473 - 66 L N 119.210 - 70 G HN 7.818 - 70 G HA2 3.799 - 70 G HA3 4.237 - 70 G C 174.439 - 70 G CA 45.693 - 70 G N 109.179 - 71 K HN 7.511 - 71 K HA 4.447 - 71 K C 174.970 - 71 K CA 54.584 - 71 K CB 34.100 - 71 K CG 25.316 - 71 K N 120.278 - 72 S HN 8.404 - 72 S HA 4.872 - 72 S C 174.925 - 72 S CA 53.893 - 72 S CB 63.457 - 72 S N 114.755 - 73 P HA 3.650 - 73 P C 177.305 - 73 P CA 64.799 - 73 P CB 30.921 - 73 P CG 27.052 - 74 T HN 8.795 - 74 T HA 3.362 - 74 T C 175.986 - 74 T CA 69.361 - 74 T CB 67.886 - 74 T N 115.757 - 75 C HN 7.476 - 75 C HA 3.679 - 75 C C 176.168 - 75 C CA 63.992 - 75 C CB 26.560 - 75 C N 118.978 - 76 E HN 7.607 - 76 E HA 4.029 - 76 E C 179.010 - 76 E CA 58.945 - 76 E CB 28.902 - 76 E CG 35.968 - 76 E N 118.353 - 77 L HN 8.528 - 77 L HA 3.674 - 77 L C 178.199 - 77 L CA 58.560 - 77 L CB 41.984 - 77 L CG 26.804 - 77 L N 123.252 - 78 L HN 8.433 - 78 L HA 4.188 - 78 L C 180.640 - 78 L CA 58.405 - 78 L CB 40.361 - 78 L CG 26.936 - 78 L N 118.108 - 79 F HN 8.502 - 79 F HA 4.452 - 79 F C 178.312 - 79 F CA 59.917 - 79 F CB 38.242 - 79 F N 121.224 - 80 D HN 8.070 - 80 D HA 4.452 - 80 D C 178.393 - 80 D CA 58.166 - 80 D CB 43.417 - 80 D N 119.542 - 81 W HN 9.775 - 81 W HA 4.573 - 81 W C 179.094 - 81 W CA 58.542 - 81 W CB 28.744 - 81 W N 122.768 - 82 G HN 8.680 - 82 G HA2 3.887 - 82 G HA3 3.887 - 82 G C 175.665 - 82 G CA 46.598 - 82 G N 106.473 - 83 T HN 7.434 - 83 T HA 4.172 - 83 T C 176.018 - 83 T CA 64.672 - 83 T CB 69.610 - 83 T N 112.710 - 84 T HN 8.113 - 84 T HA 4.443 - 84 T C 174.656 - 84 T CA 61.869 - 84 T CB 70.970 - 84 T N 112.592 - 85 N HN 7.986 - 85 N HA 4.306 - 85 N C 173.556 - 85 N CA 54.101 - 85 N CB 35.830 - 85 N N 115.236 - 86 C HN 7.031 - 86 C HA 4.563 - 86 C C 175.733 - 86 C CA 55.194 - 86 C CB 28.497 - 86 C N 114.200 - 87 T HN 9.140 - 87 T HA 5.083 - 87 T C 175.685 - 87 T CA 60.287 - 87 T CB 73.261 - 87 T N 113.707 - 88 V HN 9.160 - 88 V HA 3.444 - 88 V C 177.438 - 88 V CA 67.159 - 88 V CB 31.999 - 88 V N 120.963 - 89 G HN 9.187 - 89 G HA2 3.637 - 89 G HA3 3.929 - 89 G C 175.491 - 89 G CA 47.223 - 89 G N 108.283 - 90 D HN 7.709 - 90 D HA 4.469 - 90 D C 179.058 - 90 D CA 57.601 - 90 D CB 41.006 - 90 D N 122.229 - 91 L HN 8.073 - 91 L HA 4.428 - 91 L C 177.596 - 91 L CA 58.151 - 91 L CB 41.597 - 91 L CG 27.734 - 91 L N 120.896 - 92 V HN 9.156 - 92 V HA 3.429 - 92 V C 176.688 - 92 V CA 68.479 - 92 V CB 31.133 - 92 V N 120.692 - 93 D HN 8.083 - 93 D HA 4.403 - 93 D C 179.602 - 93 D CA 57.806 - 93 D CB 40.456 - 93 D N 118.584 - 94 L HN 7.465 - 94 L HA 4.062 - 94 L C 178.611 - 94 L CA 57.920 - 94 L CB 42.504 - 94 L CG 26.670 - 94 L N 119.327 - 95 L HN 8.654 - 95 L HA 3.851 - 95 L C 178.852 - 95 L CA 57.851 - 95 L CB 40.896 - 95 L CG 26.009 - 95 L N 118.758 - 96 V HN 8.540 - 96 V HA 3.332 - 96 V C 179.720 - 96 V CA 66.822 - 96 V CB 31.546 - 96 V N 118.161 - 97 Q HN 7.815 - 97 Q HA 4.043 - 97 Q C 178.260 - 97 Q CA 59.493 - 97 Q CB 28.991 - 97 Q CG 34.286 - 97 Q N 122.499 - 98 I HN 7.721 - 98 I HA 4.438 - 98 I C 173.786 - 98 I CA 61.066 - 98 I CB 36.736 - 98 I N 110.061 - 99 E HN 7.486 - 99 E HA 2.708 - 99 E C 175.177 - 99 E CA 57.084 - 99 E CB 25.819 - 99 E CG 36.897 - 99 E N 115.102 - 100 L HN 8.302 - 100 L HA 4.692 - 100 L C 175.818 - 100 L CA 52.275 - 100 L CB 40.749 - 100 L CG 26.936 - 100 L N 123.542 - 101 F HN 6.841 - 101 F HA 4.004 - 101 F C 178.042 - 101 F CA 60.405 - 101 F CB 38.796 - 101 F N 117.741 - 102 A HN 9.055 - 102 A HA 4.161 - 102 A C 177.620 - 102 A CA 56.713 - 102 A CB 15.070 - 102 A N 122.622 - 103 P HA 3.975 - 103 P C 176.148 - 103 P CA 64.416 - 103 P CB 30.186 - 103 P CG 28.377 - 104 A HN 6.611 - 104 A HA 3.916 - 104 A C 177.873 - 104 A CA 55.607 - 104 A CB 18.569 - 104 A N 120.023 - 105 T HN 8.060 - 105 T HA 3.760 - 105 T C 175.309 - 105 T CA 65.367 - 105 T CB 69.198 - 105 T N 112.814 - 106 L HN 7.087 - 106 L HA 4.004 - 106 L C 177.147 - 106 L CA 57.283 - 106 L CB 42.215 - 106 L CG 27.069 - 106 L N 120.370 - 107 L HN 6.816 - 107 L HA 4.130 - 107 L C 175.938 - 107 L CA 56.583 - 107 L CB 43.122 - 107 L CG 26.291 - 107 L N 115.518 - 108 L HN 7.472 - 108 L HA 4.903 - 108 L C 173.736 - 108 L CA 51.108 - 108 L CB 43.773 - 108 L CG 26.006 - 108 L N 114.874 - 109 P HA 4.364 - 109 P C 178.251 - 109 P CA 65.043 - 109 P CB 31.669 - 109 P CG 27.212 - 110 D HN 8.431 - 110 D HA 4.566 - 110 D C 176.482 - 110 D CA 54.559 - 110 D CB 40.361 - 110 D N 115.308 - 111 A HN 7.843 - 111 A HA 4.296 - 111 A C 177.075 - 111 A CA 52.778 - 111 A CB 20.258 - 111 A N 122.187 - 112 V HN 7.270 - 112 V HA 4.226 - 112 V C 173.784 - 112 V CA 59.815 - 112 V CB 32.740 - 112 V N 117.850 - 115 T HN 7.983 - 115 T HA 4.211 - 115 T C 174.632 - 115 T CA 62.060 - 115 T CB 69.610 - 115 T N 114.509 - 116 V HN 7.980 - 116 V HA 4.039 - 116 V C 175.999 - 116 V CA 62.363 - 116 V CB 32.647 - 116 V N 122.240 - 117 K HN 8.239 - 117 K HA 4.286 - 117 K C 176.313 - 117 K CA 56.342 - 117 K CB 32.987 - 117 K CG 24.678 - 117 K N 125.176 - 118 S HN 8.197 - 118 S HA 4.413 - 118 S C 173.885 - 118 S CA 57.990 - 118 S CB 63.949 - 118 S N 117.523 - 119 L HN 8.254 - 119 L HA 4.621 - 119 L C 174.828 - 119 L CA 53.011 - 119 L CB 41.679 - 119 L CG 29.194 - 119 L N 125.889 - 120 P HA 4.701 - 120 P CA 61.400 - 120 P CB 30.916 - 121 P HA 4.452 - 121 P C 177.040 - 121 P CA 63.112 - 121 P CB 31.999 - 121 P CG 27.383 - 122 S HN 8.395 - 122 S HA 4.450 - 122 S C 174.677 - 122 S CA 58.281 - 122 S CB 64.195 - 122 S N 116.385 - 123 G HN 8.241 - 123 G HA2 4.171 - 123 G HA3 4.099 - 123 G C 171.745 - 123 G CA 44.656 - 123 G N 111.006 - 124 P HA 4.480 - 124 P CB 32.913 - -S2 -8 0.127080429152 M -9 0.21645455957 N -12 0.620530360804 L -13 0.723438537384 T -14 0.789171896405 P -15 0.817231486622 S -16 0.82979658434 T -17 0.817638655754 Y -18 0.805721224856 I -19 0.75125676059 R -20 0.662360696092 N -21 0.616338083105 L -22 0.628782939634 N -23 0.709854041224 V -24 0.786503079969 G -25 0.834097951398 I -26 0.865440517875 L -27 0.879092527992 R -28 0.88800232392 K -29 0.893042973447 L -30 0.896859530436 S -31 0.892772357602 D -32 0.889210729348 F -33 0.881195060161 I -34 0.874549379165 D -35 0.85687634372 P -36 0.862036550903 Q -37 0.872550532709 E -38 0.892865777733 G -39 0.896231174312 W -40 0.898125655074 K -41 0.894392387661 K -42 0.880975457716 L -43 0.856957316056 A -44 0.830297972496 V -45 0.839029144705 A -46 0.862123150605 I -47 0.890289666863 K -48 0.848199072584 K -49 0.797279818775 P -50 0.734771025139 S -51 0.740921743466 G -52 0.766190604486 D -53 0.827967723371 D -54 0.852723251799 R -55 0.867348077251 Y -56 0.874585803485 N -57 0.890405307335 Q -58 0.903889945824 F -59 0.912516214704 H -60 0.904519291795 I -61 0.893664061222 R -62 0.88692474086 R -63 0.881028890473 F -64 0.880697651177 E -65 0.868167211397 A -66 0.856654570543 L -70 0.706611283827 G -71 0.761657582396 K -72 0.84154046737 S -73 0.888721111837 P -74 0.92405601555 T -75 0.925726634683 C -76 0.914210853616 E -77 0.890389125815 L -78 0.884105710731 L -79 0.877013644681 F -80 0.874990655307 D -81 0.833895491573 W -82 0.765724130471 G -83 0.739559516305 T -84 0.748187241778 T -85 0.812512930172 N -86 0.852469965273 C -87 0.874656170365 T -88 0.884619515009 V -89 0.879625223445 G -90 0.890968543712 D -91 0.892721228541 L -92 0.907278594664 V -93 0.907178879258 D -94 0.904182320854 L -95 0.900989449533 L -96 0.902153061396 V -97 0.906237251012 Q -98 0.90628520253 I -99 0.909753021397 E -100 0.910384517918 L -101 0.910944307972 F -102 0.903953541464 A -103 0.887622107779 P -104 0.872712160564 A -105 0.856736627685 T -106 0.85615578236 L -107 0.852625598977 L -108 0.851648858711 L -109 0.802974337528 P -110 0.732059341848 D -111 0.591601494897 A -112 0.506257837369 V -115 0.375689039398 T -116 0.317040859563 V -117 0.289415109532 K -118 0.317332245998 S -119 0.363832063239 L -120 0.349845985681 P -121 0.319245720847 P -122 0.304949349502 S -123 0.285194923917 G -124 0.275200322188 P - -pH -7.50 diff --git a/train_model/shifts/10096.tab b/train_model/shifts/10096.tab deleted file mode 100644 index 4f3a924..0000000 --- a/train_model/shifts/10096.tab +++ /dev/null @@ -1,967 +0,0 @@ -REMARK 68 P C 177.251 38.110 21.515 -REMARK 68 P CA 65.255 38.110 21.515 -REMARK 69 L HN 7.658 43.637 21.515 -REMARK 69 L C 178.152 43.637 21.515 -REMARK 69 L CA 55.049 43.637 21.515 -REMARK 69 L CB 40.713 43.637 21.515 -REMARK 69 L N 116.398 43.637 21.515 -REMARK 70 G HN 8.276 38.807 21.515 -REMARK 70 G C 174.399 38.807 21.515 -REMARK 70 G CA 45.042 38.807 21.515 -REMARK 70 G N 107.849 38.807 21.515 -REMARK 144 Q HN 8.284 42.797 21.515 -REMARK 144 Q CA 55.467 42.797 21.515 -REMARK 144 Q CB 30.968 42.797 21.515 -REMARK 144 Q N 124.231 42.797 21.515 -REMARK 145 N HN 8.108 50.307 21.515 -REMARK 145 N N 129.293 50.307 21.515 -REMARK 146 G C 173.759 52.780 21.515 -REMARK 146 G CA 45.530 52.780 21.515 -REMARK 147 K HN 7.689 52.297 21.515 -REMARK 147 K C 174.797 52.297 21.515 -REMARK 147 K CA 54.585 52.297 21.515 -REMARK 147 K CB 33.365 52.297 21.515 -REMARK 147 K N 121.404 52.297 21.515 -REMARK 148 N HN 8.466 44.630 21.515 -REMARK 148 N C 173.911 44.630 21.515 -REMARK 148 N CA 52.583 44.630 21.515 -REMARK 148 N CB 39.813 44.630 21.515 -REMARK 148 N N 123.087 44.630 21.515 -REMARK 172 D HN 7.765 35.390 21.515 -REMARK 172 D C 177.694 35.390 21.515 -REMARK 172 D CA 52.906 35.390 21.515 -REMARK 172 D CB 40.202 35.390 21.515 -REMARK 172 D N 127.079 35.390 21.515 -REMARK 173 G HN 8.451 38.623 21.515 -REMARK 173 G C 174.614 38.623 21.515 -REMARK 173 G CA 45.970 38.623 21.515 -REMARK 173 G N 112.487 38.623 21.515 -REMARK 174 G HN 8.388 40.050 21.515 -REMARK 174 G C 173.427 40.050 21.515 -REMARK 174 G CA 45.677 40.050 21.515 -REMARK 174 G N 112.105 40.050 21.515 -REMARK 175 Q HN 8.566 35.963 21.515 -REMARK 175 Q C 175.139 35.963 21.515 -REMARK 175 Q CA 54.340 35.963 21.515 -REMARK 175 Q CB 30.696 35.963 21.515 -REMARK 175 Q N 121.359 35.963 21.515 - -DATA SEQUENCE MASVTTPKGP GKSPDSPQWR QHQQDVRNLN QYQTRGAFAY ISDQQKVYAR -DATA SEQUENCE FFWQQTGQDR YRLLLTNPLG STELELNAQP GNVQLVDNKG QRYTADDAEE -DATA SEQUENCE MIGKLTGMPI PLNSLRQWIL GLPGDATDYK LDDQYRLSEI TYSQNGKNWK -DATA SEQUENCE VVYGGYDTKT QPAMPANMEL TDGGQRIKLK MDNWIVK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 14 P C 176.060 - 14 P CA 63.728 - 14 P CB 32.189 - 15 D HN 8.138 - 15 D C 175.849 - 15 D CA 53.562 - 15 D CB 41.169 - 15 D N 119.551 - 16 S HN 7.934 - 16 S CA 56.746 - 16 S CB 64.023 - 16 S N 117.411 - 18 Q C 179.325 - 18 Q CA 59.663 - 18 Q CB 27.453 - 19 W HN 7.340 - 19 W C 178.434 - 19 W CA 57.623 - 19 W CB 31.411 - 19 W N 122.339 - 20 R HN 7.741 - 20 R C 179.252 - 20 R CA 60.081 - 20 R CB 29.391 - 20 R N 120.115 - 21 Q HN 8.188 - 21 Q C 176.850 - 21 Q CA 58.231 - 21 Q CB 28.228 - 21 Q N 119.455 - 22 H HN 7.903 - 22 H C 176.854 - 22 H CA 60.541 - 22 H CB 30.352 - 22 H N 120.298 - 23 Q HN 7.513 - 23 Q C 177.907 - 23 Q CA 59.198 - 23 Q CB 30.714 - 23 Q N 113.862 - 24 Q HN 7.440 - 24 Q C 177.498 - 24 Q CA 58.578 - 24 Q CB 28.270 - 24 Q N 118.526 - 25 D HN 8.522 - 25 D C 179.486 - 25 D CA 56.950 - 25 D CB 39.932 - 25 D N 120.665 - 26 V HN 7.750 - 26 V C 179.808 - 26 V CA 66.231 - 26 V N 119.613 - 27 R HN 8.232 - 27 R C 176.531 - 27 R CA 58.897 - 27 R CB 30.174 - 27 R N 120.835 - 28 N HN 7.733 - 28 N C 176.391 - 28 N CA 53.222 - 28 N CB 38.523 - 28 N N 117.003 - 29 L HN 6.969 - 29 L C 174.816 - 29 L CA 55.049 - 29 L CB 41.874 - 29 L N 121.992 - 30 N HN 9.450 - 30 N C 174.822 - 30 N CA 54.890 - 30 N CB 42.311 - 30 N N 117.134 - 31 Q HN 8.280 - 31 Q C 173.283 - 31 Q CA 54.850 - 31 Q CB 32.494 - 31 Q N 119.557 - 32 Y HN 8.922 - 32 Y C 175.835 - 32 Y CA 55.539 - 32 Y CB 41.730 - 32 Y N 119.712 - 33 Q HN 9.190 - 33 Q C 173.956 - 33 Q CA 54.849 - 33 Q CB 32.873 - 33 Q N 122.719 - 34 T HN 9.070 - 34 T C 171.008 - 34 T CA 59.601 - 34 T CB 69.376 - 34 T N 120.126 - 35 R HN 7.559 - 35 R C 174.096 - 35 R CA 53.120 - 35 R CB 33.128 - 35 R N 120.943 - 36 G HN 7.380 - 36 G C 172.292 - 36 G CA 45.626 - 36 G N 107.558 - 37 A HN 9.059 - 37 A C 175.008 - 37 A CA 51.688 - 37 A CB 21.785 - 37 A N 128.007 - 38 F HN 9.181 - 38 F C 173.407 - 38 F CA 55.981 - 38 F CB 42.798 - 38 F N 124.839 - 39 A HN 8.287 - 39 A C 174.072 - 39 A CA 50.686 - 39 A CB 22.269 - 39 A N 131.506 - 40 Y HN 8.814 - 40 Y C 173.561 - 40 Y CA 56.395 - 40 Y CB 41.923 - 40 Y N 123.615 - 41 I HN 8.574 - 41 I C 174.000 - 41 I CA 60.249 - 41 I CB 41.244 - 41 I N 127.310 - 42 S HN 8.347 - 42 S CA 56.223 - 42 S CB 66.777 - 42 S N 123.185 - 43 D C 177.055 - 43 D CA 56.800 - 43 D CB 40.019 - 44 Q HN 8.115 - 44 Q C 175.856 - 44 Q CA 56.619 - 44 Q CB 30.351 - 44 Q N 116.158 - 45 Q HN 7.582 - 45 Q C 173.189 - 45 Q CA 55.623 - 45 Q CB 31.465 - 45 Q N 118.221 - 46 K HN 8.276 - 46 K C 175.482 - 46 K CA 55.496 - 46 K CB 34.526 - 46 K N 123.018 - 47 V HN 9.289 - 47 V C 173.569 - 47 V CA 61.815 - 47 V CB 35.949 - 47 V N 125.977 - 48 Y HN 8.442 - 48 Y C 175.284 - 48 Y CA 56.376 - 48 Y CB 39.792 - 48 Y N 126.272 - 49 A HN 9.267 - 49 A C 176.861 - 49 A CA 51.399 - 49 A CB 22.897 - 49 A N 125.474 - 50 R HN 8.652 - 50 R C 176.046 - 50 R CA 54.770 - 50 R CB 29.931 - 50 R N 120.970 - 51 F HN 8.936 - 51 F C 172.843 - 51 F CA 54.491 - 51 F CB 44.289 - 51 F N 120.151 - 52 F HN 8.844 - 52 F C 172.899 - 52 F CA 56.395 - 52 F CB 41.923 - 52 F N 123.762 - 53 W HN 8.698 - 53 W C 174.114 - 53 W CA 55.886 - 53 W CB 31.902 - 53 W N 129.806 - 54 Q HN 8.343 - 54 Q C 173.753 - 54 Q CA 54.158 - 54 Q CB 32.254 - 54 Q N 126.879 - 55 Q HN 9.478 - 55 Q C 174.796 - 55 Q CA 55.300 - 55 Q CB 32.392 - 55 Q N 128.962 - 56 T HN 8.786 - 56 T C 174.539 - 56 T CA 61.557 - 56 T CB 70.673 - 56 T N 123.600 - 57 G HN 8.675 - 57 G C 172.769 - 57 G CA 45.073 - 57 G N 114.858 - 58 Q HN 8.544 - 58 Q C 177.756 - 58 Q CA 56.322 - 58 Q CB 29.797 - 58 Q N 117.310 - 59 D HN 8.171 - 59 D C 174.999 - 59 D CA 54.445 - 59 D CB 42.559 - 59 D N 115.248 - 60 R HN 7.112 - 60 R C 174.314 - 60 R CA 54.824 - 60 R CB 32.325 - 60 R N 119.012 - 61 Y HN 8.012 - 61 Y C 171.789 - 61 Y CA 55.949 - 61 Y CB 39.809 - 61 Y N 119.356 - 62 R HN 8.541 - 62 R C 173.088 - 62 R CA 53.896 - 62 R CB 34.134 - 62 R N 121.861 - 63 L HN 8.780 - 63 L C 173.773 - 63 L CA 52.797 - 63 L CB 45.321 - 63 L N 126.058 - 64 L HN 9.121 - 64 L C 176.041 - 64 L CA 53.758 - 64 L CB 46.220 - 64 L N 128.468 - 65 L HN 9.099 - 65 L C 176.853 - 65 L CA 53.273 - 65 L CB 44.132 - 65 L N 124.937 - 66 T HN 9.273 - 66 T C 173.790 - 66 T CA 60.125 - 66 T CB 71.655 - 66 T N 117.186 - 67 N HN 8.628 - 67 N CA 51.771 - 67 N CB 37.938 - 67 N N 122.765 - 71 S HN 7.729 - 71 S CA 57.408 - 71 S CB 63.814 - 71 S N 117.297 - 74 L C 174.289 - 74 L CA 54.866 - 74 L CB 45.393 - 75 E HN 8.747 - 75 E C 173.790 - 75 E CA 55.155 - 75 E CB 32.386 - 75 E N 125.525 - 76 L HN 9.344 - 76 L C 174.143 - 76 L CA 53.764 - 76 L CB 45.957 - 76 L N 130.587 - 77 N HN 9.057 - 77 N C 172.915 - 77 N CA 52.758 - 77 N CB 41.387 - 77 N N 125.207 - 78 A HN 8.926 - 78 A C 174.814 - 78 A CA 51.564 - 78 A CB 20.965 - 78 A N 129.102 - 79 Q HN 7.957 - 79 Q CA 53.204 - 79 Q CB 29.860 - 79 Q N 120.207 - 80 P C 178.181 - 80 P CA 64.968 - 81 G HN 8.812 - 81 G C 174.122 - 81 G CA 45.490 - 81 G N 115.050 - 82 N HN 7.908 - 82 N C 171.887 - 82 N CA 54.557 - 82 N CB 40.728 - 82 N N 118.820 - 83 V HN 8.604 - 83 V C 173.793 - 83 V CA 60.792 - 83 V CB 33.057 - 83 V N 126.434 - 84 Q HN 8.523 - 84 Q C 174.348 - 84 Q CA 53.951 - 84 Q CB 32.465 - 84 Q N 124.969 - 85 L HN 9.019 - 85 L C 174.621 - 85 L CA 54.068 - 85 L CB 46.369 - 85 L N 127.113 - 86 V HN 9.207 - 86 V C 175.889 - 86 V CA 60.966 - 86 V CB 34.119 - 86 V N 126.767 - 87 D HN 8.350 - 87 D C 177.759 - 87 D CA 52.226 - 87 D CB 42.550 - 87 D N 126.481 - 88 N HN 8.285 - 88 N C 176.696 - 88 N CA 54.713 - 88 N CB 37.239 - 88 N N 116.100 - 89 K HN 8.140 - 89 K C 177.380 - 89 K CA 55.099 - 89 K CB 32.590 - 89 K N 120.478 - 90 G HN 8.058 - 90 G C 174.519 - 90 G CA 44.773 - 90 G N 109.869 - 91 Q HN 8.482 - 91 Q C 173.617 - 91 Q CA 55.657 - 91 Q CB 28.649 - 91 Q N 123.593 - 92 R HN 7.773 - 92 R C 175.808 - 92 R CA 54.851 - 92 R CB 32.460 - 92 R N 122.476 - 93 Y HN 9.246 - 93 Y C 175.237 - 93 Y CA 56.475 - 93 Y CB 41.789 - 93 Y N 124.258 - 94 T HN 8.474 - 94 T C 173.447 - 94 T CA 60.833 - 94 T CB 71.444 - 94 T N 116.750 - 95 A HN 8.673 - 95 A C 175.519 - 95 A CA 51.977 - 95 A CB 20.692 - 95 A N 127.330 - 96 D HN 8.130 - 96 D C 175.672 - 96 D CA 54.723 - 96 D CB 41.475 - 96 D N 117.068 - 97 D HN 7.399 - 97 D C 175.827 - 97 D CA 53.064 - 97 D CB 43.469 - 97 D N 118.937 - 98 A HN 9.086 - 98 A C 178.770 - 98 A CA 55.465 - 98 A CB 20.193 - 98 A N 128.730 - 99 E HN 7.979 - 99 E C 179.608 - 99 E CA 59.969 - 99 E CB 29.215 - 99 E N 117.013 - 100 E HN 8.211 - 100 E C 179.238 - 100 E CA 58.735 - 100 E CB 29.356 - 100 E N 122.491 - 101 M HN 7.655 - 101 M C 178.048 - 101 M CA 58.423 - 101 M CB 33.423 - 101 M N 116.785 - 102 I HN 8.262 - 102 I C 178.927 - 102 I CA 64.963 - 102 I N 119.075 - 103 G HN 7.589 - 103 G C 175.979 - 103 G CA 46.527 - 103 G N 112.380 - 104 K HN 7.691 - 104 K C 177.401 - 104 K CA 58.833 - 104 K CB 32.759 - 104 K N 122.144 - 105 L HN 7.956 - 105 L C 178.612 - 105 L CA 56.555 - 105 L CB 42.354 - 105 L N 115.783 - 106 T HN 7.374 - 106 T C 175.683 - 106 T CA 61.554 - 106 T CB 72.265 - 106 T N 105.316 - 107 G HN 7.414 - 107 G C 172.851 - 107 G CA 45.119 - 107 G N 110.798 - 108 M HN 7.528 - 108 M CA 52.360 - 108 M CB 34.798 - 108 M N 118.968 - 109 P C 175.707 - 109 P CA 61.551 - 109 P CB 27.869 - 110 I HN 7.856 - 110 I CA 59.007 - 110 I CB 39.382 - 110 I N 122.909 - 111 P C 176.396 - 111 P CA 61.854 - 112 L HN 8.311 - 112 L C 176.486 - 112 L CA 58.213 - 112 L CB 43.100 - 112 L N 125.860 - 113 N HN 9.508 - 113 N C 177.862 - 113 N CA 55.760 - 113 N CB 37.066 - 113 N N 115.603 - 114 S HN 6.922 - 114 S C 175.176 - 114 S CA 60.333 - 114 S CB 61.158 - 114 S N 114.735 - 115 L HN 8.032 - 115 L C 175.257 - 115 L CA 57.435 - 115 L CB 42.475 - 115 L N 124.692 - 116 R HN 6.959 - 116 R C 174.989 - 116 R CA 57.877 - 116 R CB 28.436 - 116 R N 112.908 - 117 Q HN 6.705 - 117 Q C 177.166 - 117 Q CA 57.706 - 117 Q CB 28.364 - 117 Q N 115.462 - 118 W HN 8.021 - 118 W C 181.887 - 118 W CA 57.144 - 118 W CB 29.024 - 118 W N 120.728 - 119 I HN 9.334 - 119 I C 171.759 - 119 I N 123.725 - 120 L HN 6.627 - 120 L C 177.814 - 120 L CA 52.663 - 120 L CB 41.440 - 120 L N 112.838 - 121 G HN 7.983 - 121 G C 172.914 - 121 G CA 43.778 - 121 G N 103.932 - 122 L HN 7.181 - 122 L CA 50.374 - 122 L CB 42.347 - 122 L N 117.456 - 123 P C 178.431 - 123 P CA 63.873 - 123 P CB 31.710 - 124 G HN 7.902 - 124 G C 174.924 - 124 G CA 45.739 - 124 G N 110.742 - 125 D HN 8.677 - 125 D C 176.017 - 125 D CA 54.009 - 125 D CB 40.600 - 125 D N 126.861 - 126 A HN 7.679 - 126 A C 177.377 - 126 A CA 53.412 - 126 A CB 20.381 - 126 A N 122.784 - 127 T HN 8.401 - 127 T C 174.526 - 127 T CA 61.843 - 127 T CB 70.238 - 127 T N 111.857 - 128 D HN 8.511 - 128 D C 173.085 - 128 D CA 53.060 - 128 D CB 40.606 - 128 D N 126.178 - 129 Y HN 7.143 - 129 Y C 173.635 - 129 Y CA 55.153 - 129 Y CB 40.340 - 129 Y N 117.611 - 130 K HN 8.800 - 130 K C 175.197 - 130 K CA 54.308 - 130 K CB 36.831 - 130 K N 118.731 - 131 L HN 8.451 - 131 L C 177.396 - 131 L CA 52.442 - 131 L CB 44.246 - 131 L N 122.093 - 132 D HN 8.885 - 132 D C 178.761 - 132 D CA 51.833 - 132 D CB 40.852 - 132 D N 121.215 - 133 D HN 7.956 - 133 D C 176.023 - 133 D CA 55.779 - 133 D CB 40.107 - 133 D N 115.783 - 134 Q HN 8.063 - 134 Q C 174.640 - 134 Q CA 54.604 - 134 Q CB 28.008 - 134 Q N 118.833 - 135 Y HN 7.455 - 135 Y CA 60.289 - 135 Y CB 34.043 - 135 Y N 113.236 - 136 R HN 7.456 - 136 R C 175.837 - 136 R CA 53.343 - 136 R CB 31.253 - 136 R N 114.444 - 137 L HN 8.348 - 137 L C 177.468 - 137 L CA 56.611 - 137 L CB 42.580 - 137 L N 122.368 - 138 S HN 8.950 - 138 S C 175.125 - 138 S CA 58.777 - 138 S CB 65.123 - 138 S N 117.672 - 139 E HN 7.521 - 139 E C 174.305 - 139 E CA 55.129 - 139 E CB 34.584 - 139 E N 120.555 - 140 I HN 8.994 - 140 I C 175.472 - 140 I CA 60.961 - 140 I CB 43.058 - 140 I N 122.344 - 141 T HN 8.523 - 141 T C 173.280 - 141 T CA 62.008 - 141 T CB 70.388 - 141 T N 123.087 - 142 Y HN 9.154 - 142 Y C 173.280 - 142 Y CA 57.305 - 142 Y CB 42.150 - 142 Y N 128.576 - 143 S HN 8.162 - 143 S C 173.470 - 143 S CA 56.682 - 143 S CB 64.045 - 143 S N 124.087 - 149 W HN 8.882 - 149 W C 175.682 - 149 W CA 57.156 - 149 W CB 31.864 - 149 W N 122.208 - 150 K HN 9.091 - 150 K C 175.703 - 150 K CA 54.576 - 150 K CB 34.124 - 150 K N 123.977 - 151 V HN 8.981 - 151 V C 174.987 - 151 V CA 60.408 - 151 V CB 33.713 - 151 V N 127.956 - 152 V HN 8.771 - 152 V C 175.465 - 152 V CA 60.944 - 152 V CB 35.303 - 152 V N 124.751 - 153 Y HN 8.320 - 153 Y C 176.365 - 153 Y CA 57.532 - 153 Y CB 38.696 - 153 Y N 126.670 - 154 G HN 8.214 - 154 G C 174.452 - 154 G CA 44.775 - 154 G N 113.443 - 155 G HN 7.332 - 155 G C 171.900 - 155 G CA 44.530 - 155 G N 106.685 - 156 Y HN 8.790 - 156 Y C 174.530 - 156 Y CA 58.289 - 156 Y CB 41.525 - 156 Y N 120.587 - 157 D HN 9.745 - 157 D C 177.043 - 157 D CA 53.336 - 157 D CB 41.281 - 157 D N 124.091 - 158 T HN 8.144 - 158 T C 175.822 - 158 T CA 61.498 - 158 T CB 68.397 - 158 T N 114.566 - 159 K HN 8.658 - 159 K C 177.576 - 159 K CA 58.030 - 159 K CB 31.826 - 159 K N 123.074 - 160 T HN 7.144 - 160 T C 171.948 - 160 T CA 60.923 - 160 T CB 70.842 - 160 T N 112.588 - 161 Q HN 7.707 - 161 Q CA 52.197 - 161 Q CB 30.440 - 161 Q N 121.646 - 162 P C 174.177 - 162 P CA 62.372 - 162 P CB 34.427 - 163 A HN 8.230 - 163 A C 176.195 - 163 A CA 52.685 - 163 A CB 19.343 - 163 A N 121.843 - 164 M HN 6.895 - 164 M CA 50.582 - 164 M CB 29.300 - 164 M N 117.351 - 165 P C 174.616 - 165 P CA 64.348 - 165 P CB 32.652 - 166 A HN 8.786 - 166 A C 178.197 - 166 A CA 52.187 - 166 A CB 20.371 - 166 A N 123.359 - 167 N HN 7.188 - 167 N C 174.272 - 167 N CA 53.173 - 167 N CB 41.233 - 167 N N 114.550 - 168 M HN 9.147 - 168 M C 173.494 - 168 M CA 55.184 - 168 M CB 38.180 - 168 M N 121.104 - 169 E HN 8.505 - 169 E C 174.343 - 169 E CA 55.092 - 169 E CB 33.122 - 169 E N 121.601 - 170 L HN 9.430 - 170 L C 176.052 - 170 L CA 54.544 - 170 L CB 44.576 - 170 L N 125.798 - 171 T HN 9.212 - 171 T C 172.256 - 171 T CA 60.049 - 171 T CB 71.861 - 171 T N 115.363 - 176 R HN 8.625 - 176 R C 173.775 - 176 R CA 54.626 - 176 R CB 33.952 - 176 R N 123.171 - 177 I HN 9.186 - 177 I C 174.563 - 177 I CA 59.740 - 177 I CB 40.941 - 177 I N 124.230 - 178 K HN 9.101 - 178 K C 174.782 - 178 K CA 54.902 - 178 K CB 35.121 - 178 K N 126.943 - 179 L HN 8.565 - 179 L C 175.318 - 179 L CA 54.206 - 179 L CB 44.997 - 179 L N 123.544 - 180 K HN 8.616 - 180 K C 174.834 - 180 K CA 55.832 - 180 K CB 35.236 - 180 K N 124.521 - 181 M HN 8.768 - 181 M C 176.128 - 181 M CA 57.533 - 181 M CB 32.778 - 181 M N 129.715 - 182 D HN 9.481 - 182 D C 176.402 - 182 D CA 55.757 - 182 D CB 41.694 - 182 D N 124.583 - 183 N HN 7.128 - 183 N C 172.912 - 183 N CA 53.152 - 183 N CB 41.198 - 183 N N 112.843 - 184 W HN 8.952 - 184 W C 175.950 - 184 W CA 57.620 - 184 W CB 33.588 - 184 W N 123.137 - 185 I HN 9.210 - 185 I C 176.316 - 185 I CA 61.739 - 185 I CB 40.732 - 185 I N 122.503 - 186 V HN 8.609 - 186 V C 174.475 - 186 V CA 58.698 - 186 V CB 35.133 - 186 V N 121.697 - 187 K HN 8.407 - 187 K CA 58.013 - 187 K CB 35.191 - 187 K N 127.448 - -S2 -14 0.701636364959 P -15 0.736407402775 D -16 0.796576065033 S -18 0.895917556031 Q -19 0.894216837061 W -20 0.902057380461 R -21 0.901905141898 Q -22 0.916227121583 H -23 0.9181685525 Q -24 0.922243121574 Q -25 0.918895963141 D -26 0.896446296672 V -27 0.858370480225 R -28 0.832609606117 N -29 0.834983817634 L -30 0.853185999439 N -31 0.869751580992 Q -32 0.88192148428 Y -33 0.900115991927 Q -34 0.911519988598 T -35 0.909098398945 R -36 0.896115786398 G -37 0.893051794893 A -38 0.898090718972 F -39 0.905016077032 A -40 0.904385911223 Y -41 0.900481187304 I -42 0.887455328971 S -43 0.871076636154 D -44 0.823445924902 Q -45 0.820270738707 Q -46 0.809516713645 K -47 0.841712177515 V -48 0.823359699236 Y -49 0.844395716222 A -50 0.855408025076 R -51 0.893987966816 F -52 0.896200154126 F -53 0.89744675716 W -54 0.882881953359 Q -55 0.858850844759 Q -56 0.798372086634 T -57 0.768454142265 G -58 0.771878483542 Q -59 0.826570877001 D -60 0.874368457643 R -61 0.905014583215 Y -62 0.914980355051 R -63 0.913515788792 L -64 0.896859735627 L -65 0.85921755036 L -66 0.797535383105 T -67 0.707829074073 N -71 0.82911797531 S -74 0.88347251857 L -75 0.887663403043 E -76 0.894954671533 L -77 0.876046902736 N -78 0.851284872378 A -79 0.79537370101 Q -80 0.784295853082 P -81 0.794235794441 G -82 0.846291765994 N -83 0.874731220407 V -84 0.884460735238 Q -85 0.886378733109 L -86 0.876721017279 V -87 0.859536988657 D -88 0.804256039708 N -89 0.757896966852 K -90 0.729197166099 G -91 0.756085401061 Q -92 0.787828856647 R -93 0.822023917584 Y -94 0.820417045636 T -95 0.829174017422 A -96 0.835379046308 D -97 0.860390775782 D -98 0.881446773809 A -99 0.900172043403 E -100 0.900109524144 E -101 0.890506396615 M -102 0.872151216054 I -103 0.844529578578 G -104 0.819567612657 K -105 0.800671175059 L -106 0.79931493342 T -107 0.811252551862 G -108 0.816462874934 M -109 0.809647478373 P -110 0.781217104814 I -111 0.795756506793 P -112 0.825746853664 L -113 0.87382153435 N -114 0.879444925796 S -115 0.880633087012 L -116 0.887370443771 R -117 0.900594596515 Q -118 0.909827703411 W -119 0.904354404917 I -120 0.888398739805 L -121 0.852202690011 G -122 0.819413324898 L -123 0.784407418618 P -124 0.773162274171 G -125 0.747652948586 D -126 0.717634840916 A -127 0.731022978712 T -128 0.7835243025 D -129 0.867995431773 Y -130 0.891616948196 K -131 0.888075076708 L -132 0.878559822049 D -133 0.875533054986 D -134 0.876012440006 Q -135 0.872292842421 Y -136 0.833081452626 R -137 0.800818342208 L -138 0.792055436331 S -139 0.816121068112 E -140 0.838962404266 I -141 0.842779857523 T -142 0.849073509773 Y -143 0.840720448194 S -149 0.772726490453 W -150 0.814775845822 K -151 0.83217619241 V -152 0.780126734731 V -153 0.716643397635 Y -154 0.698335314239 G -155 0.735885879257 G -156 0.785261922787 Y -157 0.800324779771 D -158 0.792379325039 T -159 0.807094074837 K -160 0.834649317201 T -161 0.849899581949 Q -162 0.857472802614 P -163 0.852021205573 A -164 0.86211152606 M -165 0.838902768956 P -166 0.834438344217 A -167 0.834412665678 N -168 0.858417742528 M -169 0.867607336908 E -170 0.87782389123 L -171 0.889580338205 T -176 0.888286931608 R -177 0.879944465149 I -178 0.866598584875 K -179 0.845993409614 L -180 0.844516798707 K -181 0.852477274758 M -182 0.871050595702 D -183 0.85087983167 N -184 0.813203652455 W -185 0.77639665099 I -186 0.753152296347 V -187 0.747126593975 K - -pH -6.90 diff --git a/train_model/shifts/10104.tab b/train_model/shifts/10104.tab deleted file mode 100644 index 4e1943e..0000000 --- a/train_model/shifts/10104.tab +++ /dev/null @@ -1,833 +0,0 @@ - -DATA SEQUENCE GSSGSSGMSQ LGSRGRLWLQ SPTGGPPPIF LPSDGQALVL GRGPLTQVTD -DATA SEQUENCE RKCSRNQVEL IADPESRTVA VKQLGVNPST VGVQELKPGL SGSLSLGDVL -DATA SEQUENCE YLVNGLYPLT LRWSGPSSG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 G HA2 3.925 - 1 G HA3 3.925 - 1 G CA 43.521 - 2 S HA 4.590 - 2 S C 174.772 - 2 S CA 58.350 - 2 S CB 64.008 - 3 S HN 8.588 - 3 S HA 4.521 - 3 S C 175.087 - 3 S CA 58.631 - 3 S CB 63.862 - 3 S N 118.156 - 4 G HN 8.480 - 4 G HA2 4.041 - 4 G HA3 4.041 - 4 G C 174.432 - 4 G CA 45.468 - 4 G N 110.943 - 5 S HN 8.291 - 5 S HA 4.541 - 5 S C 174.978 - 5 S CA 58.420 - 5 S CB 63.820 - 5 S N 115.818 - 6 S HN 8.452 - 6 S HA 4.527 - 6 S C 175.208 - 6 S CA 58.772 - 6 S CB 63.802 - 6 S N 117.921 - 7 G HN 8.438 - 7 G HA2 3.991 - 7 G HA3 3.991 - 7 G C 174.407 - 7 G CA 45.536 - 7 G N 110.670 - 8 M HN 8.196 - 8 M HA 4.511 - 8 M C 176.663 - 8 M CA 55.685 - 8 M CB 32.907 - 8 M CG 32.037 - 8 M N 119.748 - 9 S HN 8.351 - 9 S HA 4.423 - 9 S C 174.796 - 9 S CA 58.754 - 9 S CB 63.603 - 9 S N 116.919 - 10 Q HN 8.458 - 10 Q HA 4.366 - 10 Q C 176.275 - 10 Q CA 55.983 - 10 Q CB 29.193 - 10 Q CG 33.856 - 10 Q N 122.109 - 11 L HN 8.246 - 11 L HA 4.295 - 11 L C 178.179 - 11 L CA 55.829 - 11 L CB 42.318 - 11 L CG 26.927 - 11 L N 122.742 - 12 G HN 8.423 - 12 G HA2 3.992 - 12 G HA3 3.992 - 12 G C 174.565 - 12 G CA 45.561 - 12 G N 109.190 - 13 S HN 8.198 - 13 S HA 4.484 - 13 S C 174.832 - 13 S CA 58.843 - 13 S CB 63.861 - 13 S N 115.246 - 14 R HN 8.333 - 14 R HA 4.531 - 14 R C 176.603 - 14 R CA 56.211 - 14 R CB 31.270 - 14 R CG 27.240 - 14 R N 121.703 - 15 G HN 8.253 - 15 G HA2 3.765 - 15 G HA3 3.718 - 15 G C 172.406 - 15 G CA 44.958 - 15 G N 108.330 - 16 R HN 7.999 - 16 R HA 4.693 - 16 R C 174.953 - 16 R CA 54.895 - 16 R CB 34.542 - 16 R CG 26.413 - 16 R N 117.507 - 17 L HN 9.067 - 17 L HA 5.497 - 17 L C 176.202 - 17 L CA 53.750 - 17 L CB 44.442 - 17 L CG 27.184 - 17 L N 123.352 - 18 W HN 8.849 - 18 W HA 5.199 - 18 W C 172.844 - 18 W CA 54.488 - 18 W CB 31.042 - 18 W N 118.295 - 19 L HN 9.023 - 19 L HA 4.901 - 19 L C 175.827 - 19 L CA 52.436 - 19 L CB 44.411 - 19 L CG 26.215 - 19 L N 117.168 - 20 Q HN 9.376 - 20 Q HA 4.809 - 20 Q C 175.825 - 20 Q CA 54.552 - 20 Q CB 31.806 - 20 Q CG 33.252 - 20 Q N 127.638 - 21 S HN 9.492 - 21 S HA 5.113 - 21 S C 171.372 - 21 S CA 58.713 - 21 S CB 62.813 - 21 S N 127.920 - 22 P HA 4.560 - 22 P C 175.426 - 22 P CA 62.735 - 22 P CB 32.411 - 22 P CG 28.134 - 23 T HN 8.320 - 23 T HA 3.992 - 23 T C 175.426 - 23 T CA 65.010 - 23 T CB 69.045 - 23 T N 116.949 - 24 G HN 9.058 - 24 G HA2 4.367 - 24 G HA3 3.769 - 24 G C 174.856 - 24 G CA 45.117 - 24 G N 117.059 - 25 G HN 8.446 - 25 G HA2 4.435 - 25 G HA3 3.899 - 25 G C 171.056 - 25 G CA 44.412 - 25 G N 109.652 - 26 P HA 4.643 - 26 P CA 62.170 - 26 P CB 31.329 - 26 P CG 26.859 - 27 P HA 4.747 - 27 P CA 61.708 - 27 P CB 30.535 - 27 P CG 27.190 - 28 P HA 4.300 - 28 P C 175.498 - 28 P CA 64.178 - 28 P CB 33.397 - 28 P CG 27.127 - 29 I HN 7.908 - 29 I HA 4.306 - 29 I C 175.815 - 29 I CA 60.244 - 29 I CB 40.953 - 29 I N 124.007 - 30 F HN 8.917 - 30 F HA 4.601 - 30 F C 175.863 - 30 F CA 59.089 - 30 F CB 39.717 - 30 F N 126.586 - 31 L HN 8.425 - 31 L HA 4.797 - 31 L C 175.475 - 31 L CA 51.685 - 31 L CB 40.232 - 31 L CG 28.268 - 31 L N 123.071 - 32 P HA 4.594 - 32 P C 178.042 - 32 P CA 63.495 - 32 P CB 33.139 - 32 P CG 27.389 - 33 S HN 9.024 - 33 S HA 4.705 - 33 S C 173.813 - 33 S CA 59.106 - 33 S CB 64.484 - 33 S N 118.342 - 34 D HN 8.417 - 34 D HA 4.686 - 34 D C 176.978 - 34 D CA 53.679 - 34 D CB 40.789 - 34 D N 118.914 - 35 G HN 8.777 - 35 G HA2 3.739 - 35 G HA3 4.201 - 35 G C 174.189 - 35 G CA 45.539 - 35 G N 108.370 - 36 Q HN 7.536 - 36 Q HA 4.206 - 36 Q C 174.892 - 36 Q CA 56.174 - 36 Q CB 29.912 - 36 Q CG 34.561 - 36 Q N 118.549 - 37 A HN 8.430 - 37 A HA 4.730 - 37 A C 177.694 - 37 A CA 51.742 - 37 A CB 20.110 - 37 A N 124.364 - 38 L HN 9.072 - 38 L HA 4.742 - 38 L C 174.941 - 38 L CA 53.847 - 38 L CB 45.977 - 38 L CG 27.561 - 38 L N 123.782 - 39 V HN 8.749 - 39 V HA 4.984 - 39 V C 175.656 - 39 V CA 61.433 - 39 V CB 32.407 - 39 V N 128.722 - 40 L HN 8.601 - 40 L HA 5.074 - 40 L C 176.918 - 40 L CA 52.288 - 40 L CB 47.340 - 40 L CG 26.713 - 40 L N 123.266 - 41 G HN 7.473 - 41 G HA2 3.445 - 41 G HA3 4.463 - 41 G C 171.618 - 41 G CA 46.583 - 41 G N 107.639 - 42 R HN 8.195 - 42 R HA 4.031 - 42 R C 174.784 - 42 R CA 56.689 - 42 R CB 31.018 - 42 R CG 26.892 - 42 R N 129.099 - 43 G HN 8.142 - 43 G HA2 4.741 - 43 G HA3 3.862 - 43 G C 172.343 - 43 G CA 45.019 - 43 G N 114.763 - 44 P HA 4.376 - 44 P C 177.727 - 44 P CA 64.149 - 44 P CB 32.420 - 44 P CG 27.010 - 45 L HN 7.987 - 45 L HA 4.291 - 45 L C 177.476 - 45 L CA 57.954 - 45 L CB 42.242 - 45 L CG 27.256 - 45 L N 120.353 - 46 T HN 7.817 - 46 T HA 4.128 - 46 T C 175.620 - 46 T CA 61.609 - 46 T CB 70.134 - 46 T N 103.218 - 47 Q HN 8.137 - 47 Q HA 3.762 - 47 Q C 174.226 - 47 Q CA 57.750 - 47 Q CB 25.620 - 47 Q CG 34.466 - 47 Q N 114.570 - 48 V HN 7.611 - 48 V HA 3.791 - 48 V C 176.603 - 48 V CA 62.701 - 48 V CB 33.075 - 48 V N 120.379 - 49 T HN 8.710 - 49 T HA 4.288 - 49 T C 174.274 - 49 T CA 60.810 - 49 T CB 69.643 - 49 T N 116.580 - 50 D HN 6.600 - 50 D HA 4.305 - 50 D C 177.476 - 50 D CA 54.322 - 50 D CB 41.369 - 50 D N 124.274 - 51 R HN 8.906 - 51 R HA 3.933 - 51 R C 177.682 - 51 R CA 58.193 - 51 R CB 29.401 - 51 R CG 28.035 - 51 R N 127.212 - 52 K HN 9.023 - 52 K HA 4.019 - 52 K C 177.197 - 52 K CA 57.785 - 52 K CB 32.117 - 52 K CG 25.804 - 52 K N 118.350 - 53 C HN 8.158 - 53 C HA 4.094 - 53 C C 173.364 - 53 C CA 58.457 - 53 C CB 27.846 - 53 C N 119.682 - 54 S HN 8.432 - 54 S HA 4.581 - 54 S C 176.663 - 54 S CA 59.435 - 54 S CB 62.994 - 54 S N 123.855 - 55 R HN 9.565 - 55 R HA 4.195 - 55 R C 176.615 - 55 R CA 60.688 - 55 R CB 29.893 - 55 R CG 27.836 - 55 R N 127.636 - 56 N HN 8.374 - 56 N HA 4.629 - 56 N C 171.885 - 56 N CA 50.646 - 56 N CB 37.931 - 56 N N 117.127 - 57 Q HN 7.718 - 57 Q HA 4.267 - 57 Q C 177.621 - 57 Q CA 58.173 - 57 Q CB 29.011 - 57 Q CG 32.893 - 57 Q N 120.993 - 58 V HN 8.270 - 58 V HA 5.337 - 58 V C 172.553 - 58 V CA 58.716 - 58 V CB 36.803 - 58 V N 110.626 - 59 E HN 9.225 - 59 E HA 4.849 - 59 E C 174.735 - 59 E CA 55.089 - 59 E CB 34.031 - 59 E CG 38.155 - 59 E N 122.008 - 60 L HN 9.446 - 60 L HA 5.518 - 60 L C 176.299 - 60 L CA 54.306 - 60 L CB 44.126 - 60 L CG 28.845 - 60 L N 129.188 - 61 I HN 8.670 - 61 I HA 4.313 - 61 I C 176.238 - 61 I CA 61.322 - 61 I CB 40.886 - 61 I N 120.584 - 62 A HN 9.863 - 62 A HA 4.581 - 62 A C 176.287 - 62 A CA 52.390 - 62 A CB 21.217 - 62 A N 133.404 - 63 D HN 8.947 - 63 D HA 5.289 - 63 D C 174.601 - 63 D CA 50.904 - 63 D CB 41.776 - 63 D N 119.881 - 64 P HA 4.293 - 64 P C 177.097 - 64 P CA 64.889 - 64 P CB 32.694 - 64 P CG 27.663 - 65 E HN 8.156 - 65 E HA 4.135 - 65 E C 177.512 - 65 E CA 59.195 - 65 E CB 29.375 - 65 E CG 36.373 - 65 E N 116.932 - 66 S HN 7.297 - 66 S HA 4.327 - 66 S C 174.613 - 66 S CA 58.560 - 66 S CB 63.902 - 66 S N 110.864 - 67 R HN 8.094 - 67 R HA 3.572 - 67 R C 173.947 - 67 R CA 57.708 - 67 R CB 26.656 - 67 R CG 27.183 - 67 R N 117.824 - 68 T HN 7.473 - 68 T HA 5.119 - 68 T C 173.328 - 68 T CA 59.201 - 68 T CB 73.758 - 68 T N 105.820 - 69 V HN 8.689 - 69 V HA 4.539 - 69 V C 173.886 - 69 V CA 60.475 - 69 V CB 36.616 - 69 V N 118.077 - 70 A HN 8.584 - 70 A HA 4.745 - 70 A C 176.603 - 70 A CA 51.795 - 70 A CB 19.902 - 70 A N 130.886 - 71 V HN 8.575 - 71 V HA 4.823 - 71 V C 173.486 - 71 V CA 60.652 - 71 V CB 34.032 - 71 V N 122.998 - 72 K HN 9.128 - 72 K HA 5.149 - 72 K C 176.554 - 72 K CA 54.278 - 72 K CB 35.979 - 72 K CG 24.758 - 72 K N 127.474 - 73 Q HN 8.671 - 73 Q HA 4.474 - 73 Q C 175.063 - 73 Q CA 57.514 - 73 Q CB 29.447 - 73 Q CG 34.669 - 73 Q N 126.562 - 74 L HN 8.410 - 74 L HA 4.661 - 74 L C 178.482 - 74 L CA 54.641 - 74 L CB 43.136 - 74 L CG 26.957 - 74 L N 128.068 - 75 G HN 8.054 - 75 G HA2 3.847 - 75 G HA3 4.401 - 75 G C 172.346 - 75 G CA 44.693 - 75 G N 105.490 - 76 V HN 7.565 - 76 V HA 3.941 - 76 V C 176.760 - 76 V CA 64.763 - 76 V CB 32.671 - 76 V N 116.302 - 77 N HN 9.053 - 77 N HA 5.112 - 77 N C 172.999 - 77 N CA 51.278 - 77 N CB 38.082 - 77 N N 121.638 - 78 P HA 4.550 - 78 P C 179.569 - 78 P CA 64.431 - 78 P CB 33.106 - 78 P CG 28.242 - 79 S HN 8.546 - 79 S HA 4.690 - 79 S C 172.540 - 79 S CA 58.983 - 79 S CB 65.172 - 79 S N 123.205 - 80 T HN 8.473 - 80 T HA 5.124 - 80 T C 172.819 - 80 T CA 61.878 - 80 T CB 71.030 - 80 T N 117.757 - 81 V HN 9.012 - 81 V HA 4.366 - 81 V C 175.875 - 81 V CA 60.515 - 81 V CB 32.494 - 81 V N 127.136 - 82 G HN 9.344 - 82 G HA2 3.918 - 82 G HA3 4.355 - 82 G C 174.141 - 82 G CA 47.513 - 82 G N 118.969 - 83 V HN 8.616 - 83 V HA 4.413 - 83 V C 176.008 - 83 V CA 60.951 - 83 V CB 31.971 - 83 V N 120.491 - 84 Q HN 8.301 - 84 Q HA 4.502 - 84 Q C 173.740 - 84 Q CA 55.081 - 84 Q CB 30.364 - 84 Q CG 33.580 - 84 Q N 124.136 - 85 E HN 8.862 - 85 E HA 4.605 - 85 E C 176.760 - 85 E CA 56.856 - 85 E CB 31.064 - 85 E CG 37.897 - 85 E N 130.091 - 86 L HN 8.730 - 86 L HA 4.594 - 86 L C 173.935 - 86 L CA 54.138 - 86 L CB 42.679 - 86 L CG 27.220 - 86 L N 127.123 - 87 K HN 6.830 - 87 K HA 4.694 - 87 K C 173.727 - 87 K CA 53.988 - 87 K CB 33.851 - 87 K CG 25.489 - 87 K N 114.835 - 88 P HA 3.956 - 88 P C 177.897 - 88 P CA 65.487 - 88 P CB 31.198 - 88 P CG 28.042 - 89 G HN 9.058 - 89 G HA2 3.648 - 89 G HA3 4.367 - 89 G C 174.007 - 89 G CA 45.487 - 89 G N 112.593 - 90 L HN 8.343 - 90 L HA 4.688 - 90 L C 175.584 - 90 L CA 54.437 - 90 L CB 43.587 - 90 L CG 27.188 - 90 L N 122.273 - 91 S HN 8.176 - 91 S HA 6.081 - 91 S C 174.322 - 91 S CA 57.258 - 91 S CB 66.855 - 91 S N 113.643 - 92 G HN 9.222 - 92 G HA2 4.608 - 92 G HA3 3.614 - 92 G C 172.601 - 92 G CA 44.323 - 92 G N 109.319 - 93 S HN 8.777 - 93 S HA 5.357 - 93 S C 173.013 - 93 S CA 57.302 - 93 S CB 64.788 - 93 S N 116.459 - 94 L HN 9.293 - 94 L HA 4.589 - 94 L C 175.401 - 94 L CA 53.785 - 94 L CB 46.309 - 94 L CG 26.049 - 94 L N 127.312 - 95 S HN 9.117 - 95 S HA 4.809 - 95 S C 174.007 - 95 S CA 57.186 - 95 S CB 64.503 - 95 S N 119.309 - 96 L HN 8.493 - 96 L HA 3.591 - 96 L C 178.398 - 96 L CA 57.697 - 96 L CB 41.126 - 96 L CG 26.272 - 96 L N 121.218 - 97 G HN 8.989 - 97 G HA2 3.294 - 97 G HA3 4.296 - 97 G C 173.656 - 97 G CA 45.134 - 97 G N 112.215 - 98 D HN 8.313 - 98 D HA 4.768 - 98 D C 174.165 - 98 D CA 53.997 - 98 D CB 42.920 - 98 D N 121.433 - 99 V HN 8.065 - 99 V HA 4.342 - 99 V C 174.092 - 99 V CA 61.269 - 99 V CB 34.137 - 99 V N 118.631 - 100 L HN 9.007 - 100 L HA 5.047 - 100 L C 174.238 - 100 L CA 52.225 - 100 L CB 45.073 - 100 L CG 27.928 - 100 L N 128.586 - 101 Y HN 9.409 - 101 Y HA 4.531 - 101 Y C 176.821 - 101 Y CA 57.232 - 101 Y CB 36.848 - 101 Y N 125.255 - 102 L HN 8.255 - 102 L HA 3.854 - 102 L C 178.082 - 102 L CA 59.410 - 102 L CB 43.525 - 102 L CG 27.195 - 102 L N 124.657 - 103 V HN 7.616 - 103 V HA 4.583 - 103 V C 172.565 - 103 V CA 61.672 - 103 V CB 33.922 - 103 V N 110.474 - 104 N HN 8.515 - 104 N HA 4.293 - 104 N C 174.432 - 104 N CA 54.358 - 104 N CB 37.839 - 104 N N 122.223 - 105 G HN 8.838 - 105 G HA2 2.975 - 105 G HA3 3.678 - 105 G C 172.418 - 105 G CA 46.050 - 105 G N 103.928 - 106 L HN 8.277 - 106 L HA 4.360 - 106 L C 174.844 - 106 L CA 53.081 - 106 L CB 44.814 - 106 L CG 25.696 - 106 L N 122.315 - 107 Y HN 8.116 - 107 Y HA 4.336 - 107 Y C 171.590 - 107 Y CA 56.786 - 107 Y CB 35.279 - 107 Y N 111.126 - 108 P HA 4.646 - 108 P C 178.648 - 108 P CA 61.886 - 108 P CB 33.278 - 108 P CG 26.973 - 109 L HN 9.072 - 109 L HA 4.783 - 109 L C 175.305 - 109 L CA 53.468 - 109 L CB 46.557 - 109 L CG 26.819 - 109 L N 123.780 - 110 T HN 8.905 - 110 T HA 4.809 - 110 T C 174.856 - 110 T CA 62.221 - 110 T CB 70.287 - 110 T N 118.785 - 111 L HN 8.251 - 111 L HA 4.374 - 111 L C 174.589 - 111 L CA 56.244 - 111 L CB 41.489 - 111 L CG 26.911 - 111 L N 127.669 - 112 R HN 9.047 - 112 R HA 4.336 - 112 R C 173.183 - 112 R CA 52.957 - 112 R CB 32.918 - 112 R CG 25.354 - 112 R N 128.209 - 113 W HN 8.243 - 113 W HA 5.579 - 113 W C 176.287 - 113 W CA 55.917 - 113 W CB 34.061 - 113 W N 118.674 - 114 S HN 8.525 - 114 S HA 4.690 - 114 S C 172.430 - 114 S CA 57.221 - 114 S CB 65.432 - 114 S N 122.574 - -S2 -1 0.0617421670182 G -2 0.0823580831088 S -3 0.104094553835 S -4 0.127080429152 G -5 0.127080429152 S -6 0.127080429152 S -7 0.127080429152 G -8 0.127080429152 M -9 0.133568090459 S -10 0.143741970582 Q -11 0.143741970582 L -12 0.163846600387 G -13 0.252683627332 S -14 0.428972359529 R -15 0.670778419128 G -16 0.817659675596 R -17 0.88350847637 L -18 0.911678881845 W -19 0.91256772553 L -20 0.897462780328 Q -21 0.880488072077 S -22 0.850312426208 P -23 0.819965279753 T -24 0.777533726548 G -25 0.738737281159 G -26 0.694529024999 P -27 0.677154464872 P -28 0.664999928124 P -29 0.691531617452 I -30 0.703414599241 F -31 0.728929192342 L -32 0.712278140015 P -33 0.68701178495 S -34 0.646816226679 D -35 0.618429608163 G -36 0.656193882152 Q -37 0.730188867473 A -38 0.841420968656 L -39 0.881218353414 V -40 0.88892518097 L -41 0.872966331044 G -42 0.83696521085 R -43 0.801911675514 G -44 0.760106525099 P -45 0.774098788339 L -46 0.788274776346 T -47 0.811879931092 Q -48 0.794160964751 V -49 0.800319823977 T -50 0.823817394884 D -51 0.832728029312 R -52 0.812540319896 K -53 0.799617491394 C -54 0.814526941646 S -55 0.839914456854 R -56 0.869931287542 N -57 0.886910068841 Q -58 0.912803183717 V -59 0.890374480135 E -60 0.865758041087 L -61 0.807101923869 I -62 0.779079963653 A -63 0.7667435082 D -64 0.765691567197 P -65 0.795383951891 E -66 0.823886548196 S -67 0.881435298133 R -68 0.89036670607 T -69 0.888377889366 V -70 0.877618123675 A -71 0.875865677759 V -72 0.85479663758 K -73 0.814607751177 Q -74 0.784603280182 L -75 0.759615120695 G -76 0.754553487174 V -77 0.744782971754 N -78 0.770400533895 P -79 0.800060566776 S -80 0.831027836999 T -81 0.828190980667 V -82 0.814184663324 G -83 0.796364464776 V -84 0.797562791946 Q -85 0.80918506482 E -86 0.830894598633 L -87 0.829112383084 K -88 0.819417191554 P -89 0.818536729184 G -90 0.836478952716 L -91 0.864595424185 S -92 0.871927137341 G -93 0.868712693542 S -94 0.857725839007 L -95 0.844483220648 S -96 0.828851924658 L -97 0.810564133554 G -98 0.822324113884 D -99 0.84071881614 V -100 0.870155468259 L -101 0.870803336428 Y -102 0.87102863791 L -103 0.865967302316 V -104 0.85329137778 N -105 0.847170315545 G -106 0.841279497959 L -107 0.856560561402 Y -108 0.85872448862 P -109 0.853845463005 L -110 0.842929702449 T -111 0.847498247174 L -112 0.86412231549 R -113 0.873068934626 W -114 0.874335494142 S - -pH -6.00 diff --git a/train_model/shifts/10137.tab b/train_model/shifts/10137.tab deleted file mode 100644 index eed9882..0000000 --- a/train_model/shifts/10137.tab +++ /dev/null @@ -1,724 +0,0 @@ -REMARK 90 S CA 57.923 56.943 33.950 -REMARK 90 S HA 4.450 56.943 33.950 -REMARK 90 S CB 64.692 56.943 33.950 -REMARK 166 Q N 124.792 58.190 33.950 -REMARK 166 Q HN 8.307 58.190 33.950 -REMARK 166 Q CA 55.888 58.190 33.950 -REMARK 166 Q HA 4.342 58.190 33.950 -REMARK 166 Q CB 29.475 58.190 33.950 -REMARK 166 Q CG 33.618 58.190 33.950 -REMARK 167 E N 128.308 64.427 33.950 -REMARK 167 E HN 8.061 64.427 33.950 -REMARK 167 E CA 57.959 64.427 33.950 -REMARK 167 E HA 4.119 64.427 33.950 -REMARK 167 E CB 31.028 64.427 33.950 -REMARK 167 E CG 36.725 64.427 33.950 - -DATA SEQUENCE GSQGHDTVQP NFQQDKFLGR WYSAGLASNS SWFREKKAVL YMcKTVVAPS -DATA SEQUENCE TEGGLNLTST FLRKNQCETK IMVLQPAGAP GHYTYSSPHS GSIHSVSVVE -DATA SEQUENCE ANYDEYALLF SRGTKGPGQD FRMATLYSRT QTLKDELKEK FTTFSKAQGL -DATA SEQUENCE TEEDIVFLPQ PDKCIQE -DATA SEQUENCE TEEDIVFLPQ PDKCIQE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 36 K HA 4.169 - 36 K CB 32.582 - 36 K CG 24.814 - 37 K N 118.571 - 37 K HN 7.492 - 37 K CA 60.031 - 37 K HA 3.347 - 37 K CB 31.546 - 37 K CG 23.778 - 38 A N 118.141 - 38 A HN 7.949 - 38 A CA 53.557 - 38 A HA 4.188 - 38 A CB 19.117 - 39 V N 110.323 - 39 V HN 7.891 - 39 V CA 59.917 - 39 V HA 4.473 - 39 V CB 31.778 - 40 L N 121.405 - 40 L HN 6.741 - 40 L CA 54.334 - 40 L HA 4.351 - 40 L CB 42.940 - 41 Y N 117.383 - 41 Y HN 7.813 - 41 Y CA 56.406 - 41 Y HA 4.794 - 41 Y CB 41.904 - 42 M N 121.075 - 42 M HN 8.723 - 42 M CA 57.860 - 42 M HA 4.345 - 42 M CB 36.725 - 44 K CA 56.262 - 44 K HA 4.471 - 44 K CB 34.408 - 44 K CG 29.223 - 45 T N 125.527 - 45 T HN 9.338 - 45 T CA 61.585 - 45 T HA 5.012 - 45 T CB 71.943 - 46 V N 126.420 - 46 V HN 8.918 - 46 V CA 61.201 - 46 V HA 4.453 - 46 V CB 33.618 - 47 V N 130.551 - 47 V HN 9.309 - 47 V CA 61.585 - 47 V HA 4.671 - 47 V CB 32.582 - 48 A N 133.818 - 48 A HN 9.261 - 48 A CA 49.673 - 48 A HA 5.078 - 48 A CB 21.188 - 49 P CA 62.621 - 49 P HA 4.819 - 49 P CB 32.064 - 49 P CG 27.403 - 50 S N 117.722 - 50 S HN 8.032 - 50 S CA 55.370 - 50 S HA 4.883 - 50 S CB 65.210 - 51 T CA 68.318 - 51 T HA 4.310 - 51 T CB 64.692 - 52 E N 118.417 - 52 E HN 8.192 - 52 E CA 56.391 - 52 E HA 4.432 - 52 E CB 29.475 - 52 E CG 36.207 - 53 G N 106.527 - 53 G HN 7.747 - 53 G CA 45.224 - 53 G HA3 3.863 - 53 G HA2 4.432 - 54 G N 108.562 - 54 G HN 7.771 - 54 G CA 43.823 - 54 G HA3 4.149 - 54 G HA2 4.680 - 55 L N 120.282 - 55 L HN 8.309 - 55 L CA 53.298 - 55 L HA 5.085 - 55 L CB 47.601 - 56 N N 119.858 - 56 N HN 9.402 - 56 N CA 52.181 - 56 N HA 5.165 - 56 N CB 40.869 - 57 L N 127.212 - 57 L HN 9.286 - 57 L CA 54.334 - 57 L HA 5.366 - 57 L CB 42.933 - 58 T N 121.598 - 58 T HN 8.865 - 58 T CA 61.946 - 58 T HA 5.001 - 58 T CB 69.353 - 59 S N 125.683 - 59 S HN 9.442 - 59 S CA 57.609 - 59 S HA 4.807 - 59 S CB 65.352 - 60 T N 118.993 - 60 T HN 8.660 - 60 T CA 61.067 - 60 T HA 5.035 - 60 T CB 70.389 - 61 F N 125.167 - 61 F HN 8.920 - 61 F CA 56.771 - 61 F HA 4.921 - 61 F CB 40.869 - 62 L N 123.491 - 62 L HN 8.491 - 62 L CA 54.357 - 62 L HA 4.690 - 62 L CB 42.940 - 62 L CG 27.403 - 63 R N 122.718 - 63 R HN 8.311 - 63 R CA 55.575 - 63 R HA 4.334 - 63 R CB 32.157 - 64 K HA 3.921 - 65 N N 114.644 - 65 N HN 8.588 - 65 N CA 53.816 - 65 N HA 4.473 - 65 N CB 38.279 - 66 Q CA 55.260 - 66 Q HA 4.520 - 66 Q CB 32.064 - 66 Q CG 27.403 - 68 E N 122.959 - 68 E HN 8.661 - 68 E CA 55.370 - 68 E HA 4.553 - 68 E CB 32.064 - 68 E CG 36.207 - 69 T N 118.526 - 69 T HN 8.523 - 69 T CA 61.067 - 69 T HA 5.234 - 69 T CB 70.907 - 70 K N 125.983 - 70 K HN 8.962 - 70 K CA 54.837 - 70 K HA 4.479 - 70 K CB 35.891 - 70 K CG 24.814 - 71 I CA 60.031 - 71 I HA 5.002 - 71 I CB 40.351 - 72 M N 127.538 - 72 M HN 8.938 - 72 M CA 54.850 - 72 M HA 4.699 - 72 M CB 36.725 - 72 M CG 31.505 - 73 V N 125.991 - 73 V HN 8.532 - 73 V CA 62.139 - 73 V HA 4.677 - 73 V CB 32.922 - 74 L N 128.064 - 74 L HN 9.297 - 74 L CA 52.780 - 74 L HA 5.043 - 74 L CB 42.422 - 74 L CG 27.921 - 75 Q N 125.206 - 75 Q HN 9.380 - 75 Q CA 52.780 - 75 Q HA 5.013 - 75 Q CB 29.475 - 75 Q CG 33.618 - 76 P CA 64.174 - 76 P HA 4.310 - 76 P CB 32.064 - 76 P CG 26.885 - 77 A N 126.828 - 77 A HN 8.141 - 77 A CA 50.709 - 77 A HA 4.677 - 77 A CB 20.152 - 78 G N 108.562 - 78 G HN 8.018 - 78 G CA 45.780 - 78 G HA3 3.578 - 78 G HA2 4.188 - 79 A N 126.841 - 79 A HN 8.088 - 79 A CA 50.191 - 79 A HA 4.638 - 79 A CB 18.482 - 80 P CA 63.652 - 80 P HA 4.403 - 80 P CB 32.064 - 80 P CG 27.918 - 81 G N 111.660 - 81 G HN 8.202 - 81 G CA 44.611 - 81 G HA3 2.418 - 81 G HA2 3.659 - 82 H N 118.587 - 82 H HN 7.625 - 82 H CA 54.852 - 82 H HA 5.187 - 82 H CB 31.546 - 83 Y N 122.981 - 83 Y HN 9.254 - 83 Y CA 56.707 - 83 Y HA 5.403 - 83 Y CB 44.494 - 84 T N 112.176 - 84 T HN 9.460 - 84 T CA 60.031 - 84 T HA 5.463 - 84 T CB 71.943 - 91 G N 111.143 - 91 G HN 7.986 - 91 G CA 45.963 - 91 G HA3 3.781 - 91 G HA2 4.025 - 92 S N 115.327 - 92 S HN 7.783 - 92 S CA 58.512 - 92 S HA 4.453 - 92 S CB 64.251 - 93 I N 123.279 - 93 I HN 8.346 - 93 I CA 60.031 - 93 I HA 4.581 - 93 I CB 38.797 - 94 H N 127.638 - 94 H HN 9.194 - 95 S N 117.328 - 95 S HN 9.092 - 95 S CA 56.924 - 95 S HA 5.104 - 95 S CB 64.174 - 96 V CA 61.015 - 96 V HA 5.032 - 96 V CB 35.172 - 97 S N 121.039 - 97 S HN 9.012 - 97 S CA 56.128 - 97 S HA 5.607 - 97 S CB 65.728 - 98 V N 124.768 - 98 V HN 8.481 - 98 V CA 62.103 - 98 V HA 3.985 - 98 V CB 29.132 - 99 V N 128.859 - 99 V HN 8.338 - 99 V CA 65.022 - 99 V HA 3.679 - 99 V CB 32.582 - 100 E N 113.652 - 100 E HN 7.199 - 100 E CA 54.852 - 100 E HA 4.721 - 100 E CB 34.136 - 100 E CG 36.725 - 101 A N 124.286 - 101 A HN 8.700 - 101 A CA 52.274 - 101 A HA 4.292 - 101 A CB 21.697 - 105 E N 118.774 - 105 E HN 7.948 - 105 E CA 59.513 - 105 E HA 4.776 - 106 Y N 118.293 - 106 Y HN 9.324 - 106 Y CA 58.104 - 106 Y CB 42.286 - 107 A N 120.238 - 107 A HN 9.013 - 107 A CA 51.734 - 107 A HA 4.688 - 107 A CB 22.742 - 108 L N 123.351 - 108 L HN 8.921 - 108 L CA 53.818 - 108 L HA 5.223 - 108 L CB 43.976 - 108 L CG 27.921 - 109 L N 124.745 - 109 L HN 8.920 - 109 L CA 54.495 - 109 L HA 5.413 - 109 L CB 45.163 - 109 L CG 30.510 - 110 F N 121.389 - 110 F HN 9.189 - 110 F CA 56.300 - 110 F HA 5.665 - 110 F CB 43.458 - 111 S N 125.183 - 111 S HN 9.059 - 111 S CA 55.877 - 111 S HA 5.703 - 111 S CB 65.210 - 112 R N 120.248 - 112 R HN 8.675 - 112 R CA 53.298 - 112 R HA 5.019 - 112 R CB 34.045 - 112 R CG 26.367 - 113 G N 108.924 - 113 G HN 8.161 - 113 G CA 45.649 - 113 G HA3 4.025 - 113 G HA2 4.310 - 114 T N 112.636 - 114 T HN 8.470 - 114 T CA 60.550 - 114 T HA 4.415 - 114 T CB 69.871 - 115 K N 121.471 - 115 K HN 8.094 - 115 K CA 56.657 - 115 K HA 4.432 - 115 K CB 34.199 - 115 K CG 29.053 - 116 G N 112.176 - 116 G HN 8.521 - 116 G CA 44.684 - 116 G HA3 3.883 - 116 G HA2 4.500 - 119 Q N 119.422 - 119 Q HN 7.956 - 119 Q CA 57.445 - 119 Q HA 4.034 - 119 Q CB 28.997 - 119 Q CG 33.053 - 120 D N 118.574 - 120 D HN 8.466 - 120 D CA 54.334 - 120 D HA 4.637 - 120 D CB 40.869 - 121 F N 122.160 - 121 F HN 8.073 - 121 F CA 58.045 - 121 F HA 4.631 - 121 F CB 40.154 - 123 M N 121.877 - 123 M HN 8.515 - 123 M CA 54.852 - 123 M HA 5.180 - 123 M CB 37.761 - 123 M CG 31.546 - 124 A N 132.633 - 124 A HN 9.803 - 124 A CA 50.191 - 124 A HA 5.714 - 124 A CB 22.742 - 125 T N 118.218 - 125 T HN 9.192 - 125 T CA 62.103 - 125 T HA 4.947 - 125 T CB 71.425 - 126 L N 128.458 - 126 L HN 8.415 - 126 L CA 52.487 - 126 L HA 4.427 - 126 L CB 42.438 - 127 Y N 127.663 - 127 Y HN 9.371 - 127 Y CA 55.348 - 127 Y HA 5.677 - 127 Y CB 40.351 - 128 S N 113.421 - 128 S HN 9.739 - 128 S CA 55.370 - 128 S HA 5.979 - 128 S CB 65.728 - 129 R N 126.083 - 129 R HN 8.659 - 129 R CA 57.017 - 129 R HA 4.155 - 129 R CB 31.704 - 130 T N 108.349 - 130 T HN 8.225 - 130 T CA 59.513 - 130 T HA 4.825 - 130 T CB 70.907 - 131 Q CA 57.172 - 131 Q HA 3.721 - 131 Q CB 28.957 - 131 Q CG 33.618 - 132 T N 109.382 - 132 T HN 7.293 - 132 T CA 60.549 - 132 T HA 4.305 - 132 T CB 69.871 - 133 L N 124.355 - 133 L HN 8.513 - 133 L CA 53.298 - 133 L HA 4.604 - 133 L CB 44.494 - 133 L CG 26.745 - 134 K N 124.185 - 134 K HN 8.212 - 134 K CA 55.888 - 134 K HA 4.345 - 134 K CB 33.618 - 134 K CG 25.241 - 135 D N 124.379 - 135 D HN 8.932 - 135 D CA 57.959 - 135 D HA 4.119 - 135 D CB 39.833 - 136 E N 118.356 - 136 E HN 9.551 - 136 E CA 59.508 - 136 E HA 4.107 - 136 E CB 29.475 - 136 E CG 36.725 - 137 L N 119.624 - 137 L HN 7.240 - 137 L CA 56.406 - 137 L HA 4.066 - 137 L CB 41.386 - 137 L CG 27.403 - 138 K N 119.814 - 138 K HN 7.392 - 138 K CA 60.632 - 138 K HA 3.946 - 138 K CB 31.534 - 138 K CG 25.798 - 139 E N 119.823 - 139 E HN 7.864 - 139 E CA 59.520 - 139 E HA 4.066 - 139 E CB 28.904 - 140 K N 120.574 - 140 K HN 7.786 - 140 K CA 59.513 - 140 K HA 4.068 - 140 K CB 32.064 - 140 K CG 23.778 - 141 F N 119.056 - 141 F HN 8.557 - 141 F CA 61.585 - 141 F HA 4.387 - 141 F CB 39.833 - 142 T N 120.250 - 142 T HN 8.784 - 142 T CA 67.282 - 142 T HA 3.731 - 142 T CB 67.800 - 143 T N 118.592 - 143 T HN 8.597 - 143 T CA 66.764 - 143 T HA 3.731 - 143 T CB 68.318 - 144 F N 122.705 - 144 F HN 8.293 - 144 F CA 61.067 - 144 F HA 4.149 - 144 F CB 39.833 - 145 S N 115.719 - 145 S HN 8.035 - 145 S CA 63.656 - 145 S HA 3.282 - 145 S CB 62.103 - 146 K N 121.473 - 146 K HN 8.041 - 146 K CA 58.477 - 146 K HA 4.440 - 146 K CB 32.064 - 146 K CG 29.478 - 147 A N 123.496 - 147 A HN 7.701 - 147 A CA 53.816 - 147 A HA 4.065 - 147 A CB 17.045 - 148 Q N 113.873 - 148 Q HN 7.056 - 148 Q CA 52.780 - 148 Q HA 4.161 - 148 Q CB 26.885 - 148 Q CG 31.028 - 149 G N 106.345 - 149 G HN 7.644 - 149 G CA 45.271 - 149 G HA3 3.640 - 149 G HA2 4.085 - 150 L N 120.967 - 150 L HN 7.356 - 150 L CA 53.298 - 150 L HA 4.554 - 150 L CB 40.869 - 150 L CG 27.403 - 151 T N 111.812 - 151 T HN 9.062 - 151 T CA 60.031 - 151 T HA 4.580 - 151 T CB 71.425 - 152 E N 118.607 - 152 E HN 9.127 - 152 E CA 60.549 - 152 E HA 3.882 - 152 E CB 29.475 - 152 E CG 37.243 - 153 E N 115.804 - 153 E HN 8.125 - 153 E CA 57.959 - 153 E HA 4.147 - 153 E CB 29.475 - 153 E CG 36.725 - 154 D N 118.756 - 154 D HN 7.826 - 154 D CA 54.334 - 154 D HA 4.860 - 154 D CB 42.940 - 155 I N 117.351 - 155 I HN 7.114 - 155 I CA 61.082 - 155 I HA 4.332 - 155 I CB 40.282 - 156 V N 126.284 - 156 V HN 9.224 - 156 V CA 60.436 - 156 V HA 4.520 - 156 V CB 36.207 - 157 F N 124.737 - 157 F HN 8.680 - 157 F CA 57.959 - 157 F HA 5.017 - 157 F CB 38.279 - 158 L N 125.619 - 158 L HN 7.511 - 158 L CA 52.780 - 158 L HA 4.384 - 158 L CB 41.386 - 158 L CG 27.921 - 159 P CA 62.103 - 159 P HA 4.730 - 159 P CB 32.582 - 159 P CG 27.014 - 160 Q N 120.237 - 160 Q HN 8.646 - 160 Q CA 54.334 - 160 Q HA 4.583 - 160 Q CB 28.439 - 160 Q CG 34.136 - 161 P CA 63.138 - 161 P HA 4.270 - 161 P CB 32.064 - 161 P CG 27.403 - 162 D N 119.751 - 162 D HN 8.181 - 162 D CA 54.635 - 162 D HA 4.457 - 162 D CB 40.869 - 163 K N 120.664 - 163 K HN 8.016 - 163 K CA 56.250 - 163 K HA 4.229 - 163 K CB 33.100 - 163 K CG 24.814 - 165 I N 119.415 - 165 I HN 8.021 - 165 I CA 61.067 - 165 I HA 4.113 - 165 I CB 38.797 - -S2 -36 0.90309446309 K -37 0.901549723505 K -38 0.869901898372 A -39 0.861315612822 V -40 0.837725005173 L -41 0.84008389753 Y -42 0.818714289314 M -44 0.82288028518 K -45 0.849326031874 T -46 0.861400738802 V -47 0.868824019813 V -48 0.867745269474 A -49 0.876335469469 P -50 0.880559309424 S -51 0.872762732695 T -52 0.824936850024 E -53 0.817230705038 G -54 0.822970398818 G -55 0.869050199436 L -56 0.87625221668 N -57 0.880859106291 L -58 0.870860945007 T -59 0.863434851874 S -60 0.846852815937 T -61 0.80765928699 F -62 0.77069039819 L -63 0.737048977481 R -64 0.741123269879 K -65 0.743411040868 N -66 0.735196485626 Q -68 0.767255932765 E -69 0.828591987078 T -70 0.850554182555 K -71 0.860901257992 I -72 0.85237674158 M -73 0.85986595894 V -74 0.85884174494 L -75 0.844976916152 Q -76 0.803136603042 P -77 0.773347015354 A -78 0.705046508255 G -79 0.711171440144 A -80 0.725221675721 P -81 0.817383563132 G -82 0.860202859167 H -83 0.902734114163 Y -84 0.92121904041 T -91 0.544672447952 G -92 0.604669104833 S -93 0.734811709141 I -94 0.830827738777 H -95 0.876845959036 S -96 0.890255280169 V -97 0.889998843029 S -98 0.873894871354 V -99 0.86059478107 V -100 0.821799978962 E -101 0.767374478251 A -105 0.890002640286 E -106 0.887603616056 Y -107 0.892320462951 A -108 0.904225697108 L -109 0.919924300964 L -110 0.929074396916 F -111 0.920107687144 S -112 0.871949707567 R -113 0.71592276929 G -114 0.663354747097 T -115 0.647512031265 K -116 0.73564068017 G -119 0.715531674623 Q -120 0.684661526572 D -121 0.689792354638 F -123 0.856616275208 M -124 0.911302602095 A -125 0.910832040074 T -126 0.917492772439 L -127 0.923525314134 Y -128 0.924960946714 S -129 0.890402344258 R -130 0.863412419053 T -131 0.835602083058 Q -132 0.801435076288 T -133 0.806870054139 L -134 0.824697857432 K -135 0.880088576551 D -136 0.883686735992 E -137 0.882399162325 L -138 0.87979606448 K -139 0.8797931593 E -140 0.890525138534 K -141 0.904381222613 F -142 0.922760121596 T -143 0.930798210864 T -144 0.921948040982 F -145 0.909411513826 S -146 0.880097565602 K -147 0.85672730661 A -148 0.840514016679 Q -149 0.819484209772 G -150 0.831491141727 L -151 0.842043881492 T -152 0.872026152449 E -153 0.841864396961 E -154 0.828578539781 D -155 0.813136195755 I -156 0.814724775087 V -157 0.771060956967 F -158 0.713599369018 L -159 0.667875112342 P -160 0.654771695367 Q -161 0.660145535699 P -162 0.668442692626 D -163 0.617427481706 K -165 0.539577349399 I - -pH -6.50 diff --git a/train_model/shifts/1062.tab b/train_model/shifts/1062.tab deleted file mode 100644 index 9b926a4..0000000 --- a/train_model/shifts/1062.tab +++ /dev/null @@ -1,673 +0,0 @@ -REMARK 1 P CA 61.870 44.347 19.683 -REMARK 1 P HA 4.500 44.347 19.683 -REMARK 1 P CB 32.610 44.347 19.683 -REMARK 1 P CG 25.780 44.347 19.683 -REMARK 20 S CA 56.610 49.193 19.683 -REMARK 20 S HA 4.520 49.193 19.683 -REMARK 20 S CB 63.020 49.193 19.683 -REMARK 21 G CA 44.280 50.667 19.683 -REMARK 21 G HA2 3.970 50.667 19.683 -REMARK 21 G HA3 4.120 50.667 19.683 -REMARK 32 G CA 46.760 48.497 19.683 -REMARK 32 G HA2 3.770 48.497 19.683 -REMARK 32 G HA3 3.990 48.497 19.683 -REMARK 53 D CA 54.300 48.450 19.683 -REMARK 53 D HA 4.590 48.450 19.683 -REMARK 53 D CB 40.500 48.450 19.683 -REMARK 76 K CA 52.990 46.907 19.683 -REMARK 76 K HA 4.660 46.907 19.683 -REMARK 76 K CB 34.420 46.907 19.683 -REMARK 76 K CG 23.310 46.907 19.683 -REMARK 106 N CA 54.300 33.947 19.683 -REMARK 106 N HA 4.270 33.947 19.683 -REMARK 106 N CB 36.880 33.947 19.683 -REMARK 107 N CA 54.640 32.160 19.683 -REMARK 107 N HA 4.380 32.160 19.683 -REMARK 107 N CB 37.540 32.160 19.683 -REMARK 139 G CA 44.780 61.013 19.683 -REMARK 139 G HA2 3.780 61.013 19.683 -REMARK 139 G HA3 4.200 61.013 19.683 -REMARK 140 Q CA 56.280 53.200 19.683 -REMARK 140 Q HA 4.290 53.200 19.683 -REMARK 140 Q CB 29.320 53.200 19.683 -REMARK 140 Q CG 33.010 53.200 19.683 -REMARK 151 S CA 58.250 50.193 19.683 -REMARK 151 S HA 4.480 50.193 19.683 -REMARK 151 S CB 63.840 50.193 19.683 - -DATA SEQUENCE PVRSLNCTLR DSQQKSLVMS GPYELKALHL QGQDMEQQVV FSMSFVQGEE -DATA SEQUENCE SNDKIPVALG LKEKNLYLSC VLKDDKPTLQ LESVDPKNYP KKKMEKRFVF -DATA SEQUENCE NKIEINNKLE FESAQFPNWY ISTSQAENMP VFLGGTKGGQ DITDFTMQFV -DATA SEQUENCE SS - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 V CA 61.380 - 2 V HA 4.250 - 2 V CB 33.110 - 3 R CA 56.120 - 3 R HA 4.500 - 3 R CB 31.140 - 3 R CG 27.520 - 4 S CA 56.770 - 4 S HA 5.670 - 4 S CB 65.980 - 5 L CA 53.820 - 5 L HA 4.780 - 5 L CB 45.430 - 5 L CG 26.530 - 6 N CA 51.680 - 6 N HA 6.250 - 6 N CB 39.350 - 7 C CA 55.620 - 7 C HA 5.760 - 7 C CB 32.780 - 8 T CA 59.730 - 8 T HA 5.060 - 8 T CB 71.900 - 9 L CA 53.490 - 9 L HA 5.450 - 9 L CB 46.740 - 9 L CG 26.860 - 10 R CA 53.970 - 10 R HA 5.310 - 10 R CB 34.580 - 10 R CG 27.350 - 11 D CA 53.160 - 11 D HA 4.650 - 11 D CB 40.830 - 12 S CA 60.220 - 12 S HA 3.990 - 12 S CB 62.040 - 13 Q CA 54.800 - 13 Q HA 4.550 - 13 Q CB 28.340 - 13 Q CG 33.930 - 14 Q CA 57.110 - 14 Q HA 3.550 - 14 Q CB 25.050 - 14 Q CG 33.440 - 15 K CA 58.750 - 15 K HA 3.660 - 15 K CB 30.350 - 16 S CA 58.900 - 16 S HA 4.910 - 16 S CB 65.480 - 17 L CA 54.310 - 17 L HA 5.380 - 17 L CB 42.470 - 17 L CG 28.670 - 18 V CA 58.890 - 18 V HA 4.680 - 18 V CB 36.030 - 19 M CA 55.290 - 19 M HA 4.900 - 19 M CB 32.280 - 19 M CG 32.280 - 22 P CA 64.010 - 22 P HA 4.020 - 22 P CB 31.630 - 22 P CG 26.860 - 23 Y CA 55.790 - 23 Y HA 4.780 - 23 Y CB 39.190 - 24 E CA 55.620 - 24 E HA 4.670 - 24 E CB 34.260 - 24 E CG 36.880 - 25 L CA 52.990 - 25 L HA 5.240 - 25 L CB 45.430 - 25 L CG 26.210 - 26 K CA 54.960 - 26 K HA 5.170 - 26 K CB 37.380 - 26 K CG 25.290 - 27 A CA 50.380 - 27 A HA 6.160 - 27 A CB 21.760 - 28 L CA 55.290 - 28 L HA 4.870 - 28 L CB 44.290 - 28 L CG 27.520 - 29 H CA 59.240 - 29 H HA 4.690 - 29 H CB 27.680 - 30 L CA 53.490 - 30 L HA 4.670 - 30 L CB 44.770 - 30 L CG 26.210 - 31 Q CA 54.640 - 31 Q HA 4.530 - 31 Q CB 30.630 - 31 Q CG 33.270 - 33 Q CA 56.940 - 33 Q HA 4.270 - 33 Q CB 28.010 - 33 Q CG 33.440 - 34 D CA 54.960 - 34 D HA 4.750 - 34 D CB 40.830 - 35 M CA 57.270 - 35 M HA 4.210 - 35 M CB 31.790 - 35 M CG 31.300 - 36 E CA 57.590 - 36 E HA 4.220 - 36 E CB 29.000 - 36 E CG 35.740 - 37 Q CA 55.950 - 37 Q HA 4.210 - 37 Q CB 29.490 - 37 Q CG 34.100 - 38 Q CA 56.280 - 38 Q HA 4.420 - 38 Q CB 29.650 - 38 Q CG 34.420 - 39 V CA 62.030 - 39 V HA 3.780 - 39 V CB 32.430 - 40 V CA 61.730 - 40 V HA 4.240 - 40 V CB 32.780 - 41 F CA 57.110 - 41 F HA 5.040 - 41 F CB 40.990 - 42 S CA 56.280 - 42 S HA 5.160 - 42 S CB 63.510 - 43 M CA 53.980 - 43 M HA 5.300 - 43 M CB 35.240 - 43 M CG 34.750 - 44 S CA 56.780 - 44 S HA 5.360 - 44 S CB 65.150 - 45 F CA 58.580 - 45 F HA 4.770 - 45 F CB 37.870 - 46 V CA 60.220 - 46 V HA 4.660 - 46 V CB 33.130 - 47 Q CA 55.790 - 47 Q HA 4.440 - 47 Q CB 29.490 - 47 Q CG 33.770 - 48 G CA 44.940 - 48 G HA2 3.940 - 48 G HA3 4.120 - 49 E CA 56.280 - 49 E HA 4.350 - 49 E CB 29.650 - 49 E CG 36.070 - 50 E CA 55.950 - 50 E HA 4.500 - 50 E CB 30.640 - 50 E CG 36.070 - 51 S CA 57.270 - 51 S HA 4.630 - 51 S CB 64.170 - 52 N CA 54.300 - 52 N HA 4.600 - 52 N CB 38.200 - 54 K CA 55.290 - 54 K HA 4.720 - 54 K CB 34.420 - 54 K CG 24.720 - 55 I CA 56.930 - 55 I HA 4.860 - 55 I CB 40.340 - 56 P CA 62.360 - 56 P HA 5.370 - 56 P CB 31.790 - 56 P CG 27.190 - 57 V CA 58.420 - 57 V HA 5.640 - 57 V CB 37.050 - 58 A CA 50.690 - 58 A HA 5.420 - 58 A CB 23.080 - 59 L CA 53.490 - 59 L HA 4.860 - 59 L CB 45.270 - 59 L CG 26.530 - 60 G CA 42.480 - 60 G HA2 2.380 - 60 G HA3 4.150 - 61 L CA 54.150 - 61 L HA 4.460 - 61 L CB 40.670 - 61 L CG 28.670 - 62 K HA 3.840 - 63 E CA 58.250 - 63 E HA 3.980 - 63 E CB 28.340 - 63 E CG 33.770 - 64 K CA 54.640 - 64 K HA 4.480 - 64 K CB 34.750 - 64 K CG 24.230 - 65 N CA 53.820 - 65 N HA 4.410 - 65 N CB 36.720 - 66 L CA 52.990 - 66 L HA 5.340 - 66 L CB 47.900 - 66 L CG 22.880 - 67 Y CA 57.270 - 67 Y HA 4.960 - 67 Y CB 42.970 - 68 L CA 56.450 - 68 L HA 4.840 - 68 L CB 45.100 - 68 L CG 28.990 - 69 S CA 55.620 - 69 S HA 5.230 - 69 S CB 67.130 - 70 C CA 56.450 - 70 C HA 5.530 - 70 C CB 30.150 - 71 V CA 58.420 - 71 V HA 4.580 - 71 V CB 36.030 - 72 L CA 54.150 - 72 L HA 4.170 - 72 L CB 42.790 - 72 L CG 26.690 - 73 K CA 55.430 - 73 K HA 4.420 - 73 K CB 33.930 - 73 K CG 24.890 - 74 D CA 55.620 - 74 D HA 4.150 - 74 D CB 39.180 - 75 D CA 55.460 - 75 D HA 4.070 - 75 D CB 40.010 - 77 P CA 63.350 - 77 P HA 3.190 - 77 P CB 31.470 - 77 P CG 26.440 - 78 T CA 62.030 - 78 T HA 4.580 - 78 T CB 72.710 - 79 L CA 53.820 - 79 L HA 5.130 - 79 L CB 44.290 - 79 L CG 26.860 - 80 Q CA 53.490 - 80 Q HA 4.980 - 80 Q CB 32.120 - 80 Q CG 32.610 - 81 L CA 54.150 - 81 L HA 5.010 - 81 L CB 42.470 - 81 L CG 28.650 - 82 E CA 54.480 - 82 E HA 4.630 - 82 E CB 33.270 - 82 E CG 37.050 - 83 S CA 58.250 - 83 S HA 5.150 - 83 S CB 63.510 - 84 V CA 58.090 - 84 V HA 4.590 - 84 V CB 34.890 - 85 D CA 51.020 - 85 D HA 4.900 - 85 D CB 41.980 - 86 P CA 64.010 - 86 P HA 4.520 - 86 P CB 32.120 - 86 P CG 27.120 - 87 K CA 57.590 - 87 K HA 4.240 - 87 K CB 31.950 - 87 K CG 24.720 - 88 N CA 52.830 - 88 N HA 4.750 - 88 N CB 41.160 - 89 Y CA 56.120 - 89 Y HA 4.190 - 89 Y CB 41.320 - 90 P CA 62.690 - 90 P HA 4.250 - 90 P CB 34.100 - 90 P CG 24.640 - 91 K CA 55.460 - 91 K HA 4.420 - 92 K CA 59.230 - 92 K HA 4.000 - 92 K CB 32.610 - 92 K CG 25.050 - 93 K CA 54.150 - 93 K HA 4.610 - 93 K CB 34.420 - 93 K CG 24.890 - 94 M CA 53.820 - 94 M HA 4.230 - 94 M CB 34.100 - 94 M CG 33.110 - 95 E CA 59.080 - 95 E HA 4.090 - 95 E CB 28.510 - 95 E CG 37.380 - 96 K CA 59.560 - 96 K HA 3.750 - 96 K CB 32.280 - 96 K CG 25.040 - 97 R CA 58.580 - 97 R HA 3.890 - 97 R CB 32.780 - 97 R CG 29.490 - 98 F CA 57.590 - 98 F HA 5.160 - 98 F CB 41.160 - 99 V CA 63.330 - 99 V HA 4.360 - 99 V CB 32.120 - 100 F CA 55.790 - 100 F HA 5.150 - 100 F CB 42.310 - 101 N CA 52.340 - 101 N HA 5.010 - 101 N CB 39.350 - 102 K CA 55.950 - 102 K HA 4.640 - 103 I CA 60.390 - 103 I HA 4.450 - 103 I CB 41.320 - 104 E CA 54.640 - 104 E HA 5.140 - 104 E CB 30.970 - 104 E CG 35.900 - 105 I CA 59.070 - 105 I HA 4.330 - 105 I CB 40.340 - 108 K CA 54.580 - 108 K HA 4.810 - 108 K CB 35.140 - 108 K CG 24.890 - 109 L CA 53.490 - 109 L HA 5.420 - 109 L CB 45.600 - 109 L CG 27.190 - 110 E CA 53.490 - 110 E HA 5.000 - 110 E CB 31.950 - 110 E CG 32.780 - 111 F CA 56.120 - 111 F HA 5.230 - 111 F CB 41.660 - 112 E CA 54.300 - 112 E HA 4.470 - 112 E CB 29.160 - 112 E CG 34.420 - 113 S CA 59.080 - 113 S HA 3.900 - 113 S CB 63.020 - 114 A CA 53.490 - 114 A HA 4.050 - 114 A CB 18.150 - 115 Q CA 56.450 - 115 Q HA 3.610 - 115 Q CB 29.160 - 115 Q CG 32.780 - 116 F CA 53.320 - 116 F HA 4.860 - 116 F CB 38.700 - 117 P CA 63.350 - 117 P HA 4.400 - 117 P CB 32.120 - 117 P CG 27.520 - 118 N CA 55.290 - 118 N HA 4.040 - 118 N CB 37.870 - 119 W CA 56.940 - 119 W HA 4.980 - 119 W CB 29.160 - 120 Y CA 56.450 - 120 Y HA 5.640 - 120 Y CB 41.820 - 121 I CA 66.030 - 121 I HA 3.840 - 121 I CB 36.720 - 122 S CA 57.430 - 122 S HA 5.820 - 122 S CB 67.300 - 123 T CA 58.420 - 123 T HA 4.830 - 123 T CB 70.740 - 124 S CA 56.610 - 124 S HA 4.970 - 124 S CB 64.170 - 125 Q CA 58.090 - 125 Q HA 3.980 - 125 Q CB 28.670 - 125 Q CG 33.770 - 126 A CA 51.350 - 126 A HA 4.380 - 126 A CB 19.630 - 127 E CA 53.950 - 127 E HA 4.040 - 127 E CB 31.140 - 127 E CG 34.750 - 128 N CA 54.300 - 128 N HA 4.180 - 128 N CB 37.870 - 129 M CA 52.010 - 129 M HA 5.230 - 129 M CB 31.790 - 129 M CG 32.450 - 130 P CA 62.690 - 130 P HA 5.200 - 130 P CB 32.780 - 130 P CG 28.180 - 131 V CA 62.690 - 131 V HA 4.420 - 131 V CB 32.120 - 132 F CA 55.290 - 132 F HA 5.270 - 132 F CB 41.980 - 133 L CA 53.490 - 133 L HA 5.240 - 133 L CB 43.790 - 133 L CG 28.010 - 134 G CA 45.110 - 134 G HA2 4.020 - 134 G HA3 4.920 - 135 G CA 44.450 - 135 G HA2 2.930 - 135 G HA3 3.840 - 136 T CA 60.060 - 136 T HA 4.310 - 136 T CB 70.580 - 137 K CA 55.950 - 137 K HA 4.320 - 137 K CB 32.780 - 137 K CG 24.390 - 138 G CA 45.430 - 138 G HA2 3.830 - 138 G HA3 4.020 - 141 D CA 53.980 - 141 D HA 4.930 - 141 D CB 41.490 - 142 I CA 61.710 - 142 I HA 4.000 - 142 I CB 36.400 - 143 T CA 60.390 - 143 T HA 4.990 - 143 T CB 71.240 - 144 D CA 52.660 - 144 D HA 5.580 - 144 D CB 43.130 - 145 F CA 56.120 - 145 F HA 5.220 - 145 F CB 44.120 - 146 T CA 61.210 - 146 T HA 4.740 - 146 T CB 70.080 - 147 M CA 53.650 - 147 M HA 5.390 - 147 M CB 37.210 - 147 M CG 31.630 - 148 Q CA 53.980 - 148 Q HA 4.630 - 148 Q CB 29.980 - 148 Q CG 34.100 - 149 F CA 58.250 - 149 F HA 4.770 - 149 F CB 39.190 - 150 V CA 61.330 - 150 V HA 4.360 - 150 V CB 33.430 - 152 S CA 59.570 - 152 S HA 4.310 - 152 S CB 64.830 - -S2 -2 0.722864647444 V -3 0.768355865372 R -4 0.884306052027 S -5 0.915981003314 L -6 0.939071716485 N -7 0.943153005655 C -8 0.942558315956 T -9 0.93290225991 L -10 0.911600982785 R -11 0.856603792626 D -12 0.841452178903 S -13 0.843453736076 Q -14 0.880920044501 Q -15 0.888981963425 K -16 0.894855973577 S -17 0.899645892876 L -18 0.8907668794 V -19 0.822425301205 M -22 0.76276811607 P -23 0.823316751815 Y -24 0.870037645217 E -25 0.919279302658 L -26 0.934049999127 K -27 0.937202414097 A -28 0.905709226072 L -29 0.877267032812 H -30 0.836720724819 L -31 0.784489479486 Q -33 0.718087029931 Q -34 0.738250082048 D -35 0.733594535267 M -36 0.657704535356 E -37 0.548648131717 Q -38 0.517262047874 Q -39 0.566748116704 V -40 0.699104740618 V -41 0.817175896752 F -42 0.888815302724 S -43 0.90370469335 M -44 0.896453810531 S -45 0.846685427749 F -46 0.7913900453 V -47 0.551606068008 Q -48 0.376845151715 G -49 0.330071161295 E -50 0.407958539998 E -51 0.590644197332 S -52 0.703798344275 N -54 0.848764191264 K -55 0.901003422917 I -56 0.929984986388 P -57 0.948922010899 V -58 0.945342086648 A -59 0.930201444671 L -60 0.912990896885 G -61 0.883178118908 L -62 0.868856323341 K -63 0.848709511324 E -64 0.864626072235 K -65 0.877302735003 N -66 0.903686211758 L -67 0.905704017253 Y -68 0.912145904986 L -69 0.920303495621 S -70 0.922765998131 C -71 0.899739670113 V -72 0.861095876435 L -73 0.854367137775 K -74 0.873750149313 D -75 0.907805508221 D -77 0.895138947195 P -78 0.885095594397 T -79 0.893844878012 L -80 0.896851444962 Q -81 0.884601921152 L -82 0.878330100457 E -83 0.868288669069 S -84 0.852538926012 V -85 0.668486290318 D -86 0.541512698805 P -87 0.511506789368 K -88 0.581149769394 N -89 0.692309582539 Y -90 0.732298268147 P -91 0.78589090675 K -92 0.825878927039 K -93 0.856344759106 K -94 0.870335009611 M -95 0.882501567523 E -96 0.886197342062 K -97 0.870237765181 R -98 0.856858424755 F -99 0.844990198787 V -100 0.849705184539 F -101 0.830390383666 N -102 0.83463635297 K -103 0.838389239451 I -104 0.866759198378 E -105 0.871472663182 I -108 0.908739372734 K -109 0.922165041298 L -110 0.9132668019 E -111 0.885547622677 F -112 0.828185924829 E -113 0.797416251216 S -114 0.785859840198 A -115 0.7920437806 Q -116 0.800607279898 F -117 0.795782020058 P -118 0.835570356251 N -119 0.866635543451 W -120 0.919000735791 Y -121 0.926336568189 I -122 0.928667723304 S -123 0.910504072313 T -124 0.875725442824 S -125 0.842177842159 Q -126 0.821795015928 A -127 0.837091423003 E -128 0.858837615544 N -129 0.872772698001 M -130 0.873241766054 P -131 0.878622565741 V -132 0.892082113683 F -133 0.891867949503 L -134 0.869885869661 G -135 0.83757810182 G -136 0.719558740787 T -137 0.581951586618 K -138 0.504908854384 G -141 0.701551498603 D -142 0.767364903242 I -143 0.850441676961 T -144 0.882749679182 D -145 0.89959971332 F -146 0.894366551363 T -147 0.888407727022 M -148 0.837940551739 Q -149 0.776800300832 F -150 0.738001826209 V -152 0.719120328033 S - -pH -5.40 diff --git a/train_model/shifts/11013.tab b/train_model/shifts/11013.tab deleted file mode 100644 index 0a0be42..0000000 --- a/train_model/shifts/11013.tab +++ /dev/null @@ -1,790 +0,0 @@ - -DATA SEQUENCE MEDLDKVEPA VIEAQNAVKS IKKQHLVEVR SMANPPAAVK LALESICLLL -DATA SEQUENCE GESTTDWKQI RSIIMRENFI PTIVNFSAEE ISDAIREKMK KNYMSNPSYN -DATA SEQUENCE YEIVNRASLA CGPMVKWAIA QLNYADMLKR VEPLRNE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 E HA 4.273 - 2 E C 175.800 - 2 E CA 56.600 - 2 E CB 30.640 - 3 D HN 8.711 - 3 D HA 4.574 - 3 D C 177.200 - 3 D CA 55.010 - 3 D CB 41.160 - 3 D N 121.000 - 4 L HN 8.551 - 4 L HA 4.101 - 4 L C 178.100 - 4 L CA 56.650 - 4 L CB 41.790 - 4 L N 122.240 - 5 D HN 8.507 - 5 D HA 4.439 - 5 D C 176.800 - 5 D CA 55.720 - 5 D CB 40.720 - 5 D N 118.430 - 6 K HN 8.056 - 6 K HA 4.263 - 6 K CA 56.790 - 6 K N 117.990 - 11 V C 177.100 - 11 V CA 66.910 - 11 V CB 32.400 - 12 I HN 7.637 - 12 I C 178.900 - 12 I CA 64.120 - 12 I CB 37.970 - 12 I N 121.050 - 13 E HN 8.436 - 13 E HA 4.006 - 13 E C 179.800 - 13 E CA 59.520 - 13 E CB 29.870 - 13 E N 119.100 - 14 A HN 8.136 - 14 A C 180.000 - 14 A CA 55.270 - 14 A CB 18.640 - 14 A N 121.730 - 15 Q HN 9.200 - 15 Q C 178.400 - 15 Q CA 60.140 - 15 Q CB 29.130 - 15 Q N 118.960 - 16 N HN 8.468 - 16 N C 178.000 - 16 N CA 56.130 - 16 N CB 37.790 - 16 N N 117.280 - 17 A HN 8.252 - 17 A C 180.700 - 17 A CA 55.120 - 17 A CB 17.830 - 17 A N 124.050 - 18 V HN 8.378 - 18 V HA 4.728 - 18 V C 177.800 - 18 V CA 65.790 - 18 V CB 31.770 - 18 V N 119.770 - 19 K HN 8.288 - 19 K C 177.500 - 19 K CA 59.310 - 19 K CB 32.910 - 19 K N 118.100 - 20 S HN 7.504 - 20 S HA 4.294 - 20 S C 174.200 - 20 S CA 58.800 - 20 S CB 64.310 - 20 S N 111.170 - 21 I HN 7.628 - 21 I C 177.000 - 21 I CA 63.470 - 21 I CB 39.120 - 21 I N 124.040 - 22 K HN 9.136 - 22 K C 178.300 - 22 K CA 55.950 - 22 K CB 32.840 - 22 K N 129.360 - 23 K HN 9.076 - 23 K HA 4.772 - 23 K C 179.100 - 23 K CA 60.270 - 23 K CB 32.050 - 23 K N 125.200 - 24 Q HN 9.157 - 24 Q HA 4.761 - 24 Q C 178.100 - 24 Q CA 58.700 - 24 Q CB 28.010 - 24 Q N 115.660 - 25 H HN 7.457 - 25 H C 179.300 - 25 H CA 58.150 - 25 H CB 31.290 - 25 H N 118.290 - 26 L HN 7.809 - 26 L C 178.500 - 26 L CA 57.800 - 26 L CB 41.680 - 26 L N 122.950 - 27 V HN 8.638 - 27 V C 179.000 - 27 V CA 66.740 - 27 V CB 31.730 - 27 V N 120.660 - 28 E HN 7.962 - 28 E HA 4.009 - 28 E C 179.200 - 28 E CA 59.820 - 28 E CB 30.190 - 28 E N 119.160 - 29 V HN 7.367 - 29 V HA 4.300 - 29 V C 177.400 - 29 V CA 65.020 - 29 V CB 31.870 - 29 V N 116.660 - 30 R HN 8.270 - 30 R HA 3.722 - 30 R C 177.000 - 30 R CA 59.220 - 30 R CB 30.320 - 30 R N 119.130 - 31 S HN 7.887 - 31 S HA 4.308 - 31 S C 174.000 - 31 S CA 59.100 - 31 S CB 64.150 - 31 S N 111.310 - 32 M HN 7.771 - 32 M C 175.400 - 32 M CA 57.130 - 32 M CB 33.110 - 32 M N 121.820 - 33 A HN 8.774 - 33 A HA 4.702 - 33 A C 177.900 - 33 A CA 54.020 - 33 A CB 19.470 - 33 A N 128.150 - 34 N HN 8.354 - 34 N HA 4.750 - 34 N CA 50.750 - 34 N N 114.360 - 36 P HA 4.493 - 36 P C 177.400 - 36 P CA 62.230 - 36 P CB 32.500 - 37 A HN 9.069 - 37 A HA 4.739 - 37 A C 180.200 - 37 A CA 55.970 - 37 A CB 17.890 - 37 A N 127.320 - 38 A HN 9.202 - 38 A HA 4.765 - 38 A C 179.600 - 38 A CA 55.510 - 38 A CB 18.950 - 38 A N 117.130 - 39 V HN 7.025 - 39 V C 176.800 - 39 V CA 65.520 - 39 V CB 32.480 - 39 V N 114.920 - 40 K HN 7.691 - 40 K C 177.800 - 40 K CA 60.980 - 40 K CB 32.630 - 40 K N 119.680 - 41 L HN 8.592 - 41 L C 179.100 - 41 L CA 58.260 - 41 L CB 43.380 - 41 L N 117.610 - 42 A HN 7.897 - 42 A C 181.500 - 42 A CA 55.770 - 42 A CB 19.220 - 42 A N 117.820 - 43 L HN 8.754 - 43 L C 179.600 - 43 L CA 58.200 - 43 L CB 42.000 - 43 L N 118.390 - 44 E HN 9.576 - 44 E HA 3.789 - 44 E C 180.700 - 44 E CA 60.650 - 44 E CB 30.320 - 44 E N 121.720 - 45 S HN 7.878 - 45 S C 173.800 - 45 S CA 61.840 - 45 S N 115.840 - 46 I HN 7.370 - 46 I C 177.600 - 46 I CA 62.200 - 46 I CB 35.940 - 46 I N 123.110 - 48 L HN 7.929 - 48 L C 179.800 - 48 L CA 58.290 - 48 L CB 41.250 - 48 L N 118.970 - 49 L HN 7.968 - 49 L C 177.100 - 49 L CA 58.790 - 49 L CB 41.830 - 49 L N 120.760 - 50 L HN 7.933 - 50 L HA 3.958 - 50 L C 177.900 - 50 L CA 55.280 - 50 L CB 42.080 - 50 L N 112.810 - 51 G HN 8.060 - 51 G HA2 4.433 - 51 G C 175.100 - 51 G CA 45.870 - 51 G N 107.020 - 52 E HN 8.496 - 52 E HA 4.448 - 52 E C 175.200 - 52 E CA 54.500 - 52 E CB 30.650 - 52 E N 122.030 - 53 S HN 8.231 - 53 S HA 4.768 - 53 S C 174.400 - 53 S CA 59.280 - 53 S CB 63.560 - 53 S N 114.430 - 54 T HN 8.069 - 54 T C 172.900 - 54 T CA 60.800 - 54 T CB 68.630 - 54 T N 118.300 - 55 T HN 8.660 - 55 T HA 4.480 - 55 T C 174.000 - 55 T CA 61.050 - 55 T CB 69.280 - 55 T N 115.190 - 56 D HN 8.641 - 56 D C 176.900 - 56 D CA 53.330 - 56 D CB 42.650 - 56 D N 124.640 - 57 W HN 9.795 - 57 W HA 4.784 - 57 W C 176.100 - 57 W CA 59.660 - 57 W CB 30.420 - 57 W N 128.330 - 58 K HN 8.448 - 58 K C 179.600 - 58 K CA 60.300 - 58 K CB 31.760 - 58 K N 116.580 - 59 Q HN 7.601 - 59 Q HA 4.089 - 59 Q C 178.900 - 59 Q CA 58.040 - 59 Q CB 28.430 - 59 Q N 118.580 - 60 I HN 8.412 - 60 I C 177.200 - 60 I CA 65.710 - 60 I CB 37.780 - 60 I N 122.240 - 61 R HN 8.222 - 61 R C 176.900 - 61 R CA 59.430 - 61 R CB 29.880 - 61 R N 117.100 - 62 S HN 7.098 - 62 S C 176.400 - 62 S CA 61.260 - 62 S CB 63.200 - 62 S N 111.800 - 63 I HN 7.718 - 63 I C 177.900 - 63 I CA 65.850 - 63 I CB 37.900 - 63 I N 124.140 - 64 I HN 7.531 - 64 I C 176.500 - 64 I CA 62.390 - 64 I CB 37.140 - 64 I N 110.000 - 65 M HN 7.219 - 65 M HA 4.193 - 65 M C 177.100 - 65 M CA 54.740 - 65 M CB 32.650 - 65 M N 116.600 - 66 R HN 7.656 - 66 R C 178.900 - 66 R CA 57.650 - 66 R CB 31.480 - 66 R N 121.140 - 67 E HN 9.232 - 67 E HA 4.728 - 67 E CA 59.280 - 67 E CB 29.290 - 67 E N 124.810 - 71 P C 178.100 - 71 P CA 66.270 - 71 P CB 31.010 - 72 T HN 7.931 - 72 T C 176.400 - 72 T CA 67.000 - 72 T CB 68.700 - 72 T N 113.350 - 73 I HN 7.444 - 73 I C 178.000 - 73 I CA 64.730 - 73 I CB 37.250 - 73 I N 121.570 - 74 V HN 8.371 - 74 V C 177.100 - 74 V CA 67.150 - 74 V CB 31.890 - 74 V N 117.360 - 75 N HN 8.010 - 75 N HA 4.577 - 75 N C 174.500 - 75 N CA 53.800 - 75 N CB 39.510 - 75 N N 114.480 - 76 F HN 7.600 - 76 F C 175.200 - 76 F CA 59.740 - 76 F CB 41.030 - 76 F N 123.580 - 77 S HN 8.208 - 77 S HA 4.756 - 77 S C 174.400 - 77 S CA 56.120 - 77 S CB 64.550 - 77 S N 123.120 - 78 A HN 9.083 - 78 A C 179.000 - 78 A CA 54.640 - 78 A CB 19.240 - 78 A N 128.780 - 79 E HN 8.633 - 79 E C 177.000 - 79 E CA 58.810 - 79 E CB 29.610 - 79 E N 116.930 - 80 E HN 7.884 - 80 E HA 4.150 - 80 E C 177.100 - 80 E CA 56.460 - 80 E CB 30.000 - 80 E N 115.800 - 81 I HN 7.594 - 81 I C 175.600 - 81 I CA 62.960 - 81 I CB 37.590 - 81 I N 120.150 - 82 S HN 8.013 - 82 S HA 4.247 - 82 S C 174.700 - 82 S CA 57.290 - 82 S CB 65.590 - 82 S N 125.770 - 83 D HN 9.273 - 83 D C 178.600 - 83 D CA 58.080 - 83 D CB 39.970 - 83 D N 121.970 - 84 A HN 8.665 - 84 A HA 4.698 - 84 A C 181.200 - 84 A CA 55.190 - 84 A CB 18.410 - 84 A N 121.400 - 85 I HN 7.838 - 85 I C 177.700 - 85 I CA 64.820 - 85 I CB 37.170 - 85 I N 120.160 - 86 R HN 8.674 - 86 R C 178.200 - 86 R CA 60.840 - 86 R CB 30.730 - 86 R N 120.930 - 87 E HN 8.290 - 87 E C 178.800 - 87 E CA 59.380 - 87 E CB 29.830 - 87 E N 116.850 - 88 K HN 8.039 - 88 K C 179.500 - 88 K CA 59.950 - 88 K CB 33.180 - 88 K N 120.310 - 89 M HN 9.086 - 89 M C 179.700 - 89 M CA 57.550 - 89 M CB 31.600 - 89 M N 118.610 - 90 K HN 8.208 - 90 K C 178.300 - 90 K CA 60.420 - 90 K CB 32.690 - 90 K N 120.210 - 91 K HN 8.495 - 91 K C 179.000 - 91 K CA 58.890 - 91 K CB 33.230 - 91 K N 116.940 - 92 N HN 8.616 - 92 N HA 4.547 - 92 N C 174.800 - 92 N CA 54.430 - 92 N CB 39.300 - 92 N N 114.860 - 93 Y HN 7.257 - 93 Y HA 4.211 - 93 Y C 175.900 - 93 Y CA 61.100 - 93 Y CB 38.500 - 93 Y N 115.240 - 94 M HN 8.448 - 94 M C 177.000 - 94 M CA 57.970 - 94 M CB 32.440 - 94 M N 114.230 - 95 S HN 7.380 - 95 S HA 4.304 - 95 S C 173.800 - 95 S CA 57.910 - 95 S CB 63.880 - 95 S N 109.020 - 96 N HN 7.923 - 96 N HA 4.853 - 96 N CA 51.390 - 96 N CB 40.310 - 96 N N 125.420 - 97 P HA 4.314 - 97 P C 177.800 - 97 P CA 64.800 - 97 P CB 32.420 - 98 S HN 8.809 - 98 S HA 3.734 - 98 S C 172.700 - 98 S CA 59.450 - 98 S CB 63.400 - 98 S N 111.840 - 99 Y HN 8.401 - 99 Y C 173.000 - 99 Y CA 58.200 - 99 Y CB 38.390 - 99 Y N 123.520 - 100 N HN 7.517 - 100 N HA 4.461 - 100 N C 173.800 - 100 N CA 52.800 - 100 N CB 41.910 - 100 N N 120.270 - 101 Y HN 9.522 - 101 Y HA 4.757 - 101 Y C 174.900 - 101 Y CA 62.390 - 101 Y CB 38.800 - 101 Y N 124.400 - 102 E HN 8.533 - 102 E C 179.500 - 102 E CA 60.460 - 102 E CB 29.020 - 102 E N 118.130 - 103 I HN 8.098 - 103 I C 179.100 - 103 I CA 64.480 - 103 I CB 38.210 - 103 I N 118.260 - 104 V HN 8.207 - 104 V C 177.200 - 104 V CA 66.870 - 104 V CB 32.130 - 104 V N 119.810 - 105 N HN 9.057 - 105 N C 176.700 - 105 N CA 55.610 - 105 N CB 39.130 - 105 N N 117.980 - 106 R HN 7.138 - 106 R C 177.600 - 106 R CA 58.160 - 106 R CB 30.410 - 106 R N 113.250 - 107 A HN 7.339 - 107 A C 178.600 - 107 A CA 53.380 - 107 A CB 19.760 - 107 A N 120.620 - 108 S HN 8.472 - 108 S C 174.100 - 108 S CA 57.380 - 108 S CB 64.890 - 108 S N 112.260 - 109 L HN 9.129 - 109 L C 179.400 - 109 L CA 56.750 - 109 L CB 41.720 - 109 L N 130.910 - 110 A HN 7.986 - 110 A C 177.500 - 110 A CA 53.720 - 110 A CB 19.150 - 110 A N 116.620 - 112 G HN 8.194 - 112 G CA 49.480 - 112 G N 108.080 - 113 P C 177.800 - 113 P CA 65.380 - 113 P CB 33.080 - 114 M HN 6.888 - 114 M C 177.300 - 114 M CA 59.860 - 114 M CB 31.970 - 114 M N 111.950 - 115 V HN 7.957 - 115 V C 177.000 - 115 V CA 66.330 - 115 V CB 32.040 - 115 V N 119.280 - 116 K HN 7.874 - 116 K C 179.300 - 116 K CA 60.100 - 116 K CB 32.910 - 116 K N 118.780 - 117 W HN 8.507 - 117 W C 175.600 - 117 W CA 62.370 - 117 W CB 28.530 - 117 W N 119.410 - 118 A HN 8.953 - 118 A C 179.400 - 118 A CA 56.060 - 118 A CB 18.670 - 118 A N 123.980 - 119 I HN 8.381 - 119 I C 177.900 - 119 I CA 65.780 - 119 I CB 39.130 - 119 I N 115.990 - 120 A HN 7.979 - 120 A C 181.600 - 120 A CA 55.090 - 120 A CB 17.730 - 120 A N 120.500 - 121 Q HN 8.695 - 121 Q C 178.300 - 121 Q CA 57.960 - 121 Q CB 28.030 - 121 Q N 117.720 - 122 L HN 8.366 - 122 L C 179.000 - 122 L CA 57.370 - 122 L CB 40.860 - 122 L N 121.680 - 123 N HN 8.647 - 123 N C 178.600 - 123 N CA 55.900 - 123 N CB 37.580 - 123 N N 117.120 - 124 Y HN 8.338 - 124 Y C 176.900 - 124 Y CA 60.250 - 124 Y CB 38.470 - 124 Y N 123.110 - 125 A HN 9.066 - 125 A C 180.200 - 125 A CA 55.420 - 125 A CB 18.260 - 125 A N 121.950 - 126 D HN 8.558 - 126 D C 178.900 - 126 D CA 57.170 - 126 D CB 40.680 - 126 D N 117.460 - 127 M HN 7.827 - 127 M C 178.600 - 127 M CA 58.400 - 127 M CB 31.990 - 127 M N 120.630 - 128 L HN 8.372 - 128 L C 179.200 - 128 L CA 57.370 - 128 L CB 42.160 - 128 L N 119.890 - 129 K HN 7.687 - 129 K C 177.400 - 129 K CA 56.320 - 129 K CB 32.130 - 129 K N 116.630 - 130 R HN 7.820 - 130 R C 176.900 - 130 R CA 57.400 - 130 R CB 30.970 - 130 R N 119.560 - 131 V HN 8.094 - 131 V HA 4.100 - 131 V C 175.000 - 131 V CA 62.150 - 131 V CB 33.030 - 131 V N 117.930 - 132 E HN 8.121 - 132 E HA 4.447 - 132 E CA 54.430 - 132 E CB 30.550 - 132 E N 122.990 - 133 P C 177.200 - 133 P CA 63.690 - 133 P CB 32.200 - 134 L HN 8.421 - 134 L HA 4.190 - 134 L C 177.800 - 134 L CA 55.500 - 134 L CB 42.060 - 134 L N 120.640 - 135 R HN 8.398 - 135 R HA 4.227 - 135 R C 176.200 - 135 R CA 56.430 - 135 R CB 30.880 - 135 R N 121.340 - 136 N HN 8.609 - 136 N C 175.400 - 136 N CA 53.480 - 136 N CB 39.050 - 136 N N 119.500 - 137 E HN 8.574 - 137 E C 176.300 - 137 E CA 56.960 - 137 E CB 30.240 - 137 E N 120.990 - -S2 -2 0.687711849034 E -3 0.723365555927 D -4 0.753681198626 L -5 0.783549678051 D -6 0.755950959863 K -11 0.889830342851 V -12 0.895174712822 I -13 0.900999588587 E -14 0.900993643056 A -15 0.9031165411 Q -16 0.902999671287 N -17 0.899202998209 A -18 0.877970733421 V -19 0.843970001814 K -20 0.803357193495 S -21 0.806555606159 I -22 0.833128813237 K -23 0.886492124079 K -24 0.90404538741 Q -25 0.910165669243 H -26 0.903407795465 L -27 0.900514931317 V -28 0.895244039271 E -29 0.871616198789 V -30 0.83967234995 R -31 0.792691558288 S -32 0.757921248359 M -33 0.72435251801 A -34 0.691627954872 N -36 0.771459746618 P -37 0.864810390292 A -38 0.893928319315 A -39 0.90132676688 V -40 0.906684368894 K -41 0.910535273503 NONE -42 0.919627485547 A -43 0.917773160923 L -44 0.913293627217 E -45 0.892825904529 S -46 0.880522035941 I -48 0.868184706887 L -49 0.843071351216 L -50 0.80055405533 L -51 0.754140907578 G -52 0.737419671639 E -53 0.733183146514 S -54 0.752384504409 T -55 0.759317502867 T -56 0.797478371377 D -57 0.829318093638 W -58 0.86552346056 K -59 0.860691945627 Q -60 0.855362497328 I -61 0.855597289568 R -62 0.865757208478 NONE -63 0.866696892091 I -64 0.856940707743 I -65 0.856169744057 M -66 0.868136208775 R -67 0.886951121428 E -71 0.859730834739 P -72 0.866127132386 NONE -73 0.85325463869 I -74 0.843629660211 V -75 0.815258239497 N -76 0.807812153696 F -77 0.812528548176 S -78 0.819518771974 A -79 0.808269320961 E -80 0.782651759261 E -81 0.798343022324 I -82 0.832207838005 S -83 0.885660838919 D -84 0.897401324018 A -85 0.899530361248 I -86 0.899616956496 R -87 0.903054319553 NONE -88 0.893309080186 K -89 0.880202536426 NONE -90 0.8543407899 K -91 0.838429666017 K -92 0.820041113643 N -93 0.814752314557 Y -94 0.783676842117 M -95 0.73105165835 S -96 0.714951132911 N -97 0.734858076472 P -98 0.784403654133 S -99 0.806959786124 Y -100 0.831421163238 N -101 0.86674991958 Y -102 0.894437174799 E -103 0.895097257123 I -104 0.886453687895 NONE -105 0.870000090182 N -106 0.84803088545 R -107 0.825814271818 A -108 0.806950446248 S -109 0.815355065066 L -110 0.832110674858 A -112 0.882287984972 G -113 0.892157089865 P -114 0.904094329192 M -115 0.9037384427 V -116 0.910384264988 K -117 0.908642481878 W -118 0.913196137961 A -119 0.913084088793 I -120 0.907360430547 A -121 0.8965578388 Q -122 0.88284886164 L -123 0.882026516583 N -124 0.887709766011 Y -125 0.903085494647 A -126 0.906459267025 D -127 0.86109145586 M -128 0.796497757242 NONE -129 0.708499615416 K -130 0.627064188028 R -131 0.50338358436 V -132 0.411904511495 E -133 0.326324926354 P -134 0.273124700229 L -135 0.211392194759 R -136 0.155306320317 N -137 0.126724318036 E - -pH -6.70 diff --git a/train_model/shifts/11034.tab b/train_model/shifts/11034.tab deleted file mode 100644 index bca256b..0000000 --- a/train_model/shifts/11034.tab +++ /dev/null @@ -1,387 +0,0 @@ -REMARK 40 R N 118.920 131.190 77.537 -REMARK 40 R HN 8.601 131.190 77.537 -REMARK 40 R CA 57.764 131.190 77.537 -REMARK 40 R HA 4.174 131.190 77.537 -REMARK 40 R CB 29.507 131.190 77.537 -REMARK 40 R CG 25.857 131.190 77.537 -REMARK 40 R C 176.515 131.190 77.537 -REMARK 50 S N 122.989 127.007 77.537 -REMARK 50 S HN 8.045 127.007 77.537 -REMARK 50 S CA 54.780 127.007 77.537 -REMARK 50 S HA 4.635 127.007 77.537 -REMARK 50 S CB 62.902 127.007 77.537 -REMARK 51 P CA 62.988 180.317 77.537 -REMARK 51 P HA 4.298 180.317 77.537 -REMARK 51 P CB 31.621 180.317 77.537 -REMARK 51 P CG 26.012 180.317 77.537 -REMARK 51 P C 177.145 180.317 77.537 -REMARK 52 I N 119.922 197.057 77.537 -REMARK 52 I HN 7.963 197.057 77.537 -REMARK 52 I CA 60.734 197.057 77.537 -REMARK 52 I HA 4.198 197.057 77.537 -REMARK 52 I CB 38.363 197.057 77.537 -REMARK 52 I C 176.528 197.057 77.537 -REMARK 53 S N 119.143 181.503 77.537 -REMARK 53 S HN 8.203 181.503 77.537 -REMARK 53 S CA 57.818 181.503 77.537 -REMARK 53 S HA 4.480 181.503 77.537 -REMARK 53 S CB 63.624 181.503 77.537 -REMARK 53 S C 174.531 181.503 77.537 -REMARK 54 E N 123.491 137.590 77.537 -REMARK 54 E HN 8.347 137.590 77.537 -REMARK 54 E CA 56.060 137.590 77.537 -REMARK 54 E HA 4.387 137.590 77.537 -REMARK 54 E CB 29.938 137.590 77.537 -REMARK 54 E CG 35.270 137.590 77.537 -REMARK 54 E C 175.579 137.590 77.537 - -DATA SEQUENCE MKATGIVRRI DDLGRVVIPK EIRRTLRIRE GDPLEIFVDR DGEVILKKYS -DATA SEQUENCE PISEL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M CG 16.437 - 2 K CA 56.106 - 2 K HA 4.540 - 2 K CB 32.947 - 2 K CG 27.095 - 2 K C 175.803 - 3 A N 127.058 - 3 A HN 8.553 - 3 A CA 52.718 - 3 A HA 4.342 - 3 A CB 19.745 - 3 A C 177.907 - 4 T N 113.414 - 4 T HN 8.078 - 4 T CA 62.083 - 4 T HA 4.420 - 4 T CB 69.960 - 4 T C 172.073 - 5 G N 112.720 - 5 G HN 9.037 - 5 G CA 45.187 - 5 G HA3 4.058 - 5 G HA2 3.623 - 5 G C 173.355 - 6 I N 122.183 - 6 I HN 8.287 - 6 I CA 61.078 - 6 I HA 4.132 - 6 I CB 39.285 - 6 I C 174.994 - 7 V N 127.045 - 7 V HN 8.237 - 7 V CA 61.016 - 7 V HA 5.002 - 7 V CB 33.307 - 7 V C 177.739 - 8 R N 128.107 - 8 R HN 9.070 - 8 R CA 53.051 - 8 R HA 4.805 - 8 R CB 34.944 - 8 R CG 27.103 - 8 R C 174.901 - 9 R N 119.678 - 9 R HN 8.630 - 9 R CA 54.799 - 9 R HA 5.115 - 9 R CB 31.777 - 9 R CG 28.224 - 9 R C 176.966 - 10 I N 123.418 - 10 I HN 7.962 - 10 I CA 59.215 - 10 I HA 4.541 - 10 I CB 39.800 - 10 I C 176.280 - 11 D N 128.247 - 11 D HN 8.557 - 11 D CA 52.940 - 11 D HA 4.889 - 11 D CB 41.472 - 11 D C 177.528 - 12 D N 114.096 - 12 D HN 8.506 - 12 D CA 55.600 - 12 D HA 4.054 - 12 D CB 39.234 - 12 D C 177.043 - 13 L N 121.747 - 13 L HN 8.268 - 13 L CA 53.660 - 13 L HA 4.510 - 13 L CB 42.540 - 13 L CG 27.004 - 13 L C 177.086 - 14 G N 107.566 - 14 G HN 7.978 - 14 G CA 44.941 - 14 G HA3 3.380 - 14 G HA2 4.168 - 14 G C 173.218 - 15 R N 117.777 - 15 R HN 8.530 - 15 R CA 54.784 - 15 R HA 5.202 - 15 R CB 32.079 - 15 R CG 27.059 - 15 R C 176.913 - 16 V N 120.165 - 16 V HN 8.481 - 16 V CA 58.623 - 16 V HA 4.494 - 16 V CB 36.571 - 16 V C 173.341 - 17 V N 126.369 - 17 V HN 7.990 - 17 V CA 62.051 - 17 V HA 3.882 - 17 V CB 32.636 - 17 V C 175.086 - 18 I N 126.825 - 18 I HN 8.527 - 18 I CA 56.710 - 18 I HA 4.332 - 18 I CB 36.327 - 18 I C 174.659 - 19 P CA 63.444 - 19 P HA 4.549 - 19 P CB 33.302 - 19 P CG 28.194 - 19 P C 177.569 - 20 K N 127.567 - 20 K HN 9.014 - 20 K CA 60.265 - 20 K HA 3.756 - 20 K CB 32.184 - 20 K CG 24.378 - 20 K C 177.912 - 21 E N 118.404 - 21 E HN 9.856 - 21 E CA 60.271 - 21 E HA 4.110 - 21 E CB 29.126 - 21 E CG 36.595 - 21 E C 179.373 - 22 I N 119.237 - 22 I HN 7.074 - 22 I CA 63.546 - 22 I HA 3.849 - 22 I CB 36.966 - 22 I C 178.523 - 23 R N 118.331 - 23 R HN 7.830 - 23 R CA 60.879 - 23 R HA 3.764 - 23 R CB 29.423 - 23 R C 178.709 - 24 R N 116.734 - 24 R HN 8.431 - 24 R CA 59.031 - 24 R HA 4.183 - 24 R CB 30.263 - 24 R CG 26.673 - 24 R C 180.114 - 25 T N 116.567 - 25 T HN 7.733 - 25 T CA 66.278 - 25 T HA 3.994 - 25 T CB 69.090 - 25 T C 175.949 - 26 L N 118.193 - 26 L HN 7.796 - 26 L CA 54.852 - 26 L HA 4.368 - 26 L CB 42.830 - 26 L CG 25.607 - 26 L C 175.762 - 27 R N 117.523 - 27 R HN 7.720 - 27 R CA 57.237 - 27 R HA 3.872 - 27 R CB 26.156 - 27 R C 175.492 - 28 I N 117.737 - 28 I HN 8.332 - 28 I CA 61.027 - 28 I HA 4.465 - 28 I CB 40.382 - 28 I C 175.575 - 29 R N 129.099 - 29 R HN 9.187 - 29 R CA 54.425 - 29 R HA 4.472 - 29 R CB 32.201 - 29 R CG 26.386 - 29 R C 174.996 - 30 E N 120.076 - 30 E HN 8.813 - 30 E CA 59.215 - 30 E HA 3.642 - 30 E CB 28.410 - 30 E CG 36.099 - 30 E C 176.684 - 31 G N 114.395 - 31 G HN 8.365 - 31 G CA 45.184 - 31 G HA3 4.401 - 31 G HA2 3.749 - 31 G C 174.364 - 32 D N 122.823 - 32 D HN 8.288 - 32 D CA 53.400 - 32 D HA 4.973 - 32 D CB 40.408 - 32 D C 175.022 - 33 P CA 61.596 - 33 P HA 4.774 - 33 P CB 31.574 - 33 P CG 29.077 - 33 P C 176.096 - 34 L N 124.050 - 34 L HN 9.067 - 34 L CA 53.342 - 34 L HA 5.052 - 34 L CB 44.512 - 34 L CG 26.952 - 34 L C 174.650 - 35 E N 123.870 - 35 E HN 9.535 - 35 E CA 55.156 - 35 E HA 4.218 - 35 E CB 33.260 - 35 E CG 36.596 - 35 E C 175.609 - 36 I N 123.919 - 36 I HN 8.514 - 36 I CA 61.338 - 36 I HA 4.184 - 36 I CB 39.029 - 36 I C 176.217 - 37 F N 126.783 - 37 F HN 9.392 - 37 F CA 56.162 - 37 F HA 5.087 - 37 F CB 42.760 - 37 F C 173.605 - 38 V N 117.591 - 38 V HN 8.519 - 38 V CA 60.789 - 38 V HA 5.154 - 38 V CB 34.758 - 38 V C 176.253 - 39 D N 125.372 - 39 D HN 8.720 - 39 D CA 51.872 - 39 D HA 5.014 - 39 D CB 42.946 - 39 D C 177.387 - 41 D N 118.747 - 41 D HN 8.138 - 41 D CA 54.078 - 41 D HA 4.723 - 41 D CB 40.447 - 41 D C 176.647 - 42 G N 107.758 - 42 G HN 8.125 - 42 G CA 46.517 - 42 G HA3 4.156 - 42 G HA2 3.647 - 42 G C 173.531 - 43 E N 117.732 - 43 E HN 7.909 - 43 E CA 54.103 - 43 E HA 4.741 - 43 E CB 30.313 - 43 E CG 35.730 - 43 E C 175.054 - 44 V N 121.734 - 44 V HN 8.635 - 44 V CA 61.731 - 44 V HA 4.503 - 44 V CB 32.834 - 44 V C 173.965 - 45 I N 127.589 - 45 I HN 8.972 - 45 I CA 59.956 - 45 I HA 4.889 - 45 I CB 39.128 - 45 I C 175.084 - 46 L N 124.506 - 46 L HN 9.340 - 46 L CA 53.446 - 46 L HA 5.384 - 46 L CB 43.221 - 46 L CG 25.680 - 46 L C 175.992 - 47 K N 120.411 - 47 K HN 8.909 - 47 K CA 53.720 - 47 K HA 4.959 - 47 K CB 36.377 - 48 K CA 59.154 - 48 K HA 4.251 - 48 K CB 31.979 - 48 K CG 24.977 - 48 K C 176.782 - 49 Y N 126.409 - 49 Y HN 8.189 - 49 Y CA 57.781 - 49 Y HA 4.762 - 49 Y CB 39.197 - 49 Y C 174.693 - -S2 -2 0.449351228276 K -3 0.501374002349 A -4 0.628117887945 T -5 0.695730394982 G -6 0.768670846585 I -7 0.834389125652 V -8 0.86951464945 R -9 0.860057726044 R -10 0.846058087917 I -11 0.835879063382 D -12 0.832768038404 D -13 0.813201531418 L -14 0.818331365009 G -15 0.830176280396 R -16 0.847579847906 V -17 0.802193136548 V -18 0.796095003428 I -19 0.809047357979 P -20 0.872339945577 K -21 0.900592151291 E -22 0.909382890599 I -23 0.91143731499 R -24 0.895002215607 R -25 0.873452899885 T -26 0.828589964079 L -27 0.806966259957 R -28 0.80231717957 I -29 0.817821549939 R -30 0.828728651039 E -31 0.825662361956 G -32 0.841336849214 D -33 0.848984234281 P -34 0.844217914286 L -35 0.811644079291 E -36 0.808289808957 I -37 0.832256563136 F -38 0.862276095737 V -39 0.845367106945 D -41 0.758623134093 D -42 0.75291239496 G -43 0.78483900253 E -44 0.832702312888 V -45 0.8739649042 I -46 0.886844880604 L -47 0.862506846437 K -48 0.798813181474 K -49 0.763595859004 Y - -pH -5.80 diff --git a/train_model/shifts/11055.tab b/train_model/shifts/11055.tab deleted file mode 100644 index 4ff7c6a..0000000 --- a/train_model/shifts/11055.tab +++ /dev/null @@ -1,569 +0,0 @@ -REMARK 17 K HN 6.860 29.520 14.712 -REMARK 17 K HA 4.320 29.520 14.712 -REMARK 17 K CA 55.850 29.520 14.712 -REMARK 17 K CB 32.820 29.520 14.712 -REMARK 17 K CG 25.150 29.520 14.712 -REMARK 17 K N 117.050 29.520 14.712 -REMARK 18 Q HN 7.370 28.793 14.712 -REMARK 18 Q HA 4.130 28.793 14.712 -REMARK 18 Q CA 54.970 28.793 14.712 -REMARK 18 Q CB 28.530 28.793 14.712 -REMARK 18 Q CG 35.030 28.793 14.712 -REMARK 18 Q N 117.660 28.793 14.712 -REMARK 19 R HN 8.680 32.130 14.712 -REMARK 19 R HA 4.230 32.130 14.712 -REMARK 19 R CA 57.300 32.130 14.712 -REMARK 19 R CB 30.990 32.130 14.712 -REMARK 19 R CG 26.960 32.130 14.712 -REMARK 19 R N 118.250 32.130 14.712 -REMARK 20 H HN 7.790 25.863 14.712 -REMARK 20 H HA 4.870 25.863 14.712 -REMARK 20 H CA 54.920 25.863 14.712 -REMARK 20 H CB 31.860 25.863 14.712 -REMARK 20 H N 116.370 25.863 14.712 -REMARK 92 I HN 9.350 30.020 14.712 -REMARK 92 I HA 3.840 30.020 14.712 -REMARK 92 I CA 63.090 30.020 14.712 -REMARK 92 I CB 39.400 30.020 14.712 -REMARK 92 I N 120.970 30.020 14.712 - -DATA SEQUENCE WFFGKIPRAK AEEMLSKQRH DGAFLIRESE SAPGDFSLSV KFGNDVQHFK -DATA SEQUENCE VLRDGAGKYF LWVVKFNSLN ELVDYHRSTS VSRNQQIFLR DIEQVPQQPT - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 F HA 5.320 - 2 F CA 57.930 - 3 F HN 8.700 - 3 F HA 4.350 - 3 F CA 57.630 - 3 F CB 40.210 - 3 F N 127.880 - 4 G HN 5.360 - 4 G HA2 3.500 - 4 G HA3 3.840 - 4 G CA 46.416 - 4 G N 103.190 - 5 K HN 8.610 - 5 K HA 5.000 - 5 K CA 55.700 - 5 K CB 31.270 - 5 K CG 24.890 - 5 K N 125.180 - 6 I HN 7.400 - 6 I HA 4.210 - 6 I CA 56.870 - 6 I CB 40.000 - 6 I N 119.010 - 7 P HA 4.640 - 7 P CB 32.800 - 7 P CG 27.620 - 8 R HN 9.290 - 8 R HA 3.310 - 8 R CA 60.850 - 8 R CB 30.790 - 8 R CG 27.000 - 8 R N 123.530 - 9 A HN 8.900 - 9 A HA 4.080 - 9 A CA 55.280 - 9 A CB 18.390 - 9 A N 117.370 - 10 K HN 6.930 - 10 K HA 4.260 - 10 K CA 56.950 - 10 K CB 31.550 - 10 K CG 24.800 - 10 K N 117.520 - 11 A HN 7.860 - 11 A HA 3.890 - 11 A CA 55.000 - 11 A CB 18.330 - 11 A N 121.700 - 12 E HN 8.380 - 12 E HA 3.850 - 12 E CA 60.450 - 12 E CB 28.750 - 12 E CG 37.620 - 12 E N 115.040 - 13 E HN 7.910 - 13 E HA 3.960 - 13 E CA 59.630 - 13 E CB 29.730 - 13 E CG 35.860 - 13 E N 121.200 - 14 M HN 8.010 - 14 M HA 4.040 - 14 M CA 58.880 - 14 M CB 33.720 - 14 M CG 31.460 - 14 M N 116.330 - 15 L HN 8.230 - 15 L HA 3.950 - 15 L CA 57.100 - 15 L CB 42.120 - 15 L CG 27.300 - 15 L N 117.520 - 16 S HN 8.260 - 16 S HA 4.030 - 16 S CA 61.410 - 16 S CB 63.020 - 16 S N 114.180 - 21 D HN 8.670 - 21 D HA 4.510 - 21 D CA 55.690 - 21 D N 122.980 - 22 G HN 9.480 - 22 G HA2 5.020 - 22 G HA3 3.200 - 22 G CA 45.330 - 22 G N 111.450 - 23 A HN 7.550 - 23 A HA 5.020 - 23 A CA 53.230 - 23 A CB 18.400 - 23 A N 124.560 - 24 F HN 7.360 - 24 F HA 6.100 - 24 F CA 55.490 - 24 F N 118.250 - 25 L HN 8.840 - 25 L HA 4.740 - 25 L CB 45.600 - 25 L CG 25.400 - 25 L N 112.170 - 26 I HN 9.370 - 26 I HA 5.530 - 26 I CA 59.630 - 26 I CB 39.200 - 26 I N 119.680 - 27 R HN 9.240 - 27 R HA 5.370 - 27 R CA 52.130 - 27 R N 123.140 - 28 E HN 8.640 - 28 E HA 4.990 - 28 E CB 33.650 - 28 E CG 35.900 - 28 E N 124.070 - 29 S HN 8.110 - 29 S HA 4.220 - 29 S CA 57.870 - 29 S CB 63.540 - 29 S N 119.060 - 30 E HN 8.760 - 30 E HA 3.970 - 30 E CA 58.330 - 30 E CB 30.790 - 30 E CG 36.980 - 30 E N 124.770 - 31 S HN 8.170 - 31 S HA 4.450 - 31 S CA 58.670 - 31 S CB 63.980 - 31 S N 112.140 - 32 A HN 7.550 - 32 A HA 4.767 - 32 A CB 19.520 - 32 A N 126.690 - 33 P HA 4.310 - 33 P CA 63.280 - 33 P CB 31.600 - 33 P CG 27.610 - 34 G HN 10.130 - 34 G HA2 3.940 - 34 G HA3 3.200 - 34 G CA 45.070 - 34 G N 113.180 - 35 D HN 7.480 - 35 D HA 4.730 - 35 D CB 41.090 - 35 D N 120.190 - 36 F HN 9.350 - 36 F HA 5.740 - 36 F CA 56.600 - 36 F CB 41.310 - 36 F N 123.800 - 37 S HN 9.297 - 37 S HA 5.140 - 37 S CA 57.960 - 37 S CB 65.730 - 37 S N 114.630 - 38 L HN 9.550 - 38 L HA 5.360 - 38 L CA 53.790 - 38 L CB 45.810 - 38 L CG 27.670 - 38 L N 127.140 - 39 S HN 9.230 - 39 S HA 5.720 - 39 S CA 58.670 - 39 S CB 66.130 - 39 S N 124.730 - 40 V HN 9.240 - 40 V HA 5.190 - 40 V CA 59.600 - 40 V CB 36.350 - 40 V N 121.970 - 41 K HN 9.230 - 41 K HA 4.510 - 41 K CA 56.330 - 41 K CB 35.300 - 41 K CG 25.670 - 41 K N 128.950 - 42 F HN 8.670 - 42 F HA 4.580 - 42 F CA 59.390 - 42 F CB 40.830 - 42 F N 127.930 - 43 G HN 9.410 - 43 G HA2 3.610 - 43 G HA3 3.480 - 43 G CA 46.520 - 43 G N 120.950 - 44 N HN 8.760 - 44 N HA 4.790 - 44 N CB 38.460 - 44 N N 123.860 - 45 D HN 7.960 - 45 D HA 4.960 - 45 D CA 52.980 - 45 D CB 44.810 - 45 D N 119.290 - 46 V HN 8.300 - 46 V HA 4.490 - 46 V CA 61.330 - 46 V CB 33.980 - 46 V N 120.170 - 47 Q HN 9.020 - 47 Q HA 4.320 - 47 Q CA 54.400 - 47 Q CG 33.500 - 47 Q N 125.360 - 48 H HN 8.290 - 48 H HA 5.680 - 48 H CA 54.760 - 48 H CB 33.470 - 48 H N 118.960 - 49 F HN 10.170 - 49 F HA 4.780 - 49 F CB 42.040 - 49 F N 121.210 - 50 K HN 9.550 - 50 K HA 3.910 - 50 K CA 55.470 - 50 K CB 33.320 - 50 K CG 23.980 - 50 K N 126.510 - 51 V HN 8.010 - 51 V HA 3.720 - 51 V CA 63.100 - 51 V CB 29.360 - 51 V N 125.000 - 52 L HN 8.230 - 52 L HA 3.880 - 52 L CA 53.890 - 52 L CB 40.580 - 52 L N 133.570 - 53 R HN 7.740 - 53 R HA 5.610 - 53 R CA 52.300 - 53 R CB 32.500 - 53 R CG 26.410 - 53 R N 115.240 - 54 D HN 7.990 - 54 D HA 5.060 - 54 D CA 51.630 - 54 D CB 42.250 - 54 D N 121.570 - 55 G HN 8.620 - 55 G HA2 3.930 - 55 G HA3 3.870 - 55 G CA 46.430 - 55 G N 106.320 - 56 A HN 7.920 - 56 A HA 4.540 - 56 A CA 51.280 - 56 A CB 19.210 - 56 A N 122.270 - 57 G HN 8.080 - 57 G HA2 4.190 - 57 G HA3 3.590 - 57 G CA 45.200 - 57 G N 107.400 - 58 K HN 8.710 - 58 K HA 4.470 - 58 K CA 55.670 - 58 K CG 25.930 - 58 K N 121.600 - 59 Y HN 8.870 - 59 Y HA 5.510 - 59 Y CA 56.660 - 59 Y CB 41.340 - 59 Y N 117.980 - 60 F HN 9.190 - 60 F HA 5.050 - 60 F CA 57.180 - 60 F N 116.450 - 61 L CB 45.890 - 62 W HA 5.260 - 63 V HN 8.600 - 63 V HA 4.235 - 63 V CA 63.800 - 63 V CB 35.100 - 63 V N 120.350 - 64 V HN 8.240 - 64 V HA 3.510 - 64 V CA 63.960 - 64 V CB 31.700 - 64 V N 122.170 - 65 K HN 7.730 - 65 K HA 4.758 - 65 K CB 35.280 - 65 K N 121.570 - 66 F HN 9.340 - 66 F HA 4.920 - 66 F CB 43.330 - 66 F N 117.990 - 67 N HN 9.440 - 67 N HA 4.860 - 67 N CB 39.390 - 67 N N 118.267 - 68 S HN 7.560 - 68 S HA 4.730 - 68 S CB 66.590 - 68 S N 109.290 - 69 L HN 8.520 - 69 L HA 3.490 - 69 L CA 56.930 - 69 L CB 41.870 - 69 L CG 25.980 - 70 N HN 8.230 - 70 N HA 4.210 - 70 N CA 56.770 - 70 N CB 38.240 - 70 N N 114.800 - 71 E HN 7.600 - 71 E HA 3.970 - 71 E CA 59.170 - 71 E CB 31.270 - 71 E CG 37.590 - 71 E N 117.600 - 72 L HN 6.790 - 72 L HA 2.000 - 72 L CA 58.400 - 72 L N 122.600 - 73 V HA 2.700 - 73 V CA 66.330 - 73 V CB 31.390 - 74 D HN 7.800 - 74 D HA 4.130 - 74 D CA 57.550 - 74 D CB 40.080 - 74 D N 115.680 - 75 Y HN 7.910 - 75 Y HA 4.030 - 75 Y CA 61.460 - 75 Y N 121.220 - 77 R HN 7.390 - 77 R HA 4.540 - 77 R CA 58.110 - 77 R CB 30.090 - 77 R N 116.120 - 78 S HN 7.150 - 78 S HA 4.230 - 78 S CB 64.470 - 78 S N 107.200 - 79 T HN 7.220 - 79 T HA 4.380 - 79 T CB 70.360 - 79 T N 120.060 - 80 S HA 4.120 - 80 S CA 57.000 - 81 V HN 8.280 - 81 V HA 3.620 - 81 V CA 63.390 - 81 V CB 31.920 - 82 S HN 7.540 - 82 S HA 5.670 - 82 S N 110.240 - 83 R HN 8.740 - 83 R HA 4.000 - 83 R CG 119.400 - 84 N HN 8.140 - 84 N HA 4.744 - 84 N CB 40.220 - 84 N N 115.060 - 85 Q HN 7.620 - 85 Q HA 4.390 - 85 Q CA 54.320 - 85 Q CB 31.800 - 85 Q N 117.760 - 86 Q HN 8.610 - 86 Q HA 3.950 - 86 Q CA 55.000 - 86 Q CB 27.620 - 86 Q N 121.300 - 87 I HN 8.020 - 87 I HA 3.850 - 87 I CA 60.730 - 87 I CB 40.100 - 87 I N 124.300 - 88 F HN 8.450 - 88 F HA 4.890 - 88 F CB 40.250 - 88 F N 125.910 - 89 L HN 8.180 - 89 L HA 4.340 - 89 L CA 55.300 - 89 L CB 39.460 - 89 L CG 25.200 - 89 L N 119.200 - 90 R HN 8.300 - 90 R HA 4.600 - 90 R CA 54.340 - 90 R CB 34.010 - 90 R CG 26.580 - 90 R N 123.260 - 91 D HN 8.650 - 91 D HA 4.830 - 91 D CB 40.840 - 91 D N 121.830 - 93 E HN 8.830 - 93 E HA 4.540 - 93 E CA 55.510 - 93 E CB 31.800 - 93 E CG 36.730 - 93 E N 125.090 - 94 Q HN 8.750 - 94 Q HA 4.350 - 94 Q CA 55.940 - 94 Q CB 29.380 - 94 Q CG 33.930 - 94 Q N 123.410 - 95 V HN 8.330 - 95 V HA 4.420 - 95 V CA 59.860 - 95 V CB 32.660 - 95 V N 123.170 - 96 P HA 4.400 - 96 P CA 63.170 - 96 P CB 32.090 - 96 P CG 27.550 - 97 Q HN 8.460 - 97 Q HA 4.260 - 97 Q CA 55.710 - 97 Q CB 29.610 - 97 Q N 120.680 - 98 Q HN 8.400 - 98 Q HA 4.610 - 98 Q CA 53.660 - 98 Q CB 29.050 - 98 Q N 122.650 - 99 P HA 4.480 - 99 P CA 63.460 - 99 P CB 32.090 - 100 T HN 7.830 - 100 T HA 4.120 - 100 T CA 62.090 - 100 T CB 70.760 - 100 T N 119.510 - -S2 -2 0.811190872175 F -3 0.81566030657 F -4 0.831819262088 G -5 0.850979642391 K -6 0.877995070242 I -7 0.897321169912 P -8 0.902878481041 R -9 0.880609757714 A -10 0.866009073294 K -11 0.868944915366 A -12 0.89035200117 E -13 0.895668018576 E -14 0.890221900129 M -15 0.879213622598 L -16 0.876925529199 S -21 0.867425824475 D -22 0.884110861795 G -23 0.899247961058 A -24 0.922561293291 F -25 0.93362068512 L -26 0.938055208964 I -27 0.926227141709 R -28 0.897543125919 E -29 0.830935080731 S -30 0.775743062423 E -31 0.686251137394 S -32 0.685824459928 A -33 0.695008408917 P -34 0.785900870795 G -35 0.827623877322 D -36 0.879309242888 F -37 0.900773751882 S -38 0.92205546657 L -39 0.92072160862 S -40 0.904753607358 V -41 0.865596918696 K -42 0.834678332436 F -43 0.813842789921 G -44 0.791120883335 N -45 0.780141364782 D -46 0.791097986366 V -47 0.816859297605 Q -48 0.834067966446 H -49 0.813443165002 F -50 0.813336144992 K -51 0.837652070165 V -52 0.883296579838 L -53 0.90267799937 R -54 0.842592379902 D -55 0.763782223401 G -56 0.714732041314 A -57 0.732415914252 G -58 0.794869291371 K -59 0.862263573811 Y -60 0.890848626974 F -61 0.889946461354 L -62 0.871927567707 W -63 0.854876152513 V -64 0.848987992875 V -65 0.848875011059 K -66 0.848901212875 F -67 0.848973599905 N -68 0.862946580079 S -69 0.883359989802 L -70 0.910682295203 N -71 0.929527846203 E -72 0.948297252892 L -73 0.947062036625 V -74 0.932167161833 D -75 0.899805026163 Y -77 0.857598057883 R -78 0.856102122794 S -79 0.84798341216 T -80 0.861782853921 S -81 0.871751732968 V -82 0.885751261135 S -83 0.862695257849 R -84 0.834440337629 N -85 0.801640090921 Q -86 0.764196192245 Q -87 0.719830057167 I -88 0.714556312608 F -89 0.733683810142 L -90 0.77385000758 R -91 0.748953945548 D -93 0.609784776604 E -94 0.529664612053 Q -95 0.480297501122 V -96 0.405649743479 P -97 0.352658719996 Q -98 0.26429502921 Q -99 0.20929775526 P -100 0.17182640967 T - -pH -6.30 diff --git a/train_model/shifts/15008.tab b/train_model/shifts/15008.tab deleted file mode 100644 index 7ff64ba..0000000 --- a/train_model/shifts/15008.tab +++ /dev/null @@ -1,908 +0,0 @@ -REMARK 3 N HN 8.449 78.767 33.590 -REMARK 3 N HA 4.544 78.767 33.590 -REMARK 3 N CA 55.158 78.767 33.590 -REMARK 3 N CB 32.029 78.767 33.590 -REMARK 3 N N 117.625 78.767 33.590 -REMARK 74 E HN 8.703 60.123 33.590 -REMARK 74 E HA 4.394 60.123 33.590 -REMARK 74 E C 177.356 60.123 33.590 -REMARK 74 E CA 58.045 60.123 33.590 -REMARK 74 E CB 29.225 60.123 33.590 -REMARK 74 E CG 33.243 60.123 33.590 -REMARK 74 E N 125.167 60.123 33.590 -REMARK 84 Y HN 8.598 66.650 33.590 -REMARK 84 Y HA 4.242 66.650 33.590 -REMARK 84 Y C 177.214 66.650 33.590 -REMARK 84 Y CA 59.651 66.650 33.590 -REMARK 84 Y CB 37.786 66.650 33.590 -REMARK 84 Y N 121.627 66.650 33.590 - -DATA SEQUENCE MMNEKILIVD DQYGIRILLN EVFNKEGYQT FQAANGLQAL DIVTKERPDL -DATA SEQUENCE VLLDMKIPGM DGIEILKRMK VIDENIRVII MTAYGELDMI QESKELGALT -DATA SEQUENCE AFAKPFDIDE IRDAVKKYLP LKSNLEHHHH HH - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 M HA 4.494 - 2 M CA 55.144 - 2 M CB 26.397 - 2 M CG 31.956 - 4 E HN 8.442 - 4 E HA 4.396 - 4 E C 176.052 - 4 E CA 58.541 - 4 E CB 36.852 - 4 E CG 30.771 - 4 E N 117.659 - 5 K HN 9.283 - 5 K HA 5.513 - 5 K C 176.413 - 5 K CA 55.149 - 5 K CB 37.675 - 5 K CG 24.699 - 5 K N 120.371 - 6 I HN 8.872 - 6 I HA 4.950 - 6 I C 174.473 - 6 I CA 59.004 - 6 I CB 42.249 - 6 I N 121.783 - 7 L HN 8.769 - 7 L HA 5.200 - 7 L C 173.387 - 7 L CA 52.507 - 7 L CB 44.801 - 7 L CG 23.316 - 7 L N 127.716 - 8 I HN 9.058 - 8 I HA 4.408 - 8 I C 173.787 - 8 I CA 61.039 - 8 I CB 40.548 - 8 I N 128.855 - 9 V HN 9.084 - 9 V HA 4.972 - 9 V C 173.888 - 9 V CA 59.580 - 9 V CB 31.845 - 9 V N 128.403 - 10 D HN 7.970 - 10 D HA 4.758 - 10 D C 175.262 - 10 D CA 54.607 - 10 D CB 45.022 - 10 D N 123.454 - 11 D HN 9.134 - 11 D HA 4.612 - 11 D C 176.697 - 11 D CA 55.483 - 11 D CB 42.585 - 11 D N 126.884 - 12 Q HN 9.614 - 12 Q HA 4.412 - 12 Q CA 55.040 - 12 Q CB 28.212 - 12 Q CG 33.907 - 12 Q N 120.897 - 14 G HN 8.878 - 14 G HA2 3.566 - 14 G HA3 3.792 - 14 G C 176.801 - 14 G CA 46.395 - 14 G N 103.673 - 15 I HN 6.951 - 15 I HA 3.984 - 15 I C 177.336 - 15 I CA 61.400 - 15 I CB 36.160 - 15 I N 120.425 - 16 R HN 7.879 - 16 R HA 3.808 - 16 R C 178.677 - 16 R CA 60.991 - 16 R CB 30.467 - 16 R CG 28.368 - 16 R N 120.074 - 17 I HN 8.223 - 17 I HA 3.778 - 17 I C 178.632 - 17 I CA 62.915 - 17 I CB 37.150 - 17 I N 115.287 - 18 L HN 7.247 - 18 L HA 4.227 - 18 L C 179.001 - 18 L CA 57.714 - 18 L CB 42.423 - 18 L CG 25.098 - 18 L N 124.052 - 19 L HN 8.205 - 19 L HA 3.752 - 19 L C 178.189 - 19 L CA 57.144 - 19 L CB 41.755 - 19 L N 116.949 - 20 N HN 8.439 - 20 N HA 4.134 - 20 N C 176.833 - 20 N CA 57.691 - 20 N CB 40.225 - 20 N N 117.626 - 21 E HN 7.957 - 21 E HA 4.049 - 21 E C 179.360 - 21 E CA 59.237 - 21 E CB 29.533 - 21 E CG 35.747 - 21 E N 118.591 - 22 V HN 7.953 - 22 V HA 3.582 - 22 V C 178.938 - 22 V CA 65.678 - 22 V CB 31.759 - 22 V N 118.607 - 23 F HN 8.130 - 23 F HA 4.647 - 23 F C 178.567 - 23 F CA 60.680 - 23 F CB 37.300 - 23 F N 116.721 - 24 N HN 8.853 - 24 N HA 4.920 - 24 N C 179.896 - 24 N CA 56.645 - 24 N CB 38.813 - 24 N N 121.899 - 25 K HN 8.012 - 25 K HA 4.096 - 25 K C 178.596 - 25 K CA 58.901 - 25 K CB 32.082 - 25 K CG 25.125 - 25 K N 120.855 - 26 E HN 7.312 - 26 E HA 4.231 - 26 E C 176.120 - 26 E CA 56.168 - 26 E CB 30.447 - 26 E CG 35.571 - 26 E N 115.585 - 27 G HN 7.512 - 27 G HA2 3.586 - 27 G HA3 4.211 - 27 G C 174.393 - 27 G CA 44.351 - 27 G N 103.558 - 28 Y HN 7.623 - 28 Y HA 4.480 - 28 Y C 176.287 - 28 Y CA 58.365 - 28 Y CB 38.649 - 28 Y N 119.108 - 29 Q HN 8.794 - 29 Q HA 4.508 - 29 Q C 175.604 - 29 Q CA 55.329 - 29 Q CB 29.597 - 29 Q CG 33.814 - 29 Q N 122.576 - 30 T HN 8.032 - 30 T HA 5.485 - 30 T C 173.914 - 30 T CA 59.496 - 30 T CB 70.984 - 30 T N 115.713 - 31 F HN 8.858 - 31 F HA 4.834 - 31 F C 174.546 - 31 F CA 55.998 - 31 F CB 44.183 - 31 F N 119.948 - 32 Q HN 8.947 - 32 Q HA 5.395 - 32 Q C 173.875 - 32 Q CA 54.447 - 32 Q CB 34.055 - 32 Q N 120.035 - 33 A HN 8.892 - 33 A HA 4.689 - 33 A C 174.947 - 33 A CA 50.687 - 33 A CB 23.508 - 33 A N 120.882 - 34 A HN 8.430 - 34 A HA 4.663 - 34 A C 176.023 - 34 A CA 51.070 - 34 A CB 20.929 - 34 A N 120.576 - 35 N HN 7.340 - 35 N HA 4.641 - 35 N C 175.256 - 35 N CA 51.712 - 35 N CB 40.244 - 35 N N 109.504 - 36 G HN 9.166 - 36 G HA2 3.535 - 36 G HA3 3.743 - 36 G C 174.182 - 36 G CA 48.163 - 36 G N 107.501 - 37 L HN 8.003 - 37 L HA 4.075 - 37 L C 180.633 - 37 L CA 58.046 - 37 L CB 40.852 - 37 L CG 26.949 - 37 L N 122.474 - 38 Q HN 8.446 - 38 Q HA 4.178 - 38 Q C 178.947 - 38 Q CA 58.060 - 38 Q CB 29.155 - 38 Q CG 33.222 - 38 Q N 119.583 - 39 A HN 7.836 - 39 A HA 3.754 - 39 A C 178.711 - 39 A CA 55.061 - 39 A CB 19.075 - 39 A N 119.662 - 40 L HN 8.045 - 40 L HA 3.801 - 40 L C 179.553 - 40 L CA 57.610 - 40 L CB 40.776 - 40 L N 116.863 - 41 D HN 7.724 - 41 D HA 4.416 - 41 D C 178.513 - 41 D CA 57.518 - 41 D CB 40.888 - 41 D N 121.946 - 42 I HN 7.884 - 42 I HA 3.627 - 42 I C 178.698 - 42 I CA 64.693 - 42 I CB 37.210 - 42 I N 119.605 - 43 V HN 8.559 - 43 V HA 3.303 - 43 V C 177.885 - 43 V CA 67.039 - 43 V CB 30.968 - 43 V N 121.379 - 44 T HN 7.920 - 44 T HA 3.690 - 44 T C 175.873 - 44 T CA 66.452 - 44 T CB 68.871 - 44 T N 113.867 - 45 K HN 7.802 - 45 K HA 4.093 - 45 K C 178.341 - 45 K CA 58.773 - 45 K CB 34.589 - 45 K CG 25.096 - 45 K N 118.767 - 46 E HN 8.719 - 46 E HA 4.375 - 46 E C 176.674 - 46 E CA 54.933 - 46 E CB 29.706 - 46 E CG 33.896 - 46 E N 114.428 - 47 R HN 7.602 - 47 R C 173.960 - 47 R CA 55.026 - 47 R CB 27.171 - 47 R N 112.829 - 48 P HA 4.189 - 48 P C 174.252 - 48 P CA 62.258 - 48 P CB 30.994 - 48 P CG 27.033 - 49 D HN 8.193 - 49 D HA 4.490 - 49 D C 175.870 - 49 D CA 56.380 - 49 D CB 43.896 - 49 D N 119.207 - 50 L HN 7.646 - 50 L HA 5.119 - 50 L C 173.706 - 50 L CA 53.686 - 50 L CB 46.959 - 50 L N 118.085 - 51 V HN 8.845 - 51 V HA 5.065 - 51 V C 174.036 - 51 V CA 59.523 - 51 V CB 35.467 - 51 V N 125.628 - 52 L HN 8.956 - 52 L HA 5.172 - 52 L C 174.450 - 52 L CA 53.524 - 52 L CB 42.509 - 52 L CG 28.159 - 52 L N 128.875 - 53 L HN 8.768 - 53 L HA 4.800 - 53 L C 174.131 - 53 L CA 53.500 - 53 L CB 46.931 - 53 L N 126.154 - 54 D HN 8.305 - 54 D HA 4.964 - 54 D C 176.149 - 54 D CA 54.526 - 54 D CB 43.278 - 54 D N 128.852 - 55 M HN 8.126 - 55 M HA 4.608 - 55 M C 177.942 - 55 M CA 54.952 - 55 M CB 32.501 - 55 M CG 34.195 - 55 M N 121.060 - 56 K HN 8.698 - 56 K HA 4.644 - 56 K C 176.318 - 56 K CA 53.739 - 56 K CB 30.783 - 56 K CG 23.997 - 56 K N 120.926 - 57 I HN 7.351 - 57 I C 174.350 - 57 I CA 58.757 - 57 I CB 39.050 - 57 I N 124.363 - 58 P HA 4.415 - 58 P C 178.130 - 58 P CA 63.442 - 58 P CB 32.087 - 58 P CG 27.591 - 59 G HN 8.730 - 59 G HA2 4.247 - 59 G HA3 3.592 - 59 G C 173.836 - 59 G CA 45.555 - 59 G N 111.853 - 60 M HN 7.694 - 60 M HA 4.866 - 60 M C 173.988 - 60 M CA 55.329 - 60 M CB 35.435 - 60 M CG 32.025 - 60 M N 122.427 - 61 D HN 8.521 - 61 D HA 4.687 - 61 D C 177.162 - 61 D CA 53.487 - 61 D CB 41.445 - 61 D N 125.282 - 62 G HN 8.874 - 62 G HA2 3.595 - 62 G HA3 4.081 - 62 G C 175.142 - 62 G CA 48.267 - 62 G N 111.738 - 63 I HN 8.075 - 63 I HA 3.742 - 63 I C 177.584 - 63 I CA 62.445 - 63 I CB 35.764 - 63 I N 120.650 - 64 E HN 7.403 - 64 E HA 4.022 - 64 E C 179.340 - 64 E CA 58.665 - 64 E CB 28.895 - 64 E CG 35.170 - 64 E N 121.167 - 65 I HN 8.123 - 65 I HA 3.621 - 65 I C 177.760 - 65 I CA 63.793 - 65 I CB 36.433 - 65 I N 118.980 - 66 L HN 8.164 - 66 L HA 3.861 - 66 L C 178.704 - 66 L CA 58.723 - 66 L CB 41.961 - 66 L N 122.190 - 67 K HN 8.208 - 67 K HA 3.801 - 67 K C 180.235 - 67 K CA 60.017 - 67 K CB 32.663 - 67 K CG 25.742 - 67 K N 117.645 - 68 R HN 8.243 - 68 R HA 3.967 - 68 R C 180.089 - 68 R CA 58.746 - 68 R CB 30.258 - 68 R CG 27.601 - 68 R N 118.383 - 69 M HN 8.836 - 69 M HA 3.793 - 69 M C 176.906 - 69 M CA 60.814 - 69 M CB 32.163 - 69 M CG 34.513 - 69 M N 120.663 - 70 K HN 7.525 - 70 K HA 4.112 - 70 K C 178.301 - 70 K CA 56.791 - 70 K CB 32.103 - 70 K CG 24.499 - 70 K N 116.489 - 71 V HN 7.149 - 71 V HA 3.719 - 71 V C 178.329 - 71 V CA 64.932 - 71 V CB 31.882 - 71 V N 117.687 - 72 I HN 7.222 - 72 I HA 3.611 - 72 I C 176.726 - 72 I CA 64.270 - 72 I CB 38.361 - 72 I N 121.395 - 73 D HN 8.029 - 73 D HA 4.606 - 73 D C 175.561 - 73 D CA 52.807 - 73 D CB 41.898 - 73 D N 117.105 - 75 N HN 8.349 - 75 N HA 4.817 - 75 N C 175.636 - 75 N CA 52.759 - 75 N CB 39.422 - 75 N N 116.551 - 76 I HN 7.417 - 76 I HA 3.938 - 76 I C 174.353 - 76 I CA 62.277 - 76 I CB 39.067 - 76 I N 123.625 - 77 R HN 7.525 - 77 R HA 4.552 - 77 R C 175.147 - 77 R CA 54.808 - 77 R CB 31.778 - 77 R CG 27.049 - 77 R N 127.133 - 78 V HN 8.659 - 78 V HA 4.967 - 78 V C 174.718 - 78 V CA 60.343 - 78 V CB 35.467 - 78 V N 122.620 - 79 I HN 9.126 - 79 I HA 4.309 - 79 I C 175.316 - 79 I CA 60.827 - 79 I CB 40.565 - 79 I N 128.023 - 80 I HN 7.734 - 80 I HA 5.171 - 80 I C 174.778 - 80 I CA 59.053 - 80 I CB 39.839 - 80 I N 120.372 - 81 M HN 8.667 - 81 M HA 5.794 - 81 M C 175.393 - 81 M CA 53.636 - 81 M CB 35.496 - 81 M CG 31.444 - 81 M N 121.642 - 82 T HN 8.613 - 82 T HA 4.828 - 82 T C 173.112 - 82 T CA 59.150 - 82 T CB 70.211 - 82 T N 115.421 - 83 A HN 8.579 - 83 A HA 4.707 - 83 A C 177.920 - 83 A CA 51.508 - 83 A CB 20.199 - 83 A N 124.577 - 85 G HN 8.484 - 85 G HA2 3.925 - 85 G HA3 3.505 - 85 G C 174.698 - 85 G CA 44.944 - 85 G N 112.724 - 86 E HN 7.711 - 86 E HA 4.476 - 86 E C 176.747 - 86 E CA 55.741 - 86 E CB 28.994 - 86 E CG 36.098 - 86 E N 121.182 - 87 L HN 8.181 - 87 L HA 4.168 - 87 L C 178.673 - 87 L CA 56.361 - 87 L CB 41.814 - 87 L CG 26.489 - 87 L N 122.228 - 88 D HN 8.430 - 88 D HA 4.426 - 88 D C 177.768 - 88 D CA 56.263 - 88 D CB 40.218 - 88 D N 119.897 - 89 M HN 8.267 - 89 M CA 56.931 - 89 M CB 31.052 - 89 M N 118.359 - 90 I HA 3.569 - 90 I C 178.060 - 90 I CA 64.931 - 90 I CB 37.091 - 91 Q HN 8.393 - 91 Q HA 4.015 - 91 Q C 178.564 - 91 Q CA 58.918 - 91 Q CB 27.965 - 91 Q CG 33.267 - 91 Q N 121.253 - 92 E HN 8.665 - 92 E HA 4.046 - 92 E C 179.096 - 92 E CA 59.048 - 92 E CB 29.397 - 92 E CG 36.147 - 92 E N 120.064 - 93 S HN 7.955 - 93 S HA 4.336 - 93 S C 176.618 - 93 S CA 61.886 - 93 S N 114.293 - 94 K HN 8.068 - 94 K HA 4.237 - 94 K C 170.907 - 94 K CA 59.151 - 94 K CB 31.758 - 94 K CG 24.495 - 94 K N 124.761 - 95 E HN 8.044 - 95 E HA 4.105 - 95 E C 178.433 - 95 E CA 58.538 - 95 E CB 29.016 - 95 E CG 35.980 - 95 E N 121.357 - 96 L HN 7.362 - 96 L HA 4.307 - 96 L C 176.798 - 96 L CA 54.716 - 96 L CB 42.711 - 96 L N 117.829 - 97 G HN 7.601 - 97 G HA2 4.284 - 97 G HA3 3.675 - 97 G C 175.705 - 97 G CA 44.244 - 97 G N 104.669 - 98 A HN 8.222 - 98 A HA 4.350 - 98 A C 177.536 - 98 A CA 52.288 - 98 A CB 18.675 - 98 A N 124.023 - 99 L HN 8.918 - 99 L HA 3.932 - 99 L C 177.675 - 99 L CA 57.137 - 99 L CB 43.160 - 99 L CG 26.327 - 99 L N 122.445 - 100 T HN 7.157 - 100 T HA 4.173 - 100 T C 175.834 - 100 T CA 59.389 - 100 T CB 67.032 - 100 T N 106.075 - 101 A HN 7.957 - 101 A HA 4.133 - 101 A C 175.279 - 101 A CA 50.028 - 101 A CB 24.001 - 101 A N 123.385 - 102 F HN 7.563 - 102 F HA 4.319 - 102 F C 174.409 - 102 F CA 55.934 - 102 F CB 42.504 - 103 A HN 8.534 - 103 A HA 4.875 - 103 A C 177.125 - 103 A CA 50.361 - 103 A CB 19.855 - 103 A N 125.395 - 104 K HN 8.314 - 104 K C 174.404 - 104 K CA 54.010 - 104 K CB 33.933 - 104 K N 120.344 - 105 P HA 4.329 - 105 P C 175.779 - 105 P CA 61.867 - 105 P CB 33.972 - 105 P CG 24.527 - 106 F HN 7.595 - 106 F HA 5.155 - 106 F C 175.435 - 106 F CA 53.912 - 106 F CB 41.810 - 106 F N 119.378 - 107 D HN 9.270 - 107 D HA 4.904 - 107 D C 177.249 - 107 D CA 52.831 - 107 D CB 42.252 - 107 D N 122.927 - 108 I HN 8.805 - 108 I HA 3.815 - 108 I C 176.381 - 108 I CA 62.353 - 108 I CB 37.594 - 108 I N 127.147 - 109 D HN 8.040 - 109 D HA 4.313 - 109 D C 178.451 - 109 D CA 57.382 - 109 D CB 40.006 - 109 D N 121.316 - 110 E HN 7.723 - 110 E HA 4.105 - 110 E C 180.124 - 110 E CA 58.871 - 110 E CB 29.808 - 110 E CG 36.398 - 110 E N 120.883 - 111 I HN 7.541 - 111 I HA 3.340 - 111 I C 177.290 - 111 I CA 63.382 - 111 I CB 36.600 - 111 I N 120.102 - 112 R HN 8.251 - 112 R HA 3.900 - 112 R C 178.173 - 112 R CA 59.776 - 112 R CB 29.999 - 112 R CG 26.343 - 112 R N 121.934 - 113 D HN 8.039 - 113 D HA 4.360 - 113 D C 178.832 - 113 D CA 57.017 - 113 D CB 40.201 - 113 D N 118.113 - 114 A HN 7.967 - 114 A HA 4.165 - 114 A C 179.591 - 114 A CA 54.828 - 114 A CB 18.571 - 114 A N 122.943 - 115 V HN 8.231 - 115 V HA 3.359 - 115 V C 178.743 - 115 V CA 67.585 - 115 V CB 30.966 - 115 V N 118.264 - 116 K HN 7.854 - 116 K HA 4.013 - 116 K C 175.860 - 116 K CA 59.053 - 116 K CB 31.836 - 116 K CG 25.201 - 116 K N 116.835 - 117 K HN 7.356 - 117 K HA 3.975 - 117 K C 178.724 - 117 K CA 58.120 - 117 K CB 31.936 - 117 K CG 24.434 - 117 K N 117.709 - 118 Y HN 7.847 - 118 Y HA 4.430 - 118 Y C 178.421 - 118 Y CA 57.016 - 118 Y CB 31.896 - 118 Y N 116.765 - 120 P HA 4.522 - 120 P C 177.554 - 120 P CA 63.059 - 120 P CB 31.725 - 120 P CG 27.068 - 121 L HN 8.241 - 121 L HA 4.330 - 121 L C 178.366 - 121 L CA 54.639 - 121 L CB 42.123 - 121 L CG 26.340 - 121 L N 123.962 - 122 K HN 8.614 - 122 K HA 4.248 - 122 K C 177.385 - 122 K CA 56.752 - 122 K CB 32.545 - 122 K CG 24.561 - 122 K N 124.416 - 123 S HN 8.568 - 123 S HA 3.884 - 123 S C 175.241 - 123 S CA 58.486 - 123 S CB 63.248 - 123 S N 116.428 - 124 N HN 8.117 - 124 N C 177.804 - 124 N CA 55.290 - 124 N CB 42.070 - 124 N N 123.738 - 125 L HA 4.333 - 125 L C 176.603 - 125 L CA 55.193 - 125 L CB 41.948 - 125 L CG 26.534 - 126 E HN 8.146 - 126 E HA 4.153 - 126 E CA 56.497 - 126 E CB 29.538 - 126 E CG 35.792 - 126 E N 120.775 - 127 H HN 8.140 - 127 H HA 4.523 - 127 H CA 59.575 - 127 H CB 38.948 - 127 H N 119.633 - 128 H HN 8.531 - 128 H N 122.089 - 131 H HA 4.594 - 131 H CA 55.749 - 131 H CB 30.163 - 132 H HN 7.978 - 132 H HA 4.795 - 132 H N 125.827 - -S2 -2 0.708047762802 M -4 0.812722767919 E -5 0.880056258575 K -6 0.903232145533 I -7 0.914187357519 L -8 0.898084797445 I -9 0.887387091971 V -10 0.856541939207 D -11 0.848987793441 D -12 0.838131263912 Q -14 0.83828920426 G -15 0.846174713573 I -16 0.871826886427 R -17 0.868787558736 I -18 0.870874264655 L -19 0.872108995165 L -20 0.888802037024 N -21 0.89721091943 E -22 0.900838387997 V -23 0.893287627409 F -24 0.87292111953 N -25 0.828967531487 K -26 0.760851493277 E -27 0.704816344409 G -28 0.704033445495 Y -29 0.752638653456 Q -30 0.834601971886 T -31 0.878972780683 F -32 0.897593008654 Q -33 0.885750840511 A -34 0.863405572475 A -35 0.847234064206 N -36 0.841780327127 G -37 0.85331099135 L -38 0.862186470598 Q -39 0.88024216394 A -40 0.893928869529 L -41 0.909513464948 D -42 0.913135375882 I -43 0.911936014863 V -44 0.891234571099 T -45 0.848909480646 K -46 0.813371402055 E -47 0.80669418691 R -48 0.839060121559 P -49 0.88185813685 D -50 0.914012436717 L -51 0.92366020159 V -52 0.916063597791 L -53 0.890723825681 L -54 0.853934270205 D -55 0.806328017805 M -56 0.760143002541 K -57 0.707375111918 I -58 0.702111099542 P -59 0.722703447858 G -60 0.781479115467 M -61 0.805771008366 D -62 0.830655664551 G -63 0.844277266465 I -64 0.872044664886 E -65 0.884015189389 I -66 0.895785901919 L -67 0.902727998711 K -68 0.899413516926 R -69 0.891562145643 M -70 0.875695140526 K -71 0.86247899971 V -72 0.830335434548 I -73 0.759345127016 D -75 0.701942117986 N -76 0.758645163198 I -77 0.808356991442 R -78 0.859501663707 V -79 0.87557274877 I -80 0.897438084647 I -81 0.892641621502 M -82 0.859267838909 T -83 0.789084027448 A -85 0.659628952427 G -86 0.677659425402 E -87 0.738004035202 L -88 0.823746944992 D -89 0.861243708179 M -90 0.884194607617 I -91 0.885348648186 Q -92 0.888532494977 E -93 0.883614636628 S -94 0.875455343369 K -95 0.854120896117 E -96 0.804281797212 L -97 0.764844337089 G -98 0.746561202238 A -99 0.781094841608 L -100 0.823663468075 T -101 0.854191537574 A -102 0.836440230456 F -103 0.798567378819 A -104 0.78313331076 K -105 0.793396858696 P -106 0.824392421181 F -107 0.846882057083 D -108 0.864943168095 I -109 0.885514488508 D -110 0.892911971937 E -111 0.899325215467 I -112 0.896337930681 R -113 0.902796891544 D -114 0.895576928065 A -115 0.89555884447 V -116 0.882355607526 K -117 0.870813782301 K -118 0.837635997091 Y -120 0.662955850875 P -121 0.602783732947 L -122 0.623303195906 K -123 0.696332519373 S -124 0.751993731975 N -125 0.750133424646 L -126 0.77454661576 E -127 0.832652951653 H -128 0.875775382178 H -131 0.688672128099 H -132 0.647965403751 H - -pH -6.90 diff --git a/train_model/shifts/15013.tab b/train_model/shifts/15013.tab deleted file mode 100644 index bb6f2c5..0000000 --- a/train_model/shifts/15013.tab +++ /dev/null @@ -1,337 +0,0 @@ -REMARK 11 K HN 8.688 29.797 13.599 -REMARK 11 K HA 4.871 29.797 13.599 -REMARK 11 K C 175.497 29.797 13.599 -REMARK 11 K CA 53.481 29.797 13.599 -REMARK 11 K CB 34.507 29.797 13.599 -REMARK 11 K CG 24.763 29.797 13.599 -REMARK 11 K N 126.398 29.797 13.599 -REMARK 13 G HN 8.834 23.970 13.599 -REMARK 13 G HA2 3.522 23.970 13.599 -REMARK 13 G HA3 4.482 23.970 13.599 -REMARK 13 G C 174.350 23.970 13.599 -REMARK 13 G CA 45.024 23.970 13.599 -REMARK 13 G N 115.551 23.970 13.599 -REMARK 30 E HN 8.666 23.310 13.599 -REMARK 30 E HA 5.332 23.310 13.599 -REMARK 30 E C 174.821 23.310 13.599 -REMARK 30 E CA 54.514 23.310 13.599 -REMARK 30 E CB 32.215 23.310 13.599 -REMARK 30 E CG 33.431 23.310 13.599 -REMARK 30 E N 118.996 23.310 13.599 -REMARK 31 V HN 8.657 26.703 13.599 -REMARK 31 V HA 4.453 26.703 13.599 -REMARK 31 V C 174.801 26.703 13.599 -REMARK 31 V CA 61.217 26.703 13.599 -REMARK 31 V CB 33.928 26.703 13.599 -REMARK 31 V N 124.548 26.703 13.599 -REMARK 44 K HN 8.739 22.310 13.599 -REMARK 44 K HA 4.835 22.310 13.599 -REMARK 44 K C 176.280 22.310 13.599 -REMARK 44 K CA 54.240 22.310 13.599 -REMARK 44 K CB 37.042 22.310 13.599 -REMARK 44 K N 118.908 22.310 13.599 -REMARK 45 K HN 9.190 33.590 13.599 -REMARK 45 K HA 4.500 33.590 13.599 -REMARK 45 K CA 58.683 33.590 13.599 -REMARK 45 K CB 33.291 33.590 13.599 -REMARK 45 K CG 26.100 33.590 13.599 -REMARK 45 K N 126.137 33.590 13.599 -REMARK 46 L HN 8.320 25.083 13.599 -REMARK 46 L HA 4.573 25.083 13.599 -REMARK 46 L C 176.707 25.083 13.599 -REMARK 46 L CA 54.088 25.083 13.599 -REMARK 46 L CB 43.729 25.083 13.599 -REMARK 46 L CG 27.201 25.083 13.599 -REMARK 46 L N 125.332 25.083 13.599 - -DATA SEQUENCE GAMGPREVTM KKGDILTLLN STNKDWWKVE VNDRQGFVPA AYVKKLD - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 G HA2 3.849 - 1 G HA3 3.849 - 2 A HN 8.587 - 2 A HA 4.359 - 2 A N 123.863 - 3 M HN 8.460 - 3 M HA 4.534 - 3 M C 172.802 - 3 M CA 55.423 - 3 M CB 32.969 - 3 M CG 31.107 - 3 M N 119.757 - 4 G HN 8.472 - 4 G HA2 4.034 - 4 G HA3 4.162 - 4 G CA 44.822 - 4 G N 112.111 - 5 P HA 4.458 - 5 P C 177.247 - 5 P CA 63.418 - 5 P CB 32.457 - 5 P CG 27.389 - 6 R HN 8.495 - 6 R HA 4.383 - 6 R C 176.122 - 6 R CA 56.200 - 6 R CB 30.942 - 6 R CG 27.187 - 6 R N 120.801 - 7 E HN 8.078 - 7 E HA 4.593 - 7 E C 176.109 - 7 E CA 55.792 - 7 E CB 30.050 - 7 E CG 33.743 - 7 E N 120.603 - 8 V HN 8.296 - 8 V HA 4.096 - 8 V C 174.660 - 8 V CA 62.866 - 8 V CB 33.474 - 8 V N 121.939 - 9 T HN 7.972 - 9 T HA 4.803 - 9 T C 173.345 - 9 T CA 61.409 - 9 T CB 70.989 - 9 T N 120.018 - 10 M HN 9.097 - 10 M HA 4.667 - 10 M C 173.829 - 10 M CA 55.224 - 10 M CB 36.409 - 10 M CG 32.477 - 10 M N 122.967 - 12 K HN 8.501 - 12 K HA 3.295 - 12 K C 177.341 - 12 K CA 58.620 - 12 K CB 32.722 - 12 K CG 24.545 - 12 K N 121.424 - 14 D HN 8.489 - 14 D HA 4.564 - 14 D C 174.595 - 14 D CA 55.453 - 14 D CB 41.349 - 14 D N 121.772 - 15 I HN 8.118 - 15 I HA 5.071 - 15 I C 176.683 - 15 I CA 60.407 - 15 I CB 38.623 - 15 I N 120.153 - 16 L HN 9.280 - 16 L HA 4.996 - 16 L C 175.911 - 16 L CA 54.216 - 16 L CB 44.419 - 16 L CG 28.602 - 16 L N 126.959 - 17 T HN 8.477 - 17 T HA 4.569 - 17 T C 173.933 - 17 T CA 63.734 - 17 T CB 69.962 - 17 T N 117.328 - 18 L HN 8.787 - 18 L HA 4.407 - 18 L C 174.874 - 18 L CA 54.703 - 18 L CB 43.415 - 18 L CG 26.964 - 18 L N 129.268 - 19 L HN 8.973 - 19 L HA 4.494 - 19 L C 177.750 - 19 L CA 55.406 - 19 L CB 43.213 - 19 L CG 27.092 - 19 L N 126.111 - 20 N HN 7.526 - 20 N HA 4.710 - 20 N C 174.573 - 20 N CA 54.701 - 20 N CB 41.354 - 20 N N 114.046 - 21 S HN 9.063 - 21 S HA 3.950 - 21 S C 173.723 - 21 S CA 57.066 - 21 S CB 62.415 - 21 S N 123.165 - 22 T HN 8.166 - 22 T HA 3.973 - 22 T C 175.474 - 22 T CA 65.615 - 22 T CB 69.709 - 22 T N 115.378 - 23 N HN 8.622 - 23 N HA 4.832 - 23 N C 174.922 - 23 N CA 53.471 - 23 N CB 40.374 - 23 N N 122.914 - 24 K HN 8.485 - 24 K HA 4.265 - 24 K C 176.547 - 24 K CA 58.469 - 24 K CB 32.784 - 24 K CG 24.519 - 24 K N 121.275 - 25 D HN 8.326 - 25 D HA 4.524 - 25 D C 176.916 - 25 D CA 55.596 - 25 D CB 43.386 - 25 D N 115.342 - 26 W HN 8.104 - 26 W HA 5.132 - 26 W C 174.490 - 26 W CA 55.890 - 26 W CB 33.085 - 26 W N 121.794 - 27 W HN 9.530 - 27 W HA 5.511 - 27 W C 174.485 - 27 W CA 54.170 - 27 W CB 31.848 - 27 W N 124.771 - 28 K HN 8.723 - 28 K HA 4.415 - 28 K C 175.913 - 28 K CA 55.430 - 28 K CB 34.684 - 28 K CG 25.991 - 28 K N 124.270 - 29 V HN 9.176 - 29 V HA 5.334 - 29 V C 173.995 - 29 V CA 59.048 - 29 V CB 36.757 - 29 V N 121.453 - 32 N HN 9.425 - 32 N HA 4.334 - 32 N C 174.402 - 32 N CA 55.247 - 32 N CB 37.740 - 32 N N 126.251 - 33 D HN 8.748 - 33 D HA 4.418 - 33 D C 174.748 - 33 D CA 54.934 - 33 D CB 38.682 - 33 D N 112.100 - 34 R HN 8.106 - 34 R HA 4.691 - 34 R C 175.030 - 34 R CA 55.131 - 34 R CB 32.315 - 34 R CG 27.393 - 34 R N 119.743 - 35 Q HN 8.465 - 35 Q HA 5.333 - 35 Q C 175.915 - 35 Q CA 54.287 - 35 Q CB 31.572 - 35 Q CG 33.845 - 35 Q N 119.853 - 36 G HN 8.434 - 36 G HA2 4.129 - 36 G HA3 4.129 - 36 G C 170.828 - 36 G CA 45.554 - 36 G N 107.483 - 37 F HN 8.492 - 37 F HA 5.592 - 37 F C 175.924 - 37 F CA 57.997 - 37 F CB 42.204 - 37 F N 117.750 - 38 V HN 9.262 - 38 V HA 4.919 - 38 V CA 57.311 - 38 V CB 33.096 - 38 V N 113.319 - 39 P HA 3.846 - 39 P C 177.902 - 39 P CA 61.946 - 39 P CB 31.143 - 39 P CG 27.733 - 40 A HN 7.651 - 40 A HA 2.629 - 40 A C 178.861 - 40 A CA 55.137 - 40 A CB 16.049 - 40 A N 130.254 - 41 A HN 8.148 - 41 A HA 4.113 - 41 A C 177.864 - 41 A CA 52.897 - 41 A CB 18.002 - 41 A N 113.328 - 42 Y HN 7.920 - 42 Y HA 4.793 - 42 Y C 174.736 - 42 Y CA 57.157 - 42 Y CB 37.725 - 42 Y N 116.511 - 43 V HN 7.472 - 43 V HA 5.483 - 43 V C 173.648 - 43 V CA 58.391 - 43 V CB 36.427 - 43 V N 110.912 - 47 D HN 8.619 - 47 D HA 4.832 - 47 D C 175.795 - 47 D CA 53.777 - 47 D CB 39.717 - 47 D N 121.309 - -S2 -1 0.314547760854 G -2 0.416485106572 A -3 0.603554227609 M -4 0.649281807074 G -5 0.482075872559 P -6 0.429922058476 R -7 0.464759120734 E -8 0.626157079922 V -9 0.761376135578 T -10 0.815894212917 M -12 0.84924910631 K -14 0.837910028597 D -15 0.837185918112 I -16 0.837274690215 L -17 0.810558799275 T -18 0.785442142763 L -19 0.779818983154 L -20 0.809371801204 N -21 0.828572552068 S -22 0.787639034607 T -23 0.747726114821 N -24 0.748496132919 K -25 0.809913451875 D -26 0.86352710402 W -27 0.895774459869 W -28 0.900963142342 K -29 0.919714237236 V -32 0.870541155058 N -33 0.852912074068 D -34 0.836925030806 R -35 0.834971990403 Q -36 0.839105880502 G -37 0.85944597688 F -38 0.890766282949 V -39 0.901177171915 P -40 0.895082632341 A -41 0.886320542609 A -42 0.901963814235 Y -43 0.927883358107 V -47 0.565307824036 D - -pH -3.50 diff --git a/train_model/shifts/15032.tab b/train_model/shifts/15032.tab deleted file mode 100644 index dce6806..0000000 --- a/train_model/shifts/15032.tab +++ /dev/null @@ -1,1188 +0,0 @@ -REMARK 26 F HN 7.730 50.377 23.497 -REMARK 26 F HA 5.260 50.377 23.497 -REMARK 26 F C 173.567 50.377 23.497 -REMARK 26 F CA 55.790 50.377 23.497 -REMARK 26 F CB 40.690 50.377 23.497 -REMARK 26 F N 118.937 50.377 23.497 -REMARK 41 I HN 8.730 67.893 23.497 -REMARK 41 I HA 3.220 67.893 23.497 -REMARK 41 I C 177.267 67.893 23.497 -REMARK 41 I CA 64.190 67.893 23.497 -REMARK 41 I CB 37.190 67.893 23.497 -REMARK 41 I N 123.537 67.893 23.497 -REMARK 42 G HN 8.800 53.653 23.497 -REMARK 42 G HA2 3.620 53.653 23.497 -REMARK 42 G HA3 4.480 53.653 23.497 -REMARK 42 G C 173.867 53.653 23.497 -REMARK 42 G CA 44.590 53.653 23.497 -REMARK 42 G N 117.037 53.653 23.497 -REMARK 43 A HN 7.850 49.537 23.497 -REMARK 43 A HA 4.540 49.537 23.497 -REMARK 43 A C 177.367 49.537 23.497 -REMARK 43 A CA 52.990 49.537 23.497 -REMARK 43 A CB 20.390 49.537 23.497 -REMARK 43 A N 124.137 49.537 23.497 -REMARK 74 S HN 8.140 37.637 23.497 -REMARK 74 S HA 4.050 37.637 23.497 -REMARK 74 S C 174.867 37.637 23.497 -REMARK 74 S CA 60.490 37.637 23.497 -REMARK 74 S CB 63.090 37.637 23.497 -REMARK 74 S N 119.037 37.637 23.497 -REMARK 76 N HN 8.640 47.407 23.497 -REMARK 76 N HA 4.680 47.407 23.497 -REMARK 76 N C 174.467 47.407 23.497 -REMARK 76 N CA 51.890 47.407 23.497 -REMARK 76 N CB 38.290 47.407 23.497 -REMARK 76 N N 119.737 47.407 23.497 -REMARK 83 E HN 8.620 38.807 23.497 -REMARK 83 E HA 4.180 38.807 23.497 -REMARK 83 E C 177.067 38.807 23.497 -REMARK 83 E CA 56.890 38.807 23.497 -REMARK 83 E CB 30.190 38.807 23.497 -REMARK 83 E CG 36.300 38.807 23.497 -REMARK 83 E N 122.237 38.807 23.497 -REMARK 84 N HN 8.820 58.380 23.497 -REMARK 84 N HA 4.880 58.380 23.497 -REMARK 84 N C 175.167 58.380 23.497 -REMARK 84 N CA 52.790 58.380 23.497 -REMARK 84 N CB 37.890 58.380 23.497 -REMARK 84 N N 125.137 58.380 23.497 -REMARK 85 T HN 7.220 77.557 23.497 -REMARK 85 T HA 4.580 77.557 23.497 -REMARK 85 T C 175.667 77.557 23.497 -REMARK 85 T CA 59.890 77.557 23.497 -REMARK 85 T CB 70.590 77.557 23.497 -REMARK 85 T N 114.937 77.557 23.497 -REMARK 86 V HN 8.360 85.803 23.497 -REMARK 86 V HA 3.990 85.803 23.497 -REMARK 86 V CA 64.590 85.803 23.497 -REMARK 86 V CB 31.590 85.803 23.497 -REMARK 86 V N 120.937 85.803 23.497 -REMARK 87 S HN 8.290 74.543 23.497 -REMARK 87 S HA 4.520 74.543 23.497 -REMARK 87 S C 174.267 74.543 23.497 -REMARK 87 S CA 58.090 74.543 23.497 -REMARK 87 S CB 62.790 74.543 23.497 -REMARK 87 S N 116.137 74.543 23.497 -REMARK 88 A HN 7.570 67.730 23.497 -REMARK 88 A HA 4.510 67.730 23.497 -REMARK 88 A CA 52.190 67.730 23.497 -REMARK 88 A CB 21.290 67.730 23.497 -REMARK 88 A N 125.337 67.730 23.497 -REMARK 135 T HN 9.300 42.507 23.497 -REMARK 135 T HA 4.140 42.507 23.497 -REMARK 135 T C 174.367 42.507 23.497 -REMARK 135 T CA 61.290 42.507 23.497 -REMARK 135 T CB 68.590 42.507 23.497 -REMARK 135 T N 118.837 42.507 23.497 -REMARK 136 Q HN 7.750 61.647 23.497 -REMARK 136 Q HA 4.180 61.647 23.497 -REMARK 136 Q C 172.167 61.647 23.497 -REMARK 136 Q CA 54.990 61.647 23.497 -REMARK 136 Q CB 32.890 61.647 23.497 -REMARK 136 Q CG 33.200 61.647 23.497 -REMARK 136 Q N 122.837 61.647 23.497 -REMARK 137 V HN 7.710 59.970 23.497 -REMARK 137 V HA 4.540 59.970 23.497 -REMARK 137 V CA 57.790 59.970 23.497 -REMARK 137 V CB 33.790 59.970 23.497 -REMARK 137 V N 113.037 59.970 23.497 -REMARK 138 P HA 4.700 75.863 23.497 -REMARK 138 P C 176.667 75.863 23.497 -REMARK 138 P CA 62.490 75.863 23.497 -REMARK 138 P CB 34.090 75.863 23.497 -REMARK 138 P CG 24.400 75.863 23.497 -REMARK 140 T HN 8.110 42.790 23.497 -REMARK 140 T HA 4.510 42.790 23.497 -REMARK 140 T C 173.167 42.790 23.497 -REMARK 140 T CA 60.690 42.790 23.497 -REMARK 140 T CB 69.890 42.790 23.497 -REMARK 140 T N 118.237 42.790 23.497 -REMARK 141 A HN 8.180 56.083 23.497 -REMARK 141 A HA 3.750 56.083 23.497 -REMARK 141 A C 176.967 56.083 23.497 -REMARK 141 A CA 51.890 56.083 23.497 -REMARK 141 A CB 20.090 56.083 23.497 -REMARK 141 A N 124.337 56.083 23.497 -REMARK 142 G HN 8.450 63.837 23.497 -REMARK 142 G HA2 4.500 63.837 23.497 -REMARK 142 G HA3 3.590 63.837 23.497 -REMARK 142 G C 172.967 63.837 23.497 -REMARK 142 G CA 44.190 63.837 23.497 -REMARK 142 G N 106.137 63.837 23.497 -REMARK 143 H HN 8.560 49.530 23.497 -REMARK 143 H HA 4.540 49.530 23.497 -REMARK 143 H C 176.267 49.530 23.497 -REMARK 143 H CA 57.890 49.530 23.497 -REMARK 143 H CB 32.290 49.530 23.497 -REMARK 143 H N 118.437 49.530 23.497 - -DATA SEQUENCE MADSTITIRG YVRDNGcSVA AESTNFTVDL MENAAKQFNN IGATTPVVPF -DATA SEQUENCE RILLSPcGNA VSAVKVGFTG VADSHNANLL ALENTVSAAS GLGIQLLNEQ -DATA SEQUENCE QNQIPLNAPS SALSWTTLTP GKPNTLNFYA RLMATQVPVT AGHINATATF -DATA SEQUENCE TLEYQDNHHH HHHKQADSTI TIRGYVRDN - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M C 177.267 - 2 A HN 8.260 - 2 A HA 4.280 - 2 A C 178.067 - 2 A CA 52.490 - 2 A CB 19.290 - 2 A N 130.537 - 3 D HN 8.340 - 3 D HA 4.970 - 3 D CA 54.090 - 3 D CB 41.190 - 3 D N 119.837 - 4 S HN 8.240 - 4 S HA 4.490 - 4 S CA 58.590 - 4 S CB 63.490 - 4 S N 117.237 - 5 T HN 8.300 - 5 T HA 4.310 - 5 T C 174.767 - 5 T CA 62.290 - 5 T CB 69.190 - 5 T N 117.137 - 6 I HN 8.000 - 6 I HA 4.220 - 6 I C 176.367 - 6 I CA 60.990 - 6 I CB 38.590 - 6 I N 123.637 - 7 T HN 8.150 - 7 T HA 4.350 - 7 T C 174.567 - 7 T CA 61.690 - 7 T CB 69.490 - 7 T N 119.637 - 8 I HN 8.110 - 8 I HA 4.160 - 8 I C 176.167 - 8 I CA 60.890 - 8 I CB 38.490 - 8 I N 124.637 - 9 R HN 8.330 - 9 R HA 4.320 - 9 R CA 56.090 - 9 R CB 30.690 - 9 R CG 26.890 - 9 R N 125.937 - 10 G HN 8.280 - 10 G HA2 3.900 - 10 G HA3 3.900 - 10 G C 173.567 - 10 G CA 44.990 - 10 G N 110.737 - 11 Y HN 7.930 - 11 Y HA 4.530 - 11 Y C 175.567 - 11 Y CA 57.690 - 11 Y CB 38.790 - 11 Y N 121.137 - 12 V HN 7.860 - 12 V HA 3.940 - 12 V C 175.367 - 12 V CA 61.590 - 12 V CB 32.890 - 12 V N 124.037 - 13 R HN 8.040 - 13 R HA 4.190 - 13 R CA 55.890 - 13 R CB 30.390 - 13 R CG 26.990 - 13 R N 125.637 - 14 D HN 8.320 - 14 D HA 4.530 - 14 D C 175.767 - 14 D CA 55.790 - 14 D CB 40.790 - 14 D N 121.437 - 15 N HN 7.890 - 15 N HA 4.430 - 15 N C 173.667 - 15 N CA 51.690 - 15 N CB 38.090 - 15 N N 116.437 - 16 G HN 7.280 - 16 G HA2 3.000 - 16 G HA3 3.470 - 16 G C 171.567 - 16 G CA 43.590 - 16 G N 106.337 - 17 c HN 5.780 - 17 c HA 5.470 - 17 c C 174.167 - 17 c CA 55.690 - 17 c CB 51.490 - 17 c N 113.737 - 18 S HN 8.090 - 18 S HA 4.840 - 18 S C 172.567 - 18 S CA 57.290 - 18 S CB 64.390 - 18 S N 118.237 - 19 V HN 8.520 - 19 V HA 4.120 - 19 V C 176.667 - 19 V CA 62.990 - 19 V CB 31.790 - 19 V N 124.937 - 20 A HN 8.760 - 20 A HA 4.370 - 20 A C 179.367 - 20 A CA 52.490 - 20 A CB 19.690 - 20 A N 132.437 - 21 A HN 8.930 - 21 A HA 4.160 - 21 A C 181.167 - 21 A CA 55.790 - 21 A CB 18.190 - 21 A N 126.737 - 22 E HN 9.300 - 22 E HA 4.330 - 22 E C 176.967 - 22 E CA 58.390 - 22 E CB 29.290 - 22 E CG 36.090 - 22 E N 115.937 - 23 S HN 8.020 - 23 S HA 4.410 - 23 S C 172.567 - 23 S CA 57.290 - 23 S CB 64.290 - 23 S N 115.537 - 24 T HN 7.590 - 24 T HA 4.430 - 24 T C 174.967 - 24 T CA 62.990 - 24 T CB 69.590 - 24 T N 113.537 - 25 N HN 8.110 - 25 N HA 5.410 - 25 N C 173.967 - 25 N CA 53.490 - 25 N CB 38.590 - 25 N N 120.937 - 27 T HN 8.610 - 27 T HA 5.430 - 27 T C 174.167 - 27 T CA 60.790 - 27 T CB 71.090 - 27 T N 117.337 - 28 V HN 9.150 - 28 V HA 4.080 - 28 V C 172.967 - 28 V CA 61.590 - 28 V CB 33.690 - 28 V N 129.637 - 29 D HN 8.630 - 29 D HA 5.000 - 29 D C 176.067 - 29 D CA 52.290 - 29 D CB 42.090 - 29 D N 128.537 - 30 L HN 9.560 - 30 L HA 4.410 - 30 L C 177.267 - 30 L CA 54.390 - 30 L CB 40.890 - 30 L CG 22.790 - 30 L N 124.637 - 31 M HN 9.170 - 31 M HA 4.040 - 31 M C 174.167 - 31 M CA 56.590 - 31 M CB 29.990 - 31 M CG 32.290 - 31 M N 117.337 - 32 E HN 7.660 - 32 E HA 5.230 - 32 E C 176.067 - 32 E CA 55.790 - 32 E CB 31.790 - 32 E CG 37.290 - 32 E N 120.337 - 33 N HN 8.330 - 33 N HA 5.160 - 33 N C 173.067 - 33 N CA 52.490 - 33 N CB 43.590 - 33 N N 122.137 - 34 A HN 9.060 - 34 A HA 4.830 - 34 A C 178.267 - 34 A CA 51.690 - 34 A CB 19.890 - 34 A N 126.837 - 35 A HN 8.930 - 35 A HA 3.970 - 35 A C 180.267 - 35 A CA 55.290 - 35 A CB 18.190 - 35 A N 127.737 - 36 K HN 8.660 - 36 K HA 4.130 - 36 K C 177.067 - 36 K CA 57.590 - 36 K CB 31.490 - 36 K CG 24.690 - 36 K N 115.737 - 37 Q HN 7.340 - 37 Q HA 4.090 - 37 Q C 175.967 - 37 Q CA 56.590 - 37 Q CB 28.990 - 37 Q CG 33.890 - 37 Q N 117.137 - 38 F HN 7.390 - 38 F HA 4.470 - 38 F CA 55.890 - 38 F CB 37.690 - 38 F N 118.737 - 39 N HN 8.320 - 39 N HA 4.650 - 39 N C 174.167 - 39 N CA 53.890 - 39 N CB 38.690 - 39 N N 120.137 - 40 N HN 7.350 - 40 N HA 4.770 - 40 N C 174.367 - 40 N CA 51.590 - 40 N CB 41.690 - 40 N N 114.337 - 44 T HN 8.180 - 44 T HA 6.030 - 44 T C 176.067 - 44 T CA 58.590 - 44 T CB 73.290 - 44 T N 109.637 - 45 T HN 7.740 - 45 T HA 4.610 - 45 T CA 59.290 - 45 T CB 67.290 - 45 T N 110.837 - 46 P HA 4.460 - 46 P C 176.967 - 46 P CA 62.790 - 46 P CB 31.990 - 46 P CG 31.890 - 47 V HN 7.900 - 47 V HA 4.180 - 47 V C 176.267 - 47 V CA 62.090 - 47 V CB 32.990 - 47 V N 115.037 - 48 V HN 9.110 - 48 V HA 4.840 - 48 V CA 59.290 - 48 V CB 34.390 - 48 V N 123.837 - 49 P HA 5.010 - 49 P C 176.867 - 49 P CA 61.690 - 49 P CB 33.090 - 49 P CG 26.690 - 50 F HN 8.270 - 50 F HA 4.830 - 50 F C 171.967 - 50 F CA 56.990 - 50 F CB 41.590 - 50 F N 115.637 - 51 R HN 8.550 - 51 R HA 5.610 - 51 R C 175.067 - 51 R CA 53.590 - 51 R CB 33.990 - 51 R CG 25.790 - 51 R N 118.837 - 52 I HN 8.840 - 52 I HA 3.940 - 52 I C 173.467 - 52 I CA 61.190 - 52 I CB 42.090 - 52 I N 120.637 - 53 L HN 8.810 - 53 L HA 4.730 - 53 L C 173.967 - 53 L CA 54.090 - 53 L CB 42.790 - 53 L CG 27.490 - 53 L N 130.537 - 54 L HN 8.890 - 54 L HA 5.030 - 54 L C 175.667 - 54 L CA 52.690 - 54 L CB 41.290 - 54 L CG 25.990 - 54 L N 127.137 - 55 S HN 8.130 - 55 S HA 4.380 - 55 S CA 55.790 - 55 S CB 64.490 - 55 S N 117.337 - 56 P HA 4.450 - 56 P C 176.267 - 56 P CA 62.990 - 56 P CB 34.990 - 56 P CG 24.790 - 57 c HN 8.560 - 57 c HA 5.020 - 57 c C 174.767 - 57 c CA 56.190 - 57 c CB 46.390 - 57 c N 115.837 - 58 G HN 8.680 - 58 G HA2 4.160 - 58 G HA3 4.160 - 58 G C 175.067 - 58 G CA 44.690 - 58 G N 109.137 - 59 N HN 8.800 - 59 N HA 4.380 - 59 N C 175.367 - 59 N CA 54.790 - 59 N CB 38.490 - 59 N N 117.937 - 60 A HN 8.440 - 60 A HA 4.650 - 60 A C 176.567 - 60 A CA 50.790 - 60 A CB 19.190 - 60 A N 121.737 - 61 V HN 6.710 - 61 V HA 4.040 - 61 V C 173.767 - 61 V CA 61.790 - 61 V CB 32.890 - 61 V N 117.437 - 62 S HN 9.050 - 62 S HA 4.800 - 62 S C 174.867 - 62 S CA 58.390 - 62 S CB 64.890 - 62 S N 116.737 - 63 A HN 7.910 - 63 A HA 5.210 - 63 A C 174.767 - 63 A CA 52.090 - 63 A CB 23.090 - 63 A N 123.537 - 64 V HN 9.360 - 64 V HA 5.620 - 64 V C 172.367 - 64 V CA 58.390 - 64 V CB 36.590 - 64 V N 119.737 - 65 K HN 9.150 - 65 K HA 4.730 - 65 K C 176.067 - 65 K CA 54.890 - 65 K CB 34.890 - 65 K N 129.837 - 66 V HN 8.400 - 66 V HA 4.790 - 66 V C 173.967 - 66 V CA 60.490 - 66 V CB 32.590 - 66 V N 127.337 - 67 G HN 8.160 - 67 G HA2 4.550 - 67 G HA3 3.340 - 67 G C 172.267 - 67 G CA 43.490 - 67 G N 114.237 - 68 F HN 8.280 - 68 F HA 5.550 - 68 F C 175.867 - 68 F CA 56.690 - 68 F CB 42.890 - 68 F N 118.537 - 69 T HN 9.440 - 69 T HA 5.170 - 69 T C 173.267 - 69 T CA 58.990 - 69 T CB 71.790 - 69 T N 118.037 - 70 G HN 8.560 - 70 G HA2 4.110 - 70 G HA3 4.110 - 70 G C 172.067 - 70 G CA 44.690 - 70 G N 109.037 - 71 V HN 8.810 - 71 V HA 3.900 - 71 V C 174.867 - 71 V CA 63.190 - 71 V CB 31.290 - 71 V N 125.237 - 72 A HN 8.460 - 72 A HA 4.750 - 72 A C 178.367 - 72 A CA 50.590 - 72 A CB 20.290 - 72 A N 131.737 - 73 D HN 8.450 - 73 D HA 4.250 - 73 D C 175.967 - 73 D CA 55.590 - 73 D CB 43.990 - 73 D N 124.537 - 75 H HN 8.790 - 75 H HA 4.570 - 75 H C 175.867 - 75 H CA 57.690 - 75 H CB 29.790 - 75 H N 121.637 - 77 A HN 8.520 - 77 A HA 4.480 - 77 A C 176.967 - 77 A CA 53.490 - 77 A CB 18.190 - 77 A N 126.037 - 78 N HN 7.890 - 78 N HA 4.620 - 78 N C 175.567 - 78 N CA 54.590 - 78 N CB 39.790 - 78 N N 112.537 - 79 L HN 8.040 - 79 L HA 4.570 - 79 L C 175.567 - 79 L CA 52.390 - 79 L CB 42.290 - 79 L CG 26.090 - 79 L N 118.137 - 80 L HN 9.030 - 80 L HA 4.360 - 80 L C 175.967 - 80 L CA 54.390 - 80 L CB 43.690 - 80 L CG 25.890 - 80 L N 123.537 - 81 A HN 8.680 - 81 A HA 4.590 - 81 A C 177.667 - 81 A CA 51.190 - 81 A CB 19.590 - 81 A N 128.737 - 82 L HN 8.250 - 82 L HA 4.340 - 82 L C 178.767 - 82 L CA 54.490 - 82 L CB 41.590 - 82 L CG 29.090 - 82 L N 120.037 - 89 A HN 7.960 - 89 A HA 3.940 - 89 A C 175.067 - 89 A CA 51.590 - 89 A CB 19.290 - 89 A N 124.437 - 90 S HN 7.780 - 90 S HA 3.780 - 90 S C 173.367 - 90 S CA 57.590 - 90 S CB 65.490 - 90 S N 111.537 - 91 G HN 8.820 - 91 G HA2 3.410 - 91 G HA3 4.270 - 91 G C 173.267 - 91 G CA 45.290 - 91 G N 110.237 - 92 L HN 7.000 - 92 L HA 5.080 - 92 L C 174.967 - 92 L CA 52.790 - 92 L CB 46.890 - 92 L CG 25.090 - 92 L N 117.037 - 93 G HN 8.480 - 93 G HA2 4.570 - 93 G HA3 3.380 - 93 G C 171.167 - 93 G CA 43.390 - 93 G N 106.237 - 94 I HN 8.920 - 94 I HA 4.610 - 94 I C 173.667 - 94 I CA 60.490 - 94 I CB 39.690 - 94 I N 120.737 - 95 Q HN 9.310 - 95 Q HA 4.540 - 95 Q C 173.667 - 95 Q CA 53.890 - 95 Q CB 31.990 - 95 Q CG 34.290 - 95 Q N 130.637 - 96 L HN 8.880 - 96 L HA 5.160 - 96 L C 175.967 - 96 L CA 53.090 - 96 L CB 42.590 - 96 L CG 26.690 - 96 L N 128.237 - 97 L HN 9.190 - 97 L HA 5.260 - 97 L C 176.367 - 97 L CA 52.690 - 97 L CB 46.490 - 97 L CG 26.990 - 97 L N 120.537 - 98 N HN 8.630 - 98 N HA 4.930 - 98 N C 176.767 - 98 N CA 50.690 - 98 N CB 38.690 - 98 N N 117.837 - 99 E HN 8.190 - 99 E HA 3.770 - 99 E C 177.067 - 99 E CA 59.090 - 99 E CB 28.990 - 99 E CG 35.990 - 99 E N 118.737 - 100 Q HN 7.330 - 100 Q HA 4.370 - 100 Q C 174.667 - 100 Q CA 55.790 - 100 Q CB 27.990 - 100 Q CG 34.590 - 100 Q N 117.637 - 101 Q HN 8.590 - 101 Q HA 3.460 - 101 Q C 173.767 - 101 Q CA 58.090 - 101 Q CB 24.190 - 101 Q CG 34.990 - 101 Q N 112.537 - 102 N HN 7.900 - 102 N HA 5.020 - 102 N C 175.167 - 102 N CA 51.390 - 102 N CB 39.790 - 102 N N 116.537 - 103 Q HN 8.690 - 103 Q HA 4.230 - 103 Q C 175.567 - 103 Q CA 56.990 - 103 Q CB 30.690 - 103 Q CG 34.490 - 103 Q N 123.237 - 104 I HN 8.970 - 104 I HA 4.600 - 104 I CA 58.090 - 104 I CB 39.090 - 104 I N 130.737 - 105 P HA 4.380 - 105 P C 176.767 - 105 P CA 62.090 - 105 P CB 31.390 - 105 P CG 27.490 - 106 L HN 7.910 - 106 L HA 3.990 - 106 L C 177.467 - 106 L CA 55.090 - 106 L CB 42.390 - 106 L CG 26.690 - 106 L N 127.837 - 107 N HN 8.970 - 107 N HA 4.430 - 107 N C 174.567 - 107 N CA 54.790 - 107 N CB 36.590 - 107 N N 118.437 - 108 A HN 7.470 - 108 A HA 4.460 - 108 A CA 50.690 - 108 A CB 18.390 - 108 A N 123.037 - 109 P HA 4.430 - 109 P CA 62.290 - 109 P CB 31.890 - 109 P CG 31.890 - 110 S HN 8.620 - 110 S HA 4.590 - 110 S CA 61.690 - 110 S CB 62.190 - 110 S N 117.237 - 111 S HN 8.090 - 111 S HA 4.090 - 111 S C 174.867 - 111 S CA 59.690 - 111 S CB 62.190 - 111 S N 114.637 - 112 A HN 7.820 - 112 A HA 4.480 - 112 A C 177.067 - 112 A CA 51.690 - 112 A CB 19.990 - 112 A N 124.737 - 113 L HN 7.170 - 113 L HA 4.550 - 113 L C 176.467 - 113 L CA 53.190 - 113 L CB 43.390 - 113 L CG 25.990 - 113 L N 120.237 - 114 S HN 8.590 - 114 S HA 4.610 - 114 S C 174.067 - 114 S CA 57.090 - 114 S CB 64.690 - 114 S N 117.137 - 115 W HN 8.480 - 115 W HA 4.480 - 115 W C 177.267 - 115 W CA 57.290 - 115 W CB 30.790 - 115 W N 123.137 - 116 T HN 9.760 - 116 T HA 4.640 - 116 T C 174.567 - 116 T CA 62.390 - 116 T CB 69.790 - 116 T N 123.937 - 117 T HN 8.810 - 117 T HA 4.230 - 117 T C 173.067 - 117 T CA 64.290 - 117 T CB 69.090 - 117 T N 124.937 - 118 L HN 7.850 - 118 L HA 4.610 - 118 L C 175.667 - 118 L CA 52.390 - 118 L CB 45.690 - 118 L CG 26.590 - 118 L N 124.937 - 119 T HN 9.350 - 119 T HA 4.640 - 119 T CA 59.690 - 119 T CB 69.490 - 119 T N 120.137 - 120 P HA 4.220 - 120 P C 178.267 - 120 P CA 62.690 - 120 P CB 31.990 - 120 P CG 31.990 - 121 G HN 7.440 - 121 G HA2 3.590 - 121 G HA3 3.940 - 121 G C 173.267 - 121 G CA 45.990 - 121 G N 107.137 - 122 K HN 6.980 - 122 K HA 4.900 - 122 K CA 52.690 - 122 K CB 34.390 - 122 K CG 28.690 - 122 K N 120.037 - 123 P HA 4.890 - 123 P C 177.567 - 123 P CA 62.090 - 123 P CB 31.990 - 123 P CG 31.990 - 124 N HN 9.440 - 124 N HA 5.080 - 124 N C 173.067 - 124 N CA 52.690 - 124 N CB 45.390 - 124 N N 121.937 - 125 T HN 8.830 - 125 T HA 4.590 - 125 T C 172.967 - 125 T CA 62.090 - 125 T CB 69.390 - 125 T N 120.137 - 126 L HN 9.050 - 126 L HA 4.490 - 126 L C 174.567 - 126 L CA 53.090 - 126 L CB 43.490 - 126 L CG 27.290 - 126 L N 129.237 - 127 N HN 8.100 - 127 N HA 4.490 - 127 N C 172.467 - 127 N CA 53.090 - 127 N CB 40.890 - 127 N N 121.837 - 128 F HN 7.930 - 128 F HA 4.410 - 128 F C 174.267 - 128 F CA 55.590 - 128 F CB 44.390 - 128 F N 117.937 - 129 Y HN 8.570 - 129 Y HA 5.450 - 129 Y C 174.067 - 129 Y CA 56.290 - 129 Y CB 43.790 - 129 Y N 115.537 - 130 A HN 9.310 - 130 A HA 5.760 - 130 A C 176.067 - 130 A CA 49.590 - 130 A CB 22.790 - 130 A N 122.337 - 131 R HN 8.660 - 131 R HA 5.010 - 131 R C 173.567 - 131 R CA 54.490 - 131 R CB 32.590 - 131 R CG 24.590 - 131 R N 113.337 - 132 L HN 7.710 - 132 L HA 4.980 - 132 L C 175.767 - 132 L CA 53.690 - 132 L CB 43.990 - 132 L CG 26.690 - 132 L N 119.437 - 133 M HN 8.580 - 133 M HA 5.300 - 133 M C 175.067 - 133 M CA 53.390 - 133 M CB 36.890 - 133 M CG 30.390 - 133 M N 119.737 - 134 A HN 8.860 - 134 A HA 4.670 - 134 A C 178.767 - 134 A CA 52.590 - 134 A CB 18.690 - 134 A N 128.337 - 139 V HN 8.450 - 139 V HA 4.270 - 139 V C 175.767 - 139 V CA 61.390 - 139 V CB 32.490 - 139 V N 122.137 - 144 I HN 8.230 - 144 I HA 4.110 - 144 I C 174.267 - 144 I CA 59.790 - 144 I CB 38.690 - 144 I N 122.637 - 145 N HN 8.400 - 145 N HA 5.460 - 145 N C 172.967 - 145 N CA 53.390 - 145 N CB 42.490 - 145 N N 127.337 - 146 A HN 8.480 - 146 A HA 4.730 - 146 A C 175.567 - 146 A CA 52.090 - 146 A CB 23.890 - 146 A N 125.537 - 147 T HN 8.450 - 147 T HA 5.350 - 147 T C 172.467 - 147 T CA 60.790 - 147 T CB 71.490 - 147 T N 115.837 - 148 A HN 9.190 - 148 A HA 5.140 - 148 A C 175.867 - 148 A CA 49.990 - 148 A CB 22.090 - 148 A N 127.937 - 149 T HN 8.820 - 149 T HA 5.070 - 149 T C 174.267 - 149 T CA 60.790 - 149 T CB 70.490 - 149 T N 116.637 - 150 F HN 8.390 - 150 F HA 5.780 - 150 F C 174.167 - 150 F CA 54.290 - 150 F CB 41.390 - 150 F N 121.637 - 151 T HN 8.850 - 151 T HA 4.700 - 151 T C 173.167 - 151 T CA 59.090 - 151 T CB 70.490 - 151 T N 114.937 - 152 L HN 8.410 - 152 L HA 4.910 - 152 L C 175.067 - 152 L CA 53.490 - 152 L CB 44.090 - 152 L CG 24.390 - 152 L N 122.537 - 153 E HN 8.060 - 153 E HA 4.810 - 153 E C 174.667 - 153 E CA 53.890 - 153 E CB 32.090 - 153 E CG 35.890 - 153 E N 124.437 - 154 Y HN 9.030 - 154 Y HA 5.290 - 154 Y C 175.967 - 154 Y CA 58.290 - 154 Y CB 40.290 - 154 Y N 125.337 - 155 Q HN 8.350 - 155 Q HA 4.470 - 155 Q CA 55.890 - 155 Q CB 30.590 - 155 Q N 122.937 - 165 Q HN 8.600 - 165 Q HA 4.450 - 165 Q C 175.367 - 165 Q CA 55.390 - 165 Q CB 30.090 - 165 Q CG 33.690 - 165 Q N 124.537 - 166 A HN 8.430 - 166 A HA 4.460 - 166 A C 176.667 - 166 A CA 51.890 - 166 A CB 19.890 - 166 A N 127.537 - 167 D HN 8.350 - 167 D HA 4.730 - 167 D C 175.567 - 167 D CA 54.290 - 167 D CB 41.490 - 167 D N 121.037 - 168 S HN 7.470 - 168 S HA 4.790 - 168 S C 173.467 - 168 S CA 57.290 - 168 S CB 64.190 - 168 S N 115.137 - 169 T HN 8.330 - 169 T HA 5.020 - 169 T C 172.967 - 169 T CA 61.190 - 169 T CB 71.790 - 169 T N 117.237 - 170 I HN 8.990 - 170 I HA 4.200 - 170 I CA 59.090 - 170 I CB 40.690 - 170 I N 122.937 - 171 T HN 8.450 - 171 T HA 4.850 - 171 T C 172.767 - 171 T CA 61.590 - 171 T CB 69.790 - 171 T N 124.337 - 172 I HN 9.240 - 172 I HA 4.930 - 172 I C 174.567 - 172 I CA 59.790 - 172 I CB 38.790 - 172 I N 129.137 - 173 R HN 8.450 - 173 R HA 5.540 - 173 R C 174.667 - 173 R CA 52.890 - 173 R CB 34.490 - 173 R CG 26.490 - 173 R N 124.937 - 174 G HN 7.960 - 174 G HA2 4.090 - 174 G HA3 4.390 - 174 G C 172.167 - 174 G CA 45.590 - 174 G N 106.137 - 175 Y HN 8.810 - 175 Y HA 4.880 - 175 Y C 173.967 - 175 Y CA 58.590 - 175 Y CB 43.390 - 175 Y N 122.637 - 176 V HN 8.430 - 176 V HA 4.950 - 176 V C 173.967 - 176 V CA 60.490 - 176 V CB 32.890 - 176 V N 129.037 - 177 R HN 8.720 - 177 R HA 4.710 - 177 R C 175.867 - 177 R CA 53.990 - 177 R CB 32.990 - 177 R CG 26.990 - 177 R N 125.637 - 178 D HN 8.810 - 178 D HA 4.830 - 178 D C 174.967 - 178 D CA 54.090 - 178 D CB 41.190 - 178 D N 124.137 - 179 N HN 7.970 - 179 N HA 4.440 - 179 N CA 54.490 - 179 N CB 40.190 - 179 N N 124.937 - -S2 -1 0.132626348241 M -2 0.145370066135 A -3 0.163876069696 D -4 0.218461252417 S -5 0.281054942435 T -6 0.358542062611 I -7 0.378940133356 T -8 0.344866860259 I -9 0.281528559414 R -10 0.302395712347 G -11 0.376222198747 Y -12 0.547831033775 V -13 0.664918497282 R -14 0.795030158818 D -15 0.869545700898 N -16 0.916043415633 G -17 0.909838974097 C -18 0.831139415833 S -19 0.789179185153 V -20 0.774521629309 A -21 0.81583959571 A -22 0.804129282679 E -23 0.779200049875 S -24 0.761733249659 T -25 0.792614046435 N -27 0.859596909447 T -28 0.84658405769 V -29 0.823979283411 D -30 0.811457916532 L -31 0.820777045643 M -32 0.828947229781 E -33 0.84077447023 N -34 0.835662993888 A -35 0.827182517056 A -36 0.794513067215 K -37 0.756866467346 Q -38 0.744843535157 F -39 0.749761261313 N -40 0.797181680539 N -44 0.892447899753 T -45 0.761727498253 T -46 0.705283217529 P -47 0.694901855275 V -48 0.784215895763 V -49 0.85095892572 P -50 0.88428388575 F -51 0.896194337495 R -52 0.886892114239 I -53 0.874966141424 L -54 0.842269598618 L -55 0.819471218405 S -56 0.808755914622 P -57 0.820862141157 C -58 0.816297488346 G -59 0.80943070729 N -60 0.794705728417 A -61 0.811589557232 V -62 0.846937110346 S -63 0.893367196639 A -64 0.922729559651 V -65 0.909376278147 K -66 0.894994365902 V -67 0.883221358721 G -68 0.875853561007 F -69 0.864364785994 T -70 0.829977197536 G -71 0.82696848417 V -72 0.83172264983 A -73 0.857359281843 D -75 0.796628927418 H -77 0.722798183698 A -78 0.744323893829 N -79 0.790823341011 L -80 0.765592135887 L -81 0.724265772362 A -82 0.670028117309 L -89 0.844379744558 A -90 0.855009862414 S -91 0.86576180039 G -92 0.891686800506 L -93 0.894968248538 G -94 0.894363840037 I -95 0.893617951957 Q -96 0.894633972113 L -97 0.892308781955 L -98 0.864370619466 N -99 0.859549674315 E -100 0.851796365399 Q -101 0.856224661236 Q -102 0.817916212196 N -103 0.781231667331 Q -104 0.761691437604 I -105 0.750536603101 P -106 0.727013218875 L -107 0.68608328596 N -108 0.667064517597 A -109 0.685270692493 P -110 0.723628443317 S -111 0.761251870973 S -112 0.769476712253 A -113 0.760992576098 L -114 0.74715877232 S -115 0.762583710154 W -116 0.800268009154 T -117 0.840067808904 T -118 0.841148310956 L -119 0.808534123896 T -120 0.784768867351 P -121 0.77589217181 G -122 0.802178244628 K -123 0.82278835368 P -124 0.84657450825 N -125 0.840191023004 T -126 0.839314716354 L -127 0.841469071033 N -128 0.87209981781 F -129 0.905950528094 Y -130 0.928076776488 A -131 0.921767149058 R -132 0.894172079028 L -133 0.846867906468 M -134 0.763361484685 A -139 0.688570577409 V -144 0.79953355776 I -145 0.839162566272 N -146 0.86771853872 A -147 0.890548150377 T -148 0.901037520063 A -149 0.901272311936 T -150 0.902315482117 F -151 0.890657511096 T -152 0.879036139007 L -153 0.835722081855 E -154 0.747615876342 Y -155 0.58885413093 Q -165 0.579719527195 Q -166 0.639012004863 A -167 0.711858104473 D -168 0.785503603115 S -169 0.827820655363 T -170 0.850464991222 I -171 0.874719824789 T -172 0.89066164726 I -173 0.891953629935 R -174 0.877595008904 G -175 0.870830869332 Y -176 0.861924776284 V -177 0.826864907767 R -178 0.776464350868 D -179 0.744944236764 N - -pH -6.80 diff --git a/train_model/shifts/15038.tab b/train_model/shifts/15038.tab deleted file mode 100644 index a5a211d..0000000 --- a/train_model/shifts/15038.tab +++ /dev/null @@ -1,924 +0,0 @@ -REMARK 7 F HN 8.051 77.067 33.947 -REMARK 7 F HA 4.710 77.067 33.947 -REMARK 7 F C 175.461 77.067 33.947 -REMARK 7 F CA 56.825 77.067 33.947 -REMARK 7 F CB 39.812 77.067 33.947 -REMARK 7 F N 120.500 77.067 33.947 -REMARK 8 E HN 8.626 57.683 33.947 -REMARK 8 E HA 4.193 57.683 33.947 -REMARK 8 E C 176.141 57.683 33.947 -REMARK 8 E CA 56.932 57.683 33.947 -REMARK 8 E CB 30.794 57.683 33.947 -REMARK 8 E CG 36.180 57.683 33.947 -REMARK 8 E N 123.469 57.683 33.947 -REMARK 28 E HN 8.419 72.223 33.947 -REMARK 28 E HA 4.063 72.223 33.947 -REMARK 28 E C 176.146 72.223 33.947 -REMARK 28 E CA 57.076 72.223 33.947 -REMARK 28 E CB 30.774 72.223 33.947 -REMARK 28 E CG 36.413 72.223 33.947 -REMARK 28 E N 120.203 72.223 33.947 -REMARK 29 G HN 8.364 76.270 33.947 -REMARK 29 G HA2 4.758 76.270 33.947 -REMARK 29 G HA3 4.584 76.270 33.947 -REMARK 29 G C 175.976 76.270 33.947 -REMARK 29 G CA 44.686 76.270 33.947 -REMARK 29 G N 110.404 76.270 33.947 -REMARK 30 E HN 8.867 84.180 33.947 -REMARK 30 E HA 3.749 84.180 33.947 -REMARK 30 E C 177.872 84.180 33.947 -REMARK 30 E CA 59.045 84.180 33.947 -REMARK 30 E CB 29.030 84.180 33.947 -REMARK 30 E CG 36.349 84.180 33.947 -REMARK 30 E N 125.251 84.180 33.947 -REMARK 31 E HN 9.842 72.260 33.947 -REMARK 31 E HA 4.312 72.260 33.947 -REMARK 31 E C 176.330 72.260 33.947 -REMARK 31 E CA 57.437 72.260 33.947 -REMARK 31 E CB 28.040 72.260 33.947 -REMARK 31 E CG 35.517 72.260 33.947 -REMARK 31 E N 118.421 72.260 33.947 -REMARK 32 N HN 7.731 56.887 33.947 -REMARK 32 N HA 5.127 56.887 33.947 -REMARK 32 N C 172.750 56.887 33.947 -REMARK 32 N CA 54.111 56.887 33.947 -REMARK 32 N CB 40.161 56.887 33.947 -REMARK 32 N N 116.937 56.887 33.947 -REMARK 33 I HN 7.105 56.340 33.947 -REMARK 33 I HA 4.793 56.340 33.947 -REMARK 33 I CA 57.895 56.340 33.947 -REMARK 33 I CB 40.609 56.340 33.947 -REMARK 33 I N 121.985 56.340 33.947 -REMARK 109 S HN 8.082 56.413 33.947 -REMARK 109 S HA 4.127 56.413 33.947 -REMARK 109 S C 173.569 56.413 33.947 -REMARK 109 S CA 60.141 56.413 33.947 -REMARK 109 S CB 63.935 56.413 33.947 -REMARK 109 S N 112.186 56.413 33.947 -REMARK 127 E HN 8.665 60.193 33.947 -REMARK 127 E HA 4.436 60.193 33.947 -REMARK 127 E C 176.050 60.193 33.947 -REMARK 127 E CA 55.552 60.193 33.947 -REMARK 127 E CB 30.600 60.193 33.947 -REMARK 127 E CG 36.271 60.193 33.947 -REMARK 127 E N 123.173 60.193 33.947 - -DATA SEQUENCE MTTEQEFEKV ELTADGGVIK TILKKGDEGE ENIPKKGNEV TVHYVGKLES -DATA SEQUENCE TGKVFDSSFD RNVPFKFHLE QGEVIKGWDI CVSSMRKNEK CLVRIESMYG -DATA SEQUENCE YGDEGCGESI PGNSVLLFEI ELLSFRELEH HHHHH - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 T HA 4.479 - 2 T C 174.348 - 2 T CA 61.838 - 2 T CB 69.919 - 3 T HN 8.289 - 3 T HA 4.282 - 3 T C 174.404 - 3 T CA 62.140 - 3 T CB 69.658 - 3 T N 116.640 - 4 E HN 8.567 - 4 E HA 4.156 - 4 E C 176.216 - 4 E CA 56.929 - 4 E CB 29.821 - 4 E CG 36.136 - 4 E N 123.469 - 5 Q HN 8.222 - 5 Q HA 4.167 - 5 Q C 175.216 - 5 Q CA 55.674 - 5 Q CB 29.553 - 5 Q CG 33.773 - 5 Q N 120.797 - 6 E HN 8.171 - 6 E HA 4.080 - 6 E C 175.870 - 6 E CA 56.400 - 6 E CB 30.335 - 6 E CG 36.084 - 6 E N 122.100 - 9 K HN 8.396 - 9 K HA 5.100 - 9 K C 176.168 - 9 K CA 55.428 - 9 K CB 34.214 - 9 K CG 24.975 - 9 K N 124.954 - 10 V HN 9.445 - 10 V HA 4.278 - 10 V C 174.967 - 10 V CA 60.951 - 10 V CB 34.681 - 10 V N 124.360 - 11 E HN 9.021 - 11 E HA 4.369 - 11 E C 174.797 - 11 E CA 56.728 - 11 E CB 28.655 - 11 E CG 36.312 - 11 E N 127.924 - 12 L HN 8.396 - 12 L HA 4.311 - 12 L C 176.600 - 12 L CA 55.292 - 12 L CB 42.624 - 12 L CG 27.242 - 12 L N 124.954 - 13 T HN 7.328 - 13 T HA 4.530 - 13 T C 175.180 - 13 T CA 59.603 - 13 T CB 70.742 - 13 T N 106.841 - 14 A HN 8.689 - 14 A HA 4.247 - 14 A C 177.522 - 14 A CA 53.875 - 14 A CB 17.920 - 14 A N 123.733 - 15 D HN 7.516 - 15 D HA 4.518 - 15 D C 177.402 - 15 D CA 52.635 - 15 D CB 40.912 - 15 D N 113.967 - 16 G HN 7.986 - 16 G HA2 4.080 - 16 G HA3 3.529 - 16 G C 175.233 - 16 G CA 45.798 - 16 G N 108.919 - 17 G HN 8.681 - 17 G HA2 4.513 - 17 G HA3 4.513 - 17 G C 172.684 - 17 G CA 46.672 - 17 G N 108.663 - 18 V HN 6.903 - 18 V HA 4.855 - 18 V C 174.737 - 18 V CA 62.035 - 18 V CB 33.315 - 18 V N 117.234 - 19 I HN 8.243 - 19 I HA 4.665 - 19 I C 174.360 - 19 I CA 60.736 - 19 I CB 41.856 - 19 I N 126.439 - 20 K HN 9.345 - 20 K HA 5.296 - 20 K C 173.618 - 20 K CA 54.842 - 20 K CB 36.261 - 20 K CG 26.334 - 20 K N 129.408 - 21 T HN 9.597 - 21 T HA 4.923 - 21 T C 174.648 - 21 T CA 61.703 - 21 T CB 70.230 - 21 T N 123.469 - 22 I HN 9.248 - 22 I HA 3.637 - 22 I C 174.348 - 22 I CA 64.258 - 22 I CB 37.551 - 22 I N 128.517 - 23 L HN 8.498 - 23 L HA 4.180 - 23 L C 177.521 - 23 L CA 55.460 - 23 L CB 42.239 - 23 L CG 26.868 - 23 L N 128.517 - 24 K HN 8.020 - 24 K HA 4.392 - 24 K C 174.465 - 24 K CA 55.848 - 24 K CB 35.692 - 24 K CG 24.462 - 24 K N 120.797 - 25 K HN 8.657 - 25 K HA 4.178 - 25 K C 177.616 - 25 K CA 57.218 - 25 K CB 32.846 - 25 K CG 25.160 - 25 K N 126.439 - 26 G HN 9.728 - 26 G HA2 3.408 - 26 G HA3 4.120 - 26 G C 173.278 - 26 G CA 43.709 - 26 G N 110.404 - 27 D HN 8.550 - 27 D HA 4.401 - 27 D C 175.993 - 27 D CA 55.105 - 27 D CB 41.688 - 27 D N 121.391 - 34 P HA 4.065 - 34 P C 173.754 - 34 P CA 61.962 - 34 P CB 31.877 - 34 P CG 26.415 - 35 K HN 7.101 - 35 K HA 4.377 - 35 K C 175.712 - 35 K CA 53.404 - 35 K CB 35.229 - 35 K CG 25.114 - 35 K N 116.046 - 36 K HN 8.144 - 36 K HA 3.515 - 36 K C 176.774 - 36 K CA 58.608 - 36 K CB 32.089 - 36 K CG 24.135 - 36 K N 120.797 - 37 G HN 9.113 - 37 G HA2 3.494 - 37 G HA3 4.330 - 37 G C 175.329 - 37 G CA 44.853 - 37 G N 113.967 - 38 N HN 8.447 - 38 N HA 4.663 - 38 N C 174.878 - 38 N CA 53.557 - 38 N CB 39.155 - 38 N CG 176.447 - 38 N N 117.828 - 39 E HN 8.331 - 39 E HA 4.254 - 39 E C 175.656 - 39 E CA 55.804 - 39 E CB 31.464 - 39 E CG 37.173 - 39 E N 121.094 - 40 V HN 9.138 - 40 V HA 4.699 - 40 V C 173.240 - 40 V CA 59.559 - 40 V CB 32.896 - 40 V N 125.845 - 41 T HN 8.328 - 41 T HA 4.982 - 41 T C 174.455 - 41 T CA 61.964 - 41 T CB 69.623 - 41 T N 117.531 - 42 V HN 9.581 - 42 V HA 5.669 - 42 V C 174.919 - 42 V CA 57.930 - 42 V CB 35.321 - 42 V N 117.828 - 43 H HN 8.333 - 43 H HA 5.407 - 43 H C 176.136 - 43 H CA 54.147 - 43 H CB 35.339 - 43 H N 119.906 - 44 Y HN 9.622 - 44 Y HA 6.247 - 44 Y C 172.857 - 44 Y CA 56.304 - 44 Y CB 43.537 - 44 Y N 117.234 - 45 V HN 8.735 - 45 V HA 4.520 - 45 V C 175.200 - 45 V CA 62.212 - 45 V CB 35.550 - 45 V N 118.125 - 46 G HN 9.126 - 46 G HA2 4.539 - 46 G HA3 4.506 - 46 G C 170.771 - 46 G CA 45.601 - 46 G N 114.858 - 47 K HN 9.121 - 47 K HA 5.176 - 47 K C 175.830 - 47 K CA 53.937 - 47 K CB 37.021 - 47 K CG 25.028 - 47 K N 123.469 - 48 L HN 8.016 - 48 L HA 4.692 - 48 L C 178.031 - 48 L CA 54.231 - 48 L CB 41.678 - 48 L CG 24.532 - 48 L N 121.391 - 49 E HN 8.085 - 49 E HA 3.835 - 49 E C 178.118 - 49 E CA 59.974 - 49 E CB 30.322 - 49 E CG 37.653 - 49 E N 124.954 - 50 S HN 9.220 - 50 S HA 4.154 - 50 S C 176.751 - 50 S CA 60.230 - 50 S CB 62.229 - 50 S N 112.186 - 51 T HN 6.784 - 51 T HA 4.520 - 51 T C 176.342 - 51 T CA 60.760 - 51 T CB 71.046 - 51 T N 105.653 - 52 G HN 8.296 - 52 G HA2 3.680 - 52 G HA3 4.096 - 52 G C 173.336 - 52 G CA 45.711 - 52 G N 112.483 - 53 K HN 7.479 - 53 K HA 4.218 - 53 K C 176.513 - 53 K CA 56.217 - 53 K CB 33.430 - 53 K CG 24.806 - 53 K N 119.609 - 54 V HN 8.511 - 54 V HA 4.244 - 54 V C 176.879 - 54 V CA 62.409 - 54 V CB 32.697 - 54 V N 126.109 - 55 F HN 8.325 - 55 F HA 5.036 - 55 F C 174.856 - 55 F CA 55.758 - 55 F CB 40.399 - 55 F N 124.063 - 56 D HN 6.884 - 56 D HA 4.801 - 56 D C 173.688 - 56 D CA 54.956 - 56 D CB 43.616 - 56 D N 120.500 - 57 S HN 8.038 - 57 S HA 4.796 - 57 S C 174.997 - 57 S CA 55.792 - 57 S CB 64.961 - 57 S N 118.421 - 58 S HN 8.429 - 58 S HA 4.080 - 58 S C 177.399 - 58 S CA 61.499 - 58 S CB 65.069 - 58 S N 123.766 - 59 F HN 7.276 - 59 F HA 3.851 - 59 F C 178.929 - 59 F CA 61.010 - 59 F CB 38.129 - 59 F N 121.845 - 60 D HN 7.534 - 60 D HA 4.343 - 60 D C 177.295 - 60 D CA 56.921 - 60 D CB 40.298 - 60 D N 119.015 - 61 R HN 7.224 - 61 R HA 4.378 - 61 R C 175.798 - 61 R CA 55.209 - 61 R CB 32.610 - 61 R CG 28.799 - 61 R N 115.452 - 62 N HN 7.946 - 62 N HA 4.392 - 62 N C 173.776 - 62 N CA 54.269 - 62 N CB 38.597 - 62 N CG 178.097 - 62 N N 115.196 - 63 V HN 7.278 - 63 V HA 4.628 - 63 V CA 62.601 - 63 V CB 35.186 - 63 V N 115.155 - 64 P HA 4.516 - 64 P C 174.254 - 64 P CA 62.601 - 64 P CB 31.977 - 64 P CG 26.203 - 65 F HN 9.109 - 65 F HA 4.821 - 65 F C 173.320 - 65 F CA 57.292 - 65 F CB 42.894 - 65 F N 123.469 - 66 K HN 7.474 - 66 K HA 5.378 - 66 K C 175.026 - 66 K CA 53.876 - 66 K CB 35.471 - 66 K CG 24.844 - 66 K N 125.548 - 67 F HN 8.114 - 67 F HA 4.469 - 67 F C 172.049 - 67 F CA 55.662 - 67 F CB 40.087 - 67 F N 115.419 - 68 H HN 8.983 - 68 H HA 5.482 - 68 H C 174.742 - 68 H CA 55.348 - 68 H CB 28.470 - 68 H N 118.421 - 69 L HN 8.317 - 69 L HA 4.016 - 69 L CA 56.060 - 69 L CB 42.903 - 69 L CG 26.005 - 69 L N 126.736 - 70 E HN 9.618 - 70 E HA 3.847 - 70 E C 174.818 - 70 E CA 58.625 - 70 E CB 27.456 - 70 E CG 37.515 - 70 E N 124.954 - 71 Q HN 8.248 - 71 Q HA 4.678 - 71 Q CA 54.218 - 71 Q CB 30.422 - 71 Q CG 34.235 - 71 Q N 114.858 - 72 G HN 8.362 - 72 G HA2 4.145 - 72 G HA3 4.059 - 72 G C 175.783 - 72 G CA 46.838 - 72 G N 110.404 - 73 E HN 9.085 - 73 E HA 4.187 - 73 E C 175.522 - 73 E CA 57.443 - 73 E CB 31.378 - 73 E CG 36.894 - 73 E N 118.421 - 74 V HN 6.862 - 74 V HA 4.281 - 74 V C 175.773 - 74 V CA 57.468 - 74 V CB 36.344 - 74 V N 108.919 - 75 I HN 7.462 - 75 I HA 3.844 - 75 I C 177.618 - 75 I CA 62.213 - 75 I CB 37.337 - 75 I N 113.373 - 76 K HN 9.047 - 76 K HA 4.282 - 76 K C 180.009 - 76 K CA 59.482 - 76 K CB 32.740 - 76 K CG 25.021 - 76 K N 124.954 - 77 G HN 9.775 - 77 G HA2 3.786 - 77 G HA3 3.618 - 77 G C 175.261 - 77 G CA 47.402 - 77 G N 101.199 - 78 W HN 7.817 - 78 W HA 4.017 - 78 W C 177.610 - 78 W CA 61.524 - 78 W CB 28.655 - 78 W N 120.203 - 79 D HN 6.967 - 79 D HA 4.738 - 79 D C 179.125 - 79 D CA 58.492 - 79 D CB 41.181 - 79 D N 121.688 - 80 I HN 8.173 - 80 I HA 3.617 - 80 I C 177.849 - 80 I CA 64.758 - 80 I CB 39.198 - 80 I N 118.125 - 81 C HN 7.961 - 81 C HA 4.456 - 81 C C 178.812 - 81 C CA 63.059 - 81 C CB 27.732 - 81 C N 116.937 - 82 V HN 9.434 - 82 V HA 3.476 - 82 V C 176.456 - 82 V CA 66.977 - 82 V CB 30.171 - 82 V N 121.688 - 83 S HN 7.541 - 83 S HA 3.964 - 83 S C 173.661 - 83 S CA 61.551 - 83 S CB 63.239 - 83 S N 111.889 - 84 S HN 7.471 - 84 S HA 4.530 - 84 S C 174.314 - 84 S CA 58.440 - 84 S CB 65.929 - 84 S N 114.264 - 85 M HN 7.441 - 85 M HA 4.262 - 85 M C 172.768 - 85 M CA 56.502 - 85 M CB 36.378 - 85 M CG 31.940 - 85 M N 124.657 - 86 R HN 7.045 - 86 R HA 4.879 - 86 R C 177.468 - 86 R CA 53.395 - 86 R CB 33.244 - 86 R CG 28.500 - 86 R N 114.264 - 87 K HN 8.818 - 87 K HA 3.554 - 87 K C 175.382 - 87 K CA 60.175 - 87 K CB 33.195 - 87 K CG 25.622 - 87 K N 121.391 - 88 N HN 8.943 - 88 N HA 4.291 - 88 N C 174.124 - 88 N CA 56.703 - 88 N CB 36.677 - 88 N N 116.640 - 89 E HN 8.677 - 89 E HA 4.358 - 89 E C 174.903 - 89 E CA 56.190 - 89 E CB 33.096 - 89 E CG 37.674 - 89 E N 122.876 - 90 K HN 8.580 - 90 K HA 5.542 - 90 K C 175.593 - 90 K CA 54.210 - 90 K CB 36.189 - 90 K CG 26.226 - 90 K N 123.469 - 91 C HN 9.673 - 91 C HA 5.524 - 91 C C 170.527 - 91 C CA 54.690 - 91 C CB 32.542 - 91 C N 122.579 - 92 L HN 8.984 - 92 L HA 5.458 - 92 L C 175.596 - 92 L CA 53.413 - 92 L CB 44.972 - 92 L CG 27.790 - 92 L N 122.282 - 93 V HN 10.107 - 93 V HA 5.506 - 93 V C 171.051 - 93 V CA 58.200 - 93 V CB 35.276 - 93 V N 126.224 - 94 R HN 8.949 - 94 R HA 5.133 - 94 R C 175.823 - 94 R CA 56.219 - 94 R CB 32.039 - 94 R CG 28.711 - 94 R N 130.596 - 95 I HN 9.655 - 95 I HA 4.899 - 95 I C 175.215 - 95 I CA 60.582 - 95 I CB 37.359 - 95 I N 129.905 - 96 E HN 9.213 - 96 E HA 4.320 - 96 E C 177.897 - 96 E CA 57.568 - 96 E CB 29.676 - 96 E CG 37.489 - 96 E N 126.439 - 97 S HN 8.693 - 97 S HA 4.370 - 97 S C 178.668 - 97 S CA 62.800 - 97 S CB 64.591 - 97 S N 115.749 - 98 M HN 8.937 - 98 M HA 4.170 - 98 M C 179.250 - 98 M CA 58.702 - 98 M CB 31.047 - 98 M CG 36.743 - 98 M N 121.985 - 99 Y HN 7.927 - 99 Y HA 4.435 - 99 Y C 173.125 - 99 Y CA 58.064 - 99 Y CB 39.570 - 99 Y N 116.640 - 100 G HN 7.802 - 100 G HA2 3.223 - 100 G HA3 4.309 - 100 G C 173.213 - 100 G CA 45.062 - 100 G N 110.998 - 101 Y HN 9.407 - 101 Y HA 4.443 - 101 Y C 176.014 - 101 Y CA 58.944 - 101 Y CB 37.732 - 101 Y N 126.439 - 102 G HN 8.231 - 102 G HA2 4.001 - 102 G HA3 3.715 - 102 G C 175.685 - 102 G CA 46.447 - 102 G N 107.138 - 103 D HN 8.983 - 103 D HA 4.277 - 103 D C 176.677 - 103 D CA 56.352 - 103 D CB 40.640 - 103 D N 124.954 - 104 E HN 8.552 - 104 E HA 4.139 - 104 E C 179.142 - 104 E CA 58.100 - 104 E CB 30.076 - 104 E CG 36.582 - 104 E N 117.531 - 105 G HN 7.188 - 105 G HA2 3.137 - 105 G HA3 4.012 - 105 G C 171.730 - 105 G CA 44.214 - 105 G N 104.168 - 106 C HN 9.026 - 106 C HA 4.253 - 106 C C 173.438 - 106 C CA 57.814 - 106 C CB 26.162 - 106 C N 121.949 - 107 G HN 8.584 - 107 G HA2 3.706 - 107 G HA3 3.954 - 107 G C 173.461 - 107 G CA 45.258 - 107 G N 114.561 - 108 E HN 8.503 - 108 E HA 4.051 - 108 E C 178.118 - 108 E CA 57.478 - 108 E CB 29.835 - 108 E CG 36.383 - 108 E N 119.609 - 110 I HN 6.570 - 110 I HA 4.235 - 110 I CA 58.031 - 110 I CB 39.086 - 110 I N 116.937 - 111 P HA 4.510 - 111 P C 179.076 - 111 P CA 61.703 - 111 P CB 32.729 - 111 P CG 27.003 - 112 G HN 9.018 - 112 G HA2 3.461 - 112 G HA3 3.714 - 112 G C 172.723 - 112 G CA 46.262 - 112 G N 111.592 - 113 N HN 8.381 - 113 N HA 4.278 - 113 N C 174.643 - 113 N CA 54.388 - 113 N CB 37.204 - 113 N N 116.937 - 114 S HN 7.617 - 114 S HA 4.517 - 114 S C 172.904 - 114 S CA 59.864 - 114 S CB 64.678 - 114 S N 113.077 - 115 V HN 8.500 - 115 V HA 4.341 - 115 V C 176.075 - 115 V CA 62.705 - 115 V CB 31.546 - 115 V N 124.360 - 116 L HN 9.104 - 116 L HA 5.002 - 116 L C 174.923 - 116 L CA 53.123 - 116 L CB 45.379 - 116 L CG 26.714 - 116 L N 128.814 - 117 L HN 9.009 - 117 L HA 5.601 - 117 L C 176.574 - 117 L CA 52.750 - 117 L CB 44.693 - 117 L CG 26.123 - 117 L N 121.391 - 118 F HN 9.375 - 118 F HA 6.155 - 118 F C 176.518 - 118 F CA 55.411 - 118 F CB 42.385 - 118 F N 117.531 - 119 E HN 8.905 - 119 E HA 5.604 - 119 E C 175.947 - 119 E CA 60.489 - 119 E CB 31.189 - 119 E CG 36.767 - 119 E N 122.876 - 120 I HN 8.912 - 120 I HA 4.965 - 120 I C 173.341 - 120 I CA 60.568 - 120 I CB 41.927 - 120 I N 123.000 - 121 E HN 9.074 - 121 E HA 5.445 - 121 E C 175.254 - 121 E CA 53.941 - 121 E CB 33.897 - 121 E CG 36.113 - 121 E N 128.221 - 122 L HN 8.112 - 122 L HA 4.680 - 122 L C 174.472 - 122 L CA 54.403 - 122 L CB 40.796 - 122 L CG 29.000 - 122 L N 127.033 - 123 L HN 8.704 - 123 L HA 4.385 - 123 L C 177.614 - 123 L CA 57.095 - 123 L CB 42.226 - 123 L CG 27.502 - 123 L N 128.814 - 124 S HN 7.602 - 124 S HA 4.161 - 124 S C 171.375 - 124 S CA 57.545 - 124 S CB 63.359 - 124 S N 105.653 - 125 F HN 7.818 - 125 F HA 5.451 - 125 F C 173.154 - 125 F CA 56.463 - 125 F CB 42.301 - 125 F N 113.373 - 126 R HN 8.934 - 126 R HA 4.693 - 126 R C 174.013 - 126 R CA 54.654 - 126 R CB 33.064 - 126 R CG 26.664 - 126 R N 116.046 - -S2 -2 0.431717142663 T -3 0.444749262734 T -4 0.471010741716 E -5 0.524375066033 Q -6 0.595662216781 E -9 0.80540165559 K -10 0.782806173909 V -11 0.751070945199 E -12 0.718985851533 L -13 0.738281212954 T -14 0.743129783453 A -15 0.776520217008 D -16 0.786224615385 G -17 0.827203696317 G -18 0.854923359419 V -19 0.877732032857 I -20 0.894095661801 K -21 0.872248908597 T -22 0.843982840984 I -23 0.747558566272 L -24 0.732857901979 K -25 0.729508417567 K -26 0.800211555177 G -27 0.818670093148 D -34 0.891966380588 P -35 0.877256443057 K -36 0.836534906131 K -37 0.75991265719 G -38 0.738498508797 N -39 0.749458561128 E -40 0.833730563274 V -41 0.87749938389 T -42 0.922387816378 V -43 0.922007387822 H -44 0.923905600457 Y -45 0.905640811656 V -46 0.893086988982 G -47 0.883695980194 K -48 0.876016777791 L -49 0.876716179705 E -50 0.852311333398 S -51 0.797308819591 T -52 0.70723896071 G -53 0.676914932431 K -54 0.703018267212 V -55 0.780496757851 F -56 0.838974867451 D -57 0.869383059258 S -58 0.895162511707 S -59 0.902713085694 F -60 0.887683958599 D -61 0.861382062402 R -62 0.847162581009 N -63 0.8465452936 V -64 0.860771982235 P -65 0.87423766698 F -66 0.884323817774 K -67 0.862626444387 F -68 0.843848108205 H -69 0.834112679352 L -70 0.845593570238 E -71 0.836868463651 Q -72 0.838656313291 G -73 0.846307564224 E -74 0.87584150064 V -75 0.879824992558 I -76 0.881955425308 K -77 0.886792363626 G -78 0.900852000271 W -79 0.913402796083 D -80 0.913582872321 I -81 0.914851112663 C -82 0.897991842451 V -83 0.878891405348 S -84 0.861649410681 S -85 0.870253721747 M -86 0.887109843639 R -87 0.884540064825 K -88 0.873372517399 N -89 0.87326687256 E -90 0.898757112776 K -91 0.928285795484 C -92 0.939426404813 L -93 0.939476861155 V -94 0.906505656065 R -95 0.887304203573 I -96 0.868565909441 E -97 0.87445498201 S -98 0.861597466606 M -99 0.833989299459 Y -100 0.800559982702 G -101 0.801444933622 Y -102 0.822336541654 G -103 0.861562799912 D -104 0.86712845598 E -105 0.85158939843 G -106 0.811171202782 C -107 0.784136212018 G -108 0.791004416291 E -110 0.84074881266 I -111 0.83584633591 P -112 0.822864168869 G -113 0.787244259791 N -114 0.78716314209 S -115 0.809691208994 V -116 0.873646793039 L -117 0.912007464407 L -118 0.928960319237 F -119 0.925668706708 E -120 0.915173573637 I -121 0.893483868928 E -122 0.869163430628 L -123 0.86340058632 L -124 0.8769832775 S -125 0.901007892022 F -126 0.910923829963 R - -pH -6.80 diff --git a/train_model/shifts/15048.tab b/train_model/shifts/15048.tab deleted file mode 100644 index 0a2da41..0000000 --- a/train_model/shifts/15048.tab +++ /dev/null @@ -1,1131 +0,0 @@ -REMARK 30 Q HN 6.623 44.980 27.287 -REMARK 30 Q HA 4.750 44.980 27.287 -REMARK 30 Q C 173.608 44.980 27.287 -REMARK 30 Q CA 52.888 44.980 27.287 -REMARK 30 Q CB 31.872 44.980 27.287 -REMARK 30 Q N 113.749 44.980 27.287 -REMARK 31 F HN 8.679 48.943 27.287 -REMARK 31 F HA 5.094 48.943 27.287 -REMARK 31 F C 174.794 48.943 27.287 -REMARK 31 F CA 55.592 48.943 27.287 -REMARK 31 F CB 39.399 48.943 27.287 -REMARK 31 F N 123.857 48.943 27.287 -REMARK 32 V HN 7.796 54.530 27.287 -REMARK 32 V HA 4.360 54.530 27.287 -REMARK 32 V C 172.819 54.530 27.287 -REMARK 32 V CA 59.840 54.530 27.287 -REMARK 32 V CB 32.885 54.530 27.287 -REMARK 32 V N 126.365 54.530 27.287 -REMARK 33 D HN 8.124 60.640 27.287 -REMARK 33 D HA 4.281 60.640 27.287 -REMARK 33 D C 176.751 60.640 27.287 -REMARK 33 D CA 54.898 60.640 27.287 -REMARK 33 D CB 41.680 60.640 27.287 -REMARK 33 D N 122.451 60.640 27.287 -REMARK 34 S HN 7.683 60.680 27.287 -REMARK 34 S HA 4.438 60.680 27.287 -REMARK 34 S C 172.984 60.680 27.287 -REMARK 34 S CA 57.249 60.680 27.287 -REMARK 34 S CB 63.404 60.680 27.287 -REMARK 34 S N 113.479 60.680 27.287 -REMARK 35 Y HN 8.582 57.527 27.287 -REMARK 35 Y HA 3.860 57.527 27.287 -REMARK 35 Y C 175.481 57.527 27.287 -REMARK 35 Y CA 58.706 57.527 27.287 -REMARK 35 Y CB 39.502 57.527 27.287 -REMARK 35 Y N 127.130 57.527 27.287 -REMARK 36 D HN 7.929 57.197 27.287 -REMARK 36 D HA 4.585 57.197 27.287 -REMARK 36 D CA 52.645 57.197 27.287 -REMARK 36 D N 130.714 57.197 27.287 -REMARK 37 P HA 5.037 55.600 27.287 -REMARK 37 P C 178.312 55.600 27.287 -REMARK 37 P CA 63.612 55.600 27.287 -REMARK 37 P CB 32.777 55.600 27.287 -REMARK 38 T HN 8.961 51.053 27.287 -REMARK 38 T HA 4.449 51.053 27.287 -REMARK 38 T C 174.732 51.053 27.287 -REMARK 38 T CA 62.085 51.053 27.287 -REMARK 38 T CB 69.932 51.053 27.287 -REMARK 38 T N 110.411 51.053 27.287 -REMARK 39 I HN 6.889 45.923 27.287 -REMARK 39 I HA 4.212 45.923 27.287 -REMARK 39 I C 175.273 45.923 27.287 -REMARK 39 I CA 60.982 45.923 27.287 -REMARK 39 I CB 39.232 45.923 27.287 -REMARK 39 I N 120.299 45.923 27.287 -REMARK 50 N HA 4.443 45.633 27.287 -REMARK 50 N C 175.523 45.633 27.287 -REMARK 50 N CA 53.773 45.633 27.287 -REMARK 50 N CB 36.780 45.633 27.287 -REMARK 51 G HN 8.557 44.647 27.287 -REMARK 51 G HA2 3.561 44.647 27.287 -REMARK 51 G HA3 4.153 44.647 27.287 -REMARK 51 G C 176.251 44.647 27.287 -REMARK 51 G CA 45.298 44.647 27.287 -REMARK 51 G N 103.795 44.647 27.287 -REMARK 69 I HN 8.472 48.387 27.287 -REMARK 69 I HA 4.208 48.387 27.287 -REMARK 69 I C 176.147 48.387 27.287 -REMARK 69 I CA 59.533 48.387 27.287 -REMARK 69 I CB 39.164 48.387 27.287 -REMARK 69 I N 123.707 48.387 27.287 -REMARK 70 F HN 8.808 52.007 27.287 -REMARK 70 F CA 54.898 52.007 27.287 -REMARK 70 F N 128.191 52.007 27.287 -REMARK 73 T HA 4.367 48.850 27.287 -REMARK 73 T C 175.939 48.850 27.287 -REMARK 73 T CA 62.955 48.850 27.287 -REMARK 73 T CB 68.409 48.850 27.287 -REMARK 74 Y HN 7.884 44.010 27.287 -REMARK 74 Y HA 4.553 44.010 27.287 -REMARK 74 Y C 176.147 44.010 27.287 -REMARK 74 Y CA 58.311 44.010 27.287 -REMARK 74 Y CB 36.650 44.010 27.287 -REMARK 74 Y N 122.193 44.010 27.287 -REMARK 106 M HN 7.532 44.910 27.287 -REMARK 106 M HA 4.305 44.910 27.287 -REMARK 106 M C 177.875 44.910 27.287 -REMARK 106 M CA 57.824 44.910 27.287 -REMARK 106 M CB 32.733 44.910 27.287 -REMARK 106 M N 119.243 44.910 27.287 -REMARK 107 V HN 8.220 52.143 27.287 -REMARK 107 V HA 4.152 52.143 27.287 -REMARK 107 V C 177.502 52.143 27.287 -REMARK 107 V CA 63.049 52.143 27.287 -REMARK 107 V CB 32.083 52.143 27.287 -REMARK 107 V N 114.323 52.143 27.287 -REMARK 108 G HN 7.985 59.787 27.287 -REMARK 108 G HA2 3.852 59.787 27.287 -REMARK 108 G HA3 4.035 59.787 27.287 -REMARK 108 G C 174.524 59.787 27.287 -REMARK 108 G CA 45.824 59.787 27.287 -REMARK 108 G N 110.369 59.787 27.287 -REMARK 109 K HN 8.396 63.587 27.287 -REMARK 109 K HA 4.333 63.587 27.287 -REMARK 109 K C 176.210 63.587 27.287 -REMARK 109 K CA 55.819 63.587 27.287 -REMARK 109 K CB 31.623 63.587 27.287 -REMARK 109 K N 121.527 63.587 27.287 -REMARK 110 V HN 7.567 62.217 27.287 -REMARK 110 V HA 4.122 62.217 27.287 -REMARK 110 V C 175.356 62.217 27.287 -REMARK 110 V CA 61.804 62.217 27.287 -REMARK 110 V CB 32.887 62.217 27.287 -REMARK 110 V N 119.770 62.217 27.287 -REMARK 111 Q HN 8.408 54.683 27.287 -REMARK 111 Q HA 4.436 54.683 27.287 -REMARK 111 Q C 174.740 54.683 27.287 -REMARK 111 Q CA 55.789 54.683 27.287 -REMARK 111 Q CB 28.503 54.683 27.287 -REMARK 111 Q N 124.360 54.683 27.287 -REMARK 169 K HN 7.737 45.760 27.287 -REMARK 169 K C 178.624 45.760 27.287 -REMARK 169 K CA 58.661 45.760 27.287 -REMARK 169 K CB 32.233 45.760 27.287 -REMARK 169 K N 120.624 45.760 27.287 -REMARK 170 I HN 7.691 51.053 27.287 -REMARK 170 I HA 3.966 51.053 27.287 -REMARK 170 I C 177.542 51.053 27.287 -REMARK 170 I CA 63.047 51.053 27.287 -REMARK 170 I CB 38.151 51.053 27.287 -REMARK 170 I N 120.387 51.053 27.287 -REMARK 171 D HN 8.326 57.050 27.287 -REMARK 171 D HA 4.615 57.050 27.287 -REMARK 171 D C 178.124 57.050 27.287 -REMARK 171 D CA 55.790 57.050 27.287 -REMARK 171 D CB 40.764 57.050 27.287 -REMARK 171 D N 122.538 57.050 27.287 - -DATA SEQUENCE SPQSKSRKIA ILGYRSVGKS SLTIQFVEGQ FVDSYDPTIE NTFTKLITVN -DATA SEQUENCE GQEYHLQLVD TAGQDEYSIF PQTYSIDING YILVYSVTSI KSFEVIKVIH -DATA SEQUENCE GKLLDMVGKV QIPIMLVGNK KDLHMERVIS YEEGKALAES WNAAFLESSA -DATA SEQUENCE KENQTAVDVF RRIILEAEKI DGAASQGKSS CSVM - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 5 K HA 4.510 - 5 K C 175.772 - 5 K CA 55.553 - 5 K CB 34.277 - 6 S HN 8.714 - 6 S HA 5.607 - 6 S C 175.668 - 6 S CA 57.431 - 6 S CB 63.869 - 6 S N 120.138 - 7 R HN 8.684 - 7 R HA 4.869 - 7 R C 173.317 - 7 R CA 53.346 - 7 R CB 34.591 - 7 R N 125.546 - 8 K HN 9.332 - 8 K HA 5.493 - 8 K C 174.586 - 8 K CA 54.858 - 8 K CB 33.742 - 8 K N 126.758 - 9 I HN 9.150 - 9 I HA 4.763 - 9 I C 174.336 - 9 I CA 56.742 - 9 I CB 40.192 - 9 I N 129.026 - 10 A HN 7.822 - 10 A HA 5.144 - 10 A C 174.961 - 10 A CA 50.668 - 10 A CB 20.168 - 10 A N 128.138 - 11 I HN 8.913 - 11 I HA 4.992 - 11 I C 174.586 - 11 I CA 61.513 - 11 I CB 38.438 - 11 I N 124.253 - 12 L HN 9.505 - 12 L HA 4.833 - 12 L C 175.502 - 12 L CA 53.529 - 12 L CB 45.328 - 12 L N 128.185 - 13 G HN 9.288 - 13 G HA2 1.906 - 13 G HA3 3.899 - 13 G C 172.900 - 13 G CA 44.958 - 13 G N 106.543 - 14 Y HN 9.407 - 14 Y HA 5.294 - 14 Y C 174.274 - 14 Y CA 56.923 - 14 Y CB 39.527 - 14 Y N 122.936 - 15 R HN 6.673 - 15 R HA 4.232 - 15 R C 176.434 - 15 R CA 57.229 - 15 R CB 29.871 - 15 R N 125.464 - 16 S HN 9.922 - 16 S HA 4.457 - 16 S C 174.565 - 16 S CA 59.945 - 16 S CB 62.484 - 16 S N 118.716 - 17 V HN 7.709 - 17 V HA 4.086 - 17 V C 174.316 - 17 V CA 62.677 - 17 V CB 31.690 - 17 V N 113.706 - 18 G HN 8.564 - 18 G HA2 4.535 - 18 G HA3 4.661 - 18 G C 174.128 - 18 G CA 45.785 - 18 G N 109.140 - 19 K HN 10.395 - 19 K HA 3.614 - 19 K C 179.727 - 19 K CA 61.050 - 19 K CB 29.528 - 19 K N 125.893 - 20 S HN 9.380 - 20 S HA 4.119 - 20 S C 175.981 - 20 S CA 61.282 - 20 S N 120.577 - 21 S HN 9.154 - 21 S HA 3.504 - 21 S C 177.812 - 21 S CA 62.400 - 21 S N 119.901 - 22 L HN 9.162 - 22 L HA 3.952 - 22 L C 177.105 - 22 L CA 58.811 - 22 L CB 42.942 - 22 L N 126.004 - 23 T HN 7.699 - 23 T HA 3.596 - 23 T C 176.147 - 23 T CA 68.294 - 23 T CB 67.237 - 23 T N 117.617 - 24 I HN 8.901 - 24 I HA 3.064 - 24 I C 178.204 - 24 I CA 65.524 - 24 I N 122.739 - 25 Q HN 7.960 - 25 Q HA 4.167 - 25 Q C 177.771 - 25 Q CA 58.682 - 25 Q CB 30.999 - 25 Q N 122.614 - 26 F HN 7.684 - 26 F HA 4.306 - 26 F C 176.688 - 26 F CA 59.612 - 26 F CB 39.774 - 26 F N 117.844 - 27 V HN 8.829 - 27 V HA 2.907 - 27 V C 177.167 - 27 V CA 66.604 - 27 V CB 32.410 - 27 V N 117.751 - 28 E HN 9.000 - 28 E HA 4.500 - 28 E C 177.875 - 28 E CA 55.598 - 28 E CB 31.332 - 28 E N 116.744 - 29 G HN 7.744 - 29 G HA2 3.913 - 29 G HA3 4.207 - 29 G C 173.920 - 29 G CA 46.438 - 29 G N 110.353 - 40 E HN 8.537 - 40 E HA 4.144 - 40 E C 174.669 - 40 E CA 54.543 - 40 E CB 31.204 - 40 E CG 32.059 - 40 E N 129.792 - 41 N HN 8.404 - 41 N HA 4.920 - 41 N C 173.046 - 41 N CA 52.012 - 41 N CB 42.386 - 41 N N 125.218 - 42 T HN 7.921 - 42 T HA 5.318 - 42 T C 174.295 - 42 T CA 61.123 - 42 T CB 69.077 - 42 T N 118.453 - 43 F HN 9.299 - 43 F HA 4.782 - 43 F C 175.106 - 43 F CA 56.614 - 43 F CB 42.739 - 43 F N 127.717 - 44 T HN 8.731 - 44 T HA 5.517 - 44 T C 173.400 - 44 T CA 60.155 - 44 T CB 71.398 - 44 T N 114.740 - 45 K HN 8.409 - 45 K HA 4.365 - 45 K C 173.150 - 45 K CA 55.140 - 45 K CB 37.284 - 45 K N 123.463 - 46 L HN 8.291 - 46 L HA 5.380 - 46 L C 176.543 - 46 L CA 54.073 - 46 L CB 42.727 - 46 L N 129.261 - 47 I HN 9.031 - 47 I HA 3.995 - 47 I C 172.546 - 47 I CA 59.706 - 47 I CB 42.078 - 47 I N 122.538 - 48 T HN 8.581 - 48 T HA 5.377 - 48 T C 174.628 - 48 T CA 61.383 - 48 T CB 69.105 - 48 T N 123.464 - 49 V HN 9.217 - 49 V HA 4.299 - 49 V CA 61.406 - 49 V CB 35.099 - 49 V N 127.683 - 52 Q HN 7.794 - 52 Q HA 4.527 - 52 Q C 173.317 - 52 Q CA 53.319 - 52 Q CB 30.925 - 52 Q N 121.555 - 53 E HN 8.670 - 53 E HA 4.676 - 53 E C 175.820 - 53 E CA 56.629 - 53 E CB 30.995 - 53 E N 126.939 - 54 Y HN 9.554 - 54 Y HA 5.164 - 54 Y C 173.371 - 54 Y CA 57.265 - 54 Y CB 41.248 - 54 Y N 125.747 - 55 H HN 8.979 - 55 H HA 4.852 - 55 H C 174.336 - 55 H CA 55.257 - 55 H CB 31.143 - 55 H N 124.520 - 56 L HN 8.899 - 56 L HA 5.153 - 56 L C 176.189 - 56 L CA 53.675 - 56 L CB 43.574 - 56 L CG 28.840 - 56 L N 126.630 - 57 Q HN 8.674 - 57 Q HA 5.021 - 57 Q C 174.066 - 57 Q CA 54.392 - 57 Q CB 30.963 - 57 Q N 122.539 - 58 L HN 9.449 - 58 L HA 5.094 - 58 L C 174.690 - 58 L CA 52.489 - 58 L CB 42.380 - 58 L N 125.635 - 59 V HN 9.331 - 59 V HA 4.205 - 59 V C 173.379 - 59 V CA 62.262 - 59 V CB 31.043 - 59 V N 125.921 - 60 D HN 8.696 - 60 D HA 4.886 - 60 D C 175.689 - 60 D CA 53.441 - 60 D CB 40.667 - 60 D N 130.622 - 61 T HN 7.144 - 61 T HA 4.386 - 61 T C 174.149 - 61 T CA 61.949 - 61 T CB 70.525 - 61 T N 112.828 - 62 A HN 9.172 - 62 A HA 4.183 - 62 A C 179.019 - 62 A CA 53.903 - 62 A CB 18.256 - 62 A N 122.803 - 63 G HN 7.524 - 63 G HA2 4.023 - 63 G HA3 4.289 - 63 G C 172.671 - 63 G CA 44.531 - 63 G N 105.150 - 64 Q HN 7.399 - 64 Q HA 4.886 - 64 Q C 174.919 - 64 Q CA 55.313 - 64 Q CB 31.614 - 64 Q N 120.562 - 65 D HN 8.881 - 65 D HA 4.828 - 65 D C 175.960 - 65 D CA 52.668 - 65 D CB 41.820 - 65 D N 120.409 - 66 E HN 10.778 - 66 E HA 3.901 - 66 E C 176.314 - 66 E CA 58.812 - 66 E CB 27.941 - 66 E N 118.013 - 67 Y HN 8.573 - 67 Y HA 4.658 - 67 Y C 176.746 - 67 Y CA 57.083 - 67 Y CB 38.125 - 67 Y N 119.905 - 68 S HN 7.740 - 68 S HA 4.327 - 68 S C 173.025 - 68 S CA 60.828 - 68 S CB 63.612 - 68 S N 119.051 - 75 S HN 7.955 - 75 S HA 4.441 - 75 S C 174.898 - 75 S CA 59.285 - 75 S CB 64.129 - 75 S N 112.389 - 76 I HN 7.426 - 76 I HA 4.149 - 76 I C 176.022 - 76 I CA 62.310 - 76 I CB 38.508 - 76 I N 121.175 - 77 D HN 8.352 - 77 D HA 4.505 - 77 D C 174.649 - 77 D CA 54.608 - 77 D CB 40.798 - 77 D N 120.957 - 78 I HN 7.400 - 78 I HA 3.900 - 78 I C 176.584 - 78 I CA 59.382 - 78 I CB 36.566 - 78 I N 118.208 - 79 N HN 9.408 - 79 N HA 4.937 - 79 N C 173.941 - 79 N CA 54.218 - 79 N CB 41.209 - 79 N N 123.329 - 80 G HN 7.148 - 80 G HA2 3.572 - 80 G HA3 4.344 - 80 G C 169.269 - 80 G CA 45.655 - 80 G N 104.610 - 81 Y HN 8.308 - 81 Y HA 5.380 - 81 Y C 173.858 - 81 Y CA 57.463 - 81 Y CB 42.655 - 81 Y N 118.095 - 82 I HN 8.980 - 82 I HA 4.521 - 82 I C 173.129 - 82 I CA 60.121 - 82 I CB 38.993 - 82 I N 122.445 - 83 L HN 9.375 - 83 L HA 4.786 - 83 L C 173.858 - 83 L CA 54.477 - 83 L CB 41.425 - 83 L N 132.429 - 84 V HN 9.067 - 84 V HA 5.233 - 84 V C 175.585 - 84 V CA 60.763 - 84 V CB 33.279 - 84 V N 124.607 - 85 Y HN 9.269 - 85 Y HA 5.062 - 85 Y C 172.214 - 85 Y CA 55.689 - 85 Y CB 39.894 - 85 Y N 124.253 - 86 S HN 9.106 - 86 S HA 5.141 - 86 S C 177.354 - 86 S CA 53.922 - 86 S CB 64.534 - 86 S N 113.445 - 87 V HN 9.005 - 87 V HA 4.266 - 87 V C 175.731 - 87 V CA 63.551 - 87 V CB 29.054 - 87 V N 121.622 - 88 T HN 8.432 - 88 T HA 4.833 - 88 T C 174.690 - 88 T CA 61.239 - 88 T CB 68.682 - 88 T N 111.574 - 89 S HN 7.838 - 89 S HA 5.172 - 89 S C 175.231 - 89 S CA 55.184 - 89 S CB 63.672 - 89 S N 117.487 - 90 I HN 9.154 - 90 I HA 3.993 - 90 I C 178.228 - 90 I CA 64.423 - 90 I CB 37.316 - 90 I N 134.187 - 91 K HN 8.582 - 91 K HA 4.186 - 91 K C 178.208 - 91 K CA 57.858 - 91 K CB 31.415 - 91 K N 122.759 - 92 S HN 8.316 - 92 S HA 4.333 - 92 S C 175.315 - 92 S CA 61.630 - 92 S CB 63.095 - 92 S N 114.276 - 93 F HN 7.771 - 93 F HA 4.263 - 93 F C 176.001 - 93 F CA 59.494 - 93 F CB 40.928 - 93 F N 131.084 - 94 E HN 8.462 - 94 E HA 3.889 - 94 E C 181.454 - 94 E CA 59.253 - 94 E CB 29.081 - 94 E N 119.725 - 95 V HN 8.740 - 95 V HA 3.555 - 95 V C 178.228 - 95 V CA 66.352 - 95 V CB 31.231 - 95 V N 118.366 - 96 I HN 7.832 - 96 I HA 4.381 - 96 I C 176.905 - 96 I CA 60.729 - 96 I CB 38.387 - 96 I N 122.892 - 97 K HN 7.117 - 97 K HA 4.282 - 97 K C 180.896 - 97 K CA 60.197 - 97 K CB 32.585 - 97 K N 121.240 - 98 V HN 7.223 - 98 V HA 3.775 - 98 V C 179.373 - 98 V CA 65.615 - 98 V CB 31.544 - 98 V N 121.835 - 99 I HN 8.776 - 99 I HA 3.558 - 99 I C 176.857 - 99 I CA 65.409 - 99 I N 121.970 - 100 H HN 8.158 - 100 H HA 3.418 - 100 H C 175.663 - 100 H CA 61.182 - 100 H CB 30.510 - 100 H N 118.195 - 101 G HN 7.378 - 101 G HA2 3.473 - 101 G HA3 3.886 - 101 G C 173.025 - 101 G CA 47.169 - 101 G N 104.389 - 102 K HN 7.753 - 102 K HA 4.024 - 102 K C 179.644 - 102 K CA 58.706 - 102 K CB 32.570 - 102 K N 121.967 - 103 L HN 8.312 - 103 L HA 3.664 - 103 L CA 57.523 - 103 L N 123.550 - 104 L HA 3.819 - 104 L C 180.226 - 104 L CA 57.237 - 104 L CB 40.182 - 105 D HN 7.558 - 105 D HA 4.346 - 105 D C 177.521 - 105 D CA 56.696 - 105 D CB 40.489 - 105 D N 119.553 - 112 I HN 7.960 - 112 I CA 57.126 - 112 I N 122.758 - 113 P HA 4.681 - 113 P C 174.599 - 113 P CA 62.803 - 113 P CB 31.098 - 114 I HN 8.449 - 114 I HA 5.211 - 114 I C 174.350 - 114 I CA 59.788 - 114 I CB 41.762 - 114 I N 124.902 - 115 M HN 8.485 - 115 M HA 5.080 - 115 M C 172.026 - 115 M CA 53.423 - 115 M CB 37.050 - 115 M N 125.439 - 116 L HN 9.173 - 116 L HA 5.488 - 116 L C 173.546 - 116 L CA 53.481 - 116 L CB 44.738 - 116 L N 130.669 - 117 V HN 9.208 - 117 V HA 5.058 - 117 V C 173.879 - 117 V CA 59.299 - 117 V CB 35.924 - 117 V N 126.275 - 118 G HN 7.877 - 118 G HA2 2.623 - 118 G HA3 2.923 - 118 G C 171.610 - 118 G CA 44.416 - 118 G N 113.136 - 119 N HN 8.969 - 119 N HA 5.452 - 119 N C 174.149 - 119 N CA 51.558 - 119 N CB 40.815 - 119 N N 123.924 - 120 K HN 7.188 - 120 K HA 4.260 - 120 K C 177.646 - 120 K CA 57.737 - 120 K CB 29.039 - 120 K N 111.862 - 121 K HN 8.511 - 121 K HA 3.958 - 121 K C 175.377 - 121 K CA 57.932 - 121 K CB 31.242 - 121 K N 116.078 - 122 D HN 8.608 - 122 D HA 4.501 - 122 D C 176.563 - 122 D CA 54.554 - 122 D CB 40.507 - 122 D N 116.739 - 123 L HN 7.708 - 123 L HA 4.704 - 123 L C 177.854 - 123 L CA 52.543 - 123 L CB 38.445 - 123 L N 124.957 - 124 H HN 7.547 - 124 H HA 4.269 - 124 H C 178.395 - 124 H CA 59.116 - 124 H CB 30.966 - 124 H N 120.500 - 125 M HN 8.580 - 125 M HA 4.398 - 125 M C 177.733 - 125 M CA 56.575 - 125 M CB 30.958 - 125 M N 117.724 - 126 E HN 7.694 - 126 E HA 4.422 - 126 E C 175.356 - 126 E CA 55.311 - 126 E CB 30.914 - 126 E N 118.263 - 127 R HN 6.985 - 127 R HA 3.689 - 127 R C 176.626 - 127 R CA 58.148 - 127 R CB 31.007 - 127 R N 121.221 - 128 V HN 9.162 - 128 V HA 4.562 - 128 V C 174.461 - 128 V CA 61.133 - 128 V CB 33.609 - 128 V N 120.453 - 129 I HN 7.585 - 129 I HA 4.188 - 129 I C 174.337 - 129 I CA 59.142 - 129 I CB 38.727 - 129 I N 124.342 - 130 S HN 8.988 - 130 S HA 4.477 - 130 S C 176.355 - 130 S CA 57.793 - 130 S CB 65.647 - 130 S N 123.725 - 131 Y HN 9.384 - 131 Y HA 4.333 - 131 Y C 176.855 - 131 Y CA 61.923 - 131 Y CB 38.379 - 131 Y N 127.811 - 132 E HN 8.859 - 132 E HA 3.700 - 132 E C 179.269 - 132 E CA 60.372 - 132 E CB 28.555 - 132 E N 116.696 - 133 E HN 7.938 - 133 E HA 3.869 - 133 E C 179.706 - 133 E CA 59.099 - 133 E CB 29.578 - 133 E N 121.597 - 134 G HN 7.215 - 134 G HA2 3.352 - 134 G HA3 3.666 - 134 G C 173.650 - 134 G CA 47.499 - 134 G N 109.180 - 135 K HN 7.620 - 135 K HA 4.802 - 135 K C 178.187 - 135 K CA 58.333 - 135 K CB 32.217 - 135 K N 123.025 - 136 A HN 7.796 - 136 A HA 3.950 - 136 A C 180.830 - 136 A CA 54.199 - 136 A CB 17.664 - 136 A N 119.728 - 137 L HN 7.060 - 137 L HA 3.613 - 137 L C 178.499 - 137 L CA 56.748 - 137 L CB 40.379 - 137 L CG 25.068 - 137 L N 122.232 - 138 A HN 7.770 - 138 A HA 3.396 - 138 A C 182.491 - 138 A CA 55.289 - 138 A CB 18.568 - 138 A N 121.748 - 139 E HN 8.608 - 139 E HA 4.146 - 139 E C 180.830 - 139 E CA 59.414 - 139 E CB 28.908 - 139 E N 118.671 - 140 S HN 7.752 - 140 S HA 4.343 - 140 S C 175.273 - 140 S CA 60.953 - 140 S CB 62.778 - 140 S N 118.804 - 141 W HN 7.444 - 141 W HA 4.947 - 141 W C 176.813 - 141 W CA 53.773 - 141 W CB 30.798 - 141 W N 123.282 - 142 N HN 8.277 - 142 N HA 4.446 - 142 N C 173.566 - 142 N CA 54.553 - 142 N CB 37.309 - 142 N N 118.036 - 143 A HN 8.441 - 143 A HA 5.030 - 143 A C 176.438 - 143 A CA 50.221 - 143 A CB 22.296 - 143 A N 120.869 - 144 A HN 7.912 - 144 A HA 4.493 - 144 A C 175.544 - 144 A CA 51.757 - 144 A CB 19.836 - 144 A N 123.462 - 145 F HN 8.094 - 145 F HA 6.024 - 145 F C 174.732 - 145 F CA 56.143 - 145 F CB 43.517 - 145 F N 120.264 - 146 L HN 7.664 - 146 L HA 3.993 - 146 L C 174.399 - 146 L CA 53.993 - 146 L CB 47.804 - 146 L N 128.648 - 147 E HN 7.735 - 147 E HA 5.104 - 147 E C 176.563 - 147 E CA 54.584 - 147 E CB 32.898 - 147 E N 115.198 - 148 S HN 9.190 - 148 S HA 4.452 - 148 S C 173.566 - 148 S CA 57.401 - 148 S CB 67.802 - 148 S N 115.635 - 149 S HN 8.546 - 149 S HA 5.015 - 149 S C 175.856 - 149 S CA 57.311 - 149 S CB 65.715 - 149 S N 113.117 - 150 A HN 9.596 - 150 A HA 4.033 - 150 A C 175.585 - 150 A CA 53.910 - 150 A CB 18.476 - 150 A N 132.782 - 151 K HN 7.533 - 151 K HA 3.546 - 151 K C 176.147 - 151 K CA 57.150 - 151 K CB 32.525 - 151 K N 113.992 - 152 E HN 7.749 - 152 E CA 54.229 - 152 E N 120.568 - 153 N HA 3.927 - 153 N C 176.126 - 153 N CA 59.533 - 153 N CB 40.663 - 154 Q HN 9.444 - 154 Q HA 3.937 - 154 Q C 177.895 - 154 Q CA 58.819 - 154 Q CB 27.995 - 154 Q N 116.577 - 155 T HN 7.452 - 155 T HA 4.428 - 155 T C 175.627 - 155 T CA 63.670 - 155 T CB 68.636 - 155 T N 108.256 - 156 A HN 7.211 - 156 A HA 4.066 - 156 A C 178.478 - 156 A CA 54.726 - 156 A CB 18.500 - 156 A N 126.099 - 157 V HN 8.308 - 157 V HA 3.680 - 157 V C 177.729 - 157 V CA 66.661 - 157 V CB 31.598 - 157 V N 117.881 - 158 D HN 8.026 - 158 D HA 4.338 - 158 D C 178.686 - 158 D CA 57.541 - 158 D CB 40.104 - 158 D N 118.453 - 159 V HN 7.258 - 159 V HA 3.205 - 159 V C 175.668 - 159 V CA 66.354 - 159 V CB 31.327 - 159 V N 119.948 - 160 F HN 6.775 - 160 F HA 3.740 - 160 F C 177.333 - 160 F CA 61.610 - 160 F CB 38.091 - 160 F N 116.362 - 161 R HN 8.582 - 161 R HA 3.747 - 161 R C 178.291 - 161 R CA 59.873 - 161 R CB 30.290 - 161 R N 118.103 - 162 R HN 7.911 - 162 R HA 4.181 - 162 R C 178.957 - 162 R CA 57.733 - 162 R CB 28.082 - 162 R N 117.661 - 163 I HN 7.591 - 163 I HA 4.156 - 163 I C 176.022 - 163 I CA 60.816 - 163 I CB 36.787 - 163 I N 119.028 - 164 I HN 6.958 - 164 I HA 3.475 - 164 I C 178.062 - 164 I CA 63.557 - 164 I CB 35.468 - 164 I N 124.386 - 165 L HN 7.894 - 165 L HA 3.985 - 165 L C 180.726 - 165 L CA 58.127 - 165 L CB 41.130 - 165 L N 121.353 - 166 E HN 8.511 - 166 E HA 4.115 - 166 E C 179.969 - 166 E CA 58.342 - 166 E CB 29.160 - 166 E N 120.121 - 167 A HN 8.221 - 167 A HA 4.119 - 167 A C 179.477 - 167 A CA 54.885 - 167 A CB 16.940 - 167 A N 123.285 - 168 E HN 8.201 - 168 E C 179.061 - 168 E CA 58.318 - 168 E CB 29.468 - 168 E N 118.421 - 172 G HN 8.193 - 172 G HA2 4.000 - 172 G HA3 4.046 - 172 G C 174.898 - 172 G CA 45.792 - 172 G N 108.962 - 173 A HN 7.991 - 173 A HA 4.373 - 173 A C 178.395 - 173 A CA 52.976 - 173 A CB 18.730 - 173 A N 124.736 - 174 A HN 8.182 - 174 A CA 58.532 - 174 A N 114.853 - -S2 -5 0.860828489869 K -6 0.877839120991 S -7 0.90490157112 R -8 0.92200817845 K -9 0.92180514865 I -10 0.912331647674 A -11 0.899137131207 I -12 0.891865619046 L -13 0.879022621443 G -14 0.852259568156 Y -15 0.80426181006 R -16 0.783976102876 S -17 0.806858500715 V -18 0.857932634502 G -19 0.905967322177 K -20 0.911399842412 S -21 0.919573858272 S -22 0.916851473165 L -23 0.922558861128 T -24 0.909079561189 I -25 0.896787130232 Q -26 0.882256308405 F -27 0.868982079853 V -28 0.809499484984 E -29 0.742761341024 G -40 0.821325439898 E -41 0.837266012565 N -42 0.856940029931 T -43 0.864479589588 F -44 0.877383413634 T -45 0.878974168451 K -46 0.884723546332 L -47 0.875045736455 I -48 0.860931892805 T -49 0.848239025116 V -52 0.861699318846 Q -53 0.841481016987 E -54 0.842844979029 Y -55 0.835720093855 H -56 0.865541184223 L -57 0.875758705113 Q -58 0.880188608023 L -59 0.812590170457 V -60 0.737065902781 D -61 0.699369628647 T -62 0.721449876844 A -63 0.755330744146 G -64 0.788342903553 Q -65 0.78527967618 D -66 0.802670353951 E -67 0.772653984453 Y -68 0.764785061102 S -75 0.59414046067 S -76 0.626339108604 I -77 0.708183377899 D -78 0.788450584765 I -79 0.839183942193 N -80 0.870387311778 G -81 0.882710864072 Y -82 0.891886316297 I -83 0.900043647584 L -84 0.910758884199 V -85 0.910509306306 Y -86 0.89298489876 S -87 0.855908265085 V -88 0.847546655277 T -89 0.852792591013 S -90 0.864923877206 I -91 0.843272773859 K -92 0.843916944447 S -93 0.860980599465 F -94 0.889404634833 E -95 0.89028773104 V -96 0.881901929441 I -97 0.887753917459 K -98 0.900911700781 V -99 0.910901906604 I -100 0.909357366243 H -101 0.891463043573 G -102 0.883695283506 K -103 0.881696256798 L -104 0.892058143069 L -105 0.900116321455 D -112 0.861699311664 I -113 0.875906522555 P -114 0.903462392016 I -115 0.922772315426 M -116 0.935318716893 L -117 0.933508707752 V -118 0.920672087013 G -119 0.893573387508 N -120 0.862308493536 K -121 0.844967526129 K -122 0.854287033712 D -123 0.869966356048 L -124 0.867011546886 H -125 0.826978971532 M -126 0.80846863224 E -127 0.809931266373 R -128 0.826150432685 V -129 0.830216438552 I -130 0.845632840278 S -131 0.875692545997 Y -132 0.901512359314 E -133 0.894452714379 E -134 0.881252735461 G -135 0.873780931 K -136 0.886414556492 A -137 0.901121145311 L -138 0.909503068668 A -139 0.895702517428 E -140 0.862983087365 S -141 0.851515901833 W -142 0.843358071735 N -143 0.867544668619 A -144 0.87278695349 A -145 0.891569634809 F -146 0.8789877779 L -147 0.864541340707 E -148 0.842894371801 S -149 0.844058391266 S -150 0.851063020016 A -151 0.87286504798 K -152 0.888512498066 E -153 0.901040328934 N -154 0.883264384871 Q -155 0.863045956235 T -156 0.862438967791 A -157 0.883198532856 V -158 0.911506597232 D -159 0.918875643262 V -160 0.917441132841 F -161 0.886442348486 R -162 0.858346380625 R -163 0.845533684124 I -164 0.864586699785 I -165 0.881035087178 L -166 0.878567886972 E -167 0.861149950324 A -168 0.843401106175 E -172 0.62181054603 G -173 0.674744067468 A -174 0.794767619739 A - -pH -8.00 diff --git a/train_model/shifts/15057.tab b/train_model/shifts/15057.tab deleted file mode 100644 index 198c18e..0000000 --- a/train_model/shifts/15057.tab +++ /dev/null @@ -1,778 +0,0 @@ - -DATA SEQUENCE EQLKCCSGIL KEMFAKKHAA YAWPFYKPVD VEALGLHDYC DIIKHPMDMS -DATA SEQUENCE TIKSKLEARE YRDAQEFGAD VRLMFSNCYK YNPPDHEVVA MARKLQDVFE -DATA SEQUENCE MRFAKMLEHH HHHH - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 E HA 4.322 - 1 E C 177.535 - 1 E CA 56.998 - 1 E CB 29.854 - 1 E CG 36.319 - 2 Q HN 9.002 - 2 Q HA 4.007 - 2 Q C 178.412 - 2 Q CA 59.374 - 2 Q CB 28.883 - 2 Q CG 34.477 - 2 Q N 122.109 - 3 L HN 8.821 - 3 L HA 3.987 - 3 L C 179.937 - 3 L CA 58.160 - 3 L CB 40.360 - 3 L N 121.088 - 4 K HN 7.870 - 4 K HA 4.029 - 4 K C 180.158 - 4 K CA 59.606 - 4 K CB 31.711 - 4 K CG 25.216 - 4 K N 122.374 - 5 C HN 8.076 - 5 C HA 4.145 - 5 C C 178.521 - 5 C CA 62.445 - 5 C CB 26.440 - 5 C N 120.305 - 6 C HN 7.929 - 6 C HA 3.611 - 6 C C 175.985 - 6 C CA 64.602 - 6 C CB 25.253 - 6 C N 119.288 - 7 S HN 7.872 - 7 S HA 3.990 - 7 S C 177.185 - 7 S CA 61.390 - 7 S CB 62.231 - 7 S N 114.926 - 8 G HN 7.784 - 8 G HA2 4.023 - 8 G HA3 3.891 - 8 G C 176.962 - 8 G CA 47.162 - 8 G N 108.649 - 9 I HN 7.902 - 9 I HA 3.860 - 9 I C 177.746 - 9 I CA 65.739 - 9 I CB 37.772 - 9 I N 124.469 - 10 L HN 8.116 - 10 L HA 4.333 - 10 L C 178.763 - 10 L CA 57.778 - 10 L CB 42.178 - 10 L CG 26.361 - 10 L N 120.903 - 11 K HN 8.453 - 11 K HA 4.113 - 11 K C 180.142 - 11 K CA 60.203 - 11 K CB 32.407 - 11 K CG 25.601 - 11 K N 117.877 - 12 E HN 7.803 - 12 E HA 4.253 - 12 E C 179.436 - 12 E CA 59.199 - 12 E CB 27.940 - 12 E CG 35.589 - 12 E N 120.025 - 13 M HN 8.120 - 13 M HA 3.779 - 13 M C 176.967 - 13 M CA 60.216 - 13 M CB 34.068 - 13 M CG 31.888 - 13 M N 118.020 - 14 F HN 7.769 - 14 F HA 4.368 - 14 F C 175.686 - 14 F CA 60.417 - 14 F CB 40.950 - 14 F N 117.040 - 15 A HN 7.987 - 15 A HA 4.381 - 15 A C 180.445 - 15 A CA 53.094 - 15 A CB 20.131 - 15 A N 123.660 - 16 K HN 9.027 - 16 K HA 4.053 - 16 K C 179.318 - 16 K CA 59.573 - 16 K CB 31.630 - 16 K CG 24.956 - 16 K N 124.711 - 17 K HN 8.290 - 17 K HA 4.002 - 17 K C 177.160 - 17 K CA 58.529 - 17 K CB 31.544 - 17 K CG 23.236 - 17 K N 116.559 - 18 H HN 7.005 - 18 H HA 4.562 - 18 H C 175.305 - 18 H CA 54.349 - 18 H CB 31.237 - 18 H N 115.657 - 19 A HN 7.596 - 19 A HA 4.131 - 19 A C 179.065 - 19 A CA 55.883 - 19 A CB 19.672 - 19 A N 122.301 - 20 A HN 8.498 - 20 A HA 4.326 - 20 A C 178.307 - 20 A CA 54.687 - 20 A CB 18.805 - 20 A N 116.854 - 21 Y HN 6.972 - 21 Y HA 5.198 - 21 Y C 173.847 - 21 Y CA 54.613 - 21 Y CB 38.730 - 21 Y N 110.560 - 22 A HN 7.869 - 22 A HA 4.715 - 22 A C 177.432 - 22 A CA 52.313 - 22 A CB 22.398 - 22 A N 119.432 - 23 W HN 6.810 - 23 W HA 2.528 - 23 W C 175.557 - 23 W CA 59.013 - 23 W CB 27.339 - 23 W N 114.681 - 24 P HA 3.561 - 24 P C 176.765 - 24 P CA 64.932 - 24 P CB 29.949 - 24 P CG 27.567 - 25 F HN 7.572 - 25 F HA 4.437 - 25 F C 175.503 - 25 F CA 57.356 - 25 F CB 38.104 - 25 F N 113.432 - 26 Y HN 7.265 - 26 Y HA 4.459 - 26 Y C 175.604 - 26 Y CA 57.922 - 26 Y CB 38.177 - 26 Y N 117.456 - 27 K HN 7.792 - 27 K HA 4.938 - 27 K C 172.918 - 27 K CA 53.326 - 27 K CB 33.729 - 27 K CG 24.678 - 27 K N 115.373 - 28 P HA 4.056 - 28 P C 177.209 - 28 P CA 63.038 - 28 P CB 31.797 - 28 P CG 27.243 - 29 V HN 8.431 - 29 V HA 3.324 - 29 V C 176.327 - 29 V CA 63.960 - 29 V CB 31.665 - 29 V N 125.212 - 30 D HN 8.446 - 30 D HA 4.515 - 30 D C 175.594 - 30 D CA 52.160 - 30 D CB 39.638 - 30 D N 128.854 - 31 V HN 7.600 - 31 V HA 3.450 - 31 V C 177.753 - 31 V CA 64.915 - 31 V CB 31.197 - 31 V N 119.475 - 32 E HN 8.177 - 32 E HA 4.088 - 32 E C 178.821 - 32 E CA 57.863 - 32 E CB 29.147 - 32 E CG 36.091 - 32 E N 119.210 - 33 A HN 7.701 - 33 A HA 4.055 - 33 A C 179.675 - 33 A CA 53.694 - 33 A CB 18.939 - 33 A N 123.347 - 34 L HN 7.838 - 34 L HA 4.126 - 34 L C 177.872 - 34 L CA 55.622 - 34 L CB 42.452 - 34 L CG 26.860 - 34 L N 116.345 - 35 G HN 7.862 - 35 G HA2 3.933 - 35 G HA3 3.705 - 35 G C 175.058 - 35 G CA 46.243 - 35 G N 109.649 - 36 L HN 7.735 - 36 L HA 4.655 - 36 L C 177.606 - 36 L CA 52.921 - 36 L CB 40.785 - 36 L CG 26.148 - 36 L N 119.338 - 37 H HN 8.138 - 37 H HA 4.494 - 37 H C 175.156 - 37 H CA 57.607 - 37 H CB 28.732 - 37 H N 119.609 - 38 D HN 8.496 - 38 D HA 4.645 - 38 D C 177.711 - 38 D CA 53.292 - 38 D CB 40.572 - 38 D N 116.708 - 39 Y HN 7.666 - 39 Y HA 3.670 - 39 Y C 177.143 - 39 Y CA 63.453 - 39 Y CB 39.584 - 39 Y N 123.346 - 40 C HN 8.381 - 40 C HA 4.312 - 40 C C 175.170 - 40 C CA 60.126 - 40 C CB 26.932 - 40 C N 113.047 - 41 D HN 7.388 - 41 D HA 4.341 - 41 D C 176.609 - 41 D CA 55.891 - 41 D CB 40.893 - 41 D N 118.480 - 42 I HN 7.134 - 42 I HA 3.819 - 42 I C 175.693 - 42 I CA 62.121 - 42 I CB 39.731 - 42 I N 118.766 - 43 I HN 8.434 - 43 I HA 3.795 - 43 I C 173.750 - 43 I CA 56.765 - 43 I CB 33.841 - 43 I N 122.216 - 44 K HN 7.731 - 44 K HA 3.985 - 44 K C 177.195 - 44 K CA 56.104 - 44 K CB 32.171 - 44 K CG 24.628 - 44 K N 122.968 - 45 H HN 8.259 - 45 H HA 5.022 - 45 H C 170.552 - 45 H CA 51.909 - 45 H CB 29.367 - 45 H N 115.855 - 46 P HA 3.961 - 46 P C 174.846 - 46 P CA 63.136 - 46 P CB 32.156 - 46 P CG 27.439 - 47 M HN 8.240 - 47 M HA 5.003 - 47 M C 172.597 - 47 M CA 53.783 - 47 M CB 31.552 - 47 M CG 30.872 - 47 M N 119.195 - 48 D HN 7.155 - 48 D HA 4.725 - 48 D C 174.276 - 48 D CA 53.489 - 48 D CB 44.508 - 48 D N 119.595 - 49 M HN 8.930 - 49 M HA 3.674 - 49 M C 177.641 - 49 M CA 60.844 - 49 M CB 35.264 - 49 M CG 31.802 - 49 M N 117.814 - 50 S HN 8.744 - 50 S HA 4.430 - 50 S C 177.593 - 50 S CA 63.641 - 50 S CB 62.404 - 50 S N 119.523 - 51 T HN 8.398 - 51 T HA 3.864 - 51 T C 176.442 - 51 T CA 67.140 - 51 T CB 67.541 - 51 T N 126.218 - 52 I HN 7.658 - 52 I HA 4.096 - 52 I C 177.950 - 52 I CA 65.243 - 52 I CB 38.315 - 52 I N 123.129 - 53 K HN 8.391 - 53 K HA 3.850 - 53 K C 178.524 - 53 K CA 60.594 - 53 K CB 33.077 - 53 K CG 24.818 - 53 K N 120.589 - 54 S HN 8.160 - 54 S HA 4.176 - 54 S C 177.465 - 54 S CA 61.808 - 54 S CB 63.430 - 54 S N 114.730 - 55 K HN 8.355 - 55 K HA 3.775 - 55 K C 179.165 - 55 K CA 60.596 - 55 K CB 31.599 - 55 K CG 26.113 - 55 K N 123.994 - 56 L HN 8.708 - 56 L HA 4.337 - 56 L C 182.060 - 56 L CA 58.190 - 56 L CB 42.525 - 56 L N 121.227 - 57 E HN 8.541 - 57 E HA 3.946 - 57 E C 178.016 - 57 E CA 59.379 - 57 E CB 28.929 - 57 E CG 36.862 - 57 E N 120.904 - 58 A HN 7.780 - 58 A HA 4.312 - 58 A C 176.152 - 58 A CA 51.965 - 58 A CB 19.017 - 58 A N 119.616 - 59 R HN 7.826 - 59 R HA 4.141 - 59 R C 176.817 - 59 R CA 57.117 - 59 R CB 25.966 - 59 R CG 28.071 - 59 R N 114.752 - 60 E HN 8.351 - 60 E HA 3.993 - 60 E C 177.622 - 60 E CA 57.614 - 60 E CB 30.005 - 60 E CG 37.054 - 60 E N 115.220 - 61 Y HN 7.210 - 61 Y HA 4.879 - 61 Y C 176.749 - 61 Y CA 56.850 - 61 Y CB 38.777 - 61 Y N 115.599 - 62 R HN 9.580 - 62 R HA 4.102 - 62 R C 176.628 - 62 R CA 57.692 - 62 R CB 30.940 - 62 R CG 27.983 - 62 R N 122.899 - 63 D HN 7.436 - 63 D HA 4.422 - 63 D C 175.458 - 63 D CA 52.571 - 63 D CB 42.309 - 63 D N 111.688 - 64 A HN 8.855 - 64 A HA 4.263 - 64 A C 179.660 - 64 A CA 54.459 - 64 A CB 19.613 - 64 A N 118.733 - 65 Q HN 8.398 - 65 Q HA 4.205 - 65 Q C 179.815 - 65 Q CA 59.399 - 65 Q CB 26.931 - 65 Q CG 33.551 - 65 Q N 118.059 - 66 E HN 8.357 - 66 E HA 4.043 - 66 E C 179.235 - 66 E CA 59.699 - 66 E CB 30.590 - 66 E CG 37.115 - 66 E N 121.897 - 67 F HN 6.840 - 67 F HA 3.027 - 67 F C 176.177 - 67 F CA 59.974 - 67 F CB 38.360 - 67 F N 120.858 - 68 G HN 8.861 - 68 G HA2 3.360 - 68 G HA3 2.870 - 68 G C 174.714 - 68 G CA 46.984 - 68 G N 106.693 - 69 A HN 7.963 - 69 A HA 3.983 - 69 A C 181.035 - 69 A CA 54.842 - 69 A CB 17.895 - 69 A N 121.665 - 70 D HN 7.033 - 70 D HA 4.552 - 70 D C 178.099 - 70 D CA 56.393 - 70 D CB 39.300 - 70 D N 120.587 - 71 V HN 7.129 - 71 V HA 2.560 - 71 V C 177.515 - 71 V CA 66.497 - 71 V CB 30.912 - 71 V N 119.929 - 72 R HN 7.979 - 72 R HA 3.692 - 72 R C 178.729 - 72 R CA 60.524 - 72 R CB 29.570 - 72 R N 115.470 - 73 L HN 7.800 - 73 L HA 4.031 - 73 L C 177.186 - 73 L CA 57.613 - 73 L CB 42.250 - 73 L N 123.805 - 74 M HN 7.193 - 74 M HA 3.520 - 74 M C 179.127 - 74 M CA 59.476 - 74 M CB 33.401 - 74 M CG 30.355 - 74 M N 117.688 - 75 F HN 6.894 - 75 F HA 3.817 - 75 F C 176.092 - 75 F CA 60.610 - 75 F CB 37.288 - 75 F N 116.862 - 76 S HN 8.965 - 76 S HA 4.105 - 76 S C 177.699 - 76 S CA 60.759 - 76 S CB 62.823 - 76 S N 115.791 - 77 N HN 8.738 - 77 N HA 4.278 - 77 N C 176.218 - 77 N CA 54.849 - 77 N CB 37.855 - 77 N N 119.640 - 78 C HN 6.965 - 78 C HA 4.094 - 78 C C 177.533 - 78 C CA 62.345 - 78 C CB 25.730 - 78 C N 120.593 - 79 Y HN 7.812 - 79 Y HA 4.684 - 79 Y C 177.961 - 79 Y CA 57.346 - 79 Y CB 36.857 - 79 Y N 117.158 - 80 K HN 8.238 - 80 K HA 4.142 - 80 K C 178.223 - 80 K CA 58.059 - 80 K CB 32.746 - 80 K CG 24.753 - 80 K N 117.237 - 81 Y HN 8.058 - 81 Y HA 4.055 - 81 Y C 175.333 - 81 Y CA 61.459 - 81 Y CB 40.317 - 81 Y N 116.335 - 82 N HN 7.470 - 82 N C 172.195 - 82 N CA 51.672 - 82 N CB 40.711 - 82 N N 113.593 - 83 P HA 4.668 - 83 P CA 61.624 - 83 P CB 31.054 - 83 P CG 27.763 - 84 P HA 4.298 - 84 P C 176.777 - 84 P CA 64.918 - 84 P CB 31.861 - 84 P CG 27.538 - 85 D HN 8.216 - 85 D HA 4.566 - 85 D C 176.068 - 85 D CA 52.964 - 85 D CB 39.697 - 85 D N 113.855 - 86 H HN 7.951 - 86 H HA 4.275 - 86 H C 178.005 - 86 H CA 58.176 - 86 H CB 32.080 - 86 H N 122.320 - 87 E HN 9.126 - 87 E HA 4.154 - 87 E C 179.048 - 87 E CA 59.861 - 87 E CB 29.362 - 87 E CG 35.912 - 87 E N 130.826 - 88 V HA 4.129 - 88 V C 177.386 - 88 V CA 65.397 - 88 V CB 31.285 - 89 V HN 7.368 - 89 V HA 3.815 - 89 V C 177.625 - 89 V CA 66.828 - 89 V CB 31.192 - 89 V N 122.309 - 90 A HN 7.076 - 90 A HA 4.109 - 90 A C 181.565 - 90 A CA 55.074 - 90 A CB 17.905 - 90 A N 121.792 - 91 M HN 7.840 - 91 M HA 4.037 - 91 M C 177.256 - 91 M CA 60.571 - 91 M CB 31.495 - 91 M CG 33.969 - 91 M N 119.060 - 92 A HN 8.636 - 92 A HA 3.714 - 92 A C 178.570 - 92 A CA 55.423 - 92 A CB 19.837 - 92 A N 121.331 - 93 R HN 8.249 - 93 R HA 3.812 - 93 R C 179.698 - 93 R CA 59.085 - 93 R CB 30.028 - 93 R N 115.634 - 94 K HN 7.350 - 94 K HA 3.827 - 94 K C 179.704 - 94 K CA 59.338 - 94 K CB 32.295 - 94 K CG 25.174 - 94 K N 118.919 - 95 L HN 8.289 - 95 L HA 4.133 - 95 L C 178.260 - 95 L CA 57.171 - 95 L CB 41.689 - 95 L N 120.760 - 96 Q HN 9.200 - 96 Q HA 3.263 - 96 Q C 177.860 - 96 Q CA 59.812 - 96 Q CB 25.277 - 96 Q CG 34.434 - 96 Q N 121.259 - 97 D HN 7.699 - 97 D HA 4.280 - 97 D C 179.074 - 97 D CA 57.742 - 97 D CB 40.266 - 97 D N 119.670 - 98 V HN 7.023 - 98 V HA 3.570 - 98 V C 178.159 - 98 V CA 66.286 - 98 V CB 31.787 - 98 V N 119.281 - 99 F HN 8.183 - 99 F HA 3.899 - 99 F C 176.506 - 99 F CA 61.857 - 99 F CB 38.432 - 99 F N 118.560 - 100 E HN 9.588 - 100 E HA 3.610 - 100 E C 180.884 - 100 E CA 58.710 - 100 E CB 28.294 - 100 E CG 35.834 - 100 E N 117.750 - 101 M HN 7.742 - 101 M HA 4.172 - 101 M C 179.261 - 101 M CA 58.966 - 101 M CB 32.030 - 101 M CG 31.664 - 101 M N 118.713 - 102 R HN 7.608 - 102 R HA 3.958 - 102 R C 179.299 - 102 R CA 57.571 - 102 R CB 30.120 - 102 R N 117.948 - 103 F HN 9.278 - 103 F HA 3.890 - 103 F C 176.855 - 103 F CA 61.408 - 103 F CB 39.414 - 103 F N 123.392 - 104 A HN 7.859 - 104 A HA 3.908 - 104 A C 180.748 - 104 A CA 54.926 - 104 A CB 18.090 - 104 A N 118.205 - 105 K HN 7.276 - 105 K HA 3.977 - 105 K C 178.780 - 105 K CA 58.166 - 105 K CB 31.799 - 105 K CG 24.800 - 105 K N 116.562 - 106 M HN 7.572 - 106 M HA 4.032 - 106 M C 178.067 - 106 M CA 58.367 - 106 M CB 31.285 - 106 M CG 31.334 - 106 M N 119.177 - -S2 -1 0.828386244594 E -2 0.847838654071 Q -3 0.87975472063 L -4 0.906936819114 K -5 0.919505881968 C -6 0.918532167993 C -7 0.901428644946 S -8 0.876205005416 G -9 0.868055543638 I -10 0.868333533441 L -11 0.884943545536 K -12 0.886492374259 E -13 0.880455346231 M -14 0.863800517248 F -15 0.853701728047 A -16 0.852125469825 K -17 0.849317351053 K -18 0.845749553959 H -19 0.857241821784 A -20 0.869921033338 A -21 0.900480729354 Y -22 0.909059051256 A -23 0.917608779202 W -24 0.848250899788 P -25 0.795669442423 F -26 0.758383443908 Y -27 0.786237492351 K -28 0.798061970616 P -29 0.818462529817 V -30 0.821715742909 D -31 0.84544973971 V -32 0.833659747566 E -33 0.785018695838 A -34 0.739959355525 L -35 0.730308684319 G -36 0.760359894091 L -37 0.811288993517 H -38 0.846303849439 D -39 0.877361442811 Y -40 0.862776144767 C -41 0.864575925568 D -42 0.847189715712 I -43 0.854406491509 I -44 0.823791455937 K -45 0.827636614482 H -46 0.827227541664 P -47 0.862540837479 M -48 0.876632159931 D -49 0.903357869257 M -50 0.909041305941 S -51 0.913365758903 T -52 0.89973892677 I -53 0.897905406335 K -54 0.894837153354 S -55 0.897858246235 K -56 0.884388932901 L -57 0.858006072679 E -58 0.827385424011 A -59 0.815945839666 R -60 0.814898488968 E -61 0.816112659101 Y -62 0.804282746985 R -63 0.814205092047 D -64 0.837220868495 A -65 0.877260914887 Q -66 0.895895541954 E -67 0.902998947883 F -68 0.899392921222 G -69 0.903780115905 A -70 0.914846244005 D -71 0.920042884754 V -72 0.917970940032 R -73 0.907267319084 L -74 0.908466162649 M -75 0.898119368994 F -76 0.894549796754 S -77 0.881979969215 N -78 0.88053599084 C -79 0.865934460466 Y -80 0.850721365802 K -81 0.828500805865 Y -82 0.794929745382 N -83 0.751024231115 P -84 0.757206360995 P -85 0.800640974487 D -86 0.875259419614 H -87 0.899043057588 E -88 0.898494026035 V -89 0.897005039115 V -90 0.897236321995 A -91 0.899323074134 M -92 0.899535010419 A -93 0.894736190766 R -94 0.895434163952 K -95 0.897880619579 L -96 0.912246580926 Q -97 0.919314353729 D -98 0.922573009609 V -99 0.919393231765 F -100 0.91681518029 E -101 0.908284343126 M -102 0.902373173874 R -103 0.896088224972 F -104 0.892855274158 A -105 0.882556913121 K -106 0.87749938252 M - -pH -6.00 diff --git a/train_model/shifts/15064.tab b/train_model/shifts/15064.tab deleted file mode 100644 index e5b468f..0000000 --- a/train_model/shifts/15064.tab +++ /dev/null @@ -1,1382 +0,0 @@ -REMARK 3 P C 176.800 18.937 5.982 -REMARK 3 P CA 63.010 18.937 5.982 -REMARK 3 P CB 31.420 18.937 5.982 -REMARK 4 R HN 8.436 13.853 5.982 -REMARK 4 R C 176.160 13.853 5.982 -REMARK 4 R CA 56.010 13.853 5.982 -REMARK 4 R CB 31.740 13.853 5.982 -REMARK 4 R N 122.240 13.853 5.982 -REMARK 35 A HN 8.801 9.780 5.982 -REMARK 35 A C 177.970 9.780 5.982 -REMARK 35 A CA 53.780 9.780 5.982 -REMARK 35 A CB 18.520 9.780 5.982 -REMARK 35 A N 129.950 9.780 5.982 -REMARK 36 D HN 8.027 10.390 5.982 -REMARK 36 D C 174.940 10.390 5.982 -REMARK 36 D CA 53.730 10.390 5.982 -REMARK 36 D CB 40.570 10.390 5.982 -REMARK 36 D N 115.350 10.390 5.982 -REMARK 107 E HN 8.323 9.603 5.982 -REMARK 107 E C 178.930 9.603 5.982 -REMARK 107 E CA 59.290 9.603 5.982 -REMARK 107 E CB 29.430 9.603 5.982 -REMARK 107 E N 119.300 9.603 5.982 -REMARK 155 K HN 7.909 10.023 5.982 -REMARK 155 K C 176.190 10.023 5.982 -REMARK 155 K CA 56.230 10.023 5.982 -REMARK 155 K CB 32.520 10.023 5.982 -REMARK 155 K N 125.700 10.023 5.982 -REMARK 156 D HN 7.417 11.387 5.982 -REMARK 156 D C 175.910 11.387 5.982 -REMARK 156 D CA 52.520 11.387 5.982 -REMARK 156 D CB 41.220 11.387 5.982 -REMARK 156 D N 119.990 11.387 5.982 -REMARK 173 G HN 8.542 10.090 5.982 -REMARK 173 G C 174.360 10.090 5.982 -REMARK 173 G CA 45.140 10.090 5.982 -REMARK 173 G N 112.080 10.090 5.982 -REMARK 174 K HN 7.712 11.370 5.982 -REMARK 174 K C 175.760 11.370 5.982 -REMARK 174 K CA 54.580 11.370 5.982 -REMARK 174 K CB 32.720 11.370 5.982 -REMARK 174 K N 120.650 11.370 5.982 -REMARK 175 T HN 8.376 10.503 5.982 -REMARK 175 T C 173.100 10.503 5.982 -REMARK 175 T CA 61.180 10.503 5.982 -REMARK 175 T CB 71.010 10.503 5.982 -REMARK 175 T N 115.880 10.503 5.982 -REMARK 237 K HN 7.347 10.443 5.982 -REMARK 237 K C 175.080 10.443 5.982 -REMARK 237 K CA 53.600 10.443 5.982 -REMARK 237 K CB 34.050 10.443 5.982 -REMARK 237 K N 119.690 10.443 5.982 -REMARK 238 P C 178.460 10.830 5.982 -REMARK 238 P CA 65.490 10.830 5.982 -REMARK 238 P CB 30.920 10.830 5.982 -REMARK 239 E HN 7.789 9.680 5.982 -REMARK 239 E C 176.270 9.680 5.982 -REMARK 239 E CA 57.770 9.680 5.982 -REMARK 239 E CB 29.830 9.680 5.982 -REMARK 239 E N 116.080 9.680 5.982 -REMARK 248 H HN 7.693 10.807 5.982 -REMARK 248 H C 179.390 10.807 5.982 -REMARK 248 H CA 56.980 10.807 5.982 -REMARK 248 H CB 30.470 10.807 5.982 -REMARK 248 H N 125.060 10.807 5.982 - -DATA SEQUENCE MAPRKFFVGG NWKMNGDKKS LGELIHTLNG AKLSADTEVV CGAPSIYLDF -DATA SEQUENCE ARQKLDAKIG VAAQNCYKVP KGAFTGEISP AMIKDIGAAW VILGHSERRH -DATA SEQUENCE VFGESDELIG QKVAHALAEG LGVIACIGEK LDEREAGITE KVVFEQTKAI -DATA SEQUENCE ADNVKDWSKV VLAYEPVWAI GTGKTATPQQ AQEVHEKLRG WLKSHVSDAV -DATA SEQUENCE AQSTRIIYGG SVTGGNCKEL ASQHDVDGFL VGGASLKPEF VDIINAKH - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 5 K HN 8.988 - 5 K C 175.590 - 5 K CA 57.200 - 5 K CB 32.520 - 5 K N 128.680 - 6 F HN 8.484 - 6 F C 173.980 - 6 F CA 58.980 - 6 F CB 40.050 - 6 F N 131.920 - 7 F HN 8.342 - 7 F C 174.050 - 7 F CA 56.270 - 7 F CB 41.240 - 7 F N 129.940 - 8 V HN 8.679 - 8 V C 173.190 - 8 V CA 61.110 - 8 V CB 34.130 - 8 V N 127.350 - 9 G HN 9.164 - 9 G C 173.420 - 9 G CA 42.690 - 9 G N 112.630 - 10 G HN 9.343 - 10 G C 171.150 - 10 G CA 45.860 - 10 G N 113.000 - 11 N HN 9.214 - 11 N C 173.470 - 11 N CA 50.760 - 11 N CB 37.300 - 11 N N 124.460 - 12 W HN 7.763 - 12 W C 174.970 - 12 W CA 56.350 - 12 W CB 28.640 - 12 W N 125.440 - 13 K HN 7.981 - 13 K C 174.450 - 13 K CA 57.240 - 13 K CB 30.920 - 13 K N 115.360 - 14 M HN 7.422 - 14 M C 173.390 - 14 M CA 53.600 - 14 M CB 31.950 - 14 M N 125.000 - 15 N HN 7.181 - 15 N C 172.310 - 15 N CA 52.760 - 15 N CB 43.990 - 15 N N 118.980 - 16 G HN 8.200 - 16 G C 171.560 - 16 G CA 43.310 - 16 G N 104.780 - 17 D HN 6.971 - 17 D C 175.590 - 17 D CA 51.220 - 17 D CB 42.620 - 17 D N 114.530 - 18 K HN 9.623 - 18 K C 180.320 - 18 K CA 61.740 - 18 K CB 31.530 - 18 K N 121.200 - 19 K HN 8.417 - 19 K C 179.620 - 19 K CA 59.650 - 19 K CB 31.510 - 19 K N 121.230 - 20 S HN 8.963 - 20 S C 179.200 - 20 S CA 61.370 - 20 S CB 62.440 - 20 S N 118.670 - 21 L HN 9.130 - 21 L C 179.620 - 21 L CA 57.020 - 21 L CB 39.890 - 21 L N 125.450 - 22 G HN 8.323 - 22 G C 176.560 - 22 G CA 47.210 - 22 G N 108.600 - 23 E HN 7.547 - 23 E C 178.820 - 23 E CA 59.230 - 23 E CB 29.010 - 23 E N 122.610 - 24 L HN 7.488 - 24 L C 179.250 - 24 L CA 57.840 - 24 L CB 41.550 - 24 L N 123.560 - 25 I HN 8.836 - 25 I C 177.030 - 25 I CA 65.820 - 25 I CB 37.680 - 25 I N 120.680 - 26 H HN 8.095 - 26 H C 179.180 - 26 H CA 60.400 - 26 H CB 29.400 - 26 H N 119.560 - 27 T HN 8.017 - 27 T C 176.960 - 27 T CA 66.480 - 27 T CB 68.320 - 27 T N 118.230 - 28 L HN 8.301 - 28 L C 178.640 - 28 L CA 58.180 - 28 L CB 40.820 - 28 L N 122.800 - 29 N HN 8.812 - 29 N C 178.190 - 29 N CA 54.630 - 29 N CB 37.700 - 29 N N 117.500 - 30 G HN 7.389 - 30 G C 174.070 - 30 G CA 44.650 - 30 G N 105.170 - 31 A HN 7.146 - 31 A C 176.950 - 31 A CA 51.560 - 31 A CB 20.970 - 31 A N 124.450 - 32 K HN 8.504 - 32 K C 175.450 - 32 K CA 55.260 - 32 K CB 29.990 - 32 K N 122.520 - 33 L HN 8.204 - 33 L C 177.630 - 33 L CA 53.320 - 33 L CB 41.490 - 33 L N 126.250 - 34 S HN 8.696 - 34 S C 176.270 - 34 S CA 58.670 - 34 S CB 64.120 - 34 S N 119.290 - 37 T HN 7.270 - 37 T C 173.100 - 37 T CA 61.560 - 37 T CB 70.700 - 37 T N 115.800 - 38 E HN 9.520 - 38 E C 172.890 - 38 E CA 55.500 - 38 E CB 30.780 - 38 E N 132.920 - 39 V HN 8.665 - 39 V C 176.250 - 39 V CA 60.620 - 39 V CB 33.160 - 39 V N 127.030 - 40 V HN 8.175 - 40 V C 174.870 - 40 V CA 59.720 - 40 V CB 35.850 - 40 V N 125.690 - 41 C HN 8.438 - 41 C C 173.310 - 41 C CA 58.610 - 41 C CB 29.830 - 41 C N 123.330 - 42 G HN 9.227 - 42 G C 172.740 - 42 G CA 45.400 - 42 G N 113.060 - 43 A HN 7.186 - 43 A C 173.720 - 43 A CA 49.880 - 43 A CB 19.130 - 43 A N 129.350 - 45 S C 176.290 - 45 S CA 61.030 - 46 I HN 5.978 - 46 I C 174.300 - 46 I CA 61.430 - 46 I CB 40.280 - 46 I N 119.100 - 47 Y HN 7.770 - 47 Y C 174.730 - 47 Y CA 56.630 - 47 Y CB 40.280 - 47 Y N 118.690 - 48 L HN 7.194 - 48 L C 176.820 - 48 L CA 59.390 - 48 L CB 42.520 - 48 L N 123.960 - 49 D HN 9.197 - 49 D C 177.240 - 49 D CA 57.170 - 49 D CB 40.840 - 49 D N 119.580 - 50 F HN 8.708 - 50 F C 176.500 - 50 F CA 61.190 - 50 F CB 39.690 - 50 F N 120.420 - 51 A HN 9.134 - 51 A C 179.050 - 51 A CA 54.950 - 51 A CB 17.100 - 51 A N 119.020 - 52 R HN 8.569 - 52 R C 179.390 - 52 R CA 57.020 - 52 R CB 31.990 - 52 R N 118.060 - 53 Q HN 8.526 - 53 Q C 178.680 - 53 Q CA 58.680 - 53 Q CB 28.710 - 53 Q N 119.000 - 54 K HN 7.596 - 54 K C 178.770 - 54 K CA 55.800 - 54 K CB 32.990 - 54 K N 115.930 - 55 L HN 8.428 - 55 L C 177.230 - 55 L CA 55.700 - 55 L CB 42.680 - 55 L N 123.710 - 56 D HN 8.972 - 56 D C 177.190 - 56 D CA 54.970 - 56 D CB 42.900 - 56 D N 124.910 - 57 A HN 8.518 - 57 A C 178.590 - 57 A CA 54.940 - 57 A CB 18.830 - 57 A N 128.100 - 58 K HN 8.911 - 58 K C 176.300 - 58 K CA 57.860 - 58 K CB 31.080 - 58 K N 116.990 - 59 I HN 8.379 - 59 I C 175.790 - 59 I CA 60.870 - 59 I CB 38.250 - 59 I N 123.680 - 60 G HN 8.876 - 60 G C 172.140 - 60 G CA 45.080 - 60 G N 114.500 - 61 V HN 8.544 - 61 V C 173.450 - 61 V CA 61.200 - 61 V CB 34.870 - 61 V N 120.570 - 62 A HN 8.634 - 62 A C 176.530 - 62 A CA 47.880 - 62 A CB 22.260 - 62 A N 127.410 - 63 A HN 8.187 - 63 A C 178.080 - 63 A CA 50.280 - 63 A CB 20.980 - 63 A N 120.450 - 64 Q HN 10.100 - 64 Q C 172.500 - 64 Q CA 56.500 - 64 Q CB 28.710 - 64 Q N 120.340 - 65 N HN 6.978 - 65 N C 173.490 - 65 N CA 52.360 - 65 N CB 38.630 - 65 N N 106.160 - 66 C HN 7.576 - 66 C C 171.790 - 66 C CA 57.350 - 66 C CB 30.450 - 66 C N 113.850 - 67 Y HN 8.879 - 67 Y C 175.510 - 67 Y CA 57.210 - 67 Y CB 40.280 - 67 Y N 117.410 - 70 P C 179.010 - 70 P CA 65.480 - 70 P CB 33.050 - 71 K HN 7.250 - 71 K C 174.800 - 71 K CA 53.990 - 71 K CB 33.870 - 71 K N 111.250 - 72 G HN 8.318 - 72 G C 173.160 - 72 G CA 44.520 - 72 G N 105.520 - 73 A HN 8.279 - 73 A C 173.540 - 73 A CA 50.890 - 73 A CB 14.730 - 73 A N 128.930 - 74 F HN 7.200 - 74 F C 173.970 - 74 F CA 54.870 - 74 F CB 39.440 - 74 F N 120.140 - 75 T HN 9.134 - 75 T C 174.960 - 75 T CA 67.370 - 75 T CB 69.790 - 75 T N 120.790 - 76 G HN 9.026 - 76 G C 174.660 - 76 G CA 45.100 - 76 G N 112.220 - 77 E HN 8.020 - 77 E C 176.060 - 77 E CA 54.810 - 77 E CB 33.000 - 77 E N 122.490 - 78 I HN 8.841 - 78 I C 174.050 - 78 I CA 59.560 - 78 I CB 42.590 - 78 I N 113.080 - 79 S HN 7.627 - 79 S C 174.400 - 79 S CA 54.540 - 79 S CB 66.360 - 79 S N 115.390 - 80 P C 176.710 - 80 P CA 66.320 - 80 P CB 30.700 - 81 A HN 8.996 - 81 A C 180.810 - 81 A CA 55.480 - 81 A CB 17.980 - 81 A N 120.310 - 82 M HN 7.505 - 82 M C 177.010 - 82 M CA 58.400 - 82 M CB 32.510 - 82 M N 119.590 - 83 I C 177.830 - 83 I CA 65.840 - 83 I CB 38.130 - 84 K HN 8.563 - 84 K C 180.910 - 84 K CA 58.780 - 84 K CB 31.760 - 84 K N 118.560 - 85 D HN 7.734 - 85 D C 177.480 - 85 D CA 57.130 - 85 D CB 41.930 - 85 D N 122.110 - 86 I C 176.100 - 86 I CA 59.510 - 86 I CB 38.080 - 87 G HN 7.822 - 87 G C 175.560 - 87 G CA 44.790 - 87 G N 106.710 - 88 A HN 7.620 - 88 A C 175.630 - 88 A CA 52.620 - 88 A CB 19.630 - 88 A N 125.510 - 89 A HN 7.751 - 89 A C 176.430 - 89 A CA 51.890 - 89 A CB 22.180 - 89 A N 121.430 - 90 W HN 7.664 - 90 W C 175.280 - 90 W CA 55.270 - 90 W CB 35.740 - 90 W N 118.230 - 91 V HN 8.707 - 91 V C 172.160 - 91 V CA 59.880 - 91 V CB 34.870 - 91 V N 118.160 - 92 I HN 8.141 - 92 I C 174.480 - 92 I CA 60.290 - 92 I CB 38.880 - 92 I N 129.330 - 93 L HN 9.146 - 93 L C 176.690 - 93 L CA 52.750 - 93 L CB 47.130 - 93 L N 125.450 - 94 G HN 9.206 - 94 G C 172.910 - 94 G CA 45.700 - 94 G N 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a/train_model/shifts/15070.tab +++ /dev/null @@ -1,1156 +0,0 @@ -REMARK 165 G HN 8.847 24.627 13.818 -REMARK 165 G C 173.577 24.627 13.818 -REMARK 165 G CA 44.750 24.627 13.818 -REMARK 165 G N 106.600 24.627 13.818 -REMARK 166 I HN 7.128 25.953 13.818 -REMARK 166 I C 174.277 25.953 13.818 -REMARK 166 I CA 60.300 25.953 13.818 -REMARK 166 I CB 38.590 25.953 13.818 -REMARK 166 I N 119.700 25.953 13.818 -REMARK 167 A HN 8.450 26.927 13.818 -REMARK 167 A C 178.377 26.927 13.818 -REMARK 167 A CA 54.240 26.927 13.818 -REMARK 167 A CB 19.230 26.927 13.818 -REMARK 167 A N 128.500 26.927 13.818 -REMARK 168 K HN 8.033 26.017 13.818 -REMARK 168 K CB 33.000 26.017 13.818 -REMARK 168 K N 116.800 26.017 13.818 -REMARK 169 L C 178.377 23.500 13.818 -REMARK 169 L CA 58.670 23.500 13.818 -REMARK 169 L CB 41.560 23.500 13.818 - -DATA SEQUENCE MTTATAGLAV ELKQSTAQAH EKAEHSTFMS DLLKGRLGVA EFTRLQEQAW -DATA SEQUENCE LFYTALEQAV DAVRASGFAE SLLDPALNRA EVLARDLDKL NGSSEWRSRI -DATA SEQUENCE TASPAVIDYV NRLEEIRDNV DGPALVAHHY VRYLADLSGG QVIARMMQRH -DATA SEQUENCE YGVDPEALGF YHFEGIAKLK VYKDEYREKL NNLELSDEQR EHLLKEATDA -DATA SEQUENCE FVFNHQVFAD LGKGL -DATA SEQUENCE FVFNHQVFAD LGKGL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 4 A HN 8.535 - 4 A C 177.677 - 4 A CA 52.550 - 4 A CB 19.080 - 4 A N 127.200 - 5 T HN 8.215 - 5 T C 173.977 - 5 T CA 61.540 - 5 T CB 69.610 - 5 T N 113.300 - 6 A HN 8.293 - 6 A C 177.277 - 6 A CA 52.020 - 6 A CB 19.870 - 6 A N 126.000 - 7 G HN 8.357 - 7 G C 174.377 - 7 G CA 44.570 - 7 G N 107.900 - 8 L HN 8.583 - 8 L C 177.777 - 8 L CA 57.770 - 8 L CB 41.520 - 8 L N 124.300 - 9 A HN 9.069 - 9 A C 180.577 - 9 A CA 55.830 - 9 A CB 18.070 - 9 A N 117.400 - 10 V HN 7.640 - 10 V C 177.977 - 10 V CA 65.590 - 10 V CB 31.520 - 10 V N 118.900 - 11 E HN 8.045 - 11 E C 179.977 - 11 E CA 59.410 - 11 E CB 29.410 - 11 E N 121.400 - 12 L HN 8.946 - 12 L C 178.977 - 12 L CA 57.850 - 12 L CB 41.670 - 12 L N 120.600 - 13 K HN 7.490 - 13 K C 178.577 - 13 K CA 59.410 - 13 K CB 31.940 - 13 K N 121.000 - 14 Q HN 8.251 - 14 Q C 179.177 - 14 Q CA 58.240 - 14 Q N 116.900 - 15 S HN 8.622 - 15 S C 176.377 - 15 S CA 61.610 - 15 S CB 63.250 - 15 S N 114.900 - 16 T HN 7.541 - 16 T C 175.077 - 16 T CA 62.550 - 16 T CB 69.570 - 16 T N 109.100 - 17 A HN 7.407 - 17 A C 179.977 - 17 A CA 55.680 - 17 A CB 18.380 - 17 A N 124.900 - 18 Q HN 8.375 - 18 Q C 178.177 - 18 Q CA 58.370 - 18 Q CB 27.890 - 18 Q N 116.900 - 19 A HN 8.021 - 19 A C 179.577 - 19 A CA 54.400 - 19 A CB 18.790 - 19 A N 122.700 - 20 H HN 8.364 - 20 H C 177.977 - 20 H CA 58.490 - 20 H CB 29.140 - 20 H N 118.100 - 21 E HN 7.664 - 21 E CA 57.610 - 21 E CB 32.190 - 21 E N 117.500 - 22 K C 177.977 - 22 K CA 57.550 - 22 K CB 32.390 - 23 A HN 7.663 - 23 A C 178.377 - 23 A CA 53.950 - 23 A CB 18.950 - 23 A N 121.000 - 24 E HN 8.305 - 24 E C 176.777 - 24 E CA 57.350 - 24 E CB 29.680 - 24 E N 118.500 - 25 H HN 8.053 - 25 H C 174.577 - 25 H CA 55.180 - 25 H CB 29.180 - 25 H N 117.600 - 26 S HN 7.941 - 26 S CA 58.150 - 26 S CB 64.720 - 26 S N 116.900 - 27 T C 175.077 - 27 T CA 64.900 - 27 T CB 63.020 - 28 F HN 8.399 - 28 F C 175.977 - 28 F CA 61.810 - 28 F CB 40.300 - 28 F N 120.400 - 29 M HN 7.570 - 29 M C 178.177 - 29 M CA 55.790 - 29 M CB 29.360 - 30 S HN 8.051 - 30 S C 176.577 - 30 S CA 61.050 - 30 S CB 62.670 - 30 S N 114.200 - 31 D HN 8.587 - 31 D CA 57.230 - 31 D CB 38.930 - 31 D N 120.000 - 32 L C 177.677 - 32 L CA 57.110 - 33 L HN 7.973 - 33 L C 177.077 - 33 L CA 57.360 - 33 L CB 40.810 - 33 L N 120.100 - 34 K HN 7.603 - 34 K C 176.877 - 34 K CA 55.650 - 34 K CB 32.480 - 34 K N 114.300 - 35 G HN 7.098 - 35 G C 174.677 - 35 G CA 45.420 - 35 G N 106.200 - 36 R HN 7.963 - 36 R C 175.977 - 36 R CA 56.150 - 36 R CB 30.650 - 36 R N 115.900 - 37 L HN 7.413 - 37 L C 173.377 - 37 L CA 52.070 - 37 L CB 39.850 - 37 L N 118.700 - 38 G HN 6.975 - 38 G C 171.877 - 38 G CA 44.600 - 38 G N 109.200 - 39 V HN 8.537 - 39 V C 178.177 - 39 V CA 65.220 - 39 V CB 31.580 - 39 V N 118.400 - 40 A HN 9.007 - 40 A C 179.577 - 40 A CA 55.510 - 40 A CB 17.530 - 40 A N 126.700 - 41 E HN 8.589 - 41 E C 178.277 - 41 E CA 59.510 - 41 E CB 27.820 - 41 E N 118.100 - 42 F HN 7.524 - 42 F C 175.677 - 42 F CA 60.350 - 42 F CB 40.620 - 42 F N 118.100 - 43 T HN 8.558 - 43 T CA 67.100 - 43 T CB 71.200 - 43 T N 115.300 - 44 R C 179.177 - 44 R CA 58.890 - 45 L HN 7.682 - 45 L C 176.877 - 45 L CA 58.510 - 45 L CB 40.280 - 45 L N 120.000 - 46 Q HN 7.676 - 46 Q C 178.477 - 46 Q CA 56.420 - 46 Q CB 27.990 - 46 Q N 116.600 - 47 E HN 8.301 - 47 E C 178.277 - 47 E CA 59.300 - 47 E CB 29.600 - 47 E N 120.200 - 48 Q HN 7.499 - 48 Q C 178.177 - 48 Q CA 57.810 - 48 Q CB 27.290 - 48 Q N 114.400 - 49 A HN 8.554 - 49 A C 178.977 - 49 A CA 53.180 - 49 A CB 16.220 - 49 A N 119.600 - 50 W HN 8.669 - 50 W C 179.177 - 50 W CA 63.550 - 50 W CB 27.300 - 50 W N 121.500 - 51 L HN 7.514 - 51 L C 180.377 - 51 L CA 57.890 - 51 L CB 41.340 - 51 L N 119.000 - 52 F HN 7.846 - 52 F C 177.877 - 52 F CA 59.070 - 52 F CB 38.470 - 52 F N 114.700 - 53 Y HN 9.892 - 53 Y C 178.577 - 53 Y CA 64.600 - 53 Y CB 36.050 - 53 Y N 124.200 - 54 T HN 7.677 - 54 T C 176.377 - 54 T CA 67.620 - 54 T N 115.900 - 55 A HN 6.746 - 55 A C 179.577 - 55 A CA 54.700 - 55 A CB 19.670 - 55 A N 122.000 - 56 L HN 8.759 - 56 L C 178.377 - 56 L CA 57.870 - 56 L CB 41.820 - 56 L N 120.500 - 57 E HN 8.634 - 57 E C 178.577 - 57 E CA 60.040 - 57 E CB 27.120 - 57 E N 118.000 - 58 Q CA 58.790 - 58 Q HN 7.607 - 58 Q C 180.077 - 58 Q CB 28.210 - 58 Q N 119.200 - 59 A HN 7.733 - 59 A C 178.677 - 59 A CA 55.830 - 59 A CB 17.260 - 59 A N 123.700 - 60 V HN 9.419 - 60 V C 177.777 - 60 V CA 66.340 - 60 V CB 31.510 - 60 V N 119.700 - 61 D HN 8.257 - 61 D C 179.377 - 61 D CA 57.060 - 61 D CB 39.730 - 61 D N 118.500 - 62 A HN 7.578 - 62 A C 180.177 - 62 A CA 54.840 - 62 A CB 18.790 - 62 A N 121.600 - 63 V HN 8.398 - 63 V C 179.877 - 63 V CA 66.230 - 63 V CB 31.630 - 63 V N 119.000 - 64 R HN 9.806 - 64 R C 179.877 - 64 R CA 60.200 - 64 R CB 29.930 - 64 R N 124.800 - 65 A HN 7.875 - 65 A C 178.477 - 65 A CA 54.460 - 65 A CB 17.870 - 65 A N 119.800 - 66 S HN 7.650 - 66 S C 174.677 - 66 S CA 59.370 - 66 S CB 65.120 - 66 S N 113.200 - 67 G HN 8.094 - 67 G C 173.177 - 67 G CA 45.320 - 67 G N 110.800 - 68 F HN 7.163 - 68 F C 172.577 - 68 F CA 57.650 - 68 F CB 40.550 - 68 F N 123.200 - 69 A HN 8.102 - 69 A C 177.777 - 69 A CA 51.670 - 69 A CB 17.240 - 69 A N 122.700 - 70 E HN 7.623 - 70 E C 178.577 - 70 E CA 61.070 - 70 E CB 29.490 - 70 E N 115.600 - 71 S HN 8.264 - 71 S C 176.177 - 71 S CA 59.580 - 71 S CB 62.810 - 71 S N 110.200 - 72 L HN 7.455 - 72 L C 178.677 - 72 L CA 56.740 - 72 L CB 42.740 - 72 L N 121.700 - 73 L HN 7.129 - 73 L CA 52.520 - 73 L CB 36.830 - 73 L N 120.300 - 74 D HN 7.754 - 74 D C 176.577 - 74 D CA 51.360 - 74 D CB 42.510 - 74 D N 123.500 - 75 P C 177.877 - 75 P CA 64.220 - 75 P CB 31.490 - 76 A HN 8.378 - 76 A C 178.877 - 76 A CA 53.930 - 76 A CB 18.090 - 76 A N 121.800 - 77 L HN 7.483 - 77 L C 176.777 - 77 L CA 55.080 - 77 L CB 40.360 - 77 L N 114.200 - 78 N HN 7.287 - 78 N C 178.177 - 78 N CA 54.110 - 78 N CB 37.850 - 78 N N 115.600 - 79 R HN 12.480 - 79 R C 177.777 - 79 R CA 55.260 - 79 R N 126.300 - 80 A HN 10.240 - 80 A C 179.477 - 80 A CA 57.970 - 80 A CB 18.240 - 80 A N 125.600 - 81 E HN 8.561 - 81 E C 179.477 - 81 E CA 59.090 - 81 E CB 28.880 - 81 E N 115.100 - 82 V HN 7.772 - 82 V C 177.677 - 82 V CA 65.600 - 82 V CB 31.810 - 82 V N 120.800 - 83 L HN 8.712 - 83 L C 175.177 - 83 L CA 57.870 - 83 L CB 42.340 - 83 L N 121.400 - 84 A HN 7.969 - 84 A C 178.677 - 84 A CA 54.870 - 84 A CB 17.460 - 84 A N 119.500 - 85 R HN 7.377 - 85 R C 179.877 - 85 R CA 59.590 - 85 R CB 29.820 - 85 R N 116.500 - 86 D HN 8.425 - 86 D C 179.077 - 86 D CA 58.040 - 86 D CB 39.680 - 86 D N 122.900 - 87 L HN 8.441 - 87 L C 179.877 - 87 L CA 57.680 - 87 L CB 40.850 - 87 L N 120.500 - 88 D HN 8.502 - 88 D C 179.877 - 88 D CA 56.860 - 88 D CB 39.610 - 88 D N 122.200 - 89 K HN 7.534 - 89 K C 179.777 - 89 K CA 58.050 - 89 K CB 31.720 - 89 K N 120.100 - 90 L HN 9.153 - 90 L C 179.077 - 90 L CA 57.780 - 90 L CB 42.390 - 90 L N 121.500 - 91 N HN 8.541 - 91 N C 176.477 - 91 N CA 54.570 - 91 N CB 40.380 - 91 N N 112.800 - 92 G HN 7.711 - 92 G C 172.777 - 92 G CA 46.160 - 92 G N 109.800 - 93 S HN 7.993 - 93 S C 172.777 - 93 S CA 57.040 - 93 S CB 64.190 - 93 S N 112.100 - 94 S HN 8.486 - 94 S C 176.277 - 94 S CA 58.260 - 94 S CB 63.980 - 94 S N 113.000 - 95 E HN 8.292 - 95 E C 176.377 - 95 E CA 58.100 - 95 E CB 28.800 - 95 E N 121.600 - 96 W HN 7.259 - 96 W C 177.077 - 96 W CA 57.690 - 96 W CB 28.490 - 96 W N 118.900 - 97 R HN 5.991 - 97 R C 177.577 - 97 R CA 58.870 - 97 R CB 29.210 - 97 R N 120.300 - 98 S HN 7.421 - 98 S C 174.277 - 98 S CA 58.690 - 98 S CB 63.750 - 98 S N 110.500 - 99 R HN 7.386 - 99 R C 176.277 - 99 R CA 55.700 - 99 R CB 31.010 - 99 R N 119.000 - 100 I HN 7.540 - 100 I C 175.377 - 100 I CA 61.860 - 100 I N 118.900 - 101 T HN 8.534 - 101 T C 173.477 - 101 T CA 60.170 - 101 T CB 71.050 - 101 T N 119.300 - 102 A HN 8.742 - 102 A C 177.577 - 102 A CA 51.730 - 102 A CB 20.030 - 102 A N 129.500 - 103 S HN 8.873 - 103 S CA 57.860 - 103 S CB 61.900 - 103 S N 122.500 - 104 P C 179.077 - 104 P CA 66.490 - 105 A HN 9.546 - 105 A C 180.777 - 105 A CA 54.600 - 105 A CB 19.160 - 105 A N 118.900 - 106 V HN 7.584 - 106 V C 177.077 - 106 V CA 66.640 - 106 V CB 31.930 - 106 V N 120.200 - 107 I HN 8.427 - 107 I C 178.577 - 107 I CA 64.650 - 107 I CB 37.160 - 107 I N 121.600 - 108 D HN 7.253 - 108 D C 178.077 - 108 D CA 57.120 - 108 D CB 40.400 - 108 D N 117.900 - 109 Y HN 7.955 - 109 Y C 177.377 - 109 Y CA 57.720 - 109 Y CB 39.140 - 109 Y N 123.600 - 110 V HN 9.174 - 110 V C 177.477 - 110 V CA 66.900 - 110 V CB 30.520 - 110 V N 118.700 - 111 N HN 8.279 - 111 N CA 56.060 - 111 N N 117.200 - 113 L C 179.077 - 113 L CA 57.520 - 114 E HN 8.726 - 114 E C 177.977 - 114 E CA 59.420 - 114 E CB 28.910 - 114 E N 119.900 - 115 E HN 7.706 - 115 E C 179.177 - 115 E CA 59.270 - 115 E CB 29.590 - 115 E N 121.100 - 116 I HN 8.185 - 116 I C 177.977 - 116 I CA 65.560 - 116 I CB 37.190 - 116 I N 120.800 - 117 R HN 8.144 - 117 R C 178.277 - 117 R CA 59.260 - 117 R CB 29.880 - 117 R N 119.500 - 118 D HN 8.697 - 118 D C 177.677 - 118 D CA 57.010 - 118 D CB 39.680 - 118 D N 119.800 - 119 N HN 8.362 - 119 N C 173.877 - 119 N CA 52.850 - 119 N CB 38.530 - 119 N N 115.600 - 120 V HN 7.867 - 120 V C 174.177 - 120 V CA 62.580 - 120 V CB 28.950 - 120 V N 123.100 - 121 D HN 7.683 - 121 D C 175.277 - 121 D CA 52.030 - 121 D CB 40.060 - 121 D N 118.200 - 122 G HN 7.956 - 122 G CA 49.080 - 122 G N 111.600 - 123 P C 177.277 - 123 P CA 65.810 - 123 P CB 32.050 - 124 A HN 7.152 - 124 A C 179.077 - 124 A CA 54.520 - 124 A CB 19.030 - 124 A N 114.400 - 125 L HN 8.477 - 125 L C 179.777 - 125 L CA 56.180 - 125 L CB 39.710 - 125 L N 118.800 - 126 V HN 8.630 - 126 V C 176.577 - 126 V CA 67.200 - 126 V CB 30.890 - 126 V N 119.500 - 127 A HN 7.397 - 127 A C 178.677 - 127 A CA 55.810 - 127 A CB 19.270 - 127 A N 120.100 - 128 H HN 7.589 - 128 H C 177.477 - 128 H CA 61.220 - 128 H CB 31.030 - 128 H N 114.500 - 129 H HN 9.222 - 129 H C 176.077 - 129 H CA 61.440 - 129 H CB 32.890 - 129 H N 122.800 - 130 Y HN 8.841 - 130 Y C 177.977 - 130 Y CA 61.240 - 130 Y CB 37.580 - 130 Y N 119.500 - 131 V HN 7.810 - 131 V CA 66.330 - 131 V CB 30.990 - 131 V N 118.100 - 138 S HN 8.344 - 138 S C 175.877 - 138 S CA 60.600 - 138 S CB 63.100 - 138 S N 112.600 - 139 G HN 8.297 - 139 G C 176.277 - 139 G CA 45.900 - 139 G N 109.700 - 140 G HN 8.255 - 140 G C 174.977 - 140 G CA 48.310 - 140 G N 109.700 - 141 Q HN 8.278 - 141 Q C 178.677 - 141 Q CA 58.260 - 141 Q CB 28.140 - 141 Q N 117.700 - 142 V HN 7.466 - 142 V C 177.577 - 142 V CA 65.750 - 142 V CB 31.540 - 142 V N 119.000 - 143 I HN 7.424 - 143 I C 177.977 - 143 I CA 65.660 - 143 I CB 37.580 - 143 I N 119.900 - 144 A HN 7.720 - 144 A C 179.777 - 144 A CA 55.220 - 144 A CB 17.740 - 144 A N 119.400 - 145 R HN 7.656 - 145 R CA 59.100 - 145 R CB 29.690 - 145 R N 116.300 - 148 Q HN 7.525 - 148 Q C 177.977 - 148 Q CA 59.080 - 148 Q CB 34.400 - 148 Q N 118.400 - 149 R HN 8.079 - 149 R C 178.077 - 149 R CA 58.730 - 149 R CB 30.370 - 149 R N 118.500 - 150 H HN 8.370 - 150 H C 177.477 - 150 H CA 57.620 - 150 H CB 30.490 - 150 H N 113.000 - 151 Y HN 6.732 - 151 Y C 176.277 - 151 Y CA 55.070 - 151 Y CB 39.730 - 151 Y N 112.200 - 152 G HN 7.581 - 152 G C 174.277 - 152 G CA 46.560 - 152 G N 108.700 - 153 V HN 7.007 - 153 V C 174.577 - 153 V CA 63.240 - 153 V CB 32.030 - 153 V N 119.300 - 154 D HN 8.485 - 154 D CA 52.230 - 154 D CB 42.460 - 154 D N 128.300 - 155 P C 179.077 - 155 P CA 64.960 - 155 P CB 31.580 - 156 E HN 9.147 - 156 E C 175.677 - 156 E CA 57.870 - 156 E CB 28.750 - 156 E N 117.400 - 157 A HN 8.260 - 157 A C 174.377 - 157 A CA 51.080 - 157 A CB 18.820 - 157 A N 121.600 - 158 L HN 6.911 - 158 L C 178.977 - 158 L CA 53.370 - 158 L CB 42.160 - 158 L N 117.100 - 159 G HN 10.130 - 159 G C 177.177 - 159 G CA 48.000 - 159 G N 118.400 - 160 F HN 11.140 - 160 F C 175.477 - 160 F CA 60.610 - 160 F CB 40.040 - 160 F N 124.400 - 161 Y HN 7.247 - 161 Y C 173.577 - 161 Y CA 58.730 - 161 Y CB 38.710 - 161 Y N 113.600 - 162 H HN 7.946 - 162 H C 172.777 - 162 H CA 54.450 - 162 H CB 31.920 - 162 H N 120.100 - 163 F HN 8.892 - 163 F C 175.477 - 163 F CA 56.110 - 163 F CB 38.800 - 163 F N 126.300 - 164 E HN 8.959 - 164 E C 177.577 - 164 E CA 58.040 - 164 E CB 29.260 - 164 E N 125.600 - 170 K HN 8.695 - 170 K C 178.677 - 170 K CA 60.020 - 170 K CB 31.970 - 170 K N 118.200 - 171 V HN 6.739 - 171 V C 177.577 - 171 V CA 64.850 - 171 V CB 31.980 - 171 V N 117.500 - 172 Y HN 8.086 - 172 Y C 178.277 - 172 Y CA 61.200 - 172 Y CB 39.340 - 172 Y N 121.100 - 173 K HN 7.886 - 173 K CA 57.430 - 173 K N 120.300 - 174 D C 179.277 - 174 D CA 57.550 - 174 D CB 39.680 - 175 E HN 8.455 - 175 E C 178.777 - 175 E CA 59.060 - 175 E CB 28.820 - 175 E N 121.500 - 176 Y HN 8.624 - 176 Y C 177.177 - 176 Y CA 61.660 - 176 Y CB 38.560 - 176 Y N 123.500 - 177 R HN 8.110 - 177 R C 177.577 - 177 R CA 60.220 - 177 R CB 29.210 - 177 R N 117.500 - 178 E HN 7.607 - 178 E C 178.877 - 178 E CA 58.920 - 178 E N 117.600 - 179 K HN 7.993 - 179 K C 180.677 - 179 K CA 59.500 - 179 K CB 29.110 - 179 K N 118.800 - 180 L HN 8.303 - 180 L C 178.577 - 180 L CA 57.590 - 180 L CB 41.600 - 180 L N 120.500 - 181 N HN 7.984 - 181 N C 176.377 - 181 N CA 54.450 - 181 N CB 37.700 - 181 N N 116.200 - 182 N HN 7.550 - 182 N C 174.977 - 182 N CA 52.850 - 182 N CB 39.690 - 182 N N 116.000 - 183 L HN 7.202 - 183 L C 176.377 - 183 L CA 55.440 - 183 L CB 41.820 - 183 L N 122.400 - 184 E HN 8.727 - 184 E C 174.977 - 184 E CA 56.130 - 184 E CB 28.910 - 184 E N 127.500 - 185 L HN 8.153 - 185 L C 177.377 - 185 L CA 52.910 - 185 L CB 45.510 - 185 L N 125.100 - 186 S HN 9.325 - 186 S C 174.777 - 186 S CA 56.800 - 186 S CB 65.040 - 186 S N 119.600 - 187 D HN 9.115 - 187 D C 178.677 - 187 D CA 58.050 - 187 D CB 39.620 - 187 D N 121.800 - 188 E HN 8.753 - 188 E C 179.577 - 188 E CA 59.390 - 188 E CB 29.100 - 188 E N 119.300 - 189 Q HN 7.870 - 189 Q C 178.277 - 189 Q CA 58.320 - 189 Q N 119.600 - 190 R HN 8.790 - 190 R C 177.377 - 190 R CA 59.930 - 190 R CB 30.130 - 190 R N 120.400 - 191 E HN 8.142 - 191 E C 178.877 - 191 E CA 59.220 - 191 E CB 29.090 - 191 E N 117.600 - 193 L C 178.677 - 193 L CA 57.270 - 193 L CB 39.200 - 194 L HN 8.499 - 194 L C 180.177 - 194 L CA 58.130 - 194 L CB 41.060 - 194 L N 121.400 - 195 K HN 8.164 - 195 K C 178.877 - 195 K CA 59.280 - 195 K CB 31.930 - 195 K N 121.100 - 196 E HN 8.231 - 196 E C 177.777 - 196 E CA 58.270 - 196 E CB 27.220 - 196 E N 120.400 - 197 A HN 8.350 - 197 A C 178.777 - 197 A CA 55.080 - 197 A CB 17.750 - 197 A N 119.900 - 198 T HN 7.387 - 198 T C 175.877 - 198 T CA 68.050 - 198 T N 114.200 - 199 D HN 7.778 - 199 D C 178.277 - 199 D CA 57.220 - 199 D CB 39.030 - 199 D N 121.700 - 200 A HN 8.884 - 200 A C 179.477 - 200 A CA 55.310 - 200 A CB 17.460 - 200 A N 123.000 - 201 F HN 7.976 - 201 F C 178.877 - 201 F CA 62.540 - 201 F CB 39.460 - 201 F N 118.100 - 202 V HN 8.307 - 202 V CA 66.960 - 202 V CB 30.520 - 202 V N 122.900 - 203 F HN 8.374 - 203 F C 177.777 - 203 F CA 60.480 - 203 F N 119.100 - 204 N HN 7.445 - 204 N C 175.777 - 204 N CA 56.470 - 204 N CB 38.560 - 204 N N 115.700 - 205 H HN 7.825 - 205 H C 178.177 - 205 H CA 59.950 - 205 H CB 30.220 - 205 H N 116.200 - 206 Q HN 8.358 - 206 Q C 178.177 - 206 Q CA 58.100 - 206 Q CB 28.240 - 206 Q N 119.400 - 207 V HN 8.088 - 207 V C 177.977 - 207 V CA 66.390 - 207 V CB 30.840 - 207 V N 120.700 - 208 F HN 7.340 - 208 F C 178.577 - 208 F CA 59.000 - 208 F CB 37.320 - 208 F N 117.500 - 209 A HN 8.218 - 209 A C 180.477 - 209 A CA 54.780 - 209 A CB 17.620 - 209 A N 123.800 - 210 D HN 8.172 - 210 D C 179.577 - 210 D CA 57.230 - 210 D CB 40.290 - 210 D N 120.200 - 211 L HN 7.932 - 211 L C 179.977 - 211 L CA 57.430 - 211 L CB 39.610 - 211 L N 120.600 - 212 G HN 8.146 - 212 G C 174.677 - 212 G CA 45.830 - 212 G N 105.400 - 213 K HN 7.565 - 213 K C 176.977 - 213 K CA 57.070 - 213 K CB 32.810 - 213 K N 119.900 - 214 G HN 8.075 - 214 G C 173.577 - 214 G CA 45.460 - 214 G N 108.500 - 215 L HN 7.726 - 215 L C 181.977 - 215 L CA 56.100 - 215 L CB 42.360 - 215 L N 126.400 - -S2 -4 0.454147839975 A -5 0.489283805566 T -6 0.594849759034 A -7 0.697220005375 G -8 0.813400717516 L -9 0.884657090091 A -10 0.901183268737 V -11 0.906022082265 E -12 0.898150233802 L -13 0.895196487195 K -14 0.877094392776 Q -15 0.866105757963 S -16 0.858135222869 T -17 0.868314773064 A -18 0.876151354155 Q -19 0.884662882364 A -20 0.886620274934 H -21 0.877384304801 E -22 0.83804377363 K -23 0.760688511302 A -24 0.663863952151 E -25 0.665356531156 H -26 0.713831727881 S -27 0.83162992999 T -28 0.856472940217 F -29 0.868033239815 M -30 0.860061830634 S -31 0.850387007139 D -32 0.81848610568 L -33 0.796117796879 L -34 0.761971142955 K -35 0.786921888988 G -36 0.819426967787 R -37 0.887981910466 L -38 0.894763919012 G -39 0.899184236554 V -40 0.893154893726 A -41 0.899141897549 E -42 0.897830621294 F -43 0.901880986949 T -44 0.895685274052 R -45 0.888537147255 L -46 0.88258922592 Q -47 0.883487605545 E -48 0.897274101133 Q -49 0.908537241485 A -50 0.92130976145 W -51 0.92499853645 L -52 0.928776802751 F -53 0.932961487315 Y -54 0.922788008029 T -55 0.909954595788 A -56 0.902408203706 L -57 0.909945502344 E -58 0.917443854107 Q -59 0.921033792232 A -60 0.920962410176 V -61 0.923634191574 D -62 0.92326683945 A -63 0.920639760653 V -64 0.904725038064 R -65 0.831421544247 A -66 0.77996992856 S -67 0.747870137023 G -68 0.795188717002 F -69 0.835320746932 A -70 0.875167228775 E -71 0.877043318714 S -72 0.889698904696 L -73 0.897202544804 L -74 0.87937360986 D -75 0.830464617775 P -76 0.811830183364 A -77 0.829778340092 L -78 0.885278142259 N -79 0.919638453028 R -80 0.927873438715 A -81 0.915217398759 E -82 0.892957385879 V -83 0.886355728312 L -84 0.896457523319 A -85 0.915898271861 R -86 0.926363227136 D -87 0.921929021981 L -88 0.916773416182 D -89 0.892266791007 K -90 0.860221280032 L -91 0.823859467158 N -92 0.80068998871 G -93 0.790649002277 S -94 0.776359546023 S -95 0.796570386562 E -96 0.809927031228 W -97 0.835104295168 R -98 0.777969736976 S -99 0.758696812673 R -100 0.731038884756 I -101 0.764096726772 T -102 0.792613293319 A -103 0.849802462173 S -104 0.889821235555 P -105 0.90539774788 A -106 0.910943575111 V -107 0.910869653774 I -108 0.914284549439 D -109 0.898369263781 Y -110 0.894409918214 V -111 0.878819138515 N -113 0.876424631329 L -114 0.888793312885 E -115 0.899216538969 E -116 0.90507436228 I -117 0.896705024342 R -118 0.88064126164 D -119 0.836270516143 N -120 0.829225431832 V -121 0.830347826498 D -122 0.867816403179 G -123 0.87209563256 P -124 0.880875854954 A -125 0.881334841495 L -126 0.900432606582 V -127 0.919290696692 A -128 0.938211378706 H -129 0.939728788436 H -130 0.928783025108 Y -131 0.918844528898 V -138 0.783737437326 S -139 0.799928803851 G -140 0.835701113584 G -141 0.87133024184 Q -142 0.895561738183 V -143 0.908962849022 I -144 0.911555879788 A -145 0.912000295094 R -148 0.916869366005 Q -149 0.909203071185 R -150 0.899080451702 H -151 0.872217988849 Y -152 0.841362503639 G -153 0.824361060753 V -154 0.826948640399 D -155 0.840181309082 P -156 0.851480428812 E -157 0.873560754425 A -158 0.897251444746 L -159 0.915268830724 G -160 0.899483041118 F -161 0.866907443202 Y -162 0.834304699927 H -163 0.823157783532 F -164 0.82573426752 E -170 0.907972247916 K -171 0.899228844019 V -172 0.901331997839 Y -173 0.905997937153 K -174 0.915957312354 D -175 0.909831314173 E -176 0.906921475921 Y -177 0.910436211026 R -178 0.917049481201 E -179 0.910791938736 K -180 0.865329493771 L -181 0.816325230943 N -182 0.764052257228 N -183 0.755981811865 L -184 0.765587035389 E -185 0.81846493469 L -186 0.863983250437 S -187 0.906535375183 D -188 0.907913932505 E -189 0.902543190048 Q -190 0.895781727173 R -191 0.895955197603 E -193 0.889170357872 L -194 0.887389610935 L -195 0.882523300099 K -196 0.887861113792 E -197 0.897328164643 A -198 0.915583349363 T -199 0.923749566229 D -200 0.924467951695 A -201 0.921641261729 F -202 0.915461046394 V -203 0.912951914703 F -204 0.910365174125 N -205 0.913079239295 H -206 0.908464871226 Q -207 0.906135022246 V -208 0.908104503259 F -209 0.912516989774 A -210 0.906702196487 D -211 0.851462453598 L -212 0.72227103695 G -213 0.691188804301 K -214 0.701866538664 G -215 0.785326811078 L - -pH -7.40 diff --git a/train_model/shifts/15077.tab b/train_model/shifts/15077.tab deleted file mode 100644 index b3feed2..0000000 --- a/train_model/shifts/15077.tab +++ /dev/null @@ -1,427 +0,0 @@ -REMARK 3 D HN 8.510 52.660 19.899 -REMARK 3 D CA 54.420 52.660 19.899 -REMARK 3 D CB 40.820 52.660 19.899 -REMARK 3 D N 122.940 52.660 19.899 -REMARK 89 G HN 8.920 35.173 19.899 -REMARK 89 G CA 46.060 35.173 19.899 - -DATA SEQUENCE MSDRKAVIKN ADMSEEMQQD AVDCATQALE KYNIEKDIAA YIKKEFDKKY -DATA SEQUENCE NPTWHCIVGR NFGSYVTHET RHFIYFYLGQ VAILLFKSG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 S HN 8.830 - 2 S CA 58.250 - 2 S CB 64.140 - 2 S N 119.080 - 4 R HN 8.310 - 4 R CA 55.680 - 4 R CB 31.080 - 4 R N 121.050 - 5 K HN 8.270 - 5 K CA 56.100 - 5 K CB 33.470 - 5 K N 122.070 - 6 A HN 8.630 - 6 A CA 51.590 - 6 A CB 21.060 - 6 A N 127.000 - 7 V HN 9.020 - 7 V CA 61.890 - 7 V CB 34.430 - 7 V N 123.320 - 8 I HN 9.210 - 8 I CA 61.620 - 8 I CB 36.850 - 8 I N 128.910 - 9 K HN 8.240 - 9 K CA 56.130 - 9 K CB 32.970 - 9 K N 129.250 - 10 N HN 8.300 - 10 N CA 53.750 - 10 N CB 41.300 - 10 N N 115.820 - 11 A HN 8.840 - 11 A CA 51.850 - 11 A CB 22.400 - 11 A N 125.930 - 12 D HN 8.920 - 12 D CA 53.430 - 12 D CB 41.820 - 12 D N 122.290 - 13 M HN 8.040 - 13 M CA 55.790 - 13 M CB 37.820 - 13 M N 120.560 - 14 S HN 9.290 - 14 S CA 58.330 - 14 S CB 64.290 - 14 S N 122.680 - 15 E HN 9.320 - 15 E CA 60.680 - 15 E CB 28.540 - 15 E N 123.430 - 16 E HN 9.200 - 16 E CA 60.010 - 16 E CB 28.540 - 16 E N 118.640 - 17 M HN 7.590 - 17 M CA 59.730 - 17 M CB 33.460 - 17 M N 121.110 - 18 Q HN 8.400 - 18 Q CA 59.730 - 18 Q CB 29.900 - 18 Q N 119.270 - 19 Q HN 7.790 - 19 Q CA 58.330 - 19 Q CB 28.220 - 19 Q N 116.910 - 20 D HN 7.710 - 20 D CA 57.050 - 20 D CB 40.650 - 20 D N 119.310 - 21 A HN 8.630 - 21 A CA 56.040 - 21 A CB 17.670 - 21 A N 123.940 - 22 V HN 7.750 - 22 V CA 66.970 - 22 V CB 31.970 - 22 V N 117.930 - 23 D HN 8.910 - 23 D CA 58.040 - 23 D CB 39.880 - 23 D N 123.980 - 24 C HN 9.050 - 24 C CA 63.370 - 24 C CB 27.440 - 24 C N 120.830 - 25 A HN 8.550 - 25 A CA 55.160 - 25 A CB 19.720 - 25 A N 120.840 - 26 T HN 8.490 - 26 T CA 67.950 - 26 T CB 68.520 - 26 T N 115.180 - 27 Q HN 7.880 - 27 Q CA 58.600 - 27 Q CB 28.540 - 27 Q N 120.410 - 28 A HN 8.410 - 28 A CA 55.300 - 28 A CB 21.340 - 28 A N 122.340 - 29 L HN 8.210 - 29 L CA 57.210 - 29 L CB 42.450 - 29 L N 116.590 - 30 E HN 7.310 - 30 E CA 57.310 - 30 E CB 29.010 - 30 E N 116.240 - 31 K HN 7.170 - 31 K CA 57.620 - 31 K CB 35.550 - 31 K N 117.550 - 32 Y HN 8.180 - 32 Y CA 57.160 - 32 Y CB 42.220 - 32 Y N 117.030 - 33 N HN 8.370 - 33 N CA 52.900 - 33 N CB 40.610 - 33 N N 114.220 - 34 I HN 8.070 - 34 I CA 59.830 - 34 I N 122.270 - 35 E HN 9.390 - 35 E CA 61.240 - 35 E N 129.610 - 36 K HN 8.840 - 36 K CA 59.420 - 36 K N 115.320 - 37 D HN 7.140 - 37 D CA 56.360 - 37 D CB 40.070 - 37 D N 123.080 - 38 I HN 7.470 - 38 I CA 65.600 - 38 I N 123.300 - 39 A HN 8.270 - 39 A CA 54.720 - 39 A CB 17.670 - 39 A N 119.380 - 40 A HN 7.720 - 40 A CA 54.760 - 40 A CB 18.300 - 40 A N 118.590 - 41 Y HN 7.340 - 41 Y CA 61.950 - 41 Y CB 38.870 - 41 Y N 117.340 - 42 I HN 7.650 - 42 I CA 65.340 - 42 I CB 40.670 - 42 I N 117.290 - 43 K HN 8.260 - 43 K CA 61.280 - 43 K N 118.630 - 44 K HN 8.390 - 44 K CA 60.450 - 44 K CB 32.320 - 44 K N 117.480 - 45 E HN 7.850 - 45 E CA 58.690 - 45 E CB 29.200 - 45 E N 119.870 - 46 F HN 8.450 - 46 F CA 63.710 - 46 F CB 36.130 - 46 F N 123.150 - 47 D HN 8.540 - 47 D CA 57.260 - 47 D CB 40.250 - 47 D N 119.770 - 48 K HN 7.220 - 48 K CA 59.140 - 48 K CB 32.630 - 48 K N 117.300 - 49 K HN 7.960 - 49 K CA 58.940 - 49 K CB 33.740 - 49 K N 117.680 - 50 Y HN 8.410 - 50 Y CA 57.920 - 50 Y CB 39.640 - 50 Y N 115.560 - 51 N HN 6.910 - 51 N CA 55.310 - 51 N N 112.680 - 52 P CA 68.030 - 52 P CB 32.340 - 53 T HN 7.860 - 53 T CA 65.100 - 53 T CB 69.330 - 53 T N 119.870 - 54 W HN 9.470 - 54 W CA 55.640 - 54 W CB 29.380 - 54 W N 127.380 - 55 H HN 8.450 - 55 H CA 54.770 - 55 H CB 34.520 - 55 H N 118.950 - 56 C HN 8.420 - 56 C CA 56.640 - 56 C CB 30.740 - 56 C N 120.680 - 57 I HN 9.380 - 57 I CA 60.170 - 57 I N 131.820 - 58 V HN 8.760 - 58 V CA 59.390 - 58 V CB 37.800 - 58 V N 125.570 - 59 G HN 9.810 - 59 G CA 46.870 - 59 G N 112.550 - 60 R HN 8.350 - 60 R CA 56.580 - 60 R CB 31.900 - 60 R N 116.100 - 61 N HN 9.320 - 61 N CA 55.040 - 61 N CB 41.300 - 61 N N 117.330 - 62 F HN 8.580 - 62 F CA 58.480 - 62 F N 122.530 - 63 G HN 9.650 - 63 G CA 43.440 - 63 G N 111.080 - 64 S HN 9.310 - 64 S CA 57.450 - 64 S CB 63.980 - 64 S N 116.290 - 65 Y HN 8.580 - 65 Y CA 59.500 - 65 Y CB 38.780 - 65 Y N 120.730 - 66 V HN 8.220 - 66 V CA 57.600 - 66 V CB 32.030 - 66 V N 118.720 - 67 T HN 8.740 - 67 T CA 61.910 - 67 T CB 69.280 - 67 T N 118.380 - 68 H HN 8.840 - 68 H CA 52.120 - 68 H N 117.890 - 69 E HN 8.620 - 69 E CA 56.360 - 69 E CB 30.000 - 69 E N 120.380 - 70 T HN 9.060 - 70 T CA 64.530 - 70 T N 126.810 - 71 R HN 9.830 - 71 R CA 58.550 - 71 R CB 31.060 - 71 R N 122.860 - 72 H HN 8.000 - 72 H CA 55.120 - 72 H CB 31.000 - 72 H N 115.240 - 73 F HN 8.170 - 73 F CA 58.330 - 73 F CB 41.290 - 73 F N 121.750 - 74 I HN 8.760 - 74 I CA 62.040 - 74 I N 128.810 - 75 Y HN 8.300 - 75 Y CA 54.970 - 75 Y CB 41.770 - 75 Y N 126.230 - 76 F HN 9.310 - 76 F CA 55.260 - 76 F CB 43.370 - 76 F N 125.030 - 77 Y HN 9.210 - 77 Y CA 55.120 - 77 Y CB 41.290 - 77 Y N 119.000 - 78 L HN 8.660 - 78 L CA 54.100 - 78 L CB 43.990 - 78 L N 122.380 - 79 G HN 8.860 - 79 G CA 47.030 - 79 G N 114.010 - 80 Q HN 8.840 - 80 Q CA 56.130 - 80 Q CB 29.170 - 80 Q N 124.000 - 81 V HN 7.580 - 81 V CA 61.200 - 81 V CB 33.780 - 81 V N 115.030 - 82 A HN 8.460 - 82 A CA 50.520 - 82 A CB 21.370 - 82 A N 126.950 - 83 I HN 9.000 - 83 I CA 61.100 - 83 I N 120.290 - 84 L HN 9.470 - 84 L CA 53.220 - 84 L N 128.850 - 85 L HN 8.850 - 85 L CA 53.950 - 85 L CB 46.720 - 85 L N 129.790 - 86 F HN 8.680 - 86 F CA 56.210 - 86 F N 120.860 - 87 K HN 7.510 - 87 K CA 53.800 - 87 K N 122.880 - 88 S HN 8.320 - 88 S CA 60.010 - 88 S N 118.310 - -S2 -2 0.43491947025 S -4 0.496573727503 R -5 0.597657222876 K -6 0.716945236689 A -7 0.790795120727 V -8 0.786481768809 I -9 0.769570115168 K -10 0.777340330004 N -11 0.807179661488 A -12 0.815604817515 D -13 0.832685792496 M -14 0.855579122485 S -15 0.903812802607 E -16 0.919604080715 E -17 0.919655704434 M -18 0.914652038762 Q -19 0.913967587313 Q -20 0.920178670336 D -21 0.923334447513 A -22 0.928832177391 V -23 0.92892530143 D -24 0.93095877565 C -25 0.925263912299 A -26 0.923990582118 T -27 0.900804326716 Q -28 0.880051648341 A -29 0.857483581916 L -30 0.857768334 E -31 0.854902195342 K -32 0.848042255202 Y -33 0.859087199356 N -34 0.883444718449 I -35 0.920776087021 E -36 0.929871116106 K -37 0.929956456787 D -38 0.919671239108 I -39 0.908596999438 A -40 0.905003591123 A -41 0.912671405343 Y -42 0.925603082326 I -43 0.928942961424 K -44 0.928580584723 K -45 0.92845728958 E -46 0.932309167068 F -47 0.923622783692 D -48 0.890645366417 K -49 0.87538850444 K -50 0.877127334155 Y -51 0.909231808322 N -52 0.920175333247 P -53 0.912745875704 T -54 0.893352607671 W -55 0.88594334777 H -56 0.897080250766 C -57 0.914926491512 I -58 0.916172275098 V -59 0.894315463241 G -60 0.833489065669 R -61 0.815885108094 N -62 0.795349969917 F -63 0.817694828816 G -64 0.825736925883 S -65 0.841784899194 Y -66 0.862220110125 V -67 0.82141898308 T -68 0.824818733577 H -69 0.813048988261 E -70 0.852999058345 T -71 0.819495341274 R -72 0.777412337658 H -73 0.770193690234 F -74 0.814879348972 I -75 0.889622631298 Y -76 0.917655268512 F -77 0.914437198724 Y -78 0.873326372958 L -79 0.842033927149 G -80 0.81994970679 Q -81 0.835310366065 V -82 0.85659550277 A -83 0.880113245563 I -84 0.896569204147 L -85 0.907373979343 L -86 0.912060046539 F -87 0.901607889154 K -88 0.89383936557 S - -pH -5.50 diff --git a/train_model/shifts/15084.tab b/train_model/shifts/15084.tab deleted file mode 100644 index 6587172..0000000 --- a/train_model/shifts/15084.tab +++ /dev/null @@ -1,928 +0,0 @@ -REMARK 74 D HN 8.646 36.260 22.062 -REMARK 74 D HA 4.655 36.260 22.062 -REMARK 74 D C 175.113 36.260 22.062 -REMARK 74 D CA 52.510 36.260 22.062 -REMARK 74 D CB 38.410 36.260 22.062 -REMARK 74 D CG 179.430 36.260 22.062 -REMARK 74 D N 112.100 36.260 22.062 -REMARK 75 G HN 7.572 38.457 22.062 -REMARK 75 G HA2 3.623 38.457 22.062 -REMARK 75 G HA3 4.008 38.457 22.062 -REMARK 75 G C 174.613 38.457 22.062 -REMARK 75 G CA 45.960 38.457 22.062 -REMARK 75 G N 107.600 38.457 22.062 -REMARK 76 K HN 8.080 41.970 22.062 -REMARK 76 K HA 4.378 41.970 22.062 -REMARK 76 K C 175.213 41.970 22.062 -REMARK 76 K CA 55.600 41.970 22.062 -REMARK 76 K CB 33.450 41.970 22.062 -REMARK 76 K CG 25.160 41.970 22.062 -REMARK 76 K N 120.100 41.970 22.062 -REMARK 77 K HN 8.029 42.660 22.062 -REMARK 77 K HA 5.319 42.660 22.062 -REMARK 77 K C 176.013 42.660 22.062 -REMARK 77 K CA 54.260 42.660 22.062 -REMARK 77 K CB 33.200 42.660 22.062 -REMARK 77 K CG 24.200 42.660 22.062 -REMARK 77 K N 119.600 42.660 22.062 -REMARK 78 L HN 9.156 39.003 22.062 -REMARK 78 L HA 4.765 39.003 22.062 -REMARK 78 L C 175.213 39.003 22.062 -REMARK 78 L CA 53.602 39.003 22.062 -REMARK 78 L CB 45.542 39.003 22.062 -REMARK 78 L CG 26.800 39.003 22.062 -REMARK 78 L N 124.000 39.003 22.062 -REMARK 93 S HN 8.333 38.963 22.062 -REMARK 93 S HA 4.608 38.963 22.062 -REMARK 93 S C 173.513 38.963 22.062 -REMARK 93 S CA 55.252 38.963 22.062 -REMARK 93 S CB 65.830 38.963 22.062 -REMARK 93 S N 118.300 38.963 22.062 -REMARK 94 E HN 8.740 43.727 22.062 -REMARK 94 E HA 4.054 43.727 22.062 -REMARK 94 E C 177.713 43.727 22.062 -REMARK 94 E CA 58.960 43.727 22.062 -REMARK 94 E CB 28.900 43.727 22.062 -REMARK 94 E CG 36.200 43.727 22.062 -REMARK 94 E N 119.600 43.727 22.062 -REMARK 95 K HN 8.279 42.527 22.062 -REMARK 95 K HA 4.273 42.527 22.062 -REMARK 95 K C 175.513 42.527 22.062 -REMARK 95 K CA 55.600 42.527 22.062 -REMARK 95 K CB 34.750 42.527 22.062 -REMARK 95 K CG 24.850 42.527 22.062 -REMARK 95 K N 114.300 42.527 22.062 -REMARK 96 F HN 6.979 35.817 22.062 -REMARK 96 F HA 5.804 35.817 22.062 -REMARK 96 F C 173.213 35.817 22.062 -REMARK 96 F CA 55.610 35.817 22.062 -REMARK 96 F CB 43.350 35.817 22.062 -REMARK 96 F N 113.400 35.817 22.062 - -DATA SEQUENCE AFSGTWQVYA QENYEEFLKA LALPEDLIKM ARDIKPIVEI QQKGDDFVVT -DATA SEQUENCE SKTPRQTVTN SFTLGKEADI TTMDGKKLKC TVHLANGKLV TKSEKFSHEQ -DATA SEQUENCE EVKGNEMVET ITFGGVTLIR RSKRV - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 A HA 4.493 - 1 A C 177.513 - 1 A CA 52.720 - 1 A CB 18.890 - 2 F HN 8.436 - 2 F HA 4.382 - 2 F C 175.713 - 2 F CA 60.800 - 2 F CB 40.430 - 2 F N 116.200 - 3 S HN 7.952 - 3 S HA 4.382 - 3 S C 174.313 - 3 S CA 59.770 - 3 S CB 63.780 - 3 S N 111.150 - 4 G HN 9.035 - 4 G HA2 3.780 - 4 G HA3 4.054 - 4 G C 170.913 - 4 G CA 44.040 - 4 G N 111.300 - 5 T HN 8.164 - 5 T HA 4.984 - 5 T C 172.713 - 5 T CA 62.310 - 5 T CB 68.808 - 5 T N 117.600 - 6 W HN 9.626 - 6 W HA 5.146 - 6 W C 175.113 - 6 W CA 55.160 - 6 W CB 32.130 - 6 W N 127.300 - 7 Q HN 9.287 - 7 Q HA 4.929 - 7 Q C 175.813 - 7 Q CA 53.900 - 7 Q CB 31.900 - 7 Q CG 33.600 - 7 Q N 121.699 - 8 V HN 8.215 - 8 V HA 4.450 - 8 V C 175.313 - 8 V CA 63.000 - 8 V CB 31.800 - 8 V N 131.184 - 9 Y HN 9.519 - 9 Y HA 5.082 - 9 Y C 174.013 - 9 Y CA 56.480 - 9 Y CB 40.690 - 9 Y N 123.200 - 10 A HN 7.275 - 10 A HA 4.664 - 10 A C 175.013 - 10 A CA 51.780 - 10 A CB 21.650 - 10 A N 125.600 - 11 Q HN 8.729 - 11 Q HA 5.199 - 11 Q C 174.213 - 11 Q CA 54.050 - 11 Q CB 31.600 - 11 Q CG 34.300 - 11 Q N 118.700 - 12 E HN 8.983 - 12 E HA 4.505 - 12 E C 175.613 - 12 E CA 55.620 - 12 E CB 31.300 - 12 E CG 35.533 - 12 E N 123.700 - 13 N HN 9.083 - 13 N HA 4.701 - 13 N C 175.513 - 13 N CA 53.900 - 13 N CB 36.647 - 13 N CG 178.590 - 13 N N 117.900 - 14 Y HN 7.808 - 14 Y HA 4.327 - 14 Y C 176.613 - 14 Y CA 60.340 - 14 Y CB 39.040 - 14 Y N 118.000 - 15 E HN 8.954 - 15 E HA 3.479 - 15 E C 178.813 - 15 E CA 60.770 - 15 E CB 28.390 - 15 E CG 37.000 - 15 E N 118.500 - 16 E HN 9.008 - 16 E HA 3.831 - 16 E C 179.213 - 16 E CA 59.840 - 16 E CB 28.700 - 16 E CG 37.010 - 16 E N 118.300 - 17 F HN 8.313 - 17 F HA 3.941 - 17 F C 176.113 - 17 F CA 62.290 - 17 F CB 40.100 - 17 F N 123.400 - 18 L HN 8.247 - 18 L HA 3.661 - 18 L C 179.113 - 18 L CA 57.860 - 18 L CB 40.550 - 18 L CG 25.420 - 18 L N 116.800 - 19 K HN 7.753 - 19 K HA 3.945 - 19 K C 180.613 - 19 K CA 58.820 - 19 K CB 31.500 - 19 K CG 25.108 - 19 K N 116.400 - 20 A HN 7.914 - 20 A HA 4.102 - 20 A C 179.013 - 20 A CA 54.800 - 20 A CB 17.430 - 20 A N 126.400 - 21 L HN 7.360 - 21 L HA 3.349 - 21 L C 176.213 - 21 L CA 55.000 - 21 L CB 42.630 - 21 L CG 24.770 - 21 L N 116.700 - 22 A HN 7.828 - 22 A HA 3.879 - 22 A C 177.213 - 22 A CA 52.170 - 22 A CB 15.482 - 22 A N 118.200 - 23 L HN 6.823 - 23 L HA 4.350 - 23 L C 174.013 - 23 L CA 53.290 - 23 L CB 40.340 - 23 L CG 26.500 - 23 L N 118.000 - 24 P HA 4.385 - 24 P C 177.913 - 24 P CA 62.320 - 24 P CB 31.910 - 24 P CG 27.800 - 25 E HN 8.840 - 25 E HA 3.784 - 25 E C 178.413 - 25 E CA 59.830 - 25 E CB 29.300 - 25 E CG 35.993 - 25 E N 123.700 - 26 D HN 8.905 - 26 D HA 4.294 - 26 D C 178.313 - 26 D CA 56.700 - 26 D CB 39.500 - 26 D CG 179.280 - 26 D N 116.500 - 27 L HN 7.197 - 27 L HA 4.241 - 27 L C 178.013 - 27 L CA 58.900 - 27 L CB 41.620 - 27 L CG 26.990 - 27 L N 121.700 - 28 I HN 7.835 - 28 I HA 3.179 - 28 I C 177.713 - 28 I CA 66.508 - 28 I CB 37.110 - 28 I N 119.900 - 29 K HN 7.753 - 29 K HA 3.877 - 29 K C 179.313 - 29 K CA 59.530 - 29 K CB 32.300 - 29 K CG 25.400 - 29 K N 116.400 - 30 M HN 7.457 - 30 M HA 4.262 - 30 M C 177.913 - 30 M CA 57.550 - 30 M CB 32.800 - 30 M CG 31.600 - 30 M N 116.900 - 31 A HN 8.515 - 31 A HA 4.260 - 31 A C 180.113 - 31 A CA 52.870 - 31 A CB 19.016 - 31 A N 120.200 - 32 R HN 7.724 - 32 R HA 4.038 - 32 R C 176.513 - 32 R CA 60.320 - 32 R CB 30.180 - 32 R CG 26.670 - 32 R N 121.000 - 33 D HN 8.290 - 33 D HA 4.918 - 33 D C 175.713 - 33 D CA 53.850 - 33 D CB 41.400 - 33 D CG 180.230 - 33 D N 116.000 - 34 I HN 7.257 - 34 I HA 4.085 - 34 I C 176.013 - 34 I CA 60.280 - 34 I CB 37.500 - 34 I N 120.300 - 35 K HN 8.952 - 35 K HA 4.660 - 35 K C 173.013 - 35 K CA 52.430 - 35 K CB 32.160 - 35 K CG 32.100 - 35 K N 130.400 - 36 P HA 4.440 - 36 P CA 63.000 - 36 P CB 32.300 - 36 P CG 27.000 - 37 I HN 8.420 - 37 I HA 4.820 - 37 I C 175.313 - 37 I CA 59.970 - 37 I CB 39.918 - 38 V HN 9.436 - 38 V HA 5.170 - 38 V C 174.713 - 38 V CA 60.542 - 38 V CB 34.720 - 38 V N 128.700 - 39 E HN 9.525 - 39 E HA 5.413 - 39 E C 176.013 - 39 E CA 54.250 - 39 E CB 31.900 - 39 E CG 36.000 - 39 E N 128.000 - 40 I HN 9.633 - 40 I HA 5.071 - 40 I C 175.813 - 40 I CA 61.730 - 40 I CB 40.200 - 40 I N 125.800 - 41 Q HN 9.262 - 41 Q HA 4.661 - 41 Q C 173.313 - 41 Q CA 54.610 - 41 Q CB 31.180 - 41 Q CG 33.300 - 41 Q N 128.000 - 42 Q HN 8.210 - 42 Q HA 4.387 - 42 Q C 174.213 - 42 Q CA 53.820 - 42 Q CB 29.970 - 42 Q CG 32.170 - 42 Q N 126.000 - 43 K HN 8.780 - 43 K HA 4.355 - 43 K C 175.913 - 43 K CA 55.000 - 43 K CB 32.900 - 43 K CG 24.200 - 43 K N 130.250 - 44 G HN 8.920 - 44 G HA2 3.576 - 44 G HA3 3.932 - 44 G C 173.813 - 44 G CA 47.180 - 44 G N 117.400 - 45 D HN 8.816 - 45 D HA 4.820 - 45 D C 174.213 - 45 D CA 54.090 - 45 D CB 40.920 - 45 D CG 179.800 - 45 D N 127.500 - 46 D HN 8.002 - 46 D HA 5.136 - 46 D C 174.713 - 46 D CA 53.970 - 46 D CB 41.200 - 46 D CG 180.200 - 46 D N 120.300 - 47 F HN 9.263 - 47 F HA 4.955 - 47 F C 176.313 - 47 F CA 56.210 - 47 F CB 43.200 - 47 F N 122.400 - 48 V HN 8.499 - 48 V HA 4.474 - 48 V C 175.513 - 48 V CA 62.350 - 48 V CB 34.320 - 48 V N 121.700 - 49 V HN 9.338 - 49 V HA 5.151 - 49 V C 175.713 - 49 V CA 60.870 - 49 V CB 34.190 - 49 V N 126.800 - 50 T HN 9.775 - 50 T HA 5.308 - 50 T C 173.013 - 50 T CA 61.360 - 50 T CB 70.370 - 50 T N 128.800 - 51 S HN 9.169 - 51 S HA 5.300 - 51 S C 173.013 - 51 S CA 56.250 - 51 S CB 64.040 - 51 S N 122.100 - 52 K HN 9.334 - 52 K HA 5.340 - 52 K C 175.713 - 52 K CA 55.588 - 52 K CB 35.900 - 52 K CG 24.400 - 52 K N 126.300 - 53 T HN 9.108 - 53 T HA 4.894 - 53 T C 173.013 - 53 T CA 58.608 - 53 T CB 68.060 - 53 T N 117.100 - 54 P HA 4.278 - 54 P C 177.513 - 54 P CA 65.340 - 54 P CB 31.570 - 54 P CG 28.100 - 55 R HN 8.297 - 55 R HA 4.308 - 55 R C 176.413 - 55 R CA 56.700 - 55 R CB 31.960 - 55 R CG 28.030 - 55 R N 113.000 - 56 Q HN 7.751 - 56 Q HA 4.820 - 56 Q C 173.213 - 56 Q CA 55.220 - 56 Q CB 32.610 - 56 Q CG 33.010 - 56 Q N 116.200 - 57 T HN 8.454 - 57 T HA 5.161 - 57 T C 173.713 - 57 T CA 61.408 - 57 T CB 70.994 - 57 T N 117.600 - 58 V HN 8.928 - 58 V HA 4.452 - 58 V C 174.413 - 58 V CA 61.180 - 58 V CB 35.018 - 58 V N 126.300 - 59 T HN 8.957 - 59 T HA 5.167 - 59 T C 172.613 - 59 T CA 61.800 - 59 T CB 70.339 - 59 T N 126.600 - 60 N HN 9.103 - 60 N HA 5.255 - 60 N C 172.713 - 60 N CA 52.490 - 60 N CB 44.110 - 60 N CG 176.500 - 60 N N 124.500 - 61 S HN 8.805 - 61 S HA 5.399 - 61 S C 172.413 - 61 S CA 56.470 - 61 S CB 65.450 - 61 S N 115.600 - 62 F HN 8.211 - 62 F HA 4.949 - 62 F C 172.313 - 62 F CA 56.250 - 62 F CB 39.830 - 62 F N 116.900 - 63 T HN 9.738 - 63 T HA 5.440 - 63 T C 175.613 - 63 T CA 60.750 - 63 T CB 71.574 - 63 T N 120.000 - 64 L HN 9.156 - 64 L HA 4.308 - 64 L C 178.213 - 64 L CA 56.020 - 64 L CB 41.275 - 64 L CG 26.600 - 64 L N 126.900 - 65 G HN 9.072 - 65 G HA2 3.105 - 65 G HA3 4.193 - 65 G C 173.113 - 65 G CA 45.420 - 65 G N 107.500 - 66 K HN 7.885 - 66 K HA 4.710 - 66 K C 175.413 - 66 K CA 54.050 - 66 K CB 34.600 - 66 K CG 25.000 - 66 K N 121.100 - 67 E HN 8.807 - 67 E HA 4.181 - 67 E C 174.713 - 67 E CA 58.470 - 67 E CB 30.300 - 67 E CG 37.601 - 67 E N 129.700 - 68 A HN 9.282 - 68 A HA 4.826 - 68 A C 175.813 - 68 A CA 50.490 - 68 A CB 22.420 - 68 A N 130.900 - 69 D HN 8.283 - 69 D HA 5.025 - 69 D C 174.813 - 69 D CA 54.020 - 69 D CB 41.480 - 69 D CG 180.600 - 69 D N 119.900 - 70 I HN 9.078 - 70 I HA 4.551 - 70 I C 175.313 - 70 I CA 56.350 - 70 I CB 38.604 - 70 I N 127.000 - 71 T HN 9.357 - 71 T HA 5.220 - 71 T C 174.313 - 71 T CA 61.060 - 71 T CB 70.185 - 71 T N 123.800 - 72 T HN 8.737 - 72 T HA 4.550 - 72 T C 177.613 - 72 T CA 60.099 - 72 T CB 70.698 - 72 T N 116.000 - 73 M HN 10.350 - 73 M HA 4.085 - 73 M C 176.013 - 73 M CA 58.643 - 73 M CB 34.200 - 73 M CG 34.100 - 73 M N 119.400 - 79 K HN 8.327 - 79 K HA 5.546 - 79 K C 177.013 - 79 K CA 54.438 - 79 K CB 34.400 - 79 K CG 24.600 - 79 K N 121.200 - 80 C HN 8.642 - 80 C HA 4.874 - 80 C C 172.113 - 80 C CA 56.740 - 80 C CB 31.514 - 80 C N 117.900 - 81 T HN 8.604 - 81 T HA 4.218 - 81 T C 171.013 - 81 T CA 62.080 - 81 T CB 69.138 - 81 T N 117.700 - 82 V HN 9.383 - 82 V HA 4.156 - 82 V C 175.313 - 82 V CA 60.600 - 82 V CB 32.565 - 82 V N 131.900 - 83 H HN 8.597 - 83 H HA 4.919 - 83 H C 173.313 - 83 H CA 55.010 - 83 H CB 33.650 - 83 H N 123.700 - 84 L HN 8.755 - 84 L HA 5.314 - 84 L C 176.413 - 84 L CA 53.550 - 84 L CB 44.369 - 84 L CG 26.870 - 84 L N 122.900 - 85 A HN 9.404 - 85 A HA 4.707 - 85 A C 177.013 - 85 A CA 51.110 - 85 A CB 20.585 - 85 A N 130.400 - 86 N HN 8.690 - 86 N HA 4.364 - 86 N C 175.213 - 86 N CA 53.826 - 86 N CB 37.294 - 86 N CG 178.000 - 86 N N 129.800 - 87 G HN 8.511 - 87 G HA2 3.670 - 87 G HA3 4.232 - 87 G C 172.813 - 87 G CA 45.550 - 87 G N 103.000 - 88 K HN 7.830 - 88 K HA 5.117 - 88 K C 175.713 - 88 K CA 54.620 - 88 K CB 34.500 - 88 K CG 24.800 - 88 K N 120.300 - 89 L HN 8.566 - 89 L HA 4.931 - 89 L C 177.413 - 89 L CA 53.850 - 89 L CB 42.065 - 89 L CG 26.200 - 89 L N 122.200 - 90 V HN 9.425 - 90 V HA 5.156 - 90 V C 175.113 - 90 V CA 61.180 - 90 V CB 35.000 - 90 V N 123.600 - 91 T HN 9.361 - 91 T HA 4.653 - 91 T C 173.113 - 91 T CA 62.700 - 91 T CB 69.300 - 91 T N 127.100 - 92 K HN 9.110 - 92 K HA 4.849 - 92 K C 174.613 - 92 K CA 54.780 - 92 K CB 35.890 - 92 K CG 24.500 - 92 K N 125.400 - 97 S HN 8.705 - 97 S HA 5.148 - 97 S C 171.913 - 97 S CA 57.380 - 97 S CB 65.710 - 97 S N 112.600 - 98 H HN 9.545 - 98 H HA 5.122 - 98 H C 173.213 - 98 H CA 57.150 - 98 H CB 34.890 - 98 H N 128.200 - 99 E HN 7.970 - 99 E HA 5.546 - 99 E C 174.913 - 99 E CA 54.240 - 99 E CB 34.173 - 99 E CG 37.100 - 99 E N 125.700 - 100 Q HN 9.196 - 100 Q HA 5.205 - 100 Q C 173.013 - 100 Q CA 54.545 - 100 Q CB 32.480 - 100 Q CG 32.600 - 100 Q N 126.000 - 101 E HN 8.862 - 101 E HA 5.094 - 101 E C 173.513 - 101 E CA 53.930 - 101 E CB 34.280 - 101 E CG 35.788 - 101 E N 125.300 - 102 V HN 8.796 - 102 V HA 4.601 - 102 V C 174.813 - 102 V CA 60.990 - 102 V CB 33.929 - 102 V N 124.800 - 103 K HN 8.897 - 103 K HA 4.491 - 103 K C 176.613 - 103 K CA 54.770 - 103 K CB 33.250 - 103 K CG 24.200 - 103 K N 129.100 - 104 G HN 9.123 - 104 G HA2 3.684 - 104 G HA3 3.996 - 104 G C 174.013 - 104 G CA 47.450 - 104 G N 117.000 - 105 N HN 9.002 - 105 N HA 4.943 - 105 N C 173.413 - 105 N CA 52.733 - 105 N CB 38.671 - 105 N CG 177.540 - 105 N N 125.600 - 106 E HN 8.075 - 106 E HA 5.458 - 106 E C 173.413 - 106 E CA 55.250 - 106 E CB 32.920 - 106 E CG 35.835 - 106 E N 120.300 - 107 M HN 8.919 - 107 M HA 5.104 - 107 M C 174.613 - 107 M CA 53.510 - 107 M CB 36.500 - 107 M CG 30.500 - 107 M N 124.000 - 108 V HN 9.051 - 108 V HA 4.808 - 108 V C 175.513 - 108 V CA 61.150 - 108 V CB 35.100 - 108 V N 126.500 - 109 E HN 8.977 - 109 E HA 5.213 - 109 E C 174.213 - 109 E CA 53.780 - 109 E CB 33.130 - 109 E CG 37.200 - 109 E N 127.300 - 110 T HN 8.736 - 110 T HA 4.791 - 110 T C 174.713 - 110 T CA 61.760 - 110 T CB 69.093 - 110 T N 120.900 - 111 I HN 9.402 - 111 I HA 5.179 - 111 I C 174.013 - 111 I CA 59.810 - 111 I CB 39.311 - 111 I N 129.500 - 112 T HN 9.498 - 112 T HA 5.843 - 112 T C 173.713 - 112 T CA 61.170 - 112 T CB 70.689 - 112 T N 123.000 - 113 F HN 9.083 - 113 F HA 4.765 - 113 F C 176.013 - 113 F CA 58.210 - 113 F CB 43.650 - 113 F N 126.700 - 114 G HN 8.472 - 114 G HA2 3.590 - 114 G HA3 3.590 - 114 G C 175.213 - 114 G CA 46.830 - 114 G N 116.700 - 115 G HN 8.533 - 115 G HA2 3.605 - 115 G HA3 4.100 - 115 G C 173.713 - 115 G CA 44.680 - 115 G N 105.500 - 116 V HN 8.128 - 116 V HA 4.249 - 116 V C 174.413 - 116 V CA 61.870 - 116 V CB 33.371 - 116 V N 123.900 - 117 T HN 8.739 - 117 T HA 5.382 - 117 T C 173.413 - 117 T CA 61.523 - 117 T CB 70.311 - 117 T N 123.500 - 118 L HN 9.583 - 118 L HA 4.868 - 118 L C 174.713 - 118 L CA 53.000 - 118 L CB 44.449 - 118 L CG 24.300 - 118 L N 132.100 - 119 I HN 7.742 - 119 I HA 5.088 - 119 I C 175.613 - 119 I CA 59.282 - 119 I CB 38.991 - 119 I N 125.200 - 120 R HA 4.989 - 120 R C 175.013 - 120 R CA 54.580 - 120 R CB 33.900 - 120 R CG 27.300 - 121 R HN 9.144 - 121 R HA 5.312 - 121 R C 174.813 - 121 R CA 55.040 - 121 R CB 31.430 - 121 R CG 28.300 - 121 R N 127.700 - 122 S HN 9.356 - 122 S HA 5.695 - 122 S C 171.913 - 122 S CA 57.820 - 122 S CB 66.500 - 122 S N 118.200 - 123 K HN 8.707 - 123 K HA 5.759 - 123 K C 175.313 - 123 K CA 53.560 - 123 K CB 35.900 - 123 K CG 24.000 - 123 K N 120.500 - 124 R HN 8.121 - 124 R HA 3.920 - 124 R C 176.513 - 124 R CA 56.670 - 124 R CB 30.100 - 124 R CG 27.100 - 124 R N 124.800 - 125 V HN 8.167 - 125 V HA 3.985 - 125 V C 180.813 - 125 V CA 63.106 - 125 V CB 33.046 - 125 V N 128.400 - -S2 -1 0.729400729045 A -2 0.754999107852 F -3 0.787913927169 S -4 0.834078877104 G -5 0.856156976514 T -6 0.872351703473 W -7 0.874962202583 Q -8 0.873209857505 V -9 0.877564402097 Y -10 0.869879457406 A -11 0.841582874616 Q -12 0.770994014185 E -13 0.774633308902 N -14 0.808710759326 Y -15 0.898258139163 E -16 0.914244462332 E -17 0.910935446614 F -18 0.898097372732 L -19 0.886356189501 K -20 0.862561906135 A -21 0.840661488617 L -22 0.801496169856 A -23 0.80201165014 L -24 0.82241131305 P -25 0.871093156644 E -26 0.895986757361 D -27 0.901608312989 L -28 0.905704445301 I -29 0.891829475166 K -30 0.864831206813 M -31 0.824158470553 A -32 0.789865305155 R -33 0.769252549994 D -34 0.759989040407 I -35 0.780303237913 K -36 0.815412755191 P -37 0.865568477712 I -38 0.89331156733 V -39 0.898091923456 E -40 0.883082336259 I -41 0.860359259439 Q -42 0.839454527557 Q -43 0.824086058125 K -44 0.81084653909 G -45 0.804945681937 D -46 0.792403036981 D -47 0.807921850862 F -48 0.833054042244 V -49 0.880765328101 V -50 0.90194867123 T -51 0.901343409143 S -52 0.876704585426 K -53 0.825927471734 T -54 0.801826694794 P -55 0.796340712201 R -56 0.83164970182 Q -57 0.854267485845 T -58 0.874247196016 V -59 0.883837222377 T -60 0.892476986591 N -61 0.900745653843 S -62 0.889897414181 F -63 0.864642505662 T -64 0.823338447476 L -65 0.81513220802 G -66 0.830331982416 K -67 0.853164372954 E -68 0.86653753479 A -69 0.866120595378 D -70 0.880704327967 I -71 0.878378891128 T -72 0.878127645609 T -73 0.874595954377 M -79 0.884682499795 K -80 0.867493611713 C -81 0.839749961901 T -82 0.829386220719 V -83 0.823388599942 H -84 0.839649612483 L -85 0.831643157345 A -86 0.828495436882 N -87 0.810603656336 G -88 0.830268725819 K -89 0.847383599002 L -90 0.879405675955 V -91 0.881444458535 T -92 0.88490387911 K -97 0.903769101472 S -98 0.907361667611 H -99 0.912899104517 E -100 0.911712893869 Q -101 0.895215870293 E -102 0.860519996706 V -103 0.826398233359 K -104 0.822538816395 G -105 0.844240377284 N -106 0.877994477733 E -107 0.892836215937 M -108 0.889151418237 V -109 0.888467313941 E -110 0.890789827516 T -111 0.898280695598 I -112 0.88067617298 T -113 0.825372638047 F -114 0.789903392726 G -115 0.777871265715 G -116 0.82182306056 V -117 0.864269394464 T -118 0.901177437788 L -119 0.905746487846 I -120 0.905700944599 R -121 0.910518698389 R -122 0.910772075294 S -123 0.901099291105 K -124 0.861917019295 R -125 0.843853685588 V - -pH -7.00 diff --git a/train_model/shifts/15088.tab b/train_model/shifts/15088.tab deleted file mode 100644 index 1185d7c..0000000 --- a/train_model/shifts/15088.tab +++ /dev/null @@ -1,623 +0,0 @@ - -DATA SEQUENCE MSNTTWGLQR DITPRLGARL VQEGNQLHYL ADRASITGKF SDAECPKLDV -DATA SEQUENCE VFPHFISQIE SMLTTGELNP RHAQCVTLYH NGFTCEADTL GSCGYVYIAV -DATA SEQUENCE YPTQRLEHHH HHH -DATA SEQUENCE YPTQRLEHHH HHH - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 N HA 4.850 - 3 N CA 53.129 - 3 N CB 38.754 - 4 T HN 8.142 - 4 T HA 4.169 - 4 T CA 61.952 - 4 T CB 69.667 - 4 T N 116.100 - 5 T HN 7.898 - 5 T HA 4.277 - 5 T CA 60.629 - 5 T CB 69.867 - 5 T N 117.796 - 6 W HN 8.248 - 6 W HA 4.718 - 6 W CA 56.381 - 6 W CB 32.661 - 6 W N 123.584 - 7 G HN 8.590 - 7 G HA2 4.668 - 7 G HA3 3.904 - 7 G CA 44.861 - 7 G N 103.966 - 8 L HN 6.805 - 8 L HA 4.314 - 8 L CA 54.209 - 8 L CB 43.172 - 8 L N 119.119 - 9 Q HN 9.078 - 9 Q HA 4.215 - 9 Q CA 56.014 - 9 Q CB 27.277 - 9 Q N 124.351 - 10 R HN 6.912 - 10 R HA 4.646 - 10 R CA 52.227 - 10 R CB 34.895 - 10 R N 125.940 - 11 D HN 8.544 - 11 D HA 4.743 - 11 D CA 53.263 - 11 D CB 40.051 - 11 D N 121.026 - 12 I HN 6.828 - 12 I HA 4.000 - 12 I CA 60.452 - 12 I CB 41.367 - 12 I N 120.620 - 13 T HN 7.910 - 13 T HA 4.440 - 13 T CB 70.934 - 13 T N 118.106 - 14 P HA 4.994 - 14 P CA 62.187 - 14 P CB 34.031 - 15 R HN 8.312 - 15 R HA 5.594 - 15 R CA 54.903 - 15 R CB 34.031 - 15 R N 111.571 - 16 L HN 9.729 - 16 L HA 5.439 - 16 L CA 54.060 - 16 L CB 44.931 - 16 L N 125.998 - 17 G HN 9.504 - 17 G HA2 5.346 - 17 G HA3 4.211 - 17 G CA 44.169 - 17 G N 114.627 - 18 A HN 7.733 - 18 A HA 5.354 - 18 A CA 51.942 - 18 A CB 22.614 - 18 A N 119.712 - 19 R HN 8.363 - 19 R HA 4.742 - 19 R CA 55.325 - 19 R CB 32.381 - 19 R N 122.423 - 20 L HN 9.540 - 20 L HA 4.813 - 20 L CA 54.513 - 20 L CB 43.098 - 20 L N 130.686 - 21 V HN 8.352 - 21 V HA 4.456 - 21 V CA 62.227 - 21 V CB 34.386 - 21 V N 120.930 - 22 Q HN 8.319 - 22 Q HA 4.756 - 22 Q CA 55.228 - 22 Q CB 29.661 - 22 Q N 127.936 - 23 E HN 8.667 - 23 E HA 4.480 - 23 E CA 54.905 - 23 E CB 31.028 - 23 E N 129.097 - 24 G HN 8.949 - 24 G HA2 3.879 - 24 G HA3 3.543 - 24 G CA 47.055 - 24 G N 117.894 - 25 N HN 8.747 - 25 N HA 4.810 - 25 N CA 52.741 - 25 N CB 38.237 - 25 N N 124.981 - 26 Q HN 7.811 - 26 Q HA 4.608 - 26 Q CA 54.379 - 26 Q CB 31.987 - 26 Q CG 34.200 - 26 Q N 117.634 - 27 L HN 9.306 - 27 L HA 5.083 - 27 L CA 52.516 - 27 L CB 45.055 - 27 L N 121.896 - 28 H HN 8.998 - 28 H HA 4.970 - 28 H CA 53.871 - 28 H CB 31.294 - 28 H N 119.141 - 29 Y HN 8.811 - 29 Y HA 4.681 - 29 Y CA 56.718 - 29 Y CB 39.345 - 29 Y N 124.729 - 30 L HN 8.677 - 30 L HA 4.385 - 30 L CA 52.873 - 30 L CB 43.078 - 30 L N 131.620 - 31 A HN 8.503 - 31 A HA 3.716 - 31 A CA 54.478 - 31 A CB 17.986 - 31 A N 128.548 - 32 D HN 8.102 - 32 D HA 4.641 - 32 D CA 53.676 - 32 D CB 38.982 - 32 D N 111.569 - 33 R HN 7.346 - 33 R HA 2.798 - 33 R CA 51.667 - 33 R CB 28.836 - 33 R N 122.483 - 34 A HN 6.661 - 34 A HA 5.385 - 34 A CA 51.083 - 34 A CB 23.889 - 34 A N 120.854 - 35 S HN 9.494 - 35 S HA 5.072 - 35 S CA 57.848 - 35 S CB 66.670 - 35 S N 114.094 - 36 I HN 8.989 - 36 I HA 5.309 - 36 I CA 60.392 - 36 I CB 39.645 - 36 I N 125.993 - 37 T HN 9.107 - 37 T HA 4.588 - 37 T CA 62.473 - 37 T CB 69.829 - 37 T N 126.763 - 38 G HN 8.546 - 38 G HA2 3.556 - 38 G HA3 3.968 - 38 G CA 43.897 - 38 G N 113.541 - 39 K HN 8.131 - 39 K HA 4.621 - 39 K CA 54.972 - 39 K CB 35.056 - 39 K CG 24.233 - 39 K N 119.477 - 40 F HN 8.739 - 40 F HA 4.592 - 40 F CA 59.002 - 40 F CB 40.003 - 40 F N 125.875 - 41 S HN 9.825 - 41 S HA 4.594 - 41 S CA 57.793 - 41 S CB 64.980 - 41 S N 120.297 - 42 D HN 8.944 - 42 D HA 4.603 - 42 D CA 57.478 - 42 D CB 39.881 - 42 D N 121.339 - 43 A HN 8.071 - 43 A HA 4.364 - 43 A CA 53.655 - 43 A CB 19.126 - 43 A N 119.592 - 44 E HN 7.860 - 44 E HA 4.274 - 44 E CA 58.158 - 44 E CB 31.242 - 44 E N 117.391 - 45 C HN 8.212 - 45 C HA 4.120 - 45 C CA 65.672 - 45 C CB 24.766 - 45 C N 117.475 - 46 P HA 4.516 - 46 P CA 64.985 - 46 P CB 30.749 - 47 K HN 6.825 - 47 K HA 4.142 - 47 K CA 58.307 - 47 K CB 32.713 - 47 K CG 25.510 - 47 K N 116.096 - 48 L HN 7.980 - 48 L HA 3.362 - 48 L CA 57.496 - 48 L CB 40.935 - 48 L N 122.611 - 49 D HN 7.219 - 49 D HA 4.331 - 49 D CA 56.683 - 49 D CB 40.560 - 49 D N 115.153 - 50 V HN 7.057 - 50 V HA 4.031 - 50 V CA 64.089 - 50 V CB 32.679 - 50 V N 115.474 - 51 V HN 8.071 - 51 V HA 3.915 - 51 V CA 64.060 - 51 V CB 31.540 - 51 V N 116.526 - 52 F HN 8.203 - 52 F HA 4.492 - 52 F CA 63.448 - 52 F CB 36.673 - 52 F N 121.336 - 53 P HA 4.040 - 53 P CA 65.508 - 53 P CB 30.463 - 54 H HN 6.741 - 54 H HA 4.151 - 54 H CA 59.510 - 54 H CB 28.888 - 54 H N 116.851 - 55 F HN 7.902 - 55 F HA 4.340 - 55 F CA 59.881 - 55 F CB 37.620 - 55 F N 118.222 - 56 I HN 7.812 - 56 I HA 3.286 - 56 I CA 64.856 - 56 I CB 35.815 - 56 I N 117.686 - 57 S HN 7.660 - 57 S HA 4.340 - 57 S CA 61.352 - 57 S CB 62.472 - 57 S N 113.709 - 58 Q HN 7.830 - 58 Q HA 4.044 - 58 Q CA 58.642 - 58 Q CB 28.912 - 58 Q N 121.550 - 59 I HN 8.482 - 59 I HA 3.544 - 59 I CA 65.506 - 59 I CB 37.311 - 59 I N 121.796 - 60 E HN 8.450 - 60 E HA 3.815 - 60 E CA 60.306 - 60 E CB 29.543 - 60 E N 119.765 - 61 S HN 7.815 - 61 S HA 4.336 - 61 S CA 61.792 - 61 S N 114.979 - 62 M HN 7.878 - 62 M HA 4.500 - 62 M CA 58.744 - 62 M CB 33.736 - 62 M N 120.947 - 63 L HN 8.179 - 63 L HA 4.443 - 63 L CA 57.330 - 63 L CB 41.281 - 63 L N 121.156 - 64 T HN 7.913 - 64 T HA 4.090 - 64 T CA 66.043 - 64 T CB 68.615 - 64 T N 116.077 - 65 T HN 8.138 - 65 T HA 4.334 - 65 T CA 62.800 - 65 T CB 69.563 - 65 T N 110.012 - 66 G HN 7.529 - 66 G HA2 4.300 - 66 G HA3 3.771 - 66 G CA 45.239 - 66 G N 108.759 - 67 E HN 8.480 - 67 E HA 4.030 - 67 E CA 59.423 - 67 E CB 30.452 - 67 E CG 37.153 - 67 E N 123.262 - 68 L HN 7.137 - 68 L HA 4.655 - 68 L CA 53.365 - 68 L CB 45.787 - 68 L N 115.782 - 69 N HN 9.102 - 69 N HA 5.235 - 69 N CA 49.757 - 69 N CB 41.723 - 69 N N 121.546 - 70 P HA 4.589 - 70 P CA 64.954 - 70 P CB 34.223 - 71 R HN 7.981 - 71 R HA 4.335 - 71 R CA 55.729 - 71 R CB 30.955 - 71 R CG 30.955 - 71 R N 109.539 - 72 H HN 7.702 - 72 H HA 4.890 - 72 H CA 54.179 - 72 H CB 32.677 - 72 H N 118.028 - 73 A HN 8.586 - 73 A HA 4.240 - 73 A CA 52.836 - 73 A CB 18.109 - 73 A N 127.706 - 74 Q HN 9.530 - 74 Q HA 4.199 - 74 Q CA 57.473 - 74 Q CB 29.706 - 74 Q N 125.174 - 75 C HN 8.611 - 75 C HA 5.285 - 75 C CA 57.775 - 75 C CB 27.803 - 75 C N 127.825 - 76 V HN 9.430 - 76 V HA 4.782 - 76 V CA 60.080 - 76 V CB 34.356 - 76 V N 127.195 - 77 T HN 8.203 - 77 T HA 5.000 - 77 T CA 62.033 - 77 T CB 69.971 - 77 T N 117.773 - 78 L HN 9.220 - 78 L HA 4.707 - 78 L CA 53.077 - 78 L CB 45.433 - 78 L N 127.846 - 79 Y HN 8.739 - 79 Y HA 5.790 - 79 Y CA 56.373 - 79 Y CB 41.806 - 79 Y N 117.451 - 80 H HN 9.324 - 80 H HA 4.655 - 80 H CA 58.191 - 80 H CB 33.304 - 80 H N 121.592 - 81 N HN 8.619 - 81 N HA 4.201 - 81 N CA 53.318 - 81 N CB 37.794 - 81 N N 125.264 - 82 G HN 8.336 - 82 G HA2 4.096 - 82 G HA3 3.595 - 82 G CA 45.542 - 82 G N 102.719 - 83 F HN 8.498 - 83 F HA 5.159 - 83 F CA 57.654 - 83 F CB 42.741 - 83 F N 120.461 - 84 T HN 9.387 - 84 T HA 4.881 - 84 T CA 60.733 - 84 T CB 71.673 - 84 T N 118.901 - 85 C HN 8.691 - 85 C HA 5.120 - 85 C CA 55.004 - 85 C CB 27.257 - 85 C N 124.244 - 86 E HN 9.051 - 86 E HA 5.414 - 86 E CA 54.834 - 86 E CB 34.447 - 86 E N 128.372 - 87 A HN 8.758 - 87 A HA 5.630 - 87 A CA 49.988 - 87 A N 122.903 - 88 D HN 8.849 - 88 D HA 5.256 - 88 D CA 53.709 - 88 D CB 47.391 - 88 D N 119.653 - 89 T HN 9.780 - 89 T HA 5.050 - 89 T CA 63.631 - 89 T CB 69.679 - 89 T N 120.857 - 90 L HN 10.670 - 90 L HA 3.729 - 90 L CA 56.030 - 90 L CB 39.063 - 90 L CG 26.740 - 90 L N 121.028 - 91 G HN 8.606 - 91 G HA2 3.500 - 91 G HA3 3.680 - 91 G CA 46.709 - 91 G N 107.743 - 92 S HN 8.126 - 92 S HA 4.188 - 92 S CA 60.189 - 92 S CB 65.571 - 92 S N 112.753 - 93 C HN 9.001 - 93 C HA 3.727 - 93 C CA 60.363 - 93 C CB 25.586 - 93 C N 119.159 - 94 G HN 8.795 - 94 G HA2 4.063 - 94 G HA3 3.503 - 94 G CA 46.560 - 94 G N 105.924 - 95 Y HN 8.144 - 95 Y HA 5.853 - 95 Y CA 55.228 - 95 Y CB 41.913 - 95 Y N 118.757 - 96 V HN 8.280 - 96 V HA 4.192 - 96 V CA 63.003 - 96 V CB 35.086 - 96 V N 117.579 - 97 Y HN 9.171 - 97 Y HA 5.097 - 97 Y CA 57.456 - 97 Y CB 39.744 - 97 Y N 129.228 - 98 I HN 8.739 - 98 I HA 6.208 - 98 I CA 58.288 - 98 I CB 43.438 - 98 I N 112.588 - 99 A HN 8.867 - 99 A HA 5.617 - 99 A CA 52.167 - 99 A CB 22.211 - 99 A N 124.370 - 100 V HN 9.706 - 100 V HA 5.348 - 100 V CA 60.487 - 100 V CB 34.576 - 100 V N 122.354 - 101 Y HN 8.833 - 101 Y HA 5.639 - 101 Y CA 54.528 - 101 Y CB 38.007 - 101 Y N 123.413 - 102 P HA 4.308 - 102 P CA 62.386 - 102 P CB 31.735 - 103 T HN 8.740 - 103 T HA 4.093 - 103 T CA 64.857 - 103 T CB 69.005 - 103 T N 122.463 - 104 Q HN 8.672 - 104 Q HA 4.419 - 104 Q CA 55.399 - 104 Q CB 29.687 - 104 Q N 123.452 - 105 R HN 8.407 - 105 R HA 4.438 - 105 R CA 55.535 - 105 R CB 32.381 - 105 R N 122.473 - -S2 -3 0.535767299429 N -4 0.574521106203 T -5 0.665334106913 T -6 0.740371946951 W -7 0.778253265281 G -8 0.795960534503 L -9 0.79919772961 Q -10 0.820827969544 R -11 0.75320038153 D -12 0.759097637054 I -13 0.775566014472 T -14 0.876057719077 P -15 0.915312113769 R -16 0.924214421312 L -17 0.914742903415 G -18 0.89710710637 A -19 0.860450009954 R -20 0.830613447302 L -21 0.796781860586 V -22 0.799604453681 Q -23 0.799844971709 E -24 0.819907373924 G -25 0.834461253331 N -26 0.8592264035 Q -27 0.869935589942 L -28 0.850914824951 H -29 0.835866401158 Y -30 0.825814314571 L -31 0.856947433062 A -32 0.888062866145 D -33 0.926288169052 R -34 0.927337951532 A -35 0.907550272691 S -36 0.874875192595 I -37 0.836173249088 T -38 0.799996728555 G -39 0.77327960339 K -40 0.777270014382 F -41 0.793488994976 S -42 0.816155754435 D -43 0.844499915543 A -44 0.876059919968 E -45 0.907430211347 C -46 0.893550425161 P -47 0.891502309767 K -48 0.885452275136 L -49 0.886079678816 D -50 0.880419005445 V -51 0.879561811177 V -52 0.896797497721 F -53 0.892412352799 P -54 0.899241360038 H -55 0.892687461657 F -56 0.900409255094 I -57 0.8894356752 S -58 0.892152051566 Q -59 0.895480916829 I -60 0.895185069658 E -61 0.861437184682 S -62 0.84431282121 M -63 0.825542074514 L -64 0.824029037119 T -65 0.802526661063 T -66 0.813277591501 G -67 0.838886406862 E -68 0.867773205584 L -69 0.858063916885 N -70 0.829767628324 P -71 0.775102295807 R -72 0.740470271731 H -73 0.735580815999 A -74 0.788791993519 Q -75 0.844551754241 C -76 0.881380719721 V -77 0.887586641314 T -78 0.897073717794 L -79 0.898123041184 Y -80 0.862735434341 H -81 0.811837308133 N -82 0.784676295237 G -83 0.807327337672 F -84 0.859409539679 T -85 0.908152418057 C -86 0.926215488513 E -87 0.929736103608 A -88 0.914306490015 D -89 0.895877762834 T -90 0.86949591984 L -91 0.855753641571 G -92 0.848466878725 S -93 0.865792893974 C -94 0.874741825624 G -95 0.889715156469 Y -96 0.899641144884 V -97 0.922589729672 Y -98 0.942699293284 I -99 0.943347869976 A -100 0.93032810795 V -101 0.906147650121 Y -102 0.865683837316 P -103 0.82360532827 T -104 0.709860941745 Q -105 0.666533110994 R - -pH -6.50 diff --git a/train_model/shifts/15092.tab b/train_model/shifts/15092.tab deleted file mode 100644 index 48d4482..0000000 --- a/train_model/shifts/15092.tab +++ /dev/null @@ -1,842 +0,0 @@ -REMARK 18 Q HN 8.430 60.717 37.015 -REMARK 18 Q HA 4.034 60.717 37.015 -REMARK 18 Q CA 59.252 60.717 37.015 -REMARK 18 Q CB 28.211 60.717 37.015 -REMARK 18 Q CG 34.069 60.717 37.015 -REMARK 18 Q N 119.732 60.717 37.015 -REMARK 19 R HN 8.013 63.523 37.015 -REMARK 19 R HA 4.176 63.523 37.015 -REMARK 19 R CA 58.908 63.523 37.015 -REMARK 19 R CB 29.702 63.523 37.015 -REMARK 19 R CG 27.451 63.523 37.015 -REMARK 19 R N 118.753 63.523 37.015 -REMARK 20 L HN 8.087 65.373 37.015 -REMARK 20 L HA 4.063 65.373 37.015 -REMARK 20 L CA 57.488 65.373 37.015 -REMARK 20 L CB 42.271 65.373 37.015 -REMARK 20 L CG 27.058 65.373 37.015 -REMARK 20 L N 121.432 65.373 37.015 -REMARK 21 L HN 7.713 71.747 37.015 -REMARK 21 L HA 4.298 71.747 37.015 -REMARK 21 L CA 56.598 71.747 37.015 -REMARK 21 L CB 41.746 71.747 37.015 -REMARK 21 L CG 27.304 71.747 37.015 -REMARK 21 L N 116.543 71.747 37.015 -REMARK 22 A HN 7.845 72.410 37.015 -REMARK 22 A HA 4.329 72.410 37.015 -REMARK 22 A CA 53.840 72.410 37.015 -REMARK 22 A CB 19.771 72.410 37.015 -REMARK 22 A N 120.049 72.410 37.015 -REMARK 23 E HN 8.008 69.723 37.015 -REMARK 23 E CA 53.056 69.723 37.015 -REMARK 23 E CB 30.344 69.723 37.015 -REMARK 23 E N 118.153 69.723 37.015 -REMARK 24 P HA 4.731 63.430 37.015 -REMARK 24 P CA 63.018 63.430 37.015 -REMARK 24 P CB 32.651 63.430 37.015 -REMARK 24 P CG 27.275 63.430 37.015 -REMARK 97 K HN 7.880 64.780 37.015 -REMARK 97 K HA 4.580 64.780 37.015 -REMARK 97 K CA 56.151 64.780 37.015 -REMARK 97 K CB 32.856 64.780 37.015 -REMARK 97 K CG 24.718 64.780 37.015 -REMARK 97 K N 122.880 64.780 37.015 -REMARK 98 D HN 8.806 69.947 37.015 -REMARK 98 D HA 4.623 69.947 37.015 -REMARK 98 D CA 55.939 69.947 37.015 -REMARK 98 D CB 40.585 69.947 37.015 -REMARK 98 D N 120.541 69.947 37.015 -REMARK 99 K HN 7.761 64.590 37.015 -REMARK 99 K HA 4.554 64.590 37.015 -REMARK 99 K CA 54.582 64.590 37.015 -REMARK 99 K CB 31.817 64.590 37.015 -REMARK 99 K CG 25.052 64.590 37.015 -REMARK 99 K N 115.413 64.590 37.015 -REMARK 100 W HN 7.344 60.603 37.015 -REMARK 100 W HA 3.698 60.603 37.015 -REMARK 100 W CA 59.265 60.603 37.015 -REMARK 100 W CB 29.924 60.603 37.015 -REMARK 100 W N 120.769 60.603 37.015 -REMARK 101 S HN 5.463 65.657 37.015 -REMARK 101 S CA 54.550 65.657 37.015 -REMARK 101 S CB 64.991 65.657 37.015 -REMARK 101 S N 120.703 65.657 37.015 -REMARK 102 P HA 4.416 67.180 37.015 -REMARK 102 P CA 63.852 67.180 37.015 -REMARK 102 P CB 31.688 67.180 37.015 -REMARK 102 P CG 27.193 67.180 37.015 -REMARK 103 A HN 7.348 65.647 37.015 -REMARK 103 A HA 4.128 65.647 37.015 -REMARK 103 A CA 52.891 65.647 37.015 -REMARK 103 A CB 18.895 65.647 37.015 -REMARK 103 A N 119.128 65.647 37.015 -REMARK 104 L HN 7.389 63.427 37.015 -REMARK 104 L HA 4.141 63.427 37.015 -REMARK 104 L CA 54.135 63.427 37.015 -REMARK 104 L CB 41.499 63.427 37.015 -REMARK 104 L N 119.227 63.427 37.015 -REMARK 127 A HN 7.627 59.677 37.015 -REMARK 127 A HA 4.515 59.677 37.015 -REMARK 127 A CA 51.996 59.677 37.015 -REMARK 127 A CB 18.791 59.677 37.015 -REMARK 127 A N 123.266 59.677 37.015 - -DATA SEQUENCE GPLGSMAGLP RRIIKETQRL LAEPVPGIKA EPDESNARYF HVVIAGPQDS -DATA SEQUENCE PFEGGTFKLE LFLPEEYPMA APKVRFMTKI YHPNVDKLGR ICLDILKDKW -DATA SEQUENCE SPALQIRTVL LSIQALLSAP NPDDPLANDV AEQWKTNEAQ AIETARAWTR -DATA SEQUENCE LYAMNNI - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 12 R HA 4.231 - 12 R CA 58.921 - 12 R CB 30.370 - 13 I HN 7.311 - 13 I HA 3.735 - 13 I CA 65.833 - 13 I CB 38.132 - 13 I N 115.657 - 14 I HN 7.674 - 14 I HA 3.769 - 14 I CA 65.315 - 14 I CB 37.958 - 14 I N 124.247 - 15 K HN 8.582 - 15 K HA 4.171 - 15 K CA 59.286 - 15 K CB 31.932 - 15 K CG 24.856 - 15 K N 119.218 - 16 E HN 8.487 - 16 E HA 4.123 - 16 E CA 61.389 - 16 E CB 31.595 - 16 E CG 38.573 - 16 E N 118.129 - 17 T HN 8.329 - 17 T HA 3.836 - 17 T CA 68.253 - 17 T CB 68.244 - 17 T N 115.958 - 25 V HN 9.382 - 25 V HA 4.256 - 25 V CA 60.130 - 25 V CB 33.126 - 25 V N 125.714 - 26 P CA 64.234 - 26 P CB 31.555 - 26 P CG 27.821 - 27 G HN 8.563 - 27 G HA2 3.757 - 27 G HA3 4.269 - 27 G CA 45.596 - 27 G N 111.961 - 28 I HN 8.258 - 28 I HA 5.020 - 28 I CA 57.462 - 28 I CB 40.491 - 28 I N 120.216 - 29 K HN 9.033 - 29 K HA 4.797 - 29 K CA 55.112 - 29 K CB 34.707 - 29 K CG 24.858 - 29 K N 129.460 - 30 A HN 8.375 - 30 A HA 5.344 - 30 A CA 51.192 - 30 A CB 21.522 - 30 A N 127.121 - 31 E HN 8.483 - 31 E CA 52.778 - 31 E CB 32.746 - 31 E N 120.623 - 32 P HA 4.130 - 32 P CA 61.500 - 32 P CB 31.286 - 32 P CG 26.834 - 33 D HN 8.722 - 33 D HA 4.454 - 33 D CA 54.625 - 33 D CB 43.598 - 33 D N 123.956 - 34 E HN 8.700 - 34 E HA 4.011 - 34 E CA 58.749 - 34 E CB 29.951 - 34 E CG 36.192 - 34 E N 124.503 - 35 S HN 8.603 - 35 S HA 4.595 - 35 S CA 59.178 - 35 S CB 64.167 - 35 S N 113.782 - 36 N HN 7.935 - 36 N HA 4.722 - 36 N CA 52.857 - 36 N CB 38.733 - 36 N N 119.808 - 37 A HN 8.475 - 37 A HA 4.171 - 37 A CA 53.801 - 37 A CB 19.105 - 37 A N 126.129 - 38 R HN 7.659 - 38 R CA 57.237 - 38 R CB 30.149 - 38 R N 111.202 - 39 Y HN 8.061 - 39 Y HA 5.239 - 39 Y CA 56.630 - 39 Y CB 40.657 - 39 Y N 119.002 - 40 F HN 9.548 - 40 F HA 4.834 - 40 F CA 55.984 - 40 F CB 41.934 - 40 F N 120.698 - 41 H HN 8.785 - 41 H HA 4.930 - 41 H CA 55.529 - 41 H CB 31.054 - 41 H N 122.140 - 42 V HN 8.403 - 42 V HA 5.316 - 42 V CA 60.092 - 42 V CB 34.319 - 42 V N 126.452 - 43 V HN 9.291 - 43 V HA 5.048 - 43 V CA 61.202 - 43 V CB 34.771 - 43 V N 127.641 - 44 I HN 9.461 - 44 I HA 4.813 - 44 I CA 60.279 - 44 I CB 41.457 - 44 I N 126.838 - 45 A HN 8.477 - 45 A HA 4.905 - 45 A CA 51.512 - 45 A CB 19.097 - 45 A N 130.162 - 46 G HN 9.259 - 46 G CA 44.338 - 46 G N 110.540 - 48 Q HA 4.073 - 48 Q CA 57.561 - 48 Q CB 28.978 - 48 Q CG 33.828 - 49 D HN 9.363 - 49 D HA 4.435 - 49 D CA 56.453 - 49 D CB 39.316 - 49 D N 119.789 - 50 S HN 7.902 - 50 S CA 57.458 - 50 S CB 65.604 - 50 S N 115.403 - 51 P HA 4.317 - 51 P CA 63.539 - 51 P CB 31.829 - 51 P CG 27.729 - 52 F HN 7.279 - 52 F HA 5.393 - 52 F CA 55.362 - 52 F CB 39.391 - 52 F N 115.172 - 53 E HN 7.400 - 53 E HA 3.701 - 53 E CA 58.387 - 53 E CB 30.056 - 53 E CG 35.884 - 53 E N 123.161 - 54 G HN 9.262 - 54 G HA2 4.433 - 54 G HA3 3.762 - 54 G CA 44.818 - 54 G N 116.011 - 55 G HN 8.429 - 55 G HA2 3.492 - 55 G HA3 4.487 - 55 G CA 44.677 - 55 G N 106.661 - 56 T HN 9.181 - 56 T HA 4.560 - 56 T CA 61.901 - 56 T CB 70.216 - 56 T N 118.778 - 57 F HN 8.731 - 57 F HA 4.625 - 57 F CA 57.150 - 57 F CB 41.097 - 57 F N 123.155 - 58 K HN 9.281 - 58 K HA 5.125 - 58 K CA 55.691 - 58 K CB 33.844 - 58 K CG 25.819 - 58 K N 123.131 - 59 L HN 9.513 - 59 L HA 5.065 - 59 L CA 54.870 - 59 L CB 45.799 - 59 L CG 28.220 - 59 L N 124.389 - 60 E HN 8.782 - 60 E HA 4.973 - 60 E CA 54.724 - 60 E CB 33.654 - 60 E CG 37.534 - 60 E N 121.881 - 61 L HN 8.309 - 61 L HA 5.249 - 61 L CA 53.956 - 61 L CB 45.590 - 61 L N 127.697 - 62 F HN 9.380 - 62 F HA 5.546 - 62 F CA 54.913 - 62 F CB 42.924 - 62 F N 126.516 - 63 L HN 8.370 - 63 L HA 4.330 - 63 L CA 50.058 - 63 L CB 41.397 - 63 L CG 25.518 - 63 L N 126.943 - 65 E HA 3.740 - 65 E CA 60.281 - 65 E CB 29.217 - 65 E CG 36.681 - 66 E HN 8.749 - 66 E HA 4.323 - 66 E CA 57.049 - 66 E CB 29.369 - 66 E CG 37.053 - 66 E N 114.321 - 67 Y HN 8.285 - 67 Y CA 58.335 - 67 Y CB 39.583 - 67 Y N 124.915 - 68 P HA 3.723 - 68 P CA 64.124 - 68 P CB 33.232 - 69 M HN 9.037 - 69 M HA 4.487 - 69 M CA 57.163 - 69 M CB 30.614 - 69 M CG 33.004 - 69 M N 125.492 - 70 A HN 6.785 - 70 A HA 4.319 - 70 A CA 49.697 - 70 A CB 22.451 - 70 A N 120.004 - 71 A HN 7.258 - 71 A CA 49.341 - 71 A CB 18.218 - 71 A N 119.799 - 72 P HA 4.283 - 72 P CA 61.984 - 72 P CB 31.715 - 72 P CG 27.020 - 73 K HN 8.758 - 73 K HA 4.634 - 73 K CA 54.582 - 73 K CB 33.176 - 73 K N 120.538 - 74 V HN 8.652 - 74 V HA 5.314 - 74 V CA 59.589 - 74 V CB 34.749 - 74 V N 122.625 - 75 R HN 8.446 - 75 R HA 4.975 - 75 R CA 54.643 - 75 R CB 33.771 - 75 R N 122.296 - 76 F HN 10.198 - 76 F HA 4.554 - 76 F CA 59.987 - 76 F CB 40.227 - 76 F N 124.214 - 77 M HN 9.446 - 77 M HA 4.689 - 77 M CA 54.880 - 77 M CB 32.862 - 77 M N 121.098 - 78 T HN 7.478 - 78 T HA 4.497 - 78 T CA 62.674 - 78 T CB 71.888 - 78 T N 118.999 - 79 K HN 8.600 - 79 K HA 4.118 - 79 K CA 58.270 - 79 K CB 33.133 - 79 K CG 22.741 - 79 K N 128.507 - 80 I HN 8.111 - 80 I HA 4.818 - 80 I CA 60.380 - 80 I CB 40.925 - 80 I N 119.975 - 81 Y HN 8.808 - 81 Y HA 3.981 - 81 Y CA 57.708 - 81 Y CB 37.050 - 81 Y N 133.391 - 82 H HN 7.906 - 82 H CA 54.248 - 82 H CB 35.565 - 82 H N 123.017 - 83 P HA 4.031 - 83 P CA 64.282 - 83 P CB 32.100 - 83 P CG 26.492 - 84 N HN 10.901 - 84 N HA 4.872 - 84 N CA 53.515 - 84 N CB 40.723 - 84 N N 118.003 - 85 V HN 7.346 - 85 V HA 4.984 - 85 V CA 60.845 - 85 V CB 34.779 - 85 V N 120.026 - 86 D HN 8.455 - 86 D HA 4.841 - 86 D CA 52.542 - 86 D CB 41.791 - 86 D N 125.993 - 87 K HN 8.248 - 87 K HA 4.396 - 87 K CA 58.525 - 87 K CB 32.229 - 87 K CG 24.919 - 87 K N 115.345 - 88 L HN 8.144 - 88 L HA 4.585 - 88 L CA 54.373 - 88 L CB 42.045 - 88 L CG 27.364 - 88 L N 120.852 - 89 G HN 8.355 - 89 G HA2 3.737 - 89 G HA3 4.795 - 89 G CA 46.020 - 89 G N 109.471 - 90 R HN 8.574 - 90 R CA 56.955 - 90 R CB 29.910 - 90 R N 121.259 - 91 I HA 4.674 - 91 I CA 60.269 - 91 I CB 40.905 - 92 C HN 8.789 - 92 C HA 4.528 - 92 C CA 57.669 - 92 C CB 26.604 - 92 C N 128.230 - 93 L HN 7.270 - 93 L HA 4.709 - 93 L CA 53.632 - 93 L CB 46.336 - 93 L N 125.941 - 94 D HN 9.305 - 94 D HA 4.343 - 94 D CA 58.116 - 94 D CB 39.040 - 94 D N 129.256 - 95 I HN 8.389 - 95 I HA 3.826 - 95 I CA 64.103 - 95 I CB 38.173 - 95 I N 116.455 - 96 L HN 7.267 - 96 L HA 4.607 - 96 L CA 53.889 - 96 L CB 41.310 - 96 L CG 27.155 - 96 L N 113.358 - 105 Q HN 7.132 - 105 Q HA 5.040 - 105 Q CA 53.819 - 105 Q CB 32.475 - 105 Q CG 34.230 - 105 Q N 111.173 - 106 I HN 9.982 - 106 I HA 3.341 - 106 I CA 66.741 - 106 I CB 37.557 - 106 I N 123.917 - 107 R HN 9.261 - 107 R CA 60.468 - 107 R CB 30.418 - 107 R CG 27.481 - 107 R N 117.755 - 108 T HN 7.121 - 108 T HA 3.924 - 108 T CA 66.108 - 108 T CB 68.914 - 108 T N 113.087 - 109 V HN 7.806 - 109 V HA 3.472 - 109 V CA 67.020 - 109 V CB 31.431 - 109 V N 122.756 - 110 L HN 8.136 - 110 L CA 58.268 - 110 L CB 40.618 - 110 L CG 25.821 - 110 L N 117.737 - 111 L HN 8.278 - 111 L HA 3.993 - 111 L CA 58.190 - 111 L CB 42.324 - 111 L CG 27.466 - 111 L N 118.485 - 112 S HN 8.090 - 112 S HA 4.356 - 112 S CA 62.733 - 112 S CB 63.100 - 112 S N 116.432 - 113 I HN 8.099 - 113 I HA 3.513 - 113 I CA 65.545 - 113 I CB 37.723 - 113 I N 123.436 - 114 Q HN 8.033 - 114 Q HA 3.725 - 114 Q CA 60.395 - 114 Q CB 30.396 - 114 Q CG 34.316 - 114 Q N 119.793 - 115 A HN 8.177 - 115 A HA 4.223 - 115 A CA 54.879 - 115 A CB 17.965 - 115 A N 120.422 - 116 L HN 7.665 - 116 L HA 4.168 - 116 L CA 56.397 - 116 L CB 42.573 - 116 L N 120.176 - 117 L HN 7.681 - 117 L HA 3.920 - 117 L CA 58.048 - 117 L CB 41.246 - 117 L CG 27.170 - 117 L N 119.327 - 118 S HN 7.286 - 118 S HA 4.461 - 118 S CA 60.774 - 118 S CB 63.884 - 118 S N 110.474 - 119 A HN 7.853 - 119 A HA 4.864 - 119 A CA 49.980 - 119 A CB 19.123 - 119 A N 124.118 - 120 P HA 4.183 - 120 P CA 62.855 - 120 P CB 31.819 - 120 P CG 27.071 - 121 N HN 8.739 - 121 N CA 49.616 - 121 N CB 39.170 - 121 N N 116.791 - 122 P HA 4.045 - 122 P CA 63.494 - 122 P CB 32.322 - 122 P CG 26.938 - 123 D HN 7.620 - 123 D HA 4.593 - 123 D CA 54.849 - 123 D CB 40.946 - 123 D N 116.956 - 124 D HN 7.123 - 124 D CA 52.409 - 124 D CB 41.984 - 124 D N 120.786 - 125 P HA 4.220 - 125 P CA 63.917 - 125 P CB 32.755 - 125 P CG 26.840 - 126 L HN 8.324 - 126 L HA 4.499 - 126 L CA 54.611 - 126 L CB 42.935 - 126 L CG 27.200 - 126 L N 119.014 - 129 D HA 4.419 - 129 D CA 56.895 - 129 D CB 39.536 - 130 V HN 7.805 - 130 V HA 3.651 - 130 V CA 65.366 - 130 V CB 31.678 - 130 V N 122.141 - 131 A HN 8.248 - 131 A HA 3.892 - 131 A CA 55.885 - 131 A CB 18.922 - 131 A N 122.067 - 132 E HN 8.033 - 132 E HA 4.095 - 132 E CA 59.651 - 132 E CB 29.251 - 132 E CG 35.864 - 132 E N 116.620 - 133 Q HN 7.771 - 133 Q CA 58.717 - 133 Q CB 28.388 - 133 Q CG 33.782 - 133 Q N 120.359 - 134 W HN 8.467 - 134 W CA 61.386 - 134 W CB 28.668 - 134 W N 120.666 - 135 K HN 7.927 - 135 K HA 4.260 - 135 K CA 58.332 - 135 K CB 33.155 - 135 K CG 24.904 - 135 K N 112.864 - 136 T HN 8.060 - 136 T HA 4.283 - 136 T CA 64.058 - 136 T CB 70.298 - 136 T N 111.342 - 137 N HN 8.457 - 137 N HA 4.823 - 137 N CA 52.081 - 137 N CB 38.092 - 137 N N 122.784 - 138 E HN 8.515 - 138 E HA 3.606 - 138 E CA 60.430 - 138 E CB 30.416 - 138 E CG 36.385 - 138 E N 125.808 - 139 A HN 8.367 - 139 A HA 3.949 - 139 A CA 51.442 - 139 A CB 17.888 - 139 A N 118.296 - 140 Q HN 7.319 - 140 Q HA 3.989 - 140 Q CA 57.714 - 140 Q CB 28.942 - 140 Q CG 34.170 - 140 Q N 117.570 - 141 A HN 7.996 - 141 A HA 3.922 - 141 A CA 55.036 - 141 A CB 17.145 - 141 A N 125.561 - 142 I HN 8.146 - 142 I HA 3.188 - 142 I CA 65.271 - 142 I CB 37.666 - 142 I N 117.529 - 143 E HN 7.475 - 143 E HA 3.987 - 143 E CA 59.395 - 143 E CB 28.966 - 143 E CG 35.867 - 143 E N 119.175 - 144 T HN 8.286 - 144 T HA 3.807 - 144 T CA 66.666 - 144 T CB 68.277 - 144 T N 120.212 - 145 A HN 8.665 - 145 A HA 4.344 - 145 A CA 55.904 - 145 A CB 18.657 - 145 A N 125.032 - 146 R HN 8.696 - 146 R HA 4.377 - 146 R CA 59.776 - 146 R CB 30.396 - 146 R CG 27.674 - 146 R N 121.727 - 147 A HN 8.391 - 147 A HA 4.221 - 147 A CA 55.559 - 147 A CB 17.661 - 147 A N 125.015 - 148 W HN 9.742 - 148 W CA 61.052 - 148 W CB 29.117 - 148 W N 119.388 - 149 T HA 4.341 - 149 T CA 68.225 - 149 T CB 68.183 - 150 R HN 7.615 - 150 R HA 4.262 - 150 R CA 58.923 - 150 R CB 30.060 - 150 R CG 27.524 - 150 R N 120.138 - 151 L HN 7.998 - 151 L HA 3.929 - 151 L CA 57.215 - 151 L CB 42.797 - 151 L CG 26.585 - 151 L N 117.074 - 152 Y HN 8.060 - 152 Y HA 5.087 - 152 Y CA 57.597 - 152 Y CB 40.668 - 152 Y N 112.407 - 153 A HN 8.070 - 153 A HA 4.907 - 153 A CA 51.119 - 153 A CB 21.731 - 153 A N 121.815 - 154 M HN 7.647 - 154 M CB 34.307 - 154 M N 116.776 - 156 N HA 4.710 - 156 N CA 53.511 - 156 N CB 38.596 - 157 I HN 7.577 - 157 I HA 4.097 - 157 I CA 62.751 - 157 I CB 39.413 - 157 I N 124.463 - -S2 -12 0.895392401545 R -13 0.897200655473 I -14 0.899908101605 I -15 0.908477316417 K -16 0.921363171097 E -17 0.935566241674 T -25 0.727501046955 V -26 0.757326703304 P -27 0.800837678261 G -28 0.866881575178 I -29 0.882615016171 K -30 0.888565333821 A -31 0.874505158454 E -32 0.867617988451 P -33 0.848983744892 D -34 0.795994111317 E -35 0.655118920411 S -36 0.62554097137 N -37 0.651850045341 A -38 0.794952528776 R -39 0.84991441785 Y -40 0.870457614103 F -41 0.88072063007 H -42 0.905832583976 V -43 0.904906628522 V -44 0.884216166142 I -45 0.849994534634 A -46 0.826424908657 G -48 0.826074863092 Q -49 0.807788854006 D -50 0.794263146923 S -51 0.807393803666 P -52 0.848192477819 F -53 0.855948465741 E -54 0.831034237437 G -55 0.781073732521 G -56 0.769095176893 T -57 0.783494930607 F -58 0.833846619743 K -59 0.871731877434 L -60 0.900114725156 E -61 0.91123242687 L -62 0.915976525844 F -63 0.910139483388 L -65 0.88789102452 E -66 0.857176998891 E -67 0.837245193724 Y -68 0.830868795633 P -69 0.83874890733 M -70 0.835924977515 A -71 0.815509066246 A -72 0.829439443778 P -73 0.855922304641 K -74 0.896679252486 V -75 0.876033064977 R -76 0.830279719332 F -77 0.785980040667 M -78 0.782124099042 T -79 0.801987581926 K -80 0.835482353334 I -81 0.844219592068 Y -82 0.834354820981 H -83 0.828792886761 P -84 0.824547682744 N -85 0.835711585764 V -86 0.802419531981 D -87 0.793773016482 K -88 0.771299103674 L -89 0.789257580796 G -90 0.781302322937 R -91 0.799719878922 I -92 0.824307477859 C -93 0.867369978896 L -94 0.896011340674 D -95 0.897311777772 I -96 0.895174997884 L -105 0.942132579201 Q -106 0.941214736287 I -107 0.93550417756 R -108 0.927439617026 T -109 0.91760132105 V -110 0.90374233759 L -111 0.893119027412 L -112 0.893580483796 S -113 0.899847844483 I -114 0.889587180979 Q -115 0.858750619187 A -116 0.83420154329 L -117 0.831331749461 L -118 0.819622369708 S -119 0.798683485033 A -120 0.764635344109 P -121 0.768151028247 N -122 0.778255430311 P -123 0.788161346103 D -124 0.754895921537 D -125 0.734652158894 P -126 0.745288152789 L -129 0.880674580896 D -130 0.886306509717 V -131 0.884529782508 A -132 0.8726842702 E -133 0.859152305583 Q -134 0.84502209966 W -135 0.811442700411 K -136 0.813533761959 T -137 0.826099508383 N -138 0.870364457691 E -139 0.86626729277 A -140 0.871149395841 Q -141 0.877467773567 A -142 0.908160286824 I -143 0.915987574876 E -144 0.91044707184 T -145 0.87687225396 A -146 0.857453207252 R -147 0.855905073232 A -148 0.874995777098 W -149 0.887800111668 T -150 0.876405221805 R -151 0.873711048026 L -152 0.868142355739 Y -153 0.865131597687 A -154 0.809123174872 M -156 0.661972127411 N -157 0.632861409152 I - -pH -7.50 diff --git a/train_model/shifts/15111.tab b/train_model/shifts/15111.tab deleted file mode 100644 index 9d65d1d..0000000 --- a/train_model/shifts/15111.tab +++ /dev/null @@ -1,264 +0,0 @@ -REMARK 46 A HN 8.012 30.807 18.838 -REMARK 46 A HA 4.661 30.807 18.838 -REMARK 46 A CA 52.646 30.807 18.838 -REMARK 46 A CB 19.810 30.807 18.838 -REMARK 46 A N 123.705 30.807 18.838 - -DATA SEQUENCE EAALENVDAK IAKLMGEGYA FEEVKRALEI AQNNVEVARS ILREFA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 A HN 8.183 - 3 A HA 4.392 - 3 A N 123.037 - 4 L HN 8.106 - 4 L HA 4.423 - 4 L CA 55.330 - 4 L CB 42.333 - 4 L CG 27.181 - 4 L N 120.072 - 5 E HN 8.247 - 5 E HA 4.377 - 5 E CA 56.665 - 5 E CB 30.752 - 5 E N 121.188 - 6 N HN 8.328 - 6 N HA 4.848 - 6 N CA 53.083 - 6 N CB 39.032 - 6 N N 120.022 - 7 V HN 8.371 - 7 V HA 3.956 - 7 V CA 64.912 - 7 V CB 32.266 - 7 V N 121.068 - 8 D HN 8.275 - 8 D HA 4.473 - 8 D CA 57.307 - 8 D CB 40.598 - 8 D N 121.835 - 9 A HN 8.194 - 9 A HA 4.319 - 9 A CA 54.937 - 9 A CB 18.608 - 9 A N 123.537 - 10 K HN 7.842 - 10 K HA 4.022 - 10 K CA 60.294 - 10 K CB 33.452 - 10 K CG 26.724 - 10 K N 120.626 - 11 I HN 8.159 - 11 I HA 3.656 - 11 I CA 64.577 - 11 I CB 38.360 - 11 I N 119.295 - 12 A HN 8.048 - 12 A HA 4.230 - 12 A CA 55.326 - 12 A CB 18.098 - 12 A N 120.596 - 13 K HN 7.938 - 13 K HA 4.209 - 13 K CA 58.953 - 13 K CB 32.278 - 13 K CG 24.384 - 13 K N 119.381 - 14 L HN 7.564 - 14 L HA 4.341 - 14 L CA 57.838 - 14 L CB 42.731 - 14 L CG 27.901 - 14 L N 118.488 - 15 M HN 9.001 - 15 M HA 4.889 - 15 M CA 59.432 - 15 M CB 33.094 - 15 M CG 32.238 - 15 M N 120.191 - 16 G HN 8.130 - 16 G HA2 4.038 - 16 G HA3 4.006 - 16 G CA 46.383 - 16 G N 108.132 - 17 E HN 7.327 - 17 E HA 4.415 - 17 E CA 56.572 - 17 E CB 29.591 - 17 E CG 36.849 - 17 E N 118.892 - 18 G HN 7.848 - 18 G HA2 4.097 - 18 G HA3 3.602 - 18 G CA 44.989 - 18 G N 105.596 - 19 Y HN 6.828 - 19 Y HA 4.769 - 19 Y CA 57.792 - 19 Y CB 41.425 - 19 Y N 118.918 - 20 A HN 9.144 - 20 A HA 4.584 - 20 A CA 51.832 - 20 A CB 20.135 - 20 A N 124.549 - 21 F HN 9.069 - 21 F HA 4.268 - 21 F CA 62.494 - 21 F CB 39.799 - 21 F N 121.857 - 22 E HN 9.367 - 22 E HA 3.703 - 22 E CA 60.525 - 22 E CB 28.792 - 22 E N 115.937 - 23 E HN 7.287 - 23 E HA 4.151 - 23 E CA 59.024 - 23 E N 117.730 - 24 V HN 8.299 - 24 V HA 3.464 - 24 V CA 67.234 - 24 V CB 31.585 - 24 V N 121.790 - 25 K HN 8.420 - 25 K HA 3.701 - 25 K CA 60.054 - 25 K CB 32.142 - 25 K CG 24.654 - 25 K N 118.988 - 26 R HN 7.343 - 26 R HA 4.221 - 26 R CA 58.434 - 26 R CB 30.221 - 26 R N 117.633 - 27 A HN 8.356 - 27 A HA 4.035 - 27 A CA 55.878 - 27 A N 121.394 - 28 L HN 8.409 - 28 L HA 3.812 - 28 L CA 58.415 - 28 L CB 41.399 - 28 L N 116.403 - 29 E HN 7.714 - 29 E HA 4.126 - 29 E CB 29.558 - 29 E N 119.808 - 30 I HN 8.278 - 30 I HA 3.745 - 30 I CA 65.018 - 30 I CB 38.325 - 30 I N 121.997 - 31 A HN 7.998 - 31 A HA 4.240 - 31 A CA 52.041 - 31 A CB 20.710 - 31 A N 116.872 - 32 Q HN 7.892 - 32 Q HA 4.008 - 32 Q CA 56.958 - 32 Q CB 25.347 - 32 Q CG 33.778 - 32 Q N 117.996 - 33 N HN 9.245 - 33 N HA 4.145 - 33 N CA 54.788 - 33 N CB 36.782 - 33 N N 108.511 - 34 N HN 7.247 - 34 N HA 4.869 - 34 N CA 53.053 - 34 N CB 39.082 - 34 N N 118.826 - 35 V HN 8.860 - 35 V HA 3.516 - 35 V CA 66.632 - 35 V CB 32.274 - 35 V N 128.291 - 36 E HN 7.951 - 36 E HA 4.141 - 36 E CA 59.621 - 36 E CB 29.262 - 36 E CG 36.910 - 36 E N 119.453 - 37 V HN 7.748 - 37 V HA 3.855 - 37 V CA 65.831 - 37 V CB 32.499 - 37 V N 121.119 - 38 A HN 8.423 - 38 A HA 3.836 - 38 A CA 55.559 - 38 A CB 18.305 - 38 A N 122.196 - 39 R HN 8.594 - 39 R HA 3.673 - 39 R CA 60.382 - 39 R CB 30.059 - 39 R CG 29.297 - 39 R N 117.431 - 40 S HN 7.708 - 40 S HA 4.262 - 40 S CB 63.243 - 40 S N 115.289 - 42 L HN 7.965 - 42 L HA 3.819 - 42 L CA 57.387 - 42 L CB 39.959 - 42 L CG 27.442 - 42 L N 120.416 - 43 R HN 8.115 - 43 R HA 4.220 - 43 R CA 58.362 - 43 R CB 30.765 - 43 R N 116.504 - 44 E HN 7.510 - 44 E N 117.040 - -S2 -3 0.142816256985 A -4 0.182395245988 L -5 0.31794484439 E -6 0.489277297084 N -7 0.713665168486 V -8 0.830840468438 D -9 0.84950304473 A -10 0.861570225146 K -11 0.860373118321 I -12 0.852561142318 A -13 0.841929972384 K -14 0.825068036854 L -15 0.796364364734 M -16 0.710854413907 G -17 0.6731998029 E -18 0.67427980572 G -19 0.752917306875 Y -20 0.829349966946 A -21 0.888070256488 F -22 0.913440280004 E -23 0.915356285966 E -24 0.912232417602 V -25 0.90117076437 K -26 0.889302803592 R -27 0.882364763112 A -28 0.881686970421 L -29 0.875116996302 E -30 0.860339487947 I -31 0.852718476258 A -32 0.843651871463 Q -33 0.859488373149 N -34 0.865441697311 N -35 0.891254694993 V -36 0.891431242112 E -37 0.899116729724 V -38 0.89728155743 A -39 0.899482162462 R -40 0.892894600342 S -42 0.863511019897 L -43 0.809656978652 R -44 0.782933220449 E - -pH -6.50 diff --git a/train_model/shifts/15120.tab b/train_model/shifts/15120.tab deleted file mode 100644 index 9760b2c..0000000 --- a/train_model/shifts/15120.tab +++ /dev/null @@ -1,871 +0,0 @@ -REMARK 126 A HN 8.790 24.747 14.306 -REMARK 126 A HA 4.384 24.747 14.306 -REMARK 126 A CA 51.500 24.747 14.306 -REMARK 126 A CB 19.300 24.747 14.306 -REMARK 126 A N 127.300 24.747 14.306 -REMARK 127 N HN 8.820 25.583 14.306 -REMARK 127 N HA 4.654 25.583 14.306 -REMARK 127 N N 121.400 25.583 14.306 -REMARK 128 T HN 8.020 25.143 14.306 -REMARK 128 T HA 2.494 25.143 14.306 -REMARK 128 T CA 63.600 25.143 14.306 -REMARK 128 T CB 68.200 25.143 14.306 -REMARK 128 T N 117.200 25.143 14.306 -REMARK 134 P HA 3.684 25.787 14.306 -REMARK 134 P CA 61.400 25.787 14.306 -REMARK 134 P CB 38.700 25.787 14.306 -REMARK 134 P CG 24.480 25.787 14.306 -REMARK 135 L HN 7.500 33.687 14.306 -REMARK 135 L HA 4.574 33.687 14.306 -REMARK 135 L CA 54.800 33.687 14.306 -REMARK 135 L CB 42.700 33.687 14.306 -REMARK 135 L CG 23.610 33.687 14.306 -REMARK 135 L N 119.500 33.687 14.306 -REMARK 142 L HN 8.890 35.703 14.306 -REMARK 142 L HA 4.164 35.703 14.306 -REMARK 142 L CA 56.700 35.703 14.306 -REMARK 142 L CB 41.800 35.703 14.306 -REMARK 142 L CG 24.210 35.703 14.306 -REMARK 142 L N 126.500 35.703 14.306 -REMARK 143 T HN 8.360 35.153 14.306 -REMARK 143 T HA 4.194 35.153 14.306 -REMARK 143 T CA 64.300 35.153 14.306 -REMARK 143 T CB 68.900 35.153 14.306 -REMARK 143 T N 111.400 35.153 14.306 -REMARK 145 F HN 7.270 27.573 14.306 -REMARK 145 F HA 4.254 27.573 14.306 -REMARK 145 F CA 59.900 27.573 14.306 -REMARK 145 F CB 39.800 27.573 14.306 -REMARK 145 F N 120.900 27.573 14.306 - -DATA SEQUENCE GIPKWRKTHL TYRIVNYTPD LPKDAVDSAV EKALKVWEEV TPLTFSRLYE -DATA SEQUENCE GEADIMISFA VREHGDFYPF DGPGNVLAHA YAPGPGINGD AHFDDDEQWT -DATA SEQUENCE KDTTGTNLFL VAAHEIGHSL GLFHSANTEA LMYPLYHSLT DLTRFRLSQD -DATA SEQUENCE DINGIQSLYG P -DATA SEQUENCE DINGIQSLYG P - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 G HA2 4.230 - 2 I HN 8.540 - 2 I HA 3.924 - 2 I N 116.300 - 3 P HA 4.214 - 3 P CA 63.800 - 3 P CB 31.300 - 3 P CG 26.760 - 4 K HN 7.040 - 4 K HA 3.594 - 4 K CA 60.400 - 4 K CB 32.400 - 4 K CG 21.660 - 4 K N 111.800 - 5 W HN 8.210 - 5 W HA 4.474 - 5 W CA 56.300 - 5 W N 123.500 - 6 R HN 7.910 - 6 R HA 4.004 - 6 R CA 55.500 - 6 R CB 29.000 - 6 R CG 32.800 - 6 R N 119.600 - 7 K HN 7.470 - 7 K HA 4.354 - 7 K CA 56.000 - 7 K CB 35.900 - 7 K CG 21.450 - 7 K N 116.700 - 8 T HN 7.990 - 8 T HA 4.384 - 8 T CA 61.100 - 8 T CB 69.500 - 8 T N 105.300 - 9 H HN 7.020 - 9 H HA 4.824 - 9 H CA 54.000 - 9 H CB 29.200 - 9 H N 119.800 - 10 L HN 8.160 - 10 L HA 5.124 - 10 L CA 53.800 - 10 L N 127.500 - 11 T HN 9.240 - 11 T HA 5.674 - 11 T CA 58.000 - 11 T CB 72.900 - 11 T N 110.800 - 12 Y HN 8.560 - 12 Y HA 5.664 - 12 Y CA 54.400 - 12 Y CB 41.900 - 12 Y N 117.500 - 13 R HN 8.150 - 13 R HA 4.404 - 13 R CA 54.300 - 13 R CB 34.600 - 13 R CG 32.730 - 13 R N 119.200 - 14 I HN 8.320 - 14 I HA 4.844 - 14 I CA 61.200 - 14 I CB 36.900 - 14 I N 128.200 - 15 V HN 9.470 - 15 V HA 3.424 - 15 V CA 65.800 - 15 V CB 32.600 - 15 V N 129.800 - 16 N HN 7.570 - 16 N HA 4.814 - 16 N CA 58.800 - 16 N CB 38.900 - 16 N N 116.100 - 17 Y HN 8.040 - 17 Y HA 4.224 - 17 Y CA 59.600 - 17 Y CB 40.400 - 17 Y N 111.900 - 18 T HN 8.420 - 18 T HA 4.124 - 19 P HA 4.634 - 20 D HN 8.820 - 20 D HA 4.194 - 20 D CA 56.400 - 20 D CB 41.300 - 20 D N 121.700 - 21 L HN 6.920 - 21 L HA 4.904 - 21 L CA 51.000 - 21 L CB 47.100 - 21 L CG 26.160 - 21 L N 116.500 - 22 P HA 4.514 - 22 P CA 62.000 - 22 P CB 31.800 - 22 P CG 27.840 - 23 K HN 8.580 - 23 K HA 3.924 - 23 K CA 60.500 - 23 K CB 32.000 - 23 K CG 24.200 - 23 K N 123.800 - 24 D HN 8.450 - 24 D HA 4.354 - 24 D CA 56.500 - 24 D CB 39.700 - 24 D N 113.600 - 25 A HN 7.260 - 25 A HA 4.344 - 25 A CA 54.100 - 25 A CB 18.800 - 25 A N 122.400 - 26 V HN 7.470 - 26 V HA 3.764 - 26 V CA 65.300 - 26 V CB 31.200 - 26 V N 121.700 - 27 D HN 8.490 - 27 D HA 4.204 - 27 D CA 58.300 - 27 D CB 39.700 - 27 D N 119.300 - 28 S HN 8.000 - 28 S HA 4.254 - 28 S CA 61.400 - 28 S CB 63.100 - 28 S N 112.500 - 29 A HN 7.630 - 29 A HA 4.074 - 29 A CA 55.500 - 29 A CB 18.100 - 29 A N 124.100 - 30 V HN 7.940 - 30 V HA 3.264 - 30 V CA 66.900 - 30 V CB 31.300 - 30 V N 115.700 - 31 E HN 8.330 - 31 E HA 3.714 - 31 E CA 60.100 - 31 E CB 29.500 - 31 E CG 36.590 - 31 E N 118.000 - 32 K HN 8.230 - 32 K HA 3.944 - 32 K CA 59.400 - 32 K CB 32.100 - 32 K CG 28.790 - 32 K N 119.100 - 33 A HN 8.030 - 33 A HA 4.634 - 33 A CA 55.200 - 33 A CB 18.900 - 33 A N 123.300 - 35 K HN 7.780 - 35 K HA 4.104 - 35 K CA 58.800 - 35 K CB 31.900 - 35 K CG 24.940 - 35 K N 118.900 - 36 V HN 7.350 - 36 V HA 3.594 - 36 V CA 66.100 - 36 V CB 31.000 - 36 V N 115.100 - 37 W HN 6.580 - 37 W HA 4.974 - 37 W CA 57.400 - 37 W CB 29.700 - 37 W N 117.200 - 38 E HN 8.430 - 38 E HA 4.854 - 38 E N 121.400 - 39 E HN 7.740 - 39 E HA 4.224 - 39 E N 113.400 - 40 V HN 7.020 - 40 V HA 4.934 - 40 V N 106.200 - 41 T HN 7.300 - 41 T HA 5.554 - 41 T CA 60.000 - 41 T CB 72.100 - 41 T N 108.900 - 42 P HA 5.464 - 43 L HN 7.250 - 43 L HA 4.524 - 43 L CA 54.700 - 43 L CB 42.400 - 43 L CG 26.430 - 43 L N 118.500 - 44 T HN 8.000 - 44 T HA 4.564 - 44 T CA 59.900 - 44 T CB 72.200 - 44 T N 110.200 - 45 F HN 8.210 - 45 F HA 5.774 - 45 F CA 56.000 - 45 F CB 43.300 - 45 F N 117.300 - 46 S HN 8.670 - 46 S HA 4.874 - 46 S CA 57.200 - 46 S CB 65.300 - 46 S N 116.700 - 47 R HN 8.540 - 47 R HA 4.734 - 47 R N 125.100 - 48 L HN 8.450 - 48 L HA 4.714 - 48 L CA 52.800 - 48 L CB 45.300 - 48 L CG 27.220 - 48 L N 125.200 - 49 Y HN 9.200 - 49 Y HA 4.464 - 49 Y CA 58.100 - 49 Y CB 38.900 - 49 Y N 118.900 - 50 E HN 7.490 - 50 E HA 4.814 - 50 E CA 54.400 - 50 E CB 32.700 - 50 E CG 34.940 - 50 E N 116.600 - 51 G HN 8.500 - 51 G HA2 3.950 - 51 G CA 44.500 - 51 G N 108.300 - 52 E HN 8.160 - 52 E HA 4.324 - 52 E CA 56.200 - 52 E CB 29.500 - 52 E CG 36.000 - 52 E N 119.000 - 53 A HN 7.980 - 53 A HA 4.494 - 53 A CA 49.500 - 53 A CB 21.600 - 53 A N 131.500 - 54 D HN 8.270 - 54 D HA 4.564 - 54 D CA 59.200 - 54 D CB 41.200 - 54 D N 121.800 - 55 I HN 8.430 - 55 I HA 4.504 - 55 I CA 60.500 - 55 I CB 38.900 - 55 I N 123.500 - 56 M HN 7.230 - 56 M HA 4.344 - 56 M CA 53.100 - 56 M CB 33.400 - 56 M N 126.400 - 57 I HN 9.170 - 57 I HA 5.434 - 57 I CA 60.900 - 57 I CB 39.400 - 57 I N 128.600 - 58 S HN 8.510 - 58 S HA 5.094 - 58 S CA 57.100 - 58 S CB 66.100 - 58 S N 118.200 - 59 F HN 9.430 - 59 F HA 5.364 - 59 F CA 56.300 - 59 F CB 41.700 - 59 F N 120.000 - 60 A HN 9.260 - 60 A HA 4.894 - 60 A CA 50.900 - 60 A CB 23.100 - 60 A N 125.500 - 61 V HN 8.160 - 61 V HA 4.864 - 61 V N 111.500 - 62 R HN 9.610 - 62 R HA 4.834 - 62 R CA 55.100 - 62 R CB 29.100 - 62 R N 117.300 - 63 E HN 7.550 - 63 E HA 4.194 - 63 E CA 58.000 - 63 E CB 30.400 - 63 E CG 36.600 - 63 E N 124.700 - 64 H HN 9.290 - 64 H HA 4.334 - 64 H CA 63.000 - 64 H CB 34.400 - 64 H N 123.700 - 65 G HN 8.070 - 65 G HA2 3.880 - 65 G N 109.000 - 66 D HN 6.820 - 66 D HA 4.824 - 66 D CB 44.000 - 66 D N 115.600 - 67 F HN 7.810 - 67 F HA 4.184 - 67 F N 115.600 - 68 Y HN 6.770 - 68 Y HA 4.584 - 68 Y N 116.800 - 69 P HA 4.054 - 70 F HN 8.500 - 70 F HA 4.124 - 70 F N 122.700 - 71 D HN 7.860 - 71 D HA 4.154 - 71 D CA 53.400 - 71 D CB 40.100 - 71 D N 115.500 - 72 G HN 8.850 - 72 G HA2 3.330 - 72 G CA 44.600 - 72 G N 110.300 - 73 P HA 4.074 - 74 G HN 11.300 - 74 G HA2 3.860 - 74 G CA 43.200 - 74 G N 119.700 - 75 N HN 8.790 - 75 N HA 3.974 - 75 N CA 55.400 - 75 N CB 39.100 - 75 N N 118.100 - 76 V HN 9.960 - 76 V HA 3.644 - 76 V CA 63.100 - 76 V CB 31.700 - 76 V N 125.100 - 77 L HN 8.440 - 77 L HA 4.704 - 77 L N 125.500 - 78 A HN 7.430 - 78 A HA 3.274 - 78 A CB 18.200 - 78 A N 114.500 - 79 H HN 9.070 - 79 H HA 4.584 - 79 H CA 54.000 - 79 H CB 29.600 - 79 H N 115.600 - 80 A HN 8.010 - 80 A HA 4.694 - 80 A CB 19.000 - 80 A N 121.500 - 81 Y HN 7.970 - 81 Y HA 4.524 - 81 Y CA 57.900 - 81 Y CB 38.600 - 81 Y N 123.800 - 82 A HN 7.440 - 82 A HA 4.834 - 82 A N 119.100 - 83 P HA 4.264 - 83 P CA 63.300 - 83 P CB 31.900 - 83 P CG 27.280 - 84 G HN 6.200 - 84 G HA2 4.670 - 84 G CA 46.200 - 84 G N 109.500 - 85 P HA 4.844 - 85 P CA 62.900 - 85 P CB 31.800 - 85 P CG 27.130 - 86 G HN 8.750 - 86 G HA2 3.760 - 86 G CA 45.300 - 86 G N 109.700 - 87 I HN 8.900 - 87 I HA 4.164 - 87 I CA 61.300 - 87 I CB 38.500 - 87 I N 131.800 - 88 N HN 7.150 - 88 N HA 4.524 - 88 N CA 56.200 - 88 N CB 35.700 - 88 N N 117.500 - 89 G HN 8.090 - 89 G HA2 4.660 - 89 G CA 45.800 - 89 G N 120.400 - 90 D HN 7.760 - 90 D HA 4.544 - 90 D CA 54.400 - 90 D CB 40.800 - 90 D N 123.800 - 91 A HN 8.210 - 91 A HA 5.064 - 91 A N 122.400 - 92 H HN 9.190 - 92 H HA 4.984 - 92 H N 120.300 - 93 F HN 8.810 - 93 F HA 4.874 - 93 F CA 57.100 - 93 F CB 39.300 - 93 F N 123.500 - 94 D HN 8.110 - 94 D HA 4.364 - 94 D CA 53.600 - 94 D CB 39.100 - 94 D N 121.800 - 95 D HN 9.790 - 95 D HA 5.524 - 95 D CA 53.100 - 95 D CB 40.800 - 95 D N 128.300 - 96 D HN 9.220 - 96 D HA 4.864 - 96 D N 123.800 - 97 E HN 7.200 - 97 E HA 4.964 - 97 E CA 53.000 - 97 E CB 26.000 - 97 E N 115.900 - 98 Q HN 8.380 - 98 Q HA 4.504 - 98 Q CA 53.100 - 98 Q N 126.300 - 99 W HN 9.580 - 99 W HA 5.054 - 99 W CA 56.800 - 99 W CB 29.900 - 99 W N 131.200 - 100 T HN 8.730 - 100 T HA 4.884 - 100 T CA 58.500 - 100 T CB 72.800 - 100 T N 110.900 - 101 K HN 9.050 - 101 K HA 4.514 - 101 K CA 56.600 - 101 K CB 33.100 - 101 K CG 24.350 - 101 K N 120.000 - 102 D HN 7.390 - 102 D HA 4.874 - 102 D CA 52.400 - 102 D CB 41.700 - 102 D N 120.400 - 103 T HN 7.770 - 103 T HA 4.724 - 103 T CA 63.900 - 103 T CB 69.400 - 103 T N 128.000 - 104 T HN 8.170 - 104 T HA 4.174 - 104 T CA 63.600 - 104 T CB 69.700 - 104 T N 114.600 - 105 G HN 7.260 - 105 G HA2 3.400 - 105 G CA 44.900 - 105 G N 112.100 - 106 T HN 8.530 - 106 T HA 3.674 - 106 T CA 62.400 - 106 T CB 67.600 - 106 T N 123.700 - 107 N HN 8.220 - 107 N HA 4.834 - 107 N N 126.100 - 108 L HN 7.940 - 108 L HA 4.534 - 108 L CB 41.800 - 108 L N 128.100 - 109 F HN 8.330 - 109 F HA 4.064 - 109 F CA 61.000 - 109 F CB 37.200 - 109 F N 119.100 - 110 L HN 8.610 - 110 L HA 3.114 - 110 L CA 57.900 - 110 L CB 42.700 - 110 L N 119.800 - 111 V HN 7.170 - 111 V HA 4.014 - 111 V CA 65.700 - 111 V CB 31.700 - 111 V N 114.700 - 112 A HN 9.470 - 112 A HA 4.104 - 112 A CA 55.700 - 112 A CB 16.400 - 112 A N 121.800 - 113 A HN 8.810 - 113 A HA 4.004 - 113 A CA 56.500 - 113 A CB 16.800 - 113 A N 120.700 - 114 H HN 7.660 - 114 H HA 4.294 - 114 H N 119.800 - 115 E HN 9.190 - 115 E HA 3.934 - 115 E CA 58.900 - 115 E CB 29.100 - 115 E CG 33.670 - 115 E N 117.400 - 116 I HN 9.010 - 116 I HA 3.934 - 116 I CA 61.700 - 116 I CB 35.400 - 116 I N 117.600 - 117 G HN 7.470 - 117 G HA2 2.290 - 117 G CA 45.600 - 117 G N 108.300 - 118 H HN 7.170 - 118 H HA 4.514 - 118 H N 119.700 - 120 L HN 8.190 - 120 L HA 3.924 - 120 L CA 57.800 - 120 L CG 28.510 - 120 L N 109.000 - 121 G HN 8.390 - 121 G HA2 5.730 - 121 G N 109.300 - 122 L HN 8.800 - 122 L HA 5.394 - 122 L N 122.500 - 123 F HN 8.500 - 123 F HA 4.954 - 123 F N 125.100 - 124 H HN 5.290 - 124 H N 107.100 - 125 S HN 6.820 - 125 S HA 4.804 - 125 S CB 67.300 - 125 S N 110.900 - 129 E HN 8.580 - 129 E HA 4.584 - 129 E N 121.700 - 130 A HN 7.830 - 130 A HA 4.304 - 130 A CA 52.100 - 130 A CB 19.000 - 130 A N 123.200 - 131 L HN 11.400 - 131 L HA 4.544 - 131 L CA 56.700 - 131 L CB 42.400 - 131 L CG 26.750 - 131 L N 131.800 - 132 M HN 8.010 - 132 M HA 4.704 - 132 M N 110.900 - 133 Y HN 8.060 - 133 Y HA 4.984 - 133 Y CA 55.900 - 133 Y CB 38.700 - 133 Y N 128.200 - 136 Y HN 9.050 - 136 Y HA 4.724 - 136 Y CA 59.300 - 136 Y CB 36.900 - 136 Y N 128.000 - 137 H HN 8.150 - 137 H HA 4.414 - 137 H CA 57.600 - 137 H CB 37.900 - 137 H N 127.500 - 138 S HN 7.830 - 138 S HA 4.044 - 138 S CA 58.400 - 138 S CB 64.100 - 138 S N 119.100 - 139 L HN 7.810 - 139 L HA 4.454 - 139 L CA 54.400 - 139 L CB 41.800 - 139 L N 122.100 - 140 T HN 7.900 - 140 T HA 4.404 - 140 T CA 61.400 - 140 T CB 69.700 - 140 T N 120.800 - 141 D HN 7.960 - 141 D HA 4.764 - 141 D CA 52.800 - 141 D CB 40.800 - 141 D N 123.300 - 146 R HN 7.060 - 146 R HA 3.974 - 146 R CA 54.300 - 146 R CB 32.700 - 146 R CG 25.580 - 146 R N 126.200 - 147 L HN 8.330 - 147 L HA 4.544 - 147 L CA 55.000 - 147 L CB 43.100 - 147 L CG 27.220 - 147 L N 121.900 - 148 S HN 8.660 - 148 S HA 3.874 - 148 S CA 58.800 - 148 S CB 65.700 - 148 S N 118.000 - 149 Q HN 9.090 - 149 Q HA 4.544 - 149 Q CA 57.700 - 149 Q CB 28.200 - 149 Q CG 33.830 - 149 Q N 122.400 - 150 D HN 8.060 - 150 D HA 4.404 - 150 D CA 57.800 - 150 D CB 42.400 - 150 D N 117.900 - 151 D HN 8.030 - 151 D HA 4.024 - 151 D CA 58.700 - 151 D CB 39.100 - 151 D N 117.700 - 152 I HN 7.960 - 152 I HA 3.724 - 152 I CA 65.300 - 152 I CB 39.000 - 152 I N 119.100 - 153 N HN 9.110 - 153 N HA 4.494 - 153 N CA 55.800 - 153 N CB 37.400 - 153 N N 118.400 - 154 G HN 8.190 - 154 G HA2 3.780 - 154 G CA 47.000 - 154 G N 108.200 - 155 I HN 8.530 - 155 I HA 4.404 - 155 I CA 63.100 - 155 I N 123.300 - 156 Q HN 8.270 - 156 Q HA 4.784 - 156 Q N 120.900 - 157 S HN 8.020 - 157 S HA 4.654 - 157 S N 117.300 - 158 L HN 6.730 - 158 L HA 4.224 - 158 L CA 57.200 - 158 L CB 43.000 - 158 L CG 27.000 - 158 L N 118.100 - 159 Y HN 7.580 - 159 Y HA 2.974 - 159 Y CA 55.600 - 159 Y CB 43.100 - 159 Y N 113.000 - 160 G HN 8.310 - 160 G HA2 4.200 - 160 G HA3 3.970 - 160 G CA 44.400 - 160 G N 110.000 - -S2 -1 0.839377613938 G -2 0.853754256714 I -3 0.875097054595 P -4 0.868561062677 K -5 0.818208629099 W -6 0.785350429564 R -7 0.747726899134 K -8 0.76992106016 T -9 0.815767183465 H -10 0.884843835672 L -11 0.930006316006 T -12 0.931469757494 Y -13 0.91579620544 R -14 0.908797760195 I -15 0.910290198292 V -16 0.912796751982 N -17 0.900231343007 Y -18 0.894178193658 T -19 0.896936275649 P -20 0.903163944393 D -21 0.899886410866 L -22 0.890690721111 P -23 0.883389285282 K -24 0.875951399073 D -25 0.877284692661 A -26 0.885516386547 V -27 0.896969982368 D -28 0.8998102009 S -29 0.905433108838 A -30 0.911768016543 V -31 0.912092696428 E -32 0.892273570763 K -33 0.867739460484 A -35 0.862750145532 K -36 0.867032754545 V -37 0.827217140523 W -38 0.814604925131 E -39 0.820076970774 E -40 0.870850891882 V -41 0.889174674267 T -42 0.880222833612 P -43 0.869849515175 L -44 0.873299810865 T -45 0.888959724426 F -46 0.885148488805 S -47 0.862658479952 R -48 0.845651481413 L -49 0.808198942291 Y -50 0.779171501555 E -51 0.744437079775 G -52 0.776393366517 E -53 0.825637288524 A -54 0.881336618282 D -55 0.883823814889 I -56 0.88256159212 M -57 0.89034840968 I -58 0.896763092539 S -59 0.90231987748 F -60 0.901828260872 A -61 0.898462597915 V -62 0.901993836437 R -63 0.911878309032 E -64 0.935136712077 H -65 0.947049931438 G -66 0.954440211816 D -67 0.900317235597 F -68 0.843578185553 Y -69 0.800358198452 P -70 0.81308688375 F -71 0.842824517895 D -72 0.870711220804 G -73 0.884851646015 P -74 0.88658295993 G -75 0.869270807647 N -76 0.859237367464 V -77 0.844620129704 L -78 0.847543215993 A -79 0.778401502786 H -80 0.750089627655 A -81 0.707308868216 Y -82 0.759195123156 A -83 0.787790880022 P -84 0.832508233739 G -85 0.794312140942 P -86 0.788375088929 G -87 0.804721094738 I -88 0.859605169162 N -89 0.883592991813 G -90 0.877874953691 D -91 0.860198977938 A -92 0.820213042231 H -93 0.807035383103 F -94 0.808607828976 D -95 0.853483445312 D -96 0.879813925 D -97 0.899161206335 E -98 0.895716755676 Q -99 0.885481932941 W -100 0.864943100122 T -101 0.835419284507 K -102 0.814675584678 D -103 0.817223464736 T -104 0.832206190662 T -105 0.852923772895 G -106 0.85826018825 T -107 0.861289657303 N -108 0.874023399118 L -109 0.88827125298 F -110 0.904659629208 L -111 0.899894008213 V -112 0.89897343252 A -113 0.896499225731 A -114 0.890242391858 H -115 0.888393176808 E -116 0.882123508829 I -117 0.891917761896 G -118 0.890373276921 H -120 0.920026082316 L -121 0.934121255508 G -122 0.93184654006 L -123 0.927003856817 F -124 0.924803115291 H -125 0.916426517139 S -129 0.685761927782 E -130 0.718624837441 A -131 0.807407503337 L -132 0.820363775435 M -133 0.811966847307 Y -136 0.845143254703 Y -137 0.845365093559 H -138 0.787694815223 S -139 0.724872137275 L -140 0.662229464414 T -141 0.61028104368 D -146 0.824123243322 R -147 0.774771011698 L -148 0.784854689044 S -149 0.822528004605 Q -150 0.897715883126 D -151 0.916578270378 D -152 0.894706304497 I -153 0.857348771209 N -154 0.822739993782 G -155 0.812365054276 I -156 0.814902358247 Q -157 0.846491559361 S -158 0.870484506582 L -159 0.902662906457 Y -160 0.902015411374 G - -pH -0.10 diff --git a/train_model/shifts/15121.tab b/train_model/shifts/15121.tab deleted file mode 100644 index cffb384..0000000 --- a/train_model/shifts/15121.tab +++ /dev/null @@ -1,1167 +0,0 @@ -REMARK 2 E CA 56.863 51.273 12.992 -REMARK 2 E CB 29.908 51.273 12.992 -REMARK 3 G HN 8.477 41.710 12.992 -REMARK 3 G CA 45.294 41.710 12.992 -REMARK 3 G N 110.098 41.710 12.992 -REMARK 4 Q HN 8.173 28.987 12.992 -REMARK 4 Q CA 55.752 28.987 12.992 -REMARK 4 Q CB 29.203 28.987 12.992 -REMARK 4 Q N 119.766 28.987 12.992 -REMARK 5 R HN 8.218 24.693 12.992 -REMARK 5 R CA 62.074 24.693 12.992 -REMARK 5 R CB 29.576 24.693 12.992 -REMARK 5 R N 115.662 24.693 12.992 -REMARK 38 D HN 7.489 21.777 12.992 -REMARK 38 D C 174.966 21.777 12.992 -REMARK 38 D CA 52.497 21.777 12.992 -REMARK 38 D CB 41.326 21.777 12.992 -REMARK 38 D N 118.687 21.777 12.992 -REMARK 39 P C 179.087 24.087 12.992 -REMARK 39 P CA 65.908 24.087 12.992 -REMARK 39 P CB 31.924 24.087 12.992 -REMARK 159 A HN 8.317 21.237 12.992 -REMARK 159 A C 175.421 21.237 12.992 -REMARK 159 A CA 50.468 21.237 12.992 -REMARK 159 A CB 17.924 21.237 12.992 -REMARK 159 A N 126.492 21.237 12.992 -REMARK 160 P C 176.968 21.923 12.992 -REMARK 160 P CA 63.035 21.923 12.992 -REMARK 160 P CB 31.741 21.923 12.992 -REMARK 161 S HN 8.381 29.267 12.992 -REMARK 161 S C 174.855 29.267 12.992 -REMARK 161 S CA 58.153 29.267 12.992 -REMARK 161 S CB 63.946 29.267 12.992 -REMARK 161 S N 116.219 29.267 12.992 -REMARK 162 I HN 8.170 31.997 12.992 -REMARK 162 I C 175.902 31.997 12.992 -REMARK 162 I CA 61.308 31.997 12.992 -REMARK 162 I CB 38.552 31.997 12.992 -REMARK 162 I N 122.038 31.997 12.992 -REMARK 163 D HN 8.258 28.720 12.992 -REMARK 163 D C 176.107 28.720 12.992 -REMARK 163 D CA 54.489 28.720 12.992 -REMARK 163 D CB 41.225 28.720 12.992 -REMARK 163 D N 123.354 28.720 12.992 -REMARK 164 E HN 8.207 29.163 12.992 -REMARK 164 E C 176.192 29.163 12.992 -REMARK 164 E CA 56.576 29.163 12.992 -REMARK 164 E CB 30.001 29.163 12.992 -REMARK 164 E N 121.360 29.163 12.992 -REMARK 165 K HN 8.291 26.900 12.992 -REMARK 165 K C 176.154 26.900 12.992 -REMARK 165 K CA 56.224 26.900 12.992 -REMARK 165 K CB 32.346 26.900 12.992 -REMARK 165 K N 122.500 26.900 12.992 - -DATA SEQUENCE MEGQRWLPLE ANPEVTNQFL KQLGLHPNWQ FVDVYGMDPE LLSMVPRPVC -DATA SEQUENCE AVLLLFPITE KYEVFRTEEE EKIKSQGQDV TSSVYFMKQT ISNACGTIGL -DATA SEQUENCE IHAIANNKDK MHFESGSTLK KFLEESVSMS PEERARYLEN YDAIRVTHET -DATA SEQUENCE SAHEGQTEAP SIDEKVDLHF IALVHVDGHL YELDGRKPFP INHGETSDET -DATA SEQUENCE LLEDAIEVCK KFMERDPDEL RFNAIALSAA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 13 P C 176.416 - 13 P CA 65.702 - 13 P CB 31.893 - 14 E HN 8.051 - 14 E C 179.825 - 14 E CA 60.115 - 14 E CB 29.113 - 14 E N 117.273 - 15 V HN 7.497 - 15 V CA 65.907 - 15 V CB 31.905 - 15 V N 119.689 - 16 T C 176.787 - 16 T CA 67.234 - 16 T CB 72.117 - 17 N HN 8.985 - 17 N C 179.570 - 17 N CA 56.238 - 17 N CB 37.385 - 17 N N 120.280 - 18 Q HN 8.088 - 18 Q C 178.849 - 18 Q CA 59.191 - 18 Q CB 27.776 - 18 Q N 123.074 - 19 F HN 8.142 - 19 F C 177.860 - 19 F CA 59.800 - 19 F CB 38.705 - 19 F N 122.221 - 20 L HN 8.295 - 20 L C 178.555 - 20 L CA 58.511 - 20 L CB 41.463 - 20 L N 117.317 - 21 K HN 7.464 - 21 K C 181.532 - 21 K CA 59.560 - 21 K CB 32.204 - 21 K N 117.995 - 22 Q HN 8.172 - 22 Q C 178.564 - 22 Q CA 59.021 - 22 Q CB 28.349 - 22 Q N 122.298 - 23 L HN 8.028 - 23 L C 177.289 - 23 L CA 55.203 - 23 L CB 41.999 - 23 L N 116.967 - 24 G HN 8.122 - 24 G C 172.991 - 24 G CA 45.962 - 24 G N 108.035 - 25 L HN 7.947 - 25 L C 177.864 - 25 L CA 54.365 - 25 L CB 42.309 - 25 L N 122.098 - 26 H HN 8.791 - 26 H C 176.544 - 26 H CA 54.864 - 26 H CB 30.179 - 26 H N 125.598 - 27 P C 175.186 - 27 P CA 64.601 - 27 P CB 28.880 - 28 N HN 8.657 - 28 N C 174.112 - 28 N CA 54.888 - 28 N CB 37.314 - 28 N N 119.175 - 29 W HN 7.222 - 29 W C 175.763 - 29 W CA 55.413 - 29 W CB 31.608 - 29 W N 117.859 - 30 Q HN 9.690 - 30 Q C 175.360 - 30 Q CA 54.208 - 30 Q CB 33.338 - 30 Q N 121.168 - 31 F HN 10.742 - 31 F C 177.110 - 31 F CA 59.536 - 31 F CB 39.981 - 31 F N 123.441 - 32 V HN 9.326 - 32 V C 174.920 - 32 V CA 59.644 - 32 V CB 35.989 - 32 V N 115.458 - 33 D HN 8.583 - 33 D C 175.203 - 33 D CA 55.685 - 33 D CB 42.041 - 33 D N 121.757 - 34 V HN 7.624 - 34 V C 176.281 - 34 V CA 61.709 - 34 V CB 31.172 - 34 V N 119.549 - 35 Y HN 8.426 - 35 Y C 176.417 - 35 Y CA 60.069 - 35 Y CB 38.067 - 35 Y N 124.226 - 36 G HN 7.692 - 36 G C 171.449 - 36 G CA 44.399 - 36 G N 105.381 - 37 M HN 8.228 - 37 M C 175.066 - 37 M CA 55.583 - 37 M CB 32.543 - 37 M N 113.484 - 40 E HN 8.872 - 40 E C 178.994 - 40 E CA 59.272 - 40 E CB 28.912 - 40 E N 117.201 - 41 L HN 7.694 - 41 L C 180.672 - 41 L CA 56.371 - 41 L CB 41.085 - 41 L N 119.388 - 42 L HN 8.139 - 42 L C 180.397 - 42 L CA 57.412 - 42 L CB 41.165 - 42 L N 120.612 - 43 S HN 7.858 - 43 S C 174.633 - 43 S CA 60.946 - 43 S CB 63.184 - 43 S N 114.208 - 44 M HN 7.411 - 44 M C 176.720 - 44 M CA 55.968 - 44 M CB 32.809 - 44 M N 117.914 - 45 V HN 7.411 - 45 V C 174.530 - 45 V CA 60.993 - 45 V CB 32.582 - 45 V N 123.496 - 48 P C 174.449 - 48 P CA 62.455 - 48 P CB 36.334 - 49 V HN 8.493 - 49 V C 176.309 - 49 V CA 60.859 - 49 V CB 35.467 - 49 V N 118.816 - 50 C HN 8.744 - 50 C C 174.279 - 50 C CA 56.446 - 50 C CB 29.931 - 50 C N 116.874 - 51 A HN 7.450 - 51 A C 174.978 - 51 A CA 52.503 - 51 A CB 22.700 - 51 A N 122.419 - 52 V HN 8.655 - 52 V C 173.933 - 52 V CA 61.681 - 52 V CB 36.224 - 52 V N 120.498 - 57 P C 175.861 - 57 P CA 61.247 - 57 P CB 31.421 - 58 I HN 8.325 - 58 I C 176.075 - 58 I CA 60.987 - 58 I CB 36.194 - 58 I N 121.816 - 59 T HN 7.126 - 59 T C 175.345 - 59 T CA 59.644 - 59 T CB 72.141 - 59 T N 118.331 - 60 E HN 8.989 - 60 E C 179.016 - 60 E CA 59.875 - 60 E CB 29.275 - 60 E N 120.806 - 61 K HN 8.235 - 61 K C 179.599 - 61 K CA 59.544 - 61 K CB 32.413 - 61 K N 117.586 - 62 Y HN 7.987 - 62 Y C 177.291 - 62 Y CA 61.908 - 62 Y CB 37.977 - 62 Y N 121.362 - 63 E HN 8.117 - 63 E C 179.772 - 63 E CA 58.507 - 63 E CB 29.745 - 63 E N 118.884 - 64 V HN 7.925 - 64 V C 178.708 - 64 V CA 66.597 - 64 V CB 32.093 - 64 V N 120.511 - 65 F HN 7.644 - 65 F C 177.424 - 65 F CA 61.194 - 65 F CB 38.139 - 65 F N 120.421 - 66 R HN 8.691 - 66 R C 179.255 - 66 R CA 59.772 - 66 R CB 29.462 - 66 R N 120.172 - 67 T HN 7.865 - 67 T C 176.348 - 67 T CA 66.428 - 67 T CB 68.930 - 67 T N 115.783 - 68 E HN 7.599 - 68 E C 179.044 - 68 E CA 59.470 - 68 E CB 29.310 - 68 E N 123.167 - 69 E HN 8.489 - 69 E C 177.766 - 69 E CA 59.296 - 69 E CB 30.744 - 69 E N 121.844 - 70 E HN 8.082 - 70 E C 178.603 - 70 E CA 60.305 - 70 E CB 29.498 - 70 E N 119.237 - 71 E HN 7.732 - 71 E C 179.394 - 71 E CA 59.075 - 71 E CB 29.285 - 71 E N 117.295 - 72 K HN 8.065 - 72 K C 179.028 - 72 K CA 59.586 - 72 K CB 32.075 - 72 K N 121.422 - 73 I HN 8.338 - 73 I C 179.660 - 73 I CA 64.795 - 73 I CB 37.445 - 73 I N 120.009 - 74 K HN 8.387 - 74 K C 178.457 - 74 K CA 60.087 - 74 K CB 32.281 - 74 K N 120.321 - 75 S HN 7.690 - 75 S C 175.831 - 75 S CA 60.361 - 75 S CB 63.903 - 75 S N 111.640 - 76 Q HN 8.367 - 76 Q C 177.501 - 76 Q CA 56.823 - 76 Q CB 30.180 - 76 Q N 118.593 - 77 G HN 8.157 - 77 G C 172.528 - 77 G CA 43.769 - 77 G N 108.687 - 78 Q HN 7.757 - 78 Q C 173.843 - 78 Q CA 54.973 - 78 Q CB 29.770 - 78 Q N 113.709 - 79 D HN 8.613 - 79 D C 175.536 - 79 D CA 53.665 - 79 D CB 41.459 - 79 D N 122.113 - 80 V HN 8.131 - 80 V C 175.834 - 80 V CA 61.632 - 80 V CB 33.884 - 80 V N 123.003 - 81 T HN 7.540 - 81 T C 175.356 - 81 T CA 61.309 - 81 T CB 68.471 - 81 T N 119.896 - 82 S HN 8.650 - 82 S C 175.136 - 82 S CA 60.357 - 82 S CB 63.267 - 82 S N 121.312 - 83 S HN 7.876 - 83 S C 175.022 - 83 S CA 58.948 - 83 S CB 63.424 - 83 S N 114.808 - 84 V HN 7.026 - 84 V C 174.666 - 84 V CA 63.170 - 84 V CB 32.205 - 84 V N 120.898 - 85 Y HN 9.690 - 85 Y C 173.673 - 85 Y CA 58.401 - 85 Y CB 38.369 - 85 Y N 132.690 - 86 F HN 7.220 - 86 F C 172.297 - 86 F CA 54.614 - 86 F CB 43.120 - 86 F N 129.361 - 87 M HN 11.595 - 87 M C 171.130 - 87 M CA 53.834 - 87 M CB 37.898 - 87 M N 132.710 - 88 K HN 5.979 - 88 K C 174.168 - 88 K CA 54.019 - 88 K CB 33.008 - 88 K N 115.480 - 89 Q HN 7.799 - 89 Q C 176.119 - 89 Q CA 54.377 - 89 Q CB 30.336 - 89 Q N 116.583 - 98 I C 176.818 - 98 I CA 66.083 - 98 I CB 38.780 - 99 G HN 7.751 - 99 G C 175.048 - 99 G CA 46.301 - 99 G N 107.344 - 100 L HN 7.796 - 100 L C 178.689 - 100 L CA 58.552 - 100 L CB 41.734 - 100 L N 120.812 - 101 I HN 8.399 - 101 I C 178.187 - 101 I CA 67.046 - 101 I CB 37.320 - 101 I N 119.598 - 102 H HN 9.157 - 102 H C 178.864 - 102 H CA 60.540 - 102 H CB 29.469 - 102 H N 118.482 - 103 A HN 8.247 - 103 A C 177.591 - 103 A CA 55.190 - 103 A CB 17.912 - 103 A N 120.034 - 104 I HN 8.260 - 104 I C 179.137 - 104 I CA 62.747 - 104 I CB 36.800 - 104 I N 116.148 - 105 A HN 9.609 - 105 A C 179.708 - 105 A CA 55.320 - 105 A CB 20.057 - 105 A N 120.552 - 106 N HN 6.640 - 106 N C 172.151 - 106 N CA 54.979 - 106 N CB 39.768 - 106 N N 108.564 - 107 N HN 7.559 - 107 N C 176.117 - 107 N CA 53.529 - 107 N CB 41.836 - 107 N N 118.097 - 108 K HN 7.283 - 108 K C 177.500 - 108 K CA 61.325 - 108 K CB 32.384 - 108 K N 120.736 - 109 D HN 8.742 - 109 D C 176.996 - 109 D CA 56.066 - 109 D CB 39.937 - 109 D N 116.484 - 110 K HN 7.871 - 110 K C 177.031 - 110 K CA 56.284 - 110 K CB 34.083 - 110 K N 116.499 - 111 M HN 7.140 - 111 M C 175.051 - 111 M CA 53.291 - 111 M CB 34.520 - 111 M N 118.148 - 112 H HN 9.058 - 112 H C 173.517 - 112 H CA 54.093 - 112 H CB 31.499 - 112 H N 120.408 - 113 F HN 8.934 - 113 F C 176.773 - 113 F CA 57.120 - 113 F CB 41.356 - 113 F N 122.214 - 114 E HN 9.197 - 114 E C 178.116 - 114 E CA 55.669 - 114 E CB 30.490 - 114 E N 122.211 - 116 G C 174.395 - 116 G CA 44.500 - 117 S HN 7.402 - 117 S C 177.302 - 117 S CA 57.877 - 117 S CB 64.466 - 117 S N 112.291 - 118 T HN 9.070 - 118 T C 177.362 - 118 T CA 64.915 - 118 T CB 68.767 - 118 T N 125.828 - 119 L HN 7.722 - 119 L C 177.031 - 119 L CA 57.044 - 119 L CB 42.264 - 119 L N 121.845 - 120 K HN 7.859 - 120 K C 177.519 - 120 K CA 59.623 - 120 K CB 32.557 - 120 K N 120.027 - 121 K HN 6.963 - 121 K C 177.437 - 121 K CA 59.471 - 121 K CB 32.284 - 121 K N 116.833 - 122 F HN 7.794 - 122 F C 179.792 - 122 F CA 61.704 - 122 F CB 39.417 - 122 F N 119.140 - 123 L HN 8.538 - 123 L C 178.807 - 123 L CA 57.784 - 123 L CB 40.592 - 123 L N 120.152 - 124 E HN 8.193 - 124 E C 180.057 - 124 E CA 59.186 - 124 E CB 29.089 - 124 E N 119.121 - 125 E HN 8.298 - 125 E C 178.049 - 125 E CA 57.863 - 125 E CB 29.949 - 125 E N 116.365 - 126 S HN 7.564 - 126 S C 177.258 - 126 S CA 57.721 - 126 S CB 65.276 - 126 S N 109.251 - 127 V HN 7.295 - 127 V C 175.771 - 127 V CA 66.597 - 127 V CB 32.028 - 127 V N 125.913 - 128 S HN 8.297 - 128 S C 174.048 - 128 S CA 57.699 - 128 S CB 63.377 - 128 S N 115.371 - 129 M HN 6.772 - 129 M C 175.190 - 129 M CA 55.664 - 129 M CB 35.658 - 129 M N 120.754 - 130 S HN 8.882 - 130 S C 173.607 - 130 S CA 56.569 - 130 S CB 63.144 - 130 S N 116.569 - 131 P C 179.472 - 131 P CA 67.039 - 131 P CB 32.684 - 132 E HN 8.766 - 132 E C 179.050 - 132 E CA 60.134 - 132 E CB 29.230 - 132 E N 117.069 - 133 E HN 7.932 - 133 E C 180.114 - 133 E CA 59.175 - 133 E CB 29.641 - 133 E N 122.341 - 134 R HN 8.930 - 134 R C 177.447 - 134 R CA 60.067 - 134 R CB 31.075 - 134 R N 119.257 - 135 A HN 7.092 - 135 A C 179.680 - 135 A CA 55.257 - 135 A CB 19.261 - 135 A N 120.229 - 136 R HN 7.337 - 136 R C 178.726 - 136 R CA 58.756 - 136 R CB 29.912 - 136 R N 116.715 - 137 Y HN 8.602 - 137 Y C 178.833 - 137 Y CA 60.351 - 137 Y CB 38.699 - 137 Y N 121.359 - 138 L HN 8.377 - 138 L C 178.966 - 138 L CA 58.161 - 138 L CB 41.228 - 138 L N 117.996 - 139 E HN 7.882 - 139 E C 177.557 - 139 E CA 60.206 - 139 E CB 29.728 - 139 E N 116.751 - 140 N HN 7.244 - 140 N C 174.248 - 140 N CA 52.999 - 140 N CB 39.979 - 140 N N 113.113 - 141 Y HN 7.665 - 141 Y C 175.624 - 141 Y CA 58.313 - 141 Y CB 36.779 - 141 Y N 124.248 - 142 D HN 7.939 - 142 D C 176.678 - 142 D CA 56.696 - 142 D CB 40.832 - 142 D N 125.398 - 143 A HN 7.654 - 143 A C 178.212 - 143 A CA 53.709 - 143 A CB 18.884 - 143 A N 118.214 - 144 I HN 7.394 - 144 I C 174.575 - 144 I CA 60.805 - 144 I CB 38.366 - 144 I N 114.806 - 145 R HN 7.511 - 145 R C 175.431 - 145 R CA 55.497 - 145 R CB 31.145 - 145 R N 122.102 - 146 V HN 7.810 - 146 V C 176.155 - 146 V CA 62.542 - 146 V CB 32.539 - 146 V N 120.755 - 147 T HN 8.180 - 147 T C 174.126 - 147 T CA 61.623 - 147 T CB 70.027 - 147 T N 117.182 - 148 H C 174.810 - 148 H CA 56.053 - 148 H CB 30.753 - 149 E HN 8.433 - 149 E C 176.634 - 149 E CA 56.744 - 149 E CB 29.964 - 149 E N 122.588 - 150 T HN 8.217 - 150 T C 174.470 - 150 T CA 62.016 - 150 T CB 69.894 - 150 T N 115.457 - 151 S HN 8.284 - 151 S C 174.328 - 151 S CA 58.323 - 151 S CB 64.007 - 151 S N 117.804 - 152 A HN 8.266 - 152 A C 177.544 - 152 A CA 52.685 - 152 A CB 19.096 - 152 A N 125.476 - 153 H HN 8.200 - 153 H C 175.104 - 153 H CA 55.687 - 153 H CB 31.952 - 153 H N 117.794 - 157 T C 174.414 - 157 T CA 61.972 - 157 T CB 69.974 - 158 E HN 8.378 - 158 E C 175.735 - 158 E CA 56.244 - 158 E CB 30.413 - 158 E N 123.182 - 166 V HN 7.990 - 166 V C 175.139 - 166 V CA 61.768 - 166 V CB 33.424 - 166 V N 121.249 - 167 D HN 8.552 - 167 D C 174.583 - 167 D CA 53.852 - 167 D CB 40.932 - 167 D N 125.129 - 168 L HN 7.351 - 168 L C 174.636 - 168 L CA 53.785 - 168 L CB 44.193 - 168 L N 120.698 - 169 H C 172.681 - 169 H CA 53.846 - 169 H CB 34.587 - 170 F HN 6.146 - 170 F CA 55.824 - 170 F CB 44.410 - 170 F N 120.378 - 171 I HN 8.796 - 171 I C 173.681 - 171 I CA 60.065 - 171 I CB 43.525 - 171 I N 111.369 - 172 A HN 7.749 - 172 A C 175.599 - 172 A CA 50.382 - 172 A CB 22.962 - 172 A N 120.494 - 173 L HN 9.228 - 173 L C 176.319 - 173 L CA 54.229 - 173 L CB 44.143 - 173 L N 122.876 - 174 V HN 8.490 - 174 V C 172.756 - 174 V CA 59.250 - 174 V CB 36.304 - 174 V N 110.947 - 175 H HN 9.167 - 175 H C 174.854 - 175 H CA 53.648 - 175 H CB 30.140 - 175 H N 122.537 - 176 V HN 8.937 - 176 V C 175.877 - 176 V CA 62.195 - 176 V CB 35.371 - 176 V N 126.657 - 177 D HN 9.249 - 177 D C 175.914 - 177 D CA 55.244 - 177 D CB 40.003 - 177 D N 127.833 - 178 G HN 9.001 - 178 G C 174.757 - 178 G CA 44.833 - 178 G N 106.382 - 179 H HN 7.993 - 179 H C 171.355 - 179 H CA 54.903 - 179 H CB 31.744 - 179 H N 116.922 - 180 L HN 8.831 - 180 L C 174.479 - 180 L CA 53.156 - 180 L CB 42.609 - 180 L N 124.795 - 181 Y HN 9.303 - 181 Y C 175.399 - 181 Y CA 57.243 - 181 Y CB 41.081 - 181 Y N 122.926 - 182 E HN 9.374 - 182 E C 175.953 - 182 E CA 54.158 - 182 E CB 32.414 - 182 E N 122.282 - 183 L HN 9.744 - 183 L C 174.219 - 183 L CA 53.776 - 183 L CB 40.336 - 183 L N 129.516 - 184 D HN 9.618 - 184 D C 177.818 - 184 D CA 53.604 - 184 D CB 43.113 - 184 D N 128.924 - 185 G HN 9.309 - 185 G C 176.711 - 185 G CA 46.849 - 185 G N 112.393 - 186 R HN 9.201 - 186 R C 177.585 - 186 R CA 57.685 - 186 R CB 30.213 - 186 R N 120.287 - 187 K HN 8.054 - 187 K C 175.388 - 187 K CA 55.673 - 187 K CB 32.927 - 187 K N 119.932 - 190 P C 173.812 - 190 P CA 62.453 - 190 P CB 33.464 - 191 I HN 8.502 - 191 I C 175.581 - 191 I CA 58.301 - 191 I CB 38.587 - 191 I N 119.156 - 192 N HN 8.351 - 192 N C 176.073 - 192 N CA 52.315 - 192 N CB 38.289 - 192 N N 125.150 - 193 H HN 9.428 - 193 H C 175.353 - 193 H CA 57.602 - 193 H CB 31.758 - 193 H N 126.189 - 194 G HN 8.794 - 194 G C 172.889 - 194 G CA 43.328 - 194 G N 109.780 - 195 E HN 8.458 - 195 E C 176.958 - 195 E CA 56.990 - 195 E CB 30.631 - 195 E N 118.496 - 196 T HN 7.478 - 196 T C 171.495 - 196 T CA 60.557 - 196 T CB 68.021 - 196 T N 114.625 - 197 S HN 8.642 - 197 S C 173.167 - 197 S CA 56.230 - 197 S CB 67.312 - 197 S N 112.929 - 198 D HN 8.605 - 198 D C 178.401 - 198 D CA 57.617 - 198 D CB 40.369 - 198 D N 117.873 - 199 E HN 8.275 - 199 E C 178.387 - 199 E CA 59.039 - 199 E CB 30.188 - 199 E N 115.549 - 200 T HN 7.214 - 200 T C 173.686 - 200 T CA 61.245 - 200 T CB 68.882 - 200 T N 107.795 - 201 L HN 6.941 - 201 L C 178.230 - 201 L CA 58.383 - 201 L CB 40.729 - 201 L N 123.614 - 202 L HN 8.638 - 202 L C 177.308 - 202 L CA 59.005 - 202 L CB 40.774 - 202 L N 116.500 - 203 E HN 9.121 - 203 E C 179.771 - 203 E CA 61.805 - 203 E CB 27.979 - 203 E N 118.028 - 204 D HN 8.725 - 204 D C 179.335 - 204 D CA 57.271 - 204 D CB 39.120 - 204 D N 121.058 - 205 A HN 9.507 - 205 A C 180.570 - 205 A CA 54.949 - 205 A CB 18.131 - 205 A N 123.484 - 206 I HN 8.738 - 206 I C 178.038 - 206 I CA 62.405 - 206 I CB 34.814 - 206 I N 121.012 - 207 E HN 7.711 - 207 E C 179.699 - 207 E CA 59.668 - 207 E CB 28.649 - 207 E N 119.979 - 208 V HN 7.045 - 208 V C 178.044 - 208 V CA 66.979 - 208 V CB 30.682 - 208 V N 119.572 - 209 C HN 7.903 - 209 C C 176.971 - 209 C CA 63.869 - 209 C CB 26.467 - 209 C N 118.259 - 210 K HN 8.520 - 210 K C 179.082 - 210 K CA 60.079 - 210 K CB 32.084 - 210 K N 118.353 - 211 K HN 7.477 - 211 K C 179.673 - 211 K CA 59.209 - 211 K CB 31.612 - 211 K N 119.604 - 212 F HN 7.792 - 212 F C 178.838 - 212 F CA 60.264 - 212 F CB 38.089 - 212 F N 119.195 - 213 M HN 7.363 - 213 M C 178.533 - 213 M CA 58.780 - 213 M CB 32.843 - 213 M N 117.655 - 214 E HN 7.829 - 214 E C 177.983 - 214 E CA 58.147 - 214 E CB 29.686 - 214 E N 117.230 - 215 R HN 7.045 - 215 R C 175.824 - 215 R CA 57.520 - 215 R CB 30.513 - 215 R N 115.398 - 216 D HN 7.093 - 216 D C 173.514 - 216 D CA 51.471 - 216 D CB 41.650 - 216 D N 117.596 - 217 P C 177.670 - 217 P CA 64.672 - 217 P CB 32.261 - 218 D HN 8.419 - 218 D C 176.023 - 218 D CA 54.771 - 218 D CB 41.236 - 218 D N 117.113 - 219 E HN 7.844 - 219 E C 175.411 - 219 E CA 55.978 - 219 E CB 31.087 - 219 E N 121.393 - 220 L HN 8.281 - 220 L C 179.336 - 220 L CA 56.494 - 220 L CB 42.976 - 220 L N 122.218 - 221 R HN 8.291 - 221 R C 173.571 - 221 R CA 56.278 - 221 R CB 28.802 - 221 R N 122.518 - 222 F HN 7.744 - 222 F C 176.076 - 222 F CA 56.767 - 222 F CB 42.395 - 222 F N 119.255 - 223 N HN 8.836 - 223 N C 172.055 - 223 N CA 53.446 - 223 N CB 43.309 - 223 N N 119.788 - 224 A HN 9.256 - 224 A C 176.102 - 224 A CA 50.254 - 224 A CB 21.415 - 224 A N 124.739 - 225 I HN 8.819 - 225 I C 174.043 - 225 I CA 60.048 - 225 I CB 42.398 - 225 I N 113.834 - 226 A HN 9.177 - 226 A C 174.969 - 226 A CA 50.175 - 226 A CB 21.920 - 226 A N 124.806 - 227 L HN 8.789 - 227 L C 173.459 - 227 L CA 54.313 - 227 L CB 41.305 - 227 L N 125.057 - 228 S HN 8.581 - 228 S C 173.784 - 228 S CA 58.556 - 228 S CB 67.799 - 228 S N 124.992 - 229 A HN 7.947 - 229 A C 176.677 - 229 A CA 52.795 - 229 A CB 18.511 - 229 A N 128.076 - 230 A HN 7.506 - 230 A C 182.094 - 230 A CA 52.751 - 230 A CB 21.317 - 230 A N 131.224 - -S2 -13 0.898443601562 P -14 0.908828890887 E -15 0.920061277116 V -16 0.929778786274 T -17 0.922113746863 N -18 0.907806421419 Q -19 0.898308524617 F -20 0.899420086364 L -21 0.90017891394 K -22 0.861514773822 Q -23 0.764171544371 L -24 0.743632086635 G -25 0.758266152118 L -26 0.841133917204 H -27 0.852487971257 P -28 0.855702273114 N -29 0.862421696765 W -30 0.883888729617 Q -31 0.901878886267 F -32 0.894574317923 V -33 0.848080303443 D -34 0.803509704561 V -35 0.772523329234 Y -36 0.785727226481 G -37 0.798871518258 M -40 0.891047813265 E -41 0.884148672512 L -42 0.860942067879 L -43 0.810199957218 S -44 0.782623099993 M -45 0.775767354802 V -48 0.847990605488 P -49 0.84468547884 V -50 0.851675775713 C -51 0.866521860488 A -52 0.881421261816 V -57 0.837763023853 P -58 0.845752220103 I -59 0.873017116821 T -60 0.899324234505 E -61 0.910216569952 K -62 0.910294029149 Y -63 0.910630705668 E -64 0.912342209128 V -65 0.913161525538 F -66 0.913525916186 R -67 0.910598957762 T -68 0.909421627128 E -69 0.908158887002 E -70 0.911420566081 E -71 0.913417043027 E -72 0.910972057255 K -73 0.903365124423 I -74 0.87628186518 K -75 0.835501066972 S -76 0.804178721807 Q -77 0.794475504725 G -78 0.798822178498 Q -79 0.786007853544 D -80 0.771568371144 V -81 0.749773548989 T -82 0.743717825352 S -83 0.752492615537 S -84 0.802792642409 V -85 0.871782407943 Y -86 0.93066466249 F -87 0.943958064785 M -88 0.916832447993 K -89 0.865018348398 Q -98 0.872493228571 I -99 0.869232728149 G -100 0.888493557714 L -101 0.911543070693 I -102 0.92063692288 H -103 0.904308668474 A -104 0.900571050833 I -105 0.896869698966 A -106 0.901968469262 N -107 0.891395669893 N -108 0.883615859456 K -109 0.871509049546 D -110 0.848847864907 K -111 0.832177640727 M -112 0.80459974913 H -113 0.789741582337 F -114 0.766282703667 E -116 0.795281525478 G -117 0.834738143907 S -118 0.868547432082 T -119 0.869357394901 L -120 0.882815053991 K -121 0.894226071487 K -122 0.911401350642 F -123 0.903265584719 L -124 0.896638582092 E -125 0.885190572126 E -126 0.8762882205 S -127 0.859333338743 V -128 0.818481922401 S -129 0.812916331364 M -130 0.82611121149 S -131 0.880149274436 P -132 0.905892280181 E -133 0.914913322129 E -134 0.910175037342 R -135 0.905112196806 A -136 0.89930168766 R -137 0.894791800443 Y -138 0.88504824168 L -139 0.863188435337 E -140 0.849812186612 N -141 0.837976503034 Y -142 0.846727596136 D -143 0.815572241293 A -144 0.775950149359 I -145 0.67982980467 R -146 0.58383553237 V -147 0.517069636646 T -148 0.480545309564 H -149 0.401580645944 E -150 0.297702187769 T -151 0.289509160774 S -152 0.373516792093 A -153 0.555027036391 H -157 0.269261554067 T -158 0.272795937204 E -166 0.755928676572 V -167 0.804296036183 D -168 0.868753482098 L -169 0.905513294839 H -170 0.922529601538 F -171 0.91561626301 I -172 0.911509883556 A -173 0.898334802936 L -174 0.892626758972 V -175 0.85854034651 H -176 0.834536322489 V -177 0.81851487646 D -178 0.827705003473 G -179 0.839124261295 H -180 0.843123321774 L -181 0.855417564956 Y -182 0.87399983585 E -183 0.899290346084 L -184 0.903047995632 D -185 0.883494555446 G -186 0.849219215334 R -187 0.824368319015 K -190 0.852905985369 P -191 0.844889332389 I -192 0.831854820093 N -193 0.823997098387 H -194 0.825123282477 G -195 0.836869250291 E -196 0.869624935358 T -197 0.895083507239 S -198 0.907962444513 D -199 0.893070336149 E -200 0.880451254336 T -201 0.888498404215 L -202 0.909270137734 L -203 0.932096966152 E -204 0.92902106832 D -205 0.921479035376 A -206 0.915852244386 I -207 0.923860712142 E -208 0.930137081109 V -209 0.933531644313 C -210 0.926419287179 K -211 0.921086254478 K -212 0.909513447102 F -213 0.89430860058 M -214 0.869804389222 E -215 0.836861958259 R -216 0.817086334617 D -217 0.786403626705 P -218 0.779009479436 D -219 0.759352911071 E -220 0.773317744519 L -221 0.790313074935 R -222 0.831841031371 F -223 0.866169959277 N -224 0.893938323337 A -225 0.906117722791 I -226 0.904200630818 A -227 0.871360338751 L -228 0.841067837074 S -229 0.815088974216 A -230 0.813191395231 A - -pH -7.00 diff --git a/train_model/shifts/15162.tab b/train_model/shifts/15162.tab deleted file mode 100644 index 9d1c778..0000000 --- a/train_model/shifts/15162.tab +++ /dev/null @@ -1,755 +0,0 @@ -REMARK 2 D C 175.870 36.353 21.502 -REMARK 2 D CA 54.430 36.353 21.502 -REMARK 2 D CB 40.920 36.353 21.502 -REMARK 32 D HN 8.280 36.913 21.502 -REMARK 32 D C 176.420 36.913 21.502 -REMARK 32 D CA 54.380 36.913 21.502 -REMARK 32 D CB 41.380 36.913 21.502 -REMARK 32 D N 122.297 36.913 21.502 -REMARK 33 R HN 8.350 37.107 21.502 -REMARK 33 R C 177.400 37.107 21.502 -REMARK 33 R CA 56.960 37.107 21.502 -REMARK 33 R CB 30.010 37.107 21.502 -REMARK 33 R N 122.257 37.107 21.502 -REMARK 47 G HN 8.310 35.480 21.502 -REMARK 47 G C 174.720 35.480 21.502 -REMARK 47 G CA 45.710 35.480 21.502 -REMARK 47 G N 109.087 35.480 21.502 -REMARK 48 T HN 8.060 40.970 21.502 -REMARK 48 T C 175.020 40.970 21.502 -REMARK 48 T CA 62.170 40.970 21.502 -REMARK 48 T CB 69.950 40.970 21.502 -REMARK 48 T N 113.237 40.970 21.502 -REMARK 50 T HN 8.220 49.390 21.502 -REMARK 50 T C 174.720 49.390 21.502 -REMARK 50 T CA 62.310 49.390 21.502 -REMARK 50 T CB 69.940 49.390 21.502 -REMARK 50 T N 114.637 49.390 21.502 -REMARK 51 G HN 8.370 44.910 21.502 -REMARK 51 G C 175.160 44.910 21.502 -REMARK 51 G CA 45.540 44.910 21.502 -REMARK 51 G N 110.587 44.910 21.502 -REMARK 52 F HN 8.100 36.193 21.502 -REMARK 52 F C 175.400 36.193 21.502 -REMARK 52 F CA 58.010 36.193 21.502 -REMARK 52 F CB 39.720 36.193 21.502 -REMARK 52 F N 120.207 36.193 21.502 - -DATA SEQUENCE NDDKLYRADS RPPDEIKQSG GLMPRGQSDY FDRGTQMNIN LYDHARGTQT -DATA SEQUENCE GFVRHDDGYV STSISLRSAH LVGQTILSGH STYYIYVIAT APNMFNVNDV -DATA SEQUENCE LGAYSPHPDE QDVSALGGIP YSQIVGWYRV HFGVLDEQLH RNRGYRDRYY -DATA SEQUENCE SNLDIAPAAD GYGLAGF -DATA SEQUENCE SNLDIAPAAD GYGLAGF - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 D HN 8.290 - 3 D C 175.920 - 3 D CA 54.954 - 3 D CB 41.100 - 3 D N 120.807 - 4 K HN 7.910 - 4 K C 175.190 - 4 K CA 54.704 - 4 K CB 34.300 - 4 K N 119.717 - 5 L HN 8.590 - 5 L C 175.750 - 5 L CA 53.504 - 5 L CB 45.140 - 5 L N 118.987 - 6 Y HN 8.460 - 6 Y C 176.030 - 6 Y CA 57.354 - 6 Y CB 43.000 - 6 Y N 115.577 - 7 R HN 9.320 - 7 R C 175.100 - 7 R CA 54.614 - 7 R CB 34.170 - 7 R N 122.157 - 8 A HN 9.400 - 8 A C 177.060 - 8 A CA 52.214 - 8 A CB 18.270 - 8 A N 133.337 - 9 D HN 10.160 - 9 D C 174.560 - 9 D CA 54.844 - 9 D CB 48.400 - 9 D N 121.827 - 10 S HN 8.720 - 10 S C 175.070 - 10 S CA 60.304 - 10 S CB 62.780 - 10 S N 119.537 - 11 R HN 9.600 - 11 R CA 55.204 - 11 R CB 30.020 - 11 R N 127.927 - 13 P C 178.770 - 13 P CA 66.174 - 13 P CB 31.200 - 14 D HN 8.530 - 14 D C 178.790 - 14 D CA 57.134 - 14 D CB 39.700 - 14 D N 114.137 - 15 E HN 7.180 - 15 E C 179.020 - 15 E CA 59.124 - 15 E CB 28.990 - 15 E N 121.947 - 16 I HN 7.400 - 16 I C 173.800 - 16 I CA 62.344 - 16 I CB 34.980 - 16 I N 119.937 - 18 Q HN 7.460 - 18 Q C 178.230 - 18 Q CA 58.914 - 18 Q CB 28.110 - 18 Q N 118.237 - 19 S HN 7.940 - 19 S C 173.550 - 19 S CA 60.514 - 19 S CB 64.240 - 19 S N 112.837 - 20 G HN 7.590 - 20 G C 174.930 - 20 G CA 45.284 - 20 G N 106.637 - 21 G HN 8.080 - 21 G C 171.690 - 21 G CA 44.754 - 21 G N 105.737 - 22 L HN 8.510 - 22 L C 175.160 - 22 L CA 54.294 - 22 L CB 43.510 - 22 L N 120.557 - 23 M HN 8.420 - 23 M CA 52.334 - 23 M CB 31.130 - 23 M N 122.727 - 25 R C 179.530 - 25 R CA 57.204 - 25 R CB 31.070 - 26 G HN 8.650 - 26 G C 175.690 - 26 G CA 47.774 - 26 G N 108.887 - 27 Q HN 8.530 - 27 Q C 177.520 - 27 Q CA 57.614 - 27 Q CB 29.890 - 27 Q N 116.987 - 30 Y HN 7.980 - 30 Y C 175.540 - 30 Y CA 58.284 - 30 Y CB 39.070 - 30 Y N 120.837 - 31 F HN 7.980 - 31 F C 175.080 - 31 F CA 58.184 - 31 F CB 39.640 - 31 F N 121.317 - 34 G HN 8.480 - 34 G C 174.980 - 34 G CA 46.154 - 34 G N 108.577 - 35 T HN 7.980 - 35 T C 175.060 - 35 T CA 62.614 - 35 T CB 69.910 - 35 T N 113.237 - 36 Q HN 8.370 - 36 Q C 176.060 - 36 Q CA 56.614 - 36 Q CB 28.910 - 36 Q N 121.737 - 37 M HN 8.270 - 37 M C 176.090 - 37 M CA 56.114 - 37 M CB 32.750 - 37 M N 120.337 - 38 N HN 8.420 - 38 N C 175.530 - 38 N CA 54.014 - 38 N CB 38.910 - 38 N N 119.337 - 40 N HN 8.020 - 40 N C 175.830 - 40 N CA 58.514 - 40 N CB 38.510 - 40 N N 118.937 - 41 L HN 8.080 - 41 L C 178.170 - 41 L CA 58.314 - 41 L CB 40.940 - 41 L N 121.437 - 42 Y HN 8.260 - 42 Y C 174.320 - 42 Y CA 59.314 - 42 Y N 116.707 - 43 D HN 8.040 - 43 D C 177.520 - 43 D CA 55.414 - 43 D CB 42.010 - 43 D N 123.237 - 44 H HN 8.310 - 44 H C 175.790 - 44 H CA 57.414 - 44 H CB 30.110 - 44 H N 124.137 - 45 A HN 8.220 - 45 A C 178.360 - 45 A CA 53.414 - 45 A CB 18.810 - 45 A N 123.257 - 46 R HN 8.140 - 46 R C 177.320 - 46 R CA 56.934 - 46 R CB 30.360 - 46 R N 119.137 - 49 Q HN 8.500 - 49 Q C 176.420 - 49 Q CA 56.414 - 49 Q CB 29.210 - 49 Q N 122.337 - 53 V HN 8.030 - 53 V C 175.270 - 53 V CA 62.104 - 53 V CB 33.130 - 53 V N 122.637 - 54 R HN 8.380 - 54 R C 176.640 - 54 R CA 56.214 - 54 R CB 30.930 - 54 R N 124.827 - 55 H HN 8.380 - 55 H C 176.720 - 55 H CA 56.234 - 55 H CB 30.910 - 55 H N 124.837 - 56 D HN 8.480 - 56 D C 174.670 - 56 D CA 54.044 - 56 D CB 38.640 - 56 D N 117.637 - 57 D HN 8.490 - 57 D C 176.550 - 57 D CA 54.684 - 57 D CB 41.110 - 57 D N 120.547 - 58 G HN 8.420 - 58 G C 176.620 - 58 G CA 45.824 - 58 G N 108.587 - 59 Y HN 8.040 - 59 Y C 178.230 - 59 Y CA 55.454 - 59 Y CB 42.010 - 59 Y N 114.667 - 60 V HN 8.040 - 60 V C 175.720 - 60 V CA 58.544 - 60 V CB 38.530 - 60 V N 119.037 - 61 S HN 8.190 - 61 S CA 58.574 - 61 S CB 63.730 - 61 S N 117.047 - 62 T C 175.220 - 63 S C 175.220 - 65 S HN 7.980 - 65 S CA 55.864 - 65 S CB 63.730 - 65 S N 120.257 - 68 S C 176.960 - 68 S CA 62.694 - 69 A HN 8.020 - 69 A C 179.720 - 69 A CA 55.294 - 69 A CB 19.440 - 69 A N 124.707 - 70 H HN 8.590 - 70 H C 177.070 - 70 H CA 58.314 - 70 H CB 31.660 - 70 H N 119.577 - 71 L HN 8.550 - 71 L C 176.020 - 71 L CA 58.714 - 71 L N 122.837 - 72 V HN 8.200 - 72 V CB 31.050 - 72 V N 119.737 - 73 G HN 8.340 - 73 G C 176.820 - 73 G CA 47.014 - 73 G N 115.637 - 74 Q HN 8.460 - 74 Q C 179.470 - 74 Q CA 54.114 - 74 Q N 117.337 - 75 T HN 7.980 - 75 T C 176.820 - 75 T CA 62.574 - 75 T CB 69.900 - 75 T N 114.647 - 76 I HN 8.100 - 76 I C 176.020 - 76 I CA 62.024 - 76 I CB 38.570 - 76 I N 124.357 - 77 L HN 8.480 - 77 L C 177.500 - 77 L CA 53.964 - 77 L CB 38.880 - 77 L N 121.247 - 78 S HN 7.260 - 78 S C 175.930 - 78 S CA 61.214 - 78 S CB 63.070 - 78 S N 113.497 - 79 G HN 8.830 - 79 G C 174.340 - 79 G CA 45.464 - 79 G N 110.077 - 80 H HN 8.400 - 80 H C 176.480 - 80 H CA 56.624 - 80 H CB 29.430 - 80 H N 119.837 - 81 S HN 8.490 - 81 S C 174.820 - 81 S CA 59.324 - 81 S CB 63.710 - 81 S N 116.337 - 82 T HN 7.980 - 82 T C 173.990 - 82 T CA 62.314 - 82 T CB 71.810 - 82 T N 116.437 - 83 Y HN 8.640 - 83 Y C 169.930 - 83 Y CA 57.414 - 83 Y CB 38.910 - 83 Y N 121.937 - 84 Y HN 8.580 - 84 Y C 174.950 - 84 Y CA 57.314 - 84 Y CB 42.910 - 84 Y N 116.737 - 85 I HN 9.290 - 85 I C 176.070 - 85 I CA 60.914 - 85 I CB 39.810 - 85 I N 119.237 - 86 Y HN 9.340 - 86 Y C 174.840 - 86 Y CA 60.714 - 86 Y CB 40.410 - 86 Y N 126.437 - 87 V HN 9.180 - 87 V C 175.320 - 87 V CA 62.114 - 87 V CB 32.010 - 87 V N 123.337 - 88 I HN 9.430 - 88 I C 174.950 - 88 I CA 60.814 - 88 I CB 41.240 - 88 I N 129.437 - 89 A HN 8.590 - 89 A C 177.200 - 89 A CA 52.514 - 89 A CB 21.050 - 89 A N 128.037 - 90 T HN 8.150 - 90 T C 174.170 - 90 T CA 61.864 - 90 T CB 70.200 - 90 T N 112.637 - 91 A HN 8.170 - 91 A CA 51.004 - 91 A CB 18.610 - 91 A N 125.437 - 93 N HN 8.150 - 93 N C 175.100 - 93 N CA 55.654 - 93 N CB 38.910 - 93 N N 127.547 - 96 N HN 8.280 - 96 N C 176.420 - 96 N CA 54.614 - 96 N CB 41.290 - 96 N N 122.297 - 97 V HN 8.350 - 97 V C 174.740 - 97 V CB 30.140 - 97 V N 122.237 - 98 N HN 8.420 - 98 N C 175.860 - 98 N CA 54.874 - 98 N CB 41.060 - 98 N N 121.917 - 99 D HN 8.300 - 99 D C 176.570 - 99 D CA 54.954 - 99 D CB 41.100 - 99 D N 120.737 - 100 V HN 8.020 - 100 V C 176.840 - 100 V CA 63.244 - 100 V CB 32.250 - 100 V N 119.787 - 101 L HN 8.270 - 101 L C 178.320 - 101 L CA 56.004 - 101 L CB 41.610 - 101 L N 123.697 - 102 G HN 8.250 - 102 G C 175.760 - 102 G CA 45.834 - 102 G N 109.457 - 103 A HN 8.120 - 103 A C 177.870 - 103 A CA 52.934 - 103 A CB 19.210 - 103 A N 123.337 - 104 Y HN 8.260 - 104 Y C 174.900 - 104 Y CA 54.914 - 104 Y CB 41.210 - 104 Y N 118.937 - 105 S HN 7.870 - 105 S CA 61.114 - 105 S CB 64.410 - 105 S N 116.037 - 120 P C 176.820 - 120 P CA 63.214 - 120 P CB 32.710 - 121 Y HN 8.110 - 121 Y C 176.420 - 121 Y CA 62.014 - 121 Y CB 38.610 - 121 Y N 124.337 - 122 S HN 8.580 - 122 S C 175.020 - 122 S CA 60.214 - 122 S CB 62.760 - 122 S N 109.737 - 123 Q HN 9.600 - 123 Q C 175.120 - 123 Q CA 55.214 - 123 Q CB 30.010 - 123 Q N 127.837 - 124 I HN 7.700 - 124 I C 175.220 - 124 I CA 61.814 - 124 I CB 37.210 - 124 I N 120.137 - 125 V HN 8.470 - 125 V C 177.480 - 125 V CA 60.334 - 125 V CB 39.850 - 126 G HN 7.930 - 126 G C 170.150 - 126 G CA 46.334 - 126 G N 103.907 - 127 W HN 8.300 - 127 W C 173.920 - 127 W CA 56.054 - 127 W CB 30.820 - 127 W N 117.117 - 128 Y HN 9.070 - 128 Y C 175.790 - 128 Y CA 56.444 - 128 Y CB 41.470 - 128 Y N 116.857 - 129 R HN 8.260 - 129 R C 174.010 - 129 R CA 56.154 - 129 R CB 32.750 - 129 R N 124.387 - 130 V HN 8.260 - 130 V C 174.910 - 130 V CA 61.314 - 130 V CB 30.890 - 130 V N 124.387 - 131 H HN 8.140 - 131 H C 175.560 - 131 H CA 54.474 - 131 H CB 32.300 - 131 H N 125.647 - 132 F HN 9.640 - 132 F C 176.620 - 132 F CA 59.394 - 132 F CB 36.290 - 132 F N 129.627 - 133 G HN 8.530 - 133 G C 174.720 - 133 G CA 45.694 - 133 G N 110.137 - 134 V HN 7.870 - 134 V C 176.120 - 134 V CA 62.554 - 134 V CB 31.970 - 134 V N 124.037 - 135 L HN 8.710 - 135 L C 175.420 - 135 L CA 55.914 - 135 L CB 41.710 - 135 L N 133.137 - 136 D HN 8.500 - 136 D C 177.120 - 136 D CA 54.114 - 136 D CB 41.250 - 136 D N 129.537 - 137 E HN 8.540 - 137 E C 173.930 - 137 E CA 58.314 - 137 E CB 29.250 - 137 E N 123.257 - 138 Q HN 8.200 - 138 Q C 175.620 - 138 Q CA 55.844 - 138 Q CB 28.930 - 138 Q N 119.937 - 139 L HN 8.300 - 139 L C 176.410 - 139 L CA 55.614 - 139 L CB 40.910 - 139 L N 129.667 - 140 H HN 8.360 - 140 H C 174.320 - 140 H CA 55.304 - 140 H CB 29.160 - 140 H N 128.277 - 141 R HN 8.300 - 141 R C 175.680 - 141 R CA 56.064 - 141 R CB 29.500 - 141 R N 122.857 - 142 N HN 7.590 - 142 N CA 52.084 - 142 N CB 38.660 - 142 N N 119.937 - 149 Y C 174.420 - 150 Y HN 8.400 - 150 Y C 175.720 - 150 Y CA 54.014 - 150 Y CB 38.710 - 150 Y N 120.737 - 151 S HN 8.190 - 151 S C 174.220 - 151 S CA 58.614 - 151 S CB 64.110 - 151 S N 117.037 - 152 N HN 8.400 - 152 N C 175.320 - 152 N CA 53.914 - 152 N CB 38.710 - 152 N N 120.537 - 153 L HN 8.130 - 153 L C 177.320 - 153 L CA 55.764 - 153 L CB 41.940 - 153 L N 121.557 - 154 D HN 8.240 - 154 D C 176.120 - 154 D CA 55.014 - 154 D CB 41.110 - 154 D N 120.637 - 155 I HN 7.870 - 155 I C 175.820 - 155 I CA 61.014 - 155 I CB 38.630 - 155 I N 120.037 - 156 A HN 8.350 - 156 A CA 51.014 - 156 A CB 18.030 - 156 A N 129.337 - 157 P C 176.130 - 157 P CA 63.024 - 157 P CB 34.110 - 158 A HN 8.530 - 158 A C 177.970 - 158 A CA 53.164 - 158 A CB 19.130 - 158 A N 125.047 - 159 A HN 8.380 - 159 A C 177.820 - 159 A CA 52.934 - 159 A CB 18.710 - 159 A N 123.537 - 160 D HN 8.260 - 160 D C 176.970 - 160 D CA 54.914 - 160 D CB 41.180 - 160 D N 118.917 - 161 G HN 8.240 - 161 G C 174.420 - 161 G CA 45.694 - 161 G N 108.737 - 162 Y HN 8.140 - 162 Y C 176.830 - 162 Y CA 58.954 - 162 Y CB 38.550 - 162 Y N 120.087 - 163 G HN 8.370 - 163 G C 174.420 - 163 G CA 45.844 - 163 G N 110.587 - 164 L HN 8.040 - 164 L C 177.540 - 164 L CA 55.534 - 164 L CB 42.040 - 164 L N 121.417 - 165 A HN 8.320 - 165 A C 178.160 - 165 A CA 53.134 - 165 A CB 19.100 - 165 A N 124.137 - 166 G HN 8.220 - 166 G C 173.090 - 166 G CA 45.514 - 166 G N 107.807 - 167 F HN 7.620 - 167 F CA 59.494 - 167 F CB 40.120 - 167 F N 124.427 - -S2 -3 0.844985984945 D -4 0.843545894625 K -5 0.848262827502 L -6 0.844106929044 Y -7 0.862576983563 R -8 0.872708872108 A -9 0.891072172356 D -10 0.869408589938 S -11 0.862911534498 R -13 0.894731408852 P -14 0.91326170422 D -15 0.914030130809 E -16 0.908727638577 I -18 0.880030738609 Q -19 0.840189467715 S -20 0.802912308253 G -21 0.796537650064 G -22 0.811587340015 L -23 0.827955053855 M -25 0.813739886969 R -26 0.794668755305 G -27 0.748722797021 Q -30 0.399679229054 Y -31 0.389603114998 F -34 0.441637831747 G -35 0.403653127766 T -36 0.365321913917 Q -37 0.425971259258 M -38 0.552425946848 N -40 0.864495701577 N -41 0.878473462871 L -42 0.877946713058 Y -43 0.869600969862 D -44 0.815636327624 H -45 0.677336329118 A -46 0.535922474251 R -49 0.22411672711 Q -53 0.634259768754 V -54 0.667704405851 R -55 0.742083676803 H -56 0.768662517303 D -57 0.822323219255 D -58 0.855932877336 G -59 0.882785793811 Y -60 0.847395222391 V -61 0.67964657861 S -62 0.637415070079 T -63 0.642978583226 S -65 0.849533774026 S -68 0.906846426823 S -69 0.900958906843 A -70 0.89708602975 H -71 0.885604822251 L -72 0.877021231145 V -73 0.860669723412 G -74 0.823083638687 Q -75 0.770934373211 T -76 0.756005162791 I -77 0.764206279611 L -78 0.788042163479 S -79 0.717867110299 G -80 0.678762191328 H -81 0.676390800794 S -82 0.753409477699 T -83 0.82315002898 Y -84 0.851876104306 Y -85 0.846313429025 I -86 0.843414894091 Y -87 0.818119038856 V -88 0.773325545726 I -89 0.590369386491 A -90 0.490261355245 T -91 0.484589944845 A -93 0.752753721921 N -96 0.823438687892 N -97 0.828796953981 V -98 0.809839453955 N -99 0.773982591787 D -100 0.703368351788 V -101 0.644906507417 L -102 0.653429349391 G -103 0.710802833542 A -104 0.814784410392 Y -105 0.864199888856 S -120 0.559476556748 P -121 0.746483101467 Y -122 0.800009178979 S -123 0.83333010871 Q -124 0.851771886741 I -125 0.88709533613 V -126 0.8946742559 G -127 0.873794807582 W -128 0.841946961999 Y -129 0.816464413734 R -130 0.819476227581 V -131 0.823790591659 H -132 0.801287614246 F -133 0.738880159205 G -134 0.727486385464 V -135 0.75810111514 L -136 0.812369174226 D -137 0.791525468376 E -138 0.68919007398 Q -139 0.624225600996 L -140 0.599186976907 H -141 0.645533994805 R -142 0.701001783521 N -149 0.857990966236 Y -150 0.771989783569 Y -151 0.494747108785 S -152 0.464052750315 N -153 0.459636009993 L -154 0.649256862805 D -155 0.609192148517 I -156 0.582241534819 A -157 0.520933700475 P -158 0.558321139254 A -159 0.594870008984 A -160 0.680944792874 D -161 0.596365914031 G -162 0.486145162873 Y -163 0.375088531206 G -164 0.34211742035 L -165 0.402043638009 A -166 0.518595606408 G -167 0.644695282852 F - -pH -7.20 diff --git a/train_model/shifts/15170.tab b/train_model/shifts/15170.tab deleted file mode 100644 index 59275ed..0000000 --- a/train_model/shifts/15170.tab +++ /dev/null @@ -1,1231 +0,0 @@ -REMARK 67 K HN 8.177 24.767 15.444 -REMARK 67 K CA 58.730 24.767 15.444 -REMARK 67 K CB 31.680 24.767 15.444 -REMARK 67 K N 118.090 24.767 15.444 -REMARK 207 I HN 8.554 27.560 15.444 -REMARK 207 I CA 59.470 27.560 15.444 -REMARK 207 I CB 40.000 27.560 15.444 -REMARK 207 I N 129.050 27.560 15.444 -REMARK 208 D HN 8.611 29.773 15.444 -REMARK 208 D CA 53.190 29.773 15.444 -REMARK 208 D CB 41.700 29.773 15.444 -REMARK 208 D N 127.880 29.773 15.444 -REMARK 209 R HN 8.872 28.637 15.444 -REMARK 209 R CB 30.660 28.637 15.444 -REMARK 209 R N 124.760 28.637 15.444 -REMARK 210 K CA 57.080 28.313 15.444 -REMARK 210 K CB 31.440 28.313 15.444 -REMARK 211 D HN 8.788 26.287 15.444 -REMARK 211 D CA 52.770 26.287 15.444 -REMARK 211 D CB 38.800 26.287 15.444 -REMARK 211 D N 117.910 26.287 15.444 -REMARK 212 L HN 6.690 25.413 15.444 -REMARK 212 L CA 55.900 25.413 15.444 -REMARK 212 L CB 42.070 25.413 15.444 -REMARK 212 L N 121.020 25.413 15.444 -REMARK 213 V HN 9.149 25.803 15.444 -REMARK 213 V CA 61.830 25.803 15.444 -REMARK 213 V CB 33.980 25.803 15.444 -REMARK 213 V N 131.260 25.803 15.444 -REMARK 214 M HN 8.584 27.823 15.444 -REMARK 214 M CA 53.660 27.823 15.444 -REMARK 214 M CB 29.660 27.823 15.444 -REMARK 214 M N 125.430 27.823 15.444 -REMARK 215 T HN 8.964 29.530 15.444 -REMARK 215 T CA 62.330 29.530 15.444 -REMARK 215 T CB 69.330 29.530 15.444 -REMARK 215 T N 118.140 29.530 15.444 -REMARK 216 N HN 8.044 28.840 15.444 -REMARK 216 N CA 52.530 28.840 15.444 -REMARK 216 N CB 42.540 28.840 15.444 -REMARK 216 N N 121.550 28.840 15.444 -REMARK 217 Q HN 8.095 26.427 15.444 -REMARK 217 Q CA 55.060 26.427 15.444 -REMARK 217 Q CB 29.780 26.427 15.444 -REMARK 217 Q N 119.200 26.427 15.444 -REMARK 220 E HN 8.309 25.147 15.444 -REMARK 220 E CA 57.420 25.147 15.444 -REMARK 220 E CB 30.520 25.147 15.444 -REMARK 220 E N 119.710 25.147 15.444 - -DATA SEQUENCE MIEIKDKQLT GLRFIDLFAG LGGFRLALES CGAECVYSNE WDKYAQEVYE -DATA SEQUENCE MNFGEKPEGD ITQVNEKTIP DHDILCAGFP CQAFSISGKQ KGFEDSRGTL -DATA SEQUENCE FFDIARIVRE KKPKVVFMEN VKNFASHDNG NTLEVVKNTM NELDYSFHAK -DATA SEQUENCE VLNALDYGIP QKRERIYMIC FRNDLNIQNF QFPKPFELNT FVKDLLLPDS -DATA SEQUENCE EVEHLVIDRK DLVMTNQEIE QTTPKTVRLG IVGKGGQGER IYSTRGIAIT -DATA SEQUENCE LSAYGGGIFA KTGGYLVNGK TRKLHPRECA RVMGYPDSYK VHPSTSQAYK -DATA SEQUENCE QFGNSVVINV LQYIAYNIGS SLNLEHHHHH H - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 8 Q CA 57.590 - 8 Q CB 30.300 - 9 L HN 8.136 - 9 L CA 53.290 - 9 L CB 41.670 - 9 L N 114.440 - 10 T HN 7.168 - 10 T CA 65.370 - 10 T CB 69.280 - 10 T N 115.960 - 11 G HN 8.759 - 11 G CA 44.470 - 11 G N 116.480 - 12 L HN 7.964 - 12 L CA 54.200 - 12 L CB 42.730 - 12 L N 120.420 - 13 R HN 9.917 - 13 R CA 54.270 - 13 R CB 33.910 - 13 R N 122.170 - 14 F HN 9.748 - 14 F CA 54.870 - 14 F CB 44.860 - 14 F N 122.570 - 18 F CA 58.750 - 18 F CB 35.380 - 19 A HN 8.602 - 19 A CA 56.990 - 19 A CB 20.200 - 19 A N 119.390 - 20 G HN 10.039 - 20 G CA 46.710 - 20 G N 110.460 - 21 L HN 7.805 - 21 L CA 54.850 - 21 L CB 42.490 - 21 L N 122.390 - 22 G HN 9.338 - 22 G CA 46.530 - 22 G N 105.280 - 23 G HN 7.875 - 23 G CA 48.280 - 23 G N 110.950 - 24 F HN 9.210 - 24 F CA 62.510 - 24 F N 117.400 - 25 R CA 58.850 - 26 L HN 8.336 - 26 L CA 57.890 - 26 L CB 42.970 - 26 L N 118.380 - 27 A HN 7.662 - 27 A CA 55.030 - 27 A CB 19.430 - 27 A N 118.340 - 28 L HN 8.551 - 28 L N 121.830 - 30 S CA 59.300 - 31 C HN 6.922 - 31 C CA 58.540 - 31 C CB 29.590 - 31 C N 122.890 - 32 G HN 8.547 - 32 G CA 44.340 - 32 G N 111.280 - 33 A HN 7.218 - 33 A CA 52.050 - 33 A CB 20.730 - 33 A N 122.860 - 34 E HN 8.689 - 34 E CA 54.470 - 34 E CB 33.250 - 34 E N 119.750 - 35 C HN 9.705 - 35 C CA 58.250 - 35 C CB 27.580 - 35 C N 130.090 - 36 V HN 8.439 - 36 V CA 60.670 - 36 V CB 32.910 - 36 V N 119.920 - 37 Y HN 7.326 - 37 Y CA 59.900 - 37 Y CB 40.470 - 37 Y N 121.300 - 38 S HN 7.275 - 38 S CA 56.560 - 38 S CB 67.000 - 38 S N 122.050 - 39 N HN 7.825 - 39 N CA 53.610 - 39 N CB 44.330 - 39 N N 120.020 - 40 E HN 8.848 - 40 E CA 56.530 - 40 E CB 32.460 - 40 E N 128.570 - 41 W HN 7.602 - 41 W CA 55.330 - 41 W CB 29.800 - 41 W N 125.750 - 42 D HN 10.429 - 42 D CA 54.650 - 42 D CB 43.010 - 42 D N 129.440 - 43 K HN 8.518 - 43 K CA 59.110 - 43 K CB 32.120 - 43 K N 127.710 - 44 Y HN 7.335 - 44 Y CA 59.790 - 44 Y CB 36.310 - 44 Y N 119.070 - 45 A HN 8.634 - 45 A CA 55.080 - 45 A CB 16.970 - 45 A N 126.240 - 46 Q HN 8.828 - 46 Q CA 59.960 - 46 Q CB 28.470 - 46 Q N 115.770 - 47 E HN 7.541 - 47 E CA 59.510 - 47 E CB 30.050 - 47 E N 117.880 - 48 V HN 7.673 - 48 V CA 64.760 - 48 V CB 33.010 - 48 V N 120.770 - 49 Y HN 9.116 - 49 Y CA 62.550 - 49 Y CB 39.230 - 49 Y N 129.290 - 50 E HN 8.574 - 50 E CA 59.870 - 50 E CB 29.580 - 50 E N 120.500 - 51 M HN 7.852 - 51 M CA 59.080 - 51 M CB 33.770 - 51 M N 118.840 - 52 N HN 7.124 - 52 N CA 56.000 - 52 N CB 41.300 - 52 N N 114.160 - 53 F HN 8.747 - 53 F CA 57.990 - 53 F CB 39.470 - 53 F N 116.070 - 54 G HN 8.179 - 54 G CA 45.590 - 54 G N 108.640 - 55 E HN 6.912 - 55 E CA 53.820 - 55 E CB 33.070 - 55 E N 115.520 - 56 K HN 8.545 - 56 K N 123.010 - 57 P CA 62.660 - 57 P CB 33.300 - 58 E HN 7.184 - 58 E CA 56.860 - 58 E CB 29.880 - 58 E N 121.600 - 59 G HN 7.667 - 59 G CA 43.220 - 59 G N 106.650 - 60 D HN 7.552 - 60 D CA 54.410 - 60 D CB 42.230 - 60 D N 110.990 - 61 I HN 9.447 - 61 I CA 61.990 - 61 I CB 37.330 - 61 I N 132.850 - 62 T HN 8.098 - 62 T CA 64.220 - 62 T CB 69.470 - 62 T N 112.640 - 63 Q HN 7.465 - 63 Q CA 54.320 - 63 Q CB 29.560 - 63 Q N 117.360 - 64 V HN 7.272 - 64 V CA 62.580 - 64 V CB 33.010 - 64 V N 122.810 - 65 N HN 9.054 - 65 N CA 54.120 - 65 N CB 39.100 - 65 N N 128.330 - 66 E HN 10.180 - 66 E CA 59.130 - 66 E CB 28.200 - 66 E N 129.820 - 68 T HN 7.595 - 68 T CA 61.730 - 68 T CB 69.640 - 68 T N 107.950 - 69 I HN 6.575 - 69 I CA 56.930 - 69 I CB 37.090 - 69 I N 125.820 - 77 A HN 6.731 - 77 A CA 53.750 - 77 A CB 23.330 - 77 A N 120.790 - 78 G HN 8.882 - 78 G CA 45.750 - 78 G N 118.190 - 79 F HN 5.961 - 79 F CA 52.900 - 79 F CB 38.800 - 79 F N 113.840 - 80 P CA 62.740 - 80 P CB 32.070 - 81 C HN 8.439 - 81 C CA 59.900 - 81 C CB 25.170 - 81 C N 125.460 - 82 Q HN 8.750 - 82 Q CA 54.620 - 82 Q CB 29.600 - 82 Q N 131.100 - 83 A HN 8.093 - 83 A CA 51.350 - 83 A CB 18.670 - 83 A N 120.940 - 84 F HN 9.538 - 84 F CA 56.980 - 84 F CB 39.830 - 84 F N 122.440 - 85 S HN 9.122 - 85 S CA 57.450 - 85 S CB 62.780 - 85 S N 119.490 - 86 I HN 7.958 - 86 I CA 61.200 - 86 I CB 38.720 - 86 I N 124.270 - 87 S HN 8.659 - 87 S CA 58.560 - 87 S CB 64.430 - 87 S N 121.940 - 88 G HN 8.410 - 88 G CA 44.610 - 88 G N 112.850 - 89 K HN 8.224 - 89 K CA 56.810 - 89 K CB 33.010 - 89 K N 120.380 - 90 Q HN 8.248 - 90 Q CA 56.480 - 90 Q CB 28.840 - 90 Q N 119.820 - 91 K HN 8.196 - 91 K CA 55.940 - 91 K CB 32.960 - 91 K N 121.450 - 92 G HN 8.821 - 92 G CA 44.920 - 92 G N 110.780 - 93 F HN 8.881 - 93 F CA 61.290 - 93 F CB 39.930 - 93 F N 123.810 - 94 E HN 8.664 - 94 E CA 58.610 - 94 E CB 29.280 - 94 E N 116.950 - 95 D HN 7.917 - 95 D CA 56.090 - 95 D CB 41.210 - 95 D N 118.780 - 96 S HN 7.653 - 96 S CA 59.330 - 96 S CB 65.050 - 96 S N 112.760 - 97 R CA 59.410 - 97 R CB 29.210 - 98 G HN 7.982 - 98 G CA 44.310 - 98 G N 108.530 - 99 T HN 7.634 - 99 T CA 60.500 - 99 T CB 73.460 - 99 T N 109.020 - 100 L HN 9.073 - 100 L CA 56.650 - 100 L N 124.280 - 101 F HN 7.865 - 101 F CA 61.370 - 101 F N 118.800 - 102 F HN 7.443 - 102 F CA 61.190 - 102 F CB 38.240 - 102 F N 119.500 - 103 D HN 7.044 - 103 D CA 58.340 - 103 D CB 41.360 - 103 D N 116.020 - 104 I HN 6.488 - 104 I CA 65.720 - 104 I N 116.640 - 105 A HN 7.487 - 105 A CA 55.400 - 105 A CB 17.590 - 105 A N 121.620 - 106 R HN 8.384 - 106 R CA 58.610 - 106 R CB 28.780 - 106 R N 116.390 - 123 N CA 52.150 - 124 F HN 7.685 - 124 F CA 62.480 - 124 F CB 40.780 - 124 F N 123.260 - 125 A HN 9.100 - 125 A CA 54.250 - 125 A CB 18.920 - 125 A N 115.340 - 126 S HN 7.501 - 126 S CA 57.270 - 126 S CB 64.240 - 126 S N 109.740 - 127 H HN 7.235 - 127 H CA 59.600 - 127 H CB 31.290 - 127 H N 125.830 - 128 D HN 8.675 - 128 D CA 54.990 - 128 D CB 39.640 - 128 D N 129.860 - 129 N HN 8.405 - 129 N CA 54.690 - 129 N CB 37.720 - 129 N N 114.290 - 130 G HN 7.114 - 130 G CA 44.540 - 130 G N 105.830 - 131 N HN 8.013 - 131 N CA 56.420 - 131 N CB 39.250 - 131 N N 119.850 - 132 T HN 6.946 - 132 T CA 65.170 - 132 T CB 67.250 - 132 T N 117.160 - 133 L HN 9.069 - 133 L CA 57.810 - 133 L CB 40.770 - 133 L N 122.190 - 134 E HN 7.164 - 134 E CA 60.180 - 134 E CB 29.460 - 134 E N 118.220 - 135 V HN 8.054 - 135 V CA 66.340 - 135 V CB 31.700 - 135 V N 118.650 - 136 V HN 7.557 - 136 V CA 66.870 - 136 V CB 31.670 - 136 V N 123.830 - 146 S CA 56.950 - 146 S CB 65.090 - 147 F HN 8.187 - 147 F CA 59.050 - 147 F CB 42.820 - 147 F N 119.390 - 148 H HN 8.034 - 148 H CA 54.620 - 148 H CB 31.720 - 148 H N 128.550 - 149 A HN 8.890 - 149 A CA 51.020 - 149 A CB 23.250 - 149 A N 125.330 - 150 K HN 8.228 - 150 K CA 56.760 - 150 K CB 35.570 - 150 K N 122.510 - 151 V HN 8.422 - 151 V CA 61.990 - 151 V CB 31.780 - 151 V N 127.100 - 152 L HN 8.593 - 152 L CA 53.490 - 152 L CB 44.480 - 152 L N 125.870 - 153 N HN 10.275 - 153 N CA 50.990 - 153 N CB 40.290 - 153 N N 127.230 - 154 A HN 7.832 - 154 A CA 56.490 - 154 A CB 18.910 - 154 A N 130.910 - 155 L HN 6.775 - 155 L CA 56.780 - 155 L CB 40.930 - 155 L N 113.750 - 156 D HN 7.660 - 156 D CA 55.180 - 156 D CB 42.700 - 156 D N 120.810 - 157 Y HN 7.462 - 157 Y CA 57.390 - 157 Y CB 38.590 - 157 Y N 116.680 - 158 G HN 9.156 - 158 G CA 45.310 - 158 G N 109.430 - 159 I HN 6.940 - 159 I CB 39.100 - 159 I N 120.480 - 170 C CA 55.220 - 170 C CB 31.540 - 171 F HN 7.786 - 171 F CA 56.430 - 171 F CB 42.110 - 171 F N 120.430 - 172 R CA 58.110 - 172 R CB 30.740 - 173 N HN 9.108 - 173 N CA 56.410 - 173 N CB 37.780 - 173 N N 126.730 - 174 D HN 8.682 - 174 D CA 55.290 - 174 D CB 38.970 - 174 D N 118.140 - 175 L HN 7.469 - 175 L CA 55.550 - 175 L CB 41.990 - 175 L N 118.870 - 176 N HN 7.774 - 176 N CA 53.720 - 176 N CB 37.380 - 176 N N 115.560 - 177 I HN 8.678 - 177 I CA 60.050 - 177 I CB 35.310 - 177 I N 120.160 - 178 Q HN 8.571 - 178 Q CA 55.650 - 178 Q CB 38.940 - 178 Q N 126.880 - 179 N HN 8.035 - 179 N CA 52.630 - 179 N CB 39.370 - 179 N N 117.780 - 180 F HN 7.916 - 180 F CA 59.150 - 180 F CB 39.290 - 180 F N 121.930 - 181 Q HN 7.048 - 181 Q CA 53.160 - 181 Q CB 31.310 - 181 Q N 126.720 - 182 F HN 8.457 - 182 F CA 58.270 - 182 F CB 37.740 - 182 F N 120.650 - 185 P CA 62.230 - 185 P CB 34.570 - 186 F HN 7.843 - 186 F CA 55.360 - 186 F CB 40.590 - 186 F N 115.640 - 187 E HN 8.611 - 187 E CA 57.410 - 187 E CB 30.510 - 187 E N 123.760 - 188 L HN 8.334 - 188 L CA 55.730 - 188 L CB 41.780 - 188 L N 128.610 - 189 N HN 8.541 - 189 N CA 52.470 - 189 N CB 40.480 - 189 N N 123.700 - 190 T HN 6.300 - 190 T CA 61.750 - 190 T CB 71.740 - 190 T N 117.810 - 191 F HN 9.131 - 191 F CA 57.650 - 191 F CB 41.110 - 191 F N 121.950 - 192 V HN 8.094 - 192 V CA 69.410 - 192 V CB 30.710 - 192 V N 121.800 - 193 K HN 9.005 - 193 K CA 57.950 - 193 K CB 30.520 - 193 K N 112.920 - 194 D HN 7.528 - 194 D CA 56.630 - 194 D CB 42.010 - 194 D N 119.450 - 195 L HN 7.939 - 195 L CA 53.930 - 195 L CB 42.490 - 195 L N 118.130 - 196 L HN 6.458 - 196 L CA 54.860 - 196 L CB 41.650 - 196 L N 117.630 - 197 L HN 10.084 - 197 L CA 53.220 - 197 L N 125.760 - 198 P CA 62.750 - 198 P CB 32.410 - 199 D HN 8.474 - 199 D CA 57.110 - 199 D CB 40.350 - 199 D N 122.060 - 200 S HN 8.277 - 200 S CA 60.710 - 200 S CB 62.300 - 200 S N 112.710 - 201 E HN 7.744 - 201 E CA 56.940 - 201 E CB 31.410 - 201 E N 119.920 - 202 V HN 7.258 - 202 V CA 60.720 - 202 V CB 33.250 - 202 V N 107.330 - 203 E HN 7.637 - 203 E CA 59.500 - 203 E CB 29.670 - 203 E N 123.010 - 204 H CA 57.690 - 204 H CB 29.160 - 205 L HN 7.659 - 205 L CA 54.400 - 205 L CB 42.110 - 205 L N 121.880 - 206 V HN 7.029 - 206 V CA 63.880 - 206 V CB 32.570 - 206 V N 121.080 - 218 E HN 8.072 - 218 E CA 56.160 - 218 E CB 29.710 - 218 E N 121.520 - 219 I HN 8.995 - 219 I CA 60.880 - 219 I CB 39.750 - 219 I N 123.250 - 221 Q HN 7.471 - 221 Q CA 54.200 - 221 Q CB 30.310 - 221 Q N 117.920 - 222 T HN 7.561 - 222 T CA 60.120 - 222 T CB 69.030 - 222 T N 112.470 - 223 T HN 7.637 - 223 T CA 57.540 - 223 T CB 71.370 - 223 T N 116.400 - 224 P CA 62.130 - 224 P CB 28.250 - 225 K HN 8.538 - 225 K CA 54.990 - 225 K CB 36.450 - 225 K N 120.210 - 226 T HN 8.530 - 226 T CA 60.280 - 226 T CB 69.410 - 226 T N 113.830 - 227 V HN 9.463 - 227 V CA 61.880 - 227 V CB 33.940 - 227 V N 128.150 - 228 R HN 8.751 - 228 R CA 56.560 - 228 R CB 30.580 - 228 R N 129.920 - 229 L HN 9.285 - 229 L CA 54.920 - 229 L N 126.620 - 230 G HN 7.406 - 230 G CA 45.830 - 230 G N 103.870 - 231 I HN 8.728 - 231 I CA 59.470 - 231 I CB 44.280 - 231 I N 113.220 - 232 V HN 8.117 - 232 V CA 59.110 - 232 V CB 34.400 - 232 V N 112.170 - 233 G HN 7.934 - 233 G CA 46.800 - 233 G N 108.760 - 234 K HN 8.480 - 234 K CA 55.900 - 234 K CB 32.440 - 234 K N 124.890 - 235 G HN 8.726 - 235 G CA 47.380 - 235 G N 110.300 - 236 G HN 9.162 - 236 G CA 43.400 - 236 G N 110.930 - 237 Q HN 8.488 - 237 Q CA 58.290 - 237 Q CB 28.420 - 237 Q N 120.470 - 238 G HN 8.925 - 238 G CA 45.410 - 238 G N 114.050 - 239 E HN 8.053 - 239 E CA 54.870 - 239 E N 118.100 - 240 R HN 7.968 - 240 R CA 55.470 - 240 R CB 34.810 - 240 R N 118.570 - 241 I HN 7.993 - 241 I CA 58.630 - 241 I CB 39.330 - 241 I N 121.370 - 242 Y HN 8.739 - 242 Y CA 57.480 - 242 Y CB 40.980 - 242 Y N 127.660 - 243 S HN 8.547 - 243 S CA 57.550 - 243 S CB 63.520 - 243 S N 111.170 - 246 G HN 6.635 - 246 G CA 43.970 - 246 G N 104.630 - 247 I HN 7.276 - 247 I CA 58.800 - 247 I CB 39.610 - 247 I N 112.120 - 248 A HN 7.900 - 248 A CA 51.570 - 248 A CB 18.520 - 248 A N 122.670 - 249 I HN 6.844 - 249 I CA 59.610 - 249 I N 115.090 - 250 T HN 7.071 - 250 T CA 62.820 - 250 T CB 70.250 - 250 T N 115.220 - 251 L HN 7.845 - 251 L CA 55.880 - 251 L CB 41.380 - 251 L N 128.180 - 252 S HN 8.289 - 252 S CA 56.190 - 252 S CB 65.610 - 252 S N 116.890 - 253 A HN 8.453 - 253 A CA 52.750 - 253 A CB 20.140 - 253 A N 124.080 - 254 Y HN 7.898 - 254 Y CA 56.560 - 254 Y CB 40.480 - 254 Y N 116.730 - 255 G CA 44.490 - 256 G HN 8.052 - 256 G CA 43.550 - 256 G N 109.590 - 257 G HN 8.003 - 257 G CA 43.280 - 257 G N 107.170 - 258 I HN 7.659 - 258 I CA 62.890 - 258 I CB 38.080 - 258 I N 121.270 - 259 F HN 8.931 - 259 F CA 55.190 - 259 F CB 36.660 - 259 F N 120.510 - 260 A CA 53.710 - 260 A CB 20.470 - 261 K HN 8.589 - 261 K CA 60.920 - 261 K N 115.150 - 262 T HN 8.076 - 262 T CA 61.780 - 262 T CB 70.860 - 262 T N 106.370 - 263 G HN 7.453 - 263 G CA 44.230 - 263 G N 109.130 - 264 G HN 6.474 - 264 G CA 42.710 - 264 G N 103.900 - 265 Y HN 8.478 - 265 Y CA 57.130 - 265 Y CB 42.220 - 265 Y N 119.000 - 266 L HN 7.271 - 266 L CA 53.440 - 266 L CB 42.830 - 266 L N 123.450 - 267 V HN 9.295 - 267 V CA 61.590 - 267 V CB 33.170 - 267 V N 129.620 - 268 N HN 9.426 - 268 N CA 54.130 - 268 N CB 37.440 - 268 N N 128.080 - 269 G HN 8.274 - 269 G CA 44.880 - 269 G N 102.600 - 270 K HN 7.676 - 270 K CA 54.370 - 270 K CB 34.870 - 270 K N 121.680 - 271 T HN 8.788 - 271 T CA 58.710 - 271 T CB 70.100 - 271 T N 111.750 - 272 R HN 8.777 - 272 R CA 54.210 - 272 R CB 35.570 - 272 R N 119.350 - 273 K HN 7.358 - 273 K CB 34.450 - 273 K N 117.850 - 278 E CA 59.100 - 278 E CB 26.000 - 279 C HN 7.949 - 279 C CA 63.050 - 279 C N 117.030 - 280 A HN 7.328 - 280 A CA 54.820 - 280 A CB 17.500 - 280 A N 121.040 - 281 R HN 7.764 - 281 R CA 60.380 - 281 R N 119.520 - 282 V HN 8.237 - 282 V CA 64.690 - 282 V CB 31.650 - 282 V N 120.290 - 283 M HN 6.976 - 283 M CA 53.440 - 283 M CB 31.640 - 283 M N 114.660 - 284 G HN 7.941 - 284 G CA 45.050 - 284 G N 106.860 - 285 Y HN 8.943 - 285 Y CA 57.810 - 285 Y CB 36.770 - 285 Y N 123.650 - 286 P CA 62.120 - 286 P CB 32.670 - 287 D HN 8.908 - 287 D CA 56.160 - 287 D CB 39.070 - 287 D N 121.230 - 288 S HN 7.407 - 288 S CA 58.320 - 288 S CB 62.830 - 288 S N 110.500 - 289 Y HN 8.001 - 289 Y CA 58.660 - 289 Y CB 39.530 - 289 Y N 127.430 - 290 K HN 9.366 - 290 K CA 56.610 - 290 K CB 32.840 - 290 K N 134.150 - 291 V HN 7.424 - 291 V CA 60.320 - 291 V CB 33.220 - 291 V N 115.220 - 292 H HN 8.402 - 292 H CA 58.410 - 292 H CB 31.100 - 292 H N 124.350 - 293 P CA 64.300 - 293 P CB 32.250 - 294 S HN 10.661 - 294 S CA 56.420 - 294 S CB 61.680 - 294 S N 119.710 - 295 T HN 8.632 - 295 T CA 66.450 - 295 T CB 68.390 - 295 T N 127.670 - 296 S HN 8.132 - 296 S CA 61.480 - 296 S CB 62.250 - 296 S N 114.010 - 297 Q HN 7.251 - 297 Q CA 57.340 - 297 Q CB 26.870 - 297 Q N 121.630 - 298 A HN 8.537 - 298 A CA 55.500 - 298 A CB 17.770 - 298 A N 122.690 - 299 Y HN 8.209 - 299 Y CA 59.700 - 299 Y CB 37.580 - 299 Y N 115.030 - 300 K HN 7.160 - 300 K CA 59.900 - 300 K CB 32.630 - 300 K N 119.770 - 301 Q HN 8.363 - 301 Q CA 58.540 - 301 Q CB 27.080 - 301 Q N 117.030 - 302 F HN 8.714 - 302 F CA 63.750 - 302 F CB 37.820 - 302 F N 116.920 - 303 G HN 7.936 - 303 G CA 46.400 - 303 G N 104.800 - 304 N HN 7.080 - 304 N CA 51.890 - 304 N CB 40.660 - 304 N N 117.680 - 305 S HN 6.973 - 305 S CA 55.460 - 305 S CB 64.480 - 305 S N 112.380 - 306 V CA 58.660 - 306 V CB 34.260 - 307 V HN 7.803 - 307 V CA 60.290 - 307 V CB 31.040 - 307 V N 117.590 - 308 I HN 8.191 - 308 I CA 64.160 - 308 I CB 36.210 - 308 I N 127.150 - 309 N HN 8.053 - 309 N CA 57.230 - 309 N CB 36.790 - 309 N N 111.950 - 310 V HN 6.395 - 310 V CA 66.940 - 310 V CB 32.290 - 310 V N 112.710 - 311 L HN 6.781 - 311 L CA 58.110 - 311 L CB 42.220 - 311 L N 115.000 - 312 Q HN 8.203 - 312 Q CA 60.950 - 312 Q CB 31.410 - 312 Q N 117.150 - 313 Y HN 7.559 - 313 Y CA 62.210 - 313 Y CB 37.500 - 313 Y N 116.220 - 314 I HN 7.837 - 314 I CA 66.770 - 314 I CB 38.020 - 314 I N 118.190 - 315 A HN 9.032 - 315 A CA 55.460 - 315 A CB 18.120 - 315 A N 122.860 - 316 Y HN 8.469 - 316 Y CA 62.710 - 316 Y CB 38.040 - 316 Y N 119.320 - 317 N HN 7.448 - 317 N CA 55.810 - 317 N CB 36.710 - 317 N N 121.950 - 318 I HN 8.873 - 318 I CA 67.010 - 318 I CB 37.970 - 318 I N 124.790 - 319 G HN 8.118 - 319 G CA 47.790 - 319 G N 106.640 - 320 S HN 8.326 - 320 S CA 61.210 - 320 S CB 62.700 - 320 S N 117.940 - 322 L HN 7.863 - 322 L CA 56.920 - 322 L CB 42.280 - 322 L N 120.160 - 323 N HN 7.712 - 323 N CA 53.930 - 323 N CB 38.700 - 323 N N 116.030 - 324 L HN 7.811 - 324 L CA 56.490 - 324 L CB 42.140 - 324 L N 121.950 - 325 E HN 8.035 - 325 E CA 57.060 - 325 E CB 29.800 - 325 E N 119.710 - 326 H HN 7.988 - 326 H CA 55.960 - 326 H CB 29.600 - 326 H N 119.200 - -S2 -8 0.882437760856 Q -9 0.8822527683 L -10 0.872632660977 T -11 0.853622823268 G -12 0.862084523774 L -13 0.894105317706 R -14 0.933025797892 F -18 0.906425037564 F -19 0.894778834073 A -20 0.855195660178 G -21 0.823141849011 L -22 0.82978535262 G -23 0.86770059979 G -24 0.903919194546 F -25 0.899244183942 R -26 0.879824557703 L -27 0.855645642039 A -28 0.822799556461 L -30 0.785492791293 S -31 0.783036625412 C -32 0.785451965413 G -33 0.806851113564 A -34 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0.900818522787 F -172 0.887978081582 R -173 0.875345039969 N -174 0.830366186055 D -175 0.806200093475 L -176 0.8126412048 N -177 0.848048196996 I -178 0.853516433053 Q -179 0.834987760009 N -180 0.837195352136 F -181 0.862667963391 Q -182 0.880832154843 F -185 0.867877221639 P -186 0.846482864701 F -187 0.785084734582 E -188 0.75869952985 L -189 0.752255299618 N -190 0.814293707582 T -191 0.862691600234 F -192 0.918849770344 V -193 0.922100282292 K -194 0.915477015077 D -195 0.874589993181 L -196 0.842366037603 L -197 0.835365073701 L -198 0.853780581949 P -199 0.877854439191 D -200 0.877466532885 S -201 0.880647644516 E -202 0.885975521633 V -203 0.882538760721 E -204 0.85675539009 H -205 0.821994781802 L -206 0.808380219354 V -218 0.481089000781 E -219 0.671370982986 I -221 0.855989993356 Q -222 0.869532437725 T -223 0.878864481798 T -224 0.872511872388 P -225 0.86316730022 K -226 0.827794506029 T -227 0.811855835162 V -228 0.791597334584 R -229 0.824711624004 L -230 0.86015731555 G 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0.878116387036 V -283 0.870783784799 M -284 0.844994330241 G -285 0.858453399854 Y -286 0.856105007234 P -287 0.859959431241 D -288 0.813997113858 S -289 0.792170359111 Y -290 0.809309647279 K -291 0.856787427653 V -292 0.899266239825 H -293 0.907199139818 P -294 0.921290575302 S -295 0.923499176363 T -296 0.915946925252 S -297 0.895718400916 Q -298 0.886773826814 A -299 0.886658931151 Y -300 0.906723227465 K -301 0.915858414178 Q -302 0.919918846734 F -303 0.901790873096 G -304 0.90121553172 N -305 0.906395305237 S -306 0.918920183735 V -307 0.919986051767 V -308 0.925204090838 I -309 0.934459888325 N -310 0.941856163588 V -311 0.941149578606 L -312 0.940528733501 Q -313 0.93816619544 Y -314 0.937016382838 I -315 0.929125319293 A -316 0.927832115404 Y -317 0.924469201683 N -318 0.924211669271 I -319 0.903949860311 G -320 0.876626382865 S -322 0.7957369338 L -323 0.750100189922 N -324 0.70606950165 L -325 0.677953496532 E -326 0.664609976827 H - -pH -6.50 diff --git a/train_model/shifts/15177.tab b/train_model/shifts/15177.tab deleted file mode 100644 index 397afb4..0000000 --- a/train_model/shifts/15177.tab +++ /dev/null @@ -1,604 +0,0 @@ -REMARK 9 N HN 8.173 63.080 32.053 -REMARK 9 N C 175.900 63.080 32.053 -REMARK 9 N CA 52.781 63.080 32.053 -REMARK 9 N CB 39.211 63.080 32.053 -REMARK 9 N N 123.529 63.080 32.053 -REMARK 10 T HN 8.278 59.393 32.053 -REMARK 10 T C 175.646 59.393 32.053 -REMARK 10 T CA 65.133 59.393 32.053 -REMARK 10 T CB 68.770 59.393 32.053 -REMARK 10 T N 116.058 59.393 32.053 -REMARK 11 D HN 8.231 52.620 32.053 -REMARK 11 D C 178.398 52.620 32.053 -REMARK 11 D CA 56.347 52.620 32.053 -REMARK 11 D CB 40.310 52.620 32.053 -REMARK 11 D N 121.770 52.620 32.053 -REMARK 100 H HN 7.546 63.007 32.053 -REMARK 100 H CA 53.773 63.007 32.053 -REMARK 100 H CB 28.522 63.007 32.053 -REMARK 100 H N 119.941 63.007 32.053 -REMARK 101 P C 177.018 70.573 32.053 -REMARK 101 P CA 63.244 70.573 32.053 -REMARK 101 P CB 31.864 70.573 32.053 -REMARK 102 K HN 8.301 73.610 32.053 -REMARK 102 K C 176.802 73.610 32.053 -REMARK 102 K CA 55.905 73.610 32.053 -REMARK 102 K CB 32.614 73.610 32.053 -REMARK 102 K N 121.756 73.610 32.053 - -DATA SEQUENCE MAEQYSEINT DTLERVTEIF KALGDYNRIR IMELLSVSEA SVGHISHQLN -DATA SEQUENCE LSQSNVSHQL KLLKSVHLVK AKRQGQSMIY SLDDIHVATM LKQAIHHANH -DATA SEQUENCE PKESGL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 E C 175.985 - 3 E CA 59.376 - 3 E CB 29.092 - 4 Q HN 8.291 - 4 Q C 175.414 - 4 Q CA 55.905 - 4 Q CB 29.766 - 4 Q N 121.602 - 5 Y HN 8.195 - 5 Y C 175.368 - 5 Y CA 57.810 - 5 Y CB 38.703 - 5 Y N 122.427 - 6 S HN 7.828 - 6 S C 173.720 - 6 S CA 57.621 - 6 S CB 63.825 - 6 S N 119.457 - 7 E HN 8.190 - 7 E C 176.194 - 7 E CA 56.398 - 7 E CB 30.153 - 7 E N 123.822 - 8 I HN 8.050 - 8 I C 175.266 - 8 I CA 60.611 - 8 I CB 38.215 - 8 I N 122.576 - 12 T HN 7.887 - 12 T C 176.040 - 12 T CA 66.867 - 12 T CB 68.358 - 12 T N 118.428 - 13 L HN 8.025 - 13 L C 180.254 - 13 L CA 57.942 - 13 L CB 40.952 - 13 L N 120.422 - 14 E HN 8.561 - 14 E C 178.852 - 14 E CA 60.126 - 14 E CB 28.943 - 14 E N 123.059 - 15 R HN 7.809 - 15 R C 177.670 - 15 R CA 59.470 - 15 R CB 30.300 - 15 R N 120.250 - 16 V HN 8.225 - 16 V C 176.789 - 16 V CA 65.585 - 16 V CB 38.657 - 16 V N 119.469 - 17 T HN 7.913 - 17 T C 176.309 - 17 T CA 67.379 - 17 T N 117.123 - 18 E HN 7.605 - 18 E C 179.629 - 18 E CA 59.190 - 18 E CB 29.168 - 18 E N 119.543 - 19 I HN 7.653 - 19 I C 176.943 - 19 I CA 65.942 - 19 I CB 37.591 - 19 I N 121.472 - 20 F HN 7.692 - 20 F C 178.633 - 20 F CA 60.431 - 20 F CB 36.793 - 20 F N 118.120 - 21 K HN 8.590 - 21 K C 180.247 - 21 K CA 60.000 - 21 K CB 32.662 - 21 K N 118.584 - 22 A HN 7.782 - 22 A C 178.995 - 22 A CA 54.568 - 22 A CB 18.458 - 22 A N 121.657 - 23 L HN 7.401 - 23 L C 176.345 - 23 L CA 54.546 - 23 L CB 41.602 - 23 L N 116.804 - 24 G HN 7.442 - 24 G C 173.912 - 24 G CA 47.296 - 24 G N 105.554 - 25 D HN 8.136 - 25 D C 174.199 - 25 D CA 54.081 - 25 D CB 45.452 - 25 D N 123.443 - 26 Y HN 8.784 - 26 Y C 176.836 - 26 Y CA 60.877 - 26 Y CB 39.068 - 26 Y N 128.628 - 27 N HN 8.784 - 27 N C 178.416 - 27 N CA 56.073 - 27 N CB 37.626 - 27 N N 116.155 - 28 R HN 8.699 - 28 R C 178.258 - 28 R CA 62.127 - 28 R CB 30.301 - 28 R N 120.720 - 29 I HN 8.115 - 29 I C 177.786 - 29 I CA 63.893 - 29 I CB 35.671 - 29 I N 120.759 - 30 R HN 7.763 - 30 R C 179.648 - 30 R CA 60.396 - 30 R CB 30.835 - 30 R N 119.800 - 31 I HN 7.920 - 31 I C 176.675 - 31 I CA 66.052 - 31 I CB 38.040 - 31 I N 120.163 - 32 M HN 8.002 - 32 M C 178.541 - 32 M CA 57.000 - 32 M CB 30.476 - 32 M N 118.141 - 33 E HN 8.749 - 33 E C 179.811 - 33 E CA 59.161 - 33 E CB 28.812 - 33 E N 119.553 - 34 L HN 7.750 - 34 L C 180.090 - 34 L CA 59.164 - 34 L CB 41.633 - 34 L CG 26.948 - 34 L N 124.258 - 35 L HN 8.110 - 35 L C 178.638 - 35 L CA 55.670 - 35 L CB 42.658 - 35 L N 119.375 - 36 S HN 7.866 - 36 S C 174.928 - 36 S CA 60.823 - 36 S CB 62.466 - 36 S N 115.467 - 37 V HN 7.408 - 37 V C 176.643 - 37 V CA 64.390 - 37 V CB 32.551 - 37 V N 122.921 - 38 S HN 7.668 - 38 S C 172.147 - 38 S CA 57.380 - 38 S CB 65.344 - 38 S N 113.834 - 39 E HN 8.013 - 39 E C 176.844 - 39 E CA 56.705 - 39 E CB 29.121 - 39 E N 121.983 - 40 A HN 8.452 - 40 A C 176.036 - 40 A CA 51.905 - 40 A CB 24.226 - 40 A N 122.628 - 41 S HN 8.458 - 41 S C 175.090 - 41 S CA 56.260 - 41 S CB 65.562 - 41 S N 117.112 - 42 V HN 9.113 - 42 V CA 67.097 - 42 V N 120.856 - 43 G HN 8.706 - 43 G C 176.133 - 43 G CA 46.985 - 43 G N 108.767 - 44 H HN 7.862 - 44 H C 179.505 - 44 H CA 59.464 - 44 H CB 31.523 - 44 H N 123.304 - 45 I HN 8.347 - 45 I C 177.329 - 45 I CA 66.249 - 45 I CB 38.636 - 45 I N 119.189 - 46 S HN 8.295 - 46 S C 176.721 - 46 S CA 61.763 - 46 S CB 63.035 - 46 S N 112.762 - 47 H HN 7.871 - 47 H C 177.707 - 47 H CA 58.671 - 47 H CB 29.419 - 47 H N 118.558 - 48 Q HN 8.290 - 48 Q C 177.716 - 48 Q CA 58.103 - 48 Q CB 29.031 - 48 Q N 117.639 - 49 L HN 7.734 - 49 L C 176.307 - 49 L CA 53.708 - 49 L CB 41.704 - 49 L N 113.325 - 50 N HN 7.586 - 50 N C 173.907 - 50 N CA 54.013 - 50 N CB 36.744 - 50 N N 117.831 - 51 L HN 7.702 - 51 L C 176.352 - 51 L CA 52.305 - 51 L CB 47.945 - 51 L N 118.277 - 52 S HN 8.800 - 52 S C 175.276 - 52 S CA 57.693 - 52 S CB 63.874 - 52 S N 118.771 - 53 Q HN 9.045 - 53 Q CA 60.271 - 53 Q CB 27.798 - 53 Q N 123.759 - 54 S C 176.801 - 55 N HN 7.551 - 55 N C 177.627 - 55 N CA 56.096 - 55 N CB 38.909 - 55 N N 122.980 - 56 V HN 8.335 - 56 V C 177.623 - 56 V CA 67.657 - 56 V CB 31.422 - 56 V N 119.141 - 57 S HN 8.542 - 57 S C 176.663 - 57 S CB 62.535 - 57 S N 114.447 - 58 H HN 7.702 - 58 H C 177.761 - 58 H CA 59.666 - 58 H CB 29.863 - 58 H N 121.484 - 59 Q HN 8.187 - 59 Q C 179.314 - 59 Q CA 57.297 - 59 Q CB 27.748 - 59 Q N 117.578 - 60 L HN 8.491 - 60 L C 178.645 - 60 L CA 58.373 - 60 L CB 40.670 - 60 L N 118.320 - 61 K HN 7.643 - 61 K C 179.660 - 61 K CA 59.945 - 61 K CB 31.718 - 61 K N 120.735 - 62 L HN 7.232 - 62 L C 180.430 - 62 L CA 58.116 - 62 L CB 41.301 - 62 L N 122.235 - 63 L HN 8.119 - 63 L C 178.961 - 63 L CA 57.671 - 63 L CB 42.447 - 63 L N 119.465 - 64 K HN 8.848 - 64 K C 179.813 - 64 K CA 59.013 - 64 K CB 32.523 - 64 K N 123.193 - 65 S HN 8.439 - 65 S C 175.236 - 65 S CA 61.979 - 65 S CB 62.629 - 65 S N 118.274 - 66 V HN 6.689 - 66 V C 174.886 - 66 V CA 60.319 - 66 V CB 30.742 - 66 V N 111.541 - 67 H HN 7.915 - 67 H C 174.554 - 67 H CA 56.641 - 67 H CB 25.475 - 67 H N 114.839 - 68 L HN 8.223 - 68 L C 178.136 - 68 L CA 56.138 - 68 L CB 42.531 - 68 L CG 27.489 - 68 L N 115.107 - 69 V HN 6.932 - 69 V C 173.458 - 69 V CA 57.876 - 69 V CB 36.056 - 69 V N 110.953 - 70 K HN 9.159 - 70 K C 172.629 - 70 K CA 54.156 - 70 K CB 35.749 - 70 K N 121.551 - 71 A HN 8.227 - 71 A C 176.276 - 71 A CA 50.088 - 71 A CB 22.329 - 71 A N 121.528 - 72 K HN 8.385 - 72 K C 174.150 - 72 K CA 54.202 - 72 K CB 35.451 - 72 K N 121.105 - 73 R HN 8.462 - 73 R C 176.152 - 73 R CA 55.946 - 73 R CB 30.705 - 73 R N 125.310 - 74 Q HN 8.465 - 74 Q CA 55.075 - 74 Q CB 30.475 - 74 Q N 128.275 - 75 G HN 8.850 - 75 G CA 46.892 - 75 G N 117.618 - 76 Q C 175.923 - 77 S HN 7.825 - 77 S C 172.605 - 77 S CA 57.459 - 77 S CB 65.224 - 77 S N 115.803 - 78 M HN 8.224 - 78 M C 174.933 - 78 M CA 53.650 - 78 M CB 32.874 - 78 M N 122.630 - 79 I HN 8.778 - 79 I C 175.471 - 79 I CA 58.807 - 79 I CB 38.496 - 79 I N 125.369 - 80 Y HN 8.781 - 80 Y C 173.953 - 80 Y CA 57.610 - 80 Y CB 41.382 - 80 Y N 128.638 - 81 S HN 8.593 - 81 S C 174.719 - 81 S CA 56.008 - 81 S CB 66.385 - 81 S N 110.193 - 82 L HN 8.889 - 82 L C 178.652 - 82 L CA 55.791 - 82 L CB 41.623 - 82 L N 120.295 - 83 D HN 7.689 - 83 D C 175.079 - 83 D CA 56.802 - 83 D CB 42.822 - 83 D N 120.644 - 84 D HN 6.843 - 84 D C 176.841 - 84 D CA 53.385 - 84 D CB 42.167 - 84 D N 111.031 - 85 I HN 8.277 - 85 I C 177.372 - 85 I CA 61.750 - 85 I CB 43.287 - 85 I N 121.081 - 86 H HN 7.955 - 86 H C 178.258 - 86 H CA 58.580 - 86 H CB 27.904 - 86 H N 124.497 - 87 V HN 8.090 - 87 V C 177.277 - 87 V CA 66.309 - 87 V CB 31.682 - 87 V N 120.875 - 88 A HN 7.307 - 88 A C 179.987 - 88 A CA 55.531 - 88 A CB 18.306 - 88 A N 121.198 - 89 T HN 8.241 - 89 T C 175.775 - 89 T CA 66.692 - 89 T CB 68.141 - 89 T N 115.719 - 90 M HN 8.240 - 90 M CA 59.966 - 90 M CB 33.431 - 90 M N 123.108 - 91 L C 177.915 - 91 L CA 58.087 - 91 L CB 41.947 - 92 K HN 7.995 - 92 K C 180.472 - 92 K CA 59.565 - 92 K CB 32.147 - 92 K N 118.534 - 93 Q HN 7.933 - 93 Q C 178.222 - 93 Q CA 58.493 - 93 Q CB 28.039 - 93 Q N 118.833 - 94 A HN 8.045 - 94 A C 179.680 - 94 A CA 55.457 - 94 A CB 18.813 - 94 A N 123.783 - 95 I HN 8.145 - 95 I CA 65.414 - 95 I CB 37.891 - 95 I N 119.091 - 96 H HN 8.089 - 96 H C 178.468 - 96 H CA 59.441 - 96 H CB 29.450 - 96 H N 118.305 - 97 H HN 8.111 - 97 H C 176.309 - 97 H CA 58.921 - 97 H CB 29.100 - 97 H N 116.925 - 98 A HN 7.879 - 98 A C 177.676 - 98 A CA 53.345 - 98 A CB 19.359 - 98 A N 120.442 - 99 N HN 7.539 - 99 N C 174.633 - 99 N CA 52.981 - 99 N CB 39.078 - 99 N N 116.160 - 103 E HN 8.270 - 103 E C 176.476 - 103 E CA 55.905 - 103 E CB 29.766 - 103 E N 122.393 - 104 S HN 8.229 - 104 S C 174.934 - 104 S CA 58.422 - 104 S CB 63.700 - 104 S N 117.102 - 105 G HN 8.258 - 105 G C 173.155 - 105 G CA 45.222 - 105 G N 111.609 - 106 L HN 7.592 - 106 L CA 56.398 - 106 L CB 43.200 - 106 L N 127.642 - -S2 -3 0.406180557189 E -4 0.436679987715 Q -5 0.481838990793 Y -6 0.543319575812 S -7 0.572984542444 E -8 0.650787477149 I -12 0.914685817274 T -13 0.913149069733 L -14 0.909366038505 E -15 0.908953359927 R -16 0.915946739346 V -17 0.92300210823 T -18 0.924838024674 E -19 0.923471772563 I -20 0.917749912965 F -21 0.905286642166 K -22 0.881252019278 A -23 0.869278138055 L -24 0.865736007388 G -25 0.880096085538 D -26 0.892124259975 Y -27 0.905872939161 N -28 0.913972352348 R -29 0.911965305023 I -30 0.908698706344 R -31 0.902997833593 I -32 0.906163846524 M -33 0.900248170237 E -34 0.880847687028 L -35 0.830764799588 L -36 0.816369927424 S -37 0.805984510693 V -38 0.830192826487 S -39 0.818451890395 E -40 0.839103477993 A -41 0.852760500968 S -42 0.89447475673 V -43 0.908614637377 G -44 0.924254640872 H -45 0.918609927759 I -46 0.912184456526 S -47 0.898543165768 H -48 0.879221628972 Q -49 0.875929826013 L -50 0.869189503655 N -51 0.881317305277 L -52 0.878221354475 S -53 0.893686469365 Q -54 0.900449902923 S -55 0.911354569542 N -56 0.915622708747 V -57 0.919816832867 S -58 0.919115225108 H -59 0.912179556422 Q -60 0.909324886624 L -61 0.907320891174 K -62 0.90366785611 L -63 0.889403830535 L -64 0.885820984273 K -65 0.882515997271 S -66 0.878445070144 V -67 0.881483415082 H -68 0.893752460258 L -69 0.919574008906 V -70 0.921417872903 K -71 0.89257567734 A -72 0.836713009994 K -73 0.764471320604 R -74 0.743595419481 Q -75 0.756410060714 G -76 0.800200627251 Q -77 0.82223988716 S -78 0.827311981308 M -79 0.837657665525 I -80 0.837623225104 Y -81 0.850553609848 S -82 0.862084028509 L -83 0.879670148376 D -84 0.888619509336 D -85 0.890229131956 I -86 0.900164433994 H -87 0.902328508904 V -88 0.907041034227 A -89 0.893448242686 T -90 0.887650851131 M -91 0.885354010317 L -92 0.894947943579 K -93 0.899880631639 Q -94 0.907102420095 A -95 0.913902911768 I -96 0.912194571921 H -97 0.868470368781 H -98 0.744763710943 A -99 0.632525028373 N -103 0.171697933462 E -104 0.101282327334 S -105 0.0617421670182 G -106 0.0617421670182 L - -pH -6.00 diff --git a/train_model/shifts/15178.tab b/train_model/shifts/15178.tab deleted file mode 100644 index 243ec8c..0000000 --- a/train_model/shifts/15178.tab +++ /dev/null @@ -1,981 +0,0 @@ -REMARK 14 S HN 8.821 48.640 28.086 -REMARK 14 S HA 4.038 48.640 28.086 -REMARK 14 S C 175.958 48.640 28.086 -REMARK 14 S CA 61.530 48.640 28.086 -REMARK 14 S CB 62.646 48.640 28.086 -REMARK 14 S N 116.576 48.640 28.086 -REMARK 15 E HN 8.224 44.977 28.086 -REMARK 15 E HA 3.859 44.977 28.086 -REMARK 15 E C 178.880 44.977 28.086 -REMARK 15 E CA 60.005 44.977 28.086 -REMARK 15 E CB 29.142 44.977 28.086 -REMARK 15 E N 119.014 44.977 28.086 -REMARK 61 K HN 7.220 45.407 28.086 -REMARK 61 K HA 4.218 45.407 28.086 -REMARK 61 K C 176.798 45.407 28.086 -REMARK 61 K CA 56.133 45.407 28.086 -REMARK 61 K CB 32.988 45.407 28.086 -REMARK 61 K N 116.505 45.407 28.086 -REMARK 62 V HN 7.280 49.443 28.086 -REMARK 62 V HA 3.709 49.443 28.086 -REMARK 62 V C 175.991 49.443 28.086 -REMARK 62 V CA 63.773 49.443 28.086 -REMARK 62 V CB 31.594 49.443 28.086 -REMARK 62 V N 121.508 49.443 28.086 -REMARK 63 K HN 8.347 52.183 28.086 -REMARK 63 K HA 4.305 52.183 28.086 -REMARK 63 K C 176.735 52.183 28.086 -REMARK 63 K CA 57.060 52.183 28.086 -REMARK 63 K CB 33.644 52.183 28.086 -REMARK 63 K N 124.944 52.183 28.086 -REMARK 64 S HN 7.539 49.530 28.086 -REMARK 64 S HA 4.642 49.530 28.086 -REMARK 64 S C 175.129 49.530 28.086 -REMARK 64 S CA 56.779 49.530 28.086 -REMARK 64 S CB 64.122 49.530 28.086 -REMARK 64 S N 114.319 49.530 28.086 -REMARK 65 Q HN 9.094 47.023 28.086 -REMARK 65 Q HA 4.064 47.023 28.086 -REMARK 65 Q C 178.274 47.023 28.086 -REMARK 65 Q CA 59.363 47.023 28.086 -REMARK 65 Q CB 28.142 47.023 28.086 -REMARK 65 Q N 128.490 47.023 28.086 -REMARK 140 N HN 7.592 48.980 28.086 -REMARK 140 N HA 4.702 48.980 28.086 -REMARK 140 N C 174.718 48.980 28.086 -REMARK 140 N CA 53.139 48.980 28.086 -REMARK 140 N CB 38.264 48.980 28.086 -REMARK 140 N N 119.750 48.980 28.086 - -DATA SEQUENCE SMDLSWLDLE KPTSEEALKW GESLEKLLVH KYGLAVFQAF LRTEFSEENL -DATA SEQUENCE EFWLACEDFK KVKSQSKMAS KAKKIFAEYI AIQACKEVNL DSYTREHTKD -DATA SEQUENCE NLQSVTRGCF DLAQKRIFGL MEKDSYPRFL RSDLYLDLIN QKKM - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 M HA 4.527 - 2 M C 175.015 - 2 M CA 55.521 - 2 M CB 33.230 - 3 D HN 8.467 - 3 D HA 4.651 - 3 D C 175.934 - 3 D CA 54.272 - 3 D CB 41.146 - 3 D N 123.450 - 4 L HN 8.426 - 4 L HA 4.322 - 4 L C 178.020 - 4 L CA 54.413 - 4 L CB 41.560 - 4 L N 124.858 - 5 S HN 8.534 - 5 S HA 4.283 - 5 S C 175.081 - 5 S CA 60.264 - 5 S CB 63.312 - 5 S N 117.857 - 6 W HN 7.576 - 6 W HA 4.528 - 6 W C 176.249 - 6 W CA 56.985 - 6 W CB 28.168 - 6 W N 121.007 - 7 L HN 7.124 - 7 L HA 3.988 - 7 L C 176.925 - 7 L CA 55.727 - 7 L CB 41.804 - 7 L N 122.565 - 8 D HN 8.067 - 8 D HA 4.665 - 8 D C 175.889 - 8 D CA 54.437 - 8 D CB 40.492 - 8 D N 120.041 - 9 L HN 7.344 - 9 L HA 4.545 - 9 L C 176.711 - 9 L CA 54.374 - 9 L CB 44.508 - 9 L N 119.785 - 10 E HN 8.448 - 10 E HA 4.336 - 10 E C 175.386 - 10 E CA 55.999 - 10 E CB 30.080 - 10 E N 121.922 - 11 K HN 8.258 - 11 K CA 54.940 - 11 K CB 32.326 - 11 K N 124.937 - 12 P HA 4.765 - 12 P C 176.176 - 12 P CA 61.741 - 12 P CB 31.982 - 13 T HN 8.181 - 13 T HA 4.326 - 13 T C 175.594 - 13 T CA 60.929 - 13 T CB 71.016 - 13 T N 110.414 - 16 E HN 7.408 - 16 E HA 3.833 - 16 E C 178.294 - 16 E CA 58.830 - 16 E CB 30.167 - 16 E N 119.204 - 17 A HN 7.518 - 17 A HA 4.602 - 17 A C 180.794 - 17 A CA 52.967 - 17 A CB 17.324 - 17 A N 120.614 - 18 L HN 8.370 - 18 L HA 3.967 - 18 L C 180.259 - 18 L CA 58.000 - 18 L CB 41.966 - 18 L N 123.032 - 19 K HN 6.994 - 19 K HA 4.104 - 19 K C 178.396 - 19 K CA 58.693 - 19 K CB 31.774 - 19 K N 118.440 - 20 W HN 7.344 - 20 W HA 4.589 - 20 W C 177.290 - 20 W CA 55.996 - 20 W CB 29.374 - 20 W N 116.947 - 21 G HN 7.796 - 21 G HA2 3.821 - 21 G HA3 4.125 - 21 G C 174.007 - 21 G CA 45.382 - 21 G N 103.171 - 22 E HN 7.857 - 22 E HA 4.235 - 22 E C 177.078 - 22 E CA 58.270 - 22 E CB 30.578 - 22 E N 119.984 - 23 S HN 6.903 - 23 S HA 4.528 - 23 S C 173.603 - 23 S CA 57.387 - 23 S CB 64.553 - 23 S N 110.726 - 24 L HN 8.551 - 24 L HA 3.251 - 24 L C 177.694 - 24 L CA 56.980 - 24 L CB 39.612 - 24 L N 124.544 - 25 E HN 8.563 - 25 E HA 3.796 - 25 E C 178.047 - 25 E CA 60.261 - 25 E CB 29.336 - 25 E N 117.039 - 26 K HN 7.304 - 26 K HA 4.047 - 26 K C 177.802 - 26 K CA 58.198 - 26 K CB 32.407 - 26 K N 115.995 - 27 L HN 6.999 - 27 L HA 3.683 - 27 L C 176.512 - 27 L CA 57.923 - 27 L CB 41.919 - 27 L N 120.435 - 28 L HN 7.212 - 28 L HA 3.653 - 28 L C 177.469 - 28 L CA 56.313 - 28 L CB 40.653 - 28 L N 110.630 - 29 V HN 6.933 - 29 V HA 4.278 - 29 V C 175.322 - 29 V CA 61.580 - 29 V CB 31.718 - 29 V N 108.926 - 30 H HN 7.448 - 30 H HA 4.606 - 30 H C 175.540 - 30 H CA 56.652 - 30 H CB 33.498 - 30 H N 126.037 - 31 K HN 8.697 - 31 K HA 3.983 - 31 K C 178.567 - 31 K CA 60.347 - 31 K CB 32.582 - 31 K N 127.333 - 32 Y HN 9.248 - 32 Y HA 4.234 - 32 Y C 177.443 - 32 Y CA 60.820 - 32 Y CB 40.092 - 32 Y N 123.319 - 33 G HN 8.257 - 33 G C 174.316 - 33 G CA 46.743 - 33 G N 109.522 - 34 L HN 8.710 - 34 L HA 3.728 - 34 L C 178.246 - 34 L CA 58.543 - 34 L CB 42.027 - 34 L N 121.421 - 35 A HN 7.053 - 35 A HA 4.169 - 35 A C 181.238 - 35 A CA 55.110 - 35 A CB 18.665 - 35 A N 120.074 - 36 V HN 8.552 - 36 V HA 4.048 - 36 V C 177.439 - 36 V CA 65.064 - 36 V CB 31.464 - 36 V N 117.120 - 37 F HN 8.619 - 37 F HA 4.090 - 37 F C 177.403 - 37 F CA 59.605 - 37 F CB 39.188 - 37 F N 125.013 - 38 Q HN 8.707 - 38 Q HA 3.523 - 38 Q C 177.472 - 38 Q CA 60.234 - 38 Q CB 28.200 - 38 Q N 119.391 - 39 A HN 7.651 - 39 A HA 4.012 - 39 A C 180.451 - 39 A CA 55.287 - 39 A CB 17.775 - 39 A N 120.548 - 40 F HN 8.420 - 40 F HA 4.234 - 40 F C 178.408 - 40 F CA 61.683 - 40 F CB 39.444 - 40 F N 120.998 - 41 L HN 8.819 - 41 L HA 3.576 - 41 L C 180.070 - 41 L CA 57.255 - 41 L CB 40.348 - 41 L N 121.417 - 42 R HN 8.076 - 42 R HA 4.100 - 42 R C 180.063 - 42 R CA 59.759 - 42 R CB 29.710 - 42 R N 119.234 - 43 T HN 7.436 - 43 T HA 3.943 - 43 T C 174.144 - 43 T CA 64.407 - 43 T CB 69.247 - 43 T N 111.870 - 44 E HN 6.724 - 44 E HA 4.318 - 44 E C 174.999 - 44 E CA 55.079 - 44 E CB 29.628 - 44 E N 117.262 - 45 F HN 7.293 - 45 F HA 4.500 - 45 F C 175.788 - 45 F CA 58.725 - 45 F CB 35.877 - 45 F N 117.541 - 46 S HN 8.026 - 46 S HA 5.105 - 46 S C 175.449 - 46 S CA 57.169 - 46 S CB 64.508 - 46 S N 112.458 - 47 E HN 8.960 - 47 E HA 3.891 - 47 E C 177.353 - 47 E CA 59.034 - 47 E CB 29.017 - 47 E N 123.265 - 48 E HN 10.065 - 48 E HA 4.279 - 48 E C 177.228 - 48 E CA 60.076 - 48 E CB 27.590 - 48 E N 122.643 - 49 N HN 7.638 - 49 N HA 4.584 - 49 N C 176.452 - 49 N CA 56.357 - 49 N CB 38.554 - 49 N N 117.651 - 50 L HN 6.760 - 50 L HA 4.305 - 50 L C 178.087 - 50 L CA 56.491 - 50 L CB 42.506 - 50 L N 119.940 - 51 E HN 8.214 - 51 E HA 3.945 - 51 E C 179.459 - 51 E CA 60.010 - 51 E CB 29.429 - 51 E N 119.684 - 52 F HN 8.465 - 52 F HA 6.044 - 52 F C 176.165 - 52 F CA 60.072 - 52 F CB 38.927 - 52 F N 119.780 - 53 W HN 8.099 - 53 W HA 6.199 - 53 W C 178.124 - 53 W CA 65.125 - 53 W CB 29.639 - 53 W N 122.748 - 54 L HN 8.966 - 54 L HA 3.760 - 54 L C 179.579 - 54 L CA 57.425 - 54 L CB 41.977 - 54 L N 117.609 - 55 A HN 8.113 - 55 A HA 4.165 - 55 A C 181.057 - 55 A CA 54.915 - 55 A CB 17.192 - 55 A N 125.003 - 56 C HN 7.572 - 56 C HA 3.662 - 56 C C 176.707 - 56 C CA 63.823 - 56 C CB 25.788 - 56 C N 118.048 - 57 E HN 7.226 - 57 E HA 3.626 - 57 E C 178.976 - 57 E CA 58.637 - 57 E CB 28.967 - 57 E N 119.261 - 58 D HN 7.794 - 58 D HA 4.291 - 58 D C 178.830 - 58 D CA 57.215 - 58 D CB 41.129 - 58 D N 119.704 - 59 F HN 8.216 - 59 F HA 4.005 - 59 F C 175.997 - 59 F CA 61.449 - 59 F CB 39.155 - 59 F N 122.725 - 60 K HN 7.393 - 60 K HA 3.766 - 60 K C 176.867 - 60 K CA 58.854 - 60 K CB 32.539 - 60 K N 114.786 - 66 S HN 8.542 - 66 S HA 4.292 - 66 S C 177.547 - 66 S CA 61.190 - 66 S CB 62.043 - 66 S N 114.632 - 67 K HN 7.445 - 67 K HA 4.355 - 67 K C 178.694 - 67 K CA 58.111 - 67 K CB 32.316 - 67 K N 122.811 - 68 M HN 8.393 - 68 M HA 3.850 - 68 M C 177.834 - 68 M CA 60.139 - 68 M CB 33.845 - 68 M N 121.397 - 69 A HN 8.287 - 69 A HA 4.185 - 69 A C 179.755 - 69 A CA 56.094 - 69 A CB 17.779 - 69 A N 121.205 - 70 S HN 7.818 - 70 S HA 4.328 - 70 S C 177.800 - 70 S CA 61.463 - 70 S CB 62.814 - 70 S N 112.473 - 71 K HN 8.497 - 71 K HA 4.318 - 71 K C 178.500 - 71 K CA 59.029 - 71 K CB 32.478 - 71 K N 123.251 - 72 A HN 8.979 - 72 A HA 4.227 - 72 A C 179.619 - 72 A CA 55.415 - 72 A CB 19.211 - 72 A N 121.251 - 73 K HN 7.727 - 73 K HA 4.057 - 73 K C 179.181 - 73 K CA 60.330 - 73 K CB 32.347 - 73 K N 116.723 - 74 K HN 7.586 - 74 K HA 4.258 - 74 K C 178.670 - 74 K CA 59.732 - 74 K CB 32.569 - 74 K N 121.260 - 75 I HN 8.528 - 75 I HA 3.904 - 75 I C 178.600 - 75 I CA 65.682 - 75 I CB 37.779 - 75 I N 121.190 - 76 F HN 8.763 - 76 F HA 4.047 - 76 F C 177.335 - 76 F CA 62.030 - 76 F CB 40.475 - 76 F N 119.907 - 77 A HN 8.186 - 77 A HA 4.079 - 77 A C 178.461 - 77 A CA 54.590 - 77 A CB 18.953 - 77 A N 120.214 - 78 E HN 7.851 - 78 E HA 4.071 - 78 E C 175.859 - 78 E CA 58.460 - 78 E CB 30.742 - 78 E N 116.172 - 79 Y HN 7.621 - 79 Y HA 4.768 - 79 Y C 174.868 - 79 Y CA 58.050 - 79 Y CB 42.403 - 79 Y N 110.460 - 80 I HN 7.380 - 80 I HA 3.987 - 80 I C 174.940 - 80 I CA 60.502 - 80 I CB 37.087 - 80 I N 116.326 - 81 A HN 7.105 - 81 A HA 3.737 - 81 A C 176.201 - 81 A CA 51.795 - 81 A CB 19.296 - 81 A N 121.926 - 82 I HN 8.065 - 82 I HA 3.810 - 82 I C 178.132 - 82 I CA 62.826 - 82 I CB 37.150 - 82 I N 120.401 - 83 Q HN 8.587 - 83 Q HA 3.930 - 83 Q C 175.206 - 83 Q CA 57.539 - 83 Q CB 26.451 - 83 Q N 120.576 - 84 A HN 7.733 - 84 A HA 3.904 - 84 A C 179.016 - 84 A CA 52.562 - 84 A CB 19.211 - 84 A N 122.865 - 85 C HN 8.753 - 85 C HA 4.270 - 85 C C 175.543 - 85 C CA 60.502 - 85 C CB 27.053 - 85 C N 119.969 - 86 K HN 7.888 - 86 K HA 4.540 - 86 K C 173.212 - 86 K CA 54.587 - 86 K CB 32.780 - 86 K N 122.633 - 87 E HN 6.421 - 87 E HA 3.863 - 87 E C 177.425 - 87 E CA 56.778 - 87 E CB 30.261 - 87 E N 115.790 - 88 V HN 8.253 - 88 V HA 4.668 - 88 V C 176.072 - 88 V CA 59.108 - 88 V CB 33.436 - 88 V N 120.676 - 89 N HN 8.879 - 89 N HA 4.611 - 89 N C 173.937 - 89 N CA 53.471 - 89 N CB 37.537 - 89 N N 120.902 - 90 L HN 7.530 - 90 L HA 4.573 - 90 L C 175.687 - 90 L CA 53.256 - 90 L CB 45.751 - 90 L N 124.173 - 91 D HN 8.140 - 91 D HA 4.758 - 91 D C 175.765 - 91 D CA 52.428 - 91 D CB 41.325 - 91 D N 119.007 - 92 S HN 8.848 - 92 S HA 4.167 - 92 S C 176.363 - 92 S CA 62.151 - 92 S N 116.459 - 93 Y HN 8.327 - 93 Y HA 4.307 - 93 Y C 178.112 - 93 Y CA 61.871 - 93 Y CB 37.642 - 93 Y N 122.136 - 94 T HN 8.407 - 94 T C 178.273 - 94 T CA 67.634 - 94 T N 118.678 - 95 R HN 8.542 - 95 R HA 3.741 - 95 R C 177.490 - 95 R CA 61.642 - 95 R CB 30.001 - 95 R N 125.765 - 96 E HN 8.606 - 96 E HA 4.047 - 96 E C 178.450 - 96 E CA 59.180 - 96 E CB 28.924 - 96 E N 119.771 - 97 H HN 8.481 - 97 H HA 4.210 - 97 H C 176.867 - 97 H CA 59.063 - 97 H CB 28.055 - 97 H N 117.843 - 98 T HN 7.857 - 98 T HA 3.833 - 98 T C 174.574 - 98 T N 115.275 - 99 K HN 8.155 - 99 K C 179.555 - 99 K CA 59.800 - 99 K CB 31.682 - 99 K N 122.179 - 100 D HN 8.085 - 100 D HA 4.298 - 100 D C 179.124 - 100 D CA 57.066 - 100 D CB 39.646 - 100 D N 120.901 - 101 N HN 7.618 - 101 N HA 4.371 - 101 N C 176.624 - 101 N CA 54.483 - 101 N CB 38.387 - 101 N N 121.393 - 102 L HN 7.343 - 102 L HA 3.888 - 102 L C 177.506 - 102 L CA 56.141 - 102 L CB 41.248 - 102 L N 118.033 - 103 Q HN 7.308 - 103 Q HA 4.076 - 103 Q C 176.722 - 103 Q CA 57.306 - 103 Q CB 28.962 - 103 Q N 115.642 - 104 S HN 7.315 - 104 S HA 4.526 - 104 S C 173.299 - 104 S CA 56.340 - 104 S CB 62.087 - 104 S N 114.760 - 105 V HN 8.385 - 105 V C 175.687 - 105 V CA 65.184 - 105 V CB 31.888 - 105 V N 125.457 - 106 T HN 8.151 - 106 T HA 4.808 - 106 T C 175.099 - 106 T CA 59.393 - 106 T CB 73.135 - 106 T N 119.093 - 107 R HN 8.784 - 107 R HA 4.132 - 107 R C 176.550 - 107 R CA 58.851 - 107 R CB 29.872 - 107 R N 119.389 - 108 G HN 8.006 - 108 G C 175.439 - 108 G CA 44.911 - 108 G N 106.321 - 109 C HN 7.678 - 109 C HA 3.871 - 109 C C 174.934 - 109 C CA 62.524 - 109 C CB 28.907 - 109 C N 121.989 - 110 F HN 8.976 - 110 F HA 5.075 - 110 F C 175.004 - 110 F CA 57.962 - 110 F CB 40.203 - 110 F N 112.972 - 111 D HN 7.736 - 111 D HA 4.346 - 111 D C 178.670 - 111 D CA 58.794 - 111 D CB 39.818 - 111 D N 121.923 - 112 L HN 8.510 - 112 L HA 4.243 - 112 L C 179.433 - 112 L CA 58.430 - 112 L CB 41.569 - 112 L N 120.801 - 113 A HN 8.662 - 113 A HA 4.065 - 113 A C 178.739 - 113 A CA 55.293 - 113 A CB 18.690 - 113 A N 122.377 - 114 Q HN 9.822 - 114 Q HA 3.983 - 114 Q C 178.189 - 114 Q CA 60.373 - 114 Q CB 27.910 - 114 Q N 119.235 - 115 K HN 8.241 - 115 K HA 4.333 - 115 K C 180.260 - 115 K CA 59.753 - 115 K CB 32.390 - 115 K N 119.763 - 116 R HN 8.174 - 116 R HA 4.357 - 116 R C 179.323 - 116 R CA 58.526 - 116 R CB 29.177 - 116 R N 121.121 - 117 I HN 8.412 - 117 I HA 4.232 - 117 I C 177.922 - 117 I CA 61.944 - 117 I CB 35.992 - 117 I N 121.576 - 118 F HN 9.256 - 118 F HA 3.858 - 118 F C 177.021 - 118 F CA 62.958 - 118 F CB 39.285 - 118 F N 123.989 - 119 G HN 8.296 - 119 G C 176.321 - 119 G CA 47.037 - 119 G N 104.873 - 120 L HN 7.910 - 120 L HA 4.319 - 120 L C 179.930 - 120 L CA 58.133 - 120 L CB 41.822 - 120 L N 123.261 - 121 M HN 8.053 - 121 M HA 4.310 - 121 M C 177.972 - 121 M CA 60.197 - 121 M CB 35.232 - 121 M N 118.357 - 122 E HN 8.562 - 122 E HA 3.607 - 122 E C 176.628 - 122 E CA 59.957 - 122 E CB 30.433 - 122 E N 118.525 - 123 K HN 7.663 - 123 K HA 4.413 - 123 K C 176.652 - 123 K CA 57.017 - 123 K CB 33.459 - 123 K N 114.220 - 124 D HN 7.808 - 124 D HA 5.122 - 124 D C 175.735 - 124 D CA 55.588 - 124 D CB 42.702 - 124 D N 117.319 - 125 S HN 7.581 - 125 S HA 4.473 - 125 S C 175.848 - 125 S CA 61.903 - 125 S CB 63.578 - 125 S N 114.598 - 126 Y HN 9.044 - 126 Y CA 61.863 - 126 Y CB 36.532 - 126 Y N 122.114 - 127 P HA 3.819 - 127 P C 179.589 - 127 P CA 65.751 - 127 P CB 30.683 - 128 R HN 6.676 - 128 R HA 4.016 - 128 R C 179.254 - 128 R CA 59.830 - 128 R CB 30.575 - 128 R N 114.135 - 129 F HN 8.486 - 129 F HA 5.629 - 129 F C 177.944 - 129 F CA 60.608 - 129 F CB 38.401 - 129 F N 125.218 - 130 L HN 7.279 - 130 L HA 6.102 - 130 L C 175.898 - 130 L CA 55.720 - 130 L CB 40.602 - 130 L N 117.877 - 131 R HN 6.740 - 131 R HA 4.474 - 131 R C 175.552 - 131 R CA 54.395 - 131 R CB 30.672 - 131 R N 114.217 - 132 S HN 7.685 - 132 S HA 4.447 - 132 S C 174.022 - 132 S CA 58.353 - 132 S CB 65.778 - 132 S N 118.764 - 133 D HN 8.855 - 133 D HA 4.324 - 133 D C 177.466 - 133 D CA 57.445 - 133 D CB 39.852 - 133 D N 122.679 - 134 L HN 7.614 - 134 L HA 4.155 - 134 L C 177.928 - 134 L CA 57.840 - 134 L CB 42.870 - 134 L N 118.257 - 135 Y HN 7.032 - 135 Y HA 4.159 - 135 Y C 177.177 - 135 Y CA 60.707 - 135 Y CB 38.764 - 135 Y N 116.859 - 136 L HN 8.375 - 136 L HA 3.640 - 136 L C 179.533 - 136 L CA 57.442 - 136 L CB 40.712 - 136 L N 118.071 - 137 D HN 8.258 - 137 D HA 4.371 - 137 D C 178.515 - 137 D CA 56.658 - 137 D CB 40.659 - 137 D N 117.536 - 138 L HN 7.336 - 138 L HA 4.069 - 138 L C 178.928 - 138 L CA 56.354 - 138 L CB 42.127 - 138 L N 117.903 - 139 I HN 6.970 - 139 I HA 4.026 - 139 I C 175.966 - 139 I CA 61.944 - 139 I CB 37.694 - 139 I N 110.933 - 141 Q HN 7.633 - 141 Q HA 4.277 - 141 Q C 175.582 - 141 Q CA 56.113 - 141 Q CB 30.029 - 141 Q N 119.544 - 142 K HN 8.261 - 142 K HA 4.291 - 142 K C 176.091 - 142 K CA 56.162 - 142 K CB 32.972 - 142 K N 122.778 - 143 K HN 8.342 - 143 K HA 4.326 - 143 K C 175.524 - 143 K CA 56.374 - 143 K CB 32.835 - 143 K N 124.304 - 144 M HN 8.010 - 144 M CA 56.711 - 144 M CB 33.533 - 144 M N 127.974 - -S2 -2 0.621194598623 M -3 0.617764760945 D -4 0.630259958082 L -5 0.638460712275 S -6 0.655788495835 W -7 0.680982740596 L -8 0.684982280787 D -9 0.667842536695 L -10 0.629339583349 E -11 0.632354563004 K -12 0.680428142487 P -13 0.743860175164 T -16 0.874700157924 E -17 0.875719511125 A -18 0.86645783528 L -19 0.834675583357 K -20 0.787162903659 W -21 0.756337501763 G -22 0.764792969006 E -23 0.812257103145 S -24 0.859544929481 L -25 0.883339400231 E -26 0.883595697342 K -27 0.88208778098 L -28 0.872770620986 L -29 0.869008785894 V -30 0.864663619458 H -31 0.860467106028 K -32 0.851472478189 Y -33 0.851932093277 G -34 0.860076169451 L -35 0.865711931062 A -36 0.866248459803 V -37 0.871927742165 F -38 0.887252324845 Q -39 0.896543201205 A -40 0.898611270335 F -41 0.892833587992 L -42 0.875834499808 R -43 0.836924469288 T -44 0.81208465071 E -45 0.812024689987 F -46 0.843221412536 S -47 0.866258076252 E -48 0.863706865822 E -49 0.855330600769 N -50 0.859650489218 L -51 0.89187054327 E -52 0.920518849544 F -53 0.934348211284 W -54 0.923880143107 L -55 0.916763166271 A -56 0.918700096117 C -57 0.920649116398 E -58 0.914612560956 D -59 0.895446377428 F -60 0.885513466022 K -66 0.86051035959 S -67 0.860997271442 K -68 0.875938668997 M -69 0.873003277363 A -70 0.8655651096 S -71 0.855688834602 K -72 0.860445765878 A -73 0.872654106422 K -74 0.883276993717 K -75 0.887210901552 I -76 0.875835915581 F -77 0.847111776963 A -78 0.820007798794 E -79 0.815935591638 Y -80 0.821143284292 I -81 0.832309067557 A -82 0.819171227612 I -83 0.811769743235 Q -84 0.808835193675 A -85 0.827680081556 C -86 0.85128425797 K -87 0.85512636046 E -88 0.842870890974 V -89 0.800740147166 N -90 0.796157567726 L -91 0.796638738781 D -92 0.847476480137 S -93 0.878489382483 Y -94 0.911385272248 T -95 0.911698601537 R -96 0.902815821436 E -97 0.896699702863 H -98 0.8979434971 T -99 0.901104325312 K -100 0.890406807018 D -101 0.85298100419 N -102 0.823235594601 L -103 0.807688245724 Q -104 0.816595345292 S -105 0.821705884049 V -106 0.82020830012 T -107 0.826586422493 R -108 0.837425489334 G -109 0.867404217618 C -110 0.881778204825 F -111 0.89352616648 D -112 0.881204752788 L -113 0.877827540187 A -114 0.876841952732 Q -115 0.866544961517 K -116 0.860100237849 R -117 0.854088681979 I -118 0.867525879357 F -119 0.868099052005 G -120 0.871845369552 L -121 0.866390661979 M -122 0.863718579928 E -123 0.848103338786 K -124 0.857254579623 D -125 0.872549232828 S -126 0.9022228367 Y -127 0.91101809691 P -128 0.920333733834 R -129 0.920363101707 F -130 0.9047267773 L -131 0.876446440844 R -132 0.847417235644 S -133 0.848182267912 D -134 0.855623855331 L -135 0.879184666289 Y -136 0.882488285694 L -137 0.876444462851 D -138 0.827730353389 L -139 0.756983136709 I -141 0.556423904137 Q -142 0.46048788424 K -143 0.397353497443 K -144 0.362494703559 M - -pH -5.50 diff --git a/train_model/shifts/15209.tab b/train_model/shifts/15209.tab deleted file mode 100644 index 5935cd9..0000000 --- a/train_model/shifts/15209.tab +++ /dev/null @@ -1,638 +0,0 @@ - -DATA SEQUENCE MEIKLIKGPK GLGFSIAGGV GNQHIPGDNS IYVTKIIEGG AAHKDGKLQI -DATA SEQUENCE GDKLLAVNNV CLEEVTHEEA VTALKNTSDF VYLKVAKPTG SH - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M HA 3.980 - 1 M C 175.100 - 1 M CA 55.000 - 1 M CB 33.600 - 2 E HN 8.900 - 2 E HA 5.170 - 2 E C 175.100 - 2 E CA 55.000 - 2 E CB 32.000 - 2 E N 127.300 - 3 I HN 8.970 - 3 I HA 4.110 - 3 I C 173.500 - 3 I CA 60.400 - 3 I CB 42.200 - 3 I N 126.200 - 4 K HN 8.440 - 4 K HA 4.850 - 4 K C 175.200 - 4 K CA 54.300 - 4 K CB 33.900 - 4 K N 129.200 - 5 L HN 8.930 - 5 L HA 4.670 - 5 L C 174.900 - 5 L CA 52.600 - 5 L CB 45.900 - 5 L N 125.400 - 6 I HN 8.100 - 6 I HA 4.320 - 6 I C 173.500 - 6 I CA 59.800 - 6 I CB 38.100 - 6 I N 121.700 - 7 K HN 8.490 - 7 K HA 3.540 - 7 K C 176.300 - 7 K CA 58.000 - 7 K CB 33.500 - 7 K N 127.700 - 8 G HN 7.390 - 8 G HA2 3.900 - 8 G HA3 4.560 - 8 G C 173.700 - 8 G CA 44.000 - 8 G N 113.000 - 9 P HA 4.230 - 9 P C 176.200 - 10 K HN 8.350 - 10 K HA 4.360 - 10 K C 178.400 - 10 K CA 55.000 - 10 K CB 31.500 - 10 K N 122.400 - 11 G HN 7.820 - 11 G HA2 4.420 - 11 G HA3 3.330 - 11 G C 175.300 - 11 G CA 44.100 - 11 G N 108.200 - 12 L HN 11.680 - 12 L HA 4.130 - 12 L C 177.300 - 12 L CA 56.300 - 12 L CB 42.800 - 12 L N 130.000 - 13 G HN 9.100 - 13 G HA2 3.770 - 13 G HA3 4.290 - 13 G C 176.400 - 13 G CA 45.800 - 13 G N 106.200 - 14 F HN 7.740 - 14 F HA 4.950 - 14 F C 171.500 - 14 F CA 56.200 - 14 F CB 40.900 - 14 F N 118.200 - 15 S HN 8.580 - 15 S HA 5.340 - 15 S CA 56.200 - 15 S CB 64.300 - 15 S N 114.000 - 16 I HN 8.560 - 16 I HA 5.630 - 16 I C 174.200 - 16 I CA 57.900 - 16 I CB 43.100 - 16 I N 113.900 - 17 A HN 9.030 - 17 A HA 5.030 - 17 A C 176.600 - 17 A CA 49.900 - 17 A CB 25.300 - 17 A N 122.700 - 18 G HN 8.560 - 18 G HA2 4.980 - 18 G HA3 5.290 - 18 G C 175.300 - 18 G CA 44.200 - 18 G N 106.200 - 19 G HN 6.340 - 19 G HA2 4.380 - 19 G HA3 3.920 - 19 G C 174.900 - 19 G CA 43.400 - 19 G N 107.600 - 20 V HN 8.630 - 20 V HA 3.450 - 20 V C 179.000 - 20 V CA 64.500 - 20 V CB 31.700 - 20 V N 122.000 - 21 G HN 9.410 - 21 G HA2 4.120 - 21 G HA3 3.580 - 21 G C 173.700 - 21 G CA 44.900 - 21 G N 119.000 - 22 N HN 8.460 - 22 N HA 4.820 - 22 N C 174.800 - 22 N CA 53.000 - 22 N CB 40.800 - 22 N N 123.600 - 23 Q HN 8.260 - 23 Q HA 4.020 - 23 Q C 178.500 - 23 Q CA 58.200 - 23 Q N 117.000 - 24 H HN 10.230 - 24 H HA 4.680 - 24 H C 174.900 - 24 H CA 61.900 - 24 H CB 32.000 - 24 H N 124.900 - 25 I HN 6.890 - 25 I HA 4.130 - 25 I C 173.300 - 25 I CA 57.200 - 25 I CB 41.900 - 25 I N 118.100 - 26 P HA 4.040 - 26 P C 178.100 - 26 P CA 64.300 - 26 P CB 31.600 - 27 G HN 8.180 - 27 G HA2 4.050 - 27 G HA3 3.670 - 27 G C 172.800 - 27 G CA 45.700 - 27 G N 112.200 - 28 D HN 8.070 - 28 D HA 4.790 - 28 D C 176.600 - 28 D CA 52.300 - 28 D CB 43.600 - 28 D N 121.900 - 29 N HN 9.530 - 29 N HA 4.810 - 29 N C 176.500 - 29 N CA 53.600 - 29 N CB 39.300 - 29 N N 125.300 - 30 S HN 8.770 - 30 S HA 4.280 - 30 S C 171.600 - 30 S CA 60.400 - 30 S CB 63.000 - 30 S N 116.300 - 31 I HN 9.190 - 31 I HA 4.590 - 31 I C 175.000 - 31 I CA 57.100 - 31 I CB 35.400 - 31 I N 123.500 - 32 Y HN 8.250 - 32 Y HA 5.200 - 32 Y C 175.700 - 32 Y CA 56.400 - 32 Y CB 44.100 - 32 Y N 123.900 - 33 V HN 8.580 - 33 V HA 4.460 - 33 V C 178.100 - 33 V CA 62.700 - 33 V CB 32.500 - 33 V N 120.400 - 34 T HN 8.780 - 34 T HA 4.380 - 34 T C 175.100 - 34 T CA 61.900 - 34 T CB 69.500 - 34 T N 118.700 - 35 K HN 7.110 - 35 K HA 4.290 - 35 K C 174.600 - 35 K CA 56.400 - 35 K CB 37.000 - 35 K N 120.500 - 36 I HN 8.530 - 36 I HA 4.240 - 36 I C 175.200 - 36 I CA 59.800 - 36 I CB 38.500 - 36 I N 123.800 - 37 I HN 7.650 - 37 I HA 3.860 - 37 I C 176.700 - 37 I CA 59.200 - 37 I CB 36.900 - 37 I N 126.600 - 38 E HN 9.080 - 38 E HA 2.980 - 38 E C 177.500 - 38 E CA 58.300 - 38 E CB 28.700 - 38 E CG 35.700 - 38 E N 133.400 - 39 G HN 9.480 - 39 G HA2 4.130 - 39 G HA3 3.750 - 39 G C 173.500 - 39 G CA 44.800 - 39 G N 116.600 - 40 G HN 7.640 - 40 G HA2 4.120 - 40 G HA3 3.890 - 40 G C 173.500 - 40 G CA 44.800 - 40 G N 106.700 - 41 A HN 8.580 - 41 A HA 3.980 - 41 A C 173.500 - 41 A CA 56.100 - 41 A CB 18.300 - 41 A N 120.400 - 42 A HN 8.130 - 42 A HA 4.150 - 42 A C 181.300 - 42 A CA 54.900 - 42 A CB 18.400 - 42 A N 119.700 - 43 H HN 9.750 - 43 H HA 4.020 - 43 H C 177.000 - 43 H CA 59.700 - 43 H CB 32.700 - 43 H N 125.400 - 44 K HN 8.320 - 44 K HA 3.650 - 44 K C 178.600 - 44 K CA 59.300 - 44 K CB 32.300 - 44 K N 118.200 - 45 D HN 7.380 - 45 D HA 4.250 - 45 D C 177.800 - 45 D CA 57.000 - 45 D CB 44.100 - 45 D N 117.000 - 46 G HN 7.320 - 46 G HA2 3.860 - 46 G HA3 3.700 - 46 G C 174.600 - 46 G CA 46.300 - 46 G N 103.600 - 47 K HN 7.700 - 47 K HA 4.050 - 47 K C 177.800 - 47 K CA 58.400 - 47 K CB 34.100 - 47 K N 119.900 - 48 L HN 9.310 - 48 L HA 3.750 - 48 L C 175.000 - 48 L CA 55.200 - 48 L CB 43.700 - 48 L CG 26.600 - 48 L N 124.900 - 49 Q HN 8.570 - 49 Q HA 4.380 - 49 Q C 175.100 - 49 Q CA 53.500 - 49 Q CB 33.300 - 49 Q N 123.400 - 50 I HN 8.320 - 50 I HA 3.180 - 50 I C 177.800 - 50 I CA 63.800 - 50 I CB 37.700 - 50 I N 120.300 - 51 G HN 9.070 - 51 G HA2 4.360 - 51 G HA3 3.520 - 51 G C 174.200 - 51 G CA 44.500 - 51 G N 117.000 - 52 D HN 7.750 - 52 D HA 4.470 - 52 D C 174.700 - 52 D CA 55.800 - 52 D CB 40.400 - 52 D N 122.000 - 53 K HN 8.230 - 53 K HA 4.560 - 53 K C 176.400 - 53 K CA 54.000 - 53 K CB 35.200 - 53 K N 121.600 - 54 L HN 8.350 - 54 L HA 4.350 - 54 L C 174.700 - 54 L CA 54.000 - 54 L CB 42.800 - 54 L N 125.300 - 55 L HN 8.930 - 55 L HA 4.170 - 55 L C 178.900 - 55 L CA 55.500 - 55 L CB 42.600 - 55 L N 122.000 - 56 A HN 7.800 - 56 A HA 4.890 - 56 A C 175.200 - 56 A CA 52.100 - 56 A CB 22.500 - 56 A N 120.500 - 57 V HN 8.360 - 57 V HA 4.780 - 57 V C 173.700 - 57 V CA 59.000 - 57 V CB 33.800 - 57 V N 117.000 - 58 N HN 9.790 - 58 N HA 4.330 - 58 N C 174.700 - 58 N CA 55.000 - 58 N CB 36.300 - 58 N N 128.200 - 60 V HN 8.660 - 60 V HA 3.860 - 60 V C 175.000 - 60 V CA 62.800 - 60 V CB 28.000 - 60 V N 124.400 - 61 C HN 8.570 - 61 C HA 4.010 - 61 C C 174.900 - 61 C CA 60.100 - 61 C CB 27.800 - 61 C N 127.900 - 62 L HN 8.120 - 62 L HA 4.520 - 62 L C 176.000 - 62 L CA 53.600 - 62 L CB 41.700 - 62 L N 126.600 - 63 E HN 8.020 - 63 E HA 4.310 - 63 E C 174.800 - 63 E CA 57.200 - 63 E CB 31.300 - 63 E N 122.900 - 64 E HN 8.570 - 64 E HA 3.510 - 64 E C 175.000 - 64 E CA 55.900 - 64 E CB 26.800 - 64 E CG 35.200 - 64 E N 122.100 - 65 V HN 8.570 - 65 V HA 4.760 - 65 V C 176.700 - 65 V CA 58.200 - 65 V CB 34.600 - 65 V N 113.300 - 66 T HN 8.550 - 66 T HA 4.500 - 66 T C 174.900 - 66 T CA 61.600 - 66 T CB 70.700 - 66 T N 111.100 - 67 H HN 9.540 - 67 H HA 3.750 - 67 H C 177.100 - 67 H CA 61.200 - 67 H CB 28.800 - 67 H N 121.300 - 68 E HN 8.690 - 68 E HA 3.770 - 68 E C 179.500 - 68 E CA 59.900 - 68 E CB 29.100 - 68 E CG 36.600 - 68 E N 114.800 - 69 E HN 7.730 - 69 E HA 3.780 - 69 E C 179.800 - 69 E CA 59.500 - 69 E CB 30.200 - 69 E N 120.500 - 70 A HN 7.750 - 70 A HA 3.750 - 70 A C 178.300 - 70 A CA 55.100 - 70 A CB 18.400 - 70 A N 122.900 - 71 V HN 8.190 - 71 V HA 2.950 - 71 V C 177.900 - 71 V CA 67.500 - 71 V CB 31.900 - 71 V N 117.700 - 72 T HN 8.240 - 72 T HA 3.560 - 72 T C 175.900 - 72 T CA 66.500 - 72 T CB 68.800 - 72 T N 115.800 - 73 A HN 7.580 - 73 A HA 3.950 - 73 A C 179.500 - 73 A CA 54.600 - 73 A CB 17.700 - 73 A N 121.900 - 74 L HN 7.740 - 74 L HA 3.780 - 74 L C 179.000 - 74 L CA 57.500 - 74 L CB 42.400 - 74 L N 116.000 - 75 K HN 8.480 - 75 K HA 4.130 - 75 K C 178.300 - 75 K CA 58.300 - 75 K CB 32.800 - 75 K N 119.900 - 76 N HN 7.640 - 76 N HA 4.790 - 76 N C 175.200 - 76 N CA 52.600 - 76 N CB 37.100 - 76 N N 120.400 - 77 T HN 7.480 - 77 T HA 4.300 - 77 T C 174.600 - 77 T CA 59.900 - 77 T CB 71.900 - 77 T N 115.900 - 78 S HN 8.340 - 78 S HA 4.370 - 78 S C 172.800 - 78 S CA 57.600 - 78 S CB 64.000 - 78 S N 115.900 - 79 D HN 8.310 - 79 D HA 4.020 - 79 D C 175.100 - 79 D CA 56.900 - 79 D CB 40.500 - 79 D N 117.900 - 80 F HN 7.730 - 80 F HA 4.870 - 80 F C 175.100 - 80 F CA 57.000 - 80 F CB 40.300 - 80 F N 117.800 - 81 V HN 8.970 - 81 V HA 4.320 - 81 V C 173.200 - 81 V CA 61.600 - 81 V CB 34.500 - 81 V N 123.700 - 82 Y HN 8.690 - 82 Y HA 4.890 - 82 Y C 176.000 - 82 Y CA 56.700 - 82 Y CB 38.800 - 82 Y N 125.500 - 83 L HN 9.390 - 83 L HA 4.930 - 83 L C 175.500 - 83 L CA 53.200 - 83 L CB 44.300 - 83 L N 126.200 - 84 K HN 8.190 - 84 K HA 4.940 - 84 K C 175.900 - 84 K CA 55.700 - 84 K CB 34.600 - 84 K N 123.900 - 85 V HN 8.770 - 85 V HA 5.040 - 85 V C 174.500 - 85 V CA 59.500 - 85 V CB 36.100 - 85 V N 121.800 - 86 A HN 9.040 - 86 A HA 4.700 - 86 A C 176.300 - 86 A CA 50.700 - 86 A CB 21.400 - 86 A N 126.700 - 87 K HN 8.480 - 87 K HA 4.640 - 87 K C 175.200 - 87 K CA 53.100 - 87 K CB 31.700 - 87 K N 124.800 - 88 P HA 4.460 - 88 P C 177.400 - 88 P CA 66.300 - 88 P CB 32.000 - 89 T HN 8.290 - 89 T HA 4.200 - 89 T C 175.300 - 89 T CA 62.200 - 89 T CB 69.900 - 89 T N 114.400 - 90 G HN 8.310 - 90 G HA2 3.860 - 90 G HA3 3.860 - 90 G C 174.100 - 90 G CA 45.300 - 90 G N 111.100 - 91 S HN 8.090 - 91 S HA 4.240 - 91 S C 174.400 - 91 S CA 58.200 - 91 S CB 63.900 - 91 S N 115.500 - 92 H HN 8.420 - 92 H HA 4.500 - 92 H N 120.300 - -S2 -1 0.853814812473 M -2 0.857594634942 E -3 0.864812999942 I -4 0.869365957298 K -5 0.868177344726 L -6 0.853534205101 I -7 0.832977552842 K -8 0.807899388485 G -9 0.794540523585 P -10 0.801637296197 K -11 0.820875608789 G -12 0.847906796078 L -13 0.867341143513 G -14 0.896547488351 F -15 0.919989190304 S -16 0.934260787576 I -17 0.920144001633 A -18 0.898892609563 G -19 0.8670715165 G -20 0.836415151311 V -21 0.809199849838 G -22 0.818546391933 N -23 0.847857232571 Q -24 0.878226126055 H -25 0.85329690621 I -26 0.808223136711 P -27 0.767365648928 G -28 0.757441582413 D -29 0.783306312076 N -30 0.823142485724 S -31 0.855242346757 I -32 0.823695828832 Y -33 0.777818721078 V -34 0.739625361725 T -35 0.750031532943 K -36 0.793826854358 I -37 0.841532429784 I -38 0.856079418869 E -39 0.843943667543 G -40 0.840217004746 G -41 0.869026279338 A -42 0.897201504167 A -43 0.923390885428 H -44 0.912560230741 K -45 0.894393398179 D -46 0.850340426463 G -47 0.828777667995 K -48 0.827078509019 L -49 0.840999537933 Q -50 0.850068543412 I -51 0.838135920648 G -52 0.829696242046 D -53 0.80053093213 K -54 0.796688906614 L -55 0.812079589108 L -56 0.855696003482 A -57 0.879298620716 V -58 0.864825982144 N -60 0.810575229258 V -61 0.794358395758 C -62 0.784964532331 L -63 0.801254346677 E -64 0.821579630319 E -65 0.86180730242 V -66 0.88239856794 T -67 0.916448753635 H -68 0.922180187467 E -69 0.924510151394 E -70 0.916061621238 A -71 0.914407915814 V -72 0.90581693802 T -73 0.886022067492 A -74 0.845466019754 L -75 0.794676665121 K -76 0.747356839212 N -77 0.757345928933 T -78 0.783063072592 S -79 0.836023229613 D -80 0.827493744688 F -81 0.839204176941 V -82 0.834055329257 Y -83 0.862224949482 L -84 0.867370490191 K -85 0.876813938561 V -86 0.842897765529 A -87 0.775761766098 K -88 0.660450719092 P -89 0.515966295532 T -90 0.408460049637 G -91 0.288397020527 S -92 0.249980016186 H - -pH -6.50 diff --git a/train_model/shifts/15219.tab b/train_model/shifts/15219.tab deleted file mode 100644 index b2067f1..0000000 --- a/train_model/shifts/15219.tab +++ /dev/null @@ -1,1149 +0,0 @@ -REMARK 11 D HN 8.010 26.507 14.157 -REMARK 11 D C 176.000 26.507 14.157 -REMARK 11 D CA 55.210 26.507 14.157 -REMARK 11 D CB 41.310 26.507 14.157 -REMARK 11 D N 120.051 26.507 14.157 -REMARK 24 V HN 6.990 25.120 14.157 -REMARK 24 V C 176.300 25.120 14.157 -REMARK 24 V CA 60.610 25.120 14.157 -REMARK 24 V CB 31.210 25.120 14.157 -REMARK 24 V N 106.751 25.120 14.157 -REMARK 25 E HN 7.180 29.013 14.157 -REMARK 25 E C 174.400 29.013 14.157 -REMARK 25 E CA 54.910 29.013 14.157 -REMARK 25 E CB 29.510 29.013 14.157 -REMARK 25 E N 126.551 29.013 14.157 -REMARK 45 D HN 8.000 23.453 14.157 -REMARK 45 D C 173.800 23.453 14.157 -REMARK 45 D CA 52.610 23.453 14.157 -REMARK 45 D CB 41.010 23.453 14.157 -REMARK 45 D N 121.951 23.453 14.157 - -DATA SEQUENCE GSHMTSSANE DMPVERILEA ELAVEPKTET YVEANMGLNP SSPNDPVTNI -DATA SEQUENCE CQAADKQLFT LVEWAKRIPH FSELPLDDQV ILLRAGWNEL LIASFSHRSI -DATA SEQUENCE AVKDGILLAT GLHVHRNSAH SAGVGAIFDR VLTELVSKMR DMQMDKTELG -DATA SEQUENCE CLRAIVLFNP DSKGLSNPAE VEALREKVYA SLEAYCKHKY PEQPGRFAKL -DATA SEQUENCE LLRLPALRSI GLKCLEHLFF FKLIGDTPID TFLMEMLEAP HQMT - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 7 S C 174.800 - 7 S CA 58.360 - 7 S CB 63.620 - 8 A HN 8.300 - 8 A C 178.200 - 8 A CA 53.390 - 8 A CB 18.810 - 8 A N 126.551 - 9 N HN 8.250 - 9 N C 175.900 - 9 N CA 54.260 - 9 N CB 39.120 - 9 N N 117.551 - 10 E HN 7.990 - 10 E C 176.800 - 10 E CA 57.200 - 10 E CB 29.980 - 10 E N 119.851 - 12 M HN 8.110 - 12 M CA 51.800 - 12 M CB 31.380 - 12 M N 119.751 - 13 P C 180.300 - 13 P CA 62.500 - 13 P CB 32.020 - 14 V HN 9.150 - 14 V C 178.200 - 14 V CA 65.350 - 14 V CB 31.010 - 14 V N 123.151 - 15 E HN 9.680 - 15 E C 179.900 - 15 E CA 60.300 - 15 E CB 28.680 - 15 E N 121.851 - 16 R HN 7.190 - 16 R C 179.100 - 16 R CA 57.400 - 16 R CB 32.120 - 16 R N 117.051 - 17 I HN 7.130 - 17 I C 177.400 - 17 I CA 65.380 - 17 I CB 37.490 - 17 I N 123.651 - 18 L HN 8.290 - 18 L C 178.400 - 18 L CA 58.030 - 18 L CB 40.270 - 18 L N 121.651 - 19 E HN 7.760 - 19 E C 179.100 - 19 E CA 59.500 - 19 E CB 29.780 - 19 E N 117.351 - 20 A HN 7.450 - 20 A C 179.000 - 20 A CA 55.690 - 20 A CB 18.010 - 20 A N 122.951 - 21 E HN 7.660 - 21 E C 180.400 - 21 E CA 58.900 - 21 E CB 30.280 - 21 E N 116.451 - 22 L HN 8.540 - 22 L C 180.000 - 22 L CA 57.130 - 22 L CB 41.270 - 22 L N 118.151 - 23 A HN 8.100 - 23 A C 179.500 - 23 A CA 54.590 - 23 A CB 18.310 - 23 A N 121.351 - 26 P C 176.900 - 26 P CA 63.000 - 26 P CB 32.220 - 27 K HN 8.470 - 27 K C 176.900 - 27 K CA 55.800 - 27 K CB 32.320 - 27 K N 123.151 - 28 T HN 8.010 - 28 T C 174.600 - 28 T CA 62.040 - 28 T CB 69.720 - 28 T N 117.451 - 29 E HN 8.600 - 29 E C 176.500 - 29 E CA 57.000 - 29 E CB 30.080 - 29 E N 124.551 - 30 T HN 7.920 - 30 T C 174.100 - 30 T CA 61.940 - 30 T CB 69.920 - 30 T N 115.651 - 31 Y HN 8.130 - 31 Y C 175.600 - 31 Y CA 57.660 - 31 Y CB 38.520 - 31 Y N 124.251 - 32 V HN 7.890 - 32 V C 175.900 - 32 V CA 62.150 - 32 V CB 33.210 - 32 V N 123.251 - 33 E HN 8.310 - 33 E C 176.800 - 33 E CA 57.000 - 33 E CB 29.980 - 33 E N 125.151 - 34 A HN 8.230 - 34 A C 177.700 - 34 A CA 52.990 - 34 A CB 19.010 - 34 A N 125.451 - 35 N HN 8.270 - 35 N C 175.500 - 35 N CA 53.260 - 35 N CB 38.520 - 35 N N 117.851 - 36 M HN 8.170 - 36 M C 176.800 - 36 M CA 56.000 - 36 M CB 32.480 - 36 M N 121.251 - 37 G HN 8.250 - 37 G C 173.800 - 37 G CA 44.610 - 37 G N 110.051 - 38 L HN 7.760 - 38 L C 176.100 - 38 L CA 54.630 - 38 L CB 42.570 - 38 L N 122.351 - 39 N HN 8.060 - 39 N C 173.300 - 39 N CA 50.760 - 39 N CB 40.420 - 39 N N 120.051 - 40 P C 177.200 - 40 P CA 63.600 - 40 P CB 32.020 - 41 S HN 8.250 - 41 S C 174.300 - 41 S CA 58.360 - 41 S CB 63.420 - 41 S N 115.851 - 42 S HN 8.000 - 42 S C 172.800 - 42 S CA 56.060 - 42 S CB 63.420 - 42 S N 119.051 - 43 P C 177.400 - 43 P CA 59.600 - 44 N HN 7.880 - 44 N C 174.500 - 44 N CA 52.560 - 44 N CB 39.020 - 44 N N 116.951 - 46 P C 178.500 - 46 P CA 65.400 - 47 V HN 7.830 - 47 V C 177.200 - 47 V CA 67.950 - 47 V CB 30.910 - 47 V N 118.351 - 48 T HN 7.460 - 48 T C 176.800 - 48 T CA 65.940 - 48 T CB 67.620 - 48 T N 118.251 - 49 N HN 7.830 - 49 N C 178.500 - 49 N CA 56.460 - 49 N CB 37.420 - 49 N N 119.251 - 50 I HN 8.470 - 50 I C 176.800 - 50 I CA 66.380 - 50 I CB 37.890 - 50 I N 123.751 - 51 C HN 8.400 - 51 C C 176.700 - 51 C CA 57.960 - 51 C CB 31.220 - 51 C N 118.851 - 52 Q HN 8.220 - 52 Q C 178.600 - 52 Q CA 59.600 - 52 Q CB 28.280 - 52 Q N 121.451 - 53 A HN 7.550 - 53 A C 178.200 - 53 A CA 55.290 - 53 A CB 18.510 - 53 A N 123.651 - 54 A HN 8.290 - 54 A C 178.100 - 54 A CA 55.590 - 54 A CB 18.510 - 54 A N 120.251 - 55 D HN 7.560 - 55 D C 177.200 - 55 D CA 58.760 - 55 D CB 44.420 - 55 D N 115.851 - 56 K HN 7.390 - 56 K C 180.900 - 56 K CA 59.500 - 56 K CB 32.520 - 56 K N 115.451 - 57 Q HN 8.450 - 57 Q C 178.800 - 57 Q CA 56.100 - 57 Q CB 30.380 - 57 Q N 116.251 - 58 L HN 8.180 - 58 L C 178.300 - 58 L CA 58.030 - 58 L CB 41.170 - 58 L N 127.751 - 59 F HN 7.150 - 59 F C 179.700 - 59 F CA 62.760 - 59 F CB 38.420 - 59 F N 115.751 - 60 T HN 7.150 - 60 T C 175.700 - 60 T CA 64.440 - 60 T CB 68.720 - 60 T N 113.151 - 61 L HN 8.260 - 61 L C 178.300 - 61 L CA 57.130 - 61 L CB 41.570 - 61 L N 126.051 - 62 V HN 7.270 - 62 V C 176.700 - 62 V CA 67.150 - 62 V CB 31.710 - 62 V N 117.951 - 63 E HN 6.790 - 63 E C 178.700 - 63 E CA 59.000 - 63 E CB 28.880 - 63 E N 117.751 - 64 W HN 8.380 - 64 W C 176.700 - 64 W CA 61.960 - 64 W CB 28.320 - 64 W N 120.751 - 65 A HN 8.300 - 65 A C 179.000 - 65 A CA 54.990 - 65 A CB 17.010 - 65 A N 121.451 - 66 K HN 7.450 - 66 K C 178.800 - 66 K CA 59.300 - 66 K CB 32.720 - 66 K N 112.151 - 67 R HN 7.330 - 67 R C 176.400 - 67 R CA 56.000 - 67 R CB 30.520 - 67 R N 118.951 - 68 I HN 7.360 - 68 I C 174.900 - 68 I CA 55.480 - 68 I CB 34.390 - 68 I N 127.251 - 69 P C 174.800 - 69 P CA 64.700 - 69 P CB 31.820 - 70 H HN 7.960 - 70 H C 176.100 - 70 H CA 58.460 - 70 H CB 27.820 - 70 H N 111.751 - 71 F HN 8.050 - 71 F C 177.000 - 71 F CA 63.160 - 71 F CB 39.020 - 71 F N 125.551 - 72 S HN 9.090 - 72 S C 174.200 - 72 S CA 60.460 - 72 S CB 63.120 - 72 S N 111.451 - 73 E HN 7.110 - 73 E C 178.100 - 73 E CA 56.200 - 73 E CB 29.980 - 73 E N 118.651 - 74 L HN 7.210 - 74 L C 174.900 - 74 L CA 53.530 - 74 L CB 40.670 - 74 L N 122.451 - 75 P C 178.100 - 75 P CA 63.300 - 75 P CB 32.020 - 76 L HN 8.720 - 76 L C 178.400 - 76 L CA 58.730 - 76 L CB 41.370 - 76 L N 129.451 - 77 D HN 8.650 - 77 D C 179.200 - 77 D CA 57.360 - 77 D CB 40.320 - 77 D N 114.951 - 78 D HN 7.140 - 78 D C 177.500 - 78 D CA 56.860 - 78 D CB 40.320 - 78 D N 119.551 - 79 Q HN 7.740 - 79 Q C 178.900 - 79 Q CA 59.700 - 79 Q N 121.951 - 80 V HN 7.780 - 80 V C 177.900 - 80 V CA 66.550 - 80 V CB 30.010 - 80 V N 117.351 - 81 I HN 7.480 - 81 I C 179.100 - 81 I CA 65.480 - 81 I CB 38.590 - 81 I N 120.551 - 82 L HN 8.620 - 82 L C 181.700 - 82 L CA 58.030 - 82 L CB 40.570 - 82 L N 119.251 - 83 L HN 8.030 - 83 L C 179.200 - 83 L CA 58.430 - 83 L CB 42.570 - 83 L N 120.751 - 84 R HN 8.780 - 84 R C 178.300 - 84 R CA 60.400 - 84 R CB 31.720 - 84 R N 119.951 - 85 A HN 8.440 - 85 A C 180.200 - 85 A CA 54.090 - 85 A CB 18.810 - 85 A N 119.151 - 86 G HN 7.660 - 86 G C 175.800 - 86 G CA 45.210 - 86 G N 103.351 - 87 W HN 8.070 - 87 W C 174.900 - 87 W CA 60.560 - 87 W CB 26.820 - 87 W N 120.051 - 88 N HN 7.040 - 88 N C 175.900 - 88 N CA 57.160 - 88 N CB 34.420 - 88 N N 118.251 - 89 E HN 6.800 - 89 E C 178.400 - 89 E CA 60.200 - 89 E N 121.651 - 90 L HN 8.200 - 90 L C 180.600 - 90 L CA 58.130 - 90 L N 118.551 - 91 L HN 8.320 - 91 L C 179.700 - 91 L CA 57.530 - 91 L CB 41.770 - 91 L N 119.751 - 92 I HN 7.870 - 92 I C 179.100 - 92 I CA 63.480 - 92 I CB 38.090 - 92 I N 121.151 - 93 A HN 8.150 - 93 A C 177.700 - 93 A CA 55.590 - 93 A CB 16.410 - 93 A N 123.451 - 94 S HN 6.600 - 94 S C 178.300 - 94 S CA 62.360 - 94 S CB 60.420 - 94 S N 109.851 - 95 F HN 8.130 - 95 F C 179.100 - 95 F CA 59.660 - 95 F CB 36.220 - 95 F N 119.651 - 96 S HN 7.680 - 96 S C 174.100 - 96 S CA 63.560 - 96 S CB 61.520 - 96 S N 126.251 - 97 H HN 7.370 - 97 H C 178.600 - 97 H CA 61.860 - 97 H CB 32.620 - 97 H N 122.151 - 98 R HN 7.550 - 98 R C 178.200 - 98 R CA 58.100 - 98 R CB 31.120 - 98 R N 119.551 - 99 S HN 7.330 - 99 S C 173.500 - 99 S CA 59.860 - 99 S CB 63.020 - 99 S N 111.551 - 100 I HN 7.140 - 100 I C 176.800 - 100 I CA 65.280 - 100 I CB 38.990 - 100 I N 118.651 - 101 A HN 7.470 - 101 A C 177.100 - 101 A CA 52.590 - 101 A CB 19.610 - 101 A N 120.551 - 102 V HN 7.590 - 102 V C 175.100 - 102 V CA 60.150 - 102 V CB 33.810 - 102 V N 116.551 - 103 K HN 8.520 - 103 K C 176.700 - 103 K CA 55.700 - 103 K CB 33.320 - 103 K N 124.851 - 104 D HN 8.840 - 104 D C 174.000 - 104 D CA 55.460 - 104 D CB 40.020 - 104 D N 122.351 - 105 G HN 7.460 - 105 G CA 45.910 - 105 G N 103.551 - 106 I HN 8.390 - 106 I C 173.300 - 106 I CA 58.180 - 106 I CB 42.090 - 106 I N 111.051 - 107 L HN 8.190 - 107 L C 175.400 - 107 L CA 52.830 - 107 L CB 43.270 - 107 L N 124.851 - 108 L HN 8.670 - 108 L C 180.600 - 108 L CA 53.230 - 108 L CB 43.070 - 108 L N 123.451 - 109 A HN 11.200 - 109 A C 177.800 - 109 A CA 54.590 - 109 A CB 19.310 - 109 A N 128.051 - 110 T HN 6.970 - 110 T C 175.500 - 110 T CA 60.640 - 110 T CB 69.220 - 110 T N 102.551 - 111 G HN 8.000 - 111 G C 172.900 - 111 G CA 44.510 - 111 G N 110.051 - 112 L HN 6.320 - 112 L C 174.800 - 112 L CA 54.130 - 112 L CB 43.870 - 112 L N 119.951 - 113 H HN 8.470 - 113 H C 175.700 - 113 H CA 54.660 - 113 H CB 32.420 - 113 H N 123.151 - 114 V HN 8.640 - 114 V C 174.300 - 114 V CA 61.550 - 114 V CB 33.710 - 114 V N 125.451 - 115 H HN 8.810 - 115 H C 176.700 - 115 H CA 56.960 - 115 H CB 32.720 - 115 H N 128.451 - 116 R HN 8.520 - 116 R C 177.800 - 116 R CA 60.000 - 116 R CB 30.720 - 116 R N 126.251 - 118 S C 176.600 - 118 S CA 60.460 - 118 S CB 61.820 - 119 A HN 7.220 - 119 A C 179.300 - 119 A CA 54.890 - 119 A CB 17.210 - 119 A N 124.351 - 120 H HN 8.220 - 120 H C 180.200 - 120 H CA 60.560 - 120 H CB 30.820 - 120 H N 117.451 - 121 S HN 8.040 - 121 S C 174.700 - 121 S CA 61.360 - 121 S CB 62.620 - 121 S N 118.051 - 122 A HN 7.310 - 122 A C 177.400 - 122 A CA 51.990 - 122 A CB 20.110 - 122 A N 121.651 - 123 G HN 7.490 - 123 G C 175.600 - 123 G CA 45.510 - 123 G N 105.351 - 124 V HN 7.460 - 124 V C 174.900 - 124 V CA 59.150 - 124 V CB 30.910 - 124 V N 112.551 - 125 G HN 8.430 - 125 G C 174.700 - 125 G CA 44.910 - 125 G N 110.651 - 127 I C 175.800 - 127 I CA 60.180 - 127 I CB 44.690 - 128 F HN 7.600 - 128 F C 177.300 - 128 F CA 62.360 - 128 F CB 38.520 - 128 F N 126.951 - 129 D HN 8.790 - 129 D C 180.000 - 129 D CA 57.360 - 129 D CB 39.620 - 129 D N 118.851 - 130 R HN 7.720 - 130 R C 178.800 - 130 R CA 60.800 - 130 R CB 29.520 - 130 R N 121.551 - 131 V HN 7.790 - 131 V C 179.100 - 131 V CA 67.250 - 131 V CB 30.510 - 131 V N 120.651 - 132 L HN 7.940 - 132 L C 179.300 - 132 L CA 58.130 - 132 L CB 40.970 - 132 L N 118.951 - 133 T HN 8.590 - 133 T C 175.900 - 133 T CA 65.740 - 133 T CB 69.620 - 133 T N 115.251 - 134 E HN 8.800 - 134 E C 176.600 - 134 E CA 57.800 - 134 E CB 30.080 - 134 E N 119.151 - 135 L HN 6.930 - 135 L C 176.300 - 135 L CA 55.430 - 135 L CB 42.770 - 135 L N 113.451 - 136 V HN 8.360 - 136 V C 178.800 - 136 V CA 67.850 - 136 V CB 31.710 - 136 V N 120.451 - 137 S HN 8.600 - 137 S C 175.900 - 137 S CA 62.060 - 137 S CB 63.920 - 137 S N 111.951 - 138 K HN 6.080 - 138 K C 179.500 - 138 K CA 57.300 - 138 K CB 30.920 - 138 K N 118.051 - 139 M HN 8.390 - 139 M C 177.600 - 139 M CA 60.500 - 139 M CB 32.280 - 139 M N 120.151 - 140 R HN 8.410 - 140 R C 180.000 - 140 R CA 59.100 - 140 R CB 30.020 - 140 R N 120.151 - 141 D HN 8.530 - 141 D C 178.000 - 141 D CA 57.360 - 141 D CB 40.220 - 141 D N 121.951 - 142 M HN 7.450 - 142 M C 175.100 - 142 M CA 55.300 - 142 M CB 33.880 - 142 M N 114.351 - 143 Q HN 7.840 - 143 Q C 176.100 - 143 Q CA 56.300 - 143 Q CB 26.180 - 143 Q N 120.451 - 144 M HN 7.860 - 144 M C 177.000 - 144 M CA 56.800 - 144 M CB 34.780 - 144 M N 120.151 - 145 D HN 10.500 - 145 D C 176.300 - 145 D CA 52.860 - 145 D CB 41.820 - 145 D N 137.151 - 146 K HN 8.360 - 146 K C 178.900 - 146 K CA 59.500 - 146 K CB 32.920 - 146 K N 116.451 - 147 T HN 8.080 - 147 T C 176.600 - 147 T CA 67.740 - 147 T CB 69.420 - 147 T N 120.651 - 148 E HN 8.800 - 148 E C 178.600 - 148 E CA 60.100 - 148 E CB 30.280 - 148 E N 125.151 - 149 L HN 8.130 - 149 L C 178.700 - 149 L CA 57.530 - 149 L CB 40.670 - 149 L N 119.051 - 150 G HN 8.140 - 150 G C 176.400 - 150 G CA 46.910 - 150 G N 107.251 - 151 C HN 8.400 - 151 C C 176.900 - 151 C CA 63.860 - 151 C CB 29.620 - 151 C N 119.251 - 152 L HN 8.550 - 152 L C 179.100 - 152 L CA 58.730 - 152 L CB 41.970 - 152 L N 121.851 - 153 R HN 8.540 - 153 R C 177.600 - 153 R CA 61.100 - 153 R CB 29.920 - 153 R N 117.251 - 154 A HN 8.760 - 154 A C 178.300 - 154 A CA 55.290 - 154 A CB 18.310 - 154 A N 123.651 - 155 I HN 8.280 - 155 I C 178.600 - 155 I CA 66.980 - 155 I CB 39.390 - 155 I N 120.351 - 156 V HN 8.760 - 156 V C 176.400 - 156 V CA 65.850 - 156 V N 110.251 - 157 L HN 7.950 - 157 L C 178.500 - 157 L CA 58.030 - 157 L CB 42.070 - 157 L N 124.251 - 158 F HN 7.230 - 158 F C 181.300 - 158 F CA 57.060 - 158 F CB 40.220 - 158 F N 115.751 - 159 N HN 8.220 - 159 N C 177.400 - 159 N CA 55.860 - 159 N CB 39.720 - 159 N N 119.551 - 160 P C 175.600 - 160 P CA 63.300 - 160 P CB 32.420 - 161 D HN 7.800 - 161 D C 176.600 - 161 D CA 54.660 - 161 D CB 41.120 - 161 D N 119.651 - 162 S HN 7.000 - 162 S C 174.000 - 162 S CA 59.860 - 162 S CB 63.020 - 162 S N 117.951 - 163 K HN 8.670 - 163 K C 177.700 - 163 K CA 57.500 - 163 K CB 32.020 - 163 K N 129.051 - 164 G HN 8.780 - 164 G C 174.900 - 164 G CA 44.210 - 164 G N 111.351 - 165 L HN 6.750 - 165 L C 178.200 - 165 L CA 54.830 - 165 L CB 43.070 - 165 L N 120.151 - 166 S HN 10.850 - 166 S C 176.400 - 166 S CA 61.160 - 166 S CB 62.720 - 166 S N 123.851 - 167 N HN 8.350 - 167 N C 173.300 - 167 N CA 50.760 - 167 N CB 37.620 - 167 N N 119.151 - 168 P C 177.700 - 168 P CA 65.700 - 168 P CB 31.820 - 169 A HN 7.970 - 169 A C 181.100 - 169 A CA 55.090 - 169 A CB 18.010 - 169 A N 120.351 - 170 E HN 7.480 - 170 E C 178.700 - 170 E CA 58.500 - 170 E CB 29.580 - 170 E N 120.851 - 171 V HN 6.940 - 171 V C 177.300 - 171 V CA 67.050 - 171 V CB 31.610 - 171 V N 120.151 - 172 E HN 8.500 - 172 E C 177.800 - 172 E CA 59.700 - 172 E CB 29.480 - 172 E N 122.251 - 173 A HN 7.720 - 173 A C 180.600 - 173 A CA 54.790 - 173 A CB 17.910 - 173 A N 121.551 - 174 L HN 7.360 - 174 L C 178.300 - 174 L CA 57.730 - 174 L CB 39.670 - 174 L N 120.551 - 175 R HN 8.030 - 175 R C 177.100 - 175 R CA 60.500 - 175 R CB 30.520 - 175 R N 120.951 - 176 E HN 7.970 - 176 E C 178.500 - 176 E CA 58.000 - 176 E CB 28.580 - 176 E N 118.451 - 177 K HN 7.520 - 177 K C 180.100 - 177 K CA 59.300 - 177 K CB 32.520 - 177 K N 119.451 - 178 V HN 7.870 - 178 V C 178.700 - 178 V CA 67.050 - 178 V CB 32.810 - 178 V N 118.551 - 179 Y HN 8.780 - 179 Y C 178.100 - 179 Y CA 60.460 - 179 Y CB 36.820 - 179 Y N 117.851 - 180 A HN 8.510 - 180 A C 181.600 - 180 A CA 55.390 - 180 A CB 18.210 - 180 A N 128.051 - 181 S HN 7.820 - 181 S C 177.500 - 181 S CA 61.560 - 181 S CB 62.920 - 181 S N 118.551 - 182 L HN 9.050 - 182 L C 176.900 - 182 L CA 58.030 - 182 L CB 41.970 - 182 L N 125.251 - 183 E HN 8.430 - 183 E C 178.100 - 183 E CA 60.800 - 183 E CB 27.880 - 183 E N 121.551 - 184 A HN 7.390 - 184 A C 180.400 - 184 A CA 54.890 - 184 A CB 17.910 - 184 A N 119.551 - 185 Y HN 8.150 - 185 Y C 177.600 - 185 Y CA 61.760 - 185 Y CB 38.220 - 185 Y N 121.551 - 186 C HN 9.220 - 186 C C 178.400 - 186 C CA 64.960 - 186 C CB 27.020 - 186 C N 120.051 - 187 K HN 8.240 - 187 K C 177.400 - 187 K CA 59.200 - 187 K CB 32.220 - 187 K N 120.151 - 188 H HN 7.520 - 188 H C 176.900 - 188 H CA 57.960 - 188 H CB 30.720 - 188 H N 117.551 - 189 K HN 8.330 - 189 K C 176.100 - 189 K CA 56.500 - 189 K CB 32.520 - 189 K N 120.151 - 190 Y HN 7.700 - 190 Y C 174.400 - 190 Y CA 54.060 - 190 Y CB 37.820 - 190 Y N 116.151 - 191 P C 178.400 - 191 P CA 65.000 - 191 P CB 31.520 - 192 E HN 9.300 - 192 E C 175.400 - 192 E CA 56.300 - 192 E CB 28.180 - 192 E N 119.051 - 193 Q HN 7.790 - 193 Q C 173.800 - 193 Q CA 52.800 - 193 Q CB 30.280 - 193 Q N 120.751 - 195 G C 174.300 - 195 G CA 45.210 - 196 R HN 7.670 - 196 R C 176.700 - 196 R CA 60.400 - 196 R CB 31.320 - 196 R N 124.551 - 197 F HN 8.930 - 197 F C 176.200 - 197 F CA 60.260 - 197 F CB 38.820 - 197 F N 119.151 - 198 A HN 7.980 - 198 A C 178.400 - 198 A CA 54.890 - 198 A CB 18.010 - 198 A N 120.651 - 199 K HN 7.690 - 199 K C 180.200 - 199 K CA 60.200 - 199 K CB 32.320 - 199 K N 117.951 - 200 L HN 8.000 - 200 L C 178.400 - 200 L CA 58.130 - 200 L CB 42.270 - 200 L N 119.151 - 205 P C 177.600 - 205 P CA 66.800 - 206 A HN 7.230 - 206 A C 178.900 - 206 A CA 55.290 - 206 A CB 18.310 - 206 A N 120.951 - 207 L HN 7.750 - 207 L C 177.600 - 207 L CA 58.030 - 207 L CB 43.070 - 207 L N 118.951 - 208 R HN 7.840 - 208 R C 178.100 - 208 R CA 56.500 - 208 R CB 27.520 - 208 R N 119.451 - 209 S HN 8.100 - 209 S C 175.900 - 209 S CA 61.360 - 209 S CB 62.220 - 209 S N 114.251 - 243 M C 175.600 - 243 M CA 55.500 - 243 M CB 32.880 - 244 T HN 7.610 - 244 T C 179.100 - 244 T CA 62.940 - 244 T CB 70.720 - 244 T N 120.751 - -S2 -7 0.466321149692 S -8 0.50195041846 A -9 0.588879474274 N -10 0.695445794969 E -12 0.848728281849 M -13 0.883737402553 P -14 0.905564196035 V -15 0.920670697759 E -16 0.913048481707 R -17 0.90835435647 I -18 0.900881252578 L -19 0.908911619266 E -20 0.909517830658 A -21 0.90918909483 E -22 0.886709671833 L -23 0.849734613698 A -26 0.554210771757 P -27 0.502885850552 K -28 0.462748523998 T -29 0.466199027604 E -30 0.452606372328 T -31 0.495951117649 Y -32 0.533051811762 V -33 0.543135227396 E -34 0.413788686067 A -35 0.342783054735 N -36 0.337030335825 M -37 0.435094339926 G -38 0.517120758509 L -39 0.495182422091 N -40 0.435182742976 P -41 0.47900567173 S -42 0.588904329996 S -43 0.760397479819 P -44 0.766436462912 N -46 0.827036553136 P -47 0.89063185287 V -48 0.914633058092 T -49 0.911992821711 N -50 0.901752822638 I -51 0.889804977379 C -52 0.883732399486 Q -53 0.889690639296 A -54 0.904763708258 A -55 0.922567042399 D -56 0.915372624883 K -57 0.907313468515 Q -58 0.902736503955 L -59 0.908104676734 F -60 0.896593765622 T -61 0.891954608352 L -62 0.895274618236 V -63 0.908455251843 E -64 0.905697834669 W -65 0.885515575142 A -66 0.879158986222 K -67 0.872383052926 R -68 0.888811013314 I -69 0.891613497205 P -70 0.899282502405 H -71 0.886316682528 F -72 0.846166099188 S -73 0.798436825521 E -74 0.776484328457 L -75 0.808884353806 P -76 0.868086642186 L -77 0.918898026976 D -78 0.92997416828 D -79 0.928672556659 Q -80 0.925368308281 V -81 0.922581840635 I -82 0.918500454466 L -83 0.903332887788 L -84 0.885895687698 R -85 0.866081203725 A -86 0.870617576569 G -87 0.889924091977 W -88 0.918043321472 N -89 0.924800921161 E -90 0.913260008313 L -91 0.891881775047 L -92 0.893281194405 I -93 0.904002074943 A -94 0.927091203419 S -95 0.934563195905 F -96 0.938560338312 S -97 0.933631961813 H -98 0.909598426689 R -99 0.878195163229 S -100 0.857208640052 I -101 0.817247101527 A -102 0.808469256644 V -103 0.794637337338 K -104 0.840709067656 D -105 0.868890738017 G -106 0.903818749719 I -107 0.898067971897 L -108 0.889454821656 L -109 0.866040620572 A -110 0.854988218752 T -111 0.844856644439 G -112 0.853196113962 L -113 0.857233760191 H -114 0.868935389714 V -115 0.878397808525 H -116 0.887300343126 R -118 0.902847923766 S -119 0.913188876164 A -120 0.917603867261 H -121 0.876496392369 S -122 0.855668523787 A -123 0.833871741853 G -124 0.84443120359 V -125 0.826453151635 G -127 0.860756597281 I -128 0.906616312886 F -129 0.929510676462 D -130 0.929863787589 R -131 0.921891021855 V -132 0.897346906267 L -133 0.867907493819 T -134 0.853934917596 E -135 0.861471964757 L -136 0.887785288942 V -137 0.901479544228 S -138 0.909127187573 K -139 0.909833826143 M -140 0.90861626478 R -141 0.891283908052 D -142 0.844530633128 M -143 0.823564744302 Q -144 0.826135497528 M -145 0.870034374951 D -146 0.897875174857 K -147 0.911579508165 T -148 0.900002997125 E -149 0.89141689068 L -150 0.887566486729 G -151 0.899232672857 C -152 0.899197978751 L -153 0.902229637402 R -154 0.896846562134 A -155 0.901502966993 I -156 0.900569760855 V -157 0.908379366665 L -158 0.910963796647 F -159 0.904588792893 N -160 0.86845326117 P -161 0.838737821723 D -162 0.800501161474 S -163 0.775157884309 K -164 0.789120687477 G -165 0.817267547759 L -166 0.860082427985 S -167 0.848497125675 N -168 0.858043653528 P -169 0.873999855997 A -170 0.899069324868 E -171 0.906548081856 V -172 0.901512350918 E -173 0.896362108357 A -174 0.888382584343 L -175 0.890916388716 R -176 0.900846796655 E -177 0.914683425998 K -178 0.920102859505 V -179 0.917344808303 Y -180 0.907002420917 A -181 0.901920541908 S -182 0.900725561376 L -183 0.908182042163 E -184 0.917364881344 A -185 0.920931023107 Y -186 0.924927987184 C -187 0.892688137998 K -188 0.867987016649 H -189 0.821441299832 K -190 0.817183196805 Y -191 0.796333948695 P -192 0.769742264435 E -193 0.702141615318 Q -195 0.726865567222 G -196 0.810177267379 R -197 0.852456740381 F -198 0.87788207736 A -199 0.885888020398 K -200 0.874510646393 L -205 0.8893968725 P -206 0.871411628156 A -207 0.852046984584 L -208 0.847516259997 R -209 0.855168249151 S -243 0.411723241657 M -244 0.400884973213 T - -pH -7.40 diff --git a/train_model/shifts/15240.tab b/train_model/shifts/15240.tab deleted file mode 100644 index 07139f9..0000000 --- a/train_model/shifts/15240.tab +++ /dev/null @@ -1,788 +0,0 @@ - -DATA SEQUENCE MAKSNSIIVS PRQRGNPVLK FVRNVPWEFG DVIPDYVLGQ STCALFLSLR -DATA SEQUENCE YHNLHPDYIH GRLQSLGKNF ALRVLLVQVD VKDPQQALKE LAKMCILADC -DATA SEQUENCE TLILAWSPEE AGRYLETYKA YEQKPGGLEH HHHHH - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 A HA 4.173 - 2 A CA 51.680 - 2 A CB 19.484 - 3 K HN 8.764 - 3 K HA 4.430 - 3 K CA 56.460 - 3 K CB 33.090 - 3 K CG 24.806 - 3 K N 121.125 - 4 S HN 8.581 - 4 S HA 4.476 - 4 S CA 58.584 - 4 S CB 63.800 - 4 S N 117.434 - 5 N HN 8.600 - 5 N HA 4.828 - 5 N CA 53.297 - 5 N CB 38.631 - 5 N N 120.672 - 6 S HN 7.841 - 6 S HA 4.756 - 6 S CA 57.974 - 6 S CB 64.538 - 6 S N 114.375 - 7 I HN 8.602 - 7 I HA 4.427 - 7 I CA 62.390 - 7 I CB 40.248 - 7 I N 123.410 - 8 I HN 8.225 - 8 I HA 5.093 - 8 I CA 59.394 - 8 I CB 37.764 - 8 I N 127.264 - 9 V HN 9.150 - 9 V HA 4.336 - 9 V CA 60.413 - 9 V CB 34.665 - 9 V N 128.645 - 10 S HN 8.333 - 10 S HA 5.426 - 10 S CA 56.336 - 10 S CB 65.134 - 10 S N 120.829 - 11 P HA 4.213 - 11 P CA 65.069 - 11 P CB 31.642 - 11 P CG 27.853 - 12 R HN 8.392 - 12 R HA 4.200 - 12 R CA 58.479 - 12 R CB 30.755 - 12 R CG 27.573 - 12 R N 119.286 - 13 Q HN 8.438 - 13 Q HA 4.101 - 13 Q CA 54.404 - 13 Q CB 29.998 - 13 Q CG 34.509 - 13 Q N 115.140 - 14 R HN 7.442 - 14 R HA 4.005 - 14 R CA 59.280 - 14 R CB 29.964 - 14 R CG 27.249 - 14 R N 119.571 - 15 G HN 9.032 - 15 G HA2 3.707 - 15 G HA3 4.135 - 15 G CA 44.732 - 15 G N 114.207 - 16 N HN 8.297 - 16 N HA 4.747 - 16 N CA 51.760 - 16 N CB 38.469 - 16 N N 122.611 - 17 P HA 4.294 - 17 P CA 65.005 - 17 P CB 32.720 - 17 P CG 27.450 - 18 V HN 7.780 - 18 V HA 3.616 - 18 V CA 65.797 - 18 V CB 32.654 - 18 V N 115.320 - 19 L HN 7.325 - 19 L HA 3.504 - 19 L CA 57.188 - 19 L CB 40.729 - 19 L CG 25.071 - 19 L N 115.128 - 20 K HN 7.284 - 20 K HA 3.960 - 20 K CA 57.752 - 20 K CB 31.450 - 20 K CG 24.764 - 20 K N 116.350 - 21 F HN 7.695 - 21 F HA 4.507 - 21 F CA 58.358 - 21 F CB 38.357 - 21 F N 114.672 - 22 V HN 7.045 - 22 V HA 4.152 - 22 V CA 62.581 - 22 V CB 29.660 - 22 V N 123.166 - 23 R HN 8.541 - 23 R HA 4.750 - 23 R CA 56.616 - 23 R CB 33.321 - 23 R CG 27.036 - 23 R N 123.796 - 24 N HN 9.808 - 24 N HA 4.773 - 24 N CA 54.178 - 24 N CB 39.539 - 24 N N 118.916 - 25 V HN 7.340 - 25 V HA 4.746 - 25 V CA 57.777 - 25 V CB 34.506 - 25 V N 115.507 - 26 P HA 4.516 - 26 P CA 62.357 - 26 P CB 32.420 - 26 P CG 27.356 - 27 W HN 7.868 - 27 W HA 5.784 - 27 W CA 54.476 - 27 W CB 32.903 - 27 W N 115.904 - 28 E HN 8.683 - 28 E HA 4.440 - 28 E CA 54.105 - 28 E CB 33.586 - 28 E CG 35.418 - 28 E N 116.798 - 29 F HN 8.847 - 29 F HA 6.147 - 29 F CA 58.252 - 29 F CB 40.523 - 29 F N 120.471 - 30 G HN 8.969 - 30 G HA2 3.583 - 30 G HA3 4.329 - 30 G CA 45.133 - 30 G N 109.523 - 31 D HN 8.458 - 31 D HA 4.926 - 31 D CA 53.853 - 31 D CB 39.421 - 31 D N 119.548 - 32 V HN 7.712 - 32 V HA 4.867 - 32 V CA 59.190 - 32 V CB 35.846 - 32 V N 116.990 - 33 I HN 8.904 - 33 I HA 4.180 - 33 I CA 64.885 - 33 I CB 35.893 - 33 I N 120.968 - 34 P HA 4.322 - 34 P CA 62.044 - 34 P CB 30.066 - 34 P CG 28.574 - 35 D HN 6.711 - 35 D HA 4.570 - 35 D CA 57.949 - 35 D CB 42.830 - 35 D N 114.719 - 36 Y HN 7.916 - 36 Y HA 5.146 - 36 Y CA 56.403 - 36 Y CB 42.524 - 36 Y N 111.363 - 37 V HN 9.892 - 37 V HA 4.153 - 37 V CA 63.799 - 37 V CB 33.004 - 37 V N 124.644 - 38 L HN 8.213 - 38 L HA 4.491 - 38 L CA 54.700 - 38 L CB 42.167 - 38 L CG 27.500 - 38 L N 128.724 - 39 G HN 8.125 - 39 G HA2 4.090 - 39 G HA3 4.176 - 39 G CA 45.267 - 39 G N 107.938 - 40 Q HN 9.023 - 40 Q HA 4.229 - 40 Q CA 58.682 - 40 Q CB 29.091 - 40 Q CG 34.096 - 40 Q N 118.306 - 41 S HN 8.990 - 41 S HA 4.976 - 41 S CA 58.206 - 41 S CB 65.162 - 41 S N 111.446 - 42 T HN 7.286 - 42 T HA 5.850 - 42 T CA 61.432 - 42 T CB 70.967 - 42 T N 116.746 - 43 C HN 8.971 - 43 C HA 5.210 - 43 C CA 54.405 - 43 C CB 32.594 - 43 C N 121.405 - 44 A HN 9.089 - 44 A HA 5.988 - 44 A CA 49.877 - 44 A CB 22.389 - 44 A N 118.591 - 45 L HN 8.921 - 45 L HA 5.010 - 45 L CA 52.723 - 45 L CB 44.820 - 45 L CG 26.252 - 45 L N 121.618 - 46 F HN 9.994 - 46 F HA 5.380 - 46 F CA 56.717 - 46 F CB 43.178 - 46 F N 123.431 - 47 L HN 8.316 - 47 L HA 4.656 - 47 L CA 53.357 - 47 L CB 48.404 - 47 L CG 26.571 - 47 L N 130.507 - 48 S HN 8.377 - 48 S HA 4.812 - 48 S CA 56.371 - 48 S CB 62.940 - 48 S N 122.915 - 49 L HN 8.387 - 49 L HA 3.904 - 49 L CA 58.076 - 49 L CB 41.944 - 49 L CG 27.158 - 49 L N 133.061 - 50 R HN 10.282 - 50 R HA 3.791 - 50 R CA 59.818 - 50 R CB 30.043 - 50 R CG 27.348 - 50 R N 124.639 - 51 Y HN 7.655 - 51 Y HA 4.043 - 51 Y CA 62.644 - 51 Y CB 39.346 - 51 Y N 120.743 - 52 H HN 8.828 - 52 H HA 4.425 - 52 H CA 59.518 - 52 H CB 31.771 - 52 H N 120.320 - 53 N HN 8.218 - 53 N HA 4.210 - 53 N CA 55.315 - 53 N CB 38.298 - 53 N N 113.908 - 54 L HN 7.059 - 54 L HA 4.043 - 54 L CA 55.666 - 54 L CB 43.531 - 54 L CG 26.650 - 54 L N 117.362 - 55 H HN 7.698 - 55 H HA 5.019 - 55 H CA 52.179 - 55 H CB 28.246 - 55 H N 115.741 - 56 P HA 4.221 - 56 P CA 65.177 - 56 P CB 31.650 - 56 P CG 27.152 - 57 D HN 8.670 - 57 D HA 4.873 - 57 D CA 54.513 - 57 D CB 40.989 - 57 D N 114.719 - 58 Y HN 8.026 - 58 Y HA 4.383 - 58 Y CA 61.053 - 58 Y CB 37.255 - 58 Y N 123.421 - 59 I HN 10.296 - 59 I HA 3.809 - 59 I CA 60.374 - 59 I CB 37.892 - 59 I N 122.047 - 60 H HN 7.984 - 60 H HA 4.262 - 60 H CA 59.509 - 60 H CB 28.285 - 60 H N 121.564 - 61 G HN 7.573 - 61 G HA2 3.806 - 61 G HA3 3.981 - 61 G CA 47.076 - 61 G N 105.695 - 62 R HN 7.433 - 62 R HA 4.069 - 62 R CA 56.426 - 62 R CB 28.687 - 62 R CG 24.409 - 62 R N 119.583 - 63 L HN 8.301 - 63 L HA 3.887 - 63 L CA 58.084 - 63 L CB 41.891 - 63 L CG 27.284 - 63 L N 119.891 - 64 Q HN 7.862 - 64 Q HA 4.090 - 64 Q CA 58.342 - 64 Q CB 28.601 - 64 Q CG 33.745 - 64 Q N 118.121 - 65 S HN 7.619 - 65 S HA 4.376 - 65 S CA 59.856 - 65 S CB 63.516 - 65 S N 113.233 - 66 L HN 7.309 - 66 L HA 4.176 - 66 L CA 56.455 - 66 L CB 42.602 - 66 L CG 26.164 - 66 L N 120.833 - 67 G HN 7.830 - 67 G HA2 3.976 - 67 G HA3 3.976 - 67 G CA 45.902 - 67 G N 105.418 - 68 K HN 8.787 - 68 K HA 4.564 - 68 K CA 55.651 - 68 K CB 32.113 - 68 K CG 24.812 - 68 K N 122.191 - 69 N HN 8.220 - 69 N HA 4.410 - 69 N CA 55.220 - 69 N CB 38.500 - 69 N N 117.004 - 70 F HN 7.745 - 70 F HA 4.373 - 70 F CA 58.939 - 70 F CB 39.823 - 70 F N 115.206 - 71 A HN 8.524 - 71 A HA 4.320 - 71 A CA 54.237 - 71 A CB 19.429 - 71 A N 126.951 - 72 L HN 8.328 - 72 L HA 4.776 - 72 L CA 54.488 - 72 L CB 43.088 - 72 L CG 27.549 - 72 L N 119.774 - 73 R HN 8.674 - 73 R HA 5.029 - 73 R CA 54.631 - 73 R CB 32.133 - 73 R CG 27.154 - 73 R N 124.530 - 74 V HN 8.447 - 74 V HA 4.653 - 74 V CA 60.757 - 74 V CB 35.287 - 74 V N 123.385 - 75 L HN 9.025 - 75 L HA 4.715 - 75 L CA 53.430 - 75 L CB 42.994 - 75 L CG 27.396 - 75 L N 129.091 - 76 L HN 8.942 - 76 L HA 4.695 - 76 L CA 53.202 - 76 L CB 43.481 - 76 L CG 27.357 - 76 L N 130.683 - 77 V HN 8.680 - 77 V HA 4.626 - 77 V CA 59.500 - 77 V CB 33.475 - 77 V N 125.900 - 78 Q HN 8.284 - 78 Q HA 4.798 - 78 Q CA 53.347 - 78 Q CB 31.228 - 78 Q CG 34.383 - 78 Q N 126.544 - 79 V HN 8.757 - 79 V HA 3.445 - 79 V CA 63.559 - 79 V CB 29.026 - 79 V N 128.423 - 80 D HN 8.250 - 80 D HA 4.795 - 80 D CA 52.487 - 80 D CB 39.515 - 80 D N 128.831 - 81 V HN 6.829 - 81 V HA 4.758 - 81 V CA 58.440 - 81 V CB 35.423 - 81 V N 107.996 - 82 K HN 8.465 - 82 K HA 4.260 - 82 K CA 57.314 - 82 K CB 32.986 - 82 K CG 24.825 - 82 K N 121.638 - 83 D HN 8.649 - 83 D HA 5.149 - 83 D CA 52.470 - 83 D CB 40.529 - 83 D N 115.929 - 84 P HA 4.482 - 84 P CA 63.944 - 84 P CB 33.823 - 84 P CG 26.246 - 85 Q HN 8.563 - 85 Q HA 3.893 - 85 Q CA 61.365 - 85 Q CB 28.097 - 85 Q CG 34.314 - 85 Q N 119.912 - 86 Q HN 8.838 - 86 Q HA 4.101 - 86 Q CA 59.392 - 86 Q CB 27.669 - 86 Q CG 33.640 - 86 Q N 119.657 - 87 A HN 8.499 - 87 A HA 4.348 - 87 A CA 54.832 - 87 A CB 19.058 - 87 A N 122.965 - 88 L HN 8.437 - 88 L HA 3.972 - 88 L CA 58.001 - 88 L CB 41.052 - 88 L CG 26.410 - 88 L N 116.049 - 89 K HN 7.917 - 89 K HA 4.246 - 89 K CA 56.801 - 89 K CB 30.280 - 89 K N 121.270 - 90 E HN 7.684 - 90 E HA 4.151 - 90 E CA 58.919 - 90 E CB 29.229 - 90 E CG 35.844 - 90 E N 119.648 - 91 L HN 8.648 - 91 L HA 4.033 - 91 L CA 57.790 - 91 L CB 42.015 - 91 L CG 26.611 - 91 L N 121.295 - 92 A HN 8.346 - 92 A HA 4.101 - 92 A CA 55.689 - 92 A CB 17.751 - 92 A N 122.365 - 93 K HN 7.284 - 93 K HA 4.086 - 93 K CA 59.543 - 93 K CB 32.330 - 93 K CG 24.906 - 93 K N 117.860 - 94 M HN 7.860 - 94 M HA 4.050 - 94 M CA 59.179 - 94 M CB 33.343 - 94 M CG 31.375 - 94 M N 118.913 - 95 C HN 8.367 - 95 C HA 4.046 - 95 C CA 65.834 - 95 C CB 25.901 - 95 C N 116.977 - 96 I HN 7.713 - 96 I HA 4.034 - 96 I CA 64.682 - 96 I CB 37.852 - 96 I N 120.810 - 97 L HN 7.457 - 97 L HA 4.179 - 97 L CA 57.525 - 97 L CB 41.827 - 97 L CG 27.148 - 97 L N 120.057 - 98 A HN 7.751 - 98 A HA 4.528 - 98 A CA 51.436 - 98 A CB 19.773 - 98 A N 118.679 - 99 D HN 7.832 - 99 D HA 4.438 - 99 D CA 55.191 - 99 D CB 39.049 - 99 D N 119.070 - 100 C HN 8.415 - 100 C HA 5.059 - 100 C CA 56.508 - 100 C CB 30.172 - 100 C N 117.249 - 101 T HN 8.906 - 101 T HA 4.306 - 101 T CA 63.398 - 101 T CB 70.682 - 101 T N 123.589 - 102 L HN 8.631 - 102 L HA 4.844 - 102 L CB 42.505 - 102 L CG 27.312 - 102 L N 131.073 - 103 I HN 8.979 - 103 I HA 4.322 - 103 I CA 58.424 - 103 I CB 38.608 - 103 I N 130.279 - 104 L HN 8.149 - 104 L HA 4.256 - 104 L CB 43.130 - 104 L CG 27.251 - 104 L N 124.510 - 105 A HN 8.812 - 105 A HA 4.646 - 105 A CA 53.353 - 105 A CB 21.858 - 105 A N 123.126 - 106 W HN 9.448 - 106 W HA 4.883 - 106 W CA 59.090 - 106 W CB 28.756 - 106 W N 123.106 - 107 S HN 7.665 - 107 S HA 4.999 - 107 S CA 56.250 - 107 S CB 63.785 - 107 S N 111.125 - 108 P HA 4.348 - 108 P CA 65.120 - 108 P CB 31.173 - 108 P CG 27.532 - 109 E HN 8.575 - 109 E HA 3.133 - 109 E CA 59.926 - 109 E CB 28.029 - 109 E CG 35.718 - 109 E N 118.993 - 110 E HN 7.771 - 110 E HA 3.918 - 110 E CA 59.183 - 110 E CB 30.569 - 110 E CG 36.537 - 110 E N 120.223 - 111 A HN 7.635 - 111 A HA 4.045 - 111 A CA 55.314 - 111 A CB 18.357 - 111 A N 121.048 - 112 G HN 8.538 - 112 G HA2 3.371 - 112 G HA3 3.500 - 112 G CA 47.459 - 112 G N 105.223 - 113 R HN 8.019 - 113 R HA 4.297 - 113 R CA 58.800 - 113 R CB 29.711 - 113 R CG 27.375 - 113 R N 120.377 - 114 Y HA 4.231 - 114 Y CA 62.245 - 114 Y CB 37.502 - 115 L HN 7.578 - 115 L HA 3.768 - 115 L CA 58.262 - 115 L CB 41.374 - 115 L CG 25.909 - 115 L N 118.689 - 116 E HN 7.939 - 116 E HA 4.013 - 116 E CA 58.911 - 116 E CB 30.371 - 116 E CG 37.440 - 116 E N 113.672 - 117 T HN 8.016 - 117 T HA 4.202 - 117 T CA 63.678 - 117 T CB 69.664 - 117 T N 112.593 - 118 Y HN 7.692 - 118 Y HA 4.517 - 118 Y CA 57.768 - 118 Y CB 39.649 - 118 Y N 121.603 - 119 K HN 7.627 - 119 K HA 4.219 - 119 K CA 56.744 - 119 K CB 32.551 - 119 K CG 24.278 - 119 K N 122.096 - 120 A HN 7.935 - 120 A HA 4.245 - 120 A CA 53.148 - 120 A CB 18.735 - 120 A N 122.604 - 121 Y HN 7.759 - 121 Y HA 4.497 - 121 Y CA 58.377 - 121 Y CB 38.323 - 121 Y N 118.154 - 122 E HN 7.918 - 122 E HA 4.245 - 122 E CA 56.592 - 122 E CB 30.127 - 122 E CG 35.972 - 122 E N 121.316 - 123 Q HN 8.171 - 123 Q HA 4.340 - 123 Q CA 55.681 - 123 Q CB 29.604 - 123 Q CG 33.957 - 123 Q N 120.488 - 124 K HN 8.258 - 124 K HA 4.662 - 124 K CA 54.308 - 124 K CB 32.473 - 124 K CG 24.550 - 124 K N 123.627 - 125 P HA 4.465 - 125 P CA 63.568 - 125 P CB 32.010 - 125 P CG 27.499 - -S2 -2 0.0617421670182 A -3 0.0849896398434 K -4 0.186207731643 S -5 0.354134725561 N -6 0.610317199775 S -7 0.753210376089 I -8 0.851687084201 I -9 0.850271026696 V -10 0.827122130575 S -11 0.795380539088 P -12 0.799610291255 R -13 0.814753860588 Q -14 0.820158027723 R -15 0.77624586223 G -16 0.769832810827 N -17 0.797685308425 P -18 0.864690071565 V -19 0.88603362005 L -20 0.835591665088 K -21 0.772299959313 F -22 0.719210079417 V -23 0.743667611111 R -24 0.786519702581 N -25 0.864045322898 V -26 0.885169190931 P -27 0.91416541132 W -28 0.895590198997 E -29 0.868168114276 F -30 0.84319212287 G -31 0.855621882945 D -32 0.884335567971 V -33 0.905617844542 I -34 0.907675694696 P -35 0.906953042031 D -36 0.884699976021 Y -37 0.79777162076 V -38 0.736369291333 L -39 0.711128667604 G -40 0.771349515392 Q -41 0.839886864235 S -42 0.908981528885 T -43 0.932803503296 C -44 0.942764454331 A -45 0.930046297747 L -46 0.91596656038 F -47 0.902081871167 L -48 0.899949817677 S -49 0.902706351107 L -50 0.907341955412 R -51 0.906591840638 Y -52 0.89107664861 H -53 0.861528484517 N -54 0.818843659588 L -55 0.798465729374 H -56 0.794702639222 P -57 0.810124427125 D -58 0.828427914419 Y -59 0.84008360566 I -60 0.84265879146 H -61 0.8254651335 G -62 0.820209613908 R -63 0.823086073367 L -64 0.815497184067 Q -65 0.766457112971 S -66 0.71965463547 L -67 0.705285145981 G -68 0.734081668244 K -69 0.760275742105 N -70 0.764340806471 F -71 0.774479619405 A -72 0.807654100998 L -73 0.854009702484 R -74 0.875564029812 V -75 0.883271559011 L -76 0.889959362533 L -77 0.89786127956 V -78 0.88334510536 Q -79 0.884364196798 V -80 0.871585450086 D -81 0.883390053172 V -82 0.802783611197 K -83 0.796443550849 D -84 0.788953428412 P -85 0.858802243867 Q -86 0.862408196438 Q -87 0.834367217495 A -88 0.814675034473 L -89 0.794780105417 K -90 0.818214541935 E -91 0.830916368404 L -92 0.86101781051 A -93 0.882640124527 K -94 0.904056617108 M -95 0.914607166335 C -96 0.890501818963 I -97 0.866951263694 L -98 0.849921095919 A -99 0.849807896758 D -100 0.856686284832 C -101 0.86451047507 T -102 0.869594560943 L -103 0.860070584571 I -104 0.831714952364 L -105 0.82082738896 A -106 0.812619490515 W -107 0.843526954001 S -108 0.866673748197 P -109 0.901813264355 E -110 0.897452885761 E -111 0.881353844204 A -112 0.867087900355 G -113 0.868497014339 R -114 0.884588534479 Y -115 0.883711146514 L -116 0.843553093893 E -117 0.714827484046 T -118 0.594173246382 Y -119 0.495443840717 K -120 0.455816745688 A -121 0.391601395844 Y -122 0.381927972598 E -123 0.327644209925 Q -124 0.340717385605 K -125 0.311773940975 P - -pH -5.50 diff --git a/train_model/shifts/15243.tab b/train_model/shifts/15243.tab deleted file mode 100644 index 5346bce..0000000 --- a/train_model/shifts/15243.tab +++ /dev/null @@ -1,1268 +0,0 @@ -REMARK 1 M HA 4.278 42.677 20.974 -REMARK 1 M C 172.500 42.677 20.974 -REMARK 1 M CA 55.300 42.677 20.974 -REMARK 1 M CB 34.600 42.677 20.974 -REMARK 1 M CG 31.000 42.677 20.974 -REMARK 36 V HN 9.200 37.377 20.974 -REMARK 36 V HA 4.658 37.377 20.974 -REMARK 36 V C 174.600 37.377 20.974 -REMARK 36 V CA 60.100 37.377 20.974 -REMARK 36 V CB 35.400 37.377 20.974 -REMARK 36 V N 122.217 37.377 20.974 -REMARK 37 S HN 8.360 64.283 20.974 -REMARK 37 S HA 5.238 64.283 20.974 -REMARK 37 S C 174.100 64.283 20.974 -REMARK 37 S CA 57.200 64.283 20.974 -REMARK 37 S CB 64.600 64.283 20.974 -REMARK 37 S N 117.617 64.283 20.974 -REMARK 38 R HN 8.890 77.547 20.974 -REMARK 38 R HA 4.708 77.547 20.974 -REMARK 38 R C 175.200 77.547 20.974 -REMARK 38 R CA 55.200 77.547 20.974 -REMARK 38 R CB 32.600 77.547 20.974 -REMARK 38 R CG 27.100 77.547 20.974 -REMARK 38 R N 124.117 77.547 20.974 -REMARK 67 I HN 8.660 71.933 20.974 -REMARK 67 I HA 4.428 71.933 20.974 -REMARK 67 I C 175.400 71.933 20.974 -REMARK 67 I CA 60.100 71.933 20.974 -REMARK 67 I CB 39.400 71.933 20.974 -REMARK 67 I N 127.117 71.933 20.974 -REMARK 68 T HN 8.290 56.223 20.974 -REMARK 68 T HA 5.258 56.223 20.974 -REMARK 68 T C 174.400 56.223 20.974 -REMARK 68 T CA 60.200 56.223 20.974 -REMARK 68 T CB 71.000 56.223 20.974 -REMARK 68 T N 119.517 56.223 20.974 -REMARK 105 E HN 6.980 33.640 20.974 -REMARK 105 E HA 4.278 33.640 20.974 -REMARK 105 E C 177.700 33.640 20.974 -REMARK 105 E CA 58.000 33.640 20.974 -REMARK 105 E CB 31.000 33.640 20.974 -REMARK 105 E CG 36.200 33.640 20.974 -REMARK 105 E N 114.117 33.640 20.974 -REMARK 169 M HN 8.610 36.920 20.974 -REMARK 169 M HA 4.608 36.920 20.974 -REMARK 169 M C 175.100 36.920 20.974 -REMARK 169 M CA 55.300 36.920 20.974 -REMARK 169 M CB 34.900 36.920 20.974 -REMARK 169 M CG 32.200 36.920 20.974 -REMARK 169 M N 123.217 36.920 20.974 -REMARK 170 E HN 8.880 46.480 20.974 -REMARK 170 E HA 4.498 46.480 20.974 -REMARK 170 E C 174.200 46.480 20.974 -REMARK 170 E CA 54.800 46.480 20.974 -REMARK 170 E CB 32.600 46.480 20.974 -REMARK 170 E CG 36.000 46.480 20.974 -REMARK 170 E N 125.117 46.480 20.974 -REMARK 171 K HN 8.570 57.077 20.974 -REMARK 171 K HA 4.598 57.077 20.974 -REMARK 171 K C 176.100 57.077 20.974 -REMARK 171 K CA 55.900 57.077 20.974 -REMARK 171 K CB 32.700 57.077 20.974 -REMARK 171 K CG 25.000 57.077 20.974 -REMARK 171 K N 126.517 57.077 20.974 -REMARK 172 C HN 8.610 68.283 20.974 -REMARK 172 C HA 4.588 68.283 20.974 -REMARK 172 C C 174.400 68.283 20.974 -REMARK 172 C CA 58.200 68.283 20.974 -REMARK 172 C CB 28.800 68.283 20.974 -REMARK 172 C N 125.017 68.283 20.974 - -DATA SEQUENCE MIIYRDLISH DEMFSDIYKI REIADGLCLE VEGKMVSRTE GNIDDSLIGG -DATA SEQUENCE NASAEGPEGE GTESTVITGV DIVMNHHLQE TSFTKEAYKK YIKDYMKSIK -DATA SEQUENCE GKLEEQRPER VKPFMTGAAE QIKHILANFK NYQFFIGENM NPDGMVALLD -DATA SEQUENCE YREDGVTPYM IFFKDGLEME KCLEHHHHHH - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 I HN 8.690 - 2 I HA 4.638 - 2 I C 174.500 - 2 I CA 59.500 - 2 I CB 39.800 - 2 I N 128.017 - 3 I HN 8.560 - 3 I HA 4.208 - 3 I CA 59.200 - 3 I CB 39.900 - 3 I N 124.917 - 4 Y HN 8.400 - 4 Y HA 4.638 - 4 Y C 174.800 - 4 Y CA 56.500 - 4 Y CB 37.900 - 4 Y N 125.617 - 5 R HN 9.060 - 5 R HA 5.048 - 5 R C 175.300 - 5 R CA 53.500 - 5 R CB 33.600 - 5 R CG 28.200 - 5 R N 122.317 - 6 D HN 8.780 - 6 D HA 4.588 - 6 D C 177.800 - 6 D CA 54.200 - 6 D CB 43.200 - 6 D N 123.817 - 7 L HN 8.570 - 7 L HA 4.008 - 7 L C 175.800 - 7 L CA 57.500 - 7 L CB 44.200 - 7 L CG 26.300 - 7 L N 130.017 - 8 I HN 8.570 - 8 I HA 3.928 - 8 I C 177.000 - 8 I CA 61.500 - 8 I CB 37.500 - 8 I N 115.917 - 9 S HN 7.700 - 9 S HA 4.318 - 9 S C 175.300 - 9 S CA 59.200 - 9 S CB 66.500 - 9 S N 112.717 - 10 H HN 8.410 - 10 H HA 4.438 - 10 H C 173.800 - 10 H CA 57.700 - 10 H CB 27.300 - 10 H N 116.217 - 11 D HN 7.970 - 11 D HA 4.838 - 11 D C 176.600 - 11 D CA 55.200 - 11 D CB 42.200 - 11 D N 120.717 - 12 E HN 8.940 - 12 E HA 3.938 - 12 E C 174.400 - 12 E CA 58.000 - 12 E CB 31.000 - 12 E CG 36.900 - 12 E N 122.917 - 13 M HN 8.680 - 13 M HA 5.128 - 13 M C 172.200 - 13 M CA 55.500 - 13 M CB 34.100 - 13 M CG 33.400 - 13 M N 122.417 - 14 F HN 6.710 - 14 F HA 3.248 - 14 F C 172.300 - 14 F CA 55.800 - 14 F CB 36.700 - 14 F N 102.717 - 15 S HN 7.230 - 15 S HA 5.668 - 15 S C 173.300 - 15 S CA 56.000 - 15 S CB 66.900 - 15 S N 113.417 - 16 D HN 8.730 - 16 D HA 4.928 - 16 D C 176.500 - 16 D CA 53.900 - 16 D CB 40.100 - 16 D N 116.717 - 17 I HN 7.160 - 17 I HA 4.228 - 17 I C 175.800 - 17 I CA 62.400 - 17 I CB 37.700 - 17 I N 112.617 - 18 Y HN 6.490 - 18 Y HA 4.788 - 18 Y C 174.400 - 18 Y CA 55.700 - 18 Y CB 40.900 - 18 Y N 121.117 - 19 K HN 8.200 - 19 K HA 4.388 - 19 K C 175.500 - 19 K CA 57.000 - 19 K CB 32.600 - 19 K CG 24.800 - 19 K N 121.317 - 20 I HN 8.290 - 20 I HA 4.988 - 20 I C 175.700 - 20 I CA 60.500 - 20 I CB 41.600 - 20 I N 128.317 - 21 R HN 9.010 - 21 R HA 4.838 - 21 R C 174.200 - 21 R CA 54.200 - 21 R CB 33.900 - 21 R CG 26.800 - 21 R N 126.517 - 22 E HN 8.690 - 22 E HA 4.918 - 22 E C 176.300 - 22 E CA 56.100 - 22 E CB 31.000 - 22 E CG 36.900 - 22 E N 123.517 - 23 I HN 8.440 - 23 I HA 4.788 - 23 I C 175.500 - 23 I CA 59.500 - 23 I CB 42.300 - 23 I N 118.017 - 24 A HN 8.860 - 24 A HA 4.078 - 24 A C 178.000 - 24 A CA 52.600 - 24 A CB 16.600 - 24 A N 122.717 - 25 D HN 8.760 - 25 D HA 4.328 - 25 D C 176.500 - 25 D CA 55.300 - 25 D CB 39.600 - 25 D N 117.617 - 26 G HN 7.630 - 26 G HA2 4.270 - 26 G HA3 3.600 - 26 G C 173.800 - 26 G CA 45.300 - 26 G N 105.217 - 27 L HN 7.800 - 27 L HA 4.328 - 27 L C 179.200 - 27 L CA 56.800 - 27 L CB 44.100 - 27 L CG 26.700 - 27 L N 119.817 - 28 C HN 7.800 - 28 C HA 5.478 - 28 C C 172.300 - 28 C CA 56.500 - 28 C CB 32.500 - 28 C N 111.417 - 29 L HN 8.710 - 29 L HA 5.048 - 29 L C 174.500 - 29 L CA 53.300 - 29 L CB 44.100 - 29 L CG 27.600 - 29 L N 120.717 - 30 E HN 9.170 - 30 E HA 5.218 - 30 E C 175.400 - 30 E CA 53.900 - 30 E CB 33.000 - 30 E CG 37.700 - 30 E N 123.017 - 31 V HN 9.520 - 31 V HA 4.528 - 31 V C 174.700 - 31 V CA 61.000 - 31 V CB 33.600 - 31 V N 129.617 - 32 E HN 8.830 - 32 E HA 4.538 - 32 E C 175.900 - 32 E CA 57.000 - 32 E CB 32.400 - 32 E CG 38.300 - 32 E N 129.117 - 33 G HN 8.300 - 33 G HA2 3.470 - 33 G HA3 5.000 - 33 G C 171.800 - 33 G CA 44.400 - 33 G N 116.017 - 34 K HN 9.060 - 34 K HA 4.678 - 34 K C 175.300 - 34 K CA 55.200 - 34 K CB 36.700 - 34 K CG 24.700 - 34 K N 120.217 - 35 M HN 8.610 - 35 M HA 5.188 - 35 M C 176.600 - 35 M CA 54.400 - 35 M CB 30.600 - 35 M CG 31.700 - 35 M N 121.517 - 39 T HN 8.390 - 39 T HA 4.648 - 39 T C 174.500 - 39 T CA 61.400 - 39 T CB 69.800 - 39 T N 116.217 - 40 E HN 8.570 - 40 E HA 4.398 - 40 E C 176.500 - 40 E CA 56.500 - 40 E CB 30.900 - 40 E CG 36.300 - 40 E N 124.617 - 41 G HN 8.430 - 41 G HA2 3.980 - 41 G HA3 3.980 - 41 G C 173.600 - 41 G CA 45.200 - 41 G N 110.417 - 42 N HN 8.350 - 42 N HA 4.808 - 42 N C 175.200 - 42 N CA 53.200 - 42 N CB 39.000 - 42 N N 119.317 - 43 I HN 8.150 - 43 I HA 4.208 - 43 I C 175.700 - 43 I CA 61.300 - 43 I CB 38.900 - 43 I N 121.417 - 44 D HN 8.270 - 44 D HA 4.658 - 44 D C 176.200 - 44 D CA 54.300 - 44 D CB 41.300 - 44 D N 124.117 - 45 D HN 8.270 - 45 D HA 4.598 - 45 D C 176.800 - 45 D CA 54.800 - 45 D CB 41.100 - 45 D N 122.517 - 46 S HN 8.350 - 46 S HA 4.388 - 46 S C 174.900 - 46 S CA 59.400 - 46 S CB 63.500 - 46 S N 116.217 - 47 L HN 8.030 - 47 L HA 4.418 - 47 L C 177.500 - 47 L CA 55.400 - 47 L CB 42.100 - 47 L CG 26.800 - 47 L N 123.317 - 48 I HN 7.860 - 48 I HA 4.208 - 48 I C 176.800 - 48 I CA 61.300 - 48 I CB 38.400 - 48 I N 120.617 - 49 G HN 8.380 - 49 G HA2 3.980 - 49 G HA3 3.980 - 49 G C 174.700 - 49 G CA 45.400 - 49 G N 112.717 - 50 G HN 8.210 - 50 G HA2 3.970 - 50 G HA3 3.970 - 50 G C 174.000 - 50 G CA 45.400 - 50 G N 108.917 - 51 N HA 4.778 - 51 N CA 53.300 - 51 N CB 39.000 - 52 A HN 8.300 - 52 A HA 4.388 - 52 A C 177.700 - 52 A CA 52.800 - 52 A CB 19.200 - 52 A N 124.917 - 53 S HN 8.230 - 53 S HA 4.478 - 53 S C 174.300 - 53 S CA 58.200 - 53 S CB 63.700 - 53 S N 115.117 - 54 A HN 8.250 - 54 A HA 4.398 - 54 A C 177.500 - 54 A CA 52.600 - 54 A CB 19.400 - 54 A N 126.317 - 55 E HN 8.270 - 55 E HA 4.378 - 55 E C 176.500 - 55 E CA 56.400 - 55 E CB 30.500 - 55 E CG 36.400 - 55 E N 119.717 - 56 G HN 8.130 - 56 G HA2 4.110 - 56 G HA3 4.110 - 56 G C 172.000 - 56 G CA 44.700 - 56 G N 110.017 - 57 P HA 4.478 - 57 P C 177.300 - 57 P CA 63.400 - 57 P CB 32.100 - 57 P CG 27.200 - 58 E HN 8.600 - 58 E HA 4.328 - 58 E C 177.100 - 58 E CA 56.900 - 58 E CB 30.000 - 58 E CG 36.400 - 58 E N 121.017 - 59 G HN 8.270 - 59 G HA2 3.980 - 59 G HA3 3.980 - 59 G C 174.100 - 59 G CA 45.300 - 59 G N 110.017 - 60 E HN 8.280 - 60 E HA 4.378 - 60 E C 177.100 - 60 E CA 56.500 - 60 E CB 30.400 - 60 E CG 36.400 - 60 E N 121.217 - 61 G HN 8.530 - 61 G HA2 4.040 - 61 G HA3 4.040 - 61 G C 174.500 - 61 G CA 45.400 - 61 G N 110.517 - 62 T HN 8.030 - 62 T HA 4.408 - 62 T C 174.800 - 62 T CA 61.800 - 62 T CB 69.700 - 62 T N 113.717 - 63 E HN 8.560 - 63 E HA 4.418 - 63 E C 176.400 - 63 E CA 56.600 - 63 E CB 30.300 - 63 E CG 36.400 - 63 E N 123.617 - 64 S HN 8.310 - 64 S HA 4.618 - 64 S C 174.400 - 64 S CA 58.300 - 64 S CB 64.100 - 64 S N 117.317 - 65 T HN 8.320 - 65 T HA 4.428 - 65 T C 173.800 - 65 T CA 62.000 - 65 T CB 69.800 - 65 T N 117.817 - 66 V HN 8.170 - 66 V HA 4.388 - 66 V C 175.500 - 66 V CA 61.900 - 66 V CB 33.100 - 66 V N 124.217 - 69 G HN 8.650 - 69 G HA2 4.280 - 69 G HA3 3.990 - 69 G C 170.900 - 69 G CA 45.200 - 69 G N 112.017 - 70 V HN 8.730 - 70 V HA 4.398 - 70 V C 176.600 - 70 V CA 61.800 - 70 V CB 33.000 - 70 V N 122.217 - 71 D HN 9.490 - 71 D HA 3.908 - 71 D C 178.300 - 71 D CA 58.400 - 71 D CB 38.000 - 71 D N 132.617 - 72 I HN 8.940 - 72 I HA 3.718 - 72 I C 177.300 - 72 I CA 65.000 - 72 I CB 41.000 - 72 I N 121.817 - 73 V HN 6.070 - 73 V HA 3.288 - 73 V C 178.700 - 73 V CA 65.200 - 73 V CB 32.500 - 73 V N 114.917 - 74 M HN 8.000 - 74 M HA 4.088 - 74 M C 179.400 - 74 M CA 58.500 - 74 M CB 33.500 - 74 M CG 31.700 - 74 M N 117.217 - 75 N HN 9.220 - 75 N HA 4.238 - 75 N C 176.500 - 75 N CA 54.700 - 75 N CB 37.500 - 75 N N 117.717 - 76 H HN 7.050 - 76 H HA 4.638 - 76 H C 172.600 - 76 H CA 55.000 - 76 H CB 27.900 - 76 H N 114.217 - 77 H HN 7.370 - 77 H HA 4.388 - 77 H C 174.800 - 77 H CA 56.200 - 77 H CB 26.000 - 77 H N 115.317 - 78 L HN 8.190 - 78 L HA 4.858 - 78 L C 177.100 - 78 L CA 55.300 - 78 L CB 42.100 - 78 L CG 27.600 - 78 L N 116.517 - 79 Q HN 9.560 - 79 Q HA 4.688 - 79 Q C 175.000 - 79 Q CA 53.300 - 79 Q CB 30.500 - 79 Q CG 33.100 - 79 Q N 120.217 - 80 E HN 8.700 - 80 E HA 3.938 - 80 E C 176.100 - 80 E CA 56.500 - 80 E CB 29.200 - 80 E CG 36.100 - 80 E N 127.017 - 81 T HN 8.450 - 81 T HA 4.668 - 81 T C 171.300 - 81 T CA 59.000 - 81 T CB 70.100 - 81 T N 121.517 - 82 S HN 7.780 - 82 S HA 4.868 - 82 S C 172.000 - 82 S CA 57.000 - 82 S CB 65.000 - 82 S N 116.617 - 83 F HN 7.860 - 83 F HA 4.868 - 83 F C 176.600 - 83 F CA 58.200 - 83 F CB 45.100 - 83 F N 120.317 - 84 T HN 7.510 - 84 T HA 4.808 - 84 T C 175.700 - 84 T CA 60.100 - 84 T CB 70.800 - 84 T N 110.317 - 85 K HN 9.010 - 85 K HA 2.938 - 85 K C 178.400 - 85 K CA 60.700 - 85 K CB 32.100 - 85 K CG 25.500 - 85 K N 124.417 - 86 E HN 8.560 - 86 E HA 3.938 - 86 E C 179.200 - 86 E CA 59.600 - 86 E CB 29.100 - 86 E CG 36.600 - 86 E N 116.717 - 87 A HN 7.910 - 87 A HA 4.328 - 87 A C 181.300 - 87 A CA 54.800 - 87 A CB 19.500 - 87 A N 122.717 - 88 Y HN 8.960 - 88 Y HA 3.808 - 88 Y C 176.200 - 88 Y CA 62.400 - 88 Y CB 38.800 - 88 Y N 122.717 - 89 K HN 8.340 - 89 K HA 3.778 - 89 K C 178.100 - 89 K CA 60.200 - 89 K CB 32.600 - 89 K CG 26.300 - 89 K N 118.717 - 90 K HN 7.180 - 90 K HA 4.028 - 90 K C 178.200 - 90 K CA 59.500 - 90 K CB 32.500 - 90 K CG 25.200 - 90 K N 117.917 - 91 Y HN 7.830 - 91 Y HA 4.398 - 91 Y C 177.700 - 91 Y CA 60.200 - 91 Y CB 38.000 - 91 Y N 120.517 - 92 I HN 8.980 - 92 I HA 3.438 - 92 I C 176.900 - 92 I CA 59.700 - 92 I CB 37.500 - 92 I N 121.717 - 93 K HN 7.090 - 93 K HA 4.028 - 93 K C 179.300 - 93 K CA 59.600 - 93 K CB 32.000 - 93 K CG 25.200 - 93 K N 123.617 - 94 D HN 7.120 - 94 D HA 4.488 - 94 D C 178.500 - 94 D CA 57.100 - 94 D CB 39.900 - 94 D N 121.617 - 95 Y HN 8.670 - 95 Y HA 4.338 - 95 Y C 177.800 - 95 Y CA 61.400 - 95 Y CB 38.400 - 95 Y N 124.917 - 96 M HN 8.580 - 96 M HA 3.878 - 96 M C 177.900 - 96 M CA 59.600 - 96 M CB 33.000 - 96 M CG 32.300 - 96 M N 117.417 - 97 K HN 7.330 - 97 K HA 4.008 - 97 K C 179.500 - 97 K CA 59.800 - 97 K CB 32.100 - 97 K CG 25.200 - 97 K N 118.517 - 98 S HN 8.160 - 98 S HA 4.178 - 98 S C 177.200 - 98 S CA 61.400 - 98 S CB 62.400 - 98 S N 119.317 - 99 I HN 8.160 - 99 I HA 3.488 - 99 I C 177.600 - 99 I CA 61.100 - 99 I CB 34.100 - 99 I N 123.017 - 100 K HN 8.630 - 100 K HA 3.638 - 100 K C 178.000 - 100 K CA 61.100 - 100 K CB 32.100 - 100 K CG 25.400 - 100 K N 122.117 - 101 G HN 7.650 - 101 G HA2 3.900 - 101 G HA3 3.900 - 101 G C 176.700 - 101 G CA 46.900 - 101 G N 102.917 - 102 K HN 7.370 - 102 K HA 4.268 - 102 K C 179.600 - 102 K CA 57.500 - 102 K CB 31.600 - 102 K CG 24.600 - 102 K N 121.017 - 103 L HN 8.730 - 103 L HA 3.888 - 103 L C 179.500 - 103 L CA 57.400 - 103 L CB 41.600 - 103 L CG 25.400 - 103 L N 120.717 - 104 E HN 8.580 - 104 E HA 3.748 - 104 E C 177.700 - 104 E CA 59.700 - 104 E CB 29.800 - 104 E CG 37.400 - 104 E N 118.217 - 106 Q HN 7.990 - 106 Q HA 4.548 - 106 Q C 176.600 - 106 Q CA 57.500 - 106 Q CB 31.900 - 106 Q CG 34.000 - 106 Q N 114.917 - 107 R HN 9.290 - 107 R HA 4.808 - 107 R C 173.000 - 107 R CA 53.900 - 107 R CB 31.800 - 107 R CG 27.100 - 107 R N 120.217 - 108 P HA 4.168 - 108 P C 179.300 - 108 P CA 65.200 - 108 P CB 31.300 - 108 P CG 27.500 - 109 E HN 9.950 - 109 E HA 4.378 - 109 E C 177.300 - 109 E CA 58.300 - 109 E CB 27.800 - 109 E CG 35.900 - 109 E N 120.117 - 110 R HN 8.420 - 110 R HA 4.438 - 110 R C 176.400 - 110 R CA 53.100 - 110 R CB 30.300 - 110 R CG 25.600 - 110 R N 119.517 - 111 V HN 7.420 - 111 V HA 3.448 - 111 V C 176.300 - 111 V CA 68.600 - 111 V CB 31.900 - 111 V N 120.417 - 112 K HN 8.850 - 112 K HA 4.428 - 112 K C 177.000 - 112 K CA 61.200 - 112 K CB 29.300 - 112 K CG 25.400 - 112 K N 117.817 - 113 P HA 4.428 - 113 P C 180.200 - 113 P CA 66.100 - 113 P CB 31.000 - 113 P CG 27.700 - 114 F HN 8.340 - 114 F HA 4.298 - 114 F C 175.800 - 114 F CA 61.600 - 114 F CB 39.300 - 114 F N 120.417 - 115 M HN 8.720 - 115 M HA 4.028 - 115 M C 180.700 - 115 M CA 57.400 - 115 M CB 31.000 - 115 M CG 32.600 - 115 M N 117.917 - 116 T HN 8.490 - 116 T HA 4.078 - 116 T C 177.300 - 116 T CA 65.400 - 116 T CB 68.800 - 116 T N 114.517 - 117 G HN 8.250 - 117 G HA2 4.040 - 117 G HA3 3.930 - 117 G C 176.800 - 117 G CA 47.300 - 117 G N 111.117 - 118 A HN 9.330 - 118 A HA 3.988 - 118 A C 178.600 - 118 A CA 55.900 - 118 A CB 16.600 - 118 A N 126.117 - 119 A HN 7.200 - 119 A HA 4.048 - 119 A C 180.400 - 119 A CA 55.500 - 119 A CB 18.100 - 119 A N 117.717 - 120 E HN 7.120 - 120 E HA 4.238 - 120 E C 178.900 - 120 E CA 58.500 - 120 E CB 29.500 - 120 E N 116.517 - 121 Q HN 8.410 - 121 Q HA 4.348 - 121 Q C 178.800 - 121 Q CA 57.900 - 121 Q CB 27.900 - 121 Q CG 32.300 - 121 Q N 121.217 - 122 I HN 8.910 - 122 I HA 3.968 - 122 I C 177.200 - 122 I CA 65.400 - 122 I CB 37.800 - 122 I N 119.717 - 123 K HN 7.230 - 123 K HA 4.038 - 123 K C 179.500 - 123 K CA 60.200 - 123 K CB 32.100 - 123 K CG 25.200 - 123 K N 119.017 - 124 H HN 7.440 - 124 H HA 4.428 - 124 H C 178.000 - 124 H CA 60.000 - 124 H CB 30.400 - 124 H N 120.217 - 125 I HN 8.570 - 125 I HA 3.988 - 125 I C 178.900 - 125 I CA 64.900 - 125 I CB 38.800 - 125 I N 122.717 - 126 L HN 8.730 - 126 L HA 4.248 - 126 L C 180.000 - 126 L CA 58.000 - 126 L CB 41.000 - 126 L CG 27.200 - 126 L N 117.117 - 127 A HN 7.890 - 127 A HA 4.298 - 127 A C 178.600 - 127 A CA 54.400 - 127 A CB 18.300 - 127 A N 121.517 - 128 N HN 7.650 - 128 N HA 4.938 - 128 N C 175.100 - 128 N CA 52.700 - 128 N CB 39.900 - 128 N N 117.417 - 129 F HN 7.070 - 129 F HA 4.268 - 129 F C 176.800 - 129 F CA 63.900 - 129 F CB 41.800 - 129 F N 121.017 - 130 K HN 8.290 - 130 K HA 4.248 - 130 K C 176.500 - 130 K CA 57.500 - 130 K CB 31.900 - 130 K N 113.717 - 131 N HN 8.060 - 131 N HA 4.338 - 131 N C 175.800 - 131 N CA 54.200 - 131 N CB 38.100 - 131 N N 117.717 - 132 Y HN 6.470 - 132 Y HA 4.868 - 132 Y C 177.000 - 132 Y CA 58.500 - 132 Y CB 40.000 - 132 Y N 114.117 - 133 Q HN 8.020 - 133 Q HA 4.278 - 133 Q C 173.500 - 133 Q CA 54.700 - 133 Q CB 34.200 - 133 Q CG 35.300 - 133 Q N 117.717 - 134 F HN 8.470 - 134 F HA 5.118 - 134 F C 174.200 - 134 F CA 57.100 - 134 F CB 41.200 - 134 F N 120.717 - 135 F HN 9.060 - 135 F HA 5.338 - 135 F C 173.400 - 135 F CA 56.900 - 135 F CB 44.700 - 135 F N 120.417 - 136 I HN 9.360 - 136 I HA 5.178 - 136 I C 174.400 - 136 I CA 58.900 - 136 I CB 43.500 - 136 I N 118.717 - 137 G HN 8.260 - 137 G HA2 4.080 - 137 G HA3 4.330 - 137 G C 173.500 - 137 G CA 45.500 - 137 G N 106.617 - 138 E HN 8.590 - 138 E HA 4.238 - 138 E C 177.500 - 138 E CA 60.200 - 138 E CB 31.000 - 138 E CG 35.800 - 138 E N 120.017 - 139 N HN 9.550 - 139 N HA 4.668 - 139 N C 175.400 - 139 N CA 55.200 - 139 N CB 38.400 - 139 N N 115.317 - 140 M HN 8.930 - 140 M HA 3.688 - 140 M C 174.900 - 140 M CA 56.100 - 140 M CB 30.600 - 140 M CG 31.900 - 140 M N 118.217 - 141 N HN 9.160 - 141 N HA 4.798 - 141 N CA 51.200 - 141 N CB 39.000 - 141 N N 122.317 - 142 P HA 4.438 - 142 P C 176.500 - 142 P CA 64.300 - 142 P CB 32.000 - 142 P CG 26.500 - 143 D HN 8.380 - 143 D HA 5.058 - 143 D C 176.700 - 143 D CA 54.000 - 143 D CB 41.500 - 143 D N 117.317 - 144 G HN 7.740 - 144 G HA2 4.470 - 144 G HA3 4.050 - 144 G C 172.700 - 144 G CA 44.200 - 144 G N 103.417 - 145 M HN 10.290 - 145 M HA 3.588 - 145 M C 174.500 - 145 M CA 57.300 - 145 M CB 34.800 - 145 M CG 30.600 - 145 M N 121.617 - 146 V HN 7.100 - 146 V HA 4.728 - 146 V C 175.600 - 146 V CA 60.700 - 146 V CB 32.900 - 146 V N 126.317 - 147 A HN 9.640 - 147 A HA 4.318 - 147 A C 175.900 - 147 A CA 50.500 - 147 A CB 21.900 - 147 A N 132.617 - 148 L HN 7.050 - 148 L HA 4.888 - 148 L C 175.400 - 148 L CA 53.200 - 148 L CB 43.700 - 148 L CG 27.500 - 148 L N 120.517 - 149 L HN 8.700 - 149 L HA 4.928 - 149 L C 174.000 - 149 L CA 54.200 - 149 L CB 45.400 - 149 L CG 27.400 - 149 L N 123.717 - 150 D HN 8.400 - 150 D HA 4.828 - 150 D C 171.800 - 150 D CA 51.200 - 150 D CB 44.900 - 150 D N 127.817 - 151 Y HN 8.850 - 151 Y HA 5.188 - 151 Y C 177.500 - 151 Y CA 57.000 - 151 Y CB 42.400 - 151 Y N 117.017 - 152 R HN 8.900 - 152 R HA 4.428 - 152 R C 177.000 - 152 R CA 54.400 - 152 R CB 31.000 - 152 R CG 26.800 - 152 R N 117.917 - 153 E HN 9.160 - 153 E HA 4.118 - 153 E C 176.300 - 153 E CA 59.200 - 153 E CB 28.800 - 153 E CG 36.500 - 153 E N 120.917 - 154 D HN 7.530 - 154 D HA 4.368 - 154 D C 177.200 - 154 D CA 54.500 - 154 D CB 39.700 - 154 D N 117.317 - 155 G HN 8.570 - 155 G HA2 4.130 - 155 G HA3 3.700 - 155 G C 173.500 - 155 G CA 45.600 - 155 G N 110.317 - 156 V HN 8.300 - 156 V HA 4.578 - 156 V C 175.900 - 156 V CA 61.800 - 156 V CB 35.200 - 156 V N 114.017 - 157 T HN 9.480 - 157 T HA 4.668 - 157 T C 171.700 - 157 T CA 61.400 - 157 T CB 68.100 - 157 T N 124.817 - 158 P HA 4.378 - 158 P C 175.200 - 158 P CA 61.200 - 158 P CB 33.100 - 159 Y HN 8.730 - 159 Y HA 5.148 - 159 Y C 171.500 - 159 Y CA 56.200 - 159 Y CB 41.200 - 159 Y N 117.417 - 160 M HN 8.940 - 160 M HA 5.518 - 160 M C 174.800 - 160 M CA 53.100 - 160 M CB 38.700 - 160 M CG 34.100 - 160 M N 118.417 - 161 I HN 8.470 - 161 I HA 4.878 - 161 I C 174.800 - 161 I CA 60.200 - 161 I CB 40.900 - 161 I N 120.717 - 162 F HN 8.420 - 162 F HA 5.018 - 162 F C 176.400 - 162 F CA 55.500 - 162 F CB 43.700 - 162 F N 121.217 - 163 F HN 8.120 - 163 F HA 4.878 - 163 F C 176.300 - 163 F CA 59.700 - 163 F CB 38.600 - 163 F N 122.517 - 164 K HN 8.770 - 164 K HA 3.878 - 164 K C 178.400 - 164 K CA 60.600 - 164 K CB 34.000 - 164 K CG 25.600 - 164 K N 129.517 - 165 D HN 10.400 - 165 D HA 4.578 - 165 D C 174.900 - 165 D CA 56.600 - 165 D CB 41.600 - 165 D N 116.317 - 166 G HN 7.610 - 166 G HA2 4.430 - 166 G HA3 3.770 - 166 G C 173.900 - 166 G CA 44.900 - 166 G N 100.717 - 167 L HN 7.410 - 167 L HA 5.658 - 167 L C 175.400 - 167 L CA 53.000 - 167 L CB 45.600 - 167 L CG 25.700 - 167 L N 122.317 - 168 E HN 9.270 - 168 E HA 4.698 - 168 E C 174.600 - 168 E CA 54.200 - 168 E CB 32.900 - 168 E CG 36.000 - 168 E N 121.017 - 173 L HN 8.650 - 173 L HA 4.378 - 173 L C 177.000 - 173 L CA 55.400 - 173 L CB 42.200 - 173 L N 126.417 - 174 E HN 8.310 - 174 E C 175.800 - 174 E CA 56.500 - 174 E CB 30.400 - 174 E N 121.217 - -S2 -2 0.804929858986 I -3 0.813890733464 I -4 0.835654505468 Y -5 0.855477542844 R -6 0.852953286462 D -7 0.828756582038 L -8 0.791886320695 I -9 0.785240839846 S -10 0.797651017637 H -11 0.826966082094 D -12 0.865309164135 E -13 0.903775544626 M -14 0.932344918394 F -15 0.913598486471 S -16 0.876219357287 D -17 0.832733904897 I -18 0.823677313487 Y -19 0.826757744515 K -20 0.845769230283 I -21 0.847469231219 R -22 0.832741617507 E -23 0.82145836989 I -24 0.79440284412 A -25 0.786743587964 D -26 0.796530432852 G -27 0.839012093772 L -28 0.888042128248 C -29 0.904803598113 L -30 0.893306551931 E -31 0.881159888898 V -32 0.867731835993 E -33 0.867748402823 G -34 0.848339280699 K -35 0.82404487691 M -39 0.515118194329 T -40 0.362020644453 E -41 0.276710701106 G -42 0.307632216253 N -43 0.443894198949 I -44 0.634788813781 D -45 0.673303978331 D -46 0.50753189688 S -47 0.35617098104 L -48 0.242661502731 I -49 0.193760061619 G -50 0.173912820925 G -51 0.163260748584 N -52 0.177330693665 A -53 0.200173264752 S -54 0.268385301764 A -55 0.315805175232 E -56 0.365147964819 G -57 0.30404993652 P -58 0.290863775604 E -59 0.229066205773 G -60 0.231911168556 E -61 0.196515481827 G -62 0.216949342409 T -63 0.25691833508 E -64 0.368751128644 S -65 0.509931372587 T -66 0.652452477456 V -69 0.7971741873 G -70 0.842816735514 V -71 0.906310103153 D -72 0.917656047624 I -73 0.920134551865 V -74 0.896490906351 M -75 0.864457955254 N -76 0.827381345374 H -77 0.816122173149 H -78 0.812568856014 L -79 0.834863323996 Q -80 0.846879861043 E -81 0.862893323016 T -82 0.850379796359 S -83 0.856328589547 F -84 0.875282326335 T -85 0.907120955385 K -86 0.91387048386 E -87 0.906040141262 A -88 0.897346997424 Y -89 0.885965733041 K -90 0.872182083555 K -91 0.861310096042 Y -92 0.870546759363 I -93 0.885302638625 K -94 0.899271614532 D -95 0.897690202841 Y -96 0.898340023997 M -97 0.89108367862 K -98 0.887178896061 S -99 0.875573293481 I -100 0.86997167875 K -101 0.856443346812 G -102 0.856634531829 K -103 0.862586990298 L -104 0.872915042588 E -106 0.843602572908 Q -107 0.827723305823 R -108 0.824123504601 P -109 0.837435113057 E -110 0.864909803433 R -111 0.897935690495 V -112 0.908944089731 K -113 0.898466094588 P -114 0.883927571451 F -115 0.876793533312 M -116 0.872299938066 T -117 0.871459260268 G -118 0.875239682902 A -119 0.876872779364 A -120 0.869035750509 E -121 0.865173899476 Q -122 0.878077385131 I -123 0.898588497554 K -124 0.908109306762 H -125 0.892369096599 I -126 0.8587793784 L -127 0.834557572182 A -128 0.819169737018 N -129 0.825394822106 F -130 0.810895218218 K -131 0.811789398468 N -132 0.813142320002 Y -133 0.84046413047 Q -134 0.869738110247 F -135 0.888699930933 F -136 0.892927039686 I -137 0.854268225327 G -138 0.833973263576 E -139 0.793324637998 N -140 0.758555772407 M -141 0.698563528468 N -142 0.701822402505 P -143 0.748788388864 D -144 0.833690986277 G -145 0.877067800442 M -146 0.882392139435 V -147 0.88390837141 A -148 0.886582029087 L -149 0.892375808791 L -150 0.889000840212 D -151 0.873724349728 Y -152 0.855359308754 R -153 0.831011313727 E -154 0.806878418111 D -155 0.785828335908 G -156 0.795251533054 V -157 0.829467858204 T -158 0.877506531331 P -159 0.906547639508 Y -160 0.910357896787 M -161 0.885021570869 I -162 0.868656474349 F -163 0.860704584221 F -164 0.873968444851 K -165 0.882445301702 D -166 0.883918519733 G -167 0.887777462183 L -168 0.875411018792 E -173 0.256868454273 L -174 0.239859321301 E - -pH -7.80 diff --git a/train_model/shifts/15249.tab b/train_model/shifts/15249.tab deleted file mode 100644 index ea76bdf..0000000 --- a/train_model/shifts/15249.tab +++ /dev/null @@ -1,1012 +0,0 @@ -REMARK 5 V HN 8.188 41.973 15.118 -REMARK 5 V HA 4.028 41.973 15.118 -REMARK 5 V C 176.434 41.973 15.118 -REMARK 5 V CA 62.717 41.973 15.118 -REMARK 5 V CB 32.590 41.973 15.118 -REMARK 5 V N 122.886 41.973 15.118 -REMARK 6 R HN 8.446 33.687 15.118 -REMARK 6 R HA 4.320 33.687 15.118 -REMARK 6 R C 176.683 33.687 15.118 -REMARK 6 R CA 56.144 33.687 15.118 -REMARK 6 R CB 30.666 33.687 15.118 -REMARK 6 R CG 27.219 33.687 15.118 -REMARK 6 R N 125.564 33.687 15.118 -REMARK 130 K HN 8.923 24.993 15.118 -REMARK 130 K HA 4.008 24.993 15.118 -REMARK 130 K C 179.701 24.993 15.118 -REMARK 130 K CA 59.787 24.993 15.118 -REMARK 130 K CB 32.389 24.993 15.118 -REMARK 130 K CG 25.461 24.993 15.118 -REMARK 130 K N 120.076 24.993 15.118 -REMARK 134 E HN 8.075 26.153 15.118 -REMARK 134 E HA 4.018 26.153 15.118 -REMARK 134 E C 179.880 26.153 15.118 -REMARK 134 E CA 59.057 26.153 15.118 -REMARK 134 E CB 29.529 26.153 15.118 -REMARK 134 E CG 36.394 26.153 15.118 -REMARK 134 E N 121.572 26.153 15.118 -REMARK 136 R HN 7.842 28.267 15.118 -REMARK 136 R HA 4.103 28.267 15.118 -REMARK 136 R C 178.235 28.267 15.118 -REMARK 136 R CA 58.050 28.267 15.118 -REMARK 136 R CB 30.631 28.267 15.118 -REMARK 136 R CG 28.302 28.267 15.118 -REMARK 136 R N 120.126 28.267 15.118 -REMARK 137 G HN 7.925 46.627 15.118 -REMARK 137 G HA2 3.990 46.627 15.118 -REMARK 137 G HA3 3.962 46.627 15.118 -REMARK 137 G C 174.533 46.627 15.118 -REMARK 137 G CA 45.690 46.627 15.118 -REMARK 137 G N 107.543 46.627 15.118 - -DATA SEQUENCE GSQEVRRGDF VRNWQLVAAV PLFQKLGPAV LVEIVRALRA RTVPAGAVIC -DATA SEQUENCE RIGEPGDRMF FVVEGSVSVA TPNPVELGPG AFFGEMALIS GEPRSATVSA -DATA SEQUENCE ATTVSLLSLH SADFQMLCSS SPEIAEIFRK TALERRGAAA SA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 G HA2 3.524 - 1 G HA3 3.524 - 1 G CA 44.369 - 2 S HA 4.466 - 2 S C 174.904 - 2 S CA 58.600 - 2 S CB 63.856 - 3 Q HN 8.608 - 3 Q HA 3.914 - 3 Q C 176.128 - 3 Q CA 56.076 - 3 Q CB 29.186 - 3 Q N 122.743 - 4 E HN 8.391 - 4 E HA 4.243 - 4 E C 176.769 - 4 E CA 56.814 - 4 E CB 30.280 - 4 E CG 36.308 - 4 E N 123.017 - 7 R HN 8.441 - 7 R HA 4.287 - 7 R C 177.327 - 7 R CA 56.825 - 7 R CB 30.942 - 7 R CG 27.200 - 7 R N 123.399 - 8 G HN 8.518 - 8 G HA2 3.952 - 8 G HA3 3.952 - 8 G C 174.620 - 8 G CA 45.777 - 8 G N 109.816 - 9 D HN 8.193 - 9 D HA 4.551 - 9 D C 180.604 - 9 D CA 55.031 - 9 D CB 40.892 - 9 D N 121.430 - 10 F HN 8.151 - 10 F HA 4.341 - 10 F C 176.448 - 10 F CA 60.094 - 10 F CB 39.303 - 10 F N 121.419 - 11 V HN 7.904 - 11 V HA 3.711 - 11 V C 178.064 - 11 V CA 65.861 - 11 V CB 31.888 - 11 V N 119.282 - 12 R HN 7.967 - 12 R HA 4.141 - 12 R C 178.320 - 12 R CA 58.246 - 12 R CB 29.889 - 12 R CG 27.234 - 12 R N 121.371 - 13 N HN 8.289 - 13 N HA 4.312 - 13 N C 175.872 - 13 N CA 55.307 - 13 N CB 37.752 - 13 N N 119.374 - 14 W HN 8.284 - 14 W HA 4.012 - 14 W C 178.064 - 14 W CA 60.317 - 14 W CB 28.816 - 14 W N 120.853 - 15 Q HN 7.941 - 15 Q HA 3.990 - 15 Q C 178.733 - 15 Q CA 58.328 - 15 Q CB 28.517 - 15 Q CG 33.967 - 15 Q N 115.396 - 16 L HN 7.751 - 16 L HA 4.102 - 16 L C 178.050 - 16 L CA 57.530 - 16 L CB 42.256 - 16 L CG 26.948 - 16 L N 120.151 - 17 V HN 7.944 - 17 V HA 3.502 - 17 V C 178.136 - 17 V CA 65.165 - 17 V CB 31.336 - 17 V N 115.402 - 18 A HN 7.254 - 18 A HA 3.990 - 18 A C 178.136 - 18 A CA 53.862 - 18 A CB 18.317 - 18 A N 121.315 - 19 A HN 7.435 - 19 A HA 4.361 - 19 A C 176.826 - 19 A CA 52.259 - 19 A CB 19.957 - 19 A N 118.733 - 20 V HN 7.633 - 20 V HA 4.469 - 20 V CA 59.609 - 20 V CB 32.012 - 20 V N 120.348 - 21 P C 178.079 - 21 P CA 65.731 - 21 P CB 32.307 - 21 P CG 27.366 - 22 L HN 8.304 - 22 L HA 3.892 - 22 L C 178.079 - 22 L CA 58.164 - 22 L CB 42.610 - 22 L CG 26.681 - 22 L N 119.576 - 23 F HN 7.344 - 23 F HA 4.299 - 23 F C 177.680 - 23 F CA 57.963 - 23 F CB 37.157 - 23 F N 112.096 - 24 Q HN 7.929 - 24 Q HA 4.143 - 24 Q C 177.139 - 24 Q CA 57.738 - 24 Q CB 28.255 - 24 Q CG 34.230 - 24 Q N 118.305 - 25 K HN 7.558 - 25 K HA 4.245 - 25 K C 176.930 - 25 K CA 56.300 - 25 K CB 32.706 - 25 K CG 25.467 - 25 K N 115.805 - 26 L HN 7.188 - 26 L HA 4.287 - 26 L C 177.210 - 26 L CA 54.385 - 26 L CB 43.219 - 26 L CG 26.912 - 26 L N 119.566 - 27 G HN 8.573 - 27 G HA2 4.331 - 27 G HA3 3.853 - 27 G CA 44.296 - 27 G N 109.757 - 28 P HA 4.186 - 28 P C 178.576 - 28 P CA 66.021 - 28 P CB 31.982 - 28 P CG 29.289 - 29 A HN 8.278 - 29 A HA 4.164 - 29 A C 180.412 - 29 A CA 54.962 - 29 A CB 18.238 - 29 A N 118.956 - 30 V HN 7.398 - 30 V HA 3.799 - 30 V C 177.824 - 30 V CA 64.722 - 30 V CB 32.073 - 30 V N 118.668 - 31 L HN 8.299 - 31 L HA 3.797 - 31 L C 178.193 - 31 L CA 58.372 - 31 L CB 41.694 - 31 L CG 26.915 - 31 L N 121.414 - 32 V HN 7.580 - 32 V HA 3.604 - 32 V C 177.469 - 32 V CA 66.852 - 32 V CB 31.736 - 32 V N 115.420 - 33 E HN 6.946 - 33 E HA 4.039 - 33 E C 173.894 - 33 E CA 58.581 - 33 E CB 29.323 - 33 E CG 35.687 - 33 E N 117.586 - 34 I HN 8.158 - 34 I HA 3.799 - 34 I C 177.710 - 34 I CA 61.829 - 34 I CB 36.147 - 34 I N 120.518 - 35 V HN 8.439 - 35 V HA 3.181 - 35 V C 177.951 - 35 V CA 67.159 - 35 V CB 30.868 - 35 V N 121.254 - 36 R HN 7.340 - 36 R HA 3.879 - 36 R C 176.959 - 36 R CA 58.572 - 36 R CB 30.434 - 36 R CG 27.751 - 36 R N 116.218 - 37 A HN 7.390 - 37 A HA 4.286 - 37 A C 178.832 - 37 A CA 52.904 - 37 A CB 19.773 - 37 A N 120.866 - 38 L HN 7.411 - 38 L HA 4.572 - 38 L C 177.271 - 38 L CA 55.514 - 38 L CB 43.761 - 38 L CG 25.873 - 38 L N 120.497 - 39 R HN 8.424 - 39 R HA 4.867 - 39 R C 175.923 - 39 R CA 53.898 - 39 R CB 32.010 - 39 R CG 27.151 - 39 R N 120.236 - 40 A HN 8.998 - 40 A HA 5.261 - 40 A C 177.793 - 40 A CA 51.744 - 40 A CB 20.563 - 40 A N 129.247 - 41 R HN 8.731 - 41 R HA 4.685 - 41 R C 174.306 - 41 R CA 55.887 - 41 R CB 34.735 - 41 R CG 26.716 - 41 R N 121.811 - 42 T HN 8.763 - 42 T HA 5.415 - 42 T C 174.434 - 42 T CA 61.518 - 42 T CB 70.362 - 42 T N 122.118 - 43 V HN 9.308 - 43 V HA 4.689 - 43 V CA 58.250 - 43 V CB 34.095 - 43 V N 127.814 - 44 P HA 4.541 - 44 P C 175.200 - 44 P CA 61.962 - 44 P CB 32.709 - 44 P CG 26.999 - 45 A HN 7.792 - 45 A HA 3.367 - 45 A C 178.788 - 45 A CA 53.666 - 45 A CB 18.445 - 45 A N 120.973 - 46 G HN 8.661 - 46 G HA2 4.286 - 46 G HA3 3.585 - 46 G C 174.505 - 46 G CA 44.845 - 46 G N 112.077 - 47 A HN 7.752 - 47 A HA 4.263 - 47 A C 177.256 - 47 A CA 52.414 - 47 A CB 19.385 - 47 A N 124.074 - 48 V HN 8.501 - 48 V HA 3.709 - 48 V C 176.391 - 48 V CA 63.888 - 48 V CB 32.220 - 48 V N 122.556 - 49 I HN 9.145 - 49 I HA 3.841 - 49 I C 176.334 - 49 I CA 63.337 - 49 I CB 39.672 - 49 I N 129.711 - 50 C HN 7.844 - 50 C HA 4.937 - 50 C C 171.214 - 50 C CA 55.949 - 50 C CB 31.695 - 50 C N 113.247 - 51 R HN 8.784 - 51 R HA 4.753 - 51 R C 174.604 - 51 R CA 54.664 - 51 R CB 33.149 - 51 R CG 28.089 - 51 R N 124.485 - 52 I HN 8.086 - 52 I HA 3.310 - 52 I C 174.873 - 52 I CA 62.429 - 52 I CB 38.259 - 52 I N 124.287 - 53 G HN 8.546 - 53 G HA2 4.278 - 53 G HA3 3.540 - 53 G C 174.576 - 53 G CA 45.317 - 53 G N 112.408 - 54 E HN 7.623 - 54 E HA 4.753 - 54 E CA 54.263 - 54 E CB 29.109 - 54 E CG 36.831 - 54 E N 121.797 - 55 P HA 4.481 - 55 P C 177.767 - 55 P CA 62.852 - 55 P CB 31.870 - 55 P CG 27.702 - 56 G HN 9.289 - 56 G HA2 4.451 - 56 G HA3 2.991 - 56 G C 172.334 - 56 G CA 44.868 - 56 G N 110.240 - 57 D HA 4.477 - 57 D C 174.888 - 57 D CA 52.811 - 57 D CB 41.356 - 58 R HN 6.983 - 58 R HA 4.727 - 58 R C 173.171 - 58 R CA 54.063 - 58 R CB 32.177 - 58 R CG 24.088 - 58 R N 113.960 - 59 M HN 8.478 - 59 M HA 4.424 - 59 M C 172.803 - 59 M CA 53.886 - 59 M CB 32.033 - 59 M CG 29.819 - 59 M N 118.372 - 60 F HN 8.444 - 60 F HA 5.273 - 60 F C 173.680 - 60 F CA 56.512 - 60 F CB 43.973 - 60 F N 114.824 - 61 F HN 9.305 - 61 F HA 5.134 - 61 F C 175.795 - 61 F CA 56.359 - 61 F CB 41.272 - 61 F N 117.938 - 62 V HN 9.145 - 62 V HA 3.991 - 62 V C 175.909 - 62 V CA 63.627 - 62 V CB 31.709 - 62 V N 124.274 - 63 V HN 8.944 - 63 V HA 4.184 - 63 V C 175.398 - 63 V CA 64.118 - 63 V CB 32.508 - 63 V N 128.207 - 64 E HN 7.603 - 64 E HA 4.472 - 64 E C 174.405 - 64 E CA 56.169 - 64 E CB 34.144 - 64 E CG 31.852 - 64 E N 117.649 - 65 G HN 8.461 - 65 G HA2 4.568 - 65 G HA3 3.643 - 65 G C 170.578 - 65 G CA 44.267 - 65 G N 113.058 - 66 S HN 7.289 - 66 S HA 5.465 - 66 S C 174.576 - 66 S CA 56.364 - 66 S CB 66.326 - 66 S N 107.288 - 67 V HN 8.848 - 67 V HA 4.871 - 67 V C 173.810 - 67 V CA 58.543 - 67 V CB 33.758 - 67 V N 113.659 - 68 S HN 9.097 - 68 S HA 4.876 - 68 S C 173.781 - 68 S CA 56.295 - 68 S CB 63.987 - 68 S N 115.974 - 69 V HN 9.239 - 69 V HA 3.942 - 69 V C 176.207 - 69 V CA 61.244 - 69 V CB 31.654 - 69 V N 129.576 - 70 A HN 8.610 - 70 A HA 4.458 - 70 A C 179.568 - 70 A CA 52.002 - 70 A CB 16.532 - 70 A N 132.151 - 71 T HN 7.974 - 71 T HA 4.376 - 71 T CA 61.056 - 71 T CB 66.204 - 71 T N 115.408 - 72 P HA 4.039 - 72 P C 177.937 - 72 P CA 66.587 - 72 P CB 31.579 - 72 P CG 27.381 - 73 N HN 7.573 - 73 N HA 5.211 - 73 N CA 50.288 - 73 N CB 38.680 - 73 N N 113.937 - 74 P HA 4.460 - 74 P C 176.235 - 74 P CA 64.058 - 74 P CB 32.789 - 74 P CG 27.097 - 75 V HN 7.784 - 75 V HA 4.275 - 75 V C 174.022 - 75 V CA 60.620 - 75 V CB 36.021 - 75 V N 120.778 - 76 E HN 8.412 - 76 E HA 5.248 - 76 E C 176.065 - 76 E CA 54.541 - 76 E CB 31.917 - 76 E CG 36.827 - 76 E N 126.609 - 77 L HN 8.582 - 77 L HA 4.682 - 77 L C 175.498 - 77 L CA 53.372 - 77 L CB 43.752 - 77 L CG 26.341 - 77 L N 125.209 - 78 G HN 8.193 - 78 G HA2 5.010 - 78 G HA3 3.735 - 78 G CA 43.418 - 78 G N 111.173 - 79 P HA 3.870 - 79 P C 178.320 - 79 P CA 64.077 - 79 P CB 31.861 - 79 P CG 28.832 - 80 G HN 9.354 - 80 G HA2 4.615 - 80 G HA3 3.841 - 80 G C 173.795 - 80 G CA 45.581 - 80 G N 115.040 - 81 A HN 8.279 - 81 A HA 4.578 - 81 A C 176.320 - 81 A CA 51.306 - 81 A CB 22.645 - 81 A N 122.638 - 82 F HN 7.883 - 82 F HA 5.758 - 82 F C 174.278 - 82 F CA 54.191 - 82 F CB 43.387 - 82 F N 113.340 - 83 F HN 8.892 - 83 F HA 5.634 - 83 F C 174.547 - 83 F CA 56.351 - 83 F CB 40.850 - 83 F N 113.230 - 84 G HN 9.385 - 84 G HA2 4.264 - 84 G HA3 4.229 - 84 G C 172.661 - 84 G CA 44.930 - 84 G N 108.924 - 85 E HN 10.367 - 85 E HA 3.567 - 85 E C 177.498 - 85 E CA 57.270 - 85 E CB 28.575 - 85 E N 120.049 - 86 M HN 6.961 - 86 M HA 3.740 - 86 M C 178.973 - 86 M CA 60.507 - 86 M CB 32.375 - 86 M CG 31.521 - 86 M N 119.293 - 87 A HN 8.542 - 87 A HA 4.238 - 87 A C 180.320 - 87 A CA 55.068 - 87 A CB 20.117 - 87 A N 123.347 - 88 L HN 6.204 - 88 L HA 3.776 - 88 L C 178.760 - 88 L CA 56.521 - 88 L CB 40.330 - 88 L CG 26.569 - 88 L N 115.729 - 89 I HN 7.518 - 89 I HA 3.863 - 89 I C 177.597 - 89 I CA 63.522 - 89 I CB 39.503 - 89 I N 118.667 - 90 S HN 8.113 - 90 S HA 4.478 - 90 S C 176.178 - 90 S CA 59.287 - 90 S CB 65.970 - 90 S N 112.578 - 91 G HN 7.887 - 91 G HA2 4.160 - 91 G HA3 3.827 - 91 G C 174.114 - 91 G CA 46.013 - 91 G N 113.427 - 92 E HN 7.884 - 92 E HA 4.441 - 92 E CA 54.800 - 92 E CB 29.167 - 92 E CG 36.653 - 92 E N 121.281 - 93 P HA 4.377 - 93 P C 179.185 - 93 P CA 61.779 - 93 P CB 32.263 - 93 P CG 27.470 - 94 R HN 9.135 - 94 R HA 4.347 - 94 R C 179.185 - 94 R CA 56.001 - 94 R CB 30.765 - 94 R CG 27.171 - 94 R N 117.197 - 95 S HN 9.721 - 95 S HA 4.257 - 95 S C 173.852 - 95 S CA 59.828 - 95 S CB 65.728 - 95 S N 119.295 - 96 A HN 7.333 - 96 A HA 4.450 - 96 A C 174.705 - 96 A CA 51.373 - 96 A CB 22.051 - 96 A N 120.962 - 97 T HN 8.669 - 97 T HA 4.722 - 97 T C 173.866 - 97 T CA 61.472 - 97 T CB 69.789 - 97 T N 119.365 - 98 V HN 8.867 - 98 V HA 4.890 - 98 V C 175.072 - 98 V CA 60.914 - 98 V CB 33.669 - 98 V N 128.161 - 99 S HN 8.854 - 99 S HA 5.219 - 99 S C 172.675 - 99 S CA 55.990 - 99 S CB 66.329 - 99 S N 122.405 - 100 A HN 8.860 - 100 A HA 4.244 - 100 A C 177.767 - 100 A CA 53.034 - 100 A CB 19.294 - 100 A N 125.977 - 101 A HN 9.109 - 101 A HA 4.313 - 101 A C 177.866 - 101 A CA 54.025 - 101 A CB 18.772 - 101 A N 133.009 - 102 T HN 7.492 - 102 T HA 4.494 - 102 T C 173.881 - 102 T CA 59.676 - 102 T CB 72.639 - 102 T N 109.794 - 103 T HN 8.387 - 103 T HA 4.644 - 103 T C 176.873 - 103 T CA 65.355 - 103 T CB 68.734 - 103 T N 116.715 - 104 V HN 9.224 - 104 V HA 5.159 - 104 V C 174.122 - 104 V CA 59.590 - 104 V CB 36.057 - 104 V N 131.053 - 105 S HN 8.664 - 105 S HA 5.185 - 105 S C 173.540 - 105 S CA 56.840 - 105 S CB 64.326 - 105 S N 121.841 - 106 L HN 9.328 - 106 L HA 5.631 - 106 L C 177.242 - 106 L CA 53.073 - 106 L CB 47.168 - 106 L CG 27.014 - 106 L N 126.054 - 107 L HN 9.025 - 107 L HA 5.311 - 107 L C 176.434 - 107 L CA 53.362 - 107 L CB 46.262 - 107 L CG 26.421 - 107 L N 120.980 - 108 S HN 9.598 - 108 S HA 5.372 - 108 S C 173.015 - 108 S CA 56.289 - 108 S CB 66.597 - 108 S N 118.493 - 109 L HN 8.294 - 109 L HA 4.935 - 109 L C 175.256 - 109 L CA 52.799 - 109 L CB 46.601 - 109 L CG 26.955 - 109 L N 125.027 - 110 H HN 9.685 - 110 H HA 4.425 - 110 H C 176.490 - 110 H CA 57.888 - 110 H CB 31.638 - 110 H N 127.588 - 111 S HN 7.771 - 111 S HA 3.766 - 111 S C 176.022 - 111 S CA 62.209 - 111 S CB 62.859 - 111 S N 119.076 - 112 A HN 9.640 - 112 A HA 4.203 - 112 A C 180.774 - 112 A CA 55.923 - 112 A CB 18.306 - 112 A N 125.304 - 113 D HN 7.295 - 113 D HA 4.606 - 113 D C 177.951 - 113 D CA 56.749 - 113 D CB 42.292 - 113 D N 118.040 - 114 F HN 8.686 - 114 F HA 4.042 - 114 F C 177.185 - 114 F CA 61.686 - 114 F CB 38.984 - 114 F N 123.658 - 115 Q HN 8.392 - 115 Q HA 3.812 - 115 Q C 179.001 - 115 Q CA 59.008 - 115 Q CB 27.517 - 115 Q CG 33.492 - 115 Q N 120.319 - 116 M HN 7.390 - 116 M HA 4.089 - 116 M C 178.973 - 116 M CA 58.996 - 116 M CB 31.494 - 116 M CG 31.831 - 116 M N 120.958 - 117 L HN 8.306 - 117 L HA 3.818 - 117 L C 178.037 - 117 L CA 58.418 - 117 L CB 41.322 - 117 L N 124.020 - 118 C HN 7.962 - 118 C HA 3.733 - 118 C C 176.561 - 118 C CA 63.931 - 118 C CB 26.886 - 118 C N 115.282 - 119 S HN 7.990 - 119 S HA 4.112 - 119 S C 175.980 - 119 S CA 60.881 - 119 S CB 63.075 - 119 S N 114.208 - 120 S HN 7.898 - 120 S HA 4.329 - 120 S CA 60.560 - 120 S CB 64.127 - 120 S N 116.071 - 121 S HN 7.537 - 121 S HA 4.953 - 121 S CA 54.597 - 121 S CB 62.812 - 121 S N 114.962 - 122 P HA 4.335 - 122 P C 179.200 - 122 P CA 64.773 - 122 P CB 31.908 - 122 P CG 27.603 - 123 E HN 8.730 - 123 E HA 4.013 - 123 E C 179.398 - 123 E CA 59.830 - 123 E CB 29.273 - 123 E CG 36.661 - 123 E N 118.035 - 124 I HN 7.617 - 124 I HA 3.499 - 124 I C 177.767 - 124 I CA 63.984 - 124 I CB 36.714 - 124 I N 121.684 - 125 A HN 8.164 - 125 A HA 4.001 - 125 A C 180.263 - 125 A CA 55.969 - 125 A CB 18.286 - 125 A N 123.125 - 126 E HN 7.825 - 126 E HA 4.199 - 126 E C 178.519 - 126 E CA 58.674 - 126 E CB 29.336 - 126 E CG 35.671 - 126 E N 116.716 - 127 I HN 7.398 - 127 I HA 3.748 - 127 I C 180.604 - 127 I CA 65.567 - 127 I CB 37.737 - 127 I N 121.895 - 128 F HN 8.115 - 128 F HA 4.397 - 128 F C 177.540 - 128 F CA 60.507 - 128 F CB 38.131 - 128 F N 121.077 - 129 R HN 8.450 - 129 R HA 3.987 - 129 R C 179.412 - 129 R CA 60.390 - 129 R CB 30.661 - 129 R CG 28.245 - 129 R N 119.359 - 131 T HN 8.184 - 131 T HA 3.977 - 131 T C 175.668 - 131 T CA 67.323 - 131 T CB 68.722 - 131 T N 117.938 - 132 A HN 8.400 - 132 A HA 3.954 - 132 A C 179.810 - 132 A CA 55.518 - 132 A CB 19.052 - 132 A N 124.320 - 133 L HN 7.736 - 133 L HA 4.025 - 133 L C 180.512 - 133 L CA 57.982 - 133 L CB 41.986 - 133 L CG 27.025 - 133 L N 117.865 - 135 R HN 8.063 - 135 R HA 3.879 - 135 R C 177.526 - 135 R CA 58.890 - 135 R CB 31.305 - 135 R N 120.059 - 138 A HN 8.008 - 138 A HA 4.338 - 138 A C 177.909 - 138 A CA 52.660 - 138 A CB 19.307 - 138 A N 124.107 - 139 A HN 8.093 - 139 A HA 4.336 - 139 A C 177.765 - 139 A CA 52.526 - 139 A CB 18.987 - 139 A N 123.010 - 140 A HN 8.121 - 140 A HA 4.337 - 140 A C 177.866 - 140 A CA 52.459 - 140 A CB 19.406 - 140 A N 123.353 - 141 S HN 8.166 - 141 S HA 4.422 - 141 S C 173.441 - 141 S CA 58.232 - 141 S CB 64.070 - 141 S N 115.883 - 142 A HN 7.940 - 142 A HA 4.126 - 142 A CA 53.943 - 142 A CB 20.235 - 142 A N 132.060 - -S2 -1 0.360456632188 G -2 0.38416195849 S -3 0.434723940183 Q -4 0.507257509184 E -7 0.511859333273 R -8 0.623065412752 G -9 0.810471768231 D -10 0.834677128518 F -11 0.846818220308 V -12 0.837614265051 R -13 0.850099398391 N -14 0.855778617154 W -15 0.864237646061 Q -16 0.858308669648 L -17 0.850749204128 V -18 0.814831068216 A -19 0.783165240635 A -20 0.77529500989 V -21 0.799620361643 P -22 0.827162592306 L -23 0.818212373283 F -24 0.777926861207 Q -25 0.735028640829 K -26 0.733034967878 L -27 0.766549641026 G -28 0.819540191978 P -29 0.849194980284 A -30 0.864884815069 V -31 0.879213822552 L -32 0.882667589765 V -33 0.886042651318 E -34 0.882835348643 I -35 0.885445055477 V -36 0.84813671573 R -37 0.799017246744 A -38 0.777121045645 L -39 0.794630748148 R -40 0.833655814843 A -41 0.854294053817 R -42 0.863750561613 T -43 0.868630024178 V -44 0.854810208906 P -45 0.813178061706 A -46 0.751413479951 G -47 0.717724479317 A -48 0.748951348647 V -49 0.813655437896 I -50 0.879137128573 C -51 0.861349806413 R -52 0.817135285425 I -53 0.730674119384 G -54 0.720404274856 E -55 0.735689654051 P -56 0.821623143736 G -57 0.853129776487 D -58 0.883685130891 R -59 0.877534310301 M -60 0.868319717593 F -61 0.834913404642 F -62 0.805345221539 V -63 0.808819787937 V -64 0.836346724364 E -65 0.883246326453 G -66 0.90177676695 S -67 0.901953663908 V -68 0.863427926689 S -69 0.822970958981 V -70 0.805763400168 A -71 0.817859107008 T -72 0.827754159708 P -73 0.816998758277 N -74 0.805842259705 P -75 0.817249075247 V -76 0.831445515081 E -77 0.837802474345 L -78 0.820536746906 G -79 0.807825750144 P -80 0.823090237411 G -81 0.860120030327 A -82 0.89865820542 F -83 0.901447242089 F -84 0.895454033191 G -85 0.895518502331 E -86 0.902496789553 M -87 0.889061549556 A -88 0.864973416071 L -89 0.817789110508 I -90 0.765127982291 S -91 0.734967825482 G -92 0.735543313171 E -93 0.765649011681 P -94 0.796779108987 R -95 0.819433201765 S -96 0.845078067176 A -97 0.861707526663 T -98 0.867412378016 V -99 0.841018777728 S -100 0.783044539209 A -101 0.775934062498 A -102 0.805897229167 T -103 0.876142858562 T -104 0.909281470825 V -105 0.910693163846 S -106 0.914195939309 L -107 0.911017018476 L -108 0.913085674095 S -109 0.909681408418 L -110 0.908471906766 H -111 0.907107713158 S -112 0.903558827777 A -113 0.900584688453 D -114 0.896965927427 F -115 0.893023664576 Q -116 0.896108770068 M -117 0.897573275523 L -118 0.900511883613 C -119 0.882531654152 S -120 0.860050331126 S -121 0.852250597217 S -122 0.858948573284 P -123 0.881857568409 E -124 0.887034552361 I -125 0.896026895308 A -126 0.892118295828 E -127 0.898584470859 I -128 0.896330263463 F -129 0.903599387055 R -131 0.901483983222 T -132 0.889933959851 A -133 0.88059860184 L -135 0.825508157957 R -138 0.365241240599 A -139 0.194604133718 A -140 0.0920086517674 A -141 0.0617421670182 S -142 0.0617421670182 A - -pH -7.00 diff --git a/train_model/shifts/15250.tab b/train_model/shifts/15250.tab deleted file mode 100644 index 493c5a7..0000000 --- a/train_model/shifts/15250.tab +++ /dev/null @@ -1,1194 +0,0 @@ -REMARK 6 Y C 178.079 15.080 8.116 -REMARK 6 Y CA 61.314 15.080 8.116 -REMARK 6 Y CB 37.496 15.080 8.116 -REMARK 25 N HN 8.635 13.957 8.116 -REMARK 25 N C 174.144 13.957 8.116 -REMARK 25 N CA 55.012 13.957 8.116 -REMARK 25 N CB 37.688 13.957 8.116 -REMARK 25 N N 117.459 13.957 8.116 -REMARK 43 N HN 6.188 13.957 8.116 -REMARK 43 N C 174.316 13.957 8.116 -REMARK 43 N CA 52.308 13.957 8.116 -REMARK 43 N CB 40.061 13.957 8.116 -REMARK 43 N N 118.599 13.957 8.116 -REMARK 55 T C 173.813 13.067 8.116 -REMARK 89 A HN 9.601 13.127 8.116 -REMARK 89 A C 179.341 13.127 8.116 -REMARK 89 A CA 55.525 13.127 8.116 -REMARK 89 A CB 19.175 13.127 8.116 -REMARK 89 A N 124.287 13.127 8.116 -REMARK 90 D HN 8.369 16.523 8.116 -REMARK 90 D C 177.938 16.523 8.116 -REMARK 90 D CA 53.796 16.523 8.116 -REMARK 90 D CB 39.934 16.523 8.116 -REMARK 90 D N 115.428 16.523 8.116 -REMARK 91 G HN 8.787 17.573 8.116 -REMARK 91 G CA 45.604 17.573 8.116 -REMARK 91 G N 109.248 17.573 8.116 -REMARK 149 T HN 7.956 14.487 8.116 -REMARK 149 T C 175.281 14.487 8.116 -REMARK 149 T CA 59.983 14.487 8.116 -REMARK 149 T CB 71.045 14.487 8.116 -REMARK 149 T N 111.234 14.487 8.116 -REMARK 150 S HN 9.892 15.437 8.116 -REMARK 150 S C 172.606 15.437 8.116 -REMARK 150 S CA 56.418 15.437 8.116 -REMARK 150 S CB 63.035 15.437 8.116 -REMARK 150 S N 119.668 15.437 8.116 -REMARK 231 N HN 8.354 15.747 8.116 -REMARK 231 N C 176.619 15.747 8.116 -REMARK 231 N CA 52.694 15.747 8.116 -REMARK 231 N CB 38.000 15.747 8.116 -REMARK 231 N N 113.052 15.747 8.116 -REMARK 266 Q HN 7.370 19.227 8.116 -REMARK 266 Q CA 59.416 19.227 8.116 -REMARK 266 Q CB 29.244 19.227 8.116 -REMARK 266 Q N 123.295 19.227 8.116 - -DATA SEQUENCE AQSVPYGVSQ IKAPALHSQG YTGSNVKVAV IDSGIDSSHP DLNVAGGASF -DATA SEQUENCE VPSETNPFQD NNSHGTHVAG TVLAVAPSAS LYAVKVLGAD GSGQYSWIIN -DATA SEQUENCE GIEWAIANNM DVINMSLGGP SGSAALKAAV DKAVASGVVV VAAAGNEGTS -DATA SEQUENCE GSSSTVGYPG KYPSVIAVGA VDSSNQRASF SSVGPELDVM APGVSIVSTL -DATA SEQUENCE PGNKYGAKSG TAMASPHVAG AAALILSKHP NWTNTQVRSS LENTTTKLGD -DATA SEQUENCE SFYYGKGLIN VEAAAQ -DATA SEQUENCE SFYYGKGLIN VEAAAQ - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 7 G HN 8.722 - 7 G C 175.203 - 7 G CA 46.728 - 7 G N 110.711 - 8 V HN 7.084 - 8 V C 178.293 - 8 V CA 66.826 - 8 V CB 32.064 - 8 V N 120.105 - 9 S HN 7.304 - 9 S C 178.976 - 9 S CA 61.518 - 9 S CB 62.663 - 9 S N 114.141 - 10 Q HN 8.637 - 10 Q C 178.600 - 10 Q CA 59.681 - 10 Q CB 29.503 - 10 Q N 125.987 - 11 I HN 7.020 - 11 I C 174.142 - 11 I CA 61.766 - 11 I CB 37.945 - 11 I N 107.434 - 12 K HN 7.840 - 12 K C 174.887 - 12 K CA 58.004 - 12 K CB 28.464 - 12 K N 113.998 - 13 A HN 7.255 - 13 A CA 55.595 - 13 A CB 17.693 - 13 A N 118.638 - 14 P C 177.499 - 14 P CA 66.005 - 14 P CB 30.590 - 15 A HN 7.320 - 15 A C 180.714 - 15 A CA 54.893 - 15 A CB 18.143 - 15 A N 119.467 - 16 L HN 7.269 - 16 L C 179.875 - 16 L CA 56.392 - 16 L CB 40.022 - 16 L N 119.999 - 17 H HN 7.628 - 17 H C 181.210 - 17 H CA 57.745 - 17 H CB 31.084 - 17 H N 121.352 - 18 S HN 8.410 - 18 S C 175.682 - 18 S CA 61.495 - 18 S CB 63.120 - 18 S N 114.835 - 19 Q HN 7.219 - 19 Q C 175.529 - 19 Q CA 55.973 - 19 Q CB 30.413 - 19 Q N 119.508 - 20 G HN 7.619 - 20 G C 173.760 - 20 G CA 44.552 - 20 G N 105.283 - 21 Y HN 7.758 - 21 Y C 174.601 - 21 Y CA 57.749 - 21 Y CB 37.883 - 21 Y N 122.460 - 22 T HN 8.849 - 22 T C 175.614 - 22 T CA 60.361 - 22 T CB 69.993 - 22 T N 109.002 - 23 G HN 8.064 - 23 G C 172.164 - 23 G CA 45.145 - 23 G N 110.360 - 24 S HN 7.657 - 24 S C 174.730 - 24 S CA 60.160 - 24 S CB 63.121 - 24 S N 114.096 - 26 V HN 7.700 - 26 V C 175.285 - 26 V CA 63.088 - 26 V CB 32.347 - 26 V N 121.861 - 27 K HN 9.964 - 27 K C 176.474 - 27 K CA 56.539 - 27 K CB 33.832 - 27 K N 129.654 - 28 V HN 9.341 - 28 V C 174.811 - 28 V CA 60.384 - 28 V CB 33.689 - 28 V N 125.921 - 29 A HN 9.089 - 29 A C 175.911 - 29 A CA 50.529 - 29 A CB 19.374 - 29 A N 128.828 - 30 V HN 9.043 - 30 V CA 63.113 - 30 V CB 31.258 - 30 V N 127.467 - 31 I C 175.231 - 31 I CA 62.367 - 31 I CB 35.461 - 32 D HN 8.832 - 32 D C 176.657 - 32 D CA 55.827 - 32 D CB 45.495 - 32 D N 132.499 - 33 S HN 7.881 - 33 S C 173.181 - 33 S CA 60.034 - 33 S CB 64.679 - 33 S N 123.855 - 34 G HN 7.355 - 34 G C 171.809 - 34 G CA 43.920 - 34 G N 109.304 - 35 I HN 7.272 - 35 I C 174.172 - 35 I CA 60.973 - 35 I CB 43.293 - 35 I N 112.286 - 36 D HN 8.126 - 36 D C 175.970 - 36 D CA 53.432 - 36 D CB 40.064 - 36 D N 123.857 - 37 S HN 7.785 - 37 S C 174.424 - 37 S CA 59.477 - 37 S CB 63.404 - 37 S N 123.112 - 38 S HN 8.363 - 38 S C 174.857 - 38 S CA 59.438 - 38 S CB 63.995 - 38 S N 118.386 - 39 H HN 7.379 - 39 H CA 56.547 - 39 H CB 31.627 - 39 H N 129.126 - 40 P C 178.299 - 40 P CA 64.582 - 40 P CB 32.268 - 42 L HN 7.595 - 42 L C 174.657 - 42 L CA 53.545 - 42 L CB 44.765 - 42 L N 118.672 - 44 V HN 8.379 - 44 V C 175.037 - 44 V CA 61.556 - 44 V CB 33.222 - 44 V N 124.349 - 45 A HN 8.890 - 45 A C 177.428 - 45 A CA 52.915 - 45 A CB 19.228 - 45 A N 130.542 - 46 G HN 6.984 - 46 G C 172.287 - 46 G CA 45.278 - 46 G N 103.218 - 47 G HN 9.023 - 47 G C 170.283 - 47 G CA 46.509 - 47 G N 108.328 - 48 A HN 7.999 - 48 A C 175.210 - 48 A CA 51.791 - 48 A CB 21.544 - 48 A N 118.712 - 49 S HN 8.326 - 49 S CA 54.725 - 49 S CB 64.694 - 49 S N 113.308 - 50 F C 175.085 - 57 P C 173.711 - 57 P CA 64.081 - 57 P CB 31.270 - 58 F HN 7.360 - 58 F C 174.882 - 58 F CA 55.004 - 58 F CB 37.033 - 58 F N 117.461 - 59 Q HN 6.850 - 59 Q C 174.137 - 59 Q CA 54.018 - 59 Q CB 30.777 - 59 Q N 119.431 - 60 D HN 8.881 - 60 D C 175.631 - 60 D CA 51.435 - 60 D CB 41.169 - 60 D N 126.424 - 61 N HN 8.674 - 61 N N 121.988 - 66 T C 175.390 - 68 V HN 8.080 - 68 V C 179.039 - 68 V CA 65.971 - 68 V CB 32.293 - 68 V N 117.890 - 69 A HN 8.546 - 69 A C 179.451 - 69 A CA 55.568 - 69 A CB 19.831 - 69 A N 121.317 - 70 G HN 7.686 - 70 G C 177.372 - 70 G CA 47.411 - 70 G N 103.190 - 71 T HN 7.396 - 71 T C 175.816 - 71 T CA 66.438 - 71 T CB 67.488 - 71 T N 121.215 - 72 V HN 7.454 - 72 V C 178.235 - 72 V CA 67.565 - 72 V CB 30.780 - 72 V N 120.825 - 73 L HN 7.332 - 73 L C 178.390 - 73 L CA 55.783 - 73 L CB 41.912 - 73 L N 116.035 - 74 A HN 7.647 - 74 A C 179.110 - 74 A CA 54.412 - 74 A CB 17.494 - 74 A N 122.593 - 75 V HN 7.094 - 75 V C 175.333 - 75 V CA 65.811 - 75 V CB 33.202 - 75 V N 114.715 - 76 A HN 8.827 - 76 A CA 49.379 - 76 A CB 19.124 - 76 A N 123.955 - 77 P C 178.843 - 77 P CA 65.322 - 77 P CB 32.642 - 78 S HN 8.166 - 78 S C 173.824 - 78 S CA 56.808 - 78 S CB 62.754 - 78 S N 110.873 - 79 A HN 7.632 - 79 A C 176.821 - 79 A CA 52.807 - 79 A CB 17.887 - 79 A N 125.111 - 80 S HN 8.689 - 80 S C 172.860 - 80 S CA 57.786 - 80 S CB 64.457 - 80 S N 117.051 - 81 L HN 8.465 - 81 L C 176.305 - 81 L CA 53.927 - 81 L CB 45.006 - 81 L N 125.748 - 82 Y HN 8.957 - 82 Y C 175.253 - 82 Y CA 56.494 - 82 Y CB 40.661 - 82 Y N 120.512 - 83 A HN 8.684 - 83 A C 173.597 - 83 A CA 51.133 - 83 A CB 20.106 - 83 A N 127.785 - 84 V HN 7.637 - 84 V C 175.290 - 84 V CA 60.668 - 84 V CB 31.418 - 84 V N 126.151 - 85 K HN 8.670 - 85 K C 175.141 - 85 K CA 56.344 - 85 K CB 33.649 - 85 K N 130.028 - 86 V HN 8.945 - 86 V C 171.442 - 86 V CA 60.612 - 86 V CB 33.496 - 86 V N 119.493 - 87 L HN 6.793 - 87 L C 177.073 - 87 L CA 51.614 - 87 L CB 44.512 - 87 L N 116.868 - 88 G HN 8.326 - 88 G C 175.571 - 88 G CA 43.580 - 88 G N 106.317 - 99 I C 177.593 - 99 I CA 66.386 - 99 I CB 40.561 - 100 N HN 7.658 - 100 N C 178.312 - 100 N CA 55.745 - 100 N CB 37.542 - 100 N N 118.764 - 101 G HN 7.812 - 101 G C 174.799 - 101 G CA 47.985 - 101 G N 109.538 - 102 I HN 8.440 - 102 I C 178.254 - 102 I CA 66.596 - 102 I CB 37.989 - 102 I N 124.549 - 103 E HN 8.564 - 103 E C 180.329 - 103 E CA 60.016 - 103 E CB 28.740 - 103 E N 118.954 - 104 W HN 8.157 - 104 W C 179.289 - 104 W CA 62.386 - 104 W CB 29.734 - 104 W N 122.545 - 105 A HN 8.278 - 105 A CA 55.160 - 105 A CB 17.984 - 105 A N 123.263 - 106 I HN 8.086 - 106 I C 179.854 - 106 I CA 65.453 - 106 I CB 39.007 - 106 I N 117.893 - 107 A HN 7.938 - 107 A C 178.258 - 107 A CA 54.362 - 107 A CB 17.814 - 107 A N 122.433 - 108 N HN 7.112 - 108 N C 172.704 - 108 N CA 53.131 - 108 N CB 37.993 - 108 N N 113.172 - 109 N HN 7.577 - 109 N C 174.774 - 109 N CA 54.340 - 109 N CB 36.560 - 109 N N 114.120 - 110 M HN 7.409 - 110 M C 174.884 - 110 M CA 54.446 - 110 M CB 33.856 - 110 M N 114.021 - 111 D HN 8.407 - 111 D C 177.695 - 111 D CA 56.843 - 111 D CB 44.412 - 111 D N 118.907 - 112 V HN 8.065 - 112 V C 174.739 - 112 V CA 59.929 - 112 V CB 37.221 - 112 V N 119.149 - 113 I HN 9.244 - 113 I C 173.121 - 113 I CA 60.240 - 113 I CB 42.535 - 113 I N 125.484 - 114 N HN 8.834 - 114 N C 174.583 - 114 N CA 53.033 - 114 N CB 43.405 - 114 N N 125.253 - 115 M HN 9.408 - 115 M CA 54.593 - 115 M CB 34.618 - 115 M N 127.514 - 127 K C 177.780 - 127 K CA 59.413 - 127 K CB 32.196 - 128 A HN 7.923 - 128 A C 180.659 - 128 A CA 54.708 - 128 A CB 17.756 - 128 A N 117.984 - 129 A HN 7.353 - 129 A CA 55.365 - 129 A CB 18.718 - 129 A N 120.527 - 130 V C 177.882 - 130 V CA 66.210 - 130 V CB 31.122 - 131 D HN 8.581 - 131 D C 180.169 - 131 D CA 57.574 - 131 D CB 39.106 - 131 D N 122.556 - 132 K HN 8.154 - 132 K C 179.747 - 132 K CA 59.343 - 132 K CB 32.086 - 132 K N 123.263 - 133 A HN 8.013 - 133 A C 179.522 - 133 A CA 55.598 - 133 A CB 16.226 - 133 A N 124.973 - 134 V HN 7.989 - 134 V C 181.371 - 134 V CA 66.214 - 134 V CB 31.675 - 134 V N 120.335 - 135 A HN 8.553 - 135 A C 179.656 - 135 A CA 54.896 - 135 A CB 17.807 - 135 A N 126.354 - 136 S HN 7.708 - 136 S C 174.122 - 136 S CA 59.051 - 136 S CB 63.706 - 136 S N 112.982 - 137 G HN 7.668 - 137 G C 174.668 - 137 G CA 44.850 - 137 G N 106.914 - 138 V HN 7.927 - 138 V C 177.102 - 138 V CA 62.614 - 138 V CB 32.978 - 138 V N 123.228 - 139 V HN 8.066 - 139 V C 174.924 - 139 V CA 62.736 - 139 V CB 32.559 - 139 V N 127.304 - 140 V HN 8.192 - 140 V C 174.318 - 140 V CA 62.746 - 140 V CB 31.824 - 140 V N 129.342 - 141 V HN 8.676 - 141 V C 173.609 - 141 V CA 61.101 - 141 V CB 34.702 - 141 V N 131.376 - 142 A HN 9.471 - 142 A CA 50.176 - 142 A CB 24.145 - 142 A N 128.406 - 146 N C 177.849 - 146 N CA 50.911 - 146 N CB 38.375 - 147 E HN 7.642 - 147 E C 177.277 - 147 E CA 55.716 - 147 E CB 30.281 - 147 E N 117.148 - 148 G HN 7.663 - 148 G C 172.259 - 148 G CA 45.949 - 148 G N 107.635 - 151 G HN 8.848 - 151 G CA 47.073 - 151 G N 115.291 - 154 S C 177.651 - 154 S CA 57.430 - 154 S CB 63.373 - 155 T HN 9.610 - 155 T C 176.606 - 155 T CA 59.923 - 155 T CB 69.343 - 155 T N 119.445 - 156 V HN 7.458 - 156 V C 176.129 - 156 V CA 63.666 - 156 V CB 31.579 - 156 V N 128.063 - 157 G HN 8.641 - 157 G C 172.151 - 157 G CA 45.995 - 157 G N 105.076 - 158 Y HN 7.394 - 158 Y CA 61.986 - 158 Y CB 34.054 - 158 Y N 119.736 - 163 P C 178.528 - 163 P CA 64.633 - 163 P CB 31.523 - 164 S HN 7.893 - 164 S C 173.018 - 164 S CA 58.901 - 164 S CB 62.763 - 164 S N 111.991 - 165 V HN 7.580 - 165 V C 174.748 - 165 V CA 61.687 - 165 V CB 33.810 - 165 V N 124.300 - 166 I HN 7.751 - 166 I C 173.786 - 166 I CA 61.545 - 166 I CB 38.562 - 166 I N 125.389 - 167 A HN 11.194 - 167 A C 178.909 - 167 A CA 50.798 - 167 A CB 19.075 - 167 A N 132.420 - 168 V HN 8.558 - 168 V C 176.971 - 168 V CA 61.460 - 168 V CB 33.908 - 168 V N 123.107 - 169 G HN 9.089 - 169 G C 171.964 - 169 G CA 44.076 - 169 G N 118.341 - 170 A HN 7.983 - 170 A C 176.896 - 170 A CA 49.813 - 170 A CB 24.269 - 170 A N 118.601 - 171 V HN 7.791 - 171 V C 175.793 - 171 V CA 58.158 - 171 V CB 35.769 - 171 V N 112.656 - 172 D HN 8.185 - 172 D C 178.915 - 172 D CA 51.976 - 172 D CB 42.090 - 172 D N 120.533 - 173 S HN 8.180 - 173 S C 175.604 - 173 S CA 60.691 - 173 S CB 63.040 - 173 S N 113.344 - 174 S HN 8.412 - 174 S C 174.183 - 174 S CA 57.825 - 174 S CB 64.213 - 174 S N 119.404 - 175 N HN 7.997 - 175 N C 173.526 - 175 N CA 55.122 - 175 N CB 36.024 - 175 N N 113.939 - 176 Q HN 7.999 - 176 Q C 176.853 - 176 Q CA 54.572 - 176 Q CB 29.469 - 176 Q N 117.820 - 177 R HN 8.180 - 177 R C 176.400 - 177 R CA 56.649 - 177 R CB 29.516 - 177 R N 123.946 - 178 A HN 8.062 - 178 A CA 50.927 - 178 A CB 18.788 - 178 A N 131.697 - 179 S C 175.287 - 179 S CA 61.371 - 179 S CB 62.564 - 180 F HN 6.035 - 180 F C 176.685 - 180 F CA 55.544 - 180 F CB 39.191 - 180 F N 112.097 - 181 S HN 7.150 - 181 S C 175.460 - 181 S CA 60.364 - 181 S CB 63.613 - 181 S N 119.360 - 182 S HN 8.571 - 182 S C 171.423 - 182 S CA 62.476 - 182 S CB 65.378 - 182 S N 127.706 - 183 V HN 7.401 - 183 V C 173.632 - 183 V CA 58.814 - 183 V CB 33.715 - 183 V N 110.923 - 184 G HN 7.760 - 184 G CA 43.632 - 184 G N 107.683 - 185 P C 177.613 - 185 P CA 63.986 - 185 P CB 31.734 - 186 E HN 8.477 - 186 E C 174.298 - 186 E CA 57.153 - 186 E CB 28.291 - 186 E N 116.275 - 187 L HN 6.774 - 187 L C 175.680 - 187 L CA 55.361 - 187 L CB 44.110 - 187 L N 118.081 - 188 D HN 7.950 - 188 D C 176.589 - 188 D CA 58.046 - 188 D CB 44.690 - 188 D N 123.960 - 189 V HN 7.873 - 189 V C 172.753 - 189 V CA 58.669 - 189 V CB 37.877 - 189 V N 108.740 - 190 M HN 8.399 - 190 M C 175.481 - 190 M CA 51.535 - 190 M CB 36.293 - 190 M N 114.323 - 191 A HN 8.477 - 191 A CA 50.019 - 191 A CB 20.869 - 191 A N 119.398 - 194 V C 175.186 - 194 V CA 61.992 - 194 V CB 34.076 - 195 S HN 9.591 - 195 S C 173.260 - 195 S CA 58.898 - 195 S CB 61.165 - 195 S N 125.981 - 196 I HN 8.460 - 196 I C 176.758 - 196 I CA 57.448 - 196 I CB 36.272 - 196 I N 120.958 - 197 V HN 8.827 - 197 V C 175.459 - 197 V CA 63.136 - 197 V CB 31.434 - 197 V N 129.303 - 198 S HN 8.172 - 198 S C 173.356 - 198 S CA 53.983 - 198 S CB 60.888 - 198 S N 121.327 - 199 T HN 8.133 - 199 T C 173.787 - 199 T CA 60.662 - 199 T CB 70.183 - 199 T N 112.297 - 200 L HN 7.820 - 200 L CA 50.850 - 200 L CB 44.889 - 200 L N 119.254 - 201 P C 176.506 - 201 P CA 63.471 - 201 P CB 32.422 - 202 G HN 8.174 - 202 G C 176.345 - 202 G CA 46.329 - 202 G N 110.438 - 203 N HN 8.358 - 203 N C 174.065 - 203 N CA 53.125 - 203 N CB 35.940 - 203 N N 116.357 - 204 K HN 6.834 - 204 K C 176.067 - 204 K CA 54.858 - 204 K CB 37.472 - 204 K N 116.890 - 205 Y HN 8.315 - 205 Y C 176.321 - 205 Y CA 57.525 - 205 Y CB 43.449 - 205 Y N 120.242 - 206 G HN 8.960 - 206 G C 173.113 - 206 G CA 45.976 - 206 G N 106.269 - 207 A HN 8.829 - 207 A C 180.855 - 207 A CA 50.932 - 207 A CB 20.308 - 207 A N 125.340 - 208 K HN 8.209 - 208 K C 175.545 - 208 K CA 56.160 - 208 K CB 39.575 - 208 K N 120.958 - 209 S HN 8.321 - 209 S C 173.176 - 209 S CA 56.496 - 209 S CB 66.322 - 209 S N 115.330 - 210 G HN 8.930 - 210 G CA 46.025 - 210 G N 111.393 - 216 P C 179.560 - 216 P CA 65.442 - 216 P CB 32.532 - 217 H HN 7.601 - 217 H C 177.478 - 217 H CA 62.532 - 217 H CB 28.155 - 217 H N 117.610 - 218 V HN 7.356 - 218 V C 177.516 - 218 V CA 65.305 - 218 V CB 30.314 - 218 V N 119.749 - 219 A HN 8.347 - 219 A C 179.596 - 219 A CA 55.640 - 219 A CB 18.188 - 219 A N 123.574 - 220 G HN 8.558 - 220 G C 175.466 - 220 G CA 46.861 - 220 G N 103.035 - 221 A HN 7.925 - 221 A C 179.058 - 221 A CA 55.514 - 221 A CB 19.161 - 221 A N 125.667 - 222 A HN 8.361 - 222 A C 178.362 - 222 A CA 55.277 - 222 A CB 17.706 - 222 A N 119.475 - 223 A HN 7.482 - 223 A C 179.538 - 223 A CA 55.000 - 223 A CB 16.649 - 223 A N 118.594 - 224 L HN 8.099 - 224 L C 180.722 - 224 L CA 62.279 - 224 L CB 42.811 - 224 L N 117.921 - 225 I HN 8.114 - 225 I C 177.942 - 225 I CA 66.486 - 225 I CB 37.922 - 225 I N 120.082 - 226 L HN 8.093 - 226 L C 177.884 - 226 L CA 57.029 - 226 L CB 42.598 - 226 L N 120.051 - 227 S HN 7.691 - 227 S C 174.975 - 227 S CA 60.415 - 227 S CB 64.041 - 227 S N 113.226 - 228 K HN 6.976 - 228 K C 175.187 - 228 K CA 57.784 - 228 K CB 33.643 - 228 K N 123.876 - 229 H HN 7.969 - 229 H CA 51.362 - 229 H CB 26.743 - 229 H N 116.910 - 230 P C 177.706 - 230 P CA 64.963 - 230 P CB 31.707 - 232 W HN 7.949 - 232 W C 176.510 - 232 W CA 56.553 - 232 W CB 29.576 - 232 W N 124.564 - 233 T HN 8.340 - 233 T C 176.029 - 233 T CA 59.957 - 233 T CB 72.159 - 233 T N 110.747 - 234 N HN 9.138 - 234 N C 177.916 - 234 N CA 56.455 - 234 N CB 35.289 - 234 N N 120.152 - 235 T HN 7.785 - 235 T C 176.980 - 235 T CA 65.707 - 235 T CB 68.365 - 235 T N 117.641 - 236 Q HN 7.488 - 236 Q C 179.051 - 236 Q CA 59.025 - 236 Q CB 28.871 - 236 Q N 124.339 - 237 V HN 8.561 - 237 V C 175.245 - 237 V CA 67.557 - 237 V CB 31.689 - 237 V N 121.430 - 238 R HN 8.422 - 238 R C 177.665 - 238 R CA 61.003 - 238 R CB 29.487 - 238 R N 118.974 - 239 S HN 8.292 - 239 S C 176.740 - 239 S CA 61.834 - 239 S CB 62.753 - 239 S N 113.576 - 240 S HN 8.048 - 240 S C 177.699 - 240 S CA 62.801 - 240 S CB 63.181 - 240 S N 117.072 - 241 L HN 7.806 - 241 L C 179.347 - 241 L CA 57.562 - 241 L CB 43.178 - 241 L N 121.513 - 242 E HN 8.217 - 242 E C 177.754 - 242 E CA 59.940 - 242 E CB 30.214 - 242 E N 116.000 - 243 N HN 8.249 - 243 N C 176.997 - 243 N CA 54.313 - 243 N CB 39.145 - 243 N N 113.218 - 244 T HN 7.064 - 244 T C 174.077 - 244 T CA 61.253 - 244 T CB 69.064 - 244 T N 107.415 - 245 T HN 6.752 - 245 T C 176.792 - 245 T CA 61.095 - 245 T CB 70.211 - 245 T N 110.650 - 246 T HN 9.002 - 246 T C 174.318 - 246 T CA 62.125 - 246 T CB 70.080 - 246 T N 118.920 - 247 K HN 8.653 - 247 K C 176.767 - 247 K CA 58.196 - 247 K CB 32.051 - 247 K N 131.222 - 248 L HN 7.590 - 248 L C 175.699 - 248 L CA 53.573 - 248 L CB 44.044 - 248 L N 124.217 - 249 G HN 6.038 - 249 G CA 44.505 - 249 G N 105.095 - 252 F C 173.283 - 252 F CA 61.956 - 252 F CB 39.806 - 253 Y HN 7.090 - 253 Y C 176.221 - 253 Y CA 58.704 - 253 Y CB 41.525 - 253 Y N 109.531 - 254 Y HN 7.877 - 254 Y C 175.620 - 254 Y CA 58.396 - 254 Y CB 41.999 - 254 Y N 114.316 - 255 G HN 8.259 - 255 G C 175.659 - 255 G CA 46.461 - 255 G N 110.662 - 256 K HN 8.944 - 256 K C 177.599 - 256 K CA 57.358 - 256 K CB 32.368 - 256 K N 124.139 - 257 G HN 8.244 - 257 G C 172.392 - 257 G CA 43.700 - 257 G N 108.204 - 258 L HN 8.249 - 258 L C 177.109 - 258 L CA 54.098 - 258 L CB 45.318 - 258 L N 122.132 - 259 I HN 7.096 - 259 I C 174.024 - 259 I CA 62.748 - 259 I CB 39.704 - 259 I N 117.866 - 260 N HN 9.260 - 260 N C 175.968 - 260 N CA 51.399 - 260 N CB 39.410 - 260 N N 120.778 - 261 V HN 8.795 - 261 V C 175.556 - 261 V CA 65.165 - 261 V CB 32.413 - 261 V N 121.031 - 262 E HN 7.246 - 262 E C 178.858 - 262 E CA 59.864 - 262 E CB 29.297 - 262 E N 121.709 - 263 A HN 7.254 - 263 A C 180.908 - 263 A CA 53.884 - 263 A CB 18.931 - 263 A N 121.498 - 264 A HN 8.250 - 264 A C 179.006 - 264 A CA 54.740 - 264 A CB 19.549 - 264 A N 121.036 - 265 A HN 7.740 - 265 A C 177.339 - 265 A CA 52.104 - 265 A CB 19.982 - 265 A N 115.310 - -S2 -7 0.887780505076 G -8 0.899161799131 V -9 0.915282561818 S -10 0.911560628688 Q -11 0.907619938414 I -12 0.906228896252 K -13 0.912192556604 A -14 0.907280428149 P -15 0.911944417794 A -16 0.911288342164 L -17 0.912257456338 H -18 0.862282437328 S -19 0.810192903876 Q -20 0.765663195244 G -21 0.75458003518 Y -22 0.750028985853 T -23 0.740053027072 G -24 0.728757962193 S -26 0.738218785292 V -27 0.775110910448 K -28 0.827598854443 V -29 0.842593357235 A -30 0.859695605049 V -31 0.873544666137 I -32 0.895379437402 D -33 0.895096742626 S -34 0.886129893666 G -35 0.857221603563 I -36 0.785501323424 D -37 0.773408454613 S -38 0.780860236007 S -39 0.851421049766 H -40 0.869792646863 P -42 0.878775731321 L -44 0.809672774023 V -45 0.800116756417 A -46 0.830706124179 G -47 0.866845659809 G -48 0.877641864664 A -49 0.869690085076 S -50 0.855487904759 F -57 0.883989599786 P -58 0.892659558605 F -59 0.887349460032 Q -60 0.865860088139 D -61 0.839894502176 N -66 0.875077555407 T -68 0.895390393842 V -69 0.90084467776 A -70 0.911080696349 G -71 0.916064421977 T -72 0.910095923598 V -73 0.89159626028 L -74 0.874417805604 A -75 0.861575057534 V -76 0.843366563102 A -77 0.822163396048 P -78 0.794325899264 S -79 0.778527651407 A -80 0.775461160996 S -81 0.798960442529 L -82 0.824322351798 Y -83 0.837168463277 A -84 0.841742430097 V -85 0.859706797725 K -86 0.88924294391 V -87 0.899917606112 L -88 0.87885812217 G -99 0.923942935062 I -100 0.91400303669 N -101 0.910546543428 G -102 0.919816572214 I -103 0.928080892493 E -104 0.929751522799 W -105 0.9183829667 A -106 0.905884426935 I -107 0.880089316993 A -108 0.86604069795 N -109 0.868842570524 N -110 0.89197136136 M -111 0.915206620317 D -112 0.911411453795 V -113 0.894764455116 I -114 0.865592146984 N -115 0.854547949626 M -127 0.900801161397 K -128 0.905917196332 A -129 0.912344703345 A -130 0.91705803713 V -131 0.922357084713 D -132 0.921918015711 K -133 0.918451439865 A -134 0.903368264848 V -135 0.852748144194 A -136 0.775371399078 S -137 0.718056117232 G -138 0.692438632446 V -139 0.729203661592 V -140 0.789565983639 V -141 0.869070686548 V -142 0.90904996805 A -146 0.868149293082 N -147 0.833703829766 E -148 0.820738060056 G -151 0.863788908854 G -154 0.88546565792 S -155 0.869340466923 T -156 0.866032662406 V -157 0.883871397205 G -158 0.918199448107 Y -163 0.781338754552 P -164 0.783808761782 S -165 0.811086034335 V -166 0.824792493638 I -167 0.854253351527 A -168 0.861345806909 V -169 0.88575402052 G -170 0.899598497476 A -171 0.907080103502 V -172 0.87651594603 D -173 0.843418636059 S -174 0.815726482109 S -175 0.81141250885 N -176 0.784339301766 Q -177 0.788363829728 R -178 0.812206945815 A -179 0.869637967381 S -180 0.901712411643 F -181 0.9115286257 S -182 0.916516083915 S -183 0.896229773163 V -184 0.836619773531 G -185 0.798725051325 P -186 0.811907762145 E -187 0.872682524557 L -188 0.928436278571 D -189 0.932042852844 V -190 0.891921423127 M -191 0.834414582051 A -194 0.841553711343 V -195 0.850965349996 S -196 0.865889870832 I -197 0.856873475891 V -198 0.866670963025 S -199 0.828114489781 T -200 0.821469860652 L -201 0.783153922976 P -202 0.806590631061 G -203 0.80935611056 N -204 0.839642792601 K -205 0.835914851368 Y -206 0.846684756372 G -207 0.859244654406 A -208 0.865305070951 K -209 0.858450713119 S -210 0.838389519136 G -216 0.910970327978 P -217 0.924802613078 H -218 0.905624375895 V -219 0.881904240521 A -220 0.855196647451 G -221 0.857320463342 A -222 0.876676750651 A -223 0.905626522472 A -224 0.917121238975 L -225 0.89190601636 I -226 0.844853245001 L -227 0.818838944085 S -228 0.810873061624 K -229 0.811167745036 H -230 0.770413699647 P -232 0.777618234503 W -233 0.846413448003 T -234 0.901904823252 N -235 0.91727052423 T -236 0.916920205892 Q -237 0.910846054346 V -238 0.911128934183 R -239 0.908121720226 S -240 0.90744441994 S -241 0.890596698405 L -242 0.875497679358 E -243 0.852727398241 N -244 0.832946890285 T -245 0.805431447872 T -246 0.791684424708 T -247 0.810842777665 K -248 0.854411484897 L -249 0.899311274867 G -252 0.908944453061 F -253 0.873349471703 Y -254 0.827495775883 Y -255 0.801915380019 G -256 0.790973654577 K -257 0.809096435674 G -258 0.816430265546 L -259 0.83313046576 I -260 0.848466962841 N -261 0.874500107478 V -262 0.895476750696 E -263 0.881871689736 A -264 0.842139444634 A -265 0.815687362519 A - -pH -7.20 diff --git a/train_model/shifts/15253.tab b/train_model/shifts/15253.tab deleted file mode 100644 index 9456b9f..0000000 --- a/train_model/shifts/15253.tab +++ /dev/null @@ -1,1079 +0,0 @@ -REMARK 19 G HN 8.800 44.303 26.328 -REMARK 19 G HA2 3.650 44.303 26.328 -REMARK 19 G HA3 4.150 44.303 26.328 -REMARK 19 G C 173.910 44.303 26.328 -REMARK 19 G CA 45.180 44.303 26.328 -REMARK 19 G N 105.130 44.303 26.328 -REMARK 20 E HN 7.740 42.360 26.328 -REMARK 20 E C 175.620 42.360 26.328 -REMARK 20 E CA 53.730 42.360 26.328 -REMARK 20 E CB 31.800 42.360 26.328 -REMARK 20 E CG 35.750 42.360 26.328 -REMARK 20 E N 119.420 42.360 26.328 -REMARK 25 S HN 8.080 42.767 26.328 -REMARK 25 S HA 4.150 42.767 26.328 -REMARK 25 S C 173.250 42.767 26.328 -REMARK 25 S CA 59.610 42.767 26.328 -REMARK 25 S CB 63.870 42.767 26.328 -REMARK 25 S N 115.350 42.767 26.328 -REMARK 72 S HA 4.530 43.593 26.328 -REMARK 72 S C 174.520 43.593 26.328 -REMARK 72 S CA 59.840 43.593 26.328 -REMARK 72 S CB 63.530 43.593 26.328 -REMARK 74 D HA 4.490 45.913 26.328 -REMARK 74 D C 176.950 45.913 26.328 -REMARK 74 D CA 49.750 45.913 26.328 -REMARK 74 D CB 40.960 45.913 26.328 -REMARK 75 T HN 7.090 43.923 26.328 -REMARK 75 T HA 4.460 43.923 26.328 -REMARK 75 T C 172.610 43.923 26.328 -REMARK 75 T CA 61.510 43.923 26.328 -REMARK 75 T CB 68.970 43.923 26.328 -REMARK 75 T N 105.730 43.923 26.328 -REMARK 76 A HN 7.080 42.483 26.328 -REMARK 76 A HA 5.360 42.483 26.328 -REMARK 76 A C 176.010 42.483 26.328 -REMARK 76 A CA 50.440 42.483 26.328 -REMARK 76 A CB 20.900 42.483 26.328 -REMARK 76 A N 123.910 42.483 26.328 -REMARK 91 S HN 8.220 42.397 26.328 -REMARK 91 S HA 4.380 42.397 26.328 -REMARK 91 S C 174.980 42.397 26.328 -REMARK 91 S CA 61.150 42.397 26.328 -REMARK 91 S CB 63.030 42.397 26.328 -REMARK 91 S N 118.250 42.397 26.328 -REMARK 93 D HN 8.230 49.760 26.328 -REMARK 93 D HA 4.390 49.760 26.328 -REMARK 93 D C 174.960 49.760 26.328 -REMARK 93 D CA 55.110 49.760 26.328 -REMARK 93 D CB 39.040 49.760 26.328 -REMARK 93 D N 117.580 49.760 26.328 -REMARK 94 A HN 7.360 50.357 26.328 -REMARK 94 A HA 4.530 50.357 26.328 -REMARK 94 A C 177.570 50.357 26.328 -REMARK 94 A CA 52.130 50.357 26.328 -REMARK 94 A CB 20.540 50.357 26.328 -REMARK 94 A N 119.570 50.357 26.328 -REMARK 95 E HN 8.930 48.530 26.328 -REMARK 95 E HA 4.450 48.530 26.328 -REMARK 95 E C 176.700 48.530 26.328 -REMARK 95 E CA 56.940 48.530 26.328 -REMARK 95 E CB 30.680 48.530 26.328 -REMARK 95 E CG 36.430 48.530 26.328 -REMARK 95 E N 119.520 48.530 26.328 -REMARK 158 S HN 8.340 46.907 26.328 -REMARK 158 S HA 4.330 46.907 26.328 -REMARK 158 S C 174.590 46.907 26.328 -REMARK 158 S CA 58.470 46.907 26.328 -REMARK 158 S CB 64.110 46.907 26.328 -REMARK 158 S N 121.030 46.907 26.328 - -DATA SEQUENCE MELVSVAALA ENRVIGRDGE LPWPSIPADK KQYRSRVADD PVVLGRTTFE -DATA SEQUENCE SMRDDLPGSA QIVMSRSERS FSVDTAHRAA SVEEAVDIAA SLDAETAYVI -DATA SEQUENCE GGAAIYALFQ PHLDRMVLSR VPGEYEGDTY YPEWDAAEWE LDAETDHEGF -DATA SEQUENCE TLQEWVRSAS SR - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M HA 4.120 - 1 M C 172.640 - 1 M CA 54.750 - 1 M CB 32.570 - 1 M CG 30.420 - 2 E HN 8.200 - 2 E HA 4.880 - 2 E C 174.190 - 2 E CA 54.820 - 2 E CB 31.730 - 2 E CG 36.470 - 2 E N 126.190 - 3 L HN 9.670 - 3 L HA 5.120 - 3 L C 176.600 - 3 L CA 53.570 - 3 L CB 44.180 - 3 L CG 25.120 - 3 L N 125.460 - 4 V HN 8.460 - 4 V HA 5.300 - 4 V C 176.510 - 4 V CA 59.960 - 4 V CB 35.590 - 4 V N 125.600 - 5 S HN 8.590 - 5 S HA 4.580 - 5 S C 173.010 - 5 S CA 56.890 - 5 S CB 65.480 - 5 S N 122.230 - 6 V HN 8.460 - 6 V HA 4.010 - 6 V C 172.790 - 6 V CA 60.250 - 6 V N 120.060 - 7 A HN 8.180 - 7 A C 175.530 - 7 A N 127.070 - 8 A HN 8.110 - 8 A C 174.960 - 8 A N 123.470 - 9 L HN 8.730 - 9 L C 177.450 - 9 L N 119.280 - 10 A HN 8.870 - 10 A N 113.490 - 11 E C 179.350 - 12 N HN 8.200 - 12 N HA 4.970 - 12 N C 174.390 - 12 N CA 55.530 - 12 N CB 33.230 - 12 N N 119.270 - 13 R HN 8.190 - 13 R C 174.290 - 13 R CA 58.630 - 13 R CB 27.340 - 13 R CG 22.350 - 13 R N 108.720 - 14 V HN 6.910 - 14 V CA 63.890 - 14 V CB 33.180 - 14 V N 119.470 - 16 G HA2 3.920 - 16 G HA3 3.920 - 16 G C 171.740 - 16 G CA 47.710 - 17 R HN 8.680 - 17 R CA 55.280 - 17 R CB 31.160 - 17 R N 121.500 - 18 D C 175.910 - 18 D CA 53.650 - 18 D CB 40.300 - 21 L HN 8.330 - 21 L CA 52.360 - 21 L CB 41.010 - 21 L N 123.710 - 22 P HA 4.550 - 22 P CA 65.390 - 22 P CB 32.190 - 22 P CG 28.620 - 23 W HN 8.320 - 23 W HA 4.600 - 23 W CA 58.250 - 23 W N 122.950 - 24 P HA 4.400 - 24 P C 176.330 - 24 P CA 62.610 - 24 P CB 31.580 - 24 P CG 25.510 - 26 I HN 8.800 - 26 I N 126.230 - 27 P HA 4.540 - 27 P C 179.940 - 27 P CA 65.980 - 27 P CB 31.660 - 27 P CG 25.870 - 28 A HN 8.810 - 28 A HA 4.280 - 28 A C 180.500 - 28 A CA 55.010 - 28 A CB 19.380 - 28 A N 117.720 - 29 D HN 7.460 - 29 D HA 4.250 - 29 D C 177.110 - 29 D CA 59.090 - 29 D CB 41.130 - 29 D N 118.760 - 30 K HN 7.480 - 30 K HA 4.190 - 30 K C 178.290 - 30 K CA 59.140 - 30 K CB 31.480 - 30 K CG 25.950 - 30 K N 119.140 - 31 K HN 7.960 - 31 K HA 4.010 - 31 K C 179.460 - 31 K CA 59.160 - 31 K CB 32.410 - 31 K CG 25.010 - 31 K N 115.840 - 32 Q HN 7.570 - 32 Q HA 4.270 - 32 Q C 178.110 - 32 Q CA 58.160 - 32 Q CB 25.510 - 32 Q CG 35.950 - 32 Q N 118.100 - 33 Y HN 8.280 - 33 Y HA 4.590 - 33 Y C 177.400 - 33 Y CA 60.270 - 33 Y CB 41.790 - 33 Y N 123.910 - 34 R HN 7.900 - 34 R C 179.270 - 34 R CA 52.350 - 34 R CB 28.850 - 34 R N 115.970 - 35 S HN 7.650 - 35 S HA 4.190 - 35 S C 176.590 - 35 S CA 60.910 - 35 S CB 63.250 - 35 S N 111.790 - 36 R HN 7.920 - 36 R C 177.740 - 36 R CA 58.470 - 36 R CB 30.050 - 36 R CG 26.730 - 36 R N 121.310 - 37 V HN 6.690 - 37 V HA 4.370 - 37 V C 175.710 - 37 V CA 60.680 - 37 V CB 34.040 - 37 V N 107.710 - 38 A HN 6.630 - 38 A HA 3.980 - 38 A C 178.130 - 38 A CA 55.310 - 38 A CB 19.950 - 38 A N 118.800 - 39 D HN 8.550 - 39 D HA 4.920 - 39 D C 174.750 - 39 D CA 53.780 - 39 D CB 42.780 - 39 D N 113.260 - 40 D HN 7.690 - 40 D CA 53.880 - 40 D CB 45.170 - 40 D N 121.970 - 41 P HA 4.870 - 41 P C 175.540 - 41 P CA 62.650 - 41 P CB 31.720 - 41 P CG 25.750 - 42 V HN 8.340 - 42 V HA 5.460 - 42 V C 174.040 - 42 V CA 57.950 - 42 V CB 34.460 - 42 V N 114.300 - 43 V HN 9.450 - 43 V HA 5.060 - 43 V C 174.400 - 43 V CA 60.350 - 43 V CB 32.880 - 43 V N 124.920 - 44 L HN 8.720 - 44 L HA 4.580 - 44 L C 175.520 - 44 L CA 53.420 - 44 L CB 44.000 - 44 L CG 27.380 - 44 L N 125.090 - 45 G HN 8.700 - 45 G HA2 4.500 - 45 G HA3 4.500 - 45 G C 174.620 - 45 G CA 44.850 - 45 G N 107.090 - 46 R HN 8.460 - 46 R C 177.980 - 46 R CA 60.450 - 46 R CB 30.130 - 46 R CG 24.840 - 46 R N 120.160 - 47 T HN 8.570 - 47 T C 177.110 - 47 T CA 66.770 - 47 T CB 67.930 - 47 T N 115.330 - 48 T HN 7.930 - 48 T HA 4.320 - 48 T C 175.740 - 48 T CA 67.310 - 48 T CB 67.960 - 48 T N 122.220 - 49 F HN 8.540 - 49 F HA 5.150 - 49 F C 176.190 - 49 F CA 62.300 - 49 F CB 39.080 - 49 F N 122.690 - 50 E HN 8.470 - 50 E HA 3.720 - 50 E C 179.780 - 50 E CA 59.150 - 50 E CB 28.980 - 50 E CG 36.760 - 50 E N 116.210 - 51 S HN 7.880 - 51 S HA 4.380 - 51 S C 175.310 - 51 S CA 60.860 - 51 S CB 63.650 - 51 S N 114.170 - 52 M HN 7.500 - 52 M C 176.250 - 52 M CA 55.670 - 52 M CB 33.460 - 52 M CG 32.810 - 52 M N 118.770 - 53 R HN 6.850 - 53 R C 176.290 - 53 R CA 58.940 - 53 R CB 29.970 - 53 R CG 27.100 - 53 R N 118.960 - 54 D HN 8.310 - 54 D HA 4.500 - 54 D C 175.720 - 54 D CA 54.930 - 54 D CB 40.550 - 54 D N 116.730 - 55 D HN 8.010 - 55 D HA 4.610 - 55 D C 174.760 - 55 D CA 53.360 - 55 D CB 40.060 - 55 D N 120.920 - 56 L HN 8.440 - 56 L HA 4.230 - 56 L CA 53.610 - 56 L CB 42.040 - 56 L N 125.460 - 57 P HA 4.410 - 57 P C 175.870 - 57 P CA 61.880 - 57 P CB 33.090 - 57 P CG 27.620 - 58 G HN 7.340 - 58 G HA2 4.380 - 58 G HA3 4.760 - 58 G C 174.720 - 58 G CA 45.110 - 58 G N 102.570 - 59 S HN 8.280 - 59 S HA 4.840 - 59 S C 174.980 - 59 S CA 58.680 - 59 S CB 63.660 - 59 S N 113.260 - 60 A HN 7.640 - 60 A HA 4.750 - 60 A C 175.400 - 60 A CA 51.170 - 60 A CB 22.550 - 60 A N 122.480 - 61 Q HN 8.680 - 61 Q HA 5.120 - 61 Q C 172.990 - 61 Q CA 55.610 - 61 Q CB 28.480 - 61 Q CG 34.080 - 61 Q N 118.490 - 62 I HN 9.770 - 62 I HA 4.490 - 62 I C 173.330 - 62 I CA 60.930 - 62 I CB 37.200 - 62 I N 127.740 - 63 V HN 8.800 - 63 V HA 4.430 - 63 V C 176.430 - 63 V CA 60.570 - 63 V CB 31.500 - 63 V N 126.150 - 64 M HN 8.720 - 64 M HA 5.350 - 64 M C 176.050 - 64 M CA 52.230 - 64 M CB 28.280 - 64 M CG 31.270 - 64 M N 126.150 - 65 S HN 8.570 - 65 S CA 57.430 - 65 S CB 64.240 - 65 S N 118.800 - 68 E HA 4.020 - 68 E C 175.660 - 68 E CA 56.800 - 68 E CB 29.440 - 68 E CG 36.320 - 69 R HN 7.550 - 69 R HA 4.360 - 69 R C 176.700 - 69 R CA 55.450 - 69 R CB 31.590 - 69 R CG 27.490 - 69 R N 121.300 - 70 S HN 8.050 - 70 S HA 4.430 - 70 S C 173.450 - 70 S CA 57.680 - 70 S CB 64.650 - 70 S N 114.340 - 71 F HN 8.470 - 71 F HA 5.230 - 71 F CA 57.400 - 71 F CB 41.170 - 71 F N 121.170 - 73 V HN 7.240 - 73 V HA 4.100 - 73 V CA 61.370 - 73 V CB 33.520 - 73 V N 119.280 - 77 H HN 8.910 - 77 H HA 4.790 - 77 H C 174.870 - 77 H CA 54.600 - 77 H CB 34.230 - 77 H N 120.270 - 78 R HN 8.940 - 78 R HA 5.110 - 78 R C 174.660 - 78 R CA 55.990 - 78 R CB 31.270 - 78 R CG 28.130 - 78 R N 124.580 - 79 A HN 8.880 - 79 A HA 4.750 - 79 A C 175.650 - 79 A CA 50.500 - 79 A CB 22.860 - 79 A N 126.500 - 80 A HN 9.020 - 80 A HA 4.610 - 80 A C 176.850 - 80 A CA 51.520 - 80 A CB 20.540 - 80 A N 120.570 - 81 S HN 7.440 - 81 S HA 4.290 - 81 S C 174.090 - 81 S CA 55.850 - 81 S CB 66.870 - 81 S N 109.300 - 82 V HN 8.800 - 82 V HA 3.280 - 82 V C 176.950 - 82 V CA 66.510 - 82 V CB 31.240 - 82 V N 123.460 - 83 E HN 8.450 - 83 E HA 3.800 - 83 E C 178.870 - 83 E CA 59.800 - 83 E CB 28.780 - 83 E CG 36.600 - 83 E N 117.250 - 84 E HN 7.860 - 84 E HA 4.230 - 84 E C 178.130 - 84 E CA 59.030 - 84 E CB 30.040 - 84 E CG 37.130 - 84 E N 118.560 - 85 A HN 8.100 - 85 A HA 3.960 - 85 A C 179.010 - 85 A CA 55.600 - 85 A CB 18.330 - 85 A N 121.270 - 86 V HN 8.260 - 86 V HA 3.430 - 86 V C 177.610 - 86 V CA 66.780 - 86 V CB 31.150 - 86 V N 116.270 - 87 D HN 7.950 - 87 D HA 4.480 - 87 D C 180.150 - 87 D CA 57.430 - 87 D CB 40.600 - 87 D N 120.440 - 88 I HN 8.590 - 88 I HA 3.600 - 88 I C 179.270 - 88 I CA 65.010 - 88 I CB 37.660 - 88 I N 121.660 - 89 A HN 8.260 - 89 A HA 3.700 - 89 A C 179.000 - 89 A CA 55.960 - 89 A CB 16.530 - 89 A N 122.890 - 90 A HN 8.640 - 90 A HA 4.270 - 90 A C 182.250 - 90 A CA 54.900 - 90 A CB 17.740 - 90 A N 119.560 - 92 L HN 7.370 - 92 L HA 4.230 - 92 L C 176.540 - 92 L CA 54.440 - 92 L CB 40.370 - 92 L CG 25.950 - 92 L N 122.260 - 96 T HN 7.510 - 96 T HA 5.170 - 96 T C 171.760 - 96 T CA 61.520 - 96 T CB 72.460 - 96 T N 118.000 - 97 A HN 8.230 - 97 A HA 4.890 - 97 A C 175.180 - 97 A CA 50.140 - 97 A CB 19.950 - 97 A N 123.180 - 98 Y HN 8.370 - 98 Y HA 5.050 - 98 Y C 175.180 - 98 Y CA 56.770 - 98 Y CB 40.820 - 98 Y N 119.990 - 99 V HN 9.650 - 99 V HA 3.730 - 99 V C 177.260 - 99 V CA 61.750 - 99 V CB 32.400 - 99 V N 125.360 - 100 I HN 8.510 - 100 I HA 4.150 - 100 I C 174.540 - 100 I CA 61.660 - 100 I CB 38.240 - 100 I N 117.150 - 101 G HN 5.910 - 101 G HA2 4.240 - 101 G HA3 4.240 - 101 G C 174.800 - 101 G CA 41.980 - 101 G N 104.310 - 102 G HN 7.790 - 102 G HA2 4.030 - 102 G HA3 4.030 - 102 G C 173.840 - 102 G CA 45.870 - 102 G N 108.450 - 103 A HN 8.980 - 103 A HA 3.890 - 103 A C 178.430 - 103 A CA 56.320 - 103 A CB 18.450 - 103 A N 125.070 - 104 A HN 8.600 - 104 A HA 4.430 - 104 A C 180.110 - 104 A CA 54.400 - 104 A CB 18.640 - 104 A N 117.500 - 105 I HN 7.370 - 105 I HA 4.210 - 105 I C 179.000 - 105 I CA 61.610 - 105 I CB 34.910 - 105 I N 119.800 - 106 Y HN 8.630 - 106 Y HA 4.430 - 106 Y C 179.340 - 106 Y CA 60.600 - 106 Y CB 37.540 - 106 Y N 119.280 - 107 A HN 8.180 - 107 A HA 4.260 - 107 A C 179.440 - 107 A CA 55.380 - 107 A CB 17.910 - 107 A N 119.170 - 108 L HN 7.700 - 108 L HA 4.130 - 108 L C 178.220 - 108 L CA 57.300 - 108 L CB 42.820 - 108 L CG 25.510 - 108 L N 118.650 - 109 F HN 7.990 - 109 F HA 5.180 - 109 F C 176.990 - 109 F CA 61.240 - 109 F CB 40.870 - 109 F N 111.230 - 110 Q HN 8.100 - 110 Q HA 4.150 - 110 Q CA 60.390 - 110 Q CB 24.590 - 110 Q CG 30.330 - 110 Q N 121.960 - 111 P HA 4.210 - 111 P C 176.700 - 111 P CA 65.260 - 111 P CB 31.130 - 111 P CG 26.600 - 112 H HN 8.260 - 112 H HA 4.640 - 112 H C 175.560 - 112 H CA 55.320 - 112 H CB 31.890 - 112 H N 114.840 - 113 L HN 7.390 - 113 L C 177.150 - 113 L CA 55.800 - 113 L CB 43.900 - 113 L CG 26.050 - 113 L N 116.350 - 114 D HN 9.630 - 114 D HA 4.930 - 114 D C 176.380 - 114 D CA 56.370 - 114 D CB 44.480 - 114 D N 117.640 - 115 R HN 8.130 - 115 R HA 4.800 - 115 R C 174.100 - 115 R CA 55.310 - 115 R CB 36.510 - 115 R CG 28.880 - 115 R N 116.500 - 116 M HN 8.670 - 116 M HA 5.080 - 116 M C 174.670 - 116 M CA 55.260 - 116 M CB 36.980 - 116 M CG 30.560 - 116 M N 118.660 - 117 V HN 9.270 - 117 V HA 4.820 - 117 V C 175.090 - 117 V CA 62.330 - 117 V CB 30.980 - 117 V N 126.020 - 118 L HN 9.090 - 118 L HA 4.610 - 118 L C 176.450 - 118 L CA 52.150 - 118 L CB 44.120 - 118 L CG 25.690 - 118 L N 125.110 - 119 S HN 9.480 - 119 S C 172.740 - 119 S CA 57.430 - 119 S CB 61.770 - 119 S N 122.150 - 120 R HN 9.740 - 120 R C 175.670 - 120 R CA 52.280 - 120 R CG 26.300 - 120 R N 124.070 - 121 V HN 8.600 - 121 V HA 4.930 - 121 V CA 59.790 - 121 V CB 35.020 - 121 V N 131.640 - 122 P HA 4.530 - 122 P C 177.020 - 122 P CA 63.040 - 122 P CB 31.890 - 122 P CG 25.670 - 123 G HN 8.620 - 123 G HA2 3.690 - 123 G HA3 4.280 - 123 G C 172.090 - 123 G CA 43.980 - 123 G N 109.110 - 124 E HN 7.800 - 124 E HA 4.500 - 124 E CA 55.230 - 124 E CB 30.740 - 124 E CG 36.570 - 124 E N 117.550 - 125 Y HA 3.690 - 125 Y C 175.050 - 125 Y CA 61.090 - 125 Y CB 42.640 - 126 E HN 8.720 - 126 E HA 4.880 - 126 E C 176.140 - 126 E CA 56.060 - 126 E CB 30.060 - 126 E CG 36.470 - 126 E N 122.470 - 127 G HN 8.140 - 127 G HA2 4.040 - 127 G HA3 4.040 - 127 G C 171.650 - 127 G CA 45.570 - 127 G N 108.360 - 128 D HN 8.550 - 128 D HA 3.990 - 128 D C 175.740 - 128 D CA 53.470 - 128 D CB 42.730 - 128 D N 115.580 - 129 T HN 7.540 - 129 T HA 5.090 - 129 T C 173.530 - 129 T CA 60.570 - 129 T CB 71.590 - 129 T N 113.090 - 130 Y HN 8.700 - 130 Y HA 4.790 - 130 Y C 174.870 - 130 Y CA 57.250 - 130 Y CB 42.040 - 130 Y N 122.460 - 131 Y HN 8.910 - 131 Y HA 4.600 - 131 Y CA 57.360 - 131 Y CB 40.290 - 131 Y N 124.840 - 132 P HA 4.900 - 132 P C 174.120 - 132 P CA 62.980 - 132 P CB 31.840 - 132 P CG 29.040 - 133 E HN 7.870 - 133 E HA 3.760 - 133 E C 175.610 - 133 E CA 56.770 - 133 E CB 30.040 - 133 E CG 36.440 - 133 E N 118.590 - 134 W HN 7.140 - 134 W HA 4.130 - 134 W C 174.330 - 134 W CA 55.620 - 134 W CB 30.480 - 134 W N 121.540 - 135 D HN 8.960 - 135 D HA 4.510 - 135 D C 177.610 - 135 D CA 53.560 - 135 D CB 41.910 - 135 D N 122.520 - 136 A HN 8.800 - 136 A HA 4.360 - 136 A C 178.540 - 136 A CA 54.880 - 136 A CB 18.860 - 136 A N 130.250 - 137 A HN 8.600 - 137 A HA 4.420 - 137 A C 179.460 - 137 A CA 53.800 - 137 A CB 19.130 - 137 A N 117.500 - 138 E HN 7.920 - 138 E HA 4.490 - 138 E C 175.280 - 138 E CA 56.000 - 138 E CB 31.680 - 138 E CG 36.370 - 138 E N 114.700 - 139 W HN 7.430 - 139 W HA 5.170 - 139 W C 174.580 - 139 W CA 56.690 - 139 W CB 34.580 - 139 W N 119.000 - 140 E HN 9.640 - 140 E HA 5.070 - 140 E C 174.940 - 140 E CA 54.210 - 140 E CB 32.940 - 140 E CG 35.990 - 140 E N 119.930 - 141 L HN 8.630 - 141 L HA 4.800 - 141 L C 175.310 - 141 L CA 54.280 - 141 L CB 39.920 - 141 L CG 25.690 - 141 L N 127.960 - 142 D HN 9.130 - 142 D HA 4.030 - 142 D C 175.890 - 142 D CA 55.600 - 142 D CB 44.560 - 142 D N 131.590 - 143 A HN 7.530 - 143 A HA 4.490 - 143 A C 174.840 - 143 A CA 52.210 - 143 A CB 22.390 - 143 A N 116.830 - 144 E HN 8.260 - 144 E HA 5.300 - 144 E C 175.150 - 144 E CA 55.380 - 144 E CB 33.290 - 144 E CG 38.100 - 144 E N 120.700 - 145 T HN 8.870 - 145 T HA 5.140 - 145 T C 173.330 - 145 T CA 61.070 - 145 T CB 71.610 - 145 T N 119.800 - 146 D HN 8.770 - 146 D HA 4.770 - 146 D C 174.480 - 146 D CA 55.200 - 146 D CB 41.370 - 146 D N 126.350 - 147 H HN 7.950 - 147 H HA 4.590 - 147 H C 177.520 - 147 H CA 54.820 - 147 H CB 32.830 - 147 H N 123.120 - 148 E HN 8.590 - 148 E HA 4.240 - 148 E C 176.160 - 148 E CA 57.920 - 148 E CB 28.020 - 148 E CG 36.240 - 148 E N 122.900 - 149 G HN 8.550 - 149 G HA2 3.880 - 149 G HA3 4.330 - 149 G C 172.970 - 149 G CA 45.180 - 149 G N 114.320 - 150 F HN 7.160 - 150 F HA 5.050 - 150 F C 172.460 - 150 F CA 56.540 - 150 F CB 38.860 - 150 F N 111.180 - 151 T HN 8.360 - 151 T HA 4.730 - 151 T C 172.880 - 151 T CA 61.780 - 151 T CB 71.410 - 151 T N 116.020 - 152 L HN 9.320 - 152 L HA 5.080 - 152 L C 175.770 - 152 L CA 54.110 - 152 L CB 43.900 - 152 L CG 21.920 - 152 L N 130.530 - 153 Q HN 9.780 - 153 Q HA 5.080 - 153 Q C 174.240 - 153 Q CA 54.250 - 153 Q CB 31.660 - 153 Q CG 34.050 - 153 Q N 126.660 - 154 E HN 8.690 - 154 E HA 5.270 - 154 E C 174.670 - 154 E CA 55.230 - 154 E CB 31.030 - 154 E CG 36.950 - 154 E N 121.610 - 155 W HN 9.640 - 155 W HA 5.390 - 155 W C 176.720 - 155 W CA 55.830 - 155 W CB 32.500 - 155 W N 126.040 - 156 V HN 9.880 - 156 V HA 5.290 - 156 V C 174.600 - 156 V CA 59.970 - 156 V CB 35.840 - 156 V N 117.850 - 157 R HN 7.820 - 157 R HA 5.150 - 157 R C 177.130 - 157 R CA 56.050 - 157 R CB 29.340 - 157 R CG 27.000 - 157 R N 126.680 - 159 A HN 8.390 - 159 A HA 4.400 - 159 A C 179.020 - 159 A CA 52.940 - 159 A CB 19.370 - 159 A N 126.270 - 160 S HN 8.200 - 160 S HA 4.430 - 160 S C 176.520 - 160 S CA 57.460 - 160 S CB 64.010 - 160 S N 114.470 - 161 S HN 8.230 - 161 S HA 4.540 - 161 S C 173.790 - 161 S CA 56.280 - 161 S CB 64.780 - 161 S N 118.080 - 162 R HN 7.900 - 162 R HA 4.600 - 162 R CA 57.710 - 162 R CB 31.000 - 162 R CG 25.020 - 162 R N 127.760 - -S2 -1 0.873909329046 M -2 0.880485887453 E -3 0.883851592014 L -4 0.881927813395 V -5 0.856713538181 S -6 0.842712803371 V -7 0.821468245354 A -8 0.837532174925 A -9 0.854358125441 NONE -10 0.884270448222 A -11 0.890209838846 E -12 0.878492804343 N -13 0.864736041747 R -14 0.841240533232 V -16 0.776458175575 G -17 0.688986080275 R -18 0.622670500832 D -21 0.694352419405 L -22 0.718590759787 P -23 0.739268829775 W -24 0.755995728914 P -26 0.835312710644 I -27 0.87562363962 P -28 0.889203476196 A -29 0.900582766413 D -30 0.889665588356 K -31 0.878237069192 K -32 0.868529692153 Q -33 0.868798393865 Y -34 0.876037804633 R -35 0.8728533681 S -36 0.872807660734 R -37 0.863985533905 V -38 0.860346586747 A -39 0.843723122475 D -40 0.860033033357 D -41 0.881507776062 P -42 0.916141782815 V -43 0.900658533551 V -44 0.875559380759 L -45 0.860415287207 G -46 0.871777753891 R -47 0.890466627898 T -48 0.901963900101 T -49 0.893736971733 F -50 0.870556682574 E -51 0.812229939995 S -52 0.780785910717 M -53 0.759773335735 R -54 0.745555351237 D -55 0.721390576383 D -56 0.730649798045 L -57 0.760520192365 P -58 0.804429655662 G -59 0.821256400371 S -60 0.854036472822 A -61 0.866727538064 Q -62 0.874999729824 I -63 0.864625733722 V -64 0.862341540731 M -65 0.832513779489 S -68 0.696418157235 E -69 0.68097679484 R -70 0.692705464325 S -71 0.725631485905 F -73 0.724043516028 V -77 0.761606635423 H -78 0.809249467361 R -79 0.835421913695 A -80 0.850076815203 A -81 0.870405068071 S -82 0.891546983263 V -83 0.901694475306 E -84 0.896379901446 E -85 0.89827648556 A -86 0.906471988358 V -87 0.918167855625 D -88 0.915949139718 I -89 0.904361321192 A -90 0.878086546312 A -92 0.811881732641 L -96 0.888428120174 T -97 0.876199861067 A -98 0.843404611017 Y -99 0.836661059472 V -100 0.822511724371 I -101 0.834254223085 G -102 0.817520878562 G -103 0.830478338233 A -104 0.836873096581 A -105 0.857518315267 I -106 0.859012143149 Y -107 0.863253159319 A -108 0.870072538215 L -109 0.87822600822 F -110 0.854280051354 Q -111 0.777517445486 P -112 0.754482288816 H -113 0.769658031252 L -114 0.842739000954 D -115 0.868402778347 R -116 0.867467994185 M -117 0.864081606292 V -118 0.867675287107 L -119 0.877857944977 S -120 0.872496098395 R -121 0.850127744367 V -122 0.806812161671 P -123 0.800626043668 G -124 0.801079725095 E -125 0.810441586645 Y -126 0.774443756112 E -127 0.768731497084 G -128 0.781839617116 D -129 0.805116122972 T -130 0.802858854484 Y -131 0.789733975718 Y -132 0.804669975848 P -133 0.814221033049 E -134 0.836953638898 W -135 0.834529608356 D -136 0.828078543616 A -137 0.815945049728 A -138 0.823242232283 E -139 0.853069871482 W -140 0.884880805314 E -141 0.901951995222 L -142 0.904203574715 D -143 0.894344435526 A -144 0.878008383654 E -145 0.86312178644 T -146 0.833624950171 D -147 0.806046365198 H -148 0.797094718245 E -149 0.809907896305 G -150 0.84753882847 F -151 0.86900001126 T -152 0.891689869119 L -153 0.892966680523 Q -154 0.899398033131 E -155 0.901186319514 W -156 0.898689633061 V -157 0.835757200812 R -159 0.672205332371 A -160 0.61796829656 S -161 0.588404948262 S -162 0.56585767127 R - -pH -8.25 diff --git a/train_model/shifts/15264.tab b/train_model/shifts/15264.tab deleted file mode 100644 index d17ba5f..0000000 --- a/train_model/shifts/15264.tab +++ /dev/null @@ -1,978 +0,0 @@ -REMARK 165 E HN 8.280 50.080 31.161 -REMARK 165 E CA 59.520 50.080 31.161 -REMARK 165 E CB 30.040 50.080 31.161 -REMARK 165 E N 123.345 50.080 31.161 -REMARK 166 R HN 7.880 53.693 31.161 -REMARK 166 R CA 55.780 53.693 31.161 -REMARK 166 R CB 30.560 53.693 31.161 -REMARK 166 R N 114.595 53.693 31.161 -REMARK 167 N HN 7.620 53.150 31.161 -REMARK 167 N CA 53.970 53.150 31.161 -REMARK 167 N CB 37.150 53.150 31.161 -REMARK 167 N N 117.475 53.150 31.161 -REMARK 169 M HN 8.850 57.190 31.161 -REMARK 169 M CA 55.000 57.190 31.161 -REMARK 169 M CB 32.880 57.190 31.161 -REMARK 169 M N 128.995 57.190 31.161 -REMARK 196 D HN 8.080 51.037 31.161 -REMARK 196 D CA 54.220 51.037 31.161 -REMARK 196 D CB 41.290 51.037 31.161 -REMARK 196 D N 122.095 51.037 31.161 -REMARK 197 T HN 7.970 64.483 31.161 -REMARK 197 T CA 62.370 64.483 31.161 -REMARK 197 T CB 69.610 64.483 31.161 -REMARK 197 T N 114.475 64.483 31.161 -REMARK 198 G HN 8.420 73.087 31.161 -REMARK 198 G CA 45.560 73.087 31.161 -REMARK 198 G N 111.635 73.087 31.161 -REMARK 199 A HN 7.950 74.823 31.161 -REMARK 199 A CA 52.670 74.823 31.161 -REMARK 199 A CB 19.430 74.823 31.161 -REMARK 199 A N 124.055 74.823 31.161 -REMARK 200 E HN 8.330 79.080 31.161 -REMARK 200 E CA 56.550 79.080 31.161 -REMARK 200 E CB 30.300 79.080 31.161 -REMARK 200 E N 119.895 79.080 31.161 -REMARK 201 K HN 8.190 69.493 31.161 -REMARK 201 K CA 56.030 69.493 31.161 -REMARK 201 K CB 32.750 69.493 31.161 -REMARK 201 K N 123.525 69.493 31.161 -REMARK 202 R HN 7.900 60.337 31.161 -REMARK 202 R CA 57.320 60.337 31.161 -REMARK 202 R CB 31.590 60.337 31.161 -REMARK 202 R N 128.655 60.337 31.161 - -DATA SEQUENCE MLDTNMKTQL RAYLEKLTKP VELIATLDDS AKSAEIKELL AEIAELSDKV -DATA SEQUENCE TFKEDNTLPV RKPSFLITNP GSQQGPRFAG SPLGHEFTSL VLALLWTGGH -DATA SEQUENCE PSKEAQSLLE QIRDIDGDFE FETYYSLSCH NCPDVVQALN LMAVLNPRIK -DATA SEQUENCE HTAIDGGTFQ NEITERNVMG VPAVFVNGKE FGQGRMTLTE IVAKVDTGAE -DATA SEQUENCE KR - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M CA 55.780 - 1 M CB 32.500 - 2 L HN 9.780 - 2 L CA 54.610 - 2 L CB 43.230 - 2 L N 124.785 - 3 D HN 7.790 - 3 D CA 52.670 - 3 D CB 41.420 - 3 D N 123.455 - 4 T HN 8.310 - 4 T CA 66.640 - 4 T CB 68.710 - 4 T N 115.415 - 5 N HN 8.260 - 5 N CA 56.420 - 5 N CB 37.930 - 5 N N 121.815 - 6 M HN 8.470 - 6 M CA 58.880 - 6 M CB 33.660 - 6 M N 121.285 - 7 K HN 8.340 - 7 K CA 61.080 - 7 K CB 32.500 - 7 K N 119.065 - 8 T HN 8.120 - 8 T CA 66.640 - 8 T CB 68.970 - 8 T N 116.225 - 9 Q HN 7.910 - 9 Q CA 58.620 - 9 Q CB 29.000 - 9 Q N 121.425 - 10 L HN 8.640 - 10 L CA 58.360 - 10 L CB 42.200 - 10 L N 119.425 - 11 R HN 8.520 - 11 R CA 60.430 - 11 R CB 30.300 - 11 R N 119.005 - 12 A HN 7.140 - 12 A CA 54.630 - 12 A CB 17.850 - 12 A N 119.005 - 13 Y HN 8.110 - 13 Y CA 60.570 - 13 Y CB 38.060 - 13 Y N 117.795 - 14 L HN 8.530 - 14 L CA 56.680 - 14 L CB 40.000 - 14 L N 115.605 - 15 E HN 7.530 - 15 E CA 58.620 - 15 E CB 29.910 - 15 E N 120.385 - 16 K HN 7.530 - 16 K CA 55.950 - 16 K CB 32.400 - 16 K N 115.125 - 17 L HN 7.170 - 17 L CA 56.550 - 17 L CB 41.400 - 17 L N 118.225 - 18 T HN 8.550 - 18 T CA 61.950 - 18 T CB 69.750 - 18 T N 112.695 - 19 K HN 7.980 - 19 K CA 53.000 - 19 K CB 34.130 - 19 K N 124.025 - 20 P CA 62.370 - 20 P CB 32.630 - 21 V HN 8.830 - 21 V CA 60.950 - 21 V CB 36.250 - 21 V N 120.445 - 22 E HN 9.330 - 22 E CA 54.350 - 22 E CB 33.660 - 22 E N 128.405 - 23 L HN 8.730 - 23 L CA 52.150 - 23 L CB 42.580 - 23 L N 124.035 - 24 I HN 8.900 - 24 I CA 60.040 - 24 I CB 38.830 - 24 I N 121.885 - 25 A HN 9.600 - 25 A CA 50.730 - 25 A CB 22.410 - 25 A N 134.165 - 26 T HN 9.350 - 26 T CA 63.270 - 26 T CB 71.030 - 26 T N 121.645 - 27 L HN 9.140 - 27 L CA 53.580 - 27 L CB 45.170 - 27 L N 126.855 - 28 D HN 7.870 - 28 D CA 51.640 - 28 D CB 41.810 - 28 D N 119.985 - 29 D HN 8.030 - 29 D CA 53.670 - 29 D CB 40.000 - 29 D N 116.175 - 30 S HN 8.130 - 30 S CA 58.670 - 30 S CB 65.710 - 30 S N 117.405 - 31 A HN 8.930 - 31 A CA 54.960 - 31 A CB 17.860 - 31 A N 125.555 - 32 K HN 8.170 - 32 K CA 57.970 - 32 K CB 30.950 - 32 K N 117.975 - 33 S HN 7.720 - 33 S CA 64.050 - 33 S CB 63.280 - 33 S N 116.915 - 34 A HN 7.740 - 34 A CA 55.000 - 34 A CB 17.760 - 34 A N 125.175 - 35 E HN 7.810 - 35 E CA 59.260 - 35 E CB 30.170 - 35 E N 119.115 - 36 I HN 7.600 - 36 I CA 62.500 - 36 I CB 35.990 - 36 I N 120.355 - 37 K HN 8.550 - 37 K CA 60.560 - 37 K CB 32.370 - 37 K N 121.665 - 38 E HN 7.550 - 38 E CA 59.140 - 38 E CB 29.910 - 38 E N 116.975 - 39 L HN 7.670 - 39 L CA 57.590 - 39 L CB 41.810 - 39 L N 119.845 - 40 L HN 8.130 - 40 L CA 57.320 - 40 L CB 40.000 - 40 L N 117.395 - 41 A HN 7.510 - 41 A CA 55.130 - 41 A CB 17.630 - 41 A N 120.095 - 42 E HN 7.660 - 42 E CA 59.260 - 42 E CB 30.040 - 42 E N 119.335 - 43 I HN 7.920 - 43 I CA 66.120 - 43 I CB 37.670 - 43 I N 119.185 - 44 A HN 7.900 - 44 A CA 54.480 - 44 A CB 18.280 - 44 A N 119.485 - 45 E HN 7.290 - 45 E CA 57.580 - 45 E CB 30.170 - 45 E N 114.215 - 46 L HN 7.580 - 46 L CA 55.260 - 46 L CB 42.710 - 46 L N 116.135 - 47 S HN 7.140 - 47 S CA 56.810 - 47 S CB 65.340 - 47 S N 110.325 - 48 D HN 8.850 - 48 D CA 55.260 - 48 D CB 40.000 - 48 D N 127.995 - 49 K HN 8.470 - 49 K CA 56.290 - 49 K CB 34.180 - 49 K N 118.945 - 50 V HN 7.140 - 50 V CA 60.690 - 50 V CB 34.050 - 50 V N 118.825 - 51 T HN 8.310 - 51 T CA 60.300 - 51 T CB 71.940 - 51 T N 118.465 - 52 F HN 8.770 - 52 F CA 54.610 - 52 F CB 41.290 - 52 F N 124.775 - 53 K HN 8.970 - 53 K CA 54.220 - 53 K CB 36.770 - 53 K N 128.765 - 54 E HN 8.290 - 54 E CA 54.610 - 54 E CB 32.630 - 54 E N 120.385 - 55 D HN 9.030 - 55 D CA 53.830 - 55 D CB 40.650 - 55 D N 122.185 - 56 N HN 9.250 - 56 N CA 54.740 - 56 N CB 37.670 - 56 N N 124.035 - 57 T HN 8.430 - 57 T CA 61.980 - 57 T CB 69.740 - 57 T N 110.385 - 58 L HN 6.400 - 58 L CA 53.320 - 58 L CB 41.550 - 58 L N 122.785 - 59 P CA 62.390 - 59 P CB 27.610 - 60 V HN 7.750 - 60 V CA 58.450 - 60 V CB 35.500 - 60 V N 115.155 - 61 R HN 7.750 - 61 R CA 56.770 - 61 R CB 32.150 - 61 R N 118.925 - 62 K HN 8.330 - 62 K CA 60.240 - 62 K CB 35.260 - 62 K N 118.365 - 63 P CA 62.110 - 63 P CB 34.950 - 64 S HN 8.790 - 64 S CA 58.620 - 64 S CB 65.730 - 64 S N 110.785 - 65 F HN 8.760 - 65 F CA 56.550 - 65 F CB 42.070 - 65 F N 112.285 - 66 L HN 8.570 - 66 L CA 52.800 - 66 L CB 46.590 - 66 L N 125.495 - 67 I HN 8.000 - 67 I CA 61.080 - 67 I CB 38.960 - 67 I N 126.145 - 68 T HN 8.620 - 68 T CA 59.440 - 68 T CB 70.180 - 68 T N 120.385 - 69 N HN 8.890 - 69 N CA 55.510 - 69 N CB 40.900 - 69 N N 120.025 - 70 P CA 63.830 - 70 P CB 31.310 - 71 G HN 8.770 - 71 G CA 45.560 - 71 G N 114.315 - 72 S HN 8.070 - 72 S CA 55.510 - 72 S CB 64.820 - 72 S N 115.965 - 73 Q HN 8.380 - 73 Q CA 54.870 - 73 Q CB 29.400 - 73 Q N 120.325 - 74 Q HN 8.400 - 74 Q CA 55.130 - 74 Q CB 29.650 - 74 Q N 122.805 - 75 G HN 8.630 - 75 G CA 44.750 - 75 G N 115.955 - 76 P CA 62.370 - 76 P CB 33.270 - 77 R HN 8.010 - 77 R CA 53.060 - 77 R CB 33.790 - 77 R N 120.165 - 78 F HN 7.960 - 78 F CA 56.420 - 78 F CB 42.330 - 78 F N 121.865 - 79 A HN 9.700 - 79 A CA 50.340 - 79 A CB 21.250 - 79 A N 128.425 - 80 G HN 8.180 - 80 G CA 44.270 - 80 G N 111.105 - 81 S HN 8.780 - 81 S CA 56.160 - 81 S CB 63.530 - 81 S N 114.635 - 82 P CA 62.240 - 82 P CB 29.780 - 83 L HN 6.700 - 83 L CA 52.410 - 83 L CB 39.740 - 83 L N 114.675 - 84 G HN 8.310 - 84 G CA 47.110 - 84 G N 108.645 - 85 H HN 8.830 - 85 H CA 58.100 - 85 H CB 29.530 - 85 H N 124.895 - 86 E HN 8.280 - 86 E CA 54.740 - 86 E CB 26.940 - 86 E N 113.535 - 87 F HN 7.360 - 87 F CA 61.720 - 87 F CB 38.710 - 87 F N 124.575 - 88 T HN 8.100 - 88 T CA 65.860 - 88 T CB 68.190 - 88 T N 112.785 - 89 S HN 6.940 - 89 S CA 60.170 - 89 S CB 62.370 - 89 S N 115.405 - 90 L HN 8.210 - 90 L CA 58.620 - 90 L CB 40.000 - 90 L N 127.075 - 91 V HN 7.820 - 91 V CA 67.290 - 91 V CB 30.940 - 91 V N 118.685 - 92 L HN 7.810 - 92 L CA 57.320 - 92 L CB 40.260 - 92 L N 116.835 - 93 A HN 7.200 - 93 A CA 55.650 - 93 A CB 18.660 - 93 A N 117.275 - 94 L HN 7.830 - 94 L CA 59.270 - 94 L CB 41.940 - 94 L N 120.135 - 95 L HN 7.980 - 95 L CA 58.100 - 95 L CB 40.770 - 95 L N 118.685 - 96 W HN 9.130 - 96 W CA 57.330 - 96 W CB 29.260 - 96 W N 119.785 - 97 T HN 7.970 - 97 T CA 68.450 - 97 T CB 67.540 - 97 T N 119.365 - 98 G HN 8.130 - 98 G CA 46.020 - 98 G N 109.865 - 99 G HN 7.380 - 99 G CA 45.170 - 99 G N 106.505 - 100 H HN 8.780 - 100 H CA 54.610 - 100 H CB 32.240 - 100 H N 126.195 - 101 P CA 62.890 - 101 P CB 32.370 - 102 S HN 8.420 - 102 S CA 58.230 - 102 S CB 64.180 - 102 S N 116.665 - 103 K HN 8.520 - 103 K CA 55.780 - 103 K CB 31.980 - 103 K N 121.765 - 104 E HN 7.450 - 104 E CA 55.390 - 104 E CB 29.390 - 104 E N 119.575 - 105 A HN 8.770 - 105 A CA 52.030 - 105 A CB 18.790 - 105 A N 122.735 - 106 Q HN 8.630 - 106 Q CA 59.010 - 106 Q CB 28.100 - 106 Q N 123.385 - 107 S HN 8.480 - 107 S CA 60.560 - 107 S CB 61.720 - 107 S N 111.985 - 108 L HN 6.900 - 108 L CA 56.810 - 108 L CB 42.070 - 108 L N 125.565 - 109 L HN 7.690 - 109 L CA 58.230 - 109 L CB 40.260 - 109 L N 118.895 - 110 E HN 8.230 - 110 E CA 59.270 - 110 E CB 29.130 - 110 E N 118.285 - 111 Q HN 7.490 - 111 Q CA 59.010 - 111 Q CB 28.100 - 111 Q N 119.245 - 112 I HN 8.060 - 112 I CA 65.090 - 112 I CB 37.800 - 112 I N 118.365 - 113 R HN 7.950 - 113 R CA 59.780 - 113 R CB 30.300 - 113 R N 120.585 - 114 D HN 7.440 - 114 D CA 54.350 - 114 D CB 41.030 - 114 D N 116.025 - 115 I HN 7.060 - 115 I CA 64.570 - 115 I CB 38.320 - 115 I N 122.575 - 116 D HN 8.690 - 116 D CA 52.540 - 116 D CB 41.420 - 116 D N 130.375 - 117 G HN 7.090 - 117 G CA 44.650 - 117 G N 108.805 - 118 D HN 7.150 - 118 D CA 53.700 - 118 D CB 42.460 - 118 D N 116.095 - 119 F HN 8.070 - 119 F CA 57.070 - 119 F CB 43.360 - 119 F N 121.085 - 120 E HN 8.430 - 120 E CA 54.740 - 120 E CB 29.520 - 120 E N 124.115 - 121 F HN 9.320 - 121 F CA 57.850 - 121 F CB 42.840 - 121 F N 127.115 - 122 E HN 9.430 - 122 E CA 55.000 - 122 E CB 34.570 - 122 E N 125.005 - 123 T HN 8.390 - 123 T CA 61.800 - 123 T CB 69.210 - 123 T N 120.985 - 124 Y HN 9.500 - 124 Y CA 58.490 - 124 Y CB 40.510 - 124 Y N 126.065 - 125 Y HN 8.910 - 125 Y CA 54.480 - 125 Y CB 43.490 - 125 Y N 116.765 - 126 S HN 7.350 - 126 S CA 55.130 - 126 S CB 65.990 - 126 S N 113.015 - 127 L HN 9.920 - 127 L CA 59.530 - 127 L CB 42.450 - 127 L N 131.425 - 128 S HN 7.930 - 128 S CA 58.360 - 128 S CB 63.790 - 128 S N 110.095 - 129 C HN 7.130 - 129 C CA 60.690 - 129 C CB 32.240 - 129 C N 124.915 - 130 H HN 7.540 - 130 H CA 59.160 - 130 H CB 30.040 - 130 H N 117.055 - 131 N HN 7.660 - 131 N CA 57.840 - 131 N CB 41.550 - 131 N N 119.855 - 132 C HN 8.140 - 132 C CA 58.620 - 132 C CB 39.740 - 132 C N 117.265 - 133 P CA 67.160 - 133 P CB 30.300 - 134 D HN 7.880 - 134 D CA 57.850 - 134 D CB 40.900 - 134 D N 114.535 - 135 V HN 7.040 - 135 V CA 66.380 - 135 V CB 32.630 - 135 V N 119.845 - 136 V HN 7.880 - 136 V CA 66.640 - 136 V CB 32.630 - 136 V N 118.965 - 137 Q HN 8.700 - 137 Q CA 58.750 - 137 Q CB 28.360 - 137 Q N 116.095 - 138 A HN 7.320 - 138 A CA 55.000 - 138 A CB 19.050 - 138 A N 121.965 - 139 L HN 7.210 - 139 L CA 57.070 - 139 L CB 37.410 - 139 L N 116.865 - 140 N HN 8.340 - 140 N CA 55.390 - 140 N CB 37.280 - 140 N N 117.875 - 141 L HN 8.150 - 141 L CA 57.970 - 141 L CB 40.000 - 141 L N 121.765 - 142 M HN 7.350 - 142 M CA 60.560 - 142 M CB 33.660 - 142 M N 116.375 - 143 A HN 7.380 - 143 A CA 53.580 - 143 A CB 18.410 - 143 A N 118.485 - 144 V HN 7.940 - 144 V CA 65.600 - 144 V CB 31.800 - 144 V N 118.765 - 145 L HN 7.620 - 145 L CA 56.180 - 145 L CB 44.100 - 145 L N 117.395 - 146 N HN 7.930 - 146 N CA 49.240 - 146 N CB 41.120 - 146 N N 118.635 - 147 P CA 63.790 - 147 P CB 31.800 - 148 R HN 8.420 - 148 R CA 57.070 - 148 R CB 30.300 - 148 R N 118.675 - 149 I HN 8.100 - 149 I CA 60.040 - 149 I CB 37.150 - 149 I N 122.255 - 150 K HN 8.920 - 150 K CA 54.220 - 150 K CB 34.690 - 150 K N 126.065 - 151 H HN 8.880 - 151 H CA 55.260 - 151 H CB 33.020 - 151 H N 120.145 - 152 T HN 7.800 - 152 T CA 60.820 - 152 T CB 69.610 - 152 T N 127.415 - 153 A HN 8.480 - 153 A CA 49.700 - 153 A CB 19.300 - 153 A N 131.895 - 154 I HN 9.650 - 154 I CA 60.950 - 154 I CB 40.260 - 154 I N 126.465 - 155 D HN 8.450 - 155 D CA 52.670 - 155 D CB 41.940 - 155 D N 126.305 - 156 G HN 9.360 - 156 G CA 46.980 - 156 G N 120.215 - 157 G HN 8.490 - 157 G CA 46.080 - 157 G N 106.335 - 158 T HN 7.270 - 158 T CA 64.830 - 158 T CB 69.100 - 158 T N 117.215 - 159 F HN 7.680 - 159 F CA 57.070 - 159 F CB 37.150 - 159 F N 122.985 - 160 Q HN 7.470 - 160 Q CA 59.140 - 160 Q CB 28.750 - 160 Q N 120.715 - 161 N HN 8.820 - 161 N CA 56.420 - 161 N CB 36.760 - 161 N N 116.895 - 162 E HN 7.450 - 162 E CA 59.400 - 162 E CB 29.780 - 162 E N 119.945 - 163 I HN 6.890 - 163 I CA 62.110 - 163 I CB 35.730 - 163 I N 118.275 - 164 T HN 7.440 - 164 T CA 65.600 - 164 T CB 68.440 - 164 T N 113.545 - 168 V HN 8.080 - 168 V CA 63.790 - 168 V CB 31.330 - 168 V N 119.175 - 170 G HN 7.550 - 170 G CA 44.780 - 170 G N 109.045 - 171 V HN 8.110 - 171 V CA 57.840 - 171 V CB 33.150 - 171 V N 110.385 - 172 P CA 62.240 - 172 P CB 34.310 - 173 A HN 8.070 - 173 A CA 51.890 - 173 A CB 22.670 - 173 A N 125.985 - 174 V HN 8.870 - 174 V CA 61.080 - 174 V CB 34.690 - 174 V N 122.825 - 175 F HN 10.250 - 175 F CA 56.810 - 175 F CB 42.710 - 175 F N 131.565 - 176 V HN 9.900 - 176 V CA 58.880 - 176 V CB 34.960 - 176 V N 120.955 - 177 N HN 9.200 - 177 N CA 53.970 - 177 N CB 36.890 - 177 N N 128.675 - 178 G HN 9.050 - 178 G CA 45.560 - 178 G N 102.815 - 179 K HN 8.280 - 179 K CA 54.350 - 179 K CB 35.470 - 179 K N 121.685 - 180 E HN 9.240 - 180 E CA 60.170 - 180 E CB 29.610 - 180 E N 123.675 - 181 F HN 8.930 - 181 F CA 58.360 - 181 F CB 41.810 - 181 F N 125.935 - 182 G HN 7.720 - 182 G CA 45.690 - 182 G N 104.935 - 183 Q HN 8.310 - 183 Q CA 54.610 - 183 Q CB 31.980 - 183 Q N 119.885 - 184 G HN 8.240 - 184 G CA 44.140 - 184 G N 109.885 - 185 R HN 8.200 - 185 R CA 58.230 - 185 R CB 30.300 - 185 R N 117.275 - 186 M HN 6.850 - 186 M CA 50.090 - 186 M CB 38.070 - 186 M N 123.145 - 187 T HN 8.209 - 187 T CA 59.270 - 187 T CB 71.550 - 187 T N 110.985 - 188 L HN 8.980 - 188 L CA 58.620 - 188 L CB 41.420 - 188 L N 121.715 - 189 T HN 8.020 - 189 T CA 66.900 - 189 T CB 68.580 - 189 T N 111.385 - 190 E HN 7.400 - 190 E CA 58.880 - 190 E CB 30.300 - 190 E N 122.465 - 191 I HN 8.200 - 191 I CA 66.380 - 191 I CB 38.570 - 191 I N 121.215 - 192 V HN 8.270 - 192 V CA 66.890 - 192 V CB 31.720 - 192 V N 118.685 - 193 A HN 7.590 - 193 A CA 54.350 - 193 A CB 18.270 - 193 A N 119.675 - 194 K HN 7.480 - 194 K CA 58.230 - 194 K CB 33.660 - 194 K N 116.745 - 195 V HN 7.690 - 195 V CA 63.540 - 195 V CB 31.980 - 195 V N 116.975 - -S2 -1 0.775593652012 M -2 0.806666902267 L -3 0.851017286719 D -4 0.890885838443 T -5 0.899025801642 N -6 0.907050781555 M -7 0.912465005322 K -8 0.913464800349 T -9 0.905491202445 Q -10 0.901897747558 L -11 0.900323495922 R -12 0.896252757257 A -13 0.881499591998 Y -14 0.86677131387 L -15 0.855547970885 E -16 0.823958948418 K -17 0.794827562155 L -18 0.743296690635 T -19 0.761892736933 K -20 0.794482432902 P -21 0.871731281645 V -22 0.887161041853 E -23 0.890569879773 L -24 0.883049117913 I -25 0.891250534056 A -26 0.89335370338 T -27 0.888058366175 L -28 0.848757274267 D -29 0.814005234617 D -30 0.795640907315 S -31 0.829381652047 A -32 0.870122572681 K -33 0.90859171279 S -34 0.896943058525 A -35 0.890625054973 E -36 0.885526136315 I -37 0.896822092852 K -38 0.898042257603 E -39 0.896000034861 L -40 0.892806113068 L -41 0.900003583214 A -42 0.904584764238 E -43 0.906742431301 I -44 0.879554291661 A -45 0.860655921586 E -46 0.849435129617 L -47 0.857009765022 S -48 0.857629067755 D -49 0.842269394543 K -50 0.85129263014 V -51 0.867504773106 T -52 0.896721385111 F -53 0.891634380225 K -54 0.866886979923 E -55 0.81393676123 D -56 0.774518587739 N -57 0.768457784767 T -58 0.817508503504 L -59 0.873451426476 P -60 0.916392029573 V -61 0.913863387287 R -62 0.909593117305 K -63 0.882814140938 P -64 0.875420122118 S -65 0.866821335107 F -66 0.868751281973 L -67 0.863192367017 I -68 0.861862945846 T -69 0.854086686704 N -70 0.82475117302 P -71 0.804595968329 G -72 0.790637835446 S -73 0.775852005387 Q -74 0.762141757478 Q -75 0.784604193604 G -76 0.830360274439 P -77 0.880765293966 R -78 0.879152847951 F -79 0.863038232331 A -80 0.83274116965 G -81 0.842503963974 S -82 0.868347906575 P -83 0.90385394623 L -84 0.895436802769 G -85 0.894594722354 H -86 0.896123446288 E -87 0.911400178891 F -88 0.913080553644 T -89 0.913496089907 S -90 0.91553430215 L -91 0.920208714591 V -92 0.920432215923 L -93 0.917910739495 A -94 0.900420603288 L -95 0.900156491707 L -96 0.893884352808 W -97 0.903340007877 T -98 0.872267245716 G -99 0.842783101884 G -100 0.791534263289 H -101 0.712483588445 P -102 0.659368781891 S -103 0.651500332059 K -104 0.714238981995 E -105 0.789295225608 A -106 0.845088801548 Q -107 0.870905167409 S -108 0.884092317773 L -109 0.895042552306 L -110 0.901805641473 E -111 0.907805014549 Q -112 0.907183467301 I -113 0.906136442772 R -114 0.894533483533 D -115 0.884770838703 I -116 0.875681655156 D -117 0.877427753418 G -118 0.865968301176 D -119 0.848301589722 F -120 0.838937129424 E -121 0.84192364135 F -122 0.846017293472 E -123 0.857040529088 T -124 0.879630101631 Y -125 0.917370037506 Y -126 0.925851257007 S -127 0.921414078968 L -128 0.907087598937 S -129 0.916460307688 C -130 0.928551983463 H -131 0.94378175336 N -132 0.946482441257 C -133 0.943469905772 P -134 0.941423823396 D -135 0.932348257567 V -136 0.922831624645 V -137 0.913005052732 Q -138 0.906037978075 A -139 0.901538988995 L -140 0.902423565603 N -141 0.905786600034 L -142 0.909746243703 M -143 0.891647460416 A -144 0.877771572969 V -145 0.842757062519 L -146 0.788865975218 N -147 0.705607201658 P -148 0.701943372139 R -149 0.736032072341 I -150 0.818931916631 K -151 0.839514776342 H -152 0.855010133076 T -153 0.861271663574 A -154 0.866853755168 I -155 0.856863639333 D -156 0.864995017037 G -157 0.864106603699 G -158 0.882425264516 T -159 0.887029589692 F -160 0.902506125312 Q -161 0.90359484687 N -162 0.905140542595 E -163 0.907878488105 I -164 0.913724459932 T -168 0.656780692275 V -170 0.740362101943 G -171 0.831019126739 V -172 0.849238827292 P -173 0.864371248925 A -174 0.885185976133 V -175 0.908879068812 F -176 0.913061310015 V -177 0.882554889899 N -178 0.870890385746 G -179 0.866185195283 K -180 0.875950132511 E -181 0.84939801444 F -182 0.828601710958 G -183 0.812460587994 Q -184 0.846891966913 G -185 0.883351235048 R -186 0.92791880854 M -187 0.927398925921 T -188 0.923709945623 L -189 0.918313903682 T -190 0.917756076973 E -191 0.917782920287 I -192 0.908726867707 V -193 0.883324155787 A -194 0.845547861256 K -195 0.822806776457 V - -pH -6.50 diff --git a/train_model/shifts/15265.tab b/train_model/shifts/15265.tab deleted file mode 100644 index 4513948..0000000 --- a/train_model/shifts/15265.tab +++ /dev/null @@ -1,955 +0,0 @@ -REMARK 51 T HN 7.810 97.723 60.617 -REMARK 51 T HA 3.752 97.723 60.617 -REMARK 51 T C 176.632 97.723 60.617 -REMARK 51 T CA 64.700 97.723 60.617 -REMARK 51 T CB 68.200 97.723 60.617 -REMARK 51 T N 112.200 97.723 60.617 -REMARK 52 N HN 8.640 99.033 60.617 -REMARK 52 N HA 4.532 99.033 60.617 -REMARK 52 N C 176.232 99.033 60.617 -REMARK 52 N CA 54.600 99.033 60.617 -REMARK 52 N CB 38.000 99.033 60.617 -REMARK 52 N N 119.800 99.033 60.617 -REMARK 53 N HN 7.560 99.140 60.617 -REMARK 53 N HA 4.682 99.140 60.617 -REMARK 53 N C 175.832 99.140 60.617 -REMARK 53 N CA 54.200 99.140 60.617 -REMARK 53 N CB 39.500 99.140 60.617 -REMARK 53 N N 117.500 99.140 60.617 -REMARK 54 V HN 7.520 99.140 60.617 -REMARK 54 V HA 3.812 99.140 60.617 -REMARK 54 V C 177.032 99.140 60.617 -REMARK 54 V CA 63.300 99.140 60.617 -REMARK 54 V CB 31.800 99.140 60.617 -REMARK 54 V N 119.400 99.140 60.617 -REMARK 55 K HN 8.080 99.140 60.617 -REMARK 55 K HA 4.192 99.140 60.617 -REMARK 55 K C 177.432 99.140 60.617 -REMARK 55 K CA 57.300 99.140 60.617 -REMARK 55 K CB 32.400 99.140 60.617 -REMARK 55 K CG 24.900 99.140 60.617 -REMARK 55 K N 122.200 99.140 60.617 - -DATA SEQUENCE MSISTSAEVY YEEAEEFLSK GDLVQACEKY YKAAEEAIKL LVIENNLKEI -DATA SEQUENCE TNNVKNKGRW KSENLFKASK LLRSNNTEIP ILWKSAWTLH VEGFHELSLN -DATA SEQUENCE EKEVKKLKED VRKLVIFAVN SLEHHHHHH - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M C 177.832 - 2 S HN 8.270 - 2 S HA 4.552 - 2 S C 174.532 - 2 S CA 58.200 - 2 S CB 64.000 - 2 S N 115.900 - 3 I HN 8.150 - 3 I HA 4.282 - 3 I C 176.332 - 3 I CA 61.300 - 3 I CB 38.900 - 3 I N 121.700 - 4 S HN 8.580 - 4 S HA 4.572 - 4 S C 174.332 - 4 S CA 58.600 - 4 S CB 64.200 - 4 S N 120.400 - 5 T HN 8.110 - 5 T HA 4.572 - 5 T C 175.432 - 5 T CA 61.000 - 5 T CB 71.800 - 5 T N 114.000 - 6 S HN 8.780 - 6 S HA 4.002 - 6 S C 176.132 - 6 S CA 61.000 - 6 S CB 62.100 - 6 S N 118.600 - 7 A HN 7.950 - 7 A HA 4.192 - 7 A C 178.432 - 7 A CA 56.000 - 7 A CB 18.600 - 7 A N 121.500 - 8 E HN 7.510 - 8 E HA 3.962 - 8 E C 178.932 - 8 E CA 59.100 - 8 E CB 30.700 - 8 E CG 37.500 - 8 E N 114.500 - 9 V HN 7.830 - 9 V HA 3.622 - 9 V C 179.432 - 9 V CA 66.600 - 9 V CB 31.400 - 9 V N 121.600 - 10 Y HN 8.180 - 10 Y HA 4.522 - 10 Y C 177.832 - 10 Y CA 60.100 - 10 Y CB 36.900 - 10 Y N 117.800 - 11 Y HN 8.110 - 11 Y HA 3.782 - 11 Y C 176.432 - 11 Y CA 63.300 - 11 Y CB 38.900 - 11 Y N 120.000 - 12 E HN 8.310 - 12 E HA 4.012 - 12 E C 179.932 - 12 E CA 59.000 - 12 E CB 28.000 - 12 E CG 34.400 - 12 E N 117.600 - 13 E HN 8.270 - 13 E HA 3.862 - 13 E C 179.132 - 13 E CA 58.700 - 13 E CB 28.900 - 13 E CG 34.900 - 13 E N 119.800 - 14 A HN 8.210 - 14 A HA 3.712 - 14 A C 179.032 - 14 A CA 56.100 - 14 A CB 17.500 - 14 A N 123.300 - 15 E HN 7.940 - 15 E HA 4.002 - 15 E C 180.332 - 15 E CA 58.700 - 15 E CB 30.200 - 15 E CG 38.000 - 15 E N 116.700 - 16 E HN 7.680 - 16 E HA 4.092 - 16 E C 180.132 - 16 E CA 58.900 - 16 E CB 28.100 - 16 E CG 34.600 - 16 E N 120.700 - 17 F HN 8.030 - 17 F HA 4.412 - 17 F C 178.832 - 17 F CA 62.000 - 17 F CB 37.800 - 17 F N 119.500 - 18 L HN 9.120 - 18 L HA 3.832 - 18 L C 180.832 - 18 L CA 58.700 - 18 L CB 41.600 - 18 L CG 26.900 - 18 L N 122.200 - 19 S HN 8.180 - 19 S HA 4.252 - 19 S C 175.832 - 19 S CA 61.300 - 19 S CB 62.800 - 19 S N 115.900 - 20 K HN 7.410 - 20 K HA 4.492 - 20 K C 177.032 - 20 K CA 56.000 - 20 K CB 33.100 - 20 K CG 25.100 - 20 K N 118.700 - 21 G HN 8.020 - 21 G HA2 4.290 - 21 G HA3 3.720 - 21 G C 174.132 - 21 G CA 45.500 - 21 G N 107.900 - 22 D HN 8.200 - 22 D HA 4.962 - 22 D C 175.832 - 22 D CA 51.600 - 22 D CB 38.800 - 22 D N 121.800 - 23 L HN 7.890 - 23 L HA 3.932 - 23 L C 179.032 - 23 L CA 58.100 - 23 L CB 41.600 - 23 L CG 27.300 - 23 L N 121.700 - 24 V HN 8.250 - 24 V HA 3.522 - 24 V C 178.732 - 24 V CA 67.200 - 24 V CB 31.900 - 24 V N 119.700 - 25 Q HN 7.420 - 25 Q HA 3.802 - 25 Q C 179.132 - 25 Q CA 58.800 - 25 Q CB 26.700 - 25 Q CG 35.300 - 25 Q N 116.200 - 26 A HN 7.980 - 26 A HA 3.912 - 26 A C 178.332 - 26 A CA 56.200 - 26 A CB 17.700 - 26 A N 119.800 - 27 C HN 8.350 - 27 C HA 4.142 - 27 C C 176.332 - 27 C CA 66.500 - 27 C CB 26.800 - 27 C N 114.100 - 28 E HN 7.170 - 28 E HA 4.522 - 28 E C 179.432 - 28 E CA 57.900 - 28 E CB 28.800 - 28 E CG 34.200 - 28 E N 116.600 - 29 K HN 7.810 - 29 K HA 4.092 - 29 K C 178.832 - 29 K CA 58.000 - 29 K CB 31.600 - 29 K CG 26.400 - 29 K N 118.900 - 30 Y HN 9.080 - 30 Y HA 4.332 - 30 Y C 178.632 - 30 Y CA 62.000 - 30 Y CB 38.800 - 30 Y N 120.500 - 31 Y HN 8.230 - 31 Y HA 4.112 - 31 Y C 176.932 - 31 Y CA 62.300 - 31 Y CB 37.300 - 31 Y N 118.800 - 32 K HN 8.110 - 32 K HA 3.752 - 32 K C 179.132 - 32 K CA 58.600 - 32 K CB 31.000 - 32 K CG 25.000 - 32 K N 118.900 - 33 A HN 8.370 - 33 A HA 4.212 - 33 A C 179.132 - 33 A CA 56.000 - 33 A CB 18.200 - 33 A N 121.200 - 34 A HN 7.970 - 34 A HA 4.032 - 34 A C 179.132 - 34 A CA 54.900 - 34 A CB 20.300 - 34 A N 119.300 - 35 E HN 8.920 - 35 E HA 3.712 - 35 E C 178.732 - 35 E CA 59.900 - 35 E CB 29.600 - 35 E CG 36.000 - 35 E N 119.100 - 36 E HN 8.370 - 36 E HA 3.832 - 36 E C 179.332 - 36 E CA 58.100 - 36 E CB 28.600 - 36 E CG 36.800 - 36 E N 115.900 - 37 A HN 8.440 - 37 A HA 3.912 - 37 A C 178.832 - 37 A CA 55.400 - 37 A CB 18.700 - 37 A N 123.700 - 38 I HN 8.210 - 38 I HA 3.642 - 38 I C 177.932 - 38 I CA 62.200 - 38 I CB 34.400 - 38 I N 117.300 - 39 K HN 7.840 - 39 K HA 3.382 - 39 K C 178.832 - 39 K CA 60.500 - 39 K CB 32.100 - 39 K CG 24.900 - 39 K N 118.700 - 40 L HN 7.890 - 40 L HA 4.112 - 40 L C 179.632 - 40 L CA 57.900 - 40 L CB 42.200 - 40 L CG 26.700 - 40 L N 118.000 - 41 L HN 8.130 - 41 L HA 4.042 - 41 L C 180.532 - 41 L CA 58.000 - 41 L CB 43.500 - 41 L CG 27.700 - 41 L N 119.500 - 42 V HN 8.730 - 42 V HA 3.632 - 42 V C 177.732 - 42 V CA 67.000 - 42 V CB 31.500 - 42 V N 121.900 - 43 I HN 7.890 - 43 I HA 3.902 - 43 I C 181.032 - 43 I CA 64.400 - 43 I CB 38.100 - 43 I N 120.100 - 44 E HN 8.880 - 44 E HA 4.102 - 44 E C 177.532 - 44 E CA 58.100 - 44 E CB 29.000 - 44 E CG 33.800 - 44 E N 119.800 - 45 N HN 7.560 - 45 N HA 4.752 - 45 N C 173.432 - 45 N CA 54.100 - 45 N CB 39.300 - 45 N N 112.700 - 46 N HN 7.930 - 46 N HA 4.462 - 46 N C 175.332 - 46 N CA 53.900 - 46 N CB 37.400 - 46 N N 117.700 - 47 L HN 7.800 - 47 L HA 4.692 - 47 L C 177.432 - 47 L CA 53.900 - 47 L CB 40.300 - 47 L CG 26.800 - 47 L N 118.100 - 48 K HN 8.040 - 48 K HA 4.192 - 48 K C 177.632 - 48 K CA 58.100 - 48 K CB 32.300 - 48 K CG 24.900 - 48 K N 126.300 - 49 E HN 9.180 - 49 E HA 4.082 - 49 E C 178.232 - 49 E CA 58.800 - 49 E CB 29.200 - 49 E CG 36.000 - 49 E N 118.100 - 50 I HN 7.570 - 50 I HA 4.112 - 50 I C 177.832 - 50 I CA 60.500 - 50 I CB 36.300 - 50 I N 116.100 - 56 N HN 8.100 - 56 N HA 4.662 - 56 N C 175.932 - 56 N CA 54.000 - 56 N CB 38.800 - 56 N N 117.600 - 57 K HN 8.290 - 57 K HA 4.312 - 57 K C 177.532 - 57 K CA 56.700 - 57 K CB 32.300 - 57 K CG 25.000 - 57 K N 119.100 - 58 G HN 8.320 - 58 G HA2 4.020 - 58 G HA3 3.950 - 58 G C 174.132 - 58 G CA 45.400 - 58 G N 108.400 - 59 R HN 7.860 - 59 R HA 4.522 - 59 R C 175.832 - 59 R CA 55.700 - 59 R CB 31.000 - 59 R CG 26.400 - 59 R N 119.100 - 60 W HN 8.870 - 60 W HA 4.692 - 60 W C 176.632 - 60 W CA 56.900 - 60 W CB 29.000 - 60 W N 123.400 - 61 K HN 8.580 - 61 K HA 4.752 - 61 K C 179.032 - 61 K CB 33.600 - 61 K CG 25.100 - 61 K N 122.000 - 62 S HN 9.310 - 62 S HA 4.152 - 62 S C 177.132 - 62 S CA 62.600 - 62 S CB 62.600 - 62 S N 120.100 - 63 E HN 9.530 - 63 E HA 4.292 - 63 E C 179.332 - 63 E CA 59.900 - 63 E CB 28.900 - 63 E CG 35.800 - 63 E N 120.900 - 64 N HN 7.600 - 64 N HA 4.762 - 64 N C 177.332 - 64 N CA 55.600 - 64 N CB 39.400 - 64 N N 117.400 - 65 L HN 7.680 - 65 L HA 3.812 - 65 L C 178.932 - 65 L CA 57.800 - 65 L CB 41.400 - 65 L CG 27.400 - 65 L N 121.600 - 66 F HN 8.380 - 66 F HA 3.802 - 66 F C 180.032 - 66 F CA 62.400 - 66 F CB 38.900 - 66 F N 117.100 - 67 K HN 7.990 - 67 K HA 4.022 - 67 K C 178.832 - 67 K CA 59.800 - 67 K CB 32.200 - 67 K CG 25.400 - 67 K N 120.800 - 68 A HN 8.290 - 68 A HA 3.812 - 68 A C 178.832 - 68 A CA 55.300 - 68 A CB 18.500 - 68 A N 120.800 - 69 S HN 7.930 - 69 S HA 3.722 - 69 S C 174.032 - 69 S CA 62.200 - 69 S CB 62.200 - 69 S N 112.700 - 70 K HN 7.160 - 70 K HA 4.122 - 70 K C 180.632 - 70 K CA 59.200 - 70 K CB 32.500 - 70 K CG 25.500 - 70 K N 119.700 - 71 L HN 8.150 - 71 L HA 4.192 - 71 L C 180.332 - 71 L CA 57.500 - 71 L CB 42.400 - 71 L CG 27.200 - 71 L N 121.700 - 72 L HN 8.160 - 72 L HA 4.312 - 72 L C 177.232 - 72 L CA 55.900 - 72 L CB 42.500 - 72 L CG 26.800 - 72 L N 117.700 - 73 R HN 7.490 - 73 R HA 4.242 - 73 R C 176.832 - 73 R CA 58.000 - 73 R CB 30.400 - 73 R CG 27.800 - 73 R N 121.800 - 74 S HN 7.390 - 74 S HA 4.192 - 74 S C 175.132 - 74 S CA 60.400 - 74 S CB 62.700 - 74 S N 110.200 - 75 N HN 7.750 - 75 N HA 4.712 - 75 N C 175.532 - 75 N CA 55.300 - 75 N CB 39.800 - 75 N N 119.600 - 76 N HN 7.500 - 76 N HA 4.662 - 76 N C 175.932 - 76 N CA 53.900 - 76 N CB 39.200 - 76 N N 115.600 - 77 T HN 8.760 - 77 T HA 4.182 - 77 T C 175.532 - 77 T CA 64.800 - 77 T CB 68.800 - 77 T N 119.500 - 78 E HN 8.370 - 78 E HA 4.332 - 78 E C 178.832 - 78 E CA 57.000 - 78 E CB 30.100 - 78 E CG 36.200 - 78 E N 117.400 - 79 I HN 7.740 - 79 I HA 3.692 - 79 I CA 68.200 - 79 I CB 34.400 - 79 I N 118.400 - 80 P HA 4.272 - 80 P C 179.232 - 80 P CA 66.400 - 80 P CB 30.900 - 80 P CG 28.500 - 81 I HN 7.140 - 81 I HA 3.942 - 81 I C 178.432 - 81 I CA 64.000 - 81 I CB 37.900 - 81 I N 118.900 - 82 L HN 8.260 - 82 L HA 4.162 - 82 L C 180.032 - 82 L CA 57.700 - 82 L CB 40.600 - 82 L CG 26.300 - 82 L N 120.400 - 83 W HN 8.740 - 83 W HA 4.482 - 83 W C 176.632 - 83 W CA 59.100 - 83 W CB 29.900 - 83 W N 116.600 - 84 K HN 7.510 - 84 K HA 3.922 - 84 K C 180.332 - 84 K CA 60.200 - 84 K CB 31.600 - 84 K CG 25.500 - 84 K N 117.700 - 85 S HN 7.810 - 85 S HA 4.242 - 85 S C 175.332 - 85 S CA 62.300 - 85 S CB 62.300 - 85 S N 117.700 - 86 A HN 7.430 - 86 A HA 3.762 - 86 A C 178.832 - 86 A CA 55.100 - 86 A CB 18.700 - 86 A N 123.600 - 87 W HN 8.480 - 87 W HA 4.072 - 87 W C 177.832 - 87 W CA 59.600 - 87 W CB 28.800 - 87 W N 118.200 - 88 T HN 8.270 - 88 T HA 3.822 - 88 T C 176.332 - 88 T CA 67.100 - 88 T CB 68.300 - 88 T N 115.800 - 89 L HN 7.600 - 89 L HA 3.852 - 89 L C 178.132 - 89 L CA 58.300 - 89 L CB 41.400 - 89 L CG 26.400 - 89 L N 120.700 - 90 H HN 7.460 - 90 H HA 3.982 - 90 H C 176.132 - 90 H CA 57.200 - 90 H CB 27.800 - 90 H N 117.100 - 91 V HN 7.960 - 91 V HA 3.212 - 91 V C 178.432 - 91 V CA 64.900 - 91 V CB 31.900 - 91 V N 116.400 - 92 E HN 8.310 - 92 E HA 4.102 - 92 E C 178.232 - 92 E CA 58.100 - 92 E CB 28.100 - 92 E CG 34.600 - 92 E N 119.500 - 93 G HN 7.620 - 93 G HA2 3.840 - 93 G HA3 3.910 - 93 G C 174.032 - 93 G CA 46.600 - 93 G N 106.100 - 94 F HN 7.370 - 94 F HA 4.562 - 94 F C 176.032 - 94 F CA 58.200 - 94 F CB 38.900 - 94 F N 117.300 - 95 H HN 7.860 - 95 H HA 4.622 - 95 H C 176.532 - 95 H CA 55.800 - 95 H CB 28.500 - 95 H N 116.400 - 96 E HN 8.260 - 96 E HA 4.122 - 96 E C 176.932 - 96 E CA 57.600 - 96 E CB 29.100 - 96 E CG 36.000 - 96 E N 118.600 - 97 L HN 8.040 - 97 L HA 4.282 - 97 L C 177.932 - 97 L CA 56.300 - 97 L CB 41.100 - 97 L CG 27.100 - 97 L N 119.500 - 98 S HN 8.280 - 98 S HA 4.562 - 98 S C 174.632 - 98 S CA 58.100 - 98 S CB 64.000 - 98 S N 113.700 - 99 L HN 7.540 - 99 L HA 4.562 - 99 L C 176.532 - 99 L CA 54.500 - 99 L CB 44.000 - 99 L CG 26.500 - 99 L N 122.100 - 100 N HN 8.270 - 100 N HA 4.882 - 100 N C 175.232 - 100 N CA 51.400 - 100 N CB 40.300 - 100 N N 118.900 - 101 E HN 8.990 - 101 E HA 3.732 - 101 E C 177.332 - 101 E CA 60.500 - 101 E CB 29.100 - 101 E CG 35.200 - 101 E N 121.800 - 102 K HN 8.160 - 102 K HA 3.942 - 102 K C 179.832 - 102 K CA 59.900 - 102 K CB 32.200 - 102 K CG 25.400 - 102 K N 118.800 - 103 E HN 7.950 - 103 E HA 4.162 - 103 E C 178.932 - 103 E CA 58.600 - 103 E CB 29.400 - 103 E CG 34.800 - 103 E N 120.100 - 104 V HN 8.150 - 104 V HA 3.462 - 104 V C 177.532 - 104 V CA 67.200 - 104 V CB 31.600 - 104 V N 119.200 - 105 K HN 8.330 - 105 K HA 3.782 - 105 K C 178.332 - 105 K CA 60.300 - 105 K CB 32.300 - 105 K CG 28.000 - 105 K N 116.900 - 106 K HN 7.410 - 106 K HA 4.122 - 106 K C 179.632 - 106 K CA 59.100 - 106 K CB 32.700 - 106 K CG 24.700 - 106 K N 118.800 - 107 L HN 8.120 - 107 L HA 4.152 - 107 L C 180.632 - 107 L CA 57.700 - 107 L CB 42.200 - 107 L CG 27.100 - 107 L N 119.500 - 108 K HN 9.000 - 108 K HA 3.642 - 108 K C 178.632 - 108 K CA 58.200 - 108 K CB 27.800 - 108 K CG 24.600 - 108 K N 117.300 - 109 E HN 7.310 - 109 E HA 4.442 - 109 E C 178.932 - 109 E CA 58.100 - 109 E CB 28.600 - 109 E CG 35.500 - 109 E N 123.000 - 110 D HN 7.270 - 110 D HA 4.592 - 110 D C 178.632 - 110 D CA 57.000 - 110 D CB 40.200 - 110 D N 121.100 - 111 V HN 7.040 - 111 V HA 3.532 - 111 V C 177.332 - 111 V CA 67.500 - 111 V CB 30.900 - 111 V N 119.000 - 112 R HN 8.530 - 112 R HA 3.192 - 112 R C 178.132 - 112 R CA 60.200 - 112 R CB 29.100 - 112 R CG 26.800 - 112 R N 121.200 - 113 K HN 7.490 - 113 K HA 3.712 - 113 K C 178.832 - 113 K CA 60.000 - 113 K CB 33.000 - 113 K CG 26.100 - 113 K N 115.400 - 114 L HN 7.540 - 114 L HA 4.032 - 114 L C 177.832 - 114 L CA 58.100 - 114 L CB 42.300 - 114 L CG 27.100 - 114 L N 120.300 - 115 V HN 8.450 - 115 V HA 3.372 - 115 V C 177.632 - 115 V CA 67.400 - 115 V CB 31.500 - 115 V N 119.300 - 116 I HN 8.440 - 116 I HA 3.662 - 116 I C 178.732 - 116 I CA 64.200 - 116 I CB 36.900 - 116 I N 118.400 - 117 F HN 8.130 - 117 F HA 4.412 - 117 F C 179.332 - 117 F CA 60.900 - 117 F CB 38.500 - 117 F N 119.600 - 118 A HN 8.370 - 118 A HA 4.042 - 118 A C 179.632 - 118 A CA 55.400 - 118 A CB 19.100 - 118 A N 122.900 - 119 V HN 8.840 - 119 V HA 3.552 - 119 V C 179.232 - 119 V CA 66.700 - 119 V CB 31.800 - 119 V N 119.400 - 120 N HN 8.750 - 120 N HA 4.482 - 120 N C 178.132 - 120 N CA 55.600 - 120 N CB 38.000 - 120 N N 118.800 - 121 S HN 7.750 - 121 S HA 4.172 - 121 S C 175.732 - 121 S CA 61.200 - 121 S CB 62.900 - 121 S N 115.900 - 122 L HN 7.510 - 122 L HA 4.152 - 122 L C 178.832 - 122 L CA 57.000 - 122 L CB 42.200 - 122 L CG 26.800 - 122 L N 122.200 - 123 E HN 7.910 - 123 E HA 4.132 - 123 E C 177.632 - 123 E CA 57.300 - 123 E CB 29.200 - 123 E CG 35.100 - 123 E N 117.900 - 124 H HN 8.100 - 124 H HA 4.632 - 124 H C 175.032 - 124 H CA 55.800 - 124 H CB 28.500 - 124 H N 116.400 - 125 H HN 8.130 - 125 H HA 4.652 - 125 H C 174.632 - 125 H CA 55.800 - 125 H CB 28.900 - 125 H N 117.400 - 126 H HN 8.420 - 126 H HA 4.722 - 126 H C 174.432 - 126 H CA 55.300 - 126 H CB 28.800 - 126 H N 118.600 - 127 H HN 8.540 - 127 H HA 4.712 - 127 H C 174.232 - 127 H CA 55.300 - 127 H CB 29.300 - 127 H N 119.600 - 128 H HN 8.550 - 128 H HA 4.722 - 128 H C 173.732 - 128 H CA 55.500 - 128 H CB 29.400 - 128 H N 120.300 - 129 H HN 8.390 - 129 H HA 4.712 - 129 H CA 57.000 - 129 H CB 29.600 - 129 H N 125.500 - -S2 -1 0.116807066356 M -2 0.157277525762 S -3 0.245666085751 I -4 0.41276613766 S -5 0.600908370698 T -6 0.796230313565 S -7 0.864503472643 A -8 0.894814672995 E -9 0.901213380261 V -10 0.900380391372 Y -11 0.902664149683 Y -12 0.903601406635 E -13 0.904776367597 E -14 0.903019398553 A -15 0.903866781092 E -16 0.906619510744 E -17 0.901014273388 F -18 0.880132974712 L -19 0.809207216103 S -20 0.742325801559 K -21 0.717927259014 G -22 0.761275582704 D -23 0.838085757637 L -24 0.894406121928 V -25 0.916109617766 Q -26 0.917887435927 A -27 0.915560853713 C -28 0.902868107061 E -29 0.891685184103 K -30 0.887597950038 Y -31 0.886874965168 Y -32 0.883130001478 K -33 0.878410407913 A -34 0.882223656191 A -35 0.890839141698 E -36 0.886631057736 E -37 0.884198955831 A -38 0.88450100521 I -39 0.8980911335 K -40 0.89811737118 L -41 0.900213774776 L -42 0.895612659554 V -43 0.889867319802 I -44 0.850808684794 E -45 0.809952753666 N -46 0.772289375049 N -47 0.783612964519 L -48 0.801476291651 K -49 0.830844514562 E -50 0.822144494266 I -56 0.535003265223 N -57 0.472350983411 K -58 0.433222186047 G -59 0.511819530331 R -60 0.638666873317 W -61 0.833475807601 K -62 0.88465139665 S -63 0.89218292786 E -64 0.891415780131 N -65 0.895341844106 L -66 0.906284009472 F -67 0.901132459455 K -68 0.896924192328 A -69 0.889797612666 S -70 0.870929592893 K -71 0.810388996119 L -72 0.761106985989 L -73 0.742596229168 R -74 0.755350047524 S -75 0.767950905941 N -76 0.776472767123 N -77 0.819456080764 T -78 0.866575684954 E -79 0.909105793443 I -80 0.894426774892 P -81 0.871938130612 I -82 0.861192957913 L -83 0.862496169556 W -84 0.87931311669 K -85 0.874070483169 S -86 0.880445388967 A -87 0.876289060349 W -88 0.885322448704 T -89 0.88714949325 L -90 0.892761821432 H -91 0.877151639009 V -92 0.818905125963 E -93 0.749979488788 G -94 0.71000601349 F -95 0.713257173351 H -96 0.705646169913 E -97 0.690653914686 L -98 0.66935016996 S -99 0.716690534953 L -100 0.783225507409 N -101 0.866129917339 E -102 0.891083252138 K -103 0.900401333246 E -104 0.902377532759 V -105 0.901175220993 K -106 0.897368997107 K -107 0.890425748134 L -108 0.891791601565 K -109 0.896237621707 E -110 0.909229389197 D -111 0.917614238659 V -112 0.920551346647 R -113 0.913700026347 K -114 0.903744864092 L -115 0.902621410787 V -116 0.89994178682 I -117 0.902346693524 F -118 0.897397560778 A -119 0.894662168365 V -120 0.872752345457 N -121 0.841118375589 S -122 0.794443194187 L -123 0.735454257312 E -124 0.614493301707 H -125 0.44771992275 H -126 0.310383427141 H -127 0.175487758726 H -128 0.105693428774 H -129 0.0617421670182 H - -pH -4.50 diff --git a/train_model/shifts/15271.tab b/train_model/shifts/15271.tab deleted file mode 100644 index 640c7fb..0000000 --- a/train_model/shifts/15271.tab +++ /dev/null @@ -1,331 +0,0 @@ - -DATA SEQUENCE DQEScKGRcT EGFNVDKKcQ cDELcSYYQS ccTDYTAEcK PQVTRGD - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 E HN 8.600 - 3 E HA 4.440 - 3 E C 175.200 - 3 E CA 56.430 - 3 E CB 29.570 - 3 E CG 36.880 - 3 E N 121.820 - 4 S HN 8.010 - 4 S HA 5.020 - 4 S C 176.620 - 4 S CA 55.340 - 4 S CB 65.260 - 4 S N 115.340 - 5 c HN 11.330 - 5 c HA 4.850 - 5 c CA 55.600 - 5 c CB 40.310 - 5 c N 127.810 - 6 K HN 8.840 - 6 K HA 3.840 - 6 K C 178.570 - 6 K CA 59.190 - 6 K CB 31.790 - 6 K CG 24.370 - 6 K N 124.300 - 7 G HN 9.190 - 7 G HA2 3.870 - 7 G HA3 4.130 - 7 G C 175.640 - 7 G CA 46.310 - 7 G N 116.180 - 8 R HN 8.410 - 8 R HA 4.620 - 8 R C 177.010 - 8 R CA 56.470 - 8 R CB 32.710 - 8 R CG 26.250 - 8 R N 118.720 - 9 c HN 8.570 - 9 c HA 4.620 - 9 c C 176.250 - 9 c CA 57.510 - 9 c CB 37.800 - 9 c N 117.380 - 10 T HN 8.320 - 10 T HA 4.600 - 10 T C 174.760 - 10 T CA 61.420 - 10 T CB 68.780 - 10 T N 108.210 - 11 E HN 7.510 - 11 E HA 4.220 - 11 E C 177.210 - 11 E CA 57.610 - 11 E CB 30.730 - 11 E CG 36.120 - 11 E N 122.680 - 12 G HN 8.550 - 12 G HA2 3.960 - 12 G HA3 4.060 - 12 G C 172.980 - 12 G CA 44.270 - 12 G N 109.410 - 13 F HN 8.560 - 13 F HA 4.160 - 13 F C 175.250 - 13 F CA 59.080 - 13 F CB 39.550 - 13 F N 121.670 - 14 N HN 8.240 - 14 N HA 4.630 - 14 N C 175.350 - 14 N CA 51.840 - 14 N CB 40.040 - 14 N N 126.670 - 15 V HN 8.370 - 15 V HA 3.660 - 15 V C 176.050 - 15 V CA 63.680 - 15 V CB 31.930 - 15 V N 123.430 - 16 D HN 8.010 - 16 D HA 4.600 - 16 D C 176.080 - 16 D CA 54.990 - 16 D CB 41.510 - 16 D N 118.860 - 17 K HN 7.370 - 17 K HA 4.580 - 17 K CA 54.100 - 17 K CB 34.480 - 17 K CG 25.010 - 17 K N 118.710 - 18 K HN 8.890 - 18 K HA 4.110 - 18 K CA 57.460 - 18 K CB 32.830 - 18 K CG 24.980 - 18 K N 119.200 - 19 c HN 7.880 - 19 c HA 4.970 - 19 c C 172.580 - 19 c CA 53.780 - 19 c CB 42.980 - 19 c N 112.370 - 20 Q HN 8.900 - 20 Q HA 4.550 - 20 Q C 175.920 - 20 Q CA 54.820 - 20 Q CB 31.860 - 20 Q N 120.190 - 21 c HN 8.800 - 21 c HA 5.030 - 21 c CA 54.650 - 21 c CB 44.030 - 21 c N 115.910 - 22 D HN 8.100 - 22 D HA 4.900 - 22 D C 176.140 - 22 D CA 52.570 - 22 D CB 43.400 - 22 D N 118.910 - 23 E HN 8.830 - 23 E HA 4.190 - 23 E C 178.210 - 23 E CA 59.260 - 23 E CB 29.630 - 23 E CG 36.140 - 23 E N 118.670 - 24 L HN 7.940 - 24 L HA 4.560 - 24 L C 178.120 - 24 L CA 54.950 - 24 L CB 41.780 - 24 L CG 27.150 - 24 L N 118.710 - 25 c HN 8.020 - 25 c HA 4.500 - 25 c C 177.150 - 25 c CA 59.110 - 25 c CB 39.630 - 25 c N 120.160 - 26 S HN 8.250 - 26 S HA 4.150 - 26 S C 177.130 - 26 S CA 62.390 - 26 S CB 66.320 - 26 S N 119.160 - 27 Y HN 7.680 - 27 Y HA 4.090 - 27 Y C 176.860 - 27 Y CA 60.630 - 27 Y CB 37.780 - 27 Y N 124.450 - 28 Y HN 7.290 - 28 Y HA 4.320 - 28 Y C 174.410 - 28 Y CA 58.660 - 28 Y CB 38.300 - 28 Y N 115.510 - 29 Q HN 7.900 - 29 Q HA 4.110 - 29 Q C 176.000 - 29 Q CA 57.070 - 29 Q CB 26.060 - 29 Q CG 34.330 - 29 Q N 116.630 - 30 S HN 8.750 - 30 S HA 4.230 - 30 S CA 56.990 - 30 S CB 65.640 - 30 S N 110.860 - 31 c HN 8.050 - 31 c HA 5.040 - 31 c C 177.760 - 31 c CA 54.470 - 31 c CB 40.960 - 31 c N 122.850 - 32 c HN 8.430 - 32 c HA 4.800 - 32 c C 176.690 - 32 c CA 55.180 - 32 c CB 41.380 - 32 c N 120.850 - 33 T HN 9.390 - 33 T HA 4.050 - 33 T C 175.260 - 33 T CA 65.930 - 33 T CB 68.730 - 33 T N 116.890 - 34 D HN 7.800 - 34 D HA 4.890 - 34 D CA 52.460 - 34 D CB 39.870 - 34 D N 118.320 - 35 Y HN 7.660 - 35 Y HA 3.810 - 35 Y C 176.700 - 35 Y CA 62.860 - 35 Y CB 39.560 - 35 Y N 119.280 - 36 T HN 8.550 - 36 T HA 3.320 - 36 T C 176.100 - 36 T CA 66.320 - 36 T CB 67.990 - 36 T N 113.140 - 37 A HN 7.510 - 37 A HA 3.990 - 37 A C 179.460 - 37 A CA 54.570 - 37 A CB 18.940 - 37 A N 122.350 - 38 E HN 8.080 - 38 E HA 4.150 - 38 E C 178.230 - 38 E CA 57.620 - 38 E CB 30.600 - 38 E CG 35.570 - 38 E N 112.820 - 39 c HN 8.370 - 39 c HA 4.980 - 39 c C 175.460 - 39 c CA 52.530 - 39 c CB 37.290 - 39 c N 113.740 - 40 K HN 7.580 - 40 K HA 4.490 - 40 K C 173.380 - 40 K CA 54.840 - 40 K CB 31.870 - 40 K CG 24.320 - 40 K N 120.190 - 41 P HA 4.340 - 41 P C 177.410 - 41 P CA 63.750 - 41 P CB 31.850 - 41 P CG 27.390 - 42 Q HN 8.570 - 42 Q HA 4.280 - 42 Q C 176.290 - 42 Q CA 56.080 - 42 Q CB 29.280 - 42 Q N 120.040 - 43 V HN 8.130 - 43 V HA 4.140 - 43 V C 176.370 - 43 V CA 62.570 - 43 V CB 32.680 - 43 V N 121.060 - 44 T HN 8.230 - 44 T HA 4.330 - 44 T C 174.420 - 44 T CA 61.810 - 44 T CB 69.830 - 44 T N 117.970 - 45 R HN 8.380 - 45 R HA 4.340 - 45 R C 176.620 - 45 R CA 56.350 - 45 R CB 30.960 - 45 R CG 26.920 - 45 R N 123.510 - 46 G HN 8.400 - 46 G HA2 3.920 - 46 G HA3 3.920 - 46 G C 173.650 - 46 G CA 45.290 - 46 G N 109.880 - 47 D HN 8.220 - 47 D HA 4.530 - 47 D C 176.180 - 47 D CA 54.110 - 47 D CB 41.180 - 47 D N 119.960 - -S2 -3 0.842671582964 E -4 0.863203680769 S -5 0.892131998818 C -6 0.858513774553 K -7 0.810806542727 G -8 0.750940796864 R -9 0.736720725447 C -10 0.707589707567 T -11 0.707247148362 E -12 0.687822267298 G -13 0.7057710674 F -14 0.725985059584 N -15 0.774312869217 V -16 0.809642310501 D -17 0.853270834437 K -18 0.868109563683 K -19 0.892836189217 C -20 0.875867838232 Q -21 0.876499624792 C -22 0.837948822394 D -23 0.828519947633 E -24 0.818161124496 L -25 0.842407196832 C -26 0.856677978205 S -27 0.843922864305 Y -28 0.822452497714 Y -29 0.828214847443 Q -30 0.861559404576 S -31 0.901021812379 C -32 0.894588853552 C -33 0.880745493202 T -34 0.873232546901 D -35 0.887641226998 Y -36 0.895476224368 T -37 0.896486811932 A -38 0.884451771678 E -39 0.862342786859 C -40 0.689623172681 K -41 0.47936951088 P -42 0.316930234391 Q -43 0.22365816026 V -44 0.162434076979 T -45 0.11055941124 R -46 0.0759504885555 G -47 0.0617421670182 D - -pH -6.50 diff --git a/train_model/shifts/15276.tab b/train_model/shifts/15276.tab deleted file mode 100644 index c3814a3..0000000 --- a/train_model/shifts/15276.tab +++ /dev/null @@ -1,778 +0,0 @@ -REMARK 1 N HA 4.430 32.083 17.465 -REMARK 1 N C 171.200 32.083 17.465 -REMARK 1 N CA 52.600 32.083 17.465 -REMARK 1 N CB 38.200 32.083 17.465 -REMARK 11 S HN 8.310 31.167 17.465 -REMARK 11 S HA 5.770 31.167 17.465 -REMARK 11 S C 173.200 31.167 17.465 -REMARK 11 S CA 56.500 31.167 17.465 -REMARK 11 S CB 66.000 31.167 17.465 -REMARK 11 S N 119.000 31.167 17.465 -REMARK 12 E HN 8.270 31.527 17.465 -REMARK 12 E HA 4.580 31.527 17.465 -REMARK 12 E C 174.200 31.527 17.465 -REMARK 12 E CA 54.700 31.527 17.465 -REMARK 12 E CB 35.000 31.527 17.465 -REMARK 12 E CG 36.900 31.527 17.465 -REMARK 12 E N 123.700 31.527 17.465 -REMARK 13 S HN 9.640 29.357 17.465 -REMARK 13 S HA 4.850 29.357 17.465 -REMARK 13 S C 171.100 29.357 17.465 -REMARK 13 S CA 57.800 29.357 17.465 -REMARK 13 S CB 63.000 29.357 17.465 -REMARK 13 S N 119.500 29.357 17.465 -REMARK 14 P HA 3.950 28.187 17.465 -REMARK 14 P C 177.700 28.187 17.465 -REMARK 14 P CA 63.700 28.187 17.465 -REMARK 14 P CB 31.700 28.187 17.465 -REMARK 14 P CG 27.700 28.187 17.465 -REMARK 83 T HN 8.830 28.730 17.465 -REMARK 83 T HA 3.780 28.730 17.465 -REMARK 83 T C 177.300 28.730 17.465 -REMARK 83 T CA 67.000 28.730 17.465 -REMARK 83 T CB 68.200 28.730 17.465 -REMARK 83 T N 116.400 28.730 17.465 -REMARK 96 S HN 8.450 32.747 17.465 -REMARK 96 S HA 4.250 32.747 17.465 -REMARK 96 S C 175.400 32.747 17.465 -REMARK 96 S CA 60.800 32.747 17.465 -REMARK 96 S CB 62.900 32.747 17.465 -REMARK 96 S N 112.600 32.747 17.465 -REMARK 97 S HN 8.180 32.530 17.465 -REMARK 97 S HA 4.540 32.530 17.465 -REMARK 97 S C 173.000 32.530 17.465 -REMARK 97 S CA 57.600 32.530 17.465 -REMARK 97 S CB 63.200 32.530 17.465 -REMARK 97 S N 118.100 32.530 17.465 -REMARK 110 V HN 8.750 29.963 17.465 -REMARK 110 V HA 4.850 29.963 17.465 -REMARK 110 V C 175.400 29.963 17.465 -REMARK 110 V CA 61.100 29.963 17.465 -REMARK 110 V CB 32.000 29.963 17.465 -REMARK 110 V N 126.300 29.963 17.465 -REMARK 111 L HN 8.140 34.830 17.465 -REMARK 111 L HA 4.060 34.830 17.465 -REMARK 111 L C 181.400 34.830 17.465 -REMARK 111 L CA 56.900 34.830 17.465 -REMARK 111 L CB 43.900 34.830 17.465 -REMARK 111 L CG 27.300 34.830 17.465 -REMARK 111 L N 133.800 34.830 17.465 - -DATA SEQUENCE NFMLTQPHSV SESPGKTVTI ScTGSSGSIA SNYVQWYQQR PGSSPTTVIY -DATA SEQUENCE EDNQRPSGVP DRFSGSIDSS SNSASLTISG LKTEDEADYY cQSYDSSNHV -DATA SEQUENCE VFGGGTKLTV L -DATA SEQUENCE VFGGGTKLTV L - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 F HN 8.640 - 2 F HA 4.880 - 2 F C 173.400 - 2 F CA 57.800 - 2 F CB 40.400 - 2 F N 123.100 - 3 M HN 7.820 - 3 M HA 4.360 - 3 M C 172.800 - 3 M CA 54.100 - 3 M CB 36.900 - 3 M CG 31.500 - 3 M N 125.000 - 4 L HN 8.060 - 4 L HA 4.690 - 4 L C 176.200 - 4 L CA 52.800 - 4 L CB 44.100 - 4 L CG 25.800 - 4 L N 120.200 - 5 T HN 8.780 - 5 T HA 4.800 - 5 T C 173.700 - 5 T CA 61.500 - 5 T CB 70.800 - 5 T N 116.900 - 6 Q HN 9.190 - 6 Q HA 5.360 - 6 Q C 173.900 - 6 Q CA 52.400 - 6 Q CB 32.100 - 6 Q CG 36.400 - 6 Q N 125.200 - 8 H HN 9.150 - 8 H HA 4.630 - 8 H C 176.400 - 8 H CA 59.200 - 8 H CB 28.700 - 8 H N 120.400 - 9 S HN 8.140 - 9 S HA 5.360 - 9 S C 172.300 - 9 S CA 57.400 - 9 S CB 65.600 - 9 S N 111.200 - 10 V HN 8.610 - 10 V HA 4.430 - 10 V C 173.400 - 10 V CA 61.500 - 10 V CB 36.100 - 10 V N 120.800 - 15 G HN 10.100 - 15 G HA2 4.310 - 15 G HA3 3.380 - 15 G C 174.800 - 15 G CA 45.000 - 15 G N 112.000 - 16 K HN 7.190 - 16 K HA 4.470 - 16 K C 174.300 - 16 K CA 55.100 - 16 K CB 32.400 - 16 K CG 25.300 - 16 K N 121.100 - 17 T HN 8.050 - 17 T HA 5.360 - 17 T C 173.800 - 17 T CA 61.500 - 17 T CB 70.600 - 17 T N 115.500 - 18 V HN 8.620 - 18 V HA 4.560 - 18 V C 172.200 - 18 V CA 59.200 - 18 V CB 35.900 - 18 V N 124.500 - 19 T HN 8.130 - 19 T HA 5.090 - 19 T C 173.400 - 19 T CA 61.400 - 19 T CB 71.300 - 19 T N 120.400 - 20 I HN 9.280 - 20 I HA 4.050 - 20 I C 174.100 - 20 I CA 61.100 - 20 I CB 40.500 - 20 I N 127.800 - 21 S HN 7.830 - 21 S HA 5.360 - 21 S C 173.400 - 21 S CA 57.900 - 21 S CB 65.800 - 21 S N 120.300 - 22 c HN 8.950 - 22 c HA 5.100 - 22 c C 173.900 - 22 c CA 55.300 - 22 c CB 46.600 - 22 c N 121.600 - 23 T HN 9.360 - 23 T HA 4.660 - 23 T C 175.500 - 23 T CA 62.800 - 23 T CB 70.600 - 23 T N 121.800 - 25 S HN 8.480 - 25 S HA 4.690 - 25 S C 173.100 - 25 S CA 58.100 - 25 S CB 64.700 - 25 S N 117.000 - 26 S HN 8.870 - 26 S HA 4.120 - 26 S C 173.900 - 26 S CA 59.000 - 26 S CB 61.900 - 26 S N 114.600 - 27 G HN 7.840 - 27 G HA2 4.030 - 27 G HA3 3.800 - 27 G C 172.100 - 27 G CA 44.900 - 27 G N 105.800 - 28 S HN 8.480 - 28 S HA 4.990 - 28 S C 176.500 - 28 S CA 56.400 - 28 S CB 63.800 - 28 S N 115.300 - 29 I HN 9.570 - 29 I HA 4.210 - 29 I C 174.600 - 29 I CA 61.000 - 29 I CB 40.000 - 29 I N 131.000 - 30 A HN 7.760 - 30 A HA 4.410 - 30 A C 178.200 - 30 A CA 51.900 - 30 A CB 18.800 - 30 A N 120.000 - 31 S HN 7.540 - 31 S HA 4.040 - 31 S C 173.000 - 31 S CA 60.900 - 31 S CB 63.600 - 31 S N 113.500 - 32 N HN 7.490 - 32 N HA 4.660 - 32 N C 173.400 - 32 N CA 52.200 - 32 N CB 44.200 - 32 N N 117.400 - 33 Y HN 8.450 - 33 Y HA 4.940 - 33 Y C 178.400 - 33 Y CA 58.000 - 33 Y CB 40.700 - 33 Y N 117.000 - 34 V HN 9.220 - 34 V HA 4.560 - 34 V C 174.000 - 34 V CA 61.900 - 34 V CB 33.400 - 34 V N 126.400 - 35 Q HN 8.720 - 35 Q HA 4.880 - 35 Q C 174.300 - 35 Q CA 53.700 - 35 Q CB 33.500 - 35 Q CG 36.500 - 35 Q N 125.800 - 36 W HN 9.080 - 36 W HA 5.510 - 36 W C 175.700 - 36 W CA 55.700 - 36 W CB 33.300 - 36 W N 117.800 - 37 Y HN 9.600 - 37 Y HA 5.520 - 37 Y C 174.600 - 37 Y CA 56.200 - 37 Y CB 42.500 - 37 Y N 119.900 - 38 Q HN 9.430 - 38 Q HA 4.340 - 38 Q C 174.000 - 38 Q CA 54.000 - 38 Q CB 34.600 - 38 Q CG 35.600 - 38 Q N 122.800 - 39 Q HN 9.500 - 39 Q HA 4.830 - 39 Q C 175.100 - 39 Q CA 54.800 - 39 Q CB 31.600 - 39 Q CG 33.600 - 39 Q N 128.300 - 40 R HN 9.040 - 40 R HA 4.560 - 40 R CA 54.700 - 40 R CB 28.600 - 40 R CG 28.800 - 40 R N 131.300 - 41 P HA 4.300 - 41 P C 178.700 - 41 P CA 64.300 - 41 P CB 31.400 - 41 P CG 27.900 - 42 G HN 8.850 - 42 G HA2 4.130 - 42 G HA3 3.780 - 42 G C 174.200 - 42 G CA 45.900 - 42 G N 113.900 - 43 S HN 7.970 - 43 S HA 5.000 - 43 S C 173.200 - 43 S CA 56.900 - 43 S CB 65.900 - 43 S N 115.100 - 44 S HN 8.430 - 44 S HA 4.560 - 44 S C 173.700 - 44 S CA 57.900 - 44 S CB 64.800 - 44 S N 116.700 - 45 P HA 4.380 - 45 P C 176.400 - 45 P CA 63.600 - 45 P CB 32.200 - 45 P CG 27.600 - 46 T HN 9.200 - 46 T HA 4.770 - 46 T C 174.200 - 46 T CA 60.700 - 46 T CB 71.100 - 46 T N 117.300 - 47 T HN 8.980 - 47 T HA 4.120 - 47 T C 174.900 - 47 T CA 64.800 - 47 T CB 69.000 - 47 T N 123.700 - 48 V HN 9.010 - 48 V HA 4.480 - 48 V C 172.700 - 48 V CA 62.200 - 48 V CB 33.600 - 48 V N 121.300 - 49 I HN 7.280 - 49 I HA 5.100 - 49 I C 175.000 - 49 I CA 56.400 - 49 I CB 41.300 - 49 I N 116.500 - 50 Y HN 9.480 - 50 Y HA 5.210 - 50 Y C 172.600 - 50 Y CA 54.900 - 50 Y CB 41.200 - 50 Y N 123.100 - 51 E HN 9.270 - 51 E HA 3.040 - 51 E C 176.600 - 51 E CA 57.400 - 51 E CB 26.800 - 51 E CG 35.600 - 51 E N 116.100 - 52 D HN 9.010 - 52 D HA 4.150 - 52 D C 177.700 - 52 D CA 59.300 - 52 D CB 38.700 - 52 D N 112.300 - 53 N HN 8.720 - 53 N HA 4.490 - 53 N C 176.000 - 53 N CA 53.100 - 53 N CB 39.900 - 53 N N 116.000 - 54 Q HN 8.680 - 54 Q HA 4.370 - 54 Q C 174.100 - 54 Q CA 54.600 - 54 Q CB 28.900 - 54 Q CG 33.500 - 54 Q N 121.000 - 55 R HN 8.610 - 55 R HA 5.120 - 55 R C 175.600 - 55 R CA 53.000 - 55 R CB 33.100 - 55 R CG 28.000 - 55 R N 122.500 - 56 P HA 4.580 - 56 P C 176.200 - 56 P CA 62.100 - 56 P CB 32.500 - 56 P CG 26.900 - 57 S HN 8.550 - 57 S HA 4.220 - 57 S C 176.200 - 57 S CA 60.300 - 57 S CB 63.000 - 57 S N 116.300 - 58 G HN 8.740 - 58 G HA2 4.200 - 58 G HA3 3.730 - 58 G C 174.300 - 58 G CA 45.300 - 58 G N 113.100 - 59 V HN 7.490 - 59 V HA 4.360 - 59 V C 174.600 - 59 V CA 60.400 - 59 V CB 33.200 - 59 V N 124.300 - 60 P HA 4.550 - 60 P C 176.500 - 60 P CA 63.400 - 60 P CB 33.500 - 60 P CG 27.400 - 61 D HN 8.520 - 61 D HA 4.110 - 61 D C 175.600 - 61 D CA 55.500 - 61 D CB 39.400 - 61 D N 119.400 - 62 R HN 6.670 - 62 R HA 4.080 - 62 R C 175.800 - 62 R CA 57.000 - 62 R CB 29.300 - 62 R N 114.800 - 63 F HN 7.680 - 63 F HA 4.810 - 63 F C 174.600 - 63 F CA 57.800 - 63 F CB 40.300 - 63 F N 120.000 - 64 S HN 8.910 - 64 S HA 4.730 - 64 S C 172.300 - 64 S CA 57.100 - 64 S CB 65.800 - 64 S N 115.000 - 65 G HN 8.770 - 65 G HA2 5.390 - 65 G HA3 3.730 - 65 G C 172.600 - 65 G CA 43.900 - 65 G N 109.700 - 66 S HN 8.660 - 66 S HA 4.770 - 66 S C 173.400 - 66 S CA 57.300 - 66 S CB 66.100 - 66 S N 112.700 - 67 I HN 8.560 - 67 I HA 4.820 - 67 I C 174.700 - 67 I CA 59.600 - 67 I CB 40.400 - 67 I N 121.100 - 68 D HN 9.110 - 68 D HA 5.060 - 68 D C 176.300 - 68 D CA 52.400 - 68 D CB 42.000 - 68 D N 125.600 - 69 S HN 9.220 - 69 S HA 4.140 - 69 S C 177.500 - 69 S CA 61.800 - 69 S CB 62.500 - 69 S N 121.700 - 70 S HN 8.570 - 70 S HA 4.340 - 70 S C 175.300 - 70 S CA 62.000 - 70 S CB 62.900 - 70 S N 119.000 - 71 S HN 7.440 - 71 S HA 4.620 - 71 S C 174.600 - 71 S CA 57.900 - 71 S CB 64.100 - 71 S N 114.400 - 72 N HN 8.110 - 72 N HA 4.530 - 72 N C 173.600 - 72 N CA 53.800 - 72 N CB 39.100 - 72 N N 123.600 - 73 S HN 8.220 - 73 S HA 5.610 - 73 S C 171.500 - 73 S CA 56.900 - 73 S CB 68.200 - 73 S N 109.500 - 74 A HN 9.330 - 74 A HA 5.390 - 74 A C 176.700 - 74 A CA 50.300 - 74 A CB 23.600 - 74 A N 125.000 - 75 S HN 8.950 - 75 S HA 5.630 - 75 S C 171.300 - 75 S CA 57.900 - 75 S CB 66.800 - 75 S N 114.600 - 76 L HN 8.390 - 76 L HA 4.370 - 76 L C 174.700 - 76 L CA 52.500 - 76 L CB 41.400 - 76 L CG 26.800 - 76 L N 127.600 - 77 T HN 9.070 - 77 T HA 4.960 - 77 T C 173.000 - 77 T CA 61.500 - 77 T CB 70.500 - 77 T N 124.600 - 78 I HN 8.710 - 78 I HA 4.210 - 78 I C 175.200 - 78 I CA 60.300 - 78 I CB 39.300 - 78 I N 127.100 - 79 S HN 8.530 - 79 S HA 4.770 - 79 S C 173.800 - 79 S CA 56.600 - 79 S CB 64.700 - 79 S N 121.500 - 80 G HN 7.780 - 80 G HA2 3.590 - 80 G HA3 3.330 - 80 G C 174.600 - 80 G CA 47.400 - 80 G N 110.300 - 81 L HN 7.970 - 81 L HA 3.660 - 81 L C 176.800 - 81 L CA 56.600 - 81 L CB 44.000 - 81 L CG 26.700 - 81 L N 117.100 - 82 K HN 9.060 - 82 K HA 4.850 - 82 K C 177.700 - 82 K CA 54.100 - 82 K CB 36.500 - 82 K CG 24.800 - 82 K N 125.200 - 84 E HN 8.790 - 84 E HA 4.320 - 84 E C 175.500 - 84 E CA 58.400 - 84 E CB 28.600 - 84 E CG 35.900 - 84 E N 118.300 - 85 D HN 8.110 - 85 D HA 4.570 - 85 D C 177.600 - 85 D CA 55.000 - 85 D CB 40.700 - 85 D N 119.800 - 86 E HN 7.580 - 86 E HA 4.140 - 86 E C 175.000 - 86 E CA 59.100 - 86 E CB 29.700 - 86 E CG 36.200 - 86 E N 121.700 - 87 A HN 8.070 - 87 A HA 4.380 - 87 A C 174.600 - 87 A CA 51.800 - 87 A CB 20.200 - 87 A N 126.300 - 88 D HN 7.700 - 88 D HA 5.540 - 88 D C 175.300 - 88 D CA 53.700 - 88 D CB 42.900 - 88 D N 117.500 - 89 Y HN 9.010 - 89 Y HA 5.700 - 89 Y C 176.800 - 89 Y CA 56.800 - 89 Y CB 42.300 - 89 Y N 118.600 - 90 Y HN 9.380 - 90 Y HA 5.270 - 90 Y C 174.900 - 90 Y CA 57.300 - 90 Y CB 42.800 - 90 Y N 121.100 - 91 c HN 7.620 - 91 c HA 4.990 - 91 c C 173.300 - 91 c CA 53.200 - 91 c CB 45.200 - 91 c N 117.200 - 92 Q HN 8.580 - 92 Q HA 4.810 - 92 Q C 173.800 - 92 Q CA 54.500 - 92 Q CB 32.200 - 92 Q CG 32.400 - 92 Q N 121.500 - 93 S HN 8.710 - 93 S HA 4.360 - 93 S C 173.800 - 93 S CA 55.800 - 93 S CB 64.600 - 93 S N 120.000 - 94 Y HN 8.580 - 94 Y HA 5.560 - 94 Y C 174.100 - 94 Y CA 56.100 - 94 Y CB 43.400 - 94 Y N 122.300 - 95 D HN 8.650 - 95 D HA 4.580 - 95 D C 177.800 - 95 D CA 51.900 - 95 D CB 41.900 - 95 D N 119.100 - 98 N HN 8.260 - 98 N HA 4.200 - 98 N C 174.300 - 98 N CA 55.000 - 98 N CB 37.300 - 98 N N 114.800 - 99 H HN 8.510 - 99 H HA 5.010 - 99 H C 175.100 - 99 H CA 54.600 - 99 H CB 28.700 - 99 H N 117.000 - 100 V HN 8.870 - 100 V HA 3.700 - 100 V C 175.900 - 100 V CA 64.000 - 100 V CB 32.500 - 100 V N 124.100 - 101 V HN 8.060 - 101 V HA 4.360 - 101 V C 173.800 - 101 V CA 60.800 - 101 V CB 35.500 - 101 V N 125.900 - 102 F HA 5.000 - 102 F C 178.700 - 102 F CA 57.600 - 102 F CB 42.900 - 103 G HN 8.940 - 103 G HA2 4.490 - 103 G HA3 4.210 - 103 G C 174.500 - 103 G CA 44.700 - 103 G N 109.600 - 104 G HN 7.710 - 104 G HA2 4.180 - 104 G HA3 4.010 - 104 G C 175.100 - 104 G CA 46.400 - 104 G N 102.800 - 105 G HN 7.050 - 105 G HA2 3.890 - 105 G HA3 3.140 - 105 G C 172.500 - 105 G CA 45.400 - 105 G N 106.500 - 106 T HN 8.280 - 106 T HA 4.700 - 106 T C 173.600 - 106 T CA 61.100 - 106 T CB 72.800 - 106 T N 119.900 - 107 K HN 8.260 - 107 K HA 4.790 - 107 K C 174.900 - 107 K CA 56.400 - 107 K CB 32.200 - 107 K CG 24.100 - 107 K N 128.900 - 108 L HN 8.950 - 108 L HA 5.390 - 108 L C 175.800 - 108 L CA 54.100 - 108 L CB 44.300 - 108 L CG 28.500 - 108 L N 133.900 - 109 T HN 8.670 - 109 T HA 4.520 - 109 T C 172.500 - 109 T CA 61.600 - 109 T CB 70.900 - 109 T N 122.900 - -S2 -2 0.835787431228 F -3 0.837076383256 M -4 0.840967045855 L -5 0.850121816547 T -6 0.864482287107 Q -8 0.884746379071 H -9 0.881736378247 S -10 0.869401931472 V -15 0.828090155437 G -16 0.847271833561 K -17 0.866817463559 T -18 0.885101176716 V -19 0.874702288491 T -20 0.872769951406 I -21 0.86914634471 S -22 0.868983973055 C -23 0.822123018774 T -25 0.749918387816 S -26 0.766252979146 S -27 0.790151586484 G -28 0.81523637021 S -29 0.818154515047 I -30 0.813356528475 A -31 0.816216135199 S -32 0.827090521741 N -33 0.849346123615 Y -34 0.869887998566 V -35 0.891713493285 Q -36 0.902625282966 W -37 0.904290759042 Y -38 0.882580986371 Q -39 0.851078872744 Q -40 0.800576344391 R -41 0.77488055001 P -42 0.749043536979 G -43 0.73997570466 S -44 0.726151303407 S -45 0.748834056203 P -46 0.792109971601 T -47 0.854842463684 T -48 0.894655789514 V -49 0.921523825461 I -50 0.931540732735 Y -51 0.926136995652 E -52 0.902915733536 D -53 0.847129521939 N -54 0.807812737652 Q -55 0.784658781162 R -56 0.759714865388 P -57 0.731235572348 S -58 0.683553448068 G -59 0.691181464113 V -60 0.71164726442 P -61 0.760612343761 D -62 0.783603456141 R -63 0.811647143093 F -64 0.840123631337 S -65 0.863854749423 G -66 0.855284527643 S -67 0.854479362016 I -68 0.847914220725 D -69 0.8512712254 S -70 0.814030854031 S -71 0.816615337252 S -72 0.836371253377 N -73 0.895530523036 S -74 0.913614072841 A -75 0.911867430622 S -76 0.887360927131 L -77 0.863727033891 T -78 0.833941069224 I -79 0.825892981932 S -80 0.830064963788 G -81 0.845908061065 L -82 0.847144656421 K -84 0.826012786185 E -85 0.822749685039 D -86 0.82654317876 E -87 0.844215077042 A -88 0.867123667824 D -89 0.896451465517 Y -90 0.907748797034 Y -91 0.90713207771 C -92 0.889056438981 Q -93 0.872240067514 S -94 0.866098072989 Y -95 0.856829163076 D -98 0.819686832719 N -99 0.801848084525 H -100 0.805558399736 V -101 0.811735707657 V -102 0.8012190603 F -103 0.787198575841 G -104 0.787170809051 G -105 0.812853138101 G -106 0.843471876535 T -107 0.864042046032 K -108 0.881404466265 L -109 0.884343473875 T - -pH -5.20 diff --git a/train_model/shifts/15277.tab b/train_model/shifts/15277.tab deleted file mode 100644 index 20d07d8..0000000 --- a/train_model/shifts/15277.tab +++ /dev/null @@ -1,696 +0,0 @@ -REMARK 102 T C 174.050 51.400 23.171 -REMARK 102 T CA 63.670 51.400 23.171 -REMARK 102 T CB 68.950 51.400 23.171 -REMARK 103 D HN 8.550 51.787 23.171 -REMARK 103 D C 175.230 51.787 23.171 -REMARK 103 D CA 55.470 51.787 23.171 -REMARK 103 D CB 41.010 51.787 23.171 -REMARK 103 D N 127.273 51.787 23.171 -REMARK 104 M HN 8.190 42.410 23.171 -REMARK 104 M C 175.610 42.410 23.171 -REMARK 104 M CA 52.440 42.410 23.171 -REMARK 104 M CB 32.720 42.410 23.171 -REMARK 104 M N 122.803 42.410 23.171 -REMARK 116 K HN 8.020 44.520 23.171 -REMARK 116 K CA 56.080 44.520 23.171 -REMARK 116 K N 125.663 44.520 23.171 -REMARK 117 G HN 8.680 49.473 23.171 -REMARK 117 G CA 45.090 49.473 23.171 -REMARK 117 G N 115.763 49.473 23.171 -REMARK 118 Q HN 8.380 48.307 23.171 -REMARK 118 Q CA 58.120 48.307 23.171 -REMARK 118 Q N 119.663 48.307 23.171 - -DATA SEQUENCE MELTLYNGEK KTFYSRPNNH DNAWLNAILQ LFRYVEEPFF DWVYSSPENL -DATA SEQUENCE TLEAIKQLED LTGLELHEGG PPALVIWNIK HLLHTGIGTA SRPSEVCVVD -DATA SEQUENCE GTDMCLADFH AGIFLKGQEH AVFACVTSNG WYAIDDEDFY PWTPDPSDVL -DATA SEQUENCE VFVPYDQEPL NGEWKAKVQR KLK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 E C 174.570 - 2 E CA 55.670 - 3 L HN 8.950 - 3 L CA 53.420 - 3 L N 127.803 - 4 T HN 8.620 - 4 T C 174.370 - 4 T CA 62.550 - 4 T N 119.663 - 5 L HN 8.980 - 5 L CA 54.600 - 5 L N 126.123 - 6 Y HN 9.840 - 6 Y C 174.440 - 6 Y CA 60.260 - 6 Y N 121.163 - 7 N HN 6.580 - 7 N C 176.490 - 7 N CA 50.590 - 7 N CB 36.940 - 7 N N 117.793 - 8 G HN 7.950 - 8 G C 173.830 - 8 G CA 45.010 - 8 G N 109.643 - 9 E HN 7.120 - 9 E C 174.690 - 9 E CA 56.110 - 9 E CB 30.550 - 9 E N 121.103 - 10 K HN 8.400 - 10 K C 176.870 - 10 K CA 54.980 - 10 K CB 34.440 - 10 K N 122.183 - 11 K HN 8.830 - 11 K C 173.900 - 11 K CA 55.710 - 11 K CB 37.170 - 11 K N 124.573 - 12 T HN 8.390 - 12 T C 172.900 - 12 T CA 61.890 - 12 T CB 69.770 - 12 T N 119.693 - 13 F HN 8.600 - 13 F CA 55.880 - 13 F CB 42.850 - 13 F N 125.103 - 14 Y HN 8.810 - 14 Y C 175.420 - 14 Y CA 54.400 - 14 Y CB 40.460 - 14 Y N 121.563 - 15 S HN 8.700 - 15 S C 172.700 - 15 S CA 59.990 - 15 S CB 64.670 - 15 S N 118.073 - 16 R HN 7.330 - 16 R CA 49.850 - 16 R N 120.473 - 17 P C 177.800 - 17 P CA 61.340 - 17 P CB 32.640 - 18 N HN 9.210 - 18 N CA 51.000 - 18 N N 120.813 - 19 N C 174.980 - 19 N CA 52.280 - 19 N CB 39.440 - 20 H HN 8.620 - 20 H CA 56.010 - 20 H N 121.423 - 21 D HN 8.840 - 21 D CA 56.040 - 21 D CB 39.530 - 21 D N 122.163 - 22 N HN 8.250 - 22 N CA 53.670 - 22 N N 105.763 - 23 A HN 8.690 - 23 A CA 55.630 - 23 A N 128.063 - 26 N C 176.360 - 26 N CA 55.860 - 27 A HN 8.290 - 27 A C 179.310 - 27 A CA 55.440 - 27 A CB 18.210 - 27 A N 120.663 - 28 I HN 6.950 - 28 I CA 66.090 - 28 I N 118.383 - 29 L HN 8.670 - 29 L C 180.080 - 29 L CA 58.280 - 29 L N 120.063 - 30 Q HN 8.100 - 30 Q C 177.780 - 30 Q CA 56.940 - 30 Q N 116.983 - 31 L HN 7.730 - 31 L CA 58.200 - 31 L N 121.033 - 32 F HN 9.100 - 32 F C 178.200 - 32 F CA 56.920 - 32 F N 118.363 - 33 R HN 7.970 - 33 R CA 57.670 - 33 R N 123.993 - 34 Y HN 8.600 - 34 Y C 177.100 - 34 Y CA 63.330 - 34 Y N 122.263 - 35 V HN 8.220 - 35 V C 174.920 - 35 V CA 60.780 - 35 V N 107.693 - 36 E HN 7.650 - 36 E C 175.220 - 36 E CA 57.190 - 36 E CB 25.240 - 36 E N 119.703 - 37 E HN 8.700 - 37 E CA 51.780 - 37 E N 123.643 - 39 F C 175.450 - 39 F CA 63.380 - 40 F HN 8.740 - 40 F CA 55.250 - 40 F N 111.683 - 41 D HN 8.550 - 41 D C 177.860 - 41 D CA 58.810 - 41 D N 126.263 - 42 W HN 7.960 - 42 W C 176.380 - 42 W CA 57.740 - 42 W N 117.403 - 43 V HN 6.370 - 43 V CA 63.730 - 43 V N 119.793 - 44 Y C 176.750 - 44 Y CA 62.280 - 45 S HN 8.260 - 45 S C 174.010 - 45 S CA 58.430 - 45 S CB 63.740 - 45 S N 108.583 - 46 S HN 6.660 - 46 S CA 55.590 - 46 S CB 64.180 - 46 S N 116.783 - 49 N C 176.330 - 49 N CA 52.650 - 50 L HN 8.390 - 50 L C 176.250 - 50 L CA 53.970 - 50 L N 128.823 - 51 T HN 7.720 - 51 T C 175.210 - 51 T CA 68.450 - 51 T N 117.133 - 52 L HN 8.550 - 52 L C 179.160 - 52 L CA 58.200 - 52 L N 119.613 - 53 E HN 8.190 - 53 E C 179.670 - 53 E CA 59.930 - 53 E N 121.733 - 54 A HN 7.970 - 54 A CA 55.380 - 54 A CB 18.140 - 54 A N 123.993 - 55 I HN 8.400 - 55 I C 177.390 - 55 I CA 67.620 - 55 I N 119.263 - 56 K HN 8.180 - 56 K C 179.010 - 56 K CA 59.610 - 56 K N 120.253 - 57 Q HN 7.970 - 57 Q CA 59.480 - 57 Q N 119.183 - 58 L HN 8.700 - 58 L C 181.210 - 58 L CA 58.130 - 58 L N 118.763 - 59 E HN 9.270 - 59 E C 179.570 - 59 E CA 60.900 - 59 E CB 29.730 - 59 E N 127.103 - 60 D HN 8.040 - 60 D C 178.930 - 60 D CA 57.520 - 60 D CB 40.670 - 60 D N 121.873 - 61 L HN 8.310 - 61 L C 179.200 - 61 L CA 57.230 - 61 L N 117.193 - 62 T HN 8.190 - 62 T C 176.090 - 62 T CA 62.780 - 62 T N 105.463 - 63 G HN 8.380 - 63 G C 173.760 - 63 G CA 46.020 - 63 G N 112.793 - 64 L HN 7.740 - 64 L C 175.860 - 64 L CA 53.800 - 64 L N 120.983 - 65 E HN 8.070 - 65 E CA 56.220 - 65 E CB 29.820 - 65 E N 121.923 - 66 L HN 10.310 - 66 L CA 54.310 - 66 L N 129.063 - 67 H HN 8.830 - 67 H CA 59.210 - 67 H CB 29.490 - 67 H N 118.163 - 68 E HN 8.760 - 68 E CA 54.440 - 68 E CB 29.870 - 68 E N 124.663 - 69 G HN 8.420 - 69 G CA 44.240 - 69 G N 111.063 - 70 G HN 7.810 - 70 G CA 44.250 - 70 G N 105.063 - 72 P CA 66.430 - 72 P CB 31.640 - 73 A HN 9.380 - 73 A CA 55.290 - 73 A CB 18.960 - 73 A N 118.663 - 74 L HN 6.570 - 74 L CA 56.690 - 74 L CB 40.900 - 74 L N 115.263 - 75 V HN 7.820 - 75 V CA 67.850 - 75 V N 120.363 - 76 I HN 7.590 - 76 I CA 65.540 - 76 I N 115.763 - 77 W HN 8.170 - 77 W C 178.040 - 77 W CA 60.560 - 77 W N 117.963 - 78 N HN 7.990 - 78 N C 176.140 - 78 N CA 55.350 - 78 N N 114.143 - 79 I HN 7.440 - 79 I C 177.490 - 79 I CA 60.960 - 79 I CB 38.540 - 79 I N 110.083 - 80 K HN 7.110 - 80 K C 176.340 - 80 K CA 59.640 - 80 K CB 32.010 - 80 K N 121.573 - 81 H HN 8.760 - 81 H C 176.020 - 81 H CA 57.650 - 81 H N 119.323 - 82 L HN 7.600 - 82 L C 176.610 - 82 L CA 53.850 - 82 L N 121.433 - 83 L HN 6.760 - 83 L CA 53.250 - 83 L N 117.243 - 84 H HN 9.810 - 84 H C 174.800 - 84 H CA 56.560 - 84 H N 123.063 - 85 T HN 7.410 - 85 T C 173.510 - 85 T CA 62.810 - 85 T CB 70.570 - 85 T N 119.293 - 86 G HN 9.320 - 86 G C 171.900 - 86 G CA 46.720 - 86 G N 117.533 - 87 I HN 7.790 - 87 I C 176.380 - 87 I CA 57.050 - 87 I N 124.723 - 88 G HN 9.000 - 88 G C 173.010 - 88 G CA 43.700 - 88 G N 117.093 - 89 T HN 8.040 - 89 T C 175.720 - 89 T CA 59.130 - 89 T N 112.743 - 90 A HN 7.320 - 90 A C 178.590 - 90 A CA 55.860 - 90 A CB 18.710 - 90 A N 120.423 - 91 S HN 8.230 - 91 S C 174.310 - 91 S CA 60.630 - 91 S CB 63.090 - 91 S N 110.233 - 92 R HN 7.410 - 92 R CA 53.020 - 92 R N 124.193 - 93 P C 177.390 - 93 P CA 64.140 - 93 P CB 34.260 - 94 S HN 6.350 - 94 S CA 55.580 - 94 S N 114.113 - 95 E HN 8.220 - 95 E C 176.150 - 95 E CA 59.880 - 95 E CB 30.570 - 95 E N 122.863 - 96 V HN 8.030 - 96 V C 174.700 - 96 V CA 60.950 - 96 V CB 34.730 - 96 V N 115.483 - 97 C HN 8.750 - 97 C CA 55.910 - 97 C N 121.393 - 106 L HN 6.870 - 106 L CA 57.160 - 106 L CB 41.400 - 106 L N 121.163 - 107 A HN 7.480 - 107 A C 177.620 - 107 A CA 52.880 - 107 A CB 18.590 - 107 A N 116.403 - 108 D HN 7.520 - 108 D C 176.810 - 108 D CA 56.060 - 108 D CB 42.790 - 108 D N 116.173 - 109 F HN 7.430 - 109 F C 171.540 - 109 F CA 55.600 - 109 F CB 41.670 - 109 F N 116.153 - 110 H HN 7.030 - 110 H C 174.350 - 110 H CA 52.400 - 110 H N 110.473 - 111 A HN 7.310 - 111 A C 176.700 - 111 A CA 51.350 - 111 A N 118.403 - 112 G HN 8.790 - 112 G C 170.260 - 112 G CA 47.320 - 112 G N 105.493 - 113 I HN 8.680 - 113 I CA 60.720 - 113 I N 118.413 - 114 F HN 9.060 - 114 F CA 55.990 - 114 F N 125.763 - 115 L HN 8.490 - 115 L CA 56.060 - 115 L N 123.063 - 122 V C 173.990 - 122 V CA 59.130 - 123 F HN 7.660 - 123 F C 172.740 - 123 F CA 55.690 - 123 F N 123.013 - 124 A HN 8.530 - 124 A C 174.690 - 124 A CA 51.140 - 124 A CB 22.720 - 124 A N 128.543 - 125 C HN 9.090 - 125 C C 172.200 - 125 C CA 55.760 - 125 C N 113.983 - 126 V HN 7.870 - 126 V C 175.690 - 126 V CA 64.310 - 126 V N 121.923 - 127 T HN 6.870 - 127 T C 177.400 - 127 T CA 59.410 - 127 T N 116.893 - 128 S HN 8.390 - 128 S C 174.510 - 128 S CA 60.670 - 128 S N 117.393 - 129 N HN 8.130 - 129 N C 174.240 - 129 N CA 52.530 - 129 N N 119.753 - 130 G HN 7.650 - 130 G C 175.750 - 130 G CA 43.600 - 130 G N 108.793 - 131 W HN 8.940 - 131 W C 177.140 - 131 W CA 60.830 - 131 W N 124.803 - 132 Y HN 9.530 - 132 Y C 174.000 - 132 Y CA 57.470 - 132 Y CB 44.250 - 132 Y N 128.603 - 133 A HN 9.040 - 133 A CA 50.220 - 133 A CB 20.660 - 133 A N 121.513 - 134 I HN 8.920 - 134 I C 175.440 - 134 I CA 62.360 - 134 I N 118.493 - 135 D HN 8.980 - 135 D CA 51.360 - 135 D N 131.493 - 136 D HN 7.790 - 136 D CA 58.780 - 136 D N 120.263 - 137 E HN 8.520 - 137 E CA 57.830 - 137 E CB 30.580 - 137 E N 124.923 - 138 D HN 8.550 - 138 D C 173.320 - 138 D CA 54.370 - 138 D CB 44.550 - 138 D N 121.863 - 139 F HN 8.600 - 139 F C 175.910 - 139 F CA 55.690 - 139 F CB 42.550 - 139 F N 120.613 - 140 Y HN 8.130 - 140 Y CA 54.700 - 140 Y N 119.713 - 141 P C 177.010 - 141 P CA 62.560 - 142 W HN 8.180 - 142 W C 172.270 - 142 W CA 58.900 - 142 W N 127.813 - 143 T HN 7.460 - 143 T CA 58.870 - 143 T CB 69.060 - 143 T N 123.573 - 146 P C 177.080 - 146 P CA 64.910 - 146 P CB 31.060 - 147 S HN 8.720 - 147 S CA 60.830 - 147 S CB 63.190 - 147 S N 116.313 - 148 D HN 8.180 - 148 D CA 53.880 - 148 D CB 42.120 - 148 D N 122.963 - 149 V HN 7.230 - 149 V CA 61.940 - 149 V N 121.963 - 150 L HN 8.370 - 150 L CA 55.300 - 150 L N 123.263 - 151 V HN 6.980 - 151 V C 174.260 - 151 V CA 59.130 - 151 V N 116.863 - 152 F HN 9.390 - 152 F C 172.420 - 152 F CA 55.310 - 152 F N 122.803 - 153 V HN 8.260 - 153 V N 122.303 - 154 P CA 62.200 - 154 P CB 33.790 - 155 Y HN 7.520 - 155 Y CA 60.540 - 155 Y N 118.163 - 156 D HN 8.970 - 156 D CA 54.500 - 156 D CB 41.370 - 156 D N 122.363 - 157 Q HN 8.560 - 157 Q CA 55.140 - 157 Q CB 29.780 - 157 Q N 122.163 - 158 E HN 8.450 - 158 E CA 54.650 - 158 E CB 29.760 - 158 E N 124.463 - 159 P C 177.060 - 159 P CA 62.990 - 160 L HN 8.520 - 160 L CA 55.080 - 160 L N 124.363 - 161 N HN 8.580 - 161 N CA 52.980 - 161 N N 120.963 - 162 G HN 8.100 - 162 G CA 45.220 - 162 G N 108.863 - -S2 -2 0.769169996247 E -3 0.774990067476 L -4 0.80116570337 T -5 0.833432922973 L -6 0.861095736414 Y -7 0.858029089142 N -8 0.793843746964 G -9 0.780584091223 E -10 0.773938522577 K -11 0.823264960225 K -12 0.831389552251 T -13 0.850332166573 F -14 0.862183434926 Y -15 0.869997793636 S -16 0.872949615401 R -17 0.841930142662 P -18 0.782851340133 N -19 0.73500412529 N -20 0.718651190447 H -21 0.754284450114 D -22 0.804338160936 N -23 0.854085800326 A -26 0.882471840672 N -27 0.892357411924 A -28 0.903533104757 I -29 0.89949540549 L -30 0.889687444418 Q -31 0.882583815557 L -32 0.892636732282 F -33 0.905288566988 R -34 0.915594721662 Y -35 0.903921753502 V -36 0.895070829562 E -37 0.897120319332 E -39 0.929792756325 F -40 0.927263897937 F -41 0.906617006208 D -42 0.867943324433 W -43 0.842606446692 V -44 0.823434773016 Y -45 0.783745758739 S -46 0.763557029964 S -49 0.790292774358 N -50 0.841449663354 L -51 0.899203551788 T -52 0.908534058263 L -53 0.916359144742 E -54 0.911949644524 A -55 0.914889437902 I -56 0.912749197989 K -57 0.919320813415 Q -58 0.926608916979 L -59 0.931913004621 E -60 0.919492582375 D -61 0.853960333042 L -62 0.79220488102 T -63 0.735692631696 G -64 0.754854954604 L -65 0.79106438702 E -66 0.850114871737 L -67 0.849922839643 H -68 0.800663971346 E -69 0.768824598982 G -70 0.776670133119 G -72 0.882971852007 P -73 0.903791820764 A -74 0.912813826273 L -75 0.91829910504 V -76 0.913161290306 I -77 0.887662950425 W -78 0.861887815296 N -79 0.845997963105 I -80 0.848712014048 K -81 0.852580129393 H -82 0.847095279422 L -83 0.841448487336 L -84 0.835367192312 H -85 0.848395808516 T -86 0.858752379669 G -87 0.867405548839 I -88 0.862504679979 G -89 0.853955113375 T -90 0.846845679577 A -91 0.825327265913 S -92 0.827072486044 R -93 0.834763317401 P -94 0.862425858694 S -95 0.866438921753 E -96 0.869362099874 V -97 0.870165345219 C -106 0.846451509129 L -107 0.864034187554 A -108 0.900719623841 D -109 0.915422267144 F -110 0.912874935987 H -111 0.900601894045 A -112 0.898720741539 G -113 0.89819802908 I -114 0.898415064825 F -115 0.769090665936 L -122 0.917940310628 V -123 0.915445555967 F -124 0.906999855115 A -125 0.905963490382 C -126 0.89305539363 V -127 0.876136571288 T -128 0.867889273239 S -129 0.878898418032 N -130 0.903079669629 G -131 0.913819132999 W -132 0.903301650303 Y -133 0.882299485443 A -134 0.868290859732 I -135 0.865718404946 D -136 0.876945694308 D -137 0.871938833496 E -138 0.867498143777 D -139 0.842381457326 F -140 0.839270442862 Y -141 0.845786894092 P -142 0.873579783097 W -143 0.878133407376 T -146 0.748821117332 P -147 0.762203543717 S -148 0.796566484306 D -149 0.842176774253 V -150 0.868217346353 L -151 0.895476216477 V -152 0.899445706299 F -153 0.899072221397 V -154 0.896876568176 P -155 0.857582289547 Y -156 0.778086110649 D -157 0.652628896256 Q -158 0.541389096364 E -159 0.447540093944 P -160 0.387407355878 L -161 0.374748601097 N -162 0.373235300557 G - -pH -7.00 diff --git a/train_model/shifts/15280.tab b/train_model/shifts/15280.tab deleted file mode 100644 index 45fb44f..0000000 --- a/train_model/shifts/15280.tab +++ /dev/null @@ -1,991 +0,0 @@ -REMARK 4 H C 178.406 34.287 18.045 -REMARK 4 H CA 58.806 34.287 18.045 -REMARK 4 H CB 30.344 34.287 18.045 -REMARK 13 D HN 8.116 30.780 18.045 -REMARK 13 D HA 4.802 30.780 18.045 -REMARK 13 D C 175.283 30.780 18.045 -REMARK 13 D CA 52.806 30.780 18.045 -REMARK 13 D CB 39.373 30.780 18.045 -REMARK 13 D N 113.480 30.780 18.045 -REMARK 14 N HN 8.083 32.487 18.045 -REMARK 14 N HA 4.358 32.487 18.045 -REMARK 14 N C 174.810 32.487 18.045 -REMARK 14 N CA 55.055 32.487 18.045 -REMARK 14 N CB 37.224 32.487 18.045 -REMARK 14 N N 114.262 32.487 18.045 -REMARK 23 K HN 8.505 34.577 18.045 -REMARK 23 K HA 4.159 34.577 18.045 -REMARK 23 K C 176.211 34.577 18.045 -REMARK 23 K CA 57.417 34.577 18.045 -REMARK 23 K CB 33.033 34.577 18.045 -REMARK 23 K CG 25.079 34.577 18.045 -REMARK 23 K N 123.135 34.577 18.045 -REMARK 24 D HN 8.681 35.803 18.045 -REMARK 24 D HA 4.381 35.803 18.045 -REMARK 24 D C 174.716 35.803 18.045 -REMARK 24 D CA 55.359 35.803 18.045 -REMARK 24 D CB 39.510 35.803 18.045 -REMARK 24 D N 115.209 35.803 18.045 -REMARK 116 K HN 9.064 31.607 18.045 -REMARK 116 K HA 3.980 31.607 18.045 -REMARK 116 K C 177.385 31.607 18.045 -REMARK 116 K CA 59.246 31.607 18.045 -REMARK 116 K CB 31.890 31.607 18.045 -REMARK 116 K CG 24.390 31.607 18.045 -REMARK 116 K N 122.179 31.607 18.045 -REMARK 117 D HN 8.634 35.360 18.045 -REMARK 117 D HA 4.895 35.360 18.045 -REMARK 117 D C 177.534 35.360 18.045 -REMARK 117 D CA 54.674 35.360 18.045 -REMARK 117 D CB 40.882 35.360 18.045 -REMARK 117 D N 117.436 35.360 18.045 -REMARK 118 G HN 8.027 30.420 18.045 -REMARK 118 G HA2 4.170 30.420 18.045 -REMARK 118 G HA3 3.278 30.420 18.045 -REMARK 118 G C 172.714 30.420 18.045 -REMARK 118 G CA 46.216 30.420 18.045 -REMARK 118 G N 107.963 30.420 18.045 - -DATA SEQUENCE MVPHTLSTLK TADNRPASVY LKKDKPTLIK FWASWcPLcL SELGQTEKWA -DATA SEQUENCE QDAKFSSANL ITVASPGFLH EKKDGDFQKW YAGLNYPKLP VVTDNGGTIA -DATA SEQUENCE QSLNISVYPS WALIGKDGDV QRIVKGSINE AQALALIRDP NADL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 5 T HN 8.007 - 5 T HA 3.910 - 5 T C 177.664 - 5 T CA 65.875 - 5 T CB 68.618 - 5 T N 116.883 - 6 L HN 8.486 - 6 L HA 3.852 - 6 L C 178.104 - 6 L CA 58.255 - 6 L CB 42.482 - 6 L CG 26.950 - 6 L N 121.567 - 7 S HN 7.436 - 7 S HA 4.071 - 7 S C 175.267 - 7 S CA 61.684 - 7 S CB 63.132 - 7 S N 110.835 - 8 T HN 7.500 - 8 T HA 4.587 - 8 T C 175.132 - 8 T CA 61.760 - 8 T CB 70.066 - 8 T N 110.448 - 9 L HN 7.193 - 9 L HA 4.738 - 9 L C 176.438 - 9 L CA 54.293 - 9 L CB 42.787 - 9 L N 122.085 - 10 K HN 8.775 - 10 K HA 5.376 - 10 K C 177.157 - 10 K CA 54.114 - 10 K CB 36.615 - 10 K CG 25.166 - 10 K N 119.804 - 11 T HN 9.303 - 11 T HA 5.455 - 11 T C 179.174 - 11 T CA 61.074 - 11 T CB 71.285 - 11 T N 108.520 - 12 A HN 8.603 - 12 A HA 4.314 - 12 A C 177.232 - 12 A CA 55.131 - 12 A CB 18.022 - 12 A N 123.487 - 15 R HN 8.166 - 15 R HA 4.765 - 15 R C 173.524 - 15 R CA 54.396 - 15 R CB 30.061 - 15 R N 119.703 - 16 P HA 4.590 - 16 P C 178.125 - 16 P CA 63.753 - 16 P CB 31.966 - 16 P CG 28.247 - 17 A HN 8.530 - 17 A HA 3.827 - 17 A C 178.387 - 17 A CA 55.131 - 17 A CB 19.394 - 17 A N 125.272 - 18 S HN 7.827 - 18 S HA 3.951 - 18 S CA 60.766 - 18 S CB 62.325 - 18 S N 108.504 - 19 V C 177.429 - 19 V CA 64.262 - 20 Y HN 7.513 - 20 Y HA 4.828 - 20 Y C 175.319 - 20 Y CA 57.140 - 20 Y CB 40.348 - 20 Y N 117.419 - 21 L HN 7.187 - 21 L HA 4.408 - 21 L C 175.884 - 21 L CA 53.302 - 21 L CB 42.482 - 21 L CG 26.005 - 21 L N 119.475 - 22 K HN 8.171 - 22 K HA 4.541 - 22 K C 178.595 - 22 K CA 55.436 - 22 K CB 32.728 - 22 K CG 25.225 - 22 K N 122.630 - 25 K HN 7.189 - 25 K HA 4.972 - 25 K C 173.788 - 25 K CA 54.092 - 25 K CB 35.538 - 25 K CG 25.221 - 25 K N 116.725 - 26 P HA 4.643 - 26 P C 175.365 - 26 P CA 62.867 - 26 P CB 33.567 - 26 P CG 26.707 - 27 T HN 9.347 - 27 T HA 5.046 - 27 T C 172.544 - 27 T CA 62.522 - 27 T CB 71.361 - 27 T N 116.485 - 28 L HN 9.200 - 28 L HA 5.350 - 28 L C 174.318 - 28 L CA 53.835 - 28 L CB 44.539 - 28 L CG 27.247 - 28 L N 130.986 - 29 I HN 9.376 - 29 I HA 4.669 - 29 I C 175.265 - 29 I CA 59.931 - 29 I CB 41.012 - 29 I N 123.169 - 30 K HN 7.899 - 30 K HA 4.119 - 30 K C 176.020 - 30 K CA 54.140 - 30 K CB 34.176 - 30 K N 125.725 - 31 F HN 9.353 - 31 F HA 5.069 - 31 F C 175.254 - 31 F CA 57.722 - 31 F CB 40.501 - 31 F N 128.456 - 32 W HN 7.781 - 32 W HA 4.196 - 32 W C 171.732 - 32 W CA 54.674 - 32 W CB 31.204 - 32 W N 115.783 - 33 A HN 6.047 - 33 A HA 3.919 - 33 A C 178.182 - 33 A CA 50.559 - 33 A CB 23.508 - 33 A N 114.630 - 34 S HN 10.179 - 34 S HA 3.994 - 34 S C 174.425 - 34 S CA 60.959 - 34 S CB 61.367 - 34 S N 118.547 - 35 W HN 6.125 - 35 W HA 4.651 - 35 W C 175.666 - 35 W CA 53.607 - 35 W CB 29.790 - 35 W N 114.871 - 36 c HN 6.946 - 36 c HA 5.359 - 36 c C 172.624 - 36 c CA 51.702 - 36 c CB 44.996 - 36 c N 123.775 - 37 P HA 4.381 - 37 P C 181.266 - 37 P CA 66.637 - 37 P CB 32.269 - 37 P CG 28.314 - 38 L HN 8.974 - 38 L HA 4.331 - 38 L C 179.564 - 38 L CA 57.645 - 38 L CB 42.177 - 38 L CG 27.342 - 38 L N 120.561 - 39 c HN 8.375 - 39 c HA 3.993 - 39 c C 178.022 - 39 c CA 63.589 - 39 c CB 33.871 - 39 c N 111.935 - 40 L HN 7.892 - 40 L HA 3.970 - 40 L C 180.536 - 40 L CA 57.645 - 40 L CB 40.653 - 40 L CG 26.986 - 40 L N 120.086 - 41 S HN 8.085 - 41 S HA 4.331 - 41 S C 176.242 - 41 S CA 61.379 - 41 S CB 62.751 - 41 S N 116.510 - 42 E HN 7.231 - 42 E HA 4.206 - 42 E C 177.621 - 42 E CA 56.468 - 42 E CB 31.966 - 42 E CG 36.202 - 42 E N 116.067 - 43 L HN 7.006 - 43 L HA 3.129 - 43 L C 177.832 - 43 L CA 59.398 - 43 L CB 39.586 - 43 L CG 25.370 - 43 L N 123.179 - 44 G HN 8.304 - 44 G HA2 3.610 - 44 G HA3 3.835 - 44 G C 177.410 - 44 G CA 47.213 - 44 G N 105.202 - 45 Q HN 7.940 - 45 Q HA 3.895 - 45 Q C 176.438 - 45 Q CA 58.331 - 45 Q CB 28.918 - 45 Q CG 34.153 - 45 Q N 123.478 - 46 T HN 7.546 - 46 T HA 2.904 - 46 T C 175.519 - 46 T CA 66.713 - 46 T CB 67.856 - 46 T N 114.337 - 47 E HN 7.996 - 47 E HA 3.446 - 47 E C 178.022 - 47 E CA 60.024 - 47 E CB 29.985 - 47 E CG 36.809 - 47 E N 121.530 - 48 K HN 7.324 - 48 K HA 4.023 - 48 K C 180.938 - 48 K CA 60.008 - 48 K CB 31.814 - 48 K N 119.119 - 49 W HN 8.195 - 49 W HA 4.407 - 49 W C 178.213 - 49 W CA 58.331 - 49 W CB 28.385 - 49 W N 121.806 - 50 A HN 7.757 - 50 A HA 4.040 - 50 A C 179.374 - 50 A CA 54.674 - 50 A CB 17.946 - 50 A N 116.063 - 51 Q HN 7.266 - 51 Q HA 4.605 - 51 Q C 175.361 - 51 Q CA 55.055 - 51 Q CB 31.966 - 51 Q CG 34.529 - 51 Q N 113.689 - 52 D HN 7.729 - 52 D HA 4.697 - 52 D C 178.783 - 52 D CA 54.674 - 52 D CB 44.082 - 52 D N 123.431 - 53 A HN 9.242 - 53 A HA 4.300 - 53 A C 181.106 - 53 A CA 55.436 - 53 A CB 18.708 - 53 A N 133.599 - 54 K HN 9.511 - 54 K HA 4.033 - 54 K C 178.191 - 54 K CA 59.550 - 54 K CB 31.814 - 54 K N 119.002 - 55 F HN 7.836 - 55 F HA 4.300 - 55 F C 176.628 - 55 F CA 58.941 - 55 F CB 39.586 - 55 F N 116.604 - 56 S HN 7.528 - 56 S HA 4.346 - 56 S C 175.128 - 56 S CA 61.684 - 56 S CB 63.665 - 56 S N 113.462 - 57 S HN 7.995 - 57 S HA 4.376 - 57 S C 172.699 - 57 S CA 59.474 - 57 S CB 63.208 - 57 S N 116.220 - 58 A HN 8.089 - 58 A HA 4.956 - 58 A C 176.692 - 58 A CA 50.406 - 58 A CB 22.823 - 58 A N 122.334 - 59 N HN 9.152 - 59 N HA 5.093 - 59 N C 174.093 - 59 N CA 52.692 - 59 N CB 39.891 - 59 N N 116.698 - 60 L HN 8.462 - 60 L HA 5.520 - 60 L C 175.762 - 60 L CA 55.359 - 60 L CB 44.234 - 60 L CG 29.484 - 60 L N 127.760 - 61 I HN 8.552 - 61 I HA 4.562 - 61 I C 173.122 - 61 I CA 58.788 - 61 I CB 43.549 - 61 I N 117.511 - 62 T HN 6.859 - 62 T HA 5.458 - 62 T C 172.256 - 62 T CA 58.932 - 62 T CB 70.371 - 62 T N 111.240 - 63 V HN 8.672 - 63 V HA 4.824 - 63 V C 174.283 - 63 V CA 60.770 - 63 V CB 35.700 - 63 V N 122.198 - 64 A HN 7.974 - 64 A HA 4.087 - 64 A C 176.839 - 64 A CA 49.187 - 64 A CB 22.289 - 64 A N 129.104 - 65 S HN 8.931 - 65 S HA 4.925 - 65 S CA 55.131 - 65 S CB 64.884 - 65 S N 118.115 - 66 P HA 4.183 - 66 P C 176.782 - 66 P CA 64.122 - 66 P CB 31.738 - 67 G HN 7.022 - 67 G HA2 3.484 - 67 G HA3 4.148 - 67 G C 173.454 - 67 G CA 45.987 - 67 G N 109.457 - 68 F HN 7.929 - 68 F HA 4.925 - 68 F C 176.248 - 68 F CA 55.845 - 68 F CB 41.034 - 68 F N 122.503 - 69 L HN 8.875 - 69 L HA 3.299 - 69 L C 176.375 - 69 L CA 55.436 - 69 L CB 39.967 - 69 L CG 24.923 - 69 L N 132.024 - 70 H HN 8.160 - 70 H HA 3.977 - 70 H C 175.826 - 70 H CA 57.645 - 70 H CB 27.013 - 70 H N 106.930 - 71 E HN 7.809 - 71 E HA 4.527 - 71 E C 175.889 - 71 E CA 56.034 - 71 E CB 30.976 - 71 E CG 35.198 - 71 E N 120.338 - 72 K HN 10.095 - 72 K HA 4.178 - 72 K C 176.659 - 72 K CA 57.874 - 72 K CB 34.938 - 72 K N 129.089 - 73 K HN 8.573 - 73 K HA 4.092 - 73 K C 176.435 - 73 K CA 56.350 - 73 K CB 33.719 - 73 K CG 25.210 - 73 K N 119.846 - 74 D HN 9.008 - 74 D HA 4.452 - 74 D C 177.811 - 74 D CA 57.493 - 74 D CB 41.491 - 74 D N 122.554 - 75 G HN 9.526 - 75 G HA2 4.612 - 75 G HA3 3.362 - 75 G C 176.440 - 75 G CA 46.597 - 75 G N 118.737 - 76 D HN 7.310 - 76 D HA 4.559 - 76 D C 180.379 - 76 D CA 57.341 - 76 D CB 40.272 - 76 D N 123.289 - 77 F HN 9.023 - 77 F HA 3.934 - 77 F C 176.440 - 77 F CA 63.665 - 77 F CB 38.291 - 77 F N 121.015 - 78 Q HN 10.253 - 78 Q HA 3.794 - 78 Q C 179.175 - 78 Q CA 62.141 - 78 Q CB 27.090 - 78 Q CG 36.477 - 78 Q N 121.105 - 79 K HN 7.704 - 79 K HA 4.122 - 79 K C 178.991 - 79 K CA 59.650 - 79 K CB 32.805 - 79 K CG 24.422 - 79 K N 120.487 - 80 W HN 7.759 - 80 W HA 4.152 - 80 W C 178.787 - 80 W CA 61.151 - 80 W CB 27.471 - 80 W N 121.020 - 81 Y HN 8.892 - 81 Y HA 2.806 - 81 Y C 177.419 - 81 Y CA 61.151 - 81 Y CB 38.291 - 81 Y N 121.070 - 82 A HN 7.513 - 82 A HA 3.958 - 82 A C 178.766 - 82 A CA 53.835 - 82 A CB 18.098 - 82 A N 119.428 - 83 G HN 7.134 - 83 G HA2 3.865 - 83 G HA3 3.453 - 83 G C 174.113 - 83 G CA 45.149 - 83 G N 102.936 - 84 L HN 7.135 - 84 L HA 4.085 - 84 L C 176.236 - 84 L CA 54.369 - 84 L CB 41.796 - 84 L CG 27.777 - 84 L N 121.828 - 85 N HN 7.454 - 85 N HA 4.691 - 85 N C 173.113 - 85 N CA 51.854 - 85 N CB 38.596 - 85 N N 117.411 - 86 Y HN 8.130 - 86 Y HA 4.795 - 86 Y C 175.174 - 86 Y CA 55.969 - 86 Y CB 37.072 - 86 Y N 119.557 - 87 P HA 4.395 - 87 P C 177.533 - 87 P CA 65.189 - 87 P CB 32.397 - 87 P CG 27.412 - 88 K HN 9.115 - 88 K HA 4.544 - 88 K C 176.032 - 88 K CA 54.674 - 88 K CB 31.738 - 88 K N 117.653 - 89 L HN 7.654 - 89 L HA 4.390 - 89 L C 174.480 - 89 L CA 52.007 - 89 L CB 44.463 - 89 L N 123.348 - 90 P HA 4.180 - 90 P C 177.553 - 90 P CA 62.576 - 90 P CB 31.890 - 90 P CG 28.401 - 91 V HN 8.521 - 91 V HA 4.242 - 91 V C 174.399 - 91 V CA 62.370 - 91 V CB 34.024 - 91 V N 129.734 - 92 V HN 8.883 - 92 V HA 4.395 - 92 V C 175.072 - 92 V CA 61.455 - 92 V CB 33.490 - 92 V N 128.277 - 93 T HN 8.580 - 93 T HA 4.940 - 93 T C 173.521 - 93 T CA 58.484 - 93 T CB 68.923 - 93 T N 114.523 - 94 D HN 8.448 - 94 D HA 4.901 - 94 D C 176.358 - 94 D CA 50.864 - 94 D CB 41.794 - 94 D N 123.879 - 95 N HN 8.340 - 95 N HA 4.544 - 95 N C 177.419 - 95 N CA 55.512 - 95 N CB 37.834 - 95 N N 124.334 - 96 G HN 9.387 - 96 G HA2 4.155 - 96 G HA3 3.423 - 96 G C 175.442 - 96 G CA 45.225 - 96 G N 115.983 - 97 G HN 8.645 - 97 G HA2 2.695 - 97 G HA3 3.499 - 97 G C 173.987 - 97 G CA 47.968 - 97 G N 109.758 - 98 T HN 7.380 - 98 T HA 3.599 - 98 T C 178.613 - 98 T CA 66.484 - 98 T CB 68.313 - 98 T N 113.603 - 99 I HN 10.546 - 99 I HA 3.583 - 99 I C 178.979 - 99 I CA 65.646 - 99 I CB 37.148 - 99 I N 127.138 - 100 A HN 9.209 - 100 A HA 3.248 - 100 A C 180.732 - 100 A CA 55.817 - 100 A CB 17.336 - 100 A N 124.587 - 101 Q HN 8.170 - 101 Q HA 4.117 - 101 Q C 180.531 - 101 Q CA 59.550 - 101 Q CB 29.985 - 101 Q N 114.649 - 102 S HN 7.530 - 102 S HA 4.231 - 102 S C 175.672 - 102 S CA 61.608 - 102 S CB 62.903 - 102 S N 117.622 - 103 L HN 7.415 - 103 L HA 4.314 - 103 L C 175.786 - 103 L CA 54.687 - 103 L CB 41.684 - 103 L N 119.859 - 104 N HN 7.707 - 104 N HA 4.299 - 104 N C 174.809 - 104 N CA 54.216 - 104 N CB 37.300 - 104 N N 116.343 - 105 I HN 8.069 - 105 I HA 3.967 - 105 I C 176.144 - 105 I CA 60.465 - 105 I CB 36.843 - 105 I N 119.711 - 106 S HA 3.583 - 106 S C 172.736 - 106 S CA 57.372 - 106 S CB 64.782 - 107 V HN 7.036 - 107 V HA 4.274 - 107 V C 173.887 - 107 V CA 60.236 - 107 V CB 35.472 - 107 V N 118.886 - 108 Y HN 8.582 - 108 Y HA 5.284 - 108 Y C 175.279 - 108 Y CA 52.540 - 108 Y CB 40.729 - 108 Y N 121.646 - 109 P HA 5.256 - 109 P C 177.059 - 109 P CA 63.471 - 109 P CB 35.175 - 109 P CG 24.944 - 110 S HN 7.938 - 110 S HA 5.552 - 110 S C 175.749 - 110 S CA 60.693 - 110 S CB 70.371 - 110 S N 113.284 - 111 W HN 9.911 - 111 W HA 6.282 - 111 W C 175.467 - 111 W CA 56.045 - 111 W CB 32.957 - 111 W N 123.415 - 112 A HN 9.699 - 112 A HA 5.672 - 112 A C 174.677 - 112 A CA 50.406 - 112 A CB 24.042 - 112 A N 121.570 - 113 L HN 9.074 - 113 L HA 5.375 - 113 L C 174.790 - 113 L CA 53.454 - 113 L CB 45.530 - 113 L CG 27.738 - 113 L N 123.926 - 114 I HN 9.619 - 114 I HA 4.869 - 114 I C 176.633 - 114 I CA 57.645 - 114 I CB 37.910 - 114 I N 129.353 - 115 G HN 9.280 - 115 G HA2 4.048 - 115 G HA3 4.048 - 115 G C 177.196 - 115 G CA 45.301 - 115 G N 112.420 - 119 D HN 9.266 - 119 D HA 4.589 - 119 D C 176.362 - 119 D CA 52.464 - 119 D CB 39.739 - 119 D N 117.293 - 120 V HN 8.854 - 120 V HA 4.010 - 120 V C 176.931 - 120 V CA 64.198 - 120 V CB 31.128 - 120 V N 124.260 - 121 Q HN 9.015 - 121 Q HA 4.514 - 121 Q C 176.722 - 121 Q CA 57.112 - 121 Q CB 30.747 - 121 Q N 128.261 - 122 R HN 7.506 - 122 R HA 4.571 - 122 R C 174.125 - 122 R CA 55.435 - 122 R CB 34.113 - 122 R N 117.173 - 123 I HN 8.635 - 123 I HA 5.047 - 123 I C 176.052 - 123 I CA 60.846 - 123 I CB 40.424 - 123 I N 126.361 - 124 V HN 9.769 - 124 V HA 4.388 - 124 V C 175.067 - 124 V CA 61.484 - 124 V CB 35.167 - 124 V N 130.000 - 125 K HN 8.641 - 125 K HA 4.925 - 125 K C 177.392 - 125 K CA 56.198 - 125 K CB 33.079 - 125 K N 128.199 - 126 G HN 8.225 - 126 G HA2 4.292 - 126 G HA3 3.804 - 126 G C 171.611 - 126 G CA 44.844 - 126 G N 115.401 - 127 S HN 7.689 - 127 S HA 4.637 - 127 S C 176.324 - 127 S CA 59.398 - 127 S CB 63.513 - 127 S N 108.731 - 128 I HN 7.797 - 128 I HA 4.895 - 128 I C 175.088 - 128 I CA 59.550 - 128 I CB 41.110 - 128 I N 116.827 - 129 N HN 8.704 - 129 N HA 5.093 - 129 N C 175.193 - 129 N CA 50.711 - 129 N CB 39.662 - 129 N N 119.729 - 130 E HN 8.388 - 130 E HA 2.694 - 130 E C 177.078 - 130 E CA 60.389 - 130 E CB 30.823 - 130 E CG 36.379 - 130 E N 119.092 - 131 A HN 7.728 - 131 A HA 3.858 - 131 A C 182.105 - 131 A CA 55.055 - 131 A CB 18.098 - 131 A N 119.606 - 132 Q HN 8.258 - 132 Q HA 3.876 - 132 Q C 177.413 - 132 Q CA 58.331 - 132 Q CB 29.604 - 132 Q CG 34.691 - 132 Q N 119.147 - 133 A HN 8.025 - 133 A HA 3.477 - 133 A C 179.193 - 133 A CA 55.588 - 133 A CB 18.022 - 133 A N 121.576 - 134 L HN 7.781 - 134 L HA 3.567 - 134 L C 180.178 - 134 L CA 57.188 - 134 L CB 41.415 - 134 L CG 26.502 - 134 L N 115.164 - 135 A HN 7.637 - 135 A HA 3.891 - 135 A C 180.283 - 135 A CA 55.131 - 135 A CB 17.946 - 135 A N 122.276 - 136 L HN 7.637 - 136 L HA 4.124 - 136 L C 177.748 - 136 L CA 56.731 - 136 L CB 42.558 - 136 L N 118.360 - 137 I HN 7.146 - 137 I HA 3.655 - 137 I C 178.293 - 137 I CA 64.427 - 137 I CB 38.062 - 137 I N 111.890 - 138 R HN 7.187 - 138 R HA 4.158 - 138 R C 177.015 - 138 R CA 57.950 - 138 R CB 30.900 - 138 R CG 27.430 - 138 R N 120.106 - 139 D HN 8.076 - 139 D HA 4.940 - 139 D C 173.371 - 139 D CA 51.092 - 139 D CB 42.710 - 139 D N 119.215 - 141 N C 175.842 - 141 N CA 52.298 - 141 N CB 39.123 - 142 A HN 7.683 - 142 A HA 3.931 - 142 A C 177.727 - 142 A CA 53.378 - 142 A CB 19.470 - 142 A N 123.347 - 143 D HN 8.307 - 143 D HA 4.666 - 143 D C 175.465 - 143 D CA 54.597 - 143 D CB 40.958 - 143 D N 121.617 - 144 L HN 8.078 - 144 L HA 4.188 - 144 L C 182.943 - 144 L CA 56.426 - 144 L CB 43.168 - 144 L CG 31.893 - 144 L N 130.098 - -S2 -5 0.892945435005 T -6 0.870797204462 L -7 0.844278272174 S -8 0.827321243724 T -9 0.850406454362 L -10 0.877466935047 K -11 0.885001938382 T -12 0.813059645171 A -15 0.68072862358 R -16 0.722799160131 P -17 0.793184487527 A -18 0.844228035778 S -19 0.859343936262 V -20 0.84796974286 Y -21 0.836398258997 L -22 0.823948657945 K -25 0.843143617464 K -26 0.864280671981 P -27 0.888056609046 T -28 0.894122996715 L -29 0.861907256607 I -30 0.846878373914 K -31 0.853066466968 F -32 0.886971170452 W -33 0.899050138347 A -34 0.905188180386 S -35 0.910671281671 W -36 0.918202150971 C -37 0.916191067399 P -38 0.910929223367 L -39 0.908562336099 C -40 0.889417073265 L -41 0.878664851836 S -42 0.87012771725 E -43 0.878163342798 L -44 0.88343956027 G -45 0.895078337692 Q -46 0.912758553475 T -47 0.915893352256 E -48 0.90425662379 K -49 0.872338877634 W -50 0.863473236531 A -51 0.863659718465 Q -52 0.882323426683 D -53 0.880854398408 A -54 0.86599437019 K -55 0.827405681997 F -56 0.815843112559 S -57 0.807506296384 S -58 0.838505693924 A -59 0.855772497807 N -60 0.892759082517 L -61 0.907820595888 I -62 0.914237492595 T -63 0.8896715538 V -64 0.846352546591 A -65 0.801924126172 S -66 0.7720122248 P -67 0.77881159919 G -68 0.813468882653 F -69 0.846852818786 L -70 0.850368930754 H -71 0.775622306655 E -72 0.769515544222 K -73 0.785286730487 K -74 0.878019462025 D -75 0.912183826032 G -76 0.931004507154 D -77 0.927648286458 F -78 0.924446058089 Q -79 0.91800101437 K -80 0.914047887147 W -81 0.891334658985 Y -82 0.825595336539 A -83 0.769530103694 G -84 0.734777135888 L -85 0.732328627084 N -86 0.740183747743 Y -87 0.742455109436 P -88 0.748931161689 K -89 0.746444371786 L -90 0.763338229123 P -91 0.795234910595 V -92 0.829763268882 V -93 0.847957707681 T -94 0.841660216484 D -95 0.847643929386 N -96 0.8647594196 G -97 0.899330654064 G -98 0.925417212836 T -99 0.93612638923 I -100 0.929772807767 A -101 0.903035084896 Q -102 0.858438166713 S -103 0.801938112974 L -104 0.783864980385 N -105 0.792590779197 I -106 0.840297772429 S -107 0.866039977798 V -108 0.889706496704 Y -109 0.897464832332 P -110 0.917808173927 S -111 0.931708920995 W -112 0.941873353645 A -113 0.927558021113 L -114 0.894782610998 I -115 0.835589403339 G -119 0.728890114014 D -120 0.754255971744 V -121 0.79154226284 Q -122 0.83131285665 R -123 0.840860265971 I -124 0.834043506319 V -125 0.810700161837 K -126 0.815297858489 G -127 0.825557952809 S -128 0.86478606077 I -129 0.887803459416 N -130 0.91242793993 E -131 0.910484811315 A -132 0.904025209743 Q -133 0.90087038946 A -134 0.890502750227 L -135 0.881943499052 A -136 0.862874642304 L -137 0.852831708187 I -138 0.800753921225 R -139 0.725895493251 D -141 0.617770831274 N -142 0.578905389047 A -143 0.543016014114 D -144 0.516469122653 L - -pH -7.00 diff --git a/train_model/shifts/15281.tab b/train_model/shifts/15281.tab deleted file mode 100644 index 611c6d8..0000000 --- a/train_model/shifts/15281.tab +++ /dev/null @@ -1,847 +0,0 @@ -REMARK 65 P HA 4.440 28.380 17.156 -REMARK 65 P C 177.332 28.380 17.156 -REMARK 65 P CA 64.973 28.380 17.156 -REMARK 65 P CB 31.341 28.380 17.156 -REMARK 65 P CG 27.934 28.380 17.156 -REMARK 67 G HN 7.733 27.830 17.156 -REMARK 67 G HA2 4.018 27.830 17.156 -REMARK 67 G HA3 3.909 27.830 17.156 -REMARK 67 G C 175.925 27.830 17.156 -REMARK 67 G CA 46.054 27.830 17.156 -REMARK 67 G N 104.242 27.830 17.156 -REMARK 68 E HN 8.887 28.843 17.156 -REMARK 68 E HA 4.219 28.843 17.156 -REMARK 68 E C 176.314 28.843 17.156 -REMARK 68 E CA 57.652 28.843 17.156 -REMARK 68 E CB 29.306 28.843 17.156 -REMARK 68 E CG 36.431 28.843 17.156 -REMARK 68 E N 121.253 28.843 17.156 -REMARK 115 L HN 7.764 30.570 17.156 -REMARK 115 L HA 4.146 30.570 17.156 -REMARK 115 L C 177.819 30.570 17.156 -REMARK 115 L CA 55.771 30.570 17.156 -REMARK 115 L CB 42.000 30.570 17.156 -REMARK 115 L CG 26.714 30.570 17.156 -REMARK 115 L N 119.576 30.570 17.156 - -DATA SEQUENCE MTLIYKILSR AEWDAAKAQG RFEGSAVDLA DGFIHLSAGE QAQETAAKWF -DATA SEQUENCE RGQANLVLLA VEAEPLGEDL KWEASRGGAR FPHLYRPLLV SEVTREADLD -DATA SEQUENCE LDADGVPQLG DHLALEHHHH HH - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M CA 55.065 - 1 M CB 31.572 - 1 M CG 33.129 - 2 T HA 3.833 - 2 T C 170.665 - 2 T CA 62.154 - 2 T CB 69.580 - 3 L HN 9.068 - 3 L HA 4.887 - 3 L C 175.859 - 3 L CA 54.426 - 3 L CB 43.222 - 3 L CG 26.616 - 3 L N 129.030 - 4 I HN 8.897 - 4 I HA 4.753 - 4 I C 174.211 - 4 I CA 59.998 - 4 I CB 41.129 - 4 I N 115.702 - 5 Y HN 9.050 - 5 Y HA 5.770 - 5 Y C 175.987 - 5 Y CA 57.923 - 5 Y CB 42.963 - 5 Y N 114.414 - 6 K HN 8.858 - 6 K HA 4.813 - 6 K C 172.801 - 6 K CA 52.969 - 6 K CB 37.109 - 6 K CG 24.694 - 6 K N 121.597 - 7 I HN 8.277 - 7 I HA 4.702 - 7 I C 173.742 - 7 I CA 60.340 - 7 I CB 38.941 - 7 I N 128.212 - 8 L HN 8.627 - 8 L HA 4.757 - 8 L C 173.661 - 8 L CA 54.530 - 8 L CB 43.617 - 8 L CG 26.824 - 8 L N 126.590 - 9 S HN 8.546 - 9 S HA 4.765 - 9 S C 175.160 - 9 S CA 58.520 - 9 S CB 65.227 - 9 S N 115.543 - 10 R HN 9.080 - 10 R HA 4.037 - 10 R C 177.847 - 10 R CA 59.210 - 10 R CB 28.776 - 10 R CG 25.745 - 10 R N 123.688 - 11 A HN 8.753 - 11 A HA 4.248 - 11 A C 181.848 - 11 A CA 55.483 - 11 A CB 18.209 - 11 A N 119.698 - 12 E HN 7.957 - 12 E HA 4.183 - 12 E C 179.576 - 12 E CA 59.103 - 12 E CB 31.077 - 12 E CG 37.995 - 12 E N 118.210 - 13 W HN 8.585 - 13 W HA 4.937 - 13 W C 176.827 - 13 W CA 57.845 - 13 W CB 31.010 - 13 W N 123.646 - 14 D HN 9.260 - 14 D HA 4.048 - 14 D C 180.120 - 14 D CA 57.767 - 14 D CB 39.467 - 14 D N 120.253 - 15 A HN 7.599 - 15 A HA 4.163 - 15 A C 180.115 - 15 A CA 55.016 - 15 A CB 17.871 - 15 A N 122.164 - 16 A HN 7.944 - 16 A HA 4.334 - 16 A C 180.101 - 16 A CA 54.659 - 16 A CB 19.107 - 16 A N 122.526 - 17 K HN 8.317 - 17 K HA 3.462 - 17 K C 179.126 - 17 K CA 60.077 - 17 K CB 31.431 - 17 K CG 25.304 - 17 K N 117.572 - 18 A HN 7.296 - 18 A HA 4.100 - 18 A C 178.940 - 18 A CA 54.513 - 18 A CB 18.132 - 18 A N 119.644 - 19 Q HN 7.443 - 19 Q HA 4.535 - 19 Q C 176.607 - 19 Q CA 55.755 - 19 Q CB 30.075 - 19 Q CG 33.449 - 19 Q N 113.538 - 20 G HN 8.277 - 20 G HA2 4.450 - 20 G HA3 3.627 - 20 G C 174.006 - 20 G CA 45.567 - 20 G N 108.233 - 21 R HN 7.786 - 21 R HA 5.123 - 21 R C 171.553 - 21 R CA 54.882 - 21 R CB 32.114 - 21 R CG 25.655 - 21 R N 116.837 - 22 F HN 9.821 - 22 F HA 5.185 - 22 F C 173.825 - 22 F CA 54.913 - 22 F CB 41.568 - 22 F N 121.680 - 23 E HN 9.053 - 23 E HA 3.893 - 23 E C 174.856 - 23 E CA 56.781 - 23 E CB 29.990 - 23 E CG 37.296 - 23 E N 125.059 - 24 G HA2 4.212 - 24 G HA3 3.112 - 24 G C 173.311 - 24 G CA 45.104 - 25 S HN 9.877 - 25 S HA 4.884 - 25 S C 173.788 - 25 S CA 57.549 - 25 S CB 65.383 - 25 S N 121.073 - 26 A HN 9.097 - 26 A HA 3.964 - 26 A C 181.102 - 26 A CA 56.670 - 26 A CB 17.927 - 26 A N 123.398 - 27 V HN 7.928 - 27 V HA 3.593 - 27 V C 176.628 - 27 V CA 65.257 - 27 V CB 31.688 - 27 V N 117.697 - 28 D HN 6.927 - 28 D HA 4.512 - 28 D C 178.402 - 28 D CA 56.586 - 28 D CB 41.317 - 28 D N 121.516 - 29 L HN 8.309 - 29 L HA 3.764 - 29 L C 180.093 - 29 L CA 57.091 - 29 L CB 41.418 - 29 L CG 26.923 - 29 L N 118.648 - 30 A HN 7.458 - 30 A HA 4.000 - 30 A C 179.371 - 30 A CA 54.526 - 30 A CB 18.102 - 30 A N 120.814 - 31 D HN 7.682 - 31 D HA 4.410 - 31 D C 176.610 - 31 D CA 55.271 - 31 D CB 40.083 - 31 D N 117.191 - 32 G HN 7.909 - 32 G HA2 4.090 - 32 G HA3 3.597 - 32 G C 173.168 - 32 G CA 45.112 - 32 G N 106.983 - 33 F HN 7.233 - 33 F HA 4.212 - 33 F C 171.389 - 33 F CA 55.383 - 33 F CB 37.177 - 33 F N 115.364 - 34 I HN 8.637 - 34 I HA 3.817 - 34 I C 177.018 - 34 I CA 60.724 - 34 I CB 39.266 - 34 I N 114.086 - 35 H HN 9.203 - 35 H HA 4.448 - 35 H C 175.740 - 35 H CA 57.757 - 35 H CB 29.758 - 35 H N 127.988 - 36 L HN 8.454 - 36 L HA 5.190 - 36 L C 174.813 - 36 L CA 56.019 - 36 L CB 44.541 - 36 L CG 28.502 - 36 L N 126.075 - 37 S HN 9.128 - 37 S HA 5.277 - 37 S C 174.433 - 37 S CA 57.990 - 37 S CB 66.778 - 37 S N 112.795 - 38 A HN 9.665 - 38 A HA 4.973 - 38 A C 179.640 - 38 A CA 52.303 - 38 A CB 19.350 - 38 A N 127.103 - 39 G HN 10.159 - 39 G HA2 4.249 - 39 G HA3 3.720 - 39 G C 176.229 - 39 G CA 49.163 - 39 G N 112.007 - 40 E HN 9.367 - 40 E HA 4.234 - 40 E C 176.417 - 40 E CA 58.622 - 40 E CB 28.796 - 40 E CG 36.464 - 40 E N 117.243 - 41 Q HN 7.503 - 41 Q HA 4.752 - 41 Q C 177.730 - 41 Q CA 55.626 - 41 Q CB 30.653 - 41 Q CG 33.639 - 41 Q N 115.837 - 42 A HN 7.519 - 42 A HA 3.927 - 42 A C 177.826 - 42 A CA 56.706 - 42 A CB 18.247 - 42 A N 123.105 - 43 Q HN 9.203 - 43 Q HA 3.942 - 43 Q C 177.913 - 43 Q CA 58.678 - 43 Q CB 28.815 - 43 Q CG 33.976 - 43 Q N 118.650 - 44 E HN 8.611 - 44 E HA 4.207 - 44 E C 179.090 - 44 E CA 59.246 - 44 E CB 28.850 - 44 E CG 36.457 - 44 E N 122.042 - 45 T HN 8.292 - 45 T HA 4.123 - 45 T C 176.228 - 45 T CA 66.902 - 45 T CB 68.949 - 45 T N 117.583 - 46 A HN 8.275 - 46 A HA 4.255 - 46 A C 178.630 - 46 A CA 55.406 - 46 A CB 18.482 - 46 A N 123.184 - 47 A HN 8.066 - 47 A HA 3.953 - 47 A C 178.552 - 47 A CA 55.030 - 47 A CB 18.899 - 47 A N 117.129 - 48 K HN 8.089 - 48 K HA 3.936 - 48 K C 179.130 - 48 K CA 58.560 - 48 K CB 33.122 - 48 K CG 24.793 - 48 K N 115.322 - 49 W HN 7.978 - 49 W HA 4.807 - 49 W C 176.923 - 49 W CA 57.157 - 49 W CB 31.461 - 49 W N 114.492 - 50 F HN 7.740 - 50 F HA 4.925 - 50 F C 174.160 - 50 F CA 57.772 - 50 F CB 39.610 - 50 F N 116.540 - 51 R HN 7.389 - 51 R HA 4.198 - 51 R C 179.130 - 51 R CA 58.224 - 51 R CB 30.032 - 51 R CG 27.926 - 51 R N 119.136 - 52 G HN 10.264 - 52 G HA2 4.180 - 52 G HA3 3.745 - 52 G C 173.980 - 52 G CA 45.517 - 52 G N 114.192 - 53 Q HN 7.597 - 53 Q HA 4.437 - 53 Q C 172.934 - 53 Q CA 56.280 - 53 Q CB 29.123 - 53 Q CG 33.921 - 53 Q N 120.438 - 54 A HN 8.190 - 54 A HA 4.344 - 54 A C 177.278 - 54 A CA 51.377 - 54 A CB 20.525 - 54 A N 124.528 - 55 N HN 8.903 - 55 N HA 4.598 - 55 N C 174.075 - 55 N CA 53.986 - 55 N CB 37.654 - 55 N CG 178.754 - 55 N N 113.776 - 56 L HN 8.543 - 56 L HA 4.677 - 56 L C 176.806 - 56 L CA 54.383 - 56 L CB 45.328 - 56 L CG 25.890 - 56 L N 117.411 - 57 V HN 9.207 - 57 V HA 4.633 - 57 V C 172.465 - 57 V CA 59.970 - 57 V CB 35.376 - 57 V N 121.448 - 58 L HN 8.855 - 58 L HA 4.763 - 58 L C 175.349 - 58 L CA 52.286 - 58 L CB 46.390 - 58 L CG 26.930 - 58 L N 124.476 - 59 L HN 9.265 - 59 L HA 4.714 - 59 L C 175.262 - 59 L CA 52.753 - 59 L CB 42.431 - 59 L CG 24.912 - 59 L N 125.973 - 60 A HN 8.331 - 60 A HA 4.739 - 60 A C 175.631 - 60 A CA 50.320 - 60 A CB 21.744 - 60 A N 124.617 - 61 V HN 8.944 - 61 V HA 4.244 - 61 V C 174.674 - 61 V CA 60.770 - 61 V CB 36.636 - 61 V N 124.079 - 62 E HN 8.490 - 62 E HA 4.551 - 62 E C 177.700 - 62 E CA 56.879 - 62 E CB 29.372 - 62 E CG 35.511 - 62 E N 127.752 - 63 A HN 9.173 - 63 A HA 3.991 - 63 A C 180.311 - 63 A CA 54.850 - 63 A CB 19.495 - 63 A N 127.466 - 64 E HN 9.571 - 64 E HA 4.146 - 64 E C 177.102 - 64 E CA 63.532 - 64 E CB 25.742 - 64 E CG 38.226 - 64 E N 120.368 - 66 L HN 7.412 - 66 L HA 4.023 - 66 L C 178.533 - 66 L CA 55.861 - 66 L CB 41.349 - 66 L CG 26.349 - 66 L N 114.991 - 69 D HN 7.630 - 69 D HA 4.587 - 69 D C 174.665 - 69 D CA 56.078 - 69 D CB 41.572 - 69 D N 116.486 - 70 L HN 7.433 - 70 L HA 4.854 - 70 L C 174.259 - 70 L CA 53.281 - 70 L CB 43.024 - 70 L CG 27.067 - 70 L N 121.585 - 71 K HN 9.114 - 71 K HA 4.724 - 71 K C 175.146 - 71 K CA 54.024 - 71 K CB 35.469 - 71 K CG 25.046 - 71 K N 126.179 - 72 W HN 8.981 - 72 W HA 4.720 - 72 W C 176.394 - 72 W CA 55.876 - 72 W CB 27.789 - 72 W N 125.904 - 73 E HN 8.558 - 73 E HA 4.762 - 73 E C 175.459 - 73 E CA 55.208 - 73 E CB 32.615 - 73 E CG 37.218 - 73 E N 123.290 - 74 A HN 8.962 - 74 A HA 4.738 - 74 A C 177.803 - 74 A CA 52.246 - 74 A CB 20.070 - 74 A N 127.315 - 75 S HN 8.762 - 75 S HA 4.850 - 75 S C 176.080 - 75 S CA 56.954 - 75 S CB 65.244 - 75 S N 117.745 - 76 R HA 4.193 - 76 R CA 58.895 - 76 R CB 29.877 - 76 R CG 27.326 - 77 G C 175.277 - 78 G HN 8.045 - 78 G HA2 4.390 - 78 G HA3 3.786 - 78 G C 173.503 - 78 G CA 45.296 - 78 G N 110.323 - 79 A HN 7.879 - 79 A HA 4.357 - 79 A C 176.674 - 79 A CA 52.151 - 79 A CB 20.171 - 79 A N 123.865 - 80 R HN 8.375 - 80 R HA 4.629 - 80 R C 175.713 - 80 R CA 55.622 - 80 R CB 32.074 - 80 R CG 28.075 - 80 R N 119.145 - 81 F HN 8.722 - 81 F HA 5.156 - 81 F C 172.806 - 81 F CA 54.950 - 81 F CB 42.240 - 81 F N 123.774 - 82 P HA 3.635 - 82 P C 174.511 - 82 P CA 61.347 - 82 P CB 29.495 - 82 P CG 26.047 - 83 H HN 8.831 - 83 H HA 5.330 - 83 H C 172.952 - 83 H CA 50.700 - 83 H CB 33.238 - 83 H N 124.483 - 84 L HN 9.063 - 84 L HA 5.163 - 84 L C 176.699 - 84 L CA 53.829 - 84 L CB 45.366 - 84 L CG 27.035 - 84 L N 125.218 - 85 Y HN 9.058 - 85 Y HA 4.508 - 85 Y C 173.624 - 85 Y CA 60.034 - 85 Y CB 36.073 - 85 Y N 131.339 - 86 R HN 7.432 - 86 R HA 4.682 - 86 R C 171.917 - 86 R CA 54.953 - 86 R CB 28.209 - 86 R CG 25.124 - 86 R N 114.399 - 87 P HA 4.303 - 87 P C 175.771 - 87 P CA 63.497 - 87 P CB 32.253 - 87 P CG 27.829 - 88 L HN 8.095 - 88 L HA 4.286 - 88 L C 175.946 - 88 L CA 53.675 - 88 L CB 45.548 - 88 L CG 26.272 - 88 L N 125.942 - 89 L HN 9.224 - 89 L HA 4.561 - 89 L C 179.295 - 89 L CA 55.212 - 89 L CB 41.460 - 89 L CG 27.145 - 89 L N 128.295 - 90 V HN 7.665 - 90 V HA 3.785 - 90 V C 178.510 - 90 V CA 66.833 - 90 V CB 31.330 - 90 V N 122.696 - 91 S HN 8.134 - 91 S HA 4.280 - 91 S C 175.328 - 91 S CA 59.822 - 91 S CB 62.512 - 91 S N 112.443 - 92 E HN 7.598 - 92 E HA 4.221 - 92 E C 175.722 - 92 E CA 56.594 - 92 E CB 29.511 - 92 E CG 38.193 - 92 E N 120.359 - 93 V HN 7.486 - 93 V HA 4.046 - 93 V C 176.093 - 93 V CA 63.242 - 93 V CB 32.306 - 93 V N 121.222 - 94 T HN 9.003 - 94 T HA 4.264 - 94 T C 174.664 - 94 T CA 64.438 - 94 T CB 69.317 - 94 T N 124.794 - 95 R HN 7.514 - 95 R HA 4.646 - 95 R C 172.989 - 95 R CA 55.872 - 95 R CB 33.789 - 95 R CG 27.594 - 95 R N 118.660 - 96 E HN 8.545 - 96 E HA 5.329 - 96 E C 174.480 - 96 E CA 53.415 - 96 E CB 33.592 - 96 E CG 35.515 - 96 E N 121.828 - 97 A HN 8.276 - 97 A HA 4.537 - 97 A C 175.233 - 97 A CA 51.368 - 97 A CB 22.101 - 97 A N 123.211 - 98 D HN 8.399 - 98 D HA 4.850 - 98 D C 176.085 - 98 D CA 54.824 - 98 D CB 41.694 - 98 D N 122.093 - 99 L HN 7.854 - 99 L HA 4.766 - 99 L C 176.250 - 99 L CA 53.544 - 99 L CB 44.229 - 99 L CG 25.957 - 99 L N 120.272 - 100 D HN 9.215 - 100 D HA 4.935 - 100 D C 174.956 - 100 D CA 52.684 - 100 D CB 43.362 - 100 D N 123.325 - 101 L HN 8.526 - 101 L HA 4.639 - 101 L C 178.204 - 101 L CA 53.490 - 101 L CB 44.374 - 101 L CG 26.790 - 101 L N 118.539 - 102 D HN 8.029 - 102 D HA 4.615 - 102 D C 178.176 - 102 D CA 52.297 - 102 D CB 41.108 - 102 D N 121.008 - 103 A HN 8.384 - 103 A HA 4.099 - 103 A C 178.527 - 103 A CA 54.648 - 103 A CB 18.604 - 103 A N 120.139 - 104 D HN 8.033 - 104 D HA 4.811 - 104 D C 176.113 - 104 D CA 54.077 - 104 D CB 41.899 - 104 D N 116.590 - 105 G HN 8.196 - 105 G HA2 4.293 - 105 G HA3 3.657 - 105 G C 173.635 - 105 G CA 45.741 - 105 G N 107.882 - 106 V HN 8.886 - 106 V HA 4.082 - 106 V C 175.529 - 106 V CA 61.360 - 106 V CB 32.373 - 106 V N 125.585 - 107 P HA 4.737 - 107 P C 176.029 - 107 P CA 62.674 - 107 P CB 31.789 - 107 P CG 28.235 - 108 Q HN 8.563 - 108 Q HA 4.498 - 108 Q C 176.218 - 108 Q CA 54.901 - 108 Q CB 29.514 - 108 Q CG 33.990 - 108 Q N 122.641 - 109 L HN 8.853 - 109 L HA 4.330 - 109 L C 178.151 - 109 L CA 56.522 - 109 L CB 41.883 - 109 L CG 29.942 - 109 L N 125.974 - 110 G HN 8.809 - 110 G HA2 3.952 - 110 G HA3 3.551 - 110 G C 176.002 - 110 G CA 48.748 - 110 G N 109.442 - 111 D HN 8.674 - 111 D HA 4.317 - 111 D C 177.159 - 111 D CA 56.239 - 111 D CB 39.791 - 111 D N 119.503 - 112 H HN 7.471 - 112 H HA 4.481 - 112 H C 177.121 - 112 H CA 56.692 - 112 H CB 31.648 - 112 H N 116.681 - 113 L HN 7.526 - 113 L HA 4.148 - 113 L C 177.363 - 113 L CA 55.509 - 113 L CB 42.009 - 113 L CG 26.065 - 113 L N 118.976 - 114 A HN 7.648 - 114 A HA 4.227 - 114 A C 177.692 - 114 A CA 52.828 - 114 A CB 18.497 - 114 A N 121.893 - 116 E HN 8.095 - 116 E HA 4.145 - 116 E C 176.361 - 116 E CA 56.975 - 116 E CB 30.137 - 116 E CG 36.209 - 116 E N 119.657 - -S2 -1 0.882259735082 M -2 0.884329019484 T -3 0.890585211802 L -4 0.901204757122 I -5 0.910794856037 Y -6 0.91372600162 K -7 0.884442800644 I -8 0.852448735736 L -9 0.834270948759 S -10 0.850780848777 R -11 0.863584444283 A -12 0.879263090541 E -13 0.877294753893 W -14 0.890245177607 D -15 0.884444724219 A -16 0.883085474963 A -17 0.873975737744 K -18 0.835617904094 A -19 0.820686638039 Q -20 0.823460388606 G -21 0.867548970312 R -22 0.878164396446 F -23 0.861789855625 E -24 0.85663278529 G -25 0.862866820507 S -26 0.887291954405 A -27 0.889509542847 V -28 0.894486848362 D -29 0.881323664751 L -30 0.851985520436 A -31 0.840828866938 D -32 0.83603045661 G -33 0.863156893655 F -34 0.862933826958 I -35 0.869594767166 H -36 0.86128046272 L -37 0.864932827127 S -38 0.864452961409 A -39 0.869048479951 G -40 0.863750638876 E -41 0.864145861887 Q -42 0.864393350331 A -43 0.87519864915 Q -44 0.876535154238 E -45 0.87232062891 T -46 0.858380749335 A -47 0.8462282357 A -48 0.836933531884 K -49 0.828873404089 W -50 0.823463067245 F -51 0.813587027406 R -52 0.786399681067 G -53 0.754392067582 Q -54 0.736137635617 A -55 0.771520968335 N -56 0.827683579704 L -57 0.886615953937 V -58 0.896185443631 L -59 0.890178581483 L -60 0.871028337215 A -61 0.859818157686 V -62 0.871030708318 E -63 0.898086736958 A -64 0.922926227773 E -66 0.871321271541 L -69 0.868021440353 D -70 0.875927166142 L -71 0.855092744738 K -72 0.809221824154 W -73 0.786676436336 E -74 0.78582118624 A -75 0.803135893899 S -76 0.789688570633 R -77 0.747565373438 G -78 0.689021356146 G -79 0.672654637029 A -80 0.711784970559 R -81 0.800850894948 F -82 0.877975903725 P -83 0.903580865085 H -84 0.894334627662 L -85 0.866041017339 Y -86 0.82937791107 R -87 0.792746161849 P -88 0.798566731765 L -89 0.817644888314 L -90 0.840173572715 V -91 0.782157194983 S -92 0.740570574559 E -93 0.738142971987 V -94 0.798596263279 T -95 0.857252779114 R -96 0.873575553018 E -97 0.858371744457 A -98 0.831460970772 D -99 0.81846440304 L -100 0.808020137647 D -101 0.812313814374 L -102 0.795228076242 D -103 0.762494752309 A -104 0.737692259798 D -105 0.737269166566 G -106 0.756046804514 V -107 0.737147517827 P -108 0.729601226291 Q -109 0.747991456221 L -110 0.811078684078 G -111 0.844832147087 D -112 0.811333519214 H -113 0.70016866433 L -114 0.609682619078 A -116 0.555012078534 E - -pH -6.50 diff --git a/train_model/shifts/15303.tab b/train_model/shifts/15303.tab deleted file mode 100644 index ab66573..0000000 --- a/train_model/shifts/15303.tab +++ /dev/null @@ -1,1596 +0,0 @@ - -DATA SEQUENCE GPLGSPAATT LPDGAAAESL VESSEVAVIG FFKDVESDSA KQFLQAAEAI -DATA SEQUENCE DDIPFGITSN SDVFSKYQLD KDGVVLFKKF DEGRNNFEGE VTKENLLDFI -DATA SEQUENCE KHNQLPLVIE FTEQTAPKIF GGEIKTHILL FLPKSVSDYD GKLSNFKTAA -DATA SEQUENCE ESFKGKILFI FIDSDHTDNQ RILEFFGLKK EECPAVRLIT LEEEMTKYKP -DATA SEQUENCE ESEELTAERI TEFCHRFLEG KIKPHLMS - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 P C 176.900 - 2 P CA 63.000 - 2 P CB 32.100 - 3 L HN 8.510 - 3 L HA 4.320 - 3 L C 177.900 - 3 L CA 55.500 - 3 L CB 42.000 - 3 L N 122.400 - 4 G HN 8.450 - 4 G HA2 3.900 - 4 G HA3 4.020 - 4 G C 173.800 - 4 G CA 45.100 - 4 G N 110.200 - 5 S HN 8.040 - 5 S HA 4.010 - 5 S CA 56.300 - 5 S CB 63.300 - 5 S N 116.900 - 6 P HA 4.450 - 6 P C 176.700 - 6 P CA 63.000 - 6 P CB 32.000 - 7 A HN 8.560 - 7 A HA 4.100 - 7 A C 176.600 - 7 A CA 53.400 - 7 A CB 19.600 - 7 A N 123.600 - 8 A HN 7.410 - 8 A HA 4.680 - 8 A C 175.900 - 8 A CA 50.100 - 8 A CB 21.300 - 8 A N 116.200 - 9 T HN 8.670 - 9 T HA 4.330 - 9 T C 174.400 - 9 T CA 62.600 - 9 T CB 70.100 - 9 T N 119.900 - 10 T HN 9.000 - 10 T HA 4.580 - 10 T C 174.100 - 10 T CA 63.900 - 10 T CB 68.500 - 10 T N 125.900 - 11 L HN 9.010 - 11 L HA 4.970 - 11 L CA 50.200 - 11 L CB 41.700 - 11 L N 127.200 - 12 P HA 4.520 - 12 P C 175.300 - 12 P CA 63.900 - 12 P CB 32.700 - 13 D HN 7.110 - 13 D HA 4.420 - 13 D C 175.400 - 13 D CA 52.300 - 13 D CB 42.000 - 13 D N 112.100 - 14 G HN 9.120 - 14 G HA2 3.610 - 14 G HA3 4.010 - 14 G C 175.100 - 14 G CA 47.400 - 14 G N 106.600 - 15 A HN 8.050 - 15 A HA 4.170 - 15 A C 180.500 - 15 A CA 54.800 - 15 A CB 17.600 - 15 A N 125.100 - 16 A HN 8.260 - 16 A HA 4.170 - 16 A C 180.500 - 16 A CA 54.500 - 16 A CB 18.600 - 16 A N 121.600 - 17 A HN 7.600 - 17 A HA 3.990 - 17 A C 177.200 - 17 A CA 55.400 - 17 A CB 18.700 - 17 A N 120.600 - 18 E HN 8.450 - 18 E HA 3.790 - 18 E C 178.800 - 18 E CA 59.200 - 18 E CB 29.500 - 18 E N 117.100 - 19 S HN 7.920 - 19 S HA 4.150 - 19 S C 176.800 - 19 S CA 61.300 - 19 S CB 62.400 - 19 S N 112.800 - 20 L HN 7.460 - 20 L HA 4.020 - 20 L C 179.200 - 20 L CA 58.400 - 20 L CB 41.600 - 20 L N 123.000 - 21 V HN 7.980 - 21 V HA 3.090 - 21 V C 177.600 - 21 V CA 66.800 - 21 V CB 31.600 - 21 V N 119.500 - 22 E HN 8.180 - 22 E HA 4.040 - 22 E C 178.700 - 22 E CA 58.000 - 22 E CB 29.500 - 22 E N 114.800 - 23 S HN 7.570 - 23 S HA 4.360 - 23 S C 173.700 - 23 S CA 59.800 - 23 S CB 64.000 - 23 S N 112.500 - 24 S HN 7.080 - 24 S HA 4.800 - 24 S C 172.800 - 24 S CA 57.200 - 24 S CB 65.400 - 24 S N 115.400 - 25 E HN 8.700 - 25 E HA 3.970 - 25 E C 175.700 - 25 E CA 59.900 - 25 E CB 30.300 - 25 E N 124.500 - 26 V HN 7.320 - 26 V HA 5.000 - 26 V C 174.300 - 26 V CA 60.500 - 26 V CB 35.700 - 26 V N 113.500 - 27 A HN 9.130 - 27 A HA 4.820 - 27 A C 175.000 - 27 A CA 51.200 - 27 A CB 23.000 - 27 A N 127.200 - 28 V HN 7.980 - 28 V HA 5.080 - 28 V C 174.600 - 28 V CA 60.800 - 28 V CB 34.300 - 28 V N 120.100 - 29 I HN 9.080 - 29 I HA 4.780 - 29 I C 173.300 - 29 I CA 60.000 - 29 I CB 40.300 - 29 I N 124.300 - 30 G HN 8.610 - 30 G HA2 1.910 - 30 G HA3 3.960 - 30 G C 169.300 - 30 G CA 44.500 - 30 G N 115.800 - 31 F HN 8.470 - 31 F HA 4.200 - 31 F C 172.800 - 31 F CA 55.000 - 31 F CB 36.500 - 31 F N 127.800 - 32 F HN 8.200 - 32 F HA 4.980 - 32 F C 174.400 - 32 F CA 55.700 - 32 F CB 42.900 - 32 F N 116.900 - 33 K HN 9.420 - 33 K HA 4.020 - 33 K C 176.700 - 33 K CA 58.900 - 33 K CB 31.900 - 33 K N 124.700 - 34 D HN 8.920 - 34 D HA 5.020 - 34 D C 177.800 - 34 D CA 51.700 - 34 D CB 41.800 - 34 D N 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N C 174.400 - 86 N CA 52.400 - 86 N CB 38.600 - 86 N N 123.200 - 87 F HN 8.380 - 87 F HA 3.460 - 87 F C 174.600 - 87 F CA 59.000 - 87 F CB 39.000 - 87 F N 124.900 - 88 E HN 7.450 - 88 E HA 4.270 - 88 E C 173.900 - 88 E CA 54.800 - 88 E CB 31.700 - 88 E N 128.600 - 89 G HN 7.050 - 89 G HA2 3.700 - 89 G HA3 3.840 - 89 G C 172.600 - 89 G CA 43.400 - 89 G N 108.600 - 90 E HN 8.450 - 90 E HA 4.290 - 90 E C 177.400 - 90 E CA 56.200 - 90 E CB 29.900 - 90 E N 120.400 - 91 V HN 9.140 - 91 V HA 3.730 - 91 V C 173.600 - 91 V CA 64.400 - 91 V CB 29.800 - 91 V N 126.500 - 92 T HN 7.210 - 92 T HA 4.630 - 92 T C 174.100 - 92 T CA 58.000 - 92 T CB 72.400 - 92 T N 117.900 - 93 K HN 9.360 - 93 K HA 3.680 - 93 K C 177.100 - 93 K CA 60.700 - 93 K CB 32.100 - 93 K N 124.100 - 94 E HN 9.120 - 94 E HA 3.900 - 94 E C 179.100 - 94 E CA 60.700 - 94 E CB 28.700 - 94 E N 116.600 - 95 N HN 8.020 - 95 N HA 4.650 - 95 N C 179.700 - 95 N CA 55.300 - 95 N CB 37.500 - 95 N N 118.100 - 96 L HN 8.550 - 96 L HA 3.960 - 96 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106 P C 175.600 - 106 P CA 61.700 - 106 P CB 31.800 - 107 L HN 9.440 - 107 L HA 3.980 - 107 L C 177.100 - 107 L CA 57.800 - 107 L CB 42.700 - 107 L N 123.400 - 108 V HN 7.730 - 108 V HA 5.010 - 108 V C 174.800 - 108 V CA 59.400 - 108 V CB 34.400 - 108 V N 109.700 - 109 I HN 8.700 - 109 I HA 4.210 - 109 I C 173.500 - 109 I CA 59.900 - 109 I CB 41.600 - 109 I N 124.500 - 110 E HN 8.410 - 110 E HA 3.430 - 110 E C 176.000 - 110 E CA 54.700 - 110 E CB 29.800 - 110 E N 128.200 - 111 F HN 8.680 - 111 F HA 3.850 - 111 F C 173.600 - 111 F CA 59.500 - 111 F CB 40.200 - 111 F N 128.800 - 112 T HN 7.310 - 112 T HA 4.500 - 112 T C 173.700 - 112 T CA 59.200 - 112 T CB 73.500 - 112 T N 119.800 - 113 E HN 8.930 - 113 E HA 3.890 - 113 E C 178.100 - 113 E CA 59.100 - 113 E CB 29.200 - 113 E N 120.100 - 114 Q HN 7.940 - 114 Q HA 4.130 - 114 Q C 177.800 - 114 Q CA 58.200 - 114 Q CB 28.600 - 114 Q N 114.800 - 115 T HN 7.500 - 115 T HA 4.180 - 115 T C 175.800 - 115 T CA 61.900 - 115 T CB 69.400 - 115 T N 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125 K N 125.500 - 126 T HN 6.860 - 126 T HA 4.940 - 126 T C 172.000 - 126 T CA 62.100 - 126 T CB 69.700 - 126 T N 116.200 - 127 H HN 8.870 - 127 H HA 5.470 - 127 H C 173.600 - 127 H CA 53.700 - 127 H CB 35.300 - 127 H N 125.900 - 128 I HN 9.200 - 128 I HA 4.890 - 128 I C 171.100 - 128 I CA 58.900 - 128 I CB 40.200 - 128 I N 122.600 - 129 L HN 9.070 - 129 L HA 5.040 - 129 L C 174.300 - 129 L CA 53.400 - 129 L CB 43.600 - 129 L N 128.800 - 130 L HN 8.680 - 130 L HA 4.640 - 130 L C 174.400 - 130 L CA 52.700 - 130 L CB 41.600 - 130 L N 123.200 - 131 F HN 9.100 - 131 F HA 4.630 - 131 F C 173.600 - 131 F CA 56.800 - 131 F CB 39.200 - 131 F N 127.500 - 132 L HN 9.000 - 132 L HA 5.020 - 132 L CA 50.700 - 132 L CB 44.400 - 132 L N 127.100 - 133 P HA 4.770 - 133 P C 179.100 - 133 P CA 62.300 - 133 P CB 31.600 - 134 K HN 8.300 - 134 K HA 4.070 - 134 K C 176.700 - 134 K CA 58.900 - 134 K CB 32.000 - 134 K N 123.900 - 135 S HN 7.610 - 135 S HA 4.250 - 135 S C 175.200 - 135 S CA 58.200 - 135 S CB 63.300 - 135 S N 108.200 - 136 V HN 7.500 - 136 V HA 4.210 - 136 V C 175.100 - 136 V CA 61.900 - 136 V CB 32.600 - 136 V N 122.800 - 137 S HN 8.450 - 137 S HA 4.300 - 137 S C 175.200 - 137 S CA 59.700 - 137 S CB 63.000 - 137 S N 120.800 - 138 D HN 8.980 - 138 D HA 4.630 - 138 D C 174.800 - 138 D CA 54.000 - 138 D CB 39.300 - 138 D N 122.400 - 139 Y HN 7.620 - 139 Y HA 3.530 - 139 Y C 176.400 - 139 Y CA 62.800 - 139 Y CB 39.100 - 139 Y N 120.500 - 140 D HN 8.690 - 140 D HA 4.210 - 140 D C 179.300 - 140 D CA 57.200 - 140 D CB 40.400 - 140 D N 115.200 - 141 G HN 7.800 - 141 G HA2 3.800 - 141 G HA3 4.070 - 141 G C 176.800 - 141 G CA 47.000 - 141 G N 110.300 - 142 K HN 8.010 - 142 K HA 4.030 - 142 K C 179.000 - 142 K CA 59.700 - 142 K CB 33.000 - 142 K N 123.200 - 143 L HN 8.090 - 143 L HA 3.760 - 143 L C 179.000 - 143 L CA 57.500 - 143 L CB 40.600 - 143 L N 120.000 - 144 S HN 8.350 - 144 S HA 4.120 - 144 S C 177.300 - 144 S CA 61.900 - 144 S CB 62.300 - 144 S N 114.600 - 145 N HN 7.980 - 145 N HA 4.460 - 145 N C 176.300 - 145 N CA 56.600 - 145 N CB 38.600 - 145 N N 121.600 - 146 F HN 7.710 - 146 F HA 4.370 - 146 F C 176.200 - 146 F CA 61.500 - 146 F CB 40.500 - 146 F N 121.800 - 147 K HN 8.510 - 147 K HA 3.620 - 147 K C 178.200 - 147 K CA 59.600 - 147 K CB 32.400 - 147 K N 117.700 - 148 T HN 8.280 - 148 T HA 3.870 - 148 T C 177.200 - 148 T CA 66.600 - 148 T CB 68.200 - 148 T N 116.200 - 149 A HN 7.570 - 149 A HA 4.030 - 149 A C 177.700 - 149 A CA 54.900 - 149 A CB 18.700 - 149 A N 124.000 - 150 A HN 7.360 - 150 A HA 1.860 - 150 A C 180.600 - 150 A CA 53.900 - 150 A CB 19.500 - 150 A N 119.700 - 151 E HN 7.050 - 151 E HA 3.680 - 151 E C 178.500 - 151 E CA 59.000 - 151 E CB 30.000 - 151 E N 114.200 - 152 S HN 7.510 - 152 S HA 4.160 - 152 S C 173.400 - 152 S CA 60.600 - 152 S CB 63.500 - 152 S N 111.900 - 153 F HN 7.240 - 153 F HA 4.750 - 153 F C 174.600 - 153 F CA 57.200 - 153 F CB 41.300 - 153 F N 115.800 - 154 K HN 7.320 - 154 K HA 4.380 - 154 K C 178.200 - 154 K CA 58.500 - 154 K CB 31.900 - 154 K N 124.000 - 155 G HN 9.720 - 155 G HA2 3.620 - 155 G HA3 4.290 - 155 G C 173.200 - 155 G CA 45.500 - 155 G N 115.400 - 156 K HN 8.400 - 156 K HA 4.630 - 156 K C 175.000 - 156 K CA 57.100 - 156 K CB 35.800 - 156 K N 118.700 - 157 I HN 7.890 - 157 I HA 4.330 - 157 I C 175.000 - 157 I CA 60.400 - 157 I CB 43.600 - 157 I N 116.600 - 158 L HN 8.300 - 158 L HA 4.840 - 158 L C 175.000 - 158 L CA 54.500 - 158 L CB 43.300 - 158 L N 129.800 - 159 F HN 9.310 - 159 F HA 4.890 - 159 F C 178.500 - 159 F CA 56.600 - 159 F CB 39.100 - 159 F N 130.000 - 161 F HN 8.920 - 161 F HA 5.780 - 161 F C 172.800 - 161 F CA 54.500 - 161 F CB 42.700 - 161 F N 122.600 - 162 I HN 8.780 - 162 I HA 4.310 - 162 I C 174.000 - 162 I CA 59.600 - 162 I CB 42.300 - 162 I N 121.400 - 163 D HN 8.410 - 163 D HA 5.370 - 163 D C 178.300 - 163 D CA 52.600 - 163 D CB 40.500 - 163 D N 123.800 - 164 S HN 7.470 - 164 S HA 3.990 - 164 S C 173.900 - 164 S CA 60.500 - 164 S CB 64.500 - 164 S N 124.000 - 165 D HN 8.360 - 165 D HA 4.670 - 165 D C 177.400 - 165 D CA 55.600 - 165 D CB 41.300 - 165 D N 119.300 - 166 H HN 7.260 - 166 H HA 4.400 - 166 H CA 58.300 - 166 H CB 31.900 - 166 H N 121.400 - 167 T HA 4.050 - 167 T C 176.800 - 167 T CA 66.000 - 167 T CB 68.600 - 168 D HN 11.030 - 168 D HA 4.640 - 168 D C 177.500 - 168 D CA 56.800 - 168 D CB 39.800 - 168 D N 124.900 - 169 N HN 7.970 - 169 N HA 5.260 - 169 N C 176.100 - 169 N CA 52.700 - 169 N CB 38.600 - 169 N N 114.600 - 170 Q HN 7.660 - 170 Q HA 4.020 - 170 Q C 178.100 - 170 Q CA 59.500 - 170 Q CB 28.000 - 170 Q N 121.400 - 171 R HN 8.570 - 171 R HA 4.250 - 171 R C 178.700 - 171 R CA 58.700 - 171 R CB 29.100 - 171 R N 117.500 - 172 I HN 7.700 - 172 I HA 4.010 - 172 I C 177.600 - 172 I CA 63.300 - 172 I CB 37.000 - 172 I N 121.000 - 173 L HN 7.400 - 173 L HA 3.740 - 173 L C 179.500 - 173 L CA 60.500 - 173 L CB 40.500 - 173 L N 121.400 - 174 E HN 8.030 - 174 E HA 4.000 - 174 E C 180.200 - 174 E CA 59.200 - 174 E CB 29.300 - 174 E N 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185 A HN 8.370 - 185 A HA 4.790 - 185 A C 174.800 - 185 A CA 51.600 - 185 A CB 23.400 - 185 A N 123.000 - 186 V HN 8.660 - 186 V HA 5.710 - 186 V C 176.500 - 186 V CA 59.300 - 186 V CB 35.300 - 186 V N 117.900 - 187 R HN 8.910 - 187 R HA 5.000 - 187 R C 172.600 - 187 R CA 53.000 - 187 R CB 35.900 - 187 R N 123.000 - 188 L HN 8.790 - 188 L HA 5.420 - 188 L C 174.600 - 188 L CA 54.300 - 188 L CB 47.300 - 188 L N 124.700 - 189 I HN 9.590 - 189 I HA 5.880 - 189 I C 173.500 - 189 I CA 58.400 - 189 I CB 43.000 - 189 I N 121.800 - 190 T HN 8.750 - 190 T HA 5.360 - 190 T C 174.300 - 190 T CA 58.800 - 190 T CB 70.400 - 190 T N 114.200 - 191 L HN 8.610 - 191 L HA 4.640 - 191 L C 176.400 - 191 L CA 54.500 - 191 L CB 42.300 - 191 L N 125.500 - 192 E HN 7.540 - 192 E HA 4.510 - 192 E C 176.100 - 192 E CA 56.300 - 192 E CB 29.800 - 192 E N 123.400 - 193 E HN 8.490 - 193 E HA 4.150 - 193 E C 176.700 - 193 E CA 59.200 - 193 E CB 29.000 - 193 E N 122.400 - 194 E HN 7.990 - 194 E HA 4.460 - 194 E C 175.700 - 194 E CA 54.900 - 194 E CB 31.400 - 194 E N 116.200 - 195 M HN 8.760 - 195 M HA 5.050 - 195 M C 175.900 - 195 M CA 56.000 - 195 M CB 33.200 - 195 M N 123.000 - 196 T HN 8.400 - 196 T HA 4.400 - 196 T C 172.000 - 196 T CA 62.900 - 196 T CB 69.800 - 196 T N 122.000 - 197 K HN 8.530 - 197 K HA 5.420 - 197 K C 174.700 - 197 K CA 55.000 - 197 K CB 35.600 - 197 K N 123.900 - 198 Y HN 9.540 - 198 Y HA 4.880 - 198 Y C 174.400 - 198 Y CA 57.700 - 198 Y CB 41.700 - 198 Y N 117.900 - 199 K HN 9.290 - 199 K HA 5.070 - 199 K CA 52.500 - 199 K CB 35.400 - 199 K N 122.600 - 200 P HA 4.120 - 200 P C 176.700 - 200 P CA 62.000 - 200 P CB 31.200 - 201 E HN 9.010 - 201 E HA 4.110 - 201 E C 176.100 - 201 E CA 57.600 - 201 E CB 30.400 - 201 E N 119.700 - 202 S HN 7.570 - 202 S HA 4.650 - 202 S C 174.400 - 202 S CA 56.400 - 202 S CB 65.100 - 202 S N 111.900 - 203 E HN 8.790 - 203 E HA 4.370 - 203 E C 176.100 - 203 E CA 56.200 - 203 E CB 29.500 - 203 E N 122.800 - 204 E HN 8.030 - 204 E HA 4.110 - 204 E C 176.300 - 204 E CA 57.300 - 204 E CB 31.100 - 204 E N 120.700 - 205 L HN 8.690 - 205 L HA 4.580 - 205 L C 176.300 - 205 L CA 53.100 - 205 L CB 41.100 - 205 L N 125.500 - 206 T HN 6.800 - 206 T HA 4.370 - 206 T C 175.200 - 206 T CA 59.400 - 206 T CB 70.400 - 206 T N 108.200 - 207 A HN 9.320 - 207 A HA 4.010 - 207 A C 180.800 - 207 A CA 56.000 - 207 A CB 18.200 - 207 A N 125.300 - 208 E HN 9.390 - 208 E HA 4.050 - 208 E C 179.100 - 208 E CA 60.200 - 208 E CB 29.100 - 208 E N 118.500 - 209 R HN 7.700 - 209 R HA 4.230 - 209 R C 180.000 - 209 R CA 57.900 - 209 R CB 30.100 - 209 R N 119.700 - 210 I HN 8.540 - 210 I HA 3.950 - 210 I C 178.000 - 210 I CA 65.400 - 210 I CB 38.300 - 210 I N 122.000 - 211 T HN 8.620 - 211 T HA 4.040 - 211 T C 175.300 - 211 T CA 67.800 - 211 T CB 68.300 - 211 T N 117.100 - 212 E HN 8.050 - 212 E HA 4.280 - 212 E C 177.200 - 212 E CA 59.700 - 212 E CB 30.300 - 212 E N 121.600 - 213 F HN 7.890 - 213 F HA 4.620 - 213 F C 176.300 - 213 F CA 59.300 - 213 F CB 38.700 - 213 F N 119.700 - 214 C HN 7.700 - 214 C HA 3.260 - 214 C C 177.000 - 214 C CA 64.500 - 214 C CB 27.400 - 214 C N 116.000 - 215 H HN 8.640 - 215 H HA 4.500 - 215 H C 178.100 - 215 H CA 60.300 - 215 H CB 30.300 - 215 H N 118.100 - 216 R HN 8.730 - 216 R HA 3.920 - 216 R C 179.100 - 216 R CA 59.800 - 216 R CB 30.100 - 216 R N 118.700 - 217 F HN 8.390 - 217 F HA 3.970 - 217 F C 179.200 - 217 F CA 60.700 - 217 F CB 37.800 - 217 F N 120.600 - 218 L HN 8.250 - 218 L HA 3.500 - 218 L C 178.800 - 218 L CA 57.400 - 218 L CB 41.300 - 218 L N 123.500 - 219 E HN 7.770 - 219 E HA 4.200 - 219 E C 176.800 - 219 E CA 56.200 - 219 E CB 30.600 - 219 E N 116.400 - 220 G HN 7.720 - 220 G HA2 3.890 - 220 G HA3 3.960 - 220 G C 176.300 - 220 G CA 46.300 - 220 G N 108.600 - 221 K HN 8.000 - 221 K HA 4.320 - 221 K C 175.900 - 221 K CA 56.100 - 221 K CB 33.700 - 221 K N 116.600 - 222 I HN 7.910 - 222 I HA 4.570 - 222 I C 175.400 - 222 I CA 59.200 - 222 I CB 38.800 - 222 I N 118.900 - 223 K HN 8.760 - 223 K HA 4.570 - 223 K CA 54.300 - 223 K CB 32.000 - 223 K N 127.700 - 224 P C 175.900 - 224 P CA 63.000 - 224 P CB 32.300 - 225 H HN 8.770 - 225 H C 174.700 - 225 H CA 55.800 - 225 H CB 31.100 - 225 H N 121.800 - 226 L HN 8.160 - 226 L C 176.400 - 226 L CA 54.500 - 226 L CB 42.300 - 226 L N 127.000 - 227 M HN 7.980 - 227 M C 175.100 - 227 M CA 55.400 - 227 M CB 33.000 - 227 M N 120.800 - 228 S HN 7.860 - 228 S CA 59.900 - 228 S CB 64.600 - 228 S N 122.300 - 2 P C 176.900 - 2 P CA 63.300 - 2 P CB 32.200 - 3 L HN 8.510 - 3 L C 177.700 - 3 L CA 55.300 - 3 L CB 42.100 - 3 L N 121.400 - 4 G HN 8.190 - 4 G C 172.900 - 4 G CA 45.200 - 4 G N 109.400 - 5 S HN 7.830 - 5 S CA 55.500 - 5 S CB 64.100 - 5 S N 115.400 - 221 K C 176.800 - 221 K CA 56.100 - 221 K CB 32.500 - 222 I HN 7.630 - 222 I C 175.800 - 222 I CA 61.300 - 222 I CB 38.500 - 222 I N 118.900 - 223 K HN 8.080 - 223 K CA 54.300 - 223 K CB 32.400 - 223 K N 125.500 - 224 P C 176.700 - 224 P CA 63.400 - 224 P CB 31.800 - 225 H HN 8.330 - 225 H C 175.000 - 225 H CA 56.100 - 225 H CB 30.300 - 225 H N 119.000 - 226 L HN 8.030 - 226 L C 176.800 - 226 L CA 55.000 - 226 L CB 42.300 - 226 L N 123.200 - 227 M HN 8.280 - 227 M CA 55.300 - 227 M CB 32.900 - 227 M N 121.200 - -S2 -2 0.278264256433 P -3 0.338517002099 L -4 0.422930105583 G -5 0.552500319504 S -6 0.639286903303 P -7 0.739680328448 A -8 0.818159230451 A -9 0.842530619806 T -10 0.855309430124 T -11 0.852195852638 L -12 0.841208406342 P -13 0.834675167955 D -14 0.829926111032 G -15 0.837756314289 A -16 0.847645293278 A -17 0.862666711798 A -18 0.879562940584 E -19 0.890176601405 S -20 0.896930424633 L -21 0.894355482869 V -22 0.879373212913 E -23 0.857726958317 S -24 0.858897291737 S -25 0.871824659147 E -26 0.895705593401 V -27 0.899375467274 A -28 0.905977076858 V -29 0.910443096704 I -30 0.916847268627 G -31 0.905193197752 F -32 0.88435564932 F -33 0.855204709734 K -34 0.830250067403 D -35 0.785911657296 V -36 0.790485150976 E -37 0.807748264536 S -38 0.874542742194 D -39 0.898919381251 S -40 0.920934999459 A -41 0.914824230095 K -42 0.906535348578 Q -43 0.897411082912 F -44 0.893146710611 L -45 0.90224658781 Q -46 0.907711754279 A -47 0.910868492513 A -48 0.879105963296 E -49 0.840335289437 A -50 0.808088111911 I -51 0.798252418509 D -52 0.806285742001 D -53 0.833165274004 I -54 0.871308415578 P -55 0.911012678597 F -56 0.931860222321 G -57 0.936677148124 I -58 0.906275751521 T -59 0.858125260372 S -60 0.832419056211 N -61 0.842603066218 S -62 0.878207650873 D -63 0.898496592704 V -64 0.899053257686 F -65 0.882512823113 S -66 0.864629898248 K -67 0.843083839799 Y -68 0.804507705696 Q -69 0.781438557506 L -70 0.782823257323 D -71 0.821603334027 K -72 0.851606749473 D -73 0.869854970152 G -74 0.882024409666 V -75 0.895113926569 V -76 0.90395950865 L -77 0.89213252304 F -78 0.887869991116 K -79 0.874007482419 K -80 0.882235917678 F -81 0.868760595179 D -82 0.863715250284 E -83 0.844587497055 G -84 0.846049928442 R -85 0.843983878709 N -86 0.849892537268 N -87 0.848732115965 F -88 0.827493570101 E -89 0.815753323835 G -90 0.815881106975 E -91 0.851974223365 V -92 0.883038469423 T -93 0.904126034237 K -94 0.903220401182 E -95 0.887444343031 N -96 0.878442236008 L -97 0.873703033842 L -98 0.88453841778 D -99 0.883339914313 F -100 0.891244499988 I -101 0.882794441408 K -102 0.873513454699 H -103 0.849367885862 N -104 0.833188926299 Q -105 0.822214778565 L -106 0.837584160222 P -107 0.85831854053 L -108 0.882875499882 V -109 0.879673315296 I -110 0.878645153795 E -111 0.880479341732 F -112 0.884339099344 T -113 0.875617073602 E -114 0.872446284803 Q -115 0.873406015313 T -116 0.884709769561 A -117 0.876474387856 P -118 0.865127647177 K -119 0.840924490138 I -120 0.789183105517 F -121 0.743318340516 G -122 0.701407003846 G -123 0.708113219296 E -124 0.734285149657 I -125 0.794730995197 K -126 0.853037779162 T -127 0.897402528818 H -128 0.914241885696 I -129 0.903648126617 L -130 0.891043990334 L -131 0.87548622747 F -132 0.867805370996 L -133 0.84040328247 P -134 0.796447892888 K -135 0.749735024903 S -136 0.693242345882 V -137 0.711662592836 S -138 0.762465940639 D -139 0.864487664518 Y -140 0.895157440729 D -141 0.884707428165 G -142 0.878387902164 K -143 0.873521081724 L -144 0.872604545371 S -145 0.866499046153 N -146 0.872657879947 F -147 0.884773632018 K -148 0.905238764393 T -149 0.914864559676 A -150 0.926057386708 A -151 0.908328484001 E -152 0.870203200787 S -153 0.837340608875 F -154 0.814480521552 K -155 0.813083087696 G -156 0.810534735904 K -157 0.830155737173 I -158 0.859836335447 L -159 0.899295607882 F -161 0.920459242464 F -162 0.896170851962 I -163 0.8746089434 D -164 0.865628617841 S -165 0.877753921017 D -166 0.896485001467 H -167 0.90412687148 T -168 0.899374701337 D -169 0.878925163127 N -170 0.860815646591 Q -171 0.860200998044 R -172 0.87617082491 I -173 0.898145156093 L -174 0.898158800793 E -175 0.861587351967 F -176 0.82223910377 F -177 0.789725855701 G -178 0.812828451838 L -179 0.844156166032 K -180 0.872294484468 K -181 0.847823900448 E -182 0.838359269213 E -183 0.849320764163 C -184 0.886670396511 P -185 0.909769840636 A -186 0.92378516777 V -187 0.931584003007 R -188 0.935728472495 L -189 0.929592908758 I -190 0.881996008076 T -191 0.811205060356 L -192 0.755206219304 E -193 0.740079008012 E -194 0.755072919206 E -195 0.793279923901 M -196 0.828063087097 T -197 0.863268957665 K -198 0.857579152823 Y -199 0.839699025463 K -200 0.805066669405 P -201 0.753888854552 E -202 0.706440900456 S -203 0.675228080185 E -204 0.706382607376 E -205 0.76697875797 L -206 0.84495345134 T -207 0.881024192393 A -208 0.889380674867 E -209 0.885018409747 R -210 0.876735325181 I -211 0.85937975423 T -212 0.864089719172 E -213 0.878167353328 F -214 0.913512012334 C -215 0.922202257261 H -216 0.917713521222 R -217 0.889236504485 F -218 0.834302999668 L -219 0.742298550025 E -220 0.692087701968 G -221 0.655384328386 K -222 0.654060309244 I -223 0.609285758002 K -224 0.563573884607 P -225 0.51265748133 H -226 0.475980153937 L -227 0.448895753568 M -228 0.435120500217 S - -pH -7.00 diff --git a/train_model/shifts/15317.tab b/train_model/shifts/15317.tab deleted file mode 100644 index 167a10a..0000000 --- a/train_model/shifts/15317.tab +++ /dev/null @@ -1,546 +0,0 @@ -REMARK 7 Y HN 8.150 28.323 17.146 -REMARK 7 Y HA 4.640 28.323 17.146 -REMARK 7 Y C 175.400 28.323 17.146 -REMARK 7 Y CA 56.700 28.323 17.146 -REMARK 7 Y CB 39.300 28.323 17.146 -REMARK 7 Y N 120.000 28.323 17.146 -REMARK 8 S HN 8.360 30.453 17.146 -REMARK 8 S HA 4.400 30.453 17.146 -REMARK 8 S C 174.700 30.453 17.146 -REMARK 8 S CA 57.600 30.453 17.146 -REMARK 8 S CB 64.000 30.453 17.146 -REMARK 8 S N 118.100 30.453 17.146 -REMARK 9 N HN 8.900 30.427 17.146 -REMARK 9 N HA 4.400 30.427 17.146 -REMARK 9 N C 176.800 30.427 17.146 -REMARK 9 N CA 55.900 30.427 17.146 -REMARK 9 N CB 38.300 30.427 17.146 -REMARK 9 N CG 176.300 30.427 17.146 -REMARK 9 N N 122.300 30.427 17.146 -REMARK 70 E HN 7.820 29.727 17.146 -REMARK 70 E HA 4.130 29.727 17.146 -REMARK 70 E C 176.700 29.727 17.146 -REMARK 70 E CA 56.900 29.727 17.146 -REMARK 70 E CB 29.800 29.727 17.146 -REMARK 70 E CG 36.100 29.727 17.146 -REMARK 70 E N 118.000 29.727 17.146 -REMARK 71 H HN 7.950 33.687 17.146 -REMARK 71 H HA 4.460 33.687 17.146 -REMARK 71 H C 174.700 33.687 17.146 -REMARK 71 H CA 56.300 33.687 17.146 -REMARK 71 H CB 28.800 33.687 17.146 -REMARK 71 H N 117.800 33.687 17.146 -REMARK 72 H HN 8.260 35.503 17.146 -REMARK 72 H HA 4.590 35.503 17.146 -REMARK 72 H C 174.500 35.503 17.146 -REMARK 72 H CA 55.700 35.503 17.146 -REMARK 72 H CB 29.600 35.503 17.146 -REMARK 72 H N 119.100 35.503 17.146 -REMARK 73 H HN 8.420 35.720 17.146 -REMARK 73 H HA 4.580 35.720 17.146 -REMARK 73 H C 174.400 35.720 17.146 -REMARK 73 H CA 55.500 35.720 17.146 -REMARK 73 H CB 29.600 35.720 17.146 -REMARK 73 H N 119.700 35.720 17.146 - -DATA SEQUENCE MPIVSKYSNE RVEKIIQDLL DVLVKEEVTP DLALMCLGNA VTNIIAQVPE -DATA SEQUENCE SKRVAVVDNF TKALKQSVLE HHHHHH - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 P HA 4.400 - 2 P C 172.300 - 2 P CA 62.200 - 2 P CB 32.600 - 2 P CG 26.300 - 3 I HN 8.630 - 3 I HA 4.190 - 3 I C 176.100 - 3 I CA 61.500 - 3 I CB 38.600 - 3 I N 120.700 - 4 V HN 8.380 - 4 V HA 4.140 - 4 V C 175.800 - 4 V CA 62.100 - 4 V CB 32.800 - 4 V N 125.500 - 5 S HN 8.450 - 5 S HA 4.420 - 5 S C 174.300 - 5 S CA 57.900 - 5 S CB 64.000 - 5 S N 120.500 - 6 K HN 8.330 - 6 K HA 4.150 - 6 K C 176.000 - 6 K CA 56.800 - 6 K CB 33.000 - 6 K CG 24.500 - 6 K N 123.400 - 10 E HN 8.740 - 10 E HA 4.000 - 10 E C 178.500 - 10 E CA 59.900 - 10 E CB 29.000 - 10 E CG 36.600 - 10 E N 119.000 - 11 R HN 7.750 - 11 R HA 4.070 - 11 R C 178.000 - 11 R CA 58.800 - 11 R CB 30.100 - 11 R CG 27.000 - 11 R N 121.500 - 12 V HN 7.830 - 12 V HA 3.420 - 12 V C 177.400 - 12 V CA 67.000 - 12 V CB 32.100 - 12 V N 118.800 - 13 E HN 8.220 - 13 E HA 3.890 - 13 E C 178.900 - 13 E CA 59.500 - 13 E CB 29.000 - 13 E CG 36.200 - 13 E N 116.800 - 14 K HN 7.600 - 14 K HA 4.030 - 14 K C 177.700 - 14 K CA 59.100 - 14 K CB 32.100 - 14 K CG 24.800 - 14 K N 120.400 - 15 I HN 7.830 - 15 I HA 3.630 - 15 I C 178.200 - 15 I CA 65.700 - 15 I CB 37.500 - 15 I N 119.700 - 16 I HN 8.080 - 16 I HA 3.360 - 16 I C 177.500 - 16 I CA 66.600 - 16 I CB 38.300 - 16 I N 117.900 - 17 Q HN 8.010 - 17 Q HA 3.830 - 17 Q C 178.000 - 17 Q CA 58.400 - 17 Q CB 28.100 - 17 Q CG 33.900 - 17 Q N 117.900 - 18 D HN 8.710 - 18 D HA 4.400 - 18 D C 179.800 - 18 D CA 57.400 - 18 D CB 39.900 - 18 D N 121.000 - 19 L HN 8.260 - 19 L HA 4.010 - 19 L C 178.200 - 19 L CA 58.100 - 19 L CB 42.400 - 19 L CG 26.100 - 19 L N 120.800 - 20 L HN 8.160 - 20 L HA 3.940 - 20 L C 180.100 - 20 L CA 57.900 - 20 L CB 40.800 - 20 L CG 26.800 - 20 L N 117.300 - 21 D HN 9.000 - 21 D HA 4.420 - 21 D C 179.000 - 21 D CA 57.300 - 21 D CB 40.500 - 21 D N 120.000 - 22 V HN 7.370 - 22 V HA 3.600 - 22 V C 177.700 - 22 V CA 66.300 - 22 V CB 32.000 - 22 V N 119.800 - 23 L HN 6.880 - 23 L HA 3.880 - 23 L C 179.100 - 23 L CA 57.100 - 23 L CB 40.600 - 23 L CG 26.100 - 23 L N 116.500 - 24 V HN 8.430 - 24 V HA 3.780 - 24 V C 180.800 - 24 V CA 65.900 - 24 V CB 32.200 - 24 V N 120.300 - 25 K HN 8.380 - 25 K HA 4.030 - 25 K C 178.500 - 25 K CA 59.400 - 25 K CB 32.300 - 25 K CG 25.300 - 25 K N 121.900 - 26 E HN 7.360 - 26 E HA 4.330 - 26 E C 175.000 - 26 E CA 56.000 - 26 E CB 29.800 - 26 E CG 35.400 - 26 E N 115.000 - 27 E HN 7.980 - 27 E HA 3.950 - 27 E C 175.900 - 27 E CA 56.900 - 27 E CB 27.100 - 27 E CG 36.600 - 27 E N 116.300 - 28 V HN 7.370 - 28 V HA 4.200 - 28 V C 176.700 - 28 V CA 61.600 - 28 V CB 32.600 - 28 V N 112.200 - 29 T HN 7.400 - 29 T HA 4.640 - 29 T CA 59.900 - 29 T CB 67.900 - 29 T N 113.900 - 30 P HA 4.130 - 30 P C 177.600 - 30 P CA 66.300 - 30 P CB 31.500 - 30 P CG 27.900 - 31 D HN 8.390 - 31 D HA 4.240 - 31 D C 178.900 - 31 D CA 57.000 - 31 D CB 40.000 - 31 D N 113.200 - 32 L HN 7.460 - 32 L HA 4.190 - 32 L C 178.900 - 32 L CA 57.000 - 32 L CB 41.300 - 32 L CG 27.000 - 32 L N 123.000 - 33 A HN 8.930 - 33 A HA 3.730 - 33 A C 179.800 - 33 A CA 55.900 - 33 A CB 19.100 - 33 A N 122.700 - 34 L HN 8.420 - 34 L HA 4.010 - 34 L C 179.700 - 34 L CA 58.200 - 34 L CB 41.200 - 34 L CG 26.900 - 34 L N 115.800 - 35 M HN 7.730 - 35 M HA 4.240 - 35 M C 179.500 - 35 M CA 59.300 - 35 M CB 32.900 - 35 M CG 31.600 - 35 M N 121.400 - 36 C HN 8.420 - 36 C HA 3.950 - 36 C C 177.000 - 36 C CA 64.200 - 36 C CB 27.200 - 36 C N 118.600 - 37 L HN 9.020 - 37 L HA 3.940 - 37 L C 179.100 - 37 L CA 58.300 - 37 L CB 42.200 - 37 L CG 27.700 - 37 L N 119.600 - 38 G HN 8.940 - 38 G HA2 3.610 - 38 G HA3 3.970 - 38 G CA 47.900 - 38 G N 106.600 - 39 N HN 7.790 - 39 N HA 4.440 - 39 N C 178.000 - 39 N CA 56.300 - 39 N CB 39.500 - 39 N CG 175.800 - 39 N N 120.900 - 40 A HN 8.260 - 40 A HA 3.970 - 40 A C 178.200 - 40 A CA 55.900 - 40 A CB 17.200 - 40 A N 123.900 - 41 V HN 8.410 - 41 V HA 3.180 - 41 V C 177.800 - 41 V CA 67.000 - 41 V CB 30.900 - 41 V N 116.900 - 42 T HN 8.210 - 42 T HA 3.430 - 42 T C 175.900 - 42 T CA 67.500 - 42 T CB 68.000 - 42 T N 114.800 - 43 N HN 7.600 - 43 N HA 4.170 - 43 N C 177.300 - 43 N CA 57.000 - 43 N CB 39.400 - 43 N CG 175.500 - 43 N N 120.300 - 44 I HN 7.630 - 44 I HA 3.770 - 44 I C 179.200 - 44 I CA 62.100 - 44 I CB 35.700 - 44 I N 119.700 - 45 I HN 8.460 - 45 I HA 3.550 - 45 I C 177.100 - 45 I CA 65.100 - 45 I CB 36.600 - 45 I N 120.300 - 46 A HN 7.750 - 46 A HA 3.950 - 46 A C 178.000 - 46 A CA 54.000 - 46 A CB 17.900 - 46 A N 120.000 - 47 Q HN 7.610 - 47 Q HA 4.190 - 47 Q C 177.100 - 47 Q CA 56.000 - 47 Q CB 29.000 - 47 Q CG 33.900 - 47 Q N 114.000 - 48 V HN 7.740 - 48 V HA 4.390 - 48 V CA 59.900 - 48 V CB 31.900 - 48 V N 122.400 - 49 P HA 4.340 - 49 P C 177.700 - 49 P CA 63.700 - 49 P CB 32.300 - 49 P CG 27.900 - 50 E HN 8.960 - 50 E HA 3.580 - 50 E C 178.300 - 50 E CA 60.800 - 50 E CB 29.900 - 50 E CG 36.100 - 50 E N 124.400 - 51 S HN 8.640 - 51 S HA 4.240 - 51 S C 175.200 - 51 S CA 60.600 - 51 S CB 62.600 - 51 S N 112.000 - 52 K HN 7.950 - 52 K HA 4.650 - 52 K C 176.700 - 52 K CA 55.500 - 52 K CB 34.000 - 52 K CG 25.100 - 52 K N 119.600 - 53 R HN 7.290 - 53 R HA 3.530 - 53 R C 177.300 - 53 R CA 61.700 - 53 R CB 30.800 - 53 R CG 28.500 - 53 R N 119.000 - 54 V HN 8.440 - 54 V HA 3.460 - 54 V C 177.400 - 54 V CA 67.200 - 54 V CB 31.000 - 54 V N 118.400 - 55 A HN 8.120 - 55 A HA 4.180 - 55 A C 180.700 - 55 A CA 55.000 - 55 A CB 17.900 - 55 A N 122.300 - 56 V HN 8.040 - 56 V HA 3.780 - 56 V C 179.400 - 56 V CA 66.700 - 56 V CB 31.400 - 56 V N 117.900 - 57 V HN 8.510 - 57 V HA 3.760 - 57 V C 177.900 - 57 V CA 66.700 - 57 V CB 31.400 - 57 V N 121.600 - 58 D HN 8.800 - 58 D HA 4.420 - 58 D C 178.500 - 58 D CA 57.800 - 58 D CB 40.000 - 58 D N 124.800 - 59 N HN 8.500 - 59 N HA 4.460 - 59 N C 177.700 - 59 N CA 56.500 - 59 N CB 38.300 - 59 N CG 176.000 - 59 N N 118.800 - 60 F HN 8.540 - 60 F HA 4.210 - 60 F C 177.700 - 60 F CA 61.600 - 60 F CB 39.800 - 60 F N 121.800 - 61 T HN 8.820 - 61 T HA 3.820 - 61 T C 176.700 - 61 T CA 66.200 - 61 T CB 68.400 - 61 T N 112.200 - 62 K HN 8.190 - 62 K HA 4.010 - 62 K C 179.100 - 62 K CA 60.100 - 62 K CB 32.500 - 62 K CG 25.300 - 62 K N 124.000 - 63 A HN 7.800 - 63 A HA 4.070 - 63 A C 180.400 - 63 A CA 54.700 - 63 A CB 17.800 - 63 A N 121.500 - 64 L HN 7.850 - 64 L HA 3.900 - 64 L C 178.600 - 64 L CA 57.300 - 64 L CB 41.900 - 64 L CG 26.400 - 64 L N 120.100 - 65 K HN 7.970 - 65 K HA 3.730 - 65 K C 178.300 - 65 K CA 60.400 - 65 K CB 31.900 - 65 K CG 26.400 - 65 K N 118.100 - 66 Q HN 7.820 - 66 Q HA 3.950 - 66 Q C 178.000 - 66 Q CA 58.700 - 66 Q CB 28.200 - 66 Q CG 33.600 - 66 Q N 116.800 - 67 S HN 8.060 - 67 S HA 4.150 - 67 S C 176.900 - 67 S CA 61.500 - 67 S CB 63.000 - 67 S N 114.200 - 68 V HN 7.860 - 68 V HA 3.850 - 68 V C 177.600 - 68 V CA 64.900 - 68 V CB 32.000 - 68 V N 119.300 - 69 L HN 7.880 - 69 L HA 4.150 - 69 L C 178.400 - 69 L CA 56.500 - 69 L CB 41.800 - 69 L CG 27.000 - 69 L N 119.800 - 74 H HN 8.470 - 74 H HA 4.570 - 74 H C 173.600 - 74 H CA 55.600 - 74 H CB 29.500 - 74 H N 120.500 - 75 H HN 8.290 - 75 H HA 4.400 - 75 H CA 57.100 - 75 H CB 29.700 - 75 H N 125.400 - -S2 -2 0.0904626282998 P -3 0.13887683389 I -4 0.205820032463 V -5 0.236096832075 S -6 0.306033404002 K -10 0.883217093042 E -11 0.892120574336 R -12 0.897212381465 V -13 0.899994290274 E -14 0.900838979861 K -15 0.905810949766 I -16 0.91344792073 I -17 0.909730577042 Q -18 0.901903721319 D -19 0.890921719058 L -20 0.894585784383 L -21 0.900045508036 D -22 0.905293469 V -23 0.902884974395 L -24 0.884777447197 V -25 0.849543476647 K -26 0.801215148865 E -27 0.763468327142 E -28 0.749086880965 V -29 0.781916491524 T -30 0.827596904525 P -31 0.877046532992 D -32 0.878270568109 L -33 0.883718842833 A -34 0.88750546392 L -35 0.901566684163 M -36 0.901558989914 C -37 0.891343144015 L -38 0.876695482626 G -39 0.877794912889 N -40 0.889432303635 A -41 0.909946397313 V -42 0.912952344748 T -43 0.90524604299 N -44 0.886540764948 I -45 0.868596187878 I -46 0.826495716445 A -47 0.751105460261 Q -48 0.744651976913 V -49 0.7670088584 P -50 0.845483968575 E -51 0.859596140688 S -52 0.878085178558 K -53 0.89479769453 R -54 0.907546142217 V -55 0.905808436095 A -56 0.903267619966 V -57 0.901616777021 V -58 0.901009757349 D -59 0.893487917833 N -60 0.890437259917 F -61 0.889995809498 T -62 0.882406571242 K -63 0.877991361265 A -64 0.874928420535 L -65 0.885643521959 K -66 0.884416650605 Q -67 0.870020330053 S -68 0.837954564725 V -69 0.809344797428 L -74 0.3911707914 H -75 0.350596498195 H - -pH -5.50 diff --git a/train_model/shifts/15332.tab b/train_model/shifts/15332.tab deleted file mode 100644 index 7ef960b..0000000 --- a/train_model/shifts/15332.tab +++ /dev/null @@ -1,624 +0,0 @@ - -DATA SEQUENCE MQSDVRIKFE HNGERRIIAF SRPVKYEDVE HKVTTVFGQP LDLHYMNNEL -DATA SEQUENCE SILLKNQDDL DKAIDILDRS SSMKSLRILL LSQDRNLEHH HHHH - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 Q HA 4.500 - 2 Q C 175.846 - 2 Q CA 56.122 - 2 Q CB 29.940 - 2 Q CG 33.924 - 3 S HN 8.455 - 3 S HA 4.480 - 3 S C 173.989 - 3 S CA 58.481 - 3 S CB 64.047 - 3 S N 116.858 - 4 D HN 8.155 - 4 D HA 4.805 - 4 D C 176.146 - 4 D CA 54.457 - 4 D CB 41.361 - 4 D N 121.375 - 5 V HN 8.855 - 5 V HA 4.032 - 5 V C 175.174 - 5 V CA 62.380 - 5 V CB 33.454 - 5 V N 122.300 - 6 R HN 8.827 - 6 R HA 4.584 - 6 R C 174.366 - 6 R CA 56.124 - 6 R CB 30.753 - 6 R N 128.646 - 7 I HN 8.782 - 7 I HA 4.475 - 7 I C 173.633 - 7 I CA 60.791 - 7 I CB 39.063 - 7 I N 124.288 - 8 K HN 8.842 - 8 K HA 4.663 - 8 K C 174.318 - 8 K CA 54.596 - 8 K CB 33.249 - 8 K CG 24.720 - 8 K N 128.387 - 9 F HN 9.008 - 9 F HA 5.400 - 9 F C 176.281 - 9 F CA 57.695 - 9 F CB 42.106 - 9 F N 126.001 - 10 E HN 8.627 - 10 E HA 5.483 - 10 E C 174.747 - 10 E CA 54.451 - 10 E CB 32.355 - 10 E CG 36.291 - 10 E N 120.596 - 11 H HN 8.821 - 11 H HA 5.015 - 11 H C 174.562 - 11 H CA 55.124 - 11 H CB 32.671 - 11 H N 122.451 - 12 N HN 9.334 - 12 N HA 4.235 - 12 N C 175.110 - 12 N CA 53.860 - 12 N CB 36.843 - 12 N N 128.002 - 13 G HN 8.703 - 13 G HA2 4.108 - 13 G HA3 3.616 - 13 G CA 45.537 - 13 G N 105.462 - 14 E HN 8.021 - 14 E HA 4.673 - 14 E C 175.766 - 14 E CA 55.346 - 14 E CB 31.504 - 14 E CG 36.203 - 14 E N 121.741 - 15 R HN 8.763 - 15 R HA 5.819 - 15 R C 176.493 - 15 R CA 54.714 - 15 R CB 32.919 - 15 R CG 26.987 - 15 R N 123.531 - 16 R HN 9.069 - 16 R HA 4.844 - 16 R C 174.285 - 16 R CA 54.523 - 16 R CB 33.906 - 16 R N 122.707 - 17 I HN 8.851 - 17 I HA 5.370 - 17 I C 176.261 - 17 I CA 60.501 - 17 I CB 38.298 - 17 I N 125.111 - 18 I HN 9.369 - 18 I HA 4.330 - 18 I C 173.390 - 18 I CA 60.612 - 18 I CB 41.478 - 18 I N 130.177 - 19 A HN 8.390 - 19 A HA 5.311 - 19 A C 176.930 - 19 A CA 50.620 - 19 A CB 20.752 - 19 A N 129.152 - 20 F HN 9.195 - 20 F HA 4.671 - 20 F C 174.911 - 20 F CA 56.833 - 20 F CB 42.914 - 20 F N 120.658 - 21 S HN 8.457 - 21 S HA 4.636 - 21 S C 173.927 - 21 S CA 57.947 - 21 S CB 63.675 - 21 S N 118.510 - 22 R HN 8.560 - 22 R HA 4.480 - 22 R CA 54.649 - 22 R N 121.047 - 23 P HA 4.545 - 23 P C 175.275 - 23 P CA 61.972 - 23 P CB 33.732 - 23 P CG 24.888 - 24 V HN 8.937 - 24 V HA 4.035 - 24 V C 176.272 - 24 V CA 62.802 - 24 V CB 31.051 - 24 V N 125.760 - 25 K HN 9.162 - 25 K HA 5.049 - 25 K C 177.886 - 25 K CA 54.081 - 25 K CB 32.646 - 25 K CG 24.574 - 25 K N 129.227 - 26 Y HN 9.880 - 26 Y HA 3.587 - 26 Y C 176.308 - 26 Y CA 63.062 - 26 Y CB 38.469 - 26 Y N 127.926 - 27 E HN 9.761 - 27 E HA 4.068 - 27 E C 178.783 - 27 E CA 59.767 - 27 E CB 28.843 - 27 E CG 36.427 - 27 E N 116.255 - 28 D HN 7.096 - 28 D HA 4.671 - 28 D CA 57.123 - 28 D CB 40.280 - 28 D N 119.499 - 29 V HN 7.337 - 29 V HA 3.607 - 29 V C 177.365 - 29 V CA 66.458 - 29 V CB 30.982 - 29 V N 122.680 - 30 E HN 8.417 - 30 E HA 3.653 - 30 E C 178.799 - 30 E CA 60.323 - 30 E CB 29.749 - 30 E CG 36.081 - 30 E N 118.620 - 31 H HN 8.162 - 31 H HA 4.468 - 31 H C 178.085 - 31 H CA 59.186 - 31 H CB 29.223 - 31 H N 116.907 - 32 K HN 7.974 - 32 K HA 4.119 - 32 K C 178.133 - 32 K CA 57.959 - 32 K CB 30.994 - 32 K N 120.472 - 33 V HN 8.281 - 33 V HA 3.420 - 33 V C 178.372 - 33 V CA 67.452 - 33 V CB 31.225 - 33 V N 118.551 - 34 T HN 8.385 - 34 T HA 4.146 - 34 T C 176.373 - 34 T CA 65.828 - 34 T CB 68.610 - 34 T N 115.879 - 35 T HN 7.665 - 35 T HA 3.960 - 35 T C 175.560 - 35 T CA 65.226 - 35 T CB 69.178 - 35 T N 113.041 - 36 V HN 7.913 - 36 V HA 3.670 - 36 V C 176.176 - 36 V CA 65.272 - 36 V CB 32.794 - 36 V N 120.035 - 37 F HN 8.364 - 37 F HA 4.595 - 37 F C 175.466 - 37 F CA 58.730 - 37 F CB 40.731 - 37 F N 116.309 - 38 G HN 7.809 - 38 G HA2 4.417 - 38 G HA3 3.778 - 38 G C 170.881 - 38 G CA 44.251 - 38 G N 108.554 - 39 Q HN 7.952 - 39 Q HA 4.788 - 39 Q CA 52.767 - 39 Q CB 29.981 - 39 Q N 112.790 - 40 P HA 4.881 - 40 P C 176.056 - 40 P CA 62.116 - 40 P CB 32.718 - 40 P CG 24.342 - 41 L HN 8.596 - 41 L HA 4.811 - 41 L C 175.083 - 41 L CA 53.633 - 41 L CB 46.218 - 41 L CG 26.520 - 41 L N 125.589 - 42 D HN 9.034 - 42 D HA 4.957 - 42 D C 175.162 - 42 D CA 53.998 - 42 D CB 41.721 - 42 D N 121.286 - 43 L HN 9.053 - 43 L HA 4.599 - 43 L C 174.730 - 43 L CA 55.014 - 43 L CB 42.763 - 43 L CG 28.272 - 43 L N 123.362 - 44 H HN 8.736 - 44 H HA 5.167 - 44 H C 174.654 - 44 H CA 55.087 - 44 H CB 31.680 - 44 H N 122.900 - 45 Y HN 9.274 - 45 Y HA 5.220 - 45 Y C 173.736 - 45 Y CA 56.476 - 45 Y CB 39.785 - 45 Y N 125.447 - 46 M HN 8.082 - 46 M HA 5.037 - 46 M C 174.761 - 46 M CA 53.248 - 46 M CB 33.132 - 46 M CG 31.442 - 46 M N 124.845 - 47 N HN 8.327 - 47 N HA 4.651 - 47 N C 174.769 - 47 N CA 52.295 - 47 N CB 39.780 - 47 N N 121.602 - 48 N HN 8.880 - 48 N HA 4.284 - 48 N C 174.679 - 48 N CA 55.456 - 48 N CB 37.115 - 48 N N 121.951 - 49 E HN 8.829 - 49 E HA 4.229 - 49 E C 175.504 - 49 E CA 57.618 - 49 E CB 29.270 - 49 E CG 36.300 - 49 E N 118.355 - 50 L HN 7.867 - 50 L HA 4.580 - 50 L C 175.177 - 50 L CA 54.380 - 50 L CB 43.717 - 50 L CG 26.795 - 50 L N 122.245 - 51 S HN 8.171 - 51 S HA 5.215 - 51 S C 174.528 - 51 S CA 56.959 - 51 S CB 64.483 - 51 S N 117.948 - 52 I HN 9.077 - 52 I HA 4.433 - 52 I C 174.627 - 52 I CA 60.368 - 52 I CB 41.627 - 52 I N 125.508 - 53 L HN 8.296 - 53 L HA 4.355 - 53 L C 175.963 - 53 L CA 54.852 - 53 L CB 42.281 - 53 L CG 27.062 - 53 L N 128.175 - 54 L HN 8.866 - 54 L HA 4.596 - 54 L C 176.253 - 54 L CA 53.960 - 54 L CB 42.003 - 54 L CG 26.556 - 54 L N 125.711 - 55 K HN 9.909 - 55 K HA 4.606 - 55 K C 175.257 - 55 K CA 55.806 - 55 K CB 33.999 - 55 K CG 24.163 - 55 K N 125.189 - 56 N HN 7.155 - 56 N HA 3.516 - 56 N C 174.495 - 56 N CA 51.364 - 56 N CB 39.531 - 56 N N 113.683 - 57 Q HN 8.419 - 57 Q HA 3.715 - 57 Q C 176.238 - 57 Q CA 58.643 - 57 Q CB 29.572 - 57 Q CG 32.918 - 57 Q N 117.229 - 58 D HN 7.910 - 58 D HA 4.378 - 58 D C 178.940 - 58 D CA 57.802 - 58 D CB 40.160 - 58 D N 118.923 - 59 D HN 8.183 - 59 D HA 4.357 - 59 D C 178.189 - 59 D CA 57.313 - 59 D CB 41.867 - 59 D N 119.406 - 60 L HN 7.662 - 60 L HA 4.002 - 60 L C 177.345 - 60 L CA 57.845 - 60 L CB 42.397 - 60 L CG 26.431 - 60 L N 120.465 - 61 D HN 9.169 - 61 D HA 4.341 - 61 D C 179.709 - 61 D CA 57.639 - 61 D CB 39.564 - 61 D N 120.219 - 62 K HN 7.790 - 62 K HA 4.124 - 62 K CA 59.546 - 62 K CB 32.116 - 62 K CG 25.216 - 62 K N 120.697 - 63 A HN 7.417 - 63 A HA 3.817 - 63 A C 179.035 - 63 A CA 55.194 - 63 A CB 17.175 - 63 A N 122.662 - 64 I HN 8.324 - 64 I HA 3.571 - 64 I C 176.801 - 64 I CA 65.309 - 64 I CB 37.657 - 64 I N 118.684 - 65 D HN 8.034 - 65 D HA 4.460 - 65 D C 178.194 - 65 D CA 57.948 - 65 D CB 41.314 - 65 D N 120.243 - 66 I HN 7.450 - 66 I HA 3.590 - 66 I C 179.330 - 66 I CA 65.290 - 66 I CB 37.329 - 66 I N 118.675 - 67 L HN 7.577 - 67 L HA 4.226 - 67 L C 179.515 - 67 L CA 58.596 - 67 L CB 41.957 - 67 L N 122.816 - 68 D HN 8.867 - 68 D HA 4.431 - 68 D C 178.687 - 68 D CA 56.956 - 68 D CB 40.127 - 68 D N 119.226 - 69 R HN 7.823 - 69 R HA 4.416 - 69 R C 176.778 - 69 R CA 56.865 - 69 R CB 30.875 - 69 R CG 27.645 - 69 R N 117.884 - 70 S HN 7.667 - 70 S HA 4.655 - 70 S C 175.373 - 70 S CA 57.944 - 70 S CB 64.114 - 70 S N 115.923 - 71 S HN 8.754 - 71 S HA 4.559 - 71 S CA 59.740 - 71 S CB 63.451 - 71 S N 119.819 - 72 S HN 8.312 - 72 S HA 4.589 - 72 S C 174.411 - 72 S CA 58.684 - 72 S CB 64.360 - 72 S N 114.892 - 73 M HN 8.154 - 73 M HA 4.520 - 73 M C 175.984 - 73 M CA 56.511 - 73 M CB 34.004 - 73 M CG 31.873 - 73 M N 122.724 - 74 K HN 8.778 - 74 K HA 4.534 - 74 K C 176.338 - 74 K CA 55.918 - 74 K CB 33.436 - 74 K CG 24.811 - 74 K N 121.639 - 75 S HN 7.808 - 75 S HA 4.852 - 75 S C 173.054 - 75 S CA 57.013 - 75 S CB 64.916 - 75 S N 112.946 - 76 L HN 8.591 - 76 L HA 4.623 - 76 L C 174.998 - 76 L CA 53.930 - 76 L CB 44.163 - 76 L CG 26.997 - 76 L N 122.368 - 77 R HN 8.789 - 77 R HA 4.935 - 77 R C 174.807 - 77 R CA 56.222 - 77 R CB 30.907 - 77 R CG 27.425 - 77 R N 128.150 - 78 I HN 8.544 - 78 I HA 4.887 - 78 I C 174.304 - 78 I CA 59.241 - 78 I CB 39.737 - 78 I N 126.488 - 79 L HN 9.173 - 79 L HA 4.815 - 79 L C 175.368 - 79 L CA 54.115 - 79 L CB 43.797 - 79 L CG 27.846 - 79 L N 130.567 - 80 L HN 8.752 - 80 L HA 5.527 - 80 L C 176.591 - 80 L CA 52.539 - 80 L CB 42.343 - 80 L CG 26.198 - 80 L N 125.070 - 81 L HN 8.506 - 81 L HA 5.019 - 81 L C 176.305 - 81 L CA 52.856 - 81 L CB 45.958 - 81 L CG 27.040 - 81 L N 124.051 - 82 S HN 8.736 - 82 S HA 4.593 - 82 S C 174.964 - 82 S CA 58.842 - 82 S CB 63.825 - 82 S N 116.999 - 83 Q HN 8.255 - 83 Q HA 4.298 - 83 Q C 176.249 - 83 Q CA 56.444 - 83 Q CB 29.690 - 83 Q CG 33.901 - 83 Q N 123.652 - 84 D HN 8.479 - 84 D HA 4.609 - 84 D C 176.663 - 84 D CA 54.268 - 84 D CB 40.872 - 84 D N 121.790 - 85 R HN 8.282 - 85 R HA 4.332 - 85 R C 176.258 - 85 R CA 56.305 - 85 R CB 30.274 - 85 R CG 26.372 - 85 R N 122.085 - 86 N HN 8.460 - 86 N HA 4.735 - 86 N CA 53.604 - 86 N CB 38.667 - 86 N N 118.735 - -S2 -2 0.304905887136 Q -3 0.379819927868 S -4 0.582556612678 D -5 0.689790469372 V -6 0.775113657924 R -7 0.817399015868 I -8 0.851877168859 K -9 0.858648090288 F -10 0.85963038652 E -11 0.817247693552 H -12 0.781480786441 N -13 0.763188766851 G -14 0.796762201909 E -15 0.847605326045 R -16 0.879965169094 R -17 0.88582686209 I -18 0.869293867775 I -19 0.835095029272 A -20 0.743396318066 F -21 0.693295174899 S -22 0.670228382599 R -23 0.734120573962 P -24 0.802254280951 V -25 0.882947234479 K -26 0.912118074096 Y -27 0.916844983043 E -28 0.911499553856 D -29 0.909998701053 V -30 0.908956608487 E -31 0.906104996465 H -32 0.895621081357 K -33 0.89284621055 V -34 0.876880115639 T -35 0.852982200353 T -36 0.824105901835 V -37 0.813991067024 F -38 0.822891859823 G -39 0.842239185203 Q -40 0.846710067945 P -41 0.842141375325 L -42 0.815734764887 D -43 0.821030907138 L -44 0.833022062703 H -45 0.852997884098 Y -46 0.835799144097 M -47 0.78633973032 N -48 0.77096217945 N -49 0.770153798628 E -50 0.80781497527 L -51 0.811111348378 S -52 0.803942563611 I -53 0.783378884623 L -54 0.805577163441 L -55 0.838756490439 K -56 0.887995056017 N -57 0.899475362208 Q -58 0.906629665372 D -59 0.903660331042 D -60 0.897068688263 L -61 0.898188216286 D -62 0.890121603976 K -63 0.894004226482 A -64 0.896438986522 I -65 0.907615402546 D -66 0.909409829509 I -67 0.887334850779 L -68 0.84610884612 D -69 0.723291297163 R -70 0.634488936256 S -71 0.545692959509 S -72 0.520765748036 S -73 0.558285154866 M -74 0.652642047836 K -75 0.784321384397 S -76 0.841932268414 L -77 0.869420436243 R -78 0.886411215321 I -79 0.89408097099 L -80 0.885571376505 L -81 0.812027475103 L -82 0.695106692926 S -83 0.594126632988 Q -84 0.542154432362 D -85 0.419021781849 R -86 0.37469097987 N - -pH -6.00 diff --git a/train_model/shifts/15369.tab b/train_model/shifts/15369.tab deleted file mode 100644 index a743bc1..0000000 --- a/train_model/shifts/15369.tab +++ /dev/null @@ -1,1725 +0,0 @@ -REMARK 147 M HA 3.732 80.470 33.192 -REMARK 147 M CA 57.573 80.470 33.192 -REMARK 147 M CB 29.614 80.470 33.192 -REMARK 147 M CG 36.233 80.470 33.192 -REMARK 151 Q HA 4.307 84.820 33.192 -REMARK 151 Q CA 57.111 84.820 33.192 -REMARK 151 Q CB 28.890 84.820 33.192 -REMARK 151 Q CG 34.066 84.820 33.192 -REMARK 152 A HN 9.714 72.797 33.192 -REMARK 152 A HA 4.287 72.797 33.192 -REMARK 152 A CA 52.191 72.797 33.192 -REMARK 152 A CB 19.360 72.797 33.192 -REMARK 152 A N 125.688 72.797 33.192 -REMARK 153 D HN 7.785 57.560 33.192 -REMARK 153 D HA 4.292 57.560 33.192 -REMARK 153 D CA 55.932 57.560 33.192 -REMARK 153 D CB 37.491 57.560 33.192 -REMARK 153 D N 120.831 57.560 33.192 - -DATA SEQUENCE MKRIVPKFTE IFPVEDANYP YSAFIASVRK DVIKHCTDHK GIFQPVLPPE -DATA SEQUENCE KKVPELWLYT ELKTRTSSIT LAIRMDNLYL VGFRTPGGVW WEFGKDGDTH -DATA SEQUENCE LLGDNPRWLG FGGRYQDLIG NKGLETVTMG RAEMTRAVND LAKKKKMLEP -DATA SEQUENCE QADTKSKLVK LVVMVCEGLR FNTVSRTVDA GFNSQHGVTL TVTQGKQVQK -DATA SEQUENCE WDRISKAAFE WADHPTAVIP DMQKLGIKDK NEAARIVALV KNQTTAAA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M HA 3.800 - 1 M CA 55.393 - 1 M CB 34.367 - 1 M CG 31.047 - 2 K HA 4.258 - 2 K CA 56.237 - 2 K CB 33.067 - 2 K CG 24.575 - 3 R HN 8.135 - 3 R HA 4.197 - 3 R C 175.421 - 3 R CA 55.456 - 3 R CB 31.727 - 3 R CG 26.834 - 3 R N 124.087 - 4 I HN 8.437 - 4 I HA 3.803 - 4 I C 175.684 - 4 I CA 60.220 - 4 I CB 38.069 - 4 I N 126.221 - 5 V HN 8.334 - 5 V HA 4.327 - 5 V C 174.227 - 5 V CA 58.778 - 5 V CB 32.594 - 5 V N 129.488 - 6 P HA 4.010 - 6 P CA 61.934 - 6 P CB 31.431 - 6 P CG 26.127 - 7 K HN 8.813 - 7 K HA 4.078 - 7 K C 176.361 - 7 K CA 55.924 - 7 K CB 31.865 - 7 K CG 23.692 - 7 K N 122.044 - 8 F HN 7.136 - 8 F HA 4.821 - 8 F CA 56.416 - 8 F CB 42.247 - 8 F N 112.006 - 9 T HN 8.573 - 9 T HA 5.381 - 9 T C 174.050 - 9 T CA 61.636 - 9 T CB 70.843 - 9 T N 118.627 - 10 E HN 8.585 - 10 E HA 5.085 - 10 E C 175.390 - 10 E CA 53.925 - 10 E CB 31.997 - 10 E CG 33.937 - 10 E N 126.300 - 11 I HN 9.122 - 11 I HA 5.040 - 11 I C 175.160 - 11 I CA 60.662 - 11 I CB 40.198 - 11 I N 126.789 - 12 F HN 9.050 - 12 F HA 5.186 - 12 F C 172.948 - 12 F CB 40.849 - 12 F N 129.228 - 13 P HA 4.965 - 13 P CA 60.656 - 13 P CB 28.451 - 14 V HN 7.796 - 14 V HA 2.800 - 14 V C 176.237 - 14 V CA 64.698 - 14 V CB 32.915 - 14 V N 125.186 - 15 E HN 8.337 - 15 E HA 4.213 - 15 E C 176.159 - 15 E CA 56.700 - 15 E CB 30.629 - 15 E CG 40.097 - 15 E N 114.733 - 16 D HN 7.445 - 16 D HA 4.616 - 16 D C 175.727 - 16 D CA 53.253 - 16 D CB 40.898 - 16 D N 121.063 - 17 A HN 8.411 - 17 A HA 3.955 - 17 A C 178.219 - 17 A CA 54.080 - 17 A CB 18.414 - 17 A N 128.771 - 18 N HN 8.608 - 18 N HA 4.691 - 18 N C 174.207 - 18 N CA 53.598 - 18 N CB 38.873 - 18 N CG 177.595 - 18 N N 115.528 - 19 Y HN 8.316 - 19 Y HA 4.991 - 19 Y C 173.561 - 19 Y CA 55.021 - 19 Y CB 39.024 - 19 Y N 126.778 - 20 P HA 4.771 - 20 P CA 62.438 - 20 P CB 32.218 - 20 P CG 26.966 - 21 Y HN 8.503 - 21 Y HA 3.783 - 21 Y C 177.640 - 21 Y CA 61.244 - 21 Y CB 36.355 - 21 Y N 126.658 - 22 S HN 8.215 - 22 S HA 3.527 - 22 S C 177.504 - 22 S CA 60.433 - 22 S CB 61.367 - 22 S N 112.748 - 23 A HN 7.052 - 23 A HA 4.163 - 23 A C 179.853 - 23 A CA 54.576 - 23 A CB 18.061 - 23 A N 125.906 - 24 F HN 6.933 - 24 F HA 4.434 - 24 F C 175.962 - 24 F CA 59.703 - 24 F CB 38.261 - 24 F N 122.506 - 25 I HN 7.396 - 25 I HA 3.030 - 25 I C 178.005 - 25 I CA 60.618 - 25 I CB 35.099 - 25 I N 118.755 - 26 A HN 7.934 - 26 A HA 3.868 - 26 A C 180.728 - 26 A CA 55.287 - 26 A CB 18.161 - 26 A N 120.376 - 27 S HN 7.753 - 27 S HA 4.007 - 27 S C 176.362 - 27 S CA 61.639 - 27 S CB 62.913 - 27 S N 115.062 - 28 V HN 7.851 - 28 V HA 3.568 - 28 V C 178.908 - 28 V CA 66.052 - 28 V CB 30.491 - 28 V N 121.137 - 29 R HN 8.648 - 29 R HA 3.569 - 29 R C 177.690 - 29 R CA 61.602 - 29 R CB 30.394 - 29 R CG 29.800 - 29 R N 119.051 - 30 K HN 7.544 - 30 K HA 3.814 - 30 K C 178.528 - 30 K CA 59.993 - 30 K CB 31.672 - 30 K CG 24.841 - 30 K N 117.220 - 31 D HN 7.033 - 31 D HA 4.128 - 31 D C 177.464 - 31 D CA 56.736 - 31 D CB 38.066 - 31 D N 120.245 - 32 V HN 8.074 - 32 V HA 3.778 - 32 V C 179.604 - 32 V CA 66.380 - 32 V CB 32.031 - 32 V N 120.768 - 33 I HN 8.744 - 33 I HA 4.008 - 33 I C 178.033 - 33 I CA 65.757 - 33 I CB 38.206 - 33 I N 121.316 - 34 K HN 7.248 - 34 K HA 4.008 - 34 K C 177.439 - 34 K CA 59.168 - 34 K CB 32.310 - 34 K N 121.150 - 35 H HN 8.201 - 35 H HA 4.571 - 35 H C 175.061 - 35 H CA 56.300 - 35 H CB 30.902 - 35 H N 117.557 - 36 C HN 7.455 - 36 C HA 4.870 - 36 C C 174.463 - 36 C CA 59.851 - 36 C CB 31.377 - 36 C N 118.892 - 37 T HN 9.087 - 37 T HA 4.665 - 37 T C 173.170 - 37 T CA 60.313 - 37 T CB 71.623 - 37 T N 113.130 - 38 D HN 8.178 - 38 D HA 5.063 - 38 D C 175.701 - 38 D CA 52.674 - 38 D CB 42.445 - 38 D N 121.310 - 39 H HN 9.447 - 39 H HA 4.574 - 39 H C 175.174 - 39 H CA 54.825 - 39 H CB 33.255 - 39 H N 126.581 - 40 K HA 4.694 - 40 K CA 57.043 - 40 K CB 35.710 - 40 K CG 24.940 - 41 G HN 8.431 - 41 G HA2 3.640 - 41 G HA3 4.195 - 41 G C 173.151 - 41 G CA 45.282 - 41 G N 103.399 - 42 I HN 7.958 - 42 I HA 4.190 - 42 I C 176.171 - 42 I CA 60.956 - 42 I CB 38.635 - 42 I N 123.162 - 43 F HN 8.828 - 43 F HA 4.341 - 43 F C 176.294 - 43 F CA 59.865 - 43 F CB 39.442 - 43 F N 129.197 - 44 Q HN 8.247 - 44 Q HA 4.587 - 44 Q C 173.156 - 44 Q CA 55.740 - 44 Q CB 27.426 - 44 Q CG 36.299 - 44 Q N 119.977 - 45 P HA 4.413 - 45 P CA 63.272 - 45 P CB 31.755 - 46 V HN 8.346 - 46 V HA 4.444 - 46 V C 176.447 - 46 V CA 61.421 - 46 V CB 32.008 - 46 V N 122.568 - 47 L HN 8.329 - 47 L HA 4.891 - 47 L C 174.235 - 47 L CA 55.075 - 47 L CB 41.441 - 47 L CG 27.766 - 47 L N 128.830 - 48 P HA 4.831 - 48 P CA 61.368 - 48 P CB 30.779 - 48 P CG 27.589 - 49 P HA 4.132 - 49 P CA 62.950 - 49 P CB 32.146 - 49 P CG 27.418 - 50 E HN 8.374 - 50 E HA 4.444 - 50 E C 176.168 - 50 E CA 56.530 - 50 E CB 30.859 - 50 E CG 36.771 - 50 E N 123.742 - 51 K HN 7.064 - 51 K HA 4.560 - 51 K C 175.794 - 51 K CA 53.914 - 51 K CB 36.515 - 51 K CG 24.263 - 51 K N 124.970 - 52 K HA 3.960 - 52 K CB 32.160 - 52 K CG 24.957 - 53 V HN 7.683 - 53 V HA 4.530 - 53 V C 173.608 - 53 V CA 59.006 - 53 V CB 32.408 - 53 V N 119.233 - 54 P HA 4.115 - 54 P CA 62.827 - 54 P CB 31.509 - 54 P CG 27.001 - 55 E HN 8.785 - 55 E HA 4.531 - 55 E C 176.447 - 55 E CA 56.157 - 55 E CB 31.918 - 55 E CG 36.441 - 55 E N 120.072 - 56 L HN 7.119 - 56 L HA 4.533 - 56 L C 174.610 - 56 L CA 53.997 - 56 L CB 45.130 - 56 L CG 26.351 - 56 L N 120.905 - 57 W HN 8.693 - 57 W HA 5.001 - 57 W C 174.041 - 57 W CA 56.078 - 57 W CB 32.973 - 57 W N 125.124 - 58 L HN 9.506 - 58 L HA 4.857 - 58 L C 174.170 - 58 L CA 53.964 - 58 L CB 45.225 - 58 L CG 26.553 - 58 L N 123.162 - 59 Y HN 8.630 - 59 Y HA 6.570 - 59 Y C 177.275 - 59 Y CA 52.659 - 59 Y CB 39.656 - 59 Y N 124.526 - 60 T HN 8.695 - 60 T HA 5.538 - 60 T C 174.645 - 60 T CA 58.093 - 60 T CB 70.891 - 60 T N 111.892 - 61 E HN 9.763 - 61 E HA 5.054 - 61 E C 174.053 - 61 E CA 55.330 - 61 E CB 30.601 - 61 E CG 35.566 - 61 E N 133.743 - 62 L HN 8.906 - 62 L HA 4.891 - 62 L C 174.031 - 62 L CA 53.230 - 62 L CB 42.332 - 62 L CG 27.293 - 62 L N 129.291 - 63 K HN 8.374 - 63 K HA 4.997 - 63 K C 177.078 - 63 K CA 55.078 - 63 K CB 35.991 - 63 K CG 24.745 - 63 K N 123.916 - 64 T HN 9.198 - 64 T HA 4.724 - 64 T C 174.450 - 64 T CA 59.906 - 64 T CB 68.949 - 64 T N 118.678 - 65 R HN 9.969 - 65 R HA 4.114 - 65 R C 178.000 - 65 R CA 58.965 - 65 R CB 30.453 - 65 R CG 28.397 - 65 R N 118.780 - 66 T HN 8.080 - 66 T HA 4.410 - 66 T C 174.761 - 66 T CA 61.941 - 66 T CB 71.170 - 66 T N 106.579 - 67 S HN 7.981 - 67 S HA 4.720 - 67 S C 172.351 - 67 S CA 57.777 - 67 S CB 65.559 - 67 S N 118.858 - 68 S HN 7.503 - 68 S HA 5.381 - 68 S C 173.072 - 68 S CA 57.479 - 68 S CB 65.393 - 68 S N 112.840 - 69 I HN 8.041 - 69 I HA 5.005 - 69 I C 174.580 - 69 I CA 60.036 - 69 I CB 43.045 - 69 I N 110.886 - 70 T HN 7.900 - 70 T HA 5.050 - 70 T C 174.016 - 70 T CA 61.664 - 70 T CB 69.828 - 70 T N 117.747 - 71 L HN 9.224 - 71 L HA 4.906 - 71 L C 175.161 - 71 L CA 54.038 - 71 L CB 40.898 - 71 L CG 27.518 - 71 L N 125.967 - 72 A HN 8.661 - 72 A HA 5.250 - 72 A C 175.286 - 72 A CA 51.739 - 72 A CB 21.190 - 72 A N 124.736 - 73 I HN 9.318 - 73 I HA 4.994 - 73 I C 175.336 - 73 I CA 59.942 - 73 I CB 41.619 - 73 I N 127.242 - 74 R HN 8.184 - 74 R HA 4.059 - 74 R C 177.535 - 74 R CA 54.780 - 74 R CB 30.772 - 74 R N 126.849 - 75 M HN 7.998 - 75 M HA 3.788 - 75 M C 173.571 - 75 M CA 58.680 - 75 M CB 34.655 - 75 M CG 33.749 - 75 M N 123.943 - 76 D HN 8.070 - 76 D HA 4.293 - 76 D C 177.469 - 76 D CA 55.189 - 76 D CB 39.538 - 76 D N 113.443 - 77 N HN 8.009 - 77 N HA 4.972 - 77 N C 174.383 - 77 N CA 51.666 - 77 N CB 39.233 - 77 N N 115.016 - 78 L HN 8.116 - 78 L HA 3.886 - 78 L C 173.208 - 78 L CA 55.311 - 78 L CB 38.877 - 78 L CG 26.498 - 78 L N 117.890 - 79 Y HN 7.558 - 79 Y HA 4.762 - 79 Y C 175.457 - 79 Y CA 57.795 - 79 Y CB 40.794 - 79 Y N 115.630 - 80 L HN 7.320 - 80 L HA 4.529 - 80 L C 175.357 - 80 L CA 55.320 - 80 L CB 43.413 - 80 L CG 27.371 - 80 L N 127.735 - 81 V HN 9.087 - 81 V HA 4.745 - 81 V C 175.227 - 81 V CA 64.223 - 81 V CB 35.028 - 81 V N 127.458 - 82 G HN 7.684 - 82 G HA2 4.081 - 82 G HA3 4.842 - 82 G C 171.023 - 82 G CA 46.645 - 82 G N 103.693 - 83 F HN 9.116 - 83 F HA 6.185 - 83 F C 170.898 - 83 F CA 55.434 - 83 F CB 43.868 - 83 F N 116.297 - 84 R HN 8.889 - 84 R HA 4.884 - 84 R C 178.379 - 84 R CA 52.606 - 84 R CB 31.885 - 84 R CG 25.377 - 84 R N 124.517 - 85 T HN 8.685 - 85 T HA 4.782 - 85 T C 174.711 - 85 T CA 60.410 - 85 T CB 68.467 - 85 T N 119.114 - 86 P HA 4.367 - 86 P CA 65.242 - 86 P CG 28.203 - 87 G HA2 4.106 - 87 G HA3 3.758 - 87 G CA 44.840 - 88 G HN 8.129 - 88 G HA2 3.230 - 88 G HA3 4.078 - 88 G C 173.296 - 88 G CA 44.940 - 88 G N 109.036 - 89 V HN 6.858 - 89 V HA 3.852 - 89 V C 175.143 - 89 V CA 61.661 - 89 V CB 32.698 - 89 V N 121.860 - 90 W HN 8.391 - 90 W HA 4.660 - 90 W C 174.216 - 90 W CA 56.408 - 90 W CB 30.686 - 90 W N 127.354 - 91 W HN 9.017 - 91 W HA 4.670 - 91 W C 174.716 - 91 W CA 55.251 - 91 W CB 30.478 - 91 W N 125.032 - 92 E HN 8.935 - 92 E HA 5.015 - 92 E C 176.673 - 92 E CA 54.640 - 92 E CB 34.133 - 92 E CG 36.174 - 92 E N 124.435 - 93 F HN 8.645 - 93 F HA 4.779 - 93 F C 174.744 - 93 F CA 60.771 - 93 F CB 40.220 - 93 F N 126.191 - 94 G HN 8.011 - 94 G HA2 3.343 - 94 G HA3 4.559 - 94 G C 170.823 - 94 G CA 44.099 - 94 G N 113.128 - 95 K HN 7.321 - 95 K HA 4.220 - 95 K C 172.833 - 95 K CA 53.136 - 95 K CB 36.059 - 95 K CG 22.919 - 95 K N 116.424 - 96 D HN 7.739 - 96 D HA 4.065 - 96 D C 176.704 - 96 D CA 56.610 - 96 D CB 41.061 - 96 D N 117.326 - 97 G HN 8.455 - 97 G HA2 4.389 - 97 G HA3 3.550 - 97 G CA 44.602 - 97 G N 103.429 - 98 D HN 7.794 - 98 D HA 4.584 - 98 D C 175.532 - 98 D CA 54.207 - 98 D CB 41.526 - 98 D N 123.395 - 99 T HN 8.677 - 99 T HA 4.634 - 99 T C 174.894 - 99 T CA 62.079 - 99 T CB 70.032 - 99 T N 118.109 - 100 H HN 9.193 - 100 H HA 4.563 - 100 H C 176.109 - 100 H CA 57.313 - 100 H CB 28.266 - 100 H N 127.879 - 101 L HA 4.522 - 101 L CA 55.041 - 101 L CB 43.538 - 101 L CG 26.300 - 102 L HN 7.213 - 102 L HA 3.709 - 102 L C 175.868 - 102 L CA 53.197 - 102 L CB 40.920 - 102 L CG 25.904 - 102 L N 116.551 - 103 G HN 6.385 - 103 G HA2 3.170 - 103 G HA3 3.962 - 103 G C 172.363 - 103 G CA 43.671 - 103 G N 105.430 - 104 D HN 7.969 - 104 D HA 4.079 - 104 D C 174.619 - 104 D CA 55.713 - 104 D CB 39.678 - 104 D N 113.444 - 105 N HN 8.314 - 105 N HA 4.112 - 105 N C 171.747 - 105 N CA 53.297 - 105 N CB 37.389 - 105 N CG 178.390 - 105 N N 113.813 - 106 P HA 4.320 - 106 P CA 61.939 - 106 P CB 32.509 - 106 P CG 25.709 - 107 R HN 8.427 - 107 R HA 4.203 - 107 R C 176.481 - 107 R CA 53.233 - 107 R CB 32.038 - 107 R CG 26.483 - 107 R N 119.483 - 108 W HN 8.460 - 108 W HA 5.388 - 108 W C 178.572 - 108 W CA 55.742 - 108 W CB 31.195 - 108 W N 122.159 - 109 L HN 9.187 - 109 L HA 4.271 - 109 L C 177.624 - 109 L CA 57.025 - 109 L CB 42.335 - 109 L CG 25.483 - 109 L N 121.088 - 110 G HN 8.544 - 110 G HA2 4.523 - 110 G HA3 3.736 - 110 G C 172.779 - 110 G CA 45.216 - 110 G N 104.444 - 111 F HN 7.160 - 111 F HA 4.819 - 111 F C 174.475 - 111 F CA 54.085 - 111 F CB 40.885 - 111 F N 115.634 - 112 G HN 8.472 - 112 G HA2 3.814 - 112 G HA3 4.263 - 112 G C 170.876 - 112 G CA 44.484 - 112 G N 108.094 - 113 G HN 7.554 - 113 G HA2 2.108 - 113 G HA3 3.362 - 113 G C 175.822 - 113 G CA 43.341 - 113 G N 100.615 - 114 R HN 8.013 - 114 R HA 4.331 - 114 R C 179.206 - 114 R CA 54.782 - 114 R CB 30.585 - 114 R N 118.907 - 115 Y HA 4.144 - 115 Y CA 65.025 - 115 Y CB 36.184 - 116 Q HA 4.368 - 116 Q CA 58.754 - 116 Q CB 28.136 - 116 Q CG 33.740 - 117 D HN 6.996 - 117 D HA 4.423 - 117 D C 176.917 - 117 D CA 56.668 - 117 D CB 42.799 - 117 D N 117.641 - 118 L HN 7.690 - 118 L HA 4.148 - 118 L C 177.913 - 118 L CA 56.930 - 118 L CB 44.154 - 118 L CG 25.216 - 118 L N 117.620 - 119 I HN 8.896 - 119 I HA 4.583 - 119 I C 176.890 - 119 I CA 60.152 - 119 I CB 40.531 - 119 I N 110.576 - 120 G HN 7.351 - 120 G HA2 4.009 - 120 G HA3 3.879 - 120 G C 174.159 - 120 G CA 47.184 - 120 G N 113.554 - 121 N HA 4.753 - 121 N CA 52.405 - 121 N CB 38.093 - 121 N CG 177.548 - 122 K HN 7.438 - 122 K HA 4.145 - 122 K C 175.683 - 122 K CA 56.469 - 122 K CB 33.641 - 122 K CG 25.479 - 122 K N 121.179 - 123 G HN 8.337 - 123 G HA2 4.103 - 123 G HA3 4.103 - 123 G C 176.246 - 123 G CA 44.104 - 123 G N 106.628 - 124 L HN 9.162 - 124 L HA 3.711 - 124 L C 178.902 - 124 L CA 57.099 - 124 L CB 42.327 - 124 L CG 28.206 - 124 L N 123.471 - 125 E HN 10.280 - 125 E HA 4.321 - 125 E C 175.086 - 125 E CA 58.624 - 125 E CB 26.803 - 125 E CG 34.809 - 125 E N 122.469 - 126 T HN 7.378 - 126 T HA 4.255 - 126 T C 174.991 - 126 T CA 62.417 - 126 T CB 70.160 - 126 T N 110.109 - 127 V HN 7.330 - 127 V HA 3.950 - 127 V C 175.106 - 127 V CA 62.349 - 127 V CB 32.120 - 127 V N 124.455 - 128 T HN 8.480 - 128 T HA 4.300 - 128 T C 175.295 - 128 T CA 63.294 - 128 T CB 69.041 - 128 T N 123.870 - 129 M HN 8.945 - 129 M HA 4.513 - 129 M C 173.735 - 129 M CA 54.877 - 129 M CB 38.112 - 129 M CG 32.200 - 129 M N 122.953 - 130 G HN 6.913 - 130 G HA2 3.370 - 130 G HA3 5.050 - 130 G C 172.211 - 130 G CA 43.913 - 130 G N 105.429 - 131 R HN 8.380 - 131 R HA 2.864 - 131 R C 179.189 - 131 R CA 60.816 - 131 R CB 30.695 - 131 R N 123.787 - 132 A HN 8.417 - 132 A HA 4.006 - 132 A C 180.967 - 132 A CA 55.423 - 132 A CB 17.303 - 132 A N 124.894 - 133 E HN 7.739 - 133 E HA 3.950 - 133 E C 179.727 - 133 E CA 58.140 - 133 E CB 29.521 - 133 E CG 34.945 - 133 E N 117.440 - 134 M HN 8.643 - 134 M HA 3.666 - 134 M C 176.510 - 134 M CA 60.159 - 134 M CB 33.821 - 134 M CG 33.042 - 134 M N 121.054 - 135 T HN 8.352 - 135 T HA 3.416 - 135 T C 176.535 - 135 T CA 67.105 - 135 T CB 68.822 - 135 T N 118.026 - 136 R HN 7.688 - 136 R HA 3.906 - 136 R C 178.073 - 136 R CA 59.081 - 136 R CB 30.473 - 136 R CG 27.847 - 136 R N 119.768 - 137 A HN 7.822 - 137 A HA 3.827 - 137 A C 178.532 - 137 A CA 55.670 - 137 A CB 17.867 - 137 A N 120.107 - 138 V HN 8.042 - 138 V HA 3.185 - 138 V C 176.581 - 138 V CA 67.192 - 138 V CB 31.359 - 138 V N 117.679 - 139 N HN 7.951 - 139 N HA 4.299 - 139 N C 178.588 - 139 N CA 55.162 - 139 N CB 37.083 - 139 N CG 174.887 - 139 N N 116.585 - 140 D HN 8.187 - 140 D HA 4.478 - 140 D C 180.104 - 140 D CA 56.985 - 140 D CB 40.478 - 140 D N 120.061 - 141 L HN 8.258 - 141 L HA 3.942 - 141 L C 178.656 - 141 L CA 57.642 - 141 L CB 40.491 - 141 L CG 25.911 - 141 L N 123.405 - 142 A HN 8.203 - 142 A HA 3.932 - 142 A C 178.599 - 142 A CA 54.709 - 142 A CB 19.306 - 142 A N 118.974 - 143 K HN 7.065 - 143 K HA 4.298 - 143 K C 176.624 - 143 K CA 55.781 - 143 K CB 33.138 - 143 K N 115.007 - 144 K HN 7.557 - 144 K HA 4.111 - 144 K C 177.018 - 144 K CA 58.391 - 144 K CB 32.751 - 144 K N 123.407 - 148 L HA 4.553 - 148 L CA 54.923 - 148 L CB 41.372 - 150 P HA 4.414 - 150 P CA 64.192 - 150 P CB 31.837 - 150 P CG 27.615 - 154 T HA 3.768 - 154 T CA 66.438 - 154 T CB 68.639 - 155 K HN 8.397 - 155 K HA 3.740 - 155 K C 177.998 - 155 K CA 61.341 - 155 K CB 32.959 - 155 K CG 24.963 - 155 K N 121.089 - 156 S HN 7.612 - 156 S HA 4.175 - 156 S C 176.453 - 156 S CA 60.943 - 156 S CB 62.907 - 156 S N 113.176 - 157 K HN 7.507 - 157 K HA 3.984 - 157 K C 178.406 - 157 K CA 58.134 - 157 K CB 31.675 - 157 K CG 25.450 - 157 K N 118.937 - 158 L HN 8.202 - 158 L HA 3.957 - 158 L C 179.948 - 158 L CA 58.185 - 158 L CB 42.842 - 158 L CG 27.101 - 158 L N 118.121 - 159 V HN 8.648 - 159 V HA 4.017 - 159 V C 176.042 - 159 V CA 65.812 - 159 V CB 31.233 - 159 V N 119.459 - 160 K HN 7.022 - 160 K HA 3.791 - 160 K C 178.478 - 160 K CA 60.330 - 160 K CB 33.003 - 160 K CG 24.877 - 160 K N 120.572 - 161 L HN 7.183 - 161 L HA 4.073 - 161 L C 178.540 - 161 L CA 57.568 - 161 L CB 41.122 - 161 L CG 25.909 - 161 L N 117.236 - 162 V HN 8.686 - 162 V HA 3.613 - 162 V C 178.542 - 162 V CA 68.231 - 162 V CB 32.249 - 162 V N 122.179 - 163 V HN 8.251 - 163 V HA 3.806 - 163 V C 177.678 - 163 V CA 66.601 - 163 V CB 31.739 - 163 V N 117.537 - 164 M HN 8.077 - 164 M HA 3.924 - 164 M C 177.561 - 164 M CA 61.056 - 164 M CB 36.179 - 164 M CG 36.105 - 164 M N 113.110 - 165 V HN 8.784 - 165 V HA 4.283 - 165 V C 174.814 - 165 V CA 65.765 - 165 V CB 31.599 - 165 V N 115.520 - 166 C HN 7.388 - 166 C HA 3.968 - 166 C C 177.282 - 166 C CA 64.220 - 166 C CB 26.891 - 166 C N 118.354 - 167 E HN 8.276 - 167 E HA 5.332 - 167 E C 180.928 - 167 E CA 57.245 - 167 E CB 26.234 - 167 E CG 33.590 - 167 E N 115.323 - 168 G HN 7.157 - 168 G HA2 3.781 - 168 G HA3 3.917 - 168 G C 174.258 - 168 G CA 46.995 - 168 G N 106.521 - 169 L HN 7.731 - 169 L HA 3.875 - 169 L C 179.410 - 169 L CA 57.944 - 169 L CB 42.914 - 169 L CG 25.910 - 169 L N 119.430 - 170 R HN 7.336 - 170 R HA 3.773 - 170 R C 177.426 - 170 R CA 59.445 - 170 R CB 34.997 - 170 R CG 27.236 - 170 R N 115.069 - 171 F HN 8.811 - 171 F HA 5.021 - 171 F C 176.124 - 171 F CA 58.572 - 171 F CB 42.155 - 171 F N 114.744 - 172 N HN 8.271 - 172 N HA 5.088 - 172 N C 178.011 - 172 N CA 55.196 - 172 N CB 38.604 - 172 N CG 175.273 - 172 N N 123.635 - 173 T HN 7.972 - 173 T HA 4.306 - 173 T C 176.952 - 173 T CA 64.007 - 173 T CB 68.115 - 173 T N 109.617 - 174 V HN 6.609 - 174 V HA 3.478 - 174 V C 176.908 - 174 V CA 66.252 - 174 V CB 31.885 - 174 V N 120.085 - 175 S HN 8.460 - 175 S HA 4.550 - 175 S C 177.944 - 175 S CA 62.181 - 175 S CB 61.592 - 175 S N 115.769 - 176 R HN 8.362 - 176 R HA 4.272 - 176 R C 179.501 - 176 R CA 59.921 - 176 R CB 30.400 - 176 R CG 27.674 - 176 R N 122.368 - 177 T HN 7.554 - 177 T HA 3.991 - 177 T CA 67.295 - 177 T CB 69.368 - 177 T N 118.947 - 178 V HN 8.806 - 178 V HA 3.402 - 178 V C 177.655 - 178 V CA 66.647 - 178 V CB 31.160 - 178 V N 122.056 - 179 D HN 8.038 - 179 D HA 4.374 - 179 D C 178.962 - 179 D CA 58.826 - 179 D CB 43.791 - 179 D N 117.718 - 180 A HN 7.775 - 180 A HA 4.289 - 180 A C 179.840 - 180 A CA 55.051 - 180 A CB 18.005 - 180 A N 119.428 - 181 G HN 7.419 - 181 G HA2 3.517 - 181 G HA3 4.750 - 181 G C 176.250 - 181 G CA 45.029 - 181 G N 102.709 - 182 F HN 7.878 - 182 F HA 4.076 - 182 F C 177.447 - 182 F CA 63.555 - 182 F CB 40.103 - 182 F N 125.258 - 183 N HN 7.738 - 183 N HA 4.953 - 183 N CA 52.497 - 183 N CB 38.489 - 183 N CG 176.899 - 183 N N 113.165 - 184 S HN 7.566 - 184 S HA 4.371 - 184 S C 176.496 - 184 S CA 58.538 - 184 S CB 63.833 - 184 S N 116.918 - 185 Q HN 7.604 - 185 Q HA 4.050 - 185 Q C 178.448 - 185 Q CA 58.379 - 185 Q CB 28.266 - 185 Q CG 33.277 - 185 Q N 119.829 - 186 H HA 4.704 - 186 H CA 55.619 - 186 H CB 30.797 - 187 G HN 7.422 - 187 G HA2 4.125 - 187 G HA3 4.125 - 187 G C 172.313 - 187 G CA 44.936 - 187 G N 108.649 - 188 V HN 8.387 - 188 V HA 4.730 - 188 V C 173.358 - 188 V CA 59.741 - 188 V CB 35.205 - 188 V N 117.242 - 189 T HN 7.795 - 189 T HA 4.717 - 189 T C 174.595 - 189 T CA 58.921 - 189 T CB 72.541 - 189 T N 114.772 - 190 L HN 9.453 - 190 L HA 4.493 - 190 L C 177.956 - 190 L CA 53.780 - 190 L CB 42.500 - 190 L CG 26.138 - 190 L N 120.269 - 191 T HN 8.566 - 191 T HA 4.498 - 191 T C 176.177 - 191 T CA 60.429 - 191 T CB 71.259 - 191 T N 110.322 - 192 V HN 8.654 - 192 V HA 3.547 - 192 V C 179.673 - 192 V CA 66.403 - 192 V CB 31.677 - 192 V N 120.934 - 193 T HN 8.099 - 193 T HA 3.796 - 193 T C 174.892 - 193 T CA 66.674 - 193 T CB 68.608 - 193 T N 116.725 - 194 Q HN 7.790 - 194 Q HA 3.863 - 194 Q C 179.827 - 194 Q CA 58.654 - 194 Q CB 30.323 - 194 Q CG 34.750 - 194 Q N 121.001 - 195 G HN 8.670 - 195 G HA2 3.394 - 195 G HA3 3.798 - 195 G C 174.681 - 195 G CA 47.927 - 195 G N 106.654 - 196 K HN 7.640 - 196 K HA 4.024 - 196 K C 179.616 - 196 K CA 59.371 - 196 K CB 32.529 - 196 K CG 25.220 - 196 K N 120.683 - 197 Q HN 7.439 - 197 Q HA 3.883 - 197 Q C 177.905 - 197 Q CA 59.131 - 197 Q CB 27.760 - 197 Q CG 34.000 - 197 Q N 116.442 - 198 V HN 7.750 - 198 V HA 3.371 - 198 V C 179.925 - 198 V CA 64.259 - 198 V CB 30.744 - 198 V N 118.839 - 199 Q HN 7.562 - 199 Q HA 4.310 - 199 Q C 176.521 - 199 Q CA 58.918 - 199 Q CB 29.296 - 199 Q CG 36.292 - 199 Q N 116.429 - 200 K HN 7.702 - 200 K HA 5.092 - 200 K C 176.386 - 200 K CA 54.107 - 200 K CB 32.085 - 200 K CG 24.817 - 200 K N 119.791 - 201 W HN 7.833 - 201 W HA 4.376 - 201 W C 178.628 - 201 W CA 63.812 - 201 W CB 28.537 - 201 W N 122.607 - 202 D HA 3.652 - 202 D CA 57.686 - 202 D CB 39.606 - 203 R HN 7.894 - 203 R HA 4.266 - 203 R C 179.879 - 203 R CA 57.208 - 203 R CB 28.926 - 203 R CG 27.220 - 203 R N 123.436 - 204 I HN 9.090 - 204 I HA 3.912 - 204 I C 177.764 - 204 I CA 64.932 - 204 I CB 38.824 - 204 I N 124.175 - 205 S HN 8.278 - 205 S HA 3.980 - 205 S C 174.764 - 205 S CA 63.582 - 205 S CB 62.436 - 205 S N 117.561 - 206 K HN 7.668 - 206 K HA 3.953 - 206 K C 179.268 - 206 K CA 59.992 - 206 K CB 32.461 - 206 K CG 24.806 - 206 K N 121.884 - 207 A HN 8.004 - 207 A HA 4.068 - 207 A C 178.354 - 207 A CA 54.493 - 207 A CB 17.749 - 207 A N 124.046 - 208 A HN 8.230 - 208 A HA 4.282 - 208 A C 180.825 - 208 A CA 55.679 - 208 A CB 16.800 - 208 A N 120.543 - 209 F HN 7.552 - 209 F HA 3.947 - 209 F C 178.991 - 209 F CA 62.213 - 209 F CB 38.926 - 209 F N 118.177 - 210 E HN 8.158 - 210 E HA 4.177 - 210 E C 180.083 - 210 E CA 60.250 - 210 E CB 29.576 - 210 E CG 36.919 - 210 E N 125.288 - 211 W HN 8.915 - 211 W HA 4.838 - 211 W C 178.011 - 211 W CA 58.470 - 211 W CB 29.252 - 211 W N 119.091 - 212 A HN 7.453 - 212 A HA 4.147 - 212 A C 178.570 - 212 A CA 54.811 - 212 A CB 17.882 - 212 A N 124.141 - 213 D HN 7.163 - 213 D HA 4.676 - 213 D C 176.403 - 213 D CA 55.002 - 213 D CB 41.951 - 213 D N 115.502 - 214 H HN 7.913 - 214 H HA 5.237 - 214 H C 173.630 - 214 H CA 53.060 - 214 H CB 30.163 - 214 H N 117.782 - 215 P HA 4.885 - 215 P CA 65.442 - 215 P CB 32.540 - 215 P CG 27.215 - 216 T HN 7.856 - 216 T HA 4.540 - 216 T C 175.068 - 216 T CA 60.338 - 216 T CB 68.742 - 216 T N 106.652 - 217 A HN 7.831 - 217 A HA 4.143 - 217 A C 178.368 - 217 A CA 53.460 - 217 A CB 18.612 - 217 A N 126.324 - 218 V HN 8.693 - 218 V HA 4.251 - 218 V C 176.313 - 218 V CA 62.666 - 218 V CB 31.841 - 218 V N 126.353 - 219 I HN 8.699 - 219 I HA 4.508 - 219 I C 175.487 - 219 I CA 58.697 - 219 I CB 38.900 - 219 I N 129.706 - 220 P HA 4.362 - 220 P CA 66.117 - 220 P CB 31.204 - 220 P CG 28.638 - 221 D HA 4.334 - 221 D CA 57.096 - 221 D CB 40.047 - 222 M HN 7.544 - 222 M HA 4.720 - 222 M C 179.146 - 222 M CA 55.552 - 222 M CB 33.230 - 222 M N 116.065 - 223 Q HN 8.002 - 223 Q HA 3.871 - 223 Q C 180.980 - 223 Q CA 59.788 - 223 Q CB 28.275 - 223 Q CG 34.171 - 223 Q N 123.621 - 224 K HN 8.070 - 224 K HA 4.126 - 224 K C 177.501 - 224 K CA 58.787 - 224 K CB 32.566 - 224 K CG 25.288 - 224 K N 119.222 - 225 L HN 7.178 - 225 L HA 4.435 - 225 L C 176.479 - 225 L CA 53.886 - 225 L CB 44.047 - 225 L CG 25.998 - 225 L N 118.236 - 226 G HN 7.891 - 226 G HA2 3.780 - 226 G HA3 4.087 - 226 G C 174.223 - 226 G CA 45.804 - 226 G N 108.239 - 227 I HN 7.834 - 227 I HA 4.112 - 227 I C 174.936 - 227 I CA 60.619 - 227 I CB 37.852 - 227 I N 122.340 - 228 K HN 8.609 - 228 K HA 3.989 - 228 K C 176.638 - 228 K CA 59.340 - 228 K CB 33.609 - 228 K CG 24.780 - 228 K N 124.543 - 229 D HN 7.156 - 229 D HA 4.011 - 229 D C 174.932 - 229 D CA 52.553 - 229 D CB 42.207 - 229 D N 113.242 - 230 K HN 7.507 - 230 K HA 3.193 - 230 K C 178.160 - 230 K CA 57.937 - 230 K CB 31.839 - 230 K CG 23.390 - 230 K N 117.128 - 231 N HN 7.792 - 231 N HA 4.286 - 231 N C 178.117 - 231 N CA 56.009 - 231 N CB 37.510 - 231 N CG 176.230 - 231 N N 121.448 - 232 E HN 8.353 - 232 E HA 4.125 - 232 E C 179.897 - 232 E CA 59.361 - 232 E CB 29.152 - 232 E CG 36.366 - 232 E N 123.557 - 233 A HN 7.921 - 233 A HA 3.995 - 233 A C 178.797 - 233 A CA 55.609 - 233 A CB 17.604 - 233 A N 121.317 - 234 A HN 7.559 - 234 A HA 4.240 - 234 A C 178.553 - 234 A CA 54.077 - 234 A CB 17.868 - 234 A N 120.768 - 235 R HN 7.315 - 235 R HA 4.263 - 235 R C 178.243 - 235 R CA 57.573 - 235 R CB 30.378 - 235 R CG 27.892 - 235 R N 116.462 - 236 I HN 7.583 - 236 I HA 4.260 - 236 I C 176.587 - 236 I CA 64.231 - 236 I CB 41.096 - 236 I N 120.379 - 237 V HN 8.499 - 237 V HA 4.307 - 237 V C 173.385 - 237 V CA 62.227 - 237 V CB 34.253 - 237 V N 121.640 - 238 A HN 9.200 - 238 A HA 4.498 - 238 A C 177.290 - 238 A CA 53.515 - 238 A CB 20.002 - 238 A N 129.312 - 239 L HN 7.276 - 239 L HA 4.887 - 239 L C 174.794 - 239 L CA 54.004 - 239 L CB 47.215 - 239 L CG 26.826 - 239 L N 117.652 - 240 V HN 7.876 - 240 V HA 4.268 - 240 V C 173.836 - 240 V CA 60.110 - 240 V CB 34.885 - 240 V N 117.158 - 241 K HN 7.215 - 241 K HA 3.727 - 241 K C 175.518 - 241 K CA 57.121 - 241 K CB 32.297 - 241 K CG 25.662 - 241 K N 124.497 - 242 N HN 8.566 - 242 N HA 4.125 - 242 N C 176.043 - 242 N CA 53.772 - 242 N CB 38.068 - 242 N CG 177.713 - 242 N N 126.373 - 243 Q HN 7.014 - 243 Q HA 4.102 - 243 Q C 175.762 - 243 Q CA 54.442 - 243 Q CB 28.919 - 243 Q CG 32.784 - 243 Q N 123.191 - 244 T HN 8.099 - 244 T HA 4.211 - 244 T C 174.360 - 244 T CA 62.227 - 244 T CB 69.587 - 244 T N 116.822 - 245 T HN 8.056 - 245 T HA 4.338 - 245 T C 174.169 - 245 T CA 61.241 - 245 T CB 69.832 - 245 T N 117.732 - 246 A HN 8.242 - 246 A HA 4.293 - 246 A C 177.071 - 246 A CA 52.253 - 246 A CB 19.507 - 246 A N 127.647 - 247 A HN 8.163 - 247 A HA 4.280 - 247 A C 176.361 - 247 A CA 52.282 - 247 A CB 19.368 - 247 A N 125.310 - 248 A HN 7.780 - 248 A HA 4.084 - 248 A C 182.428 - 248 A CA 53.701 - 248 A CB 20.287 - 248 A N 129.911 - -S2 -1 0.627417484191 M -2 0.636378763923 K -3 0.669435125594 R -4 0.712423022339 I -5 0.731219470747 V -6 0.740643572719 P -7 0.755135443018 K -8 0.809700106858 F -9 0.850831101615 T -10 0.874521045035 E -11 0.875635843962 I -12 0.877642886183 F -13 0.876568368072 P -14 0.858797608304 V -15 0.804533782777 E -16 0.743810813105 D -17 0.712386690212 A -18 0.720259273691 N -19 0.776108410917 Y -20 0.837270235751 P -21 0.889659959299 Y -22 0.889066162044 S -23 0.874270976046 A -24 0.869750157822 F -25 0.883336350594 I -26 0.898325268704 A -27 0.905810721371 S -28 0.910385196387 V -29 0.918099858942 R -30 0.919419502468 K -31 0.914720981825 D -32 0.900733567531 V -33 0.876993768225 I -34 0.842021471981 K -35 0.808186740047 H -36 0.787149886141 C -37 0.784711773796 T -38 0.786113916691 D -39 0.787655973683 H -40 0.752639050882 K -41 0.727593370442 G -42 0.70430198331 I -43 0.709974999426 F -44 0.695219668978 Q -45 0.695652027929 P -46 0.706033349042 V -47 0.725116392329 L -48 0.683983511603 P -49 0.679291163241 P -50 0.698990688092 E -51 0.777870948133 K -52 0.785998363298 K -53 0.744343092775 V -54 0.728276889318 P -55 0.750141066012 E -56 0.822500795071 L -57 0.879309334798 W -58 0.919133990995 L -59 0.938319223863 Y -60 0.93407856083 T -61 0.91872419663 E -62 0.895006352549 L -63 0.872548409838 K -64 0.843550862191 T -65 0.817795145817 R -66 0.807413664779 T -67 0.833263515488 S -68 0.866883391236 S -69 0.888946638782 I -70 0.880035988901 T -71 0.882575088214 L -72 0.884021818699 A -73 0.891745288592 I -74 0.886822804721 R -75 0.888234551211 M -76 0.881573709798 D -77 0.859778087299 N -78 0.83560959461 L -79 0.827671615668 Y -80 0.848999606933 L -81 0.887689504119 V -82 0.917834919172 G -83 0.930288641629 F -84 0.90449497485 R -85 0.860141392469 T -86 0.806541246958 P -87 0.76685691645 G -88 0.744359365278 G -89 0.744743917327 V -90 0.777366851728 W -91 0.823935585522 W -92 0.869886934876 E -93 0.89034920453 F -94 0.902987720981 G -95 0.903095869821 K -96 0.886591891891 D -97 0.836047564553 G -98 0.804273827509 D -99 0.789757684433 T -100 0.824213003839 H -101 0.854779637032 L -102 0.885519222084 L -103 0.888014140624 G -104 0.879141422553 D -105 0.853116662585 N -106 0.831848002365 P -107 0.818907668198 R -108 0.8179265215 W -109 0.824384707416 L -110 0.837525158976 G -111 0.866516602676 F -112 0.882776049389 G -113 0.903501047806 G -114 0.899566409569 R -115 0.908937996926 Y -116 0.890104669369 Q -117 0.879812182177 D -118 0.836703602759 L -119 0.804435671206 I -120 0.754765427538 G -121 0.737899368781 N -122 0.746483445252 K -123 0.787197091338 G -124 0.817878100237 L -125 0.81097014087 E -126 0.770275528479 T -127 0.75770485297 V -128 0.783495810867 T -129 0.850464647717 M -130 0.901917631293 G -131 0.920830847897 R -132 0.912691346605 A -133 0.909943486722 E -134 0.908358547736 M -135 0.915003032159 T -136 0.90920077499 R -137 0.905632877348 A -138 0.906207754364 V -139 0.90607554149 N -140 0.896445701739 D -141 0.855473705605 L -142 0.812591990748 A -143 0.765521573663 K -144 0.742882015307 K -148 0.543782470132 L -150 0.47751138398 P -154 0.898706519629 T -155 0.896742761804 K -156 0.887222934556 S -157 0.873105905867 K -158 0.872334485969 L -159 0.870796465155 V -160 0.889568293345 K -161 0.896370557023 L -162 0.912967012628 V -163 0.911129244483 V -164 0.91913799533 M -165 0.919845974922 V -166 0.921095621533 C -167 0.905557675521 E -168 0.885471142895 G -169 0.874913093011 L -170 0.872503885633 R -171 0.86064970789 F -172 0.85743503749 N -173 0.859789450999 T -174 0.880995273373 V -175 0.893770379796 S -176 0.903394659205 R -177 0.916519952459 T -178 0.920019512091 V -179 0.920001081013 D -180 0.905977767914 A -181 0.897601457238 G -182 0.881409808185 F -183 0.857797784745 N -184 0.823796575126 S -185 0.8047281692 Q -186 0.807253429558 H -187 0.827217711315 G -188 0.847395625973 V -189 0.835949521429 T -190 0.836201659959 L -191 0.841935897641 T -192 0.878373328225 V -193 0.88766290441 T -194 0.88674311743 Q -195 0.879075775461 G -196 0.887966126575 K -197 0.894625592088 Q -198 0.896403537819 V -199 0.892777971849 Q -200 0.900785987934 K -201 0.909313860001 W -202 0.910662688187 D -203 0.892196970619 R -204 0.885709871173 I -205 0.8786482738 S -206 0.880068399265 K -207 0.877890061222 A -208 0.889257436306 A -209 0.899569224483 F -210 0.891702029453 E -211 0.864252166345 W -212 0.835168632178 A -213 0.823156793349 D -214 0.813880640569 H -215 0.800902839147 P -216 0.765712820897 T -217 0.743477644554 A -218 0.751908394862 V -219 0.799765178861 I -220 0.851656844329 P -221 0.888078480008 D -222 0.890748976974 M -223 0.88974422364 Q -224 0.833842745771 K -225 0.779012066642 L -226 0.717864335674 G -227 0.733530042565 I -228 0.780056212577 K -229 0.85884192959 D -230 0.893537491505 K -231 0.90074160854 N -232 0.887452143417 E -233 0.855300234907 A -234 0.815561052804 A -235 0.793806824724 R -236 0.776379113173 I -237 0.793138963671 V -238 0.812084088098 A -239 0.850464805779 L -240 0.854124106866 V -241 0.84507778343 K -242 0.817103334953 N -243 0.774462666551 Q -244 0.656938734599 T -245 0.5597804441 T -246 0.438106899263 A -247 0.370187991746 A -248 0.323819855098 A - -pH -6.80 diff --git a/train_model/shifts/15372.tab b/train_model/shifts/15372.tab deleted file mode 100644 index 7fc6209..0000000 --- a/train_model/shifts/15372.tab +++ /dev/null @@ -1,541 +0,0 @@ - -DATA SEQUENCE NEcVSKGFGc LPQSDcPQEA RLSYGGcSTV ccDLSKLTGc KGKGGEcNPL -DATA SEQUENCE DRQcKELQAE SAScGKGQKc cVWLH - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 N C 174.006 - 1 N CA 53.509 - 1 N CB 39.113 - 1 N N 108.520 - 2 E HN 8.981 - 2 E HA 3.907 - 2 E C 176.360 - 2 E CA 60.304 - 2 E CB 29.943 - 2 E CG 36.897 - 2 E N 130.121 - 3 c HN 8.621 - 3 c HA 4.007 - 3 c C 175.872 - 3 c CA 60.878 - 3 c CB 40.833 - 3 c N 117.819 - 4 V HN 7.452 - 4 V HA 3.976 - 4 V C 181.462 - 4 V CA 65.071 - 4 V CB 32.769 - 4 V N 117.425 - 5 S HN 8.687 - 5 S HA 4.203 - 5 S C 176.180 - 5 S CA 62.908 - 5 S N 119.771 - 6 K HN 7.654 - 6 K HA 4.107 - 6 K C 175.319 - 6 K CA 56.610 - 6 K CB 33.052 - 6 K CG 25.618 - 6 K N 119.141 - 7 G HN 7.788 - 7 G HA2 3.845 - 7 G HA3 3.575 - 7 G C 173.951 - 7 G CA 44.937 - 7 G N 105.308 - 8 F HN 7.653 - 8 F HA 5.121 - 8 F C 173.509 - 8 F CA 56.464 - 8 F CB 39.288 - 8 F N 121.610 - 9 G HN 7.858 - 9 G HA2 4.598 - 9 G HA3 3.781 - 9 G C 171.051 - 9 G CA 45.064 - 9 G N 104.009 - 10 c HN 8.568 - 10 c HA 5.615 - 10 c C 175.256 - 10 c CA 52.817 - 10 c CB 37.847 - 10 c N 119.905 - 11 L HN 9.257 - 11 L HA 4.971 - 11 L N 128.013 - 12 P HA 4.362 - 12 P C 177.869 - 12 P CA 63.244 - 12 P CB 32.812 - 12 P CG 28.686 - 13 Q HN 9.295 - 13 Q HA 3.716 - 13 Q C 177.775 - 13 Q CA 60.778 - 13 Q CB 28.449 - 13 Q CG 34.721 - 13 Q N 123.453 - 14 S HN 8.253 - 14 S HA 4.014 - 14 S C 174.805 - 14 S CA 60.790 - 14 S CB 63.010 - 14 S N 110.942 - 15 D HN 7.709 - 15 D HA 4.798 - 15 D C 173.985 - 15 D CA 54.493 - 15 D CB 43.211 - 15 D N 119.678 - 16 c HN 7.352 - 16 c HA 5.178 - 16 c N 120.000 - 17 P HA 4.460 - 17 P C 176.709 - 17 P CA 63.272 - 17 P CB 32.899 - 17 P CG 27.584 - 18 Q HN 8.822 - 18 Q HA 3.520 - 18 Q C 178.062 - 18 Q CA 60.724 - 18 Q CB 28.971 - 18 Q CG 33.705 - 18 Q N 121.193 - 19 E HN 9.579 - 19 E HA 4.168 - 19 E C 176.076 - 19 E CA 58.927 - 19 E CB 28.772 - 19 E CG 36.404 - 19 E N 116.364 - 20 A HN 8.301 - 20 A HA 4.514 - 20 A C 175.218 - 20 A CA 51.276 - 20 A CB 20.551 - 20 A N 122.364 - 21 R HN 7.111 - 21 R HA 4.557 - 21 R C 176.420 - 21 R CA 57.565 - 21 R CB 31.129 - 21 R CG 28.689 - 21 R N 119.064 - 22 L HN 8.501 - 22 L HA 4.594 - 22 L C 177.727 - 22 L CA 52.987 - 22 L CB 46.282 - 22 L N 123.232 - 23 S HN 8.327 - 23 S HA 4.311 - 23 S C 174.681 - 23 S CA 58.636 - 23 S CB 63.589 - 23 S N 115.174 - 24 Y HN 6.036 - 24 Y HA 4.546 - 24 Y C 176.274 - 24 Y CA 57.589 - 24 Y CB 39.333 - 24 Y N 118.330 - 25 G HN 9.098 - 25 G HA2 4.410 - 25 G HA3 3.971 - 25 G C 172.146 - 25 G CA 45.208 - 25 G N 109.486 - 26 G HN 8.127 - 26 G HA2 4.782 - 26 G HA3 3.538 - 26 G C 175.468 - 26 G CA 45.230 - 26 G N 103.483 - 27 c HN 8.990 - 27 c HA 5.025 - 27 c C 175.970 - 27 c CA 52.511 - 27 c CB 37.726 - 27 c N 118.929 - 28 S HN 9.289 - 28 S HA 4.784 - 28 S C 175.284 - 28 S CA 60.432 - 28 S CB 63.091 - 28 S N 118.958 - 29 T HN 6.905 - 29 T HA 4.370 - 29 T C 172.916 - 29 T CA 60.211 - 29 T CB 66.261 - 29 T N 112.054 - 30 V HN 8.444 - 30 V HA 4.521 - 30 V C 172.259 - 30 V CA 60.443 - 30 V CB 35.400 - 30 V N 121.183 - 31 c HN 8.694 - 31 c HA 5.040 - 31 c C 172.576 - 31 c CA 56.732 - 31 c CB 38.456 - 31 c N 124.921 - 32 c HN 9.791 - 32 c HA 5.160 - 32 c C 173.026 - 32 c CA 55.951 - 32 c CB 49.477 - 32 c N 131.977 - 33 D HN 9.331 - 33 D HA 4.909 - 33 D C 176.025 - 33 D CA 53.061 - 33 D CB 39.773 - 33 D N 126.220 - 34 L HN 7.947 - 34 L HA 3.972 - 34 L C 179.100 - 34 L CA 57.421 - 34 L CB 40.894 - 34 L CG 28.378 - 34 L N 123.799 - 35 S HN 8.493 - 35 S HA 4.359 - 35 S C 175.855 - 35 S CA 61.401 - 35 S CB 63.389 - 35 S N 114.769 - 36 K HN 7.670 - 36 K HA 4.361 - 36 K C 176.356 - 36 K CA 56.352 - 36 K CB 33.178 - 36 K CG 25.875 - 36 K N 120.381 - 37 L HN 7.406 - 37 L HA 4.508 - 37 L C 176.769 - 37 L CA 54.704 - 37 L CB 42.242 - 37 L CG 26.736 - 37 L N 119.448 - 38 T HN 7.914 - 38 T HA 4.522 - 38 T C 175.706 - 38 T CA 61.167 - 38 T CB 71.530 - 38 T N 111.327 - 39 G HN 8.539 - 39 G HA2 4.083 - 39 G HA3 3.987 - 39 G C 174.305 - 39 G CA 46.097 - 39 G N 110.116 - 40 c HN 7.959 - 40 c HA 3.933 - 40 c C 176.285 - 40 c CA 59.324 - 40 c CB 38.632 - 40 c N 117.472 - 41 K HN 8.493 - 41 K HA 4.389 - 41 K C 180.907 - 41 K CA 58.937 - 41 K CB 32.340 - 41 K CG 25.167 - 41 K N 118.794 - 42 G HN 7.846 - 42 G HA2 3.949 - 42 G HA3 3.672 - 42 G C 174.604 - 42 G CA 47.000 - 42 G N 107.634 - 43 K HN 7.283 - 43 K HA 4.455 - 43 K C 176.289 - 43 K CA 54.671 - 43 K CB 32.545 - 43 K CG 24.997 - 43 K N 117.605 - 44 G HN 7.852 - 44 G HA2 4.226 - 44 G HA3 3.852 - 44 G C 174.885 - 44 G CA 45.887 - 44 G N 106.353 - 45 G HN 8.094 - 45 G HA2 4.725 - 45 G HA3 3.267 - 45 G C 172.289 - 45 G CA 44.658 - 45 G N 108.196 - 46 E HN 9.027 - 46 E HA 4.576 - 46 E C 176.927 - 46 E CA 55.005 - 46 E CB 34.776 - 46 E CG 36.686 - 46 E N 117.227 - 47 c HN 9.464 - 47 c HA 5.363 - 47 c C 174.559 - 47 c CA 55.568 - 47 c CB 37.623 - 47 c N 129.581 - 48 N HN 9.791 - 48 N HA 5.281 - 48 N N 125.864 - 49 P HA 4.725 - 49 P C 176.910 - 49 P CA 63.224 - 49 P CB 33.044 - 49 P CG 28.354 - 50 L HN 7.464 - 50 L HA 3.636 - 50 L C 177.206 - 50 L CA 58.112 - 50 L CB 42.404 - 50 L CG 27.038 - 50 L N 117.740 - 51 D HN 8.163 - 51 D HA 4.403 - 51 D C 176.581 - 51 D CA 54.242 - 51 D CB 40.235 - 51 D N 113.374 - 52 R HN 7.556 - 52 R HA 4.188 - 52 R C 176.052 - 52 R CA 55.875 - 52 R CB 31.039 - 52 R CG 27.371 - 52 R N 121.820 - 53 Q HN 8.962 - 53 Q HA 4.485 - 53 Q C 175.141 - 53 Q CA 56.006 - 53 Q CB 28.080 - 53 Q CG 34.040 - 53 Q N 127.783 - 54 c HN 8.067 - 54 c HA 4.758 - 54 c C 171.469 - 54 c CA 54.032 - 54 c CB 43.805 - 54 c N 120.676 - 55 K HN 8.666 - 55 K HA 4.272 - 55 K C 173.031 - 55 K CA 56.356 - 55 K CB 31.689 - 55 K CG 24.872 - 55 K N 123.037 - 56 E HN 8.454 - 56 E HA 4.744 - 56 E C 177.082 - 56 E CA 55.389 - 56 E CB 31.747 - 56 E CG 36.612 - 56 E N 129.319 - 57 L HN 8.648 - 57 L HA 4.587 - 57 L C 176.109 - 57 L CA 53.125 - 57 L CB 40.818 - 57 L CG 27.621 - 57 L N 129.908 - 58 Q HN 8.080 - 58 Q HA 3.967 - 58 Q C 178.413 - 58 Q CA 60.633 - 58 Q CB 28.800 - 58 Q CG 34.295 - 58 Q N 122.793 - 59 A HN 8.919 - 59 A HA 4.165 - 59 A C 178.491 - 59 A CA 54.806 - 59 A CB 19.061 - 59 A N 120.162 - 60 E HN 7.586 - 60 E HA 4.979 - 60 E C 179.093 - 60 E CA 54.679 - 60 E CB 30.933 - 60 E CG 35.249 - 60 E N 111.041 - 61 S HN 7.948 - 61 S HA 4.106 - 61 S C 176.082 - 61 S CA 63.868 - 61 S CB 62.896 - 61 S N 121.725 - 62 A HN 8.874 - 62 A HA 4.219 - 62 A C 179.966 - 62 A CA 55.189 - 62 A CB 17.658 - 62 A N 124.831 - 63 S HN 7.825 - 63 S HA 4.353 - 63 S C 175.627 - 63 S CA 60.785 - 63 S CB 64.097 - 63 S N 113.211 - 64 c HN 7.761 - 64 c HA 4.736 - 64 c C 174.994 - 64 c CA 55.364 - 64 c CB 38.530 - 64 c N 119.991 - 65 G HN 7.520 - 65 G HA2 4.212 - 65 G HA3 3.863 - 65 G C 172.915 - 65 G CA 44.366 - 65 G N 106.807 - 66 K HN 8.267 - 66 K HA 4.081 - 66 K C 178.702 - 66 K CA 58.241 - 66 K CB 32.641 - 66 K CG 24.841 - 66 K N 119.181 - 67 G HN 9.284 - 67 G HA2 4.192 - 67 G HA3 3.696 - 67 G C 173.817 - 67 G CA 45.935 - 67 G N 112.948 - 68 Q HN 7.793 - 68 Q HA 5.158 - 68 Q C 173.101 - 68 Q CA 54.658 - 68 Q CB 34.783 - 68 Q N 118.408 - 69 K HN 9.464 - 69 K HA 4.665 - 69 K C 172.805 - 69 K CA 53.947 - 69 K CB 36.169 - 69 K N 115.158 - 70 c HN 9.132 - 70 c HA 4.886 - 70 c C 173.966 - 70 c CA 55.275 - 70 c CB 38.909 - 70 c N 121.865 - 71 c HN 8.786 - 71 c HA 5.069 - 71 c C 173.672 - 71 c CA 53.513 - 71 c CB 41.076 - 71 c N 127.839 - 72 V HN 8.485 - 72 V HA 4.255 - 72 V C 174.816 - 72 V CA 61.653 - 72 V CB 34.204 - 72 V N 117.742 - 73 W HN 8.700 - 73 W HA 4.857 - 73 W C 175.663 - 73 W CA 56.631 - 73 W CB 30.661 - 73 W N 126.523 - 74 L HN 8.296 - 74 L HA 4.359 - 74 L C 176.243 - 74 L CA 55.486 - 74 L CB 42.568 - 74 L CG 27.273 - 74 L N 124.477 - 75 H HN 7.977 - 75 H HA 4.428 - 75 H N 124.219 - -S2 -1 0.859987665048 N -2 0.853731974503 E -3 0.848889832093 C -4 0.854811256358 V -5 0.834205414778 S -6 0.812051582004 K -7 0.799857694362 G -8 0.8396443841 F -9 0.885510517306 G -10 0.908206857789 C -11 0.895033024018 L -12 0.873563415203 P -13 0.864171516241 Q -14 0.843770797615 S -15 0.802106444663 D -16 0.793200096199 C -17 0.8035451131 P -18 0.855472024456 Q -19 0.848298668246 E -20 0.830268957877 A -21 0.755943596906 R -22 0.71850951253 L -23 0.698372465057 S -24 0.745921004241 Y -25 0.80472277184 G -26 0.858860507726 G -27 0.876988790268 C -28 0.866696074813 S -29 0.868504311746 T -30 0.883504053473 V -31 0.900629240578 C -32 0.901508096138 C -33 0.851696331752 D -34 0.805284083768 L -35 0.751260088197 S -36 0.708984290052 K -37 0.671926788772 L -38 0.679487585674 T -39 0.730606939369 G -40 0.802027454116 C -41 0.834405897165 K -42 0.810974786692 G -43 0.801357832676 K -44 0.791986621313 G -45 0.832835237153 G -46 0.854440561356 E -47 0.883876048476 C -48 0.871959456659 N -49 0.858065675237 P -50 0.837257115165 L -51 0.801353770822 D -52 0.800656880651 R -53 0.812678556885 Q -54 0.857138078835 C -55 0.851457079459 K -56 0.855382378306 E -57 0.854421543641 L -58 0.877053723341 Q -59 0.884862633617 A -60 0.89507373385 E -61 0.887576205671 S -62 0.867337748961 A -63 0.843427004024 S -64 0.831500699898 C -65 0.815648657804 G -66 0.820198160987 K -67 0.838509509462 G -68 0.880402828807 Q -69 0.907540745082 K -70 0.907851459245 C -71 0.88782378177 C -72 0.792966397375 V -73 0.704734365936 W -74 0.592027434947 L -75 0.558133510659 H - -pH -5.60 diff --git a/train_model/shifts/15385.tab b/train_model/shifts/15385.tab deleted file mode 100644 index 3232979..0000000 --- a/train_model/shifts/15385.tab +++ /dev/null @@ -1,1021 +0,0 @@ - -DATA SEQUENCE MDDIYKAAVE QLTEEQKNEF KAAFDIFVLG AEDGSISTKE LGKVMRMLGQ -DATA SEQUENCE NPTPEELQEM IDEVDEDGSG TVDFDEFLVM MVRSMKDDSK GKSEEELSDL -DATA SEQUENCE FRMWDKNADG YIDLDELKIM LQATGETITE DDIEELMKDG DKNNDGRIDY -DATA SEQUENCE DEFLEFMKGV E -DATA SEQUENCE DEFLEFMKGV E - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 D HN 8.550 - 3 D HA 4.461 - 3 D CA 56.250 - 3 D CB 41.220 - 3 D N 123.450 - 4 I HN 8.270 - 4 I HA 3.918 - 4 I CA 63.700 - 4 I CB 37.700 - 4 I N 119.790 - 5 Y HN 7.610 - 5 Y HA 4.484 - 5 Y CA 59.590 - 5 Y CB 37.860 - 5 Y N 121.220 - 6 K HN 7.860 - 6 K HA 3.994 - 6 K CA 59.570 - 6 K CB 32.520 - 6 K CG 25.210 - 6 K N 121.160 - 7 A HN 7.930 - 7 A HA 4.162 - 7 A CA 54.500 - 7 A CB 18.000 - 7 A N 120.730 - 8 A HN 7.520 - 8 A HA 4.190 - 8 A CA 54.580 - 8 A CB 18.440 - 8 A N 120.410 - 9 V HN 8.110 - 9 V HA 3.595 - 9 V CA 66.140 - 9 V CB 31.870 - 9 V N 119.540 - 10 E HN 7.810 - 10 E HA 4.035 - 10 E CA 58.220 - 10 E CB 29.360 - 10 E CG 36.490 - 10 E N 119.120 - 11 Q HN 7.370 - 11 Q HA 4.275 - 11 Q CA 55.610 - 11 Q CB 29.410 - 11 Q CG 34.180 - 11 Q N 115.310 - 12 L HN 7.340 - 12 L HA 4.497 - 12 L CA 55.100 - 12 L CB 43.130 - 12 L CG 26.470 - 12 L N 121.180 - 13 T HN 8.900 - 13 T HA 4.419 - 13 T CA 60.690 - 13 T CB 71.060 - 13 T N 114.310 - 14 E HN 8.900 - 14 E HA 3.964 - 14 E CA 59.700 - 14 E CB 29.300 - 14 E CG 36.510 - 14 E N 121.960 - 15 E HN 8.500 - 15 E HA 4.028 - 15 E CA 60.100 - 15 E CB 29.200 - 15 E CG 36.610 - 15 E N 118.160 - 16 Q HN 7.800 - 16 Q HA 3.791 - 16 Q CA 58.900 - 16 Q CB 29.600 - 16 Q CG 34.920 - 16 Q N 119.860 - 17 K HN 8.360 - 17 K HA 3.847 - 17 K CA 61.590 - 17 K CB 32.020 - 17 K CG 27.280 - 17 K N 118.430 - 18 N HN 8.490 - 18 N HA 4.527 - 18 N CA 55.890 - 18 N CB 37.790 - 18 N N 117.900 - 19 E HN 8.010 - 19 E HA 4.171 - 19 E CA 59.460 - 19 E CB 29.160 - 19 E CG 36.020 - 19 E N 123.750 - 20 F HN 8.490 - 20 F HA 5.028 - 20 F CA 58.270 - 20 F CB 37.390 - 20 F N 119.810 - 21 K HN 8.900 - 21 K HA 3.945 - 21 K CA 58.860 - 21 K CB 32.250 - 21 K CG 24.390 - 21 K N 122.290 - 22 A HN 7.870 - 22 A HA 4.160 - 22 A CA 54.710 - 22 A CB 17.910 - 22 A N 120.580 - 23 A HN 7.460 - 23 A HA 4.251 - 23 A CA 54.700 - 23 A CB 18.710 - 23 A N 119.420 - 24 F HN 8.370 - 24 F HA 3.609 - 24 F CA 62.200 - 24 F CB 40.360 - 24 F N 119.800 - 25 D HN 8.730 - 25 D HA 4.349 - 25 D CA 56.690 - 25 D CB 40.240 - 25 D N 116.250 - 26 I HN 7.240 - 26 I HA 3.662 - 26 I CA 63.890 - 26 I CB 37.490 - 26 I N 119.550 - 27 F HN 7.530 - 27 F HA 4.360 - 27 F CA 59.440 - 27 F CB 39.480 - 27 F N 118.270 - 28 V HN 7.500 - 28 V HA 3.925 - 28 V CA 62.540 - 28 V CB 32.010 - 28 V N 115.740 - 29 L HN 7.660 - 29 L HA 4.100 - 29 L CA 56.340 - 29 L CB 41.000 - 29 L CG 26.810 - 29 L N 123.240 - 30 G HN 8.360 - 30 G HA2 3.964 - 30 G HA3 3.873 - 30 G CA 45.400 - 30 G N 108.880 - 31 A HN 7.780 - 31 A HA 4.372 - 31 A CA 52.380 - 31 A CB 19.510 - 31 A N 124.310 - 32 E HN 8.810 - 32 E HA 4.387 - 32 E CA 58.320 - 32 E CB 29.760 - 32 E CG 36.050 - 32 E N 123.670 - 33 D HN 8.240 - 33 D HA 4.676 - 33 D CA 53.540 - 33 D CB 40.780 - 33 D N 117.790 - 34 G HN 7.940 - 34 G HA2 3.969 - 34 G HA3 3.969 - 34 G CA 46.380 - 34 G N 107.220 - 35 S HN 7.740 - 35 S HA 5.023 - 35 S CA 57.390 - 35 S CB 65.760 - 35 S N 113.750 - 36 I HN 8.490 - 36 I HA 4.345 - 36 I CA 61.560 - 36 I CB 32.010 - 36 I N 117.840 - 37 S HN 8.910 - 37 S HA 4.697 - 37 S CA 57.860 - 37 S CB 64.300 - 37 S N 121.130 - 38 T HN 8.500 - 38 T HA 3.766 - 38 T CA 65.700 - 38 T CB 67.700 - 38 T N 116.960 - 39 K HN 8.000 - 39 K HA 4.239 - 39 K CA 58.400 - 39 K CB 32.300 - 39 K CG 24.920 - 39 K N 120.760 - 40 E HN 7.600 - 40 E HA 4.362 - 40 E CA 56.600 - 40 E CB 30.000 - 40 E CG 36.410 - 40 E N 117.760 - 41 L HN 7.600 - 41 L HA 3.841 - 41 L CA 57.500 - 41 L CB 42.200 - 41 L CG 27.130 - 41 L N 119.860 - 42 G HN 8.630 - 42 G HA2 3.522 - 42 G HA3 3.851 - 42 G CA 47.780 - 42 G N 107.030 - 43 K HN 7.340 - 43 K HA 3.985 - 43 K CA 59.490 - 43 K CB 32.430 - 43 K CG 25.360 - 43 K N 121.550 - 44 V HN 7.470 - 44 V HA 3.492 - 44 V CA 65.790 - 44 V CB 31.440 - 44 V N 120.430 - 45 M HN 8.210 - 45 M HA 4.095 - 45 M CA 58.660 - 45 M CB 31.260 - 45 M CG 33.260 - 45 M N 116.610 - 46 R HN 7.910 - 46 R HA 4.595 - 46 R CA 59.110 - 46 R CB 29.990 - 46 R CG 28.250 - 46 R N 119.440 - 47 M HN 7.980 - 47 M HA 4.290 - 47 M CA 58.960 - 47 M CB 32.500 - 47 M CG 32.510 - 47 M N 122.320 - 48 L HN 7.530 - 48 L HA 4.541 - 48 L CA 54.490 - 48 L CB 42.080 - 48 L CG 26.600 - 48 L N 118.370 - 49 G HN 7.840 - 49 G HA2 3.822 - 49 G HA3 4.263 - 49 G CA 45.560 - 49 G N 107.640 - 50 Q HN 8.140 - 50 Q HA 4.508 - 50 Q CA 54.030 - 50 Q CB 30.900 - 50 Q CG 33.470 - 50 Q N 119.260 - 51 N HN 8.680 - 51 N HA 5.125 - 51 N CA 51.250 - 51 N CB 39.490 - 51 N N 117.360 - 52 P HA 4.741 - 52 P CA 62.440 - 52 P CB 31.620 - 52 P CG 27.320 - 53 T HN 8.777 - 53 T HA 4.610 - 53 T CA 60.414 - 53 T CB 68.015 - 53 T N 114.850 - 54 P HA 4.171 - 54 P CA 66.110 - 54 P CB 31.780 - 54 P CG 28.280 - 55 E HN 8.790 - 55 E HA 4.024 - 55 E CA 60.450 - 55 E CB 28.800 - 55 E CG 37.000 - 55 E N 117.940 - 56 E HN 7.760 - 56 E HA 4.009 - 56 E CA 58.760 - 56 E CB 30.070 - 56 E CG 36.890 - 56 E N 122.050 - 57 L HN 8.440 - 57 L HA 4.027 - 57 L CA 58.000 - 57 L CB 41.990 - 57 L CG 23.000 - 57 L N 121.260 - 58 Q HN 7.880 - 58 Q HA 3.829 - 58 Q CA 58.370 - 58 Q CB 28.370 - 58 Q CG 33.560 - 58 Q N 117.900 - 59 E HN 7.670 - 59 E HA 4.073 - 59 E CA 59.200 - 59 E CB 29.360 - 59 E CG 36.020 - 59 E N 118.680 - 60 M HN 7.860 - 60 M HA 3.993 - 60 M CA 59.080 - 60 M CB 33.310 - 60 M CG 32.350 - 60 M N 118.160 - 61 I HN 8.240 - 61 I HA 3.310 - 61 I CA 65.880 - 61 I CB 37.870 - 61 I N 120.500 - 62 D HN 8.165 - 62 D HA 4.300 - 62 D CA 57.130 - 62 D CB 40.390 - 62 D N 118.640 - 63 E HN 7.520 - 63 E HA 4.210 - 63 E CA 57.800 - 63 E CB 30.750 - 63 E CG 35.900 - 63 E N 116.460 - 64 V HN 8.000 - 64 V HA 4.209 - 64 V CA 63.100 - 64 V CB 32.300 - 64 V N 114.460 - 65 D HN 8.150 - 65 D HA 4.976 - 65 D CA 52.790 - 65 D CB 39.130 - 65 D N 120.890 - 66 E HN 8.270 - 66 E HA 4.051 - 66 E CA 59.110 - 66 E CB 30.410 - 66 E CG 36.320 - 66 E N 127.090 - 67 D HN 8.010 - 67 D HA 4.647 - 67 D CA 52.490 - 67 D CB 39.800 - 67 D N 114.470 - 68 G HN 7.900 - 68 G HA2 3.840 - 68 G HA3 3.840 - 68 G CA 47.020 - 68 G N 109.710 - 69 S HN 8.420 - 69 S HA 4.208 - 69 S CA 60.070 - 69 S CB 64.720 - 69 S N 116.210 - 70 G HN 10.750 - 70 G HA2 4.210 - 70 G HA3 3.610 - 70 G CA 45.780 - 70 G N 116.720 - 71 T HN 7.850 - 71 T HA 5.001 - 71 T CA 58.320 - 71 T CB 72.950 - 71 T N 110.460 - 72 V HN 9.680 - 72 V HA 5.122 - 72 V CA 60.910 - 72 V CB 33.690 - 72 V N 126.770 - 73 D HN 8.630 - 73 D HA 5.179 - 73 D CA 52.510 - 73 D CB 41.790 - 73 D N 127.810 - 74 F HN 8.840 - 74 F HA 3.418 - 74 F CA 61.410 - 74 F CB 38.600 - 74 F N 119.060 - 75 D HN 7.800 - 75 D HA 4.489 - 75 D CA 57.940 - 75 D CB 40.320 - 75 D N 117.750 - 76 E HN 8.210 - 76 E HA 4.106 - 76 E CA 58.440 - 76 E CB 30.030 - 76 E CG 36.490 - 76 E N 120.850 - 77 F HN 8.820 - 77 F HA 3.917 - 77 F CA 61.070 - 77 F CB 39.720 - 77 F N 122.070 - 78 L HN 8.080 - 78 L HA 3.367 - 78 L CA 58.070 - 78 L CB 41.530 - 78 L N 119.040 - 79 V HN 7.080 - 79 V HA 3.247 - 79 V CA 66.570 - 79 V CB 30.910 - 79 V N 118.280 - 80 M HN 7.710 - 80 M HA 3.617 - 80 M CA 59.160 - 80 M CB 32.680 - 80 M CG 32.220 - 80 M N 119.580 - 81 M HN 8.000 - 81 M HA 4.017 - 81 M CA 56.100 - 81 M CB 30.790 - 81 M CG 32.130 - 81 M N 117.920 - 82 V HN 8.060 - 82 V HA 3.942 - 82 V CA 65.710 - 82 V CB 31.230 - 82 V N 117.800 - 83 R HN 8.080 - 83 R HA 3.841 - 83 R CA 58.980 - 83 R CB 30.040 - 83 R CG 27.170 - 83 R N 121.130 - 84 S HN 7.710 - 84 S HA 4.260 - 84 S CA 60.250 - 84 S CB 63.580 - 84 S N 113.950 - 85 M HN 7.650 - 85 M HA 4.308 - 85 M CA 57.000 - 85 M CB 33.630 - 85 M CG 32.150 - 85 M N 120.440 - 86 K HN 7.830 - 86 K HA 4.307 - 86 K CA 56.630 - 86 K CB 33.060 - 86 K CG 24.500 - 86 K N 121.190 - 87 D HN 8.250 - 87 D HA 4.674 - 87 D CA 54.330 - 87 D CB 41.220 - 87 D N 122.060 - 88 D HN 8.320 - 88 D HA 4.669 - 88 D CA 54.460 - 88 D CB 41.130 - 88 D N 122.860 - 89 S HN 8.330 - 89 S HA 4.413 - 89 S CA 59.000 - 89 S CB 63.690 - 89 S N 116.640 - 90 K HN 8.200 - 90 K HA 4.366 - 90 K CA 56.530 - 90 K CB 32.900 - 90 K CG 24.640 - 90 K N 123.280 - 91 G HN 8.340 - 91 G HA2 3.987 - 91 G HA3 3.987 - 91 G CA 45.170 - 91 G N 110.090 - 92 K HN 8.260 - 92 K HA 4.434 - 92 K CA 56.130 - 92 K CB 33.770 - 92 K CG 25.050 - 92 K N 121.230 - 93 S HN 8.670 - 93 S HA 4.492 - 93 S CA 58.050 - 93 S CB 64.670 - 93 S N 118.240 - 94 E HN 8.830 - 94 E HA 4.082 - 94 E CA 59.430 - 94 E CB 29.370 - 94 E CG 36.700 - 94 E N 122.680 - 95 E HN 8.540 - 95 E HA 4.133 - 95 E CA 59.290 - 95 E CB 29.480 - 95 E CG 36.540 - 95 E N 120.310 - 96 E HN 8.020 - 96 E HA 4.240 - 96 E CA 58.820 - 96 E CB 30.070 - 96 E CG 36.890 - 96 E N 120.710 - 97 L HN 8.440 - 97 L HA 4.351 - 97 L CA 58.040 - 97 L CB 41.940 - 97 L CG 27.160 - 97 L N 121.260 - 98 S HN 8.600 - 98 S HA 4.343 - 98 S CA 61.780 - 98 S N 116.510 - 99 D HN 7.870 - 99 D HA 4.664 - 99 D CA 57.330 - 99 D CB 40.430 - 99 D N 122.080 - 100 L HN 8.010 - 100 L HA 4.136 - 100 L CA 57.930 - 100 L CB 42.510 - 100 L CG 27.150 - 100 L N 122.460 - 101 F HN 8.400 - 101 F HA 3.264 - 101 F CA 62.130 - 101 F CB 39.230 - 101 F N 119.840 - 102 R HN 7.720 - 102 R HA 3.930 - 102 R CA 58.730 - 102 R CB 30.280 - 102 R CG 28.210 - 102 R N 114.500 - 103 M HN 7.620 - 103 M HA 3.875 - 103 M CA 57.980 - 103 M CB 32.350 - 103 M CG 31.120 - 103 M N 118.090 - 105 D HN 7.700 - 105 D HA 4.519 - 105 D CA 52.200 - 105 D CB 37.980 - 105 D N 120.290 - 106 K HN 7.460 - 106 K HA 3.950 - 106 K CA 58.480 - 106 K CB 32.770 - 106 K CG 24.680 - 106 K N 125.490 - 107 N HN 7.960 - 107 N HA 4.734 - 107 N CA 51.620 - 107 N CB 36.750 - 107 N N 113.870 - 108 A HN 7.860 - 108 A HA 4.034 - 108 A CA 53.120 - 108 A CB 16.980 - 108 A N 122.080 - 109 D HN 8.440 - 109 D HA 4.695 - 109 D CA 53.170 - 109 D CB 41.000 - 109 D N 118.390 - 110 G HN 10.360 - 110 G HA2 4.047 - 110 G HA3 3.445 - 110 G CA 45.010 - 110 G N 112.570 - 111 Y HN 7.970 - 111 Y HA 5.285 - 111 Y CA 56.020 - 111 Y CB 43.110 - 111 Y N 116.210 - 112 I HN 10.020 - 112 I HA 4.925 - 112 I CA 60.010 - 112 I CB 38.470 - 112 I N 126.700 - 113 D HN 8.900 - 113 D HA 4.848 - 113 D CA 51.980 - 113 D CB 41.790 - 113 D N 128.990 - 114 L HN 8.470 - 114 L HA 3.948 - 114 L CA 58.990 - 114 L CB 42.130 - 114 L CG 27.230 - 114 L N 118.510 - 116 E HN 8.560 - 116 E HA 4.106 - 116 E CA 58.550 - 116 E CB 30.090 - 116 E CG 37.170 - 116 E N 121.580 - 117 L HN 8.990 - 117 L HA 3.892 - 117 L CA 57.680 - 117 L CB 42.190 - 117 L CG 31.350 - 117 L N 123.250 - 118 K HN 8.060 - 118 K HA 3.757 - 118 K CA 60.620 - 118 K CB 32.420 - 118 K CG 25.790 - 118 K N 118.310 - 119 I HN 7.420 - 119 I HA 3.749 - 119 I CA 64.520 - 119 I CB 37.940 - 119 I N 118.190 - 120 M HN 7.650 - 120 M HA 4.484 - 120 M CA 58.230 - 120 M CB 32.550 - 120 M CG 30.950 - 120 M N 121.140 - 121 L HN 8.240 - 121 L HA 4.031 - 121 L CA 56.810 - 121 L CB 41.320 - 121 L CG 22.300 - 121 L N 118.660 - 122 Q HN 8.120 - 122 Q HA 4.228 - 122 Q CA 57.980 - 122 Q CB 28.500 - 122 Q CG 34.790 - 122 Q N 118.870 - 123 A HN 7.670 - 123 A HA 4.323 - 123 A CA 54.260 - 123 A CB 19.280 - 123 A N 122.360 - 124 T HN 7.600 - 124 T HA 4.398 - 124 T CA 62.360 - 124 T CB 70.110 - 124 T N 107.810 - 125 G HN 7.850 - 125 G HA2 4.192 - 125 G HA3 3.891 - 125 G CA 45.610 - 125 G N 109.770 - 126 E HN 7.930 - 126 E HA 4.388 - 126 E CA 56.060 - 126 E CB 30.520 - 126 E CG 35.920 - 126 E N 120.630 - 127 T HN 8.540 - 127 T HA 4.294 - 127 T CA 62.490 - 127 T CB 68.980 - 127 T N 117.680 - 128 I HN 8.110 - 128 I HA 4.601 - 128 I CA 59.500 - 128 I CB 39.740 - 128 I N 125.710 - 129 T HN 8.860 - 129 T HA 4.595 - 129 T CA 60.610 - 129 T CB 71.560 - 129 T N 117.730 - 130 E HN 8.900 - 130 E HA 3.976 - 130 E CA 60.050 - 130 E CB 29.160 - 130 E CG 36.510 - 130 E N 121.070 - 131 D HN 8.170 - 131 D HA 4.402 - 131 D CA 57.060 - 131 D CB 40.520 - 131 D N 118.260 - 132 D HN 7.660 - 132 D HA 4.350 - 132 D CA 60.200 - 132 D CB 40.640 - 132 D N 120.480 - 133 I HN 7.860 - 133 I HA 3.604 - 133 I CA 64.760 - 133 I CB 37.580 - 133 I N 121.150 - 134 E HN 7.990 - 134 E HA 3.881 - 134 E CA 59.900 - 134 E CB 29.240 - 134 E CG 36.610 - 134 E N 119.780 - 135 E HN 7.800 - 135 E HA 4.073 - 135 E CA 59.230 - 135 E CB 29.350 - 135 E CG 36.650 - 135 E N 119.370 - 136 L HN 7.830 - 136 L HA 4.166 - 136 L CA 58.150 - 136 L CB 42.020 - 136 L CG 29.400 - 136 L N 121.640 - 137 M HN 8.170 - 137 M HA 4.156 - 137 M CA 57.440 - 137 M CB 31.140 - 137 M CG 32.140 - 137 M N 118.250 - 138 K HN 7.800 - 138 K HA 4.056 - 138 K CA 59.250 - 138 K CB 32.140 - 138 K CG 25.080 - 138 K N 118.160 - 139 D HN 7.800 - 139 D HA 4.506 - 139 D CA 56.340 - 139 D CB 41.260 - 139 D N 117.590 - 140 G HN 8.130 - 140 G HA2 3.128 - 140 G HA3 4.128 - 140 G CA 45.670 - 140 G N 105.160 - 141 D HN 8.220 - 141 D HA 4.618 - 141 D CA 53.120 - 141 D CB 39.600 - 141 D N 120.720 - 142 K HN 7.810 - 142 K HA 4.196 - 142 K CA 57.630 - 142 K CB 32.850 - 142 K CG 24.690 - 142 K N 126.120 - 143 N HN 8.120 - 143 N HA 4.851 - 143 N CA 51.610 - 143 N CB 37.190 - 143 N N 114.100 - 144 N HN 7.760 - 144 N HA 4.492 - 144 N CA 55.010 - 144 N CB 37.700 - 144 N N 116.030 - 145 D HN 8.580 - 145 D HA 4.725 - 145 D CA 52.990 - 145 D CB 40.930 - 145 D N 118.520 - 146 G HN 10.400 - 146 G HA2 4.056 - 146 G HA3 3.491 - 146 G CA 45.810 - 146 G N 113.500 - 147 R HN 7.730 - 147 R HA 4.809 - 147 R CA 54.020 - 147 R CB 34.200 - 147 R CG 25.600 - 147 R N 116.000 - 148 I HN 9.260 - 148 I HA 5.260 - 148 I CA 59.490 - 148 I CB 39.220 - 148 I N 126.360 - 149 D HN 9.260 - 149 D HA 5.233 - 149 D CA 52.370 - 149 D CB 41.850 - 149 D N 129.120 - 150 Y HN 8.450 - 150 Y HA 3.331 - 150 Y CA 62.030 - 150 Y CB 38.160 - 150 Y N 119.100 - 151 D HN 7.740 - 151 D HA 4.162 - 151 D CA 57.860 - 151 D CB 40.600 - 151 D N 117.960 - 152 E HN 8.790 - 152 E HA 4.123 - 152 E CA 58.520 - 152 E CB 30.080 - 152 E CG 37.130 - 152 E N 121.010 - 153 F HN 9.280 - 153 F HA 4.084 - 153 F CA 61.750 - 153 F CB 39.880 - 153 F N 124.970 - 154 L HN 8.110 - 154 L HA 3.670 - 154 L CA 58.180 - 154 L CB 41.630 - 154 L CG 26.470 - 154 L N 118.830 - 155 E HN 7.180 - 155 E HA 4.037 - 155 E CA 58.760 - 155 E CB 29.760 - 155 E CG 35.990 - 155 E N 116.470 - 156 F HN 8.340 - 156 F HA 4.377 - 156 F CA 59.840 - 156 F CB 39.960 - 156 F N 121.550 - 157 M HN 8.090 - 157 M HA 4.161 - 157 M CA 54.700 - 157 M CB 31.010 - 157 M CG 31.670 - 157 M N 115.950 - 158 K HN 7.450 - 158 K HA 4.075 - 158 K CA 58.230 - 158 K CB 32.470 - 158 K CG 25.020 - 158 K N 120.000 - 159 G HN 7.830 - 159 G HA2 4.029 - 159 G HA3 3.830 - 159 G CA 45.320 - 159 G N 107.550 - 160 V HN 7.450 - 160 V HA 4.071 - 160 V CA 62.200 - 160 V CB 32.720 - 160 V N 119.380 - 161 E HN 7.860 - 161 E HA 4.092 - 161 E CA 58.060 - 161 E CB 31.120 - 161 E CG 36.560 - 161 E N 129.640 - -S2 -3 0.7857337567 D -4 0.792807913624 I -5 0.806281516985 Y -6 0.816946591707 K -7 0.82977052218 A -8 0.845848028407 A -9 0.852129308527 V -10 0.822656062545 E -11 0.755400749051 Q -12 0.739612289392 L -13 0.767971513606 T -14 0.847335993352 E -15 0.889050835027 E -16 0.900681656002 Q -17 0.898802252483 K -18 0.871063813026 N -19 0.848971348096 E -20 0.822993702057 F -21 0.819486441102 K -22 0.834123081164 A -23 0.863844980996 A -24 0.894142466127 F -25 0.891998511394 D -26 0.858542034687 I -27 0.808573384843 F -28 0.702804527417 V -29 0.596163643971 L -30 0.541985812888 G -31 0.561623078514 A -32 0.630247853396 E -33 0.689943288204 D -34 0.726707957899 G -35 0.755713217361 S -36 0.791566385364 I -37 0.816085871983 S -38 0.832410694756 T -39 0.813705703714 K -40 0.805541301736 E -41 0.813888404031 L -42 0.842510858369 G -43 0.872518124239 K -44 0.885124246429 V -45 0.888474093893 M -46 0.868156791279 R -47 0.827029246573 M -48 0.779065304617 L -49 0.724040038453 G -50 0.710851413805 Q -51 0.69755256264 N -52 0.731417482969 P -53 0.765634426957 T -54 0.828830202263 P -55 0.864584700206 E -56 0.870489083889 E -57 0.868513476355 L -58 0.871350993364 Q -59 0.886965198542 E -60 0.905111977092 M -61 0.913843999245 I -62 0.894653188946 D -63 0.816793092269 E -64 0.775149467773 V -65 0.755790069899 D -66 0.790000005233 E -67 0.781963996421 D -68 0.783135478401 G -69 0.796745070667 S -70 0.847094534107 G -71 0.887140469479 T -72 0.907155256775 V -73 0.911100580406 D -74 0.911260478191 F -75 0.900824055296 D -76 0.893945591216 E -77 0.899070205343 F -78 0.913974342358 L -79 0.920744049618 V -80 0.908498269176 M -81 0.886142736449 M -82 0.8685932361 V -83 0.849423196329 R -84 0.778051434848 S -85 0.713738289685 M -86 0.669688691911 K -87 0.67045629614 D -88 0.618074829054 D -89 0.402117408125 S -90 0.278389892203 K -91 0.228515108508 G -92 0.355721284697 K -93 0.535334173962 S -94 0.768897027571 E -95 0.818434121832 E -96 0.821102513299 E -97 0.820462712112 L -98 0.827103346135 S -99 0.858700298836 D -100 0.877738321461 L -101 0.904370129244 F -102 0.889848929199 R -103 0.855862194763 M -105 0.771650089832 D -106 0.763380797241 K -107 0.738302632764 N -108 0.732383262062 A -109 0.74935772331 D -110 0.816471183384 G -111 0.87384741287 Y -112 0.889959999788 I -113 0.878540561084 D -114 0.866181540068 L -116 0.855146573505 E -117 0.865529306005 L -118 0.881178544987 K -119 0.874685483784 I -120 0.844687882884 M -121 0.809646235784 L -122 0.75627750755 Q -123 0.686999550449 A -124 0.554326162874 T -125 0.484730408994 G -126 0.501480394547 E -127 0.612672467648 T -128 0.760884344332 I -129 0.831678121789 T -130 0.885912283403 E -131 0.908507643932 D -132 0.92352787098 D -133 0.914260576732 I -134 0.900383166799 E -135 0.873312214179 E -136 0.855818109822 L -137 0.853242587576 M -138 0.862372582431 K -139 0.855720937278 D -140 0.80567518608 G -141 0.758405754118 D -142 0.748050965977 K -143 0.756593525975 N -144 0.774641219452 N -145 0.786267629928 D -146 0.829794702648 G -147 0.874974499157 R -148 0.908198010833 I -149 0.918090423525 D -150 0.921357415877 Y -151 0.915207902323 D -152 0.902845332503 E -153 0.896422827139 F -154 0.879799474872 L -155 0.855165248416 E -156 0.81917701999 F -157 0.781480416499 M -158 0.71031151469 K -159 0.678618554343 G -160 0.681209198466 V -161 0.716240467415 E - -pH -6.70 diff --git a/train_model/shifts/15388.tab b/train_model/shifts/15388.tab deleted file mode 100644 index d677924..0000000 --- a/train_model/shifts/15388.tab +++ /dev/null @@ -1,991 +0,0 @@ -REMARK 4 I HN 8.270 79.307 41.374 -REMARK 4 I HA 3.918 79.307 41.374 -REMARK 4 I CA 63.428 79.307 41.374 -REMARK 4 I CB 37.570 79.307 41.374 -REMARK 4 I N 119.941 79.307 41.374 -REMARK 5 Y HN 7.650 71.620 41.374 -REMARK 5 Y HA 4.484 71.620 41.374 -REMARK 5 Y CA 59.436 71.620 41.374 -REMARK 5 Y CB 37.690 71.620 41.374 -REMARK 5 Y N 121.381 71.620 41.374 -REMARK 10 E HN 7.820 68.510 41.374 -REMARK 10 E HA 4.035 68.510 41.374 -REMARK 10 E CA 57.800 68.510 41.374 -REMARK 10 E CB 29.250 68.510 41.374 -REMARK 10 E CG 36.370 68.510 41.374 -REMARK 10 E N 119.271 68.510 41.374 -REMARK 11 Q HN 7.400 69.570 41.374 -REMARK 11 Q HA 4.300 69.570 41.374 -REMARK 11 Q CA 55.400 69.570 41.374 -REMARK 11 Q CB 29.200 69.570 41.374 -REMARK 11 Q CG 34.000 69.570 41.374 -REMARK 11 Q N 115.451 69.570 41.374 -REMARK 83 R HN 8.100 72.887 41.374 -REMARK 83 R HA 3.841 72.887 41.374 -REMARK 83 R CA 58.780 72.887 41.374 -REMARK 83 R CB 29.880 72.887 41.374 -REMARK 83 R CG 27.200 72.887 41.374 -REMARK 83 R N 121.151 72.887 41.374 -REMARK 84 S HN 7.720 86.510 41.374 -REMARK 84 S HA 4.290 86.510 41.374 -REMARK 84 S CA 60.000 86.510 41.374 -REMARK 84 S CB 63.300 86.510 41.374 -REMARK 84 S N 114.031 86.510 41.374 -REMARK 85 M HN 7.660 97.943 41.374 -REMARK 85 M HA 4.308 97.943 41.374 -REMARK 85 M CA 56.790 97.943 41.374 -REMARK 85 M CB 33.440 97.943 41.374 -REMARK 85 M CG 32.100 97.943 41.374 -REMARK 85 M N 120.521 97.943 41.374 - -DATA SEQUENCE MDDIYKAAVE QLTEEQKNEF KAAFDIFVLG AEDGSISTKE LGKVMRMLGQ -DATA SEQUENCE NPTPEELQEM IDEVDEDGSG TVDFDEFLVM MVRSMKDDSK GKSEEELSDL -DATA SEQUENCE FRMFDKNADG YIDLDELKIM LQATGETITE DDIEELMKDG DKNNDGRIDY -DATA SEQUENCE DEWLEFMKGV E -DATA SEQUENCE DEWLEFMKGV E - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 D HN 8.550 - 3 D HA 4.470 - 3 D CA 55.950 - 3 D CB 40.900 - 3 D N 123.311 - 6 K HN 7.900 - 6 K HA 3.994 - 6 K CA 59.440 - 6 K CB 32.310 - 6 K CG 25.100 - 6 K N 121.261 - 7 A HN 7.950 - 7 A HA 4.162 - 7 A CA 54.340 - 7 A CB 17.890 - 7 A N 120.921 - 8 A HN 7.550 - 8 A HA 4.190 - 8 A CA 54.300 - 8 A CB 18.100 - 8 A N 120.561 - 9 V HN 8.120 - 9 V HA 3.595 - 9 V CA 65.860 - 9 V CB 31.670 - 9 V N 119.541 - 12 L HN 7.370 - 12 L HA 4.497 - 12 L CA 54.860 - 12 L CB 42.980 - 12 L CG 26.330 - 12 L N 121.251 - 13 T HN 8.910 - 13 T HA 4.419 - 13 T CA 60.500 - 13 T CB 70.900 - 13 T N 114.391 - 14 E HN 8.990 - 14 E HA 3.940 - 14 E CA 59.500 - 14 E CB 29.100 - 14 E CG 35.900 - 14 E N 122.141 - 15 E HN 8.580 - 15 E HA 4.028 - 15 E CA 60.100 - 15 E CB 29.000 - 15 E CG 36.610 - 15 E N 118.161 - 16 Q HN 7.820 - 16 Q HA 3.800 - 16 Q CA 58.500 - 16 Q CB 29.450 - 16 Q CG 34.800 - 16 Q N 120.091 - 17 K HN 8.380 - 17 K HA 3.865 - 17 K CA 61.400 - 17 K CB 31.800 - 17 K CG 27.100 - 17 K N 118.551 - 18 N HN 8.500 - 18 N HA 4.527 - 18 N CA 55.680 - 18 N CB 37.630 - 18 N N 117.991 - 19 E HN 8.010 - 19 E HA 4.166 - 19 E CA 59.300 - 19 E CB 29.050 - 19 E CG 36.020 - 19 E N 123.851 - 20 F HN 8.480 - 20 F HA 5.028 - 20 F CA 58.100 - 20 F CB 37.200 - 20 F N 119.701 - 21 K HN 8.920 - 21 K HA 3.970 - 21 K CA 58.710 - 21 K CB 32.000 - 21 K CG 24.300 - 21 K N 122.351 - 22 A HN 7.880 - 22 A HA 4.190 - 22 A CA 54.670 - 22 A CB 17.660 - 22 A N 120.701 - 23 A HN 7.480 - 23 A HA 4.216 - 23 A CA 54.480 - 23 A CB 18.550 - 23 A N 119.371 - 24 F HN 8.390 - 24 F HA 3.580 - 24 F CA 62.000 - 24 F CB 40.100 - 24 F N 119.791 - 25 D HN 8.740 - 25 D HA 4.359 - 25 D CA 56.410 - 25 D CB 39.950 - 25 D N 116.341 - 26 I HN 7.270 - 26 I HA 3.662 - 26 I CA 63.870 - 26 I CB 37.450 - 26 I N 119.591 - 27 F HN 7.556 - 27 F HA 4.360 - 27 F CA 64.410 - 27 F CB 38.040 - 27 F N 118.181 - 28 V HN 7.510 - 28 V HA 3.950 - 28 V CA 62.199 - 28 V CB 31.525 - 28 V N 115.581 - 29 L HN 7.660 - 29 L HA 4.090 - 29 L CA 56.180 - 29 L CB 40.860 - 29 L CG 26.660 - 29 L N 123.621 - 30 G HN 8.420 - 30 G HA2 3.964 - 30 G HA3 3.840 - 30 G CA 44.980 - 30 G N 109.171 - 31 A HN 7.810 - 31 A HA 4.382 - 31 A CA 52.150 - 31 A CB 19.350 - 31 A N 124.431 - 32 E HN 8.850 - 32 E HA 4.140 - 32 E CA 58.100 - 32 E CB 29.650 - 32 E CG 36.050 - 32 E N 123.911 - 33 D HN 8.260 - 33 D HA 4.676 - 33 D CA 53.300 - 33 D CB 40.600 - 33 D N 117.821 - 34 G HN 7.930 - 34 G HA2 3.969 - 34 G HA3 3.969 - 34 G CA 45.990 - 34 G N 107.161 - 35 S HN 7.760 - 35 S HA 5.023 - 35 S CA 56.840 - 35 S CB 65.320 - 35 S N 113.811 - 41 L HN 7.720 - 41 L HA 3.875 - 41 L CA 57.500 - 41 L CB 42.100 - 41 L CG 26.900 - 41 L N 119.821 - 42 G HN 8.600 - 42 G HA2 3.522 - 42 G HA3 3.880 - 42 G CA 47.420 - 42 G N 106.911 - 43 K HN 7.340 - 43 K HA 3.985 - 43 K CA 59.400 - 43 K CB 32.240 - 43 K CG 25.300 - 43 K N 121.541 - 44 V HN 7.500 - 44 V HA 3.510 - 44 V CA 65.660 - 44 V CB 31.340 - 44 V N 120.411 - 45 M HN 8.230 - 45 M HA 4.095 - 45 M CA 58.420 - 45 M CB 31.000 - 45 M CG 33.160 - 45 M N 116.671 - 46 R HN 7.950 - 46 R HA 4.595 - 46 R CA 58.950 - 46 R CB 29.850 - 46 R CG 28.250 - 46 R N 119.551 - 47 M HN 8.020 - 47 M HA 4.270 - 47 M CA 58.800 - 47 M CB 32.440 - 47 M CG 32.510 - 47 M N 122.421 - 48 L HN 7.520 - 48 L HA 4.535 - 48 L CA 54.200 - 48 L CB 41.650 - 48 L CG 26.600 - 48 L N 118.151 - 49 G HN 7.860 - 49 G HA2 3.822 - 49 G HA3 4.263 - 49 G CA 45.700 - 49 G N 107.851 - 50 Q HN 8.160 - 50 Q HA 4.508 - 50 Q CA 53.800 - 50 Q CB 30.730 - 50 Q CG 33.400 - 50 Q N 119.331 - 51 N HN 8.690 - 51 N HA 5.136 - 51 N CA 50.790 - 51 N CB 39.000 - 51 N N 117.361 - 52 P CA 61.974 - 52 P CB 31.192 - 52 P CG 26.950 - 53 T HN 8.799 - 53 T HA 4.610 - 53 T CA 59.922 - 53 T CB 67.598 - 53 T N 114.881 - 54 P CA 65.900 - 54 P CB 31.550 - 54 P CG 28.100 - 55 E HN 8.790 - 55 E HA 4.024 - 55 E CA 60.280 - 55 E CB 28.600 - 55 E CG 37.000 - 55 E N 117.961 - 56 E HN 7.780 - 56 E HA 4.017 - 56 E CA 58.510 - 56 E CB 29.750 - 56 E CG 37.000 - 56 E N 122.131 - 57 L HN 8.512 - 57 L HA 4.027 - 57 L CA 57.600 - 57 L CB 41.650 - 57 L CG 23.000 - 57 L N 120.901 - 58 Q HN 7.910 - 58 Q HA 3.829 - 58 Q CA 58.200 - 58 Q CB 28.100 - 58 Q CG 33.450 - 58 Q N 118.261 - 59 E HN 7.700 - 59 E HA 4.073 - 59 E CA 59.200 - 59 E CB 29.300 - 59 E CG 36.020 - 59 E N 118.841 - 60 M HN 7.850 - 60 M HA 3.993 - 60 M CA 57.800 - 60 M CB 33.300 - 60 M CG 32.350 - 60 M N 118.131 - 61 I HA 3.340 - 61 I CA 65.569 - 61 I CB 37.586 - 62 D HN 8.200 - 62 D HA 4.300 - 62 D CA 56.880 - 62 D CB 40.290 - 62 D CG 30.050 - 62 D N 118.601 - 63 E HN 7.530 - 63 E HA 4.210 - 63 E CA 57.560 - 63 E CB 30.310 - 63 E CG 35.900 - 63 E N 116.531 - 64 V HN 7.920 - 64 V HA 3.960 - 64 V CA 62.360 - 64 V CB 32.022 - 64 V N 113.931 - 65 D HN 8.100 - 65 D HA 4.976 - 65 D CA 52.750 - 65 D CB 39.110 - 65 D N 121.231 - 66 E HN 8.330 - 66 E HA 4.069 - 66 E CA 58.910 - 66 E CB 30.320 - 66 E CG 36.320 - 66 E N 127.481 - 67 D HN 8.030 - 67 D HA 4.650 - 67 D CA 52.200 - 67 D CB 39.600 - 67 D N 114.631 - 68 G HN 7.900 - 68 G HA2 3.840 - 68 G CA 46.800 - 68 G N 109.711 - 69 S HN 8.440 - 69 S HA 4.208 - 69 S CA 59.830 - 69 S CB 64.500 - 69 S N 116.411 - 70 G HN 10.780 - 70 G HA2 3.600 - 70 G HA3 4.200 - 70 G CA 45.500 - 70 G N 116.871 - 71 T HN 7.840 - 71 T HA 5.001 - 71 T CA 57.930 - 71 T CB 72.820 - 71 T N 110.171 - 72 V HN 9.710 - 72 V HA 5.120 - 72 V CA 60.850 - 72 V CB 33.570 - 72 V N 126.911 - 73 D HN 8.660 - 73 D HA 5.190 - 73 D CA 52.350 - 73 D CB 41.800 - 73 D N 128.061 - 74 F HN 8.841 - 74 F HA 3.418 - 74 F CA 61.900 - 74 F CB 38.300 - 74 F N 119.276 - 75 D HN 7.780 - 75 D HA 4.250 - 75 D CA 57.300 - 75 D CB 40.100 - 75 D N 117.931 - 76 E HN 8.230 - 76 E HA 3.990 - 76 E CA 58.300 - 76 E CB 29.890 - 76 E CG 36.420 - 76 E N 121.011 - 77 F HN 8.860 - 77 F HA 3.917 - 77 F CA 60.800 - 77 F CB 39.520 - 77 F N 122.261 - 78 L HN 8.080 - 78 L HA 3.367 - 78 L CA 57.850 - 78 L CB 41.360 - 78 L CG 25.650 - 78 L N 119.051 - 79 V HN 7.080 - 79 V HA 3.247 - 79 V CA 66.460 - 79 V CB 30.760 - 79 V N 118.381 - 80 M HN 7.750 - 80 M HA 3.620 - 80 M CA 59.000 - 80 M CB 32.850 - 80 M CG 32.220 - 80 M N 119.781 - 81 M HN 8.030 - 81 M HA 4.017 - 81 M CA 55.900 - 81 M CB 30.720 - 81 M CG 31.500 - 81 M N 118.011 - 82 V HN 8.090 - 82 V HA 3.942 - 82 V CA 65.600 - 82 V CB 31.090 - 82 V N 118.011 - 86 K HN 7.840 - 86 K HA 4.307 - 86 K CA 56.500 - 86 K CB 32.800 - 86 K CG 24.300 - 86 K N 121.311 - 87 D HN 8.280 - 87 D HA 4.674 - 87 D CA 54.050 - 87 D CB 41.080 - 87 D N 122.321 - 88 D HN 8.330 - 88 D HA 4.690 - 88 D CA 54.250 - 88 D CB 41.000 - 88 D N 122.931 - 89 S HN 8.340 - 89 S HA 4.413 - 89 S CA 58.800 - 89 S CB 63.500 - 89 S N 116.721 - 90 K HN 8.220 - 90 K HA 4.370 - 90 K CA 56.300 - 90 K CB 32.700 - 90 K CG 24.500 - 90 K N 123.421 - 91 G HN 8.340 - 91 G HA2 3.987 - 91 G CA 44.720 - 91 G N 110.141 - 92 K HN 8.300 - 92 K HA 4.434 - 92 K CA 55.900 - 92 K CB 33.700 - 92 K CG 25.050 - 92 K N 121.301 - 93 S HN 8.730 - 93 S HA 4.492 - 93 S CA 57.500 - 93 S CB 64.600 - 93 S N 118.261 - 94 E HN 8.920 - 94 E HA 4.000 - 94 E CA 59.810 - 94 E CB 29.120 - 94 E CG 36.700 - 94 E N 122.801 - 95 E HN 8.630 - 95 E HA 4.440 - 95 E CA 59.600 - 95 E CB 29.000 - 95 E CG 36.500 - 95 E N 120.231 - 96 E HN 7.970 - 96 E HA 4.240 - 96 E CA 59.000 - 96 E CB 29.900 - 96 E CG 36.890 - 96 E N 120.691 - 97 L HN 8.520 - 97 L HA 4.380 - 97 L CA 57.900 - 97 L CB 41.900 - 97 L CG 26.600 - 97 L N 120.031 - 98 S HN 8.840 - 98 S HA 4.480 - 98 S CA 61.490 - 98 S CB 62.550 - 98 S N 118.741 - 99 D HN 8.150 - 99 D HA 4.490 - 99 D CA 57.370 - 99 D CB 40.220 - 99 D N 123.121 - 100 L HN 8.230 - 100 L HA 4.229 - 100 L CA 57.800 - 100 L CB 43.300 - 100 L CG 26.900 - 100 L N 120.971 - 101 F HN 8.000 - 101 F HA 3.067 - 101 F CA 61.630 - 101 F CB 38.700 - 101 F N 120.221 - 102 R HN 7.860 - 102 R HA 3.930 - 102 R CA 58.430 - 102 R CB 29.790 - 102 R CG 28.000 - 102 R N 114.951 - 103 M HN 7.760 - 103 M HA 3.910 - 103 M CA 57.900 - 103 M CB 32.480 - 103 M CG 31.200 - 103 M N 117.801 - 104 F HN 7.420 - 104 F HA 4.460 - 104 F CA 59.000 - 104 F CB 39.000 - 104 F N 115.551 - 105 D HN 7.630 - 105 D HA 4.480 - 105 D CA 52.300 - 105 D CB 37.700 - 105 D N 120.761 - 106 K HN 7.560 - 106 K HA 3.950 - 106 K CA 58.200 - 106 K CB 32.500 - 106 K CG 24.300 - 106 K N 126.021 - 107 N HN 7.950 - 107 N HA 4.734 - 107 N CA 51.240 - 107 N CB 36.320 - 107 N N 113.901 - 108 A HN 7.840 - 108 A HA 4.020 - 108 A CA 52.800 - 108 A CB 16.700 - 108 A N 122.261 - 109 D HN 8.450 - 109 D HA 4.695 - 109 D CA 52.900 - 109 D CB 40.800 - 109 D N 118.311 - 110 G HN 10.330 - 110 G HA2 3.440 - 110 G HA3 4.030 - 110 G CA 44.660 - 110 G N 112.611 - 111 Y HN 8.000 - 111 Y HA 5.285 - 111 Y CA 55.580 - 111 Y CB 42.560 - 111 Y N 116.421 - 112 I HN 9.880 - 112 I HA 4.870 - 112 I CA 59.290 - 112 I CB 37.910 - 112 I N 126.581 - 113 D HN 8.850 - 113 D HA 4.890 - 113 D CA 51.730 - 113 D CB 41.850 - 113 D N 128.911 - 114 L HN 8.500 - 114 L HA 3.980 - 114 L CA 58.700 - 114 L CB 42.030 - 114 L CG 27.100 - 114 L N 118.711 - 115 D HN 7.900 - 115 D HA 4.372 - 115 D CA 57.520 - 115 D CB 40.460 - 115 D N 118.571 - 116 E HN 8.520 - 116 E HA 4.080 - 116 E CA 58.500 - 116 E CB 29.600 - 116 E CG 37.250 - 116 E N 121.711 - 117 L HN 8.870 - 117 L HA 3.980 - 117 L CA 57.600 - 117 L CB 42.010 - 117 L CG 26.500 - 117 L N 122.961 - 118 K HN 8.130 - 118 K HA 3.840 - 118 K CA 60.400 - 118 K CB 32.250 - 118 K CG 25.790 - 118 K N 118.471 - 119 I HN 7.550 - 119 I HA 3.810 - 119 I CA 64.300 - 119 I CB 37.820 - 119 I N 119.011 - 120 M HN 7.770 - 120 M HA 3.520 - 120 M CA 58.300 - 120 M CB 32.450 - 120 M CG 31.000 - 120 M N 120.841 - 121 L HN 8.270 - 121 L HA 4.100 - 121 L CA 57.000 - 121 L CB 41.320 - 121 L CG 22.600 - 121 L N 119.431 - 122 Q HN 8.060 - 122 Q HA 4.228 - 122 Q CA 57.670 - 122 Q CB 28.330 - 122 Q CG 34.500 - 122 Q N 118.421 - 123 A HN 7.900 - 123 A HA 4.379 - 123 A CA 53.750 - 123 A CB 18.920 - 123 A N 122.571 - 124 T HN 7.770 - 124 T HA 4.400 - 124 T CA 61.950 - 124 T CB 69.800 - 124 T N 108.461 - 125 G HN 7.960 - 125 G HA2 4.170 - 125 G HA3 3.930 - 125 G CA 45.400 - 125 G N 110.301 - 126 E HN 8.080 - 126 E HA 4.400 - 126 E CA 55.920 - 126 E CB 30.400 - 126 E CG 35.800 - 126 E N 120.681 - 127 T HN 8.510 - 127 T HA 4.294 - 127 T CA 62.400 - 127 T CB 68.900 - 127 T N 117.181 - 128 I HN 8.070 - 128 I HA 4.601 - 128 I CA 59.500 - 128 I CB 39.800 - 128 I N 124.411 - 129 T HN 8.830 - 129 T HA 4.600 - 129 T CA 60.000 - 129 T CB 71.600 - 129 T N 117.131 - 130 E HN 8.950 - 130 E HA 3.976 - 130 E CA 59.800 - 130 E CB 29.190 - 130 E CG 36.600 - 130 E N 121.241 - 131 D HN 8.190 - 131 D HA 4.402 - 131 D CA 56.900 - 131 D CB 40.500 - 131 D N 118.471 - 132 D HN 7.710 - 132 D HA 4.459 - 132 D CA 57.000 - 132 D CB 41.000 - 132 D N 120.571 - 133 I HN 7.870 - 133 I HA 3.604 - 133 I CA 64.750 - 133 I CB 37.400 - 133 I N 121.101 - 134 E HN 8.010 - 134 E HA 3.881 - 134 E CA 59.720 - 134 E CB 29.140 - 134 E CG 36.700 - 134 E N 119.951 - 135 E HN 7.820 - 135 E HA 4.100 - 135 E CA 59.700 - 135 E CB 29.280 - 135 E CG 36.700 - 135 E N 119.361 - 136 L HN 7.870 - 136 L HA 4.000 - 136 L CA 57.990 - 136 L CB 41.860 - 136 L CG 29.400 - 136 L N 121.981 - 137 M HN 8.100 - 137 M HA 4.156 - 137 M CA 57.500 - 137 M CB 31.200 - 137 M CG 32.140 - 137 M N 117.431 - 138 K HN 7.800 - 138 K HA 4.056 - 138 K CA 58.930 - 138 K CB 32.180 - 138 K CG 25.080 - 138 K N 118.241 - 139 D HN 7.880 - 139 D HA 4.506 - 139 D CA 55.750 - 139 D CB 41.100 - 139 D N 117.811 - 140 G HN 8.050 - 140 G HA2 3.044 - 140 G HA3 4.013 - 140 G CA 45.750 - 140 G N 105.731 - 141 D HN 8.080 - 141 D HA 4.618 - 141 D CA 53.000 - 141 D CB 39.360 - 141 D N 120.441 - 142 K HN 7.800 - 142 K HA 4.196 - 142 K CA 57.300 - 142 K CB 32.500 - 142 K CG 24.690 - 142 K N 126.431 - 143 N HN 8.130 - 143 N HA 4.851 - 143 N CA 51.230 - 143 N CB 37.200 - 143 N N 114.151 - 144 N HN 7.780 - 144 N HA 4.492 - 144 N CA 54.610 - 144 N CB 37.310 - 144 N N 116.121 - 145 D HN 8.574 - 145 D HA 4.725 - 145 D CA 52.530 - 145 D CB 40.475 - 145 D N 118.461 - 146 G HN 10.370 - 146 G HA2 3.510 - 146 G HA3 4.060 - 146 G CA 45.400 - 146 G N 113.481 - 147 R HN 7.780 - 147 R HA 4.809 - 147 R CA 53.900 - 147 R CB 34.200 - 147 R CG 25.600 - 147 R N 116.191 - 148 I HN 9.320 - 148 I HA 5.260 - 148 I CA 59.390 - 148 I CB 39.010 - 148 I N 126.561 - 149 D HN 9.280 - 149 D HA 5.270 - 149 D CA 52.350 - 149 D CB 42.030 - 149 D N 128.921 - 150 Y HN 8.472 - 150 Y HA 3.385 - 150 Y CA 62.160 - 150 Y CB 38.370 - 150 Y N 119.095 - 151 D HN 7.775 - 151 D HA 4.260 - 151 D CA 57.800 - 151 D CB 40.480 - 151 D N 118.111 - 152 E HN 8.840 - 152 E HA 4.123 - 152 E CA 58.560 - 152 E CB 29.990 - 152 E CG 37.130 - 152 E N 121.581 - 153 W HN 9.230 - 153 W HA 4.318 - 153 W CA 60.130 - 153 W CB 29.750 - 153 W N 124.651 - 154 L HN 7.980 - 154 L HA 3.630 - 154 L CA 57.630 - 154 L CB 41.370 - 154 L CG 26.470 - 154 L N 117.461 - 155 E HN 7.320 - 155 E HA 4.037 - 155 E CA 58.730 - 155 E CB 29.920 - 155 E CG 35.990 - 155 E N 116.421 - 156 F HN 8.380 - 156 F HA 4.377 - 156 F CA 59.642 - 156 F CB 40.142 - 156 F N 121.044 - 157 M HN 8.110 - 157 M HA 4.050 - 157 M CA 54.140 - 157 M CB 31.230 - 157 M CG 31.670 - 157 M N 115.661 - 158 K HN 7.420 - 158 K HA 4.075 - 158 K CA 57.990 - 158 K CB 32.250 - 158 K CG 25.020 - 158 K N 120.031 - 159 G HN 7.860 - 159 G HA2 4.029 - 159 G HA3 3.830 - 159 G CA 44.910 - 159 G N 107.861 - 160 V HN 7.490 - 160 V HA 4.071 - 160 V CA 62.100 - 160 V CB 32.530 - 160 V N 119.511 - 161 E HN 7.910 - 161 E HA 4.092 - 161 E CA 62.220 - 161 E CB 32.760 - 161 E CG 36.560 - 161 E N 129.951 - -S2 -3 0.86091292038 D -6 0.841839729653 K -7 0.832696384885 A -8 0.832508594755 A -9 0.843192917518 V -12 0.775417640639 L -13 0.800493433908 T -14 0.849789228882 E -15 0.887374082701 E -16 0.895455332179 Q -17 0.893237667095 K -18 0.86446842731 N -19 0.842459670038 E -20 0.814939542032 F -21 0.809549226727 K -22 0.824417539476 A -23 0.855034882888 A -24 0.888598403491 F -25 0.902147042049 D -26 0.899257103729 I -27 0.885986599792 F -28 0.765748956095 V -29 0.640907366086 L -30 0.582895017653 G -31 0.60504007188 A -32 0.663677014645 E -33 0.694508712481 D -34 0.72905827388 G -35 0.790238628534 S -41 0.854339306994 L -42 0.850915779052 G -43 0.865857872497 K -44 0.879643456108 V -45 0.884163487391 M -46 0.866178442777 R -47 0.831049887152 M -48 0.792615882942 L -49 0.747877432824 G -50 0.739808442948 Q -51 0.725816238733 N -52 0.747796799748 P -53 0.770667965363 T -54 0.822565212902 P -55 0.857157655097 E -56 0.862799114537 E -57 0.861410576518 L -58 0.861552070839 Q -59 0.878114784577 E -60 0.895867041399 M -61 0.90934314599 I -62 0.888906379193 D -63 0.806841256436 E -64 0.764044798461 V -65 0.747121067587 D -66 0.785398793026 E -67 0.776797824702 D -68 0.773539652118 G -69 0.787899047327 S -70 0.841249946856 G -71 0.888635673614 T -72 0.910715497349 V -73 0.916155081853 D -74 0.917061170858 F -75 0.906375156674 D -76 0.897492950467 E -77 0.899661866853 F -78 0.912494613779 L -79 0.91801100875 V -80 0.904534451347 M -81 0.875020145772 M -82 0.848335290721 V -86 0.543220526895 K -87 0.58902626022 D -88 0.594469689775 D -89 0.457870494852 S -90 0.388030916669 K -91 0.379950953663 G -92 0.508573212555 K -93 0.655040398096 S -94 0.808868014503 E -95 0.837119198848 E -96 0.83345513916 E -97 0.832922571437 L -98 0.840868182204 S -99 0.870816313431 D -100 0.884770749086 L -101 0.907056760759 F -102 0.887271826049 R -103 0.853164236381 M -104 0.807963236382 F -105 0.787601210671 D -106 0.787720998114 K -107 0.766703533099 N -108 0.754006584684 A -109 0.765199504903 D -110 0.825368024462 G -111 0.881289647297 Y -112 0.897222983912 I -113 0.891633555096 D -114 0.88379465463 L -115 0.876911882115 D -116 0.868049392612 E -117 0.866103831631 L -118 0.878599980407 K -119 0.887580156413 I -120 0.882607626901 M -121 0.824276199943 L -122 0.736952722839 Q -123 0.608189526921 A -124 0.471977649492 T -125 0.409029479069 G -126 0.448349111332 E -127 0.581411496019 T -128 0.751236079366 I -129 0.833639962555 T -130 0.879056680409 E -131 0.893688080795 D -132 0.900975330216 D -133 0.900203513368 I -134 0.896008839484 E -135 0.881032290196 E -136 0.864567365149 L -137 0.856978582572 M -138 0.856258494323 K -139 0.840717520524 D -140 0.787503452171 G -141 0.746053958246 D -142 0.740377703628 K -143 0.759406733903 N -144 0.774973624528 N -145 0.788738768872 D -146 0.827714537916 G -147 0.876370870195 R -148 0.908937283171 I -149 0.918216787107 D -150 0.919253243159 Y -151 0.904902227896 D -152 0.884991764028 E -153 0.870799710303 W -154 0.857334217334 L -155 0.843556337519 E -156 0.822693477736 F -157 0.797413412416 M -158 0.720063926416 K -159 0.724655748019 G -160 0.755129330113 V -161 0.85000404449 E - -pH -6.70 diff --git a/train_model/shifts/15412.tab b/train_model/shifts/15412.tab deleted file mode 100644 index d4c90c2..0000000 --- a/train_model/shifts/15412.tab +++ /dev/null @@ -1,917 +0,0 @@ -REMARK 4 S HN 8.465 45.793 25.209 -REMARK 4 S HA 4.520 45.793 25.209 -REMARK 4 S C 173.601 45.793 25.209 -REMARK 4 S CA 58.140 45.793 25.209 -REMARK 4 S CB 64.015 45.793 25.209 -REMARK 4 S N 118.290 45.793 25.209 -REMARK 95 V HN 7.585 44.243 25.209 -REMARK 95 V HA 4.838 44.243 25.209 -REMARK 95 V C 177.510 44.243 25.209 -REMARK 95 V CA 59.034 44.243 25.209 -REMARK 95 V CB 34.938 44.243 25.209 -REMARK 95 V N 111.533 44.243 25.209 -REMARK 96 S HN 8.420 47.587 25.209 -REMARK 96 S HA 4.486 47.587 25.209 -REMARK 96 S C 173.691 47.587 25.209 -REMARK 96 S CA 57.429 47.587 25.209 -REMARK 96 S CB 62.974 47.587 25.209 -REMARK 96 S N 116.267 47.587 25.209 -REMARK 97 R HN 7.036 43.827 25.209 -REMARK 97 R HA 4.244 43.827 25.209 -REMARK 97 R CA 52.785 43.827 25.209 -REMARK 97 R CB 30.055 43.827 25.209 -REMARK 97 R CG 27.112 43.827 25.209 -REMARK 97 R N 118.382 43.827 25.209 -REMARK 127 L HN 7.744 45.260 25.209 -REMARK 127 L HA 4.002 45.260 25.209 -REMARK 127 L C 178.933 45.260 25.209 -REMARK 127 L CA 57.372 45.260 25.209 -REMARK 127 L CB 42.218 45.260 25.209 -REMARK 127 L CG 25.873 45.260 25.209 -REMARK 127 L N 118.270 45.260 25.209 -REMARK 128 I HN 7.664 55.760 25.209 -REMARK 128 I HA 3.912 55.760 25.209 -REMARK 128 I C 178.788 55.760 25.209 -REMARK 128 I CA 64.042 55.760 25.209 -REMARK 128 I CB 38.278 55.760 25.209 -REMARK 128 I N 119.197 55.760 25.209 -REMARK 129 L HN 7.924 64.990 25.209 -REMARK 129 L HA 4.184 64.990 25.209 -REMARK 129 L C 179.172 64.990 25.209 -REMARK 129 L CA 57.211 64.990 25.209 -REMARK 129 L CB 42.358 64.990 25.209 -REMARK 129 L CG 26.871 64.990 25.209 -REMARK 129 L N 121.203 64.990 25.209 -REMARK 130 E HN 8.045 70.767 25.209 -REMARK 130 E HA 4.242 70.767 25.209 -REMARK 130 E C 177.725 70.767 25.209 -REMARK 130 E CA 56.987 70.767 25.209 -REMARK 130 E CB 29.588 70.767 25.209 -REMARK 130 E CG 37.772 70.767 25.209 -REMARK 130 E N 118.510 70.767 25.209 -REMARK 131 H HN 8.065 69.797 25.209 -REMARK 131 H HA 4.543 69.797 25.209 -REMARK 131 H C 179.689 69.797 25.209 -REMARK 131 H CA 56.893 69.797 25.209 -REMARK 131 H CB 29.175 69.797 25.209 -REMARK 131 H N 117.454 69.797 25.209 -REMARK 132 H HN 8.214 63.483 25.209 -REMARK 132 H C 175.907 63.483 25.209 -REMARK 132 H N 118.542 63.483 25.209 - -DATA SEQUENCE MASSAPNPKA FPLADAALTQ QILDVVQQAA NLRQLKKGAN EATKTLNRGI -DATA SEQUENCE SEFIIMAADC EPIEILLHLP LLCEDKNVPY VFVPSRVALG RACGVSRPVI -DATA SEQUENCE AASITTNDAS AIKTQIYAVK DKIETLLILE HH - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 5 A HN 8.297 - 5 A HA 2.868 - 5 A CA 50.440 - 5 A CB 18.630 - 5 A N 126.949 - 6 P HA 4.296 - 6 P C 176.240 - 6 P CA 62.713 - 6 P CB 32.067 - 6 P CG 27.451 - 7 N HN 8.470 - 7 N HA 4.834 - 7 N CA 51.924 - 7 N CB 39.554 - 7 N N 121.972 - 8 P HA 4.366 - 8 P C 175.502 - 8 P CA 64.270 - 8 P CB 32.389 - 8 P CG 27.398 - 9 K HN 8.369 - 9 K HA 4.221 - 9 K C 175.572 - 9 K CA 56.862 - 9 K CB 32.960 - 9 K CG 26.259 - 9 K N 116.275 - 10 A HN 7.420 - 10 A HA 2.866 - 10 A C 173.199 - 10 A CA 49.804 - 10 A CB 17.596 - 10 A N 122.367 - 11 F HN 6.589 - 11 F HA 4.762 - 11 F CA 53.605 - 11 F CB 41.030 - 11 F N 121.265 - 12 P HA 4.288 - 12 P C 173.756 - 12 P CA 62.666 - 12 P CB 33.279 - 13 L HN 8.727 - 13 L HA 4.818 - 13 L C 175.962 - 13 L CA 53.087 - 13 L CB 43.628 - 13 L CG 26.540 - 13 L N 125.610 - 14 A HN 8.628 - 14 A HA 4.119 - 14 A C 176.522 - 14 A CA 52.458 - 14 A CB 20.268 - 14 A N 130.805 - 15 D HN 8.333 - 15 D HA 4.315 - 15 D C 177.045 - 15 D CA 52.418 - 15 D CB 40.389 - 15 D N 120.220 - 16 A HN 8.617 - 16 A HA 4.047 - 16 A C 180.541 - 16 A CA 56.402 - 16 A CB 18.237 - 16 A N 122.939 - 17 A HN 8.111 - 17 A HA 4.187 - 17 A C 180.769 - 17 A CA 54.953 - 17 A CB 18.397 - 17 A N 121.612 - 18 L HN 8.688 - 18 L HA 4.313 - 18 L C 178.978 - 18 L CA 57.076 - 18 L CB 40.253 - 18 L CG 26.350 - 18 L N 122.052 - 19 T HN 9.080 - 19 T HA 3.584 - 19 T C 176.304 - 19 T CA 68.313 - 19 T CB 68.469 - 19 T N 117.640 - 20 Q HN 7.467 - 20 Q HA 3.907 - 20 Q C 177.712 - 20 Q CA 59.129 - 20 Q CB 28.249 - 20 Q CG 33.830 - 20 Q N 118.972 - 21 Q HN 7.454 - 21 Q HA 4.149 - 21 Q C 179.496 - 21 Q CA 59.345 - 21 Q CB 28.529 - 21 Q CG 34.241 - 21 Q N 118.741 - 22 I HN 8.847 - 22 I HA 3.563 - 22 I C 177.430 - 22 I CA 66.122 - 22 I CB 38.235 - 22 I N 119.911 - 23 L HN 8.880 - 23 L HA 3.883 - 23 L C 179.628 - 23 L CA 58.196 - 23 L CB 39.561 - 23 L CG 26.370 - 23 L N 118.444 - 24 D HN 8.232 - 24 D HA 4.513 - 24 D C 179.020 - 24 D CA 57.679 - 24 D CB 40.782 - 24 D N 120.452 - 25 V HN 7.657 - 25 V HA 3.894 - 25 V C 177.212 - 25 V CA 66.336 - 25 V CB 31.578 - 25 V N 120.672 - 26 V HN 8.779 - 26 V HA 3.326 - 26 V C 176.533 - 26 V CA 67.379 - 26 V CB 32.406 - 26 V N 122.810 - 27 Q HN 7.900 - 27 Q HA 4.523 - 27 Q C 179.360 - 27 Q CA 58.779 - 27 Q CB 28.850 - 27 Q CG 34.396 - 27 Q N 118.593 - 28 Q HN 7.584 - 28 Q HA 4.155 - 28 Q C 178.806 - 28 Q CA 58.994 - 28 Q CB 29.937 - 28 Q CG 34.959 - 28 Q N 117.527 - 29 A HN 9.041 - 29 A HA 3.816 - 29 A C 180.030 - 29 A CA 55.208 - 29 A CB 18.279 - 29 A N 122.544 - 30 A HN 8.948 - 30 A HA 4.031 - 30 A C 181.471 - 30 A CA 56.017 - 30 A CB 17.722 - 30 A N 122.155 - 31 N HN 7.558 - 31 N HA 4.609 - 31 N C 175.811 - 31 N CA 55.434 - 31 N CB 38.765 - 31 N N 117.260 - 32 L HN 7.474 - 32 L HA 4.502 - 32 L C 179.114 - 32 L CA 54.349 - 32 L CB 42.200 - 32 L CG 26.770 - 32 L N 118.694 - 33 R HN 7.837 - 33 R HA 4.129 - 33 R C 176.152 - 33 R CA 57.685 - 33 R CB 26.418 - 33 R CG 27.899 - 33 R N 114.830 - 34 Q HN 8.472 - 34 Q HA 4.529 - 34 Q C 173.787 - 34 Q CA 53.950 - 34 Q CB 31.080 - 34 Q CG 35.517 - 34 Q N 120.446 - 35 L HN 7.054 - 35 L HA 5.311 - 35 L C 175.827 - 35 L CA 53.674 - 35 L CB 47.241 - 35 L CG 27.495 - 35 L N 118.793 - 36 K HN 9.078 - 36 K HA 4.858 - 36 K C 175.273 - 36 K CA 53.126 - 36 K CB 34.905 - 36 K CG 24.011 - 36 K N 125.858 - 37 K HN 8.967 - 37 K HA 4.642 - 37 K C 175.822 - 37 K CA 56.020 - 37 K CB 34.719 - 37 K CG 24.116 - 37 K N 121.376 - 38 G HN 8.498 - 38 G HA2 4.736 - 38 G HA3 3.966 - 38 G C 174.101 - 38 G CA 44.524 - 38 G N 110.315 - 39 A HN 8.902 - 39 A HA 3.729 - 39 A CA 56.295 - 39 A CB 17.884 - 39 A N 123.988 - 40 N HA 4.454 - 40 N C 178.456 - 40 N CA 57.031 - 40 N CB 37.656 - 41 E HN 8.898 - 41 E HA 4.022 - 41 E CA 59.178 - 41 E CB 28.772 - 41 E CG 36.657 - 41 E N 120.696 - 42 A HN 8.553 - 42 A HA 3.823 - 42 A C 180.671 - 42 A CA 55.614 - 42 A CB 17.040 - 42 A N 121.774 - 43 T HN 8.184 - 43 T HA 4.536 - 43 T C 175.572 - 43 T CA 65.935 - 43 T CB 68.058 - 43 T N 117.765 - 44 K HN 7.741 - 44 K HA 4.126 - 44 K C 179.467 - 44 K CA 60.451 - 44 K CB 32.227 - 44 K CG 25.450 - 44 K N 120.911 - 45 T HN 7.785 - 45 T HA 3.892 - 45 T C 175.765 - 45 T CA 65.060 - 45 T CB 69.246 - 45 T N 107.359 - 46 L HN 7.190 - 46 L HA 4.192 - 46 L C 180.162 - 46 L CA 57.006 - 46 L CB 42.271 - 46 L CG 27.294 - 46 L N 123.083 - 47 N HN 8.070 - 47 N HA 4.475 - 47 N C 177.404 - 47 N CA 56.017 - 47 N CB 38.243 - 47 N N 118.948 - 48 R HN 7.893 - 48 R HA 4.343 - 48 R C 176.395 - 48 R CA 56.260 - 48 R CB 31.683 - 48 R CG 27.879 - 48 R N 115.987 - 49 G HN 7.504 - 49 G HA2 4.017 - 49 G HA3 3.954 - 49 G C 175.940 - 49 G CA 46.821 - 49 G N 108.249 - 50 I HN 7.716 - 50 I HA 4.693 - 50 I C 176.550 - 50 I CA 60.292 - 50 I CB 38.560 - 50 I N 109.477 - 51 S HN 7.929 - 51 S HA 4.381 - 51 S C 176.729 - 51 S CA 57.721 - 51 S CB 64.737 - 51 S N 115.936 - 52 E HN 9.669 - 52 E HA 4.325 - 52 E C 177.217 - 52 E CA 57.988 - 52 E CB 30.661 - 52 E CG 34.931 - 52 E N 127.641 - 53 F HN 6.833 - 53 F HA 4.791 - 53 F CA 56.726 - 53 F CB 39.882 - 53 F N 106.833 - 54 I HN 7.830 - 54 I HA 4.656 - 54 I C 174.104 - 54 I CA 57.022 - 54 I CB 39.450 - 54 I N 118.744 - 55 I HN 8.627 - 55 I HA 4.830 - 55 I C 175.102 - 55 I CA 59.581 - 55 I CB 41.423 - 55 I N 124.218 - 56 M HN 8.524 - 56 M HA 4.892 - 56 M C 173.703 - 56 M CA 53.365 - 56 M CB 37.932 - 56 M CG 32.637 - 56 M N 124.203 - 57 A HN 8.103 - 57 A HA 4.866 - 57 A C 177.021 - 57 A CA 50.542 - 57 A CB 20.599 - 57 A N 122.816 - 58 A HN 9.537 - 58 A HA 4.090 - 58 A C 176.474 - 58 A CA 53.760 - 58 A CB 20.328 - 58 A N 122.747 - 59 D HN 7.940 - 59 D HA 4.540 - 59 D C 176.076 - 59 D CA 52.360 - 59 D CB 38.911 - 59 D N 113.534 - 60 C HN 6.990 - 60 C HA 4.015 - 60 C C 173.062 - 60 C CA 60.422 - 60 C CB 28.140 - 60 C N 118.422 - 61 E HN 8.242 - 61 E HA 4.431 - 61 E CA 52.118 - 61 E CB 32.742 - 61 E CG 39.145 - 61 E N 130.137 - 62 P HA 5.043 - 62 P C 177.653 - 62 P CA 63.053 - 62 P CB 33.694 - 62 P CG 25.181 - 63 I HN 8.949 - 63 I HA 3.998 - 63 I C 176.525 - 63 I CA 62.114 - 63 I CB 38.465 - 63 I N 124.908 - 64 E HN 8.953 - 64 E HA 3.820 - 64 E C 178.312 - 64 E CA 61.009 - 64 E CB 28.852 - 64 E CG 38.524 - 64 E N 119.499 - 65 I HN 7.151 - 65 I HA 4.106 - 65 I C 177.369 - 65 I CA 64.198 - 65 I CB 38.310 - 65 I N 115.087 - 66 L HN 7.900 - 66 L HA 4.645 - 66 L C 178.928 - 66 L CA 54.323 - 66 L CB 43.945 - 66 L CG 26.878 - 66 L N 115.047 - 67 L HN 7.035 - 67 L HA 3.872 - 67 L C 177.289 - 67 L CA 58.145 - 67 L CB 40.436 - 67 L CG 26.262 - 67 L N 115.525 - 68 H HN 8.629 - 68 H HA 4.555 - 68 H C 175.797 - 68 H CA 58.031 - 68 H CB 29.300 - 68 H N 116.939 - 69 L HN 7.597 - 69 L HA 3.878 - 69 L CA 59.177 - 69 L CB 39.369 - 69 L N 122.355 - 70 P HA 2.781 - 70 P C 177.134 - 70 P CA 66.207 - 70 P CB 31.509 - 71 L HN 6.005 - 71 L HA 3.988 - 71 L C 175.749 - 71 L CA 57.532 - 71 L CB 41.537 - 71 L CG 27.075 - 71 L N 112.766 - 72 L HN 7.513 - 72 L HA 4.248 - 72 L C 179.285 - 72 L CA 57.487 - 72 L CB 42.598 - 72 L CG 25.894 - 72 L N 121.672 - 73 C HN 8.523 - 73 C HA 4.765 - 73 C C 178.172 - 73 C CA 65.270 - 73 C CB 27.147 - 73 C N 116.954 - 74 E HN 8.114 - 74 E HA 4.250 - 74 E C 175.413 - 74 E CA 59.488 - 74 E CB 29.075 - 74 E CG 37.050 - 74 E N 119.115 - 75 D HN 7.718 - 75 D HA 4.455 - 75 D C 177.942 - 75 D CA 57.375 - 75 D CB 41.610 - 75 D N 119.740 - 76 K HN 7.734 - 76 K HA 4.358 - 76 K C 179.069 - 76 K CA 54.644 - 76 K CB 32.568 - 76 K CG 24.859 - 76 K N 114.884 - 77 N HN 7.924 - 77 N HA 4.419 - 77 N C 174.013 - 77 N CA 54.519 - 77 N CB 37.558 - 77 N N 117.853 - 78 V HN 8.379 - 78 V HA 4.250 - 78 V CA 59.388 - 78 V CB 35.791 - 78 V N 121.654 - 79 P HA 4.340 - 79 P C 173.231 - 79 P CA 62.938 - 79 P CB 32.530 - 79 P CG 27.779 - 80 Y HN 6.285 - 80 Y HA 5.803 - 80 Y C 171.016 - 80 Y CA 54.163 - 80 Y CB 41.539 - 80 Y N 113.661 - 81 V HN 7.843 - 81 V HA 4.268 - 81 V C 176.499 - 81 V CA 60.030 - 81 V CB 35.502 - 81 V N 113.253 - 82 F HN 8.525 - 82 F HA 5.730 - 82 F C 175.955 - 82 F CA 56.082 - 82 F CB 40.496 - 82 F N 121.973 - 83 V HN 9.085 - 83 V HA 4.296 - 83 V CA 57.562 - 83 V CB 31.112 - 83 V N 113.032 - 84 P HA 4.190 - 84 P C 176.904 - 84 P CA 66.379 - 84 P CB 32.839 - 84 P CG 27.832 - 85 S HN 8.083 - 85 S HA 4.515 - 85 S C 176.290 - 85 S CA 54.680 - 85 S CB 64.379 - 85 S N 106.562 - 86 R HA 4.497 - 86 R C 178.807 - 86 R CA 57.607 - 86 R CB 28.930 - 87 V HN 8.498 - 87 V HA 3.611 - 87 V C 178.411 - 87 V CA 67.068 - 87 V CB 31.753 - 87 V N 126.439 - 88 A HN 7.979 - 88 A HA 4.385 - 88 A C 180.863 - 88 A CA 54.715 - 88 A CB 18.924 - 88 A N 124.061 - 89 L HN 8.467 - 89 L HA 4.156 - 89 L C 178.742 - 89 L CA 57.765 - 89 L CB 40.858 - 89 L CG 27.380 - 89 L N 119.520 - 90 G HN 8.192 - 90 G HA2 4.221 - 90 G HA3 3.473 - 90 G CA 48.449 - 90 G N 107.792 - 91 R HN 7.758 - 91 R HA 4.252 - 91 R C 181.336 - 91 R CA 59.144 - 91 R CB 29.666 - 91 R CG 27.543 - 91 R N 120.422 - 92 A HN 7.921 - 92 A HA 4.192 - 92 A C 177.776 - 92 A CA 55.272 - 92 A CB 19.378 - 92 A N 123.672 - 93 C HN 7.542 - 93 C HA 3.935 - 93 C C 174.120 - 93 C CA 60.832 - 93 C CB 27.829 - 93 C N 111.523 - 94 G HN 7.840 - 94 G HA2 4.021 - 94 G HA3 3.755 - 94 G C 174.779 - 94 G CA 45.732 - 94 G N 106.875 - 98 P HA 4.329 - 98 P C 175.737 - 98 P CA 62.735 - 98 P CB 32.370 - 98 P CG 27.769 - 99 V HN 7.547 - 99 V HA 4.467 - 99 V C 174.592 - 99 V CA 61.240 - 99 V CB 36.527 - 99 V N 122.312 - 100 I HN 8.442 - 100 I HA 4.529 - 100 I C 174.901 - 100 I CA 61.224 - 100 I CB 39.490 - 100 I N 114.644 - 101 A HN 6.999 - 101 A HA 5.199 - 101 A C 174.098 - 101 A CA 50.826 - 101 A CB 21.150 - 101 A N 118.992 - 102 A HN 9.387 - 102 A HA 4.915 - 102 A C 174.087 - 102 A CA 50.844 - 102 A CB 22.498 - 102 A N 121.695 - 103 S HN 8.739 - 103 S HA 5.031 - 103 S C 174.144 - 103 S CA 54.554 - 103 S CB 66.112 - 103 S N 113.021 - 104 I HN 7.438 - 104 I HA 4.770 - 104 I C 175.975 - 104 I CA 59.340 - 104 I CB 36.786 - 104 I N 128.916 - 105 T HN 8.079 - 105 T HA 5.328 - 105 T C 174.548 - 105 T CA 60.437 - 105 T CB 70.333 - 105 T N 118.394 - 106 T HN 8.162 - 106 T HA 4.165 - 106 T C 176.456 - 106 T CA 62.550 - 106 T CB 70.294 - 106 T N 113.498 - 107 N HN 8.651 - 107 N HA 4.638 - 107 N C 176.202 - 107 N CA 54.081 - 107 N CB 38.209 - 107 N N 121.312 - 108 D HN 9.391 - 108 D HA 4.431 - 108 D C 175.591 - 108 D CA 56.986 - 108 D CB 40.513 - 108 D N 128.818 - 109 A HN 7.762 - 109 A HA 4.135 - 109 A C 177.294 - 109 A CA 51.057 - 109 A CB 19.120 - 109 A N 120.047 - 110 S HN 7.191 - 110 S HA 4.155 - 110 S C 177.177 - 110 S CA 58.300 - 110 S CB 63.769 - 110 S N 113.034 - 111 A HN 9.244 - 111 A HA 4.367 - 111 A C 179.191 - 111 A CA 54.175 - 111 A CB 19.377 - 111 A N 130.813 - 112 I HN 7.869 - 112 I HA 5.009 - 112 I C 175.737 - 112 I CA 60.609 - 112 I CB 38.160 - 112 I N 108.852 - 113 K HN 7.131 - 113 K HA 3.830 - 113 K C 177.756 - 113 K CA 60.813 - 113 K CB 32.718 - 113 K CG 24.703 - 113 K N 123.153 - 114 T HN 8.468 - 114 T HA 3.877 - 114 T C 177.129 - 114 T CA 66.560 - 114 T CB 68.388 - 114 T N 111.816 - 115 Q HN 8.028 - 115 Q HA 4.188 - 115 Q C 179.373 - 115 Q CA 59.765 - 115 Q CB 29.002 - 115 Q CG 34.907 - 115 Q N 123.336 - 116 I HN 8.292 - 116 I HA 3.652 - 116 I C 177.884 - 116 I CA 66.389 - 116 I CB 38.014 - 116 I N 120.597 - 117 Y HN 8.758 - 117 Y HA 4.223 - 117 Y C 177.870 - 117 Y CA 60.296 - 117 Y CB 36.434 - 117 Y N 119.776 - 118 A HN 8.020 - 118 A HA 4.245 - 118 A C 180.994 - 118 A CA 55.093 - 118 A CB 18.158 - 118 A N 121.669 - 119 V HN 7.425 - 119 V HA 3.567 - 119 V C 176.785 - 119 V CA 66.060 - 119 V CB 31.409 - 119 V N 117.352 - 120 K HN 8.528 - 120 K HA 3.206 - 120 K C 175.759 - 120 K CA 61.012 - 120 K CB 33.142 - 120 K CG 26.019 - 120 K N 122.182 - 121 D HN 7.980 - 121 D HA 4.328 - 121 D C 174.148 - 121 D CA 57.448 - 121 D CB 41.277 - 121 D N 117.066 - 122 K HN 7.094 - 122 K HA 4.039 - 122 K C 180.153 - 122 K CA 59.414 - 122 K CB 33.002 - 122 K CG 25.912 - 122 K N 118.565 - 123 I HN 8.163 - 123 I HA 3.418 - 123 I C 174.350 - 123 I CA 65.708 - 123 I CB 37.780 - 123 I N 120.670 - 124 E HN 8.553 - 124 E HA 3.920 - 124 E C 175.925 - 124 E CA 60.166 - 124 E CB 29.359 - 124 E CG 37.606 - 124 E N 119.837 - 125 T HN 7.732 - 125 T HA 3.942 - 125 T C 179.139 - 125 T CA 66.570 - 125 T CB 68.768 - 125 T N 114.212 - 126 L HN 7.510 - 126 L HA 4.104 - 126 L C 175.444 - 126 L CA 57.641 - 126 L CB 41.896 - 126 L CG 26.428 - 126 L N 121.777 - -S2 -5 0.770476140188 A -6 0.695355154702 P -7 0.640840697708 N -8 0.665862177493 P -9 0.768703959478 K -10 0.885368269609 A -11 0.892080192964 F -12 0.870124617714 P -13 0.841568511414 L -14 0.829058045411 A -15 0.838848515797 D -16 0.846931839181 A -17 0.86382486529 A -18 0.876007341801 L -19 0.900650189267 T -20 0.906865858659 Q -21 0.91110055667 Q -22 0.910528185475 I -23 0.910855376118 L -24 0.907996868086 D -25 0.899340205971 V -26 0.898759884118 V -27 0.898165060054 Q -28 0.901742289113 Q -29 0.892742638739 A -30 0.874136237258 A -31 0.834333152493 N -32 0.815375087605 L -33 0.823485137401 R -34 0.861287342704 Q -35 0.887597932509 L -36 0.870937137983 K -37 0.844880684235 K -38 0.837355077519 G -39 0.860513856387 A -40 0.887904244141 N -41 0.896625662035 E -42 0.89586966564 A -43 0.892311866497 T -44 0.889612834147 K -45 0.880279452476 T -46 0.852343673349 L -47 0.814352317629 N -48 0.779015016737 R -49 0.774041852303 G -50 0.792327415723 I -51 0.825768437961 S -52 0.860824096736 E -53 0.886863172166 F -54 0.901491176941 I -55 0.892062063287 I -56 0.871684165586 M -57 0.83831067356 A -58 0.818195652592 A -59 0.810125653676 D -60 0.825234512608 C -61 0.82220338782 E -62 0.837000315202 P -63 0.842422855764 I -64 0.87405355798 E -65 0.874392287829 I -66 0.874072355036 L -67 0.87235603023 L -68 0.88719941932 H -69 0.908501164289 L -70 0.914716555212 P -71 0.912115857979 L -72 0.897417882019 L -73 0.89896185671 C -74 0.891738709919 E -75 0.891071703762 D -76 0.865586895686 K -77 0.844016048981 N -78 0.854329103103 V -79 0.882835951551 P -80 0.92264955613 Y -81 0.910340107588 V -82 0.894658301222 F -83 0.876683619339 V -84 0.873844258063 P -85 0.88131046404 S -86 0.886998384295 R -87 0.889081643424 V -88 0.876557434375 A -89 0.871879413372 L -90 0.871199954806 G -91 0.874301426798 R -92 0.847802983539 A -93 0.816180602581 C -94 0.748609622162 G -98 0.736303212476 P -99 0.815411673069 V -100 0.867758357262 I -101 0.91078253192 A -102 0.913548211893 A -103 0.903255995711 S -104 0.874378125613 I -105 0.821931848182 T -106 0.796933543674 T -107 0.792040944843 N -108 0.826346905526 D -109 0.824716809573 A -110 0.829689711973 S -111 0.83509319674 A -112 0.871975790816 I -113 0.895245033265 K -114 0.906148661021 T -115 0.902012685207 Q -116 0.89763914661 I -117 0.88800118368 Y -118 0.888499831065 A -119 0.892134466597 V -120 0.904349844244 K -121 0.908653175139 D -122 0.9083476686 K -123 0.908865325731 I -124 0.905693860225 E -125 0.906313004944 T -126 0.902154047249 L - -pH -5.50 diff --git a/train_model/shifts/15424.tab b/train_model/shifts/15424.tab deleted file mode 100644 index e33e96e..0000000 --- a/train_model/shifts/15424.tab +++ /dev/null @@ -1,1225 +0,0 @@ -REMARK 121 D HN 7.078 47.260 26.583 -REMARK 121 D HA 4.802 47.260 26.583 -REMARK 121 D C 175.624 47.260 26.583 -REMARK 121 D CA 52.775 47.260 26.583 -REMARK 121 D CB 41.372 47.260 26.583 -REMARK 121 D N 112.230 47.260 26.583 -REMARK 122 D HN 7.246 44.093 26.583 -REMARK 122 D HA 4.983 44.093 26.583 -REMARK 122 D CA 51.575 44.093 26.583 -REMARK 122 D CB 43.576 44.093 26.583 -REMARK 122 D N 122.855 44.093 26.583 -REMARK 126 I HN 8.234 43.053 26.583 -REMARK 126 I HA 3.550 43.053 26.583 -REMARK 126 I C 179.317 43.053 26.583 -REMARK 126 I CA 65.032 43.053 26.583 -REMARK 126 I CB 37.064 43.053 26.583 -REMARK 126 I N 122.172 43.053 26.583 -REMARK 127 E HN 8.240 52.973 26.583 -REMARK 127 E HA 4.165 52.973 26.583 -REMARK 127 E C 177.285 52.973 26.583 -REMARK 127 E CA 59.326 52.973 26.583 -REMARK 127 E CB 29.330 52.973 26.583 -REMARK 127 E CG 36.028 52.973 26.583 -REMARK 127 E N 120.935 52.973 26.583 -REMARK 128 K HN 7.919 55.573 26.583 -REMARK 128 K HA 3.978 55.573 26.583 -REMARK 128 K C 180.098 55.573 26.583 -REMARK 128 K CA 59.938 55.573 26.583 -REMARK 128 K CB 31.691 55.573 26.583 -REMARK 128 K CG 25.204 55.573 26.583 -REMARK 128 K N 121.365 55.573 26.583 -REMARK 129 L HN 8.142 50.577 26.583 -REMARK 129 L HA 4.128 50.577 26.583 -REMARK 129 L C 179.961 50.577 26.583 -REMARK 129 L CA 57.904 50.577 26.583 -REMARK 129 L CB 41.674 50.577 26.583 -REMARK 129 L CG 25.238 50.577 26.583 -REMARK 129 L N 119.239 50.577 26.583 -REMARK 130 A HN 8.493 48.407 26.583 -REMARK 130 A HA 4.286 48.407 26.583 -REMARK 130 A C 182.287 48.407 26.583 -REMARK 130 A CA 55.358 48.407 26.583 -REMARK 130 A CB 17.069 48.407 26.583 -REMARK 130 A N 123.264 48.407 26.583 -REMARK 131 K HN 8.065 54.647 26.583 -REMARK 131 K HA 4.124 54.647 26.583 -REMARK 131 K C 177.345 54.647 26.583 -REMARK 131 K CA 59.093 54.647 26.583 -REMARK 131 K CB 31.782 54.647 26.583 -REMARK 131 K CG 25.238 54.647 26.583 -REMARK 131 K N 121.033 54.647 26.583 -REMARK 132 N HN 7.414 55.717 26.583 -REMARK 132 N HA 4.983 55.717 26.583 -REMARK 132 N C 173.844 55.717 26.583 -REMARK 132 N CA 52.195 55.717 26.583 -REMARK 132 N CB 39.210 55.717 26.583 -REMARK 132 N N 116.353 55.717 26.583 -REMARK 133 K HN 8.105 54.900 26.583 -REMARK 133 K HA 3.956 54.900 26.583 -REMARK 133 K C 175.571 54.900 26.583 -REMARK 133 K CA 57.317 54.900 26.583 -REMARK 133 K CB 28.397 54.900 26.583 -REMARK 133 K CG 25.148 54.900 26.583 -REMARK 133 K N 114.586 54.900 26.583 -REMARK 134 Q HN 8.107 55.907 26.583 -REMARK 134 Q HA 4.777 55.907 26.583 -REMARK 134 Q C 175.130 55.907 26.583 -REMARK 134 Q CA 53.890 55.907 26.583 -REMARK 134 Q CB 33.095 55.907 26.583 -REMARK 134 Q CG 33.715 55.907 26.583 -REMARK 134 Q N 116.692 55.907 26.583 -REMARK 135 K HN 7.974 55.303 26.583 -REMARK 135 K CA 54.077 55.303 26.583 -REMARK 135 K CB 33.433 55.303 26.583 -REMARK 135 K N 119.332 55.303 26.583 -REMARK 136 P HA 4.378 43.947 26.583 -REMARK 136 P C 175.236 43.947 26.583 -REMARK 136 P CA 62.255 43.947 26.583 -REMARK 136 P CB 32.147 43.947 26.583 -REMARK 136 P CG 27.418 43.947 26.583 - -DATA SEQUENCE MQTIKCVVVG DGAVGKTCLL ISYTTNKFPS EYVPAVFDNY AVTVMIGGEP -DATA SEQUENCE YTLGLFDTAG QEDYDRLRPL SYPQTDVFLV CFSVVSPSSF ENVKEKWVPE -DATA SEQUENCE ITHHCPKTPF LLVGTQIDLR DDPSTIEKLA KNKQKPITPE TAEKLARDLK -DATA SEQUENCE AVKYVECSAL TQKGLKNVFD EAILAALE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M HN 8.233 - 1 M HA 4.309 - 1 M C 174.860 - 1 M CA 55.864 - 1 M CB 30.062 - 1 M CG 33.053 - 1 M N 118.959 - 2 Q HN 8.458 - 2 Q HA 4.330 - 2 Q C 176.534 - 2 Q CA 55.806 - 2 Q CB 32.011 - 2 Q CG 41.951 - 2 Q N 122.216 - 3 T HN 7.618 - 3 T HA 4.683 - 3 T C 173.591 - 3 T CA 61.640 - 3 T CB 70.160 - 3 T N 121.196 - 4 I HN 9.077 - 4 I HA 4.418 - 4 I C 174.084 - 4 I CA 59.775 - 4 I CB 40.441 - 4 I N 128.172 - 5 K HN 10.666 - 5 K HA 4.773 - 5 K C 174.658 - 5 K CA 56.175 - 5 K CB 31.965 - 5 K CG 29.144 - 5 K N 132.312 - 6 C HN 9.473 - 6 C HA 5.580 - 6 C C 172.470 - 6 C CA 56.195 - 6 C CB 28.604 - 6 C N 132.208 - 7 V HN 7.607 - 7 V HA 5.014 - 7 V C 174.337 - 7 V CA 60.575 - 7 V CB 33.100 - 7 V N 129.012 - 8 V HN 8.566 - 8 V HA 4.784 - 8 V C 174.703 - 8 V CA 61.573 - 8 V CB 32.367 - 8 V N 128.167 - 9 V HN 8.923 - 9 V HA 4.419 - 9 V C 173.431 - 9 V CA 58.397 - 9 V CB 35.085 - 9 V N 117.586 - 10 G HN 6.267 - 10 G HA2 4.159 - 10 G HA3 1.722 - 10 G C 172.638 - 10 G CA 42.935 - 10 G N 106.763 - 11 D HN 8.399 - 11 D HA 4.737 - 11 D C 177.746 - 11 D CA 55.635 - 11 D CB 41.076 - 11 D N 119.828 - 12 G HN 8.902 - 12 G HA2 3.954 - 12 G HA3 3.718 - 12 G C 173.884 - 12 G CA 46.955 - 12 G N 105.374 - 13 A HN 10.666 - 13 A HA 4.067 - 13 A CA 53.455 - 13 A CB 15.706 - 13 A N 123.821 - 14 V HN 7.663 - 14 V HA 4.146 - 14 V C 175.267 - 14 V CA 62.015 - 14 V N 119.489 - 15 G HN 8.686 - 15 G HA2 4.838 - 15 G HA3 4.312 - 15 G C 176.194 - 15 G CA 44.835 - 15 G N 111.046 - 16 K HN 10.352 - 16 K HA 3.575 - 16 K C 176.842 - 16 K CA 60.695 - 16 K CB 29.661 - 16 K N 126.521 - 17 T HN 9.024 - 17 T HA 3.930 - 17 T C 177.753 - 17 T CA 66.984 - 17 T CB 67.298 - 17 T N 118.775 - 18 C HN 9.773 - 18 C HA 3.580 - 18 C C 176.976 - 18 C CA 65.816 - 18 C CB 27.655 - 18 C N 120.433 - 19 L HN 8.195 - 19 L HA 3.940 - 19 L C 177.437 - 19 L CA 59.366 - 19 L CB 41.377 - 19 L CG 26.782 - 19 L N 122.243 - 20 L HN 7.270 - 20 L HA 3.840 - 20 L C 180.415 - 20 L CA 57.629 - 20 L CB 41.498 - 20 L CG 25.571 - 20 L N 118.672 - 21 I HN 8.619 - 21 I HA 3.090 - 21 I C 179.385 - 21 I CA 66.129 - 21 I CB 38.338 - 21 I N 121.764 - 22 S HN 8.899 - 22 S HA 4.517 - 22 S C 177.136 - 22 S CA 61.380 - 22 S CB 63.882 - 22 S N 118.972 - 23 Y HN 7.951 - 23 Y HA 4.264 - 23 Y C 177.080 - 23 Y CA 60.474 - 23 Y CB 39.531 - 23 Y N 117.978 - 24 T HN 7.702 - 24 T HA 3.614 - 24 T C 176.760 - 24 T CA 64.095 - 24 T CB 70.437 - 24 T N 106.345 - 25 T HN 8.080 - 25 T HA 4.556 - 25 T C 175.285 - 25 T CA 61.975 - 25 T CB 72.012 - 25 T N 110.375 - 26 N HN 7.603 - 26 N HA 4.501 - 26 N C 173.519 - 26 N CA 55.218 - 26 N CB 38.009 - 26 N N 116.255 - 27 K HN 7.698 - 27 K HA 4.431 - 27 K C 173.760 - 27 K CA 55.163 - 27 K CB 35.034 - 27 K CG 24.330 - 27 K N 118.939 - 28 F HN 8.554 - 28 F CA 55.575 - 28 F CB 39.322 - 28 F N 126.368 - 29 P HA 4.373 - 29 P C 173.871 - 29 P CA 61.978 - 29 P CB 30.039 - 29 P CG 28.327 - 30 S HN 7.993 - 30 S HA 4.285 - 30 S C 174.925 - 30 S CA 58.948 - 30 S CB 64.019 - 30 S N 117.368 - 31 E HN 8.198 - 31 E HA 4.308 - 31 E C 175.417 - 31 E CA 56.846 - 31 E CB 30.113 - 31 E CG 36.276 - 31 E N 120.837 - 32 Y HN 7.714 - 32 Y HA 4.407 - 32 Y C 173.804 - 32 Y CA 58.368 - 32 Y CB 38.614 - 32 Y N 119.234 - 33 V HN 7.764 - 33 V HA 4.048 - 33 V CA 58.575 - 33 V CB 33.600 - 33 V N 126.678 - 34 P HA 4.215 - 34 P C 175.887 - 34 P CA 61.655 - 34 P CB 31.965 - 34 P CG 26.328 - 36 V HN 8.032 - 36 V HA 4.258 - 36 V CA 60.200 - 36 V CB 29.879 - 36 V N 117.456 - 37 F C 174.762 - 37 F CA 56.175 - 37 F CB 40.231 - 38 D HN 7.602 - 38 D HA 4.343 - 38 D C 174.646 - 38 D CA 54.323 - 38 D CB 40.815 - 38 D N 126.460 - 39 N HN 7.917 - 39 N HA 4.303 - 39 N C 174.157 - 39 N CA 54.317 - 39 N CB 38.180 - 39 N N 118.115 - 40 Y HN 7.726 - 40 Y HA 4.513 - 40 Y C 173.032 - 40 Y CA 57.335 - 40 Y CB 42.956 - 40 Y N 123.684 - 41 A HN 7.651 - 41 A HA 5.636 - 41 A C 176.038 - 41 A CA 50.456 - 41 A CB 20.492 - 41 A N 127.714 - 42 V HN 8.781 - 42 V HA 4.564 - 42 V C 174.112 - 42 V CA 59.278 - 42 V CB 35.342 - 42 V N 118.157 - 43 T HN 8.566 - 43 T HA 5.124 - 43 T C 174.470 - 43 T CA 62.434 - 43 T CB 69.296 - 43 T N 121.536 - 44 V HN 9.442 - 44 V HA 4.367 - 44 V C 174.321 - 44 V CA 60.639 - 44 V CB 35.053 - 44 V N 128.450 - 45 M HN 8.513 - 45 M HA 5.272 - 45 M C 176.655 - 45 M CA 53.264 - 45 M CB 31.692 - 45 M N 123.749 - 46 I HN 9.103 - 46 I HA 4.382 - 46 I C 177.921 - 46 I CA 59.755 - 46 I CB 38.913 - 46 I N 125.953 - 47 G HN 9.385 - 47 G HA2 4.755 - 47 G HA3 3.851 - 47 G C 175.455 - 47 G CA 47.015 - 47 G N 119.964 - 48 G HN 8.606 - 48 G HA2 4.140 - 48 G HA3 3.623 - 48 G C 173.104 - 48 G CA 44.889 - 48 G N 105.342 - 49 E HN 7.722 - 49 E HA 4.182 - 49 E CA 52.336 - 49 E CB 31.160 - 49 E N 121.229 - 50 P HA 4.977 - 50 P C 178.182 - 50 P CA 62.080 - 50 P CB 32.147 - 51 Y HN 9.148 - 51 Y HA 4.683 - 51 Y C 176.660 - 51 Y CA 57.344 - 51 Y CB 41.669 - 51 Y N 121.986 - 52 T HN 8.889 - 52 T HA 4.113 - 52 T C 172.409 - 52 T CA 62.400 - 52 T CB 69.447 - 52 T N 120.168 - 53 L HN 9.480 - 53 L HA 5.030 - 53 L C 174.567 - 53 L CA 53.375 - 53 L CB 44.216 - 53 L CG 26.964 - 53 L N 132.050 - 54 G HN 9.749 - 54 G HA2 4.571 - 54 G HA3 3.577 - 54 G C 172.189 - 54 G CA 45.195 - 54 G N 116.326 - 55 L HN 8.623 - 55 L HA 5.104 - 55 L C 176.260 - 55 L CA 54.202 - 55 L CB 44.057 - 55 L CG 26.601 - 55 L N 125.827 - 56 F HN 8.735 - 56 F HA 4.821 - 56 F C 173.390 - 56 F CA 56.833 - 56 F CB 40.776 - 56 F N 122.751 - 57 D HN 9.093 - 57 D HA 4.877 - 57 D C 176.201 - 57 D CA 51.755 - 57 D CB 43.082 - 57 D N 124.736 - 58 T HN 8.621 - 58 T HA 3.905 - 58 T C 172.384 - 58 T CA 60.335 - 58 T CB 74.469 - 58 T N 110.013 - 59 A HN 8.695 - 59 A HA 4.565 - 59 A CA 50.475 - 59 A CB 18.224 - 59 A N 123.815 - 60 G HN 8.630 - 60 G HA2 4.420 - 60 G HA3 3.902 - 60 G C 173.382 - 60 G CA 46.178 - 60 G N 110.135 - 61 Q HN 8.553 - 61 Q HA 4.492 - 61 Q C 177.274 - 61 Q CA 56.895 - 61 Q CB 28.863 - 61 Q CG 34.412 - 61 Q N 119.157 - 62 E HN 9.082 - 62 E HA 4.292 - 62 E C 178.533 - 62 E CA 58.361 - 62 E CB 28.579 - 62 E CG 36.047 - 62 E N 122.773 - 63 D HN 8.636 - 63 D HA 4.348 - 63 D C 176.972 - 63 D CA 55.587 - 63 D CB 39.571 - 63 D N 117.695 - 64 Y HN 8.061 - 64 Y HA 4.609 - 64 Y C 176.514 - 64 Y CA 58.231 - 64 Y CB 38.650 - 64 Y N 117.749 - 65 D HN 8.064 - 65 D HA 4.439 - 65 D C 175.423 - 65 D CA 57.971 - 65 D N 122.882 - 66 R HN 8.537 - 66 R HA 4.345 - 66 R C 175.269 - 66 R CA 56.217 - 66 R N 122.910 - 67 L HN 8.336 - 67 L HA 4.037 - 67 L CA 61.694 - 67 L N 118.420 - 69 P C 178.382 - 69 P CA 63.575 - 69 P CG 27.872 - 70 L HN 7.470 - 70 L HA 4.031 - 70 L C 179.016 - 70 L CA 56.944 - 70 L CB 40.002 - 70 L CG 25.329 - 70 L N 119.021 - 71 S HN 7.882 - 71 S HA 4.461 - 71 S C 179.460 - 71 S CA 59.710 - 71 S CB 63.841 - 71 S N 112.470 - 72 Y HN 7.362 - 72 Y CA 56.002 - 72 Y CB 35.144 - 72 Y N 120.645 - 73 P HA 4.231 - 73 P C 176.356 - 73 P CA 66.055 - 73 P CB 35.726 - 74 Q HN 8.995 - 74 Q HA 3.790 - 74 Q C 174.946 - 74 Q CA 57.416 - 74 Q CB 25.352 - 74 Q CG 34.866 - 74 Q N 115.454 - 75 T HN 7.504 - 75 T HA 3.172 - 75 T C 173.849 - 75 T CA 67.162 - 75 T N 117.411 - 76 D HN 8.865 - 76 D HA 4.873 - 76 D C 177.860 - 76 D CA 56.105 - 76 D CB 44.016 - 76 D N 124.878 - 77 V HN 7.578 - 77 V HA 4.706 - 77 V C 171.526 - 77 V CA 60.346 - 77 V CB 32.362 - 77 V N 116.746 - 78 F HN 8.287 - 78 F HA 5.646 - 78 F C 176.059 - 78 F CA 56.686 - 78 F CB 43.413 - 78 F N 122.621 - 79 L HN 8.937 - 79 L HA 4.691 - 79 L C 174.319 - 79 L CA 53.575 - 79 L CB 41.184 - 79 L CG 25.783 - 79 L N 119.746 - 80 V HN 8.828 - 80 V HA 4.138 - 80 V C 174.795 - 80 V CA 61.395 - 80 V CB 30.602 - 80 V N 125.363 - 81 C HN 8.795 - 81 C HA 5.758 - 81 C C 174.240 - 81 C CA 57.821 - 81 C CB 30.043 - 81 C N 124.431 - 82 F HN 8.873 - 82 F HA 4.532 - 82 F C 171.350 - 82 F CA 56.367 - 82 F CB 40.091 - 82 F N 118.404 - 83 S HN 8.038 - 83 S HA 5.204 - 83 S C 178.807 - 83 S CA 55.000 - 83 S CB 63.051 - 83 S N 113.932 - 84 V HN 8.609 - 84 V HA 4.261 - 84 V C 176.043 - 84 V CA 63.745 - 84 V CB 29.811 - 84 V N 121.295 - 85 V HN 7.653 - 85 V HA 4.508 - 85 V C 173.661 - 85 V CA 59.998 - 85 V CB 29.718 - 85 V N 108.606 - 86 S HN 7.792 - 86 S HA 5.200 - 86 S CA 53.848 - 86 S CB 62.720 - 86 S N 113.294 - 87 P C 178.535 - 87 P CA 65.655 - 87 P CB 31.961 - 88 S HN 8.928 - 88 S HA 4.783 - 88 S C 176.452 - 88 S CA 61.630 - 88 S N 114.161 - 89 S HN 8.022 - 89 S HA 5.047 - 89 S C 176.677 - 89 S CA 61.352 - 89 S CB 63.930 - 89 S N 121.475 - 90 F HN 7.454 - 90 F HA 3.967 - 90 F C 177.647 - 90 F CA 59.945 - 90 F CB 39.365 - 90 F N 125.636 - 91 E HN 8.245 - 91 E HA 3.921 - 91 E C 179.955 - 91 E CA 59.102 - 91 E CB 28.437 - 91 E CG 35.775 - 91 E N 120.639 - 92 N HN 8.106 - 92 N HA 4.760 - 92 N C 178.853 - 92 N CA 54.635 - 92 N CB 37.879 - 92 N N 115.001 - 93 V HN 7.883 - 93 V HA 3.738 - 93 V C 175.192 - 93 V CA 68.395 - 93 V CB 30.596 - 93 V N 124.753 - 94 K HN 6.590 - 94 K HA 3.902 - 94 K C 177.145 - 94 K CA 58.135 - 94 K CB 33.163 - 94 K CG 24.603 - 94 K N 115.955 - 95 E HN 7.719 - 95 E HA 4.089 - 95 E C 176.512 - 95 E CA 57.564 - 95 E CB 30.353 - 95 E CG 39.862 - 95 E N 113.152 - 96 K HN 8.063 - 96 K HA 4.250 - 96 K C 178.041 - 96 K CA 57.343 - 96 K CB 35.190 - 96 K CG 24.744 - 96 K N 116.299 - 97 W HN 7.786 - 97 W HA 4.390 - 97 W C 178.760 - 97 W CA 60.831 - 97 W CB 30.818 - 97 W N 120.329 - 98 V HN 8.604 - 98 V HA 3.542 - 98 V CA 68.434 - 98 V CB 28.357 - 98 V N 117.580 - 99 P HA 3.932 - 99 P C 177.698 - 99 P CA 66.615 - 99 P CB 30.600 - 99 P CG 28.236 - 100 E HN 7.538 - 100 E HA 4.219 - 100 E C 179.151 - 100 E CA 60.795 - 100 E CB 29.919 - 100 E CG 38.409 - 100 E N 117.308 - 101 I HN 8.331 - 101 I HA 3.598 - 101 I C 178.072 - 101 I CA 66.106 - 101 I CB 35.806 - 101 I N 114.492 - 102 T HN 7.881 - 102 T HA 3.849 - 102 T C 176.213 - 102 T CA 64.979 - 102 T CB 69.609 - 102 T N 113.228 - 103 H HN 7.598 - 103 H HA 4.217 - 103 H C 176.674 - 103 H CA 58.531 - 103 H CB 28.397 - 103 H N 119.529 - 104 H HN 7.405 - 104 H HA 4.164 - 104 H C 176.920 - 104 H CA 59.641 - 104 H CB 33.363 - 104 H N 114.477 - 105 C HN 8.530 - 105 C HA 5.015 - 105 C CA 56.219 - 105 C N 117.864 - 106 P HA 4.477 - 106 P C 178.221 - 106 P CA 64.735 - 106 P CB 31.961 - 106 P CG 27.327 - 107 K HN 8.769 - 107 K HA 4.771 - 107 K CA 55.895 - 107 K CB 31.160 - 107 K N 116.817 - 108 T HN 7.586 - 108 T N 122.101 - 109 P HA 4.529 - 109 P C 175.106 - 109 P CA 62.495 - 109 P CB 33.563 - 109 P CG 26.964 - 110 F HN 8.165 - 110 F HA 5.929 - 110 F C 172.926 - 110 F CA 54.448 - 110 F CB 43.554 - 110 F N 112.814 - 111 L HN 8.633 - 111 L HA 4.694 - 111 L C 175.732 - 111 L CA 54.212 - 111 L CB 43.831 - 111 L CG 29.689 - 111 L N 120.340 - 112 L HN 8.061 - 112 L HA 5.363 - 112 L C 173.891 - 112 L CA 53.826 - 112 L CB 44.182 - 112 L CG 25.693 - 112 L N 122.632 - 113 V HN 9.178 - 113 V HA 4.878 - 113 V C 174.560 - 113 V CA 59.695 - 113 V CB 33.323 - 113 V N 126.493 - 114 G HN 8.731 - 114 G HA2 3.688 - 114 G HA3 3.270 - 114 G C 173.620 - 114 G CA 44.195 - 114 G N 115.765 - 115 T HN 9.181 - 115 T HA 4.969 - 115 T C 175.615 - 115 T CA 59.375 - 115 T CB 70.530 - 115 T N 116.299 - 116 Q HN 9.380 - 116 Q HA 3.983 - 116 Q C 179.370 - 116 Q CA 56.195 - 116 Q CB 23.911 - 116 Q CG 32.505 - 116 Q N 109.154 - 117 I HN 7.635 - 117 I HA 3.814 - 117 I C 178.262 - 117 I CA 64.828 - 117 I CB 36.327 - 118 D HN 8.732 - 118 D HA 4.468 - 118 D C 177.148 - 118 D CA 55.527 - 118 D CB 40.482 - 118 D N 119.735 - 119 L HN 7.914 - 119 L HA 4.332 - 119 L C 178.275 - 119 L CA 55.388 - 119 L CB 41.573 - 119 L CG 25.602 - 119 L N 118.469 - 120 R HN 7.256 - 120 R HA 3.561 - 120 R C 174.931 - 120 R CA 60.041 - 120 R CB 30.079 - 120 R CG 28.962 - 120 R N 117.433 - 123 P HA 4.132 - 123 P C 179.242 - 123 P CA 65.824 - 123 P CB 32.041 - 123 P CG 27.418 - 124 S HN 8.333 - 124 S HA 4.762 - 124 S C 176.976 - 124 S CA 62.073 - 124 S CB 62.373 - 124 S N 113.168 - 125 T HN 7.921 - 125 T HA 4.658 - 125 T C 176.049 - 125 T CA 67.686 - 125 T N 122.506 - 137 I HN 9.147 - 137 I HA 3.918 - 137 I C 176.386 - 137 I CA 59.969 - 137 I CB 36.848 - 137 I N 122.920 - 138 T HN 7.993 - 138 T HA 4.765 - 138 T CA 59.171 - 138 T CB 68.488 - 138 T N 119.075 - 139 P HA 4.071 - 139 P C 178.098 - 139 P CA 65.575 - 139 P CB 31.401 - 139 P CG 27.907 - 140 E HN 8.569 - 140 E HA 3.000 - 140 E C 179.617 - 140 E CA 60.137 - 140 E CB 28.357 - 140 E N 115.334 - 141 T HN 7.579 - 141 T HA 3.811 - 141 T C 176.655 - 141 T CA 66.113 - 141 T CB 68.569 - 141 T N 118.901 - 142 A HN 7.562 - 142 A HA 3.866 - 142 A C 178.562 - 142 A CA 55.332 - 142 A CB 16.606 - 142 A N 126.177 - 143 E HN 8.787 - 143 E HA 3.742 - 143 E C 179.337 - 143 E CA 59.590 - 143 E CB 28.998 - 143 E CG 36.865 - 143 E N 118.677 - 144 K HN 7.313 - 144 K HA 3.950 - 144 K C 178.041 - 144 K CA 59.370 - 144 K CB 31.718 - 144 K CG 28.872 - 144 K N 119.501 - 145 L HN 7.326 - 145 L HA 4.153 - 145 L C 178.422 - 145 L CA 57.834 - 145 L CB 40.432 - 145 L CG 26.147 - 145 L N 120.275 - 146 A HN 8.482 - 146 A HA 3.705 - 146 A C 178.834 - 146 A CA 55.543 - 146 A CB 17.663 - 146 A N 119.495 - 147 R HN 7.714 - 147 R HA 4.175 - 147 R C 180.425 - 147 R CA 58.995 - 147 R CB 29.657 - 147 R CG 27.418 - 147 R N 116.697 - 148 D HN 8.461 - 148 D HA 4.324 - 148 D C 178.544 - 148 D CA 57.501 - 148 D CB 40.172 - 148 D N 122.599 - 149 L HN 8.364 - 149 L HA 4.365 - 149 L C 175.245 - 149 L CA 54.315 - 149 L CB 41.373 - 149 L CG 27.055 - 149 L N 116.010 - 150 K HN 7.624 - 150 K HA 3.783 - 150 K C 177.263 - 150 K CA 57.457 - 150 K CB 27.730 - 150 K CG 24.875 - 150 K N 112.454 - 151 A HN 8.248 - 151 A HA 2.979 - 151 A C 178.204 - 151 A CA 51.231 - 151 A CB 19.707 - 151 A N 120.335 - 152 V HN 8.684 - 152 V HA 3.478 - 152 V C 176.627 - 152 V CA 66.127 - 152 V CB 32.285 - 152 V N 121.491 - 153 K HN 6.865 - 153 K HA 4.344 - 153 K C 173.211 - 153 K CA 55.049 - 153 K CB 34.332 - 153 K CG 23.513 - 153 K N 108.865 - 154 Y HN 8.606 - 154 Y HA 5.761 - 154 Y C 174.476 - 154 Y CA 55.910 - 154 Y CB 40.457 - 154 Y N 120.935 - 155 V HN 8.271 - 155 V HA 4.138 - 155 V C 171.913 - 155 V CA 58.344 - 155 V CB 34.645 - 155 V N 122.134 - 156 E HN 8.030 - 156 E HA 5.393 - 156 E C 176.150 - 156 E CA 53.775 - 156 E CB 31.521 - 156 E CG 34.321 - 156 E N 113.833 - 157 C HN 8.838 - 157 C HA 5.324 - 157 C C 171.814 - 157 C CA 55.749 - 157 C CB 32.041 - 157 C N 112.596 - 158 S HN 8.277 - 158 S HA 5.211 - 158 S C 176.506 - 158 S CA 55.892 - 158 S CB 65.035 - 158 S N 110.970 - 159 A HN 9.297 - 159 A HA 4.210 - 159 A C 177.290 - 159 A CA 54.522 - 159 A CB 18.828 - 159 A N 133.004 - 160 L HN 7.361 - 160 L HA 3.307 - 160 L C 177.879 - 160 L CA 57.497 - 160 L CB 43.255 - 160 L CG 25.783 - 160 L N 118.994 - 161 T HN 8.109 - 161 T HA 4.218 - 161 T C 176.324 - 161 T CA 61.435 - 161 T CB 69.809 - 161 T N 106.959 - 162 Q HN 7.457 - 162 Q HA 3.923 - 162 Q C 175.248 - 162 Q CA 59.015 - 162 Q CB 25.425 - 162 Q CG 34.412 - 162 Q N 113.430 - 163 K HN 7.831 - 163 K HA 4.163 - 163 K C 177.582 - 163 K CA 58.055 - 163 K CB 32.041 - 163 K CG 24.693 - 163 K N 124.818 - 164 G HN 9.133 - 164 G HA2 4.293 - 164 G HA3 3.860 - 164 G C 175.085 - 164 G CA 46.375 - 164 G N 115.159 - 165 L HN 7.400 - 165 L HA 3.792 - 165 L C 176.982 - 165 L CA 58.737 - 165 L CB 43.498 - 165 L CG 27.237 - 165 L N 121.873 - 166 K HN 8.580 - 166 K HA 4.151 - 166 K C 179.464 - 166 K CA 60.208 - 166 K CB 31.801 - 166 K CG 25.238 - 166 K N 117.455 - 167 N HN 8.125 - 167 N HA 4.349 - 167 N C 175.872 - 167 N CA 56.686 - 167 N CB 38.650 - 167 N N 115.459 - 168 V HN 7.365 - 168 V HA 2.910 - 168 V C 176.030 - 168 V CA 67.103 - 168 V CB 30.845 - 168 V N 117.728 - 169 F HN 6.368 - 169 F HA 3.751 - 169 F C 178.462 - 169 F CA 61.975 - 169 F CB 38.990 - 169 F N 114.669 - 170 D HN 7.906 - 170 D HA 4.338 - 170 D C 178.856 - 170 D CA 57.540 - 170 D CB 39.481 - 170 D N 121.479 - 171 E HN 8.048 - 171 E HA 3.989 - 171 E C 179.665 - 171 E CA 58.130 - 171 E CB 27.546 - 171 E CG 35.048 - 171 E N 116.579 - 172 A HN 7.937 - 172 A HA 3.759 - 172 A C 178.228 - 172 A CA 55.395 - 172 A CB 17.084 - 172 A N 124.419 - 173 I HN 7.645 - 173 I HA 3.314 - 173 I C 177.342 - 173 I CA 65.755 - 173 I CB 37.448 - 173 I N 116.899 - 174 L HN 7.703 - 174 L HA 3.760 - 174 L C 180.107 - 174 L CA 58.049 - 174 L CB 40.973 - 174 L CG 26.510 - 174 L N 117.182 - 175 A HN 7.927 - 175 A HA 4.057 - 175 A C 178.865 - 175 A CA 54.004 - 175 A CB 18.464 - 175 A N 119.446 - 176 A HN 7.647 - 176 A HA 4.035 - 176 A C 178.544 - 176 A CA 53.335 - 176 A CB 18.985 - 176 A N 118.218 - 177 L HN 7.419 - 177 L HA 4.210 - 177 L C 174.351 - 177 L CA 55.035 - 177 L CB 42.340 - 177 L CG 25.420 - 177 L N 115.906 - 178 E HN 7.524 - 178 E CA 54.575 - 178 E CB 29.165 - 178 E N 121.534 - -S2 -1 0.634838831865 M -2 0.678890830855 Q -3 0.775397126855 T -4 0.847946188505 I -5 0.894100250144 K -6 0.910992145287 C -7 0.911465808809 V -8 0.914628052502 V -9 0.919043953692 V -10 0.91103921209 G -11 0.866781678382 D -12 0.814931847386 G -13 0.797222626298 A -14 0.819678121288 V -15 0.870039834173 G -16 0.910335034589 K -17 0.930568214128 T -18 0.932047759285 C -19 0.922022658284 L -20 0.915946925073 L -21 0.908697934706 I -22 0.897672211241 S -23 0.874727012537 Y -24 0.858671916429 T -25 0.832986730107 T -26 0.828506455781 N -27 0.820784253549 K -28 0.805167404518 F -29 0.74745978939 P -30 0.650717075419 S -31 0.634723019535 E -32 0.659193891119 Y -33 0.743094759113 V -34 0.764734567223 P -36 0.784946704437 V -37 0.793277895944 F -38 0.792070362057 D -39 0.808848697593 N -40 0.844049583919 Y -41 0.883248356271 A -42 0.892667444228 V -43 0.883936299113 T -44 0.873022925914 V -45 0.862743591663 M -46 0.842149128863 I -47 0.822010426 G -48 0.801212562018 G -49 0.79839776051 E -50 0.799201265212 P -51 0.823557495954 Y -52 0.85356671867 T -53 0.885805169162 L -54 0.88399710985 G -55 0.863920539854 L -56 0.843694718398 F -57 0.838922737998 D -58 0.839332020183 T -59 0.815607462356 A -60 0.792836769694 G -61 0.789189710961 Q -62 0.804001806855 E -63 0.820964316769 D -64 0.792490325607 Y -65 0.806003451105 D -66 0.81755592122 R -67 0.866779033921 L -69 0.858368059476 P -70 0.853842826229 L -71 0.858714449114 S -72 0.858483033141 Y -73 0.871423287124 P -74 0.891271861713 Q -75 0.917769202351 T -76 0.917473419018 D -77 0.912356526314 V -78 0.891875440313 F -79 0.87945802049 L -80 0.866575553446 V -81 0.880257609497 C -82 0.88698453092 F -83 0.899270067927 S -84 0.888864325211 V -85 0.893500038999 V -86 0.8891496253 S -87 0.891103709427 P -88 0.888112281898 S -89 0.8941211948 S -90 0.896476787361 F -91 0.899655186091 E -92 0.894635140402 N -93 0.89155530873 V -94 0.869674354796 K -95 0.857777393641 E -96 0.865965968366 K -97 0.893097006139 W -98 0.916906346776 V -99 0.916347207445 P -100 0.913514256051 E -101 0.90883974495 I -102 0.911918319842 T -103 0.910071969654 H -104 0.898778705183 H -105 0.853234877781 C -106 0.823067331027 P -107 0.812465832786 K -108 0.850539920395 T -109 0.883442633311 P -110 0.912481755319 F -111 0.912347083419 L -112 0.910232463609 L -113 0.899733958476 V -114 0.893166101601 G -115 0.895285422853 T -116 0.899388957211 Q -117 0.887801757491 I -118 0.872036238864 D -119 0.862004443517 L -120 0.878420485422 R -123 0.881513163114 P -124 0.890878905519 S -125 0.906204249552 T -137 0.770468022369 I -138 0.802572017357 T -139 0.857442556211 P -140 0.912770277197 E -141 0.918852073335 T -142 0.908143258063 A -143 0.89578804491 E -144 0.885355636779 K -145 0.882551067209 L -146 0.888209731228 A -147 0.893895071818 R -148 0.895787752833 D -149 0.886206547334 L -150 0.88675996119 K -151 0.892341700057 A -152 0.90250849585 V -153 0.908905960926 K -154 0.911552379325 Y -155 0.915377357453 V -156 0.918309436096 E -157 0.914738742553 C -158 0.902943133135 S -159 0.869773588845 A -160 0.860202326575 L -161 0.840770917315 T -162 0.845232817891 Q -163 0.82598458025 K -164 0.839048371059 G -165 0.853672840311 L -166 0.884697106039 K -167 0.904746738734 N -168 0.921805791131 V -169 0.930597632205 F -170 0.92094637282 D -171 0.907400061548 E -172 0.900012547692 A -173 0.901016939963 I -174 0.890027816399 L -175 0.856195280857 A -176 0.82159479711 A -177 0.792914789289 L -178 0.785018904996 E - -pH -5.50 diff --git a/train_model/shifts/15426.tab b/train_model/shifts/15426.tab deleted file mode 100644 index 34aeae5..0000000 --- a/train_model/shifts/15426.tab +++ /dev/null @@ -1,1385 +0,0 @@ -REMARK 4 N HN 8.506 63.070 30.817 -REMARK 4 N C 174.504 63.070 30.817 -REMARK 4 N CA 52.976 63.070 30.817 -REMARK 4 N CB 39.133 63.070 30.817 -REMARK 4 N N 121.219 63.070 30.817 -REMARK 5 D HN 8.237 59.377 30.817 -REMARK 5 D C 175.982 59.377 30.817 -REMARK 5 D CA 53.994 59.377 30.817 -REMARK 5 D CB 41.659 59.377 30.817 -REMARK 5 D N 121.153 59.377 30.817 -REMARK 6 W HN 8.326 52.053 30.817 -REMARK 6 W C 176.194 52.053 30.817 -REMARK 6 W CA 57.332 52.053 30.817 -REMARK 6 W CB 30.791 52.053 30.817 -REMARK 6 W N 120.547 52.053 30.817 -REMARK 18 N HN 7.859 59.640 30.817 -REMARK 18 N C 175.262 59.640 30.817 -REMARK 18 N CA 53.138 59.640 30.817 -REMARK 18 N CB 38.892 59.640 30.817 -REMARK 18 N N 116.287 59.640 30.817 -REMARK 19 V HN 8.024 64.103 30.817 -REMARK 19 V C 176.243 64.103 30.817 -REMARK 19 V CA 62.347 64.103 30.817 -REMARK 19 V CB 32.412 64.103 30.817 -REMARK 19 V N 120.521 64.103 30.817 -REMARK 55 V HN 8.127 53.030 30.817 -REMARK 55 V C 175.186 53.030 30.817 -REMARK 55 V CA 63.226 53.030 30.817 -REMARK 55 V CB 32.457 53.030 30.817 -REMARK 55 V N 120.990 53.030 30.817 -REMARK 56 D HN 8.234 63.197 30.817 -REMARK 56 D C 176.034 63.197 30.817 -REMARK 56 D CA 53.086 63.197 30.817 -REMARK 56 D CB 41.260 63.197 30.817 -REMARK 56 D N 120.704 63.197 30.817 -REMARK 57 Y HN 8.224 68.500 30.817 -REMARK 57 Y C 176.543 68.500 30.817 -REMARK 57 Y CA 59.013 68.500 30.817 -REMARK 57 Y CB 38.224 68.500 30.817 -REMARK 57 Y N 122.717 68.500 30.817 -REMARK 58 S HN 8.118 72.617 30.817 -REMARK 58 S C 174.427 72.617 30.817 -REMARK 58 S CA 58.893 72.617 30.817 -REMARK 58 S CB 63.809 72.617 30.817 -REMARK 58 S N 117.221 72.617 30.817 -REMARK 62 R HN 8.251 66.887 30.817 -REMARK 62 R C 176.510 66.887 30.817 -REMARK 62 R CA 55.970 66.887 30.817 -REMARK 62 R CB 31.032 66.887 30.817 -REMARK 62 R N 121.933 66.887 30.817 -REMARK 63 G HN 8.251 54.723 30.817 -REMARK 63 G C 172.699 54.723 30.817 -REMARK 63 G CA 45.417 54.723 30.817 -REMARK 63 G N 109.671 54.723 30.817 -REMARK 100 D HN 8.715 56.127 30.817 -REMARK 100 D C 174.884 56.127 30.817 -REMARK 100 D CA 54.940 56.127 30.817 -REMARK 100 D CB 39.870 56.127 30.817 -REMARK 100 D N 122.520 56.127 30.817 -REMARK 101 E HN 8.283 60.410 30.817 -REMARK 101 E C 173.699 60.410 30.817 -REMARK 101 E CA 53.289 60.410 30.817 -REMARK 101 E CB 30.751 60.410 30.817 -REMARK 101 E N 119.577 60.410 30.817 -REMARK 102 P C 178.188 61.667 30.817 -REMARK 102 P CA 63.876 61.667 30.817 -REMARK 102 P CB 31.600 61.667 30.817 -REMARK 103 G HN 8.638 60.483 30.817 -REMARK 103 G C 174.008 60.483 30.817 -REMARK 103 G CA 45.407 60.483 30.817 -REMARK 103 G N 111.520 60.483 30.817 -REMARK 104 K HN 7.800 53.837 30.817 -REMARK 104 K C 175.292 53.837 30.817 -REMARK 104 K CA 55.477 53.837 30.817 -REMARK 104 K CB 34.442 53.837 30.817 -REMARK 104 K N 120.596 53.837 30.817 -REMARK 180 D HN 8.429 50.563 30.817 -REMARK 180 D C 176.362 50.563 30.817 -REMARK 180 D CA 53.770 50.563 30.817 -REMARK 180 D CB 41.267 50.563 30.817 -REMARK 180 D N 121.202 50.563 30.817 -REMARK 181 D HN 8.179 61.113 30.817 -REMARK 181 D C 176.698 61.113 30.817 -REMARK 181 D CA 54.909 61.113 30.817 -REMARK 181 D CB 40.727 61.113 30.817 -REMARK 181 D N 123.039 61.113 30.817 -REMARK 182 S HN 8.625 63.800 30.817 -REMARK 182 S C 174.206 63.800 30.817 -REMARK 182 S CA 58.993 63.800 30.817 -REMARK 182 S CB 63.795 63.800 30.817 -REMARK 182 S N 115.500 63.800 30.817 -REMARK 183 R HN 7.803 59.883 30.817 -REMARK 183 R C 175.233 59.883 30.817 -REMARK 183 R CA 55.656 59.883 30.817 -REMARK 183 R CB 32.287 59.883 30.817 -REMARK 183 R N 122.835 59.883 30.817 -REMARK 184 N HN 8.305 51.800 30.817 -REMARK 184 N C 175.179 51.800 30.817 -REMARK 184 N CA 52.290 51.800 30.817 -REMARK 184 N CB 39.625 51.800 30.817 -REMARK 184 N N 117.691 51.800 30.817 -REMARK 267 D HN 8.537 64.340 30.817 -REMARK 267 D C 176.444 64.340 30.817 -REMARK 267 D CA 54.271 64.340 30.817 -REMARK 267 D CB 42.319 64.340 30.817 -REMARK 267 D N 123.354 64.340 30.817 -REMARK 268 K HN 8.285 61.767 30.817 -REMARK 268 K C 176.495 61.767 30.817 -REMARK 268 K CA 56.023 61.767 30.817 -REMARK 268 K N 114.990 61.767 30.817 - -DATA SEQUENCE EERNDWHFNI GAMYEIENVE GYGEDMDGLA EPSVYFNAAN GPWRIALAYY -DATA SEQUENCE QEGPVDYSAG KRGTWFDRPE LEVHYQFLEN DDFSFGLTGG FRNYGYHYVD -DATA SEQUENCE EPGKDTANMQ RWKIAPDWDV KLTDDLRFNG WLSMYKFAND LNTTGYADTR -DATA SEQUENCE VETETGLQYT FNETVALRVN YYLERGFNMD DSRNNGEFST QEIRAYLPLT -DATA SEQUENCE LGNHSVTPYT RIGLDRWSNW DWQDDIEREG HDFNRVGLFY GYDFQNGLSV -DATA SEQUENCE SLEYAFEWQD HDEGDSDKFH YAGVGVNYSF - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 E C 176.037 - 1 E CA 56.417 - 1 E CB 30.316 - 2 E HN 8.541 - 2 E C 176.362 - 2 E CA 56.520 - 2 E CB 30.322 - 2 E N 123.232 - 3 R HN 8.346 - 3 R C 175.912 - 3 R CA 55.729 - 3 R CB 31.302 - 3 R N 122.520 - 7 H HN 8.510 - 7 H C 173.801 - 7 H CA 54.304 - 7 H CB 31.154 - 7 H N 118.407 - 8 F HN 9.186 - 8 F C 175.538 - 8 F CA 56.471 - 8 F CB 42.668 - 8 F N 124.193 - 9 N HN 8.504 - 9 N C 173.637 - 9 N CA 53.602 - 9 N CB 43.225 - 9 N N 117.208 - 10 I HN 9.274 - 10 I C 172.590 - 10 I CA 58.961 - 10 I CB 43.423 - 10 I N 120.106 - 11 G HN 7.779 - 11 G C 170.228 - 11 G CA 45.522 - 11 G N 112.092 - 12 A HN 8.425 - 12 A C 175.666 - 12 A CA 50.474 - 12 A CB 23.587 - 12 A N 117.385 - 13 M HN 9.289 - 13 M C 173.455 - 13 M CA 54.536 - 13 M CB 37.477 - 13 M N 120.293 - 14 Y HN 9.191 - 14 Y C 174.104 - 14 Y CA 58.309 - 14 Y CB 41.947 - 14 Y N 123.518 - 15 E HN 7.366 - 15 E C 173.910 - 15 E CA 53.896 - 15 E CB 33.250 - 15 E N 126.170 - 17 E C 177.588 - 17 E CA 54.119 - 20 E HN 8.368 - 20 E C 177.006 - 20 E CA 56.777 - 20 E CB 30.224 - 20 E N 124.002 - 21 G HN 8.213 - 21 G C 174.120 - 21 G CA 44.591 - 21 G N 109.855 - 22 Y HN 7.994 - 22 Y C 176.431 - 22 Y CA 57.840 - 22 Y CB 38.656 - 22 Y N 120.406 - 23 G HN 8.253 - 23 G C 174.203 - 23 G CA 44.698 - 23 G N 111.001 - 24 E HN 8.129 - 24 E C 176.343 - 24 E CA 56.484 - 24 E CB 30.290 - 24 E N 120.779 - 25 D HN 8.356 - 25 D C 176.467 - 25 D CA 54.221 - 25 D CB 40.733 - 25 D N 120.889 - 27 D C 177.850 - 27 D CA 55.692 - 27 D CB 38.300 - 28 G HN 8.104 - 28 G C 173.209 - 28 G CA 44.766 - 28 G N 107.771 - 29 L HN 8.778 - 29 L C 175.158 - 29 L CA 53.734 - 29 L CB 45.307 - 29 L N 122.871 - 30 A HN 8.828 - 30 A C 178.259 - 30 A CA 51.149 - 30 A CB 23.539 - 30 A N 124.880 - 31 E HN 8.719 - 31 E C 174.089 - 31 E CA 52.174 - 31 E CB 28.897 - 31 E N 121.376 - 32 P C 175.467 - 32 P CA 61.781 - 32 P CB 33.372 - 33 S HN 9.235 - 33 S C 173.119 - 33 S CA 57.892 - 33 S CB 66.647 - 33 S N 111.970 - 34 V HN 8.685 - 34 V C 174.071 - 34 V CA 59.613 - 34 V CB 36.492 - 34 V N 114.007 - 35 Y HN 8.420 - 35 Y C 172.370 - 35 Y CA 56.815 - 35 Y CB 41.335 - 35 Y N 119.333 - 36 F HN 9.126 - 36 F C 174.357 - 36 F CA 55.645 - 36 F CB 44.100 - 36 F N 119.141 - 37 N HN 9.239 - 37 N C 172.051 - 37 N CA 52.180 - 37 N CB 42.220 - 37 N N 122.459 - 38 A HN 8.976 - 38 A C 175.076 - 38 A CA 50.558 - 38 A CB 24.707 - 38 A N 121.011 - 39 A HN 8.806 - 39 A C 175.961 - 39 A CA 50.672 - 39 A CB 23.408 - 39 A N 123.976 - 40 N HN 8.026 - 40 N C 175.127 - 40 N CA 52.747 - 40 N CB 39.246 - 40 N N 118.938 - 41 G HN 8.800 - 41 G C 173.820 - 41 G CA 44.258 - 41 G N 117.792 - 42 P C 176.039 - 42 P CA 63.113 - 42 P CB 32.074 - 43 W HN 7.887 - 43 W C 176.927 - 43 W CA 56.837 - 43 W CB 32.886 - 43 W N 123.158 - 44 R HN 9.098 - 44 R C 174.735 - 44 R CA 55.962 - 44 R CB 34.657 - 44 R N 122.197 - 45 I HN 9.573 - 45 I C 173.310 - 45 I CA 60.151 - 45 I CB 42.015 - 45 I N 127.004 - 46 A HN 9.464 - 46 A C 175.221 - 46 A CA 51.090 - 46 A CB 23.551 - 46 A N 129.543 - 47 L HN 9.435 - 47 L C 176.091 - 47 L CA 53.483 - 47 L CB 46.940 - 47 L N 123.528 - 48 A HN 9.022 - 48 A C 175.236 - 48 A CA 51.689 - 48 A CB 23.953 - 48 A N 123.306 - 49 Y HN 9.013 - 49 Y C 171.772 - 49 Y CA 58.610 - 49 Y CB 42.000 - 49 Y N 118.858 - 50 Y HN 6.092 - 50 Y C 173.082 - 50 Y CA 54.935 - 50 Y CB 42.613 - 50 Y N 129.893 - 51 Q HN 7.441 - 51 Q C 171.516 - 51 Q CA 53.872 - 51 Q CB 33.470 - 51 Q N 124.160 - 52 E C 175.042 - 52 E CA 54.732 - 53 G HN 7.748 - 53 G C 169.532 - 53 G CA 44.136 - 53 G N 111.179 - 54 P C 177.652 - 54 P CA 62.745 - 54 P CB 32.801 - 59 A HN 8.077 - 59 A C 178.391 - 59 A CA 52.994 - 59 A CB 19.006 - 59 A N 124.319 - 60 G HN 8.217 - 60 G C 174.460 - 60 G CA 44.834 - 60 G N 108.109 - 61 K HN 7.860 - 61 K C 176.155 - 61 K CA 55.937 - 61 K CB 33.342 - 61 K N 121.290 - 64 T HN 8.092 - 64 T C 173.085 - 64 T CA 63.052 - 64 T CB 70.999 - 64 T N 118.333 - 66 F C 173.581 - 66 F CA 55.491 - 66 F CB 39.747 - 67 D HN 8.847 - 67 D C 176.774 - 67 D CA 51.590 - 67 D CB 43.178 - 67 D N 119.102 - 68 R HN 8.204 - 68 R C 173.817 - 68 R CA 53.240 - 68 R CB 35.437 - 68 R N 119.250 - 69 P C 175.669 - 69 P CA 62.891 - 69 P CB 33.633 - 70 E HN 8.876 - 70 E C 172.929 - 70 E CA 54.947 - 70 E CB 35.631 - 70 E N 120.051 - 71 L HN 8.805 - 71 L C 175.494 - 71 L CA 53.715 - 71 L CB 47.437 - 71 L N 125.290 - 72 E HN 9.576 - 72 E C 175.117 - 72 E CA 55.255 - 72 E CB 34.853 - 72 E N 122.536 - 73 V HN 9.300 - 73 V C 173.340 - 73 V CA 60.523 - 73 V CB 35.717 - 73 V N 120.569 - 74 H HN 9.709 - 74 H C 172.318 - 74 H CA 53.973 - 74 H CB 31.916 - 74 H N 125.625 - 75 Y HN 8.274 - 75 Y C 173.215 - 75 Y CA 55.689 - 75 Y CB 42.537 - 75 Y N 126.075 - 76 Q HN 7.854 - 76 Q C 173.282 - 76 Q CA 53.646 - 76 Q CB 28.422 - 76 Q N 130.049 - 77 F HN 8.039 - 77 F C 175.969 - 77 F CA 61.119 - 77 F CB 40.738 - 77 F N 126.473 - 78 L HN 7.931 - 78 L C 176.193 - 78 L CA 53.928 - 78 L CB 46.832 - 78 L N 115.925 - 79 E HN 9.053 - 79 E C 173.442 - 79 E CA 55.944 - 79 E CB 31.121 - 79 E N 128.001 - 80 N HN 8.131 - 80 N C 174.504 - 80 N CA 52.252 - 80 N CB 39.844 - 80 N N 124.009 - 81 D HN 8.492 - 81 D C 176.921 - 81 D CA 57.078 - 81 D CB 41.152 - 81 D N 119.400 - 82 D HN 8.322 - 82 D C 176.453 - 82 D CA 55.772 - 82 D CB 41.834 - 82 D N 115.654 - 83 F HN 7.793 - 83 F C 173.246 - 83 F CA 56.583 - 83 F CB 41.755 - 83 F N 119.753 - 84 S HN 8.794 - 84 S C 172.638 - 84 S CA 56.677 - 84 S CB 65.898 - 84 S N 119.471 - 85 F HN 8.325 - 85 F C 174.006 - 85 F CA 57.180 - 85 F CB 43.875 - 85 F N 121.823 - 86 G HN 8.834 - 86 G C 170.315 - 86 G CA 44.361 - 86 G N 117.070 - 87 L HN 7.900 - 87 L C 174.108 - 87 L CA 54.212 - 87 L CB 48.952 - 87 L N 117.873 - 88 T HN 8.444 - 88 T C 174.549 - 88 T CA 61.567 - 88 T CB 71.003 - 88 T N 122.453 - 89 G HN 9.481 - 89 G C 172.536 - 89 G CA 43.335 - 89 G N 114.302 - 90 G HN 9.324 - 90 G C 170.292 - 90 G CA 45.403 - 90 G N 109.817 - 91 F HN 9.043 - 91 F C 172.741 - 91 F CA 56.533 - 91 F CB 43.780 - 91 F N 120.984 - 92 R HN 7.647 - 92 R C 174.209 - 92 R CA 53.657 - 92 R CB 37.214 - 92 R N 125.111 - 93 N HN 7.626 - 93 N C 172.010 - 93 N CA 52.442 - 93 N CB 43.845 - 93 N N 119.261 - 94 Y HN 9.435 - 94 Y C 174.708 - 94 Y CA 56.135 - 94 Y CB 38.624 - 94 Y N 123.999 - 95 G HN 9.016 - 95 G C 173.818 - 95 G CA 44.836 - 95 G N 112.949 - 96 Y HN 8.512 - 96 Y C 176.613 - 96 Y CA 58.308 - 96 Y CB 41.348 - 96 Y N 123.619 - 97 H HN 8.529 - 97 H C 172.887 - 97 H CA 53.913 - 97 H CB 28.333 - 97 H N 120.936 - 98 Y HN 8.405 - 98 Y C 177.147 - 98 Y CA 57.556 - 98 Y CB 39.062 - 98 Y N 122.096 - 99 V HN 8.582 - 99 V C 175.246 - 99 V CA 62.598 - 99 V CB 34.016 - 99 V N 124.220 - 105 D HN 8.827 - 105 D C 175.205 - 105 D CA 55.272 - 105 D CB 41.820 - 105 D N 121.303 - 106 T HN 8.241 - 106 T C 174.099 - 106 T CA 60.056 - 106 T CB 72.620 - 106 T N 112.839 - 107 A HN 7.887 - 107 A C 175.948 - 107 A CA 51.682 - 107 A CB 22.796 - 107 A N 122.196 - 108 N HN 9.907 - 108 N C 172.236 - 108 N CA 53.395 - 108 N CB 42.268 - 108 N N 122.016 - 109 M HN 8.595 - 109 M C 175.150 - 109 M CA 53.392 - 109 M CB 36.816 - 109 M N 126.216 - 110 Q HN 9.476 - 110 Q C 175.016 - 110 Q CA 55.742 - 110 Q CB 31.064 - 110 Q N 125.105 - 111 R HN 8.434 - 111 R C 174.993 - 111 R CA 54.316 - 111 R CB 36.705 - 111 R N 119.284 - 112 W HN 9.529 - 112 W C 175.149 - 112 W CA 55.359 - 112 W CB 31.690 - 112 W N 133.159 - 113 K HN 8.945 - 113 K C 175.048 - 113 K CA 54.864 - 113 K CB 39.772 - 113 K N 124.619 - 114 I HN 8.574 - 114 I C 175.197 - 114 I CA 59.952 - 114 I CB 42.027 - 114 I N 124.415 - 115 A HN 9.076 - 115 A C 176.516 - 115 A CA 49.940 - 115 A CB 24.095 - 115 A N 126.543 - 116 P C 173.875 - 116 P CA 62.366 - 116 P CB 34.423 - 117 D HN 8.793 - 117 D C 173.828 - 117 D CA 53.444 - 117 D CB 44.429 - 117 D N 117.733 - 118 W HN 8.192 - 118 W C 175.221 - 118 W CA 56.742 - 118 W CB 32.919 - 118 W N 115.691 - 119 D HN 8.300 - 119 D C 175.192 - 119 D CA 54.891 - 119 D CB 43.668 - 119 D N 120.044 - 120 V HN 9.698 - 120 V C 174.822 - 120 V CA 60.844 - 120 V CB 36.278 - 120 V N 127.125 - 121 K HN 8.534 - 121 K C 175.553 - 121 K CA 58.069 - 121 K CB 34.208 - 121 K N 129.328 - 122 L HN 8.659 - 122 L C 176.913 - 122 L CA 56.357 - 122 L CB 42.928 - 122 L N 126.528 - 123 T HN 8.520 - 123 T C 174.169 - 123 T CA 58.976 - 123 T CB 72.010 - 123 T N 109.473 - 124 D HN 8.551 - 124 D C 176.334 - 124 D CA 57.544 - 124 D CB 40.429 - 124 D N 117.489 - 125 D HN 7.867 - 125 D C 173.721 - 125 D CA 53.527 - 125 D CB 43.238 - 125 D N 114.120 - 126 L HN 7.480 - 126 L C 174.995 - 126 L CA 53.931 - 126 L CB 46.500 - 126 L N 122.456 - 127 R HN 9.081 - 127 R C 174.099 - 127 R CA 54.717 - 127 R CB 34.805 - 127 R N 124.728 - 128 F HN 9.313 - 128 F C 173.443 - 128 F CA 54.331 - 128 F CB 42.025 - 128 F N 122.815 - 129 N HN 8.934 - 129 N C 174.001 - 129 N CA 50.587 - 129 N CB 41.872 - 129 N N 124.604 - 130 G HN 7.136 - 130 G C 168.953 - 130 G CA 44.716 - 130 G N 105.907 - 131 W HN 6.882 - 131 W C 174.676 - 131 W CA 54.438 - 131 W CB 31.446 - 131 W N 114.017 - 132 L HN 8.605 - 132 L C 173.440 - 132 L CA 54.671 - 132 L CB 45.979 - 132 L N 125.269 - 133 S HN 10.170 - 133 S C 172.864 - 133 S CA 56.420 - 133 S CB 66.768 - 133 S N 119.520 - 134 M HN 8.680 - 134 M C 173.836 - 134 M CA 54.206 - 134 M CB 35.193 - 134 M N 124.485 - 135 Y HN 9.210 - 135 Y C 175.686 - 135 Y CA 53.992 - 135 Y CB 41.826 - 135 Y N 119.963 - 136 K HN 8.611 - 136 K C 175.599 - 136 K CA 52.820 - 136 K CB 35.673 - 136 K N 120.169 - 137 F HN 9.029 - 137 F C 175.254 - 137 F CA 56.354 - 137 F CB 41.519 - 137 F N 125.596 - 138 A HN 9.023 - 138 A C 175.418 - 138 A CA 51.783 - 138 A CB 23.776 - 138 A N 123.784 - 139 N HN 8.491 - 139 N C 172.342 - 139 N CA 56.583 - 139 N CB 38.718 - 139 N N 113.152 - 140 D HN 8.209 - 140 D C 177.369 - 140 D CA 55.572 - 140 D CB 38.776 - 140 D N 114.228 - 141 L HN 8.102 - 141 L C 174.473 - 141 L CA 57.140 - 141 L CB 40.273 - 141 L N 117.098 - 142 N HN 8.708 - 142 N C 176.672 - 142 N CA 54.837 - 142 N CB 37.236 - 142 N N 116.431 - 143 T HN 7.447 - 143 T C 175.183 - 143 T CA 64.768 - 143 T CB 69.017 - 143 T N 116.704 - 144 T HN 8.212 - 144 T C 176.803 - 144 T CA 62.336 - 144 T CB 69.619 - 144 T N 110.738 - 145 G HN 8.052 - 145 G C 173.770 - 145 G CA 45.103 - 145 G N 109.676 - 146 Y HN 6.935 - 146 Y C 175.588 - 146 Y CA 57.787 - 146 Y CB 38.640 - 146 Y N 120.866 - 147 A HN 8.113 - 147 A C 178.751 - 147 A CA 50.836 - 147 A CB 18.069 - 147 A N 123.758 - 148 D HN 8.153 - 148 D C 176.695 - 148 D CA 56.175 - 148 D CB 41.258 - 148 D N 116.155 - 149 T HN 8.306 - 149 T C 172.485 - 149 T CA 61.938 - 149 T CB 71.058 - 149 T N 118.766 - 150 R HN 8.762 - 150 R C 173.485 - 150 R CA 54.602 - 150 R CB 36.522 - 150 R N 125.235 - 151 V HN 8.947 - 151 V C 173.363 - 151 V CA 59.624 - 151 V CB 36.031 - 151 V N 123.055 - 152 E HN 9.044 - 152 E C 173.440 - 152 E CA 53.782 - 152 E CB 36.559 - 152 E N 128.326 - 153 T HN 8.914 - 153 T C 169.253 - 153 T CA 59.485 - 153 T CB 69.830 - 153 T N 122.614 - 154 E HN 5.415 - 154 E C 175.735 - 154 E CA 55.674 - 154 E CB 31.155 - 154 E N 124.843 - 155 T HN 8.879 - 155 T C 171.602 - 155 T CA 59.496 - 155 T CB 70.365 - 155 T N 122.736 - 156 G HN 8.621 - 156 G C 171.795 - 156 G CA 46.724 - 156 G N 114.635 - 157 L HN 8.470 - 157 L C 175.661 - 157 L CA 52.507 - 157 L CB 46.757 - 157 L N 119.232 - 158 Q HN 8.955 - 158 Q C 174.515 - 158 Q CA 53.747 - 158 Q CB 32.681 - 158 Q N 120.677 - 159 Y HN 9.750 - 159 Y C 174.555 - 159 Y CA 55.806 - 159 Y CB 42.058 - 159 Y N 131.693 - 160 T HN 8.254 - 160 T C 173.365 - 160 T CA 62.268 - 160 T CB 69.662 - 160 T N 125.323 - 161 F HN 8.215 - 161 F C 175.961 - 161 F CA 60.568 - 161 F CB 39.672 - 161 F N 126.304 - 162 N HN 8.297 - 162 N C 174.056 - 162 N CA 52.027 - 162 N CB 37.271 - 162 N N 112.596 - 163 E HN 8.926 - 163 E C 176.247 - 163 E CA 58.789 - 163 E CB 29.135 - 163 E N 115.265 - 164 T HN 8.483 - 164 T C 173.648 - 164 T CA 63.652 - 164 T CB 70.330 - 164 T N 115.379 - 165 V HN 7.750 - 165 V C 172.600 - 165 V CA 61.477 - 165 V CB 35.403 - 165 V N 119.306 - 166 A HN 8.097 - 166 A C 172.938 - 166 A CA 50.356 - 166 A CB 23.328 - 166 A N 129.808 - 167 L HN 8.875 - 167 L C 175.259 - 167 L CA 53.727 - 167 L CB 48.021 - 167 L N 117.193 - 168 R HN 9.298 - 168 R C 175.487 - 168 R CA 54.294 - 168 R CB 34.370 - 168 R N 125.347 - 169 V HN 8.825 - 169 V C 172.700 - 169 V CA 62.529 - 169 V CB 34.400 - 169 V N 123.506 - 170 N HN 9.500 - 170 N C 174.487 - 170 N CA 50.606 - 170 N CB 42.293 - 170 N N 122.496 - 171 Y HN 9.573 - 171 Y C 172.895 - 171 Y CA 56.626 - 171 Y CB 41.356 - 171 Y N 122.947 - 172 Y HN 8.365 - 172 Y C 172.119 - 172 Y CA 55.296 - 172 Y CB 43.006 - 172 Y N 128.363 - 173 L HN 7.565 - 173 L C 173.922 - 173 L CA 52.521 - 173 L CB 46.119 - 173 L N 127.418 - 174 E HN 8.669 - 174 E C 174.431 - 174 E CA 55.366 - 174 E CB 33.136 - 174 E N 124.712 - 175 R HN 9.006 - 175 R C 174.241 - 175 R CA 54.396 - 175 R CB 34.614 - 175 R N 127.179 - 176 G HN 7.453 - 176 G C 172.490 - 176 G CA 43.620 - 176 G N 114.243 - 177 F HN 8.804 - 177 F C 170.992 - 177 F CA 55.691 - 177 F CB 39.893 - 177 F N 122.421 - 178 N HN 8.879 - 178 N C 176.356 - 178 N CA 52.184 - 178 N CB 41.795 - 178 N N 118.246 - 179 M HN 11.217 - 179 M C 177.401 - 179 M CA 56.283 - 179 M CB 30.677 - 179 M N 125.751 - 185 N HN 7.544 - 185 N C 175.857 - 185 N CA 53.788 - 185 N CB 39.360 - 185 N N 117.385 - 186 G HN 8.359 - 186 G C 174.833 - 186 G CA 45.667 - 186 G N 107.097 - 187 E HN 8.021 - 187 E C 175.376 - 187 E CA 57.004 - 187 E CB 29.739 - 187 E N 120.537 - 188 F C 173.343 - 188 F CA 56.684 - 188 F CB 40.123 - 189 S HN 8.441 - 189 S C 173.416 - 189 S CA 57.376 - 189 S CB 64.739 - 189 S N 115.113 - 190 T HN 9.454 - 190 T C 172.904 - 190 T CA 61.656 - 190 T CB 72.175 - 190 T N 125.975 - 191 Q HN 8.687 - 191 Q C 176.113 - 191 Q CA 54.591 - 191 Q CB 34.520 - 191 Q N 124.094 - 192 E HN 9.706 - 192 E C 175.239 - 192 E CA 54.340 - 192 E CB 35.594 - 192 E N 122.725 - 193 I HN 8.754 - 193 I C 175.032 - 193 I CA 59.345 - 193 I CB 39.912 - 193 I N 118.005 - 194 R HN 9.364 - 194 R C 173.465 - 194 R CA 54.638 - 194 R CB 33.794 - 194 R N 127.063 - 195 A HN 8.386 - 195 A C 175.148 - 195 A CA 49.530 - 195 A CB 22.074 - 195 A N 124.854 - 196 Y HN 9.400 - 196 Y C 174.336 - 196 Y CA 55.548 - 196 Y CB 42.279 - 196 Y N 117.963 - 197 L HN 8.324 - 197 L C 170.929 - 197 L CA 51.234 - 197 L CB 45.237 - 197 L N 124.687 - 198 P C 177.416 - 198 P CA 63.830 - 198 P CB 32.103 - 199 L HN 9.388 - 199 L C 178.532 - 199 L CA 53.218 - 199 L CB 44.145 - 199 L N 128.558 - 200 T HN 9.260 - 200 T C 173.807 - 200 T CA 61.229 - 200 T CB 70.305 - 200 T N 121.282 - 201 L HN 8.458 - 201 L C 176.187 - 201 L CA 52.407 - 201 L CB 43.663 - 201 L N 128.669 - 202 G HN 8.584 - 202 G C 175.298 - 202 G CA 46.376 - 202 G N 113.275 - 203 N HN 9.101 - 203 N C 174.044 - 203 N CA 54.003 - 203 N CB 38.523 - 203 N N 126.862 - 204 H HN 8.212 - 204 H C 175.622 - 204 H CA 55.316 - 204 H CB 33.071 - 204 H N 120.992 - 205 S HN 9.219 - 205 S C 173.064 - 205 S CA 56.988 - 205 S CB 64.581 - 205 S N 120.129 - 206 V HN 8.822 - 206 V C 174.704 - 206 V CA 60.964 - 206 V CB 35.552 - 206 V N 124.934 - 207 T HN 9.792 - 207 T C 173.679 - 207 T CA 58.718 - 207 T CB 71.010 - 207 T N 122.427 - 208 P C 175.757 - 208 P CA 61.929 - 208 P CB 32.755 - 209 Y HN 8.966 - 209 Y C 172.675 - 209 Y CA 56.355 - 209 Y CB 42.239 - 209 Y N 119.768 - 210 T HN 8.830 - 210 T CA 58.839 - 210 T CB 72.653 - 210 T N 112.081 - 236 V C 176.113 - 237 G HN 8.121 - 237 G C 170.195 - 237 G CA 44.894 - 237 G N 112.064 - 238 L HN 9.088 - 238 L C 174.362 - 238 L CA 54.500 - 238 L CB 46.937 - 238 L N 118.099 - 239 F HN 8.056 - 239 F C 173.823 - 239 F CA 55.681 - 239 F CB 42.042 - 239 F N 123.991 - 240 Y HN 9.439 - 240 Y C 173.106 - 240 Y CA 56.086 - 240 Y CB 42.208 - 240 Y N 129.991 - 241 G HN 8.618 - 241 G C 170.440 - 241 G CA 43.529 - 241 G N 115.101 - 242 Y HN 8.181 - 242 Y C 173.377 - 242 Y CA 57.402 - 242 Y CB 41.671 - 242 Y N 120.161 - 243 D HN 6.684 - 243 D C 175.231 - 243 D CA 51.995 - 243 D CB 42.559 - 243 D N 126.986 - 244 F HN 8.528 - 244 F C 176.750 - 244 F CA 59.976 - 244 F CB 38.742 - 244 F N 121.816 - 245 Q HN 9.442 - 245 Q C 174.811 - 245 Q CA 57.651 - 245 Q CB 25.967 - 245 Q N 113.232 - 246 N HN 7.816 - 246 N C 175.399 - 246 N CA 51.633 - 246 N CB 38.796 - 246 N N 116.637 - 247 G HN 8.700 - 247 G C 175.260 - 247 G CA 44.808 - 247 G N 109.966 - 248 L HN 8.415 - 248 L C 175.592 - 248 L CA 54.398 - 248 L CB 44.937 - 248 L N 125.066 - 249 S HN 9.549 - 249 S C 172.841 - 249 S CA 57.252 - 249 S CB 66.159 - 249 S N 119.260 - 250 V HN 8.876 - 250 V C 174.870 - 250 V CA 59.129 - 250 V CB 36.831 - 250 V N 115.920 - 251 S HN 9.391 - 251 S C 172.519 - 251 S CA 56.448 - 251 S CB 67.417 - 251 S N 120.195 - 252 L HN 9.466 - 252 L C 174.673 - 252 L CA 54.019 - 252 L CB 47.748 - 252 L N 122.098 - 253 E HN 9.123 - 253 E C 174.088 - 253 E CA 54.624 - 253 E CB 33.795 - 253 E N 122.982 - 254 Y HN 8.463 - 254 Y C 173.502 - 254 Y CA 56.382 - 254 Y CB 43.292 - 254 Y N 123.867 - 261 H C 174.613 - 261 H CA 54.366 - 261 H CB 29.941 - 262 D HN 8.655 - 262 D C 176.457 - 262 D CA 55.634 - 262 D CB 40.858 - 262 D N 121.984 - 263 E HN 8.381 - 263 E C 176.598 - 263 E CA 56.388 - 263 E CB 30.342 - 263 E N 118.909 - 264 G HN 8.177 - 264 G C 173.750 - 264 G CA 44.445 - 264 G N 109.238 - 265 D HN 8.181 - 265 D C 176.359 - 265 D CA 53.835 - 265 D CB 41.408 - 265 D N 120.690 - 266 S HN 8.449 - 266 S C 174.615 - 266 S CA 58.106 - 266 S CB 63.995 - 266 S N 116.225 - 272 A C 175.398 - 272 A CA 51.021 - 273 G HN 8.811 - 273 G C 172.105 - 273 G CA 45.293 - 273 G N 106.305 - 274 V HN 8.759 - 274 V C 173.516 - 274 V CA 59.362 - 274 V CB 35.822 - 274 V N 120.400 - 275 G HN 9.093 - 275 G C 171.885 - 275 G CA 44.747 - 275 G N 112.751 - 276 V HN 8.742 - 276 V C 173.130 - 276 V CA 59.993 - 276 V CB 36.033 - 276 V N 116.560 - 277 N HN 8.938 - 277 N C 172.611 - 277 N CA 52.837 - 277 N CB 44.187 - 277 N N 123.740 - 278 Y HN 9.885 - 278 Y C 173.489 - 278 Y CA 56.186 - 278 Y CB 41.608 - 278 Y N 127.682 - 279 S HN 8.439 - 279 S C 173.443 - 279 S CA 55.859 - 279 S CB 65.666 - 279 S N 124.756 - 280 F HN 8.546 - 280 F C 178.318 - 280 F CA 57.750 - 280 F CB 38.668 - 280 F N 127.456 - -S2 -1 0.394247540998 E -2 0.404960587884 E -3 0.435961023679 R -7 0.730830722145 H -8 0.818493059737 F -9 0.868340790429 N -10 0.913788058913 I -11 0.916597718501 G -12 0.911557459226 A -13 0.901375239979 M -14 0.897512751875 Y -15 0.902573122978 E -17 0.87012819993 E -20 0.571227301831 E -21 0.480431349426 G -22 0.413055186637 Y -23 0.458835328643 G -24 0.561530557393 E -25 0.7395029618 D -27 0.842881250178 D -28 0.839881487785 G -29 0.846288176231 L -30 0.84311368307 A -31 0.841981167564 E -32 0.853221131712 P -33 0.871667645515 S -34 0.898073657936 V -35 0.903478305286 Y -36 0.910654358926 F -37 0.910823184677 N -38 0.901468119304 A -39 0.869372392945 A -40 0.806216317583 N -41 0.776796663478 G -42 0.76637025062 P -43 0.812487763723 W -44 0.853794264648 R -45 0.898083723938 I -46 0.908066526831 A -47 0.906368603353 L -48 0.909529877886 A -49 0.920524200678 Y -50 0.929540209448 Y -51 0.917967514356 Q -52 0.871430216207 E -53 0.818362194935 G -54 0.75189081418 P -59 0.324740891611 A -60 0.423301659433 G -61 0.571420742144 K -64 0.807976596994 T -66 0.871083510713 F -67 0.869707719712 D -68 0.861504162948 R -69 0.863160103658 P -70 0.879750102741 E -71 0.894474694344 L -72 0.899283437966 E -73 0.902186117273 V -74 0.901977623394 H -75 0.899689655036 Y -76 0.890822578447 Q -77 0.879176273511 F -78 0.865474601546 L -79 0.859677651076 E -80 0.864374949859 N -81 0.881516768477 D -82 0.888245637169 D -83 0.88527058701 F -84 0.883054424049 S -85 0.893172980869 F -86 0.902830712255 G -87 0.901732656466 L -88 0.888523866616 T -89 0.891420315804 G -90 0.900236945121 G -91 0.914608186896 F -92 0.914168074738 R -93 0.891534600163 N -94 0.854693588699 Y -95 0.793284441647 G -96 0.755321138607 Y -97 0.71746822497 H -98 0.7042813372 Y -99 0.694933572247 V -105 0.837820012534 D -106 0.848196250958 T -107 0.870160260816 A -108 0.881972969197 N -109 0.882172364276 M -110 0.875132997175 Q -111 0.883245581954 R -112 0.889884029313 W -113 0.892947898467 K -114 0.882926569343 I -115 0.878576905231 A -116 0.873053559592 P -117 0.866511016004 D -118 0.869626991355 W -119 0.875417672574 D -120 0.876312305094 V -121 0.84785581597 K -122 0.841027088489 L -123 0.851265177214 T -124 0.883604172469 D -125 0.894970519744 D -126 0.9025214531 L -127 0.906202034665 R -128 0.913555610291 F -129 0.914471882291 N -130 0.916104533132 G -131 0.916964021397 W -132 0.913145106788 L -133 0.909917296972 S -134 0.901261530122 M -135 0.895135472666 Y -136 0.886267554303 K -137 0.883866301247 F -138 0.887953994394 A -139 0.893779907886 N -140 0.888215880594 D -141 0.87423890266 L -142 0.840711942347 N -143 0.782321628363 T -144 0.681095748198 T -145 0.650097073322 G -146 0.682058985362 Y -147 0.781700068856 A -148 0.853785029606 D -149 0.878900356268 T -150 0.906182625266 R -151 0.924301645397 V -152 0.93229231391 E -153 0.929090570429 T -154 0.915457252008 E -155 0.908766100932 T -156 0.898466665822 G -157 0.90246580764 L -158 0.892931214116 Q -159 0.881488904668 Y -160 0.843685470893 T -161 0.827294410094 F -162 0.817565062866 N -163 0.836946020309 E -164 0.860276685256 T -165 0.892337936617 V -166 0.913746208546 A -167 0.91235153924 L -168 0.897591442031 R -169 0.88835985956 V -170 0.894349555129 N -171 0.911052203406 Y -172 0.920683744671 Y -173 0.918727595023 L -174 0.904312181992 E -175 0.901027414734 R -176 0.893238696626 G -177 0.896742980414 F -178 0.88970687273 N -179 0.896492128367 M -185 0.57130078452 N -186 0.589467467258 G -187 0.659713098579 E -188 0.764294395188 F -189 0.820737881667 S -190 0.862348450183 T -191 0.871571554869 Q -192 0.886098386673 E -193 0.887183058381 I -194 0.89708220342 R -195 0.903258103296 A -196 0.898400625667 Y -197 0.884188436558 L -198 0.849916164683 P -199 0.847900450222 L -200 0.841211113443 T -201 0.852152306158 L -202 0.830685098036 G -203 0.824196098987 N -204 0.825321040302 H -205 0.845973050573 S -206 0.862884575265 V -207 0.878911383679 T -208 0.893435892213 P -209 0.912845987518 Y -210 0.926697355212 T -236 0.827184788752 V -237 0.869342278931 G -238 0.895897952181 L -239 0.90838353738 F -240 0.913042665764 Y -241 0.906349814043 G -242 0.88701627149 Y -243 0.87551143935 D -244 0.857901834807 F -245 0.845600771498 Q -246 0.816518510128 N -247 0.814424910344 G -248 0.836819904355 L -249 0.878527665468 S -250 0.90961818551 V -251 0.9136733152 S -252 0.911407317715 L -253 0.90042763899 E -254 0.895385272697 Y -261 0.714445098962 H -262 0.741374809256 D -263 0.705948328933 E -264 0.691837042812 G -265 0.650301281145 D -266 0.559060310784 S -272 0.907057202161 A -273 0.902354066306 G -274 0.909351081269 V -275 0.904588606577 G -276 0.910679653674 V -277 0.90335747665 N -278 0.899996721736 Y -279 0.875441311343 S -280 0.864959223541 F - -pH -6.30 diff --git a/train_model/shifts/15444.tab b/train_model/shifts/15444.tab deleted file mode 100644 index dd443a0..0000000 --- a/train_model/shifts/15444.tab +++ /dev/null @@ -1,814 +0,0 @@ -REMARK 18 R HN 8.807 35.343 14.531 -REMARK 18 R C 174.928 35.343 14.531 -REMARK 18 R CA 53.710 35.343 14.531 -REMARK 18 R CB 30.569 35.343 14.531 -REMARK 18 R N 124.624 35.343 14.531 -REMARK 19 P C 177.082 28.043 14.531 -REMARK 19 P CA 63.007 28.043 14.531 -REMARK 19 P CB 32.015 28.043 14.531 -REMARK 50 N HN 8.295 24.777 14.531 -REMARK 50 N HA 4.806 24.777 14.531 -REMARK 50 N C 174.096 24.777 14.531 -REMARK 50 N CA 52.485 24.777 14.531 -REMARK 50 N CB 38.393 24.777 14.531 -REMARK 50 N N 115.488 24.777 14.531 -REMARK 98 S HN 8.066 25.933 14.531 -REMARK 98 S HA 4.333 25.933 14.531 -REMARK 98 S C 175.658 25.933 14.531 -REMARK 98 S CA 61.170 25.933 14.531 -REMARK 98 S CB 62.935 25.933 14.531 -REMARK 98 S N 115.506 25.933 14.531 -REMARK 99 Q HN 7.331 33.977 14.531 -REMARK 99 Q HA 4.269 33.977 14.531 -REMARK 99 Q C 176.816 33.977 14.531 -REMARK 99 Q CA 56.783 33.977 14.531 -REMARK 99 Q CB 28.937 33.977 14.531 -REMARK 99 Q N 119.430 33.977 14.531 -REMARK 100 Q HN 7.644 37.923 14.531 -REMARK 100 Q HA 4.106 37.923 14.531 -REMARK 100 Q C 176.579 37.923 14.531 -REMARK 100 Q CA 55.997 37.923 14.531 -REMARK 100 Q CB 28.533 37.923 14.531 -REMARK 100 Q N 118.275 37.923 14.531 - -DATA SEQUENCE PVNQKSKRSE LSQRRIRRPF SVAEVEALVE AVEHLGTGRW RDVKMRAFDN -DATA SEQUENCE ADHRTYVDLK DKWKTLVHTA SIAPQQRRGE PVPQDLLDRV LAAHAYWSQQ -DATA SEQUENCE QGKQHVEPLK ILDAKAQKVG A - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 P C 177.122 - 1 P CA 63.308 - 1 P CB 31.891 - 2 V HN 8.172 - 2 V C 176.029 - 2 V CA 62.814 - 2 V CB 32.261 - 2 V N 119.545 - 3 N HN 8.305 - 3 N C 173.955 - 3 N CA 53.276 - 3 N CB 38.940 - 3 N N 121.117 - 4 Q HN 7.871 - 4 Q C 180.316 - 4 Q CA 57.419 - 4 Q CB 30.374 - 4 Q N 125.520 - 5 K C 176.771 - 6 S HN 8.191 - 6 S C 173.459 - 6 S CA 58.332 - 6 S CB 63.796 - 6 S N 116.755 - 7 K HN 7.947 - 7 K C 180.438 - 7 K CA 57.391 - 7 K CB 30.396 - 7 K N 127.004 - 8 R HN 8.330 - 8 R C 176.440 - 8 R CA 56.278 - 8 R CB 32.757 - 8 R N 122.465 - 9 S HN 8.366 - 9 S CA 58.804 - 9 S C 176.483 - 9 S CB 63.588 - 9 S N 117.295 - 10 E HN 8.474 - 10 E C 176.867 - 10 E CA 56.993 - 10 E CB 29.930 - 10 E N 123.182 - 11 L HN 8.141 - 11 L C 177.816 - 11 L CA 55.729 - 11 L CB 42.075 - 11 L N 122.070 - 12 S HN 8.134 - 12 S C 177.782 - 12 S CA 58.968 - 12 S CB 63.489 - 12 S N 115.757 - 13 Q C 174.453 - 14 R HN 8.292 - 14 R C 176.549 - 14 R N 123.386 - 15 R C 175.941 - 15 R CA 56.034 - 15 R CB 30.726 - 16 I HN 8.233 - 16 I C 176.049 - 16 I CA 60.858 - 16 I CB 38.241 - 16 I N 123.686 - 17 R HN 8.475 - 17 R C 175.844 - 17 R CA 55.544 - 17 R CB 30.673 - 17 R N 126.779 - 20 F HN 9.248 - 20 F HA 4.718 - 20 F C 177.208 - 20 F CA 57.532 - 20 F CB 39.678 - 20 F N 124.679 - 21 S HN 9.389 - 21 S HA 4.727 - 21 S C 175.437 - 21 S CA 56.576 - 21 S CB 65.349 - 21 S N 121.633 - 22 V HN 8.904 - 22 V HA 3.729 - 22 V C 177.778 - 22 V CA 67.503 - 22 V CB 31.269 - 22 V N 122.036 - 23 A HN 8.225 - 23 A HA 4.325 - 23 A C 181.576 - 23 A CA 55.113 - 23 A CB 18.067 - 23 A N 121.856 - 24 E HN 7.975 - 24 E HA 4.246 - 24 E C 179.104 - 24 E CA 59.806 - 24 E CB 32.549 - 24 E CG 39.050 - 24 E N 119.219 - 25 V HN 8.531 - 25 V HA 3.692 - 25 V C 177.613 - 25 V CA 68.205 - 25 V CB 30.872 - 25 V N 120.818 - 26 E HN 8.774 - 26 E HA 3.819 - 26 E C 177.677 - 26 E CA 60.629 - 26 E CB 28.976 - 26 E CG 36.639 - 26 E N 119.966 - 27 A HN 7.944 - 27 A HA 4.220 - 27 A C 180.718 - 27 A CA 54.858 - 27 A CB 18.061 - 27 A N 120.560 - 28 L HN 8.513 - 28 L HA 4.278 - 28 L C 176.933 - 28 L CA 58.824 - 28 L CB 42.628 - 28 L CG 27.675 - 28 L N 120.511 - 29 V HN 8.843 - 29 V HA 3.748 - 29 V C 176.959 - 29 V CA 67.545 - 29 V CB 31.736 - 29 V N 118.748 - 30 E HN 8.580 - 30 E HA 4.379 - 30 E C 179.175 - 30 E CA 59.672 - 30 E CB 28.868 - 30 E CG 36.443 - 30 E N 120.019 - 31 A HN 7.825 - 31 A HA 3.993 - 31 A C 179.261 - 31 A CA 55.444 - 31 A CB 20.010 - 31 A N 119.581 - 32 V HN 8.366 - 32 V HA 3.163 - 32 V C 179.408 - 32 V CA 65.457 - 32 V CB 31.127 - 32 V N 120.727 - 33 E HN 9.119 - 33 E HA 3.897 - 33 E C 178.743 - 33 E CA 60.784 - 33 E CB 29.311 - 33 E CG 37.601 - 33 E N 120.652 - 34 H HN 7.465 - 34 H HA 4.495 - 34 H C 176.330 - 34 H CA 59.624 - 34 H CB 30.871 - 34 H N 113.270 - 35 L HN 8.499 - 35 L HA 4.059 - 35 L C 176.960 - 35 L CA 55.200 - 35 L CB 44.234 - 35 L CG 26.846 - 35 L N 116.453 - 36 G HN 8.302 - 36 G HA2 2.055 - 36 G HA3 1.166 - 36 G C 173.344 - 36 G CA 41.113 - 36 G N 111.506 - 37 T HN 6.319 - 37 T HA 3.221 - 37 T C 173.702 - 37 T CA 60.592 - 37 T CB 68.410 - 37 T N 103.044 - 38 G HN 7.767 - 38 G HA2 4.350 - 38 G HA3 3.384 - 38 G C 174.718 - 38 G CA 44.982 - 38 G N 109.247 - 39 R HN 8.000 - 39 R HA 4.604 - 39 R C 176.423 - 39 R CA 53.908 - 39 R CB 31.111 - 39 R CG 25.540 - 39 R N 123.510 - 40 W HN 7.252 - 40 W HA 4.045 - 40 W C 178.493 - 40 W CA 60.289 - 40 W CB 29.055 - 40 W N 121.127 - 41 R HN 8.626 - 41 R HA 3.936 - 41 R C 178.670 - 41 R CA 60.046 - 41 R CB 28.265 - 41 R CG 28.981 - 41 R N 118.918 - 42 D HN 7.388 - 42 D HA 4.456 - 42 D C 179.007 - 42 D CA 57.124 - 42 D CB 40.240 - 42 D N 120.451 - 43 V HN 8.057 - 43 V HA 3.354 - 43 V C 177.187 - 43 V CA 67.068 - 43 V CB 31.649 - 43 V N 123.842 - 44 K HN 8.131 - 44 K HA 4.053 - 44 K C 177.815 - 44 K CA 60.055 - 44 K CB 31.724 - 44 K N 120.062 - 45 M HN 7.657 - 45 M HA 4.196 - 45 M C 176.959 - 45 M CA 57.957 - 45 M CB 32.475 - 45 M CG 32.110 - 45 M N 116.308 - 46 R HN 7.921 - 46 R HA 4.068 - 46 R C 177.374 - 46 R CA 58.529 - 46 R CB 30.696 - 46 R CG 28.057 - 46 R N 117.599 - 47 A HN 7.637 - 47 A HA 4.570 - 47 A C 176.498 - 47 A CA 52.129 - 47 A CB 23.252 - 47 A N 116.289 - 48 F HN 8.312 - 48 F HA 4.919 - 48 F C 176.827 - 48 F CA 56.458 - 48 F CB 40.981 - 48 F N 116.582 - 49 D HN 8.567 - 49 D HA 4.343 - 49 D C 176.930 - 49 D CA 57.319 - 49 D CB 41.086 - 49 D N 124.561 - 51 A HN 7.276 - 51 A HA 4.736 - 51 A C 176.529 - 51 A CA 50.290 - 51 A CB 18.518 - 51 A N 123.285 - 52 D HN 8.642 - 52 D HA 4.289 - 52 D C 176.557 - 52 D CA 56.625 - 52 D CB 40.376 - 52 D N 124.402 - 53 H HN 8.527 - 53 H HA 4.512 - 53 H C 174.329 - 53 H CA 56.470 - 53 H CB 29.670 - 53 H N 114.465 - 54 R HN 7.240 - 54 R C 174.779 - 54 R CA 52.407 - 54 R CB 29.179 - 54 R N 119.924 - 55 T HN 8.712 - 55 T HA 4.664 - 55 T C 176.151 - 55 T CA 60.298 - 55 T CB 71.745 - 55 T N 114.795 - 56 Y HN 8.739 - 56 Y HA 4.202 - 56 Y C 176.245 - 56 Y CA 60.748 - 56 Y CB 36.674 - 56 Y N 117.824 - 57 V HN 6.428 - 57 V HA 3.215 - 57 V C 176.875 - 57 V CA 65.220 - 57 V CB 31.687 - 57 V N 119.753 - 58 D HN 7.283 - 58 D HA 4.209 - 58 D C 179.589 - 58 D CA 57.150 - 58 D CB 40.803 - 58 D N 120.392 - 59 L HN 7.549 - 59 L HA 3.793 - 59 L C 175.982 - 59 L CA 57.538 - 59 L CB 40.310 - 59 L CG 25.517 - 59 L N 118.454 - 60 K HN 6.958 - 60 K C 178.504 - 60 K CA 58.771 - 60 K CB 31.183 - 60 K CG 24.634 - 60 K N 121.417 - 61 D HN 8.090 - 61 D HA 4.222 - 61 D C 178.749 - 61 D CA 57.066 - 61 D CB 40.286 - 61 D N 118.631 - 62 K HN 7.901 - 62 K HA 4.000 - 62 K C 178.404 - 62 K CA 56.681 - 62 K CB 30.755 - 62 K N 121.036 - 63 W HN 8.342 - 63 W HA 4.205 - 63 W C 176.287 - 63 W CA 60.738 - 63 W CB 30.216 - 63 W N 120.862 - 64 K HN 7.723 - 64 K HA 3.699 - 64 K C 180.070 - 64 K CA 60.174 - 64 K CB 31.826 - 64 K N 116.210 - 65 T HN 7.844 - 65 T HA 4.055 - 65 T C 177.065 - 65 T CA 65.872 - 65 T CB 68.623 - 65 T N 113.693 - 66 L HN 8.331 - 66 L HA 3.794 - 66 L C 177.797 - 66 L CA 58.011 - 66 L CB 41.682 - 66 L CG 26.521 - 66 L N 126.742 - 67 V HN 7.883 - 67 V HA 2.836 - 67 V C 178.510 - 67 V CA 66.799 - 67 V CB 31.153 - 67 V N 120.116 - 68 H HN 7.513 - 68 H HA 4.108 - 68 H C 177.438 - 68 H CA 60.212 - 68 H CB 30.066 - 68 H N 119.264 - 69 T HN 8.380 - 69 T HA 3.577 - 69 T C 174.951 - 69 T CA 66.986 - 69 T CB 68.669 - 69 T N 115.728 - 70 A HN 8.344 - 70 A HA 3.887 - 70 A C 177.784 - 70 A CA 53.949 - 70 A CB 19.341 - 70 A N 119.768 - 71 S HN 7.489 - 71 S HA 4.281 - 71 S C 173.274 - 71 S CA 59.750 - 71 S CB 63.906 - 71 S N 110.936 - 72 I HN 7.101 - 72 I HA 4.382 - 72 I C 174.635 - 72 I CA 59.980 - 72 I CB 39.465 - 72 I N 118.443 - 73 A HN 8.121 - 73 A HA 4.428 - 73 A C 176.960 - 73 A CA 50.619 - 73 A CB 17.438 - 73 A N 125.374 - 74 P HA 3.769 - 74 P C 179.191 - 74 P CA 66.079 - 74 P CB 32.056 - 74 P CG 27.622 - 75 Q HN 8.785 - 75 Q HA 4.168 - 75 Q C 176.714 - 75 Q CA 58.185 - 75 Q CB 27.589 - 75 Q CG 33.919 - 75 Q N 114.271 - 76 Q HN 7.994 - 76 Q HA 4.346 - 76 Q C 175.712 - 76 Q CA 55.398 - 76 Q CB 29.817 - 76 Q CG 34.583 - 76 Q N 116.652 - 77 R HN 7.208 - 77 R C 176.118 - 77 R CA 57.313 - 77 R CB 29.820 - 77 R CG 33.741 - 77 R N 120.082 - 78 R HN 8.493 - 78 R HA 4.596 - 78 R C 176.469 - 78 R CA 54.619 - 78 R CB 32.411 - 78 R CG 26.803 - 78 R N 122.734 - 79 G HN 8.453 - 79 G HA2 4.001 - 79 G HA3 3.766 - 79 G C 173.877 - 79 G CA 44.138 - 79 G N 109.464 - 80 E HN 8.378 - 80 E HA 4.398 - 80 E C 175.392 - 80 E CA 54.839 - 80 E CB 29.051 - 80 E CG 35.868 - 80 E N 122.792 - 81 P HA 4.569 - 81 P C 176.556 - 81 P CA 63.140 - 81 P CB 32.069 - 81 P CG 27.402 - 82 V HN 8.306 - 82 V HA 4.418 - 82 V C 173.418 - 82 V CA 59.220 - 82 V CB 34.584 - 82 V N 124.090 - 83 P HA 4.349 - 83 P C 177.687 - 83 P CA 63.283 - 83 P CB 32.935 - 83 P CG 27.753 - 84 Q HN 8.918 - 84 Q HA 3.705 - 84 Q C 176.575 - 84 Q CA 58.465 - 84 Q CB 28.533 - 84 Q CG 33.498 - 84 Q N 124.973 - 85 D HN 8.833 - 85 D HA 4.412 - 85 D C 179.175 - 85 D CA 56.884 - 85 D CB 39.474 - 85 D N 115.699 - 86 L HN 7.132 - 86 L HA 4.247 - 86 L C 178.751 - 86 L CA 57.141 - 86 L CB 41.678 - 86 L CG 26.927 - 86 L N 119.349 - 87 L HN 7.506 - 87 L HA 3.858 - 87 L C 178.763 - 87 L CA 57.970 - 87 L CB 40.290 - 87 L CG 25.782 - 87 L N 119.814 - 88 D HN 8.867 - 88 D HA 4.430 - 88 D C 180.266 - 88 D CA 57.702 - 88 D CB 39.700 - 88 D N 119.524 - 89 R HN 7.351 - 89 R HA 4.197 - 89 R C 180.174 - 89 R CA 59.385 - 89 R CB 31.994 - 89 R CG 26.697 - 89 R N 120.965 - 90 V HN 8.412 - 90 V HA 3.873 - 90 V C 177.384 - 90 V CA 66.528 - 90 V CB 31.223 - 90 V N 123.203 - 91 L HN 7.986 - 91 L HA 4.072 - 91 L C 179.993 - 91 L CA 58.064 - 91 L CB 41.518 - 91 L CG 26.303 - 91 L N 118.258 - 92 A HN 8.003 - 92 A HA 4.302 - 92 A C 180.568 - 92 A CA 55.102 - 92 A CB 18.153 - 92 A N 121.283 - 93 A HN 8.485 - 93 A HA 4.619 - 93 A C 179.361 - 93 A CA 55.069 - 93 A CB 18.350 - 93 A N 122.215 - 94 H HN 9.297 - 94 H HA 4.712 - 94 H C 178.940 - 94 H CA 60.635 - 94 H CB 31.877 - 94 H N 118.830 - 95 A HN 8.417 - 95 A HA 4.008 - 95 A C 179.711 - 95 A CA 55.267 - 95 A CB 18.120 - 95 A N 121.811 - 96 Y HN 8.094 - 96 Y HA 4.006 - 96 Y C 178.392 - 96 Y CA 61.557 - 96 Y CB 38.450 - 96 Y N 118.708 - 97 W HN 8.657 - 97 W HA 4.349 - 97 W C 178.807 - 97 W CA 59.798 - 97 W CB 29.052 - 97 W N 117.975 - 101 Q HN 7.999 - 101 Q C 176.694 - 101 Q CA 56.511 - 101 Q CB 28.918 - 101 Q N 119.223 - 102 G HN 8.242 - 102 G HA2 3.881 - 102 G HA3 3.881 - 102 G C 174.204 - 102 G CA 45.394 - 102 G N 109.344 - 103 K HN 7.942 - 103 K C 176.496 - 103 K CA 56.110 - 103 K CB 32.836 - 103 K N 120.281 - 104 Q HN 8.335 - 104 Q C 175.551 - 104 Q CA 55.901 - 104 Q CB 29.313 - 104 Q N 120.850 - 105 H HA 4.624 - 105 H C 174.719 - 105 H CA 56.156 - 105 H CB 30.624 - 106 V HN 7.977 - 106 V HA 4.099 - 106 V C 175.441 - 106 V CA 61.764 - 106 V CB 33.047 - 106 V N 122.556 - 107 E HN 8.400 - 107 E HA 4.558 - 107 E C 174.336 - 107 E CA 54.169 - 107 E CB 29.729 - 107 E N 126.438 - 108 P C 176.657 - 108 P CA 62.913 - 108 P CB 31.993 - 109 L HN 8.172 - 109 L C 177.165 - 109 L CA 55.417 - 109 L CB 42.149 - 109 L N 122.130 - 110 K HN 8.202 - 110 K C 176.072 - 110 K CA 55.927 - 110 K CB 32.791 - 110 K N 122.932 - 111 I HN 8.097 - 111 I C 176.082 - 111 I CA 60.933 - 111 I CB 38.325 - 111 I N 123.093 - 112 L HN 8.280 - 112 L C 176.766 - 112 L CA 55.125 - 112 L CB 42.221 - 112 L N 126.521 - 113 D HN 8.193 - 113 D C 176.140 - 113 D CA 53.952 - 113 D CB 41.153 - 113 D N 121.746 - 114 A HN 8.265 - 114 A C 178.242 - 114 A CA 53.175 - 114 A CB 18.889 - 114 A N 125.206 - 115 K HN 8.207 - 115 K C 176.667 - 115 K CA 56.562 - 115 K CB 32.389 - 115 K N 119.063 - 116 A HN 7.967 - 116 A C 177.643 - 116 A CA 52.525 - 116 A CB 19.040 - 116 A N 123.902 - 117 Q HN 8.136 - 117 Q C 176.350 - 117 Q CA 55.723 - 117 Q CB 29.424 - 117 Q N 119.251 - 118 K HN 8.166 - 118 K C 176.285 - 118 K CA 56.038 - 118 K CB 32.934 - 118 K N 122.103 - 119 V HN 8.215 - 119 V C 176.528 - 119 V CA 62.550 - 119 V CB 32.574 - 119 V N 122.507 - 120 G HN 8.463 - 120 G C 172.716 - 120 G CA 45.054 - 120 G N 113.772 - 121 A HN 7.795 - 121 A C 182.657 - 121 A CA 53.706 - 121 A CB 20.092 - 121 A N 129.225 - -S2 -1 0.220146532427 P -2 0.332899104294 V -3 0.571686004593 N -4 0.772962605263 Q -5 0.780357439836 K -6 0.77173637054 S -7 0.768915060686 K -8 0.687956110087 R -9 0.625034549239 S -10 0.5959613631 E -11 0.637870054489 L -12 0.686298645964 S -13 0.645711825857 Q -14 0.558165304287 R -15 0.475605466159 R -16 0.463989186791 I -17 0.492557593446 R -20 0.74876952029 F -21 0.832224570195 S -22 0.882369370797 V -23 0.897293471012 A -24 0.903343792533 E -25 0.904828648948 V -26 0.896857886602 E -27 0.879959706351 A -28 0.868724662322 L -29 0.873271722498 V -30 0.888948568736 E -31 0.904264795896 A -32 0.914999764545 V -33 0.911756877639 E -34 0.918800665635 H -35 0.92441637218 L -36 0.936566208791 G -37 0.912213094979 T -38 0.880203056141 G -39 0.866082482008 R -40 0.879987165906 W -41 0.903397308269 R -42 0.909960400746 D -43 0.899390758247 V -44 0.879019924777 K -45 0.859160438611 M -46 0.843384909087 R -47 0.846467805376 A -48 0.857691601116 F -49 0.878253576021 D -51 0.878782676896 A -52 0.869354529601 D -53 0.851142764201 H -54 0.856780115032 R -55 0.858921399721 T -56 0.883638458268 Y -57 0.899107634298 V -58 0.912892530325 D -59 0.9104851254 L -60 0.899814804758 K -61 0.886089977754 D -62 0.876362188144 K -63 0.880653125669 W -64 0.889870950747 K -65 0.899424258382 T -66 0.907216262472 L -67 0.918888874497 V -68 0.920872045613 H -69 0.89767387265 T -70 0.850460680388 A -71 0.800434245433 S -72 0.791292388902 I -73 0.801060519164 A -74 0.824698965594 P -75 0.792937395058 Q -76 0.745716116955 Q -77 0.692479583026 R -78 0.671559737488 R -79 0.643507247285 G -80 0.657693208121 E -81 0.651842071655 P -82 0.70862076561 V -83 0.755907533297 P -84 0.839204612082 Q -85 0.875447601364 D -86 0.885188246533 L -87 0.894075602827 L -88 0.901312841736 D -89 0.901661563927 R -90 0.893706062328 V -91 0.884648874644 L -92 0.887088358087 A -93 0.891913766267 A -94 0.902031626572 H -95 0.897948774701 A -96 0.895337892701 Y -97 0.882126378452 W -101 0.486934615461 Q -102 0.373501061294 G -103 0.382010762397 K -104 0.403954663299 Q -105 0.486363812171 H -106 0.480361939127 V -107 0.431362789113 E -108 0.395877003351 P -109 0.388226150699 L -110 0.432277198289 K -111 0.506606830665 I -112 0.580642689534 L -113 0.634249410227 D -114 0.50241311329 A -115 0.400974516508 K -116 0.345257147774 A -117 0.345325646756 Q -118 0.317321178385 K -119 0.228121480542 V -120 0.161255298005 G -121 0.125230040969 A - -pH -5.00 diff --git a/train_model/shifts/15452.tab b/train_model/shifts/15452.tab deleted file mode 100644 index 34ce770..0000000 --- a/train_model/shifts/15452.tab +++ /dev/null @@ -1,1037 +0,0 @@ -REMARK 7 A HN 8.230 30.610 17.501 -REMARK 7 A HA 4.280 30.610 17.501 -REMARK 7 A C 178.300 30.610 17.501 -REMARK 7 A CA 52.800 30.610 17.501 -REMARK 7 A CB 19.000 30.610 17.501 -REMARK 7 A N 125.400 30.610 17.501 -REMARK 86 D HN 8.830 28.007 17.501 -REMARK 86 D HA 4.270 28.007 17.501 -REMARK 86 D C 177.000 28.007 17.501 -REMARK 86 D CA 56.400 28.007 17.501 -REMARK 86 D CB 40.500 28.007 17.501 -REMARK 86 D N 130.000 28.007 17.501 -REMARK 97 S HN 8.730 43.500 17.501 -REMARK 97 S HA 4.440 43.500 17.501 -REMARK 97 S C 174.900 43.500 17.501 -REMARK 97 S CA 57.400 43.500 17.501 -REMARK 97 S CB 63.700 43.500 17.501 -REMARK 97 S N 119.700 43.500 17.501 -REMARK 98 Q HN 9.510 62.273 17.501 -REMARK 98 Q HA 4.510 62.273 17.501 -REMARK 98 Q C 177.000 62.273 17.501 -REMARK 98 Q CA 56.000 62.273 17.501 -REMARK 98 Q CB 30.300 62.273 17.501 -REMARK 98 Q CG 33.900 62.273 17.501 -REMARK 98 Q N 127.200 62.273 17.501 -REMARK 99 G HN 9.310 67.343 17.501 -REMARK 99 G HA2 4.160 67.343 17.501 -REMARK 99 G HA3 3.750 67.343 17.501 -REMARK 99 G CA 46.300 67.343 17.501 -REMARK 99 G N 110.700 67.343 17.501 -REMARK 100 G HN 8.320 65.927 17.501 -REMARK 100 G HA2 4.100 65.927 17.501 -REMARK 100 G HA3 3.680 65.927 17.501 -REMARK 100 G C 174.100 65.927 17.501 -REMARK 100 G CA 43.700 65.927 17.501 -REMARK 100 G N 114.800 65.927 17.501 -REMARK 101 E HN 8.620 56.247 17.501 -REMARK 101 E HA 4.590 56.247 17.501 -REMARK 101 E C 173.900 56.247 17.501 -REMARK 101 E CA 55.000 56.247 17.501 -REMARK 101 E CB 27.300 56.247 17.501 -REMARK 101 E CG 35.500 56.247 17.501 -REMARK 101 E N 122.800 56.247 17.501 -REMARK 102 P HA 4.320 40.817 17.501 -REMARK 102 P CA 63.000 40.817 17.501 -REMARK 102 P CB 32.100 40.817 17.501 -REMARK 102 P CG 27.500 40.817 17.501 - -DATA SEQUENCE GAMGASAGWQ SYVDNLMCDG CCQEAAIVGY CDAKYVWAAT AGGVFQSITP -DATA SEQUENCE IEIDMIVGKD REGFFTNGLT LGAKKCSVIR DSLYVDGDCT MDIRTKSQGG -DATA SEQUENCE EPTYNVAVGR AGRVLVFVMG KEGVHGGGLN KKAYSMAKYL RDSGF - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 A HN 8.640 - 2 A HA 4.330 - 2 A C 177.800 - 2 A CA 52.400 - 2 A CB 19.300 - 2 A N 123.800 - 3 M HN 8.520 - 3 M HA 4.410 - 3 M C 176.700 - 3 M CA 55.600 - 3 M CB 32.600 - 3 M CG 31.800 - 3 M N 120.000 - 4 G HN 8.300 - 4 G HA2 3.920 - 4 G HA3 3.860 - 4 G C 174.900 - 4 G CA 45.200 - 4 G N 110.200 - 5 A HN 8.240 - 5 A HA 4.260 - 5 A C 178.200 - 5 A CA 52.700 - 5 A CB 19.000 - 5 A N 124.000 - 6 S HN 8.370 - 6 S HA 4.400 - 6 S C 174.600 - 6 S CA 58.800 - 6 S CB 63.400 - 6 S N 114.900 - 8 G HN 8.130 - 8 G HA2 3.840 - 8 G HA3 3.740 - 8 G C 175.600 - 8 G CA 45.500 - 8 G N 106.900 - 9 W HN 8.000 - 9 W HA 4.710 - 9 W C 177.900 - 9 W CA 59.500 - 9 W CB 29.700 - 9 W N 121.400 - 10 Q HN 8.680 - 10 Q HA 3.830 - 10 Q C 177.600 - 10 Q CA 58.500 - 10 Q CB 27.700 - 10 Q CG 32.900 - 10 Q N 120.100 - 11 S HN 7.920 - 11 S HA 4.180 - 11 S C 176.900 - 11 S CA 61.500 - 11 S CB 62.300 - 11 S N 113.800 - 12 Y HN 7.390 - 12 Y HA 4.200 - 12 Y C 178.200 - 12 Y CA 61.800 - 12 Y CB 37.600 - 12 Y N 121.500 - 13 V HN 7.130 - 13 V HA 3.470 - 13 V C 177.400 - 13 V CA 67.400 - 13 V CB 31.300 - 13 V N 120.400 - 14 D HN 8.540 - 14 D HA 4.250 - 14 D C 179.500 - 14 D CA 57.400 - 14 D CB 39.400 - 14 D N 119.100 - 15 N HN 7.900 - 15 N HA 4.400 - 15 N C 178.200 - 15 N CA 56.800 - 15 N CB 39.200 - 15 N N 119.100 - 16 L HN 7.900 - 16 L HA 4.090 - 16 L C 178.500 - 16 L CA 57.800 - 16 L CB 42.300 - 16 L CG 26.700 - 16 L N 120.800 - 17 M HN 7.730 - 17 M HA 4.540 - 17 M C 179.600 - 17 M CA 55.000 - 17 M CB 32.100 - 17 M CG 35.200 - 17 M N 114.800 - 18 C HN 7.560 - 18 C HA 4.230 - 18 C C 175.800 - 18 C CA 62.800 - 18 C CB 27.000 - 18 C N 120.100 - 19 D HA 4.520 - 19 D CA 54.300 - 19 D CB 40.000 - 20 G HN 7.690 - 20 G HA2 4.220 - 20 G HA3 4.140 - 20 G C 175.400 - 20 G CA 46.600 - 20 G N 107.000 - 21 C HN 8.000 - 21 C HA 4.700 - 21 C C 174.900 - 21 C CA 60.300 - 21 C CB 28.300 - 21 C N 116.100 - 22 C HN 8.460 - 22 C HA 5.050 - 22 C C 174.100 - 22 C CA 59.300 - 22 C CB 29.500 - 22 C N 117.200 - 23 Q HN 9.080 - 23 Q HA 4.260 - 23 Q C 175.300 - 23 Q CA 56.000 - 23 Q CB 30.800 - 23 Q CG 32.800 - 23 Q N 121.800 - 24 E HN 7.380 - 24 E HA 4.930 - 24 E C 174.700 - 24 E CA 56.000 - 24 E CB 35.300 - 24 E CG 35.800 - 24 E N 112.100 - 25 A HN 8.490 - 25 A HA 5.510 - 25 A C 175.400 - 25 A CA 51.300 - 25 A CB 24.300 - 25 A N 119.700 - 26 A HN 9.110 - 26 A HA 5.130 - 26 A C 174.400 - 26 A CA 52.600 - 26 A CB 23.800 - 26 A N 117.600 - 27 I HN 8.830 - 27 I HA 4.830 - 27 I C 175.500 - 27 I CA 58.500 - 27 I CB 38.400 - 27 I N 119.900 - 28 V HN 8.900 - 28 V HA 4.170 - 28 V C 174.300 - 28 V CA 60.600 - 28 V CB 36.700 - 28 V N 127.600 - 29 G HN 7.900 - 29 G HA2 3.930 - 29 G HA3 4.630 - 29 G C 172.800 - 29 G CA 46.400 - 29 G N 115.500 - 30 Y HN 7.340 - 30 Y HA 5.130 - 30 Y C 173.300 - 30 Y CA 55.900 - 30 Y CB 39.900 - 30 Y N 112.000 - 31 C HN 7.830 - 31 C HA 4.560 - 31 C C 173.300 - 31 C CA 58.600 - 31 C CB 26.900 - 31 C N 120.400 - 32 D HA 4.410 - 32 D CA 55.100 - 32 D CB 40.300 - 33 A HN 7.410 - 33 A HA 4.520 - 33 A C 175.500 - 33 A CA 51.000 - 33 A CB 18.000 - 33 A N 125.500 - 34 K HN 8.020 - 34 K HA 4.050 - 34 K C 172.900 - 34 K CA 55.300 - 34 K CB 30.800 - 34 K CG 25.200 - 34 K N 125.200 - 35 Y HN 7.630 - 35 Y HA 4.690 - 35 Y C 174.300 - 35 Y CA 55.300 - 35 Y CB 38.200 - 35 Y N 119.800 - 36 V HN 8.900 - 36 V HA 3.760 - 36 V C 175.900 - 36 V CA 64.800 - 36 V CB 32.100 - 36 V N 120.500 - 37 W HN 9.090 - 37 W HA 4.890 - 37 W C 177.100 - 37 W CA 57.700 - 37 W CB 28.900 - 37 W N 131.800 - 38 A HN 8.050 - 38 A HA 4.730 - 38 A C 174.800 - 38 A CA 52.500 - 38 A CB 22.500 - 38 A N 118.400 - 39 A HN 8.620 - 39 A HA 5.320 - 39 A C 176.600 - 39 A CA 51.800 - 39 A CB 23.000 - 39 A N 121.300 - 40 T HN 8.370 - 40 T HA 4.200 - 40 T C 174.400 - 40 T CA 63.600 - 40 T CB 70.900 - 40 T N 117.900 - 41 A HN 8.950 - 41 A HA 4.230 - 41 A C 179.500 - 41 A CA 53.400 - 41 A CB 18.400 - 41 A N 131.400 - 42 G HN 8.500 - 42 G HA2 4.060 - 42 G HA3 3.770 - 42 G C 174.400 - 42 G CA 46.000 - 42 G N 109.400 - 43 G HN 7.150 - 43 G HA2 4.250 - 43 G HA3 3.500 - 43 G C 173.900 - 43 G CA 44.000 - 43 G N 107.700 - 44 V HN 10.930 - 44 V HA 3.860 - 44 V C 179.400 - 44 V CA 64.600 - 44 V CB 32.300 - 44 V N 123.600 - 45 F HN 9.810 - 45 F HA 4.160 - 45 F C 178.200 - 45 F CA 55.900 - 45 F CB 36.900 - 45 F N 120.800 - 46 Q HN 8.680 - 46 Q HA 3.850 - 46 Q C 176.700 - 46 Q CA 57.900 - 46 Q CB 27.600 - 46 Q CG 32.700 - 46 Q N 115.300 - 47 S HN 7.790 - 47 S HA 4.540 - 47 S C 173.700 - 47 S CA 58.000 - 47 S CB 63.600 - 47 S N 114.800 - 48 I HN 7.340 - 48 I HA 4.220 - 48 I C 176.100 - 48 I CA 63.000 - 48 I CB 38.200 - 48 I N 124.400 - 49 T HN 8.350 - 49 T HA 4.980 - 49 T C 174.100 - 49 T CA 58.800 - 49 T CB 69.500 - 49 T N 119.700 - 50 P HA 4.150 - 50 P CA 65.900 - 50 P CB 32.100 - 50 P CG 28.100 - 51 I HN 7.170 - 51 I HA 3.980 - 51 I C 178.900 - 51 I CA 63.900 - 51 I CB 38.200 - 51 I N 114.600 - 52 E HN 7.630 - 52 E HA 4.070 - 52 E C 180.800 - 52 E CA 58.900 - 52 E CB 29.900 - 52 E CG 37.200 - 52 E N 122.300 - 53 I HN 8.170 - 53 I HA 3.290 - 53 I C 177.400 - 53 I CA 66.300 - 53 I CB 37.500 - 53 I N 121.500 - 54 D HN 8.290 - 54 D HA 4.390 - 54 D C 179.100 - 54 D CA 57.400 - 54 D CB 40.000 - 54 D N 118.900 - 55 M HN 7.630 - 55 M HA 4.380 - 55 M C 178.500 - 55 M CA 57.600 - 55 M CB 31.300 - 55 M CG 32.000 - 55 M N 117.600 - 56 I HN 7.600 - 56 I HA 3.690 - 56 I C 178.000 - 56 I CA 64.100 - 56 I CB 36.900 - 56 I N 118.800 - 57 V HN 7.940 - 57 V HA 4.450 - 57 V C 177.400 - 57 V CA 61.200 - 57 V CB 31.900 - 57 V N 108.300 - 58 G HN 7.630 - 58 G HA2 4.140 - 58 G HA3 3.750 - 58 G C 172.600 - 58 G CA 46.000 - 58 G N 112.900 - 59 K HN 8.150 - 59 K HA 3.930 - 59 K C 177.600 - 59 K CA 57.700 - 59 K CB 32.600 - 59 K CG 24.600 - 59 K N 116.600 - 60 D HN 7.780 - 60 D HA 4.520 - 60 D C 176.000 - 60 D CA 53.600 - 60 D CB 40.000 - 60 D N 117.500 - 61 R HN 8.670 - 61 R HA 4.000 - 61 R C 175.500 - 61 R CA 53.100 - 61 R CB 27.100 - 61 R CG 24.500 - 61 R N 126.000 - 62 E HN 8.210 - 62 E HA 4.560 - 62 E C 179.200 - 62 E CA 57.400 - 62 E CB 32.100 - 62 E CG 36.300 - 62 E N 117.300 - 63 G HN 9.070 - 63 G HA2 3.900 - 63 G HA3 3.740 - 63 G C 176.800 - 63 G CA 47.700 - 63 G N 112.800 - 64 F HN 7.950 - 64 F HA 4.560 - 64 F C 179.300 - 64 F CA 56.900 - 64 F CB 37.300 - 64 F N 116.200 - 65 F HN 8.140 - 65 F HA 4.540 - 65 F C 176.400 - 65 F CA 62.200 - 65 F CB 37.500 - 65 F N 121.200 - 66 T HN 7.730 - 66 T HA 4.340 - 66 T C 175.700 - 66 T CA 64.200 - 66 T CB 69.300 - 66 T N 113.100 - 67 N HN 8.530 - 67 N HA 4.810 - 67 N C 176.400 - 67 N CA 54.100 - 67 N CB 40.000 - 67 N N 117.200 - 68 G HN 7.390 - 68 G HA2 4.440 - 68 G HA3 4.010 - 68 G C 170.800 - 68 G CA 44.900 - 68 G N 107.500 - 69 L HN 7.900 - 69 L HA 4.740 - 69 L C 175.600 - 69 L CA 54.200 - 69 L CB 42.900 - 69 L CG 26.200 - 69 L N 113.900 - 70 T HN 8.050 - 70 T HA 5.270 - 70 T C 173.100 - 70 T CA 59.700 - 70 T CB 71.800 - 70 T N 110.100 - 71 L HN 7.950 - 71 L HA 4.240 - 71 L C 176.500 - 71 L CA 53.200 - 71 L CB 44.600 - 71 L CG 26.400 - 71 L N 119.100 - 72 G HN 10.690 - 72 G HA2 3.720 - 72 G HA3 3.360 - 72 G C 176.700 - 72 G CA 47.700 - 72 G N 118.500 - 73 A HN 9.400 - 73 A HA 3.520 - 73 A C 175.800 - 73 A CA 54.200 - 73 A CB 18.100 - 73 A N 113.300 - 74 K HN 8.070 - 74 K HA 4.440 - 74 K C 176.800 - 74 K CA 55.100 - 74 K CB 31.800 - 74 K CG 24.200 - 74 K N 123.800 - 75 K HN 8.950 - 75 K HA 4.180 - 75 K C 176.600 - 75 K CA 58.600 - 75 K CB 32.600 - 75 K CG 25.400 - 75 K N 127.400 - 76 C HN 8.840 - 76 C HA 5.130 - 76 C C 173.400 - 76 C CA 58.400 - 76 C CB 32.900 - 76 C N 119.100 - 77 S HN 9.640 - 77 S HA 4.960 - 77 S C 173.100 - 77 S CA 56.700 - 77 S CB 65.300 - 77 S N 117.400 - 78 V HN 9.080 - 78 V HA 3.810 - 78 V C 173.900 - 78 V CA 63.100 - 78 V CB 31.900 - 78 V N 123.400 - 79 I HN 8.850 - 79 I HA 4.160 - 79 I C 176.700 - 79 I CA 60.800 - 79 I CB 37.600 - 79 I N 127.600 - 80 R HN 8.060 - 80 R HA 4.600 - 80 R C 173.400 - 80 R CA 56.400 - 80 R CB 34.100 - 80 R CG 27.300 - 80 R N 119.200 - 81 D HN 9.640 - 81 D HA 5.130 - 81 D C 173.900 - 81 D CA 53.500 - 81 D CB 43.400 - 81 D N 124.600 - 82 S HN 8.210 - 82 S HA 4.900 - 82 S C 177.600 - 82 S CA 56.100 - 82 S CB 64.200 - 82 S N 123.700 - 83 L HN 7.880 - 83 L HA 3.080 - 83 L C 178.300 - 83 L CA 58.300 - 83 L CB 42.500 - 83 L CG 26.700 - 83 L N 124.600 - 84 Y HN 9.150 - 84 Y HA 4.500 - 84 Y C 175.000 - 84 Y CA 58.000 - 84 Y CB 36.700 - 84 Y N 114.000 - 85 V HN 7.270 - 85 V HA 4.090 - 85 V C 175.600 - 85 V CA 62.100 - 85 V CB 31.900 - 85 V N 123.200 - 87 G HN 8.860 - 87 G HA2 4.230 - 87 G HA3 3.780 - 87 G C 172.900 - 87 G CA 45.300 - 87 G N 112.100 - 88 D HN 8.210 - 88 D HA 4.840 - 88 D C 173.900 - 88 D CA 55.900 - 88 D CB 42.500 - 88 D N 120.600 - 89 C HN 8.100 - 89 C HA 4.390 - 89 C C 174.000 - 89 C CA 59.200 - 89 C CB 25.500 - 89 C N 107.300 - 90 T HN 7.100 - 90 T HA 5.890 - 90 T C 174.300 - 90 T CA 59.700 - 90 T CB 74.600 - 90 T N 107.800 - 91 M HN 8.450 - 91 M HA 4.700 - 91 M C 173.400 - 91 M CA 55.500 - 91 M CB 38.800 - 91 M CG 32.300 - 91 M N 113.800 - 92 D HN 8.780 - 92 D HA 5.470 - 92 D C 174.300 - 92 D CA 54.600 - 92 D CB 43.700 - 92 D N 121.100 - 93 I HN 9.570 - 93 I HA 4.780 - 93 I C 172.600 - 93 I CA 59.500 - 93 I CB 44.000 - 93 I N 127.500 - 94 R HN 9.000 - 94 R HA 5.440 - 94 R C 176.100 - 94 R CA 55.300 - 94 R CB 34.500 - 94 R CG 26.400 - 94 R N 127.300 - 95 T HN 9.290 - 95 T HA 4.780 - 95 T C 173.600 - 95 T CA 63.300 - 95 T CB 69.200 - 95 T N 117.600 - 96 K HN 8.350 - 96 K HA 4.460 - 96 K C 176.900 - 96 K CA 55.500 - 96 K CB 33.600 - 96 K CG 25.700 - 96 K N 119.500 - 103 T HN 7.770 - 103 T HA 3.840 - 103 T C 172.300 - 103 T CA 60.200 - 103 T CB 70.900 - 103 T N 111.200 - 104 Y HN 8.370 - 104 Y HA 4.700 - 104 Y C 175.200 - 104 Y CA 56.200 - 104 Y CB 40.800 - 104 Y N 119.000 - 105 N HN 9.040 - 105 N HA 5.310 - 105 N C 173.600 - 105 N CA 53.700 - 105 N CB 40.000 - 105 N N 120.900 - 106 V HN 9.200 - 106 V HA 5.340 - 106 V C 177.500 - 106 V CA 60.000 - 106 V CB 36.200 - 106 V N 123.300 - 107 A HN 8.960 - 107 A HA 5.540 - 107 A C 174.900 - 107 A CA 50.200 - 107 A CB 22.500 - 107 A N 127.700 - 108 V HN 8.210 - 108 V HA 5.010 - 108 V C 175.200 - 108 V CA 58.300 - 108 V CB 35.000 - 108 V N 119.100 - 109 G HN 9.040 - 109 G HA2 5.010 - 109 G HA3 2.980 - 109 G C 171.600 - 109 G CA 43.100 - 109 G N 110.900 - 110 R HN 8.750 - 110 R HA 4.510 - 110 R C 174.200 - 110 R CA 55.900 - 110 R CB 33.400 - 110 R N 125.300 - 111 A HN 8.940 - 111 A HA 4.640 - 111 A C 175.500 - 111 A CA 50.800 - 111 A CB 18.500 - 111 A N 133.200 - 112 G HN 11.060 - 112 G HA2 3.880 - 112 G HA3 3.810 - 112 G C 175.400 - 112 G CA 47.800 - 112 G N 118.600 - 113 R HN 10.200 - 113 R HA 4.170 - 113 R C 176.400 - 113 R CA 55.700 - 113 R CB 33.100 - 113 R CG 27.000 - 113 R N 117.400 - 114 V HN 7.010 - 114 V HA 4.870 - 114 V C 172.900 - 114 V CA 58.400 - 114 V CB 36.000 - 114 V N 112.900 - 115 L HN 9.420 - 115 L HA 4.910 - 115 L C 175.400 - 115 L CA 52.300 - 115 L CB 45.400 - 115 L CG 26.200 - 115 L N 120.200 - 116 V HN 9.080 - 116 V HA 4.500 - 116 V C 174.000 - 116 V CA 60.300 - 116 V CB 33.900 - 116 V N 120.900 - 117 F HN 9.030 - 117 F HA 5.090 - 117 F C 175.900 - 117 F CA 56.400 - 117 F CB 42.200 - 117 F N 124.000 - 118 V HN 8.850 - 118 V HA 5.210 - 118 V C 173.700 - 118 V CA 60.200 - 118 V CB 35.700 - 118 V N 111.800 - 119 M HN 8.750 - 119 M HA 5.530 - 119 M C 176.800 - 119 M CA 53.700 - 119 M CB 37.400 - 119 M CG 30.200 - 119 M N 122.900 - 120 G HN 9.780 - 120 G HA2 4.620 - 120 G HA3 3.960 - 120 G C 173.700 - 120 G CA 46.500 - 120 G N 117.100 - 121 K HN 7.660 - 121 K HA 4.340 - 121 K C 176.600 - 121 K CA 57.400 - 121 K CB 34.400 - 121 K CG 27.500 - 121 K N 118.100 - 122 E HN 9.220 - 122 E HA 4.010 - 122 E C 177.500 - 122 E CA 58.800 - 122 E CB 29.400 - 122 E CG 35.800 - 122 E N 123.300 - 123 G HN 9.150 - 123 G HA2 4.190 - 123 G HA3 3.670 - 123 G C 174.400 - 123 G CA 45.500 - 123 G N 114.300 - 124 V HN 7.640 - 124 V C 176.700 - 124 V CA 63.500 - 124 V CB 31.600 - 124 V N 121.300 - 125 H HN 8.880 - 125 H HA 4.290 - 125 H C 176.300 - 125 H CA 58.200 - 125 H CB 32.000 - 125 H N 130.100 - 126 G HN 8.830 - 126 G HA2 4.030 - 126 G HA3 3.770 - 126 G C 176.800 - 126 G CA 47.000 - 126 G N 110.700 - 127 G HN 9.310 - 127 G HA2 4.000 - 127 G HA3 3.890 - 127 G C 177.000 - 127 G CA 47.900 - 127 G N 112.500 - 128 G HN 8.100 - 128 G HA2 4.010 - 128 G HA3 3.910 - 128 G C 177.400 - 128 G CA 46.800 - 128 G N 109.700 - 129 L HN 6.980 - 129 L HA 3.960 - 129 L C 177.600 - 129 L CA 57.100 - 129 L CB 41.000 - 129 L CG 25.900 - 129 L N 121.100 - 130 N HN 8.400 - 130 N HA 3.890 - 130 N C 176.600 - 130 N CA 58.800 - 130 N CB 39.700 - 130 N N 119.100 - 131 K HN 7.720 - 131 K HA 4.130 - 131 K C 179.300 - 131 K CA 59.100 - 131 K CB 31.900 - 131 K CG 28.800 - 131 K N 116.600 - 132 K HN 7.610 - 132 K HA 4.110 - 132 K C 178.900 - 132 K CA 59.700 - 132 K CB 32.600 - 132 K CG 23.800 - 132 K N 120.200 - 133 A HN 8.130 - 133 A HA 3.780 - 133 A C 178.700 - 133 A CA 55.700 - 133 A CB 17.600 - 133 A N 122.300 - 134 Y HN 9.340 - 134 Y HA 3.750 - 134 Y C 178.200 - 134 Y CA 61.400 - 134 Y CB 38.600 - 134 Y N 118.300 - 135 S HN 8.620 - 135 S HA 3.860 - 135 S C 177.200 - 135 S CA 61.900 - 135 S CB 62.800 - 135 S N 115.000 - 136 M HN 8.020 - 136 M HA 4.760 - 136 M C 177.400 - 136 M CA 56.900 - 136 M CB 30.800 - 136 M CG 32.300 - 136 M N 121.800 - 137 A HN 8.420 - 137 A HA 3.780 - 137 A C 178.300 - 137 A CA 55.900 - 137 A CB 16.600 - 137 A N 121.600 - 138 K HN 7.860 - 138 K HA 3.770 - 138 K C 177.100 - 138 K CA 59.600 - 138 K CB 32.100 - 138 K CG 24.600 - 138 K N 118.400 - 139 Y HN 7.870 - 139 Y HA 4.290 - 139 Y C 179.400 - 139 Y CA 61.300 - 139 Y CB 38.200 - 139 Y N 119.700 - 140 L HN 8.630 - 140 L HA 3.920 - 140 L C 179.000 - 140 L CA 58.100 - 140 L CB 41.000 - 140 L CG 27.000 - 140 L N 120.800 - 141 R HN 8.960 - 141 R HA 4.570 - 141 R C 181.500 - 141 R CA 59.300 - 141 R CB 30.300 - 141 R CG 28.000 - 141 R N 123.400 - 142 D HN 8.910 - 142 D HA 4.380 - 142 D C 177.400 - 142 D CA 56.800 - 142 D CB 39.600 - 142 D N 122.000 - 143 S HN 7.560 - 143 S HA 4.460 - 143 S C 173.200 - 143 S CA 58.600 - 143 S CB 63.700 - 143 S N 113.800 - 144 G HN 7.730 - 144 G HA2 4.030 - 144 G HA3 3.670 - 144 G C 173.700 - 144 G CA 45.300 - 144 G N 107.500 - 145 F HN 8.530 - 145 F HA 4.420 - 145 F C 179.200 - 145 F CA 59.400 - 145 F CB 41.600 - 145 F N 126.800 - -S2 -2 0.285584255489 A -3 0.291757846532 M -4 0.308189050327 G -5 0.271176808741 A -6 0.302142946291 S -8 0.570488831056 G -9 0.724501029699 W -10 0.825029487152 Q -11 0.871890575525 S -12 0.900770374707 Y -13 0.91337708172 V -14 0.912285659461 D -15 0.888627467104 N -16 0.866487551676 L -17 0.852723032141 M -18 0.843500781962 C -19 0.806525559857 D -20 0.76683212361 G -21 0.720370597127 C -22 0.731956123375 C -23 0.771375195267 Q -24 0.851380604083 E -25 0.896623057852 A -26 0.906470078352 A -27 0.889446593655 I -28 0.879597714279 V -29 0.86443138431 G -30 0.860394769404 Y -31 0.832173913177 C -32 0.833559244149 D -33 0.833379335872 A -34 0.845128708108 K -35 0.832576982167 Y -36 0.828487118568 V -37 0.843394143089 W -38 0.863624984467 A -39 0.862102308074 A -40 0.796161101008 T -41 0.73868107777 A -42 0.735908124509 G -43 0.793268379924 G -44 0.867448758872 V -45 0.875820231964 F -46 0.830311278222 Q -47 0.781553464455 S -48 0.772360593942 I -49 0.806148270935 T -50 0.856050042642 P -51 0.888118830008 I -52 0.906889191169 E -53 0.911790819916 I -54 0.9077861384 D -55 0.889416667318 M -56 0.870726913644 I -57 0.842515379199 V -58 0.807856550675 G -59 0.801397052558 K -60 0.81322523149 D -61 0.851381683038 R -62 0.863871873833 E -63 0.867515499686 G -64 0.846653113371 F -65 0.811492573674 F -66 0.786001724941 T -67 0.788199065368 N -68 0.824445169923 G -69 0.859428203623 L -70 0.88705030054 T -71 0.898633454542 L -72 0.903759728745 G -73 0.88354768074 A -74 0.830382712348 K -75 0.805733087807 K -76 0.798105148282 C -77 0.807681803115 S -78 0.796751975454 V -79 0.79113130134 I -80 0.819606872585 R -81 0.858467429121 D -82 0.888104146259 S -83 0.865696538678 L -84 0.782563758466 Y -85 0.724104582218 V -87 0.760510379683 G -88 0.826809546469 D -89 0.867041169451 C -90 0.898289140944 T -91 0.900610428823 M -92 0.902393971615 D -93 0.902118410364 I -94 0.877285847535 R -95 0.820798983822 T -96 0.7340786465 K -103 0.838464637778 T -104 0.848279877334 Y -105 0.875497150224 N -106 0.91298294465 V -107 0.927637835154 A -108 0.922924597669 V -109 0.909868488133 G -110 0.893340993974 R -111 0.881836562401 A -112 0.884738661838 G -113 0.896067243819 R -114 0.91402900089 V -115 0.906151709601 L -116 0.902802231284 V -117 0.897035803024 F -118 0.904930162293 V -119 0.880033391215 M -120 0.849992297146 G -121 0.80427793131 K -122 0.788375735889 E -123 0.787022052098 G -124 0.808518752015 V -125 0.835556872005 H -126 0.846500220587 G -127 0.848216154781 G -128 0.848396369646 G -129 0.861826942387 L -130 0.883977002223 N -131 0.890302244544 K -132 0.894441841197 K -133 0.895534283424 A -134 0.89697004452 Y -135 0.887721388043 S -136 0.869704729159 M -137 0.86815434017 A -138 0.870662557947 K -139 0.887821436924 Y -140 0.89443037468 L -141 0.89519577678 R -142 0.854230854932 D -143 0.805406402992 S -144 0.762041229622 G -145 0.749586145982 F - -pH -5.50 diff --git a/train_model/shifts/15474.tab b/train_model/shifts/15474.tab deleted file mode 100644 index 91ea9be..0000000 --- a/train_model/shifts/15474.tab +++ /dev/null @@ -1,1048 +0,0 @@ -REMARK 26 D HN 8.436 38.863 23.024 -REMARK 26 D C 176.328 38.863 23.024 -REMARK 26 D CA 54.421 38.863 23.024 -REMARK 26 D CB 41.638 38.863 23.024 -REMARK 26 D N 122.221 38.863 23.024 -REMARK 27 D HN 8.266 43.190 23.024 -REMARK 27 D C 176.977 43.190 23.024 -REMARK 27 D CA 54.460 43.190 23.024 -REMARK 27 D CB 41.637 43.190 23.024 -REMARK 27 D N 120.870 43.190 23.024 -REMARK 28 E HN 8.443 41.617 23.024 -REMARK 28 E C 177.395 41.617 23.024 -REMARK 28 E CA 57.000 41.617 23.024 -REMARK 28 E CB 30.399 41.617 23.024 -REMARK 28 E N 121.297 41.617 23.024 -REMARK 178 S HN 8.338 43.180 23.024 -REMARK 178 S C 174.483 43.180 23.024 -REMARK 178 S CA 58.310 43.180 23.024 -REMARK 178 S CB 64.029 43.180 23.024 -REMARK 178 S N 117.847 43.180 23.024 -REMARK 179 L HN 7.999 48.733 23.024 -REMARK 179 L C 175.286 48.733 23.024 -REMARK 179 L CA 57.284 48.733 23.024 -REMARK 179 L CB 43.146 48.733 23.024 -REMARK 179 L N 130.186 48.733 23.024 - -DATA SEQUENCE AKIGLFFGSN TGKTRKVAKS IKKRFDDETM SDALNVNRVS AEDFAQYQFL -DATA SEQUENCE ILGTPTLGEG ELPGLSSDAE NESWEEFLPK IEGLDFSGKT VALFGLGDQV -DATA SEQUENCE GYPENYLDAL GELYSFFKDR GAKIVGSWST DGYEFESSEA VVDGKFVGLA -DATA SEQUENCE LDLDNQSGKT DERVAAWLAQ IAPEFGLSL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 A C 174.269 - 1 A CA 52.019 - 1 A CB 19.928 - 2 K HN 8.595 - 2 K C 176.796 - 2 K CA 56.551 - 2 K N 122.309 - 3 I HN 8.176 - 3 I C 176.989 - 3 I CA 61.399 - 3 I CB 39.143 - 3 I N 122.499 - 4 G HN 8.393 - 4 G C 174.158 - 4 G CA 45.487 - 4 G N 113.499 - 5 L HN 7.985 - 5 L C 177.279 - 5 L CA 55.328 - 5 L CB 42.801 - 5 L N 122.526 - 6 F HN 8.168 - 6 F C 175.997 - 6 F CA 57.617 - 6 F CB 40.040 - 6 F N 120.913 - 7 F HN 8.246 - 7 F C 176.635 - 7 F CA 57.955 - 7 F CB 40.042 - 7 F N 122.468 - 8 G HN 8.062 - 8 G C 174.537 - 8 G CA 45.627 - 8 G N 110.508 - 9 S HN 8.241 - 9 S C 175.080 - 9 S CA 58.529 - 9 S CB 64.246 - 9 S N 116.209 - 10 N HN 8.625 - 10 N C 176.000 - 10 N CA 53.492 - 10 N CB 39.110 - 10 N N 121.604 - 11 T HN 8.067 - 11 T C 175.674 - 11 T CA 62.003 - 11 T CB 70.119 - 11 T N 113.342 - 12 G HN 8.399 - 12 G C 174.548 - 12 G CA 45.600 - 12 G N 111.692 - 13 K HN 8.172 - 13 K C 177.429 - 13 K CA 56.657 - 13 K CB 33.151 - 13 K N 121.446 - 14 T HN 8.184 - 14 T C 175.096 - 14 T CA 61.917 - 14 T CB 70.227 - 14 T N 115.847 - 15 R HN 8.381 - 15 R C 176.651 - 15 R CA 56.219 - 15 R CB 31.217 - 15 R N 124.389 - 16 K HN 8.385 - 16 K C 177.034 - 16 K CA 56.569 - 16 K CB 33.335 - 16 K N 124.076 - 17 V HN 8.123 - 17 V C 176.332 - 17 V CA 62.053 - 17 V CB 33.182 - 17 V N 121.887 - 18 A HN 8.346 - 18 A C 178.094 - 18 A CA 52.533 - 18 A CB 19.757 - 18 A N 128.511 - 19 K HN 8.296 - 19 K C 177.153 - 19 K CA 56.645 - 19 K CB 33.420 - 19 K N 121.808 - 20 S HN 8.321 - 20 S C 175.019 - 20 S CA 58.210 - 20 S CB 64.050 - 20 S N 117.647 - 21 I HN 8.157 - 21 I C 176.637 - 21 I CA 61.181 - 21 I CB 38.917 - 21 I N 123.197 - 22 K HN 8.298 - 22 K C 176.913 - 22 K CA 56.455 - 22 K CB 33.280 - 22 K N 126.002 - 23 K HN 8.303 - 23 K C 176.803 - 23 K CA 56.511 - 23 K CB 33.405 - 23 K N 124.046 - 24 R HN 8.290 - 24 R C 176.542 - 24 R CA 56.271 - 24 R CB 31.370 - 24 R N 122.968 - 25 F HN 8.322 - 25 F C 176.123 - 25 F CA 57.699 - 25 F CB 40.055 - 25 F N 121.540 - 29 T HN 8.215 - 29 T C 175.451 - 29 T CA 62.207 - 29 T CB 70.123 - 29 T N 114.563 - 30 M HN 8.340 - 30 M C 176.862 - 30 M CA 55.799 - 30 M CB 33.225 - 30 M N 122.832 - 31 S HN 8.262 - 31 S C 174.971 - 31 S CA 58.612 - 31 S CB 64.093 - 31 S N 117.087 - 32 D HN 8.429 - 32 D C 176.567 - 32 D CA 54.437 - 32 D CB 41.602 - 32 D N 123.252 - 33 A HN 8.132 - 33 A C 178.128 - 33 A CA 52.784 - 33 A CB 19.711 - 33 A N 123.901 - 34 L HN 8.144 - 34 L C 177.700 - 34 L CA 55.474 - 34 L CB 42.629 - 34 L N 121.144 - 35 N HN 8.371 - 35 N C 175.823 - 35 N CA 53.313 - 35 N CB 39.084 - 35 N N 120.159 - 36 V HN 7.962 - 36 V C 176.277 - 36 V CA 62.424 - 36 V CB 33.013 - 36 V N 119.508 - 37 N HN 8.440 - 37 N C 175.594 - 37 N CA 53.398 - 37 N CB 39.311 - 37 N N 122.082 - 38 R HN 8.204 - 38 R C 176.759 - 38 R CA 56.340 - 38 R CB 30.996 - 38 R N 122.038 - 39 V HN 8.143 - 39 V C 176.713 - 39 V CA 62.448 - 39 V CB 33.040 - 39 V N 121.321 - 40 S HN 8.383 - 40 S C 174.983 - 40 S CA 58.252 - 40 S CB 64.281 - 40 S N 119.898 - 41 A HN 8.350 - 41 A C 178.371 - 41 A CA 53.125 - 41 A CB 19.717 - 41 A N 126.509 - 42 E HN 8.318 - 42 E C 176.817 - 42 E CA 56.839 - 42 E CB 30.355 - 42 E N 119.321 - 43 D HN 8.185 - 43 D C 176.583 - 43 D CA 54.489 - 43 D CB 41.568 - 43 D N 121.017 - 44 F HN 8.023 - 44 F C 176.203 - 44 F CA 57.861 - 44 F CB 39.882 - 44 F N 120.414 - 45 A HN 8.194 - 45 A C 178.035 - 45 A CA 52.692 - 45 A CB 19.697 - 45 A N 124.990 - 46 Q HN 8.168 - 46 Q C 176.331 - 46 Q CA 56.302 - 46 Q CB 29.709 - 46 Q N 119.576 - 47 Y HN 8.039 - 47 Y C 176.356 - 47 Y CA 57.774 - 47 Y CB 38.940 - 47 Y N 120.792 - 48 Q HN 8.242 - 48 Q C 175.998 - 48 Q CA 56.275 - 48 Q CB 29.721 - 48 Q N 121.796 - 49 F HN 8.032 - 49 F C 175.958 - 49 F CA 57.705 - 49 F CB 39.733 - 49 F N 120.847 - 50 L HN 8.146 - 50 L C 177.277 - 50 L CA 55.318 - 50 L CB 42.824 - 50 L N 123.883 - 51 I HN 8.129 - 51 I C 176.635 - 51 I CA 61.193 - 51 I CB 38.594 - 51 I N 122.968 - 52 L HN 8.290 - 52 L C 178.208 - 52 L CA 55.248 - 52 L CB 42.627 - 52 L N 126.825 - 53 G HN 8.324 - 53 G C 174.293 - 53 G CA 45.358 - 53 G N 110.183 - 54 T HN 8.070 - 54 T C 173.620 - 54 T CA 59.927 - 54 T CB 69.854 - 54 T N 115.869 - 55 P C 177.547 - 55 P CA 63.508 - 55 P CB 32.280 - 56 T HN 8.221 - 56 T C 175.237 - 56 T CA 61.906 - 56 T CB 70.144 - 56 T N 115.024 - 57 L HN 8.268 - 57 L C 178.258 - 57 L CA 55.517 - 57 L CB 42.652 - 57 L N 124.897 - 58 G HN 8.489 - 58 G C 174.712 - 58 G CA 45.462 - 58 G N 110.608 - 59 E HN 8.331 - 59 E C 177.615 - 59 E CA 56.960 - 59 E CB 30.580 - 59 E N 121.130 - 60 G HN 8.465 - 60 G C 174.407 - 60 G CA 45.445 - 60 G N 110.295 - 61 E HN 8.175 - 61 E C 176.853 - 61 E CA 56.325 - 61 E CB 30.837 - 61 E N 120.892 - 62 L HN 8.304 - 62 L C 175.842 - 62 L CA 53.277 - 62 L CB 41.774 - 62 L N 124.229 - 63 P C 177.962 - 63 P CA 63.473 - 63 P CB 32.313 - 64 G HN 8.432 - 64 G C 174.523 - 64 G CA 45.512 - 64 G N 109.930 - 65 L HN 8.119 - 65 L C 178.186 - 65 L CA 55.310 - 65 L CB 42.859 - 65 L N 122.247 - 66 S HN 8.368 - 66 S C 175.344 - 66 S CA 58.536 - 66 S CB 64.115 - 66 S N 117.272 - 67 S HN 8.380 - 67 S C 175.030 - 67 S CA 58.650 - 67 S CB 64.095 - 67 S N 118.078 - 68 D HN 8.394 - 68 D C 176.641 - 68 D CA 54.635 - 68 D CB 41.530 - 68 D N 122.801 - 69 A HN 8.100 - 69 A C 178.408 - 69 A CA 52.945 - 69 A CB 19.730 - 69 A N 123.770 - 70 E HN 8.307 - 70 E C 176.936 - 70 E CA 56.839 - 70 E CB 30.322 - 70 E N 119.717 - 71 N HN 8.267 - 71 N C 175.785 - 71 N CA 53.424 - 71 N CB 39.324 - 71 N N 119.322 - 72 E HN 8.362 - 72 E C 177.017 - 72 E CA 56.749 - 72 E CB 30.589 - 72 E N 121.467 - 73 S HN 8.313 - 73 S C 175.011 - 73 S CA 58.678 - 73 S CB 64.083 - 73 S N 116.783 - 74 W HN 8.106 - 74 W C 176.742 - 74 W CA 57.617 - 74 W CB 29.954 - 74 W N 123.431 - 75 E HN 8.156 - 75 E C 176.610 - 75 E CA 56.642 - 75 E CB 30.553 - 75 E N 122.205 - 76 E HN 8.199 - 76 E C 176.420 - 76 E CA 56.660 - 76 E CB 30.680 - 76 E N 121.881 - 77 F HN 8.167 - 77 F C 175.660 - 77 F CA 57.481 - 77 F CB 39.974 - 77 F N 121.384 - 78 L HN 8.130 - 78 L C 175.192 - 78 L CB 42.109 - 78 L N 125.740 - 79 P C 177.245 - 79 P CA 63.018 - 79 P CB 32.285 - 80 K HN 8.450 - 80 K C 177.164 - 80 K CA 56.776 - 80 K CB 33.061 - 80 K N 123.117 - 81 I HN 8.167 - 81 I C 176.584 - 81 I CA 61.193 - 81 I CB 38.917 - 81 I N 122.905 - 82 E HN 8.458 - 82 E C 177.288 - 82 E CA 56.702 - 82 E CB 30.682 - 82 E N 125.474 - 83 G HN 8.364 - 83 G C 174.422 - 83 G CA 45.610 - 83 G N 110.607 - 84 L HN 8.055 - 84 L C 177.464 - 84 L CA 55.326 - 84 L CB 42.853 - 84 L N 121.946 - 85 D HN 8.347 - 85 D C 176.463 - 85 D CA 54.185 - 85 D CB 41.634 - 85 D N 121.113 - 86 F HN 8.196 - 86 F C 176.467 - 86 F CA 57.905 - 86 F CB 39.767 - 86 F N 121.364 - 87 S HN 8.360 - 87 S C 175.465 - 87 S CA 58.774 - 87 S CB 64.256 - 87 S N 117.756 - 88 G HN 8.090 - 88 G C 174.412 - 88 G CA 45.618 - 88 G N 111.145 - 89 K HN 8.172 - 89 K C 177.400 - 89 K CA 56.657 - 89 K CB 33.515 - 89 K N 121.446 - 90 T HN 8.207 - 90 T C 175.119 - 90 T CA 61.959 - 90 T CB 70.206 - 90 T N 116.109 - 91 V HN 8.096 - 91 V C 176.094 - 91 V CA 62.096 - 91 V CB 33.137 - 91 V N 122.534 - 92 A HN 8.258 - 92 A C 177.719 - 92 A CA 52.391 - 92 A CB 19.723 - 92 A N 127.883 - 93 L HN 8.095 - 93 L C 177.486 - 93 L CA 55.318 - 93 L CB 42.800 - 93 L N 122.472 - 94 F HN 8.138 - 94 F C 176.793 - 94 F CA 57.656 - 94 F CB 40.057 - 94 F N 120.251 - 95 G HN 8.393 - 95 G C 174.593 - 95 G CA 45.638 - 95 G N 110.825 - 96 L HN 8.148 - 96 L C 178.496 - 96 L CA 55.578 - 96 L CB 42.641 - 96 L N 122.065 - 97 G HN 8.431 - 97 G C 174.523 - 97 G CA 45.630 - 97 G N 109.930 - 98 D HN 8.261 - 98 D C 176.821 - 98 D CA 54.460 - 98 D CB 41.637 - 98 D N 121.083 - 99 Q HN 8.337 - 99 Q C 176.417 - 99 Q CA 56.110 - 99 Q CB 29.649 - 99 Q N 120.439 - 100 V HN 8.008 - 100 V C 176.936 - 100 V CA 62.481 - 100 V CB 33.041 - 100 V N 120.473 - 101 G HN 8.309 - 101 G C 173.774 - 101 G CA 45.215 - 101 G N 112.520 - 102 Y HN 8.082 - 102 Y C 174.636 - 102 Y CA 56.157 - 102 Y CB 38.484 - 102 Y N 121.224 - 103 P C 177.390 - 103 P CA 63.372 - 103 P CB 32.189 - 104 E HN 8.554 - 104 E C 176.871 - 104 E CA 57.288 - 104 E CB 30.241 - 104 E N 121.351 - 105 N HN 8.345 - 105 N C 175.608 - 105 N CA 53.305 - 105 N CB 39.197 - 105 N N 118.880 - 106 Y HN 8.060 - 106 Y C 176.386 - 106 Y CA 58.478 - 106 Y CB 38.955 - 106 Y N 120.967 - 107 L HN 8.091 - 107 L C 177.663 - 107 L CA 55.525 - 107 L CB 42.451 - 107 L N 123.037 - 108 D HN 8.185 - 108 D C 176.583 - 108 D CA 54.489 - 108 D CB 41.568 - 108 D N 121.059 - 109 A HN 8.093 - 109 A C 178.280 - 109 A CA 52.940 - 109 A CB 19.740 - 109 A N 123.889 - 110 L HN 8.126 - 110 L C 178.502 - 110 L CA 55.668 - 110 L CB 42.539 - 110 L N 121.052 - 111 G HN 8.264 - 111 G C 174.637 - 111 G CA 45.651 - 111 G N 109.450 - 112 E HN 8.216 - 112 E C 177.013 - 112 E CA 56.585 - 112 E CB 30.598 - 112 E N 121.026 - 113 L HN 8.190 - 113 L C 177.538 - 113 L CA 55.550 - 113 L CB 42.544 - 113 L N 122.963 - 114 Y HN 8.087 - 114 Y C 176.423 - 114 Y CA 57.978 - 114 Y CB 39.149 - 114 Y N 120.749 - 115 S HN 8.120 - 115 S C 174.550 - 115 S CA 58.233 - 115 S CB 64.052 - 115 S N 117.260 - 116 F HN 8.140 - 116 F C 176.075 - 116 F CA 58.271 - 116 F CB 39.957 - 116 F N 122.802 - 117 F HN 8.141 - 117 F C 176.233 - 117 F CA 57.949 - 117 F CB 39.951 - 117 F N 121.092 - 118 K HN 8.176 - 118 K C 176.545 - 118 K CA 56.664 - 118 K CB 33.341 - 118 K N 122.913 - 119 D HN 8.278 - 119 D C 176.774 - 119 D CA 54.378 - 119 D CB 41.624 - 119 D N 121.837 - 120 R HN 8.283 - 120 R C 177.300 - 120 R CA 56.645 - 120 R CB 30.947 - 120 R N 121.858 - 121 G HN 8.432 - 121 G C 174.259 - 121 G CA 45.512 - 121 G N 109.868 - 122 A HN 8.083 - 122 A C 178.191 - 122 A CA 52.540 - 122 A CB 19.820 - 122 A N 124.084 - 123 K HN 8.287 - 123 K C 176.935 - 123 K CA 56.645 - 123 K CB 33.137 - 123 K N 121.664 - 124 I HN 8.172 - 124 I C 177.750 - 124 I CA 61.148 - 124 I CB 38.750 - 124 I N 123.422 - 125 V HN 8.150 - 125 V C 176.915 - 125 V CA 62.389 - 125 V CB 33.085 - 125 V N 124.856 - 126 G HN 8.314 - 126 G C 174.442 - 126 G CA 45.365 - 126 G N 113.116 - 127 S HN 8.124 - 127 S C 174.914 - 127 S CA 58.379 - 127 S CB 64.042 - 127 S N 116.139 - 128 W HN 8.177 - 128 W C 176.809 - 128 W CA 57.640 - 128 W CB 30.042 - 128 W N 123.291 - 129 S HN 8.136 - 129 S C 175.301 - 129 S CA 58.332 - 129 S CB 64.200 - 129 S N 117.082 - 130 T HN 8.129 - 130 T C 174.987 - 130 T CA 61.892 - 130 T CB 69.936 - 130 T N 115.332 - 131 D HN 8.322 - 131 D C 177.042 - 131 D CA 54.598 - 131 D CB 41.696 - 131 D N 122.338 - 132 G HN 8.211 - 132 G C 174.350 - 132 G CA 45.596 - 132 G N 109.195 - 133 Y HN 8.062 - 133 Y C 176.540 - 133 Y CA 58.156 - 133 Y CB 39.218 - 133 Y N 120.608 - 134 E HN 8.406 - 134 E C 176.549 - 134 E CA 56.829 - 134 E CB 30.401 - 134 E N 122.828 - 135 F HN 8.040 - 135 F C 176.356 - 135 F CA 57.898 - 135 F CB 39.733 - 135 F N 120.739 - 136 E HN 8.364 - 136 E C 176.826 - 136 E CA 56.548 - 136 E CB 30.802 - 136 E N 122.554 - 137 S HN 8.292 - 137 S C 175.305 - 137 S CA 58.389 - 137 S CB 64.175 - 137 S N 117.100 - 138 S HN 8.409 - 138 S C 175.120 - 138 S CA 58.766 - 138 S CB 64.083 - 138 S N 118.518 - 139 E HN 8.390 - 139 E C 176.641 - 139 E CA 56.607 - 139 E CB 30.553 - 139 E N 122.736 - 140 A HN 8.190 - 140 A C 178.035 - 140 A CA 52.692 - 140 A CB 19.697 - 140 A N 124.819 - 141 V HN 8.000 - 141 V C 176.715 - 141 V CA 62.404 - 141 V CB 32.929 - 141 V N 119.985 - 142 V HN 8.119 - 142 V C 176.233 - 142 V CA 62.262 - 142 V CB 33.072 - 142 V N 123.620 - 143 D HN 8.389 - 143 D C 177.019 - 143 D CA 54.481 - 143 D CB 41.739 - 143 D N 124.569 - 144 G HN 8.250 - 144 G C 174.435 - 144 G CA 45.651 - 144 G N 109.435 - 145 K HN 8.105 - 145 K C 176.801 - 145 K CA 56.826 - 145 K CB 33.429 - 145 K N 121.362 - 146 F HN 8.305 - 146 F C 176.287 - 146 F CA 57.699 - 146 F CB 39.667 - 146 F N 121.495 - 147 V HN 7.984 - 147 V C 176.758 - 147 V CA 62.393 - 147 V CB 33.093 - 147 V N 122.076 - 148 G HN 8.065 - 148 G C 174.269 - 148 G CA 45.548 - 148 G N 112.426 - 149 L HN 8.083 - 149 L C 177.678 - 149 L CA 55.318 - 149 L CB 42.800 - 149 L N 122.428 - 150 A HN 8.352 - 150 A C 178.069 - 150 A CA 52.607 - 150 A CB 19.379 - 150 A N 125.479 - 151 L HN 8.134 - 151 L C 177.608 - 151 L CA 55.497 - 151 L CB 42.683 - 151 L N 121.826 - 152 D HN 8.389 - 152 D C 176.735 - 152 D CA 54.242 - 152 D CB 41.224 - 152 D N 121.221 - 153 L HN 8.047 - 153 L C 177.784 - 153 L CA 55.481 - 153 L CB 42.523 - 153 L N 122.315 - 154 D HN 8.354 - 154 D C 176.663 - 154 D CA 54.515 - 154 D CB 41.518 - 154 D N 120.712 - 155 N HN 8.290 - 155 N C 175.991 - 155 N CA 53.465 - 155 N CB 39.230 - 155 N N 119.334 - 156 Q HN 8.388 - 156 Q C 176.698 - 156 Q CA 56.275 - 156 Q CB 29.603 - 156 Q N 120.613 - 157 S HN 8.308 - 157 S C 175.586 - 157 S CA 58.678 - 157 S CB 64.083 - 157 S N 116.788 - 158 G HN 8.429 - 158 G C 174.571 - 158 G CA 45.614 - 158 G N 111.444 - 159 K HN 8.188 - 159 K C 177.498 - 159 K CA 56.657 - 159 K CB 33.515 - 159 K N 121.393 - 160 T HN 8.183 - 160 T C 174.823 - 160 T CA 61.836 - 160 T CB 70.137 - 160 T N 115.195 - 161 D HN 8.421 - 161 D C 176.652 - 161 D CA 54.437 - 161 D CB 41.602 - 161 D N 123.314 - 162 E HN 8.356 - 162 E C 177.017 - 162 E CA 56.749 - 162 E CB 30.589 - 162 E N 121.714 - 163 R HN 8.365 - 163 R C 177.022 - 163 R CA 56.548 - 163 R CB 30.802 - 163 R N 122.467 - 164 V HN 8.037 - 164 V C 176.392 - 164 V CA 62.300 - 164 V CB 33.020 - 164 V N 121.330 - 165 A HN 8.223 - 165 A C 178.211 - 165 A CA 52.629 - 165 A CB 19.290 - 165 A N 127.636 - 166 A HN 8.214 - 166 A C 178.357 - 166 A CA 53.430 - 166 A CB 19.398 - 166 A N 123.776 - 167 W HN 7.867 - 167 W C 176.834 - 167 W CA 57.718 - 167 W CB 29.433 - 167 W N 119.007 - 168 L HN 7.756 - 168 L C 177.459 - 168 L CA 55.140 - 168 L CB 42.566 - 168 L N 123.186 - 169 A HN 7.957 - 169 A C 178.230 - 169 A CA 52.793 - 169 A CB 19.643 - 169 A N 124.170 - 170 Q HN 8.194 - 170 Q C 176.386 - 170 Q CA 56.117 - 170 Q CB 29.736 - 170 Q N 119.598 - 171 I HN 7.962 - 171 I C 176.051 - 171 I CA 61.007 - 171 I CB 39.135 - 171 I N 121.364 - 172 A HN 8.277 - 172 A C 175.891 - 172 A CB 18.592 - 172 A N 128.942 - 173 P C 177.354 - 173 P CA 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0.34173124217 W -129 0.437749008694 S -130 0.556048024567 T -131 0.699737670822 D -132 0.638028954252 G -133 0.541421532253 Y -134 0.493655097375 E -135 0.460025463388 F -136 0.448876988177 E -137 0.424672443004 S -138 0.428504079391 S -139 0.457806638226 E -140 0.444141694079 A -141 0.510206702634 V -142 0.570049999809 V -143 0.693696126183 D -144 0.58115565659 G -145 0.463709124946 K -146 0.376387153236 F -147 0.354137699484 V -148 0.309916733405 G -149 0.234958931243 L -150 0.283253040494 A -151 0.388282380782 L -152 0.650919840993 D -153 0.680945784119 L -154 0.69355330945 D -155 0.510367161399 N -156 0.38355092819 Q -157 0.289311420135 S -158 0.260720276591 G -159 0.342226121012 K -160 0.460523763546 T -161 0.669312343331 D -162 0.626225242094 E -163 0.538989376154 R -164 0.47784251265 V -165 0.467411253178 A -166 0.482503883936 A -167 0.466912609024 W -168 0.436764877779 L -169 0.389967099792 A -170 0.359873571799 Q -171 0.338107101643 I -172 0.383487178625 A -173 0.443160985231 P -174 0.523050429506 E -175 0.462325303973 F -176 0.367705696239 G -177 0.305389443275 L - -pH -6.00 diff --git a/train_model/shifts/15498.tab b/train_model/shifts/15498.tab deleted file mode 100644 index 8d9422d..0000000 --- a/train_model/shifts/15498.tab +++ /dev/null @@ -1,1025 +0,0 @@ - -DATA SEQUENCE AASRRLMKEL EEIRKSGMKN FRNIQVDEAN LLTWQGLIVP DNPPYDKGAF -DATA SEQUENCE RIEINFPAEY PFKPPKITFK TKIYHPNIDE KGQVCLPVIS AENWKPATKT -DATA SEQUENCE DQVIQSLIAL VNDPQPEHPL RADLAEEYSK DRKKFSKNAE EFTKKYGEKR -DATA SEQUENCE PVD - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 A C 177.654 - 2 A CA 53.179 - 2 A CB 19.609 - 3 S HN 8.371 - 3 S HA 4.050 - 3 S C 175.635 - 3 S CA 60.211 - 3 S CB 63.232 - 3 S N 114.618 - 4 R HN 8.365 - 4 R HA 4.154 - 4 R C 178.662 - 4 R CA 59.073 - 4 R CB 29.651 - 4 R CG 27.437 - 4 R N 123.512 - 5 R HN 8.016 - 5 R HA 4.243 - 5 R C 178.162 - 5 R CA 58.790 - 5 R CB 29.717 - 5 R N 120.310 - 6 L HN 8.216 - 6 L HA 4.122 - 6 L C 178.760 - 6 L CA 58.259 - 6 L CB 42.584 - 6 L CG 27.508 - 6 L N 119.338 - 7 M HN 8.144 - 7 M HA 4.166 - 7 M C 178.854 - 7 M CA 58.795 - 7 M CB 32.485 - 7 M N 117.081 - 8 K HN 7.764 - 8 K HA 4.225 - 8 K C 179.158 - 8 K CA 58.881 - 8 K CB 31.999 - 8 K CG 24.812 - 8 K N 120.511 - 9 E HN 8.647 - 9 E HA 4.192 - 9 E C 179.291 - 9 E CA 60.744 - 9 E CB 30.473 - 9 E CG 38.414 - 9 E N 119.534 - 10 L HN 8.534 - 10 L HA 3.882 - 10 L C 178.159 - 10 L CA 57.672 - 10 L CB 41.246 - 10 L CG 26.122 - 10 L N 120.670 - 11 E HN 7.893 - 11 E HA 3.983 - 11 E C 179.433 - 11 E CA 59.459 - 11 E CB 29.626 - 11 E CG 36.267 - 11 E N 118.824 - 12 E HN 8.194 - 12 E HA 4.030 - 12 E C 179.595 - 12 E CA 59.535 - 12 E CB 29.599 - 12 E CG 36.766 - 12 E N 117.845 - 13 I HN 8.493 - 13 I HA 4.034 - 13 I C 180.113 - 13 I CA 65.004 - 13 I CB 37.924 - 13 I N 121.701 - 14 R HN 8.492 - 14 R HA 4.037 - 14 R C 178.405 - 14 R CA 59.744 - 14 R CB 30.391 - 14 R CG 28.589 - 14 R N 121.331 - 15 K HN 7.805 - 15 K HA 4.313 - 15 K C 177.703 - 15 K CA 57.588 - 15 K CB 32.845 - 15 K CG 25.146 - 15 K N 117.469 - 17 G HN 8.162 - 17 G HA2 3.987 - 17 G C 174.704 - 17 G CA 46.373 - 17 G N 110.636 - 18 M HN 8.342 - 18 M HA 4.370 - 18 M C 176.861 - 18 M CA 56.690 - 18 M CB 33.752 - 18 M CG 32.277 - 18 M N 119.308 - 19 K HN 8.691 - 19 K HA 4.226 - 19 K C 177.404 - 19 K CA 57.927 - 19 K CB 32.800 - 19 K CG 24.856 - 19 K N 122.664 - 20 N HN 8.216 - 20 N HA 4.892 - 20 N C 173.682 - 20 N CA 53.768 - 20 N CB 39.232 - 20 N CG 177.042 - 20 N N 112.007 - 21 F HN 7.149 - 21 F C 173.164 - 21 F CA 55.769 - 21 F CB 40.526 - 21 F N 120.502 - 22 R HN 8.916 - 22 R HA 4.644 - 22 R C 173.812 - 22 R CA 53.227 - 22 R CB 34.146 - 22 R CG 26.206 - 22 R N 122.547 - 23 N HN 8.701 - 23 N HA 4.136 - 23 N C 173.718 - 23 N CA 53.444 - 23 N CB 36.133 - 23 N CG 177.894 - 23 N N 117.099 - 24 I HN 7.912 - 24 I HA 4.256 - 24 I C 177.012 - 24 I CA 62.232 - 24 I CB 38.003 - 24 I N 118.323 - 25 Q HN 9.224 - 25 Q HA 4.627 - 25 Q C 174.365 - 25 Q CA 54.756 - 25 Q CB 31.934 - 25 Q CG 33.428 - 25 Q N 130.074 - 26 V HN 8.313 - 26 V HA 4.557 - 26 V C 174.665 - 26 V CA 60.682 - 26 V CB 35.209 - 26 V N 122.164 - 27 D HN 8.821 - 27 D HA 4.651 - 27 D C 177.116 - 27 D CA 53.701 - 27 D CB 42.026 - 27 D N 126.720 - 28 E HN 8.781 - 28 E HA 3.913 - 28 E C 176.724 - 28 E CA 58.746 - 28 E CB 29.514 - 28 E CG 36.737 - 28 E N 125.789 - 29 A HN 8.456 - 29 A C 178.018 - 29 A CA 53.204 - 29 A CB 19.128 - 29 A N 120.306 - 30 N HN 7.955 - 30 N CA 52.781 - 30 N CB 38.923 - 30 N N 114.793 - 31 L HN 8.584 - 31 L C 175.319 - 31 L CA 56.658 - 31 L CB 41.877 - 31 L CG 25.617 - 31 L N 120.635 - 32 L HN 7.636 - 32 L HA 4.374 - 32 L C 176.687 - 32 L CA 56.387 - 32 L CB 40.254 - 32 L CG 27.689 - 32 L N 112.484 - 33 T HN 7.426 - 33 T HA 3.994 - 33 T C 173.622 - 33 T CA 62.052 - 33 T CB 71.409 - 33 T N 113.808 - 34 W HN 9.655 - 34 W C 175.733 - 34 W CA 53.663 - 34 W CB 32.961 - 34 W N 127.734 - 35 Q HN 8.886 - 35 Q HA 5.654 - 35 Q C 175.052 - 35 Q CA 54.331 - 35 Q CB 33.049 - 35 Q CG 34.212 - 35 Q N 118.936 - 36 G HN 8.194 - 36 G HA2 3.455 - 36 G HA3 4.274 - 36 G C 170.427 - 36 G CA 45.856 - 36 G N 104.021 - 37 L HN 8.654 - 37 L C 176.400 - 37 L CA 53.273 - 37 L CB 45.678 - 37 L N 120.384 - 38 I HN 9.688 - 38 I HA 5.175 - 38 I C 176.368 - 38 I CA 59.401 - 38 I CB 38.152 - 38 I N 124.371 - 39 V HN 8.667 - 39 V CB 32.416 - 39 V N 129.062 - 40 P HA 4.511 - 40 P C 176.595 - 40 P CA 63.335 - 40 P CB 33.287 - 40 P CG 28.791 - 41 D HN 9.111 - 41 D HA 4.929 - 41 D C 175.980 - 41 D CA 55.370 - 41 D CB 43.334 - 41 D N 119.005 - 42 N HN 7.813 - 42 N HA 5.493 - 42 N C 176.124 - 42 N CA 50.595 - 42 N CB 39.887 - 42 N N 116.575 - 44 P HA 4.760 - 44 P C 175.279 - 44 P CA 63.935 - 44 P CB 33.560 - 44 P CG 24.402 - 45 Y HN 8.054 - 45 Y C 174.446 - 45 Y CA 58.819 - 45 Y CB 39.948 - 45 Y N 121.617 - 46 D HN 8.142 - 46 D HA 4.350 - 46 D C 176.202 - 46 D CA 55.125 - 46 D CB 39.092 - 46 D N 116.118 - 47 K HN 8.034 - 47 K HA 4.526 - 47 K C 176.543 - 47 K CA 55.044 - 47 K CB 31.242 - 47 K CG 25.300 - 47 K N 115.668 - 48 G HN 7.752 - 48 G HA2 3.252 - 48 G HA3 4.561 - 48 G C 169.503 - 48 G CA 44.451 - 48 G N 107.269 - 49 A HN 7.689 - 49 A C 174.437 - 49 A CA 50.397 - 49 A CB 22.815 - 49 A N 118.459 - 50 F HN 8.811 - 50 F C 173.836 - 50 F CA 57.568 - 50 F CB 43.216 - 50 F N 115.370 - 51 R HN 10.035 - 51 R HA 4.866 - 51 R C 176.260 - 51 R CA 56.387 - 51 R CB 31.076 - 51 R CG 27.893 - 51 R N 126.710 - 52 I HN 8.943 - 52 I HA 5.051 - 52 I C 173.585 - 52 I CA 58.687 - 52 I CB 42.447 - 52 I N 117.987 - 53 E HN 8.994 - 53 E HA 5.289 - 53 E C 174.457 - 53 E CA 54.683 - 53 E CB 34.626 - 53 E CG 37.801 - 53 E N 121.591 - 54 I HN 9.404 - 54 I HA 4.459 - 54 I C 174.011 - 54 I CA 59.861 - 54 I CB 39.615 - 54 I N 125.859 - 55 N HN 8.724 - 55 N HA 5.488 - 55 N C 174.192 - 55 N CA 52.035 - 55 N CB 41.968 - 55 N CG 176.503 - 55 N N 123.910 - 56 F HN 9.637 - 56 F CA 55.735 - 56 F CB 39.292 - 56 F N 126.890 - 57 P HA 4.619 - 57 P C 176.789 - 57 P CA 61.915 - 57 P CB 31.473 - 57 P CG 27.775 - 58 A HN 8.856 - 58 A HA 4.042 - 58 A C 179.451 - 58 A CA 55.239 - 58 A CB 17.965 - 58 A N 123.520 - 59 E HN 8.716 - 59 E HA 4.407 - 59 E C 176.667 - 59 E CA 57.050 - 59 E CB 29.477 - 59 E CG 36.929 - 59 E N 111.571 - 60 Y HN 8.114 - 60 Y CA 58.301 - 60 Y CB 39.115 - 60 Y N 123.644 - 61 P C 174.969 - 61 P CA 63.834 - 61 P CB 33.221 - 61 P CG 24.317 - 62 F HN 9.264 - 62 F C 175.394 - 62 F CA 60.879 - 62 F CB 38.174 - 62 F N 125.794 - 63 K HN 7.026 - 63 K CA 52.649 - 63 K CB 35.945 - 63 K N 117.271 - 65 P HA 4.363 - 65 P C 174.188 - 65 P CA 61.443 - 65 P CB 32.093 - 65 P CG 25.552 - 66 K HN 7.944 - 66 K HA 4.492 - 66 K C 175.415 - 66 K CA 54.944 - 66 K CB 35.623 - 66 K CG 24.704 - 66 K N 117.204 - 67 I HN 8.481 - 67 I HA 4.750 - 67 I C 174.044 - 67 I CA 60.266 - 67 I CB 40.439 - 67 I N 124.523 - 68 T HN 8.700 - 68 T C 174.411 - 68 T CA 60.521 - 68 T CB 72.186 - 68 T N 120.459 - 69 F HN 10.441 - 69 F C 175.879 - 69 F CA 59.123 - 69 F CB 38.837 - 69 F N 126.949 - 70 K HN 9.048 - 70 K HA 4.420 - 70 K C 176.491 - 70 K CA 54.937 - 70 K CB 31.341 - 70 K CG 23.793 - 70 K N 123.633 - 71 T HN 7.491 - 71 T HA 4.110 - 71 T C 174.085 - 71 T CA 62.466 - 71 T CB 71.359 - 71 T N 118.910 - 72 K HN 9.011 - 72 K HA 4.238 - 72 K C 175.144 - 72 K CA 57.994 - 72 K CB 33.379 - 72 K CG 25.203 - 72 K N 126.852 - 73 I HN 8.024 - 73 I HA 4.807 - 73 I C 171.322 - 73 I CA 59.598 - 73 I CB 41.070 - 73 I N 118.967 - 74 Y HN 8.454 - 74 Y C 172.850 - 74 Y CA 57.206 - 74 Y CB 37.966 - 74 Y N 132.054 - 75 H HN 8.660 - 75 H CA 55.262 - 75 H CB 36.707 - 75 H N 128.749 - 76 P HA 4.332 - 76 P C 177.160 - 76 P CA 64.594 - 76 P CB 32.616 - 76 P CG 26.669 - 77 N HN 11.381 - 77 N C 170.493 - 77 N CA 54.910 - 77 N CB 40.986 - 77 N N 118.840 - 78 I HN 7.277 - 78 I HA 5.016 - 78 I C 175.672 - 78 I CA 59.878 - 78 I CB 41.730 - 78 I N 120.491 - 79 D HN 8.656 - 79 D HA 4.497 - 79 D C 177.964 - 79 D CA 52.805 - 79 D CB 41.395 - 79 D N 125.329 - 80 E HN 9.157 - 80 E HA 4.186 - 80 E C 177.239 - 80 E CA 58.978 - 80 E CB 29.821 - 80 E CG 37.745 - 80 E N 116.101 - 81 K HN 8.141 - 81 K HA 4.477 - 81 K C 176.746 - 81 K CA 55.785 - 81 K CB 32.318 - 81 K CG 25.341 - 81 K N 118.568 - 82 G HN 8.155 - 82 G HA2 3.623 - 82 G HA3 4.759 - 82 G C 174.639 - 82 G CA 46.284 - 82 G N 109.582 - 83 Q HN 8.692 - 83 Q HA 4.513 - 83 Q C 174.281 - 83 Q CA 55.937 - 83 Q CB 29.040 - 83 Q CG 35.153 - 83 Q N 120.583 - 84 V HN 8.207 - 84 V HA 4.689 - 84 V C 174.391 - 84 V CA 59.430 - 84 V CB 35.515 - 84 V N 117.570 - 85 C HN 8.242 - 85 C C 171.844 - 85 C CA 57.617 - 85 C CB 26.524 - 85 C N 127.660 - 86 L HN 7.717 - 86 L HA 4.930 - 86 L CA 51.112 - 86 L CB 44.555 - 86 L N 126.403 - 87 P HA 4.193 - 87 P C 178.985 - 87 P CA 66.621 - 87 P CB 31.754 - 87 P CG 27.039 - 88 V HN 7.941 - 88 V HA 4.153 - 88 V C 174.990 - 88 V CA 64.461 - 88 V CB 31.574 - 88 V N 114.186 - 89 I HN 7.416 - 89 I HA 5.069 - 89 I C 175.163 - 89 I CA 60.342 - 89 I CB 37.059 - 89 I N 107.376 - 90 S HN 7.788 - 90 S C 175.814 - 90 S CA 58.432 - 90 S CB 64.083 - 90 S N 118.495 - 91 A HN 9.026 - 91 A C 179.747 - 91 A CA 55.871 - 91 A CB 18.315 - 91 A N 126.579 - 92 E HN 9.001 - 92 E HA 4.180 - 92 E C 176.912 - 92 E CA 58.772 - 92 E CB 29.168 - 92 E CG 36.207 - 92 E N 114.518 - 93 N HN 7.487 - 93 N HA 4.923 - 93 N C 175.852 - 93 N CA 52.762 - 93 N CB 40.243 - 93 N N 115.087 - 94 W HN 7.928 - 94 W C 175.167 - 94 W CA 58.379 - 94 W CB 29.979 - 94 W N 121.771 - 95 K HN 6.674 - 95 K CA 51.575 - 95 K CB 33.589 - 95 K N 126.478 - 96 P HA 4.158 - 96 P C 175.516 - 96 P CA 64.230 - 96 P CB 32.081 - 96 P CG 27.405 - 97 A HN 7.158 - 97 A C 177.860 - 97 A CA 52.711 - 97 A CB 18.898 - 97 A N 116.038 - 98 T HN 7.505 - 98 T C 172.435 - 98 T CA 64.331 - 98 T CB 68.414 - 98 T N 117.943 - 99 K HN 8.195 - 99 K HA 4.734 - 99 K C 178.508 - 99 K CA 55.237 - 99 K CB 34.399 - 99 K CG 25.384 - 99 K N 125.201 - 100 T HN 9.641 - 100 T C 176.343 - 100 T CA 67.799 - 100 T CB 68.249 - 100 T N 119.928 - 101 D HN 9.358 - 101 D C 177.707 - 101 D CA 58.051 - 101 D CB 39.243 - 101 D N 121.160 - 102 Q HN 7.484 - 102 Q HA 4.088 - 102 Q C 179.735 - 102 Q CA 58.486 - 102 Q CB 28.508 - 102 Q CG 34.272 - 102 Q N 121.035 - 103 V HN 7.733 - 103 V HA 3.375 - 103 V C 177.388 - 103 V CA 67.235 - 103 V CB 31.290 - 103 V N 122.039 - 104 I HN 8.472 - 104 I HA 3.370 - 104 I C 177.959 - 104 I CA 63.295 - 104 I CB 35.945 - 104 I N 118.549 - 105 Q HN 8.365 - 105 Q HA 3.988 - 105 Q C 179.777 - 105 Q CA 59.693 - 105 Q CB 28.094 - 105 Q CG 34.060 - 105 Q N 118.878 - 106 S HN 8.089 - 106 S HA 4.056 - 106 S C 176.461 - 106 S CA 62.357 - 106 S CB 63.228 - 106 S N 116.496 - 107 L HN 8.282 - 107 L HA 4.064 - 107 L C 177.702 - 107 L CA 57.663 - 107 L CB 41.319 - 107 L CG 26.879 - 107 L N 124.627 - 108 I HN 8.581 - 108 I HA 3.387 - 108 I C 177.478 - 108 I CA 65.365 - 108 I CB 37.592 - 108 I N 120.167 - 109 A HN 7.897 - 109 A HA 4.236 - 109 A C 179.514 - 109 A CA 55.175 - 109 A CB 17.795 - 109 A N 120.804 - 110 L HN 7.575 - 110 L HA 4.192 - 110 L C 178.906 - 110 L CA 56.797 - 110 L CB 42.447 - 110 L CG 26.590 - 110 L N 120.247 - 111 V HN 8.031 - 111 V HA 3.039 - 111 V C 175.242 - 111 V CA 67.212 - 111 V CB 30.972 - 111 V N 119.411 - 112 N HN 7.867 - 112 N C 176.267 - 112 N CA 55.382 - 112 N CB 39.647 - 112 N N 111.550 - 113 D HN 8.011 - 113 D CA 51.906 - 113 D CB 42.423 - 113 D N 118.579 - 114 P HA 3.933 - 114 P C 173.966 - 114 P CA 62.774 - 114 P CB 31.685 - 115 Q HN 8.491 - 115 Q HA 4.850 - 115 Q CA 51.956 - 115 Q CB 29.661 - 115 Q CG 32.969 - 115 Q N 118.866 - 116 P C 175.063 - 116 P CA 64.419 - 116 P CB 32.371 - 116 P CG 27.313 - 117 E HN 8.958 - 117 E HA 4.032 - 117 E C 176.379 - 117 E CA 58.201 - 117 E CB 29.008 - 117 E CG 36.346 - 117 E N 118.025 - 118 H HN 7.174 - 118 H CA 52.887 - 118 H CB 29.295 - 118 H N 115.239 - 119 P HA 4.276 - 119 P C 176.866 - 119 P CA 63.125 - 119 P CB 33.195 - 120 L HN 8.344 - 120 L HA 4.565 - 120 L C 177.288 - 120 L CA 55.599 - 120 L CB 44.114 - 120 L CG 25.931 - 120 L N 116.588 - 121 R HN 7.702 - 121 R CA 54.864 - 121 R CB 31.791 - 121 R N 118.818 - 122 A HA 3.820 - 122 A C 179.268 - 122 A CA 55.753 - 122 A CB 18.313 - 123 D HN 9.273 - 123 D C 179.501 - 123 D CA 56.028 - 123 D CB 37.432 - 123 D N 117.388 - 124 L HN 7.547 - 124 L HA 4.169 - 124 L C 178.823 - 124 L CA 58.175 - 124 L CB 42.308 - 124 L CG 29.964 - 124 L N 123.209 - 125 A HN 8.020 - 125 A HA 3.710 - 125 A C 178.673 - 125 A CA 55.639 - 125 A CB 18.597 - 125 A N 121.691 - 126 E HN 7.892 - 126 E HA 4.085 - 126 E C 177.840 - 126 E CA 59.428 - 126 E CB 29.406 - 126 E CG 36.112 - 126 E N 119.314 - 127 E HN 7.788 - 127 E HA 4.029 - 127 E C 177.267 - 127 E CA 60.103 - 127 E CB 31.934 - 127 E CG 37.646 - 127 E N 121.214 - 128 Y HN 8.510 - 128 Y C 176.364 - 128 Y CA 62.399 - 128 Y CB 38.688 - 128 Y N 117.030 - 129 S HN 7.840 - 129 S C 176.217 - 129 S CA 61.159 - 129 S CB 63.775 - 129 S N 110.605 - 130 K HN 8.486 - 130 K HA 4.324 - 130 K C 177.070 - 130 K CA 57.543 - 130 K CB 33.731 - 130 K CG 25.489 - 130 K N 119.371 - 131 D HN 8.568 - 131 D HA 4.792 - 131 D C 174.399 - 131 D CA 52.682 - 131 D CB 40.680 - 131 D N 122.010 - 132 R HN 8.499 - 132 R HA 3.888 - 132 R C 178.993 - 132 R CA 58.695 - 132 R CB 29.479 - 132 R CG 26.411 - 132 R N 124.519 - 133 K HN 8.440 - 133 K HA 4.124 - 133 K C 179.141 - 133 K CA 59.848 - 133 K CB 31.891 - 133 K CG 25.268 - 133 K N 118.503 - 134 K HN 7.564 - 134 K HA 3.978 - 134 K C 178.118 - 134 K CA 59.412 - 134 K CB 32.907 - 134 K CG 24.828 - 134 K N 123.558 - 135 F HN 8.516 - 135 F HA 4.522 - 135 F C 177.081 - 135 F CA 61.775 - 135 F CB 39.635 - 135 F N 118.844 - 137 K HN 7.697 - 137 K HA 4.119 - 137 K C 178.856 - 137 K CA 59.204 - 137 K CB 32.046 - 137 K CG 24.472 - 137 K N 122.583 - 138 N HN 8.130 - 138 N C 178.278 - 138 N CA 55.471 - 138 N CB 37.856 - 138 N N 118.886 - 139 A HN 8.957 - 139 A C 180.869 - 139 A CA 55.310 - 139 A CB 18.518 - 139 A N 124.017 - 140 E HN 8.753 - 140 E HA 4.219 - 140 E C 179.301 - 140 E CA 60.298 - 140 E CB 29.752 - 140 E CG 37.020 - 140 E N 123.196 - 141 E HN 8.106 - 141 E HA 4.029 - 141 E C 178.965 - 141 E CA 59.548 - 141 E CB 29.172 - 141 E CG 36.237 - 141 E N 119.994 - 142 F HN 8.389 - 142 F C 179.771 - 142 F CA 62.130 - 142 F CB 39.432 - 142 F N 121.817 - 143 T HN 8.796 - 143 T HA 4.700 - 143 T C 176.630 - 143 T CA 67.418 - 143 T CB 68.740 - 143 T N 120.315 - 144 K HN 8.095 - 144 K HA 3.932 - 144 K C 178.340 - 144 K CA 59.810 - 144 K CB 32.382 - 144 K CG 25.405 - 144 K N 121.684 - 145 K HN 7.788 - 145 K HA 3.847 - 145 K C 177.943 - 145 K CA 59.111 - 145 K CB 33.441 - 145 K CG 24.926 - 145 K N 117.193 - 146 Y HN 7.920 - 146 Y C 176.227 - 146 Y CA 57.927 - 146 Y CB 40.630 - 146 Y N 112.818 - 147 G HN 8.209 - 147 G HA2 3.993 - 147 G HA3 3.674 - 147 G C 174.139 - 147 G CA 45.127 - 147 G N 108.254 - 148 E HN 8.151 - 148 E HA 4.466 - 148 E C 176.915 - 148 E CA 54.900 - 148 E CB 29.441 - 148 E CG 35.450 - 148 E N 117.566 - 149 K HN 8.307 - 149 K HA 4.137 - 149 K C 176.866 - 149 K CA 56.291 - 149 K CB 32.329 - 149 K CG 24.835 - 149 K N 120.430 - 150 R HN 8.485 - 150 R CA 53.992 - 150 R CB 30.290 - 150 R N 123.961 - 151 P HA 4.440 - 151 P C 176.280 - 151 P CA 62.845 - 151 P CB 32.029 - 151 P CG 27.568 - 152 V HN 8.243 - 152 V HA 4.164 - 152 V C 175.089 - 152 V CA 62.027 - 152 V CB 32.692 - 152 V N 119.018 - 153 D HN 7.966 - 153 D CA 55.530 - 153 D CB 42.308 - 153 D N 128.620 - -S2 -2 0.734172890417 A -3 0.758296287479 S -4 0.801749924954 R -5 0.832019258679 R -6 0.848625289456 L -7 0.86675367555 M -8 0.87351542509 K -9 0.88432967948 E -10 0.885818282146 L -11 0.895688388922 E -12 0.896353077127 E -13 0.884333107801 I -14 0.845414314309 R -15 0.755515794366 K -17 0.588020523518 G -18 0.600705876473 M -19 0.677864506881 K -20 0.78484148315 N -21 0.850660025799 F -22 0.854277762787 R -23 0.82838039616 N -24 0.807463844334 I -25 0.811938428982 Q -26 0.829053115993 V -27 0.832464848532 D -28 0.82241326031 E -29 0.793677353149 A -30 0.782891449633 N -31 0.771066961621 L -32 0.802778503421 L -33 0.840255419072 T -34 0.890952054388 W -35 0.903900578688 Q -36 0.897641701064 G -37 0.886057049654 L -38 0.863770530534 I -39 0.832668929472 V -40 0.816644630516 P -41 0.826969188863 D -42 0.847710389061 N -44 0.820878564748 P -45 0.807898299036 Y -46 0.828802297988 D -47 0.857461393518 K -48 0.889136712614 G -49 0.893529018643 A -50 0.892360192883 F -51 0.891786007246 R -52 0.900933938287 I -53 0.896300526348 E -54 0.87930490285 I -55 0.851935830629 N -56 0.83831048071 F -57 0.829922518225 P -58 0.826688757888 A -59 0.807712667841 E -60 0.798902518742 Y -61 0.799678784079 P -62 0.820256952428 NONE -63 0.837953618162 K -65 0.851339863151 P -66 0.846528384152 K -67 0.842986355865 I -68 0.815839365473 T -69 0.79307499404 F -70 0.759542501862 K -71 0.778697384364 T -72 0.809803934284 K -73 0.870110426479 I -74 0.874277762331 Y -75 0.880936460796 H -76 0.876025943191 P -77 0.887340817156 N -78 0.874576284205 I -79 0.842465418396 D -80 0.815339391995 E -81 0.778597502022 K -82 0.789763890656 G -83 0.802602645312 Q -84 0.852408272173 V -85 0.867907252334 C -86 0.871507495795 L -87 0.870156664791 P -88 0.865985446259 V -89 0.8765818035 I -90 0.865634595248 S -91 0.861076279909 A -92 0.822948372085 E -93 0.803227262729 N -94 0.785178024182 W -95 0.798011442656 K -96 0.812461924253 P -97 0.828416621626 A -98 0.853977971877 T -99 0.877424193762 K -100 0.904554520463 T -101 0.909169059096 D -102 0.909400037402 Q -103 0.908702532403 V -104 0.90805632812 I -105 0.89860880786 Q -106 0.883112685201 S -107 0.868054898324 L -108 0.864299653355 I -109 0.866804346963 A -110 0.878112668695 L -111 0.892864699457 V -112 0.897192495157 N -113 0.88724304555 D -114 0.865520800186 P -115 0.849026949057 Q -116 0.825301439643 P -117 0.795724458986 E -118 0.745998974295 H -119 0.725420708329 P -120 0.742934641633 L -121 0.804517433536 R -122 0.859123011855 A -123 0.881020796165 D -124 0.873362600437 L -125 0.871215179686 A -126 0.867419575091 E -127 0.871625608449 E -128 0.851602740533 Y -129 0.802761814292 S -130 0.762908042773 K -131 0.766162593077 D -132 0.81276786158 R -133 0.857472080287 K -134 0.866625194367 K -135 0.857890714436 F -137 0.855874418569 K -138 0.866516250544 N -139 0.878725300557 A -140 0.893441609997 E -141 0.903550483362 E -142 0.908018425087 F -143 0.905949706555 T -144 0.884502556187 K -145 0.837921285296 K -146 0.753279106149 Y -147 0.660227688151 G -148 0.606212218853 E -149 0.561937043975 K -150 0.543913703157 R -151 0.475990477374 P -152 0.42517514192 V -153 0.385105304507 D - -pH -7.00 diff --git a/train_model/shifts/15501.tab b/train_model/shifts/15501.tab deleted file mode 100644 index b977ad5..0000000 --- a/train_model/shifts/15501.tab +++ /dev/null @@ -1,1495 +0,0 @@ -REMARK 4 M HN 8.596 23.843 13.204 -REMARK 4 M C 174.136 23.843 13.204 -REMARK 4 M CA 56.185 23.843 13.204 -REMARK 4 M CB 33.641 23.843 13.204 -REMARK 4 M N 122.708 23.843 13.204 -REMARK 96 E HN 8.819 23.617 13.204 -REMARK 96 E C 175.954 23.617 13.204 -REMARK 96 E CA 55.123 23.617 13.204 -REMARK 96 E CB 31.340 23.617 13.204 -REMARK 96 E N 122.097 23.617 13.204 -REMARK 97 D HN 8.497 30.900 13.204 -REMARK 97 D C 176.639 30.900 13.204 -REMARK 97 D CA 55.509 30.900 13.204 -REMARK 97 D CB 40.746 30.900 13.204 -REMARK 97 D N 120.666 30.900 13.204 -REMARK 98 N HN 8.424 33.800 13.204 -REMARK 98 N C 174.534 33.800 13.204 -REMARK 98 N CA 54.005 33.800 13.204 -REMARK 98 N CB 37.440 33.800 13.204 -REMARK 98 N CG 178.092 33.800 13.204 -REMARK 98 N N 118.659 33.800 13.204 -REMARK 99 A HN 7.618 25.070 13.204 -REMARK 99 A C 177.006 25.070 13.204 -REMARK 99 A CA 52.671 25.070 13.204 -REMARK 99 A CB 19.947 25.070 13.204 -REMARK 99 A N 120.855 25.070 13.204 -REMARK 123 D C 174.920 26.127 13.204 -REMARK 123 D CA 53.744 26.127 13.204 -REMARK 123 D CB 40.151 26.127 13.204 -REMARK 124 L HN 7.937 33.287 13.204 -REMARK 124 L C 175.363 33.287 13.204 -REMARK 124 L CA 53.459 33.287 13.204 -REMARK 124 L CB 44.669 33.287 13.204 -REMARK 124 L N 125.135 33.287 13.204 -REMARK 125 D HN 8.261 45.520 13.204 -REMARK 125 D C 175.618 45.520 13.204 -REMARK 125 D CA 53.434 45.520 13.204 -REMARK 125 D CB 41.523 45.520 13.204 -REMARK 125 D N 122.759 45.520 13.204 -REMARK 126 V HN 8.108 53.867 13.204 -REMARK 126 V C 175.830 53.867 13.204 -REMARK 126 V CA 61.753 53.867 13.204 -REMARK 126 V CB 32.816 53.867 13.204 -REMARK 126 V N 121.059 53.867 13.204 -REMARK 127 E HN 8.431 53.697 13.204 -REMARK 127 E C 175.793 53.697 13.204 -REMARK 127 E CA 55.486 53.697 13.204 -REMARK 127 E CB 30.559 53.697 13.204 -REMARK 127 E N 126.905 53.697 13.204 -REMARK 128 Q HN 8.491 53.433 13.204 -REMARK 128 Q C 175.391 53.433 13.204 -REMARK 128 Q CA 55.267 53.433 13.204 -REMARK 128 Q CB 28.254 53.433 13.204 -REMARK 128 Q CG 33.215 53.433 13.204 -REMARK 128 Q N 123.912 53.433 13.204 -REMARK 129 L HN 8.150 58.753 13.204 -REMARK 129 L C 176.543 58.753 13.204 -REMARK 129 L CA 50.473 58.753 13.204 -REMARK 129 L CB 43.012 58.753 13.204 -REMARK 129 L N 126.155 58.753 13.204 -REMARK 130 G HN 8.217 60.377 13.204 -REMARK 130 G C 172.860 60.377 13.204 -REMARK 130 G CA 44.967 60.377 13.204 -REMARK 130 G N 110.209 60.377 13.204 -REMARK 131 I HN 7.962 58.497 13.204 -REMARK 131 I C 174.461 58.497 13.204 -REMARK 131 I CA 57.597 58.497 13.204 -REMARK 131 I CB 38.135 58.497 13.204 -REMARK 131 I N 124.371 58.497 13.204 -REMARK 132 P C 176.456 55.660 13.204 -REMARK 132 P CA 62.633 55.660 13.204 -REMARK 132 P CB 31.518 55.660 13.204 -REMARK 133 E HN 8.245 54.347 13.204 -REMARK 133 E C 175.629 54.347 13.204 -REMARK 133 E CA 56.337 54.347 13.204 -REMARK 133 E CB 29.646 54.347 13.204 -REMARK 133 E N 122.618 54.347 13.204 -REMARK 134 Q HN 7.749 47.053 13.204 -REMARK 134 Q C 173.693 47.053 13.204 -REMARK 134 Q CA 54.215 47.053 13.204 -REMARK 134 Q CB 31.020 47.053 13.204 -REMARK 134 Q CG 32.273 47.053 13.204 -REMARK 134 Q N 121.526 47.053 13.204 -REMARK 135 E HN 7.860 35.810 13.204 -REMARK 135 E C 176.040 35.810 13.204 -REMARK 135 E CA 55.272 35.810 13.204 -REMARK 135 E CB 29.758 35.810 13.204 -REMARK 135 E N 120.871 35.810 13.204 -REMARK 136 Y HN 8.384 23.513 13.204 -REMARK 136 Y C 176.134 23.513 13.204 -REMARK 136 Y CA 59.772 23.513 13.204 -REMARK 136 Y CB 39.361 23.513 13.204 -REMARK 136 Y N 122.781 23.513 13.204 -REMARK 167 K C 176.853 34.027 13.204 -REMARK 167 K CA 59.085 34.027 13.204 -REMARK 167 K CB 31.648 34.027 13.204 -REMARK 168 D HN 8.114 34.357 13.204 -REMARK 168 D C 176.436 34.357 13.204 -REMARK 168 D CA 53.377 34.357 13.204 -REMARK 168 D CB 40.238 34.357 13.204 -REMARK 168 D N 112.186 34.357 13.204 -REMARK 186 S HN 7.965 21.820 13.204 -REMARK 186 S C 173.669 21.820 13.204 -REMARK 186 S CA 58.053 21.820 13.204 -REMARK 186 S CB 64.323 21.820 13.204 -REMARK 186 S N 118.350 21.820 13.204 -REMARK 187 Q HN 8.100 39.767 13.204 -REMARK 187 Q C 176.558 39.767 13.204 -REMARK 187 Q CA 56.593 39.767 13.204 -REMARK 187 Q CB 28.639 39.767 13.204 -REMARK 187 Q CG 33.827 39.767 13.204 -REMARK 187 Q N 121.726 39.767 13.204 -REMARK 188 T HN 8.797 49.480 13.204 -REMARK 188 T C 174.834 49.480 13.204 -REMARK 188 T CA 61.571 49.480 13.204 -REMARK 188 T CB 70.089 49.480 13.204 -REMARK 188 T N 120.455 49.480 13.204 -REMARK 194 E HN 8.656 65.127 13.204 -REMARK 194 E C 177.806 65.127 13.204 -REMARK 194 E CA 59.050 65.127 13.204 -REMARK 194 E CB 29.024 65.127 13.204 -REMARK 194 E N 125.462 65.127 13.204 -REMARK 195 E HN 9.066 61.050 13.204 -REMARK 195 E C 176.410 61.050 13.204 -REMARK 195 E CA 58.008 61.050 13.204 -REMARK 195 E CB 28.415 61.050 13.204 -REMARK 195 E N 117.462 61.050 13.204 -REMARK 196 E HN 7.746 51.237 13.204 -REMARK 196 E C 175.175 51.237 13.204 -REMARK 196 E CA 55.761 51.237 13.204 -REMARK 196 E CB 30.193 51.237 13.204 -REMARK 196 E N 118.275 51.237 13.204 -REMARK 197 A HN 7.323 33.593 13.204 -REMARK 197 A C 176.818 33.593 13.204 -REMARK 197 A CA 52.286 33.593 13.204 -REMARK 197 A CB 20.087 33.593 13.204 -REMARK 197 A N 123.050 33.593 13.204 -REMARK 198 V HN 8.390 21.397 13.204 -REMARK 198 V C 176.206 21.397 13.204 -REMARK 198 V CA 61.526 21.397 13.204 -REMARK 198 V CB 32.444 21.397 13.204 -REMARK 198 V N 122.015 21.397 13.204 -REMARK 202 M HN 8.757 23.030 13.204 -REMARK 202 M C 174.304 23.030 13.204 -REMARK 202 M CA 54.550 23.030 13.204 -REMARK 202 M CB 35.188 23.030 13.204 -REMARK 202 M N 125.620 23.030 13.204 -REMARK 203 N HN 8.951 23.783 13.204 -REMARK 203 N C 174.976 23.783 13.204 -REMARK 203 N CA 54.420 23.783 13.204 -REMARK 203 N CB 39.471 23.783 13.204 -REMARK 203 N CG 176.399 23.783 13.204 -REMARK 203 N N 122.971 23.783 13.204 -REMARK 245 A HN 8.841 24.853 13.204 -REMARK 245 A C 175.809 24.853 13.204 -REMARK 245 A CA 53.779 24.853 13.204 -REMARK 245 A CB 17.685 24.853 13.204 -REMARK 245 A N 130.808 24.853 13.204 -REMARK 246 D HN 8.427 29.300 13.204 -REMARK 246 D C 176.154 29.300 13.204 -REMARK 246 D CA 53.857 29.300 13.204 -REMARK 246 D CB 40.040 29.300 13.204 -REMARK 246 D N 121.456 29.300 13.204 -REMARK 258 I HN 8.235 36.497 13.204 -REMARK 258 I C 176.327 36.497 13.204 -REMARK 258 I CA 60.614 36.497 13.204 -REMARK 258 I CB 38.222 36.497 13.204 -REMARK 258 I N 126.370 36.497 13.204 - -DATA SEQUENCE GPHMFEARLV QGSILKKVLE ALKDLINEAC WDISSSGVNL QSMDSSHVSL -DATA SEQUENCE VQLTLRSEGF DTYRCDRNLA MGVNLTSMSK ILKCAGNEDI ITLRAEDNAD -DATA SEQUENCE TLALVFEAPN QEKVSDYEMK LMDLDVEQLG IPEQEYSCVV KMPSGEFARI -DATA SEQUENCE CRDLSHIGDA VVISCAKDGV KFSASGELGN GNIKLSQTSN VDKEEEAVTI -DATA SEQUENCE EMNEPVQLTF ALRYLNFFTK ATPLSSTVTL SMSADVPLVV EYKIADMGHL -DATA SEQUENCE KYYLAPKIED EEGS -DATA SEQUENCE KYYLAPKIED EEGS - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 5 F HN 8.016 - 5 F C 173.404 - 5 F CA 54.324 - 5 F CB 41.540 - 5 F N 120.942 - 6 E HN 8.101 - 6 E C 173.049 - 6 E CA 54.894 - 6 E CB 33.153 - 6 E N 127.527 - 7 A HN 8.367 - 7 A C 174.279 - 7 A CA 50.545 - 7 A CB 22.335 - 7 A N 129.163 - 8 R HN 8.586 - 8 R C 173.992 - 8 R CA 55.096 - 8 R CB 34.192 - 8 R N 124.881 - 9 L HN 9.667 - 9 L C 174.838 - 9 L CA 53.044 - 9 L CB 44.998 - 9 L N 130.779 - 10 V HN 8.879 - 10 V C 176.953 - 10 V CA 65.874 - 10 V CB 31.044 - 10 V N 126.935 - 11 Q HN 7.922 - 11 Q C 176.473 - 11 Q CA 53.505 - 11 Q CB 26.431 - 11 Q CG 33.653 - 11 Q N 119.253 - 12 G HN 8.051 - 12 G C 175.440 - 12 G CA 47.070 - 12 G N 111.721 - 13 S HN 8.382 - 13 S C 176.238 - 13 S CA 60.649 - 13 S CB 62.219 - 13 S N 114.738 - 14 I HN 7.810 - 14 I C 178.009 - 14 I CA 65.321 - 14 I CB 38.132 - 14 I N 122.123 - 15 L HN 7.215 - 15 L C 178.599 - 15 L CA 57.219 - 15 L CB 41.955 - 15 L N 117.796 - 16 K HN 7.075 - 16 K C 178.771 - 16 K CA 60.381 - 16 K CB 31.263 - 16 K N 116.995 - 17 K HN 7.939 - 17 K C 180.196 - 17 K CA 59.268 - 17 K CB 33.085 - 17 K N 117.908 - 18 V HN 8.279 - 18 V C 176.850 - 18 V CA 66.921 - 18 V CB 31.476 - 18 V N 120.927 - 19 L HN 7.745 - 19 L C 180.165 - 19 L CA 55.875 - 19 L CB 39.051 - 19 L N 120.751 - 20 E HN 7.825 - 20 E C 178.000 - 20 E CA 59.023 - 20 E CB 29.253 - 20 E N 118.443 - 21 A HN 7.416 - 21 A C 178.536 - 21 A CA 53.408 - 21 A CB 17.163 - 21 A N 119.370 - 22 L HN 7.523 - 22 L C 178.771 - 22 L CA 56.110 - 22 L CB 45.242 - 22 L N 118.115 - 23 K HN 7.755 - 23 K C 175.893 - 23 K CA 59.252 - 23 K CB 31.183 - 23 K N 117.156 - 24 D HN 8.651 - 24 D C 175.644 - 24 D CA 55.679 - 24 D CB 40.430 - 24 D N 119.489 - 25 L HN 7.528 - 25 L C 175.293 - 25 L CA 55.653 - 25 L CB 45.105 - 25 L N 120.395 - 26 I HN 7.794 - 26 I C 173.300 - 26 I CA 58.950 - 26 I CB 40.414 - 26 I N 117.421 - 27 N HN 8.469 - 27 N C 175.351 - 27 N CA 54.795 - 27 N CB 39.241 - 27 N CG 176.667 - 27 N N 120.844 - 28 E HN 7.691 - 28 E C 173.829 - 28 E CA 54.839 - 28 E CB 31.598 - 28 E N 117.634 - 29 A HN 8.626 - 29 A C 174.457 - 29 A CA 51.210 - 29 A CB 22.931 - 29 A N 121.795 - 30 C HN 8.861 - 30 C C 174.531 - 30 C CA 57.376 - 30 C CB 27.574 - 30 C N 120.784 - 31 W HN 9.442 - 31 W C 174.137 - 31 W CA 56.412 - 31 W CB 28.145 - 31 W N 129.953 - 32 D HN 9.080 - 32 D C 175.160 - 32 D CA 53.563 - 32 D CB 42.285 - 32 D N 125.971 - 33 I HN 8.910 - 33 I C 174.312 - 33 I CA 60.843 - 33 I CB 38.296 - 33 I N 128.657 - 34 S HN 8.780 - 34 S C 177.127 - 34 S CA 57.362 - 34 S CB 67.893 - 34 S N 121.618 - 36 S C 175.331 - 36 S CA 58.661 - 37 G HN 7.608 - 37 G C 170.725 - 37 G CA 43.762 - 37 G N 111.783 - 38 V HN 8.810 - 38 V C 174.122 - 38 V CA 61.221 - 38 V CB 34.367 - 38 V N 120.307 - 39 N HN 8.941 - 39 N C 173.143 - 39 N CA 51.527 - 39 N CB 43.322 - 39 N CG 176.677 - 39 N N 125.322 - 40 L HN 8.707 - 40 L C 174.623 - 40 L CA 54.978 - 40 L CB 45.180 - 40 L N 124.086 - 41 Q HN 8.854 - 41 Q C 174.260 - 41 Q CA 54.552 - 41 Q CB 31.134 - 41 Q CG 33.958 - 41 Q N 126.410 - 42 S HN 8.440 - 42 S C 173.531 - 42 S CA 57.497 - 42 S CB 65.407 - 42 S N 116.985 - 43 M HN 8.730 - 43 M C 177.582 - 43 M CA 54.888 - 43 M CB 34.402 - 43 M N 123.530 - 44 D HN 8.631 - 44 D C 177.276 - 44 D CA 53.649 - 44 D CB 41.827 - 44 D N 121.104 - 45 S HN 9.004 - 45 S C 175.460 - 45 S CA 61.759 - 45 S CB 62.771 - 45 S N 116.660 - 46 S HN 8.241 - 46 S C 173.722 - 46 S CA 58.818 - 46 S CB 63.815 - 46 S N 116.722 - 47 H HN 8.344 - 47 H C 173.663 - 47 H CA 57.263 - 47 H CB 26.563 - 47 H N 118.320 - 48 V HN 8.872 - 48 V C 175.564 - 48 V CA 64.511 - 48 V CB 33.669 - 48 V N 120.065 - 49 S HN 9.035 - 49 S C 172.249 - 49 S CA 57.099 - 49 S CB 67.264 - 49 S N 118.637 - 50 L HN 8.159 - 50 L C 174.371 - 50 L CA 54.001 - 50 L CB 45.254 - 50 L N 123.518 - 51 V HN 8.803 - 51 V C 173.865 - 51 V CA 60.132 - 51 V CB 34.583 - 51 V N 123.296 - 52 Q HN 9.103 - 52 Q C 173.189 - 52 Q CA 54.723 - 52 Q CB 32.890 - 52 Q CG 34.633 - 52 Q N 125.492 - 53 L HN 9.291 - 53 L C 174.913 - 53 L CA 53.038 - 53 L CB 45.515 - 53 L N 129.664 - 54 T HN 8.339 - 54 T C 172.702 - 54 T CA 61.435 - 54 T CB 72.340 - 54 T N 122.997 - 55 L HN 8.706 - 55 L C 175.446 - 55 L CA 53.070 - 55 L CB 43.126 - 55 L N 125.335 - 56 R HN 9.045 - 56 R C 178.233 - 56 R CA 57.043 - 56 R CB 30.621 - 56 R N 123.981 - 57 S HN 8.049 - 57 S C 177.001 - 57 S CA 61.087 - 57 S N 118.640 - 58 E HN 8.846 - 58 E C 177.138 - 58 E CA 58.701 - 58 E CB 28.135 - 58 E N 120.060 - 59 G HN 8.063 - 59 G C 174.288 - 59 G CA 44.744 - 59 G N 106.035 - 60 F HN 7.577 - 60 F C 175.231 - 60 F CA 57.858 - 60 F CB 39.344 - 60 F N 118.872 - 61 D HN 8.692 - 61 D C 177.327 - 61 D CA 57.555 - 61 D CB 42.856 - 61 D N 124.569 - 62 T HN 7.644 - 62 T C 172.643 - 62 T CA 61.681 - 62 T CB 71.478 - 62 T N 109.138 - 63 Y HN 8.624 - 63 Y C 173.147 - 63 Y CA 59.186 - 63 Y CB 41.679 - 63 Y N 126.139 - 64 R HN 8.416 - 64 R C 173.722 - 64 R CA 55.039 - 64 R CB 32.707 - 64 R N 131.075 - 65 C HN 8.945 - 65 C C 173.703 - 65 C CA 58.922 - 65 C CB 27.537 - 65 C N 126.294 - 66 D HN 8.770 - 66 D C 175.883 - 66 D CA 56.744 - 66 D CB 41.530 - 66 D N 128.903 - 67 R HN 7.695 - 67 R C 173.077 - 67 R CA 54.579 - 67 R CB 32.403 - 67 R N 117.198 - 68 N HN 8.148 - 68 N C 174.928 - 68 N CA 53.916 - 68 N CB 37.600 - 68 N CG 176.803 - 68 N N 119.638 - 69 L HN 8.713 - 69 L C 174.000 - 69 L CA 54.214 - 69 L CB 45.476 - 69 L N 123.512 - 70 A HN 8.257 - 70 A C 176.559 - 70 A CA 50.485 - 70 A CB 19.866 - 70 A N 127.351 - 71 M HN 8.685 - 71 M C 174.743 - 71 M CA 54.592 - 71 M CB 35.708 - 71 M N 122.294 - 72 G HN 9.251 - 72 G C 172.541 - 72 G CA 45.165 - 72 G N 116.469 - 73 V HN 8.660 - 73 V C 174.198 - 73 V CA 60.626 - 73 V CB 36.395 - 73 V N 123.870 - 74 N HN 8.539 - 74 N C 176.014 - 74 N CA 52.788 - 74 N CB 38.221 - 74 N N 123.739 - 75 L HN 8.780 - 75 L C 179.156 - 75 L CA 58.564 - 75 L CB 40.432 - 75 L N 128.169 - 76 T HN 8.255 - 76 T C 175.177 - 76 T CA 67.377 - 76 T N 119.506 - 77 S C 175.134 - 78 M HN 8.169 - 78 M C 177.641 - 78 M CA 59.973 - 78 M CB 32.320 - 78 M N 120.411 - 79 S HN 8.376 - 79 S C 176.004 - 79 S CA 61.291 - 79 S CB 62.417 - 79 S N 113.866 - 80 K HN 7.495 - 80 K C 177.763 - 80 K CA 59.879 - 80 K CB 32.102 - 80 K N 121.551 - 81 I HN 7.187 - 81 I C 178.784 - 81 I CA 64.457 - 81 I CB 37.245 - 81 I N 117.141 - 82 L HN 8.084 - 82 L C 178.981 - 82 L CA 56.845 - 82 L CB 40.552 - 82 L N 119.481 - 83 K HN 7.511 - 83 K C 177.785 - 83 K CA 58.500 - 83 K CB 31.571 - 83 K N 119.531 - 84 C HN 7.577 - 84 C C 174.401 - 84 C CA 59.031 - 84 C CB 26.504 - 84 C N 116.383 - 85 A HN 7.048 - 85 A C 178.340 - 85 A CA 51.168 - 85 A CB 16.784 - 85 A N 124.359 - 86 G HN 9.004 - 86 G C 175.182 - 86 G CA 43.885 - 86 G N 113.266 - 87 N C 176.309 - 87 N CA 55.501 - 87 N CB 42.088 - 88 E HN 8.601 - 88 E C 175.794 - 88 E CA 55.296 - 88 E CB 29.362 - 88 E N 117.227 - 89 D HN 6.867 - 89 D C 176.138 - 89 D CA 55.486 - 89 D CB 39.835 - 89 D N 121.526 - 90 I HN 8.519 - 90 I C 177.778 - 90 I CA 61.400 - 90 I CB 39.621 - 90 I N 122.208 - 91 I HN 8.601 - 91 I C 174.656 - 91 I CA 61.041 - 91 I CB 40.957 - 91 I N 128.491 - 92 T HN 9.442 - 92 T C 173.286 - 92 T CA 61.403 - 92 T CB 70.204 - 92 T N 125.348 - 93 L HN 8.907 - 93 L C 175.526 - 93 L CA 53.101 - 93 L CB 44.447 - 93 L N 126.076 - 94 R HN 8.833 - 94 R C 174.175 - 94 R CA 54.977 - 94 R CB 34.503 - 94 R N 120.066 - 95 A HN 8.757 - 95 A C 175.953 - 95 A CA 51.333 - 95 A CB 22.916 - 95 A N 124.212 - 100 D HN 8.404 - 100 D C 175.743 - 100 D CA 53.927 - 100 D CB 40.840 - 100 D N 118.098 - 101 T HN 7.317 - 101 T C 172.621 - 101 T CA 59.674 - 101 T CB 72.823 - 101 T N 109.922 - 102 L HN 8.650 - 102 L C 173.935 - 102 L CA 53.359 - 102 L CB 45.662 - 102 L N 123.848 - 103 A HN 8.882 - 103 A C 176.102 - 103 A CA 50.549 - 103 A CB 20.022 - 103 A N 129.523 - 104 L HN 8.775 - 104 L C 174.826 - 104 L CA 54.458 - 104 L CB 44.708 - 104 L N 121.350 - 105 V HN 8.981 - 105 V C 175.892 - 105 V CA 60.739 - 105 V CB 34.199 - 105 V N 123.047 - 106 F HN 9.308 - 106 F C 175.506 - 106 F CA 51.760 - 106 F CB 38.741 - 106 F N 127.372 - 107 E HN 9.480 - 107 E C 174.363 - 107 E CA 55.177 - 107 E CB 32.897 - 107 E N 126.967 - 108 A HN 7.776 - 108 A C 177.485 - 108 A CA 50.437 - 108 A CB 19.108 - 108 A N 128.339 - 109 P C 177.566 - 109 P CA 64.818 - 109 P CB 31.484 - 110 N HN 8.224 - 110 N C 174.857 - 110 N CA 52.958 - 110 N CB 37.739 - 110 N CG 177.972 - 110 N N 114.527 - 111 Q HN 7.969 - 111 Q C 175.636 - 111 Q CA 56.292 - 111 Q CB 28.599 - 111 Q CG 33.955 - 111 Q N 114.339 - 112 E HN 8.687 - 112 E C 175.309 - 112 E CA 56.777 - 112 E CB 29.851 - 112 E N 120.855 - 113 K HN 7.317 - 113 K C 174.750 - 113 K CA 55.592 - 113 K CB 35.641 - 113 K N 121.988 - 114 V HN 8.497 - 114 V C 174.760 - 114 V CA 61.574 - 114 V CB 35.339 - 114 V N 126.359 - 115 S HN 8.908 - 115 S C 171.165 - 115 S CA 56.425 - 115 S CB 62.177 - 115 S N 123.702 - 116 D HN 9.095 - 116 D C 173.212 - 116 D CA 52.912 - 116 D CB 43.936 - 116 D N 123.816 - 117 Y HN 9.135 - 117 Y C 175.299 - 117 Y CA 56.558 - 117 Y CB 42.628 - 117 Y N 121.404 - 118 E HN 8.792 - 118 E C 174.631 - 118 E CA 55.132 - 118 E CB 32.364 - 118 E N 122.452 - 119 M HN 9.019 - 119 M C 174.974 - 119 M CA 53.796 - 119 M CB 35.687 - 119 M N 123.248 - 120 K HN 8.203 - 120 K C 176.558 - 120 K CA 57.199 - 120 K CB 32.533 - 120 K N 125.128 - 121 L HN 7.912 - 121 L C 176.531 - 121 L CA 53.620 - 121 L CB 42.708 - 121 L N 123.735 - 122 M HN 8.529 - 122 M C 174.766 - 122 M CA 53.947 - 122 M CB 35.671 - 122 M N 118.420 - 137 S HN 8.788 - 137 S C 174.469 - 137 S CA 59.637 - 137 S CB 63.646 - 137 S N 119.971 - 138 C HN 8.542 - 138 C C 172.139 - 138 C CA 58.064 - 138 C CB 30.754 - 138 C N 119.356 - 139 V HN 8.722 - 139 V C 175.412 - 139 V CA 61.470 - 139 V CB 34.873 - 139 V N 126.311 - 140 V HN 9.411 - 140 V C 173.586 - 140 V CA 60.434 - 140 V CB 34.730 - 140 V N 129.859 - 141 K HN 8.855 - 141 K C 174.590 - 141 K CA 54.855 - 141 K CB 33.939 - 141 K N 129.153 - 142 M HN 8.609 - 142 M C 171.858 - 142 M CA 53.415 - 142 M CB 34.169 - 142 M N 119.339 - 143 P C 179.394 - 143 P CA 60.927 - 143 P CB 32.333 - 144 S HN 8.992 - 144 S CA 62.689 - 144 S CB 61.988 - 144 S N 124.889 - 145 G HN 9.346 - 145 G C 176.263 - 145 G CA 45.804 - 145 G N 113.318 - 146 E HN 6.914 - 146 E C 177.558 - 146 E CA 57.543 - 146 E CB 29.427 - 146 E N 122.088 - 147 F HN 7.429 - 147 F C 177.571 - 147 F CA 60.632 - 147 F CB 38.997 - 147 F N 119.612 - 148 A HN 7.846 - 148 A C 179.828 - 148 A CA 55.089 - 148 A CB 17.521 - 148 A N 118.687 - 149 R HN 7.612 - 149 R C 176.810 - 149 R CA 58.998 - 149 R CB 29.614 - 149 R N 120.060 - 150 I HN 7.917 - 150 I C 177.405 - 150 I CA 65.625 - 150 I CB 38.420 - 150 I N 120.041 - 151 C HN 7.146 - 151 C C 176.985 - 151 C CA 63.919 - 151 C CB 25.410 - 151 C N 114.688 - 152 R HN 7.554 - 152 R C 179.206 - 152 R CA 58.604 - 152 R CB 29.593 - 152 R N 121.523 - 153 D HN 8.949 - 153 D C 178.951 - 153 D CA 57.346 - 153 D CB 39.098 - 153 D N 124.148 - 154 L HN 8.152 - 154 L C 179.189 - 154 L CA 57.143 - 154 L CB 40.522 - 154 L N 115.496 - 155 S HN 7.308 - 155 S C 175.514 - 155 S CA 60.669 - 155 S CB 62.478 - 155 S N 115.149 - 156 H HN 7.456 - 156 H C 175.215 - 156 H CA 58.019 - 156 H CB 29.629 - 156 H N 118.851 - 157 I HN 7.629 - 157 I C 175.836 - 157 I CA 60.387 - 157 I CB 37.622 - 157 I N 117.447 - 158 G HN 7.660 - 158 G C 171.273 - 158 G CA 44.599 - 158 G N 104.358 - 159 D HN 8.149 - 159 D C 176.706 - 159 D CA 53.870 - 159 D CB 41.704 - 159 D N 114.365 - 160 A HN 7.975 - 160 A C 174.974 - 160 A CA 50.687 - 160 A CB 21.283 - 160 A N 125.657 - 161 V HN 9.327 - 161 V C 172.274 - 161 V CA 57.200 - 161 V CB 35.261 - 161 V N 120.523 - 162 V HN 9.499 - 162 V C 177.115 - 162 V CA 60.969 - 162 V CB 32.178 - 162 V N 129.339 - 163 I HN 9.660 - 163 I C 174.751 - 163 I CA 61.041 - 163 I CB 38.849 - 163 I N 130.884 - 164 S HN 8.964 - 164 S C 173.680 - 164 S CA 55.656 - 164 S CB 64.416 - 164 S N 120.892 - 165 C HN 8.649 - 165 C C 172.107 - 165 C CA 58.405 - 165 C CB 30.115 - 165 C N 124.792 - 166 A HN 8.410 - 166 A C 176.324 - 166 A CA 50.909 - 166 A CB 21.765 - 166 A N 129.704 - 169 G HN 7.497 - 169 G C 170.734 - 169 G CA 45.004 - 169 G N 108.493 - 170 V HN 8.518 - 170 V C 171.958 - 170 V CA 59.108 - 170 V CB 34.472 - 170 V N 119.634 - 171 K HN 8.732 - 171 K C 173.774 - 171 K CA 54.233 - 171 K CB 35.802 - 171 K N 128.794 - 172 F HN 9.335 - 172 F C 175.563 - 172 F CA 55.446 - 172 F CB 41.505 - 172 F N 124.299 - 173 S HN 9.143 - 173 S C 172.251 - 173 S CA 57.230 - 173 S CB 66.160 - 173 S N 118.555 - 174 A HN 8.939 - 174 A C 175.680 - 174 A CA 51.564 - 174 A CB 24.259 - 174 A N 123.934 - 175 S HN 8.842 - 175 S C 172.792 - 175 S CA 57.301 - 175 S CB 65.702 - 175 S N 115.595 - 176 G HN 8.423 - 176 G C 174.543 - 176 G CA 44.710 - 176 G N 111.876 - 177 E C 178.592 - 177 E CA 59.180 - 177 E CB 29.443 - 178 L HN 8.720 - 178 L C 177.343 - 178 L CA 56.263 - 178 L CB 42.449 - 178 L N 116.208 - 179 G HN 7.414 - 179 G C 171.238 - 179 G CA 43.760 - 179 G N 105.913 - 180 N HN 8.462 - 180 N C 173.929 - 180 N CA 51.958 - 180 N CB 42.025 - 180 N CG 176.383 - 180 N N 116.960 - 181 G HN 8.786 - 181 G C 171.387 - 181 G CA 45.774 - 181 G N 106.842 - 182 N HN 8.404 - 182 N C 173.107 - 182 N CA 52.534 - 182 N CB 42.907 - 182 N CG 177.090 - 182 N N 119.824 - 183 I HN 9.557 - 183 I C 174.288 - 183 I CA 61.477 - 183 I CB 41.561 - 183 I N 124.219 - 184 K HN 8.980 - 184 K C 175.198 - 184 K CA 55.084 - 184 K CB 34.479 - 184 K N 128.244 - 185 L HN 9.069 - 185 L C 176.081 - 185 L CA 53.560 - 185 L CB 43.929 - 185 L N 127.356 - 190 N C 174.715 - 190 N CA 53.000 - 190 N CB 38.276 - 190 N CG 177.430 - 191 V HN 7.982 - 191 V C 175.837 - 191 V CA 62.239 - 191 V CB 32.562 - 191 V N 119.638 - 192 D HN 8.368 - 192 D C 175.996 - 192 D CA 54.928 - 192 D CB 40.965 - 192 D N 123.537 - 193 K HN 7.646 - 193 K C 176.952 - 193 K CA 55.214 - 193 K CB 32.587 - 193 K N 119.844 - 199 T HN 9.008 - 199 T C 172.970 - 199 T CA 60.492 - 199 T CB 71.310 - 199 T N 120.347 - 200 I HN 8.542 - 200 I C 174.921 - 200 I CA 60.705 - 200 I CB 41.512 - 200 I N 125.157 - 201 E HN 8.924 - 201 E C 174.564 - 201 E CA 54.928 - 201 E CB 30.352 - 201 E N 129.868 - 204 E HN 7.547 - 204 E C 171.986 - 204 E CA 53.989 - 204 E CB 30.890 - 204 E N 119.109 - 205 P C 176.386 - 205 P CA 63.413 - 205 P CB 32.396 - 206 V HN 7.201 - 206 V C 173.755 - 206 V CA 60.267 - 206 V CB 36.035 - 206 V N 115.771 - 207 Q HN 8.222 - 207 Q C 174.197 - 207 Q CA 55.382 - 207 Q CB 31.615 - 207 Q CG 33.837 - 207 Q N 125.019 - 208 L HN 8.593 - 208 L C 173.863 - 208 L CA 53.794 - 208 L CB 49.693 - 208 L N 127.802 - 209 T HN 7.973 - 209 T C 172.952 - 209 T CA 61.490 - 209 T CB 69.551 - 209 T N 117.201 - 210 F HN 9.198 - 210 F C 175.107 - 210 F CA 56.528 - 210 F CB 44.241 - 210 F N 121.087 - 211 A HN 8.879 - 211 A C 177.787 - 211 A CA 52.375 - 211 A CB 18.930 - 211 A N 124.076 - 212 L HN 8.105 - 212 L CA 57.910 - 212 L CB 42.057 - 212 L N 127.361 - 213 R C 177.591 - 213 R CA 60.195 - 213 R CB 29.485 - 214 Y HN 6.262 - 214 Y C 176.780 - 214 Y CA 61.359 - 214 Y CB 39.107 - 214 Y N 113.259 - 215 L HN 6.558 - 215 L C 177.750 - 215 L CA 58.362 - 215 L CB 40.275 - 215 L N 117.500 - 216 N HN 7.629 - 216 N C 178.153 - 216 N CA 55.542 - 216 N CB 38.095 - 216 N CG 175.699 - 216 N N 111.904 - 217 F HN 7.106 - 217 F C 179.742 - 217 F CA 59.757 - 217 F CB 37.712 - 217 F N 118.822 - 218 F HN 7.796 - 218 F C 177.041 - 218 F CA 56.121 - 218 F CB 36.031 - 218 F N 123.047 - 219 T HN 7.739 - 219 T C 178.632 - 219 T CA 63.249 - 219 T CB 68.583 - 219 T N 103.179 - 220 K HN 7.798 - 220 K C 177.001 - 220 K CA 58.351 - 220 K CB 31.518 - 220 K N 126.467 - 221 A HN 7.939 - 221 A C 175.473 - 221 A CA 52.664 - 221 A CB 17.957 - 221 A N 120.289 - 223 P C 177.468 - 223 P CA 64.848 - 223 P CB 31.944 - 224 L HN 8.347 - 224 L C 176.792 - 224 L CA 56.701 - 224 L CB 42.782 - 224 L N 116.391 - 225 S HN 7.429 - 225 S C 174.690 - 225 S CA 57.019 - 225 S CB 65.598 - 225 S N 109.149 - 226 S C 175.641 - 226 S CA 60.199 - 227 T HN 7.975 - 227 T C 172.254 - 227 T CA 60.671 - 227 T CB 72.124 - 227 T N 115.396 - 228 V HN 9.135 - 228 V C 171.989 - 228 V CA 59.227 - 228 V CB 35.530 - 228 V N 124.149 - 229 T HN 7.623 - 229 T C 174.125 - 229 T CA 60.490 - 229 T CB 70.353 - 229 T N 119.922 - 230 L HN 9.468 - 230 L C 175.511 - 230 L CA 49.705 - 230 L CB 43.555 - 230 L N 128.413 - 231 S HN 8.492 - 231 S C 172.667 - 231 S CA 57.619 - 231 S CB 62.010 - 231 S N 119.234 - 232 M HN 8.885 - 232 M C 175.178 - 232 M CA 54.401 - 232 M CB 38.984 - 232 M N 120.106 - 233 S HN 9.153 - 233 S C 172.250 - 233 S CA 58.345 - 233 S CB 67.675 - 233 S N 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0.885540969729 Y -254 0.8686345183 L -255 0.797807697672 A -256 0.68566414328 P -257 0.495749894087 K -259 0.471324406271 E -260 0.599419160783 D -261 0.58081349866 E -262 0.638434901967 E -263 0.691434107154 G -264 0.813517948978 S - -pH -7.00 diff --git a/train_model/shifts/15504.tab b/train_model/shifts/15504.tab deleted file mode 100644 index 690c6cb..0000000 --- a/train_model/shifts/15504.tab +++ /dev/null @@ -1,738 +0,0 @@ - -DATA SEQUENCE SSSNSEKEWH IVPVSKDYFS IPNDLLWSFN TTNKSINVYS KCISGKAVYS -DATA SEQUENCE FNAGKFMGNF NVKEVDGCFM DAQKIAIDKL FSMLKDGVVL KGNKINDTIL -DATA SEQUENCE IEKDGEVKLK LIRGI - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 11 I HN 7.740 - 11 I HA 4.360 - 11 I C 175.030 - 11 I CA 62.110 - 11 I CB 37.590 - 11 I N 121.700 - 12 V HN 9.370 - 12 V HA 4.690 - 12 V CA 58.500 - 12 V CB 34.970 - 12 V N 130.310 - 13 P HA 4.470 - 13 P C 175.070 - 13 P CA 63.130 - 13 P CB 33.580 - 13 P CG 27.010 - 14 V HN 7.970 - 14 V HA 4.170 - 14 V C 175.360 - 14 V CA 63.600 - 14 V CB 34.050 - 14 V N 119.000 - 15 S HN 8.040 - 15 S HA 4.530 - 15 S C 176.240 - 15 S CA 57.620 - 15 S CB 64.250 - 15 S N 113.900 - 16 K HN 8.690 - 16 K HA 2.830 - 16 K C 177.790 - 16 K CA 58.100 - 16 K CB 31.840 - 16 K CG 24.070 - 16 K N 124.940 - 17 D HN 8.590 - 17 D HA 4.100 - 17 D C 176.670 - 17 D CA 55.580 - 17 D CB 39.300 - 17 D N 118.140 - 18 Y HN 7.870 - 18 Y HA 4.550 - 18 Y C 174.860 - 18 Y CA 58.510 - 18 Y CB 39.470 - 18 Y N 115.260 - 19 F HN 7.430 - 19 F HA 4.360 - 19 F C 176.950 - 19 F CA 59.340 - 19 F CB 37.870 - 19 F N 120.020 - 20 S HN 8.620 - 20 S HA 4.430 - 20 S C 173.980 - 20 S CA 58.660 - 20 S CB 62.850 - 20 S N 111.500 - 21 I HN 7.660 - 21 I HA 4.110 - 21 I CA 59.780 - 21 I CB 38.330 - 21 I N 119.380 - 22 P HA 4.500 - 22 P C 176.110 - 22 P CA 62.880 - 22 P CB 32.570 - 22 P CG 28.650 - 23 N HN 8.630 - 23 N HA 4.800 - 23 N C 176.580 - 23 N CA 53.610 - 23 N CB 38.490 - 23 N N 117.590 - 24 D HN 8.580 - 24 D HA 4.760 - 24 D C 175.090 - 24 D CA 52.500 - 24 D CB 39.840 - 24 D N 120.490 - 25 L HN 8.400 - 25 L HA 4.390 - 25 L C 176.340 - 25 L CA 55.460 - 25 L CB 43.270 - 25 L CG 26.680 - 25 L N 119.530 - 26 L HN 8.840 - 26 L HA 5.140 - 26 L C 174.620 - 26 L CA 52.840 - 26 L CB 44.070 - 26 L CG 26.680 - 26 L N 126.610 - 27 W HN 9.230 - 27 W HA 5.570 - 27 W C 175.740 - 27 W CA 54.510 - 27 W CB 31.710 - 27 W N 122.650 - 28 S HN 9.240 - 28 S HA 5.490 - 28 S C 173.440 - 28 S CA 56.990 - 28 S CB 66.150 - 28 S N 121.970 - 29 F HN 9.590 - 29 F HA 5.150 - 29 F C 175.810 - 29 F CA 57.180 - 29 F CB 42.370 - 29 F N 121.420 - 30 N HN 9.400 - 30 N HA 5.220 - 30 N C 176.540 - 30 N CA 52.320 - 30 N CB 38.520 - 30 N N 120.660 - 31 T HN 9.180 - 31 T HA 4.800 - 31 T C 176.950 - 31 T CA 63.430 - 31 T CB 68.110 - 31 T N 114.630 - 32 T HN 8.450 - 32 T HA 4.130 - 32 T C 175.130 - 32 T CA 65.550 - 32 T CB 68.200 - 32 T N 120.020 - 33 N HN 7.500 - 33 N HA 4.690 - 33 N C 174.230 - 33 N CA 51.650 - 33 N CB 37.870 - 33 N N 117.490 - 34 K HN 7.580 - 34 K HA 3.500 - 34 K C 172.880 - 34 K CA 57.160 - 34 K CB 28.540 - 34 K CG 24.940 - 34 K N 118.030 - 35 S HN 8.560 - 35 S HA 5.670 - 35 S C 173.510 - 35 S CA 56.110 - 35 S CB 67.800 - 35 S N 109.720 - 36 I HN 8.750 - 36 I HA 4.940 - 36 I C 174.660 - 36 I CA 58.180 - 36 I CB 40.660 - 36 I N 117.490 - 37 N HN 8.400 - 37 N HA 5.650 - 37 N C 173.490 - 37 N CA 51.670 - 37 N CB 41.900 - 37 N N 122.180 - 38 V HN 8.900 - 38 V HA 5.540 - 38 V C 174.590 - 38 V CA 60.060 - 38 V CB 34.870 - 38 V N 122.060 - 39 Y HN 8.910 - 39 Y HA 5.490 - 39 Y C 172.810 - 39 Y CA 56.220 - 39 Y CB 40.620 - 39 Y N 123.530 - 40 S HN 8.970 - 40 S HA 4.780 - 40 S C 174.360 - 40 S CA 56.580 - 40 S CB 66.290 - 40 S N 115.210 - 41 K HN 9.020 - 41 K HA 4.210 - 41 K C 177.730 - 41 K CA 59.240 - 41 K CB 31.660 - 41 K CG 24.360 - 41 K N 118.790 - 42 C HN 8.090 - 42 C HA 4.750 - 42 C C 173.260 - 42 C CA 52.780 - 42 C CB 39.470 - 42 C N 113.650 - 43 I HN 7.550 - 43 I HA 5.210 - 43 I C 171.870 - 43 I CA 59.800 - 43 I CB 42.550 - 43 I N 118.580 - 44 S HN 8.190 - 44 S HA 5.190 - 44 S C 173.790 - 44 S CA 56.980 - 44 S CB 64.910 - 44 S N 117.640 - 45 G HN 9.720 - 45 G HA2 5.280 - 45 G HA3 3.460 - 45 G C 171.300 - 45 G CA 45.230 - 45 G N 114.160 - 46 K HN 8.340 - 46 K HA 5.530 - 46 K C 174.510 - 46 K CA 54.930 - 46 K CB 36.420 - 46 K CG 24.510 - 46 K N 123.520 - 47 A HN 8.440 - 47 A HA 4.400 - 47 A C 175.850 - 47 A CA 49.860 - 47 A CB 20.750 - 47 A N 125.710 - 48 V HN 7.840 - 48 V HA 4.640 - 48 V C 176.660 - 48 V CA 61.160 - 48 V CB 32.180 - 48 V N 120.660 - 49 Y HN 8.340 - 49 Y HA 5.230 - 49 Y C 173.480 - 49 Y CA 54.940 - 49 Y CB 42.030 - 49 Y N 126.510 - 50 S HN 8.360 - 50 S HA 4.560 - 50 S C 171.180 - 50 S CA 56.890 - 50 S CB 65.650 - 50 S N 111.300 - 51 F HN 8.660 - 51 F HA 5.860 - 51 F C 176.800 - 51 F CA 56.090 - 51 F CB 42.280 - 51 F N 116.710 - 52 N HN 9.190 - 52 N HA 4.900 - 52 N C 174.870 - 52 N CA 53.300 - 52 N CB 41.350 - 52 N N 119.620 - 53 A HN 9.650 - 53 A HA 4.110 - 53 A C 176.800 - 53 A CA 52.860 - 53 A CB 16.760 - 53 A N 131.210 - 54 G HN 8.850 - 54 G HA2 4.320 - 54 G HA3 4.220 - 54 G C 173.950 - 54 G CA 45.320 - 54 G N 104.570 - 55 K HN 8.030 - 55 K HA 4.910 - 55 K C 174.120 - 55 K CA 54.350 - 55 K CB 34.010 - 55 K CG 24.980 - 55 K N 120.230 - 56 F HN 9.390 - 56 F HA 4.250 - 56 F C 173.870 - 56 F CA 56.630 - 56 F CB 40.940 - 56 F N 125.150 - 57 M HN 8.270 - 57 M HA 5.140 - 57 M C 174.090 - 57 M CA 53.600 - 57 M CB 36.190 - 57 M CG 31.170 - 57 M N 124.270 - 58 G HN 7.420 - 58 G HA2 3.900 - 58 G HA3 2.790 - 58 G C 169.900 - 58 G CA 45.620 - 58 G N 103.440 - 59 N HN 8.410 - 59 N HA 4.890 - 59 N C 174.650 - 59 N CA 51.110 - 59 N CB 38.140 - 59 N N 122.270 - 60 F HN 8.870 - 60 F HA 4.120 - 60 F C 175.620 - 60 F CA 58.850 - 60 F CB 39.910 - 60 F N 123.420 - 61 N HN 8.610 - 61 N HA 4.900 - 61 N C 175.090 - 61 N CA 52.690 - 61 N CB 39.830 - 61 N N 121.520 - 62 V HN 8.890 - 62 V HA 4.820 - 62 V C 174.650 - 62 V CA 60.870 - 62 V CB 34.690 - 62 V N 123.750 - 63 K HN 8.750 - 63 K HA 4.670 - 63 K C 174.990 - 63 K CA 55.010 - 63 K CB 34.030 - 63 K CG 24.450 - 63 K N 126.210 - 64 E HN 9.170 - 64 E HA 5.020 - 64 E C 175.680 - 64 E CA 54.400 - 64 E CB 32.690 - 64 E CG 36.100 - 64 E N 128.500 - 65 V HN 8.330 - 65 V HA 3.880 - 65 V C 175.940 - 65 V CA 62.290 - 65 V CB 32.080 - 65 V N 126.870 - 66 D HN 8.810 - 66 D HA 4.440 - 66 D C 177.330 - 66 D CA 55.950 - 66 D CB 40.760 - 66 D N 130.720 - 67 G HN 8.910 - 67 G HA2 4.020 - 67 G HA3 3.820 - 67 G C 173.530 - 67 G CA 45.830 - 67 G N 112.760 - 68 C HN 7.540 - 68 C HA 4.260 - 68 C C 175.640 - 68 C CA 58.280 - 68 C CB 38.240 - 68 C N 119.700 - 69 F HN 8.850 - 69 F HA 5.010 - 69 F C 177.330 - 69 F CA 56.460 - 69 F CB 40.020 - 69 F N 117.790 - 70 M HN 8.710 - 70 M HA 4.700 - 70 M C 177.650 - 70 M CA 54.570 - 70 M CB 33.990 - 70 M CG 32.370 - 70 M N 119.890 - 71 D HN 8.980 - 71 D HA 4.280 - 71 D C 177.920 - 71 D CA 58.380 - 71 D CB 40.100 - 71 D N 123.440 - 72 A HN 8.950 - 72 A HA 4.030 - 72 A C 180.740 - 72 A CA 55.020 - 72 A CB 18.280 - 72 A N 119.200 - 73 Q HN 7.120 - 73 Q HA 4.020 - 73 Q C 176.880 - 73 Q CA 57.720 - 73 Q CB 28.940 - 73 Q CG 33.600 - 73 Q N 115.380 - 74 K HN 7.760 - 74 K HA 3.510 - 74 K C 177.610 - 74 K CA 58.500 - 74 K CB 31.790 - 74 K CG 24.950 - 74 K N 119.560 - 75 I HN 7.760 - 75 I HA 3.750 - 75 I C 178.530 - 75 I CA 64.200 - 75 I CB 38.170 - 75 I N 117.490 - 76 A HN 7.090 - 76 A HA 3.990 - 76 A C 178.650 - 76 A CA 55.020 - 76 A CB 18.570 - 76 A N 121.190 - 77 I HN 8.150 - 77 I HA 3.420 - 77 I C 176.670 - 77 I CA 63.130 - 77 I CB 36.680 - 77 I N 119.240 - 78 D HN 8.290 - 78 D HA 4.440 - 78 D C 180.350 - 78 D CA 57.440 - 78 D CB 39.430 - 78 D N 121.080 - 79 K HN 7.960 - 79 K HA 4.010 - 79 K C 178.580 - 79 K CA 59.780 - 79 K CB 31.800 - 79 K CG 25.180 - 79 K N 121.340 - 80 L HN 8.230 - 80 L HA 3.990 - 80 L C 178.230 - 80 L CA 58.570 - 80 L CB 41.110 - 80 L CG 27.140 - 80 L N 123.530 - 81 F HN 8.050 - 81 F HA 4.350 - 81 F C 179.570 - 81 F CA 61.070 - 81 F CB 37.010 - 81 F N 116.720 - 82 S HN 8.410 - 82 S HA 4.360 - 82 S C 176.200 - 82 S CA 61.830 - 82 S CB 62.570 - 82 S N 118.120 - 83 M HN 8.420 - 83 M HA 4.210 - 83 M C 178.260 - 83 M CA 59.170 - 83 M CB 31.240 - 83 M N 123.040 - 84 L HN 8.080 - 84 L HA 4.140 - 84 L C 178.030 - 84 L CA 57.390 - 84 L CB 41.430 - 84 L CG 27.140 - 84 L N 117.910 - 85 K HN 7.640 - 85 K HA 4.110 - 85 K C 177.650 - 85 K CA 58.750 - 85 K CB 32.240 - 85 K CG 24.630 - 85 K N 119.340 - 86 D HN 7.350 - 86 D HA 4.570 - 86 D C 176.950 - 86 D CA 55.770 - 86 D CB 42.420 - 86 D N 117.210 - 87 G HN 7.760 - 87 G HA2 4.380 - 87 G HA3 4.380 - 87 G C 173.000 - 87 G CA 44.490 - 87 G N 107.740 - 88 V HN 9.350 - 88 V HA 4.960 - 88 V C 173.100 - 88 V CA 58.650 - 88 V CB 35.910 - 88 V N 118.050 - 89 V HN 9.000 - 89 V HA 4.550 - 89 V C 174.640 - 89 V CA 61.360 - 89 V CB 33.760 - 89 V N 121.030 - 90 L HN 8.950 - 90 L HA 5.160 - 90 L C 176.150 - 90 L CA 52.230 - 90 L CB 44.280 - 90 L CG 26.400 - 90 L N 125.420 - 91 K HN 8.280 - 91 K HA 4.900 - 91 K C 175.300 - 91 K CA 53.810 - 91 K CB 36.840 - 91 K CG 25.740 - 91 K N 119.720 - 92 G HN 9.030 - 92 G HA2 3.750 - 92 G HA3 3.750 - 92 G CA 43.980 - 92 G N 109.730 - 94 K HA 4.760 - 95 I HN 7.700 - 95 I HA 4.160 - 95 I CA 61.270 - 95 I CB 37.590 - 95 I N 117.400 - 98 T HA 5.810 - 98 T CA 61.740 - 98 T CB 73.450 - 99 I HA 4.630 - 99 I C 174.430 - 99 I CA 59.980 - 99 I CB 40.970 - 100 L HN 9.530 - 100 L HA 4.420 - 100 L C 174.930 - 100 L CA 54.030 - 100 L CB 42.520 - 100 L CG 26.950 - 100 L N 127.300 - 101 I HN 8.260 - 101 I HA 4.320 - 101 I C 173.880 - 101 I CA 60.900 - 101 I CB 37.410 - 101 I N 119.990 - 102 E HN 9.580 - 102 E HA 5.120 - 102 E C 174.240 - 102 E CA 54.050 - 102 E CB 33.630 - 102 E CG 36.740 - 102 E N 129.780 - 103 K HN 8.680 - 103 K HA 4.720 - 103 K C 175.280 - 103 K CA 55.190 - 103 K CB 36.750 - 103 K CG 24.800 - 103 K N 123.420 - 104 D HN 9.530 - 104 D HA 4.290 - 104 D C 176.090 - 104 D CA 55.370 - 104 D CB 39.260 - 104 D N 127.440 - 105 G HN 8.970 - 105 G HA2 4.090 - 105 G HA3 3.550 - 105 G C 173.130 - 105 G CA 45.230 - 105 G N 103.820 - 106 E HN 7.720 - 106 E HA 4.720 - 106 E C 174.940 - 106 E CA 53.770 - 106 E CB 32.820 - 106 E CG 35.950 - 106 E N 120.200 - 107 V HN 8.900 - 107 V HA 3.760 - 107 V C 175.340 - 107 V CA 64.230 - 107 V CB 31.160 - 107 V N 125.990 - 108 K HN 9.250 - 108 K HA 4.810 - 108 K C 174.390 - 108 K CA 54.740 - 108 K CB 34.690 - 108 K CG 24.500 - 108 K N 126.060 - 109 L HN 7.690 - 109 L HA 4.820 - 109 L C 172.450 - 109 L CA 53.250 - 109 L CB 47.800 - 109 L CG 26.490 - 109 L N 116.670 - 110 K HN 9.170 - 110 K HA 5.050 - 110 K C 172.760 - 110 K CA 54.090 - 110 K CB 36.560 - 110 K CG 24.550 - 110 K N 117.050 - 111 L HN 9.400 - 111 L HA 5.250 - 111 L C 176.470 - 111 L CA 52.230 - 111 L CB 42.810 - 111 L CG 25.650 - 111 L N 121.800 - 112 I HN 9.080 - 112 I HA 5.420 - 112 I C 175.710 - 112 I CA 59.170 - 112 I CB 41.010 - 112 I N 120.350 - 113 R HN 8.550 - 113 R HA 3.940 - 113 R C 176.030 - 113 R CA 56.180 - 113 R CB 30.770 - 113 R CG 26.170 - 113 R N 127.710 - 114 G HN 8.530 - 114 G HA2 4.000 - 114 G HA3 3.820 - 114 G C 172.650 - 114 G CA 45.100 - 114 G N 111.410 - 115 I HN 7.640 - 115 I HA 4.040 - 115 I CA 62.670 - 115 I CB 39.360 - 115 I N 123.410 - -S2 -11 0.826362296211 I -12 0.820831224003 V -13 0.785711798847 P -14 0.791713213415 V -15 0.812598683906 S -16 0.860769668512 K -17 0.854433209451 D -18 0.791021124033 Y -19 0.726529244704 F -20 0.639308955636 S -21 0.596490788539 I -22 0.555031627009 P -23 0.551839017335 N -24 0.611673777333 D -25 0.716451968166 L -26 0.862735412086 L -27 0.898052615395 W -28 0.894759396517 S -29 0.870117161486 F -30 0.853629419441 N -31 0.845141268627 T -32 0.855558275258 T -33 0.873891047696 N -34 0.900041467818 K -35 0.913716406404 S -36 0.919226972757 I -37 0.918387352988 N -38 0.917158674959 V -39 0.90298082526 Y -40 0.891989827719 S -41 0.895168416986 K -42 0.910710703509 C -43 0.920816301109 I -44 0.914515594899 S -45 0.905079521173 G -46 0.888242444775 K -47 0.874904805571 A -48 0.869572452402 V -49 0.883774762239 Y -50 0.886184005064 S -51 0.876918826328 F -52 0.813486387786 N -53 0.796654275604 A -54 0.790840561466 G -55 0.844042284532 K -56 0.87058516961 F -57 0.88640080232 M -58 0.866326414619 G -59 0.789278667111 N -60 0.765435100061 F -61 0.762001367083 N -62 0.827965776514 V -63 0.834767207468 K -64 0.845435532643 E -65 0.821165984058 V -66 0.825587966512 D -67 0.80959188181 G -68 0.817929899393 C -69 0.837269008007 F -70 0.869966709339 M -71 0.896536564623 D -72 0.89054810606 A -73 0.882924683524 Q -74 0.878149530365 K -75 0.87786441271 I -76 0.884304221042 A -77 0.88582358894 I -78 0.893594901678 D -79 0.88801340188 K -80 0.878672406481 L -81 0.870966717791 F -82 0.853910652477 S -83 0.843633767729 M -84 0.834419418403 L -85 0.84053444985 K -86 0.861044703325 D -87 0.875874486822 G -88 0.897684324502 V -89 0.895673656038 V -90 0.89338971526 L -91 0.873983188901 K -92 0.85098304313 G -94 0.805446269529 K -95 0.811321443131 I -98 0.892918028936 T -99 0.870180243265 I -100 0.858992822714 L -101 0.851095467993 I -102 0.868605242457 E -103 0.857007156724 K -104 0.846632954307 D -105 0.822581694504 G -106 0.830134597521 E -107 0.851024097218 V -108 0.889620359278 K -109 0.917335262662 L -110 0.927062192534 K -111 0.913416231645 L -112 0.864708872266 I -113 0.781970008263 R -114 0.713488481127 G -115 0.678159750805 I - -pH -6.50 diff --git a/train_model/shifts/15505.tab b/train_model/shifts/15505.tab deleted file mode 100644 index b74a9f9..0000000 --- a/train_model/shifts/15505.tab +++ /dev/null @@ -1,1049 +0,0 @@ -REMARK 7 G HN 7.933 43.320 13.091 -REMARK 7 G CA 44.301 43.320 13.091 -REMARK 7 G N 109.525 43.320 13.091 -REMARK 8 P C 175.263 29.427 13.091 -REMARK 8 P CA 61.938 29.427 13.091 -REMARK 8 P CB 33.668 29.427 13.091 -REMARK 51 E HN 7.988 29.780 13.091 -REMARK 51 E C 175.263 29.780 13.091 -REMARK 51 E CA 58.839 29.780 13.091 -REMARK 51 E CB 30.278 29.780 13.091 -REMARK 51 E N 119.853 29.780 13.091 -REMARK 52 K HN 9.306 29.223 13.091 -REMARK 52 K C 174.087 29.223 13.091 -REMARK 52 K CA 54.396 29.223 13.091 -REMARK 52 K CB 31.729 29.223 13.091 -REMARK 52 K N 125.857 29.223 13.091 -REMARK 53 G HN 7.339 25.810 13.091 -REMARK 53 G C 172.580 25.810 13.091 -REMARK 53 G CA 44.609 25.810 13.091 -REMARK 53 G N 111.127 25.810 13.091 -REMARK 76 T HN 7.548 21.173 13.091 -REMARK 76 T C 175.577 21.173 13.091 -REMARK 76 T CA 61.792 21.173 13.091 -REMARK 76 T CB 68.616 21.173 13.091 -REMARK 76 T N 111.215 21.173 13.091 -REMARK 77 R HN 8.674 26.293 13.091 -REMARK 77 R C 177.616 26.293 13.091 -REMARK 77 R CA 56.073 26.293 13.091 -REMARK 77 R CB 32.758 26.293 13.091 -REMARK 77 R N 122.272 26.293 13.091 -REMARK 78 G HN 7.485 22.450 13.091 -REMARK 78 G C 172.831 22.450 13.091 -REMARK 78 G CA 46.368 22.450 13.091 -REMARK 78 G N 105.855 22.450 13.091 -REMARK 79 D HN 7.478 22.340 13.091 -REMARK 79 D C 176.754 22.340 13.091 -REMARK 79 D CA 52.509 22.340 13.091 -REMARK 79 D CB 41.683 22.340 13.091 -REMARK 79 D N 115.167 22.340 13.091 -REMARK 89 E HN 9.180 21.823 13.091 -REMARK 89 E C 176.479 21.823 13.091 -REMARK 89 E CA 61.290 21.823 13.091 -REMARK 89 E CB 29.917 21.823 13.091 -REMARK 89 E N 124.226 21.823 13.091 -REMARK 176 E HN 8.951 22.040 13.091 -REMARK 176 E C 176.754 22.040 13.091 -REMARK 176 E CA 59.276 22.040 13.091 -REMARK 176 E CB 29.742 22.040 13.091 -REMARK 176 E N 128.000 22.040 13.091 -REMARK 182 A HN 8.176 27.227 13.091 -REMARK 182 A C 178.675 27.227 13.091 -REMARK 182 A CA 51.529 27.227 13.091 -REMARK 182 A CB 19.854 27.227 13.091 -REMARK 182 A N 121.570 27.227 13.091 -REMARK 183 K HN 8.417 48.157 13.091 -REMARK 183 K C 173.930 48.157 13.091 -REMARK 183 K CA 55.662 48.157 13.091 -REMARK 183 K CB 29.813 48.157 13.091 -REMARK 183 K N 122.571 48.157 13.091 -REMARK 184 E HN 7.950 62.490 13.091 -REMARK 184 E CA 56.759 62.490 13.091 -REMARK 184 E CB 31.547 62.490 13.091 -REMARK 184 E N 126.491 62.490 13.091 - -DATA SEQUENCE ADEKKKGPKV TVKVYFDLRI GDEDVGRVIF GLFGKTVPKT VDNFVALATG -DATA SEQUENCE EKGFGYKNSK FHRVIKDFMI QGGDFTRGDG TGGKSIYGER FPDENFKLKH -DATA SEQUENCE YGPGWVSMAN AGKDTNGSQF FITTVKTAWL DGKHVVFGKV LEGMEVVRKV -DATA SEQUENCE ESTKTDSRDK PLKDVIIADC GKIEVEKPFA IAKE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 D C 176.244 - 2 D CA 54.321 - 2 D CB 40.981 - 3 E HN 8.731 - 3 E C 177.028 - 3 E CA 57.035 - 3 E CB 29.875 - 3 E N 123.025 - 4 K HN 8.483 - 4 K C 176.989 - 4 K CA 56.846 - 4 K CB 32.378 - 4 K N 121.987 - 5 K HN 8.209 - 5 K C 176.675 - 5 K CA 56.282 - 5 K CB 32.588 - 5 K N 120.745 - 6 K HN 8.176 - 6 K C 176.440 - 6 K CA 56.070 - 6 K CB 33.047 - 6 K N 121.570 - 9 K HN 8.039 - 9 K C 176.871 - 9 K CA 54.950 - 9 K CB 31.818 - 9 K N 115.616 - 10 V HN 8.917 - 10 V C 176.283 - 10 V CA 62.357 - 10 V CB 31.041 - 10 V N 126.723 - 11 T HN 8.689 - 11 T C 175.302 - 11 T CA 62.297 - 11 T CB 68.881 - 11 T N 113.335 - 12 V HN 7.921 - 12 V C 170.753 - 12 V CA 61.826 - 12 V CB 32.299 - 12 V N 120.985 - 13 K HN 8.194 - 13 K C 175.695 - 13 K CA 54.217 - 13 K CB 37.429 - 13 K N 123.722 - 14 V HN 8.479 - 14 V C 174.047 - 14 V CA 59.641 - 14 V CB 38.871 - 14 V N 119.971 - 15 Y HN 8.550 - 15 Y C 173.498 - 15 Y CA 54.276 - 15 Y CB 42.746 - 15 Y N 122.150 - 16 F HN 9.253 - 16 F C 174.714 - 16 F CA 53.098 - 16 F CB 42.872 - 16 F N 117.279 - 17 D HN 9.115 - 17 D C 175.695 - 17 D CA 54.580 - 17 D CB 41.884 - 17 D N 123.827 - 18 L HN 8.795 - 18 L C 176.754 - 18 L CA 53.638 - 18 L CB 44.844 - 18 L N 121.701 - 19 R HN 9.005 - 19 R C 174.832 - 19 R CA 54.750 - 19 R CB 34.955 - 19 R N 123.709 - 20 I HN 8.635 - 20 I C 178.166 - 20 I CA 61.122 - 20 I CB 38.903 - 20 I N 122.003 - 21 G HN 9.778 - 21 G C 177.812 - 21 G CA 47.202 - 21 G N 119.515 - 22 D HN 8.853 - 22 D C 174.400 - 22 D CA 53.869 - 22 D CB 40.979 - 22 D N 125.820 - 23 E HN 7.921 - 23 E C 175.263 - 23 E CA 55.188 - 23 E CB 32.000 - 23 E N 120.985 - 24 D HN 8.853 - 24 D C 173.184 - 24 D CA 54.905 - 24 D CB 40.568 - 24 D N 127.537 - 25 V HN 8.330 - 25 V C 174.871 - 25 V CA 61.725 - 25 V CB 32.376 - 25 V N 115.884 - 26 G HN 7.711 - 26 G C 171.145 - 26 G CA 44.582 - 26 G N 108.746 - 27 R HN 8.048 - 27 R C 173.537 - 27 R CA 54.461 - 27 R CB 33.975 - 27 R N 119.579 - 28 V HN 9.305 - 28 V C 174.518 - 28 V CA 60.352 - 28 V CB 34.712 - 28 V N 125.870 - 29 I HN 8.355 - 29 I C 175.028 - 29 I CA 59.518 - 29 I CB 39.650 - 29 I N 123.981 - 30 F HN 9.728 - 30 F C 175.773 - 30 F CA 55.613 - 30 F CB 41.806 - 30 F N 125.731 - 31 G HN 9.509 - 31 G C 170.635 - 31 G CA 45.796 - 31 G N 110.014 - 32 L HN 7.993 - 32 L C 176.361 - 32 L CA 52.959 - 32 L CB 42.679 - 32 L N 123.630 - 33 F HN 7.238 - 33 F C 177.459 - 33 F CA 55.050 - 33 F CB 37.161 - 33 F N 122.644 - 34 G HN 8.136 - 34 G C 174.479 - 34 G CA 46.913 - 34 G N 110.219 - 35 K HN 8.864 - 35 K C 177.852 - 35 K CA 56.357 - 35 K CB 31.755 - 35 K N 117.142 - 36 T HN 7.472 - 36 T C 175.500 - 36 T CA 65.996 - 36 T CB 70.057 - 36 T N 117.706 - 37 V HN 7.856 - 37 V CA 58.409 - 37 V CB 31.427 - 37 V N 114.910 - 38 P C 179.460 - 38 P CA 66.198 - 38 P CB 31.383 - 39 K HN 10.542 - 39 K C 182.676 - 39 K CA 59.569 - 39 K CB 31.383 - 39 K N 119.592 - 40 T HN 10.084 - 40 T C 173.969 - 40 T CA 67.304 - 40 T CB 68.378 - 40 T N 123.607 - 41 V HN 8.853 - 41 V C 176.479 - 41 V CA 68.406 - 41 V CB 31.666 - 41 V N 125.820 - 42 D HN 8.978 - 42 D C 179.499 - 42 D CA 57.463 - 42 D CB 39.685 - 42 D N 119.500 - 43 N HN 7.150 - 43 N C 173.694 - 43 N CA 56.734 - 43 N CB 39.685 - 43 N N 115.750 - 44 F HN 7.267 - 44 F C 177.420 - 44 F CA 62.136 - 44 F CB 39.901 - 44 F N 119.966 - 45 V HN 8.998 - 45 V C 177.773 - 45 V CA 66.953 - 45 V CB 31.808 - 45 V N 116.274 - 46 A HN 7.876 - 46 A C 182.166 - 46 A CA 54.276 - 46 A CB 18.620 - 46 A N 119.456 - 47 L HN 8.102 - 47 L C 179.460 - 47 L CA 56.771 - 47 L CB 40.360 - 47 L N 121.323 - 48 A HN 8.270 - 48 A C 178.087 - 48 A CA 54.044 - 48 A CB 19.080 - 48 A N 125.765 - 49 T HN 8.476 - 49 T C 178.087 - 49 T CA 62.608 - 49 T CB 69.763 - 49 T N 106.185 - 50 G HN 7.658 - 50 G C 177.459 - 50 G CA 45.697 - 50 G N 109.159 - 54 F HN 6.399 - 54 F C 172.792 - 54 F CA 53.755 - 54 F CB 39.573 - 54 F N 113.819 - 55 G HN 7.816 - 55 G C 171.380 - 55 G CA 45.448 - 55 G N 104.907 - 56 Y HN 6.965 - 56 Y C 177.930 - 56 Y CA 56.731 - 56 Y CB 38.710 - 56 Y N 113.684 - 57 K HN 8.634 - 57 K C 177.263 - 57 K CA 60.817 - 57 K CB 31.085 - 57 K N 125.288 - 58 N HN 9.569 - 58 N C 174.008 - 58 N CA 56.330 - 58 N CB 37.364 - 58 N N 120.524 - 59 S HN 8.399 - 59 S C 171.890 - 59 S CA 58.670 - 59 S CB 65.193 - 59 S N 115.717 - 60 K HN 8.857 - 60 K C 179.185 - 60 K CA 54.711 - 60 K CB 35.880 - 60 K N 115.262 - 61 F HN 8.902 - 61 F C 175.459 - 61 F CA 58.479 - 61 F CB 38.604 - 61 F N 122.293 - 62 H HN 7.697 - 62 H C 174.047 - 62 H CA 56.738 - 62 H CB 32.217 - 62 H N 119.582 - 63 R HN 7.137 - 63 R C 172.871 - 63 R CA 55.451 - 63 R CB 33.535 - 63 R N 122.479 - 64 V HN 9.121 - 64 V C 173.537 - 64 V CA 62.131 - 64 V CB 36.327 - 64 V N 128.467 - 65 I HN 8.805 - 65 I C 174.008 - 65 I CA 60.669 - 65 I CB 40.293 - 65 I N 126.405 - 66 K HN 8.911 - 66 K C 176.244 - 66 K CA 57.920 - 66 K CB 31.724 - 66 K N 129.552 - 67 D HN 9.674 - 67 D C 173.106 - 67 D CA 56.237 - 67 D CB 38.911 - 67 D N 120.587 - 68 F HN 7.903 - 68 F C 173.694 - 68 F CA 57.878 - 68 F CB 39.222 - 68 F N 114.920 - 69 M HN 8.499 - 69 M C 173.420 - 69 M CA 54.959 - 69 M CB 34.408 - 69 M N 112.524 - 70 I HN 8.282 - 70 I C 176.754 - 70 I CA 60.311 - 70 I CB 40.699 - 70 I N 110.891 - 71 Q HN 9.116 - 71 Q C 176.597 - 71 Q CA 54.023 - 71 Q CB 30.382 - 71 Q N 117.438 - 72 G HN 7.909 - 72 G C 172.596 - 72 G CA 44.665 - 72 G N 105.819 - 73 G HN 9.215 - 73 G C 175.381 - 73 G CA 46.443 - 73 G N 106.365 - 74 D HN 10.208 - 74 D C 176.340 - 74 D CA 52.066 - 74 D CB 38.588 - 74 D N 125.002 - 75 F HN 6.715 - 75 F C 175.459 - 75 F CA 55.968 - 75 F CB 39.682 - 75 F N 116.636 - 80 G HN 9.510 - 80 G C 176.165 - 80 G CA 44.886 - 80 G N 111.098 - 81 T HN 8.619 - 81 T C 176.087 - 81 T CA 62.357 - 81 T CB 70.082 - 81 T N 114.397 - 82 G HN 8.825 - 82 G C 175.538 - 82 G CA 44.703 - 82 G N 113.929 - 83 G HN 8.221 - 83 G C 172.008 - 83 G CA 43.162 - 83 G N 113.895 - 84 K HN 7.035 - 84 K C 172.165 - 84 K CA 55.768 - 84 K CB 34.414 - 84 K N 114.856 - 85 S HN 7.742 - 85 S C 175.773 - 85 S CA 56.547 - 85 S CB 70.114 - 85 S N 114.083 - 86 I HN 8.640 - 86 I C 175.930 - 86 I CA 63.796 - 86 I CB 38.858 - 86 I N 111.521 - 87 Y HN 8.066 - 87 Y C 175.302 - 87 Y CA 56.011 - 87 Y CB 38.830 - 87 Y N 120.704 - 88 G HN 7.081 - 88 G C 174.400 - 88 G CA 43.568 - 88 G N 106.485 - 90 R HN 7.901 - 90 R C 175.185 - 90 R CA 52.899 - 90 R CB 34.720 - 90 R N 112.558 - 91 F HN 9.246 - 91 F CA 54.987 - 91 F CB 39.461 - 91 F N 118.034 - 92 P C 177.028 - 92 P CA 62.385 - 92 P CB 32.789 - 93 D HN 9.288 - 93 D C 176.989 - 93 D CA 54.868 - 93 D CB 40.695 - 93 D N 120.554 - 94 E HN 9.162 - 94 E C 176.361 - 94 E CA 60.326 - 94 E CB 31.373 - 94 E N 131.280 - 95 N HN 6.975 - 95 N C 170.753 - 95 N CA 52.852 - 95 N CB 39.434 - 95 N N 106.485 - 96 F HN 8.345 - 96 F C 177.695 - 96 F CA 55.689 - 96 F CB 38.496 - 96 F N 113.433 - 97 K HN 8.480 - 97 K C 178.283 - 97 K CA 59.846 - 97 K CB 32.994 - 97 K N 119.397 - 98 L HN 7.692 - 98 L C 175.340 - 98 L CA 53.026 - 98 L CB 42.508 - 98 L N 115.034 - 99 K HN 5.754 - 99 K C 172.557 - 99 K CA 53.718 - 99 K CB 34.588 - 99 K N 118.671 - 100 H HN 9.444 - 100 H C 178.000 - 100 H CA 55.111 - 100 H CB 25.660 - 100 H N 117.358 - 101 Y HN 5.757 - 101 Y C 175.302 - 101 Y CA 61.979 - 101 Y CB 39.564 - 101 Y N 116.516 - 102 G HN 7.092 - 102 G CA 44.934 - 102 G N 101.560 - 103 P C 177.185 - 103 P CA 63.584 - 103 P CB 32.038 - 104 G HN 9.137 - 104 G C 173.459 - 104 G CA 45.978 - 104 G N 111.877 - 105 W HN 7.869 - 105 W C 174.126 - 105 W CA 59.753 - 105 W CB 28.239 - 105 W N 122.736 - 106 V HN 8.417 - 106 V C 173.655 - 106 V CA 60.813 - 106 V CB 32.958 - 106 V N 122.571 - 107 S HN 8.389 - 107 S C 174.636 - 107 S CA 54.817 - 107 S CB 65.914 - 107 S N 121.262 - 108 M HN 8.689 - 108 M C 178.401 - 108 M CA 53.480 - 108 M CB 30.651 - 108 M N 121.221 - 109 A HN 8.318 - 109 A C 175.969 - 109 A CA 51.610 - 109 A CB 19.564 - 109 A N 127.527 - 110 N HN 8.290 - 110 N C 173.930 - 110 N CA 53.991 - 110 N CB 40.553 - 110 N N 113.720 - 111 A HN 8.780 - 111 A C 176.910 - 111 A CA 50.311 - 111 A CB 19.043 - 111 A N 123.444 - 112 G HN 8.103 - 112 G C 174.557 - 112 G CA 43.017 - 112 G N 108.628 - 113 K HN 8.569 - 113 K C 175.851 - 113 K CA 57.977 - 113 K CB 32.592 - 113 K N 122.949 - 114 D HN 8.450 - 114 D C 175.616 - 114 D CA 55.647 - 114 D CB 38.879 - 114 D N 121.280 - 115 T HN 10.362 - 115 T C 173.655 - 115 T CA 60.130 - 115 T CB 68.718 - 115 T N 110.266 - 116 N HN 7.198 - 116 N C 174.440 - 116 N CA 55.358 - 116 N CB 39.897 - 116 N N 120.137 - 117 G HN 9.304 - 117 G C 170.910 - 117 G CA 46.043 - 117 G N 110.945 - 118 S HN 8.864 - 118 S C 176.048 - 118 S CA 56.336 - 118 S CB 66.327 - 118 S N 117.142 - 119 Q HN 8.417 - 119 Q C 175.185 - 119 Q CA 57.065 - 119 Q CB 32.309 - 119 Q N 124.583 - 120 F HN 8.136 - 120 F C 171.890 - 120 F CA 55.149 - 120 F CB 42.888 - 120 F N 118.399 - 121 F HN 9.822 - 121 F C 176.892 - 121 F CA 54.679 - 121 F CB 43.126 - 121 F N 116.894 - 122 I HN 9.236 - 122 I C 176.597 - 122 I CA 59.826 - 122 I CB 40.022 - 122 I N 119.483 - 123 T HN 9.116 - 123 T C 177.185 - 123 T CA 62.622 - 123 T CB 69.964 - 123 T N 117.438 - 124 T HN 8.969 - 124 T C 175.067 - 124 T CA 61.406 - 124 T CB 67.189 - 124 T N 112.193 - 125 V HN 7.856 - 125 V C 174.087 - 125 V CA 59.252 - 125 V CB 37.327 - 125 V N 114.910 - 126 K HN 8.595 - 126 K C 176.479 - 126 K CA 57.879 - 126 K CB 33.358 - 126 K N 119.586 - 127 T HN 7.104 - 127 T C 177.028 - 127 T CA 56.783 - 127 T CB 67.852 - 127 T N 118.897 - 128 A HN 8.556 - 128 A C 179.028 - 128 A CA 54.556 - 128 A CB 18.638 - 128 A N 126.723 - 129 W HN 7.245 - 129 W C 176.287 - 129 W CA 59.688 - 129 W CB 26.795 - 129 W N 113.766 - 130 L HN 6.874 - 130 L C 177.381 - 130 L CA 54.293 - 130 L CB 40.228 - 130 L N 119.982 - 131 D HN 7.533 - 131 D C 178.126 - 131 D CA 55.669 - 131 D CB 39.456 - 131 D N 122.768 - 132 G HN 9.666 - 132 G CA 44.968 - 132 G N 111.654 - 133 K HN 7.633 - 133 K C 175.302 - 133 K CA 56.195 - 133 K CB 35.138 - 133 K N 115.071 - 134 H HN 7.336 - 134 H C 177.930 - 134 H CA 54.630 - 134 H CB 32.046 - 134 H N 118.761 - 135 V C 174.900 - 135 V CA 63.794 - 136 V HN 9.494 - 136 V C 176.989 - 136 V CA 62.822 - 136 V CB 31.871 - 136 V N 134.107 - 137 F HN 8.505 - 137 F C 172.792 - 137 F CA 56.406 - 137 F CB 42.579 - 137 F N 118.800 - 138 G HN 7.433 - 138 G C 170.086 - 138 G CA 46.093 - 138 G N 108.874 - 139 K HN 8.350 - 139 K C 175.263 - 139 K CA 54.644 - 139 K CB 36.483 - 139 K N 117.321 - 140 V HN 9.201 - 140 V C 175.028 - 140 V CA 64.646 - 140 V CB 32.226 - 140 V N 127.390 - 141 L HN 9.181 - 141 L C 177.303 - 141 L CA 54.893 - 141 L CB 43.736 - 141 L N 129.148 - 142 E HN 7.660 - 142 E C 175.224 - 142 E CA 55.111 - 142 E CB 33.657 - 142 E N 116.736 - 143 G HN 9.042 - 143 G C 177.616 - 143 G CA 45.952 - 143 G N 109.591 - 144 M HN 9.077 - 144 M C 178.401 - 144 M CA 56.800 - 144 M CB 29.725 - 144 M N 123.268 - 145 E HN 9.785 - 145 E C 179.068 - 145 E CA 59.584 - 145 E CB 27.951 - 145 E N 117.959 - 146 V HN 7.509 - 146 V C 178.322 - 146 V CA 65.812 - 146 V CB 30.936 - 146 V N 123.039 - 147 V HN 7.326 - 147 V C 178.244 - 147 V CA 67.124 - 147 V CB 30.807 - 147 V N 120.277 - 148 R HN 8.465 - 148 R C 178.989 - 148 R CA 58.335 - 148 R CB 29.327 - 148 R N 116.417 - 149 K HN 7.554 - 149 K C 179.499 - 149 K CA 59.699 - 149 K CB 31.902 - 149 K N 121.723 - 150 V HN 7.802 - 150 V CA 67.004 - 150 V CB 30.792 - 150 V N 119.650 - 151 E HN 8.698 - 151 E C 175.459 - 151 E CA 58.189 - 151 E CB 29.994 - 151 E N 118.333 - 152 S HN 7.244 - 152 S C 174.087 - 152 S CA 58.528 - 152 S CB 64.287 - 152 S N 108.977 - 153 T HN 7.819 - 153 T C 173.028 - 153 T CA 63.633 - 153 T CB 69.961 - 153 T N 121.080 - 154 K HN 8.063 - 154 K C 178.009 - 154 K CA 57.875 - 154 K CB 32.884 - 154 K N 125.668 - 155 T HN 8.505 - 155 T C 174.714 - 155 T CA 59.195 - 155 T CB 72.709 - 155 T N 114.870 - 156 D HN 8.414 - 156 D C 178.597 - 156 D CA 52.150 - 156 D CB 41.475 - 156 D N 119.642 - 157 S HN 8.311 - 157 S C 175.459 - 157 S CA 60.689 - 157 S CB 62.853 - 157 S N 112.125 - 158 R HN 8.569 - 158 R C 175.538 - 158 R CA 55.115 - 158 R CB 29.193 - 158 R N 122.949 - 159 D HN 8.290 - 159 D C 172.675 - 159 D CA 56.325 - 159 D CB 39.488 - 159 D N 113.720 - 160 K HN 8.522 - 160 K CA 53.267 - 160 K CB 34.336 - 160 K N 122.341 - 161 P C 173.733 - 161 P CA 63.714 - 161 P CB 33.070 - 162 L HN 8.634 - 162 L C 178.440 - 162 L CA 57.048 - 162 L CB 41.669 - 162 L N 125.288 - 163 K HN 7.932 - 163 K C 174.087 - 163 K CA 54.323 - 163 K CB 34.783 - 163 K N 119.492 - 164 D HN 8.237 - 164 D C 175.812 - 164 D CA 54.958 - 164 D CB 40.793 - 164 D N 117.584 - 165 V HN 9.821 - 165 V C 175.499 - 165 V CA 61.060 - 165 V CB 31.915 - 165 V N 127.488 - 166 I HN 9.007 - 166 I C 175.773 - 166 I CA 59.218 - 166 I CB 43.010 - 166 I N 124.911 - 167 I HN 8.568 - 167 I C 173.930 - 167 I CA 60.972 - 167 I CB 36.100 - 167 I N 124.824 - 168 A HN 8.813 - 168 A C 178.009 - 168 A CA 53.865 - 168 A CB 19.059 - 168 A N 134.249 - 169 D HN 8.027 - 169 D C 177.185 - 169 D CA 53.439 - 169 D CB 43.974 - 169 D N 110.901 - 170 C HN 8.330 - 170 C C 172.170 - 170 C CA 54.861 - 170 C CB 31.451 - 170 C N 115.884 - 171 G HN 6.808 - 171 G C 170.204 - 171 G CA 45.309 - 171 G N 102.160 - 172 K HN 8.797 - 172 K C 174.871 - 172 K CA 54.532 - 172 K CB 36.280 - 172 K N 119.554 - 173 I HN 8.781 - 173 I C 174.753 - 173 I CA 61.045 - 173 I CB 41.898 - 173 I N 125.699 - 174 E HN 8.702 - 174 E C 176.754 - 174 E CA 56.948 - 174 E CB 30.144 - 174 E N 125.421 - 175 V HN 9.124 - 175 V C 175.302 - 175 V CA 60.754 - 175 V CB 33.721 - 175 V N 123.501 - 177 K HN 7.722 - 177 K CA 52.664 - 177 K CB 34.006 - 177 K N 117.350 - 178 P C 175.734 - 178 P CA 63.741 - 178 P CB 32.790 - 179 F HN 7.260 - 179 F C 172.478 - 179 F CA 53.882 - 179 F CB 41.206 - 179 F N 117.271 - 180 A HN 8.910 - 180 A C 177.852 - 180 A CA 51.267 - 180 A CB 20.314 - 180 A N 125.488 - 181 I HN 7.754 - 181 I C 174.400 - 181 I CA 58.731 - 181 I CB 41.330 - 181 I N 114.652 - -S2 -2 0.191516117353 D -3 0.217832287625 E -4 0.278140398026 K -5 0.377550426858 K -6 0.488881664404 K -9 0.721015188576 K -10 0.74308359395 V -11 0.783426300434 T -12 0.846117352233 V -13 0.886042993788 K -14 0.914897803552 V -15 0.921188884022 Y -16 0.916654194876 F -17 0.897522281258 D -18 0.86932224333 L -19 0.863760948655 R -20 0.859741530124 I -21 0.872672495307 G -22 0.861240959688 D -23 0.853421692006 E -24 0.850113849356 D -25 0.855747235332 V -26 0.874061669411 G -27 0.878968925124 R -28 0.88162131422 V -29 0.868442704118 I -30 0.861530073505 F -31 0.86174122293 G -32 0.859832589324 L -33 0.854571986386 F -34 0.845444633863 G -35 0.851633457748 K -36 0.871227591148 T -37 0.899013068595 V -38 0.925149198175 P -39 0.939884203599 K -40 0.944291047831 T -41 0.938798140846 V -42 0.932749929893 D -43 0.92410272308 N -44 0.920643537233 F -45 0.913219631051 V -46 0.888495376109 A -47 0.840062474604 L -48 0.798624078374 A -49 0.794844841511 T -50 0.825904014403 G -54 0.924744516518 F -55 0.897993050552 G -56 0.886169738426 Y -57 0.877510295903 K -58 0.884807382652 N -59 0.861486558055 S -60 0.850191607597 K -61 0.83049921961 F -62 0.84974391195 H -63 0.865130621644 R -64 0.876991706426 V -65 0.866905150161 I -66 0.853996330608 K -67 0.860651271051 D -68 0.856979825366 F -69 0.856284552821 M -70 0.83751322446 I -71 0.82868854561 Q -72 0.823439845003 G -73 0.835115716477 G -74 0.854985094268 D -75 0.873803070357 F -80 0.758623252022 G -81 0.748281234274 T -82 0.78233107158 G -83 0.847444989755 G -84 0.89548867871 K -85 0.895099248335 S -86 0.871636829932 I -87 0.857751520945 Y -88 0.862676253131 G -90 0.867458365795 R -91 0.849185741971 F -92 0.853222937734 P -93 0.875298971545 D -94 0.902345661663 E -95 0.907005636711 N -96 0.896156436982 F -97 0.897459732886 K -98 0.904792839092 L -99 0.922495077011 K -100 0.919004023272 H -101 0.900901658008 Y -102 0.842251114388 G -103 0.806749574923 P -104 0.798920720644 G -105 0.834452591737 W -106 0.864267559958 V -107 0.868819389087 S -108 0.84998589976 M -109 0.824702356374 A -110 0.811355477139 N -111 0.806223148131 A -112 0.796998810127 G -113 0.804628895391 K -114 0.824827026628 D -115 0.864018506863 T -116 0.878740873138 N -117 0.873332701869 G -118 0.869445272026 S -119 0.876970570327 Q -120 0.896769979294 F -121 0.900528362632 F -122 0.869168143863 I -123 0.859159788767 T -124 0.850643334961 T -125 0.884949343354 V -126 0.886492608861 K -127 0.902223662905 T -128 0.880283274559 A -129 0.879738254436 W -130 0.869879026789 L -131 0.874441291003 D -132 0.869962778762 G -133 0.86881056478 K -134 0.872862118293 H -135 0.876348942954 V -136 0.883659951236 V -137 0.891876155917 F -138 0.896062860487 G -139 0.878095695066 K -140 0.85795449752 V -141 0.844854322424 L -142 0.858439680811 E -143 0.882046939681 G -144 0.905636076816 M -145 0.921125831643 E -146 0.921608342687 V -147 0.921814921755 V -148 0.916216955469 R -149 0.9100808855 K -150 0.888330606938 V -151 0.856689120254 E -152 0.824876855608 S -153 0.81371223128 T -154 0.820137292591 K -155 0.83788067881 T -156 0.842055578538 D -157 0.845753000576 S -158 0.849982045404 R -159 0.864498205187 D -160 0.857788883296 K -161 0.85181566868 P -162 0.846005997539 L -163 0.861091695645 K -164 0.87029282302 D -165 0.873463530184 V -166 0.856987448887 I -167 0.843205643493 I -168 0.849264671288 A -169 0.878736925625 D -170 0.909089328231 C -171 0.911347405439 G -172 0.881033582224 K -173 0.844426293787 I -174 0.821415899945 E -175 0.827561848304 V -177 0.849441967062 K -178 0.854563455668 P -179 0.881039382236 F -180 0.872773375381 A -181 0.874849529434 I - -pH -6.30 diff --git a/train_model/shifts/15511.tab b/train_model/shifts/15511.tab deleted file mode 100644 index ae2bf07..0000000 --- a/train_model/shifts/15511.tab +++ /dev/null @@ -1,718 +0,0 @@ -REMARK 87 E HN 9.463 24.630 14.746 -REMARK 87 E HA 4.811 24.630 14.746 -REMARK 87 E CA 55.042 24.630 14.746 -REMARK 87 E CB 32.885 24.630 14.746 -REMARK 87 E CG 35.563 24.630 14.746 -REMARK 87 E N 125.609 24.630 14.746 -REMARK 88 V HN 8.748 30.087 14.746 -REMARK 88 V HA 4.859 30.087 14.746 -REMARK 88 V CA 62.382 30.087 14.746 -REMARK 88 V CB 32.635 30.087 14.746 -REMARK 88 V N 125.809 30.087 14.746 -REMARK 89 T HN 9.217 32.977 14.746 -REMARK 89 T HA 5.225 32.977 14.746 -REMARK 89 T CA 59.191 32.977 14.746 -REMARK 89 T CB 69.631 32.977 14.746 -REMARK 89 T N 120.805 32.977 14.746 -REMARK 90 P HA 4.430 33.890 14.746 -REMARK 90 P CA 65.179 33.890 14.746 -REMARK 90 P CB 31.114 33.890 14.746 -REMARK 90 P CG 27.860 33.890 14.746 -REMARK 91 S HN 8.074 32.380 14.746 -REMARK 91 S HA 4.645 32.380 14.746 -REMARK 91 S CA 57.837 32.380 14.746 -REMARK 91 S CB 63.894 32.380 14.746 -REMARK 91 S N 108.802 32.380 14.746 -REMARK 92 G HN 7.915 25.653 14.746 -REMARK 92 G HA3 3.814 25.653 14.746 -REMARK 92 G CA 45.493 25.653 14.746 -REMARK 92 G N 110.468 25.653 14.746 -REMARK 105 D HN 7.957 26.483 14.746 -REMARK 105 D HA 3.096 26.483 14.746 -REMARK 105 D CA 54.154 26.483 14.746 -REMARK 105 D CB 39.108 26.483 14.746 -REMARK 105 D N 126.107 26.483 14.746 -REMARK 106 K HN 8.194 27.510 14.746 -REMARK 106 K HA 4.226 27.510 14.746 -REMARK 106 K CA 55.376 27.510 14.746 -REMARK 106 K CB 31.303 27.510 14.746 -REMARK 106 K CG 24.355 27.510 14.746 -REMARK 106 K N 118.243 27.510 14.746 -REMARK 107 D HN 7.016 26.113 14.746 -REMARK 107 D HA 4.691 26.113 14.746 -REMARK 107 D CA 52.119 26.113 14.746 -REMARK 107 D CB 42.866 26.113 14.746 -REMARK 107 D N 123.505 26.113 14.746 -REMARK 108 P HA 4.423 24.750 14.746 -REMARK 108 P CA 65.183 24.750 14.746 -REMARK 108 P CB 31.979 24.750 14.746 -REMARK 108 P CG 27.143 24.750 14.746 - -DATA SEQUENCE MHHHHHHAMG TKKSAAEASK KPRQKRTATK QYNVTQAFGR RGPEQTQGNF -DATA SEQUENCE GDQDLIRQGT DYKHWPQIAQ FAPSASAFFG MSRIGMEVTP SGTWLTYHGA -DATA SEQUENCE IKLDDKDPQF KDNVILLNKH IDAYKTFP - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 11 T HN 8.038 - 11 T HA 4.292 - 11 T CA 62.025 - 11 T CB 69.924 - 11 T N 113.795 - 12 K HN 8.335 - 12 K HA 4.212 - 12 K CA 56.573 - 12 K CB 32.376 - 12 K CG 25.234 - 12 K N 123.834 - 13 K HN 8.323 - 13 K HA 4.266 - 13 K CA 56.569 - 13 K CB 32.540 - 13 K CG 24.352 - 13 K N 122.816 - 14 S HN 8.305 - 14 S HA 4.345 - 14 S CA 58.430 - 14 S CB 63.671 - 14 S N 117.112 - 15 A HN 8.393 - 15 A HA 4.153 - 15 A CA 53.215 - 15 A CB 18.560 - 15 A N 126.080 - 16 A HN 8.129 - 16 A HA 4.126 - 16 A CA 53.209 - 16 A CB 18.391 - 16 A N 122.138 - 17 E HN 8.080 - 17 E HA 4.056 - 17 E CA 57.385 - 17 E CB 29.761 - 17 E CG 36.070 - 17 E N 119.460 - 18 A HN 8.102 - 18 A HA 4.024 - 18 A CA 53.847 - 18 A CB 18.572 - 18 A N 124.032 - 19 S HN 7.733 - 19 S HA 4.237 - 19 S CA 58.986 - 19 S CB 63.342 - 19 S N 112.047 - 20 K HN 7.730 - 20 K HA 4.242 - 20 K CA 56.034 - 20 K CB 32.236 - 20 K CG 24.540 - 20 K N 121.593 - 21 K HN 7.749 - 21 K HA 4.485 - 21 K CA 54.170 - 21 K CB 32.065 - 21 K CG 24.638 - 21 K N 121.775 - 22 P HA 4.445 - 22 P CA 62.987 - 22 P CB 32.424 - 22 P CG 27.490 - 23 R HN 9.011 - 23 R HA 3.534 - 23 R CA 61.357 - 23 R CB 31.458 - 23 R CG 31.474 - 23 R N 123.630 - 24 Q HN 9.115 - 24 Q HA 4.410 - 24 Q CA 57.586 - 24 Q N 110.436 - 25 K HN 8.077 - 25 K HA 4.641 - 25 K CA 53.035 - 25 K CB 33.024 - 25 K CG 23.892 - 25 K N 116.199 - 26 R HN 7.542 - 26 R HA 4.235 - 26 R CA 57.747 - 26 R CB 31.466 - 26 R N 120.237 - 27 T HN 8.398 - 27 T HA 4.353 - 27 T CA 62.460 - 27 T CB 71.215 - 27 T N 117.102 - 28 A HN 8.424 - 28 A HA 5.090 - 28 A CA 50.934 - 28 A CB 19.460 - 28 A N 128.969 - 29 T HN 8.927 - 29 T HA 4.476 - 29 T CA 61.099 - 29 T CB 73.582 - 29 T N 117.473 - 30 K HN 9.268 - 30 K HA 4.521 - 30 K CA 59.070 - 30 K CB 32.173 - 30 K CG 25.306 - 30 K N 117.644 - 31 Q HN 7.662 - 31 Q HA 4.257 - 31 Q CA 57.146 - 31 Q CB 29.126 - 31 Q CG 34.139 - 31 Q N 114.755 - 32 Y HN 7.288 - 32 Y HA 4.714 - 32 Y CA 56.407 - 32 Y CB 37.092 - 32 Y N 125.710 - 33 N HN 8.190 - 33 N N 122.852 - 34 V HN 7.962 - 34 V HA 3.390 - 34 V CA 67.192 - 34 V CB 31.464 - 34 V N 112.971 - 35 T HN 7.176 - 35 T HA 3.707 - 35 T CA 65.409 - 35 T CB 67.708 - 35 T N 115.346 - 36 Q HN 7.869 - 36 Q HA 3.721 - 36 Q CA 58.861 - 36 Q CB 28.689 - 36 Q CG 34.484 - 36 Q N 122.417 - 37 A HN 8.105 - 37 A HA 3.673 - 37 A CA 54.126 - 37 A CB 17.520 - 37 A N 119.110 - 38 F HN 8.194 - 38 F HA 5.037 - 38 F CA 56.224 - 38 F CB 40.723 - 38 F N 110.371 - 39 G HN 7.737 - 39 G HA3 4.023 - 39 G CA 44.282 - 39 G N 110.934 - 40 R HN 8.780 - 40 R HA 4.344 - 40 R CA 57.019 - 40 R CB 30.096 - 40 R N 121.233 - 41 R HN 8.526 - 41 R HA 4.709 - 41 R CA 54.853 - 41 R CB 33.778 - 41 R N 123.970 - 42 G HN 7.584 - 42 G HA3 2.726 - 42 G CA 45.619 - 42 G N 107.109 - 43 P HA 4.487 - 43 P CA 63.504 - 43 P CB 33.148 - 43 P CG 25.436 - 44 E HN 8.310 - 44 E HA 4.185 - 44 E CA 56.859 - 44 E CB 29.146 - 44 E CG 36.117 - 44 E N 120.374 - 45 Q HN 8.806 - 45 Q HA 3.835 - 45 Q CA 58.911 - 45 Q CB 28.500 - 45 Q CG 33.393 - 45 Q N 118.594 - 46 T HN 7.071 - 46 T HA 4.220 - 46 T CA 61.174 - 46 T CB 68.760 - 46 T N 102.963 - 47 Q HN 7.822 - 47 Q HA 4.721 - 47 Q CA 54.337 - 47 Q CB 31.320 - 47 Q CG 34.273 - 47 Q N 122.891 - 48 G HN 8.465 - 48 G HA3 3.961 - 48 G CA 45.350 - 48 G N 107.512 - 49 N HN 8.006 - 49 N HA 5.050 - 49 N CA 52.458 - 49 N CB 41.060 - 49 N N 115.803 - 50 F HN 9.762 - 50 F HA 5.010 - 50 F CA 59.966 - 50 F CB 41.720 - 50 F N 129.008 - 51 G HN 9.281 - 51 G HA3 3.808 - 51 G CA 45.248 - 51 G N 119.583 - 52 D HN 10.698 - 52 D HA 4.700 - 52 D CA 52.450 - 52 D CB 39.524 - 52 D N 132.367 - 53 Q HN 8.277 - 53 Q HA 3.585 - 53 Q CA 60.112 - 53 Q CB 28.673 - 53 Q CG 33.721 - 53 Q N 113.112 - 54 D HN 7.645 - 54 D HA 4.460 - 54 D CA 57.164 - 54 D CB 40.723 - 54 D N 118.628 - 55 L HN 8.287 - 55 L HA 3.576 - 55 L CA 58.841 - 55 L CB 40.710 - 55 L CG 27.899 - 55 L N 121.422 - 56 I HN 8.780 - 56 I HA 3.576 - 56 I CA 65.304 - 56 I CB 37.846 - 56 I N 116.406 - 57 R HN 7.273 - 57 R HA 4.100 - 57 R CA 58.396 - 57 R CB 31.106 - 57 R CG 28.033 - 57 R N 115.237 - 58 Q HN 7.756 - 58 Q HA 4.322 - 58 Q CA 56.230 - 58 Q CB 31.125 - 58 Q CG 34.247 - 58 Q N 113.730 - 59 G HN 9.263 - 59 G HA3 3.219 - 59 G CA 46.403 - 59 G N 109.779 - 60 T HN 8.332 - 60 T HA 3.032 - 60 T CA 63.439 - 60 T CB 69.160 - 60 T N 115.355 - 61 D HN 8.019 - 61 D HA 4.718 - 61 D CA 55.635 - 61 D CB 41.054 - 61 D N 118.815 - 62 Y HN 7.971 - 62 Y HA 4.581 - 62 Y CA 56.980 - 62 Y CB 40.365 - 62 Y N 123.370 - 63 K HN 8.891 - 63 K HA 3.829 - 63 K CA 59.342 - 63 K CB 31.589 - 63 K CG 22.947 - 63 K N 130.151 - 64 H HA 5.209 - 64 H CA 53.688 - 64 H CB 29.796 - 65 W HN 8.120 - 65 W HA 4.557 - 65 W CA 61.535 - 65 W N 120.868 - 66 P HA 3.870 - 66 P CA 66.675 - 66 P CB 30.192 - 66 P CG 28.450 - 67 Q HN 7.111 - 67 Q HA 3.865 - 67 Q CA 58.022 - 67 Q CB 28.134 - 67 Q CG 33.798 - 67 Q N 115.942 - 68 I HN 7.171 - 68 I HA 3.540 - 68 I CA 64.153 - 68 I CB 38.183 - 68 I N 118.570 - 69 A HN 7.998 - 69 A HA 3.302 - 69 A CA 54.619 - 69 A CB 16.672 - 69 A N 118.631 - 70 Q HN 6.698 - 70 Q HA 4.017 - 70 Q CA 57.422 - 70 Q CB 27.480 - 70 Q CG 31.473 - 70 Q N 115.304 - 71 F HN 7.796 - 71 F HA 4.340 - 71 F CA 59.140 - 71 F CB 39.731 - 71 F N 118.101 - 72 A HN 7.251 - 72 A HA 3.658 - 72 A CA 48.754 - 72 A CB 17.656 - 72 A N 118.545 - 73 P HA 5.004 - 73 P CA 61.147 - 73 P CB 31.365 - 73 P CG 26.904 - 74 S HN 8.811 - 74 S N 118.514 - 75 A HN 9.255 - 75 A HA 4.213 - 75 A CA 56.234 - 75 A CB 18.194 - 75 A N 125.933 - 76 S HN 8.817 - 76 S HA 4.437 - 76 S CA 61.031 - 76 S CB 65.132 - 76 S N 109.704 - 77 A HN 8.336 - 77 A HA 3.031 - 77 A CA 54.802 - 77 A CB 19.025 - 77 A N 122.804 - 78 F HN 9.610 - 78 F HA 3.503 - 78 F CA 62.922 - 78 F CB 38.470 - 78 F N 122.425 - 79 F HN 7.509 - 79 F HA 3.844 - 79 F CA 62.221 - 79 F CB 39.089 - 79 F N 113.052 - 80 G HN 8.368 - 80 G HA3 4.084 - 80 G CA 46.067 - 80 G N 113.187 - 81 M HN 8.901 - 81 M HA 4.480 - 81 M CA 57.132 - 81 M CB 34.938 - 81 M CG 30.127 - 81 M N 117.588 - 82 S HN 6.165 - 82 S HA 4.506 - 82 S CA 59.084 - 82 S CB 63.550 - 82 S N 108.359 - 83 R HN 9.314 - 83 R HA 4.632 - 83 R CA 55.457 - 83 R CB 29.349 - 83 R CG 31.893 - 83 R N 121.920 - 84 I HN 9.890 - 84 I HA 5.184 - 84 I CA 57.455 - 84 I CB 38.586 - 84 I N 130.103 - 85 G HN 8.690 - 85 G HA3 4.600 - 85 G CA 44.402 - 85 G N 116.068 - 86 M HN 8.424 - 86 M HA 5.781 - 86 M CA 54.536 - 86 M CB 36.185 - 86 M CG 31.610 - 86 M N 118.474 - 93 T HN 8.992 - 93 T HA 5.127 - 93 T CA 63.378 - 93 T CB 70.420 - 93 T N 119.129 - 94 W HN 9.433 - 94 W HA 5.114 - 94 W CA 55.819 - 94 W N 125.818 - 95 L HN 9.451 - 95 L HA 5.280 - 95 L CA 54.087 - 95 L CB 44.047 - 95 L CG 27.153 - 95 L N 125.866 - 96 T HN 9.285 - 96 T HA 4.990 - 96 T CA 60.414 - 96 T CB 70.411 - 96 T N 120.229 - 97 Y HN 8.126 - 97 Y HA 5.762 - 97 Y CA 55.310 - 97 Y CB 42.247 - 97 Y N 114.966 - 98 H HN 8.076 - 98 H HA 5.109 - 98 H CA 55.362 - 98 H CB 33.223 - 98 H N 115.771 - 99 G HN 7.764 - 99 G HA3 3.962 - 99 G CA 45.560 - 99 G N 109.211 - 100 A HN 8.374 - 100 A HA 5.364 - 100 A CA 51.707 - 100 A CB 22.395 - 100 A N 121.792 - 101 I HN 9.810 - 101 I HA 4.410 - 101 I CA 60.560 - 101 I CB 42.265 - 101 I N 123.548 - 102 K HN 8.867 - 102 K HA 3.615 - 102 K CA 57.040 - 102 K CB 32.413 - 102 K CG 24.432 - 102 K N 131.100 - 103 L HN 8.696 - 103 L HA 4.367 - 103 L CA 56.067 - 103 L CB 41.790 - 103 L CG 29.868 - 103 L N 130.423 - 104 D HN 8.813 - 104 D HA 4.455 - 104 D CA 54.052 - 104 D CB 40.750 - 104 D N 121.358 - 109 Q HN 9.026 - 109 Q HA 4.533 - 109 Q CA 55.610 - 109 Q CB 29.290 - 109 Q CG 35.079 - 109 Q N 117.325 - 110 F HN 8.316 - 110 F HA 4.341 - 110 F CA 62.187 - 110 F CB 39.210 - 110 F N 121.305 - 111 K HN 8.547 - 111 K HA 3.474 - 111 K CA 59.993 - 111 K CB 31.207 - 111 K CG 24.820 - 111 K N 116.955 - 112 D HN 7.666 - 112 D HA 4.287 - 112 D CA 57.244 - 112 D CB 40.890 - 112 D N 118.370 - 113 N HN 8.720 - 113 N HA 4.354 - 113 N CA 56.167 - 113 N CB 37.521 - 113 N N 120.267 - 114 V HN 7.934 - 114 V HA 3.164 - 114 V CA 67.581 - 114 V CB 31.509 - 114 V N 120.540 - 115 I HN 7.624 - 115 I HA 3.563 - 115 I CA 65.315 - 115 I CB 38.191 - 115 I N 119.363 - 116 L HN 8.016 - 116 L HA 4.053 - 116 L CA 58.100 - 116 L CB 41.351 - 116 L CG 27.256 - 116 L N 120.681 - 117 L HN 8.383 - 117 L HA 4.074 - 117 L CA 59.003 - 117 L CB 41.794 - 117 L CG 27.073 - 117 L N 117.312 - 118 N HN 8.293 - 118 N HA 4.425 - 118 N CA 56.134 - 118 N CB 38.356 - 118 N N 115.317 - 119 K HN 7.678 - 119 K HA 3.878 - 119 K CA 58.513 - 119 K CB 31.819 - 119 K CG 23.942 - 119 K N 119.079 - 120 H HN 6.824 - 120 H HA 4.142 - 120 H CA 57.639 - 120 H CB 32.739 - 120 H N 113.177 - 121 I HN 7.728 - 121 I HA 3.516 - 121 I CA 65.265 - 121 I CB 38.493 - 121 I N 125.983 - 122 D HN 8.187 - 122 D HA 4.099 - 122 D CA 57.045 - 122 D CB 38.012 - 122 D N 122.977 - 123 A HN 7.176 - 123 A HA 3.816 - 123 A CA 55.247 - 123 A CB 16.993 - 123 A N 124.542 - 124 Y HN 8.605 - 124 Y HA 1.631 - 124 Y CA 57.665 - 124 Y CB 36.072 - 124 Y N 114.857 - 125 K HN 6.199 - 125 K HA 3.520 - 125 K CA 58.464 - 125 K CB 32.371 - 125 K CG 25.480 - 125 K N 120.912 - 126 T HN 7.748 - 126 T HA 4.414 - 126 T CA 61.027 - 126 T CB 69.682 - 126 T N 106.785 - 127 F HN 7.202 - 127 F HA 4.985 - 127 F CA 53.327 - 127 F CB 35.691 - 127 F N 122.977 - 128 P HA 4.296 - 128 P CA 65.004 - 128 P CB 31.787 - 128 P CG 26.966 - -S2 -11 0.321114030074 T -12 0.308692208611 K -13 0.293164254918 K -14 0.338806168098 S -15 0.437557344042 A -16 0.581253942531 A -17 0.684266344479 E -18 0.704573102505 A -19 0.658737102679 S -20 0.587993549159 K -21 0.620644020468 K -22 0.702717750285 P -23 0.863743587385 R -24 0.876074513662 Q -25 0.857653713742 K -26 0.817204991473 R -27 0.799635771995 T -28 0.813445952022 A -29 0.826920200373 T -30 0.83833318831 K -31 0.832981672554 Q -32 0.858179992125 Y -33 0.887341319387 N -34 0.915333824801 V -35 0.915101076281 T -36 0.904350968417 Q -37 0.882035864918 A -38 0.836778539495 F -39 0.774943026687 G -40 0.776171055994 R -41 0.801614216108 R -42 0.846654835431 G -43 0.809989235348 P -44 0.802793161736 E -45 0.814600276033 Q -46 0.819715066486 T -47 0.784438304717 Q -48 0.759832530671 G -49 0.778766839204 N -50 0.820379330441 F -51 0.855226415298 G -52 0.881976615382 D -53 0.904954120389 Q -54 0.916115555988 D -55 0.915319726241 L -56 0.898726566317 I -57 0.874714323221 R -58 0.864656193727 Q -59 0.871240534419 G -60 0.879459917524 T -61 0.866812001605 D -62 0.852279601314 Y -63 0.862317585886 K -64 0.883198766473 H -65 0.900839239141 W -66 0.896264414789 P -67 0.897913145812 Q -68 0.90031505755 I -69 0.898746430264 A -70 0.88679879234 Q -71 0.882951021094 F -72 0.891472556291 A -73 0.897622284969 P -74 0.886727898986 S -75 0.879661113956 A -76 0.890770746947 S -77 0.917905794657 A -78 0.931052016514 F -79 0.910020365457 F -80 0.841351457783 G -81 0.798833526843 M -82 0.8075895093 S -83 0.859568686797 R -84 0.91050174626 I -85 0.915405078861 G -86 0.921748251805 M -93 0.906468031779 T -94 0.902134881149 W -95 0.912224064806 L -96 0.919146593086 T -97 0.911859340919 Y -98 0.879512132502 H -99 0.855514582815 G -100 0.854729250621 A -101 0.84711595628 I -102 0.826792728699 K -103 0.783404675136 L -104 0.768823776391 D -109 0.795056727265 Q -110 0.864978698559 F -111 0.905727249368 K -112 0.917082139152 D -113 0.917069498217 N -114 0.918360579181 V -115 0.913062722769 I -116 0.900974150607 L -117 0.885110248865 L -118 0.880498966838 N -119 0.888336205787 K -120 0.90537066717 H -121 0.91372186955 I -122 0.924862720209 D -123 0.929939964465 A -124 0.934946241313 Y -125 0.907280996695 K -126 0.850503674637 T -127 0.790220371589 F -128 0.758886636444 P - -pH -6.00 diff --git a/train_model/shifts/15514.tab b/train_model/shifts/15514.tab deleted file mode 100644 index f62c574..0000000 --- a/train_model/shifts/15514.tab +++ /dev/null @@ -1,1175 +0,0 @@ -REMARK 18 G HN 7.902 33.547 19.096 -REMARK 18 G CA 44.717 33.547 19.096 -REMARK 18 G N 108.869 33.547 19.096 -REMARK 49 H HN 8.205 43.363 19.096 -REMARK 49 H N 121.706 43.363 19.096 -REMARK 50 E HN 7.728 43.540 19.096 -REMARK 50 E N 119.009 43.540 19.096 -REMARK 51 D HN 9.055 36.627 19.096 -REMARK 51 D N 125.210 36.627 19.096 -REMARK 74 E HN 8.769 32.723 19.096 -REMARK 74 E C 176.133 32.723 19.096 -REMARK 74 E CA 54.670 32.723 19.096 -REMARK 74 E CB 32.420 32.723 19.096 -REMARK 74 E N 122.343 32.723 19.096 -REMARK 76 Q HN 8.892 33.200 19.096 -REMARK 76 Q C 175.922 33.200 19.096 -REMARK 76 Q CA 54.562 33.200 19.096 -REMARK 76 Q CB 31.118 33.200 19.096 -REMARK 76 Q N 124.099 33.200 19.096 -REMARK 77 Y HN 8.439 45.887 19.096 -REMARK 77 Y CA 59.560 45.887 19.096 -REMARK 77 Y CB 37.480 45.887 19.096 -REMARK 77 Y N 120.568 45.887 19.096 -REMARK 78 N HN 7.454 31.593 19.096 -REMARK 78 N C 175.215 31.593 19.096 -REMARK 78 N CA 52.381 31.593 19.096 -REMARK 78 N CB 36.808 31.593 19.096 -REMARK 78 N N 118.103 31.593 19.096 -REMARK 79 S HN 7.994 32.327 19.096 -REMARK 79 S C 173.351 32.327 19.096 -REMARK 79 S CA 60.040 32.327 19.096 -REMARK 79 S CB 61.606 32.327 19.096 -REMARK 79 S N 111.023 32.327 19.096 -REMARK 140 T HN 6.952 31.620 19.096 -REMARK 140 T C 175.445 31.620 19.096 -REMARK 140 T CA 62.461 31.620 19.096 -REMARK 140 T CB 68.916 31.620 19.096 -REMARK 140 T N 107.254 31.620 19.096 -REMARK 165 N HN 9.453 39.590 19.096 -REMARK 165 N C 175.360 39.590 19.096 -REMARK 165 N CA 54.334 39.590 19.096 -REMARK 165 N CB 37.422 39.590 19.096 -REMARK 165 N N 127.151 39.590 19.096 -REMARK 166 G HN 8.722 41.017 19.096 -REMARK 166 G C 173.752 41.017 19.096 -REMARK 166 G CA 45.563 41.017 19.096 -REMARK 166 G N 104.168 41.017 19.096 -REMARK 167 Q HN 7.900 39.487 19.096 -REMARK 167 Q CA 52.284 39.487 19.096 -REMARK 167 Q CB 29.738 39.487 19.096 -REMARK 167 Q N 120.352 39.487 19.096 -REMARK 168 P C 177.321 36.300 19.096 -REMARK 168 P CA 63.880 36.300 19.096 -REMARK 169 E HN 8.062 34.863 19.096 -REMARK 169 E CA 55.073 34.863 19.096 -REMARK 169 E CB 31.733 34.863 19.096 -REMARK 169 E N 123.913 34.863 19.096 -REMARK 200 Q HN 7.640 36.090 19.096 -REMARK 200 Q C 176.851 36.090 19.096 -REMARK 200 Q CA 56.471 36.090 19.096 -REMARK 200 Q CB 28.654 36.090 19.096 -REMARK 200 Q N 115.958 36.090 19.096 -REMARK 201 G HN 7.477 35.520 19.096 -REMARK 201 G C 174.946 35.520 19.096 -REMARK 201 G CA 46.212 35.520 19.096 -REMARK 201 G N 105.413 35.520 19.096 - -DATA SEQUENCE MDKTHTcPPc PAPELLGGPS VFLFPPKPKD TLMISRTPEV TcVVVDVSHE -DATA SEQUENCE DPEVKFNWYV DGVEVHNAKT KPREEQYNST YRVVSVLTVL HQDWLNGKEY -DATA SEQUENCE KcKVSNKALP APIEKTISKA KGQPREPQVY TLPPSRDELT KNQVSLTcLV -DATA SEQUENCE KGFYPSDIAV EWESNGQPEN NYKTTPPVLD SDGSFFLYSK LTVDKSRWQQ -DATA SEQUENCE GNVFScSVMH EALHNHYTQK SLSLSPGK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 D C 175.998 - 2 D CA 54.180 - 2 D CB 41.550 - 3 K HN 8.522 - 3 K C 176.928 - 3 K CA 56.767 - 3 K CB 32.770 - 3 K N 123.013 - 4 T HN 8.138 - 4 T C 174.427 - 4 T CA 62.335 - 4 T CB 69.793 - 4 T N 114.456 - 5 H HN 8.307 - 5 H C 174.273 - 5 H CA 55.481 - 5 H CB 29.181 - 5 H N 121.006 - 6 T HN 8.052 - 6 T C 174.463 - 6 T CA 61.968 - 6 T CB 70.059 - 6 T N 116.427 - 7 c HN 8.493 - 7 c CA 53.019 - 7 c CB 39.752 - 7 c N 123.245 - 9 P C 177.014 - 9 P CA 62.760 - 9 P CB 32.170 - 10 c HN 8.650 - 10 c CA 52.594 - 10 c CB 37.482 - 10 c N 121.958 - 11 P C 175.889 - 11 P CA 62.868 - 11 P CB 32.333 - 12 A HN 8.277 - 12 A CA 50.435 - 12 A CB 18.166 - 12 A N 126.221 - 13 P CA 63.465 - 13 P CB 32.720 - 14 E HN 8.510 - 14 E CA 56.712 - 14 E CB 29.865 - 14 E N 120.603 - 15 L HN 8.160 - 15 L C 177.219 - 15 L CA 55.012 - 15 L CB 42.301 - 15 L N 123.247 - 16 L HN 8.117 - 16 L C 177.771 - 16 L CA 55.199 - 16 L CB 42.472 - 16 L N 123.646 - 17 G HN 8.301 - 17 G C 174.111 - 17 G CA 44.340 - 17 G N 109.961 - 19 P C 177.067 - 20 S HN 8.012 - 20 S C 171.755 - 20 S CA 57.620 - 20 S CB 65.670 - 20 S N 114.460 - 21 V HN 8.041 - 21 V C 174.028 - 21 V CA 60.799 - 21 V CB 35.016 - 21 V N 122.014 - 22 F HN 9.413 - 22 F C 172.678 - 22 F CA 56.017 - 22 F CB 43.329 - 22 F N 125.736 - 23 L HN 8.215 - 23 L C 174.807 - 23 L CA 53.348 - 23 L CB 46.097 - 23 L N 124.184 - 24 F HN 9.340 - 24 F CA 54.728 - 24 F CB 40.045 - 24 F N 125.124 - 28 P C 179.039 - 28 P CA 65.510 - 28 P CB 32.600 - 29 K HN 8.897 - 29 K C 177.235 - 29 K CA 60.538 - 29 K CB 33.002 - 29 K N 116.137 - 30 D HN 6.777 - 30 D C 176.129 - 30 D CA 56.381 - 30 D CB 40.004 - 30 D N 114.152 - 31 T HN 7.071 - 31 T C 175.479 - 31 T CA 63.630 - 31 T CB 69.504 - 31 T N 105.413 - 32 L HN 7.115 - 32 L C 176.925 - 32 L CA 54.950 - 32 L CB 43.560 - 32 L N 117.953 - 33 M HN 7.209 - 33 M C 176.022 - 33 M CA 54.422 - 33 M CB 34.229 - 33 M N 119.587 - 34 I HN 8.271 - 34 I C 175.070 - 34 I CA 62.489 - 34 I CB 38.156 - 34 I N 123.632 - 35 S HN 7.596 - 35 S C 174.667 - 35 S CA 58.348 - 35 S CB 62.948 - 35 S N 112.602 - 36 R HN 7.736 - 36 R C 175.480 - 36 R CA 55.172 - 36 R CB 32.423 - 36 R N 123.331 - 37 T HN 8.467 - 37 T CA 59.091 - 37 T CB 70.353 - 37 T N 116.250 - 38 P C 174.673 - 38 P CA 61.280 - 38 P CB 31.740 - 39 E HN 7.759 - 39 E C 175.342 - 39 E CA 54.110 - 39 E CB 30.240 - 39 E N 118.193 - 40 V HN 8.475 - 40 V C 174.792 - 40 V CA 60.930 - 40 V CB 33.428 - 40 V N 120.892 - 41 T HN 7.907 - 41 T C 172.165 - 41 T CA 62.352 - 41 T CB 70.821 - 41 T N 119.859 - 42 c HN 9.958 - 42 c C 171.782 - 42 c CA 53.223 - 42 c CB 43.233 - 42 c N 130.708 - 43 V HN 9.488 - 43 V C 173.749 - 43 V CA 61.740 - 43 V CB 35.373 - 43 V N 127.436 - 44 V HN 9.306 - 44 V C 174.820 - 44 V CA 60.151 - 44 V CB 33.323 - 44 V N 127.672 - 45 V HN 8.859 - 45 V N 119.735 - 46 D C 175.000 - 46 D CA 50.920 - 46 D CB 44.010 - 47 V HN 8.134 - 47 V C 174.343 - 47 V CA 61.332 - 47 V CB 35.018 - 47 V N 122.900 - 48 S HN 8.305 - 48 S CA 56.762 - 48 S CB 64.760 - 48 S N 118.837 - 54 V C 174.280 - 54 V CA 61.240 - 55 K HN 8.198 - 55 K C 175.618 - 55 K CA 54.698 - 55 K CB 34.607 - 55 K N 126.821 - 56 F HN 8.681 - 56 F C 176.392 - 56 F CA 56.969 - 56 F CB 41.537 - 56 F N 122.037 - 57 N HN 9.235 - 57 N C 171.885 - 57 N CA 53.699 - 57 N CB 43.229 - 57 N N 121.229 - 58 W HN 8.800 - 58 W C 175.452 - 58 W CA 55.806 - 58 W CB 34.476 - 58 W N 123.305 - 59 Y HN 9.207 - 59 Y C 174.953 - 59 Y CA 55.608 - 59 Y CB 41.454 - 59 Y N 117.253 - 60 V HN 8.876 - 60 V C 177.053 - 60 V CA 61.395 - 60 V CB 33.307 - 60 V N 122.270 - 61 D HN 9.895 - 61 D C 176.133 - 61 D CA 55.485 - 61 D CB 39.932 - 61 D N 132.017 - 62 G HN 9.066 - 62 G C 173.739 - 62 G CA 44.969 - 62 G N 102.732 - 63 V HN 7.903 - 63 V C 175.599 - 63 V CA 62.136 - 63 V CB 33.285 - 63 V N 124.615 - 64 E HN 8.927 - 64 E C 176.395 - 64 E CA 57.186 - 64 E CB 28.893 - 64 E N 129.884 - 65 V HN 8.210 - 65 V C 176.919 - 65 V CA 59.717 - 65 V CB 34.749 - 65 V N 119.478 - 66 H HN 8.852 - 66 H C 174.814 - 66 H CA 56.138 - 66 H CB 30.076 - 66 H N 118.180 - 67 N HN 8.156 - 67 N C 174.949 - 67 N CA 53.023 - 67 N CB 37.341 - 67 N N 116.137 - 68 A HN 8.067 - 68 A CA 52.844 - 68 A CB 20.531 - 68 A N 124.428 - 69 K HN 8.486 - 69 K C 174.416 - 69 K CA 55.131 - 69 K CB 34.737 - 69 K N 121.178 - 70 T HN 8.682 - 70 T C 174.813 - 70 T CA 62.260 - 70 T CB 69.610 - 70 T N 122.304 - 71 K HN 8.818 - 71 K CA 55.046 - 71 K CB 31.497 - 71 K N 129.554 - 73 R C 175.008 - 73 R CA 56.490 - 73 R CB 34.868 - 75 E HN 9.132 - 75 E C 176.571 - 75 E CA 57.246 - 75 E CB 30.221 - 75 E N 127.811 - 80 T HN 6.874 - 80 T N 108.388 - 81 Y HN 9.285 - 81 Y C 174.800 - 81 Y N 116.488 - 82 R HN 9.045 - 82 R C 175.464 - 82 R N 123.762 - 83 V HN 9.350 - 83 V C 173.654 - 83 V N 126.787 - 84 V HN 8.339 - 84 V C 173.744 - 84 V CA 61.392 - 84 V CB 35.330 - 84 V N 127.533 - 85 S HN 8.897 - 85 S C 173.731 - 85 S CA 56.050 - 85 S CB 62.699 - 85 S N 121.169 - 86 V HN 8.639 - 86 V C 174.009 - 86 V CA 60.716 - 86 V CB 35.037 - 86 V N 126.360 - 87 L HN 8.508 - 87 L C 175.479 - 87 L CA 52.706 - 87 L CB 43.342 - 87 L N 130.692 - 88 T HN 7.932 - 88 T C 174.014 - 88 T CA 63.395 - 88 T CB 68.895 - 88 T N 123.132 - 89 V HN 7.847 - 89 V C 174.863 - 89 V CA 59.103 - 89 V CB 34.012 - 89 V N 121.198 - 90 L HN 8.441 - 90 L C 178.643 - 90 L CA 54.599 - 90 L CB 41.039 - 90 L N 122.824 - 91 H HN 8.933 - 91 H C 177.185 - 91 H CA 61.687 - 91 H CB 29.836 - 91 H N 123.921 - 92 Q HN 9.176 - 92 Q C 177.720 - 92 Q CA 58.118 - 92 Q CB 28.443 - 92 Q N 113.916 - 93 D HN 6.916 - 93 D C 177.586 - 93 D CA 57.323 - 93 D CB 40.573 - 93 D N 120.066 - 94 W HN 7.636 - 94 W C 180.044 - 94 W CB 28.590 - 94 W N 119.176 - 95 L HN 8.208 - 95 L C 178.151 - 95 L CA 57.546 - 95 L CB 41.137 - 95 L N 116.322 - 96 N HN 7.950 - 96 N C 176.504 - 96 N CA 53.166 - 96 N CB 38.219 - 96 N N 116.299 - 97 G HN 7.674 - 97 G C 175.323 - 97 G CA 46.233 - 97 G N 107.750 - 98 K HN 7.404 - 98 K C 174.816 - 98 K CA 58.511 - 98 K CB 32.252 - 98 K N 118.977 - 99 E HN 8.453 - 99 E C 175.610 - 99 E CA 55.508 - 99 E CB 32.108 - 99 E N 119.707 - 100 Y HN 9.093 - 100 Y C 174.147 - 100 Y CA 58.171 - 100 Y CB 40.399 - 100 Y N 127.435 - 101 K HN 9.388 - 101 K C 173.780 - 101 K CA 54.146 - 101 K CB 36.606 - 101 K N 124.281 - 102 c HN 8.663 - 102 c C 171.216 - 102 c CA 60.458 - 102 c CB 33.761 - 102 c N 125.723 - 103 K HN 9.072 - 103 K C 174.513 - 103 K CA 54.240 - 103 K CB 34.870 - 103 K N 128.890 - 104 V HN 9.175 - 104 V C 174.294 - 104 V CA 62.009 - 104 V CB 35.020 - 104 V N 128.902 - 105 S HN 8.306 - 105 S C 174.481 - 105 S N 118.582 - 106 N C 174.481 - 107 K HN 8.679 - 107 K C 175.036 - 107 K N 122.037 - 108 A HN 8.444 - 108 A CA 50.649 - 108 A CB 18.118 - 108 A N 124.628 - 111 A HN 7.235 - 111 A CA 49.712 - 111 A CB 19.836 - 111 A N 118.652 - 112 P C 176.392 - 112 P CA 63.060 - 112 P CB 32.360 - 113 I HN 8.355 - 113 I C 174.523 - 113 I CA 60.467 - 113 I CB 40.776 - 113 I N 122.958 - 114 E HN 8.478 - 114 E C 175.506 - 114 E CA 54.243 - 114 E CB 33.107 - 114 E N 124.302 - 115 K HN 8.613 - 115 K C 174.302 - 115 K CA 53.987 - 115 K CB 36.882 - 115 K N 122.746 - 116 T HN 8.236 - 116 T C 174.285 - 116 T CA 60.259 - 116 T CB 71.931 - 116 T N 113.699 - 117 I HN 9.359 - 117 I C 171.904 - 117 I CA 60.367 - 117 I CB 43.007 - 117 I N 122.184 - 118 S HN 7.677 - 118 S C 172.942 - 118 S CA 57.374 - 118 S CB 66.039 - 118 S N 115.224 - 119 K HN 8.688 - 119 K CA 56.605 - 119 K CB 31.511 - 119 K N 125.498 - 120 A HN 8.624 - 120 A C 177.710 - 120 A CA 53.416 - 120 A CB 19.216 - 120 A N 129.602 - 121 K HN 8.400 - 121 K C 177.647 - 121 K CA 56.128 - 121 K CB 33.900 - 121 K N 121.184 - 122 G HN 8.532 - 122 G C 173.111 - 122 G CA 43.386 - 122 G N 111.997 - 123 Q HN 8.187 - 123 Q CA 53.997 - 123 Q CB 29.305 - 123 Q N 122.755 - 124 P C 176.785 - 124 P CA 63.310 - 124 P CB 33.070 - 125 R HN 9.417 - 125 R C 174.946 - 125 R CA 55.294 - 125 R CB 34.547 - 125 R N 122.913 - 126 E HN 8.588 - 126 E CA 53.972 - 126 E CB 34.390 - 126 E N 124.363 - 127 P C 175.505 - 127 P CA 62.460 - 127 P CB 32.230 - 128 Q HN 8.978 - 128 Q C 174.157 - 128 Q CA 54.306 - 128 Q CB 30.237 - 128 Q N 121.050 - 129 V HN 7.810 - 129 V C 173.367 - 129 V CA 61.402 - 129 V CB 33.411 - 129 V N 122.684 - 130 Y HN 9.319 - 130 Y C 174.682 - 130 Y CA 55.392 - 130 Y CB 41.426 - 130 Y N 125.292 - 131 T HN 8.626 - 131 T C 174.222 - 131 T CA 58.652 - 131 T CB 69.772 - 131 T N 112.709 - 132 L HN 9.437 - 132 L CA 51.306 - 132 L CB 43.119 - 132 L N 124.579 - 134 P C 177.583 - 134 P CA 62.260 - 134 P CB 31.010 - 135 S HN 8.885 - 135 S C 176.953 - 135 S CA 57.348 - 135 S CB 63.382 - 135 S N 118.302 - 136 R HN 9.029 - 136 R C 179.018 - 136 R CA 59.441 - 136 R CB 29.763 - 136 R N 128.822 - 137 D HN 8.337 - 137 D C 177.221 - 137 D CA 56.398 - 137 D CB 40.747 - 137 D N 118.130 - 138 E HN 7.656 - 138 E C 177.051 - 138 E CA 56.063 - 138 E CB 30.885 - 138 E N 122.350 - 139 L HN 7.148 - 139 L C 176.201 - 139 L CA 56.470 - 139 L CB 40.962 - 139 L N 114.720 - 141 K HN 7.855 - 141 K C 176.060 - 141 K CA 54.220 - 141 K CB 32.812 - 141 K N 122.865 - 142 N HN 8.387 - 142 N C 176.061 - 142 N CA 54.632 - 142 N CB 38.537 - 142 N N 114.598 - 143 Q HN 7.397 - 143 Q C 173.884 - 143 Q CA 54.830 - 143 Q CB 31.904 - 143 Q N 118.491 - 144 V HN 8.628 - 144 V C 173.333 - 144 V CA 58.231 - 144 V CB 34.822 - 144 V N 111.286 - 145 S HN 8.803 - 145 S C 172.771 - 145 S CA 57.485 - 145 S CB 61.711 - 145 S N 115.066 - 146 L HN 9.273 - 146 L C 175.336 - 146 L CA 53.595 - 146 L CB 41.265 - 146 L N 129.302 - 147 T HN 7.906 - 147 T C 172.578 - 147 T CA 62.871 - 147 T CB 70.832 - 147 T N 118.250 - 148 c HN 9.742 - 148 c CA 53.209 - 148 c CB 41.528 - 148 c N 129.213 - 149 L HN 9.397 - 149 L C 172.489 - 149 L CA 53.785 - 149 L CB 42.491 - 149 L N 131.760 - 150 V HN 8.257 - 150 V C 175.099 - 150 V CA 60.569 - 150 V CB 32.348 - 150 V N 127.570 - 151 K HN 9.252 - 151 K C 174.818 - 151 K CA 54.582 - 151 K CB 36.304 - 151 K N 122.768 - 152 G HN 8.252 - 152 G C 174.287 - 152 G CA 45.145 - 152 G N 111.447 - 153 F HN 7.751 - 153 F C 174.618 - 153 F CA 54.248 - 153 F CB 41.486 - 153 F N 111.860 - 154 Y HN 8.276 - 154 Y CA 59.044 - 154 Y CB 42.494 - 154 Y N 120.309 - 155 P C 176.037 - 155 P CA 62.730 - 155 P CB 34.740 - 156 S HN 8.301 - 156 S C 173.044 - 156 S CA 60.113 - 156 S CB 61.374 - 156 S N 112.486 - 157 D HN 6.753 - 157 D C 173.076 - 157 D CA 54.790 - 157 D CB 40.937 - 157 D N 120.875 - 158 I HN 7.943 - 158 I CA 60.567 - 158 I CB 41.511 - 158 I N 124.184 - 159 A HN 8.097 - 159 A C 173.731 - 159 A CA 51.049 - 159 A CB 22.203 - 159 A N 126.686 - 160 V HN 8.128 - 160 V C 174.690 - 160 V CA 61.269 - 160 V CB 34.935 - 160 V N 122.469 - 161 E HN 8.826 - 161 E C 172.815 - 161 E CA 54.726 - 161 E CB 34.018 - 161 E N 126.174 - 162 W HN 7.651 - 162 W C 176.523 - 162 W CA 55.635 - 162 W CB 33.831 - 162 W N 121.275 - 163 E HN 9.074 - 163 E C 175.060 - 163 E CA 55.265 - 163 E CB 34.423 - 163 E N 118.614 - 164 S HN 8.889 - 164 S C 175.568 - 164 S CA 57.978 - 164 S CB 64.506 - 164 S N 113.376 - 171 N C 173.196 - 172 Y HN 7.549 - 172 Y C 174.028 - 172 Y CA 54.572 - 172 Y CB 42.907 - 172 Y N 115.911 - 173 K HN 8.415 - 173 K C 174.932 - 173 K CA 54.314 - 173 K CB 38.906 - 173 K N 119.446 - 174 T HN 9.141 - 174 T C 174.282 - 174 T CA 60.875 - 174 T CB 70.792 - 174 T N 121.589 - 175 T HN 9.544 - 175 T CA 61.687 - 175 T CB 68.636 - 175 T N 118.677 - 177 P C 176.685 - 177 P CA 62.470 - 177 P CB 32.010 - 178 V HN 9.269 - 178 V C 174.291 - 178 V CA 60.997 - 178 V CB 33.853 - 178 V N 127.094 - 179 L HN 8.361 - 179 L C 175.435 - 179 L CA 55.800 - 179 L CB 42.357 - 179 L N 128.322 - 180 D HN 9.542 - 180 D C 178.351 - 180 D CA 51.386 - 180 D CB 43.521 - 180 D N 129.330 - 181 S HN 9.775 - 181 S C 174.311 - 181 S CA 60.335 - 181 S CB 62.990 - 181 S N 116.798 - 182 D HN 7.543 - 182 D C 177.574 - 182 D CA 52.504 - 182 D CB 40.305 - 182 D N 118.031 - 183 G HN 7.639 - 183 G C 172.865 - 183 G CA 44.989 - 183 G N 108.215 - 184 S HN 7.503 - 184 S C 170.549 - 184 S CA 56.991 - 184 S CB 64.778 - 184 S N 115.427 - 185 F HN 8.701 - 185 F C 174.343 - 185 F CA 57.282 - 185 F CB 42.610 - 185 F N 115.903 - 186 F HN 8.678 - 186 F C 172.498 - 186 F CA 55.660 - 186 F CB 42.818 - 186 F N 112.001 - 187 L HN 9.540 - 187 L C 174.394 - 187 L CA 54.839 - 187 L CB 44.866 - 187 L N 115.031 - 188 Y HN 8.019 - 188 Y C 175.088 - 188 Y CA 56.684 - 188 Y CB 44.950 - 188 Y N 115.899 - 189 S HN 9.343 - 189 S C 173.237 - 189 S CA 56.991 - 189 S CB 64.955 - 189 S N 114.951 - 190 K HN 9.508 - 190 K C 175.193 - 190 K CA 55.387 - 190 K CB 34.273 - 190 K N 131.772 - 191 L HN 9.224 - 191 L C 174.693 - 191 L CA 53.546 - 191 L CB 40.660 - 191 L N 134.990 - 192 T HN 8.192 - 192 T C 173.751 - 192 T CA 62.149 - 192 T CB 69.079 - 192 T N 125.749 - 193 V HN 8.365 - 193 V C 174.650 - 193 V CA 58.320 - 193 V CB 36.435 - 193 V N 119.934 - 194 D HN 8.470 - 194 D C 177.436 - 194 D CA 55.413 - 194 D CB 41.091 - 194 D N 123.657 - 195 K HN 8.664 - 195 K C 178.080 - 195 K CA 60.690 - 195 K CB 31.420 - 195 K N 127.313 - 196 S HN 8.769 - 196 S C 176.337 - 196 S CA 61.117 - 196 S N 113.926 - 197 R HN 7.340 - 197 R C 179.280 - 197 R CA 59.240 - 197 R CB 31.335 - 197 R N 120.767 - 198 W HN 9.016 - 198 W C 177.719 - 198 W CA 59.179 - 198 W CB 30.935 - 198 W N 124.836 - 199 Q HN 8.542 - 199 Q C 176.782 - 199 Q CA 58.101 - 199 Q CB 29.086 - 199 Q N 115.700 - 202 N HN 6.778 - 202 N C 173.086 - 202 N CA 54.480 - 202 N CB 39.879 - 202 N N 116.562 - 203 V HN 8.321 - 203 V C 175.745 - 203 V CA 62.236 - 203 V CB 32.680 - 203 V N 121.569 - 204 F HN 9.041 - 204 F C 174.942 - 204 F CA 57.230 - 204 F CB 42.442 - 204 F N 129.207 - 205 S HN 9.471 - 205 S C 171.370 - 205 S CA 57.346 - 205 S CB 64.854 - 205 S N 115.639 - 206 c HN 8.664 - 206 c C 172.189 - 206 c CA 52.083 - 206 c CB 40.295 - 206 c N 126.356 - 207 S HN 8.783 - 207 S C 172.300 - 207 S CA 56.866 - 207 S CB 64.181 - 207 S N 124.071 - 208 V HN 8.357 - 208 V C 173.627 - 208 V CA 60.641 - 208 V CB 35.537 - 208 V N 123.875 - 209 M HN 8.694 - 209 M C 173.621 - 209 M CA 54.426 - 209 M CB 36.732 - 209 M N 123.531 - 210 H HN 6.978 - 210 H C 175.179 - 210 H CA 57.685 - 210 H CB 36.355 - 210 H N 120.389 - 211 E HN 8.621 - 211 E C 175.184 - 211 E CA 58.965 - 211 E CB 29.935 - 211 E N 127.143 - 212 A HN 10.465 - 212 A C 177.980 - 212 A CA 52.219 - 212 A CB 18.950 - 212 A N 124.577 - 213 L HN 7.146 - 213 L C 179.038 - 213 L CA 53.801 - 213 L CB 44.540 - 213 L N 116.957 - 214 H HN 9.370 - 214 H CA 57.603 - 214 H CB 27.754 - 214 H N 126.029 - 215 N HN 9.067 - 215 N C 173.376 - 215 N CA 54.730 - 215 N N 122.583 - 216 H HN 8.443 - 216 H C 173.226 - 216 H CA 54.751 - 216 H CB 27.582 - 216 H N 108.935 - 217 Y HN 7.306 - 217 Y C 174.026 - 217 Y CA 58.192 - 217 Y CB 42.738 - 217 Y N 119.149 - 218 T HN 8.247 - 218 T C 169.405 - 218 T CA 61.111 - 218 T CB 69.603 - 218 T N 122.264 - 219 Q HN 7.638 - 219 Q C 174.283 - 219 Q CA 54.155 - 219 Q CB 32.950 - 219 Q N 120.537 - 220 K HN 8.443 - 220 K C 175.163 - 220 K CA 53.880 - 220 K CB 36.700 - 220 K N 123.831 - 221 S HN 8.636 - 221 S C 174.026 - 221 S CA 58.043 - 221 S CB 65.909 - 221 S N 118.944 - 222 L HN 9.457 - 222 L C 173.892 - 222 L CA 55.632 - 222 L CB 45.399 - 222 L N 124.868 - 223 S HN 8.278 - 223 S C 173.100 - 223 S CA 57.800 - 223 S CB 66.103 - 223 S N 116.180 - 224 L HN 8.700 - 224 L C 177.067 - 224 L CA 55.688 - 224 L CB 41.976 - 224 L N 125.147 - 225 S HN 8.189 - 225 S CA 59.427 - 225 S CB 59.587 - 225 S N 119.676 - 226 P C 177.586 - 226 P CA 63.560 - 226 P CB 32.270 - 227 G HN 8.342 - 227 G C 173.226 - 227 G CA 44.755 - 227 G N 110.166 - 228 K HN 7.740 - 228 K CA 57.478 - 228 K CB 33.697 - 228 K N 126.121 - -S2 -2 0.0617421670182 D -3 0.108861891744 K -4 0.19220180058 T -5 0.389800278719 H -6 0.597459362157 T -7 0.850542587989 C -9 0.861123666007 P -10 0.843321316456 C -11 0.649674336744 P -12 0.509123534547 A -13 0.386710291969 P -14 0.36274687437 E -15 0.360920280142 L -16 0.403535358413 L -17 0.476088189915 G -19 0.707796386079 P -20 0.812959165069 S -21 0.864988366395 V -22 0.890166847125 F -23 0.884372536895 L -24 0.88001218756 F -28 0.88459504597 P -29 0.889442612352 K -30 0.888490804701 D -31 0.863737448273 T -32 0.830717656202 L -33 0.796782722223 M -34 0.77335748252 I -35 0.763586578844 S -36 0.781138344205 R -37 0.805772720863 T -38 0.834194393603 P -39 0.832873206024 E -40 0.865207531515 V -41 0.895440808087 T -42 0.939721941087 C -43 0.924316353638 V -44 0.903927439163 V -45 0.88048678532 V -46 0.869557512113 D -47 0.856929365524 V -48 0.842767023895 S -54 0.799358369335 V -55 0.804825168297 K -56 0.824116628939 F -57 0.859422963656 N -58 0.876177089045 W -59 0.886254373742 Y -60 0.874074109109 V -61 0.855798718812 D -62 0.802405639138 G -63 0.784348603149 V -64 0.77687494401 E -65 0.787051559676 V -66 0.741759308579 H -67 0.729212866294 N -68 0.733502845314 A -69 0.777051239497 K -70 0.777144461656 T -71 0.786553227101 K -73 0.819660580639 R -75 0.810933803937 E -80 0.876266754821 T -81 0.876678464594 Y -82 0.878287108359 R -83 0.884582991207 V -84 0.882919713981 V -85 0.88175514169 S -86 0.878835598839 V -87 0.878165923672 L -88 0.867148913726 T -89 0.87547226432 V -90 0.88401785378 L -91 0.914192478953 H -92 0.922464037062 Q -93 0.929518501695 D -94 0.902245435729 W -95 0.840285095919 L -96 0.79481009258 N -97 0.769554394459 G -98 0.782036755675 K -99 0.803268909081 E -100 0.846034051827 Y -101 0.889535960751 K -102 0.913692428018 C -103 0.894135569466 K -104 0.854741265344 V -105 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-155 0.855592513502 P -156 0.861654811815 S -157 0.880974574524 D -158 0.890111802102 I -159 0.893887664106 A -160 0.885038019473 V -161 0.882485215248 E -162 0.865030816793 W -163 0.845208144014 E -164 0.813287949019 S -171 0.935094261118 N -172 0.925368019042 Y -173 0.904674777972 K -174 0.873267901492 T -175 0.848860488904 T -177 0.839790680942 P -178 0.858712909131 V -179 0.861902405531 L -180 0.882891007746 D -181 0.85827443084 S -182 0.854120211732 D -183 0.838744291384 G -184 0.863157582736 S -185 0.878586159464 F -186 0.902185147444 F -187 0.899395657463 L -188 0.8909832129 Y -189 0.885149785874 S -190 0.882853680576 K -191 0.891344704105 L -192 0.890823075737 T -193 0.902185137579 V -194 0.900524039685 D -195 0.905343251884 K -196 0.89727544334 S -197 0.889619932901 R -198 0.86812522018 W -199 0.854032887675 Q -202 0.834234625423 N -203 0.815193349034 V -204 0.847369619972 F -205 0.88872634268 S -206 0.934353455656 C -207 0.917422001812 S -208 0.909928460607 V -209 0.896836280377 M -210 0.895123634281 H -211 0.873484434262 E -212 0.865200326337 A -213 0.865602867777 L -214 0.867164754566 H -215 0.85772394375 N -216 0.854874991659 H -217 0.86880308152 Y -218 0.887639667031 T -219 0.881305134777 Q -220 0.867566214554 K -221 0.84013200061 S -222 0.819721952507 L -223 0.793905050714 S -224 0.754305509267 L -225 0.729804550085 S -226 0.66977268211 P -227 0.607593984561 G -228 0.562341661256 K - -pH -5.00 diff --git a/train_model/shifts/15518.tab b/train_model/shifts/15518.tab deleted file mode 100644 index 5c5bebf..0000000 --- a/train_model/shifts/15518.tab +++ /dev/null @@ -1,1516 +0,0 @@ -REMARK 43 T HN 7.810 76.310 44.408 -REMARK 43 T C 174.800 76.310 44.408 -REMARK 43 T CA 61.114 76.310 44.408 -REMARK 43 T CB 69.314 76.310 44.408 -REMARK 43 T N 113.500 76.310 44.408 -REMARK 44 T C 175.100 79.310 44.408 -REMARK 44 T CA 62.214 79.310 44.408 -REMARK 44 T CB 69.414 79.310 44.408 -REMARK 45 D HN 8.300 78.953 44.408 -REMARK 45 D C 175.800 78.953 44.408 -REMARK 45 D CA 54.914 78.953 44.408 -REMARK 45 D CB 40.914 78.953 44.408 -REMARK 45 D N 121.700 78.953 44.408 -REMARK 46 K HN 7.940 73.733 44.408 -REMARK 46 K C 176.100 73.733 44.408 -REMARK 46 K CA 55.614 73.733 44.408 -REMARK 46 K CB 32.514 73.733 44.408 -REMARK 46 K N 119.900 73.733 44.408 -REMARK 61 E HN 8.010 83.067 44.408 -REMARK 61 E C 177.500 83.067 44.408 -REMARK 61 E CA 59.014 83.067 44.408 -REMARK 61 E CB 29.214 83.067 44.408 -REMARK 61 E N 121.100 83.067 44.408 -REMARK 62 D C 177.000 112.483 44.408 -REMARK 62 D CA 55.814 112.483 44.408 -REMARK 62 D CB 41.414 112.483 44.408 -REMARK 63 K HN 7.650 139.977 44.408 -REMARK 63 K C 176.900 139.977 44.408 -REMARK 63 K CA 57.014 139.977 44.408 -REMARK 63 K CB 32.914 139.977 44.408 -REMARK 63 K N 118.200 139.977 44.408 -REMARK 64 I HN 7.890 163.183 44.408 -REMARK 64 I C 175.200 163.183 44.408 -REMARK 64 I CA 60.914 163.183 44.408 -REMARK 64 I CB 38.114 163.183 44.408 -REMARK 64 I N 119.100 163.183 44.408 -REMARK 65 K HN 7.740 181.023 44.408 -REMARK 65 K C 176.000 181.023 44.408 -REMARK 65 K CA 56.114 181.023 44.408 -REMARK 65 K CB 30.114 181.023 44.408 -REMARK 65 K N 121.600 181.023 44.408 -REMARK 66 F HN 7.830 191.757 44.408 -REMARK 66 F C 176.300 191.757 44.408 -REMARK 66 F CA 57.314 191.757 44.408 -REMARK 66 F CB 39.414 191.757 44.408 -REMARK 66 F N 121.900 191.757 44.408 -REMARK 67 K HN 8.430 196.543 44.408 -REMARK 67 K C 176.200 196.543 44.408 -REMARK 67 K CA 57.314 196.543 44.408 -REMARK 67 K CB 32.314 196.543 44.408 -REMARK 67 K N 122.800 196.543 44.408 -REMARK 71 P C 177.300 192.613 44.408 -REMARK 71 P CA 63.614 192.613 44.408 -REMARK 71 P CB 31.814 192.613 44.408 -REMARK 72 L HN 8.210 186.200 44.408 -REMARK 72 L C 177.700 186.200 44.408 -REMARK 72 L CA 56.014 186.200 44.408 -REMARK 72 L CB 41.214 186.200 44.408 -REMARK 72 L N 121.300 186.200 44.408 -REMARK 73 Q HN 8.130 176.613 44.408 -REMARK 73 Q C 176.100 176.613 44.408 -REMARK 73 Q CA 56.314 176.613 44.408 -REMARK 73 Q CB 29.214 176.613 44.408 -REMARK 73 Q N 119.500 176.613 44.408 -REMARK 74 E HN 8.220 160.083 44.408 -REMARK 74 E C 176.800 160.083 44.408 -REMARK 74 E CA 56.814 160.083 44.408 -REMARK 74 E CB 29.714 160.083 44.408 -REMARK 74 E N 121.600 160.083 44.408 -REMARK 75 Q HN 8.240 136.980 44.408 -REMARK 75 Q C 176.800 136.980 44.408 -REMARK 75 Q CA 56.814 136.980 44.408 -REMARK 75 Q CB 29.714 136.980 44.408 -REMARK 75 Q N 121.700 136.980 44.408 -REMARK 76 S HN 8.060 110.077 44.408 -REMARK 76 S C 173.700 110.077 44.408 -REMARK 76 S CA 58.414 110.077 44.408 -REMARK 76 S CB 63.514 110.077 44.408 -REMARK 76 S N 116.600 110.077 44.408 -REMARK 260 K HN 7.500 75.413 44.408 -REMARK 260 K C 178.100 75.413 44.408 -REMARK 260 K CA 57.914 75.413 44.408 -REMARK 260 K CB 33.014 75.413 44.408 -REMARK 260 K N 115.500 75.413 44.408 -REMARK 261 T HN 7.640 78.477 44.408 -REMARK 261 T C 174.900 78.477 44.408 -REMARK 261 T CA 63.014 78.477 44.408 -REMARK 261 T CB 70.814 78.477 44.408 -REMARK 261 T N 108.400 78.477 44.408 -REMARK 262 E HN 8.190 77.920 44.408 -REMARK 262 E C 176.700 77.920 44.408 -REMARK 262 E CA 54.514 77.920 44.408 -REMARK 262 E CB 28.714 77.920 44.408 -REMARK 262 E N 123.900 77.920 44.408 -REMARK 263 T HN 8.070 76.757 44.408 -REMARK 263 T C 175.000 76.757 44.408 -REMARK 263 T CA 63.614 76.757 44.408 -REMARK 263 T CB 69.214 76.757 44.408 -REMARK 263 T N 114.800 76.757 44.408 -REMARK 264 D HN 8.570 73.330 44.408 -REMARK 264 D C 175.600 73.330 44.408 -REMARK 264 D CA 54.814 73.330 44.408 -REMARK 264 D CB 40.214 73.330 44.408 -REMARK 264 D N 120.600 73.330 44.408 - -DATA SEQUENCE GSHMQLNPES ADLRALAKHL YDSYIKSFPL TKAKARAILT GKTTDKSPFV -DATA SEQUENCE IYDMNSLMMG EDKIKFKHIT PLQEQSKEVA IRIFQGCQFR SVEAVQEITE -DATA SEQUENCE YAKSIPGFVN LDLNDQVTLL KYGVHEIIYT MLASLMNKDG VLISEGQGFM -DATA SEQUENCE TREFLKSLRK PFGDFMEPKF EFAVKFNALE LDDSDLAIFI AVIILSGDRP -DATA SEQUENCE GLLNVKPIED IQDNLLQALE LQLKLNHPES SQLFAKLLQK MTDLRQIVTE -DATA SEQUENCE HVQLLQVIKK TETDMSLHPL LQEIYKDLY - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 5 Q HN 8.290 - 5 Q C 175.600 - 5 Q CA 55.704 - 5 Q CB 29.384 - 5 Q N 122.400 - 6 L HN 8.220 - 6 L C 176.700 - 6 L CA 54.934 - 6 L CB 42.474 - 6 L N 124.300 - 7 N HN 8.400 - 7 N C 173.600 - 7 N CA 51.364 - 7 N CB 38.524 - 7 N N 121.000 - 8 P C 177.500 - 8 P CA 64.004 - 8 P CB 32.024 - 9 E HN 8.600 - 9 E C 177.500 - 9 E CA 57.104 - 9 E CB 29.484 - 9 E N 119.900 - 10 S HN 8.150 - 10 S C 175.300 - 10 S CA 59.564 - 10 S CB 63.124 - 10 S N 116.800 - 11 A HN 8.280 - 11 A C 179.600 - 11 A CA 54.394 - 11 A CB 18.614 - 11 A N 125.300 - 12 D HN 8.070 - 12 D C 178.700 - 12 D CA 55.764 - 12 D CB 40.224 - 12 D N 119.700 - 13 L HN 8.040 - 13 L C 181.400 - 13 L CA 57.634 - 13 L CB 42.574 - 13 L N 122.800 - 14 R HN 8.250 - 14 R C 179.200 - 14 R CA 57.404 - 14 R CB 27.724 - 14 R N 121.000 - 15 A HN 8.160 - 15 A C 180.900 - 15 A CA 54.994 - 15 A CB 17.814 - 15 A N 125.300 - 16 L HN 7.950 - 16 L C 178.000 - 16 L CA 57.834 - 16 L CB 41.674 - 16 L N 121.900 - 17 A HN 7.520 - 17 A C 179.900 - 17 A CA 55.994 - 17 A CB 19.014 - 17 A N 120.500 - 18 K HN 7.920 - 18 K C 177.600 - 18 K CA 59.204 - 18 K CB 32.224 - 18 K N 120.400 - 19 H HN 8.340 - 19 H C 179.400 - 19 H CA 59.964 - 19 H CB 30.824 - 19 H N 120.500 - 20 L HN 8.420 - 20 L C 178.600 - 20 L CA 57.634 - 20 L CB 39.874 - 20 L N 119.300 - 21 Y HN 8.250 - 21 Y C 176.800 - 21 Y CA 60.764 - 21 Y CB 37.324 - 21 Y N 120.900 - 22 D HN 8.760 - 22 D C 179.800 - 22 D CA 57.464 - 22 D CB 39.724 - 22 D N 120.000 - 23 S HN 7.990 - 23 S C 176.500 - 23 S CA 61.164 - 23 S CB 62.324 - 23 S N 115.800 - 24 Y HN 9.070 - 24 Y C 176.600 - 24 Y CA 60.964 - 24 Y CB 38.824 - 24 Y N 129.400 - 25 I HN 8.390 - 25 I C 178.900 - 25 I CA 62.084 - 25 I CB 36.494 - 25 I N 118.200 - 26 K HN 7.200 - 26 K C 178.200 - 26 K CA 58.504 - 26 K CB 32.824 - 26 K N 118.500 - 27 S HN 7.480 - 27 S C 172.700 - 27 S CA 61.264 - 27 S CB 64.124 - 27 S N 114.600 - 28 F HN 7.310 - 28 F C 173.300 - 28 F CA 53.564 - 28 F CB 37.924 - 28 F N 118.700 - 29 P C 177.600 - 29 P CA 64.604 - 29 P CB 32.624 - 30 L HN 7.710 - 30 L C 174.800 - 30 L CA 53.634 - 30 L CB 41.174 - 30 L N 119.400 - 31 T HN 6.890 - 31 T C 173.900 - 31 T CA 60.144 - 31 T CB 69.824 - 31 T N 115.500 - 32 K HN 10.520 - 32 K C 179.100 - 32 K CA 61.204 - 32 K CB 32.024 - 32 K N 124.900 - 33 A HN 9.270 - 33 A C 181.700 - 33 A CA 55.294 - 33 A CB 18.214 - 33 A N 121.100 - 34 K HN 7.620 - 34 K C 178.800 - 34 K CA 59.204 - 34 K CB 33.024 - 34 K N 119.000 - 35 A HN 8.470 - 35 A C 179.900 - 35 A CA 55.494 - 35 A CB 19.514 - 35 A N 122.700 - 36 R HN 9.170 - 36 R C 179.600 - 36 R CA 58.104 - 36 R CB 28.424 - 36 R N 116.200 - 37 A HN 7.500 - 37 A C 179.800 - 37 A CA 55.294 - 37 A CB 17.814 - 37 A N 123.300 - 38 I HN 7.660 - 38 I C 179.600 - 38 I CA 65.184 - 38 I CB 38.594 - 38 I N 119.300 - 39 L HN 8.500 - 39 L C 178.800 - 39 L CA 57.434 - 39 L CB 42.674 - 39 L N 119.300 - 40 T HN 7.790 - 40 T C 175.600 - 40 T CA 61.944 - 40 T CB 70.224 - 40 T N 108.100 - 41 G HN 7.510 - 41 G C 174.800 - 41 G CA 45.714 - 41 G N 110.700 - 42 K HN 8.230 - 42 K C 177.000 - 42 K CA 55.904 - 42 K CB 32.424 - 42 K N 120.700 - 47 S HN 8.090 - 47 S CA 56.964 - 47 S CB 62.724 - 47 S N 119.500 - 49 F C 177.800 - 49 F CA 63.264 - 49 F CB 36.424 - 50 V HN 7.690 - 50 V C 180.300 - 50 V CA 59.854 - 50 V CB 29.914 - 50 V N 120.600 - 51 I HN 7.950 - 51 I C 176.500 - 51 I CA 63.484 - 51 I CB 35.994 - 51 I N 120.400 - 52 Y HN 7.950 - 52 Y C 176.200 - 52 Y CA 61.364 - 52 Y CB 39.624 - 52 Y N 122.600 - 53 D HN 8.660 - 53 D C 179.000 - 53 D CA 58.364 - 53 D CB 41.624 - 53 D N 115.800 - 54 M C 177.300 - 54 M CA 59.104 - 54 M CB 32.184 - 55 N HN 8.040 - 55 N C 177.700 - 55 N CA 56.664 - 55 N CB 38.124 - 55 N N 118.000 - 56 S HN 8.840 - 56 S C 177.500 - 56 S CA 61.364 - 56 S CB 68.724 - 56 S N 116.900 - 57 L HN 7.820 - 57 L C 178.100 - 57 L CA 58.834 - 57 L CB 40.474 - 57 L N 125.400 - 58 M HN 7.890 - 58 M C 179.400 - 58 M CA 58.104 - 58 M CB 32.584 - 58 M N 117.300 - 59 M HN 8.140 - 59 M C 178.400 - 59 M CA 57.804 - 59 M CB 32.784 - 59 M N 119.400 - 60 G HN 8.450 - 60 G C 174.700 - 60 G CA 45.914 - 60 G N 109.700 - 78 E C 176.400 - 78 E CA 56.504 - 78 E CB 30.084 - 79 V HN 8.050 - 79 V C 175.700 - 79 V CA 62.254 - 79 V CB 32.914 - 79 V N 122.000 - 80 A HN 8.240 - 80 A C 177.400 - 80 A CA 52.294 - 80 A CB 19.414 - 80 A N 128.400 - 81 I HN 8.060 - 81 I C 175.400 - 81 I CA 61.284 - 81 I CB 38.794 - 81 I N 121.700 - 82 R HN 7.830 - 82 R C 180.800 - 82 R CA 57.304 - 82 R CB 31.624 - 82 R N 130.500 - 85 Q C 179.000 - 85 Q CA 58.504 - 85 Q CB 28.284 - 86 G HN 8.010 - 86 G C 175.600 - 86 G CA 46.614 - 86 G N 108.200 - 87 C HN 7.740 - 87 C C 175.400 - 87 C CA 62.964 - 87 C CB 25.324 - 87 C N 123.000 - 88 Q HN 6.980 - 88 Q C 176.600 - 88 Q CA 59.404 - 88 Q CB 28.584 - 88 Q N 118.100 - 89 F HN 7.430 - 89 F C 178.700 - 89 F CA 61.164 - 89 F CB 38.324 - 89 F N 116.700 - 90 R HN 7.310 - 90 R C 177.200 - 90 R CA 57.204 - 90 R CB 28.424 - 90 R N 119.200 - 91 S HN 8.390 - 91 S C 176.500 - 91 S CA 61.664 - 91 S CB 63.424 - 91 S N 116.300 - 92 V HN 7.660 - 92 V C 178.600 - 92 V CA 67.154 - 92 V CB 31.514 - 92 V N 115.700 - 93 E HN 7.230 - 93 E C 179.000 - 93 E CA 59.304 - 93 E CB 30.984 - 93 E N 120.200 - 94 A HN 8.980 - 94 A C 180.800 - 94 A CA 54.794 - 94 A CB 17.214 - 94 A N 124.400 - 95 V HN 8.850 - 95 V C 179.500 - 95 V CA 67.154 - 95 V CB 31.514 - 95 V N 119.200 - 96 Q HN 7.390 - 96 Q C 178.600 - 96 Q CA 59.304 - 96 Q CB 27.784 - 96 Q N 121.500 - 97 E HN 7.770 - 97 E C 178.700 - 97 E CA 59.204 - 97 E CB 29.484 - 97 E N 121.400 - 98 I HN 8.360 - 98 I C 177.300 - 98 I CA 65.484 - 98 I CB 38.594 - 98 I N 118.300 - 99 T HN 8.120 - 99 T C 175.500 - 99 T CA 67.444 - 99 T CB 68.524 - 99 T N 117.400 - 100 E HN 7.460 - 100 E C 179.500 - 100 E CA 59.004 - 100 E CB 28.884 - 100 E N 120.500 - 101 Y HN 7.910 - 101 Y C 178.700 - 101 Y CA 61.264 - 101 Y CB 38.424 - 101 Y N 121.600 - 102 A HN 8.770 - 102 A C 178.100 - 102 A CA 54.394 - 102 A CB 17.814 - 102 A N 122.800 - 103 K HN 7.030 - 103 K C 178.300 - 103 K CA 58.704 - 103 K CB 32.124 - 103 K N 111.100 - 104 S HN 7.840 - 104 S C 175.100 - 104 S CA 58.764 - 104 S CB 63.924 - 104 S N 116.500 - 105 I HN 7.610 - 105 I C 175.000 - 105 I CA 60.684 - 105 I CB 38.394 - 105 I N 128.000 - 106 P C 176.200 - 106 P CA 65.104 - 106 P CB 31.224 - 107 G HN 8.610 - 107 G C 176.600 - 107 G CA 44.714 - 107 G N 112.500 - 108 F HN 8.270 - 108 F C 177.100 - 108 F CA 62.864 - 108 F CB 40.524 - 108 F N 124.500 - 109 V HN 8.170 - 109 V C 176.000 - 109 V CA 63.354 - 109 V CB 31.114 - 109 V N 107.400 - 110 N HN 7.070 - 110 N C 175.900 - 110 N CA 52.764 - 110 N CB 39.124 - 110 N N 116.900 - 111 L HN 7.140 - 111 L C 177.600 - 111 L CA 54.134 - 111 L CB 42.174 - 111 L N 121.100 - 112 D HN 9.080 - 112 D C 177.600 - 112 D CA 55.464 - 112 D CB 43.024 - 112 D N 124.300 - 113 L HN 8.580 - 113 L C 179.100 - 113 L CA 58.734 - 113 L CB 42.174 - 113 L N 128.500 - 114 N HN 8.660 - 114 N C 178.100 - 114 N CA 56.464 - 114 N CB 38.124 - 114 N N 115.700 - 115 D HN 7.550 - 115 D C 177.900 - 115 D CA 57.264 - 115 D CB 39.424 - 115 D N 121.000 - 116 Q HN 8.010 - 116 Q C 178.300 - 116 Q CA 60.304 - 116 Q CB 29.184 - 116 Q N 119.900 - 117 V HN 7.460 - 117 V C 179.300 - 117 V CA 66.854 - 117 V CB 31.714 - 117 V N 117.300 - 118 T HN 8.340 - 118 T C 176.100 - 118 T CA 66.944 - 118 T CB 68.424 - 118 T N 120.900 - 119 L HN 8.900 - 119 L C 182.300 - 119 L CA 57.934 - 119 L CB 40.474 - 119 L N 120.500 - 120 L HN 8.060 - 120 L C 177.500 - 120 L CA 58.034 - 120 L CB 41.674 - 120 L N 120.800 - 121 K HN 8.640 - 121 K C 176.500 - 121 K CA 60.204 - 121 K CB 33.424 - 121 K N 122.300 - 122 Y HN 7.440 - 122 Y C 176.800 - 122 Y CA 59.864 - 122 Y CB 39.424 - 122 Y N 109.400 - 123 G HN 7.960 - 123 G C 175.700 - 123 G CA 45.714 - 123 G N 106.200 - 124 V HN 8.120 - 124 V C 177.200 - 124 V CA 67.554 - 124 V CB 31.414 - 124 V N 116.100 - 125 H HN 8.770 - 125 H C 176.400 - 125 H CA 64.164 - 125 H CB 29.724 - 125 H N 119.000 - 126 E HN 7.010 - 126 E C 179.700 - 126 E CA 59.804 - 126 E CB 29.584 - 126 E N 118.100 - 127 I HN 7.590 - 127 I C 177.400 - 127 I CA 64.884 - 127 I CB 36.594 - 127 I N 119.600 - 128 I HN 8.620 - 128 I C 179.500 - 128 I CA 66.484 - 128 I CB 36.994 - 128 I N 124.000 - 129 Y HN 7.630 - 129 Y C 177.800 - 129 Y CA 59.864 - 129 Y CB 35.524 - 129 Y N 117.600 - 130 T HN 7.340 - 130 T C 176.200 - 130 T CA 68.544 - 130 T CB 68.024 - 130 T N 118.500 - 131 M HN 8.450 - 131 M C 179.200 - 131 M CA 58.604 - 131 M CB 32.184 - 131 M N 119.200 - 132 L HN 8.570 - 132 L C 179.300 - 132 L CA 57.134 - 132 L CB 42.474 - 132 L N 123.400 - 133 A HN 7.100 - 133 A C 179.500 - 133 A CA 55.694 - 133 A CB 16.814 - 133 A N 118.400 - 134 S HN 7.280 - 134 S C 173.600 - 134 S CA 60.964 - 134 S CB 63.124 - 134 S N 112.600 - 135 L HN 7.590 - 135 L C 175.000 - 135 L CA 54.234 - 135 L CB 42.174 - 135 L N 118.600 - 136 M HN 7.430 - 136 M C 177.000 - 136 M CA 55.404 - 136 M CB 37.284 - 136 M N 117.400 - 137 N HN 8.760 - 137 N C 175.600 - 137 N CA 51.564 - 137 N CB 40.124 - 137 N N 118.800 - 138 K HN 8.330 - 138 K C 175.900 - 138 K CA 58.704 - 138 K CB 31.924 - 138 K N 113.500 - 139 D HN 8.300 - 139 D C 178.000 - 139 D CA 54.864 - 139 D CB 43.324 - 139 D N 116.000 - 140 G HN 8.160 - 140 G C 169.000 - 140 G CA 47.714 - 140 G N 111.700 - 141 V HN 8.130 - 141 V C 172.600 - 141 V CA 57.454 - 141 V CB 37.014 - 141 V N 116.600 - 142 L HN 8.630 - 142 L C 176.100 - 142 L CA 55.134 - 142 L CB 44.274 - 142 L N 127.900 - 143 I HN 8.330 - 143 I C 176.800 - 143 I CA 58.884 - 143 I CB 42.294 - 143 I N 113.600 - 144 S HN 8.640 - 144 S C 176.000 - 144 S CA 58.264 - 144 S CB 61.724 - 144 S N 117.300 - 145 E HN 9.040 - 145 E C 176.000 - 145 E CA 57.704 - 145 E CB 27.484 - 145 E N 116.900 - 146 G HN 7.800 - 146 G C 173.300 - 146 G CA 44.614 - 146 G N 104.700 - 147 Q HN 7.860 - 147 Q C 176.800 - 147 Q CA 57.304 - 147 Q CB 31.184 - 147 Q N 116.800 - 148 G HN 7.940 - 148 G C 171.200 - 148 G CA 42.914 - 148 G N 104.200 - 149 F HN 8.930 - 149 F C 173.100 - 149 F CA 56.464 - 149 F CB 41.924 - 149 F N 123.800 - 150 M HN 8.910 - 150 M C 175.800 - 150 M CA 54.004 - 150 M CB 35.784 - 150 M N 128.500 - 151 T HN 8.480 - 151 T C 174.500 - 151 T CA 61.944 - 151 T CB 69.724 - 151 T N 115.900 - 152 R HN 8.600 - 152 R C 179.300 - 152 R CA 58.904 - 152 R CB 31.024 - 152 R N 126.400 - 153 E HN 8.640 - 153 E C 178.700 - 153 E CA 59.204 - 153 E CB 29.284 - 153 E N 119.000 - 154 F HN 7.860 - 154 F C 179.100 - 154 F CA 59.664 - 154 F CB 38.524 - 154 F N 121.900 - 155 L HN 7.680 - 155 L C 177.400 - 155 L CA 58.134 - 155 L CB 41.974 - 155 L N 120.200 - 156 K HN 7.690 - 156 K C 177.200 - 156 K CA 57.404 - 156 K CB 32.824 - 156 K N 117.000 - 157 S HN 7.590 - 157 S C 174.300 - 157 S CA 59.164 - 157 S CB 63.924 - 157 S N 114.600 - 158 L HN 6.640 - 158 L C 176.500 - 158 L CA 54.334 - 158 L CB 42.774 - 158 L N 121.100 - 159 R HN 8.670 - 159 R C 176.300 - 159 R CA 55.604 - 159 R CB 29.924 - 159 R N 120.800 - 160 K HN 8.700 - 160 K C 176.200 - 160 K CA 55.604 - 160 K CB 31.724 - 160 K N 124.300 - 161 P C 176.300 - 161 P CA 64.004 - 161 P CB 33.524 - 162 F HN 8.780 - 162 F C 177.700 - 162 F CA 61.664 - 162 F CB 38.624 - 162 F N 124.600 - 163 G HN 7.410 - 163 G C 174.500 - 163 G CA 45.914 - 163 G N 105.400 - 164 D HN 7.750 - 164 D C 177.200 - 164 D CA 54.564 - 164 D CB 41.324 - 164 D N 120.100 - 165 F HN 7.130 - 165 F C 177.900 - 165 F CA 62.264 - 165 F CB 39.424 - 165 F N 117.500 - 166 M HN 8.480 - 166 M C 179.400 - 166 M CA 54.804 - 166 M CB 29.684 - 166 M N 115.600 - 167 E HN 8.470 - 167 E C 174.700 - 167 E CA 60.704 - 167 E CB 27.684 - 167 E N 124.900 - 168 P C 180.100 - 168 P CA 65.304 - 168 P CB 31.724 - 169 K HN 7.350 - 169 K C 178.500 - 169 K CA 60.504 - 169 K CB 31.724 - 169 K N 118.400 - 170 F HN 8.050 - 170 F C 178.800 - 170 F CA 62.664 - 170 F CB 38.924 - 170 F N 119.700 - 171 E HN 8.350 - 171 E C 179.900 - 171 E CA 59.304 - 171 E CB 29.484 - 171 E N 118.000 - 172 F HN 7.660 - 172 F C 177.000 - 172 F CA 60.864 - 172 F CB 38.924 - 172 F N 119.600 - 173 A HN 8.620 - 173 A C 179.100 - 173 A CA 55.994 - 173 A CB 20.714 - 173 A N 123.200 - 174 V HN 8.230 - 174 V C 179.600 - 174 V CA 66.654 - 174 V CB 31.914 - 174 V N 116.800 - 175 K HN 6.790 - 175 K C 178.800 - 175 K CA 58.704 - 175 K CB 32.624 - 175 K N 119.000 - 176 F HN 8.910 - 176 F C 179.500 - 176 F CA 61.864 - 176 F CB 40.224 - 176 F N 123.500 - 177 N HN 9.520 - 177 N C 179.100 - 177 N CA 54.564 - 177 N CB 36.924 - 177 N N 119.900 - 178 A HN 7.050 - 178 A C 178.200 - 178 A CA 53.694 - 178 A CB 17.614 - 178 A N 123.700 - 179 L HN 7.220 - 179 L C 176.100 - 179 L CA 55.834 - 179 L CB 40.474 - 179 L N 116.300 - 180 E HN 7.320 - 180 E C 175.600 - 180 E CA 56.504 - 180 E CB 26.484 - 180 E N 110.200 - 181 L HN 8.030 - 181 L C 178.500 - 181 L CA 54.934 - 181 L CB 41.574 - 181 L N 116.700 - 182 D HN 9.630 - 182 D C 176.900 - 182 D CA 51.464 - 182 D CB 42.824 - 182 D N 123.100 - 183 D HN 8.780 - 183 D C 176.300 - 183 D CA 58.964 - 183 D CB 43.924 - 183 D N 117.000 - 184 S HN 8.140 - 184 S C 176.600 - 184 S CA 61.464 - 184 S N 116.100 - 185 D HN 7.580 - 185 D C 179.200 - 185 D CA 57.064 - 185 D CB 42.824 - 185 D N 123.300 - 186 L HN 8.520 - 186 L C 178.400 - 186 L CA 57.934 - 186 L CB 42.674 - 186 L N 120.600 - 187 A HN 8.110 - 187 A C 179.800 - 187 A CA 55.494 - 187 A CB 18.614 - 187 A N 119.000 - 188 I HN 6.990 - 188 I CA 63.884 - 188 I CB 38.794 - 188 I N 114.200 - 194 I C 177.700 - 194 I CA 64.984 - 194 I CB 36.794 - 195 L HN 7.480 - 195 L C 173.400 - 195 L CA 51.634 - 195 L CB 35.974 - 195 L N 126.200 - 196 S HN 6.820 - 196 S C 174.400 - 196 S CA 58.364 - 196 S CB 64.224 - 196 S N 113.800 - 197 G HN 8.560 - 197 G C 173.100 - 197 G CA 45.214 - 197 G N 111.800 - 198 D HN 8.100 - 198 D C 176.800 - 198 D CA 52.364 - 198 D CB 39.624 - 198 D N 117.100 - 199 R HN 6.620 - 199 R C 173.300 - 199 R CA 52.504 - 199 R CB 27.424 - 199 R N 116.500 - 200 P C 177.400 - 200 P CA 63.104 - 200 P CB 31.824 - 201 G HN 8.390 - 201 G C 176.200 - 201 G CA 44.814 - 201 G N 107.700 - 202 L HN 6.780 - 202 L C 177.300 - 202 L CA 54.734 - 202 L CB 43.174 - 202 L N 120.200 - 203 L HN 11.530 - 203 L C 178.900 - 203 L CA 56.734 - 203 L CB 42.374 - 203 L N 128.200 - 204 N HN 8.980 - 204 N C 174.700 - 204 N CA 51.064 - 204 N CB 38.224 - 204 N N 120.300 - 205 V HN 8.340 - 205 V C 177.600 - 205 V CA 66.354 - 205 V CB 32.714 - 205 V N 122.600 - 206 K HN 8.260 - 206 K C 175.000 - 206 K CA 60.704 - 206 K CB 29.324 - 206 K N 121.600 - 207 P C 179.500 - 207 P CA 65.504 - 207 P CB 31.024 - 208 I HN 6.730 - 208 I C 177.200 - 208 I CA 65.384 - 208 I CB 38.894 - 208 I N 118.600 - 209 E HN 8.130 - 209 E C 179.500 - 209 E CA 59.404 - 209 E CB 29.384 - 209 E N 120.500 - 210 D HN 8.470 - 210 D C 179.600 - 210 D CA 57.464 - 210 D CB 40.024 - 210 D N 119.400 - 211 I HN 7.440 - 211 I C 179.100 - 211 I CA 65.484 - 211 I CB 38.694 - 211 I N 121.100 - 212 Q HN 9.080 - 212 Q C 178.400 - 212 Q CA 60.004 - 212 Q CB 28.184 - 212 Q N 121.900 - 213 D HN 8.870 - 213 D C 178.900 - 213 D CA 57.864 - 213 D CB 41.124 - 213 D N 118.400 - 214 N HN 7.180 - 214 N C 177.700 - 214 N CA 56.464 - 214 N CB 39.024 - 214 N N 118.500 - 215 L HN 8.300 - 215 L C 179.100 - 215 L CA 57.834 - 215 L CB 43.074 - 215 L N 119.900 - 216 L HN 9.330 - 216 L C 180.100 - 216 L CA 58.434 - 216 L CB 42.074 - 216 L N 121.800 - 217 Q HN 7.990 - 217 Q C 180.000 - 217 Q CA 59.304 - 217 Q CB 29.084 - 217 Q N 119.600 - 218 A HN 8.430 - 218 A C 180.100 - 218 A CA 54.894 - 218 A CB 17.214 - 218 A N 122.900 - 219 L HN 9.110 - 219 L C 176.700 - 219 L CA 57.734 - 219 L CB 41.774 - 219 L N 122.700 - 220 E HN 8.500 - 220 E C 178.700 - 220 E CA 60.404 - 220 E CB 28.784 - 220 E N 121.300 - 221 L HN 7.430 - 221 L C 177.600 - 221 L CA 57.734 - 221 L CB 41.574 - 221 L N 118.800 - 222 Q HN 7.950 - 222 Q C 178.100 - 222 Q CA 58.204 - 222 Q CB 27.484 - 222 Q N 118.700 - 223 L HN 8.520 - 223 L C 179.600 - 223 L CA 58.134 - 223 L CB 41.074 - 223 L N 117.300 - 224 K HN 7.790 - 224 K C 178.600 - 224 K CA 59.204 - 224 K CB 32.324 - 224 K N 121.100 - 225 L HN 7.930 - 225 L C 179.300 - 225 L CA 56.434 - 225 L CB 42.274 - 225 L N 117.100 - 226 N HN 8.400 - 226 N C 175.200 - 226 N CA 53.064 - 226 N CB 40.524 - 226 N N 116.000 - 227 H HN 7.710 - 227 H C 173.200 - 227 H CA 51.964 - 227 H CB 28.524 - 227 H N 115.100 - 228 P C 178.100 - 228 P CA 64.904 - 228 P CB 31.924 - 229 E HN 8.930 - 229 E C 176.600 - 229 E CA 56.504 - 229 E CB 28.584 - 229 E N 117.600 - 230 S HN 7.570 - 230 S C 175.100 - 230 S CA 56.564 - 230 S CB 62.824 - 230 S N 117.100 - 232 Q C 175.500 - 232 Q CA 56.104 - 232 Q CB 27.684 - 233 L HN 7.180 - 233 L C 177.300 - 233 L CA 58.334 - 233 L CB 41.574 - 233 L N 121.300 - 234 F HN 8.570 - 234 F C 175.900 - 234 F CA 61.164 - 234 F CB 38.324 - 234 F N 118.600 - 235 A HN 7.910 - 235 A C 181.400 - 235 A CA 55.094 - 235 A CB 18.314 - 235 A N 120.100 - 236 K HN 8.080 - 236 K C 179.700 - 236 K CA 59.204 - 236 K CB 32.724 - 236 K N 118.100 - 237 L HN 8.620 - 237 L C 178.800 - 237 L CA 57.534 - 237 L CB 41.374 - 237 L N 122.300 - 238 L HN 7.960 - 238 L C 181.700 - 238 L CA 58.034 - 238 L CB 40.274 - 238 L N 118.500 - 239 Q HN 7.520 - 239 Q C 178.500 - 239 Q CA 58.404 - 239 Q CB 28.284 - 239 Q N 118.600 - 240 K HN 7.850 - 240 K C 178.600 - 240 K CA 56.404 - 240 K CB 31.024 - 240 K N 116.600 - 241 M HN 7.870 - 241 M C 178.800 - 241 M CA 60.204 - 241 M CB 32.584 - 241 M N 117.200 - 242 T HN 7.530 - 242 T C 177.000 - 242 T CA 66.044 - 242 T CB 68.424 - 242 T N 115.500 - 243 D HN 7.550 - 243 D C 179.100 - 243 D CA 57.464 - 243 D CB 40.224 - 243 D N 123.900 - 244 L HN 8.030 - 244 L C 178.200 - 244 L CA 57.934 - 244 L CB 43.474 - 244 L N 120.100 - 245 R HN 7.340 - 245 R C 179.200 - 245 R CA 59.804 - 245 R CB 29.124 - 245 R N 117.200 - 246 Q HN 7.400 - 246 Q C 178.200 - 246 Q CA 58.504 - 246 Q CB 27.784 - 246 Q N 119.300 - 247 I HN 7.660 - 247 I C 179.700 - 247 I CA 64.384 - 247 I CB 37.194 - 247 I N 120.200 - 248 V HN 7.840 - 248 V C 177.900 - 248 V CA 67.354 - 248 V CB 32.014 - 248 V N 121.500 - 249 T HN 8.010 - 249 T C 177.400 - 249 T CA 66.644 - 249 T CB 68.624 - 249 T N 114.700 - 250 E HN 8.050 - 250 E C 178.300 - 250 E CA 59.104 - 250 E CB 30.084 - 250 E N 122.400 - 251 H HN 8.040 - 251 H C 177.300 - 251 H CA 60.364 - 251 H CB 31.724 - 251 H N 123.000 - 252 V HN 8.360 - 252 V C 178.500 - 252 V CA 66.854 - 252 V CB 32.014 - 252 V N 118.200 - 253 Q HN 7.340 - 253 Q C 179.200 - 253 Q CA 58.804 - 253 Q CB 27.684 - 253 Q N 118.200 - 254 L HN 7.530 - 254 L C 179.800 - 254 L CA 57.634 - 254 L CB 41.474 - 254 L N 122.300 - 255 L HN 8.180 - 255 L C 180.300 - 255 L CA 57.934 - 255 L CB 41.274 - 255 L N 120.400 - 256 Q HN 7.900 - 256 Q C 178.700 - 256 Q CA 58.604 - 256 Q CB 27.884 - 256 Q N 119.200 - 257 V HN 7.540 - 257 V C 180.000 - 257 V CA 66.554 - 257 V CB 31.414 - 257 V N 121.200 - 258 I HN 7.580 - 258 I C 177.200 - 258 I CA 64.484 - 258 I CB 36.794 - 258 I N 121.400 - 259 K HN 7.740 - 259 K C 177.900 - 259 K CA 58.504 - 259 K CB 32.224 - 259 K N 120.000 - 265 M HN 7.680 - 265 M C 175.100 - 265 M CA 54.804 - 265 M CB 32.784 - 265 M N 120.000 - 266 S HN 8.120 - 266 S C 173.900 - 266 S CA 57.464 - 266 S CB 64.524 - 266 S N 117.600 - 267 L HN 8.500 - 267 L C 177.300 - 267 L CA 53.834 - 267 L CB 43.974 - 267 L N 124.300 - 268 H HN 8.700 - 268 H C 175.100 - 268 H CA 55.964 - 268 H CB 31.924 - 268 H N 125.800 - 269 P C 179.100 - 269 P CA 66.004 - 269 P CB 32.324 - 270 L HN 11.270 - 270 L C 180.100 - 270 L CA 58.534 - 270 L CB 42.274 - 270 L N 124.700 - 271 L HN 7.130 - 271 L C 179.100 - 271 L CA 56.734 - 271 L CB 41.474 - 271 L N 116.100 - 272 Q HN 8.510 - 272 Q C 178.600 - 272 Q CA 59.704 - 272 Q CB 28.484 - 272 Q N 118.600 - 273 E HN 7.590 - 273 E C 178.600 - 273 E CA 58.904 - 273 E CB 29.284 - 273 E N 118.000 - 274 I HN 7.490 - 274 I C 177.900 - 274 I CA 65.784 - 274 I CB 38.794 - 274 I N 120.600 - 275 Y HN 8.130 - 275 Y C 177.000 - 275 Y CA 59.964 - 275 Y CB 37.524 - 275 Y N 114.700 - 276 K HN 7.430 - 276 K C 176.800 - 276 K CA 58.504 - 276 K CB 31.624 - 276 K N 123.300 - 277 D HN 8.760 - 277 D C 175.100 - 277 D CA 55.864 - 277 D CB 39.824 - 277 D N 122.500 - 278 L HN 7.580 - 278 L C 176.100 - 278 L CA 56.434 - 278 L CB 42.874 - 278 L N 121.600 - 279 Y HN 7.650 - 279 Y C 180.100 - 279 Y CA 59.864 - 279 Y CB 39.924 - 279 Y N 123.200 - -S2 -5 0.275683373029 Q -6 0.264033748934 L -7 0.325802657504 N -8 0.428970339747 P -9 0.625412089734 E -10 0.74083163061 S -11 0.832444134238 A -12 0.881333120628 D -13 0.894032729662 L -14 0.888594669832 R -15 0.883634555384 A -16 0.875615665565 L -17 0.890337596738 A -18 0.898694299475 K -19 0.913617063772 H -20 0.909610477576 L -21 0.908155233341 Y -22 0.907939678157 D -23 0.894352555541 S -24 0.880956103165 Y -25 0.8692878556 I -26 0.872462155335 K -27 0.86509200115 S -28 0.858231571732 F -29 0.84772713398 P -30 0.868636462914 L -31 0.892073474777 T -32 0.92171595386 K -33 0.919521444619 A -34 0.911000551482 K -35 0.902325605039 A -36 0.905278063096 R -37 0.902213799493 A -38 0.878643367247 I -39 0.804710530018 L -40 0.687457827247 T -41 0.599838774737 G -42 0.531567616022 K -47 0.84268685836 S -49 0.917313134963 F -50 0.912280819319 V -51 0.905291176826 I -52 0.9027086294 Y -53 0.914717362864 D -54 0.914435906623 M -55 0.912461907219 N -56 0.904640238617 S -57 0.892409341514 L -58 0.86068402012 M -59 0.778551978125 M -60 0.637791705085 G -78 0.483469349846 E -79 0.452454220208 V -80 0.519105504642 A -81 0.638730193848 I -82 0.833899908941 R -85 0.880138652905 Q -86 0.882451416034 G -87 0.901554654349 C -88 0.908862940358 Q -89 0.908419830784 F -90 0.899689937193 R -91 0.904844394739 S -92 0.915023245881 V -93 0.926046582504 E -94 0.92731123355 A -95 0.925892870454 V -96 0.917753165634 Q -97 0.909190354986 E -98 0.905407765669 I -99 0.910194299752 T -100 0.909454135 E -101 0.899438775806 Y -102 0.863851561333 A -103 0.833348851579 K -104 0.788494565348 S -105 0.787303150405 I -106 0.806279603757 P -107 0.844540238472 G -108 0.853006817329 F -109 0.815904987249 V -110 0.817796224636 N -111 0.83345824563 L -112 0.885964983965 D -113 0.904012957154 L -114 0.914863547086 N -115 0.92007969304 D -116 0.922709684305 Q -117 0.926017511355 V -118 0.920099268628 T -119 0.907540928341 L -120 0.875199092314 L -121 0.847972794237 K -122 0.841545063273 Y -123 0.867477281836 G -124 0.906291845621 V -125 0.932612966885 H -126 0.9382074812 E -127 0.931350676658 I -128 0.929966331877 I -129 0.926298866237 Y -130 0.923297711223 T -131 0.911184463287 M -132 0.899991360149 L -133 0.895629152649 A -134 0.885787288343 S -135 0.867427957948 L -136 0.83882842129 M -137 0.833965963178 N -138 0.85849830487 K -139 0.902217831635 D -140 0.927918206088 G -141 0.924011853759 V -142 0.878100911348 L -143 0.849716373169 I -144 0.818567742024 S -145 0.816504378692 E -146 0.818774627587 G -147 0.842616563575 Q -148 0.872232699894 G -149 0.868636727652 F -150 0.849305214167 M -151 0.837423551469 T -152 0.857607612212 R -153 0.879539019981 E -154 0.870815173991 F -155 0.818350053094 L -156 0.780051254665 K -157 0.752161983621 S -158 0.767814962674 L -159 0.757558528815 R -160 0.787187336092 K -161 0.795903842506 P -162 0.84434700318 F -163 0.861212847864 G -164 0.888637675306 D -165 0.906327487479 F -166 0.917096053132 M -167 0.924148446887 E -168 0.922758114867 P -169 0.926310112355 K -170 0.923222721305 F -171 0.917390591444 E -172 0.909323147923 F -173 0.908696285473 A -174 0.916055248538 V -175 0.922502188327 K -176 0.917841560516 F -177 0.897166903456 N -178 0.865881316996 A -179 0.841889586714 L -180 0.841065051425 E -181 0.86498538385 L -182 0.898032578891 D -183 0.924595015421 D -184 0.929894471479 S -185 0.926190170149 D -186 0.905758284513 L -187 0.898512091287 A -188 0.894778747221 I -194 0.920086020166 I -195 0.911156260129 L -196 0.837334939706 S -197 0.810650961446 G -198 0.79528117187 D -199 0.827173422866 R -200 0.7841855942 P -201 0.78595989018 G -202 0.794354123193 L -203 0.85780273101 L -204 0.878680734188 N -205 0.899948451639 V -206 0.909295410622 K -207 0.911555047811 P -208 0.915703536905 I -209 0.920446915059 E -210 0.927934618829 D -211 0.930205710707 I -212 0.931251096447 Q -213 0.926981182087 D -214 0.914234029092 N -215 0.904585751921 L -216 0.902831861876 L -217 0.90261900385 Q -218 0.898368077675 A -219 0.887632367884 L -220 0.886258453541 E -221 0.883186351438 L -222 0.887294104057 Q -223 0.882712099307 L -224 0.857145286121 K -225 0.817984360921 L -226 0.779576697371 N -227 0.770597180753 H -228 0.771321498576 P -229 0.777313549167 E -230 0.775505960044 S -232 0.800229319584 Q -233 0.837212763219 L -234 0.869242359379 F -235 0.892581585018 A -236 0.895757582615 K -237 0.898209734555 L -238 0.901500651591 L -239 0.901629564141 Q -240 0.904032124169 K -241 0.91479917753 M -242 0.922176620447 T -243 0.926819021015 D -244 0.915611019897 L -245 0.916329959129 R -246 0.913385871303 Q -247 0.920112147088 I -248 0.91685744634 V -249 0.921530697998 T -250 0.9216828869 E -251 0.928800044531 H -252 0.92461258859 V -253 0.921028714797 Q -254 0.909615992565 L -255 0.908997855287 L -256 0.909012814187 Q -257 0.909516464435 V -258 0.896242741898 I -259 0.880832661684 K -265 0.758908988643 M -266 0.772747441361 S -267 0.813756657821 L -268 0.881748996819 H -269 0.909595028077 P -270 0.919015420208 L -271 0.909985739606 L -272 0.908685881324 Q -273 0.903086855638 E -274 0.89412409796 I -275 0.87316043826 Y -276 0.846952900637 K -277 0.818235027571 D -278 0.799922738108 L -279 0.79026983028 Y - -pH -7.40 diff --git a/train_model/shifts/15520.tab b/train_model/shifts/15520.tab deleted file mode 100644 index 9a3b0a0..0000000 --- a/train_model/shifts/15520.tab +++ /dev/null @@ -1,403 +0,0 @@ -REMARK 5 R HN 8.419 62.410 19.103 -REMARK 5 R HA 4.622 62.410 19.103 -REMARK 5 R C 174.329 62.410 19.103 -REMARK 5 R CA 53.974 62.410 19.103 -REMARK 5 R N 123.525 62.410 19.103 -REMARK 6 P HA 4.441 60.517 19.103 -REMARK 6 P C 177.140 60.517 19.103 -REMARK 6 P CA 63.011 60.517 19.103 -REMARK 6 P CB 32.277 60.517 19.103 -REMARK 7 R HN 8.712 50.733 19.103 -REMARK 7 R HA 4.332 50.733 19.103 -REMARK 7 R C 176.920 50.733 19.103 -REMARK 7 R CA 56.387 50.733 19.103 -REMARK 7 R CB 30.759 50.733 19.103 -REMARK 7 R N 122.218 50.733 19.103 -REMARK 8 T HN 8.281 32.317 19.103 -REMARK 8 T HA 4.275 32.317 19.103 -REMARK 8 T C 174.291 32.317 19.103 -REMARK 8 T CA 61.703 32.317 19.103 -REMARK 8 T CB 70.136 32.317 19.103 -REMARK 8 T N 115.712 32.317 19.103 -REMARK 56 A HN 8.073 35.317 19.103 -REMARK 56 A HA 4.234 35.317 19.103 -REMARK 56 A C 178.063 35.317 19.103 -REMARK 56 A CA 52.841 35.317 19.103 -REMARK 56 A CB 19.189 35.317 19.103 -REMARK 56 A N 123.975 35.317 19.103 -REMARK 57 K HN 8.195 44.643 19.103 -REMARK 57 K HA 4.258 44.643 19.103 -REMARK 57 K C 176.900 44.643 19.103 -REMARK 57 K CA 56.409 44.643 19.103 -REMARK 57 K CB 32.883 44.643 19.103 -REMARK 57 K N 120.409 44.643 19.103 -REMARK 58 I HN 8.147 53.063 19.103 -REMARK 58 I HA 4.097 53.063 19.103 -REMARK 58 I C 176.348 53.063 19.103 -REMARK 58 I CA 61.153 53.063 19.103 -REMARK 58 I CB 38.660 53.063 19.103 -REMARK 58 I N 122.618 53.063 19.103 - -DATA SEQUENCE GDEKRPRTAF SSEQLARAKR EFNENRYLTE RRRQQLSSEL GLNEAQIKIW -DATA SEQUENCE FQNKRAKIKK S -DATA SEQUENCE FQNKRAKIKK S - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 G HA2 3.876 - 1 G HA3 3.876 - 2 D HN 8.800 - 2 D HA 4.662 - 3 E HN 8.868 - 3 E HA 4.252 - 3 E C 176.800 - 3 E CA 56.984 - 3 E CB 29.651 - 3 E N 122.124 - 4 K HN 8.581 - 4 K HA 4.312 - 4 K C 176.697 - 4 K CA 56.242 - 4 K CB 32.661 - 4 K N 122.643 - 9 A HN 8.474 - 9 A HA 4.286 - 9 A C 177.679 - 9 A CA 52.549 - 9 A CB 19.248 - 9 A N 126.733 - 10 F HN 8.338 - 10 F HA 4.735 - 10 F C 176.475 - 10 F CA 57.579 - 10 F CB 40.078 - 10 F N 119.857 - 11 S HN 8.806 - 11 S HA 4.522 - 11 S C 175.498 - 11 S CA 57.819 - 11 S CB 64.667 - 11 S N 118.344 - 12 S HN 9.008 - 12 S HA 4.244 - 12 S C 177.245 - 12 S CA 61.305 - 12 S CB 62.808 - 12 S N 118.030 - 13 E HN 8.714 - 13 E HA 4.188 - 13 E C 178.914 - 13 E CA 59.164 - 13 E CB 29.203 - 13 E N 123.129 - 14 Q HN 8.105 - 14 Q HA 4.003 - 14 Q C 179.066 - 14 Q CA 58.618 - 14 Q CB 28.576 - 14 Q N 120.562 - 15 L HN 8.347 - 15 L HA 4.073 - 15 L C 179.052 - 15 L CA 57.535 - 15 L CB 41.739 - 15 L N 121.378 - 16 A HN 8.106 - 16 A HA 4.136 - 16 A C 180.709 - 16 A CA 54.835 - 16 A CB 18.187 - 16 A N 122.131 - 17 R HN 8.103 - 17 R HA 4.038 - 17 R C 178.131 - 17 R CA 58.923 - 17 R CB 30.115 - 17 R N 119.580 - 19 K HN 8.149 - 19 K HA 4.093 - 19 K C 178.371 - 19 K CA 59.031 - 19 K CB 32.649 - 19 K N 119.046 - 20 R HN 7.965 - 20 R HA 4.202 - 20 R C 178.583 - 20 R CA 59.093 - 20 R CB 30.354 - 20 R N 120.031 - 21 E HN 8.377 - 21 E HA 4.112 - 21 E C 178.216 - 21 E CA 58.532 - 21 E CB 29.419 - 21 E N 119.653 - 22 F HN 8.372 - 22 F HA 4.305 - 22 F C 177.319 - 22 F CA 60.367 - 22 F CB 39.444 - 22 F N 120.469 - 23 N HN 8.622 - 23 N HA 4.809 - 23 N CA 55.052 - 23 N CB 39.072 - 23 N N 118.506 - 24 E HN 8.431 - 24 E HA 4.182 - 24 E CA 58.130 - 24 E CB 29.593 - 24 E N 120.648 - 25 N HN 8.552 - 25 N HA 4.912 - 25 N CA 55.017 - 25 N CB 38.900 - 25 N N 117.913 - 26 R HN 8.206 - 26 R HA 4.017 - 26 R CA 58.067 - 26 R CB 30.038 - 26 R N 121.639 - 27 Y HN 8.100 - 27 Y HA 4.500 - 27 Y CA 58.904 - 27 Y N 119.251 - 28 L HN 8.098 - 28 L HA 4.191 - 28 L C 178.702 - 28 L CA 56.048 - 28 L N 121.836 - 29 T HN 8.102 - 29 T HA 4.172 - 29 T CA 63.414 - 29 T CB 69.804 - 29 T N 114.915 - 30 E HN 8.384 - 30 E HA 4.109 - 30 E CB 28.959 - 30 E N 122.700 - 31 R HN 8.375 - 31 R HA 4.090 - 31 R CA 58.706 - 31 R CB 29.967 - 31 R N 119.600 - 32 R HN 8.045 - 32 R HA 4.197 - 32 R CA 57.991 - 32 R CB 29.587 - 32 R N 120.400 - 33 R HN 8.469 - 33 R HA 3.926 - 33 R C 178.697 - 33 R CA 59.694 - 33 R CB 30.577 - 33 R N 120.489 - 34 Q HN 8.274 - 34 Q HA 4.089 - 34 Q C 178.392 - 34 Q CA 58.385 - 34 Q CB 28.407 - 34 Q N 119.221 - 35 Q HN 8.167 - 35 Q HA 4.132 - 35 Q C 178.284 - 35 Q CA 58.370 - 35 Q CB 28.593 - 35 Q N 120.974 - 36 L HN 8.453 - 36 L HA 4.072 - 36 L C 178.846 - 36 L CA 57.130 - 36 L CB 42.244 - 36 L N 120.766 - 37 S HN 8.273 - 37 S HA 4.168 - 37 S C 176.686 - 37 S CA 60.931 - 37 S CB 63.232 - 37 S N 114.154 - 38 S HN 8.155 - 38 S HA 4.343 - 38 S C 176.402 - 38 S CA 60.478 - 38 S CB 63.414 - 38 S N 116.362 - 39 E HN 8.370 - 39 E HA 4.159 - 39 E C 177.817 - 39 E CA 57.965 - 39 E CB 29.471 - 39 E N 121.649 - 40 L HN 7.896 - 40 L HA 4.299 - 40 L C 177.993 - 40 L CA 55.330 - 40 L CB 42.515 - 40 L N 117.573 - 41 G HN 7.888 - 41 G HA2 3.918 - 41 G HA3 3.918 - 41 G C 174.831 - 41 G CA 46.229 - 41 G N 108.639 - 42 L HN 7.695 - 42 L HA 4.429 - 42 L C 177.234 - 42 L CA 54.536 - 42 L CB 43.214 - 42 L N 119.377 - 43 N HN 8.942 - 43 N HA 5.016 - 43 N C 175.728 - 43 N CA 52.413 - 43 N CB 39.108 - 43 N N 119.548 - 44 E HN 8.618 - 44 E HA 3.969 - 44 E C 178.211 - 44 E CA 59.610 - 44 E CB 29.440 - 44 E N 119.116 - 45 A HN 8.335 - 45 A HA 4.154 - 45 A C 180.628 - 45 A CA 54.905 - 45 A CB 18.242 - 45 A N 122.636 - 46 Q HN 8.417 - 46 Q HA 4.083 - 46 Q C 179.095 - 46 Q CA 57.976 - 46 Q CB 29.031 - 46 Q N 117.803 - 47 I HN 8.421 - 47 I HA 3.798 - 47 I C 177.354 - 47 I CA 64.342 - 47 I CB 37.813 - 47 I N 122.319 - 48 K HN 7.965 - 48 K HA 4.199 - 48 K C 179.230 - 48 K CA 59.514 - 48 K CB 32.543 - 48 K N 120.678 - 49 I HN 7.629 - 49 I HA 3.887 - 49 I C 177.621 - 49 I CA 63.685 - 49 I CB 38.250 - 49 I N 119.532 - 50 W HN 8.317 - 50 W HA 4.258 - 50 W C 178.668 - 50 W CA 60.559 - 50 W CB 29.274 - 50 W N 122.900 - 51 F HN 8.507 - 51 F HA 4.258 - 51 F C 177.625 - 51 F CA 60.586 - 51 F CB 39.435 - 51 F N 117.838 - 52 Q HN 8.188 - 52 Q HA 4.089 - 52 Q C 177.599 - 52 Q CA 57.855 - 52 Q CB 28.817 - 52 Q N 120.112 - 53 N HN 8.686 - 53 N HA 4.845 - 53 N C 176.434 - 53 N CA 54.599 - 53 N CB 38.668 - 53 N N 118.685 - 54 K HN 7.978 - 54 K HA 4.037 - 54 K C 177.610 - 54 K CA 57.130 - 54 K CB 32.356 - 54 K N 120.948 - 55 R HN 8.063 - 55 R HA 4.183 - 55 R C 176.790 - 55 R CA 56.782 - 55 R CB 30.594 - 55 R N 120.362 - 59 K HN 8.526 - 59 K HA 4.323 - 59 K C 176.420 - 59 K CA 56.347 - 59 K CB 33.234 - 59 K N 126.915 - 60 K HN 8.601 - 60 K HA 4.323 - 60 K C 176.023 - 60 K CA 56.501 - 60 K CB 33.219 - 60 K N 124.999 - 61 S HN 8.153 - 61 S HA 4.261 - 61 S C 178.833 - 61 S CA 60.043 - 61 S CB 64.696 - 61 S N 123.497 - -S2 -1 0.186230367929 G -2 0.187091951656 D -3 0.200239726984 E -4 0.239434904411 K -9 0.240699799525 A -10 0.40546784398 F -11 0.620852531119 S -12 0.804028002481 S -13 0.853588445352 E -14 0.865702475843 Q -15 0.856221664598 L -16 0.85048778365 A -17 0.840820204883 R -19 0.837058194539 K -20 0.841657479509 R -21 0.838085069401 E -22 0.822354807111 F -23 0.803211945834 N -24 0.782685344704 E -25 0.75291771999 N -26 0.715412063343 R -27 0.687422211403 Y -28 0.691385252377 L -29 0.727805210172 T -30 0.775607016686 E -31 0.820916315786 R -32 0.843812356057 R -33 0.859562483963 R -34 0.852285390068 Q -35 0.843677149217 Q -36 0.828156812707 L -37 0.820114299364 S -38 0.785012772879 S -39 0.728368240934 E -40 0.649218720538 L -41 0.602923488801 G -42 0.634676352079 L -43 0.716670482419 N -44 0.824037086946 E -45 0.849445385381 A -46 0.856004122383 Q -47 0.851422917746 I -48 0.858287980334 K -49 0.862077945304 I -50 0.863517277022 W -51 0.841150768791 F -52 0.794052861057 Q -53 0.732312637985 N -54 0.67125034029 K -55 0.605782262766 R -59 0.328783681155 K -60 0.486755930719 K -61 0.744951718423 S - -pH -5.70 diff --git a/train_model/shifts/15530.tab b/train_model/shifts/15530.tab deleted file mode 100644 index 426c608..0000000 --- a/train_model/shifts/15530.tab +++ /dev/null @@ -1,891 +0,0 @@ -REMARK 2 V HA 3.276 63.130 23.299 -REMARK 2 V C 175.600 63.130 23.299 -REMARK 2 V CA 62.370 63.130 23.299 -REMARK 2 V CB 32.780 63.130 23.299 -REMARK 3 K HN 8.450 48.650 23.299 -REMARK 3 K HA 3.916 48.650 23.299 -REMARK 3 K C 175.510 48.650 23.299 -REMARK 3 K CA 56.310 48.650 23.299 -REMARK 3 K CB 33.360 48.650 23.299 -REMARK 3 K CG 24.810 48.650 23.299 -REMARK 3 K N 125.850 48.650 23.299 -REMARK 55 N HN 7.940 42.527 23.299 -REMARK 55 N HA 4.256 42.527 23.299 -REMARK 55 N C 176.340 42.527 23.299 -REMARK 55 N CA 54.980 42.527 23.299 -REMARK 55 N CB 38.100 42.527 23.299 -REMARK 55 N N 115.320 42.527 23.299 -REMARK 56 K HN 7.370 44.817 23.299 -REMARK 56 K HA 3.566 44.817 23.299 -REMARK 56 K C 174.890 44.817 23.299 -REMARK 56 K CA 56.150 44.817 23.299 -REMARK 56 K CB 31.630 44.817 23.299 -REMARK 56 K CG 25.270 44.817 23.299 -REMARK 56 K N 117.540 44.817 23.299 -REMARK 132 G HN 8.550 44.363 23.299 -REMARK 132 G HA2 4.270 44.363 23.299 -REMARK 132 G HA3 3.880 44.363 23.299 -REMARK 132 G C 173.230 44.363 23.299 -REMARK 132 G CA 45.100 44.363 23.299 -REMARK 132 G N 111.520 44.363 23.299 - -DATA SEQUENCE MVKLMIIEGE VVSGLGEGRY FLSLPPYKEI FKKILGFEPY EGTLNLKLDR -DATA SEQUENCE EFDINKFKYI ETEDFEFNGK RFFGVKVLPI KILIGNKKID GAIVVPKKTY -DATA SEQUENCE HSSEIIEIIA PMKLREQFNL KDGDVIKILI KGDKDE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 4 L HN 8.250 - 4 L HA 4.761 - 4 L C 176.030 - 4 L CA 54.670 - 4 L CB 43.310 - 4 L CG 27.000 - 4 L N 124.383 - 5 M HN 8.830 - 5 M HA 4.751 - 5 M C 173.440 - 5 M CA 55.090 - 5 M CB 34.610 - 5 M CG 31.780 - 5 M N 124.663 - 6 I HN 8.150 - 6 I HA 5.221 - 6 I C 176.150 - 6 I CA 59.860 - 6 I CB 39.580 - 6 I N 125.293 - 7 I HN 8.960 - 7 I HA 4.591 - 7 I C 173.970 - 7 I CA 59.140 - 7 I CB 41.600 - 7 I N 127.463 - 8 E HN 8.410 - 8 E HA 5.121 - 8 E C 175.270 - 8 E CA 55.060 - 8 E CB 32.180 - 8 E CG 37.230 - 8 E N 124.393 - 9 G HN 8.580 - 9 G HA2 4.700 - 9 G HA3 3.180 - 9 G C 169.890 - 9 G CA 45.170 - 9 G N 107.623 - 10 E HN 8.480 - 10 E HA 5.181 - 10 E C 176.320 - 10 E CA 53.650 - 10 E CB 33.100 - 10 E CG 36.220 - 10 E N 121.863 - 11 V HN 9.250 - 11 V HA 4.101 - 11 V C 176.360 - 11 V CA 64.620 - 11 V CB 31.900 - 11 V N 127.553 - 12 V HN 8.110 - 12 V HA 4.761 - 12 V C 174.620 - 12 V CA 59.400 - 12 V CB 36.060 - 12 V N 123.613 - 13 S HN 8.240 - 13 S HA 4.601 - 13 S CA 59.190 - 13 S CB 64.210 - 13 S N 116.893 - 15 L HA 4.561 - 15 L CA 53.140 - 15 L CB 42.990 - 15 L CG 26.850 - 20 Y HA 4.641 - 20 Y CA 57.920 - 20 Y CB 39.030 - 22 L HA 4.161 - 22 L CA 55.250 - 22 L CB 42.220 - 22 L CG 26.550 - 23 S HA 4.491 - 23 S CA 58.440 - 23 S CB 64.260 - 24 L HN 8.260 - 24 L HA 4.511 - 24 L CA 54.890 - 24 L CB 42.550 - 24 L CG 26.960 - 25 P HA 4.261 - 25 P CA 67.070 - 25 P CB 29.200 - 25 P CG 27.520 - 26 P HA 4.811 - 26 P CA 65.330 - 26 P CB 29.920 - 26 P CG 28.240 - 27 Y HN 6.850 - 27 Y HA 3.941 - 27 Y C 176.780 - 27 Y CA 61.260 - 27 Y CB 38.010 - 27 Y N 112.583 - 28 K HN 7.470 - 28 K HA 3.931 - 28 K C 178.400 - 28 K CA 61.470 - 28 K CB 32.160 - 28 K CG 25.450 - 28 K N 119.723 - 29 E HN 7.660 - 29 E HA 4.031 - 29 E C 179.100 - 29 E CA 58.950 - 29 E CB 29.570 - 29 E CG 36.110 - 29 E N 115.943 - 30 I HN 7.310 - 30 I HA 3.891 - 30 I C 177.990 - 30 I CA 63.820 - 30 I CB 38.170 - 30 I N 121.143 - 31 F HN 8.380 - 31 F HA 4.401 - 31 F C 177.740 - 31 F CA 60.360 - 31 F CB 37.700 - 31 F N 119.133 - 32 K HN 8.070 - 32 K HA 3.951 - 32 K C 179.430 - 32 K CA 59.340 - 32 K CB 32.210 - 32 K CG 25.100 - 32 K N 120.563 - 33 K HN 7.530 - 33 K HA 4.111 - 33 K C 178.400 - 33 K CA 59.450 - 33 K CB 32.830 - 33 K CG 25.230 - 33 K N 119.403 - 34 I HN 7.980 - 34 I HA 4.151 - 34 I C 177.230 - 34 I CA 64.020 - 34 I CB 39.540 - 34 I N 114.473 - 35 L HN 8.560 - 35 L HA 4.491 - 35 L C 178.120 - 35 L CA 54.670 - 35 L CB 42.550 - 35 L CG 26.740 - 35 L N 116.903 - 36 G HN 7.680 - 36 G HA2 3.800 - 36 G HA3 4.210 - 36 G C 173.070 - 36 G CA 45.500 - 36 G N 106.343 - 37 F HN 6.760 - 37 F HA 5.011 - 37 F C 171.390 - 37 F CA 54.600 - 37 F CB 40.900 - 37 F N 113.023 - 38 E HN 8.730 - 38 E HA 4.721 - 38 E CA 52.500 - 38 E CB 30.670 - 38 E CG 36.410 - 38 E N 120.493 - 39 P HA 4.511 - 39 P CA 62.670 - 39 P CB 32.170 - 39 P CG 27.780 - 40 Y HN 8.660 - 40 Y HA 4.441 - 40 Y C 176.110 - 40 Y CA 58.490 - 40 Y CB 38.540 - 40 Y N 124.433 - 41 E HN 7.530 - 41 E HA 3.961 - 41 E C 173.840 - 41 E CA 56.830 - 41 E CB 27.570 - 41 E CG 35.950 - 41 E N 127.443 - 42 G HN 7.520 - 42 G HA2 4.040 - 42 G HA3 3.930 - 42 G C 171.970 - 42 G CA 44.870 - 42 G N 112.553 - 43 T HN 8.230 - 43 T HA 5.041 - 43 T C 173.820 - 43 T CA 59.880 - 43 T CB 71.540 - 43 T N 111.433 - 44 L HN 8.670 - 44 L HA 4.761 - 44 L C 174.290 - 44 L CA 53.670 - 44 L CB 45.150 - 44 L CG 27.440 - 44 L N 123.233 - 45 N HN 8.980 - 45 N HA 5.801 - 45 N C 173.370 - 45 N CA 52.110 - 45 N CB 40.330 - 45 N N 126.533 - 46 L HN 8.490 - 46 L HA 5.241 - 46 L C 174.550 - 46 L CA 52.040 - 46 L CB 46.530 - 46 L CG 26.650 - 46 L N 119.913 - 47 K HN 9.530 - 47 K HA 4.991 - 47 K C 176.320 - 47 K CA 55.130 - 47 K CB 34.740 - 47 K CG 24.700 - 47 K N 123.813 - 48 L HN 9.400 - 48 L HA 4.931 - 48 L C 176.210 - 48 L CA 53.700 - 48 L CB 43.180 - 48 L CG 26.400 - 48 L N 130.043 - 49 D HN 8.460 - 49 D HA 4.561 - 49 D C 175.320 - 49 D CA 54.650 - 49 D CB 40.680 - 49 D N 118.353 - 50 R HN 7.420 - 50 R HA 4.681 - 50 R C 173.960 - 50 R CA 53.830 - 50 R CB 32.310 - 50 R CG 25.250 - 50 R N 115.763 - 51 E HN 8.410 - 51 E HA 3.831 - 51 E C 175.440 - 51 E CA 57.550 - 51 E CB 29.970 - 51 E CG 36.530 - 51 E N 118.063 - 52 F HN 8.410 - 52 F HA 4.601 - 52 F CA 57.720 - 52 F CB 41.600 - 52 F N 126.013 - 53 D HA 4.941 - 53 D CA 51.530 - 53 D CB 41.720 - 54 I HN 8.730 - 54 I HA 3.911 - 54 I C 174.550 - 54 I CA 63.440 - 54 I CB 38.890 - 54 I N 126.513 - 57 F HN 7.900 - 57 F HA 4.881 - 57 F C 174.680 - 57 F CA 56.610 - 57 F CB 43.310 - 57 F N 119.293 - 58 K HN 8.950 - 58 K HA 4.481 - 58 K C 175.090 - 58 K CA 55.050 - 58 K CB 29.860 - 58 K CG 24.690 - 58 K N 123.183 - 59 Y HN 7.260 - 59 Y HA 5.021 - 59 Y C 174.210 - 59 Y CA 55.970 - 59 Y CB 39.690 - 59 Y N 120.163 - 60 I HN 9.400 - 60 I HA 4.431 - 60 I C 174.740 - 60 I CA 61.180 - 60 I CB 40.950 - 60 I N 122.583 - 61 E HN 9.010 - 61 E HA 5.621 - 61 E C 176.290 - 61 E CA 54.790 - 61 E CB 33.180 - 61 E CG 37.380 - 61 E N 129.323 - 62 T HN 9.060 - 62 T HA 4.801 - 62 T C 174.010 - 62 T CA 60.830 - 62 T CB 69.780 - 62 T N 118.263 - 63 E HN 8.790 - 63 E HA 4.501 - 63 E C 176.450 - 63 E CA 56.130 - 63 E CB 31.320 - 63 E CG 36.340 - 63 E N 120.243 - 64 D HN 8.490 - 64 D HA 4.841 - 64 D C 175.700 - 64 D CA 54.380 - 64 D CB 40.740 - 64 D N 122.483 - 65 F HN 8.240 - 65 F HA 5.031 - 65 F C 172.420 - 65 F CA 56.580 - 65 F CB 41.110 - 65 F N 117.063 - 66 E HN 8.610 - 66 E HA 5.391 - 66 E C 175.900 - 66 E CA 54.570 - 66 E CB 32.330 - 66 E CG 36.590 - 66 E N 120.623 - 67 F HN 9.340 - 67 F HA 4.941 - 67 F CA 58.010 - 67 F CB 42.510 - 67 F N 125.423 - 68 N HN 8.400 - 68 N HA 4.221 - 68 N CA 53.630 - 68 N CB 37.220 - 69 G HN 8.740 - 69 G HA2 4.030 - 69 G HA3 3.550 - 69 G C 173.500 - 69 G CA 45.540 - 69 G N 103.873 - 70 K HN 7.700 - 70 K HA 4.591 - 70 K C 173.700 - 70 K CA 54.370 - 70 K CB 35.440 - 70 K CG 24.890 - 70 K N 121.833 - 71 R HN 8.020 - 71 R HA 4.491 - 71 R C 174.560 - 71 R CA 55.540 - 71 R CB 30.590 - 71 R CG 27.300 - 71 R N 122.483 - 72 F HN 8.780 - 72 F HA 4.211 - 72 F C 174.650 - 72 F CA 56.900 - 72 F CB 41.240 - 72 F N 125.543 - 73 F HN 8.190 - 73 F HA 4.901 - 73 F C 178.080 - 73 F CA 56.930 - 73 F CB 40.900 - 73 F N 119.593 - 74 G HN 9.580 - 74 G HA2 4.190 - 74 G HA3 3.780 - 74 G C 172.190 - 74 G CA 45.090 - 74 G N 109.533 - 75 V HN 8.330 - 75 V HA 4.911 - 75 V C 174.260 - 75 V CA 59.120 - 75 V CB 35.950 - 75 V N 110.943 - 76 K HN 8.660 - 76 K HA 5.171 - 76 K C 175.250 - 76 K CA 55.850 - 76 K CB 34.820 - 76 K CG 26.470 - 76 K N 120.233 - 77 V HN 9.450 - 77 V HA 5.281 - 77 V C 174.390 - 77 V CA 60.050 - 77 V CB 35.360 - 77 V N 120.223 - 78 L HN 9.200 - 78 L HA 5.521 - 78 L CA 50.350 - 78 L CB 47.100 - 78 L CG 26.490 - 78 L N 127.973 - 79 P HA 4.791 - 79 P CA 63.670 - 79 P CB 32.590 - 79 P CG 27.780 - 80 I HN 8.230 - 80 I HA 4.521 - 80 I C 175.700 - 80 I CA 59.860 - 80 I CB 43.530 - 80 I N 115.753 - 81 K HN 8.440 - 81 K HA 5.261 - 81 K CA 53.810 - 81 K CB 35.410 - 81 K CG 24.960 - 81 K N 117.643 - 82 I HN 9.640 - 82 I HA 4.271 - 82 I C 174.420 - 82 I CA 60.970 - 82 I CB 39.600 - 82 I N 124.803 - 83 L HN 8.770 - 83 L HA 5.051 - 83 L C 175.650 - 83 L CA 53.910 - 83 L CB 41.380 - 83 L CG 27.450 - 83 L N 129.453 - 84 I HN 7.700 - 84 I HA 4.191 - 84 I CA 60.020 - 84 I CB 39.340 - 84 I N 125.323 - 85 G HA2 3.890 - 85 G HA3 3.630 - 85 G CA 47.210 - 86 N HA 4.811 - 86 N CA 52.960 - 86 N CB 38.450 - 87 K HN 8.180 - 87 K HA 4.581 - 87 K C 175.210 - 87 K CA 55.180 - 87 K CB 33.970 - 87 K CG 24.920 - 87 K N 121.213 - 88 K HN 8.340 - 88 K HA 5.101 - 88 K C 175.410 - 88 K CA 55.070 - 88 K CB 34.180 - 88 K CG 25.080 - 88 K N 122.703 - 89 I HN 9.150 - 89 I HA 4.361 - 89 I C 175.250 - 89 I CA 59.460 - 89 I CB 41.160 - 89 I N 126.813 - 90 D HN 8.410 - 90 D HA 4.831 - 90 D C 173.620 - 90 D CA 56.310 - 90 D CB 42.180 - 90 D N 127.793 - 91 G HN 7.830 - 91 G HA2 4.750 - 91 G HA3 3.730 - 91 G C 173.610 - 91 G CA 45.610 - 91 G N 103.103 - 92 A HN 8.660 - 92 A HA 5.261 - 92 A C 175.290 - 92 A CA 52.330 - 92 A CB 22.650 - 92 A N 120.543 - 93 I HN 8.610 - 93 I HA 4.721 - 93 I C 175.490 - 93 I CA 61.330 - 93 I CB 40.690 - 93 I N 122.693 - 94 V HN 8.180 - 94 V HA 5.211 - 94 V C 174.870 - 94 V CA 59.500 - 94 V CB 34.690 - 94 V N 124.043 - 95 V HN 8.980 - 95 V HA 4.791 - 95 V CA 58.880 - 95 V CB 35.980 - 95 V N 126.753 - 96 P HA 4.641 - 96 P CA 62.770 - 96 P CB 32.660 - 96 P CG 27.960 - 97 K HN 8.220 - 97 K HA 4.011 - 97 K C 176.570 - 97 K CA 58.860 - 97 K CB 32.890 - 97 K CG 25.750 - 97 K N 120.793 - 98 K HN 8.000 - 98 K HA 3.801 - 98 K CA 55.770 - 98 K N 117.383 - 99 T HA 4.291 - 99 T CA 61.740 - 99 T CB 69.710 - 100 Y HA 4.461 - 100 Y CA 59.330 - 100 Y CB 37.830 - 101 H HA 4.771 - 101 H CA 55.100 - 101 H CB 31.630 - 102 S HA 4.661 - 102 S CA 58.150 - 102 S CB 63.840 - 102 S N 116.443 - 103 S HN 8.360 - 103 S HA 4.811 - 103 S C 174.140 - 103 S CA 58.400 - 103 S CB 64.720 - 103 S N 116.443 - 104 E HN 9.350 - 104 E HA 4.701 - 104 E C 173.870 - 104 E CA 57.030 - 104 E CB 29.380 - 104 E CG 36.200 - 104 E N 124.943 - 105 I HN 8.000 - 105 I HA 5.291 - 105 I C 176.800 - 105 I CA 59.170 - 105 I CB 38.600 - 105 I N 120.253 - 106 I HN 8.820 - 106 I HA 4.841 - 106 I C 173.750 - 106 I CA 58.840 - 106 I CB 41.990 - 106 I N 120.583 - 107 E HN 8.770 - 107 E HA 4.901 - 107 E C 174.610 - 107 E CA 55.950 - 107 E CB 32.190 - 107 E CG 37.020 - 107 E N 123.323 - 108 I HN 8.800 - 108 I HA 5.321 - 108 I C 176.240 - 108 I CA 58.830 - 108 I CB 41.310 - 108 I N 120.993 - 109 I HN 8.810 - 109 I HA 5.031 - 109 I C 174.170 - 109 I CA 59.020 - 109 I CB 41.570 - 109 I N 117.693 - 110 A HN 8.970 - 110 A HA 4.771 - 110 A CA 51.250 - 110 A CB 20.820 - 110 A N 122.063 - 111 P HA 4.751 - 111 P CA 63.850 - 111 P CB 31.770 - 111 P CG 26.430 - 112 M HN 7.200 - 112 M HA 4.791 - 112 M CA 53.830 - 112 M CB 33.930 - 112 M CG 31.050 - 112 M N 114.993 - 113 K HA 3.691 - 113 K CA 55.870 - 113 K CB 30.720 - 113 K CG 25.270 - 114 L HN 7.570 - 114 L HA 3.931 - 114 L C 178.100 - 114 L CA 58.720 - 114 L CB 43.390 - 114 L CG 26.600 - 114 L N 128.893 - 115 R HN 8.970 - 115 R HA 3.851 - 115 R C 177.710 - 115 R CA 60.080 - 115 R CB 30.310 - 115 R CG 28.690 - 115 R N 115.913 - 116 E HN 7.120 - 116 E HA 4.241 - 116 E C 178.330 - 116 E CA 58.170 - 116 E CB 30.800 - 116 E CG 36.550 - 116 E N 115.873 - 117 Q HN 8.020 - 117 Q HA 3.811 - 117 Q C 176.650 - 117 Q CA 58.140 - 117 Q CB 28.520 - 117 Q CG 33.420 - 117 Q N 117.573 - 118 F HN 7.390 - 118 F HA 4.721 - 118 F C 173.680 - 118 F CA 57.250 - 118 F CB 38.630 - 118 F N 111.743 - 119 N HN 7.280 - 119 N HA 4.491 - 119 N C 174.190 - 119 N CA 54.260 - 119 N CB 37.000 - 119 N N 118.153 - 120 L HN 7.810 - 120 L HA 4.651 - 120 L C 176.360 - 120 L CA 54.340 - 120 L CB 44.160 - 120 L CG 26.360 - 120 L N 115.933 - 121 K HN 8.910 - 121 K HA 4.561 - 121 K C 175.230 - 121 K CA 53.660 - 121 K CB 35.310 - 121 K CG 23.750 - 121 K N 123.273 - 122 D HN 8.390 - 122 D HA 4.291 - 122 D C 177.740 - 122 D CA 56.000 - 122 D CB 39.010 - 122 D N 121.513 - 123 G HN 9.310 - 123 G HA2 3.720 - 123 G HA3 4.440 - 123 G C 174.620 - 123 G CA 44.680 - 123 G N 114.113 - 124 D HN 8.100 - 124 D HA 4.691 - 124 D C 174.960 - 124 D CA 55.410 - 124 D CB 41.020 - 124 D N 122.823 - 125 V HN 8.280 - 125 V HA 5.011 - 125 V C 176.870 - 125 V CA 61.630 - 125 V CB 33.030 - 125 V N 120.843 - 126 I HN 8.790 - 126 I HA 4.731 - 126 I C 173.320 - 126 I CA 58.830 - 126 I CB 40.530 - 126 I N 124.473 - 127 K HN 7.470 - 127 K HA 5.271 - 127 K C 174.350 - 127 K CA 54.830 - 127 K CB 36.340 - 127 K CG 26.220 - 127 K N 119.333 - 128 I HN 8.950 - 128 I HA 4.951 - 128 I C 173.130 - 128 I CA 58.460 - 128 I CB 40.550 - 128 I N 117.603 - 129 L HN 9.010 - 129 L HA 5.231 - 129 L C 175.980 - 129 L CA 53.640 - 129 L CB 45.290 - 129 L CG 27.700 - 129 L N 125.593 - 130 I HN 8.960 - 130 I HA 4.311 - 130 I C 175.010 - 130 I CA 60.830 - 130 I CB 39.920 - 130 I N 126.943 - 131 K HN 8.210 - 131 K HA 4.601 - 131 K C 176.460 - 131 K CA 56.710 - 131 K CB 33.460 - 131 K CG 25.350 - 131 K N 127.973 - 133 D HN 8.310 - 133 D HA 4.771 - 133 D C 175.950 - 133 D CA 54.590 - 133 D CB 42.160 - 133 D N 120.653 - 134 K HN 8.280 - 134 K HA 4.421 - 134 K CA 56.350 - 134 K CB 33.440 - 134 K CG 24.250 - 134 K N 120.633 - 135 D HA 4.731 - 135 D CA 54.650 - 135 D CB 41.280 - 136 E HN 7.790 - 136 E HA 4.201 - 136 E CA 58.000 - 136 E CB 31.500 - 136 E CG 36.630 - 136 E N 126.233 - -S2 -4 0.834102401164 L -5 0.848501082558 M -6 0.867388194575 I -7 0.88018261515 I -8 0.8787094021 E -9 0.876500612445 G -10 0.86995438829 E -11 0.854686435023 V -12 0.841323603377 V -13 0.818107838545 S -15 0.816388723697 L -20 0.433183490067 Y -22 0.348853873745 L -23 0.449908840807 S -24 0.646529836908 L -25 0.873097997795 P -26 0.896956482662 P -27 0.907857896064 Y -28 0.903113820122 K -29 0.891856779641 E -30 0.877911203012 I -31 0.870177283238 F -32 0.864842290033 K -33 0.846801814575 K -34 0.809803476128 I -35 0.808597269785 L -36 0.824553709284 G -37 0.867403992954 F -38 0.831705976078 E -39 0.801751949223 P -40 0.766286877294 Y -41 0.78943385056 E -42 0.810151311683 G -43 0.852316445879 T -44 0.881400132932 L -45 0.907605075202 N -46 0.912609319413 L -47 0.886622494104 K -48 0.871122967548 L -49 0.847456272793 D -50 0.839779597632 R -51 0.804982491785 E -52 0.791487656423 F -53 0.795315641986 D -54 0.818857756233 I -57 0.824619029384 F -58 0.829404181947 K -59 0.848779506777 Y -60 0.855820887684 I -61 0.85495746151 E -62 0.812168430386 T -63 0.792914663589 E -64 0.80116303777 D -65 0.840007222914 F -66 0.849587754486 E -67 0.807908837854 F -68 0.787136824796 N -69 0.776634385166 G -70 0.800310981371 K -71 0.79681247505 R -72 0.79953233926 F -73 0.816844145756 F -74 0.847205678878 G -75 0.888017320613 V -76 0.90294455938 K -77 0.911265368449 V -78 0.895855019748 L -79 0.881807378265 P -80 0.873194836496 I -81 0.878150482738 K -82 0.865515746952 I -83 0.851936199914 L -84 0.813016051322 I -85 0.789013154231 G -86 0.775183451482 N -87 0.795981338949 K -88 0.828509641739 K -89 0.850388328142 I -90 0.86120817522 D -91 0.854130953325 G -92 0.863658228584 A -93 0.863057524408 I -94 0.868764674771 V -95 0.839164075089 V -96 0.800486734032 P -97 0.753533686769 K -98 0.707229215197 K -99 0.609342411499 T -100 0.543444411614 Y -101 0.501144188241 H -102 0.560010706209 S -103 0.657353720429 S -104 0.797210110709 E -105 0.870129206109 I -106 0.891709347755 I -107 0.891798752727 E -108 0.894720011329 I -109 0.887792571315 I -110 0.870027181208 A -111 0.85338605958 P -112 0.851715791998 M -113 0.865566451413 K -114 0.879629730394 L -115 0.884081472915 R -116 0.8774314741 E -117 0.861177276703 Q -118 0.845551136502 F -119 0.836415351124 N -120 0.843701095709 L -121 0.852868134167 K -122 0.856080665073 D -123 0.843302848511 G -124 0.844135939508 D -125 0.863204850734 V -126 0.896732081371 I -127 0.917693191541 K -128 0.914839673196 I -129 0.878462482294 L -130 0.801666590611 I -131 0.72674051418 K -133 0.644356918158 D -134 0.616861069392 K -135 0.577690446705 D -136 0.559718977421 E - -pH -7.40 diff --git a/train_model/shifts/15531.tab b/train_model/shifts/15531.tab deleted file mode 100644 index 61ed25a..0000000 --- a/train_model/shifts/15531.tab +++ /dev/null @@ -1,867 +0,0 @@ -REMARK 4 R HN 8.430 136.933 38.767 -REMARK 4 R HA 4.372 136.933 38.767 -REMARK 4 R C 179.636 136.933 38.767 -REMARK 4 R CA 55.794 136.933 38.767 -REMARK 4 R CB 31.204 136.933 38.767 -REMARK 4 R CG 26.971 136.933 38.767 -REMARK 4 R N 120.614 136.933 38.767 -REMARK 5 S HN 8.492 130.263 38.767 -REMARK 5 S HA 4.192 130.263 38.767 -REMARK 5 S CA 59.950 130.263 38.767 -REMARK 5 S CB 63.463 130.263 38.767 -REMARK 5 S N 119.088 130.263 38.767 -REMARK 6 P HA 4.482 118.473 38.767 -REMARK 6 P C 177.018 118.473 38.767 -REMARK 6 P CA 63.406 118.473 38.767 -REMARK 6 P CB 31.790 118.473 38.767 -REMARK 6 P CG 27.339 118.473 38.767 -REMARK 7 S HN 8.426 106.740 38.767 -REMARK 7 S CA 58.779 106.740 38.767 -REMARK 7 S CB 64.048 106.740 38.767 -REMARK 7 S N 115.560 106.740 38.767 -REMARK 8 P HA 4.504 97.110 38.767 -REMARK 8 P C 176.651 97.110 38.767 -REMARK 8 P CA 62.820 97.110 38.767 -REMARK 8 P CB 31.790 97.110 38.767 -REMARK 9 S HN 8.452 84.627 38.767 -REMARK 9 S HA 4.492 84.627 38.767 -REMARK 9 S C 174.878 84.627 38.767 -REMARK 9 S CA 58.136 84.627 38.767 -REMARK 9 S CB 63.406 84.627 38.767 -REMARK 9 S N 117.615 84.627 38.767 -REMARK 10 T HN 8.150 65.650 38.767 -REMARK 10 T HA 4.390 65.650 38.767 -REMARK 10 T C 174.265 65.650 38.767 -REMARK 10 T CA 61.649 65.650 38.767 -REMARK 10 T CB 69.846 65.650 38.767 -REMARK 10 T N 115.216 65.650 38.767 -REMARK 32 T HN 8.258 74.117 38.767 -REMARK 32 T HA 4.494 74.117 38.767 -REMARK 32 T C 174.651 74.117 38.767 -REMARK 32 T CA 63.991 74.117 38.767 -REMARK 32 T CB 70.139 74.117 38.767 -REMARK 32 T N 114.380 74.117 38.767 -REMARK 33 A HN 8.634 76.690 38.767 -REMARK 33 A HA 4.321 76.690 38.767 -REMARK 33 A C 177.716 76.690 38.767 -REMARK 33 A CA 54.123 76.690 38.767 -REMARK 33 A CB 18.992 76.690 38.767 -REMARK 33 A N 126.287 76.690 38.767 -REMARK 34 A HN 8.145 74.437 38.767 -REMARK 34 A HA 4.300 74.437 38.767 -REMARK 34 A C 178.045 74.437 38.767 -REMARK 34 A CA 55.240 74.437 38.767 -REMARK 34 A CB 18.909 74.437 38.767 -REMARK 34 A N 122.836 74.437 38.767 -REMARK 35 E HN 8.306 71.133 38.767 -REMARK 35 E HA 4.232 71.133 38.767 -REMARK 35 E C 177.252 71.133 38.767 -REMARK 35 E CA 57.551 71.133 38.767 -REMARK 35 E CB 30.033 71.133 38.767 -REMARK 35 E CG 36.664 71.133 38.767 -REMARK 35 E N 119.407 71.133 38.767 -REMARK 36 M HN 8.033 65.260 38.767 -REMARK 36 M HA 4.126 65.260 38.767 -REMARK 36 M C 175.999 65.260 38.767 -REMARK 36 M CA 62.100 65.260 38.767 -REMARK 36 M CB 32.432 65.260 38.767 -REMARK 36 M N 117.873 65.260 38.767 -REMARK 37 N HN 8.381 64.090 38.767 -REMARK 37 N HA 4.874 64.090 38.767 -REMARK 37 N C 175.253 64.090 38.767 -REMARK 37 N CA 53.204 64.090 38.767 -REMARK 37 N CB 38.873 64.090 38.767 -REMARK 37 N N 126.091 64.090 38.767 -REMARK 51 E HN 7.134 66.220 38.767 -REMARK 51 E HA 4.352 66.220 38.767 -REMARK 51 E CA 54.095 66.220 38.767 -REMARK 51 E CB 30.090 66.220 38.767 -REMARK 51 E N 117.255 66.220 38.767 -REMARK 123 E HN 8.438 86.473 38.767 -REMARK 123 E HA 4.559 86.473 38.767 -REMARK 123 E CA 56.058 86.473 38.767 -REMARK 123 E CB 29.487 86.473 38.767 -REMARK 123 E N 123.827 86.473 38.767 -REMARK 124 P HA 4.614 99.393 38.767 -REMARK 124 P C 176.732 99.393 38.767 -REMARK 124 P CA 63.320 99.393 38.767 -REMARK 124 P CB 32.375 99.393 38.767 -REMARK 124 P CG 27.268 99.393 38.767 - -DATA SEQUENCE APARSPSPST QPWEHVNAIQ EARRLLNLSR DTAAEMNETV EVISEMFDLQ -DATA SEQUENCE EPTcLQTRLE LYKQGLRGSL TKLKGPLTMM ASHYKQHcPP TPETScATQI -DATA SEQUENCE ITFESFKENL KDFLLVIPFD cWEPVQE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 P HA 4.500 - 2 P CA 62.820 - 2 P CB 31.790 - 3 A HN 8.568 - 3 A HA 4.318 - 3 A C 177.627 - 3 A CA 52.282 - 3 A CB 18.909 - 3 A N 125.126 - 11 Q HN 8.220 - 11 Q HA 4.164 - 11 Q CA 55.910 - 11 Q CB 33.018 - 11 Q N 123.201 - 12 P HA 4.529 - 12 P C 178.423 - 12 P CA 63.991 - 12 P CB 31.790 - 12 P CG 28.263 - 13 W HN 9.024 - 13 W HA 4.824 - 13 W C 177.617 - 13 W CA 55.266 - 13 W CB 28.920 - 13 W N 124.366 - 14 E HN 8.507 - 14 E HA 4.338 - 14 E C 175.882 - 14 E CA 59.332 - 14 E CB 29.487 - 14 E CG 34.009 - 14 E N 121.679 - 15 H HN 8.364 - 15 H HA 4.242 - 15 H C 175.956 - 15 H CA 58.722 - 15 H CB 30.033 - 15 H N 123.430 - 16 V HN 6.863 - 16 V HA 3.013 - 16 V C 177.810 - 16 V CA 65.748 - 16 V CB 31.204 - 16 V N 120.589 - 17 N HN 7.860 - 17 N HA 4.338 - 17 N C 177.246 - 17 N CA 55.794 - 17 N CB 38.230 - 17 N N 116.751 - 18 A HN 7.699 - 18 A HA 4.195 - 18 A C 179.140 - 18 A CA 55.794 - 18 A CB 18.324 - 18 A N 122.654 - 19 I HN 8.050 - 19 I HA 3.584 - 19 I C 178.272 - 19 I CA 65.748 - 19 I CB 38.230 - 19 I N 118.935 - 20 Q HN 8.276 - 20 Q HA 4.096 - 20 Q C 179.654 - 20 Q CA 59.307 - 20 Q CB 27.692 - 20 Q CG 33.704 - 20 Q N 117.270 - 21 E HN 8.682 - 21 E HA 4.340 - 21 E C 178.187 - 21 E CA 58.722 - 21 E CB 29.448 - 21 E CG 35.358 - 21 E N 121.592 - 22 A HN 8.593 - 22 A HA 3.994 - 22 A C 178.868 - 22 A CA 55.209 - 22 A CB 18.324 - 22 A N 121.773 - 23 R HN 8.343 - 23 R HA 3.810 - 23 R C 178.831 - 23 R CA 59.893 - 23 R CB 30.619 - 23 R CG 28.168 - 23 R N 114.959 - 24 R HN 7.937 - 24 R HA 4.046 - 24 R C 179.114 - 24 R CA 59.307 - 24 R CB 30.619 - 24 R CG 27.723 - 24 R N 120.130 - 25 L HN 8.661 - 25 L HA 4.009 - 25 L C 175.184 - 25 L CA 57.608 - 25 L CB 42.385 - 25 L CG 27.760 - 25 L N 118.880 - 26 L HN 7.877 - 26 L HA 4.030 - 26 L C 179.155 - 26 L CA 58.136 - 26 L CB 41.743 - 26 L CG 27.615 - 26 L N 120.782 - 27 N HN 7.777 - 27 N HA 4.563 - 27 N C 176.796 - 27 N CA 55.794 - 27 N CB 38.816 - 27 N N 117.492 - 28 L HN 7.605 - 28 L HA 4.362 - 28 L C 177.752 - 28 L CA 55.794 - 28 L CB 42.914 - 28 L CG 29.369 - 28 L N 118.055 - 29 S HN 7.484 - 29 S HA 4.426 - 29 S C 174.744 - 29 S CA 59.307 - 29 S CB 63.406 - 29 S N 115.498 - 30 R HN 8.211 - 30 R HA 4.530 - 30 R C 175.702 - 30 R CA 55.794 - 30 R CB 30.912 - 30 R CG 26.839 - 30 R N 124.674 - 31 D HN 8.466 - 31 D HA 4.945 - 31 D C 176.340 - 31 D CA 54.331 - 31 D CB 41.743 - 31 D N 120.999 - 38 E HN 7.816 - 38 E HA 4.435 - 38 E C 176.089 - 38 E CA 56.380 - 38 E CB 30.619 - 38 E CG 36.382 - 38 E N 120.811 - 39 T HN 8.257 - 39 T HA 5.025 - 39 T C 174.220 - 39 T CA 59.893 - 39 T CB 71.017 - 39 T N 112.667 - 40 V HN 9.138 - 40 V HA 4.567 - 40 V C 173.173 - 40 V CA 59.893 - 40 V CB 35.888 - 40 V N 116.325 - 41 E HN 7.917 - 41 E HA 5.134 - 41 E C 175.575 - 41 E CA 55.209 - 41 E CB 31.790 - 41 E CG 36.685 - 41 E N 123.611 - 42 V HN 8.647 - 42 V HA 4.274 - 42 V C 176.059 - 42 V CA 62.235 - 42 V CB 32.961 - 42 V N 114.050 - 43 I HN 8.390 - 43 I HA 4.321 - 43 I C 177.956 - 43 I CA 58.813 - 43 I CB 35.888 - 43 I N 126.189 - 44 S HN 8.744 - 44 S HA 4.463 - 44 S C 174.344 - 44 S CA 58.136 - 44 S CB 63.991 - 44 S N 123.358 - 45 E HN 8.489 - 45 E HA 4.230 - 45 E CA 56.437 - 45 E CB 30.090 - 45 E CG 34.065 - 45 E N 123.277 - 46 M HA 4.259 - 46 M C 176.035 - 46 M CB 30.090 - 47 F HN 8.032 - 47 F HA 4.233 - 47 F C 172.465 - 47 F CA 55.266 - 47 F CB 42.385 - 47 F N 122.169 - 48 D HN 8.451 - 48 D HA 4.468 - 48 D C 175.661 - 48 D CA 52.236 - 48 D CB 42.914 - 48 D N 129.632 - 49 L HN 8.245 - 49 L HA 3.483 - 49 L C 177.407 - 49 L CA 56.965 - 49 L CB 41.743 - 49 L CG 27.600 - 49 L N 124.029 - 50 Q HN 8.206 - 50 Q HA 4.149 - 50 Q C 176.667 - 50 Q CA 56.965 - 50 Q CB 28.863 - 50 Q CG 34.691 - 50 Q N 114.745 - 52 P HA 4.861 - 52 P C 176.869 - 52 P CB 28.863 - 53 T HN 7.564 - 53 T HA 4.332 - 53 T C 175.205 - 53 T CA 61.649 - 53 T CB 69.553 - 53 T N 110.323 - 54 c HN 8.380 - 54 c HA 4.532 - 54 c C 176.859 - 54 c CA 55.385 - 54 c CB 42.289 - 54 c N 123.019 - 55 L HN 8.064 - 55 L HA 4.093 - 55 L C 178.302 - 55 L CA 57.051 - 55 L CB 39.811 - 55 L CG 25.918 - 55 L N 120.174 - 56 Q HN 8.203 - 56 Q HA 3.935 - 56 Q C 180.386 - 56 Q CA 58.136 - 56 Q CB 26.521 - 56 Q CG 33.196 - 56 Q N 119.952 - 57 T HN 9.315 - 57 T HA 4.679 - 57 T C 176.730 - 57 T CA 66.918 - 57 T CB 68.675 - 57 T N 119.663 - 58 R HN 8.407 - 58 R HA 3.657 - 58 R C 178.026 - 58 R CA 59.307 - 58 R CB 30.619 - 58 R CG 28.197 - 58 R N 122.377 - 59 L HN 7.811 - 59 L HA 4.378 - 59 L C 177.352 - 59 L CA 59.364 - 59 L CB 41.800 - 59 L CG 27.252 - 59 L N 117.142 - 60 E HN 8.408 - 60 E HA 4.434 - 60 E C 175.710 - 60 E CA 55.209 - 60 E CB 32.961 - 60 E N 121.423 - 61 L HN 8.173 - 61 L HA 4.150 - 61 L C 181.926 - 61 L CA 58.136 - 61 L CB 39.987 - 61 L CG 26.461 - 61 L N 121.018 - 62 Y HN 8.755 - 62 Y HA 4.851 - 62 Y C 178.024 - 62 Y CA 60.478 - 62 Y CB 37.645 - 62 Y N 119.659 - 63 K HN 8.180 - 63 K HA 4.152 - 63 K C 179.384 - 63 K CA 60.478 - 63 K CB 32.349 - 63 K CG 26.659 - 63 K N 117.864 - 64 Q HN 8.297 - 64 Q HA 4.183 - 64 Q C 177.426 - 64 Q CA 57.551 - 64 Q CB 28.863 - 64 Q CG 33.935 - 64 Q N 116.794 - 65 G HN 7.943 - 65 G HA2 3.955 - 65 G HA3 3.323 - 65 G C 171.909 - 65 G CA 45.841 - 65 G N 106.546 - 66 L HN 6.948 - 66 L HA 3.971 - 66 L C 176.689 - 66 L CA 56.380 - 66 L CB 41.158 - 66 L N 114.801 - 67 R HN 6.685 - 67 R HA 4.587 - 67 R C 175.859 - 67 R CA 53.453 - 67 R CB 33.546 - 67 R CG 26.047 - 67 R N 117.850 - 68 G HN 8.951 - 68 G CA 46.484 - 68 G N 109.099 - 69 S HA 4.412 - 69 S C 176.399 - 69 S CA 61.064 - 69 S CB 62.820 - 70 L HN 8.114 - 70 L HA 4.452 - 70 L C 178.517 - 70 L CA 55.794 - 70 L CB 41.743 - 70 L CG 26.187 - 70 L N 119.012 - 71 T HN 8.083 - 71 T HA 4.415 - 71 T C 176.753 - 71 T CA 66.333 - 71 T CB 68.089 - 71 T N 113.363 - 72 K HN 7.574 - 72 K HA 4.335 - 72 K C 177.084 - 72 K CA 58.136 - 72 K CB 32.375 - 72 K CG 25.533 - 72 K N 120.012 - 73 L HN 8.273 - 73 L HA 4.162 - 73 L C 176.601 - 73 L CA 56.965 - 73 L CB 41.158 - 73 L CG 30.422 - 73 L N 117.928 - 74 K HN 7.873 - 74 K HA 3.680 - 74 K C 178.692 - 74 K CA 62.235 - 74 K CB 32.375 - 74 K CG 26.407 - 74 K N 122.396 - 75 G HN 8.734 - 75 G HA2 4.083 - 75 G CA 48.240 - 75 G N 107.347 - 76 P HA 4.368 - 76 P C 178.302 - 76 P CA 66.333 - 76 P CB 32.375 - 76 P CG 27.358 - 77 L HN 8.327 - 77 L HA 4.456 - 77 L C 179.133 - 77 L CA 58.722 - 77 L CB 41.743 - 77 L CG 27.130 - 77 L N 115.337 - 78 T HN 8.208 - 78 T HA 4.141 - 78 T C 175.838 - 78 T CA 64.926 - 78 T CB 68.732 - 78 T N 117.540 - 79 M HN 8.610 - 79 M HA 4.015 - 79 M C 180.503 - 79 M CA 59.364 - 79 M N 120.402 - 80 M HN 8.237 - 80 M HA 4.158 - 80 M C 177.309 - 80 M CA 54.100 - 80 M CB 30.231 - 80 M N 120.402 - 81 A HN 8.361 - 81 A HA 4.137 - 81 A C 180.468 - 81 A CA 56.356 - 81 A CB 18.324 - 81 A N 120.736 - 82 S HN 8.263 - 82 S HA 4.288 - 82 S C 176.281 - 82 S CA 61.064 - 82 S CB 62.820 - 82 S N 112.689 - 83 H HN 8.300 - 83 H HA 4.205 - 83 H C 177.688 - 83 H CA 60.478 - 83 H CB 30.619 - 83 H N 122.357 - 84 Y HN 8.351 - 84 Y HA 3.974 - 84 Y C 179.655 - 84 Y CA 62.235 - 84 Y CB 37.645 - 84 Y N 115.933 - 85 K HN 7.995 - 85 K HA 4.152 - 85 K C 178.086 - 85 K CA 58.722 - 85 K CB 32.375 - 85 K CG 24.897 - 85 K N 118.989 - 86 Q HN 7.794 - 86 Q HA 4.029 - 86 Q C 177.875 - 86 Q CA 57.551 - 86 Q CB 29.448 - 86 Q CG 33.697 - 86 Q N 115.338 - 87 H HN 7.937 - 87 H HA 4.620 - 87 H C 175.071 - 87 H CA 57.551 - 87 H CB 31.790 - 87 H N 112.422 - 88 c HN 7.715 - 88 c HA 5.301 - 88 c CA 49.997 - 88 c CB 34.189 - 88 c N 115.138 - 90 P HA 4.516 - 90 P C 177.331 - 90 P CA 63.406 - 90 P CB 31.790 - 90 P CG 27.508 - 91 T HN 8.282 - 91 T HA 4.351 - 91 T CA 62.292 - 91 T CB 69.903 - 91 T N 113.808 - 92 P HA 4.184 - 92 P C 175.790 - 92 P CA 62.235 - 92 P CB 32.961 - 93 E HN 8.507 - 93 E HA 4.322 - 93 E C 176.427 - 93 E CA 56.380 - 93 E CB 30.619 - 93 E N 125.397 - 94 T HN 8.299 - 94 T HA 4.342 - 94 T C 174.788 - 94 T CA 62.235 - 94 T CB 69.260 - 94 T N 115.982 - 95 S HN 8.617 - 95 S HA 4.537 - 95 S C 173.867 - 95 S CA 56.965 - 95 S CB 62.235 - 95 S N 119.226 - 96 c HN 8.530 - 96 c HA 4.819 - 96 c CA 52.924 - 96 c CB 41.800 - 96 c N 123.160 - 97 A HA 4.409 - 97 A C 177.788 - 97 A CA 52.867 - 97 A CB 19.495 - 98 T HN 8.183 - 98 T HA 4.675 - 98 T C 174.332 - 98 T CA 59.307 - 98 T CB 72.188 - 98 T N 110.119 - 99 Q HN 9.067 - 99 Q HA 4.738 - 99 Q C 173.134 - 99 Q CA 54.038 - 99 Q CB 32.375 - 99 Q N 116.762 - 100 I HN 8.440 - 100 I HA 4.780 - 100 I C 176.631 - 100 I CA 59.893 - 100 I CB 37.645 - 100 I N 122.345 - 101 I HN 9.147 - 101 I HA 5.060 - 101 I C 174.855 - 101 I CA 59.307 - 101 I CB 42.328 - 101 I N 122.458 - 102 T HN 8.330 - 102 T HA 5.015 - 102 T C 175.967 - 102 T CA 61.064 - 102 T CB 71.017 - 102 T N 109.008 - 103 F HN 8.878 - 103 F HA 4.259 - 103 F C 177.238 - 103 F CA 62.235 - 103 F CB 39.401 - 103 F N 122.651 - 104 E HN 8.788 - 104 E HA 3.976 - 104 E C 179.274 - 104 E CA 59.893 - 104 E CB 29.448 - 104 E CG 36.133 - 104 E N 117.879 - 105 S HN 7.779 - 105 S HA 4.322 - 105 S C 176.893 - 105 S CA 60.478 - 105 S CB 63.991 - 105 S N 115.928 - 106 F HN 9.033 - 106 F HA 3.972 - 106 F C 175.672 - 106 F CA 61.064 - 106 F CB 38.230 - 106 F N 126.401 - 107 K HN 7.909 - 107 K HA 3.398 - 107 K C 178.349 - 107 K CA 61.064 - 107 K CB 31.790 - 107 K CG 26.027 - 107 K N 118.469 - 108 E HN 7.014 - 108 E HA 3.994 - 108 E C 179.263 - 108 E CA 58.722 - 108 E CB 29.448 - 108 E CG 35.351 - 108 E N 117.540 - 109 N HN 8.281 - 109 N HA 4.348 - 109 N C 177.757 - 109 N CA 57.608 - 109 N CB 40.312 - 109 N N 120.235 - 110 L HN 8.443 - 110 L HA 3.579 - 110 L C 177.416 - 110 L CA 57.096 - 110 L CB 40.572 - 110 L CG 25.999 - 110 L N 119.741 - 111 K HN 8.124 - 111 K HA 3.627 - 111 K C 178.249 - 111 K CA 60.478 - 111 K CB 31.204 - 111 K CG 24.482 - 111 K N 119.930 - 112 D HN 8.092 - 112 D HA 4.406 - 112 D C 179.235 - 112 D CA 57.551 - 112 D CB 39.987 - 112 D N 118.407 - 113 F HN 8.097 - 113 F HA 4.413 - 113 F C 176.975 - 113 F CA 61.064 - 113 F CB 39.401 - 113 F N 121.632 - 114 L HN 8.490 - 114 L HA 3.791 - 114 L C 178.396 - 114 L CA 56.380 - 114 L CB 41.743 - 114 L CG 26.604 - 114 L N 116.314 - 115 L HN 7.642 - 115 L HA 4.190 - 115 L C 178.237 - 115 L CA 56.380 - 115 L CB 42.328 - 115 L CG 26.479 - 115 L N 118.431 - 116 V HN 7.337 - 116 V HA 4.315 - 116 V C 175.981 - 116 V CA 61.649 - 116 V CB 33.546 - 116 V N 114.743 - 117 I HN 7.215 - 117 I CA 58.193 - 117 I CB 37.116 - 117 I N 121.849 - 118 P HA 4.662 - 118 P C 177.973 - 118 P CA 62.235 - 118 P CB 32.375 - 118 P CG 27.824 - 119 F HN 8.819 - 119 F HA 4.577 - 119 F C 176.140 - 119 F CA 57.551 - 119 F CB 38.230 - 119 F N 120.371 - 120 D HN 8.142 - 120 D HA 5.020 - 120 D C 175.393 - 120 D CA 52.867 - 120 D CB 42.328 - 120 D N 118.009 - 121 c HN 8.560 - 121 c HA 4.219 - 121 c C 178.656 - 121 c CA 54.095 - 121 c CB 37.702 - 121 c N 115.514 - 122 W HN 10.758 - 122 W HA 4.713 - 122 W C 175.664 - 122 W N 118.732 - 125 V HN 8.626 - 125 V HA 4.132 - 125 V C 176.339 - 125 V CA 62.527 - 125 V CB 32.375 - 125 V N 121.552 - 126 Q HN 8.586 - 126 Q HA 4.419 - 126 Q C 174.894 - 126 Q CA 55.794 - 126 Q CB 30.033 - 126 Q CG 33.739 - 126 Q N 125.501 - 127 E HN 8.225 - 127 E HA 4.143 - 127 E CA 58.193 - 127 E CB 31.261 - 127 E N 128.889 - -S2 -2 0.224648659501 P -3 0.244486589931 A -11 0.796707393618 Q -12 0.788925120719 P -13 0.808747936486 W -14 0.840266160696 E -15 0.883912934393 H -16 0.901911296931 V -17 0.899345620828 N -18 0.892167903694 A -19 0.888623597477 I -20 0.884250959418 Q -21 0.876039226247 E -22 0.873962787376 A -23 0.879564237062 R -24 0.881502669886 R -25 0.871909259973 L -26 0.837889487286 L -27 0.767972328061 N -28 0.657419408393 L -29 0.613019558881 S -30 0.618815429839 R -31 0.684515045615 D -38 0.544125757177 E -39 0.753630204998 T -40 0.849600964247 V -41 0.836733558951 E -42 0.7849055857 V -43 0.714127813071 I -44 0.602421906529 S -45 0.609521721276 E -46 0.656032526496 M -47 0.803979963131 F -48 0.821145157684 D -49 0.808742797898 L -50 0.782534189119 Q -52 0.761201203524 P -53 0.776138004388 T -54 0.832752875022 C -55 0.862941270015 L -56 0.895045991453 Q -57 0.899382980514 T -58 0.8727935551 R -59 0.849304728782 L -60 0.83233840288 E -61 0.854801690405 L -62 0.861885824688 Y -63 0.863275605083 K -64 0.838787675843 Q -65 0.840457715316 G -66 0.842241894868 L -67 0.849846929414 R -68 0.81081550387 G -69 0.79947390435 S -70 0.782318087644 L -71 0.804216992133 T -72 0.817272001475 K -73 0.849882126929 L -74 0.874001752631 K -75 0.873001083143 G -76 0.857820427161 P -77 0.856823605007 L -78 0.862566895891 T -79 0.880038268651 M -80 0.868745823047 M -81 0.878279280214 A -82 0.886245196215 S -83 0.909268375079 H -84 0.905170204285 Y -85 0.881887297261 K -86 0.876255834614 Q -87 0.881222344141 H -88 0.890196366909 C -90 0.776068395231 P -91 0.727896862415 T -92 0.675366575503 P -93 0.617723753539 E -94 0.639685426555 T -95 0.694508848402 S -96 0.804717534782 C -97 0.804665692357 A -98 0.827209732626 T -99 0.850793829376 Q -100 0.877826981476 I -101 0.888310213704 I -102 0.888900514737 T -103 0.889164451897 F -104 0.885143235434 E -105 0.884087300082 S -106 0.894644344504 F -107 0.907355657898 K -108 0.907258119967 E -109 0.899937776121 N -110 0.895384362086 L -111 0.897924910067 K -112 0.894105784298 D -113 0.856569299577 F -114 0.820151967086 L -115 0.783419598824 L -116 0.780799197254 V -117 0.764092537245 I -118 0.746899602385 P -119 0.76302026101 F -120 0.814136368014 D -121 0.887031638147 C -122 0.88740066339 W -125 0.511549631484 V -126 0.415353444644 Q -127 0.3745792424 E - -pH -7.40 diff --git a/train_model/shifts/15536.tab b/train_model/shifts/15536.tab deleted file mode 100644 index 9a0bdbf..0000000 --- a/train_model/shifts/15536.tab +++ /dev/null @@ -1,419 +0,0 @@ -REMARK 9 A HN 8.347 60.193 36.571 -REMARK 9 A HA 4.303 60.193 36.571 -REMARK 9 A C 177.528 60.193 36.571 -REMARK 9 A CA 52.109 60.193 36.571 -REMARK 9 A CB 19.494 60.193 36.571 -REMARK 9 A N 127.319 60.193 36.571 -REMARK 61 S HN 8.155 59.190 36.571 -REMARK 61 S HA 4.276 59.190 36.571 -REMARK 61 S CB 64.754 59.190 36.571 -REMARK 61 S N 123.606 59.190 36.571 - -DATA SEQUENCE MDEKRPRTAF SSEQLARLKR EFNENRYLTE RRRQQLSSEL GLNEAQIKIW -DATA SEQUENCE FQNKRAKIKK S -DATA SEQUENCE FQNKRAKIKK S - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M HA 4.152 - 2 D HN 8.953 - 2 D HA 4.657 - 2 D CB 40.999 - 2 D N 123.847 - 3 E HN 8.780 - 3 E HA 4.253 - 3 E C 176.839 - 3 E CA 56.847 - 3 E CB 29.872 - 3 E N 122.811 - 4 K HN 8.607 - 4 K HA 4.299 - 4 K C 176.829 - 4 K CA 56.424 - 4 K CB 32.446 - 4 K N 122.714 - 5 R HN 8.396 - 5 R HA 4.634 - 5 R N 123.399 - 6 P HA 4.445 - 6 P C 177.222 - 6 P CA 63.085 - 6 P CB 32.048 - 7 R HN 8.700 - 7 R HA 4.361 - 7 R C 176.946 - 7 R CA 56.316 - 7 R CB 30.638 - 7 R N 122.303 - 8 T HN 8.310 - 8 T HA 4.263 - 8 T C 174.078 - 8 T CA 61.801 - 8 T CB 70.133 - 8 T N 116.133 - 10 F HN 8.251 - 10 F HA 5.004 - 10 F C 176.686 - 10 F CA 55.506 - 10 F CB 39.870 - 10 F N 119.722 - 11 S HN 9.349 - 11 S HA 4.630 - 11 S C 175.438 - 11 S CA 56.991 - 11 S CB 65.848 - 11 S N 119.199 - 12 S HN 9.343 - 12 S C 178.098 - 12 S CB 62.481 - 12 S N 117.192 - 13 E HN 8.843 - 13 E HA 4.151 - 13 E C 180.063 - 13 E CA 59.953 - 13 E CB 28.873 - 13 E N 122.296 - 14 Q HN 7.960 - 14 Q HA 3.809 - 14 Q C 178.150 - 14 Q CA 59.172 - 14 Q CB 27.717 - 14 Q N 120.394 - 15 L HN 8.503 - 15 L HA 3.653 - 15 L C 178.803 - 15 L CA 57.961 - 15 L CB 41.647 - 15 L N 118.026 - 16 A HN 8.123 - 16 A HA 4.047 - 16 A C 181.443 - 16 A CA 55.395 - 16 A CB 17.880 - 16 A N 120.182 - 17 R HN 7.604 - 17 R HA 4.134 - 17 R C 179.008 - 17 R CA 57.875 - 17 R CB 28.601 - 17 R N 118.428 - 18 L HN 8.219 - 18 L HA 3.623 - 18 L C 178.355 - 18 L CA 58.483 - 18 L CB 38.174 - 18 L N 121.555 - 19 K HN 8.317 - 19 K HA 4.004 - 19 K C 179.506 - 19 K CA 60.675 - 19 K CB 32.423 - 19 K N 117.890 - 20 R HN 7.686 - 20 R HA 4.146 - 20 R C 179.821 - 20 R CA 59.912 - 20 R CB 30.023 - 20 R N 119.470 - 21 E HN 8.378 - 21 E HA 4.065 - 21 E C 179.124 - 21 E CA 59.201 - 21 E CB 28.273 - 21 E N 119.660 - 22 F HN 8.982 - 22 F HA 4.367 - 22 F C 176.515 - 22 F CA 60.961 - 22 F CB 39.299 - 22 F N 121.715 - 23 N HN 7.918 - 23 N HA 4.409 - 23 N C 177.312 - 23 N CA 55.293 - 23 N CB 38.419 - 23 N N 114.382 - 24 E HN 7.652 - 24 E HA 4.196 - 24 E C 177.269 - 24 E CA 58.256 - 24 E CB 29.707 - 24 E N 119.042 - 25 N HN 8.268 - 25 N HA 4.675 - 25 N C 173.730 - 25 N CA 53.434 - 25 N CB 40.287 - 25 N N 117.173 - 26 R HN 8.425 - 26 R HA 3.679 - 26 R C 174.819 - 26 R CA 57.239 - 26 R CB 30.098 - 26 R N 122.594 - 27 Y HN 7.941 - 27 Y HA 4.667 - 27 Y C 175.555 - 27 Y CA 56.764 - 27 Y CB 40.449 - 27 Y N 115.608 - 28 L HN 8.538 - 28 L HA 4.504 - 28 L C 178.129 - 28 L CA 53.490 - 28 L CB 43.472 - 28 L N 123.054 - 29 T HN 7.590 - 29 T HA 4.426 - 29 T C 175.241 - 29 T CA 60.564 - 29 T CB 71.300 - 29 T N 113.126 - 30 E HN 9.029 - 30 E HA 3.933 - 30 E C 178.818 - 30 E CA 59.879 - 30 E CB 28.336 - 30 E N 122.414 - 31 R HN 8.527 - 31 R HA 4.094 - 31 R C 179.152 - 31 R CA 58.870 - 31 R CB 29.611 - 31 R N 118.009 - 32 R HN 7.883 - 32 R HA 4.182 - 32 R C 178.602 - 32 R CA 58.009 - 32 R CB 29.800 - 32 R N 120.213 - 33 R HN 8.615 - 33 R HA 3.684 - 33 R C 178.725 - 33 R CA 60.742 - 33 R CB 29.743 - 33 R N 120.240 - 34 Q HN 8.310 - 34 Q HA 3.926 - 34 Q C 179.383 - 34 Q CA 59.534 - 34 Q CB 27.808 - 34 Q N 119.168 - 35 Q HN 8.179 - 35 Q HA 4.072 - 35 Q C 179.171 - 35 Q CA 59.078 - 35 Q CB 28.097 - 35 Q N 121.183 - 36 L HN 8.750 - 36 L HA 3.999 - 36 L C 178.988 - 36 L CA 57.819 - 36 L CB 42.237 - 36 L N 119.450 - 37 S HN 8.166 - 37 S HA 4.191 - 37 S C 177.900 - 37 S CA 61.353 - 37 S CB 63.481 - 37 S N 114.425 - 38 S HN 7.873 - 38 S HA 4.276 - 38 S C 177.476 - 38 S CA 60.892 - 38 S CB 63.235 - 38 S N 115.483 - 39 E HN 8.419 - 39 E HA 4.087 - 39 E C 179.123 - 39 E CA 59.161 - 39 E CB 30.009 - 39 E N 120.255 - 40 L HN 8.422 - 40 L HA 4.442 - 40 L C 177.985 - 40 L CA 54.923 - 40 L CB 43.064 - 40 L N 113.904 - 41 G HN 7.899 - 41 G HA2 3.941 - 41 G HA3 3.941 - 41 G C 174.738 - 41 G CA 46.819 - 41 G N 109.551 - 42 L HN 7.292 - 42 L HA 4.759 - 42 L C 176.154 - 42 L CA 52.100 - 42 L CB 46.273 - 42 L N 118.231 - 43 N HN 9.022 - 43 N HA 4.720 - 43 N C 176.631 - 43 N CA 52.909 - 43 N CB 39.364 - 43 N N 120.115 - 44 E HN 9.232 - 44 E HA 3.780 - 44 E C 178.343 - 44 E CA 61.066 - 44 E CB 29.601 - 44 E N 122.470 - 45 A HN 8.681 - 45 A HA 4.129 - 45 A C 180.822 - 45 A CA 55.608 - 45 A CB 18.000 - 45 A N 121.749 - 46 Q HN 8.034 - 46 Q HA 4.199 - 46 Q C 180.018 - 46 Q CA 59.907 - 46 Q CB 29.456 - 46 Q N 115.886 - 47 I HN 7.552 - 47 I HA 3.801 - 47 I C 177.478 - 47 I CA 65.741 - 47 I CB 38.049 - 47 I N 119.852 - 48 K HN 8.460 - 48 K HA 4.339 - 48 K C 180.195 - 48 K CA 60.366 - 48 K CB 32.990 - 48 K N 120.393 - 49 I HN 8.252 - 49 I HA 3.879 - 49 I C 177.642 - 49 I CA 64.661 - 49 I CB 38.331 - 49 I N 119.784 - 50 W HN 8.177 - 50 W HA 4.096 - 50 W C 180.070 - 50 W CA 63.201 - 50 W CB 29.295 - 50 W N 122.175 - 51 F HN 8.880 - 51 F HA 3.811 - 51 F C 178.369 - 51 F CA 63.141 - 51 F CB 39.886 - 51 F N 118.807 - 53 N HN 8.623 - 53 N HA 4.345 - 53 N C 177.883 - 53 N CA 55.469 - 53 N CB 37.559 - 53 N N 118.977 - 54 K HN 7.731 - 54 K HA 3.466 - 54 K C 179.530 - 54 K CA 57.259 - 54 K CB 30.504 - 54 K CG 22.096 - 54 K N 121.817 - 55 R HN 8.046 - 55 R HA 4.109 - 55 R C 178.354 - 55 R CA 58.944 - 55 R CB 31.093 - 55 R N 117.662 - 56 A HN 7.556 - 56 A HA 4.198 - 56 A C 178.727 - 56 A CA 53.751 - 56 A CB 18.540 - 56 A N 120.123 - 57 K HN 7.556 - 57 K HA 4.195 - 57 K C 177.329 - 57 K CA 56.659 - 57 K CB 32.563 - 57 K CG 24.911 - 57 K N 117.833 - 58 I HN 7.802 - 58 I HA 4.098 - 58 I C 176.473 - 58 I CA 61.046 - 58 I CB 38.230 - 58 I N 120.989 - 59 K HN 8.353 - 59 K HA 4.308 - 59 K C 176.713 - 59 K CA 56.564 - 59 K CB 32.954 - 59 K CG 24.873 - 59 K N 126.380 - 60 K HN 8.531 - 60 K HA 4.364 - 60 K C 176.128 - 60 K CA 56.621 - 60 K CB 33.002 - 60 K CG 24.787 - 60 K N 124.453 - -S2 -1 0.159538042865 M -2 0.177262133297 D -3 0.209451396797 E -4 0.268633061811 K -5 0.305472354141 R -6 0.310277211542 P -7 0.33897143105 R -8 0.430706163939 T -10 0.754061041712 F -11 0.825152896834 S -12 0.872539550548 S -13 0.89309962361 E -14 0.900538321093 Q -15 0.89596944943 L -16 0.890474440281 A -17 0.886303172812 R -18 0.891922669572 L -19 0.8981130534 K -20 0.896525419547 R -21 0.885331633885 E -22 0.86189430931 F -23 0.832462078229 N -24 0.789467875732 E -25 0.758989666374 N -26 0.751643190736 R -27 0.749342591005 Y -28 0.775258796113 L -29 0.801581153908 T -30 0.851013982276 E -31 0.872820602673 R -32 0.886540085141 R -33 0.896830815565 R -34 0.898429456124 Q -35 0.892197903888 Q -36 0.880201342981 L -37 0.87660430776 S -38 0.864370652337 S -39 0.835817232143 E -40 0.811742982309 L -41 0.791289400899 G -42 0.81787981554 L -43 0.83962740375 N -44 0.884844895364 E -45 0.89150686328 A -46 0.902085871052 Q -47 0.894517805895 I -48 0.899786765459 K -49 0.907089724218 I -50 0.922584618561 W -51 0.923424237494 F -53 0.895427266055 N -54 0.87724431181 K -55 0.843126683592 R -56 0.760048505674 A -57 0.56796406348 K -58 0.362018654752 I -59 0.231464499098 K -60 0.175782371235 K - -pH -5.70 diff --git a/train_model/shifts/15541.tab b/train_model/shifts/15541.tab deleted file mode 100644 index c5b4610..0000000 --- a/train_model/shifts/15541.tab +++ /dev/null @@ -1,1077 +0,0 @@ -REMARK 18 Q HN 8.413 47.050 29.199 -REMARK 18 Q HA 4.305 47.050 29.199 -REMARK 18 Q C 178.501 47.050 29.199 -REMARK 18 Q CA 59.080 47.050 29.199 -REMARK 18 Q CB 27.995 47.050 29.199 -REMARK 18 Q N 124.742 47.050 29.199 -REMARK 37 A HN 7.381 47.233 29.199 -REMARK 37 A CA 54.671 47.233 29.199 -REMARK 37 A CB 19.097 47.233 29.199 -REMARK 37 A N 123.930 47.233 29.199 -REMARK 38 S HA 4.581 47.853 29.199 -REMARK 38 S C 174.898 47.853 29.199 -REMARK 38 S CA 58.048 47.853 29.199 -REMARK 38 S CB 63.738 47.853 29.199 -REMARK 79 L HN 8.407 48.230 29.199 -REMARK 79 L HA 4.164 48.230 29.199 -REMARK 79 L C 177.640 48.230 29.199 -REMARK 79 L CA 56.109 48.230 29.199 -REMARK 79 L CB 41.060 48.230 29.199 -REMARK 79 L N 125.327 48.230 29.199 -REMARK 80 A HN 8.226 53.270 29.199 -REMARK 80 A HA 4.292 53.270 29.199 -REMARK 80 A C 178.596 53.270 29.199 -REMARK 80 A CA 53.391 53.270 29.199 -REMARK 80 A CB 18.936 53.270 29.199 -REMARK 80 A N 121.669 53.270 29.199 -REMARK 81 S HN 7.626 57.037 29.199 -REMARK 81 S HA 4.393 57.037 29.199 -REMARK 81 S CA 58.538 57.037 29.199 -REMARK 81 S CB 63.860 57.037 29.199 -REMARK 81 S N 112.937 57.037 29.199 -REMARK 82 E HN 8.175 58.540 29.199 -REMARK 82 E HA 4.273 58.540 29.199 -REMARK 82 E CA 56.867 58.540 29.199 -REMARK 82 E CB 30.031 58.540 29.199 -REMARK 82 E N 122.453 58.540 29.199 -REMARK 83 Q HN 8.225 56.293 29.199 -REMARK 83 Q C 177.464 56.293 29.199 -REMARK 83 Q CA 56.694 56.293 29.199 -REMARK 83 Q CB 31.155 56.293 29.199 -REMARK 83 Q N 119.931 56.293 29.199 -REMARK 84 H HN 7.854 50.613 29.199 -REMARK 84 H HA 4.686 50.613 29.199 -REMARK 84 H C 177.314 50.613 29.199 -REMARK 84 H CA 56.424 50.613 29.199 -REMARK 84 H CB 30.877 50.613 29.199 -REMARK 84 H N 115.956 50.613 29.199 -REMARK 166 E HN 7.560 50.733 29.199 -REMARK 166 E HA 4.008 50.733 29.199 -REMARK 166 E C 178.335 50.733 29.199 -REMARK 166 E CA 58.857 50.733 29.199 -REMARK 166 E CB 29.901 50.733 29.199 -REMARK 166 E N 116.325 50.733 29.199 -REMARK 167 K HN 7.606 55.263 29.199 -REMARK 167 K HA 4.245 55.263 29.199 -REMARK 167 K C 178.459 55.263 29.199 -REMARK 167 K CA 57.834 55.263 29.199 -REMARK 167 K CB 32.809 55.263 29.199 -REMARK 167 K N 118.294 55.263 29.199 -REMARK 168 L HN 8.057 57.880 29.199 -REMARK 168 L HA 4.162 57.880 29.199 -REMARK 168 L C 177.854 57.880 29.199 -REMARK 168 L CA 56.688 57.880 29.199 -REMARK 168 L CB 41.599 57.880 29.199 -REMARK 168 L N 118.939 57.880 29.199 -REMARK 169 L HN 7.638 61.337 29.199 -REMARK 169 L HA 4.306 61.337 29.199 -REMARK 169 L C 176.951 61.337 29.199 -REMARK 169 L CA 55.313 61.337 29.199 -REMARK 169 L CB 42.049 61.337 29.199 -REMARK 169 L N 118.186 61.337 29.199 -REMARK 170 D HN 7.674 64.960 29.199 -REMARK 170 D HA 4.609 64.960 29.199 -REMARK 170 D C 174.792 64.960 29.199 -REMARK 170 D CA 54.261 64.960 29.199 -REMARK 170 D CB 41.277 64.960 29.199 -REMARK 170 D N 120.194 64.960 29.199 -REMARK 171 F HN 7.523 66.593 29.199 -REMARK 171 F HA 4.422 66.593 29.199 -REMARK 171 F CA 59.127 66.593 29.199 -REMARK 171 F CB 40.341 66.593 29.199 -REMARK 171 F N 125.136 66.593 29.199 - -DATA SEQUENCE MDYFTLFGLP ARYQLDTQAL SLRFQDLQRQ YHPDKFASGS QAEQLAAVQQ -DATA SEQUENCE SATINQAWQT LRHPLMRAEY LLSLHGFDLA SEQHTVRDTA FLMEQLELRE -DATA SEQUENCE ELDEIEQAKD EARLESFIKR VKKMFDTRHQ LMVEQLDNET WDAAADTVRK -DATA SEQUENCE LRFLDKLRSS AEQLEEKLLD F - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 D HA 4.618 - 2 D C 176.207 - 2 D CA 53.749 - 2 D CB 43.276 - 3 Y HN 8.625 - 3 Y HA 4.373 - 3 Y C 177.621 - 3 Y CA 56.955 - 3 Y CB 37.493 - 3 Y N 116.701 - 4 F HN 8.402 - 4 F HA 4.195 - 4 F C 178.912 - 4 F CA 62.794 - 4 F CB 36.811 - 4 F N 115.693 - 5 T HN 9.091 - 5 T HA 3.962 - 5 T C 178.366 - 5 T CA 66.977 - 5 T CB 67.813 - 5 T N 120.326 - 6 L HN 8.255 - 6 L HA 4.063 - 6 L C 177.235 - 6 L CA 58.465 - 6 L CB 42.395 - 6 L N 124.007 - 7 F HN 7.249 - 7 F HA 4.490 - 7 F C 175.068 - 7 F CA 58.505 - 7 F CB 40.428 - 7 F N 114.375 - 8 G HN 8.316 - 8 G HA2 4.007 - 8 G HA3 4.013 - 8 G C 174.574 - 8 G CA 46.653 - 8 G N 110.097 - 9 L HN 8.356 - 9 L CA 51.896 - 9 L CB 43.930 - 9 L N 121.143 - 10 P HA 4.448 - 10 P CA 61.694 - 10 P CB 32.205 - 11 A HN 8.259 - 11 A HA 2.772 - 11 A C 174.689 - 11 A CA 50.469 - 11 A CB 15.942 - 11 A N 124.521 - 12 R HN 6.909 - 12 R HA 4.441 - 12 R C 174.118 - 12 R CA 53.772 - 12 R CB 33.115 - 12 R N 123.093 - 13 Y HN 9.404 - 13 Y HA 3.880 - 13 Y C 176.185 - 13 Y CA 63.126 - 13 Y CB 39.800 - 13 Y N 120.923 - 14 Q HN 8.719 - 14 Q HA 4.162 - 14 Q C 174.771 - 14 Q CA 57.236 - 14 Q CB 27.974 - 14 Q N 117.923 - 15 L HN 7.618 - 15 L CA 53.955 - 15 L CB 44.322 - 15 L N 123.403 - 17 T HA 3.832 - 17 T CA 65.650 - 17 T CB 68.477 - 19 A HN 7.840 - 19 A HA 4.159 - 19 A C 180.977 - 19 A CA 54.875 - 19 A CB 17.983 - 19 A N 123.908 - 20 L HN 8.092 - 20 L HA 4.078 - 20 L C 177.728 - 20 L CA 58.280 - 20 L CB 42.250 - 20 L N 118.590 - 21 S HN 7.915 - 21 S HA 4.035 - 21 S C 176.660 - 21 S CA 62.264 - 21 S CB 62.755 - 21 S N 113.785 - 22 L HN 7.723 - 22 L HA 4.103 - 22 L C 179.668 - 22 L CA 58.064 - 22 L CB 41.620 - 22 L N 121.709 - 23 R HN 8.004 - 23 R HA 4.262 - 23 R C 178.663 - 23 R CA 58.165 - 23 R CB 29.614 - 23 R N 119.837 - 24 F HN 8.691 - 24 F HA 4.218 - 24 F C 176.321 - 24 F CA 60.635 - 24 F CB 38.691 - 24 F N 119.826 - 25 Q HN 7.877 - 25 Q HA 3.507 - 25 Q C 178.722 - 25 Q CA 58.974 - 25 Q CB 28.494 - 25 Q N 117.359 - 26 D HN 7.721 - 26 D HA 4.367 - 26 D C 178.966 - 26 D CA 57.456 - 26 D CB 41.158 - 26 D N 119.404 - 27 L HN 8.292 - 27 L HA 4.054 - 27 L C 179.110 - 27 L CA 58.043 - 27 L CB 42.561 - 27 L N 121.178 - 28 Q HN 8.374 - 28 Q HA 3.985 - 28 Q C 179.071 - 28 Q CA 58.798 - 28 Q CB 28.795 - 28 Q N 117.115 - 29 R HN 7.395 - 29 R HA 3.998 - 29 R C 178.559 - 29 R CA 58.916 - 29 R CB 30.213 - 29 R N 117.287 - 30 Q HN 7.694 - 30 Q HA 3.861 - 30 Q C 176.447 - 30 Q CA 58.152 - 30 Q CB 28.743 - 30 Q N 118.110 - 31 Y HN 7.380 - 31 Y HA 4.744 - 31 Y C 173.391 - 31 Y CA 57.723 - 31 Y CB 38.007 - 31 Y N 114.440 - 32 H HN 7.027 - 32 H CA 56.340 - 32 H CB 31.992 - 32 H N 122.282 - 33 P HA 4.248 - 33 P C 179.188 - 33 P CA 65.441 - 33 P CB 32.074 - 34 D HN 10.430 - 34 D HA 4.465 - 34 D C 178.925 - 34 D CA 56.962 - 34 D CB 39.938 - 34 D N 121.475 - 35 K HN 8.169 - 35 K HA 4.004 - 35 K C 177.091 - 35 K CA 57.239 - 35 K CB 31.921 - 35 K N 118.577 - 36 F HN 7.612 - 36 F HA 4.635 - 36 F C 176.040 - 36 F CA 57.446 - 36 F CB 39.620 - 36 F N 116.828 - 39 G HN 7.994 - 39 G HA2 4.367 - 39 G HA3 3.876 - 39 G C 173.689 - 39 G CA 44.572 - 39 G N 110.383 - 40 S HN 8.656 - 40 S CA 57.584 - 40 S CB 65.070 - 40 S N 115.760 - 42 A HA 4.101 - 42 A C 180.870 - 42 A CA 55.234 - 42 A CB 18.285 - 43 E HN 7.828 - 43 E HA 3.991 - 43 E CA 59.078 - 43 E CB 29.894 - 43 E N 119.384 - 44 Q HN 8.213 - 44 Q HA 3.865 - 44 Q C 178.627 - 44 Q CA 59.429 - 44 Q CB 28.331 - 44 Q N 119.946 - 45 L HN 8.283 - 45 L HA 4.074 - 45 L C 179.413 - 45 L CB 41.598 - 45 L N 119.983 - 46 A HN 7.819 - 46 A HA 4.125 - 46 A C 180.118 - 46 A CA 54.822 - 46 A CB 17.811 - 46 A N 121.505 - 47 A HN 7.533 - 47 A HA 3.999 - 47 A C 180.065 - 47 A CA 55.300 - 47 A CB 17.841 - 47 A N 121.344 - 48 V HN 7.817 - 48 V HA 3.660 - 48 V C 179.184 - 48 V CA 66.401 - 48 V CB 31.839 - 48 V N 120.222 - 49 Q HN 7.992 - 49 Q HA 4.092 - 49 Q C 179.008 - 49 Q CA 58.715 - 49 Q CB 28.187 - 49 Q N 120.083 - 50 Q HN 8.347 - 50 Q HA 4.046 - 50 Q C 178.542 - 50 Q CA 58.472 - 50 Q CB 28.005 - 50 Q N 120.481 - 51 S HN 8.339 - 51 S HA 3.991 - 51 S C 176.757 - 51 S CA 62.555 - 51 S CB 62.555 - 51 S N 114.820 - 52 A HN 7.980 - 52 A HA 4.269 - 52 A C 180.706 - 52 A CA 55.368 - 52 A CB 17.714 - 52 A N 124.436 - 53 T HN 8.061 - 53 T HA 3.926 - 53 T C 175.757 - 53 T CA 66.996 - 53 T CB 68.776 - 53 T N 117.990 - 54 I HN 8.285 - 54 I HA 3.582 - 54 I C 177.517 - 54 I CA 65.642 - 54 I CB 37.957 - 54 I N 120.927 - 55 N HN 7.995 - 55 N HA 4.686 - 55 N C 177.191 - 55 N CA 57.545 - 55 N CB 39.219 - 55 N N 118.211 - 56 Q HN 8.069 - 56 Q HA 3.908 - 56 Q CA 58.878 - 56 Q CB 28.218 - 56 Q N 120.114 - 57 A HN 8.443 - 57 A HA 2.518 - 57 A C 178.409 - 57 A CA 54.823 - 57 A CB 19.771 - 57 A N 124.711 - 58 W HN 8.234 - 58 W HA 3.891 - 58 W C 176.465 - 58 W CA 60.089 - 58 W CB 29.979 - 58 W N 119.216 - 59 Q HN 7.896 - 59 Q HA 3.204 - 59 Q C 178.047 - 59 Q CA 58.594 - 59 Q CB 28.091 - 59 Q N 115.023 - 60 T HN 7.514 - 60 T HA 3.806 - 60 T C 173.930 - 60 T CA 66.563 - 60 T CB 68.445 - 60 T N 113.614 - 61 L HN 7.826 - 61 L HA 3.678 - 61 L C 178.871 - 61 L CA 56.724 - 61 L CB 41.718 - 61 L N 114.217 - 62 R HN 8.007 - 62 R HA 3.549 - 62 R C 175.208 - 62 R CA 57.454 - 62 R CB 28.669 - 62 R N 116.129 - 63 H HN 6.910 - 63 H CA 54.452 - 63 H N 123.142 - 68 A HA 4.207 - 68 A C 179.006 - 68 A CA 55.865 - 68 A CB 20.171 - 69 E HN 8.327 - 69 E HA 3.842 - 69 E C 179.187 - 69 E CA 60.113 - 69 E CB 29.581 - 69 E N 116.623 - 70 Y HN 8.932 - 70 Y HA 4.263 - 70 Y C 178.578 - 70 Y CA 62.028 - 70 Y CB 39.075 - 70 Y N 121.607 - 71 L HN 8.644 - 71 L HA 3.980 - 71 L C 178.693 - 71 L CA 58.851 - 71 L CB 42.712 - 71 L N 122.067 - 72 L HN 8.244 - 72 L C 177.516 - 72 L CB 40.995 - 72 L N 117.163 - 73 S HN 8.163 - 73 S HA 4.404 - 73 S C 177.537 - 73 S CA 61.500 - 73 S CB 62.399 - 73 S N 119.636 - 74 L HN 7.415 - 74 L HA 3.927 - 74 L C 177.732 - 74 L CA 56.394 - 74 L CB 40.680 - 74 L N 123.122 - 75 H HN 7.246 - 75 H HA 4.353 - 75 H C 174.214 - 75 H CA 55.592 - 75 H CB 28.916 - 75 H N 115.524 - 76 G HN 7.404 - 76 G HA2 3.990 - 76 G HA3 3.594 - 76 G C 174.005 - 76 G CA 45.760 - 77 F HN 7.685 - 77 F HA 4.333 - 77 F CA 57.814 - 77 F CB 40.151 - 77 F N 120.077 - 78 D HN 8.452 - 78 D HA 4.641 - 78 D C 176.485 - 78 D CA 52.828 - 78 D CB 40.953 - 78 D N 122.842 - 85 T HN 7.572 - 85 T HA 4.342 - 85 T C 174.274 - 85 T CA 61.926 - 85 T CB 70.053 - 85 T N 115.529 - 86 V HN 8.169 - 86 V CA 62.705 - 86 V CB 32.609 - 86 V N 122.902 - 89 T HA 3.843 - 89 T CA 65.722 - 89 T CB 68.944 - 90 A HN 8.233 - 90 A HA 4.141 - 90 A C 180.338 - 90 A CA 55.217 - 90 A CB 18.022 - 90 A N 124.334 - 91 F HN 7.835 - 91 F HA 4.438 - 91 F C 177.135 - 91 F CA 59.695 - 91 F CB 39.149 - 91 F N 119.633 - 92 L HN 7.872 - 92 L HA 3.783 - 92 L C 179.204 - 92 L CA 57.935 - 92 L CB 41.663 - 92 L N 119.610 - 93 M HN 7.944 - 93 M HA 4.174 - 93 M C 178.318 - 93 M CA 58.333 - 93 M CB 32.143 - 93 M N 117.114 - 94 E HN 7.727 - 94 E HA 4.059 - 94 E C 178.364 - 94 E CB 29.990 - 94 E N 121.094 - 95 Q HN 7.920 - 95 Q HA 3.668 - 95 Q C 178.382 - 95 Q CA 58.790 - 95 Q CB 28.761 - 95 Q N 116.501 - 96 L HN 7.645 - 96 L HA 4.068 - 96 L C 179.111 - 96 L CA 58.253 - 96 L CB 41.722 - 96 L N 119.545 - 97 E HN 8.151 - 97 E HA 4.066 - 97 E C 180.419 - 97 E CA 59.713 - 97 E CB 29.727 - 97 E N 119.419 - 98 L HN 8.397 - 98 L HA 4.452 - 98 L C 178.887 - 98 L CA 58.150 - 98 L CB 42.870 - 98 L N 120.235 - 99 R HN 8.095 - 99 R HA 4.040 - 99 R C 178.799 - 99 R CA 59.301 - 99 R CB 30.348 - 99 R N 118.477 - 100 E HN 8.361 - 100 E HA 4.089 - 100 E C 179.101 - 100 E CA 59.582 - 100 E CB 29.319 - 100 E N 119.632 - 101 E HN 7.985 - 101 E HA 4.021 - 101 E C 178.058 - 101 E CA 59.535 - 101 E CB 29.124 - 101 E N 121.488 - 102 L HN 7.884 - 102 L HA 3.472 - 102 L C 178.139 - 102 L CA 57.745 - 102 L CB 40.207 - 102 L N 119.964 - 103 D HN 7.959 - 103 D HA 4.366 - 103 D C 179.015 - 103 D CA 57.572 - 103 D CB 40.352 - 103 D N 118.594 - 104 E HN 7.895 - 104 E HA 3.974 - 104 E C 179.713 - 104 E CA 59.838 - 104 E CB 29.630 - 104 E N 120.951 - 105 I HN 8.371 - 105 I HA 3.382 - 105 I C 178.013 - 105 I CA 66.469 - 105 I CB 37.807 - 105 I N 122.104 - 106 E HN 8.498 - 106 E HA 3.738 - 106 E C 179.360 - 106 E CA 60.173 - 106 E N 120.048 - 107 Q HN 7.973 - 107 Q HA 3.987 - 107 Q C 177.621 - 107 Q CA 58.477 - 107 Q CB 28.537 - 107 Q N 117.901 - 108 A HN 7.879 - 108 A HA 4.245 - 108 A C 176.851 - 108 A CA 52.596 - 108 A CB 19.615 - 108 A N 119.111 - 109 K HN 8.084 - 109 K HA 3.535 - 109 K C 174.923 - 109 K CA 57.107 - 109 K CB 29.599 - 109 K N 116.681 - 110 D HN 6.896 - 110 D HA 4.697 - 110 D C 175.275 - 110 D CA 53.072 - 110 D CB 42.116 - 110 D N 116.153 - 111 E HN 8.704 - 111 E HA 3.873 - 111 E C 177.951 - 111 E CA 59.502 - 111 E CB 29.342 - 111 E N 126.123 - 112 A HN 8.218 - 112 A HA 4.324 - 112 A C 181.395 - 112 A CA 55.056 - 112 A CB 18.121 - 112 A N 123.769 - 113 R HN 8.020 - 113 R C 179.642 - 113 R CA 59.056 - 113 R CB 31.378 - 113 R N 119.871 - 114 L HN 8.235 - 114 L C 179.858 - 114 L CA 58.152 - 114 L N 121.712 - 115 E HN 8.160 - 115 E HA 4.035 - 115 E C 179.460 - 115 E CA 60.017 - 115 E CB 29.265 - 115 E N 119.642 - 116 S HN 7.604 - 116 S HA 4.210 - 116 S C 176.492 - 116 S CA 61.404 - 116 S CB 63.026 - 116 S N 113.132 - 117 F HN 8.566 - 117 F HA 4.056 - 117 F C 176.799 - 117 F CA 62.257 - 117 F CB 40.173 - 117 F N 125.092 - 118 I HN 8.812 - 118 I HA 3.371 - 118 I C 177.887 - 118 I CA 66.757 - 118 I CB 38.085 - 118 I N 119.635 - 119 K HN 7.690 - 119 K HA 3.901 - 119 K C 179.501 - 119 K CA 60.404 - 119 K CB 32.517 - 119 K N 118.134 - 120 R HN 8.022 - 120 R HA 4.001 - 120 R C 179.164 - 120 R CA 59.718 - 120 R CB 30.393 - 120 R N 120.958 - 121 V HN 8.493 - 121 V HA 3.671 - 121 V C 178.351 - 121 V CA 66.573 - 121 V CB 31.637 - 121 V N 120.133 - 122 K HN 8.543 - 122 K HA 3.940 - 122 K C 178.433 - 122 K CA 60.586 - 122 K CB 32.256 - 122 K N 120.972 - 123 K HN 7.753 - 123 K HA 4.285 - 123 K C 179.811 - 123 K CA 59.363 - 123 K CB 31.811 - 123 K N 119.802 - 124 M HN 8.230 - 124 M HA 4.059 - 124 M C 178.564 - 124 M CA 59.680 - 124 M CB 34.187 - 124 M N 120.082 - 125 F HN 8.759 - 125 F HA 3.822 - 125 F C 176.446 - 125 F CA 61.796 - 125 F CB 39.336 - 125 F N 121.009 - 126 D HN 8.944 - 126 D HA 4.505 - 126 D C 179.729 - 126 D CA 58.168 - 126 D CB 40.410 - 126 D N 120.707 - 127 T HN 8.357 - 127 T HA 4.035 - 127 T C 177.202 - 127 T CA 66.644 - 127 T CB 69.205 - 127 T N 115.596 - 128 R HN 7.781 - 128 R HA 4.029 - 128 R C 176.813 - 128 R CA 58.979 - 128 R CB 29.602 - 128 R N 121.811 - 129 H HN 9.251 - 129 H HA 3.801 - 129 H C 176.493 - 129 H CA 61.036 - 129 H CB 30.088 - 129 H N 122.829 - 130 Q HN 7.607 - 130 Q HA 3.907 - 130 Q C 178.488 - 130 Q CA 59.003 - 130 Q CB 28.077 - 130 Q N 117.093 - 131 L HN 7.021 - 131 L C 177.425 - 131 L CA 57.666 - 131 L CB 41.447 - 131 L N 119.859 - 132 M HN 8.070 - 132 M HA 3.812 - 132 M C 177.737 - 132 M CA 59.012 - 132 M CB 31.861 - 132 M N 119.048 - 133 V HN 7.768 - 133 V HA 2.960 - 133 V C 177.413 - 133 V CA 67.686 - 133 V CB 31.543 - 133 V N 117.755 - 134 E HN 7.303 - 134 E HA 3.948 - 134 E C 179.200 - 134 E CA 59.520 - 134 E CB 29.598 - 134 E N 118.695 - 135 Q HN 8.301 - 135 Q HA 3.819 - 135 Q C 178.386 - 135 Q CA 58.648 - 135 Q CB 28.037 - 135 Q N 118.449 - 136 L HN 8.537 - 136 L HA 3.790 - 136 L C 181.100 - 136 L CA 57.486 - 136 L CB 41.407 - 136 L N 118.803 - 137 D HN 8.704 - 137 D HA 4.378 - 137 D C 178.090 - 137 D CA 57.346 - 137 D CB 40.154 - 137 D N 122.675 - 138 N HN 7.602 - 138 N HA 4.538 - 138 N C 173.680 - 138 N CA 52.994 - 138 N CB 38.906 - 138 N N 115.410 - 139 E HN 7.368 - 139 E C 174.563 - 139 E CA 56.095 - 139 E CB 25.505 - 139 E N 114.454 - 140 T HN 7.898 - 140 T C 177.228 - 140 T CA 57.443 - 140 T CB 67.596 - 140 T N 112.482 - 141 W HN 6.778 - 141 W HA 3.976 - 141 W C 176.531 - 141 W CA 58.854 - 141 W CB 31.389 - 141 W N 121.861 - 142 D HN 8.470 - 142 D HA 3.896 - 142 D C 178.644 - 142 D CA 56.721 - 142 D CB 39.628 - 142 D N 114.873 - 143 A HN 7.460 - 143 A HA 4.091 - 143 A C 179.347 - 143 A CA 54.432 - 143 A CB 18.337 - 143 A N 123.576 - 144 A HN 7.754 - 144 A HA 4.130 - 144 A C 178.857 - 144 A CA 54.456 - 144 A CB 18.597 - 144 A N 118.963 - 145 A HN 8.271 - 145 A HA 3.771 - 145 A C 179.128 - 145 A CA 55.062 - 145 A CB 17.820 - 145 A N 119.071 - 146 D HN 7.096 - 146 D HA 4.382 - 146 D C 178.284 - 146 D CA 57.602 - 146 D CB 41.401 - 146 D N 117.470 - 147 T HN 8.189 - 147 T C 176.755 - 147 T CA 66.914 - 147 T N 117.582 - 148 V HN 8.926 - 148 V HA 3.565 - 148 V C 177.524 - 148 V CA 67.272 - 148 V CB 31.031 - 148 V N 122.483 - 149 R HN 7.774 - 149 R HA 4.005 - 149 R C 180.071 - 149 R CA 60.311 - 149 R CB 29.939 - 149 R N 119.748 - 150 K HN 7.578 - 150 K HA 3.978 - 150 K C 179.105 - 150 K CA 60.090 - 150 K CB 32.875 - 150 K N 119.377 - 151 L HN 8.643 - 151 L HA 4.010 - 151 L C 179.340 - 151 L CA 58.122 - 151 L CB 41.997 - 151 L N 120.523 - 152 R HN 8.625 - 152 R HA 4.090 - 152 R C 179.435 - 152 R CA 59.333 - 152 R CB 30.409 - 152 R N 119.273 - 153 F HN 7.602 - 153 F HA 4.416 - 153 F C 177.930 - 153 F CA 61.809 - 153 F CB 38.889 - 153 F N 119.030 - 154 L HN 8.293 - 154 L HA 3.995 - 154 L C 178.426 - 154 L CA 57.969 - 154 L CB 43.301 - 154 L N 119.807 - 155 D HN 9.044 - 155 D HA 4.345 - 155 D C 178.109 - 155 D CA 57.754 - 155 D CB 43.105 - 155 D N 120.134 - 156 K HN 7.649 - 156 K HA 4.099 - 156 K C 179.420 - 156 K CA 59.176 - 156 K CB 32.092 - 156 K N 119.219 - 157 L HN 7.970 - 157 L HA 4.071 - 157 L C 178.484 - 157 L CA 57.847 - 157 L CB 42.388 - 157 L N 121.849 - 158 R HN 8.568 - 158 R HA 3.723 - 158 R C 178.213 - 158 R CA 60.360 - 158 R CB 28.797 - 158 R N 119.254 - 159 S HN 8.255 - 159 S HA 4.260 - 159 S C 177.366 - 159 S CA 61.905 - 159 S CB 62.839 - 159 S N 113.988 - 160 S HN 8.296 - 160 S HA 4.240 - 160 S C 176.721 - 160 S CA 62.104 - 160 S CB 63.036 - 160 S N 118.447 - 161 A HN 8.456 - 161 A HA 4.100 - 161 A C 178.843 - 161 A CA 55.402 - 161 A CB 18.862 - 161 A N 125.247 - 162 E HN 8.667 - 162 E C 179.889 - 162 E CA 59.686 - 162 E CB 29.665 - 162 E N 117.909 - 163 Q HN 8.092 - 163 Q HA 4.163 - 163 Q CA 58.643 - 163 Q CB 28.530 - 163 Q CG 178.318 - 163 Q N 119.388 - 164 L HN 7.712 - 164 L HA 4.152 - 164 L C 177.896 - 164 L CA 57.232 - 164 L CB 40.861 - 164 L N 121.095 - 165 E HN 8.024 - 165 E HA 3.722 - 165 E C 177.760 - 165 E CA 59.918 - 165 E CB 29.880 - 165 E N 120.069 - -S2 -2 0.839002598886 D -3 0.863113908291 Y -4 0.900542860059 F -5 0.900503689994 T -6 0.837159301223 L -7 0.788159853304 F -8 0.754481535483 G -9 0.794634502709 L -10 0.839151988802 P -11 0.895061581601 A -12 0.893555985664 R -13 0.876691876516 Y -14 0.836994086788 Q -15 0.834700851463 L -17 0.884942759104 T -19 0.876898110362 A -20 0.865146265787 L -21 0.865511441038 S -22 0.85798645481 L -23 0.861963688301 R -24 0.874554975404 F -25 0.89669849235 Q -26 0.902590535558 D -27 0.891103415565 L -28 0.881694190577 Q -29 0.871484596284 R -30 0.866815696554 Q -31 0.861704790915 Y -32 0.873867278643 H -33 0.876963367308 P -34 0.866433662434 D -35 0.774541434034 K -36 0.706203295993 F -39 0.718535945537 G -40 0.767784092328 S -42 0.858045163544 A -43 0.878337985682 E -44 0.884498015262 Q -45 0.880316554508 L -46 0.88114270081 A -47 0.885797359704 A -48 0.891144343025 V -49 0.891763318545 Q -50 0.887863737696 Q -51 0.890893161578 S -52 0.892623226722 A -53 0.898542936434 T -54 0.892676109524 I -55 0.893409182598 N -56 0.889247998672 Q -57 0.899869201072 A -58 0.900099437416 W -59 0.906806614532 Q -60 0.89667991492 T -61 0.890399406956 L -62 0.878726094388 R -63 0.876417487658 H -68 0.860652250985 A -69 0.884188215351 E -70 0.882902570567 Y -71 0.872539549063 L -72 0.850291343174 L -73 0.830005198362 S -74 0.781008029141 L -75 0.731923159502 H -76 0.680576149224 G -77 0.652354417755 F -78 0.632994268522 D -85 0.510913816473 T -86 0.576091445053 V -89 0.871227584045 T -90 0.862817204963 A -91 0.848960992984 F -92 0.852538249837 L -93 0.865762684655 M -94 0.880495147377 E -95 0.891025599196 Q -96 0.889491372834 L -97 0.88730304969 E -98 0.876763207682 L -99 0.878521735536 R -100 0.881687187116 E -101 0.893608793312 E -102 0.903147801396 L -103 0.913405939416 D -104 0.918472379806 E -105 0.918714144608 I -106 0.902208891264 E -107 0.871983028926 Q -108 0.828995269676 A -109 0.824780561468 K -110 0.832814882714 D -111 0.866841217845 E -112 0.868599023292 A -113 0.876471046369 R -114 0.876765949232 L -115 0.88667577807 E -116 0.89413107353 S -117 0.905086238293 F -118 0.913567276562 I -119 0.914707677082 K -120 0.908270720658 R -121 0.899209565841 V -122 0.894601437974 K -123 0.893071296688 K -124 0.900074692803 M -125 0.907352328358 F -126 0.909741951908 D -127 0.908629550541 T -128 0.906810788241 R -129 0.911970210896 H -130 0.906452361024 Q -131 0.906160316396 L -132 0.908648190565 M -133 0.918308876659 V -134 0.918994380196 E -135 0.913841133104 Q -136 0.903519413358 L -137 0.890551132632 D -138 0.878520371584 N -139 0.8764959815 E -140 0.890157214654 T -141 0.895770280323 W -142 0.893524683197 D -143 0.864167084423 A -144 0.864275808998 A -145 0.875354875296 A -146 0.90783919061 D -147 0.918648211157 T -148 0.918606460284 V -149 0.912761418717 R -150 0.901595966309 K -151 0.89090898549 L -152 0.880948358138 R -153 0.883644675732 F -154 0.886632288468 L -155 0.89077385927 D -156 0.884392621345 K -157 0.881082353736 L -158 0.883274119453 R -159 0.878503281186 S -160 0.87447956594 S -161 0.863646097662 A -162 0.860855871851 E -163 0.856225350861 Q -164 0.855675401555 L -165 0.856536342981 E - -pH -7.40 diff --git a/train_model/shifts/15548.tab b/train_model/shifts/15548.tab deleted file mode 100644 index 7028131..0000000 --- a/train_model/shifts/15548.tab +++ /dev/null @@ -1,538 +0,0 @@ -REMARK 1 M HN 8.240 32.130 13.636 -REMARK 1 M C 176.680 32.130 13.636 -REMARK 1 M CA 55.680 32.130 13.636 -REMARK 1 M CB 32.860 32.130 13.636 -REMARK 1 M N 125.780 32.130 13.636 -REMARK 9 T HN 8.480 22.990 13.636 -REMARK 9 T C 176.600 22.990 13.636 -REMARK 9 T CA 63.640 22.990 13.636 -REMARK 9 T CB 68.680 22.990 13.636 -REMARK 9 T N 118.720 22.990 13.636 -REMARK 12 A HN 7.390 23.270 13.636 -REMARK 12 A C 177.380 23.270 13.636 -REMARK 12 A CA 52.390 23.270 13.636 -REMARK 12 A CB 19.700 23.270 13.636 -REMARK 12 A N 121.440 23.270 13.636 -REMARK 14 A HN 8.860 29.460 13.636 -REMARK 14 A C 180.610 29.460 13.636 -REMARK 14 A CA 55.240 29.460 13.636 -REMARK 14 A CB 18.050 29.460 13.636 -REMARK 14 A N 122.670 29.460 13.636 -REMARK 28 E HN 8.480 23.683 13.636 -REMARK 28 E C 179.820 23.683 13.636 -REMARK 28 E CA 59.820 23.683 13.636 -REMARK 28 E CB 29.590 23.683 13.636 -REMARK 28 E N 117.780 23.683 13.636 -REMARK 34 K HN 7.610 26.310 13.636 -REMARK 34 K C 173.470 26.310 13.636 -REMARK 34 K CA 53.410 26.310 13.636 -REMARK 34 K CB 33.190 26.310 13.636 -REMARK 34 K N 117.180 26.310 13.636 -REMARK 35 F HN 8.860 26.233 13.636 -REMARK 35 F C 174.740 26.233 13.636 -REMARK 35 F CA 56.630 26.233 13.636 -REMARK 35 F CB 39.400 26.233 13.636 -REMARK 35 F N 124.250 26.233 13.636 -REMARK 36 P C 176.510 31.260 13.636 -REMARK 36 P CA 64.070 31.260 13.636 -REMARK 36 P CB 31.820 31.260 13.636 -REMARK 61 D HN 8.730 30.907 13.636 -REMARK 61 D C 176.680 30.907 13.636 -REMARK 61 D CA 56.220 30.907 13.636 -REMARK 61 D CB 39.730 30.907 13.636 -REMARK 61 D N 120.130 30.907 13.636 -REMARK 74 P C 178.300 23.087 13.636 -REMARK 74 P CA 65.500 23.087 13.636 -REMARK 74 P CB 31.830 23.087 13.636 -REMARK 78 K HN 7.850 25.440 13.636 -REMARK 78 K C 174.730 25.440 13.636 -REMARK 78 K CA 53.290 25.440 13.636 -REMARK 78 K CB 33.810 25.440 13.636 -REMARK 78 K N 118.990 25.440 13.636 -REMARK 80 L HN 6.390 26.880 13.636 -REMARK 80 L C 177.310 26.880 13.636 -REMARK 80 L CA 57.980 26.880 13.636 -REMARK 80 L CB 39.290 26.880 13.636 -REMARK 80 L N 128.840 26.880 13.636 - -DATA SEQUENCE MMSGAPSATQ PATAETQHIA DQVRSQLEEK ENKKFPVFKA VSFKSQVVAG -DATA SEQUENCE TNYFIKVHVG DEDFVHLRVF QSLPHENKPL TLSNYQTNKA KHDELTYF - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 M HN 8.400 - 2 M C 176.130 - 2 M CA 55.600 - 2 M CB 32.820 - 2 M N 122.056 - 3 S HN 8.200 - 3 S CA 58.390 - 3 S CB 63.560 - 3 S N 117.556 - 4 G C 173.290 - 4 G CA 44.930 - 5 A HN 8.070 - 5 A C 175.830 - 5 A CA 50.490 - 5 A CB 18.350 - 5 A N 124.866 - 6 P C 176.490 - 6 P CA 62.680 - 6 P CB 31.900 - 7 S HN 8.560 - 7 S C 176.460 - 7 S CA 58.000 - 7 S CB 65.020 - 7 S N 117.136 - 8 A HN 8.190 - 8 A C 178.030 - 8 A CA 52.010 - 8 A CB 19.360 - 8 A N 123.216 - 10 Q HN 8.850 - 10 Q C 172.530 - 10 Q CA 52.390 - 10 Q CB 31.340 - 10 Q N 127.806 - 11 P C 176.110 - 11 P CA 62.230 - 11 P CB 31.880 - 13 T HN 8.450 - 13 T C 175.680 - 13 T CA 59.450 - 13 T CB 72.020 - 13 T N 112.756 - 15 E HN 8.020 - 15 E C 177.780 - 15 E CA 59.020 - 15 E CB 29.160 - 15 E N 119.356 - 16 T HN 7.290 - 16 T C 177.000 - 16 T CA 64.950 - 16 T CB 67.780 - 16 T N 117.106 - 17 Q HN 7.860 - 17 Q C 176.220 - 17 Q CA 58.000 - 17 Q CB 28.210 - 17 Q N 118.836 - 18 H HN 7.910 - 18 H C 177.470 - 18 H CA 58.950 - 18 H CB 28.380 - 18 H N 118.896 - 19 I HN 7.750 - 19 I C 176.930 - 19 I CA 65.450 - 19 I CB 37.540 - 19 I N 120.336 - 20 A HN 7.650 - 20 A C 179.200 - 20 A CA 55.160 - 20 A CB 16.890 - 20 A N 119.946 - 21 D HN 9.120 - 21 D C 179.650 - 21 D CA 57.530 - 21 D CB 40.290 - 21 D N 117.926 - 22 Q HN 7.710 - 22 Q C 177.630 - 22 Q CA 57.920 - 22 Q CB 30.070 - 22 Q N 117.946 - 23 V HN 7.380 - 23 V C 175.750 - 23 V CA 60.400 - 23 V CB 32.390 - 24 R HN 7.270 - 24 R C 177.470 - 24 R CA 59.950 - 24 R CB 30.950 - 24 R N 125.976 - 25 S HN 8.980 - 25 S C 177.470 - 25 S CA 61.740 - 25 S N 113.256 - 26 Q HN 7.440 - 26 Q C 178.170 - 26 Q CA 58.530 - 26 Q CB 29.120 - 26 Q N 122.306 - 27 L HN 7.310 - 27 L C 177.780 - 27 L CA 57.940 - 27 L CB 41.630 - 27 L N 121.416 - 29 E HN 7.890 - 29 E C 179.190 - 29 E CA 58.950 - 29 E CB 29.550 - 29 E N 118.896 - 30 K HN 7.550 - 30 K C 178.870 - 30 K CA 58.960 - 30 K CB 32.890 - 30 K N 119.976 - 32 N HN 7.730 - 32 N C 173.620 - 32 N CA 53.730 - 32 N CB 37.400 - 32 N N 118.996 - 33 K HN 7.700 - 33 K C 172.690 - 33 K CA 54.790 - 33 K CB 35.530 - 37 V HN 7.220 - 37 V C 172.390 - 37 V CA 60.300 - 37 V CB 35.120 - 37 V N 117.826 - 38 F HN 8.450 - 38 F C 173.320 - 38 F CA 58.540 - 38 F CB 39.740 - 38 F N 127.536 - 39 K HN 8.080 - 39 K C 175.290 - 39 K CA 54.250 - 39 K CB 35.170 - 39 K N 125.366 - 40 A HN 9.720 - 40 A C 176.600 - 40 A CA 52.830 - 40 A CB 18.220 - 40 A N 131.336 - 41 V HN 9.200 - 41 V C 176.920 - 41 V CA 63.580 - 41 V CB 34.650 - 41 V N 119.836 - 42 S HN 7.730 - 42 S C 172.540 - 42 S CA 57.040 - 42 S CB 64.940 - 42 S N 114.946 - 43 F HN 9.510 - 43 F C 172.300 - 43 F CA 56.590 - 43 F CB 43.620 - 43 F N 117.126 - 44 K HN 9.310 - 44 K C 175.590 - 44 K CA 55.680 - 44 K CB 38.450 - 44 K N 117.446 - 45 S HN 8.890 - 45 S C 173.330 - 45 S CA 56.200 - 45 S CB 66.860 - 45 S N 116.336 - 46 Q HN 8.950 - 46 Q C 173.710 - 46 Q CA 54.780 - 46 Q CB 33.220 - 46 Q N 122.976 - 47 V HN 8.850 - 47 V C 175.910 - 47 V CA 63.670 - 47 V CB 31.920 - 47 V N 130.316 - 48 V HN 8.270 - 48 V C 174.880 - 48 V CA 60.860 - 48 V CB 31.850 - 48 V N 128.556 - 49 A HN 8.040 - 49 A C 177.000 - 49 A CA 52.360 - 49 A CB 16.510 - 50 G HN 7.480 - 50 G C 172.680 - 50 G CA 44.030 - 50 G N 107.626 - 51 T HN 8.500 - 51 T C 172.460 - 51 T CA 62.180 - 51 T CB 71.540 - 51 T N 117.086 - 52 N HN 8.860 - 52 N C 174.020 - 52 N CA 51.490 - 52 N CB 41.610 - 52 N N 123.216 - 53 Y HN 9.540 - 53 Y C 174.430 - 53 Y CA 57.140 - 53 Y CB 41.240 - 53 Y N 121.146 - 54 F HN 9.210 - 54 F C 175.760 - 54 F CA 56.600 - 54 F CB 40.280 - 54 F N 123.406 - 55 I HN 9.110 - 55 I C 174.960 - 55 I CA 59.890 - 55 I CB 43.460 - 55 I N 121.356 - 56 K HN 8.860 - 56 K C 174.340 - 56 K CA 55.640 - 56 K N 130.626 - 57 V HN 9.450 - 57 V C 174.260 - 57 V CA 60.400 - 57 V CB 34.250 - 57 V N 129.956 - 58 H HN 9.290 - 58 H C 174.810 - 58 H CA 54.790 - 58 H CB 34.170 - 58 H N 129.076 - 63 D HN 8.030 - 63 D C 175.820 - 63 D N 124.866 - 64 F HN 8.120 - 64 F C 174.880 - 64 F CA 55.260 - 64 F CB 41.690 - 64 F N 119.676 - 65 V HN 9.140 - 65 V C 174.880 - 65 V CA 58.950 - 65 V CB 35.530 - 65 V N 116.476 - 66 H HN 9.120 - 66 H C 174.250 - 66 H CA 52.350 - 66 H CB 31.410 - 66 H N 123.456 - 67 L HN 9.820 - 67 L C 175.270 - 67 L CA 53.820 - 67 L CB 45.330 - 67 L N 122.346 - 68 R HN 8.480 - 68 R C 174.020 - 68 R CA 53.840 - 68 R CB 31.420 - 68 R N 122.826 - 69 V HN 9.220 - 69 V C 173.560 - 69 V CA 60.320 - 69 V CB 35.170 - 69 V N 128.556 - 70 F HN 9.240 - 70 F C 173.720 - 70 F CA 56.610 - 70 F CB 41.640 - 70 F N 127.536 - 71 Q HN 8.800 - 71 Q C 173.630 - 71 Q CA 53.430 - 71 Q CB 32.810 - 71 Q N 132.726 - 72 S HN 8.390 - 72 S C 174.350 - 72 S CA 58.510 - 72 S CB 64.130 - 72 S N 123.316 - 73 L HN 8.780 - 73 L C 177.630 - 73 L CA 54.260 - 73 L CB 40.690 - 73 L N 123.236 - 75 H HN 7.750 - 75 H C 177.690 - 75 H CA 57.550 - 75 H CB 29.490 - 75 H N 112.886 - 76 E HN 7.170 - 76 E C 176.220 - 76 E CA 57.070 - 76 E CB 30.010 - 76 E N 119.196 - 77 N HN 7.640 - 77 N C 174.030 - 77 N CA 53.780 - 77 N CB 37.500 - 77 N N 115.996 - 81 T HN 8.050 - 81 T C 172.620 - 81 T CA 61.240 - 81 T CB 71.970 - 81 T N 116.896 - 82 L HN 8.950 - 82 L C 174.190 - 82 L CA 53.820 - 82 L CB 42.050 - 82 L N 129.266 - 83 S HN 8.810 - 83 S C 172.530 - 83 S CA 60.300 - 83 S CB 63.550 - 83 S N 127.686 - 84 N HN 8.180 - 84 N C 172.300 - 84 N CA 51.540 - 84 N CB 40.220 - 84 N N 113.696 - 85 Y HN 8.670 - 85 Y C 172.530 - 85 Y CA 57.450 - 85 Y CB 40.330 - 85 Y N 115.986 - 86 Q HN 9.180 - 86 Q C 175.830 - 86 Q CA 53.840 - 86 Q CB 32.770 - 86 Q N 117.786 - 87 T HN 8.490 - 87 T C 173.010 - 87 T CA 59.810 - 87 T CB 70.150 - 87 T N 112.866 - 88 N HN 9.340 - 88 N C 174.970 - 88 N CA 54.200 - 88 N CB 36.920 - 88 N N 114.936 - 89 K HN 7.620 - 89 K C 174.970 - 89 K CA 51.880 - 89 K CB 31.420 - 89 K N 115.056 - 90 A HN 8.820 - 90 A C 179.490 - 90 A CA 49.560 - 90 A CB 22.080 - 90 A N 124.576 - 91 K HN 9.040 - 91 K C 177.380 - 91 K CA 59.830 - 91 K CB 32.780 - 91 K N 125.536 - 92 H HN 7.710 - 92 H C 175.750 - 92 H CA 55.190 - 92 H CB 29.540 - 92 H N 110.886 - 93 D HN 6.650 - 93 D C 177.860 - 93 D CA 55.200 - 93 D CB 40.720 - 93 D N 120.736 - 94 E HN 9.070 - 94 E C 176.600 - 94 E CA 56.150 - 94 E CB 30.450 - 94 E N 127.066 - 95 L HN 8.620 - 95 L C 174.650 - 95 L CA 53.830 - 95 L CB 41.730 - 95 L N 127.456 - 96 T HN 7.610 - 96 T C 176.680 - 96 T CA 59.940 - 96 T CB 70.140 - 96 T N 117.726 - 97 Y HN 7.860 - 97 Y C 174.720 - 97 Y CA 58.400 - 97 Y CB 37.980 - 97 Y N 120.446 - 98 F HN 6.420 - 98 F C 177.390 - 98 F CA 57.970 - 98 F CB 39.290 - 98 F N 129.096 - -S2 -2 0.30007805952 M -3 0.318658957239 S -4 0.367865524011 G -5 0.468934602251 A -6 0.576361090599 P -7 0.67304583341 S -8 0.721234454424 A -10 0.804087865792 Q -11 0.817249951612 P -13 0.84386726289 T -15 0.876844042014 E -16 0.889921275201 T -17 0.890322464404 Q -18 0.900720880728 H -19 0.908762928419 I -20 0.918266300592 A -21 0.914507993935 D -22 0.892090289701 Q -23 0.881036759831 V -24 0.880308115539 R -25 0.88970546286 S -26 0.887675526086 Q -27 0.884367859089 L -29 0.8918874367 E -30 0.882525488762 K -32 0.878808110475 N -33 0.898554173726 K -37 0.895508312836 V -38 0.861377137268 F -39 0.842833006634 K -40 0.834026336323 A -41 0.856103196844 V -42 0.876844316286 S -43 0.899625452552 F -44 0.898396381776 K -45 0.882803224586 S -46 0.854541828014 Q -47 0.820643390747 V -48 0.810046741017 V -49 0.814173625859 A -50 0.834682675351 G -51 0.839943138021 T -52 0.835492610769 N -53 0.83862635597 Y -54 0.847645195109 F -55 0.873785927203 I -56 0.886187808266 K -57 0.89162624188 V -58 0.874843904776 H -63 0.890176852315 D -64 0.891004348389 F -65 0.898577086579 V -66 0.891814663526 H -67 0.89466412132 L -68 0.891186487293 R -69 0.903244367394 V -70 0.889222398161 F -71 0.874154647587 Q -72 0.842299572441 S -73 0.850813636149 L -75 0.871307685468 H -76 0.840078062013 E -77 0.821689940272 N -81 0.857744756397 T -82 0.875431916566 L -83 0.882268464781 S -84 0.886947815045 N -85 0.882046259679 Y -86 0.870163616313 Q -87 0.868632627419 T -88 0.877680720361 N -89 0.89882572619 K -90 0.895833331041 A -91 0.892045027124 K -92 0.87340983298 H -93 0.873580036764 D -94 0.855773012466 E -95 0.849470073421 L -96 0.830997706881 T -97 0.809376765911 Y -98 0.796048868839 F - -pH -6.00 diff --git a/train_model/shifts/15560.tab b/train_model/shifts/15560.tab deleted file mode 100644 index 9461209..0000000 --- a/train_model/shifts/15560.tab +++ /dev/null @@ -1,1007 +0,0 @@ - -DATA SEQUENCE CLAEGTRIFD PVTGTTHRIE DVVGGRKPIH VVAAAKDGTL HARPVVSWFD -DATA SEQUENCE QGTRDVIGLR IAGGAILWAT PDHKVLTEYG WRAAGELRKG DRVAVRDVET -DATA SEQUENCE GELRYSVIRE VLPTRRARTF GLEVEELHTL VAEGVVVHN - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 C HA 4.590 - 1 C C 171.690 - 1 C CA 57.190 - 1 C CB 29.520 - 2 L HN 9.080 - 2 L HA 5.030 - 2 L C 176.700 - 2 L CA 54.030 - 2 L CB 44.360 - 2 L CG 27.350 - 2 L N 123.388 - 3 A HN 8.180 - 3 A HA 4.700 - 3 A C 178.150 - 3 A CA 53.240 - 3 A CB 22.400 - 3 A N 122.108 - 4 E HN 8.770 - 4 E HA 4.070 - 4 E C 175.150 - 4 E CA 57.810 - 4 E CB 31.010 - 4 E CG 36.460 - 4 E N 122.078 - 5 G HN 11.320 - 5 G HA2 4.500 - 5 G HA3 3.670 - 5 G C 174.560 - 5 G CA 44.700 - 5 G N 120.878 - 6 T HN 7.940 - 6 T HA 4.300 - 6 T C 174.400 - 6 T CA 65.810 - 6 T CB 68.910 - 6 T N 117.938 - 7 R HN 9.570 - 7 R HA 4.860 - 7 R C 176.360 - 7 R CA 56.390 - 7 R CB 31.140 - 7 R CG 27.450 - 7 R N 131.038 - 8 I HN 9.600 - 8 I HA 4.520 - 8 I C 174.350 - 8 I CA 59.830 - 8 I CB 41.020 - 8 I N 124.658 - 9 F HN 8.190 - 9 F HA 4.830 - 9 F C 172.880 - 9 F CA 57.500 - 9 F CB 41.000 - 9 F N 130.058 - 10 D HN 8.290 - 10 D HA 5.530 - 10 D CA 49.700 - 10 D CB 43.510 - 10 D N 128.988 - 11 P HA 3.960 - 11 P C 178.270 - 11 P CA 62.560 - 11 P CB 31.390 - 11 P CG 26.490 - 12 V HN 8.960 - 12 V HA 3.650 - 12 V C 177.900 - 12 V CA 65.070 - 12 V CB 30.860 - 12 V N 124.958 - 13 T HN 7.130 - 13 T HA 4.230 - 13 T C 176.720 - 13 T CA 61.450 - 13 T CB 69.980 - 13 T N 107.958 - 14 G HN 8.390 - 14 G HA2 4.060 - 14 G HA3 3.620 - 14 G C 174.490 - 14 G CA 46.190 - 14 G N 113.718 - 15 T HN 7.660 - 15 T HA 4.290 - 15 T C 172.330 - 15 T CA 62.060 - 15 T CB 70.690 - 15 T N 117.918 - 16 T HN 8.520 - 16 T HA 4.920 - 16 T C 173.350 - 16 T CA 62.790 - 16 T CB 69.280 - 16 T N 121.118 - 17 H HN 9.010 - 17 H HA 4.590 - 17 H C 175.520 - 17 H CA 55.070 - 17 H CB 35.800 - 17 H N 127.708 - 18 R HN 9.380 - 18 R HA 4.700 - 18 R C 180.170 - 18 R CA 55.220 - 18 R CB 30.300 - 18 R CG 27.950 - 18 R N 121.738 - 19 I HN 9.020 - 19 I HA 3.700 - 19 I C 174.330 - 19 I CA 66.700 - 19 I CB 38.290 - 19 I N 126.138 - 20 E HN 10.880 - 20 E HA 2.790 - 20 E C 178.680 - 20 E CA 58.190 - 20 E CB 28.340 - 20 E CG 34.000 - 20 E N 124.658 - 21 D HN 7.310 - 21 D HA 4.520 - 21 D C 178.990 - 21 D CA 56.220 - 21 D CB 40.460 - 21 D N 125.288 - 22 V HN 7.440 - 22 V HA 3.300 - 22 V C 177.540 - 22 V CA 66.560 - 22 V CB 31.890 - 22 V N 122.678 - 23 V HN 8.350 - 23 V HA 3.930 - 23 V C 179.080 - 23 V CA 66.980 - 23 V CB 32.130 - 23 V N 117.548 - 24 G HN 8.330 - 24 G HA2 3.990 - 24 G HA3 3.760 - 24 G C 175.050 - 24 G CA 47.090 - 24 G N 108.988 - 25 G HN 7.340 - 25 G HA2 4.240 - 25 G HA3 3.170 - 25 G C 172.430 - 25 G CA 44.280 - 25 G N 104.578 - 26 R HN 7.290 - 26 R HA 1.520 - 26 R C 174.600 - 26 R CA 55.680 - 26 R CB 27.360 - 26 R CG 26.980 - 26 R N 122.948 - 27 K HN 8.040 - 27 K HA 4.150 - 27 K CA 55.300 - 27 K CB 33.340 - 27 K N 116.618 - 28 P HA 5.130 - 28 P C 176.420 - 28 P CA 62.240 - 28 P CB 28.160 - 28 P CG 26.920 - 29 I HN 7.560 - 29 I HA 4.430 - 29 I C 175.220 - 29 I CA 61.380 - 29 I CB 39.000 - 29 I N 117.448 - 30 H HN 8.280 - 30 H HA 5.150 - 30 H C 172.520 - 30 H CA 56.370 - 30 H CB 31.520 - 30 H N 118.788 - 31 V HN 8.630 - 31 V HA 5.210 - 31 V C 176.360 - 31 V CA 58.070 - 31 V CB 34.630 - 31 V N 108.258 - 32 V HN 8.830 - 32 V HA 4.240 - 32 V C 173.140 - 32 V CA 62.960 - 32 V CB 30.760 - 32 V N 120.798 - 33 A HN 9.260 - 33 A HA 4.510 - 33 A C 175.460 - 33 A CA 50.190 - 33 A CB 24.440 - 33 A N 129.828 - 34 A HN 8.150 - 34 A HA 5.210 - 34 A C 177.900 - 34 A CA 50.360 - 34 A CB 21.960 - 34 A N 122.088 - 35 A HN 9.110 - 35 A HA 4.630 - 35 A C 179.120 - 35 A CA 50.560 - 35 A CB 20.620 - 35 A N 126.748 - 36 K HN 8.990 - 36 K HA 4.210 - 36 K C 176.840 - 36 K CA 59.500 - 36 K CB 32.260 - 36 K CG 24.900 - 36 K N 121.978 - 37 D HN 7.770 - 37 D HA 4.530 - 37 D C 177.040 - 37 D CA 53.330 - 37 D CB 40.100 - 37 D N 116.698 - 38 G HN 8.150 - 38 G HA2 4.180 - 38 G HA3 3.390 - 38 G C 173.410 - 38 G CA 45.460 - 38 G N 108.528 - 39 T HN 7.700 - 39 T HA 4.280 - 39 T C 173.530 - 39 T CA 61.560 - 39 T CB 70.590 - 39 T N 111.238 - 40 L HN 8.240 - 40 L HA 5.330 - 40 L C 177.230 - 40 L CA 53.800 - 40 L CB 42.340 - 40 L CG 26.140 - 40 L N 121.678 - 41 H HN 9.260 - 41 H HA 4.640 - 41 H C 173.970 - 41 H CA 55.290 - 41 H CB 35.790 - 41 H N 120.978 - 42 A HN 9.120 - 42 A HA 5.520 - 42 A C 179.680 - 42 A CA 51.460 - 42 A CB 19.390 - 42 A N 126.028 - 43 R HN 9.010 - 43 R HA 5.170 - 43 R CA 51.420 - 43 R CB 35.960 - 43 R CG 28.080 - 43 R N 125.218 - 44 P HA 4.530 - 44 P C 175.320 - 44 P CA 62.310 - 44 P CB 32.330 - 44 P CG 26.510 - 45 V HN 7.780 - 45 V HA 4.200 - 45 V C 176.170 - 45 V CA 62.330 - 45 V CB 32.450 - 45 V N 119.918 - 46 V HN 8.210 - 46 V HA 4.110 - 46 V C 175.440 - 46 V CA 60.180 - 46 V CB 33.760 - 46 V N 115.498 - 47 S HN 6.480 - 47 S HA 3.960 - 47 S C 170.790 - 47 S CA 57.520 - 47 S CB 65.760 - 47 S N 114.208 - 48 W HN 7.640 - 48 W HA 4.500 - 48 W C 173.970 - 48 W CA 58.670 - 48 W CB 32.910 - 48 W N 121.708 - 49 F HN 8.900 - 49 F HA 5.170 - 49 F C 174.440 - 49 F CA 56.180 - 49 F CB 41.650 - 49 F N 121.218 - 50 D HN 9.090 - 50 D HA 4.830 - 50 D C 176.870 - 50 D CA 54.010 - 50 D CB 41.200 - 50 D N 128.298 - 51 Q HN 8.030 - 51 Q HA 4.790 - 51 Q C 176.680 - 51 Q CA 55.340 - 51 Q CB 28.800 - 51 Q CG 32.830 - 51 Q N 124.358 - 52 G HN 8.040 - 52 G HA2 4.150 - 52 G HA3 3.840 - 52 G C 173.990 - 52 G CA 44.720 - 52 G N 109.348 - 53 T HN 8.620 - 53 T HA 4.730 - 53 T C 174.680 - 53 T CA 63.240 - 53 T CB 68.480 - 53 T N 119.918 - 54 R HN 8.880 - 54 R HA 4.650 - 54 R C 174.120 - 54 R CA 54.530 - 54 R CB 36.140 - 54 R CG 29.030 - 54 R N 126.888 - 55 D HN 8.020 - 55 D HA 4.970 - 55 D C 176.600 - 55 D CA 54.770 - 55 D CB 41.190 - 55 D N 120.558 - 56 V HN 9.490 - 56 V HA 4.830 - 56 V C 173.940 - 56 V CA 59.350 - 56 V CB 35.270 - 56 V N 115.398 - 57 I HN 8.950 - 57 I HA 4.720 - 57 I C 174.290 - 57 I CA 59.480 - 57 I CB 41.740 - 57 I N 115.888 - 58 G HN 6.750 - 58 G HA2 4.400 - 58 G HA3 1.260 - 58 G C 171.920 - 58 G CA 43.460 - 58 G N 108.338 - 59 L HN 8.850 - 59 L HA 4.680 - 59 L C 173.880 - 59 L CA 52.770 - 59 L CB 43.110 - 59 L CG 26.900 - 59 L N 125.038 - 60 R HN 8.650 - 60 R HA 4.800 - 60 R C 175.200 - 60 R CA 55.450 - 60 R CB 31.910 - 60 R CG 27.380 - 60 R N 125.128 - 61 I HN 8.930 - 61 I HA 4.480 - 61 I C 176.490 - 61 I CA 59.310 - 61 I CB 38.480 - 61 I N 129.108 - 62 A HN 8.530 - 62 A HA 4.110 - 62 A CA 54.530 - 62 A CB 18.450 - 62 A N 128.868 - 63 G HA2 4.300 - 63 G HA3 3.740 - 63 G C 175.370 - 63 G CA 45.440 - 64 G HN 8.210 - 64 G HA2 4.230 - 64 G HA3 3.800 - 64 G C 173.750 - 64 G CA 45.330 - 64 G N 108.808 - 65 A HN 8.000 - 65 A HA 4.390 - 65 A C 175.600 - 65 A CA 52.440 - 65 A CB 19.990 - 65 A N 126.618 - 66 I HN 8.000 - 66 I HA 4.700 - 66 I C 174.700 - 66 I CA 60.450 - 66 I CB 40.910 - 66 I N 118.968 - 67 L HN 8.240 - 67 L HA 4.720 - 67 L C 174.530 - 67 L CA 53.050 - 67 L CB 44.630 - 67 L CG 27.000 - 67 L N 128.618 - 68 W HN 9.990 - 68 W HA 5.679 - 68 W C 174.500 - 68 W CA 55.330 - 68 W CB 30.480 - 68 W N 130.218 - 69 A HN 8.830 - 69 A HA 5.240 - 69 A C 176.300 - 69 A CA 49.590 - 69 A CB 22.590 - 69 A N 125.188 - 70 T HN 8.740 - 70 T HA 5.150 - 70 T CA 60.950 - 70 T CB 68.120 - 70 T N 112.358 - 71 P HA 4.160 - 71 P C 176.300 - 71 P CA 64.800 - 71 P CB 31.830 - 71 P CG 28.010 - 72 D HN 8.730 - 72 D HA 4.500 - 72 D C 175.890 - 72 D CA 53.410 - 72 D CB 40.590 - 72 D N 113.208 - 73 H HN 8.340 - 73 H HA 3.780 - 73 H C 176.030 - 73 H CA 58.800 - 73 H CB 32.920 - 73 H N 126.048 - 74 K HN 8.410 - 74 K HA 4.640 - 74 K C 175.250 - 74 K CA 57.520 - 74 K CB 33.420 - 74 K CG 25.700 - 74 K N 128.418 - 75 V HN 9.460 - 75 V HA 4.730 - 75 V C 174.260 - 75 V CA 61.300 - 75 V CB 35.810 - 75 V N 126.548 - 76 L HN 8.310 - 76 L HA 3.500 - 76 L C 174.620 - 76 L CA 55.710 - 76 L CB 39.480 - 76 L CG 25.930 - 76 L N 130.698 - 77 T HN 7.400 - 77 T HA 5.290 - 77 T C 176.020 - 77 T CA 59.910 - 77 T CB 73.490 - 77 T N 117.068 - 78 E HN 8.240 - 78 E HA 3.560 - 78 E C 174.860 - 78 E CA 57.890 - 78 E CB 28.860 - 78 E CG 34.780 - 78 E N 120.888 - 79 Y HN 7.750 - 79 Y HA 4.770 - 79 Y C 175.220 - 79 Y CA 56.210 - 79 Y CB 38.380 - 79 Y N 118.138 - 80 G HN 7.360 - 80 G HA2 4.650 - 80 G HA3 3.550 - 80 G C 175.860 - 80 G CA 43.280 - 80 G N 107.778 - 81 W HN 9.070 - 81 W HA 4.890 - 81 W C 177.280 - 81 W CA 58.290 - 81 W CB 29.720 - 81 W N 126.568 - 82 R HN 9.450 - 82 R HA 4.780 - 82 R C 174.420 - 82 R CA 54.320 - 82 R CB 35.140 - 82 R CG 26.710 - 82 R N 125.498 - 83 A HN 8.810 - 83 A HA 4.310 - 83 A C 179.020 - 83 A CA 52.390 - 83 A CB 18.470 - 83 A N 126.788 - 84 A HN 9.350 - 84 A HA 3.930 - 84 A C 179.880 - 84 A CA 55.630 - 84 A CB 17.790 - 84 A N 126.668 - 85 G HN 9.730 - 85 G HA2 3.950 - 85 G HA3 3.950 - 85 G C 174.320 - 85 G CA 46.010 - 85 G N 103.098 - 86 E HN 8.160 - 86 E HA 4.420 - 86 E C 176.840 - 86 E CA 55.890 - 86 E CB 30.600 - 86 E CG 36.740 - 86 E N 118.468 - 87 L HN 7.210 - 87 L HA 4.410 - 87 L C 176.320 - 87 L CA 54.860 - 87 L CB 42.020 - 87 L CG 26.490 - 87 L N 120.618 - 88 R HN 9.130 - 88 R HA 4.620 - 88 R C 175.190 - 88 R CA 53.180 - 88 R CB 34.150 - 88 R CG 26.370 - 88 R N 121.738 - 89 K HN 8.430 - 89 K HA 3.670 - 89 K C 177.410 - 89 K CA 58.360 - 89 K CB 32.320 - 89 K CG 29.720 - 89 K N 120.698 - 90 G HN 8.910 - 90 G HA2 4.560 - 90 G HA3 3.430 - 90 G C 174.710 - 90 G CA 45.080 - 90 G N 115.968 - 91 D HN 8.200 - 91 D HA 4.710 - 91 D C 175.460 - 91 D CA 55.740 - 91 D CB 42.020 - 91 D N 122.558 - 92 R HN 8.780 - 92 R HA 5.240 - 92 R C 176.920 - 92 R CA 55.570 - 92 R CB 32.230 - 92 R CG 28.180 - 92 R N 118.698 - 93 V HN 8.860 - 93 V HA 4.820 - 93 V C 173.810 - 93 V CA 58.770 - 93 V CB 34.100 - 93 V N 115.958 - 94 A HN 8.590 - 94 A HA 4.260 - 94 A C 175.540 - 94 A CA 51.430 - 94 A CB 19.230 - 94 A N 127.128 - 95 V HN 8.880 - 95 V HA 5.310 - 95 V C 174.810 - 95 V CA 57.540 - 95 V CB 35.600 - 95 V N 116.058 - 96 R HN 8.080 - 96 R HA 4.230 - 96 R C 175.690 - 96 R CA 54.240 - 96 R CB 32.140 - 96 R CG 27.940 - 96 R N 120.258 - 97 D HN 8.900 - 97 D HA 4.420 - 97 D C 177.070 - 97 D CA 54.480 - 97 D CB 43.210 - 97 D N 132.058 - 98 V HN 8.430 - 98 V HA 3.490 - 98 V C 177.240 - 98 V CA 65.200 - 98 V CB 31.650 - 98 V N 126.998 - 99 E HN 8.190 - 99 E HA 4.120 - 99 E C 178.400 - 99 E CA 58.700 - 99 E CB 29.950 - 99 E CG 36.460 - 99 E N 119.758 - 100 T HN 8.030 - 100 T HA 4.320 - 100 T C 176.820 - 100 T CA 62.160 - 100 T CB 71.360 - 100 T N 107.178 - 101 G HN 8.190 - 101 G HA2 4.050 - 101 G HA3 3.470 - 101 G C 173.370 - 101 G CA 45.450 - 101 G N 112.078 - 102 E HN 7.530 - 102 E HA 4.300 - 102 E C 174.760 - 102 E CA 55.320 - 102 E CB 32.470 - 102 E CG 36.160 - 102 E N 119.318 - 103 L HN 8.380 - 103 L HA 4.710 - 103 L C 177.190 - 103 L CA 56.300 - 103 L CB 42.890 - 103 L CG 27.530 - 103 L N 122.638 - 104 R HN 9.080 - 104 R HA 4.390 - 104 R C 172.840 - 104 R CA 53.950 - 104 R CB 33.340 - 104 R CG 27.100 - 104 R N 127.988 - 105 Y HN 8.330 - 105 Y HA 5.490 - 105 Y C 176.610 - 105 Y CA 57.370 - 105 Y CB 40.720 - 105 Y N 117.068 - 106 S HN 9.280 - 106 S HA 4.880 - 106 S C 173.190 - 106 S CA 56.660 - 106 S CB 66.870 - 106 S N 119.118 - 107 V HN 8.310 - 107 V HA 4.400 - 107 V C 175.270 - 107 V CA 61.890 - 107 V CB 33.810 - 107 V N 123.118 - 108 I HN 8.720 - 108 I HA 4.090 - 108 I C 176.980 - 108 I CA 61.810 - 108 I CB 37.870 - 108 I N 124.358 - 109 R HN 9.450 - 109 R HA 4.230 - 109 R C 175.710 - 109 R CA 56.200 - 109 R CB 31.490 - 109 R CG 26.290 - 109 R N 131.148 - 110 E HN 7.610 - 110 E HA 4.280 - 110 E C 172.380 - 110 E CA 56.050 - 110 E CB 33.740 - 110 E CG 35.740 - 110 E N 117.618 - 111 V HN 8.740 - 111 V HA 4.710 - 111 V C 176.160 - 111 V CA 61.430 - 111 V CB 32.470 - 111 V N 126.578 - 112 L HN 9.850 - 112 L HA 4.700 - 112 L CA 53.280 - 112 L CB 41.660 - 112 L CG 29.170 - 112 L N 133.548 - 113 P HA 4.520 - 113 P C 175.180 - 113 P CA 62.710 - 113 P CB 33.100 - 113 P CG 27.200 - 114 T HN 7.730 - 114 T HA 4.970 - 114 T C 174.530 - 114 T CA 62.510 - 114 T CB 69.810 - 114 T N 113.518 - 115 R HN 9.150 - 115 R HA 4.700 - 115 R C 173.220 - 115 R CA 54.190 - 115 R CB 32.340 - 115 R N 124.088 - 116 R HN 8.390 - 116 R HA 4.850 - 116 R C 176.360 - 116 R CA 55.110 - 116 R CB 30.840 - 116 R CG 26.900 - 116 R N 120.058 - 117 A HN 8.750 - 117 A HA 4.580 - 117 A C 175.880 - 117 A CA 50.940 - 117 A CB 23.630 - 117 A N 125.828 - 118 R HN 8.740 - 118 R HA 3.940 - 118 R C 176.500 - 118 R CA 58.220 - 118 R CB 30.680 - 118 R CG 27.550 - 118 R N 121.728 - 119 T HN 7.760 - 119 T HA 5.320 - 119 T C 173.990 - 119 T CA 60.670 - 119 T CB 73.250 - 119 T N 112.348 - 120 F HN 9.000 - 120 F HA 5.290 - 120 F C 174.560 - 120 F CA 58.390 - 120 F CB 46.720 - 120 F N 115.318 - 121 G HN 9.500 - 121 G HA2 4.860 - 121 G HA3 4.280 - 121 G C 170.620 - 121 G CA 45.270 - 121 G N 108.438 - 122 L HN 8.460 - 122 L HA 4.820 - 122 L C 175.510 - 122 L CA 52.970 - 122 L CB 46.510 - 122 L CG 26.930 - 122 L N 119.688 - 123 E HN 7.130 - 123 E HA 4.490 - 123 E C 174.560 - 123 E CA 55.230 - 123 E CB 33.020 - 123 E CG 36.390 - 123 E N 119.438 - 124 V HN 8.810 - 124 V HA 4.040 - 124 V C 175.250 - 124 V CA 61.590 - 124 V CB 34.040 - 124 V N 130.078 - 125 E HN 8.080 - 125 E HA 3.680 - 125 E C 177.430 - 125 E CA 58.550 - 125 E CB 30.780 - 125 E CG 36.460 - 125 E N 129.388 - 126 E HN 8.500 - 126 E HA 3.550 - 126 E C 177.400 - 126 E CA 61.930 - 126 E CB 30.680 - 126 E CG 35.420 - 126 E N 121.848 - 127 L HN 9.450 - 127 L HA 4.230 - 127 L CA 55.560 - 127 L CB 42.620 - 127 L CG 27.740 - 127 L N 121.798 - 128 H HA 4.620 - 128 H C 172.210 - 128 H CA 55.060 - 128 H CB 26.480 - 129 T HN 6.950 - 129 T HA 4.910 - 129 T C 170.420 - 129 T CA 58.750 - 129 T CB 73.550 - 129 T N 106.568 - 130 L HN 9.120 - 130 L HA 5.540 - 130 L C 174.730 - 130 L CA 55.300 - 130 L CB 44.740 - 130 L CG 26.390 - 130 L N 112.528 - 131 V HN 7.510 - 131 V HA 4.810 - 131 V C 176.030 - 131 V CA 61.700 - 131 V CB 31.370 - 131 V N 120.488 - 132 A HN 9.730 - 132 A HA 4.940 - 132 A C 175.460 - 132 A CA 50.480 - 132 A CB 21.920 - 132 A N 135.558 - 133 E HN 9.120 - 133 E HA 3.830 - 133 E C 175.390 - 133 E CA 57.580 - 133 E CB 26.950 - 133 E CG 36.400 - 133 E N 119.618 - 134 G HN 7.290 - 134 G HA2 4.210 - 134 G HA3 3.340 - 134 G C 172.100 - 134 G CA 45.880 - 134 G N 100.908 - 135 V HN 8.110 - 135 V HA 4.550 - 135 V C 175.450 - 135 V CA 61.000 - 135 V CB 33.570 - 135 V N 123.278 - 136 V HN 8.320 - 136 V HA 4.250 - 136 V C 174.270 - 136 V CA 64.090 - 136 V CB 30.520 - 136 V N 127.298 - 137 V HN 9.400 - 137 V HA 5.750 - 137 V C 175.270 - 137 V CA 58.570 - 137 V CB 37.130 - 137 V N 119.558 - 138 H HN 8.570 - 138 H HA 4.440 - 138 H C 175.270 - 138 H CA 56.910 - 138 H CB 31.040 - 138 H N 121.618 - 139 N HN 7.930 - 139 N HA 4.180 - 139 N CA 56.520 - 139 N CB 39.410 - 139 N N 127.648 - -S2 -1 0.803519319112 C -2 0.807138220519 L -3 0.822193777341 A -4 0.839033240772 E -5 0.855950395239 G -6 0.86217760676 T -7 0.855231509686 R -8 0.858362595773 I -9 0.860514729921 F -10 0.874165608307 D -11 0.868466133072 P -12 0.850422818514 V -13 0.815342827418 T -14 0.793946271954 G -15 0.800161958255 T -16 0.825993107824 T -17 0.859998720844 H -18 0.891799234251 R -19 0.918384526401 I -20 0.933574187868 E -21 0.929939635422 D -22 0.908726991458 V -23 0.883553485324 V -24 0.872241017197 G -25 0.880096449929 G -26 0.897835295208 R -27 0.87107837829 K -28 0.848767886548 P -29 0.839756648323 I -30 0.866966752986 H -31 0.889577522617 V -32 0.883178630886 V -33 0.878023606458 A -34 0.862340255192 A -35 0.844923215571 A -36 0.80883058274 K -37 0.767420742664 D -38 0.751279907797 G -39 0.745601673985 T -40 0.785641709587 L -41 0.824744538512 H -42 0.875612509264 A -43 0.862324119473 R -44 0.797357584998 P -45 0.772098665584 V -46 0.782577431051 V -47 0.841762182091 S -48 0.860848117039 W -49 0.860728622806 F -50 0.827097038819 D -51 0.788171206876 Q -52 0.773510791798 G -53 0.796126351585 T -54 0.847442893887 R -55 0.883645242531 D -56 0.91438954121 V -57 0.927301408223 I -58 0.931492702526 G -59 0.906639587504 L -60 0.863309247754 R -61 0.806563326422 I -62 0.71374398822 A -63 0.658437270726 G -64 0.652786363705 G -65 0.723223837909 A -66 0.815279442107 I -67 0.882118191396 L -68 0.910415970874 W -69 0.903284766962 A -70 0.867024625068 T -71 0.849992985716 P -72 0.846441272896 D -73 0.874641367788 H -74 0.880548533613 K -75 0.894429910945 V -76 0.89466528032 L -77 0.895368683165 T -78 0.881117549236 E -79 0.867129612936 Y -80 0.86460127896 G -81 0.852824734412 W -82 0.853079743385 R -83 0.821558550225 A -84 0.787580622595 A -85 0.70764908772 G -86 0.69999274875 E -87 0.724941295582 L -88 0.806043994081 R -89 0.832849072043 K -90 0.838905612744 G -91 0.849724653033 D -92 0.864490167599 R -93 0.888450618562 V -94 0.887726088746 A -95 0.899288266606 V -96 0.885443896627 R -97 0.888784218282 D -98 0.869293774294 V -99 0.840269821063 E -100 0.780999014285 T -101 0.727911926281 G -102 0.732724382831 E -103 0.774167581605 L -104 0.843879768099 R -105 0.856877111158 Y -106 0.825888752629 S -107 0.752638926835 V -108 0.716545020666 I -109 0.727950401952 R -110 0.784513326842 E -111 0.82381956835 V -112 0.826196867309 L -113 0.82764346978 P -114 0.82706044189 T -115 0.839275016155 R -116 0.824019679774 R -117 0.825720524613 A -118 0.829413833493 R -119 0.860346594993 T -120 0.881831894539 F -121 0.889173471375 G -122 0.873148178726 L -123 0.856226962498 E -124 0.860490509392 V -125 0.874285683519 E -126 0.880147165953 E -127 0.874648453188 L -128 0.885587562734 H -129 0.903559248562 T -130 0.913510057604 L -131 0.898052573429 V -132 0.888728839858 A -133 0.869672947148 E -134 0.860011007968 G -135 0.82983607679 V -136 0.814103479361 V -137 0.795506743742 V -138 0.805157482737 H -139 0.807082366153 N - -pH -7.00 diff --git a/train_model/shifts/15578.tab b/train_model/shifts/15578.tab deleted file mode 100644 index 127af62..0000000 --- a/train_model/shifts/15578.tab +++ /dev/null @@ -1,2424 +0,0 @@ -REMARK 6 R HN 7.458 10.023 5.779 -REMARK 6 R HA 4.570 10.023 5.779 -REMARK 6 R C 179.599 10.023 5.779 -REMARK 6 R CA 54.079 10.023 5.779 -REMARK 6 R CB 30.155 10.023 5.779 -REMARK 6 R N 115.526 10.023 5.779 -REMARK 11 T HN 9.097 15.000 5.779 -REMARK 11 T HA 5.387 15.000 5.779 -REMARK 11 T C 174.260 15.000 5.779 -REMARK 11 T CA 58.310 15.000 5.779 -REMARK 11 T CB 72.405 15.000 5.779 -REMARK 11 T N 117.229 15.000 5.779 -REMARK 21 M HN 6.811 10.533 5.779 -REMARK 21 M HA 4.624 10.533 5.779 -REMARK 21 M C 174.539 10.533 5.779 -REMARK 21 M CA 52.992 10.533 5.779 -REMARK 21 M CB 38.863 10.533 5.779 -REMARK 21 M CG 29.118 10.533 5.779 -REMARK 21 M N 113.047 10.533 5.779 -REMARK 38 S HN 8.963 15.000 5.779 -REMARK 38 S HA 4.346 15.000 5.779 -REMARK 38 S C 175.507 15.000 5.779 -REMARK 38 S CA 61.130 15.000 5.779 -REMARK 38 S CB 63.343 15.000 5.779 -REMARK 38 S N 117.922 15.000 5.779 -REMARK 41 T HN 7.459 15.000 5.779 -REMARK 41 T HA 5.315 15.000 5.779 -REMARK 41 T C 172.249 15.000 5.779 -REMARK 41 T CA 59.555 15.000 5.779 -REMARK 41 T CB 71.894 15.000 5.779 -REMARK 41 T N 109.982 15.000 5.779 -REMARK 42 P C 175.205 10.070 5.779 -REMARK 42 P CA 63.062 10.070 5.779 -REMARK 42 P CB 31.967 10.070 5.779 -REMARK 42 P CG 24.247 10.070 5.779 -REMARK 42 P N 128.123 10.070 5.779 -REMARK 43 L HN 7.204 10.400 5.779 -REMARK 43 L HA 4.481 10.400 5.779 -REMARK 43 L C 175.911 10.400 5.779 -REMARK 43 L CA 59.036 10.400 5.779 -REMARK 43 L CG 26.192 10.400 5.779 -REMARK 43 L N 111.126 10.400 5.779 -REMARK 48 I HN 8.683 9.770 5.779 -REMARK 48 I HA 4.651 9.770 5.779 -REMARK 48 I C 174.647 9.770 5.779 -REMARK 48 I CA 58.632 9.770 5.779 -REMARK 48 I CB 40.138 9.770 5.779 -REMARK 48 I N 123.812 9.770 5.779 -REMARK 52 M HN 8.181 9.757 5.779 -REMARK 52 M HA 4.507 9.757 5.779 -REMARK 52 M C 174.662 9.757 5.779 -REMARK 52 M CA 54.759 9.757 5.779 -REMARK 52 M CB 31.529 9.757 5.779 -REMARK 52 M CG 32.012 9.757 5.779 -REMARK 52 M N 119.106 9.757 5.779 -REMARK 53 A HN 7.904 9.960 5.779 -REMARK 53 A HA 4.569 9.960 5.779 -REMARK 53 A C 176.104 9.960 5.779 -REMARK 53 A CA 49.323 9.960 5.779 -REMARK 53 A CB 21.916 9.960 5.779 -REMARK 53 A N 126.941 9.960 5.779 -REMARK 66 D HN 7.949 15.000 5.779 -REMARK 66 D HA 5.093 15.000 5.779 -REMARK 66 D C 173.446 15.000 5.779 -REMARK 66 D CA 61.677 15.000 5.779 -REMARK 66 D N 126.858 15.000 5.779 -REMARK 68 H HN 7.446 15.000 5.779 -REMARK 68 H HA 4.671 15.000 5.779 -REMARK 68 H C 172.398 15.000 5.779 -REMARK 68 H CA 53.556 15.000 5.779 -REMARK 68 H CB 30.081 15.000 5.779 -REMARK 68 H N 119.701 15.000 5.779 -REMARK 87 I HN 8.938 9.853 5.779 -REMARK 87 I HA 4.277 9.853 5.779 -REMARK 87 I C 174.074 9.853 5.779 -REMARK 87 I CA 61.550 9.853 5.779 -REMARK 87 I CB 37.797 9.853 5.779 -REMARK 87 I N 134.118 9.853 5.779 -REMARK 109 F HN 9.128 15.000 5.779 -REMARK 109 F HA 3.942 15.000 5.779 -REMARK 109 F C 175.208 15.000 5.779 -REMARK 109 F CA 61.326 15.000 5.779 -REMARK 109 F CB 37.346 15.000 5.779 -REMARK 109 F N 119.852 15.000 5.779 -REMARK 118 H HN 7.123 9.683 5.779 -REMARK 118 H HA 4.824 9.683 5.779 -REMARK 118 H C 180.559 9.683 5.779 -REMARK 118 H CA 57.424 9.683 5.779 -REMARK 118 H CB 27.739 9.683 5.779 -REMARK 118 H N 119.129 9.683 5.779 -REMARK 123 G HN 8.271 14.073 5.779 -REMARK 123 G HA2 4.316 14.073 5.779 -REMARK 123 G HA3 3.511 14.073 5.779 -REMARK 123 G C 173.366 14.073 5.779 -REMARK 123 G CA 42.563 14.073 5.779 -REMARK 123 G N 109.690 14.073 5.779 -REMARK 124 H HN 8.353 16.433 5.779 -REMARK 124 H HA 5.100 16.433 5.779 -REMARK 124 H C 175.078 16.433 5.779 -REMARK 124 H CA 54.894 16.433 5.779 -REMARK 124 H CB 29.220 16.433 5.779 -REMARK 124 H N 115.595 16.433 5.779 -REMARK 125 S HN 6.729 17.810 5.779 -REMARK 125 S HA 4.856 17.810 5.779 -REMARK 125 S C 175.121 17.810 5.779 -REMARK 125 S CA 54.891 17.810 5.779 -REMARK 125 S CB 65.059 17.810 5.779 -REMARK 125 S N 113.754 17.810 5.779 -REMARK 126 S HN 8.764 17.347 5.779 -REMARK 126 S HA 4.804 17.347 5.779 -REMARK 126 S C 173.099 17.347 5.779 -REMARK 126 S CA 58.259 17.347 5.779 -REMARK 126 S CB 63.765 17.347 5.779 -REMARK 126 S N 120.056 17.347 5.779 -REMARK 127 D HN 8.848 16.850 5.779 -REMARK 127 D HA 4.767 16.850 5.779 -REMARK 127 D C 173.501 16.850 5.779 -REMARK 127 D CA 50.593 16.850 5.779 -REMARK 127 D CB 41.613 16.850 5.779 -REMARK 127 D N 126.571 16.850 5.779 -REMARK 128 P HA 2.611 14.023 5.779 -REMARK 128 P C 177.503 14.023 5.779 -REMARK 128 P CA 62.603 14.023 5.779 -REMARK 128 P CB 31.550 14.023 5.779 -REMARK 128 P CG 24.210 14.023 5.779 -REMARK 128 P N 136.982 14.023 5.779 -REMARK 129 K HN 8.151 10.407 5.779 -REMARK 129 K HA 4.149 10.407 5.779 -REMARK 129 K C 176.484 10.407 5.779 -REMARK 129 K CA 55.910 10.407 5.779 -REMARK 129 K CB 31.663 10.407 5.779 -REMARK 129 K CG 21.943 10.407 5.779 -REMARK 129 K N 116.552 10.407 5.779 -REMARK 130 A HN 8.124 13.973 5.779 -REMARK 130 A HA 4.606 13.973 5.779 -REMARK 130 A C 179.327 13.973 5.779 -REMARK 130 A CA 51.447 13.973 5.779 -REMARK 130 A CB 19.469 13.973 5.779 -REMARK 130 A N 123.681 13.973 5.779 -REMARK 131 V HN 11.387 17.410 5.779 -REMARK 131 V HA 4.438 17.410 5.779 -REMARK 131 V C 178.705 17.410 5.779 -REMARK 131 V CA 64.442 17.410 5.779 -REMARK 131 V CB 30.735 17.410 5.779 -REMARK 131 V N 130.727 17.410 5.779 -REMARK 132 M HN 7.541 18.493 5.779 -REMARK 132 M HA 4.644 18.493 5.779 -REMARK 132 M C 176.850 18.493 5.779 -REMARK 132 M CA 53.165 18.493 5.779 -REMARK 132 M CB 26.857 18.493 5.779 -REMARK 132 M N 115.300 18.493 5.779 -REMARK 133 F HN 7.992 17.767 5.779 -REMARK 133 F HA 5.001 17.767 5.779 -REMARK 133 F C 177.023 17.767 5.779 -REMARK 133 F CA 56.296 17.767 5.779 -REMARK 133 F CB 40.089 17.767 5.779 -REMARK 133 F N 128.151 17.767 5.779 -REMARK 134 P HA 3.892 18.280 5.779 -REMARK 134 P C 173.875 18.280 5.779 -REMARK 134 P CA 63.439 18.280 5.779 -REMARK 134 P CB 27.139 18.280 5.779 -REMARK 134 P N 139.453 18.280 5.779 -REMARK 135 T HN 7.884 17.957 5.779 -REMARK 135 T HA 4.685 17.957 5.779 -REMARK 135 T C 172.917 17.957 5.779 -REMARK 135 T CA 61.612 17.957 5.779 -REMARK 135 T CB 71.523 17.957 5.779 -REMARK 135 T N 116.478 17.957 5.779 -REMARK 136 Y HN 8.973 17.333 5.779 -REMARK 136 Y HA 4.714 17.333 5.779 -REMARK 136 Y C 173.780 17.333 5.779 -REMARK 136 Y CA 58.516 17.333 5.779 -REMARK 136 Y CB 38.558 17.333 5.779 -REMARK 136 Y N 127.452 17.333 5.779 -REMARK 137 K HN 7.841 17.317 5.779 -REMARK 137 K HA 4.047 17.317 5.779 -REMARK 137 K C 173.220 17.317 5.779 -REMARK 137 K CA 55.067 17.317 5.779 -REMARK 137 K CB 34.147 17.317 5.779 -REMARK 137 K CG 21.203 17.317 5.779 -REMARK 137 K N 129.709 17.317 5.779 -REMARK 138 Y HN 8.500 17.417 5.779 -REMARK 138 Y HA 3.794 17.417 5.779 -REMARK 138 Y C 174.636 17.417 5.779 -REMARK 138 Y CA 60.796 17.417 5.779 -REMARK 138 Y CB 38.006 17.417 5.779 -REMARK 138 Y N 123.949 17.417 5.779 -REMARK 139 V HN 5.727 14.587 5.779 -REMARK 139 V HA 3.936 14.587 5.779 -REMARK 139 V C 171.778 14.587 5.779 -REMARK 139 V CA 58.998 14.587 5.779 -REMARK 139 V CB 34.766 14.587 5.779 -REMARK 139 V N 124.190 14.587 5.779 -REMARK 140 D HN 7.794 12.057 5.779 -REMARK 140 D HA 4.286 12.057 5.779 -REMARK 140 D C 178.656 12.057 5.779 -REMARK 140 D CA 54.621 12.057 5.779 -REMARK 140 D CB 41.670 12.057 5.779 -REMARK 140 D N 119.172 12.057 5.779 -REMARK 141 I HN 7.777 9.907 5.779 -REMARK 141 I HA 3.850 9.907 5.779 -REMARK 141 I C 176.810 9.907 5.779 -REMARK 141 I CA 64.315 9.907 5.779 -REMARK 141 I CB 37.277 9.907 5.779 -REMARK 141 I N 124.692 9.907 5.779 -REMARK 148 A HN 8.770 10.947 5.779 -REMARK 148 A HA 4.104 10.947 5.779 -REMARK 148 A C 179.842 10.947 5.779 -REMARK 148 A CA 55.237 10.947 5.779 -REMARK 148 A CB 17.447 10.947 5.779 -REMARK 148 A N 123.484 10.947 5.779 -REMARK 149 D HN 8.180 12.667 5.779 -REMARK 149 D HA 4.369 12.667 5.779 -REMARK 149 D C 178.369 12.667 5.779 -REMARK 149 D CA 57.959 12.667 5.779 -REMARK 149 D CB 43.451 12.667 5.779 -REMARK 149 D N 117.544 12.667 5.779 -REMARK 150 D HN 7.384 16.630 5.779 -REMARK 150 D HA 4.844 16.630 5.779 -REMARK 150 D C 177.501 16.630 5.779 -REMARK 150 D CA 57.400 16.630 5.779 -REMARK 150 D CB 43.991 16.630 5.779 -REMARK 150 D N 118.753 16.630 5.779 -REMARK 151 I HN 7.888 15.990 5.779 -REMARK 151 I HA 3.686 15.990 5.779 -REMARK 151 I C 177.295 15.990 5.779 -REMARK 151 I CA 65.529 15.990 5.779 -REMARK 151 I CB 38.015 15.990 5.779 -REMARK 151 I N 118.900 15.990 5.779 -REMARK 152 R HN 8.484 14.283 5.779 -REMARK 152 R HA 4.138 14.283 5.779 -REMARK 152 R C 180.331 14.283 5.779 -REMARK 152 R CA 58.944 14.283 5.779 -REMARK 152 R CB 29.686 14.283 5.779 -REMARK 152 R CG 24.380 14.283 5.779 -REMARK 152 R N 119.130 14.283 5.779 -REMARK 153 G HN 8.269 16.517 5.779 -REMARK 153 G HA2 3.868 16.517 5.779 -REMARK 153 G HA3 3.705 16.517 5.779 -REMARK 153 G C 176.740 16.517 5.779 -REMARK 153 G CA 47.087 16.517 5.779 -REMARK 153 G N 106.900 16.517 5.779 -REMARK 154 I HN 8.587 13.417 5.779 -REMARK 154 I HA 4.562 13.417 5.779 -REMARK 154 I C 177.829 13.417 5.779 -REMARK 154 I CA 60.669 13.417 5.779 -REMARK 154 I CB 38.224 13.417 5.779 -REMARK 154 I N 123.062 13.417 5.779 -REMARK 155 Q HN 8.652 11.253 5.779 -REMARK 155 Q HA 4.336 11.253 5.779 -REMARK 155 Q C 179.782 11.253 5.779 -REMARK 155 Q CA 58.312 11.253 5.779 -REMARK 155 Q CB 26.342 11.253 5.779 -REMARK 155 Q CG 32.087 11.253 5.779 -REMARK 155 Q N 123.400 11.253 5.779 -REMARK 157 L HN 6.749 10.180 5.779 -REMARK 157 L HA 4.183 10.180 5.779 -REMARK 157 L C 177.858 10.180 5.779 -REMARK 157 L CA 56.281 10.180 5.779 -REMARK 157 L CB 42.942 10.180 5.779 -REMARK 157 L CG 24.413 10.180 5.779 -REMARK 157 L N 118.102 10.180 5.779 -REMARK 160 D HN 7.879 9.527 5.779 -REMARK 160 D HA 4.702 9.527 5.779 -REMARK 160 D CA 50.886 9.527 5.779 -REMARK 160 D CB 38.954 9.527 5.779 -REMARK 160 D N 116.396 9.527 5.779 -REMARK 168 P CA 62.623 25.923 5.779 -REMARK 168 P CB 31.646 25.923 5.779 -REMARK 168 P CG 24.288 25.923 5.779 -REMARK 169 N HN 8.381 27.033 5.779 -REMARK 169 N HA 4.922 27.033 5.779 -REMARK 169 N CA 50.893 27.033 5.779 -REMARK 169 N CB 38.309 27.033 5.779 -REMARK 169 N N 119.792 27.033 5.779 -REMARK 175 P HA 4.349 13.770 5.779 -REMARK 175 P C 175.336 13.770 5.779 -REMARK 175 P CA 62.369 13.770 5.779 -REMARK 175 P CB 31.628 13.770 5.779 -REMARK 175 P CG 23.746 13.770 5.779 -REMARK 176 A HN 8.294 11.473 5.779 -REMARK 176 A HA 4.289 11.473 5.779 -REMARK 176 A C 177.396 11.473 5.779 -REMARK 176 A CA 51.648 11.473 5.779 -REMARK 176 A CB 18.611 11.473 5.779 -REMARK 176 A N 124.286 11.473 5.779 -REMARK 181 N HN 8.584 9.443 5.779 -REMARK 181 N HA 4.888 9.443 5.779 -REMARK 181 N C 174.439 9.443 5.779 -REMARK 181 N CA 51.942 9.443 5.779 -REMARK 181 N CB 38.867 9.443 5.779 -REMARK 181 N N 116.001 9.443 5.779 -REMARK 191 G HN 9.994 15.000 5.779 -REMARK 191 G HA2 3.820 15.000 5.779 -REMARK 191 G HA3 3.789 15.000 5.779 -REMARK 191 G C 175.466 15.000 5.779 -REMARK 191 G CA 47.416 15.000 5.779 -REMARK 191 G N 120.094 15.000 5.779 -REMARK 211 K HN 7.605 15.000 5.779 -REMARK 211 K HA 4.461 15.000 5.779 -REMARK 211 K C 176.164 15.000 5.779 -REMARK 211 K CA 56.316 15.000 5.779 -REMARK 211 K CB 33.186 15.000 5.779 -REMARK 211 K CG 21.868 15.000 5.779 -REMARK 211 K N 118.653 15.000 5.779 -REMARK 223 T HN 8.308 9.843 5.779 -REMARK 223 T HA 4.375 9.843 5.779 -REMARK 223 T C 174.294 9.843 5.779 -REMARK 223 T CA 61.529 9.843 5.779 -REMARK 223 T CB 68.652 9.843 5.779 -REMARK 223 T N 107.640 9.843 5.779 -REMARK 233 E HN 8.990 15.000 5.779 -REMARK 233 E HA 5.514 15.000 5.779 -REMARK 233 E C 174.380 15.000 5.779 -REMARK 233 E CA 53.358 15.000 5.779 -REMARK 233 E CB 32.511 15.000 5.779 -REMARK 233 E CG 32.377 15.000 5.779 -REMARK 233 E N 118.285 15.000 5.779 -REMARK 258 P HA 4.416 12.613 5.779 -REMARK 258 P C 176.467 12.613 5.779 -REMARK 258 P CA 63.053 12.613 5.779 -REMARK 258 P CB 31.957 12.613 5.779 -REMARK 258 P CG 24.158 12.613 5.779 -REMARK 258 P N 133.356 12.613 5.779 -REMARK 259 N HN 8.744 12.530 5.779 -REMARK 259 N HA 4.275 12.530 5.779 -REMARK 259 N C 172.325 12.530 5.779 -REMARK 259 N CA 54.191 12.530 5.779 -REMARK 259 N CB 36.051 12.530 5.779 -REMARK 259 N N 112.463 12.530 5.779 -REMARK 265 H HN 8.241 15.000 5.779 -REMARK 265 H HA 4.194 15.000 5.779 -REMARK 265 H C 177.242 15.000 5.779 -REMARK 265 H CA 61.083 15.000 5.779 -REMARK 265 H CB 28.397 15.000 5.779 -REMARK 265 H N 121.082 15.000 5.779 -REMARK 266 S HN 7.928 15.000 5.779 -REMARK 266 S HA 4.234 15.000 5.779 -REMARK 266 S C 175.394 15.000 5.779 -REMARK 266 S CA 61.114 15.000 5.779 -REMARK 266 S CB 62.897 15.000 5.779 -REMARK 266 S N 118.037 15.000 5.779 -REMARK 267 F HN 7.495 12.037 5.779 -REMARK 267 F HA 3.813 12.037 5.779 -REMARK 267 F C 175.063 12.037 5.779 -REMARK 267 F CA 60.324 12.037 5.779 -REMARK 267 F CB 39.232 12.037 5.779 -REMARK 267 F N 117.625 12.037 5.779 -REMARK 268 G HN 7.470 10.947 5.779 -REMARK 268 G HA2 4.158 10.947 5.779 -REMARK 268 G HA3 3.484 10.947 5.779 -REMARK 268 G C 174.760 10.947 5.779 -REMARK 268 G CA 43.824 10.947 5.779 -REMARK 268 G N 100.114 10.947 5.779 -REMARK 269 F HN 5.839 9.290 5.779 -REMARK 269 F HA 3.671 9.290 5.779 -REMARK 269 F C 176.106 9.290 5.779 -REMARK 269 F CA 56.694 9.290 5.779 -REMARK 269 F CB 38.356 9.290 5.779 -REMARK 269 F N 115.334 9.290 5.779 -REMARK 272 F HN 6.783 15.253 5.779 -REMARK 272 F HA 4.580 15.253 5.779 -REMARK 272 F C 175.382 15.253 5.779 -REMARK 272 F CA 56.967 15.253 5.779 -REMARK 272 F CB 37.104 15.253 5.779 -REMARK 272 F N 111.214 15.253 5.779 -REMARK 273 V HN 7.164 14.207 5.779 -REMARK 273 V HA 3.730 14.207 5.779 -REMARK 273 V C 174.391 14.207 5.779 -REMARK 273 V CA 63.564 14.207 5.779 -REMARK 273 V CB 30.592 14.207 5.779 -REMARK 273 V N 124.925 14.207 5.779 -REMARK 274 K HN 8.411 10.737 5.779 -REMARK 274 K HA 4.441 10.737 5.779 -REMARK 274 K C 174.136 10.737 5.779 -REMARK 274 K CA 54.428 10.737 5.779 -REMARK 274 K CB 33.355 10.737 5.779 -REMARK 274 K CG 21.260 10.737 5.779 -REMARK 274 K N 125.344 10.737 5.779 -REMARK 286 Y HN 8.301 10.370 5.779 -REMARK 286 Y HA 3.785 10.370 5.779 -REMARK 286 Y C 174.387 10.370 5.779 -REMARK 286 Y CA 60.045 10.370 5.779 -REMARK 286 Y CB 36.969 10.370 5.779 -REMARK 286 Y N 123.626 10.370 5.779 -REMARK 293 D HN 9.504 15.000 5.779 -REMARK 293 D HA 4.234 15.000 5.779 -REMARK 293 D C 173.476 15.000 5.779 -REMARK 293 D CA 56.698 15.000 5.779 -REMARK 293 D CB 39.320 15.000 5.779 -REMARK 293 D N 131.264 15.000 5.779 -REMARK 302 R HN 8.829 15.000 5.779 -REMARK 302 R HA 4.326 15.000 5.779 -REMARK 302 R C 177.774 15.000 5.779 -REMARK 302 R CA 58.737 15.000 5.779 -REMARK 302 R CB 29.334 15.000 5.779 -REMARK 302 R CG 25.044 15.000 5.779 -REMARK 302 R N 119.531 15.000 5.779 -REMARK 325 I HN 10.160 10.450 5.779 -REMARK 325 I HA 4.365 10.450 5.779 -REMARK 325 I C 175.184 10.450 5.779 -REMARK 325 I CA 59.405 10.450 5.779 -REMARK 325 I CB 39.525 10.450 5.779 -REMARK 325 I N 127.116 10.450 5.779 -REMARK 364 F HN 7.102 10.850 5.779 -REMARK 364 F HA 4.852 10.850 5.779 -REMARK 364 F C 176.368 10.850 5.779 -REMARK 364 F CA 53.747 10.850 5.779 -REMARK 364 F CB 37.270 10.850 5.779 -REMARK 364 F N 116.316 10.850 5.779 -REMARK 365 G HN 7.736 16.360 5.779 -REMARK 365 G HA2 3.924 16.360 5.779 -REMARK 365 G HA3 3.653 16.360 5.779 -REMARK 365 G C 173.609 16.360 5.779 -REMARK 365 G CA 45.743 16.360 5.779 -REMARK 365 G N 107.975 16.360 5.779 -REMARK 366 c HN 6.869 18.613 5.779 -REMARK 366 c HA 4.246 18.613 5.779 -REMARK 366 c CA 55.612 18.613 5.779 -REMARK 366 c CB 39.503 18.613 5.779 -REMARK 366 c N 122.974 18.613 5.779 - -DATA SEQUENCE MGPVWRKHYI TYRINNYTPD MNREDVDYAI RKAFQVWSNV TPLKFSKINT -DATA SEQUENCE GMADILVVFA RGAHGDDHAF DGKGGILAHA FGPGSGIGGD AHFDEDEFWT -DATA SEQUENCE THSGGTNLFL TAVHAIGHSL GLGHSSDPKA VMFPTYKYVD INTFRLSADD -DATA SEQUENCE IRGIQSLYGD PKENQRLPNP DNSEPALcDP NLSFDAVTTV GNKIFFFKDR -DATA SEQUENCE FFWLKVSERP KTSVNLISSL WPTLPSGIEA AYEIEARNQV FLFKDDKYWL -DATA SEQUENCE ISNLRPEPNY PKSIHSFGFP NFVKKIDAAV FNPRFYRTYF FVDNQYWRYD -DATA SEQUENCE ERRQMMDPGY PKLITKNFQG IGPKIDAVFY SKNKYYYFFQ GSNQFEYDFL -DATA SEQUENCE LQRITKTLKS NSWFGc - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 4 V HN 8.229 - 4 V HA 4.539 - 4 V C 175.169 - 4 V CA 62.230 - 4 V CB 40.735 - 4 V N 110.210 - 5 W HN 7.929 - 5 W HA 5.129 - 5 W C 174.696 - 5 W CA 55.078 - 5 W CB 28.182 - 5 W N 122.976 - 9 Y HN 6.867 - 9 Y HA 4.862 - 9 Y C 173.641 - 9 Y CA 56.286 - 9 Y CB 37.910 - 9 Y N 119.899 - 10 I HN 8.194 - 10 I HA 4.187 - 10 I C 174.982 - 10 I CA 58.767 - 10 I CB 39.939 - 10 I N 128.394 - 12 Y HN 8.546 - 12 Y HA 5.888 - 12 Y C 171.482 - 12 Y CA 54.624 - 12 Y CB 42.878 - 12 Y N 117.274 - 13 R HN 8.291 - 13 R HA 4.841 - 13 R C 173.894 - 13 R CA 54.193 - 13 R CB 34.985 - 13 R CG 31.016 - 13 R N 118.851 - 14 I HN 9.110 - 14 I HA 4.364 - 14 I C 174.776 - 14 I CA 61.050 - 14 I CB 35.974 - 14 I N 127.164 - 15 N HN 9.604 - 15 N HA 4.354 - 15 N C 173.519 - 15 N CA 56.027 - 15 N CB 41.323 - 15 N N 128.561 - 16 N HN 7.718 - 16 N HA 4.727 - 16 N C 169.500 - 16 N CA 51.617 - 16 N CB 38.230 - 16 N CG 180.037 - 16 N N 113.007 - 17 Y HN 8.537 - 17 Y HA 4.128 - 17 Y C 174.816 - 17 Y CA 58.427 - 17 Y CB 38.521 - 17 Y N 114.955 - 18 T HN 8.090 - 18 T HA 4.849 - 18 T C 173.458 - 18 T CA 58.342 - 18 T N 115.752 - 19 P HA 4.403 - 19 P C 176.782 - 19 P CA 62.698 - 19 P CB 31.289 - 19 P CG 29.149 - 19 P N 139.641 - 20 D HN 8.739 - 20 D HA 4.134 - 20 D C 175.584 - 20 D CA 55.760 - 20 D CB 41.547 - 20 D CG 183.110 - 20 D N 121.788 - 22 N HN 8.820 - 22 N HA 4.684 - 22 N C 176.974 - 22 N CA 52.876 - 22 N CB 37.710 - 22 N N 118.643 - 23 R HN 8.902 - 23 R HA 3.795 - 23 R C 177.680 - 23 R CA 60.139 - 23 R CB 29.411 - 23 R CG 28.703 - 23 R N 125.970 - 24 E HN 9.022 - 24 E HA 4.170 - 24 E C 179.066 - 24 E CA 59.176 - 24 E CB 28.190 - 24 E CG 38.419 - 24 E N 116.093 - 25 D HN 7.409 - 25 D HA 4.702 - 25 D C 178.857 - 25 D CA 56.682 - 25 D CB 40.389 - 25 D N 119.843 - 26 V HN 7.683 - 26 V HA 3.549 - 26 V C 176.862 - 26 V CA 66.459 - 26 V CB 31.031 - 26 V N 123.993 - 27 D HN 8.300 - 27 D HA 4.396 - 27 D C 179.325 - 27 D CA 57.611 - 27 D CB 39.806 - 27 D N 118.287 - 28 Y HN 8.090 - 28 Y HA 4.235 - 28 Y C 175.951 - 28 Y CA 61.392 - 28 Y CB 38.392 - 28 Y N 119.607 - 29 A HN 7.984 - 29 A HA 3.946 - 29 A C 179.065 - 29 A CA 55.342 - 29 A CB 18.088 - 29 A N 121.412 - 30 I HN 7.983 - 30 I HA 3.576 - 30 I C 176.949 - 30 I CA 61.622 - 30 I CB 35.057 - 30 I N 113.835 - 31 R HN 8.200 - 31 R HA 4.149 - 31 R C 179.520 - 31 R CA 59.896 - 31 R CB 29.772 - 31 R CG 29.041 - 31 R N 119.589 - 32 K HN 8.462 - 32 K HA 3.949 - 32 K C 178.414 - 32 K CA 57.852 - 32 K CB 30.417 - 32 K CG 26.450 - 32 K N 118.961 - 33 A HN 7.948 - 33 A HA 3.974 - 33 A C 178.282 - 33 A CA 55.153 - 33 A CB 18.471 - 33 A N 123.489 - 34 F HN 7.649 - 34 F HA 3.780 - 34 F C 178.397 - 34 F CA 63.530 - 34 F CB 38.376 - 34 F N 113.900 - 35 Q HN 8.040 - 35 Q HA 4.248 - 35 Q C 177.518 - 35 Q CA 58.026 - 35 Q CB 28.169 - 35 Q CG 36.087 - 35 Q N 118.904 - 36 V HN 7.579 - 36 V HA 3.685 - 36 V C 177.912 - 36 V CA 65.716 - 36 V CB 30.654 - 36 V N 116.949 - 37 W HN 6.641 - 37 W HA 4.835 - 37 W C 180.378 - 37 W CA 58.075 - 37 W CB 30.089 - 37 W N 116.762 - 39 N HN 8.012 - 39 N HA 4.704 - 39 N C 176.527 - 39 N CA 54.679 - 39 N CB 38.656 - 39 N N 114.792 - 40 V HN 7.025 - 40 V HA 4.831 - 40 V C 173.987 - 40 V CA 59.972 - 40 V CB 32.249 - 40 V N 105.538 - 44 K HN 8.119 - 44 K HA 4.482 - 44 K C 175.813 - 44 K CA 53.888 - 44 K CB 40.750 - 44 K N 122.655 - 45 F HN 8.109 - 45 F HA 5.729 - 45 F C 176.246 - 45 F CA 55.262 - 45 F CB 41.461 - 45 F N 119.696 - 46 S HN 7.975 - 46 S HA 4.669 - 46 S C 170.714 - 46 S CA 56.421 - 46 S CB 65.481 - 46 S N 116.544 - 47 K HN 8.057 - 47 K HA 3.461 - 47 K C 176.196 - 47 K CA 54.884 - 47 K CB 32.918 - 47 K CG 27.890 - 47 K N 127.558 - 49 N HN 8.727 - 49 N HA 4.887 - 49 N C 174.729 - 49 N CA 53.078 - 49 N CB 39.524 - 49 N CG 181.822 - 49 N N 119.411 - 50 T HN 7.384 - 50 T C 172.280 - 50 T CA 59.971 - 50 T CB 70.577 - 50 T N 111.621 - 51 G HN 8.207 - 51 G HA2 4.306 - 51 G HA3 3.998 - 51 G C 173.018 - 51 G CA 43.814 - 51 G N 109.896 - 54 D HN 7.962 - 54 D HA 4.568 - 54 D C 176.642 - 54 D CA 57.525 - 54 D CB 40.813 - 54 D N 121.373 - 55 I HN 8.785 - 55 I HA 4.219 - 55 I C 172.912 - 55 I CA 61.188 - 55 I CB 39.776 - 55 I N 124.320 - 56 L HN 7.552 - 56 L HA 5.112 - 56 L C 175.424 - 56 L CA 53.019 - 56 L CB 43.230 - 56 L CG 29.290 - 56 L N 129.919 - 57 V HN 8.712 - 57 V HA 5.217 - 57 V C 174.814 - 57 V CA 61.458 - 57 V CB 32.280 - 57 V N 125.516 - 58 V HN 8.713 - 58 V HA 5.003 - 58 V C 174.386 - 58 V CA 60.548 - 58 V CB 36.621 - 58 V N 126.808 - 59 F HN 8.296 - 59 F HA 5.422 - 59 F C 175.857 - 59 F CA 56.535 - 59 F CB 40.556 - 59 F N 125.471 - 60 A HN 9.049 - 60 A HA 4.901 - 60 A C 174.476 - 60 A CA 50.813 - 60 A CB 22.461 - 60 A N 125.759 - 61 R HN 8.738 - 61 R HA 5.303 - 61 R C 175.621 - 61 R CA 53.471 - 61 R CB 33.509 - 61 R CG 30.853 - 61 R N 118.113 - 62 G HN 9.407 - 62 G HA2 3.851 - 62 G HA3 3.657 - 62 G C 175.511 - 62 G CA 46.178 - 62 G N 108.004 - 63 A HN 9.118 - 63 A HA 4.386 - 63 A C 176.668 - 63 A CA 52.689 - 63 A CB 17.482 - 63 A N 134.082 - 64 H HN 7.794 - 64 H HA 4.849 - 64 H C 175.941 - 64 H CA 57.089 - 64 H N 124.847 - 65 G HN 7.675 - 65 G HA2 3.713 - 65 G HA3 3.991 - 65 G C 174.668 - 65 G CA 45.317 - 65 G N 108.634 - 67 D HN 7.980 - 67 D HA 4.468 - 67 D C 174.568 - 67 D CA 55.102 - 67 D CB 39.656 - 67 D N 120.204 - 69 A HN 7.940 - 69 A HA 4.658 - 69 A C 180.043 - 69 A CA 53.285 - 69 A CB 17.841 - 69 A N 123.252 - 70 F HN 7.920 - 70 F HA 4.976 - 70 F C 175.938 - 70 F CA 56.590 - 70 F CB 38.450 - 70 F N 120.039 - 71 D HN 8.218 - 71 D HA 4.972 - 71 D C 177.026 - 71 D CA 53.425 - 71 D CB 41.368 - 71 D N 116.247 - 72 G HN 8.792 - 72 G HA2 4.328 - 72 G HA3 4.169 - 72 G C 172.896 - 72 G CA 43.348 - 72 G N 110.150 - 73 K HN 8.668 - 73 K HA 3.616 - 73 K C 177.497 - 73 K CA 58.092 - 73 K CB 31.730 - 73 K CG 26.771 - 73 K N 124.041 - 74 G HN 10.689 - 74 G HA2 4.111 - 74 G HA3 3.382 - 74 G C 173.874 - 74 G CA 42.557 - 74 G N 121.103 - 75 G HN 8.417 - 75 G HA2 3.920 - 75 G HA3 3.305 - 75 G C 174.219 - 75 G CA 46.081 - 75 G N 110.629 - 76 I HN 10.567 - 76 I HA 3.970 - 76 I C 176.636 - 76 I CA 62.177 - 76 I CB 37.764 - 76 I N 129.153 - 77 L HN 8.452 - 77 L HA 4.521 - 77 L C 175.749 - 77 L CA 55.223 - 77 L CB 43.635 - 77 L CG 28.127 - 77 L N 127.756 - 78 A HN 7.398 - 78 A HA 4.925 - 78 A C 176.035 - 78 A CA 51.056 - 78 A CB 22.449 - 78 A N 114.363 - 79 H HN 9.104 - 79 H HA 4.904 - 79 H C 171.012 - 79 H CA 53.610 - 79 H CB 30.542 - 79 H N 113.788 - 80 A HN 8.589 - 80 A HA 4.281 - 80 A C 179.611 - 80 A CA 50.275 - 80 A CB 18.583 - 80 A N 122.807 - 81 F HN 11.910 - 81 F C 175.309 - 81 F CA 56.424 - 81 F CB 41.040 - 81 F N 131.380 - 82 G HN 8.163 - 82 G HA2 4.340 - 82 G HA3 4.215 - 82 G C 170.608 - 82 G CA 44.071 - 82 G N 105.239 - 83 P HA 4.405 - 83 P C 174.389 - 83 P CA 63.777 - 83 P CB 31.350 - 83 P CG 29.148 - 83 P N 133.221 - 84 G HN 5.621 - 84 G HA2 4.040 - 84 G HA3 3.534 - 84 G C 171.411 - 84 G CA 43.727 - 84 G N 106.878 - 85 S HN 8.293 - 85 S HA 4.496 - 85 S C 175.758 - 85 S CA 58.393 - 85 S CB 64.094 - 85 S N 114.470 - 86 G HN 8.902 - 86 G HA2 3.894 - 86 G HA3 3.627 - 86 G C 174.715 - 86 G CA 46.709 - 86 G N 112.395 - 88 G HN 7.576 - 88 G HA2 3.665 - 88 G HA3 2.959 - 88 G C 174.124 - 88 G CA 46.335 - 88 G N 106.059 - 89 G HN 7.783 - 89 G HA2 4.071 - 89 G HA3 3.665 - 89 G C 171.927 - 89 G CA 46.226 - 89 G N 119.477 - 90 D HN 8.265 - 90 D HA 4.232 - 90 D C 173.172 - 90 D CA 56.191 - 90 D CB 39.317 - 90 D N 122.517 - 91 A HN 8.581 - 91 A HA 4.747 - 91 A C 174.155 - 91 A CA 50.587 - 91 A CB 20.537 - 91 A N 119.865 - 92 H HN 9.018 - 92 H HA 5.842 - 92 H C 172.426 - 92 H CA 50.472 - 92 H CB 33.542 - 92 H N 121.186 - 93 F HN 8.971 - 93 F HA 4.333 - 93 F C 173.354 - 93 F CA 56.571 - 93 F CB 40.884 - 93 F N 122.387 - 94 D HN 7.912 - 94 D HA 4.233 - 94 D C 176.293 - 94 D CA 58.098 - 94 D N 120.718 - 95 E HN 8.007 - 95 E HA 4.931 - 95 E C 175.695 - 95 E CB 28.881 - 95 E N 120.958 - 96 D HN 8.161 - 96 D HA 4.296 - 96 D C 179.148 - 96 D CA 53.655 - 96 D CB 40.107 - 96 D N 122.597 - 97 E HN 9.391 - 97 E HA 4.496 - 97 E C 176.246 - 97 E CA 55.775 - 97 E CB 31.012 - 97 E CG 37.561 - 97 E N 130.480 - 98 F HN 8.983 - 98 F HA 4.835 - 98 F C 177.044 - 98 F CA 56.441 - 98 F CB 38.879 - 98 F N 119.210 - 99 W HN 7.319 - 99 W HA 4.456 - 99 W C 174.567 - 99 W CA 53.303 - 99 W CB 25.474 - 99 W N 116.741 - 100 T HN 8.338 - 100 T HA 4.954 - 100 T C 174.646 - 100 T N 126.210 - 101 T HN 7.908 - 101 T HA 4.691 - 101 T C 173.873 - 101 T N 122.666 - 102 H HN 7.498 - 102 H HA 4.859 - 102 H C 175.686 - 102 H CA 53.384 - 102 H CB 30.655 - 102 H N 120.547 - 103 S HN 6.877 - 103 S HA 4.173 - 103 S C 175.591 - 103 S CA 54.541 - 103 S CB 63.210 - 103 S N 115.418 - 104 G HN 9.473 - 104 G HA2 4.005 - 104 G HA3 3.714 - 104 G C 173.302 - 104 G CA 44.634 - 104 G N 115.132 - 105 G HN 7.801 - 105 G HA2 3.914 - 105 G HA3 3.829 - 105 G C 173.438 - 105 G CA 45.586 - 105 G N 108.270 - 106 T HN 9.101 - 106 T HA 3.728 - 106 T C 172.198 - 106 T CA 62.291 - 106 T CB 68.155 - 106 T N 124.763 - 107 N HN 8.498 - 107 N HA 4.862 - 107 N C 175.989 - 107 N CA 55.219 - 107 N CB 41.359 - 107 N N 125.523 - 108 L HN 8.410 - 108 L HA 4.462 - 108 L C 175.945 - 108 L CA 58.358 - 108 L CB 40.649 - 108 L CG 29.950 - 108 L N 131.606 - 110 L HN 8.738 - 110 L HA 3.182 - 110 L C 178.550 - 110 L CA 57.562 - 110 L CB 42.596 - 110 L CG 28.261 - 110 L N 117.948 - 111 T HN 7.283 - 111 T HA 4.168 - 111 T C 176.377 - 111 T CA 66.320 - 111 T CB 67.854 - 111 T N 112.535 - 112 A HN 9.132 - 112 A HA 4.136 - 112 A C 178.372 - 112 A CA 54.785 - 112 A CB 16.864 - 112 A N 123.596 - 113 V HN 8.248 - 113 V HA 3.230 - 113 V C 178.196 - 113 V CA 68.024 - 113 V CB 30.708 - 113 V N 118.495 - 114 H HN 6.874 - 114 H HA 4.391 - 114 H C 175.131 - 114 H CA 58.530 - 114 H CB 28.829 - 114 H N 117.899 - 115 A HN 8.639 - 115 A HA 4.164 - 115 A C 178.640 - 115 A CA 55.534 - 115 A CB 17.848 - 115 A N 120.337 - 116 I HN 8.806 - 116 I HA 3.579 - 116 I C 177.073 - 116 I CA 62.972 - 116 I CB 36.946 - 116 I N 115.625 - 117 G HN 7.604 - 117 G HA2 3.768 - 117 G HA3 2.234 - 117 G C 177.240 - 117 G CA 47.892 - 117 G N 108.980 - 119 S HN 8.593 - 119 S HA 4.312 - 119 S C 175.511 - 119 S CA 62.696 - 119 S CB 62.999 - 119 S N 122.583 - 120 L HN 7.639 - 120 L HA 4.371 - 120 L C 177.681 - 120 L CA 54.546 - 120 L CB 41.852 - 120 L CG 28.109 - 120 L N 113.750 - 121 G HN 8.146 - 121 G HA2 4.063 - 121 G HA3 3.312 - 121 G C 173.954 - 121 G CA 43.997 - 121 G N 106.953 - 122 L HN 8.289 - 122 L HA 4.545 - 122 L C 177.367 - 122 L CA 54.761 - 122 L CB 42.012 - 122 L CG 28.464 - 122 L N 120.575 - 142 N HN 8.452 - 142 N HA 4.590 - 142 N C 176.164 - 142 N CA 55.128 - 142 N CB 38.127 - 142 N N 118.248 - 143 T HN 7.545 - 143 T HA 4.428 - 143 T C 173.582 - 143 T CA 60.817 - 143 T CB 69.157 - 143 T N 109.500 - 144 F HN 7.162 - 144 F HA 4.157 - 144 F C 174.250 - 144 F CA 59.584 - 144 F CB 39.151 - 144 F N 123.197 - 145 R HN 7.112 - 145 R HA 4.019 - 145 R C 174.436 - 145 R CA 53.802 - 145 R CB 33.016 - 145 R CG 27.897 - 145 R N 126.185 - 146 L HN 8.071 - 146 L HA 4.029 - 146 L C 176.784 - 146 L CA 54.449 - 146 L CB 42.826 - 146 L CG 33.896 - 146 L N 121.116 - 147 S HN 8.822 - 147 S HA 4.565 - 147 S C 174.731 - 147 S CA 57.295 - 147 S CB 65.618 - 147 S N 117.994 - 156 S HN 8.084 - 156 S HA 4.316 - 156 S C 174.622 - 156 S CA 61.352 - 156 S CB 62.314 - 156 S N 117.418 - 158 Y HN 7.608 - 158 Y HA 4.151 - 158 Y CA 59.254 - 158 Y CB 41.053 - 158 Y N 112.416 - 159 G HN 8.299 - 159 G HA2 4.208 - 159 G HA3 3.777 - 159 G CA 43.763 - 159 G N 109.424 - 177 L HN 7.717 - 177 L HA 3.851 - 177 L C 175.824 - 177 L CA 57.142 - 177 L CB 42.303 - 177 L CG 28.183 - 177 L N 122.165 - 178 c HN 7.661 - 178 c HA 5.205 - 178 c C 175.718 - 178 c CA 51.551 - 178 c CB 36.431 - 178 c N 108.551 - 179 D HN 7.224 - 179 D HA 4.613 - 179 D C 176.080 - 179 D CA 51.973 - 179 D CB 41.898 - 179 D N 123.557 - 180 P HA 4.166 - 180 P C 176.675 - 180 P CA 63.859 - 180 P CB 31.655 - 180 P CG 28.554 - 180 P N 139.496 - 182 L HN 6.967 - 182 L HA 3.868 - 182 L C 173.865 - 182 L CA 56.346 - 182 L CB 42.308 - 182 L CG 28.297 - 182 L N 122.798 - 183 S HN 7.265 - 183 S HA 4.309 - 183 S C 172.078 - 183 S CA 55.363 - 183 S CB 65.830 - 183 S N 117.931 - 184 F HN 9.248 - 184 F HA 5.124 - 184 F C 175.950 - 184 F CA 57.202 - 184 F CB 42.182 - 184 F N 117.046 - 185 D HN 9.234 - 185 D HA 5.096 - 185 D C 175.856 - 185 D CA 55.660 - 185 D CB 41.895 - 185 D CG 183.647 - 185 D N 121.592 - 186 A HN 7.767 - 186 A HA 5.142 - 186 A C 175.078 - 186 A CA 52.255 - 186 A CB 21.277 - 186 A N 118.184 - 187 V HN 8.627 - 187 V HA 4.937 - 187 V C 174.003 - 187 V CA 61.054 - 187 V CB 36.955 - 187 V N 121.068 - 188 T HN 8.532 - 188 T HA 4.985 - 188 T C 172.442 - 188 T CA 61.140 - 188 T CB 68.964 - 188 T N 115.702 - 189 T HN 6.586 - 189 T HA 4.822 - 189 T C 175.176 - 189 T CA 61.547 - 189 T CB 69.372 - 189 T N 116.068 - 190 V HN 8.382 - 190 V HA 4.231 - 190 V C 177.589 - 190 V CA 61.368 - 190 V CB 32.890 - 190 V N 122.863 - 192 N HN 8.711 - 192 N HA 4.846 - 192 N C 173.871 - 192 N CA 53.304 - 192 N CB 37.158 - 192 N CG 180.337 - 192 N N 126.467 - 193 K HN 7.908 - 193 K HA 5.113 - 193 K C 175.945 - 193 K CA 54.590 - 193 K CB 35.415 - 193 K CG 26.701 - 193 K N 119.903 - 194 I HN 8.865 - 194 I HA 4.084 - 194 I C 173.191 - 194 I CA 62.171 - 194 I CB 39.449 - 194 I N 120.417 - 195 F HN 8.607 - 195 F HA 5.106 - 195 F C 173.344 - 195 F CA 55.757 - 195 F CB 41.049 - 195 F N 126.007 - 196 F HN 8.979 - 196 F HA 5.131 - 196 F C 174.994 - 196 F CA 55.039 - 196 F CB 40.355 - 196 F N 120.407 - 197 F HN 9.121 - 197 F HA 5.402 - 197 F C 176.168 - 197 F CA 58.525 - 197 F CB 39.807 - 197 F N 120.533 - 198 K HN 9.265 - 198 K HA 4.677 - 198 K C 173.747 - 198 K CA 56.894 - 198 K CB 36.024 - 198 K CG 26.928 - 198 K N 123.624 - 199 D HN 10.086 - 199 D HA 4.301 - 199 D C 176.377 - 199 D CA 56.621 - 199 D CB 39.938 - 199 D N 129.271 - 200 R HN 7.673 - 200 R HA 4.628 - 200 R C 174.811 - 200 R CA 56.308 - 200 R CB 30.114 - 200 R CG 27.928 - 200 R N 121.356 - 201 F HN 8.788 - 201 F HA 5.421 - 201 F C 174.567 - 201 F CA 57.520 - 201 F CB 42.626 - 201 F N 121.979 - 202 F HN 8.796 - 202 F HA 5.934 - 202 F C 173.259 - 202 F CA 56.001 - 202 F CB 42.013 - 202 F N 112.668 - 203 W HN 9.699 - 203 W HA 5.263 - 203 W C 174.855 - 203 W CA 56.812 - 203 W CB 31.569 - 203 W N 124.263 - 204 L HN 8.551 - 204 L HA 5.151 - 204 L C 174.682 - 204 L CA 53.090 - 204 L CB 45.135 - 204 L CG 28.935 - 204 L N 124.003 - 205 K HN 8.987 - 205 K HA 5.088 - 205 K C 174.631 - 205 K CA 53.709 - 205 K CB 35.138 - 205 K CG 26.737 - 205 K N 128.877 - 206 V HN 9.087 - 206 V HA 4.443 - 206 V C 175.940 - 206 V CA 61.192 - 206 V CB 32.729 - 206 V N 125.670 - 207 S HN 8.559 - 207 S HA 4.201 - 207 S C 174.945 - 207 S CA 60.790 - 207 S CB 63.008 - 207 S N 121.413 - 208 E HN 8.663 - 208 E HA 4.154 - 208 E C 175.451 - 208 E CA 57.591 - 208 E CB 28.049 - 208 E CG 38.518 - 208 E N 117.000 - 209 R HN 7.693 - 209 R HA 4.927 - 209 R C 175.543 - 209 R CA 52.822 - 209 R CB 30.663 - 209 R CG 29.027 - 209 R N 119.239 - 210 P HA 4.401 - 210 P C 176.827 - 210 P CA 64.066 - 210 P CB 31.490 - 210 P CG 28.640 - 210 P N 134.865 - 212 T HN 8.383 - 212 T HA 4.760 - 212 T C 173.249 - 212 T CA 62.526 - 212 T CB 70.158 - 212 T N 123.085 - 213 S HN 8.123 - 213 S HA 4.743 - 213 S C 171.932 - 213 S CA 55.887 - 213 S CB 65.389 - 213 S N 119.452 - 214 V HN 8.203 - 214 V HA 4.288 - 214 V C 173.820 - 214 V CA 60.196 - 214 V CB 32.892 - 214 V N 122.646 - 215 N HN 7.977 - 215 N HA 4.720 - 215 N C 173.033 - 215 N CA 51.060 - 215 N CB 43.250 - 215 N N 123.640 - 216 L HN 8.746 - 216 L HA 4.570 - 216 L C 179.405 - 216 L CA 54.064 - 216 L CB 41.251 - 216 L CG 29.022 - 216 L N 120.622 - 217 I HN 8.961 - 217 I HA 3.901 - 217 I C 177.588 - 217 I CA 66.585 - 217 I CB 38.524 - 217 I N 127.860 - 218 S HN 8.611 - 218 S HA 3.847 - 218 S C 174.472 - 218 S CA 59.860 - 218 S CB 62.594 - 218 S N 112.595 - 219 S HN 7.439 - 219 S HA 4.221 - 219 S C 173.479 - 219 S CA 60.402 - 219 S CB 63.015 - 219 S N 116.711 - 220 L HN 6.957 - 220 L HA 4.337 - 220 L C 175.730 - 220 L CA 55.505 - 220 L CB 43.599 - 220 L CG 27.940 - 220 L N 122.841 - 221 W HN 7.893 - 221 W HA 5.412 - 221 W C 175.429 - 221 W CA 53.090 - 221 W CB 28.652 - 221 W N 116.950 - 222 P HA 4.402 - 222 P C 177.630 - 222 P CA 64.595 - 222 P CB 31.843 - 222 P CG 28.992 - 222 P N 134.800 - 224 L HN 7.165 - 224 L HA 3.866 - 224 L C 177.041 - 224 L CA 52.361 - 224 L CB 39.832 - 224 L CG 30.488 - 224 L N 125.874 - 225 P HA 4.469 - 225 P C 173.826 - 225 P CA 61.895 - 225 P CB 31.482 - 225 P CG 28.802 - 225 P N 139.637 - 226 S HN 7.325 - 226 S HA 4.411 - 226 S C 174.356 - 226 S CA 56.900 - 226 S CB 63.954 - 226 S N 107.852 - 227 G HN 7.627 - 227 G HA2 3.896 - 227 G HA3 3.593 - 227 G C 174.810 - 227 G CA 47.648 - 227 G N 109.364 - 228 I HN 8.107 - 228 I HA 3.669 - 228 I C 174.606 - 228 I CA 60.105 - 228 I CB 36.983 - 228 I N 122.190 - 229 E HN 8.475 - 229 E HA 4.393 - 229 E C 176.207 - 229 E CA 57.458 - 229 E CB 31.943 - 229 E CG 40.234 - 229 E N 123.049 - 230 A HN 7.607 - 230 A HA 5.244 - 230 A C 175.242 - 230 A CA 51.584 - 230 A CB 21.535 - 230 A N 117.055 - 231 A HN 8.780 - 231 A HA 5.975 - 231 A C 174.074 - 231 A CA 51.360 - 231 A CB 22.953 - 231 A N 123.657 - 232 Y HN 9.259 - 232 Y HA 5.261 - 232 Y C 170.925 - 232 Y CA 56.463 - 232 Y CB 39.477 - 232 Y N 119.420 - 234 I HN 7.857 - 234 I HA 3.940 - 234 I C 177.052 - 234 I CA 61.047 - 234 I CB 38.542 - 234 I N 118.181 - 235 E HN 9.329 - 235 E HA 4.249 - 235 E C 180.402 - 235 E CA 59.969 - 235 E CB 28.182 - 235 E CG 37.888 - 235 E N 132.211 - 236 A HN 8.761 - 236 A HA 4.207 - 236 A C 178.189 - 236 A CA 54.110 - 236 A CB 18.592 - 236 A N 119.851 - 237 R HN 7.016 - 237 R HA 4.408 - 237 R C 174.766 - 237 R CA 54.580 - 237 R CB 30.692 - 237 R CG 29.384 - 237 R N 112.349 - 238 N HN 8.243 - 238 N HA 4.399 - 238 N C 173.779 - 238 N CA 53.678 - 238 N CB 36.976 - 238 N N 118.350 - 239 Q HN 7.057 - 239 Q HA 5.029 - 239 Q C 175.608 - 239 Q CA 54.104 - 239 Q CB 32.116 - 239 Q N 113.976 - 240 V HN 8.464 - 240 V HA 4.479 - 240 V C 171.530 - 240 V CA 60.830 - 240 V CB 35.264 - 240 V N 122.931 - 241 F HN 9.084 - 241 F HA 5.048 - 241 F C 173.263 - 241 F CA 55.752 - 241 F CB 42.128 - 241 F N 125.473 - 242 L HN 8.148 - 242 L HA 5.207 - 242 L C 176.306 - 242 L CA 52.815 - 242 L CB 44.037 - 242 L CG 28.153 - 242 L N 119.233 - 243 F HN 8.193 - 243 F HA 5.283 - 243 F C 174.896 - 243 F CA 57.687 - 243 F CB 42.142 - 243 F N 119.583 - 244 K HN 8.853 - 244 K HA 4.536 - 244 K C 175.596 - 244 K CA 58.097 - 244 K CB 35.716 - 244 K CG 27.255 - 244 K N 120.302 - 245 D HN 10.129 - 245 D HA 4.421 - 245 D C 173.863 - 245 D CA 56.364 - 245 D CB 39.344 - 245 D N 129.223 - 246 D HN 8.343 - 246 D HA 4.445 - 246 D C 175.692 - 246 D CA 52.753 - 246 D CB 38.100 - 246 D N 118.702 - 247 K HN 8.135 - 247 K HA 5.220 - 247 K C 173.456 - 247 K CA 53.955 - 247 K CB 36.672 - 247 K CG 26.441 - 247 K N 122.516 - 248 Y HN 8.351 - 248 Y HA 5.243 - 248 Y C 171.978 - 248 Y CA 55.276 - 248 Y CB 41.882 - 248 Y N 114.058 - 249 W HN 8.982 - 249 W HA 4.333 - 249 W C 175.682 - 249 W CA 55.651 - 249 W CB 30.263 - 249 W N 120.228 - 250 L HN 8.190 - 250 L HA 4.238 - 250 L C 173.330 - 250 L CA 52.605 - 250 L CB 43.044 - 250 L CG 28.862 - 250 L N 124.719 - 251 I HN 8.919 - 251 I HA 3.978 - 251 I C 174.613 - 251 I CA 58.292 - 251 I CB 37.078 - 251 I N 129.185 - 252 S HN 8.311 - 252 S HA 5.240 - 252 S C 175.124 - 252 S CA 55.638 - 252 S CB 63.876 - 252 S N 122.409 - 253 N HN 8.949 - 253 N HA 4.319 - 253 N C 174.121 - 253 N CA 54.769 - 253 N CB 37.292 - 253 N N 127.151 - 254 L HN 9.196 - 254 L HA 3.584 - 254 L C 175.937 - 254 L CA 57.044 - 254 L CB 40.085 - 254 L CG 29.988 - 254 L N 108.343 - 255 R HN 7.933 - 255 R HA 5.174 - 255 R C 174.861 - 255 R CA 52.621 - 255 R CB 31.589 - 255 R CG 28.759 - 255 R N 123.592 - 256 P HA 4.327 - 256 P C 176.464 - 256 P CA 62.975 - 256 P CB 31.029 - 256 P CG 29.579 - 256 P N 135.314 - 257 E HN 7.985 - 257 E HA 4.633 - 257 E C 174.696 - 257 E CA 54.575 - 257 E CB 29.524 - 257 E CG 38.160 - 257 E N 126.471 - 260 Y HN 7.157 - 260 Y HA 3.753 - 260 Y C 173.786 - 260 Y CA 56.753 - 260 Y CB 38.363 - 260 Y N 116.089 - 261 P HA 4.157 - 261 P C 175.380 - 261 P CA 60.799 - 261 P CB 34.859 - 261 P N 137.686 - 262 K HN 7.696 - 262 K HA 4.449 - 262 K C 174.104 - 262 K CA 54.151 - 262 K CB 36.320 - 262 K CG 26.166 - 262 K N 119.355 - 263 S HN 8.171 - 263 S HA 4.359 - 263 S C 178.976 - 263 S CA 57.395 - 263 S CB 63.648 - 263 S N 111.671 - 264 I HN 8.537 - 264 I HA 4.317 - 264 I C 176.815 - 264 I CA 64.822 - 264 I CB 40.320 - 264 I N 121.503 - 275 K HN 7.132 - 275 K HA 4.541 - 275 K C 172.497 - 275 K CA 54.538 - 275 K CB 33.457 - 275 K CG 24.932 - 275 K N 114.392 - 276 I HN 9.756 - 276 I HA 4.063 - 276 I C 174.498 - 276 I CA 58.107 - 276 I CB 37.360 - 276 I N 120.678 - 277 D HN 8.398 - 277 D HA 5.039 - 277 D C 175.513 - 277 D CA 55.684 - 277 D CB 41.024 - 277 D N 121.434 - 278 A HN 7.878 - 278 A HA 5.470 - 278 A C 174.555 - 278 A CA 51.900 - 278 A CB 21.640 - 278 A N 118.301 - 279 A HN 8.858 - 279 A HA 5.647 - 279 A C 173.565 - 279 A CA 50.990 - 279 A CB 23.474 - 279 A N 124.277 - 280 V HN 7.990 - 280 V HA 4.681 - 280 V C 170.204 - 280 V CA 60.866 - 280 V CB 33.107 - 280 V N 113.074 - 281 F HN 8.972 - 281 F HA 5.235 - 281 F C 173.839 - 281 F CA 55.594 - 281 F CB 40.346 - 281 F N 129.217 - 282 N HN 8.728 - 282 N HA 4.601 - 282 N C 174.761 - 282 N CA 47.959 - 282 N CB 39.488 - 282 N N 126.167 - 283 P HA 3.726 - 283 P C 176.916 - 283 P CA 63.314 - 283 P CB 31.971 - 283 P CG 28.737 - 283 P N 135.344 - 284 R HN 7.559 - 284 R HA 4.052 - 284 R C 177.398 - 284 R CA 57.877 - 284 R CB 28.675 - 284 R CG 29.027 - 284 R N 117.712 - 285 F HN 6.649 - 285 F HA 4.979 - 285 F C 174.652 - 285 F CA 54.359 - 285 F CB 39.492 - 285 F N 113.789 - 287 R HN 6.666 - 287 R HA 5.331 - 287 R C 173.217 - 287 R CA 52.487 - 287 R CB 35.397 - 287 R CG 29.178 - 287 R N 113.573 - 288 T HN 9.045 - 288 T HA 4.836 - 288 T C 172.350 - 288 T CA 60.795 - 288 T CB 68.461 - 288 T N 121.676 - 289 Y HN 8.801 - 289 Y HA 4.823 - 289 Y C 173.084 - 289 Y CA 56.310 - 289 Y CB 39.562 - 289 Y N 125.949 - 290 F HN 8.345 - 290 F HA 4.997 - 290 F C 174.214 - 290 F CA 55.907 - 290 F CB 42.948 - 290 F N 118.958 - 291 F HN 8.871 - 291 F HA 5.094 - 291 F C 174.594 - 291 F CA 57.770 - 291 F CB 39.456 - 291 F N 122.434 - 292 V HN 9.532 - 292 V HA 4.215 - 292 V C 174.906 - 292 V CA 62.077 - 292 V CB 35.037 - 292 V N 124.488 - 294 N HN 8.169 - 294 N HA 5.603 - 294 N C 175.972 - 294 N CA 53.110 - 294 N CB 38.019 - 294 N N 117.670 - 295 Q HN 8.615 - 295 Q HA 5.721 - 295 Q C 173.001 - 295 Q CA 54.606 - 295 Q CB 34.779 - 295 Q CG 44.125 - 295 Q N 121.123 - 296 Y HN 8.937 - 296 Y HA 5.713 - 296 Y C 171.923 - 296 Y CA 56.147 - 296 Y CB 42.017 - 296 Y N 114.095 - 297 W HN 9.249 - 297 W HA 4.381 - 297 W C 176.120 - 297 W CA 58.046 - 297 W CB 34.825 - 297 W N 121.497 - 299 Y HN 9.516 - 299 Y HA 4.633 - 299 Y C 173.576 - 299 Y CA 57.579 - 299 Y CB 43.086 - 299 Y N 129.296 - 300 D HN 8.161 - 300 D HA 4.616 - 300 D C 176.352 - 300 D CA 53.085 - 300 D CB 40.232 - 300 D N 126.932 - 301 E HN 7.369 - 301 E HA 4.540 - 301 E C 178.673 - 301 E CA 57.500 - 301 E CB 29.418 - 301 E CG 35.969 - 301 E N 123.517 - 303 R HN 7.286 - 303 R HA 4.150 - 303 R C 174.992 - 303 R CA 55.889 - 303 R CB 30.865 - 303 R CG 30.224 - 303 R N 116.581 - 304 Q HN 7.804 - 304 Q HA 3.504 - 304 Q C 173.689 - 304 Q CA 56.502 - 304 Q CB 25.266 - 304 Q CG 36.693 - 304 Q N 115.372 - 305 M HN 6.723 - 305 M HA 4.679 - 305 M C 174.038 - 305 M CA 53.901 - 305 M CB 36.637 - 305 M CG 32.792 - 305 M N 113.435 - 306 M HN 8.849 - 306 M HA 4.636 - 306 M C 176.819 - 306 M CA 55.086 - 306 M CB 31.716 - 306 M CG 28.972 - 306 M N 122.215 - 307 D HN 8.482 - 307 D HA 5.029 - 307 D CA 53.562 - 307 D CB 40.141 - 307 D N 125.927 - 308 P HA 4.657 - 308 P C 177.335 - 308 P CA 62.384 - 308 P CB 31.632 - 308 P CG 28.952 - 309 G HN 8.509 - 309 G HA2 3.698 - 309 G HA3 3.386 - 309 G C 172.630 - 309 G CA 45.020 - 309 G N 107.310 - 310 Y HN 7.605 - 310 Y HA 3.870 - 310 Y C 173.180 - 310 Y CA 56.680 - 310 Y CB 38.329 - 310 Y N 117.792 - 311 P HA 4.094 - 311 P C 175.289 - 311 P CA 60.817 - 311 P CB 31.971 - 311 P N 138.885 - 312 K HN 7.616 - 312 K HA 4.527 - 312 K C 174.835 - 312 K CA 54.325 - 312 K CB 37.289 - 312 K CG 27.779 - 312 K N 117.621 - 313 L HN 8.505 - 313 L HA 4.859 - 313 L C 179.381 - 313 L CA 54.711 - 313 L CB 42.239 - 313 L CG 28.938 - 313 L N 118.996 - 314 I HN 8.637 - 314 I HA 4.083 - 314 I C 178.427 - 314 I CA 66.905 - 314 I CB 39.031 - 314 I N 126.162 - 315 T HN 9.098 - 315 T HA 4.261 - 315 T C 176.205 - 315 T CA 64.270 - 315 T CB 68.585 - 315 T N 109.090 - 316 K HN 6.326 - 316 K HA 4.327 - 316 K C 175.841 - 316 K CA 56.032 - 316 K CB 32.901 - 316 K CG 26.925 - 316 K N 115.616 - 317 N HN 7.277 - 317 N HA 4.708 - 317 N C 172.825 - 317 N CA 54.579 - 317 N CB 43.768 - 317 N N 115.985 - 318 F HN 8.206 - 318 F HA 4.563 - 318 F C 173.216 - 318 F CA 55.643 - 318 F CB 37.696 - 318 F N 121.411 - 319 Q HN 7.913 - 319 Q HA 3.961 - 319 Q C 176.729 - 319 Q CA 58.005 - 319 Q CB 27.864 - 319 Q CG 35.910 - 319 Q N 120.885 - 320 G HN 8.735 - 320 G HA2 3.995 - 320 G HA3 3.346 - 320 G C 172.916 - 320 G CA 44.769 - 320 G N 113.946 - 321 I HN 7.593 - 321 I HA 3.760 - 321 I C 174.949 - 321 I CA 56.278 - 321 I CB 35.044 - 321 I N 123.017 - 322 G HN 8.784 - 322 G HA2 3.682 - 322 G HA3 2.888 - 322 G CA 42.636 - 322 G N 110.945 - 323 P HA 4.258 - 323 P C 172.669 - 323 P CA 64.432 - 323 P CB 34.455 - 323 P CG 26.688 - 324 K HN 7.445 - 324 K HA 4.844 - 324 K C 175.402 - 324 K CA 54.356 - 324 K CB 34.152 - 324 K CG 26.885 - 324 K N 118.129 - 326 D HN 8.764 - 326 D HA 5.409 - 326 D C 176.130 - 326 D CA 55.213 - 326 D CB 40.917 - 326 D N 123.182 - 327 A HN 7.829 - 327 A C 174.426 - 327 A CA 51.146 - 327 A CB 22.555 - 327 A N 119.318 - 328 V HN 8.485 - 328 V HA 5.977 - 328 V C 171.272 - 328 V CA 59.378 - 328 V CB 31.938 - 328 V N 119.001 - 329 F HN 7.925 - 329 F HA 5.304 - 329 F C 170.486 - 329 F CA 56.240 - 329 F CB 41.353 - 329 F N 119.249 - 330 Y HN 9.393 - 330 Y HA 5.412 - 330 Y C 174.392 - 330 Y CA 55.891 - 330 Y CB 41.974 - 330 Y N 124.509 - 331 S HN 8.498 - 331 S HA 4.541 - 331 S C 173.042 - 331 S CA 57.617 - 331 S CB 65.849 - 331 S N 118.837 - 332 K HN 8.594 - 332 K HA 3.997 - 332 K C 175.771 - 332 K CA 57.398 - 332 K CB 30.216 - 332 K CG 27.593 - 332 K N 119.821 - 333 N HN 7.932 - 333 N HA 4.646 - 333 N C 174.987 - 333 N CA 55.637 - 333 N CB 38.216 - 333 N N 111.597 - 334 K HN 7.528 - 334 K HA 3.773 - 334 K C 172.203 - 334 K CA 56.815 - 334 K CB 33.996 - 334 K CG 25.220 - 334 K N 115.169 - 335 Y HN 7.242 - 335 Y HA 5.670 - 335 Y C 176.457 - 335 Y CA 55.520 - 335 Y CB 42.234 - 335 Y N 114.382 - 336 Y HN 9.071 - 336 Y HA 5.637 - 336 Y C 174.562 - 336 Y CA 53.756 - 336 Y CB 40.978 - 336 Y N 116.309 - 337 Y HN 8.413 - 337 Y HA 4.828 - 337 Y C 174.646 - 337 Y CA 57.607 - 337 Y CB 38.305 - 337 Y N 120.714 - 338 F HN 8.702 - 338 F HA 4.847 - 338 F C 175.339 - 338 F CA 57.298 - 338 F CB 42.938 - 338 F N 119.516 - 339 F HN 9.171 - 339 F HA 5.082 - 339 F C 175.347 - 339 F CA 57.684 - 339 F CB 39.963 - 339 F N 119.790 - 340 Q HN 9.173 - 340 Q HA 4.813 - 340 Q C 174.727 - 340 Q CA 54.658 - 340 Q CB 30.366 - 340 Q CG 36.879 - 340 Q N 123.937 - 341 G HN 9.314 - 341 G HA2 4.062 - 341 G HA3 3.641 - 341 G C 174.530 - 341 G CA 46.458 - 341 G N 117.860 - 342 S HN 8.754 - 342 S HA 4.849 - 342 S C 174.038 - 342 S CA 58.092 - 342 S CB 63.372 - 342 S N 121.254 - 343 N HN 8.009 - 343 N HA 4.975 - 343 N C 171.048 - 343 N CA 52.457 - 343 N CB 41.219 - 343 N N 120.821 - 344 Q HN 7.946 - 344 Q HA 5.102 - 344 Q C 176.788 - 344 Q CA 51.712 - 344 Q CB 31.112 - 344 Q CG 35.841 - 344 Q N 121.387 - 345 F HN 9.205 - 345 F HA 5.126 - 345 F C 174.355 - 345 F CA 55.548 - 345 F CB 41.878 - 345 F N 124.993 - 346 E HN 8.671 - 346 E HA 4.148 - 346 E C 173.263 - 346 E CA 55.710 - 346 E CB 32.608 - 346 E CG 39.403 - 346 E N 125.801 - 347 Y HN 9.546 - 347 Y HA 5.093 - 347 Y C 173.481 - 347 Y CA 57.021 - 347 Y CB 42.391 - 347 Y N 130.514 - 348 D HN 8.131 - 348 D HA 4.838 - 348 D C 176.699 - 348 D CA 52.449 - 348 D CB 42.204 - 348 D N 128.779 - 349 F HN 7.466 - 349 F HA 4.678 - 349 F C 175.503 - 349 F CA 57.927 - 349 F CB 37.892 - 349 F N 122.126 - 350 L HN 8.378 - 350 L HA 4.497 - 350 L C 178.898 - 350 L CA 56.502 - 350 L CB 40.413 - 350 L CG 28.439 - 350 L N 125.362 - 351 L HN 8.172 - 351 L HA 4.052 - 351 L C 176.892 - 351 L CA 55.177 - 351 L CB 42.330 - 351 L CG 28.437 - 351 L N 119.910 - 352 Q HN 7.993 - 352 Q HA 3.623 - 352 Q C 173.813 - 352 Q CA 56.456 - 352 Q CB 25.331 - 352 Q CG 36.299 - 352 Q N 113.987 - 353 R HN 6.769 - 353 R HA 4.685 - 353 R C 173.824 - 353 R CA 54.004 - 353 R CB 33.674 - 353 R CG 27.626 - 353 R N 112.407 - 354 I HN 8.712 - 354 I HA 4.668 - 354 I C 177.288 - 354 I CA 61.816 - 354 I CB 38.944 - 354 I N 122.255 - 355 T HN 9.267 - 355 T HA 4.372 - 355 T C 175.921 - 355 T CA 62.250 - 355 T CB 67.719 - 355 T N 120.554 - 356 K HN 7.530 - 356 K HA 4.509 - 356 K C 173.781 - 356 K CA 56.957 - 356 K CB 36.678 - 356 K CG 27.186 - 356 K N 121.653 - 357 T HN 8.272 - 357 T HA 4.841 - 357 T C 172.912 - 357 T CA 61.936 - 357 T CB 69.399 - 357 T N 118.697 - 358 L HN 8.967 - 358 L HA 4.770 - 358 L C 176.255 - 358 L CA 53.129 - 358 L CB 46.156 - 358 L CG 29.038 - 358 L N 127.259 - 359 K HN 8.191 - 359 K HA 5.084 - 359 K C 180.250 - 359 K CA 54.222 - 359 K CB 32.014 - 359 K CG 26.736 - 359 K N 119.470 - 360 S HN 8.450 - 360 S HA 4.303 - 360 S C 173.015 - 360 S CA 61.211 - 360 S CB 61.751 - 360 S N 118.912 - 361 N HN 6.979 - 361 N HA 4.205 - 361 N C 177.938 - 361 N CA 51.721 - 361 N CB 38.442 - 361 N N 114.092 - 362 S HN 7.185 - 362 S HA 4.840 - 362 S C 176.635 - 362 S CA 62.539 - 362 S CB 61.937 - 362 S N 114.386 - 363 W HN 7.435 - 363 W HA 4.176 - 363 W C 175.960 - 363 W CA 57.904 - 363 W CB 27.529 - 363 W N 122.026 - -S2 -4 0.877077784232 V -5 0.878259496371 W -9 0.880633724827 Y -10 0.894792541742 I -12 0.928601058075 Y -13 0.913353223734 R -14 0.896745083419 I -15 0.883752790007 N -16 0.874321746909 N -17 0.821156333768 Y -18 0.790888184614 T -19 0.769353751532 P -20 0.7899092022 D -22 0.82952689382 N -23 0.864147576556 R -24 0.891981972463 E -25 0.909259510581 D -26 0.906461134075 V -27 0.900908094568 D -28 0.870003943202 Y -29 0.860159202236 A -30 0.852219080644 I -31 0.866404384076 R -32 0.876464011081 K -33 0.886326337776 A -34 0.898290604697 F -35 0.890211199065 Q -36 0.887209569504 V -37 0.872603287411 W -39 0.884574557137 N -40 0.906908221979 V -44 0.874600020844 K -45 0.881243538748 F -46 0.877447983423 S -47 0.844564685761 K -49 0.787909858681 N -50 0.801066827404 T -51 0.811229295747 G -54 0.867921924724 D -55 0.875466366221 I -56 0.892124941859 L -57 0.896878700903 V -58 0.90026007515 V -59 0.896815548996 F -60 0.893692492865 A -61 0.878002390023 R -62 0.847539761985 G -63 0.807337829118 A -64 0.767853036204 H -65 0.729400540534 G -67 0.759087664654 D -69 0.812082738457 A -70 0.806638486957 F -71 0.812077033913 D -72 0.833741066616 G -73 0.847379749498 K -74 0.855855398854 G -75 0.812758752876 G -76 0.814988880715 I -77 0.817465348109 L -78 0.864268269275 A -79 0.871171832139 H -80 0.866170039832 A -81 0.853929416624 F -82 0.845240680641 G -83 0.832629124804 P -84 0.808999560894 G -85 0.750040342808 S -86 0.748926463336 G -88 0.84462059135 G -89 0.874440501083 G -90 0.899227039847 D -91 0.911088694068 A -92 0.919094840315 H -93 0.901736445365 F -94 0.892708765973 D -95 0.873383052741 E -96 0.866452649064 D -97 0.862493599693 E -98 0.876938741526 F -99 0.897253238956 W -100 0.900770623155 T -101 0.890976196666 T -102 0.8652953773 H -103 0.841442904861 S -104 0.826697911302 G -105 0.824111298071 G -106 0.843928451959 T -107 0.85768676371 N -108 0.881423871323 L -110 0.896635745771 L -111 0.895038879087 T -112 0.892926902808 A -113 0.897589638915 V -114 0.886097681592 H -115 0.884738539861 A -116 0.887870118399 I -117 0.906150855937 G -119 0.867191378649 S -120 0.807459142607 L -121 0.745502529157 G -122 0.685198506846 L -142 0.788131905333 N -143 0.80369042112 T -144 0.821544020308 F -145 0.817997828122 R -146 0.765120939101 L -147 0.718964282731 S -156 0.773426038003 S -158 0.772662441381 Y -159 0.761618979469 G -177 0.889225510688 L -178 0.909875645951 C -179 0.872017955705 D -180 0.833258871379 P -182 0.838849266427 L -183 0.861248706475 S -184 0.868651773147 F -185 0.8802637691 D -186 0.890308784261 A -187 0.884109896785 V -188 0.840645818716 T -189 0.784104929368 T -190 0.742684751593 V -192 0.789692606439 N -193 0.8368643512 K -194 0.849280722336 I -195 0.863944113989 F -196 0.864907553441 F -197 0.874971229046 F -198 0.87335092032 K -199 0.875276994512 D -200 0.876017215349 R -201 0.88887764126 F -202 0.906468084457 F -203 0.914816220956 W -204 0.914043790597 L -205 0.895518989621 K -206 0.848115554063 V -207 0.817161135487 S -208 0.788885583424 E -209 0.784573537407 R -210 0.767387378421 P -212 0.810837501333 T -213 0.844467133001 S -214 0.846416532727 V -215 0.851980051727 N -216 0.860075603306 L -217 0.869035520697 I -218 0.838920034048 S -219 0.822073173969 S -220 0.801367604514 L -221 0.815866059106 W -222 0.813671622388 P -224 0.845521915607 L -225 0.853659085894 P -226 0.838879754908 S -227 0.810738114894 G -228 0.816481755674 I -229 0.843419675175 E -230 0.897309741181 A -231 0.920932562425 A -232 0.907382440962 Y -234 0.861719521823 I -235 0.865504047064 E -236 0.841267238565 A -237 0.845344163197 R -238 0.845588664343 N -239 0.879463113887 Q -240 0.894643421285 V -241 0.895031046218 F -242 0.880900662841 L -243 0.867693247236 F -244 0.852540680437 K -245 0.860844457954 D -246 0.872831810329 D -247 0.898748219095 K -248 0.901885961643 Y -249 0.890453112895 W -250 0.883105967496 L -251 0.878496221527 I -252 0.887472996732 S -253 0.887174354053 N -254 0.878658070666 L -255 0.831159060849 R -256 0.771929465275 P -257 0.748646046699 E -260 0.84081182176 Y -261 0.858708106637 P -262 0.863386399117 K -263 0.855848089788 S -264 0.8356802112 I -275 0.905425341028 K -276 0.8967545671 I -277 0.899969665084 D -278 0.915916353163 A -279 0.927106416432 A -280 0.921997734425 V -281 0.896464027256 F -282 0.865945540269 N -283 0.851190984351 P -284 0.866397624325 R -285 0.901501688818 F -287 0.934970464199 R -288 0.914599198076 T -289 0.883862704095 Y -290 0.85175144742 F -291 0.827262893299 F -292 0.820196261513 V -294 0.87867032251 N -295 0.911351525422 Q -296 0.911138346033 Y -297 0.879477273892 W -299 0.833439502814 Y -300 0.823265009223 D -301 0.821415926487 E -303 0.853667531397 R -304 0.868687059445 Q -305 0.860076067475 M -306 0.806457219177 M -307 0.764544350908 D -308 0.731520916978 P -309 0.748505701321 G -310 0.783675992881 Y -311 0.831277590764 P -312 0.863655927771 K -313 0.873094626856 L -314 0.874791840223 I -315 0.862683631412 T -316 0.849241229863 K -317 0.838811459813 N -318 0.832993427448 F -319 0.842292569184 Q -320 0.861366372031 G -321 0.88848894408 I -322 0.897975257385 G -323 0.89481006712 P -324 0.887582229981 K -326 0.91072407309 D -327 0.93199623637 A -328 0.942759272176 V -329 0.928352784104 F -330 0.891461065568 Y -331 0.836135208859 S -332 0.817494979518 K -333 0.834410236181 N -334 0.886079691692 K -335 0.915207678595 Y -336 0.9086426259 Y -337 0.85635330958 Y -338 0.826651708911 F -339 0.810710821786 F -340 0.824863718575 Q -341 0.827362004586 G -342 0.842697433275 S -343 0.866525051938 N -344 0.884043998867 Q -345 0.8854876504 F -346 0.874048083456 E -347 0.861818911713 Y -348 0.817835545484 D -349 0.74376489294 F -350 0.731255432577 L -351 0.764205462711 L -352 0.847340729195 Q -353 0.862139630443 R -354 0.823241277136 I -355 0.798053810137 T -356 0.799922438057 K -357 0.839625814389 T -358 0.869394451822 L -359 0.887496821965 K -360 0.893087564373 S -361 0.894900204049 N -362 0.886037898716 S -363 0.880090092717 W - -pH -6.50 diff --git a/train_model/shifts/15597.tab b/train_model/shifts/15597.tab deleted file mode 100644 index 775fc1e..0000000 --- a/train_model/shifts/15597.tab +++ /dev/null @@ -1,988 +0,0 @@ -REMARK 20 N HN 8.404 26.440 14.929 -REMARK 20 N HA 4.719 26.440 14.929 -REMARK 20 N CA 51.684 26.440 14.929 -REMARK 20 N CB 35.910 26.440 14.929 -REMARK 20 N N 126.730 26.440 14.929 -REMARK 58 Q HN 8.103 24.640 14.929 -REMARK 58 Q HA 4.544 24.640 14.929 -REMARK 58 Q CA 55.760 24.640 14.929 -REMARK 58 Q CB 30.160 24.640 14.929 -REMARK 58 Q CG 35.050 24.640 14.929 -REMARK 58 Q N 119.660 24.640 14.929 -REMARK 79 E HN 8.245 24.293 14.929 -REMARK 79 E HA 4.123 24.293 14.929 -REMARK 79 E CA 57.088 24.293 14.929 -REMARK 79 E CB 30.028 24.293 14.929 -REMARK 79 E CG 36.407 24.293 14.929 -REMARK 79 E N 119.780 24.293 14.929 -REMARK 80 E HN 8.177 24.030 14.929 -REMARK 80 E HA 4.159 24.030 14.929 -REMARK 80 E CA 56.933 24.030 14.929 -REMARK 80 E CB 30.461 24.030 14.929 -REMARK 80 E CG 36.411 24.030 14.929 -REMARK 80 E N 120.776 24.030 14.929 -REMARK 81 I HN 8.151 24.823 14.929 -REMARK 81 I HA 4.010 24.823 14.929 -REMARK 81 I CA 61.220 24.823 14.929 -REMARK 81 I CB 38.315 24.823 14.929 -REMARK 81 I N 121.720 24.823 14.929 -REMARK 82 K HN 8.304 26.830 14.929 -REMARK 82 K HA 4.133 26.830 14.929 -REMARK 82 K CA 57.197 26.830 14.929 -REMARK 82 K CB 32.954 26.830 14.929 -REMARK 82 K CG 24.961 26.830 14.929 -REMARK 82 K N 124.680 26.830 14.929 - -DATA SEQUENCE GMGSSIFDFE VLDADHKPYN LVQHKGSPLL IYNVASKcGY TKGGYETATT -DATA SEQUENCE LYNKYKSQGF TVLAFPSNQF GGQEPGNEEE IKEFVcTKFK AEFPIMAKIN -DATA SEQUENCE VNGENAHPLY EYMKKTKPGI LATKAIKWNF TSFLIDRDGV PVERFSPGAS -DATA SEQUENCE VKDIEEKLIP LLGSARL -DATA SEQUENCE VKDIEEKLIP LLGSARL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 4 S HN 8.630 - 4 S HA 4.585 - 4 S CA 58.060 - 4 S CB 64.676 - 4 S N 116.593 - 5 S HN 7.626 - 5 S HA 4.631 - 5 S CA 58.060 - 5 S CB 66.110 - 5 S N 115.300 - 6 I HN 9.369 - 6 I HA 3.786 - 6 I CA 64.676 - 6 I CB 38.213 - 6 I N 112.710 - 7 F HN 7.431 - 7 F HA 4.399 - 7 F CA 58.348 - 7 F CB 36.770 - 7 F N 114.801 - 8 D HN 7.175 - 8 D HA 4.184 - 8 D CA 54.896 - 8 D CB 40.227 - 8 D N 119.282 - 9 F HN 7.265 - 9 F HA 4.639 - 9 F CA 57.773 - 9 F CB 41.952 - 9 F N 117.870 - 10 E HN 8.826 - 10 E HA 4.650 - 10 E CA 55.760 - 10 E CB 31.597 - 10 E CG 37.063 - 10 E N 121.720 - 11 V HN 9.401 - 11 V HA 4.952 - 11 V CA 59.499 - 11 V CB 36.487 - 11 V N 120.050 - 12 L HN 8.762 - 12 L HA 4.893 - 12 L CA 52.595 - 12 L CB 43.679 - 12 L CG 26.708 - 12 L N 122.490 - 13 D HN 9.540 - 13 D HA 4.686 - 13 D CA 52.883 - 13 D CB 41.090 - 13 D N 123.010 - 14 A HN 8.158 - 14 A HA 3.457 - 14 A CA 54.896 - 14 A CB 18.654 - 14 A N 118.386 - 15 D HN 8.223 - 15 D HA 4.682 - 15 D CA 54.033 - 15 D CB 41.089 - 15 D N 117.360 - 16 H HN 8.815 - 16 H HA 3.736 - 16 H CA 58.636 - 16 H CB 25.845 - 16 H N 113.750 - 17 K HN 8.349 - 17 K HA 4.793 - 17 K CA 52.880 - 17 K CB 32.460 - 17 K CG 24.690 - 17 K N 119.780 - 18 P HA 4.425 - 18 P CA 64.101 - 18 P CB 31.598 - 18 P CG 28.146 - 19 Y HN 9.452 - 19 Y HA 4.552 - 19 Y CA 57.198 - 19 Y CB 41.090 - 19 Y N 128.790 - 21 L HN 8.597 - 21 L HA 4.241 - 21 L CA 57.773 - 21 L CB 43.966 - 21 L CG 27.030 - 21 L N 130.200 - 22 V HN 8.154 - 22 V HA 3.483 - 22 V CA 63.813 - 22 V CB 31.511 - 22 V N 113.890 - 23 Q HN 7.299 - 23 Q HA 4.033 - 23 Q CA 57.485 - 23 Q CB 27.860 - 23 Q CG 31.310 - 23 Q N 121.720 - 24 H HN 7.850 - 24 H HA 4.617 - 24 H CA 55.184 - 24 H CB 29.296 - 24 H N 117.888 - 25 K HN 7.276 - 25 K HA 4.063 - 25 K CA 58.061 - 25 K CB 31.885 - 25 K CG 24.982 - 25 K N 120.700 - 26 G HN 8.660 - 26 G HA2 3.903 - 26 G HA3 4.774 - 26 G CA 45.117 - 26 G N 116.850 - 27 S HN 8.365 - 27 S HA 5.030 - 27 S CA 56.330 - 27 S CB 64.960 - 27 S N 117.888 - 28 P HA 4.811 - 28 P CA 62.375 - 28 P CB 33.036 - 28 P CG 28.507 - 29 L HN 8.418 - 29 L HA 4.965 - 29 L CA 55.184 - 29 L CB 45.412 - 29 L CG 27.570 - 29 L N 114.400 - 30 L HN 7.939 - 30 L HA 5.356 - 30 L CA 53.460 - 30 L CB 48.000 - 30 L CG 27.283 - 30 L N 122.369 - 31 I HN 8.959 - 31 I HA 4.917 - 31 I CA 60.946 - 31 I CB 40.227 - 31 I N 123.395 - 32 Y HN 9.242 - 32 Y HA 5.323 - 32 Y CA 57.480 - 32 Y CB 43.053 - 32 Y N 127.120 - 33 N HN 8.623 - 33 N HA 5.933 - 33 N CA 51.700 - 33 N CB 38.500 - 33 N N 115.550 - 34 V HN 8.055 - 34 V HA 4.134 - 34 V CA 58.350 - 34 V CB 34.670 - 34 V N 124.940 - 35 A HN 7.510 - 35 A HA 4.577 - 35 A CA 52.300 - 35 A CB 19.800 - 35 A N 123.650 - 36 S HN 7.813 - 36 S HA 4.241 - 36 S CA 59.500 - 36 S CB 63.240 - 36 S N 116.070 - 37 K CA 59.341 - 37 K CB 32.507 - 37 K CG 24.933 - 38 c HN 7.756 - 38 c HA 4.562 - 38 c CA 55.760 - 38 c CB 42.580 - 38 c N 119.588 - 40 Y HA 4.705 - 40 Y CA 58.350 - 40 Y CB 41.380 - 41 T HN 7.814 - 41 T HA 4.497 - 41 T CA 64.100 - 41 T CB 68.990 - 41 T N 114.580 - 42 K HN 8.244 - 42 K HA 4.104 - 42 K CA 57.345 - 42 K CB 32.346 - 42 K N 117.480 - 43 G HN 8.739 - 43 G HA2 4.021 - 43 G HA3 3.791 - 43 G CA 46.260 - 43 G N 110.550 - 44 G HN 7.930 - 44 G HA2 2.982 - 44 G HA3 3.585 - 44 G CA 46.550 - 44 G N 110.410 - 45 Y HN 7.731 - 45 Y HA 3.894 - 45 Y CA 61.230 - 45 Y CB 38.213 - 45 Y N 119.030 - 46 E HN 8.421 - 46 E HA 3.915 - 46 E CA 60.235 - 46 E CB 29.100 - 46 E CG 37.060 - 46 E N 122.128 - 47 T HN 8.282 - 47 T HA 3.567 - 47 T CA 66.700 - 47 T CB 68.450 - 47 T N 120.310 - 48 A HN 8.030 - 48 A HA 3.786 - 48 A CA 55.748 - 48 A CB 19.197 - 48 A N 122.750 - 49 T HN 8.356 - 49 T HA 3.904 - 49 T CA 67.482 - 49 T CB 69.000 - 49 T N 112.600 - 50 T HN 8.502 - 50 T HA 3.884 - 50 T CA 66.975 - 50 T CB 68.260 - 50 T N 119.280 - 51 L HN 8.276 - 51 L HA 3.837 - 51 L CA 58.339 - 51 L CB 42.580 - 51 L CG 27.000 - 51 L N 120.570 - 52 Y HN 8.804 - 52 Y HA 4.259 - 52 Y CA 62.080 - 52 Y CB 38.756 - 52 Y N 118.770 - 53 N HN 8.631 - 53 N HA 4.100 - 53 N CA 56.163 - 53 N CB 38.332 - 53 N N 114.403 - 54 K HN 8.103 - 54 K HA 3.776 - 54 K CA 59.500 - 54 K CB 33.948 - 54 K CG 25.260 - 54 K N 119.660 - 55 Y HN 7.688 - 55 Y HA 4.817 - 55 Y CA 58.908 - 55 Y CB 39.232 - 55 Y N 112.090 - 56 K HN 8.661 - 56 K HA 4.809 - 56 K CA 59.500 - 56 K CB 30.150 - 56 K CG 23.260 - 56 K N 123.910 - 57 S HN 8.864 - 57 S HA 4.247 - 57 S CA 60.600 - 57 S CB 62.270 - 57 S N 117.260 - 59 G HN 8.050 - 59 G HA2 4.602 - 59 G HA3 3.834 - 59 G CA 45.100 - 59 G N 107.720 - 60 F HN 6.969 - 60 F HA 4.884 - 60 F CA 57.198 - 60 F CB 41.642 - 60 F N 118.640 - 61 T HN 6.512 - 61 T HA 4.179 - 61 T CA 60.916 - 61 T CB 70.430 - 61 T N 119.540 - 62 V HN 6.840 - 62 V HA 4.624 - 62 V CA 59.499 - 62 V CB 34.760 - 62 V N 122.750 - 63 L HN 8.168 - 63 L HA 4.808 - 63 L CA 52.595 - 63 L CB 46.041 - 63 L CG 27.000 - 63 L N 120.690 - 64 A HN 8.059 - 64 A HA 5.423 - 64 A CA 49.430 - 64 A CB 22.312 - 64 A N 121.771 - 65 F HN 9.450 - 65 F HA 4.534 - 65 F CA 54.722 - 65 F CB 39.940 - 65 F N 121.980 - 66 P HA 4.623 - 66 P CA 61.220 - 66 P CB 31.844 - 66 P CG 27.842 - 67 S HN 8.476 - 67 S HA 5.005 - 67 S CA 57.485 - 67 S CB 67.000 - 67 S N 113.009 - 68 N HN 8.633 - 68 N HA 4.746 - 68 N CA 52.880 - 68 N CB 40.510 - 68 N N 117.870 - 69 Q HA 3.963 - 69 Q CA 57.500 - 69 Q CB 29.580 - 70 F HN 8.301 - 70 F HA 4.610 - 70 F CA 56.620 - 70 F CB 38.500 - 71 G HN 8.286 - 71 G HA2 4.130 - 71 G CA 45.434 - 71 G N 109.780 - 72 G HN 8.494 - 72 G HA2 4.092 - 72 G CA 45.277 - 72 G N 109.100 - 73 Q HN 8.421 - 73 Q HA 4.294 - 73 Q CA 55.470 - 73 Q CB 29.512 - 73 Q CG 33.899 - 73 Q N 119.920 - 74 E HN 8.569 - 74 E HA 4.428 - 74 E CA 54.320 - 74 E CB 29.523 - 74 E CG 36.200 - 74 E N 123.390 - 75 P HA 4.244 - 75 P CA 63.526 - 75 P CB 31.976 - 75 P CG 27.570 - 76 G HN 8.647 - 76 G HA2 4.035 - 76 G CA 45.163 - 76 G N 109.640 - 77 N HN 8.339 - 77 N HA 4.673 - 77 N CA 53.118 - 77 N CB 39.204 - 77 N N 118.770 - 78 E HN 8.782 - 78 E HA 4.076 - 78 E CA 57.611 - 78 E CB 30.150 - 78 E CG 36.481 - 78 E N 121.210 - 83 E HN 8.289 - 83 E HA 4.114 - 83 E CA 56.711 - 83 E CB 30.205 - 83 E CG 36.259 - 83 E N 119.800 - 84 F HN 8.170 - 84 F HA 4.522 - 84 F CA 57.600 - 84 F CB 39.655 - 84 F N 120.830 - 85 V HN 8.091 - 85 V HA 3.954 - 85 V CA 62.168 - 85 V CB 32.840 - 85 V N 122.240 - 86 c HN 8.428 - 86 c HA 4.489 - 86 c CA 56.500 - 86 c CB 42.670 - 86 c N 123.460 - 87 T HN 8.105 - 87 T HA 4.226 - 87 T CA 62.090 - 87 T CB 69.848 - 87 T N 114.740 - 88 K HN 8.296 - 88 K HA 4.126 - 88 K CA 56.526 - 88 K CB 32.918 - 88 K CG 24.963 - 88 K N 123.780 - 89 F HN 8.261 - 89 F HA 4.164 - 89 F CA 58.340 - 89 F CB 39.650 - 89 F N 123.010 - 90 K HN 7.788 - 90 K HA 4.088 - 90 K CA 54.900 - 90 K CB 33.600 - 90 K CG 24.110 - 90 K N 126.730 - 91 A HN 7.848 - 91 A HA 3.983 - 91 A CA 51.210 - 91 A CB 19.800 - 91 A N 124.940 - 92 E HN 8.654 - 92 E HA 4.013 - 92 E CA 56.814 - 92 E CB 30.766 - 92 E CG 37.200 - 92 E N 117.490 - 93 F HN 6.016 - 93 F HA 4.494 - 93 F CA 52.405 - 93 F CB 36.488 - 93 F N 115.430 - 94 P HA 4.028 - 94 P CA 64.629 - 94 P CB 32.895 - 94 P CG 27.860 - 95 I HN 7.699 - 95 I HA 4.481 - 95 I CA 59.256 - 95 I CB 39.070 - 95 I N 122.110 - 96 M HN 8.225 - 96 M HA 4.441 - 96 M CA 52.692 - 96 M CB 32.460 - 96 M CG 34.760 - 96 M N 124.420 - 97 A HN 7.398 - 97 A HA 3.910 - 97 A CA 52.656 - 97 A CB 18.326 - 97 A N 118.386 - 98 K HN 8.158 - 98 K HA 4.387 - 98 K CA 56.330 - 98 K CB 32.750 - 98 K CG 24.690 - 98 K N 118.375 - 99 I HN 8.831 - 99 I HA 4.745 - 99 I CA 59.500 - 99 I CB 43.970 - 99 I N 118.000 - 100 N HN 8.928 - 100 N HA 4.961 - 100 N CA 52.590 - 100 N CB 38.780 - 100 N N 118.260 - 101 V HA 3.903 - 101 V CA 60.940 - 101 V CB 32.460 - 102 N HN 8.432 - 102 N HA 4.682 - 102 N CA 51.150 - 102 N CB 43.100 - 102 N N 123.458 - 103 G HN 8.229 - 103 G HA2 3.885 - 103 G HA3 4.293 - 103 G CA 44.540 - 103 G N 110.930 - 104 E HN 8.984 - 104 E HA 3.880 - 104 E CA 58.630 - 104 E CB 29.342 - 104 E CG 35.910 - 104 E N 119.790 - 105 N HN 8.780 - 105 N HA 4.813 - 105 N CA 51.730 - 105 N CB 38.500 - 105 N N 116.840 - 106 A HN 7.171 - 106 A HA 3.411 - 106 A CA 52.022 - 106 A CB 18.650 - 106 A N 121.672 - 107 H HN 8.457 - 107 H HA 4.385 - 107 H CA 56.620 - 107 H CB 32.750 - 107 H N 124.680 - 108 P HA 3.939 - 108 P CA 65.250 - 108 P CB 32.170 - 108 P CG 27.574 - 109 L HN 11.166 - 109 L HA 2.882 - 109 L CA 58.352 - 109 L CB 41.950 - 109 L CG 27.620 - 109 L N 123.337 - 110 Y HN 7.366 - 110 Y HA 3.272 - 110 Y CA 63.704 - 110 Y CB 38.633 - 110 Y N 117.888 - 111 E HN 7.839 - 111 E HA 4.018 - 111 E CA 59.310 - 111 E CB 29.290 - 111 E CG 36.038 - 111 E N 118.884 - 112 Y HN 7.529 - 112 Y HA 4.081 - 112 Y CA 60.458 - 112 Y CB 38.433 - 112 Y N 118.640 - 113 M HN 8.005 - 113 M HA 2.706 - 113 M CA 61.220 - 113 M CB 31.020 - 113 M CG 30.150 - 113 M N 121.590 - 114 K HN 8.372 - 114 K HA 3.576 - 114 K CA 59.200 - 114 K N 115.110 - 115 K HN 7.114 - 115 K HA 3.735 - 115 K CA 57.485 - 115 K CB 32.186 - 115 K CG 24.889 - 115 K N 112.350 - 116 T HN 7.368 - 116 T HA 3.602 - 116 T CA 66.110 - 116 T CB 68.100 - 116 T N 116.070 - 117 K HN 7.879 - 117 K HA 4.680 - 117 K CA 50.580 - 117 K N 118.710 - 118 P HA 4.656 - 118 P CA 62.900 - 118 P CB 34.180 - 118 P CG 24.815 - 119 G HN 8.505 - 119 G HA2 3.967 - 119 G CA 45.502 - 119 G N 110.390 - 120 I HN 8.000 - 120 I HA 4.068 - 120 I CA 62.090 - 120 I CB 38.500 - 120 I N 121.460 - 121 L HA 4.142 - 121 L CA 54.900 - 121 L CB 40.230 - 121 L CG 27.850 - 122 A HN 8.172 - 122 A HA 3.786 - 122 A CA 53.740 - 122 A CB 17.500 - 122 A N 119.020 - 123 T HN 7.364 - 123 T HA 4.334 - 123 T CA 60.300 - 123 T CB 70.100 - 123 T N 109.516 - 125 A HN 7.410 - 125 A HA 3.935 - 125 A CA 53.170 - 125 A CB 18.940 - 126 I HA 4.125 - 126 I CA 59.790 - 126 I CB 36.480 - 127 K HA 4.046 - 127 K CA 55.880 - 127 K CB 33.040 - 127 K CG 24.400 - 128 W CB 33.900 - 129 N HN 8.623 - 129 N HA 4.205 - 129 N CA 52.880 - 129 N CB 40.500 - 129 N N 115.550 - 130 F HA 4.493 - 130 F CA 62.088 - 130 F CB 35.050 - 131 T HN 7.862 - 131 T HA 4.153 - 131 T CA 65.540 - 131 T CB 68.990 - 131 T N 121.330 - 132 S HN 8.245 - 132 S HA 5.431 - 132 S CA 56.330 - 132 S CB 65.820 - 132 S N 124.100 - 133 F HN 8.528 - 133 F HA 5.267 - 133 F CA 56.066 - 133 F CB 43.680 - 133 F N 115.550 - 134 L HN 8.740 - 134 L HA 4.985 - 134 L CA 53.776 - 134 L CB 44.830 - 134 L CG 27.280 - 134 L N 125.190 - 135 I HN 9.800 - 135 I HA 4.409 - 135 I CA 57.780 - 135 I CB 37.070 - 135 I N 130.720 - 136 D HN 8.548 - 136 D HA 4.475 - 136 D CA 52.834 - 136 D CB 41.380 - 136 D N 124.062 - 137 R HN 8.517 - 137 R HA 3.724 - 137 R CA 58.975 - 137 R CB 29.870 - 137 R CG 28.410 - 137 R N 113.110 - 138 D HN 8.578 - 138 D HA 4.882 - 138 D CA 54.320 - 138 D CB 42.345 - 138 D N 118.640 - 139 G HN 8.374 - 139 G HA2 3.429 - 139 G HA3 4.346 - 139 G CA 47.488 - 139 G N 107.590 - 140 V HN 8.668 - 140 V HA 4.680 - 140 V CA 59.788 - 140 V CB 33.348 - 140 V N 125.450 - 141 P HA 4.825 - 141 P CA 62.350 - 141 P CB 31.250 - 141 P CG 28.430 - 142 V HN 9.541 - 142 V HA 4.354 - 142 V CA 61.510 - 142 V CB 33.838 - 142 V N 117.880 - 143 E HN 7.504 - 143 E HA 4.419 - 143 E CA 55.041 - 143 E CB 33.884 - 143 E CG 35.078 - 143 E N 117.230 - 144 R HN 8.928 - 144 R HA 4.560 - 144 R CA 54.034 - 144 R CB 33.030 - 144 R CG 25.270 - 144 R N 125.830 - 145 F HN 9.696 - 145 F HA 4.751 - 145 F CA 57.204 - 145 F CB 39.993 - 145 F N 127.510 - 146 S HN 8.923 - 146 S HA 4.667 - 146 S CA 56.900 - 146 S CB 63.240 - 146 S N 118.378 - 147 P HA 4.573 - 147 P CA 63.520 - 147 P CB 33.030 - 147 P CG 26.710 - 148 G HN 8.650 - 148 G HA2 4.045 - 148 G HA3 3.715 - 148 G CA 44.540 - 148 G N 107.720 - 149 A HN 7.426 - 149 A HA 4.257 - 149 A CA 52.590 - 149 A CB 18.890 - 149 A N 124.290 - 150 S HN 9.223 - 150 S HA 4.436 - 150 S CA 56.421 - 150 S CB 66.110 - 150 S N 120.570 - 151 V HN 8.503 - 151 V HA 3.247 - 151 V CA 67.321 - 151 V CB 31.890 - 151 V N 118.130 - 152 K HN 7.962 - 152 K HA 4.076 - 152 K CA 59.210 - 152 K CB 32.299 - 152 K CG 24.690 - 152 K N 117.895 - 153 D HN 7.934 - 153 D HA 4.132 - 153 D CA 57.218 - 153 D CB 40.521 - 153 D N 119.790 - 154 I HN 7.538 - 154 I HA 3.261 - 154 I CA 64.364 - 154 I CB 37.350 - 154 I N 118.640 - 155 E HN 9.213 - 155 E HA 3.492 - 155 E CA 60.640 - 155 E CB 29.844 - 155 E CG 38.548 - 155 E N 121.330 - 156 E HN 7.161 - 156 E HA 3.857 - 156 E CA 59.200 - 156 E CB 29.723 - 156 E CG 36.407 - 156 E N 112.860 - 157 K HN 7.163 - 157 K HA 4.368 - 157 K CA 55.124 - 157 K CB 33.599 - 157 K CG 25.260 - 157 K N 112.815 - 158 L HN 8.721 - 158 L HA 3.964 - 158 L CA 57.480 - 158 L CB 43.931 - 158 L CG 27.000 - 158 L N 121.174 - 159 I HN 8.565 - 159 I HA 3.490 - 159 I CA 67.609 - 159 I CB 35.330 - 159 I N 118.499 - 160 P HA 4.304 - 160 P CA 65.220 - 160 P CB 31.600 - 160 P CG 27.990 - 161 L HN 7.438 - 161 L HA 4.218 - 161 L CA 55.755 - 161 L CB 42.530 - 161 L CG 28.800 - 161 L N 115.050 - 162 L HN 7.834 - 162 L HA 4.090 - 162 L CA 55.874 - 162 L CB 42.084 - 162 L CG 26.400 - 162 L N 119.030 - 163 G HN 8.177 - 163 G HA2 4.081 - 163 G CA 45.512 - 163 G N 106.820 - 164 S HN 8.154 - 164 S HA 4.364 - 164 S CA 58.217 - 164 S CB 64.086 - 164 S N 115.040 - 165 A HN 8.397 - 165 A HA 4.222 - 165 A CA 52.501 - 165 A CB 19.371 - 165 A N 125.555 - 166 R HN 8.201 - 166 R HA 4.257 - 166 R CA 55.853 - 166 R CB 30.461 - 166 R CG 27.110 - 166 R N 120.776 - 167 L HN 8.002 - 167 L HA 4.079 - 167 L CA 56.612 - 167 L CB 43.376 - 167 L CG 27.110 - 167 L N 129.820 - -S2 -4 0.736935571681 S -5 0.773430539925 S -6 0.852147172929 I -7 0.852398357407 F -8 0.827098319794 D -9 0.816681152149 F -10 0.839920490158 E -11 0.876168326829 V -12 0.884283282035 L -13 0.852471328688 D -14 0.855210734494 A -15 0.85569122539 D -16 0.882356149935 H -17 0.845066713873 K -18 0.819275562797 P -19 0.807407526365 Y -21 0.845799003618 L -22 0.82772427815 V -23 0.797098046811 Q -24 0.772623294981 H -25 0.777557429269 K -26 0.793375409603 G -27 0.816858103183 S -28 0.847383532003 P -29 0.879130170998 L -30 0.902507443644 L -31 0.904995495074 I -32 0.908115334255 Y -33 0.90358220172 N -34 0.875955238949 V -35 0.824986193318 A -36 0.809995303468 S -37 0.821425328239 K -38 0.845973574462 C -40 0.764743189199 Y -41 0.733955091052 T -42 0.743175369301 K -43 0.785281949568 G -44 0.840220762222 G -45 0.887127295807 Y -46 0.915879131793 E -47 0.928108915088 T -48 0.928377669725 A -49 0.927126673165 T -50 0.918866299947 T -51 0.90865231933 L -52 0.898903309891 Y -53 0.889365428599 N -54 0.8810991749 K -55 0.868671692311 Y -56 0.856392258085 K -57 0.823219647972 S -59 0.764913137056 G -60 0.786759217592 F -61 0.830534833833 T -62 0.886842851751 V -63 0.908171810281 L -64 0.908638669069 A -65 0.878151974903 F -66 0.844118409869 P -67 0.80521727455 S -68 0.74816827938 N -69 0.697886596458 Q -70 0.626767373522 F -71 0.525844323285 G -72 0.440784845971 G -73 0.383484827249 Q -74 0.384287770945 E -75 0.365288134527 P -76 0.405531664324 G -77 0.46993015957 N -78 0.617652149967 E -83 0.559612873054 E -84 0.588843387625 F -85 0.643643003207 V -86 0.724280651144 C -87 0.609902557284 T -88 0.587630487468 K -89 0.596475700279 F -90 0.711507222631 K -91 0.778599520623 A -92 0.816886168429 E -93 0.858748703999 F -94 0.845435341464 P -95 0.832671846304 I -96 0.78893816019 M -97 0.793028654921 A -98 0.787243487883 K -99 0.819808164478 I -100 0.803517337278 N -101 0.80066234205 V -102 0.794518521648 N -103 0.802908061647 G -104 0.822038128136 E -105 0.840251263111 N -106 0.872892539791 A -107 0.897893208824 H -108 0.919792909703 P -109 0.93518644152 L -110 0.933142022487 Y -111 0.92882999564 E -112 0.927115009811 Y -113 0.934789410227 M -114 0.934304478291 K -115 0.929981027185 K -116 0.917616866877 T -117 0.874346840774 K -118 0.743356721387 P -119 0.631006605789 G -120 0.618325641096 I -121 0.678340973359 L -122 0.771784113343 A -123 0.754257362937 T -125 0.73077791667 A -126 0.76270747246 I -127 0.776855439683 K -128 0.806041289616 W -129 0.830631751071 N -130 0.878869910701 F -131 0.90335218838 T -132 0.91823564034 S -133 0.919058495115 F -134 0.90645434882 L -135 0.896813602641 I -136 0.864629620997 D -137 0.85994422745 R -138 0.845065300498 D -139 0.85643140532 G -140 0.846957642274 V -141 0.842448640037 P -142 0.836864567318 V -143 0.831998031268 E -144 0.807277062869 R -145 0.71641656033 F -146 0.615506273362 S -147 0.540649195272 P -148 0.563462307425 G -149 0.657973918153 A -150 0.803717938727 S -151 0.893856758377 V -152 0.911910537353 K -153 0.921871924484 D -154 0.924649864326 I -155 0.925831289039 E -156 0.909241215116 E -157 0.905792557296 K -158 0.905025552471 L -159 0.911317658767 I -160 0.839043660719 P -161 0.738275726867 L -162 0.603478291985 L -163 0.465436709876 G -164 0.366515703964 S -165 0.395312824508 A -166 0.50050115015 R -167 0.655778073089 L - -pH -6.80 diff --git a/train_model/shifts/15602.tab b/train_model/shifts/15602.tab deleted file mode 100644 index 639117d..0000000 --- a/train_model/shifts/15602.tab +++ /dev/null @@ -1,944 +0,0 @@ - -DATA SEQUENCE GHMKLEKALK AQNDLIWNIK DELKKVCSTN DLKELLIFNK QQVPSGESAI -DATA SEQUENCE LDRVADGMVF GALLPCEECS GQLVFKSDAY YCTGDVTAWT KCMVKTQTPN -DATA SEQUENCE RKEWVTPKEF REISYLKKLK VKKQDRIFPP ETSASVAATP PPST - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 4 K HN 8.590 - 4 K HA 4.266 - 4 K C 178.067 - 4 K CA 58.100 - 4 K CB 32.700 - 4 K N 122.627 - 5 L HN 8.300 - 5 L HA 4.306 - 5 L C 178.067 - 5 L CA 57.300 - 5 L CB 42.000 - 5 L N 123.427 - 6 E HN 8.630 - 6 E HA 4.036 - 6 E C 179.167 - 6 E CA 59.900 - 6 E CB 29.400 - 6 E N 118.927 - 7 K HN 7.980 - 7 K HA 4.156 - 7 K C 178.867 - 7 K CA 59.400 - 7 K CB 32.500 - 7 K N 119.527 - 8 A HN 8.100 - 8 A HA 4.266 - 8 A C 180.767 - 8 A CA 55.000 - 8 A CB 18.500 - 8 A N 123.727 - 9 L HN 8.660 - 9 L HA 3.996 - 9 L C 179.567 - 9 L CA 58.000 - 9 L CB 41.900 - 9 L N 121.727 - 10 K HN 7.800 - 10 K HA 4.126 - 10 K CA 59.200 - 10 K CB 32.400 - 10 K N 120.127 - 11 A HN 7.960 - 11 A HA 4.276 - 11 A C 180.667 - 11 A CA 55.000 - 11 A CB 17.900 - 11 A N 120.027 - 12 Q HN 7.990 - 12 Q HA 4.186 - 12 Q C 176.867 - 12 Q CA 59.400 - 12 Q CB 31.100 - 12 Q N 119.927 - 13 N HN 8.590 - 13 N HA 4.526 - 13 N C 178.467 - 13 N CA 56.000 - 13 N CB 37.700 - 13 N N 119.127 - 14 D HN 8.790 - 14 D HA 4.566 - 14 D C 177.967 - 14 D CA 57.400 - 14 D CB 40.200 - 14 D N 121.927 - 15 L HN 7.820 - 15 L HA 4.276 - 15 L C 178.267 - 15 L CA 58.500 - 15 L CB 41.600 - 15 L N 123.027 - 16 I HN 8.070 - 16 I HA 3.456 - 16 I C 177.667 - 16 I CA 65.100 - 16 I CB 37.600 - 16 I N 118.327 - 17 W HN 8.390 - 17 W HA 4.056 - 17 W C 178.567 - 17 W CA 62.000 - 17 W CB 29.100 - 17 W N 119.527 - 18 N HN 8.420 - 18 N HA 4.386 - 18 N C 177.767 - 18 N CA 56.800 - 18 N CB 38.600 - 18 N N 118.227 - 19 I HN 8.390 - 19 I HA 3.716 - 19 I C 177.467 - 19 I CA 64.800 - 19 I CB 37.500 - 19 I N 120.827 - 20 K HN 8.210 - 20 K HA 3.746 - 20 K C 177.767 - 20 K CA 61.400 - 20 K CB 32.300 - 20 K N 118.727 - 21 D HN 7.930 - 21 D HA 4.136 - 21 D C 178.367 - 21 D CA 57.500 - 21 D CB 41.800 - 21 D N 117.727 - 22 E HN 7.850 - 22 E HA 4.106 - 22 E C 179.667 - 22 E CA 59.200 - 22 E CB 29.400 - 22 E N 118.027 - 23 L HN 8.800 - 23 L HA 3.976 - 23 L C 178.967 - 23 L CA 58.100 - 23 L CB 42.800 - 23 L N 119.127 - 24 K HN 7.790 - 24 K HA 4.176 - 24 K C 178.067 - 24 K CA 58.300 - 24 K CB 32.500 - 24 K N 115.227 - 25 K HN 7.360 - 25 K HA 4.256 - 25 K C 178.667 - 25 K CA 58.500 - 25 K CB 33.800 - 25 K N 116.127 - 26 V HN 7.570 - 26 V HA 4.546 - 26 V C 178.567 - 26 V CA 62.200 - 26 V CB 33.900 - 26 V N 109.727 - 27 C HN 8.260 - 27 C HA 5.006 - 27 C C 174.167 - 27 C CA 58.600 - 27 C CB 30.700 - 27 C N 118.927 - 28 S HN 9.310 - 28 S HA 4.816 - 28 S C 175.567 - 28 S CA 56.500 - 28 S CB 65.800 - 28 S N 119.027 - 29 T HN 8.980 - 29 T HA 4.206 - 29 T C 176.467 - 29 T CA 67.500 - 29 T CB 68.000 - 29 T N 118.027 - 30 N HN 8.470 - 30 N HA 4.456 - 30 N C 177.467 - 30 N CA 57.000 - 30 N CB 38.200 - 30 N N 119.127 - 31 D HN 7.980 - 31 D HA 4.486 - 31 D C 178.167 - 31 D CA 57.700 - 31 D CB 40.800 - 31 D N 120.827 - 32 L HN 7.780 - 32 L HA 4.096 - 32 L C 178.967 - 32 L CA 58.000 - 32 L CB 41.800 - 32 L N 117.627 - 33 K HN 8.240 - 33 K HA 3.946 - 33 K C 178.367 - 33 K CA 61.100 - 33 K CB 32.600 - 33 K N 117.827 - 34 E HN 8.050 - 34 E HA 4.106 - 34 E C 179.767 - 34 E CA 59.500 - 34 E CB 29.000 - 34 E N 116.927 - 35 L HN 8.040 - 35 L HA 3.956 - 35 L CA 58.500 - 35 L CB 42.100 - 35 L CG 26.280 - 35 L N 119.827 - 36 L HN 7.830 - 36 L HA 4.106 - 36 L C 179.067 - 36 L CA 58.900 - 36 L CB 40.600 - 36 L CG 27.250 - 36 L N 119.527 - 37 I HN 8.520 - 37 I HA 3.816 - 37 I C 181.367 - 37 I CA 65.500 - 37 I CB 38.700 - 37 I N 121.327 - 38 F HN 8.870 - 38 F HA 4.196 - 38 F C 175.967 - 38 F CA 61.500 - 38 F CB 39.400 - 38 F N 123.127 - 39 N HN 7.100 - 39 N HA 4.316 - 39 N C 173.467 - 39 N CA 54.100 - 39 N CB 40.000 - 39 N N 113.127 - 40 K HN 8.320 - 40 K HA 4.056 - 40 K C 175.367 - 40 K CA 56.900 - 40 K CB 28.200 - 40 K N 117.827 - 41 Q HN 8.350 - 41 Q HA 4.776 - 41 Q C 175.867 - 41 Q CA 52.300 - 41 Q CB 31.600 - 41 Q N 116.327 - 42 Q HN 8.160 - 42 Q HA 4.176 - 42 Q C 175.667 - 42 Q CA 56.000 - 42 Q CB 29.700 - 42 Q CG 34.300 - 42 Q N 120.827 - 43 V HN 8.610 - 43 V HA 2.156 - 43 V CA 59.700 - 43 V CB 32.800 - 43 V N 123.527 - 45 S HN 7.600 - 45 S C 175.467 - 45 S CA 59.200 - 45 S CB 63.800 - 46 G HN 8.240 - 46 G HA2 4.210 - 46 G HA3 4.000 - 46 G C 173.767 - 46 G CA 44.900 - 46 G N 111.627 - 47 E HN 8.820 - 47 E HA 3.946 - 47 E C 178.467 - 47 E CA 60.600 - 47 E CB 29.800 - 47 E N 124.127 - 48 S HN 8.690 - 48 S HA 4.236 - 48 S C 175.967 - 48 S CA 62.200 - 48 S CB 61.400 - 48 S N 114.227 - 49 A HN 7.590 - 49 A HA 4.426 - 49 A C 179.767 - 49 A CA 54.800 - 49 A CB 18.800 - 49 A N 124.427 - 50 I HN 7.980 - 50 I HA 3.386 - 50 I C 177.167 - 50 I CA 66.600 - 50 I CB 38.500 - 50 I N 119.127 - 51 L HN 7.840 - 51 L HA 3.956 - 51 L C 178.267 - 51 L CA 58.600 - 51 L CB 42.300 - 51 L N 118.527 - 52 D HN 8.100 - 52 D HA 4.346 - 52 D C 179.467 - 52 D CA 58.200 - 52 D CB 41.000 - 52 D N 117.427 - 53 R HN 8.260 - 53 R HA 4.326 - 53 R C 180.367 - 53 R CA 59.100 - 53 R CB 30.500 - 53 R N 118.327 - 54 V HN 8.480 - 54 V HA 3.566 - 54 V C 175.967 - 54 V CA 66.900 - 54 V CB 31.500 - 54 V N 121.727 - 55 A HN 8.200 - 55 A HA 3.676 - 55 A C 177.567 - 55 A CA 56.000 - 55 A CB 18.500 - 55 A N 120.627 - 56 D HN 7.560 - 56 D HA 4.186 - 56 D C 176.867 - 56 D CA 57.300 - 56 D CB 43.300 - 56 D N 113.727 - 57 G HN 7.520 - 57 G HA2 3.810 - 57 G HA3 3.050 - 57 G C 175.167 - 57 G CA 46.400 - 57 G N 105.227 - 58 M HN 7.710 - 58 M HA 2.906 - 58 M C 177.567 - 58 M CA 58.800 - 58 M CB 33.000 - 58 M N 117.627 - 59 V HN 7.340 - 59 V HA 3.446 - 59 V C 176.067 - 59 V CA 65.300 - 59 V CB 32.400 - 59 V N 115.227 - 60 F HN 7.830 - 60 F HA 4.946 - 60 F C 175.967 - 60 F CA 58.300 - 60 F CB 39.300 - 60 F N 114.327 - 61 G HN 7.910 - 61 G HA2 4.700 - 61 G HA3 4.090 - 61 G C 174.967 - 61 G CA 44.200 - 61 G N 108.327 - 62 A HN 8.380 - 62 A HA 4.866 - 62 A C 176.867 - 62 A CA 51.700 - 62 A CB 20.000 - 62 A N 124.127 - 63 L HN 8.400 - 63 L HA 4.216 - 63 L C 178.067 - 63 L CA 56.400 - 63 L CB 43.200 - 63 L CG 27.300 - 63 L N 125.327 - 64 L HN 7.720 - 64 L HA 4.686 - 64 L CA 53.200 - 64 L CB 40.000 - 64 L N 122.927 - 65 P HA 4.486 - 65 P C 175.367 - 65 P CA 62.700 - 65 P CB 31.900 - 66 C HN 9.020 - 66 C HA 3.986 - 66 C C 178.567 - 66 C CA 60.500 - 66 C CB 31.800 - 66 C N 125.127 - 67 E HN 8.880 - 67 E HA 4.116 - 67 E C 176.867 - 67 E CA 58.700 - 67 E CB 30.500 - 67 E N 129.127 - 68 E HN 9.540 - 68 E HA 4.456 - 68 E C 178.267 - 68 E CA 58.100 - 68 E CB 30.300 - 68 E N 120.627 - 69 C HN 8.480 - 69 C HA 5.156 - 69 C C 177.267 - 69 C CA 57.000 - 69 C CB 33.400 - 69 C N 118.927 - 70 S HN 7.950 - 70 S HA 4.376 - 70 S C 173.267 - 70 S CA 61.400 - 70 S CB 62.700 - 70 S N 116.927 - 71 G HN 9.990 - 71 G HA2 4.040 - 71 G HA3 3.430 - 71 G C 170.967 - 71 G CA 43.400 - 71 G N 116.527 - 72 Q HN 8.200 - 72 Q HA 4.546 - 72 Q C 176.767 - 72 Q CA 53.600 - 72 Q CB 31.100 - 72 Q N 116.827 - 73 L HN 10.000 - 73 L HA 5.166 - 73 L C 178.167 - 73 L CA 56.100 - 73 L CB 43.700 - 73 L N 133.427 - 74 V HN 9.220 - 74 V HA 4.546 - 74 V C 174.967 - 74 V CA 60.900 - 74 V CB 36.200 - 74 V N 118.027 - 75 F HN 9.100 - 75 F HA 3.976 - 75 F C 174.667 - 75 F CA 59.500 - 75 F CB 38.800 - 75 F N 127.727 - 76 K HN 8.000 - 76 K HA 4.256 - 76 K C 175.067 - 76 K CA 55.200 - 76 K CB 33.200 - 76 K N 129.327 - 77 S HN 6.560 - 77 S HA 3.706 - 77 S C 174.067 - 77 S CA 63.800 - 77 S CB 62.000 - 77 S N 111.327 - 78 D HN 9.340 - 78 D HA 4.836 - 78 D C 174.767 - 78 D CA 53.400 - 78 D CB 41.300 - 78 D N 119.527 - 79 A HN 7.520 - 79 A HA 3.756 - 79 A C 174.567 - 79 A CA 51.800 - 79 A CB 20.200 - 79 A N 117.727 - 80 Y HN 8.450 - 80 Y HA 5.156 - 80 Y C 174.467 - 80 Y CA 58.400 - 80 Y CB 39.300 - 80 Y N 116.127 - 81 Y HN 9.190 - 81 Y HA 5.096 - 81 Y C 175.567 - 81 Y CA 56.400 - 81 Y CB 41.000 - 81 Y N 121.627 - 82 C HN 8.540 - 82 C HA 4.466 - 82 C CA 62.100 - 82 C CB 31.000 - 82 C N 124.427 - 83 T HN 7.800 - 83 T C 175.867 - 83 T CA 62.000 - 83 T CB 70.800 - 83 T N 118.027 - 84 G HN 10.460 - 84 G HA2 4.560 - 84 G HA3 4.160 - 84 G C 173.067 - 84 G CA 45.300 - 84 G N 120.027 - 85 D HN 8.200 - 85 D HA 5.116 - 85 D C 175.467 - 85 D CA 53.900 - 85 D CB 42.800 - 85 D N 118.927 - 86 V HN 8.340 - 86 V HA 3.956 - 86 V C 176.967 - 86 V CA 65.300 - 86 V CB 32.400 - 86 V N 123.427 - 87 T HN 7.960 - 87 T HA 4.496 - 87 T C 174.167 - 87 T CA 59.800 - 87 T CB 72.500 - 87 T N 109.127 - 88 A HN 8.340 - 88 A HA 4.036 - 88 A C 176.967 - 88 A CA 53.800 - 88 A CB 17.800 - 88 A N 120.327 - 89 W HN 7.730 - 89 W HA 4.836 - 89 W C 175.567 - 89 W CA 57.500 - 89 W CB 30.200 - 89 W N 114.327 - 90 T HN 7.340 - 90 T HA 4.656 - 90 T C 173.067 - 90 T CA 61.300 - 90 T CB 71.200 - 90 T N 116.127 - 91 K HN 8.590 - 91 K HA 4.686 - 91 K C 175.867 - 91 K CA 55.100 - 91 K CB 32.700 - 91 K N 126.427 - 92 C HN 8.280 - 92 C HA 4.056 - 92 C C 176.167 - 92 C CA 61.300 - 92 C CB 31.600 - 92 C N 124.327 - 93 M HN 8.480 - 93 M HA 4.996 - 93 M C 176.967 - 93 M CA 54.300 - 93 M CB 32.100 - 93 M CG 32.100 - 93 M N 125.227 - 94 V HN 8.690 - 94 V HA 3.756 - 94 V C 175.367 - 94 V CA 66.300 - 94 V CB 31.600 - 95 K HN 7.850 - 95 K HA 5.026 - 95 K C 175.067 - 95 K CA 54.600 - 95 K CB 35.000 - 95 K CG 24.200 - 95 K N 127.327 - 96 T HN 9.180 - 96 T HA 4.776 - 96 T C 173.067 - 96 T CA 59.600 - 96 T CB 68.400 - 96 T N 117.227 - 97 Q HN 9.050 - 97 Q HA 4.346 - 97 Q C 176.167 - 97 Q CA 56.600 - 97 Q CB 28.800 - 97 Q N 125.927 - 98 T HN 8.860 - 98 T HA 4.746 - 98 T CA 57.400 - 98 T CB 69.100 - 98 T N 111.427 - 99 P C 175.967 - 100 N HN 8.420 - 100 N HA 4.756 - 100 N C 175.967 - 100 N CA 53.600 - 100 N CB 38.800 - 100 N N 118.627 - 101 R HN 8.620 - 101 R HA 5.356 - 101 R C 175.167 - 101 R CG 28.000 - 101 R N 122.427 - 102 K HN 9.160 - 102 K HA 4.856 - 102 K C 174.867 - 102 K CA 54.100 - 102 K CB 35.600 - 102 K N 118.927 - 103 E HN 8.560 - 103 E HA 4.266 - 103 E C 176.767 - 103 E CA 57.800 - 103 E CB 29.500 - 103 E N 119.727 - 104 W HN 9.140 - 104 W HA 4.326 - 104 W C 175.967 - 104 W CA 57.900 - 104 W CB 29.400 - 104 W N 126.027 - 105 V HN 8.580 - 105 V HA 4.536 - 105 V C 174.367 - 105 V CA 60.600 - 105 V CB 35.000 - 105 V N 128.027 - 106 T HN 8.430 - 106 T HA 4.546 - 106 T CA 59.000 - 106 T CB 70.000 - 106 T N 119.727 - 107 P C 176.767 - 108 K HN 8.550 - 108 K HA 3.986 - 108 K C 177.467 - 108 K CA 59.000 - 108 K CB 32.400 - 108 K CG 26.000 - 108 K N 122.627 - 109 E HN 8.870 - 109 E HA 4.136 - 109 E C 176.467 - 109 E CA 57.900 - 109 E CB 28.400 - 109 E N 116.427 - 110 F HN 7.660 - 110 F HA 4.546 - 110 F C 175.567 - 110 F CA 58.000 - 110 F CB 39.800 - 110 F N 120.227 - 111 R HN 7.600 - 111 R HA 4.056 - 111 R C 175.867 - 111 R CA 57.500 - 111 R CB 30.400 - 111 R N 122.427 - 112 E HN 8.030 - 112 E HA 4.336 - 112 E C 176.867 - 112 E CA 56.700 - 112 E CB 29.700 - 112 E N 118.027 - 113 I HN 7.860 - 113 I HA 4.256 - 113 I C 177.467 - 113 I CA 61.000 - 113 I CB 37.600 - 113 I N 121.927 - 114 S HN 9.180 - 114 S HA 3.946 - 114 S C 176.867 - 114 S CA 62.500 - 114 S CB 62.500 - 114 S N 124.027 - 115 Y HN 8.300 - 115 Y HA 4.186 - 115 Y C 176.867 - 115 Y CA 61.300 - 115 Y CB 39.100 - 115 Y N 120.327 - 116 L HN 7.260 - 116 L HA 4.096 - 116 L C 178.867 - 116 L CA 56.600 - 116 L CB 41.500 - 116 L N 115.327 - 117 K HN 7.870 - 117 K HA 4.126 - 117 K C 178.067 - 117 K CA 58.600 - 117 K CB 32.400 - 117 K N 119.427 - 118 K HN 7.580 - 118 K HA 4.206 - 118 K C 176.867 - 118 K CA 57.100 - 118 K CB 32.600 - 118 K N 116.527 - 119 L HN 7.330 - 119 L HA 4.216 - 119 L C 176.767 - 119 L CA 55.500 - 119 L CB 42.100 - 119 L N 120.027 - 120 K HN 8.010 - 120 K HA 4.346 - 120 K C 176.167 - 120 K CA 56.400 - 120 K CB 32.600 - 120 K N 121.527 - 121 V HN 7.910 - 121 V HA 4.176 - 121 V C 175.667 - 121 V CA 61.900 - 121 V CB 33.400 - 121 V N 119.727 - 122 K HN 8.260 - 122 K HA 4.416 - 122 K C 177.167 - 122 K CA 55.800 - 122 K CB 33.600 - 122 K N 124.927 - 123 K HN 8.250 - 123 K HA 4.406 - 123 K C 175.967 - 123 K CA 56.800 - 123 K CB 32.700 - 123 K N 123.227 - 124 Q HN 8.620 - 124 Q HA 4.716 - 124 Q C 173.667 - 124 Q CA 54.600 - 124 Q CB 31.800 - 124 Q CG 33.000 - 124 Q N 122.627 - 125 D HN 8.270 - 125 D HA 5.006 - 125 D C 175.867 - 125 D CA 53.300 - 125 D CB 42.400 - 126 R HN 8.340 - 126 R HA 3.556 - 126 R C 175.067 - 126 R CA 56.600 - 126 R CB 30.300 - 126 R N 124.127 - 127 I HN 8.810 - 127 I HA 4.166 - 127 I C 174.967 - 127 I CA 60.600 - 127 I CB 39.200 - 127 I N 127.327 - 128 F HN 8.690 - 128 F HA 4.886 - 128 F CA 55.800 - 128 F CB 40.400 - 128 F N 125.027 - 130 P C 176.967 - 131 E HN 8.660 - 131 E HA 4.386 - 131 E C 176.867 - 131 E CA 56.900 - 131 E CB 30.200 - 131 E N 120.627 - 132 T HN 8.260 - 132 T HA 4.466 - 132 T C 174.667 - 132 T CA 61.900 - 132 T CB 69.900 - 132 T N 114.827 - 133 S HN 8.330 - 133 S HA 4.496 - 133 S C 174.267 - 133 S CA 58.400 - 133 S CB 63.800 - 133 S N 117.927 - 134 A HN 8.330 - 134 A HA 4.416 - 134 A C 177.767 - 134 A CA 52.700 - 134 A CB 19.500 - 134 A N 125.927 - 135 S HN 8.250 - 135 S HA 4.526 - 135 S C 174.567 - 135 S CA 58.400 - 135 S CB 63.800 - 135 S N 115.027 - 136 V HN 8.050 - 136 V HA 4.206 - 136 V C 175.767 - 136 V CA 62.200 - 136 V CB 32.900 - 136 V N 121.527 - 137 A HN 8.290 - 137 A HA 4.366 - 137 A C 177.167 - 137 A CA 52.300 - 137 A CB 19.400 - 137 A N 127.227 - 138 A HN 8.240 - 138 A HA 4.416 - 138 A C 177.567 - 138 A CA 52.300 - 138 A CB 19.500 - 138 A N 123.427 - 139 T HN 8.150 - 139 T HA 4.626 - 139 T CA 59.800 - 139 T CB 69.800 - 139 T N 116.327 - 142 P C 176.867 - 142 P CA 63.000 - 142 P CB 32.300 - 143 S HN 8.450 - 143 S HA 4.556 - 143 S C 173.967 - 143 S CA 58.300 - 143 S CB 64.000 - 143 S N 116.627 - 144 T HN 7.800 - 144 T HA 4.226 - 144 T CA 63.000 - 144 T CB 70.800 - 144 T N 120.827 - -S2 -4 0.737444784422 K -5 0.770709905965 L -6 0.841768489983 E -7 0.860493441866 K -8 0.863757937818 A -9 0.859485070313 L -10 0.858367357335 K -11 0.859320741497 A -12 0.862376456954 Q -13 0.865645475276 N -14 0.87102224766 D -15 0.876513217381 L -16 0.890991204309 I -17 0.898639806614 W -18 0.899509662614 N -19 0.901765561359 I -20 0.909887784061 K -21 0.915872073495 D -22 0.901516972612 E -23 0.879782757263 L -24 0.864120868621 K -25 0.854510407145 K -26 0.844360139135 V -27 0.841362468037 C -28 0.853516644264 S -29 0.880161913703 T -30 0.893182900034 N -31 0.897461224526 D -32 0.892970277945 L -33 0.89770579584 K -34 0.89831960343 E -35 0.901452600287 L -36 0.897462716559 L -37 0.896363385155 I -38 0.875010237713 F -39 0.86161028522 N -40 0.819243481612 K -41 0.827680757055 Q -42 0.827623324348 Q -43 0.867631235044 V -45 0.813423792941 S -46 0.805084023261 G -47 0.855126870815 E -48 0.87302569204 S -49 0.882930380564 A -50 0.893170452347 I -51 0.903302812176 L -52 0.911975578852 D -53 0.901256142102 R -54 0.89920938724 V -55 0.894552606057 A -56 0.902400935549 D -57 0.899287800747 G -58 0.899582301125 M -59 0.87729658639 V -60 0.849493068474 F -61 0.817380537942 G -62 0.785517917734 A -63 0.755663910445 L -64 0.769218585917 L -65 0.807178121481 P -66 0.864268553374 C -67 0.870189944378 E -68 0.865409032098 E -69 0.86644541474 C -70 0.869064758606 S -71 0.879432446539 G -72 0.875950898087 Q -73 0.881692253608 L -74 0.867292939847 V -75 0.870197564872 F -76 0.857582775753 K -77 0.867926788961 S -78 0.845460335328 D -79 0.849498862556 A -80 0.838324259285 Y -81 0.8343463461 Y -82 0.822081460721 C -83 0.804849570619 T -84 0.808159543076 G -85 0.794655019992 D -86 0.793528959141 V -87 0.778335490012 T -88 0.774920381236 A -89 0.779196726882 W -90 0.806002274182 T -91 0.833635551797 K -92 0.856360807921 C -93 0.859241038674 M -94 0.869220705445 V -95 0.860748127749 K -96 0.841339121408 T -97 0.788363475979 Q -98 0.743926866153 T -99 0.732856401197 P -100 0.768186849166 N -101 0.823348343617 R -102 0.842037334294 K -103 0.828933230199 E -104 0.812405561597 W -105 0.812342610721 V -106 0.80129672265 T -107 0.79289968194 P -108 0.764742186409 K -109 0.734411199204 E -110 0.652160497272 F -111 0.618155442684 R -112 0.648143968682 E -113 0.746899065051 I -114 0.845130992063 S -115 0.854462080241 Y -116 0.833670741993 L -117 0.776692821383 K -118 0.691585806737 K -119 0.605250476684 L -120 0.530448126477 K -121 0.497392020596 V -122 0.539229700267 K -123 0.620336231189 K -124 0.737427825888 Q -125 0.762025009688 D -126 0.750449482188 R -127 0.659430010446 I -128 0.536361553512 F -130 0.374904201318 P -131 0.312825503598 E -132 0.223684389084 T -133 0.168194051205 S -134 0.164306490525 A -135 0.202283090297 S -136 0.249772759621 V -137 0.296412298665 A -138 0.360610101695 A -139 0.448396839063 T -142 0.379286836492 P -143 0.308578751524 S -144 0.265639705125 T - -pH -6.00 diff --git a/train_model/shifts/15643.tab b/train_model/shifts/15643.tab deleted file mode 100644 index eb29f34..0000000 --- a/train_model/shifts/15643.tab +++ /dev/null @@ -1,1598 +0,0 @@ -REMARK 217 H HN 7.735 47.413 27.449 -REMARK 217 H C 172.156 47.413 27.449 -REMARK 217 H CA 53.780 47.413 27.449 -REMARK 217 H CB 28.883 47.413 27.449 -REMARK 217 H N 119.043 47.413 27.449 -REMARK 218 P CA 65.693 51.677 27.449 -REMARK 219 Q HN 8.586 51.140 27.449 -REMARK 219 Q C 178.870 51.140 27.449 -REMARK 219 Q CA 59.534 51.140 27.449 -REMARK 219 Q N 121.054 51.140 27.449 -REMARK 220 E HN 8.854 44.683 27.449 -REMARK 220 E C 179.350 44.683 27.449 -REMARK 220 E CA 60.421 44.683 27.449 -REMARK 220 E CB 28.877 44.683 27.449 -REMARK 220 E N 122.051 44.683 27.449 -REMARK 233 E HN 7.736 49.520 27.449 -REMARK 233 E C 181.127 49.520 27.449 -REMARK 233 E CA 58.997 49.520 27.449 -REMARK 233 E CB 28.928 49.520 27.449 -REMARK 233 E N 119.215 49.520 27.449 -REMARK 234 R HN 6.834 57.653 27.449 -REMARK 234 R C 178.086 57.653 27.449 -REMARK 234 R CA 56.368 57.653 27.449 -REMARK 234 R CB 27.036 57.653 27.449 -REMARK 234 R N 119.215 57.653 27.449 -REMARK 235 E HN 7.397 59.673 27.449 -REMARK 235 E C 176.053 59.673 27.449 -REMARK 235 E CA 56.368 59.673 27.449 -REMARK 235 E CB 29.349 59.673 27.449 -REMARK 235 E N 118.097 59.673 27.449 -REMARK 236 G HN 7.240 61.987 27.449 -REMARK 236 G C 173.475 61.987 27.449 -REMARK 236 G CA 44.726 61.987 27.449 -REMARK 236 G N 105.034 61.987 27.449 -REMARK 237 H HN 7.023 63.360 27.449 -REMARK 237 H C 173.873 63.360 27.449 -REMARK 237 H CA 53.855 63.360 27.449 -REMARK 237 H CB 30.600 63.360 27.449 -REMARK 237 H N 120.246 63.360 27.449 -REMARK 238 H CA 56.629 65.513 27.449 -REMARK 238 H CB 29.802 65.513 27.449 -REMARK 239 T HN 8.040 65.293 27.449 -REMARK 239 T C 172.146 65.293 27.449 -REMARK 239 T CA 61.114 65.293 27.449 -REMARK 239 T CB 69.470 65.293 27.449 -REMARK 239 T N 122.652 65.293 27.449 -REMARK 240 S HN 8.672 61.227 27.449 -REMARK 240 S C 174.715 61.227 27.449 -REMARK 240 S CA 57.104 61.227 27.449 -REMARK 240 S CB 66.022 61.227 27.449 -REMARK 240 S N 118.183 61.227 27.449 -REMARK 241 A HN 9.185 57.737 27.449 -REMARK 241 A C 178.939 57.737 27.449 -REMARK 241 A CA 55.843 57.737 27.449 -REMARK 241 A CB 17.994 57.737 27.449 -REMARK 241 A N 126.004 57.737 27.449 -REMARK 242 E HN 8.664 56.510 27.449 -REMARK 242 E C 177.867 56.510 27.449 -REMARK 242 E CA 60.469 56.510 27.449 -REMARK 242 E CB 28.613 56.510 27.449 -REMARK 242 E N 116.808 56.510 27.449 -REMARK 243 D HN 7.657 46.657 27.449 -REMARK 243 D C 179.857 46.657 27.449 -REMARK 243 D CA 57.479 46.657 27.449 -REMARK 243 D CB 40.157 46.657 27.449 -REMARK 243 D N 120.246 46.657 27.449 -REMARK 267 R HN 8.722 48.930 27.449 -REMARK 267 R C 177.579 48.930 27.449 -REMARK 267 R CA 59.417 48.930 27.449 -REMARK 267 R CB 30.190 48.930 27.449 -REMARK 267 R N 119.988 48.930 27.449 -REMARK 268 A HN 7.448 52.727 27.449 -REMARK 268 A C 177.813 52.727 27.449 -REMARK 268 A CA 51.196 52.727 27.449 -REMARK 268 A CB 18.864 52.727 27.449 -REMARK 268 A N 119.558 52.727 27.449 -REMARK 269 L HN 7.556 53.980 27.449 -REMARK 269 L C 176.255 53.980 27.449 -REMARK 269 L CA 55.109 53.980 27.449 -REMARK 269 L CB 36.876 53.980 27.449 -REMARK 269 L N 117.925 53.980 27.449 -REMARK 270 R HN 8.272 48.490 27.449 -REMARK 270 R C 176.719 48.490 27.449 -REMARK 270 R CA 54.445 48.490 27.449 -REMARK 270 R CB 33.037 48.490 27.449 -REMARK 270 R N 117.324 48.490 27.449 -REMARK 286 R HN 7.849 46.953 27.449 -REMARK 286 R C 179.722 46.953 27.449 -REMARK 286 R CA 58.707 46.953 27.449 -REMARK 286 R CB 29.097 46.953 27.449 -REMARK 286 R N 117.668 46.953 27.449 -REMARK 287 A HN 7.193 50.463 27.449 -REMARK 287 A C 179.479 50.463 27.449 -REMARK 287 A CA 54.830 50.463 27.449 -REMARK 287 A CB 16.935 50.463 27.449 -REMARK 287 A N 122.910 50.463 27.449 -REMARK 288 H HN 7.290 54.217 27.449 -REMARK 288 H C 175.923 54.217 27.449 -REMARK 288 H CA 56.240 54.217 27.449 -REMARK 288 H CB 33.062 54.217 27.449 -REMARK 288 H N 114.058 54.217 27.449 -REMARK 289 G HN 7.866 54.833 27.449 -REMARK 289 G C 174.802 54.833 27.449 -REMARK 289 G CA 46.546 54.833 27.449 -REMARK 289 G N 110.660 54.833 27.449 -REMARK 290 I HN 8.003 50.830 27.449 -REMARK 290 I C 175.078 50.830 27.449 -REMARK 290 I CA 59.501 50.830 27.449 -REMARK 290 I CB 39.848 50.830 27.449 -REMARK 290 I N 121.449 50.830 27.449 -REMARK 291 A HN 8.508 45.510 27.449 -REMARK 291 A C 176.897 45.510 27.449 -REMARK 291 A CA 52.539 45.510 27.449 -REMARK 291 A CB 18.521 45.510 27.449 -REMARK 291 A N 131.480 45.510 27.449 -REMARK 307 S HN 7.718 52.327 27.449 -REMARK 307 S CA 60.784 52.327 27.449 -REMARK 307 S CB 63.202 52.327 27.449 -REMARK 307 S N 114.144 52.327 27.449 -REMARK 308 E HN 7.263 60.230 27.449 -REMARK 308 E CA 58.002 60.230 27.449 -REMARK 308 E CB 29.454 60.230 27.449 -REMARK 308 E N 120.246 60.230 27.449 - -DATA SEQUENCE MRGSHHHHHH GLVPRGSMKI TVLGCGALGQ LWLTALCKQG HEVQGWLRVP -DATA SEQUENCE QPYCSVNLVE TDGSIFNESL TANDPDFLAT SDLLLVTLKA WQVSDAVKSL -DATA SEQUENCE ASTLPVTTPI LLIHNGMGTI EELQNIQQPL LMGTTTHAAR RDGNVIIHVA -DATA SEQUENCE NGITHIGPAR QQDGDYSYLA DILQTVLPDV AWHNNIRAEL WRKLAVNCVI -DATA SEQUENCE NPLTAIWNCP NGELRHHPQE IMQICEEVAA VIEREGHHTS AEDLRDYVMQ -DATA SEQUENCE VIDATAENIS SMLQDIRALR HTEIDYINGF LLRRARAHGI AVPENTRLFE -DATA SEQUENCE MVKRKESEYE RIGTGLPRPW -DATA SEQUENCE MVKRKESEYE RIGTGLPRPW - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 20 I HN 9.374 - 20 I C 175.793 - 20 I CA 60.716 - 20 I CB 43.689 - 20 I N 126.692 - 21 T HN 7.835 - 21 T C 172.706 - 21 T CA 62.339 - 21 T CB 71.244 - 21 T N 121.191 - 22 V HN 9.015 - 22 V C 173.503 - 22 V CA 61.403 - 22 V CB 32.593 - 22 V N 130.458 - 23 L HN 8.994 - 23 L C 174.916 - 23 L CA 54.221 - 23 L CB 44.110 - 23 L N 128.283 - 24 G HN 9.028 - 24 G CA 44.650 - 24 G N 121.334 - 25 C HN 8.340 - 25 C CA 53.196 - 25 C N 123.289 - 26 G HN 7.988 - 26 G CA 43.163 - 26 G N 110.569 - 27 A C 178.163 - 27 A CA 56.033 - 27 A CB 18.189 - 28 L HN 8.437 - 28 L C 179.349 - 28 L CA 57.129 - 28 L CB 41.684 - 28 L N 115.758 - 29 G HN 7.664 - 29 G C 176.345 - 29 G CA 47.468 - 29 G N 107.956 - 30 Q HN 8.737 - 30 Q C 178.780 - 30 Q CA 60.774 - 30 Q CB 28.147 - 30 Q N 119.043 - 31 L HN 7.667 - 31 L C 177.725 - 31 L CA 58.496 - 31 L CB 40.948 - 31 L N 123.720 - 32 W HN 7.582 - 32 W C 178.662 - 32 W CA 61.554 - 32 W CB 28.728 - 32 W N 117.925 - 33 L HN 9.135 - 33 L C 178.488 - 33 L CA 59.156 - 33 L CB 42.964 - 33 L N 119.584 - 34 T HN 7.729 - 34 T C 175.444 - 34 T CA 66.922 - 34 T CB 68.335 - 34 T N 115.217 - 35 A HN 7.298 - 35 A C 181.232 - 35 A CA 55.162 - 35 A CB 18.733 - 35 A N 123.239 - 36 L HN 8.673 - 36 L C 179.089 - 36 L CA 58.275 - 36 L CB 43.140 - 36 L N 118.355 - 37 C HN 8.267 - 37 C C 180.063 - 37 C CA 63.316 - 37 C CB 27.168 - 37 C N 119.513 - 38 K HN 8.223 - 38 K C 178.423 - 38 K CA 59.755 - 38 K CB 32.679 - 38 K N 120.827 - 39 Q HN 7.077 - 39 Q C 175.793 - 39 Q CA 54.379 - 39 Q CB 28.926 - 39 Q N 114.488 - 40 G HN 7.729 - 40 G C 174.819 - 40 G CA 45.053 - 40 G N 106.640 - 41 H HN 7.314 - 41 H C 174.754 - 41 H CA 56.707 - 41 H CB 31.133 - 41 H N 119.816 - 42 E HN 8.646 - 42 E C 175.679 - 42 E CA 56.406 - 42 E CB 31.041 - 42 E N 123.899 - 43 V HN 8.260 - 43 V C 173.942 - 43 V CA 58.583 - 43 V CB 36.559 - 43 V N 118.589 - 44 Q HN 7.865 - 44 Q C 174.867 - 44 Q CA 53.145 - 44 Q CB 29.631 - 44 Q N 118.183 - 45 G HN 8.920 - 45 G C 172.627 - 45 G CA 42.938 - 45 G N 108.430 - 46 W HN 7.658 - 46 W C 174.607 - 46 W CA 57.886 - 46 W CB 29.812 - 46 W N 118.977 - 47 L HN 9.453 - 47 L C 177.628 - 47 L CA 57.922 - 47 L CB 44.726 - 47 L N 132.000 - 48 R HN 9.438 - 48 R CA 53.939 - 48 R N 109.675 - 50 P CA 64.242 - 51 Q HN 6.711 - 51 Q CA 52.974 - 51 Q N 119.277 - 52 P C 175.908 - 52 P CA 64.162 - 52 P CB 31.622 - 53 Y HN 6.779 - 53 Y C 173.881 - 53 Y CA 55.227 - 53 Y CB 41.363 - 53 Y N 111.815 - 54 C HN 8.988 - 54 C C 173.084 - 54 C CA 55.454 - 54 C CB 30.085 - 54 C N 117.637 - 55 S HN 8.728 - 55 S C 173.622 - 55 S CA 57.789 - 55 S CB 63.919 - 55 S N 122.931 - 56 V HN 8.533 - 56 V C 174.809 - 56 V CA 61.139 - 56 V CB 33.723 - 56 V N 128.823 - 57 N HN 8.190 - 57 N C 172.435 - 57 N CA 52.361 - 57 N CB 39.965 - 57 N N 127.246 - 58 L HN 9.023 - 58 L C 175.161 - 58 L CA 53.684 - 58 L CB 46.722 - 58 L N 127.680 - 59 V HN 9.318 - 59 V C 175.662 - 59 V CA 61.484 - 59 V CB 33.111 - 59 V N 128.556 - 60 E HN 8.870 - 60 E C 180.168 - 60 E CA 56.258 - 60 E N 127.379 - 61 T HN 9.560 - 61 T C 175.829 - 61 T CA 64.834 - 61 T CB 68.653 - 61 T N 114.488 - 62 D HN 7.512 - 62 D C 177.509 - 62 D CA 52.959 - 62 D CB 39.977 - 62 D N 118.183 - 63 G HN 8.112 - 63 G C 174.380 - 63 G CA 44.314 - 63 G N 109.675 - 64 S HN 8.157 - 64 S C 173.130 - 64 S CA 59.162 - 64 S CB 64.053 - 64 S N 118.530 - 65 I HN 8.326 - 65 I C 175.890 - 65 I CA 60.644 - 65 I CB 40.968 - 65 I N 121.236 - 66 F HN 9.172 - 66 F C 173.442 - 66 F CA 57.241 - 66 F CB 41.882 - 66 F N 131.562 - 67 N HN 8.281 - 67 N C 173.552 - 67 N CA 51.546 - 67 N CB 40.102 - 67 N N 126.853 - 68 E HN 8.135 - 68 E C 175.009 - 68 E CA 54.675 - 68 E CB 34.667 - 68 E N 122.637 - 69 S HN 8.816 - 69 S C 173.771 - 69 S CA 57.169 - 69 S CB 63.950 - 69 S N 119.526 - 70 L HN 8.313 - 70 L C 176.434 - 70 L CA 53.039 - 70 L CB 44.852 - 70 L N 127.743 - 71 T HN 8.531 - 71 T C 171.672 - 71 T CA 65.009 - 71 T CB 70.030 - 71 T N 118.871 - 72 A HN 7.280 - 72 A C 175.572 - 72 A CA 50.394 - 72 A CB 21.029 - 72 A N 123.936 - 73 N HN 7.321 - 73 N C 173.113 - 73 N CA 54.737 - 73 N CB 34.450 - 73 N N 110.412 - 74 D HN 8.871 - 74 D C 177.264 - 74 D CA 51.416 - 74 D CB 42.127 - 74 D N 119.812 - 75 P C 178.981 - 75 P CA 64.911 - 75 P CB 32.211 - 76 D HN 8.050 - 76 D C 178.470 - 76 D CA 57.293 - 76 D CB 40.261 - 76 D N 122.698 - 77 F HN 7.881 - 77 F C 180.711 - 77 F CA 58.944 - 77 F CB 38.124 - 77 F N 124.605 - 78 L HN 8.066 - 78 L C 178.102 - 78 L CA 58.237 - 78 L CB 42.171 - 78 L N 123.323 - 79 A HN 7.853 - 79 A C 177.605 - 79 A CA 54.023 - 79 A CB 19.086 - 79 A N 117.754 - 80 T HN 7.004 - 80 T C 174.323 - 80 T CA 59.343 - 80 T CB 69.217 - 80 T N 104.749 - 81 S HN 7.234 - 81 S C 173.107 - 81 S CA 61.275 - 81 S CB 65.028 - 81 S N 118.441 - 82 D HN 9.922 - 82 D C 175.332 - 82 D CA 55.739 - 82 D CB 43.661 - 82 D N 122.824 - 83 L HN 7.105 - 83 L C 173.507 - 83 L CA 54.740 - 83 L CB 45.959 - 83 L N 117.054 - 84 L HN 7.964 - 84 L C 172.914 - 84 L CA 53.283 - 84 L CB 43.822 - 84 L N 127.225 - 85 L HN 8.756 - 85 L C 174.451 - 85 L CA 53.963 - 85 L CB 44.891 - 85 L N 131.629 - 86 V HN 9.380 - 86 V C 175.252 - 86 V CA 62.342 - 86 V CB 32.981 - 86 V N 127.615 - 87 T HN 8.317 - 87 T C 174.131 - 87 T CA 60.189 - 87 T CB 68.625 - 87 T N 114.927 - 88 L HN 6.238 - 88 L C 177.221 - 88 L CA 53.380 - 88 L CB 44.502 - 88 L N 120.009 - 89 K HN 7.554 - 89 K C 180.128 - 89 K CA 55.004 - 89 K CB 32.503 - 89 K N 117.543 - 90 A HN 9.941 - 90 A CA 55.674 - 90 A CB 19.378 - 90 A N 122.540 - 91 W HN 6.156 - 91 W C 176.068 - 91 W CA 55.350 - 91 W CB 28.703 - 91 W N 106.550 - 92 Q HN 7.055 - 92 Q C 176.864 - 92 Q CA 55.102 - 92 Q CB 30.906 - 92 Q N 118.511 - 93 V HN 6.321 - 93 V C 176.848 - 93 V CA 67.442 - 93 V CB 32.687 - 93 V N 117.136 - 94 S HN 9.021 - 94 S C 176.904 - 94 S CA 62.842 - 94 S CB 61.845 - 94 S N 117.492 - 95 D HN 8.869 - 95 D C 178.950 - 95 D CA 57.375 - 95 D CB 40.503 - 95 D N 121.937 - 96 A HN 6.905 - 96 A C 180.247 - 96 A CA 54.771 - 96 A CB 19.556 - 96 A N 120.051 - 97 V HN 8.484 - 97 V C 178.262 - 97 V CA 67.337 - 97 V CB 31.320 - 97 V N 118.269 - 98 K HN 8.381 - 98 K C 179.350 - 98 K CA 60.459 - 98 K CB 32.072 - 98 K N 118.182 - 99 S HN 7.168 - 99 S C 175.716 - 99 S CA 60.844 - 99 S CB 63.422 - 99 S N 112.597 - 100 L HN 7.182 - 100 L C 179.110 - 100 L CA 56.078 - 100 L CB 41.894 - 100 L N 119.775 - 101 A HN 7.940 - 101 A C 177.303 - 101 A CA 55.297 - 101 A CB 18.399 - 101 A N 121.621 - 102 S HN 7.686 - 102 S C 175.380 - 102 S CA 59.793 - 102 S CB 63.107 - 102 S N 109.032 - 103 T HN 7.433 - 103 T C 174.051 - 103 T CA 63.447 - 103 T CB 69.515 - 103 T N 117.754 - 104 L HN 7.029 - 104 L CA 52.819 - 104 L CB 44.838 - 104 L N 124.285 - 105 P C 180.079 - 105 P CA 63.484 - 105 P CB 31.840 - 106 V HN 8.660 - 106 V C 175.241 - 106 V CA 65.048 - 106 V CB 31.835 - 106 V N 121.400 - 107 T HN 6.949 - 107 T C 175.387 - 107 T CA 60.406 - 107 T CB 69.450 - 107 T N 104.715 - 108 T HN 7.445 - 108 T C 169.948 - 108 T CA 61.915 - 108 T CB 70.111 - 108 T N 123.598 - 110 I HN 8.040 - 110 I CA 59.829 - 110 I N 121.054 - 111 L HN 8.647 - 111 L CA 52.388 - 111 L N 127.758 - 112 L HN 8.547 - 112 L CA 53.861 - 112 L N 127.844 - 113 I HN 8.524 - 113 I CA 62.849 - 113 I N 123.880 - 114 H HN 7.859 - 114 H CA 58.136 - 114 H N 127.930 - 115 N CA 53.018 - 116 G HN 8.939 - 116 G C 172.466 - 116 G CA 44.593 - 116 G N 108.980 - 117 M HN 9.006 - 117 M C 172.692 - 117 M CA 55.185 - 117 M CB 38.018 - 117 M N 118.058 - 118 G HN 8.068 - 118 G C 176.292 - 118 G CA 44.498 - 118 G N 104.030 - 119 T HN 7.780 - 119 T C 177.733 - 119 T CA 63.046 - 119 T CB 68.790 - 119 T N 111.430 - 120 I HN 7.537 - 120 I C 179.462 - 120 I CA 63.658 - 120 I CB 35.499 - 120 I N 122.137 - 121 E HN 8.801 - 121 E C 179.040 - 121 E CA 59.994 - 121 E CB 28.776 - 121 E N 120.590 - 122 E HN 7.036 - 122 E C 177.579 - 122 E CA 57.165 - 122 E CB 29.625 - 122 E N 117.839 - 123 L HN 7.405 - 123 L C 177.465 - 123 L CA 53.511 - 123 L CB 41.609 - 123 L N 120.418 - 124 Q HN 7.359 - 124 Q C 176.767 - 124 Q CA 58.768 - 124 Q CB 28.965 - 124 Q N 118.273 - 125 N C 175.796 - 125 N CA 53.159 - 125 N CB 38.230 - 126 I HN 7.344 - 126 I C 177.384 - 126 I CA 59.791 - 126 I CB 36.819 - 126 I N 121.793 - 127 Q HN 9.133 - 127 Q C 176.458 - 127 Q CA 57.160 - 127 Q CB 30.285 - 127 Q N 126.770 - 128 Q HN 7.763 - 128 Q C 172.968 - 128 Q CA 57.042 - 128 Q CB 25.287 - 128 Q N 122.650 - 129 P C 175.716 - 129 P CA 62.311 - 129 P CB 31.622 - 130 L HN 7.984 - 130 L C 174.948 - 130 L CA 53.252 - 130 L CB 45.696 - 130 L N 123.992 - 131 L HN 9.208 - 131 L C 174.820 - 131 L CA 52.987 - 131 L CB 45.255 - 131 L N 125.864 - 132 M HN 8.746 - 132 M C 174.737 - 132 M CA 53.057 - 132 M CB 36.152 - 132 M N 119.386 - 133 G HN 8.061 - 133 G C 171.750 - 133 G CA 44.965 - 133 G N 107.183 - 134 T HN 8.560 - 134 T C 171.912 - 134 T CA 59.871 - 134 T CB 69.922 - 134 T N 112.339 - 135 T HN 8.767 - 135 T CA 59.607 - 135 T CB 71.949 - 135 T N 119.558 - 136 T HN 8.746 - 136 T C 177.465 - 136 T CA 60.664 - 136 T CB 69.040 - 136 T N 115.275 - 137 H HN 7.920 - 137 H C 175.387 - 137 H CA 60.056 - 137 H CB 32.720 - 137 H N 123.512 - 138 A HN 8.438 - 138 A C 176.166 - 138 A CA 50.756 - 138 A CB 22.184 - 138 A N 123.666 - 139 A HN 8.717 - 139 A C 174.715 - 139 A CA 50.760 - 139 A CB 21.964 - 139 A N 126.984 - 140 R HN 8.797 - 140 R C 173.230 - 140 R CA 54.325 - 140 R CB 33.893 - 140 R N 119.988 - 141 R HN 8.719 - 141 R C 175.419 - 141 R CA 55.767 - 141 R CB 31.491 - 141 R N 124.845 - 142 D HN 9.104 - 142 D C 176.116 - 142 D CA 53.032 - 142 D CB 41.757 - 142 D N 130.266 - 143 G HN 8.740 - 143 G CA 46.524 - 143 G N 115.003 - 144 N C 174.456 - 144 N CA 53.356 - 144 N CB 38.915 - 145 V HN 7.653 - 145 V C 173.900 - 145 V CA 60.815 - 145 V CB 34.947 - 145 V N 118.785 - 146 I HN 8.753 - 146 I C 174.475 - 146 I CA 57.335 - 146 I CB 36.425 - 146 I N 123.885 - 147 I HN 9.168 - 147 I C 176.589 - 147 I CA 59.258 - 147 I CB 40.272 - 147 I N 126.176 - 148 H HN 8.999 - 148 H C 172.472 - 148 H CA 52.831 - 148 H CB 29.298 - 148 H N 127.465 - 149 V HN 8.235 - 149 V C 175.866 - 149 V CA 64.487 - 149 V CB 33.286 - 149 V N 129.074 - 150 A HN 7.504 - 150 A C 176.218 - 150 A CA 51.825 - 150 A CB 22.245 - 150 A N 118.669 - 151 N HN 8.215 - 151 N C 174.030 - 151 N CA 52.481 - 151 N CB 38.915 - 151 N N 119.902 - 152 G C 170.580 - 152 G CA 44.687 - 153 I HN 8.346 - 153 I C 175.105 - 153 I CA 58.521 - 153 I CB 42.039 - 153 I N 121.793 - 154 T HN 8.891 - 154 T C 172.824 - 154 T CA 61.455 - 154 T CB 70.003 - 154 T N 125.896 - 155 H HN 8.680 - 155 H C 175.254 - 155 H CA 55.057 - 155 H CB 32.503 - 155 H N 129.100 - 156 I HN 8.921 - 156 I C 173.640 - 156 I CA 58.777 - 156 I CB 43.149 - 156 I N 116.399 - 157 G HN 8.110 - 157 G C 170.098 - 157 G CA 44.407 - 157 G N 106.850 - 162 Q C 175.524 - 162 Q CA 55.920 - 162 Q CB 28.225 - 163 D HN 8.105 - 163 D C 176.689 - 163 D CA 55.687 - 163 D CB 42.302 - 163 D N 121.793 - 164 G HN 8.104 - 164 G C 172.771 - 164 G CA 44.506 - 164 G N 108.380 - 165 D HN 7.935 - 165 D C 176.260 - 165 D CA 53.417 - 165 D CB 40.988 - 165 D N 119.043 - 168 Y HN 7.381 - 168 Y C 177.381 - 168 Y CA 58.847 - 168 Y CB 35.982 - 168 Y N 121.656 - 169 L HN 7.096 - 169 L C 179.558 - 169 L CA 56.499 - 169 L CB 41.999 - 169 L N 122.566 - 170 A HN 7.388 - 170 A C 178.310 - 170 A CA 55.402 - 170 A CB 18.715 - 170 A N 120.332 - 171 D HN 7.049 - 171 D C 179.073 - 171 D CA 57.164 - 171 D CB 40.187 - 171 D N 116.799 - 172 I HN 7.277 - 172 I C 179.511 - 172 I CA 64.429 - 172 I CB 38.970 - 172 I N 118.785 - 173 L HN 8.476 - 173 L C 178.245 - 173 L CA 57.655 - 173 L CB 40.843 - 173 L N 119.301 - 174 Q HN 8.228 - 174 Q C 176.199 - 174 Q CA 58.461 - 174 Q CB 27.306 - 174 Q N 122.566 - 175 T HN 6.968 - 175 T C 174.429 - 175 T CA 63.342 - 175 T CB 69.620 - 175 T N 106.753 - 176 V HN 7.136 - 176 V C 174.705 - 176 V CA 64.078 - 176 V CB 33.213 - 176 V N 120.590 - 177 L HN 7.665 - 177 L C 170.126 - 177 L CA 51.032 - 177 L CB 41.789 - 177 L N 118.785 - 178 P CA 60.459 - 178 P CB 31.861 - 179 D HN 7.385 - 179 D C 176.869 - 179 D CA 56.113 - 179 D CB 44.708 - 179 D N 121.707 - 180 V HN 9.791 - 180 V C 173.585 - 180 V CA 61.344 - 180 V CB 34.369 - 180 V N 127.723 - 181 A HN 8.717 - 181 A C 175.289 - 181 A CA 50.566 - 181 A CB 22.289 - 181 A N 130.718 - 182 W HN 8.695 - 182 W C 175.777 - 182 W CA 56.113 - 182 W CB 30.515 - 182 W N 123.598 - 183 H HN 8.469 - 183 H C 174.118 - 183 H CA 54.089 - 183 H CB 33.205 - 183 H N 129.194 - 186 I C 175.636 - 186 I CA 59.697 - 186 I CB 39.180 - 187 R HN 8.486 - 187 R C 177.026 - 187 R CA 60.459 - 187 R CB 29.338 - 187 R N 122.394 - 188 A HN 7.488 - 188 A C 180.079 - 188 A CA 55.507 - 188 A CB 18.084 - 188 A N 120.160 - 189 E HN 6.788 - 189 E C 179.202 - 189 E CA 57.515 - 189 E CB 28.672 - 189 E N 117.839 - 190 L HN 8.024 - 190 L C 180.959 - 190 L CA 57.550 - 190 L CB 40.212 - 190 L N 118.699 - 191 W HN 8.417 - 191 W C 178.566 - 191 W CA 61.265 - 191 W CB 29.148 - 191 W N 121.191 - 192 R HN 7.204 - 192 R C 178.422 - 192 R CA 60.248 - 192 R CB 29.969 - 192 R N 119.730 - 193 K HN 7.602 - 193 K C 179.560 - 193 K CA 57.935 - 193 K CB 31.651 - 193 K N 116.894 - 194 L HN 8.534 - 194 L C 179.702 - 194 L CA 58.496 - 194 L CB 41.368 - 194 L N 123.512 - 195 A HN 8.535 - 195 A C 178.991 - 195 A CA 56.243 - 195 A CB 20.081 - 195 A N 122.394 - 196 V HN 7.229 - 196 V C 179.024 - 196 V CA 65.970 - 196 V CB 32.162 - 196 V N 114.316 - 197 N HN 8.116 - 197 N C 177.829 - 197 N CA 57.164 - 197 N CB 39.452 - 197 N N 119.386 - 198 C HN 8.857 - 198 C C 174.400 - 198 C CA 63.052 - 198 C CB 27.992 - 198 C N 119.301 - 199 V HN 7.027 - 199 V C 176.429 - 199 V CA 64.078 - 199 V CB 33.213 - 199 V N 114.402 - 200 I HN 8.028 - 200 I C 179.270 - 200 I CA 65.690 - 200 I CB 39.391 - 200 I N 112.769 - 201 N HN 7.880 - 201 N C 172.756 - 201 N CA 58.741 - 201 N CB 35.036 - 201 N N 115.777 - 202 P CA 65.820 - 202 P CB 31.125 - 203 L HN 6.426 - 203 L CA 57.655 - 203 L CB 41.158 - 203 L N 113.972 - 204 T HN 7.364 - 204 T CA 64.709 - 204 T CB 69.410 - 204 T N 107.448 - 205 A HN 7.600 - 205 A CA 55.087 - 205 A CB 19.030 - 205 A N 122.652 - 206 I HN 7.878 - 206 I CA 63.903 - 206 I CB 38.655 - 206 I N 113.542 - 207 W HN 7.991 - 207 W C 176.645 - 207 W CA 56.008 - 207 W CB 29.218 - 207 W N 120.625 - 208 N HN 8.322 - 208 N C 173.839 - 208 N CA 53.459 - 208 N CB 36.957 - 208 N N 121.105 - 209 C HN 7.619 - 209 C C 170.407 - 209 C CA 51.911 - 209 C CB 32.404 - 209 C N 114.316 - 210 P C 177.628 - 210 P CA 61.975 - 210 P CB 32.123 - 211 N HN 8.485 - 211 N C 178.050 - 211 N CA 56.554 - 211 N CB 36.532 - 211 N N 120.590 - 212 G HN 9.380 - 212 G C 176.280 - 212 G CA 46.101 - 212 G N 103.730 - 213 E HN 7.396 - 213 E C 178.602 - 213 E CA 57.354 - 213 E CB 28.870 - 213 E N 120.847 - 214 L HN 8.042 - 214 L C 178.098 - 214 L CA 57.755 - 214 L CB 40.477 - 214 L N 117.410 - 215 R HN 7.278 - 215 R C 176.345 - 215 R CA 58.674 - 215 R CB 29.671 - 215 R N 116.177 - 216 H HN 7.084 - 216 H C 174.413 - 216 H CA 55.233 - 216 H CB 29.648 - 216 H N 115.140 - 221 I HN 7.551 - 221 I C 178.683 - 221 I CA 66.066 - 221 I CB 38.984 - 221 I N 116.894 - 222 M HN 8.027 - 222 M C 177.546 - 222 M CA 57.942 - 222 M CB 31.970 - 222 M N 120.332 - 223 Q HN 8.079 - 223 Q C 179.526 - 223 Q CA 59.212 - 223 Q CB 28.724 - 223 Q N 118.097 - 224 I HN 7.563 - 224 I C 179.030 - 224 I CA 65.361 - 224 I CB 38.420 - 224 I N 118.011 - 225 C HN 8.250 - 225 C C 176.799 - 225 C CA 65.324 - 225 C CB 27.573 - 225 C N 118.011 - 226 E HN 8.770 - 226 E C 179.852 - 226 E CA 59.994 - 226 E CB 29.625 - 226 E N 119.988 - 227 E HN 7.058 - 227 E C 178.033 - 227 E CA 59.051 - 227 E CB 30.568 - 227 E N 119.730 - 228 V HN 8.193 - 228 V C 178.438 - 228 V CA 66.706 - 228 V CB 31.320 - 228 V N 116.542 - 229 A HN 8.638 - 229 A C 179.094 - 229 A CA 55.087 - 229 A CB 17.663 - 229 A N 120.160 - 230 A HN 7.193 - 230 A C 180.535 - 230 A CA 54.876 - 230 A CB 18.084 - 230 A N 119.215 - 231 V HN 7.235 - 231 V C 177.301 - 231 V CA 66.286 - 231 V CB 31.846 - 231 V N 118.269 - 232 I HN 8.243 - 232 I C 178.150 - 232 I CA 66.216 - 232 I CB 37.498 - 232 I N 119.043 - 244 L HN 7.974 - 244 L C 178.001 - 244 L CA 57.760 - 244 L CB 41.579 - 244 L N 120.332 - 245 R HN 8.551 - 245 R C 178.797 - 245 R CA 60.143 - 245 R CB 27.866 - 245 R N 121.793 - 246 D HN 8.331 - 246 D C 179.056 - 246 D CA 57.585 - 246 D CB 39.557 - 246 D N 120.418 - 247 Y HN 7.900 - 247 Y C 177.887 - 247 Y CA 59.626 - 247 Y CB 37.908 - 247 Y N 122.480 - 248 V HN 8.833 - 248 V C 178.293 - 248 V CA 67.022 - 248 V CB 31.215 - 248 V N 119.988 - 249 M HN 8.444 - 249 M C 179.008 - 249 M CA 57.304 - 249 M CB 29.303 - 249 M N 116.808 - 250 Q HN 7.710 - 250 Q C 179.738 - 250 Q CA 58.881 - 250 Q CB 28.147 - 250 Q N 120.332 - 251 V HN 7.905 - 251 V C 180.388 - 251 V CA 66.811 - 251 V CB 31.531 - 251 V N 122.738 - 252 I HN 8.732 - 252 I C 177.043 - 252 I CA 66.741 - 252 I CB 37.709 - 252 I N 123.941 - 253 D HN 7.822 - 253 D C 179.154 - 253 D CA 57.375 - 253 D CB 40.608 - 253 D N 117.410 - 254 A HN 7.644 - 254 A C 179.142 - 254 A CA 53.906 - 254 A CB 19.387 - 254 A N 120.332 - 255 T HN 7.701 - 255 T C 176.348 - 255 T CA 60.089 - 255 T CB 69.662 - 255 T N 108.901 - 256 A HN 6.859 - 256 A C 179.983 - 256 A CA 55.614 - 256 A CB 19.814 - 256 A N 124.715 - 257 E HN 8.676 - 257 E C 176.719 - 257 E CA 56.050 - 257 E CB 29.519 - 257 E N 115.347 - 258 N HN 8.222 - 258 N C 172.806 - 258 N CA 53.263 - 258 N CB 38.907 - 258 N N 120.332 - 259 I HN 7.874 - 259 I C 178.314 - 259 I CA 56.814 - 259 I CB 36.147 - 259 I N 119.043 - 260 S HN 9.785 - 260 S CA 58.817 - 260 S CB 64.541 - 260 S N 128.496 - 261 S C 176.565 - 262 M HN 7.116 - 262 M C 177.628 - 262 M CA 58.863 - 262 M CB 33.303 - 262 M N 119.558 - 263 L HN 8.215 - 263 L C 178.699 - 263 L CA 57.567 - 263 L CB 40.100 - 263 L N 122.137 - 264 Q HN 8.672 - 264 Q C 179.560 - 264 Q CA 59.843 - 264 Q CB 28.485 - 264 Q N 118.957 - 265 D HN 7.688 - 265 D C 177.400 - 265 D CA 58.628 - 265 D CB 40.021 - 265 D N 120.246 - 266 I HN 8.131 - 266 I C 181.200 - 266 I CA 62.957 - 266 I CB 37.498 - 266 I N 121.879 - 271 H HN 8.603 - 271 H C 174.679 - 271 H CA 57.026 - 271 H CB 28.323 - 271 H N 124.801 - 272 T HN 8.478 - 272 T C 176.107 - 272 T CA 61.830 - 272 T CB 72.197 - 272 T N 118.011 - 273 E HN 9.909 - 273 E C 178.017 - 273 E CA 56.649 - 273 E CB 30.133 - 273 E N 116.035 - 274 I HN 8.139 - 274 I C 176.366 - 274 I CA 63.816 - 274 I CB 38.637 - 274 I N 120.332 - 275 D HN 9.141 - 275 D C 175.383 - 275 D CA 58.281 - 275 D CB 39.839 - 275 D N 124.371 - 276 Y HN 8.193 - 276 Y C 173.406 - 276 Y CA 58.006 - 276 Y CB 38.716 - 276 Y N 116.464 - 277 I HN 7.285 - 277 I C 175.712 - 277 I CA 60.328 - 277 I CB 38.129 - 277 I N 120.590 - 278 N HN 8.685 - 278 N C 176.517 - 278 N CA 57.094 - 278 N CB 37.201 - 278 N N 119.472 - 279 G HN 9.016 - 279 G C 175.046 - 279 G CA 47.485 - 279 G N 102.400 - 280 F HN 6.364 - 280 F C 176.881 - 280 F CA 61.228 - 280 F CB 38.784 - 280 F N 123.512 - 281 L HN 7.174 - 281 L C 179.126 - 281 L CA 57.868 - 281 L CB 41.445 - 281 L N 120.246 - 282 L HN 8.168 - 282 L C 179.982 - 282 L CA 58.451 - 282 L CB 41.201 - 282 L N 118.011 - 283 R HN 7.334 - 283 R C 180.096 - 283 R CA 60.019 - 283 R CB 29.771 - 283 R N 119.816 - 284 R HN 7.741 - 284 R C 177.822 - 284 R CA 55.789 - 284 R CB 27.039 - 284 R N 118.785 - 285 A HN 8.961 - 285 A C 180.290 - 285 A CA 56.132 - 285 A CB 19.174 - 285 A N 121.965 - 292 V HN 8.339 - 292 V C 174.575 - 292 V CA 57.702 - 292 V CB 32.329 - 292 V N 114.488 - 293 P C 180.199 - 293 P CA 65.856 - 293 P CB 31.683 - 294 E HN 11.619 - 294 E C 180.311 - 294 E CA 58.938 - 294 E CB 27.795 - 294 E N 126.949 - 295 N HN 10.315 - 295 N C 177.944 - 295 N CA 58.509 - 295 N CB 41.084 - 295 N N 121.810 - 296 T HN 8.197 - 296 T CA 67.741 - 296 T N 116.464 - 297 R HN 7.856 - 297 R CA 59.514 - 297 R N 123.680 - 298 L HN 8.075 - 298 L C 178.422 - 298 L CA 57.904 - 298 L N 118.620 - 299 F HN 8.143 - 299 F C 176.345 - 299 F CA 61.740 - 299 F CB 40.210 - 299 F N 119.043 - 300 E HN 8.399 - 300 E C 180.225 - 300 E CA 59.145 - 300 E CB 29.153 - 300 E N 117.238 - 301 M HN 8.304 - 301 M C 179.771 - 301 M CA 59.334 - 301 M N 119.315 - 302 V HN 8.040 - 302 V C 177.757 - 302 V CA 67.877 - 302 V CB 31.458 - 302 V N 121.707 - 303 K HN 7.995 - 303 K C 180.469 - 303 K CA 57.731 - 303 K CB 30.425 - 303 K N 118.871 - 304 R HN 7.976 - 304 R C 179.608 - 304 R CA 59.240 - 304 R CB 29.576 - 304 R N 120.074 - 305 K HN 7.561 - 305 K C 179.138 - 305 K CA 59.145 - 305 K CB 31.274 - 305 K N 121.793 - 306 E HN 7.994 - 306 E C 178.780 - 306 E CA 58.580 - 306 E CB 30.191 - 306 E N 118.871 - 309 Y HN 7.090 - 309 Y CA 56.323 - 309 Y CB 38.295 - 309 Y N 114.900 - 310 E HN 7.867 - 310 E CA 57.620 - 310 E CB 29.829 - 310 E N 123.340 - 311 R HN 8.058 - 311 R CA 56.358 - 311 R CB 30.495 - 311 R N 120.933 - 312 I HN 7.911 - 312 I CA 61.695 - 312 I CB 38.655 - 312 I N 121.277 - 313 G HN 8.348 - 313 G CA 44.734 - 313 G N 112.683 - 317 P CA 62.916 - 318 R HN 8.287 - 318 R CA 53.747 - 318 R N 123.117 - 319 P CA 63.505 - 320 W HN 7.407 - 320 W CA 58.615 - 320 W N 125.627 - -S2 -20 0.863260870704 I -21 0.866384525081 T -22 0.879099245612 V -23 0.890647794146 L -24 0.897406709745 G -25 0.892603775865 C -26 0.865101519578 G -27 0.853272832631 A -28 0.857447662027 L -29 0.883151556892 G -30 0.904004026417 Q -31 0.90803736753 L -32 0.912662371713 W -33 0.911654787652 L -34 0.912686251245 T -35 0.915541834905 A -36 0.916075472055 L -37 0.918240402835 C -38 0.889994352497 K -39 0.859264310154 Q -40 0.800830490061 G -41 0.805069998321 H -42 0.820702451116 E -43 0.876912026884 V -44 0.870153389721 Q -45 0.858072702834 G -46 0.850649244322 W -47 0.868515569063 L -48 0.882303332548 R -50 0.853545561682 P -51 0.855166982329 Q -52 0.871410985747 P -53 0.893251717788 Y -54 0.87996629432 C -55 0.852278539826 S -56 0.848244999663 V -57 0.858215944242 N -58 0.880321538368 L -59 0.877713222171 V -60 0.874997911605 E -61 0.858048093483 T -62 0.813096153173 D -63 0.737390251435 G -64 0.719213458957 S -65 0.742098411858 I -66 0.817296690692 F -67 0.840076458738 N -68 0.84543542085 E -69 0.845824611057 S -70 0.868029442881 L -71 0.892984062398 T -72 0.908900928039 A -73 0.906268624008 N -74 0.903837811258 D -75 0.902388610042 P -76 0.908824665678 D -77 0.889586537188 F -78 0.865793954757 L -79 0.84858100543 A -80 0.86281860895 T -81 0.887626787108 S -82 0.90997198067 D -83 0.917721652507 L -84 0.912269143118 L -85 0.887871666468 L -86 0.863352504124 V -87 0.857470337379 T -88 0.876527571419 L -89 0.900202925434 K -90 0.908169007816 A -91 0.905965867613 W -92 0.904932765874 Q -93 0.916215899536 V -94 0.925247850883 S -95 0.930435569707 D -96 0.924520209683 A -97 0.917895751103 V -98 0.906324906432 K -99 0.887054115685 S -100 0.859300588815 L -101 0.832499742797 A -102 0.818422197931 S -103 0.818868840222 T -104 0.829478465638 L -105 0.83942012608 P -106 0.852716769766 V -107 0.863839317463 T -108 0.87149318213 T -110 0.866915833019 I -111 0.868147842577 L -112 0.873312390631 L -113 0.886324075606 I -114 0.896492743893 H -115 0.902521163304 N -116 0.900038695518 G -117 0.895008920711 M -118 0.889362132094 G -119 0.892202119559 T -120 0.899081208947 I -121 0.898801632693 E -122 0.880011281191 E -123 0.849932676906 L -124 0.835356773013 Q -125 0.817511071785 N -126 0.82950417893 I -127 0.828601821083 Q -128 0.854088940889 Q -129 0.865336417828 P -130 0.892215643085 L -131 0.90113673638 L -132 0.89816671159 M -133 0.889181194196 G -134 0.88683748659 T -135 0.896849771573 T -136 0.900265693487 T -137 0.905279231392 H -138 0.89978347783 A -139 0.89346035291 A -140 0.870981882624 R -141 0.827641206796 R -142 0.790605215916 D -143 0.785087338136 G -144 0.819018588798 N -145 0.865739496632 V -146 0.889070366245 I -147 0.8771010054 I -148 0.864579671177 H -149 0.845986805296 V -150 0.85074565884 A -151 0.852421137645 N -152 0.866117781523 G -153 0.864751029595 I -154 0.86841695872 T -155 0.874406117984 H -156 0.889694035414 I -157 0.888866993644 G -162 0.744310705137 Q -163 0.822013121676 D -164 0.830316445192 G -165 0.824296026736 D -168 0.839439481511 Y -169 0.868815444706 L -170 0.894483364418 A -171 0.915548670181 D -172 0.901296957256 I -173 0.872291908319 L -174 0.84551433035 Q -175 0.851963542791 T -176 0.878285681277 V -177 0.912984960475 L -178 0.926800570304 P -179 0.929317590386 D -180 0.910847169067 V -181 0.8802312674 A -182 0.841764472319 W -183 0.822140327639 H -186 0.839812133196 I -187 0.876211531469 R -188 0.902655010114 A -189 0.912895917693 E -190 0.915735015657 L -191 0.91321801989 W -192 0.912624671492 R -193 0.904701704575 K -194 0.903710977262 L -195 0.904366057925 A -196 0.909199407508 V -197 0.902231976992 N -198 0.898344952762 C -199 0.905180223477 V -200 0.920686349654 I -201 0.927077422394 N -202 0.908352956788 P -203 0.886032654741 L -204 0.858685748926 T -205 0.832919147933 A -206 0.799079771228 I -207 0.805536184915 W -208 0.822993916791 N -209 0.86880121339 C -210 0.868878822708 P -211 0.878113518761 N -212 0.868296482552 G -213 0.87087827885 E -214 0.856185050757 L -215 0.835480739322 R -216 0.802568882364 H -221 0.914249022148 I -222 0.908300317301 M -223 0.915457070918 Q -224 0.924845069887 I -225 0.934096785083 C -226 0.930878185197 E -227 0.922411973638 E -228 0.914746705102 V -229 0.90709892268 A -230 0.906591942906 A -231 0.906475103498 V -232 0.914051002822 I -244 0.858635102194 L -245 0.898548732838 R -246 0.915216328192 D -247 0.909727297328 Y -248 0.911498205377 V -249 0.915452141919 M -250 0.925299550902 Q -251 0.930524132197 V -252 0.927082087519 I -253 0.917630265969 D -254 0.892166815685 A -255 0.866880498882 T -256 0.84065165512 A -257 0.833930119193 E -258 0.844748367949 N -259 0.871096798359 I -260 0.885134670752 S -261 0.88803058199 S -262 0.888794986745 M -263 0.900880789366 L -264 0.915354953085 Q -265 0.921725954231 D -266 0.916629316203 I -271 0.750192368566 H -272 0.770119206542 T -273 0.816099731518 E -274 0.838618018973 I -275 0.862339986117 D -276 0.854710772041 Y -277 0.858038124555 I -278 0.870401616896 N -279 0.888380543406 G -280 0.902533937713 F -281 0.908625075311 L -282 0.912695083764 L -283 0.91453112192 R -284 0.908620234259 R -285 0.909336486005 A -292 0.889220817827 V -293 0.922366229276 P -294 0.943671282998 E -295 0.943651264313 N -296 0.928183213732 T -297 0.901452450436 R -298 0.887649408448 L -299 0.889261850754 F -300 0.90635659757 E -301 0.916622617757 M -302 0.919427224128 V -303 0.916917796465 K -304 0.913158406534 R -305 0.908243884675 K -306 0.903310366919 E -309 0.85106545152 Y -310 0.72031071832 E -311 0.542931207077 R -312 0.449582555859 I -313 0.427369703842 G -317 0.550698579061 P -318 0.606958326616 R -319 0.66283514707 P -320 0.723211824505 W - -pH -7.60 diff --git a/train_model/shifts/15653.tab b/train_model/shifts/15653.tab deleted file mode 100644 index 25abc14..0000000 --- a/train_model/shifts/15653.tab +++ /dev/null @@ -1,949 +0,0 @@ -REMARK 8 D HN 8.386 94.550 55.962 -REMARK 8 D C 175.989 94.550 55.962 -REMARK 8 D CA 55.036 94.550 55.962 -REMARK 8 D CB 40.793 94.550 55.962 -REMARK 8 D N 121.584 94.550 55.962 -REMARK 9 E HN 8.145 91.720 55.962 -REMARK 9 E C 176.523 91.720 55.962 -REMARK 9 E CA 57.020 91.720 55.962 -REMARK 9 E CB 30.245 91.720 55.962 -REMARK 9 E N 120.177 91.720 55.962 -REMARK 174 I HN 7.277 91.703 55.962 -REMARK 174 I C 176.767 91.703 55.962 -REMARK 174 I CA 60.773 91.703 55.962 -REMARK 174 I CB 39.759 91.703 55.962 -REMARK 174 I N 120.223 91.703 55.962 -REMARK 175 R HN 8.417 105.777 55.962 -REMARK 175 R C 177.176 105.777 55.962 -REMARK 175 R CA 56.781 105.777 55.962 -REMARK 175 R CB 31.021 105.777 55.962 -REMARK 175 R N 125.870 105.777 55.962 -REMARK 176 T HN 8.240 116.390 55.962 -REMARK 176 T C 174.671 116.390 55.962 -REMARK 176 T CA 63.464 116.390 55.962 -REMARK 176 T CB 69.368 116.390 55.962 -REMARK 176 T N 115.430 116.390 55.962 -REMARK 177 D HN 8.312 121.720 55.962 -REMARK 177 D C 175.970 121.720 55.962 -REMARK 177 D CA 53.966 121.720 55.962 -REMARK 177 D CB 40.140 121.720 55.962 -REMARK 177 D N 121.132 121.720 55.962 -REMARK 178 A HN 7.575 121.090 55.962 -REMARK 178 A C 178.276 121.090 55.962 -REMARK 178 A CA 53.250 121.090 55.962 -REMARK 178 A CB 19.430 121.090 55.962 -REMARK 178 A N 122.707 121.090 55.962 -REMARK 179 G HN 8.171 115.657 55.962 -REMARK 179 G C 173.485 115.657 55.962 -REMARK 179 G CA 45.640 115.657 55.962 -REMARK 179 G N 108.095 115.657 55.962 -REMARK 180 F HN 7.598 106.290 55.962 -REMARK 180 F C 174.646 106.290 55.962 -REMARK 180 F CA 58.046 106.290 55.962 -REMARK 180 F CB 40.279 106.290 55.962 -REMARK 180 F N 120.872 106.290 55.962 -REMARK 188 T HN 7.957 101.833 55.962 -REMARK 188 T C 172.959 101.833 55.962 -REMARK 188 T CA 59.436 101.833 55.962 -REMARK 188 T CB 69.676 101.833 55.962 -REMARK 188 T N 117.319 101.833 55.962 -REMARK 189 P C 174.967 124.597 55.962 - -DATA SEQUENCE GSHMEEKDEE FPEQKAGEAI NQPMMMAARQ LHDEARKWSS KGNDIIAAAK -DATA SEQUENCE RMALLMAEMS RLVRGGSGNK RALIQCAKDI AKASDEVTRL AKEVAKQCTD -DATA SEQUENCE KRIRTNLLQV CERIPTISTQ LKILSTVKAT MLGRTNISDE ESEQATEMLV -DATA SEQUENCE HNAQNLMQSV KETVREAEAA SIKIRTDAGF TLRWVRKTPW YQ - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 6 E CA 56.134 - 6 E CB 30.518 - 7 K HN 8.243 - 7 K C 176.365 - 7 K CA 56.224 - 7 K CB 33.461 - 7 K N 122.923 - 10 E HN 8.128 - 10 E C 175.108 - 10 E CA 55.424 - 10 E CB 30.659 - 10 E N 121.064 - 11 F HN 8.574 - 11 F C 174.315 - 11 F CA 55.727 - 11 F CB 39.847 - 11 F N 126.503 - 12 P C 175.423 - 12 P CA 62.240 - 12 P CB 30.670 - 13 E HN 7.967 - 13 E C 176.236 - 13 E CA 55.766 - 13 E CB 30.801 - 13 E N 123.818 - 14 Q HN 8.588 - 14 Q C 175.669 - 14 Q CA 55.947 - 14 Q CB 29.327 - 14 Q N 122.778 - 15 K HN 8.849 - 15 K C 176.804 - 15 K CA 54.946 - 15 K CB 33.862 - 15 K N 126.828 - 16 A HN 8.413 - 16 A C 179.053 - 16 A CA 53.549 - 16 A CB 18.172 - 16 A N 125.752 - 17 G HN 8.593 - 17 G C 174.391 - 17 G CA 44.707 - 17 G N 110.748 - 18 E HN 7.595 - 18 E C 175.732 - 18 E CA 56.245 - 18 E CB 31.340 - 18 E N 120.887 - 20 I HN 7.813 - 20 I C 175.489 - 20 I CA 59.198 - 20 I CB 43.028 - 20 I N 117.450 - 21 N HN 8.343 - 21 N C 173.882 - 21 N CA 53.985 - 21 N CB 39.853 - 21 N N 122.878 - 22 Q HN 9.138 - 22 Q CA 60.397 - 22 Q CB 26.022 - 22 Q N 129.089 - 25 M C 178.364 - 25 M CA 58.061 - 25 M CB 31.884 - 26 M HN 8.784 - 26 M C 178.719 - 26 M CA 58.085 - 26 M N 118.302 - 27 A HN 7.688 - 27 A C 179.530 - 27 A CA 54.675 - 27 A CB 18.010 - 27 A N 122.181 - 28 A HN 8.030 - 28 A C 179.349 - 28 A CA 55.199 - 28 A CB 18.167 - 28 A N 121.698 - 29 R HN 8.608 - 29 R C 177.901 - 29 R CA 58.632 - 29 R N 119.931 - 40 S C 175.014 - 40 S CA 58.918 - 40 S CB 64.560 - 41 K HN 8.206 - 41 K C 177.023 - 41 K CA 57.533 - 41 K CB 31.031 - 41 K N 125.328 - 42 G HN 8.780 - 42 G C 174.655 - 42 G CA 45.407 - 42 G N 114.547 - 43 N HN 7.714 - 43 N C 173.944 - 43 N CA 51.923 - 43 N CB 37.282 - 43 N N 117.867 - 45 I C 176.524 - 45 I CA 66.371 - 45 I CB 37.519 - 46 I HN 7.273 - 46 I C 176.412 - 46 I CA 60.793 - 46 I CB 35.649 - 46 I N 121.410 - 47 A HN 7.912 - 47 A C 180.653 - 47 A CA 55.678 - 47 A CB 18.981 - 47 A N 120.885 - 48 A HN 7.762 - 48 A C 179.342 - 48 A CA 55.084 - 48 A CB 18.597 - 48 A N 120.755 - 49 A C 179.356 - 49 A CA 55.362 - 49 A CB 18.356 - 50 K HN 8.319 - 50 K C 178.741 - 50 K CA 60.756 - 50 K CB 33.334 - 50 K N 116.531 - 51 R HN 7.594 - 51 R C 178.803 - 51 R CA 59.232 - 51 R CB 30.677 - 51 R N 118.638 - 52 M HN 8.767 - 52 M C 177.605 - 52 M CA 59.609 - 52 M CB 33.951 - 52 M N 117.689 - 53 A HN 8.161 - 53 A C 179.202 - 53 A CA 55.595 - 53 A CB 18.689 - 53 A N 121.135 - 54 L HN 7.687 - 54 L C 180.904 - 54 L CA 58.133 - 54 L CB 41.030 - 54 L N 118.353 - 55 L HN 8.400 - 55 L C 179.203 - 55 L CA 57.724 - 55 L CB 43.189 - 55 L N 122.027 - 56 M HN 8.491 - 56 M C 178.104 - 56 M CA 56.602 - 56 M CB 30.816 - 56 M N 120.268 - 57 A HN 8.026 - 57 A C 180.682 - 57 A CA 54.894 - 57 A CB 18.224 - 57 A N 123.809 - 58 E HN 7.592 - 58 E C 179.610 - 58 E CA 58.933 - 58 E CB 28.387 - 58 E N 120.673 - 59 M HN 8.865 - 59 M C 177.479 - 59 M CA 60.389 - 59 M CB 32.719 - 59 M N 123.337 - 60 S HN 8.014 - 60 S C 175.221 - 60 S CA 61.892 - 60 S CB 63.040 - 60 S N 113.413 - 61 R HN 7.233 - 61 R C 179.380 - 61 R CA 57.933 - 61 R CB 31.329 - 61 R N 120.075 - 62 L HN 8.356 - 62 L C 180.310 - 62 L CA 57.106 - 62 L CB 44.540 - 62 L N 121.132 - 63 V HN 7.919 - 63 V C 175.223 - 63 V CA 63.995 - 63 V CB 32.080 - 63 V N 109.841 - 64 R HN 7.172 - 64 R C 176.401 - 64 R CA 54.197 - 64 R CB 29.692 - 64 R N 118.107 - 65 G HN 7.426 - 65 G C 173.064 - 65 G CA 43.888 - 65 G N 106.950 - 66 G HN 8.002 - 66 G C 175.176 - 66 G CA 43.471 - 66 G N 105.692 - 67 S HN 8.657 - 67 S C 176.751 - 67 S CA 60.773 - 67 S CB 63.053 - 67 S N 115.013 - 68 G HN 8.815 - 68 G C 174.998 - 68 G CA 45.311 - 68 G N 110.554 - 70 K HN 7.478 - 70 K C 176.861 - 70 K CA 61.047 - 70 K CB 32.917 - 70 K N 121.369 - 71 R HN 8.185 - 71 R C 179.193 - 71 R CA 59.214 - 71 R CB 29.479 - 71 R N 117.273 - 72 A HN 8.269 - 72 A C 180.147 - 72 A CA 54.441 - 72 A CB 18.932 - 72 A N 122.214 - 73 L HN 8.282 - 73 L C 177.588 - 73 L CA 58.518 - 73 L CB 41.792 - 73 L N 121.116 - 74 I HN 7.380 - 74 I C 178.546 - 74 I CA 65.211 - 74 I CB 38.537 - 74 I N 118.720 - 75 Q HN 8.187 - 75 Q C 176.999 - 75 Q CA 58.216 - 75 Q CB 28.464 - 75 Q N 119.447 - 76 C HN 8.300 - 76 C C 176.765 - 76 C CA 62.619 - 76 C CB 26.920 - 76 C N 119.958 - 77 A HN 7.672 - 77 A C 179.831 - 77 A CA 55.389 - 77 A CB 18.619 - 77 A N 119.426 - 78 K HN 7.963 - 78 K C 179.597 - 78 K CA 60.336 - 78 K CB 32.272 - 78 K N 118.896 - 79 D HN 8.651 - 79 D C 180.311 - 79 D CA 57.596 - 79 D CB 40.466 - 79 D N 123.204 - 80 I HN 8.836 - 80 I C 178.157 - 80 I CA 66.423 - 80 I CB 38.096 - 80 I N 125.023 - 81 A HN 8.295 - 81 A C 179.683 - 81 A CA 55.018 - 81 A CB 17.721 - 81 A N 124.794 - 82 K HN 8.035 - 82 K C 179.424 - 82 K CA 59.424 - 82 K CB 32.463 - 82 K N 120.277 - 83 A HN 7.674 - 83 A C 179.667 - 83 A CA 54.928 - 83 A CB 17.590 - 83 A N 122.421 - 84 S HN 8.643 - 84 S C 176.510 - 84 S CA 62.519 - 84 S CB 62.591 - 84 S N 116.181 - 85 D HN 8.114 - 85 D C 178.481 - 85 D CA 57.200 - 85 D CB 40.774 - 85 D N 125.677 - 86 E HN 7.507 - 86 E C 178.339 - 86 E CA 59.264 - 86 E CB 29.471 - 86 E N 121.134 - 87 V HN 7.981 - 87 V C 177.129 - 87 V CA 67.565 - 87 V CB 31.954 - 87 V N 117.555 - 88 T HN 8.079 - 88 T C 175.813 - 88 T CA 67.523 - 88 T CB 68.892 - 88 T N 114.243 - 89 R HN 8.073 - 89 R C 179.711 - 89 R CA 59.813 - 89 R CB 30.425 - 89 R N 121.080 - 90 L HN 7.927 - 90 L C 179.132 - 90 L CA 57.351 - 90 L CB 43.060 - 90 L N 118.884 - 91 A HN 8.712 - 91 A C 179.407 - 91 A CA 55.420 - 91 A CB 19.147 - 91 A N 122.102 - 92 K HN 8.159 - 92 K C 179.297 - 92 K CA 60.198 - 92 K CB 32.436 - 92 K N 117.592 - 93 E HN 7.346 - 93 E C 179.360 - 93 E CA 58.828 - 93 E CB 28.975 - 93 E N 119.717 - 94 V HN 7.953 - 94 V C 178.732 - 94 V CA 66.223 - 94 V CB 31.743 - 94 V N 120.083 - 95 A HN 8.316 - 95 A C 179.307 - 95 A CA 55.663 - 95 A CB 18.081 - 95 A N 121.199 - 96 K HN 7.581 - 96 K C 178.163 - 96 K CA 58.929 - 96 K CB 32.771 - 96 K N 114.674 - 97 Q HN 7.295 - 97 Q C 174.844 - 97 Q CA 54.898 - 97 Q CB 29.630 - 97 Q N 114.805 - 98 C HN 7.530 - 98 C C 176.000 - 98 C CA 58.811 - 98 C CB 28.086 - 98 C N 120.344 - 99 T HN 8.751 - 99 T C 173.928 - 99 T CA 62.861 - 99 T CB 69.304 - 99 T N 120.130 - 100 D HN 7.653 - 100 D C 175.431 - 100 D CA 53.311 - 100 D CB 43.733 - 100 D N 124.582 - 101 K HN 8.778 - 101 K C 178.300 - 101 K CA 59.888 - 101 K CB 32.815 - 101 K N 127.660 - 102 R HN 8.114 - 102 R C 178.340 - 102 R CA 59.340 - 102 R CB 30.286 - 102 R N 121.959 - 103 I HN 7.894 - 103 I C 178.102 - 103 I CA 64.670 - 103 I CB 38.434 - 103 I N 120.518 - 104 R HN 8.343 - 104 R C 177.400 - 104 R CA 60.440 - 104 R CB 31.197 - 104 R N 119.335 - 105 T HN 7.892 - 105 T C 176.351 - 105 T CA 66.642 - 105 T CB 69.153 - 105 T N 113.607 - 106 N HN 8.003 - 106 N C 177.838 - 106 N CA 55.984 - 106 N CB 37.898 - 106 N N 121.674 - 107 L HN 8.467 - 107 L C 177.802 - 107 L CA 57.563 - 107 L CB 42.194 - 107 L N 120.911 - 108 L HN 8.214 - 108 L C 179.331 - 108 L CA 57.986 - 108 L CB 41.465 - 108 L N 118.710 - 109 Q HN 8.034 - 109 Q C 179.242 - 109 Q CA 59.003 - 109 Q CB 28.666 - 109 Q N 117.337 - 110 V HN 7.720 - 110 V C 178.179 - 110 V CA 65.191 - 110 V CB 32.105 - 110 V N 116.811 - 111 C HN 8.142 - 111 C C 176.841 - 111 C CA 61.585 - 111 C CB 27.479 - 111 C N 117.620 - 112 E HN 7.779 - 112 E C 178.001 - 112 E CA 58.299 - 112 E CB 29.627 - 112 E N 119.382 - 113 R HN 7.400 - 113 R C 177.966 - 113 R CA 57.458 - 113 R CB 31.306 - 113 R N 116.475 - 114 I HN 7.563 - 114 I C 174.868 - 114 I CA 68.230 - 114 I CB 35.765 - 114 I N 118.660 - 115 P C 179.482 - 115 P CA 65.937 - 115 P CB 31.285 - 116 T HN 7.111 - 116 T C 176.425 - 116 T CA 66.033 - 116 T CB 68.947 - 116 T N 113.904 - 117 I HN 7.892 - 117 I C 179.316 - 117 I CA 65.178 - 117 I CB 38.659 - 117 I N 122.477 - 118 S HN 8.867 - 118 S C 176.942 - 118 S CA 62.107 - 118 S N 116.182 - 119 T HN 8.162 - 119 T CA 67.356 - 119 T CB 68.453 - 119 T N 120.724 - 121 L C 180.157 - 121 L CA 58.604 - 121 L CB 41.337 - 122 K HN 7.877 - 122 K C 179.309 - 122 K CA 60.899 - 122 K CB 32.021 - 122 K N 121.407 - 123 I HN 7.866 - 123 I C 179.089 - 123 I CA 65.264 - 123 I CB 38.950 - 123 I N 121.722 - 124 L HN 8.833 - 124 L C 180.093 - 124 L CA 57.084 - 124 L CB 42.465 - 124 L N 119.711 - 125 S HN 8.631 - 125 S CA 63.179 - 125 S CB 62.792 - 125 S N 117.721 - 128 K C 177.941 - 128 K CA 57.545 - 128 K CB 31.469 - 129 A HN 8.439 - 129 A C 179.283 - 129 A CA 55.033 - 129 A CB 19.053 - 129 A N 120.212 - 130 T HN 7.664 - 130 T C 175.369 - 130 T CA 64.646 - 130 T CB 69.853 - 130 T N 109.085 - 131 M HN 7.635 - 131 M C 176.974 - 131 M CA 56.932 - 131 M CB 33.684 - 131 M N 119.455 - 132 L HN 7.278 - 132 L C 178.303 - 132 L CA 56.297 - 132 L CB 41.993 - 132 L N 120.152 - 133 G HN 8.601 - 133 G C 174.206 - 133 G CA 44.790 - 133 G N 108.889 - 134 R HN 7.674 - 134 R C 176.876 - 134 R CA 55.917 - 134 R CB 31.000 - 134 R N 120.373 - 135 T HN 8.294 - 135 T C 174.628 - 135 T CA 61.906 - 135 T CB 69.832 - 135 T N 113.903 - 136 N HN 8.313 - 136 N C 174.802 - 136 N CA 53.110 - 136 N CB 37.965 - 136 N N 119.392 - 137 I HN 7.565 - 137 I C 175.855 - 137 I CA 60.117 - 137 I CB 39.324 - 137 I N 119.748 - 138 S HN 8.495 - 138 S C 174.819 - 138 S CA 57.793 - 138 S CB 64.214 - 138 S N 121.359 - 139 D HN 8.572 - 139 D C 177.724 - 139 D CA 56.170 - 139 D CB 40.759 - 139 D N 124.268 - 140 E HN 8.649 - 140 E C 178.977 - 140 E CA 59.577 - 140 E CB 29.398 - 140 E N 120.256 - 141 E HN 7.889 - 141 E C 178.547 - 141 E CA 59.428 - 141 E CB 29.813 - 141 E N 120.147 - 142 S HN 8.031 - 142 S C 178.368 - 142 S CA 60.571 - 142 S CB 63.235 - 142 S N 114.478 - 143 E HN 8.523 - 143 E C 179.362 - 143 E CA 58.877 - 143 E CB 29.240 - 143 E N 121.464 - 144 Q HN 8.144 - 144 Q CA 58.467 - 144 Q CB 28.435 - 144 Q N 119.313 - 148 M C 179.437 - 148 M CA 59.070 - 148 M CB 34.212 - 149 L HN 7.742 - 149 L C 177.869 - 149 L CA 58.878 - 149 L CB 42.566 - 149 L N 123.012 - 150 V HN 8.798 - 150 V C 178.127 - 150 V CA 67.094 - 150 V CB 31.908 - 150 V N 120.527 - 151 H HN 8.246 - 151 H C 177.855 - 151 H CA 58.215 - 151 H CB 28.648 - 151 H N 116.927 - 152 N HN 7.774 - 152 N C 176.551 - 152 N CA 57.472 - 152 N CB 40.366 - 152 N N 118.597 - 153 A HN 8.828 - 153 A C 179.903 - 153 A CA 55.993 - 153 A CB 19.293 - 153 A N 123.092 - 154 Q HN 8.663 - 154 Q C 178.851 - 154 Q CA 59.568 - 154 Q CB 28.791 - 154 Q N 116.456 - 155 N HN 7.966 - 155 N C 178.647 - 155 N CA 55.476 - 155 N CB 37.982 - 155 N N 118.799 - 156 L HN 8.895 - 156 L C 178.165 - 156 L CA 58.285 - 156 L CB 41.504 - 156 L N 123.676 - 157 M HN 8.271 - 157 M C 178.382 - 157 M CA 58.707 - 157 M CB 34.768 - 157 M N 116.353 - 158 Q HN 8.202 - 158 Q C 178.746 - 158 Q CA 58.951 - 158 Q CB 28.155 - 158 Q N 118.564 - 159 S HN 8.257 - 159 S C 177.353 - 159 S CA 62.688 - 159 S N 116.033 - 160 V HN 8.523 - 160 V C 176.900 - 160 V CA 67.461 - 160 V CB 31.342 - 160 V N 124.835 - 161 K HN 8.402 - 161 K C 178.107 - 161 K CA 61.128 - 161 K CB 32.271 - 161 K N 122.947 - 162 E C 178.496 - 162 E CA 58.960 - 162 E CB 29.446 - 163 T HN 7.856 - 163 T C 175.824 - 163 T CA 68.179 - 163 T CB 67.639 - 163 T N 117.896 - 164 V HN 8.226 - 164 V C 176.705 - 164 V CA 67.937 - 164 V CB 31.623 - 164 V N 121.343 - 165 R HN 7.476 - 165 R C 180.219 - 165 R CA 59.262 - 165 R CB 30.475 - 165 R N 116.836 - 166 E HN 8.525 - 166 E C 178.206 - 166 E CA 57.820 - 166 E CB 29.236 - 166 E N 119.073 - 167 A HN 8.880 - 167 A C 179.333 - 167 A CA 54.816 - 167 A CB 17.186 - 167 A N 122.096 - 168 E HN 7.311 - 168 E C 178.759 - 168 E CA 59.455 - 168 E CB 26.423 - 168 E N 122.267 - 169 A HN 7.108 - 169 A C 180.211 - 169 A CA 54.666 - 169 A CB 17.903 - 169 A N 122.289 - 170 A HN 8.158 - 170 A C 179.132 - 170 A CA 53.705 - 170 A CB 19.808 - 170 A N 118.199 - 171 S HN 7.374 - 171 S C 174.988 - 171 S CA 61.111 - 171 S CB 63.560 - 171 S N 112.463 - 172 I HN 7.004 - 172 I C 176.837 - 172 I CA 62.420 - 172 I CB 38.300 - 172 I N 118.954 - 173 K HN 7.580 - 173 K C 175.274 - 173 K CA 54.282 - 173 K CB 32.319 - 173 K N 121.346 - 181 T HN 7.744 - 181 T C 172.866 - 181 T CA 60.630 - 181 T CB 71.205 - 181 T N 117.900 - 182 L HN 7.863 - 182 L C 175.163 - 182 L CA 54.059 - 182 L CB 44.184 - 182 L N 122.728 - 183 R HN 7.281 - 183 R C 176.031 - 183 R CA 54.954 - 183 R CB 31.770 - 183 R N 121.091 - 184 W C 174.913 - 184 W CA 55.053 - 184 W CB 26.657 - 186 R HN 8.361 - 186 R C 176.266 - 186 R CA 56.410 - 186 R CB 30.634 - 186 R N 122.399 - 187 K HN 8.295 - 187 K C 176.385 - 187 K CA 56.159 - 187 K CB 33.080 - 187 K N 122.298 - 190 W HN 10.037 - 190 W C 175.359 - 190 W CA 56.942 - 190 W CB 29.481 - 190 W N 129.812 - 191 Y HN 7.387 - 191 Y C 174.137 - 191 Y CA 57.156 - 191 Y CB 38.670 - 191 Y N 121.631 - 192 Q HN 7.455 - 192 Q C 180.065 - 192 Q CA 57.264 - 192 Q CB 30.728 - 192 Q N 126.455 - -S2 -6 0.297819449007 E -7 0.312593079722 K -10 0.475027852981 E -11 0.610352649765 F -12 0.687383444784 P -13 0.650539007533 E -14 0.627303798974 Q -15 0.640420909402 K -16 0.656352649397 A -17 0.68131038973 G -18 0.713833766473 E -20 0.840819822875 I -21 0.875299102586 N -22 0.916284079419 Q -25 0.90319681574 M -26 0.892452205427 M -27 0.879336717403 A -28 0.865909680983 A -29 0.851346242849 R -40 0.542771829741 S -41 0.640129142542 K -42 0.735940684149 G -43 0.819047624691 N -45 0.879969185783 I -46 0.882267158273 I -47 0.889683890056 A -48 0.886876976784 A -49 0.889941773455 A -50 0.893190216045 K -51 0.897835145645 R -52 0.902054006751 M -53 0.896030237686 A -54 0.88680505454 L -55 0.869836441309 L -56 0.870826919957 M -57 0.88274645616 A -58 0.899333775662 E -59 0.900907427142 M -60 0.895033847948 S -61 0.887079324439 R -62 0.879539342766 L -63 0.869985829852 V -64 0.862152090407 R -65 0.849685808347 G -66 0.817155559682 G -67 0.79110304174 S -68 0.78348186306 G -70 0.860098759237 K -71 0.882221556979 R -72 0.87678618551 A -73 0.866768975343 L -74 0.875890648622 I -75 0.885654353674 Q -76 0.903873211156 C -77 0.914695399837 A -78 0.928086943792 K -79 0.932518081414 D -80 0.923973226329 I -81 0.908388416463 A -82 0.898480808973 K -83 0.902428088924 A -84 0.913143258839 S -85 0.920438061489 D -86 0.917263706479 E -87 0.914250198086 V -88 0.909867538036 T -89 0.902961708536 R -90 0.893644024799 L -91 0.893402092212 A -92 0.902131830711 K -93 0.910766113514 E -94 0.906099879712 V -95 0.891728046658 A -96 0.863688233632 K -97 0.823321759661 Q -98 0.791620769079 C -99 0.79539504347 T -100 0.826688861593 D -101 0.864342578005 K -102 0.877935313131 R -103 0.886378835488 I -104 0.892781288688 R -105 0.891444217166 T -106 0.878127112783 N -107 0.868003652188 L -108 0.873890854026 L -109 0.88909295904 Q -110 0.896263500466 V -111 0.893176910784 C -112 0.898613810088 E -113 0.908926469197 R -114 0.924423012473 I -115 0.919580197487 P -116 0.915268202644 T -117 0.911503887242 I -118 0.918134685347 S -119 0.924630198395 T -121 0.922585452785 L -122 0.915228262222 K -123 0.910073933431 I -124 0.904717219204 L -125 0.902930567906 S -128 0.846581563392 K -129 0.827074069343 A -130 0.805199470541 T -131 0.757236897099 M -132 0.68115784161 L -133 0.510276157013 G -134 0.436509163067 R -135 0.4358391848 T -136 0.542859545078 N -137 0.675113550479 I -138 0.766225778068 S -139 0.859101576506 D -140 0.890419862416 E -141 0.903723798648 E -142 0.902341015481 S -143 0.902102208631 E -144 0.904377420554 Q -148 0.912274694754 M -149 0.907233527062 L -150 0.910566409038 V -151 0.911992869092 H -152 0.912971476165 N -153 0.907586704343 A -154 0.900944158661 Q -155 0.893538366838 N -156 0.888172969619 L -157 0.894318684199 M -158 0.902388391694 Q -159 0.910210941413 S -160 0.906815652054 V -161 0.909441500661 K -162 0.910819215605 E -163 0.91994713079 T -164 0.915034299385 V -165 0.910837709196 R -166 0.903583126914 E -167 0.908146182621 A -168 0.909158577849 E -169 0.892436021609 A -170 0.851443938283 A -171 0.832042012533 S -172 0.833529023632 I -173 0.862305796558 K -181 0.844757282228 T -182 0.842187092376 L -183 0.837472284097 R -184 0.827362273192 W -186 0.599278883195 R -187 0.548599419742 K -190 0.458305079255 W -191 0.443921491226 Y -192 0.436078643446 Q - -pH -5.50 diff --git a/train_model/shifts/15669.tab b/train_model/shifts/15669.tab deleted file mode 100644 index 3715357..0000000 --- a/train_model/shifts/15669.tab +++ /dev/null @@ -1,876 +0,0 @@ -REMARK 1 T HN 8.070 46.110 15.765 -REMARK 1 T HA 4.750 46.110 15.765 -REMARK 1 T C 177.700 46.110 15.765 -REMARK 1 T CA 64.210 46.110 15.765 -REMARK 1 T CB 69.690 46.110 15.765 -REMARK 1 T N 116.760 46.110 15.765 -REMARK 2 F HN 8.170 40.970 15.765 -REMARK 2 F HA 4.500 40.970 15.765 -REMARK 2 F C 174.990 40.970 15.765 -REMARK 2 F CA 57.110 40.970 15.765 -REMARK 2 F CB 38.560 40.970 15.765 -REMARK 2 F N 119.040 40.970 15.765 -REMARK 3 F HN 7.660 37.140 15.765 -REMARK 3 F HA 4.530 37.140 15.765 -REMARK 3 F C 175.250 37.140 15.765 -REMARK 3 F CA 57.630 37.140 15.765 -REMARK 3 F CB 39.580 37.140 15.765 -REMARK 3 F N 119.950 37.140 15.765 -REMARK 4 N HN 8.660 26.133 15.765 -REMARK 4 N HA 4.530 26.133 15.765 -REMARK 4 N CA 51.980 26.133 15.765 -REMARK 4 N CB 38.970 26.133 15.765 -REMARK 4 N CG 177.550 26.133 15.765 -REMARK 4 N N 120.590 26.133 15.765 -REMARK 52 N HN 8.750 26.313 15.765 -REMARK 52 N HA 4.600 26.313 15.765 -REMARK 52 N C 174.130 26.313 15.765 -REMARK 52 N CA 54.280 26.313 15.765 -REMARK 52 N CB 38.500 26.313 15.765 -REMARK 52 N CG 177.170 26.313 15.765 -REMARK 52 N N 115.980 26.313 15.765 -REMARK 72 P HA 4.570 29.027 15.765 -REMARK 72 P C 176.880 29.027 15.765 -REMARK 72 P CA 63.790 29.027 15.765 -REMARK 72 P CB 32.510 29.027 15.765 -REMARK 72 P CG 26.650 29.027 15.765 -REMARK 73 S HN 8.370 32.137 15.765 -REMARK 73 S HA 4.450 32.137 15.765 -REMARK 73 S C 174.130 32.137 15.765 -REMARK 73 S CA 58.970 32.137 15.765 -REMARK 73 S CB 64.030 32.137 15.765 -REMARK 73 S N 115.340 32.137 15.765 -REMARK 74 H HN 7.770 35.147 15.765 -REMARK 74 H HA 4.370 35.147 15.765 -REMARK 74 H C 175.190 35.147 15.765 -REMARK 74 H CA 56.180 35.147 15.765 -REMARK 74 H CB 30.300 35.147 15.765 -REMARK 74 H N 122.150 35.147 15.765 -REMARK 75 K HN 8.270 36.150 15.765 -REMARK 75 K HA 4.310 36.150 15.765 -REMARK 75 K C 176.920 36.150 15.765 -REMARK 75 K CA 56.730 36.150 15.765 -REMARK 75 K CB 32.900 36.150 15.765 -REMARK 75 K CG 24.630 36.150 15.765 -REMARK 75 K N 123.020 36.150 15.765 -REMARK 76 G HN 8.460 34.890 15.765 -REMARK 76 G HA2 3.960 34.890 15.765 -REMARK 76 G HA3 3.960 34.890 15.765 -REMARK 76 G C 173.970 34.890 15.765 -REMARK 76 G CA 45.350 34.890 15.765 -REMARK 76 G N 110.210 34.890 15.765 -REMARK 77 Q HN 8.170 33.167 15.765 -REMARK 77 Q HA 4.390 33.167 15.765 -REMARK 77 Q C 175.930 33.167 15.765 -REMARK 77 Q CA 55.840 33.167 15.765 -REMARK 77 Q CB 29.550 33.167 15.765 -REMARK 77 Q CG 33.860 33.167 15.765 -REMARK 77 Q N 119.930 33.167 15.765 -REMARK 78 V HN 8.270 27.000 15.765 -REMARK 78 V HA 4.100 27.000 15.765 -REMARK 78 V C 176.040 27.000 15.765 -REMARK 78 V CA 62.770 27.000 15.765 -REMARK 78 V CB 32.650 27.000 15.765 -REMARK 78 V N 122.250 27.000 15.765 - -DATA SEQUENCE TFFNPDREGW LLKLGGRVKT WKRRWFILTD NCLYYFEYTT DKEPRGIIPL -DATA SEQUENCE ENLSIREVED PRKPNCFELY NPSHKGQVIK ACKTEADGRV VEGNHVVYRI -DATA SEQUENCE SAPSPEEKEE WMKSIKASIS RDPFY - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 5 P HA 4.470 - 5 P C 176.100 - 5 P CA 63.080 - 5 P CB 33.120 - 5 P CG 26.910 - 6 D HN 8.720 - 6 D HA 4.380 - 6 D C 177.020 - 6 D CA 57.250 - 6 D CB 40.990 - 6 D N 121.560 - 7 R HN 7.450 - 7 R HA 4.070 - 7 R C 172.290 - 7 R CA 56.390 - 7 R CB 31.820 - 7 R CG 26.960 - 7 R N 115.360 - 8 E HN 7.910 - 8 E HA 5.630 - 8 E C 175.190 - 8 E CA 54.080 - 8 E CB 33.420 - 8 E CG 34.820 - 8 E N 120.980 - 9 G HN 7.950 - 9 G HA2 3.350 - 9 G HA3 4.440 - 9 G C 171.420 - 9 G CA 45.870 - 9 G N 108.810 - 10 W HN 8.640 - 10 W HA 5.480 - 10 W C 177.460 - 10 W CA 57.380 - 10 W CB 31.070 - 10 W N 120.590 - 11 L HN 9.400 - 11 L HA 4.690 - 11 L C 175.250 - 11 L CA 54.140 - 11 L CB 47.270 - 11 L CG 25.640 - 11 L N 121.400 - 12 L HN 8.270 - 12 L HA 4.650 - 12 L C 172.000 - 12 L CA 53.680 - 12 L CB 44.790 - 12 L CG 27.860 - 12 L N 118.560 - 13 K HN 8.330 - 13 K HA 4.770 - 13 K C 178.290 - 13 K CA 58.700 - 13 K CB 32.020 - 13 K N 122.230 - 14 L HN 8.040 - 14 L HA 3.970 - 14 L C 176.880 - 14 L CA 56.080 - 14 L CB 41.330 - 14 L CG 26.110 - 14 L N 122.230 - 15 G HN 8.370 - 15 G HA2 3.970 - 15 G HA3 4.160 - 15 G C 172.640 - 15 G CA 45.840 - 15 G N 115.660 - 16 G HN 8.220 - 16 G HA2 3.760 - 16 G HA3 3.960 - 16 G C 174.780 - 16 G CA 45.620 - 16 G N 108.180 - 17 R HN 7.800 - 17 R HA 4.140 - 17 R C 177.100 - 17 R CA 58.360 - 17 R CB 30.400 - 17 R CG 27.430 - 17 R N 124.020 - 18 V HN 7.750 - 18 V HA 4.140 - 18 V C 174.680 - 18 V CA 62.150 - 18 V CB 32.140 - 18 V N 118.440 - 19 K HN 8.520 - 19 K HA 4.070 - 19 K C 175.750 - 19 K CA 56.610 - 19 K CB 31.190 - 19 K CG 22.380 - 19 K N 126.700 - 20 T HN 7.840 - 20 T HA 4.540 - 20 T C 173.550 - 20 T CA 59.660 - 20 T CB 71.620 - 20 T N 113.750 - 21 W HN 8.580 - 21 W HA 4.760 - 21 W C 177.080 - 21 W CA 57.400 - 21 W CB 30.080 - 21 W N 124.010 - 22 K HN 8.780 - 22 K HA 4.940 - 22 K C 175.330 - 22 K CA 54.050 - 22 K CB 36.200 - 22 K CG 28.890 - 22 K N 121.490 - 23 R HN 9.190 - 23 R HA 4.790 - 23 R C 176.990 - 23 R CA 56.760 - 23 R CB 30.650 - 23 R CG 28.610 - 23 R N 126.230 - 24 R HN 9.830 - 24 R HA 5.460 - 24 R C 172.740 - 24 R CA 53.470 - 24 R CB 35.050 - 24 R CG 30.480 - 24 R N 129.500 - 25 W HN 8.920 - 25 W HA 4.800 - 25 W C 175.010 - 25 W CA 56.310 - 25 W CB 29.240 - 25 W N 126.130 - 26 F HN 8.980 - 26 F HA 5.420 - 26 F C 174.960 - 26 F CA 56.500 - 26 F CB 43.600 - 26 F N 128.860 - 27 I HN 9.150 - 27 I HA 4.760 - 27 I C 174.590 - 27 I CA 61.200 - 27 I CB 42.930 - 27 I N 115.880 - 28 L HN 8.980 - 28 L HA 5.620 - 28 L C 175.080 - 28 L CA 53.450 - 28 L CB 44.770 - 28 L CG 27.440 - 28 L N 128.860 - 29 T HN 9.040 - 29 T HA 4.800 - 29 T C 172.350 - 29 T CA 61.240 - 29 T CB 69.143 - 29 T N 121.800 - 30 D HN 9.200 - 30 D HA 4.380 - 30 D C 175.550 - 30 D CA 55.870 - 30 D CB 40.100 - 30 D N 125.860 - 31 N HN 9.270 - 31 N HA 4.230 - 31 N C 174.480 - 31 N CA 53.820 - 31 N CB 38.860 - 31 N CG 178.220 - 31 N N 112.890 - 32 C HN 8.110 - 32 C HA 4.790 - 32 C CA 58.260 - 32 C CB 31.570 - 32 C N 117.320 - 33 L HA 5.440 - 33 L C 175.230 - 33 L CA 53.080 - 33 L CB 43.980 - 33 L CG 25.180 - 34 Y HN 9.440 - 34 Y HA 4.750 - 34 Y C 174.920 - 34 Y CA 56.850 - 34 Y CB 41.750 - 34 Y N 124.330 - 35 Y HN 7.590 - 35 Y HA 4.350 - 35 Y C 174.200 - 35 Y CA 54.700 - 35 Y CB 38.890 - 35 Y N 114.350 - 36 F HN 9.500 - 36 F HA 4.910 - 36 F C 175.390 - 36 F CA 56.910 - 36 F CB 43.150 - 36 F N 119.600 - 37 E HN 8.830 - 37 E HA 4.230 - 37 E C 174.390 - 37 E CA 60.310 - 37 E CB 30.080 - 37 E CG 36.270 - 37 E N 123.680 - 38 Y HN 7.800 - 38 Y HA 5.290 - 38 Y C 176.970 - 38 Y CA 55.700 - 38 Y CB 41.600 - 38 Y N 112.450 - 39 T HN 8.460 - 39 T HA 3.310 - 39 T C 175.100 - 39 T CA 64.350 - 39 T CB 68.010 - 39 T N 112.440 - 40 T HN 6.810 - 40 T HA 4.480 - 40 T C 175.130 - 40 T CA 60.540 - 40 T CB 68.900 - 40 T N 105.450 - 41 D HN 7.270 - 41 D HA 4.630 - 41 D C 175.840 - 41 D CA 55.370 - 41 D CB 42.160 - 41 D N 123.630 - 42 K HN 8.530 - 42 K HA 4.320 - 42 K C 176.660 - 42 K CA 56.760 - 42 K CB 33.520 - 42 K CG 25.090 - 42 K N 118.810 - 43 E HN 7.890 - 43 E HA 4.600 - 43 E CA 52.550 - 43 E CB 31.340 - 43 E N 117.060 - 44 P HA 4.630 - 44 P C 173.210 - 44 P CA 63.870 - 44 P CB 35.930 - 44 P CG 28.870 - 45 R HN 8.400 - 45 R HA 4.200 - 45 R C 176.320 - 45 R CA 55.200 - 45 R CB 30.380 - 45 R CG 28.760 - 45 R N 122.190 - 46 G HN 6.490 - 46 G HA2 3.030 - 46 G HA3 3.840 - 46 G C 169.590 - 46 G CA 44.780 - 46 G N 104.610 - 47 I HN 7.830 - 47 I HA 4.370 - 47 I C 175.190 - 47 I CA 60.780 - 47 I CB 42.170 - 47 I N 116.950 - 48 I HN 9.180 - 48 I HA 4.750 - 48 I CA 58.480 - 48 I CB 40.120 - 48 I N 127.160 - 50 L HA 4.250 - 50 L C 177.230 - 50 L CA 55.550 - 50 L CB 41.410 - 50 L CG 26.560 - 51 E HN 7.930 - 51 E HA 4.030 - 51 E C 176.840 - 51 E CA 58.920 - 51 E CB 29.620 - 51 E CG 35.540 - 51 E N 117.760 - 53 L HN 7.760 - 53 L HA 4.810 - 53 L C 176.320 - 53 L CA 54.100 - 53 L CB 43.770 - 53 L CG 22.790 - 53 L N 117.110 - 54 S HN 8.580 - 54 S HA 4.610 - 54 S C 171.640 - 54 S CA 56.670 - 54 S CB 65.740 - 54 S N 114.030 - 55 I HN 8.400 - 55 I HA 5.950 - 55 I C 174.710 - 55 I CA 58.710 - 55 I CB 42.470 - 55 I N 118.640 - 56 R HN 9.130 - 56 R HA 5.110 - 56 R C 174.670 - 56 R CA 54.240 - 56 R CB 33.010 - 56 R CG 26.200 - 56 R N 122.030 - 57 E HN 9.130 - 57 E HA 4.510 - 57 E C 175.480 - 57 E CA 57.840 - 57 E CB 30.760 - 57 E CG 38.280 - 57 E N 123.340 - 58 V HN 7.360 - 58 V HA 5.260 - 58 V C 173.210 - 58 V CA 59.730 - 58 V CB 36.050 - 58 V N 113.810 - 60 D HN 9.130 - 60 D HA 4.760 - 60 D CA 51.700 - 60 D CB 47.920 - 60 D N 127.950 - 61 P HA 4.410 - 61 P C 176.920 - 61 P CA 64.390 - 61 P CB 32.510 - 61 P CG 27.440 - 62 R HN 8.870 - 62 R HA 4.530 - 62 R C 176.180 - 62 R CA 56.680 - 62 R CB 33.630 - 62 R CG 27.370 - 62 R N 115.820 - 63 K HN 8.420 - 63 K HA 4.520 - 63 K CA 50.940 - 63 K CB 32.750 - 63 K N 120.470 - 64 P HA 4.720 - 64 P C 175.880 - 64 P CA 61.700 - 64 P CB 33.470 - 64 P CG 25.950 - 65 N HN 9.120 - 65 N HA 4.330 - 65 N C 175.260 - 65 N CA 53.470 - 65 N CB 37.530 - 65 N CG 180.340 - 65 N N 113.450 - 66 C HN 9.100 - 66 C HA 5.960 - 66 C C 175.890 - 66 C CA 59.420 - 66 C CB 30.520 - 66 C N 115.210 - 67 F HN 8.990 - 67 F HA 5.280 - 67 F C 172.280 - 67 F CA 56.210 - 67 F CB 41.520 - 67 F N 116.420 - 68 E HN 9.730 - 68 E HA 5.740 - 68 E C 176.140 - 68 E CA 54.000 - 68 E CB 35.150 - 68 E CG 38.030 - 68 E N 117.570 - 69 L HN 8.820 - 69 L HA 5.740 - 69 L C 175.650 - 69 L CA 53.080 - 69 L CB 44.300 - 69 L CG 24.570 - 69 L N 121.850 - 70 Y HN 8.850 - 70 Y HA 5.370 - 70 Y C 171.720 - 70 Y CA 55.360 - 70 Y CB 42.020 - 70 Y N 119.690 - 71 N HN 8.960 - 71 N HA 4.760 - 71 N CA 49.790 - 71 N CB 39.840 - 71 N CG 176.630 - 71 N N 120.640 - 79 I HN 8.300 - 79 I HA 4.180 - 79 I C 176.070 - 79 I CB 38.450 - 79 I N 125.480 - 80 K HN 8.380 - 80 K HA 4.320 - 80 K C 176.010 - 80 K CA 56.260 - 80 K CB 33.190 - 80 K CG 24.820 - 80 K N 126.060 - 81 A HN 8.320 - 81 A HA 4.350 - 81 A C 177.420 - 81 A CA 51.960 - 81 A CB 19.440 - 81 A N 125.250 - 82 C HN 8.300 - 82 C HA 4.770 - 82 C C 174.560 - 82 C CA 58.460 - 82 C CB 28.240 - 82 C N 118.320 - 83 K HN 8.520 - 83 K HA 4.450 - 83 K C 176.490 - 83 K CA 56.710 - 83 K CB 33.290 - 83 K CG 24.750 - 83 K N 123.790 - 84 T HN 8.200 - 84 T HA 4.500 - 84 T C 174.820 - 84 T CA 61.800 - 84 T CB 70.270 - 84 T N 114.650 - 85 E HN 8.510 - 85 E HA 4.370 - 85 E C 176.820 - 85 E CA 56.650 - 85 E CB 30.140 - 85 E CG 36.290 - 85 E N 122.910 - 86 A HN 8.440 - 86 A HA 4.770 - 86 A C 177.740 - 86 A CA 53.420 - 86 A CB 19.240 - 86 A N 124.480 - 87 D HN 8.190 - 87 D HA 4.580 - 87 D C 176.930 - 87 D CA 54.400 - 87 D CB 41.120 - 87 D N 118.320 - 88 G HN 8.270 - 88 G HA2 3.960 - 88 G HA3 3.960 - 88 G C 174.250 - 88 G CA 45.560 - 88 G N 108.640 - 89 R HN 8.010 - 89 R HA 4.350 - 89 R C 176.110 - 89 R CA 56.640 - 89 R CB 30.940 - 89 R CG 27.190 - 89 R N 120.480 - 90 V HN 8.230 - 90 V HA 4.190 - 90 V C 176.180 - 90 V CA 62.600 - 90 V CB 32.700 - 90 V N 122.000 - 91 V HN 8.340 - 91 V HA 4.190 - 91 V C 175.920 - 91 V CA 62.120 - 91 V CB 32.990 - 91 V N 124.920 - 92 E HN 8.530 - 92 E HA 4.330 - 92 E C 176.830 - 92 E CA 56.740 - 92 E CB 30.370 - 92 E CG 36.330 - 92 E N 125.170 - 93 G HN 8.410 - 93 G HA2 3.940 - 93 G HA3 3.940 - 93 G C 173.790 - 93 G CA 45.380 - 93 G N 109.730 - 94 N HN 8.330 - 94 N HA 4.690 - 94 N C 174.950 - 94 N CA 53.300 - 94 N CB 38.890 - 94 N CG 180.350 - 94 N N 118.150 - 95 H HN 8.360 - 95 H HA 4.010 - 95 H C 174.500 - 95 H CA 55.770 - 95 H CB 29.980 - 95 H N 119.750 - 96 V HN 8.120 - 96 V HA 4.510 - 96 V C 176.130 - 96 V CA 62.130 - 96 V CB 34.090 - 96 V N 122.640 - 97 V HN 8.280 - 97 V HA 4.150 - 97 V C 177.740 - 97 V CA 60.870 - 97 V CB 32.590 - 97 V N 124.850 - 98 Y HN 8.190 - 98 Y HA 4.630 - 98 Y C 176.200 - 98 Y CA 54.530 - 98 Y CB 41.530 - 98 Y N 118.320 - 99 R HN 8.330 - 99 R HA 4.930 - 99 R C 172.770 - 99 R CA 55.980 - 99 R CB 32.110 - 99 R CG 28.900 - 99 R N 120.710 - 100 I HN 8.650 - 100 I HA 4.930 - 100 I C 173.810 - 100 I CA 58.200 - 100 I CB 40.330 - 100 I N 127.790 - 101 S HN 8.810 - 101 S HA 4.340 - 101 S C 174.650 - 101 S CA 55.920 - 101 S CB 65.130 - 101 S N 117.850 - 102 A HN 8.450 - 102 A HA 3.810 - 102 A CA 49.040 - 102 A CB 19.630 - 102 A N 130.440 - 103 P HA 4.400 - 103 P C 175.600 - 103 P CA 64.920 - 103 P CB 32.260 - 103 P CG 27.870 - 104 S HN 7.200 - 104 S HA 4.130 - 104 S CA 56.280 - 104 S CB 64.290 - 104 S N 108.580 - 105 P HA 4.210 - 105 P C 179.170 - 105 P CA 65.690 - 105 P CB 31.840 - 105 P CG 27.710 - 106 E HN 9.170 - 106 E HA 4.130 - 106 E C 179.480 - 106 E CA 60.740 - 106 E CB 28.200 - 106 E CG 37.070 - 106 E N 119.120 - 107 E HN 8.120 - 107 E HA 4.400 - 107 E C 178.930 - 107 E CA 59.580 - 107 E CB 30.350 - 107 E CG 38.330 - 107 E N 118.610 - 108 K HN 8.150 - 108 K HA 3.820 - 108 K C 177.340 - 108 K CA 60.740 - 108 K CB 31.830 - 108 K CG 22.830 - 108 K N 120.850 - 109 E HN 8.120 - 109 E HA 3.950 - 109 E C 179.320 - 109 E CA 59.750 - 109 E CB 29.220 - 109 E CG 35.940 - 109 E N 118.490 - 110 E HN 8.130 - 110 E HA 4.040 - 110 E C 180.400 - 110 E CA 59.220 - 110 E CB 28.910 - 110 E CG 35.710 - 110 E N 117.930 - 111 W HN 8.630 - 111 W HA 4.000 - 111 W C 178.730 - 111 W CA 62.540 - 111 W CB 28.760 - 111 W N 119.780 - 112 M HN 8.480 - 112 M HA 3.940 - 112 M C 176.240 - 112 M CA 60.910 - 112 M CB 32.760 - 112 M N 116.800 - 113 K HN 8.150 - 113 K HA 3.900 - 113 K C 179.980 - 113 K CA 60.110 - 113 K CB 32.680 - 113 K CG 25.310 - 113 K N 120.850 - 114 S HN 8.160 - 114 S HA 4.120 - 114 S C 176.600 - 114 S CA 63.210 - 114 S CB 66.570 - 114 S N 116.500 - 115 I HN 8.690 - 115 I HA 3.580 - 115 I C 177.380 - 115 I CA 66.420 - 115 I CB 38.150 - 115 I N 123.400 - 116 K HN 8.480 - 116 K HA 3.880 - 116 K C 179.050 - 116 K CA 60.540 - 116 K CB 32.330 - 116 K CG 26.390 - 116 K N 119.160 - 117 A HN 7.870 - 117 A HA 4.180 - 117 A C 179.310 - 117 A CA 54.960 - 117 A CB 18.080 - 117 A N 120.210 - 118 S HN 7.560 - 118 S HA 4.200 - 118 S C 176.610 - 118 S CA 61.400 - 118 S CB 64.430 - 118 S N 112.800 - 119 I HN 8.040 - 119 I HA 3.980 - 119 I C 177.720 - 119 I CA 64.280 - 119 I CB 39.020 - 119 I N 118.300 - 120 S HN 7.820 - 120 S HA 4.430 - 120 S C 174.040 - 120 S CA 58.860 - 120 S CB 63.920 - 120 S N 114.200 - 121 R HN 7.840 - 121 R HA 4.280 - 121 R C 175.980 - 121 R CA 56.620 - 121 R CB 30.400 - 121 R CG 26.940 - 121 R N 122.670 - 122 D HN 8.340 - 122 D HA 4.860 - 122 D CA 52.920 - 122 D CB 41.030 - 122 D N 123.030 - 123 P HA 4.430 - 123 P C 175.850 - 123 P CA 63.540 - 123 P CB 31.800 - 123 P CG 26.930 - 124 F HN 7.640 - 124 F HA 4.880 - 124 F CA 59.200 - 124 F CB 40.160 - 124 F N 124.610 - -S2 -5 0.844894318214 P -6 0.863651346091 D -7 0.881498910521 R -8 0.885531415399 E -9 0.870672138924 G -10 0.873489673954 W -11 0.883187776042 L -12 0.887069108591 L -13 0.849226951169 K -14 0.779019710773 L -15 0.734586973669 G -16 0.698423627485 G -17 0.701254467228 R -18 0.695430606083 V -19 0.692163477885 K -20 0.722671772541 T -21 0.762268889257 W -22 0.850429221357 K -23 0.881927060032 R -24 0.910525103711 R -25 0.897029571089 W -26 0.902809857134 F -27 0.902838690322 I -28 0.911312678004 L -29 0.892403919448 T -30 0.861684833995 D -31 0.84856694917 N -32 0.848641276252 C -33 0.870140799988 L -34 0.865548493838 Y -35 0.864318111407 Y -36 0.861223843457 F -37 0.87559096898 E -38 0.884091808104 Y -39 0.87787724529 T -40 0.833070567556 T -41 0.794373175517 D -42 0.766844757993 K -43 0.77377202694 E -44 0.802241474531 P -45 0.823685472131 R -46 0.848123003824 G -47 0.81752273368 I -48 0.781329172578 I -50 0.754414498467 L -51 0.794085342711 E -53 0.872219201021 L -54 0.894316115677 S -55 0.91103723894 I -56 0.909856177618 R -57 0.906809835715 E -58 0.910738219196 V -60 0.843315673885 D -61 0.787075785347 P -62 0.771678925415 R -63 0.782225029176 K -64 0.823100381274 P -65 0.855390508012 N -66 0.898230321303 C -67 0.920365105829 F -68 0.932381889496 E -69 0.927425192059 L -70 0.912949636183 Y -71 0.883814297825 N -79 0.182551052338 I -80 0.208527731283 K -81 0.255299682461 A -82 0.278351479058 C -83 0.282788521662 K -84 0.344223962365 T -85 0.444884679421 E -86 0.572043412902 A -87 0.566055673953 D -88 0.381629614644 G -89 0.293616237375 R -90 0.262660718008 V -91 0.301209511816 V -92 0.26263009305 E -93 0.276725232692 G -94 0.355961184851 N -95 0.568131803106 H -96 0.715999216192 V -97 0.793514186916 V -98 0.843885918001 Y -99 0.879594805183 R -100 0.889895573157 I -101 0.857305231031 S -102 0.839579873378 A -103 0.825438780663 P -104 0.850857848126 S -105 0.869830363717 P -106 0.891725183767 E -107 0.894911128515 E -108 0.900293909766 K -109 0.90784850974 E -110 0.915195833327 E -111 0.917000191791 W -112 0.910379712769 M -113 0.906360658952 K -114 0.905277618732 S -115 0.904649307827 I -116 0.897936609269 K -117 0.878194708656 A -118 0.846138484444 S -119 0.776055664471 I -120 0.692489976313 S -121 0.62501778697 R -122 0.555945210496 D -123 0.515903150602 P -124 0.484917150044 F - -pH -6.50 diff --git a/train_model/shifts/15680.tab b/train_model/shifts/15680.tab deleted file mode 100644 index 563c200..0000000 --- a/train_model/shifts/15680.tab +++ /dev/null @@ -1,1503 +0,0 @@ -REMARK 4 T HN 8.042 59.373 32.468 -REMARK 4 T CA 60.147 59.373 32.468 -REMARK 4 T CB 69.074 59.373 32.468 -REMARK 4 T N 116.025 59.373 32.468 -REMARK 5 P C 176.033 53.633 32.468 -REMARK 5 P CA 64.198 53.633 32.468 -REMARK 5 P CB 31.218 53.633 32.468 -REMARK 51 D HN 7.723 52.000 32.468 -REMARK 51 D C 175.701 52.000 32.468 -REMARK 51 D CA 55.097 52.000 32.468 -REMARK 51 D CB 40.593 52.000 32.468 -REMARK 51 D N 118.894 52.000 32.468 -REMARK 81 S HN 7.901 52.083 32.468 -REMARK 81 S C 174.068 52.083 32.468 -REMARK 81 S CA 58.010 52.083 32.468 -REMARK 81 S CB 64.377 52.083 32.468 -REMARK 81 S N 114.284 52.083 32.468 -REMARK 82 Q HN 8.253 55.263 32.468 -REMARK 82 Q C 176.571 55.263 32.468 -REMARK 82 Q CA 55.810 55.263 32.468 -REMARK 82 Q CB 27.154 55.263 32.468 -REMARK 82 Q N 118.136 55.263 32.468 -REMARK 83 E HN 7.812 55.843 32.468 -REMARK 83 E C 175.973 55.843 32.468 -REMARK 83 E CA 54.686 55.843 32.468 -REMARK 83 E CB 30.040 55.843 32.468 -REMARK 83 E N 116.899 55.843 32.468 -REMARK 84 D HN 7.683 58.477 32.468 -REMARK 84 D C 177.255 58.477 32.468 -REMARK 84 D CA 54.464 58.477 32.468 -REMARK 84 D CB 41.778 58.477 32.468 -REMARK 84 D N 121.271 58.477 32.468 -REMARK 136 R HN 7.793 61.037 32.468 -REMARK 136 R C 176.421 61.037 32.468 -REMARK 136 R CA 57.255 61.037 32.468 -REMARK 136 R CB 39.941 61.037 32.468 -REMARK 136 R N 118.306 61.037 32.468 -REMARK 137 E HN 7.980 61.843 32.468 -REMARK 137 E C 176.398 61.843 32.468 -REMARK 137 E CA 54.377 61.843 32.468 -REMARK 137 E CB 40.754 61.843 32.468 -REMARK 137 E N 120.575 61.843 32.468 -REMARK 142 c HN 7.776 60.710 32.468 -REMARK 142 c C 173.378 60.710 32.468 -REMARK 142 c CA 53.601 60.710 32.468 -REMARK 142 c CB 44.144 60.710 32.468 -REMARK 142 c N 115.965 60.710 32.468 -REMARK 143 V HN 8.302 58.490 32.468 -REMARK 143 V C 173.541 58.490 32.468 -REMARK 143 V CA 55.172 58.490 32.468 -REMARK 143 V CB 35.489 58.490 32.468 -REMARK 143 V N 121.410 58.490 32.468 -REMARK 166 C HN 8.358 52.030 32.468 -REMARK 166 C CA 53.796 52.030 32.468 -REMARK 166 C CB 29.194 52.030 32.468 -REMARK 166 C N 123.018 52.030 32.468 -REMARK 167 P C 177.870 52.987 32.468 -REMARK 167 P CA 65.864 52.987 32.468 -REMARK 167 P CB 30.978 52.987 32.468 -REMARK 214 E HN 7.845 54.623 32.468 -REMARK 214 E C 176.325 54.623 32.468 -REMARK 214 E CA 55.733 54.623 32.468 -REMARK 214 E CB 28.940 54.623 32.468 -REMARK 214 E N 118.088 54.623 32.468 -REMARK 215 S HN 7.628 58.500 32.468 -REMARK 215 S CA 56.984 58.500 32.468 -REMARK 215 S CB 63.119 58.500 32.468 -REMARK 215 S N 118.487 58.500 32.468 -REMARK 216 P C 177.616 67.060 32.468 -REMARK 216 P CA 63.883 67.060 32.468 -REMARK 216 P CB 31.185 67.060 32.468 -REMARK 217 E HN 8.867 73.813 32.468 -REMARK 217 E C 177.257 73.813 32.468 -REMARK 217 E CA 58.083 73.813 32.468 -REMARK 217 E CB 28.863 73.813 32.468 -REMARK 217 E N 119.433 73.813 32.468 -REMARK 218 T HN 7.714 73.503 32.468 -REMARK 218 T C 174.649 73.503 32.468 -REMARK 218 T CA 62.142 73.503 32.468 -REMARK 218 T CB 68.809 73.503 32.468 -REMARK 218 T N 113.012 73.503 32.468 -REMARK 219 A HN 7.718 67.557 32.468 -REMARK 219 A C 177.528 67.557 32.468 -REMARK 219 A CA 52.507 67.557 32.468 -REMARK 219 A CB 18.603 67.557 32.468 -REMARK 219 A N 124.760 67.557 32.468 -REMARK 220 A HN 7.880 61.383 32.468 -REMARK 220 A C 178.754 61.383 32.468 -REMARK 220 A CA 52.795 61.383 32.468 -REMARK 220 A CB 18.509 61.383 32.468 -REMARK 220 A N 121.113 61.383 32.468 -REMARK 221 H HN 7.858 54.263 32.468 -REMARK 221 H CB 29.366 54.263 32.468 -REMARK 221 H N 117.556 54.263 32.468 - -DATA SEQUENCE SMNTPREVTL HFLRTAGHPL TRWALQRQPP SPKQLEEEFL KIPSNFVSPE -DATA SEQUENCE DLDIPGHASK DRYKTILPNP QSRVCLGRAQ SQEDGDYINA NYIRGYDGKE -DATA SEQUENCE KVYIATQGPM PNTVSDFWEM VWQEEVSLIV MLTQLREGKE KcVHYWPTEE -DATA SEQUENCE ETYGPFQIRI QDMKECPEYT VRQLTIQYQE ERRSVKHILF SAWPDHQTPE -DATA SEQUENCE SAGPLLRLVA EVEESPETAA HPGPIVVHCS AGIGRTGCFI ATRIGCQQLK -DATA SEQUENCE ARGEVDILGI VCQLRLDRGG MIQTAEQYQF LHHTLALYAG QLPEEP - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 N C 174.856 - 3 N CA 53.116 - 3 N CB 38.743 - 6 R HN 8.366 - 6 R C 177.756 - 6 R CA 58.369 - 6 R CB 29.528 - 6 R N 121.076 - 7 E HN 8.271 - 7 E C 179.155 - 7 E CA 59.048 - 7 E CB 28.909 - 7 E N 118.430 - 8 V HN 7.746 - 8 V C 178.726 - 8 V CA 65.859 - 8 V CB 31.557 - 8 V N 120.914 - 9 T HN 7.844 - 9 T C 175.864 - 9 T CA 65.715 - 9 T CB 68.348 - 9 T N 117.710 - 10 L HN 8.100 - 10 L C 178.335 - 10 L CA 57.635 - 10 L CB 41.076 - 10 L N 120.695 - 11 H HN 7.970 - 11 H C 178.385 - 11 H CA 59.979 - 11 H CB 30.156 - 11 H N 117.939 - 12 F HN 7.966 - 12 F C 177.234 - 12 F CA 61.573 - 12 F CB 38.497 - 12 F N 121.167 - 13 L HN 8.066 - 13 L C 178.229 - 13 L CA 57.194 - 13 L CB 40.870 - 13 L N 117.282 - 14 R HN 7.974 - 14 R C 177.526 - 14 R CA 57.862 - 14 R CB 31.230 - 14 R N 113.709 - 15 T HN 7.169 - 15 T C 174.777 - 15 T CA 61.765 - 15 T CB 71.315 - 15 T N 106.940 - 16 A HN 7.895 - 16 A C 177.387 - 16 A CA 52.869 - 16 A CB 19.017 - 16 A N 127.564 - 17 G HN 7.744 - 17 G C 172.607 - 17 G CA 45.760 - 17 G N 105.662 - 18 H HN 10.487 - 18 H CA 52.013 - 18 H CB 29.170 - 18 H N 121.968 - 19 P C 176.240 - 19 P CA 63.768 - 19 P CB 31.540 - 20 L HN 9.058 - 20 L C 176.368 - 20 L CA 52.933 - 20 L CB 44.559 - 20 L N 125.555 - 21 T HN 8.100 - 21 T C 173.696 - 21 T CA 61.267 - 21 T CB 71.043 - 21 T N 112.402 - 22 R HN 9.342 - 22 R C 176.564 - 22 R CA 60.048 - 22 R CB 33.361 - 22 R N 129.435 - 23 W HN 7.867 - 23 W C 177.429 - 23 W CA 60.174 - 23 W CB 29.198 - 23 W N 117.776 - 24 A HN 8.044 - 24 A C 179.847 - 24 A CA 55.061 - 24 A CB 18.205 - 24 A N 123.425 - 25 L HN 8.109 - 25 L C 176.790 - 25 L CA 57.214 - 25 L CB 42.263 - 25 L N 115.256 - 26 Q HN 7.253 - 26 Q C 177.473 - 26 Q CA 57.759 - 26 Q CB 31.115 - 26 Q N 111.379 - 27 R HN 8.136 - 27 R C 176.490 - 27 R CA 55.828 - 27 R CB 30.855 - 27 R N 115.356 - 28 Q HN 8.356 - 28 Q CA 53.318 - 28 Q CB 29.512 - 28 Q N 119.945 - 30 P C 175.262 - 30 P CA 61.980 - 30 P CB 31.447 - 31 S HN 8.432 - 31 S CA 55.696 - 31 S CB 63.057 - 31 S N 118.787 - 33 K C 175.591 - 33 K CA 56.186 - 33 K CB 27.020 - 34 Q HN 7.568 - 34 Q C 179.879 - 34 Q CA 56.090 - 34 Q CB 30.039 - 34 Q N 119.561 - 35 L HN 8.269 - 35 L C 178.454 - 35 L CA 57.153 - 35 L CB 42.067 - 35 L N 119.672 - 36 E HN 8.231 - 36 E C 177.570 - 36 E CA 59.871 - 36 E CB 29.203 - 36 E N 121.178 - 37 E HN 7.818 - 37 E C 178.613 - 37 E CA 59.130 - 37 E CB 29.105 - 37 E N 117.438 - 38 E HN 7.907 - 38 E C 173.126 - 38 E CA 59.440 - 38 E CB 31.367 - 38 E N 119.713 - 39 F HN 8.484 - 39 F C 178.297 - 39 F CA 60.553 - 39 F CB 38.545 - 39 F N 118.829 - 40 L HN 7.992 - 40 L C 178.027 - 40 L CA 56.203 - 40 L CB 41.492 - 40 L N 117.592 - 41 K HN 7.010 - 41 K C 175.887 - 41 K CA 56.330 - 41 K CB 32.893 - 41 K N 117.014 - 42 I HN 7.036 - 42 I CA 59.578 - 42 I CB 38.287 - 42 I N 120.010 - 43 P C 177.788 - 43 P CA 62.283 - 43 P CB 32.271 - 44 S HN 8.545 - 44 S C 174.486 - 44 S CA 61.183 - 44 S CB 62.609 - 44 S N 119.512 - 45 N HN 8.519 - 45 N C 174.525 - 45 N CA 53.089 - 45 N CB 38.683 - 45 N N 117.189 - 46 F HN 7.564 - 46 F C 178.153 - 46 F CA 57.116 - 46 F CB 38.720 - 46 F N 114.458 - 47 V HN 9.120 - 47 V C 175.292 - 47 V CA 60.366 - 47 V CB 32.773 - 47 V N 122.604 - 48 S HN 8.929 - 48 S CA 55.828 - 48 S CB 63.262 - 48 S N 122.921 - 49 P C 178.924 - 49 P CA 65.602 - 49 P CB 31.204 - 50 E HN 8.754 - 50 E C 177.045 - 50 E CA 58.398 - 50 E CB 28.058 - 50 E N 116.615 - 52 L HN 7.243 - 52 L CA 54.597 - 52 L CB 42.599 - 52 L N 121.383 - 56 G C 174.406 - 56 G CA 45.010 - 57 H HN 8.569 - 57 H C 176.873 - 57 H CA 54.530 - 57 H CB 27.037 - 57 H N 114.667 - 58 A HN 8.272 - 58 A CA 54.189 - 58 A CB 18.014 - 58 A N 121.470 - 59 S C 174.560 - 59 S CA 59.458 - 59 S CB 62.638 - 60 K HN 8.109 - 60 K C 174.407 - 60 K CA 55.556 - 60 K CB 32.418 - 60 K N 120.415 - 61 D HN 7.202 - 61 D C 174.348 - 61 D CA 53.521 - 61 D CB 42.842 - 61 D N 121.737 - 62 R HN 9.057 - 62 R C 176.027 - 62 R CA 59.214 - 62 R CB 30.500 - 62 R N 126.614 - 63 Y HN 9.364 - 63 Y C 176.451 - 63 Y CA 56.117 - 63 Y CB 39.068 - 63 Y N 119.223 - 64 K HN 8.409 - 64 K C 177.243 - 64 K CA 58.146 - 64 K CB 31.793 - 64 K N 120.842 - 65 T HN 7.400 - 65 T C 174.459 - 65 T CA 60.576 - 65 T CB 68.488 - 65 T N 102.681 - 66 I HN 7.257 - 66 I C 172.387 - 66 I CA 61.164 - 66 I CB 36.905 - 66 I N 126.272 - 67 L HN 7.740 - 67 L CA 50.937 - 67 L CB 43.404 - 67 L N 125.871 - 68 P C 176.028 - 68 P CA 61.830 - 68 P CB 31.784 - 69 N HN 7.985 - 69 N CA 52.611 - 69 N CB 35.174 - 69 N N 121.613 - 70 P C 178.818 - 70 P CA 65.750 - 70 P CB 31.581 - 71 Q HN 8.831 - 71 Q C 176.044 - 71 Q CA 58.345 - 71 Q CB 26.915 - 71 Q N 116.251 - 72 S HN 7.264 - 72 S C 173.796 - 72 S CA 55.816 - 72 S CB 63.824 - 72 S N 108.721 - 73 R HN 7.077 - 73 R C 174.310 - 73 R CA 56.411 - 73 R CB 30.413 - 73 R N 125.003 - 74 V HN 6.924 - 74 V C 174.657 - 74 V CA 61.922 - 74 V CB 31.088 - 74 V N 123.407 - 75 C HN 8.639 - 75 C C 175.309 - 75 C CA 57.442 - 75 C CB 28.286 - 75 C N 127.615 - 76 L HN 9.180 - 76 L C 176.638 - 76 L CA 54.071 - 76 L CB 39.896 - 76 L N 127.285 - 77 G HN 9.329 - 77 G C 175.920 - 77 G CA 44.957 - 77 G N 113.063 - 78 R HN 7.417 - 78 R C 175.268 - 78 R CA 57.993 - 78 R CB 25.634 - 78 R N 118.392 - 79 A HN 7.389 - 79 A C 178.465 - 79 A CA 54.313 - 79 A CB 17.931 - 79 A N 120.539 - 80 Q HN 7.832 - 80 Q C 175.563 - 80 Q CA 56.979 - 80 Q CB 28.181 - 80 Q N 114.313 - 85 G HN 8.209 - 85 G C 173.470 - 85 G CA 44.259 - 85 G N 110.046 - 86 D HN 8.305 - 86 D C 178.517 - 86 D CA 52.314 - 86 D CB 43.102 - 86 D N 121.022 - 87 Y HN 7.460 - 87 Y C 175.251 - 87 Y CA 60.460 - 87 Y CB 40.347 - 87 Y N 119.633 - 88 I HN 7.999 - 88 I C 172.404 - 88 I CA 59.514 - 88 I CB 41.368 - 88 I N 125.330 - 89 N HN 8.074 - 89 N C 173.338 - 89 N CA 52.369 - 89 N CB 35.242 - 89 N N 126.482 - 90 A HN 7.502 - 90 A C 174.724 - 90 A CA 51.166 - 90 A CB 22.038 - 90 A N 128.611 - 91 N HN 8.460 - 91 N C 174.173 - 91 N CA 53.581 - 91 N CB 44.946 - 91 N N 116.107 - 92 Y HN 8.859 - 92 Y C 175.714 - 92 Y CA 58.156 - 92 Y CB 39.487 - 92 Y N 120.893 - 93 I HN 9.096 - 93 I C 176.117 - 93 I CA 57.287 - 93 I CB 38.074 - 93 I N 124.683 - 94 R HN 8.610 - 94 R C 177.323 - 94 R CA 55.873 - 94 R CB 30.839 - 94 R N 126.844 - 95 G HN 8.881 - 95 G CA 42.105 - 95 G N 104.876 - 96 Y HN 7.181 - 96 Y C 176.058 - 96 Y CA 56.447 - 96 Y N 124.602 - 97 D HN 8.358 - 97 D C 175.804 - 97 D CA 53.879 - 97 D N 122.056 - 98 G HN 7.929 - 98 G C 173.725 - 98 G CA 44.533 - 98 G N 105.215 - 99 K HN 6.653 - 99 K C 176.116 - 99 K CA 56.841 - 99 K CB 32.067 - 99 K N 121.645 - 100 E HN 8.484 - 100 E C 176.522 - 100 E CA 57.156 - 100 E CB 29.962 - 100 E N 124.278 - 101 K HN 9.273 - 101 K C 174.337 - 101 K CA 57.433 - 101 K CB 30.166 - 101 K N 114.180 - 102 V HN 7.169 - 102 V C 176.708 - 102 V CA 64.836 - 102 V CB 31.562 - 102 V N 118.157 - 103 Y HN 8.189 - 103 Y C 175.181 - 103 Y CA 53.424 - 103 Y CB 40.523 - 103 Y N 114.441 - 104 I HN 8.875 - 104 I C 174.138 - 104 I CA 60.787 - 104 I CB 42.284 - 104 I N 121.657 - 105 A HN 8.398 - 105 A C 176.026 - 105 A CA 49.372 - 105 A CB 21.247 - 105 A N 128.688 - 106 T HN 8.310 - 106 T C 170.204 - 106 T CA 57.814 - 106 T CB 70.885 - 106 T N 115.632 - 107 Q HN 6.577 - 107 Q C 175.762 - 107 Q CA 52.439 - 107 Q CB 28.068 - 107 Q N 117.633 - 108 G HN 8.628 - 108 G CA 43.590 - 108 G N 110.908 - 109 P C 174.768 - 109 P CA 63.561 - 109 P CB 31.322 - 110 M HN 8.068 - 110 M CA 53.563 - 110 M CB 33.940 - 110 M N 121.936 - 111 P C 177.213 - 111 P CA 66.229 - 111 P CB 31.323 - 112 N HN 8.606 - 112 N C 175.594 - 112 N CA 53.292 - 112 N CB 36.342 - 112 N N 107.902 - 113 T HN 8.255 - 113 T C 173.875 - 113 T CA 60.433 - 113 T CB 69.366 - 113 T N 111.022 - 114 V HN 7.106 - 114 V C 177.005 - 114 V CA 67.712 - 114 V CB 31.954 - 114 V N 123.952 - 115 S HN 8.316 - 115 S C 176.741 - 115 S CA 62.734 - 115 S CB 61.736 - 115 S N 113.930 - 116 D HN 7.405 - 116 D C 176.149 - 116 D CA 57.017 - 116 D CB 40.020 - 116 D N 122.612 - 117 F HN 8.224 - 117 F C 176.800 - 117 F CA 61.740 - 117 F CB 37.551 - 117 F N 120.740 - 118 W HN 7.927 - 118 W C 179.784 - 118 W CA 59.626 - 118 W CB 29.537 - 118 W N 119.147 - 119 E HN 9.243 - 119 E C 172.774 - 119 E CA 59.015 - 119 E CB 30.364 - 119 E N 121.188 - 126 V C 175.821 - 126 V CA 63.110 - 126 V CB 32.662 - 127 S HN 9.612 - 127 S C 173.471 - 127 S CA 58.156 - 127 S CB 65.330 - 127 S N 121.082 - 128 L HN 8.087 - 128 L CA 54.552 - 128 L CB 45.331 - 128 L N 130.076 - 131 M C 175.172 - 131 M CA 53.869 - 131 M CB 32.979 - 132 L HN 8.050 - 132 L C 175.081 - 132 L CA 53.989 - 132 L CB 42.664 - 132 L N 124.788 - 133 T HN 7.263 - 133 T C 171.276 - 133 T CA 59.641 - 133 T CB 70.716 - 133 T N 113.135 - 134 Q HN 8.472 - 134 Q C 177.247 - 134 Q CA 54.690 - 134 Q CB 30.892 - 134 Q N 118.042 - 135 L HN 8.684 - 135 L C 178.260 - 135 L CA 57.113 - 135 L CB 40.769 - 135 L N 123.814 - 138 G HN 8.084 - 138 G C 173.364 - 138 G CA 44.433 - 138 G N 108.915 - 139 K HN 8.082 - 139 K C 176.926 - 139 K CA 62.630 - 139 K N 120.716 - 140 E HN 8.540 - 140 E CB 35.069 - 140 E N 122.239 - 141 K C 175.331 - 141 K CA 56.215 - 144 H HN 9.181 - 144 H C 174.173 - 144 H CA 54.806 - 144 H CB 34.996 - 144 H N 126.444 - 145 Y HN 6.170 - 145 Y C 173.785 - 145 Y CA 56.027 - 145 Y CB 38.345 - 145 Y N 120.897 - 146 W HN 8.635 - 146 W CA 57.314 - 146 W CB 24.753 - 146 W N 124.458 - 147 P C 176.360 - 147 P CA 61.906 - 147 P CB 32.488 - 148 T HN 8.228 - 148 T C 175.314 - 148 T CA 64.649 - 148 T CB 68.181 - 148 T N 113.285 - 149 E HN 7.992 - 149 E C 173.124 - 149 E CA 58.711 - 149 E CB 31.272 - 149 E N 121.345 - 150 E HN 7.928 - 150 E C 174.092 - 150 E CA 55.001 - 150 E CB 31.605 - 150 E N 119.286 - 151 E HN 8.691 - 151 E C 177.248 - 151 E CA 54.887 - 151 E CB 33.516 - 151 E N 123.939 - 152 T HN 8.497 - 152 T C 173.508 - 152 T CA 60.879 - 152 T CB 69.879 - 152 T N 118.914 - 153 Y HN 8.882 - 153 Y C 175.383 - 153 Y CA 55.307 - 153 Y CB 39.241 - 153 Y N 126.779 - 154 G HN 8.857 - 154 G CA 43.699 - 154 G N 115.714 - 155 P C 178.352 - 155 P CA 65.515 - 155 P CB 32.180 - 156 F HN 7.280 - 156 F C 174.633 - 156 F CA 56.976 - 156 F CB 40.444 - 156 F N 117.731 - 157 Q HN 8.539 - 157 Q C 175.368 - 157 Q CA 54.933 - 157 Q CB 30.473 - 157 Q N 122.177 - 158 I HN 9.005 - 158 I C 173.668 - 158 I CA 59.513 - 158 I CB 38.996 - 158 I N 127.461 - 159 R HN 8.566 - 159 R C 175.247 - 159 R CA 53.492 - 159 R CB 34.266 - 159 R N 125.309 - 160 I HN 8.221 - 160 I C 175.074 - 160 I CA 59.495 - 160 I CB 37.233 - 160 I N 122.230 - 161 Q HN 9.375 - 161 Q C 176.056 - 161 Q CA 56.167 - 161 Q CB 29.751 - 161 Q N 128.006 - 162 D HN 8.357 - 162 D C 173.845 - 162 D CA 59.567 - 162 D N 122.544 - 163 M HN 8.489 - 163 M C 171.979 - 163 M CA 54.629 - 163 M CB 34.508 - 163 M N 119.861 - 164 K HN 6.597 - 164 K C 175.916 - 164 K CA 56.743 - 164 K CB 29.457 - 164 K N 118.278 - 165 E HN 7.914 - 165 E C 176.057 - 165 E CA 56.655 - 165 E CB 29.892 - 165 E N 121.425 - 168 E HN 7.901 - 168 E C 174.740 - 168 E CA 56.506 - 168 E CB 30.255 - 168 E N 111.602 - 169 Y HN 6.748 - 169 Y C 173.407 - 169 Y CA 55.687 - 169 Y CB 39.707 - 169 Y N 112.114 - 170 T HN 8.731 - 170 T C 174.506 - 170 T CA 61.344 - 170 T CB 71.039 - 170 T N 115.739 - 171 V HN 7.872 - 171 V C 177.748 - 171 V CA 59.755 - 171 V CB 29.587 - 171 V N 118.361 - 172 R HN 8.622 - 172 R C 172.721 - 172 R CA 59.686 - 172 R CB 28.709 - 172 R N 120.570 - 173 Q HN 7.540 - 173 Q CA 60.632 - 173 Q CB 32.542 - 173 Q N 121.474 - 179 Q C 176.048 - 179 Q CA 57.679 - 180 E HN 8.368 - 180 E C 175.645 - 180 E CA 56.400 - 180 E CB 29.028 - 180 E N 120.562 - 181 E HN 8.396 - 181 E C 174.297 - 181 E CA 56.102 - 181 E CB 31.452 - 181 E N 123.872 - 182 R HN 8.590 - 182 R C 175.558 - 182 R CA 54.631 - 182 R CB 33.143 - 182 R N 124.517 - 183 R HN 9.287 - 183 R C 174.915 - 183 R CA 54.246 - 183 R CB 34.524 - 183 R N 123.507 - 184 S HN 8.529 - 184 S C 174.123 - 184 S CA 57.302 - 184 S CB 64.217 - 184 S N 116.905 - 185 V HN 8.917 - 185 V C 176.910 - 185 V CA 62.843 - 185 V CB 31.790 - 185 V N 125.809 - 186 K HN 8.584 - 186 K C 174.957 - 186 K CA 56.623 - 186 K CB 29.880 - 186 K N 122.934 - 187 H HN 7.816 - 187 H CA 53.143 - 187 H CB 31.158 - 187 H N 120.787 - 188 I C 175.853 - 188 I CA 62.625 - 188 I CB 32.120 - 189 L HN 8.297 - 189 L C 174.883 - 189 L CA 62.334 - 189 L CB 41.040 - 189 L N 120.333 - 190 F HN 7.702 - 190 F C 174.018 - 190 F CA 56.626 - 190 F CB 40.496 - 190 F N 118.483 - 191 S HN 8.257 - 191 S C 173.709 - 191 S CA 57.577 - 191 S CB 63.656 - 191 S N 122.170 - 192 A HN 5.452 - 192 A C 175.243 - 192 A CA 50.589 - 192 A CB 19.172 - 192 A N 121.315 - 193 W HN 8.071 - 193 W CA 55.503 - 193 W CB 28.423 - 193 W N 124.677 - 194 P C 172.393 - 194 P CA 60.725 - 194 P CB 34.175 - 195 D HN 8.606 - 195 D C 174.440 - 195 D CA 54.954 - 195 D CB 34.963 - 195 D N 129.936 - 196 H HN 9.018 - 196 H C 175.171 - 196 H CA 55.787 - 196 H CB 30.520 - 196 H N 127.218 - 197 Q HN 8.174 - 197 Q C 174.527 - 197 Q CA 55.796 - 197 Q CB 27.894 - 197 Q N 124.124 - 198 T HN 7.632 - 198 T CA 58.824 - 198 T CB 68.794 - 198 T N 115.135 - 199 P C 177.965 - 199 P CA 65.345 - 200 E HN 8.441 - 200 E C 177.813 - 200 E CA 58.138 - 200 E CB 28.384 - 200 E N 115.763 - 201 S HN 7.896 - 201 S CA 58.842 - 201 S CB 63.757 - 201 S N 115.882 - 202 A C 177.862 - 202 A CA 53.475 - 202 A CB 20.426 - 203 G HN 8.037 - 203 G CA 47.405 - 203 G N 105.324 - 205 L C 174.810 - 205 L CA 53.167 - 205 L CB 39.605 - 206 L HN 7.488 - 206 L C 180.531 - 206 L CA 57.400 - 206 L CB 40.199 - 206 L N 120.281 - 207 R HN 8.084 - 207 R C 178.782 - 207 R CA 59.478 - 207 R CB 29.783 - 207 R N 121.182 - 208 L HN 7.933 - 208 L C 177.928 - 208 L CA 57.444 - 208 L CB 40.065 - 208 L N 123.439 - 209 V HN 8.026 - 209 V C 177.517 - 209 V CA 67.262 - 209 V CB 30.818 - 209 V N 118.746 - 210 A HN 7.788 - 210 A C 179.248 - 210 A CA 54.851 - 210 A CB 17.514 - 210 A N 121.364 - 211 E HN 7.713 - 211 E C 178.839 - 211 E CA 57.981 - 211 E CB 28.272 - 211 E N 119.757 - 212 V HN 7.624 - 212 V C 177.215 - 212 V CA 65.115 - 212 V CB 30.991 - 212 V N 117.692 - 213 E HN 8.144 - 213 E C 177.449 - 213 E CA 57.576 - 213 E CB 29.418 - 213 E N 120.743 - 222 P C 177.023 - 222 P CA 63.161 - 222 P CB 31.675 - 223 G HN 8.018 - 223 G CA 43.305 - 223 G N 110.034 - 224 P C 179.074 - 224 P CA 65.942 - 224 P CB 31.453 - 225 I HN 7.915 - 225 I C 178.799 - 225 I CA 58.455 - 225 I CB 32.026 - 225 I N 117.140 - 226 V HN 7.591 - 226 V C 175.236 - 226 V CA 58.680 - 226 V CB 28.225 - 226 V N 120.086 - 227 V HN 8.269 - 227 V C 174.305 - 227 V CA 54.623 - 227 V CB 32.653 - 227 V N 119.721 - 228 H HN 8.628 - 228 H C 174.683 - 228 H CA 54.351 - 228 H CB 28.435 - 228 H N 122.948 - 229 C HN 7.450 - 229 C C 174.648 - 229 C CA 56.695 - 229 C CB 25.986 - 229 C N 115.721 - 230 S HN 7.468 - 230 S CB 69.188 - 230 S N 119.561 - 231 A C 177.077 - 231 A CA 51.344 - 232 G HN 8.715 - 232 G C 174.178 - 232 G CA 46.387 - 232 G N 111.188 - 233 I HN 7.108 - 233 I CA 61.304 - 233 I CB 41.230 - 233 I N 106.138 - 236 T C 175.938 - 236 T CA 67.372 - 237 G HN 6.236 - 237 G C 174.388 - 237 G CA 47.228 - 237 G N 105.608 - 238 C HN 8.332 - 238 C C 177.406 - 238 C CA 63.530 - 238 C CB 27.324 - 238 C N 119.777 - 239 F HN 8.801 - 239 F C 174.681 - 239 F CA 62.178 - 239 F CB 39.427 - 239 F N 121.649 - 240 I HN 7.733 - 240 I C 176.449 - 240 I CA 65.900 - 240 I CB 37.560 - 240 I N 118.802 - 241 A HN 8.443 - 241 A C 179.036 - 241 A CA 54.610 - 241 A CB 19.174 - 241 A N 117.642 - 242 T HN 7.463 - 242 T C 174.946 - 242 T CA 67.090 - 242 T CB 68.494 - 242 T N 113.937 - 243 R HN 7.567 - 243 R C 177.934 - 243 R CA 61.229 - 243 R CB 28.113 - 243 R N 123.170 - 244 I HN 8.178 - 244 I C 178.538 - 244 I CA 64.974 - 244 I CB 38.431 - 244 I N 118.061 - 245 G HN 8.598 - 245 G C 175.411 - 245 G CA 46.930 - 245 G N 108.957 - 246 C HN 8.438 - 246 C C 176.658 - 246 C CA 63.332 - 246 C CB 26.225 - 246 C N 122.310 - 247 Q HN 7.632 - 247 Q C 179.514 - 247 Q CA 58.863 - 247 Q CB 28.313 - 247 Q N 119.584 - 248 Q HN 8.374 - 248 Q C 178.093 - 248 Q CA 60.358 - 248 Q CB 27.493 - 248 Q N 119.927 - 249 L HN 8.352 - 249 L C 179.798 - 249 L CA 58.213 - 249 L CB 42.312 - 249 L N 119.715 - 250 K HN 8.447 - 250 K C 177.246 - 250 K CA 59.232 - 250 K CB 32.168 - 250 K N 119.549 - 251 A HN 7.712 - 251 A C 179.970 - 251 A CA 54.259 - 251 A CB 19.915 - 251 A N 118.056 - 252 R HN 8.628 - 252 R C 177.329 - 252 R CA 55.610 - 252 R CB 32.594 - 252 R N 112.783 - 253 G HN 8.106 - 253 G C 172.580 - 253 G CA 45.424 - 253 G N 108.639 - 254 E HN 7.395 - 254 E C 171.872 - 254 E CA 53.886 - 254 E CB 32.984 - 254 E N 117.327 - 255 V HN 8.994 - 255 V C 171.227 - 255 V CA 58.189 - 255 V CB 34.799 - 255 V N 118.799 - 256 D HN 8.231 - 256 D C 176.109 - 256 D CA 50.890 - 256 D CB 39.916 - 256 D N 128.418 - 257 I HN 7.829 - 257 I C 177.128 - 257 I CA 66.094 - 257 I CB 36.486 - 257 I N 126.151 - 258 L HN 9.268 - 258 L C 178.992 - 258 L CA 58.299 - 258 L CB 41.028 - 258 L N 124.080 - 259 G HN 8.402 - 259 G C 176.325 - 259 G CA 46.272 - 259 G N 106.968 - 260 I HN 8.328 - 260 I C 178.101 - 260 I CA 65.570 - 260 I CB 38.160 - 260 I N 123.855 - 261 V HN 8.550 - 261 V C 177.487 - 261 V CA 67.825 - 261 V CB 31.008 - 261 V N 120.258 - 262 C HN 8.432 - 262 C C 176.258 - 262 C CA 64.567 - 262 C CB 26.762 - 262 C N 118.160 - 263 Q HN 8.013 - 263 Q C 178.836 - 263 Q CA 58.492 - 263 Q CB 27.452 - 263 Q N 117.340 - 264 L HN 8.287 - 264 L C 179.278 - 264 L CA 57.976 - 264 L CB 41.091 - 264 L N 119.074 - 265 R HN 7.922 - 265 R C 178.763 - 265 R CA 57.865 - 265 R CB 30.064 - 265 R N 116.440 - 266 L HN 7.332 - 266 L C 177.655 - 266 L CA 56.890 - 266 L CB 41.437 - 266 L N 118.302 - 267 D HN 7.113 - 267 D C 175.957 - 267 D CA 56.742 - 267 D CB 42.405 - 267 D N 120.164 - 268 R HN 8.524 - 268 R C 173.020 - 268 R CA 56.585 - 268 R CB 31.846 - 268 R N 122.028 - 269 G HN 9.008 - 269 G C 174.208 - 269 G CA 45.858 - 269 G N 113.589 - 270 G HN 7.931 - 270 G C 173.741 - 270 G CA 44.185 - 270 G N 103.641 - 271 M HN 6.495 - 271 M C 178.093 - 271 M CA 57.141 - 271 M CB 34.275 - 271 M N 115.401 - 272 I HN 8.556 - 272 I C 172.814 - 272 I CA 64.541 - 272 I CB 32.313 - 272 I N 115.525 - 273 Q HN 8.163 - 273 Q C 177.341 - 273 Q CA 58.232 - 273 Q CB 31.842 - 273 Q N 122.453 - 274 T HN 7.114 - 274 T C 173.592 - 274 T CA 57.939 - 274 T CB 72.407 - 274 T N 105.407 - 275 A HN 8.846 - 275 A C 179.515 - 275 A CA 53.641 - 275 A CB 16.932 - 275 A N 124.873 - 276 E HN 8.312 - 276 E C 179.869 - 276 E CA 59.611 - 276 E CB 28.575 - 276 E N 118.987 - 277 Q HN 7.764 - 277 Q C 177.493 - 277 Q CA 58.660 - 277 Q CB 28.219 - 277 Q N 121.789 - 278 Y HN 7.555 - 278 Y C 179.406 - 278 Y CA 61.563 - 278 Y CB 38.840 - 278 Y N 121.759 - 279 Q HN 8.722 - 279 Q C 178.092 - 279 Q CA 58.864 - 279 Q CB 27.475 - 279 Q N 120.678 - 280 F HN 8.567 - 280 F C 178.413 - 280 F CA 59.740 - 280 F CB 38.318 - 280 F N 123.831 - 281 L HN 8.235 - 281 L C 178.201 - 281 L CA 57.427 - 281 L CB 41.940 - 281 L N 121.975 - 282 H HN 7.025 - 282 H C 177.287 - 282 H CA 61.349 - 282 H CB 27.040 - 282 H N 116.019 - 283 H HN 7.897 - 283 H C 178.098 - 283 H CA 58.432 - 283 H CB 30.267 - 283 H N 119.440 - 284 T HN 8.369 - 284 T C 175.742 - 284 T CA 66.543 - 284 T CB 67.644 - 284 T N 117.588 - 285 L HN 7.661 - 285 L C 178.172 - 285 L CA 56.739 - 285 L CB 39.894 - 285 L N 120.633 - 286 A HN 8.056 - 286 A C 179.837 - 286 A CA 55.187 - 286 A CB 17.943 - 286 A N 122.569 - 287 L HN 7.457 - 287 L C 179.704 - 287 L CA 57.331 - 287 L CB 40.444 - 287 L N 121.083 - 288 Y HN 7.848 - 288 Y C 177.768 - 288 Y CA 61.048 - 288 Y CB 37.588 - 288 Y N 120.619 - 289 A HN 8.477 - 289 A C 178.874 - 289 A CA 54.375 - 289 A CB 17.811 - 289 A N 119.777 - 290 G HN 7.369 - 290 G C 174.527 - 290 G CA 44.855 - 290 G N 101.900 - 291 Q HN 7.490 - 291 Q C 176.188 - 291 Q CA 54.637 - 291 Q CB 28.264 - 291 Q N 118.100 - 292 L HN 6.821 - 292 L CA 52.685 - 292 L CB 40.518 - 292 L N 122.389 - 293 P C 176.924 - 293 P CA 62.586 - 293 P CB 31.631 - 294 E HN 8.538 - 294 E C 176.049 - 294 E CA 56.442 - 294 E CB 29.949 - 294 E N 122.846 - 295 E HN 8.359 - 295 E CA 53.738 - 295 E CB 29.542 - 295 E N 123.706 - -S2 -3 0.584210385312 N -6 0.821415778669 R -7 0.87706240233 E -8 0.891073748244 V -9 0.899874305272 T -10 0.902304234803 L -11 0.911411779179 H -12 0.890891259538 F -13 0.851935987643 L -14 0.783796521765 R -15 0.721056376987 T -16 0.71070408322 A -17 0.738621948536 G -18 0.805699320329 H -19 0.822027353768 P -20 0.843325024781 L -21 0.844584386423 T -22 0.874107177658 R -23 0.872263135286 W -24 0.87446514708 A -25 0.848026825581 L -26 0.81966105885 Q -27 0.742503399042 R -28 0.712828157329 Q -30 0.762432339746 P -31 0.802246935631 S -33 0.847491013153 K -34 0.853953994793 Q -35 0.859506091882 L -36 0.879657736276 E -37 0.897569500769 E -38 0.89724756547 E -39 0.863857085863 F -40 0.793005528867 L -41 0.736150755089 K -42 0.717747763655 I -43 0.719595579883 P -44 0.748330801375 S -45 0.761974873422 N -46 0.80594628553 F -47 0.82470922822 V -48 0.845751255256 S -49 0.851094492072 P -50 0.849214245627 E -52 0.802773611964 L -56 0.731725165795 G -57 0.782899770048 H -58 0.801909481319 A -59 0.807726578677 S -60 0.821419230179 K -61 0.836802065653 D -62 0.834909515924 R -63 0.821746637599 Y -64 0.819369578825 K -65 0.837954063026 T -66 0.854393991846 I -67 0.854732009699 L -68 0.839804578431 P 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0.754568251677 S -185 0.747476101755 V -186 0.767788052242 K -187 0.848164715295 H -188 0.88883948627 I -189 0.90256790748 L -190 0.881897764632 F -191 0.860536802561 S -192 0.867415791294 A -193 0.884049024247 W -194 0.901836555486 P -195 0.869678044983 D -196 0.821714930884 H -197 0.787540926329 Q -198 0.790433342522 T -199 0.800221235198 P -200 0.783398718371 E -201 0.769017236092 S -202 0.78851021864 A -203 0.843888308324 G -205 0.906282420843 L -206 0.90199704906 L -207 0.896286841218 R -208 0.889148034923 L -209 0.892644741153 V -210 0.890742561344 A -211 0.881998913505 E -212 0.857885506412 V -213 0.834291776152 E -222 0.540561054104 P -223 0.66383091559 G -224 0.827475841683 P -225 0.907924358595 I -226 0.917445386078 V -227 0.906589824247 V -228 0.869756983772 H -229 0.861252968786 C -230 0.853802665758 S -231 0.855901776777 A -232 0.8508243272 G -233 0.862206961564 I -236 0.925156478458 T -237 0.918860441721 G -238 0.915857516734 C -239 0.899816469491 F -240 0.895412077292 I -241 0.893246520434 A -242 0.904152732138 T -243 0.902810955609 R -244 0.897564542905 I -245 0.895525313025 G -246 0.906996345468 C -247 0.915022475581 Q -248 0.908260320458 Q -249 0.889058129836 L -250 0.863852307309 K -251 0.840025209573 A -252 0.838158673232 R -253 0.864208348371 G -254 0.903757071492 E -255 0.925668105003 V -256 0.916330624636 D -257 0.899769843988 I -258 0.884991958024 L -259 0.883946829129 G -260 0.897790318833 I -261 0.913472155477 V -262 0.922061399785 C -263 0.911244000441 Q -264 0.889193380594 L -265 0.879691939705 R -266 0.875093629618 L -267 0.876215570533 D -268 0.837569755103 R -269 0.817398727985 G -270 0.828583441916 G -271 0.87468485392 M -272 0.913478942297 I -273 0.907815764773 Q -274 0.906132459641 T -275 0.895407094106 A -276 0.904564472478 E -277 0.904172984766 Q -278 0.910026889561 Y -279 0.897383965051 Q -280 0.899191349771 F -281 0.903723447145 L -282 0.923948635763 H -283 0.921221987795 H -284 0.910693396853 T -285 0.89313002573 L -286 0.888956892556 A -287 0.882766007033 L -288 0.864507531791 Y -289 0.825133815348 A -290 0.79394112224 G -291 0.774828972326 Q -292 0.750215835667 L -293 0.673198935476 P -294 0.562520858701 E -295 0.505987499341 E - -pH -7.20 diff --git a/train_model/shifts/15703.tab b/train_model/shifts/15703.tab deleted file mode 100644 index acf3019..0000000 --- a/train_model/shifts/15703.tab +++ /dev/null @@ -1,526 +0,0 @@ -REMARK 14 S HN 8.303 41.763 17.340 -REMARK 14 S CA 57.855 41.763 17.340 -REMARK 14 S CB 64.005 41.763 17.340 -REMARK 14 S N 119.690 41.763 17.340 -REMARK 15 S HN 8.189 36.797 17.340 -REMARK 15 S CA 60.997 36.797 17.340 -REMARK 15 S CB 68.684 36.797 17.340 -REMARK 15 S N 108.825 36.797 17.340 -REMARK 16 c HN 7.517 29.887 17.340 -REMARK 16 c CA 59.745 29.887 17.340 -REMARK 16 c CB 35.002 29.887 17.340 -REMARK 16 c N 117.726 29.887 17.340 -REMARK 17 S HN 8.790 27.990 17.340 -REMARK 17 S CA 56.517 27.990 17.340 -REMARK 17 S N 126.559 27.990 17.340 -REMARK 100 G HN 8.507 28.403 17.340 -REMARK 100 G CA 44.651 28.403 17.340 -REMARK 100 G N 106.758 28.403 17.340 -REMARK 110 T HN 7.452 30.070 17.340 -REMARK 110 T CA 61.591 30.070 17.340 -REMARK 110 T CB 70.016 30.070 17.340 -REMARK 110 T N 105.620 30.070 17.340 - -DATA SEQUENCE GQYTFSMPSD SHVSScSEDW VGYQRKcYFI STVKRSWTSA QNAcSEHGAT -DATA SEQUENCE LAVIDSEKDM NFLKRYAGRE EHWVGLKKEP GHPWKWSNGK EFNNWFNVTG -DATA SEQUENCE SDKcVFLKNT EVSSMEcEKN LYWIcNKPYK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 Y HN 8.340 - 3 Y CA 57.567 - 3 Y CB 38.805 - 3 Y N 121.575 - 4 T HN 7.899 - 4 T CA 61.606 - 4 T CB 69.860 - 4 T N 117.065 - 5 F HN 8.070 - 5 F CA 57.494 - 5 F CB 39.597 - 5 F N 122.657 - 6 S HN 8.070 - 6 S CA 57.833 - 6 S CB 63.940 - 6 S N 117.864 - 7 M HN 8.271 - 7 M CA 53.314 - 7 M CB 32.485 - 7 M N 123.414 - 8 P CA 63.382 - 8 P CB 31.962 - 9 S HN 8.330 - 9 S CA 58.475 - 9 S CB 63.767 - 9 S N 115.829 - 10 D HN 8.239 - 10 D CA 54.195 - 10 D CB 41.108 - 10 D N 122.347 - 11 S HN 8.112 - 11 S CA 58.573 - 11 S CB 63.685 - 11 S N 116.059 - 12 H HN 8.407 - 12 H CA 55.665 - 12 H CB 29.154 - 12 H N 120.830 - 13 V HN 8.025 - 13 V CA 62.213 - 13 V CB 32.757 - 13 V N 121.312 - 23 Y HN 9.204 - 23 Y N 124.716 - 30 I HN 6.685 - 30 I CA 60.232 - 30 I CB 39.929 - 30 I N 117.069 - 31 S HN 8.131 - 31 S CA 58.365 - 31 S CB 62.978 - 31 S N 122.607 - 32 T HN 8.340 - 32 T CA 61.015 - 32 T CB 68.958 - 32 T N 106.322 - 33 V HN 7.026 - 33 V CA 59.127 - 33 V CB 35.297 - 33 V N 115.338 - 34 K HN 8.207 - 34 K CA 55.214 - 34 K CB 34.069 - 34 K N 119.422 - 35 R HN 9.375 - 35 R CA 55.071 - 35 R CB 37.605 - 35 R N 122.233 - 36 S HN 8.477 - 36 S CA 57.773 - 36 S CB 64.343 - 36 S N 118.110 - 37 W HN 8.216 - 37 W CA 63.389 - 37 W CB 31.782 - 37 W N 122.327 - 38 T HN 8.432 - 38 T CA 66.363 - 38 T CB 68.579 - 38 T N 109.506 - 39 S HN 7.445 - 39 S CA 61.308 - 39 S CB 62.879 - 39 S N 118.068 - 40 A HN 8.665 - 40 A CA 54.559 - 40 A CB 17.254 - 40 A N 128.405 - 41 Q HN 8.009 - 41 Q CA 58.430 - 41 Q CB 25.970 - 41 Q N 118.793 - 42 N HN 7.695 - 42 N CA 55.939 - 42 N CB 37.664 - 42 N N 118.545 - 43 A HN 7.770 - 43 A CA 55.281 - 43 A CB 17.796 - 43 A N 124.720 - 44 c HN 8.652 - 44 c CA 56.571 - 44 c CB 35.300 - 44 c N 116.590 - 45 S HN 8.678 - 45 S CA 61.879 - 45 S CB 62.655 - 45 S N 119.984 - 46 E HN 7.852 - 46 E CA 58.726 - 46 E CB 29.248 - 46 E N 123.429 - 47 H HN 7.485 - 47 H CA 55.080 - 47 H CB 30.171 - 47 H N 115.220 - 48 G HN 7.960 - 48 G CA 46.500 - 48 G N 108.692 - 49 A HN 7.878 - 49 A CA 49.484 - 49 A CB 23.145 - 49 A N 121.009 - 50 T HN 8.301 - 50 T CA 60.281 - 50 T N 111.755 - 51 L CA 57.468 - 52 A HN 8.705 - 52 A CA 54.301 - 52 A CB 19.473 - 52 A N 119.968 - 53 V HN 7.858 - 53 V CA 61.132 - 53 V N 121.387 - 54 I CA 61.209 - 54 I CB 39.089 - 55 D HN 9.193 - 55 D CA 56.004 - 55 D CB 43.288 - 55 D N 125.519 - 56 S HN 7.963 - 56 S CA 56.438 - 56 S CB 67.383 - 56 S N 113.129 - 57 E HN 8.927 - 57 E CA 59.477 - 57 E CB 29.415 - 57 E N 122.291 - 58 K HN 7.967 - 58 K CA 60.283 - 58 K CB 32.125 - 58 K N 118.682 - 59 D HN 7.885 - 59 D N 121.041 - 60 M CA 58.477 - 60 M CB 32.567 - 61 N HN 8.650 - 61 N CA 56.008 - 61 N CB 37.782 - 61 N N 117.351 - 62 F HN 7.634 - 62 F CA 60.729 - 62 F CB 39.672 - 62 F N 121.517 - 63 L HN 8.104 - 63 L CA 57.713 - 63 L CB 42.451 - 63 L N 119.283 - 64 K HN 8.273 - 64 K CA 60.669 - 64 K CB 33.320 - 64 K N 117.143 - 65 R HN 7.020 - 65 R CA 58.555 - 65 R CB 29.546 - 65 R N 116.418 - 66 Y CA 59.764 - 66 Y CB 43.629 - 67 A HN 8.308 - 67 A CA 54.362 - 67 A CB 18.344 - 67 A N 119.358 - 68 G HN 6.904 - 68 G CA 45.403 - 68 G N 101.470 - 69 R HN 8.331 - 69 R CA 55.139 - 69 R CB 30.426 - 69 R N 120.829 - 71 E CA 58.968 - 71 E CB 29.418 - 72 H HN 9.285 - 72 H CA 54.557 - 72 H CB 31.636 - 72 H N 120.107 - 73 W HN 9.974 - 73 W CA 58.201 - 73 W CB 32.980 - 73 W N 124.489 - 74 V HN 8.813 - 74 V CA 60.234 - 74 V CB 34.384 - 74 V N 110.353 - 75 G HN 9.608 - 75 G CA 50.276 - 75 G N 108.429 - 76 L HN 7.611 - 76 L CA 54.076 - 76 L CB 45.316 - 76 L N 124.033 - 77 K HN 7.996 - 77 K CA 55.104 - 77 K CB 35.855 - 77 K N 122.134 - 78 K HN 8.626 - 78 K CA 54.054 - 78 K CB 33.880 - 78 K N 125.468 - 79 E HN 7.755 - 79 E CA 52.895 - 79 E CB 29.510 - 79 E N 122.604 - 82 H HN 8.081 - 82 H N 119.289 - 83 P CA 62.077 - 83 P CB 32.719 - 84 W HN 7.668 - 84 W CA 58.064 - 84 W CB 31.508 - 84 W N 118.551 - 85 K HN 8.633 - 85 K CA 55.541 - 85 K CB 36.710 - 85 K N 121.190 - 86 W HN 8.940 - 86 W CA 56.870 - 86 W CB 32.676 - 86 W N 122.208 - 87 S HN 9.350 - 87 S CA 60.506 - 87 S CB 62.770 - 87 S N 118.545 - 88 N HN 7.383 - 88 N CA 52.090 - 88 N CB 38.076 - 88 N N 117.154 - 89 G HN 8.506 - 89 G CA 45.251 - 89 G N 108.435 - 90 K HN 7.639 - 90 K CA 56.533 - 90 K CB 33.227 - 90 K N 121.101 - 91 E HN 8.876 - 91 E CA 57.557 - 91 E CB 30.260 - 91 E N 122.804 - 92 F HN 8.387 - 92 F CA 55.094 - 92 F CB 40.640 - 92 F N 124.066 - 93 N HN 8.558 - 93 N CA 52.254 - 93 N CB 37.575 - 93 N N 127.100 - 94 N CA 55.681 - 94 N CB 36.255 - 95 W HN 6.784 - 95 W CA 58.781 - 95 W CB 27.201 - 95 W N 114.526 - 96 F HN 6.291 - 96 F CA 54.905 - 96 F CB 40.467 - 96 F N 114.138 - 97 N HN 8.447 - 97 N CA 52.599 - 97 N CB 40.204 - 97 N N 117.758 - 98 V HN 8.116 - 98 V CA 61.724 - 98 V CB 33.320 - 98 V N 123.590 - 99 T HN 8.040 - 99 T CA 61.309 - 99 T CB 70.174 - 99 T N 118.523 - 101 S HN 8.750 - 101 S CA 57.535 - 101 S CB 64.220 - 101 S N 113.366 - 102 D HN 7.948 - 102 D CA 54.278 - 102 D CB 44.213 - 102 D N 123.448 - 103 K HN 8.687 - 103 K CA 58.931 - 103 K CB 33.510 - 103 K N 114.982 - 104 c HN 7.359 - 104 c CA 59.634 - 104 c CB 48.522 - 104 c N 113.474 - 105 V HN 7.506 - 105 V CA 62.964 - 105 V CB 33.440 - 105 V N 122.712 - 106 F HN 8.642 - 106 F CA 54.428 - 106 F CB 43.940 - 106 F N 123.162 - 107 L HN 9.301 - 107 L CA 53.320 - 107 L CB 47.153 - 107 L N 116.853 - 108 K HN 8.670 - 108 K CA 55.311 - 108 K CB 35.191 - 108 K N 119.037 - 109 N HN 8.962 - 109 N CA 56.275 - 109 N CB 36.678 - 109 N N 117.839 - 111 E HN 7.376 - 111 E CA 56.517 - 111 E CB 33.314 - 111 E N 119.995 - 112 V HN 7.755 - 112 V CA 61.584 - 112 V CB 32.449 - 112 V N 121.493 - 113 S HN 7.735 - 113 S CA 54.995 - 113 S CB 64.100 - 113 S N 120.037 - 114 S HN 8.271 - 114 S CA 55.913 - 114 S CB 67.854 - 114 S N 112.288 - 115 M HN 9.594 - 115 M CA 55.083 - 115 M CB 37.119 - 115 M N 121.886 - 116 E HN 8.578 - 116 E CA 58.460 - 116 E CB 29.503 - 116 E N 123.466 - 117 c HN 8.252 - 117 c CA 58.047 - 117 c CB 46.275 - 117 c N 121.337 - 118 E HN 8.734 - 118 E CA 57.573 - 118 E CB 29.135 - 118 E N 117.192 - 119 K HN 7.891 - 119 K CA 56.661 - 119 K CB 32.032 - 119 K N 121.044 - 120 N HN 8.318 - 120 N CA 52.156 - 120 N CB 38.385 - 120 N N 118.140 - 121 L HN 8.244 - 121 L CA 53.537 - 121 L CB 44.993 - 121 L N 126.395 - 122 Y HN 6.514 - 122 Y CA 59.009 - 122 Y CB 39.569 - 122 Y N 117.556 - 123 W HN 8.763 - 123 W CA 57.640 - 123 W CB 34.225 - 123 W N 115.621 - 124 I HN 7.820 - 124 I CA 59.578 - 124 I CB 41.923 - 124 I N 117.734 - 125 c HN 9.727 - 125 c CA 52.168 - 125 c CB 41.052 - 125 c N 123.127 - 126 N HN 9.764 - 126 N CA 52.945 - 126 N CB 41.703 - 126 N N 115.796 - -S2 -3 0.431008135503 Y -4 0.452079376384 T -5 0.488116256829 F -6 0.509953847491 S -7 0.4575330562 M -8 0.475116667133 P -9 0.515301821568 S -10 0.629285639368 D -11 0.547782567509 S -12 0.491439163132 H -13 0.45917021918 V -23 0.926439588137 Y -30 0.824405892441 I -31 0.823617848706 S -32 0.845112383051 T -33 0.892404025726 V -34 0.885181671566 K -35 0.891273019743 R -36 0.889641100507 S -37 0.918978998436 W -38 0.916938969183 T -39 0.906213194454 S -40 0.892359833621 A -41 0.890613594371 Q -42 0.899631985123 N -43 0.906160175025 A -44 0.910016758646 C -45 0.895694414634 S -46 0.872623217522 E -47 0.864097812063 H -48 0.870110448087 G -49 0.888310273957 A -50 0.875405947548 T -51 0.858372834237 L -52 0.811956632582 A -53 0.815519012647 V -54 0.83221167066 I -55 0.889418227378 D -56 0.908480615634 S -57 0.913350635452 E -58 0.905602028956 K -59 0.898009036269 D -60 0.888216514262 M -61 0.880235649734 N -62 0.879372770786 F -63 0.887207247071 L -64 0.902200010907 K -65 0.907292349726 R -66 0.893650505752 Y -67 0.839070439269 A -68 0.794864508726 G -69 0.784183689819 R -71 0.847043220277 E -72 0.869147320625 H -73 0.897543976305 W -74 0.919883526785 V -75 0.929360799159 G -76 0.903170265477 L -77 0.869789802277 K -78 0.829371006138 K -79 0.790486234589 E -82 0.762536559462 H -83 0.787876731116 P -84 0.811716650521 W -85 0.840059978443 K -86 0.848440521833 W -87 0.827809397795 S -88 0.736694065568 N -89 0.659103437384 G -90 0.660782783075 K -91 0.729522063145 E -92 0.834988561519 F -93 0.871055673909 N -94 0.899891414996 N -95 0.904575318612 W -96 0.8964894504 F -97 0.81980037963 N -98 0.758837005685 V -99 0.700830756742 T -101 0.781121257953 S -102 0.876780935186 D -103 0.913802980757 K -104 0.942903437227 C -105 0.930546259625 V -106 0.925821734114 F -107 0.914600978447 L -108 0.908478972661 K -109 0.899967776203 N -111 0.865968419941 E -112 0.864964454079 V -113 0.885693313122 S -114 0.899932727211 S -115 0.911411867369 M -116 0.914261498632 E -117 0.916130913089 C -118 0.84154097684 E -119 0.795331489599 K -120 0.776054501641 N -121 0.822926647633 L -122 0.859100769791 Y -123 0.897787772147 W -124 0.924015531511 I -125 0.954422511205 C -126 0.955753408762 N - -pH -5.80 diff --git a/train_model/shifts/15706.tab b/train_model/shifts/15706.tab deleted file mode 100644 index 54e75cb..0000000 --- a/train_model/shifts/15706.tab +++ /dev/null @@ -1,1525 +0,0 @@ -REMARK 11 I HN 7.179 31.897 15.475 -REMARK 11 I C 174.183 31.897 15.475 -REMARK 11 I CA 61.665 31.897 15.475 -REMARK 11 I CB 38.171 31.897 15.475 -REMARK 11 I N 106.881 31.897 15.475 -REMARK 19 Q HN 7.287 27.020 15.475 -REMARK 19 Q C 175.457 27.020 15.475 -REMARK 19 Q CA 55.837 27.020 15.475 -REMARK 19 Q CB 30.107 27.020 15.475 -REMARK 19 Q N 119.172 27.020 15.475 -REMARK 52 P C 177.371 35.487 15.475 -REMARK 52 P CA 65.303 35.487 15.475 -REMARK 52 P CB 32.032 35.487 15.475 -REMARK 53 S HN 7.323 29.123 15.475 -REMARK 53 S C 174.438 29.123 15.475 -REMARK 53 S CA 58.310 29.123 15.475 -REMARK 53 S CB 63.505 29.123 15.475 -REMARK 53 S N 106.105 29.123 15.475 -REMARK 55 T HN 8.120 31.323 15.475 -REMARK 55 T C 173.673 31.323 15.475 -REMARK 55 T CA 63.206 31.323 15.475 -REMARK 55 T CB 69.256 31.323 15.475 -REMARK 55 T N 111.987 31.323 15.475 -REMARK 59 Q HN 6.979 32.740 15.475 -REMARK 59 Q C 173.793 32.740 15.475 -REMARK 59 Q CA 54.177 32.740 15.475 -REMARK 59 Q CB 29.545 32.740 15.475 -REMARK 59 Q N 120.226 32.740 15.475 -REMARK 61 G HN 8.524 24.777 15.475 -REMARK 61 G C 174.828 24.777 15.475 -REMARK 61 G CA 46.264 24.777 15.475 -REMARK 61 G N 111.649 24.777 15.475 -REMARK 78 S C 173.762 28.403 15.475 -REMARK 78 S CA 57.664 28.403 15.475 -REMARK 78 S CB 63.583 28.403 15.475 -REMARK 79 I HN 7.290 27.233 15.475 -REMARK 79 I C 178.185 27.233 15.475 -REMARK 79 I CA 59.007 27.233 15.475 -REMARK 79 I CB 44.400 27.233 15.475 -REMARK 79 I N 110.883 27.233 15.475 -REMARK 98 S HN 9.608 29.310 15.475 -REMARK 98 S C 174.759 29.310 15.475 -REMARK 98 S CA 62.442 29.310 15.475 -REMARK 98 S CB 63.306 29.310 15.475 -REMARK 98 S N 116.157 29.310 15.475 -REMARK 143 V HN 7.819 36.340 15.475 -REMARK 143 V C 181.795 36.340 15.475 -REMARK 143 V CA 66.031 36.340 15.475 -REMARK 143 V CB 32.162 36.340 15.475 -REMARK 143 V N 120.005 36.340 15.475 -REMARK 155 N HN 8.823 25.393 15.475 -REMARK 155 N C 177.852 25.393 15.475 -REMARK 155 N CA 51.068 25.393 15.475 -REMARK 155 N CB 38.094 25.393 15.475 -REMARK 155 N N 120.242 25.393 15.475 -REMARK 157 G HN 7.787 29.233 15.475 -REMARK 157 G C 171.759 29.233 15.475 -REMARK 157 G CA 45.142 29.233 15.475 -REMARK 157 G N 107.246 29.233 15.475 -REMARK 158 S HN 8.382 64.150 15.475 -REMARK 158 S C 174.684 64.150 15.475 -REMARK 158 S CA 57.601 64.150 15.475 -REMARK 158 S CB 65.164 64.150 15.475 -REMARK 158 S N 113.870 64.150 15.475 -REMARK 159 S HN 9.284 48.860 15.475 -REMARK 159 S C 174.684 48.860 15.475 -REMARK 159 S CA 56.817 48.860 15.475 -REMARK 159 S CB 63.740 48.860 15.475 -REMARK 159 S N 121.238 48.860 15.475 -REMARK 160 G HN 8.592 43.567 15.475 -REMARK 160 G C 174.817 43.567 15.475 -REMARK 160 G CA 46.080 43.567 15.475 -REMARK 160 G N 112.913 43.567 15.475 -REMARK 161 S C 174.311 33.487 15.475 -REMARK 161 S CA 58.086 33.487 15.475 -REMARK 161 S CB 63.505 33.487 15.475 -REMARK 164 T HN 9.505 29.523 15.475 -REMARK 164 T C 174.491 29.523 15.475 -REMARK 164 T CA 59.723 29.523 15.475 -REMARK 164 T CB 69.018 29.523 15.475 -REMARK 164 T N 118.319 29.523 15.475 -REMARK 184 N HN 8.000 47.897 15.475 -REMARK 184 N C 173.498 47.897 15.475 -REMARK 184 N CA 54.948 47.897 15.475 -REMARK 184 N CB 35.879 47.897 15.475 -REMARK 184 N N 112.631 47.897 15.475 -REMARK 188 S HN 8.763 30.023 15.475 -REMARK 188 S C 174.912 30.023 15.475 -REMARK 188 S CA 61.351 30.023 15.475 -REMARK 188 S CB 62.447 30.023 15.475 -REMARK 188 S N 119.207 30.023 15.475 -REMARK 207 S HN 8.348 25.263 15.475 -REMARK 207 S C 174.186 25.263 15.475 -REMARK 207 S CA 54.636 25.263 15.475 -REMARK 207 S CB 60.172 25.263 15.475 -REMARK 207 S N 117.844 25.263 15.475 -REMARK 240 T HN 7.803 38.277 15.475 -REMARK 240 T C 176.477 38.277 15.475 -REMARK 240 T CA 61.589 38.277 15.475 -REMARK 240 T CB 69.489 38.277 15.475 -REMARK 240 T N 106.769 38.277 15.475 -REMARK 257 L HN 7.633 26.540 15.475 -REMARK 257 L C 175.031 26.540 15.475 -REMARK 257 L CA 53.530 26.540 15.475 -REMARK 257 L CB 45.522 26.540 15.475 -REMARK 257 L N 125.800 26.540 15.475 -REMARK 273 A HN 8.375 32.750 15.475 -REMARK 273 A C 178.608 32.750 15.475 -REMARK 273 A CA 55.201 32.750 15.475 -REMARK 273 A CB 19.415 32.750 15.475 -REMARK 273 A N 120.402 32.750 15.475 -REMARK 275 Q HN 7.379 29.660 15.475 -REMARK 275 Q C 180.792 29.660 15.475 -REMARK 275 Q CA 59.677 29.660 15.475 -REMARK 275 Q CB 29.559 29.660 15.475 -REMARK 275 Q N 126.091 29.660 15.475 - -DATA SEQUENCE AQSFPYGISQ IKAPALHSQG YTGSNVKVAV IDSGIDSSHP DLNVRGGASF -DATA SEQUENCE VPSETNPYQD GSSHGTHVAG TIAALNNSIG VLGVAPSASL YAVKVLDSTG -DATA SEQUENCE SGQYSWIING IEWAISNNMD VINMSLGGPT GSTALKTVVD KAVSSGIVVA -DATA SEQUENCE AAAGNEGSSG STSTVGYPAK YPSTIAVGAV NSSNQRASFS SAGSELDVMA -DATA SEQUENCE PGVSIQSTLP GGTYGAYNGT SMATPHVAGA AALILSKHPT WTNAQVRDRL -DATA SEQUENCE ESTATYLGNS FYYGKGLINV QAAAQ - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 Q C 174.860 - 2 Q CA 54.959 - 2 Q CB 32.467 - 3 S HN 8.583 - 3 S C 172.336 - 3 S CA 57.199 - 3 S CB 64.749 - 3 S N 123.016 - 5 P C 179.373 - 5 P CA 63.230 - 5 P CB 32.626 - 6 Y HN 8.691 - 6 Y C 178.100 - 6 Y CA 61.249 - 6 Y CB 37.501 - 6 Y N 124.843 - 7 G HN 9.407 - 7 G C 175.523 - 7 G CA 46.688 - 7 G N 113.088 - 8 I HN 7.456 - 8 I C 178.422 - 8 I CA 63.891 - 8 I CB 36.850 - 8 I N 116.876 - 9 S HN 7.255 - 9 S C 178.924 - 9 S CA 61.161 - 9 S CB 62.728 - 9 S N 114.161 - 10 Q HN 8.586 - 10 Q C 178.913 - 10 Q CA 59.703 - 10 Q CB 29.559 - 10 Q N 126.496 - 12 K HN 7.870 - 12 K C 174.929 - 12 K CA 57.788 - 12 K CB 29.001 - 12 K N 113.423 - 13 A HN 7.488 - 13 A C 176.201 - 13 A CA 55.828 - 13 A CB 17.782 - 13 A N 118.041 - 14 P C 177.361 - 14 P CA 65.942 - 14 P CB 30.478 - 15 A HN 7.345 - 15 A C 180.524 - 15 A CA 54.706 - 15 A CB 17.966 - 15 A N 118.689 - 16 L HN 7.342 - 16 L C 179.846 - 16 L CA 56.227 - 16 L CB 39.648 - 16 L N 120.063 - 17 H HN 7.750 - 17 H C 181.321 - 17 H CA 57.709 - 17 H CB 31.250 - 17 H N 120.827 - 18 S HN 8.555 - 18 S C 175.675 - 18 S CA 61.374 - 18 S CB 62.958 - 18 S N 114.639 - 20 G HN 7.705 - 20 G C 173.810 - 20 G CA 44.455 - 20 G N 104.788 - 21 Y HN 7.838 - 21 Y C 174.556 - 21 Y CA 57.514 - 21 Y CB 38.094 - 21 Y N 122.021 - 22 T HN 9.052 - 22 T C 175.804 - 22 T CA 60.369 - 22 T CB 70.033 - 22 T N 108.574 - 23 G HN 8.168 - 23 G C 172.200 - 23 G CA 44.958 - 23 G N 110.202 - 24 S HN 7.913 - 24 S C 174.726 - 24 S CA 60.338 - 24 S CB 62.806 - 24 S N 114.619 - 25 N HN 9.023 - 25 N C 174.245 - 25 N CA 54.888 - 25 N CB 37.627 - 25 N N 116.891 - 26 V HN 7.777 - 26 V C 175.440 - 26 V CA 62.931 - 26 V CB 32.307 - 26 V N 121.484 - 27 K HN 10.092 - 27 K C 176.281 - 27 K CA 56.887 - 27 K CB 33.742 - 27 K N 129.298 - 28 V HN 9.577 - 28 V C 174.239 - 28 V CA 60.454 - 28 V CB 33.884 - 28 V N 126.496 - 29 A HN 9.026 - 29 A C 175.845 - 29 A CA 50.362 - 29 A CB 19.987 - 29 A N 128.124 - 30 V HN 8.982 - 30 V C 175.302 - 30 V CA 62.665 - 30 V CB 31.100 - 30 V N 126.384 - 31 I HN 8.214 - 31 I C 174.794 - 31 I CA 62.148 - 31 I CB 35.343 - 31 I N 130.176 - 32 D HN 8.889 - 32 D C 176.795 - 32 D CA 55.295 - 32 D CB 46.094 - 32 D N 131.687 - 33 S C 173.586 - 33 S CA 59.919 - 33 S CB 64.350 - 34 G HN 7.483 - 34 G C 171.946 - 34 G CA 43.892 - 34 G N 109.889 - 35 I HN 7.235 - 35 I C 175.098 - 35 I CA 60.633 - 35 I N 110.778 - 36 D HN 8.284 - 36 D C 176.368 - 36 D CA 53.660 - 36 D CB 40.210 - 36 D N 123.205 - 37 S HN 7.690 - 37 S C 175.048 - 37 S CA 59.109 - 37 S CB 63.009 - 37 S N 123.185 - 38 S HN 8.511 - 38 S C 174.252 - 38 S CA 58.832 - 38 S CB 64.120 - 38 S N 119.105 - 39 H HN 7.483 - 39 H C 176.023 - 39 H CA 56.846 - 39 H CB 32.223 - 39 H N 127.988 - 40 P C 177.043 - 40 P CA 64.138 - 40 P CB 31.954 - 41 D HN 11.163 - 41 D C 175.606 - 41 D CA 51.890 - 41 D CB 43.611 - 41 D N 123.821 - 42 L HN 7.662 - 42 L C 176.150 - 42 L CA 53.469 - 42 L CB 47.885 - 42 L N 116.006 - 43 N HN 9.331 - 43 N C 174.373 - 43 N CA 51.383 - 43 N CB 39.881 - 43 N N 119.915 - 44 V HN 8.807 - 44 V C 176.269 - 44 V CA 62.690 - 44 V CB 32.110 - 44 V N 125.115 - 45 R HN 8.758 - 45 R C 176.274 - 45 R CA 55.519 - 45 R CB 30.109 - 45 R N 125.302 - 46 G HN 7.170 - 46 G C 172.319 - 46 G CA 45.770 - 46 G N 105.109 - 47 G HN 8.696 - 47 G C 170.962 - 47 G CA 45.939 - 47 G N 106.904 - 48 A HN 8.116 - 48 A C 175.150 - 48 A CA 51.692 - 48 A CB 21.616 - 48 A N 118.322 - 49 S HN 8.428 - 49 S C 174.001 - 49 S CA 54.391 - 49 S CB 64.593 - 49 S N 112.640 - 50 F HN 8.915 - 50 F C 173.200 - 50 F CA 57.729 - 50 F CB 40.175 - 50 F N 126.003 - 51 V HN 7.228 - 51 V C 175.834 - 51 V CA 58.809 - 51 V CB 31.525 - 51 V N 122.402 - 54 E HN 7.273 - 54 E C 175.506 - 54 E CA 54.848 - 54 E CB 30.478 - 54 E N 122.963 - 56 N HN 8.002 - 56 N CA 49.297 - 56 N CB 39.546 - 56 N N 121.363 - 57 P C 173.505 - 57 P CA 63.754 - 57 P CB 31.255 - 58 Y HN 7.343 - 58 Y C 175.404 - 58 Y CA 54.212 - 58 Y CB 36.617 - 58 Y N 116.635 - 60 D HN 8.873 - 60 D C 176.945 - 60 D CA 51.068 - 60 D CB 40.658 - 60 D N 126.090 - 62 S HN 8.037 - 62 S C 176.099 - 62 S CA 58.592 - 62 S CB 64.049 - 62 S N 114.634 - 63 S HN 8.298 - 63 S C 173.008 - 63 S CA 62.247 - 63 S N 116.954 - 64 H HN 8.250 - 64 H C 175.571 - 64 H CA 61.375 - 64 H CB 30.944 - 64 H N 123.054 - 65 G HN 9.294 - 65 G C 176.421 - 65 G CA 47.949 - 65 G N 110.319 - 66 T HN 8.505 - 66 T C 175.489 - 66 T CA 68.043 - 66 T CB 68.439 - 66 T N 117.656 - 67 H HN 7.623 - 67 H C 179.592 - 67 H CA 60.883 - 67 H CB 31.839 - 67 H N 127.642 - 68 V HN 7.908 - 68 V C 178.693 - 68 V CA 65.434 - 68 V CB 32.498 - 68 V N 122.044 - 69 A HN 8.455 - 69 A C 179.866 - 69 A CA 55.201 - 69 A CB 19.676 - 69 A N 118.352 - 70 G HN 7.653 - 70 G C 178.540 - 70 G CA 46.772 - 70 G N 104.367 - 71 T HN 7.452 - 71 T C 175.235 - 71 T CA 66.585 - 71 T CB 67.679 - 71 T N 123.361 - 72 I HN 7.151 - 72 I C 177.795 - 72 I CA 66.512 - 72 I CB 37.415 - 72 I N 117.543 - 73 A HN 8.395 - 73 A C 175.122 - 73 A CA 52.587 - 73 A CB 21.153 - 73 A N 115.924 - 74 A HN 8.019 - 74 A C 179.185 - 74 A CA 53.859 - 74 A CB 18.628 - 74 A N 120.653 - 75 L HN 8.009 - 75 L C 178.391 - 75 L CA 55.025 - 75 L CB 43.300 - 75 L N 119.672 - 76 N HN 8.939 - 76 N C 172.941 - 76 N CA 52.505 - 76 N CB 37.108 - 76 N N 121.305 - 77 N HN 9.176 - 77 N CA 52.858 - 77 N CB 36.243 - 77 N N 130.944 - 80 G HN 9.065 - 80 G C 174.811 - 80 G CA 48.425 - 80 G N 114.253 - 81 V HN 8.245 - 81 V C 173.505 - 81 V CA 58.652 - 81 V CB 33.975 - 81 V N 117.747 - 82 L HN 6.377 - 82 L C 175.726 - 82 L CA 54.671 - 82 L CB 45.243 - 82 L N 121.641 - 83 G HN 9.048 - 83 G C 171.514 - 83 G CA 44.597 - 83 G N 115.969 - 84 V HN 8.182 - 84 V C 176.305 - 84 V CA 67.074 - 84 V CB 34.360 - 84 V N 116.521 - 85 A HN 9.300 - 85 A CA 48.825 - 85 A CB 19.760 - 85 A N 120.827 - 86 P C 178.175 - 86 P CA 64.917 - 86 P CB 32.421 - 87 S HN 8.181 - 87 S C 173.828 - 87 S CA 57.003 - 87 S CB 63.039 - 87 S N 113.418 - 88 A HN 8.029 - 88 A C 177.845 - 88 A CA 52.729 - 88 A CB 18.314 - 88 A N 124.249 - 89 S HN 8.954 - 89 S C 172.210 - 89 S CA 57.815 - 89 S CB 64.360 - 89 S N 118.516 - 90 L HN 8.335 - 90 L C 175.997 - 90 L CA 54.313 - 90 L CB 45.915 - 90 L N 126.631 - 91 Y HN 8.762 - 91 Y C 174.912 - 91 Y CA 56.755 - 91 Y CB 40.503 - 91 Y N 119.444 - 92 A HN 8.885 - 92 A C 173.444 - 92 A CA 51.139 - 92 A CB 20.453 - 92 A N 127.351 - 93 V HN 7.757 - 93 V C 175.063 - 93 V CA 60.641 - 93 V CB 31.022 - 93 V N 125.564 - 94 K HN 8.725 - 94 K C 175.235 - 94 K CA 56.226 - 94 K CB 34.198 - 94 K N 129.463 - 95 V HN 9.242 - 95 V C 171.420 - 95 V CA 60.227 - 95 V CB 33.037 - 95 V N 119.452 - 96 L HN 6.886 - 96 L C 176.195 - 96 L CA 51.740 - 96 L CB 44.777 - 96 L N 116.678 - 97 D HN 8.982 - 97 D C 179.117 - 97 D CA 52.305 - 97 D CB 42.368 - 97 D N 120.039 - 99 T HN 8.692 - 99 T C 176.370 - 99 T CA 61.736 - 99 T CB 70.344 - 99 T N 111.823 - 100 G HN 8.788 - 100 G C 173.776 - 100 G CA 45.593 - 100 G N 111.528 - 101 S HN 7.670 - 101 S C 172.861 - 101 S CA 57.144 - 101 S CB 64.904 - 101 S N 115.649 - 102 G HN 8.203 - 102 G C 172.455 - 102 G CA 45.770 - 102 G N 109.564 - 104 Y C 178.416 - 104 Y CA 60.502 - 104 Y CB 36.072 - 105 S HN 8.568 - 105 S C 176.425 - 105 S CA 61.695 - 105 S CB 62.107 - 105 S N 113.392 - 106 W HN 7.045 - 106 W C 178.751 - 106 W CA 57.737 - 106 W CB 29.079 - 106 W N 122.760 - 107 I HN 7.493 - 107 I C 178.044 - 107 I CA 65.819 - 107 I CB 38.910 - 107 I N 118.046 - 108 I HN 8.699 - 108 I C 177.727 - 108 I CA 66.151 - 108 I CB 38.404 - 108 I N 119.812 - 109 N HN 7.727 - 109 N C 178.303 - 109 N CA 55.590 - 109 N CB 37.861 - 109 N N 117.809 - 110 G HN 7.956 - 110 G C 174.794 - 110 G CA 47.713 - 110 G N 109.294 - 111 I HN 8.352 - 111 I C 178.528 - 111 I CA 66.045 - 111 I CB 36.872 - 111 I N 123.539 - 112 E HN 8.501 - 112 E C 180.032 - 112 E CA 59.738 - 112 E CB 28.691 - 112 E N 119.054 - 113 W HN 7.989 - 113 W C 179.354 - 113 W CA 62.350 - 113 W CB 29.402 - 113 W N 120.971 - 114 A HN 8.181 - 114 A C 178.235 - 114 A CA 55.095 - 114 A CB 18.235 - 114 A N 122.789 - 115 I HN 8.059 - 115 I C 180.638 - 115 I CA 65.092 - 115 I CB 38.793 - 115 I N 117.780 - 116 S HN 8.448 - 116 S C 174.908 - 116 S CA 61.369 - 116 S CB 62.961 - 116 S N 116.551 - 117 N HN 7.313 - 117 N C 172.641 - 117 N CA 53.511 - 117 N CB 37.705 - 117 N N 115.213 - 118 N HN 7.637 - 118 N C 174.912 - 118 N CA 54.246 - 118 N CB 36.651 - 118 N N 114.120 - 119 M HN 7.392 - 119 M C 175.251 - 119 M CA 54.283 - 119 M CB 34.286 - 119 M N 113.581 - 120 D HN 8.699 - 120 D C 177.615 - 120 D CA 56.729 - 120 D CB 44.201 - 120 D N 117.613 - 121 V HN 8.159 - 121 V C 174.102 - 121 V CA 60.199 - 121 V CB 37.344 - 121 V N 119.527 - 122 I HN 9.524 - 122 I C 173.073 - 122 I CA 60.252 - 122 I CB 42.135 - 122 I N 125.988 - 123 N HN 8.888 - 123 N C 174.438 - 123 N CA 53.406 - 123 N CB 43.871 - 123 N N 126.964 - 124 M HN 9.127 - 124 M C 175.148 - 124 M CA 55.194 - 124 M CB 34.198 - 124 M N 126.572 - 125 S C 172.636 - 125 S CA 58.007 - 125 S CB 60.113 - 126 L HN 7.632 - 126 L C 174.692 - 126 L CA 53.294 - 126 L CB 43.844 - 126 L N 114.199 - 127 G HN 8.537 - 127 G C 172.641 - 127 G CA 45.982 - 127 G N 107.718 - 128 G HN 8.612 - 128 G C 172.970 - 128 G CA 44.825 - 128 G N 108.332 - 129 P C 177.290 - 129 P CA 64.270 - 129 P CB 32.576 - 130 T HN 7.506 - 130 T C 173.319 - 130 T CA 60.651 - 130 T CB 70.966 - 130 T N 111.579 - 131 G HN 7.907 - 131 G C 172.901 - 131 G CA 43.158 - 131 G N 112.253 - 132 S HN 7.241 - 132 S C 172.884 - 132 S CA 56.971 - 132 S CB 65.386 - 132 S N 112.681 - 134 A C 179.880 - 134 A CA 55.072 - 134 A CB 18.475 - 135 L HN 7.744 - 135 L C 177.133 - 135 L CA 57.039 - 135 L CB 41.953 - 135 L N 120.947 - 136 K HN 8.043 - 136 K C 177.913 - 136 K CA 60.416 - 136 K CB 31.877 - 136 K N 119.648 - 137 T HN 8.232 - 137 T C 177.320 - 137 T CA 66.681 - 137 T CB 68.945 - 137 T N 111.969 - 138 V HN 7.419 - 138 V C 176.676 - 138 V CA 65.056 - 138 V CB 31.410 - 138 V N 120.542 - 139 V HN 7.987 - 139 V C 177.489 - 139 V CA 67.387 - 139 V CB 31.255 - 139 V N 124.282 - 140 D HN 8.597 - 140 D C 179.934 - 140 D CA 57.285 - 140 D CB 38.838 - 140 D N 119.914 - 141 K HN 8.100 - 141 K C 179.456 - 141 K CA 59.087 - 141 K CB 32.390 - 141 K N 122.369 - 142 A HN 8.327 - 142 A C 179.415 - 142 A CA 55.660 - 142 A CB 16.568 - 142 A N 125.099 - 144 S HN 9.108 - 144 S C 176.606 - 144 S CA 61.669 - 144 S CB 62.806 - 144 S N 120.095 - 145 S HN 7.920 - 145 S C 174.170 - 145 S CA 59.501 - 145 S CB 63.235 - 145 S N 116.060 - 146 G HN 7.882 - 146 G C 174.908 - 146 G CA 44.710 - 146 G N 106.987 - 147 I HN 7.831 - 147 I C 176.557 - 147 I CA 62.193 - 147 I CB 38.560 - 147 I N 123.504 - 148 V HN 7.668 - 148 V C 174.874 - 148 V CA 62.670 - 148 V CB 32.965 - 148 V N 126.429 - 149 V HN 8.837 - 149 V C 173.946 - 149 V CA 61.878 - 149 V CB 32.887 - 149 V N 128.472 - 150 A HN 8.460 - 150 A C 174.060 - 150 A CA 50.243 - 150 A CB 20.220 - 150 A N 131.907 - 151 A HN 9.535 - 151 A C 174.929 - 151 A CA 49.620 - 151 A CB 22.240 - 151 A N 126.332 - 152 A HN 7.613 - 152 A C 178.710 - 152 A CA 52.411 - 152 A CB 19.493 - 152 A N 124.977 - 153 A HN 9.119 - 153 A C 176.641 - 153 A CA 54.707 - 153 A CB 19.328 - 153 A N 122.470 - 154 G HN 7.313 - 154 G C 172.827 - 154 G CA 43.297 - 154 G N 101.368 - 156 E HN 7.502 - 156 E C 177.371 - 156 E CA 55.536 - 156 E CB 30.478 - 156 E N 115.975 - 162 T HN 7.920 - 162 T C 173.997 - 162 T CA 61.714 - 162 T CB 70.153 - 162 T N 117.133 - 163 S HN 8.783 - 163 S C 177.612 - 163 S CA 57.589 - 163 S CB 62.806 - 163 S N 118.569 - 165 V HN 7.972 - 165 V C 176.337 - 165 V CA 63.322 - 165 V CB 31.333 - 165 V N 127.931 - 166 G HN 7.996 - 166 G C 172.386 - 166 G CA 44.145 - 166 G N 115.296 - 167 Y HN 8.926 - 167 Y C 175.313 - 167 Y CA 56.311 - 167 Y CB 38.668 - 167 Y N 114.571 - 168 P C 176.555 - 168 P CA 62.941 - 168 P CB 35.536 - 169 A HN 7.971 - 169 A C 176.811 - 169 A CA 54.530 - 169 A CB 17.859 - 169 A N 127.955 - 170 K HN 8.286 - 170 K C 180.321 - 170 K CA 59.864 - 170 K CB 34.752 - 170 K N 113.846 - 171 Y HN 7.690 - 171 Y C 175.817 - 171 Y CA 54.234 - 171 Y CB 34.985 - 171 Y N 119.841 - 172 P C 178.605 - 172 P CA 63.874 - 172 P CB 31.799 - 173 S HN 8.739 - 173 S C 176.309 - 173 S CA 60.164 - 173 S CB 61.407 - 173 S N 116.448 - 174 T HN 8.220 - 174 T C 175.577 - 174 T CA 62.088 - 174 T CB 71.199 - 174 T N 112.998 - 175 I HN 8.454 - 175 I C 174.016 - 175 I CA 60.990 - 175 I CB 39.231 - 175 I N 122.939 - 176 A HN 10.692 - 176 A C 179.219 - 176 A CA 51.422 - 176 A CB 20.142 - 176 A N 133.496 - 177 V HN 8.581 - 177 V C 176.676 - 177 V CA 61.957 - 177 V CB 32.626 - 177 V N 124.123 - 178 G HN 9.006 - 178 G C 172.047 - 178 G CA 43.956 - 178 G N 116.384 - 179 A HN 7.822 - 179 A C 176.701 - 179 A CA 49.797 - 179 A CB 24.782 - 179 A N 117.293 - 180 V HN 7.850 - 180 V C 175.845 - 180 V CA 58.106 - 180 V CB 35.975 - 180 V N 111.692 - 181 N HN 8.292 - 181 N C 178.103 - 181 N CA 50.645 - 181 N CB 39.337 - 181 N N 118.197 - 182 S HN 8.468 - 182 S C 175.285 - 182 S CA 60.582 - 182 S CB 62.806 - 182 S N 113.634 - 185 Q HN 7.728 - 185 Q C 176.640 - 185 Q CA 54.036 - 185 Q CB 29.312 - 185 Q N 115.808 - 186 R HN 8.255 - 186 R C 176.014 - 186 R CA 56.450 - 186 R CB 29.390 - 186 R N 123.054 - 187 A HN 8.054 - 187 A C 179.420 - 187 A CA 50.910 - 187 A CB 18.807 - 187 A N 131.093 - 189 F HN 6.080 - 189 F C 176.930 - 189 F CA 55.598 - 189 F CB 38.837 - 189 F N 110.744 - 190 S HN 7.331 - 190 S C 175.541 - 190 S CA 60.005 - 190 S CB 63.756 - 190 S N 119.143 - 191 S HN 8.775 - 191 S C 171.268 - 191 S CA 62.193 - 191 S CB 64.826 - 191 S N 128.361 - 192 A HN 7.327 - 192 A C 174.065 - 192 A CA 49.938 - 192 A CB 23.328 - 192 A N 123.292 - 193 G HN 7.839 - 193 G C 173.296 - 193 G CA 44.322 - 193 G N 108.373 - 194 S HN 8.427 - 194 S C 175.492 - 194 S CA 60.818 - 194 S CB 62.651 - 194 S N 114.987 - 195 E HN 9.048 - 195 E C 179.337 - 195 E CA 57.921 - 195 E CB 29.001 - 195 E N 117.617 - 196 L HN 7.488 - 196 L C 175.133 - 196 L CA 56.531 - 196 L CB 44.185 - 196 L N 122.228 - 197 D HN 8.193 - 197 D C 175.732 - 197 D CA 57.003 - 197 D CB 43.533 - 197 D N 121.300 - 198 V HN 8.004 - 198 V C 172.781 - 198 V CA 58.839 - 198 V CB 37.839 - 198 V N 109.301 - 199 M HN 8.554 - 199 M C 175.446 - 199 M CA 51.457 - 199 M CB 36.893 - 199 M N 114.001 - 200 A HN 8.433 - 200 A C 172.961 - 200 A CA 50.372 - 200 A CB 21.087 - 200 A N 118.687 - 201 P C 175.991 - 201 P CA 63.516 - 201 P CB 31.566 - 202 G HN 8.890 - 202 G C 172.132 - 202 G CA 45.739 - 202 G N 105.246 - 203 V HN 7.152 - 203 V C 175.303 - 203 V CA 61.336 - 203 V CB 34.597 - 203 V N 118.713 - 204 S HN 9.985 - 204 S C 173.630 - 204 S CA 58.808 - 204 S CB 61.336 - 204 S N 125.512 - 205 I HN 8.630 - 205 I C 175.697 - 205 I CA 57.711 - 205 I CB 35.596 - 205 I N 120.742 - 206 Q HN 8.944 - 206 Q C 174.743 - 206 Q CA 55.731 - 206 Q CB 28.716 - 206 Q N 132.473 - 208 T HN 8.936 - 208 T C 173.471 - 208 T CA 60.111 - 208 T CB 69.489 - 208 T N 111.021 - 209 L HN 7.925 - 209 L CA 51.411 - 209 L CB 43.792 - 209 L N 119.682 - 210 P C 176.983 - 210 P CA 63.571 - 210 P CB 32.188 - 211 G HN 8.781 - 211 G C 176.867 - 211 G CA 45.311 - 211 G N 109.904 - 212 G HN 7.583 - 212 G C 173.641 - 212 G CA 45.629 - 212 G N 105.786 - 213 T HN 6.721 - 213 T C 173.436 - 213 T CA 58.667 - 213 T CB 70.888 - 213 T N 110.049 - 214 Y HN 8.488 - 214 Y C 175.353 - 214 Y CA 56.614 - 214 Y CB 42.912 - 214 Y N 118.067 - 215 G HN 8.784 - 215 G C 171.837 - 215 G CA 46.017 - 215 G N 108.023 - 216 A HN 8.500 - 216 A C 176.744 - 216 A CA 50.404 - 216 A CB 20.594 - 216 A N 123.298 - 217 Y HN 7.764 - 217 Y C 175.116 - 217 Y CA 53.882 - 217 Y CB 43.949 - 217 Y N 120.498 - 218 N HN 8.591 - 218 N C 175.199 - 218 N CA 50.668 - 218 N CB 41.746 - 218 N N 115.924 - 219 G HN 9.126 - 219 G C 177.049 - 219 G CA 46.882 - 219 G N 107.641 - 220 T HN 10.319 - 220 T C 179.896 - 220 T CA 66.969 - 220 T CB 70.111 - 220 T N 116.248 - 221 S HN 10.901 - 221 S C 171.328 - 221 S CA 60.980 - 221 S CB 63.816 - 221 S N 122.888 - 222 M HN 7.588 - 222 M C 176.455 - 222 M CA 57.749 - 222 M CB 33.019 - 222 M N 124.012 - 223 A HN 6.969 - 223 A C 180.106 - 223 A CA 54.384 - 223 A CB 20.764 - 223 A N 123.456 - 224 T HN 7.646 - 224 T CA 70.113 - 224 T CB 66.833 - 224 T N 115.523 - 225 P C 179.897 - 225 P CA 64.758 - 225 P CB 32.688 - 226 H HN 7.833 - 226 H C 177.676 - 226 H CA 62.337 - 226 H CB 28.000 - 226 H N 117.123 - 227 V HN 7.542 - 227 V C 177.540 - 227 V CA 65.625 - 227 V CB 30.936 - 227 V N 119.260 - 228 A HN 8.108 - 228 A C 179.872 - 228 A CA 55.587 - 228 A CB 19.091 - 228 A N 122.369 - 229 G HN 8.737 - 229 G C 175.251 - 229 G CA 46.966 - 229 G N 102.227 - 230 A HN 8.093 - 230 A C 179.168 - 230 A CA 55.468 - 230 A CB 19.572 - 230 A N 125.428 - 231 A HN 8.386 - 231 A C 178.267 - 231 A CA 55.193 - 231 A CB 18.225 - 231 A N 118.680 - 232 A HN 7.619 - 232 A C 179.490 - 232 A CA 54.957 - 232 A CB 16.840 - 232 A N 118.031 - 233 L HN 8.271 - 233 L C 180.666 - 233 L CA 57.870 - 233 L CB 42.474 - 233 L N 117.699 - 234 I HN 8.229 - 234 I C 177.795 - 234 I CA 66.597 - 234 I CB 37.884 - 234 I N 119.232 - 235 L HN 8.188 - 235 L C 177.879 - 235 L CA 56.846 - 235 L CB 42.455 - 235 L N 119.290 - 236 S HN 7.768 - 236 S C 174.941 - 236 S CA 60.392 - 236 S CB 63.952 - 236 S N 112.921 - 237 K HN 7.015 - 237 K C 175.043 - 237 K CA 57.737 - 237 K CB 33.962 - 237 K N 123.441 - 238 H HN 7.923 - 238 H C 174.016 - 238 H CA 51.806 - 238 H CB 26.976 - 238 H N 116.717 - 239 P C 179.158 - 239 P CA 64.785 - 239 P CB 32.110 - 241 W HN 8.044 - 241 W C 176.862 - 241 W CA 56.438 - 241 W CB 29.480 - 241 W N 125.681 - 242 T HN 8.710 - 242 T C 175.783 - 242 T CA 59.948 - 242 T CB 72.160 - 242 T N 111.228 - 243 N HN 9.259 - 243 N C 177.489 - 243 N CA 56.155 - 243 N CB 35.589 - 243 N N 118.663 - 244 A HN 7.428 - 244 A C 179.761 - 244 A CA 54.801 - 244 A CB 18.277 - 244 A N 125.346 - 245 Q HN 7.587 - 245 Q C 178.778 - 245 Q CA 58.910 - 245 Q CB 29.087 - 245 Q N 119.928 - 246 V HN 8.429 - 246 V C 177.540 - 246 V CA 67.492 - 246 V CB 31.854 - 246 V N 118.691 - 247 R HN 8.337 - 247 R C 177.337 - 247 R CA 60.725 - 247 R CB 29.001 - 247 R N 117.627 - 248 D HN 8.355 - 248 D C 180.337 - 248 D CA 57.391 - 248 D CB 41.262 - 248 D N 118.487 - 249 R HN 8.165 - 249 R C 179.931 - 249 R CA 57.408 - 249 R CB 29.402 - 249 R N 118.438 - 250 L HN 8.270 - 250 L C 179.151 - 250 L CA 57.533 - 250 L CB 42.612 - 250 L N 121.204 - 251 E HN 8.385 - 251 E C 179.042 - 251 E CA 60.440 - 251 E CB 30.245 - 251 E N 115.560 - 252 S HN 8.774 - 252 S C 176.031 - 252 S CA 61.418 - 252 S CB 63.430 - 252 S N 112.986 - 253 T HN 7.091 - 253 T C 173.251 - 253 T CA 60.994 - 253 T CB 69.489 - 253 T N 107.434 - 254 A HN 6.648 - 254 A C 177.862 - 254 A CA 52.476 - 254 A CB 17.921 - 254 A N 125.186 - 255 T HN 9.509 - 255 T C 173.821 - 255 T CA 62.193 - 255 T CB 70.033 - 255 T N 121.325 - 256 Y HN 8.801 - 256 Y C 175.828 - 256 Y CA 60.092 - 256 Y CB 38.482 - 256 Y N 130.784 - 258 G HN 5.216 - 258 G C 171.200 - 258 G CA 44.061 - 258 G N 103.447 - 260 S HN 9.125 - 260 S C 176.862 - 260 S CA 60.856 - 260 S CB 63.058 - 260 S N 125.070 - 261 F HN 8.567 - 261 F C 173.048 - 261 F CA 61.277 - 261 F CB 39.624 - 261 F N 126.586 - 262 Y HN 7.150 - 262 Y C 176.608 - 262 Y CA 58.612 - 262 Y CB 41.435 - 262 Y N 108.741 - 263 Y HN 7.756 - 263 Y C 175.663 - 263 Y CA 58.451 - 263 Y CB 42.368 - 263 Y N 114.067 - 264 G HN 8.434 - 264 G C 175.608 - 264 G CA 46.082 - 264 G N 109.197 - 265 K HN 8.976 - 265 K C 175.995 - 265 K CA 57.082 - 265 K CB 32.311 - 265 K N 124.611 - 266 G HN 7.952 - 266 G C 173.519 - 266 G CA 43.375 - 266 G N 103.793 - 267 L HN 8.215 - 267 L C 177.116 - 267 L CA 53.788 - 267 L CB 45.208 - 267 L N 121.547 - 268 I HN 7.238 - 268 I C 174.239 - 268 I CA 63.149 - 268 I CB 39.337 - 268 I N 117.621 - 269 N HN 9.571 - 269 N C 175.935 - 269 N CA 51.210 - 269 N CB 39.231 - 269 N N 120.497 - 270 V HN 8.832 - 270 V C 175.641 - 270 V CA 65.162 - 270 V CB 32.498 - 270 V N 120.286 - 271 Q HN 7.262 - 271 Q C 178.286 - 271 Q CA 59.369 - 271 Q CB 27.986 - 271 Q N 120.503 - 272 A HN 7.377 - 272 A C 181.101 - 272 A CA 53.788 - 272 A CB 18.821 - 272 A N 121.156 - 274 A HN 7.849 - 274 A C 177.676 - 274 A CA 51.634 - 274 A CB 20.609 - 274 A N 114.175 - -S2 -2 0.814475191077 Q -3 0.817520752945 S -5 0.851344695129 P -6 0.87214014768 Y -7 0.886938155065 G -8 0.902344956699 I -9 0.914042619636 S -10 0.912019884101 Q -12 0.906707716628 K -13 0.910292545622 A -14 0.903454902075 P -15 0.908958896029 A -16 0.908588159855 L -17 0.910439613712 H -18 0.86028437601 S -20 0.771551360508 G -21 0.768190619273 Y -22 0.769606399471 T -23 0.772246611465 G -24 0.765392989138 S -25 0.764674268015 N -26 0.77723343047 V -27 0.812125695822 K -28 0.847182403379 V -29 0.850255898071 A -30 0.8539699273 V -31 0.858744881661 I -32 0.880009168907 D -33 0.870709066041 S -34 0.858443818928 G -35 0.825859365384 I -36 0.756545155536 D -37 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0.84888939411 A -93 0.854066701741 V -94 0.871391644415 K -95 0.899503806145 V -96 0.912051919753 L -97 0.887525665723 D -99 0.76107515736 T -100 0.739489184843 G -101 0.776829789595 S -102 0.814964590785 G -104 0.87878868533 Y -105 0.892861920642 S -106 0.895672281715 W -107 0.905355293783 I -108 0.907126062779 I -109 0.906671263386 N -110 0.905095577943 G -111 0.916745887863 I -112 0.922097226773 E -113 0.921537985326 W -114 0.901996754638 A -115 0.893191619004 I -116 0.868862424267 S -117 0.861716520977 N -118 0.864226545566 N -119 0.890077060544 M -120 0.914735407047 D -121 0.913977707481 V -122 0.89595121437 I -123 0.869994551254 N -124 0.869312151902 M -125 0.875262246701 S -126 0.877821743079 L -127 0.814841252281 G -128 0.784546445316 G -129 0.773297662104 P -130 0.823241894615 T -131 0.855079674541 G -132 0.878930019062 S -134 0.867037565098 A -135 0.866396054652 L -136 0.87985192934 K -137 0.893301016723 T -138 0.901761331395 V -139 0.909784432852 V -140 0.915095441692 D -141 0.90995642574 K -142 0.901904799691 A -144 0.859479652746 S -145 0.793361732161 S -146 0.746176474709 G -147 0.726326404405 I -148 0.768298458614 V -149 0.828582281818 V -150 0.876248046011 A -151 0.88467793571 A -152 0.858094292891 A -153 0.847920867698 A -154 0.837981565928 G -156 0.8127992602 E -162 0.726140350043 T -163 0.772036842046 S -165 0.738896123865 V -166 0.733889556993 G -167 0.755029859547 Y -168 0.804472559586 P -169 0.850108993717 A -170 0.890089922131 K -171 0.883355715395 Y -172 0.832768221059 P -173 0.791690159849 S -174 0.773092934223 T -175 0.788308044292 I -176 0.815902349618 A -177 0.840546850943 V -178 0.87568385412 G -179 0.897420814862 A -180 0.903488422397 V -181 0.877137491155 N -182 0.836427453431 S -185 0.783740881212 Q -186 0.783597501277 R -187 0.828813805103 A -189 0.900797408907 F -190 0.908553051238 S -191 0.918416855157 S -192 0.912808036347 A -193 0.88873222226 G -194 0.86917474786 S -195 0.871032149924 E -196 0.895500897761 L -197 0.920681610266 D -198 0.929045038314 V -199 0.905086723671 M -200 0.862332585331 A -201 0.826181607875 P -202 0.819753568195 G -203 0.839423083336 V -204 0.856617724785 S -205 0.859328374985 I -206 0.833734337541 Q -208 0.79610995094 T -209 0.776564153047 L -210 0.717797206926 P -211 0.729544275077 G -212 0.762294467228 G -213 0.847321430482 T -214 0.859784382536 Y -215 0.869316488573 G -216 0.873197605935 A -217 0.890139243388 Y -218 0.904136905278 N -219 0.920321858595 G -220 0.931236433196 T -221 0.923596779194 S -222 0.922247102167 M -223 0.924521968925 A -224 0.94116651302 T -225 0.937156972907 P -226 0.93249334532 H -227 0.905067449907 V -228 0.883033701441 A -229 0.854272018634 G -230 0.853563120064 A -231 0.860746680854 A -232 0.88278281594 A -233 0.883454009457 L -234 0.870275712956 I -235 0.830877686991 L -236 0.819778808652 S -237 0.819593865367 K -238 0.831453362501 H -239 0.794765905341 P -241 0.790565439528 W -242 0.847689993857 T -243 0.894973794138 N -244 0.903657970443 A -245 0.905749307578 Q -246 0.912329014681 V -247 0.921782301063 R -248 0.922479577556 D -249 0.907793613246 R -250 0.893468331622 L -251 0.885882273731 E -252 0.867088726824 S -253 0.844359852379 T -254 0.814230629032 A -255 0.816353727602 T -256 0.839214232026 Y -258 0.908199222021 G -260 0.910966032463 S -261 0.892406739368 F -262 0.865221351094 Y -263 0.830400333641 Y -264 0.812753370926 G -265 0.805273724808 K -266 0.819579305938 G -267 0.827250527389 L -268 0.838800681817 I -269 0.852348381128 N -270 0.873709767629 V -271 0.894984574821 Q -272 0.890032739043 A -274 0.851932195638 A - -pH -6.50 diff --git a/train_model/shifts/15741.tab b/train_model/shifts/15741.tab deleted file mode 100644 index 542556e..0000000 --- a/train_model/shifts/15741.tab +++ /dev/null @@ -1,1444 +0,0 @@ -REMARK 19 K HN 8.458 23.893 13.678 -REMARK 19 K C 176.283 23.893 13.678 -REMARK 19 K CA 58.086 23.893 13.678 -REMARK 19 K CB 31.644 23.893 13.678 -REMARK 19 K N 121.748 23.893 13.678 -REMARK 20 G HN 7.796 31.703 13.678 -REMARK 20 G C 171.587 31.703 13.678 -REMARK 20 G CA 45.187 31.703 13.678 -REMARK 20 G N 107.826 31.703 13.678 -REMARK 21 T HN 7.553 36.960 13.678 -REMARK 21 T C 173.982 36.960 13.678 -REMARK 21 T CA 60.606 36.960 13.678 -REMARK 21 T CB 71.252 36.960 13.678 -REMARK 21 T N 108.806 36.960 13.678 -REMARK 22 N HN 7.884 37.977 13.678 -REMARK 22 N C 175.564 37.977 13.678 -REMARK 22 N CA 52.141 37.977 13.678 -REMARK 22 N CB 38.572 37.977 13.678 -REMARK 22 N N 117.871 37.977 13.678 -REMARK 23 F HN 7.739 35.063 13.678 -REMARK 23 F C 174.005 35.063 13.678 -REMARK 23 F CA 58.938 35.063 13.678 -REMARK 23 F CB 37.559 35.063 13.678 -REMARK 23 F N 121.577 35.063 13.678 -REMARK 24 E HN 8.686 34.317 13.678 -REMARK 24 E C 175.992 34.317 13.678 -REMARK 24 E CA 57.833 34.317 13.678 -REMARK 24 E CB 29.127 34.317 13.678 -REMARK 24 E N 124.917 34.317 13.678 -REMARK 25 N HN 8.630 29.237 13.678 -REMARK 25 N C 174.903 29.237 13.678 -REMARK 25 N CA 53.959 29.237 13.678 -REMARK 25 N CB 37.103 29.237 13.678 -REMARK 25 N N 114.689 29.237 13.678 -REMARK 26 L HN 6.988 26.083 13.678 -REMARK 26 L CA 54.203 26.083 13.678 -REMARK 26 L CB 40.225 26.083 13.678 -REMARK 26 L N 121.044 26.083 13.678 -REMARK 27 R C 178.354 25.740 13.678 -REMARK 27 R CA 58.869 25.740 13.678 -REMARK 27 R CB 28.942 25.740 13.678 -REMARK 53 T HN 8.637 28.230 13.678 -REMARK 53 T C 174.388 28.230 13.678 -REMARK 53 T CA 66.091 28.230 13.678 -REMARK 53 T CB 67.610 28.230 13.678 -REMARK 53 T N 123.469 28.230 13.678 -REMARK 54 A HN 8.868 36.430 13.678 -REMARK 54 A C 177.796 36.430 13.678 -REMARK 54 A CA 52.397 36.430 13.678 -REMARK 54 A CB 18.951 36.430 13.678 -REMARK 54 A N 130.513 36.430 13.678 -REMARK 55 S HN 7.762 40.953 13.678 -REMARK 55 S C 176.204 40.953 13.678 -REMARK 55 S CA 59.242 40.953 13.678 -REMARK 55 S CB 64.361 40.953 13.678 -REMARK 55 S N 115.686 40.953 13.678 -REMARK 56 V HN 8.277 42.797 13.678 -REMARK 56 V C 177.114 42.797 13.678 -REMARK 56 V CA 64.766 42.797 13.678 -REMARK 56 V CB 31.186 42.797 13.678 -REMARK 56 V N 120.654 42.797 13.678 -REMARK 57 E HN 7.889 43.173 13.678 -REMARK 57 E C 177.022 43.173 13.678 -REMARK 57 E CA 56.441 43.173 13.678 -REMARK 57 E CB 29.275 43.173 13.678 -REMARK 57 E N 119.575 43.173 13.678 -REMARK 58 K HN 7.531 41.503 13.678 -REMARK 58 K C 176.916 41.503 13.678 -REMARK 58 K CA 60.083 41.503 13.678 -REMARK 58 K CB 32.674 41.503 13.678 -REMARK 58 K N 123.866 41.503 13.678 -REMARK 59 R HN 8.354 38.260 13.678 -REMARK 59 R C 178.606 38.260 13.678 -REMARK 59 R CA 59.614 38.260 13.678 -REMARK 59 R CB 29.429 38.260 13.678 -REMARK 59 R N 120.456 38.260 13.678 -REMARK 60 K HN 8.166 32.810 13.678 -REMARK 60 K C 178.750 32.810 13.678 -REMARK 60 K CA 59.367 32.810 13.678 -REMARK 60 K CB 31.904 32.810 13.678 -REMARK 60 K N 120.013 32.810 13.678 -REMARK 61 T HN 7.974 25.513 13.678 -REMARK 61 T C 177.527 25.513 13.678 -REMARK 61 T CA 66.409 25.513 13.678 -REMARK 61 T CB 68.519 25.513 13.678 -REMARK 61 T N 115.831 25.513 13.678 -REMARK 244 H HN 7.389 22.307 13.678 -REMARK 244 H C 174.209 22.307 13.678 -REMARK 244 H CA 57.148 22.307 13.678 -REMARK 244 H CB 28.849 22.307 13.678 -REMARK 244 H N 116.444 22.307 13.678 -REMARK 251 E HN 8.398 25.060 13.678 -REMARK 251 E C 176.768 25.060 13.678 -REMARK 251 E CA 57.044 25.060 13.678 -REMARK 251 E CB 29.725 25.060 13.678 -REMARK 251 E N 124.650 25.060 13.678 -REMARK 252 G HN 8.406 28.800 13.678 -REMARK 252 G C 173.353 28.800 13.678 -REMARK 252 G CA 45.421 28.800 13.678 -REMARK 252 G N 111.930 28.800 13.678 -REMARK 253 L HN 7.579 30.120 13.678 -REMARK 253 L CA 56.682 30.120 13.678 -REMARK 253 L CB 42.714 30.120 13.678 -REMARK 253 L N 128.173 30.120 13.678 - -DATA SEQUENCE MLAKRIIACL DVKDGRVVKG TNFENLRDSG DPVELGKFYS EIGIDELVFL -DATA SEQUENCE DITASVEKRK TMLELVEKVA EQIDIPFTVG GGIHDFETAS ELILRGADKV -DATA SEQUENCE SINTAAVENP SLITQIAQTF GSQAVVVAID AKRVDGEFMV FTYSGKKNTG -DATA SEQUENCE ILLRDWVVEV EKRGAGEILL TSIDRDGTKS GYDTEMIRFV RPLTTLPIIA -DATA SEQUENCE SGGAGKMEHF LEAFLAGADA ALAASVFHFR EIDVRELKEY LKKHGVNVRL -DATA SEQUENCE EGL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 L C 177.048 - 2 L CA 55.322 - 2 L CB 42.495 - 3 A HN 8.086 - 3 A C 177.887 - 3 A CA 52.262 - 3 A CB 18.603 - 3 A N 125.282 - 4 K HN 8.086 - 4 K C 176.538 - 4 K CA 53.635 - 4 K CB 30.930 - 4 K N 121.165 - 5 R HN 7.203 - 5 R C 174.895 - 5 R CA 55.398 - 5 R CB 34.620 - 5 R N 119.488 - 6 I HN 10.448 - 6 I C 174.756 - 6 I CA 59.351 - 6 I CB 37.166 - 6 I N 124.974 - 7 I HN 8.823 - 7 I C 174.467 - 7 I CA 60.511 - 7 I CB 41.092 - 7 I N 128.645 - 8 A HN 7.256 - 8 A C 174.880 - 8 A CA 49.677 - 8 A CB 20.318 - 8 A N 127.039 - 9 C HN 8.254 - 9 C C 172.783 - 9 C CA 55.989 - 9 C CB 28.477 - 9 C N 122.905 - 10 L HN 9.375 - 10 L C 174.254 - 10 L CA 55.026 - 10 L CB 42.765 - 10 L N 132.417 - 11 D HN 8.578 - 11 D C 176.268 - 11 D CA 54.228 - 11 D CB 41.325 - 11 D N 126.569 - 12 V HN 8.947 - 12 V C 173.607 - 12 V CA 59.042 - 12 V CB 35.897 - 12 V N 119.374 - 13 K HN 8.852 - 13 K C 176.912 - 13 K CA 55.906 - 13 K CB 36.414 - 13 K N 122.709 - 14 D HN 9.857 - 14 D C 175.853 - 14 D CA 55.779 - 14 D CB 39.497 - 14 D N 130.237 - 15 G HN 8.618 - 15 G C 173.267 - 15 G CA 45.017 - 15 G N 104.396 - 16 R HN 7.578 - 16 R C 176.069 - 16 R CA 52.874 - 16 R CB 32.271 - 16 R N 118.519 - 17 V HN 8.642 - 17 V C 177.475 - 17 V CA 63.208 - 17 V CB 32.309 - 17 V N 121.578 - 18 V HN 8.399 - 18 V C 176.763 - 18 V CA 64.717 - 18 V CB 32.309 - 18 V N 130.858 - 28 D HN 8.809 - 28 D C 176.045 - 28 D CA 52.812 - 28 D CB 41.313 - 28 D N 119.976 - 29 S HN 8.412 - 29 S C 173.957 - 29 S CA 59.966 - 29 S CB 63.341 - 29 S N 119.528 - 30 G HN 8.029 - 30 G C 173.464 - 30 G CA 43.873 - 30 G N 107.391 - 31 D HN 7.511 - 31 D CA 50.820 - 31 D CB 42.002 - 31 D N 123.504 - 32 P C 178.065 - 32 P CA 64.839 - 32 P CB 32.646 - 33 V HN 7.818 - 33 V C 177.309 - 33 V CA 66.262 - 33 V CB 30.784 - 33 V N 118.975 - 34 E HN 7.085 - 34 E C 179.955 - 34 E CA 59.250 - 34 E CB 29.053 - 34 E N 121.688 - 35 L HN 8.027 - 35 L C 177.960 - 35 L CA 57.544 - 35 L CB 41.576 - 35 L N 119.982 - 36 G HN 8.196 - 36 G C 176.963 - 36 G CA 47.394 - 36 G N 107.744 - 37 K HN 8.579 - 37 K C 180.468 - 37 K CA 59.632 - 37 K CB 32.393 - 37 K N 123.395 - 38 F HN 7.744 - 38 F C 177.583 - 38 F CA 61.080 - 38 F CB 38.437 - 38 F N 123.428 - 39 Y HN 8.627 - 39 Y C 179.039 - 39 Y CA 59.471 - 39 Y CB 35.569 - 39 Y N 118.584 - 40 S HN 8.143 - 40 S C 176.616 - 40 S CA 61.426 - 40 S CB 62.929 - 40 S N 115.893 - 41 E HN 7.794 - 41 E C 178.903 - 41 E CA 58.765 - 41 E CB 29.523 - 41 E N 124.127 - 42 I HN 7.389 - 42 I C 175.727 - 42 I CA 62.103 - 42 I CB 38.328 - 42 I N 113.119 - 43 G HN 6.940 - 43 G C 174.947 - 43 G CA 44.842 - 43 G N 104.938 - 44 I HN 7.503 - 44 I C 175.176 - 44 I CA 58.983 - 44 I CB 36.546 - 44 I N 122.083 - 45 D HN 8.034 - 45 D C 176.175 - 45 D CA 57.403 - 45 D CB 42.206 - 45 D N 123.144 - 46 E HN 7.260 - 46 E C 173.060 - 46 E CA 54.417 - 46 E CB 34.868 - 46 E N 112.492 - 47 L HN 8.058 - 47 L C 175.133 - 47 L CA 53.017 - 47 L CB 47.078 - 47 L N 118.426 - 48 V HN 8.405 - 48 V C 173.497 - 48 V CA 61.327 - 48 V CB 34.940 - 48 V N 123.665 - 49 F HN 9.149 - 49 F C 174.165 - 49 F CA 56.279 - 49 F CB 40.654 - 49 F N 126.111 - 50 L HN 8.427 - 50 L C 175.696 - 50 L CA 52.683 - 50 L CB 42.951 - 50 L N 124.812 - 51 D HN 8.811 - 51 D C 177.236 - 51 D CA 54.186 - 51 D CB 43.961 - 51 D N 127.162 - 52 I HN 8.754 - 52 I C 176.405 - 52 I CA 60.745 - 52 I CB 38.085 - 52 I N 121.657 - 62 M HN 8.412 - 62 M C 177.472 - 62 M CA 59.657 - 62 M CB 32.499 - 62 M N 123.066 - 63 L HN 7.811 - 63 L C 178.904 - 63 L CA 58.661 - 63 L CB 41.564 - 63 L N 120.630 - 64 E HN 7.845 - 64 E C 178.710 - 64 E CA 59.222 - 64 E CB 29.411 - 64 E N 119.006 - 65 L HN 7.500 - 65 L C 177.932 - 65 L CA 58.332 - 65 L CB 41.332 - 65 L N 121.102 - 66 V HN 7.959 - 66 V C 176.779 - 66 V CA 67.620 - 66 V CB 31.129 - 66 V N 117.926 - 67 E HN 7.745 - 67 E C 179.275 - 67 E CA 59.616 - 67 E CB 29.913 - 67 E N 118.153 - 68 K HN 7.587 - 68 K C 179.496 - 68 K CA 59.078 - 68 K CB 32.871 - 68 K N 118.928 - 69 V HN 8.390 - 69 V C 177.791 - 69 V CA 66.967 - 69 V CB 31.942 - 69 V N 120.867 - 70 A HN 8.511 - 70 A C 179.465 - 70 A CA 54.750 - 70 A CB 18.517 - 70 A N 120.587 - 71 E HN 7.111 - 71 E C 177.845 - 71 E CA 58.085 - 71 E CB 30.449 - 71 E N 114.092 - 72 Q HN 7.361 - 72 Q C 175.593 - 72 Q CA 56.852 - 72 Q CB 31.697 - 72 Q N 115.142 - 73 I HN 8.127 - 73 I C 174.902 - 73 I CA 60.974 - 73 I CB 39.623 - 73 I N 119.381 - 74 D HN 8.528 - 74 D C 176.454 - 74 D CA 53.567 - 74 D CB 41.522 - 74 D N 124.007 - 75 I HN 6.805 - 75 I CA 59.590 - 75 I CB 37.397 - 75 I N 114.541 - 76 P C 176.011 - 76 P CA 62.892 - 76 P CB 32.252 - 77 F HN 8.976 - 77 F C 172.198 - 77 F CA 55.349 - 77 F CB 42.903 - 77 F N 116.798 - 78 T HN 8.219 - 78 T C 175.140 - 78 T CA 60.577 - 78 T CB 70.537 - 78 T N 118.890 - 79 V HN 8.096 - 79 V C 173.506 - 79 V CA 59.380 - 79 V CB 34.836 - 79 V N 122.880 - 80 G HN 8.638 - 80 G C 171.163 - 80 G CA 44.308 - 80 G N 111.424 - 81 G HN 8.531 - 81 G CA 45.145 - 81 G N 110.384 - 82 G C 174.264 - 82 G CA 46.385 - 83 I HN 8.065 - 83 I CA 62.330 - 83 I CB 36.575 - 83 I N 121.532 - 84 H C 173.607 - 84 H CA 55.024 - 84 H CB 31.412 - 85 D HN 7.293 - 85 D C 174.509 - 85 D CA 52.789 - 85 D CB 43.112 - 85 D N 114.742 - 86 F HN 9.025 - 86 F C 177.022 - 86 F CA 61.271 - 86 F CB 39.267 - 86 F N 121.769 - 87 E HN 9.140 - 87 E C 178.940 - 87 E CA 60.853 - 87 E CB 28.610 - 87 E N 123.387 - 88 T HN 8.426 - 88 T C 176.252 - 88 T CA 66.675 - 88 T CB 68.222 - 88 T N 117.010 - 89 A HN 7.235 - 89 A C 177.908 - 89 A CA 55.660 - 89 A CB 18.427 - 89 A N 122.608 - 90 S HN 8.343 - 90 S C 175.594 - 90 S CA 60.840 - 90 S CB 62.813 - 90 S N 110.911 - 91 E HN 7.498 - 91 E C 178.838 - 91 E CA 59.254 - 91 E CB 29.254 - 91 E N 119.630 - 92 L HN 7.156 - 92 L C 178.348 - 92 L CA 58.079 - 92 L CB 41.378 - 92 L N 118.773 - 93 I HN 7.400 - 93 I C 181.082 - 93 I CA 63.838 - 93 I CB 37.528 - 93 I N 121.608 - 94 L HN 8.487 - 94 L C 179.481 - 94 L CA 57.491 - 94 L CB 41.257 - 94 L N 121.576 - 95 R HN 7.327 - 95 R C 176.183 - 95 R CA 54.978 - 95 R CB 30.138 - 95 R N 117.986 - 96 G HN 7.433 - 96 G C 173.113 - 96 G CA 44.006 - 96 G N 105.508 - 97 A HN 7.610 - 97 A C 176.694 - 97 A CA 52.600 - 97 A CB 17.548 - 97 A N 124.236 - 98 D HN 6.421 - 98 D C 176.197 - 98 D CA 57.165 - 98 D CB 41.291 - 98 D N 120.479 - 99 K HN 7.365 - 99 K C 175.478 - 99 K CA 53.723 - 99 K CB 35.726 - 99 K N 113.089 - 100 V HN 8.375 - 100 V C 173.814 - 100 V CA 58.109 - 100 V CB 34.447 - 100 V N 113.527 - 101 S HN 8.201 - 101 S C 175.147 - 101 S CA 54.951 - 101 S CB 64.424 - 101 S N 116.464 - 102 I HN 8.197 - 102 I C 174.230 - 102 I CA 60.015 - 102 I CB 42.280 - 102 I N 120.263 - 103 N HN 8.590 - 103 N CA 53.890 - 103 N CB 39.595 - 103 N N 121.079 - 104 T C 175.504 - 104 T CA 68.079 - 104 T CB 68.634 - 105 A HN 8.282 - 105 A C 179.468 - 105 A CA 54.409 - 105 A CB 20.192 - 105 A N 119.152 - 106 A HN 7.002 - 106 A C 177.030 - 106 A CA 54.326 - 106 A CB 18.190 - 106 A N 117.521 - 107 V HN 7.128 - 107 V C 178.852 - 107 V CA 65.198 - 107 V CB 31.787 - 107 V N 115.368 - 108 E HN 7.740 - 108 E C 177.389 - 108 E CA 58.244 - 108 E CB 29.431 - 108 E N 115.436 - 109 N HN 7.707 - 109 N CA 50.770 - 109 N CB 38.129 - 109 N N 116.136 - 110 P C 178.582 - 110 P CA 65.768 - 110 P CB 31.744 - 111 S HN 7.871 - 111 S C 175.759 - 111 S CA 61.308 - 111 S CB 62.429 - 111 S N 112.214 - 112 L HN 8.590 - 112 L C 178.959 - 112 L CA 58.026 - 112 L CB 42.220 - 112 L N 126.152 - 113 I HN 7.263 - 113 I C 176.604 - 113 I CA 65.356 - 113 I CB 39.127 - 113 I N 116.191 - 114 T HN 6.643 - 114 T C 175.894 - 114 T CA 65.174 - 114 T CB 69.251 - 114 T N 114.774 - 115 Q HN 8.559 - 115 Q C 179.626 - 115 Q CA 59.497 - 115 Q CB 28.866 - 115 Q N 121.863 - 116 I HN 7.949 - 116 I C 177.936 - 116 I CA 66.564 - 116 I CB 38.540 - 116 I N 118.910 - 117 A HN 8.314 - 117 A C 181.288 - 117 A CA 54.419 - 117 A CB 18.600 - 117 A N 123.728 - 118 Q HN 9.012 - 118 Q C 177.417 - 118 Q CA 58.309 - 118 Q CB 28.133 - 118 Q N 117.323 - 119 T HN 7.169 - 119 T C 174.971 - 119 T CA 66.015 - 119 T CB 69.760 - 119 T N 115.192 - 120 F HN 8.256 - 120 F C 175.523 - 120 F CA 59.064 - 120 F CB 40.723 - 120 F N 118.135 - 121 G HN 7.663 - 121 G C 175.776 - 121 G CA 44.021 - 121 G N 112.441 - 122 S HN 8.624 - 122 S C 175.094 - 122 S CA 62.817 - 122 S CB 63.855 - 122 S N 119.699 - 123 Q HN 8.211 - 123 Q C 175.784 - 123 Q CA 57.530 - 123 Q CB 26.565 - 123 Q N 117.457 - 124 A HN 7.295 - 124 A C 175.785 - 124 A CA 52.593 - 124 A CB 19.666 - 124 A N 121.788 - 125 V HN 7.794 - 125 V C 174.016 - 125 V CA 61.754 - 125 V CB 33.690 - 125 V N 117.233 - 126 V HN 8.850 - 126 V C 176.191 - 126 V CA 60.389 - 126 V CB 33.264 - 126 V N 131.250 - 127 V HN 8.206 - 127 V C 174.898 - 127 V CA 61.492 - 127 V CB 32.149 - 127 V N 126.737 - 128 A HN 8.767 - 128 A C 175.571 - 128 A CA 50.252 - 128 A CB 19.227 - 128 A N 134.686 - 129 I HN 8.833 - 129 I C 174.092 - 129 I CA 60.244 - 129 I CB 41.420 - 129 I N 122.522 - 130 D HN 9.974 - 130 D C 174.708 - 130 D CA 52.524 - 130 D CB 40.603 - 130 D N 131.818 - 131 A HN 8.566 - 131 A C 175.141 - 131 A CA 50.102 - 131 A CB 24.267 - 131 A N 124.343 - 132 K HN 8.630 - 132 K C 174.884 - 132 K CA 55.097 - 132 K CB 37.511 - 132 K N 119.532 - 133 R HN 9.262 - 133 R C 176.667 - 133 R CA 56.767 - 133 R CB 29.768 - 133 R N 126.410 - 134 V HN 9.228 - 134 V C 175.639 - 134 V CA 62.491 - 134 V CB 34.381 - 134 V N 127.040 - 135 D HN 9.153 - 135 D C 175.857 - 135 D CA 55.584 - 135 D CB 39.606 - 135 D N 129.640 - 136 G HN 8.195 - 136 G C 173.794 - 136 G CA 44.456 - 136 G N 103.574 - 137 E HN 7.501 - 137 E C 176.413 - 137 E CA 53.550 - 137 E CB 32.607 - 137 E N 119.987 - 138 F HN 8.762 - 138 F C 175.964 - 138 F CA 58.014 - 138 F CB 40.572 - 138 F N 120.811 - 139 M HN 9.151 - 139 M C 175.158 - 139 M CA 54.140 - 139 M CB 34.915 - 139 M N 127.421 - 140 V HN 8.317 - 140 V C 176.757 - 140 V CA 63.772 - 140 V CB 32.371 - 140 V N 122.495 - 141 F HN 9.323 - 141 F C 176.866 - 141 F CA 56.077 - 141 F CB 42.925 - 141 F N 132.084 - 142 T HN 9.317 - 142 T C 174.918 - 142 T CA 59.572 - 142 T CB 70.154 - 142 T N 115.143 - 143 Y HN 7.863 - 143 Y C 176.684 - 143 Y CA 60.077 - 143 Y CB 34.334 - 143 Y N 114.220 - 144 S HN 8.838 - 144 S C 175.752 - 144 S CA 57.983 - 144 S CB 61.278 - 144 S N 116.968 - 145 G HN 8.706 - 145 G C 173.774 - 145 G CA 44.686 - 145 G N 106.723 - 146 K HN 7.469 - 146 K C 177.244 - 146 K CA 57.345 - 146 K CB 33.900 - 146 K N 118.515 - 147 K HN 8.498 - 147 K C 174.081 - 147 K CA 55.301 - 147 K CB 34.271 - 147 K N 122.329 - 148 N HN 8.562 - 148 N C 177.002 - 148 N CA 52.463 - 148 N CB 37.111 - 148 N N 127.274 - 149 T HN 7.647 - 149 T C 176.838 - 149 T CA 63.623 - 149 T CB 70.454 - 149 T N 119.073 - 150 G HN 8.566 - 150 G C 172.972 - 150 G CA 45.059 - 150 G N 110.931 - 151 I HN 8.183 - 151 I C 175.610 - 151 I CA 60.921 - 151 I CB 39.181 - 151 I N 124.131 - 152 L HN 9.041 - 152 L C 179.067 - 152 L CA 55.384 - 152 L CB 41.451 - 152 L N 129.392 - 153 L HN 8.639 - 153 L C 177.126 - 153 L CA 58.423 - 153 L CB 42.875 - 153 L N 126.217 - 154 R HN 8.976 - 154 R C 175.979 - 154 R CA 58.789 - 154 R CB 30.215 - 154 R N 114.708 - 155 D HN 6.679 - 155 D C 178.926 - 155 D CA 56.252 - 155 D CB 40.803 - 155 D N 116.977 - 156 W HN 8.342 - 156 W C 176.896 - 156 W CA 57.959 - 156 W CB 32.502 - 156 W N 124.417 - 157 V HN 8.231 - 157 V C 175.658 - 157 V CA 66.679 - 157 V CB 31.221 - 157 V N 114.348 - 158 V HN 6.315 - 158 V C 178.649 - 158 V CA 65.594 - 158 V CB 32.242 - 158 V N 116.868 - 159 E HN 7.564 - 159 E CA 59.130 - 159 E CB 29.251 - 159 E N 122.867 - 160 V C 178.007 - 160 V CA 66.321 - 160 V CB 30.755 - 161 E HN 7.158 - 161 E C 179.342 - 161 E CA 60.205 - 161 E CB 28.334 - 161 E N 120.828 - 162 K HN 8.022 - 162 K C 179.144 - 162 K CA 59.483 - 162 K CB 32.035 - 162 K N 124.030 - 163 R HN 8.215 - 163 R C 177.284 - 163 R CA 56.133 - 163 R CB 31.029 - 163 R N 116.119 - 164 G HN 7.386 - 164 G C 173.319 - 164 G CA 44.251 - 164 G N 105.129 - 165 A HN 7.265 - 165 A C 175.354 - 165 A CA 52.928 - 165 A CB 19.614 - 165 A N 121.166 - 166 G HN 8.277 - 166 G C 174.818 - 166 G CA 44.804 - 166 G N 108.340 - 167 E HN 7.457 - 167 E C 173.668 - 167 E CA 54.814 - 167 E CB 34.389 - 167 E N 117.757 - 168 I HN 8.287 - 168 I C 173.539 - 168 I CA 59.618 - 168 I CB 41.623 - 168 I N 120.765 - 169 L HN 8.614 - 169 L C 174.251 - 169 L CA 54.330 - 169 L CB 42.829 - 169 L N 132.663 - 170 L HN 9.032 - 170 L C 174.562 - 170 L CA 53.269 - 170 L CB 44.455 - 170 L N 132.397 - 171 T HN 9.549 - 171 T C 174.210 - 171 T CA 61.432 - 171 T CB 68.723 - 171 T N 129.806 - 172 S HN 7.137 - 172 S C 175.982 - 172 S CA 54.923 - 172 S CB 63.574 - 172 S N 118.947 - 173 I HN 9.018 - 173 I C 176.926 - 173 I CA 64.132 - 173 I CB 38.135 - 173 I N 132.905 - 174 D HN 7.518 - 174 D C 177.382 - 174 D CA 57.266 - 174 D CB 41.190 - 174 D N 116.470 - 175 R HN 7.209 - 175 R C 177.791 - 175 R CA 53.831 - 175 R CB 31.577 - 175 R N 115.461 - 176 D HN 8.002 - 176 D CA 56.719 - 176 D CB 40.772 - 176 D N 124.076 - 177 G C 174.702 - 177 G CA 44.853 - 178 T HN 7.721 - 178 T C 173.972 - 178 T CA 60.906 - 178 T CB 72.085 - 178 T N 111.578 - 179 K HN 8.286 - 179 K C 177.141 - 179 K CA 55.721 - 179 K CB 32.220 - 179 K N 119.417 - 180 S HN 7.470 - 180 S C 173.164 - 180 S CA 59.448 - 180 S CB 64.568 - 180 S N 114.139 - 181 G HN 8.228 - 181 G C 174.847 - 181 G CA 41.624 - 181 G N 116.296 - 182 Y HN 7.656 - 182 Y C 176.924 - 182 Y CA 58.318 - 182 Y CB 38.335 - 182 Y N 117.905 - 183 D HN 9.930 - 183 D C 176.085 - 183 D CA 51.747 - 183 D CB 39.349 - 183 D N 122.136 - 184 T HN 7.978 - 184 T C 176.842 - 184 T CA 65.425 - 184 T CB 67.404 - 184 T N 118.854 - 185 E HN 8.672 - 185 E C 179.151 - 185 E CA 59.636 - 185 E CB 29.583 - 185 E N 123.991 - 186 M HN 7.409 - 186 M C 177.763 - 186 M CA 58.689 - 186 M CB 33.992 - 186 M N 121.260 - 187 I HN 7.863 - 187 I C 176.882 - 187 I CA 65.945 - 187 I CB 38.477 - 187 I N 119.519 - 188 R HN 8.355 - 188 R C 178.642 - 188 R CA 59.806 - 188 R CB 30.686 - 188 R N 118.126 - 189 F HN 7.660 - 189 F C 176.067 - 189 F CA 60.764 - 189 F CB 39.407 - 189 F N 119.838 - 190 V HN 7.441 - 190 V C 177.117 - 190 V CA 63.908 - 190 V CB 32.299 - 190 V N 113.180 - 191 R HN 8.004 - 191 R CA 59.043 - 191 R CB 30.773 - 191 R N 122.006 - 192 P C 177.514 - 192 P CA 64.424 - 192 P CB 31.347 - 193 L HN 7.827 - 193 L C 176.146 - 193 L CA 54.891 - 193 L CB 42.809 - 193 L N 116.758 - 194 T HN 7.090 - 194 T C 172.767 - 194 T CA 57.847 - 194 T CB 70.253 - 194 T N 110.434 - 195 T HN 8.877 - 195 T C 175.519 - 195 T CA 61.271 - 195 T CB 69.571 - 195 T N 119.903 - 196 L HN 8.146 - 196 L CA 53.487 - 196 L CB 40.711 - 196 L N 126.001 - 197 P C 175.992 - 197 P CA 62.085 - 197 P CB 31.206 - 198 I HN 9.534 - 198 I C 176.262 - 198 I CA 59.998 - 198 I CB 41.962 - 198 I N 123.535 - 199 I HN 9.389 - 199 I C 174.822 - 199 I CA 59.563 - 199 I CB 39.330 - 199 I N 129.317 - 200 A HN 8.428 - 200 A C 175.118 - 200 A CA 51.896 - 200 A CB 19.332 - 200 A N 130.349 - 201 S HN 7.724 - 201 S C 172.986 - 201 S CA 57.615 - 201 S CB 63.341 - 201 S N 116.682 - 202 G HN 8.408 - 202 G C 172.426 - 202 G CA 44.333 - 202 G N 119.445 - 203 G HN 8.331 - 203 G C 174.460 - 203 G CA 43.744 - 203 G N 113.164 - 204 A HN 6.131 - 204 A C 178.833 - 204 A CA 54.360 - 204 A CB 18.815 - 204 A N 121.032 - 205 G HN 10.421 - 205 G C 171.967 - 205 G CA 45.008 - 205 G N 110.471 - 206 K HN 7.593 - 206 K C 177.562 - 206 K CA 54.307 - 206 K CB 36.350 - 206 K N 121.441 - 207 M HN 9.100 - 207 M C 178.468 - 207 M CA 61.634 - 207 M CB 31.553 - 207 M N 122.918 - 208 E HN 9.641 - 208 E C 178.383 - 208 E CA 59.192 - 208 E CB 28.963 - 208 E N 119.001 - 209 H HN 7.389 - 209 H C 180.182 - 209 H CA 56.658 - 209 H CB 31.353 - 209 H N 118.001 - 210 F HN 8.014 - 210 F C 175.981 - 210 F CA 61.898 - 210 F CB 38.831 - 210 F N 119.104 - 211 L HN 6.770 - 211 L C 177.814 - 211 L CA 58.924 - 211 L CB 42.283 - 211 L N 119.649 - 212 E HN 8.080 - 212 E C 179.635 - 212 E CA 59.143 - 212 E CB 29.675 - 212 E N 116.382 - 213 A HN 7.596 - 213 A C 179.075 - 213 A CA 55.589 - 213 A CB 16.303 - 213 A N 121.703 - 214 F HN 7.639 - 214 F C 180.570 - 214 F CA 59.474 - 214 F CB 36.988 - 214 F N 118.364 - 215 L HN 8.763 - 215 L C 179.014 - 215 L CA 57.676 - 215 L CB 40.804 - 215 L N 123.832 - 216 A HN 7.466 - 216 A C 176.628 - 216 A CA 53.009 - 216 A CB 19.187 - 216 A N 120.060 - 217 G HN 7.335 - 217 G C 174.781 - 217 G CA 43.247 - 217 G N 102.839 - 218 A HN 7.984 - 218 A C 176.393 - 218 A CA 53.331 - 218 A CB 17.616 - 218 A N 123.670 - 219 D HN 9.005 - 219 D C 175.104 - 219 D CA 55.869 - 219 D CB 42.917 - 219 D N 122.273 - 220 A HN 8.474 - 220 A C 176.481 - 220 A CA 50.169 - 220 A CB 24.135 - 220 A N 122.222 - 221 A HN 8.646 - 221 A C 173.473 - 221 A CA 51.605 - 221 A CB 21.369 - 221 A N 124.835 - 222 L HN 8.635 - 222 L C 177.431 - 222 L CA 53.130 - 222 L CB 46.527 - 222 L N 124.896 - 223 A HN 8.757 - 223 A C 173.894 - 223 A CA 52.257 - 223 A CB 21.219 - 223 A N 130.231 - 224 A HN 8.313 - 224 A CA 52.922 - 224 A CB 21.219 - 224 A N 124.426 - 225 S C 174.806 - 225 S CA 63.216 - 225 S CB 62.219 - 226 V HN 7.530 - 226 V C 177.935 - 226 V CA 64.866 - 226 V CB 31.020 - 226 V N 114.169 - 227 F HN 7.205 - 227 F C 179.835 - 227 F CA 56.746 - 227 F CB 37.630 - 227 F N 119.431 - 228 H HN 7.886 - 228 H C 176.930 - 228 H CA 57.327 - 228 H CB 30.807 - 228 H N 122.760 - 229 F HN 8.488 - 229 F C 175.705 - 229 F CA 61.148 - 229 F CB 36.938 - 229 F N 113.349 - 230 R HN 8.053 - 230 R C 175.736 - 230 R CA 57.817 - 230 R CB 26.649 - 230 R N 115.633 - 231 E HN 7.906 - 231 E C 177.705 - 231 E CA 58.540 - 231 E CB 29.650 - 231 E N 119.575 - 232 I HN 7.605 - 232 I C 173.962 - 232 I CA 60.276 - 232 I CB 41.842 - 232 I N 117.883 - 233 D HN 8.781 - 233 D C 176.194 - 233 D CA 52.960 - 233 D CB 43.459 - 233 D N 130.589 - 234 V HN 8.835 - 234 V C 176.615 - 234 V CA 67.414 - 234 V CB 31.651 - 234 V N 128.887 - 235 R HN 7.921 - 235 R C 179.357 - 235 R CA 59.519 - 235 R CB 28.960 - 235 R N 121.418 - 236 E HN 8.240 - 236 E C 179.839 - 236 E CA 59.394 - 236 E CB 29.602 - 236 E N 121.112 - 237 L HN 8.545 - 237 L C 178.470 - 237 L CA 57.785 - 237 L CB 41.128 - 237 L N 122.221 - 238 K HN 8.342 - 238 K C 178.253 - 238 K CA 62.344 - 238 K CB 33.742 - 238 K N 119.999 - 239 E HN 8.213 - 239 E C 178.937 - 239 E CA 60.020 - 239 E CB 29.136 - 239 E N 119.794 - 240 Y HN 8.402 - 240 Y C 178.750 - 240 Y CA 61.378 - 240 Y CB 38.645 - 240 Y N 123.612 - 241 L HN 8.808 - 241 L C 179.041 - 241 L CA 58.117 - 241 L CB 41.057 - 241 L N 122.769 - 242 K HN 8.470 - 242 K C 181.369 - 242 K CA 58.865 - 242 K CB 32.229 - 242 K N 123.306 - 243 K HN 8.103 - 243 K C 177.706 - 243 K CA 58.736 - 243 K CB 31.768 - 243 K N 121.202 - 245 G HN 7.632 - 245 G C 174.322 - 245 G CA 45.434 - 245 G N 107.245 - 246 V HN 7.925 - 246 V C 175.370 - 246 V CA 61.878 - 246 V CB 32.023 - 246 V N 123.410 - 247 N HN 8.525 - 247 N C 174.035 - 247 N CA 53.158 - 247 N CB 37.160 - 247 N N 127.255 - 248 V HN 7.341 - 248 V C 174.858 - 248 V CA 59.262 - 248 V CB 34.924 - 248 V N 117.457 - 249 R HN 9.304 - 249 R C 175.607 - 249 R CA 56.213 - 249 R CB 29.878 - 249 R N 124.523 - 250 L HN 8.296 - 250 L C 175.980 - 250 L CA 54.656 - 250 L CB 44.007 - 250 L N 129.739 - -S2 -2 0.466337473579 L -3 0.551837534189 A -4 0.773137086267 K -5 0.862489393987 R -6 0.895835844032 I -7 0.894296069395 I -8 0.895136715941 A -9 0.881359979139 C -10 0.885753987628 L -11 0.882656145388 D -12 0.893309920945 V -13 0.864468785285 K -14 0.852218156698 D -15 0.816490046732 G -16 0.816884162428 R -17 0.799670983622 V -18 0.809382223357 V -28 0.718006890758 D -29 0.743098689095 S -30 0.768974366241 G -31 0.799544418619 D -32 0.835236609044 P -33 0.871366271789 V -34 0.892101836365 E -35 0.889993165918 L -36 0.89576032626 G -37 0.903279507535 K -38 0.907690696078 F -39 0.901797305865 Y -40 0.884922960437 S -41 0.870240720011 E -42 0.857185124472 I -43 0.867511302675 G -44 0.889359521537 I -45 0.915054133557 D -46 0.920991255102 E -47 0.908481243062 L -48 0.886168865574 V -49 0.874344322128 F -50 0.862832510208 L -51 0.847606816593 D -52 0.774756677641 I -62 0.880655391623 M -63 0.889270584518 L -64 0.895513048308 E -65 0.899629513555 L -66 0.90628708711 V -67 0.913022549135 E -68 0.90965385598 K -69 0.901308513004 V -70 0.882476692222 A -71 0.857163218786 E -72 0.81780401252 Q -73 0.793880911223 I -74 0.786039821309 D -75 0.817865472977 I -76 0.841454327394 P -77 0.877394721046 F -78 0.878377797629 T -79 0.889950470483 V -80 0.860307477982 G -81 0.806302904854 G -82 0.746401165246 G -83 0.733612429876 I -84 0.765092257573 H -85 0.830033633814 D -86 0.879758914915 F -87 0.911152999379 E -88 0.908793641958 T -89 0.896889394601 A -90 0.886820030191 S -91 0.895566498811 E -92 0.90181912208 L -93 0.902684612355 I -94 0.87801438214 L -95 0.844402670632 R -96 0.840551583908 G -97 0.859666841126 A -98 0.904706053795 D -99 0.917426104416 K -100 0.916535977865 V -101 0.883817217197 S -102 0.871001509383 I -103 0.861120520985 N -104 0.879903388454 T -105 0.881992612958 A -106 0.888461893026 A -107 0.883371608311 V -108 0.876004046229 E -109 0.863721770285 N -110 0.857099695707 P -111 0.860881910455 S -112 0.870691746778 L -113 0.885446686039 I -114 0.900248892355 T -115 0.90969235439 Q -116 0.907467006147 I -117 0.897398324708 A -118 0.876203074991 Q -119 0.857560308573 T -120 0.842108309479 F -121 0.843592789812 G -122 0.843924743271 S -123 0.833487128091 Q -124 0.822145206311 A -125 0.805936615983 V -126 0.812874233722 V -127 0.82291329064 V -128 0.849228356994 A -129 0.869943113434 I -130 0.883270524715 D -131 0.885981362292 A -132 0.862760653811 K -133 0.835980303431 R -134 0.813242718685 V -135 0.815054226083 D -136 0.793767093947 G -137 0.788990692923 E -138 0.765025150886 F -139 0.798320773329 M -140 0.816779976963 V -141 0.858892882707 F -142 0.853850720294 T -143 0.840498376458 Y -144 0.795690906822 S -145 0.772940250258 G -146 0.766870695528 K -147 0.794784255508 K -148 0.801698517074 N -149 0.783293917734 T -150 0.732107924579 G -151 0.723089751086 I -152 0.744417046256 L -153 0.819382648593 L -154 0.866906883193 R -155 0.900063593482 D -156 0.892580023577 W -157 0.899180661444 V -158 0.904340714119 V -159 0.920043741049 E -160 0.924418656542 V -161 0.914867768742 E -162 0.872193120715 K -163 0.821613332808 R -164 0.790867161738 G -165 0.804880269403 A -166 0.83621016587 G -167 0.870220585223 E -168 0.88515903068 I -169 0.893997793493 L -170 0.899816402014 L -171 0.897066536549 T -172 0.906119269772 S -173 0.909350123117 I -174 0.920933197174 D -175 0.906141129515 R -176 0.87774400465 D -177 0.81252033946 G -178 0.780894481266 T -179 0.778820831321 K -180 0.808007158373 S -181 0.822860216003 G -182 0.826293322769 Y -183 0.848970188946 D -184 0.878430948954 T -185 0.899252560473 E -186 0.901582242666 M -187 0.895693733282 I -188 0.888571732949 R -189 0.876708176689 F -190 0.860190364416 V -191 0.84037555198 R -192 0.837360983934 P -193 0.844552532533 L -194 0.851839378325 T -195 0.8147746471 T -196 0.797472568944 L -197 0.803043740446 P -198 0.837729415102 I -199 0.850658539296 I -200 0.842821623818 A -201 0.833939668901 S -202 0.831050950344 G -203 0.837313710697 G -204 0.855998986677 A -205 0.881513219683 G -206 0.904181018589 K -207 0.923409913367 M -208 0.927163393102 E -209 0.925358713913 H -210 0.913771329206 F -211 0.911237415058 L -212 0.9130732413 E -213 0.915395094987 A -214 0.902918021022 F -215 0.875471722788 L -216 0.836890248642 A -217 0.828411130101 G -218 0.837317474438 A -219 0.87300613768 D -220 0.887377961863 A -221 0.893784620765 A -222 0.875817617963 L -223 0.867079047603 A -224 0.861921484979 A -225 0.882722563838 S -226 0.897865367156 V -227 0.911046176454 F -228 0.903333283252 H -229 0.888717745435 F -230 0.874895065341 R -231 0.865720503796 E -232 0.871010560848 I -233 0.881946468479 D -234 0.901036650873 V -235 0.907694731973 R -236 0.908794998762 E -237 0.905351762761 L -238 0.909757030021 K -239 0.910065114292 E -240 0.909322669405 Y -241 0.900969032277 L -242 0.888033826078 K -243 0.837917398419 K -245 0.705528313151 G -246 0.721870983109 V -247 0.767862960861 N -248 0.832880483831 V -249 0.803431457352 R -250 0.790751998172 L - -pH -6.80 diff --git a/train_model/shifts/15744.tab b/train_model/shifts/15744.tab deleted file mode 100644 index 496f916..0000000 --- a/train_model/shifts/15744.tab +++ /dev/null @@ -1,1458 +0,0 @@ -REMARK 31 S HN 8.326 88.543 47.938 -REMARK 31 S CA 58.387 88.543 47.938 -REMARK 31 S CB 63.642 88.543 47.938 -REMARK 31 S N 116.283 88.543 47.938 -REMARK 88 E HN 8.062 82.660 47.938 -REMARK 88 E CA 58.897 82.660 47.938 -REMARK 88 E CB 29.064 82.660 47.938 -REMARK 88 E N 117.597 82.660 47.938 -REMARK 89 E HN 7.539 95.747 47.938 -REMARK 89 E CA 58.094 95.747 47.938 -REMARK 89 E CB 29.395 95.747 47.938 -REMARK 89 E N 117.791 95.747 47.938 -REMARK 90 Q HN 7.469 99.703 47.938 -REMARK 90 Q CA 55.876 99.703 47.938 -REMARK 90 Q CB 29.075 99.703 47.938 -REMARK 90 Q N 116.318 99.703 47.938 -REMARK 91 L HN 7.487 99.370 47.938 -REMARK 91 L CA 55.160 99.370 47.938 -REMARK 91 L CB 41.675 99.370 47.938 -REMARK 91 L N 120.580 99.370 47.938 -REMARK 92 T HN 7.874 93.777 47.938 -REMARK 92 T CA 62.073 93.777 47.938 -REMARK 92 T CB 69.005 93.777 47.938 -REMARK 92 T N 117.720 93.777 47.938 -REMARK 100 A HN 8.349 89.843 47.938 -REMARK 100 A CA 55.220 89.843 47.938 -REMARK 100 A CB 17.781 89.843 47.938 -REMARK 100 A N 121.178 89.843 47.938 -REMARK 101 R HN 7.564 86.187 47.938 -REMARK 101 R CA 59.280 86.187 47.938 -REMARK 101 R CB 29.968 86.187 47.938 -REMARK 101 R N 119.596 86.187 47.938 -REMARK 102 L HN 8.247 96.447 47.938 -REMARK 102 L CA 57.766 96.447 47.938 -REMARK 102 L CB 41.131 96.447 47.938 -REMARK 102 L N 118.769 96.447 47.938 -REMARK 103 S HN 8.356 82.213 47.938 -REMARK 103 S CA 61.635 82.213 47.938 -REMARK 103 S CB 63.020 82.213 47.938 -REMARK 103 S N 114.276 82.213 47.938 -REMARK 172 Q HN 8.158 87.807 47.938 -REMARK 172 Q CA 57.802 87.807 47.938 -REMARK 172 Q CB 28.775 87.807 47.938 -REMARK 172 Q N 117.122 87.807 47.938 -REMARK 173 A HN 7.839 99.910 47.938 -REMARK 173 A CA 53.818 99.910 47.938 -REMARK 173 A CB 18.301 99.910 47.938 -REMARK 173 A N 121.511 99.910 47.938 - -DATA SEQUENCE MHHHHHHHHK VEQAVETEPE PELRQQTEWQ SGQRWELALG RFWDYLRWVQ -DATA SEQUENCE TLSEQVQEEL LSSQVTQELR ALMDETMKEL KAYKSELEEQ LTPVAEETRA -DATA SEQUENCE RLSKELQAAQ ARLGADMEDV CGRLVQYRGE VQAMLGQSTE ELRVRLASHL -DATA SEQUENCE RKLRKRLLRD ADDLQKRLAV YQAGAREGAE RGLSAIRERL GPLVEQGRVR -DATA SEQUENCE AATVGSLAGQ PLQERAQAWG ERLRARMEEM GSRTRDRLDE VKEQVAEVRA -DATA SEQUENCE KLEEQAQQIR LQAEAAQARL KSRFEPLAED MQRQWAGQVE KVQAAEGTSA -DATA SEQUENCE APVPSDNH - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 11 V CA 62.691 - 11 V CB 32.800 - 12 E HN 8.322 - 12 E CA 56.718 - 12 E CB 30.168 - 12 E N 124.341 - 13 Q HN 8.306 - 13 Q CA 56.608 - 13 Q CB 29.913 - 13 Q N 121.323 - 14 A HN 8.232 - 14 A CA 52.637 - 14 A CB 19.139 - 14 A N 125.989 - 15 V HN 8.000 - 15 V CA 62.270 - 15 V CB 32.995 - 15 V N 119.360 - 16 E HN 8.402 - 16 E CA 56.570 - 16 E CB 30.194 - 16 E N 124.846 - 17 T HN 8.099 - 17 T CA 61.605 - 17 T CB 69.892 - 17 T N 115.147 - 18 E HN 8.297 - 18 E CA 54.374 - 18 E CB 30.008 - 18 E N 124.767 - 19 P CA 62.902 - 19 P CB 32.146 - 20 E HN 8.415 - 20 E CA 54.591 - 20 E CB 29.547 - 20 E N 122.221 - 21 P CA 63.602 - 21 P CB 31.999 - 22 E HN 8.466 - 22 E CA 56.840 - 22 E CB 30.114 - 22 E N 120.121 - 23 L HN 7.972 - 23 L CA 55.538 - 23 L CB 42.050 - 23 L N 123.093 - 24 R HN 8.091 - 24 R CA 56.642 - 24 R CB 30.181 - 24 R N 121.593 - 25 Q HN 8.197 - 25 Q CA 56.369 - 25 Q CB 30.341 - 25 Q N 122.814 - 26 Q HN 7.933 - 26 Q CA 56.221 - 26 Q CB 28.913 - 26 Q N 120.539 - 27 T HN 7.936 - 27 T CA 62.415 - 27 T CB 69.486 - 27 T N 114.438 - 28 E HN 8.253 - 28 E CA 56.954 - 28 E CB 29.894 - 28 E N 122.390 - 29 W HN 7.850 - 29 W CA 56.506 - 29 W CB 28.411 - 29 W N 120.988 - 30 Q HN 7.930 - 30 Q CA 56.765 - 30 Q CB 30.181 - 30 Q N 120.552 - 32 G HN 8.000 - 32 G CA 44.394 - 32 G N 110.447 - 33 Q HN 8.074 - 33 Q CA 55.008 - 33 Q CB 28.570 - 33 Q N 118.482 - 34 R HN 8.468 - 34 R CA 60.710 - 34 R CB 29.433 - 34 R N 121.286 - 35 W HN 9.222 - 35 W CA 59.753 - 35 W CB 26.739 - 35 W N 119.555 - 36 E HN 5.972 - 36 E CA 58.500 - 36 E CB 28.802 - 36 E N 122.416 - 37 L HN 7.535 - 37 L CA 57.432 - 37 L CB 41.230 - 37 L N 120.669 - 38 A HN 7.540 - 38 A CA 55.654 - 38 A CB 17.523 - 38 A N 123.143 - 39 L HN 8.232 - 39 L CA 57.574 - 39 L CB 40.552 - 39 L N 122.170 - 40 G HN 8.345 - 40 G CA 46.495 - 40 G N 106.953 - 41 R HN 7.790 - 41 R CA 59.984 - 41 R CB 30.488 - 41 R N 121.806 - 42 F HN 8.096 - 42 F CA 62.143 - 42 F CB 38.831 - 42 F N 123.189 - 43 W HN 9.455 - 43 W CA 60.423 - 43 W CB 29.287 - 43 W N 119.949 - 44 D HN 8.971 - 44 D CA 57.559 - 44 D CB 40.456 - 44 D N 120.722 - 45 Y HN 8.055 - 45 Y CA 61.503 - 45 Y CB 38.202 - 45 Y N 124.115 - 46 L HN 8.291 - 46 L CA 54.653 - 46 L CB 41.541 - 46 L N 119.080 - 47 R HN 7.970 - 47 R CA 59.447 - 47 R CB 32.655 - 47 R N 120.040 - 48 W HN 7.392 - 48 W CA 60.176 - 48 W CB 30.216 - 48 W N 120.985 - 49 V HN 8.246 - 49 V CA 66.398 - 49 V CB 30.834 - 49 V N 121.139 - 50 Q CA 55.005 - 50 Q CB 29.082 - 51 T HN 7.448 - 51 T CA 59.201 - 51 T CB 70.210 - 51 T N 115.559 - 52 L HN 8.194 - 52 L CA 56.288 - 52 L CB 42.250 - 52 L N 120.901 - 53 S HN 8.045 - 53 S CA 58.524 - 53 S CB 63.702 - 53 S N 115.573 - 54 E HN 8.213 - 54 E CA 55.312 - 54 E CB 29.834 - 54 E N 124.061 - 55 Q HN 8.018 - 55 Q CA 57.983 - 55 Q CB 29.277 - 55 Q N 119.281 - 56 V HN 8.089 - 56 V CA 63.129 - 56 V CB 32.721 - 56 V N 121.258 - 57 Q HN 8.240 - 57 Q CA 55.751 - 57 Q CB 29.290 - 57 Q N 121.428 - 58 E HN 7.970 - 58 E CA 57.016 - 58 E CB 29.998 - 58 E N 120.136 - 59 E HN 8.154 - 59 E CA 57.085 - 59 E CB 30.186 - 59 E N 121.541 - 60 L HN 8.234 - 60 L CA 56.413 - 60 L CB 41.843 - 60 L N 121.456 - 61 L HN 7.656 - 61 L CA 56.460 - 61 L CB 43.175 - 61 L N 118.491 - 62 S HN 7.899 - 62 S CA 57.982 - 62 S CB 64.613 - 62 S N 115.021 - 63 S HN 8.199 - 63 S CA 58.477 - 63 S CB 64.234 - 63 S N 116.028 - 64 Q HN 8.317 - 64 Q CA 59.636 - 64 Q CB 28.738 - 64 Q N 122.940 - 65 V HN 7.629 - 65 V CA 65.359 - 65 V CB 32.079 - 65 V N 117.407 - 66 T HN 7.615 - 66 T CA 65.599 - 66 T CB 67.528 - 66 T N 108.924 - 67 Q HN 7.948 - 67 Q CA 59.426 - 67 Q CB 28.618 - 67 Q N 122.224 - 68 E HN 8.240 - 68 E CA 57.223 - 68 E CB 29.868 - 68 E N 121.488 - 69 L HN 8.097 - 69 L CA 58.137 - 69 L CB 42.076 - 69 L N 121.374 - 70 R HN 8.120 - 70 R CA 58.871 - 70 R CB 29.356 - 70 R N 118.837 - 71 A HN 7.880 - 71 A CA 54.311 - 71 A CB 17.702 - 71 A N 121.938 - 72 L HN 8.195 - 72 L CA 57.579 - 72 L CB 43.122 - 72 L N 119.542 - 73 M HN 8.875 - 73 M CA 59.215 - 73 M CB 32.592 - 73 M N 125.898 - 74 D HN 8.810 - 74 D CA 57.550 - 74 D CB 39.833 - 74 D N 121.534 - 75 E HN 8.141 - 75 E CA 59.746 - 75 E CB 29.918 - 75 E N 120.113 - 76 T HN 7.765 - 76 T CA 68.073 - 76 T CB 71.824 - 76 T N 116.256 - 77 M HN 8.197 - 77 M CA 56.841 - 77 M CB 34.289 - 77 M N 117.584 - 78 K HN 8.325 - 78 K CA 60.268 - 78 K CB 32.113 - 78 K N 122.238 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-114 0.876704194452 G -115 0.88269695112 A -116 0.898124343176 D -117 0.917058594313 M -118 0.922514398575 E -119 0.929942321579 D -120 0.930453649638 V -121 0.92494795952 C -122 0.889540944589 G -123 0.87339884646 R -124 0.8724311511 L -125 0.892416274094 V -126 0.899509181201 Q -127 0.893948834082 Y -128 0.893831205514 R -129 0.888589206224 G -130 0.895056645485 E -131 0.890134981679 V -132 0.880618843641 Q -133 0.851671264492 A -134 0.818739609692 M -135 0.7968968653 L -136 0.768401652976 G -137 0.752534092617 Q -138 0.760315832464 S -139 0.804135277303 T -140 0.861560446501 E -141 0.887850790934 E -142 0.89165835628 L -143 0.888737559114 R -144 0.890769301089 V -145 0.894063841101 R -146 0.891494118109 L -147 0.897154312257 A -148 0.903884493761 S -149 0.917919833398 H -150 0.921613385063 L -151 0.919883290102 R -152 0.911594753802 K -153 0.906118255742 L -154 0.91000530071 R -155 0.909364380573 K -156 0.897775034871 R -157 0.87840356522 L -158 0.872656677318 L -159 0.880761186687 R -160 0.899388253898 D -161 0.916748594193 A -162 0.928560022286 D -163 0.930566020044 D -164 0.919582780613 L -165 0.910047001018 Q -166 0.896469565629 K -167 0.886851635891 R -168 0.876791070679 L -169 0.873040574733 A -170 0.864354350673 V -171 0.843396921001 Y -174 0.593451241754 G -175 0.568773239995 A -176 0.540194474009 R -177 0.537914221595 E -178 0.490864889942 G -179 0.455974602725 A -180 0.447623427262 E -181 0.408882245393 R -182 0.408940522201 G -183 0.389427644306 L -184 0.420168910111 S -185 0.42994448644 A -186 0.47564422015 I -187 0.562457553841 R -188 0.650059880906 E -189 0.709546572474 R -190 0.579949084952 L -191 0.495726385396 G -192 0.406400185519 P -193 0.401470174151 L -194 0.386269340351 V -195 0.412813722556 E -196 0.459609537759 Q -197 0.522409602398 G -198 0.604753323094 R -199 0.672438647101 V -200 0.747412286058 R -201 0.714212854289 A -202 0.569026270037 A -203 0.463232245261 T -204 0.488253764337 V -205 0.595395915864 G -206 0.735959540297 S -207 0.615820682384 L -208 0.565115648857 A -209 0.532083180224 G -210 0.537663708453 Q -211 0.418351769054 P -212 0.373217886411 L -213 0.3820239729 Q -214 0.474943048839 E -215 0.443619207055 R -216 0.371642237108 A -217 0.308461166003 Q -218 0.304312186715 A -219 0.331045834384 W -220 0.39302690702 G -221 0.471878646738 E -222 0.610470251288 R -223 0.742159281874 L -224 0.874324962003 R -225 0.829162231682 A -226 0.745480003195 R -227 0.688331225522 M -228 0.667444640219 E -229 0.650115790437 E -230 0.664736565079 M -231 0.677315059775 G -232 0.718432244677 S -233 0.560103268973 R -234 0.558302460375 T -235 0.557891696035 R -236 0.703239029663 D -237 0.699316469996 R -238 0.704717271932 L -239 0.719629048756 D -240 0.658490901363 E -241 0.592300505676 V -242 0.534536758799 K -243 0.548761947077 E -244 0.573011912867 Q -245 0.620437149564 V -246 0.668566207198 A -247 0.720795877311 E -248 0.746664764751 V -249 0.748312858216 R -250 0.744425464131 A -251 0.728629480208 K -252 0.687661311089 L -253 0.651762342202 E -254 0.65268044953 E -255 0.703410836574 Q -256 0.762958828717 A -257 0.790838480215 Q -258 0.803627921153 Q -259 0.808917667854 I -260 0.813910436425 R -261 0.783976702491 L -262 0.767948220341 Q -263 0.754191075596 A -264 0.77476685408 E -265 0.784531922632 A -266 0.789611494419 A -267 0.770407150479 Q -268 0.730907507952 A -269 0.674458710737 R -270 0.678153602459 L -271 0.692860650747 K -272 0.737256339627 S -273 0.577310869714 R -274 0.55254070212 F -275 0.510280799712 E -276 0.587958402542 P -277 0.519855542721 L -278 0.56168663512 A -279 0.609629442681 E -280 0.738608602302 D -281 0.682910619866 M -282 0.626890325362 Q -283 0.565417189406 R -284 0.539330106439 Q -285 0.516352332223 W -286 0.478892137778 A -287 0.447949428524 G -288 0.411021239309 Q -289 0.398696068706 V -290 0.388530922467 E -291 0.3545318207 K -292 0.317470914033 V -293 0.233316610149 Q -294 0.222057241279 A -295 0.256242548196 A -296 0.361780078803 E -297 0.410415478345 G -298 0.372413226694 T -299 0.358647951838 S -300 0.372178396546 A -301 0.448278156339 A -302 0.489221983013 P -303 0.508788080045 V -304 0.441455482712 P -305 0.386735369326 S -306 0.33145999908 D -307 0.316210048285 N -308 0.305090671784 H - -pH -6.90 diff --git a/train_model/shifts/15760.tab b/train_model/shifts/15760.tab deleted file mode 100644 index fdb6155..0000000 --- a/train_model/shifts/15760.tab +++ /dev/null @@ -1,826 +0,0 @@ -REMARK 3 E HN 9.220 18.427 10.122 -REMARK 3 E HA 4.295 18.427 10.122 -REMARK 3 E CA 56.400 18.427 10.122 -REMARK 3 E CB 30.862 18.427 10.122 -REMARK 3 E CG 35.929 18.427 10.122 -REMARK 3 E N 131.455 18.427 10.122 -REMARK 15 P HA 4.180 17.857 10.122 -REMARK 15 P CA 65.099 17.857 10.122 -REMARK 15 P CB 31.164 17.857 10.122 -REMARK 15 P CG 27.406 17.857 10.122 -REMARK 16 D HN 8.582 17.160 10.122 -REMARK 16 D HA 4.384 17.160 10.122 -REMARK 16 D CA 56.130 17.160 10.122 -REMARK 16 D CB 39.500 17.160 10.122 -REMARK 16 D N 117.125 17.160 10.122 -REMARK 129 E HN 8.530 16.373 10.122 -REMARK 129 E HA 4.076 16.373 10.122 -REMARK 129 E CA 58.320 16.373 10.122 -REMARK 129 E CB 30.900 16.373 10.122 -REMARK 129 E CG 36.512 16.373 10.122 -REMARK 129 E N 133.735 16.373 10.122 - -DATA SEQUENCE RHERDAFDTL FDHAPDKLNV VKKTLITFVN KHLNKLNLEV TELETQFADG -DATA SEQUENCE VYLVLLMGLL EGYFVPLHSF FLTPDSFEQK VLNVSFAFEL MQDGGLEKPK -DATA SEQUENCE PRPEDIVNCD LKSTLRVLYN LFTKYRNVE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 R HN 7.970 - 1 R HA 4.690 - 1 R CA 54.390 - 1 R CB 33.310 - 1 R CG 27.730 - 1 R N 124.025 - 2 H HN 8.140 - 2 H HA 4.940 - 2 H CA 59.000 - 2 H CB 30.650 - 2 H N 122.665 - 4 R HN 8.752 - 4 R HA 4.377 - 4 R CA 56.250 - 4 R CB 31.430 - 4 R CG 27.348 - 4 R N 124.015 - 5 D HN 9.016 - 5 D HA 4.665 - 5 D CA 52.870 - 5 D CB 42.440 - 5 D N 124.245 - 6 A HN 8.485 - 6 A HA 4.075 - 6 A CA 54.920 - 6 A CB 18.680 - 6 A N 123.445 - 7 F HN 8.442 - 7 F HA 3.821 - 7 F CA 61.660 - 7 F CB 38.840 - 7 F N 119.865 - 8 D HN 8.256 - 8 D HA 4.156 - 8 D CA 58.170 - 8 D CB 40.790 - 8 D N 118.825 - 9 T HN 7.741 - 9 T HA 3.886 - 9 T CA 65.770 - 9 T CB 68.650 - 9 T N 113.495 - 10 L HN 7.469 - 10 L HA 3.823 - 10 L CA 57.450 - 10 L CB 42.180 - 10 L CG 25.640 - 10 L N 122.445 - 11 F HN 7.815 - 11 F HA 3.857 - 11 F CA 60.130 - 11 F CB 39.230 - 11 F N 116.085 - 12 D HN 7.878 - 12 D HA 4.397 - 12 D CA 55.440 - 12 D CB 40.820 - 12 D N 117.985 - 13 H HN 7.914 - 13 H HA 4.666 - 13 H CA 55.710 - 13 H CB 30.050 - 13 H N 115.825 - 14 A HN 8.075 - 14 A HA 4.810 - 14 A CA 50.560 - 14 A CB 18.980 - 14 A N 123.895 - 17 K HN 7.672 - 17 K HA 4.110 - 17 K CA 57.850 - 17 K CB 31.930 - 17 K CG 25.000 - 17 K N 120.365 - 18 L HN 7.282 - 18 L HA 3.843 - 18 L CA 57.610 - 18 L CB 40.760 - 18 L CG 28.550 - 18 L N 110.655 - 19 N HN 8.126 - 19 N HA 4.358 - 19 N CA 56.600 - 19 N CB 37.680 - 19 N N 117.555 - 20 V HN 7.492 - 20 V HA 3.699 - 20 V CA 66.400 - 20 V CB 31.450 - 20 V N 120.785 - 21 V HN 7.852 - 21 V HA 3.618 - 21 V CA 66.570 - 21 V CB 31.650 - 21 V N 122.915 - 22 K HN 8.618 - 22 K HA 3.640 - 22 K CA 61.400 - 22 K CB 32.270 - 22 K CG 26.580 - 22 K N 119.415 - 23 K HN 7.617 - 23 K HA 4.004 - 23 K CA 59.730 - 23 K CB 32.000 - 23 K CG 25.122 - 23 K N 118.235 - 24 T HN 8.251 - 24 T HA 3.773 - 24 T CA 66.626 - 24 T CB 68.778 - 24 T N 118.825 - 25 L HN 8.409 - 25 L HA 4.038 - 25 L CA 58.010 - 25 L CB 41.380 - 25 L CG 26.728 - 25 L N 121.535 - 26 I HN 8.588 - 26 I HA 3.726 - 26 I CA 65.780 - 26 I CB 37.770 - 26 I N 122.085 - 27 T HN 8.064 - 27 T HA 3.930 - 27 T CA 67.050 - 27 T CB 68.780 - 27 T N 118.205 - 28 F HN 7.852 - 28 F HA 4.659 - 28 F CA 60.320 - 28 F CB 39.420 - 28 F N 122.695 - 29 V HN 8.791 - 29 V HA 3.456 - 29 V CA 66.010 - 29 V CB 31.200 - 29 V N 113.735 - 30 N HN 8.115 - 30 N HA 4.545 - 30 N CA 56.010 - 30 N CB 38.000 - 30 N N 119.405 - 31 K HN 7.752 - 31 K HA 3.954 - 31 K CA 59.170 - 31 K CB 31.640 - 31 K CG 23.953 - 31 K N 123.285 - 32 H HN 6.310 - 32 H HA 4.321 - 32 H CA 58.120 - 32 H CB 31.740 - 32 H N 114.095 - 33 L HN 9.152 - 33 L HA 3.718 - 33 L CA 58.390 - 33 L CB 40.110 - 33 L CG 25.065 - 33 L N 118.675 - 34 N HN 8.937 - 34 N HA 4.568 - 34 N CA 56.200 - 34 N CB 38.570 - 34 N N 117.255 - 35 K HN 7.987 - 35 K HA 4.017 - 35 K CA 59.550 - 35 K CB 32.420 - 35 K CG 20.760 - 35 K N 121.445 - 36 L HN 7.534 - 36 L HA 4.487 - 36 L CA 52.970 - 36 L CB 41.990 - 36 L CG 31.287 - 36 L N 117.355 - 37 N HN 7.930 - 37 N HA 4.246 - 37 N CA 54.370 - 37 N CB 37.010 - 37 N N 114.015 - 38 L HN 7.291 - 38 L HA 4.600 - 38 L CA 53.120 - 38 L CB 45.140 - 38 L CG 26.020 - 38 L N 118.385 - 39 E HN 8.066 - 39 E HA 4.275 - 39 E CA 55.190 - 39 E CB 32.860 - 39 E CG 35.400 - 39 E N 118.685 - 40 V HN 9.847 - 40 V HA 4.335 - 40 V CA 61.270 - 40 V CB 33.290 - 40 V N 125.895 - 41 T HN 9.720 - 41 T HA 4.430 - 41 T CA 61.390 - 41 T CB 70.170 - 41 T N 117.585 - 42 E HN 8.172 - 42 E HA 4.801 - 42 E CA 55.410 - 42 E CB 31.250 - 42 E CG 35.981 - 42 E N 124.005 - 43 L HN 9.125 - 43 L HA 4.064 - 43 L CA 57.380 - 43 L CB 42.730 - 43 L CG 26.419 - 43 L N 125.225 - 44 E HN 9.708 - 44 E HA 3.944 - 44 E CA 60.350 - 44 E CB 29.830 - 44 E CG 38.101 - 44 E N 115.745 - 45 T HN 7.626 - 45 T HA 4.978 - 45 T CA 62.300 - 45 T CB 71.290 - 45 T N 102.975 - 46 Q HN 7.401 - 46 Q HA 3.958 - 46 Q CA 59.420 - 46 Q CB 28.700 - 46 Q CG 36.250 - 46 Q N 118.055 - 47 F HN 9.788 - 47 F HA 4.845 - 47 F CA 58.980 - 47 F CB 38.920 - 47 F N 117.095 - 48 A HN 6.992 - 48 A HA 3.986 - 48 A CA 55.220 - 48 A CB 20.770 - 48 A N 124.835 - 49 D HN 7.533 - 49 D HA 4.283 - 49 D CA 52.860 - 49 D CB 40.110 - 49 D N 108.535 - 50 G HN 7.537 - 50 G HA2 3.468 - 50 G HA3 4.106 - 50 G CA 48.380 - 50 G N 104.675 - 51 V HN 8.056 - 51 V HA 3.372 - 51 V CA 67.810 - 51 V CB 32.200 - 51 V N 121.465 - 52 Y HN 8.990 - 52 Y HA 4.840 - 52 Y CA 58.310 - 52 Y CB 35.750 - 52 Y N 116.095 - 53 L HN 8.542 - 53 L HA 4.064 - 53 L CA 58.320 - 53 L CB 42.630 - 53 L CG 25.340 - 53 L N 119.145 - 54 V HN 7.446 - 54 V HA 3.020 - 54 V CA 67.700 - 54 V CB 31.660 - 54 V N 119.145 - 55 L HN 8.124 - 55 L HA 3.767 - 55 L CA 57.310 - 55 L CB 41.620 - 55 L CG 25.779 - 55 L N 115.935 - 56 L HN 8.820 - 56 L HA 3.768 - 56 L CA 57.750 - 56 L CB 42.300 - 56 L CG 26.321 - 56 L N 119.445 - 57 M HN 7.439 - 57 M HA 4.335 - 57 M CA 55.630 - 57 M CB 28.190 - 57 M CG 31.181 - 57 M N 116.405 - 58 G HN 7.516 - 58 G HA2 3.201 - 58 G HA3 3.592 - 58 G CA 47.840 - 58 G N 105.085 - 59 L HN 7.517 - 59 L HA 3.907 - 59 L CA 57.480 - 59 L CB 42.360 - 59 L CG 25.999 - 59 L N 122.035 - 60 L HN 8.298 - 60 L HA 3.539 - 60 L CA 57.185 - 60 L CB 40.197 - 60 L CG 25.560 - 60 L N 119.875 - 61 E HN 7.485 - 61 E HA 4.126 - 61 E CA 55.970 - 61 E CB 31.270 - 61 E CG 35.196 - 61 E N 114.715 - 62 G HN 7.489 - 62 G HA2 3.724 - 62 G HA3 3.918 - 62 G CA 46.840 - 62 G N 110.145 - 63 Y HN 8.175 - 63 Y HA 4.763 - 63 Y CA 55.260 - 63 Y CB 40.140 - 63 Y N 118.485 - 64 F HN 8.506 - 64 F HA 4.637 - 64 F CA 56.360 - 64 F CB 39.320 - 64 F N 121.955 - 65 V HN 8.370 - 65 V HA 4.067 - 65 V CA 60.320 - 65 V CB 31.800 - 65 V N 129.615 - 66 P HA 4.344 - 66 P CA 62.993 - 66 P CB 31.984 - 66 P CG 27.573 - 67 L HN 8.376 - 67 L HA 3.831 - 67 L CA 56.790 - 67 L CB 41.390 - 67 L CG 25.187 - 67 L N 122.965 - 68 H HN 7.555 - 68 H HA 4.415 - 68 H CA 56.140 - 68 H CB 28.990 - 68 H N 110.715 - 69 S HN 7.579 - 69 S HA 4.001 - 69 S CA 59.380 - 69 S CB 64.050 - 69 S N 116.425 - 70 F HN 7.203 - 70 F HA 4.296 - 70 F CA 54.780 - 70 F CB 38.100 - 70 F N 117.565 - 71 F HN 9.486 - 71 F HA 4.356 - 71 F CA 56.790 - 71 F CB 38.760 - 71 F N 119.685 - 72 L HN 7.320 - 72 L HA 3.960 - 72 L CA 57.261 - 72 L CB 42.526 - 72 L CG 28.491 - 72 L N 120.845 - 73 T HN 8.244 - 73 T HA 4.598 - 73 T CA 56.380 - 73 T CB 69.210 - 73 T N 106.855 - 74 P HA 4.620 - 74 P CA 62.508 - 74 P CB 31.577 - 74 P CG 28.446 - 75 D HN 8.588 - 75 D HA 4.630 - 75 D CA 53.490 - 75 D CB 42.070 - 75 D N 122.085 - 76 S HN 7.282 - 76 S HA 4.682 - 76 S CA 56.020 - 76 S CB 66.550 - 76 S N 110.655 - 77 F HN 9.119 - 77 F HA 3.966 - 77 F CA 62.240 - 77 F CB 39.220 - 77 F N 123.895 - 78 E HN 9.050 - 78 E HA 3.754 - 78 E CA 60.660 - 78 E CB 29.020 - 78 E CG 37.279 - 78 E N 117.255 - 79 Q HN 7.530 - 79 Q HA 3.571 - 79 Q CA 59.200 - 79 Q CB 28.810 - 79 Q CG 33.370 - 79 Q N 118.415 - 80 K HN 7.374 - 80 K HA 3.879 - 80 K CA 60.170 - 80 K CB 32.620 - 80 K CG 23.986 - 80 K N 119.915 - 81 V HN 8.175 - 81 V HA 2.973 - 81 V CA 66.850 - 81 V CB 31.430 - 81 V N 118.985 - 82 L HN 8.034 - 82 L HA 4.033 - 82 L CA 58.610 - 82 L CB 40.860 - 82 L CG 27.591 - 82 L N 122.765 - 83 N HN 8.172 - 83 N HA 3.776 - 83 N CA 55.960 - 83 N CB 38.460 - 83 N N 121.155 - 84 V HN 8.208 - 84 V HA 3.187 - 84 V CA 67.410 - 84 V CB 31.460 - 84 V N 119.805 - 85 S HN 8.796 - 85 S HA 4.022 - 85 S CA 62.720 - 85 S CB 68.520 - 85 S N 114.785 - 86 F HN 8.520 - 86 F HA 4.683 - 86 F CA 59.610 - 86 F CB 38.600 - 86 F N 124.675 - 87 A HN 8.555 - 87 A HA 3.654 - 87 A CA 55.840 - 87 A CB 17.390 - 87 A N 122.085 - 88 F HN 8.898 - 88 F HA 4.760 - 88 F CA 57.530 - 88 F CB 36.580 - 88 F N 117.865 - 89 E HN 8.225 - 89 E HA 4.036 - 89 E CA 60.160 - 89 E CB 28.930 - 89 E CG 35.913 - 89 E N 125.215 - 90 L HN 8.393 - 90 L HA 3.926 - 90 L CA 57.660 - 90 L CB 40.710 - 90 L N 120.225 - 91 M HN 8.440 - 91 M HA 3.915 - 91 M CA 60.070 - 91 M CB 31.460 - 91 M CG 34.197 - 91 M N 119.255 - 92 Q HN 7.785 - 92 Q HA 4.709 - 92 Q CA 58.420 - 92 Q CB 29.920 - 92 Q CG 35.461 - 92 Q N 121.185 - 93 D HN 8.888 - 93 D HA 4.363 - 93 D CA 57.210 - 93 D CB 40.000 - 93 D N 124.525 - 94 G HN 7.516 - 94 G HA2 3.538 - 94 G HA3 4.245 - 94 G CA 45.270 - 94 G N 105.085 - 95 G HN 7.733 - 95 G HA2 3.585 - 95 G HA3 4.367 - 95 G CA 44.760 - 95 G N 106.365 - 96 L HN 7.634 - 96 L HA 4.184 - 96 L CA 55.250 - 96 L CB 42.090 - 96 L CG 27.591 - 96 L N 122.955 - 97 E HN 8.172 - 97 E HA 4.280 - 97 E CA 56.630 - 97 E CB 30.080 - 97 E CG 36.456 - 97 E N 121.155 - 98 K HN 8.423 - 98 K HA 3.768 - 98 K CA 55.510 - 98 K CB 32.950 - 98 K CG 23.737 - 98 K N 124.595 - 99 P HA 4.270 - 99 P CA 62.862 - 99 P CB 32.015 - 99 P CG 27.860 - 100 K HN 8.913 - 100 K HA 4.133 - 100 K CA 58.908 - 100 K CB 31.536 - 100 K CG 25.770 - 100 K N 123.195 - 101 P HA 4.480 - 101 P CA 63.336 - 101 P CB 31.357 - 101 P CG 28.385 - 102 R HN 8.495 - 102 R HA 4.608 - 102 R CA 54.500 - 102 R CB 28.920 - 102 R CG 27.120 - 102 R N 120.855 - 103 P HA 3.887 - 103 P CA 65.761 - 103 P CB 31.937 - 103 P CG 28.095 - 104 E HN 10.199 - 104 E HA 3.620 - 104 E CA 60.920 - 104 E CB 28.790 - 104 E CG 37.419 - 104 E N 116.285 - 105 D HN 7.784 - 105 D HA 4.468 - 105 D CA 57.890 - 105 D CB 40.590 - 105 D N 118.665 - 106 I HN 7.088 - 106 I HA 3.790 - 106 I CA 61.680 - 106 I CB 36.080 - 106 I N 117.835 - 107 V HN 7.407 - 107 V HA 4.612 - 107 V CA 64.820 - 107 V CB 31.260 - 107 V N 124.305 - 108 N HN 8.226 - 108 N HA 4.860 - 108 N CA 53.100 - 108 N CB 37.760 - 108 N N 114.275 - 109 C HN 8.138 - 109 C HA 4.240 - 109 C CA 60.200 - 109 C CB 24.730 - 109 C N 114.065 - 110 D HN 8.175 - 110 D HA 4.690 - 110 D CA 55.261 - 110 D CB 42.066 - 110 D N 118.485 - 111 L HN 9.245 - 111 L HA 4.169 - 111 L CA 58.850 - 111 L CB 41.870 - 111 L CG 25.863 - 111 L N 136.355 - 112 K HN 8.850 - 112 K HA 3.428 - 112 K CA 61.220 - 112 K CB 31.430 - 112 K CG 25.720 - 112 K N 119.985 - 113 S HN 7.912 - 113 S HA 4.862 - 113 S CA 63.080 - 113 S CB 65.806 - 113 S N 114.405 - 114 T HN 7.920 - 114 T HA 3.490 - 114 T CA 67.390 - 114 T CB 68.500 - 114 T N 119.285 - 115 L HN 8.847 - 115 L HA 3.758 - 115 L CA 58.030 - 115 L CB 41.290 - 115 L CG 33.664 - 115 L N 119.045 - 116 R HN 8.104 - 116 R HA 4.335 - 116 R CA 59.700 - 116 R CB 30.390 - 116 R CG 26.321 - 116 R N 120.335 - 117 V HN 7.439 - 117 V HA 3.571 - 117 V CA 65.600 - 117 V CB 31.990 - 117 V N 116.405 - 118 L HN 7.920 - 118 L HA 3.922 - 118 L CA 57.760 - 118 L CB 43.290 - 118 L N 119.285 - 119 Y HN 9.394 - 119 Y HA 4.030 - 119 Y CA 62.300 - 119 Y CB 38.800 - 119 Y N 122.545 - 120 N HN 8.064 - 120 N HA 4.449 - 120 N CA 55.260 - 120 N CB 37.338 - 120 N N 118.205 - 121 L HN 7.375 - 121 L HA 4.253 - 121 L CA 57.700 - 121 L CB 42.080 - 121 L CG 29.373 - 121 L N 119.245 - 122 F HN 8.328 - 122 F HA 2.662 - 122 F CA 60.320 - 122 F CB 38.810 - 122 F N 122.555 - 123 T HN 8.106 - 123 T HA 3.110 - 123 T CA 65.650 - 123 T CB 68.420 - 123 T N 110.495 - 124 K HN 6.835 - 124 K HA 3.897 - 124 K CA 58.500 - 124 K CB 33.220 - 124 K CG 24.440 - 124 K N 119.775 - 125 Y HN 8.351 - 125 Y HA 4.683 - 125 Y CA 58.790 - 125 Y CB 38.530 - 125 Y N 115.025 - 126 R HN 7.370 - 126 R HA 3.785 - 126 R CA 59.160 - 126 R CB 29.470 - 126 R CG 24.832 - 126 R N 121.605 - 127 N HN 8.573 - 127 N HA 4.872 - 127 N CA 53.140 - 127 N CB 38.730 - 127 N N 115.545 - 128 V HN 7.740 - 128 V HA 3.955 - 128 V CA 63.990 - 128 V CB 32.260 - 128 V N 122.445 - -S2 -1 0.519379663951 R -2 0.532033783365 H -4 0.620508234245 R -5 0.707692118873 D -6 0.786779732226 A -7 0.887383557759 F -8 0.912387050357 D -9 0.906397243324 T -10 0.892546207485 L -11 0.86875286998 F -12 0.818269677124 D -13 0.73150759115 H -14 0.689414268042 A -17 0.803559981696 K -18 0.874294844327 L -19 0.895820021283 N -20 0.908637551026 V -21 0.912645338443 V -22 0.922538474427 K -23 0.917889097403 K -24 0.914389346077 T -25 0.90553662358 L -26 0.900793980893 I -27 0.897696641754 T -28 0.886716088088 F -29 0.884659251246 V -30 0.878671653939 N -31 0.890319531733 K -32 0.896724608764 H -33 0.896841581035 L -34 0.878737203595 N -35 0.863980417784 K -36 0.861232921012 L -37 0.856810734992 N -38 0.846652825496 L -39 0.799016726332 E -40 0.775528537131 V -41 0.751829810709 T -42 0.792378440018 E -43 0.832257138422 L -44 0.888159102236 E -45 0.891193151748 T -46 0.884634483591 Q -47 0.865370513225 F -48 0.863236332634 A -49 0.872624666648 D -50 0.889498261638 G -51 0.899066829217 V -52 0.899976880222 Y -53 0.905585023333 L -54 0.912483393908 V -55 0.899735480628 L -56 0.885570245261 L -57 0.867598176635 M -58 0.87423408111 G -59 0.864775399578 L -60 0.847862752012 L -61 0.8167087683 E -62 0.795341087533 G -63 0.778977227357 Y -64 0.725203036066 F -65 0.702725539723 V -66 0.702162215051 P -67 0.753433817094 L -68 0.798756113563 H -69 0.823545920552 S -70 0.844869999177 F -71 0.847470825062 F -72 0.851983273471 L -73 0.837588332511 T -74 0.827519732726 P -75 0.837548057555 D -76 0.871954565155 S -77 0.908642143278 F -78 0.922829284509 E -79 0.924784532772 Q -80 0.922979442004 K -81 0.923752212688 V -82 0.92118298219 L -83 0.92403979924 N -84 0.918198692679 V -85 0.909332605201 S -86 0.87878765589 F -87 0.869779263506 A -88 0.85716615331 F -89 0.875945670754 E -90 0.877222388187 L -91 0.893627770756 M -92 0.883178391482 Q -93 0.870289352065 D -94 0.800362757399 G -95 0.718989599284 G -96 0.667050855673 L -97 0.657289279475 E -98 0.716359898136 K -99 0.749591278773 P -100 0.778220718693 K -101 0.741754161126 P -102 0.778026511388 R -103 0.829942407186 P -104 0.906367392594 E -105 0.902713811392 D -106 0.863027237537 I -107 0.836488588972 V -108 0.817355565852 N -109 0.839436063997 C -110 0.866704536797 D -111 0.90593020924 L -112 0.92761048342 K -113 0.933320670307 S -114 0.929959968777 T -115 0.912731889835 L -116 0.896162047957 R -117 0.890526935273 V -118 0.887526510421 L -119 0.878810284663 Y -120 0.877796140257 N -121 0.89310386209 L -122 0.919842658255 F -123 0.916283450202 T -124 0.886657823484 K -125 0.840789309002 Y -126 0.811989108081 R -127 0.752511299432 N -128 0.732279001321 V - -pH -7.20 diff --git a/train_model/shifts/15764.tab b/train_model/shifts/15764.tab deleted file mode 100644 index 205b256..0000000 --- a/train_model/shifts/15764.tab +++ /dev/null @@ -1,741 +0,0 @@ -REMARK 119 S HN 8.078 82.110 42.698 -REMARK 119 S N 122.326 82.110 42.698 -REMARK 120 A C 177.200 71.397 42.698 -REMARK 120 A CA 52.650 71.397 42.698 -REMARK 138 D CA 54.610 70.293 42.698 -REMARK 138 D CB 40.740 70.293 42.698 -REMARK 139 H HN 8.219 72.703 42.698 -REMARK 139 H C 174.900 72.703 42.698 -REMARK 139 H CA 56.690 72.703 42.698 -REMARK 139 H CB 28.880 72.703 42.698 -REMARK 139 H N 119.526 72.703 42.698 - -DATA SEQUENCE MSHHHHHHVS KIFFEQGTYQ CLENCGTVAL TIIRRGGDLT NTVFVDFRTE -DATA SEQUENCE DGTANAGSDY EFTEGTVVFK PGETQKEIRV GIIDDDIFEE DENFLVHLSN -DATA SEQUENCE VKVSSEASED GILEANHVSA LACLGSPSTA TVTIFDDDHA GIFTFEE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 12 I HN 7.917 - 12 I C 175.600 - 12 I CA 57.720 - 12 I CB 38.230 - 12 I N 121.726 - 13 F HN 8.062 - 13 F C 173.600 - 13 F CA 55.680 - 13 F CB 39.120 - 13 F N 122.426 - 14 F HN 8.561 - 14 F C 176.200 - 14 F CA 59.670 - 14 F CB 41.350 - 14 F N 117.526 - 15 E HN 8.816 - 15 E C 175.900 - 15 E CA 59.230 - 15 E CB 30.620 - 15 E N 120.326 - 16 Q HN 7.373 - 16 Q C 173.700 - 16 Q CA 53.040 - 16 Q CB 31.220 - 16 Q N 110.226 - 17 G HN 8.419 - 17 G C 174.100 - 17 G CA 45.150 - 17 G N 103.326 - 18 T HN 7.155 - 18 T C 172.000 - 18 T CA 59.370 - 18 T N 111.826 - 19 Y HN 8.722 - 19 Y C 174.200 - 19 Y CA 57.470 - 19 Y CB 43.010 - 19 Y N 122.026 - 20 Q HN 8.609 - 20 Q C 174.700 - 20 Q CA 54.160 - 20 Q CB 31.170 - 20 Q N 119.826 - 21 C HN 9.050 - 21 C C 171.400 - 21 C CA 55.470 - 21 C N 118.026 - 22 L HN 8.180 - 22 L C 179.400 - 22 L CA 52.950 - 22 L CB 43.990 - 22 L N 120.726 - 23 E HN 8.387 - 23 E C 174.800 - 23 E CA 58.100 - 23 E N 119.726 - 24 N HN 7.584 - 24 N C 177.100 - 24 N CA 52.050 - 24 N CB 37.540 - 24 N N 114.226 - 25 C HN 7.539 - 25 C C 175.800 - 25 C CA 59.450 - 25 C CB 29.820 - 25 C N 115.326 - 26 G HN 9.154 - 26 G C 174.500 - 26 G CA 46.800 - 26 G N 117.326 - 27 T HN 7.856 - 27 T C 172.400 - 27 T CA 59.640 - 27 T N 114.126 - 28 V HN 8.715 - 28 V C 171.700 - 28 V CA 58.650 - 28 V CB 34.030 - 28 V N 122.026 - 29 A HN 7.997 - 29 A C 176.400 - 29 A CA 49.900 - 29 A CB 20.190 - 29 A N 129.526 - 30 L HN 8.655 - 30 L C 175.100 - 30 L CA 55.600 - 30 L CB 43.760 - 30 L N 123.026 - 31 T HN 7.438 - 31 T C 172.600 - 31 T CA 62.590 - 31 T CB 70.430 - 31 T N 116.626 - 32 I HN 9.259 - 32 I C 173.300 - 32 I CA 60.240 - 32 I CB 39.760 - 32 I N 128.726 - 33 I HN 9.020 - 33 I C 173.600 - 33 I CA 57.420 - 33 I CB 38.520 - 33 I N 127.726 - 34 R HN 7.805 - 34 R C 174.300 - 34 R CA 53.850 - 34 R CB 32.370 - 34 R N 123.226 - 35 R HN 8.861 - 35 R C 175.700 - 35 R CA 55.310 - 35 R CB 34.590 - 35 R N 126.826 - 36 G HN 8.851 - 36 G C 173.200 - 36 G CA 43.780 - 36 G N 116.126 - 37 G HN 8.071 - 37 G C 172.400 - 37 G CA 45.400 - 37 G N 106.026 - 38 D HN 8.430 - 38 D C 177.500 - 38 D CA 52.870 - 38 D N 120.326 - 39 L C 177.200 - 39 L CA 55.500 - 39 L CB 41.200 - 40 T HN 8.531 - 40 T C 174.500 - 40 T CA 63.280 - 40 T CB 69.060 - 40 T N 111.126 - 41 N HN 6.940 - 41 N C 174.600 - 41 N CA 52.630 - 41 N CB 39.300 - 41 N N 117.926 - 42 T HN 8.379 - 42 T C 173.800 - 42 T CA 62.580 - 42 T CB 69.370 - 42 T N 120.126 - 43 V HN 8.475 - 43 V C 172.800 - 43 V CA 60.370 - 43 V CB 35.560 - 43 V N 126.426 - 44 F HN 9.266 - 44 F C 174.700 - 44 F CA 55.560 - 44 F CB 41.810 - 44 F N 127.526 - 45 V HN 8.921 - 45 V C 171.900 - 45 V CA 61.420 - 45 V N 119.126 - 46 D HN 8.641 - 46 D C 175.400 - 46 D CA 53.450 - 46 D CB 41.690 - 46 D N 128.326 - 47 F HN 8.575 - 47 F C 174.200 - 47 F CA 55.090 - 47 F CB 43.780 - 47 F N 114.926 - 48 R HN 8.301 - 48 R C 175.000 - 48 R CA 55.870 - 48 R CB 33.470 - 48 R N 117.926 - 49 T HN 7.925 - 49 T C 174.500 - 49 T CA 60.590 - 49 T CB 71.820 - 49 T N 113.926 - 50 E HN 9.126 - 50 E C 174.000 - 50 E CA 55.860 - 50 E CB 34.090 - 50 E N 122.026 - 51 D HN 8.893 - 51 D C 176.800 - 51 D CA 56.990 - 51 D CB 40.990 - 51 D N 125.426 - 52 G HN 7.342 - 52 G C 174.800 - 52 G CA 46.010 - 52 G N 111.126 - 53 T HN 8.274 - 53 T C 175.500 - 53 T CA 63.060 - 53 T CB 68.940 - 53 T N 120.126 - 54 A HN 9.489 - 54 A C 176.700 - 54 A CA 50.550 - 54 A CB 20.020 - 54 A N 125.026 - 55 N HN 10.140 - 55 N C 175.100 - 55 N CA 52.490 - 55 N CB 42.700 - 55 N N 118.026 - 56 A HN 9.831 - 56 A C 179.100 - 56 A CA 52.080 - 56 A CB 17.680 - 56 A N 134.026 - 57 G HN 8.837 - 57 G C 173.200 - 57 G CA 45.140 - 57 G N 112.926 - 58 S HN 7.364 - 58 S C 173.200 - 58 S CA 59.350 - 58 S CB 64.320 - 58 S N 113.826 - 59 D HN 8.438 - 59 D C 175.400 - 59 D CA 55.270 - 59 D CB 44.580 - 59 D N 117.926 - 60 Y HN 7.277 - 60 Y C 171.200 - 60 Y CA 55.660 - 60 Y CB 39.910 - 60 Y N 116.126 - 61 E HN 8.602 - 61 E C 175.400 - 61 E CA 55.000 - 61 E N 122.926 - 62 F HN 8.867 - 62 F C 175.800 - 62 F CA 59.880 - 62 F N 128.326 - 63 T HN 7.656 - 63 T C 169.700 - 63 T CA 62.240 - 63 T CB 71.260 - 63 T N 125.426 - 64 E HN 7.860 - 64 E C 174.300 - 64 E CA 53.560 - 64 E CB 32.340 - 64 E N 122.426 - 65 G HN 7.160 - 65 G C 171.000 - 65 G CA 45.660 - 65 G N 108.226 - 66 T HN 8.297 - 66 T C 174.300 - 66 T CA 62.130 - 66 T CB 72.640 - 66 T N 118.026 - 67 V HN 9.901 - 67 V C 173.100 - 67 V CA 60.910 - 67 V CB 33.400 - 67 V N 129.226 - 68 V HN 7.977 - 68 V C 175.300 - 68 V CA 60.140 - 68 V CB 33.690 - 68 V N 124.426 - 69 F HN 9.616 - 69 F C 174.700 - 69 F CA 56.960 - 69 F CB 38.610 - 69 F N 127.026 - 70 K HN 8.794 - 70 K C 173.800 - 70 K CA 55.120 - 70 K N 124.126 - 71 P C 178.000 - 71 P CA 64.970 - 71 P CB 31.640 - 72 G HN 8.965 - 72 G C 174.300 - 72 G CA 45.400 - 72 G N 112.426 - 73 E HN 8.301 - 73 E CA 58.140 - 73 E N 119.426 - 74 T C 173.800 - 74 T CA 61.960 - 74 T CB 71.330 - 75 Q HN 7.786 - 75 Q C 174.400 - 75 Q CA 55.220 - 75 Q CB 32.100 - 75 Q N 119.826 - 76 K HN 9.056 - 76 K C 173.900 - 76 K CA 53.130 - 76 K CB 35.230 - 76 K N 123.326 - 77 E HN 8.246 - 77 E C 176.400 - 77 E CA 54.860 - 77 E N 122.326 - 78 I HN 8.617 - 78 I C 174.100 - 78 I CA 59.520 - 78 I CB 41.080 - 78 I N 119.726 - 79 R HN 7.941 - 79 R C 175.300 - 79 R CA 54.180 - 79 R CB 33.920 - 79 R N 120.026 - 80 V HN 8.335 - 80 V C 175.800 - 80 V CA 60.940 - 80 V CB 35.000 - 80 V N 121.426 - 81 G HN 9.214 - 81 G C 171.600 - 81 G CA 46.060 - 81 G N 115.426 - 82 I HN 8.121 - 82 I C 176.800 - 82 I CA 58.020 - 82 I CB 37.310 - 82 I N 127.126 - 83 I HN 7.530 - 83 I C 174.200 - 83 I CA 61.810 - 83 I CB 38.430 - 83 I N 130.726 - 84 D HN 8.530 - 84 D C 175.500 - 84 D CA 53.020 - 84 D CB 40.850 - 84 D N 128.226 - 85 D HN 8.097 - 85 D C 175.700 - 85 D CA 53.950 - 85 D CB 42.350 - 85 D N 124.126 - 86 D HN 8.436 - 86 D C 175.700 - 86 D CA 54.700 - 86 D CB 41.480 - 86 D N 119.726 - 87 I HN 8.125 - 87 I C 175.300 - 87 I CA 60.790 - 87 I CB 38.550 - 87 I N 120.726 - 88 F HN 8.461 - 88 F C 175.000 - 88 F CA 58.520 - 88 F CB 40.510 - 88 F N 128.026 - 89 E HN 7.916 - 89 E C 174.400 - 89 E CA 55.900 - 89 E CB 31.570 - 89 E N 126.226 - 90 E HN 7.825 - 90 E C 174.800 - 90 E CA 56.440 - 90 E CB 30.700 - 90 E N 119.026 - 91 D HN 8.304 - 91 D CA 54.700 - 91 D N 119.426 - 93 N HN 8.327 - 93 N C 174.000 - 93 N CA 51.200 - 93 N CB 42.800 - 93 N N 118.126 - 94 F HN 8.769 - 94 F C 171.000 - 94 F CA 56.820 - 94 F CB 40.730 - 94 F N 117.226 - 95 L HN 9.068 - 95 L C 176.700 - 95 L CA 53.390 - 95 L CB 45.720 - 95 L N 119.726 - 96 V HN 8.492 - 96 V C 174.500 - 96 V CA 61.420 - 96 V N 118.126 - 97 H HN 9.050 - 97 H C 177.100 - 97 H CA 55.270 - 97 H CB 34.690 - 97 H N 124.326 - 98 L HN 8.808 - 98 L C 176.700 - 98 L CA 53.230 - 98 L CB 44.010 - 98 L N 122.926 - 99 S HN 8.951 - 99 S C 172.500 - 99 S CA 58.150 - 99 S N 112.726 - 100 N HN 8.678 - 100 N C 173.300 - 100 N CA 53.580 - 100 N CB 37.200 - 100 N N 116.326 - 101 V HN 8.049 - 101 V C 177.400 - 101 V CA 63.160 - 101 V CB 31.560 - 101 V N 118.726 - 102 K HN 9.258 - 102 K C 174.400 - 102 K CA 54.930 - 102 K CB 37.010 - 102 K N 130.126 - 103 V HN 8.677 - 103 V C 175.600 - 103 V CA 60.650 - 103 V CB 34.510 - 103 V N 120.726 - 104 S HN 8.868 - 104 S C 174.000 - 104 S CA 57.950 - 104 S CB 64.890 - 104 S N 121.326 - 105 S HN 8.587 - 105 S C 174.400 - 105 S CA 57.830 - 105 S CB 64.490 - 105 S N 120.326 - 106 E C 176.100 - 106 E CA 56.850 - 106 E CB 30.110 - 107 A HN 8.303 - 107 A C 177.600 - 107 A CA 52.450 - 107 A CB 19.160 - 107 A N 124.726 - 108 S HN 8.125 - 108 S C 175.200 - 108 S CA 58.120 - 108 S N 115.526 - 109 E C 176.500 - 109 E CA 57.520 - 109 E CB 29.780 - 110 D HN 8.204 - 110 D C 176.700 - 110 D CA 54.580 - 110 D CB 41.060 - 110 D N 119.626 - 111 G HN 8.083 - 111 G C 174.100 - 111 G CA 45.630 - 111 G N 109.126 - 112 I HN 7.832 - 112 I C 176.200 - 112 I CA 61.240 - 112 I CB 38.130 - 112 I N 120.826 - 113 L HN 8.284 - 113 L C 177.100 - 113 L CA 55.190 - 113 L CB 42.450 - 113 L N 126.526 - 114 E HN 8.328 - 114 E C 176.100 - 114 E CA 56.440 - 114 E CB 30.160 - 114 E N 122.426 - 115 A HN 8.240 - 115 A C 177.300 - 115 A CA 52.820 - 115 A CB 19.180 - 115 A N 125.226 - 117 H CA 56.040 - 117 H CB 30.870 - 118 V HN 7.664 - 118 V C 175.400 - 118 V CA 61.190 - 118 V CB 33.880 - 118 V N 121.226 - 121 L HN 8.136 - 121 L C 177.100 - 121 L CA 55.650 - 121 L CB 43.370 - 121 L N 117.526 - 122 A HN 7.814 - 122 A C 174.600 - 122 A CA 51.150 - 122 A CB 21.680 - 122 A N 122.026 - 123 C HN 8.858 - 123 C C 172.400 - 123 C CA 55.700 - 123 C CB 31.550 - 123 C N 116.126 - 124 L HN 8.613 - 124 L C 178.500 - 124 L CA 55.620 - 124 L CB 42.450 - 124 L N 120.926 - 125 G HN 9.148 - 125 G C 171.500 - 125 G CA 43.640 - 125 G N 112.526 - 126 S HN 7.809 - 126 S C 172.200 - 126 S CA 54.550 - 126 S N 115.026 - 127 P C 176.000 - 127 P CA 63.220 - 128 S HN 9.417 - 128 S C 172.400 - 128 S CA 58.370 - 128 S CB 63.930 - 128 S N 118.126 - 129 T HN 7.818 - 129 T C 172.500 - 129 T CA 62.680 - 129 T CB 73.320 - 129 T N 120.626 - 130 A HN 8.963 - 130 A C 175.900 - 130 A CA 49.240 - 130 A CB 19.930 - 130 A N 129.426 - 131 T HN 8.043 - 131 T C 173.600 - 131 T CA 61.660 - 131 T CB 69.820 - 131 T N 116.426 - 132 V HN 8.909 - 132 V C 174.400 - 132 V CA 60.380 - 132 V CB 31.250 - 132 V N 130.126 - 133 T HN 8.468 - 133 T C 172.300 - 133 T CA 61.630 - 133 T CB 70.310 - 133 T N 123.026 - 134 I HN 8.606 - 134 I C 175.200 - 134 I CA 60.490 - 134 I CB 39.510 - 134 I N 128.026 - 135 F C 174.100 - 135 F CA 56.310 - 136 D HN 8.196 - 136 D C 175.900 - 136 D CA 53.030 - 136 D N 119.526 - 140 A HN 8.026 - 140 A C 178.200 - 140 A CA 53.110 - 140 A CB 18.930 - 140 A N 124.126 - 141 G HN 8.209 - 141 G C 174.100 - 141 G CA 45.530 - 141 G N 108.126 - 142 I HN 7.667 - 142 I C 175.900 - 142 I CA 61.270 - 142 I CB 38.260 - 142 I N 119.626 - 143 F HN 8.159 - 143 F C 175.400 - 143 F CA 57.410 - 143 F CB 39.620 - 143 F N 123.926 - 144 T HN 7.816 - 144 T C 173.400 - 144 T CA 61.370 - 144 T CB 69.920 - 144 T N 116.526 - 145 F HN 8.157 - 145 F C 175.200 - 145 F CA 57.570 - 145 F CB 39.750 - 145 F N 123.326 - 146 E HN 8.228 - 146 E C 175.000 - 146 E CA 56.280 - 146 E N 123.926 - -S2 -12 0.838657816767 I -13 0.837578591345 F -14 0.849305463137 F -15 0.862385951597 E -16 0.882691813618 Q -17 0.874233447969 G -18 0.877952364935 T -19 0.874931461448 Y -20 0.886696857782 Q -21 0.889302034152 C -22 0.882266482057 L -23 0.862546423497 E -24 0.845803333687 N -25 0.838997555634 C -26 0.860312204873 G -27 0.883678019892 T -28 0.901182386226 V -29 0.876155741418 A -30 0.860078151559 L -31 0.861448113798 T -32 0.889027138468 I -33 0.904139041022 I -34 0.899271340301 R -35 0.877946100266 R -36 0.85033959245 G -37 0.793054490637 G -38 0.732095114036 D -39 0.701925270007 L -40 0.711341491721 T -41 0.770263917327 N -42 0.822742185593 T -43 0.878177658585 V -44 0.887493134153 F -45 0.89603350097 V -46 0.882700262272 D -47 0.872298593278 F -48 0.843555363027 R -49 0.841038514215 T -50 0.846656665436 E -51 0.861149747656 D -52 0.847297644317 G -53 0.83778467762 T -54 0.839270912704 A -55 0.842082037196 N -56 0.830533244562 A -57 0.821258538681 G -58 0.842588560167 S -59 0.870844050777 D -60 0.885143066735 Y -61 0.868900273044 E -62 0.869906248632 F -63 0.881717630808 T -64 0.887943533715 E -65 0.884968611527 G -66 0.870237667076 T -67 0.871260811408 V -68 0.829872889416 V -69 0.787640753594 F -70 0.713580444998 K -71 0.6943907947 P -72 0.673662153674 G -73 0.716956417645 E -74 0.763867017477 T -75 0.835402900421 Q -76 0.869240321395 K -77 0.867707192402 E -78 0.866510277912 I -79 0.861071168332 R -80 0.863251209122 V -81 0.861496563289 G -82 0.846642128238 I -83 0.821247589346 I -84 0.795368507728 D -85 0.779288075819 D -86 0.745630495334 D -87 0.711955863642 I -88 0.690911824426 F -89 0.714655671933 E -90 0.750634402361 E -91 0.7966149445 D -93 0.864720702398 N -94 0.883553715427 F -95 0.88561243369 L -96 0.879658343462 V -97 0.865935279734 H -98 0.844150439793 L -99 0.809368066736 S -100 0.802979896821 N -101 0.810295708471 V -102 0.837077393201 K -103 0.79913999012 V -104 0.705155645868 S -105 0.573754308522 S -106 0.484754470826 E -107 0.46299765576 A -108 0.536557226806 S -109 0.640619553581 E -110 0.713930729958 D -111 0.571785422394 G -112 0.440330409354 I -113 0.312442553042 L -114 0.313146075509 E -115 0.366501603145 A -117 0.648509037427 H -118 0.73475580294 V -121 0.755186365005 L -122 0.839249831867 A -123 0.86023448332 C -124 0.824345127625 L -125 0.800585001618 G -126 0.775917338864 S -127 0.794574125317 P -128 0.820515423252 S -129 0.850495725713 T -130 0.864865387724 A -131 0.846474734519 T -132 0.841451541692 V -133 0.823393144649 T -134 0.803736903581 I -135 0.76372499329 F -136 0.6835022179 D -140 0.42025930374 A -141 0.390290797164 G -142 0.421804834096 I -143 0.489884576099 F -144 0.555084388477 T -145 0.548541929523 F -146 0.538564579813 E - -pH -7.00 diff --git a/train_model/shifts/15769.tab b/train_model/shifts/15769.tab deleted file mode 100644 index 4249a2d..0000000 --- a/train_model/shifts/15769.tab +++ /dev/null @@ -1,638 +0,0 @@ -REMARK 10 H HA 4.613 17.573 9.988 -REMARK 10 H C 175.724 17.573 9.988 -REMARK 10 H CA 56.365 17.573 9.988 -REMARK 10 H CB 30.345 17.573 9.988 -REMARK 84 S HN 8.577 18.340 9.988 -REMARK 84 S HA 4.477 18.340 9.988 -REMARK 84 S C 173.773 18.340 9.988 -REMARK 84 S CA 57.572 18.340 9.988 -REMARK 84 S CB 64.713 18.340 9.988 -REMARK 84 S N 120.058 18.340 9.988 -REMARK 85 Q HN 8.351 25.270 9.988 -REMARK 85 Q HA 4.632 25.270 9.988 -REMARK 85 Q C 174.082 25.270 9.988 -REMARK 85 Q CA 53.558 25.270 9.988 -REMARK 85 Q CB 29.320 25.270 9.988 -REMARK 85 Q N 122.178 25.270 9.988 -REMARK 86 P HA 4.409 28.523 9.988 -REMARK 86 P C 176.635 28.523 9.988 -REMARK 86 P CA 63.102 28.523 9.988 -REMARK 86 P CB 32.200 28.523 9.988 -REMARK 86 P CG 27.491 28.523 9.988 - -DATA SEQUENCE MRGSHHHHHH GSSLNIHIKS GQDKWEVNVA PESTVLQFKE AINKANGIPV -DATA SEQUENCE ANQRLIYSGK ILKDDQTVES YHIQDGHSVH LVKSQPKPLD LQPSLIS - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 11 G HN 8.467 - 11 G HA2 3.841 - 11 G HA3 3.841 - 11 G C 174.212 - 11 G CA 45.417 - 11 G N 110.330 - 12 S HN 8.190 - 12 S HA 3.856 - 12 S C 174.212 - 12 S CA 58.414 - 12 S CB 64.073 - 12 S N 115.504 - 13 S HN 8.012 - 13 S HA 3.651 - 13 S C 172.862 - 13 S CA 58.442 - 13 S CB 64.333 - 13 S N 115.284 - 14 L HN 8.686 - 14 L HA 4.501 - 14 L C 175.058 - 14 L CA 53.754 - 14 L CB 44.212 - 14 L CG 26.737 - 14 L N 122.206 - 15 N HN 8.855 - 15 N HA 5.218 - 15 N C 173.871 - 15 N CA 52.912 - 15 N CB 40.115 - 15 N N 122.027 - 16 I HN 8.724 - 16 I HA 4.498 - 16 I C 175.106 - 16 I CA 59.256 - 16 I CB 40.359 - 16 I N 125.315 - 17 H HN 8.548 - 17 H HA 5.087 - 17 H C 174.082 - 17 H CA 55.073 - 17 H CB 30.751 - 17 H N 124.906 - 18 I HN 9.365 - 18 I HA 5.184 - 18 I C 175.643 - 18 I CA 57.909 - 18 I CB 37.839 - 18 I N 124.712 - 19 K HN 8.472 - 19 K HA 5.057 - 19 K C 175.903 - 19 K CA 54.905 - 19 K CB 35.628 - 19 K CG 25.332 - 19 K N 124.905 - 20 S HN 8.110 - 20 S HA 4.937 - 20 S C 175.090 - 20 S CA 57.375 - 20 S CB 65.152 - 20 S N 117.262 - 21 G HN 9.047 - 21 G HA2 3.973 - 21 G HA3 3.627 - 21 G C 175.659 - 21 G CA 47.579 - 21 G N 118.081 - 22 Q HN 9.041 - 22 Q HA 4.321 - 22 Q C 175.741 - 22 Q CA 56.140 - 22 Q CB 29.207 - 22 Q CG 34.229 - 22 Q N 125.856 - 23 D HN 7.978 - 23 D HA 4.473 - 23 D C 174.879 - 23 D CA 54.428 - 23 D CB 44.212 - 23 D N 120.076 - 24 K HN 7.495 - 24 K HA 5.110 - 24 K C 174.489 - 24 K CA 54.821 - 24 K CB 35.498 - 24 K CG 24.006 - 24 K N 119.096 - 25 W HN 8.928 - 25 W HA 4.918 - 25 W C 174.342 - 25 W CA 57.600 - 25 W CB 32.507 - 25 W N 120.644 - 26 E HN 8.634 - 26 E HA 5.192 - 26 E C 175.676 - 26 E CA 55.747 - 26 E CB 31.711 - 26 E CG 36.180 - 26 E N 121.686 - 27 V HN 8.643 - 27 V HA 4.561 - 27 V C 173.204 - 27 V CA 60.182 - 27 V CB 36.111 - 27 V N 118.937 - 28 N HN 8.341 - 28 N HA 5.961 - 28 N C 174.863 - 28 N CA 52.379 - 28 N CB 41.416 - 28 N N 122.923 - 29 V HN 8.714 - 29 V HA 4.573 - 29 V C 173.383 - 29 V CA 59.228 - 29 V CB 36.111 - 29 V N 118.565 - 30 A HN 8.317 - 30 A HA 4.596 - 30 A C 177.529 - 30 A CA 50.498 - 30 A CB 17.550 - 30 A N 127.430 - 31 P HA 3.918 - 31 P C 176.115 - 31 P CA 65.263 - 31 P CB 31.559 - 31 P CG 27.752 - 32 E HN 8.709 - 32 E HA 4.247 - 32 E C 176.586 - 32 E CA 56.982 - 32 E CB 27.993 - 32 E CG 36.102 - 32 E N 112.107 - 33 S HN 7.567 - 33 S HA 3.910 - 33 S C 174.619 - 33 S CA 59.817 - 33 S CB 64.177 - 33 S N 116.374 - 34 T HN 8.711 - 34 T HA 4.875 - 34 T C 176.798 - 34 T CA 61.446 - 34 T CB 71.265 - 34 T N 112.798 - 35 V HN 9.002 - 35 V HA 3.810 - 35 V C 178.017 - 35 V CA 66.648 - 35 V CB 31.076 - 35 V N 123.292 - 36 L HN 8.263 - 36 L HA 4.044 - 36 L C 178.586 - 36 L CA 58.907 - 36 L CB 42.180 - 36 L CG 27.049 - 36 L N 122.078 - 37 Q HN 7.661 - 37 Q HA 4.153 - 37 Q C 180.294 - 37 Q CA 58.907 - 37 Q CB 28.345 - 37 Q CG 35.322 - 37 Q N 117.539 - 38 F HN 8.614 - 38 F HA 4.668 - 38 F C 176.993 - 38 F CA 57.628 - 38 F CB 38.766 - 38 F N 124.052 - 39 K HN 8.733 - 39 K HA 4.174 - 39 K C 180.408 - 39 K CA 59.620 - 39 K CB 34.178 - 39 K CG 27.441 - 39 K N 119.725 - 40 E HN 8.247 - 40 E HA 3.774 - 40 E C 179.286 - 40 E CA 60.014 - 40 E CB 29.055 - 40 E CG 36.727 - 40 E N 120.924 - 41 A HN 7.858 - 41 A HA 4.204 - 41 A C 181.465 - 41 A CA 55.354 - 41 A CB 17.615 - 41 A N 123.654 - 42 I HN 8.475 - 42 I HA 3.254 - 42 I C 177.106 - 42 I CA 66.105 - 42 I CB 36.864 - 42 I N 121.474 - 43 N HN 8.398 - 43 N HA 4.105 - 43 N C 178.212 - 43 N CA 57.347 - 43 N CB 40.247 - 43 N N 117.130 - 44 K HN 7.661 - 44 K HA 3.923 - 44 K C 177.480 - 44 K CA 59.136 - 44 K CB 31.903 - 44 K CG 25.332 - 44 K N 119.029 - 45 A HN 7.202 - 45 A HA 4.354 - 45 A C 179.351 - 45 A CA 54.007 - 45 A CB 18.785 - 45 A N 119.285 - 46 N HN 8.024 - 46 N HA 4.626 - 46 N C 176.798 - 46 N CA 51.733 - 46 N CB 38.555 - 46 N N 110.990 - 47 G HN 8.574 - 47 G HA2 3.831 - 47 G HA3 3.509 - 47 G C 174.700 - 47 G CA 46.007 - 47 G N 109.461 - 48 I HN 7.784 - 48 I HA 4.181 - 48 I C 175.497 - 48 I CA 59.833 - 48 I N 123.713 - 49 P HA 4.158 - 49 P C 177.773 - 49 P CA 63.664 - 49 P CB 32.166 - 49 P CG 28.210 - 50 V HN 8.622 - 50 V HA 3.447 - 50 V C 179.058 - 50 V CA 67.340 - 50 V CB 32.166 - 50 V N 124.291 - 51 A HN 8.567 - 51 A HA 4.044 - 51 A C 177.578 - 51 A CA 54.147 - 51 A CB 18.737 - 51 A N 117.981 - 52 N HN 7.565 - 52 N HA 4.940 - 52 N C 174.245 - 52 N CA 52.716 - 52 N CB 39.595 - 52 N N 113.028 - 53 Q HN 7.177 - 53 Q HA 4.086 - 53 Q C 175.041 - 53 Q CA 56.617 - 53 Q CB 30.426 - 53 Q CG 33.059 - 53 Q N 117.725 - 54 R HN 8.099 - 54 R HA 4.486 - 54 R C 174.245 - 54 R CA 55.158 - 54 R CB 31.331 - 54 R CG 27.127 - 54 R N 124.759 - 55 L HN 8.371 - 55 L HA 5.473 - 55 L C 175.789 - 55 L CA 52.716 - 55 L CB 44.537 - 55 L CG 27.440 - 55 L N 124.716 - 56 I HN 9.129 - 56 I HA 5.054 - 56 I C 175.692 - 56 I CA 60.014 - 56 I CB 41.416 - 56 I N 121.380 - 57 Y HN 8.948 - 57 Y HA 4.596 - 57 Y C 175.204 - 57 Y CA 56.561 - 57 Y CB 43.042 - 57 Y N 126.549 - 58 S HN 8.999 - 58 S HA 3.949 - 58 S C 175.334 - 58 S CA 58.033 - 58 S CB 62.740 - 58 S N 125.469 - 59 G HN 8.196 - 59 G HA2 3.974 - 59 G HA3 3.314 - 59 G C 173.708 - 59 G CA 45.361 - 59 G N 102.953 - 60 K HN 7.880 - 60 K HA 4.422 - 60 K C 174.830 - 60 K CA 54.961 - 60 K CB 34.328 - 60 K CG 24.864 - 60 K N 121.610 - 61 I HN 8.317 - 61 I HA 4.485 - 61 I C 177.009 - 61 I CA 60.856 - 61 I CB 37.969 - 61 I N 123.061 - 62 L HN 8.475 - 62 L HA 3.892 - 62 L C 176.668 - 62 L CA 55.354 - 62 L CB 41.741 - 62 L N 126.904 - 63 K HN 8.305 - 63 K HA 4.523 - 63 K C 177.480 - 63 K CA 55.635 - 63 K CB 34.442 - 63 K CG 29.156 - 63 K N 123.424 - 64 D HN 8.061 - 64 D HA 4.318 - 64 D C 176.424 - 64 D CA 58.021 - 64 D CB 42.131 - 64 D N 120.619 - 65 D HN 8.216 - 65 D HA 4.662 - 65 D C 176.521 - 65 D CA 53.558 - 65 D CB 40.310 - 65 D N 112.865 - 66 Q HN 7.679 - 66 Q HA 4.564 - 66 Q C 175.676 - 66 Q CA 53.782 - 66 Q CB 30.952 - 66 Q CG 34.854 - 66 Q N 118.841 - 67 T HN 8.245 - 67 T HA 5.010 - 67 T C 177.741 - 67 T CA 60.351 - 67 T CB 71.389 - 67 T N 107.889 - 68 V HN 8.679 - 68 V HA 3.429 - 68 V C 179.204 - 68 V CA 67.986 - 68 V CB 31.331 - 68 V N 122.854 - 69 E HN 8.521 - 69 E HA 4.159 - 69 E C 179.806 - 69 E CA 58.386 - 69 E CB 28.752 - 69 E CG 34.932 - 69 E N 116.449 - 70 S HN 7.759 - 70 S HA 3.912 - 70 S C 175.415 - 70 S CA 61.526 - 70 S CB 62.437 - 70 S N 118.026 - 71 Y HN 7.090 - 71 Y HA 4.399 - 71 Y C 175.383 - 71 Y CA 59.817 - 71 Y CB 39.525 - 71 Y N 118.376 - 72 H HN 8.009 - 72 H HA 4.276 - 72 H C 173.968 - 72 H CA 56.168 - 72 H CB 26.199 - 72 H N 112.655 - 73 I HN 6.519 - 73 I HA 3.505 - 73 I C 174.993 - 73 I CA 63.270 - 73 I CB 37.384 - 73 I N 118.127 - 74 Q HN 6.107 - 74 Q HA 4.323 - 74 Q C 174.537 - 74 Q CA 53.305 - 74 Q CB 30.621 - 74 Q CG 34.073 - 74 Q N 123.214 - 75 D HN 8.235 - 75 D HA 4.203 - 75 D C 177.627 - 75 D CA 56.505 - 75 D CB 42.391 - 75 D N 118.324 - 76 G HN 9.176 - 76 G HA2 4.179 - 76 G HA3 4.179 - 76 G C 175.237 - 76 G CA 45.642 - 76 G N 113.142 - 77 H HN 8.015 - 77 H HA 4.904 - 77 H C 174.066 - 77 H CA 55.972 - 77 H CB 33.152 - 77 H N 119.754 - 78 S HN 8.637 - 78 S HA 5.950 - 78 S C 174.440 - 78 S CA 57.804 - 78 S CB 65.868 - 78 S N 112.686 - 79 V HN 9.001 - 79 V HA 4.597 - 79 V C 174.456 - 79 V CA 61.375 - 79 V CB 35.580 - 79 V N 122.415 - 80 H HN 8.944 - 80 H HA 5.301 - 80 H C 173.887 - 80 H CA 56.000 - 80 H CB 32.247 - 80 H N 125.464 - 81 L HN 8.807 - 81 L HA 5.234 - 81 L C 175.708 - 81 L CA 53.951 - 81 L CB 45.058 - 81 L CG 28.298 - 81 L N 124.738 - 82 V HN 9.367 - 82 V HA 4.306 - 82 V C 174.944 - 82 V CA 61.277 - 82 V CB 34.263 - 82 V N 129.921 - 83 K HN 8.545 - 83 K HA 4.729 - 83 K C 176.765 - 83 K CA 56.168 - 83 K CB 32.897 - 83 K CG 25.410 - 83 K N 126.503 - 87 K HN 8.317 - 87 K HA 4.597 - 87 K C 174.830 - 87 K CA 54.344 - 87 K N 122.538 - 88 P HA 4.378 - 88 P C 177.204 - 88 P CA 63.298 - 88 P CB 32.166 - 88 P CG 27.465 - 89 L HN 8.222 - 89 L HA 4.268 - 89 L C 177.285 - 89 L CA 55.466 - 89 L CB 42.391 - 89 L CG 27.205 - 89 L N 121.338 - 90 D HN 8.138 - 90 D HA 4.546 - 90 D C 176.082 - 90 D CA 54.344 - 90 D CB 41.156 - 90 D N 120.325 - 91 L HN 7.947 - 91 L HA 4.366 - 91 L C 177.285 - 91 L CA 55.298 - 91 L CB 42.456 - 91 L CG 27.361 - 91 L N 121.576 - 92 Q HN 8.217 - 92 Q HA 4.615 - 92 Q CA 53.782 - 92 Q CB 28.979 - 92 Q N 121.680 - 93 P HA 4.434 - 93 P C 177.074 - 93 P CA 63.439 - 93 P CB 32.166 - 93 P CG 27.518 - 94 S HN 8.283 - 94 S HA 4.921 - 94 S C 174.667 - 94 S CA 58.442 - 94 S CB 63.917 - 94 S N 115.261 - 95 L HN 8.192 - 95 L HA 4.424 - 95 L C 177.220 - 95 L CA 55.354 - 95 L CB 42.391 - 95 L CG 27.205 - 95 L N 123.889 - 96 I HN 7.980 - 96 I HA 4.257 - 96 I C 175.562 - 96 I CA 61.081 - 96 I CB 38.842 - 96 I N 121.198 - 97 S HN 7.836 - 97 S HA 4.283 - 97 S C 178.749 - 97 S CA 60.042 - 97 S CB 65.152 - 97 S N 125.242 - -S2 -11 0.664136552453 G -12 0.709138340059 S -13 0.786378060905 S -14 0.831157982345 L -15 0.827859544953 N -16 0.8375324001 I -17 0.844383021526 H -18 0.865100255315 I -19 0.849120807194 K -20 0.815511524594 S -21 0.787156225822 G -22 0.786876423531 Q -23 0.814077009714 D -24 0.841006834205 K -25 0.853605853143 W -26 0.862461412325 E -27 0.875852688863 V -28 0.877527620554 N -29 0.869239755 V -30 0.832669776591 A -31 0.814748475297 P -32 0.798456382111 E -33 0.817019586442 S -34 0.836944515371 T -35 0.868331006345 V -36 0.868850412621 L -37 0.867459136106 Q -38 0.861636195176 F -39 0.879563212474 K -40 0.8962798499 E -41 0.911063773472 A -42 0.913754702618 I -43 0.905139362627 N -44 0.875867130423 K -45 0.83593795566 A -46 0.787841470325 N -47 0.739614741825 G -48 0.754799885801 I -49 0.792936790059 P -50 0.863531071618 V -51 0.84137049727 A -52 0.81282655017 N -53 0.805751001379 Q -54 0.836036870492 R -55 0.869825220076 L -56 0.861707856735 I -57 0.820919001718 Y -58 0.788949266678 S -59 0.757516440578 G -60 0.741876538192 K -61 0.710070793008 I -62 0.734726761989 L -63 0.771590087994 K -64 0.835482987708 D -65 0.843808495137 D -66 0.864633645946 Q -67 0.885187364424 T -68 0.909448119248 V -69 0.89773632347 E -70 0.867111658761 S -71 0.842391190681 Y -72 0.84151142875 H -73 0.863365940694 I -74 0.877123096395 Q -75 0.866962896124 D -76 0.838395723623 G -77 0.829415197127 H -78 0.838934548515 S -79 0.856275730464 V -80 0.861890550133 H -81 0.851283296672 L -82 0.809636175759 V -83 0.70874992593 K -87 0.370104173007 K -88 0.358014894862 P -89 0.383170128607 L -90 0.49785476121 D -91 0.42229769279 L -92 0.413391140808 Q -93 0.37694827562 P -94 0.40421485302 S -95 0.332082072384 L -96 0.27165014858 I -97 0.238306565822 S - -pH -6.80 diff --git a/train_model/shifts/15796.tab b/train_model/shifts/15796.tab deleted file mode 100644 index 5fedba7..0000000 --- a/train_model/shifts/15796.tab +++ /dev/null @@ -1,636 +0,0 @@ -REMARK 4 Q HN 8.234 119.980 70.624 -REMARK 4 Q HA 4.211 119.980 70.624 -REMARK 4 Q C 176.144 119.980 70.624 -REMARK 4 Q CA 56.091 119.980 70.624 -REMARK 4 Q CB 28.756 119.980 70.624 -REMARK 4 Q CG 31.182 119.980 70.624 -REMARK 4 Q N 119.506 119.980 70.624 -REMARK 5 D HN 8.090 119.637 70.624 -REMARK 5 D HA 4.458 119.637 70.624 -REMARK 5 D C 176.279 119.637 70.624 -REMARK 5 D CA 54.609 119.637 70.624 -REMARK 5 D CB 40.612 119.637 70.624 -REMARK 5 D N 120.683 119.637 70.624 -REMARK 6 H HN 8.103 115.717 70.624 -REMARK 6 H HA 4.540 115.717 70.624 -REMARK 6 H C 175.588 115.717 70.624 -REMARK 6 H CA 56.174 115.717 70.624 -REMARK 6 H CB 30.178 115.717 70.624 -REMARK 6 H N 118.844 115.717 70.624 - -DATA SEQUENCE GSLQDHIKVT QEQYELYCEM GSTFQLCKIC AENDKDVKIE PCGHLMCTSC -DATA SEQUENCE LTSWQESEGQ GCPFCRCEIK GTEPIVVDPF DPR - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 11 Q HN 8.463 - 11 Q HA 4.046 - 11 Q C 176.731 - 11 Q CA 57.401 - 11 Q CB 28.550 - 11 Q CG 33.228 - 11 Q N 122.059 - 12 E HN 8.449 - 12 E HA 4.093 - 12 E C 177.533 - 12 E CA 58.119 - 12 E CB 29.480 - 12 E CG 36.041 - 12 E N 120.415 - 13 Q HN 8.031 - 13 Q HA 4.113 - 13 Q C 176.480 - 13 Q CA 57.016 - 13 Q CB 28.720 - 13 Q CG 33.536 - 13 Q N 119.721 - 14 Y HN 8.111 - 14 Y HA 4.339 - 14 Y C 176.703 - 14 Y CA 59.456 - 14 Y CB 38.179 - 14 Y N 120.541 - 15 E HN 8.287 - 15 E HA 4.009 - 15 E C 177.235 - 15 E CA 57.931 - 15 E CB 29.526 - 15 E CG 36.140 - 15 E N 120.398 - 16 L HN 7.785 - 16 L HA 4.138 - 16 L C 177.876 - 16 L CA 56.309 - 16 L CB 41.854 - 16 L CG 26.535 - 16 L N 121.323 - 17 Y HN 8.038 - 17 Y HA 4.380 - 17 Y C 176.718 - 17 Y CA 59.027 - 17 Y CB 37.801 - 17 Y N 119.465 - 18 C HN 8.021 - 18 C HA 4.236 - 18 C C 175.244 - 18 C CA 59.881 - 18 C CB 27.380 - 18 C N 119.913 - 19 E HN 8.151 - 19 E HA 4.130 - 19 E C 176.938 - 19 E CA 57.419 - 19 E CB 29.544 - 19 E CG 35.868 - 19 E N 122.431 - 20 M HN 8.109 - 20 M HA 4.352 - 20 M C 176.987 - 20 M CA 56.122 - 20 M CB 32.537 - 20 M CG 31.665 - 20 M N 119.754 - 21 G HN 8.231 - 21 G HA2 3.861 - 21 G HA3 3.960 - 21 G C 174.715 - 21 G CA 45.814 - 21 G N 109.484 - 22 S HA 4.492 - 22 S C 174.993 - 22 S CA 58.454 - 22 S CB 63.825 - 23 T HN 8.470 - 23 T HA 4.295 - 23 T C 174.598 - 23 T CA 61.821 - 23 T CB 69.550 - 23 T N 124.043 - 24 F HN 8.374 - 24 F HA 4.239 - 24 F C 176.198 - 24 F CA 59.581 - 24 F CB 38.838 - 24 F N 124.732 - 25 Q HN 8.457 - 25 Q HA 4.038 - 25 Q C 175.218 - 25 Q CA 56.962 - 25 Q CB 28.714 - 25 Q CG 33.096 - 25 Q N 118.820 - 26 L HN 6.985 - 26 L HA 4.229 - 26 L C 176.682 - 26 L CA 55.007 - 26 L CB 42.843 - 26 L CG 26.053 - 26 L N 119.079 - 27 C HN 8.905 - 27 C HA 4.013 - 27 C C 177.226 - 27 C CA 60.731 - 27 C CB 30.948 - 27 C N 125.151 - 28 K HN 9.351 - 28 K HA 4.157 - 28 K C 177.465 - 28 K CA 57.208 - 28 K CB 32.386 - 28 K CG 24.994 - 28 K N 128.840 - 29 I HN 9.040 - 29 I HA 3.804 - 29 I C 177.026 - 29 I CA 64.998 - 29 I CB 36.170 - 29 I N 122.718 - 30 C HN 7.572 - 30 C HA 4.548 - 30 C C 175.765 - 30 C CA 57.841 - 30 C CB 32.078 - 30 C N 116.356 - 31 A HN 8.205 - 31 A HA 4.107 - 31 A C 175.926 - 31 A CA 53.686 - 31 A CB 16.934 - 31 A N 125.526 - 32 E HN 8.416 - 32 E HA 4.467 - 32 E C 175.112 - 32 E CA 58.030 - 32 E CB 33.481 - 32 E CG 35.626 - 32 E N 117.579 - 33 N HN 7.872 - 33 N HA 4.900 - 33 N C 174.142 - 33 N CA 52.204 - 33 N CB 40.757 - 33 N N 120.399 - 34 D HN 8.565 - 34 D HA 4.679 - 34 D C 177.030 - 34 D CA 54.693 - 34 D CB 40.307 - 34 D N 120.661 - 35 K HN 8.544 - 35 K HA 3.411 - 35 K C 175.725 - 35 K CA 57.857 - 35 K CB 32.917 - 35 K CG 24.427 - 35 K N 119.199 - 36 D HN 8.327 - 36 D HA 4.724 - 36 D C 175.647 - 36 D CA 54.493 - 36 D CB 41.318 - 36 D N 119.134 - 37 V HN 8.544 - 37 V HA 4.877 - 37 V C 170.306 - 37 V CA 61.143 - 37 V CB 34.577 - 37 V N 121.970 - 38 K HN 8.621 - 38 K HA 4.991 - 38 K C 175.468 - 38 K CA 54.007 - 38 K CB 35.997 - 38 K CG 24.047 - 38 K N 126.381 - 39 I HN 8.723 - 39 I HA 4.239 - 39 I C 175.429 - 39 I CA 60.652 - 39 I CB 37.991 - 39 I N 126.398 - 41 P HA 4.864 - 41 P C 177.860 - 41 P CA 63.995 - 41 P CB 34.575 - 41 P CG 24.322 - 42 C HN 7.828 - 42 C HA 4.208 - 42 C C 176.664 - 42 C CA 60.905 - 42 C CB 30.542 - 42 C N 122.434 - 43 G HN 8.679 - 43 G HA2 3.507 - 43 G HA3 3.914 - 43 G C 174.768 - 43 G CA 46.231 - 43 G N 112.123 - 44 H HN 8.329 - 44 H HA 4.339 - 44 H C 173.529 - 44 H CA 61.252 - 44 H CB 30.734 - 44 H N 121.393 - 45 L HN 8.241 - 45 L HA 5.570 - 45 L C 177.251 - 45 L CA 53.613 - 45 L CB 45.874 - 45 L CG 26.852 - 45 L N 118.469 - 46 M HN 8.707 - 46 M HA 4.842 - 46 M C 173.523 - 46 M CA 55.688 - 46 M CB 34.245 - 46 M CG 28.365 - 46 M N 114.897 - 47 C HN 9.436 - 47 C HA 5.629 - 47 C C 176.696 - 47 C CA 57.209 - 47 C CB 33.025 - 47 C N 119.575 - 48 T HN 9.842 - 48 T HA 3.768 - 48 T C 177.120 - 48 T CA 67.400 - 48 T CB 68.588 - 48 T N 119.945 - 49 S HN 8.355 - 49 S HA 4.222 - 49 S C 177.846 - 49 S CA 62.712 - 49 S CB 62.017 - 49 S N 120.468 - 50 C HN 9.464 - 50 C HA 3.922 - 50 C C 178.868 - 50 C CA 65.960 - 50 C CB 28.378 - 50 C N 126.744 - 51 L HN 7.948 - 51 L HA 4.064 - 51 L C 178.282 - 51 L CA 58.798 - 51 L CB 40.962 - 51 L N 121.951 - 52 T HN 8.786 - 52 T HA 4.024 - 52 T C 176.926 - 52 T CA 66.901 - 52 T CB 68.415 - 52 T N 115.258 - 53 S HN 8.115 - 53 S HA 4.204 - 53 S C 177.243 - 53 S CA 61.974 - 53 S CB 62.446 - 53 S N 116.852 - 54 W HN 8.123 - 54 W HA 4.371 - 54 W C 178.768 - 54 W CA 60.207 - 54 W CB 29.112 - 54 W N 123.556 - 55 Q HN 8.502 - 55 Q HA 3.999 - 55 Q C 180.087 - 55 Q CA 59.368 - 55 Q CB 28.490 - 55 Q CG 34.549 - 55 Q N 118.044 - 56 E HN 8.467 - 56 E HA 4.057 - 56 E C 177.574 - 56 E CA 58.793 - 56 E CB 29.195 - 56 E CG 36.346 - 56 E N 119.448 - 57 S HN 7.438 - 57 S HA 4.607 - 57 S C 173.636 - 57 S CA 58.424 - 57 S CB 63.228 - 57 S N 113.752 - 58 E HN 7.855 - 58 E HA 3.772 - 58 E C 176.530 - 58 E CA 57.326 - 58 E CB 26.903 - 58 E CG 35.799 - 58 E N 115.908 - 59 G HN 7.588 - 59 G HA2 1.643 - 59 G HA3 2.949 - 59 G C 173.637 - 59 G CA 44.608 - 59 G N 108.032 - 60 Q HN 7.973 - 60 Q HA 4.366 - 60 Q C 175.895 - 60 Q CA 55.306 - 60 Q CB 29.349 - 60 Q CG 33.248 - 60 Q N 122.690 - 61 G HN 8.301 - 61 G HA2 3.700 - 61 G HA3 3.920 - 61 G C 173.036 - 61 G CA 45.094 - 61 G N 110.794 - 62 C HN 8.549 - 62 C HA 4.227 - 62 C C 175.701 - 62 C CA 56.892 - 62 C CB 32.016 - 62 C N 123.683 - 63 P HA 2.611 - 63 P C 176.930 - 63 P CA 64.573 - 63 P CB 30.834 - 63 P CG 26.061 - 64 F HN 8.968 - 64 F HA 4.250 - 64 F C 177.030 - 64 F CA 59.604 - 64 F CB 38.758 - 64 F N 117.008 - 65 C HN 7.968 - 65 C HA 4.906 - 65 C C 175.985 - 65 C CA 58.754 - 65 C CB 32.859 - 65 C N 117.505 - 66 R HN 8.761 - 66 R HA 4.365 - 66 R C 175.708 - 66 R CA 57.647 - 66 R CB 26.586 - 66 R CG 27.193 - 66 R N 118.763 - 67 C HN 8.223 - 67 C HA 4.419 - 67 C C 173.947 - 67 C CA 60.003 - 67 C CB 28.211 - 67 C N 120.627 - 68 E HN 8.416 - 68 E HA 4.025 - 68 E C 176.551 - 68 E CA 57.636 - 68 E CB 29.602 - 68 E CG 35.838 - 68 E N 122.370 - 69 I HN 8.648 - 69 I HA 4.012 - 69 I C 177.044 - 69 I CA 62.624 - 69 I CB 38.146 - 69 I N 125.988 - 70 K HN 9.185 - 70 K HA 4.434 - 70 K C 176.667 - 70 K CA 56.262 - 70 K CB 32.697 - 70 K CG 24.517 - 70 K N 128.977 - 71 G HN 7.810 - 71 G HA2 4.094 - 71 G HA3 4.159 - 71 G C 170.966 - 71 G CA 45.210 - 71 G N 107.696 - 72 T HN 8.048 - 72 T HA 5.258 - 72 T C 173.766 - 72 T CA 59.639 - 72 T CB 71.526 - 72 T N 109.122 - 73 E HN 8.912 - 73 E HA 4.954 - 73 E C 173.140 - 73 E CA 53.066 - 73 E CB 32.859 - 73 E CG 35.013 - 73 E N 121.703 - 74 P HA 4.782 - 74 P C 176.814 - 74 P CA 62.655 - 74 P CB 31.933 - 74 P CG 26.946 - 75 I HN 7.682 - 75 I HA 4.282 - 75 I C 175.297 - 75 I CA 60.340 - 75 I CB 40.203 - 75 I N 119.651 - 76 V HN 8.122 - 76 V HA 4.197 - 76 V C 175.758 - 76 V CA 61.705 - 76 V CB 33.107 - 76 V N 124.178 - 77 V HN 8.448 - 77 V HA 4.087 - 77 V C 175.280 - 77 V CA 62.069 - 77 V CB 32.384 - 77 V N 125.770 - 78 D HN 8.493 - 78 D HA 4.852 - 78 D C 174.835 - 78 D CA 52.117 - 78 D CB 41.158 - 78 D N 126.705 - 79 P HA 4.237 - 79 P C 176.599 - 79 P CA 63.511 - 79 P CB 31.629 - 79 P CG 26.543 - 80 F HN 8.191 - 80 F HA 4.463 - 80 F C 175.070 - 80 F CA 57.855 - 80 F CB 38.790 - 80 F N 119.263 - 81 D HN 7.823 - 81 D HA 4.759 - 81 D C 173.844 - 81 D CA 52.058 - 81 D CB 41.025 - 81 D N 123.530 - 82 P HA 4.296 - 82 P C 176.281 - 82 P CA 63.509 - 82 P CB 31.537 - 82 P CG 26.523 - 83 R HN 7.834 - 83 R HA 4.003 - 83 R C 176.280 - 83 R CA 57.935 - 83 R CB 31.016 - 83 R CG 26.796 - 83 R N 126.671 - 74 P HA 4.372 - 74 P C 176.626 - 74 P CA 63.125 - 74 P CB 31.599 - 74 P CG 26.893 - 75 I HN 8.144 - 75 I HA 4.086 - 75 I C 176.213 - 75 I CA 61.223 - 75 I CB 38.288 - 75 I N 121.551 - 76 V HN 8.221 - 76 V HA 4.083 - 76 V C 175.854 - 76 V CA 62.329 - 76 V CB 32.707 - 76 V N 125.930 - 77 V HN 8.412 - 77 V HA 4.038 - 77 V C 175.404 - 77 V CA 62.021 - 77 V CB 32.592 - 77 V N 125.655 - 78 D HN 8.419 - 78 D HA 4.829 - 78 D C 175.039 - 78 D CA 52.204 - 78 D CB 41.366 - 78 D N 126.226 - 79 P C 176.654 - 80 F HN 8.191 - 80 F HA 4.528 - 80 F C 175.244 - 80 F CA 57.712 - 80 F CB 38.757 - 80 F N 118.871 - 81 D HN 7.881 - 81 D HA 4.801 - 81 D C 173.931 - 81 D CA 52.290 - 81 D CB 40.918 - 81 D N 123.108 - 82 P HA 4.364 - 82 P C 176.350 - 82 P CA 63.613 - 82 P CB 31.460 - 82 P CG 26.479 - 83 R HN 7.886 - 83 R HA 4.031 - 83 R C 176.365 - 83 R CA 57.899 - 83 R CB 31.164 - 83 R N 126.759 - 76 V HA 4.086 - 76 V CA 62.256 - 77 V HN 8.204 - 77 V HA 4.049 - 77 V C 175.423 - 77 V CA 62.199 - 77 V CB 32.519 - 77 V N 125.320 - 79 P CA 66.749 - 80 F HN 8.182 - 80 F HA 4.499 - 80 F C 174.467 - 80 F CA 57.541 - 80 F CB 38.572 - 80 F N 118.611 - 81 D HN 7.490 - 81 D HA 4.698 - 81 D C 174.449 - 81 D CA 52.454 - 81 D CB 42.404 - 81 D N 120.304 - 82 P HA 4.758 - 82 P C 175.731 - 82 P CA 63.018 - 82 P CB 33.725 - 82 P CG 24.242 - 83 R HN 8.155 - 83 R HA 4.123 - 83 R CA 57.839 - 83 R CB 31.055 - 83 R N 126.527 - -S2 -11 0.751329409715 Q -12 0.74658265652 E -13 0.737740220912 Q -14 0.733741004278 Y -15 0.727054180067 E -16 0.707078078026 L -17 0.695984815333 Y -18 0.675073902882 C -19 0.629584048286 E -20 0.549740254136 M -21 0.510124177371 G -22 0.528331097859 S -23 0.602423840692 T -24 0.671434526694 F -25 0.735826352098 Q -26 0.780929710152 L -27 0.834359086921 C -28 0.836364738894 K -29 0.839836118236 I -30 0.812805657797 C -31 0.790620709205 A -32 0.765674288024 E -33 0.768932469949 N -34 0.779065266189 D -35 0.817895172386 K -36 0.847812107221 D -37 0.881831423855 V -38 0.855227957186 K -39 0.803957015658 I -41 0.782041080664 P -42 0.822904295857 C -43 0.84394956171 G -44 0.877108927621 H -45 0.888865619057 L -46 0.902062791974 M -47 0.911274512024 C -48 0.927018623775 T -49 0.931538452711 S -50 0.932305987781 C -51 0.914650482601 L -52 0.902248486218 T -53 0.889616446986 S -54 0.885704305865 W -55 0.873931722332 Q -56 0.851083267055 E -57 0.852305081349 S -58 0.859454854492 E -59 0.861511392346 G -60 0.820601721619 Q -61 0.813944427609 G -62 0.834132054807 C -63 0.875375697607 P -64 0.859226629576 F -65 0.810389461693 C -66 0.752566918535 R -67 0.718426087488 C -68 0.700846958814 E -69 0.709061174266 I -70 0.736549024967 K -71 0.776603106852 G -72 0.791680845939 T -73 0.730462532909 E -74 0.60300950648 P -75 0.492843772672 I -76 0.482977888469 V -77 0.536719616427 V -78 0.627278879832 D -79 0.646551829723 P -80 0.642104938051 F -81 0.611700692425 D -82 0.594083676767 P -83 0.575474630757 R - -pH -7.30 diff --git a/train_model/shifts/15800.tab b/train_model/shifts/15800.tab deleted file mode 100644 index efab60c..0000000 --- a/train_model/shifts/15800.tab +++ /dev/null @@ -1,811 +0,0 @@ -REMARK 1 A HN 8.330 40.313 13.866 -REMARK 1 A HA 4.470 40.313 13.866 -REMARK 1 A CA 52.155 40.313 13.866 -REMARK 1 A CB 19.495 40.313 13.866 -REMARK 1 A N 125.150 40.313 13.866 -REMARK 3 G HN 8.250 22.277 13.866 -REMARK 3 G HA2 4.450 22.277 13.866 -REMARK 3 G HA3 4.000 22.277 13.866 -REMARK 3 G CA 44.785 22.277 13.866 -REMARK 3 G N 112.420 22.277 13.866 -REMARK 26 D HN 8.230 23.547 13.866 -REMARK 26 D HA 4.530 23.547 13.866 -REMARK 26 D CA 52.095 23.547 13.866 -REMARK 26 D CB 39.315 23.547 13.866 -REMARK 26 D N 116.800 23.547 13.866 -REMARK 82 G HN 7.250 22.510 13.866 -REMARK 82 G HA2 4.100 22.510 13.866 -REMARK 82 G HA3 3.710 22.510 13.866 -REMARK 82 G CA 46.225 22.510 13.866 -REMARK 82 G N 112.600 22.510 13.866 -REMARK 83 S HN 7.560 23.420 13.866 -REMARK 83 S HA 4.910 23.420 13.866 -REMARK 83 S CA 57.325 23.420 13.866 -REMARK 83 S CB 66.275 23.420 13.866 -REMARK 83 S N 113.130 23.420 13.866 -REMARK 134 D HN 8.530 31.420 13.866 -REMARK 134 D HA 4.550 31.420 13.866 -REMARK 134 D CA 55.625 31.420 13.866 -REMARK 134 D CB 42.785 31.420 13.866 -REMARK 134 D N 128.060 31.420 13.866 - -DATA SEQUENCE ACGLVASNLN LKPGECLRVR GEVAPDAKSF VLNLGKDSNN LCLHFNPRFN -DATA SEQUENCE AHGDANTIVC NSKDGGAWGT EQREAVFPFQ PGSVAEVCIT FDQANLTVKL -DATA SEQUENCE PDGYEFKFPN RLNLEAINYM AADGDFKIKC VAFD - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 4 L HN 7.700 - 4 L HA 4.280 - 4 L CA 56.525 - 4 L CB 43.825 - 4 L CG 27.265 - 4 L N 121.730 - 5 V HN 8.020 - 5 V HA 4.720 - 5 V CA 62.155 - 5 V CB 34.035 - 5 V N 123.520 - 6 A HN 9.580 - 6 A HA 5.670 - 6 A CA 50.285 - 6 A CB 19.655 - 6 A N 129.910 - 7 S HN 9.340 - 7 S HA 5.660 - 7 S CA 56.705 - 7 S CB 65.875 - 7 S N 114.770 - 8 N HN 8.320 - 8 N HA 4.490 - 8 N CA 54.315 - 8 N CB 36.845 - 8 N N 115.440 - 9 L HN 7.970 - 9 L HA 3.730 - 9 L CA 57.665 - 9 L CB 42.215 - 9 L CG 27.805 - 9 L N 115.170 - 10 N HN 8.580 - 10 N HA 4.130 - 10 N CA 53.355 - 10 N CB 38.175 - 10 N N 114.720 - 11 L HN 8.080 - 11 L HA 4.460 - 11 L CA 55.655 - 11 L CB 43.765 - 11 L CG 27.575 - 11 L N 120.450 - 12 K HN 8.510 - 12 K HA 4.950 - 12 K CA 53.375 - 12 K CB 33.775 - 12 K N 127.390 - 13 P HA 3.490 - 13 P CA 64.055 - 13 P CB 31.615 - 13 P CG 27.915 - 14 G HN 8.780 - 14 G HA2 4.340 - 14 G HA3 3.590 - 14 G CA 44.955 - 14 G N 113.870 - 15 E HN 8.020 - 15 E HA 4.560 - 15 E CA 56.535 - 15 E CB 33.515 - 15 E CG 37.295 - 15 E N 121.190 - 16 C HN 8.720 - 16 C HA 5.190 - 16 C CA 56.815 - 16 C CB 30.125 - 16 C N 120.400 - 17 L HN 8.930 - 17 L HA 4.930 - 17 L CA 53.405 - 17 L CB 45.065 - 17 L N 128.320 - 18 R HN 9.150 - 18 R HA 5.140 - 18 R CA 54.735 - 18 R CB 32.795 - 18 R CG 28.205 - 18 R N 127.230 - 19 V HN 8.860 - 19 V HA 4.800 - 19 V CA 60.965 - 19 V CB 32.725 - 19 V N 123.820 - 20 R HN 9.050 - 20 R HA 5.630 - 20 R CA 54.035 - 20 R CB 28.195 - 20 R CG 28.515 - 20 R N 127.330 - 21 G HN 9.130 - 21 G HA2 4.240 - 21 G HA3 2.720 - 21 G CA 45.755 - 21 G N 114.500 - 22 E HN 8.380 - 22 E HA 4.550 - 22 E CA 54.495 - 22 E CB 31.955 - 22 E CG 35.855 - 22 E N 119.130 - 23 V HN 8.990 - 23 V HA 4.150 - 23 V CA 62.465 - 23 V CB 31.915 - 23 V N 129.820 - 24 A HN 7.840 - 24 A HA 4.410 - 24 A CA 52.355 - 24 A CB 17.995 - 24 A N 133.090 - 25 P HA 4.020 - 25 P CA 64.375 - 25 P CB 31.645 - 25 P CG 27.895 - 27 A HN 6.720 - 27 A HA 3.670 - 27 A CA 53.545 - 27 A CB 18.405 - 27 A N 118.840 - 28 K HN 9.560 - 28 K HA 4.620 - 28 K CA 57.285 - 28 K CB 33.825 - 28 K CG 25.045 - 28 K N 118.770 - 29 S HN 8.340 - 29 S HA 5.260 - 29 S CA 57.785 - 29 S CB 64.435 - 29 S N 114.190 - 30 F HN 8.160 - 30 F HA 5.240 - 30 F CA 57.455 - 30 F CB 42.825 - 30 F N 118.740 - 31 V HN 8.900 - 31 V HA 4.990 - 31 V CA 60.455 - 31 V CB 37.515 - 31 V N 120.410 - 32 L HN 8.780 - 32 L HA 5.240 - 32 L CA 54.315 - 32 L CB 45.705 - 32 L N 123.810 - 33 N HN 9.590 - 33 N HA 6.140 - 33 N CA 51.325 - 33 N CB 41.535 - 33 N N 123.600 - 34 L HN 9.580 - 34 L HA 5.710 - 34 L CA 53.065 - 34 L CB 46.605 - 34 L N 120.370 - 35 G HN 9.110 - 35 G HA2 5.060 - 35 G HA3 4.280 - 35 G CA 47.805 - 35 G N 107.930 - 36 K HN 9.000 - 36 K HA 4.710 - 36 K CA 58.405 - 36 K CB 34.685 - 36 K CG 24.695 - 36 K N 128.560 - 37 D HN 7.890 - 37 D HA 3.430 - 37 D CA 52.785 - 37 D CB 40.185 - 37 D N 114.270 - 38 S HN 7.950 - 38 S HA 3.430 - 38 S CA 61.345 - 38 S CB 62.755 - 38 S N 109.930 - 39 N HN 7.860 - 39 N HA 4.550 - 39 N CA 52.725 - 39 N CB 41.065 - 39 N N 117.700 - 40 N HN 7.450 - 40 N HA 5.470 - 40 N CA 52.785 - 40 N CB 41.635 - 40 N N 122.780 - 41 L HN 9.650 - 41 L HA 5.010 - 41 L CA 53.405 - 41 L CB 42.785 - 41 L N 122.790 - 42 C HN 8.810 - 42 C HA 4.960 - 42 C CA 56.375 - 42 C CB 29.095 - 42 C N 118.680 - 43 L HN 8.170 - 43 L HA 4.730 - 43 L CA 56.645 - 43 L CB 46.015 - 43 L N 120.450 - 44 H HN 9.160 - 44 H HA 5.700 - 44 H CA 55.065 - 44 H CB 29.025 - 44 H N 129.650 - 45 F HN 9.050 - 45 F HA 4.800 - 45 F CA 56.195 - 45 F CB 40.305 - 45 F N 127.870 - 46 N HN 8.430 - 46 N HA 5.340 - 46 N CA 49.215 - 46 N CB 40.925 - 46 N N 123.030 - 47 P HA 3.890 - 47 P CA 63.235 - 47 P CB 30.875 - 47 P CG 28.995 - 48 R HN 8.700 - 48 R HA 4.380 - 48 R CA 54.435 - 48 R CB 31.575 - 48 R N 126.030 - 49 F HN 8.060 - 49 F HA 4.040 - 49 F CA 59.775 - 49 F CB 38.475 - 49 F N 123.450 - 50 N HN 8.080 - 50 N HA 4.940 - 50 N CA 53.525 - 50 N CB 39.145 - 50 N N 116.270 - 51 A HN 8.390 - 51 A HA 4.390 - 51 A CA 52.645 - 51 A CB 19.655 - 51 A N 124.370 - 52 H HN 8.900 - 52 H HA 4.730 - 52 H CA 56.535 - 52 H CB 25.905 - 52 H N 116.760 - 53 G HN 8.540 - 53 G HA2 4.170 - 53 G HA3 3.560 - 53 G CA 45.275 - 53 G N 106.950 - 54 D HN 7.980 - 54 D HA 4.780 - 54 D CA 53.835 - 54 D CB 44.155 - 54 D N 120.370 - 55 A HN 8.110 - 55 A HA 4.540 - 55 A CA 50.655 - 55 A CB 18.405 - 55 A N 122.030 - 56 N HN 8.100 - 56 N HA 4.040 - 56 N CA 52.785 - 56 N CB 36.535 - 56 N N 125.420 - 57 T HN 7.640 - 57 T HA 4.620 - 57 T CA 61.225 - 57 T CB 72.885 - 57 T N 112.330 - 58 I HN 9.120 - 58 I HA 3.940 - 58 I CA 61.585 - 58 I CB 38.405 - 58 I N 126.730 - 59 V HN 7.340 - 59 V HA 4.360 - 59 V CA 61.815 - 59 V CB 33.575 - 59 V N 128.980 - 60 C HN 8.920 - 60 C HA 5.930 - 60 C CA 56.015 - 60 C CB 30.275 - 60 C N 122.810 - 61 N HN 8.860 - 61 N HA 5.250 - 61 N CA 51.055 - 61 N CB 43.135 - 61 N N 118.340 - 62 S HN 10.180 - 62 S HA 4.780 - 62 S CA 56.665 - 62 S CB 66.735 - 62 S N 115.110 - 63 K HN 8.900 - 63 K HA 4.630 - 63 K CA 55.905 - 63 K CB 37.265 - 63 K CG 25.135 - 63 K N 121.600 - 64 D HN 8.530 - 64 D HA 5.000 - 64 D CA 52.385 - 64 D CB 42.765 - 64 D N 126.020 - 66 G HN 8.150 - 66 G HA2 4.230 - 66 G HA3 3.130 - 66 G CA 44.505 - 66 G N 103.130 - 67 A HN 7.420 - 67 A HA 4.610 - 67 A CA 50.475 - 67 A CB 20.135 - 67 A N 123.360 - 68 W HN 8.690 - 68 W HA 4.960 - 68 W CA 57.565 - 68 W CB 30.915 - 68 W N 127.590 - 69 G HN 8.230 - 69 G HA2 4.550 - 69 G HA3 3.640 - 69 G CA 44.735 - 69 G N 110.240 - 70 T HN 8.290 - 70 T HA 4.480 - 70 T CA 62.635 - 70 T CB 63.375 - 70 T N 118.660 - 71 E HN 8.950 - 71 E HA 4.460 - 71 E CA 57.785 - 71 E CB 30.895 - 71 E CG 37.015 - 71 E N 128.050 - 72 Q HN 9.160 - 72 Q HA 4.770 - 72 Q CA 55.285 - 72 Q CB 33.355 - 72 Q CG 34.435 - 72 Q N 122.770 - 73 R HN 8.810 - 73 R HA 5.240 - 73 R CA 54.765 - 73 R CB 32.735 - 73 R CG 29.275 - 73 R N 125.420 - 74 E HN 8.350 - 74 E CA 54.035 - 74 E CB 29.655 - 74 E N 120.940 - 75 A HN 8.620 - 75 A HA 4.540 - 75 A CA 52.095 - 75 A CB 19.655 - 75 A N 125.070 - 76 V HN 7.150 - 76 V HA 3.980 - 76 V CA 61.565 - 76 V CB 32.975 - 76 V N 115.440 - 77 F HN 8.510 - 77 F HA 4.480 - 77 F CA 57.715 - 77 F CB 36.865 - 77 F N 122.210 - 78 P HA 4.730 - 78 P CA 62.175 - 78 P CB 30.075 - 78 P CG 26.925 - 79 F HN 6.280 - 79 F HA 4.730 - 79 F CA 56.835 - 79 F CB 42.665 - 79 F N 114.960 - 80 Q HN 9.160 - 80 Q HA 5.210 - 80 Q CA 52.785 - 80 Q CB 31.115 - 80 Q CG 33.365 - 80 Q N 120.580 - 81 P HA 3.980 - 81 P CA 63.515 - 81 P CB 31.955 - 81 P CG 28.095 - 84 V HN 8.470 - 84 V HA 4.700 - 84 V CA 62.785 - 84 V CB 30.905 - 84 V N 122.280 - 85 A HN 9.190 - 85 A HA 4.900 - 85 A CA 51.125 - 85 A CB 23.565 - 85 A N 128.340 - 86 E HN 7.980 - 86 E HA 5.650 - 86 E CA 54.655 - 86 E CB 33.835 - 86 E CG 37.895 - 86 E N 121.850 - 87 V HN 8.900 - 87 V HA 4.650 - 87 V CA 60.025 - 87 V CB 35.235 - 87 V N 123.000 - 88 C HN 8.230 - 88 C HA 5.580 - 88 C CA 56.335 - 88 C CB 29.585 - 88 C N 122.950 - 89 I HN 9.550 - 89 I HA 4.960 - 89 I CA 60.305 - 89 I CB 41.675 - 89 I N 127.660 - 90 T HN 8.840 - 90 T HA 4.850 - 90 T CA 60.815 - 90 T CB 71.095 - 90 T N 120.940 - 91 F HN 9.090 - 91 F HA 5.350 - 91 F CA 56.325 - 91 F CB 42.265 - 91 F N 123.210 - 92 D HN 8.130 - 92 D HA 4.150 - 92 D CA 52.665 - 92 D CB 42.905 - 92 D N 122.260 - 93 Q HN 8.440 - 93 Q HA 3.930 - 93 Q CA 59.085 - 93 Q CB 28.615 - 93 Q CG 34.215 - 93 Q N 114.980 - 94 A HN 8.560 - 94 A HA 4.600 - 94 A CA 53.535 - 94 A CB 21.015 - 94 A N 119.390 - 95 N HN 8.560 - 95 N HA 5.210 - 95 N CA 53.045 - 95 N CB 43.925 - 95 N N 116.780 - 96 L HN 9.800 - 96 L HA 5.080 - 96 L CA 56.525 - 96 L CB 42.545 - 96 L CG 30.275 - 96 L N 122.220 - 97 T HN 8.980 - 97 T HA 4.710 - 97 T CA 63.645 - 97 T CB 69.475 - 97 T N 119.080 - 98 V HN 8.740 - 98 V HA 4.220 - 98 V CA 60.715 - 98 V CB 31.665 - 98 V N 128.990 - 99 K HN 9.020 - 99 K HA 4.910 - 99 K CA 55.015 - 99 K CB 34.595 - 99 K CG 24.885 - 99 K N 126.680 - 100 L HN 9.070 - 100 L HA 4.680 - 100 L CA 52.775 - 100 L CB 40.285 - 100 L N 125.810 - 101 P HA 4.490 - 101 P CA 64.805 - 101 P CB 32.345 - 101 P CG 27.895 - 102 D HN 8.150 - 102 D HA 4.390 - 102 D CA 54.455 - 102 D CB 40.085 - 102 D N 114.140 - 103 G HN 8.280 - 103 G HA2 4.240 - 103 G HA3 3.500 - 103 G CA 45.275 - 103 G N 107.710 - 104 Y HA 4.600 - 104 Y CA 55.755 - 104 Y CB 42.985 - 105 E HN 9.040 - 105 E HA 5.600 - 105 E CA 54.035 - 105 E CB 33.825 - 105 E CG 36.255 - 105 E N 127.330 - 106 F HN 8.510 - 106 F HA 5.000 - 106 F CA 55.475 - 106 F CB 42.285 - 106 F N 117.860 - 107 K HN 8.640 - 107 K HA 5.470 - 107 K CA 54.235 - 107 K CB 35.745 - 107 K CG 25.205 - 107 K N 118.840 - 108 F HN 9.150 - 108 F HA 5.380 - 108 F CA 54.535 - 108 F CB 43.955 - 108 F N 125.050 - 109 P HA 4.780 - 109 P CA 62.895 - 109 P CB 31.935 - 109 P CG 27.565 - 110 N HN 8.150 - 110 N HA 4.690 - 110 N CA 51.285 - 110 N CB 35.285 - 110 N N 118.740 - 111 R HN 8.540 - 111 R HA 4.110 - 111 R CA 59.035 - 111 R CB 29.665 - 111 R N 124.010 - 112 L HN 8.520 - 112 L HA 4.380 - 112 L CA 55.335 - 112 L CB 42.775 - 112 L N 118.260 - 113 N HN 7.920 - 113 N HA 4.370 - 113 N CA 54.015 - 113 N CB 37.425 - 113 N N 116.110 - 114 L HN 7.710 - 114 L HA 4.250 - 114 L CA 55.905 - 114 L CB 41.955 - 114 L N 116.050 - 115 E HN 9.030 - 115 E HA 4.370 - 115 E CA 56.535 - 115 E CB 30.695 - 115 E CG 36.375 - 115 E N 120.100 - 116 A HN 7.410 - 116 A HA 5.040 - 116 A CA 51.295 - 116 A CB 21.875 - 116 A N 118.920 - 117 I HN 8.800 - 117 I HA 3.850 - 117 I CA 61.625 - 117 I CB 39.245 - 117 I N 120.730 - 118 N HN 7.780 - 118 N HA 5.280 - 118 N CA 53.885 - 118 N CB 43.285 - 118 N N 123.990 - 119 Y HN 8.280 - 119 Y HA 5.350 - 119 Y CA 56.945 - 119 Y CB 42.205 - 119 Y N 123.170 - 120 M HN 8.590 - 120 M HA 5.360 - 120 M CA 53.565 - 120 M CB 37.555 - 120 M CG 32.045 - 120 M N 126.990 - 121 A HN 8.940 - 121 A HA 5.340 - 121 A CA 50.945 - 121 A CB 24.125 - 121 A N 125.300 - 122 A HN 8.690 - 122 A HA 5.670 - 122 A CA 49.815 - 122 A CB 23.025 - 122 A N 124.570 - 123 D HN 9.010 - 123 D HA 5.210 - 123 D CA 52.585 - 123 D CB 45.515 - 123 D N 119.260 - 124 G HN 8.580 - 124 G HA2 4.540 - 124 G HA3 4.030 - 124 G CA 45.875 - 124 G N 108.300 - 125 D HN 8.770 - 125 D HA 4.820 - 125 D CA 55.545 - 125 D CB 40.905 - 125 D N 123.790 - 126 F HN 8.120 - 126 F HA 4.990 - 126 F CA 55.825 - 126 F CB 43.375 - 126 F N 123.140 - 127 K HN 8.150 - 127 K HA 4.460 - 127 K CA 54.655 - 127 K CB 34.455 - 127 K CG 24.765 - 127 K N 128.250 - 128 I HN 8.540 - 128 I HA 3.340 - 128 I CA 62.925 - 128 I CB 37.065 - 128 I N 127.360 - 129 K HN 9.250 - 129 K CA 55.285 - 129 K CB 32.105 - 129 K N 124.620 - 130 C HN 8.240 - 130 C HA 5.230 - 130 C CA 58.405 - 130 C CB 29.455 - 130 C N 119.340 - 131 V HN 8.980 - 131 V HA 4.720 - 131 V CA 61.095 - 131 V CB 34.325 - 131 V N 127.500 - 132 A HN 9.060 - 132 A HA 4.980 - 132 A CA 50.145 - 132 A CB 21.705 - 132 A N 128.490 - 133 F HN 8.340 - 133 F HA 5.180 - 133 F CA 55.735 - 133 F CB 39.875 - 133 F N 120.310 - -S2 -4 0.821717866575 L -5 0.850985349408 V -6 0.900390894393 A -7 0.908896762192 S -8 0.885007293817 N -9 0.850069553042 L -10 0.813846306587 N -11 0.807007596838 L -12 0.818410873228 K -13 0.827843497279 P -14 0.822273474698 G -15 0.823634225306 E -16 0.850680519306 C -17 0.881696377105 L -18 0.904717865848 R -19 0.908986255777 V -20 0.906697342602 R -21 0.876512823874 G -22 0.813949888204 E -23 0.774727978125 V -24 0.767659450853 A -25 0.805775921937 P -27 0.845253283239 A -28 0.841835144188 K -29 0.858306308507 S -30 0.878067733882 F -31 0.909724764295 V -32 0.925714295816 L -33 0.935534249902 N -34 0.932529368517 L -35 0.921385606529 G -36 0.915918618975 K -37 0.909816548702 D -38 0.902723530572 S -39 0.882362414533 N -40 0.874371959602 N -41 0.870143018621 L -42 0.878387816145 C -43 0.877372362135 L -44 0.879168134792 H -45 0.862210751095 F -46 0.846096327813 N -47 0.82764805558 P -48 0.819757077158 R -49 0.792528501923 F -50 0.72588994354 N -51 0.682131834312 A -52 0.680646697726 H -53 0.733478484925 G -54 0.793818152259 D -55 0.82897992968 A -56 0.833234952357 N -57 0.802620928383 T -58 0.808872315539 I -59 0.836088072075 V -60 0.892258717715 C -61 0.892428090306 N -62 0.869648791334 S -63 0.836998600176 K -64 0.825394076965 D -66 0.834995817068 G -67 0.828599324635 A -68 0.822439986213 W -69 0.824961041214 G -70 0.833832495553 T -71 0.845423590344 E -72 0.857026584706 Q -73 0.859480583721 R -74 0.816609310395 E -75 0.7660076626 A -76 0.754479700469 V -77 0.786808386987 F -78 0.84078889704 P -79 0.855589087691 F -80 0.848312722222 Q -81 0.801549229414 P -84 0.813735280329 V -85 0.868930537917 A -86 0.905819189921 E -87 0.914043918743 V -88 0.910410993192 C -89 0.900317890975 I -90 0.884244059016 T -91 0.876285438163 F -92 0.863098755516 D -93 0.856797535207 Q -94 0.841036508853 A -95 0.840212834442 N -96 0.843051297651 L -97 0.852430016051 T -98 0.844879189518 V -99 0.824565471979 K -100 0.802649853768 L -101 0.788086304319 P -102 0.796868301646 D -103 0.824919344195 G -104 0.868500631322 Y -105 0.906601334649 E -106 0.921233708628 F -107 0.919088129516 K -108 0.889036409495 F -109 0.848830776517 P -110 0.798380643401 N -111 0.771860818706 R -112 0.734599370248 L -113 0.713397668863 N -114 0.725575449273 L -115 0.761218982572 E -116 0.819865924221 A -117 0.832333212346 I -118 0.867653245438 N -119 0.888817661178 Y -120 0.921286959374 M -121 0.926534152446 A -122 0.912424583559 A -123 0.879647215722 D -124 0.858712838145 G -125 0.854974223995 D -126 0.86961572584 F -127 0.878854497417 K -128 0.879629536855 I -129 0.873606445935 K -130 0.863744858131 C -131 0.853119866684 V -132 0.845157647442 A -133 0.841195853294 F - -pH -5.20 diff --git a/train_model/shifts/15808.tab b/train_model/shifts/15808.tab deleted file mode 100644 index bf5a96b..0000000 --- a/train_model/shifts/15808.tab +++ /dev/null @@ -1,794 +0,0 @@ -REMARK 85 E HN 8.622 23.960 14.400 -REMARK 85 E HA 3.915 23.960 14.400 -REMARK 85 E C 178.478 23.960 14.400 -REMARK 85 E CA 59.834 23.960 14.400 -REMARK 85 E CB 29.046 23.960 14.400 -REMARK 85 E CG 37.180 23.960 14.400 -REMARK 85 E N 115.255 23.960 14.400 -REMARK 86 D HN 7.784 24.560 14.400 -REMARK 86 D HA 4.469 24.560 14.400 -REMARK 86 D C 178.180 24.560 14.400 -REMARK 86 D CA 56.842 24.560 14.400 -REMARK 86 D CB 41.411 24.560 14.400 -REMARK 86 D N 118.293 24.560 14.400 -REMARK 87 I HN 7.753 23.287 14.400 -REMARK 87 I HA 3.866 23.287 14.400 -REMARK 87 I C 176.953 23.287 14.400 -REMARK 87 I CA 63.690 23.287 14.400 -REMARK 87 I CB 37.718 23.287 14.400 -REMARK 87 I N 118.980 23.287 14.400 -REMARK 88 V HN 7.895 24.220 14.400 -REMARK 88 V HA 3.874 24.220 14.400 -REMARK 88 V C 177.763 24.220 14.400 -REMARK 88 V CA 65.347 24.220 14.400 -REMARK 88 V CB 32.180 24.220 14.400 -REMARK 88 V N 114.392 24.220 14.400 -REMARK 89 N HN 7.960 25.550 14.400 -REMARK 89 N HA 4.822 25.550 14.400 -REMARK 89 N C 175.300 25.550 14.400 -REMARK 89 N CA 53.880 25.550 14.400 -REMARK 89 N CB 39.033 25.550 14.400 -REMARK 89 N N 116.417 25.550 14.400 -REMARK 90 T HN 7.407 25.737 14.400 -REMARK 90 T HA 4.450 25.737 14.400 -REMARK 90 T C 173.736 25.737 14.400 -REMARK 90 T CA 61.111 25.737 14.400 -REMARK 90 T CB 69.509 25.737 14.400 -REMARK 90 T N 115.094 25.737 14.400 -REMARK 91 A HN 8.681 24.453 14.400 -REMARK 91 A HA 4.113 24.453 14.400 -REMARK 91 A C 178.596 24.453 14.400 -REMARK 91 A CA 55.125 24.453 14.400 -REMARK 91 A CB 18.232 24.453 14.400 -REMARK 91 A N 129.096 24.453 14.400 -REMARK 111 G HN 8.272 24.710 14.400 -REMARK 111 G HA2 3.781 24.710 14.400 -REMARK 111 G HA3 3.946 24.710 14.400 -REMARK 111 G C 173.811 24.710 14.400 -REMARK 111 G CA 45.337 24.710 14.400 -REMARK 111 G N 110.228 24.710 14.400 -REMARK 112 A HN 7.921 27.460 14.400 -REMARK 112 A HA 4.429 27.460 14.400 -REMARK 112 A C 176.988 27.460 14.400 -REMARK 112 A CA 52.263 27.460 14.400 -REMARK 112 A CB 19.404 27.460 14.400 -REMARK 112 A N 123.864 27.460 14.400 -REMARK 113 Q HN 8.073 28.883 14.400 -REMARK 113 Q HA 4.197 28.883 14.400 -REMARK 113 Q C 180.949 28.883 14.400 -REMARK 113 Q CA 57.428 28.883 14.400 -REMARK 113 Q CB 29.956 28.883 14.400 -REMARK 113 Q CG 32.195 28.883 14.400 -REMARK 113 Q N 125.128 28.883 14.400 - -DATA SEQUENCE GSETSAKEGL LLWCQRKTAP YKNVNVQNFH ISWKDGLAFN ALIHRHRPEL -DATA SEQUENCE IEYDKLRKDD PVTNLNNAFE VAEKYLDIPK MLDAEDIVNT ARPDEKAIMT -DATA SEQUENCE YVSSFYHAFS GAQ -DATA SEQUENCE YVSSFYHAFS GAQ - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 E HA 4.372 - 3 E C 177.229 - 3 E CA 57.342 - 3 E CB 29.774 - 3 E CG 35.269 - 4 T HN 8.223 - 4 T HA 4.325 - 4 T C 175.017 - 4 T CA 62.595 - 4 T CB 69.416 - 4 T N 115.479 - 6 A HA 4.231 - 6 A C 179.107 - 6 A CA 53.801 - 6 A CB 18.445 - 7 K HN 8.170 - 7 K HA 4.013 - 7 K C 177.539 - 7 K CA 59.186 - 7 K CB 33.025 - 7 K CG 29.548 - 7 K N 120.551 - 8 E HN 8.329 - 8 E HA 4.109 - 8 E C 179.113 - 8 E CA 59.019 - 8 E CB 29.564 - 8 E CG 36.647 - 8 E N 119.615 - 9 G HN 8.387 - 9 G HA2 3.943 - 9 G HA3 4.006 - 9 G C 176.372 - 9 G CA 46.663 - 9 G N 108.226 - 10 L HN 8.119 - 10 L HA 4.248 - 10 L C 179.563 - 10 L CA 57.500 - 10 L CB 41.807 - 10 L CG 26.974 - 10 L N 124.689 - 11 L HN 8.759 - 11 L HA 3.970 - 11 L C 178.598 - 11 L CA 58.865 - 11 L CB 40.984 - 11 L CG 26.331 - 11 L N 122.823 - 12 L HN 8.078 - 12 L HA 4.282 - 12 L C 179.385 - 12 L CA 57.873 - 12 L CB 41.815 - 12 L CG 26.728 - 12 L N 119.780 - 13 W HN 8.235 - 13 W HA 4.308 - 13 W C 178.130 - 13 W CA 62.740 - 13 W CB 28.309 - 13 W N 121.077 - 14 C HN 8.817 - 14 C HA 3.796 - 14 C C 178.881 - 14 C CA 64.413 - 14 C CB 27.829 - 14 C N 116.254 - 15 Q HN 8.832 - 15 Q HA 3.669 - 15 Q C 178.160 - 15 Q CA 59.575 - 15 Q CB 27.593 - 15 Q CG 34.070 - 15 Q N 122.172 - 16 R HN 8.605 - 16 R HA 4.085 - 16 R C 180.628 - 16 R CA 59.258 - 16 R CB 30.140 - 16 R CG 27.575 - 16 R N 120.012 - 17 K HN 8.251 - 17 K HA 3.961 - 17 K C 176.849 - 17 K CA 55.963 - 17 K CB 32.150 - 17 K CG 22.659 - 17 K N 116.007 - 18 T HN 7.329 - 18 T HA 4.603 - 18 T C 174.895 - 18 T CA 60.863 - 18 T CB 69.606 - 18 T N 102.177 - 19 A HN 7.136 - 19 A HA 4.236 - 19 A C 175.601 - 19 A CA 56.069 - 19 A CB 16.338 - 19 A N 128.165 - 20 P HA 4.261 - 20 P C 175.764 - 20 P CA 64.544 - 20 P CB 31.072 - 20 P CG 27.306 - 21 Y HN 7.544 - 21 Y HA 4.210 - 21 Y C 175.896 - 21 Y CA 57.211 - 21 Y CB 36.999 - 21 Y N 118.587 - 22 K HN 8.542 - 22 K HA 4.187 - 22 K C 176.703 - 22 K CA 57.619 - 22 K CB 31.654 - 22 K CG 24.620 - 22 K N 123.109 - 23 N HN 8.072 - 23 N HA 4.630 - 23 N C 173.282 - 23 N CA 51.627 - 23 N CB 36.854 - 23 N N 114.555 - 24 V HN 7.498 - 24 V HA 3.878 - 24 V C 174.197 - 24 V CA 60.926 - 24 V CB 34.652 - 24 V N 119.240 - 25 N HN 8.740 - 25 N HA 4.594 - 25 N C 174.181 - 25 N CA 52.258 - 25 N CB 38.738 - 25 N N 124.094 - 26 V HN 9.088 - 26 V HA 3.292 - 26 V C 175.203 - 26 V CA 64.228 - 26 V CB 30.947 - 26 V N 125.294 - 27 Q HN 8.147 - 27 Q HA 4.219 - 27 Q C 173.885 - 27 Q CA 54.556 - 27 Q CB 31.978 - 27 Q CG 32.543 - 27 Q N 125.560 - 28 N HN 7.541 - 28 N HA 4.251 - 28 N C 173.691 - 28 N CA 51.761 - 28 N CB 39.376 - 28 N N 113.110 - 29 F HN 9.337 - 29 F HA 5.176 - 29 F C 171.870 - 29 F CA 58.645 - 29 F CB 38.569 - 29 F N 116.967 - 30 H HN 8.534 - 30 H HA 5.040 - 30 H C 176.889 - 30 H CA 56.812 - 30 H CB 31.600 - 30 H N 113.004 - 31 I HA 3.934 - 31 I C 178.515 - 31 I CA 66.252 - 31 I CB 38.840 - 32 S HN 9.417 - 32 S HA 4.377 - 32 S C 173.728 - 32 S CA 61.649 - 32 S CB 63.995 - 32 S N 117.726 - 33 W HN 8.255 - 33 W HA 4.224 - 33 W C 177.118 - 33 W CA 57.248 - 33 W CB 29.228 - 33 W N 120.201 - 34 K HN 7.393 - 34 K HA 3.977 - 34 K C 175.197 - 34 K CA 59.640 - 34 K CB 33.858 - 34 K CG 25.610 - 34 K N 120.575 - 35 D HN 7.868 - 35 D HA 4.769 - 35 D C 177.169 - 35 D CA 53.475 - 35 D CB 40.350 - 35 D N 111.501 - 36 G HN 7.507 - 36 G HA2 4.072 - 36 G HA3 4.134 - 36 G C 175.666 - 36 G CA 47.141 - 36 G N 103.461 - 37 L HN 8.903 - 37 L HA 3.933 - 37 L C 178.708 - 37 L CA 58.987 - 37 L CB 39.528 - 37 L CG 26.963 - 37 L N 125.210 - 38 A HN 8.858 - 38 A HA 3.634 - 38 A C 179.300 - 38 A CA 56.091 - 38 A CB 17.032 - 38 A N 121.676 - 39 F HN 8.307 - 39 F HA 4.476 - 39 F C 177.992 - 39 F CA 62.797 - 39 F CB 40.745 - 39 F N 114.126 - 40 N HN 7.291 - 40 N HA 4.354 - 40 N C 176.839 - 40 N CA 58.060 - 40 N CB 41.235 - 40 N N 114.919 - 41 A HN 9.251 - 41 A HA 3.045 - 41 A C 177.991 - 41 A CA 55.259 - 41 A CB 17.320 - 41 A N 124.883 - 42 L HN 8.064 - 42 L HA 3.722 - 42 L C 179.079 - 42 L CA 57.752 - 42 L CB 43.359 - 42 L CG 26.967 - 42 L N 115.688 - 43 I HN 7.343 - 43 I HA 3.959 - 43 I C 177.189 - 43 I CA 65.781 - 43 I CB 38.876 - 43 I N 116.357 - 44 H HN 8.957 - 44 H HA 3.712 - 44 H C 175.470 - 44 H CA 60.874 - 44 H CB 31.267 - 44 H N 123.027 - 45 R HN 8.459 - 45 R HA 3.927 - 45 R C 176.366 - 45 R CA 56.185 - 45 R CB 29.127 - 45 R CG 26.440 - 45 R N 116.654 - 46 H HN 7.005 - 46 H HA 4.313 - 46 H C 175.151 - 46 H CA 58.752 - 46 H CB 31.022 - 46 H N 113.994 - 47 R HN 8.712 - 47 R HA 4.876 - 47 R C 172.478 - 47 R CA 51.203 - 47 R CB 29.890 - 47 R CG 25.498 - 47 R N 120.013 - 48 P HA 4.104 - 48 P C 177.723 - 48 P CA 64.956 - 48 P CB 30.717 - 48 P CG 26.949 - 49 E HN 9.881 - 49 E HA 4.299 - 49 E C 177.596 - 49 E CA 57.295 - 49 E CB 27.430 - 49 E CG 35.223 - 49 E N 118.640 - 50 L HN 7.912 - 50 L HA 4.239 - 50 L C 176.547 - 50 L CA 55.026 - 50 L CB 43.044 - 50 L CG 26.471 - 50 L N 118.693 - 51 I HN 7.111 - 51 I HA 4.565 - 51 I C 175.008 - 51 I CA 57.140 - 51 I CB 41.871 - 51 I N 116.217 - 52 E HN 8.997 - 52 E HA 4.748 - 52 E C 176.930 - 52 E CA 54.078 - 52 E CB 27.461 - 52 E CG 36.239 - 52 E N 129.336 - 53 Y HN 7.451 - 53 Y HA 3.368 - 53 Y C 177.096 - 53 Y CA 62.972 - 53 Y CB 38.583 - 53 Y N 124.445 - 54 D HN 8.592 - 54 D HA 4.290 - 54 D C 176.592 - 54 D CA 55.778 - 54 D CB 40.099 - 54 D N 114.816 - 55 K HN 7.246 - 55 K HA 4.217 - 55 K C 177.121 - 55 K CA 56.036 - 55 K CB 33.188 - 55 K CG 25.159 - 55 K N 116.735 - 56 L HN 7.158 - 56 L HA 4.255 - 56 L C 177.435 - 56 L CA 54.726 - 56 L CB 40.655 - 56 L CG 25.833 - 56 L N 120.285 - 57 R HN 8.984 - 57 R HA 4.576 - 57 R C 177.587 - 57 R CA 54.329 - 57 R CB 32.830 - 57 R CG 26.860 - 57 R N 123.079 - 58 K HA 3.674 - 58 K C 175.251 - 58 K CA 59.119 - 58 K CB 32.706 - 58 K CG 24.479 - 59 D HN 7.957 - 59 D HA 4.543 - 59 D C 174.585 - 59 D CA 53.264 - 59 D CB 39.838 - 59 D N 112.727 - 60 D HN 7.230 - 60 D HA 5.231 - 60 D CA 51.281 - 60 D CB 40.987 - 60 D N 118.481 - 61 P HA 4.383 - 61 P C 178.604 - 61 P CA 65.398 - 61 P CB 33.010 - 62 V HN 8.332 - 62 V HA 3.444 - 62 V C 177.990 - 62 V CA 67.763 - 62 V CB 31.327 - 62 V N 119.377 - 63 T HN 7.007 - 63 T HA 3.896 - 63 T C 177.115 - 63 T CA 65.464 - 63 T CB 67.788 - 63 T N 116.676 - 64 N HN 7.707 - 64 N HA 4.174 - 64 N C 178.747 - 64 N CA 56.284 - 64 N CB 38.016 - 64 N N 120.848 - 65 L HN 8.933 - 65 L HA 3.483 - 65 L C 175.887 - 65 L CA 58.039 - 65 L CB 42.564 - 65 L CG 27.696 - 65 L N 123.599 - 66 N HN 8.070 - 66 N HA 4.353 - 66 N C 177.971 - 66 N CA 56.303 - 66 N CB 37.770 - 66 N N 114.135 - 67 N HN 8.404 - 67 N HA 4.463 - 67 N C 176.553 - 67 N CA 57.700 - 67 N CB 40.101 - 67 N N 118.204 - 68 A HN 7.581 - 68 A HA 3.961 - 68 A C 179.175 - 68 A CA 55.424 - 68 A CB 18.084 - 68 A N 119.428 - 69 F HN 8.570 - 69 F HA 4.940 - 69 F C 180.169 - 69 F CA 56.273 - 69 F CB 36.952 - 69 F N 115.515 - 70 E HN 8.786 - 70 E HA 4.329 - 70 E C 178.879 - 70 E CA 59.378 - 70 E CB 29.716 - 70 E CG 35.908 - 70 E N 121.322 - 71 V HN 8.538 - 71 V HA 3.993 - 71 V C 178.789 - 71 V CA 66.863 - 71 V CB 32.110 - 71 V N 121.364 - 72 A HN 8.887 - 72 A HA 4.049 - 72 A C 179.643 - 72 A CA 55.113 - 72 A CB 18.528 - 72 A N 121.556 - 73 E HN 7.834 - 73 E HA 4.187 - 73 E C 178.490 - 73 E CA 59.672 - 73 E CB 30.705 - 73 E CG 34.312 - 73 E N 119.974 - 74 K HN 8.492 - 74 K HA 3.954 - 74 K C 178.619 - 74 K CA 58.904 - 74 K CB 33.492 - 74 K CG 25.000 - 74 K N 118.510 - 75 Y HN 8.632 - 75 Y HA 4.811 - 75 Y C 176.925 - 75 Y CA 59.274 - 75 Y CB 40.009 - 75 Y N 112.453 - 76 L HN 7.162 - 76 L HA 4.777 - 76 L C 175.391 - 76 L CA 53.371 - 76 L CB 42.005 - 76 L CG 27.146 - 76 L N 116.359 - 77 D HN 7.590 - 77 D HA 4.346 - 77 D C 174.636 - 77 D CA 55.396 - 77 D CB 39.591 - 77 D N 116.638 - 78 I HN 7.647 - 78 I HA 4.348 - 78 I C 173.391 - 78 I CA 58.476 - 78 I CB 39.180 - 78 I N 120.726 - 79 P HA 4.365 - 79 P C 176.389 - 79 P CA 62.299 - 79 P CB 32.560 - 79 P CG 26.846 - 80 K HN 8.349 - 80 K HA 4.246 - 80 K C 177.445 - 80 K CA 57.315 - 80 K CB 32.144 - 80 K CG 26.499 - 80 K N 120.826 - 81 M HN 6.942 - 81 M HA 4.309 - 81 M C 174.511 - 81 M CA 56.253 - 81 M CB 35.701 - 81 M CG 32.138 - 81 M N 121.427 - 82 L HN 7.182 - 82 L HA 4.320 - 82 L C 174.363 - 82 L CA 52.343 - 82 L CB 43.564 - 82 L N 118.134 - 83 D HN 8.615 - 83 D HA 4.839 - 83 D C 176.649 - 83 D CA 52.607 - 83 D CB 43.398 - 83 D N 121.877 - 84 A HN 9.665 - 84 A HA 4.067 - 84 A C 178.968 - 84 A CA 56.054 - 84 A CB 20.304 - 84 A N 128.269 - 92 R HN 8.088 - 92 R HA 4.778 - 92 R C 172.266 - 92 R CA 52.743 - 92 R CB 31.590 - 92 R CG 26.643 - 92 R N 117.260 - 93 P HA 4.416 - 93 P C 173.957 - 93 P CA 62.601 - 93 P CB 33.248 - 93 P CG 27.432 - 94 D HN 8.453 - 94 D HA 4.450 - 94 D C 176.151 - 94 D CA 54.653 - 94 D CB 41.366 - 94 D N 119.809 - 95 E HN 8.354 - 95 E HA 4.858 - 95 E C 178.134 - 95 E CA 57.486 - 95 E CB 31.033 - 95 E CG 36.495 - 95 E N 128.271 - 96 K HN 8.164 - 96 K HA 4.009 - 96 K C 179.557 - 96 K CA 59.458 - 96 K CB 31.523 - 96 K CG 25.205 - 96 K N 121.230 - 97 A HN 7.736 - 97 A HA 4.079 - 97 A C 180.271 - 97 A CA 54.832 - 97 A CB 18.129 - 97 A N 124.773 - 98 I HN 8.052 - 98 I HA 3.668 - 98 I C 177.818 - 98 I CA 65.662 - 98 I CB 36.274 - 98 I N 118.379 - 99 M HN 8.701 - 99 M HA 3.047 - 99 M C 178.381 - 99 M CA 60.106 - 99 M CB 32.688 - 99 M N 118.904 - 100 T HN 8.037 - 100 T HA 3.727 - 100 T C 176.161 - 100 T CA 67.024 - 100 T CB 68.113 - 100 T N 117.255 - 101 Y HN 7.995 - 101 Y HA 4.485 - 101 Y C 178.359 - 101 Y CA 61.367 - 101 Y CB 39.201 - 101 Y N 125.361 - 102 V HN 9.143 - 102 V HA 3.540 - 102 V C 179.085 - 102 V CA 67.211 - 102 V CB 31.144 - 102 V N 119.359 - 103 S HN 8.568 - 103 S HA 4.003 - 103 S C 176.060 - 103 S CA 62.489 - 103 S CB 62.371 - 103 S N 116.998 - 104 S HN 7.723 - 104 S HA 4.333 - 104 S C 177.240 - 104 S CA 62.532 - 104 S CB 62.842 - 104 S N 118.635 - 105 F HN 7.822 - 105 F HA 3.800 - 105 F C 176.387 - 105 F CA 61.080 - 105 F CB 37.962 - 105 F N 124.131 - 106 Y HN 7.791 - 106 Y HA 3.254 - 106 Y C 177.849 - 106 Y CA 60.945 - 106 Y CB 37.478 - 106 Y N 120.362 - 107 H HN 8.008 - 107 H HA 4.052 - 107 H C 177.726 - 107 H CA 59.299 - 107 H CB 29.646 - 107 H N 117.214 - 108 A HN 7.590 - 108 A HA 3.997 - 108 A C 179.694 - 108 A CA 54.520 - 108 A CB 17.881 - 108 A N 121.771 - 109 F HN 7.754 - 109 F HA 5.048 - 109 F C 177.090 - 109 F CA 55.468 - 109 F CB 38.919 - 109 F N 114.346 - 110 S HN 7.781 - 110 S HA 4.289 - 110 S C 175.387 - 110 S CA 59.884 - 110 S CB 62.883 - 110 S N 116.689 - -S2 -3 0.564135687734 E -4 0.568403597827 T -6 0.681098243759 A -7 0.765238690355 K -8 0.809170747462 E -9 0.81106995501 G -10 0.820383899984 L -11 0.838468857231 L -12 0.873888475753 L -13 0.904648143694 W -14 0.923126638759 C -15 0.910915509368 Q -16 0.885161418149 R -17 0.857641848044 K -18 0.841415124726 T -19 0.827019749151 A -20 0.76636473544 P -21 0.734156046931 Y -22 0.723180125173 K -23 0.759967638337 N -24 0.794148307591 V -25 0.80895467041 N -26 0.832907291812 V -27 0.842790468897 Q -28 0.866335516729 N -29 0.880775565284 F -30 0.886100652393 H -31 0.87291354012 I -32 0.844292721324 S -33 0.825615619122 W -34 0.824617202305 K -35 0.839918611396 D -36 0.863071870067 G -37 0.884346424456 L -38 0.902543779449 A -39 0.911446380911 F -40 0.912833065416 N -41 0.905538609667 A -42 0.902588984896 L -43 0.8935353837 I -44 0.89516880597 H -45 0.882951073936 R -46 0.881378646224 H -47 0.860956253238 R -48 0.827085760442 P -49 0.817526441367 E -50 0.826083344093 L -51 0.87471682011 I -52 0.895410818186 E -53 0.903112997384 Y -54 0.857326368112 D -55 0.801243107675 K -56 0.783828510801 L -57 0.799346957688 R -58 0.827386468251 K -59 0.802089998743 D -60 0.804650453589 D -61 0.825826463096 P -62 0.883008339916 V -63 0.904886623655 T -64 0.910732368203 N -65 0.903080673775 L -66 0.896325057631 N -67 0.890833232945 N -68 0.889054646338 A -69 0.890774315121 F -70 0.888543603493 E -71 0.88764135831 V -72 0.881288929812 A -73 0.874452733678 E -74 0.871115750157 K -75 0.867267712705 Y -76 0.856336336339 L -77 0.793059577495 D -78 0.682917997527 I -79 0.632425340615 P -80 0.657283048927 K -81 0.750757355493 M -82 0.827757894085 L -83 0.842320736779 D -84 0.85608310458 A -92 0.820671541091 R -93 0.816675671168 P -94 0.829248949388 D -95 0.853283783892 E -96 0.872643739636 K -97 0.889951452039 A -98 0.907704543883 I -99 0.922553098151 M -100 0.922633836613 T -101 0.91382710201 Y -102 0.909281225781 V -103 0.903180000688 S -104 0.905119938901 S -105 0.908329666433 F -106 0.914734049118 Y -107 0.910607932914 H -108 0.879633160129 A -109 0.845497041158 F -110 0.822076781269 S - -pH -6.80 diff --git a/train_model/shifts/15813.tab b/train_model/shifts/15813.tab deleted file mode 100644 index c7fbe37..0000000 --- a/train_model/shifts/15813.tab +++ /dev/null @@ -1,816 +0,0 @@ -REMARK 2 Q HA 4.623 39.210 24.037 -REMARK 2 Q C 174.800 39.210 24.037 -REMARK 2 Q CA 56.020 39.210 24.037 -REMARK 2 Q CB 30.260 39.210 24.037 -REMARK 2 Q CG 32.998 39.210 24.037 -REMARK 40 R HN 8.368 44.447 24.037 -REMARK 40 R HA 4.559 44.447 24.037 -REMARK 40 R C 174.910 44.447 24.037 -REMARK 40 R CA 55.459 44.447 24.037 -REMARK 40 R CB 31.547 44.447 24.037 -REMARK 40 R CG 27.602 44.447 24.037 -REMARK 40 R N 124.907 44.447 24.037 -REMARK 41 I HN 8.039 49.713 24.037 -REMARK 41 I HA 4.343 49.713 24.037 -REMARK 41 I C 174.600 49.713 24.037 -REMARK 41 I CA 60.082 49.713 24.037 -REMARK 41 I CB 40.849 49.713 24.037 -REMARK 41 I N 124.637 49.713 24.037 -REMARK 42 D HN 8.572 54.290 24.037 -REMARK 42 D HA 4.331 54.290 24.037 -REMARK 42 D C 175.951 54.290 24.037 -REMARK 42 D CA 56.421 54.290 24.037 -REMARK 42 D CB 40.627 54.290 24.037 -REMARK 42 D N 125.427 54.290 24.037 -REMARK 43 G HN 8.467 54.440 24.037 -REMARK 43 G HA2 3.951 54.440 24.037 -REMARK 43 G HA3 3.491 54.440 24.037 -REMARK 43 G C 173.793 54.440 24.037 -REMARK 43 G CA 44.809 54.440 24.037 -REMARK 43 G N 110.686 54.440 24.037 -REMARK 44 F HN 8.085 53.370 24.037 -REMARK 44 F HA 4.742 53.370 24.037 -REMARK 44 F C 175.761 53.370 24.037 -REMARK 44 F CA 57.394 53.370 24.037 -REMARK 44 F CB 42.310 53.370 24.037 -REMARK 44 F N 119.131 53.370 24.037 -REMARK 45 R HN 8.721 54.457 24.037 -REMARK 45 R HA 4.296 54.457 24.037 -REMARK 45 R C 176.455 54.457 24.037 -REMARK 45 R CA 55.989 54.457 24.037 -REMARK 45 R CB 30.687 54.457 24.037 -REMARK 45 R CG 26.991 54.457 24.037 -REMARK 45 R N 122.744 54.457 24.037 -REMARK 46 K HN 8.635 52.043 24.037 -REMARK 46 K HA 4.036 52.043 24.037 -REMARK 46 K C 177.697 52.043 24.037 -REMARK 46 K CA 58.228 52.043 24.037 -REMARK 46 K CB 32.154 52.043 24.037 -REMARK 46 K N 123.224 52.043 24.037 -REMARK 47 G HN 8.907 49.503 24.037 -REMARK 47 G HA2 4.149 49.503 24.037 -REMARK 47 G HA3 4.008 49.503 24.037 -REMARK 47 G C 174.852 49.503 24.037 -REMARK 47 G CA 45.765 49.503 24.037 -REMARK 47 G N 114.663 49.503 24.037 -REMARK 48 K HN 8.070 46.517 24.037 -REMARK 48 K HA 4.567 46.517 24.037 -REMARK 48 K C 175.977 46.517 24.037 -REMARK 48 K CA 54.390 46.517 24.037 -REMARK 48 K CB 32.120 46.517 24.037 -REMARK 48 K CG 24.422 46.517 24.037 -REMARK 48 K N 119.842 46.517 24.037 -REMARK 100 G HN 8.231 40.817 24.037 -REMARK 100 G HA2 4.166 40.817 24.037 -REMARK 100 G HA3 3.675 40.817 24.037 -REMARK 100 G C 173.387 40.817 24.037 -REMARK 100 G CA 45.289 40.817 24.037 -REMARK 100 G N 113.693 40.817 24.037 -REMARK 101 E HN 7.853 40.813 24.037 -REMARK 101 E HA 4.721 40.813 24.037 -REMARK 101 E C 176.400 40.813 24.037 -REMARK 101 E CA 54.589 40.813 24.037 -REMARK 101 E CB 31.802 40.813 24.037 -REMARK 101 E CG 35.643 40.813 24.037 -REMARK 101 E N 119.657 40.813 24.037 -REMARK 117 L HN 7.909 44.687 24.037 -REMARK 117 L HA 4.149 44.687 24.037 -REMARK 117 L C 181.600 44.687 24.037 -REMARK 117 L CA 56.620 44.687 24.037 -REMARK 117 L CB 43.418 44.687 24.037 -REMARK 117 L CG 27.180 44.687 24.037 -REMARK 117 L N 130.564 44.687 24.037 - -DATA SEQUENCE MQVSVETTQG LGRRVTITIA ADSIETAVKS ELVNVAKKVR IDGFRKGKVP -DATA SEQUENCE MNIVAQRYGA SVRQDVLGDL MSRNFIDAII KEKINPAGAP TYVPGEYKLG -DATA SEQUENCE EDFTYSVEFE VYPEVEL -DATA SEQUENCE EDFTYSVEFE VYPEVEL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 V HN 8.249 - 3 V HA 4.629 - 3 V C 175.282 - 3 V CA 61.721 - 3 V CB 34.571 - 3 V N 123.200 - 4 S HN 8.689 - 4 S HA 4.782 - 4 S C 172.894 - 4 S CA 57.294 - 4 S CB 65.119 - 4 S N 121.774 - 5 V HN 8.785 - 5 V HA 4.601 - 5 V C 174.984 - 5 V CA 62.201 - 5 V CB 33.244 - 5 V N 126.039 - 6 E HN 8.890 - 6 E HA 4.764 - 6 E C 175.236 - 6 E CA 54.496 - 6 E CB 33.600 - 6 E CG 35.908 - 6 E N 126.657 - 7 T HN 8.703 - 7 T HA 4.403 - 7 T C 174.531 - 7 T CA 62.737 - 7 T CB 69.810 - 7 T N 118.957 - 8 T HN 7.683 - 8 T HA 4.271 - 8 T C 173.727 - 8 T CA 60.375 - 8 T CB 67.244 - 8 T N 118.060 - 9 Q HN 8.210 - 9 Q HA 4.367 - 9 Q C 176.363 - 9 Q CA 55.016 - 9 Q CB 30.624 - 9 Q CG 33.524 - 9 Q N 120.042 - 10 G HA2 3.892 - 10 G HA3 3.693 - 10 G C 175.200 - 10 G CA 47.460 - 11 L HN 8.974 - 11 L HA 4.176 - 11 L C 175.807 - 11 L CA 55.127 - 11 L CB 40.240 - 11 L CG 34.800 - 11 L N 129.667 - 12 G HN 8.512 - 12 G HA2 3.626 - 12 G HA3 4.166 - 12 G C 175.547 - 12 G CA 46.165 - 12 G N 107.434 - 13 R HN 8.886 - 13 R HA 4.938 - 13 R C 174.697 - 13 R CA 52.651 - 13 R CB 34.279 - 13 R N 124.986 - 14 R HN 8.658 - 14 R HA 5.181 - 14 R C 175.044 - 14 R CA 54.858 - 14 R CB 33.895 - 14 R CG 24.800 - 14 R N 121.043 - 15 V HN 9.267 - 15 V HA 5.241 - 15 V C 174.211 - 15 V CA 59.732 - 15 V CB 34.828 - 15 V N 127.349 - 16 T HN 8.910 - 16 T HA 4.750 - 16 T C 172.956 - 16 T CA 62.595 - 16 T CB 70.214 - 16 T N 125.681 - 17 I HN 8.648 - 17 I HA 4.640 - 17 I C 173.283 - 17 I CA 60.320 - 17 I CB 41.682 - 17 I N 129.637 - 18 T HN 8.357 - 18 T HA 5.302 - 18 T C 173.962 - 18 T CA 61.398 - 18 T CB 70.970 - 18 T N 122.017 - 19 I HN 9.915 - 19 I HA 4.343 - 19 I C 174.576 - 19 I CA 60.326 - 19 I CB 40.546 - 19 I N 128.647 - 20 A HN 8.656 - 20 A HA 4.263 - 20 A C 179.370 - 20 A CA 52.454 - 20 A CB 19.414 - 20 A N 129.897 - 21 A HN 9.349 - 21 A HA 4.011 - 21 A C 180.158 - 21 A CA 55.882 - 21 A CB 18.831 - 21 A N 126.914 - 22 D HN 8.945 - 22 D HA 4.311 - 22 D C 178.720 - 22 D CA 57.574 - 22 D CB 40.575 - 22 D N 115.530 - 23 S HN 7.514 - 23 S HA 4.210 - 23 S C 176.591 - 23 S CA 61.547 - 23 S CB 62.788 - 23 S N 116.792 - 24 I HN 7.334 - 24 I HA 3.435 - 24 I C 177.176 - 24 I CA 65.312 - 24 I CB 38.495 - 24 I N 122.650 - 25 E HN 8.216 - 25 E HA 3.939 - 25 E C 179.684 - 25 E CA 59.418 - 25 E CB 28.959 - 25 E N 117.989 - 26 T HN 8.210 - 26 T HA 3.918 - 26 T C 176.129 - 26 T CA 66.958 - 26 T CB 68.888 - 26 T N 115.625 - 27 A HN 7.308 - 27 A HA 4.181 - 27 A C 180.221 - 27 A CA 55.331 - 27 A CB 18.899 - 27 A N 125.711 - 28 V HN 8.600 - 28 V HA 3.423 - 28 V C 177.038 - 28 V CA 67.122 - 28 V CB 31.694 - 28 V N 120.477 - 29 K HN 8.102 - 29 K HA 3.843 - 29 K C 178.813 - 29 K CA 60.803 - 29 K CB 32.048 - 29 K N 119.381 - 30 S HN 7.876 - 30 S HA 4.163 - 30 S C 176.727 - 30 S CA 61.559 - 30 S CB 62.879 - 30 S N 112.965 - 31 E HN 7.871 - 31 E HA 4.424 - 31 E C 179.052 - 31 E CA 57.923 - 31 E CB 28.732 - 31 E N 122.468 - 32 L HN 8.645 - 32 L HA 3.920 - 32 L C 178.700 - 32 L CA 58.226 - 32 L CB 41.535 - 32 L N 121.496 - 33 V HN 7.683 - 33 V HA 3.494 - 33 V C 177.958 - 33 V CA 67.082 - 33 V CB 31.571 - 33 V N 119.376 - 34 N HN 7.199 - 34 N HA 4.394 - 34 N C 178.359 - 34 N CA 56.224 - 34 N CB 38.025 - 34 N CG 175.753 - 34 N N 118.536 - 35 V HN 8.432 - 35 V HA 3.424 - 35 V C 178.007 - 35 V CA 66.383 - 35 V CB 31.766 - 35 V N 122.374 - 36 A HN 8.296 - 36 A HA 3.795 - 36 A C 178.619 - 36 A CA 54.771 - 36 A CB 18.852 - 36 A N 120.684 - 37 K HN 7.311 - 37 K HA 4.145 - 37 K C 177.002 - 37 K CA 58.440 - 37 K CB 33.190 - 37 K CG 30.460 - 37 K N 114.625 - 38 K HN 7.558 - 38 K HA 4.387 - 38 K C 176.648 - 38 K CA 56.491 - 38 K CB 34.722 - 38 K CG 24.944 - 38 K N 115.780 - 39 V HN 7.378 - 39 V HA 4.135 - 39 V C 174.488 - 39 V CA 62.340 - 39 V CB 33.134 - 39 V N 116.915 - 49 V HN 8.069 - 49 V HA 3.281 - 49 V C 173.678 - 49 V CA 59.762 - 49 V CB 32.239 - 49 V N 124.232 - 50 P HA 4.100 - 50 P CA 57.967 - 50 P CB 31.035 - 51 M HA 4.295 - 51 M C 178.200 - 51 M CA 62.700 - 51 M CB 32.650 - 52 N HN 8.829 - 52 N HA 4.377 - 52 N C 177.634 - 52 N CA 56.866 - 52 N CB 36.510 - 52 N CG 176.684 - 52 N N 123.990 - 53 I HN 7.162 - 53 I HA 3.839 - 53 I C 177.737 - 53 I CA 63.379 - 53 I CB 36.955 - 53 I N 122.119 - 54 V HN 7.494 - 54 V HA 3.470 - 54 V C 177.942 - 54 V CA 67.328 - 54 V CB 31.351 - 54 V N 121.337 - 55 A HN 8.864 - 55 A HA 3.888 - 55 A C 180.416 - 55 A CA 55.490 - 55 A CB 17.841 - 55 A N 121.276 - 56 Q HN 7.666 - 56 Q HA 4.060 - 56 Q C 178.102 - 56 Q CA 59.319 - 56 Q CB 28.774 - 56 Q CG 33.734 - 56 Q N 119.076 - 57 R HN 7.997 - 57 R HA 4.086 - 57 R C 177.952 - 57 R CA 57.953 - 57 R CB 30.973 - 57 R N 117.142 - 58 Y HN 8.605 - 58 Y HA 4.702 - 58 Y C 175.879 - 58 Y CA 58.937 - 58 Y CB 39.483 - 58 Y N 114.709 - 59 G HN 8.139 - 59 G HA2 4.203 - 59 G HA3 3.564 - 59 G C 175.178 - 59 G CA 48.730 - 59 G N 109.610 - 60 A HN 8.511 - 60 A HA 4.130 - 60 A C 180.316 - 60 A CA 55.570 - 60 A CB 17.878 - 60 A N 123.548 - 61 S HN 8.053 - 61 S HA 4.178 - 61 S C 176.900 - 61 S CA 61.153 - 61 S CB 62.631 - 61 S N 115.775 - 62 V HN 8.386 - 62 V HA 3.868 - 62 V C 177.682 - 62 V CA 66.058 - 62 V CB 31.531 - 62 V N 123.046 - 63 R HN 8.279 - 63 R HA 3.589 - 63 R C 176.996 - 63 R CA 60.754 - 63 R CB 29.660 - 63 R N 119.113 - 64 Q HN 7.444 - 64 Q HA 3.765 - 64 Q C 178.609 - 64 Q CA 59.246 - 64 Q CB 28.267 - 64 Q CG 33.613 - 64 Q N 116.707 - 65 D HN 7.847 - 65 D HA 4.310 - 65 D C 179.189 - 65 D CA 57.591 - 65 D CB 40.241 - 65 D N 122.240 - 66 V HN 8.719 - 66 V HA 3.693 - 66 V C 177.925 - 66 V CA 65.855 - 66 V CB 31.450 - 66 V N 122.171 - 67 L HN 8.262 - 67 L HA 3.598 - 67 L C 178.974 - 67 L CA 58.357 - 67 L CB 41.191 - 67 L CG 26.407 - 67 L N 120.262 - 68 G HN 7.628 - 68 G HA2 3.482 - 68 G HA3 3.482 - 68 G C 176.280 - 68 G CA 47.590 - 68 G N 105.416 - 69 D HN 7.707 - 69 D HA 4.362 - 69 D C 178.393 - 69 D CA 57.491 - 69 D CB 41.592 - 69 D N 123.619 - 70 L HN 8.933 - 70 L HA 3.969 - 70 L C 181.076 - 70 L CA 57.945 - 70 L CB 41.830 - 70 L N 119.077 - 71 M HN 8.710 - 71 M HA 3.925 - 71 M C 180.087 - 71 M CA 59.011 - 71 M CB 34.908 - 71 M N 120.682 - 72 S HN 7.443 - 72 S HA 5.029 - 72 S C 176.500 - 72 S CA 60.666 - 72 S CB 62.915 - 72 S N 116.354 - 73 R HN 8.631 - 73 R HA 3.957 - 73 R C 179.077 - 73 R CA 59.937 - 73 R CB 30.715 - 73 R N 121.662 - 74 N HN 8.340 - 74 N HA 4.510 - 74 N C 177.197 - 74 N CA 57.157 - 74 N CB 39.646 - 74 N N 114.395 - 75 F HN 7.738 - 75 F HA 4.390 - 75 F C 175.277 - 75 F CA 61.158 - 75 F CB 39.900 - 75 F N 122.300 - 76 I HN 8.218 - 76 I HA 3.330 - 76 I C 177.637 - 76 I CA 63.786 - 76 I CB 36.946 - 76 I N 120.429 - 77 D HN 7.692 - 77 D HA 4.300 - 77 D C 178.336 - 77 D CA 57.752 - 77 D CB 41.228 - 77 D N 117.163 - 78 A HN 7.513 - 78 A HA 4.195 - 78 A C 179.637 - 78 A CA 55.283 - 78 A CB 18.658 - 78 A N 121.422 - 79 I HN 7.955 - 79 I HA 3.728 - 79 I C 178.800 - 79 I CA 64.996 - 79 I CB 36.317 - 79 I N 113.856 - 80 I HN 7.856 - 80 I HA 4.270 - 80 I C 179.796 - 80 I CA 64.547 - 80 I CB 37.728 - 80 I N 122.944 - 81 K HN 7.813 - 81 K HA 4.001 - 81 K C 178.402 - 81 K CA 59.437 - 81 K CB 32.683 - 81 K N 121.959 - 82 E HN 7.986 - 82 E HA 4.200 - 82 E C 175.041 - 82 E CA 55.934 - 82 E CB 30.056 - 82 E N 115.273 - 83 K HN 7.704 - 83 K HA 3.891 - 83 K C 175.300 - 83 K CA 57.240 - 83 K CB 28.800 - 83 K N 117.576 - 84 I HN 7.936 - 84 I HA 4.182 - 84 I C 174.024 - 84 I CA 60.703 - 84 I CB 40.596 - 84 I N 119.683 - 85 N HN 8.642 - 85 N HA 5.250 - 85 N C 171.942 - 85 N CA 49.906 - 85 N CB 40.005 - 85 N N 124.791 - 86 P C 175.900 - 86 P CA 62.960 - 86 P CB 32.400 - 87 A HN 9.201 - 87 A HA 4.052 - 87 A C 177.053 - 87 A CA 51.750 - 87 A CB 18.741 - 87 A N 126.116 - 88 G HN 7.549 - 88 G HA2 3.976 - 88 G HA3 3.976 - 88 G C 172.557 - 88 G CA 44.516 - 88 G N 107.667 - 89 A HN 8.409 - 89 A HA 3.851 - 89 A C 176.279 - 89 A CA 50.085 - 89 A CB 18.405 - 89 A N 124.528 - 90 P HA 4.677 - 90 P C 175.800 - 90 P CA 62.360 - 90 P CB 32.980 - 91 T HN 8.842 - 91 T HA 4.484 - 91 T C 173.282 - 91 T CA 62.287 - 91 T CB 70.625 - 91 T N 118.260 - 92 Y HN 9.067 - 92 Y HA 4.599 - 92 Y C 176.017 - 92 Y CA 59.422 - 92 Y CB 39.583 - 92 Y N 127.243 - 93 V HN 9.505 - 93 V HA 4.537 - 93 V CA 59.532 - 93 V CB 31.375 - 93 V N 125.167 - 94 P HA 4.606 - 94 P C 177.400 - 94 P CA 62.360 - 94 P CB 33.130 - 95 G HN 6.822 - 95 G HA2 4.396 - 95 G HA3 3.791 - 95 G C 172.506 - 95 G CA 44.305 - 95 G N 109.580 - 96 E HN 8.383 - 96 E HA 4.385 - 96 E C 176.315 - 96 E CA 56.346 - 96 E CB 30.370 - 96 E CG 36.245 - 96 E N 120.181 - 97 Y HN 8.908 - 97 Y HA 5.050 - 97 Y C 174.273 - 97 Y CA 57.973 - 97 Y CB 39.002 - 97 Y N 127.541 - 98 K HN 8.347 - 98 K HA 4.098 - 98 K C 173.932 - 98 K CA 54.487 - 98 K CB 34.278 - 98 K CG 24.330 - 98 K N 131.584 - 99 L HN 7.945 - 99 L HA 3.777 - 99 L C 178.011 - 99 L CA 57.049 - 99 L CB 41.754 - 99 L CG 24.326 - 99 L N 125.134 - 102 D HN 8.633 - 102 D HA 4.608 - 102 D C 175.748 - 102 D CA 55.219 - 102 D CB 40.878 - 102 D N 122.429 - 103 F HN 8.906 - 103 F HA 5.246 - 103 F C 173.100 - 103 F CA 56.833 - 103 F CB 43.662 - 103 F N 123.823 - 104 T HN 8.406 - 104 T HA 5.439 - 104 T C 171.746 - 104 T CA 61.566 - 104 T CB 70.546 - 104 T N 126.781 - 105 Y HN 8.904 - 105 Y HA 4.858 - 105 Y C 171.376 - 105 Y CA 54.847 - 105 Y CB 42.132 - 105 Y N 122.732 - 106 S HN 8.130 - 106 S HA 5.753 - 106 S C 172.268 - 106 S CA 56.559 - 106 S CB 67.211 - 106 S N 112.746 - 107 V HN 9.037 - 107 V HA 4.663 - 107 V C 175.266 - 107 V CA 60.708 - 107 V CB 34.524 - 107 V N 122.310 - 108 E HN 8.971 - 108 E HA 5.203 - 108 E C 175.213 - 108 E CA 54.809 - 108 E CB 32.238 - 108 E N 126.171 - 109 F HN 7.865 - 109 F HA 4.953 - 109 F C 171.859 - 109 F CA 56.346 - 109 F CB 38.607 - 109 F N 117.807 - 110 E HN 8.612 - 110 E HA 5.161 - 110 E C 176.533 - 110 E CA 54.513 - 110 E CB 32.975 - 110 E N 119.028 - 111 V HN 8.113 - 111 V HA 4.774 - 111 V C 175.645 - 111 V CA 59.960 - 111 V CB 33.885 - 111 V N 114.463 - 112 Y HN 8.124 - 112 Y HA 4.574 - 112 Y C 174.602 - 112 Y CA 57.687 - 112 Y CB 37.894 - 112 Y N 119.082 - 113 P HA 4.411 - 113 P C 176.600 - 113 P CA 63.010 - 113 P CB 31.930 - 114 E HN 8.361 - 114 E HA 4.274 - 114 E C 176.400 - 114 E CA 56.519 - 114 E CB 30.324 - 114 E CG 36.777 - 114 E N 121.814 - 115 V HN 8.116 - 115 V HA 4.095 - 115 V C 175.530 - 115 V CA 62.242 - 115 V CB 33.039 - 115 V N 121.295 - 116 E HN 8.387 - 116 E HA 4.303 - 116 E C 175.096 - 116 E CA 56.393 - 116 E CB 30.373 - 116 E CG 36.326 - 116 E N 126.041 - -S2 -3 0.803933001366 V -4 0.808513801144 S -5 0.804277027952 V -6 0.796022720332 E -7 0.762629838843 T -8 0.761976675025 T -9 0.766248928996 Q -10 0.7992957501 G -11 0.82357178035 L -12 0.846271872836 G -13 0.880233228375 R -14 0.894519383925 R -15 0.909604969695 V -16 0.895669552263 T -17 0.88789248593 I -18 0.857149706715 T -19 0.842408899464 I -20 0.841909758332 A -21 0.869579661811 A -22 0.894537924851 D -23 0.902432814951 S -24 0.906255423552 I -25 0.907000243588 E -26 0.906607844123 T -27 0.903072081831 A -28 0.902904101616 V -29 0.899479161906 K -30 0.887052864725 S -31 0.878665876772 E -32 0.883429107569 L -33 0.89938911422 V -34 0.907115117152 N -35 0.896181652908 V -36 0.856453269054 A -37 0.797039195105 K -38 0.74212819866 K -39 0.718015494302 V -49 0.874824894411 V -50 0.897636439326 P -51 0.905981339042 M -52 0.905291676811 N -53 0.900952215759 I -54 0.903147535785 V -55 0.895226010785 A -56 0.867754187722 Q -57 0.84052477805 R -58 0.828968379151 Y -59 0.843275238785 G -60 0.857079349343 A -61 0.871669194654 S -62 0.883836306212 V -63 0.904862597492 R -64 0.916642810513 Q -65 0.919153312991 D -66 0.906449954002 V -67 0.903759710528 L -68 0.903424998692 G -69 0.913156400765 D -70 0.909962816849 L -71 0.906423246092 M -72 0.898039190682 S -73 0.888811656259 R -74 0.878256616583 N -75 0.879596900613 F -76 0.889502776664 I -77 0.903324625472 D -78 0.898927960591 A -79 0.89484590875 I -80 0.873244176788 I -81 0.852064051561 K -82 0.804462302224 E -83 0.784200248814 K -84 0.757798108831 I -85 0.76171407552 N -86 0.734380067461 P -87 0.724442213346 A -88 0.71536527679 G -89 0.743840456025 A -90 0.766668305515 P -91 0.781662864169 T -92 0.775797343044 Y -93 0.784089613997 V -94 0.773045297031 P -95 0.772066250827 G -96 0.770480227298 E -97 0.801152210302 Y -98 0.820438848519 K -99 0.816887438524 L -102 0.83962263258 D -103 0.884208697752 F -104 0.914519550978 T -105 0.922855008494 Y -106 0.916768270076 S -107 0.900068716676 V -108 0.889103366698 E -109 0.884858585561 F -110 0.876562212589 E -111 0.842653816282 V -112 0.74614611581 Y -113 0.61169314179 P -114 0.520161620447 E -115 0.470537619049 V -116 0.467027638278 E - -pH -7.35 diff --git a/train_model/shifts/15844.tab b/train_model/shifts/15844.tab deleted file mode 100644 index f7be5c8..0000000 --- a/train_model/shifts/15844.tab +++ /dev/null @@ -1,511 +0,0 @@ -REMARK 30 A HN 8.543 43.263 26.783 -REMARK 30 A HA 4.215 43.263 26.783 -REMARK 30 A C 177.710 43.263 26.783 -REMARK 30 A CA 52.330 43.263 26.783 -REMARK 30 A CB 19.170 43.263 26.783 -REMARK 30 A N 131.100 43.263 26.783 -REMARK 31 Q HN 8.982 46.763 26.783 -REMARK 31 Q HA 4.162 46.763 26.783 -REMARK 31 Q C 176.670 46.763 26.783 -REMARK 31 Q CA 56.100 46.763 26.783 -REMARK 31 Q CB 27.390 46.763 26.783 -REMARK 31 Q CG 34.390 46.763 26.783 -REMARK 31 Q N 117.300 46.763 26.783 -REMARK 32 A HN 8.029 42.977 26.783 -REMARK 32 A HA 3.738 42.977 26.783 -REMARK 32 A C 178.700 42.977 26.783 -REMARK 32 A CA 55.010 42.977 26.783 -REMARK 32 A CB 18.647 42.977 26.783 -REMARK 32 A N 119.900 42.977 26.783 -REMARK 33 E HN 9.338 48.343 26.783 -REMARK 33 E HA 4.037 48.343 26.783 -REMARK 33 E C 176.370 48.343 26.783 -REMARK 33 E CA 58.280 48.343 26.783 -REMARK 33 E CB 28.670 48.343 26.783 -REMARK 33 E CG 35.810 48.343 26.783 -REMARK 33 E N 116.800 48.343 26.783 -REMARK 34 Y HN 8.063 50.493 26.783 -REMARK 34 Y HA 4.820 50.493 26.783 -REMARK 34 Y C 175.460 50.493 26.783 -REMARK 34 Y CA 56.800 50.493 26.783 -REMARK 34 Y CB 39.810 50.493 26.783 -REMARK 34 Y N 116.100 50.493 26.783 -REMARK 67 G HN 8.213 49.983 26.783 -REMARK 67 G HA2 3.928 49.983 26.783 -REMARK 67 G HA3 3.928 49.983 26.783 -REMARK 67 G C 174.800 49.983 26.783 -REMARK 67 G CA 45.359 49.983 26.783 -REMARK 67 G N 109.600 49.983 26.783 -REMARK 68 G HN 8.353 68.510 26.783 -REMARK 68 G HA2 4.862 68.510 26.783 -REMARK 68 G HA3 4.861 68.510 26.783 -REMARK 68 G C 174.760 68.510 26.783 -REMARK 68 G CA 45.402 68.510 26.783 -REMARK 68 G N 108.600 68.510 26.783 -REMARK 69 G HN 8.406 75.213 26.783 -REMARK 69 G HA2 3.953 75.213 26.783 -REMARK 69 G HA3 3.953 75.213 26.783 -REMARK 69 G C 174.070 75.213 26.783 -REMARK 69 G CA 45.242 75.213 26.783 -REMARK 69 G N 109.100 75.213 26.783 - -DATA SEQUENCE MNLTVNGKPS TVDGAESLNV TELLSALKVA QAEYVTVELN GEVLEREAFD -DATA SEQUENCE ATTVKDGDAV EFLYFMGGGK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M HA 4.344 - 1 M CA 55.190 - 1 M CB 33.840 - 1 M CG 30.150 - 2 N HN 9.645 - 2 N HA 5.430 - 2 N CA 52.761 - 2 N CB 40.140 - 2 N N 125.300 - 3 L HN 8.769 - 3 L HA 4.949 - 3 L C 176.320 - 3 L CA 54.223 - 3 L CB 45.941 - 3 L CG 27.530 - 3 L N 121.800 - 4 T HN 8.329 - 4 T HA 4.744 - 4 T C 173.650 - 4 T CA 62.150 - 4 T CB 69.430 - 4 T N 116.200 - 5 V HN 8.955 - 5 V HA 4.683 - 5 V C 176.470 - 5 V CA 60.724 - 5 V CB 33.590 - 5 V N 126.000 - 6 N HN 9.534 - 6 N HA 4.636 - 6 N C 175.900 - 6 N CA 54.150 - 6 N CB 36.410 - 6 N N 129.400 - 7 G HN 8.915 - 7 G HA2 4.170 - 7 G HA3 3.485 - 7 G C 173.950 - 7 G CA 45.337 - 7 G N 102.200 - 8 K HN 7.900 - 8 K HA 4.987 - 8 K CA 52.940 - 8 K CB 34.010 - 8 K CG 24.500 - 8 K N 121.700 - 9 P HA 4.700 - 9 P C 176.900 - 9 P CA 63.990 - 9 P CB 32.000 - 9 P CG 27.720 - 10 S HN 8.970 - 10 S HA 4.822 - 10 S C 172.800 - 10 S CA 57.880 - 10 S CB 66.361 - 10 S N 120.300 - 11 T HN 8.590 - 11 T HA 5.163 - 11 T C 173.720 - 11 T CA 61.380 - 11 T CB 71.950 - 11 T N 120.191 - 12 V HN 8.563 - 12 V HA 4.172 - 12 V C 175.380 - 12 V CA 61.350 - 12 V CB 33.053 - 12 V N 125.000 - 13 D HN 8.878 - 13 D HA 4.501 - 13 D C 177.180 - 13 D CA 55.120 - 13 D CB 41.450 - 13 D N 128.300 - 14 G HN 8.697 - 14 G HA2 4.076 - 14 G HA3 3.719 - 14 G C 173.244 - 14 G CA 45.887 - 14 G N 109.900 - 15 A HN 7.360 - 15 A HA 4.601 - 15 A C 176.240 - 15 A CA 51.370 - 15 A CB 20.970 - 15 A N 121.213 - 16 E HN 8.967 - 16 E HA 4.406 - 16 E C 175.800 - 16 E CA 57.170 - 16 E CB 30.700 - 16 E CG 36.310 - 16 E N 120.800 - 17 S HN 7.587 - 17 S HA 4.891 - 17 S C 172.400 - 17 S CA 57.797 - 17 S CB 64.571 - 17 S N 111.600 - 18 L HN 8.285 - 18 L HA 4.810 - 18 L C 175.800 - 18 L CA 54.230 - 18 L CB 47.430 - 18 L CG 26.730 - 18 L N 122.165 - 19 N HN 8.920 - 19 N HA 5.768 - 19 N C 176.170 - 19 N CA 51.650 - 19 N CB 38.430 - 19 N N 118.700 - 20 V HN 7.805 - 20 V HA 3.297 - 20 V C 176.770 - 20 V CA 67.360 - 20 V CB 30.940 - 20 V N 117.900 - 21 T HN 7.230 - 21 T HA 3.665 - 21 T C 177.360 - 21 T CA 67.077 - 21 T CB 68.460 - 21 T N 117.400 - 22 E HN 8.750 - 22 E HA 4.046 - 22 E C 179.910 - 22 E CA 58.550 - 22 E CB 30.550 - 22 E CG 36.650 - 22 E N 121.238 - 23 L HN 8.766 - 23 L HA 3.935 - 23 L C 177.800 - 23 L CA 58.240 - 23 L CB 41.844 - 23 L CG 26.830 - 23 L N 123.900 - 24 L HN 8.305 - 24 L HA 3.690 - 24 L C 179.620 - 24 L CA 58.010 - 24 L CB 41.320 - 24 L CG 26.610 - 24 L N 117.100 - 25 S HN 7.226 - 25 S HA 4.304 - 25 S C 178.100 - 25 S CA 60.900 - 25 S CB 62.850 - 25 S N 111.500 - 26 A HN 8.712 - 26 A HA 4.138 - 26 A C 180.000 - 26 A CA 55.180 - 26 A CB 18.200 - 26 A N 126.100 - 27 L HN 8.050 - 27 L HA 4.314 - 27 L C 175.810 - 27 L CA 54.307 - 27 L CB 42.021 - 27 L CG 27.080 - 27 L N 114.250 - 28 K HN 7.766 - 28 K HA 3.869 - 28 K C 176.030 - 28 K CA 56.630 - 28 K CB 28.893 - 28 K CG 24.800 - 28 K N 117.700 - 29 V HN 7.583 - 29 V HA 3.520 - 29 V C 176.410 - 29 V CA 63.741 - 29 V CB 31.840 - 29 V N 119.200 - 35 V HN 7.330 - 35 V HA 4.689 - 35 V C 173.700 - 35 V CA 61.550 - 35 V CB 33.650 - 35 V N 121.200 - 36 T HN 8.879 - 36 T HA 4.696 - 36 T C 172.930 - 36 T CA 62.300 - 36 T CB 70.500 - 36 T N 126.800 - 37 V HN 9.616 - 37 V HA 5.072 - 37 V C 174.820 - 37 V CA 59.440 - 37 V CB 35.270 - 37 V N 127.600 - 38 E HN 8.934 - 38 E HA 5.059 - 38 E C 174.850 - 38 E CA 53.989 - 38 E CB 32.599 - 38 E CG 36.071 - 38 E N 126.700 - 39 L HN 9.004 - 39 L HA 5.082 - 39 L C 175.890 - 39 L CA 53.030 - 39 L CB 45.640 - 39 L N 128.700 - 40 N HN 10.210 - 40 N HA 4.495 - 40 N C 175.620 - 40 N CA 54.540 - 40 N CB 37.280 - 40 N N 128.749 - 41 G HN 8.913 - 41 G HA2 4.162 - 41 G HA3 3.625 - 41 G C 173.380 - 41 G CA 45.220 - 41 G N 102.811 - 42 E HN 7.716 - 42 E HA 4.655 - 42 E C 175.300 - 42 E CA 54.190 - 42 E CB 31.770 - 42 E CG 35.700 - 42 E N 120.731 - 43 V HN 8.872 - 43 V HA 4.025 - 43 V C 176.260 - 43 V CA 64.110 - 43 V CB 31.500 - 43 V N 126.800 - 44 L HN 8.810 - 44 L HA 4.656 - 44 L C 177.620 - 44 L CA 53.750 - 44 L CB 44.080 - 44 L CG 27.599 - 44 L N 129.200 - 45 E HN 8.742 - 45 E HA 4.465 - 45 E C 177.440 - 45 E CA 55.270 - 45 E CB 29.830 - 45 E CG 36.089 - 45 E N 122.500 - 46 R HN 8.674 - 46 R HA 2.384 - 46 R C 179.080 - 46 R CA 58.150 - 46 R CB 29.050 - 46 R CG 27.010 - 46 R N 124.600 - 47 E HN 9.010 - 47 E HA 4.008 - 47 E C 176.700 - 47 E CA 58.720 - 47 E CB 28.590 - 47 E CG 36.570 - 47 E N 117.300 - 48 A HN 8.011 - 48 A HA 4.749 - 48 A C 180.070 - 48 A CA 51.780 - 48 A CB 19.390 - 48 A N 120.200 - 49 F HN 8.002 - 49 F HA 4.305 - 49 F C 177.710 - 49 F CA 59.969 - 49 F CB 36.820 - 49 F N 123.801 - 50 D HN 8.558 - 50 D HA 4.561 - 50 D C 176.610 - 50 D CA 56.100 - 50 D CB 40.350 - 50 D N 115.500 - 51 A HN 7.539 - 51 A HA 4.498 - 51 A C 177.370 - 51 A CA 51.850 - 51 A CB 20.280 - 51 A N 119.500 - 52 T HN 7.503 - 52 T HA 4.376 - 52 T C 172.780 - 52 T CA 63.450 - 52 T CB 69.910 - 52 T N 117.700 - 53 T HN 8.354 - 53 T HA 4.521 - 53 T C 173.000 - 53 T CA 62.110 - 53 T CB 70.380 - 53 T N 120.700 - 54 V HN 9.223 - 54 V HA 4.256 - 54 V C 173.500 - 54 V CA 61.330 - 54 V CB 33.090 - 54 V N 126.200 - 55 K HN 9.074 - 55 K HA 4.847 - 55 K C 174.610 - 55 K CA 54.265 - 55 K CB 36.111 - 55 K CG 23.547 - 55 K N 124.700 - 56 D HN 8.111 - 56 D HA 4.553 - 56 D C 177.720 - 56 D CA 56.040 - 56 D CB 43.070 - 56 D N 116.700 - 57 G HN 9.330 - 57 G HA2 4.343 - 57 G HA3 3.652 - 57 G C 175.140 - 57 G CA 44.869 - 57 G N 113.900 - 58 D HN 8.104 - 58 D HA 4.808 - 58 D C 174.100 - 58 D CA 55.700 - 58 D CB 42.080 - 58 D N 122.600 - 59 A HN 8.326 - 59 A HA 5.208 - 59 A C 174.350 - 59 A CA 50.110 - 59 A CB 20.760 - 59 A N 121.100 - 60 V HN 9.061 - 60 V HA 4.117 - 60 V C 174.300 - 60 V CA 61.830 - 60 V CB 33.640 - 60 V N 121.800 - 61 E HN 9.027 - 61 E HA 4.778 - 61 E C 176.200 - 61 E CA 54.152 - 61 E CB 32.477 - 61 E CG 35.798 - 61 E N 123.900 - 62 F HN 9.075 - 62 F HA 5.317 - 62 F C 174.490 - 62 F CA 54.910 - 62 F CB 39.640 - 62 F N 122.000 - 63 L HN 8.996 - 63 L HA 4.643 - 63 L C 175.030 - 63 L CA 53.630 - 63 L CB 44.680 - 63 L CG 27.270 - 63 L N 125.000 - 64 Y HN 8.669 - 64 Y HA 4.758 - 64 Y C 175.630 - 64 Y CA 57.460 - 64 Y CB 39.690 - 64 Y N 120.100 - 65 F HN 8.688 - 65 F HA 4.777 - 65 F C 175.940 - 65 F CA 57.325 - 65 F CB 39.340 - 65 F N 122.100 - 66 M HN 8.611 - 66 M HA 4.537 - 66 M C 176.630 - 66 M CA 55.370 - 66 M CB 32.710 - 66 M CG 32.130 - 66 M N 121.700 - 70 K HN 8.153 - 70 K HA 4.255 - 70 K C 176.490 - 70 K CA 56.370 - 70 K CB 33.130 - 70 K CG 24.780 - 70 K N 120.500 - -S2 -1 0.76456704934 M -2 0.76468032591 N -3 0.764686928846 L -4 0.776963012722 T -5 0.786463491454 V -6 0.784247210773 N -7 0.757154623964 G -8 0.750932921854 K -9 0.765725361175 P -10 0.801177755151 S -11 0.821660119926 T -12 0.808870640726 V -13 0.804324044191 D -14 0.769782920069 G -15 0.780317849976 A -16 0.779987742856 E -17 0.825489521441 S -18 0.851619639224 L -19 0.888602118246 N -20 0.906323569979 V -21 0.911384800589 T -22 0.899385287243 E -23 0.887941995263 L -24 0.883274565691 L -25 0.872451390454 S -26 0.844064913666 A -27 0.812204982495 L -28 0.796712455962 K -29 0.798629256604 V -35 0.885092335043 V -36 0.894172932892 T -37 0.907623441758 V -38 0.901237317057 E -39 0.883164378217 L -40 0.84447625112 N -41 0.803499978957 G -42 0.77753852474 E -43 0.757111376419 V -44 0.791147265441 L -45 0.829603712345 E -46 0.892623639133 R -47 0.889409240906 E -48 0.881996749906 A -49 0.859917416929 F -50 0.850006793685 D -51 0.824037468753 A -52 0.818067993648 T -53 0.821112433458 T -54 0.850983815581 V -55 0.869301835009 K -56 0.876009156573 D -57 0.876358090377 G -58 0.875414873861 D -59 0.878111407611 A -60 0.86632310331 V -61 0.863667804279 E -62 0.854425946995 F -63 0.823426449371 L -64 0.734079205958 Y -65 0.632415543067 F -66 0.537028328833 M -70 0.415960451518 K - -pH -6.50 diff --git a/train_model/shifts/15877.tab b/train_model/shifts/15877.tab deleted file mode 100644 index dc8f91e..0000000 --- a/train_model/shifts/15877.tab +++ /dev/null @@ -1,888 +0,0 @@ -REMARK 41 G HN 5.457 25.363 15.817 -REMARK 41 G HA2 3.306 25.363 15.817 -REMARK 41 G HA3 3.999 25.363 15.817 -REMARK 41 G C 173.426 25.363 15.817 -REMARK 41 G CA 44.673 25.363 15.817 -REMARK 41 G N 104.628 25.363 15.817 -REMARK 42 E HN 7.440 26.230 15.817 -REMARK 42 E HA 4.278 26.230 15.817 -REMARK 42 E C 176.306 26.230 15.817 -REMARK 42 E CA 56.358 26.230 15.817 -REMARK 42 E CB 31.014 26.230 15.817 -REMARK 42 E CG 37.351 26.230 15.817 -REMARK 42 E N 122.648 26.230 15.817 -REMARK 43 K HN 8.912 28.537 15.817 -REMARK 43 K HA 4.680 28.537 15.817 -REMARK 43 K C 177.063 28.537 15.817 -REMARK 43 K CA 55.652 28.537 15.817 -REMARK 43 K CB 34.871 28.537 15.817 -REMARK 43 K CG 24.434 28.537 15.817 -REMARK 43 K N 123.569 28.537 15.817 -REMARK 44 Q HN 8.446 28.433 15.817 -REMARK 44 Q HA 4.545 28.433 15.817 -REMARK 44 Q C 177.152 28.433 15.817 -REMARK 44 Q CA 57.561 28.433 15.817 -REMARK 44 Q CB 30.671 28.433 15.817 -REMARK 44 Q CG 34.171 28.433 15.817 -REMARK 44 Q N 118.990 28.433 15.817 -REMARK 117 Q HN 7.180 27.620 15.817 -REMARK 117 Q HA 4.460 27.620 15.817 -REMARK 117 Q C 172.901 27.620 15.817 -REMARK 117 Q CA 53.974 27.620 15.817 -REMARK 117 Q CB 32.192 27.620 15.817 -REMARK 117 Q CG 33.302 27.620 15.817 -REMARK 117 Q N 116.449 27.620 15.817 -REMARK 118 E HN 7.878 33.860 15.817 -REMARK 118 E HA 3.259 33.860 15.817 -REMARK 118 E C 175.233 33.860 15.817 -REMARK 118 E CA 56.890 33.860 15.817 -REMARK 118 E CB 30.325 33.860 15.817 -REMARK 118 E CG 36.391 33.860 15.817 -REMARK 118 E N 117.687 33.860 15.817 -REMARK 119 T HN 6.968 38.083 15.817 -REMARK 119 T HA 4.082 38.083 15.817 -REMARK 119 T C 173.134 38.083 15.817 -REMARK 119 T CA 60.123 38.083 15.817 -REMARK 119 T CB 70.147 38.083 15.817 -REMARK 119 T N 109.548 38.083 15.817 -REMARK 120 F HN 8.138 42.257 15.817 -REMARK 120 F HA 4.436 42.257 15.817 -REMARK 120 F C 174.902 42.257 15.817 -REMARK 120 F CA 56.750 42.257 15.817 -REMARK 120 F CB 39.411 42.257 15.817 -REMARK 120 F N 121.777 42.257 15.817 -REMARK 121 G HN 7.872 46.447 15.817 -REMARK 121 G HA2 3.762 46.447 15.817 -REMARK 121 G HA3 3.762 46.447 15.817 -REMARK 121 G CA 46.149 46.447 15.817 -REMARK 121 G N 115.421 46.447 15.817 - -DATA SEQUENCE SMPSEKTFKQ RRSFEQRVED VRLIREQHPT KIPVIIERYK GEKQLPVLDK -DATA SEQUENCE TKFLVPDHVN MSELIKIIRR RLQLNANQAF FLLVNGHSMV SVSTPISEVY -DATA SEQUENCE ESERDEDGFL YMVYASQETF G - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 S HN 8.146 - 1 S HA 4.462 - 1 S C 174.176 - 1 S CA 58.158 - 1 S CB 64.013 - 1 S N 115.132 - 2 M HN 8.414 - 2 M HA 4.826 - 2 M CA 53.382 - 2 M CB 32.478 - 2 M CG 32.020 - 2 M N 122.882 - 3 P HA 4.425 - 3 P C 176.847 - 3 P CA 63.386 - 3 P CB 32.077 - 3 P CG 27.404 - 4 S HN 8.347 - 4 S HA 4.391 - 4 S C 174.643 - 4 S CA 58.336 - 4 S CB 63.798 - 4 S N 115.234 - 5 E HN 8.472 - 5 E HA 4.297 - 5 E C 176.352 - 5 E CA 56.572 - 5 E CB 30.285 - 5 E CG 36.296 - 5 E N 123.045 - 6 K HN 8.214 - 6 K HA 4.500 - 6 K C 177.243 - 6 K CA 55.943 - 6 K CB 34.621 - 6 K CG 25.582 - 6 K N 121.467 - 7 T HN 8.431 - 7 T HA 4.383 - 7 T C 175.360 - 7 T CA 61.124 - 7 T CB 69.863 - 7 T N 114.691 - 8 F HN 10.194 - 8 F HA 3.904 - 8 F C 177.000 - 8 F CA 63.388 - 8 F CB 39.586 - 8 F N 124.861 - 9 K HN 8.707 - 9 K HA 3.761 - 9 K C 177.496 - 9 K CA 59.945 - 9 K CB 33.870 - 9 K CG 26.706 - 9 K N 114.189 - 10 Q HN 7.284 - 10 Q HA 4.113 - 10 Q C 177.416 - 10 Q CA 56.743 - 10 Q CB 30.002 - 10 Q CG 34.668 - 10 Q N 112.843 - 11 R HN 7.889 - 11 R HA 4.255 - 11 R C 175.059 - 11 R CA 57.018 - 11 R CB 31.628 - 11 R CG 27.501 - 11 R N 117.567 - 12 R HN 7.443 - 12 R HA 4.493 - 12 R CA 54.172 - 12 R CB 32.857 - 12 R CG 27.337 - 12 R N 122.786 - 13 S HA 4.403 - 13 S C 174.222 - 13 S CA 58.274 - 13 S CB 64.821 - 14 F HN 9.239 - 14 F HA 4.035 - 14 F C 176.023 - 14 F CA 62.790 - 14 F CB 39.580 - 14 F N 123.729 - 15 E HN 9.093 - 15 E HA 3.813 - 15 E C 179.549 - 15 E CA 60.444 - 15 E CB 28.804 - 15 E CG 37.367 - 15 E N 115.336 - 16 Q HN 7.752 - 16 Q HA 4.044 - 16 Q C 177.931 - 16 Q CA 58.486 - 16 Q CB 29.393 - 16 Q CG 34.879 - 16 Q N 119.145 - 17 R HN 8.577 - 17 R HA 4.280 - 17 R C 177.128 - 17 R CA 61.442 - 17 R N 121.288 - 18 V HN 8.329 - 18 V HA 3.938 - 18 V C 179.744 - 18 V CA 65.441 - 18 V CB 32.080 - 18 V N 116.752 - 19 E HN 7.445 - 19 E HA 4.270 - 19 E C 177.625 - 19 E CA 58.637 - 19 E CB 29.398 - 19 E CG 35.473 - 19 E N 120.323 - 20 D HN 8.690 - 20 D HA 4.514 - 20 D C 179.877 - 20 D CA 57.224 - 20 D CB 41.487 - 20 D N 120.313 - 21 V HN 7.731 - 21 V HA 3.394 - 21 V C 176.989 - 21 V CA 65.989 - 21 V CB 31.291 - 21 V N 119.119 - 22 R HN 8.313 - 22 R HA 3.825 - 22 R C 180.178 - 22 R CA 59.821 - 22 R CB 30.164 - 22 R CG 27.235 - 22 R N 120.772 - 23 L HN 8.306 - 23 L HA 4.076 - 23 L C 180.221 - 23 L CA 57.541 - 23 L CB 42.300 - 23 L CG 27.104 - 23 L N 116.413 - 24 I HN 7.864 - 24 I HA 4.090 - 24 I C 177.922 - 24 I CA 60.190 - 24 I CB 38.072 - 24 I N 121.259 - 25 R HN 8.339 - 25 R HA 3.973 - 25 R C 178.479 - 25 R CA 57.337 - 25 R CB 28.663 - 25 R CG 27.046 - 25 R N 121.816 - 26 E HN 7.133 - 26 E HA 4.052 - 26 E C 178.158 - 26 E CA 58.367 - 26 E CB 29.903 - 26 E CG 36.308 - 26 E N 116.794 - 27 Q HN 7.283 - 27 Q HA 3.888 - 27 Q C 176.088 - 27 Q CA 57.676 - 27 Q CB 30.382 - 27 Q CG 33.842 - 27 Q N 116.373 - 28 H HN 8.223 - 28 H HA 4.941 - 28 H CA 53.278 - 28 H CB 30.933 - 28 H N 115.408 - 29 P HA 4.562 - 29 P C 178.046 - 29 P CA 64.821 - 29 P CB 32.447 - 29 P CG 27.229 - 30 T HN 7.820 - 30 T HA 4.583 - 30 T C 172.723 - 30 T CA 60.826 - 30 T CB 68.641 - 30 T N 106.682 - 31 K HN 7.453 - 31 K HA 4.850 - 31 K C 174.296 - 31 K CA 53.944 - 31 K CB 36.098 - 31 K CG 26.296 - 31 K N 117.809 - 32 I HN 9.265 - 32 I HA 4.106 - 32 I CA 54.606 - 32 I CB 38.448 - 32 I N 122.497 - 33 P HA 5.252 - 33 P C 174.652 - 33 P CA 61.704 - 33 P CB 31.873 - 33 P CG 27.285 - 34 V HN 9.359 - 34 V HA 5.298 - 34 V C 173.633 - 34 V CA 59.830 - 34 V CB 36.154 - 34 V N 124.496 - 35 I HN 8.667 - 35 I HA 4.867 - 35 I C 175.770 - 35 I CA 56.320 - 35 I CB 36.909 - 35 I N 127.447 - 36 I HN 8.422 - 36 I HA 4.890 - 36 I C 175.098 - 36 I CA 60.806 - 36 I CB 39.357 - 36 I N 124.267 - 37 E HN 8.335 - 37 E HA 4.820 - 37 E C 173.502 - 37 E CA 54.214 - 37 E CB 35.547 - 37 E CG 39.211 - 37 E N 123.296 - 38 R HN 8.891 - 38 R HA 2.755 - 38 R C 176.165 - 38 R CA 56.235 - 38 R CB 31.328 - 38 R CG 26.579 - 38 R N 123.143 - 39 Y HN 8.681 - 39 Y HA 4.331 - 39 Y C 177.064 - 39 Y CA 57.769 - 39 Y CB 39.552 - 39 Y N 128.699 - 40 K HN 8.454 - 40 K HA 3.841 - 40 K C 176.290 - 40 K CA 58.772 - 40 K CB 31.738 - 40 K CG 23.916 - 40 K N 130.022 - 45 L HN 9.043 - 45 L HA 4.716 - 45 L CA 53.078 - 45 L CB 43.614 - 45 L CG 27.539 - 45 L N 120.375 - 46 P HA 4.723 - 46 P C 175.883 - 46 P CA 62.005 - 46 P CB 32.609 - 46 P CG 27.113 - 47 V HN 8.437 - 47 V HA 3.914 - 47 V C 175.367 - 47 V CA 62.700 - 47 V CB 32.927 - 47 V N 118.440 - 48 L HN 7.863 - 48 L HA 4.384 - 48 L C 176.088 - 48 L CA 54.851 - 48 L CB 43.841 - 48 L CG 27.214 - 48 L N 129.127 - 49 D HN 8.699 - 49 D HA 4.293 - 49 D C 175.121 - 49 D CA 55.717 - 49 D CB 40.260 - 49 D N 121.389 - 50 K HN 7.251 - 50 K HA 4.540 - 50 K C 174.664 - 50 K CA 53.211 - 50 K CB 35.514 - 50 K CG 24.193 - 50 K N 118.260 - 51 T HN 8.162 - 51 T HA 4.685 - 51 T C 171.631 - 51 T CA 63.581 - 51 T CB 71.587 - 51 T N 112.535 - 52 K HN 6.971 - 52 K HA 4.443 - 52 K C 175.417 - 52 K CA 55.209 - 52 K CB 33.309 - 52 K CG 24.093 - 52 K N 120.227 - 53 F HN 9.688 - 53 F HA 5.675 - 53 F C 174.348 - 53 F CA 56.625 - 53 F CB 43.109 - 53 F N 124.646 - 54 L HN 8.470 - 54 L HA 5.044 - 54 L C 176.144 - 54 L CA 52.954 - 54 L CB 45.081 - 54 L CG 26.136 - 54 L N 119.430 - 55 V HN 8.802 - 55 V HA 4.640 - 55 V CA 58.549 - 55 V CB 35.342 - 55 V N 123.841 - 56 P HA 4.439 - 56 P C 176.666 - 56 P CA 64.256 - 56 P CB 32.783 - 56 P CG 28.685 - 57 D HN 8.412 - 57 D HA 3.848 - 57 D C 175.417 - 57 D CA 56.616 - 57 D CB 40.410 - 57 D N 120.415 - 58 H HN 7.373 - 58 H HA 4.770 - 58 H C 176.594 - 58 H CA 55.584 - 58 H CB 30.628 - 58 H N 113.439 - 59 V HN 7.249 - 59 V HA 3.903 - 59 V C 175.014 - 59 V CA 62.726 - 59 V CB 32.190 - 59 V N 122.597 - 60 N HN 8.677 - 60 N HA 5.187 - 60 N C 176.477 - 60 N CA 51.181 - 60 N CB 39.947 - 60 N CG 175.725 - 60 N N 122.962 - 61 M HN 8.038 - 61 M HA 4.426 - 61 M C 177.996 - 61 M CA 57.118 - 61 M CB 29.998 - 61 M CG 32.258 - 61 M N 116.814 - 62 S HN 8.401 - 62 S HA 4.132 - 62 S C 177.255 - 62 S CA 61.559 - 62 S CB 62.430 - 62 S N 114.109 - 63 E HN 8.014 - 63 E HA 4.016 - 63 E C 178.327 - 63 E CA 58.787 - 63 E CB 29.814 - 63 E CG 36.451 - 63 E N 122.806 - 64 L HN 8.254 - 64 L HA 3.932 - 64 L C 178.029 - 64 L CA 57.986 - 64 L CB 41.377 - 64 L CG 27.020 - 64 L N 120.526 - 65 I HN 8.415 - 65 I HA 3.377 - 65 I C 177.078 - 65 I CA 66.699 - 65 I CB 38.128 - 65 I N 118.349 - 66 K HN 7.366 - 66 K HA 3.696 - 66 K C 179.260 - 66 K CA 60.593 - 66 K CB 32.421 - 66 K CG 25.672 - 66 K N 118.334 - 67 I HN 8.179 - 67 I HA 3.546 - 67 I C 178.784 - 67 I CA 65.488 - 67 I CB 38.593 - 67 I N 119.791 - 68 I HN 8.279 - 68 I HA 3.391 - 68 I C 177.403 - 68 I CA 63.144 - 68 I CB 35.269 - 68 I N 120.267 - 69 R HN 8.454 - 69 R HA 2.966 - 69 R C 178.385 - 69 R CA 60.642 - 69 R CB 30.442 - 69 R CG 28.835 - 69 R N 118.881 - 70 R HN 7.492 - 70 R HA 4.164 - 70 R C 180.253 - 70 R CA 58.510 - 70 R CB 29.587 - 70 R CG 27.377 - 70 R N 116.411 - 71 R HN 8.086 - 71 R HA 4.025 - 71 R C 178.558 - 71 R CA 59.428 - 71 R CB 30.235 - 71 R CG 29.514 - 71 R N 122.779 - 72 L HN 7.755 - 72 L HA 4.081 - 72 L C 174.852 - 72 L CA 55.060 - 72 L CB 43.109 - 72 L CG 26.237 - 72 L N 116.551 - 73 Q HN 7.740 - 73 Q HA 3.853 - 73 Q C 175.619 - 73 Q CA 56.273 - 73 Q CB 25.939 - 73 Q CG 34.286 - 73 Q N 114.737 - 74 L HN 7.525 - 74 L HA 4.242 - 74 L C 178.611 - 74 L CA 54.382 - 74 L CB 41.995 - 74 L CG 25.926 - 74 L N 114.861 - 75 N HN 8.970 - 75 N HA 4.694 - 75 N C 176.527 - 75 N CA 52.686 - 75 N CB 39.583 - 75 N CG 176.348 - 75 N N 121.274 - 76 A HN 8.697 - 76 A HA 3.966 - 76 A C 178.002 - 76 A CA 54.797 - 76 A CB 18.669 - 76 A N 123.590 - 77 N HN 8.344 - 77 N HA 4.585 - 77 N C 175.371 - 77 N CA 53.183 - 77 N CB 38.277 - 77 N CG 177.281 - 77 N N 112.004 - 78 Q HN 7.532 - 78 Q HA 4.281 - 78 Q C 175.001 - 78 Q CA 55.875 - 78 Q CB 30.227 - 78 Q CG 35.072 - 78 Q N 120.237 - 79 A HN 8.732 - 79 A HA 4.183 - 79 A C 176.367 - 79 A CA 52.798 - 79 A CB 20.051 - 79 A N 130.399 - 80 F HN 7.603 - 80 F HA 4.449 - 80 F C 171.709 - 80 F CA 59.101 - 80 F CB 42.282 - 80 F N 118.988 - 81 F HN 8.507 - 81 F HA 4.421 - 81 F C 172.644 - 81 F CA 56.711 - 81 F CB 41.880 - 81 F N 126.042 - 82 L HN 8.199 - 82 L HA 4.883 - 82 L C 174.440 - 82 L CA 53.153 - 82 L CB 45.520 - 82 L CG 26.962 - 82 L N 121.512 - 83 L HN 9.349 - 83 L HA 4.810 - 83 L C 177.075 - 83 L CA 54.122 - 83 L CB 43.394 - 83 L CG 27.802 - 83 L N 125.253 - 84 V HN 8.681 - 84 V HA 4.411 - 84 V C 175.797 - 84 V CA 61.630 - 84 V CB 33.647 - 84 V N 123.543 - 85 N HN 9.622 - 85 N HA 4.399 - 85 N C 175.042 - 85 N CA 54.610 - 85 N CB 37.927 - 85 N CG 178.387 - 85 N N 125.848 - 86 G HN 8.551 - 86 G HA2 3.368 - 86 G HA3 4.064 - 86 G C 173.524 - 86 G CA 45.588 - 86 G N 101.093 - 87 H HN 7.906 - 87 H HA 5.003 - 87 H C 173.910 - 87 H CA 54.213 - 87 H CB 31.482 - 87 H N 117.253 - 88 S HN 8.846 - 88 S HA 4.702 - 88 S C 175.739 - 88 S CA 58.245 - 88 S CB 63.764 - 88 S N 117.469 - 89 M HN 9.174 - 89 M HA 4.820 - 89 M C 176.294 - 89 M CA 54.853 - 89 M CB 33.183 - 89 M CG 32.633 - 89 M N 125.111 - 90 V HN 8.217 - 90 V HA 4.063 - 90 V C 176.249 - 90 V CA 63.377 - 90 V CB 32.473 - 90 V N 120.477 - 91 S HN 8.356 - 91 S HA 4.614 - 91 S C 175.841 - 91 S CA 57.860 - 91 S CB 63.398 - 91 S N 116.676 - 92 V HN 8.158 - 92 V HA 4.245 - 92 V C 175.856 - 92 V CA 63.121 - 92 V CB 31.872 - 92 V N 119.994 - 93 S HN 8.368 - 93 S HA 4.581 - 93 S C 174.154 - 93 S CA 57.706 - 93 S CB 63.126 - 93 S N 116.504 - 94 T HN 7.427 - 94 T HA 4.464 - 94 T CA 61.032 - 94 T CB 70.505 - 94 T N 119.172 - 95 P HA 4.426 - 95 P C 178.692 - 95 P CA 62.921 - 95 P CB 32.774 - 95 P CG 28.014 - 96 I HN 9.324 - 96 I HA 3.956 - 96 I C 176.415 - 96 I CA 63.880 - 96 I CB 38.055 - 96 I N 123.862 - 97 S HN 8.211 - 97 S HA 3.978 - 97 S C 176.494 - 97 S CA 61.576 - 97 S CB 61.262 - 97 S N 116.529 - 98 E HN 7.329 - 98 E HA 4.290 - 98 E C 179.288 - 98 E CA 58.705 - 98 E CB 29.791 - 98 E CG 36.582 - 98 E N 122.955 - 99 V HN 7.386 - 99 V HA 3.815 - 99 V C 177.662 - 99 V CA 65.774 - 99 V CB 32.047 - 99 V N 120.888 - 100 Y HN 8.984 - 100 Y HA 4.013 - 100 Y C 176.355 - 100 Y CA 62.118 - 100 Y CB 38.921 - 100 Y N 118.874 - 101 E HN 7.433 - 101 E HA 3.833 - 101 E C 177.674 - 101 E CA 58.895 - 101 E CB 29.577 - 101 E CG 35.853 - 101 E N 114.383 - 102 S HN 7.423 - 102 S HA 4.552 - 102 S C 176.554 - 102 S CA 60.200 - 102 S CB 64.828 - 102 S N 108.722 - 103 E HN 8.488 - 103 E HA 4.752 - 103 E C 176.653 - 103 E CA 55.464 - 103 E CB 30.611 - 103 E CG 34.880 - 103 E N 116.116 - 104 R HN 7.511 - 104 R HA 4.241 - 104 R C 174.634 - 104 R CA 56.926 - 104 R CB 29.713 - 104 R CG 25.196 - 104 R N 117.180 - 105 D HN 9.069 - 105 D HA 4.774 - 105 D C 177.460 - 105 D CA 53.852 - 105 D CB 43.424 - 105 D N 123.349 - 106 E HN 8.982 - 106 E HA 4.199 - 106 E C 177.398 - 106 E CA 59.413 - 106 E CB 29.983 - 106 E CG 36.464 - 106 E N 125.197 - 107 D HN 9.873 - 107 D HA 4.211 - 107 D C 175.775 - 107 D CA 54.698 - 107 D CB 40.187 - 107 D N 118.717 - 108 G HN 7.971 - 108 G HA2 3.431 - 108 G HA3 4.526 - 108 G C 175.138 - 108 G CA 45.029 - 108 G N 105.017 - 109 F HN 9.799 - 109 F HA 4.607 - 109 F C 175.171 - 109 F CA 60.222 - 109 F CB 40.433 - 109 F N 123.309 - 110 L HN 8.061 - 110 L HA 5.022 - 110 L C 174.033 - 110 L CA 53.539 - 110 L CB 45.284 - 110 L CG 27.432 - 110 L N 119.999 - 111 Y HN 9.363 - 111 Y HA 4.906 - 111 Y C 176.538 - 111 Y CA 59.335 - 111 Y CB 39.485 - 111 Y N 126.322 - 112 M HN 9.496 - 112 M HA 5.522 - 112 M C 175.676 - 112 M CA 54.216 - 112 M CB 36.821 - 112 M CG 33.602 - 112 M N 119.003 - 113 V HN 8.749 - 113 V HA 5.967 - 113 V C 174.893 - 113 V CA 58.896 - 113 V CB 36.149 - 113 V N 119.658 - 114 Y HN 8.210 - 114 Y HA 6.141 - 114 Y C 173.353 - 114 Y CA 54.161 - 114 Y CB 43.538 - 114 Y N 118.947 - 115 A HN 8.483 - 115 A HA 4.762 - 115 A C 176.033 - 115 A CA 51.223 - 115 A CB 24.521 - 115 A N 119.557 - 116 S HN 9.835 - 116 S HA 4.497 - 116 S C 172.664 - 116 S CA 58.669 - 116 S CB 63.570 - 116 S N 114.435 - -S2 -1 0.0617421670182 S -2 0.0636935924112 M -3 0.0889216592644 P -4 0.182153723677 S -5 0.326516665509 E -6 0.553187840108 K -7 0.712430840402 T -8 0.867703136832 F -9 0.873398994511 K -10 0.840599085654 Q -11 0.768454919603 R -12 0.754925603298 R -13 0.779879529164 S -14 0.855904126333 F -15 0.892556873589 E -16 0.89005999309 Q -17 0.878945475384 R -18 0.879340953082 V -19 0.888353364137 E -20 0.902815580249 D -21 0.902849375094 V -22 0.894334297504 R -23 0.863512186245 L -24 0.842133413585 I -25 0.838906600261 R -26 0.839379042964 E -27 0.811065829212 Q -28 0.772884925761 H -29 0.78064173771 P -30 0.825001447785 T -31 0.884950256423 K -32 0.909678304296 I -33 0.922141659383 P -34 0.92468296862 V -35 0.912282801638 I -36 0.891464760592 I -37 0.871030019542 E -38 0.854776800782 R -39 0.839237622923 Y -40 0.835387139662 K -45 0.759365024075 L -46 0.748336015997 P -47 0.733582366459 V -48 0.762487020215 L -49 0.810329755352 D -50 0.859930398308 K -51 0.871076432989 T -52 0.875232183261 K -53 0.884626812764 F -54 0.871679998117 L -55 0.858576696678 V -56 0.832685752581 P -57 0.830767916813 D -58 0.8093480473 H -59 0.796278791932 V -60 0.79887076726 N -61 0.823482495831 M -62 0.853559154281 S -63 0.867613585834 E -64 0.88438011856 L -65 0.903892415603 I -66 0.914593055669 K -67 0.91899347452 I -68 0.91786666193 I -69 0.918929025979 R -70 0.903112377251 R -71 0.876947638908 R -72 0.847057451691 L -73 0.812945576063 Q -74 0.784730110575 L -75 0.730299039289 N -76 0.684809679697 A -77 0.615710974958 N -78 0.630964015336 Q -79 0.675872892871 A -80 0.791364301204 F -81 0.842578008491 F -82 0.86305188723 L -83 0.841065515284 L -84 0.811054839758 V -85 0.784113470286 N -86 0.754753015933 G -87 0.72720122399 H -88 0.672568964722 S -89 0.642730172497 M -90 0.591849054469 V -91 0.581509753596 S -92 0.576271107461 V -93 0.631388293238 S -94 0.696603008433 T -95 0.777421657899 P -96 0.828890355243 I -97 0.863958786413 S -98 0.877604718366 E -99 0.88590128354 V -100 0.889220365553 Y -101 0.882221402658 E -102 0.851089507028 S -103 0.815959627509 E -104 0.802789837924 R -105 0.814936659923 D -106 0.835914248184 E -107 0.841234356588 D -108 0.850087535044 G -109 0.858999366761 F -110 0.88040674701 L -111 0.896579504218 Y -112 0.920150600524 M -113 0.934870430832 V -114 0.931849331136 Y -115 0.897774654478 A -116 0.877323178648 S - -pH -7.00 diff --git a/train_model/shifts/15882.tab b/train_model/shifts/15882.tab deleted file mode 100644 index 8e7ccd5..0000000 --- a/train_model/shifts/15882.tab +++ /dev/null @@ -1,493 +0,0 @@ - -DATA SEQUENCE GAMKCPTKVV LLRNMVGAGE VDEDLEVETK EECEKYGKVG KCVIFEIPGA -DATA SEQUENCE PDDEAVRIFL EFERVESAIK AVVDLNGRYF GGRVVKACFY NLDKFRVLDL -DATA SEQUENCE AEQV - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 M CA 57.474 - 3 M CB 32.489 - 4 K HN 8.625 - 4 K CA 61.501 - 4 K CB 32.289 - 4 K N 128.694 - 5 C HN 7.821 - 5 C CA 59.163 - 5 C CB 28.891 - 5 C N 116.752 - 6 P CA 62.535 - 6 P CB 31.975 - 7 T HN 6.462 - 7 T CA 58.895 - 7 T CB 73.115 - 7 T N 116.119 - 8 K HN 8.053 - 8 K CA 57.674 - 8 K CB 32.521 - 8 K N 112.367 - 9 V HN 8.371 - 9 V CA 60.756 - 9 V CB 31.871 - 9 V N 120.031 - 10 V HN 8.941 - 10 V CA 60.332 - 10 V CB 34.883 - 10 V N 126.921 - 11 L HN 8.641 - 11 L CA 52.252 - 11 L CB 42.812 - 11 L N 127.488 - 12 L HN 9.372 - 12 L CA 52.605 - 12 L CB 42.816 - 12 L N 128.158 - 13 R HN 8.788 - 13 R CA 54.301 - 13 R CB 34.164 - 13 R N 122.736 - 14 N HN 9.636 - 14 N CA 53.458 - 14 N CB 38.624 - 14 N N 118.229 - 15 M HN 8.199 - 15 M CA 57.915 - 15 M CB 33.860 - 15 M N 115.860 - 16 V HN 6.758 - 16 V CA 58.188 - 16 V CB 35.174 - 16 V N 106.354 - 17 G HN 8.229 - 17 G CA 43.589 - 17 G N 109.417 - 18 A HN 7.830 - 18 A CA 53.051 - 18 A CB 18.393 - 18 A N 120.302 - 19 G HN 8.585 - 19 G CA 45.331 - 19 G N 109.690 - 20 E HN 8.004 - 20 E CA 56.837 - 20 E CB 29.157 - 20 E N 116.358 - 21 V HN 7.761 - 21 V CA 63.893 - 21 V CB 31.229 - 21 V N 121.451 - 22 D HN 7.312 - 22 D CA 52.300 - 22 D CB 42.303 - 22 D N 127.362 - 23 E HN 8.604 - 23 E CA 58.748 - 23 E CB 29.153 - 23 E N 119.942 - 24 D HN 7.989 - 24 D CA 54.856 - 24 D CB 40.798 - 24 D N 118.644 - 25 L HN 7.310 - 25 L CA 58.162 - 25 L CB 41.012 - 25 L N 122.564 - 26 E HN 8.495 - 26 E CA 60.223 - 26 E CB 30.569 - 26 E N 122.145 - 27 V HN 7.361 - 27 V CA 66.018 - 27 V CB 30.789 - 27 V N 119.443 - 28 E HN 8.226 - 28 E CA 58.768 - 28 E CB 29.390 - 28 E N 119.662 - 30 K HN 7.526 - 30 K CA 58.892 - 30 K CB 28.449 - 30 K N 127.690 - 31 E HN 8.049 - 31 E CB 29.639 - 31 E N 117.445 - 32 E HN 8.041 - 32 E CA 58.440 - 32 E CB 28.482 - 32 E N 122.387 - 33 C HN 7.676 - 33 C CA 62.438 - 33 C CB 27.727 - 33 C N 114.154 - 34 E HN 7.502 - 34 E CA 57.749 - 34 E CB 28.336 - 34 E N 121.718 - 35 K HN 7.113 - 35 K CA 57.825 - 35 K CB 30.742 - 35 K N 117.539 - 36 Y HN 7.307 - 36 Y CA 58.402 - 36 Y CB 37.940 - 36 Y N 120.243 - 37 G HN 7.243 - 37 G CA 44.287 - 37 G N 107.168 - 38 K HN 7.920 - 38 K CA 55.917 - 38 K CB 32.876 - 38 K N 121.970 - 39 V HN 7.975 - 39 V CA 61.830 - 39 V CB 33.023 - 39 V N 122.634 - 40 G HN 9.076 - 40 G CA 45.939 - 40 G N 117.108 - 41 K HN 7.425 - 41 K CA 56.009 - 41 K CB 36.224 - 41 K N 119.897 - 42 C HN 8.425 - 42 C CA 56.157 - 42 C CB 28.979 - 42 C N 124.634 - 43 V HN 8.944 - 43 V CA 60.941 - 43 V CB 36.663 - 43 V N 129.089 - 44 I HN 8.741 - 44 I CA 60.498 - 44 I CB 37.722 - 44 I N 127.963 - 45 F HN 9.391 - 45 F CA 56.495 - 45 F CB 44.097 - 45 F N 131.889 - 46 E HN 7.893 - 46 E CA 54.014 - 46 E CB 31.604 - 46 E N 128.596 - 47 I HN 8.762 - 47 I CA 58.357 - 47 I CB 38.620 - 47 I N 126.776 - 48 P CA 63.223 - 48 P CB 31.468 - 49 G HN 8.535 - 49 G CA 45.412 - 49 G N 112.703 - 50 A HN 6.832 - 50 A CA 50.321 - 50 A CB 17.535 - 50 A N 123.603 - 51 P CA 62.598 - 51 P CB 32.083 - 52 D HN 8.582 - 52 D CA 58.263 - 52 D CB 42.571 - 52 D N 121.912 - 53 D HN 8.284 - 53 D CA 53.643 - 53 D CB 39.359 - 53 D N 113.755 - 54 E HN 7.436 - 54 E CA 55.041 - 54 E CB 32.646 - 54 E N 116.096 - 55 A HN 6.847 - 55 A CA 55.693 - 55 A CB 19.532 - 55 A N 120.637 - 56 V HN 7.835 - 56 V CA 62.223 - 56 V CB 31.807 - 56 V N 114.650 - 57 R HN 9.170 - 57 R CA 55.833 - 57 R CB 32.473 - 57 R N 131.166 - 58 I HN 7.848 - 58 I CA 60.659 - 58 I CB 39.499 - 58 I N 122.711 - 59 F HN 9.364 - 59 F CA 55.831 - 59 F CB 42.590 - 59 F N 125.983 - 60 L HN 9.095 - 60 L CA 52.682 - 60 L CB 44.841 - 60 L N 123.208 - 61 E HN 8.316 - 61 E CA 54.048 - 61 E CB 30.829 - 61 E N 123.199 - 62 F HN 9.233 - 62 F CA 58.636 - 62 F CB 40.860 - 62 F N 127.805 - 63 E HN 7.854 - 63 E CA 59.084 - 63 E CB 30.077 - 63 E N 119.519 - 64 R HN 8.184 - 64 R CA 53.626 - 64 R CB 32.626 - 64 R N 115.348 - 65 V HN 8.832 - 65 V CA 65.573 - 65 V CB 31.735 - 65 V N 125.583 - 66 E HN 9.290 - 66 E CA 60.639 - 66 E CB 28.500 - 66 E N 119.504 - 67 S HN 6.775 - 67 S CA 60.697 - 67 S CB 62.958 - 67 S N 115.176 - 68 A HN 6.433 - 68 A CA 54.612 - 68 A CB 19.491 - 68 A N 124.599 - 69 I HN 7.990 - 69 I CA 65.772 - 69 I CB 38.694 - 69 I N 117.308 - 70 K HN 6.815 - 70 K CA 59.396 - 70 K CB 32.551 - 70 K N 117.306 - 71 A HN 7.276 - 71 A CA 54.197 - 71 A CB 18.850 - 71 A N 121.985 - 72 V HN 7.703 - 72 V CA 67.162 - 72 V CB 30.956 - 72 V N 118.261 - 73 V HN 7.545 - 73 V CA 65.430 - 73 V CB 31.333 - 73 V N 117.033 - 74 D HN 7.396 - 74 D CA 56.514 - 74 D CB 43.123 - 74 D N 117.760 - 75 L HN 8.097 - 75 L CA 56.061 - 75 L CB 43.201 - 75 L N 115.801 - 76 N HN 7.529 - 76 N CA 56.201 - 76 N CB 38.120 - 76 N N 115.281 - 77 G HN 8.839 - 77 G CA 49.064 - 77 G N 117.439 - 78 R HN 7.578 - 78 R CA 52.306 - 78 R CB 31.346 - 78 R N 120.033 - 79 Y HN 8.018 - 79 Y CA 57.734 - 79 Y CB 38.830 - 79 Y N 123.130 - 80 F HN 9.168 - 80 F CA 57.342 - 80 F CB 38.465 - 80 F N 126.914 - 81 G HN 8.685 - 81 G CA 46.919 - 81 G N 117.503 - 82 G HN 7.772 - 82 G CA 44.655 - 82 G N 106.720 - 83 R HN 7.411 - 83 R CA 55.039 - 83 R CB 32.703 - 83 R N 121.712 - 84 V HN 7.841 - 84 V CA 61.849 - 84 V CB 30.835 - 84 V N 121.247 - 85 V HN 8.637 - 85 V CA 63.599 - 85 V CB 32.106 - 85 V N 132.407 - 86 K HN 8.033 - 86 K CA 54.132 - 86 K CB 28.524 - 86 K N 125.446 - 87 A HN 8.982 - 87 A CA 49.575 - 87 A N 130.125 - 88 C HN 8.474 - 88 C CA 55.624 - 88 C CB 30.267 - 88 C N 118.052 - 89 F HN 7.853 - 89 F CA 57.497 - 89 F CB 40.511 - 89 F N 118.994 - 90 Y HN 8.267 - 90 Y CA 56.899 - 90 Y CB 43.583 - 90 Y N 120.448 - 91 N HN 6.890 - 91 N CA 55.596 - 91 N CB 40.114 - 91 N N 125.766 - 92 L HN 8.542 - 92 L CA 58.399 - 92 L CB 42.588 - 92 L N 130.070 - 93 D HN 7.609 - 93 D CA 57.842 - 93 D CB 39.614 - 93 D N 119.622 - 94 K HN 8.085 - 94 K CA 58.093 - 94 K CB 31.663 - 94 K N 118.734 - 95 F HN 8.094 - 95 F CA 61.486 - 95 F CB 39.902 - 95 F N 120.464 - 96 R HN 8.465 - 96 R CA 58.855 - 96 R CB 29.827 - 96 R N 119.606 - 97 V HN 6.858 - 97 V CA 60.201 - 97 V CB 30.521 - 97 V N 110.121 - 98 L HN 7.483 - 98 L CA 55.729 - 98 L CB 38.052 - 98 L N 118.726 - 100 L CA 54.681 - 100 L CB 39.165 - 101 A HN 7.820 - 101 A CA 51.074 - 101 A CB 19.527 - 101 A N 122.089 - 102 E HN 7.084 - 102 E CA 56.525 - 102 E CB 29.677 - 102 E N 118.235 - 103 Q HN 8.691 - 103 Q CA 56.543 - 103 Q CB 28.808 - 103 Q N 123.602 - 104 V HN 7.583 - 104 V CA 62.446 - 104 V CB 33.590 - 104 V N 124.333 - -S2 -3 0.899516596047 M -4 0.901277493492 K -5 0.903869494375 C -6 0.900233878989 P -7 0.892630040603 T -8 0.875468859953 K -9 0.86776884005 V -10 0.874254088405 V -11 0.889851037271 L -12 0.889393232885 L -13 0.870007050904 R -14 0.873329741907 N -15 0.890639154752 M -16 0.912551891518 V -17 0.839572141722 G -18 0.742127573537 A -19 0.681702530787 G -20 0.70900450755 E -21 0.778751153324 V -22 0.848741521813 D -23 0.86916052266 E -24 0.887693070292 D -25 0.899669432377 L -26 0.909565475145 E -27 0.910376924458 V -28 0.909754518242 E -30 0.905238350074 K -31 0.900125226393 E -32 0.897569253848 E -33 0.900379121046 C -34 0.883841362847 E -35 0.8609442884 K -36 0.791672117383 Y -37 0.747966485248 G -38 0.714276743236 K -39 0.74344835709 V -40 0.782934676582 G -41 0.83998064347 K -42 0.866551714573 C -43 0.889018143163 V -44 0.888799644142 I -45 0.893475456295 F -46 0.872284360589 E -47 0.830514395664 I -48 0.78318703443 P -49 0.755070195739 G -50 0.79160808146 A -51 0.837676161064 P -52 0.89402038019 D -53 0.886836749796 D -54 0.878112622459 E -55 0.858780720604 A -56 0.7977314619 V -57 0.791600414742 R -58 0.800101798072 I -59 0.868562031358 F -60 0.878414080475 L -61 0.871058427182 E -62 0.86565006867 F -63 0.876631857066 E -64 0.899710907598 R -65 0.915047943701 V -66 0.921291014401 E -67 0.914598692063 S -68 0.911459997243 A -69 0.908730240507 I -70 0.913651734904 K -71 0.911541552443 A -72 0.920086076151 V -73 0.91726922111 V -74 0.919125833391 D -75 0.903425122003 L -76 0.907162314542 N -77 0.89579010737 G -78 0.872525988213 R -79 0.826358336103 Y -80 0.805012845905 F -81 0.804286262148 G -82 0.791598209376 G -83 0.784597947645 R -84 0.790846475939 V -85 0.84264085647 V -86 0.886945633948 K -87 0.901332328328 A -88 0.883827167072 C -89 0.866813846464 F -90 0.871904645933 Y -91 0.894367679396 N -92 0.90929853625 L -93 0.911898532003 D -94 0.893088762281 K -95 0.890052463707 F -96 0.886381984199 R -97 0.896023438424 V -98 0.889945753268 L -100 0.853875823227 L -101 0.802888483339 A -102 0.74882948846 E -103 0.704517808525 Q -104 0.690022539295 V - -pH -7.00 diff --git a/train_model/shifts/15883.tab b/train_model/shifts/15883.tab deleted file mode 100644 index f926117..0000000 --- a/train_model/shifts/15883.tab +++ /dev/null @@ -1,629 +0,0 @@ -REMARK 27 G HN 8.380 45.480 26.321 -REMARK 27 G HA2 3.970 45.480 26.321 -REMARK 27 G C 174.420 45.480 26.321 -REMARK 27 G CA 45.330 45.480 26.321 -REMARK 27 G N 108.310 45.480 26.321 -REMARK 28 E HN 8.240 67.967 26.321 -REMARK 28 E HA 4.400 67.967 26.321 -REMARK 28 E C 176.820 67.967 26.321 -REMARK 28 E CA 55.980 67.967 26.321 -REMARK 28 E CB 28.710 67.967 26.321 -REMARK 28 E N 119.730 67.967 26.321 -REMARK 29 G HN 8.530 59.137 26.321 -REMARK 29 G HA2 3.970 59.137 26.321 -REMARK 29 G C 174.770 59.137 26.321 -REMARK 29 G CA 45.580 59.137 26.321 -REMARK 29 G N 110.010 59.137 26.321 -REMARK 30 G HN 8.250 45.067 26.321 -REMARK 30 G HA2 3.960 45.067 26.321 -REMARK 30 G C 174.250 45.067 26.321 -REMARK 30 G CA 45.320 45.067 26.321 -REMARK 30 G N 108.620 45.067 26.321 -REMARK 92 K HN 8.490 62.330 26.321 -REMARK 92 K C 178.410 62.330 26.321 -REMARK 92 K CA 55.730 62.330 26.321 -REMARK 92 K CB 32.630 62.330 26.321 -REMARK 92 K N 123.970 62.330 26.321 - -DATA SEQUENCE AAEELANAKK LKEQLEKLTV TIPAKAGEGG RLFGSITSKQ IAESLQAQHG -DATA SEQUENCE LKLDKRKIEL ADAIRALGYT NVPVKLHPEV TATLKVHVTE QK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 A HA 4.100 - 1 A C 173.490 - 1 A CA 51.920 - 1 A CB 19.180 - 2 A HN 8.610 - 2 A HA 4.360 - 2 A C 177.650 - 2 A CA 52.680 - 2 A CB 19.150 - 2 A N 123.730 - 3 E HN 8.460 - 3 E HA 4.360 - 3 E C 176.060 - 3 E CA 55.990 - 3 E CB 28.730 - 3 E N 120.280 - 4 E HN 8.430 - 4 E HA 4.380 - 4 E C 176.180 - 4 E CA 55.990 - 4 E CB 28.560 - 4 E N 121.880 - 5 L HN 8.280 - 5 L HA 4.310 - 5 L C 177.650 - 5 L CA 55.730 - 5 L CB 42.530 - 5 L N 123.780 - 6 A HN 8.220 - 6 A HA 4.240 - 6 A C 178.180 - 6 A CA 53.200 - 6 A CB 18.910 - 6 A N 123.830 - 7 N HN 8.300 - 7 N HA 4.620 - 7 N C 175.760 - 7 N CA 53.700 - 7 N CB 38.620 - 7 N N 117.350 - 8 A HN 8.120 - 8 A HA 4.210 - 8 A C 178.640 - 8 A CA 53.700 - 8 A CB 18.930 - 8 A N 123.980 - 9 K HN 8.130 - 9 K HA 4.180 - 9 K C 177.350 - 9 K CA 57.500 - 9 K CB 32.620 - 9 K N 119.440 - 10 K HN 8.030 - 10 K HA 4.240 - 10 K C 177.300 - 10 K CA 57.000 - 10 K CB 32.630 - 10 K N 121.320 - 11 L HN 8.080 - 11 L HA 4.290 - 11 L C 177.940 - 11 L CA 55.990 - 11 L CB 42.270 - 11 L N 122.320 - 12 K HN 8.150 - 12 K HA 4.210 - 12 K C 177.290 - 12 K CA 57.280 - 12 K CB 32.620 - 12 K N 121.260 - 13 E HN 8.170 - 13 E HA 4.270 - 13 E C 176.650 - 13 E CA 56.750 - 13 E CB 28.570 - 13 E N 120.220 - 14 Q HN 8.300 - 14 Q HA 4.290 - 14 Q C 176.510 - 14 Q CA 56.740 - 14 Q CB 29.080 - 14 Q N 121.010 - 15 L HN 8.180 - 15 L HA 4.300 - 15 L C 177.880 - 15 L CA 55.740 - 15 L CB 42.270 - 15 L N 122.610 - 16 E HN 8.190 - 16 E HA 4.340 - 16 E C 176.120 - 16 E CA 56.230 - 16 E CB 28.570 - 16 E N 120.480 - 17 K HN 8.160 - 17 K HA 4.300 - 17 K C 176.460 - 17 K CA 56.620 - 17 K CB 32.890 - 17 K N 121.950 - 18 L HN 8.170 - 18 L HA 4.430 - 18 L C 177.530 - 18 L CA 55.350 - 18 L CB 42.530 - 18 L N 123.200 - 19 T HN 8.160 - 19 T HA 4.730 - 19 T C 174.310 - 19 T CA 62.090 - 19 T CB 69.950 - 19 T N 116.090 - 20 V HN 8.150 - 20 V HA 4.230 - 20 V C 176.010 - 20 V CA 62.330 - 20 V CB 32.890 - 20 V N 123.110 - 21 T HN 8.300 - 21 T HA 4.360 - 21 T C 174.070 - 21 T CA 61.820 - 21 T CB 69.950 - 21 T N 119.640 - 22 I HN 8.290 - 22 I C 174.450 - 22 I CA 58.530 - 22 I CB 38.720 - 22 I N 125.960 - 23 P HA 4.380 - 23 P C 176.610 - 23 P CA 63.350 - 23 P CB 32.120 - 24 A HN 8.320 - 24 A HA 4.280 - 24 A C 177.940 - 24 A CA 52.540 - 24 A CB 19.170 - 24 A N 124.480 - 25 K HN 8.210 - 25 K HA 4.290 - 25 K C 176.360 - 25 K CA 56.230 - 25 K CB 33.120 - 25 K N 120.500 - 26 A HN 8.260 - 26 A HA 4.300 - 26 A C 178.290 - 26 A CA 52.690 - 26 A CB 19.180 - 26 A N 125.380 - 31 R HN 8.090 - 31 R HA 4.300 - 31 R C 176.180 - 31 R CA 56.360 - 31 R CB 30.600 - 31 R N 120.390 - 32 L HN 8.220 - 32 L HA 4.300 - 32 L C 177.120 - 32 L CA 55.230 - 32 L CB 42.280 - 32 L N 122.930 - 33 F HN 8.220 - 33 F HA 4.600 - 33 F C 176.270 - 33 F CA 58.020 - 33 F CB 39.740 - 33 F N 120.810 - 34 G HN 8.300 - 34 G HA2 3.940 - 34 G C 174.070 - 34 G CA 45.240 - 34 G N 110.330 - 35 S HN 8.160 - 35 S HA 4.490 - 35 S C 174.740 - 35 S CA 58.270 - 35 S CB 64.110 - 35 S N 115.700 - 36 I HN 8.250 - 36 I HA 4.290 - 36 I C 176.700 - 36 I CA 61.580 - 36 I CB 38.720 - 36 I N 122.540 - 37 T HN 8.180 - 37 T HA 4.340 - 37 T C 174.950 - 37 T CA 62.080 - 37 T CB 69.950 - 37 T N 117.440 - 38 S HN 8.310 - 38 S HA 4.420 - 38 S C 175.190 - 38 S CA 59.280 - 38 S CB 63.710 - 38 S N 117.950 - 39 K HN 8.270 - 39 K HA 4.280 - 39 K C 176.820 - 39 K CA 57.250 - 39 K CB 32.880 - 39 K N 123.330 - 40 Q HN 8.210 - 40 Q HA 4.260 - 40 Q C 177.060 - 40 Q CA 56.870 - 40 Q CB 29.700 - 40 Q N 120.880 - 41 I HN 8.120 - 41 I HA 4.050 - 41 I C 176.830 - 41 I CA 62.330 - 41 I CB 38.470 - 41 I N 122.240 - 42 A HN 8.260 - 42 A HA 4.260 - 42 A C 178.760 - 42 A CA 53.450 - 42 A CB 18.910 - 42 A N 126.440 - 43 E HA 4.290 - 43 E C 177.090 - 43 E CA 56.850 - 43 E CB 28.570 - 43 E N 119.090 - 44 S HN 8.230 - 44 S HA 4.400 - 44 S C 175.360 - 44 S CA 59.290 - 44 S CB 63.600 - 44 S N 116.610 - 45 L HN 8.170 - 45 L HA 4.280 - 45 L C 178.350 - 45 L CA 56.390 - 45 L CB 42.140 - 45 L N 123.550 - 46 Q HN 8.130 - 46 Q HA 4.230 - 46 Q C 176.650 - 46 Q CA 56.760 - 46 Q CB 28.830 - 46 Q N 119.810 - 47 A HN 8.100 - 47 A HA 4.060 - 47 A C 178.290 - 47 A CA 53.180 - 47 A CB 18.920 - 47 A N 123.900 - 48 Q HN 8.150 - 48 Q HA 4.220 - 48 Q CA 56.490 - 48 Q CB 29.070 - 48 Q N 118.420 - 49 H HN 8.380 - 49 H HA 4.700 - 49 H C 175.070 - 49 H CA 55.580 - 49 H CB 28.820 - 49 H N 118.490 - 50 G HN 8.380 - 50 G HA2 3.960 - 50 G C 174.130 - 50 G CA 45.580 - 50 G N 109.380 - 51 L HN 8.040 - 51 L HA 4.340 - 51 L C 177.590 - 51 L CA 55.480 - 51 L CB 42.530 - 51 L N 121.770 - 52 K HN 8.320 - 52 K HA 4.340 - 52 K C 176.650 - 52 K CA 56.750 - 52 K CB 32.630 - 52 K N 122.310 - 53 L HN 8.170 - 53 L HA 4.330 - 53 L C 177.180 - 53 L CA 55.470 - 53 L CB 42.530 - 53 L N 123.220 - 54 D HN 8.410 - 54 D HA 4.670 - 54 D C 175.360 - 54 D CA 53.190 - 54 D CB 38.210 - 54 D N 120.160 - 55 K HN 8.260 - 55 K HA 4.250 - 55 K C 176.830 - 55 K CA 57.000 - 55 K CB 32.880 - 55 K N 122.210 - 56 R HN 8.180 - 56 R HA 4.260 - 56 R C 176.600 - 56 R CA 56.750 - 56 R CB 30.590 - 56 R N 121.470 - 57 K HN 8.220 - 57 K HA 4.240 - 57 K C 177.060 - 57 K CA 57.010 - 57 K CB 32.890 - 57 K N 122.360 - 58 I HN 8.080 - 58 I HA 4.080 - 58 I C 176.420 - 58 I CA 61.580 - 58 I CB 38.620 - 58 I N 122.550 - 59 E HN 8.330 - 59 E HA 4.370 - 59 E C 176.590 - 59 E CA 55.990 - 59 E CB 28.560 - 59 E N 124.000 - 60 L HN 8.260 - 60 L HA 4.330 - 60 L C 177.620 - 60 L CA 55.480 - 60 L CB 42.280 - 60 L N 123.800 - 61 A HN 8.290 - 61 A HA 4.240 - 61 A C 178.350 - 61 A CA 52.820 - 61 A CB 19.180 - 61 A N 124.300 - 62 D HN 8.300 - 62 D HA 4.620 - 62 D C 175.420 - 62 D CA 53.450 - 62 D CB 37.950 - 62 D N 117.340 - 63 A HN 8.060 - 63 A HA 4.300 - 63 A C 178.090 - 63 A CA 53.190 - 63 A CB 18.920 - 63 A N 124.270 - 64 I HN 7.950 - 64 I HA 4.060 - 64 I C 176.830 - 64 I CA 61.820 - 64 I CB 38.460 - 64 I N 119.390 - 65 R HN 8.180 - 65 R HA 4.290 - 65 R C 176.240 - 65 R CA 56.500 - 65 R CB 30.600 - 65 R N 124.500 - 66 A HN 8.170 - 66 A HA 4.290 - 66 A C 177.820 - 66 A CA 52.680 - 66 A CB 19.040 - 66 A N 124.780 - 67 L HN 8.100 - 67 L HA 4.290 - 67 L C 178.060 - 67 L CA 55.480 - 67 L CB 42.530 - 67 L N 121.140 - 68 G HN 8.240 - 68 G HA2 3.920 - 68 G C 173.900 - 68 G CA 45.320 - 68 G N 108.690 - 69 Y HN 7.950 - 69 Y HA 4.630 - 69 Y C 175.950 - 69 Y CA 58.020 - 69 Y CB 38.730 - 69 Y N 119.820 - 70 T HN 8.030 - 70 T HA 4.320 - 70 T C 173.660 - 70 T CA 61.570 - 70 T CB 69.950 - 70 T N 115.910 - 71 N HN 8.360 - 71 N HA 4.700 - 71 N C 174.600 - 71 N CA 53.190 - 71 N CB 38.980 - 71 N N 121.550 - 72 V HN 8.040 - 72 V C 174.360 - 72 V CA 60.060 - 72 V CB 32.640 - 72 V N 122.190 - 73 P HA 4.440 - 73 P C 177.060 - 73 P CA 63.350 - 73 P CB 32.030 - 74 V HN 8.170 - 74 V HA 4.040 - 74 V C 176.180 - 74 V CA 62.580 - 74 V CB 32.880 - 74 V N 120.980 - 75 K HN 8.330 - 75 K HA 4.320 - 75 K C 176.120 - 75 K CA 55.990 - 75 K CB 32.890 - 75 K N 125.390 - 76 L HN 8.210 - 76 L HA 4.280 - 76 L C 176.830 - 76 L CA 55.220 - 76 L CB 42.540 - 76 L N 123.710 - 77 H HN 8.500 - 77 H C 172.200 - 77 H N 119.290 - 78 P HA 4.440 - 78 P C 176.820 - 78 P CA 63.350 - 78 P CB 32.110 - 79 E HN 8.530 - 79 E HA 4.430 - 79 E C 176.090 - 79 E CA 55.740 - 79 E CB 28.820 - 79 E N 121.210 - 80 V HN 8.290 - 80 V HA 4.200 - 80 V C 176.300 - 80 V CA 62.340 - 80 V CB 32.870 - 80 V N 122.320 - 81 T HN 8.240 - 81 T HA 4.320 - 81 T C 174.250 - 81 T CA 62.080 - 81 T CB 69.950 - 81 T N 118.820 - 82 A HN 8.360 - 82 A HA 4.390 - 82 A C 177.770 - 82 A CA 52.680 - 82 A CB 19.170 - 82 A N 127.040 - 83 T HN 8.120 - 83 T HA 4.280 - 83 T C 174.480 - 83 T CA 62.080 - 83 T CB 69.940 - 83 T N 114.080 - 84 L HN 8.180 - 84 L HA 4.370 - 84 L C 177.120 - 84 L CA 55.360 - 84 L CB 42.530 - 84 L N 125.110 - 85 K HN 8.310 - 85 K HA 4.350 - 85 K C 176.300 - 85 K CA 56.240 - 85 K CB 32.880 - 85 K N 122.980 - 86 V HN 8.000 - 86 V HA 4.080 - 86 V C 175.830 - 86 V CA 62.330 - 86 V CB 32.880 - 86 V N 120.990 - 87 H HN 8.650 - 87 H HA 4.760 - 87 H C 174.130 - 87 H CA 55.220 - 87 H CB 28.820 - 87 H N 122.860 - 88 V HN 8.280 - 88 V HA 4.180 - 88 V C 176.100 - 88 V CA 62.330 - 88 V CB 32.890 - 88 V N 122.980 - 89 T HN 8.330 - 89 T HA 4.340 - 89 T C 174.250 - 89 T CA 62.080 - 89 T CB 69.940 - 89 T N 119.120 - 90 E HN 8.410 - 90 E HA 4.420 - 90 E C 175.650 - 90 E CA 55.620 - 90 E CB 28.820 - 90 E N 123.410 - 91 Q HN 8.450 - 91 Q HA 4.360 - 91 Q C 175.770 - 91 Q CA 55.990 - 91 Q CB 29.580 - 91 Q N 122.530 - -S2 -1 0.0617421670182 A -2 0.0958160843026 A -3 0.133636621438 E -4 0.212173643225 E -5 0.277605811933 L -6 0.385638230223 A -7 0.469159093915 N -8 0.53100562042 A -9 0.53802444916 K -10 0.521258352984 K -11 0.508183301131 L -12 0.502503478806 K -13 0.486072647681 E -14 0.416748813355 Q -15 0.321260136879 L -16 0.23874553104 E -17 0.252955692093 K -18 0.316326752243 L -19 0.433356788713 T -20 0.466436883801 V -21 0.471220607313 T -22 0.433601747049 I -23 0.306113693437 P -24 0.205385745036 A -25 0.134846894319 K -26 0.131837490662 A -31 0.136933994869 R -32 0.128106912309 L -33 0.139724081035 F -34 0.142130362986 G -35 0.155820009125 S -36 0.145536412553 I -37 0.18476746355 T -38 0.257584893649 S -39 0.380795419899 K -40 0.495165566518 Q -41 0.551484702478 I -42 0.579880073037 A -43 0.566914800455 E -44 0.551364211241 S -45 0.560202165935 L -46 0.559470285827 Q -47 0.523892605088 A -48 0.379682062109 Q -49 0.249908992983 H -50 0.160584230881 G -51 0.131849232507 L -52 0.127080429152 K -53 0.127080429152 L -54 0.144531055393 D -55 0.173709349823 K -56 0.213441459676 R -57 0.244168264464 K -58 0.250978323141 I -59 0.272569451807 E -60 0.284481517313 L -61 0.320621185398 A -62 0.329373586419 D -63 0.307382678291 A -64 0.260462665801 I -65 0.212149023176 R -66 0.181213038681 A -67 0.164933233721 L -68 0.199234683275 G -69 0.256993401412 Y -70 0.35173167188 T -71 0.356122381488 N -72 0.345811377028 V -73 0.266458061486 P -74 0.201209721872 V -75 0.146778288424 K -76 0.127080429152 L -77 0.127080429152 H -78 0.141734948835 P -79 0.183605450439 E -80 0.23209601334 V -81 0.274614233207 T -82 0.257872889053 A -83 0.249196586736 T -84 0.196797147184 L -85 0.170890482601 K -86 0.161082303049 V -87 0.208340206253 H -88 0.289079186011 V -89 0.329499701297 T -90 0.318760582428 E -91 0.288617761675 Q - -pH -5.00 diff --git a/train_model/shifts/15885.tab b/train_model/shifts/15885.tab deleted file mode 100644 index 9dfb09d..0000000 --- a/train_model/shifts/15885.tab +++ /dev/null @@ -1,508 +0,0 @@ -REMARK 82 A CA 52.834 30.387 18.946 - -DATA SEQUENCE GAMESTVMVL RNMVDPKDID DDLEGEVTEE CGKFGAVNRV IIYQEKQGEE -DATA SEQUENCE EDAEIIVKIF VEFSIASETH KAIQALNGRW FAGRKVVAEV YDQERFDNSD -DATA SEQUENCE LSA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 A CA 53.042 - 2 A CB 19.355 - 3 M HN 8.511 - 3 M CA 55.620 - 3 M CB 32.742 - 3 M N 119.209 - 4 E HN 8.369 - 4 E CA 55.943 - 4 E CB 30.556 - 4 E N 122.128 - 5 S HN 8.232 - 5 S CA 56.717 - 5 S CB 64.741 - 5 S N 116.549 - 6 T HN 8.429 - 6 T CA 61.635 - 6 T CB 68.374 - 6 T N 113.876 - 7 V HN 8.938 - 7 V CA 61.635 - 7 V CB 32.643 - 7 V N 126.481 - 8 M HN 9.142 - 8 M CA 52.802 - 8 M CB 37.820 - 8 M N 127.693 - 9 V HN 9.373 - 9 V CA 57.953 - 9 V CB 35.231 - 9 V N 124.299 - 10 L HN 9.122 - 10 L CA 52.800 - 10 L CB 42.997 - 10 L N 126.481 - 11 R HN 9.590 - 11 R CA 54.368 - 11 R CB 32.196 - 11 R N 124.057 - 12 N HN 8.877 - 12 N CA 54.453 - 12 N CB 38.873 - 12 N N 117.027 - 13 M HN 8.648 - 13 M CA 58.529 - 13 M CB 34.600 - 13 M N 117.027 - 14 V HN 6.812 - 14 V CA 58.787 - 14 V CB 35.749 - 14 V N 106.846 - 15 D HN 8.911 - 15 D CA 51.798 - 15 D CB 42.479 - 15 D N 125.753 - 16 P CA 65.777 - 16 P CB 31.509 - 17 K HN 8.666 - 17 K CA 58.011 - 17 K CB 31.670 - 17 K N 116.057 - 18 D HN 8.075 - 18 D CA 54.387 - 18 D CB 41.962 - 18 D N 118.451 - 19 I HN 7.249 - 19 I CA 63.808 - 19 I CB 37.886 - 19 I N 120.174 - 20 D HN 7.513 - 20 D CA 53.005 - 20 D CB 42.479 - 20 D N 126.956 - 21 D HN 8.490 - 21 D CA 56.887 - 21 D CB 40.926 - 21 D N 118.239 - 22 D HN 8.379 - 22 D CA 55.146 - 22 D CB 41.037 - 22 D N 119.209 - 23 L HN 7.504 - 23 L CA 58.626 - 23 L CB 41.444 - 23 L N 123.572 - 24 E HN 8.977 - 24 E CA 61.117 - 24 E CB 29.019 - 24 E N 118.724 - 25 G HN 8.678 - 25 G CA 47.131 - 25 G N 110.725 - 26 E HN 8.170 - 26 E CA 59.522 - 26 E CB 29.484 - 26 E N 124.304 - 27 V HN 8.660 - 27 V CA 66.775 - 27 V CB 31.723 - 27 V N 120.178 - 28 T HN 8.340 - 28 T CA 68.371 - 28 T CB 67.830 - 28 T N 117.754 - 29 E HN 8.262 - 29 E CA 59.592 - 29 E CB 29.557 - 29 E N 122.535 - 30 E HN 8.000 - 30 E CA 59.046 - 30 E CB 29.536 - 30 E N 119.465 - 31 C HN 8.554 - 31 C CA 64.224 - 31 C CB 26.948 - 31 C N 113.633 - 32 G HN 8.211 - 32 G CA 45.606 - 32 G N 108.342 - 33 K HN 7.048 - 33 K CA 58.077 - 33 K CB 31.507 - 33 K N 117.754 - 34 F HN 7.740 - 34 F CA 57.380 - 34 F CB 40.201 - 34 F N 116.549 - 35 G HN 7.426 - 35 G CA 45.057 - 35 G N 104.665 - 36 A HN 8.256 - 36 A CA 51.784 - 36 A CB 18.656 - 36 A N 122.351 - 37 V HN 8.385 - 37 V CA 62.682 - 37 V CB 32.125 - 37 V N 125.026 - 38 N HN 9.396 - 38 N CA 54.380 - 38 N CB 39.283 - 38 N N 128.420 - 39 R HN 7.430 - 39 R CA 55.940 - 39 R CB 33.597 - 39 R N 115.338 - 40 V HN 8.394 - 40 V CA 61.117 - 40 V CB 35.196 - 40 V N 122.563 - 41 I HN 9.297 - 41 I CA 60.607 - 41 I CB 42.565 - 41 I N 125.753 - 42 I HN 9.122 - 42 I CA 61.118 - 42 I CB 36.809 - 42 I N 128.908 - 43 Y HN 9.312 - 43 Y CA 56.473 - 43 Y CB 42.494 - 43 Y N 131.813 - 44 Q HN 8.108 - 44 Q CA 54.379 - 44 Q CB 31.105 - 44 Q N 126.201 - 45 E HN 8.717 - 45 E CA 54.835 - 45 E CB 33.419 - 45 E N 123.087 - 46 K HN 8.901 - 46 K CA 56.853 - 46 K CB 33.161 - 46 K N 130.117 - 47 Q HN 9.095 - 47 Q CA 54.782 - 47 Q CB 29.019 - 47 Q N 124.299 - 48 G HN 7.709 - 48 G CA 44.552 - 48 G N 109.043 - 49 E HN 8.488 - 49 E CA 56.507 - 49 E CB 30.692 - 49 E N 117.271 - 50 E HN 8.762 - 50 E CA 57.389 - 50 E CB 29.411 - 50 E N 120.421 - 51 E HN 8.959 - 51 E CA 58.975 - 51 E CB 29.475 - 51 E N 122.360 - 52 D HN 8.283 - 52 D CA 53.324 - 52 D CB 39.977 - 52 D N 116.526 - 53 A HN 7.186 - 53 A CA 52.744 - 53 A CB 19.799 - 53 A N 122.117 - 54 E HN 8.545 - 54 E CA 56.256 - 54 E CB 31.070 - 54 E N 121.633 - 55 I HN 8.309 - 55 I CA 60.335 - 55 I CB 39.891 - 55 I N 123.315 - 56 I HN 8.539 - 56 I CA 59.087 - 56 I CB 40.409 - 56 I N 124.057 - 57 V HN 8.704 - 57 V CA 61.074 - 57 V CB 33.161 - 57 V N 123.329 - 58 K HN 9.644 - 58 K CA 54.930 - 58 K CB 37.258 - 58 K N 130.117 - 59 I HN 8.009 - 59 I CA 60.044 - 59 I CB 39.850 - 59 I N 121.634 - 60 F HN 9.553 - 60 F CA 56.874 - 60 F CB 41.962 - 60 F N 126.481 - 61 V HN 9.226 - 61 V CA 61.068 - 61 V CB 34.714 - 61 V N 122.117 - 62 E HN 8.679 - 62 E CA 54.387 - 62 E CB 32.384 - 62 E N 128.177 - 63 F HN 8.722 - 63 F CA 58.007 - 63 F CB 40.471 - 63 F N 127.450 - 64 S HN 8.682 - 64 S CA 61.623 - 64 S CB 64.226 - 64 S N 116.300 - 65 I HN 8.018 - 65 I CA 60.540 - 65 I CB 42.421 - 65 I N 116.542 - 66 A HN 8.871 - 66 A CA 55.285 - 66 A CB 18.664 - 66 A N 126.965 - 67 S HN 8.083 - 67 S CA 60.157 - 67 S CB 61.634 - 67 S N 110.967 - 68 E HN 7.371 - 68 E CA 59.067 - 68 E CB 29.042 - 68 E N 124.010 - 69 T HN 7.095 - 69 T CA 66.294 - 69 T CB 67.848 - 69 T N 115.330 - 70 H HN 7.872 - 70 H CA 59.564 - 70 H CB 30.522 - 70 H N 117.062 - 71 K HN 7.461 - 71 K CA 59.572 - 71 K CB 32.685 - 71 K N 120.433 - 72 A HN 7.870 - 72 A CA 54.419 - 72 A CB 20.188 - 72 A N 122.813 - 73 I HN 8.146 - 73 I CA 65.744 - 73 I CB 38.233 - 73 I N 118.393 - 74 Q HN 7.578 - 74 Q CA 58.011 - 74 Q CB 28.051 - 74 Q N 116.079 - 75 A HN 7.246 - 75 A CA 53.869 - 75 A CB 21.275 - 75 A N 119.447 - 76 L HN 8.138 - 76 L CA 55.940 - 76 L CB 43.558 - 76 L N 116.542 - 77 N HN 8.374 - 77 N CA 56.488 - 77 N CB 38.380 - 77 N N 115.533 - 78 G HN 8.797 - 78 G CA 45.589 - 78 G N 116.785 - 79 R HN 7.681 - 79 R CA 55.901 - 79 R CB 31.067 - 79 R N 120.975 - 80 W HN 8.480 - 80 W CA 56.493 - 80 W CB 29.536 - 80 W N 122.360 - 81 F HN 9.627 - 81 F CA 59.041 - 81 F CB 41.444 - 81 F N 126.481 - 83 G HN 8.462 - 83 G CA 45.541 - 83 G N 103.453 - 84 R HN 8.122 - 84 R CA 54.814 - 84 R CB 33.048 - 84 R N 120.836 - 85 K HN 8.149 - 85 K CA 55.498 - 85 K CB 32.090 - 85 K N 124.052 - 86 V HN 8.675 - 86 V CA 62.886 - 86 V CB 30.904 - 86 V N 129.389 - 87 V HN 8.051 - 87 V CA 61.091 - 87 V CB 33.889 - 87 V N 127.325 - 88 A HN 8.676 - 88 A CA 49.582 - 88 A CB 22.751 - 88 A N 130.825 - 89 E HN 8.658 - 89 E CA 53.701 - 89 E CB 34.100 - 89 E N 118.239 - 90 V HN 8.439 - 90 V CA 63.132 - 90 V CB 32.526 - 90 V N 121.132 - 91 Y HN 8.789 - 91 Y CA 56.855 - 91 Y CB 42.235 - 91 Y N 129.874 - 92 D HN 7.500 - 92 D CA 55.940 - 92 D CB 42.479 - 92 D N 127.208 - 93 Q HN 8.627 - 93 Q CA 59.046 - 93 Q CB 29.970 - 93 Q N 129.147 - 94 E HN 8.000 - 94 E CA 59.046 - 94 E CB 29.375 - 94 E N 119.465 - 95 R HN 8.147 - 95 R CA 60.082 - 95 R CB 34.820 - 95 R N 118.708 - 96 F HN 8.356 - 96 F CA 62.600 - 96 F N 120.382 - 97 D HN 9.362 - 97 D CA 56.937 - 97 D CB 39.891 - 97 D N 122.845 - 98 N HN 7.567 - 98 N CA 52.863 - 98 N CB 38.850 - 98 N N 117.809 - 99 S HN 8.043 - 99 S CA 59.075 - 99 S CB 61.158 - 99 S N 112.673 - 100 D HN 8.355 - 100 D CA 52.331 - 100 D CB 39.955 - 100 D N 117.269 - 101 L HN 8.321 - 101 L CA 53.267 - 101 L CB 37.229 - 101 L N 127.928 - 102 S HN 7.907 - 102 S CA 60.600 - 102 S CB 65.170 - 102 S N 113.620 - 103 A HN 8.002 - 103 A CA 52.834 - 103 A CB 19.182 - 103 A N 131.571 - -S2 -2 0.127080429152 A -3 0.225400550937 M -4 0.372270183059 E -5 0.64298998508 S -6 0.745815316783 T -7 0.848380141139 V -8 0.907495743097 M -9 0.928876771819 V -10 0.902766069464 L -11 0.880549561976 R -12 0.877653860679 N -13 0.900562914249 M -14 0.918203044642 V -15 0.897771355785 D -16 0.875377362658 P -17 0.858212290695 K -18 0.86196649034 D -19 0.873277945718 I -20 0.883203295531 D -21 0.895706858979 D -22 0.903268157966 D -23 0.908004118902 L -24 0.909303589855 E -25 0.90163003201 G -26 0.910570783202 E -27 0.918130592031 V -28 0.929915084619 T -29 0.925081057691 E -30 0.913504432022 E -31 0.903729800944 C -32 0.860969695913 G -33 0.833489407339 K -34 0.776344068346 F -35 0.725068528316 G -36 0.695481673967 A -37 0.714591788205 V -38 0.781145647928 N -39 0.838954696114 R -40 0.866487212945 V -41 0.876476895797 I -42 0.875531565666 I -43 0.883421141423 Y -44 0.861235962566 Q -45 0.83603732281 E -46 0.782694206502 K -47 0.752041098241 Q -48 0.719657987126 G -49 0.737752545183 E -50 0.762672764844 E -51 0.799120563253 E -52 0.756437535157 D -53 0.723623406014 A -54 0.718266164037 E -55 0.768460131991 I -56 0.82969691338 I -57 0.857157933943 V -58 0.872629681379 K -59 0.858581593982 I -60 0.863538743275 F -61 0.852353503535 V -62 0.845591593902 E -63 0.825240267424 F -64 0.833985199152 S -65 0.848622468563 I -66 0.873833101351 A -67 0.890462886904 S -68 0.912745227764 E -69 0.929104658515 T -70 0.92501591392 H -71 0.911050761772 K -72 0.896957464714 A -73 0.895822473888 I -74 0.883859215694 Q -75 0.87149530256 A -76 0.835451931091 L -77 0.807376144137 N -78 0.709341855735 G -79 0.690736209591 R -80 0.696850955475 W -81 0.777993856445 F -83 0.783367270879 G -84 0.774829272644 R -85 0.776040823136 K -86 0.812051418533 V -87 0.850344745295 V -88 0.884260144766 A -89 0.882309284359 E -90 0.8792806286 V -91 0.890156934898 Y -92 0.908489145596 D -93 0.917269743533 Q -94 0.920985440932 E -95 0.927500517083 R -96 0.923631704067 F -97 0.895463293637 D -98 0.824706566482 N -99 0.736113741728 S -100 0.670958525615 D -101 0.642855729803 L -102 0.662903688901 S -103 0.677222162285 A - -pH -6.80 diff --git a/train_model/shifts/15911.tab b/train_model/shifts/15911.tab deleted file mode 100644 index 7ea7c2b..0000000 --- a/train_model/shifts/15911.tab +++ /dev/null @@ -1,831 +0,0 @@ - -DATA SEQUENCE MNYSSTNQLT FERAQEVLLD RSWQAGKTYN FGLYPAGDEW QLALSDGETG -DATA SEQUENCE KNYLSDAFKF GGEQKLQLKE TTAQPEGERA NLRVITQNRQ ALSDITAILP -DATA SEQUENCE DGNKVMMSSL RQFSGTQPLY TLDGDGTLTN NQSGVKYRPN NQIGFYQSIT -DATA SEQUENCE ADGNWGDEKL SPGYTVTTGW KNFTRVFTDE GIQK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 Y CA 57.829 - 3 Y CB 38.292 - 4 S HN 7.781 - 4 S CA 59.991 - 4 S CB 64.699 - 4 S N 122.936 - 8 Q CA 55.852 - 8 Q CB 30.145 - 9 L HN 8.195 - 9 L CA 54.574 - 9 L CB 42.988 - 9 L N 123.037 - 10 T HN 7.470 - 10 T CA 61.078 - 10 T CB 70.859 - 10 T N 109.802 - 11 F HN 9.061 - 11 F CA 61.367 - 11 F CB 38.647 - 11 F N 122.893 - 12 E HN 8.865 - 12 E CA 60.400 - 12 E CB 28.093 - 12 E N 116.370 - 13 R HN 7.431 - 13 R CA 57.568 - 13 R CB 29.223 - 13 R N 119.789 - 14 A HN 8.412 - 14 A CA 55.679 - 14 A CB 16.945 - 14 A N 123.883 - 15 Q HN 8.042 - 15 Q CA 59.796 - 15 Q CB 29.257 - 15 Q N 115.598 - 16 E HN 7.409 - 16 E CA 59.622 - 16 E CB 29.422 - 16 E N 118.441 - 17 V HN 7.763 - 17 V CA 66.357 - 17 V CB 30.956 - 17 V N 120.120 - 20 D CA 57.811 - 20 D CB 41.149 - 21 R HN 8.225 - 21 R CA 57.380 - 21 R CB 29.934 - 21 R N 121.887 - 22 S HN 8.708 - 22 S CA 58.025 - 22 S CB 67.177 - 22 S N 119.019 - 23 W HN 9.136 - 23 W CA 55.347 - 23 W CB 30.314 - 23 W N 120.233 - 24 Q HN 8.451 - 24 Q CA 56.123 - 24 Q CB 27.927 - 24 Q N 121.329 - 25 A HN 7.394 - 25 A CA 51.746 - 25 A CB 19.634 - 25 A N 127.058 - 26 G HN 7.959 - 26 G CA 44.630 - 26 G N 107.303 - 27 K HN 8.104 - 27 K CA 56.822 - 27 K CB 32.650 - 27 K N 123.349 - 28 T HN 7.771 - 28 T CA 60.433 - 28 T CB 71.699 - 28 T N 113.334 - 29 Y HN 9.154 - 29 Y CA 56.619 - 29 Y CB 41.693 - 29 Y N 120.605 - 30 N HN 8.561 - 30 N CA 53.910 - 30 N CB 38.903 - 30 N N 123.850 - 31 F CA 54.935 - 31 F CB 44.543 - 32 G HN 9.074 - 32 G CA 43.912 - 32 G N 109.968 - 33 L HN 8.622 - 33 L CA 53.201 - 33 L CB 45.120 - 33 L N 124.614 - 34 Y HN 9.398 - 34 Y CA 55.339 - 34 Y CB 40.173 - 34 Y N 123.664 - 35 P CA 63.152 - 35 P CB 31.620 - 36 A HN 7.883 - 36 A CA 50.233 - 36 A CB 17.681 - 36 A N 129.042 - 37 G HN 8.533 - 37 G CA 46.872 - 37 G N 115.787 - 38 D HN 8.756 - 38 D CA 54.423 - 38 D CB 40.329 - 38 D N 128.872 - 39 E HN 7.347 - 39 E CA 54.676 - 39 E CB 31.535 - 39 E N 120.896 - 40 W HN 8.318 - 40 W CA 55.597 - 40 W CB 33.425 - 40 W N 120.769 - 41 Q HN 9.210 - 41 Q CA 55.769 - 41 Q CB 33.578 - 41 Q N 115.314 - 42 L HN 8.928 - 42 L CA 54.003 - 42 L CB 44.827 - 42 L N 125.631 - 43 A HN 9.135 - 43 A CA 50.074 - 43 A CB 22.098 - 43 A N 128.632 - 44 L HN 8.817 - 44 L CA 53.656 - 44 L CB 46.219 - 44 L N 122.421 - 45 S HN 8.864 - 45 S CA 56.893 - 45 S CB 65.275 - 45 S N 116.147 - 46 D HN 8.811 - 46 D CA 52.592 - 46 D CB 42.711 - 46 D N 125.593 - 47 G HN 8.968 - 47 G CA 46.453 - 47 G N 115.822 - 48 E HN 8.329 - 48 E CA 58.354 - 48 E CB 29.942 - 48 E N 119.870 - 49 T HN 7.243 - 49 T CA 61.464 - 49 T CB 71.206 - 49 T N 105.804 - 50 G HN 8.192 - 50 G CA 45.656 - 50 G N 111.934 - 51 K HN 7.421 - 51 K CA 56.870 - 51 K CB 33.992 - 51 K N 119.843 - 52 N HN 8.061 - 52 N CA 52.233 - 52 N CB 42.336 - 52 N N 118.976 - 53 Y HN 8.902 - 53 Y CA 55.932 - 53 Y CB 42.800 - 53 Y N 117.290 - 54 L HN 9.288 - 54 L CA 53.864 - 54 L CB 47.705 - 54 L N 125.471 - 55 S HN 9.003 - 55 S CA 58.233 - 55 S CB 66.102 - 55 S N 124.057 - 56 D HN 8.892 - 56 D CA 54.384 - 56 D CB 41.382 - 56 D N 119.254 - 57 A HN 8.563 - 57 A CA 52.519 - 57 A CB 18.090 - 57 A N 124.924 - 58 F HN 9.421 - 58 F CA 56.105 - 58 F CB 41.827 - 58 F N 121.433 - 59 K HN 8.587 - 59 K CA 54.040 - 59 K CB 35.039 - 59 K N 117.856 - 60 F HN 8.541 - 60 F CA 58.645 - 60 F CB 38.494 - 60 F N 122.107 - 61 G HN 8.551 - 61 G CA 46.584 - 61 G N 112.402 - 62 G HN 8.815 - 62 G CA 44.103 - 62 G N 117.112 - 63 E HN 8.367 - 63 E CA 57.012 - 63 E CB 29.251 - 63 E N 121.027 - 64 Q HN 7.678 - 64 Q CA 55.071 - 64 Q CB 32.234 - 64 Q N 120.956 - 65 K HN 8.526 - 65 K CA 54.647 - 65 K CB 32.938 - 65 K N 122.991 - 66 L HN 8.503 - 66 L CA 52.778 - 66 L CB 43.969 - 66 L N 124.517 - 67 Q HN 8.711 - 67 Q CA 55.604 - 67 Q CB 28.353 - 67 Q N 124.159 - 68 L HN 8.838 - 68 L CA 54.015 - 68 L CB 42.921 - 68 L N 126.757 - 69 K HN 8.210 - 69 K CA 54.475 - 69 K CB 34.440 - 69 K N 119.940 - 70 E HN 9.021 - 70 E CA 56.945 - 70 E CB 29.715 - 70 E N 124.897 - 71 T HN 8.267 - 71 T CA 59.711 - 71 T CB 70.210 - 71 T N 120.131 - 72 T CA 62.678 - 72 T CB 69.004 - 73 A HN 7.883 - 73 A CA 51.323 - 73 A CB 20.374 - 73 A N 125.360 - 74 Q HN 8.262 - 74 Q CA 53.687 - 74 Q CB 27.835 - 74 Q N 121.117 - 75 P CA 62.677 - 75 P CB 30.908 - 76 E HN 8.220 - 76 E CA 56.358 - 76 E CB 30.414 - 76 E N 121.122 - 77 G HN 8.066 - 77 G CA 44.157 - 77 G N 108.633 - 78 E HN 8.257 - 78 E CA 55.687 - 78 E CB 30.411 - 78 E N 120.471 - 79 R HN 8.179 - 79 R CA 55.536 - 79 R CB 30.022 - 79 R N 124.787 - 80 A HN 8.905 - 80 A CA 52.300 - 80 A CB 18.988 - 80 A N 125.544 - 81 N HN 8.255 - 81 N CA 53.330 - 81 N CB 39.028 - 81 N N 120.067 - 82 L HN 7.540 - 82 L CA 59.148 - 82 L CB 38.920 - 82 L N 125.796 - 84 V CA 66.268 - 84 V CB 31.273 - 85 I HN 7.576 - 85 I CA 64.639 - 85 I CB 36.449 - 85 I N 120.935 - 86 T HN 8.239 - 86 T CA 67.115 - 86 T CB 68.526 - 86 T N 112.964 - 87 Q HN 8.141 - 87 Q CA 58.461 - 87 Q CB 28.237 - 87 Q N 121.726 - 88 N HN 7.037 - 88 N CA 52.590 - 88 N CB 39.091 - 88 N N 115.293 - 89 R HN 6.921 - 89 R CA 60.727 - 89 R CB 29.584 - 89 R N 121.325 - 90 Q CA 58.979 - 90 Q CB 27.060 - 91 A HN 7.845 - 91 A CA 54.578 - 91 A CB 18.175 - 91 A N 122.194 - 92 L HN 8.001 - 92 L CA 57.359 - 92 L CB 41.982 - 92 L N 118.716 - 93 S HN 8.150 - 93 S CA 61.185 - 93 S CB 62.769 - 93 S N 117.204 - 94 D HN 7.035 - 94 D CA 54.534 - 94 D CB 41.320 - 94 D N 120.270 - 95 I HN 7.118 - 95 I CA 61.097 - 95 I CB 38.686 - 95 I N 121.966 - 96 T HN 8.630 - 96 T CA 62.819 - 96 T CB 69.557 - 96 T N 124.643 - 97 A HN 8.736 - 97 A CA 49.526 - 97 A CB 19.195 - 97 A N 130.349 - 98 I HN 8.551 - 98 I CA 59.471 - 98 I CB 38.159 - 98 I N 122.451 - 99 L HN 8.585 - 99 L CA 53.995 - 99 L CB 38.989 - 99 L N 127.645 - 100 P CA 65.567 - 100 P CB 31.169 - 101 D HN 7.304 - 101 D CA 53.410 - 101 D CB 39.757 - 101 D N 113.755 - 102 G HN 8.262 - 102 G CA 44.706 - 102 G N 109.448 - 103 N HN 8.027 - 103 N CA 54.605 - 103 N CB 38.820 - 103 N N 120.747 - 104 K HN 8.317 - 104 K CA 55.474 - 104 K CB 33.681 - 104 K N 121.246 - 105 V HN 9.195 - 105 V CA 59.225 - 105 V CB 35.063 - 105 V N 118.384 - 106 M HN 8.347 - 106 M CA 54.746 - 106 M CB 37.781 - 106 M N 118.647 - 107 M HN 9.118 - 107 M CA 58.168 - 107 M CB 32.561 - 107 M N 125.405 - 108 S HN 9.052 - 108 S CA 57.944 - 108 S CB 64.759 - 108 S N 122.131 - 109 S HN 8.552 - 109 S CA 57.142 - 109 S CB 65.118 - 109 S N 120.009 - 110 L HN 8.141 - 110 L CA 57.052 - 110 L CB 40.863 - 110 L N 113.947 - 111 R HN 7.792 - 111 R CA 55.251 - 111 R CB 33.287 - 111 R N 110.839 - 112 Q HN 7.757 - 112 Q CA 55.756 - 112 Q CB 33.275 - 112 Q N 118.390 - 113 F HN 9.432 - 113 F CA 56.109 - 113 F CB 42.636 - 113 F N 122.408 - 114 S HN 9.445 - 114 S CA 57.229 - 114 S CB 66.439 - 114 S N 113.313 - 115 G HN 8.897 - 115 G CA 45.806 - 115 G N 111.032 - 116 T HN 8.080 - 116 T CA 60.112 - 116 T CB 72.344 - 116 T N 111.627 - 117 Q HN 8.485 - 117 Q CA 52.851 - 117 Q CB 30.433 - 117 Q N 120.698 - 118 P CA 63.254 - 118 P CB 31.729 - 119 L HN 8.306 - 119 L CA 56.728 - 119 L CB 42.581 - 119 L N 127.832 - 120 Y HN 8.929 - 120 Y CA 55.766 - 120 Y CB 42.369 - 120 Y N 114.993 - 121 T HN 8.566 - 121 T CA 62.097 - 121 T CB 71.335 - 121 T N 115.854 - 122 L HN 8.935 - 122 L CA 53.983 - 122 L CB 43.751 - 122 L N 130.976 - 123 D HN 8.721 - 123 D CA 52.988 - 123 D CB 42.938 - 123 D N 128.389 - 124 G HN 8.765 - 124 G CA 46.853 - 124 G N 109.355 - 125 D HN 8.176 - 125 D CA 53.460 - 125 D CB 40.224 - 125 D N 118.715 - 126 G HN 8.098 - 126 G CA 45.071 - 126 G N 109.243 - 127 T HN 8.281 - 127 T CA 64.594 - 127 T CB 68.787 - 127 T N 120.487 - 128 L HN 9.235 - 128 L CA 53.114 - 128 L CB 44.609 - 128 L N 129.480 - 129 T HN 8.969 - 129 T CA 62.310 - 129 T CB 70.529 - 129 T N 120.528 - 130 N HN 9.274 - 130 N CA 53.245 - 130 N CB 39.236 - 130 N N 125.896 - 131 N HN 9.510 - 131 N CA 55.208 - 131 N CB 39.019 - 131 N N 127.757 - 132 Q HN 8.362 - 132 Q CA 57.445 - 132 Q CB 27.477 - 132 Q N 120.516 - 133 S HN 8.058 - 133 S CA 57.813 - 133 S CB 65.544 - 133 S N 113.699 - 134 G HN 8.308 - 134 G CA 45.582 - 134 G N 114.008 - 135 V HN 7.506 - 135 V CA 64.236 - 135 V CB 31.916 - 135 V N 123.371 - 136 K HN 8.208 - 136 K CA 55.234 - 136 K CB 35.011 - 136 K N 126.044 - 137 Y HN 9.215 - 137 Y CA 56.006 - 137 Y CB 42.048 - 137 Y N 116.267 - 138 R HN 9.403 - 138 R CA 53.693 - 138 R CB 32.593 - 138 R N 121.407 - 139 P CA 66.420 - 139 P CB 30.941 - 140 N HN 7.746 - 140 N CB 40.309 - 140 N N 121.111 - 141 N HN 8.232 - 141 N CA 56.765 - 141 N CB 40.666 - 141 N N 118.157 - 142 Q HN 7.448 - 142 Q CA 57.170 - 142 Q CB 29.483 - 142 Q N 119.788 - 143 I HN 6.392 - 143 I N 106.264 - 144 G CA 45.655 - 145 F HN 6.832 - 145 F CA 57.671 - 145 F CB 43.543 - 145 F N 112.827 - 146 Y HN 9.717 - 146 Y CA 61.186 - 146 Y CB 39.336 - 146 Y N 121.644 - 147 Q HN 9.213 - 147 Q CA 54.146 - 147 Q CB 31.265 - 147 Q N 126.662 - 148 S HN 9.173 - 148 S CA 58.321 - 148 S CB 63.991 - 148 S N 122.521 - 149 I HN 7.876 - 149 I CA 58.268 - 149 I CB 40.857 - 149 I N 114.516 - 150 T HN 8.766 - 150 T CA 60.412 - 150 T CB 70.895 - 150 T N 115.124 - 151 A CA 54.959 - 151 A CB 17.837 - 152 D HN 7.726 - 152 D CA 53.168 - 152 D CB 40.157 - 152 D N 113.780 - 153 G HN 7.878 - 153 G CA 45.271 - 153 G N 108.057 - 154 N HN 7.293 - 154 N CA 52.299 - 154 N CB 39.808 - 154 N N 119.074 - 155 W HN 8.078 - 155 W CA 57.613 - 155 W CB 30.399 - 155 W N 119.050 - 156 G HN 9.531 - 156 G CA 43.436 - 156 G N 114.153 - 157 D HN 7.876 - 157 D CA 55.085 - 157 D CB 41.919 - 157 D N 116.196 - 158 E HN 7.741 - 158 E CA 56.306 - 158 E CB 31.509 - 158 E N 121.394 - 159 K HN 8.508 - 159 K CA 55.025 - 159 K CB 33.429 - 159 K N 125.660 - 160 L HN 8.381 - 160 L CA 53.764 - 160 L CB 41.833 - 160 L N 122.365 - 161 S HN 8.349 - 161 S CA 55.201 - 161 S CB 64.048 - 161 S N 118.677 - 162 P CA 62.508 - 162 P CB 34.642 - 163 G HN 8.040 - 163 G CA 44.722 - 163 G N 106.203 - 164 Y HN 7.979 - 164 Y CA 54.594 - 164 Y CB 40.681 - 164 Y N 114.804 - 165 T HN 8.363 - 165 T CA 61.844 - 165 T CB 69.992 - 165 T N 113.934 - 166 V HN 8.210 - 166 V CA 61.525 - 166 V CB 32.494 - 166 V N 123.888 - 168 T CA 61.540 - 168 T CB 69.870 - 169 G HN 7.938 - 169 G CA 46.059 - 169 G N 117.937 - 170 W HN 7.796 - 170 W CA 57.280 - 170 W CB 29.241 - 170 W N 121.607 - 171 K HN 7.806 - 171 K CA 55.855 - 171 K CB 32.648 - 171 K N 123.603 - 172 N CA 53.226 - 172 N CB 38.722 - 173 F HN 7.447 - 173 F CA 58.033 - 173 F CB 39.024 - 173 F N 125.162 - 174 T HN 7.581 - 174 T CA 63.164 - 174 T CB 70.837 - 174 T N 120.963 - 175 R CA 56.024 - 175 R CB 30.492 - 176 V HN 8.155 - 176 V CA 62.001 - 176 V CB 32.396 - 176 V N 123.502 - 177 F HN 8.360 - 177 F CA 57.727 - 177 F CB 39.368 - 177 F N 125.033 - 178 T HN 8.011 - 178 T CA 61.571 - 178 T CB 69.492 - 178 T N 116.300 - 179 D HN 8.206 - 179 D CA 54.521 - 179 D CB 40.959 - 179 D N 123.004 - 180 E HN 8.291 - 180 E CA 57.000 - 180 E CB 29.724 - 180 E N 122.019 - 181 G HN 8.353 - 181 G CA 45.339 - 181 G N 110.039 - 182 I HN 7.696 - 182 I CA 60.985 - 182 I CB 38.145 - 182 I N 120.432 - 183 Q HN 8.339 - 183 Q CA 55.744 - 183 Q CB 28.904 - 183 Q N 125.899 - 184 K HN 7.960 - 184 K CA 57.644 - 184 K CB 33.088 - 184 K N 129.825 - -S2 -3 0.795914930715 Y -4 0.800648286526 S -8 0.601147932376 Q -9 0.649244886702 L -10 0.774222590146 T -11 0.874466496338 F -12 0.906791357745 E -13 0.902811103101 R -14 0.904487286539 A -15 0.907676407524 Q -16 0.919586874477 E -17 0.92414847053 V -20 0.903007544957 D -21 0.858688547403 R -22 0.823983433998 S -23 0.794062801018 W -24 0.730762059757 Q -25 0.66943900098 A -26 0.643196589278 G -27 0.692655943654 K -28 0.763504063434 T -29 0.835554798545 Y -30 0.861321551722 N -31 0.893701990117 F -32 0.890482975494 G -33 0.875421585293 L -34 0.848411934254 Y -35 0.837215389546 P -36 0.850778375777 A -37 0.864909576232 G -38 0.878239818163 D -39 0.877736549591 E -40 0.882333925669 W -41 0.887753677235 Q -42 0.895196192536 L -43 0.89754066211 A -44 0.886840221106 L -45 0.868565714714 S -46 0.851010833427 D -47 0.84094355403 G -48 0.815771599927 E -49 0.778583112743 T -50 0.743749629965 G -51 0.767533271134 K -52 0.822632810113 N -53 0.889578266784 Y -54 0.899004234765 L -55 0.864057625511 S -56 0.841773347753 D -57 0.832798692613 A -58 0.852386169322 F -59 0.844477784911 K -60 0.821282566671 F -61 0.794495745356 G -62 0.797321773846 G -63 0.797230907694 E -64 0.819094085969 Q -65 0.813387214401 K -66 0.821378416931 L -67 0.805344432738 Q -68 0.805723817304 L -69 0.811523464829 K -70 0.807990998678 E -71 0.808761400846 T -72 0.780357795385 T -73 0.764048410557 A -74 0.697163154194 Q -75 0.666741397755 P -76 0.600591313972 E -77 0.607889056148 G -78 0.58324810416 E -79 0.587117007468 R -80 0.630760381611 A -81 0.726544278129 N -82 0.879012931207 L -84 0.929111971541 V -85 0.92569207992 I -86 0.915858614946 T -87 0.90326464633 Q -88 0.901052521715 N -89 0.90872774697 R -90 0.905895416267 Q -91 0.886511679546 A -92 0.871131247054 L -93 0.862209769776 S -94 0.854705719506 D -95 0.844963594127 I -96 0.846550955039 T -97 0.856296518513 A -98 0.857865160498 I -99 0.851381526736 L -100 0.836400445762 P -101 0.813600509057 D -102 0.775031696367 G -103 0.788293082205 N -104 0.823225667803 K -105 0.890142717207 V -106 0.888198041674 M -107 0.86353403801 M -108 0.833248253743 S -109 0.833397380113 S -110 0.848845558054 L -111 0.870152400988 R -112 0.876769994593 Q -113 0.877480278536 F -114 0.864549261463 S -115 0.83519969184 G -116 0.793832727812 T -117 0.75164185793 Q -118 0.763023595661 P -119 0.792180924439 L -120 0.84851229673 Y -121 0.843930620217 T -122 0.851796850662 L -123 0.833447078194 D -124 0.815760467717 G -125 0.800840984554 D -126 0.819374239402 G -127 0.856739255529 T -128 0.858877928586 L -129 0.827495673013 T -130 0.799364239638 N -131 0.799011446591 N -132 0.780065780932 Q -133 0.770795862549 S -134 0.75461626035 G -135 0.796622688603 V -136 0.831044292223 K -137 0.876872694411 Y -138 0.885940637939 R -139 0.900317975174 P -140 0.892808012375 N -141 0.88671268254 N -142 0.87263695442 Q -143 0.879535862508 I -144 0.886440463418 G -145 0.897488227068 F -146 0.891924644119 Y -147 0.89098790234 Q -148 0.88070041855 S -149 0.883428108392 I -150 0.860614749163 T -151 0.835825246913 A -152 0.784331222965 D -153 0.727997189634 G -154 0.732053695574 N -155 0.769494231094 W -156 0.845963863656 G -157 0.849026656212 D -158 0.80544609453 E -159 0.769600743413 K -160 0.756655478129 L -161 0.767979148886 S -162 0.801936555581 P -163 0.810128585854 G -164 0.82252723179 Y -165 0.738116011629 T -166 0.714019049286 V -168 0.695995949773 T -169 0.673094187719 G -170 0.626178888736 W -171 0.637486166994 K -172 0.667963547253 N -173 0.73062510711 F -174 0.74224125906 T -175 0.634172771902 R -176 0.537269787693 V -177 0.529059829784 F -178 0.598458234433 T -179 0.689237566626 D -180 0.626628107415 E -181 0.552614525241 G -182 0.455116510517 I -183 0.407221795867 Q -184 0.372676447612 K - -pH -7.40 diff --git a/train_model/shifts/15913.tab b/train_model/shifts/15913.tab deleted file mode 100644 index aae50fa..0000000 --- a/train_model/shifts/15913.tab +++ /dev/null @@ -1,896 +0,0 @@ -REMARK 146 A HN 8.260 32.443 19.696 -REMARK 146 A HA 4.400 32.443 19.696 -REMARK 146 A C 176.827 32.443 19.696 -REMARK 146 A CA 52.430 32.443 19.696 -REMARK 146 A CB 19.470 32.443 19.696 -REMARK 146 A N 127.730 32.443 19.696 -REMARK 147 G HN 7.910 34.687 19.696 -REMARK 147 G HA2 3.650 34.687 19.696 -REMARK 147 G CA 45.800 34.687 19.696 -REMARK 147 G N 114.600 34.687 19.696 - -DATA SEQUENCE MGSSHHHHHH SSGLVPRGSH MSANAADSGT LNYEVYKYNT NDTSIANDYF -DATA SEQUENCE NKPAKYIKKN GKLYVQITVN HSHWITGMSI EGHKENIISK NTAKDERTSE -DATA SEQUENCE FEVSKLNGKI DGKIDVYIDE KVNGKPFKYD HHYNITYKFN GPTDVAG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 22 S HN 8.310 - 22 S HA 4.420 - 22 S C 174.267 - 22 S CA 58.230 - 22 S CB 63.610 - 22 S N 117.360 - 23 A HN 8.410 - 23 A HA 4.413 - 23 A C 177.347 - 23 A CA 52.740 - 23 A CB 19.180 - 23 A N 126.200 - 24 N HN 8.340 - 24 N HA 4.720 - 24 N C 174.937 - 24 N CA 52.960 - 24 N CB 38.710 - 24 N N 117.930 - 25 A HN 8.230 - 25 A HA 4.280 - 25 A C 177.177 - 25 A CA 52.450 - 25 A CB 19.310 - 25 A N 125.030 - 26 A HN 8.260 - 26 A HA 4.420 - 26 A C 177.517 - 26 A CA 52.240 - 26 A CB 19.240 - 26 A N 122.870 - 27 D HN 8.360 - 27 D HA 4.650 - 27 D C 174.397 - 27 D CA 54.730 - 27 D CB 41.410 - 27 D N 119.190 - 28 S HN 7.590 - 28 S HA 4.570 - 28 S C 172.697 - 28 S CA 56.460 - 28 S CB 65.600 - 28 S N 111.620 - 29 G HN 6.920 - 29 G HA2 3.710 - 29 G HA3 3.940 - 29 G C 171.837 - 29 G CA 45.440 - 29 G N 106.150 - 30 T HN 8.450 - 30 T HA 4.860 - 30 T C 173.547 - 30 T CA 61.730 - 30 T CB 70.590 - 30 T N 113.830 - 31 L HN 8.660 - 31 L HA 4.886 - 31 L C 174.167 - 31 L CA 53.740 - 31 L CB 45.170 - 31 L CG 27.100 - 31 L N 122.820 - 32 N HN 9.150 - 32 N HA 5.120 - 32 N C 173.877 - 32 N CA 52.870 - 32 N CB 39.270 - 32 N N 126.360 - 33 Y HN 8.110 - 33 Y HA 5.406 - 33 Y C 171.667 - 33 Y CA 55.710 - 33 Y CB 41.880 - 33 Y N 118.470 - 34 E HN 8.210 - 34 E HA 4.040 - 34 E C 173.197 - 34 E CA 54.880 - 34 E CB 34.370 - 34 E CG 36.100 - 34 E N 116.980 - 35 V HN 7.400 - 35 V HA 3.932 - 35 V C 174.597 - 35 V CA 62.090 - 35 V CB 31.980 - 35 V N 121.010 - 36 Y HN 9.600 - 36 Y HA 4.986 - 36 Y C 176.527 - 36 Y CA 53.980 - 36 Y CB 39.440 - 36 Y N 128.430 - 37 K HN 8.520 - 37 K HA 4.513 - 37 K C 178.237 - 37 K CA 56.220 - 37 K CB 31.640 - 37 K CG 24.680 - 37 K N 122.610 - 38 Y HN 9.240 - 38 Y HA 4.485 - 38 Y C 176.157 - 38 Y CA 57.990 - 38 Y CB 39.760 - 38 Y N 129.130 - 39 N HN 8.680 - 39 N HA 4.112 - 39 N C 174.197 - 39 N CA 53.700 - 39 N CB 37.110 - 39 N N 120.800 - 40 T HN 8.060 - 40 T HA 4.760 - 40 T C 173.057 - 40 T CA 60.470 - 40 T CB 72.550 - 40 T N 109.240 - 41 N HN 8.110 - 41 N HA 4.460 - 41 N C 173.897 - 41 N CA 51.890 - 41 N CB 38.710 - 41 N N 115.750 - 42 D HN 8.430 - 42 D HA 4.530 - 42 D C 174.767 - 42 D CA 52.560 - 42 D CB 42.430 - 42 D N 120.400 - 43 T HN 8.220 - 43 T HA 3.790 - 43 T C 173.897 - 43 T CA 64.330 - 43 T CB 69.060 - 43 T N 118.410 - 44 S HN 8.680 - 44 S HA 4.460 - 44 S C 177.817 - 44 S CA 56.220 - 44 S CB 62.960 - 44 S N 120.360 - 45 I HN 8.830 - 45 I HA 1.931 - 45 I C 175.477 - 45 I CA 62.750 - 45 I CB 34.430 - 45 I N 105.030 - 46 A HN 7.990 - 46 A HA 3.530 - 46 A C 178.907 - 46 A CA 52.630 - 46 A CB 20.010 - 46 A N 116.490 - 47 N HN 7.200 - 47 N HA 4.030 - 47 N C 176.657 - 47 N CA 57.860 - 47 N CB 39.770 - 47 N N 111.940 - 48 D HN 6.880 - 48 D HA 4.100 - 48 D C 176.677 - 48 D CA 55.980 - 48 D CB 40.170 - 48 D N 114.190 - 50 F HN 7.390 - 50 F HA 4.630 - 50 F C 176.497 - 50 F CA 57.470 - 50 F CB 38.220 - 50 F N 119.860 - 51 N HN 9.250 - 51 N HA 4.750 - 51 N C 176.697 - 51 N CA 52.960 - 51 N CB 36.530 - 51 N N 126.540 - 52 K HN 9.310 - 52 K HA 4.840 - 52 K C 174.937 - 52 K CA 53.630 - 52 K CB 32.690 - 52 K N 125.920 - 53 P HA 4.866 - 53 P CA 63.500 - 53 P CB 34.960 - 53 P CG 24.200 - 54 A HN 8.940 - 54 A HA 5.180 - 54 A C 176.697 - 54 A CA 51.390 - 54 A CB 21.520 - 54 A N 120.350 - 55 K HN 8.130 - 55 K HA 5.238 - 55 K C 175.437 - 55 K CA 54.840 - 55 K CB 36.030 - 55 K N 119.690 - 56 Y HN 8.700 - 56 Y HA 5.870 - 56 Y C 173.377 - 56 Y CA 55.360 - 56 Y CB 42.680 - 56 Y N 119.420 - 57 I HN 9.120 - 57 I HA 4.590 - 57 I C 173.697 - 57 I CA 60.600 - 57 I CB 42.950 - 57 I N 119.870 - 58 K HN 8.650 - 58 K HA 5.295 - 58 K C 175.807 - 58 K CA 55.120 - 58 K CB 33.470 - 58 K CG 24.990 - 58 K N 126.220 - 59 K HN 8.590 - 59 K HA 4.650 - 59 K C 175.457 - 59 K CA 55.400 - 59 K CB 34.710 - 59 K N 122.200 - 60 N HN 9.420 - 60 N HA 4.370 - 60 N C 174.917 - 60 N CA 54.200 - 60 N CB 37.450 - 60 N N 120.720 - 61 G HN 8.750 - 61 G HA2 4.070 - 61 G HA3 3.580 - 61 G C 173.737 - 61 G CA 45.650 - 61 G N 104.810 - 62 K HN 8.110 - 62 K HA 4.479 - 62 K C 173.727 - 62 K CA 54.730 - 62 K CB 37.050 - 62 K N 121.900 - 63 L HN 8.290 - 63 L HA 4.790 - 63 L C 174.427 - 63 L CA 53.470 - 63 L CB 43.920 - 63 L CG 26.160 - 63 L N 121.130 - 64 Y HN 8.630 - 64 Y HA 5.510 - 64 Y C 175.857 - 64 Y CA 55.860 - 64 Y CB 41.780 - 64 Y N 116.910 - 65 V HN 9.150 - 65 V HA 5.240 - 65 V C 174.937 - 65 V CA 58.850 - 65 V CB 35.210 - 65 V N 113.760 - 66 Q HN 9.180 - 66 Q HA 5.480 - 66 Q C 175.807 - 66 Q CA 54.130 - 66 Q CB 29.490 - 66 Q CG 33.220 - 66 Q N 121.850 - 67 I HN 9.450 - 67 I HA 4.630 - 67 I C 174.067 - 67 I CA 59.760 - 67 I CB 43.010 - 67 I N 128.150 - 68 T HN 9.770 - 68 T HA 5.790 - 68 T C 173.597 - 68 T CA 60.870 - 68 T CB 70.370 - 68 T N 126.240 - 69 V HN 8.770 - 69 V HA 5.130 - 69 V C 175.437 - 69 V CA 58.260 - 69 V CB 33.290 - 69 V N 118.510 - 70 N HN 8.970 - 70 N HA 5.340 - 70 N C 173.057 - 70 N CA 51.560 - 70 N CB 41.640 - 70 N N 117.740 - 71 H HN 8.870 - 71 H HA 4.120 - 71 H C 176.307 - 71 H CA 57.560 - 71 H N 110.130 - 72 S HN 8.150 - 72 S HA 3.810 - 72 S CA 61.220 - 72 S CB 62.460 - 72 S N 109.030 - 73 H HN 10.350 - 73 H HA 4.130 - 73 H C 176.157 - 73 H CA 57.750 - 73 H CB 26.300 - 73 H N 115.430 - 74 W HN 8.290 - 74 W HA 5.060 - 74 W C 175.297 - 74 W CA 55.390 - 74 W CB 30.370 - 74 W N 121.060 - 75 I HN 8.030 - 75 I HA 4.875 - 75 I C 177.867 - 75 I CA 60.740 - 75 I CB 38.780 - 75 I N 120.660 - 76 T HN 8.590 - 76 T HA 4.230 - 76 T C 176.277 - 76 T CA 63.530 - 76 T CB 67.800 - 76 T N 121.300 - 77 G HN 7.620 - 77 G HA2 4.420 - 77 G HA3 4.160 - 77 G C 171.137 - 77 G CA 45.990 - 77 G N 107.890 - 78 M HN 7.600 - 78 M HA 5.320 - 78 M C 175.117 - 78 M CA 55.960 - 78 M CB 40.650 - 78 M CG 33.280 - 78 M N 118.670 - 79 S HN 8.620 - 79 S HA 5.540 - 79 S C 174.517 - 79 S CA 57.210 - 79 S CB 66.200 - 79 S N 114.180 - 80 I HN 8.780 - 80 I HA 4.390 - 80 I C 175.637 - 80 I CA 63.530 - 80 I CB 41.110 - 80 I N 123.910 - 81 E HN 9.340 - 81 E HA 3.950 - 81 E C 175.657 - 81 E CA 57.210 - 81 E CB 29.540 - 81 E CG 38.990 - 81 E N 129.580 - 82 G HN 9.000 - 82 G HA2 3.910 - 82 G HA3 3.560 - 82 G C 174.427 - 82 G CA 44.910 - 82 G N 104.360 - 83 H HN 8.360 - 83 H HA 5.065 - 83 H C 174.417 - 83 H CA 53.670 - 83 H CB 28.930 - 83 H N 120.000 - 84 K HN 8.930 - 84 K HA 4.400 - 84 K C 176.577 - 84 K CA 56.850 - 84 K CB 33.300 - 84 K CG 25.220 - 84 K N 125.880 - 85 E HN 8.000 - 85 E HA 4.580 - 85 E C 173.917 - 85 E CA 56.220 - 85 E CB 30.050 - 85 E CG 34.600 - 85 E N 119.600 - 86 N HN 7.380 - 86 N HA 4.943 - 86 N C 174.907 - 86 N CA 51.270 - 86 N CB 38.910 - 86 N N 119.850 - 87 I HN 8.800 - 87 I HA 4.140 - 87 I C 176.577 - 87 I CA 63.530 - 87 I CB 37.760 - 87 I N 126.870 - 88 I HN 9.040 - 88 I HA 4.250 - 88 I C 176.677 - 88 I CA 60.980 - 88 I CB 38.540 - 88 I N 126.680 - 89 S HN 7.850 - 89 S HA 4.500 - 89 S C 171.837 - 89 S CA 57.990 - 89 S CB 64.590 - 89 S N 114.330 - 90 K HN 8.440 - 90 K HA 4.700 - 90 K C 174.597 - 90 K CA 55.980 - 90 K CB 35.460 - 90 K CG 25.080 - 90 K N 121.200 - 91 N HN 8.510 - 91 N HA 4.990 - 91 N C 176.327 - 91 N CA 51.150 - 91 N CB 38.720 - 91 N N 121.380 - 92 T HN 8.820 - 92 T HA 4.140 - 92 T C 176.947 - 92 T CA 64.960 - 92 T CB 68.600 - 92 T N 119.230 - 93 A HN 8.340 - 93 A HA 4.130 - 93 A C 179.407 - 93 A CA 54.930 - 93 A CB 18.070 - 93 A N 125.810 - 94 K HN 7.120 - 94 K HA 4.280 - 94 K C 175.287 - 94 K CA 54.960 - 94 K CB 33.290 - 94 K CG 25.400 - 94 K N 113.850 - 95 D HN 7.920 - 95 D HA 4.290 - 95 D C 174.067 - 95 D CA 54.220 - 95 D CB 38.550 - 95 D N 120.450 - 96 E HN 8.050 - 96 E HA 5.640 - 96 E C 177.697 - 96 E CA 53.980 - 96 E CB 35.450 - 96 E CG 36.510 - 96 E N 117.070 - 97 R HN 8.440 - 97 R HA 5.110 - 97 R C 172.707 - 97 R CA 55.700 - 97 R CB 33.010 - 97 R CG 31.100 - 97 R N 118.230 - 98 T HN 8.850 - 98 T HA 5.380 - 98 T C 173.057 - 98 T CA 61.530 - 98 T CB 70.520 - 98 T N 117.760 - 99 S HN 9.480 - 99 S HA 5.140 - 99 S C 170.997 - 99 S CA 57.480 - 99 S CB 67.700 - 99 S N 125.170 - 100 E HN 9.260 - 100 E HA 5.640 - 100 E C 175.287 - 100 E CA 54.050 - 100 E CB 34.950 - 100 E CG 39.290 - 100 E N 124.270 - 101 F HN 9.080 - 101 F HA 4.950 - 101 F C 174.417 - 101 F CA 56.120 - 101 F CB 42.510 - 101 F N 122.980 - 102 E HN 8.270 - 102 E HA 4.290 - 102 E C 175.287 - 102 E CA 55.740 - 102 E CB 29.540 - 102 E CG 35.810 - 102 E N 126.660 - 103 V HN 8.210 - 103 V HA 5.040 - 103 V C 176.677 - 103 V CA 59.160 - 103 V CB 37.110 - 103 V N 117.520 - 104 S HN 9.940 - 104 S HA 4.080 - 104 S CA 59.490 - 104 S CB 62.980 - 104 S N 115.930 - 105 K HN 7.300 - 105 K HA 4.230 - 105 K C 172.007 - 105 K CA 54.960 - 105 K CB 33.870 - 105 K CG 22.330 - 105 K N 116.530 - 106 L HN 8.070 - 106 L HA 4.220 - 106 L C 174.247 - 106 L CA 52.720 - 106 L CB 42.510 - 106 L CG 25.900 - 106 L N 112.680 - 107 N HN 6.950 - 107 N HA 4.760 - 107 N C 173.727 - 107 N CA 52.450 - 107 N CB 41.540 - 107 N N 116.170 - 108 G HN 8.660 - 108 G HA2 4.420 - 108 G HA3 3.750 - 108 G C 171.837 - 108 G CA 43.640 - 108 G N 112.470 - 109 K HN 8.300 - 109 K HA 5.380 - 109 K C 176.677 - 109 K CA 55.420 - 109 K CB 33.840 - 109 K CG 26.200 - 109 K N 119.380 - 110 I HN 9.090 - 110 I HA 4.340 - 110 I C 174.247 - 110 I CA 60.470 - 110 I CB 42.000 - 110 I N 124.060 - 111 D HN 8.900 - 111 D HA 5.540 - 111 D C 175.977 - 111 D CA 55.200 - 111 D CB 42.940 - 111 D N 127.220 - 112 G HN 9.160 - 112 G HA2 5.220 - 112 G HA3 4.230 - 112 G C 172.867 - 112 G CA 45.900 - 112 G N 106.090 - 113 K HN 8.580 - 113 K HA 5.540 - 113 K C 176.507 - 113 K CA 55.230 - 113 K CB 37.660 - 113 K N 119.120 - 114 I HN 9.350 - 114 I HA 5.200 - 114 I C 170.967 - 114 I CA 60.520 - 114 I CB 44.120 - 114 I N 121.850 - 115 D HN 8.620 - 115 D HA 5.110 - 115 D C 173.897 - 115 D CA 53.260 - 115 D CB 44.000 - 115 D N 127.110 - 116 V HA 4.910 - 116 V CA 60.220 - 116 V CB 34.750 - 117 Y HN 9.230 - 117 Y HA 4.940 - 117 Y C 172.877 - 117 Y CA 57.480 - 117 Y CB 41.930 - 117 Y N 130.360 - 118 I HN 8.570 - 118 I HA 3.710 - 118 I C 173.917 - 118 I CA 59.960 - 118 I CB 41.460 - 118 I N 128.280 - 119 D HN 9.140 - 119 D HA 5.020 - 119 D C 174.417 - 119 D CA 53.300 - 119 D CB 40.500 - 119 D N 127.150 - 120 E HN 8.140 - 120 E HA 4.760 - 120 E C 174.417 - 120 E CA 54.590 - 120 E CB 31.170 - 120 E CG 34.520 - 120 E N 117.710 - 121 K HN 8.460 - 121 K HA 4.550 - 121 K C 176.697 - 121 K CA 56.970 - 121 K CB 32.780 - 121 K CG 26.280 - 121 K N 118.610 - 122 V HN 8.920 - 122 V HA 4.350 - 122 V C 176.627 - 122 V CA 61.850 - 122 V CB 34.350 - 122 V N 126.120 - 123 N HN 9.790 - 123 N HA 4.430 - 123 N C 175.657 - 123 N CA 54.410 - 123 N CB 37.110 - 123 N N 127.640 - 124 G HN 8.700 - 124 G HA2 4.230 - 124 G HA3 3.590 - 124 G C 173.707 - 124 G CA 45.240 - 124 G N 102.160 - 125 K HN 7.650 - 125 K HA 5.000 - 125 K C 173.377 - 125 K CA 52.920 - 125 K CB 34.370 - 125 K CG 24.410 - 125 K N 120.790 - 126 P HA 4.110 - 126 P CA 64.330 - 126 P CB 32.020 - 126 P CG 27.290 - 127 F HN 8.460 - 127 F HA 4.790 - 127 F C 172.387 - 127 F CA 57.210 - 127 F CB 42.330 - 127 F N 127.750 - 128 K HN 7.370 - 128 K HA 4.750 - 128 K C 174.067 - 128 K CA 53.700 - 128 K CB 34.360 - 128 K CG 24.900 - 128 K N 127.440 - 129 Y HN 8.270 - 129 Y HA 3.420 - 129 Y C 171.687 - 129 Y CA 56.540 - 129 Y CB 42.350 - 129 Y N 128.860 - 130 D HN 7.100 - 130 D HA 4.490 - 130 D C 173.897 - 130 D CA 51.550 - 130 D CB 41.230 - 130 D N 127.970 - 131 H HN 7.530 - 131 H HA 3.740 - 131 H C 170.797 - 131 H CA 53.500 - 131 H CB 34.810 - 131 H N 118.370 - 132 H HN 7.450 - 132 H HA 4.870 - 132 H C 173.547 - 132 H CA 53.810 - 132 H CB 29.580 - 132 H N 119.140 - 133 Y HN 8.950 - 133 Y HA 5.080 - 133 Y C 176.177 - 133 Y CA 56.970 - 133 Y CB 44.090 - 133 Y N 120.800 - 134 N HN 9.020 - 134 N HA 5.410 - 134 N C 174.417 - 134 N CA 52.750 - 134 N CB 40.090 - 134 N N 119.750 - 135 I HN 8.630 - 135 I HA 4.790 - 135 I C 173.377 - 135 I CA 61.360 - 135 I CB 43.590 - 135 I N 115.760 - 136 T HN 8.510 - 136 T HA 5.030 - 136 T C 172.337 - 136 T CA 62.770 - 136 T CB 72.440 - 136 T N 118.610 - 137 Y HN 9.620 - 137 Y HA 4.290 - 137 Y C 174.617 - 137 Y CA 57.990 - 137 Y CB 40.400 - 137 Y N 127.170 - 138 K HN 8.600 - 138 K HA 4.570 - 138 K C 175.367 - 138 K CA 54.510 - 138 K CB 34.020 - 138 K CG 25.090 - 138 K N 122.310 - 139 F HN 8.760 - 139 F HA 4.880 - 139 F C 176.327 - 139 F CA 56.120 - 139 F CB 39.770 - 139 F N 125.260 - 140 N HN 8.740 - 140 N HA 5.370 - 140 N C 175.337 - 140 N CA 51.950 - 140 N CB 38.760 - 140 N N 123.900 - 141 G HN 7.950 - 141 G HA2 4.460 - 141 G HA3 3.640 - 141 G C 170.797 - 141 G CA 45.090 - 141 G N 108.940 - 142 P HA 4.330 - 142 P CA 63.000 - 142 P CB 32.010 - 142 P CG 27.540 - 143 T HN 8.190 - 143 T HA 4.090 - 143 T C 174.417 - 143 T CA 61.640 - 143 T CB 69.500 - 143 T N 112.370 - 144 D HN 8.230 - 144 D HA 4.580 - 144 D C 175.757 - 144 D CA 53.970 - 144 D CB 41.180 - 144 D N 121.690 - 145 V HN 7.860 - 145 V HA 4.090 - 145 V C 175.287 - 145 V CA 61.430 - 145 V CB 32.500 - 145 V N 118.800 - -S2 -22 0.150930738954 S -23 0.142821594413 A -24 0.149928210803 N -25 0.255032390254 A -26 0.438309620787 A -27 0.700805744635 D -28 0.812344741871 S -29 0.835339908809 G -30 0.838952456849 T -31 0.860758534998 L -32 0.878677807647 N -33 0.886549239873 Y -34 0.866275217679 E -35 0.841539782548 V -36 0.831183731348 Y -37 0.809512596439 K -38 0.805611188506 Y -39 0.805037472051 N -40 0.817621023559 T -41 0.825136586997 N -42 0.827465531313 D -43 0.86138239987 T -44 0.89376194118 S -45 0.927519153147 I -46 0.925838643245 A -47 0.921887182212 N -48 0.898431195061 D -50 0.826206030982 F -51 0.812720645024 N -52 0.827701462279 K -53 0.851686866424 P -54 0.881750915848 A -55 0.900119442118 K -56 0.913619094564 Y -57 0.893258736136 I -58 0.861129077641 K -59 0.801990594497 K -60 0.779903561672 N -61 0.78104421665 G -62 0.827772784816 K -63 0.871292394077 L -64 0.905373083353 Y -65 0.920563820812 V -66 0.921012802892 Q -67 0.921849023415 I -68 0.921215527794 T -69 0.919584196191 V -70 0.912833740591 N -71 0.909745197214 H -72 0.904134627898 S -73 0.89497723435 H -74 0.865626055227 W -75 0.847247251272 I -76 0.839040907552 T -77 0.851597883767 G -78 0.858203665284 M -79 0.853838797384 S -80 0.820090728838 I -81 0.78192189163 E -82 0.709222881686 G -83 0.672472383211 H -84 0.654432036948 K -85 0.692096605507 E -86 0.711156798229 N -87 0.727223808983 I -88 0.732176371746 I -89 0.76108424437 S -90 0.796339235404 K -91 0.821102552952 N -92 0.840338860284 T -93 0.832808494544 A -94 0.84770499749 K -95 0.863235996021 D -96 0.897650689483 E -97 0.907607159082 R -98 0.912700206072 T -99 0.910957502219 S -100 0.888977497238 E -101 0.864232505253 F -102 0.846427469733 E -103 0.863833336583 V -104 0.882471411365 S -105 0.89554074904 K -106 0.887329608712 L -107 0.872535887696 N -108 0.859349877384 G -109 0.854254125809 K -110 0.859583440971 I -111 0.871286439614 D -112 0.886670938465 G -113 0.898204538594 K -114 0.906706529735 I -115 0.89946442172 D -116 0.899067741107 V -117 0.883284223203 Y -118 0.866864488015 I -119 0.82114299646 D -120 0.790934784627 E -121 0.762194661179 K -122 0.761248967345 V -123 0.765987214159 N -124 0.777777813293 G -125 0.801729663312 K -126 0.830037103484 P -127 0.8741274652 F -128 0.899120235361 K -129 0.914758671447 Y -130 0.897536512158 D -131 0.880993336391 H -132 0.843885477651 H -133 0.84336601465 Y -134 0.84781969277 N -135 0.869456185645 I -136 0.859493283966 T -137 0.835401799726 Y -138 0.817049255659 K -139 0.804910677295 F -140 0.780940577658 N -141 0.72957396719 G -142 0.662804836767 P -143 0.612071886926 T -144 0.5741933183 D -145 0.562528561539 V - -pH -6.00 diff --git a/train_model/shifts/15945.tab b/train_model/shifts/15945.tab deleted file mode 100644 index d176be9..0000000 --- a/train_model/shifts/15945.tab +++ /dev/null @@ -1,580 +0,0 @@ -REMARK 12 E HN 7.552 46.880 21.257 -REMARK 12 E CA 58.099 46.880 21.257 -REMARK 12 E CB 29.979 46.880 21.257 -REMARK 12 E N 122.979 46.880 21.257 -REMARK 101 Q HN 8.487 42.560 21.257 -REMARK 101 Q CA 56.204 42.560 21.257 -REMARK 101 Q CB 29.612 42.560 21.257 -REMARK 101 Q N 121.615 42.560 21.257 -REMARK 102 Q HN 8.460 42.887 21.257 -REMARK 102 Q HA 4.323 42.887 21.257 -REMARK 102 Q CA 56.021 42.887 21.257 -REMARK 102 Q CB 29.594 42.887 21.257 -REMARK 102 Q N 121.223 42.887 21.257 -REMARK 103 E HN 8.451 57.523 21.257 -REMARK 103 E HA 4.333 57.523 21.257 -REMARK 103 E CA 56.540 57.523 21.257 -REMARK 103 E CB 30.102 57.523 21.257 -REMARK 103 E N 122.127 57.523 21.257 - -DATA SEQUENCE GPLGSSQIPA SEQETLVRPK PLLLKLLKSV GAQKDTYTMK EVLFYLGQYI -DATA SEQUENCE MTKRLYDEKQ QHIVYCSNDL LGDLFGVPSF SVKEHRKIYT MIYRNLVVVN -DATA SEQUENCE QQESSDSGTS VSEN -DATA SEQUENCE QQESSDSGTS VSEN - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 L CA 54.911 - 3 L CB 42.081 - 4 G HN 8.423 - 4 G CA 45.362 - 4 G N 109.686 - 5 S HN 8.265 - 5 S CA 58.960 - 5 S CB 63.540 - 5 S N 114.466 - 6 S HN 8.610 - 6 S CA 57.927 - 6 S CB 63.231 - 6 S N 121.111 - 7 Q HN 9.252 - 7 Q CA 56.116 - 7 Q CB 29.209 - 7 Q N 121.655 - 8 I HN 7.939 - 8 I HA 4.307 - 8 I CA 56.946 - 8 I N 122.614 - 9 P CA 63.545 - 9 P CB 32.493 - 10 A HN 8.835 - 10 A CA 55.542 - 10 A CB 18.423 - 10 A N 126.974 - 11 S HN 8.582 - 11 S CA 60.521 - 11 S CB 62.150 - 11 S N 111.183 - 13 Q HN 7.926 - 13 Q CA 58.673 - 13 Q CB 29.190 - 13 Q N 118.938 - 14 E HN 7.643 - 14 E CA 55.785 - 14 E CB 29.821 - 14 E N 114.648 - 15 T HN 7.497 - 15 T HA 4.023 - 15 T CA 64.887 - 15 T CB 70.214 - 15 T N 117.412 - 16 L HN 8.484 - 16 L CA 54.671 - 16 L CB 43.266 - 16 L N 128.215 - 17 V HN 9.803 - 17 V CA 59.152 - 17 V CB 36.524 - 17 V N 116.975 - 18 R HN 9.250 - 18 R CA 52.488 - 18 R N 121.655 - 19 P CA 62.949 - 19 P CB 32.675 - 20 K HN 8.312 - 20 K CA 56.775 - 20 K N 123.281 - 21 P CA 67.588 - 21 P CB 32.651 - 22 L HN 8.921 - 22 L CA 58.338 - 22 L CB 41.455 - 22 L N 118.445 - 23 L HN 7.439 - 23 L HA 4.076 - 23 L CA 56.799 - 23 L CB 40.798 - 23 L N 118.264 - 24 L HN 8.592 - 24 L CA 58.186 - 24 L CB 41.415 - 24 L N 120.101 - 25 K HN 7.948 - 25 K HA 3.842 - 25 K CA 59.730 - 25 K CB 32.268 - 25 K N 118.205 - 26 L HN 7.338 - 26 L CA 59.642 - 26 L CB 41.160 - 26 L N 121.097 - 27 L HN 8.199 - 27 L CA 57.980 - 27 L CB 39.131 - 27 L N 120.426 - 28 K HN 8.853 - 28 K CA 59.368 - 28 K N 118.196 - 29 S HN 7.869 - 29 S HA 4.434 - 29 S CA 61.903 - 29 S CB 63.005 - 29 S N 116.726 - 30 V HN 7.290 - 30 V HA 4.813 - 30 V CA 60.497 - 30 V CB 30.801 - 30 V N 112.569 - 31 G HN 7.551 - 31 G HA2 4.440 - 31 G HA3 3.780 - 31 G CA 45.599 - 31 G N 106.263 - 32 A HN 7.380 - 32 A HA 4.053 - 32 A CA 53.206 - 32 A CB 18.473 - 32 A N 124.950 - 33 Q HN 8.778 - 33 Q HA 4.592 - 33 Q CA 55.729 - 33 Q CB 31.064 - 33 Q N 118.115 - 34 K HN 7.383 - 34 K HA 4.699 - 34 K CB 32.455 - 34 K N 118.159 - 35 D HN 8.375 - 35 D CA 55.178 - 35 D N 120.877 - 36 T HN 6.996 - 36 T HA 5.010 - 36 T CA 60.666 - 36 T CB 71.784 - 36 T N 111.288 - 37 Y HN 8.763 - 37 Y HA 4.823 - 37 Y CA 57.297 - 37 Y CB 45.681 - 37 Y N 120.020 - 38 T HN 9.005 - 38 T HA 5.399 - 38 T CA 61.068 - 38 T CB 70.870 - 38 T N 110.587 - 39 M HN 8.261 - 39 M CA 57.500 - 39 M CB 30.463 - 39 M N 121.714 - 40 K HN 8.618 - 40 K HA 4.016 - 40 K CA 59.738 - 40 K CB 32.775 - 40 K N 117.777 - 41 E HN 7.957 - 41 E HA 4.127 - 41 E CA 59.542 - 41 E CB 31.739 - 41 E N 120.510 - 42 V HN 8.310 - 42 V HA 3.342 - 42 V CA 68.098 - 42 V CB 30.520 - 42 V N 119.692 - 43 L HN 8.293 - 43 L HA 3.972 - 43 L CA 58.104 - 43 L CB 40.829 - 43 L N 118.836 - 44 F HN 8.061 - 44 F HA 3.904 - 44 F CA 61.535 - 44 F CB 38.408 - 44 F N 121.826 - 45 Y HN 8.611 - 45 Y CA 63.001 - 45 Y CB 38.858 - 45 Y N 120.101 - 46 L HN 8.927 - 46 L HA 4.001 - 46 L CA 58.329 - 46 L CB 41.817 - 46 L N 121.152 - 47 G HN 8.253 - 47 G CA 47.557 - 47 G N 106.173 - 48 Q HN 7.746 - 48 Q CA 59.198 - 48 Q CB 28.615 - 48 Q N 120.631 - 49 Y HN 8.781 - 49 Y HA 3.925 - 49 Y CA 62.847 - 49 Y CB 38.484 - 49 Y N 124.358 - 50 I HN 8.439 - 50 I CA 66.131 - 50 I CB 39.033 - 50 I N 118.702 - 51 M HN 7.902 - 51 M HA 4.300 - 51 M CA 58.279 - 51 M CB 31.916 - 51 M N 115.623 - 52 T HN 8.602 - 52 T HA 4.024 - 52 T CA 66.375 - 52 T CB 69.083 - 52 T N 116.402 - 53 K HN 4.108 - 53 K CA 55.686 - 53 K CB 30.972 - 53 K N 118.486 - 54 R HN 7.627 - 54 R HA 3.813 - 54 R CA 56.824 - 54 R CB 26.632 - 54 R N 116.043 - 55 L HN 7.646 - 55 L HA 4.441 - 55 L CA 54.812 - 55 L CB 42.206 - 55 L N 115.158 - 56 Y HN 6.891 - 56 Y HA 5.088 - 56 Y CA 55.298 - 56 Y CB 39.406 - 56 Y N 114.286 - 57 D HN 8.617 - 57 D CA 54.167 - 57 D CB 42.847 - 57 D N 123.652 - 58 E HN 8.636 - 58 E HA 3.994 - 58 E CA 59.127 - 58 E CB 30.148 - 58 E N 124.181 - 59 K HN 8.285 - 59 K HA 4.392 - 59 K CA 57.170 - 59 K CB 33.074 - 59 K N 116.637 - 60 Q HN 8.366 - 60 Q HA 4.632 - 60 Q CA 54.305 - 60 Q CB 29.371 - 60 Q N 120.877 - 61 Q HN 8.299 - 61 Q HA 4.258 - 61 Q CA 58.856 - 61 Q CB 27.705 - 61 Q N 118.836 - 62 H HN 7.838 - 62 H CA 56.017 - 62 H CB 30.685 - 62 H N 112.817 - 63 I HN 7.643 - 63 I HA 4.125 - 63 I CA 59.843 - 63 I CB 36.743 - 63 I N 122.481 - 64 V HN 8.371 - 64 V HA 3.828 - 64 V CA 60.798 - 64 V CB 32.507 - 64 V N 126.208 - 65 Y HN 8.378 - 65 Y CA 58.463 - 65 Y CB 41.769 - 65 Y N 125.816 - 66 C HN 8.471 - 66 C CA 55.976 - 66 C CB 29.482 - 68 N HN 8.758 - 68 N CA 55.058 - 68 N CB 37.943 - 68 N N 118.115 - 69 D HN 7.692 - 69 D CA 53.352 - 69 D N 118.352 - 70 L HN 9.859 - 70 L CA 58.229 - 70 L CB 42.153 - 71 L HN 9.868 - 71 L CA 58.169 - 71 L CB 42.610 - 71 L N 118.569 - 72 G HN 7.776 - 72 G HA2 4.116 - 72 G HA3 4.116 - 72 G CA 47.971 - 72 G N 106.611 - 73 D HN 7.552 - 73 D HA 4.433 - 73 D CA 56.997 - 73 D CB 40.186 - 73 D N 122.979 - 74 L HN 8.069 - 74 L HA 4.138 - 74 L CA 57.257 - 74 L CB 38.568 - 74 L N 118.922 - 75 F HN 8.436 - 75 F CA 56.065 - 75 F CB 38.272 - 75 F N 117.256 - 76 G HN 8.338 - 76 G HA2 3.987 - 76 G HA3 3.987 - 76 G CA 46.525 - 76 G N 108.395 - 77 V HN 7.131 - 77 V HA 5.009 - 77 V CA 56.999 - 77 V N 108.500 - 78 P CA 63.330 - 78 P CB 32.114 - 79 S HN 7.263 - 79 S HA 5.481 - 79 S CA 56.717 - 79 S CB 64.987 - 79 S N 111.302 - 80 F HN 8.265 - 80 F CA 56.788 - 80 F CB 39.660 - 80 F N 114.466 - 81 S HN 8.778 - 81 S CA 54.456 - 81 S CB 63.962 - 81 S N 112.784 - 82 V HN 9.391 - 82 V HA 4.340 - 82 V CA 63.632 - 82 V CB 30.790 - 82 V N 122.796 - 83 K HN 8.076 - 83 K HA 4.200 - 83 K CA 56.861 - 83 K CB 32.585 - 83 K N 116.640 - 84 E HN 7.425 - 84 E HA 4.600 - 84 E CA 54.695 - 84 E CB 27.905 - 84 E N 120.034 - 85 H HN 7.680 - 85 H CA 59.920 - 85 H N 120.761 - 86 R CA 58.583 - 86 R CB 27.559 - 87 K HN 7.723 - 87 K HA 4.032 - 87 K CA 59.875 - 87 K CB 32.396 - 87 K N 120.631 - 88 I HN 7.926 - 88 I CA 65.359 - 88 I CB 37.526 - 88 I N 118.938 - 89 Y HN 8.554 - 89 Y CA 62.910 - 89 Y CB 37.200 - 89 Y N 121.111 - 90 T HN 8.197 - 90 T CA 67.379 - 90 T CB 68.808 - 90 T N 114.079 - 91 M HN 7.658 - 91 M CA 59.745 - 91 M N 119.949 - 92 I HN 8.203 - 92 I CA 66.012 - 92 I CB 37.420 - 92 I N 119.977 - 93 Y HN 8.879 - 93 Y CA 61.387 - 93 Y CB 37.729 - 93 Y N 119.726 - 94 R HN 7.107 - 94 R N 114.749 - 96 L CA 53.327 - 96 L CB 47.089 - 97 V HN 8.607 - 97 V CA 58.199 - 97 V N 128.318 - 98 V HN 8.760 - 98 V HA 4.111 - 98 V CA 63.177 - 98 V CB 32.454 - 98 V N 127.789 - 99 V HN 8.431 - 99 V HA 3.982 - 99 V CA 63.106 - 99 V CB 32.345 - 99 V N 127.014 - 100 N HN 8.305 - 100 N CA 53.330 - 100 N CB 40.053 - 100 N N 122.447 - 104 S HN 8.098 - 104 S HA 4.514 - 104 S CA 58.280 - 104 S CB 63.867 - 104 S N 116.854 - 105 S HN 8.489 - 105 S CA 58.463 - 105 S CB 63.827 - 105 S N 118.052 - 106 D HN 8.411 - 106 D HA 4.562 - 106 D CA 54.581 - 106 D CB 40.489 - 106 D N 122.413 - 107 S HN 7.538 - 107 S HA 6.853 - 107 S CA 58.896 - 107 S CB 63.736 - 108 G HN 8.515 - 108 G HA2 4.022 - 108 G HA3 4.022 - 108 G CA 45.536 - 108 G N 110.895 - 109 T HN 8.079 - 109 T HA 4.418 - 109 T CA 61.792 - 109 T CB 69.860 - 109 T N 113.521 - 110 S HN 8.337 - 110 S HA 4.371 - 110 S CA 58.352 - 110 S CB 63.771 - 110 S N 118.702 - 111 V HN 8.261 - 111 V CA 62.205 - 111 V CB 32.758 - 111 V N 121.714 - 112 S HN 8.364 - 112 S HA 4.497 - 112 S CA 58.170 - 112 S CB 63.906 - 112 S N 119.517 - 113 E HN 8.489 - 113 E HA 4.326 - 113 E CA 56.641 - 113 E CB 30.573 - 113 E N 123.498 - 114 N HN 8.060 - 114 N CA 56.431 - 114 N N 124.455 - -S2 -3 0.359696168532 L -4 0.392571481405 G -5 0.417937807028 S -6 0.50280340049 S -7 0.533544063573 Q -8 0.63084170912 I -9 0.6537805744 P -10 0.737284353361 A -11 0.782314262098 NONE -13 0.850120263634 Q -14 0.841537379408 E -15 0.853637452461 T -16 0.858971200135 L -17 0.872175619765 V -18 0.855909720534 NONE -19 0.834034928375 P -20 0.831288401378 NONE -21 0.842769160839 P -22 0.86007156451 L -23 0.862747454094 L -24 0.873135589852 L -25 0.886609363019 K -26 0.892970116767 L -27 0.877211345842 L -28 0.87227967726 K -29 0.866968330328 S -30 0.86222825043 V -31 0.805063597944 G -32 0.76945145204 A -33 0.765528323952 Q -34 0.813541695195 K -35 0.85386855669 D -36 0.875483372816 T -37 0.880941770167 Y -38 0.889561839642 T -39 0.888303130524 M -40 0.896832116731 K -41 0.902518545771 E -42 0.91400962283 V -43 0.912315929149 L -44 0.909157110526 F -45 0.899502757931 Y -46 0.888566674351 L -47 0.886208779705 G -48 0.893784709307 Q -49 0.906030895039 Y -50 0.909673444621 I -51 0.906430206646 M -52 0.902860676486 T -53 0.888218411918 K -54 0.880010889346 R -55 0.871452600184 L -56 0.881417021128 Y -57 0.863789165377 D -58 0.839964564227 E -59 0.798038286262 K -60 0.78168444342 Q -61 0.768725263705 Q -62 0.757282997731 H -63 0.736058235497 I -64 0.736345068493 V -65 0.752241303368 Y -66 0.786688782372 C -68 0.800780680633 N -69 0.804330149239 NONE -70 0.824846502167 L -71 0.856364681195 L -72 0.872656498211 G -73 0.874055230313 D -74 0.837562190756 L -75 0.833673625919 F -76 0.837120555018 G -77 0.886657371751 V -78 0.902719388777 P -79 0.917808484087 S -80 0.906112189619 F -81 0.888815821867 S -82 0.837570399569 V -83 0.824251050646 K -84 0.829629135704 E -85 0.870101397149 H -86 0.881182678315 R -87 0.888582218535 K -88 0.895193781514 I -89 0.904831156508 Y -90 0.916177940835 NONE -91 0.921486089118 M -92 0.92967798028 I -93 0.929543886302 Y -94 0.91693273875 R -96 0.883167386084 L -97 0.853615843763 V -98 0.731511346788 V -99 0.606492866478 V -100 0.459609386909 N -104 0.359744568353 S -105 0.515116965855 S -106 0.740101913047 D -107 0.822609051218 S -108 0.476831320227 G -109 0.33132675212 T -110 0.245039357192 S -111 0.290725764459 V -112 0.394970938126 S -113 0.522152326065 E -114 0.6988781407 N - -pH -6.50 diff --git a/train_model/shifts/4030.tab b/train_model/shifts/4030.tab deleted file mode 100644 index 201b577..0000000 --- a/train_model/shifts/4030.tab +++ /dev/null @@ -1,1402 +0,0 @@ -REMARK 2 G N 111.400 57.230 20.990 -REMARK 2 G HN 7.570 57.230 20.990 -REMARK 2 G C 173.517 57.230 20.990 -REMARK 2 G CA 45.900 57.230 20.990 -REMARK 2 G HA2 3.960 57.230 20.990 -REMARK 2 G HA3 3.700 57.230 20.990 -REMARK 3 N N 115.700 57.093 20.990 -REMARK 3 N HN 7.630 57.093 20.990 -REMARK 3 N C 176.117 57.093 20.990 -REMARK 3 N CA 51.300 57.093 20.990 -REMARK 3 N HA 4.830 57.093 20.990 -REMARK 3 N CB 39.400 57.093 20.990 -REMARK 4 S N 116.000 56.340 20.990 -REMARK 4 S HN 8.800 56.340 20.990 -REMARK 4 S C 176.117 56.340 20.990 -REMARK 4 S CA 61.800 56.340 20.990 -REMARK 4 S HA 4.230 56.340 20.990 -REMARK 4 S CB 63.000 56.340 20.990 -REMARK 5 K N 124.100 55.083 20.990 -REMARK 5 K HN 8.400 55.083 20.990 -REMARK 5 K C 178.817 55.083 20.990 -REMARK 5 K CA 58.600 55.083 20.990 -REMARK 5 K HA 4.320 55.083 20.990 -REMARK 5 K CB 31.700 55.083 20.990 -REMARK 6 S N 115.100 53.643 20.990 -REMARK 6 S HN 8.120 53.643 20.990 -REMARK 6 S C 177.017 53.643 20.990 -REMARK 6 S CA 62.300 53.643 20.990 -REMARK 6 S HA 4.220 53.643 20.990 -REMARK 6 S CB 63.500 53.643 20.990 -REMARK 7 G N 108.000 51.450 20.990 -REMARK 7 G HN 8.260 51.450 20.990 -REMARK 7 G C 174.717 51.450 20.990 -REMARK 7 G CA 47.200 51.450 20.990 -REMARK 7 G HA2 4.080 51.450 20.990 -REMARK 7 G HA3 3.830 51.450 20.990 -REMARK 8 A N 124.800 49.083 20.990 -REMARK 8 A HN 8.240 49.083 20.990 -REMARK 8 A C 181.117 49.083 20.990 -REMARK 8 A CA 55.000 49.083 20.990 -REMARK 8 A HA 4.140 49.083 20.990 -REMARK 8 A CB 17.900 49.083 20.990 -REMARK 9 L N 119.900 46.220 20.990 -REMARK 9 L HN 8.170 46.220 20.990 -REMARK 9 L CA 55.000 46.220 20.990 -REMARK 9 L HA 4.300 46.220 20.990 -REMARK 10 S N 117.800 43.243 20.990 -REMARK 10 S HN 8.810 43.243 20.990 -REMARK 10 S C 175.817 43.243 20.990 -REMARK 10 S CA 64.500 43.243 20.990 -REMARK 10 S HA 4.020 43.243 20.990 -REMARK 10 S CB 62.800 43.243 20.990 -REMARK 11 K N 118.600 41.690 20.990 -REMARK 11 K HN 7.800 41.690 20.990 -REMARK 11 K C 178.017 41.690 20.990 -REMARK 11 K CA 59.400 41.690 20.990 -REMARK 11 K HA 3.800 41.690 20.990 -REMARK 11 K CB 31.500 41.690 20.990 -REMARK 11 K CG 25.100 41.690 20.990 -REMARK 12 E N 117.100 40.500 20.990 -REMARK 12 E HN 7.410 40.500 20.990 -REMARK 12 E C 179.217 40.500 20.990 -REMARK 12 E CA 58.900 40.500 20.990 -REMARK 12 E HA 4.180 40.500 20.990 -REMARK 12 E CB 29.800 40.500 20.990 -REMARK 13 I N 121.000 38.467 20.990 -REMARK 13 I HN 8.610 38.467 20.990 -REMARK 13 I C 177.817 38.467 20.990 -REMARK 13 I CA 64.800 38.467 20.990 -REMARK 13 I HA 3.700 38.467 20.990 -REMARK 13 I CB 41.500 38.467 20.990 -REMARK 14 L N 117.000 38.667 20.990 -REMARK 14 L HN 8.600 38.667 20.990 -REMARK 14 L CA 55.300 38.667 20.990 -REMARK 14 L HA 4.130 38.667 20.990 -REMARK 14 L CG 26.500 38.667 20.990 -REMARK 15 E N 122.300 41.060 20.990 -REMARK 15 E HN 7.770 41.060 20.990 -REMARK 15 E C 180.017 41.060 20.990 -REMARK 15 E CA 59.700 41.060 20.990 -REMARK 15 E HA 4.060 41.060 20.990 -REMARK 15 E CB 29.000 41.060 20.990 -REMARK 15 E CG 36.500 41.060 20.990 -REMARK 16 E N 119.200 42.277 20.990 -REMARK 16 E HN 8.290 42.277 20.990 -REMARK 16 E C 177.517 42.277 20.990 -REMARK 16 E CA 58.100 42.277 20.990 -REMARK 16 E HA 4.200 42.277 20.990 -REMARK 16 E CB 28.800 42.277 20.990 -REMARK 17 L N 118.900 42.213 20.990 -REMARK 17 L HN 7.570 42.213 20.990 -REMARK 17 L C 176.517 42.213 20.990 -REMARK 17 L CA 54.100 42.213 20.990 -REMARK 17 L HA 4.370 42.213 20.990 -REMARK 17 L CB 41.700 42.213 20.990 -REMARK 18 Q N 112.600 41.987 20.990 -REMARK 18 Q HN 7.920 41.987 20.990 -REMARK 18 Q C 175.517 41.987 20.990 -REMARK 18 Q CA 56.800 41.987 20.990 -REMARK 18 Q HA 4.000 41.987 20.990 -REMARK 18 Q CB 25.700 41.987 20.990 -REMARK 18 Q CG 34.400 41.987 20.990 -REMARK 19 L N 120.600 41.123 20.990 -REMARK 19 L HN 7.430 41.123 20.990 -REMARK 19 L CA 54.600 41.123 20.990 -REMARK 19 L HA 4.080 41.123 20.990 -REMARK 20 N N 121.800 38.423 20.990 -REMARK 20 N HN 8.360 38.423 20.990 -REMARK 20 N C 175.717 38.423 20.990 -REMARK 20 N CA 53.500 38.423 20.990 -REMARK 20 N HA 4.610 38.423 20.990 -REMARK 20 N CB 38.500 38.423 20.990 -REMARK 21 T N 117.400 34.443 20.990 -REMARK 21 T HN 8.370 34.443 20.990 -REMARK 21 T C 174.617 34.443 20.990 -REMARK 21 T CA 61.400 34.443 20.990 -REMARK 21 T HA 4.450 34.443 20.990 -REMARK 21 T CB 69.500 34.443 20.990 -REMARK 136 E N 117.500 34.350 20.990 -REMARK 136 E HN 8.580 34.350 20.990 -REMARK 136 E C 178.017 34.350 20.990 -REMARK 136 E CA 58.800 34.350 20.990 -REMARK 136 E HA 4.060 34.350 20.990 -REMARK 136 E CB 28.600 34.350 20.990 -REMARK 137 D N 119.100 34.003 20.990 -REMARK 137 D HN 7.820 34.003 20.990 -REMARK 137 D C 180.017 34.003 20.990 -REMARK 137 D CA 56.200 34.003 20.990 -REMARK 137 D HA 4.670 34.003 20.990 -REMARK 137 D CB 40.100 34.003 20.990 -REMARK 138 T N 115.400 33.870 20.990 -REMARK 138 T HN 8.200 33.870 20.990 -REMARK 138 T C 176.917 33.870 20.990 -REMARK 138 T CA 65.100 33.870 20.990 -REMARK 138 T HA 3.870 33.870 20.990 -REMARK 138 T CB 68.400 33.870 20.990 -REMARK 196 K N 122.500 35.957 20.990 -REMARK 196 K HN 8.260 35.957 20.990 -REMARK 196 K C 176.717 35.957 20.990 -REMARK 196 K CA 56.000 35.957 20.990 -REMARK 196 K HA 4.280 35.957 20.990 -REMARK 196 K CB 32.400 35.957 20.990 -REMARK 197 L N 123.300 40.120 20.990 -REMARK 197 L HN 8.140 40.120 20.990 -REMARK 197 L C 177.517 40.120 20.990 -REMARK 197 L CA 54.900 40.120 20.990 -REMARK 197 L HA 4.280 40.120 20.990 -REMARK 197 L CB 42.100 40.120 20.990 -REMARK 197 L CG 26.800 40.120 20.990 -REMARK 198 K N 122.300 43.710 20.990 -REMARK 198 K HN 8.190 43.710 20.990 -REMARK 198 K C 176.517 43.710 20.990 -REMARK 198 K CA 56.000 43.710 20.990 -REMARK 198 K HA 4.220 43.710 20.990 -REMARK 198 K CB 32.400 43.710 20.990 -REMARK 199 E N 122.300 46.737 20.990 -REMARK 199 E HN 8.290 46.737 20.990 -REMARK 199 E C 176.117 46.737 20.990 -REMARK 199 E CA 56.000 46.737 20.990 -REMARK 199 E HA 4.250 46.737 20.990 -REMARK 199 E CB 30.500 46.737 20.990 -REMARK 199 E CG 36.100 46.737 20.990 -REMARK 200 K N 123.400 49.000 20.990 -REMARK 200 K HN 8.280 49.000 20.990 -REMARK 200 K C 175.917 49.000 20.990 -REMARK 200 K CA 55.800 49.000 20.990 -REMARK 200 K HA 4.220 49.000 20.990 -REMARK 200 K CB 32.600 49.000 20.990 -REMARK 200 K CG 24.600 49.000 20.990 -REMARK 201 K N 124.700 50.563 20.990 -REMARK 201 K HN 8.340 50.563 20.990 -REMARK 201 K C 175.317 50.563 20.990 -REMARK 201 K CA 55.700 50.563 20.990 -REMARK 201 K HA 4.350 50.563 20.990 -REMARK 201 K CB 32.600 50.563 20.990 -REMARK 202 L N 130.400 51.200 20.990 -REMARK 202 L HN 7.900 51.200 20.990 -REMARK 202 L CA 56.200 51.200 20.990 -REMARK 202 L HA 4.170 51.200 20.990 -REMARK 202 L CG 27.100 51.200 20.990 - -DATA SEQUENCE XGNSKSGALS KEILEELQLN TKFTEEELSS WYQSFLKECP SGRITRQEFQ -DATA SEQUENCE TIYSKFFPEA DPKAYAQHVF RSFDANSDGT LDFKEYVIAL HMTSAGKTNQ -DATA SEQUENCE KLEWAFSLYD VDGNGTISKN EVLEIVTAIF KMISPEDTKH LPEDENTPEK -DATA SEQUENCE RAEKIWGFFG KKDDDKLTEK EFIEGTLANK EILRLIQFEP QKVKEKLKEK -DATA SEQUENCE KL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 22 K N 122.400 - 22 K HN 8.230 - 22 K C 177.217 - 22 K CA 56.400 - 22 K HA 4.170 - 22 K CB 32.300 - 22 K CG 24.700 - 23 F N 118.700 - 23 F HN 7.360 - 23 F C 176.317 - 23 F CA 57.400 - 23 F HA 4.820 - 23 F CB 39.900 - 24 T N 114.500 - 24 T HN 8.930 - 24 T C 175.117 - 24 T CA 60.300 - 24 T HA 4.510 - 24 T CB 71.100 - 25 E N 120.300 - 25 E HN 9.800 - 25 E C 178.017 - 25 E CA 60.100 - 25 E HA 3.900 - 25 E CB 28.000 - 25 E CG 36.500 - 26 E N 119.200 - 26 E HN 8.340 - 26 E C 179.217 - 26 E CA 58.800 - 26 E HA 4.190 - 26 E CB 29.100 - 26 E CG 36.500 - 27 E N 121.600 - 27 E HN 7.880 - 27 E C 179.917 - 27 E CA 58.700 - 27 E HA 4.130 - 27 E CB 29.900 - 28 L N 120.700 - 28 L HN 8.420 - 28 L C 177.517 - 28 L CA 58.100 - 28 L HA 4.190 - 28 L CG 26.800 - 29 S N 112.200 - 29 S HN 7.670 - 29 S C 177.317 - 29 S CA 60.900 - 29 S HA 4.590 - 29 S CB 62.900 - 30 S N 117.100 - 30 S HN 8.550 - 30 S C 177.617 - 30 S CA 61.400 - 30 S HA 4.270 - 30 S CB 61.400 - 31 W N 124.200 - 31 W HN 8.660 - 31 W C 178.017 - 31 W CA 62.400 - 31 W HA 4.130 - 31 W CB 27.700 - 32 Y N 121.900 - 32 Y HN 8.400 - 32 Y C 176.617 - 32 Y CA 61.800 - 32 Y HA 3.670 - 32 Y CB 38.900 - 33 Q N 115.800 - 33 Q HN 8.370 - 33 Q C 179.617 - 33 Q CA 58.500 - 33 Q HA 3.830 - 33 Q CB 28.200 - 33 Q CG 34.200 - 34 S N 116.100 - 34 S HN 7.990 - 34 S C 175.817 - 34 S CA 61.500 - 34 S HA 4.100 - 34 S CB 62.100 - 35 F N 126.500 - 35 F HN 8.230 - 35 F C 176.917 - 35 F CA 60.800 - 35 F HA 3.770 - 35 F CB 37.600 - 36 L N 117.500 - 36 L HN 7.590 - 36 L C 179.517 - 36 L CA 56.100 - 36 L HA 3.640 - 36 L CB 41.400 - 37 K N 117.000 - 37 K HN 7.090 - 37 K C 178.217 - 37 K CA 57.900 - 37 K HA 3.960 - 37 K CB 32.100 - 37 K CG 25.100 - 38 E N 117.700 - 38 E HN 7.420 - 38 E C 176.317 - 38 E CA 56.600 - 38 E HA 4.100 - 38 E CB 29.700 - 38 E CG 36.100 - 39 C N 120.700 - 39 C HN 7.790 - 39 C C 172.317 - 39 C CA 55.300 - 39 C HA 4.660 - 39 C CB 25.500 - 40 P C 178.817 - 40 P CA 64.800 - 40 P HA 4.440 - 40 P CB 31.200 - 40 P CG 27.200 - 41 S N 113.100 - 41 S HN 8.500 - 41 S C 176.117 - 41 S CA 59.000 - 41 S HA 4.370 - 41 S CB 63.500 - 42 G N 111.000 - 42 G HN 8.210 - 42 G C 172.617 - 42 G CA 45.800 - 42 G HA2 4.420 - 42 G HA3 3.820 - 43 R N 120.800 - 43 R HN 7.730 - 43 R C 175.417 - 43 R CA 55.100 - 43 R HA 5.350 - 43 R CB 31.100 - 43 R CG 27.700 - 44 I N 116.700 - 44 I HN 8.840 - 44 I C 175.417 - 44 I CA 58.400 - 44 I HA 5.120 - 44 I CB 41.900 - 45 T N 112.100 - 45 T HN 8.930 - 45 T C 176.217 - 45 T CA 60.400 - 45 T HA 4.870 - 45 T CB 71.600 - 46 R N 120.300 - 46 R HN 8.440 - 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0.869377512125 S -55 0.858424319033 K -56 0.848153264584 F -57 0.814663457225 F -58 0.730619488541 P -59 0.68874223225 E -60 0.669101046443 A -61 0.691968579425 D -62 0.672430893429 P -63 0.692988729451 K -64 0.737968921616 A -65 0.815691950022 Y -66 0.862496016571 A -67 0.879137927848 Q -68 0.899512705905 H -69 0.901358046725 V -70 0.894424964131 F -71 0.870466200937 R -72 0.844144951516 S -73 0.810977444588 F -74 0.752502641773 D -75 0.603120202775 A -76 0.510349989326 N -77 0.48003594336 S -78 0.574373057793 D -79 0.699798595863 G -80 0.816098845391 T -81 0.842841089453 L -82 0.851300393583 D -83 0.863162150927 F -84 0.883680160312 K -85 0.906085475763 E -86 0.915018635818 Y -87 0.918486776642 V -88 0.908097680318 I -89 0.911768492874 A -90 0.910679463615 L -91 0.913524837466 H -92 0.859832315403 M -93 0.797138006655 T -94 0.722438856392 S -95 0.67379280799 A -96 0.699184440719 G -97 0.767104405435 K -98 0.873286851048 T -99 0.896390259903 N -100 0.883674765492 Q -101 0.870851274577 K -102 0.873358883193 L -103 0.891697253854 E -104 0.908146574752 W -105 0.905762095682 A -106 0.896086444659 F -107 0.865799269678 S -108 0.843863382943 L -109 0.805969654705 Y -110 0.768631765653 D -111 0.716525463026 V -112 0.682389417974 D -113 0.660874176367 G -114 0.705758327422 N -115 0.774158268637 G -116 0.868029216795 T -117 0.895731352874 I -118 0.903560444561 S -119 0.909831961497 K -120 0.91445475355 N -121 0.917285454244 E -122 0.913653469003 V -123 0.908212260837 L -124 0.906577549072 E -125 0.905528690801 I -126 0.904928587233 V -127 0.90052200253 T -128 0.890720941889 A -129 0.882433338721 I -130 0.863688302566 F -131 0.81672916575 K -132 0.77293533257 M -133 0.753600787062 I -134 0.779972146736 S -135 0.81241573554 P -139 0.740644966909 K -140 0.732996058855 H -141 0.732171231031 L -142 0.742252401455 P -143 0.766338891246 E -144 0.777872899034 D -145 0.787733143027 E -146 0.788869901378 N -147 0.825150388463 T -148 0.8628126204 P -149 0.902387949769 E -150 0.903258218725 K -151 0.896221240425 R -152 0.883548776867 A -153 0.883454821956 E -154 0.885451199385 K -155 0.891082801116 I -156 0.889747218511 W -157 0.875908107037 G -158 0.824140004974 F -159 0.777777036732 F -160 0.758720480634 G -161 0.796282965886 K -162 0.831495053975 K -163 0.840014813248 D -164 0.815865835478 D -165 0.812948093597 D -166 0.825159227128 K -167 0.856334629857 L -168 0.880713205731 T -169 0.906759493076 E -170 0.904682234916 K -171 0.897409985122 E -172 0.888063115898 F -173 0.885321510989 I -174 0.889751146864 E -175 0.883186586563 G -176 0.882682122263 T -177 0.853217345786 L -178 0.823990527231 A -179 0.804252265903 N -180 0.819875676975 K -181 0.849340952923 E -182 0.871129702593 I -183 0.87444851503 L -184 0.870819315119 R -185 0.869798417653 L -186 0.85233001478 I -187 0.813628582166 Q -188 0.709250932472 F -189 0.58096146481 E -190 0.412965130814 P -191 0.295999373598 Q -192 0.230191979805 K -193 0.258626927697 V -194 0.325208222634 K -195 0.390377903536 E - -pH -6.90 diff --git a/train_model/shifts/4032.tab b/train_model/shifts/4032.tab deleted file mode 100644 index 44126d0..0000000 --- a/train_model/shifts/4032.tab +++ /dev/null @@ -1,839 +0,0 @@ -REMARK 21 S HN 8.040 20.383 12.667 -REMARK 21 S HA 4.300 20.383 12.667 -REMARK 21 S C 173.900 20.383 12.667 -REMARK 21 S CA 58.300 20.383 12.667 -REMARK 21 S CB 63.800 20.383 12.667 -REMARK 21 S N 115.200 20.383 12.667 -REMARK 37 K HN 7.060 23.197 12.667 -REMARK 37 K HA 4.250 23.197 12.667 -REMARK 37 K C 178.200 23.197 12.667 -REMARK 37 K CA 58.400 23.197 12.667 -REMARK 37 K CB 32.700 23.197 12.667 -REMARK 37 K N 121.800 23.197 12.667 -REMARK 38 D HN 8.840 25.467 12.667 -REMARK 38 D HA 4.400 25.467 12.667 -REMARK 38 D C 174.000 25.467 12.667 -REMARK 38 D CA 56.300 25.467 12.667 -REMARK 38 D CB 40.800 25.467 12.667 -REMARK 38 D N 119.700 25.467 12.667 -REMARK 39 R HN 7.760 22.907 12.667 -REMARK 39 R HA 3.570 22.907 12.667 -REMARK 39 R C 173.900 22.907 12.667 -REMARK 39 R CA 54.200 22.907 12.667 -REMARK 39 R CB 30.600 22.907 12.667 -REMARK 39 R N 115.800 22.907 12.667 -REMARK 89 S HN 7.640 22.360 12.667 -REMARK 89 S HA 4.530 22.360 12.667 -REMARK 89 S C 173.900 22.360 12.667 -REMARK 89 S CA 57.400 22.360 12.667 -REMARK 89 S CB 63.400 22.360 12.667 -REMARK 89 S N 112.000 22.360 12.667 -REMARK 90 S HN 7.020 21.797 12.667 -REMARK 90 S HA 3.970 21.797 12.667 -REMARK 90 S C 175.100 21.797 12.667 -REMARK 90 S CA 58.900 21.797 12.667 -REMARK 90 S CB 62.700 21.797 12.667 -REMARK 90 S N 117.400 21.797 12.667 -REMARK 91 K HN 7.530 25.183 12.667 -REMARK 91 K HA 4.440 25.183 12.667 -REMARK 91 K C 174.200 25.183 12.667 -REMARK 91 K CA 56.000 25.183 12.667 -REMARK 91 K CB 33.600 25.183 12.667 -REMARK 91 K N 129.400 25.183 12.667 -REMARK 92 Y HN 9.440 26.480 12.667 -REMARK 92 Y HA 3.780 26.480 12.667 -REMARK 92 Y CA 58.200 26.480 12.667 -REMARK 92 Y CB 38.400 26.480 12.667 -REMARK 92 Y N 131.500 26.480 12.667 -REMARK 93 P HA 3.270 26.053 12.667 -REMARK 93 P C 175.100 26.053 12.667 -REMARK 93 P CA 63.700 26.053 12.667 -REMARK 93 P CB 33.500 26.053 12.667 -REMARK 94 N HN 8.850 23.040 12.667 -REMARK 94 N HA 4.960 23.040 12.667 -REMARK 94 N C 174.400 23.040 12.667 -REMARK 94 N CA 52.100 23.040 12.667 -REMARK 94 N CB 37.300 23.040 12.667 -REMARK 94 N N 130.700 23.040 12.667 - -DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES -DATA SEQUENCE LADVQAVcSQ KNVASKNGQT NSYQSYSTMS ITDcRETGSS KYPNcAYKTT -DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 K HA 4.000 - 1 K C 172.100 - 1 K CA 55.500 - 1 K CB 32.900 - 2 E HN 8.790 - 2 E HA 4.530 - 2 E C 176.700 - 2 E CA 55.700 - 2 E CB 31.500 - 2 E N 125.900 - 3 T HN 8.550 - 3 T HA 4.410 - 3 T C 174.700 - 3 T CA 61.300 - 3 T CB 70.700 - 3 T N 118.500 - 4 A HN 9.030 - 4 A HA 4.200 - 4 A C 181.400 - 4 A CA 55.400 - 4 A CB 17.800 - 4 A N 124.100 - 5 A HN 8.880 - 5 A HA 4.300 - 5 A C 180.300 - 5 A CA 55.200 - 5 A CB 18.500 - 5 A N 121.600 - 6 A HN 8.010 - 6 A HA 4.210 - 6 A C 181.000 - 6 A CA 54.900 - 6 A CB 18.300 - 6 A N 122.500 - 7 K HN 8.780 - 7 K HA 4.090 - 7 K C 178.100 - 7 K CA 60.100 - 7 K CB 31.800 - 7 K N 122.600 - 8 F HN 8.000 - 8 F HA 4.490 - 8 F C 177.600 - 8 F CA 61.700 - 8 F CB 38.700 - 8 F N 119.900 - 9 E HN 7.910 - 9 E HA 3.740 - 9 E C 179.100 - 9 E CA 60.200 - 9 E CB 29.000 - 9 E N 119.500 - 10 R HN 8.350 - 10 R HA 4.250 - 10 R C 178.300 - 10 R CA 59.100 - 10 R CB 30.000 - 10 R N 120.800 - 11 Q HN 8.630 - 11 Q HA 3.820 - 11 Q C 175.600 - 11 Q CA 58.700 - 11 Q CB 29.400 - 11 Q N 111.700 - 12 H HN 7.910 - 12 H HA 4.970 - 12 H C 174.700 - 12 H CA 54.600 - 12 H CB 29.900 - 12 H N 105.000 - 13 M HN 8.110 - 13 M HA 5.480 - 13 M C 176.800 - 13 M CA 52.900 - 13 M CB 29.700 - 13 M N 117.000 - 14 D HN 8.860 - 14 D HA 5.010 - 14 D C 175.000 - 14 D CA 53.300 - 14 D CB 39.800 - 14 D N 121.000 - 15 S HN 9.010 - 15 S HA 4.360 - 15 S C 174.600 - 15 S CA 59.900 - 15 S CB 62.900 - 15 S N 119.300 - 16 S HN 8.060 - 16 S HA 4.400 - 16 S C 173.900 - 16 S CA 59.500 - 16 S CB 63.800 - 16 S N 115.000 - 17 T HN 7.520 - 17 T HA 4.570 - 17 T C 174.600 - 17 T CA 59.800 - 17 T CB 70.700 - 17 T N 112.300 - 18 S HN 8.640 - 18 S HA 4.320 - 18 S C 174.200 - 18 S CA 59.400 - 18 S CB 63.300 - 18 S N 118.300 - 19 A HN 7.550 - 19 A HA 3.350 - 19 A C 175.700 - 19 A CA 51.100 - 19 A CB 20.000 - 19 A N 122.400 - 20 A HN 7.690 - 20 A HA 3.510 - 20 A C 177.700 - 20 A CA 52.300 - 20 A CB 18.200 - 20 A N 121.600 - 22 S HN 7.710 - 22 S HA 4.760 - 22 S C 175.500 - 22 S CA 57.300 - 22 S CB 65.200 - 22 S N 114.600 - 23 S HN 9.140 - 23 S HA 4.450 - 23 S C 176.000 - 23 S CA 60.500 - 23 S CB 62.800 - 23 S N 118.300 - 24 N HN 8.450 - 24 N HA 5.010 - 24 N C 174.500 - 24 N CA 53.000 - 24 N CB 39.400 - 24 N N 120.500 - 25 Y HN 7.700 - 25 Y HA 4.090 - 25 Y C 176.700 - 25 Y CA 61.800 - 25 Y CB 39.300 - 25 Y N 120.600 - 26 c HN 7.910 - 26 c HA 3.880 - 26 c C 175.500 - 26 c CA 61.300 - 26 c CB 39.600 - 26 c N 114.600 - 27 N HN 8.050 - 27 N HA 4.450 - 27 N C 178.200 - 27 N CA 56.500 - 27 N CB 37.000 - 27 N N 117.200 - 28 Q HN 7.630 - 28 Q HA 4.020 - 28 Q C 178.800 - 28 Q CA 58.400 - 28 Q CB 28.100 - 28 Q N 117.200 - 29 M HN 8.520 - 29 M HA 4.210 - 29 M C 178.700 - 29 M CA 55.600 - 29 M CB 30.900 - 29 M N 119.900 - 30 M HN 8.770 - 30 M HA 4.290 - 30 M C 178.200 - 30 M CA 56.500 - 30 M CB 28.800 - 30 M N 116.000 - 31 K HN 6.600 - 31 K HA 4.330 - 31 K C 180.900 - 31 K CA 58.400 - 31 K CB 32.600 - 31 K N 115.800 - 32 S HN 8.620 - 32 S HA 4.220 - 32 S C 176.400 - 32 S CA 61.700 - 32 S N 117.200 - 33 R HN 7.870 - 33 R HA 4.490 - 33 R C 174.500 - 33 R CA 53.300 - 33 R CB 27.700 - 33 R N 116.800 - 34 N HN 7.990 - 34 N HA 4.880 - 34 N C 175.800 - 34 N CA 54.100 - 34 N CB 36.300 - 34 N N 113.300 - 35 L HN 8.160 - 35 L HA 4.680 - 35 L C 176.700 - 35 L CA 54.900 - 35 L CB 40.300 - 35 L N 115.000 - 36 T HN 7.680 - 36 T HA 5.470 - 36 T C 174.100 - 36 T CA 59.700 - 36 T CB 68.500 - 36 T N 107.100 - 40 c HN 9.080 - 40 c HA 4.780 - 40 c C 174.300 - 40 c CA 52.700 - 40 c CB 36.000 - 40 c N 117.500 - 41 K HN 7.420 - 41 K HA 4.490 - 41 K C 177.500 - 41 K CA 55.800 - 41 K CB 33.600 - 41 K N 129.500 - 42 P HA 4.640 - 42 P C 176.700 - 42 P CA 66.700 - 43 V HN 6.890 - 43 V HA 5.110 - 43 V C 174.700 - 43 V CA 59.500 - 43 V CB 35.900 - 43 V N 113.900 - 44 N HN 8.920 - 44 N HA 5.200 - 44 N C 173.400 - 44 N CA 54.000 - 44 N CB 43.800 - 44 N N 121.000 - 45 T HN 7.530 - 45 T HA 5.040 - 45 T C 173.700 - 45 T CA 62.100 - 45 T CB 68.900 - 45 T N 122.000 - 46 F HN 9.190 - 46 F HA 4.990 - 46 F C 174.200 - 46 F CA 56.800 - 46 F CB 43.200 - 46 F N 124.500 - 47 V HN 9.340 - 47 V HA 4.300 - 47 V C 175.400 - 47 V CA 62.000 - 47 V CB 32.500 - 47 V N 121.600 - 48 H HN 9.180 - 48 H HA 5.350 - 48 H C 173.500 - 48 H CA 52.400 - 48 H CB 26.000 - 48 H N 128.600 - 49 E HN 6.850 - 49 E HA 4.880 - 49 E C 174.600 - 49 E CA 52.500 - 49 E CB 33.000 - 49 E N 115.600 - 50 S HN 9.620 - 50 S HA 4.290 - 50 S C 174.500 - 50 S CA 57.800 - 50 S CB 64.100 - 50 S N 116.800 - 51 L HN 8.860 - 51 L HA 4.130 - 51 L C 179.100 - 51 L CA 58.000 - 51 L CB 40.700 - 51 L N 123.200 - 52 A HN 8.570 - 52 A HA 4.170 - 52 A C 180.700 - 52 A CA 55.200 - 52 A CB 17.900 - 52 A N 119.700 - 53 D HN 7.870 - 53 D HA 4.380 - 53 D C 178.400 - 53 D CA 56.800 - 53 D CB 39.000 - 53 D N 118.900 - 54 V HN 7.770 - 54 V HA 3.710 - 54 V C 178.000 - 54 V CA 66.700 - 54 V CB 31.500 - 54 V N 120.500 - 55 Q HN 9.180 - 55 Q HA 3.620 - 55 Q C 179.400 - 55 Q CA 59.100 - 55 Q CB 27.200 - 55 Q N 118.300 - 56 A HN 7.700 - 56 A HA 4.090 - 56 A C 178.900 - 56 A CA 53.800 - 56 A CB 17.700 - 56 A N 119.300 - 57 V HN 7.580 - 57 V HA 2.980 - 57 V C 175.900 - 57 V CA 65.800 - 57 V CB 30.700 - 57 V N 119.900 - 58 c HN 6.790 - 58 c HA 3.540 - 58 c C 172.400 - 58 c CA 54.700 - 58 c CB 40.100 - 58 c N 112.500 - 59 S HN 7.460 - 59 S HA 4.530 - 59 S C 174.600 - 59 S CA 57.100 - 59 S CB 63.900 - 59 S N 110.800 - 60 Q HN 7.590 - 60 Q HA 4.380 - 60 Q C 174.100 - 60 Q CA 55.300 - 60 Q CB 23.800 - 60 Q N 123.400 - 61 K HN 7.430 - 61 K HA 4.370 - 61 K C 175.200 - 61 K CA 56.700 - 61 K CB 32.900 - 61 K N 122.000 - 62 N HN 9.050 - 62 N HA 4.140 - 62 N C 174.700 - 62 N CA 54.200 - 62 N CB 39.400 - 62 N N 128.000 - 63 V HN 8.050 - 63 V HA 4.140 - 63 V C 174.400 - 63 V CA 60.900 - 63 V CB 32.800 - 63 V N 123.700 - 64 A HN 8.200 - 64 A HA 4.320 - 64 A C 177.400 - 64 A CA 52.200 - 64 A CB 19.000 - 64 A N 127.000 - 66 K HN 8.650 - 66 K HA 4.250 - 66 K C 176.700 - 66 K CA 57.200 - 66 K CB 32.100 - 66 K N 123.500 - 67 N HN 8.300 - 67 N HA 4.720 - 67 N C 175.600 - 67 N CA 53.000 - 67 N CB 38.300 - 67 N N 116.400 - 68 G HN 8.090 - 68 G HA2 4.160 - 68 G HA3 3.810 - 68 G C 173.900 - 68 G CA 45.300 - 68 G N 108.200 - 69 Q HN 8.120 - 69 Q HA 4.450 - 69 Q C 176.900 - 69 Q CA 56.000 - 69 Q CB 29.300 - 69 Q N 119.700 - 70 T HN 8.420 - 70 T HA 4.710 - 70 T C 174.500 - 70 T CA 61.500 - 70 T CB 69.800 - 70 T N 113.300 - 71 N HN 8.560 - 71 N HA 4.960 - 71 N C 173.700 - 71 N CA 53.000 - 71 N CB 38.900 - 71 N N 120.100 - 73 Y HN 9.200 - 73 Y HA 5.040 - 73 Y C 172.700 - 73 Y CA 56.800 - 73 Y CB 44.500 - 73 Y N 123.000 - 74 Q HN 9.600 - 74 Q HA 5.550 - 74 Q C 175.400 - 74 Q CA 52.100 - 74 Q CB 33.200 - 74 Q N 121.800 - 75 S HN 9.180 - 75 S HA 4.680 - 75 S C 176.800 - 75 S CA 57.500 - 75 S CB 64.500 - 75 S N 121.000 - 76 Y HN 8.730 - 76 Y HA 4.690 - 76 Y C 178.700 - 76 Y CA 59.500 - 76 Y CB 37.800 - 76 Y N 124.100 - 77 S HN 9.050 - 77 S HA 4.920 - 77 S C 175.200 - 77 S CA 56.800 - 77 S CB 64.300 - 77 S N 113.300 - 78 T HN 8.350 - 78 T HA 3.380 - 78 T C 173.200 - 78 T CA 61.800 - 78 T CB 69.500 - 78 T N 113.700 - 79 M HN 8.670 - 79 M HA 4.610 - 79 M C 173.800 - 79 M CA 55.000 - 79 M CB 36.600 - 79 M N 121.200 - 80 S HN 8.770 - 80 S HA 4.850 - 80 S C 174.600 - 80 S CA 57.100 - 80 S CB 62.700 - 80 S N 115.000 - 81 I HN 9.190 - 81 I HA 5.540 - 81 I C 174.900 - 81 I CA 58.600 - 81 I CB 43.100 - 81 I N 122.400 - 82 T HN 9.450 - 82 T HA 5.070 - 82 T C 172.200 - 82 T CA 61.700 - 82 T N 116.000 - 83 D HN 9.320 - 83 D HA 4.880 - 83 D C 174.400 - 83 D CA 53.700 - 83 D CB 43.400 - 83 D N 128.600 - 84 c HN 8.440 - 84 c HA 5.990 - 84 c C 173.700 - 84 c CA 51.500 - 84 c CB 38.600 - 84 c N 122.400 - 85 R HN 8.150 - 85 R HA 5.510 - 85 R C 175.400 - 85 R CA 54.500 - 85 R CB 33.300 - 85 R N 120.200 - 86 E HN 8.450 - 86 E HA 4.320 - 86 E C 177.600 - 86 E CA 57.600 - 86 E CB 31.200 - 86 E N 125.700 - 87 T HN 8.020 - 87 T HA 4.520 - 87 T C 176.300 - 87 T CA 60.300 - 87 T CB 70.000 - 87 T N 113.900 - 88 G HN 8.880 - 88 G HA2 3.940 - 88 G C 174.700 - 88 G CA 46.400 - 88 G N 106.900 - 95 c HN 7.630 - 95 c HA 4.880 - 95 c C 174.300 - 95 c CA 53.800 - 95 c CB 38.800 - 95 c N 121.400 - 96 A HN 8.660 - 96 A HA 4.760 - 96 A C 175.300 - 96 A CA 51.600 - 96 A CB 21.800 - 96 A N 128.200 - 97 Y HN 9.380 - 97 Y HA 4.890 - 97 Y C 176.100 - 97 Y CA 58.400 - 97 Y CB 43.700 - 97 Y N 117.200 - 98 K HN 9.520 - 98 K HA 4.810 - 98 K C 176.300 - 98 K CA 54.800 - 98 K CB 34.000 - 98 K N 125.300 - 99 T HN 9.270 - 99 T HA 5.290 - 99 T C 174.900 - 99 T CA 62.600 - 99 T CB 71.900 - 99 T N 126.200 - 100 T HN 8.940 - 100 T HA 4.660 - 100 T C 172.500 - 100 T CA 62.200 - 100 T CB 70.100 - 100 T N 123.500 - 101 Q HN 9.120 - 101 Q HA 4.990 - 101 Q C 174.600 - 101 Q CA 54.500 - 101 Q CB 29.300 - 101 Q N 129.700 - 102 A HN 9.110 - 102 A HA 4.690 - 102 A C 173.900 - 102 A CA 51.800 - 102 A CB 22.900 - 102 A N 128.200 - 103 N HN 8.470 - 103 N HA 5.830 - 103 N C 174.700 - 103 N CA 52.600 - 103 N CB 39.500 - 103 N N 118.700 - 104 K HN 8.590 - 104 K HA 4.890 - 104 K C 177.200 - 104 K CA 54.200 - 104 K CB 39.000 - 104 K N 120.500 - 105 H HN 9.230 - 105 H HA 4.480 - 105 H C 174.700 - 105 H CA 56.700 - 105 H CB 27.400 - 105 H N 118.500 - 106 I HN 8.480 - 106 I HA 5.000 - 106 I C 173.300 - 106 I CA 59.900 - 106 I CB 40.600 - 106 I N 113.900 - 107 I HN 8.160 - 107 I HA 5.390 - 107 I C 176.000 - 107 I CA 60.000 - 107 I CB 38.900 - 107 I N 121.200 - 108 V HN 8.950 - 108 V HA 4.800 - 108 V C 172.600 - 108 V CA 57.500 - 108 V CB 34.800 - 108 V N 117.500 - 109 A HN 8.200 - 109 A HA 5.390 - 109 A C 177.700 - 109 A CA 49.900 - 109 A CB 21.000 - 109 A N 122.800 - 110 c HN 8.590 - 110 c HA 5.280 - 110 c C 172.300 - 110 c CA 55.900 - 110 c N 120.400 - 111 E HN 8.630 - 111 E HA 4.610 - 111 E C 175.800 - 111 E CA 56.400 - 111 E CB 35.200 - 111 E N 120.100 - 112 G HN 8.810 - 112 G HA2 3.770 - 112 G C 173.200 - 112 G CA 44.100 - 112 G N 109.800 - 113 N HN 7.810 - 113 N HA 4.770 - 113 N C 173.200 - 113 N CA 50.400 - 113 N CB 40.100 - 113 N N 113.900 - 114 P HA 4.680 - 114 P C 173.900 - 114 P CA 63.100 - 114 P CB 34.000 - 115 Y HN 8.550 - 115 Y HA 4.280 - 115 Y C 174.400 - 115 Y CA 58.200 - 115 Y CB 37.700 - 115 Y N 125.500 - 116 V HN 7.480 - 116 V HA 4.880 - 116 V C 173.000 - 116 V CB 33.100 - 116 V N 118.900 - 117 P HA 4.400 - 117 P C 176.400 - 117 P CA 62.400 - 117 P CB 29.700 - 118 V HN 9.050 - 118 V HA 4.520 - 118 V C 176.500 - 118 V CA 60.800 - 118 V CB 34.200 - 118 V N 110.000 - 119 H HN 7.680 - 119 H HA 5.430 - 119 H C 172.500 - 119 H CA 55.000 - 119 H CB 32.100 - 119 H N 117.400 - 120 F HN 8.770 - 120 F HA 4.440 - 120 F C 173.000 - 120 F CA 57.600 - 120 F CB 38.200 - 120 F N 127.000 - 121 D HN 8.640 - 121 D HA 4.760 - 121 D C 175.800 - 121 D CA 56.100 - 121 D CB 40.700 - 121 D N 128.300 - 122 A HN 7.350 - 122 A HA 4.640 - 122 A C 173.900 - 122 A CA 52.100 - 122 A CB 21.700 - 122 A N 118.300 - 123 S HN 8.250 - 123 S HA 5.400 - 123 S C 173.500 - 123 S CA 56.800 - 123 S CB 66.100 - 123 S N 112.300 - 124 V HN 8.780 - 124 V HA 4.300 - 124 V C 179.400 - 124 V CA 63.200 - 124 V CB 35.200 - 124 V N 123.500 - -S2 -1 0.752484308121 K -2 0.760061397175 E -3 0.793882990846 T -4 0.82526170643 A -5 0.85478548825 A -6 0.863784763978 A -7 0.871375632133 K -8 0.879750014276 F -9 0.888229173647 E -10 0.871563633013 R -11 0.871108934049 Q -12 0.854809655133 H -13 0.838279557325 M -14 0.744562052833 D -15 0.708922673423 S -16 0.673410886569 S -17 0.732698454771 T -18 0.768219772696 S -19 0.834525128781 A -20 0.832665855179 A -22 0.777064328237 S -23 0.768376415609 S -24 0.787851637484 N -25 0.843734376501 Y -26 0.887624549932 C -27 0.891152373144 N -28 0.86984532271 Q -29 0.85380147214 M -30 0.85528899885 M -31 0.871839052753 K -32 0.871710852838 S -33 0.861747631805 R -34 0.85285219411 N -35 0.866677523824 L -36 0.891066600051 T -40 0.897216931424 C -41 0.893198054979 K -42 0.893632634596 P -43 0.898780065475 V -44 0.884167666489 N -45 0.860115678726 T -46 0.845583523533 F -47 0.854723008671 V -48 0.872034154061 H -49 0.872675032401 E -50 0.851243596774 S -51 0.853672245696 L -52 0.8669088669 A -53 0.899266620759 D -54 0.903850440988 V -55 0.908359345304 Q -56 0.911150059695 A -57 0.918364221385 V -58 0.915449147883 C -59 0.845513499723 S -60 0.801515748949 Q -61 0.765641932199 K -62 0.772780073336 N -63 0.709282375828 V -64 0.545098548531 A -66 0.398124835055 K -67 0.414586609419 N -68 0.427390492918 G -69 0.44778884105 Q -70 0.534949475129 T -71 0.664834042713 N -73 0.882778107603 Y -74 0.901979929842 Q -75 0.879591966183 S -76 0.855490938864 Y -77 0.838461462931 S -78 0.830945218046 T -79 0.842426393869 M -80 0.85996872433 S -81 0.886200263838 I -82 0.900762241362 T -83 0.911170625501 D -84 0.920808130382 C -85 0.891687767545 R -86 0.815966799341 E -87 0.734654265344 T -88 0.672881486241 G -95 0.894052652091 C -96 0.862995640329 A -97 0.848808752917 Y -98 0.850289055605 K -99 0.869556154879 T -100 0.87609037406 T -101 0.878673177353 Q -102 0.876897316804 A -103 0.865255169156 N -104 0.864617114888 K -105 0.864634729827 H -106 0.892337812467 I -107 0.907810810278 I -108 0.925218534132 V -109 0.909571084794 A -110 0.875375917551 C -111 0.787491512637 E -112 0.752930565614 G -113 0.73714084192 N -114 0.782822637471 P -115 0.788261666444 Y -116 0.809695217005 V -117 0.820526260735 P -118 0.850577133583 V -119 0.856327067886 H -120 0.852779260619 F -121 0.839027067886 D -122 0.832443566319 A -123 0.834800052657 S -124 0.840155280372 V - -pH -4.60 diff --git a/train_model/shifts/4035.tab b/train_model/shifts/4035.tab deleted file mode 100644 index 6a93ce6..0000000 --- a/train_model/shifts/4035.tab +++ /dev/null @@ -1,505 +0,0 @@ -REMARK 24 S HN 7.820 43.080 26.254 -REMARK 24 S HA 4.420 43.080 26.254 -REMARK 24 S CA 61.320 43.080 26.254 -REMARK 24 S CB 62.420 43.080 26.254 -REMARK 24 S N 116.120 43.080 26.254 -REMARK 41 C CA 62.230 51.313 26.254 -REMARK 42 T HN 8.390 74.043 26.254 -REMARK 42 T HA 4.430 74.043 26.254 -REMARK 42 T CA 62.430 74.043 26.254 -REMARK 42 T CB 69.580 74.043 26.254 -REMARK 42 T N 130.440 74.043 26.254 -REMARK 43 D HN 8.290 91.723 26.254 -REMARK 43 D HA 4.650 91.723 26.254 -REMARK 43 D CA 53.890 91.723 26.254 -REMARK 43 D CB 40.950 91.723 26.254 -REMARK 43 D N 120.420 91.723 26.254 -REMARK 44 G HN 8.190 94.417 26.254 -REMARK 44 G HA2 3.950 94.417 26.254 -REMARK 44 G HA3 3.840 94.417 26.254 -REMARK 44 G CA 45.350 94.417 26.254 -REMARK 44 G N 108.520 94.417 26.254 -REMARK 45 K HN 8.050 90.100 26.254 -REMARK 45 K HA 4.260 90.100 26.254 -REMARK 45 K CA 56.370 90.100 26.254 -REMARK 45 K CB 32.410 90.100 26.254 -REMARK 45 K CG 23.000 90.100 26.254 -REMARK 45 K N 120.080 90.100 26.254 -REMARK 46 H HN 8.170 72.303 26.254 -REMARK 46 H HA 4.670 72.303 26.254 -REMARK 46 H CA 56.090 72.303 26.254 -REMARK 46 H CB 29.930 72.303 26.254 -REMARK 46 H N 118.870 72.303 26.254 -REMARK 47 K HA 4.230 60.140 26.254 -REMARK 47 K CA 56.640 60.140 26.254 -REMARK 47 K CB 32.680 60.140 26.254 -REMARK 47 K CG 23.000 60.140 26.254 -REMARK 48 N HN 8.000 46.953 26.254 -REMARK 48 N HA 4.710 46.953 26.254 -REMARK 48 N CA 52.790 46.953 26.254 -REMARK 48 N CB 39.570 46.953 26.254 -REMARK 48 N N 117.000 46.953 26.254 - -DATA SEQUENCE MATTPIIHLK GDANILKCLR YRLSKYKQLY EQVSSTWHWT CTDGKHKNAI -DATA SEQUENCE VTLTYISTSQ RDDFLNTVKI PNTVSVSTGY MTI - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M HA 4.140 - 1 M CA 55.260 - 1 M CB 31.030 - 1 M CG 33.510 - 2 A HA 4.260 - 2 A CA 51.680 - 2 A CB 19.470 - 3 T HN 8.470 - 3 T HA 4.850 - 3 T CA 62.000 - 3 T CB 70.140 - 3 T N 115.690 - 4 T HN 9.040 - 4 T HA 5.060 - 4 T CA 59.950 - 4 T CB 72.060 - 4 T N 123.610 - 5 P HA 4.610 - 5 P CA 62.700 - 5 P CB 31.580 - 6 I HN 8.290 - 6 I HA 5.940 - 6 I CA 58.850 - 6 I CB 44.530 - 6 I N 114.030 - 7 I HN 8.770 - 7 I HA 4.890 - 7 I CA 61.050 - 7 I CB 42.870 - 7 I N 118.760 - 8 H HN 8.670 - 8 H HA 5.650 - 8 H CA 53.890 - 8 H CB 33.790 - 8 H N 120.080 - 9 L HN 9.440 - 9 L HA 5.150 - 9 L CA 52.510 - 9 L CB 43.150 - 9 L CG 26.080 - 9 L N 124.050 - 10 K HN 8.570 - 10 K HA 5.540 - 10 K CA 54.160 - 10 K CB 35.440 - 10 K CG 25.250 - 10 K N 119.640 - 11 G HN 8.480 - 11 G HA2 4.150 - 11 G HA3 4.020 - 11 G CA 44.800 - 11 G N 109.730 - 12 D HN 8.650 - 12 D HA 4.540 - 12 D CA 54.290 - 12 D CB 42.740 - 12 D N 121.520 - 13 A HN 9.030 - 13 A HA 3.740 - 13 A CA 56.090 - 13 A CB 18.640 - 13 A N 127.020 - 14 N HN 8.760 - 14 N HA 4.540 - 14 N CA 56.370 - 14 N CB 37.640 - 14 N N 116.340 - 15 I HN 7.680 - 15 I HA 3.860 - 15 I CA 63.800 - 15 I CB 37.090 - 15 I N 122.730 - 16 L HN 8.210 - 16 L HA 3.830 - 16 L CA 57.740 - 16 L CB 40.950 - 16 L CG 26.350 - 16 L N 119.750 - 17 K HN 7.950 - 17 K HA 3.890 - 17 K CA 59.950 - 17 K CB 32.130 - 17 K CG 24.970 - 17 K N 119.310 - 18 C HN 7.390 - 18 C HA 4.300 - 18 C CA 62.150 - 18 C CB 26.350 - 18 C N 117.220 - 19 L HN 8.250 - 19 L HA 4.180 - 19 L CA 57.470 - 19 L CB 42.050 - 19 L CG 27.180 - 19 L N 121.520 - 20 R HN 8.530 - 20 R HA 3.790 - 20 R CA 60.220 - 20 R CB 29.380 - 20 R CG 28.000 - 20 R N 118.650 - 21 Y HN 7.540 - 21 Y HA 4.490 - 21 Y CA 60.770 - 21 Y CB 37.370 - 21 Y N 117.550 - 22 R HN 7.820 - 22 R HA 4.210 - 22 R CA 58.570 - 22 R CB 30.210 - 22 R CG 27.450 - 22 R N 119.860 - 23 L HN 8.310 - 23 L HA 4.340 - 23 L CA 57.190 - 23 L CB 40.670 - 23 L CG 25.800 - 23 L N 116.120 - 25 K HN 7.320 - 25 K HA 4.240 - 25 K CA 57.190 - 25 K CB 31.860 - 25 K CG 24.420 - 25 K N 119.530 - 26 Y HN 7.960 - 26 Y HA 5.030 - 26 Y CA 56.370 - 26 Y CB 38.190 - 26 Y N 118.980 - 27 K HN 7.240 - 27 K HA 3.660 - 27 K CA 58.290 - 27 K CB 31.860 - 27 K CG 23.870 - 27 K N 117.990 - 28 Q HN 8.820 - 28 Q HA 4.380 - 28 Q CA 56.920 - 28 Q CB 27.450 - 28 Q CG 33.790 - 28 Q N 115.240 - 29 L HN 8.560 - 29 L HA 4.670 - 29 L CA 54.440 - 29 L CB 43.700 - 29 L N 118.980 - 30 Y HN 7.160 - 30 Y HA 4.540 - 30 Y CA 55.990 - 30 Y CB 39.560 - 30 Y N 111.500 - 31 E HN 8.640 - 31 E HA 4.440 - 31 E CA 56.920 - 31 E CB 28.830 - 31 E CG 36.540 - 31 E N 118.650 - 32 Q HN 7.430 - 32 Q HA 4.790 - 32 Q CA 53.890 - 32 Q CB 33.090 - 32 Q CG 33.790 - 32 Q N 115.790 - 33 V HN 8.980 - 33 V HA 5.530 - 33 V CA 59.120 - 33 V CB 34.610 - 33 V N 117.000 - 34 S HN 9.720 - 34 S HA 5.230 - 34 S CA 59.120 - 34 S CB 67.110 - 34 S N 127.350 - 35 S HN 8.730 - 35 S HA 4.350 - 35 S CA 58.470 - 35 S CB 63.210 - 35 S N 113.260 - 36 T HN 8.980 - 36 T HA 4.700 - 36 T CA 62.980 - 36 T CB 68.480 - 36 T N 118.650 - 37 W HN 9.680 - 37 W HA 4.780 - 37 W CA 54.990 - 37 W CB 31.310 - 37 W N 130.000 - 38 H HN 8.020 - 38 H HA 4.210 - 38 H CA 54.440 - 38 H CB 31.580 - 38 H N 110.620 - 39 W HN 8.500 - 39 W HA 5.220 - 39 W CA 55.990 - 39 W CB 29.920 - 39 W N 120.310 - 40 T HN 9.070 - 40 T HA 4.610 - 40 T CA 63.800 - 40 T CB 69.580 - 40 T N 117.330 - 49 A HN 8.230 - 49 A HA 4.530 - 49 A CA 50.860 - 49 A CB 20.570 - 49 A N 124.270 - 50 I HN 8.460 - 50 I HA 4.730 - 50 I CA 60.220 - 50 I CB 40.670 - 50 I N 119.090 - 51 V HN 8.460 - 51 V HA 3.930 - 51 V CA 61.870 - 51 V CB 36.150 - 51 V N 122.070 - 52 T HN 9.200 - 52 T HA 5.500 - 52 T CA 61.600 - 52 T CB 70.690 - 52 T N 125.150 - 53 L HN 9.170 - 53 L HA 5.500 - 53 L CA 54.990 - 53 L CB 45.350 - 53 L CG 29.380 - 53 L N 126.910 - 54 T HN 8.440 - 54 T HA 5.110 - 54 T CA 58.570 - 54 T CB 70.690 - 54 T N 108.410 - 55 Y HN 7.330 - 55 Y HA 4.820 - 55 Y CA 57.190 - 55 Y CB 42.870 - 55 Y N 114.580 - 56 I HN 9.350 - 56 I HA 4.260 - 56 I CA 61.320 - 56 I CB 39.020 - 56 I N 117.990 - 57 S HN 7.490 - 57 S HA 4.900 - 57 S CA 56.090 - 57 S CB 65.730 - 57 S N 110.060 - 58 T HA 3.800 - 58 T CA 65.450 - 58 T CB 67.380 - 59 S HN 7.970 - 59 S HA 4.370 - 59 S CA 61.320 - 59 S CB 62.150 - 59 S N 118.210 - 60 Q HN 7.960 - 60 Q HA 4.220 - 60 Q CA 58.760 - 60 Q CB 29.450 - 60 Q N 123.940 - 61 R HN 7.190 - 61 R HA 3.130 - 61 R CA 59.390 - 61 R N 118.320 - 62 D HN 8.290 - 62 D HA 4.370 - 62 D CA 57.470 - 62 D CB 39.570 - 62 D N 119.750 - 63 D HN 8.170 - 63 D HA 4.500 - 63 D CA 57.470 - 63 D CB 40.120 - 63 D N 121.630 - 64 F HN 9.020 - 64 F HA 4.050 - 64 F CA 62.430 - 64 F CB 37.640 - 64 F N 123.060 - 65 L HN 8.550 - 65 L HA 4.140 - 65 L CA 56.920 - 65 L CB 41.500 - 65 L CG 27.450 - 65 L N 119.420 - 66 N HN 8.100 - 66 N HA 4.700 - 66 N CA 54.160 - 66 N CB 39.290 - 66 N N 115.350 - 67 T HN 7.600 - 67 T HA 4.140 - 67 T CA 64.900 - 67 T CB 70.140 - 67 T N 114.910 - 68 V HN 7.920 - 68 V HA 3.120 - 68 V CA 62.980 - 68 V CB 31.030 - 68 V N 121.630 - 69 K HN 7.960 - 69 K HA 4.220 - 69 K CA 55.260 - 69 K CB 31.030 - 69 K CG 24.420 - 69 K N 125.700 - 70 I HN 8.540 - 70 I HA 4.370 - 70 I CA 56.640 - 70 I CB 38.740 - 70 I N 128.010 - 71 P HA 4.530 - 71 P CA 62.700 - 71 P CB 32.680 - 71 P CG 27.180 - 72 N HN 8.130 - 72 N HA 4.580 - 72 N CA 54.990 - 72 N CB 37.370 - 72 N N 126.690 - 73 T HN 7.280 - 73 T HA 4.180 - 73 T CA 61.320 - 73 T CB 68.390 - 73 T N 107.200 - 74 V HN 7.850 - 74 V HA 4.590 - 74 V CA 60.770 - 74 V CB 33.790 - 74 V N 123.940 - 75 S HN 9.010 - 75 S HA 4.780 - 75 S CA 56.920 - 75 S CB 64.350 - 75 S N 120.750 - 76 V HN 8.660 - 76 V HA 4.730 - 76 V CA 61.600 - 76 V CB 34.060 - 76 V N 124.710 - 77 S HN 8.850 - 77 S HA 5.110 - 77 S CA 56.640 - 77 S CB 65.180 - 77 S N 122.730 - 78 T HN 8.620 - 78 T HA 4.850 - 78 T CA 59.670 - 78 T CB 70.140 - 78 T N 114.360 - 79 G HN 7.500 - 79 G HA2 4.340 - 79 G HA3 4.160 - 79 G CA 45.900 - 79 G N 107.750 - 80 Y HN 8.960 - 80 Y HA 5.460 - 80 Y CA 56.920 - 80 Y CB 43.150 - 80 Y N 119.860 - 81 M HN 9.180 - 81 M HA 5.360 - 81 M CA 54.990 - 81 M CB 37.920 - 81 M CG 31.030 - 81 M N 119.200 - 82 T HN 8.940 - 82 T HA 5.160 - 82 T CA 62.150 - 82 T CB 70.410 - 82 T N 122.840 - 83 I HN 8.310 - 83 I HA 4.330 - 83 I CA 62.430 - 83 I CB 39.850 - 83 I N 130.440 - -S2 -1 0.74228844349 M -2 0.759237088749 A -3 0.78692600177 T -4 0.844758062739 T -5 0.889470008264 P -6 0.9290809158 I -7 0.924894768124 I -8 0.924056226274 H -9 0.904347435823 L -10 0.885292312293 K -11 0.852549592503 G -12 0.84824885272 D -13 0.852074698964 A -14 0.866240213171 N -15 0.871980072408 I -16 0.882612933307 L -17 0.885411158885 K -18 0.884929498107 C -19 0.872434757184 L -20 0.868725991066 R -21 0.849376272357 Y -22 0.828546854253 R -23 0.798083014545 L -25 0.797825696521 K -26 0.826795667909 Y -27 0.848875284529 K -28 0.845623501479 Q -29 0.832365669593 L -30 0.835846130483 Y -31 0.860283757748 E -32 0.89729812136 Q -33 0.914016907915 V -34 0.888025689581 S -35 0.855750794174 S -36 0.844509346068 T -37 0.85688031617 W -38 0.865507683467 H -39 0.857711522058 W -40 0.842962912873 T -49 0.822019888484 A -50 0.835375487811 I -51 0.854400726524 V -52 0.890344722546 T -53 0.906234323613 L -54 0.90230647461 T -55 0.884438142492 Y -56 0.877369593101 I -57 0.884675252848 S -58 0.886358595767 T -59 0.885394851259 S -60 0.887965306966 Q -61 0.905086280691 R -62 0.914768205428 D -63 0.909010249175 D -64 0.881487805244 F -65 0.835702741566 L -66 0.812340093307 N -67 0.807282622822 T -68 0.823513104188 V -69 0.815641170006 K -70 0.817604403184 I -71 0.810392143126 P -72 0.825163557104 N -73 0.820509674068 T -74 0.832059800425 V -75 0.836689416348 S -76 0.852696632236 V -77 0.85377832166 S -78 0.85602147314 T -79 0.859374409017 G -80 0.879481527222 Y -81 0.884342523533 M -82 0.871692240703 T -83 0.855886503562 I - -pH -6.50 diff --git a/train_model/shifts/4038.tab b/train_model/shifts/4038.tab deleted file mode 100644 index c4fb117..0000000 --- a/train_model/shifts/4038.tab +++ /dev/null @@ -1,1064 +0,0 @@ -REMARK 1 G CA 43.310 40.190 11.348 -REMARK 1 G HA2 3.730 40.190 11.348 -REMARK 1 G HA3 3.860 40.190 11.348 -REMARK 2 L C 177.470 30.547 11.348 -REMARK 2 L CA 54.870 30.547 11.348 -REMARK 2 L CB 44.220 30.547 11.348 -REMARK 2 L CG 27.820 30.547 11.348 -REMARK 2 L HN 8.780 30.547 11.348 -REMARK 2 L HA 4.590 30.547 11.348 -REMARK 2 L N 122.500 30.547 11.348 -REMARK 3 S C 174.770 18.897 11.348 -REMARK 3 S CA 56.830 18.897 11.348 -REMARK 3 S CB 65.560 18.897 11.348 -REMARK 3 S HN 9.060 18.897 11.348 -REMARK 3 S HA 4.540 18.897 11.348 -REMARK 3 S N 119.670 18.897 11.348 -REMARK 20 S C 174.040 19.120 11.348 -REMARK 20 S CA 57.720 19.120 11.348 -REMARK 20 S CB 64.010 19.120 11.348 -REMARK 20 S HN 9.240 19.120 11.348 -REMARK 20 S HA 4.710 19.120 11.348 -REMARK 20 S N 121.040 19.120 11.348 -REMARK 95 N C 176.450 20.360 11.348 -REMARK 95 N CA 53.090 20.360 11.348 -REMARK 95 N CB 37.540 20.360 11.348 -REMARK 95 N HN 8.840 20.360 11.348 -REMARK 95 N HA 4.670 20.360 11.348 -REMARK 95 N N 125.200 20.360 11.348 -REMARK 96 K C 175.630 22.010 11.348 -REMARK 96 K CA 58.840 22.010 11.348 -REMARK 96 K CB 29.240 22.010 11.348 -REMARK 96 K CG 25.540 22.010 11.348 -REMARK 96 K HN 8.860 22.010 11.348 -REMARK 96 K HA 3.960 22.010 11.348 -REMARK 96 K N 114.080 22.010 11.348 -REMARK 116 H C 176.420 18.653 11.348 -REMARK 116 H CA 57.220 18.653 11.348 -REMARK 116 H CB 28.710 18.653 11.348 -REMARK 116 H HN 8.130 18.653 11.348 -REMARK 116 H HA 4.440 18.653 11.348 -REMARK 116 H N 117.940 18.653 11.348 -REMARK 120 G C 175.130 20.377 11.348 -REMARK 120 G CA 46.140 20.377 11.348 -REMARK 120 G HN 9.030 20.377 11.348 -REMARK 120 G HA2 3.840 20.377 11.348 -REMARK 120 G HA3 3.840 20.377 11.348 -REMARK 120 G N 114.030 20.377 11.348 -REMARK 123 N C 174.430 18.960 11.348 -REMARK 123 N CA 51.450 18.960 11.348 -REMARK 123 N CB 38.010 18.960 11.348 -REMARK 123 N HN 7.190 18.960 11.348 -REMARK 123 N HA 4.680 18.960 11.348 -REMARK 123 N N 121.530 18.960 11.348 - -DATA SEQUENCE GLSAAQRQVV ASTWKDIAGS DNGAGVGKEC FTKFLSAHHD MAAVFGFSGA -DATA SEQUENCE SDPGVADLGA KVLAQIGVAV SHLGDEGKMV AEMKAVGVRH KGYGNKHIKA -DATA SEQUENCE EYFEPLGASL LSAMEHRIGG KMNAAAKDAW AAAYADISGA LISGLQS - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 4 A C 180.360 - 4 A CA 56.100 - 4 A CB 17.690 - 4 A HN 9.070 - 4 A HA 3.920 - 4 A N 124.370 - 5 A C 180.830 - 5 A CA 55.160 - 5 A CB 18.460 - 5 A HN 8.480 - 5 A HA 4.110 - 5 A N 120.300 - 6 Q C 178.360 - 6 Q CA 59.020 - 6 Q CB 29.600 - 6 Q CG 34.340 - 6 Q HN 7.770 - 6 Q HA 3.880 - 6 Q N 117.520 - 7 R C 178.110 - 7 R CA 60.500 - 7 R CB 29.650 - 7 R CG 29.020 - 7 R HN 8.660 - 7 R HA 3.580 - 7 R N 118.310 - 8 Q C 178.650 - 8 Q CA 59.110 - 8 Q CB 28.430 - 8 Q CG 33.520 - 8 Q HN 7.810 - 8 Q HA 4.080 - 8 Q N 118.150 - 9 V C 179.480 - 9 V CA 65.500 - 9 V CB 31.660 - 9 V HN 7.590 - 9 V HA 3.950 - 9 V N 120.670 - 10 V C 176.340 - 10 V CA 66.740 - 10 V CB 30.700 - 10 V HN 8.110 - 10 V HA 3.030 - 10 V N 124.340 - 11 A C 180.560 - 11 A CA 55.420 - 11 A CB 18.020 - 11 A HN 8.150 - 11 A HA 4.080 - 11 A N 120.020 - 12 S C 177.840 - 12 S CA 61.150 - 12 S CB 62.880 - 12 S HN 8.290 - 12 S HA 4.380 - 12 S N 112.120 - 13 T C 178.240 - 13 T CA 64.280 - 13 T CB 71.090 - 13 T HN 8.380 - 13 T HA 4.690 - 13 T N 111.270 - 14 W C 175.650 - 14 W CA 60.520 - 14 W CB 30.180 - 14 W HN 9.010 - 14 W HA 4.790 - 14 W N 123.540 - 15 K C 179.140 - 15 K CA 60.060 - 15 K CB 31.710 - 15 K CG 29.110 - 15 K HN 7.350 - 15 K HA 3.750 - 15 K N 114.350 - 16 D C 177.050 - 16 D CA 56.880 - 16 D CB 41.620 - 16 D HA 4.400 - 16 D N 117.230 - 17 I C 175.800 - 17 I CA 64.590 - 17 I CB 38.130 - 17 I HN 8.070 - 17 I HA 2.940 - 17 I N 123.210 - 18 A C 178.890 - 18 A CA 52.740 - 18 A CB 17.370 - 18 A HN 8.390 - 18 A HA 3.060 - 18 A N 120.390 - 19 G C 175.740 - 19 G CA 46.720 - 19 G HN 6.820 - 19 G HA2 3.700 - 19 G HA3 3.700 - 19 G N 99.830 - 21 D C 176.440 - 21 D CA 52.780 - 21 D CB 41.260 - 21 D HN 8.680 - 21 D HA 4.850 - 21 D N 122.760 - 22 N C 174.980 - 22 N CA 54.240 - 22 N CB 38.190 - 22 N HN 9.130 - 22 N HA 4.340 - 22 N N 124.400 - 23 G C 175.060 - 23 G CA 44.930 - 23 G HN 9.060 - 23 G HA2 3.420 - 23 G HA3 3.760 - 23 G N 104.710 - 24 A C 181.210 - 24 A CA 57.700 - 24 A CB 17.930 - 24 A HN 8.050 - 24 A HA 3.640 - 24 A N 127.870 - 25 G C 176.840 - 25 G CA 46.910 - 25 G HN 9.290 - 25 G HA2 3.690 - 25 G HA3 3.690 - 25 G N 105.920 - 26 V C 178.020 - 26 V CA 63.990 - 26 V CB 31.150 - 26 V HN 6.800 - 26 V HA 3.920 - 26 V N 122.900 - 27 G C 176.890 - 27 G CA 47.770 - 27 G HN 7.820 - 27 G HA2 3.260 - 27 G HA3 3.390 - 27 G N 106.960 - 28 K C 178.270 - 28 K CA 57.550 - 28 K CB 31.360 - 28 K CG 24.180 - 28 K HN 8.350 - 28 K HA 3.830 - 28 K N 122.080 - 29 E C 176.480 - 29 E CA 59.810 - 29 E CB 29.090 - 29 E CG 35.710 - 29 E HN 7.650 - 29 E HA 3.890 - 29 E N 121.530 - 30 C C 175.630 - 30 C CA 60.810 - 30 C CB 26.650 - 30 C HN 8.370 - 30 C HA 3.680 - 30 C N 116.150 - 31 F C 177.080 - 31 F CA 62.820 - 31 F CB 38.790 - 31 F HN 7.870 - 31 F HA 3.600 - 31 F N 114.250 - 32 T C 175.050 - 32 T CA 67.370 - 32 T CB 68.840 - 32 T HN 8.040 - 32 T HA 4.110 - 32 T N 116.330 - 33 K C 179.600 - 33 K CA 59.690 - 33 K CB 31.380 - 33 K CG 26.040 - 33 K HN 8.350 - 33 K HA 3.890 - 33 K N 122.110 - 34 F C 177.340 - 34 F CA 60.070 - 34 F CB 39.840 - 34 F HN 8.490 - 34 F HA 4.450 - 34 F N 121.210 - 35 L C 178.880 - 35 L CA 57.140 - 35 L CB 41.160 - 35 L CG 28.250 - 35 L HN 8.050 - 35 L HA 3.790 - 35 L N 116.860 - 36 S C 174.830 - 36 S CA 61.190 - 36 S CB 62.530 - 36 S HN 7.910 - 36 S HA 4.160 - 36 S N 114.890 - 37 A C 177.070 - 37 A CA 52.840 - 37 A CB 19.590 - 37 A HN 7.440 - 37 A HA 4.130 - 37 A N 120.010 - 38 H C 174.520 - 38 H CA 52.960 - 38 H CB 28.160 - 38 H HN 7.400 - 38 H HA 4.800 - 38 H N 116.560 - 39 H C 177.030 - 39 H CA 58.700 - 39 H CB 27.950 - 39 H HN 9.140 - 39 H HA 4.470 - 39 H N 122.060 - 40 D C 176.740 - 40 D CA 55.490 - 40 D CB 38.710 - 40 D HN 9.390 - 40 D HA 4.450 - 40 D N 118.020 - 41 M C 178.840 - 41 M CA 54.720 - 41 M CB 31.920 - 41 M CG 31.700 - 41 M HN 7.880 - 41 M HA 4.580 - 41 M N 115.840 - 42 A C 179.260 - 42 A CA 57.520 - 42 A CB 16.090 - 42 A HN 8.030 - 42 A HA 3.980 - 42 A N 124.770 - 43 A C 179.800 - 43 A CA 54.620 - 43 A CB 18.710 - 43 A HN 8.230 - 43 A HA 4.300 - 43 A N 118.270 - 44 V C 176.500 - 44 V CA 65.320 - 44 V CB 31.600 - 44 V HN 7.230 - 44 V HA 3.750 - 44 V N 118.350 - 45 F C 175.310 - 45 F CA 60.190 - 45 F CB 41.710 - 45 F HN 7.460 - 45 F HA 4.680 - 45 F N 112.500 - 46 G C 178.100 - 46 G CA 45.360 - 46 G HN 7.920 - 46 G HA2 3.770 - 46 G HA3 4.170 - 46 G N 104.420 - 47 F C 176.350 - 47 F CA 54.060 - 47 F CB 42.010 - 47 F HN 7.810 - 47 F HA 5.330 - 47 F N 118.140 - 48 S C 175.020 - 48 S CA 59.620 - 48 S CB 63.120 - 48 S HN 10.350 - 48 S HA 4.310 - 48 S N 117.160 - 49 G C 172.320 - 49 G CA 44.240 - 49 G HN 7.230 - 49 G HA2 3.640 - 49 G HA3 4.310 - 49 G N 106.440 - 50 A C 176.230 - 50 A CA 54.450 - 50 A CB 19.670 - 50 A HN 8.540 - 50 A HA 3.790 - 50 A N 120.410 - 51 S C 173.630 - 51 S CA 57.480 - 51 S CB 63.090 - 51 S HN 7.870 - 51 S HA 4.230 - 51 S N 108.120 - 52 D C 175.730 - 52 D CA 52.810 - 52 D CB 41.860 - 52 D HN 6.960 - 52 D HA 4.420 - 52 D N 125.550 - 53 P CA 64.460 - 53 P CB 31.710 - 53 P CG 27.540 - 53 P HA 4.150 - 54 G C 177.380 - 54 G CA 46.020 - 54 G HN 9.450 - 54 G HA2 3.840 - 54 G HA3 3.480 - 54 G N 106.150 - 55 V C 176.870 - 55 V CA 66.040 - 55 V CB 30.650 - 55 V HN 7.280 - 55 V HA 2.480 - 55 V N 122.410 - 56 A C 179.720 - 56 A CA 55.410 - 56 A CB 18.360 - 56 A HN 7.460 - 56 A HA 3.410 - 56 A N 120.000 - 57 D C 177.540 - 57 D CA 57.080 - 57 D CB 40.980 - 57 D HN 7.170 - 57 D HA 4.120 - 57 D N 117.830 - 58 L C 177.500 - 58 L CA 57.010 - 58 L CB 39.480 - 58 L CG 24.370 - 58 L HN 7.430 - 58 L HA 3.260 - 58 L N 119.990 - 59 G C 175.220 - 59 G CA 46.950 - 59 G HN 7.620 - 59 G HA2 2.540 - 59 G HA3 2.360 - 59 G N 103.760 - 60 A C 180.140 - 60 A CA 55.310 - 60 A CB 17.990 - 60 A HN 7.360 - 60 A HA 3.990 - 60 A N 121.640 - 61 K C 180.060 - 61 K CA 59.920 - 61 K CB 32.220 - 61 K CG 26.050 - 61 K HN 7.440 - 61 K HA 4.050 - 61 K N 120.390 - 62 V C 177.370 - 62 V CA 66.320 - 62 V CB 30.580 - 62 V HN 7.680 - 62 V HA 3.320 - 62 V N 120.850 - 63 L C 178.740 - 63 L CA 55.430 - 63 L CB 38.140 - 63 L CG 27.860 - 63 L HN 7.320 - 63 L HA 4.020 - 63 L N 122.560 - 64 A C 180.790 - 64 A CA 55.370 - 64 A CB 17.970 - 64 A HN 8.160 - 64 A HA 4.370 - 64 A N 120.190 - 65 Q C 178.800 - 65 Q CA 58.340 - 65 Q CB 29.080 - 65 Q CG 34.200 - 65 Q HN 8.080 - 65 Q HA 4.350 - 65 Q N 119.520 - 66 I C 176.750 - 66 I CA 65.670 - 66 I CB 36.620 - 66 I HN 8.870 - 66 I HA 3.820 - 66 I N 122.610 - 67 G C 176.720 - 67 G CA 48.250 - 67 G HN 8.350 - 67 G HA2 2.370 - 67 G HA3 3.700 - 67 G N 108.140 - 68 V C 178.950 - 68 V CA 66.080 - 68 V CB 31.380 - 68 V HN 7.710 - 68 V HA 3.390 - 68 V N 123.840 - 69 A C 180.260 - 69 A CA 56.370 - 69 A CB 17.980 - 69 A HN 8.380 - 69 A HA 4.050 - 69 A N 124.700 - 70 V C 179.200 - 70 V CA 65.860 - 70 V CB 30.900 - 70 V HN 8.820 - 70 V HA 3.320 - 70 V N 116.130 - 71 S C 174.810 - 71 S CA 61.160 - 71 S CB 62.660 - 71 S HN 7.690 - 71 S HA 4.230 - 71 S N 117.270 - 72 H C 175.280 - 72 H CA 53.690 - 72 H CB 29.480 - 72 H HN 7.580 - 72 H HA 5.190 - 72 H N 119.720 - 73 L C 177.420 - 73 L CA 57.960 - 73 L CB 42.060 - 73 L CG 26.180 - 73 L HN 7.440 - 73 L HA 3.930 - 73 L N 120.000 - 74 G C 173.090 - 74 G CA 45.120 - 74 G HN 8.610 - 74 G HA2 3.670 - 74 G HA3 3.920 - 74 G N 104.730 - 75 D C 174.360 - 75 D CA 52.380 - 75 D CB 42.430 - 75 D HN 7.770 - 75 D HA 4.790 - 75 D N 121.960 - 76 E C 177.680 - 76 E CA 60.180 - 76 E CB 29.240 - 76 E CG 35.710 - 76 E HN 8.610 - 76 E HA 3.900 - 76 E N 123.400 - 77 G C 176.840 - 77 G CA 46.990 - 77 G HN 8.700 - 77 G HA2 1.670 - 77 G HA3 4.000 - 77 G N 105.200 - 78 K C 178.060 - 78 K CA 57.930 - 78 K CB 32.270 - 78 K CG 24.430 - 78 K HN 7.550 - 78 K HA 4.000 - 78 K N 123.830 - 79 M C 178.780 - 79 M CA 59.660 - 79 M CB 31.270 - 79 M CG 32.530 - 79 M HN 7.930 - 79 M HA 4.290 - 79 M N 120.340 - 80 V C 177.840 - 80 V CA 66.570 - 80 V CB 31.810 - 80 V HN 8.890 - 80 V HA 3.320 - 80 V N 118.550 - 81 A C 181.430 - 81 A CA 55.650 - 81 A CB 17.990 - 81 A HN 7.650 - 81 A HA 3.960 - 81 A N 121.200 - 82 E C 179.610 - 82 E CA 58.540 - 82 E CB 28.880 - 82 E CG 35.070 - 82 E HN 8.140 - 82 E HA 4.160 - 82 E N 118.880 - 83 M C 179.220 - 83 M CA 55.430 - 83 M CB 29.620 - 83 M CG 31.430 - 83 M HN 8.330 - 83 M HA 4.500 - 83 M N 119.200 - 84 K C 178.780 - 84 K CA 60.550 - 84 K CB 32.300 - 84 K CG 25.930 - 84 K HN 9.120 - 84 K HA 3.830 - 84 K N 124.280 - 85 A C 180.630 - 85 A CA 55.460 - 85 A CB 17.200 - 85 A HN 7.210 - 85 A HA 3.890 - 85 A N 120.150 - 86 V C 179.670 - 86 V CA 65.480 - 86 V CB 31.170 - 86 V HN 7.240 - 86 V HA 3.100 - 86 V N 118.980 - 87 G C 174.740 - 87 G CA 48.270 - 87 G HN 8.150 - 87 G HA2 4.190 - 87 G HA3 2.400 - 87 G N 112.390 - 88 V C 180.350 - 88 V CA 66.100 - 88 V CB 31.440 - 88 V HN 8.090 - 88 V HA 2.940 - 88 V N 121.810 - 89 R C 177.420 - 89 R CA 60.260 - 89 R CB 29.450 - 89 R CG 29.460 - 89 R HN 6.940 - 89 R HA 3.300 - 89 R N 118.540 - 90 H C 175.880 - 90 H CA 58.270 - 90 H CB 27.280 - 90 H HN 6.460 - 90 H HA 2.190 - 90 H N 112.990 - 91 K C 177.150 - 91 K CA 59.990 - 91 K CB 32.960 - 91 K HN 6.920 - 91 K HA 3.500 - 91 K N 119.820 - 92 G C 173.940 - 92 G CA 44.130 - 92 G HN 6.540 - 92 G HA2 3.430 - 92 G HA3 4.210 - 92 G N 100.660 - 93 Y C 176.190 - 93 Y CA 52.450 - 93 Y CB 38.640 - 93 Y HN 6.540 - 93 Y HA 5.200 - 93 Y N 120.660 - 94 G C 175.740 - 94 G CA 46.720 - 94 G HN 9.360 - 94 G HA2 3.770 - 94 G HA3 4.720 - 94 G N 108.750 - 97 H C 174.650 - 97 H CA 54.050 - 97 H CB 28.730 - 97 H HN 8.610 - 97 H HA 4.930 - 97 H N 118.800 - 98 I C 174.520 - 98 I CA 65.310 - 98 I CB 37.180 - 98 I HN 8.560 - 98 I HA 3.640 - 98 I N 123.340 - 99 K C 176.510 - 99 K CA 54.720 - 99 K CB 34.560 - 99 K CG 24.770 - 99 K HN 6.150 - 99 K HA 4.420 - 99 K N 126.420 - 100 A C 180.560 - 100 A CA 55.240 - 100 A CB 18.630 - 100 A HN 8.910 - 100 A HA 3.950 - 100 A N 124.280 - 101 E C 178.010 - 101 E CA 59.530 - 101 E CB 29.100 - 101 E CG 36.300 - 101 E HN 9.490 - 101 E HA 4.330 - 101 E N 116.340 - 102 Y C 176.930 - 102 Y CA 56.010 - 102 Y CB 37.520 - 102 Y HN 7.720 - 102 Y HA 5.020 - 102 Y N 117.840 - 103 F C 179.090 - 103 F CA 62.130 - 103 F CB 38.460 - 103 F HN 8.330 - 103 F HA 4.520 - 103 F N 114.520 - 104 E C 176.160 - 104 E CA 61.150 - 104 E CB 26.960 - 104 E CG 35.680 - 104 E HN 8.740 - 104 E HA 4.700 - 104 E N 124.290 - 105 P C 178.920 - 105 P CA 65.010 - 105 P CB 30.240 - 105 P CG 27.930 - 105 P HA 4.630 - 106 L C 177.500 - 106 L CA 58.010 - 106 L CB 40.690 - 106 L CG 27.080 - 106 L HN 6.690 - 106 L HA 3.150 - 106 L N 120.500 - 107 G C 174.880 - 107 G CA 46.840 - 107 G HN 7.670 - 107 G HA2 2.490 - 107 G HA3 3.450 - 107 G N 106.820 - 108 A C 181.160 - 108 A CA 55.300 - 108 A CB 17.950 - 108 A HN 7.200 - 108 A HA 4.070 - 108 A N 122.070 - 109 S C 176.680 - 109 S CA 61.790 - 109 S CB 63.180 - 109 S HN 7.480 - 109 S HA 4.160 - 109 S N 115.620 - 110 L C 177.530 - 110 L CA 58.620 - 110 L CB 41.000 - 110 L CG 26.740 - 110 L HN 8.420 - 110 L HA 3.550 - 110 L N 126.100 - 111 L C 180.500 - 111 L CA 59.020 - 111 L CB 40.740 - 111 L CG 29.360 - 111 L HN 8.280 - 111 L HA 3.810 - 111 L N 120.300 - 112 S C 176.670 - 112 S CA 61.200 - 112 S CB 62.460 - 112 S HN 7.640 - 112 S HA 4.160 - 112 S N 114.140 - 113 A C 180.690 - 113 A CA 55.220 - 113 A CB 18.590 - 113 A HN 7.820 - 113 A HA 4.100 - 113 A N 124.810 - 114 M C 177.230 - 114 M CA 60.820 - 114 M CB 31.640 - 114 M CG 33.930 - 114 M HN 8.480 - 114 M HA 3.540 - 114 M N 120.300 - 115 E C 177.790 - 115 E CA 59.510 - 115 E CB 29.270 - 115 E CG 36.330 - 115 E HN 7.970 - 115 E HA 3.670 - 115 E N 119.630 - 117 R C 177.230 - 117 R CA 59.080 - 117 R CB 30.600 - 117 R CG 27.160 - 117 R HN 7.190 - 117 R HA 4.070 - 117 R N 115.820 - 118 I C 176.910 - 118 I CA 61.090 - 118 I CB 38.060 - 118 I HN 7.770 - 118 I HA 4.520 - 118 I N 108.570 - 119 G C 176.350 - 119 G CA 47.200 - 119 G HN 8.690 - 119 G HA2 3.800 - 119 G HA3 3.800 - 119 G N 115.760 - 121 K C 178.040 - 121 K CA 58.250 - 121 K CB 32.660 - 121 K CG 26.250 - 121 K HN 7.450 - 121 K HA 4.140 - 121 K N 118.120 - 122 M C 173.600 - 122 M CA 53.460 - 122 M CB 29.690 - 122 M CG 34.030 - 122 M HN 8.420 - 122 M HA 4.660 - 122 M N 121.710 - 124 A C 180.160 - 124 A CA 56.530 - 124 A CB 17.990 - 124 A HN 8.560 - 124 A HA 3.980 - 124 A N 121.580 - 125 A C 181.000 - 125 A CA 55.040 - 125 A CB 18.050 - 125 A HN 8.240 - 125 A HA 4.230 - 125 A N 119.640 - 126 A C 178.970 - 126 A CA 55.730 - 126 A CB 18.960 - 126 A HN 8.260 - 126 A HA 4.310 - 126 A N 123.090 - 127 K C 179.090 - 127 K CA 60.700 - 127 K CB 32.020 - 127 K CG 27.420 - 127 K HN 8.920 - 127 K HA 4.060 - 127 K N 119.770 - 128 D C 178.400 - 128 D CA 57.470 - 128 D CB 41.630 - 128 D HN 8.030 - 128 D HA 4.410 - 128 D N 119.190 - 129 A C 179.000 - 129 A CA 55.740 - 129 A CB 19.130 - 129 A HN 8.200 - 129 A HA 3.890 - 129 A N 122.500 - 130 W C 179.250 - 130 W CA 61.460 - 130 W CB 28.990 - 130 W HN 9.040 - 130 W HA 4.270 - 130 W N 117.450 - 131 A C 181.200 - 131 A CA 57.840 - 131 A CB 17.720 - 131 A HN 8.530 - 131 A HA 4.310 - 131 A N 123.470 - 132 A C 180.220 - 132 A CA 55.040 - 132 A CB 18.050 - 132 A HN 7.740 - 132 A HA 4.230 - 132 A N 123.010 - 133 A C 179.480 - 133 A CA 55.610 - 133 A CB 17.860 - 133 A HN 9.040 - 133 A HA 3.950 - 133 A N 122.350 - 134 Y C 179.070 - 134 Y CA 63.000 - 134 Y CB 38.160 - 134 Y HN 9.650 - 134 Y HA 4.140 - 134 Y N 118.150 - 135 A C 179.850 - 135 A CA 56.290 - 135 A CB 17.620 - 135 A HN 8.530 - 135 A HA 3.960 - 135 A N 125.980 - 136 D C 178.770 - 136 D CA 57.070 - 136 D CB 39.670 - 136 D HN 7.930 - 136 D HA 4.400 - 136 D N 120.340 - 137 I C 177.540 - 137 I CA 65.690 - 137 I CB 39.740 - 137 I HN 8.840 - 137 I HA 3.630 - 137 I N 121.170 - 138 S C 176.030 - 138 S CA 61.390 - 138 S CB 62.410 - 138 S HN 8.930 - 138 S HA 3.810 - 138 S N 114.040 - 139 G C 176.290 - 139 G CA 46.900 - 139 G HN 8.020 - 139 G HA2 3.540 - 139 G HA3 3.870 - 139 G N 113.040 - 140 A C 178.900 - 140 A CA 54.770 - 140 A CB 19.920 - 140 A HN 7.410 - 140 A HA 4.040 - 140 A N 125.100 - 141 L C 180.230 - 141 L CA 59.740 - 141 L CB 42.510 - 141 L CG 27.200 - 141 L HN 7.190 - 141 L HA 3.620 - 141 L N 121.880 - 142 I C 176.570 - 142 I CA 65.270 - 142 I CB 37.720 - 142 I HN 8.740 - 142 I HA 2.750 - 142 I N 122.740 - 143 S C 177.250 - 143 S CA 61.170 - 143 S CB 62.220 - 143 S HN 7.710 - 143 S HA 4.030 - 143 S N 115.120 - 144 G C 175.590 - 144 G CA 46.850 - 144 G HN 7.570 - 144 G HA2 3.570 - 144 G HA3 4.130 - 144 G N 108.680 - 145 L C 178.150 - 145 L CA 57.560 - 145 L CB 43.070 - 145 L CG 25.910 - 145 L HN 8.050 - 145 L HA 3.480 - 145 L N 126.780 - 146 Q C 175.110 - 146 Q CA 55.630 - 146 Q CB 27.540 - 146 Q CG 34.170 - 146 Q HN 7.870 - 146 Q HA 4.160 - 146 Q N 115.300 - 147 S C 178.710 - 147 S CA 60.860 - 147 S CB 64.350 - 147 S HN 7.070 - 147 S HA 3.940 - 147 S N 120.790 - -S2 -4 0.89025661988 A -5 0.892891432939 A -6 0.898260471119 Q -7 0.902819416297 R -8 0.904089648617 Q -9 0.90338839119 V -10 0.901007871604 V -11 0.896701506249 A -12 0.882565315606 S -13 0.881854290472 T -14 0.883670780445 W -15 0.901485577235 K -16 0.904170376792 D -17 0.900537579536 I -18 0.881971339239 A -19 0.848947179519 G -21 0.774533143318 D -22 0.793089217472 N -23 0.832557375992 G -24 0.879612453275 A -25 0.882425150379 G -26 0.8787656028 V -27 0.877076977859 G -28 0.874002808521 K -29 0.888635301963 E -30 0.899246756486 C -31 0.915078084019 F -32 0.898175303357 T -33 0.881959576284 K -34 0.85249034755 F -35 0.834385537717 L -36 0.797322529584 S -37 0.795840999102 A -38 0.809963622771 H -39 0.850535409499 H -40 0.869987262266 D -41 0.87433379555 M -42 0.871317896259 A -43 0.859811590887 A -44 0.855375071396 V -45 0.859591720926 F -46 0.859416416238 G -47 0.849957965086 F -48 0.830364395124 S -49 0.827054989526 G -50 0.840713232673 A -51 0.857856361613 S -52 0.87418523131 D -53 0.881702838494 P -54 0.897472642122 G -55 0.915220986122 V -56 0.924025301312 A -57 0.927318687053 D -58 0.921115450768 L -59 0.921050071744 G -60 0.912648200443 A -61 0.902495196121 K -62 0.888985067579 V -63 0.869674457119 L -64 0.860452955143 A -65 0.864499053512 Q -66 0.889090956265 I -67 0.911702337794 G -68 0.92109629069 V -69 0.912476973572 A -70 0.8950778231 V -71 0.865131967012 S -72 0.833258080144 H -73 0.799355143993 L -74 0.786510344355 G -75 0.813853942878 D -76 0.856469975019 E -77 0.89651565366 G -78 0.897162263653 K -79 0.903521571031 M -80 0.905957519037 V -81 0.900450446936 A -82 0.885311394224 E -83 0.880272336567 M -84 0.895719529407 K -85 0.912125482359 A -86 0.923018234569 V -87 0.925098445591 G -88 0.936406976343 V -89 0.943409091541 R -90 0.941937545566 H -91 0.923082367841 K -92 0.901611946535 G -93 0.88457845885 Y -94 0.857757701636 G -97 0.803141668282 H -98 0.840993499947 I -99 0.855539677532 K -100 0.876530727764 A -101 0.885072710639 E -102 0.901800591136 Y -103 0.911266019251 F -104 0.917120516506 E -105 0.909462998007 P -106 0.906982360997 L -107 0.900600541875 G -108 0.896686332448 A -109 0.891634441425 S -110 0.889716760095 L -111 0.891323062789 L -112 0.891943876361 S -113 0.895882823139 A -114 0.902160389667 M -115 0.901698240644 E -117 0.866008659224 R -118 0.839778497221 I -119 0.820295337806 G -121 0.826606065917 K -122 0.850197818009 M -124 0.876280100598 A -125 0.868992629239 A -126 0.869571738601 A -127 0.881493150557 K -128 0.898186835764 D -129 0.905689318151 A -130 0.908889183529 W -131 0.90424939064 A -132 0.899806373941 A -133 0.898175930881 A -134 0.904816132294 Y -135 0.906101612185 A -136 0.906014498758 D -137 0.89356666248 I -138 0.878933024299 S -139 0.869873262015 G -140 0.879156589995 A -141 0.900177293939 L -142 0.904293207117 I -143 0.890743548086 S -144 0.86150328446 G -145 0.828377928167 L -146 0.803890061717 Q -147 0.790408503185 S - -pH -5.00 diff --git a/train_model/shifts/4047.tab b/train_model/shifts/4047.tab deleted file mode 100644 index 43c3440..0000000 --- a/train_model/shifts/4047.tab +++ /dev/null @@ -1,678 +0,0 @@ -REMARK 58 R HN 8.605 47.370 27.733 -REMARK 58 R HA 4.755 47.370 27.733 -REMARK 58 R C 174.257 47.370 27.733 -REMARK 58 R CA 54.610 47.370 27.733 -REMARK 58 R CB 32.910 47.370 27.733 -REMARK 58 R CG 24.500 47.370 27.733 -REMARK 58 R N 118.989 47.370 27.733 -REMARK 69 M HN 8.505 57.670 27.733 -REMARK 69 M HA 4.755 57.670 27.733 -REMARK 69 M C 173.857 57.670 27.733 -REMARK 69 M CA 54.110 57.670 27.733 -REMARK 69 M CB 35.410 57.670 27.733 -REMARK 69 M CG 29.100 57.670 27.733 -REMARK 69 M N 122.289 57.670 27.733 -REMARK 70 E HN 8.575 54.297 27.733 -REMARK 70 E HA 4.605 54.297 27.733 -REMARK 70 E C 175.257 54.297 27.733 -REMARK 70 E CA 55.810 54.297 27.733 -REMARK 70 E CB 30.710 54.297 27.733 -REMARK 70 E CG 33.900 54.297 27.733 -REMARK 70 E N 122.889 54.297 27.733 -REMARK 71 I HN 8.935 44.463 27.733 -REMARK 71 I HA 4.565 44.463 27.733 -REMARK 71 I C 177.357 44.463 27.733 -REMARK 71 I CA 58.010 44.463 27.733 -REMARK 71 I CB 38.410 44.463 27.733 -REMARK 71 I N 128.889 44.463 27.733 -REMARK 90 K HN 7.045 51.270 27.733 -REMARK 90 K HA 4.175 51.270 27.733 -REMARK 90 K C 181.057 51.270 27.733 -REMARK 90 K CA 58.510 51.270 27.733 -REMARK 90 K CB 33.210 51.270 27.733 -REMARK 90 K CG 22.600 51.270 27.733 -REMARK 90 K N 125.189 51.270 27.733 - -DATA SEQUENCE MNKTELINAV AETSGLSKKD ATKAVDAVFD SITEALRKGD KVQLIGFGNF -DATA SEQUENCE EVRERAARKG RNPQTGEEME IPASKVPAFK PGKALKDAVK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M HA 4.985 - 1 M C 171.657 - 1 M CA 54.710 - 1 M CB 30.510 - 1 M CG 33.910 - 2 N HN 8.885 - 2 N HA 5.855 - 2 N C 175.557 - 2 N CA 50.710 - 2 N CB 39.110 - 2 N CG 175.610 - 2 N N 128.489 - 3 K HN 8.615 - 3 K HA 3.865 - 3 K C 177.357 - 3 K CA 60.910 - 3 K CB 33.010 - 3 K CG 25.510 - 3 K N 118.889 - 4 T HN 7.895 - 4 T HA 3.905 - 4 T C 176.157 - 4 T CA 66.810 - 4 T CB 68.610 - 4 T N 115.489 - 5 E HN 8.345 - 5 E HA 4.105 - 5 E C 179.557 - 5 E CA 59.010 - 5 E CB 30.010 - 5 E CG 36.710 - 5 E N 121.489 - 6 L HN 8.635 - 6 L HA 4.355 - 6 L C 177.757 - 6 L CA 58.310 - 6 L CB 40.910 - 6 L CG 27.410 - 6 L N 123.989 - 7 I HN 8.605 - 7 I HA 3.355 - 7 I C 177.357 - 7 I CA 66.510 - 7 I CB 37.510 - 7 I N 120.389 - 8 N HN 8.015 - 8 N HA 4.385 - 8 N C 177.457 - 8 N CA 56.110 - 8 N CB 37.510 - 8 N CG 175.210 - 8 N N 117.989 - 9 A HN 8.135 - 9 A HA 4.295 - 9 A C 180.557 - 9 A CA 55.010 - 9 A CB 17.410 - 9 A N 124.189 - 10 V HN 8.885 - 10 V HA 3.425 - 10 V C 179.557 - 10 V CA 66.010 - 10 V CB 31.110 - 10 V N 120.589 - 11 A HN 8.995 - 11 A HA 3.835 - 11 A C 178.657 - 11 A CA 56.010 - 11 A CB 17.310 - 11 A N 127.089 - 12 E HN 8.055 - 12 E HA 4.045 - 12 E C 179.057 - 12 E CA 59.110 - 12 E CB 29.510 - 12 E CG 35.510 - 12 E N 116.589 - 13 T HN 8.145 - 13 T HA 4.155 - 13 T C 175.657 - 13 T CA 65.010 - 13 T CB 69.410 - 13 T N 112.289 - 14 S HN 8.245 - 14 S HA 4.375 - 14 S C 174.657 - 14 S CA 59.810 - 14 S CB 65.010 - 14 S N 114.189 - 15 G HN 7.845 - 15 G HA2 4.270 - 15 G HA3 3.960 - 15 G C 174.057 - 15 G CA 45.610 - 15 G N 111.289 - 16 L HN 7.665 - 16 L HA 4.535 - 16 L C 176.357 - 16 L CA 53.610 - 16 L CB 44.210 - 16 L CG 26.710 - 16 L N 121.089 - 17 S HN 8.975 - 17 S HA 4.405 - 17 S C 174.657 - 17 S CA 56.910 - 17 S CB 64.210 - 17 S N 115.089 - 18 K HN 8.885 - 18 K HA 3.805 - 18 K C 179.857 - 18 K CA 60.610 - 18 K CB 31.510 - 18 K CG 25.610 - 18 K N 121.789 - 19 K HN 8.475 - 19 K HA 4.085 - 19 K C 178.557 - 19 K CA 59.710 - 19 K CB 31.910 - 19 K CG 24.310 - 19 K N 121.189 - 20 D HN 7.765 - 20 D HA 4.575 - 20 D C 177.957 - 20 D CA 57.210 - 20 D CB 40.310 - 20 D CG 177.610 - 20 D N 121.889 - 21 A HN 9.185 - 21 A HA 3.795 - 21 A C 178.457 - 21 A CA 55.010 - 21 A CB 18.410 - 21 A N 122.389 - 22 T HN 8.175 - 22 T HA 3.705 - 22 T C 178.457 - 22 T CA 67.310 - 22 T CB 68.810 - 22 T N 115.189 - 23 K HN 7.345 - 23 K HA 4.145 - 23 K C 179.657 - 23 K CA 58.910 - 23 K CB 32.310 - 23 K CG 24.610 - 23 K N 118.489 - 24 A HN 8.295 - 24 A HA 3.865 - 24 A C 177.957 - 24 A CA 55.010 - 24 A CB 17.910 - 24 A N 120.589 - 25 V HN 8.395 - 25 V HA 3.195 - 25 V C 177.957 - 25 V CA 67.610 - 25 V CB 31.010 - 25 V N 117.689 - 26 D HN 8.165 - 26 D HA 4.525 - 26 D C 178.157 - 26 D CA 57.210 - 26 D CB 38.910 - 26 D CG 178.110 - 26 D N 117.989 - 27 A HN 7.915 - 27 A HA 4.295 - 27 A C 180.557 - 27 A CA 54.510 - 27 A CB 18.710 - 27 A N 119.389 - 28 V HN 8.365 - 28 V HA 3.245 - 28 V C 176.457 - 28 V CA 66.810 - 28 V CB 30.810 - 28 V N 122.689 - 29 F HN 7.045 - 29 F HA 3.815 - 29 F C 179.057 - 29 F CA 62.110 - 29 F CB 37.010 - 29 F N 116.389 - 30 D HN 9.075 - 30 D HA 4.585 - 30 D C 178.857 - 30 D CA 57.510 - 30 D CB 39.810 - 30 D CG 178.210 - 30 D N 123.889 - 31 S HN 8.195 - 31 S HA 4.255 - 31 S C 176.657 - 31 S CA 62.910 - 31 S CB 62.710 - 31 S N 116.689 - 32 I HN 7.885 - 32 I HA 3.625 - 32 I C 176.457 - 32 I CA 66.010 - 32 I CB 38.110 - 32 I N 122.389 - 33 T HN 8.055 - 33 T HA 4.305 - 33 T C 175.057 - 33 T CA 68.510 - 33 T CB 66.810 - 33 T N 116.489 - 34 E HN 8.165 - 34 E HA 4.095 - 34 E C 177.857 - 34 E CA 58.510 - 34 E CB 29.010 - 34 E CG 35.010 - 34 E N 119.689 - 35 A HN 7.775 - 35 A HA 4.155 - 35 A C 179.457 - 35 A CA 55.110 - 35 A CB 18.110 - 35 A N 121.889 - 36 L HN 7.975 - 36 L HA 4.295 - 36 L C 180.757 - 36 L CA 57.410 - 36 L CB 40.810 - 36 L CG 26.610 - 36 L N 117.089 - 37 R HN 8.735 - 37 R HA 3.965 - 37 R C 177.757 - 37 R CA 59.510 - 37 R CB 30.310 - 37 R CG 26.710 - 37 R N 122.489 - 38 K HN 7.515 - 38 K HA 4.395 - 38 K C 176.757 - 38 K CA 56.210 - 38 K CB 32.210 - 38 K CG 24.310 - 38 K N 115.489 - 39 G HN 8.085 - 39 G HA2 4.370 - 39 G HA3 3.820 - 39 G C 174.057 - 39 G CA 45.210 - 39 G N 108.589 - 40 D HN 8.225 - 40 D HA 4.855 - 40 D C 174.457 - 40 D CA 52.510 - 40 D CB 42.210 - 40 D CG 180.410 - 40 D N 121.689 - 41 K HN 8.195 - 41 K HA 4.845 - 41 K C 175.857 - 41 K CA 54.810 - 41 K CB 34.610 - 41 K CG 24.710 - 41 K N 118.589 - 42 V HN 8.995 - 42 V HA 4.935 - 42 V C 174.657 - 42 V CA 61.310 - 42 V CB 32.910 - 42 V N 123.189 - 43 Q HN 8.865 - 43 Q HA 4.965 - 43 Q C 174.157 - 43 Q CA 54.610 - 43 Q CB 30.610 - 43 Q CG 33.910 - 43 Q N 128.189 - 44 L HN 8.215 - 44 L HA 4.805 - 44 L C 175.757 - 44 L CA 52.110 - 44 L CB 41.610 - 44 L CG 26.010 - 44 L N 125.289 - 45 I HN 8.385 - 45 I HA 4.025 - 45 I C 176.257 - 45 I CA 62.810 - 45 I CB 37.210 - 45 I N 127.389 - 46 G HN 8.825 - 46 G HA2 4.490 - 46 G HA3 3.860 - 46 G C 173.157 - 46 G CA 45.610 - 46 G N 116.789 - 47 F HN 8.145 - 47 F HA 4.615 - 47 F C 177.357 - 47 F CA 60.810 - 47 F CB 40.910 - 47 F N 121.689 - 48 G HN 8.415 - 48 G HA2 4.300 - 48 G HA3 3.690 - 48 G C 170.257 - 48 G CA 45.310 - 48 G N 106.789 - 49 N HN 7.745 - 49 N HA 6.065 - 49 N C 174.757 - 49 N CA 50.410 - 49 N CB 40.910 - 49 N CG 175.410 - 49 N N 114.589 - 50 F HN 9.705 - 50 F HA 5.745 - 50 F C 174.357 - 50 F CA 56.410 - 50 F CB 42.210 - 50 F N 119.889 - 51 E HN 9.095 - 51 E HA 4.915 - 51 E C 173.357 - 51 E CA 54.110 - 51 E CB 33.510 - 51 E CG 34.710 - 51 E N 119.189 - 52 V HN 9.035 - 52 V HA 4.605 - 52 V C 175.557 - 52 V CA 61.910 - 52 V CB 32.410 - 52 V N 120.389 - 53 R HN 9.025 - 53 R HA 4.745 - 53 R C 174.657 - 53 R CA 54.110 - 53 R CB 32.210 - 53 R CG 26.710 - 53 R N 127.689 - 54 E HN 8.715 - 54 E HA 4.835 - 54 E C 175.657 - 54 E CA 55.410 - 54 E CB 31.010 - 54 E CG 36.110 - 54 E N 123.989 - 55 R HN 8.935 - 55 R HA 4.575 - 55 R C 174.957 - 55 R CA 54.610 - 55 R CB 31.310 - 55 R CG 26.610 - 55 R N 126.989 - 56 A HN 8.315 - 56 A HA 4.345 - 56 A C 177.557 - 56 A CA 51.710 - 56 A CB 19.410 - 56 A N 126.689 - 57 A HN 8.505 - 57 A HA 4.415 - 57 A C 177.357 - 57 A CA 52.410 - 57 A CB 19.210 - 57 A N 123.589 - 59 K HN 8.425 - 59 K HA 4.905 - 59 K C 176.457 - 59 K CA 55.410 - 59 K CB 33.410 - 59 K CG 24.510 - 59 K N 121.189 - 60 G HN 8.635 - 60 G HA2 4.540 - 60 G HA3 3.850 - 60 G C 172.457 - 60 G CA 44.410 - 60 G N 111.289 - 61 R HN 8.425 - 61 R HA 4.805 - 61 R C 175.257 - 61 R CA 54.510 - 61 R CB 32.310 - 61 R CG 26.910 - 61 R N 120.689 - 62 N HN 9.005 - 62 N HA 4.915 - 62 N C 175.057 - 62 N CA 51.010 - 62 N CB 39.410 - 62 N CG 176.910 - 62 N N 125.789 - 63 P HA 4.405 - 63 P C 176.257 - 63 P CA 64.210 - 63 P CB 31.910 - 63 P CG 26.910 - 63 P N 126.089 - 64 Q HN 8.325 - 64 Q HA 4.415 - 64 Q C 177.357 - 64 Q CA 57.510 - 64 Q CB 29.510 - 64 Q CG 34.410 - 64 Q N 116.189 - 65 T HN 7.565 - 65 T HA 4.515 - 65 T C 176.257 - 65 T CA 61.110 - 65 T CB 70.710 - 65 T N 106.489 - 66 G HN 8.505 - 66 G HA2 4.350 - 66 G HA3 3.830 - 66 G C 173.557 - 66 G CA 45.410 - 66 G N 111.089 - 67 E HN 7.785 - 67 E HA 4.325 - 67 E C 175.757 - 67 E CA 55.910 - 67 E CB 31.010 - 67 E CG 36.010 - 67 E N 119.989 - 68 E HN 8.725 - 68 E HA 4.565 - 68 E C 175.557 - 68 E CA 57.010 - 68 E CB 30.310 - 68 E CG 36.510 - 68 E N 122.789 - 72 P HA 4.525 - 72 P C 177.557 - 72 P CA 62.310 - 72 P CB 32.510 - 72 P CG 26.910 - 72 P N 129.189 - 73 A HN 8.515 - 73 A HA 4.395 - 73 A C 177.457 - 73 A CA 52.310 - 73 A CB 19.110 - 73 A N 123.589 - 74 S HN 8.475 - 74 S HA 4.785 - 74 S C 173.057 - 74 S CA 57.110 - 74 S CB 65.810 - 74 S N 114.289 - 75 K HN 8.495 - 75 K HA 5.055 - 75 K C 175.757 - 75 K CA 55.610 - 75 K CB 34.410 - 75 K CG 25.110 - 75 K N 122.989 - 76 V HN 8.855 - 76 V HA 4.935 - 76 V C 172.857 - 76 V CA 57.810 - 76 V CB 34.910 - 76 V N 118.089 - 77 P HA 5.115 - 77 P C 174.857 - 77 P CA 61.610 - 77 P CB 31.610 - 77 P CG 27.110 - 77 P N 129.989 - 78 A HN 9.395 - 78 A HA 4.935 - 78 A C 174.657 - 78 A CA 51.010 - 78 A CB 22.810 - 78 A N 124.589 - 79 F HN 8.555 - 79 F HA 5.455 - 79 F C 173.757 - 79 F CA 54.310 - 79 F CB 43.410 - 79 F N 120.089 - 80 K HN 8.495 - 80 K HA 4.685 - 80 K C 172.757 - 80 K CA 51.210 - 80 K CB 33.710 - 80 K CG 23.810 - 80 K N 129.389 - 81 P HA 3.785 - 81 P C 175.557 - 81 P CA 62.110 - 81 P CB 32.810 - 81 P CG 26.610 - 81 P N 129.889 - 82 G HN 8.255 - 82 G HA2 4.320 - 82 G HA3 3.550 - 82 G C 173.657 - 82 G CA 43.210 - 82 G N 111.089 - 83 K HN 8.435 - 83 K HA 3.805 - 83 K C 177.557 - 83 K CA 59.910 - 83 K CB 32.410 - 83 K CG 24.310 - 83 K N 120.989 - 84 A HN 8.325 - 84 A HA 4.225 - 84 A C 180.357 - 84 A CA 54.810 - 84 A CB 17.610 - 84 A N 119.189 - 85 L HN 7.225 - 85 L HA 4.245 - 85 L C 178.157 - 85 L CA 57.210 - 85 L CB 42.110 - 85 L CG 23.910 - 85 L N 119.489 - 86 K HN 8.035 - 86 K HA 3.805 - 86 K C 179.557 - 86 K CA 60.510 - 86 K CB 31.510 - 86 K CG 25.610 - 86 K N 116.589 - 87 D HN 8.515 - 87 D HA 4.435 - 87 D C 177.757 - 87 D CA 56.410 - 87 D CB 39.910 - 87 D CG 178.810 - 87 D N 117.889 - 88 A HN 7.685 - 88 A HA 4.265 - 88 A C 178.557 - 88 A CA 54.110 - 88 A CB 18.710 - 88 A N 120.889 - 89 V HN 7.075 - 89 V HA 4.345 - 89 V C 180.057 - 89 V CA 60.810 - 89 V CB 31.610 - 89 V N 107.689 - -S2 -1 0.832752314055 M -2 0.835218774768 N -3 0.841468406999 K -4 0.852456173903 T -5 0.864777849196 E -6 0.876848005989 L -7 0.884967114962 I -8 0.89237319195 N -9 0.895522188729 A -10 0.898900940087 V -11 0.888684278442 A -12 0.864750150121 E -13 0.79225520292 T -14 0.733825639041 S -15 0.687004528474 G -16 0.725362935282 L -17 0.778946182668 S -18 0.864915316803 K -19 0.880714775078 K -20 0.90029080883 D -21 0.90168549108 A -22 0.910502155986 T -23 0.905758496762 K -24 0.905643253794 A -25 0.906390812432 V -26 0.907822823826 D -27 0.911742250917 A -28 0.918595298815 V -29 0.924874134543 F -30 0.91597272585 D -31 0.899504230996 S -32 0.884924763423 I -33 0.875835017303 T -34 0.866885154129 E -35 0.85885859734 A -36 0.845108782764 L -37 0.81041135436 R -38 0.745401471934 K -39 0.716478828486 G -40 0.737533239158 D -41 0.806836622452 K -42 0.862665268734 V -43 0.869442568903 Q -44 0.849211808796 L -45 0.807080665318 I -46 0.78998563907 G -47 0.802512877842 F -48 0.846246967141 G -49 0.887842076803 N -50 0.899419245409 F -51 0.891286484727 E -52 0.856623214162 V -53 0.835568150343 R -54 0.783818656016 E -55 0.722186173874 R -56 0.626320636526 A -57 0.618630978841 A -59 0.745989476938 K -60 0.779355098785 G -61 0.769128473464 R -62 0.740769270139 N -63 0.717516432594 P -64 0.710006353836 Q -65 0.687155835793 T -66 0.625074438894 G -67 0.574639479762 E -68 0.569831516913 E -72 0.666152373175 P -73 0.687431884711 A -74 0.756143382319 S -75 0.81591303426 K -76 0.873354207784 V -77 0.894799004438 P -78 0.906316586211 A -79 0.904910496792 F -80 0.888668807965 K -81 0.869872828163 P -82 0.855831634204 G -83 0.848200142261 K -84 0.855263169149 A -85 0.865701360052 L -86 0.881533224917 K -87 0.883291776453 D -88 0.875470355527 A -89 0.870559361404 V - -pH -4.60 diff --git a/train_model/shifts/4049.tab b/train_model/shifts/4049.tab deleted file mode 100644 index 0c302c9..0000000 --- a/train_model/shifts/4049.tab +++ /dev/null @@ -1,720 +0,0 @@ - -DATA SEQUENCE QVPSNCDCLN GGTCVSNKYF SNIHWCNCPK KFGGQHCEID KSKTCYEGNG -DATA SEQUENCE HFYRGKASTD TMGRPCLPWN SATVLQQTYH AHRSDALQLG LGKHNYCRNP -DATA SEQUENCE DNRRRPWCYV QVGLKPLVQE CMVHDCADGK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 Q HA 4.400 - 1 Q CA 59.283 - 1 Q CB 27.400 - 2 V HN 8.200 - 2 V HA 4.460 - 2 V CA 59.783 - 2 V CB 32.300 - 2 V N 121.677 - 3 P HA 4.460 - 3 P CA 63.183 - 3 P CB 32.100 - 3 P CG 27.100 - 4 S HN 8.360 - 4 S HA 4.430 - 4 S CA 57.783 - 4 S CB 64.000 - 4 S N 116.477 - 5 N HN 8.390 - 5 N HA 4.700 - 5 N CA 53.283 - 5 N CB 38.400 - 5 N N 120.077 - 6 C HN 8.240 - 6 C HA 4.350 - 6 C N 117.877 - 7 D HN 8.310 - 7 D HA 4.470 - 7 D CA 53.783 - 7 D CB 39.400 - 7 D N 120.877 - 8 C HN 8.170 - 8 C HA 4.570 - 8 C N 118.377 - 9 L HN 8.440 - 9 L HA 4.390 - 9 L CA 54.383 - 9 L CB 43.300 - 9 L CG 27.400 - 9 L N 125.477 - 10 N HN 8.520 - 10 N HA 3.930 - 10 N CA 55.083 - 10 N CB 36.800 - 10 N N 110.877 - 15 V HN 8.980 - 15 V HA 4.060 - 15 V CA 61.383 - 15 V CB 33.100 - 15 V N 129.477 - 16 S HN 7.980 - 16 S HA 4.680 - 16 S CA 57.483 - 16 S CB 65.000 - 16 S N 117.177 - 17 N HN 8.540 - 17 N HA 4.760 - 17 N CA 53.683 - 17 N CB 39.900 - 17 N N 122.477 - 18 K HN 8.540 - 18 K HA 3.970 - 18 K CA 58.183 - 18 K CB 32.300 - 18 K CG 25.300 - 18 K N 123.877 - 19 Y HN 8.150 - 19 Y HA 4.360 - 19 Y CA 58.783 - 19 Y CB 38.400 - 19 Y N 117.677 - 20 F HN 7.860 - 20 F HA 4.870 - 20 F CA 56.683 - 20 F CB 39.700 - 20 F N 119.777 - 21 S HN 8.390 - 21 S HA 4.380 - 21 S CA 60.383 - 21 S CB 63.500 - 21 S N 117.177 - 22 N HN 8.580 - 22 N HA 4.720 - 22 N CA 53.783 - 22 N CB 37.700 - 22 N N 117.177 - 23 I HN 7.830 - 23 I HA 4.370 - 23 I CA 60.883 - 23 I CB 38.400 - 23 I N 121.177 - 24 H HN 8.330 - 24 H HA 5.480 - 24 H CA 54.083 - 24 H CB 31.600 - 24 H N 121.777 - 25 W HN 8.790 - 25 W HA 5.080 - 25 W CA 56.683 - 25 W CB 30.500 - 25 W N 120.477 - 26 C HN 8.840 - 26 C HA 5.230 - 26 C N 116.077 - 27 N HN 9.330 - 27 N HA 5.180 - 27 N CA 52.083 - 27 N CB 39.100 - 27 N N 124.177 - 28 C HN 8.930 - 28 C HA 5.290 - 28 C N 123.577 - 29 P HA 4.670 - 29 P CA 62.983 - 29 P CB 32.100 - 29 P CG 27.900 - 30 K HN 8.350 - 30 K HA 4.090 - 30 K CA 59.583 - 30 K CB 32.300 - 30 K CG 24.700 - 30 K N 119.877 - 31 K HN 7.890 - 31 K HA 3.940 - 31 K CA 57.683 - 31 K CB 32.300 - 31 K CG 25.300 - 31 K N 115.377 - 32 F HN 8.060 - 32 F HA 5.630 - 32 F CA 56.983 - 32 F CB 43.100 - 32 F N 115.877 - 33 G HN 9.280 - 33 G HA2 4.760 - 33 G HA3 3.790 - 33 G CA 43.583 - 33 G N 107.477 - 34 G HN 8.100 - 34 G HA2 4.850 - 34 G HA3 3.920 - 34 G CA 43.883 - 34 G N 106.277 - 35 Q HN 9.430 - 35 Q HA 4.020 - 35 Q CA 58.783 - 35 Q CB 28.900 - 35 Q CG 34.200 - 35 Q N 120.977 - 36 H HN 9.610 - 36 H HA 5.290 - 36 H CA 54.583 - 36 H CB 28.700 - 36 H N 114.477 - 37 C HN 7.570 - 37 C HA 4.290 - 37 C N 111.977 - 38 E HN 10.550 - 38 E HA 4.220 - 38 E CA 57.183 - 38 E CB 29.400 - 38 E CG 35.500 - 38 E N 119.877 - 39 I HN 8.790 - 39 I HA 4.260 - 39 I CA 60.383 - 39 I CB 38.600 - 39 I N 124.977 - 40 D HN 8.500 - 40 D HA 4.510 - 40 D CA 53.283 - 40 D CB 40.700 - 40 D N 127.277 - 41 K HN 8.420 - 41 K HA 4.010 - 41 K CA 57.983 - 41 K CB 31.800 - 41 K CG 23.900 - 41 K N 125.877 - 42 S HN 8.620 - 42 S HA 4.370 - 42 S CA 60.083 - 42 S CB 64.000 - 42 S N 115.077 - 43 K HN 7.400 - 43 K HA 4.450 - 43 K CA 56.483 - 43 K CB 33.100 - 43 K CG 24.800 - 43 K N 121.977 - 44 T HA 4.580 - 44 T CA 61.883 - 44 T CB 70.000 - 46 Y HA 5.330 - 46 Y CA 55.083 - 46 Y CB 40.900 - 47 E HN 9.290 - 47 E HA 4.760 - 47 E CA 54.583 - 47 E CG 36.200 - 47 E N 122.917 - 48 G HN 9.160 - 48 G HA2 4.180 - 48 G HA3 3.870 - 48 G CA 46.983 - 49 N HN 8.620 - 49 N HA 4.930 - 49 N CA 51.983 - 49 N CB 37.600 - 49 N N 123.677 - 50 G HN 9.210 - 50 G HA2 4.180 - 50 G HA3 3.640 - 50 G CA 46.983 - 50 G N 107.077 - 51 H HN 8.740 - 51 H HA 4.470 - 51 H CA 57.983 - 51 H CB 28.400 - 51 H N 121.577 - 52 F HN 8.920 - 52 F HA 4.560 - 52 F CA 57.483 - 52 F CB 37.800 - 52 F N 115.477 - 53 Y HN 7.460 - 53 Y HA 4.540 - 53 Y CA 59.883 - 53 Y CB 38.400 - 53 Y N 121.277 - 55 G HN 9.210 - 55 G HA2 4.310 - 55 G HA3 3.410 - 55 G CA 45.183 - 55 G N 104.877 - 56 K HN 7.810 - 56 K HA 3.450 - 56 K CA 55.683 - 56 K CB 31.800 - 56 K CG 25.000 - 56 K N 114.677 - 57 A HN 7.890 - 57 A HA 4.340 - 57 A CA 54.583 - 57 A CB 19.000 - 57 A N 124.677 - 58 S HN 8.560 - 58 S HA 5.290 - 58 S CA 59.283 - 58 S CB 65.100 - 58 S N 114.077 - 59 T HN 7.470 - 59 T HA 5.460 - 59 T CA 59.283 - 59 T CB 72.900 - 59 T N 112.477 - 60 D HN 8.810 - 60 D HA 5.020 - 60 D CA 52.983 - 60 D CB 41.700 - 60 D N 120.877 - 61 T HN 7.620 - 61 T HA 4.070 - 61 T CA 64.783 - 61 T CB 68.700 - 61 T N 106.877 - 62 M HN 8.420 - 62 M HA 4.700 - 62 M CA 54.583 - 62 M CB 32.600 - 62 M CG 32.600 - 62 M N 120.977 - 63 G HN 8.240 - 63 G HA2 4.250 - 63 G HA3 3.670 - 63 G CA 45.483 - 63 G N 109.277 - 64 R HN 8.990 - 64 R HA 4.530 - 64 R CA 54.583 - 64 R CG 27.600 - 64 R N 124.777 - 65 P HA 4.670 - 65 P CA 62.183 - 65 P CB 32.000 - 65 P CG 27.600 - 66 C HN 8.070 - 66 C HA 4.510 - 66 C N 120.577 - 67 L HN 9.520 - 67 L HA 4.580 - 67 L CA 52.783 - 67 L CB 42.500 - 67 L CG 26.800 - 67 L N 125.377 - 68 P HA 4.440 - 68 P CA 61.883 - 68 P CB 31.800 - 68 P CG 27.900 - 69 W HN 8.690 - 69 W HA 4.650 - 69 W CA 59.283 - 69 W CB 27.600 - 69 W N 122.077 - 70 N HN 8.230 - 70 N HA 4.650 - 70 N CA 51.483 - 70 N CB 38.100 - 70 N N 113.377 - 71 S HN 7.540 - 71 S HA 4.260 - 71 S CA 58.583 - 71 S CB 65.100 - 71 S N 115.277 - 72 A HN 8.840 - 72 A HA 3.910 - 72 A CA 55.883 - 72 A CB 17.900 - 72 A N 124.977 - 73 T HN 8.080 - 73 T HA 4.010 - 73 T CA 65.383 - 73 T CB 68.500 - 73 T N 109.077 - 74 V HN 7.090 - 74 V HA 3.280 - 74 V CA 66.683 - 74 V CB 31.300 - 74 V N 125.177 - 75 L HN 8.060 - 75 L HA 3.550 - 75 L CA 56.983 - 75 L CB 41.200 - 75 L CG 26.100 - 75 L N 118.977 - 76 Q HN 6.650 - 76 Q HA 4.310 - 76 Q CA 55.383 - 76 Q CB 28.700 - 76 Q CG 33.600 - 76 Q N 113.377 - 77 Q HN 8.060 - 77 Q HA 4.520 - 77 Q CA 52.983 - 77 Q CB 28.700 - 77 Q CG 32.800 - 77 Q N 119.077 - 78 T HN 8.220 - 78 T HA 3.890 - 78 T CA 66.683 - 78 T CB 68.900 - 78 T N 113.677 - 79 Y HN 7.860 - 79 Y HA 4.360 - 79 Y CA 59.883 - 79 Y CB 39.900 - 79 Y N 117.877 - 80 H HN 5.820 - 80 H HA 5.250 - 80 H CA 54.583 - 80 H CB 33.400 - 80 H N 110.977 - 81 A HN 8.020 - 81 A HA 4.010 - 81 A CA 53.283 - 81 A CB 19.500 - 81 A N 116.377 - 82 H HN 10.470 - 82 H HA 5.230 - 82 H CA 53.283 - 82 H CB 28.700 - 82 H N 117.577 - 83 R HN 7.070 - 83 R HA 4.300 - 83 R CA 56.683 - 83 R CB 33.600 - 83 R CG 28.100 - 83 R N 121.277 - 84 S HN 9.300 - 84 S HA 4.280 - 84 S CA 61.383 - 84 S CB 62.400 - 84 S N 119.577 - 85 D HN 8.050 - 85 D HA 4.880 - 85 D CA 52.183 - 85 D CB 39.700 - 85 D N 118.977 - 86 A HN 7.390 - 86 A HA 3.640 - 86 A CA 56.983 - 86 A CB 19.300 - 86 A N 120.577 - 87 L HN 8.490 - 87 L HA 4.180 - 87 L CA 58.283 - 87 L CB 40.900 - 87 L CG 26.800 - 87 L N 117.277 - 88 Q HN 7.980 - 88 Q HA 4.070 - 88 Q CA 59.083 - 88 Q CB 27.900 - 88 Q CG 34.200 - 88 Q N 120.077 - 89 L HN 7.470 - 89 L HA 4.240 - 89 L CA 54.383 - 89 L CB 43.600 - 89 L CG 26.100 - 89 L N 116.477 - 90 G HN 7.650 - 90 G HA2 3.880 - 90 G HA3 3.660 - 90 G CA 46.183 - 90 G N 106.877 - 91 L HN 8.140 - 91 L HA 3.600 - 91 L CA 52.983 - 91 L CB 40.200 - 91 L CG 25.300 - 91 L N 119.577 - 92 G HN 5.360 - 92 G HA2 4.370 - 92 G HA3 3.650 - 92 G CA 44.883 - 92 G N 108.277 - 93 K HN 8.510 - 93 K HA 4.200 - 93 K CA 55.383 - 93 K CB 29.700 - 93 K CG 24.500 - 93 K N 123.377 - 94 H HN 8.190 - 94 H HA 4.590 - 94 H CA 54.583 - 94 H CB 31.600 - 94 H N 119.377 - 95 N HN 7.470 - 95 N HA 4.770 - 95 N CA 50.983 - 95 N CB 38.400 - 95 N N 120.577 - 98 R HN 9.130 - 98 R HA 5.000 - 98 R CA 52.783 - 98 R CB 35.700 - 98 R CG 26.800 - 98 R N 122.377 - 99 N HN 8.300 - 99 N HA 5.340 - 99 N CA 49.883 - 99 N CB 37.800 - 99 N N 111.277 - 100 P HA 4.390 - 100 P CA 64.583 - 100 P CB 33.900 - 100 P CG 26.800 - 101 D HN 9.240 - 101 D HA 4.510 - 101 D CA 52.683 - 101 D CB 38.900 - 101 D N 116.177 - 104 R HN 8.430 - 104 R HA 4.090 - 104 R CA 59.283 - 104 R CB 30.500 - 104 R CG 26.800 - 104 R N 117.977 - 105 R HN 7.260 - 105 R HA 4.510 - 105 R CA 53.783 - 105 R CB 30.500 - 105 R CG 25.200 - 105 R N 111.577 - 106 P HA 4.030 - 106 P CA 63.983 - 107 W HN 8.990 - 107 W HA 5.420 - 107 W CA 55.783 - 107 W CB 33.600 - 107 W N 121.277 - 108 C HN 9.150 - 108 C HA 4.630 - 108 C N 112.477 - 109 Y HN 8.530 - 109 Y HA 5.140 - 109 Y CA 58.583 - 109 Y CB 39.400 - 109 Y N 118.777 - 110 V HN 9.020 - 110 V HA 4.300 - 110 V CA 60.583 - 110 V CB 36.500 - 110 V N 121.277 - 111 Q HN 8.820 - 111 Q HA 4.160 - 111 Q CA 56.183 - 111 Q CB 28.200 - 111 Q CG 33.100 - 111 Q N 126.177 - 113 G HN 8.760 - 113 G HA2 4.050 - 113 G HA3 3.690 - 113 G CA 46.783 - 113 G N 116.677 - 114 L HN 8.850 - 114 L HA 4.210 - 114 L CA 55.683 - 114 L CB 42.300 - 114 L CG 26.800 - 114 L N 124.977 - 115 K HN 7.620 - 115 K HA 4.910 - 115 K CA 53.283 - 115 K CB 34.900 - 115 K CG 24.200 - 115 K N 119.177 - 116 P HA 4.900 - 116 P CA 61.383 - 116 P CB 31.000 - 116 P CG 27.100 - 117 L HN 9.250 - 117 L HA 4.900 - 117 L CA 53.583 - 117 L CB 46.100 - 117 L CG 26.800 - 117 L N 124.677 - 118 V HN 8.380 - 118 V HA 3.800 - 118 V CA 64.783 - 118 V CB 31.300 - 118 V N 123.977 - 119 Q HN 9.150 - 119 Q HA 4.690 - 119 Q CA 53.783 - 119 Q CB 33.900 - 119 Q CG 33.900 - 119 Q N 127.777 - 120 E HN 8.570 - 120 E HA 4.270 - 120 E CA 56.983 - 120 E CB 29.900 - 120 E CG 37.300 - 120 E N 119.477 - 121 C HN 8.360 - 121 C HA 4.750 - 121 C N 118.977 - 122 M HN 8.600 - 122 M HA 4.400 - 122 M CA 55.083 - 122 M CB 32.100 - 122 M CG 31.800 - 122 M N 123.677 - 123 V HN 7.410 - 123 V HA 4.220 - 123 V CA 60.883 - 123 V CB 32.800 - 123 V N 123.577 - 124 H HN 8.720 - 124 H HA 4.940 - 124 H CA 54.583 - 124 H CB 30.300 - 124 H N 123.577 - 125 D HN 8.540 - 125 D HA 4.320 - 125 D CA 52.783 - 125 D CB 42.300 - 125 D N 121.677 - 127 A HN 8.710 - 127 A HA 4.340 - 127 A CA 52.783 - 127 A CB 19.000 - 127 A N 123.277 - 128 D HN 7.960 - 128 D HA 4.790 - 128 D CA 51.683 - 128 D CB 37.100 - 128 D N 117.577 - 129 G HN 8.170 - 129 G HA2 3.930 - 129 G HA3 3.930 - 129 G CA 45.583 - 129 G N 109.377 - 130 K HN 7.750 - 130 K HA 4.120 - 130 K CA 57.483 - 130 K CB 33.400 - 130 K CG 24.700 - 130 K N 125.377 - -S2 -1 0.0792588190661 Q -2 0.10677792585 V -3 0.17251383972 P -4 0.281426907456 S -5 0.41526019973 N -6 0.540933040449 C -7 0.615017704038 D -8 0.682402401399 C -9 0.75771309576 L -10 0.866051792795 N -15 0.767005572823 V -16 0.728924503624 S -17 0.681438710012 N -18 0.692059592817 K -19 0.699202902527 Y -20 0.714982420498 F -21 0.67901681459 S -22 0.695304506776 N -23 0.733917851749 I -24 0.812185278813 H -25 0.839386166508 W -26 0.856670204305 C -27 0.843421739994 N -28 0.833894878359 C -29 0.817116674685 P -30 0.835233106623 K -31 0.856572085901 K -32 0.879396939089 F -33 0.873466150319 G -34 0.861152071168 G -35 0.850624884473 Q -36 0.836157251266 H -37 0.813332645777 C -38 0.780549599158 E -39 0.759578795284 I -40 0.747104551846 D -41 0.72740475912 K -42 0.674691813758 S -43 0.667495461152 K -44 0.712429421578 T -46 0.86585102183 Y -47 0.847935981249 E -48 0.819305224589 G -49 0.807186874698 N -50 0.807816840518 G -51 0.804562641273 H -52 0.778780088629 F -53 0.772836097015 Y -55 0.81785536529 G -56 0.837312972427 K -57 0.849373897124 A -58 0.861512033611 S -59 0.873322698994 T -60 0.840966198225 D -61 0.814386544508 T -62 0.735223193614 M -63 0.703081862597 G -64 0.663585468259 R -65 0.680063179599 P -66 0.677931390421 C -67 0.698918844757 L -68 0.719339522805 P -69 0.726836174391 W -70 0.750224714406 N -71 0.770530315586 S -72 0.843092884055 A -73 0.885679242349 T -74 0.911316087412 V -75 0.895192841481 L -76 0.880203135608 Q -77 0.870381740541 Q -78 0.879835037699 T -79 0.875222433913 Y -80 0.876616989748 H -81 0.843976054649 A -82 0.83473631222 H -83 0.798549095169 R -84 0.820920794992 S -85 0.833327021194 D -86 0.877963650265 A -87 0.867063075616 L -88 0.845516735641 Q -89 0.827316485446 L -90 0.826477260222 G -91 0.841826823898 L -92 0.821684640757 G -93 0.785573470657 K -94 0.77294599151 H -95 0.800046523505 N -98 0.898049617487 R -99 0.855777844402 N -100 0.800871406067 P -101 0.77057631337 D -104 0.833840580483 R -105 0.841343988916 R -106 0.85328520399 P -107 0.869346782921 W -108 0.871921688341 C -109 0.852690644874 Y -110 0.811858216834 V -111 0.766254117433 Q -113 0.747679600917 G -114 0.782764384853 L -115 0.833067673138 K -116 0.862669897708 P -117 0.877732578997 L -118 0.858708365465 V -119 0.824321760743 Q -120 0.705681432939 E -121 0.658673145028 C -122 0.630948933493 M -123 0.696055721384 V -124 0.716294405576 H -125 0.721208058565 D -127 0.594442799368 A -128 0.509413682808 D -129 0.467137951366 G -130 0.447832622637 K - -pH -4.50 diff --git a/train_model/shifts/4052.tab b/train_model/shifts/4052.tab deleted file mode 100644 index db26697..0000000 --- a/train_model/shifts/4052.tab +++ /dev/null @@ -1,941 +0,0 @@ -REMARK 47 P HA 4.360 77.553 31.220 -REMARK 47 P C 177.080 77.553 31.220 -REMARK 47 P CA 63.940 77.553 31.220 -REMARK 47 P CB 31.940 77.553 31.220 -REMARK 48 K HA 4.350 71.767 31.220 -REMARK 48 K HN 8.530 71.767 31.220 -REMARK 48 K C 176.580 71.767 31.220 -REMARK 48 K CA 56.640 71.767 31.220 -REMARK 48 K CB 32.440 71.767 31.220 -REMARK 48 K N 120.552 71.767 31.220 -REMARK 49 K HA 4.290 59.267 31.220 -REMARK 49 K HN 8.310 59.267 31.220 -REMARK 49 K C 176.880 59.267 31.220 -REMARK 49 K CA 56.540 59.267 31.220 -REMARK 49 K CB 32.440 59.267 31.220 -REMARK 49 K N 120.952 59.267 31.220 -REMARK 50 G HA2 3.810 94.700 31.220 -REMARK 50 G HA3 4.140 94.700 31.220 -REMARK 50 G HN 8.410 94.700 31.220 -REMARK 50 G C 174.080 94.700 31.220 -REMARK 50 G CA 45.340 94.700 31.220 -REMARK 50 G N 110.852 94.700 31.220 -REMARK 51 V HA 4.200 56.923 31.220 -REMARK 51 V HN 7.940 56.923 31.220 -REMARK 51 V C 176.180 56.923 31.220 -REMARK 51 V CA 62.040 56.923 31.220 -REMARK 51 V CB 32.340 56.923 31.220 -REMARK 51 V N 119.152 56.923 31.220 -REMARK 115 Y HA 4.840 51.343 31.220 -REMARK 115 Y HN 8.780 51.343 31.220 -REMARK 115 Y C 175.680 51.343 31.220 -REMARK 115 Y CA 55.640 51.343 31.220 -REMARK 115 Y CG 129.570 51.343 31.220 -REMARK 115 Y N 127.852 51.343 31.220 - -DATA SEQUENCE ATSTKKLHKE PATLIKAIDG DTVKLMYKGQ PMTFRLLLVD TPETKHPKKG -DATA SEQUENCE VEKYGPEASA FTKKMVENAK KIEVEFDKGQ RTDKYGRGLA YIYADGKMVN -DATA SEQUENCE EALVRQGLAK VAYVYKPNNT HEQLLRKSEA QAKKEKLNIW SEDNADSGQ - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 7 L HA 4.560 - 7 L C 176.680 - 7 L CA 54.540 - 7 L CB 41.340 - 8 H HA 5.030 - 8 H HN 8.860 - 8 H C 173.280 - 8 H CA 54.640 - 8 H CB 30.740 - 8 H CG 131.140 - 8 H N 118.552 - 9 K HA 4.820 - 9 K HN 8.480 - 9 K C 176.280 - 9 K CA 55.540 - 9 K CB 34.440 - 9 K N 124.352 - 10 E HA 5.080 - 10 E HN 9.330 - 10 E CA 53.140 - 10 E CB 32.940 - 10 E N 123.352 - 11 P HA 4.960 - 11 P C 175.380 - 11 P CA 62.940 - 11 P CB 32.940 - 12 A HA 5.020 - 12 A HN 8.130 - 12 A C 175.480 - 12 A CA 51.240 - 12 A CB 24.540 - 12 A N 120.452 - 13 T HA 4.730 - 13 T HN 8.080 - 13 T C 174.080 - 13 T CA 60.340 - 13 T CB 71.240 - 13 T N 109.852 - 14 L HA 4.150 - 14 L HN 9.150 - 14 L C 176.580 - 14 L CA 56.440 - 14 L CB 42.740 - 14 L CG 26.640 - 14 L N 125.852 - 15 I HA 4.250 - 15 I HN 8.430 - 15 I C 175.780 - 15 I CA 63.840 - 15 I CB 38.740 - 15 I N 125.452 - 16 K HA 4.420 - 16 K HN 8.080 - 16 K C 174.080 - 16 K CA 56.140 - 16 K CB 35.640 - 16 K N 114.752 - 17 A HA 4.490 - 17 A HN 9.450 - 17 A CA 52.040 - 17 A CB 18.240 - 17 A N 129.852 - 18 I HA 4.110 - 18 I HN 8.020 - 18 I CA 63.040 - 18 I N 124.052 - 19 D HA 4.670 - 19 D HN 8.340 - 19 D C 176.780 - 19 D CA 53.540 - 19 D CB 38.940 - 19 D N 119.552 - 20 G HA2 3.600 - 20 G HA3 3.820 - 20 G HN 8.630 - 20 G C 173.180 - 20 G CA 47.240 - 20 G N 104.252 - 21 D HA 4.960 - 21 D HN 7.830 - 21 D C 174.680 - 21 D CA 51.340 - 21 D N 111.152 - 22 T HA 5.650 - 22 T HN 7.580 - 22 T C 174.180 - 22 T CA 61.340 - 22 T CB 70.140 - 22 T N 115.652 - 23 V HA 4.670 - 23 V HN 9.060 - 23 V C 172.180 - 23 V CA 59.740 - 23 V CB 36.040 - 23 V N 120.052 - 24 K HA 5.450 - 24 K HN 9.480 - 24 K C 175.180 - 24 K CA 55.540 - 24 K CB 34.440 - 24 K N 127.652 - 25 L HA 5.240 - 25 L HN 9.420 - 25 L C 174.580 - 25 L CA 52.740 - 25 L CB 45.340 - 25 L N 127.552 - 26 M HA 4.890 - 26 M HN 9.540 - 26 M C 175.180 - 26 M CA 54.640 - 26 M CB 31.840 - 26 M N 122.552 - 27 Y HA 5.070 - 27 Y HN 9.080 - 27 Y C 173.880 - 27 Y CA 56.540 - 27 Y CB 41.640 - 27 Y CG 128.640 - 27 Y N 130.152 - 28 K HA 3.620 - 28 K HN 9.280 - 28 K C 176.880 - 28 K CA 57.040 - 28 K CB 29.540 - 28 K N 127.852 - 29 G HA2 3.580 - 29 G HA3 4.140 - 29 G HN 8.390 - 29 G C 173.680 - 29 G CA 45.240 - 29 G N 102.552 - 30 Q HA 5.060 - 30 Q HN 7.850 - 30 Q CA 52.040 - 30 Q CB 31.240 - 30 Q N 119.752 - 31 P HA 4.900 - 31 P C 177.180 - 31 P CA 62.340 - 31 P CB 31.740 - 32 M HA 4.680 - 32 M HN 9.570 - 32 M C 174.380 - 32 M CA 55.540 - 32 M CB 37.040 - 32 M CG 31.940 - 32 M N 126.252 - 33 T HA 4.480 - 33 T HN 8.950 - 33 T C 173.080 - 33 T CA 63.440 - 33 T CB 68.340 - 33 T N 124.152 - 34 F HA 4.990 - 34 F HN 9.600 - 34 F C 173.780 - 34 F CA 57.040 - 34 F CB 42.140 - 34 F N 126.252 - 35 R HA 5.250 - 35 R HN 9.600 - 35 R C 174.180 - 35 R CA 52.340 - 35 R CG 26.540 - 35 R N 123.552 - 36 L HA 4.410 - 36 L HN 8.260 - 36 L C 177.080 - 36 L CA 55.040 - 36 L CB 41.540 - 36 L CG 27.840 - 36 L N 123.252 - 37 L HA 3.970 - 37 L HN 7.760 - 37 L C 177.380 - 37 L CA 55.840 - 37 L CB 43.940 - 37 L CG 27.440 - 37 L N 126.552 - 38 L HA 4.100 - 38 L HN 8.650 - 38 L C 175.180 - 38 L CA 56.940 - 38 L CB 39.940 - 38 L N 113.652 - 39 V HA 5.230 - 39 V HN 7.010 - 39 V C 174.580 - 39 V CA 58.740 - 39 V CB 35.340 - 39 V N 108.952 - 40 D HA 5.150 - 40 D HN 8.850 - 40 D C 176.180 - 40 D CA 53.040 - 40 D CB 43.340 - 40 D N 122.652 - 41 T HA 4.840 - 41 T HN 8.020 - 41 T CA 58.340 - 41 T CB 67.940 - 41 T N 117.452 - 42 P HA 4.440 - 42 P C 176.180 - 42 P CA 62.640 - 42 P CB 31.940 - 43 E HN 8.560 - 43 E C 176.480 - 43 E CA 56.140 - 43 E N 122.252 - 44 T HA 4.420 - 44 T HN 8.370 - 44 T CA 62.140 - 44 T CB 69.340 - 44 T N 114.152 - 45 K HA 4.280 - 45 K HN 8.190 - 45 K C 175.880 - 45 K CA 56.540 - 46 H HA 4.920 - 46 H HN 8.410 - 46 H CA 53.740 - 46 H CB 29.440 - 46 H CG 131.440 - 46 H N 119.552 - 52 E HA 4.260 - 52 E HN 8.510 - 52 E CA 57.040 - 52 E N 124.552 - 53 K HA 3.980 - 53 K C 176.980 - 53 K CA 57.940 - 53 K CB 32.240 - 54 Y HA 4.050 - 54 Y HN 8.070 - 54 Y C 176.180 - 54 Y CA 61.640 - 54 Y CG 131.140 - 54 Y N 116.252 - 55 G HA2 3.870 - 55 G HA3 3.970 - 55 G HN 8.650 - 55 G CA 48.340 - 55 G N 109.652 - 56 P HA 4.340 - 56 P CA 64.940 - 56 P CB 31.440 - 57 E C 179.080 - 57 E CA 59.640 - 58 A HA 4.180 - 58 A HN 8.830 - 58 A C 178.680 - 58 A CA 55.540 - 58 A CB 17.940 - 58 A N 124.852 - 60 A HA 4.080 - 60 A HN 8.180 - 60 A C 179.080 - 60 A CA 54.740 - 60 A CB 18.040 - 60 A N 123.352 - 61 F HA 4.060 - 61 F HN 8.260 - 61 F C 177.880 - 61 F CA 61.540 - 61 F CB 39.540 - 61 F CG 137.640 - 61 F N 122.052 - 62 T HA 3.580 - 62 T HN 8.650 - 62 T C 175.480 - 62 T CA 67.340 - 62 T CB 67.940 - 62 T N 120.452 - 63 K HA 3.580 - 63 K HN 7.860 - 63 K C 176.980 - 63 K CA 60.040 - 63 K CB 29.740 - 63 K N 120.252 - 64 K HA 3.940 - 64 K HN 7.960 - 64 K C 178.780 - 64 K CA 58.940 - 64 K CB 31.740 - 64 K N 117.752 - 65 M HA 3.930 - 65 M HN 7.740 - 65 M C 179.080 - 65 M CA 59.340 - 65 M CB 32.840 - 65 M N 116.652 - 66 V HA 4.160 - 66 V HN 8.180 - 66 V C 177.480 - 66 V CA 64.040 - 66 V CB 31.240 - 66 V N 108.252 - 67 E HA 3.970 - 67 E HN 8.730 - 67 E C 177.880 - 67 E CA 59.040 - 67 E CB 29.140 - 67 E N 121.252 - 68 N HA 4.710 - 68 N HN 7.360 - 68 N C 174.480 - 68 N CA 53.040 - 68 N CB 38.340 - 68 N N 113.952 - 69 A HA 4.530 - 69 A HN 6.730 - 69 A C 177.780 - 69 A CA 51.140 - 69 A CB 19.240 - 69 A N 121.752 - 70 K HA 4.380 - 70 K HN 10.140 - 70 K C 177.680 - 70 K CA 57.540 - 70 K CB 31.940 - 70 K N 125.852 - 71 K HA 4.680 - 71 K HN 8.870 - 71 K C 174.680 - 71 K CA 55.140 - 71 K CB 35.440 - 71 K N 121.752 - 72 I HA 5.270 - 72 I HN 8.890 - 72 I C 175.380 - 72 I CA 58.340 - 72 I CB 38.240 - 72 I N 129.352 - 73 E HA 5.260 - 73 E HN 8.810 - 73 E C 174.980 - 73 E CA 53.540 - 73 E N 123.652 - 74 V HA 4.590 - 74 V HN 9.560 - 74 V C 174.180 - 74 V CA 59.440 - 74 V CB 34.440 - 74 V N 118.152 - 75 E HA 5.150 - 75 E HN 8.900 - 75 E C 175.480 - 75 E CA 54.240 - 75 E CB 35.440 - 75 E N 127.452 - 76 F HA 4.810 - 76 F HN 8.770 - 76 F C 175.480 - 76 F CA 59.140 - 76 F CB 39.640 - 76 F CG 139.840 - 76 F N 127.152 - 77 D HA 5.290 - 77 D HN 9.380 - 77 D C 177.280 - 77 D CA 51.640 - 77 D CB 42.840 - 77 D N 123.852 - 78 K HA 4.250 - 78 K HN 10.440 - 78 K C 177.080 - 78 K CA 57.540 - 78 K CB 33.440 - 78 K N 119.452 - 79 G HA2 3.310 - 79 G HA3 4.380 - 79 G HN 8.560 - 79 G C 173.480 - 79 G CA 44.340 - 79 G N 111.252 - 80 Q HA 4.170 - 80 Q HN 8.560 - 80 Q C 176.780 - 80 Q CA 57.040 - 80 Q CB 28.840 - 80 Q N 125.252 - 81 R HA 4.170 - 81 R HN 8.590 - 81 R C 176.180 - 81 R CA 57.640 - 81 R CB 33.640 - 81 R N 122.052 - 82 T HA 5.600 - 82 T HN 7.360 - 82 T C 174.680 - 82 T CA 57.940 - 82 T CB 72.340 - 82 T N 107.252 - 83 D HA 4.720 - 83 D HN 8.700 - 83 D C 178.780 - 83 D CA 51.540 - 83 D CB 41.840 - 83 D N 121.352 - 84 K HA 4.050 - 84 K HN 8.200 - 84 K C 176.380 - 84 K CA 57.840 - 84 K CB 31.240 - 84 K N 117.252 - 85 Y HA 4.620 - 85 Y HN 7.980 - 85 Y C 176.080 - 85 Y CA 56.740 - 85 Y CB 37.840 - 85 Y CG 130.640 - 85 Y N 119.252 - 86 G HA2 3.630 - 86 G HA3 4.230 - 86 G HN 8.140 - 86 G C 173.980 - 86 G CA 45.140 - 86 G N 108.752 - 87 R HA 4.470 - 87 R HN 8.520 - 87 R C 176.980 - 87 R CA 54.940 - 87 R CG 28.140 - 87 R N 121.752 - 88 G HA2 2.730 - 88 G HA3 4.480 - 88 G HN 8.830 - 88 G C 171.880 - 88 G CA 44.640 - 88 G N 108.852 - 89 L HA 5.130 - 89 L HN 8.340 - 89 L C 174.980 - 89 L CA 52.840 - 89 L CB 42.440 - 89 L N 126.052 - 90 A HA 4.850 - 90 A HN 7.650 - 90 A C 177.080 - 90 A CA 50.440 - 90 A CB 23.840 - 90 A N 120.852 - 91 Y HA 4.650 - 91 Y HN 9.020 - 91 Y C 174.480 - 91 Y CA 57.540 - 91 Y N 122.852 - 92 I HA 4.950 - 92 I HN 7.930 - 92 I C 173.780 - 92 I CA 58.340 - 92 I CB 38.940 - 92 I N 123.052 - 93 Y HA 5.100 - 93 Y HN 9.550 - 93 Y C 173.980 - 93 Y CA 56.040 - 93 Y CB 41.140 - 93 Y N 126.752 - 94 A HA 4.990 - 94 A HN 9.290 - 94 A C 175.680 - 94 A CA 49.540 - 94 A CB 20.640 - 94 A N 126.352 - 95 D HA 4.440 - 95 D HN 9.720 - 95 D C 176.080 - 95 D CA 56.240 - 95 D CB 39.440 - 95 D N 127.752 - 96 G HA2 3.660 - 96 G HA3 4.230 - 96 G HN 9.340 - 96 G C 173.880 - 96 G CA 44.940 - 96 G N 103.452 - 97 K HA 4.670 - 97 K HN 7.890 - 97 K C 175.980 - 97 K CA 54.040 - 97 K CB 32.940 - 97 K N 121.952 - 98 M HA 3.850 - 98 M HN 9.250 - 98 M C 177.480 - 98 M CA 55.740 - 98 M CB 34.440 - 98 M N 127.252 - 99 V HA 3.740 - 99 V HN 10.150 - 99 V C 177.180 - 99 V CA 65.740 - 99 V CB 31.840 - 99 V N 136.252 - 100 N HA 4.060 - 100 N HN 9.680 - 100 N C 174.180 - 100 N CA 56.840 - 100 N CB 34.840 - 100 N N 108.852 - 101 E HA 3.700 - 101 E HN 6.170 - 101 E C 176.180 - 101 E CA 59.240 - 101 E CB 29.740 - 101 E CG 35.240 - 101 E N 113.052 - 102 A HA 4.080 - 102 A HN 7.870 - 102 A C 179.580 - 102 A CA 55.040 - 102 A CB 18.040 - 102 A N 123.152 - 103 L HA 3.340 - 103 L HN 8.050 - 103 L C 178.780 - 103 L CA 57.740 - 103 L CB 44.840 - 103 L N 116.452 - 104 V HA 3.920 - 104 V HN 6.840 - 104 V C 180.280 - 104 V CA 64.740 - 104 V CB 32.040 - 104 V N 116.852 - 105 R HA 4.130 - 105 R HN 9.140 - 105 R C 176.080 - 105 R CA 56.740 - 105 R CB 31.440 - 105 R N 123.452 - 106 Q HA 4.340 - 106 Q HN 7.200 - 106 Q C 175.680 - 106 Q CA 53.740 - 106 Q CB 28.140 - 106 Q N 112.652 - 107 G HA2 4.010 - 107 G HA3 4.280 - 107 G HN 8.100 - 107 G C 172.480 - 107 G CA 46.140 - 107 G N 107.352 - 108 L HA 4.360 - 108 L HN 7.790 - 108 L C 172.880 - 108 L CA 53.140 - 108 L CB 43.240 - 108 L N 115.652 - 109 A HA 4.440 - 109 A HN 7.090 - 109 A C 174.680 - 109 A CA 50.040 - 109 A CB 24.440 - 109 A N 113.952 - 110 K HA 5.110 - 110 K HN 8.140 - 110 K C 175.480 - 110 K CA 53.740 - 110 K CB 35.340 - 110 K N 118.452 - 111 V HA 4.500 - 111 V HN 9.050 - 111 V C 176.380 - 111 V CA 63.140 - 111 V CB 30.740 - 111 V N 122.952 - 112 A HA 4.230 - 112 A HN 7.920 - 112 A C 174.380 - 112 A CA 50.840 - 112 A CB 22.440 - 112 A N 132.052 - 113 Y HA 3.970 - 113 Y HN 7.980 - 113 Y C 173.980 - 113 Y CA 58.040 - 113 Y CB 36.340 - 113 Y CG 131.140 - 113 Y N 116.052 - 114 V HA 3.750 - 114 V HN 7.630 - 114 V C 174.480 - 114 V CA 61.740 - 114 V CB 31.540 - 114 V N 123.352 - 116 K HA 3.970 - 116 K HN 8.650 - 116 K CA 55.840 - 116 K CB 31.540 - 116 K N 125.752 - 117 P HA 4.610 - 117 P C 175.380 - 117 P CA 63.840 - 118 N HA 5.290 - 118 N HN 8.600 - 118 N C 174.180 - 118 N CA 51.340 - 118 N CB 36.140 - 118 N N 128.052 - 119 N HA 4.910 - 119 N HN 8.130 - 119 N C 177.880 - 119 N CA 51.840 - 119 N CB 39.440 - 119 N N 118.152 - 120 T HA 3.880 - 120 T HN 10.630 - 120 T C 176.280 - 120 T CA 68.740 - 120 T CB 66.340 - 120 T N 124.152 - 121 H HA 5.480 - 121 H HN 6.930 - 121 H C 174.180 - 121 H CA 53.140 - 121 H CB 28.640 - 121 H N 112.452 - 122 E HA 3.710 - 122 E HN 7.580 - 122 E C 177.180 - 122 E CA 60.940 - 122 E CB 27.140 - 122 E N 120.752 - 123 Q HA 4.010 - 123 Q HN 8.860 - 123 Q C 178.380 - 123 Q CA 59.440 - 123 Q CB 27.140 - 123 Q N 117.952 - 125 L HA 4.030 - 125 L HN 7.840 - 125 L C 178.980 - 125 L CA 58.440 - 125 L CB 40.740 - 125 L CG 28.940 - 125 L N 119.452 - 126 R HA 4.040 - 126 R HN 8.950 - 126 R C 179.580 - 126 R CA 60.040 - 126 R CG 28.940 - 126 R N 119.352 - 127 K HA 4.160 - 127 K HN 8.170 - 127 K C 179.680 - 127 K CA 59.540 - 127 K CB 31.140 - 127 K N 122.752 - 128 S HA 4.320 - 128 S HN 7.820 - 128 S C 175.580 - 128 S CA 63.140 - 128 S CB 62.140 - 128 S N 118.352 - 129 E HA 3.930 - 129 E HN 8.520 - 129 E C 177.280 - 129 E CA 59.140 - 129 E N 125.252 - 130 A HA 3.860 - 130 A HN 7.990 - 130 A C 180.880 - 130 A CA 54.640 - 130 A CB 17.440 - 130 A N 120.152 - 131 Q HA 4.010 - 131 Q HN 7.560 - 131 Q C 177.280 - 131 Q CA 58.440 - 131 Q CB 27.940 - 131 Q N 118.652 - 132 A HA 3.970 - 132 A HN 7.950 - 132 A C 179.480 - 132 A CA 55.440 - 132 A CB 18.240 - 132 A N 123.452 - 133 K HA 3.420 - 133 K HN 8.160 - 133 K C 180.680 - 133 K CA 59.240 - 133 K CB 32.240 - 133 K N 117.752 - 134 K HA 3.980 - 134 K HN 7.830 - 134 K C 178.580 - 134 K CA 58.940 - 134 K CB 31.940 - 134 K N 122.652 - 135 E HA 4.070 - 135 E HN 7.650 - 135 E C 175.980 - 135 E CA 56.340 - 135 E CB 29.840 - 135 E N 116.852 - 136 K HA 3.570 - 136 K HN 7.860 - 136 K C 175.080 - 136 K CA 56.440 - 136 K CB 33.040 - 136 K N 117.152 - 137 L HA 4.210 - 137 L HN 7.680 - 137 L C 178.480 - 137 L CA 54.740 - 137 L CB 43.840 - 137 L CG 26.340 - 137 L N 117.752 - 138 N HA 3.930 - 138 N HN 9.060 - 138 N C 176.480 - 138 N CA 56.140 - 138 N N 119.552 - 139 I HA 3.350 - 139 I HN 8.440 - 139 I C 176.480 - 139 I CA 65.440 - 139 I CB 36.940 - 139 I N 124.552 - 140 W HA 4.910 - 140 W HN 7.830 - 140 W C 176.180 - 140 W CA 54.440 - 140 W CB 29.640 - 140 W CG 110.940 - 140 W N 120.352 - 141 S HA 4.240 - 141 S HN 8.050 - 141 S C 175.180 - 141 S CA 59.540 - 141 S CB 64.040 - 141 S N 116.352 - 142 E HA 4.450 - 142 E HN 7.920 - 142 E C 176.080 - 142 E CA 59.640 - 142 E CB 30.040 - 142 E N 121.552 - 143 D HA 4.680 - 143 D HN 8.300 - 143 D C 175.980 - 143 D CB 41.140 - 143 D N 121.452 - 144 N C 174.980 - 144 N N 119.752 - 145 A C 177.480 - 145 A N 124.252 - 146 D C 176.280 - 146 D N 119.152 - 147 S C 175.180 - 147 S N 115.952 - 148 G HN 8.410 - 148 G C 173.380 - 148 G N 111.152 - 149 Q N 125.252 - -S2 -7 0.706185551528 L -8 0.728017017025 H -9 0.762739087049 K -10 0.8172952838 E -11 0.846381552899 P -12 0.854206170948 A -13 0.813779230996 T -14 0.790722138662 L -15 0.786469364142 I -16 0.80705036986 K -17 0.801262210322 A -18 0.783041680616 I -19 0.769701998682 D -20 0.788335564279 G -21 0.829254571818 D -22 0.876799807026 T -23 0.91042458784 V -24 0.914787314306 K -25 0.911793962999 L -26 0.890292776195 M -27 0.865235289604 Y -28 0.825816393763 K -29 0.799687924906 G -30 0.797352113841 Q -31 0.81640665215 P -32 0.843984138274 M -33 0.869512600956 T -34 0.876975749833 F -35 0.864817478715 R -36 0.814224629785 L -37 0.823337143389 L -38 0.845625339691 L -39 0.897826023739 V -40 0.848259770539 D -41 0.769979423798 T -42 0.586161342746 P -43 0.379874042724 E -44 0.23720192898 T -45 0.163473066008 K -46 0.165376026959 H -52 0.659145205998 E -53 0.751554909025 K -54 0.826425767464 Y -55 0.850713175762 G -56 0.844276526135 P -57 0.843797943313 E -58 0.830963702525 A -60 0.853683662591 A -61 0.884940078064 F -62 0.904364976485 T -63 0.90732702584 K -64 0.900733777739 K -65 0.894928300099 M -66 0.867188179033 V -67 0.842770327383 E -68 0.807381232968 N -69 0.808526060167 A -70 0.82894679674 K -71 0.86907528644 K -72 0.898479364513 I -73 0.90344202009 E -74 0.893307811226 V -75 0.874295530447 E -76 0.84205467305 F -77 0.827708453924 D -78 0.795609537488 K -79 0.778878251581 G -80 0.786543823061 Q -81 0.822676638037 R -82 0.865553856123 T -83 0.831636225368 D -84 0.762452682237 K -85 0.700883787359 Y -86 0.705271499071 G -87 0.762274243999 R -88 0.840649570802 G -89 0.877035911522 L -90 0.881687941472 A -91 0.878753669705 Y -92 0.889905245114 I -93 0.899625969041 Y -94 0.897620767583 A -95 0.874252810743 D -96 0.842079538206 G -97 0.844133825911 K -98 0.868075783749 M -99 0.909991210858 V -100 0.920232137263 N -101 0.914245858215 E -102 0.902509094671 A -103 0.887338710727 L -104 0.867042745853 V -105 0.826315057636 R -106 0.82250575747 Q -107 0.836603546764 G -108 0.883486875975 L -109 0.896198165312 A -110 0.886174310205 K -111 0.857307547664 V -112 0.829260566803 A -113 0.802865052536 Y -114 0.786634724044 V -116 0.798377144922 K -117 0.817600804326 P -118 0.85791948242 N -119 0.884606653281 N -120 0.920200533215 T -121 0.919880855231 H -122 0.916175945116 E -123 0.900670029975 Q -125 0.888097303911 L -126 0.888564501901 R -127 0.884084177606 K -128 0.88457233636 S -129 0.881969065757 E -130 0.881795373431 A -131 0.883225898577 Q -132 0.887650499496 A -133 0.884905451422 K -134 0.859920277267 K -135 0.825859154496 E -136 0.820687133906 K -137 0.836935018333 L -138 0.868627529803 N -139 0.862704813407 I -140 0.829074477204 W -141 0.78396578405 S -142 0.65011954907 E -143 0.529939585635 D -144 0.419146242591 N -145 0.370096504592 A -146 0.315525862286 D -147 0.28159058564 S -148 0.227581953974 G -149 0.213126531095 Q - -pH -5.10 diff --git a/train_model/shifts/4056.tab b/train_model/shifts/4056.tab deleted file mode 100644 index 1f0f8f2..0000000 --- a/train_model/shifts/4056.tab +++ /dev/null @@ -1,996 +0,0 @@ -REMARK 3 Q C 175.750 20.360 11.020 -REMARK 3 Q CA 54.440 20.360 11.020 -REMARK 75 K HN 8.010 19.810 11.020 -REMARK 75 K HA 4.150 19.810 11.020 -REMARK 75 K N 119.700 19.810 11.020 -REMARK 80 D HN 8.400 21.050 11.020 -REMARK 80 D HA 4.790 21.050 11.020 -REMARK 80 D N 123.230 21.050 11.020 -REMARK 133 D HN 8.400 17.767 11.020 -REMARK 133 D HA 4.530 17.767 11.020 -REMARK 133 D C 177.710 17.767 11.020 -REMARK 133 D CA 53.630 17.767 11.020 -REMARK 133 D CB 40.130 17.767 11.020 -REMARK 133 D N 120.720 17.767 11.020 -REMARK 134 G HN 10.290 19.987 11.020 -REMARK 134 G HA2 4.110 19.987 11.020 -REMARK 134 G HA3 3.490 19.987 11.020 -REMARK 134 G C 172.950 19.987 11.020 -REMARK 134 G CA 45.870 19.987 11.020 -REMARK 134 G N 112.480 19.987 11.020 -REMARK 146 T HN 7.530 24.073 11.020 -REMARK 146 T HA 4.340 24.073 11.020 -REMARK 146 T C 174.310 24.073 11.020 -REMARK 146 T CA 61.870 24.073 11.020 -REMARK 146 T CB 70.270 24.073 11.020 -REMARK 146 T N 108.240 24.073 11.020 -REMARK 147 A HN 7.540 28.997 11.020 -REMARK 147 A HA 4.320 28.997 11.020 -REMARK 147 A C 176.800 28.997 11.020 -REMARK 147 A CA 52.910 28.997 11.020 -REMARK 147 A CB 19.290 28.997 11.020 -REMARK 147 A N 126.240 28.997 11.020 - -DATA SEQUENCE ADQLTEEQIA EFKEAFSLFD KDGDGTITTK ELGTVMRSLG QNPTEAELQD -DATA SEQUENCE MINEVDADGN GTIDFPEFLT MMARKMKDTD SEEEIREAFR VFDKDGNGYI -DATA SEQUENCE SAAELRHVMT NLGEKLTDEE VDEMIREADI DGDGQVNYEE FVQMMTAK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 4 L HN 8.240 - 4 L HA 4.700 - 4 L C 177.700 - 4 L CA 54.440 - 4 L CB 43.700 - 4 L N 122.880 - 5 T HN 8.660 - 5 T HA 4.540 - 5 T C 175.600 - 5 T CA 60.360 - 5 T CB 70.240 - 5 T N 112.760 - 6 E HN 9.030 - 6 E HA 4.030 - 6 E C 179.590 - 6 E CA 60.090 - 6 E CB 29.230 - 6 E CG 36.720 - 6 E N 120.390 - 7 E HN 8.730 - 7 E HA 4.020 - 7 E C 178.840 - 7 E CA 59.600 - 7 E CB 29.430 - 7 E CG 36.480 - 7 E N 119.330 - 8 Q HN 7.730 - 8 Q HA 3.960 - 8 Q C 177.960 - 8 Q CA 58.680 - 8 Q CB 29.300 - 8 Q CG 34.820 - 8 Q N 119.630 - 9 I HN 8.400 - 9 I HA 3.750 - 9 I C 177.930 - 9 I CA 66.350 - 9 I CB 37.870 - 9 I N 119.450 - 10 A HN 8.020 - 10 A HA 4.180 - 10 A C 181.230 - 10 A CA 55.440 - 10 A CB 17.940 - 10 A N 121.020 - 11 E HN 7.820 - 11 E HA 4.260 - 11 E C 180.290 - 11 E CA 59.500 - 11 E CB 29.370 - 11 E CG 36.550 - 11 E N 119.240 - 12 F HN 8.530 - 12 F HA 5.030 - 12 F C 178.990 - 12 F CA 59.740 - 12 F CB 37.910 - 12 F N 118.970 - 13 K HN 9.150 - 13 K HA 4.060 - 13 K C 179.390 - 13 K CA 60.020 - 13 K CB 31.870 - 13 K CG 25.640 - 13 K N 123.230 - 14 E HN 7.870 - 14 E HA 4.210 - 14 E C 179.770 - 14 E CA 59.520 - 14 E CB 29.270 - 14 E CG 36.460 - 14 E N 120.290 - 15 A HN 7.990 - 15 A HA 4.260 - 15 A C 178.250 - 15 A CA 55.410 - 15 A CB 18.380 - 15 A N 122.020 - 16 F HN 8.750 - 16 F HA 3.430 - 16 F C 178.000 - 16 F CA 62.150 - 16 F CB 39.950 - 16 F N 118.520 - 17 S HN 8.140 - 17 S HA 4.150 - 17 S C 174.630 - 17 S CA 61.410 - 17 S CB 63.420 - 17 S N 113.130 - 18 L HN 7.430 - 18 L HA 4.030 - 18 L C 176.590 - 18 L CA 57.250 - 18 L CB 41.420 - 18 L CG 26.640 - 18 L N 120.660 - 19 F HN 7.050 - 19 F HA 4.270 - 19 F CA 59.160 - 19 F CB 41.590 - 19 F N 112.820 - 20 D HN 7.800 - 20 D HA 4.660 - 20 D C 177.360 - 20 D CA 52.330 - 20 D CB 39.310 - 20 D N 116.690 - 21 K HN 7.750 - 21 K HA 4.050 - 21 K C 178.420 - 21 K CA 58.140 - 21 K CB 32.550 - 21 K CG 24.360 - 21 K N 123.970 - 22 D HN 8.130 - 22 D HA 4.660 - 22 D C 177.890 - 22 D CA 52.860 - 22 D CB 39.550 - 22 D N 114.030 - 23 G HN 7.710 - 23 G HA2 3.940 - 23 G HA3 3.940 - 23 G C 175.340 - 23 G CA 47.260 - 23 G N 109.180 - 24 D HN 8.510 - 24 D HA 4.570 - 24 D CA 53.940 - 24 D CB 40.440 - 24 D N 120.800 - 25 G HN 10.580 - 25 G HA2 4.450 - 25 G HA3 3.790 - 25 G C 174.020 - 25 G CA 45.440 - 25 G N 112.700 - 26 T HN 8.270 - 26 T HA 5.490 - 26 T C 173.370 - 26 T CA 59.650 - 26 T CB 72.770 - 26 T N 112.110 - 27 I HN 10.000 - 27 I HA 4.920 - 27 I C 176.300 - 27 I CA 60.810 - 27 I CB 40.030 - 27 I N 126.880 - 28 T HN 8.430 - 28 T HA 4.960 - 28 T C 176.770 - 28 T CA 59.300 - 28 T CB 72.530 - 28 T N 116.310 - 29 T HN 9.240 - 29 T HA 3.800 - 29 T C 177.400 - 29 T CA 66.380 - 29 T CB 68.050 - 29 T N 112.530 - 30 K HN 7.600 - 30 K HA 4.160 - 30 K C 180.080 - 30 K CA 59.160 - 30 K CB 32.440 - 30 K CG 24.940 - 30 K N 120.720 - 31 E HN 7.800 - 31 E HA 4.050 - 31 E C 179.220 - 31 E CA 59.740 - 31 E CB 29.440 - 31 E CG 38.680 - 31 E N 122.070 - 32 L HN 8.590 - 32 L HA 4.180 - 32 L C 178.950 - 32 L CA 58.310 - 32 L CB 42.270 - 32 L CG 29.510 - 32 L N 120.240 - 33 G HN 8.730 - 33 G HA2 3.950 - 33 G HA3 3.470 - 33 G C 175.140 - 33 G CA 48.410 - 33 G N 105.350 - 34 T HN 8.090 - 34 T HA 3.980 - 34 T C 177.170 - 34 T CA 67.100 - 34 T CB 68.970 - 34 T N 118.410 - 35 V HN 7.660 - 35 V HA 3.650 - 35 V C 178.550 - 35 V CA 66.690 - 35 V CB 31.490 - 35 V N 122.120 - 36 M HN 8.350 - 36 M HA 3.920 - 36 M C 179.090 - 36 M CA 59.440 - 36 M CB 31.780 - 36 M CG 33.170 - 36 M N 117.060 - 37 R HN 8.620 - 37 R HA 4.760 - 37 R C 179.210 - 37 R CA 59.040 - 37 R CB 30.120 - 37 R N 118.840 - 38 S HN 8.030 - 38 S HA 4.390 - 38 S C 174.840 - 38 S CA 62.680 - 38 S CB 62.680 - 38 S N 119.110 - 39 L HN 7.330 - 39 L HA 4.410 - 39 L C 176.800 - 39 L CA 54.220 - 39 L CB 41.760 - 39 L N 119.130 - 40 G HN 7.830 - 40 G HA2 4.190 - 40 G HA3 3.840 - 40 G C 174.560 - 40 G CA 45.690 - 40 G N 106.650 - 41 Q HN 7.850 - 41 Q HA 4.430 - 41 Q CA 53.570 - 41 Q CB 30.150 - 41 Q N 117.720 - 42 N HN 8.630 - 42 N HA 5.190 - 42 N CA 51.190 - 42 N CB 39.130 - 42 N N 116.290 - 43 P HA 4.760 - 43 P C 177.660 - 43 P CA 62.360 - 43 P CB 31.850 - 43 P CG 27.570 - 44 T HN 8.770 - 44 T HA 4.480 - 44 T C 175.340 - 44 T CA 60.460 - 44 T CB 71.070 - 44 T N 112.700 - 45 E HN 8.770 - 45 E HA 4.010 - 45 E C 178.310 - 45 E CA 60.010 - 45 E CB 28.920 - 45 E CG 36.320 - 45 E N 120.550 - 46 A HN 8.220 - 46 A HA 4.140 - 46 A C 177.940 - 46 A CA 55.010 - 46 A CB 18.190 - 46 A N 120.550 - 47 E HN 7.680 - 47 E HA 4.040 - 47 E C 180.000 - 47 E CA 59.020 - 47 E CB 29.780 - 47 E CG 37.430 - 47 E N 118.670 - 48 L HN 8.060 - 48 L HA 3.970 - 48 L C 178.770 - 48 L CA 57.840 - 48 L CB 42.480 - 48 L CG 26.170 - 48 L N 119.660 - 49 Q HN 8.210 - 49 Q HA 3.870 - 49 Q C 178.530 - 49 Q CA 58.770 - 49 Q CB 28.580 - 49 Q CG 34.240 - 49 Q N 118.200 - 50 D HN 8.100 - 50 D HA 4.470 - 50 D C 179.090 - 50 D CA 57.610 - 50 D CB 40.570 - 50 D N 119.880 - 51 M HN 7.950 - 51 M HA 4.190 - 51 M C 179.050 - 51 M CA 59.620 - 51 M CB 33.850 - 51 M CG 32.700 - 51 M N 119.000 - 52 I HN 7.870 - 52 I HA 3.840 - 52 I C 178.440 - 52 I CA 64.390 - 52 I CB 36.880 - 52 I N 118.160 - 53 N HN 8.750 - 53 N HA 4.510 - 53 N C 177.420 - 53 N CA 55.980 - 53 N CB 38.210 - 53 N N 117.910 - 54 E HN 7.570 - 54 E HA 4.130 - 54 E C 177.400 - 54 E CA 58.880 - 54 E CB 30.360 - 54 E CG 36.460 - 54 E N 116.280 - 55 V HN 7.230 - 55 V HA 4.300 - 55 V C 175.280 - 55 V CA 60.960 - 55 V CB 33.100 - 55 V N 111.260 - 56 D HN 7.700 - 56 D HA 4.540 - 56 D C 176.080 - 56 D CA 53.770 - 56 D CB 40.620 - 56 D N 121.220 - 57 A HN 8.080 - 57 A HA 4.280 - 57 A C 178.870 - 57 A CA 54.440 - 57 A CB 19.850 - 57 A N 131.140 - 58 D HN 8.250 - 58 D HA 4.690 - 58 D C 178.110 - 58 D CA 52.790 - 58 D CB 39.910 - 58 D N 113.940 - 59 G HN 7.600 - 59 G HA2 3.950 - 59 G HA3 3.950 - 59 G C 175.120 - 59 G CA 47.230 - 59 G N 108.320 - 60 N HN 8.190 - 60 N HA 4.680 - 60 N CA 52.770 - 60 N CB 37.570 - 60 N N 118.660 - 61 G HN 10.610 - 61 G HA2 4.330 - 61 G HA3 3.560 - 61 G C 173.410 - 61 G CA 45.650 - 61 G N 113.280 - 62 T HN 7.700 - 62 T HA 4.890 - 62 T C 173.370 - 62 T CA 59.350 - 62 T CB 72.250 - 62 T N 108.260 - 63 I HN 8.850 - 63 I HA 5.350 - 63 I C 175.770 - 63 I CA 58.690 - 63 I CB 39.020 - 63 I N 124.060 - 64 D HN 8.960 - 64 D HA 5.570 - 64 D C 176.160 - 64 D CA 52.060 - 64 D CB 42.270 - 64 D N 128.310 - 65 F HN 8.980 - 65 F HA 4.060 - 65 F CA 51.930 - 65 F CB 35.710 - 65 F N 118.270 - 66 P HA 3.900 - 66 P C 178.550 - 66 P CA 66.850 - 66 P CB 30.680 - 66 P CG 28.470 - 67 E HN 8.400 - 67 E HA 4.060 - 67 E C 179.550 - 67 E CA 59.180 - 67 E CB 29.730 - 67 E CG 37.710 - 67 E N 117.870 - 68 F HN 8.740 - 68 F HA 3.820 - 68 F C 176.550 - 68 F CA 61.390 - 68 F CB 40.750 - 68 F N 123.780 - 69 L HN 8.960 - 69 L HA 3.360 - 69 L CA 57.760 - 69 L CB 41.350 - 69 L CG 24.840 - 69 L N 119.880 - 70 T HN 7.850 - 70 T HA 3.730 - 70 T C 176.370 - 70 T CA 66.660 - 70 T CB 68.680 - 70 T N 115.180 - 71 M HN 7.340 - 71 M HA 3.830 - 71 M C 177.860 - 71 M CA 59.620 - 71 M CB 33.620 - 71 M CG 30.840 - 71 M N 120.660 - 72 M HN 7.990 - 72 M HA 3.850 - 72 M C 179.060 - 72 M CA 56.260 - 72 M CB 30.460 - 72 M CG 32.160 - 72 M N 118.100 - 73 A HN 8.290 - 73 A HA 4.020 - 73 A C 179.960 - 73 A CA 54.480 - 73 A CB 18.180 - 73 A N 120.980 - 74 R HN 7.360 - 74 R HA 4.050 - 74 R CA 58.460 - 74 R CB 30.100 - 74 R N 116.950 - 83 E HN 8.480 - 83 E N 118.400 - 84 E HN 8.080 - 84 E C 177.510 - 85 I HN 7.970 - 85 I HA 3.880 - 85 I C 178.240 - 85 I CA 65.250 - 85 I CB 37.410 - 85 I N 120.280 - 86 R HN 8.490 - 86 R HA 4.210 - 86 R C 177.720 - 86 R CA 60.130 - 86 R CB 29.760 - 86 R CG 27.310 - 86 R N 121.120 - 87 E HN 8.070 - 87 E HA 4.210 - 87 E C 179.070 - 87 E CA 59.250 - 87 E CB 29.310 - 87 E CG 36.330 - 87 E N 118.310 - 88 A HN 8.130 - 88 A HA 4.310 - 88 A C 178.830 - 88 A CA 55.400 - 88 A CB 17.980 - 88 A N 121.350 - 89 F HN 8.590 - 89 F HA 3.320 - 89 F C 177.380 - 89 F CA 62.280 - 89 F CB 39.330 - 89 F N 118.310 - 90 R HN 7.930 - 90 R HA 3.870 - 90 R C 177.940 - 90 R CA 58.910 - 90 R CB 30.370 - 90 R N 115.870 - 91 V HN 7.540 - 91 V HA 3.590 - 91 V C 177.210 - 91 V CA 65.670 - 91 V CB 31.390 - 91 V N 117.650 - 92 F HN 7.040 - 92 F HA 4.310 - 92 F C 176.580 - 92 F CA 60.350 - 92 F CB 41.480 - 92 F N 114.040 - 93 D HN 7.900 - 93 D HA 4.680 - 93 D C 177.720 - 93 D CA 52.280 - 93 D CB 38.670 - 93 D N 116.580 - 94 K HN 7.770 - 94 K HA 3.980 - 94 K C 178.870 - 94 K CA 58.760 - 94 K CB 32.380 - 94 K CG 23.930 - 94 K N 125.350 - 95 D HN 8.300 - 95 D HA 4.610 - 95 D C 178.430 - 95 D CA 52.980 - 95 D CB 39.650 - 95 D N 114.350 - 96 G HN 7.820 - 96 G HA2 3.890 - 96 G HA3 3.890 - 96 G C 177.870 - 96 G CA 47.140 - 96 G N 109.100 - 97 N HN 8.430 - 97 N HA 4.700 - 97 N CA 52.810 - 97 N CB 38.160 - 97 N N 119.530 - 98 G HN 10.650 - 98 G HA2 4.160 - 98 G HA3 3.540 - 98 G C 172.890 - 98 G CA 45.030 - 98 G N 112.470 - 99 Y HN 7.730 - 99 Y HA 5.120 - 99 Y C 174.940 - 99 Y CA 56.250 - 99 Y CB 42.770 - 99 Y N 116.120 - 100 I HN 10.210 - 100 I HA 4.760 - 100 I C 175.580 - 100 I CA 61.430 - 100 I CB 39.250 - 100 I N 127.370 - 101 S HN 9.050 - 101 S HA 4.980 - 101 S C 175.420 - 101 S CA 55.730 - 101 S CB 67.030 - 101 S N 123.720 - 102 A HN 9.320 - 102 A HA 3.970 - 102 A C 179.420 - 102 A CA 55.840 - 102 A CB 18.060 - 102 A N 122.980 - 103 A HN 8.250 - 103 A HA 4.090 - 103 A C 181.550 - 103 A CA 55.170 - 103 A CB 18.400 - 103 A N 118.200 - 104 E HN 7.920 - 104 E HA 4.080 - 104 E C 179.090 - 104 E CA 59.580 - 104 E CB 28.960 - 104 E CG 38.260 - 104 E N 120.380 - 105 L HN 8.420 - 105 L HA 4.210 - 105 L CA 58.560 - 105 L CB 42.120 - 105 L CG 26.430 - 105 L N 120.460 - 106 R HN 8.740 - 106 R HA 3.720 - 106 R C 178.330 - 106 R CA 60.010 - 106 R CB 30.540 - 106 R N 117.330 - 107 H HN 8.220 - 107 H HA 4.330 - 107 H C 178.530 - 107 H CA 60.070 - 107 H CB 30.630 - 107 H N 120.320 - 108 V HN 8.060 - 108 V HA 3.590 - 108 V C 178.240 - 108 V CA 67.030 - 108 V CB 31.920 - 108 V N 118.600 - 109 M HN 8.230 - 109 M HA 4.320 - 109 M C 179.040 - 109 M CA 57.750 - 109 M CB 30.950 - 109 M CG 33.560 - 109 M N 115.080 - 110 T HN 8.460 - 110 T HA 4.130 - 110 T C 178.620 - 110 T CA 66.610 - 110 T CB 69.430 - 110 T N 115.920 - 111 N HN 7.920 - 111 N HA 4.480 - 111 N C 176.920 - 111 N CA 55.960 - 111 N CB 37.850 - 111 N N 123.360 - 112 L HN 7.780 - 112 L HA 4.310 - 112 L C 176.740 - 112 L CA 55.390 - 112 L CB 42.490 - 112 L N 118.210 - 113 G HN 7.750 - 113 G HA2 4.320 - 113 G HA3 3.720 - 113 G C 174.450 - 113 G CA 45.150 - 113 G N 105.640 - 114 E HN 7.960 - 114 E HA 4.460 - 114 E C 175.250 - 114 E CA 54.810 - 114 E CB 30.580 - 114 E CG 35.480 - 114 E N 121.260 - 115 K HN 8.590 - 115 K HA 4.410 - 115 K C 175.550 - 115 K CA 55.530 - 115 K CB 31.910 - 115 K CG 24.720 - 115 K N 125.080 - 116 L HN 7.970 - 116 L HA 4.830 - 116 L C 177.990 - 116 L CA 53.800 - 116 L CB 45.000 - 116 L CG 26.950 - 116 L N 124.790 - 117 T HN 9.200 - 117 T HA 4.490 - 117 T C 175.610 - 117 T CA 60.500 - 117 T CB 71.050 - 117 T N 114.380 - 118 D HN 8.840 - 118 D HA 4.240 - 118 D C 178.680 - 118 D CA 57.940 - 118 D CB 39.780 - 118 D N 120.730 - 119 E HN 8.680 - 119 E HA 4.120 - 119 E C 176.300 - 119 E CA 59.900 - 119 E CB 29.090 - 119 E CG 36.900 - 119 E N 118.900 - 120 E HN 7.720 - 120 E HA 4.000 - 120 E C 179.790 - 120 E CA 59.280 - 120 E CB 30.550 - 120 E CG 37.970 - 120 E N 120.180 - 121 V HN 7.920 - 121 V HA 3.630 - 121 V C 181.550 - 121 V CA 66.540 - 121 V CB 31.380 - 121 V N 119.800 - 122 D HN 8.020 - 122 D HA 4.390 - 122 D C 179.780 - 122 D CA 57.610 - 122 D CB 40.570 - 122 D N 119.690 - 123 E HN 7.920 - 123 E HA 4.070 - 123 E CA 59.540 - 123 E CB 29.420 - 123 E CG 36.480 - 123 E N 118.900 - 124 M HN 7.700 - 124 M HA 4.150 - 124 M C 177.510 - 124 M CA 59.620 - 124 M CB 33.620 - 124 M CG 32.450 - 124 M N 119.450 - 125 I HN 7.930 - 125 I HA 3.710 - 125 I C 178.150 - 125 I CA 63.530 - 125 I CB 36.080 - 125 I N 117.810 - 126 R HN 8.260 - 126 R HA 4.120 - 126 R C 178.860 - 126 R CA 59.650 - 126 R CB 30.240 - 126 R CG 28.040 - 126 R N 117.620 - 127 E HN 7.840 - 127 E HA 4.080 - 127 E C 177.380 - 127 E CA 58.790 - 127 E CB 29.860 - 127 E CG 36.460 - 127 E N 116.800 - 128 A HN 7.350 - 128 A HA 4.570 - 128 A C 177.510 - 128 A CA 51.590 - 128 A CB 22.250 - 128 A N 118.030 - 129 D HN 8.030 - 129 D HA 4.560 - 129 D C 175.950 - 129 D CA 54.350 - 129 D CB 40.890 - 129 D N 118.030 - 130 I HN 8.270 - 130 I HA 3.980 - 130 I C 177.970 - 130 I CA 63.320 - 130 I CB 38.700 - 130 I N 127.780 - 131 D HN 8.410 - 131 D HA 4.590 - 131 D C 178.440 - 131 D CA 53.950 - 131 D CB 39.930 - 131 D N 116.740 - 132 G HN 7.670 - 132 G HA2 4.080 - 132 G HA3 3.860 - 132 G C 175.280 - 132 G CA 47.500 - 132 G N 108.460 - 135 Q HN 8.020 - 135 Q HA 5.000 - 135 Q C 175.170 - 135 Q CA 53.290 - 135 Q CB 32.690 - 135 Q CG 33.200 - 135 Q N 115.140 - 136 V HN 9.210 - 136 V HA 5.280 - 136 V C 176.000 - 136 V CA 61.750 - 136 V CB 34.000 - 136 V N 125.540 - 137 N HN 9.670 - 137 N HA 5.420 - 137 N C 175.010 - 137 N CA 51.160 - 137 N CB 38.530 - 137 N N 129.110 - 138 Y HN 8.310 - 138 Y HA 3.470 - 138 Y C 178.970 - 138 Y CA 62.450 - 138 Y CB 37.710 - 138 Y N 118.520 - 139 E HN 8.110 - 139 E HA 3.690 - 139 E C 180.430 - 139 E CA 60.260 - 139 E CB 28.900 - 139 E CG 37.130 - 139 E N 118.490 - 140 E HN 8.800 - 140 E HA 3.960 - 140 E C 179.560 - 140 E CA 58.760 - 140 E CB 29.720 - 140 E CG 37.260 - 140 E N 119.720 - 141 F HN 8.700 - 141 F HA 3.810 - 141 F C 176.720 - 141 F CA 61.900 - 141 F CB 40.130 - 141 F N 124.170 - 142 V HN 8.710 - 142 V HA 3.120 - 142 V C 179.560 - 142 V CA 67.040 - 142 V CB 31.560 - 142 V N 119.030 - 143 Q HN 7.850 - 143 Q HA 3.870 - 143 Q C 177.940 - 143 Q CA 58.910 - 143 Q CB 28.050 - 143 Q CG 34.130 - 143 Q N 119.350 - 144 M HN 7.510 - 144 M HA 4.040 - 144 M C 177.630 - 144 M CA 57.770 - 144 M CB 31.360 - 144 M CG 31.260 - 144 M N 117.800 - 145 M HN 7.620 - 145 M HA 4.010 - 145 M C 177.020 - 145 M CA 55.810 - 145 M CB 32.330 - 145 M CG 32.330 - 145 M N 114.420 - 148 K HN 7.840 - 148 K HA 4.160 - 148 K CA 57.550 - 148 K CB 33.550 - -S2 -4 0.743912559323 L -5 0.783751878419 T -6 0.864772350775 E -7 0.890202367064 E -8 0.8967364861 Q -9 0.898804775364 I -10 0.899737531178 A -11 0.897874938045 E -12 0.893678259257 F -13 0.885509723465 K -14 0.887785158427 E -15 0.88335006362 A -16 0.883985728432 F -17 0.859374810781 S -18 0.840118164015 L -19 0.82432782507 F -20 0.813270501371 D -21 0.798136239326 K -22 0.772884797919 D -23 0.762633969892 G -24 0.781328239179 D -25 0.81882878061 G -26 0.862348567551 T -27 0.881936302015 I -28 0.894827285094 T -29 0.902291915498 T -30 0.896824615188 K -31 0.884878616068 E -32 0.875248270199 L -33 0.88110811936 G -34 0.898668892264 T -35 0.908782666984 V -36 0.907704868094 M -37 0.884704055657 R -38 0.837644964317 S -39 0.786954924333 L -40 0.725479468955 G -41 0.706387609619 Q -42 0.689291459042 N -43 0.73563482152 P -44 0.771500715692 T -45 0.839393512051 E -46 0.853522957068 A -47 0.873258765161 E -48 0.878332687106 L -49 0.894241159729 Q -50 0.901348807654 D -51 0.898903343089 M -52 0.889654421932 I -53 0.876838935237 N -54 0.860875622538 E -55 0.835975915805 V -56 0.802874428188 D -57 0.773418461477 A -58 0.73898772381 D -59 0.735553225098 G -60 0.758335256022 N -61 0.817847557362 G -62 0.867713236235 T -63 0.898185868363 I -64 0.907466768035 D -65 0.910444368543 F -66 0.90416050586 P -67 0.902485470542 E -68 0.901864799888 F -69 0.9073006694 L -70 0.907828906787 T -71 0.901659482266 M -72 0.888673070871 M -73 0.876323642345 A -74 0.870231190086 R -83 0.876860623263 E -84 0.876423085622 E -85 0.877617620307 I -86 0.874307832385 R -87 0.883103487483 E -88 0.890158982997 A -89 0.903597078027 F -90 0.898765660956 R -91 0.885895352206 V -92 0.869519016676 F -93 0.849742660165 D -94 0.842924191183 K -95 0.824922506301 D -96 0.821399220235 G -97 0.817318110919 N -98 0.834485291746 G -99 0.856245349002 Y -100 0.875386325924 I -101 0.8891829673 S -102 0.892759583914 A -103 0.8925227675 A -104 0.891047362698 E -105 0.895882746467 L -106 0.906942444225 R -107 0.914336669038 H -108 0.914575082731 V -109 0.906757005804 M -110 0.888417559864 T -111 0.836610005687 N -112 0.764332002578 L -113 0.712807265526 G -114 0.702740056126 E -115 0.725719715647 K -116 0.779930664106 L -117 0.827256513437 T -118 0.879767682547 D -119 0.893858374916 E -120 0.913539083035 E -121 0.920945072693 V -122 0.922244717146 D -123 0.905976030482 E -124 0.892647688573 M -125 0.884211765482 I -126 0.880540110275 R -127 0.858355747421 E -128 0.829456152643 A -129 0.809906844556 D -130 0.808908917122 I -131 0.817388236781 D -132 0.819679198256 G -135 0.87944978576 Q -136 0.896358084621 V -137 0.911235299152 N -138 0.923820410559 Y -139 0.926535873848 E -140 0.924969360938 E -141 0.920906320004 F -142 0.916702418606 V -143 0.895771726531 Q -144 0.864906286432 M -145 0.827445832236 M -148 0.747142441594 K - -pH -6.80 diff --git a/train_model/shifts/4060.tab b/train_model/shifts/4060.tab deleted file mode 100644 index ded24a2..0000000 --- a/train_model/shifts/4060.tab +++ /dev/null @@ -1,1088 +0,0 @@ -REMARK SHIFT outlier: 18 M HA, SPARTA prediction error -2.06908 ppm -REMARK SHIFT outlier: 109 R CA, SPARTA prediction error 12.7807 ppm -REMARK SHIFT outlier: 77 L CB, SPARTA prediction error 12.238 ppm -REMARK SHIFT outlier: 164 Q CB, SPARTA prediction error 13.2023 ppm - -DATA SEQUENCE MADTLLILGD SLSAGYRMSA SAAWPALLND KWQSKTSVVN ASISGDTSQQ -DATA SEQUENCE GLARLPALLK QHQPRWVLVE LGGNDGLRGF QPQQTEQTLR QILQDVKAAN -DATA SEQUENCE AEPLLMQIRL PANYGRRYNE AFSAIYPKLA KEFDVPLLPF FMEEVYLKPQ -DATA SEQUENCE WMQDDGIHPN RDAQPFIADW MAKQLQPLVN HDSHHHHHH - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 A HA 4.209 - 2 A HN 7.510 - 2 A C 174.182 - 2 A CA 51.770 - 2 A CB 19.800 - 2 A N 118.884 - 3 D HA 4.889 - 3 D HN 8.720 - 3 D C 175.192 - 3 D CA 54.200 - 3 D CB 41.710 - 3 D N 122.344 - 4 T HA 5.269 - 4 T HN 8.620 - 4 T C 173.572 - 4 T CA 62.700 - 4 T CB 71.420 - 4 T N 118.594 - 5 L HA 5.399 - 5 L HN 9.540 - 5 L C 173.372 - 5 L CA 53.700 - 5 L CB 44.050 - 5 L N 131.094 - 6 L HA 5.399 - 6 L HN 8.720 - 6 L C 174.692 - 6 L CA 53.050 - 6 L N 129.844 - 7 I HA 4.519 - 7 I HN 9.120 - 7 I C 173.162 - 7 I CA 60.250 - 7 I CB 37.420 - 7 I N 127.974 - 8 L HA 4.729 - 8 L HN 9.050 - 8 L C 173.742 - 8 L CA 52.830 - 8 L CB 43.690 - 8 L N 132.034 - 9 G HA2 5.609 - 9 G HN 6.870 - 9 G HA3 3.789 - 9 G C 173.672 - 9 G CA 45.000 - 9 G N 112.974 - 10 D HA 5.539 - 10 D HN 7.750 - 10 D C 179.782 - 10 D CA 51.480 - 10 D CB 40.770 - 10 D N 118.904 - 12 L HA 4.729 - 12 L HN 8.040 - 12 L C 179.772 - 12 L CA 57.360 - 12 L CB 40.340 - 12 L N 119.284 - 13 S HA 4.799 - 13 S HN 7.790 - 13 S C 173.162 - 13 S CA 60.140 - 13 S CB 64.630 - 13 S N 115.174 - 14 A HA 3.949 - 14 A HN 8.230 - 14 A C 177.432 - 14 A CA 53.300 - 14 A CB 19.970 - 14 A N 121.094 - 15 G HA2 4.049 - 15 G HN 8.230 - 15 G HA3 3.589 - 15 G C 172.352 - 15 G CA 45.000 - 15 G N 103.594 - 16 Y HA 4.459 - 16 Y HN 8.260 - 16 Y C 174.792 - 16 Y CA 57.750 - 16 Y CB 39.370 - 16 Y N 126.414 - 17 R HA 3.559 - 17 R HN 8.720 - 17 R C 174.732 - 17 R CA 57.290 - 17 R CB 26.620 - 17 R N 123.904 - 18 M HN 7.230 - 18 M C 173.982 - 18 M CA 53.820 - 18 M CB 35.070 - 18 M N 112.344 - 19 S HA 4.399 - 19 S HN 8.390 - 19 S C 175.802 - 19 S CA 58.000 - 19 S CB 63.620 - 19 S N 116.404 - 20 A HA 4.119 - 20 A HN 8.770 - 20 A C 180.782 - 20 A CA 55.280 - 20 A CB 18.210 - 20 A N 128.574 - 21 S HA 4.039 - 21 S HN 7.860 - 21 S C 173.772 - 21 S CA 62.670 - 21 S CB 59.400 - 21 S N 110.154 - 22 A HA 4.349 - 22 A HN 7.500 - 22 A C 176.922 - 22 A CA 50.950 - 22 A CB 19.910 - 22 A N 122.974 - 23 A HA 4.269 - 23 A HN 6.880 - 23 A C 179.362 - 23 A CA 51.430 - 23 A CB 19.850 - 23 A N 119.534 - 24 W HA 4.739 - 24 W HN 8.980 - 24 W C 174.912 - 24 W CA 61.120 - 24 W N 119.284 - 25 P C 178.442 - 25 P CA 66.070 - 26 A HA 4.089 - 26 A HN 7.200 - 26 A C 180.482 - 26 A CA 54.320 - 26 A CB 18.270 - 26 A N 120.154 - 27 L HA 4.189 - 27 L HN 7.130 - 27 L C 180.682 - 27 L CA 56.790 - 27 L CB 40.100 - 27 L N 118.594 - 28 L HA 3.769 - 28 L HN 8.410 - 28 L C 177.732 - 28 L CA 57.240 - 28 L CB 42.170 - 28 L N 122.344 - 29 N HA 4.389 - 29 N HN 8.010 - 29 N C 177.432 - 29 N CA 57.300 - 29 N CB 39.380 - 29 N N 117.034 - 30 D HA 4.529 - 30 D HN 7.720 - 30 D C 175.092 - 30 D CA 56.240 - 30 D CB 38.890 - 30 D N 117.034 - 31 K HA 4.249 - 31 K HN 7.670 - 31 K C 178.852 - 31 K CA 58.370 - 31 K CB 33.060 - 31 K N 119.844 - 37 S HA 4.809 - 37 S HN 8.660 - 37 S C 173.772 - 37 S CA 57.930 - 37 S CB 63.740 - 37 S N 121.724 - 38 V HA 4.979 - 38 V HN 8.610 - 38 V C 175.802 - 38 V CA 61.370 - 38 V CB 32.820 - 38 V N 127.034 - 39 V HA 4.049 - 39 V HN 8.880 - 39 V C 174.282 - 39 V CA 60.680 - 39 V CB 33.490 - 39 V N 129.844 - 40 N HA 4.799 - 40 N HN 9.140 - 40 N C 174.282 - 40 N CA 51.390 - 40 N CB 37.920 - 40 N N 127.664 - 41 A HA 4.849 - 41 A HN 8.870 - 41 A C 176.922 - 41 A CA 50.180 - 41 A CB 20.290 - 41 A N 133.594 - 42 S HA 4.929 - 42 S HN 7.270 - 42 S C 173.052 - 42 S CA 58.750 - 42 S CB 63.820 - 42 S N 117.654 - 43 I HA 4.229 - 43 I HN 7.590 - 43 I C 176.512 - 43 I CA 59.470 - 43 I CB 40.050 - 43 I N 123.904 - 44 S HA 3.929 - 44 S HN 8.910 - 44 S CA 61.190 - 44 S CB 62.900 - 44 S N 123.904 - 45 G HA2 4.849 - 45 G HN 8.770 - 45 G HA3 3.949 - 45 G C 175.192 - 45 G CA 45.190 - 45 G N 107.344 - 46 D HA 4.809 - 46 D HN 7.270 - 46 D C 179.562 - 46 D CA 55.980 - 46 D CB 40.560 - 46 D N 120.784 - 47 T HA 4.509 - 47 T HN 8.650 - 47 T C 176.502 - 47 T CA 59.960 - 47 T CB 71.920 - 47 T N 114.844 - 48 S HA 4.709 - 48 S HN 8.820 - 48 S C 176.622 - 48 S CA 62.740 - 48 S CB 60.280 - 48 S N 111.404 - 49 Q HA 3.859 - 49 Q HN 7.230 - 49 Q C 178.552 - 49 Q CA 59.370 - 49 Q CB 28.820 - 49 Q N 121.784 - 50 Q HA 4.099 - 50 Q HN 7.670 - 50 Q C 179.462 - 50 Q CA 59.060 - 50 Q CB 29.550 - 50 Q N 121.724 - 51 G HA2 3.819 - 51 G HN 8.270 - 51 G HA3 3.529 - 51 G C 174.992 - 51 G CA 47.240 - 51 G N 108.284 - 52 L HA 4.009 - 52 L HN 8.110 - 52 L C 179.052 - 52 L CA 57.790 - 52 L CB 40.650 - 52 L N 121.724 - 53 A HA 4.119 - 53 A HN 7.740 - 53 A C 179.872 - 53 A CA 54.670 - 53 A CB 18.220 - 53 A N 120.474 - 54 R HA 4.429 - 54 R HN 7.200 - 54 R C 178.952 - 54 R CA 56.710 - 54 R CB 31.250 - 54 R N 114.224 - 55 L HA 4.269 - 55 L HN 7.520 - 55 L C 174.142 - 55 L CA 59.190 - 55 L CB 39.820 - 55 L N 120.154 - 56 P HA 3.639 - 56 P C 179.972 - 56 P CA 67.060 - 56 P CB 30.830 - 57 A HA 4.189 - 57 A HN 8.010 - 57 A C 180.882 - 57 A CA 55.100 - 57 A CB 18.530 - 57 A N 119.174 - 58 L HA 4.229 - 58 L HN 7.490 - 58 L C 180.582 - 58 L CA 52.680 - 58 L N 118.904 - 59 L HA 3.879 - 59 L HN 8.440 - 59 L C 180.172 - 59 L CA 57.680 - 59 L CB 40.600 - 59 L N 119.224 - 60 K HA 4.099 - 60 K HN 7.600 - 60 K C 178.342 - 60 K CA 58.710 - 60 K CB 32.760 - 60 K N 120.154 - 61 Q HA 4.009 - 61 Q HN 7.970 - 61 Q C 177.942 - 61 Q CA 58.020 - 61 Q CB 29.370 - 61 Q N 116.404 - 62 H HA 4.789 - 62 H HN 7.920 - 62 H C 173.572 - 62 H CA 55.940 - 62 H CB 30.600 - 62 H N 111.404 - 63 Q HA 4.219 - 63 Q HN 7.890 - 63 Q C 173.022 - 63 Q CA 55.900 - 63 Q CB 28.200 - 63 Q N 115.154 - 64 P HA 4.409 - 64 P C 175.402 - 64 P CA 62.540 - 65 R HA 4.249 - 65 R HN 8.340 - 65 R C 176.622 - 65 R CA 56.490 - 65 R CB 29.830 - 65 R N 119.844 - 66 W HA 5.689 - 66 W HN 7.590 - 66 W C 175.702 - 66 W CA 56.500 - 66 W CB 32.590 - 66 W N 116.404 - 67 V HA 5.259 - 67 V HN 8.470 - 67 V C 174.282 - 67 V CA 60.080 - 67 V CB 34.980 - 67 V N 122.034 - 68 L C 174.082 - 68 L HN 9.300 - 68 L CA 53.990 - 68 L CB 43.610 - 68 L N 130.164 - 69 V HA 4.379 - 69 V HN 9.160 - 69 V C 174.382 - 69 V CA 62.490 - 69 V CB 32.960 - 69 V N 129.224 - 70 E HA 5.099 - 70 E HN 8.830 - 70 E C 172.052 - 70 E CA 54.800 - 70 E N 135.474 - 71 L HA 4.709 - 71 L HN 8.660 - 71 L C 177.662 - 71 L CA 53.790 - 71 L CB 50.410 - 71 L N 118.284 - 72 G HA2 4.889 - 72 G HN 8.740 - 72 G HA3 3.949 - 72 G C 176.622 - 72 G CA 44.070 - 72 G N 107.344 - 73 G HA2 4.229 - 73 G HN 9.430 - 73 G HA3 3.779 - 73 G C 176.622 - 73 G CA 47.140 - 73 G N 112.344 - 74 N HA 5.039 - 74 N HN 8.390 - 74 N C 175.802 - 74 N CA 53.530 - 74 N CB 38.900 - 74 N N 114.534 - 75 D HA 3.909 - 75 D HN 7.890 - 75 D C 178.852 - 75 D CA 58.090 - 75 D CB 38.670 - 75 D N 123.594 - 76 G HA2 3.729 - 76 G HN 9.020 - 76 G HA3 3.139 - 76 G C 177.532 - 76 G CA 46.960 - 76 G N 109.844 - 77 L HA 4.149 - 77 L HN 7.470 - 77 L C 178.652 - 77 L CA 56.800 - 77 L N 122.974 - 78 R HA 4.449 - 78 R HN 7.090 - 78 R C 176.412 - 78 R CA 53.700 - 78 R CB 29.460 - 78 R N 115.784 - 79 G HA2 4.129 - 79 G HN 7.630 - 79 G HA3 3.759 - 79 G C 178.242 - 79 G CA 45.560 - 79 G N 107.034 - 80 F HA 4.819 - 80 F HN 7.790 - 80 F C 178.342 - 80 F CA 56.610 - 80 F CB 38.380 - 80 F N 119.844 - 81 Q HA 4.869 - 81 Q HN 9.390 - 81 Q C 176.562 - 81 Q CA 54.370 - 81 Q CB 27.480 - 81 Q N 125.784 - 82 P HA 4.089 - 82 P C 177.332 - 82 P CA 66.800 - 82 P CB 31.430 - 83 Q HA 4.159 - 83 Q HN 8.990 - 83 Q C 177.232 - 83 Q CA 59.100 - 83 Q CB 27.550 - 83 Q N 114.844 - 84 Q HA 4.269 - 84 Q HN 7.610 - 84 Q C 179.362 - 84 Q CA 58.750 - 84 Q CB 28.440 - 84 Q N 119.844 - 85 T HA 3.909 - 85 T HN 7.850 - 85 T C 175.802 - 85 T CA 68.320 - 85 T N 121.724 - 86 E HA 3.589 - 86 E HN 8.710 - 86 E C 177.352 - 86 E CA 60.480 - 86 E CB 28.970 - 86 E N 121.154 - 87 Q HA 4.099 - 87 Q HN 7.840 - 87 Q C 178.762 - 87 Q CA 58.440 - 87 Q CB 27.980 - 87 Q N 117.404 - 88 T HA 3.979 - 88 T HN 8.110 - 88 T CA 66.680 - 88 T CB 67.910 - 88 T N 118.594 - 89 L HA 3.909 - 89 L HN 8.650 - 89 L C 178.852 - 89 L CA 57.890 - 89 L CB 42.460 - 89 L N 121.404 - 90 R HA 3.669 - 90 R HN 8.500 - 90 R C 177.532 - 90 R CA 60.500 - 90 R CB 29.700 - 90 R N 120.154 - 91 Q HA 4.059 - 91 Q HN 7.460 - 91 Q C 178.752 - 91 Q CA 58.750 - 91 Q CB 29.000 - 91 Q N 118.284 - 92 I HA 3.489 - 92 I HN 8.040 - 92 I C 177.432 - 92 I CA 65.970 - 92 I CB 37.610 - 92 I N 120.784 - 93 L HA 3.509 - 93 L HN 8.190 - 93 L C 178.952 - 93 L CA 58.880 - 93 L CB 39.580 - 93 L N 119.844 - 94 Q HA 4.059 - 94 Q HN 8.210 - 94 Q C 179.262 - 94 Q CA 59.020 - 94 Q N 118.284 - 95 D HA 4.349 - 95 D HN 8.450 - 95 D C 178.442 - 95 D CA 55.400 - 95 D CB 36.690 - 95 D N 120.154 - 96 V HA 3.449 - 96 V HN 8.270 - 96 V C 177.732 - 96 V CA 67.530 - 96 V CB 31.690 - 96 V N 120.474 - 97 K HA 4.539 - 97 K HN 8.040 - 97 K C 181.292 - 97 K CA 59.500 - 97 K CB 31.590 - 97 K N 118.284 - 98 A HA 4.309 - 98 A HN 8.390 - 98 A C 178.142 - 98 A CA 54.140 - 98 A CB 18.320 - 98 A N 122.654 - 99 A HA 4.539 - 99 A HN 7.300 - 99 A C 176.412 - 99 A CA 51.100 - 99 A CB 19.200 - 99 A N 120.784 - 100 N HA 4.379 - 100 N HN 8.140 - 100 N C 173.372 - 100 N CA 54.240 - 100 N CB 36.550 - 100 N N 114.224 - 101 A HA 4.669 - 101 A HN 7.420 - 101 A C 175.802 - 101 A CA 49.220 - 101 A CB 21.650 - 101 A N 119.534 - 102 E HA 5.129 - 102 E HN 8.180 - 102 E C 174.802 - 102 E CA 51.900 - 102 E CB 30.870 - 102 E N 121.724 - 103 P HA 5.209 - 103 P C 174.582 - 103 P CA 61.080 - 103 P CB 31.830 - 104 L HA 4.689 - 104 L HN 8.910 - 104 L C 175.402 - 104 L CA 53.370 - 104 L CB 43.900 - 104 L N 120.474 - 105 L HA 4.909 - 105 L HN 8.450 - 105 L C 174.182 - 105 L CA 53.900 - 105 L CB 45.490 - 105 L N 125.784 - 106 M HA 4.889 - 106 M HN 8.040 - 106 M C 174.342 - 106 M CA 54.710 - 106 M CB 35.140 - 106 M N 125.784 - 107 Q HA 3.149 - 107 Q HN 8.590 - 107 Q C 172.572 - 107 Q CA 56.540 - 107 Q N 127.094 - 108 I HA 3.099 - 108 I CA 56.530 - 108 I CB 36.640 - 109 R HA 3.589 - 109 R C 177.432 - 109 R CB 31.030 - 119 N HA 4.379 - 119 N HN 8.520 - 119 N C 179.052 - 119 N CA 56.950 - 119 N CB 38.050 - 119 N N 118.594 - 120 E HA 4.169 - 120 E HN 8.650 - 120 E C 178.952 - 120 E CA 55.160 - 120 E CB 32.060 - 120 E N 120.474 - 121 A HA 4.219 - 121 A HN 7.540 - 121 A C 179.972 - 121 A CA 54.510 - 121 A CB 18.250 - 121 A N 122.284 - 122 F HA 4.009 - 122 F HN 9.090 - 122 F C 177.332 - 122 F CA 61.120 - 122 F CB 40.370 - 122 F N 118.904 - 123 S HA 4.199 - 123 S HN 8.410 - 123 S C 176.822 - 123 S CA 62.520 - 123 S CB 57.220 - 123 S N 112.974 - 124 A HA 4.249 - 124 A HN 7.200 - 124 A C 178.952 - 124 A CA 53.380 - 124 A CB 18.360 - 124 A N 120.154 - 125 I HA 3.409 - 125 I HN 7.460 - 125 I C 176.822 - 125 I CA 65.160 - 125 I CB 38.120 - 125 I N 117.654 - 126 Y HA 3.929 - 126 Y HN 6.700 - 126 Y C 174.602 - 126 Y CA 64.210 - 126 Y CB 35.780 - 126 Y N 114.534 - 127 P HA 4.239 - 127 P C 179.462 - 127 P CA 65.330 - 127 P CB 30.300 - 128 K HA 4.079 - 128 K HN 6.840 - 128 K C 179.662 - 128 K CA 59.760 - 128 K CB 32.170 - 128 K N 118.284 - 129 L HA 4.269 - 129 L HN 8.300 - 129 L C 177.022 - 129 L CA 57.380 - 129 L CB 42.180 - 129 L N 120.154 - 130 A HA 4.129 - 130 A HN 8.330 - 130 A C 180.172 - 130 A CA 55.490 - 130 A CB 18.250 - 130 A N 122.034 - 131 K HA 4.319 - 131 K HN 7.650 - 131 K C 179.662 - 131 K CA 58.480 - 131 K CB 32.510 - 131 K N 116.724 - 132 E HA 3.919 - 132 E HN 8.270 - 132 E C 178.342 - 132 E CA 59.070 - 132 E CB 29.730 - 132 E N 121.094 - 133 F HA 4.389 - 133 F HN 8.070 - 133 F C 174.582 - 133 F CA 59.000 - 133 F CB 40.370 - 133 F N 113.284 - 134 D HA 4.549 - 134 D HN 7.960 - 134 D C 174.992 - 134 D CA 54.350 - 134 D CB 37.310 - 134 D N 122.974 - 135 V HA 5.079 - 135 V HN 8.390 - 135 V C 173.342 - 135 V CA 57.210 - 135 V CB 31.840 - 135 V N 113.284 - 136 P HA 4.319 - 136 P C 174.382 - 136 P CA 63.540 - 136 P CB 32.790 - 137 L HA 5.379 - 137 L HN 8.010 - 137 L C 177.192 - 137 L CA 52.170 - 137 L CB 43.610 - 137 L N 123.974 - 138 L HA 4.909 - 138 L HN 9.230 - 138 L C 173.892 - 138 L CA 51.940 - 138 L CB 42.580 - 138 L N 130.844 - 139 P HA 4.639 - 139 P C 175.092 - 139 P CA 61.810 - 139 P CB 31.980 - 140 F HA 4.919 - 140 F HN 8.650 - 140 F C 179.522 - 140 F CA 54.520 - 140 F N 118.974 - 141 F HA 4.439 - 141 F HN 6.860 - 141 F C 175.582 - 141 F N 127.094 - 142 M HA 4.429 - 142 M C 176.922 - 142 M CA 53.170 - 142 M CB 28.500 - 143 E HA 4.089 - 143 E HN 7.020 - 143 E C 178.442 - 143 E CA 58.840 - 143 E CB 28.170 - 143 E N 117.034 - 144 E HA 4.249 - 144 E HN 7.160 - 144 E C 176.922 - 144 E CA 56.870 - 144 E CB 29.240 - 144 E N 113.904 - 145 V HA 3.879 - 145 V HN 6.900 - 145 V C 179.362 - 145 V CA 64.650 - 145 V CB 32.030 - 145 V N 119.844 - 146 Y HA 4.579 - 146 Y HN 7.830 - 146 Y C 177.322 - 146 Y CA 58.540 - 146 Y CB 38.450 - 146 Y N 115.224 - 147 L HA 4.269 - 147 L HN 8.100 - 147 L C 177.682 - 147 L CA 55.440 - 147 L CB 41.980 - 147 L N 123.654 - 148 K HA 4.199 - 148 K HN 7.990 - 148 K C 176.392 - 148 K CA 56.160 - 148 K CB 29.410 - 148 K N 120.224 - 149 P C 179.262 - 149 P CA 65.470 - 149 P CB 31.630 - 150 Q HA 4.349 - 150 Q HN 9.090 - 150 Q C 176.822 - 150 Q CA 57.370 - 150 Q CB 26.640 - 150 Q N 116.094 - 151 W HA 5.399 - 151 W HN 8.520 - 151 W C 175.602 - 151 W CA 54.340 - 151 W CB 31.360 - 151 W N 123.904 - 152 M HA 5.409 - 152 M HN 7.360 - 152 M C 178.142 - 152 M CA 51.900 - 152 M CB 32.030 - 152 M N 118.904 - 153 Q HA 4.679 - 153 Q HN 8.660 - 153 Q C 177.632 - 153 Q CA 56.620 - 153 Q CB 28.300 - 153 Q N 118.594 - 154 D HA 4.399 - 154 D HN 8.980 - 154 D C 176.112 - 154 D CA 55.750 - 154 D CB 39.170 - 154 D N 121.404 - 155 D HA 4.499 - 155 D HN 7.270 - 155 D C 177.432 - 155 D CA 53.490 - 155 D CB 39.970 - 155 D N 116.094 - 156 G HA2 4.109 - 156 G HN 8.160 - 156 G HA3 3.749 - 156 G C 173.262 - 156 G CA 46.090 - 156 G N 108.904 - 157 I HA 4.119 - 157 I HN 8.470 - 157 I C 175.402 - 157 I CA 61.360 - 157 I CB 41.880 - 157 I N 118.904 - 158 H HA 4.849 - 158 H HN 8.690 - 158 H C 172.192 - 158 H CA 55.470 - 158 H CB 29.300 - 158 H N 117.034 - 159 P HA 3.589 - 159 P C 177.432 - 159 P CA 64.740 - 159 P CB 32.030 - 160 N HA 4.339 - 160 N HN 7.820 - 160 N C 178.342 - 160 N CA 58.540 - 160 N CB 38.450 - 160 N N 115.224 - 161 R HA 3.639 - 161 R HN 7.380 - 161 R C 175.802 - 161 R CA 61.120 - 161 R CB 31.250 - 161 R N 113.284 - 162 D HA 4.649 - 162 D HN 7.460 - 162 D C 175.302 - 162 D CA 53.030 - 162 D CB 38.630 - 162 D N 119.534 - 164 Q HA 4.309 - 164 Q HN 8.410 - 164 Q C 176.512 - 164 Q CA 54.450 - 164 Q N 121.464 - 165 P HA 3.709 - 165 P C 178.852 - 165 P CA 66.400 - 165 P CB 30.500 - 166 F HA 4.139 - 166 F HN 7.170 - 166 F C 177.842 - 166 F CA 60.890 - 166 F CB 38.330 - 166 F N 118.594 - 167 I HA 2.869 - 167 I HN 7.790 - 167 I C 177.732 - 167 I CA 65.260 - 167 I CB 38.180 - 167 I N 120.474 - 168 A HA 4.459 - 168 A HN 8.440 - 168 A C 178.752 - 168 A CA 55.900 - 168 A CB 18.670 - 168 A N 121.094 - 169 D HA 4.229 - 169 D HN 7.700 - 169 D C 177.942 - 169 D CA 57.020 - 169 D CB 40.240 - 169 D N 118.594 - 170 W HA 3.819 - 170 W HN 8.430 - 170 W C 179.772 - 170 W CA 61.760 - 170 W CB 28.970 - 170 W N 123.904 - 171 M HA 4.159 - 171 M HN 8.950 - 171 M C 178.752 - 171 M CA 55.540 - 171 M CB 29.410 - 171 M N 118.284 - 172 A HA 3.849 - 172 A HN 8.340 - 172 A C 179.972 - 172 A CA 55.490 - 172 A CB 16.790 - 172 A N 123.284 - 173 K HA 3.989 - 173 K HN 7.350 - 173 K C 179.662 - 173 K CA 58.930 - 173 K CB 32.000 - 173 K N 117.034 - 174 Q HA 3.759 - 174 Q HN 7.530 - 174 Q C 178.242 - 174 Q N 116.724 - 175 L HA 4.199 - 175 L HN 8.340 - 175 L C 178.552 - 175 L CA 55.840 - 175 L CB 43.250 - 176 Q HA 3.999 - 176 Q HN 8.050 - 176 Q C 174.252 - 176 Q CA 61.190 - 176 Q N 122.034 - 177 P HA 4.589 - 177 P C 177.432 - 177 P CA 61.680 - 177 P CB 32.220 - 178 L HA 4.179 - 178 L HN 6.860 - 178 L C 177.232 - 178 L CA 51.090 - 178 L N 114.224 - -S2 -2 0.832621689042 A -3 0.851531849178 D -4 0.88792565397 T -5 0.917299335229 L -6 0.928029960946 L -7 0.921486985502 I -8 0.915509181461 L -9 0.909822291686 G -10 0.907344925783 D -12 0.866487944782 L -13 0.816964773128 S -14 0.767561320208 A -15 0.749273902484 G -16 0.776897988259 Y -17 0.816712681531 R -18 0.84401858139 M -19 0.84104969255 S -20 0.848677324001 A -21 0.849896007029 S -22 0.849173148857 A -23 0.847953002924 A -24 0.853201022554 W -25 0.857663487685 P -26 0.852060353533 A -27 0.851495154725 L -28 0.849826994578 L -29 0.853288186016 N -30 0.835852679964 D -31 0.824843448182 K -37 0.782870772221 S -38 0.818950171135 V -39 0.837571142157 V -40 0.843799930299 N -41 0.842271176441 A -42 0.829692212308 S -43 0.815423691596 I -44 0.826344173308 S -45 0.840421048727 G -46 0.868946631878 D -47 0.875729716375 T -48 0.891164364961 S -49 0.88544152917 Q -50 0.870187421471 Q -51 0.847234296317 G -52 0.840241211029 L -53 0.850602320305 A -54 0.874764272956 R -55 0.895930182624 L -56 0.905240142674 P -57 0.897915974487 A -58 0.884392432163 L -59 0.871484821869 L -60 0.849198355182 K -61 0.831720268566 Q -62 0.802425082606 H -63 0.769357999056 Q -64 0.761263393355 P -65 0.789187550982 R -66 0.855058678989 W -67 0.897183740981 V -68 0.912424060799 L -69 0.904998610509 V -70 0.900630453927 E -71 0.88624243285 L -72 0.865257076887 G -73 0.862372364839 G -74 0.868405566543 N -75 0.890451537185 D -76 0.880467881995 G -77 0.862619883614 L -78 0.84733981379 R -79 0.844668603149 G -80 0.849155472321 F -81 0.853479527202 Q -82 0.859667671437 P -83 0.876531669173 Q -84 0.89355652866 Q -85 0.910185578319 T -86 0.912560775923 E -87 0.904962225591 Q -88 0.898966697099 T -89 0.891155737257 L -90 0.893432723807 R -91 0.89718873275 Q -92 0.906071192093 I -93 0.908858636454 L -94 0.906041795535 Q -95 0.906589612559 D -96 0.900124055971 V -97 0.8861919102 K -98 0.845910333399 A -99 0.838981464676 A -100 0.8441982101 N -101 0.880305794251 A -102 0.888197117359 E -103 0.895878055763 P -104 0.890403006155 L -105 0.894808305711 L -106 0.901844203125 M -107 0.918723563856 Q -108 0.930209530604 I -109 0.932683488551 R -119 0.892108200393 N -120 0.874505151911 E -121 0.872717171842 A -122 0.874264615519 F -123 0.881708606257 S -124 0.890504964209 A -125 0.907453857127 I -126 0.922968200766 Y -127 0.901222131915 P -128 0.874824115077 K -129 0.841840477875 L -130 0.846311608408 A -131 0.848164016589 K -132 0.847627297903 E -133 0.841509598919 F -134 0.836598510276 D -135 0.855550416278 V -136 0.859632253944 P -137 0.874644922924 L -138 0.879151163592 L -139 0.886832531704 P -140 0.886900272159 F -141 0.879460937143 F -142 0.872623185859 M -143 0.869014388066 E -144 0.856159739007 E -145 0.8247190643 V -146 0.777128557038 Y -147 0.754808388645 L -148 0.769318596459 K -149 0.810544138998 P -150 0.857258784808 Q -151 0.885119254362 W -152 0.898945701333 M -153 0.87739991894 Q -154 0.836938230411 D -155 0.76800198716 D -156 0.700201565908 G -157 0.690086845385 I -158 0.742368837075 H -159 0.841169133486 P -160 0.894807733235 N -161 0.873406490353 R -162 0.790882022004 D -164 0.789611872017 Q -165 0.872183203794 P -166 0.900014390753 F -167 0.913686787125 I -168 0.913553362224 A -169 0.912507156359 D -170 0.905662368107 W -171 0.892543739155 M -172 0.887850212511 A -173 0.875242925016 K -174 0.873805532582 Q -175 0.858309591597 L -176 0.866643175586 Q -177 0.862730897356 P -178 0.871871154305 L - -pH -3.50 diff --git a/train_model/shifts/4061.tab b/train_model/shifts/4061.tab deleted file mode 100644 index 7cc8074..0000000 --- a/train_model/shifts/4061.tab +++ /dev/null @@ -1,702 +0,0 @@ -REMARK 2 V CA 61.840 22.717 10.064 -REMARK 2 V CB 34.140 22.717 10.064 -REMARK 35 K N 116.900 22.167 10.064 -REMARK 35 K HN 8.560 22.167 10.064 -REMARK 35 K CA 58.640 22.167 10.064 -REMARK 35 K CB 32.240 22.167 10.064 -REMARK 36 S N 113.100 21.453 10.064 -REMARK 36 S HN 8.140 21.453 10.064 -REMARK 36 S CA 60.640 21.453 10.064 -REMARK 36 S CB 64.240 21.453 10.064 -REMARK 37 H N 117.300 18.027 10.064 -REMARK 37 H HN 8.050 18.027 10.064 -REMARK 37 H CA 52.840 18.027 10.064 -REMARK 38 P CA 66.040 19.703 10.064 -REMARK 38 P CB 31.740 19.703 10.064 -REMARK 39 E N 122.100 18.310 10.064 -REMARK 39 E HN 11.040 18.310 10.064 -REMARK 39 E CA 58.940 18.310 10.064 -REMARK 39 E CB 27.240 18.310 10.064 -REMARK 45 D N 126.600 16.143 10.064 -REMARK 45 D HN 8.820 16.143 10.064 -REMARK 45 D CA 58.540 16.143 10.064 -REMARK 45 D CB 40.840 16.143 10.064 -REMARK 58 A N 117.800 16.230 10.064 -REMARK 58 A HN 7.080 16.230 10.064 -REMARK 58 A CA 51.940 16.230 10.064 -REMARK 58 A CB 18.840 16.230 10.064 -REMARK 153 Q N 125.300 23.180 10.064 -REMARK 153 Q HN 8.180 23.180 10.064 -REMARK 153 Q CA 55.840 23.180 10.064 -REMARK 153 Q CB 28.740 23.180 10.064 -REMARK 154 G N 113.400 26.630 10.064 -REMARK 154 G HN 6.540 26.630 10.064 -REMARK 154 G CA 46.240 26.630 10.064 - -DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL -DATA SEQUENCE KTEAEMKASE DLKKHGVTVL TALGAILKKK GHHEAELKPL AQSHATKHKI -DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGDFGADAQG AMNKALELFR KDIAAKYKEL -DATA SEQUENCE GYQG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 L N 126.500 - 3 L HN 8.330 - 3 L CA 55.940 - 3 L CB 41.940 - 4 S N 118.000 - 4 S HN 9.140 - 4 S CA 56.840 - 4 S CB 65.840 - 5 E N 121.700 - 5 E HN 9.130 - 5 E CA 59.840 - 5 E CB 28.640 - 6 G N 105.900 - 6 G HN 8.660 - 6 G CA 46.540 - 7 E N 123.100 - 7 E HN 7.800 - 7 E CA 59.640 - 7 E CB 29.440 - 8 W N 119.100 - 8 W HN 8.550 - 8 W CA 60.440 - 9 Q N 117.200 - 9 Q HN 8.530 - 9 Q CA 59.140 - 9 Q CB 27.640 - 10 L N 120.700 - 10 L HN 7.630 - 10 L CA 58.140 - 11 V N 120.400 - 11 V HN 8.040 - 12 L N 118.200 - 12 L HN 8.820 - 12 L CA 57.640 - 12 L CB 40.240 - 13 H N 121.100 - 13 H HN 8.610 - 13 H CA 59.240 - 13 H CB 28.440 - 14 V N 118.900 - 14 V HN 7.930 - 14 V CA 65.840 - 14 V CB 31.140 - 15 W N 122.500 - 15 W HN 9.030 - 15 W CA 60.340 - 15 W CB 31.340 - 16 A N 118.800 - 16 A HN 7.630 - 16 A CA 54.940 - 16 A CB 17.540 - 17 K N 115.300 - 17 K HN 7.170 - 17 K CA 57.740 - 17 K CB 30.440 - 18 V N 121.500 - 18 V HN 6.720 - 18 V CA 64.940 - 18 V CB 29.240 - 19 E N 114.700 - 19 E HN 7.430 - 19 E CA 58.540 - 19 E CB 29.240 - 20 A N 119.800 - 20 A HN 6.840 - 20 A CA 53.240 - 20 A CB 18.140 - 21 D N 115.700 - 21 D HN 7.550 - 21 D CA 52.640 - 22 V N 130.400 - 22 V HN 8.720 - 22 V CA 67.040 - 22 V CB 31.740 - 23 A N 122.500 - 23 A HN 8.500 - 23 A CA 54.640 - 23 A CB 17.940 - 24 G N 105.600 - 24 G HN 8.040 - 24 G CA 46.940 - 25 H N 116.100 - 25 H HN 7.540 - 25 H CA 62.240 - 25 H CB 28.340 - 26 G N 107.500 - 26 G HN 8.690 - 26 G CA 47.240 - 27 Q N 120.500 - 27 Q HN 7.940 - 27 Q CA 59.040 - 27 Q CB 29.740 - 28 D N 117.300 - 28 D HN 7.450 - 28 D CA 57.140 - 28 D CB 40.840 - 29 I N 120.100 - 29 I HN 8.140 - 29 I CA 65.840 - 29 I CB 37.940 - 30 L N 118.400 - 30 L HN 7.200 - 30 L CA 57.340 - 30 L CB 39.440 - 31 I N 116.000 - 31 I HN 7.850 - 31 I CA 66.340 - 31 I CB 37.040 - 32 R N 118.200 - 32 R HN 7.710 - 32 R CA 57.940 - 32 R CB 29.040 - 33 L N 122.800 - 33 L HN 7.920 - 33 L CA 58.540 - 33 L CB 41.740 - 34 F N 116.600 - 34 F HN 7.920 - 34 F CA 56.540 - 34 F CB 39.240 - 40 T N 113.400 - 40 T HN 8.740 - 40 T CA 65.940 - 41 L N 123.600 - 41 L HN 7.340 - 41 L CA 57.440 - 41 L CB 41.940 - 42 E N 113.200 - 42 E HN 7.240 - 42 E CA 57.940 - 42 E CB 29.640 - 43 K N 113.400 - 43 K HN 7.690 - 43 K CA 55.040 - 43 K CB 32.940 - 44 F N 119.100 - 44 F HN 8.330 - 44 F CA 55.940 - 44 F CB 39.640 - 46 R N 114.200 - 46 R HN 8.950 - 46 R CA 58.040 - 46 R CB 30.640 - 47 F N 112.800 - 47 F HN 7.070 - 47 F CA 54.940 - 47 F CB 40.140 - 48 K N 116.800 - 48 K HN 7.570 - 48 K CA 58.840 - 48 K CB 31.340 - 49 H CA 56.140 - 49 H CB 31.540 - 50 L N 124.000 - 50 L HN 7.570 - 50 L CA 54.340 - 50 L CB 41.340 - 51 K N 119.500 - 51 K HN 8.240 - 51 K CA 57.140 - 51 K CB 34.340 - 52 T N 107.000 - 52 T HN 7.570 - 52 T CA 58.540 - 53 E CA 59.840 - 53 E CB 29.240 - 54 A N 120.400 - 54 A HN 8.330 - 54 A CA 55.140 - 54 A CB 17.640 - 55 E N 118.000 - 55 E HN 7.670 - 55 E CA 59.140 - 55 E CB 29.940 - 56 M N 118.500 - 56 M HN 8.040 - 56 M CA 59.940 - 56 M CB 32.640 - 57 K N 118.700 - 57 K HN 8.500 - 57 K CA 58.440 - 57 K CB 32.140 - 59 S N 111.200 - 59 S HN 6.810 - 59 S CA 57.440 - 59 S CB 62.340 - 60 E N 134.500 - 60 E HN 9.140 - 60 E CA 58.840 - 60 E CB 29.140 - 61 D N 119.400 - 61 D HN 8.340 - 61 D CA 57.340 - 61 D CB 41.040 - 62 L N 124.100 - 62 L HN 8.080 - 62 L CA 58.240 - 62 L CB 40.440 - 63 K N 120.100 - 63 K HN 7.120 - 63 K CA 59.840 - 63 K CB 32.140 - 64 K N 117.800 - 64 K HN 8.130 - 64 K CA 59.740 - 64 K CB 32.040 - 65 H N 120.200 - 65 H HN 7.960 - 65 H CA 59.540 - 65 H CB 30.240 - 66 G N 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59.440 - 148 K CB 31.740 - 149 E N 121.200 - 149 E HN 7.640 - 149 E CA 59.040 - 149 E CB 29.640 - 150 L N 117.400 - 150 L HN 7.700 - 150 L CA 54.940 - 150 L CB 42.340 - 151 G N 107.400 - 151 G HN 7.750 - 151 G CA 45.040 - 152 Y N 121.600 - 152 Y HN 7.970 - 152 Y CA 56.640 - 152 Y CB 39.040 - -S2 -3 0.808025647625 L -4 0.828783044665 S -5 0.871628485435 E -6 0.88173642416 G -7 0.893498872581 E -8 0.898101098218 W -9 0.905736879932 Q -10 0.902916081459 L -11 0.903122504275 V -12 0.905381029156 L -13 0.908460328866 H -14 0.90934334705 V -15 0.907247425231 W -16 0.906075930521 A -17 0.906219561554 K -18 0.906379141293 V -19 0.888218728796 E -20 0.877362794604 A -21 0.870067379845 D -22 0.882647235497 V -23 0.895497630835 A -24 0.904510648788 G -25 0.912823023522 H -26 0.907780668097 G -27 0.912295397833 Q -28 0.916584551389 D -29 0.92676623543 I -30 0.927658376959 L -31 0.923571018664 I -32 0.904678826053 R -33 0.881332244911 L -34 0.850008556748 F -40 0.904533314669 T -41 0.888409352888 L -42 0.873684882893 E -43 0.854378487621 K -44 0.844104750201 F -46 0.874548237985 R -47 0.896766105928 F -48 0.889939368847 K -49 0.850531301068 H -50 0.833475520607 L -51 0.841227772294 K -52 0.883006469522 T -53 0.902058277622 E -54 0.905517592391 A -55 0.898115543383 E -56 0.8934166394 M -57 0.882586332687 K -59 0.893626456162 S -60 0.911118852995 E -61 0.920679665679 D -62 0.917386411907 L -63 0.918012791682 K -64 0.911534054277 K -65 0.91442191363 H -66 0.916349656702 G -67 0.927976723077 V -68 0.932568435139 T -69 0.934119211338 V -70 0.930016241752 L -71 0.923161913373 T -72 0.901608754243 A -73 0.88204430451 L -74 0.876843611958 G -75 0.888341236082 A -76 0.903567716304 I -77 0.910093943017 L -78 0.908546916192 K -79 0.902839855427 K -80 0.891994129819 K -81 0.89320513976 G -82 0.904305135533 H -83 0.918149535121 H -84 0.921017642641 E -85 0.904938208462 A -89 0.901208607514 P -90 0.892954576011 L -91 0.896651651503 A -92 0.918901615644 Q -94 0.941430968049 H -95 0.901547826931 A -96 0.862621581143 T -97 0.842962467474 K -98 0.850703005794 H -99 0.86213138827 K -100 0.85149562156 I -101 0.849561240119 P -102 0.859491271943 I -103 0.879441768136 K -104 0.899166371278 Y -105 0.903574414335 L -106 0.915171253388 E -107 0.917281580702 F -108 0.926150298626 I -109 0.925453569614 S -110 0.923173424014 E -111 0.91658741332 A -112 0.918442952486 I -113 0.919849061055 I -114 0.925879512279 H -115 0.925996667499 V -116 0.926063217813 L -117 0.911989162549 H -118 0.881308160493 S -119 0.856642830168 R -120 0.841234696446 H -121 0.850268423762 P -122 0.85636170091 G -123 0.869281945318 D -124 0.875431706104 F -125 0.884145505593 G -126 0.884610120011 A -127 0.878160964992 D -128 0.861649736097 A -129 0.85682764691 Q -130 0.851876712043 G -131 0.865806759855 A -132 0.872655911549 M -133 0.888792883096 N -134 0.890694239869 K -135 0.894339778062 A -136 0.89520522049 L -137 0.902220402319 E -138 0.906061739493 L -139 0.909283886805 F -140 0.911194918321 R -141 0.912707473037 K -142 0.91352512122 D -143 0.911263313341 I -144 0.900054786368 A -145 0.887932726398 A -146 0.881223887432 K -147 0.887102220674 Y -148 0.884812293624 K -149 0.841416745846 E -150 0.764635330038 L -151 0.694983972486 G -152 0.662966570018 Y - -pH -5.60 diff --git a/train_model/shifts/4079.tab b/train_model/shifts/4079.tab deleted file mode 100644 index fe00443..0000000 --- a/train_model/shifts/4079.tab +++ /dev/null @@ -1,531 +0,0 @@ - -DATA SEQUENCE GKGDPKKPRG KMSSYAFFVQ TSREEHKKKH PDASVNFSEF SKKCSERWKT -DATA SEQUENCE MSAKEKGKFE DMAKADKARY EREMKTYIPP KGE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 G HA2 3.740 - 1 G HA3 3.740 - 1 G CA 42.750 - 2 K HN 8.650 - 2 K HA 4.272 - 2 K CA 56.790 - 2 K CB 32.610 - 2 K CG 24.590 - 2 K N 120.929 - 3 G HN 8.560 - 3 G HA2 3.800 - 3 G HA3 3.800 - 3 G CA 44.680 - 3 G N 110.249 - 4 D HN 8.070 - 4 D HA 4.882 - 4 D CA 51.880 - 4 D CB 40.550 - 4 D N 120.959 - 5 P HA 4.462 - 5 P CA 63.190 - 5 P CB 31.920 - 5 P CG 27.090 - 6 K HN 8.250 - 6 K HA 4.282 - 6 K CA 55.450 - 6 K CB 32.160 - 6 K CG 24.330 - 6 K N 119.789 - 7 K HN 7.860 - 7 K HA 3.812 - 7 K CA 54.240 - 7 K CB 32.580 - 7 K CG 24.100 - 7 K N 123.239 - 8 P HA 4.212 - 8 P CA 62.590 - 8 P CB 31.500 - 8 P CG 27.960 - 9 R HN 8.860 - 9 R HA 4.152 - 9 R CA 56.230 - 9 R CB 30.040 - 9 R CG 26.730 - 9 R N 124.009 - 10 G HN 8.540 - 10 G HA2 3.760 - 10 G HA3 3.540 - 10 G CA 44.910 - 10 G N 110.339 - 11 K HN 7.590 - 11 K HA 4.062 - 11 K CA 56.190 - 11 K CB 31.690 - 11 K CG 24.120 - 11 K N 119.729 - 12 M HN 8.940 - 12 M HA 4.402 - 12 M CA 54.630 - 12 M CB 34.760 - 12 M CG 31.680 - 12 M N 124.389 - 13 S HN 8.120 - 13 S HA 4.632 - 13 S CA 56.800 - 13 S CB 65.410 - 13 S N 118.599 - 14 S HN 9.220 - 14 S HA 4.362 - 14 S CA 61.080 - 14 S CB 62.080 - 14 S N 115.909 - 15 Y HN 7.910 - 15 Y HA 2.772 - 15 Y CA 60.240 - 15 Y CB 37.630 - 15 Y N 121.679 - 16 A HN 7.820 - 16 A HA 3.692 - 16 A CA 54.850 - 16 A CB 17.630 - 16 A N 121.399 - 17 F HN 8.280 - 17 F HA 4.202 - 17 F CA 63.400 - 17 F CB 39.440 - 17 F N 117.579 - 18 F HN 8.060 - 18 F HA 3.662 - 18 F CA 60.430 - 18 F CB 38.030 - 18 F N 125.469 - 19 V HN 8.310 - 19 V HA 3.032 - 19 V CA 66.760 - 19 V CB 31.110 - 19 V N 124.309 - 20 Q HN 7.910 - 20 Q HA 3.922 - 20 Q CA 59.270 - 20 Q CB 29.160 - 20 Q CG 33.440 - 20 Q N 118.259 - 21 T HN 8.500 - 21 T HA 4.122 - 21 T CA 66.390 - 21 T CB 69.000 - 21 T N 114.429 - 23 R HN 8.740 - 23 R HA 3.622 - 23 R CA 59.430 - 23 R CB 29.740 - 23 R CG 27.260 - 23 R N 124.549 - 24 E HN 7.960 - 24 E HA 4.012 - 24 E CA 58.910 - 24 E CB 29.360 - 24 E CG 35.450 - 24 E N 119.649 - 25 E HN 8.280 - 25 E HA 4.062 - 25 E CA 58.900 - 25 E CB 29.130 - 25 E CG 35.810 - 25 E N 119.349 - 26 H HN 8.100 - 26 H HA 4.322 - 26 H CA 59.650 - 26 H CB 28.870 - 26 H N 118.429 - 27 K HN 7.870 - 27 K HA 3.982 - 27 K CA 58.000 - 27 K CB 31.820 - 27 K CG 24.640 - 27 K N 118.379 - 28 K HN 7.520 - 28 K HA 3.982 - 28 K CA 58.210 - 28 K CB 32.070 - 28 K CG 25.000 - 28 K N 116.579 - 29 K HN 7.450 - 29 K HA 4.002 - 29 K CA 56.840 - 29 K CB 33.300 - 29 K CG 25.100 - 29 K N 115.399 - 30 H HN 7.810 - 30 H HA 5.022 - 30 H CA 51.960 - 30 H CB 28.200 - 30 H N 114.699 - 31 P HA 4.502 - 31 P CA 64.690 - 31 P CB 31.590 - 31 P CG 26.900 - 32 D HN 8.480 - 32 D HA 4.632 - 32 D CA 53.450 - 32 D CB 40.390 - 32 D N 115.799 - 33 A HN 7.470 - 33 A HA 4.452 - 33 A CA 51.620 - 33 A CB 19.730 - 33 A N 122.549 - 34 S HN 8.510 - 34 S HA 4.512 - 34 S CA 57.550 - 34 S CB 63.230 - 34 S N 117.249 - 35 V HN 8.240 - 35 V HA 4.002 - 35 V CA 61.260 - 35 V CB 32.920 - 35 V N 122.459 - 36 N HN 8.630 - 36 N HA 4.762 - 36 N CA 52.090 - 36 N CB 38.050 - 36 N N 125.029 - 37 F HN 8.910 - 37 F HA 4.182 - 37 F CA 61.640 - 37 F CB 38.640 - 37 F N 125.869 - 38 S HN 8.580 - 38 S HA 4.172 - 38 S CA 61.460 - 38 S CB 62.390 - 38 S N 116.149 - 39 E HN 7.810 - 39 E HA 4.052 - 39 E CA 58.480 - 39 E CB 29.610 - 39 E CG 35.500 - 39 E N 121.879 - 40 F HN 8.510 - 40 F HA 4.042 - 40 F CA 61.450 - 40 F CB 39.320 - 40 F N 121.219 - 41 S HN 8.390 - 41 S HA 3.732 - 41 S CA 61.880 - 41 S CB 61.990 - 41 S N 114.659 - 42 K HN 7.410 - 42 K HA 4.062 - 42 K CA 59.140 - 42 K CB 31.730 - 42 K CG 24.610 - 42 K N 121.799 - 43 K HN 7.750 - 43 K HA 4.072 - 43 K CA 58.850 - 43 K CB 31.080 - 43 K CG 24.690 - 43 K N 119.219 - 44 C HN 8.000 - 44 C HA 4.122 - 44 C CA 64.340 - 44 C CB 26.580 - 44 C N 116.969 - 45 S HN 8.280 - 45 S HA 4.202 - 45 S CA 61.830 - 45 S CB 62.370 - 45 S N 117.069 - 46 E HN 7.840 - 46 E HA 4.082 - 46 E CA 58.660 - 46 E CB 29.450 - 46 E CG 35.670 - 46 E N 120.369 - 47 R HN 8.050 - 47 R HA 4.152 - 47 R CA 58.310 - 47 R CB 30.310 - 47 R CG 27.680 - 47 R N 119.419 - 48 W HN 8.680 - 48 W HA 4.362 - 48 W CA 59.290 - 48 W CB 30.480 - 48 W N 120.259 - 49 K HN 7.350 - 49 K HA 4.032 - 49 K CA 58.510 - 49 K CB 32.540 - 49 K CG 25.150 - 49 K N 113.719 - 50 T HN 7.330 - 50 T HA 4.382 - 50 T CA 60.980 - 50 T CB 69.500 - 50 T N 122.559 - 51 M HN 7.040 - 51 M HA 4.192 - 51 M CA 56.170 - 51 M CB 34.810 - 51 M CG 31.300 - 51 M N 123.479 - 52 S HN 8.930 - 52 S HA 4.342 - 52 S CA 56.760 - 52 S CB 65.110 - 52 S N 119.459 - 53 A HN 8.770 - 53 A HA 3.912 - 53 A CA 55.070 - 53 A CB 17.390 - 53 A N 122.889 - 54 K HN 8.170 - 54 K HA 4.042 - 54 K CA 58.780 - 54 K CB 31.840 - 54 K CG 24.650 - 54 K N 117.589 - 55 E HN 7.600 - 55 E HA 4.082 - 55 E CA 58.550 - 55 E CB 29.940 - 55 E CG 36.960 - 55 E N 119.789 - 56 K HN 8.040 - 56 K HA 4.162 - 56 K CA 59.130 - 56 K CB 32.730 - 56 K CG 26.140 - 56 K N 116.339 - 57 G HN 7.750 - 57 G HA2 3.890 - 57 G HA3 3.700 - 57 G CA 47.650 - 58 K HN 7.860 - 58 K HA 4.052 - 58 K CA 58.680 - 58 K CB 31.280 - 58 K CG 23.300 - 58 K N 118.779 - 59 F HN 7.210 - 59 F HA 4.482 - 59 F CA 60.370 - 59 F CB 38.530 - 59 F N 119.459 - 60 E HN 8.360 - 60 E HA 4.452 - 60 E CA 58.770 - 60 E CB 28.420 - 60 E CG 35.410 - 60 E N 121.739 - 61 D HN 8.540 - 61 D HA 4.462 - 61 D CA 57.360 - 61 D CB 39.130 - 61 D N 120.609 - 62 M HN 7.280 - 62 M HA 3.782 - 62 M CA 58.990 - 62 M CB 31.180 - 62 M CG 32.010 - 62 M N 120.329 - 63 A HN 7.950 - 63 A HA 4.392 - 63 A CA 55.040 - 63 A CB 18.220 - 63 A N 122.909 - 64 K HN 8.520 - 64 K HA 4.122 - 64 K CA 59.830 - 64 K CB 31.990 - 64 K CG 25.270 - 64 K N 121.799 - 65 A HN 7.850 - 65 A HA 4.322 - 65 A CA 54.440 - 65 A CB 17.180 - 65 A N 122.359 - 66 D HN 8.270 - 66 D HA 4.932 - 66 D CA 57.120 - 66 D CB 42.570 - 66 D N 119.909 - 67 K HN 8.150 - 67 K HA 4.032 - 67 K CA 59.520 - 67 K CB 32.070 - 67 K CG 24.840 - 67 K N 120.189 - 68 A HN 7.390 - 68 A HA 4.272 - 68 A CA 54.570 - 68 A CB 17.380 - 68 A N 120.309 - 69 R HN 7.890 - 69 R HA 4.002 - 69 R CA 59.080 - 69 R CB 27.270 - 69 R CG 24.900 - 69 R N 120.429 - 70 Y HN 8.500 - 70 Y HA 3.952 - 70 Y CA 62.120 - 70 Y CB 38.880 - 70 Y N 121.339 - 71 E HN 8.370 - 71 E HA 3.772 - 71 E CA 58.980 - 71 E CB 29.010 - 71 E CG 36.500 - 71 E N 116.499 - 72 R HN 7.950 - 72 R HA 4.102 - 72 R CA 59.180 - 72 R CB 29.760 - 72 R CG 27.020 - 72 R N 118.969 - 73 E HN 8.400 - 73 E HA 4.012 - 73 E CA 59.000 - 73 E CG 36.960 - 73 E N 119.289 - 74 M HN 8.370 - 74 M HA 4.432 - 74 M CA 55.490 - 74 M CB 30.060 - 74 M CG 31.850 - 74 M N 116.839 - 75 K HN 7.430 - 75 K HA 4.172 - 75 K CA 58.300 - 75 K CB 32.090 - 75 K CG 25.100 - 75 K N 118.339 - 76 T HN 7.250 - 76 T HA 4.392 - 76 T CA 60.980 - 76 T CB 69.350 - 76 T N 123.059 - 77 Y HN 7.380 - 77 Y HA 4.512 - 77 Y CA 58.040 - 77 Y CB 38.810 - 77 Y N 123.369 - 78 I HN 7.720 - 78 I HA 4.272 - 78 I CA 56.910 - 78 I CB 38.780 - 78 I N 112.159 - 79 P HA 4.392 - 79 P CA 60.790 - 79 P CB 30.720 - 79 P CG 26.960 - 80 P HA 4.392 - 80 P CA 62.410 - 80 P CB 31.830 - 80 P CG 27.240 - 81 K HN 8.330 - 81 K HA 4.252 - 81 K CA 56.310 - 81 K CB 32.640 - 81 K CG 24.670 - 81 K N 121.249 - 82 G HN 8.400 - 82 G HA2 3.800 - 82 G HA3 3.800 - 82 G CA 44.990 - 82 G N 110.309 - 83 E HN 7.800 - 83 E HA 4.152 - 83 E CA 57.210 - 83 E CB 30.640 - 83 E CG 35.840 - 83 E N 124.989 - -S2 -1 0.471691300202 G -2 0.500668834289 K -3 0.547305455921 G -4 0.587387103776 D -5 0.61806612376 P -6 0.647382715254 K -7 0.694191157089 K -8 0.699738789032 P -9 0.69164020409 R -10 0.693454761111 G -11 0.717047361702 K -12 0.748331468943 M -13 0.799425109471 S -14 0.852528861639 S -15 0.905725562137 Y -16 0.913994193747 A -17 0.921534762965 F -18 0.921264420708 F -19 0.92409472177 V -20 0.915562034647 Q -21 0.908921756612 T -23 0.893133310354 R -24 0.885244522709 E -25 0.877694977007 E -26 0.8768828667 H -27 0.8620770244 K -28 0.84480606967 K -29 0.805484854661 K -30 0.769581734078 H -31 0.734630549796 P -32 0.713937469717 D -33 0.701534270381 A -34 0.681763421547 S -35 0.71395374712 V -36 0.761077638019 N -37 0.839348047463 F -38 0.856727447962 S -39 0.871110725567 E -40 0.880797793917 F -41 0.889086652186 S -42 0.892669799419 K -43 0.89556742982 K -44 0.901039862267 C -45 0.878147152746 S -46 0.848619665382 E -47 0.82785552395 R -48 0.830746116794 W -49 0.834651732159 K -50 0.816349891501 T -51 0.807640232392 M -52 0.810422202525 S -53 0.836217753482 A -54 0.846755131607 K -55 0.851339545302 E -56 0.846830715985 K -57 0.844249829449 G -58 0.837393415047 K -59 0.841432695522 F -60 0.856224698039 E -61 0.875673442365 D -62 0.881919853766 M -63 0.859677638955 A -64 0.851294271132 K -65 0.846485560679 A -66 0.862490516019 D -67 0.858317479256 K -68 0.862895773024 A -69 0.871848588687 R -70 0.887188024958 Y -71 0.88984007558 E -72 0.863156357658 R -73 0.837032896195 E -74 0.803144180494 M -75 0.778878570053 K -76 0.765830937063 T -77 0.755367173361 Y -78 0.768293469061 I -79 0.719636516902 P -80 0.66154427614 P -81 0.585113997427 K -82 0.53608386878 G -83 0.514388515358 E - -pH -5.00 diff --git a/train_model/shifts/4082.tab b/train_model/shifts/4082.tab deleted file mode 100644 index 8349d20..0000000 --- a/train_model/shifts/4082.tab +++ /dev/null @@ -1,853 +0,0 @@ -REMARK 2 G HA2 3.790 10.057 5.771 -REMARK 2 G HA3 3.790 10.057 5.771 -REMARK 2 G CA 45.900 10.057 5.771 -REMARK 25 K HN 7.590 11.227 5.771 -REMARK 25 K HA 3.980 11.227 5.771 -REMARK 25 K CA 55.900 11.227 5.771 -REMARK 25 K CB 32.400 11.227 5.771 -REMARK 25 K CG 25.300 11.227 5.771 -REMARK 25 K N 123.800 11.227 5.771 -REMARK 26 D HN 8.390 14.713 5.771 -REMARK 26 D HA 4.150 14.713 5.771 -REMARK 26 D CA 56.600 14.713 5.771 -REMARK 26 D CB 40.100 14.713 5.771 -REMARK 26 D N 118.000 14.713 5.771 -REMARK 27 S HN 8.100 16.010 5.771 -REMARK 27 S HA 4.680 16.010 5.771 -REMARK 27 S CA 55.400 16.010 5.771 -REMARK 27 S CB 63.100 16.010 5.771 -REMARK 27 S N 118.700 16.010 5.771 -REMARK 28 P HA 4.520 13.430 5.771 -REMARK 28 P CA 63.200 13.430 5.771 -REMARK 28 P CB 32.700 13.430 5.771 -REMARK 28 P CG 27.800 13.430 5.771 -REMARK 60 V HN 7.580 10.730 5.771 -REMARK 60 V HA 4.050 10.730 5.771 -REMARK 60 V CA 64.000 10.730 5.771 -REMARK 60 V CB 33.000 10.730 5.771 -REMARK 60 V N 118.300 10.730 5.771 -REMARK 61 N HN 8.190 10.313 5.771 -REMARK 61 N HA 4.800 10.313 5.771 -REMARK 61 N CA 53.900 10.313 5.771 -REMARK 61 N CB 40.200 10.313 5.771 -REMARK 61 N N 115.800 10.313 5.771 -REMARK 79 Q HN 7.340 12.183 5.771 -REMARK 79 Q HA 4.230 12.183 5.771 -REMARK 79 Q CA 55.900 12.183 5.771 -REMARK 79 Q CB 30.100 12.183 5.771 -REMARK 79 Q CG 33.900 12.183 5.771 -REMARK 79 Q N 122.000 12.183 5.771 -REMARK 80 D HN 8.630 12.350 5.771 -REMARK 80 D HA 3.870 12.350 5.771 -REMARK 80 D CA 55.900 12.350 5.771 -REMARK 80 D CB 41.000 12.350 5.771 -REMARK 80 D N 128.200 12.350 5.771 -REMARK 81 G HN 6.880 13.077 5.771 -REMARK 81 G HA2 4.120 13.077 5.771 -REMARK 81 G HA3 3.620 13.077 5.771 -REMARK 81 G CA 45.300 13.077 5.771 -REMARK 82 E HN 7.360 9.260 5.771 -REMARK 82 E HA 4.420 9.260 5.771 -REMARK 82 E CA 58.000 9.260 5.771 -REMARK 82 E CB 32.100 9.260 5.771 -REMARK 82 E CG 36.500 9.260 5.771 -REMARK 82 E N 121.600 9.260 5.771 -REMARK 92 T HN 8.280 11.193 5.771 -REMARK 92 T HA 4.590 11.193 5.771 -REMARK 92 T CA 61.500 11.193 5.771 -REMARK 92 T CB 70.600 11.193 5.771 -REMARK 92 T N 115.800 11.193 5.771 -REMARK 93 G HN 8.880 12.930 5.771 -REMARK 93 G HA2 3.870 12.930 5.771 -REMARK 93 G HA3 3.870 12.930 5.771 -REMARK 93 G CA 46.600 12.930 5.771 -REMARK 93 G N 112.200 12.930 5.771 -REMARK 94 G HN 8.680 12.927 5.771 -REMARK 94 G HA2 3.950 12.927 5.771 -REMARK 94 G HA3 3.670 12.927 5.771 -REMARK 94 G CA 45.300 12.927 5.771 -REMARK 94 G N 109.900 12.927 5.771 - -DATA SEQUENCE AGWNAYIDNL MADGTCQDAA IVGYKDSPSV WAAVPGKTFV NITPAEVGVL -DATA SEQUENCE VGKDRSSFYV NGLTLGGQKC SVIRDSLLQD GEFSMDLRTK STGGAPTFNV -DATA SEQUENCE TVTKTDKTLV LLMGKEGVHG GLINKKCYEM ASHLRRSQY - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 W HN 8.000 - 3 W HA 4.590 - 3 W CA 59.100 - 3 W CB 30.200 - 3 W N 122.000 - 4 N HN 8.560 - 4 N HA 4.290 - 4 N CA 56.600 - 4 N CB 37.700 - 4 N N 116.800 - 5 A HN 7.700 - 5 A HA 4.090 - 5 A CA 54.800 - 5 A CB 17.700 - 5 A N 122.600 - 6 Y HN 7.280 - 6 Y HA 4.280 - 6 Y CA 60.900 - 6 Y CB 37.700 - 6 Y N 117.000 - 7 I HN 7.140 - 7 I HA 3.640 - 7 I CA 62.000 - 7 I CB 34.500 - 7 I N 119.300 - 8 D HN 8.100 - 8 D HA 4.220 - 8 D CA 57.700 - 8 D CB 39.700 - 8 D N 120.200 - 9 N HN 7.760 - 9 N HA 4.360 - 9 N CA 56.900 - 9 N CB 38.900 - 9 N N 118.500 - 10 L HN 8.030 - 10 L HA 4.080 - 10 L CA 57.900 - 10 L CB 42.500 - 10 L CG 26.900 - 10 L N 121.700 - 11 M HN 7.800 - 11 M HA 4.650 - 11 M CA 54.500 - 11 M CB 32.100 - 11 M CG 33.200 - 11 M N 115.000 - 12 A HN 7.450 - 12 A HA 4.060 - 12 A CA 56.000 - 12 A CB 19.000 - 12 A N 124.800 - 13 D HN 8.590 - 13 D HA 4.470 - 13 D CA 54.200 - 13 D CB 40.100 - 13 D N 114.800 - 14 G HN 7.570 - 14 G HA2 4.180 - 14 G HA3 4.180 - 14 G CA 46.700 - 14 G N 107.100 - 15 T HN 8.000 - 15 T HA 4.280 - 15 T CA 64.000 - 15 T CB 71.100 - 15 T N 111.100 - 16 C HN 8.240 - 16 C HA 5.080 - 16 C CA 59.400 - 16 C CB 30.700 - 16 C N 117.900 - 17 Q HN 8.770 - 17 Q HA 4.690 - 17 Q CA 53.700 - 17 Q CB 30.700 - 17 Q CG 38.000 - 17 Q N 116.200 - 18 D HN 7.660 - 18 D HA 4.690 - 18 D CA 53.400 - 18 D CB 44.400 - 18 D N 120.700 - 19 A HN 9.190 - 19 A HA 5.550 - 19 A CA 51.800 - 19 A CB 23.700 - 19 A N 127.400 - 20 A HN 8.780 - 20 A HA 5.130 - 20 A CA 51.800 - 20 A CB 24.100 - 20 A N 118.900 - 21 I HN 8.650 - 21 I HA 4.690 - 21 I CA 60.600 - 21 I CB 41.200 - 21 I N 119.700 - 22 V HN 9.100 - 22 V HA 4.090 - 22 V CA 60.100 - 22 V CB 36.500 - 22 V N 129.300 - 23 G HN 8.040 - 23 G HA2 3.660 - 23 G HA3 2.990 - 23 G CA 45.700 - 23 G N 115.400 - 24 Y HN 6.730 - 24 Y HA 4.720 - 24 Y CA 56.000 - 24 Y CB 40.600 - 24 Y N 116.400 - 29 S HN 7.960 - 29 S HA 4.510 - 29 S CA 57.500 - 29 S CB 65.500 - 29 S N 114.200 - 30 V HN 8.910 - 30 V HA 3.750 - 30 V CA 64.200 - 30 V CB 32.100 - 30 V N 123.600 - 31 W HN 9.070 - 31 W HA 4.760 - 31 W CA 57.000 - 31 W CB 28.400 - 31 W N 107.200 - 32 A HN 7.920 - 32 A HA 4.610 - 32 A CA 52.700 - 32 A CB 23.200 - 32 A N 119.300 - 33 A HN 8.430 - 33 A HA 5.200 - 33 A CA 51.700 - 33 A CB 22.300 - 33 A N 122.000 - 34 V HN 7.490 - 34 V HA 4.240 - 34 V CA 61.200 - 34 V CB 32.400 - 34 V N 123.500 - 35 P HA 4.240 - 35 P CA 63.400 - 35 P CB 31.100 - 35 P CG 27.700 - 36 G HN 8.770 - 36 G HA2 3.990 - 36 G HA3 3.770 - 36 G CA 46.200 - 36 G N 108.300 - 37 K HN 6.570 - 37 K HA 4.710 - 37 K CA 53.200 - 37 K CB 27.900 - 37 K N 119.700 - 38 T HN 8.280 - 38 T HA 4.330 - 38 T CA 65.100 - 38 T CB 70.100 - 38 T N 120.100 - 39 F HN 9.840 - 39 F HA 4.180 - 39 F CA 57.300 - 39 F CB 37.700 - 39 F N 125.900 - 40 V HN 9.750 - 40 V HA 3.640 - 40 V CA 63.500 - 40 V CB 31.200 - 40 V N 120.300 - 41 N HN 7.680 - 41 N HA 4.850 - 41 N CA 52.800 - 41 N CB 39.100 - 41 N N 117.200 - 42 I HN 7.790 - 42 I HA 4.210 - 42 I CA 63.200 - 42 I CB 38.400 - 42 I N 124.500 - 43 T HN 8.360 - 43 T HA 4.890 - 43 T CA 58.900 - 43 T CB 69.700 - 43 T N 119.500 - 44 P HA 3.920 - 44 P CA 65.700 - 44 P CB 32.300 - 45 A HN 8.210 - 45 A HA 4.080 - 45 A CA 55.800 - 45 A CB 18.100 - 45 A N 121.400 - 46 E HN 7.820 - 46 E HA 3.990 - 46 E CA 59.400 - 46 E CB 33.800 - 46 E N 120.100 - 47 V HN 8.030 - 47 V HA 3.230 - 47 V CA 67.700 - 47 V CB 31.000 - 47 V N 121.600 - 48 G HN 8.160 - 48 G HA2 3.750 - 48 G HA3 3.750 - 48 G CA 46.700 - 48 G N 112.100 - 49 V HN 7.330 - 49 V HA 3.730 - 49 V CA 66.000 - 49 V CB 32.100 - 49 V N 120.900 - 50 L HN 7.350 - 50 L HA 3.730 - 50 L CA 58.900 - 50 L CB 42.500 - 50 L CG 26.800 - 50 L N 119.400 - 51 V HN 7.550 - 51 V HA 4.320 - 51 V CA 60.800 - 51 V CB 31.200 - 51 V N 132.500 - 52 G HN 7.180 - 52 G HA2 4.090 - 52 G HA3 3.950 - 52 G CA 45.700 - 52 G N 111.100 - 53 K HN 8.040 - 53 K HA 3.960 - 53 K CA 57.900 - 53 K CB 33.200 - 53 K CG 25.100 - 53 K N 117.000 - 54 D HN 7.740 - 54 D HA 4.500 - 54 D CA 53.800 - 54 D CB 40.100 - 54 D N 117.900 - 55 R HN 8.630 - 55 R HA 3.860 - 55 R CA 52.500 - 55 R CB 28.000 - 55 R N 127.200 - 56 S HN 8.290 - 56 S HA 4.530 - 56 S CA 60.100 - 56 S CB 64.300 - 56 S N 114.400 - 57 S HN 8.860 - 57 S HA 4.310 - 57 S CA 61.700 - 57 S CB 64.000 - 57 S N 122.000 - 58 F HN 7.860 - 58 F HA 3.970 - 58 F CA 58.800 - 58 F CB 37.700 - 58 F N 118.700 - 59 Y HN 8.050 - 59 Y HA 4.460 - 59 Y CA 61.600 - 59 Y CB 37.700 - 59 Y N 121.600 - 62 G HN 7.460 - 62 G HA2 4.420 - 62 G HA3 3.970 - 62 G CA 45.400 - 62 G N 108.800 - 63 L HN 8.070 - 63 L HA 4.660 - 63 L CA 54.300 - 63 L CB 42.900 - 63 L CG 25.900 - 63 L N 115.100 - 64 T HN 8.300 - 64 T HA 5.300 - 64 T CA 59.900 - 64 T CB 72.000 - 64 T N 111.100 - 65 L HN 7.920 - 65 L HA 4.290 - 65 L CA 53.300 - 65 L CB 45.300 - 65 L CG 26.000 - 65 L N 119.700 - 66 G HN 10.980 - 66 G HA2 3.870 - 66 G HA3 3.400 - 66 G CA 46.500 - 66 G N 118.500 - 67 G HN 9.450 - 67 G HA2 4.250 - 67 G HA3 3.360 - 67 G CA 44.800 - 67 G N 106.300 - 68 Q HN 7.720 - 68 Q HA 4.360 - 68 Q CA 54.000 - 68 Q CB 29.300 - 68 Q CG 37.000 - 68 Q N 122.200 - 69 K HN 9.250 - 69 K HA 4.300 - 69 K CA 58.200 - 69 K CB 32.500 - 69 K CG 25.600 - 69 K N 131.300 - 70 C HN 9.160 - 70 C HA 5.180 - 70 C CA 58.200 - 70 C CB 33.300 - 70 C N 121.400 - 71 S HN 9.510 - 71 S HA 4.860 - 71 S CA 57.100 - 71 S CB 65.000 - 71 S N 118.500 - 72 V HN 9.090 - 72 V HA 3.760 - 72 V CA 63.500 - 72 V CB 32.100 - 72 V N 125.300 - 73 I HN 8.850 - 73 I HA 4.120 - 73 I CA 61.800 - 73 I CB 38.000 - 73 I N 129.100 - 74 R HN 7.850 - 74 R HA 4.650 - 74 R CA 56.200 - 74 R CB 33.800 - 74 R CG 26.900 - 74 R N 118.700 - 75 D HN 9.030 - 75 D HA 5.030 - 75 D CA 53.700 - 75 D CB 42.800 - 75 D N 125.300 - 76 S HN 8.210 - 76 S HA 4.920 - 76 S CA 56.500 - 76 S CB 64.300 - 76 S N 124.400 - 77 L HN 7.910 - 77 L HA 3.670 - 77 L CA 57.800 - 77 L CB 43.800 - 77 L CG 27.000 - 77 L N 124.800 - 78 L HN 7.590 - 78 L HA 4.480 - 78 L CA 52.900 - 78 L CB 40.700 - 78 L CG 29.500 - 78 L N 123.500 - 83 F HN 8.020 - 83 F HA 4.880 - 83 F CA 57.500 - 83 F CB 37.700 - 83 F N 114.000 - 84 S HN 7.040 - 84 S HA 5.780 - 84 S CA 57.300 - 84 S CB 68.200 - 84 S N 110.800 - 85 M HN 9.370 - 85 M HA 5.010 - 85 M CA 54.800 - 85 M CB 39.600 - 85 M CG 32.300 - 85 M N 122.300 - 86 D HN 8.890 - 86 D HA 5.800 - 86 D CA 53.100 - 86 D CB 42.300 - 86 D N 125.600 - 87 L HN 9.900 - 87 L HA 5.340 - 87 L CA 54.300 - 87 L CB 47.100 - 87 L CG 28.100 - 87 L N 123.200 - 88 R HN 8.690 - 88 R HA 5.430 - 88 R CA 54.800 - 88 R CB 34.300 - 88 R CG 27.400 - 88 R N 121.400 - 89 T HN 9.190 - 89 T HA 4.690 - 89 T CA 63.400 - 89 T CB 69.700 - 89 T N 117.200 - 90 K HN 8.080 - 90 K HA 4.500 - 90 K CA 55.500 - 90 K CB 34.000 - 90 K CG 25.600 - 90 K N 120.400 - 91 S HN 8.440 - 91 S HA 4.630 - 91 S CA 56.700 - 91 S CB 65.400 - 91 S N 120.100 - 95 A HN 7.180 - 95 A HA 4.490 - 95 A CA 51.000 - 95 A CB 17.600 - 95 A N 124.300 - 96 P HA 4.250 - 96 P CA 63.200 - 96 P CB 32.500 - 96 P CG 27.500 - 97 T HN 7.690 - 97 T HA 3.670 - 97 T CA 59.700 - 97 T CB 71.500 - 97 T N 111.500 - 98 F HN 8.350 - 98 F HA 4.900 - 98 F CA 55.500 - 98 F CB 41.800 - 98 F N 119.700 - 99 N HN 8.900 - 99 N HA 5.250 - 99 N CA 54.700 - 99 N CB 40.300 - 99 N N 121.400 - 100 V HN 8.590 - 100 V HA 5.560 - 100 V CA 59.500 - 100 V CB 37.500 - 100 V N 123.600 - 101 T HN 8.450 - 101 T HA 5.620 - 101 T CA 63.100 - 101 T CB 73.800 - 101 T N 123.000 - 102 V HN 9.080 - 102 V HA 5.150 - 102 V CA 59.700 - 102 V CB 35.000 - 102 V N 127.800 - 103 T HN 9.250 - 103 T HA 5.390 - 103 T CA 60.300 - 103 T CB 72.000 - 103 T N 120.500 - 104 K HN 8.200 - 104 K HA 5.090 - 104 K CA 55.100 - 104 K CB 37.400 - 104 K CG 23.900 - 104 K N 124.700 - 105 T HN 9.630 - 105 T HA 4.510 - 105 T CA 60.800 - 105 T CB 67.500 - 105 T N 121.000 - 106 D HN 9.080 - 106 D HA 4.390 - 106 D CA 59.000 - 106 D CB 41.900 - 106 D N 122.200 - 107 K HN 8.500 - 107 K HA 4.040 - 107 K CA 55.600 - 107 K CB 36.400 - 107 K CG 26.000 - 107 K N 111.900 - 108 T HN 7.770 - 108 T HA 5.270 - 108 T CA 60.000 - 108 T CB 72.100 - 108 T N 112.700 - 109 L HN 9.040 - 109 L HA 5.140 - 109 L CA 55.300 - 109 L CB 44.300 - 109 L CG 26.700 - 109 L N 117.200 - 110 V HN 8.730 - 110 V HA 4.530 - 110 V CA 61.200 - 110 V CB 32.200 - 110 V N 123.500 - 111 L HN 8.830 - 111 L HA 5.090 - 111 L CA 55.600 - 111 L CB 44.300 - 111 L CG 29.200 - 111 L N 125.900 - 112 L HN 8.210 - 112 L HA 5.200 - 112 L CA 54.100 - 112 L CB 49.000 - 112 L CG 27.800 - 112 L N 120.700 - 113 M HN 8.600 - 113 M HA 5.440 - 113 M CA 53.900 - 113 M CB 38.000 - 113 M CG 30.200 - 113 M N 123.800 - 114 G HN 9.580 - 114 G HA2 4.720 - 114 G HA3 4.010 - 114 G CA 46.300 - 114 G N 115.900 - 115 K HN 7.840 - 115 K HA 4.100 - 115 K CA 57.500 - 115 K CB 34.300 - 115 K CG 28.200 - 115 K N 118.700 - 116 E HN 9.200 - 116 E HA 4.130 - 116 E CA 58.400 - 116 E CB 29.800 - 116 E N 123.900 - 117 G HN 9.260 - 117 G HA2 4.150 - 117 G HA3 3.720 - 117 G CA 45.700 - 117 G N 115.100 - 118 V HN 7.440 - 118 V HA 4.010 - 118 V CA 63.700 - 118 V CB 32.100 - 118 V N 122.400 - 119 H HN 8.820 - 119 H HA 4.250 - 119 H CA 58.400 - 119 H CB 32.100 - 119 H N 130.600 - 120 G HN 8.810 - 120 G HA2 3.890 - 120 G HA3 3.630 - 120 G CA 47.300 - 120 G N 113.500 - 121 G HN 9.730 - 121 G HA2 3.930 - 121 G HA3 3.930 - 121 G CA 46.900 - 121 G N 113.300 - 122 L HN 7.150 - 122 L HA 4.180 - 122 L CA 58.000 - 122 L CB 41.900 - 122 L CG 27.500 - 122 L N 124.700 - 123 I HN 7.000 - 123 I HA 3.570 - 123 I CA 62.200 - 123 I CB 36.400 - 123 I N 119.900 - 124 N HN 8.240 - 124 N HA 4.300 - 124 N CA 57.600 - 124 N CB 40.000 - 124 N N 120.100 - 125 K HN 7.810 - 125 K HA 4.010 - 125 K CA 59.500 - 125 K CB 32.600 - 125 K N 120.000 - 126 K HN 8.040 - 126 K HA 4.040 - 126 K CA 59.700 - 126 K CB 33.500 - 126 K CG 25.100 - 126 K N 119.500 - 127 C HN 8.350 - 127 C HA 3.810 - 127 C CA 62.300 - 127 C CB 26.500 - 127 C N 121.200 - 128 Y HN 9.130 - 128 Y HA 4.040 - 128 Y CA 62.000 - 128 Y CB 38.700 - 128 Y N 121.600 - 129 E HN 8.750 - 129 E HA 3.990 - 129 E CA 59.900 - 129 E CB 29.300 - 129 E CG 37.100 - 129 E N 121.300 - 130 M HN 7.570 - 130 M HA 4.720 - 130 M CA 56.900 - 130 M CB 31.200 - 130 M CG 31.900 - 130 M N 120.400 - 131 A HN 8.450 - 131 A HA 3.770 - 131 A CA 55.600 - 131 A CB 17.600 - 131 A N 123.000 - 132 S HN 8.380 - 132 S HA 3.980 - 132 S CA 61.700 - 132 S CB 63.600 - 132 S N 113.700 - 133 H HN 7.730 - 133 H HA 4.310 - 133 H CA 59.800 - 133 H CB 30.000 - 133 H N 122.700 - 134 L HN 8.300 - 134 L HA 3.970 - 134 L CA 59.100 - 134 L CB 41.400 - 134 L CG 28.000 - 134 L N 121.800 - 135 R HN 8.750 - 135 R HA 4.410 - 135 R CA 59.900 - 135 R CB 29.600 - 135 R CG 27.400 - 135 R N 121.000 - 136 R HN 7.900 - 136 R HA 4.160 - 136 R CA 58.900 - 136 R CB 30.200 - 136 R CG 28.400 - 136 R N 120.700 - 137 S HN 7.500 - 137 S HA 4.570 - 137 S CA 58.100 - 137 S CB 63.800 - 137 S N 115.400 - 138 Q HN 7.740 - 138 Q HA 3.960 - 138 Q CA 58.000 - 138 Q CB 25.500 - 138 Q CG 34.700 - 138 Q N 111.900 - 139 Y HN 8.120 - 139 Y HA 4.450 - 139 Y CA 59.900 - 139 Y CB 41.500 - 139 Y N 124.900 - -S2 -3 0.804285819661 W -4 0.819785102475 N -5 0.831560798865 A -6 0.856397382654 Y -7 0.870462425975 I -8 0.890346304535 D -9 0.873154425309 N -10 0.851894114989 L -11 0.834788722436 M -12 0.824937177355 A -13 0.800459638195 D -14 0.782194703625 G -15 0.7931125543 T -16 0.819967078894 C -17 0.857023496123 Q -18 0.873792039417 D -19 0.895505973769 A -20 0.893174710122 A -21 0.879486714886 I -22 0.869137579058 V -23 0.865248857204 G -24 0.867539998132 Y -29 0.744369350407 S -30 0.798074417233 V -31 0.846066848127 W -32 0.856421638352 A -33 0.835050602338 A -34 0.747296548571 V -35 0.740009471412 P -36 0.760230524642 G -37 0.85261682706 K -38 0.862606741728 T -39 0.840144297503 F -40 0.796971031014 V -41 0.767280103298 N -42 0.769690502302 I -43 0.7993706136 T -44 0.844009727653 P -45 0.88030983722 A -46 0.896143677567 E -47 0.899366696886 V -48 0.888425741359 G -49 0.893083435306 V -50 0.883512302926 L -51 0.850458528766 V -52 0.788306732867 G -53 0.790448529754 K -54 0.811684585994 D -55 0.86614505616 R -56 0.848656547111 S -57 0.845972078258 S -58 0.832601569535 F -59 0.827543144398 Y -62 0.77193220903 G -63 0.812844146279 L -64 0.858776278832 T -65 0.873126449413 L -66 0.862621063124 G -67 0.836729863856 G -68 0.820668922726 Q -69 0.817410186347 K -70 0.82049040803 C -71 0.799546294419 S -72 0.774881278293 V -73 0.761798804774 I -74 0.794099518826 R -75 0.834764535008 D -76 0.871614256505 S -77 0.872454833493 L -78 0.859984215283 L -83 0.870660087057 F -84 0.908959909547 S -85 0.913770029218 M -86 0.916775772754 D -87 0.909439845681 L -88 0.891845625876 R -89 0.847513757573 T -90 0.804177892402 K -91 0.770293798703 S -95 0.586066834113 A -96 0.663408211191 P -97 0.805479188004 T -98 0.86765219683 F -99 0.90396761992 N -100 0.932019680433 V -101 0.938751028346 T -102 0.935761283173 V -103 0.917818161542 T -104 0.907672980476 K -105 0.900062625908 T -106 0.906243899899 D -107 0.901460345257 K -108 0.895536738004 T -109 0.877973719002 L -110 0.874030164019 V -111 0.881313431525 L -112 0.896690947843 L -113 0.895477101697 M -114 0.87280151492 G -115 0.832181374478 K -116 0.803185714342 E -117 0.803742269245 G -118 0.82735401633 V -119 0.856443229218 H -120 0.853677313832 G -121 0.842914045151 G -122 0.845573530398 L -123 0.861765913075 I -124 0.883526012384 N -125 0.887788583631 K -126 0.89490627851 K -127 0.901099133541 C -128 0.89545755508 Y -129 0.884704035226 E -130 0.870460689651 M -131 0.879177507753 A -132 0.887703804441 S -133 0.898181081823 H -134 0.885520476631 L -135 0.850731153357 R -136 0.807603845393 R -137 0.781221876294 S -138 0.762639970987 Q -139 0.761138345635 Y - -pH -6.40 diff --git a/train_model/shifts/4083.tab b/train_model/shifts/4083.tab deleted file mode 100644 index a5c08ff..0000000 --- a/train_model/shifts/4083.tab +++ /dev/null @@ -1,784 +0,0 @@ -REMARK 1 A HA 3.900 22.913 6.923 -REMARK 1 A CA 51.086 22.913 6.923 -REMARK 1 A CB 18.686 22.913 6.923 -REMARK 2 D HA 4.490 11.710 6.923 -REMARK 2 D CA 53.886 11.710 6.923 -REMARK 2 D CB 41.786 11.710 6.923 -REMARK 26 E HN 7.950 12.043 6.923 -REMARK 26 E HA 3.990 12.043 6.923 -REMARK 26 E CA 59.486 12.043 6.923 -REMARK 26 E CB 28.986 12.043 6.923 -REMARK 26 E CG 36.000 12.043 6.923 -REMARK 26 E N 122.520 12.043 6.923 -REMARK 47 A HN 7.600 13.037 6.923 -REMARK 47 A HA 4.310 13.037 6.923 -REMARK 47 A CA 53.486 13.037 6.923 -REMARK 47 A CB 19.186 13.037 6.923 -REMARK 47 A N 120.720 13.037 6.923 -REMARK 48 G HN 7.580 12.640 6.923 -REMARK 48 G HA2 4.310 12.640 6.923 -REMARK 48 G HA3 4.080 12.640 6.923 -REMARK 48 G CA 44.686 12.640 6.923 -REMARK 48 G N 104.320 12.640 6.923 -REMARK 49 G HN 8.340 11.257 6.923 -REMARK 49 G HA2 3.940 11.257 6.923 -REMARK 49 G HA3 3.670 11.257 6.923 -REMARK 49 G CA 45.386 11.257 6.923 -REMARK 49 G N 104.120 11.257 6.923 -REMARK 73 A HN 7.280 11.227 6.923 -REMARK 73 A HA 4.340 11.227 6.923 -REMARK 73 A CA 51.886 11.227 6.923 -REMARK 73 A CB 19.286 11.227 6.923 -REMARK 73 A N 119.220 11.227 6.923 -REMARK 76 A HN 8.570 16.827 6.923 -REMARK 76 A HA 4.500 16.827 6.923 -REMARK 76 A CA 53.486 16.827 6.923 -REMARK 76 A CB 19.586 16.827 6.923 -REMARK 76 A N 122.120 16.827 6.923 -REMARK 77 M HN 8.480 13.050 6.923 -REMARK 77 M HA 4.590 13.050 6.923 -REMARK 77 M CA 55.986 13.050 6.923 -REMARK 77 M CB 34.386 13.050 6.923 -REMARK 77 M CG 34.000 13.050 6.923 -REMARK 77 M N 116.320 13.050 6.923 -REMARK 78 S HN 7.450 11.433 6.923 -REMARK 78 S HA 4.380 11.433 6.923 -REMARK 78 S CA 61.986 11.433 6.923 -REMARK 78 S CB 63.486 11.433 6.923 -REMARK 78 S N 112.920 11.433 6.923 -REMARK 91 K HA 3.760 11.300 6.923 -REMARK 91 K CA 59.986 11.300 6.923 -REMARK 91 K CB 32.086 11.300 6.923 -REMARK 91 K CG 24.500 11.300 6.923 -REMARK 127 G HN 7.970 11.303 6.923 -REMARK 127 G HA2 4.010 11.303 6.923 -REMARK 127 G HA3 4.010 11.303 6.923 -REMARK 127 G CA 46.686 11.303 6.923 -REMARK 127 G N 110.420 11.303 6.923 -REMARK 128 M HN 8.250 13.550 6.923 -REMARK 128 M HA 4.210 13.550 6.923 -REMARK 128 M CA 57.186 13.550 6.923 -REMARK 128 M CB 35.686 13.550 6.923 -REMARK 128 M CG 32.400 13.550 6.923 -REMARK 128 M N 124.720 13.550 6.923 - -DATA SEQUENCE ADKELKFLVV DDFSTMRRIV RNLLKELGFN NVEEAEDGVD ALNKLQAGGY -DATA SEQUENCE GFVISDWNMP NMDGLELLKT IRADGAMSAL PVLMVTAEAK KENIIAAAQA -DATA SEQUENCE GASGYVVKPF TAATLEEKLN KIFEKLGM - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 K HN 8.480 - 3 K HA 4.260 - 3 K CA 57.186 - 3 K CB 30.686 - 3 K CG 24.686 - 3 K N 122.420 - 4 E HN 8.680 - 4 E HA 4.480 - 4 E CA 55.886 - 4 E CB 29.186 - 4 E CG 36.486 - 4 E N 119.520 - 5 L HN 7.510 - 5 L HA 3.840 - 5 L CA 56.586 - 5 L CB 43.286 - 5 L CG 26.386 - 5 L N 124.320 - 6 K HN 8.470 - 6 K HA 5.100 - 6 K CA 56.286 - 6 K CB 33.686 - 6 K N 126.320 - 7 F HN 9.200 - 7 F HA 5.410 - 7 F CA 57.286 - 7 F CB 43.586 - 7 F N 128.820 - 8 L HN 8.780 - 8 L HA 5.130 - 8 L CA 53.086 - 8 L CB 44.086 - 8 L N 122.120 - 9 V HN 9.040 - 9 V HA 4.800 - 9 V CA 61.586 - 9 V CB 33.186 - 9 V N 127.720 - 10 V HN 9.210 - 10 V HA 4.820 - 10 V CA 59.886 - 10 V CB 32.786 - 10 V N 127.820 - 11 D HN 8.110 - 11 D HA 4.650 - 11 D CA 55.586 - 11 D CB 43.786 - 11 D N 125.020 - 12 D HN 9.380 - 12 D HA 5.080 - 12 D CA 55.186 - 12 D CB 40.286 - 12 D N 124.520 - 13 F HA 5.260 - 13 F CA 54.486 - 13 F CB 38.286 - 15 T HA 3.770 - 15 T CA 65.586 - 15 T CB 68.286 - 16 M HN 6.490 - 16 M HA 4.510 - 16 M CA 56.086 - 16 M CB 31.286 - 16 M CG 32.786 - 16 M N 119.420 - 17 R HN 7.570 - 17 R HA 3.820 - 17 R CA 60.686 - 17 R CB 30.686 - 17 R CG 24.486 - 17 R N 117.420 - 18 R HN 7.620 - 18 R HA 3.930 - 18 R CA 58.986 - 18 R CB 29.586 - 18 R CG 27.386 - 18 R N 117.220 - 19 I HN 7.760 - 19 I HA 3.720 - 19 I CA 65.586 - 19 I CB 37.986 - 19 I N 120.620 - 20 V HN 8.280 - 20 V HA 3.430 - 20 V CA 67.386 - 20 V CB 31.186 - 20 V N 119.420 - 21 R HN 8.600 - 21 R HA 3.820 - 21 R CA 60.586 - 21 R CB 30.686 - 21 R CG 27.586 - 21 R N 119.820 - 22 N HN 8.420 - 22 N HA 4.560 - 22 N CA 55.886 - 22 N CB 37.686 - 22 N N 119.320 - 23 L HN 8.440 - 23 L HA 4.160 - 23 L CA 58.186 - 23 L CB 42.486 - 23 L N 123.420 - 24 L HN 8.330 - 24 L HA 3.830 - 24 L CA 58.386 - 24 L CB 40.286 - 24 L CG 26.686 - 24 L N 118.220 - 25 K HN 7.940 - 25 K HA 3.750 - 25 K CA 59.986 - 25 K CB 31.786 - 25 K CG 24.886 - 25 K N 120.820 - 27 L HN 7.430 - 27 L HA 4.280 - 27 L CA 54.486 - 27 L CB 42.386 - 27 L CG 26.286 - 27 L N 117.320 - 28 G HN 7.740 - 28 G HA2 3.940 - 28 G HA3 3.540 - 28 G CA 44.786 - 28 G N 106.520 - 29 F HN 8.170 - 29 F HA 4.860 - 29 F CA 57.286 - 29 F CB 38.786 - 29 F N 121.320 - 30 N HN 8.280 - 30 N HA 4.680 - 30 N CA 53.786 - 30 N CB 40.686 - 30 N N 118.420 - 31 N HN 9.820 - 31 N HA 5.010 - 31 N CA 52.286 - 31 N CB 36.586 - 31 N N 124.620 - 32 V HN 7.530 - 32 V HA 4.990 - 32 V CA 60.986 - 32 V CB 36.486 - 32 V N 122.420 - 33 E HN 9.060 - 33 E HA 4.930 - 33 E CA 53.986 - 33 E CB 34.186 - 33 E CG 36.386 - 33 E N 127.020 - 34 E HN 8.920 - 34 E HA 5.440 - 34 E CA 54.886 - 34 E CB 34.986 - 34 E CG 35.686 - 34 E N 121.220 - 35 A HN 8.840 - 35 A HA 4.810 - 35 A CA 50.286 - 35 A CB 22.886 - 35 A N 120.620 - 36 E HN 9.480 - 36 E HA 4.620 - 36 E CA 56.886 - 36 E CB 31.986 - 36 E CG 35.886 - 36 E N 117.720 - 37 D HN 7.490 - 37 D HA 5.300 - 37 D CA 53.886 - 37 D CB 41.486 - 37 D N 110.520 - 38 G HN 8.080 - 38 G HA2 3.750 - 38 G HA3 3.610 - 38 G CA 48.586 - 38 G N 102.420 - 39 V HN 7.950 - 39 V HA 3.500 - 39 V CA 66.086 - 39 V CB 31.586 - 39 V N 123.020 - 40 D HN 8.570 - 40 D HA 4.440 - 40 D CA 56.586 - 40 D CB 42.586 - 40 D N 121.420 - 41 A HN 8.300 - 41 A HA 3.610 - 41 A CA 55.186 - 41 A CB 19.986 - 41 A N 117.220 - 42 L HN 8.120 - 42 L HA 3.750 - 42 L CA 58.386 - 42 L CB 41.386 - 42 L N 118.720 - 43 N HN 7.850 - 43 N HA 4.390 - 43 N CA 56.186 - 43 N CB 38.186 - 43 N N 117.220 - 44 K HN 7.920 - 44 K HA 4.110 - 44 K CA 60.186 - 44 K CB 32.086 - 44 K CG 24.686 - 44 K N 120.620 - 45 L HN 8.750 - 45 L HA 3.830 - 45 L CA 57.386 - 45 L CB 42.286 - 45 L N 118.920 - 46 Q HN 7.840 - 46 Q HA 4.030 - 46 Q CA 57.886 - 46 Q CB 28.286 - 46 Q CG 33.986 - 46 Q N 116.920 - 50 Y HN 8.070 - 50 Y HA 4.070 - 50 Y CA 60.786 - 50 Y CB 39.186 - 50 Y N 118.820 - 51 G HN 9.530 - 51 G HA2 4.510 - 51 G HA3 3.440 - 51 G CA 44.486 - 51 G N 107.320 - 52 F HN 7.550 - 52 F HA 4.100 - 52 F CA 58.186 - 52 F CB 43.586 - 52 F N 121.720 - 53 V HN 8.210 - 53 V HA 5.130 - 53 V CA 61.286 - 53 V CB 34.786 - 53 V N 127.220 - 54 I HN 9.230 - 54 I HA 5.100 - 54 I CA 60.586 - 54 I CB 40.286 - 54 I N 128.320 - 55 S HN 8.930 - 55 S HA 5.400 - 55 S CA 56.386 - 55 S CB 65.986 - 55 S N 119.020 - 56 D HN 8.440 - 56 D HA 5.100 - 56 D CA 54.686 - 56 D CB 38.886 - 56 D N 127.020 - 57 W HA 4.210 - 57 W CA 59.986 - 57 W CB 30.786 - 58 N HN 8.140 - 58 N HA 5.120 - 58 N CA 54.886 - 58 N N 116.620 - 59 M HN 7.360 - 59 M HA 4.800 - 59 M CA 53.986 - 59 M CB 34.486 - 59 M N 124.120 - 60 P HA 4.420 - 60 P CA 62.286 - 60 P CB 32.886 - 60 P CG 26.986 - 61 N HN 8.620 - 61 N HA 4.050 - 61 N CA 59.186 - 61 N CB 37.686 - 61 N N 112.220 - 62 M HN 9.270 - 62 M HA 4.210 - 62 M CA 57.086 - 62 M CB 35.686 - 62 M CG 31.186 - 62 M N 123.320 - 63 D HN 8.600 - 63 D HA 4.490 - 63 D CA 53.186 - 63 D CB 40.686 - 63 D N 127.420 - 64 G HN 8.630 - 64 G HA2 3.990 - 64 G HA3 3.480 - 64 G CA 47.386 - 64 G N 103.720 - 65 L HN 7.560 - 65 L HA 3.740 - 65 L CA 57.086 - 65 L CB 40.686 - 65 L CG 26.986 - 65 L N 122.120 - 66 E HN 8.190 - 66 E HA 3.840 - 66 E CA 59.086 - 66 E CB 29.086 - 66 E CG 36.186 - 66 E N 120.120 - 67 L HN 8.320 - 67 L HA 4.090 - 67 L CA 58.786 - 67 L CB 41.186 - 67 L CG 26.886 - 67 L N 124.020 - 68 L HN 8.200 - 68 L HA 3.780 - 68 L CA 58.486 - 68 L CB 41.186 - 68 L N 121.020 - 69 K HN 8.360 - 69 K HA 3.800 - 69 K CA 59.986 - 69 K CB 32.186 - 69 K CG 24.686 - 69 K N 116.320 - 70 T HN 8.000 - 70 T HA 3.810 - 70 T CA 67.286 - 70 T CB 68.286 - 70 T N 117.620 - 71 I HN 8.450 - 71 I HA 3.390 - 71 I CA 65.886 - 71 I CB 38.786 - 71 I N 123.820 - 72 R HN 8.120 - 72 R HA 4.010 - 72 R CA 57.186 - 72 R CB 29.186 - 72 R N 113.620 - 74 D HN 7.400 - 74 D HA 4.580 - 74 D CA 53.986 - 74 D CB 43.986 - 74 D N 122.020 - 75 G HN 8.740 - 75 G HA2 3.900 - 75 G HA3 3.900 - 75 G CA 47.386 - 75 G N 112.720 - 79 A HN 8.200 - 79 A HA 4.450 - 79 A CA 51.086 - 79 A CB 18.886 - 79 A N 123.420 - 80 L HN 7.830 - 80 L HA 4.160 - 80 L CA 53.786 - 80 L CB 42.986 - 80 L CG 26.686 - 80 L N 124.220 - 81 P HA 4.010 - 81 P CA 62.486 - 81 P CB 31.586 - 81 P CG 27.986 - 82 V HN 7.680 - 82 V HA 4.790 - 82 V CA 60.386 - 82 V CB 36.086 - 82 V N 119.120 - 83 L HN 9.100 - 83 L HA 4.550 - 83 L CA 52.686 - 83 L CB 45.586 - 83 L CG 26.886 - 83 L N 130.620 - 84 M HN 8.090 - 84 M HA 5.530 - 84 M CA 52.886 - 84 M CB 32.086 - 84 M CG 32.086 - 84 M N 125.020 - 85 V HN 9.110 - 85 V HA 4.990 - 85 V CA 61.086 - 85 V CB 33.186 - 85 V N 124.020 - 86 T HN 8.500 - 86 T HA 5.100 - 86 T CA 58.786 - 86 T CB 70.586 - 86 T N 116.820 - 87 A HN 8.810 - 87 A HA 4.630 - 87 A CA 52.686 - 87 A CB 19.886 - 87 A N 126.420 - 88 E HN 7.970 - 88 E HA 4.320 - 88 E CA 56.186 - 88 E CB 29.386 - 88 E N 116.920 - 89 A HA 4.210 - 89 A CA 51.486 - 89 A CB 17.586 - 90 K HN 7.380 - 90 K HA 4.400 - 90 K CA 55.286 - 90 K CB 33.186 - 90 K CG 24.986 - 90 K N 121.420 - 92 E HN 9.590 - 92 E HA 3.950 - 92 E CA 59.986 - 92 E CB 28.686 - 92 E CG 36.486 - 92 E N 116.520 - 93 N HN 7.230 - 93 N HA 4.560 - 93 N CA 54.886 - 93 N CB 37.086 - 93 N N 118.320 - 94 I HN 7.440 - 94 I HA 3.170 - 94 I CA 64.986 - 94 I CB 37.486 - 94 I N 121.920 - 95 I HN 7.960 - 95 I HA 3.790 - 95 I CA 64.486 - 95 I CB 37.786 - 95 I N 119.920 - 96 A HN 7.640 - 96 A HA 4.210 - 96 A CA 55.186 - 96 A CB 18.286 - 96 A N 122.120 - 97 A HN 8.460 - 97 A HA 3.920 - 97 A CA 54.986 - 97 A CB 17.086 - 97 A N 119.520 - 98 A HN 8.160 - 98 A HA 4.210 - 98 A CA 55.486 - 98 A CB 17.886 - 98 A N 122.120 - 99 Q HN 8.700 - 99 Q HA 4.040 - 99 Q CA 58.686 - 99 Q CB 28.286 - 99 Q CG 34.386 - 99 Q N 119.120 - 100 A HN 7.560 - 100 A HA 4.350 - 100 A CA 51.886 - 100 A CB 19.286 - 100 A N 118.620 - 101 G HN 7.590 - 101 G HA2 4.220 - 101 G HA3 3.890 - 101 G CA 45.786 - 101 G N 102.720 - 102 A HN 8.720 - 102 A HA 3.940 - 102 A CA 53.686 - 102 A CB 18.586 - 102 A N 125.220 - 103 S HN 9.040 - 103 S HA 4.420 - 103 S CA 60.186 - 103 S CB 61.186 - 103 S N 118.220 - 104 G HN 7.640 - 104 G HA2 4.140 - 104 G HA3 3.850 - 104 G CA 44.886 - 104 G N 102.920 - 105 Y HN 8.440 - 105 Y HA 5.880 - 105 Y CA 56.186 - 105 Y CB 41.486 - 105 Y N 119.520 - 106 V HN 8.950 - 106 V HA 4.290 - 106 V CA 59.586 - 106 V CB 35.386 - 106 V N 120.520 - 107 V HN 8.110 - 107 V HA 4.990 - 107 V CA 60.586 - 107 V CB 36.486 - 107 V N 126.720 - 108 K HN 8.450 - 108 K HA 4.640 - 108 K CA 53.586 - 108 K CB 33.086 - 108 K CG 24.586 - 108 K N 124.120 - 109 P HA 4.390 - 109 P CA 62.386 - 109 P CB 34.586 - 109 P CG 24.586 - 110 F HN 7.750 - 110 F HA 5.500 - 110 F CA 53.786 - 110 F CB 40.786 - 110 F N 116.120 - 111 T HN 7.860 - 111 T HA 4.540 - 111 T CA 59.486 - 111 T CB 71.886 - 111 T N 108.920 - 112 A HN 9.200 - 112 A HA 3.970 - 112 A CA 55.986 - 112 A CB 17.286 - 112 A N 123.320 - 113 A HN 8.210 - 113 A HA 4.250 - 113 A CA 55.086 - 113 A CB 18.186 - 113 A N 118.720 - 114 T HN 7.810 - 114 T HA 4.060 - 114 T CA 65.986 - 114 T CB 68.486 - 114 T N 117.120 - 115 L HN 8.240 - 115 L HA 3.650 - 115 L CA 58.286 - 115 L CB 41.086 - 115 L CG 26.886 - 115 L N 122.320 - 116 E HN 8.890 - 116 E HA 3.640 - 116 E CA 60.086 - 116 E CB 29.786 - 116 E CG 35.686 - 116 E N 119.320 - 117 E HN 7.660 - 117 E HA 4.070 - 117 E CA 59.586 - 117 E CB 29.486 - 117 E CG 36.186 - 117 E N 118.220 - 118 K HN 7.840 - 118 K HA 3.950 - 118 K CA 57.686 - 118 K CB 31.686 - 118 K CG 24.686 - 118 K N 117.220 - 119 L HN 8.550 - 119 L HA 3.410 - 119 L CA 57.986 - 119 L CB 40.586 - 119 L CG 26.286 - 119 L N 118.420 - 120 N HN 8.580 - 120 N HA 4.560 - 120 N CA 56.186 - 120 N CB 37.486 - 120 N N 116.120 - 121 K HN 7.780 - 121 K HA 4.150 - 121 K CA 58.886 - 121 K CB 32.186 - 121 K CG 25.286 - 121 K N 119.520 - 122 I HN 7.510 - 122 I HA 3.730 - 122 I CA 65.586 - 122 I CB 37.886 - 122 I N 122.120 - 123 F HN 9.140 - 123 F HA 4.670 - 123 F CA 58.886 - 123 F CB 37.386 - 123 F N 118.920 - 124 E HN 8.320 - 124 E HA 4.240 - 124 E CA 59.386 - 124 E CB 29.986 - 124 E CG 36.186 - 124 E N 118.120 - 125 K HN 7.750 - 125 K HA 4.180 - 125 K CA 58.586 - 125 K CB 32.386 - 125 K CG 25.186 - 125 K N 120.320 - 126 L HN 7.960 - 126 L HA 4.420 - 126 L CA 54.786 - 126 L CB 42.686 - 126 L CG 27.186 - 126 L N 116.720 - -S2 -3 0.506926228769 K -4 0.580069552091 E -5 0.752694699691 L -6 0.850202823613 K -7 0.894494919337 F -8 0.907880888114 L -9 0.907760067411 V -10 0.902925925094 V -11 0.8992163162 D -12 0.905659163772 D -13 0.917168012436 F -15 0.90800963626 T -16 0.890972729859 M -17 0.895438308016 R -18 0.901893056727 R -19 0.917780595757 I -20 0.917169354538 V -21 0.898667830433 R -22 0.873973406672 N -23 0.864107376921 L -24 0.87232559714 L -25 0.872174046164 K -27 0.758604726547 L -28 0.683260293545 G -29 0.677306243798 F -30 0.727150827536 N -31 0.826580876522 N -32 0.888641085848 V -33 0.908461729067 E -34 0.90431775784 E -35 0.892057423257 A -36 0.878173661903 E -37 0.882416999869 D -38 0.891031246172 G -39 0.905599795439 V -40 0.907124189444 D -41 0.904542017638 A -42 0.89425659852 L -43 0.88322365582 N -44 0.871716630616 K -45 0.862829768164 L -46 0.854569941606 Q -50 0.857601540107 Y -51 0.860462049978 G -52 0.871310059752 F -53 0.89598049648 V -54 0.905918751095 I -55 0.904181879253 S -56 0.887582264776 D -57 0.869369541911 W -58 0.839309311687 N -59 0.842374215805 M -60 0.855108421371 P -61 0.886300704912 N -62 0.861661348916 M -63 0.841766130375 D -64 0.831945800725 G -65 0.851324510167 L -66 0.869761230668 E -67 0.881263505805 L -68 0.897959125443 L -69 0.913624035468 K -70 0.922248554377 T -71 0.912229515667 I -72 0.886507497387 R -74 0.847661742293 D -75 0.839684647451 G -79 0.744323754031 A -80 0.7634184962 L -81 0.808383487164 P -82 0.869697277993 V -83 0.899999078472 L -84 0.914526074675 M -85 0.897992365238 V -86 0.847807597734 T -87 0.732938647627 A -88 0.662609869159 E -89 0.6658436237 A -90 0.749324392551 K -92 0.88374103838 E -93 0.891260840069 N -94 0.898310617199 I -95 0.889505624457 I -96 0.877042943401 A -97 0.859658374081 A -98 0.836089188085 A -99 0.80868209714 Q -100 0.771655516173 A -101 0.751809460738 G -102 0.750165680332 A -103 0.786035892951 S -104 0.828741760468 G -105 0.879792456814 Y -106 0.887504318098 V -107 0.874208428573 V -108 0.857536829073 K -109 0.862932705738 P -110 0.888641366949 F -111 0.891476799722 T -112 0.891430168399 A -113 0.88415965977 A -114 0.898563483958 T -115 0.904787973693 L -116 0.90490486445 E -117 0.898393324354 E -118 0.891185301934 K -119 0.886331435659 L -120 0.874839943816 N -121 0.860258189975 K -122 0.854435421568 I -123 0.834880070756 F -124 0.815582155943 E -125 0.775973644403 K -126 0.762539073756 L - -pH -6.75 diff --git a/train_model/shifts/4084.tab b/train_model/shifts/4084.tab deleted file mode 100644 index 5a0b2fa..0000000 --- a/train_model/shifts/4084.tab +++ /dev/null @@ -1,484 +0,0 @@ - -DATA SEQUENCE MSKSESPKEP EQLRKLFIGG LSFETTDESL RSHFEQWGTL TDCVVMRDPN -DATA SEQUENCE TKRSRGFGFV TYATVEEVDA AMNARPHKVD GRVVEPKRA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 9 E HA 4.757 - 9 E HN 8.360 - 9 E CA 54.500 - 9 E CB 29.600 - 9 E N 122.353 - 10 P HA 4.447 - 10 P CA 63.700 - 10 P CB 32.400 - 11 E HA 3.827 - 11 E HN 8.740 - 11 E CA 59.600 - 11 E CB 29.900 - 11 E N 123.753 - 12 Q HA 4.117 - 12 Q HN 8.650 - 12 Q CA 58.400 - 12 Q CB 28.200 - 12 Q N 117.253 - 13 L HA 4.397 - 13 L HN 7.520 - 13 L CA 56.000 - 13 L CB 42.400 - 13 L N 117.653 - 14 R HA 4.547 - 14 R HN 7.640 - 14 R CA 56.200 - 14 R CB 31.000 - 14 R N 118.053 - 15 K HA 5.317 - 15 K HN 7.000 - 15 K CA 55.400 - 15 K CB 35.900 - 15 K N 120.953 - 16 L HA 5.147 - 16 L HN 9.650 - 16 L CA 53.200 - 16 L CB 45.000 - 16 L N 127.053 - 17 F HA 4.707 - 17 F HN 9.060 - 17 F CA 57.300 - 17 F CB 40.700 - 17 F N 124.553 - 18 I HA 4.147 - 18 I HN 8.520 - 18 I CA 59.300 - 18 I CB 37.000 - 18 I N 127.953 - 19 G HA2 4.567 - 19 G HN 8.000 - 19 G HA3 3.877 - 19 G CA 43.600 - 19 G N 113.953 - 20 G HA2 4.057 - 20 G HN 8.580 - 20 G HA3 3.887 - 20 G CA 46.600 - 20 G N 108.453 - 21 L HA 4.147 - 21 L HN 7.530 - 21 L CA 54.200 - 21 L CB 42.900 - 21 L N 116.253 - 22 S HA 4.247 - 22 S HN 9.140 - 22 S CA 57.600 - 22 S CB 63.100 - 22 S N 115.653 - 23 F HA 4.437 - 23 F HN 9.110 - 23 F CA 60.300 - 23 F CB 37.600 - 23 F N 129.253 - 24 E HA 4.377 - 24 E HN 8.330 - 24 E CA 56.700 - 24 E CB 30.000 - 24 E N 117.053 - 25 T HA 4.237 - 25 T HN 7.320 - 25 T CA 64.900 - 25 T CB 68.700 - 25 T N 119.753 - 26 T HA 4.607 - 26 T HN 8.460 - 26 T CA 59.300 - 26 T CB 73.100 - 26 T N 120.353 - 27 D HA 4.037 - 27 D HN 8.840 - 27 D CA 58.200 - 27 D CB 40.000 - 27 D N 121.353 - 28 E HA 4.107 - 28 E HN 8.470 - 28 E CA 60.300 - 28 E CB 29.200 - 28 E N 117.453 - 29 S HA 4.427 - 29 S HN 8.420 - 29 S CA 61.700 - 29 S CB 62.200 - 29 S N 121.453 - 30 L HA 4.187 - 30 L HN 8.540 - 30 L CA 58.200 - 30 L CB 42.600 - 30 L N 127.753 - 31 R HA 3.977 - 31 R HN 8.070 - 31 R CA 59.700 - 31 R CB 30.700 - 31 R N 122.453 - 32 S HA 4.247 - 32 S HN 8.360 - 32 S CA 61.300 - 32 S CB 62.900 - 32 S N 113.853 - 33 H HA 4.527 - 33 H HN 7.430 - 33 H CA 60.100 - 33 H CB 29.300 - 33 H N 115.953 - 34 F HA 4.657 - 34 F HN 8.290 - 34 F CA 64.200 - 34 F CB 38.500 - 34 F N 114.453 - 35 E HA 5.077 - 35 E HN 9.300 - 35 E CA 58.000 - 35 E CB 28.700 - 35 E N 125.553 - 36 Q HA 3.847 - 36 Q HN 6.980 - 36 Q CA 58.000 - 36 Q CB 27.600 - 36 Q N 117.653 - 37 W HA 4.597 - 37 W HN 7.050 - 37 W CA 61.600 - 37 W CB 29.000 - 37 W N 115.553 - 38 G HA2 4.647 - 38 G HN 7.340 - 38 G HA3 4.057 - 38 G CA 45.500 - 38 G N 106.053 - 39 T HA 4.357 - 39 T HN 8.670 - 39 T CA 63.000 - 39 T CB 69.900 - 39 T N 117.853 - 40 L HA 5.067 - 40 L HN 8.870 - 40 L CA 53.000 - 40 L CB 41.800 - 40 L N 127.553 - 41 T HA 4.317 - 41 T HN 8.950 - 41 T CA 62.800 - 41 T CB 67.700 - 41 T N 118.253 - 42 D HA 4.747 - 42 D HN 7.530 - 42 D CA 54.200 - 42 D CB 44.300 - 42 D N 119.653 - 43 C HA 4.967 - 43 C HN 8.500 - 43 C CA 59.500 - 43 C CB 26.400 - 43 C N 124.653 - 44 V HA 4.707 - 44 V HN 8.770 - 44 V CA 60.200 - 44 V CB 36.600 - 44 V N 127.653 - 45 V HA 3.837 - 45 V HN 8.310 - 45 V CA 62.500 - 45 V CB 33.100 - 45 V N 126.453 - 46 M HA 4.567 - 46 M HN 8.480 - 46 M CA 54.800 - 46 M CB 30.400 - 46 M N 127.853 - 47 R HA 4.957 - 47 R HN 8.360 - 47 R CA 54.300 - 47 R CB 34.000 - 47 R N 121.553 - 48 D HA 4.817 - 48 D HN 8.620 - 48 D CA 52.100 - 48 D CB 42.900 - 48 D N 126.153 - 49 P HA 4.427 - 49 P CA 64.600 - 49 P CB 32.300 - 50 N HA 4.857 - 50 N HN 8.590 - 50 N CA 55.400 - 50 N CB 39.500 - 50 N N 116.453 - 51 T HA 4.407 - 51 T HN 8.330 - 51 T CA 62.100 - 51 T CB 70.700 - 51 T N 109.753 - 52 K HA 4.037 - 52 K HN 8.120 - 52 K CA 58.000 - 52 K CB 29.300 - 52 K N 115.553 - 53 R HA 4.287 - 53 R HN 7.890 - 53 R CA 56.300 - 53 R CB 31.100 - 53 R N 121.353 - 54 S HA 4.297 - 54 S HN 8.860 - 54 S CA 58.600 - 54 S CB 63.800 - 54 S N 117.853 - 55 R HA 4.517 - 55 R HN 9.020 - 55 R CA 56.100 - 55 R CB 31.400 - 55 R N 124.453 - 56 G HA2 4.227 - 56 G HN 9.420 - 56 G HA3 3.217 - 56 G CA 45.700 - 56 G N 108.353 - 57 F HA 5.317 - 57 F HN 7.070 - 57 F CA 54.900 - 57 F CB 41.800 - 57 F N 113.353 - 58 G HA2 4.267 - 58 G HN 8.370 - 58 G HA3 4.037 - 58 G CA 45.300 - 58 G N 107.753 - 59 F HA 5.777 - 59 F HN 8.930 - 59 F CA 56.500 - 59 F CB 44.100 - 59 F N 116.053 - 60 V HA 4.667 - 60 V HN 8.590 - 60 V CA 59.500 - 60 V CB 34.700 - 60 V N 116.153 - 61 T HA 5.207 - 61 T HN 8.210 - 61 T CA 60.900 - 61 T CB 70.200 - 61 T N 121.053 - 62 Y HA 5.467 - 62 Y HN 8.410 - 62 Y CA 58.400 - 62 Y CB 42.300 - 62 Y N 126.153 - 63 A HA 4.177 - 63 A HN 8.770 - 63 A CA 55.300 - 63 A CB 19.100 - 63 A N 122.453 - 64 T HA 5.027 - 64 T HN 7.990 - 64 T CA 59.100 - 64 T CB 73.200 - 64 T N 106.053 - 65 V HA 3.787 - 65 V HN 8.990 - 65 V CA 65.700 - 65 V CB 31.600 - 65 V N 121.853 - 66 E HA 4.167 - 66 E HN 8.720 - 66 E CA 60.400 - 66 E CB 28.900 - 66 E N 121.753 - 67 E HA 3.987 - 67 E HN 7.510 - 67 E CA 59.300 - 67 E CB 29.200 - 67 E N 121.653 - 68 V HA 3.277 - 68 V HN 6.910 - 68 V CA 66.400 - 68 V CB 31.200 - 68 V N 119.353 - 69 D HA 4.247 - 69 D HN 8.150 - 69 D CA 57.400 - 69 D CB 39.900 - 69 D N 120.253 - 70 A HA 4.197 - 70 A HN 7.760 - 70 A CA 55.200 - 70 A CB 18.200 - 70 A N 123.853 - 71 A HA 3.087 - 71 A HN 8.140 - 71 A CA 55.400 - 71 A CB 18.200 - 71 A N 122.353 - 72 M HA 4.527 - 72 M HN 8.720 - 72 M CA 56.300 - 72 M CB 30.700 - 72 M N 118.953 - 73 N HA 4.747 - 73 N HN 8.060 - 73 N CA 54.300 - 73 N CB 38.600 - 73 N N 119.853 - 74 A HA 4.447 - 74 A HN 6.980 - 74 A CA 51.300 - 74 A CB 19.000 - 74 A N 123.553 - 75 R HA 3.797 - 75 R HN 6.940 - 75 R CA 54.900 - 75 R CB 30.400 - 75 R N 117.953 - 76 P HA 4.587 - 76 P CA 61.800 - 76 P CB 35.100 - 77 H HA 4.647 - 77 H HN 9.460 - 77 H CA 56.200 - 77 H CB 32.100 - 77 H N 122.453 - 78 K HA 5.097 - 78 K HN 8.510 - 78 K CA 54.700 - 78 K CB 33.500 - 78 K N 126.253 - 79 V HA 4.097 - 79 V HN 8.660 - 79 V CA 60.800 - 79 V CB 33.400 - 79 V N 125.153 - 80 D HA 4.357 - 80 D HN 9.590 - 80 D CA 56.000 - 80 D CB 39.800 - 80 D N 129.653 - 81 G HA2 4.277 - 81 G HN 8.540 - 81 G HA3 3.577 - 81 G CA 45.500 - 81 G N 102.653 - 82 R HA 4.767 - 82 R HN 7.580 - 82 R CA 53.200 - 82 R CB 32.500 - 82 R N 121.253 - 83 V HA 4.617 - 83 V HN 8.690 - 83 V CA 63.200 - 83 V CB 31.000 - 83 V N 125.753 - 84 V HA 4.817 - 84 V HN 8.440 - 84 V CA 59.600 - 84 V CB 32.800 - 84 V N 123.753 - 85 E HA 5.207 - 85 E HN 8.740 - 85 E CA 53.000 - 85 E CB 31.400 - 85 E N 122.153 - 86 P HA 5.427 - 86 P CA 61.600 - 86 P CB 32.800 - 87 K HA 4.787 - 87 K HN 9.400 - 87 K CA 55.000 - 87 K CB 36.700 - 87 K N 122.053 - 88 R HA 4.477 - 88 R HN 8.880 - 88 R CA 57.300 - 88 R CB 30.300 - 88 R N 123.853 - -S2 -9 0.579034024216 E -10 0.643492319291 P -11 0.804057636875 E -12 0.804252516737 Q -13 0.808421619394 L -14 0.823074614921 R -15 0.870676300552 K -16 0.88288468933 L -17 0.855358731718 F -18 0.824109271921 I -19 0.797318640147 G -20 0.760657620068 G -21 0.759089811206 L -22 0.748266365664 S -23 0.789036418747 F -24 0.80426862413 E -25 0.859595315276 T -26 0.887234706704 T -27 0.910014932032 D -28 0.893868926235 E -29 0.873294339845 S -30 0.853402190183 L -31 0.858302180759 R -32 0.875400920324 S -33 0.900476916848 H -34 0.910845898387 F -35 0.909016298237 E -36 0.89503185791 Q -37 0.879238464146 W -38 0.862365178384 G -39 0.848372848859 T -40 0.840677260591 L -41 0.825218649097 T -42 0.836313963102 D -43 0.840685411528 C -44 0.849599722363 V -45 0.822663638029 V -46 0.81349936746 M -47 0.805857010749 R -48 0.789618291486 D -49 0.715363215015 P -50 0.703902679869 N -51 0.682468506424 T -52 0.708116330571 K -53 0.594723846518 R -54 0.597612069292 S -55 0.635840251917 R -56 0.792993543038 G -57 0.870746335158 F -58 0.88254670774 G -59 0.903857625354 F -60 0.905058311272 V -61 0.899822291997 T -62 0.889268238968 Y -63 0.88336565217 A -64 0.891023490142 T -65 0.890155560341 V -66 0.898457310561 E -67 0.905007157162 E -68 0.912409776992 V -69 0.911350037601 D -70 0.885349669543 A -71 0.853381535311 A -72 0.760221712116 M -73 0.734176634372 N -74 0.736914867099 A -75 0.799661341657 R -76 0.832230592776 P -77 0.834997381532 H -78 0.853348967195 K -79 0.85220430708 V -80 0.865161043583 D -81 0.850783109049 G -82 0.861627013074 R -83 0.862639320747 V -84 0.883882351869 V -85 0.88735821518 E -86 0.883541134808 P -87 0.852115666667 K -88 0.834287924559 R - -pH -5.70 diff --git a/train_model/shifts/4087.tab b/train_model/shifts/4087.tab deleted file mode 100644 index 144355b..0000000 --- a/train_model/shifts/4087.tab +++ /dev/null @@ -1,623 +0,0 @@ -REMARK 89 P HA 4.430 21.273 13.159 -REMARK 89 P CA 65.060 21.273 13.159 -REMARK 89 P CB 32.560 21.273 13.159 -REMARK 89 P CG 26.600 21.273 13.159 - -DATA SEQUENCE APRRTTNDGF HLLKAGGSCF ALISGTANQV KCYRFRVKKN HRHRYENCTT -DATA SEQUENCE TWFTVADNGA ERQGQAQILI TFGSPSQRQD FLKHVPLPPG MNISGFTASL -DATA SEQUENCE DF - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 A HA 4.380 - 1 A CA 50.760 - 2 P HA 4.510 - 2 P CA 62.860 - 2 P CB 31.760 - 2 P CG 27.560 - 3 R HN 8.540 - 3 R HA 4.470 - 3 R CA 55.960 - 3 R CB 30.960 - 3 R CG 26.560 - 3 R N 123.516 - 4 R HN 8.440 - 4 R HA 4.350 - 4 R CA 56.360 - 4 R CB 30.960 - 4 R CG 26.560 - 4 R N 122.116 - 5 T HN 8.320 - 5 T HA 4.460 - 5 T CA 61.560 - 5 T CB 69.760 - 5 T N 115.916 - 6 T HN 8.120 - 6 T HA 4.370 - 6 T CA 61.660 - 6 T CB 69.760 - 6 T N 115.316 - 7 N HN 8.050 - 7 N HA 4.740 - 7 N CA 52.560 - 7 N CB 38.760 - 7 N N 116.216 - 8 D HN 8.200 - 8 D HA 4.520 - 8 D CA 54.360 - 8 D CB 41.260 - 8 D N 120.916 - 9 G HN 8.200 - 9 G HA2 3.780 - 9 G HA3 3.840 - 9 G CA 45.260 - 9 G N 108.416 - 10 F HN 7.980 - 10 F HA 4.460 - 10 F CA 58.060 - 10 F CB 38.960 - 10 F N 119.416 - 11 H HN 7.820 - 11 H HA 4.530 - 11 H CA 54.460 - 11 H CB 30.060 - 11 H N 121.516 - 12 L HN 8.430 - 12 L HA 3.950 - 12 L CA 57.460 - 12 L CB 41.660 - 12 L N 123.216 - 13 L HN 7.360 - 13 L HA 4.380 - 13 L CA 53.560 - 13 L CB 42.560 - 13 L CG 26.760 - 13 L N 115.616 - 14 K HN 8.060 - 14 K HA 4.330 - 14 K CA 56.060 - 14 K CB 34.160 - 14 K CG 23.960 - 14 K N 120.516 - 15 A HN 8.310 - 15 A HA 4.310 - 15 A CA 52.560 - 15 A CB 19.460 - 15 A N 122.116 - 16 G HN 8.410 - 16 G HA2 4.010 - 16 G HA3 4.070 - 16 G CA 45.260 - 16 G N 107.516 - 17 G HN 8.480 - 17 G HA2 4.070 - 17 G HA3 4.370 - 17 G CA 45.160 - 17 G N 111.516 - 18 S HN 8.380 - 18 S HA 4.900 - 18 S CA 58.460 - 18 S CB 65.660 - 18 S N 117.516 - 19 C HN 9.120 - 19 C HA 5.300 - 19 C CA 57.860 - 19 C CB 28.760 - 19 C N 124.416 - 20 F HN 9.170 - 20 F HA 6.030 - 20 F CA 56.260 - 20 F CB 41.960 - 20 F N 119.516 - 21 A HN 10.130 - 21 A HA 5.550 - 21 A CA 50.960 - 21 A CB 22.260 - 21 A N 123.316 - 22 L HN 9.140 - 22 L HA 5.310 - 22 L CA 53.860 - 22 L CB 45.460 - 22 L CG 28.060 - 22 L N 122.616 - 23 I HN 8.470 - 23 I HA 5.050 - 23 I CA 59.760 - 23 I CB 39.960 - 23 I N 128.816 - 24 S HN 8.700 - 24 S HA 5.600 - 24 S CA 55.260 - 24 S CB 67.260 - 24 S N 116.716 - 25 G HN 8.180 - 25 G HA2 3.910 - 25 G HA3 4.190 - 25 G CA 45.660 - 25 G N 106.816 - 26 T HN 8.750 - 26 T HA 4.760 - 26 T CA 61.660 - 26 T CB 70.360 - 26 T N 111.516 - 27 A HN 9.200 - 27 A HA 3.750 - 27 A CA 56.260 - 27 A CB 17.660 - 27 A N 123.616 - 28 N HN 8.800 - 28 N HA 4.540 - 28 N CA 56.260 - 28 N CB 38.560 - 28 N N 115.216 - 29 Q HN 7.850 - 29 Q HA 4.000 - 29 Q CA 59.260 - 29 Q CB 28.160 - 29 Q CG 34.660 - 29 Q N 120.016 - 30 V HN 8.500 - 30 V HA 3.380 - 30 V CA 66.860 - 30 V CB 30.860 - 30 V N 118.116 - 31 K HN 7.880 - 31 K HA 3.930 - 31 K CA 59.960 - 31 K CB 32.260 - 31 K CG 24.760 - 31 K N 121.116 - 32 C HN 7.900 - 32 C HA 4.230 - 32 C CA 63.160 - 32 C CB 26.660 - 32 C N 117.416 - 33 Y HN 8.370 - 33 Y HA 4.080 - 33 Y CA 61.660 - 33 Y CB 39.560 - 33 Y N 122.316 - 34 R HN 8.680 - 34 R HA 3.810 - 34 R CA 59.560 - 34 R N 116.716 - 35 F HN 8.050 - 35 F HA 4.200 - 35 F CA 61.260 - 35 F CB 38.760 - 35 F N 117.416 - 36 R HN 7.950 - 36 R HA 3.950 - 36 R CA 55.660 - 36 R CB 29.260 - 36 R CG 26.960 - 36 R N 118.216 - 37 V HN 8.290 - 37 V HA 3.880 - 37 V CA 66.060 - 37 V CB 30.860 - 37 V N 117.916 - 38 K HN 8.150 - 38 K HA 4.460 - 38 K CA 58.760 - 38 K N 121.416 - 39 K HN 7.650 - 39 K HA 4.080 - 39 K CA 58.060 - 39 K CB 32.960 - 39 K CG 24.460 - 39 K N 115.816 - 40 N HN 7.960 - 40 N HA 4.860 - 40 N CA 54.060 - 40 N CB 41.260 - 40 N N 112.416 - 41 H HN 8.030 - 41 H HA 4.950 - 41 H CA 54.860 - 41 H CB 32.560 - 41 H N 117.416 - 42 R HN 8.160 - 42 R HA 4.220 - 42 R CA 57.360 - 42 R N 121.416 - 43 H HN 8.650 - 43 H HA 4.630 - 43 H CA 55.760 - 43 H CB 28.760 - 43 H N 110.716 - 44 R HN 8.170 - 44 R HA 4.620 - 44 R CA 61.560 - 44 R N 118.916 - 45 Y HN 7.280 - 45 Y HA 4.830 - 45 Y CA 55.760 - 45 Y CB 40.460 - 45 Y N 112.116 - 46 E HN 8.860 - 46 E HA 4.450 - 46 E CA 58.760 - 46 E CB 29.760 - 46 E CG 37.360 - 46 E N 120.516 - 47 N HN 7.960 - 47 N HA 5.320 - 47 N CA 52.560 - 47 N CB 44.360 - 47 N N 116.816 - 48 C HN 9.220 - 48 C HA 5.650 - 48 C CA 56.360 - 48 C CB 30.860 - 48 C N 115.416 - 49 T HN 7.880 - 49 T HA 5.710 - 49 T CA 61.360 - 49 T CB 74.060 - 49 T N 111.316 - 50 T HN 8.870 - 50 T HA 4.260 - 50 T CA 63.160 - 50 T CB 69.560 - 50 T N 108.716 - 51 T HN 8.750 - 51 T HA 4.190 - 51 T CA 63.760 - 51 T CB 69.860 - 51 T N 118.416 - 52 W HN 9.000 - 52 W HA 4.880 - 52 W CA 54.460 - 52 W CB 33.160 - 53 F HN 8.780 - 53 F HA 4.950 - 53 F CA 56.060 - 53 F CB 43.360 - 53 F N 114.816 - 54 T HN 9.370 - 54 T HA 4.570 - 54 T CA 63.760 - 54 T CB 68.360 - 54 T N 120.416 - 55 V HN 8.830 - 55 V HA 3.940 - 55 V CA 62.660 - 55 V CB 30.860 - 55 V N 128.116 - 56 A HN 8.350 - 56 A HA 4.570 - 56 A CA 51.160 - 56 A CB 19.260 - 56 A N 130.716 - 57 D HN 8.620 - 57 D HA 4.570 - 57 D CA 55.960 - 57 D CB 41.360 - 57 D N 121.416 - 58 N HN 8.440 - 58 N HA 4.760 - 58 N CA 53.160 - 58 N CB 38.760 - 58 N N 120.816 - 59 G HN 8.260 - 59 G HA2 3.730 - 59 G HA3 4.130 - 59 G CA 45.260 - 59 G N 108.516 - 60 A HN 7.930 - 60 A HA 4.330 - 60 A CA 52.360 - 60 A CB 19.260 - 60 A N 123.716 - 61 E HN 8.350 - 61 E HA 4.200 - 61 E CA 57.860 - 61 E CB 30.260 - 61 E CG 36.760 - 61 E N 119.116 - 62 R HN 7.950 - 62 R HA 3.930 - 62 R CA 59.460 - 62 R CB 30.560 - 62 R CG 27.460 - 62 R N 118.016 - 63 Q HN 8.290 - 63 Q HA 4.460 - 63 Q CA 55.260 - 63 Q CB 31.060 - 63 Q CG 33.760 - 63 Q N 120.716 - 64 G HN 8.450 - 64 G HA2 4.030 - 64 G HA3 4.060 - 64 G CA 45.260 - 64 G N 109.016 - 65 Q HN 8.240 - 65 Q HA 4.320 - 65 Q CA 56.060 - 65 Q CB 30.160 - 65 Q CG 34.260 - 65 Q N 118.816 - 66 A HN 8.190 - 66 A HA 3.440 - 66 A CA 50.860 - 66 A CB 19.360 - 66 A N 126.816 - 67 Q HN 7.960 - 67 Q HA 4.970 - 67 Q CA 53.860 - 67 Q CB 31.360 - 67 Q CG 34.960 - 67 Q N 118.016 - 68 I HN 7.670 - 68 I HA 3.950 - 68 I CA 64.160 - 68 I N 108.516 - 69 L HN 7.630 - 69 L HA 5.400 - 69 L CA 53.760 - 69 L CB 45.360 - 69 L CG 27.960 - 69 L N 120.716 - 70 I HN 8.680 - 70 I HA 4.820 - 70 I CA 59.860 - 70 I CB 41.560 - 70 I N 122.116 - 71 T HN 9.070 - 71 T HA 4.810 - 71 T CA 59.560 - 71 T CB 70.860 - 71 T N 116.216 - 72 F HN 8.270 - 72 F HA 4.970 - 72 F CA 56.760 - 72 F CB 43.760 - 72 F N 114.916 - 73 G HN 9.820 - 73 G HA2 3.950 - 73 G HA3 4.160 - 73 G CA 46.060 - 73 G N 110.016 - 75 P HA 4.440 - 75 P CA 65.060 - 75 P CG 28.160 - 76 S HN 7.850 - 76 S HA 4.280 - 76 S CA 61.460 - 76 S CB 61.860 - 76 S N 120.016 - 77 Q HN 8.020 - 77 Q HA 4.270 - 77 Q CA 59.060 - 77 Q CB 29.560 - 77 Q CG 34.560 - 77 Q N 126.216 - 78 R HN 7.420 - 78 R HA 2.980 - 78 R CA 59.560 - 78 R N 118.516 - 79 Q HN 7.940 - 79 Q HA 3.870 - 79 Q CA 58.860 - 79 Q CB 28.360 - 79 Q CG 33.860 - 79 Q N 118.216 - 80 D HN 7.850 - 80 D HA 4.500 - 80 D CA 58.060 - 80 D CB 41.960 - 80 D N 120.516 - 81 F HN 8.630 - 81 F HA 3.930 - 81 F CA 62.160 - 81 F CB 38.560 - 81 F N 122.616 - 82 L HN 8.260 - 82 L HA 3.950 - 82 L CA 56.960 - 82 L CB 41.560 - 82 L CG 27.160 - 82 L N 117.016 - 83 K HN 7.730 - 83 K HA 3.930 - 83 K CA 57.560 - 83 K CB 32.860 - 83 K CG 24.960 - 83 K N 115.916 - 84 H HN 7.420 - 84 H HA 4.450 - 84 H CA 57.760 - 84 H CB 30.460 - 84 H N 113.216 - 85 V HN 7.690 - 85 V HA 3.840 - 85 V CA 59.560 - 85 V CB 30.760 - 85 V N 121.516 - 86 P HA 4.280 - 86 P CA 62.860 - 86 P CB 32.060 - 86 P CG 27.260 - 87 L HN 8.440 - 87 L HA 4.780 - 87 L CA 52.060 - 87 L CB 43.060 - 87 L CG 26.560 - 87 L N 125.916 - 88 P HA 4.360 - 88 P CA 63.560 - 88 P CB 32.060 - 90 G HN 8.630 - 90 G HA2 3.650 - 90 G HA3 4.400 - 90 G CA 45.060 - 90 G N 111.316 - 91 M HN 7.550 - 91 M HA 4.870 - 91 M CA 55.760 - 91 M CB 34.460 - 91 M CG 32.960 - 91 M N 119.116 - 92 N HN 8.400 - 92 N HA 5.150 - 92 N CA 52.460 - 92 N CB 43.160 - 92 N N 117.116 - 93 I HN 8.620 - 93 I HA 5.420 - 93 I CA 59.460 - 93 I CB 41.760 - 93 I N 119.216 - 94 S HN 8.380 - 94 S HA 4.700 - 94 S CA 57.260 - 94 S CB 66.860 - 94 S N 121.616 - 95 G HN 8.170 - 95 G HA2 3.900 - 95 G HA3 4.400 - 95 G N 112.616 - 96 F HN 7.870 - 96 F HA 5.120 - 96 F CA 56.660 - 96 F CB 45.160 - 96 F N 119.916 - 97 T HN 8.370 - 97 T HA 5.000 - 97 T CA 63.160 - 97 T CB 70.660 - 97 T N 116.916 - 98 A HN 9.420 - 98 A HA 5.710 - 98 A CA 50.360 - 98 A CB 22.660 - 98 A N 128.416 - 99 S HN 8.970 - 99 S HA 4.830 - 99 S CA 56.860 - 99 S CB 64.860 - 99 S N 117.316 - 100 L HN 8.470 - 100 L HA 3.950 - 100 L CA 55.360 - 100 L CB 40.860 - 100 L CG 26.960 - 100 L N 126.516 - 101 D HN 8.930 - 101 D HA 4.680 - 101 D CA 55.860 - 101 D CB 42.560 - 101 D N 129.616 - 102 F HN 7.130 - 102 F HA 4.230 - 102 F CA 58.760 - 102 F CB 39.360 - 102 F N 119.516 - -S2 -1 0.0859762788854 A -2 0.0903618127636 P -3 0.115229848292 R -4 0.164356881219 R -5 0.279766084152 T -6 0.426316881443 T -7 0.596751804236 N -8 0.612149334292 D -9 0.541286661932 G -10 0.547085473963 F -11 0.613952714059 H -12 0.743090578026 L -13 0.742182535716 L -14 0.587496666544 K -15 0.50782098641 A -16 0.482578399385 G -17 0.588197087059 G -18 0.716352285254 S -19 0.850971336932 C -20 0.919492867507 F -21 0.934017236192 A -22 0.934683681734 L -23 0.916969930571 I -24 0.882522999044 S -25 0.83858290284 G -26 0.829135454967 T -27 0.846858564227 A -28 0.880856073808 N -29 0.898515235874 Q -30 0.908009639967 V -31 0.909705318048 K -32 0.907911451556 C -33 0.900653635301 Y -34 0.89303966804 R -35 0.880303203435 F -36 0.861414413442 R -37 0.850414719361 V -38 0.835479893973 K -39 0.822310050077 K -40 0.788035584704 N -41 0.747923779752 H -42 0.756598154882 R -43 0.799284208938 H -44 0.870671549871 R -45 0.885090599664 Y -46 0.886984370949 E -47 0.893226086614 N -48 0.904863021152 C -49 0.893630002803 T -50 0.869732775506 T -51 0.862422401329 T -52 0.877048049794 W -53 0.886184860125 F -54 0.865522899292 T -55 0.832637145365 V -56 0.795005613687 A -57 0.751983654491 D -58 0.569354180471 N -59 0.5183173897 G -60 0.531728079275 A -61 0.692502974756 E -62 0.765714208505 R -63 0.597755923198 Q -64 0.560071635883 G -65 0.580195840332 Q -66 0.77663720658 A -67 0.88455522856 Q -68 0.912051817609 I -69 0.912792914967 L -70 0.899084306765 I -71 0.87354972308 T -72 0.843535139489 F -73 0.802874541761 G -75 0.795303707837 P -76 0.842579386223 S -77 0.877158522019 Q -78 0.912914525132 R -79 0.915646894258 Q -80 0.9142473253 D -81 0.895143034647 F -82 0.875626975315 L -83 0.854295521673 K -84 0.833776709176 H -85 0.795467293394 V -86 0.762432155832 P -87 0.755946291953 L -88 0.768099168544 P -90 0.770253594757 G -91 0.798073018996 M -92 0.841812209772 N -93 0.875744877186 I -94 0.860615396365 S -95 0.847261068462 G -96 0.858492897685 F -97 0.88415332941 T -98 0.900823203862 A -99 0.879692369609 S -100 0.852360159578 L -101 0.821069023505 D -102 0.808945873002 F - -pH -5.75 diff --git a/train_model/shifts/4091.tab b/train_model/shifts/4091.tab deleted file mode 100644 index b9f6713..0000000 --- a/train_model/shifts/4091.tab +++ /dev/null @@ -1,1098 +0,0 @@ -REMARK 27 D N 119.647 48.150 13.608 -REMARK 27 D HN 7.940 48.150 13.608 -REMARK 27 D C 174.061 48.150 13.608 -REMARK 27 D CA 52.310 48.150 13.608 -REMARK 27 D HA 5.010 48.150 13.608 -REMARK 27 D CB 40.710 48.150 13.608 -REMARK 28 P C 175.561 39.367 13.608 -REMARK 28 P CA 62.710 39.367 13.608 -REMARK 28 P HA 4.780 39.367 13.608 -REMARK 28 P CB 32.310 39.367 13.608 -REMARK 28 P CG 26.800 39.367 13.608 -REMARK 29 K N 119.447 26.587 13.608 -REMARK 29 K HN 9.320 26.587 13.608 -REMARK 29 K C 175.561 26.587 13.608 -REMARK 29 K CA 53.510 26.587 13.608 -REMARK 29 K HA 5.190 26.587 13.608 -REMARK 29 K CB 37.610 26.587 13.608 -REMARK 29 K CG 24.400 26.587 13.608 -REMARK 53 E N 119.547 22.703 13.608 -REMARK 53 E HN 7.050 22.703 13.608 -REMARK 53 E C 175.461 22.703 13.608 -REMARK 53 E CA 56.510 22.703 13.608 -REMARK 53 E HA 4.370 22.703 13.608 -REMARK 53 E CB 29.810 22.703 13.608 -REMARK 53 E CG 36.100 22.703 13.608 -REMARK 65 A N 128.647 22.493 13.608 -REMARK 65 A HN 8.450 22.493 13.608 -REMARK 65 A C 177.661 22.493 13.608 -REMARK 65 A CA 52.010 22.493 13.608 -REMARK 65 A HA 4.760 22.493 13.608 -REMARK 65 A CB 18.810 22.493 13.608 -REMARK 66 E N 126.947 30.660 13.608 -REMARK 66 E HN 8.400 30.660 13.608 -REMARK 66 E C 176.261 30.660 13.608 -REMARK 66 E CA 56.210 30.660 13.608 -REMARK 66 E HA 4.480 30.660 13.608 -REMARK 66 E CB 29.610 30.660 13.608 -REMARK 66 E CG 34.000 30.660 13.608 -REMARK 67 E N 119.747 35.783 13.608 -REMARK 67 E HN 8.530 35.783 13.608 -REMARK 67 E C 175.161 35.783 13.608 -REMARK 67 E CA 55.210 35.783 13.608 -REMARK 67 E HA 4.310 35.783 13.608 -REMARK 67 E CB 31.110 35.783 13.608 -REMARK 67 E CG 36.000 35.783 13.608 -REMARK 68 R N 120.547 33.210 13.608 -REMARK 68 R HN 8.590 33.210 13.608 -REMARK 68 R C 178.161 33.210 13.608 -REMARK 68 R CA 58.510 33.210 13.608 -REMARK 68 R HA 4.140 33.210 13.608 -REMARK 68 R CB 29.110 33.210 13.608 -REMARK 68 R CG 26.500 33.210 13.608 -REMARK 94 K N 126.447 21.917 13.608 -REMARK 94 K HN 9.370 21.917 13.608 -REMARK 94 K C 176.261 21.917 13.608 -REMARK 94 K CA 59.610 21.917 13.608 -REMARK 94 K HA 4.300 21.917 13.608 -REMARK 94 K CB 32.810 21.917 13.608 -REMARK 94 K CG 25.200 21.917 13.608 -REMARK 96 V N 123.247 21.963 13.608 -REMARK 96 V HN 8.350 21.963 13.608 -REMARK 96 V C 175.861 21.963 13.608 -REMARK 96 V CA 63.010 21.963 13.608 -REMARK 96 V HA 3.660 21.963 13.608 -REMARK 96 V CB 30.810 21.963 13.608 -REMARK 151 S N 115.947 26.797 13.608 -REMARK 151 S HN 8.730 26.797 13.608 -REMARK 151 S C 175.261 26.797 13.608 -REMARK 151 S CA 59.110 26.797 13.608 -REMARK 151 S HA 4.390 26.797 13.608 -REMARK 151 S CB 63.410 26.797 13.608 -REMARK 152 A N 127.447 35.913 13.608 -REMARK 152 A HN 8.460 35.913 13.608 -REMARK 152 A C 176.161 35.913 13.608 -REMARK 152 A CA 51.210 35.913 13.608 -REMARK 152 A HA 4.420 35.913 13.608 -REMARK 152 A CB 18.910 35.913 13.608 -REMARK 153 K N 120.047 42.720 13.608 -REMARK 153 K HN 8.010 42.720 13.608 -REMARK 153 K C 175.961 42.720 13.608 -REMARK 153 K CA 56.610 42.720 13.608 -REMARK 153 K HA 4.230 42.720 13.608 -REMARK 153 K CB 33.010 42.720 13.608 -REMARK 153 K CG 24.400 42.720 13.608 - -DATA SEQUENCE AEGEITTLPA LPEDGGSGAF PPGHFKDPKR LYCKNGGFFL RIHPDGRVDG -DATA SEQUENCE VREKSDPHIK LQLQAEERGV VSIKGVSANR YLAMKEDGRL LASKSVTDEC -DATA SEQUENCE FFFERLESNN YNTYRSRKYT SWYVALKRTG QYKLGSKTGP GQKAILFLPM -DATA SEQUENCE SAKS - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 A C 173.961 - 1 A CA 51.510 - 1 A HA 4.110 - 1 A CB 19.110 - 2 E N 120.847 - 2 E HN 8.730 - 2 E C 176.961 - 2 E CA 56.710 - 2 E HA 4.300 - 2 E CB 29.910 - 2 E CG 35.910 - 3 G N 110.947 - 3 G HN 8.570 - 3 G C 174.061 - 3 G CA 45.010 - 3 G HA2 3.870 - 3 G HA3 3.870 - 4 E N 120.447 - 4 E HN 8.070 - 4 E C 176.561 - 4 E CA 56.010 - 4 E HA 4.320 - 4 E CB 30.310 - 4 E CG 35.910 - 5 I N 122.847 - 5 I HN 8.340 - 5 I CA 60.910 - 5 I HA 4.250 - 5 I CB 38.510 - 6 T N 119.247 - 6 T HN 8.300 - 6 T C 174.561 - 6 T CA 61.510 - 6 T HA 4.420 - 6 T CB 69.610 - 7 T N 117.547 - 7 T HN 8.110 - 7 T C 174.161 - 7 T CA 61.510 - 7 T HA 4.330 - 7 T CB 69.610 - 8 L N 126.647 - 8 L HN 8.260 - 8 L C 175.161 - 8 L CA 52.810 - 8 L HA 4.610 - 8 L CB 41.550 - 8 L CG 26.810 - 9 P C 176.261 - 9 P CA 62.610 - 9 P HA 4.380 - 9 P CB 31.910 - 9 P CG 27.110 - 10 A N 124.447 - 10 A HN 8.250 - 10 A C 177.461 - 10 A CA 51.810 - 10 A HA 4.300 - 10 A CB 19.110 - 11 L N 123.147 - 11 L HN 8.250 - 11 L C 175.561 - 11 L CA 52.610 - 11 L HA 4.610 - 11 L CB 41.510 - 11 L CG 26.810 - 12 P C 177.761 - 12 P CA 62.910 - 12 P HA 4.380 - 12 P CB 31.810 - 12 P CG 27.210 - 13 E N 121.147 - 13 E HN 8.600 - 13 E C 176.561 - 13 E CA 56.610 - 13 E HA 4.230 - 13 E CB 29.810 - 13 E CG 36.010 - 14 D N 121.147 - 14 D HN 8.250 - 14 D C 177.061 - 14 D CA 54.010 - 14 D HA 4.600 - 14 D CB 41.110 - 15 G N 109.647 - 15 G HN 8.340 - 15 G C 175.161 - 15 G CA 45.510 - 15 G HA2 4.550 - 15 G HA3 3.880 - 16 G N 108.947 - 16 G HN 8.350 - 16 G C 174.661 - 16 G CA 45.210 - 16 G HA2 3.950 - 16 G HA3 3.650 - 17 S N 115.647 - 17 S HN 8.270 - 17 S C 175.261 - 17 S CA 58.610 - 17 S HA 4.440 - 17 S CB 63.610 - 18 G N 110.947 - 18 G HN 8.420 - 18 G C 173.661 - 18 G CA 45.110 - 18 G HA2 3.850 - 18 G HA3 3.850 - 19 A N 123.247 - 19 A HN 7.890 - 19 A C 177.061 - 19 A CA 52.010 - 19 A HA 4.250 - 19 A CB 19.110 - 20 F N 119.447 - 20 F HN 8.090 - 20 F C 173.461 - 20 F CA 55.310 - 20 F HA 4.770 - 20 F CB 39.210 - 21 P C 174.861 - 21 P CA 61.410 - 21 P HA 4.800 - 21 P CB 30.610 - 21 P CG 27.210 - 22 P C 178.461 - 22 P CA 63.810 - 22 P HA 4.500 - 22 P CB 31.810 - 22 P CG 27.510 - 23 G N 108.847 - 23 G HN 8.700 - 23 G C 174.961 - 23 G CA 45.510 - 23 G HA2 3.950 - 23 G HA3 3.810 - 24 H N 119.647 - 24 H HN 8.090 - 24 H C 174.561 - 24 H CA 57.210 - 24 H HA 4.310 - 24 H CB 29.510 - 25 F N 117.147 - 25 F HN 8.070 - 25 F C 176.061 - 25 F CA 57.410 - 25 F HA 4.600 - 25 F CB 39.310 - 26 K N 120.547 - 26 K HN 7.960 - 26 K C 176.261 - 26 K CA 57.210 - 26 K HA 4.200 - 26 K CB 33.010 - 26 K CG 24.610 - 30 R N 117.447 - 30 R HN 8.800 - 30 R C 175.261 - 30 R CA 54.210 - 30 R HA 4.920 - 30 R CB 33.510 - 30 R CG 27.810 - 31 L N 125.347 - 31 L HN 10.350 - 31 L C 174.461 - 31 L CA 54.010 - 31 L HA 4.950 - 31 L CB 43.210 - 32 Y N 127.047 - 32 Y HN 8.600 - 32 Y C 173.761 - 32 Y CA 56.810 - 32 Y HA 4.340 - 32 Y CB 40.110 - 33 C N 130.447 - 33 C HN 9.320 - 33 C C 174.761 - 33 C CA 57.610 - 33 C HA 4.410 - 33 C CB 29.410 - 34 K N 128.847 - 34 K HN 8.350 - 34 K C 176.761 - 34 K CA 57.710 - 34 K HA 3.760 - 34 K CB 33.910 - 34 K CG 25.510 - 35 N N 118.547 - 35 N HN 7.690 - 35 N C 172.661 - 35 N CA 51.010 - 35 N HA 4.550 - 35 N CB 37.110 - 36 G N 108.547 - 36 G HN 7.650 - 36 G C 174.861 - 36 G CA 44.610 - 36 G HA2 4.210 - 36 G HA3 3.450 - 37 G N 108.447 - 37 G HN 7.020 - 37 G C 172.961 - 37 G CA 46.410 - 37 G HA2 3.310 - 37 G HA3 2.780 - 38 F N 113.147 - 38 F HN 5.820 - 38 F C 174.761 - 38 F CA 56.810 - 38 F HA 3.950 - 38 F CB 42.310 - 39 F N 120.747 - 39 F HN 9.330 - 39 F C 176.761 - 39 F CA 56.810 - 39 F HA 5.580 - 39 F CB 40.210 - 40 L N 123.647 - 40 L HN 8.340 - 40 L C 174.161 - 40 L CA 56.510 - 40 L HA 4.380 - 40 L CB 43.310 - 40 L CG 27.110 - 41 R N 128.847 - 41 R HN 9.600 - 41 R C 173.561 - 41 R CA 55.510 - 41 R HA 4.550 - 41 R CB 33.310 - 41 R CG 25.710 - 42 I N 123.347 - 42 I HN 7.430 - 42 I C 174.661 - 42 I CA 60.010 - 42 I HA 4.370 - 42 I CB 39.610 - 43 H N 125.147 - 43 H HN 8.750 - 43 H C 176.061 - 43 H CA 55.010 - 43 H HA 4.190 - 43 H CB 31.710 - 44 P C 175.961 - 44 P CA 64.710 - 44 P HA 4.180 - 44 P CB 31.710 - 44 P CG 27.810 - 45 D N 114.547 - 45 D HN 7.890 - 45 D C 177.661 - 45 D CA 53.010 - 45 D HA 4.540 - 45 D CB 40.110 - 46 G N 107.647 - 46 G HN 7.930 - 46 G C 173.761 - 46 G CA 45.310 - 46 G HA2 4.550 - 46 G HA3 3.610 - 47 R N 119.947 - 47 R HN 7.700 - 47 R C 175.261 - 47 R CA 57.210 - 47 R HA 4.430 - 47 R CB 31.310 - 47 R CG 28.210 - 48 V N 121.347 - 48 V HN 8.240 - 48 V C 174.761 - 48 V CA 60.710 - 48 V HA 5.050 - 48 V CB 34.710 - 49 D N 128.947 - 49 D HN 9.060 - 49 D C 172.361 - 49 D CA 53.310 - 49 D HA 4.350 - 49 D CB 40.510 - 50 G N 103.947 - 50 G HN 8.090 - 50 G C 172.261 - 50 G CA 44.310 - 50 G HA2 5.570 - 50 G HA3 3.010 - 51 V N 115.947 - 51 V HN 8.850 - 51 V C 174.861 - 51 V CA 60.010 - 51 V HA 5.020 - 51 V CB 36.210 - 52 R N 125.347 - 52 R HN 9.280 - 52 R C 176.361 - 52 R CA 57.810 - 52 R HA 4.540 - 52 R CB 30.110 - 52 R CG 28.510 - 54 K N 125.047 - 54 K HN 8.430 - 54 K C 176.161 - 54 K CA 57.810 - 54 K HA 3.550 - 54 K CB 32.310 - 54 K CG 24.510 - 55 S N 112.347 - 55 S HN 8.110 - 55 S C 174.261 - 55 S CA 57.710 - 55 S HA 4.290 - 55 S CB 63.310 - 56 D N 125.847 - 56 D HN 7.010 - 56 D C 177.661 - 56 D CA 52.810 - 56 D HA 4.550 - 56 D CB 43.110 - 57 P C 179.261 - 57 P CA 64.210 - 57 P HA 4.250 - 57 P CB 31.910 - 57 P CG 26.410 - 58 H N 118.447 - 58 H HN 9.450 - 58 H C 173.861 - 58 H CA 58.610 - 58 H HA 4.710 - 58 H CB 28.310 - 59 I N 107.847 - 59 I HN 6.750 - 59 I C 175.261 - 59 I CA 59.910 - 59 I HA 5.150 - 59 I CB 37.410 - 60 K N 120.347 - 60 K HN 6.550 - 60 K C 175.261 - 60 K CA 57.010 - 60 K HA 4.240 - 60 K CB 32.210 - 60 K CG 25.810 - 61 L N 129.947 - 61 L HN 9.680 - 61 L C 175.461 - 61 L CA 53.210 - 61 L HA 5.440 - 61 L CB 44.310 - 61 L CG 26.010 - 62 Q N 120.347 - 62 Q HN 9.370 - 62 Q C 175.061 - 62 Q CA 54.010 - 62 Q HA 4.630 - 62 Q CB 31.410 - 62 Q CG 33.610 - 63 L N 132.147 - 63 L HN 9.120 - 63 L C 176.261 - 63 L CA 54.710 - 63 L HA 5.290 - 63 L CB 42.110 - 63 L CG 29.810 - 64 Q N 121.647 - 64 Q HN 8.310 - 64 Q C 174.661 - 64 Q CA 54.510 - 64 Q HA 4.590 - 64 Q CB 31.510 - 64 Q CG 34.110 - 69 G N 114.547 - 69 G HN 8.740 - 69 G C 173.661 - 69 G CA 46.010 - 69 G HA2 4.360 - 69 G HA3 4.100 - 70 V N 122.047 - 70 V HN 8.320 - 70 V C 176.061 - 70 V CA 60.810 - 70 V HA 5.150 - 70 V CB 33.810 - 71 V N 119.947 - 71 V HN 9.710 - 71 V C 175.861 - 71 V CA 58.410 - 71 V HA 5.890 - 71 V CB 35.810 - 72 S N 114.747 - 72 S HN 8.730 - 72 S C 173.861 - 72 S CA 56.810 - 72 S HA 5.200 - 72 S CB 66.310 - 73 I N 122.847 - 73 I HN 10.470 - 73 I C 172.761 - 73 I CA 61.610 - 73 I HA 4.360 - 73 I CB 40.410 - 74 K N 127.647 - 74 K HN 8.760 - 74 K C 177.561 - 74 K CA 53.610 - 74 K HA 4.640 - 74 K CB 36.010 - 74 K CG 24.810 - 75 G N 114.147 - 75 G HN 9.170 - 75 G C 174.461 - 75 G CA 46.710 - 75 G HA2 4.200 - 75 G HA3 3.340 - 76 V N 128.247 - 76 V HN 7.890 - 76 V C 178.261 - 76 V CA 67.010 - 76 V HA 3.350 - 76 V CB 31.610 - 78 A N 120.047 - 78 A HN 8.590 - 78 A C 176.861 - 78 A CA 53.010 - 78 A HA 3.910 - 78 A CB 19.210 - 79 N N 115.547 - 79 N HN 8.110 - 79 N C 174.361 - 79 N CA 53.110 - 79 N HA 4.040 - 79 N CB 37.110 - 80 R N 112.347 - 80 R HN 6.630 - 80 R C 173.461 - 80 R CA 53.510 - 80 R HA 4.720 - 80 R CB 37.810 - 80 R CG 28.510 - 81 Y N 120.647 - 81 Y HN 9.490 - 81 Y C 175.861 - 81 Y CA 57.110 - 81 Y HA 4.930 - 81 Y CB 40.410 - 82 L N 124.447 - 82 L HN 9.080 - 82 L C 174.361 - 82 L CA 56.110 - 82 L HA 4.100 - 82 L CB 43.010 - 83 A N 127.547 - 83 A HN 9.010 - 83 A C 175.261 - 83 A CA 50.310 - 83 A HA 5.170 - 83 A CB 22.510 - 84 M N 119.347 - 84 M HN 7.630 - 84 M C 175.161 - 84 M CA 53.510 - 84 M HA 5.420 - 84 M CB 35.610 - 84 M CG 30.710 - 85 K N 122.047 - 85 K HN 8.400 - 85 K C 176.361 - 85 K CA 53.010 - 85 K HA 4.850 - 85 K CB 31.710 - 85 K CG 23.510 - 86 E N 118.147 - 86 E HN 8.660 - 86 E C 175.561 - 86 E CA 58.310 - 86 E CB 28.810 - 86 E CG 35.110 - 87 D N 116.547 - 87 D HN 7.810 - 87 D C 177.161 - 87 D CA 52.110 - 87 D HA 4.630 - 87 D CB 40.110 - 88 G N 109.347 - 88 G HN 8.530 - 88 G C 174.161 - 88 G CA 44.410 - 88 G HA2 3.620 - 88 G HA3 3.390 - 89 R N 118.847 - 89 R HN 7.410 - 89 R C 174.261 - 89 R CA 56.810 - 89 R HA 4.040 - 89 R CB 30.710 - 89 R CG 27.310 - 90 L C 175.461 - 90 L CA 52.510 - 90 L HA 5.290 - 90 L CB 43.210 - 91 L N 121.147 - 91 L HN 8.640 - 91 L C 173.961 - 91 L CA 54.210 - 91 L HA 4.550 - 91 L CB 44.710 - 92 A N 123.047 - 92 A HN 8.760 - 92 A C 176.961 - 92 A CA 50.010 - 92 A HA 5.370 - 92 A CB 22.110 - 93 S N 121.747 - 93 S HN 9.740 - 93 S C 175.661 - 93 S CA 56.210 - 93 S HA 4.730 - 93 S CB 65.510 - 97 T N 119.847 - 97 T HN 7.240 - 97 T C 174.461 - 97 T CA 58.910 - 97 T HA 4.710 - 97 T CB 72.110 - 98 D N 117.847 - 98 D HN 8.770 - 98 D C 177.661 - 98 D CA 55.810 - 98 D HA 4.310 - 98 D CB 39.110 - 99 E N 119.547 - 99 E HN 7.690 - 99 E C 177.261 - 99 E CA 57.310 - 99 E HA 4.150 - 99 E CB 30.110 - 99 E CG 38.610 - 100 C N 115.847 - 100 C HN 7.660 - 100 C C 173.161 - 100 C CA 57.810 - 100 C HA 5.280 - 100 C CB 27.610 - 101 F N 115.547 - 101 F HN 6.390 - 101 F C 175.161 - 101 F CA 56.310 - 101 F HA 5.150 - 101 F CB 41.310 - 102 F N 121.447 - 102 F HN 9.380 - 102 F C 175.161 - 102 F CA 56.410 - 102 F HA 5.040 - 102 F CB 43.010 - 103 F N 122.447 - 103 F HN 10.230 - 103 F C 176.161 - 103 F CA 57.410 - 103 F HA 5.330 - 103 F CB 39.510 - 104 E N 129.347 - 104 E HN 8.650 - 104 E C 175.461 - 104 E CA 54.310 - 104 E HA 5.030 - 104 E CB 32.310 - 104 E CG 37.410 - 105 R N 129.947 - 105 R HN 8.500 - 105 R C 173.861 - 105 R CA 54.210 - 105 R HA 4.790 - 105 R CB 33.810 - 105 R CG 27.410 - 106 L N 127.347 - 106 L HN 8.320 - 106 L C 176.861 - 106 L CA 55.110 - 106 L HA 4.820 - 106 L CB 42.410 - 106 L CG 25.810 - 107 E N 128.647 - 107 E HN 9.360 - 107 E C 176.761 - 107 E CA 55.210 - 107 E HA 4.700 - 107 E CB 30.110 - 107 E CG 35.510 - 108 S N 113.747 - 108 S HN 8.310 - 108 S C 174.761 - 108 S CA 59.110 - 108 S HA 4.390 - 108 S CB 63.410 - 109 N N 119.047 - 109 N HN 8.690 - 109 N C 174.161 - 109 N CA 54.010 - 109 N HA 4.490 - 109 N CB 37.410 - 110 N N 108.747 - 110 N HN 8.380 - 110 N C 173.761 - 110 N CA 55.410 - 110 N HA 4.270 - 110 N CB 37.310 - 111 Y N 118.447 - 111 Y HN 7.770 - 111 Y C 174.261 - 111 Y CA 58.910 - 111 Y HA 4.560 - 111 Y CB 40.410 - 112 N N 119.347 - 112 N HN 9.720 - 112 N C 175.361 - 112 N CA 51.310 - 112 N HA 6.030 - 112 N CB 42.410 - 113 T N 107.347 - 113 T HN 8.690 - 113 T C 173.561 - 113 T CA 59.310 - 113 T HA 5.180 - 113 T CB 72.910 - 114 Y N 120.147 - 114 Y HN 10.620 - 114 Y C 173.561 - 114 Y CA 57.810 - 114 Y HA 5.250 - 114 Y CB 39.710 - 115 R N 126.747 - 115 R HN 8.720 - 115 R C 176.561 - 115 R CA 54.010 - 115 R HA 4.910 - 115 R CB 34.910 - 115 R CG 26.210 - 116 S N 121.047 - 116 S HN 8.790 - 116 S C 173.561 - 116 S CA 59.310 - 116 S HA 3.960 - 116 S CB 62.410 - 117 R N 123.947 - 117 R HN 7.430 - 117 R C 175.461 - 117 R CA 56.910 - 117 R HA 3.990 - 117 R CB 31.010 - 117 R CG 26.410 - 118 K N 118.947 - 118 K HN 7.500 - 118 K C 176.261 - 118 K CA 56.910 - 118 K HA 3.900 - 118 K CB 34.310 - 118 K CG 25.010 - 119 Y N 123.447 - 119 Y HN 7.970 - 119 Y C 176.661 - 119 Y CA 55.110 - 119 Y HA 4.460 - 119 Y CB 36.710 - 120 T N 104.647 - 120 T HN 6.690 - 120 T C 176.561 - 120 T CA 64.410 - 120 T HA 4.650 - 120 T CB 69.310 - 121 S N 116.747 - 121 S HN 8.100 - 121 S C 173.161 - 121 S CA 58.110 - 121 S HA 4.740 - 121 S CB 63.610 - 122 W N 122.347 - 122 W HN 8.270 - 122 W C 174.461 - 122 W CA 54.310 - 122 W HA 5.240 - 122 W CB 33.310 - 123 Y N 120.047 - 123 Y HN 8.290 - 123 Y C 176.861 - 123 Y CA 56.810 - 123 Y HA 5.420 - 123 Y CB 41.610 - 124 V N 122.447 - 124 V HN 8.660 - 124 V C 176.861 - 124 V CA 63.910 - 124 V HA 3.750 - 124 V CB 32.410 - 125 A N 129.447 - 125 A HN 8.770 - 125 A C 175.961 - 125 A CA 51.810 - 125 A HA 5.400 - 125 A CB 25.910 - 126 L N 117.147 - 126 L HN 7.810 - 126 L C 176.361 - 126 L CA 53.310 - 126 L HA 4.880 - 126 L CB 44.910 - 127 K N 117.547 - 127 K HN 8.520 - 127 K C 178.161 - 127 K CA 55.810 - 127 K HA 4.250 - 127 K CB 35.210 - 127 K CG 25.410 - 128 R N 119.447 - 128 R HN 9.150 - 128 R C 175.961 - 128 R CA 57.810 - 128 R HA 4.130 - 128 R CB 29.110 - 128 R CG 26.610 - 129 T N 104.747 - 129 T HN 6.710 - 129 T C 176.461 - 129 T CA 60.810 - 129 T HA 4.230 - 129 T CB 69.810 - 130 G N 113.147 - 130 G HN 7.700 - 130 G C 171.961 - 130 G CA 44.010 - 130 G HA2 3.090 - 130 G HA3 1.730 - 131 Q N 115.447 - 131 Q HN 6.490 - 131 Q C 176.061 - 131 Q CA 53.210 - 131 Q HA 4.660 - 131 Q CB 29.910 - 131 Q CG 33.410 - 132 Y N 118.047 - 132 Y HN 8.510 - 132 Y C 173.061 - 132 Y CA 58.110 - 132 Y HA 4.910 - 132 Y CB 38.310 - 133 K N 123.647 - 133 K HN 8.110 - 133 K C 174.461 - 133 K CA 53.810 - 133 K HA 4.250 - 133 K CB 35.210 - 133 K CG 25.410 - 134 L N 127.547 - 134 L HN 8.560 - 134 L C 180.361 - 134 L CA 55.510 - 134 L HA 4.040 - 134 L CB 42.810 - 134 L CG 27.510 - 135 G N 110.547 - 135 G HN 9.710 - 135 G C 175.261 - 135 G CA 46.710 - 135 G HA2 3.860 - 135 G HA3 3.600 - 136 S N 110.647 - 136 S HN 6.310 - 136 S C 175.161 - 136 S CA 58.210 - 136 S HA 3.240 - 136 S CB 62.010 - 137 K N 120.547 - 137 K HN 7.730 - 137 K C 177.061 - 137 K CA 54.510 - 137 K HA 4.630 - 137 K CB 32.110 - 137 K CG 24.810 - 138 T N 110.547 - 138 T HN 7.390 - 138 T C 174.061 - 138 T CA 61.010 - 138 T HA 4.940 - 138 T CB 72.910 - 139 G HN 6.570 - 139 G C 169.061 - 139 G CA 45.110 - 139 G HA2 4.340 - 139 G HA3 4.340 - 140 P C 177.961 - 140 P CA 62.910 - 140 P HA 4.080 - 140 P CB 32.010 - 140 P CG 27.210 - 141 G N 110.247 - 141 G HN 8.570 - 141 G C 174.361 - 141 G CA 45.210 - 141 G HA2 3.960 - 141 G HA3 3.590 - 142 Q N 117.947 - 142 Q HN 6.680 - 142 Q C 177.161 - 142 Q CA 55.010 - 142 Q HA 4.280 - 142 Q CB 28.910 - 142 Q CG 33.010 - 143 K N 124.547 - 143 K HN 8.880 - 143 K C 177.761 - 143 K CA 59.310 - 143 K HA 3.760 - 143 K CB 32.210 - 143 K CG 25.710 - 144 A N 114.647 - 144 A HN 7.740 - 144 A C 175.561 - 144 A CA 54.210 - 144 A HA 4.020 - 144 A CB 21.110 - 145 I N 101.447 - 145 I HN 6.120 - 145 I C 175.561 - 145 I CA 59.510 - 145 I HA 5.130 - 145 I CB 38.310 - 146 L N 122.147 - 146 L HN 6.970 - 146 L C 175.981 - 146 L CA 53.910 - 146 L HA 4.790 - 146 L CB 42.410 - 147 F N 121.147 - 147 F HN 9.770 - 147 F C 174.661 - 147 F CA 56.410 - 147 F HA 5.620 - 147 F CB 44.110 - 148 L N 128.847 - 148 L HN 10.240 - 148 L C 175.461 - 148 L CA 51.210 - 148 L HA 5.020 - 148 L CB 44.610 - 148 L CG 26.710 - 149 P C 176.561 - 149 P CA 61.510 - 149 P HA 5.250 - 149 P CB 30.610 - 149 P CG 27.910 - 150 M N 125.547 - 150 M HN 9.440 - 150 M C 175.461 - 150 M CA 54.410 - 150 M HA 4.730 - 150 M CB 36.410 - 150 M CG 31.910 - 154 S N 122.147 - 154 S HN 7.820 - 154 S C 178.761 - 154 S CA 59.910 - 154 S HA 4.170 - 154 S CB 64.510 - -S2 -1 0.173033324387 A -2 0.223238286174 E -3 0.288201434249 G -4 0.366949588769 E -5 0.393298350095 I -6 0.426291725495 T -7 0.458771584081 T -8 0.46909969928 L -9 0.485977412599 P -10 0.48712163614 A -11 0.514177347975 L -12 0.54347160443 P -13 0.595764271441 E -14 0.6381390888 D -15 0.602764078162 G -16 0.490754568845 G -17 0.322635615997 S -18 0.251233536781 G -19 0.262229354635 A -20 0.368808460473 F -21 0.47599568832 P -22 0.555733168182 P -23 0.610077259044 G -24 0.658447037123 H -25 0.632262922871 F -26 0.64054900657 K -30 0.880572446466 R -31 0.878082003477 L -32 0.849817070834 Y -33 0.834591939798 C -34 0.826805463573 K -35 0.844132449161 N -36 0.853222516878 G -37 0.872662323292 G -38 0.877274455161 F -39 0.881977255976 F -40 0.866566729697 L -41 0.868616396325 R -42 0.860508738898 I -43 0.86418504715 H -44 0.82670996678 P -45 0.792082240554 D -46 0.772735479993 G -47 0.794780068028 R -48 0.845794152253 V -49 0.888228097367 D -50 0.906417740252 G -51 0.883338825479 V -52 0.835971248258 R -54 0.80245709684 K -55 0.827023416073 S -56 0.859286210999 D -57 0.861567584534 P -58 0.868002020668 H -59 0.883579404562 I -60 0.889376234141 K -61 0.900746694763 L -62 0.880883469178 Q -63 0.865956681194 L -64 0.825057169394 Q -69 0.813463293004 G -70 0.868292021103 V -71 0.908478617188 V -72 0.899517582958 S -73 0.877154063551 I -74 0.86863172674 K -75 0.878960898884 G -76 0.892512677951 V -78 0.865234568153 A -79 0.860280933095 N -80 0.875238798014 R -81 0.872945299204 Y -82 0.879285239177 L -83 0.8886054685 A -84 0.889397977481 M -85 0.866359734827 K -86 0.8288686902 E -87 0.802130995182 D -88 0.806499787753 G -89 0.832577936304 R -90 0.872606560178 L -91 0.888682673804 L -92 0.896598156473 A -93 0.888778546283 S -97 0.868602122923 T -98 0.862930300873 D -99 0.853838771989 E -100 0.857511114329 C -101 0.862945936488 F -102 0.869297987459 F -103 0.876969158284 F -104 0.877159721822 E -105 0.86900718294 R -106 0.806342413775 L -107 0.752089682182 E -108 0.728528016315 S -109 0.751788767781 N -110 0.805753991606 N -111 0.847044628787 Y -112 0.889596604958 N -113 0.899982131468 T -114 0.895202183878 Y -115 0.862206804456 R -116 0.814245357147 S -117 0.77624024173 R -118 0.783876058061 K -119 0.811192039775 Y -120 0.852681095086 T -121 0.85904908448 S -122 0.868755902165 W -123 0.87127530269 Y -124 0.874851228004 V -125 0.874524826858 A -126 0.854960360508 L -127 0.831811181518 K -128 0.840646489136 R -129 0.869137711322 T -130 0.905909396866 G -131 0.888211342983 Q -132 0.858967870366 Y -133 0.831272359406 K -134 0.830275689465 L -135 0.837210122115 G -136 0.85130388212 S -137 0.849422381042 K -138 0.843155602514 T -139 0.809100187638 G -140 0.752876129654 P -141 0.736465445768 G -142 0.763155371964 Q -143 0.841876792838 K -144 0.89121098576 A -145 0.911431212122 I -146 0.90576775513 L -147 0.905383206003 F -148 0.897552487294 L -149 0.889977458958 P -150 0.870843398986 M -154 0.818645180406 S - -pH -5.50 diff --git a/train_model/shifts/4092.tab b/train_model/shifts/4092.tab deleted file mode 100644 index bc20235..0000000 --- a/train_model/shifts/4092.tab +++ /dev/null @@ -1,1049 +0,0 @@ -REMARK 36 D HN 8.860 86.883 53.034 -REMARK 36 D HA 4.570 86.883 53.034 -REMARK 36 D C 175.600 86.883 53.034 -REMARK 36 D CA 53.400 86.883 53.034 -REMARK 36 D CB 39.700 86.883 53.034 -REMARK 36 D N 114.960 86.883 53.034 - -DATA SEQUENCE GSMPRVVPDQ RSKFENEEFF RKLSRECEIK YTGFRDRPHE ERQTRFQNAC -DATA SEQUENCE RDGRSEIAFV ATGTNLSLQF FPASWQGEQR QTPSREYVDL EREAGKVYLK -DATA SEQUENCE APMILNGVCV IWKGWIDLHR LDGMGCLEFD EERAQQEDAL AQQ - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 G HA2 3.890 - 1 G HA3 3.890 - 1 G CA 43.400 - 2 S HA 4.520 - 2 S C 174.100 - 2 S CA 57.900 - 2 S CB 63.700 - 3 M HN 8.540 - 3 M HA 4.810 - 3 M CA 53.000 - 3 M CB 32.300 - 3 M CG 32.000 - 3 M N 123.260 - 4 P HA 4.460 - 4 P C 176.700 - 4 P CA 62.700 - 4 P CB 32.100 - 4 P CG 27.200 - 5 R HN 8.870 - 5 R HA 4.230 - 5 R C 176.000 - 5 R CA 56.700 - 5 R CB 31.300 - 5 R CG 27.300 - 5 R N 121.260 - 6 V HN 7.460 - 6 V HA 4.630 - 6 V C 177.100 - 6 V CA 58.900 - 6 V CB 34.200 - 6 V N 112.560 - 7 V HN 8.540 - 7 V HA 4.540 - 7 V CA 59.200 - 7 V CB 30.700 - 7 V N 118.060 - 8 P HA 4.460 - 8 P C 176.800 - 8 P CA 63.500 - 8 P CB 31.700 - 8 P CG 27.400 - 9 D HN 8.500 - 9 D HA 4.710 - 9 D C 176.000 - 9 D CA 52.700 - 9 D CB 39.400 - 9 D N 118.960 - 10 Q HN 8.540 - 10 Q HA 3.750 - 10 Q C 176.900 - 10 Q CA 60.100 - 10 Q CB 31.000 - 10 Q CG 35.300 - 10 Q N 120.260 - 11 R HN 8.550 - 11 R HA 2.650 - 11 R C 177.800 - 11 R CA 59.000 - 11 R CB 29.100 - 11 R CG 26.900 - 11 R N 118.360 - 12 S HN 7.700 - 12 S HA 4.050 - 12 S C 177.200 - 12 S CA 60.900 - 12 S CB 62.500 - 12 S N 112.460 - 13 K HN 7.740 - 13 K HA 4.140 - 13 K C 177.700 - 13 K CA 59.700 - 13 K CB 32.500 - 13 K CG 25.800 - 13 K N 121.360 - 14 F HN 7.990 - 14 F HA 3.420 - 14 F C 175.900 - 14 F CA 60.900 - 14 F CB 39.200 - 14 F N 118.160 - 15 E HN 8.010 - 15 E HA 3.870 - 15 E C 178.200 - 15 E CA 57.700 - 15 E CB 30.500 - 15 E CG 36.900 - 15 E N 111.260 - 16 N HN 8.050 - 16 N HA 4.830 - 16 N C 176.000 - 16 N CA 54.700 - 16 N CB 40.900 - 16 N N 113.160 - 17 E HN 8.510 - 17 E HA 4.480 - 17 E C 177.500 - 17 E CA 57.000 - 17 E CB 29.500 - 17 E CG 37.200 - 17 E N 121.060 - 18 E HN 9.070 - 18 E HA 3.850 - 18 E C 176.500 - 18 E CA 59.800 - 18 E CB 29.800 - 18 E CG 35.800 - 18 E N 127.260 - 19 F HN 8.700 - 19 F HA 3.830 - 19 F C 175.500 - 19 F CA 61.000 - 19 F CB 40.000 - 19 F N 116.760 - 20 F HN 6.500 - 20 F HA 3.830 - 20 F C 178.800 - 20 F CA 60.600 - 20 F CB 40.100 - 20 F N 111.160 - 21 R HN 8.270 - 21 R HA 3.870 - 21 R C 180.700 - 21 R CA 59.400 - 21 R CB 30.200 - 21 R CG 27.000 - 21 R N 120.460 - 22 K HN 8.090 - 22 K HA 3.920 - 22 K C 177.000 - 22 K CA 58.400 - 22 K CB 32.300 - 22 K CG 25.300 - 22 K N 116.260 - 23 L HN 6.880 - 23 L HA 4.230 - 23 L C 175.900 - 23 L CA 53.600 - 23 L CB 41.600 - 23 L CG 25.000 - 23 L N 116.260 - 24 S HN 7.370 - 24 S HA 4.990 - 24 S C 174.300 - 24 S CA 59.200 - 24 S CB 63.600 - 24 S N 112.760 - 25 R HN 7.430 - 25 R HA 4.640 - 25 R C 175.200 - 25 R CA 53.600 - 25 R CB 31.700 - 25 R CG 26.800 - 25 R N 120.960 - 26 E HN 8.690 - 26 E HA 3.960 - 26 E C 176.400 - 26 E CA 58.300 - 26 E CB 29.900 - 26 E CG 37.300 - 26 E N 120.960 - 27 C HN 9.580 - 27 C HA 4.950 - 27 C C 173.300 - 27 C CA 56.800 - 27 C CB 30.600 - 27 C N 120.460 - 28 E HN 8.360 - 28 E HA 4.720 - 28 E C 177.500 - 28 E CA 58.500 - 28 E CB 30.200 - 28 E CG 36.500 - 28 E N 119.960 - 29 I HN 8.020 - 29 I HA 5.680 - 29 I C 174.900 - 29 I CA 58.300 - 29 I CB 42.500 - 29 I N 118.960 - 30 K HN 8.470 - 30 K HA 4.750 - 30 K C 174.800 - 30 K CA 55.600 - 30 K CB 36.500 - 30 K CG 24.300 - 30 K N 114.960 - 31 Y HN 8.320 - 31 Y HA 5.060 - 31 Y C 177.700 - 31 Y CA 56.900 - 31 Y CB 39.200 - 31 Y N 122.460 - 32 T HN 8.650 - 32 T HA 4.090 - 32 T C 174.100 - 32 T CA 60.800 - 32 T CB 68.500 - 32 T N 119.660 - 33 G HN 5.220 - 33 G HA2 3.770 - 33 G HA3 3.300 - 33 G C 172.900 - 33 G CA 44.900 - 33 G N 105.360 - 34 F HN 8.840 - 34 F HA 4.070 - 34 F C 177.300 - 34 F CA 58.900 - 34 F CB 36.200 - 34 F N 119.160 - 35 R HN 8.350 - 35 R HA 3.640 - 35 R C 176.400 - 35 R CA 59.100 - 35 R CB 29.900 - 35 R CG 27.500 - 35 R N 115.960 - 37 R HN 7.470 - 37 R HA 4.690 - 37 R CA 51.100 - 37 R CB 27.000 - 37 R CG 26.300 - 37 R N 118.460 - 38 P HA 4.510 - 38 P C 177.700 - 38 P CA 62.600 - 38 P CB 32.800 - 38 P CG 28.300 - 39 H HN 9.180 - 39 H HA 4.030 - 39 H C 176.700 - 39 H CA 61.700 - 39 H CB 31.500 - 39 H N 124.860 - 40 E HN 9.400 - 40 E HA 4.190 - 40 E C 179.100 - 40 E CA 59.500 - 40 E CB 28.300 - 40 E CG 36.700 - 40 E N 115.760 - 41 E HN 7.080 - 41 E HA 4.190 - 41 E C 178.800 - 41 E CA 58.100 - 41 E CB 29.300 - 41 E CG 36.700 - 41 E N 119.860 - 42 R HN 8.360 - 42 R HA 3.710 - 42 R C 178.200 - 42 R CA 61.700 - 42 R CB 29.500 - 42 R N 119.760 - 43 Q HN 8.370 - 43 Q HA 3.920 - 43 Q C 179.100 - 43 Q CA 59.500 - 43 Q CB 28.900 - 43 Q CG 33.500 - 43 Q N 116.460 - 45 R HN 8.770 - 45 R HA 3.870 - 45 R C 179.700 - 45 R CA 58.800 - 45 R CB 29.700 - 45 R CG 27.200 - 45 R N 121.260 - 46 F HN 8.930 - 46 F HA 3.820 - 46 F C 178.100 - 46 F CA 61.400 - 46 F CB 39.100 - 46 F N 120.060 - 47 Q HN 7.680 - 47 Q HA 3.490 - 47 Q C 177.900 - 47 Q CA 59.700 - 47 Q CB 28.300 - 47 Q CG 35.200 - 47 Q N 119.460 - 48 N HN 8.350 - 48 N HA 4.310 - 48 N C 177.300 - 48 N CA 55.100 - 48 N CB 37.500 - 48 N N 118.160 - 49 A HN 7.970 - 49 A HA 4.360 - 49 A C 180.500 - 49 A CA 55.500 - 49 A CB 17.500 - 49 A N 121.960 - 50 C HN 7.910 - 50 C HA 4.020 - 50 C C 177.700 - 50 C CA 64.200 - 50 C CB 25.500 - 50 C N 117.460 - 51 R HN 7.630 - 51 R HA 4.050 - 51 R C 177.100 - 51 R CA 58.800 - 51 R CB 29.600 - 51 R CG 27.500 - 51 R N 118.460 - 52 D HN 7.360 - 52 D HA 4.920 - 52 D C 176.500 - 52 D CA 54.400 - 52 D CB 41.900 - 52 D N 116.960 - 53 G HN 8.200 - 53 G HA2 4.370 - 53 G HA3 3.500 - 53 G C 172.700 - 53 G CA 46.500 - 53 G N 106.860 - 54 R HN 8.310 - 54 R HA 5.030 - 54 R C 175.700 - 54 R CA 54.600 - 54 R CB 34.600 - 54 R CG 27.500 - 54 R N 119.260 - 55 S HN 7.670 - 55 S HA 4.390 - 55 S C 173.300 - 55 S CA 58.500 - 55 S CB 65.000 - 55 S N 110.360 - 56 E HN 7.830 - 56 E HA 5.150 - 56 E C 174.800 - 56 E CA 55.300 - 56 E CB 31.500 - 56 E CG 35.200 - 56 E N 121.460 - 57 I HN 8.420 - 57 I HA 4.860 - 57 I C 174.600 - 57 I CA 59.100 - 57 I CB 42.600 - 57 I N 121.660 - 58 A HN 8.810 - 58 A HA 5.620 - 58 A C 178.600 - 58 A CA 49.800 - 58 A CB 21.600 - 58 A N 127.660 - 59 F HN 8.430 - 59 F HA 4.980 - 59 F C 176.500 - 59 F CA 57.400 - 59 F CB 39.400 - 59 F N 118.760 - 60 V HN 8.010 - 60 V HA 3.500 - 60 V C 178.400 - 60 V CA 66.100 - 60 V CB 32.200 - 60 V N 125.860 - 61 A HN 9.700 - 61 A HA 4.170 - 61 A C 179.800 - 61 A CA 55.100 - 61 A CB 17.800 - 61 A N 121.960 - 62 T HN 7.490 - 62 T HA 4.370 - 62 T C 176.200 - 62 T CA 61.100 - 62 T CB 70.000 - 62 T N 102.660 - 63 G HN 7.900 - 63 G HA2 4.060 - 63 G HA3 3.780 - 63 G C 174.500 - 63 G CA 46.300 - 63 G N 112.460 - 64 T HN 7.560 - 64 T HA 4.220 - 64 T C 172.900 - 64 T CA 62.800 - 64 T CB 69.500 - 64 T N 116.760 - 65 N HN 9.070 - 65 N HA 4.840 - 65 N C 173.900 - 65 N CA 53.200 - 65 N CB 40.300 - 65 N N 129.660 - 66 L HN 8.270 - 66 L HA 4.730 - 66 L C 174.800 - 66 L CA 53.400 - 66 L CB 44.700 - 66 L CG 27.000 - 66 L N 124.860 - 67 S HN 8.400 - 67 S HA 4.640 - 67 S C 173.700 - 67 S CA 57.000 - 67 S CB 62.100 - 67 S N 118.060 - 68 L HN 8.110 - 68 L HA 4.160 - 68 L C 176.100 - 68 L CA 53.800 - 68 L CB 45.300 - 68 L CG 25.800 - 68 L N 125.660 - 69 Q HN 7.890 - 69 Q HA 4.700 - 69 Q C 175.000 - 69 Q CA 53.700 - 69 Q CB 30.700 - 69 Q CG 34.100 - 69 Q N 119.660 - 70 F HN 8.260 - 70 F HA 5.310 - 70 F C 172.800 - 70 F CA 54.800 - 70 F CB 37.800 - 70 F N 128.160 - 71 F HN 7.390 - 71 F HA 4.070 - 71 F CA 53.700 - 71 F CB 42.000 - 71 F N 114.060 - 72 P HA 4.300 - 72 P C 177.300 - 72 P CA 62.000 - 72 P CB 31.900 - 72 P CG 26.700 - 73 A HN 9.010 - 73 A HA 4.160 - 73 A C 178.800 - 73 A CA 54.100 - 73 A CB 17.600 - 73 A N 125.160 - 74 S HN 8.060 - 74 S HA 4.290 - 74 S C 175.000 - 74 S CA 58.400 - 74 S CB 62.900 - 74 S N 110.060 - 75 W HN 7.950 - 75 W HA 4.670 - 75 W C 176.200 - 75 W CA 57.100 - 75 W CB 29.100 - 75 W N 123.160 - 76 Q HN 8.150 - 76 Q HA 4.210 - 76 Q C 176.100 - 76 Q CA 55.300 - 76 Q CB 29.100 - 76 Q CG 33.600 - 76 Q N 121.360 - 77 G HN 7.920 - 77 G HA2 3.550 - 77 G HA3 3.870 - 77 G C 174.200 - 77 G CA 45.600 - 77 G N 108.060 - 78 E HN 8.290 - 78 E HA 4.170 - 78 E C 176.300 - 78 E CA 56.400 - 78 E CB 29.900 - 78 E CG 35.900 - 78 E N 120.960 - 79 Q HN 8.230 - 79 Q HA 4.060 - 79 Q C 175.800 - 79 Q CA 55.700 - 79 Q CB 28.800 - 79 Q CG 33.700 - 79 Q N 120.160 - 80 R HN 7.960 - 80 R HA 4.040 - 80 R C 175.400 - 80 R CA 55.800 - 80 R CB 29.600 - 80 R CG 27.000 - 80 R N 122.160 - 81 Q HN 7.950 - 81 Q HA 4.480 - 81 Q C 174.900 - 81 Q CA 54.900 - 81 Q CB 30.800 - 81 Q CG 33.700 - 81 Q N 119.860 - 82 T HN 8.300 - 82 T HA 4.810 - 82 T CA 59.700 - 82 T CB 69.400 - 82 T N 115.560 - 83 P HA 4.640 - 83 P C 177.200 - 83 P CA 62.900 - 83 P CB 33.000 - 83 P CG 27.800 - 84 S HN 9.010 - 84 S HA 4.750 - 84 S C 175.700 - 84 S CA 56.600 - 84 S CB 64.900 - 84 S N 118.660 - 85 R HN 8.920 - 85 R HA 4.420 - 85 R C 176.100 - 85 R CA 57.900 - 85 R CB 29.400 - 85 R CG 27.300 - 85 R N 122.760 - 86 E HN 7.930 - 86 E HA 3.800 - 86 E C 176.800 - 86 E CA 58.200 - 86 E CB 29.000 - 86 E CG 36.000 - 86 E N 115.760 - 87 Y HN 7.470 - 87 Y HA 4.400 - 87 Y C 174.500 - 87 Y CA 59.800 - 87 Y CB 40.700 - 87 Y N 116.960 - 88 V HN 7.830 - 88 V HA 4.270 - 88 V C 173.800 - 88 V CA 62.100 - 88 V CB 34.100 - 88 V N 116.960 - 89 D HN 8.990 - 89 D HA 5.210 - 89 D C 178.000 - 89 D CA 52.500 - 89 D CB 41.900 - 89 D N 124.960 - 90 L HN 9.570 - 90 L HA 4.720 - 90 L C 177.200 - 90 L CA 55.500 - 90 L CB 42.600 - 90 L CG 28.000 - 90 L N 128.960 - 91 E HN 8.640 - 91 E HA 4.340 - 91 E C 176.100 - 91 E CA 56.400 - 91 E CB 31.100 - 91 E CG 36.400 - 91 E N 119.660 - 92 R HN 7.760 - 92 R HA 3.780 - 92 R C 176.500 - 92 R CA 58.700 - 92 R CB 30.100 - 92 R CG 25.500 - 92 R N 124.460 - 93 E HN 8.570 - 93 E HA 4.280 - 93 E C 174.000 - 93 E CA 55.300 - 93 E CB 33.300 - 93 E CG 36.200 - 93 E N 118.060 - 94 A HN 8.510 - 94 A HA 4.260 - 94 A C 179.000 - 94 A CA 53.300 - 94 A CB 17.800 - 94 A N 128.260 - 95 G HN 8.810 - 95 G HA2 4.430 - 95 G HA3 3.770 - 95 G C 173.600 - 95 G CA 45.000 - 95 G N 110.060 - 96 K HN 8.250 - 96 K HA 5.460 - 96 K C 175.300 - 96 K CA 54.600 - 96 K CB 38.500 - 96 K CG 25.700 - 96 K N 119.660 - 97 V HN 8.810 - 97 V HA 5.010 - 97 V C 172.300 - 97 V CA 58.900 - 97 V CB 35.600 - 97 V N 119.060 - 98 Y HN 8.380 - 98 Y HA 4.980 - 98 Y C 175.900 - 98 Y CA 58.300 - 98 Y CB 40.100 - 98 Y N 127.160 - 99 L HN 9.220 - 99 L HA 5.240 - 99 L C 176.600 - 99 L CA 53.900 - 99 L CB 47.700 - 99 L CG 26.300 - 99 L N 126.260 - 100 K HN 8.490 - 100 K HA 5.620 - 100 K C 174.000 - 100 K CA 55.400 - 100 K CB 36.400 - 100 K CG 25.700 - 100 K N 122.760 - 101 A HN 9.920 - 101 A HA 5.610 - 101 A CA 49.200 - 101 A CB 24.500 - 101 A N 125.460 - 102 P HA 5.380 - 102 P C 177.200 - 102 P CA 62.200 - 102 P CB 32.200 - 102 P CG 28.000 - 103 M HN 9.200 - 103 M HA 5.040 - 103 M C 173.600 - 103 M CA 55.500 - 103 M CB 36.700 - 103 M CG 31.000 - 103 M N 119.660 - 104 I HN 8.430 - 104 I HA 4.790 - 104 I C 175.600 - 104 I CA 61.500 - 104 I CB 37.800 - 104 I N 120.660 - 105 L HN 9.220 - 105 L HA 4.900 - 105 L C 175.000 - 105 L CA 52.900 - 105 L CB 46.000 - 105 L CG 27.500 - 105 L N 130.060 - 106 N HN 9.480 - 106 N HA 4.260 - 106 N C 175.300 - 106 N CA 53.600 - 106 N CB 37.900 - 106 N CG 177.200 - 106 N N 124.660 - 107 G HN 8.490 - 107 G HA2 3.770 - 107 G HA3 4.150 - 107 G C 172.800 - 107 G CA 45.700 - 107 G N 101.660 - 108 V HN 7.860 - 108 V HA 4.520 - 108 V C 175.400 - 108 V CA 60.600 - 108 V CB 34.000 - 108 V N 119.460 - 109 C HN 8.740 - 109 C HA 4.700 - 109 C C 173.500 - 109 C CA 60.200 - 109 C CB 27.600 - 109 C N 125.960 - 110 V HN 9.080 - 110 V HA 5.220 - 110 V C 175.000 - 110 V CA 58.400 - 110 V CB 36.500 - 110 V N 116.860 - 111 I HN 9.640 - 111 I HA 4.570 - 111 I C 174.900 - 111 I CA 60.200 - 111 I CB 40.500 - 111 I N 122.260 - 112 W HN 9.170 - 112 W HA 5.050 - 112 W C 175.600 - 112 W CA 57.200 - 112 W CB 31.500 - 112 W N 130.660 - 113 K HN 8.530 - 113 K HA 5.220 - 113 K C 174.400 - 113 K CA 54.600 - 113 K CB 36.300 - 113 K CG 25.000 - 113 K N 127.460 - 114 G HN 7.990 - 114 G HA2 4.220 - 114 G HA3 3.470 - 114 G C 170.000 - 114 G CA 46.200 - 114 G N 108.360 - 115 W HN 8.250 - 115 W HA 5.680 - 115 W C 174.100 - 115 W CA 53.100 - 115 W CB 31.100 - 115 W N 115.660 - 116 I HN 8.370 - 116 I HA 4.340 - 116 I C 175.900 - 116 I CA 56.300 - 116 I CB 40.300 - 116 I N 116.160 - 117 D HN 9.400 - 117 D HA 4.970 - 117 D C 176.300 - 117 D CA 54.400 - 117 D CB 43.700 - 117 D N 127.460 - 118 L HN 8.710 - 118 L HA 3.830 - 118 L C 176.800 - 118 L CA 56.800 - 118 L CB 41.200 - 118 L CG 27.300 - 118 L N 126.860 - 119 H HN 8.680 - 119 H HA 4.800 - 119 H C 177.000 - 119 H CA 57.100 - 119 H CB 29.900 - 119 H N 115.460 - 120 R HN 9.110 - 120 R HA 4.150 - 120 R C 178.300 - 120 R CA 58.200 - 120 R CB 34.000 - 120 R CG 28.100 - 120 R N 119.060 - 121 L HN 8.830 - 121 L HA 3.530 - 121 L C 173.100 - 121 L CA 55.500 - 121 L CB 38.000 - 121 L CG 25.800 - 121 L N 109.760 - 122 D HN 7.570 - 122 D HA 4.900 - 122 D C 173.700 - 122 D CA 51.600 - 122 D CB 43.500 - 122 D N 116.260 - 123 G HN 7.880 - 123 G HA2 4.130 - 123 G HA3 3.280 - 123 G C 174.300 - 123 G CA 46.400 - 123 G N 105.060 - 124 M HN 5.880 - 124 M HA 5.170 - 124 M C 174.700 - 124 M CA 52.500 - 124 M CB 36.600 - 124 M CG 33.000 - 124 M N 120.860 - 125 G HN 9.240 - 125 G HA2 4.680 - 125 G HA3 3.400 - 125 G C 171.200 - 125 G CA 46.200 - 125 G N 108.560 - 126 C HN 8.840 - 126 C HA 5.000 - 126 C C 171.200 - 126 C CA 56.700 - 126 C CB 30.400 - 126 C N 111.560 - 127 L HN 8.390 - 127 L HA 5.510 - 127 L C 176.600 - 127 L CA 53.000 - 127 L CB 45.600 - 127 L CG 26.500 - 127 L N 114.260 - 128 E HN 9.050 - 128 E HA 4.680 - 128 E C 174.800 - 128 E CA 53.800 - 128 E CB 33.200 - 128 E CG 36.300 - 128 E N 118.760 - 129 F HN 8.560 - 129 F HA 3.740 - 129 F C 174.800 - 129 F CA 57.800 - 129 F CB 38.200 - 129 F N 124.860 - 130 D HN 7.650 - 130 D HA 4.420 - 130 D C 173.400 - 130 D CA 50.800 - 130 D CB 39.500 - 130 D N 129.560 - 131 E HN 7.220 - 131 E HA 3.390 - 131 E C 178.000 - 131 E CA 59.100 - 131 E CB 30.000 - 131 E CG 35.900 - 131 E N 122.760 - 132 E HN 8.400 - 132 E HA 3.990 - 132 E C 178.900 - 132 E CA 59.300 - 132 E CB 29.200 - 132 E CG 36.200 - 132 E N 118.460 - 133 R HN 7.290 - 133 R HA 3.970 - 133 R C 178.400 - 133 R CA 58.200 - 133 R CB 31.400 - 133 R CG 26.900 - 133 R N 120.460 - 134 A HN 8.410 - 134 A HA 4.200 - 134 A C 179.900 - 134 A CA 55.600 - 134 A CB 19.500 - 134 A N 120.460 - 135 Q HN 7.660 - 135 Q HA 4.190 - 135 Q C 178.600 - 135 Q CA 57.700 - 135 Q CB 28.400 - 135 Q CG 33.500 - 135 Q N 115.060 - 136 Q HN 7.570 - 136 Q HA 4.140 - 136 Q C 178.900 - 136 Q CA 57.400 - 136 Q CB 28.100 - 136 Q CG 33.700 - 136 Q N 120.060 - 137 E HN 8.630 - 137 E HA 4.060 - 137 E C 178.900 - 137 E CA 57.400 - 137 E CB 28.100 - 137 E CG 33.700 - 137 E N 120.060 - 138 D HN 8.500 - 138 D HA 4.430 - 138 D C 177.900 - 138 D CA 56.400 - 138 D CB 40.800 - 138 D N 121.460 - 139 A HN 7.750 - 139 A HA 4.210 - 139 A C 176.000 - 139 A CA 53.900 - 139 A CB 18.100 - 139 A N 121.260 - 140 L HN 7.720 - 140 L HA 4.210 - 140 L C 179.900 - 140 L CA 55.800 - 140 L CB 41.800 - 140 L CG 26.500 - 140 L N 118.560 - 141 A HN 7.790 - 141 A HA 4.310 - 141 A C 177.800 - 141 A CA 53.000 - 141 A CB 18.900 - 141 A N 121.760 - 142 Q HN 7.830 - 142 Q HA 4.350 - 142 Q C 175.300 - 142 Q CA 55.400 - 142 Q CB 29.300 - 142 Q CG 33.700 - 142 Q N 117.860 - 143 Q HN 7.820 - 143 Q HA 4.160 - 143 Q CA 57.000 - 143 Q CB 30.000 - 143 Q CG 34.200 - 143 Q N 125.960 - -S2 -1 0.395078094507 G -2 0.419755015452 S -3 0.447678044961 M -4 0.552818664456 P -5 0.660341557949 R -6 0.801531361219 V -7 0.743539673491 V -8 0.708692336875 P -9 0.721963521888 D -10 0.821955352876 Q -11 0.898881794171 R -12 0.903877688011 S -13 0.896502985604 K -14 0.888385610872 F -15 0.866193562388 E -16 0.844465785752 N -17 0.836422429917 E -18 0.864353082268 E -19 0.895882365933 F -20 0.914196146403 F -21 0.901113806001 R -22 0.873032575004 K -23 0.855515109814 L -24 0.840659108575 S -25 0.842687797202 R -26 0.835008368071 E -27 0.854990776248 C -28 0.874370095742 E -29 0.897001677282 I -30 0.874458062164 K -31 0.84568291644 Y -32 0.825477086518 T -33 0.833467191771 G -34 0.851423491625 F -35 0.868030056799 R -37 0.876862253731 R -38 0.886494370357 P -39 0.909714074879 H -40 0.913064669972 E -41 0.912654522514 E -42 0.910807437646 R -43 0.910533702495 Q -45 0.911531050622 R -46 0.911491056464 F -47 0.904619476883 Q -48 0.898050964654 N -49 0.894291908059 A -50 0.893982432988 C -51 0.874688738948 R -52 0.855130206084 D -53 0.831362885515 G -54 0.82793829862 R -55 0.830292880464 S -56 0.857445306341 E -57 0.874934154346 I -58 0.891391017172 A -59 0.880689846845 F -60 0.87843646349 V -61 0.846434847917 A -62 0.802960669319 T -63 0.761644052087 G -64 0.769522058459 T -65 0.794362735188 N -66 0.821935302325 L -67 0.812102329301 S -68 0.827203863113 L -69 0.852590157361 Q -70 0.885626944538 F -71 0.875393871735 F -72 0.804834194757 P -73 0.708877033811 A -74 0.600081779093 S -75 0.507252056549 W -76 0.447940618357 Q -77 0.433084065981 G -78 0.486139125117 E -79 0.571385384065 Q -80 0.659246981949 R -81 0.677739905877 Q -82 0.690950464955 T -83 0.701414831007 P -84 0.752379720363 S -85 0.781716178342 R -86 0.824968655106 E -87 0.835439737251 Y -88 0.842625582495 V -89 0.814955298098 D -90 0.779690257696 L -91 0.745521279193 E -92 0.74042636248 R -93 0.732955262677 E -94 0.756935086762 A -95 0.799302075199 G -96 0.862620863123 K -97 0.894736675844 V -98 0.888544015139 Y -99 0.894521440326 L -100 0.900470807589 K -101 0.908195501728 A -102 0.886678861874 P -103 0.873281876952 M -104 0.856005041871 I -105 0.850478351601 L -106 0.819071833051 N -107 0.79633515316 G -108 0.80950626144 V -109 0.846739154102 C -110 0.889112564198 V -111 0.887051257772 I -112 0.880956717854 W -113 0.887899954001 K -114 0.899397769099 G -115 0.91465765874 W -116 0.900901592239 I -117 0.879529924183 D -118 0.852254828262 L -119 0.857338822421 H -120 0.872961199483 R -121 0.890813423526 L -122 0.887577515001 D -123 0.884446693526 G -124 0.894068108379 M -125 0.903734196505 G -126 0.910516542834 C -127 0.902045148359 L -128 0.886121848952 E -129 0.880936650075 F -130 0.885403906449 D -131 0.897534872588 E -132 0.893167141051 E -133 0.879093411779 R -134 0.863808931206 A -135 0.854578393198 Q -136 0.857919209007 Q -137 0.859521978705 E -138 0.855569930797 D -139 0.799347881422 A -140 0.731095207057 L -141 0.672358386484 A -142 0.632507569201 Q -143 0.620160722599 Q - -pH -6.50 diff --git a/train_model/shifts/4097.tab b/train_model/shifts/4097.tab deleted file mode 100644 index 04deb03..0000000 --- a/train_model/shifts/4097.tab +++ /dev/null @@ -1,558 +0,0 @@ -REMARK 23 R N 128.511 50.400 31.356 -REMARK 23 R HN 9.160 50.400 31.356 -REMARK 23 R CA 58.700 50.400 31.356 -REMARK 23 R CB 30.300 50.400 31.356 -REMARK 24 E N 118.111 58.203 31.356 -REMARK 24 E HN 8.430 58.203 31.356 -REMARK 24 E CA 58.700 58.203 31.356 -REMARK 24 E CB 29.700 58.203 31.356 -REMARK 25 T N 108.811 54.050 31.356 -REMARK 25 T HN 8.210 54.050 31.356 -REMARK 25 T CA 61.900 54.050 31.356 -REMARK 25 T CB 70.300 54.050 31.356 -REMARK 115 K N 120.711 52.570 31.356 -REMARK 115 K HN 8.190 52.570 31.356 -REMARK 115 K CA 55.600 52.570 31.356 -REMARK 115 K CB 33.100 52.570 31.356 -REMARK 116 G N 110.711 58.563 31.356 -REMARK 116 G HN 8.580 58.563 31.356 -REMARK 116 G CA 45.300 58.563 31.356 -REMARK 117 I N 120.311 66.033 31.356 -REMARK 117 I HN 7.930 66.033 31.356 -REMARK 117 I CA 60.800 66.033 31.356 -REMARK 117 I CB 42.100 66.033 31.356 -REMARK 118 G N 114.911 71.153 31.356 -REMARK 118 G HN 8.630 71.153 31.356 -REMARK 118 G CA 45.900 71.153 31.356 - -DATA SEQUENCE MYQLEKEPIV GAETFYVDGA ANRETKLGKA GYVTNKGRQK VVPLTNTTNQ -DATA SEQUENCE KTELQAIYLA LQDSGLEVNI VTDSQYALGI IQAQPDKSES ELVNQIIEQL -DATA SEQUENCE IKKEKVYLAW VPAHKGIGGN EQVDKLVSAG IRKIL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 Y CA 57.300 - 2 Y CB 39.400 - 3 Q N 121.711 - 3 Q HN 8.210 - 3 Q CA 54.300 - 3 Q CB 30.900 - 4 L N 126.411 - 4 L HN 8.540 - 4 L CA 54.100 - 4 L CB 42.100 - 5 E N 123.211 - 5 E HN 9.090 - 5 E CA 54.900 - 5 E CB 30.600 - 6 K N 120.111 - 6 K HN 8.890 - 6 K CA 56.900 - 6 K CB 33.300 - 7 E N 117.811 - 7 E HN 7.560 - 7 E CA 52.800 - 8 P CA 62.100 - 8 P CB 31.100 - 9 I N 125.511 - 9 I HN 9.370 - 9 I CA 60.900 - 9 I CB 38.500 - 10 V N 132.911 - 10 V HN 8.700 - 10 V CA 64.900 - 10 V CB 31.100 - 11 G N 115.711 - 11 G HN 8.860 - 11 G CA 45.100 - 12 A N 122.711 - 12 A HN 7.070 - 12 A CA 50.600 - 12 A CB 19.100 - 13 E N 126.211 - 13 E HN 8.920 - 13 E CA 57.300 - 13 E CB 31.000 - 14 T N 122.511 - 14 T HN 8.590 - 14 T CA 61.400 - 14 T CB 70.100 - 15 F N 127.811 - 15 F HN 9.400 - 15 F CA 56.000 - 15 F CB 41.000 - 16 Y N 125.611 - 16 Y HN 9.250 - 16 Y CA 57.100 - 17 V N 115.511 - 17 V HN 8.420 - 17 V CA 58.600 - 17 V CB 33.600 - 18 D N 119.411 - 18 D HN 8.590 - 18 D CA 52.900 - 18 D CB 43.600 - 19 G N 109.511 - 19 G HN 7.960 - 19 G CA 45.900 - 20 A N 123.411 - 20 A HN 8.510 - 20 A CA 51.800 - 20 A CB 22.800 - 21 A N 120.511 - 21 A HN 8.310 - 21 A CB 22.600 - 22 N N 121.811 - 22 N HN 8.670 - 22 N CA 52.300 - 22 N CB 40.600 - 26 K N 116.111 - 26 K HN 8.120 - 26 K CA 57.800 - 26 K CB 29.000 - 27 L N 118.211 - 27 L HN 7.500 - 27 L CA 54.100 - 27 L CB 45.900 - 28 G N 109.311 - 28 G HN 7.920 - 28 G CA 45.900 - 29 K N 120.011 - 29 K HN 9.020 - 29 K CA 55.700 - 30 A N 121.611 - 30 A HN 8.400 - 30 A CA 50.100 - 30 A CB 21.400 - 31 G N 106.811 - 31 G HN 8.660 - 31 G CA 46.800 - 32 Y N 111.811 - 32 Y HN 8.540 - 32 Y CA 55.400 - 32 Y CB 43.300 - 33 V N 115.911 - 33 V HN 8.770 - 33 V CA 61.000 - 33 V CB 36.100 - 34 T N 115.411 - 34 T HN 9.060 - 34 T CA 57.500 - 34 T CB 72.800 - 35 N N 119.611 - 35 N HN 9.140 - 35 N CA 54.300 - 35 N CB 37.500 - 36 K N 118.711 - 36 K HN 8.040 - 36 K CA 55.000 - 36 K CB 32.000 - 37 G N 108.211 - 37 G HN 7.880 - 37 G CA 45.600 - 38 R N 118.811 - 38 R HN 7.240 - 38 R CA 56.300 - 38 R CB 31.900 - 39 Q N 118.311 - 39 Q HN 8.560 - 39 Q CA 54.700 - 39 Q CB 32.900 - 40 K N 123.811 - 40 K HN 7.910 - 40 K CA 56.500 - 40 K CB 33.100 - 41 V N 123.911 - 41 V HN 8.240 - 41 V CA 60.500 - 41 V CB 34.900 - 42 V N 125.511 - 42 V HN 9.350 - 42 V CA 57.600 - 43 P CA 61.600 - 43 P CB 32.300 - 44 L N 122.711 - 44 L HN 8.560 - 44 L CA 53.900 - 44 L CB 46.900 - 45 T N 112.711 - 45 T HN 8.230 - 45 T CA 59.800 - 45 T CB 71.400 - 46 N N 121.311 - 46 N HN 8.710 - 46 N CA 53.900 - 46 N CB 37.300 - 47 T N 115.311 - 47 T HN 9.090 - 47 T CA 59.800 - 47 T CB 70.200 - 48 T N 109.711 - 48 T HN 8.150 - 48 T CA 58.500 - 48 T CB 73.100 - 49 N N 122.311 - 49 N HN 9.200 - 49 N CA 57.300 - 49 N CB 38.200 - 50 Q N 119.311 - 50 Q HN 8.650 - 50 Q CA 59.800 - 50 Q CB 28.400 - 51 K N 118.111 - 51 K HN 7.500 - 51 K CA 60.600 - 51 K CB 32.400 - 53 E N 122.011 - 53 E HN 7.560 - 53 E CA 58.800 - 54 L N 119.111 - 54 L HN 7.640 - 54 L CA 57.600 - 54 L CB 41.800 - 55 Q N 120.711 - 55 Q HN 8.870 - 55 Q CA 58.600 - 55 Q CB 27.400 - 56 A N 121.711 - 56 A HN 8.010 - 56 A CA 55.700 - 56 A CB 19.100 - 57 I N 116.511 - 57 I HN 7.160 - 57 I CA 65.600 - 57 I CB 38.000 - 58 Y N 120.211 - 58 Y HN 8.220 - 58 Y CA 61.200 - 58 Y CB 37.500 - 59 L N 119.211 - 59 L HN 8.430 - 59 L CA 57.500 - 59 L CB 42.600 - 60 A N 118.711 - 60 A HN 7.430 - 60 A CA 53.800 - 60 A CB 19.200 - 61 L N 117.411 - 61 L HN 7.840 - 61 L CA 57.500 - 61 L CB 41.500 - 62 Q N 118.611 - 62 Q HN 8.230 - 62 Q CA 58.900 - 62 Q CB 30.000 - 63 D N 116.311 - 63 D HN 7.490 - 63 D CA 54.300 - 63 D CB 39.300 - 64 S N 113.811 - 64 S HN 7.060 - 64 S CA 55.900 - 64 S CB 67.600 - 65 G N 105.911 - 65 G HN 8.330 - 65 G CA 43.800 - 66 L N 118.511 - 66 L HN 8.420 - 66 L CA 57.600 - 66 L CB 42.900 - 67 E N 115.811 - 67 E HN 7.670 - 67 E CA 53.600 - 67 E CB 31.300 - 68 V N 120.211 - 68 V HN 8.040 - 68 V CA 61.000 - 68 V CB 34.900 - 69 N N 123.811 - 69 N HN 7.790 - 69 N CA 51.800 - 69 N CB 41.500 - 70 I N 125.811 - 70 I HN 9.760 - 70 I CA 60.700 - 70 I CB 40.600 - 71 V N 127.111 - 71 V HN 8.910 - 71 V CA 60.700 - 71 V CB 33.700 - 75 Q CA 58.300 - 75 Q CB 27.800 - 76 Y N 120.611 - 76 Y HN 8.230 - 76 Y CA 60.000 - 76 Y CB 38.700 - 77 A N 121.611 - 77 A HN 8.150 - 77 A CA 54.200 - 77 A CB 18.600 - 78 L N 116.111 - 78 L HN 7.390 - 78 L CA 57.600 - 78 L CB 41.800 - 79 G N 105.711 - 79 G HN 7.880 - 79 G CA 46.600 - 80 I N 120.711 - 80 I HN 7.370 - 80 I CA 62.300 - 80 I CB 37.500 - 81 I N 117.911 - 81 I HN 7.390 - 81 I CA 63.500 - 82 Q CA 57.000 - 82 Q CB 29.000 - 83 A N 121.711 - 83 A HN 7.440 - 83 A CA 52.600 - 83 A CB 19.000 - 84 Q N 117.011 - 84 Q HN 8.060 - 84 Q CA 54.700 - 85 P CA 63.100 - 85 P CB 31.900 - 86 D N 119.711 - 86 D HN 8.300 - 86 D CA 53.700 - 86 D CB 41.300 - 87 K N 120.811 - 87 K HN 8.210 - 87 K CA 56.800 - 87 K CB 32.800 - 88 S N 116.511 - 88 S HN 8.530 - 88 S CA 58.600 - 88 S CB 63.800 - 89 E N 123.311 - 89 E HN 8.340 - 89 E CA 56.200 - 89 E CB 29.000 - 90 S N 115.411 - 90 S HN 8.100 - 90 S CA 57.900 - 90 S CB 63.300 - 91 E N 127.311 - 91 E HN 8.800 - 91 E CA 59.100 - 91 E CB 28.600 - 92 L N 120.611 - 92 L HN 7.880 - 92 L CA 57.300 - 92 L CB 42.100 - 93 V N 118.811 - 93 V HN 7.570 - 93 V CA 67.300 - 93 V CB 31.200 - 94 N N 118.011 - 94 N HN 8.010 - 94 N CA 56.700 - 94 N CB 37.800 - 95 Q N 120.211 - 95 Q HN 8.160 - 95 Q CA 59.000 - 95 Q CB 27.900 - 96 I N 122.111 - 96 I HN 8.050 - 96 I CA 66.200 - 96 I CB 37.800 - 97 I N 122.011 - 97 I HN 8.540 - 97 I CA 65.500 - 97 I CB 37.200 - 98 E N 117.011 - 98 E HN 7.990 - 98 E CA 59.100 - 98 E CB 28.600 - 99 Q N 115.511 - 99 Q HN 7.470 - 99 Q CA 57.400 - 99 Q CB 29.500 - 100 L N 122.111 - 100 L HN 8.550 - 100 L CA 58.500 - 100 L CB 41.800 - 101 I N 113.011 - 101 I HN 7.880 - 101 I CA 64.100 - 101 I CB 38.100 - 102 K N 117.811 - 102 K HN 6.980 - 102 K CA 56.700 - 102 K CB 33.100 - 103 K N 117.611 - 103 K HN 7.440 - 103 K CA 54.100 - 103 K CB 32.700 - 104 E N 120.711 - 104 E HN 9.170 - 104 E CA 58.000 - 104 E CB 30.500 - 105 K N 115.911 - 105 K HN 7.720 - 105 K CA 56.100 - 105 K CB 33.700 - 106 V N 121.511 - 106 V HN 8.860 - 106 V CA 60.500 - 106 V CB 35.600 - 107 Y N 130.011 - 107 Y HN 8.500 - 107 Y CA 56.300 - 107 Y CB 40.500 - 108 L N 129.511 - 108 L HN 7.940 - 108 L CA 52.600 - 108 L CB 45.400 - 109 A N 125.511 - 109 A HN 8.530 - 109 A CA 50.800 - 112 P CA 62.100 - 112 P CB 31.900 - 113 A N 122.811 - 113 A HN 8.190 - 113 A CA 52.100 - 113 A CB 19.500 - 114 H N 116.111 - 114 H HN 8.580 - 114 H CA 55.400 - 114 H CB 28.000 - 128 S N 116.811 - 128 S HN 8.370 - 128 S CA 58.600 - 128 S CB 63.600 - 129 A N 123.011 - 129 A HN 8.330 - 129 A CA 56.300 - 130 G N 111.311 - 130 G HN 8.420 - 130 G CA 45.500 - 131 I N 120.911 - 131 I HN 8.060 - 131 I CA 60.500 - 133 K CA 56.200 - 133 K CB 33.200 - 134 I N 124.211 - 134 I HN 8.240 - 134 I CA 61.000 - 134 I CB 38.700 - 135 L N 131.911 - 135 L HN 7.930 - 135 L CA 56.400 - -S2 -2 0.714866273612 Y -3 0.706542479155 Q -4 0.715257965433 L -5 0.728209836349 E -6 0.765793031213 K -7 0.793952225978 E -8 0.831835387888 P -9 0.832689314086 I -10 0.835154273646 V -11 0.817632768725 G -12 0.825326205844 A -13 0.825827338894 E -14 0.835976461902 T -15 0.860459091062 F -16 0.878108341895 Y -17 0.897725425273 V -18 0.875591209566 D -19 0.856241046402 G -20 0.830857486766 A -21 0.818167446049 A -22 0.810807424334 N -26 0.885867058581 K -27 0.877266532957 L -28 0.863833478522 G -29 0.863225064714 K -30 0.87993820618 A -31 0.899493295227 G -32 0.920071934409 Y -33 0.920834605815 V -34 0.915660475553 T -35 0.864848829343 N -36 0.816298637195 K -37 0.77598406641 G -38 0.755477719463 R -39 0.76672656419 Q -40 0.79316394642 K -41 0.846774062897 V -42 0.877468196911 V -43 0.880064572201 P -44 0.860362024798 L -45 0.836639586701 T -46 0.841372557273 N -47 0.868265687736 T -48 0.903829084131 T -49 0.920261649306 N -50 0.921971817484 Q -51 0.920226758606 K -53 0.900957115213 E -54 0.889908421521 L -55 0.893345128089 Q -56 0.900826169288 A -57 0.908121888391 I -58 0.891067947167 Y -59 0.866344192049 L -60 0.848088253208 A -61 0.849677882164 L -62 0.871083770064 Q -63 0.888568499234 D -64 0.900031392542 S -65 0.88852032444 G -66 0.879493701983 L -67 0.8735477863 E -68 0.873666677174 V -69 0.875585670163 N -70 0.875900309135 I -71 0.880240456724 V -75 0.842818864883 Q -76 0.829265372974 Y -77 0.826413909647 A -78 0.821434662643 L -79 0.819589583825 G -80 0.820816540361 I -81 0.826736013555 I -82 0.782512650988 Q -83 0.69011470106 A -84 0.646256825786 Q -85 0.622512202934 P -86 0.605517635588 D -87 0.459463996979 K -88 0.406917368248 S -89 0.454133393486 E -90 0.64087280453 S -91 0.841728412939 E -92 0.887307168084 L -93 0.9122992775 V -94 0.914432244194 N -95 0.915041714898 Q -96 0.917373571121 I -97 0.915314281746 I -98 0.90527988397 E -99 0.888304281777 Q -100 0.874332227569 L -101 0.870854732986 I -102 0.865486530318 K -103 0.86063226492 K -104 0.854042584968 E -105 0.854175383797 K -106 0.870252092832 V -107 0.882818128475 Y -108 0.892672447841 L -109 0.872772537776 A -112 0.683769906124 P -113 0.56022746114 A -114 0.487812163528 H -128 0.589365202056 S -129 0.748133280484 A -130 0.670235874643 G -131 0.613154669056 I -133 0.512992529118 K -134 0.468821042712 I -135 0.445299065455 L - -pH -4.50 diff --git a/train_model/shifts/4102.tab b/train_model/shifts/4102.tab deleted file mode 100644 index ef29b31..0000000 --- a/train_model/shifts/4102.tab +++ /dev/null @@ -1,1524 +0,0 @@ -REMARK 4 S HA 5.089 40.677 13.431 -REMARK 4 S HN 8.410 40.677 13.431 -REMARK 4 S CA 57.400 40.677 13.431 -REMARK 4 S CB 65.000 40.677 13.431 -REMARK 4 S C 174.175 40.677 13.431 -REMARK 4 S N 119.400 40.677 13.431 -REMARK 5 V HA 4.299 38.940 13.431 -REMARK 5 V HN 9.190 38.940 13.431 -REMARK 5 V CA 60.900 38.940 13.431 -REMARK 5 V CB 34.600 38.940 13.431 -REMARK 5 V C 175.075 38.940 13.431 -REMARK 5 V N 123.800 38.940 13.431 -REMARK 6 K HA 4.559 36.683 13.431 -REMARK 6 K HN 8.720 36.683 13.431 -REMARK 6 K CA 56.200 36.683 13.431 -REMARK 6 K CB 32.200 36.683 13.431 -REMARK 6 K C 177.375 36.683 13.431 -REMARK 6 K N 127.500 36.683 13.431 -REMARK 7 I HA 4.049 33.773 13.431 -REMARK 7 I HN 8.070 33.773 13.431 -REMARK 7 I CA 62.400 33.773 13.431 -REMARK 7 I CB 38.000 33.773 13.431 -REMARK 7 I C 175.375 33.773 13.431 -REMARK 7 I N 123.700 33.773 13.431 -REMARK 8 S HA 4.579 31.560 13.431 -REMARK 8 S HN 8.440 31.560 13.431 -REMARK 8 S CA 56.600 31.560 13.431 -REMARK 8 S CB 64.800 31.560 13.431 -REMARK 8 S N 116.100 31.560 13.431 -REMARK 9 D HA 4.339 31.977 13.431 -REMARK 9 D HN 8.930 31.977 13.431 -REMARK 9 D CA 57.400 31.977 13.431 -REMARK 9 D CB 40.400 31.977 13.431 -REMARK 9 D C 176.775 31.977 13.431 -REMARK 9 D N 118.200 31.977 13.431 -REMARK 10 D HA 4.619 26.550 13.431 -REMARK 10 D HN 8.280 26.550 13.431 -REMARK 10 D CA 53.400 26.550 13.431 -REMARK 10 D CB 42.300 26.550 13.431 -REMARK 10 D C 175.375 26.550 13.431 -REMARK 10 D N 113.200 26.550 13.431 -REMARK 18 D HA 4.759 24.037 13.431 -REMARK 18 D HN 8.690 24.037 13.431 -REMARK 18 D CA 57.700 24.037 13.431 -REMARK 18 D CB 40.400 24.037 13.431 -REMARK 18 D C 177.075 24.037 13.431 -REMARK 18 D N 117.700 24.037 13.431 -REMARK 227 E HA 3.989 26.017 13.431 -REMARK 227 E HN 8.390 26.017 13.431 -REMARK 227 E CA 59.200 26.017 13.431 -REMARK 227 E CB 29.300 26.017 13.431 -REMARK 227 E C 179.075 26.017 13.431 -REMARK 227 E N 120.600 26.017 13.431 -REMARK 228 S HA 4.309 29.753 13.431 -REMARK 228 S HN 8.040 29.753 13.431 -REMARK 228 S CA 60.500 29.753 13.431 -REMARK 228 S CB 63.500 29.753 13.431 -REMARK 228 S C 175.775 29.753 13.431 -REMARK 228 S N 115.000 29.753 13.431 -REMARK 229 T HA 4.329 34.190 13.431 -REMARK 229 T HN 7.510 34.190 13.431 -REMARK 229 T CA 62.300 34.190 13.431 -REMARK 229 T CB 69.800 34.190 13.431 -REMARK 229 T C 175.275 34.190 13.431 -REMARK 229 T N 112.500 34.190 13.431 -REMARK 230 S HA 4.489 40.050 13.431 -REMARK 230 S HN 7.710 40.050 13.431 -REMARK 230 S CA 58.600 40.050 13.431 -REMARK 230 S CB 63.700 40.050 13.431 -REMARK 230 S C 174.075 40.050 13.431 -REMARK 230 S N 118.400 40.050 13.431 - -DATA SEQUENCE AQKSVKISDD ISITQLSDKV YTYVSLAEIE GWGMVPSNGM IVINNHQAAL -DATA SEQUENCE LDTPINDAQT EMLVNWVTDS LHAKVTTFIP DHWHGDCLGG LGYLQRKGVQ -DATA SEQUENCE SYANQMTIDL AKEKGLPVPE HGFTDSLTVS LDGMPLQCYY LGGGHATDNI -DATA SEQUENCE VVWLPTENIL FGGCMLKDNQ ATSIGNISDA DVTAWPKTLD KVKAKFPSAR -DATA SEQUENCE YVVPGHGDYG GTELIEHTKQ IVNQYIESTS KP - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 Q HA 4.419 - 2 Q CA 55.500 - 2 Q CB 29.700 - 2 Q C 176.075 - 3 K HA 4.399 - 3 K HN 8.620 - 3 K CA 56.600 - 3 K CB 33.200 - 3 K C 176.375 - 3 K N 123.800 - 11 I HA 5.279 - 11 I HN 7.210 - 11 I CA 60.900 - 11 I CB 40.500 - 11 I C 174.775 - 11 I N 119.300 - 12 S HA 5.299 - 12 S HN 8.740 - 12 S CA 56.600 - 12 S CB 66.400 - 12 S C 172.975 - 12 S N 122.700 - 13 I HA 4.999 - 13 I HN 9.280 - 13 I CA 60.000 - 13 I CB 41.600 - 13 I C 175.075 - 13 I N 122.500 - 14 T HA 4.809 - 14 T HN 9.360 - 14 T CA 62.000 - 14 T CB 71.400 - 14 T C 173.275 - 14 T N 123.800 - 15 Q HA 3.899 - 15 Q HN 9.140 - 15 Q CA 56.800 - 15 Q CB 29.100 - 15 Q C 175.075 - 15 Q N 130.400 - 16 L HA 4.189 - 16 L HN 8.720 - 16 L CA 56.200 - 16 L CB 43.000 - 16 L C 176.675 - 16 L N 127.500 - 17 S HA 4.709 - 17 S HN 8.500 - 17 S CA 56.500 - 17 S CB 65.700 - 17 S C 173.775 - 17 S N 116.200 - 19 K HA 4.639 - 19 K HN 7.590 - 19 K CA 56.000 - 19 K CB 35.400 - 19 K C 174.975 - 19 K N 114.600 - 20 V HA 4.979 - 20 V HN 7.050 - 20 V CA 61.800 - 20 V CB 33.800 - 20 V C 173.575 - 20 V N 116.800 - 21 Y HA 5.169 - 21 Y HN 9.610 - 21 Y CA 55.500 - 21 Y CB 41.400 - 21 Y C 175.875 - 21 Y N 127.000 - 22 T HA 5.419 - 22 T HN 9.600 - 22 T CA 58.900 - 22 T CB 71.300 - 22 T C 171.675 - 22 T N 116.400 - 23 Y HA 5.899 - 23 Y HN 8.100 - 23 Y CA 55.000 - 23 Y CB 42.900 - 23 Y C 172.975 - 23 Y N 125.200 - 24 V HA 4.959 - 24 V HN 8.930 - 24 V CA 60.700 - 24 V CB 34.300 - 24 V C 175.975 - 24 V N 121.700 - 25 S HA 5.639 - 25 S HN 9.840 - 25 S CA 55.500 - 25 S CB 65.900 - 25 S C 174.575 - 25 S N 123.300 - 26 L HA 4.859 - 26 L HN 9.050 - 26 L CA 54.500 - 26 L CB 43.900 - 26 L C 176.375 - 26 L N 128.000 - 27 A HA 4.459 - 27 A HN 8.130 - 27 A CA 51.700 - 27 A CB 22.700 - 27 A C 175.575 - 27 A N 125.500 - 28 E HA 4.609 - 28 E HN 8.570 - 28 E CA 56.200 - 28 E CB 29.900 - 28 E C 176.375 - 28 E N 123.000 - 29 I HA 4.289 - 29 I HN 8.620 - 29 I CA 60.000 - 29 I CB 39.100 - 29 I C 176.375 - 29 I N 128.100 - 30 E HA 4.029 - 30 E HN 9.010 - 30 E CA 58.900 - 30 E CB 29.100 - 30 E C 177.475 - 30 E N 130.900 - 31 G HA2 3.900 - 31 G HA3 3.900 - 31 G HN 8.950 - 31 G CA 45.100 - 31 G C 174.575 - 31 G N 115.900 - 32 W HA 4.709 - 32 W HN 8.540 - 32 W CA 57.000 - 32 W CB 31.400 - 32 W C 176.275 - 32 W N 120.900 - 33 G HA2 4.070 - 33 G HA3 4.070 - 33 G HN 8.370 - 33 G CA 44.700 - 33 G C 173.075 - 33 G N 110.000 - 34 M HA 4.659 - 34 M HN 8.500 - 34 M CA 54.500 - 34 M CB 30.900 - 34 M C 176.675 - 34 M N 121.900 - 35 V HA 4.659 - 35 V HN 9.090 - 35 V CA 59.300 - 35 V C 174.875 - 35 V N 129.500 - 36 P HA 5.219 - 36 P CA 61.700 - 36 P CB 31.700 - 36 P C 177.675 - 37 S HA 4.679 - 37 S HN 9.390 - 37 S CA 59.000 - 37 S CB 65.400 - 37 S C 171.775 - 37 S N 121.700 - 38 N HA 5.739 - 38 N HN 7.830 - 38 N CA 50.900 - 38 N CB 41.200 - 38 N C 175.875 - 38 N N 119.700 - 39 G HN 6.510 - 39 G CA 45.400 - 39 G C 173.775 - 39 G N 103.100 - 40 M HA 5.739 - 40 M HN 9.350 - 40 M CA 53.400 - 40 M CB 36.100 - 40 M C 173.975 - 40 M N 119.600 - 41 I HA 5.069 - 41 I HN 9.160 - 41 I CA 60.300 - 41 I CB 41.800 - 41 I C 174.175 - 41 I N 122.900 - 42 V HA 5.079 - 42 V HN 9.110 - 42 V CA 60.200 - 42 V CB 34.200 - 42 V C 174.875 - 42 V N 129.300 - 43 I HA 5.169 - 43 I HN 9.370 - 43 I CA 59.000 - 43 I CB 40.500 - 43 I C 175.175 - 43 I N 125.300 - 44 N HA 4.789 - 44 N HN 8.810 - 44 N CA 53.500 - 44 N CB 39.400 - 44 N C 174.375 - 44 N N 120.500 - 45 N HA 3.699 - 45 N HN 9.060 - 45 N CA 54.000 - 45 N CB 36.500 - 45 N C 175.375 - 45 N N 125.900 - 46 H HA 4.019 - 46 H HN 8.920 - 46 H CA 58.200 - 46 H CB 26.900 - 46 H C 174.175 - 46 H N 109.200 - 47 Q HA 5.159 - 47 Q HN 8.270 - 47 Q CA 54.800 - 47 Q CB 31.500 - 47 Q C 173.575 - 47 Q N 122.000 - 48 A HA 5.979 - 48 A HN 9.050 - 48 A CA 49.000 - 48 A CB 23.200 - 48 A C 176.075 - 48 A N 122.400 - 49 A HA 5.539 - 49 A HN 9.690 - 49 A CA 48.900 - 49 A CB 22.100 - 49 A C 175.675 - 49 A N 122.900 - 50 L HA 5.189 - 50 L HN 8.760 - 50 L CA 53.300 - 50 L CB 45.300 - 50 L C 174.075 - 50 L N 123.500 - 51 L HA 5.099 - 51 L HN 9.250 - 51 L CA 54.500 - 51 L CB 39.000 - 51 L C 176.575 - 51 L N 128.100 - 52 D HA 4.799 - 52 D HN 7.330 - 52 D CA 58.300 - 52 D CB 40.300 - 52 D C 178.675 - 52 D N 112.300 - 53 T HA 4.659 - 53 T HN 8.220 - 53 T CA 59.500 - 53 T C 174.475 - 53 T N 112.800 - 54 P HA 4.359 - 54 P CA 62.200 - 54 P CB 34.700 - 54 P C 175.675 - 55 I HA 4.499 - 55 I HN 7.940 - 55 I CA 61.400 - 55 I CB 39.500 - 55 I C 174.875 - 55 I N 112.200 - 56 N HA 4.809 - 56 N HN 6.770 - 56 N CA 50.700 - 56 N CB 41.100 - 56 N C 177.075 - 56 N N 111.900 - 57 D HA 4.259 - 57 D HN 9.100 - 57 D CA 57.500 - 57 D CB 40.900 - 57 D C 178.075 - 57 D N 123.100 - 58 A HA 3.979 - 58 A HN 8.330 - 58 A CA 55.700 - 58 A CB 17.800 - 58 A C 181.675 - 58 A N 126.200 - 59 Q HA 3.989 - 59 Q HN 8.970 - 59 Q CA 58.800 - 59 Q CB 29.900 - 59 Q C 178.775 - 59 Q N 117.800 - 60 T HA 3.369 - 60 T HN 7.360 - 60 T CA 68.300 - 60 T CB 68.300 - 60 T C 174.875 - 60 T N 116.700 - 61 E HA 3.239 - 61 E HN 8.240 - 61 E CA 59.400 - 61 E C 177.475 - 61 E N 123.900 - 62 M HA 4.039 - 62 M HN 7.340 - 62 M CA 58.800 - 62 M CB 31.900 - 62 M C 179.275 - 62 M N 118.000 - 63 L HA 3.909 - 63 L HN 7.670 - 63 L CA 58.000 - 63 L CB 42.900 - 63 L C 178.275 - 63 L N 120.500 - 64 V HA 3.409 - 64 V HN 8.840 - 64 V CA 67.400 - 64 V CB 30.800 - 64 V C 178.975 - 64 V N 120.000 - 65 N HA 4.479 - 65 N HN 8.960 - 65 N CA 55.600 - 65 N CB 37.000 - 65 N C 176.975 - 65 N N 121.000 - 66 W HA 4.209 - 66 W HN 7.830 - 66 W CA 62.600 - 66 W CB 28.100 - 66 W C 178.675 - 66 W N 122.800 - 67 V HA 2.859 - 67 V HN 8.470 - 67 V CA 66.700 - 67 V CB 31.200 - 67 V C 178.475 - 67 V N 121.700 - 68 T HA 4.289 - 68 T HN 8.230 - 68 T CA 65.900 - 68 T CB 69.300 - 68 T C 177.175 - 68 T N 116.000 - 69 D HA 4.309 - 69 D HN 8.500 - 69 D CA 56.800 - 69 D CB 41.000 - 69 D C 177.675 - 69 D N 121.100 - 70 S HA 4.129 - 70 S HN 8.570 - 70 S CA 60.100 - 70 S CB 63.000 - 70 S C 175.375 - 70 S N 113.500 - 71 L HA 4.169 - 71 L HN 6.610 - 71 L CA 53.600 - 71 L C 176.975 - 71 L N 116.000 - 72 H HA 4.439 - 72 H HN 6.790 - 72 H CA 55.500 - 72 H CB 25.700 - 72 H C 173.775 - 72 H N 113.800 - 73 A HA 4.859 - 73 A HN 7.360 - 73 A CA 49.600 - 73 A CB 22.200 - 73 A C 174.675 - 73 A N 120.300 - 74 K HA 4.559 - 74 K HN 7.680 - 74 K CA 53.900 - 74 K CB 34.600 - 74 K C 176.875 - 74 K N 120.200 - 75 V HA 4.359 - 75 V HN 9.000 - 75 V CA 62.800 - 75 V CB 30.400 - 75 V C 176.075 - 75 V N 127.600 - 76 T HA 4.819 - 76 T HN 9.240 - 76 T CA 61.300 - 76 T CB 70.800 - 76 T C 176.675 - 76 T N 118.200 - 77 T HA 5.359 - 77 T HN 7.740 - 77 T CA 63.400 - 77 T CB 73.200 - 77 T C 171.975 - 77 T N 121.200 - 78 F HA 5.989 - 78 F HN 9.200 - 78 F CA 56.200 - 78 F CB 43.300 - 78 F C 173.375 - 78 F N 128.000 - 79 I HA 5.219 - 79 I HN 7.530 - 79 I CA 57.500 - 79 I C 175.075 - 79 I N 127.300 - 80 P HA 5.069 - 80 P CA 60.400 - 80 P C 177.275 - 81 D HA 4.409 - 81 D HN 10.090 - 81 D CA 58.400 - 81 D CB 42.000 - 81 D C 174.775 - 81 D N 120.400 - 82 H HA 4.609 - 82 H HN 7.650 - 82 H CA 56.400 - 82 H C 176.175 - 82 H N 106.900 - 83 W CA 58.400 - 83 W CB 28.400 - 83 W C 174.075 - 84 H HA 4.159 - 84 H HN 5.530 - 84 H CA 54.300 - 84 H CB 33.200 - 84 H C 177.975 - 84 H N 114.300 - 85 G HN 9.180 - 85 G CA 48.000 - 85 G C 173.975 - 85 G N 111.000 - 86 D HA 4.379 - 86 D HN 8.970 - 86 D CA 53.500 - 86 D CB 36.900 - 86 D C 171.775 - 86 D N 112.500 - 87 C HA 4.509 - 87 C HN 7.870 - 87 C CA 59.300 - 87 C CB 31.700 - 87 C C 177.075 - 87 C N 113.900 - 88 L HA 4.749 - 88 L HN 7.500 - 88 L CA 61.000 - 88 L CB 41.600 - 88 L C 177.775 - 88 L N 112.400 - 89 G HN 8.270 - 89 G CA 47.800 - 89 G C 175.275 - 89 G N 114.000 - 90 G HA2 4.440 - 90 G HA3 4.440 - 90 G HN 8.650 - 90 G CA 43.800 - 90 G C 175.775 - 90 G N 108.300 - 91 L HA 4.749 - 91 L HN 7.950 - 91 L CA 56.900 - 91 L CB 41.700 - 91 L C 177.275 - 91 L N 121.700 - 92 G HN 9.320 - 92 G CA 47.000 - 92 G C 176.675 - 92 G N 109.500 - 93 Y HA 3.879 - 93 Y HN 7.360 - 93 Y CA 61.700 - 93 Y CB 37.500 - 93 Y C 176.975 - 93 Y N 123.000 - 94 L HA 3.439 - 94 L HN 7.240 - 94 L CA 57.100 - 94 L CB 40.100 - 94 L C 179.675 - 94 L N 116.400 - 95 Q HA 3.979 - 95 Q HN 8.690 - 95 Q CA 59.300 - 95 Q CB 27.300 - 95 Q C 180.575 - 95 Q N 119.000 - 96 R HA 4.069 - 96 R HN 7.760 - 96 R CA 59.000 - 96 R CB 29.500 - 96 R C 178.375 - 96 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0.846455155642 H -207 0.863424972688 G -208 0.866089586474 D -209 0.868131155129 Y -210 0.864911636916 G -211 0.880143402455 G -212 0.893298874322 T -213 0.899577735015 E -214 0.8975696705 L -215 0.89787932397 I -216 0.898950734451 E -217 0.902369063078 H -218 0.904795696231 T -219 0.910787891757 K -220 0.913514008227 Q -221 0.915122954229 I -222 0.910152806228 V -223 0.896468003573 N -224 0.883464763359 Q -225 0.876498430846 Y -226 0.884069402848 I -231 0.630851589343 K - -pH -7.00 diff --git a/train_model/shifts/4106.tab b/train_model/shifts/4106.tab deleted file mode 100644 index 0af0f27..0000000 --- a/train_model/shifts/4106.tab +++ /dev/null @@ -1,1332 +0,0 @@ -REMARK 3 S HN 8.150 69.137 39.896 -REMARK 3 S CA 56.988 69.137 39.896 -REMARK 3 S HA 4.280 69.137 39.896 -REMARK 3 S CB 66.120 69.137 39.896 -REMARK 14 G HN 8.184 66.893 39.896 -REMARK 14 G CA 45.575 66.893 39.896 -REMARK 14 G HA2 3.775 66.893 39.896 -REMARK 14 G HA3 3.866 66.893 39.896 -REMARK 20 K HN 7.929 69.303 39.896 -REMARK 20 K CA 55.454 69.303 39.896 -REMARK 20 K HA 4.533 69.303 39.896 -REMARK 20 K CB 34.271 69.303 39.896 -REMARK 20 K CG 24.920 69.303 39.896 -REMARK 21 E HN 8.650 82.467 39.896 -REMARK 21 E CA 55.390 82.467 39.896 -REMARK 21 E HA 4.493 82.467 39.896 -REMARK 21 E CB 31.652 82.467 39.896 -REMARK 21 E CG 36.610 82.467 39.896 -REMARK 22 D HN 8.626 75.207 39.896 -REMARK 22 D CA 54.113 75.207 39.896 -REMARK 22 D HA 4.598 75.207 39.896 -REMARK 22 D CB 41.510 75.207 39.896 -REMARK 149 L HN 8.495 64.840 39.896 -REMARK 149 L CA 56.002 64.840 39.896 -REMARK 149 L HA 4.173 64.840 39.896 -REMARK 149 L CB 41.207 64.840 39.896 -REMARK 149 L CG 27.370 64.840 39.896 -REMARK 150 S HN 8.524 67.457 39.896 -REMARK 150 S CA 60.451 67.457 39.896 -REMARK 150 S HA 4.458 67.457 39.896 -REMARK 150 S CB 63.771 67.457 39.896 -REMARK 151 A HN 7.380 68.360 39.896 -REMARK 151 A CA 51.543 68.360 39.896 -REMARK 151 A HA 4.487 68.360 39.896 -REMARK 151 A CB 19.046 68.360 39.896 -REMARK 152 I HN 6.849 73.147 39.896 -REMARK 152 I CA 62.732 73.147 39.896 -REMARK 152 I HA 3.905 73.147 39.896 -REMARK 152 I CB 38.550 73.147 39.896 -REMARK 153 Q HN 8.661 77.193 39.896 -REMARK 153 Q CA 56.274 77.193 39.896 -REMARK 153 Q HA 4.419 77.193 39.896 -REMARK 153 Q CB 30.564 77.193 39.896 -REMARK 153 Q CG 33.690 77.193 39.896 -REMARK 154 D HN 7.431 71.470 39.896 -REMARK 154 D CA 52.816 71.470 39.896 -REMARK 154 D HA 4.901 71.470 39.896 -REMARK 154 D CB 43.553 71.470 39.896 -REMARK 173 L HN 8.348 65.697 39.896 -REMARK 173 L CA 57.077 65.697 39.896 -REMARK 173 L HA 4.022 65.697 39.896 -REMARK 173 L CB 41.049 65.697 39.896 -REMARK 173 L CG 29.200 65.697 39.896 -REMARK 174 K HN 7.887 68.377 39.896 -REMARK 174 K CA 57.292 68.377 39.896 -REMARK 174 K HA 4.274 68.377 39.896 -REMARK 174 K CB 31.964 68.377 39.896 -REMARK 174 K CG 25.390 68.377 39.896 -REMARK 198 E HN 7.797 67.863 39.896 -REMARK 198 E CA 57.344 67.863 39.896 -REMARK 198 E HA 3.862 67.863 39.896 -REMARK 198 E CB 26.817 67.863 39.896 -REMARK 198 E CG 32.140 67.863 39.896 -REMARK 199 L HN 8.105 67.627 39.896 -REMARK 199 L CA 51.101 67.627 39.896 -REMARK 199 L HA 4.888 67.627 39.896 -REMARK 199 L CB 44.947 67.627 39.896 -REMARK 199 L CG 33.170 67.627 39.896 -REMARK 230 N HN 10.041 70.233 39.896 -REMARK 230 N CA 54.873 70.233 39.896 -REMARK 230 N HA 4.903 70.233 39.896 -REMARK 230 N CB 38.685 70.233 39.896 -REMARK 231 P HA 4.772 78.380 39.896 -REMARK 231 P CB 32.873 78.380 39.896 -REMARK 232 T HN 7.746 76.457 39.896 -REMARK 232 T CA 60.718 76.457 39.896 -REMARK 232 T HA 4.373 76.457 39.896 -REMARK 232 T CB 70.707 76.457 39.896 -REMARK 233 N HN 8.854 66.773 39.896 -REMARK 233 N CA 56.704 66.773 39.896 -REMARK 233 N HA 4.289 66.773 39.896 -REMARK 233 N CB 37.684 66.773 39.896 -REMARK 237 D HN 8.254 64.617 39.896 -REMARK 237 D CA 57.789 64.617 39.896 -REMARK 237 D HA 4.336 64.617 39.896 -REMARK 237 D CB 40.231 64.617 39.896 -REMARK 238 K HN 7.689 65.880 39.896 -REMARK 238 K CA 59.367 65.880 39.896 -REMARK 238 K HA 4.136 65.880 39.896 -REMARK 238 K CB 32.310 65.880 39.896 -REMARK 238 K CG 25.180 65.880 39.896 -REMARK 239 M HN 8.469 69.137 39.896 -REMARK 239 M CA 55.414 69.137 39.896 -REMARK 239 M HA 4.823 69.137 39.896 -REMARK 239 M CB 31.519 69.137 39.896 -REMARK 240 R HN 9.038 80.003 39.896 -REMARK 240 R CA 59.043 80.003 39.896 -REMARK 240 R HA 4.157 80.003 39.896 -REMARK 240 R CB 29.461 80.003 39.896 -REMARK 240 R CG 27.360 80.003 39.896 -REMARK 241 A HN 7.428 83.290 39.896 -REMARK 241 A CA 55.008 83.290 39.896 -REMARK 241 A HA 4.334 83.290 39.896 -REMARK 241 A CB 17.575 83.290 39.896 -REMARK 242 V N 120.433 83.913 39.896 -REMARK 242 V CA 66.301 83.913 39.896 -REMARK 242 V CB 31.602 83.913 39.896 -REMARK 242 V HA 3.802 83.913 39.896 -REMARK 243 Q N 119.825 70.550 39.896 -REMARK 243 Q CA 59.626 70.550 39.896 -REMARK 243 Q HA 3.963 70.550 39.896 -REMARK 243 Q CB 28.925 70.550 39.896 -REMARK 243 Q CG 34.150 70.550 39.896 -REMARK 244 E HN 8.067 70.500 39.896 -REMARK 244 E CA 59.202 70.500 39.896 -REMARK 244 E HA 4.147 70.500 39.896 -REMARK 244 E CB 29.515 70.500 39.896 -REMARK 244 E CG 36.560 70.500 39.896 -REMARK 245 Q HN 7.935 83.160 39.896 -REMARK 245 Q CA 58.852 83.160 39.896 -REMARK 245 Q HA 4.190 83.160 39.896 -REMARK 245 Q CB 28.225 83.160 39.896 -REMARK 245 Q CG 33.710 83.160 39.896 -REMARK 246 V HN 8.417 91.240 39.896 -REMARK 246 V CA 65.511 91.240 39.896 -REMARK 246 V HA 3.865 91.240 39.896 -REMARK 246 V CB 31.800 91.240 39.896 -REMARK 247 A HN 8.126 96.127 39.896 -REMARK 247 A CA 54.743 96.127 39.896 -REMARK 247 A HA 4.253 96.127 39.896 -REMARK 247 A CB 18.239 96.127 39.896 -REMARK 248 S HN 8.145 95.777 39.896 -REMARK 248 S CA 60.896 95.777 39.896 -REMARK 248 S HA 4.370 95.777 39.896 -REMARK 248 S CB 63.080 95.777 39.896 -REMARK 249 E HN 8.095 96.650 39.896 -REMARK 249 E CA 58.517 96.650 39.896 -REMARK 249 E HA 4.230 96.650 39.896 -REMARK 249 E CB 29.558 96.650 39.896 -REMARK 249 E CG 36.700 96.650 39.896 - -DATA SEQUENCE MISGILASPG IAFGKALLLK EDEIVIDRKK ISADQVDQEV ERFLSGRAKA -DATA SEQUENCE SAQLETIKTK AGETFGEEKE AIFEGHIMLL EDEELEQEII ALIKDKHMTA -DATA SEQUENCE DAAAHEVIEG QASALEELDD EYLKERAADV RDIGKRLLRN ILGLKIIDLS -DATA SEQUENCE AIQDEVILVA ADLTPSETAQ LNLKKVLGFI TDAGGRTSHT SIMARSLELP -DATA SEQUENCE AIVGTGSVTS QVKNDDYLIL DAVNNQVYVN PTNEVIDKMR AVQEQVASEK -DATA SEQUENCE AELAKLKDR - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M CB 33.301 - 1 M HA 4.173 - 2 I HN 8.569 - 2 I CA 61.525 - 2 I HA 4.331 - 2 I CB 40.249 - 4 G HN 8.627 - 4 G CA 45.970 - 4 G HA2 4.208 - 4 G HA3 3.305 - 5 I HN 9.498 - 5 I CA 59.809 - 5 I HA 4.172 - 5 I CB 39.595 - 6 L HN 8.714 - 6 L CA 55.467 - 6 L HA 4.083 - 6 L CB 41.186 - 6 L CG 27.015 - 7 A HN 7.938 - 7 A CA 53.176 - 7 A HA 4.282 - 7 A CB 21.570 - 8 S HN 7.566 - 8 S CA 53.801 - 8 S HA 4.889 - 8 S CB 67.265 - 9 P HA 5.036 - 9 P CB 33.898 - 10 G HN 6.345 - 10 G CA 43.107 - 10 G HA3 3.611 - 11 I HN 8.518 - 11 I CA 59.607 - 11 I HA 5.424 - 11 I CB 41.783 - 12 A HN 8.500 - 12 A CA 50.301 - 12 A HA 5.020 - 12 A CB 24.011 - 13 F HN 8.536 - 13 F CA 55.180 - 13 F HA 5.115 - 13 F CB 41.017 - 15 K HN 8.374 - 15 K CA 55.452 - 15 K HA 4.771 - 15 K CB 34.866 - 15 K CG 25.415 - 16 A HN 8.919 - 16 A CA 51.524 - 16 A HA 4.639 - 16 A CB 20.824 - 17 L HN 8.557 - 17 L CA 54.457 - 17 L HA 4.826 - 17 L CB 44.397 - 17 L CG 28.015 - 18 L HN 8.831 - 18 L CA 53.416 - 18 L HA 4.972 - 18 L CB 43.833 - 18 L CG 28.315 - 19 L HN 8.920 - 19 L CA 53.632 - 19 L HA 4.523 - 19 L CB 42.040 - 19 L CG 27.075 - 23 E HN 8.499 - 23 E CA 56.607 - 23 E HA 4.126 - 23 E CB 30.546 - 23 E CG 36.030 - 24 I HN 8.325 - 24 I CA 62.010 - 24 I HA 3.754 - 24 I CB 39.239 - 25 V HN 8.103 - 25 V CA 62.069 - 25 V HA 4.060 - 25 V CB 32.857 - 26 I HN 7.866 - 26 I CA 58.453 - 26 I HA 4.362 - 26 I CB 38.402 - 27 D HN 9.427 - 27 D CA 53.592 - 27 D HA 4.613 - 27 D CB 41.537 - 28 R HN 8.222 - 28 R CA 55.303 - 28 R HA 4.370 - 28 R CB 29.814 - 28 R CG 27.735 - 29 K HN 8.083 - 29 K CA 57.001 - 29 K HA 4.243 - 29 K CB 32.601 - 29 K CG 24.169 - 30 K HN 8.246 - 30 K CA 54.980 - 30 K HA 4.919 - 30 K CB 33.159 - 30 K CG 24.875 - 31 I HN 8.285 - 31 I CA 60.485 - 31 I HA 4.426 - 31 I CB 39.411 - 32 S HN 8.132 - 32 S CA 56.669 - 32 S HA 4.507 - 32 S CB 64.817 - 33 A HN 8.731 - 33 A CA 55.287 - 33 A HA 3.813 - 33 A CB 18.675 - 34 D HN 8.236 - 34 D CA 54.927 - 34 D HA 4.552 - 34 D CB 40.006 - 35 Q HN 7.714 - 35 Q CA 55.480 - 35 Q HA 4.552 - 35 Q CB 30.965 - 35 Q CG 34.805 - 36 V HN 7.119 - 36 V CA 67.077 - 36 V HA 3.404 - 36 V CB 32.810 - 37 D HN 8.525 - 37 D CA 57.905 - 37 D HA 4.380 - 37 D CB 39.436 - 38 Q HN 8.104 - 38 Q CA 58.620 - 38 Q HA 4.183 - 38 Q CB 28.812 - 38 Q CG 34.425 - 39 E HN 8.150 - 39 E CA 59.123 - 39 E HA 4.240 - 39 E CB 30.000 - 40 V HN 8.748 - 40 V CA 68.421 - 40 V HA 3.690 - 40 V CB 32.095 - 41 E HN 7.909 - 41 E CA 59.649 - 41 E HA 4.104 - 41 E CB 29.112 - 41 E CG 35.992 - 42 R HN 8.201 - 42 R CA 59.897 - 42 R HA 4.145 - 42 R CB 31.356 - 43 F HN 8.016 - 43 F CA 59.827 - 43 F HA 4.443 - 43 F CB 38.020 - 44 L HN 8.562 - 44 L CA 58.004 - 44 L HA 3.315 - 44 L CB 41.567 - 45 S HN 9.010 - 45 S CA 61.154 - 45 S HA 4.286 - 45 S CB 62.822 - 46 G HN 7.944 - 46 G CA 46.394 - 46 G HA3 3.682 - 46 G HA2 3.453 - 47 R HN 8.710 - 47 R CA 60.079 - 47 R HA 3.714 - 47 R CB 30.325 - 48 A HN 7.903 - 48 A CA 55.100 - 48 A HA 4.189 - 48 A CB 18.081 - 49 K HN 7.759 - 49 K CA 59.635 - 49 K HA 4.069 - 49 K CB 33.458 - 49 K CG 24.474 - 50 A HN 8.043 - 50 A CA 54.737 - 50 A HA 3.958 - 50 A CB 18.580 - 51 S HN 8.804 - 51 S CA 62.526 - 51 S HA 3.985 - 51 S CB 59.001 - 52 A HN 7.789 - 52 A CA 55.075 - 52 A HA 4.218 - 52 A CB 18.190 - 53 Q HN 7.958 - 53 Q CA 58.568 - 53 Q HA 4.070 - 53 Q CB 30.125 - 54 L N 119.640 - 54 L CA 58.001 - 54 L HA 4.136 - 54 L CB 43.258 - 55 E HN 8.494 - 55 E CA 59.757 - 55 E HA 4.020 - 55 E CB 29.023 - 55 E CG 35.295 - 56 T HN 7.671 - 56 T CA 66.461 - 56 T HA 4.034 - 56 T CB 68.722 - 57 I HN 7.881 - 57 I CA 65.624 - 57 I HA 3.354 - 57 I CB 38.697 - 58 K HN 8.562 - 58 K CA 60.135 - 58 K HA 3.712 - 58 K CB 32.880 - 58 K CG 24.475 - 59 T HN 7.763 - 59 T CA 65.919 - 59 T HA 4.009 - 59 T CB 69.006 - 60 K HN 7.926 - 60 K CA 58.504 - 60 K HA 4.166 - 60 K CB 32.065 - 60 K CG 24.804 - 61 A HN 8.851 - 61 A CA 54.978 - 61 A HA 4.355 - 61 A CB 18.740 - 62 G HN 8.268 - 62 G CA 46.121 - 62 G HA2 4.071 - 63 E HN 7.768 - 63 E CA 58.467 - 63 E HA 4.168 - 63 E CB 30.408 - 63 E CG 36.182 - 64 T HN 7.992 - 64 T CA 64.673 - 64 T HA 4.002 - 64 T CB 69.820 - 65 F HN 8.585 - 65 F CA 58.108 - 65 F HA 4.841 - 65 F CB 41.056 - 66 G HN 7.853 - 66 G CA 44.150 - 66 G HA3 4.602 - 66 G HA2 4.050 - 67 E HN 8.670 - 67 E CA 59.379 - 67 E HA 4.173 - 67 E CB 30.075 - 67 E CG 36.147 - 68 E HN 8.982 - 68 E CA 59.249 - 68 E HA 4.176 - 68 E CB 29.214 - 68 E CG 36.535 - 69 K HN 7.691 - 69 K CA 56.973 - 69 K HA 4.172 - 69 K CB 32.468 - 69 K CG 25.605 - 70 E HN 7.799 - 70 E CA 60.229 - 70 E HA 4.025 - 70 E CB 29.790 - 70 E CG 35.935 - 71 A HN 7.671 - 71 A CA 54.502 - 71 A HA 4.172 - 71 A CB 18.567 - 72 I HN 7.274 - 72 I CA 63.975 - 72 I HA 3.520 - 72 I CB 37.817 - 73 F HN 6.870 - 73 F CA 61.094 - 73 F HA 3.981 - 73 F CB 38.761 - 74 E HN 8.255 - 74 E CA 59.513 - 74 E HA 4.163 - 74 E CB 29.467 - 74 E CG 35.651 - 75 G HN 7.806 - 75 G CA 46.393 - 75 G HA3 3.920 - 76 H HN 7.722 - 76 H CA 58.402 - 76 H HA 4.450 - 76 H CB 31.838 - 77 I HN 7.976 - 77 I CA 66.133 - 77 I HA 3.578 - 77 I CB 38.899 - 78 M HN 7.863 - 78 M CA 58.647 - 78 M HA 4.149 - 78 M CB 32.864 - 78 M CG 30.985 - 79 L HN 7.679 - 79 L CA 57.956 - 79 L HA 4.197 - 79 L CB 42.942 - 79 L CG 27.115 - 80 L HN 7.888 - 80 L CA 57.214 - 80 L HA 3.976 - 80 L CB 42.783 - 80 L CG 27.135 - 81 E HN 7.914 - 81 E CA 56.100 - 81 E HA 4.145 - 81 E CB 29.045 - 81 E CG 36.355 - 82 D HN 7.124 - 82 D CA 55.675 - 82 D HA 4.443 - 82 D CB 43.772 - 83 E HN 9.020 - 83 E CA 59.491 - 83 E HA 4.172 - 83 E CB 30.191 - 83 E CG 36.455 - 84 E HN 8.398 - 84 E CA 59.356 - 84 E HA 4.147 - 84 E CB 28.754 - 84 E CG 36.139 - 85 L HN 7.750 - 85 L CA 58.479 - 85 L HA 3.975 - 85 L CB 42.405 - 85 L CG 27.105 - 86 E HN 7.538 - 86 E CA 59.813 - 86 E HA 3.930 - 86 E CB 30.554 - 86 E CG 35.945 - 87 Q HN 8.127 - 87 Q CA 58.728 - 87 Q HA 3.967 - 87 Q CB 28.490 - 87 Q CG 34.114 - 88 E HN 8.252 - 88 E CA 59.278 - 88 E HA 4.056 - 88 E CB 29.675 - 88 E CG 35.515 - 89 I HN 7.911 - 89 I CA 66.339 - 89 I HA 3.363 - 89 I CB 38.068 - 90 I HN 8.170 - 90 I CA 66.284 - 90 I HA 3.522 - 90 I CB 38.041 - 91 A HN 8.023 - 91 A CA 55.381 - 91 A HA 4.130 - 91 A CB 18.325 - 92 L HN 7.363 - 92 L CA 58.060 - 92 L HA 4.027 - 92 L CB 41.909 - 93 I HN 7.532 - 93 I CA 65.176 - 93 I HA 4.230 - 93 I CB 39.962 - 94 K HN 8.567 - 94 K CA 60.222 - 94 K HA 4.043 - 94 K CB 33.759 - 94 K CG 25.653 - 95 D HN 8.937 - 95 D CA 55.655 - 95 D HA 4.690 - 95 D CB 41.007 - 96 K HN 7.182 - 96 K CA 55.236 - 96 K HA 4.474 - 96 K CB 32.909 - 96 K CG 25.864 - 97 H HN 7.337 - 97 H CA 55.442 - 97 H HA 4.597 - 97 H CB 25.611 - 98 M HN 7.302 - 98 M CA 55.448 - 98 M HA 4.586 - 98 M CB 36.269 - 98 M CG 33.008 - 99 T HN 8.361 - 99 T CA 60.903 - 99 T HA 4.053 - 99 T CB 71.709 - 100 A HN 10.521 - 100 A CA 55.555 - 100 A HA 3.959 - 100 A CB 20.081 - 101 D HN 9.398 - 101 D CA 55.550 - 101 D HA 4.223 - 101 D CB 39.956 - 102 A HN 7.542 - 102 A CA 55.738 - 102 A HA 4.015 - 102 A CB 18.534 - 103 A HN 8.915 - 103 A CA 54.623 - 103 A HA 4.109 - 103 A CB 21.185 - 104 A HN 8.298 - 104 A CA 54.950 - 104 A HA 3.851 - 104 A CB 18.007 - 105 H HN 8.249 - 105 H CA 60.464 - 105 H HA 4.107 - 105 H CB 30.388 - 106 E HN 8.089 - 106 E CA 59.547 - 106 E HA 3.809 - 106 E CB 29.475 - 106 E CG 35.755 - 107 V HN 7.880 - 107 V CA 66.550 - 107 V HA 3.700 - 107 V CB 32.410 - 108 I HN 8.359 - 108 I CA 63.822 - 108 I HA 3.549 - 108 I CB 36.840 - 109 E HN 8.284 - 109 E CA 58.637 - 109 E HA 3.992 - 109 E CB 28.521 - 109 E CG 35.709 - 110 G HN 7.864 - 110 G CA 46.310 - 110 G HA2 3.776 - 110 G HA3 3.894 - 111 Q HN 8.121 - 111 Q CA 58.789 - 111 Q HA 4.123 - 111 Q CB 28.563 - 111 Q CG 34.067 - 112 A HN 8.486 - 112 A CA 55.780 - 112 A HA 3.980 - 112 A CB 18.769 - 113 S HN 8.418 - 113 S CA 61.708 - 113 S HA 4.258 - 113 S CB 62.678 - 114 A HN 7.443 - 114 A CA 54.696 - 114 A HA 4.166 - 114 A CB 18.340 - 115 L HN 7.389 - 115 L CA 57.109 - 115 L HA 4.128 - 115 L CB 43.092 - 116 E HN 7.713 - 116 E CA 58.238 - 116 E HA 3.978 - 116 E CB 29.765 - 116 E CG 36.911 - 117 E HN 7.377 - 117 E CA 57.048 - 117 E HA 4.231 - 117 E CB 30.209 - 117 E CG 36.005 - 118 L HN 7.194 - 118 L CA 54.830 - 118 L HA 4.322 - 118 L CB 42.674 - 119 D HN 8.069 - 119 D CA 54.537 - 119 D HA 4.493 - 119 D CB 40.194 - 120 D HN 7.544 - 120 D CA 53.589 - 120 D HA 4.730 - 120 D CB 43.734 - 121 E HN 8.988 - 121 E CA 59.803 - 121 E HA 3.940 - 121 E CB 29.896 - 121 E CG 35.905 - 122 Y HN 8.251 - 122 Y CA 60.441 - 122 Y HA 4.409 - 122 Y CB 37.472 - 123 L HN 7.929 - 123 L CA 57.012 - 123 L HA 4.083 - 123 L CB 41.457 - 123 L CG 26.545 - 124 K HN 8.032 - 124 K CA 59.923 - 124 K HA 3.961 - 124 K CB 32.704 - 124 K CG 25.615 - 125 E HN 7.659 - 125 E CA 58.760 - 125 E HA 4.136 - 125 E CB 29.029 - 125 E CG 35.975 - 126 R HN 7.713 - 126 R CA 58.436 - 126 R HA 4.202 - 126 R CB 30.067 - 126 R CG 27.081 - 127 A HN 8.081 - 127 A CA 55.611 - 127 A HA 3.872 - 127 A CB 19.483 - 128 A HN 7.413 - 128 A CA 54.909 - 128 A HA 4.164 - 128 A CB 18.166 - 129 D HN 7.660 - 129 D CA 57.512 - 129 D HA 4.327 - 129 D CB 40.178 - 130 V HN 7.668 - 130 V CA 66.335 - 130 V HA 3.803 - 130 V CB 32.085 - 131 R N 117.317 - 131 R CA 60.880 - 131 R HA 3.890 - 131 R CB 29.956 - 132 D HN 7.957 - 132 D CA 57.590 - 132 D HA 4.485 - 132 D CB 41.792 - 133 I HN 8.393 - 133 I CA 64.571 - 133 I HA 4.003 - 133 I CB 38.896 - 134 G HN 8.759 - 134 G CA 47.461 - 134 G HA2 3.611 - 134 G HA3 3.894 - 135 K HN 8.312 - 135 K CA 60.340 - 135 K HA 4.036 - 135 K CB 32.697 - 136 R HN 7.607 - 136 R CA 60.095 - 136 R HA 4.020 - 136 R CB 30.415 - 137 L HN 8.972 - 137 L CA 58.795 - 137 L CB 42.382 - 138 L HN 8.841 - 138 L CA 58.312 - 138 L HA 3.940 - 138 L CB 42.404 - 138 L CG 28.135 - 139 R HN 8.675 - 139 R CA 61.467 - 139 R HA 3.822 - 139 R CB 30.269 - 140 N HN 7.691 - 140 N CA 56.970 - 140 N HA 4.671 - 140 N CB 41.072 - 141 I HN 8.703 - 141 I CA 65.999 - 141 I HA 3.732 - 141 I CB 39.399 - 142 L HN 8.072 - 142 L CA 55.580 - 142 L HA 4.220 - 142 L CB 44.090 - 142 L CG 27.955 - 143 G HN 7.634 - 143 G CA 45.910 - 143 G HA3 3.967 - 143 G HA2 3.995 - 144 L HN 8.161 - 144 L CA 53.339 - 144 L HA 4.437 - 144 L CB 43.410 - 145 K HN 8.370 - 145 K CA 57.080 - 145 K HA 4.094 - 145 K CB 33.244 - 145 K CG 24.815 - 146 I HN 8.243 - 146 I CA 59.351 - 146 I HA 4.346 - 146 I CB 39.814 - 147 I HN 8.764 - 147 I CA 62.025 - 147 I HA 3.904 - 147 I CB 38.664 - 148 D HN 8.338 - 148 D CA 52.171 - 148 D HA 4.884 - 148 D CB 40.814 - 155 E HA 4.978 - 155 E CB 29.868 - 155 E CG 37.075 - 155 E HN 8.095 - 155 E N 117.369 - 156 V HN 8.352 - 156 V CA 58.956 - 156 V HA 5.255 - 156 V CB 37.691 - 157 I HN 8.571 - 157 I CA 60.610 - 157 I HA 3.935 - 157 I CB 39.841 - 158 L HN 7.840 - 158 L CA 54.791 - 158 L HA 4.718 - 158 L CB 44.954 - 158 L CG 27.455 - 159 V HN 8.719 - 159 V CA 60.738 - 159 V HA 5.118 - 159 V CB 33.774 - 160 A HN 8.266 - 160 A CA 49.939 - 160 A HA 4.912 - 160 A CB 24.664 - 161 A HN 9.326 - 161 A CA 55.789 - 161 A HA 4.284 - 161 A CB 18.421 - 162 D HN 7.498 - 162 D CA 52.523 - 162 D HA 4.505 - 162 D CB 42.502 - 163 L HN 8.045 - 163 L CA 53.982 - 163 L HA 5.041 - 163 L CB 46.107 - 163 L CG 27.235 - 164 T HN 8.818 - 164 T CA 59.239 - 164 T HA 4.800 - 164 T CB 68.573 - 165 P HA 4.209 - 165 P CB 31.751 - 165 P CG 26.805 - 166 S HN 8.512 - 166 S CA 61.509 - 166 S HA 4.064 - 166 S CB 61.779 - 167 E HN 7.432 - 167 E CA 59.122 - 167 E HA 4.101 - 167 E CB 30.224 - 168 T HN 8.318 - 168 T CA 65.452 - 168 T HA 3.788 - 168 T CB 67.866 - 169 A HN 7.670 - 169 A CA 53.941 - 169 A HA 4.177 - 169 A CB 19.530 - 170 Q HN 7.138 - 170 Q CA 55.726 - 170 Q HA 4.198 - 170 Q CB 31.814 - 170 Q CG 35.071 - 171 L HN 7.083 - 171 L CA 55.307 - 171 L HA 3.841 - 171 L CB 44.115 - 171 L CG 26.255 - 172 N HN 7.776 - 172 N CA 51.519 - 172 N HA 4.842 - 172 N CB 37.008 - 175 K HN 7.464 - 175 K CA 54.471 - 175 K HA 4.430 - 175 K CB 33.693 - 175 K CG 24.539 - 176 V HN 7.246 - 176 V CA 62.211 - 176 V HA 4.378 - 176 V CB 32.482 - 177 L HN 8.805 - 177 L CA 54.399 - 177 L HA 4.333 - 177 L CB 44.132 - 178 G HN 7.027 - 178 G CA 44.300 - 178 G HA2 3.930 - 178 G HA3 3.700 - 179 F HN 7.817 - 179 F CA 55.952 - 179 F HA 5.695 - 179 F CB 43.734 - 180 I HN 8.789 - 180 I CA 59.696 - 180 I HA 5.535 - 180 I CB 41.597 - 181 T HN 8.235 - 181 T CA 58.357 - 181 T HA 6.390 - 181 T CB 72.133 - 182 D HN 8.073 - 182 D CA 56.204 - 182 D HA 4.435 - 182 D CB 41.201 - 183 A HN 8.563 - 183 A CA 50.596 - 183 A HA 4.904 - 183 A CB 20.858 - 184 G HN 8.451 - 184 G CA 44.373 - 184 G HA3 4.620 - 184 G HA2 4.615 - 185 G HN 7.780 - 185 G CA 43.494 - 185 G HA2 4.256 - 188 S N 117.030 - 188 S CA 57.995 - 188 S HA 4.477 - 188 S CB 64.710 - 189 H N 121.603 - 189 H CA 59.898 - 189 H CB 28.521 - 189 H HA 4.308 - 190 T N 114.839 - 190 T CA 67.535 - 191 S CB 62.574 - 192 I N 121.078 - 192 I CA 64.866 - 192 I HA 3.539 - 192 I CB 38.777 - 193 M HN 8.312 - 193 M CA 58.078 - 193 M HA 4.050 - 193 M CB 31.811 - 193 M CG 32.076 - 194 A HN 8.500 - 194 A CA 56.360 - 194 A HA 3.878 - 194 A CB 18.595 - 195 R HN 8.179 - 195 R CA 60.020 - 195 R HA 4.313 - 195 R CB 31.173 - 196 S HN 8.008 - 196 S CA 61.550 - 196 S HA 4.331 - 196 S CB 63.044 - 197 L HN 7.557 - 197 L CA 54.437 - 197 L HA 4.407 - 197 L CB 43.718 - 197 L CG 26.455 - 200 P HA 4.244 - 200 P CB 32.840 - 201 A HN 8.655 - 201 A CA 51.792 - 201 A HA 5.506 - 201 A CB 22.172 - 202 I HN 7.715 - 202 I CA 60.979 - 202 I HA 4.652 - 202 I CB 42.203 - 203 V HN 8.348 - 203 V CA 57.716 - 203 V HA 5.331 - 203 V CB 34.424 - 204 G HN 7.410 - 204 G CA 47.860 - 204 G HA2 3.676 - 205 T HN 7.799 - 205 T CA 63.164 - 205 T HA 4.599 - 205 T CB 70.978 - 206 G HN 9.976 - 206 G CA 46.616 - 206 G HA2 4.522 - 206 G HA3 3.524 - 207 S HN 7.774 - 207 S CA 57.622 - 207 S HA 4.783 - 207 S CB 63.820 - 208 V HN 7.865 - 208 V CA 67.038 - 208 V HA 3.848 - 208 V CB 30.659 - 209 T HN 9.735 - 209 T CA 64.693 - 209 T HA 3.793 - 209 T CB 69.306 - 210 S HN 7.621 - 210 S CA 58.958 - 210 S HA 4.687 - 210 S CB 64.263 - 211 Q HN 7.654 - 211 Q CA 56.610 - 211 Q HA 4.490 - 211 Q CB 32.728 - 211 Q CG 34.735 - 212 V HN 7.293 - 212 V CA 61.050 - 212 V HA 4.257 - 212 V CB 35.055 - 213 K HN 8.867 - 213 K CA 53.612 - 213 K HA 4.556 - 213 K CB 35.266 - 213 K CG 24.015 - 214 N HN 8.463 - 214 N CA 55.356 - 214 N HA 4.223 - 214 N CB 38.813 - 215 D HN 8.866 - 215 D CA 57.263 - 215 D HA 4.257 - 215 D CB 39.220 - 216 D HN 7.905 - 216 D CA 55.933 - 216 D HA 4.802 - 216 D CB 41.766 - 217 Y HN 8.561 - 217 Y CA 58.910 - 217 Y HA 4.455 - 217 Y CB 39.646 - 218 L HN 8.578 - 218 L CA 52.491 - 218 L HA 5.485 - 218 L CB 46.057 - 218 L CG 26.705 - 219 I HN 7.958 - 219 I CA 61.106 - 219 I HA 4.271 - 219 I CB 40.087 - 220 L HN 9.070 - 220 L CA 53.199 - 220 L HA 4.344 - 220 L CB 44.493 - 220 L CG 27.935 - 221 D HN 8.578 - 221 D CA 52.778 - 221 D HA 5.049 - 221 D CB 40.274 - 222 A HN 8.380 - 222 A CA 51.614 - 222 A HA 4.536 - 222 A CB 18.181 - 223 V HN 8.697 - 223 V CA 65.358 - 223 V HA 4.126 - 223 V CB 33.149 - 224 N HN 9.530 - 224 N CA 52.987 - 224 N HA 4.647 - 224 N CB 38.993 - 225 N HN 7.583 - 225 N CA 52.814 - 225 N HA 4.223 - 225 N CB 36.118 - 226 Q HN 8.710 - 226 Q CA 55.372 - 226 Q HA 4.765 - 226 Q CB 33.747 - 226 Q CG 33.645 - 227 V HN 7.814 - 227 V CA 60.603 - 227 V HA 4.827 - 227 V CB 34.015 - 228 Y HN 9.002 - 228 Y CA 56.914 - 228 Y HA 4.646 - 228 Y CB 39.108 - 229 V HN 8.462 - 229 V CA 61.787 - 229 V HA 4.339 - 229 V CB 33.007 - 234 E HN 8.539 - 234 E CA 59.717 - 234 E HA 4.145 - 234 E CB 29.322 - 234 E CG 36.475 - 235 V HN 7.184 - 235 V CA 66.530 - 235 V HA 3.541 - 235 V CB 32.035 - 236 I N 120.749 - 236 I CA 66.843 - 236 I HA 3.512 - 236 I CB 38.655 - 250 K HN 8.020 - 250 K CA 58.537 - 250 K HA 4.144 - 250 K CB 32.812 - 250 K CG 25.005 - 251 A HN 7.975 - 251 A CA 54.161 - 251 A HA 4.256 - 251 A CB 18.715 - 252 E HN 8.043 - 252 E CA 58.054 - 252 E HA 4.183 - 252 E CB 29.827 - 252 E CG 35.945 - 253 L HN 7.920 - 253 L CA 56.626 - 253 L HA 4.212 - 253 L CB 42.431 - 253 L CG 26.935 - 254 A HN 7.829 - 254 A CA 53.577 - 254 A HA 4.234 - 254 A CB 18.843 - 255 K HN 7.622 - 255 K CA 57.134 - 255 K HA 4.255 - 255 K CB 33.116 - 255 K CG 24.955 - 256 L HN 7.756 - 256 L CA 55.427 - 256 L HA 4.322 - 256 L CB 42.661 - 256 L CG 26.855 - 257 K HN 7.872 - 257 K CA 56.554 - 257 K HA 4.340 - 257 K CB 33.464 - 257 K CG 24.645 - 258 D HN 8.137 - 258 D CA 54.394 - 258 D HA 4.642 - 258 D CB 41.025 - 259 R HN 7.661 - 259 R CA 57.303 - 259 R HA 4.206 - 259 R CB 31.913 - 259 R CG 26.845 - -S2 -1 0.585556746476 M -2 0.616488342341 I -4 0.739855020476 G -5 0.745700541976 I -6 0.750775813875 L -7 0.784000922886 A -8 0.858978205015 S -9 0.910136554525 P -10 0.927557000768 G -11 0.931146301774 I -12 0.922994905354 A -13 0.907670809749 F -15 0.862935619546 K -16 0.857633323971 A -17 0.861469715596 L -18 0.868035955053 L -19 0.844801278414 L -23 0.616572750412 E -24 0.661443543038 I -25 0.710769136881 V -26 0.780078186771 I -27 0.739591154761 D -28 0.732155561998 R -29 0.719473793676 K -30 0.768237426848 K -31 0.788164538415 I -32 0.815959085109 S -33 0.82782291151 A -34 0.853160638354 D -35 0.878881128792 Q -36 0.907703897321 V -37 0.906435576633 D -38 0.89972704379 Q -39 0.896772352922 E -40 0.906087493702 V -41 0.894760440836 E -42 0.886282084527 R -43 0.876877239123 F -44 0.882760059035 L -45 0.881885936504 S -46 0.880911836592 G -47 0.884424638918 R -48 0.876367103788 A -49 0.882856258438 K -50 0.881979432424 A -51 0.890182708462 S -52 0.869532673686 A -53 0.863840833856 Q -54 0.867492199962 L -55 0.894351259385 E -56 0.912085091789 T -57 0.923660387865 I -58 0.916473783081 K -59 0.89471257455 T -60 0.830514248516 K -61 0.792608460517 A -62 0.780274259763 G -63 0.804210741357 E -64 0.818647998152 T -65 0.821699666175 F -66 0.840193616746 G -67 0.846498723927 E -68 0.85869805278 E -69 0.843598072598 K -70 0.860130934992 E -71 0.870979309249 A -72 0.898375973396 I -73 0.893648306778 F -74 0.876350008575 E -75 0.868952401071 G -76 0.880340087754 H -77 0.898443201212 I -78 0.888074654319 M -79 0.844822158094 L -80 0.828816671804 L -81 0.830314333575 E -82 0.867209586671 D -83 0.879006040752 E -84 0.891590814013 E -85 0.893183173759 L -86 0.897937063099 E -87 0.90148168041 Q -88 0.910566477772 E -89 0.920564610813 I -90 0.916646475949 I -91 0.897242529926 A -92 0.883739804522 L -93 0.877459232049 I -94 0.874973868157 K -95 0.854638927696 D -96 0.821053589944 K -97 0.781234142457 H -98 0.786378096199 M -99 0.819992266086 T -100 0.878565859081 A -101 0.89431309349 D -102 0.885330677798 A -103 0.882538388422 A -104 0.893668769339 A -105 0.916144637889 H -106 0.921090055968 E -107 0.914311584841 V -108 0.885880559995 I -109 0.857441981148 E -110 0.835185067787 G -111 0.841723518604 Q -112 0.852057961576 A -113 0.854051629804 S -114 0.844507632188 A -115 0.830567767532 L -116 0.811383022934 E -117 0.782841354715 E -118 0.763186457504 L -119 0.783887312272 D -120 0.813247452024 D -121 0.844963699802 E -122 0.836971496191 Y -123 0.841484274577 L -124 0.846945154934 K -125 0.861591231599 E -126 0.862052268985 R -127 0.877151226113 A -128 0.891059890735 A -129 0.915758367019 D -130 0.921146158178 V -131 0.923395601443 R -132 0.911913920965 D -133 0.896175556743 I -134 0.884417889101 G -135 0.886728799024 K -136 0.89419204832 R -137 0.904508646586 L -138 0.906819967214 L -139 0.913028589328 R -140 0.895693771488 N -141 0.856863277198 I -142 0.76133417646 L -143 0.691417561935 G -144 0.674453996688 L -145 0.69053021514 K -146 0.727493957341 I -147 0.709356913377 I -148 0.706105136638 D -155 0.923793811107 E -156 0.913097821723 V -157 0.885322835698 I -158 0.882439713426 L -159 0.890077782821 V -160 0.89994058193 A -161 0.885464704792 A -162 0.863751024037 D -163 0.852761180519 L -164 0.846658655836 T -165 0.856056040428 P -166 0.875300680178 S -167 0.888287593146 E -168 0.876130394246 T -169 0.830541152912 A -170 0.807556456953 Q -171 0.804417383969 L -172 0.823297465832 N -175 0.796771763867 K -176 0.766911836437 V -177 0.781995452229 L -178 0.829577044613 G -179 0.906293357457 F -180 0.939395570732 I -181 0.950297227916 T -182 0.929875210272 D -183 0.905357658455 A -184 0.862528696096 G -185 0.809301094125 G -188 0.769368271822 S -189 0.873042788646 H -190 0.913563072158 T -191 0.916042950797 S -192 0.902499972443 I -193 0.883839201128 M -194 0.871047572916 A -195 0.851113554236 R -196 0.826466887583 S -197 0.783897271315 L -200 0.804645064113 P -201 0.880925407133 A -202 0.906681354343 I -203 0.924432011072 V -204 0.903103986556 G -205 0.870446813639 T -206 0.860467452748 G -207 0.869971229288 S -208 0.893172980016 V -209 0.879466531197 T -210 0.832752636423 S -211 0.816138227766 Q -212 0.822533798218 V -213 0.867568719917 K -214 0.887847988366 N -215 0.886682912128 D -216 0.885783570438 D -217 0.872651988666 Y -218 0.880833241116 L -219 0.817707390719 I -220 0.784729430634 L -221 0.750202340815 D -222 0.761431975097 A -223 0.777143532392 V -224 0.791398538603 N -225 0.831572857756 N -226 0.847913044708 Q -227 0.85436144975 V -228 0.800747692758 Y -229 0.762634908207 V -234 0.900048589017 E -235 0.917925182631 V -236 0.933139916129 I -250 0.772342301517 K -251 0.751793633607 A -252 0.731400456004 E -253 0.672961695306 L -254 0.592952108071 A -255 0.495734524175 K -256 0.389326847355 L -257 0.308318354108 K -258 0.252335045008 D -259 0.236283292381 R - -pH -7.00 diff --git a/train_model/shifts/4109.tab b/train_model/shifts/4109.tab deleted file mode 100644 index 9b31e6b..0000000 --- a/train_model/shifts/4109.tab +++ /dev/null @@ -1,1752 +0,0 @@ -REMARK 26 D N 118.223 32.747 19.768 -REMARK 26 D HN 8.870 32.747 19.768 -REMARK 26 D CA 55.455 32.747 19.768 -REMARK 26 D HA 4.510 32.747 19.768 -REMARK 26 D CB 39.199 32.747 19.768 -REMARK 26 D CG 177.331 32.747 19.768 -REMARK 36 G N 119.838 31.870 19.768 -REMARK 36 G HN 8.873 31.870 19.768 -REMARK 36 G CA 47.510 31.870 19.768 -REMARK 36 G HA2 4.025 31.870 19.768 -REMARK 36 G HA3 3.569 31.870 19.768 -REMARK 37 S N 122.814 34.087 19.768 -REMARK 37 S HN 8.823 34.087 19.768 -REMARK 37 S CA 57.850 34.087 19.768 -REMARK 37 S HA 4.572 34.087 19.768 -REMARK 37 S CB 63.593 34.087 19.768 -REMARK 26 D N 119.337 32.747 19.768 -REMARK 26 D HN 8.731 32.747 19.768 -REMARK 26 D CA 56.356 32.747 19.768 -REMARK 26 D HA 4.531 32.747 19.768 -REMARK 26 D CB 40.635 32.747 19.768 -REMARK 26 D CG 180.154 32.747 19.768 -REMARK 26 D C 175.654 32.747 19.768 -REMARK 36 G N 119.883 31.870 19.768 -REMARK 36 G HN 8.977 31.870 19.768 -REMARK 36 G CA 47.407 31.870 19.768 -REMARK 36 G HA2 4.033 31.870 19.768 -REMARK 36 G HA3 3.649 31.870 19.768 -REMARK 36 G C 174.646 31.870 19.768 -REMARK 37 S N 121.974 34.087 19.768 -REMARK 37 S HN 8.817 34.087 19.768 -REMARK 37 S CA 58.220 34.087 19.768 -REMARK 37 S HA 4.533 34.087 19.768 -REMARK 37 S CB 63.347 34.087 19.768 -REMARK 37 S C 174.089 34.087 19.768 -REMARK 26 D N 119.569 32.747 19.768 -REMARK 26 D HN 8.684 32.747 19.768 -REMARK 26 D CA 56.420 32.747 19.768 -REMARK 26 D HA 4.476 32.747 19.768 -REMARK 26 D CB 40.633 32.747 19.768 -REMARK 36 G N 119.992 31.870 19.768 -REMARK 36 G HN 8.937 31.870 19.768 -REMARK 36 G CA 47.404 31.870 19.768 -REMARK 36 G HA2 3.976 31.870 19.768 -REMARK 36 G HA3 3.594 31.870 19.768 -REMARK 37 S CA 58.249 34.087 19.768 -REMARK 37 S HA 4.469 34.087 19.768 -REMARK 37 S CB 63.458 34.087 19.768 - -DATA SEQUENCE MRDSGTVWGA LGHGINLNIP NFQMTDDIDE VRWERGSTLV AEFKRKMKPF -DATA SEQUENCE LKSGAFEILA NGDLKIKNLT RDDSGTYNVT VYSTNGTRIL NKALDLRILE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 R N 124.988 - 2 R HN 8.830 - 2 R CA 56.411 - 2 R HA 4.404 - 2 R CB 32.958 - 2 R CG 27.099 - 3 D N 122.521 - 3 D HN 8.748 - 3 D CA 53.991 - 3 D HA 4.713 - 3 D CB 39.070 - 3 D CG 177.331 - 4 S N 117.790 - 4 S HN 8.670 - 4 S CA 59.027 - 4 S HA 4.588 - 4 S CB 64.117 - 5 G N 111.031 - 5 G HN 8.379 - 5 G CA 45.598 - 5 G HA2 4.171 - 5 G HA3 4.067 - 6 T N 118.733 - 6 T HN 8.129 - 6 T CA 62.412 - 6 T HA 4.936 - 6 T CB 70.762 - 7 V N 128.743 - 7 V HN 8.980 - 7 V CA 60.954 - 7 V HA 4.298 - 7 V CB 34.679 - 8 W N 126.369 - 8 W HN 8.562 - 8 W CA 55.900 - 8 W HA 5.288 - 9 G N 109.176 - 9 G HN 8.853 - 9 G CA 44.046 - 9 G HA2 4.619 - 9 G HA3 3.252 - 10 A N 124.671 - 10 A HN 8.341 - 10 A CA 50.253 - 10 A HA 4.860 - 10 A CB 20.465 - 11 L N 122.853 - 11 L HN 8.608 - 11 L CA 56.149 - 11 L HA 3.788 - 11 L CB 41.969 - 11 L CG 26.575 - 12 G N 112.365 - 12 G HN 9.387 - 12 G CA 45.646 - 12 G HA2 4.066 - 12 G HA3 4.066 - 13 H N 117.996 - 13 H HN 7.954 - 13 H CA 53.803 - 13 H HA 4.919 - 13 H CB 31.233 - 14 G N 109.858 - 14 G HN 8.660 - 14 G CA 44.902 - 14 G HA2 4.692 - 14 G HA3 3.542 - 15 I N 120.348 - 15 I HN 8.640 - 15 I CA 59.356 - 15 I HA 4.505 - 15 I CB 41.908 - 16 N N 124.111 - 16 N HN 7.871 - 16 N CA 51.239 - 16 N HA 5.255 - 16 N CB 39.070 - 16 N CG 175.858 - 17 L N 125.509 - 17 L HN 9.300 - 17 L CA 54.027 - 17 L HA 4.274 - 17 L CB 41.503 - 18 N N 121.033 - 18 N HN 8.201 - 18 N CA 51.770 - 18 N HA 4.657 - 18 N CB 40.550 - 18 N CG 176.074 - 19 I N 122.588 - 19 I HN 7.659 - 19 I CA 60.063 - 19 I HA 3.995 - 19 I CB 37.836 - 20 P CA 63.390 - 20 P HA 4.313 - 20 P CB 32.285 - 20 P CG 27.287 - 21 N N 117.410 - 21 N HN 8.862 - 21 N CA 54.325 - 21 N HA 4.268 - 21 N CB 37.919 - 21 N CG 178.580 - 22 F N 118.304 - 22 F HN 7.488 - 22 F CA 57.503 - 22 F HA 4.737 - 23 Q N 127.024 - 23 Q HN 7.055 - 23 Q CA 53.629 - 23 Q HA 4.191 - 23 Q CB 31.197 - 23 Q CG 33.340 - 24 M N 124.185 - 24 M HN 8.437 - 24 M CA 55.547 - 24 M HA 4.054 - 24 M CG 31.763 - 25 T N 116.568 - 25 T HN 6.826 - 25 T CA 59.939 - 25 T HA 4.675 - 25 T CB 72.575 - 27 D N 116.652 - 27 D HN 8.082 - 27 D CA 53.531 - 27 D HA 4.759 - 27 D CB 39.594 - 27 D CG 177.700 - 28 I N 120.210 - 28 I HN 7.573 - 28 I CA 59.155 - 28 I HA 4.206 - 28 I CB 36.071 - 29 D N 126.314 - 29 D HN 9.047 - 29 D CA 54.351 - 29 D HA 4.929 - 29 D CB 43.622 - 29 D CG 175.685 - 30 E N 116.643 - 30 E HN 7.802 - 30 E CA 54.294 - 30 E HA 5.679 - 30 E CB 33.123 - 30 E CG 33.233 - 31 V N 126.410 - 31 V HN 9.112 - 31 V CA 62.144 - 31 V HA 4.690 - 31 V CB 35.540 - 32 R N 128.751 - 32 R HN 9.413 - 32 R CA 55.539 - 32 R HA 5.098 - 32 R CB 34.097 - 32 R CG 28.218 - 33 W N 125.894 - 33 W HN 9.455 - 33 W CA 56.552 - 33 W HA 5.419 - 33 W CB 32.317 - 34 E N 123.241 - 34 E HN 9.573 - 34 E CA 54.273 - 34 E HA 5.254 - 34 E CB 33.010 - 34 E CG 33.738 - 35 R N 124.615 - 35 R HN 8.730 - 35 R CA 55.081 - 35 R HA 4.530 - 35 R CB 31.094 - 35 R CG 26.795 - 38 T N 120.580 - 38 T HN 8.242 - 38 T CB 70.141 - 39 L N 131.147 - 39 L HN 8.795 - 39 L CA 56.168 - 39 L HA 4.339 - 39 L CB 42.592 - 39 L CG 27.043 - 40 V N 123.369 - 40 V HN 8.871 - 40 V CA 62.200 - 40 V HA 4.274 - 40 V CB 32.734 - 41 A N 119.630 - 41 A HN 7.878 - 41 A CA 51.829 - 41 A HA 5.442 - 41 A CB 23.786 - 42 E N 122.222 - 42 E HN 9.753 - 42 E CA 55.537 - 42 E HA 5.606 - 42 E CB 34.012 - 42 E CG 33.746 - 43 F N 129.244 - 43 F HN 9.312 - 43 F CA 55.933 - 43 F HA 5.005 - 44 K N 131.050 - 44 K HN 8.668 - 44 K CB 35.910 - 44 K CG 25.397 - 45 R N 125.188 - 45 R HN 7.977 - 45 R CA 58.435 - 45 R HA 3.737 - 45 R CB 29.481 - 45 R CG 27.779 - 46 K N 117.118 - 46 K HN 8.794 - 46 K CA 58.450 - 46 K HA 3.823 - 46 K CB 30.237 - 46 K CG 25.966 - 47 M N 119.026 - 47 M HN 7.990 - 47 M CA 53.843 - 47 M HA 4.759 - 47 M CB 35.858 - 47 M CG 31.980 - 48 K N 125.746 - 48 K HN 8.546 - 48 K CB 31.922 - 48 K CG 24.827 - 49 P CA 63.565 - 49 P HA 4.774 - 49 P CB 32.514 - 49 P CG 27.365 - 50 F N 122.605 - 50 F HN 8.612 - 50 F CA 57.484 - 50 F HA 4.723 - 50 F CB 41.024 - 51 L N 128.329 - 51 L HN 7.696 - 51 L CA 52.916 - 51 L HA 4.606 - 51 L CB 44.765 - 51 L CG 27.108 - 52 K N 123.306 - 52 K HN 8.476 - 52 K CA 58.767 - 52 K HA 3.715 - 52 K CB 33.863 - 52 K CG 24.982 - 53 S N 108.661 - 53 S HN 7.654 - 53 S CA 56.475 - 53 S HA 4.626 - 53 S CB 65.769 - 54 G N 106.527 - 54 G HN 8.722 - 54 G CA 45.904 - 54 G HA2 4.269 - 54 G HA3 3.789 - 55 A N 121.933 - 55 A HN 7.934 - 55 A CA 53.142 - 55 A HA 4.015 - 55 A CB 18.971 - 56 F N 114.764 - 56 F HN 7.264 - 56 F CA 55.944 - 56 F HA 5.313 - 57 E N 118.612 - 57 E HN 8.846 - 57 E CA 55.812 - 57 E HA 4.510 - 57 E CB 33.076 - 58 I N 124.140 - 58 I HN 8.603 - 58 I CA 58.883 - 58 I HA 5.004 - 58 I CB 40.710 - 59 L N 129.265 - 59 L HN 8.809 - 59 L CA 54.259 - 59 L HA 4.456 - 59 L CB 42.036 - 59 L CG 27.476 - 60 A N 123.313 - 60 A HN 8.534 - 60 A CA 54.703 - 60 A HA 3.948 - 60 A CB 18.140 - 61 N N 112.114 - 61 N HN 7.390 - 61 N CA 52.204 - 61 N HA 4.386 - 61 N CB 37.841 - 61 N CG 176.177 - 62 G N 107.778 - 62 G HN 8.183 - 62 G CA 44.869 - 62 G HA2 4.261 - 62 G HA3 3.235 - 63 D N 118.652 - 63 D HN 7.977 - 63 D CG 177.907 - 64 L N 121.828 - 64 L HN 7.293 - 64 L CA 53.199 - 64 L HA 4.347 - 64 L CB 42.383 - 64 L CG 26.263 - 65 K N 128.363 - 65 K HN 9.017 - 65 K CA 54.493 - 65 K HA 5.015 - 65 K CB 35.029 - 65 K CG 24.672 - 66 I N 127.184 - 66 I HN 8.619 - 66 I CB 38.662 - 67 K N 125.868 - 67 K HN 8.111 - 67 K CA 59.235 - 67 K HA 3.757 - 67 K CB 33.291 - 67 K CG 25.759 - 68 N N 116.376 - 68 N HN 8.135 - 68 N CA 53.058 - 68 N HA 3.921 - 68 N CB 39.378 - 68 N CG 176.530 - 69 L N 123.937 - 69 L HN 8.194 - 69 L CA 56.904 - 69 L HA 4.009 - 69 L CG 26.957 - 70 T N 116.228 - 70 T HN 8.023 - 70 T CA 59.989 - 70 T HA 4.720 - 70 T CB 71.798 - 71 R N 120.991 - 71 R HN 9.044 - 71 R CA 60.087 - 71 R HA 3.857 - 71 R CB 29.799 - 71 R CG 28.659 - 72 D N 116.318 - 72 D HN 8.251 - 72 D CG 178.089 - 73 D N 115.669 - 73 D HN 7.711 - 73 D CA 53.775 - 73 D HA 4.771 - 73 D CB 37.893 - 73 D CG 175.389 - 74 S N 116.048 - 74 S HN 7.559 - 74 S CA 59.117 - 74 S HA 4.227 - 74 S CB 64.075 - 75 G N 110.939 - 75 G HN 8.873 - 75 G CA 44.286 - 75 G HA2 4.534 - 75 G HA3 3.916 - 76 T N 117.092 - 76 T HN 8.341 - 76 T CA 63.341 - 76 T HA 5.008 - 76 T CB 69.623 - 77 Y N 129.881 - 77 Y HN 9.852 - 77 Y CA 57.132 - 77 Y HA 5.236 - 78 N N 121.420 - 78 N HN 9.555 - 78 N CA 52.538 - 78 N HA 5.560 - 78 N CB 42.804 - 78 N CG 176.075 - 79 V N 126.266 - 79 V HN 9.176 - 79 V CA 57.279 - 79 V HA 5.010 - 79 V CB 32.487 - 80 T N 120.744 - 80 T HN 8.347 - 80 T CA 59.696 - 80 T HA 4.936 - 80 T CB 71.591 - 81 V N 123.744 - 81 V HN 7.773 - 81 V CA 60.384 - 81 V HA 4.914 - 81 V CB 35.168 - 82 Y N 125.052 - 82 Y HN 9.053 - 82 Y CA 56.137 - 82 Y HA 5.607 - 83 S N 119.647 - 83 S HN 9.348 - 83 S CA 57.107 - 83 S HA 5.342 - 83 S CB 65.543 - 84 T N 115.340 - 84 T HN 8.584 - 84 T CA 65.152 - 84 T HA 3.954 - 84 T CB 68.846 - 85 N N 118.621 - 85 N HN 8.190 - 85 N CA 52.742 - 85 N HA 4.799 - 85 N CB 37.522 - 85 N CG 177.453 - 86 G N 108.454 - 86 G HN 8.221 - 86 G CA 45.341 - 86 G HA2 4.273 - 86 G HA3 3.744 - 87 T N 117.393 - 87 T HN 7.692 - 87 T CA 63.315 - 87 T HA 4.148 - 87 T CB 69.571 - 88 R N 128.486 - 88 R HN 8.993 - 88 R CA 56.210 - 88 R HA 4.119 - 88 R CB 30.080 - 88 R CG 26.950 - 89 I N 126.259 - 89 I HN 8.600 - 89 I CA 61.482 - 89 I HA 4.227 - 89 I CB 39.229 - 90 L N 119.649 - 90 L HN 7.195 - 90 L CA 55.342 - 90 L HA 4.454 - 90 L CB 45.453 - 90 L CG 26.775 - 91 N N 123.153 - 91 N HN 8.479 - 91 N CA 53.064 - 91 N HA 5.349 - 91 N CB 40.604 - 91 N CG 176.214 - 92 K N 124.227 - 92 K HN 8.669 - 92 K CA 54.181 - 92 K HA 4.761 - 92 K CB 37.204 - 92 K CG 25.407 - 93 A N 124.932 - 93 A HN 8.394 - 93 A CA 50.617 - 93 A HA 5.483 - 93 A CB 21.730 - 94 L N 123.947 - 94 L HN 9.427 - 94 L CA 53.952 - 94 L HA 4.923 - 94 L CB 46.008 - 94 L CG 27.914 - 95 D N 122.340 - 95 D HN 8.779 - 95 D CA 52.130 - 95 D HA 5.103 - 95 D CB 39.644 - 95 D CG 176.525 - 96 L N 129.407 - 96 L HN 9.078 - 96 L CA 54.236 - 96 L HA 4.961 - 96 L CB 43.315 - 96 L CG 28.451 - 97 R N 129.101 - 97 R HN 8.870 - 97 R CA 53.940 - 97 R HA 4.447 - 97 R CB 32.233 - 97 R CG 26.892 - 98 I N 120.636 - 98 I HN 8.436 - 98 I CA 58.902 - 98 I HA 4.706 - 98 I CB 38.244 - 99 L N 130.035 - 99 L HN 8.897 - 99 L CA 55.370 - 99 L HA 4.520 - 99 L CB 43.238 - 100 E N 125.657 - 100 E HN 8.394 - 100 E CA 55.864 - 100 E HA 4.349 - 100 E CB 28.918 - 100 E CG 33.263 - 2 R N 124.826 - 2 R HN 8.810 - 2 R CA 56.542 - 2 R HA 4.429 - 2 R CB 31.094 - 2 R CG 27.179 - 2 R C 175.680 - 3 D N 123.172 - 3 D HN 8.632 - 3 D CA 54.584 - 3 D HA 4.725 - 3 D CB 41.255 - 3 D CG 180.154 - 3 D C 176.221 - 4 S N 117.632 - 4 S HN 8.459 - 4 S CA 58.593 - 4 S HA 4.670 - 4 S CB 64.186 - 4 S C 175.156 - 5 G N 111.681 - 5 G HN 8.562 - 5 G CA 45.636 - 5 G HA2 4.268 - 5 G HA3 4.049 - 5 G C 173.381 - 6 T N 118.797 - 6 T HN 8.027 - 6 T CA 62.601 - 6 T HA 4.905 - 6 T CB 70.711 - 6 T C 173.354 - 7 V N 128.868 - 7 V HN 9.011 - 7 V CA 61.016 - 7 V HA 4.317 - 7 V CB 34.636 - 7 V C 173.069 - 8 W N 126.526 - 8 W HN 8.519 - 8 W CA 56.110 - 8 W HA 5.299 - 8 W CB 31.094 - 8 W C 176.615 - 9 G N 109.466 - 9 G HN 8.869 - 9 G CA 43.958 - 9 G HA2 4.650 - 9 G HA3 3.262 - 9 G C 170.857 - 10 A N 124.804 - 10 A HN 8.299 - 10 A CA 50.296 - 10 A HA 4.894 - 10 A CB 20.467 - 10 A C 176.984 - 11 L N 123.040 - 11 L HN 8.689 - 11 L CA 56.169 - 11 L HA 3.808 - 11 L CB 42.000 - 11 L CG 26.620 - 11 L C 179.413 - 12 G N 112.388 - 12 G HN 9.367 - 12 G CA 45.636 - 12 G HA2 4.090 - 12 G HA3 3.906 - 12 G C 173.959 - 13 H N 117.801 - 13 H HN 7.903 - 13 H CA 53.932 - 13 H HA 4.958 - 13 H CB 31.280 - 13 H C 174.375 - 14 G N 110.116 - 14 G HN 8.643 - 14 G CA 45.076 - 14 G HA2 4.688 - 14 G HA3 3.579 - 14 G C 174.259 - 15 I N 120.807 - 15 I HN 8.662 - 15 I CA 59.245 - 15 I HA 4.543 - 15 I CB 41.814 - 15 I C 171.074 - 16 N N 124.034 - 16 N HN 7.855 - 16 N CA 51.229 - 16 N HA 5.323 - 16 N CB 39.111 - 16 N CG 175.960 - 16 N C 174.179 - 17 L N 125.756 - 17 L HN 9.369 - 17 L CA 54.025 - 17 L HA 4.305 - 17 L CB 41.348 - 17 L CG 27.272 - 17 L C 173.943 - 18 N N 120.506 - 18 N HN 8.072 - 18 N CA 51.881 - 18 N HA 4.836 - 18 N CB 40.695 - 18 N CG 176.892 - 18 N C 174.928 - 19 I N 124.306 - 19 I HN 8.230 - 19 I CA 60.457 - 19 I HA 3.957 - 19 I CB 37.339 - 19 I C 174.655 - 20 P CA 63.254 - 20 P HA 4.356 - 20 P CB 32.213 - 20 P CG 27.552 - 20 P C 176.612 - 21 N N 117.598 - 21 N HN 8.856 - 21 N CA 54.212 - 21 N HA 4.293 - 21 N CB 37.992 - 21 N CG 178.756 - 21 N C 173.512 - 22 F N 118.671 - 22 F HN 7.548 - 22 F CA 57.567 - 22 F HA 4.761 - 22 F CB 43.398 - 22 F C 173.585 - 23 Q N 126.922 - 23 Q HN 7.021 - 23 Q CA 53.745 - 23 Q HA 4.222 - 23 Q CB 31.450 - 23 Q CG 33.424 - 23 Q C 172.754 - 24 M N 124.340 - 24 M HN 8.419 - 24 M CA 55.517 - 24 M HA 4.084 - 24 M CB 31.280 - 24 M CG 31.933 - 24 M C 175.563 - 25 T N 117.163 - 25 T HN 6.826 - 25 T CA 60.177 - 25 T HA 4.709 - 25 T CB 72.482 - 25 T C 175.523 - 27 D N 116.510 - 27 D HN 8.128 - 27 D CA 54.376 - 27 D HA 4.740 - 27 D CB 40.788 - 27 D CG 180.434 - 27 D C 175.121 - 28 I N 120.158 - 28 I HN 7.522 - 28 I CA 59.245 - 28 I HA 4.176 - 28 I CB 35.568 - 28 I C 175.192 - 29 D N 127.844 - 29 D HN 8.953 - 29 D CA 55.051 - 29 D HA 4.959 - 29 D CB 45.948 - 29 D CG 177.824 - 29 D C 174.698 - 30 E N 116.190 - 30 E HN 7.769 - 30 E CA 54.398 - 30 E HA 5.707 - 30 E CB 34.450 - 30 E CG 34.823 - 30 E C 174.772 - 31 V N 126.091 - 31 V HN 9.105 - 31 V CA 62.228 - 31 V HA 4.755 - 31 V CB 35.382 - 31 V C 174.469 - 32 R N 127.878 - 32 R HN 9.348 - 32 R CA 55.330 - 32 R HA 5.133 - 32 R CB 33.890 - 32 R CG 28.391 - 32 R C 174.180 - 33 W N 125.098 - 33 W HN 9.335 - 33 W CA 56.542 - 33 W HA 5.446 - 33 W CB 32.213 - 33 W C 175.943 - 34 E N 123.812 - 34 E HN 9.587 - 34 E CA 54.398 - 34 E HA 5.272 - 34 E CB 34.729 - 34 E CG 36.967 - 34 E C 174.830 - 35 R N 124.100 - 35 R HN 8.753 - 35 R CA 54.957 - 35 R HA 4.515 - 35 R CB 31.280 - 35 R CG 26.620 - 35 R C 176.865 - 38 T N 120.196 - 38 T HN 8.193 - 38 T CA 62.135 - 38 T HA 4.418 - 38 T CB 70.431 - 38 T C 173.265 - 39 L N 130.918 - 39 L HN 8.773 - 39 L CA 56.187 - 39 L HA 4.364 - 39 L CB 42.373 - 39 L CG 26.992 - 39 L C 175.753 - 40 V N 124.521 - 40 V HN 8.971 - 40 V CA 62.508 - 40 V HA 4.287 - 40 V CB 32.585 - 40 V C 174.926 - 41 A N 119.016 - 41 A HN 7.882 - 41 A CA 51.788 - 41 A HA 5.430 - 41 A CB 23.823 - 41 A C 175.498 - 42 E N 122.285 - 42 E HN 9.706 - 42 E CA 55.423 - 42 E HA 5.620 - 42 E CB 34.170 - 42 E CG 34.077 - 42 E C 174.490 - 43 F N 129.178 - 43 F HN 9.359 - 43 F CA 56.076 - 43 F HA 4.970 - 43 F CB 41.814 - 43 F C 173.455 - 44 K N 130.940 - 44 K HN 8.523 - 44 K CA 54.025 - 44 K HA 4.902 - 44 K CB 35.848 - 44 K CG 25.221 - 44 K C 174.742 - 45 R N 126.187 - 45 R HN 8.176 - 45 R CA 58.500 - 45 R HA 3.741 - 45 R CB 29.975 - 45 R CG 27.738 - 45 R C 176.682 - 46 K N 116.648 - 46 K HN 8.726 - 46 K CA 58.406 - 46 K HA 3.876 - 46 K CB 30.255 - 46 K CG 25.967 - 46 K C 175.307 - 47 M N 119.075 - 47 M HN 7.990 - 47 M CA 53.745 - 47 M HA 4.825 - 47 M CB 35.568 - 47 M CG 32.119 - 47 M C 176.064 - 48 K N 125.197 - 48 K HN 8.452 - 48 K CA 54.957 - 48 K HA 4.565 - 48 K CB 31.933 - 48 K CG 24.848 - 48 K C 175.028 - 49 P CA 63.533 - 49 P HA 4.807 - 49 P CB 32.772 - 49 P CG 27.365 - 49 P C 177.078 - 50 F N 122.611 - 50 F HN 8.666 - 50 F CA 57.474 - 50 F HA 4.758 - 50 F CB 40.975 - 50 F C 174.113 - 51 L N 128.311 - 51 L HN 7.632 - 51 L CA 52.813 - 51 L HA 4.638 - 51 L CB 44.890 - 51 L CG 27.179 - 51 L C 176.985 - 52 K N 122.964 - 52 K HN 8.483 - 52 K CA 58.686 - 52 K HA 3.763 - 52 K CB 33.611 - 52 K CG 24.942 - 52 K C 175.683 - 53 S N 108.583 - 53 S HN 7.644 - 53 S CA 56.449 - 53 S HA 4.657 - 53 S CB 65.770 - 53 S C 173.653 - 54 G N 106.374 - 54 G HN 8.684 - 54 G CA 45.822 - 54 G HA2 4.325 - 54 G HA3 3.810 - 54 G C 173.813 - 55 A N 122.172 - 55 A HN 7.957 - 55 A CA 53.201 - 55 A HA 4.055 - 55 A CB 18.976 - 55 A C 176.466 - 56 F N 115.265 - 56 F HN 7.200 - 56 F CA 55.703 - 56 F HA 5.441 - 56 F CB 43.678 - 56 F C 174.170 - 57 E N 119.127 - 57 E HN 8.853 - 57 E CA 55.610 - 57 E HA 4.487 - 57 E CB 34.450 - 57 E CG 36.314 - 57 E C 173.794 - 58 I N 123.663 - 58 I HN 8.569 - 58 I CA 58.779 - 58 I HA 5.061 - 58 I CB 40.695 - 58 I C 175.254 - 59 L N 129.670 - 59 L HN 8.911 - 59 L CA 54.398 - 59 L HA 4.495 - 59 L CB 41.907 - 59 L CG 27.645 - 59 L C 178.942 - 60 A N 123.163 - 60 A HN 8.483 - 60 A CA 54.771 - 60 A HA 4.019 - 60 A CB 18.137 - 60 A C 177.750 - 61 N N 112.462 - 61 N HN 7.545 - 61 N CA 52.440 - 61 N HA 4.464 - 61 N CB 37.712 - 61 N CG 176.892 - 61 N C 175.587 - 62 G N 108.221 - 62 G HN 8.178 - 62 G CA 44.797 - 62 G HA2 4.295 - 62 G HA3 3.239 - 62 G C 172.018 - 63 D N 119.873 - 63 D HN 7.824 - 63 D CA 55.051 - 63 D HA 4.736 - 63 D CB 40.882 - 63 D CG 179.781 - 63 D C 173.723 - 64 L N 121.390 - 64 L HN 7.245 - 64 L CA 53.093 - 64 L HA 4.377 - 64 L CB 42.466 - 64 L CG 26.153 - 64 L C 174.134 - 65 K N 128.238 - 65 K HN 9.013 - 65 K CA 54.491 - 65 K HA 5.036 - 65 K CB 35.195 - 65 K CG 24.662 - 65 K C 175.428 - 66 I N 127.553 - 66 I HN 8.612 - 66 I CA 60.737 - 66 I HA 4.284 - 66 I CB 38.551 - 66 I C 176.329 - 67 K N 125.723 - 67 K HN 7.933 - 67 K CA 59.711 - 67 K HA 3.742 - 67 K CB 33.145 - 67 K CG 25.967 - 67 K C 176.391 - 68 N N 117.092 - 68 N HN 8.403 - 68 N CA 53.093 - 68 N HA 3.974 - 68 N CB 39.483 - 68 N CG 176.673 - 68 N C 172.884 - 69 L N 124.037 - 69 L HN 8.068 - 69 L CA 56.915 - 69 L HA 4.078 - 69 L CB 42.839 - 69 L CG 26.806 - 69 L C 177.159 - 70 T N 117.965 - 70 T HN 8.882 - 70 T CA 59.898 - 70 T HA 4.759 - 70 T CB 72.575 - 70 T C 175.700 - 71 R N 120.922 - 71 R HN 9.003 - 71 R CA 59.898 - 71 R HA 3.872 - 71 R CB 29.602 - 71 R CG 28.764 - 71 R C 178.548 - 72 D N 117.035 - 72 D HN 7.969 - 72 D CA 55.610 - 72 D HA 4.550 - 72 D CB 40.602 - 72 D CG 180.061 - 72 D C 176.156 - 73 D N 116.210 - 73 D HN 7.631 - 73 D CA 55.051 - 73 D HA 4.806 - 73 D CB 42.093 - 73 D CG 178.383 - 73 D C 177.048 - 74 S N 115.578 - 74 S HN 7.460 - 74 S CA 59.059 - 74 S HA 4.218 - 74 S CB 64.093 - 74 S C 173.121 - 75 G N 111.291 - 75 G HN 8.783 - 75 G CA 44.424 - 75 G HA2 4.500 - 75 G HA3 3.941 - 75 G C 172.389 - 76 T N 117.425 - 76 T HN 8.347 - 76 T CA 63.160 - 76 T HA 5.147 - 76 T CB 69.872 - 76 T C 174.791 - 77 Y N 130.033 - 77 Y HN 9.907 - 77 Y CA 57.101 - 77 Y HA 5.177 - 77 Y CB 40.975 - 77 Y C 174.359 - 78 N N 121.773 - 78 N HN 9.596 - 78 N CA 52.651 - 78 N HA 5.599 - 78 N CB 42.746 - 78 N CG 176.799 - 78 N C 173.801 - 79 V N 126.460 - 79 V HN 9.164 - 79 V CA 57.381 - 79 V HA 5.069 - 79 V CB 32.399 - 79 V C 173.164 - 80 T N 121.053 - 80 T HN 8.375 - 80 T CA 59.898 - 80 T HA 4.912 - 80 T CB 71.270 - 80 T C 172.769 - 81 V N 123.773 - 81 V HN 7.741 - 81 V CA 60.271 - 81 V HA 5.011 - 81 V CB 35.382 - 81 V C 174.702 - 82 Y N 125.323 - 82 Y HN 9.173 - 82 Y CA 56.262 - 82 Y HA 5.633 - 82 Y CB 42.466 - 82 Y C 177.030 - 83 S N 119.321 - 83 S HN 9.299 - 83 S CA 57.101 - 83 S HA 5.373 - 83 S CB 65.491 - 83 S C 176.818 - 84 T N 116.235 - 84 T HN 8.698 - 84 T CA 65.398 - 84 T HA 3.964 - 84 T CB 69.126 - 84 T C 175.153 - 85 N N 118.614 - 85 N HN 8.210 - 85 N CA 52.627 - 85 N HA 4.850 - 85 N CB 37.712 - 85 N CG 177.637 - 85 N C 176.273 - 86 G N 108.575 - 86 G HN 8.229 - 86 G CA 45.263 - 86 G HA2 4.356 - 86 G HA3 3.752 - 86 G C 174.497 - 87 T N 117.688 - 87 T HN 7.724 - 87 T CA 63.533 - 87 T HA 4.190 - 87 T CB 69.406 - 87 T C 173.717 - 88 R N 128.693 - 88 R HN 8.977 - 88 R CA 56.076 - 88 R HA 4.128 - 88 R CB 29.975 - 88 R CG 26.992 - 88 R C 175.790 - 89 I N 127.107 - 89 I HN 8.616 - 89 I CA 61.709 - 89 I HA 4.190 - 89 I CB 39.017 - 89 I C 175.762 - 90 L N 119.016 - 90 L HN 7.179 - 90 L CA 55.423 - 90 L HA 4.472 - 90 L CB 45.449 - 90 L CG 26.713 - 90 L C 174.380 - 91 N N 122.614 - 91 N HN 8.421 - 91 N CA 53.000 - 91 N HA 5.379 - 91 N CB 40.695 - 91 N CG 176.333 - 91 N C 173.451 - 92 K N 124.707 - 92 K HN 8.672 - 92 K CA 54.118 - 92 K HA 4.751 - 92 K CB 36.967 - 92 K CG 25.221 - 92 K C 173.258 - 93 A N 125.302 - 93 A HN 8.288 - 93 A CA 50.669 - 93 A HA 5.469 - 93 A CB 21.586 - 93 A C 176.944 - 94 L N 124.393 - 94 L HN 9.434 - 94 L CA 53.932 - 94 L HA 4.928 - 94 L CB 45.822 - 94 L CG 27.925 - 94 L C 174.671 - 95 D N 123.808 - 95 D HN 8.729 - 95 D CA 53.279 - 95 D HA 5.091 - 95 D CB 41.814 - 95 D CG 179.408 - 95 D C 173.537 - 96 L N 128.342 - 96 L HN 8.991 - 96 L CA 54.408 - 96 L HA 4.989 - 96 L CB 43.398 - 96 L CG 28.484 - 96 L C 175.790 - 97 R N 129.308 - 97 R HN 8.890 - 97 R CA 53.652 - 97 R HA 4.503 - 97 R CB 32.399 - 97 R CG 26.806 - 97 R C 174.096 - 98 I N 120.755 - 98 I HN 8.387 - 98 I CA 58.779 - 98 I HA 4.702 - 98 I CB 38.085 - 98 I C 176.762 - 99 L N 130.468 - 99 L HN 8.848 - 99 L CA 55.237 - 99 L HA 4.507 - 99 L CB 43.119 - 99 L CG 27.194 - 99 L C 175.704 - 100 E N 129.032 - 100 E HN 8.116 - 100 E CA 57.661 - 100 E HA 4.247 - 100 E CB 31.001 - 100 E CG 35.848 - 100 E C 180.713 - 2 R CA 56.372 - 2 R HA 4.380 - 2 R CB 35.156 - 3 D CA 54.845 - 3 D HA 4.678 - 3 D CB 41.406 - 4 S CA 58.686 - 4 S HA 4.618 - 4 S CB 64.241 - 5 G N 111.686 - 5 G HN 8.590 - 5 G CA 45.594 - 5 G HA2 4.228 - 5 G HA3 4.009 - 6 T N 118.900 - 6 T HN 7.995 - 6 T CA 62.628 - 6 T HA 4.854 - 6 T CB 70.711 - 7 V N 128.862 - 7 V HN 9.008 - 7 V CA 61.119 - 7 V HA 4.278 - 7 V CB 34.543 - 8 W N 126.590 - 8 W HN 8.501 - 8 W CA 55.858 - 8 W HA 5.259 - 8 W CB 30.990 - 9 G N 109.487 - 9 G HN 8.821 - 9 G CA 44.040 - 9 G HA2 4.603 - 9 G HA3 3.235 - 10 A N 125.226 - 10 A HN 8.255 - 10 A CA 50.355 - 10 A HA 4.816 - 10 A CB 20.342 - 11 L N 122.897 - 11 L HN 8.645 - 11 L CA 56.002 - 11 L HA 3.759 - 11 L CB 41.917 - 11 L CG 26.603 - 12 G N 112.315 - 12 G HN 9.290 - 12 G CA 45.490 - 12 G HA2 4.066 - 12 G HA3 4.066 - 13 H N 119.814 - 13 H HN 7.813 - 14 G N 109.903 - 14 G HN 8.593 - 14 G CA 45.024 - 14 G HA2 4.652 - 14 G HA3 3.496 - 15 I N 121.113 - 15 I HN 8.631 - 15 I CA 59.224 - 15 I HA 4.486 - 15 I CB 41.755 - 16 N N 124.035 - 16 N HN 7.854 - 16 N CA 51.147 - 16 N HA 5.283 - 16 N CB 39.062 - 17 L N 125.977 - 17 L HN 9.378 - 17 L CA 53.886 - 17 L HA 4.261 - 17 L CB 41.244 - 18 N N 120.314 - 18 N HN 7.996 - 18 N CA 51.829 - 18 N HA 4.823 - 18 N CB 40.923 - 19 I N 125.303 - 19 I HN 8.481 - 19 I CA 60.722 - 19 I HA 3.880 - 19 I CB 37.287 - 20 P CA 63.289 - 20 P HA 4.308 - 20 P CB 32.305 - 20 P CG 27.313 - 21 N N 117.703 - 21 N HN 8.847 - 21 N CA 54.230 - 21 N HA 4.251 - 21 N CB 37.951 - 22 F N 118.871 - 22 F HN 7.558 - 22 F CA 57.567 - 22 F HA 4.733 - 23 Q N 127.157 - 23 Q HN 7.010 - 23 Q CA 53.633 - 23 Q HA 4.189 - 23 Q CB 31.197 - 23 Q CG 33.379 - 24 M N 124.495 - 24 M HN 8.414 - 24 M CA 55.576 - 24 M HA 4.054 - 24 M CG 31.805 - 25 T N 117.506 - 25 T HN 6.819 - 25 T CA 60.035 - 25 T HA 4.654 - 25 T CB 72.316 - 27 D N 116.577 - 27 D HN 8.144 - 27 D CA 54.470 - 27 D HA 4.682 - 27 D CB 40.989 - 28 I N 120.454 - 28 I HN 7.474 - 28 I CA 59.408 - 28 I HA 4.109 - 28 I CB 35.640 - 29 D N 128.700 - 29 D HN 8.874 - 29 D CA 55.080 - 29 D HA 4.984 - 29 D CB 45.899 - 30 E N 116.641 - 30 E HN 7.700 - 30 E CA 54.698 - 30 E HA 5.622 - 30 E CB 35.135 - 30 E CG 36.156 - 31 V N 125.181 - 31 V HN 9.011 - 31 V CA 62.097 - 31 V HA 4.687 - 31 V CB 35.540 - 32 R N 127.606 - 32 R HN 9.206 - 32 R CA 55.240 - 32 R HA 5.156 - 32 R CB 33.942 - 32 R CG 28.297 - 33 W N 125.302 - 33 W HN 9.303 - 33 W CA 56.461 - 33 W HA 5.440 - 33 W CB 32.323 - 34 E N 123.846 - 34 E HN 9.555 - 34 E CA 54.470 - 34 E HA 5.182 - 34 E CB 35.495 - 34 E CG 36.836 - 35 R N 123.812 - 35 R HN 8.757 - 35 R CA 54.999 - 35 R HA 4.453 - 35 R CB 31.249 - 35 R CG 26.596 - 38 T N 120.642 - 38 T HN 8.174 - 38 T CB 70.244 - 39 L N 131.023 - 39 L HN 8.706 - 39 L CA 56.210 - 39 L HA 4.290 - 39 L CB 42.255 - 39 L CG 27.038 - 40 V N 125.287 - 40 V HN 8.945 - 40 V CA 62.647 - 40 V HA 4.199 - 40 V CB 32.616 - 41 A N 119.576 - 41 A HN 7.892 - 41 A CA 51.891 - 41 A HA 5.280 - 41 A CB 23.719 - 42 E N 122.030 - 42 E HN 9.434 - 42 E CA 55.672 - 42 E HA 5.512 - 42 E CB 35.338 - 42 E CG 36.152 - 43 F N 128.350 - 43 F HN 9.469 - 44 K N 129.396 - 44 K HN 8.297 - 44 K CB 35.547 - 44 K CG 25.241 - 45 R N 125.463 - 45 R HN 8.197 - 45 R CA 58.654 - 45 R HA 3.677 - 45 R CG 27.624 - 46 K N 116.506 - 46 K HN 8.664 - 46 K CA 58.112 - 46 K HA 3.928 - 46 K CB 30.058 - 46 K CG 25.811 - 47 M N 118.977 - 47 M HN 7.863 - 47 M CA 53.775 - 47 M HA 4.782 - 47 M CB 35.133 - 47 M CG 32.240 - 48 K N 124.476 - 48 K HN 8.378 - 48 K CB 32.026 - 48 K CG 27.724 - 49 P CA 63.462 - 49 P HA 4.784 - 49 P CB 32.751 - 49 P CG 27.361 - 50 F N 123.071 - 50 F HN 8.713 - 50 F CA 57.546 - 50 F HA 4.719 - 51 L N 127.890 - 51 L HN 7.632 - 51 L CA 52.992 - 51 L HA 4.572 - 51 L CB 44.713 - 51 L CG 27.163 - 52 K CA 58.637 - 52 K HA 3.786 - 52 K CB 33.476 - 52 K CG 24.843 - 53 S N 109.983 - 53 S HN 7.685 - 53 S CA 56.660 - 53 S HA 4.596 - 53 S CB 65.523 - 54 G CA 45.760 - 54 G HA2 4.269 - 54 G HA3 3.781 - 55 A N 122.575 - 55 A HN 8.004 - 55 A CA 53.087 - 55 A HA 4.000 - 55 A CB 19.014 - 56 F N 119.776 - 56 F HN 8.209 - 56 F CA 55.689 - 56 F HA 5.404 - 57 E N 119.665 - 57 E HN 8.826 - 57 E CA 55.758 - 57 E HA 4.488 - 57 E CB 34.578 - 57 E CG 36.524 - 58 I N 123.955 - 58 I HN 8.522 - 58 I CA 58.968 - 58 I HA 4.976 - 58 I CB 40.324 - 59 L N 130.105 - 59 L HN 8.954 - 59 L CA 54.411 - 59 L HA 4.435 - 59 L CB 41.840 - 59 L CG 27.539 - 60 A N 123.084 - 60 A HN 8.432 - 60 A CA 54.819 - 60 A HA 3.966 - 60 A CB 18.282 - 61 N N 112.858 - 61 N HN 7.581 - 61 N CA 52.364 - 61 N HA 4.445 - 61 N CB 37.768 - 62 G N 108.971 - 62 G HN 8.175 - 62 G CA 44.797 - 62 G HA2 4.261 - 62 G HA3 3.181 - 63 D N 120.481 - 63 D HN 7.737 - 63 D CA 55.435 - 63 D HA 4.679 - 63 D CB 40.934 - 64 L N 121.251 - 64 L HN 7.254 - 64 L CA 53.149 - 64 L HA 4.313 - 64 L CB 42.383 - 64 L CG 26.415 - 65 K N 128.494 - 65 K HN 9.014 - 65 K CA 54.442 - 65 K HA 4.975 - 65 K CB 35.192 - 65 K CG 24.620 - 66 I N 127.763 - 66 I HN 8.592 - 66 I CB 38.512 - 67 K N 125.852 - 67 K HN 7.843 - 67 K CA 59.699 - 67 K HA 3.696 - 67 K CB 33.085 - 67 K CG 25.966 - 68 N N 117.178 - 68 N HN 8.426 - 68 N CA 53.085 - 68 N HA 3.941 - 68 N CB 39.591 - 69 L N 124.213 - 69 L HN 8.090 - 69 L CA 56.993 - 69 L HA 4.014 - 69 L CB 42.746 - 69 L CG 26.826 - 70 T N 118.870 - 70 T HN 9.229 - 70 T CA 60.001 - 70 T HA 4.735 - 70 T CB 73.041 - 71 R N 120.973 - 71 R HN 8.966 - 71 R CA 59.987 - 71 R HA 3.835 - 72 D N 117.379 - 72 D HN 7.802 - 72 D CA 55.656 - 72 D HA 4.453 - 72 D CB 40.691 - 73 D N 116.492 - 73 D HN 7.574 - 73 D CA 55.340 - 73 D HA 4.767 - 73 D CB 42.180 - 74 S N 115.373 - 74 S HN 7.399 - 74 S CA 59.023 - 74 S HA 4.165 - 74 S CB 64.087 - 75 G N 111.378 - 75 G HN 8.731 - 75 G CA 44.403 - 75 G HA2 4.416 - 75 G HA3 3.911 - 76 T N 117.787 - 76 T HN 8.325 - 76 T CA 63.156 - 76 T HA 5.119 - 76 T CB 69.882 - 77 Y N 130.443 - 77 Y HN 9.913 - 77 Y CA 57.106 - 77 Y HA 5.179 - 78 N N 121.814 - 78 N HN 9.594 - 78 N CA 52.545 - 78 N HA 5.571 - 78 N CB 42.914 - 79 V N 126.317 - 79 V HN 9.107 - 79 V CA 57.433 - 79 V HA 5.020 - 79 V CB 32.396 - 80 T N 120.809 - 80 T HN 8.358 - 80 T CA 60.354 - 80 T HA 4.846 - 80 T CB 71.177 - 81 V N 124.033 - 81 V HN 7.741 - 81 V CA 60.388 - 81 V HA 4.963 - 81 V CB 35.347 - 82 Y N 125.619 - 82 Y HN 9.227 - 82 Y CA 56.425 - 82 Y HA 5.554 - 83 S N 119.106 - 83 S HN 9.226 - 83 S CA 57.091 - 83 S HA 5.330 - 83 S CB 65.484 - 84 T N 116.537 - 84 T HN 8.722 - 84 T CA 65.233 - 84 T HA 3.952 - 84 T CB 69.002 - 85 N CA 52.688 - 85 N HA 4.782 - 85 N CB 37.824 - 85 N CG 177.476 - 86 G N 108.697 - 86 G HN 8.228 - 86 G CA 45.412 - 86 G HA2 4.270 - 86 G HA3 3.773 - 87 T N 117.633 - 87 T HN 7.699 - 87 T CA 63.429 - 87 T HA 4.146 - 87 T CB 69.519 - 88 R N 128.784 - 88 R HN 8.951 - 88 R CA 56.166 - 88 R HA 4.071 - 88 R CB 30.043 - 88 R CG 27.002 - 89 I N 128.069 - 89 I HN 8.646 - 89 I CA 61.352 - 89 I HA 4.144 - 89 I CB 38.946 - 90 L N 118.980 - 90 L HN 7.169 - 90 L CA 55.361 - 90 L HA 4.445 - 90 L CB 45.283 - 90 L CG 26.598 - 91 N N 122.581 - 91 N HN 8.376 - 91 N CA 53.117 - 91 N HA 5.377 - 91 N CB 40.938 - 92 K N 124.922 - 92 K HN 8.632 - 92 K CA 54.171 - 92 K HA 4.679 - 92 K CB 36.969 - 93 A N 125.304 - 93 A HN 8.222 - 93 A CA 50.571 - 93 A HA 5.452 - 93 A CB 21.568 - 94 L N 124.585 - 94 L HN 9.427 - 94 L CA 54.015 - 94 L HA 4.865 - 94 L CB 45.820 - 94 L CG 27.944 - 95 D N 124.358 - 95 D HN 8.687 - 95 D CA 53.425 - 95 D HA 5.048 - 95 D CB 41.923 - 96 L N 128.281 - 96 L HN 8.942 - 96 L CA 54.107 - 96 L HA 4.966 - 96 L CB 43.345 - 96 L CG 28.549 - 97 R N 129.546 - 97 R HN 8.890 - 97 R CA 53.630 - 97 R HA 4.451 - 97 R CB 32.440 - 98 I N 122.005 - 98 I HN 8.361 - 98 I CA 59.085 - 98 I HA 4.638 - 98 I CB 37.969 - 99 L N 130.698 - 99 L HN 8.794 - 99 L CA 55.222 - 99 L HA 4.533 - 99 L CB 42.953 - 99 L CG 27.189 - 100 E N 130.086 - 100 E HN 8.069 - 100 E CA 57.847 - 100 E HA 4.194 - 100 E CB 31.249 - 100 E CG 36.380 - -S2 -2 0.52890425707 R -3 0.545910790703 D -4 0.606513042209 S -5 0.677458130551 G -6 0.771598978407 T -7 0.848853062731 V -8 0.864070743946 W -9 0.865703365733 G -10 0.833664773652 A -11 0.784140757206 L -12 0.741201868887 G -13 0.759901090329 H -14 0.80735669457 G -15 0.865720444199 I -16 0.853310065019 N -17 0.822727404959 L -18 0.726770492194 N -19 0.696134120688 I -20 0.687874223085 P -21 0.766830028854 N -22 0.813428035802 F -23 0.852740850108 Q -24 0.837149055102 M -25 0.810881942478 T -27 0.753762210865 D -28 0.784303636657 I -29 0.840949070116 D -30 0.891178401678 E -31 0.894394554791 V -32 0.894984711371 R -33 0.880323288821 W -34 0.870260110197 E -35 0.82951976844 R -38 0.743751949586 T -39 0.774359156468 L -40 0.824145919491 V -41 0.889859542232 A -42 0.910768308152 E -43 0.908342682843 F -44 0.892097648529 K -45 0.866706766525 R -46 0.840837518937 K -47 0.795964894684 M -48 0.751065296258 K -49 0.740403442705 P -50 0.764016075782 F -51 0.815914801005 L -52 0.830366178248 K -53 0.812653153585 S -54 0.793687859062 G -55 0.801022487861 A -56 0.84045465438 F -57 0.860493998475 E -58 0.859893932843 I -59 0.82289310592 L -60 0.808763536734 A -61 0.80511190876 N -62 0.829058596107 G -63 0.851298589045 D -64 0.864966208325 L -65 0.869165500174 K -66 0.856336009198 I -67 0.842505003517 K -68 0.833230150599 N -69 0.839839347018 L -70 0.85777143377 T -71 0.869502061988 R -72 0.853719192452 D -73 0.827009596833 D -74 0.806636966826 S -75 0.818779767484 G -76 0.845585217365 T -77 0.884759313912 Y -78 0.907672777496 N -79 0.921503890989 V -80 0.912324407363 T -81 0.907165209837 V -82 0.896577545953 Y -83 0.877555913734 S -84 0.814507148022 T -85 0.750902054212 N -86 0.71589720557 G -87 0.716785322958 T -88 0.738148293363 R -89 0.764933850293 I -90 0.811490212704 L -91 0.855662226146 N -92 0.890690626122 K -93 0.893575716546 A -94 0.889620641661 L -95 0.878178671868 D -96 0.875902017289 L -97 0.863799052191 R -98 0.850884088764 I -99 0.835824786806 L -100 0.832303503977 E - -pH -3.00 diff --git a/train_model/shifts/4113.tab b/train_model/shifts/4113.tab deleted file mode 100644 index 0f4b34d..0000000 --- a/train_model/shifts/4113.tab +++ /dev/null @@ -1,772 +0,0 @@ -REMARK 21 Y HN 9.940 47.493 27.919 -REMARK 21 Y HA 4.070 47.493 27.919 -REMARK 21 Y C 176.100 47.493 27.919 -REMARK 21 Y CA 62.040 47.493 27.919 -REMARK 21 Y CB 37.400 47.493 27.919 -REMARK 21 Y N 123.340 47.493 27.919 -REMARK 22 T HN 7.140 52.220 27.919 -REMARK 22 T HA 4.170 52.220 27.919 -REMARK 22 T C 173.500 52.220 27.919 -REMARK 22 T CA 60.650 52.220 27.919 -REMARK 22 T CB 68.510 52.220 27.919 -REMARK 22 T N 105.140 52.220 27.919 -REMARK 23 C HN 7.230 51.163 27.919 -REMARK 23 C HA 4.950 51.163 27.919 -REMARK 23 C CA 55.620 51.163 27.919 -REMARK 23 C CB 30.460 51.163 27.919 -REMARK 23 C N 127.840 51.163 27.919 -REMARK 24 P HA 4.090 51.507 27.919 -REMARK 24 P C 179.100 51.507 27.919 -REMARK 24 P CA 64.350 51.507 27.919 -REMARK 24 P CB 32.000 51.507 27.919 -REMARK 24 P CG 26.480 51.507 27.919 -REMARK 107 T HN 8.350 51.037 27.919 -REMARK 107 T HA 4.370 51.037 27.919 -REMARK 107 T C 173.600 51.037 27.919 -REMARK 107 T CA 61.220 51.037 27.919 -REMARK 107 T CB 69.350 51.037 27.919 -REMARK 107 T N 116.140 51.037 27.919 - -DATA SEQUENCE MAEEFVQQRL ANNKVTIFVK YTCPFCRNAL DILNKFSFKR GAYEIVDIKE -DATA SEQUENCE FKPENELRDY FEQITGGRTV PRIFFGKTSI GGYSDLLEID NMDALGDILS -DATA SEQUENCE SIGVLRTC - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 E HA 2.650 - 3 E C 177.000 - 3 E CA 59.090 - 3 E CB 29.580 - 3 E CG 35.230 - 4 E HN 8.770 - 4 E HA 3.960 - 4 E C 177.500 - 4 E CA 59.120 - 4 E CB 28.290 - 4 E CG 36.720 - 4 E N 118.340 - 5 F HN 7.400 - 5 F HA 4.090 - 5 F C 176.300 - 5 F CA 60.010 - 5 F CB 39.200 - 5 F N 119.740 - 6 V HN 7.030 - 6 V HA 3.610 - 6 V C 177.900 - 6 V CA 64.570 - 6 V CB 33.020 - 6 V N 114.740 - 7 Q HN 8.820 - 7 Q HA 3.620 - 7 Q C 179.400 - 7 Q CA 58.310 - 7 Q CB 27.170 - 7 Q CG 33.300 - 7 Q N 114.940 - 8 Q HN 7.940 - 8 Q HA 4.120 - 8 Q C 176.900 - 8 Q CA 57.490 - 8 Q CB 28.270 - 8 Q CG 34.490 - 8 Q N 114.840 - 9 R HN 7.260 - 9 R HA 4.220 - 9 R C 175.600 - 9 R CA 54.880 - 9 R CB 30.870 - 9 R CG 26.760 - 9 R N 115.240 - 10 L HN 6.940 - 10 L HA 4.430 - 10 L C 176.500 - 10 L CA 53.510 - 10 L CB 42.530 - 10 L CG 25.290 - 10 L N 117.440 - 11 A HN 8.150 - 11 A HA 4.320 - 11 A C 175.500 - 11 A CA 51.040 - 11 A CB 22.360 - 11 A N 121.940 - 12 N HN 8.590 - 12 N HA 4.440 - 12 N CA 54.330 - 12 N CB 38.140 - 12 N N 116.440 - 13 N HA 4.580 - 13 N C 172.700 - 13 N CA 53.130 - 13 N CB 37.220 - 14 K HN 6.820 - 14 K HA 4.810 - 14 K C 175.700 - 14 K CA 55.160 - 14 K CB 36.770 - 14 K N 115.840 - 15 V HN 9.310 - 15 V HA 5.030 - 15 V C 174.100 - 15 V CA 61.610 - 15 V CB 33.000 - 15 V N 131.640 - 16 T HN 9.010 - 16 T HA 5.200 - 16 T C 172.700 - 16 T CA 61.330 - 16 T CB 69.420 - 16 T N 125.040 - 17 I HN 8.750 - 17 I HA 5.510 - 17 I C 171.800 - 17 I CA 57.350 - 17 I CB 41.850 - 17 I N 125.240 - 18 F HN 9.040 - 18 F HA 5.390 - 18 F C 176.100 - 18 F CA 56.110 - 18 F CB 40.300 - 18 F N 127.940 - 19 V HN 9.290 - 19 V HA 5.110 - 19 V C 175.000 - 19 V CA 58.900 - 19 V CB 36.720 - 19 V N 112.840 - 20 K HN 7.650 - 20 K HA 4.730 - 20 K C 177.600 - 20 K CA 57.290 - 20 K CB 36.240 - 20 K CG 26.310 - 20 K N 117.140 - 25 F HN 8.880 - 25 F HA 3.880 - 25 F C 179.000 - 25 F CA 60.760 - 25 F CB 37.860 - 25 F N 124.640 - 26 C HN 9.490 - 26 C HA 3.850 - 26 C C 176.500 - 26 C CA 64.470 - 26 C CB 29.070 - 26 C N 125.540 - 27 R HN 8.220 - 27 R HA 3.910 - 27 R C 178.300 - 27 R CA 60.090 - 27 R CB 29.410 - 27 R CG 27.190 - 27 R N 119.140 - 28 N HN 8.040 - 28 N HA 4.490 - 28 N C 178.200 - 28 N CA 55.440 - 28 N CB 37.720 - 28 N N 118.040 - 29 A HN 8.210 - 29 A HA 4.210 - 29 A C 178.500 - 29 A CA 55.100 - 29 A CB 18.540 - 29 A N 123.340 - 30 L HN 8.440 - 30 L HA 4.070 - 30 L C 179.800 - 30 L CA 57.410 - 30 L CB 40.520 - 30 L CG 26.530 - 30 L N 118.140 - 31 D HN 8.130 - 31 D HA 4.500 - 31 D C 179.100 - 31 D CA 57.160 - 31 D CB 40.100 - 31 D N 120.140 - 32 I HN 7.560 - 32 I HA 3.780 - 32 I C 177.900 - 32 I CA 65.240 - 32 I CB 37.660 - 32 I N 120.940 - 33 L HN 7.730 - 33 L HA 4.320 - 33 L C 177.700 - 33 L CA 57.630 - 33 L CB 40.690 - 33 L CG 28.020 - 33 L N 117.840 - 34 N HN 8.270 - 34 N HA 4.900 - 34 N C 175.800 - 34 N CA 53.830 - 34 N CB 38.330 - 34 N N 115.040 - 35 K HN 7.300 - 35 K HA 3.960 - 35 K C 176.000 - 35 K CA 57.500 - 35 K CB 31.760 - 35 K CG 24.340 - 35 K N 116.740 - 36 F HN 7.470 - 36 F HA 4.170 - 36 F C 173.400 - 36 F CA 57.240 - 36 F CB 39.770 - 36 F N 119.140 - 37 S HN 8.500 - 37 S HA 4.630 - 37 S C 173.800 - 37 S CA 55.870 - 37 S CB 62.830 - 37 S N 116.340 - 38 F HN 8.680 - 38 F HA 5.010 - 38 F C 177.900 - 38 F CA 58.030 - 38 F CB 41.220 - 38 F N 125.640 - 39 K HN 8.580 - 39 K HA 4.090 - 39 K C 176.900 - 39 K CA 56.450 - 39 K CB 33.740 - 39 K CG 26.030 - 39 K N 122.240 - 40 R HN 8.850 - 40 R HA 4.150 - 40 R C 177.900 - 40 R CA 58.100 - 40 R CB 29.290 - 40 R CG 26.610 - 40 R N 125.140 - 41 G HN 9.000 - 41 G HA2 4.240 - 41 G HA3 3.790 - 41 G C 174.100 - 41 G CA 45.420 - 41 G N 115.940 - 42 A HN 8.000 - 42 A HA 4.610 - 42 A C 174.400 - 42 A CA 52.120 - 42 A CB 20.450 - 42 A N 121.240 - 43 Y HN 7.530 - 43 Y HA 5.700 - 43 Y C 174.600 - 43 Y CA 53.920 - 43 Y CB 40.080 - 43 Y N 119.840 - 44 E HN 8.740 - 44 E HA 4.240 - 44 E C 171.900 - 44 E CA 54.870 - 44 E CB 33.720 - 44 E CG 35.620 - 44 E N 131.240 - 45 I HN 8.250 - 45 I HA 4.160 - 45 I C 176.000 - 45 I CA 59.670 - 45 I CB 38.940 - 45 I N 128.340 - 46 V HN 9.250 - 46 V HA 4.080 - 46 V C 174.100 - 46 V CA 60.840 - 46 V CB 32.670 - 46 V N 130.740 - 47 D HN 8.930 - 47 D HA 4.910 - 47 D C 178.900 - 47 D CA 52.610 - 47 D CB 41.240 - 47 D N 128.840 - 48 I HN 9.170 - 48 I HA 4.520 - 48 I C 177.800 - 48 I CA 62.870 - 48 I CB 37.620 - 48 I N 120.540 - 49 K HN 8.810 - 49 K HA 4.200 - 49 K C 176.900 - 49 K CA 58.820 - 49 K CB 31.680 - 49 K CG 24.540 - 49 K N 124.240 - 50 E HN 8.100 - 50 E HA 4.250 - 50 E C 176.000 - 50 E CA 56.310 - 50 E CB 29.900 - 50 E CG 36.390 - 50 E N 116.140 - 51 F HN 7.700 - 51 F HA 3.940 - 51 F C 174.200 - 51 F CA 58.710 - 51 F CB 39.100 - 51 F N 121.840 - 52 K HN 7.180 - 52 K HA 4.570 - 52 K CA 52.240 - 52 K CB 34.540 - 52 K CG 24.290 - 52 K N 128.340 - 53 P HA 4.610 - 53 P C 177.200 - 53 P CA 61.740 - 53 P CB 33.430 - 53 P CG 24.730 - 54 E HN 9.520 - 54 E HA 3.960 - 54 E C 178.700 - 54 E CA 59.910 - 54 E CB 29.790 - 54 E CG 36.410 - 54 E N 127.040 - 55 N HN 9.140 - 55 N HA 4.240 - 55 N C 176.500 - 55 N CA 56.540 - 55 N CB 36.860 - 55 N N 116.340 - 56 E HN 7.190 - 56 E HA 4.170 - 56 E C 179.400 - 56 E CA 58.700 - 56 E CB 29.900 - 56 E CG 36.760 - 56 E N 118.740 - 57 L HN 6.980 - 57 L HA 3.570 - 57 L C 177.100 - 57 L CA 56.900 - 57 L CB 40.290 - 57 L CG 26.040 - 57 L N 121.340 - 58 R HN 7.900 - 58 R HA 4.070 - 58 R C 178.300 - 58 R CA 59.900 - 58 R CB 30.010 - 58 R CG 27.790 - 58 R N 117.840 - 59 D HN 8.220 - 59 D HA 4.300 - 59 D C 178.500 - 59 D CA 57.030 - 59 D CB 39.580 - 59 D N 118.740 - 60 Y HN 7.640 - 60 Y HA 4.270 - 60 Y C 177.500 - 60 Y CA 61.570 - 60 Y CB 38.110 - 60 Y N 122.640 - 61 F HN 8.880 - 61 F HA 4.350 - 61 F C 180.700 - 61 F CA 57.860 - 61 F CB 36.480 - 61 F N 117.640 - 62 E HN 8.620 - 62 E HA 3.490 - 62 E C 178.500 - 62 E CA 59.990 - 62 E CB 29.050 - 62 E CG 36.050 - 62 E N 126.540 - 63 Q HN 7.860 - 63 Q HA 3.970 - 63 Q C 178.300 - 63 Q CA 58.910 - 63 Q CB 28.560 - 63 Q CG 33.290 - 63 Q N 120.640 - 64 I HN 7.660 - 64 I HA 4.550 - 64 I C 177.500 - 64 I CA 62.060 - 64 I CB 39.210 - 64 I N 108.040 - 65 T HN 8.510 - 65 T HA 4.880 - 65 T C 175.400 - 65 T CA 61.080 - 65 T CB 72.020 - 65 T N 111.440 - 66 G HN 7.850 - 66 G HA2 4.350 - 66 G HA3 3.830 - 66 G C 173.200 - 66 G CA 45.420 - 66 G N 111.840 - 67 G HN 7.510 - 67 G HA2 4.550 - 67 G HA3 3.480 - 67 G C 170.800 - 67 G CA 44.120 - 67 G N 107.740 - 68 R HN 8.350 - 68 R HA 4.490 - 68 R C 176.100 - 68 R CA 56.530 - 68 R CB 33.840 - 68 R CG 27.550 - 68 R N 116.040 - 69 T HN 7.200 - 69 T HA 4.350 - 69 T C 174.700 - 69 T CA 60.090 - 69 T CB 69.950 - 69 T N 107.840 - 70 V HN 7.950 - 70 V HA 4.050 - 70 V CA 59.300 - 70 V CB 31.010 - 70 V N 112.840 - 71 P HA 5.360 - 71 P C 176.300 - 71 P CA 61.040 - 71 P CB 35.040 - 71 P CG 25.320 - 72 R HN 7.880 - 72 R HA 4.780 - 72 R C 175.300 - 72 R CA 54.520 - 72 R CB 34.690 - 72 R CG 22.710 - 72 R N 119.640 - 73 I HN 8.480 - 73 I HA 4.560 - 73 I C 173.600 - 73 I CA 61.790 - 73 I CB 39.340 - 73 I N 124.740 - 74 F HN 9.590 - 74 F HA 5.050 - 74 F C 174.900 - 74 F CA 56.550 - 74 F CB 41.270 - 74 F N 128.240 - 75 F HN 8.650 - 75 F HA 5.090 - 75 F C 175.900 - 75 F CA 52.490 - 75 F CB 36.460 - 75 F N 124.240 - 76 G HN 9.070 - 76 G HA2 4.950 - 76 G HA3 4.290 - 76 G C 175.500 - 76 G CA 46.420 - 76 G N 117.840 - 77 K HN 9.090 - 77 K HA 4.470 - 77 K C 175.800 - 77 K CA 55.710 - 77 K CB 31.200 - 77 K CG 25.670 - 77 K N 125.140 - 78 T HN 7.890 - 78 T HA 4.380 - 78 T C 173.400 - 78 T CA 61.800 - 78 T CB 70.040 - 78 T N 116.640 - 79 S HN 8.920 - 79 S HA 3.870 - 79 S C 175.400 - 79 S CA 57.350 - 79 S CB 62.520 - 79 S N 121.740 - 80 I HN 8.040 - 80 I HA 4.150 - 80 I C 174.800 - 80 I CA 59.030 - 80 I CB 37.190 - 80 I N 124.740 - 81 G HN 7.340 - 81 G HA2 4.540 - 81 G HA3 3.150 - 81 G C 172.700 - 81 G CA 43.680 - 81 G N 108.440 - 82 G HN 9.330 - 82 G HA2 4.720 - 82 G HA3 3.690 - 82 G C 174.800 - 82 G CA 43.640 - 82 G N 112.540 - 83 Y HN 8.810 - 83 Y HA 3.990 - 83 Y C 176.400 - 83 Y CA 61.220 - 83 Y CB 37.900 - 83 Y N 121.940 - 84 S HN 8.780 - 84 S HA 3.600 - 84 S C 176.300 - 84 S CA 61.320 - 84 S CB 61.320 - 84 S N 113.240 - 85 D HN 6.920 - 85 D HA 4.250 - 85 D C 177.800 - 85 D CA 56.790 - 85 D CB 41.720 - 85 D N 120.740 - 86 L HN 7.730 - 86 L HA 3.840 - 86 L C 177.700 - 86 L CA 57.020 - 86 L CB 41.840 - 86 L CG 27.230 - 86 L N 121.040 - 87 L HN 8.480 - 87 L HA 3.790 - 87 L C 178.300 - 87 L CA 57.150 - 87 L CB 41.490 - 87 L CG 26.280 - 87 L N 119.740 - 88 E HN 7.470 - 88 E HA 3.990 - 88 E C 178.900 - 88 E CA 59.310 - 88 E CB 29.280 - 88 E CG 35.670 - 88 E N 117.640 - 89 I HN 7.230 - 89 I HA 3.860 - 89 I C 178.700 - 89 I CA 64.670 - 89 I CB 38.380 - 89 I N 116.740 - 90 D HN 8.390 - 90 D HA 4.670 - 90 D C 180.100 - 90 D CA 57.270 - 90 D CB 42.690 - 90 D N 121.740 - 91 N HN 9.160 - 91 N HA 4.560 - 91 N C 177.000 - 91 N CA 54.860 - 91 N CB 37.970 - 91 N N 119.240 - 92 M HN 7.520 - 92 M HA 4.560 - 92 M C 175.400 - 92 M CA 55.000 - 92 M CB 32.530 - 92 M CG 31.500 - 92 M N 117.240 - 93 D HN 8.460 - 93 D HA 4.780 - 93 D C 175.800 - 93 D CA 54.990 - 93 D CB 39.330 - 93 D N 119.540 - 94 A HN 7.630 - 94 A HA 4.720 - 94 A C 177.900 - 94 A CA 51.740 - 94 A CB 20.910 - 94 A N 118.040 - 95 L HN 8.000 - 95 L HA 3.870 - 95 L C 177.400 - 95 L CA 57.640 - 95 L CB 41.570 - 95 L CG 27.010 - 95 L N 121.540 - 96 G HN 8.760 - 96 G HA2 3.960 - 96 G HA3 3.300 - 96 G C 176.400 - 96 G CA 47.690 - 96 G N 107.640 - 97 D HN 8.150 - 97 D HA 4.340 - 97 D C 179.200 - 97 D CA 56.920 - 97 D CB 40.150 - 97 D N 122.540 - 98 I HN 7.860 - 98 I HA 3.740 - 98 I C 179.100 - 98 I CA 64.560 - 98 I CB 38.260 - 98 I N 122.540 - 99 L HN 8.350 - 99 L HA 3.640 - 99 L C 179.100 - 99 L CA 56.900 - 99 L CB 39.430 - 99 L CG 25.290 - 99 L N 120.140 - 100 S HN 8.290 - 100 S HA 4.140 - 100 S C 178.800 - 100 S CA 61.100 - 100 S CB 62.580 - 100 S N 113.940 - 101 S HN 7.990 - 101 S HA 4.300 - 101 S C 176.000 - 101 S CA 61.210 - 101 S CB 62.680 - 101 S N 118.440 - 102 I HN 7.350 - 102 I HA 4.600 - 102 I C 176.900 - 102 I CA 61.540 - 102 I CB 37.680 - 102 I N 113.840 - 103 G HN 7.750 - 103 G HA2 4.020 - 103 G HA3 4.020 - 103 G C 176.600 - 103 G CA 47.110 - 103 G N 108.740 - 104 V HN 6.920 - 104 V HA 4.360 - 104 V C 175.300 - 104 V CA 61.000 - 104 V CB 31.880 - 104 V N 106.340 - 105 L HN 7.680 - 105 L HA 4.760 - 105 L C 177.600 - 105 L CA 53.520 - 105 L CB 41.860 - 105 L CG 26.280 - 105 L N 120.240 - 106 R HN 8.550 - 106 R HA 4.220 - 106 R C 176.400 - 106 R CA 56.370 - 106 R CB 30.690 - 106 R CG 27.340 - 106 R N 122.140 - 108 C HN 7.990 - 108 C HA 4.360 - 108 C CA 59.050 - 108 C CB 28.600 - 108 C N 125.240 - -S2 -3 0.850861570506 E -4 0.860367643809 E -5 0.87917052687 F -6 0.891886458262 V -7 0.890187116108 Q -8 0.859810768848 Q -9 0.8343569416 R -10 0.815326845604 L -11 0.815610675057 A -12 0.824963903902 N -13 0.848690774422 N -14 0.880372118186 K -15 0.910686911084 V -16 0.923173842977 T -17 0.932658648002 I -18 0.923101330959 F -19 0.917361276639 V -20 0.896025052304 K -25 0.92674519782 F -26 0.923365848982 C -27 0.900012624305 R -28 0.871821497067 N -29 0.85492170904 A -30 0.862433111388 L -31 0.875316171463 D -32 0.861986749297 I -33 0.825073150322 L -34 0.797792686936 N -35 0.794636746033 K -36 0.810241593804 F -37 0.796558417528 S -38 0.776629809696 F -39 0.742991796915 K -40 0.758737716958 R -41 0.79368699842 G -42 0.856478707795 A -43 0.886727453325 Y -44 0.879304808578 E -45 0.855554527476 I -46 0.842094808108 V -47 0.833758217251 D -48 0.798330779023 I -49 0.763588795184 K -50 0.75321051656 E -51 0.785426138445 F -52 0.831687162815 K -53 0.867474559417 P -54 0.891716495588 E -55 0.893851080594 N -56 0.890862121632 E -57 0.888304581544 L -58 0.891743160096 R -59 0.896374281406 D -60 0.898398298515 Y -61 0.900948826248 F -62 0.899609370834 E -63 0.876430895161 Q -64 0.839203710802 I -65 0.819152057027 T -66 0.810468690446 G -67 0.818494371306 G -68 0.786416880582 R -69 0.797073576166 T -70 0.812634614114 V -71 0.864105754416 P -72 0.867147653794 R -73 0.86950681347 I -74 0.875344798174 F -75 0.888075140131 F -76 0.875301576704 G -77 0.837431044988 K -78 0.810264712538 T -79 0.820457945189 S -80 0.851129012413 I -81 0.877157833319 G -82 0.880582936557 G -83 0.889207628913 Y -84 0.894635568189 S -85 0.889228084892 D -86 0.872625564021 L -87 0.870094134596 L -88 0.884363505027 E -89 0.896646558849 I -90 0.885128476885 D -91 0.82417303374 N -92 0.787616655404 M -93 0.770567048042 D -94 0.80063968138 A -95 0.835182310312 L -96 0.869531320964 G -97 0.89438024605 D -98 0.899973327658 I -99 0.892996771277 L -100 0.87414252526 S -101 0.846937871698 S -102 0.836207887265 I -103 0.837197803552 G -104 0.830384277068 V -105 0.762052991508 L -106 0.633705712197 R -108 0.463664913264 C - -pH -6.50 diff --git a/train_model/shifts/4115.tab b/train_model/shifts/4115.tab deleted file mode 100644 index 33c5302..0000000 --- a/train_model/shifts/4115.tab +++ /dev/null @@ -1,530 +0,0 @@ -REMARK 3 L HN 8.450 35.783 16.440 -REMARK 3 L N 125.110 35.783 16.440 -REMARK 3 L HA 4.450 35.783 16.440 -REMARK 3 L CA 54.060 35.783 16.440 -REMARK 3 L CB 40.820 35.783 16.440 -REMARK 3 L CG 24.870 35.783 16.440 -REMARK 4 K HN 7.800 33.657 16.440 -REMARK 4 K N 122.340 33.657 16.440 -REMARK 4 K HA 4.360 33.657 16.440 -REMARK 4 K CA 54.720 33.657 16.440 -REMARK 4 K CB 32.920 33.657 16.440 -REMARK 4 K CG 23.290 33.657 16.440 -REMARK 5 H HN 8.750 28.763 16.440 -REMARK 5 H N 116.320 28.763 16.440 -REMARK 5 H HA 4.710 28.763 16.440 -REMARK 5 H CA 56.940 28.763 16.440 -REMARK 5 H CB 30.290 28.763 16.440 -REMARK 57 K HN 8.680 27.060 16.440 -REMARK 57 K N 122.570 27.060 16.440 -REMARK 57 K HA 4.370 27.060 16.440 -REMARK 57 K CA 54.810 27.060 16.440 -REMARK 57 K CB 32.260 27.060 16.440 -REMARK 57 K CG 23.110 27.060 16.440 -REMARK 58 E HN 8.650 31.580 16.440 -REMARK 58 E N 123.490 31.580 16.440 -REMARK 58 E HA 4.090 31.580 16.440 -REMARK 58 E CA 58.420 31.580 16.440 -REMARK 58 E CB 28.720 31.580 16.440 -REMARK 58 E CG 34.490 31.580 16.440 -REMARK 59 G HN 8.930 31.477 16.440 -REMARK 59 G N 115.400 31.477 16.440 -REMARK 59 G HA2 4.320 31.477 16.440 -REMARK 59 G HA3 3.750 31.477 16.440 -REMARK 59 G CA 44.760 31.477 16.440 -REMARK 60 D HN 8.140 28.550 16.440 -REMARK 60 D N 122.570 28.550 16.440 -REMARK 60 D HA 4.770 28.550 16.440 -REMARK 60 D CA 53.810 28.550 16.440 -REMARK 60 D CB 40.080 28.550 16.440 -REMARK 85 Q HN 8.780 28.697 16.440 -REMARK 85 Q N 126.040 28.697 16.440 -REMARK 85 Q HA 4.370 28.697 16.440 -REMARK 85 Q CA 55.950 28.697 16.440 -REMARK 85 Q CB 29.500 28.697 16.440 -REMARK 85 Q CG 32.360 28.697 16.440 - -DATA SEQUENCE MELKHSISDY TEAEFLQLVT TICNADTSSE EELVKLVTHF EEMTEHPSGS -DATA SEQUENCE DLIYYPKEGD DDSPSGIVNT VKQWRAANGK SGFKQG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M HA 4.080 - 1 M CA 54.690 - 1 M CB 33.590 - 1 M CG 30.210 - 2 E HA 4.420 - 2 E CA 55.410 - 2 E CB 29.790 - 6 S HN 7.970 - 6 S N 114.010 - 6 S HA 4.760 - 6 S CA 57.100 - 6 S CB 65.010 - 7 I HN 9.370 - 7 I N 127.200 - 7 I HA 4.120 - 7 I CA 65.170 - 7 I CB 36.440 - 8 S HN 7.550 - 8 S N 113.320 - 8 S HA 4.820 - 8 S CA 58.200 - 8 S CB 62.950 - 9 D HN 7.940 - 9 D N 118.980 - 9 D HA 4.850 - 9 D CA 54.390 - 9 D CB 42.460 - 10 Y HN 8.310 - 10 Y N 120.720 - 10 Y HA 4.950 - 10 Y CA 58.260 - 10 Y CB 39.830 - 11 T HN 8.950 - 11 T N 112.740 - 11 T HA 5.060 - 11 T CA 60.480 - 11 T CB 70.120 - 12 E HN 9.340 - 12 E N 124.880 - 12 E HA 2.470 - 12 E CA 59.900 - 12 E CB 28.890 - 12 E CG 35.500 - 13 A HN 8.410 - 13 A N 119.430 - 13 A HA 4.110 - 13 A CA 54.720 - 13 A CB 17.830 - 14 E HN 8.040 - 14 E N 119.910 - 14 E HA 4.160 - 14 E CA 58.420 - 14 E CB 31.100 - 14 E CG 36.730 - 15 F HN 8.820 - 15 F N 124.420 - 15 F HA 3.920 - 15 F CA 61.960 - 15 F CB 40.240 - 16 L HN 9.080 - 16 L N 120.370 - 16 L HA 3.970 - 16 L CA 57.850 - 16 L CB 40.570 - 16 L CG 26.820 - 17 Q HN 7.970 - 17 Q N 123.050 - 17 Q HA 4.080 - 17 Q CA 58.910 - 17 Q CB 27.240 - 17 Q CG 33.180 - 18 L HN 7.570 - 18 L N 123.960 - 18 L HA 4.100 - 18 L CA 58.500 - 18 L CB 40.400 - 18 L CG 27.290 - 19 V HN 8.310 - 19 V N 118.410 - 19 V HA 3.200 - 19 V CA 66.610 - 19 V CB 31.680 - 20 T HN 8.740 - 20 T N 119.210 - 20 T HA 3.910 - 20 T CA 67.140 - 20 T CB 68.460 - 21 T HN 8.130 - 21 T N 120.020 - 21 T HA 3.940 - 21 T CA 68.130 - 21 T CB 68.700 - 22 I HN 7.770 - 22 I N 120.720 - 22 I HA 3.420 - 22 I CA 65.410 - 22 I CB 37.850 - 23 C HN 8.970 - 23 C N 120.830 - 23 C HA 3.780 - 23 C CA 63.930 - 23 C CB 26.910 - 24 N HN 7.750 - 24 N N 113.200 - 24 N HA 4.720 - 24 N CA 52.170 - 24 N CB 38.350 - 25 A HN 8.590 - 25 A N 125.580 - 25 A HA 4.020 - 25 A CA 52.200 - 25 A CB 15.510 - 26 D HN 8.590 - 26 D N 120.680 - 26 D HA 4.940 - 26 D CA 52.920 - 26 D CB 39.500 - 27 T HN 9.220 - 27 T N 108.810 - 27 T HA 4.780 - 27 T CA 59.020 - 27 T CB 71.350 - 28 S HN 9.220 - 28 S N 117.020 - 28 S HA 4.590 - 28 S CA 59.200 - 28 S CB 63.290 - 29 S HN 7.370 - 29 S N 112.850 - 29 S HA 4.660 - 29 S CA 56.780 - 29 S CB 66.150 - 30 E HN 8.860 - 30 E N 127.310 - 30 E CA 58.600 - 30 E CB 30.710 - 31 E HN 8.840 - 31 E N 119.210 - 31 E HA 3.930 - 31 E CA 59.490 - 31 E CB 28.640 - 31 E CG 35.670 - 32 E HN 7.950 - 32 E N 119.790 - 32 E HA 4.040 - 32 E CA 58.730 - 32 E CB 30.150 - 32 E CG 36.080 - 33 L HN 7.370 - 33 L N 121.760 - 33 L HA 4.260 - 33 L CA 58.030 - 33 L CB 40.170 - 33 L CG 27.430 - 34 V HN 8.800 - 34 V N 120.020 - 34 V HA 3.740 - 34 V CA 67.580 - 34 V CB 31.280 - 35 K HN 8.340 - 35 K N 122.800 - 35 K HA 4.160 - 35 K CA 59.790 - 35 K CB 31.680 - 35 K CG 24.820 - 36 L HN 8.370 - 36 L N 118.870 - 36 L HA 4.250 - 36 L CA 57.930 - 36 L CB 41.560 - 36 L CG 26.120 - 37 V HN 8.890 - 37 V N 122.500 - 37 V HA 3.480 - 37 V CA 67.320 - 37 V CB 31.440 - 38 T HN 8.820 - 38 T N 118.870 - 38 T HA 4.110 - 38 T CA 67.800 - 38 T CB 68.380 - 39 H HN 8.420 - 39 H N 122.340 - 39 H HA 4.580 - 39 H CA 59.740 - 39 H CB 28.260 - 40 F HN 9.070 - 40 F N 120.830 - 40 F HA 3.850 - 40 F CA 62.460 - 40 F CB 38.200 - 42 E HN 8.450 - 42 E N 121.180 - 42 E HA 4.020 - 42 E CA 58.340 - 42 E CB 29.460 - 42 E CG 35.960 - 43 M HN 8.770 - 43 M N 115.170 - 43 M HA 4.520 - 43 M CA 55.300 - 43 M CB 35.800 - 43 M CG 32.760 - 44 T HN 7.960 - 44 T N 106.380 - 44 T HA 3.550 - 44 T CA 65.170 - 44 T CB 69.450 - 45 E HN 7.450 - 45 E N 111.930 - 45 E HA 3.890 - 45 E CA 57.190 - 45 E CB 28.640 - 45 E CG 37.390 - 46 H HN 7.400 - 46 H N 120.490 - 46 H HA 3.050 - 46 H CA 55.110 - 46 H CB 31.230 - 47 P HA 4.280 - 47 P CA 64.590 - 47 P CB 31.680 - 47 P CG 26.420 - 48 S HN 11.170 - 48 S N 119.210 - 48 S HA 4.540 - 48 S CA 60.090 - 48 S CB 62.950 - 49 G HN 8.070 - 49 G N 106.840 - 49 G HA2 4.050 - 49 G HA3 3.860 - 49 G CA 46.810 - 50 S HN 10.070 - 50 S N 122.800 - 50 S HA 4.250 - 50 S CA 62.370 - 50 S CB 62.780 - 51 D HN 8.830 - 51 D N 126.390 - 51 D HA 4.630 - 51 D CA 57.190 - 51 D CB 38.350 - 52 L HN 7.590 - 52 L N 115.980 - 52 L HA 3.860 - 52 L CA 57.010 - 52 L CB 43.120 - 52 L CG 26.040 - 53 I HN 6.710 - 53 I N 111.000 - 53 I HA 3.480 - 53 I CA 61.470 - 53 I CB 39.090 - 54 Y HN 7.360 - 54 Y N 115.980 - 54 Y HA 4.360 - 54 Y CA 60.560 - 54 Y CB 41.720 - 55 Y HN 8.700 - 55 Y N 116.320 - 55 Y HA 4.840 - 55 Y CA 56.030 - 55 Y CB 39.130 - 56 P HA 4.410 - 56 P CA 62.160 - 56 P CB 32.100 - 56 P CG 26.360 - 61 D HN 8.560 - 61 D N 121.760 - 61 D HA 4.610 - 61 D CA 52.910 - 61 D CB 40.650 - 62 D HN 8.350 - 62 D N 125.810 - 62 D HA 4.450 - 62 D CA 52.420 - 63 S HN 8.210 - 63 S N 116.320 - 63 S HA 4.670 - 63 S CA 57.060 - 63 S CB 62.320 - 64 P HA 4.080 - 64 P CA 66.240 - 64 P CB 31.850 - 64 P CG 26.210 - 65 S HN 8.300 - 65 S N 110.070 - 65 S HA 4.050 - 65 S CA 61.270 - 65 S CB 61.860 - 66 G HN 8.020 - 66 G N 115.170 - 66 G HA2 3.770 - 66 G HA3 3.870 - 66 G CA 46.490 - 67 I HN 8.810 - 67 I N 125.580 - 67 I HA 3.880 - 67 I CA 65.090 - 67 I CB 38.100 - 68 V HN 8.320 - 68 V N 119.680 - 68 V HA 3.640 - 68 V CA 68.210 - 68 V CB 30.860 - 69 N HN 8.420 - 69 N N 119.100 - 69 N HA 4.620 - 69 N CA 56.690 - 69 N CB 37.940 - 70 T HN 8.800 - 70 T N 120.600 - 70 T HA 4.180 - 70 T CA 66.870 - 70 T CB 68.210 - 71 V HN 8.670 - 71 V N 122.450 - 71 V HA 3.590 - 71 V CA 68.090 - 71 V CB 31.520 - 72 K HN 9.200 - 72 K N 121.180 - 72 K HA 3.950 - 72 K CA 59.490 - 72 K CB 33.160 - 72 K CG 24.720 - 73 Q HN 8.700 - 73 Q N 118.520 - 73 Q HA 4.230 - 73 Q CA 58.420 - 73 Q CB 27.790 - 73 Q CG 33.480 - 74 W HN 8.640 - 74 W N 122.450 - 74 W HA 4.320 - 74 W CA 62.240 - 74 W CB 28.560 - 75 R HN 9.100 - 75 R N 119.450 - 75 R HA 3.330 - 75 R CA 60.500 - 75 R CB 28.560 - 75 R CG 35.470 - 76 A HN 7.720 - 76 A N 120.720 - 76 A HA 4.210 - 76 A CA 54.550 - 76 A CB 17.470 - 77 A HN 8.090 - 77 A N 120.830 - 77 A HA 4.180 - 77 A CA 53.510 - 77 A CB 17.830 - 78 N HN 7.120 - 78 N N 114.010 - 78 N HA 4.560 - 78 N CA 52.720 - 78 N CB 38.510 - 79 G HN 7.650 - 79 G N 108.690 - 79 G HA2 3.900 - 79 G HA3 3.900 - 79 G CA 46.490 - 80 K HN 8.110 - 80 K N 118.520 - 80 K HA 4.590 - 80 K CA 53.880 - 80 K CB 33.410 - 80 K CG 24.700 - 81 S HN 8.700 - 81 S N 118.290 - 81 S HA 4.150 - 81 S CA 58.570 - 81 S CB 63.530 - 82 G HN 8.370 - 82 G N 109.620 - 82 G HA2 4.260 - 82 G HA3 3.610 - 82 G CA 42.250 - 83 F HN 7.830 - 83 F N 116.440 - 83 F HA 4.730 - 83 F CA 58.190 - 83 F CB 39.410 - 84 K HN 8.650 - 84 K N 124.190 - 84 K HA 4.250 - 84 K CA 56.650 - 84 K CB 32.250 - 84 K CG 23.990 - 86 G HN 8.140 - 86 G N 117.250 - 86 G HA2 3.890 - 86 G HA3 3.890 - 86 G CA 45.570 - -S2 -1 0.425027449214 M -2 0.452647584489 E -6 0.837416328933 S -7 0.854429835896 I -8 0.828518096445 S -9 0.814983550466 D -10 0.832449239088 Y -11 0.880148449844 T -12 0.916930277118 E -13 0.902597138908 A -14 0.888967345301 E -15 0.881706882496 F -16 0.880195419868 L -17 0.885354743296 Q -18 0.895007261033 L -19 0.918736009929 V -20 0.931926197557 T -21 0.937985042451 T -22 0.93008922514 I -23 0.909847468144 C -24 0.822702846264 N -25 0.788454179936 A -26 0.754091847138 D -27 0.79756859032 T -28 0.803263604993 S -29 0.84232111099 S -30 0.855523750172 E -31 0.874459229735 E -32 0.87472358757 E -33 0.875591468948 L -34 0.878340091563 V -35 0.882567942076 K -36 0.893966818816 L -37 0.90846195655 V -38 0.918819953393 T -39 0.918049343462 H -40 0.911060662864 F -42 0.865331243865 E -43 0.860969208757 M -44 0.893228594108 T -45 0.907934758341 E -46 0.90987655981 H -47 0.853016138221 P -48 0.835910388199 S -49 0.831261650698 G -50 0.873005553204 S -51 0.8798095244 D -52 0.877962863415 L -53 0.864211056327 I -54 0.852496210725 Y -55 0.826847384196 Y -56 0.812332312415 P -61 0.671749498422 D -62 0.718050514739 D -63 0.751880260481 S -64 0.814721649734 P -65 0.847676103737 S -66 0.871482456762 G -67 0.893797391786 I -68 0.910459146101 V -69 0.917998147372 N -70 0.919237823809 T -71 0.908852429201 V -72 0.894872579586 K -73 0.892075622658 Q -74 0.89867894823 W -75 0.89795959145 R -76 0.842438436138 A -77 0.76264414773 A -78 0.729061814277 N -79 0.71225769291 G -80 0.753473311047 K -81 0.746154268122 S -82 0.741615255176 G -83 0.605883237813 F -84 0.482618054734 K -86 0.343315450498 G - -pH -6.20 diff --git a/train_model/shifts/4122.tab b/train_model/shifts/4122.tab deleted file mode 100644 index 988c989..0000000 --- a/train_model/shifts/4122.tab +++ /dev/null @@ -1,512 +0,0 @@ -REMARK 23 H CA 59.040 64.183 38.761 -REMARK 23 H CB 29.760 64.183 38.761 -REMARK 23 H HA 4.360 64.183 38.761 - -DATA SEQUENCE GIREAGSEDI IVVALYDYEA IHHEDLSFQK GDQMVVLEES GEWWKARSLA -DATA SEQUENCE TRKEGYIPSN YVARVDSLET EE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 I C 175.700 - 2 I CA 61.430 - 2 I CB 38.610 - 2 I HN 8.080 - 2 I HA 4.150 - 2 I N 121.034 - 3 R C 176.010 - 3 R CA 55.890 - 3 R CB 30.460 - 3 R CG 25.990 - 3 R HA 4.300 - 3 R N 125.314 - 4 E C 175.800 - 4 E CA 56.080 - 4 E CB 29.980 - 4 E CG 35.980 - 4 E HN 8.490 - 4 E HA 4.250 - 4 E N 123.324 - 5 A C 173.830 - 5 A CA 52.680 - 5 A CB 18.700 - 5 A HN 8.430 - 5 A HA 4.270 - 5 A N 126.404 - 6 G C 177.570 - 6 G CA 44.890 - 6 G HN 8.540 - 6 G HA2 3.990 - 6 G HA3 3.990 - 6 G N 110.954 - 7 S C 177.560 - 7 S CA 58.010 - 7 S CB 63.610 - 7 S HN 8.080 - 7 S HA 4.460 - 7 S N 116.234 - 8 E C 176.060 - 8 E CA 56.070 - 8 E CB 30.130 - 8 E CG 35.970 - 8 E HN 8.510 - 8 E HA 4.320 - 8 E N 123.184 - 9 D C 176.290 - 9 D CA 54.400 - 9 D CB 41.580 - 9 D HN 8.180 - 9 D HA 4.500 - 9 D N 121.874 - 10 I C 177.920 - 10 I CA 60.790 - 10 I CB 37.970 - 10 I HN 8.810 - 10 I HA 4.000 - 10 I N 124.544 - 11 I C 175.420 - 11 I CA 58.880 - 11 I CB 38.020 - 11 I HN 8.200 - 11 I HA 5.010 - 11 I N 128.314 - 12 V C 178.610 - 12 V CA 57.460 - 12 V CB 35.500 - 12 V HN 9.150 - 12 V HA 5.240 - 12 V N 119.204 - 13 V C 177.640 - 13 V CA 57.750 - 13 V CB 34.900 - 13 V HN 9.130 - 13 V HA 5.080 - 13 V N 119.174 - 14 A C 172.890 - 14 A CA 52.140 - 14 A CB 21.530 - 14 A HN 8.440 - 14 A HA 4.390 - 14 A N 127.264 - 15 L C 177.150 - 15 L CA 55.260 - 15 L CB 42.370 - 15 L CG 26.650 - 15 L HN 9.480 - 15 L HA 3.940 - 15 L N 127.094 - 16 Y C 178.420 - 16 Y CA 53.660 - 16 Y CB 42.620 - 16 Y HN 7.160 - 16 Y HA 4.800 - 16 Y N 113.304 - 17 D C 176.330 - 17 D CA 54.250 - 17 D CB 41.790 - 17 D HN 8.350 - 17 D HA 4.710 - 17 D N 118.504 - 18 Y CA 57.820 - 18 Y CB 41.650 - 18 Y HN 8.580 - 18 Y HA 4.600 - 18 Y N 121.384 - 19 E CA 53.380 - 19 E CB 29.780 - 19 E CG 35.290 - 19 E HN 7.300 - 19 E HA 4.120 - 19 E N 129.394 - 20 A CA 53.210 - 20 A CB 19.890 - 20 A HN 7.970 - 20 A HA 3.780 - 20 A N 126.454 - 21 I CA 61.900 - 21 I CB 38.300 - 21 I HA 3.640 - 22 H CA 57.600 - 22 H CB 28.740 - 22 H HA 4.030 - 24 E C 175.730 - 24 E CA 56.460 - 24 E CB 29.030 - 24 E CG 36.570 - 24 E HN 9.010 - 24 E HA 4.460 - 24 E N 117.274 - 25 D C 176.050 - 25 D CA 54.240 - 25 D CB 42.440 - 25 D HN 7.770 - 25 D HA 5.420 - 25 D N 122.834 - 26 L C 176.800 - 26 L CA 53.640 - 26 L CB 44.260 - 26 L CG 26.230 - 26 L HN 9.020 - 26 L HA 4.590 - 26 L N 124.854 - 27 S C 177.850 - 27 S CA 58.020 - 27 S CB 64.300 - 27 S HN 7.760 - 27 S HA 4.780 - 27 S N 117.244 - 28 F C 178.430 - 28 F CA 56.200 - 28 F CB 40.270 - 28 F HN 8.790 - 28 F HA 4.910 - 28 F N 117.864 - 29 Q C 176.930 - 29 Q CA 53.380 - 29 Q CB 32.480 - 29 Q CG 34.770 - 29 Q HN 9.080 - 29 Q HA 5.050 - 29 Q N 120.974 - 30 K C 174.980 - 30 K CA 58.480 - 30 K CB 32.390 - 30 K CG 24.270 - 30 K HN 9.270 - 30 K HA 3.390 - 30 K N 123.084 - 31 G C 177.580 - 31 G CA 44.630 - 31 G HN 8.900 - 31 G HA2 3.430 - 31 G HA3 4.500 - 31 G N 116.114 - 32 D C 176.300 - 32 D CA 55.480 - 32 D CB 41.100 - 32 D HN 8.610 - 32 D HA 4.560 - 32 D N 123.724 - 33 Q C 175.300 - 33 Q CA 54.270 - 33 Q CB 30.980 - 33 Q CG 34.280 - 33 Q HN 8.450 - 33 Q HA 5.460 - 33 Q N 119.114 - 34 M C 178.780 - 34 M CA 54.050 - 34 M CB 38.790 - 34 M CG 32.770 - 34 M HN 9.130 - 34 M HA 5.110 - 34 M N 122.044 - 35 V C 176.090 - 35 V CA 59.620 - 35 V CB 33.930 - 35 V HN 8.890 - 35 V HA 4.920 - 35 V N 120.584 - 36 V C 177.040 - 36 V CA 63.680 - 36 V CB 31.960 - 36 V HN 8.820 - 36 V HA 3.860 - 36 V N 127.654 - 37 L C 174.710 - 37 L CA 55.120 - 37 L CB 42.410 - 37 L CG 27.040 - 37 L HN 9.190 - 37 L HA 4.370 - 37 L N 128.864 - 38 E C 177.820 - 38 E CA 56.210 - 38 E CB 33.400 - 38 E CG 36.150 - 38 E HN 7.620 - 38 E HA 4.310 - 38 E N 118.034 - 39 E C 176.680 - 39 E CA 54.050 - 39 E CB 29.260 - 39 E CG 34.890 - 39 E HN 8.640 - 39 E HA 3.590 - 39 E N 126.664 - 40 S C 177.400 - 40 S CA 56.650 - 40 S CB 63.230 - 40 S HN 7.840 - 40 S HA 4.680 - 40 S N 118.634 - 41 G CA 45.890 - 41 G HN 8.480 - 41 G HA2 3.900 - 41 G HA3 4.250 - 41 G N 112.744 - 42 E C 176.030 - 42 E CA 57.690 - 42 E CB 30.970 - 42 E CG 36.400 - 42 E HN 8.880 - 42 E HA 4.100 - 42 E N 123.484 - 43 W C 176.660 - 43 W CA 55.520 - 43 W CB 29.970 - 43 W HN 7.950 - 43 W HA 5.170 - 43 W N 121.074 - 44 W C 176.300 - 44 W CA 53.100 - 44 W CB 31.120 - 44 W HN 9.070 - 44 W HA 5.480 - 44 W N 125.574 - 45 K C 176.740 - 45 K CA 55.940 - 45 K CB 33.680 - 45 K CG 26.760 - 45 K HN 8.780 - 45 K HA 4.360 - 45 K N 124.254 - 46 A C 178.270 - 46 A CA 50.530 - 46 A CB 24.780 - 46 A HN 9.380 - 46 A HA 5.380 - 46 A N 131.634 - 47 R C 175.770 - 47 R CA 53.100 - 47 R CB 34.240 - 47 R CG 26.760 - 47 R HA 5.190 - 47 R N 118.494 - 48 S C 174.750 - 48 S CA 57.900 - 48 S CB 63.150 - 48 S HN 8.950 - 48 S HA 4.500 - 48 S N 120.274 - 49 L C 174.430 - 49 L CA 56.980 - 49 L CB 40.840 - 49 L CG 27.890 - 49 L HN 8.610 - 49 L HA 4.250 - 49 L N 131.194 - 50 A C 172.380 - 50 A CA 54.130 - 50 A CB 19.420 - 50 A HN 8.340 - 50 A HA 4.410 - 50 A N 121.694 - 51 T C 176.320 - 51 T CA 61.050 - 51 T CB 71.170 - 51 T HN 7.900 - 51 T HA 4.470 - 51 T N 104.694 - 52 R C 177.270 - 52 R CA 58.080 - 52 R CB 26.840 - 52 R CG 27.800 - 52 R HA 3.990 - 52 R N 115.504 - 53 K C 177.220 - 53 K CA 56.600 - 53 K CB 33.500 - 53 K CG 25.500 - 53 K HN 7.660 - 53 K HA 4.340 - 53 K N 120.834 - 54 E C 175.390 - 54 E CA 53.610 - 54 E CB 33.500 - 54 E CG 36.350 - 54 E HN 8.480 - 54 E HA 5.630 - 54 E N 119.754 - 55 G CA 45.390 - 55 G HN 8.780 - 55 G HA2 4.080 - 55 G HA3 4.080 - 55 G N 108.604 - 56 Y C 175.680 - 56 Y CA 58.970 - 56 Y CB 40.220 - 56 Y HN 8.820 - 56 Y HA 5.600 - 56 Y N 120.344 - 57 I CA 57.130 - 57 I CB 40.490 - 57 I HN 9.620 - 57 I HA 5.200 - 57 I N 113.384 - 58 P C 173.250 - 58 P CA 63.070 - 58 P CB 29.530 - 58 P CG 26.150 - 58 P HA 3.560 - 58 P N 139.934 - 59 S C 177.570 - 59 S CA 60.650 - 59 S CB 60.460 - 59 S HN 7.780 - 59 S HA 2.590 - 59 S N 122.554 - 60 N C 176.430 - 60 N CA 53.330 - 60 N CB 36.240 - 60 N HN 8.120 - 60 N HA 4.610 - 60 N N 116.274 - 61 Y C 177.180 - 61 Y CA 57.780 - 61 Y CB 39.200 - 61 Y HN 7.850 - 61 Y HA 4.770 - 61 Y N 120.334 - 62 V C 178.480 - 62 V CA 57.970 - 62 V CB 35.850 - 62 V HN 7.110 - 62 V HA 5.340 - 62 V N 110.534 - 63 A C 175.400 - 63 A CA 49.870 - 63 A CB 22.840 - 63 A HN 8.480 - 63 A HA 4.770 - 63 A N 121.484 - 64 R C 174.590 - 64 R CA 56.830 - 64 R CB 30.510 - 64 R CG 28.020 - 64 R HA 4.460 - 64 R N 121.534 - 65 V C 176.160 - 65 V CA 63.040 - 65 V CB 32.340 - 65 V HN 8.340 - 65 V HA 4.000 - 65 V N 123.774 - 66 D C 175.800 - 66 D CA 54.170 - 66 D CB 40.750 - 66 D HN 8.510 - 66 D HA 4.580 - 66 D N 122.894 - 67 S C 177.730 - 67 S CA 58.050 - 67 S CB 63.560 - 67 S HN 8.040 - 67 S HA 4.460 - 67 S N 115.974 - 68 L C 174.750 - 68 L CA 54.900 - 68 L CB 42.280 - 68 L CG 26.670 - 68 L HN 8.110 - 68 L HA 4.350 - 68 L N 124.394 - 69 E C 175.620 - 69 E CA 56.120 - 69 E CB 30.030 - 69 E CG 36.060 - 69 E HN 8.370 - 69 E HA 4.350 - 69 E N 122.414 - 70 T C 177.830 - 70 T CA 61.140 - 70 T CB 69.520 - 70 T HN 8.150 - 70 T HA 4.360 - 70 T N 116.214 - 71 E C 176.600 - 71 E CA 56.090 - 71 E CB 30.080 - 71 E CG 35.990 - 71 E HN 8.420 - 71 E HA 4.350 - 71 E N 124.644 - 72 E CA 57.760 - 72 E HN 8.040 - 72 E HA 4.100 - 72 E N 128.254 - -S2 -2 0.21654061914 I -3 0.301920921211 R -4 0.455484349079 E -5 0.672048734636 A -6 0.720149361741 G -7 0.708148973675 S -8 0.688925079613 E -9 0.737073930868 D -10 0.81352676734 I -11 0.893507957789 I -12 0.926001067514 V -13 0.917538759979 V -14 0.898290167856 A -15 0.876811511464 L -16 0.870487333777 Y -17 0.848298754518 D -18 0.827579414565 Y -19 0.809384343725 E -20 0.783769761612 A -21 0.775845775497 I -22 0.763374615608 H -24 0.782227504254 E -25 0.807942140127 D -26 0.830993591906 L -27 0.86059199557 S -28 0.875511444116 F -29 0.891854594676 Q -30 0.894730534717 K -31 0.891426465974 G -32 0.887467849229 D -33 0.889472494609 Q -34 0.882952158402 M -35 0.85966934086 V -36 0.814346864227 V -37 0.798450458461 L -38 0.804069150727 E -39 0.82574667352 E -40 0.81679217682 S -41 0.795601863716 G -42 0.808019880886 E -43 0.831708872681 W -44 0.875076593971 W -45 0.886093965672 K -46 0.89647881558 A -47 0.879112763856 R -48 0.856436572929 S -49 0.844941134654 L -50 0.847950264294 A -51 0.82770569955 T -52 0.826163102444 R -53 0.798000074278 K -54 0.815003341667 E -55 0.816733961292 G -56 0.864237725437 Y -57 0.903514148634 I -58 0.926581641444 P -59 0.914766852267 S -60 0.897524845406 N -61 0.897055995974 Y -62 0.908666678674 V -63 0.87534850171 A -64 0.772669544886 R -65 0.703714417437 V -66 0.684548196897 D -67 0.69437378074 S -68 0.695680770129 L -69 0.641688152394 E -70 0.568802859135 T -71 0.514192518034 E -72 0.486159599544 E - -pH -6.20 diff --git a/train_model/shifts/4132.tab b/train_model/shifts/4132.tab deleted file mode 100644 index 391e3ab..0000000 --- a/train_model/shifts/4132.tab +++ /dev/null @@ -1,785 +0,0 @@ -REMARK SHIFT outlier: 89 L H, SPARTA prediction error -2.91703 ppm - -DATA SEQUENCE MGHHHHHHMS GIALSRLAQE RKAWRPDHPF GFVAVPTKNP DGTMNLMNWE -DATA SEQUENCE CAIPGKKGTP WEGGLFKLRM LFKDDYPSSP PKCKFEPPLF HPNVYPSGTV -DATA SEQUENCE CLSILEEDKD WRPAITIKQI LLGIQELLNE PNIQDPAQAE AYTIYCQNRV -DATA SEQUENCE EYEKRVRAQA KKFAPS - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 11 G HA2 4.080 - 11 G HN 8.590 - 11 G CA 46.454 - 11 G N 110.600 - 12 I HA 4.140 - 12 I HN 8.020 - 12 I CA 63.454 - 12 I CB 37.854 - 12 I N 120.600 - 13 A HA 4.220 - 13 A HN 8.100 - 13 A CA 56.554 - 13 A CB 19.054 - 13 A N 124.600 - 14 L HA 4.050 - 14 L HN 8.330 - 14 L CA 58.054 - 14 L CB 41.354 - 14 L N 115.100 - 15 S HA 4.320 - 15 S HN 8.060 - 15 S CA 61.454 - 15 S N 115.300 - 16 R HA 4.380 - 16 R HN 8.140 - 16 R CA 57.754 - 16 R N 123.300 - 17 L HA 4.230 - 17 L HN 9.090 - 17 L CA 58.654 - 17 L N 121.600 - 18 A HA 4.270 - 18 A HN 8.330 - 18 A CA 55.054 - 18 A CB 18.154 - 18 A N 121.800 - 19 Q HA 4.240 - 19 Q HN 7.810 - 19 Q CA 59.254 - 19 Q CB 28.254 - 19 Q N 119.900 - 20 E HA 4.200 - 20 E HN 9.110 - 20 E CA 59.554 - 20 E CB 29.354 - 20 E N 121.500 - 21 R HA 4.330 - 21 R HN 8.720 - 21 R CA 60.054 - 21 R N 120.200 - 22 K HA 4.130 - 22 K HN 7.950 - 22 K CA 60.254 - 22 K CB 32.454 - 22 K N 119.700 - 23 A HA 4.250 - 23 A HN 8.510 - 23 A CA 54.954 - 23 A CB 18.454 - 23 A N 121.500 - 24 W HA 4.280 - 24 W HN 8.760 - 24 W CA 60.354 - 24 W CB 28.954 - 24 W N 119.300 - 29 P HA 4.390 - 29 P CA 61.754 - 29 P CB 30.754 - 30 F HA 4.390 - 30 F HN 8.740 - 30 F CA 60.254 - 30 F CB 39.054 - 30 F N 124.200 - 31 G HA2 4.380 - 31 G HN 8.600 - 31 G HA3 3.610 - 31 G CA 44.854 - 31 G N 115.500 - 32 F HA 5.020 - 32 F HN 7.790 - 32 F CA 57.454 - 32 F CB 42.054 - 32 F N 117.500 - 33 V HA 4.570 - 33 V HN 8.660 - 33 V CA 61.154 - 33 V CB 35.254 - 33 V N 120.600 - 34 A HA 4.820 - 34 A HN 8.230 - 34 A CA 53.354 - 34 A CB 17.854 - 34 A N 127.500 - 35 V HA 4.390 - 35 V HN 8.530 - 35 V CA 57.454 - 35 V CB 35.154 - 35 V N 120.600 - 36 P HA 3.950 - 36 P CA 61.854 - 36 P CB 31.554 - 37 T HA 4.280 - 37 T HN 8.210 - 37 T CA 62.154 - 37 T CB 70.654 - 37 T N 114.200 - 45 N HA 4.860 - 45 N HN 9.090 - 45 N CA 50.754 - 45 N CB 37.154 - 45 N N 122.800 - 46 L HA 3.940 - 46 L HN 8.450 - 46 L CA 56.054 - 46 L CB 41.754 - 46 L N 120.200 - 47 M HA 4.780 - 47 M HN 7.790 - 47 M CA 55.054 - 47 M CB 30.454 - 47 M N 110.400 - 48 N HA 5.560 - 48 N HN 7.250 - 48 N CA 52.554 - 48 N CB 40.354 - 48 N N 119.500 - 49 W HA 5.420 - 49 W HN 9.810 - 49 W CA 56.154 - 49 W CB 30.354 - 49 W N 125.900 - 50 E HA 4.620 - 50 E HN 9.050 - 50 E CA 56.154 - 50 E CB 31.054 - 50 E N 121.700 - 51 C HA 5.440 - 51 C HN 9.080 - 51 C CA 54.854 - 51 C CB 31.554 - 51 C N 121.300 - 52 A HA 5.170 - 52 A HN 9.370 - 52 A CA 52.154 - 52 A CB 21.354 - 52 A N 124.600 - 53 I HA 4.310 - 53 I HN 8.690 - 53 I CA 56.454 - 53 I N 120.200 - 54 P HA 5.090 - 54 P CA 61.054 - 54 P CB 31.654 - 55 G HA2 4.130 - 55 G HN 8.510 - 55 G HA3 4.020 - 55 G CA 45.354 - 55 G N 106.000 - 56 K HA 4.210 - 56 K HN 8.810 - 56 K CA 57.554 - 56 K CB 33.354 - 56 K N 124.800 - 59 T HA 5.330 - 59 T HN 7.660 - 59 T CA 59.554 - 59 T CB 70.654 - 59 T N 109.100 - 60 P HA 4.510 - 60 P CA 64.454 - 60 P CB 31.154 - 61 W HA 4.030 - 61 W HN 7.560 - 61 W CA 56.754 - 61 W CB 28.654 - 61 W N 117.200 - 62 E HA 4.210 - 62 E HN 7.820 - 62 E CA 58.454 - 62 E CB 29.854 - 62 E N 120.600 - 63 G HA2 4.430 - 63 G HN 9.330 - 63 G HA3 3.690 - 63 G CA 44.254 - 63 G N 114.800 - 64 G HA2 4.090 - 64 G HN 7.750 - 64 G CA 44.654 - 64 G N 104.000 - 65 L HA 4.460 - 65 L HN 7.880 - 65 L CA 54.254 - 65 L CB 43.754 - 65 L N 126.400 - 66 F HA 4.700 - 66 F HN 8.620 - 66 F CA 57.054 - 66 F CB 39.954 - 66 F N 125.900 - 67 K HA 4.820 - 67 K HN 8.390 - 67 K CA 56.554 - 67 K CB 32.654 - 67 K N 125.000 - 68 L HA 4.810 - 68 L HN 8.650 - 68 L CA 53.254 - 68 L CB 45.754 - 68 L N 124.600 - 69 R HA 5.220 - 69 R HN 9.280 - 69 R CA 53.654 - 69 R CB 32.854 - 69 R N 127.300 - 70 M HA 4.880 - 70 M HN 9.020 - 70 M CA 54.254 - 70 M CB 36.454 - 70 M N 126.000 - 71 L HA 5.000 - 71 L HN 8.620 - 71 L CA 53.254 - 71 L CB 43.454 - 71 L N 124.200 - 72 F HA 4.210 - 72 F HN 8.560 - 72 F CA 57.054 - 72 F CB 41.554 - 72 F N 122.800 - 73 K HA 4.580 - 73 K HN 8.600 - 73 K CA 54.954 - 73 K CB 34.454 - 73 K N 120.600 - 74 D HA 4.280 - 74 D HN 8.410 - 74 D CA 56.554 - 74 D CB 40.854 - 74 D N 116.600 - 75 D HA 4.770 - 75 D HN 7.870 - 75 D CA 52.554 - 75 D CB 39.354 - 75 D N 113.100 - 76 Y HA 4.240 - 76 Y HN 7.990 - 76 Y CA 57.254 - 76 Y CB 38.254 - 76 Y N 125.900 - 77 P CA 64.054 - 77 P CB 32.054 - 78 S HA 4.420 - 78 S HN 9.130 - 78 S CA 62.354 - 78 S N 121.700 - 79 S HA 4.630 - 79 S HN 7.210 - 79 S CA 53.354 - 79 S N 112.800 - 80 P HA 4.390 - 81 P HA 4.140 - 81 P CA 61.254 - 81 P CB 30.154 - 82 K HA 4.300 - 82 K HN 8.250 - 82 K CA 54.954 - 82 K CB 33.654 - 82 K N 119.500 - 83 C HA 5.250 - 83 C HN 8.900 - 83 C CA 57.054 - 83 C CB 29.654 - 83 C N 122.800 - 84 K HA 4.840 - 84 K HN 8.820 - 84 K CA 53.754 - 84 K CB 36.354 - 84 K N 122.400 - 85 F HA 4.620 - 85 F HN 8.960 - 85 F CA 60.654 - 85 F CB 40.054 - 85 F N 125.900 - 86 E HA 4.510 - 86 E HN 7.910 - 86 E CA 52.654 - 86 E CB 32.354 - 86 E N 123.700 - 88 P HA 4.000 - 88 P CA 64.254 - 88 P CB 32.254 - 89 L HA 4.580 - 89 L CA 52.754 - 89 L CB 45.354 - 89 L N 117.500 - 90 F HA 4.590 - 90 F HN 9.460 - 90 F CA 58.754 - 90 F CB 38.754 - 90 F N 124.200 - 91 H HA 4.560 - 91 H HN 6.890 - 91 H CA 56.454 - 91 H N 124.300 - 92 P HA 4.380 - 92 P CA 65.954 - 93 N HA 4.520 - 93 N HN 11.620 - 93 N CA 53.254 - 93 N CB 41.654 - 93 N N 115.700 - 94 V HA 4.590 - 94 V HN 7.330 - 94 V CA 60.854 - 94 V CB 33.254 - 94 V N 120.200 - 95 Y HA 4.580 - 95 Y HN 9.110 - 95 Y CA 58.754 - 95 Y N 125.000 - 96 P HA 4.350 - 96 P CA 65.554 - 96 P CB 31.454 - 97 S HA 4.390 - 97 S HN 7.550 - 97 S CA 58.554 - 97 S CB 63.954 - 97 S N 107.100 - 98 G HA2 4.140 - 98 G HN 9.100 - 98 G CA 45.154 - 98 G N 111.500 - 99 T HA 4.400 - 99 T HN 7.850 - 99 T CA 64.754 - 99 T CB 68.454 - 99 T N 119.700 - 100 V HA 4.120 - 100 V HN 8.350 - 100 V CA 62.754 - 100 V CB 33.454 - 100 V N 126.200 - 101 C HA 4.720 - 101 C HN 8.390 - 101 C CA 58.054 - 101 C CB 27.354 - 101 C N 127.700 - 102 L HA 4.740 - 102 L HN 7.710 - 102 L CA 54.054 - 102 L CB 45.854 - 102 L N 125.900 - 103 S HA 4.300 - 103 S HN 9.250 - 103 S CA 63.354 - 103 S N 124.200 - 104 I HA 4.010 - 104 I HN 7.320 - 104 I CA 63.854 - 104 I CB 38.054 - 104 I N 114.200 - 105 L HA 4.680 - 105 L HN 7.780 - 105 L CA 52.854 - 105 L CB 41.054 - 105 L N 114.400 - 106 E HA 4.720 - 106 E HN 7.350 - 106 E CA 54.954 - 106 E CB 30.854 - 106 E N 118.500 - 107 E HA 4.070 - 107 E HN 9.540 - 107 E CA 59.454 - 107 E CB 29.954 - 107 E N 127.900 - 109 K HA 4.740 - 109 K HN 7.680 - 109 K CA 55.754 - 109 K CB 32.654 - 109 K N 119.900 - 110 D HA 4.980 - 110 D HN 7.500 - 110 D CA 54.854 - 110 D CB 42.354 - 110 D N 117.900 - 111 W HA 4.780 - 111 W HN 7.520 - 111 W CA 59.554 - 111 W CB 29.854 - 111 W N 119.700 - 112 R HA 4.350 - 112 R HN 5.890 - 112 R CA 52.054 - 112 R CB 32.054 - 112 R N 125.900 - 113 P HA 4.340 - 113 P CA 64.054 - 113 P CB 31.554 - 114 A HA 4.040 - 114 A HN 6.940 - 114 A CA 52.754 - 114 A CB 18.854 - 114 A N 114.600 - 115 I HA 3.770 - 115 I HN 7.270 - 115 I CA 63.254 - 115 I CB 35.954 - 115 I N 121.100 - 116 T HA 5.060 - 116 T HN 7.700 - 116 T CA 59.854 - 116 T CB 72.454 - 116 T N 116.600 - 117 I HA 3.490 - 117 I HN 9.670 - 117 I CA 66.554 - 117 I CB 37.154 - 117 I N 121.300 - 118 K HA 4.150 - 118 K HN 8.280 - 118 K CA 60.854 - 118 K CB 32.354 - 118 K N 117.700 - 119 Q HA 3.960 - 119 Q HN 7.690 - 119 Q CA 58.854 - 119 Q CB 28.854 - 119 Q N 116.800 - 120 I HA 3.500 - 120 I HN 8.290 - 120 I CA 66.054 - 120 I CB 38.454 - 120 I N 120.600 - 121 L HA 4.040 - 121 L HN 8.410 - 121 L CA 58.554 - 121 L CB 41.454 - 121 L N 117.500 - 122 L HA 4.260 - 122 L HN 8.560 - 122 L CA 58.054 - 122 L CB 41.754 - 122 L N 119.700 - 123 G HA2 3.960 - 123 G HN 8.240 - 123 G CA 46.654 - 123 G N 108.900 - 124 I HA 3.600 - 124 I HN 8.660 - 124 I CA 65.054 - 124 I CB 37.354 - 124 I N 123.300 - 125 Q HA 4.270 - 125 Q HN 8.500 - 125 Q CA 60.154 - 125 Q CB 28.354 - 125 Q N 119.500 - 126 E HA 4.080 - 126 E HN 8.250 - 126 E CA 58.554 - 126 E CB 29.254 - 126 E N 118.900 - 127 L HA 4.020 - 127 L HN 7.520 - 127 L CA 55.754 - 127 L CB 42.854 - 127 L N 120.500 - 128 L HA 4.170 - 128 L HN 7.440 - 128 L CA 56.854 - 128 L CB 38.554 - 128 L N 114.300 - 129 N HA 5.020 - 129 N HN 7.200 - 129 N CA 54.254 - 129 N CB 40.854 - 129 N N 111.500 - 130 E HA 4.850 - 130 E HN 7.730 - 130 E CA 53.054 - 130 E CB 30.154 - 130 E N 119.900 - 131 P HA 4.470 - 131 P CA 62.454 - 131 P CB 32.054 - 132 N HA 4.970 - 132 N HN 9.490 - 132 N CA 51.354 - 132 N CB 38.754 - 132 N N 119.500 - 133 I HA 3.940 - 133 I HN 8.580 - 133 I CA 62.154 - 133 I CB 37.754 - 133 I N 121.100 - 135 D HA 5.000 - 135 D HN 6.940 - 135 D CA 51.454 - 135 D CB 41.854 - 135 D N 117.100 - 136 P HA 3.880 - 136 P CA 62.754 - 136 P CB 30.554 - 137 A HA 4.050 - 137 A HN 8.700 - 137 A CA 52.254 - 137 A CB 19.054 - 137 A N 125.500 - 138 Q HA 4.680 - 138 Q HN 7.050 - 138 Q CA 54.454 - 138 Q CB 30.654 - 138 Q N 116.600 - 139 A HA 4.700 - 139 A HN 8.720 - 139 A CA 55.754 - 139 A CB 18.754 - 139 A N 127.700 - 140 E HA 4.240 - 140 E HN 9.230 - 140 E CA 60.454 - 140 E CB 29.254 - 140 E N 120.200 - 141 A HA 3.880 - 141 A HN 7.740 - 141 A CA 54.954 - 141 A CB 16.854 - 141 A N 117.000 - 142 Y HA 3.900 - 142 Y HN 7.810 - 142 Y CA 61.754 - 142 Y N 115.700 - 143 T HA 3.710 - 143 T HN 8.540 - 143 T CA 67.154 - 143 T CB 68.954 - 143 T N 116.200 - 144 I HA 3.850 - 144 I HN 8.140 - 144 I CA 64.954 - 144 I CB 38.054 - 144 I N 120.200 - 145 Y HA 3.890 - 145 Y HN 8.270 - 145 Y CA 63.154 - 145 Y CB 38.154 - 145 Y N 119.600 - 146 C HA 3.910 - 146 C HN 7.610 - 146 C CA 62.554 - 146 C CB 28.054 - 146 C N 111.700 - 147 Q HA 4.360 - 147 Q HN 8.280 - 147 Q CA 57.054 - 147 Q CB 30.354 - 147 Q N 115.700 - 148 N HA 4.830 - 148 N HN 9.030 - 148 N CA 51.854 - 148 N CB 37.654 - 148 N N 119.300 - 150 V HA 3.880 - 150 V HN 8.000 - 150 V CA 66.254 - 150 V CB 31.654 - 150 V N 117.900 - 151 E HA 4.130 - 151 E HN 7.280 - 151 E CA 57.954 - 151 E CB 28.854 - 151 E N 121.900 - 152 Y HA 4.240 - 152 Y HN 8.530 - 152 Y CA 63.354 - 152 Y CB 41.754 - 152 Y N 119.700 - 153 E HA 3.730 - 153 E HN 8.610 - 153 E CA 60.254 - 153 E CB 28.754 - 153 E N 117.300 - 154 K HA 3.900 - 154 K HN 7.830 - 154 K CA 60.254 - 154 K CB 32.454 - 154 K N 119.700 - 155 R HA 3.850 - 155 R HN 8.020 - 155 R CA 58.454 - 155 R CB 29.154 - 155 R N 119.700 - 156 V HA 3.070 - 156 V HN 8.290 - 156 V CA 66.754 - 156 V CB 30.754 - 156 V N 121.000 - 157 R HA 4.140 - 157 R HN 8.580 - 157 R CA 59.854 - 157 R CB 29.954 - 157 R N 121.100 - 158 A HA 4.150 - 158 A HN 7.730 - 158 A CA 55.154 - 158 A CB 17.754 - 158 A N 120.800 - 159 Q HA 4.140 - 159 Q HN 7.770 - 159 Q CA 58.754 - 159 Q CB 30.454 - 159 Q N 119.900 - 160 A HA 4.240 - 160 A HN 8.370 - 160 A CA 55.654 - 160 A CB 18.254 - 160 A N 122.800 - 161 K HA 4.050 - 161 K HN 7.430 - 161 K CA 58.054 - 161 K CB 32.154 - 161 K N 114.600 - 162 K HA 3.930 - 162 K HN 7.610 - 162 K CA 58.254 - 162 K CB 32.154 - 162 K N 119.700 - 163 F HA 4.890 - 163 F HN 7.400 - 163 F CA 56.554 - 163 F CB 37.354 - 163 F N 115.900 - -S2 -11 0.701202362569 G -12 0.7440911822 I -13 0.825853832066 A -14 0.839351207834 L -15 0.822396666863 S -16 0.797827161624 R -17 0.804166879439 L -18 0.814777328457 A -19 0.834596191029 Q -20 0.844925314778 E -21 0.850974909455 R -22 0.855419472142 K -23 0.855521586319 A -24 0.866371118531 W -29 0.776908486577 P -30 0.793622455177 F -31 0.807173182163 G -32 0.813969440622 F -33 0.831695396705 V -34 0.845924857469 A -35 0.841068863403 V -36 0.772454476479 P -37 0.584766606839 T -45 0.824238273721 N -46 0.827114483304 L -47 0.852736435707 M -48 0.862728953771 N -49 0.880875330228 W -50 0.88404231026 E -51 0.901612428757 C -52 0.894517882508 A -53 0.861906877993 I -54 0.811860336478 P -55 0.741829970077 G -56 0.733135663118 K -59 0.824395536246 T -60 0.817617459877 P -61 0.827789292998 W -62 0.816620185074 E -63 0.812183827182 G -64 0.769876754984 G -65 0.750837789766 L -66 0.755693281492 F -67 0.810446687196 K -68 0.867913754484 L -69 0.902844433522 R -70 0.89139238239 M -71 0.869648417954 L -72 0.854107444677 F -73 0.850235173883 K -74 0.847376159112 D -75 0.80429089286 D -76 0.797833106033 Y -77 0.802365760617 P -78 0.850907653713 S -79 0.864554669185 S -80 0.856402226285 P -81 0.844595721632 P -82 0.844445546037 K -83 0.862666429152 C -84 0.864842504705 K -85 0.832171873252 F -86 0.785736858863 E -88 0.797323001938 P -89 0.840604608606 L -90 0.846818383408 F -91 0.859755003995 H -92 0.853175356538 P -93 0.847077232239 N -94 0.833465910602 V -95 0.804484335271 Y -96 0.755104814576 P -97 0.734211977533 S -98 0.723167685518 G -99 0.745140838057 T -100 0.736673639895 V -101 0.77543411808 C -102 0.816711398541 L -103 0.881676642407 S -104 0.889703066912 I -105 0.891764851913 L -106 0.881149318475 E -107 0.879797260485 E -109 0.858286511624 K -110 0.847920022128 D -111 0.832173196212 W -112 0.828674039448 R -113 0.825650155993 P -114 0.843407678548 A -115 0.870575148416 I -116 0.900281610969 T -117 0.916996367663 I -118 0.915728792485 K -119 0.910548968589 Q -120 0.902617963672 I -121 0.872445322555 L -122 0.849099366878 L -123 0.839038369871 G -124 0.86091881747 I -125 0.861524227906 Q -126 0.848539879602 E -127 0.831973471069 L -128 0.834815648239 L -129 0.824151066099 N -130 0.798387570475 E -131 0.75511448736 P -132 0.731650796761 N -133 0.707515542203 I -135 0.7390664383 D -136 0.778143446445 P -137 0.792404248803 A -138 0.831926506775 Q -139 0.861959837234 A -140 0.891866548195 E -141 0.906823845977 A -142 0.915475344961 Y -143 0.920380745927 T -144 0.921489815641 I -145 0.919900016726 Y -146 0.895077832016 C -147 0.833439311282 Q -148 0.805358011016 N -150 0.847325939302 V -151 0.877155245224 E -152 0.903327159997 Y -153 0.910426749797 E -154 0.91202749685 K -155 0.908553119406 R -156 0.907865728086 V -157 0.889303313838 R -158 0.86635191884 A -159 0.842389428248 Q -160 0.834406918667 A -161 0.834104456538 K -162 0.835989024805 K -163 0.837250220491 F - -pH -6.00 diff --git a/train_model/shifts/4134.tab b/train_model/shifts/4134.tab deleted file mode 100644 index 4ca8a62..0000000 --- a/train_model/shifts/4134.tab +++ /dev/null @@ -1,584 +0,0 @@ -REMARK 21 H HN 8.570 88.157 54.772 -REMARK 21 H HA 4.831 88.157 54.772 -REMARK 21 H CA 55.300 88.157 54.772 -REMARK 21 H N 119.050 88.157 54.772 -REMARK 22 A HN 8.410 97.783 54.772 -REMARK 22 A HA 4.441 97.783 54.772 -REMARK 22 A CA 52.700 97.783 54.772 -REMARK 22 A CB 19.600 97.783 54.772 -REMARK 22 A N 125.220 97.783 54.772 -REMARK 23 E HN 8.420 96.390 54.772 -REMARK 23 E HA 4.441 96.390 54.772 -REMARK 23 E CA 55.700 96.390 54.772 -REMARK 23 E CB 29.100 96.390 54.772 -REMARK 23 E N 119.980 96.390 54.772 -REMARK 24 F HN 8.470 98.510 54.772 -REMARK 24 F HA 4.831 98.510 54.772 -REMARK 24 F CA 57.900 98.510 54.772 -REMARK 24 F CB 39.800 98.510 54.772 -REMARK 24 F N 121.670 98.510 54.772 -REMARK 25 D HN 8.520 98.723 54.772 -REMARK 25 D HA 4.831 98.723 54.772 -REMARK 25 D CA 52.700 98.723 54.772 -REMARK 25 D CB 38.100 98.723 54.772 -REMARK 25 D N 121.890 98.723 54.772 -REMARK 26 G HN 7.800 99.000 54.772 -REMARK 26 G HA2 3.920 99.000 54.772 -REMARK 26 G CA 45.800 99.000 54.772 -REMARK 26 G N 108.630 99.000 54.772 -REMARK 27 K HN 8.140 99.000 54.772 -REMARK 27 K HA 4.441 99.000 54.772 -REMARK 27 K CA 56.600 99.000 54.772 -REMARK 27 K CB 32.900 99.000 54.772 -REMARK 27 K N 120.580 99.000 54.772 -REMARK 28 E HN 8.450 99.000 54.772 -REMARK 28 E HA 4.441 99.000 54.772 -REMARK 28 E CA 56.200 99.000 54.772 -REMARK 28 E CB 28.600 99.000 54.772 -REMARK 28 E N 121.020 99.000 54.772 -REMARK 29 N HN 8.550 99.000 54.772 -REMARK 29 N HA 4.831 99.000 54.772 -REMARK 29 N CA 53.600 99.000 54.772 -REMARK 29 N CB 38.500 99.000 54.772 -REMARK 29 N N 119.880 99.000 54.772 -REMARK 30 E HN 8.440 99.000 54.772 -REMARK 30 E HA 4.441 99.000 54.772 -REMARK 30 E CA 56.600 99.000 54.772 -REMARK 30 E CB 28.600 99.000 54.772 -REMARK 30 E N 121.080 99.000 54.772 -REMARK 32 L HN 8.210 99.000 54.772 -REMARK 32 L CA 55.700 99.000 54.772 -REMARK 32 L CB 42.400 99.000 54.772 -REMARK 32 L N 122.460 99.000 54.772 -REMARK 33 E HN 8.290 99.000 54.772 -REMARK 33 E HA 4.361 99.000 54.772 -REMARK 33 E CA 56.200 99.000 54.772 -REMARK 33 E CB 28.600 99.000 54.772 -REMARK 33 E N 120.670 99.000 54.772 -REMARK 34 A HN 8.270 99.000 54.772 -REMARK 34 A HA 4.361 99.000 54.772 -REMARK 34 A CA 52.700 99.000 54.772 -REMARK 34 A CB 19.200 99.000 54.772 -REMARK 34 A N 124.610 99.000 54.772 -REMARK 35 L HN 8.160 99.000 54.772 -REMARK 35 L CA 55.300 99.000 54.772 -REMARK 35 L CB 42.400 99.000 54.772 -REMARK 35 L N 120.810 99.000 54.772 -REMARK 36 N HN 8.440 99.000 54.772 -REMARK 36 N CA 53.200 99.000 54.772 -REMARK 36 N CB 38.500 99.000 54.772 -REMARK 36 N N 119.410 99.000 54.772 -REMARK 37 I HN 8.090 94.787 54.772 -REMARK 37 I HA 4.281 94.787 54.772 -REMARK 37 I CA 61.300 94.787 54.772 -REMARK 37 I CB 39.200 94.787 54.772 -REMARK 37 I N 120.860 94.787 54.772 -REMARK 100 F HN 8.400 93.623 54.772 -REMARK 100 F HA 4.751 93.623 54.772 -REMARK 100 F CA 57.400 93.623 54.772 -REMARK 100 F CB 39.800 93.623 54.772 -REMARK 100 F N 121.960 93.623 54.772 -REMARK 101 K HN 8.400 94.417 54.772 -REMARK 101 K HA 4.521 94.417 54.772 -REMARK 101 K CA 56.200 94.417 54.772 -REMARK 101 K CB 33.400 94.417 54.772 -REMARK 101 K N 123.810 94.417 54.772 -REMARK 102 T HN 8.290 97.177 54.772 -REMARK 102 T CA 61.700 97.177 54.772 -REMARK 102 T CB 69.900 97.177 54.772 -REMARK 102 T N 116.390 97.177 54.772 -REMARK 103 K HN 8.600 97.517 54.772 -REMARK 103 K HA 4.521 97.517 54.772 -REMARK 103 K CA 56.600 97.517 54.772 -REMARK 103 K CB 33.400 97.517 54.772 -REMARK 103 K N 124.020 97.517 54.772 -REMARK 104 T HN 8.280 96.540 54.772 -REMARK 104 T HA 4.441 96.540 54.772 -REMARK 104 T CA 62.200 96.540 54.772 -REMARK 104 T CB 69.900 96.540 54.772 -REMARK 104 T N 115.210 96.540 54.772 -REMARK 105 G HN 8.490 95.877 54.772 -REMARK 105 G HA2 4.000 95.877 54.772 -REMARK 105 G CA 45.400 95.877 54.772 -REMARK 105 G N 111.210 95.877 54.772 -REMARK 106 E HN 8.270 96.287 54.772 -REMARK 106 E HA 4.521 96.287 54.772 -REMARK 106 E CA 55.700 96.287 54.772 -REMARK 106 E CB 29.100 96.287 54.772 -REMARK 106 E N 119.910 96.287 54.772 - -DATA SEQUENCE AEQGIAFPND FRRDHTSDQL HAEFDGKENE ELEALNIEVA VAGRMMTRRI -DATA SEQUENCE MGKASFVTLQ DVGGRIQLYV ARDDLPEGVY NEQFKKWDLG DILGAKGKLF -DATA SEQUENCE KTKTGELSIH CTELRLLTKA -DATA SEQUENCE KTKTGELSIH CTELRLLTKA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 E HN 8.780 - 2 E HA 4.521 - 2 E CA 55.409 - 2 E CB 29.831 - 2 E N 120.280 - 3 Q HN 8.700 - 3 Q HA 4.521 - 3 Q CA 55.409 - 3 Q CB 30.631 - 3 Q N 122.640 - 4 G HN 8.550 - 4 G HA2 4.000 - 4 G CA 45.109 - 4 G N 110.620 - 5 I HN 8.030 - 5 I HA 4.281 - 5 I CA 60.609 - 5 I CB 39.731 - 5 I N 120.080 - 6 A HN 8.350 - 6 A HA 4.441 - 6 A CA 52.009 - 6 A CB 20.331 - 6 A N 128.120 - 7 F HN 8.280 - 7 F HA 4.991 - 7 F CA 55.409 - 7 F CB 39.731 - 7 F N 120.320 - 8 P HA 4.501 - 8 P CA 63.209 - 8 P CB 32.831 - 9 N HN 8.590 - 9 N HA 4.751 - 9 N CA 53.309 - 9 N CB 39.231 - 9 N N 118.530 - 10 D HN 8.370 - 10 D HA 4.831 - 10 D CA 52.909 - 10 D CB 38.831 - 10 D N 119.090 - 11 F HN 8.160 - 11 F HA 4.671 - 11 F CB 40.131 - 11 F N 120.810 - 12 R HN 8.270 - 12 R HA 4.381 - 12 R CA 55.909 - 12 R CB 31.531 - 12 R N 122.560 - 13 R HN 8.330 - 13 R HA 4.361 - 13 R CA 55.909 - 13 R CB 31.531 - 13 R N 121.910 - 14 D HN 8.490 - 14 D HA 4.831 - 14 D CA 52.909 - 14 D CB 38.831 - 14 D N 119.800 - 15 H HN 8.580 - 15 H HA 4.911 - 15 H CA 55.009 - 15 H N 119.120 - 16 T HN 8.300 - 16 T CA 61.409 - 16 T CB 70.631 - 16 T N 115.620 - 17 S HN 8.540 - 17 S HA 4.601 - 17 S CA 58.009 - 17 S CB 64.631 - 17 S N 117.970 - 18 D HN 8.610 - 18 D HA 4.831 - 18 D CA 52.909 - 18 D CB 38.831 - 18 D N 121.490 - 19 Q HN 8.390 - 19 Q HA 4.441 - 19 Q CB 30.231 - 19 Q N 120.790 - 20 L HN 8.270 - 20 L HA 4.431 - 20 L CA 55.409 - 20 L CB 43.131 - 20 L N 123.050 - 45 M HN 8.550 - 45 M HA 4.671 - 45 M CA 55.409 - 45 M CB 33.631 - 45 M N 121.800 - 46 M HN 8.590 - 46 M HA 4.751 - 46 M CA 55.009 - 46 M CB 33.631 - 46 M N 122.640 - 47 T HN 8.280 - 47 T CA 61.409 - 47 T CB 70.631 - 47 T N 116.300 - 48 R HN 8.490 - 48 R HA 4.521 - 48 R CA 55.909 - 48 R CB 31.931 - 48 R N 124.100 - 49 R HN 8.550 - 49 R HA 4.521 - 49 R CA 55.909 - 49 R CB 31.931 - 49 R N 123.750 - 50 I HN 8.470 - 50 I HA 4.281 - 50 I CA 60.609 - 50 I CB 39.231 - 50 I N 123.650 - 51 M HN 8.650 - 51 M HA 4.681 - 51 M CA 55.009 - 51 M CB 33.631 - 51 M N 125.780 - 52 G HN 8.470 - 52 G HA2 4.000 - 52 G CA 45.109 - 52 G N 110.390 - 53 K HN 8.330 - 53 K HA 4.441 - 53 K CA 55.909 - 53 K CB 34.131 - 53 K N 121.200 - 54 A HN 8.510 - 54 A HA 4.441 - 54 A CA 52.409 - 54 A CB 20.331 - 54 A N 125.760 - 55 S HN 8.320 - 55 S CA 58.009 - 55 S CB 64.631 - 55 S N 115.440 - 56 F HN 8.300 - 56 F HA 4.831 - 56 F CA 57.609 - 56 F CB 40.531 - 56 F N 122.240 - 57 V HN 8.190 - 57 V CA 61.909 - 57 V CB 34.131 - 57 V N 122.260 - 58 T HN 8.300 - 58 T HA 4.521 - 58 T CA 61.409 - 58 T CB 70.631 - 58 T N 119.000 - 59 L HN 8.430 - 59 L HA 4.521 - 59 L CA 55.109 - 59 L CB 43.131 - 59 L N 125.230 - 60 Q HN 8.500 - 60 Q HA 4.441 - 60 Q CA 55.409 - 60 Q CB 30.631 - 60 Q N 120.840 - 61 D HN 8.590 - 61 D HA 4.911 - 61 D CA 52.409 - 61 D CB 38.831 - 61 D N 120.450 - 62 V HN 8.250 - 62 V HA 4.281 - 62 V CA 62.309 - 62 V CB 33.631 - 62 V N 120.900 - 63 G HN 8.600 - 63 G HA2 4.000 - 63 G CA 45.109 - 63 G N 112.630 - 64 G HN 8.260 - 64 G HA2 4.000 - 64 G CA 45.109 - 64 G N 108.300 - 65 R HN 8.280 - 65 R HA 4.361 - 65 R CA 55.409 - 65 R CB 31.931 - 65 R N 120.990 - 66 I HN 8.360 - 66 I HA 4.281 - 66 I CA 60.609 - 66 I CB 39.231 - 66 I N 123.150 - 67 Q HN 8.590 - 67 Q HA 4.521 - 67 Q CA 55.009 - 67 Q CB 30.631 - 67 Q N 125.620 - 68 L HN 8.380 - 68 L HA 4.441 - 68 L CA 55.009 - 68 L CB 43.131 - 68 L N 124.600 - 69 Y HN 8.410 - 69 Y HA 4.741 - 69 Y CA 57.609 - 69 Y CB 39.731 - 69 Y N 121.960 - 70 V HN 8.040 - 70 V HA 4.131 - 70 V CA 61.409 - 70 V CB 34.131 - 70 V N 124.310 - 71 A HN 8.380 - 71 A HA 4.361 - 71 A CA 52.009 - 71 A CB 19.931 - 71 A N 128.510 - 72 R HN 8.410 - 72 R HA 4.451 - 72 R CA 56.309 - 72 R CB 31.531 - 72 R N 120.690 - 73 D HN 8.530 - 73 D HA 4.831 - 73 D CA 52.409 - 73 D CB 38.831 - 73 D N 119.350 - 74 D HN 8.430 - 74 D CB 38.831 - 74 D N 119.420 - 75 L HN 8.100 - 75 L HA 4.751 - 75 L CA 52.909 - 75 L CB 42.731 - 75 L N 123.190 - 76 P CA 62.709 - 76 P CB 32.831 - 77 E HN 8.550 - 77 E HA 4.441 - 77 E CA 55.909 - 77 E CB 29.831 - 77 E N 120.840 - 78 G HN 8.510 - 78 G HA2 3.990 - 78 G CA 45.109 - 78 G N 110.040 - 79 V HN 7.910 - 79 V HA 4.211 - 79 V CA 62.309 - 79 V CB 33.631 - 79 V N 119.280 - 81 N CB 39.731 - 82 E HN 8.420 - 82 E HA 4.601 - 82 E CB 29.331 - 82 E N 124.010 - 86 K HN 8.180 - 86 K HA 4.281 - 86 K CA 56.309 - 86 K CB 34.131 - 86 K N 121.950 - 87 W HN 8.260 - 87 W HA 4.831 - 87 W CA 56.709 - 87 W CB 30.631 - 87 W N 122.060 - 88 D HN 8.370 - 88 D HA 4.831 - 88 D N 120.880 - 89 L HN 8.130 - 89 L HA 4.361 - 89 L CA 55.409 - 89 L CB 42.731 - 89 L N 122.400 - 90 G HN 8.350 - 90 G HA2 3.920 - 90 G CA 45.109 - 90 G N 108.370 - 91 D HN 8.230 - 91 D HA 4.831 - 91 D CA 52.909 - 91 D CB 38.831 - 91 D N 118.810 - 92 I HN 8.160 - 92 I HA 4.281 - 92 I CA 61.009 - 92 I CB 39.231 - 92 I N 121.560 - 93 L HN 8.390 - 93 L HA 4.441 - 93 L CA 55.009 - 93 L CB 43.131 - 93 L N 125.740 - 94 G HN 8.360 - 94 G HA2 3.920 - 94 G CA 45.109 - 94 G N 109.640 - 95 A HN 8.210 - 95 A HA 4.441 - 95 A CA 52.409 - 95 A CB 20.331 - 95 A N 123.800 - 96 K HN 8.450 - 96 K HA 4.441 - 96 K CA 56.309 - 96 K CB 33.631 - 96 K N 120.400 - 97 G HN 8.390 - 97 G HA2 3.920 - 97 G CA 45.109 - 97 G N 109.640 - 98 K HN 8.200 - 98 K HA 4.411 - 98 K CA 55.909 - 98 K CB 34.131 - 98 K N 120.880 - 99 L HN 8.300 - 99 L HA 4.521 - 99 L CA 54.609 - 99 L CB 43.131 - 99 L N 123.230 - 108 S HN 8.430 - 108 S HA 4.601 - 108 S CA 57.609 - 108 S CB 64.631 - 108 S N 117.180 - 109 I HN 8.210 - 109 I HA 4.311 - 109 I CA 61.009 - 109 I CB 39.731 - 109 I N 122.460 - 110 H HN 8.680 - 110 H HA 4.911 - 110 H CA 55.009 - 110 H CB 29.831 - 110 H N 122.430 - 111 C HN 8.530 - 111 C HA 4.811 - 111 C CA 58.409 - 111 C CB 28.931 - 111 C N 121.730 - 112 T HN 8.510 - 112 T HA 4.441 - 112 T CA 61.909 - 112 T CB 70.231 - 112 T N 117.750 - 113 E HN 8.420 - 113 E HA 4.521 - 113 E CA 55.409 - 113 E CB 29.831 - 113 E N 123.240 - 115 R HN 8.480 - 115 R HA 4.441 - 115 R CA 55.409 - 115 R CB 31.531 - 115 R N 122.670 - 116 L HN 8.370 - 116 L HA 4.521 - 116 L CA 54.609 - 116 L CB 43.131 - 116 L N 124.010 - 117 L HN 8.450 - 117 L CA 54.609 - 117 L CB 43.131 - 117 L N 123.810 - 118 T HN 8.180 - 118 T HA 4.441 - 118 T CA 61.409 - 118 T CB 70.631 - 118 T N 115.740 - 119 K HN 8.450 - 119 K HA 4.441 - 119 K CA 55.909 - 119 K CB 34.131 - 119 K N 124.300 - 120 A HN 8.540 - 120 A HA 4.441 - 120 A CA 51.609 - 120 A CB 19.931 - 120 A N 127.720 - -S2 -2 0.476368722454 E -3 0.48124884848 Q -4 0.503571652732 G -5 0.534912548278 I -6 0.5673557441 A -7 0.562407910253 F -8 0.486169364141 P -9 0.394304403225 N -10 0.359535563096 D -11 0.369198371724 F -12 0.396302981334 R -13 0.390417668531 R -14 0.384950271107 D -15 0.416753985297 H -16 0.433643075704 T -17 0.420034997769 S -18 0.368305946806 D -19 0.355218111509 Q -20 0.358192170998 L -45 0.560518451074 M -46 0.58776564882 M -47 0.610641004704 T -48 0.622379493848 R -49 0.633272023578 R -50 0.605543715372 I -51 0.555778474344 M -52 0.47196242284 G -53 0.452600517836 K -54 0.455502762513 A -55 0.518937416431 S -56 0.564295696224 F -57 0.607234811574 V -58 0.608287988563 T -59 0.569242753502 L -60 0.540865198383 Q -61 0.493012579191 D -62 0.461314223098 V -63 0.434774612994 G -64 0.454820708612 G -65 0.519303340948 R -66 0.583729834086 I -67 0.624991895738 Q -68 0.624431866198 L -69 0.623374048971 Y -70 0.606064041383 V -71 0.537109369045 A -72 0.49143699329 R -73 0.4942931398 D -74 0.557933823789 D -75 0.590510011038 L -76 0.523843683017 P -77 0.431442486764 E -78 0.420570223013 G -79 0.471433319583 V -81 0.635169937543 N -82 0.66685425712 E -86 0.476482240714 K -87 0.524208999178 W -88 0.498422002454 D -89 0.402807571489 L -90 0.332791190292 G -91 0.338558994216 D -92 0.377834394578 I -93 0.395791043385 L -94 0.37337669823 G -95 0.356825713168 A -96 0.364952837087 K -97 0.402634471653 G -98 0.480730124316 K -99 0.56213652364 L -108 0.638828994438 S -109 0.563172932786 I -110 0.476847295388 H -111 0.437713341416 C -112 0.439773289512 T -113 0.499601450366 E -115 0.605815852134 R -116 0.609305286286 L -117 0.597353420382 L -118 0.59106224252 T -119 0.596461831494 K -120 0.605417884722 A - -pH -2.80 diff --git a/train_model/shifts/4149.tab b/train_model/shifts/4149.tab deleted file mode 100644 index 57b77c1..0000000 --- a/train_model/shifts/4149.tab +++ /dev/null @@ -1,757 +0,0 @@ - -DATA SEQUENCE SKVVYVSHDG TRRELDVADG VSLMQAAVSN GIYDIVGDCG GSASCATCHV -DATA SEQUENCE YVNEAFTDKV PAANEREIGM LECVTAELKP NSRLSCQIIM TPELDGIVVD -DATA SEQUENCE VPDRQW - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 S HA 4.090 - 1 S C 169.600 - 1 S CA 57.900 - 1 S CB 63.800 - 2 K HN 9.350 - 2 K HA 4.940 - 2 K C 174.500 - 2 K CA 56.500 - 2 K CB 33.300 - 2 K CG 24.500 - 2 K N 127.800 - 3 V HN 8.620 - 3 V HA 4.480 - 3 V C 173.500 - 3 V CA 59.800 - 3 V CB 35.100 - 3 V N 123.900 - 4 V HN 8.830 - 4 V HA 4.680 - 4 V C 174.000 - 4 V CA 60.700 - 4 V CB 32.800 - 4 V N 127.500 - 5 Y HN 8.910 - 5 Y HA 4.980 - 5 Y C 176.500 - 5 Y CA 56.400 - 5 Y CB 40.200 - 5 Y N 126.700 - 6 V HN 9.470 - 6 V HA 4.840 - 6 V C 176.400 - 6 V CA 61.200 - 6 V CB 32.000 - 6 V N 128.300 - 7 S HN 8.870 - 7 S HA 4.680 - 7 S CA 58.200 - 7 S CB 63.900 - 7 S N 123.200 - 8 H HN 8.110 - 8 H HA 4.470 - 8 H C 175.400 - 8 H CA 58.700 - 8 H CB 29.500 - 8 H N 122.900 - 9 D HN 7.440 - 9 D HA 4.410 - 9 D C 176.700 - 9 D CA 52.700 - 9 D CB 39.600 - 9 D N 117.900 - 10 G HN 8.110 - 10 G HA2 4.280 - 10 G HA3 3.500 - 10 G C 174.700 - 10 G CA 44.700 - 10 G N 109.400 - 11 T HN 7.990 - 11 T HA 4.000 - 11 T C 173.100 - 11 T CA 63.800 - 11 T CB 68.900 - 11 T N 119.200 - 12 R HN 8.710 - 12 R HA 5.060 - 12 R C 175.700 - 12 R CA 55.000 - 12 R CB 32.800 - 12 R CG 28.000 - 12 R N 126.500 - 13 R HN 9.040 - 13 R HA 4.640 - 13 R C 173.600 - 13 R CA 54.600 - 13 R CB 32.500 - 13 R CG 27.500 - 13 R N 125.700 - 14 E HN 8.690 - 14 E HA 5.190 - 14 E C 175.400 - 14 E CA 54.700 - 14 E CB 31.100 - 14 E CG 36.700 - 14 E N 125.400 - 15 L HN 9.440 - 15 L HA 4.720 - 15 L C 174.800 - 15 L CA 53.000 - 15 L CB 45.500 - 15 L CG 26.500 - 15 L N 126.900 - 16 D HN 8.370 - 16 D HA 4.960 - 16 D C 175.200 - 16 D CA 53.600 - 16 D CB 42.000 - 16 D N 122.200 - 17 V HN 9.110 - 17 V HA 4.090 - 17 V C 174.500 - 17 V CA 61.100 - 17 V CB 34.400 - 17 V N 126.800 - 18 A HN 8.480 - 18 A HA 4.150 - 18 A C 175.700 - 18 A CA 51.700 - 18 A CB 18.800 - 18 A N 132.200 - 19 D HN 7.880 - 19 D HA 4.110 - 19 D C 178.200 - 19 D CA 55.200 - 19 D CB 40.000 - 19 D N 119.300 - 20 G HN 9.030 - 20 G HA2 4.300 - 20 G HA3 3.460 - 20 G C 173.600 - 20 G CA 45.000 - 20 G N 110.800 - 21 V HN 7.480 - 21 V HA 4.150 - 21 V C 175.400 - 21 V CA 61.100 - 21 V CB 32.600 - 21 V N 123.200 - 22 S HN 8.760 - 22 S HA 5.470 - 22 S C 175.200 - 22 S CA 56.900 - 22 S CB 65.400 - 22 S N 122.000 - 23 L HN 8.550 - 23 L HA 4.100 - 23 L C 180.100 - 23 L CA 57.800 - 23 L CB 40.900 - 23 L CG 28.400 - 23 L N 120.000 - 24 M HN 7.080 - 24 M HA 4.160 - 24 M C 176.300 - 24 M CA 57.900 - 24 M CB 30.700 - 24 M CG 31.700 - 24 M N 120.300 - 25 Q HN 7.940 - 25 Q HA 3.840 - 25 Q C 179.300 - 25 Q CA 58.500 - 25 Q CB 27.800 - 25 Q CG 33.800 - 25 Q N 121.800 - 26 A HN 8.110 - 26 A HA 4.090 - 26 A C 179.300 - 26 A CA 54.500 - 26 A CB 18.900 - 26 A N 121.800 - 27 A HN 7.420 - 27 A HA 3.460 - 27 A C 180.000 - 27 A CA 54.800 - 27 A CB 17.500 - 27 A N 122.300 - 28 V HN 8.460 - 28 V HA 3.870 - 28 V C 180.200 - 28 V CA 65.600 - 28 V CB 31.900 - 28 V N 120.500 - 29 S HN 8.440 - 29 S HA 4.250 - 29 S C 174.800 - 29 S CA 61.200 - 29 S CB 63.500 - 29 S N 116.800 - 30 N HN 7.280 - 30 N HA 4.800 - 30 N C 174.300 - 30 N CA 53.100 - 30 N CB 40.800 - 30 N CG 177.600 - 30 N N 116.500 - 31 G HN 7.690 - 31 G HA2 3.910 - 31 G HA3 3.890 - 31 G C 174.600 - 31 G CA 46.600 - 31 G N 108.700 - 32 I HN 7.950 - 32 I HA 3.630 - 32 I C 176.000 - 32 I CA 61.900 - 32 I CB 36.700 - 32 I N 120.500 - 33 Y HN 7.600 - 33 Y HA 4.780 - 33 Y C 174.900 - 33 Y CA 59.000 - 33 Y CB 38.900 - 33 Y N 125.000 - 34 D HN 8.420 - 34 D HA 4.590 - 34 D C 175.400 - 34 D CA 53.900 - 34 D CB 40.800 - 34 D N 119.400 - 35 I HN 7.610 - 35 I HA 4.180 - 35 I C 175.100 - 35 I CA 61.300 - 35 I CB 39.300 - 35 I N 118.700 - 36 V HN 8.210 - 36 V HA 4.130 - 36 V C 175.800 - 36 V CA 60.700 - 36 V CB 32.500 - 36 V N 125.400 - 37 G HN 8.090 - 37 G HA2 3.860 - 37 G HA3 3.910 - 37 G C 172.500 - 37 G CA 44.700 - 37 G N 112.400 - 38 D HN 8.070 - 38 D HA 4.700 - 38 D C 176.500 - 38 D CA 53.100 - 38 D CB 41.100 - 38 D N 119.700 - 39 C HN 8.100 - 39 C HA 4.660 - 39 C C 175.600 - 39 C CA 59.200 - 39 C CB 30.400 - 39 C N 122.800 - 40 G HN 8.400 - 40 G HA2 3.960 - 40 G HA3 3.880 - 40 G C 174.700 - 40 G CA 45.400 - 40 G N 110.500 - 41 G HN 8.140 - 41 G HA2 4.070 - 41 G HA3 3.870 - 41 G CA 45.200 - 41 G N 110.200 - 42 S HN 8.350 - 42 S HA 4.400 - 42 S C 174.300 - 42 S CA 58.700 - 42 S CB 63.500 - 42 S N 112.500 - 43 A HN 8.160 - 43 A HA 4.360 - 43 A C 177.300 - 43 A CA 52.300 - 43 A CB 19.000 - 43 A N 125.600 - 44 S HN 8.100 - 44 S HA 4.450 - 44 S C 174.600 - 44 S CA 57.800 - 44 S CB 63.700 - 44 S N 114.000 - 45 C HN 8.210 - 45 C HA 4.460 - 45 C C 174.900 - 45 C CA 59.600 - 45 C CB 29.700 - 45 C N 120.200 - 46 A HN 8.330 - 46 A HA 4.090 - 46 A CA 54.900 - 46 A CB 19.200 - 46 A N 124.400 - 47 T HN 8.060 - 47 T HA 4.160 - 47 T C 174.500 - 47 T CA 62.200 - 47 T CB 68.700 - 47 T N 107.800 - 48 C HN 7.640 - 48 C HA 4.630 - 48 C C 175.800 - 48 C CA 57.600 - 48 C CB 30.500 - 48 C N 119.100 - 49 H HN 7.350 - 49 H HA 4.990 - 49 H C 173.800 - 49 H CA 55.700 - 49 H CB 29.500 - 49 H N 125.000 - 50 V HN 9.250 - 50 V HA 4.470 - 50 V C 172.600 - 50 V CA 58.500 - 50 V CB 36.800 - 50 V N 122.200 - 51 Y HN 8.540 - 51 Y HA 5.270 - 51 Y C 177.100 - 51 Y CA 53.700 - 51 Y CB 38.000 - 51 Y N 117.900 - 52 V HN 8.700 - 52 V HA 3.950 - 52 V C 175.100 - 52 V CA 62.900 - 52 V CB 32.100 - 52 V N 127.100 - 53 N HN 8.510 - 53 N HA 4.430 - 53 N C 176.600 - 53 N CA 55.900 - 53 N CB 41.500 - 53 N CG 176.500 - 53 N N 128.500 - 54 E HN 9.290 - 54 E HA 4.220 - 54 E C 176.700 - 54 E CA 59.400 - 54 E CB 29.000 - 54 E CG 36.100 - 54 E N 125.500 - 55 A HN 8.440 - 55 A HA 4.200 - 55 A C 177.800 - 55 A CA 53.500 - 55 A CB 17.700 - 55 A N 122.100 - 56 F HN 8.820 - 56 F HA 4.460 - 56 F C 176.700 - 56 F CA 58.500 - 56 F CB 41.200 - 56 F N 114.700 - 57 T HN 7.580 - 57 T HA 3.800 - 57 T C 175.600 - 57 T CA 65.700 - 57 T CB 68.200 - 57 T N 114.900 - 58 D HN 8.670 - 58 D HA 4.640 - 58 D C 176.500 - 58 D CA 54.700 - 58 D CB 39.300 - 58 D CG 178.900 - 58 D N 118.300 - 59 K HN 7.530 - 59 K HA 4.310 - 59 K C 176.100 - 59 K CA 56.600 - 59 K CB 34.200 - 59 K CG 25.000 - 59 K N 118.600 - 60 V HN 7.120 - 60 V HA 4.280 - 60 V CA 59.300 - 60 V CB 33.100 - 60 V N 119.300 - 61 P HA 4.330 - 61 P C 176.000 - 61 P CA 63.300 - 61 P CB 31.500 - 61 P CG 27.300 - 62 A HN 8.490 - 62 A HA 4.080 - 62 A C 177.900 - 62 A CA 52.200 - 62 A CB 18.800 - 62 A N 126.900 - 63 A HN 8.710 - 63 A HA 4.110 - 63 A C 177.400 - 63 A CA 53.000 - 63 A CB 18.800 - 63 A N 126.300 - 64 N HN 8.690 - 64 N HA 4.790 - 64 N C 174.900 - 64 N CA 50.500 - 64 N CB 38.800 - 64 N CG 176.200 - 64 N N 121.900 - 65 E HN 8.710 - 65 E HA 3.920 - 65 E C 178.800 - 65 E CA 59.800 - 65 E CB 29.100 - 65 E CG 36.100 - 65 E N 118.100 - 66 R HN 7.280 - 66 R HA 4.770 - 66 R C 178.400 - 66 R CA 58.200 - 66 R CB 29.300 - 66 R CG 27.300 - 66 R N 116.800 - 67 E HN 8.190 - 67 E HA 3.870 - 67 E C 177.700 - 67 E CA 59.500 - 67 E CG 35.700 - 67 E N 122.500 - 68 I HN 8.440 - 68 I HA 3.620 - 68 I C 178.800 - 68 I CA 65.100 - 68 I CB 37.300 - 68 I N 119.400 - 69 G HN 7.980 - 69 G HA2 3.880 - 69 G HA3 3.920 - 69 G C 176.600 - 69 G CA 46.500 - 69 G N 106.200 - 70 M HN 7.820 - 70 M HA 4.260 - 70 M C 179.100 - 70 M CA 58.300 - 70 M CB 34.000 - 70 M CG 32.400 - 70 M N 121.600 - 71 L HN 8.510 - 71 L HA 3.920 - 71 L C 177.400 - 71 L CA 57.200 - 71 L CB 41.600 - 71 L CG 27.300 - 71 L N 123.600 - 72 E HN 7.330 - 72 E HA 4.060 - 72 E C 177.600 - 72 E CA 58.200 - 72 E CB 27.800 - 72 E CG 36.300 - 72 E N 115.800 - 74 V HN 7.430 - 74 V HA 4.160 - 74 V C 175.900 - 74 V CA 62.200 - 74 V CB 32.100 - 74 V N 117.700 - 75 T HN 7.960 - 75 T HA 4.150 - 75 T C 174.500 - 75 T CA 61.500 - 75 T CB 68.700 - 75 T N 115.000 - 76 A HN 7.640 - 76 A HA 4.380 - 76 A C 176.000 - 76 A CA 51.500 - 76 A CB 20.400 - 76 A N 125.300 - 77 E HN 8.220 - 77 E HA 4.160 - 77 E C 176.000 - 77 E CA 56.300 - 77 E CB 29.700 - 77 E CG 35.700 - 77 E N 118.800 - 78 L HN 8.450 - 78 L HA 4.560 - 78 L C 176.800 - 78 L CA 55.100 - 78 L CB 42.200 - 78 L CG 26.700 - 78 L N 129.300 - 79 K HN 9.660 - 79 K HA 4.900 - 79 K CA 54.200 - 79 K CB 33.700 - 79 K CG 25.600 - 79 K N 127.200 - 80 P HA 4.420 - 80 P C 176.700 - 80 P CA 65.000 - 80 P CB 31.500 - 80 P CG 27.300 - 81 N HN 8.720 - 81 N HA 4.810 - 81 N C 175.100 - 81 N CA 52.000 - 81 N CB 35.100 - 81 N CG 178.600 - 81 N N 111.000 - 82 S HN 8.170 - 82 S HA 5.120 - 82 S C 174.400 - 82 S CA 62.400 - 82 S CB 63.900 - 82 S N 121.100 - 83 R HN 9.470 - 83 R HA 4.810 - 83 R C 174.700 - 83 R CA 51.500 - 83 R CB 35.100 - 83 R CG 27.000 - 83 R N 122.800 - 84 L HN 9.200 - 84 L HA 4.880 - 84 L C 178.300 - 84 L CA 53.000 - 84 L CB 41.100 - 84 L CG 27.000 - 84 L N 120.100 - 86 C HN 7.680 - 86 C HA 4.580 - 86 C C 174.400 - 86 C CA 56.900 - 86 C CB 30.200 - 86 C N 119.200 - 87 Q HN 7.920 - 87 Q HA 4.300 - 87 Q C 174.700 - 87 Q CA 53.500 - 87 Q CB 27.800 - 87 Q CG 33.900 - 87 Q N 118.400 - 88 I HN 6.940 - 88 I HA 4.110 - 88 I C 173.000 - 88 I CA 60.800 - 88 I CB 38.600 - 88 I N 120.600 - 89 I HN 8.650 - 89 I HA 3.890 - 89 I C 175.300 - 89 I CA 58.100 - 89 I CB 36.600 - 89 I N 129.000 - 90 M HN 8.420 - 90 M HA 4.490 - 90 M C 175.500 - 90 M CA 56.100 - 90 M CB 30.800 - 90 M CG 32.300 - 90 M N 126.300 - 91 T HN 7.280 - 91 T HA 4.740 - 91 T CA 58.200 - 91 T CB 70.500 - 91 T N 116.800 - 92 P HA 4.440 - 92 P C 179.400 - 92 P CA 65.000 - 92 P CB 31.500 - 92 P CG 27.300 - 93 E HN 8.360 - 93 E HA 4.130 - 93 E C 177.500 - 93 E CA 58.900 - 93 E CB 29.100 - 93 E CG 37.100 - 93 E N 116.800 - 94 L HN 7.820 - 94 L HA 4.460 - 94 L C 174.600 - 94 L CA 53.300 - 94 L CB 41.900 - 94 L CG 26.700 - 94 L N 118.300 - 95 D HN 7.140 - 95 D HA 4.150 - 95 D C 176.600 - 95 D CA 56.900 - 95 D CB 42.300 - 95 D N 118.700 - 96 G HN 9.810 - 96 G HA2 3.040 - 96 G HA3 4.240 - 96 G C 172.100 - 96 G CA 44.200 - 96 G N 118.100 - 97 I HN 7.920 - 97 I HA 1.320 - 97 I CA 61.500 - 97 I CB 37.300 - 97 I N 121.600 - 98 V HN 5.120 - 98 V HA 4.760 - 98 V C 175.200 - 98 V CA 59.000 - 98 V CB 34.300 - 98 V N 125.700 - 99 V HN 8.820 - 99 V HA 4.890 - 99 V C 172.800 - 99 V CA 57.800 - 99 V CB 34.100 - 99 V N 120.300 - 100 D HN 8.930 - 100 D HA 5.450 - 100 D C 175.600 - 100 D CA 52.700 - 100 D CB 43.000 - 100 D N 124.500 - 101 V HN 8.850 - 101 V HA 4.430 - 101 V CA 59.600 - 101 V CB 32.900 - 101 V N 124.200 - 102 P HA 4.470 - 102 P C 176.100 - 102 P CA 62.400 - 102 P CB 31.900 - 102 P CG 27.300 - 103 D HN 8.460 - 103 D HA 4.270 - 103 D C 175.900 - 103 D CA 53.800 - 103 D CB 40.500 - 103 D N 120.500 - 104 R HN 8.030 - 104 R HA 4.110 - 104 R C 175.400 - 104 R CA 55.600 - 104 R CB 30.600 - 104 R CG 27.100 - 104 R N 122.900 - 105 Q HN 8.200 - 105 Q HA 4.250 - 105 Q C 174.400 - 105 Q CA 55.500 - 105 Q CB 29.300 - 105 Q CG 33.800 - 105 Q N 121.900 - 106 W HN 7.580 - 106 W HA 4.500 - 106 W CA 58.100 - 106 W CB 29.700 - 106 W N 127.700 - -S2 -1 0.853208692663 S -2 0.854238199858 K -3 0.856336753997 V -4 0.862288655787 V -5 0.852828742204 Y -6 0.846208844082 V -7 0.82751511673 S -8 0.820907716526 H -9 0.813477140852 D -10 0.820077525053 G -11 0.840228143527 T -12 0.85660496148 R -13 0.874250748011 R -14 0.86727527045 E -15 0.858335961896 L -16 0.823296034889 D -17 0.824136935617 V -18 0.822392640007 A -19 0.839900790831 D -20 0.825925857147 G -21 0.830326443319 V -22 0.839740614318 S -23 0.859411773938 L -24 0.862741200722 M -25 0.873199340494 Q -26 0.880237694845 A -27 0.888098989443 A -28 0.86900195409 V -29 0.810423644675 S -30 0.745232356792 N -31 0.685268040951 G -32 0.667029643425 I -33 0.649802356451 Y -34 0.641999879228 D -35 0.637504918021 I -36 0.650621167822 V -37 0.658867266577 G -38 0.611595657831 D -39 0.536743927909 C -40 0.443441024232 G -41 0.413796923232 G -42 0.398210548269 S -43 0.443752532286 A -44 0.506128169681 S -45 0.604056430044 C -46 0.689422267194 A -47 0.715324609192 T -48 0.765772644962 C -49 0.815683704201 H -50 0.881290417939 V -51 0.886842391602 Y -52 0.863793585661 V -53 0.840577364665 N -54 0.804325509161 E -55 0.789494416867 A -56 0.788142431356 F -57 0.798980119349 T -58 0.75823933041 D -59 0.666225363275 K -60 0.600088218524 V -61 0.549234017578 P -62 0.577457805031 A -63 0.644557554283 A -64 0.772251793134 N -65 0.862385151606 E -66 0.890517504674 R -67 0.88728734837 E -68 0.876445859145 I -69 0.849313103481 G -70 0.842284041974 M -71 0.830268025295 L -72 0.828446553615 E -74 0.7197586954 V -75 0.65878725372 T -76 0.647442535344 A -77 0.647944541159 E -78 0.689011793848 L -79 0.731356180929 K -80 0.782594475807 P -81 0.828961778416 N -82 0.869756345861 S -83 0.890690985105 R -84 0.866682434459 L -86 0.806031688252 C -87 0.816391956771 Q -88 0.820575727429 I -89 0.82283898115 I -90 0.795042569239 M -91 0.802327373272 T -92 0.813350214503 P -93 0.852958761141 E -94 0.878523923214 L -95 0.906109676918 D -96 0.921087430124 G -97 0.932498487947 I -98 0.928851114705 V -99 0.914168324706 V -100 0.858145942166 D -101 0.806361342398 V -102 0.751124920728 P -103 0.711751882522 D -104 0.680043122895 R -105 0.662795023609 Q -106 0.660086312465 W - -pH -7.40 diff --git a/train_model/shifts/4152.tab b/train_model/shifts/4152.tab deleted file mode 100644 index be23427..0000000 --- a/train_model/shifts/4152.tab +++ /dev/null @@ -1,1186 +0,0 @@ -REMARK 22 E HN 7.850 40.413 22.802 -REMARK 22 E HA 3.950 40.413 22.802 -REMARK 22 E N 117.900 40.413 22.802 -REMARK 22 E CA 58.350 40.413 22.802 -REMARK 22 E CB 29.450 40.413 22.802 -REMARK 23 K HN 8.260 45.370 22.802 -REMARK 23 K HA 3.760 45.370 22.802 -REMARK 23 K N 120.100 45.370 22.802 -REMARK 23 K CA 58.250 45.370 22.802 -REMARK 23 K CB 31.450 45.370 22.802 -REMARK 24 Y HN 7.890 46.360 22.802 -REMARK 24 Y HA 4.460 46.360 22.802 -REMARK 24 Y N 112.700 46.360 22.802 -REMARK 24 Y CA 58.350 46.360 22.802 -REMARK 24 Y CB 38.250 46.360 22.802 -REMARK 25 G HN 7.740 44.113 22.802 -REMARK 25 G HA2 3.990 44.113 22.802 -REMARK 25 G HA3 3.850 44.113 22.802 -REMARK 25 G N 111.000 44.113 22.802 -REMARK 25 G CA 47.650 44.113 22.802 -REMARK 26 I HN 7.220 36.670 22.802 -REMARK 26 I HA 4.920 36.670 22.802 -REMARK 26 I N 111.600 36.670 22.802 -REMARK 26 I CA 56.350 36.670 22.802 -REMARK 26 I CB 39.850 36.670 22.802 -REMARK 72 I HN 8.270 38.750 22.802 -REMARK 72 I HA 4.750 38.750 22.802 -REMARK 72 I N 111.100 38.750 22.802 -REMARK 72 I CA 62.950 38.750 22.802 -REMARK 72 I CB 36.750 38.750 22.802 -REMARK 73 A HN 7.100 43.493 22.802 -REMARK 73 A HA 4.430 43.493 22.802 -REMARK 73 A N 122.300 43.493 22.802 -REMARK 73 A CA 51.250 43.493 22.802 -REMARK 73 A CB 19.250 43.493 22.802 -REMARK 74 Q HN 7.310 49.300 22.802 -REMARK 74 Q HA 4.320 49.300 22.802 -REMARK 74 Q N 116.700 49.300 22.802 -REMARK 74 Q CA 55.750 49.300 22.802 -REMARK 74 Q CB 28.850 49.300 22.802 -REMARK 75 E HN 9.000 56.043 22.802 -REMARK 75 E HA 4.070 56.043 22.802 -REMARK 75 E N 122.000 56.043 22.802 -REMARK 75 E CA 59.450 56.043 22.802 -REMARK 75 E CB 29.350 56.043 22.802 -REMARK 76 D HN 8.530 53.253 22.802 -REMARK 76 D HA 4.500 53.253 22.802 -REMARK 76 D N 117.100 53.253 22.802 -REMARK 76 D CA 54.850 53.253 22.802 -REMARK 76 D CB 38.250 53.253 22.802 -REMARK 77 C HN 7.770 51.883 22.802 -REMARK 77 C HA 5.340 51.883 22.802 -REMARK 77 C N 118.000 51.883 22.802 -REMARK 77 C CA 59.450 51.883 22.802 -REMARK 77 C CB 27.550 51.883 22.802 -REMARK 78 R HN 7.730 59.230 22.802 -REMARK 78 R HA 4.160 59.230 22.802 -REMARK 78 R N 122.500 59.230 22.802 -REMARK 78 R CA 59.250 59.230 22.802 -REMARK 78 R CB 29.450 59.230 22.802 -REMARK 79 N HN 8.890 52.543 22.802 -REMARK 79 N HA 4.980 52.543 22.802 -REMARK 79 N N 115.000 52.543 22.802 -REMARK 79 N CA 52.450 52.543 22.802 -REMARK 79 N CB 38.950 52.543 22.802 -REMARK 80 G HN 7.710 38.320 22.802 -REMARK 80 G HA2 4.960 38.320 22.802 -REMARK 80 G HA3 3.240 38.320 22.802 -REMARK 80 G N 108.800 38.320 22.802 -REMARK 80 G CA 43.750 38.320 22.802 -REMARK 211 K HN 7.700 40.117 22.802 -REMARK 211 K HA 4.120 40.117 22.802 -REMARK 211 K N 118.900 40.117 22.802 -REMARK 211 K CA 58.350 40.117 22.802 -REMARK 211 K CB 32.050 40.117 22.802 -REMARK 212 I HN 7.640 41.550 22.802 -REMARK 212 I HA 3.720 41.550 22.802 -REMARK 212 I N 119.200 41.550 22.802 -REMARK 212 I CA 64.250 41.550 22.802 -REMARK 212 I CB 39.450 41.550 22.802 -REMARK 213 L HN 8.140 46.967 22.802 -REMARK 213 L HA 3.690 46.967 22.802 -REMARK 213 L N 117.300 46.967 22.802 -REMARK 213 L CA 55.550 46.967 22.802 -REMARK 213 L CB 41.150 46.967 22.802 -REMARK 214 G HN 7.680 56.093 22.802 -REMARK 214 G HA2 3.990 56.093 22.802 -REMARK 214 G HA3 3.720 56.093 22.802 -REMARK 214 G N 112.600 56.093 22.802 -REMARK 214 G CA 46.150 56.093 22.802 - -DATA SEQUENCE MRIILLGAPG AGKGTQAQFI MEKYGIPQIS TGDMLRAAVK SGSELGKQAK -DATA SEQUENCE DIMDAGKLVT DELVIALVKE RIAQEDCRNG FLLDGFPRTI PQADAMKEAG -DATA SEQUENCE INVDYVLEFD VPDELIVDRI VGRRVHAPSG RVYHVKFNPP KVEGKDDVTG -DATA SEQUENCE EELTTRKDDQ EETVRKRLVE YHQMTAPLIG YYSKEAEAGN TKYAKVDGTK -DATA SEQUENCE PVAEVRADLE KILG -DATA SEQUENCE PVAEVRADLE KILG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 R HN 9.690 - 2 R HA 4.760 - 2 R N 127.000 - 2 R CA 54.250 - 2 R CB 31.950 - 3 I HN 8.610 - 3 I HA 5.360 - 3 I N 124.800 - 3 I CA 59.050 - 3 I CB 44.150 - 4 I HN 8.670 - 4 I HA 4.680 - 4 I N 126.100 - 4 I CA 61.050 - 4 I CB 41.050 - 5 L HN 8.460 - 5 L HA 5.290 - 5 L N 128.400 - 5 L CA 53.050 - 5 L CB 44.650 - 6 L HN 9.310 - 6 L HA 5.110 - 6 L N 126.900 - 6 L CA 52.850 - 6 L CB 44.650 - 7 G HN 8.120 - 7 G HA2 3.990 - 7 G HA3 4.400 - 7 G N 108.600 - 7 G CA 45.750 - 8 A HN 9.180 - 8 A N 126.800 - 8 A CA 49.650 - 8 A CB 18.050 - 9 P HA 4.370 - 9 P CA 62.050 - 11 A HN 8.220 - 11 A HA 4.370 - 11 A N 124.200 - 11 A CA 52.450 - 11 A CB 19.550 - 12 G HN 8.300 - 12 G N 107.500 - 12 G CA 45.050 - 13 K HN 8.230 - 13 K HA 4.330 - 13 K N 120.500 - 13 K CA 56.350 - 13 K CB 30.050 - 14 G HN 8.520 - 14 G HA2 4.290 - 14 G HA3 3.760 - 14 G N 110.700 - 14 G CA 45.350 - 15 T HN 7.610 - 15 T HA 4.000 - 15 T N 116.400 - 15 T CA 65.650 - 15 T CB 69.050 - 16 Q HN 7.180 - 16 Q HA 4.000 - 16 Q N 118.200 - 16 Q CA 55.250 - 16 Q CB 25.850 - 17 A HN 8.280 - 17 A HA 3.790 - 17 A N 122.800 - 17 A CA 55.350 - 17 A CB 18.650 - 18 Q HN 7.700 - 18 Q HA 4.070 - 18 Q N 114.900 - 18 Q CA 58.650 - 18 Q CB 27.550 - 19 F HN 7.020 - 19 F HA 4.460 - 19 F N 119.000 - 19 F CA 59.950 - 19 F CB 38.750 - 20 I HN 8.020 - 20 I N 120.300 - 20 I CA 65.350 - 27 P HA 4.660 - 27 P CA 61.850 - 27 P CB 32.350 - 28 Q HN 8.190 - 28 Q HA 5.130 - 28 Q N 119.400 - 28 Q CA 54.350 - 28 Q CB 30.350 - 29 I HN 9.420 - 29 I HA 4.400 - 29 I N 127.600 - 29 I CA 59.850 - 29 I CB 38.950 - 30 S HN 8.330 - 30 S HA 5.350 - 30 S N 120.700 - 30 S CA 55.250 - 30 S CB 65.350 - 31 T HN 9.140 - 31 T HA 4.280 - 31 T N 118.400 - 31 T CA 66.850 - 32 G HN 8.730 - 32 G HA2 3.950 - 32 G HA3 3.770 - 32 G N 110.000 - 32 G CA 47.350 - 33 D HN 7.540 - 33 D HA 4.460 - 33 D N 121.500 - 33 D CA 56.750 - 33 D CB 40.650 - 34 M HN 8.170 - 34 M HA 4.400 - 34 M N 120.000 - 34 M CA 56.850 - 35 L HN 8.390 - 35 L HA 3.960 - 35 L N 121.200 - 35 L CA 57.850 - 35 L CB 41.250 - 36 R HN 7.760 - 36 R HA 3.940 - 36 R N 117.700 - 36 R CA 59.350 - 36 R CB 29.750 - 37 A HN 8.050 - 37 A HA 4.140 - 37 A N 120.500 - 37 A CA 54.250 - 37 A CB 18.550 - 38 A HN 8.100 - 38 A HA 4.190 - 38 A N 121.900 - 38 A CA 54.650 - 38 A CB 18.950 - 39 V HN 8.060 - 39 V HA 3.630 - 39 V N 116.900 - 39 V CA 65.650 - 39 V CB 31.350 - 40 K HN 7.730 - 40 K HA 4.200 - 40 K N 119.300 - 40 K CA 57.450 - 40 K CB 32.250 - 41 S HN 7.950 - 41 S HA 4.340 - 41 S N 113.800 - 41 S CA 59.550 - 41 S CB 64.350 - 42 G HN 7.960 - 42 G HA2 4.070 - 42 G HA3 3.910 - 42 G N 109.900 - 42 G CA 45.950 - 43 S HN 7.870 - 43 S HA 4.450 - 43 S N 115.300 - 43 S CA 57.050 - 43 S CB 64.550 - 44 E HN 8.970 - 44 E HA 4.080 - 44 E N 122.800 - 44 E CA 59.650 - 44 E CB 28.750 - 45 L HN 8.380 - 45 L HA 4.060 - 45 L N 119.300 - 45 L CA 57.350 - 45 L CB 42.050 - 46 G HN 8.110 - 46 G HA2 3.410 - 46 G HA3 3.700 - 46 G N 108.000 - 46 G CA 46.850 - 47 K HN 8.360 - 47 K HA 4.020 - 47 K N 122.200 - 47 K CA 59.050 - 47 K CB 31.850 - 48 Q HN 7.650 - 48 Q HA 4.130 - 48 Q N 118.900 - 48 Q CA 58.650 - 48 Q CB 28.350 - 49 A HN 8.340 - 49 A HA 3.930 - 49 A N 120.700 - 49 A CA 54.850 - 49 A CB 18.250 - 50 K HN 8.390 - 50 K HA 3.920 - 50 K N 119.400 - 50 K CA 59.550 - 50 K CB 32.450 - 51 D HN 8.020 - 51 D HA 4.400 - 51 D N 118.600 - 51 D CA 57.050 - 51 D CB 40.250 - 52 I HN 7.610 - 52 I HA 3.710 - 52 I N 120.800 - 52 I CA 64.750 - 52 I CB 38.250 - 54 D HN 9.180 - 54 D HA 4.460 - 54 D N 122.000 - 54 D CA 56.050 - 54 D CB 39.850 - 55 A HN 7.380 - 55 A HA 4.470 - 55 A N 120.000 - 55 A CA 51.650 - 55 A CB 19.350 - 56 G HN 8.060 - 56 G HA2 4.080 - 56 G HA3 3.880 - 56 G N 107.800 - 56 G CA 45.950 - 57 K HN 7.560 - 57 K HA 4.480 - 57 K N 119.400 - 57 K CA 54.550 - 57 K CB 34.450 - 58 L HN 7.880 - 58 L HA 4.400 - 58 L N 119.500 - 58 L CA 53.450 - 58 L CB 42.450 - 59 V HN 8.260 - 59 V HA 3.840 - 59 V N 121.400 - 59 V CA 63.450 - 59 V CB 31.050 - 60 T HN 7.060 - 60 T HA 4.320 - 60 T N 116.400 - 60 T CA 60.450 - 60 T CB 70.350 - 61 D HN 8.880 - 61 D HA 4.370 - 61 D N 122.000 - 61 D CA 57.350 - 61 D CB 39.850 - 62 E HN 8.800 - 62 E HA 3.930 - 62 E N 117.300 - 62 E CA 59.750 - 62 E CB 28.450 - 63 L HN 7.490 - 63 L HA 4.180 - 63 L N 122.200 - 63 L CA 57.750 - 63 L CB 41.550 - 64 V HN 7.920 - 64 V N 118.500 - 64 V CA 67.250 - 64 V CB 31.050 - 65 I HN 8.360 - 65 I HA 3.530 - 65 I N 118.900 - 65 I CA 63.250 - 65 I CB 35.850 - 66 A HN 7.630 - 66 A HA 4.050 - 66 A N 122.600 - 66 A CA 55.050 - 66 A CB 18.450 - 67 L HN 8.260 - 67 L HA 3.950 - 67 L N 119.600 - 67 L CA 57.650 - 67 L CB 41.550 - 68 V HN 8.530 - 68 V HA 3.400 - 68 V N 122.900 - 68 V CA 66.750 - 68 V CB 30.650 - 69 K HN 8.390 - 69 K HA 3.650 - 69 K N 119.000 - 69 K CA 59.950 - 69 K CB 31.850 - 70 E HN 7.520 - 70 E HA 4.040 - 70 E N 117.200 - 70 E CA 58.550 - 70 E CB 29.750 - 71 R HN 8.180 - 71 R HA 4.280 - 71 R N 121.000 - 71 R CA 57.050 - 81 F HN 7.490 - 81 F HA 4.890 - 81 F N 108.800 - 81 F CA 56.850 - 81 F CB 39.950 - 82 L HN 8.890 - 82 L HA 5.360 - 82 L N 122.300 - 82 L CA 53.250 - 82 L CB 44.350 - 83 L HN 9.520 - 83 L HA 5.000 - 83 L N 128.000 - 83 L CA 54.250 - 83 L CB 43.350 - 84 D HN 8.730 - 84 D HA 5.100 - 84 D N 124.500 - 84 D CA 52.550 - 84 D CB 43.350 - 85 G HN 8.950 - 85 G HA2 4.330 - 85 G HA3 3.950 - 85 G N 113.200 - 85 G CA 46.150 - 86 F HN 7.450 - 86 F HA 4.400 - 86 F N 120.200 - 86 F CA 55.450 - 86 F CB 42.950 - 87 P CA 61.950 - 87 P CB 35.450 - 88 R HN 8.660 - 88 R HA 4.460 - 88 R N 114.500 - 88 R CA 55.650 - 88 R CB 31.950 - 89 T HN 7.160 - 89 T HA 4.750 - 89 T N 106.900 - 89 T CA 57.650 - 89 T CB 72.150 - 90 I HN 9.080 - 90 I N 121.600 - 90 I CA 66.050 - 90 I CB 34.650 - 91 P HA 4.330 - 91 P CA 65.850 - 91 P CB 31.050 - 92 Q HN 7.290 - 92 Q HA 3.830 - 92 Q N 116.500 - 92 Q CA 58.850 - 92 Q CB 27.850 - 93 A HN 7.790 - 93 A HA 3.950 - 93 A N 124.600 - 93 A CA 55.150 - 93 A CB 18.850 - 94 D HN 8.850 - 94 D HA 4.570 - 94 D N 119.700 - 94 D CA 56.650 - 94 D CB 40.450 - 95 A HN 8.110 - 95 A HA 4.240 - 95 A N 122.900 - 95 A CA 54.650 - 95 A CB 18.050 - 96 M HN 8.200 - 96 M HA 4.370 - 96 M N 119.400 - 97 K HN 7.680 - 97 K HA 4.070 - 97 K N 120.800 - 97 K CA 59.550 - 97 K CB 32.050 - 98 E HN 8.480 - 98 E HA 4.040 - 98 E N 121.400 - 98 E CA 58.550 - 98 E CB 29.050 - 99 A HN 7.610 - 99 A HA 4.430 - 99 A N 118.900 - 99 A CA 51.450 - 99 A CB 19.750 - 100 G HN 7.930 - 100 G HA2 4.130 - 100 G HA3 3.850 - 100 G N 106.700 - 100 G CA 45.550 - 101 I HN 8.110 - 101 I HA 4.070 - 101 I N 122.000 - 101 I CA 60.450 - 101 I CB 36.750 - 102 N HN 7.940 - 102 N HA 4.820 - 102 N N 123.900 - 102 N CA 52.250 - 102 N CB 39.850 - 103 V HN 8.380 - 103 V HA 4.270 - 103 V N 113.200 - 103 V CA 60.050 - 103 V CB 34.150 - 104 D HN 8.570 - 104 D HA 4.560 - 104 D N 124.200 - 104 D CA 56.450 - 104 D CB 43.850 - 105 Y HN 7.720 - 105 Y HA 5.200 - 105 Y N 114.800 - 105 Y CA 56.550 - 105 Y CB 44.050 - 106 V HN 8.970 - 106 V HA 4.470 - 106 V N 123.300 - 106 V CA 62.050 - 106 V CB 32.450 - 107 L HN 8.950 - 107 L HA 5.240 - 107 L N 124.800 - 107 L CA 51.650 - 107 L CB 44.650 - 108 E HN 8.770 - 108 E HA 4.960 - 108 E N 124.500 - 108 E CA 53.650 - 109 F HN 9.340 - 109 F HA 4.640 - 109 F N 130.400 - 109 F CA 57.350 - 109 F CB 39.350 - 110 D HN 8.820 - 110 D HA 4.730 - 110 D N 128.200 - 110 D CA 54.350 - 110 D CB 43.750 - 111 V HN 7.450 - 111 V HA 4.370 - 111 V N 126.000 - 111 V CA 58.950 - 111 V CB 36.350 - 112 P HA 4.590 - 112 P CA 62.950 - 112 P CB 32.450 - 113 D HN 8.840 - 113 D HA 4.300 - 113 D N 124.000 - 113 D CA 57.750 - 113 D CB 40.450 - 114 E HN 9.040 - 114 E HA 3.920 - 114 E N 114.700 - 114 E CA 59.150 - 114 E CB 28.850 - 115 L HN 7.180 - 115 L HA 4.360 - 115 L N 119.200 - 115 L CA 56.850 - 115 L CB 41.550 - 116 I HN 7.460 - 116 I HA 3.440 - 116 I N 121.000 - 116 I CA 65.850 - 116 I CB 37.350 - 117 V HN 8.280 - 117 V HA 3.440 - 117 V N 117.300 - 117 V CA 67.550 - 117 V CB 31.350 - 118 D HN 7.710 - 118 D HA 4.530 - 118 D N 117.200 - 118 D CA 57.050 - 118 D CB 41.750 - 119 R HN 8.180 - 119 R HA 4.130 - 119 R N 117.400 - 119 R CA 59.750 - 119 R CB 30.550 - 120 I HN 8.100 - 120 I HA 3.990 - 120 I N 118.900 - 120 I CA 63.650 - 120 I CB 38.550 - 121 V HN 8.930 - 121 V HA 4.370 - 121 V N 115.400 - 121 V CA 63.850 - 121 V CB 31.050 - 122 G HN 7.440 - 122 G HA2 3.900 - 122 G HA3 3.100 - 122 G N 106.100 - 122 G CA 44.350 - 123 R HN 7.680 - 123 R HA 4.900 - 123 R N 120.900 - 123 R CA 57.250 - 123 R CB 31.550 - 124 R HN 8.890 - 124 R HA 5.080 - 124 R N 125.600 - 124 R CA 52.950 - 124 R CB 34.850 - 125 V HN 9.320 - 125 V HA 5.530 - 125 V N 118.200 - 125 V CA 59.050 - 125 V CB 36.050 - 126 H HN 9.230 - 126 H HA 5.050 - 126 H N 126.800 - 126 H CA 55.050 - 126 H CB 31.050 - 127 A HN 9.050 - 127 A HA 3.970 - 127 A N 129.800 - 127 A CA 55.850 - 127 A CB 16.350 - 128 P HA 4.210 - 128 P CA 65.650 - 128 P CB 31.250 - 129 S HN 6.840 - 129 S HA 4.600 - 129 S N 107.700 - 129 S CA 58.450 - 129 S CB 65.050 - 130 G HN 8.610 - 130 G HA2 4.280 - 130 G HA3 3.530 - 130 G N 113.200 - 130 G CA 45.050 - 131 R HN 8.470 - 131 R HA 4.050 - 131 R N 122.100 - 131 R CA 59.050 - 131 R CB 32.650 - 132 V HN 7.920 - 132 V HA 4.840 - 132 V N 120.300 - 132 V CA 60.850 - 132 V CB 34.150 - 133 Y HN 9.290 - 133 Y HA 4.940 - 133 Y N 124.500 - 133 Y CA 55.650 - 133 Y CB 42.050 - 134 H HN 8.420 - 134 H HA 5.180 - 134 H N 120.900 - 134 H CA 56.750 - 134 H CB 34.050 - 135 V HN 8.190 - 135 V HA 3.790 - 135 V N 120.800 - 135 V CA 65.650 - 136 K HN 9.550 - 136 K HA 4.570 - 136 K N 120.100 - 136 K CA 56.850 - 136 K CB 35.050 - 140 P CA 61.850 - 141 K HN 10.120 - 141 K HA 3.920 - 141 K N 124.100 - 141 K CA 58.850 - 141 K CB 32.250 - 142 V HN 8.870 - 142 V HA 3.920 - 142 V N 120.500 - 142 V CA 61.050 - 142 V CB 33.050 - 143 E HN 8.150 - 143 E HA 3.770 - 143 E N 125.500 - 143 E CA 57.250 - 143 E CB 29.450 - 144 G HN 8.810 - 144 G HA2 4.160 - 144 G HA3 3.520 - 144 G N 111.600 - 144 G CA 45.650 - 145 K HN 8.010 - 145 K HA 4.920 - 145 K N 119.200 - 145 K CA 53.350 - 145 K CB 35.850 - 146 D HN 9.050 - 146 D HA 4.110 - 146 D N 119.900 - 146 D CA 53.450 - 146 D CB 43.550 - 147 D HN 7.930 - 147 D HA 4.320 - 147 D N 127.000 - 147 D CA 56.950 - 147 D CB 40.450 - 148 V HN 6.420 - 148 V HA 3.800 - 148 V N 115.000 - 148 V CA 65.050 - 148 V CB 32.250 - 149 T HN 7.530 - 149 T HA 4.460 - 149 T N 105.700 - 149 T CA 61.850 - 149 T CB 72.850 - 150 G HN 7.900 - 150 G HA2 4.210 - 150 G HA3 3.740 - 150 G N 111.200 - 150 G CA 45.950 - 151 E HN 7.710 - 151 E HA 4.280 - 151 E N 118.600 - 151 E CA 55.350 - 151 E CB 30.750 - 152 E HN 8.690 - 152 E HA 4.430 - 152 E N 119.700 - 152 E CA 57.350 - 152 E CB 30.550 - 153 L HN 7.920 - 153 L HA 4.800 - 153 L N 120.800 - 153 L CA 52.850 - 153 L CB 43.050 - 154 T HN 9.340 - 154 T HA 4.840 - 154 T N 114.600 - 154 T CA 59.750 - 154 T CB 71.550 - 155 T HN 8.370 - 155 T N 116.000 - 155 T CA 60.150 - 155 T CB 70.150 - 156 R HN 9.800 - 156 R N 127.000 - 156 R CA 55.650 - 157 K HA 4.050 - 157 K CA 59.250 - 157 K CB 31.650 - 158 D HN 8.380 - 158 D HA 4.470 - 158 D N 114.500 - 158 D CA 55.050 - 158 D CB 40.450 - 159 D HN 7.450 - 159 D HA 4.660 - 159 D N 117.000 - 159 D CA 52.950 - 159 D CB 40.650 - 160 Q HN 7.100 - 160 Q HA 4.350 - 160 Q N 117.400 - 160 Q CA 55.550 - 160 Q CB 29.050 - 161 E HN 9.210 - 161 E HA 3.690 - 161 E N 124.400 - 161 E CA 61.150 - 161 E CB 29.550 - 162 E HN 9.260 - 162 E HA 4.050 - 162 E N 116.600 - 162 E CA 59.750 - 162 E CB 28.750 - 163 T HN 7.250 - 163 T HA 4.040 - 163 T N 116.200 - 163 T CA 65.850 - 163 T CB 68.250 - 164 V HN 8.280 - 164 V HA 3.560 - 164 V N 123.000 - 164 V CA 66.450 - 164 V CB 31.850 - 165 R HN 8.740 - 165 R HA 4.000 - 165 R N 117.000 - 165 R CA 60.450 - 165 R CB 29.950 - 166 K HN 7.740 - 166 K HA 4.180 - 166 K N 119.000 - 166 K CA 59.450 - 166 K CB 32.350 - 167 R HN 8.080 - 167 R N 119.000 - 167 R CA 59.050 - 167 R CB 29.750 - 168 L HN 8.250 - 168 L N 120.000 - 168 L CA 57.650 - 168 L CB 41.050 - 169 V HN 8.250 - 169 V HA 3.910 - 169 V N 121.500 - 169 V CA 67.250 - 169 V CB 31.550 - 170 E HN 7.980 - 170 E HA 4.120 - 170 E N 119.500 - 170 E CA 58.950 - 170 E CB 29.450 - 171 Y HN 8.280 - 171 Y HA 4.320 - 171 Y N 120.000 - 171 Y CA 61.650 - 171 Y CB 37.850 - 172 H HN 8.820 - 172 H HA 4.270 - 172 H N 120.400 - 172 H CA 59.250 - 173 Q HN 8.480 - 173 Q N 118.600 - 173 Q CA 58.650 - 173 Q CB 28.250 - 175 T HN 8.180 - 175 T HA 4.090 - 175 T N 113.200 - 175 T CA 64.850 - 175 T CB 69.050 - 176 A HN 8.330 - 176 A N 126.000 - 176 A CA 56.950 - 176 A CB 15.850 - 177 P HA 4.440 - 178 L HN 7.030 - 178 L HA 3.950 - 178 L N 119.000 - 178 L CA 56.750 - 178 L CB 42.250 - 179 I HN 8.430 - 179 I HA 3.670 - 179 I N 121.000 - 179 I CA 64.450 - 179 I CB 37.250 - 180 G HN 7.890 - 180 G HA2 3.770 - 180 G HA3 3.910 - 180 G N 107.800 - 180 G CA 47.250 - 181 Y HN 7.930 - 181 Y HA 4.040 - 181 Y N 123.900 - 181 Y CA 60.950 - 181 Y CB 38.450 - 182 Y HN 8.910 - 182 Y HA 4.280 - 182 Y N 118.700 - 182 Y CA 62.750 - 182 Y CB 37.550 - 183 S HN 8.480 - 183 S HA 3.810 - 183 S N 117.100 - 183 S CA 61.850 - 183 S CB 65.650 - 184 K HN 7.500 - 184 K HA 4.130 - 184 K N 123.300 - 184 K CA 58.750 - 184 K CB 30.950 - 185 E HN 8.000 - 185 E HA 3.990 - 185 E N 120.700 - 185 E CA 58.450 - 185 E CB 29.850 - 186 A HN 8.380 - 186 A HA 4.660 - 186 A N 122.800 - 186 A CA 54.050 - 186 A CB 19.250 - 187 E HN 8.010 - 187 E HA 4.130 - 187 E N 122.000 - 187 E CA 58.850 - 187 E CB 29.050 - 188 A HN 7.540 - 188 A HA 4.360 - 188 A N 118.800 - 188 A CA 52.050 - 188 A CB 19.350 - 189 G HN 7.860 - 189 G HA2 4.260 - 189 G HA3 3.890 - 189 G N 105.600 - 189 G CA 45.250 - 190 N HN 8.180 - 190 N HA 4.730 - 190 N N 117.300 - 190 N CA 53.850 - 190 N CB 39.450 - 191 T HN 7.570 - 191 T HA 4.270 - 191 T N 113.200 - 191 T CA 60.750 - 191 T CB 68.650 - 192 K HN 7.900 - 192 K HA 4.360 - 192 K N 122.800 - 192 K CA 55.550 - 192 K CB 34.150 - 193 Y HN 8.290 - 193 Y HA 5.760 - 193 Y N 124.000 - 193 Y CA 55.550 - 193 Y CB 41.850 - 194 A HN 8.370 - 194 A HA 4.300 - 194 A N 130.200 - 194 A CA 51.350 - 194 A CB 22.350 - 195 K HN 8.280 - 195 K HA 4.960 - 195 K N 122.400 - 195 K CA 54.650 - 195 K CB 33.750 - 196 V HN 9.160 - 196 V HA 4.270 - 196 V N 126.000 - 196 V CA 59.850 - 196 V CB 34.150 - 197 D HN 8.770 - 197 D HA 4.670 - 197 D N 125.000 - 197 D CA 52.750 - 197 D CB 39.850 - 198 G HN 8.390 - 198 G HA2 3.800 - 198 G HA3 2.740 - 198 G N 112.100 - 198 G CA 46.050 - 199 T HN 8.720 - 199 T HA 4.270 - 199 T N 111.700 - 199 T CA 62.550 - 199 T CB 69.050 - 200 K HN 6.610 - 200 K HA 4.400 - 200 K N 121.800 - 200 K CA 55.050 - 200 K CB 31.550 - 201 P HA 4.510 - 201 P CA 62.750 - 201 P CB 32.050 - 202 V HN 8.440 - 202 V HA 3.530 - 202 V N 123.300 - 202 V CA 66.850 - 202 V CB 31.550 - 203 A HN 8.820 - 203 A HA 3.950 - 203 A N 119.600 - 203 A CA 54.850 - 203 A CB 18.850 - 204 E HN 7.470 - 204 E HA 4.150 - 204 E N 117.700 - 204 E CA 58.250 - 204 E CB 29.850 - 205 V HN 7.930 - 205 V HA 3.690 - 205 V N 121.400 - 205 V CA 66.250 - 205 V CB 31.950 - 206 R HN 7.970 - 206 R HA 3.600 - 206 R N 118.200 - 206 R CA 59.450 - 206 R CB 29.450 - 207 A HN 7.280 - 207 A HA 4.180 - 207 A N 120.500 - 207 A CA 54.550 - 207 A CB 18.250 - 208 D HN 8.230 - 208 D HA 4.430 - 208 D N 121.200 - 208 D CA 57.350 - 208 D CB 39.450 - 209 L HN 8.540 - 209 L HA 3.960 - 209 L N 120.500 - 209 L CA 57.650 - 209 L CB 42.050 - 210 E HN 8.420 - 210 E HA 4.190 - 210 E N 118.800 - 210 E CA 59.050 - 210 E CB 29.450 - -S2 -2 0.885770277345 R -3 0.886587682138 I -4 0.895085964468 I -5 0.890004676952 L -6 0.874063495302 L -7 0.818247594716 G -8 0.762234425905 A -9 0.674290982754 P -11 0.46431608216 A -12 0.454348487882 G -13 0.541235343994 K -14 0.704845080553 G -15 0.838538960653 T -16 0.866913686119 Q -17 0.870908691613 A -18 0.85932549677 Q -19 0.854165065372 F -20 0.858782115275 I -27 0.826579105876 P -28 0.862613007739 Q -29 0.882413560984 I -30 0.892581221855 S -31 0.887921018906 T -32 0.857473454075 G -33 0.84541349866 D -34 0.830960071452 M -35 0.846641386792 L -36 0.842586116463 R -37 0.84037235546 A -38 0.828425628955 A -39 0.820204310689 V -40 0.759006821431 K -41 0.682316778054 S -42 0.665582685023 G -43 0.709292187659 S -44 0.798198172092 E -45 0.826794180533 L -46 0.835688590032 G -47 0.839549299427 K -48 0.852718294638 Q -49 0.867081937389 A -50 0.876869438861 K -51 0.885482236251 D -52 0.884917279848 I -54 0.846330868382 D -55 0.801785917155 A -56 0.760453766679 G -57 0.750473050935 K -58 0.743639470452 L -59 0.770667353858 V -60 0.804104871448 T -61 0.859908816254 D -62 0.883282822615 E -63 0.8863182631 L -64 0.888765668522 V -65 0.884935960817 I -66 0.888468488785 A -67 0.893578396574 L -68 0.906673170454 V -69 0.891610334754 K -70 0.802977033997 E -71 0.53740561143 R -81 0.889645522879 F -82 0.899998870691 L -83 0.886288213224 L -84 0.854863153607 D -85 0.829877462462 G -86 0.810657812982 F -87 0.830332347155 P -88 0.8591683707 R -89 0.900890083312 T -90 0.911312325355 I -91 0.895339827588 P -92 0.884780027156 Q -93 0.861572372223 A -94 0.842438693589 D -95 0.815473837432 A -96 0.814013961602 M -97 0.825186381096 K -98 0.81049035103 E -99 0.765057090978 A -100 0.679632364606 G -101 0.68404157206 I -102 0.723711632529 N -103 0.837604188678 V -104 0.876121708011 D -105 0.898115624459 Y -106 0.897972781721 V -107 0.903820133476 L -108 0.886314581745 E -109 0.864706186807 F -110 0.842150453718 D -111 0.848916186066 V -112 0.865988068323 P -113 0.886605756813 D -114 0.890873357133 E -115 0.897733066074 L -116 0.911315382596 I -117 0.920035784359 V -118 0.908156916367 D -119 0.875954486055 R -120 0.852644707395 I -121 0.840275422524 V -122 0.853713673247 G -123 0.880239599501 R -124 0.909775328933 R -125 0.92636589286 V -126 0.912233959128 H -127 0.900639181506 A -128 0.864435779815 P -129 0.841720423199 S -130 0.827620041599 G -131 0.846622554996 R -132 0.86859223881 V -133 0.88115153407 Y -134 0.873529746969 H -135 0.85976859944 V -136 0.841435647995 K -140 0.856151040674 P -141 0.849640538578 K -142 0.819203387758 V -143 0.819812801314 E -144 0.82557842409 G -145 0.869365869661 K -146 0.887436935927 D -147 0.899690432066 D -148 0.867729145734 V -149 0.801186968185 T -150 0.727001202615 G -151 0.711041203833 E -152 0.747575020414 E -153 0.817294001893 L -154 0.845456405178 T -155 0.845708433266 T -156 0.845497539809 R -157 0.845254689172 K -158 0.823751718161 D -159 0.821985313983 D -160 0.84047727986 Q -161 0.89131371393 E -162 0.911864878839 E -163 0.917099096767 T -164 0.908215040553 V -165 0.897450770475 R -166 0.871665914253 K -167 0.858137911232 R -168 0.852974564492 L -169 0.864475299383 V -170 0.870755679775 E -171 0.874238961119 Y -172 0.875504370993 H -173 0.871447498456 Q -175 0.884948893615 T -176 0.894210604144 A -177 0.882942010014 P -178 0.859879870568 L -179 0.847432078747 I -180 0.851629468123 G -181 0.875567152904 Y -182 0.887616427486 Y -183 0.881986231023 S -184 0.852595871484 K -185 0.836752104179 E -186 0.819160890811 A -187 0.798293731134 E -188 0.717887512735 A -189 0.650325100719 G -190 0.614489762595 N -191 0.677898977921 T -192 0.764590183445 K -193 0.864736126439 Y -194 0.866090406134 A -195 0.857862244145 K -196 0.841244251214 V -197 0.811525112264 D -198 0.796677287714 G -199 0.729040032311 T -200 0.745602457703 K -201 0.769685172952 P -202 0.861836687062 V -203 0.878226891157 A -204 0.885063253861 E -205 0.886817212793 V -206 0.89676499069 R -207 0.887748333027 A -208 0.879039822805 D -209 0.856500953242 L -210 0.851025205791 E - -pH -6.70 diff --git a/train_model/shifts/4161.tab b/train_model/shifts/4161.tab deleted file mode 100644 index 16a7017..0000000 --- a/train_model/shifts/4161.tab +++ /dev/null @@ -1,780 +0,0 @@ -REMARK 29 E HN 8.420 40.763 22.748 -REMARK 29 E HA 3.840 40.763 22.748 -REMARK 29 E C 178.743 40.763 22.748 -REMARK 29 E CA 59.826 40.763 22.748 -REMARK 29 E CB 28.826 40.763 22.748 -REMARK 29 E CG 36.400 40.763 22.748 -REMARK 29 E N 121.044 40.763 22.748 -REMARK 30 K HN 7.440 37.210 22.748 -REMARK 30 K HA 4.280 37.210 22.748 -REMARK 30 K C 174.443 37.210 22.748 -REMARK 30 K CA 55.426 37.210 22.748 -REMARK 30 K CB 33.326 37.210 22.748 -REMARK 30 K N 116.144 37.210 22.748 -REMARK 67 G HN 9.130 41.273 22.748 -REMARK 67 G HA2 3.630 41.273 22.748 -REMARK 67 G HA3 4.240 41.273 22.748 -REMARK 67 G C 173.843 41.273 22.748 -REMARK 67 G CA 45.326 41.273 22.748 -REMARK 67 G N 114.644 41.273 22.748 -REMARK 68 I HN 7.770 41.140 22.748 -REMARK 68 I HA 4.140 41.140 22.748 -REMARK 68 I C 176.243 41.140 22.748 -REMARK 68 I CA 61.926 41.140 22.748 -REMARK 68 I CB 39.226 41.140 22.748 -REMARK 68 I N 121.144 41.140 22.748 -REMARK 69 D HN 7.860 37.837 22.748 -REMARK 69 D HA 4.820 37.837 22.748 -REMARK 69 D C 176.143 37.837 22.748 -REMARK 69 D CA 53.826 37.837 22.748 -REMARK 69 D CB 43.126 37.837 22.748 -REMARK 69 D N 119.344 37.837 22.748 -REMARK 94 K HN 8.470 42.693 22.748 -REMARK 94 K HA 4.240 42.693 22.748 -REMARK 94 K C 176.143 42.693 22.748 -REMARK 94 K CA 56.226 42.693 22.748 -REMARK 94 K CB 32.626 42.693 22.748 -REMARK 94 K N 127.744 42.693 22.748 -REMARK 95 D HN 8.000 43.393 22.748 -REMARK 95 D HA 4.550 43.393 22.748 -REMARK 95 D C 176.843 43.393 22.748 -REMARK 95 D CA 54.026 43.393 22.748 -REMARK 95 D CB 41.426 43.393 22.748 -REMARK 95 D N 121.344 43.393 22.748 -REMARK 96 R HN 8.420 39.390 22.748 -REMARK 96 R HA 4.280 39.390 22.748 -REMARK 96 R C 177.143 39.390 22.748 -REMARK 96 R CA 56.626 39.390 22.748 -REMARK 96 R CB 30.126 39.390 22.748 -REMARK 96 R CG 26.900 39.390 22.748 -REMARK 96 R N 123.044 39.390 22.748 -REMARK 97 S HN 8.370 38.267 22.748 -REMARK 97 S HA 4.310 38.267 22.748 -REMARK 97 S C 174.743 38.267 22.748 -REMARK 97 S CA 59.526 38.267 22.748 -REMARK 97 S CB 63.526 38.267 22.748 -REMARK 97 S N 116.644 38.267 22.748 -REMARK 98 I HN 7.730 38.267 22.748 -REMARK 98 I HA 4.130 38.267 22.748 -REMARK 98 I C 176.243 38.267 22.748 -REMARK 98 I CA 61.226 38.267 22.748 -REMARK 98 I CB 38.426 38.267 22.748 -REMARK 98 I N 122.444 38.267 22.748 -REMARK 99 K HN 8.230 43.500 22.748 -REMARK 99 K HA 4.310 43.500 22.748 -REMARK 99 K C 176.543 43.500 22.748 -REMARK 99 K CA 56.226 43.500 22.748 -REMARK 99 K CB 32.826 43.500 22.748 -REMARK 99 K N 125.244 43.500 22.748 -REMARK 100 K HN 8.190 45.003 22.748 -REMARK 100 K HA 4.290 45.003 22.748 -REMARK 100 K C 177.243 45.003 22.748 -REMARK 100 K CA 56.326 45.003 22.748 -REMARK 100 K CB 33.026 45.003 22.748 -REMARK 100 K CG 24.800 45.003 22.748 -REMARK 100 K N 122.644 45.003 22.748 -REMARK 101 G HN 8.470 44.033 22.748 -REMARK 101 G HA2 3.920 44.033 22.748 -REMARK 101 G HA3 3.960 44.033 22.748 -REMARK 101 G C 174.143 44.033 22.748 -REMARK 101 G CA 45.426 44.033 22.748 -REMARK 101 G N 110.844 44.033 22.748 -REMARK 102 N HN 8.290 43.417 22.748 -REMARK 102 N HA 4.690 43.417 22.748 -REMARK 102 N C 175.443 43.417 22.748 -REMARK 102 N CA 53.226 43.417 22.748 -REMARK 102 N CB 38.926 43.417 22.748 -REMARK 102 N N 119.444 43.417 22.748 -REMARK 103 N HN 8.400 41.843 22.748 -REMARK 103 N HA 4.690 41.843 22.748 -REMARK 103 N C 175.043 41.843 22.748 -REMARK 103 N CA 53.226 41.843 22.748 -REMARK 103 N CB 38.826 41.843 22.748 -REMARK 103 N N 119.944 41.843 22.748 -REMARK 111 L HN 8.570 42.757 22.748 -REMARK 111 L HA 4.470 42.757 22.748 -REMARK 111 L C 174.643 42.757 22.748 -REMARK 111 L CA 53.426 42.757 22.748 -REMARK 111 L CB 40.626 42.757 22.748 -REMARK 111 L CG 27.700 42.757 22.748 -REMARK 111 L N 126.944 42.757 22.748 -REMARK 112 P HA 4.250 51.513 22.748 -REMARK 112 P CA 64.926 51.513 22.748 -REMARK 112 P CB 31.926 51.513 22.748 -REMARK 112 P CG 27.300 51.513 22.748 - -DATA SEQUENCE PVERMRMRPW LEEQINSNTI PGLKWLNKEK KIFQIPWMHA ARHGWDVEKD -DATA SEQUENCE APLFRNWAIH TGKHQPGIDK PDPKTWKANF RCAMNSLPDI EEVKDRSIKK -DATA SEQUENCE GNNAFRVYRM LPA -DATA SEQUENCE GNNAFRVYRM LPA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 P HA 4.430 - 1 P CA 62.126 - 1 P CB 32.726 - 1 P CG 26.526 - 2 V HN 8.540 - 2 V HA 4.110 - 2 V C 176.143 - 2 V CA 62.426 - 2 V CB 32.626 - 2 V N 120.444 - 3 E HN 8.600 - 3 E HA 4.290 - 3 E C 176.743 - 3 E CA 56.426 - 3 E CB 30.026 - 3 E N 126.344 - 4 R HN 8.430 - 4 R HA 4.280 - 4 R C 175.743 - 4 R CA 56.226 - 4 R CB 30.326 - 4 R N 123.244 - 5 M HN 8.610 - 5 M HA 4.440 - 5 M C 176.943 - 5 M CA 56.026 - 5 M CB 33.126 - 5 M CG 32.426 - 5 M N 121.444 - 6 R HN 8.480 - 6 R HA 4.470 - 6 R C 176.743 - 6 R CA 56.026 - 6 R CB 30.626 - 6 R CG 27.426 - 6 R N 123.144 - 7 M HN 8.770 - 7 M HA 4.220 - 7 M C 176.843 - 7 M CA 59.726 - 7 M CG 32.726 - 7 M N 122.744 - 8 R HN 9.320 - 8 R HA 4.060 - 8 R C 174.743 - 8 R CA 62.726 - 8 R CB 27.426 - 8 R N 119.044 - 9 P HA 4.460 - 9 P C 179.543 - 9 P CA 65.726 - 9 P CB 30.326 - 9 P CG 28.126 - 10 W HN 7.380 - 10 W HA 4.150 - 10 W C 178.443 - 10 W CA 61.926 - 10 W CB 28.626 - 10 W N 120.444 - 11 L HN 9.230 - 11 L HA 3.390 - 11 L C 179.743 - 11 L CA 57.626 - 11 L CB 42.226 - 11 L CG 27.326 - 11 L N 122.244 - 12 E HN 8.200 - 12 E HA 3.490 - 12 E C 177.743 - 12 E CA 61.126 - 12 E CB 29.526 - 12 E CG 38.026 - 12 E N 118.544 - 13 E HN 7.410 - 13 E HA 4.020 - 13 E C 179.943 - 13 E CA 59.526 - 13 E CB 28.626 - 13 E CG 36.026 - 13 E N 117.944 - 14 Q HN 7.770 - 14 Q HA 3.520 - 14 Q C 180.543 - 14 Q CA 57.626 - 14 Q CB 27.426 - 14 Q CG 31.226 - 14 Q N 118.844 - 15 I HN 8.440 - 15 I HA 2.940 - 15 I C 178.843 - 15 I CA 66.126 - 15 I CB 38.326 - 15 I N 122.844 - 16 N HN 8.270 - 16 N HA 4.600 - 16 N C 177.343 - 16 N CA 54.926 - 16 N CB 38.326 - 16 N N 117.344 - 17 S HN 7.740 - 17 S HA 4.190 - 17 S C 174.543 - 17 S CA 60.026 - 17 S CB 63.326 - 17 S N 113.844 - 18 N HN 7.580 - 18 N HA 4.720 - 18 N C 175.643 - 18 N CA 54.926 - 18 N CB 37.726 - 18 N N 116.744 - 19 T HN 7.660 - 19 T HA 4.220 - 19 T C 175.343 - 19 T CA 62.626 - 19 T CB 70.426 - 19 T N 107.644 - 20 I HN 8.400 - 20 I HA 4.600 - 20 I C 174.143 - 20 I CA 56.626 - 20 I CB 37.726 - 20 I N 124.744 - 21 P HA 4.190 - 21 P C 177.743 - 21 P CA 64.126 - 21 P CB 31.926 - 22 G HN 8.790 - 22 G HA2 3.500 - 22 G HA3 4.210 - 22 G C 172.743 - 22 G CA 45.426 - 22 G N 112.544 - 23 L HN 7.730 - 23 L HA 5.280 - 23 L C 174.443 - 23 L CA 53.826 - 23 L CB 41.526 - 23 L CG 27.626 - 23 L N 123.444 - 24 K HN 7.690 - 24 K HA 4.790 - 24 K C 175.243 - 24 K CA 54.426 - 24 K CB 35.126 - 24 K CG 22.826 - 24 K N 121.244 - 25 W HN 8.680 - 25 W HA 4.940 - 25 W C 177.543 - 25 W CA 57.126 - 25 W CB 30.026 - 25 W N 120.844 - 26 L HN 9.580 - 26 L HA 4.580 - 26 L C 178.243 - 26 L CA 55.626 - 26 L CB 42.726 - 26 L CG 27.426 - 26 L N 124.244 - 27 N HN 7.740 - 27 N HA 4.690 - 27 N C 175.343 - 27 N CA 53.226 - 27 N CB 39.226 - 27 N N 115.744 - 28 K HN 9.270 - 28 K HA 3.170 - 28 K C 178.343 - 28 K CA 59.826 - 28 K CB 32.726 - 28 K CG 24.326 - 28 K N 129.244 - 31 K HN 7.640 - 31 K HA 3.740 - 31 K C 175.443 - 31 K CA 57.626 - 31 K CB 29.726 - 31 K N 116.444 - 32 I HN 8.270 - 32 I HA 5.410 - 32 I C 177.443 - 32 I CA 60.626 - 32 I CB 39.826 - 32 I N 118.444 - 33 F HN 9.990 - 33 F HA 5.600 - 33 F C 170.843 - 33 F CA 55.426 - 33 F CB 43.026 - 33 F N 128.944 - 34 Q HN 8.750 - 34 Q HA 5.620 - 34 Q C 174.043 - 34 Q CA 52.926 - 34 Q CB 33.426 - 34 Q CG 33.826 - 34 Q N 118.244 - 35 I HN 9.050 - 35 I HA 5.120 - 35 I C 174.043 - 35 I CA 56.626 - 35 I CB 42.626 - 35 I N 119.444 - 36 P HA 4.440 - 36 P C 177.143 - 36 P CA 62.626 - 36 P CB 32.226 - 36 P CG 29.126 - 37 W HN 8.440 - 37 W HA 4.690 - 37 W CA 57.026 - 37 W CB 30.726 - 37 W N 126.444 - 38 M HN 8.200 - 38 M HA 4.560 - 38 M CA 55.426 - 38 M CB 33.726 - 38 M CG 32.126 - 38 M N 121.144 - 39 H HN 8.360 - 39 H HA 4.660 - 39 H CA 55.726 - 39 H CB 30.326 - 39 H N 123.044 - 40 A HN 8.440 - 40 A HA 4.210 - 40 A C 177.243 - 40 A CA 52.326 - 40 A CB 19.326 - 40 A N 126.344 - 41 A HN 8.320 - 41 A HA 4.240 - 41 A C 177.843 - 41 A CA 52.126 - 41 A CB 19.226 - 41 A N 124.544 - 42 R HN 8.320 - 42 R HA 4.170 - 42 R C 176.343 - 42 R CA 56.026 - 42 R CB 30.726 - 42 R N 120.744 - 43 H HN 8.420 - 43 H HA 4.570 - 43 H C 175.543 - 43 H CA 55.426 - 43 H CB 29.326 - 43 H N 118.844 - 44 G HN 8.390 - 44 G HA2 3.730 - 44 G HA3 3.950 - 44 G C 174.143 - 44 G CA 45.526 - 44 G N 110.844 - 45 W HN 7.870 - 45 W HA 4.650 - 45 W C 176.143 - 45 W CA 57.026 - 45 W CB 29.526 - 45 W N 120.744 - 46 D HN 8.250 - 46 D HA 4.560 - 46 D C 176.443 - 46 D CA 53.926 - 46 D CB 40.826 - 46 D N 122.644 - 47 V HN 7.960 - 47 V HA 3.980 - 47 V C 176.443 - 47 V CA 62.526 - 47 V CB 32.626 - 47 V N 119.844 - 48 E HN 8.360 - 48 E HA 4.270 - 48 E C 177.743 - 48 E CA 56.826 - 48 E CB 29.826 - 48 E N 123.444 - 49 K HN 8.210 - 49 K HA 4.140 - 49 K C 176.543 - 49 K CA 57.426 - 49 K CB 32.826 - 49 K N 121.944 - 50 D HN 8.390 - 50 D HA 4.480 - 50 D C 175.643 - 50 D CA 53.626 - 50 D CB 40.226 - 50 D N 117.444 - 51 A HN 7.790 - 51 A HA 4.420 - 51 A C 175.643 - 51 A CA 52.726 - 51 A CB 18.226 - 51 A N 123.844 - 52 P HA 4.160 - 52 P C 177.743 - 52 P CA 65.526 - 52 P CB 31.826 - 53 L HN 7.750 - 53 L HA 3.870 - 53 L C 178.743 - 53 L CA 58.126 - 53 L CB 42.126 - 53 L CG 26.726 - 53 L N 117.544 - 54 F HN 6.260 - 54 F HA 4.300 - 54 F C 179.543 - 54 F CA 57.326 - 54 F CB 37.226 - 54 F N 115.544 - 55 R HN 7.860 - 55 R HA 2.870 - 55 R C 177.343 - 55 R CA 59.026 - 55 R N 122.944 - 56 N HN 8.820 - 56 N HA 4.460 - 56 N C 179.343 - 56 N CA 55.926 - 56 N CB 32.826 - 56 N N 118.744 - 57 W HN 8.250 - 57 W HA 3.990 - 57 W C 177.443 - 57 W CA 59.726 - 57 W CB 30.026 - 57 W N 123.444 - 58 A HN 7.380 - 58 A HA 3.700 - 58 A C 179.643 - 58 A CA 55.126 - 58 A CB 17.126 - 58 A N 124.044 - 59 I HN 8.140 - 59 I HA 4.080 - 59 I C 180.343 - 59 I CA 64.726 - 59 I CB 38.926 - 59 I N 118.944 - 60 H HN 8.360 - 60 H HA 4.200 - 60 H C 176.243 - 60 H CA 59.226 - 60 H CB 30.026 - 60 H N 121.844 - 61 T HN 7.230 - 61 T HA 3.620 - 61 T C 175.243 - 61 T CA 61.226 - 61 T CB 70.126 - 61 T N 103.544 - 62 G HN 7.430 - 62 G HA2 3.730 - 62 G HA3 3.930 - 62 G C 174.543 - 62 G CA 45.626 - 62 G N 109.544 - 63 K HN 7.980 - 63 K HA 4.270 - 63 K C 176.243 - 63 K CA 55.526 - 63 K CB 32.126 - 63 K N 119.144 - 64 H HN 7.070 - 64 H HA 5.090 - 64 H C 173.543 - 64 H CA 55.526 - 64 H CB 33.326 - 64 H N 117.844 - 65 Q HN 9.530 - 65 Q HA 4.580 - 65 Q C 172.643 - 65 Q CA 51.626 - 65 Q CB 30.026 - 65 Q CG 33.726 - 65 Q N 129.244 - 66 P HA 4.050 - 66 P CA 63.826 - 66 P CB 32.026 - 70 K HN 8.740 - 70 K HA 4.610 - 70 K C 175.943 - 70 K CA 54.526 - 70 K CB 32.226 - 70 K CG 24.326 - 70 K N 123.844 - 71 P HA 4.100 - 71 P CA 63.526 - 71 P CB 32.426 - 71 P CG 27.726 - 72 D HA 4.520 - 72 D CA 50.326 - 72 D CB 39.726 - 73 P HA 3.700 - 73 P C 178.843 - 73 P CA 64.726 - 73 P CB 31.626 - 73 P CG 27.226 - 74 K HN 8.240 - 74 K HA 3.850 - 74 K C 179.943 - 74 K CA 59.826 - 74 K CB 31.726 - 74 K N 119.544 - 75 T HN 6.940 - 75 T HA 3.920 - 75 T C 176.443 - 75 T CA 65.726 - 75 T CB 67.326 - 75 T N 119.644 - 76 W HN 8.140 - 76 W HA 4.730 - 76 W C 175.143 - 76 W CA 57.326 - 76 W CB 28.826 - 76 W N 121.844 - 77 K HN 8.270 - 77 K HA 3.110 - 77 K C 177.043 - 77 K CA 59.926 - 77 K CB 32.126 - 77 K N 122.444 - 78 A HN 7.480 - 78 A HA 4.070 - 78 A C 180.343 - 78 A CA 55.426 - 78 A CB 17.926 - 78 A N 122.244 - 79 N HN 8.960 - 79 N HA 4.540 - 79 N C 178.743 - 79 N CA 55.626 - 79 N CB 38.026 - 79 N N 117.444 - 80 F HN 8.200 - 80 F HA 3.800 - 80 F C 176.443 - 80 F CA 62.026 - 80 F CB 39.926 - 80 F N 122.644 - 81 R HN 8.410 - 81 R HA 3.780 - 81 R C 178.443 - 81 R CA 60.226 - 81 R CB 29.626 - 81 R N 119.144 - 82 C HN 8.130 - 82 C HA 4.160 - 82 C C 175.443 - 82 C CA 62.526 - 82 C CB 26.426 - 82 C N 117.444 - 83 A HN 7.700 - 83 A HA 4.090 - 83 A C 180.443 - 83 A CA 55.026 - 83 A CB 17.826 - 83 A N 123.344 - 84 M HN 8.050 - 84 M HA 3.920 - 84 M C 178.743 - 84 M CA 57.726 - 84 M CB 31.926 - 84 M CG 33.126 - 84 M N 118.144 - 85 N HN 8.010 - 85 N HA 4.640 - 85 N C 176.243 - 85 N CA 54.626 - 85 N CB 38.826 - 85 N N 116.044 - 86 S HN 7.530 - 86 S HA 4.590 - 86 S C 174.243 - 86 S CA 58.526 - 86 S CB 64.226 - 86 S N 113.544 - 87 L HN 7.480 - 87 L HA 4.720 - 87 L C 176.343 - 87 L CA 52.826 - 87 L CB 41.826 - 87 L CG 26.726 - 87 L N 124.944 - 88 P HA 4.670 - 88 P C 177.443 - 88 P CA 63.626 - 88 P CB 32.126 - 88 P CG 27.226 - 89 D HN 8.770 - 89 D HA 4.640 - 89 D C 174.943 - 89 D CA 53.426 - 89 D CB 39.826 - 89 D N 115.444 - 90 I HN 7.230 - 90 I HA 5.160 - 90 I C 174.443 - 90 I CA 60.726 - 90 I CB 41.126 - 90 I N 116.444 - 91 E HN 8.810 - 91 E HA 4.920 - 91 E C 174.943 - 91 E CA 54.326 - 91 E CB 33.826 - 91 E CG 35.826 - 91 E N 123.744 - 92 E HN 9.040 - 92 E HA 3.790 - 92 E C 176.343 - 92 E CA 56.526 - 92 E CB 29.426 - 92 E N 127.844 - 93 V HN 8.640 - 93 V HA 3.920 - 93 V C 176.043 - 93 V CA 61.826 - 93 V CB 31.626 - 93 V N 129.644 - 104 A HN 8.210 - 104 A HA 4.350 - 104 A C 177.043 - 104 A CA 52.826 - 104 A CB 19.326 - 104 A N 123.444 - 105 F HN 7.840 - 105 F HA 5.330 - 105 F C 175.543 - 105 F CA 56.326 - 105 F CB 42.226 - 105 F N 116.344 - 106 R HN 8.750 - 106 R HA 4.560 - 106 R C 174.143 - 106 R CA 55.126 - 106 R CB 35.526 - 106 R N 119.744 - 107 V HN 8.400 - 107 V HA 4.760 - 107 V C 174.143 - 107 V CA 61.326 - 107 V CB 33.826 - 107 V N 122.844 - 108 Y HN 8.560 - 108 Y HA 5.010 - 108 Y C 173.443 - 108 Y CA 56.026 - 108 Y CB 44.926 - 108 Y N 124.844 - 109 R HN 9.210 - 109 R HA 5.670 - 109 R C 176.243 - 109 R CA 53.826 - 109 R CB 34.726 - 109 R N 118.144 - 110 M HN 8.580 - 110 M HA 5.110 - 110 M C 175.443 - 110 M CA 55.526 - 110 M CB 32.626 - 110 M CG 34.326 - 110 M N 122.544 - -S2 -1 0.283885288959 P -2 0.297757000119 V -3 0.303542770116 E -4 0.328124057992 R -5 0.41637803967 M -6 0.577047303104 R -7 0.810814237229 M -8 0.900999445882 R -9 0.911812680812 P -10 0.915105077041 W -11 0.915579635126 L -12 0.922114333664 E -13 0.92676688453 E -14 0.925878926999 Q -15 0.911200767048 I -16 0.858026910156 N -17 0.793254112349 S -18 0.759378968702 N -19 0.742981792635 T -20 0.754346757463 I -21 0.770266330775 P -22 0.812572177189 G -23 0.848947124563 L -24 0.843198141323 K -25 0.77974683747 W -26 0.773211999483 L -27 0.795956828851 N -28 0.880305028379 K -31 0.902776147357 K -32 0.916070146758 I -33 0.931313150364 F -34 0.92479165188 Q -35 0.87957672252 I -36 0.762194700454 P -37 0.668905099693 W -38 0.57430411847 M -39 0.493633002516 H -40 0.379593594952 A -41 0.321436360769 A -42 0.316514475295 R -43 0.359823510292 H -44 0.436117859711 G -45 0.480997560315 W -46 0.556266640856 D -47 0.539309952519 V -48 0.588855424203 E -49 0.604824744748 K -50 0.69172118709 D -51 0.733518175723 A -52 0.802297441629 P -53 0.857252845935 L -54 0.897683794365 F -55 0.911384481049 R -56 0.906121108767 N -57 0.895092915301 W -58 0.891481580051 A -59 0.891826974706 I -60 0.87458215995 H -61 0.81788960869 T -62 0.745261986529 G -63 0.730214807961 K -64 0.75720801614 H -65 0.814831917573 Q -66 0.821537311005 P -70 0.74471610091 K -71 0.766314467115 P -72 0.807267679113 D -73 0.853724509017 P -74 0.879113838169 K -75 0.885037604141 T -76 0.870047643523 W -77 0.874360448897 K -78 0.875063634375 A -79 0.888798797645 N -80 0.891153392598 F -81 0.894929373316 R -82 0.890567199662 C -83 0.876511048698 A -84 0.838003260396 M -85 0.774994558 N -86 0.71141429107 S -87 0.674397487207 L -88 0.70266100262 P -89 0.761252781844 D -90 0.837035217172 I -91 0.841931008405 E -92 0.819003965372 E -93 0.779479242782 V -104 0.605007223612 A -105 0.776480349041 F -106 0.845811930402 R -107 0.883997966226 V -108 0.892143409795 Y -109 0.897100218029 R -110 0.891528925031 M - -pH -5.60 diff --git a/train_model/shifts/4162.tab b/train_model/shifts/4162.tab deleted file mode 100644 index b7ec710..0000000 --- a/train_model/shifts/4162.tab +++ /dev/null @@ -1,608 +0,0 @@ - -DATA SEQUENCE RVLQVDIVPS QGEISVGESK FFLcQVAGDA KDKDISWFSP NGEKLSPNQQ -DATA SEQUENCE RISVVWNDDD SSTLTIYNAN IDDAGIYKcV VTAEDGTQSE ATVNVKIFQ - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 L HA 4.730 - 3 L HN 8.591 - 3 L C 174.100 - 3 L CA 54.026 - 3 L CB 43.996 - 3 L N 127.054 - 4 Q HA 4.580 - 4 Q HN 8.741 - 4 Q C 174.200 - 4 Q CA 54.876 - 4 Q CB 30.956 - 4 Q N 124.304 - 5 V HA 4.830 - 5 V HN 8.551 - 5 V C 174.000 - 5 V CA 60.436 - 5 V CB 34.586 - 5 V N 125.814 - 6 D HA 5.010 - 6 D HN 8.731 - 6 D C 174.300 - 6 D CA 53.126 - 6 D CB 45.156 - 6 D N 124.974 - 7 I HA 5.420 - 7 I HN 8.541 - 7 I C 175.900 - 7 I CA 59.586 - 7 I CB 40.626 - 7 I N 120.654 - 8 V HA 4.580 - 8 V HN 9.331 - 8 V CA 58.256 - 8 V CB 35.876 - 8 V N 126.244 - 9 P HA 5.130 - 9 P C 175.500 - 9 P CA 63.446 - 9 P CB 35.006 - 10 S HA 4.440 - 10 S HN 8.581 - 10 S C 175.800 - 10 S CA 59.296 - 10 S CB 63.266 - 10 S N 109.134 - 11 Q HA 4.820 - 11 Q HN 7.871 - 11 Q C 175.500 - 11 Q CA 54.876 - 11 Q CB 33.996 - 11 Q N 118.584 - 12 G HA2 3.640 - 12 G HN 8.861 - 12 G HA3 4.760 - 12 G C 172.000 - 12 G CA 45.686 - 12 G N 108.174 - 13 E HA 5.340 - 13 E HN 8.711 - 13 E C 175.900 - 13 E CA 55.326 - 13 E CB 31.746 - 13 E N 123.804 - 14 I HA 4.420 - 14 I HN 8.881 - 14 I C 175.700 - 14 I CA 60.096 - 14 I CB 41.686 - 14 I N 122.584 - 15 S HA 4.880 - 15 S HN 8.831 - 15 S C 175.300 - 15 S CA 57.936 - 15 S CB 63.586 - 15 S N 122.304 - 16 V HA 3.530 - 16 V HN 8.351 - 16 V C 178.500 - 16 V CA 64.576 - 16 V CB 32.176 - 16 V N 121.824 - 17 G HA2 3.910 - 17 G HN 9.951 - 17 G HA3 4.430 - 17 G C 175.500 - 17 G CA 44.706 - 17 G N 115.604 - 19 S HA 5.720 - 19 S HN 8.171 - 19 S C 175.100 - 19 S CA 55.646 - 19 S CB 65.956 - 19 S N 111.424 - 20 K HA 4.250 - 20 K HN 8.531 - 20 K C 172.900 - 20 K CA 55.796 - 20 K CB 37.236 - 20 K N 123.454 - 21 F HA 5.810 - 21 F HN 6.861 - 21 F C 174.400 - 21 F CA 53.396 - 21 F CB 41.956 - 21 F N 118.794 - 22 F HA 4.890 - 22 F HN 9.411 - 22 F C 174.200 - 22 F CA 56.626 - 22 F CB 42.476 - 22 F N 117.894 - 23 L HA 5.120 - 23 L HN 9.271 - 23 L C 175.700 - 23 L CA 54.236 - 23 L CB 45.316 - 23 L N 126.224 - 24 c HA 5.210 - 24 c HN 9.751 - 24 c C 173.000 - 24 c CA 53.476 - 24 c CB 41.026 - 24 c N 127.254 - 25 Q HA 4.980 - 25 Q HN 9.271 - 25 Q C 175.000 - 25 Q CA 53.936 - 25 Q CB 32.906 - 25 Q N 125.414 - 26 V HA 4.980 - 26 V HN 8.801 - 26 V C 175.400 - 26 V CA 60.236 - 26 V CB 34.346 - 26 V N 123.904 - 27 A HA 4.770 - 27 A HN 8.921 - 27 A C 177.500 - 27 A CA 50.976 - 27 A CB 21.566 - 27 A N 130.274 - 28 G HA2 3.780 - 28 G HN 8.551 - 28 G HA3 4.580 - 28 G C 174.300 - 28 G CA 44.756 - 28 G N 108.574 - 29 D HA 4.720 - 29 D HN 8.511 - 29 D C 176.800 - 29 D CA 53.546 - 29 D CB 41.276 - 29 D N 119.534 - 30 A HA 4.400 - 30 A HN 8.391 - 30 A C 177.700 - 30 A CA 52.166 - 30 A CB 20.246 - 30 A N 124.354 - 31 K HA 4.360 - 31 K HN 8.851 - 31 K C 177.200 - 31 K CA 56.556 - 31 K CB 33.516 - 31 K N 122.564 - 32 D HA 4.740 - 32 D HN 8.581 - 32 D C 175.300 - 32 D CA 54.026 - 32 D CB 40.746 - 32 D N 119.384 - 33 K HA 4.840 - 33 K HN 8.341 - 33 K C 175.500 - 33 K CA 54.966 - 33 K CB 34.086 - 33 K N 118.004 - 34 D HA 4.990 - 34 D HN 8.521 - 34 D C 175.300 - 34 D CA 53.336 - 34 D CB 44.706 - 34 D N 121.374 - 35 I HA 4.560 - 35 I HN 8.521 - 35 I C 176.500 - 35 I CA 61.726 - 35 I CB 40.196 - 35 I N 125.534 - 37 W HA 5.820 - 37 W HN 9.281 - 37 W C 176.500 - 37 W CA 55.746 - 37 W CB 33.926 - 37 W N 122.754 - 38 F HA 5.440 - 38 F HN 9.911 - 38 F C 176.500 - 38 F CA 56.086 - 38 F CB 43.266 - 38 F N 118.194 - 39 S HA 4.520 - 39 S HN 9.171 - 39 S CA 56.056 - 39 S CB 62.686 - 39 S N 116.524 - 40 P HA 4.570 - 40 P C 178.500 - 40 P CA 65.046 - 41 N HA 4.790 - 41 N HN 7.871 - 41 N C 177.000 - 41 N CA 52.446 - 41 N CB 37.666 - 41 N N 112.524 - 42 G HA2 3.740 - 42 G HN 8.681 - 42 G HA3 4.350 - 42 G C 175.000 - 42 G CA 45.336 - 42 G N 108.574 - 43 E HA 4.470 - 43 E HN 7.831 - 43 E C 176.300 - 43 E CA 55.676 - 43 E CB 31.016 - 43 E N 120.564 - 44 K HA 3.870 - 44 K HN 8.881 - 44 K C 178.000 - 44 K CA 56.476 - 44 K CB 32.726 - 44 K N 125.524 - 45 L HA 4.510 - 45 L HN 8.881 - 45 L C 177.100 - 45 L CA 54.446 - 45 L CB 42.536 - 45 L N 130.464 - 51 R HA 4.080 - 51 R HN 8.441 - 51 R C 175.500 - 51 R CA 59.566 - 51 R CB 31.296 - 51 R N 119.434 - 53 S HA 4.880 - 53 S HN 8.801 - 53 S C 173.900 - 53 S CA 56.396 - 53 S CB 64.756 - 53 S N 120.574 - 54 V HA 4.870 - 54 V HN 8.271 - 54 V C 175.900 - 54 V CA 60.366 - 54 V CB 34.896 - 54 V N 122.884 - 55 V HA 4.620 - 55 V HN 8.591 - 55 V C 175.600 - 55 V CA 60.376 - 55 V CB 36.296 - 55 V N 122.944 - 56 W HA 4.980 - 56 W HN 9.311 - 56 W C 176.200 - 56 W CA 58.376 - 56 W CB 30.206 - 56 W N 129.224 - 57 N HA 4.820 - 57 N HN 8.601 - 57 N C 176.200 - 57 N CA 54.046 - 57 N CB 39.896 - 57 N N 123.524 - 58 D HA 4.260 - 58 D HN 8.401 - 58 D C 176.000 - 58 D CA 54.306 - 58 D CB 40.326 - 58 D N 117.414 - 59 D HA 4.700 - 59 D HN 8.321 - 59 D C 177.100 - 59 D CA 54.796 - 59 D CB 41.996 - 59 D N 116.854 - 60 D HA 4.750 - 60 D HN 8.441 - 60 D C 174.600 - 60 D CA 54.406 - 60 D CB 41.446 - 60 D N 114.874 - 61 S HA 5.490 - 61 S HN 7.731 - 61 S C 174.000 - 61 S CA 57.806 - 61 S CB 66.236 - 61 S N 111.734 - 62 S HA 5.370 - 62 S HN 8.911 - 62 S C 175.100 - 62 S CA 56.596 - 62 S CB 65.606 - 62 S N 113.194 - 63 T HA 5.430 - 63 T HN 9.201 - 63 T C 173.900 - 63 T CA 62.026 - 63 T N 126.824 - 64 L HA 4.570 - 64 L HN 9.221 - 64 L C 175.800 - 64 L CA 53.226 - 64 L CB 42.876 - 64 L N 132.754 - 65 T HA 4.710 - 65 T HN 9.351 - 65 T C 173.200 - 65 T CA 61.186 - 65 T N 123.094 - 66 I HA 4.370 - 66 I HN 8.271 - 66 I C 175.200 - 66 I CA 60.496 - 66 I CB 39.986 - 66 I N 125.624 - 67 Y HA 4.730 - 67 Y HN 8.581 - 67 Y C 175.500 - 67 Y CA 56.606 - 67 Y CB 39.786 - 67 Y N 124.544 - 69 A HA 3.980 - 69 A HN 8.521 - 69 A C 178.800 - 69 A CA 53.486 - 69 A CB 20.136 - 69 A N 117.444 - 70 N HA 5.060 - 70 N HN 9.621 - 70 N C 176.500 - 70 N CA 51.246 - 70 N CB 41.906 - 70 N N 121.444 - 71 I HA 3.830 - 71 I HN 8.921 - 71 I C 177.900 - 71 I CA 63.996 - 71 I CB 38.636 - 71 I N 119.394 - 72 D HA 4.730 - 72 D HN 8.691 - 72 D C 177.300 - 72 D CA 55.616 - 72 D CB 40.066 - 72 D N 119.834 - 73 D HA 4.700 - 73 D HN 8.321 - 73 D C 177.200 - 73 D CA 54.836 - 73 D CB 42.096 - 73 D N 118.544 - 74 A HA 4.150 - 74 A HN 7.211 - 74 A C 177.300 - 74 A CA 53.016 - 74 A CB 21.276 - 74 A N 121.084 - 75 G HA2 3.870 - 75 G HN 9.111 - 75 G HA3 4.530 - 75 G C 172.500 - 75 G CA 43.846 - 75 G N 108.014 - 76 I HA 4.900 - 76 I HN 8.531 - 76 I C 177.200 - 76 I CA 60.786 - 76 I CB 38.136 - 76 I N 119.604 - 77 Y HA 4.810 - 77 Y HN 9.161 - 77 Y C 176.100 - 77 Y CA 57.086 - 77 Y CB 40.036 - 77 Y N 129.684 - 78 K HA 5.300 - 78 K HN 8.781 - 78 K C 174.500 - 78 K CA 54.486 - 78 K CB 37.356 - 78 K N 118.864 - 79 c HA 4.620 - 79 c HN 8.971 - 79 c C 173.400 - 79 c CA 52.516 - 79 c CB 43.876 - 79 c N 124.944 - 80 V HA 4.640 - 80 V HN 9.461 - 80 V C 176.500 - 80 V CA 61.056 - 80 V CB 35.236 - 80 V N 126.314 - 81 V HA 5.280 - 81 V HN 9.421 - 81 V C 175.100 - 81 V CA 59.176 - 81 V CB 34.046 - 81 V N 130.424 - 82 T HA 5.060 - 82 T HN 9.131 - 82 T C 175.600 - 82 T CA 61.206 - 82 T N 123.264 - 83 A HA 4.880 - 83 A HN 9.201 - 83 A C 179.500 - 83 A CA 50.946 - 83 A CB 21.876 - 83 A N 129.494 - 84 E HA 4.210 - 84 E HN 9.361 - 84 E C 177.100 - 84 E CA 58.866 - 84 E CB 29.356 - 84 E N 121.374 - 85 D HA 4.650 - 85 D HN 7.881 - 85 D C 177.800 - 85 D CA 52.836 - 85 D CB 40.296 - 85 D N 116.244 - 86 G HA2 3.610 - 86 G HN 8.361 - 86 G HA3 4.400 - 86 G C 175.600 - 86 G CA 44.916 - 86 G N 108.314 - 87 T HA 4.150 - 87 T HN 8.141 - 87 T C 174.400 - 87 T CA 63.906 - 87 T N 116.464 - 88 Q HA 5.780 - 88 Q HN 8.821 - 88 Q C 176.800 - 88 Q CA 54.326 - 88 Q CB 33.746 - 88 Q N 122.894 - 90 E HA 5.730 - 90 E HN 8.741 - 90 E C 175.200 - 90 E CA 53.886 - 90 E CB 35.036 - 90 E N 119.934 - 91 A HA 4.880 - 91 A HN 9.031 - 91 A C 176.100 - 91 A CA 50.966 - 91 A CB 20.996 - 91 A N 123.174 - 92 T HA 5.410 - 92 T HN 8.521 - 92 T C 174.200 - 92 T CA 59.086 - 92 T N 108.754 - 93 V HA 4.720 - 93 V HN 9.011 - 93 V C 172.500 - 93 V CA 59.166 - 93 V CB 34.646 - 93 V N 118.034 - 94 N HA 4.920 - 94 N HN 8.641 - 94 N C 174.900 - 94 N CA 52.296 - 94 N CB 38.796 - 94 N N 127.184 - 95 V HA 4.330 - 95 V HN 9.091 - 95 V C 176.200 - 95 V CA 62.606 - 95 V CB 32.626 - 95 V N 128.874 - 96 K HA 4.630 - 96 K HN 8.661 - 96 K C 174.900 - 96 K CA 54.906 - 96 K CB 35.416 - 96 K N 130.424 - 97 I HA 5.340 - 97 I HN 8.081 - 97 I C 176.200 - 97 I CA 57.396 - 97 I CB 38.386 - 97 I N 122.424 - 98 F HA 4.920 - 98 F HN 8.731 - 98 F C 174.600 - 98 F CA 56.096 - 98 F CB 41.406 - 98 F N 126.774 - 99 Q HA 4.270 - 99 Q HN 8.401 - 99 Q CA 57.416 - 99 Q CB 31.006 - 99 Q N 125.944 - -S2 -3 0.828059458061 L -4 0.833016026297 Q -5 0.841858899662 V -6 0.853980183559 D -7 0.866005921375 I -8 0.854971008317 V -9 0.849277766623 P -10 0.832448679445 S -11 0.838175343277 Q -12 0.836725912287 G -13 0.82817948847 E -14 0.808132319722 I -15 0.800344739438 S -16 0.814596279787 V -17 0.843158667822 G -19 0.894599880667 S -20 0.900513772342 K -21 0.909690886855 F -22 0.911195628669 F -23 0.919561297143 L -24 0.92207167953 C -25 0.905260413989 Q -26 0.873341135835 V -27 0.821713449425 A -28 0.754716132602 G -29 0.667288327015 D -30 0.575661491492 A -31 0.58187796655 K -32 0.626925380908 D -33 0.731095814727 K -34 0.753469881102 D -35 0.795814539319 I -37 0.885137396502 W -38 0.884976171357 F -39 0.845131019872 S -40 0.807420066329 P -41 0.746882869267 N -42 0.704220843536 G -43 0.672886800155 E -44 0.685090565373 K -45 0.700230243901 L -51 0.816129293877 R -53 0.825891134513 S -54 0.833471143336 V -55 0.816038127646 V -56 0.786129381953 W -57 0.768538674075 N -58 0.769683293512 D -59 0.796027496371 D -60 0.822870724862 D -61 0.861180972264 S -62 0.881714935707 S -63 0.892840016168 T -64 0.876940786639 L -65 0.844348836092 T -66 0.791278540339 I -67 0.764420955515 Y -69 0.811728288174 A -70 0.84445983023 N -71 0.847665007646 I -72 0.832467196115 D -73 0.81691588832 D -74 0.806901061398 A -75 0.808801724324 G -76 0.827584542395 I -77 0.859819457167 Y -78 0.896394359825 K -79 0.914532210818 C -80 0.914173470488 V -81 0.91195451175 V -82 0.894294349264 T -83 0.874144112636 A -84 0.840315577568 E -85 0.816767028571 D -86 0.816517040043 G -87 0.844607253476 T -88 0.88570317108 Q -90 0.91111643312 E -91 0.907865432907 A -92 0.900139727452 T -93 0.879866001574 V -94 0.835296569271 N -95 0.829713359925 V -96 0.839680833374 K -97 0.865332103395 I -98 0.831334792285 F -99 0.809831132517 Q - -pH -6.00 diff --git a/train_model/shifts/4183.tab b/train_model/shifts/4183.tab deleted file mode 100644 index 63b9eab..0000000 --- a/train_model/shifts/4183.tab +++ /dev/null @@ -1,692 +0,0 @@ -REMARK 41 S HN 8.480 42.883 25.307 -REMARK 41 S HA 4.720 42.883 25.307 -REMARK 41 S C 174.550 42.883 25.307 -REMARK 41 S CA 59.690 42.883 25.307 -REMARK 41 S CB 63.610 42.883 25.307 -REMARK 41 S N 112.958 42.883 25.307 -REMARK 42 M HN 7.990 43.470 25.307 -REMARK 42 M HA 5.110 43.470 25.307 -REMARK 42 M CA 51.450 43.470 25.307 -REMARK 42 M CB 33.460 43.470 25.307 -REMARK 42 M CG 31.400 43.470 25.307 -REMARK 42 M N 122.168 43.470 25.307 -REMARK 43 P HA 4.740 41.613 25.307 -REMARK 43 P C 177.170 41.613 25.307 -REMARK 43 P CA 62.980 41.613 25.307 -REMARK 43 P CB 31.930 41.613 25.307 -REMARK 43 P CG 27.080 41.613 25.307 -REMARK 77 E HN 8.620 41.080 25.307 -REMARK 77 E HA 5.330 41.080 25.307 -REMARK 77 E C 177.120 41.080 25.307 -REMARK 77 E CA 55.190 41.080 25.307 -REMARK 77 E CB 32.380 41.080 25.307 -REMARK 77 E CG 37.520 41.080 25.307 -REMARK 77 E N 120.178 41.080 25.307 -REMARK 78 I HN 8.690 42.457 25.307 -REMARK 78 I HA 5.540 42.457 25.307 -REMARK 78 I C 175.720 42.457 25.307 -REMARK 78 I CA 58.780 42.457 25.307 -REMARK 78 I CB 42.580 42.457 25.307 -REMARK 78 I N 115.448 42.457 25.307 -REMARK 79 V HN 8.320 45.320 25.307 -REMARK 79 V HA 4.600 45.320 25.307 -REMARK 79 V CA 60.850 45.320 25.307 -REMARK 79 V CB 35.600 45.320 25.307 -REMARK 79 V N 122.268 45.320 25.307 -REMARK 80 D HN 8.150 49.110 25.307 -REMARK 80 D HA 4.800 49.110 25.307 -REMARK 80 D C 176.380 49.110 25.307 -REMARK 80 D CA 52.670 49.110 25.307 -REMARK 80 D CB 41.780 49.110 25.307 -REMARK 80 D N 125.708 49.110 25.307 -REMARK 81 R HN 8.450 50.797 25.307 -REMARK 81 R HA 4.500 50.797 25.307 -REMARK 81 R C 176.080 50.797 25.307 -REMARK 81 R CA 54.680 50.797 25.307 -REMARK 81 R CB 30.970 50.797 25.307 -REMARK 81 R CG 26.840 50.797 25.307 -REMARK 81 R N 125.428 50.797 25.307 -REMARK 84 H HN 7.670 43.530 25.307 -REMARK 84 H HA 4.820 43.530 25.307 -REMARK 84 H C 174.590 43.530 25.307 -REMARK 84 H CA 53.670 43.530 25.307 -REMARK 84 H CB 29.610 43.530 25.307 -REMARK 84 H N 117.888 43.530 25.307 -REMARK 85 I HN 9.690 41.823 25.307 -REMARK 85 I HA 4.750 41.823 25.307 -REMARK 85 I C 175.990 41.823 25.307 -REMARK 85 I CA 60.230 41.823 25.307 -REMARK 85 I CB 37.050 41.823 25.307 -REMARK 85 I N 128.178 41.823 25.307 -REMARK 86 T HN 8.800 40.870 25.307 -REMARK 86 T HA 5.050 40.870 25.307 -REMARK 86 T C 173.750 40.870 25.307 -REMARK 86 T CA 61.870 40.870 25.307 -REMARK 86 T CB 70.720 40.870 25.307 -REMARK 86 T N 123.488 40.870 25.307 -REMARK 87 L HN 8.940 41.237 25.307 -REMARK 87 L HA 5.390 41.237 25.307 -REMARK 87 L C 176.350 41.237 25.307 -REMARK 87 L CA 52.950 41.237 25.307 -REMARK 87 L CB 45.250 41.237 25.307 -REMARK 87 L CG 27.300 41.237 25.307 -REMARK 87 L N 127.028 41.237 25.307 -REMARK 88 S HN 9.230 41.500 25.307 -REMARK 88 S HA 5.850 41.500 25.307 -REMARK 88 S C 175.220 41.500 25.307 -REMARK 88 S CA 56.940 41.500 25.307 -REMARK 88 S CB 65.160 41.500 25.307 -REMARK 88 S N 118.128 41.500 25.307 -REMARK 89 H HN 9.160 41.367 25.307 -REMARK 89 H HA 4.970 41.367 25.307 -REMARK 89 H C 174.660 41.367 25.307 -REMARK 89 H CA 55.780 41.367 25.307 -REMARK 89 H CB 32.550 41.367 25.307 -REMARK 89 H N 123.848 41.367 25.307 -REMARK 90 N HN 9.280 42.753 25.307 -REMARK 90 N HA 4.230 42.753 25.307 -REMARK 90 N C 175.420 42.753 25.307 -REMARK 90 N CA 54.050 42.753 25.307 -REMARK 90 N CB 36.780 42.753 25.307 -REMARK 90 N N 125.368 42.753 25.307 -REMARK 91 G HN 8.790 41.993 25.307 -REMARK 91 G HA2 4.080 41.993 25.307 -REMARK 91 G HA3 3.590 41.993 25.307 -REMARK 91 G C 174.320 41.993 25.307 -REMARK 91 G CA 45.430 41.993 25.307 -REMARK 91 G N 103.998 41.993 25.307 - -DATA SEQUENCE MRGSHHHHHH GSNPIPGLDE LGVGNSDAAA PGTRVIDAAT SMPRKVRIVQ -DATA SEQUENCE INEIFQVETD QFTQLLDADI RVGSEVEIVD RDGHITLSHN GKDVELLDDL -DATA SEQUENCE AHTIRIEEL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 13 N HN 8.440 - 13 N HA 4.970 - 13 N CA 51.480 - 13 N CB 38.960 - 13 N N 120.788 - 14 P HA 4.390 - 14 P C 176.550 - 14 P CA 63.110 - 14 P CB 32.280 - 14 P CG 27.420 - 15 I HN 8.230 - 15 I HA 4.400 - 15 I CA 58.500 - 15 I CB 38.680 - 15 I N 121.838 - 16 P HA 4.370 - 16 P C 176.090 - 16 P CA 63.690 - 16 P CB 31.980 - 16 P CG 27.380 - 17 G HN 8.520 - 17 G HA2 3.970 - 17 G C 176.150 - 17 G CA 45.470 - 17 G N 109.448 - 18 L HN 7.950 - 18 L HA 4.330 - 18 L C 176.410 - 18 L CA 55.400 - 18 L CB 42.300 - 18 L CG 26.280 - 18 L N 121.238 - 19 D HN 8.460 - 19 D HA 4.590 - 19 D C 177.120 - 19 D CA 54.360 - 19 D CB 41.060 - 19 D N 120.028 - 20 E HN 8.280 - 20 E HA 4.240 - 20 E C 177.310 - 20 E CA 56.840 - 20 E CB 30.060 - 20 E CG 36.310 - 20 E N 120.528 - 21 L HN 8.160 - 21 L HA 4.420 - 21 L C 178.620 - 21 L CA 55.420 - 21 L CB 42.360 - 21 L N 121.388 - 22 G HN 8.280 - 22 G HA2 3.930 - 22 G C 174.960 - 22 G CA 45.360 - 22 G N 108.828 - 23 V HN 7.950 - 23 V HA 4.130 - 23 V C 177.420 - 23 V CA 62.380 - 23 V CB 32.500 - 23 V N 117.998 - 24 G HN 8.520 - 24 G HA2 3.960 - 24 G C 174.520 - 24 G CA 45.470 - 24 G N 111.738 - 25 N HN 8.260 - 25 N HA 4.760 - 25 N C 176.120 - 25 N CA 53.170 - 25 N CB 38.960 - 25 N N 118.678 - 26 S HN 8.380 - 26 S HA 4.450 - 26 S C 175.000 - 26 S CA 58.640 - 26 S CB 63.710 - 26 S N 116.238 - 27 D HN 8.370 - 27 D HA 4.620 - 27 D C 176.720 - 27 D CA 54.580 - 27 D CB 41.260 - 27 D N 122.188 - 28 A HN 8.060 - 28 A HA 4.260 - 28 A C 177.990 - 28 A CA 52.610 - 28 A CB 19.120 - 28 A N 123.598 - 29 A HN 8.120 - 29 A HA 4.300 - 29 A C 177.580 - 29 A CA 51.980 - 29 A CB 19.210 - 29 A N 122.318 - 30 A HN 7.970 - 30 A HA 4.540 - 30 A CA 50.080 - 30 A CB 18.050 - 30 A N 124.428 - 31 P HA 4.490 - 31 P C 177.990 - 31 P CA 62.420 - 31 P CB 32.340 - 31 P CG 26.930 - 32 G HN 8.390 - 32 G HA2 3.960 - 32 G HA3 3.880 - 32 G C 176.370 - 32 G CA 45.470 - 32 G N 106.458 - 33 T HN 9.230 - 33 T HA 4.550 - 33 T C 175.320 - 33 T CA 61.380 - 33 T CB 71.500 - 33 T N 117.658 - 34 R HN 9.370 - 34 R HA 4.480 - 34 R C 179.720 - 34 R CA 57.450 - 34 R CB 31.250 - 34 R CG 27.220 - 34 R N 125.808 - 35 V HN 8.750 - 35 V HA 3.500 - 35 V C 177.520 - 35 V CA 67.380 - 35 V CB 31.320 - 35 V N 123.078 - 36 I HN 7.630 - 36 I HA 3.900 - 36 I C 175.050 - 36 I CA 62.250 - 36 I CB 38.320 - 36 I N 115.508 - 37 D HN 6.990 - 37 D HA 4.680 - 37 D C 176.720 - 37 D CA 55.310 - 37 D CB 41.860 - 37 D N 118.858 - 38 A HN 7.610 - 38 A HA 4.460 - 38 A C 178.320 - 38 A CA 52.160 - 38 A CB 21.710 - 38 A N 120.578 - 39 A HN 7.640 - 39 A HA 4.120 - 39 A C 176.860 - 39 A CA 52.950 - 39 A CB 19.570 - 39 A N 120.588 - 40 T HN 9.210 - 40 T HA 4.900 - 40 T C 174.870 - 40 T CA 59.810 - 40 T CB 71.060 - 40 T N 114.928 - 44 R HN 8.050 - 44 R HA 4.730 - 44 R C 174.400 - 44 R CA 54.910 - 44 R CB 33.730 - 44 R CG 27.280 - 44 R N 119.518 - 45 K HN 8.600 - 45 K HA 5.220 - 45 K C 176.220 - 45 K CA 55.790 - 45 K CB 33.730 - 45 K CG 25.180 - 45 K N 124.128 - 46 V HN 9.230 - 46 V HA 4.700 - 46 V C 173.360 - 46 V CA 59.570 - 46 V CB 36.720 - 46 V N 116.968 - 47 R HN 8.950 - 47 R HA 5.330 - 47 R C 177.220 - 47 R CA 53.830 - 47 R CB 33.730 - 47 R CG 27.980 - 47 R N 119.528 - 48 I HN 8.660 - 48 I HA 4.050 - 48 I C 177.580 - 48 I CA 61.720 - 48 I CB 36.500 - 48 I N 124.278 - 49 V HN 9.160 - 49 V HA 4.660 - 49 V C 175.620 - 49 V CA 61.360 - 49 V CB 33.480 - 49 V N 122.178 - 50 Q HN 7.640 - 50 Q HA 4.370 - 50 Q C 173.720 - 50 Q CA 57.310 - 50 Q CB 33.350 - 50 Q CG 35.070 - 50 Q N 120.578 - 51 I HN 8.780 - 51 I HA 4.350 - 51 I C 174.320 - 51 I CA 61.730 - 51 I CB 40.110 - 51 I N 124.638 - 52 N HN 8.220 - 52 N HA 4.770 - 52 N C 175.260 - 52 N CA 53.190 - 52 N CB 38.970 - 52 N N 121.218 - 53 E HN 8.520 - 53 E HA 4.070 - 53 E C 176.920 - 53 E CA 56.930 - 53 E CB 30.140 - 53 E CG 36.270 - 53 E N 120.988 - 54 I HN 7.900 - 54 I HA 3.960 - 54 I C 174.920 - 54 I CA 61.380 - 54 I CB 38.680 - 54 I N 119.288 - 55 F HN 7.980 - 55 F HA 4.560 - 55 F C 176.060 - 55 F CA 57.660 - 55 F CB 39.160 - 55 F N 121.218 - 56 Q HN 8.100 - 56 Q HA 4.250 - 56 Q C 176.190 - 56 Q CA 55.860 - 56 Q CB 29.280 - 56 Q CG 33.920 - 56 Q N 120.278 - 57 V HN 7.880 - 57 V HA 4.010 - 57 V C 176.520 - 57 V CA 62.240 - 57 V CB 32.880 - 57 V N 118.998 - 58 E HN 8.500 - 58 E HA 4.300 - 58 E C 177.220 - 58 E CA 57.040 - 58 E CB 29.460 - 58 E CG 36.720 - 58 E N 122.088 - 59 T HN 7.930 - 59 T HA 4.430 - 59 T C 175.560 - 59 T CA 61.870 - 59 T CB 70.070 - 59 T N 113.938 - 60 D HN 8.680 - 60 D HA 4.580 - 60 D C 178.290 - 60 D CA 55.990 - 60 D CB 40.540 - 60 D N 122.428 - 61 Q HN 8.340 - 61 Q HA 4.160 - 61 Q C 177.520 - 61 Q CA 58.100 - 61 Q CB 29.250 - 61 Q CG 34.670 - 61 Q N 118.408 - 62 F HN 8.130 - 62 F HA 4.330 - 62 F C 178.220 - 62 F CA 60.550 - 62 F CB 38.870 - 62 F N 119.038 - 63 T HN 8.190 - 63 T HA 3.930 - 63 T C 176.500 - 63 T CA 65.620 - 63 T CB 68.650 - 63 T N 115.268 - 64 Q HN 7.990 - 64 Q HA 4.160 - 64 Q C 179.070 - 64 Q CA 58.810 - 64 Q CB 29.000 - 64 Q CG 34.590 - 64 Q N 120.388 - 65 L HN 7.740 - 65 L HA 3.970 - 65 L C 179.220 - 65 L CA 58.040 - 65 L CB 40.940 - 65 L CG 26.990 - 65 L N 118.808 - 66 L HN 7.800 - 66 L HA 4.080 - 66 L C 181.460 - 66 L CA 57.520 - 66 L CB 41.760 - 66 L CG 26.280 - 66 L N 120.008 - 67 D HN 8.460 - 67 D HA 4.420 - 67 D C 177.580 - 67 D CA 56.410 - 67 D CB 40.840 - 67 D N 121.028 - 68 A HN 7.480 - 68 A HA 4.350 - 68 A C 176.420 - 68 A CA 51.900 - 68 A CB 18.840 - 68 A N 119.518 - 69 D HN 8.250 - 69 D HA 4.310 - 69 D C 174.590 - 69 D CA 54.900 - 69 D CB 39.970 - 69 D N 118.758 - 70 I HN 7.870 - 70 I HA 3.580 - 70 I C 173.750 - 70 I CA 61.720 - 70 I CB 37.090 - 70 I N 117.228 - 71 R HN 8.090 - 71 R HA 4.490 - 71 R C 176.420 - 71 R CA 53.280 - 71 R CB 33.380 - 71 R CG 25.780 - 71 R N 122.058 - 72 V HN 8.480 - 72 V HA 3.260 - 72 V C 177.720 - 72 V CA 66.720 - 72 V CB 30.770 - 72 V N 120.308 - 73 G HN 8.880 - 73 G HA2 4.520 - 73 G HA3 3.550 - 73 G C 175.420 - 73 G CA 44.680 - 73 G N 116.958 - 74 S HN 8.370 - 74 S HA 4.370 - 74 S C 173.220 - 74 S CA 60.750 - 74 S CB 63.080 - 74 S N 117.948 - 75 E HN 8.820 - 75 E HA 5.220 - 75 E C 176.720 - 75 E CA 55.230 - 75 E CB 29.780 - 75 E CG 36.720 - 75 E N 124.818 - 76 V HN 8.860 - 76 V HA 5.100 - 76 V C 178.520 - 76 V CA 58.130 - 76 V CB 35.120 - 76 V N 116.158 - 82 D HN 8.910 - 82 D HA 4.240 - 82 D C 175.620 - 82 D CA 55.350 - 82 D CB 40.030 - 82 D N 124.168 - 83 G HN 8.880 - 83 G HA2 4.030 - 83 G HA3 3.630 - 83 G C 174.920 - 83 G CA 45.470 - 83 G N 105.978 - 92 K HN 7.800 - 92 K HA 4.560 - 92 K C 175.740 - 92 K CA 54.680 - 92 K CB 33.990 - 92 K CG 24.820 - 92 K N 121.038 - 93 D HN 8.350 - 93 D HA 5.290 - 93 D C 176.620 - 93 D CA 53.100 - 93 D CB 42.710 - 93 D N 121.558 - 94 V HN 9.250 - 94 V HA 4.200 - 94 V C 174.820 - 94 V CA 61.270 - 94 V CB 34.420 - 94 V N 122.568 - 95 E HN 8.680 - 95 E HA 4.690 - 95 E C 176.750 - 95 E CA 55.860 - 95 E CB 29.570 - 95 E CG 36.390 - 95 E N 127.918 - 96 L HN 8.820 - 96 L HA 4.500 - 96 L C 178.250 - 96 L CA 54.550 - 96 L CB 42.180 - 96 L CG 27.180 - 96 L N 125.878 - 97 L HN 8.520 - 97 L HA 4.510 - 97 L C 178.520 - 97 L CA 54.760 - 97 L CB 42.220 - 97 L CG 27.180 - 97 L N 124.348 - 98 D HN 8.630 - 98 D HA 4.310 - 98 D C 179.120 - 98 D CA 57.980 - 98 D CB 41.090 - 98 D N 120.028 - 99 D HN 8.770 - 99 D HA 4.440 - 99 D C 179.520 - 99 D CA 56.950 - 99 D CB 40.000 - 99 D N 117.228 - 100 L HN 7.800 - 100 L HA 4.400 - 100 L C 179.420 - 100 L CA 56.940 - 100 L CB 42.200 - 100 L CG 28.480 - 100 L N 120.278 - 101 A HN 8.250 - 101 A HA 3.920 - 101 A C 177.680 - 101 A CA 54.210 - 101 A CB 17.990 - 101 A N 119.928 - 102 H HN 7.760 - 102 H HA 4.370 - 102 H C 176.090 - 102 H CA 58.130 - 102 H CB 30.330 - 102 H N 111.038 - 103 T HN 7.750 - 103 T HA 4.350 - 103 T C 174.920 - 103 T CA 63.450 - 103 T CB 70.070 - 103 T N 110.108 - 104 I HN 7.610 - 104 I HA 4.440 - 104 I C 175.650 - 104 I CA 61.920 - 104 I CB 38.360 - 104 I N 123.118 - 105 R HN 8.680 - 105 R HA 5.200 - 105 R C 177.480 - 105 R CA 53.820 - 105 R CB 33.440 - 105 R CG 28.880 - 105 R N 123.838 - 106 I HN 9.360 - 106 I HA 5.470 - 106 I C 175.320 - 106 I CA 56.980 - 106 I CB 43.670 - 106 I N 115.088 - 107 E HN 9.290 - 107 E HA 4.810 - 107 E C 174.650 - 107 E CA 53.990 - 107 E CB 33.400 - 107 E CG 36.170 - 107 E N 119.188 - 108 E HN 8.550 - 108 E HA 4.390 - 108 E C 176.920 - 108 E CA 55.530 - 108 E CB 29.170 - 108 E CG 35.500 - 108 E N 119.908 - 109 L HN 8.670 - 109 L HA 4.080 - 109 L CA 56.930 - 109 L CB 42.410 - 109 L CG 27.970 - 109 L N 126.068 - -S2 -13 0.298134349339 N -14 0.351651551459 P -15 0.476484183315 I -16 0.534649133326 P -17 0.587224025581 G -18 0.607394019778 L -19 0.644118036563 D -20 0.576403691656 E -21 0.487058025361 L -22 0.381246312537 G -23 0.31089240155 V -24 0.260536037524 G -25 0.318920726415 N -26 0.4194783393 S -27 0.579610574077 D -28 0.526806104726 A -29 0.497001421107 A -30 0.488943663307 A -31 0.572111360621 P -32 0.665607362834 G -33 0.761243997183 T -34 0.835099690634 R -35 0.873785582622 V -36 0.86389653858 I -37 0.843671752608 D -38 0.815612902946 A -39 0.812000007458 A -40 0.824675635635 T -44 0.860535806087 R -45 0.877647660661 K -46 0.894275883474 V -47 0.885358014162 R -48 0.847538834419 I -49 0.819196286695 V -50 0.769690404221 Q -51 0.702401136625 I -52 0.603979819441 N -53 0.561271178392 E -54 0.519370416641 I -55 0.490331765958 F -56 0.469110935577 Q -57 0.476042833708 V -58 0.567438115932 E -59 0.659738490548 T -60 0.793241017563 D -61 0.8279175315 Q -62 0.858605449125 F -63 0.866458058347 T -64 0.876544654193 Q -65 0.883131677748 L -66 0.88075940578 L -67 0.865395074934 D -68 0.839109749316 A -69 0.823239927281 D -70 0.833191344773 I -71 0.850295867869 R -72 0.864106300766 V -73 0.848309979679 G -74 0.857006043841 S -75 0.877880226048 E -76 0.920340141488 V -82 0.792941909695 D -83 0.730728944506 G -92 0.78999316884 K -93 0.795685221598 D -94 0.784506158082 V -95 0.750076446843 E -96 0.764496702983 L -97 0.805938292687 L -98 0.87947211489 D -99 0.885003654431 D -100 0.864813920729 L -101 0.832953398962 A -102 0.80727070478 H -103 0.795011702679 T -104 0.824015411146 I -105 0.871487199695 R -106 0.907520829485 I -107 0.864942572965 E -108 0.77323067995 E -109 0.724126262122 L - -pH -6.50 diff --git a/train_model/shifts/4188.tab b/train_model/shifts/4188.tab deleted file mode 100644 index 805a514..0000000 --- a/train_model/shifts/4188.tab +++ /dev/null @@ -1,967 +0,0 @@ -REMARK 16 Y HN 8.260 42.990 23.209 -REMARK 16 Y HA 4.690 42.990 23.209 -REMARK 16 Y C 174.960 42.990 23.209 -REMARK 16 Y CA 57.340 42.990 23.209 -REMARK 16 Y CB 38.000 42.990 23.209 -REMARK 16 Y N 121.360 42.990 23.209 -REMARK 17 S HN 8.060 41.520 23.209 -REMARK 17 S HA 4.750 41.520 23.209 -REMARK 17 S C 174.020 41.520 23.209 -REMARK 17 S CA 58.300 41.520 23.209 -REMARK 17 S CB 65.380 41.520 23.209 -REMARK 17 S N 115.360 41.520 23.209 -REMARK 18 H HN 8.960 37.793 23.209 -REMARK 18 H HA 5.280 37.793 23.209 -REMARK 18 H C 174.390 37.793 23.209 -REMARK 18 H CA 54.930 37.793 23.209 -REMARK 18 H CB 33.770 37.793 23.209 -REMARK 18 H N 122.140 37.793 23.209 -REMARK 110 S HN 8.330 37.147 23.209 -REMARK 110 S HA 4.500 37.147 23.209 -REMARK 110 S C 174.310 37.147 23.209 -REMARK 110 S CA 59.900 37.147 23.209 -REMARK 110 S CB 62.540 37.147 23.209 -REMARK 110 S N 111.800 37.147 23.209 -REMARK 111 S HN 7.650 38.043 23.209 -REMARK 111 S HA 4.360 38.043 23.209 -REMARK 111 S C 174.470 38.043 23.209 -REMARK 111 S CA 60.200 38.043 23.209 -REMARK 111 S CB 63.730 38.043 23.209 -REMARK 111 S N 116.530 38.043 23.209 -REMARK 112 M HN 8.290 39.097 23.209 -REMARK 112 M HA 4.820 39.097 23.209 -REMARK 112 M C 174.170 39.097 23.209 -REMARK 112 M CA 54.950 39.097 23.209 -REMARK 112 M CB 35.580 39.097 23.209 -REMARK 112 M CG 32.580 39.097 23.209 -REMARK 112 M N 122.670 39.097 23.209 -REMARK 113 K HN 8.620 40.587 23.209 -REMARK 113 K HA 4.630 40.587 23.209 -REMARK 113 K C 176.530 40.587 23.209 -REMARK 113 K CA 54.130 40.587 23.209 -REMARK 113 K CB 34.200 40.587 23.209 -REMARK 113 K CG 25.100 40.587 23.209 -REMARK 113 K N 120.050 40.587 23.209 -REMARK 114 V HN 8.350 40.367 23.209 -REMARK 114 V HA 3.510 40.367 23.209 -REMARK 114 V C 177.420 40.367 23.209 -REMARK 114 V CA 65.220 40.367 23.209 -REMARK 114 V CB 31.480 40.367 23.209 -REMARK 114 V N 120.630 40.367 23.209 -REMARK 115 G HN 9.160 41.113 23.209 -REMARK 115 G HA2 4.530 41.113 23.209 -REMARK 115 G HA3 3.980 41.113 23.209 -REMARK 115 G C 174.280 41.113 23.209 -REMARK 115 G CA 45.020 41.113 23.209 -REMARK 115 G N 116.850 41.113 23.209 -REMARK 116 E HN 8.170 41.547 23.209 -REMARK 116 E HA 4.580 41.547 23.209 -REMARK 116 E C 174.610 41.547 23.209 -REMARK 116 E CA 56.580 41.547 23.209 -REMARK 116 E CB 32.800 41.547 23.209 -REMARK 116 E CG 37.730 41.547 23.209 -REMARK 116 E N 121.780 41.547 23.209 -REMARK 117 K HN 8.070 40.807 23.209 -REMARK 117 K HA 5.470 40.807 23.209 -REMARK 117 K C 175.680 40.807 23.209 -REMARK 117 K CA 55.370 40.807 23.209 -REMARK 117 K CB 34.910 40.807 23.209 -REMARK 117 K CG 24.520 40.807 23.209 -REMARK 117 K N 121.390 40.807 23.209 -REMARK 118 K HN 9.270 38.193 23.209 -REMARK 118 K HA 4.930 38.193 23.209 -REMARK 118 K C 174.060 38.193 23.209 -REMARK 118 K CA 55.320 38.193 23.209 -REMARK 118 K CB 36.590 38.193 23.209 -REMARK 118 K CG 23.950 38.193 23.209 -REMARK 118 K N 123.810 38.193 23.209 -REMARK 136 L HN 8.090 40.473 23.209 -REMARK 136 L HA 5.720 40.473 23.209 -REMARK 136 L C 175.080 40.473 23.209 -REMARK 136 L CA 53.930 40.473 23.209 -REMARK 136 L CB 46.100 40.473 23.209 -REMARK 136 L CG 28.150 40.473 23.209 -REMARK 136 L N 125.960 40.473 23.209 -REMARK 137 E HN 9.210 48.173 23.209 -REMARK 137 E HA 4.950 48.173 23.209 -REMARK 137 E C 173.480 48.173 23.209 -REMARK 137 E CA 55.320 48.173 23.209 -REMARK 137 E CB 35.170 48.173 23.209 -REMARK 137 E CG 36.660 48.173 23.209 -REMARK 137 E N 126.920 48.173 23.209 -REMARK 138 V HN 7.860 55.677 23.209 -REMARK 138 V HA 4.470 55.677 23.209 -REMARK 138 V CA 63.380 55.677 23.209 -REMARK 138 V CB 33.810 55.677 23.209 -REMARK 138 V N 121.560 55.677 23.209 - -DATA SEQUENCE MSFIDPYQHI IVEHQYSHKF TVVVLRATKV TKGAFGDMLD TPDPYVELFI -DATA SEQUENCE STTPDSRKRT RHFNNDINPV WNETFEFILD PNQENVLEIT LMDANYVMDE -DATA SEQUENCE TLGTATFTVS SMKVGEKKEV PFIFNQVTEM VLEMSLEV - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 S HA 4.510 - 2 S C 176.990 - 2 S CA 58.010 - 2 S CB 64.030 - 3 F HN 8.210 - 3 F HA 4.800 - 3 F C 175.080 - 3 F CA 57.700 - 3 F CB 40.020 - 3 F N 121.570 - 4 I HN 8.000 - 4 I HA 4.210 - 4 I C 174.920 - 4 I CA 60.370 - 4 I CB 39.000 - 4 I N 123.000 - 5 D HN 8.330 - 5 D HA 4.900 - 5 D CA 51.960 - 5 D CB 41.940 - 5 D N 126.380 - 6 P HA 4.430 - 6 P C 176.930 - 6 P CA 63.840 - 6 P CB 31.970 - 6 P CG 26.830 - 7 Y HN 8.270 - 7 Y HA 4.630 - 7 Y C 175.980 - 7 Y CA 58.100 - 7 Y CB 38.150 - 7 Y N 118.510 - 8 Q HN 7.860 - 8 Q HA 4.310 - 8 Q CA 56.240 - 8 Q CB 29.530 - 8 Q CG 33.810 - 8 Q N 120.080 - 9 H HA 4.710 - 9 H C 174.700 - 9 H CA 56.190 - 9 H CB 30.320 - 10 I HN 7.950 - 10 I HA 4.210 - 10 I CA 60.530 - 10 I CB 39.270 - 10 I N 121.940 - 11 I HN 8.240 - 11 I HA 4.260 - 11 I C 175.650 - 11 I CA 61.020 - 11 I CB 38.790 - 11 I N 125.600 - 12 V HN 8.240 - 12 V HA 4.200 - 12 V C 175.820 - 12 V CA 62.020 - 12 V CB 33.070 - 12 V N 125.450 - 13 E HN 8.470 - 13 E HA 4.340 - 13 E C 176.110 - 13 E CA 56.820 - 13 E CB 30.520 - 13 E CG 36.420 - 13 E N 124.470 - 14 H HN 8.290 - 14 H HA 4.680 - 14 H CA 56.060 - 14 H CB 30.640 - 14 H N 120.060 - 15 Q HN 8.450 - 15 Q HA 4.370 - 15 Q C 175.250 - 15 Q CA 56.170 - 15 Q CB 29.460 - 15 Q CG 33.580 - 15 Q N 121.890 - 19 K HN 9.330 - 19 K HA 5.000 - 19 K C 174.790 - 19 K CA 56.200 - 19 K CB 33.030 - 19 K CG 24.960 - 19 K N 123.740 - 20 F HN 9.660 - 20 F HA 6.100 - 20 F C 173.620 - 20 F CA 54.380 - 20 F CB 42.810 - 20 F N 133.100 - 21 T HN 9.050 - 21 T HA 5.100 - 21 T C 172.800 - 21 T CA 62.220 - 21 T CB 69.820 - 21 T N 125.970 - 22 V HN 9.170 - 22 V HA 4.700 - 22 V C 174.260 - 22 V CA 60.190 - 22 V CB 35.350 - 22 V N 125.960 - 23 V HN 9.660 - 23 V HA 5.000 - 23 V C 177.510 - 23 V CA 60.130 - 23 V CB 33.090 - 23 V N 127.980 - 24 V HN 9.620 - 24 V HA 4.210 - 24 V C 175.680 - 24 V CA 62.200 - 24 V CB 30.890 - 24 V N 128.540 - 25 L HN 8.020 - 25 L HA 4.750 - 25 L C 176.570 - 25 L CA 58.510 - 25 L CB 42.080 - 25 L CG 26.820 - 25 L N 128.310 - 26 R HN 7.740 - 26 R HA 5.490 - 26 R C 173.330 - 26 R CA 54.380 - 26 R CB 33.070 - 26 R CG 25.690 - 26 R N 110.780 - 27 A HN 8.790 - 27 A HA 5.910 - 27 A C 175.750 - 27 A CA 50.840 - 27 A CB 22.820 - 27 A N 119.800 - 28 T HN 9.200 - 28 T HA 5.330 - 28 T C 173.490 - 28 T CA 59.410 - 28 T CB 71.800 - 28 T N 111.850 - 29 K HN 8.530 - 29 K HA 3.540 - 29 K C 177.050 - 29 K CA 57.480 - 29 K CB 29.810 - 29 K CG 26.090 - 29 K N 119.730 - 30 V HN 9.580 - 30 V HA 3.830 - 30 V C 174.430 - 30 V CA 65.210 - 30 V CB 31.420 - 30 V N 122.140 - 31 T HN 7.130 - 31 T HA 5.200 - 31 T C 171.900 - 31 T CA 59.240 - 31 T CB 70.260 - 31 T N 119.230 - 32 K HN 10.500 - 32 K HA 4.600 - 32 K C 175.000 - 32 K CA 56.000 - 32 K CB 32.980 - 32 K CG 26.010 - 32 K N 129.440 - 33 G HN 8.920 - 33 G HA2 4.640 - 33 G HA3 3.840 - 33 G C 173.220 - 33 G CA 43.960 - 33 G N 111.750 - 34 A HN 8.450 - 34 A HA 4.130 - 34 A C 179.990 - 34 A CA 55.970 - 34 A CB 18.520 - 34 A N 122.520 - 35 F HN 8.410 - 35 F HA 4.510 - 35 F C 178.040 - 35 F CA 60.360 - 35 F CB 38.830 - 35 F N 117.260 - 36 G HN 8.530 - 36 G HA2 3.780 - 36 G HA3 3.780 - 36 G C 176.680 - 36 G CA 47.430 - 36 G N 107.720 - 37 D HN 8.700 - 37 D HA 4.650 - 37 D C 178.210 - 37 D CA 56.280 - 37 D CB 39.810 - 37 D N 122.600 - 38 M HN 7.510 - 38 M HA 4.210 - 38 M C 177.840 - 38 M CA 57.780 - 38 M CB 32.270 - 38 M CG 31.930 - 38 M N 118.600 - 39 L HN 7.170 - 39 L HA 4.280 - 39 L CA 56.060 - 39 L CB 42.890 - 39 L CG 26.980 - 39 L N 117.520 - 40 D HN 7.700 - 40 D HA 4.730 - 40 D CA 53.260 - 40 D CB 41.850 - 40 D N 118.580 - 41 T HN 8.060 - 41 T HA 4.420 - 41 T CA 62.080 - 41 T CB 68.770 - 41 T N 124.830 - 42 P HA 3.900 - 42 P C 171.560 - 42 P CA 64.770 - 42 P CB 33.680 - 42 P CG 27.200 - 43 D HN 9.310 - 43 D HA 6.160 - 43 D CA 51.520 - 43 D CB 41.630 - 43 D N 121.630 - 44 P HA 5.910 - 44 P C 177.590 - 44 P CA 64.450 - 44 P CB 34.270 - 44 P CG 28.360 - 45 Y HN 8.860 - 45 Y HA 4.920 - 45 Y C 176.980 - 45 Y CA 56.390 - 45 Y CB 41.140 - 45 Y N 115.160 - 46 V HN 8.070 - 46 V HA 4.730 - 46 V C 174.070 - 46 V CA 60.720 - 46 V CB 34.930 - 46 V N 120.110 - 47 E HN 9.030 - 47 E HA 5.340 - 47 E C 174.210 - 47 E CA 54.560 - 47 E CB 34.090 - 47 E CG 38.120 - 47 E N 126.520 - 48 L HN 9.120 - 48 L HA 5.470 - 48 L C 175.530 - 48 L CA 53.180 - 48 L CB 46.170 - 48 L CG 26.980 - 48 L N 124.200 - 49 F HN 8.450 - 49 F HA 5.210 - 49 F C 173.180 - 49 F CA 56.800 - 49 F CB 43.350 - 49 F N 118.910 - 50 I HN 8.010 - 50 I HA 4.580 - 50 I C 176.580 - 50 I CA 59.770 - 50 I CB 38.950 - 50 I N 123.570 - 51 S HN 9.290 - 51 S HA 3.860 - 51 S C 175.630 - 51 S CA 61.470 - 51 S CB 63.170 - 51 S N 123.570 - 52 T HN 7.220 - 52 T HA 4.370 - 52 T C 174.840 - 52 T CA 61.520 - 52 T CB 68.560 - 52 T N 108.530 - 53 T HN 7.810 - 53 T HA 5.150 - 53 T CA 58.730 - 53 T CB 71.020 - 53 T N 117.940 - 54 P HA 4.510 - 54 P C 176.740 - 54 P CA 64.450 - 54 P CB 32.300 - 54 P CG 26.960 - 55 D HN 8.650 - 55 D HA 4.810 - 55 D C 176.550 - 55 D CA 54.560 - 55 D CB 40.200 - 55 D N 118.520 - 56 S HN 7.930 - 56 S HA 4.660 - 56 S C 173.670 - 56 S CA 58.730 - 56 S CB 64.790 - 56 S N 113.350 - 57 R HN 8.120 - 57 R HA 5.430 - 57 R C 176.410 - 57 R CA 56.580 - 57 R CB 31.500 - 57 R CG 27.720 - 57 R N 121.370 - 58 K HN 9.080 - 58 K HA 4.870 - 58 K C 174.310 - 58 K CA 53.700 - 58 K CB 36.710 - 58 K CG 25.340 - 58 K N 126.930 - 59 R HN 8.500 - 59 R HA 5.720 - 59 R C 175.960 - 59 R CA 54.420 - 59 R CB 34.080 - 59 R CG 25.280 - 59 R N 116.340 - 60 T HN 8.600 - 60 T HA 5.200 - 60 T C 176.090 - 60 T CA 60.920 - 60 T CB 72.540 - 60 T N 110.820 - 61 R HN 9.880 - 61 R HA 4.550 - 61 R C 176.860 - 61 R CA 56.590 - 61 R CB 30.160 - 61 R CG 26.210 - 62 H HN 8.290 - 62 H HA 6.260 - 62 H C 174.350 - 62 H CA 53.890 - 62 H CB 33.450 - 62 H N 119.920 - 63 F HN 7.620 - 63 F HA 4.770 - 63 F C 174.630 - 63 F CA 56.350 - 63 F CB 43.530 - 63 F N 119.310 - 64 N HN 8.870 - 64 N HA 5.230 - 64 N C 175.040 - 64 N CA 52.900 - 64 N CB 40.010 - 64 N N 118.310 - 65 N HN 10.560 - 65 N HA 4.130 - 65 N C 173.420 - 65 N CA 53.480 - 65 N CB 36.870 - 65 N N 124.600 - 66 D HN 7.640 - 66 D HA 4.910 - 66 D C 174.290 - 66 D CA 52.440 - 66 D CB 43.800 - 66 D N 119.770 - 67 I HN 7.860 - 67 I HA 4.280 - 67 I C 175.460 - 67 I CA 61.230 - 67 I CB 38.150 - 67 I N 114.410 - 68 N HN 8.370 - 68 N HA 5.850 - 68 N CA 51.280 - 68 N CB 40.660 - 68 N N 119.490 - 69 P HA 3.520 - 69 P C 174.840 - 69 P CA 62.380 - 69 P CB 33.060 - 69 P CG 29.780 - 70 V HN 6.930 - 70 V HA 4.120 - 70 V C 175.170 - 70 V CA 61.460 - 70 V CB 33.170 - 70 V N 119.250 - 71 W HN 8.160 - 71 W HA 4.960 - 71 W C 176.470 - 71 W CA 62.160 - 71 W CB 29.230 - 71 W N 124.190 - 72 N HN 9.120 - 72 N HA 4.500 - 72 N C 174.630 - 72 N CA 54.390 - 72 N CB 37.800 - 72 N N 119.410 - 73 E HN 7.890 - 73 E HA 4.760 - 73 E C 174.010 - 73 E CA 56.430 - 73 E CB 34.850 - 73 E CG 38.480 - 73 E N 118.170 - 74 T HN 8.260 - 74 T HA 4.810 - 74 T C 172.870 - 74 T CA 62.620 - 74 T CB 70.060 - 74 T N 119.720 - 75 F HN 9.350 - 75 F HA 4.650 - 75 F C 172.800 - 75 F CA 56.820 - 75 F CB 43.180 - 75 F N 125.970 - 76 E HN 8.290 - 76 E HA 5.150 - 76 E C 174.770 - 76 E CA 55.010 - 76 E CB 33.420 - 76 E CG 36.820 - 76 E N 120.620 - 77 F HN 9.510 - 77 F HA 5.070 - 77 F C 174.400 - 77 F CA 56.240 - 77 F CB 42.820 - 77 F N 122.030 - 78 I HN 8.850 - 78 I HA 5.200 - 78 I C 175.720 - 78 I CA 59.600 - 78 I CB 37.520 - 78 I N 123.590 - 79 L HN 9.430 - 79 L HA 5.000 - 79 L C 175.700 - 79 L CA 53.220 - 79 L CB 45.160 - 79 L CG 26.760 - 79 L N 125.200 - 80 D HN 9.330 - 80 D HA 5.250 - 80 D CA 50.130 - 80 D CB 41.950 - 80 D N 122.900 - 81 P HA 4.160 - 81 P C 176.630 - 81 P CA 63.700 - 81 P CB 31.890 - 81 P CG 26.590 - 82 N HN 8.580 - 82 N HA 4.730 - 82 N C 175.280 - 82 N CA 53.910 - 82 N CB 38.870 - 82 N N 116.660 - 83 Q HN 7.470 - 83 Q HA 4.550 - 83 Q C 174.490 - 83 Q CA 54.160 - 83 Q CB 30.650 - 83 Q CG 33.850 - 83 Q N 117.730 - 84 E HN 8.590 - 84 E HA 4.370 - 84 E C 174.700 - 84 E CA 55.330 - 84 E CB 28.230 - 84 E CG 36.100 - 84 E N 121.480 - 85 N HN 7.740 - 85 N HA 4.670 - 85 N C 173.560 - 85 N CA 53.630 - 85 N CB 40.160 - 85 N N 122.190 - 86 V HN 9.290 - 86 V HA 4.450 - 86 V C 174.200 - 86 V CA 61.850 - 86 V CB 34.360 - 86 V N 128.720 - 87 L HN 9.290 - 87 L HA 4.720 - 87 L C 174.100 - 87 L CA 54.120 - 87 L CB 43.590 - 87 L CG 27.310 - 87 L N 129.030 - 88 E HN 9.520 - 88 E HA 4.870 - 88 E C 175.380 - 88 E CA 55.680 - 88 E CB 30.620 - 88 E CG 36.440 - 88 E N 129.260 - 89 I HN 8.970 - 89 I HA 4.600 - 89 I C 174.940 - 89 I CA 60.550 - 89 I CB 41.330 - 89 I N 126.640 - 90 T HN 9.230 - 90 T HA 5.180 - 90 T C 172.730 - 90 T CA 61.110 - 90 T CB 70.540 - 90 T N 122.150 - 91 L HN 8.470 - 91 L HA 4.500 - 91 L C 173.500 - 91 L CA 53.630 - 91 L CB 43.000 - 91 L CG 27.190 - 91 L N 128.920 - 92 M HN 8.820 - 92 M HA 5.150 - 92 M C 174.380 - 92 M CA 52.270 - 92 M CB 33.090 - 92 M CG 31.000 - 92 M N 126.700 - 93 D HN 8.970 - 93 D HA 4.890 - 93 D C 174.600 - 93 D CA 52.180 - 93 D CB 44.830 - 93 D N 117.130 - 94 A HN 9.320 - 94 A HA 4.480 - 94 A C 178.340 - 94 A CA 52.300 - 94 A CB 18.000 - 94 A N 128.570 - 95 N HN 9.340 - 95 N HA 5.250 - 95 N CA 51.950 - 95 N CB 43.370 - 95 N N 126.160 - 96 Y HA 4.460 - 96 Y CA 60.780 - 96 Y CB 38.160 - 97 V HN 7.930 - 97 V HA 4.060 - 97 V CA 63.940 - 97 V CB 32.050 - 97 V N 115.550 - 98 M HN 7.980 - 98 M HA 4.610 - 98 M C 174.770 - 98 M CA 55.150 - 98 M CB 33.500 - 98 M CG 31.610 - 98 M N 118.630 - 99 D HN 8.910 - 99 D HA 4.790 - 99 D C 175.330 - 99 D CA 55.650 - 99 D CB 40.920 - 99 D N 130.760 - 100 E HN 8.700 - 100 E HA 4.720 - 100 E C 175.140 - 100 E CA 54.740 - 100 E CB 34.400 - 100 E CG 37.160 - 100 E N 121.090 - 101 T HN 8.810 - 101 T HA 4.890 - 101 T C 174.780 - 101 T CA 62.930 - 101 T CB 69.050 - 101 T N 122.050 - 102 L HN 9.480 - 102 L HA 4.660 - 102 L C 177.420 - 102 L CA 55.280 - 102 L CB 41.320 - 102 L CG 27.240 - 102 L N 127.820 - 103 G HN 7.570 - 103 G HA2 4.380 - 103 G HA3 3.980 - 103 G C 176.500 - 103 G CA 45.940 - 103 G N 105.230 - 104 T HN 8.560 - 104 T HA 5.710 - 104 T C 172.860 - 104 T CA 60.770 - 104 T CB 72.280 - 104 T N 114.310 - 105 A HN 9.510 - 105 A HA 4.940 - 105 A C 175.510 - 105 A CA 51.140 - 105 A CB 23.600 - 105 A N 127.310 - 106 T HN 8.320 - 106 T HA 5.670 - 106 T C 173.740 - 106 T CA 59.710 - 106 T CB 72.450 - 106 T N 109.010 - 107 F HN 9.140 - 107 F HA 4.980 - 107 F CA 57.550 - 107 F CB 43.880 - 107 F N 121.080 - 108 T HN 8.650 - 108 T HA 4.240 - 108 T C 174.200 - 108 T CA 62.560 - 108 T CB 68.390 - 108 T N 126.070 - 109 V HN 7.940 - 109 V HA 3.280 - 109 V C 175.950 - 109 V CA 66.830 - 109 V CB 30.500 - 109 V N 131.610 - 119 E HN 8.650 - 119 E HA 5.140 - 119 E C 176.260 - 119 E CA 55.790 - 119 E CB 31.100 - 119 E CG 37.350 - 119 E N 123.600 - 120 V HN 9.400 - 120 V HA 4.610 - 120 V CA 59.320 - 120 V CB 35.720 - 120 V N 126.780 - 121 P HA 5.640 - 121 P C 176.300 - 121 P CA 60.530 - 121 P CB 32.540 - 121 P CG 26.960 - 122 F HN 9.440 - 122 F HA 4.600 - 122 F C 174.030 - 122 F CA 57.550 - 122 F CB 43.250 - 122 F N 119.840 - 123 I HN 8.350 - 123 I HA 5.380 - 123 I C 176.250 - 123 I CA 58.100 - 123 I CB 38.720 - 123 I N 121.940 - 124 F HN 9.460 - 124 F HA 5.050 - 124 F CA 55.740 - 124 F CB 42.100 - 124 F N 125.710 - 125 N HN 9.700 - 125 N HA 4.600 - 125 N C 175.350 - 125 N CA 54.800 - 125 N CB 37.480 - 125 N N 119.610 - 126 Q HN 8.810 - 126 Q HA 3.800 - 126 Q C 176.640 - 126 Q CA 60.400 - 126 Q CB 28.780 - 126 Q CG 34.930 - 126 Q N 110.280 - 127 V HN 8.370 - 127 V HA 4.590 - 127 V C 174.880 - 127 V CA 62.580 - 127 V CB 34.960 - 127 V N 114.460 - 128 T HN 8.290 - 128 T HA 4.960 - 128 T C 173.500 - 128 T CA 62.340 - 128 T CB 69.810 - 128 T N 120.790 - 129 E HN 8.310 - 129 E HA 5.480 - 129 E C 174.750 - 129 E CA 54.940 - 129 E CB 32.890 - 129 E CG 37.570 - 129 E N 127.540 - 130 M HN 9.770 - 130 M HA 5.620 - 130 M C 174.010 - 130 M CA 54.310 - 130 M CB 38.700 - 130 M CG 31.050 - 130 M N 128.420 - 131 V HN 8.840 - 131 V HA 5.020 - 131 V C 173.930 - 131 V CA 62.400 - 131 V CB 34.350 - 131 V N 124.890 - 132 L HN 8.380 - 132 L HA 5.540 - 132 L C 175.480 - 132 L CA 53.540 - 132 L CB 45.640 - 132 L CG 29.460 - 132 L N 127.000 - 133 E HN 9.360 - 133 E HA 5.250 - 133 E C 175.300 - 133 E CA 55.310 - 133 E CB 32.200 - 133 E CG 37.390 - 133 E N 121.720 - 134 M HN 9.240 - 134 M HA 5.500 - 134 M C 175.030 - 134 M CA 54.170 - 134 M CB 37.620 - 134 M CG 34.290 - 134 M N 126.270 - 135 S HN 8.830 - 135 S HA 5.610 - 135 S C 172.240 - 135 S CA 57.110 - 135 S CB 66.110 - 135 S N 114.740 - -S2 -2 0.523438869397 S -3 0.532354450416 F -4 0.558088976032 I -5 0.558459362374 D -6 0.519647945726 P -7 0.482439822132 Y -8 0.481699833332 Q -9 0.500295830532 H -10 0.501307642342 I -11 0.454396553726 I -12 0.431503107404 V -13 0.386488044749 E -14 0.344264739511 H -15 0.356000665516 Q -19 0.878612987939 K -20 0.921568127619 F -21 0.92180379642 T -22 0.910009870666 V -23 0.88829189308 V -24 0.880930489568 V -25 0.894280098048 L -26 0.917902615644 R -27 0.92739541412 A -28 0.913335587538 T -29 0.900282068441 K -30 0.894889578866 V -31 0.891521417577 T -32 0.876465802472 K -33 0.854043502005 G -34 0.841715037488 A -35 0.841313151016 F -36 0.849867970209 G -37 0.851696275455 D -38 0.840248759839 M -39 0.841706714803 L -40 0.859315777244 D -41 0.895397616666 T -42 0.917688217296 P -43 0.921959902951 D -44 0.91360658888 P -45 0.902479044797 Y -46 0.901787145512 V -47 0.906114721488 E -48 0.902976073138 L -49 0.887867160495 F -50 0.854708768565 I -51 0.837499845695 S -52 0.785463929778 T -53 0.754895230228 T -54 0.695358980372 P -55 0.707698920876 D -56 0.743734111009 S -57 0.832380873389 R -58 0.885175780129 K -59 0.894280803022 R -60 0.883959065099 T -61 0.865730231295 R -62 0.857893333453 H -63 0.843684243078 F -64 0.831607670048 N -65 0.815737236243 N -66 0.801100628704 D -67 0.807515118228 I -68 0.82028509007 N -69 0.841031753939 P -70 0.821727127401 V -71 0.814847928089 W -72 0.804517547293 N -73 0.826754533024 E -74 0.838253709665 T -75 0.857676072166 F -76 0.868797974683 E -77 0.880816236664 F -78 0.884060794568 I -79 0.863452025053 L -80 0.785954634281 D -81 0.734976207451 P -82 0.697552617617 N -83 0.720058505865 Q -84 0.741544966503 E -85 0.792403080013 N -86 0.834646344354 V -87 0.866478332791 L -88 0.873332295358 E -89 0.875113541091 I -90 0.886544123611 T -91 0.886175502026 L -92 0.871320146959 M -93 0.84316594408 D -94 0.835317407251 A -95 0.837377620488 N -96 0.827620185574 Y -97 0.808148715241 V -98 0.795298592601 M -99 0.80846314038 D -100 0.81303420351 E -101 0.809945814526 T -102 0.813091216929 L -103 0.837182519703 G -104 0.876191581253 T -105 0.890737819853 A -106 0.881475674944 T -107 0.863693579124 F -108 0.869397182178 T -109 0.893714317805 V -119 0.839381413185 E -120 0.864008453762 V -121 0.887725203807 P -122 0.883105955695 F -123 0.877320424218 I -124 0.865556641054 F -125 0.859909410075 N -126 0.861496802981 Q -127 0.860984617054 V -128 0.87790209811 T -129 0.894014198573 E -130 0.914244950452 M -131 0.91161011285 V -132 0.907910877351 L -133 0.90352145208 E -134 0.902764150638 M -135 0.901020421833 S - -pH -7.10 diff --git a/train_model/shifts/4193.tab b/train_model/shifts/4193.tab deleted file mode 100644 index 9b17b06..0000000 --- a/train_model/shifts/4193.tab +++ /dev/null @@ -1,1529 +0,0 @@ -REMARK 22 E HN 8.000 40.413 22.802 -REMARK 22 E HA 4.132 40.413 22.802 -REMARK 22 E C 177.300 40.413 22.802 -REMARK 22 E CA 59.400 40.413 22.802 -REMARK 22 E CB 32.800 40.413 22.802 -REMARK 22 E N 119.259 40.413 22.802 -REMARK 23 K HN 7.630 45.370 22.802 -REMARK 23 K HA 3.892 45.370 22.802 -REMARK 23 K C 178.000 45.370 22.802 -REMARK 23 K CA 58.800 45.370 22.802 -REMARK 23 K CB 32.500 45.370 22.802 -REMARK 23 K CG 24.900 45.370 22.802 -REMARK 23 K N 121.159 45.370 22.802 -REMARK 24 Y HN 8.160 46.360 22.802 -REMARK 24 Y HA 4.502 46.360 22.802 -REMARK 24 Y C 176.700 46.360 22.802 -REMARK 24 Y CA 58.700 46.360 22.802 -REMARK 24 Y CB 38.500 46.360 22.802 -REMARK 24 Y N 113.459 46.360 22.802 -REMARK 25 G HN 7.700 44.113 22.802 -REMARK 25 G HA2 4.500 44.113 22.802 -REMARK 25 G HA3 3.740 44.113 22.802 -REMARK 25 G C 175.400 44.113 22.802 -REMARK 25 G CA 47.900 44.113 22.802 -REMARK 25 G N 109.659 44.113 22.802 -REMARK 26 I HN 8.080 36.670 22.802 -REMARK 26 I HA 4.072 36.670 22.802 -REMARK 26 I CA 57.600 36.670 22.802 -REMARK 26 I CB 40.000 36.670 22.802 -REMARK 26 I N 122.659 36.670 22.802 -REMARK 72 I HN 8.170 38.750 22.802 -REMARK 72 I HA 4.622 38.750 22.802 -REMARK 72 I C 175.400 38.750 22.802 -REMARK 72 I CA 63.000 38.750 22.802 -REMARK 72 I CB 37.200 38.750 22.802 -REMARK 72 I N 112.159 38.750 22.802 -REMARK 73 A HN 6.840 43.493 22.802 -REMARK 73 A HA 4.362 43.493 22.802 -REMARK 73 A C 178.200 43.493 22.802 -REMARK 73 A CA 51.900 43.493 22.802 -REMARK 73 A CB 18.700 43.493 22.802 -REMARK 73 A N 121.559 43.493 22.802 -REMARK 74 Q HN 7.170 49.300 22.802 -REMARK 74 Q HA 4.302 49.300 22.802 -REMARK 74 Q C 178.200 49.300 22.802 -REMARK 74 Q CA 55.900 49.300 22.802 -REMARK 74 Q CB 29.300 49.300 22.802 -REMARK 74 Q CG 34.100 49.300 22.802 -REMARK 74 Q N 116.759 49.300 22.802 -REMARK 75 E HN 8.910 56.043 22.802 -REMARK 75 E HA 4.052 56.043 22.802 -REMARK 75 E C 177.700 56.043 22.802 -REMARK 75 E CA 59.400 56.043 22.802 -REMARK 75 E CB 29.700 56.043 22.802 -REMARK 75 E CG 36.000 56.043 22.802 -REMARK 75 E N 122.059 56.043 22.802 -REMARK 76 D HN 8.450 53.253 22.802 -REMARK 76 D HA 4.472 53.253 22.802 -REMARK 76 D C 177.500 53.253 22.802 -REMARK 76 D CA 55.400 53.253 22.802 -REMARK 76 D CB 38.400 53.253 22.802 -REMARK 76 D N 117.859 53.253 22.802 -REMARK 77 C HN 7.640 51.883 22.802 -REMARK 77 C HA 5.142 51.883 22.802 -REMARK 77 C C 176.500 51.883 22.802 -REMARK 77 C CA 60.400 51.883 22.802 -REMARK 77 C CB 28.400 51.883 22.802 -REMARK 77 C N 118.259 51.883 22.802 -REMARK 78 R HN 7.690 59.230 22.802 -REMARK 78 R HA 4.122 59.230 22.802 -REMARK 78 R C 177.100 59.230 22.802 -REMARK 78 R CA 59.600 59.230 22.802 -REMARK 78 R CB 30.100 59.230 22.802 -REMARK 78 R CG 27.100 59.230 22.802 -REMARK 78 R N 122.159 59.230 22.802 -REMARK 79 N HN 8.390 52.543 22.802 -REMARK 79 N HA 5.072 52.543 22.802 -REMARK 79 N C 173.900 52.543 22.802 -REMARK 79 N CA 52.700 52.543 22.802 -REMARK 79 N CB 39.100 52.543 22.802 -REMARK 79 N N 115.559 52.543 22.802 -REMARK 80 G HN 7.370 38.320 22.802 -REMARK 80 G HA2 4.810 38.320 22.802 -REMARK 80 G HA3 3.130 38.320 22.802 -REMARK 80 G C 172.300 38.320 22.802 -REMARK 80 G CA 44.400 38.320 22.802 -REMARK 80 G N 107.759 38.320 22.802 -REMARK 211 K HN 7.450 40.117 22.802 -REMARK 211 K HA 4.102 40.117 22.802 -REMARK 211 K C 178.500 40.117 22.802 -REMARK 211 K CA 58.700 40.117 22.802 -REMARK 211 K CB 32.300 40.117 22.802 -REMARK 211 K CG 25.100 40.117 22.802 -REMARK 211 K N 118.459 40.117 22.802 -REMARK 212 I HN 7.290 41.550 22.802 -REMARK 212 I HA 3.702 41.550 22.802 -REMARK 212 I C 176.900 41.550 22.802 -REMARK 212 I CA 64.200 41.550 22.802 -REMARK 212 I CB 39.400 41.550 22.802 -REMARK 212 I N 119.559 41.550 22.802 -REMARK 213 L HN 7.940 46.967 22.802 -REMARK 213 L HA 3.672 46.967 22.802 -REMARK 213 L C 177.400 46.967 22.802 -REMARK 213 L CA 56.100 46.967 22.802 -REMARK 213 L CB 41.400 46.967 22.802 -REMARK 213 L CG 21.200 46.967 22.802 -REMARK 213 L N 117.759 46.967 22.802 -REMARK 214 G HN 7.680 56.093 22.802 -REMARK 214 G HA2 4.000 56.093 22.802 -REMARK 214 G HA3 3.620 56.093 22.802 -REMARK 214 G CA 46.400 56.093 22.802 -REMARK 214 G N 112.559 56.093 22.802 - -DATA SEQUENCE MRIILLGAPG AGKGTQAQFI MEKYGIPQIS TGDMLRAAVK SGSELGKQAK -DATA SEQUENCE DIMDAGKLVT DELVIALVKE RIAQEDCRNG FLLDGFPRTI PQADAMKEAG -DATA SEQUENCE INVDYVLEFD VPDELIVDRI VGRRVHAPSG RVYHVKFNPP KVEGKDDVTG -DATA SEQUENCE EELTTRKDDQ EETVRKRLVE YHQMTAPLIG YYSKEAEAGN TKYAKVDGTK -DATA SEQUENCE PVAEVRADLE KILG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M HA 4.042 - 1 M C 173.000 - 1 M CA 55.300 - 1 M CB 34.600 - 1 M CG 30.900 - 2 R HN 9.640 - 2 R HA 5.222 - 2 R C 176.000 - 2 R CA 54.500 - 2 R CB 33.700 - 2 R CG 26.100 - 2 R N 125.559 - 3 I HN 8.130 - 3 I HA 5.352 - 3 I C 174.500 - 3 I CA 59.200 - 3 I CB 44.200 - 3 I N 123.659 - 4 I HN 8.680 - 4 I HA 4.852 - 4 I C 174.400 - 4 I CA 61.100 - 4 I CB 42.200 - 4 I N 125.859 - 5 L HN 8.350 - 5 L HA 5.242 - 5 L C 174.900 - 5 L CA 53.400 - 5 L CB 42.100 - 5 L CG 24.000 - 5 L N 124.359 - 6 L HN 9.350 - 6 L HA 4.962 - 6 L C 175.300 - 6 L CA 53.000 - 6 L CB 46.400 - 6 L CG 26.900 - 6 L N 126.459 - 7 G HN 8.970 - 7 G HA2 4.170 - 7 G HA3 4.000 - 7 G C 174.600 - 7 G CA 45.100 - 7 G N 110.059 - 8 A HN 8.850 - 8 A HA 4.772 - 8 A CA 50.700 - 8 A CB 17.300 - 8 A N 126.759 - 9 P HA 3.522 - 9 P C 175.700 - 9 P CA 62.200 - 9 P CB 35.600 - 9 P CG 25.000 - 11 A HN 7.880 - 11 A HA 3.562 - 11 A C 176.300 - 11 A CA 53.800 - 11 A CB 20.000 - 11 A N 120.559 - 12 G HN 7.950 - 12 G HA2 3.960 - 12 G HA3 3.960 - 12 G C 175.200 - 12 G CA 45.400 - 12 G N 105.259 - 13 K HN 8.230 - 13 K HA 3.982 - 13 K CA 56.700 - 13 K CB 30.300 - 13 K N 121.259 - 14 G HA2 3.850 - 14 G HA3 3.660 - 14 G C 177.200 - 14 G CA 47.100 - 15 T HN 8.250 - 15 T HA 3.752 - 15 T C 176.400 - 15 T CA 67.100 - 15 T CB 69.000 - 15 T N 119.859 - 16 Q HN 7.570 - 16 Q HA 4.532 - 16 Q C 179.000 - 16 Q CA 56.200 - 16 Q CB 26.600 - 16 Q CG 32.100 - 16 Q N 117.459 - 17 A HN 9.110 - 17 A HA 3.872 - 17 A C 178.800 - 17 A CA 55.100 - 17 A CB 19.000 - 17 A N 124.159 - 18 Q HN 7.180 - 18 Q HA 3.942 - 18 Q C 178.100 - 18 Q CA 58.900 - 18 Q CB 27.900 - 18 Q CG 33.200 - 18 Q N 114.359 - 19 F HN 6.720 - 19 F HA 4.412 - 19 F C 176.900 - 19 F CA 59.100 - 19 F CB 38.100 - 19 F N 118.159 - 20 I HN 7.920 - 20 I HA 3.592 - 20 I C 177.500 - 20 I CA 66.000 - 20 I CB 38.100 - 20 I N 121.459 - 21 M HN 8.420 - 21 M HA 4.012 - 21 M C 178.000 - 21 M CA 59.400 - 21 M CB 33.000 - 21 M CG 36.300 - 21 M N 120.459 - 27 P HA 4.402 - 27 P C 176.000 - 27 P CA 62.700 - 27 P CB 32.300 - 27 P CG 28.500 - 28 Q HN 8.030 - 28 Q HA 4.582 - 28 Q C 174.600 - 28 Q CA 55.400 - 28 Q CB 29.600 - 28 Q CG 32.900 - 28 Q N 121.559 - 29 I HN 9.640 - 29 I HA 4.282 - 29 I C 173.800 - 29 I CA 59.300 - 29 I CB 35.800 - 29 I N 132.259 - 30 S HN 8.710 - 30 S HA 5.882 - 30 S C 176.400 - 30 S CA 54.300 - 30 S CB 62.800 - 30 S N 121.659 - 31 T HN 7.850 - 31 T HA 3.732 - 31 T C 177.700 - 31 T CA 65.500 - 31 T CB 62.500 - 31 T N 118.759 - 32 G HN 9.760 - 32 G HA2 3.900 - 32 G HA3 3.900 - 32 G C 174.200 - 32 G CA 47.800 - 32 G N 111.659 - 33 D HN 6.810 - 33 D HA 4.382 - 33 D C 178.100 - 33 D CA 57.500 - 33 D CB 40.000 - 33 D N 112.659 - 34 M HN 8.270 - 34 M HA 4.112 - 34 M C 179.700 - 34 M CA 59.600 - 34 M CB 34.700 - 34 M CG 31.600 - 34 M N 119.959 - 35 L HN 8.580 - 35 L HA 3.902 - 35 L C 178.700 - 35 L CA 57.900 - 35 L CB 41.000 - 35 L CG 26.800 - 35 L N 122.259 - 36 R HN 8.560 - 36 R HA 3.832 - 36 R C 179.800 - 36 R CA 61.200 - 36 R CB 30.700 - 36 R CG 30.300 - 36 R N 119.459 - 37 A HN 8.110 - 37 A HA 4.202 - 37 A CA 54.900 - 37 A CB 17.500 - 37 A N 122.859 - 38 A HN 7.790 - 38 A HA 4.262 - 38 A C 178.800 - 38 A CA 54.800 - 38 A CB 17.100 - 38 A N 123.459 - 39 V HN 8.190 - 39 V HA 3.422 - 39 V C 179.200 - 39 V CA 66.800 - 39 V CB 31.900 - 39 V N 119.859 - 40 K HN 7.860 - 40 K HA 4.072 - 40 K C 178.000 - 40 K CA 58.800 - 40 K CB 32.300 - 40 K CG 24.800 - 40 K N 120.859 - 41 S HN 7.980 - 41 S HA 4.362 - 41 S C 175.700 - 41 S CA 59.800 - 41 S CB 64.100 - 41 S N 113.059 - 42 G HN 7.750 - 42 G HA2 4.050 - 42 G HA3 3.850 - 42 G C 174.500 - 42 G CA 46.100 - 42 G N 110.159 - 43 S HN 7.610 - 43 S HA 4.452 - 43 S C 174.300 - 43 S CA 57.300 - 43 S CB 65.300 - 43 S N 114.559 - 44 E HN 8.930 - 44 E HA 4.032 - 44 E C 179.200 - 44 E CA 60.000 - 44 E CB 28.900 - 44 E CG 36.100 - 44 E N 122.159 - 45 L HN 8.140 - 45 L HA 4.102 - 45 L C 178.600 - 45 L CA 58.300 - 45 L CB 41.400 - 45 L CG 27.700 - 45 L N 120.459 - 46 G HN 7.780 - 46 G HA2 3.570 - 46 G HA3 3.280 - 46 G C 175.200 - 46 G CA 46.700 - 46 G N 107.359 - 47 K HN 8.260 - 47 K HA 3.992 - 47 K C 179.400 - 47 K CA 59.600 - 47 K CB 32.300 - 47 K CG 25.500 - 47 K N 121.359 - 48 Q HN 7.630 - 48 Q HA 4.222 - 48 Q C 178.000 - 48 Q CA 57.600 - 48 Q CB 29.200 - 48 Q CG 34.200 - 48 Q N 117.459 - 49 A HN 8.170 - 49 A HA 4.172 - 49 A C 178.600 - 49 A CA 53.900 - 49 A CB 19.600 - 49 A N 119.859 - 50 K HN 7.930 - 50 K HA 3.782 - 50 K C 177.300 - 50 K CA 61.000 - 50 K CB 32.700 - 50 K CG 23.900 - 50 K N 118.459 - 51 D HN 8.120 - 51 D HA 4.412 - 51 D C 178.700 - 51 D CA 57.300 - 51 D CB 40.000 - 51 D N 116.559 - 52 I HN 7.230 - 52 I HA 3.792 - 52 I C 177.800 - 52 I CA 64.200 - 52 I CB 38.500 - 52 I N 121.359 - 53 M HN 8.260 - 53 M HA 4.272 - 53 M C 181.500 - 53 M CA 59.500 - 53 M CB 34.400 - 53 M CG 31.300 - 53 M N 118.659 - 54 D HN 8.470 - 54 D HA 4.432 - 54 D C 176.700 - 54 D CA 57.000 - 54 D CB 40.100 - 54 D N 120.659 - 55 A HN 7.180 - 55 A HA 4.452 - 55 A C 177.400 - 55 A CA 51.900 - 55 A CB 19.100 - 55 A N 119.559 - 56 G HN 7.970 - 56 G HA2 3.980 - 56 G HA3 3.740 - 56 G C 173.400 - 56 G CA 45.700 - 56 G N 106.459 - 57 K HN 7.240 - 57 K HA 4.522 - 57 K C 175.500 - 57 K CA 54.400 - 57 K CB 35.000 - 57 K CG 25.000 - 57 K N 118.159 - 58 L HN 8.950 - 58 L HA 4.322 - 58 L C 176.700 - 58 L CA 55.100 - 58 L CB 41.300 - 58 L CG 26.400 - 58 L N 120.859 - 59 V HN 8.820 - 59 V HA 3.852 - 59 V C 173.700 - 59 V CA 63.600 - 59 V CB 31.500 - 59 V N 121.959 - 60 T HN 7.200 - 60 T HA 4.092 - 60 T C 174.600 - 60 T CA 63.200 - 60 T CB 69.900 - 60 T N 118.859 - 61 D HN 8.850 - 61 D HA 4.322 - 61 D C 177.700 - 61 D CA 59.100 - 61 D CB 41.200 - 61 D N 126.259 - 62 E HN 9.320 - 62 E HA 3.922 - 62 E C 178.900 - 62 E CA 60.600 - 62 E CB 29.100 - 62 E CG 36.400 - 62 E N 116.859 - 63 L HN 6.950 - 63 L HA 4.142 - 63 L C 178.700 - 63 L CA 57.300 - 63 L CB 42.000 - 63 L CG 27.100 - 63 L N 117.459 - 64 V HN 7.090 - 64 V HA 3.522 - 64 V C 177.400 - 64 V CA 65.700 - 64 V CB 31.900 - 64 V N 115.859 - 65 I HN 8.830 - 65 I HA 3.472 - 65 I C 176.800 - 65 I CA 66.400 - 65 I CB 38.700 - 65 I N 120.459 - 66 A HN 7.130 - 66 A HA 4.022 - 66 A C 177.900 - 66 A CA 55.300 - 66 A CB 17.800 - 66 A N 119.759 - 67 L HN 7.140 - 67 L HA 4.002 - 67 L C 179.400 - 67 L CA 57.500 - 67 L CB 42.600 - 67 L CG 26.000 - 67 L N 118.459 - 68 V HN 7.820 - 68 V HA 2.992 - 68 V C 176.800 - 68 V CA 67.300 - 68 V CB 31.100 - 68 V N 119.459 - 69 K HN 8.330 - 69 K HA 3.582 - 69 K C 179.000 - 69 K CA 60.800 - 69 K CB 32.300 - 69 K CG 26.300 - 69 K N 118.359 - 70 E HN 7.330 - 70 E HA 4.002 - 70 E C 178.300 - 70 E CA 58.700 - 70 E CB 29.600 - 70 E CG 32.800 - 70 E N 116.659 - 71 R HN 7.420 - 71 R HA 4.312 - 71 R C 179.400 - 71 R CA 57.300 - 71 R CB 29.000 - 71 R CG 28.300 - 71 R N 120.459 - 81 F HN 7.490 - 81 F HA 4.752 - 81 F C 172.300 - 81 F CA 57.100 - 81 F CB 39.900 - 81 F N 109.559 - 82 L HN 8.710 - 82 L HA 5.212 - 82 L C 174.300 - 82 L CA 53.000 - 82 L CB 44.600 - 82 L CG 27.200 - 82 L N 122.059 - 83 L HN 9.640 - 83 L HA 4.962 - 83 L C 173.900 - 83 L CA 54.800 - 83 L CB 41.900 - 83 L CG 26.100 - 83 L N 128.059 - 84 D HN 8.670 - 84 D HA 4.852 - 84 D C 176.400 - 84 D CA 52.400 - 84 D CB 42.000 - 84 D N 124.059 - 85 G HN 7.890 - 85 G HA2 4.670 - 85 G HA3 3.730 - 85 G C 172.700 - 85 G CA 45.800 - 85 G N 109.859 - 86 F HN 7.330 - 86 F HA 4.472 - 86 F CA 54.700 - 86 F CB 43.800 - 86 F N 118.959 - 87 P HA 3.932 - 87 P C 173.700 - 87 P CA 67.300 - 87 P CB 31.800 - 88 R HN 7.930 - 88 R HA 4.452 - 88 R C 174.200 - 88 R CA 53.900 - 88 R CB 34.700 - 88 R CG 29.000 - 88 R N 119.659 - 89 T HN 7.040 - 89 T HA 4.742 - 89 T C 174.300 - 89 T CA 58.100 - 89 T CB 73.200 - 89 T N 107.759 - 90 I HN 9.700 - 90 I HA 3.802 - 90 I CA 66.100 - 90 I CB 34.800 - 90 I N 123.959 - 91 P HA 4.422 - 91 P C 180.700 - 91 P CA 66.400 - 91 P CB 28.600 - 91 P CG 28.600 - 92 Q HN 7.160 - 92 Q HA 3.802 - 92 Q C 175.900 - 92 Q CA 59.600 - 92 Q CB 28.100 - 92 Q CG 34.000 - 92 Q N 115.759 - 93 A HN 7.500 - 93 A HA 3.932 - 93 A C 181.600 - 93 A CA 55.300 - 93 A CB 19.000 - 93 A N 124.259 - 94 D HN 9.120 - 94 D HA 4.542 - 94 D C 178.900 - 94 D CA 57.000 - 94 D CB 39.800 - 94 D N 121.159 - 95 A HN 7.920 - 95 A HA 4.282 - 95 A C 181.500 - 95 A CA 54.800 - 95 A CB 18.500 - 95 A N 122.559 - 96 M HN 7.490 - 96 M HA 4.412 - 96 M C 178.800 - 96 M CA 59.400 - 96 M CB 33.200 - 96 M CG 30.600 - 96 M N 117.559 - 97 K HN 7.440 - 97 K HA 4.062 - 97 K C 180.000 - 97 K CA 59.300 - 97 K CB 31.400 - 97 K CG 24.900 - 97 K N 118.659 - 98 E HN 7.420 - 98 E HA 4.052 - 98 E C 177.500 - 98 E CA 59.000 - 98 E CB 29.500 - 98 E CG 36.100 - 98 E N 119.759 - 99 A HN 7.280 - 99 A HA 4.462 - 99 A C 177.200 - 99 A CA 51.700 - 99 A CB 18.900 - 99 A N 118.559 - 100 G HN 7.870 - 100 G HA2 4.040 - 100 G HA3 4.040 - 100 G C 174.600 - 100 G CA 46.100 - 100 G N 108.159 - 101 I HN 8.060 - 101 I HA 4.082 - 101 I C 173.700 - 101 I CA 60.500 - 101 I CB 36.800 - 101 I N 121.659 - 102 N HN 7.990 - 102 N HA 4.872 - 102 N C 174.200 - 102 N CA 52.500 - 102 N CB 39.700 - 102 N N 125.359 - 103 V HN 8.810 - 103 V HA 4.362 - 103 V C 180.500 - 103 V CA 59.900 - 103 V CB 34.100 - 103 V N 113.659 - 104 D HN 8.540 - 104 D HA 4.572 - 104 D C 175.700 - 104 D CA 56.900 - 104 D CB 43.900 - 104 D N 123.559 - 105 Y HN 7.510 - 105 Y HA 5.182 - 105 Y C 173.900 - 105 Y CA 57.300 - 105 Y CB 44.800 - 105 Y N 115.359 - 106 V HN 8.730 - 106 V HA 4.372 - 106 V C 173.100 - 106 V CA 62.100 - 106 V CB 32.900 - 106 V N 123.559 - 107 L HN 8.520 - 107 L HA 5.062 - 107 L C 173.800 - 107 L CA 51.800 - 107 L CB 43.200 - 107 L CG 29.200 - 107 L N 125.459 - 108 E HN 8.630 - 108 E HA 4.992 - 108 E C 175.000 - 108 E CA 53.700 - 108 E CB 31.300 - 108 E CG 35.100 - 108 E N 125.659 - 109 F HN 9.260 - 109 F HA 4.642 - 109 F C 174.300 - 109 F CA 56.500 - 109 F CB 39.600 - 109 F N 128.659 - 110 D HN 8.830 - 110 D HA 4.892 - 110 D C 175.700 - 110 D CA 54.600 - 110 D CB 42.700 - 110 D N 125.859 - 111 V HN 7.510 - 111 V HA 4.422 - 111 V CA 59.200 - 111 V CB 36.500 - 111 V N 125.259 - 112 P HA 4.672 - 112 P C 172.300 - 112 P CA 62.700 - 112 P CB 32.800 - 112 P CG 27.100 - 113 D HN 8.660 - 113 D HA 4.212 - 113 D C 178.200 - 113 D CA 57.400 - 113 D CB 40.700 - 113 D N 122.059 - 114 E HN 9.080 - 114 E HA 4.032 - 114 E C 178.000 - 114 E CA 59.500 - 114 E CB 28.700 - 114 E CG 36.300 - 114 E N 115.459 - 115 L HN 7.140 - 115 L HA 4.452 - 115 L C 178.600 - 115 L CA 56.000 - 115 L CB 42.400 - 115 L CG 27.600 - 115 L N 118.659 - 116 I HN 7.350 - 116 I HA 3.332 - 116 I C 177.500 - 116 I CA 65.100 - 116 I CB 36.900 - 116 I N 119.959 - 117 V HN 8.020 - 117 V HA 3.452 - 117 V C 177.400 - 117 V CA 68.000 - 117 V CB 31.200 - 117 V N 118.759 - 118 D HN 7.730 - 118 D HA 4.582 - 118 D C 180.400 - 118 D CA 57.000 - 118 D CB 41.400 - 118 D N 117.059 - 119 R HN 8.050 - 119 R HA 4.252 - 119 R C 175.100 - 119 R CA 59.900 - 119 R CB 31.100 - 119 R CG 27.400 - 119 R N 119.459 - 120 I HN 8.160 - 120 I HA 3.892 - 120 I C 177.900 - 120 I CA 63.800 - 120 I CB 37.100 - 120 I N 117.259 - 121 V HN 8.320 - 121 V HA 4.122 - 121 V C 177.900 - 121 V CA 65.200 - 121 V CB 31.500 - 121 V N 116.659 - 122 G HN 7.220 - 122 G HA2 3.990 - 122 G HA3 2.850 - 122 G C 172.300 - 122 G CA 44.700 - 122 G N 104.959 - 123 R HN 7.650 - 123 R HA 4.812 - 123 R C 177.900 - 123 R CA 57.700 - 123 R CB 31.100 - 123 R CG 25.900 - 123 R N 122.359 - 124 R HN 8.380 - 124 R HA 5.112 - 124 R C 174.600 - 124 R CA 53.000 - 124 R CB 35.000 - 124 R CG 26.300 - 124 R N 129.259 - 125 V HN 9.280 - 125 V HA 5.522 - 125 V C 174.700 - 125 V CA 59.100 - 125 V CB 36.000 - 125 V N 116.859 - 126 H HN 9.110 - 126 H HA 5.032 - 126 H C 174.000 - 126 H CA 55.200 - 126 H CB 31.400 - 126 H N 125.959 - 127 A HN 8.970 - 127 A HA 4.772 - 127 A CA 56.300 - 127 A CB 15.900 - 127 A N 129.659 - 128 P HA 4.162 - 128 P C 177.200 - 128 P CA 65.900 - 128 P CB 31.600 - 128 P CG 28.200 - 129 S HN 6.750 - 129 S HA 4.602 - 129 S C 176.500 - 129 S CA 58.900 - 129 S CB 65.100 - 129 S N 107.959 - 130 G HN 8.490 - 130 G HA2 4.250 - 130 G HA3 3.490 - 130 G C 174.400 - 130 G CA 45.300 - 130 G N 113.259 - 131 R HN 8.400 - 131 R HA 4.002 - 131 R C 175.300 - 131 R CA 59.200 - 131 R CB 32.600 - 131 R CG 29.900 - 131 R N 122.259 - 132 V HN 7.980 - 132 V HA 4.782 - 132 V C 175.200 - 132 V CA 61.200 - 132 V CB 34.800 - 132 V N 119.359 - 133 Y HN 9.270 - 133 Y HA 4.892 - 133 Y C 175.600 - 133 Y CA 56.100 - 133 Y CB 42.800 - 133 Y N 125.559 - 134 H HN 8.440 - 134 H HA 5.172 - 134 H C 177.300 - 134 H CA 57.500 - 134 H CB 33.700 - 134 H N 122.559 - 135 V HN 7.940 - 135 V HA 3.802 - 135 V C 175.000 - 135 V CA 65.600 - 135 V CB 31.500 - 135 V N 120.559 - 136 K HN 9.510 - 136 K HA 4.612 - 136 K C 178.300 - 136 K CA 57.200 - 136 K CB 35.600 - 136 K CG 25.000 - 136 K N 120.359 - 137 F HN 9.050 - 137 F HA 4.782 - 137 F C 176.400 - 137 F CA 57.800 - 137 F CB 40.100 - 137 F N 118.359 - 138 N HN 7.980 - 138 N HA 5.112 - 138 N CA 52.300 - 138 N CB 37.300 - 138 N N 113.559 - 140 P HA 4.632 - 140 P C 176.600 - 140 P CA 62.000 - 140 P CB 32.000 - 140 P CG 27.300 - 141 K HN 10.090 - 141 K HA 3.912 - 141 K C 177.300 - 141 K CA 59.300 - 141 K CB 32.600 - 141 K CG 25.400 - 141 K N 124.259 - 142 V HN 8.780 - 142 V HA 3.952 - 142 V C 174.200 - 142 V CA 61.300 - 142 V CB 33.100 - 142 V N 120.959 - 143 E HN 8.100 - 143 E HA 3.772 - 143 E C 177.300 - 143 E CA 58.500 - 143 E CB 29.800 - 143 E CG 35.700 - 143 E N 125.939 - 144 G HN 8.710 - 144 G HA2 4.070 - 144 G HA3 3.470 - 144 G C 173.700 - 144 G CA 45.600 - 144 G N 111.859 - 145 K HN 7.950 - 145 K HA 4.902 - 145 K C 175.300 - 145 K CA 53.700 - 145 K CB 36.000 - 145 K CG 24.700 - 145 K N 119.859 - 146 D HN 9.010 - 146 D HA 4.052 - 146 D C 177.200 - 146 D CA 54.200 - 146 D CB 43.700 - 146 D N 120.259 - 147 D HN 7.910 - 147 D HA 4.292 - 147 D C 176.400 - 147 D CA 57.300 - 147 D CB 40.800 - 147 D N 127.359 - 148 V HN 6.330 - 148 V HA 3.802 - 148 V C 177.500 - 148 V CA 65.200 - 148 V CB 32.800 - 148 V N 115.559 - 149 T HN 7.490 - 149 T HA 4.412 - 149 T C 176.600 - 149 T CA 62.300 - 149 T CB 73.000 - 149 T N 105.959 - 150 G HN 7.820 - 150 G HA2 4.130 - 150 G HA3 3.670 - 150 G C 173.500 - 150 G CA 45.900 - 150 G N 111.359 - 151 E HN 7.610 - 151 E HA 4.272 - 151 E C 176.000 - 151 E CA 55.800 - 151 E CB 31.200 - 151 E CG 36.900 - 151 E N 119.059 - 152 E HN 8.650 - 152 E HA 4.602 - 152 E C 177.900 - 152 E CA 57.600 - 152 E CB 30.300 - 152 E CG 36.300 - 152 E N 120.159 - 153 L HN 7.900 - 153 L HA 4.772 - 153 L C 177.000 - 153 L CA 53.300 - 153 L CB 43.000 - 153 L CG 26.700 - 153 L N 121.359 - 154 T HN 9.310 - 154 T HA 4.862 - 154 T C 173.600 - 154 T CA 59.900 - 154 T CB 72.000 - 154 T N 114.059 - 155 T HN 8.270 - 155 T HA 4.802 - 155 T C 175.700 - 155 T CA 60.300 - 155 T CB 70.400 - 155 T N 113.759 - 156 R HN 9.730 - 156 R HA 4.322 - 156 R C 176.600 - 156 R CA 56.600 - 156 R CB 30.700 - 156 R CG 36.200 - 156 R N 126.759 - 157 K HN 8.550 - 157 K HA 4.072 - 157 K C 177.500 - 157 K CA 58.800 - 157 K CB 32.100 - 157 K CG 24.900 - 157 K N 122.259 - 158 D HN 8.680 - 158 D HA 4.642 - 158 D C 175.600 - 158 D CA 53.600 - 158 D CB 38.600 - 158 D N 113.359 - 159 D HN 7.300 - 159 D HA 4.772 - 159 D C 175.200 - 159 D CA 53.800 - 159 D CB 39.400 - 159 D N 122.159 - 160 Q HN 7.060 - 160 Q HA 4.432 - 160 Q C 177.200 - 160 Q CA 55.400 - 160 Q CB 30.000 - 160 Q CG 34.000 - 160 Q N 118.159 - 161 E HN 9.180 - 161 E HA 3.742 - 161 E C 177.400 - 161 E CA 61.300 - 161 E CB 29.400 - 161 E CG 36.100 - 161 E N 125.259 - 162 E HN 9.130 - 162 E HA 4.102 - 162 E C 178.800 - 162 E CA 59.900 - 162 E CB 29.200 - 162 E CG 36.400 - 162 E N 116.859 - 163 T HN 7.290 - 163 T HA 4.022 - 163 T C 176.600 - 163 T CA 65.900 - 163 T CB 67.900 - 163 T N 116.259 - 164 V HN 8.500 - 164 V HA 3.542 - 164 V C 177.700 - 164 V CA 67.000 - 164 V CB 31.200 - 164 V N 124.159 - 165 R HN 8.150 - 165 R HA 4.032 - 165 R C 179.500 - 165 R CA 60.700 - 165 R CB 29.200 - 165 R CG 26.800 - 165 R N 117.959 - 166 K HN 7.470 - 166 K HA 4.192 - 166 K C 179.300 - 166 K CA 59.800 - 166 K CB 32.300 - 166 K CG 25.300 - 166 K N 119.959 - 167 R HN 8.470 - 167 R HA 4.322 - 167 R C 175.400 - 167 R CA 59.700 - 167 R CB 30.500 - 167 R CG 30.600 - 167 R N 120.259 - 168 L HN 8.530 - 168 L HA 3.722 - 168 L C 178.100 - 168 L CA 57.900 - 168 L CB 41.700 - 168 L CG 26.700 - 168 L N 123.559 - 169 V HN 8.270 - 169 V HA 3.902 - 169 V C 173.700 - 169 V CB 29.800 - 169 V N 119.659 - 170 E HN 7.960 - 170 E HA 4.332 - 170 E C 178.100 - 170 E CA 59.300 - 170 E CB 29.400 - 170 E CG 35.900 - 170 E N 119.459 - 171 Y HN 8.240 - 171 Y HA 4.152 - 171 Y C 177.900 - 171 Y CA 61.400 - 171 Y CB 37.600 - 171 Y N 120.159 - 172 H HN 8.520 - 172 H HA 4.152 - 172 H C 176.200 - 172 H CA 60.200 - 172 H CB 33.700 - 172 H N 119.659 - 173 Q HN 8.040 - 173 Q HA 4.292 - 173 Q C 177.200 - 173 Q CA 58.300 - 173 Q CB 30.000 - 173 Q CG 33.900 - 173 Q N 115.959 - 174 M HN 8.570 - 174 M HA 4.702 - 174 M C 176.600 - 174 M CA 55.600 - 174 M CB 33.200 - 174 M CG 32.000 - 174 M N 113.159 - 175 T HN 7.830 - 175 T HA 4.442 - 175 T C 174.800 - 175 T CA 63.200 - 175 T CB 69.000 - 175 T N 117.259 - 176 A HN 7.800 - 176 A HA 4.772 - 176 A CA 56.300 - 176 A CB 16.700 - 176 A N 125.859 - 177 P HA 4.522 - 177 P C 177.900 - 177 P CA 65.900 - 177 P CB 31.800 - 177 P CG 28.400 - 178 L HN 8.660 - 178 L HA 4.152 - 178 L C 178.200 - 178 L CA 56.700 - 178 L CB 41.600 - 178 L CG 24.000 - 178 L N 117.659 - 179 I HN 8.090 - 179 I HA 4.072 - 179 I C 176.700 - 179 I CA 65.200 - 179 I CB 38.400 - 179 I N 123.459 - 180 G HN 7.710 - 180 G HA2 3.770 - 180 G HA3 3.770 - 180 G C 175.900 - 180 G CA 47.000 - 180 G N 109.459 - 181 Y HN 7.580 - 181 Y HA 3.962 - 181 Y C 178.800 - 181 Y CA 61.300 - 181 Y CB 40.000 - 181 Y N 123.259 - 182 Y HN 9.020 - 182 Y HA 4.602 - 182 Y C 180.100 - 182 Y CA 63.200 - 182 Y CB 38.000 - 182 Y N 117.059 - 183 S HN 8.290 - 183 S HA 3.812 - 183 S C 177.100 - 183 S CA 62.800 - 183 S CB 61.900 - 183 S N 119.959 - 184 K HN 7.680 - 184 K HA 4.182 - 184 K C 181.300 - 184 K CA 59.800 - 184 K CB 32.300 - 184 K CG 24.800 - 184 K N 123.559 - 185 E HN 8.620 - 185 E HA 4.072 - 185 E C 178.700 - 185 E CA 58.800 - 185 E CB 30.000 - 185 E CG 35.700 - 185 E N 121.159 - 186 A HN 8.280 - 186 A HA 4.602 - 186 A C 181.800 - 186 A CA 54.400 - 186 A CB 19.100 - 186 A N 122.959 - 187 E HN 8.100 - 187 E HA 4.082 - 187 E C 178.000 - 187 E CA 59.200 - 187 E CB 29.500 - 187 E CG 36.400 - 187 E N 122.859 - 188 A HN 7.440 - 188 A HA 4.352 - 188 A C 177.500 - 188 A CA 52.400 - 188 A CB 18.900 - 188 A N 119.059 - 189 G HN 7.860 - 189 G HA2 4.170 - 189 G HA3 3.860 - 189 G C 177.500 - 189 G CA 45.100 - 189 G N 105.559 - 190 N HN 8.160 - 190 N HA 4.772 - 190 N C 174.400 - 190 N CA 54.000 - 190 N CB 39.200 - 190 N N 117.159 - 191 T HN 7.480 - 191 T HA 4.362 - 191 T CA 61.000 - 191 T CB 68.300 - 191 T N 113.059 - 192 K HN 7.790 - 192 K HA 4.692 - 192 K C 173.800 - 192 K CA 55.900 - 192 K CB 33.700 - 192 K CG 25.300 - 192 K N 123.459 - 193 Y HN 8.620 - 193 Y HA 5.462 - 193 Y C 175.200 - 193 Y CA 56.400 - 193 Y CB 43.400 - 193 Y N 125.959 - 194 A HN 8.530 - 194 A HA 4.732 - 194 A C 173.300 - 194 A CA 51.600 - 194 A CB 22.700 - 194 A N 131.659 - 195 K HN 8.380 - 195 K HA 5.052 - 195 K C 175.500 - 195 K CA 55.100 - 195 K CB 34.700 - 195 K CG 24.900 - 195 K N 122.659 - 196 V HN 9.260 - 196 V HA 4.282 - 196 V C 174.000 - 196 V CA 59.800 - 196 V CB 34.400 - 196 V N 125.559 - 197 D HN 8.740 - 197 D HA 4.752 - 197 D C 176.200 - 197 D CA 53.100 - 197 D CB 39.600 - 197 D N 124.359 - 198 G HN 8.380 - 198 G HA2 4.340 - 198 G HA3 3.320 - 198 G C 175.500 - 198 G CA 45.800 - 198 G N 112.259 - 199 T HN 8.770 - 199 T HA 3.892 - 199 T C 174.900 - 199 T CA 63.300 - 199 T CB 69.000 - 199 T N 112.359 - 200 K HN 6.380 - 200 K HA 4.772 - 200 K CA 55.700 - 200 K CB 31.500 - 200 K N 122.859 - 201 P HA 4.592 - 201 P C 176.900 - 201 P CA 63.000 - 201 P CB 32.700 - 201 P CG 28.300 - 202 V HN 8.200 - 202 V HA 3.312 - 202 V C 178.100 - 202 V CA 67.700 - 202 V CB 32.000 - 202 V N 122.959 - 203 A HN 8.840 - 203 A HA 3.912 - 203 A C 180.300 - 203 A CA 54.800 - 203 A CB 18.600 - 203 A N 118.559 - 204 E HN 7.370 - 204 E HA 4.182 - 204 E C 178.400 - 204 E CA 58.600 - 204 E CB 30.400 - 204 E CG 36.800 - 204 E N 118.659 - 205 V HN 7.940 - 205 V HA 3.712 - 205 V C 177.900 - 205 V CA 66.500 - 205 V CB 32.000 - 205 V N 122.059 - 206 R HN 7.750 - 206 R HA 3.792 - 206 R C 178.100 - 206 R CA 58.300 - 206 R CB 30.100 - 206 R CG 26.000 - 206 R N 118.859 - 207 A HN 7.220 - 207 A HA 4.122 - 207 A C 180.800 - 207 A CA 55.000 - 207 A CB 17.900 - 207 A N 120.659 - 208 D HN 8.050 - 208 D HA 4.422 - 208 D C 179.800 - 208 D CA 57.400 - 208 D CB 39.300 - 208 D N 121.459 - 209 L HN 8.330 - 209 L HA 4.222 - 209 L C 178.000 - 209 L CA 58.300 - 209 L CB 41.900 - 209 L CG 27.000 - 209 L N 121.259 - 210 E HN 7.870 - 210 E HA 4.232 - 210 E C 179.500 - 210 E CA 59.300 - 210 E CB 29.700 - 210 E CG 37.400 - 210 E N 121.859 - -S2 -1 0.897948205886 M -2 0.899155021774 R -3 0.904472163156 I -4 0.903080910749 I -5 0.893356233549 L -6 0.868851502818 L -7 0.840291426984 G -8 0.841237649543 A -9 0.861254348737 P -11 0.819778766695 A -12 0.776587498067 G -13 0.792063197165 K -14 0.837602718783 G -15 0.886760842231 T -16 0.886578284697 Q -17 0.877169238633 A -18 0.87342160068 Q -19 0.873493470385 F -20 0.88327821755 I -21 0.888101080767 M -27 0.665762997283 P -28 0.769788835576 Q -29 0.876211464657 I -30 0.910566612169 S -31 0.913424860382 T -32 0.903645300026 G -33 0.904567044719 D -34 0.903410030913 M -35 0.899894845364 L -36 0.888266932464 R -37 0.876377534792 A -38 0.870226634134 A -39 0.866720183898 V -40 0.818512473155 K -41 0.733036276614 S -42 0.711838549127 G -43 0.739276744917 S -44 0.825296024002 E -45 0.849185674222 L -46 0.85634944961 G -47 0.844909232292 K -48 0.843509947095 Q -49 0.853104074669 A -50 0.874582521214 K -51 0.897330789142 D -52 0.902092453299 I -53 0.900549536149 M -54 0.860754601082 D -55 0.816972300061 A -56 0.75548616025 G -57 0.752895259085 K -58 0.748350486964 L -59 0.805286731299 V -60 0.84157673193 T -61 0.900975151461 D -62 0.908262719521 E -63 0.904597458686 L -64 0.89894253731 V -65 0.896352535831 I -66 0.896531266927 A -67 0.901155458427 L -68 0.910318345557 V -69 0.910626223158 K -70 0.889806292654 E -71 0.857332374554 R -81 0.90453788365 F -82 0.904513669414 L -83 0.88392260102 L -84 0.847861132071 D -85 0.839787384594 G -86 0.84884718981 F -87 0.877783761725 P -88 0.891999656634 R -89 0.906594035162 T -90 0.916141578143 I -91 0.914124356208 P -92 0.91034281605 Q -93 0.903804562048 A -94 0.899017294415 D -95 0.890246255562 A -96 0.886713006124 M -97 0.882429458281 K -98 0.852489054648 E -99 0.804991848224 A -100 0.744545317356 G -101 0.758497866104 I -102 0.794902298256 N -103 0.873036665277 V -104 0.882754243349 D -105 0.893951309683 Y -106 0.890937397749 V -107 0.896135463226 L -108 0.878952340813 E -109 0.864319555899 F -110 0.858066828487 D -111 0.874507342294 V -112 0.892942815913 P -113 0.898106264581 D -114 0.890861546471 E -115 0.887351307229 L -116 0.900934643385 I -117 0.911896428601 V -118 0.910565282706 D -119 0.875957215011 R -120 0.860430192173 I -121 0.849425468183 V -122 0.869435007945 G -123 0.887141090417 R -124 0.905438967135 R -125 0.910087657461 V -126 0.885550653571 H -127 0.870833654481 A -128 0.837023156469 P -129 0.821835450003 S -130 0.8022772162 G -131 0.814584236257 R -132 0.835271070517 V -133 0.854789645657 Y -134 0.864713609552 H -135 0.845407210198 V -136 0.830131319656 K -137 0.805282360959 F -138 0.808116889266 N -140 0.830878879735 P -141 0.84084319575 K -142 0.824624758889 V -143 0.823552153399 E -144 0.822303364854 G -145 0.858023280832 K -146 0.882028549859 D -147 0.896097410772 D -148 0.866867516928 V -149 0.797085645307 T -150 0.736189566037 G -151 0.715543161675 E -152 0.754937129671 E -153 0.803901392963 L -154 0.818445867696 T -155 0.782241210664 T -156 0.737135509852 R -157 0.71140779903 K -158 0.701735640464 D -159 0.744839044336 D -160 0.804640800943 Q -161 0.88347528771 E -162 0.907638009161 E -163 0.914458777861 T -164 0.911618802459 V -165 0.903122614404 R -166 0.881150631782 K -167 0.857209019801 R -168 0.850560987543 L -169 0.857098536589 V -170 0.876597398446 E -171 0.881014826365 Y -172 0.869195073482 H -173 0.81165388473 Q -174 0.792246678936 M -175 0.793435972229 T -176 0.831996857173 A -177 0.820009621127 P -178 0.801709933557 L -179 0.804809854081 I -180 0.844280933946 G -181 0.891653404552 Y -182 0.914908130831 Y -183 0.914745502611 S -184 0.903080511211 K -185 0.89008752094 E -186 0.872882392605 A -187 0.849300216471 E -188 0.800404992932 A -189 0.769224188698 G -190 0.75169748037 N -191 0.784386759565 T -192 0.826805507572 K -193 0.873002468096 Y -194 0.889532023862 A -195 0.868075127248 K -196 0.837065681836 V -197 0.785305691947 D -198 0.77737898348 G -199 0.764522226448 T -200 0.802011171374 K -201 0.829214717109 P -202 0.880380276247 V -203 0.893230880431 A -204 0.892620945368 E -205 0.888472416498 V -206 0.896226864753 R -207 0.898554143109 A -208 0.896093273698 D -209 0.871743763595 L -210 0.86281967709 E - -pH -6.80 diff --git a/train_model/shifts/4202.tab b/train_model/shifts/4202.tab deleted file mode 100644 index 14799f4..0000000 --- a/train_model/shifts/4202.tab +++ /dev/null @@ -1,1067 +0,0 @@ -REMARK 77 E N 121.400 50.983 31.699 -REMARK 77 E HN 8.300 50.983 31.699 -REMARK 77 E C 177.200 50.983 31.699 -REMARK 77 E CA 58.700 50.983 31.699 -REMARK 77 E HA 3.950 50.983 31.699 -REMARK 77 E CB 29.700 50.983 31.699 -REMARK 77 E CG 36.200 50.983 31.699 -REMARK 128 K N 119.200 52.433 31.699 -REMARK 128 K HN 7.280 52.433 31.699 -REMARK 128 K C 177.500 52.433 31.699 -REMARK 128 K CA 54.500 52.433 31.699 -REMARK 128 K HA 4.560 52.433 31.699 -REMARK 128 K CB 31.700 52.433 31.699 -REMARK 128 K CG 24.200 52.433 31.699 -REMARK 129 G N 108.800 55.883 31.699 -REMARK 129 G HN 8.540 55.883 31.699 -REMARK 129 G C 175.300 55.883 31.699 -REMARK 129 G CA 45.800 55.883 31.699 -REMARK 129 G HA2 3.750 55.883 31.699 -REMARK 129 G HA3 4.060 55.883 31.699 -REMARK 130 G N 108.100 57.650 31.699 -REMARK 130 G HN 8.880 57.650 31.699 -REMARK 130 G C 173.500 57.650 31.699 -REMARK 130 G CA 45.800 57.650 31.699 -REMARK 130 G HA2 3.760 57.650 31.699 -REMARK 130 G HA3 4.000 57.650 31.699 -REMARK 131 N N 113.100 56.443 31.699 -REMARK 131 N HN 7.140 56.443 31.699 -REMARK 131 N C 175.500 56.443 31.699 -REMARK 131 N CA 50.700 56.443 31.699 -REMARK 131 N HA 4.830 56.443 31.699 -REMARK 131 N CB 40.400 56.443 31.699 -REMARK 132 E C 174.800 54.687 31.699 -REMARK 132 E CA 59.300 54.687 31.699 -REMARK 132 E HA 4.060 54.687 31.699 -REMARK 132 E CB 29.100 54.687 31.699 -REMARK 132 E CG 36.000 54.687 31.699 -REMARK 133 Q N 118.400 51.067 31.699 -REMARK 133 Q HN 8.700 51.067 31.699 -REMARK 133 Q C 179.300 51.067 31.699 -REMARK 133 Q CA 58.100 51.067 31.699 -REMARK 133 Q HA 4.010 51.067 31.699 -REMARK 133 Q CB 28.100 51.067 31.699 -REMARK 133 Q CG 34.000 51.067 31.699 - -DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEE -DATA SEQUENCE EDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE -DATA SEQUENCE DSVISLSGDH SIIGRTLVVH EKADDLGKGG NEQSTKTGNA GSRLAcGVIG -DATA SEQUENCE IAQ - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 A C 174.000 - 1 A CA 52.300 - 1 A HA 4.250 - 1 A CB 20.300 - 2 T N 116.500 - 2 T HN 8.550 - 2 T C 172.400 - 2 T CA 62.500 - 2 T HA 4.450 - 2 T CB 70.100 - 3 K N 126.300 - 3 K HN 8.730 - 3 K C 174.500 - 3 K CA 55.000 - 3 K HA 5.380 - 3 K CB 36.300 - 3 K CG 25.400 - 4 A N 123.500 - 4 A HN 9.180 - 4 A C 175.300 - 4 A CA 50.800 - 4 A HA 5.320 - 4 A CB 23.700 - 5 V N 121.300 - 5 V HN 9.490 - 5 V C 173.100 - 5 V CA 60.400 - 5 V HA 5.350 - 5 V CB 36.200 - 6 A N 129.600 - 6 A HN 9.450 - 6 A C 174.500 - 6 A CA 51.000 - 6 A HA 4.890 - 6 A CB 23.200 - 7 V N 125.900 - 7 V HN 9.300 - 7 V C 175.700 - 7 V CA 62.000 - 7 V HA 4.340 - 7 V CB 31.700 - 8 L N 126.700 - 8 L HN 8.780 - 8 L C 176.100 - 8 L CA 54.300 - 8 L HA 4.300 - 8 L CB 42.700 - 8 L CG 26.100 - 9 K N 121.900 - 9 K HN 8.520 - 9 K C 175.200 - 9 K CA 55.300 - 9 K HA 4.900 - 9 K CB 35.600 - 9 K CG 23.800 - 10 G N 112.000 - 10 G HN 8.860 - 10 G C 173.300 - 10 G CA 45.700 - 10 G HA2 4.260 - 10 G HA3 4.880 - 11 D N 121.900 - 11 D HN 8.620 - 11 D C 176.500 - 11 D CA 54.100 - 11 D HA 4.820 - 11 D CB 40.500 - 12 G N 110.700 - 12 G HN 8.010 - 12 G C 173.600 - 12 G CA 44.400 - 12 G HA2 4.300 - 12 G HA3 4.200 - 13 P C 176.700 - 13 P CA 63.600 - 13 P HA 4.510 - 13 P CB 32.600 - 13 P CG 26.000 - 14 V N 121.300 - 14 V HN 7.470 - 14 V C 176.000 - 14 V CA 63.000 - 14 V HA 4.510 - 14 V CB 30.300 - 15 Q N 123.700 - 15 Q HN 8.020 - 15 Q C 174.300 - 15 Q CA 53.700 - 15 Q HA 4.870 - 15 Q CB 32.900 - 15 Q CG 32.900 - 16 G N 107.900 - 16 G HN 8.270 - 16 G C 171.000 - 16 G CA 46.900 - 16 G HA2 4.450 - 16 G HA3 4.560 - 17 I N 121.000 - 17 I HN 8.070 - 17 I C 174.100 - 17 I CA 61.300 - 17 I HA 4.730 - 17 I CB 40.700 - 18 I N 127.100 - 18 I HN 8.870 - 18 I C 172.500 - 18 I CA 56.900 - 18 I HA 4.220 - 18 I CB 37.600 - 19 N N 125.100 - 19 N HN 8.810 - 19 N C 172.300 - 19 N CA 52.500 - 19 N HA 4.820 - 19 N CB 40.200 - 20 F N 115.500 - 20 F HN 8.520 - 20 F C 176.300 - 20 F CA 55.500 - 20 F HA 5.800 - 20 F CB 43.200 - 21 E N 122.500 - 21 E HN 9.570 - 21 E C 173.700 - 21 E CA 56.000 - 21 E HA 5.390 - 21 E CB 34.200 - 21 E CG 37.200 - 22 Q N 129.900 - 22 Q HN 9.230 - 22 Q C 174.600 - 22 Q CA 54.500 - 22 Q HA 4.960 - 22 Q CB 33.100 - 22 Q CG 33.100 - 23 K C 176.200 - 23 K CA 59.900 - 23 K HA 4.070 - 23 K CB 33.400 - 23 K CG 25.700 - 24 E N 116.300 - 24 E HN 8.200 - 24 E C 177.200 - 24 E CA 54.300 - 24 E HA 4.660 - 24 E CB 32.400 - 24 E CG 35.400 - 25 S HN 8.410 - 25 S C 174.700 - 25 S CA 60.600 - 25 S HA 3.980 - 25 S CB 62.500 - 26 N N 117.800 - 26 N HN 8.400 - 26 N C 175.000 - 26 N CA 53.200 - 26 N HA 4.680 - 26 N CB 38.000 - 27 G N 108.300 - 27 G HN 8.000 - 27 G C 172.100 - 27 G CA 44.800 - 27 G HA2 4.020 - 27 G HA3 4.580 - 28 P C 176.200 - 28 P CA 63.100 - 28 P HA 4.620 - 28 P CB 32.400 - 28 P CG 27.000 - 29 V N 122.000 - 29 V HN 9.090 - 29 V C 175.400 - 29 V CA 61.000 - 29 V HA 4.600 - 29 V CB 33.300 - 30 K N 128.500 - 30 K HN 9.190 - 30 K C 175.300 - 30 K CA 55.900 - 30 K HA 4.990 - 30 K CB 34.200 - 31 V N 127.300 - 31 V HN 9.300 - 31 V C 175.500 - 31 V CA 60.500 - 31 V HA 4.940 - 31 V CB 33.400 - 32 W N 126.400 - 32 W HN 9.040 - 32 W C 173.400 - 32 W CA 56.200 - 32 W HA 5.600 - 32 W CB 32.100 - 33 G N 109.000 - 33 G HN 8.460 - 33 G C 171.500 - 33 G CA 44.800 - 33 G HA2 3.900 - 33 G HA3 4.990 - 34 S N 114.700 - 34 S HN 7.910 - 34 S C 173.000 - 34 S CA 56.700 - 34 S HA 5.560 - 34 S CB 65.200 - 35 I N 124.100 - 35 I HN 8.580 - 35 I C 173.000 - 35 I CA 60.300 - 35 I HA 4.590 - 35 I CB 41.100 - 36 K N 125.100 - 36 K HN 9.110 - 36 K C 175.500 - 36 K CA 54.600 - 36 K HA 5.330 - 36 K CB 35.100 - 36 K CG 24.400 - 37 G N 106.700 - 37 G HN 8.250 - 37 G C 174.900 - 37 G CA 45.600 - 37 G HA2 3.840 - 37 G HA3 4.000 - 38 L N 121.600 - 38 L HN 8.170 - 38 L C 177.000 - 38 L CA 53.500 - 38 L HA 3.980 - 38 L CB 44.300 - 38 L CG 26.400 - 39 T N 111.100 - 39 T HN 8.500 - 39 T C 176.100 - 39 T CA 61.200 - 39 T HA 4.200 - 39 T CB 69.500 - 40 E N 126.800 - 40 E HN 8.810 - 40 E C 176.200 - 40 E CA 57.700 - 40 E HA 3.690 - 40 E CB 30.200 - 40 E CG 34.900 - 41 G N 114.700 - 41 G HN 8.790 - 41 G C 173.200 - 41 G CA 43.300 - 41 G HA2 3.780 - 41 G HA3 4.680 - 42 L N 121.100 - 42 L HN 8.300 - 42 L C 177.400 - 42 L CA 55.800 - 42 L HA 4.810 - 42 L CB 44.200 - 42 L CG 27.600 - 43 H N 115.700 - 43 H HN 8.760 - 43 H CA 54.300 - 43 H HA 4.330 - 43 H CB 31.600 - 44 G N 110.500 - 44 G HN 8.960 - 44 G C 171.800 - 44 G CA 47.400 - 44 G HA2 3.210 - 44 G HA3 4.680 - 45 F N 127.100 - 45 F HN 8.170 - 45 F C 172.300 - 45 F CA 56.000 - 45 F HA 5.610 - 45 F CB 42.600 - 46 H N 116.800 - 46 H HN 8.250 - 46 H C 175.200 - 46 H CA 52.300 - 46 H HA 5.650 - 46 H CB 36.400 - 47 V N 121.100 - 47 V HN 9.410 - 47 V C 176.800 - 47 V CA 62.200 - 47 V HA 4.620 - 47 V CB 32.400 - 48 H N 130.300 - 48 H HN 10.340 - 48 H C 174.800 - 48 H CA 56.200 - 48 H HA 5.000 - 48 H CB 30.600 - 49 E N 118.400 - 49 E HN 8.590 - 49 E C 174.800 - 49 E CA 60.100 - 49 E HA 3.830 - 49 E CB 32.400 - 49 E CG 35.900 - 52 D C 174.500 - 52 D CA 53.800 - 52 D HA 4.590 - 52 D CB 41.900 - 53 N N 121.900 - 53 N HN 8.540 - 53 N C 176.400 - 53 N CA 53.000 - 53 N HA 4.900 - 53 N CB 39.400 - 54 T N 115.500 - 54 T HN 8.820 - 54 T C 175.700 - 54 T CA 62.200 - 54 T HA 4.320 - 54 T CB 71.000 - 55 A N 124.300 - 55 A HN 8.580 - 55 A C 178.100 - 55 A CA 53.800 - 55 A HA 4.150 - 55 A CB 18.400 - 56 G N 103.400 - 56 G HN 8.130 - 56 G C 175.000 - 56 G CA 45.300 - 56 G HA2 4.060 - 56 G HA3 3.840 - 59 S C 174.400 - 59 S CA 58.500 - 59 S HA 4.660 - 59 S CB 63.800 - 60 A N 122.000 - 60 A HN 7.400 - 60 A C 176.600 - 60 A CA 54.200 - 60 A HA 4.000 - 60 A CB 18.500 - 61 G N 105.300 - 61 G HN 8.230 - 61 G CA 44.800 - 61 G HA2 4.010 - 61 G HA3 4.330 - 62 P C 175.500 - 62 P CA 62.300 - 62 P HA 4.820 - 62 P CB 32.200 - 62 P CG 26.700 - 63 H N 116.300 - 63 H HN 7.710 - 63 H C 175.000 - 63 H CA 54.800 - 63 H HA 3.950 - 63 H CB 30.600 - 64 F N 122.600 - 64 F HN 9.580 - 64 F C 175.300 - 64 F CA 57.800 - 64 F HA 4.520 - 64 F CB 38.700 - 65 N N 127.900 - 65 N HN 9.420 - 65 N C 172.900 - 65 N CA 51.200 - 65 N HA 5.170 - 65 N CB 39.900 - 66 P C 177.100 - 66 P CA 64.500 - 66 P HA 4.340 - 66 P CB 30.700 - 66 P CG 27.500 - 67 L N 117.600 - 67 L HN 7.640 - 67 L C 175.800 - 67 L CA 54.200 - 67 L HA 4.460 - 67 L CB 40.500 - 67 L CG 27.300 - 68 S N 113.100 - 68 S HN 7.500 - 68 S C 174.000 - 68 S CA 59.200 - 68 S HA 3.920 - 68 S CB 60.400 - 69 R N 121.100 - 69 R HN 8.580 - 69 R C 176.600 - 69 R CA 53.900 - 69 R HA 4.630 - 69 R CB 32.700 - 69 R CG 27.700 - 70 K N 119.300 - 70 K HN 8.820 - 70 K C 173.100 - 70 K CA 56.000 - 70 K HA 4.450 - 70 K CB 33.400 - 70 K CG 25.500 - 71 H N 113.100 - 71 H HN 7.140 - 71 H C 174.500 - 71 H CA 56.000 - 71 H HA 2.880 - 71 H CB 31.400 - 72 G N 114.000 - 72 G HN 7.290 - 72 G C 171.800 - 72 G CA 44.700 - 72 G HA2 4.010 - 72 G HA3 3.860 - 73 G N 106.300 - 73 G HN 8.830 - 73 G C 172.700 - 73 G CA 40.300 - 73 G HA2 3.750 - 73 G HA3 4.400 - 74 P C 178.800 - 74 P CA 63.800 - 74 P HA 4.460 - 74 P CB 31.000 - 74 P CG 27.400 - 75 K N 116.000 - 75 K HN 8.650 - 75 K C 176.800 - 75 K CA 55.000 - 75 K HA 4.380 - 75 K CB 31.300 - 75 K CG 24.800 - 76 D N 121.500 - 76 D HN 7.520 - 76 D C 175.800 - 76 D CA 54.600 - 76 D HA 4.520 - 76 D CB 41.900 - 78 E N 120.300 - 78 E HN 8.100 - 78 E C 171.500 - 78 E CA 55.300 - 78 E HA 4.150 - 78 E CB 27.800 - 78 E CG 35.900 - 79 R N 119.800 - 79 R HN 7.040 - 79 R C 175.400 - 79 R CA 54.600 - 79 R HA 4.670 - 79 R CB 32.100 - 79 R CG 23.800 - 80 H N 119.200 - 80 H HN 8.380 - 80 H C 179.000 - 80 H CA 53.800 - 80 H HA 4.560 - 80 H CB 29.000 - 81 V N 129.800 - 81 V HN 8.100 - 81 V C 176.700 - 81 V CA 61.400 - 81 V HA 3.500 - 82 G N 98.600 - 82 G HN 8.530 - 82 G C 173.500 - 82 G CA 46.200 - 82 G HA2 4.120 - 82 G HA3 4.480 - 83 D N 122.200 - 83 D HN 7.190 - 83 D C 172.200 - 83 D CA 55.900 - 83 D HA 4.900 - 83 D CB 39.400 - 84 L N 121.100 - 84 L HN 7.210 - 84 L C 176.500 - 84 L CA 53.800 - 84 L HA 4.650 - 84 L CB 41.700 - 84 L CG 25.500 - 85 G N 108.300 - 85 G HN 8.310 - 85 G C 170.900 - 85 G CA 46.600 - 85 G HA2 3.650 - 85 G HA3 3.990 - 86 N N 118.200 - 86 N HN 8.070 - 86 N C 177.200 - 86 N CA 52.300 - 86 N HA 5.810 - 86 N CB 44.200 - 87 V N 114.800 - 87 V HN 9.030 - 87 V C 174.700 - 87 V CA 59.100 - 87 V HA 4.570 - 87 V CB 32.000 - 88 T N 118.900 - 88 T HN 8.700 - 88 T C 173.500 - 88 T CA 62.000 - 88 T HA 4.630 - 88 T CB 69.600 - 89 A N 129.900 - 89 A HN 9.380 - 89 A C 177.500 - 89 A CA 49.700 - 89 A HA 4.620 - 89 A CB 20.900 - 90 D N 125.500 - 90 D HN 8.500 - 90 D C 177.100 - 90 D CA 52.800 - 90 D HA 4.540 - 90 D CB 41.600 - 91 K N 115.500 - 91 K HN 8.200 - 91 K C 177.400 - 91 K CA 58.500 - 91 K HA 3.940 - 91 K CB 31.600 - 91 K CG 23.700 - 92 D N 120.500 - 92 D HN 8.200 - 92 D C 176.300 - 92 D CA 54.300 - 92 D HA 4.760 - 92 D CB 41.200 - 93 G N 112.000 - 93 G HN 8.430 - 93 G C 172.900 - 93 G CA 46.900 - 93 G HA2 3.930 - 93 G HA3 4.170 - 94 V N 119.500 - 94 V HN 7.940 - 94 V C 176.600 - 94 V CA 61.500 - 94 V HA 4.690 - 94 V CB 32.600 - 95 A N 132.200 - 95 A HN 9.750 - 95 A C 174.900 - 95 A CA 50.200 - 95 A HA 5.150 - 95 A CB 20.200 - 96 D N 126.300 - 96 D HN 8.560 - 96 D C 175.800 - 96 D CA 54.000 - 96 D HA 5.000 - 96 D CB 41.200 - 97 V N 126.800 - 97 V HN 8.710 - 97 V C 176.500 - 97 V CA 62.200 - 97 V HA 4.070 - 97 V CB 32.900 - 98 S N 124.200 - 98 S HN 8.800 - 98 S C 173.100 - 98 S CA 58.000 - 98 S HA 5.170 - 98 S CB 62.300 - 99 I N 126.900 - 99 I HN 9.440 - 99 I C 174.300 - 99 I CA 60.200 - 99 I HA 4.690 - 99 I CB 44.200 - 100 E N 125.200 - 100 E HN 8.630 - 100 E C 175.400 - 100 E CA 55.500 - 100 E HA 5.420 - 100 E CB 32.400 - 100 E CG 37.400 - 101 D N 127.200 - 101 D HN 9.310 - 101 D C 174.500 - 101 D CA 54.700 - 101 D HA 5.130 - 101 D CB 47.100 - 102 S N 119.300 - 102 S HN 8.980 - 102 S C 172.800 - 102 S CA 58.400 - 102 S HA 4.820 - 102 S CB 63.800 - 103 V N 124.200 - 103 V HN 8.170 - 103 V C 178.400 - 103 V CA 64.100 - 103 V HA 4.060 - 103 V CB 32.000 - 104 I N 112.500 - 104 I HN 8.080 - 104 I C 172.700 - 104 I CA 62.900 - 104 I HA 4.140 - 104 I CB 39.800 - 105 S N 109.000 - 105 S HN 7.320 - 105 S C 173.200 - 105 S CA 55.800 - 105 S HA 4.520 - 105 S CB 65.300 - 106 L N 121.700 - 106 L HN 8.320 - 106 L C 174.900 - 106 L CA 54.000 - 106 L HA 4.580 - 106 L CB 40.100 - 106 L CG 26.200 - 107 S N 111.500 - 107 S HN 8.160 - 107 S C 173.800 - 107 S CA 57.800 - 107 S HA 4.640 - 107 S CB 65.400 - 108 G N 108.300 - 108 G HN 8.680 - 108 G C 175.800 - 108 G CA 44.800 - 108 G HA2 4.260 - 108 G HA3 3.890 - 109 D N 121.100 - 109 D HN 8.700 - 109 D C 178.100 - 109 D CA 57.000 - 109 D HA 4.340 - 109 D CB 40.000 - 110 H N 118.400 - 110 H HN 9.160 - 110 H C 173.100 - 110 H CA 53.200 - 110 H HA 5.000 - 110 H CB 28.400 - 111 S N 111.000 - 111 S HN 7.110 - 111 S C 177.000 - 111 S CA 57.400 - 111 S HA 3.940 - 111 S CB 64.100 - 112 I N 116.700 - 112 I HN 7.850 - 112 I C 174.900 - 112 I CA 60.800 - 112 I HA 3.790 - 112 I CB 36.600 - 113 I N 122.200 - 113 I HN 7.770 - 113 I C 177.500 - 113 I CA 61.800 - 113 I HA 3.250 - 113 I CB 34.500 - 114 G N 117.300 - 114 G HN 9.210 - 114 G C 173.200 - 114 G CA 45.000 - 114 G HA2 3.470 - 114 G HA3 4.200 - 115 R N 118.400 - 115 R HN 7.430 - 115 R C 174.500 - 115 R CA 54.100 - 115 R HA 4.310 - 115 R CB 28.400 - 115 R CG 28.700 - 116 T N 113.700 - 116 T HN 6.980 - 116 T C 173.100 - 116 T CA 63.000 - 116 T HA 4.820 - 116 T CB 70.500 - 117 L N 132.300 - 117 L HN 9.230 - 117 L C 174.700 - 117 L CA 53.800 - 117 L HA 4.800 - 117 L CB 44.100 - 117 L CG 27.100 - 118 V N 125.700 - 118 V HN 8.950 - 118 V C 173.800 - 118 V CA 61.400 - 118 V HA 4.680 - 118 V CB 35.800 - 119 V N 121.900 - 119 V HN 8.040 - 119 V C 174.600 - 119 V CA 58.400 - 119 V HA 5.710 - 119 V CB 35.400 - 120 H N 126.300 - 120 H HN 8.930 - 120 H C 176.000 - 120 H CA 56.700 - 120 H HA 5.330 - 120 H CB 33.400 - 121 E N 122.400 - 121 E HN 9.190 - 121 E C 175.500 - 121 E CA 59.000 - 121 E HA 4.120 - 121 E CB 32.500 - 121 E CG 35.000 - 122 K N 116.100 - 122 K HN 8.430 - 122 K C 174.700 - 122 K CA 53.900 - 122 K HA 4.720 - 122 K CB 34.800 - 122 K CG 24.400 - 123 A N 121.900 - 123 A HN 7.820 - 123 A C 176.500 - 123 A CA 52.200 - 123 A HA 3.640 - 123 A CB 19.900 - 124 D N 122.900 - 124 D HN 10.190 - 124 D C 177.600 - 124 D CA 52.700 - 124 D HA 4.640 - 124 D CB 42.900 - 125 D N 130.400 - 125 D HN 10.020 - 125 D C 178.400 - 125 D CA 54.300 - 125 D HA 4.300 - 125 D CB 39.300 - 126 L N 117.900 - 126 L HN 10.530 - 126 L C 177.000 - 126 L CA 54.600 - 126 L HA 3.440 - 126 L CB 38.000 - 126 L CG 25.600 - 127 G N 104.800 - 127 G HN 8.730 - 127 G C 177.100 - 127 G CA 45.600 - 127 G HA2 4.150 - 127 G HA3 3.960 - 134 S N 117.000 - 134 S HN 8.190 - 134 S C 176.400 - 134 S CA 62.100 - 134 S HA 3.850 - 134 S CB 63.600 - 135 T N 103.200 - 135 T HN 7.230 - 135 T C 174.200 - 135 T CA 62.800 - 135 T HA 4.630 - 135 T CB 69.200 - 136 K N 122.800 - 136 K HN 7.700 - 136 K C 176.700 - 136 K CA 58.600 - 136 K HA 4.690 - 136 K CB 35.400 - 136 K CG 25.000 - 137 T N 106.800 - 137 T HN 8.480 - 137 T C 176.000 - 137 T CA 60.100 - 137 T HA 3.620 - 137 T CB 71.600 - 138 G N 111.500 - 138 G HN 7.360 - 138 G C 173.300 - 138 G CA 45.800 - 138 G HA2 4.180 - 138 G HA3 4.390 - 139 N N 109.000 - 139 N HN 7.860 - 139 N C 174.000 - 139 N CA 55.400 - 139 N HA 4.020 - 139 N CB 36.800 - 140 A N 115.600 - 140 A HN 6.450 - 140 A C 176.500 - 140 A CA 52.900 - 140 A HA 4.160 - 140 A CB 17.600 - 141 G N 105.800 - 141 G HN 8.250 - 141 G C 176.700 - 141 G CA 45.300 - 141 G HA2 3.900 - 141 G HA3 4.200 - 142 S N 120.500 - 142 S HN 9.300 - 142 S C 173.500 - 142 S CA 59.600 - 142 S HA 4.380 - 142 S CB 63.600 - 143 R N 122.300 - 143 R HN 8.930 - 143 R C 174.900 - 143 R CA 55.700 - 143 R HA 3.730 - 143 R CB 29.300 - 143 R CG 27.400 - 144 L N 122.800 - 144 L HN 8.560 - 144 L C 177.100 - 144 L CA 55.800 - 144 L HA 4.270 - 144 L CB 43.300 - 144 L CG 28.000 - 145 A N 115.300 - 145 A HN 7.400 - 145 A C 174.800 - 145 A CA 51.600 - 145 A HA 4.420 - 145 A CB 21.200 - 146 c N 113.700 - 146 c HN 8.890 - 146 c C 173.800 - 146 c CA 53.800 - 146 c HA 6.050 - 146 c CB 46.200 - 147 G N 107.300 - 147 G HN 8.380 - 147 G C 171.700 - 147 G CA 42.400 - 147 G HA2 3.810 - 147 G HA3 4.550 - 148 V N 126.900 - 148 V HN 8.850 - 148 V C 176.400 - 148 V CA 63.000 - 148 V HA 4.270 - 148 V CB 32.000 - 149 I N 130.300 - 149 I HN 8.720 - 149 I C 175.500 - 149 I CA 61.800 - 149 I HA 3.960 - 149 I CB 37.300 - 150 G N 117.900 - 150 G HN 8.850 - 150 G C 172.700 - 150 G CA 43.400 - 150 G HA2 3.840 - 150 G HA3 4.820 - 151 I N 121.900 - 151 I HN 8.590 - 151 I C 175.500 - 151 I CA 61.500 - 151 I HA 4.180 - 151 I CB 38.100 - 152 A N 131.800 - 152 A HN 8.370 - 152 A C 175.400 - 152 A CA 51.300 - 152 A HA 4.610 - 152 A CB 20.500 - 153 Q N 125.400 - 153 Q HN 8.060 - 153 Q C 180.800 - 153 Q CA 57.300 - 153 Q HA 4.230 - 153 Q CB 30.700 - 153 Q CG 34.400 - -S2 -1 0.850031014104 A -2 0.86452912955 T -3 0.896997554455 K -4 0.916935704313 A -5 0.920939555172 V -6 0.886515745 A -7 0.843392595433 V -8 0.813416776936 L -9 0.80874474886 K -10 0.80314469979 G -11 0.763105300443 D -12 0.72288659832 G -13 0.723262605811 P -14 0.772414948891 V -15 0.835249283129 Q -16 0.870396923676 G -17 0.872192344656 I -18 0.880348171015 I -19 0.882532566436 N -20 0.900053304123 F -21 0.900421361721 E -22 0.894611955413 Q -23 0.869784223207 K -24 0.825337697442 E -25 0.771530031918 S -26 0.705465921248 N -27 0.700187906449 G -28 0.728480143882 P -29 0.808827478284 V -30 0.859825303467 K -31 0.888720967948 V -32 0.895063562225 W -33 0.889069628024 G -34 0.891966514635 S -35 0.872440726441 I -36 0.847790452593 K -37 0.776612579338 G -38 0.762997194865 L -39 0.764061218162 T -40 0.804749815136 E -41 0.806782069177 G -42 0.81410515258 L -43 0.841950865863 H -44 0.883691481664 G -45 0.909916210647 F -46 0.90243900077 H -47 0.882862459041 V -48 0.869678256896 H -49 0.867166012442 E -52 0.713039195788 D -53 0.648336645871 N -54 0.61178426957 T -55 0.596394828029 A -56 0.589395432975 G -59 0.701584916946 S -60 0.768353632677 A -61 0.781505246419 G -62 0.785291506298 P -63 0.768369291424 H -64 0.73270769337 F -65 0.729692252937 N -66 0.741488707669 P -67 0.789725629698 L -68 0.809512441093 S -69 0.841703195233 R -70 0.860433430525 K -71 0.878594993266 H -72 0.8525063245 G -73 0.824093404386 G -74 0.786681503132 P -75 0.784949248796 K -76 0.800147616513 D -78 0.848828749848 E -79 0.853882185185 R -80 0.854469286399 H -81 0.856528653746 V -82 0.860780621699 G -83 0.865652039855 D -84 0.86206341251 L -85 0.864933515411 G -86 0.866938349788 N -87 0.866408724533 V -88 0.841023406791 T -89 0.829228927874 A -90 0.80728676541 D -91 0.795517002857 K -92 0.761614394733 D -93 0.77829709932 G -94 0.808015488058 V -95 0.8528275403 A -96 0.841030916744 D -97 0.83750786907 V -98 0.845832175798 S -99 0.871036382709 I -100 0.870129313008 E -101 0.851533341876 D -102 0.83399322924 S -103 0.838089012215 V -104 0.855592475539 I -105 0.863684796406 S -106 0.840777508343 L -107 0.829911178183 S -108 0.829254529644 G -109 0.859696000873 D -110 0.86677559814 H -111 0.87599316268 S -112 0.85930239135 I -113 0.853059633164 I -114 0.842789662476 G -115 0.854186197319 R -116 0.868034367366 T -117 0.894110978995 L -118 0.909399627166 V -119 0.916571543294 V -120 0.899052467788 H -121 0.878916856455 E -122 0.864932924203 K -123 0.868087095908 A -124 0.882652425887 D -125 0.891307095378 D -126 0.88331735442 L -127 0.854358888775 G -134 0.874713311734 S -135 0.858327168901 T -136 0.837104075564 K -137 0.84143372639 T -138 0.846726048502 G -139 0.860550264994 N -140 0.839374357085 A -141 0.809988145799 G -142 0.769948988873 S -143 0.769549052328 R -144 0.807382999648 L -145 0.874353715827 A -146 0.914869975871 C -147 0.886646925726 G -148 0.847540564531 V -149 0.809924178317 I -150 0.79108070558 G -151 0.78238950324 I -152 0.76367227617 A -153 0.760372078303 Q - -pH -5.00 diff --git a/train_model/shifts/4214.tab b/train_model/shifts/4214.tab deleted file mode 100644 index 7da94ab..0000000 --- a/train_model/shifts/4214.tab +++ /dev/null @@ -1,740 +0,0 @@ - -DATA SEQUENCE cScSPVHPQQ AFcNADVVIR TKAVSEKEVD SGNDIYGNPI KRIQYEIKQI -DATA SEQUENCE KMFKGPEKDI EFIYTAPSSA VcGVSLDVGG KKEYLIAGKA EGDGKMHITL -DATA SEQUENCE cDFIVPWDTL STTQKKSLNH RYQMGcE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 c CA 56.902 - 1 c HA 3.886 - 1 c CB 44.363 - 2 S CA 57.240 - 2 S HA 4.687 - 2 S CB 63.556 - 3 c N 121.646 - 3 c HN 8.227 - 3 c CA 53.013 - 3 c HA 4.937 - 3 c CB 40.673 - 4 S N 119.596 - 4 S HN 8.656 - 4 S CA 56.450 - 4 S HA 4.807 - 4 S CB 63.103 - 5 P CA 63.426 - 5 P HA 4.424 - 5 P CB 31.875 - 5 P CG 27.459 - 6 V N 120.915 - 6 V HN 8.135 - 6 V CA 60.820 - 6 V HA 4.205 - 6 V CB 33.991 - 7 H N 125.141 - 7 H HN 8.441 - 7 H CA 54.639 - 7 H HA 4.754 - 7 H CB 30.634 - 8 P CA 65.830 - 8 P HA 3.395 - 8 P CB 31.663 - 8 P CG 27.353 - 9 Q N 115.857 - 9 Q HN 8.905 - 9 Q CA 58.781 - 9 Q HA 3.782 - 9 Q CB 28.231 - 9 Q CG 34.074 - 10 Q N 117.843 - 10 Q HN 7.299 - 10 Q CA 57.624 - 10 Q HA 4.062 - 10 Q CB 28.502 - 10 Q CG 33.972 - 11 A N 122.050 - 11 A HN 7.893 - 11 A CA 54.722 - 11 A HA 3.957 - 11 A CB 18.135 - 12 F N 115.983 - 12 F HN 8.089 - 12 F CA 59.549 - 12 F HA 4.031 - 12 F CB 38.345 - 13 c N 114.795 - 13 c HN 7.779 - 13 c CA 57.303 - 13 c HA 4.378 - 13 c CB 38.761 - 14 N N 116.019 - 14 N HN 8.005 - 14 N CA 53.900 - 14 N HA 4.612 - 14 N CB 39.105 - 15 A N 122.859 - 15 A HN 7.411 - 15 A CA 52.047 - 15 A HA 4.214 - 15 A CB 20.516 - 16 D N 121.209 - 16 D HN 7.900 - 16 D CA 55.791 - 16 D HA 4.614 - 17 V N 116.075 - 17 V HN 7.881 - 17 V CA 59.991 - 17 V HA 4.733 - 17 V CB 35.626 - 18 V N 125.687 - 18 V HN 8.963 - 18 V CA 62.134 - 18 V HA 5.234 - 18 V CB 34.102 - 19 I N 120.510 - 19 I HN 9.293 - 19 I CA 59.143 - 19 I HA 5.403 - 19 I CB 43.547 - 23 A N 127.503 - 23 A HN 9.908 - 23 A CA 51.415 - 23 A HA 4.765 - 23 A CB 20.167 - 24 V N 115.857 - 24 V HN 8.953 - 24 V CA 62.417 - 24 V HA 4.325 - 24 V CB 33.268 - 25 S N 113.235 - 25 S HN 7.844 - 25 S CA 58.169 - 25 S HA 4.629 - 25 S CB 65.040 - 27 K N 121.755 - 27 K HN 8.351 - 27 K CA 55.341 - 27 K HA 4.533 - 27 K CB 36.270 - 27 K CG 23.852 - 28 E N 123.388 - 28 E HN 8.533 - 28 E CA 56.040 - 28 E HA 4.852 - 28 E CB 31.155 - 28 E CG 37.378 - 29 V N 120.088 - 29 V HN 9.085 - 29 V CA 59.512 - 29 V HA 4.625 - 29 V CB 35.282 - 30 D N 122.629 - 30 D HN 8.340 - 30 D CA 54.128 - 30 D HA 4.944 - 30 D CB 41.719 - 31 S N 119.132 - 31 S HN 8.664 - 31 S CA 56.710 - 31 S HA 4.580 - 31 S CB 63.980 - 32 G N 109.970 - 32 G HN 8.032 - 32 G CA 44.117 - 32 G HA2 4.154 - 32 G HA3 3.668 - 33 N N 116.366 - 33 N HN 8.204 - 33 N CA 51.692 - 33 N HA 5.445 - 33 N CB 41.771 - 34 D N 121.073 - 34 D HN 8.943 - 34 D CA 52.396 - 34 D HA 4.573 - 34 D CB 41.184 - 35 I N 113.672 - 35 I HN 7.738 - 35 I CA 63.402 - 35 I HA 3.901 - 35 I CB 38.073 - 36 Y N 120.589 - 36 Y HN 7.826 - 36 Y CA 57.158 - 36 Y HA 4.556 - 36 Y CB 37.918 - 37 G N 107.423 - 37 G HN 8.070 - 37 G CA 44.792 - 37 G HA3 4.252 - 37 G HA2 3.510 - 38 N N 121.497 - 38 N HN 8.608 - 38 N CA 51.180 - 38 N HA 5.023 - 38 N CB 38.120 - 39 P CA 63.171 - 39 P HA 4.776 - 39 P CB 32.220 - 39 P CG 27.434 - 40 I N 124.595 - 40 I HN 8.513 - 40 I CA 60.536 - 40 I HA 4.158 - 40 I CB 38.951 - 42 R N 118.500 - 42 R HN 8.725 - 42 R CA 54.799 - 42 R HA 4.651 - 42 R CB 35.422 - 42 R CG 27.077 - 43 I N 120.824 - 43 I HN 8.800 - 43 I CA 59.446 - 43 I HA 4.373 - 43 I CB 37.055 - 44 Q N 125.687 - 44 Q HN 8.998 - 44 Q CA 53.721 - 44 Q HA 4.385 - 44 Q CB 34.187 - 44 Q CG 35.291 - 45 Y N 128.068 - 45 Y HN 9.776 - 45 Y CA 56.872 - 45 Y HA 5.455 - 45 Y CB 38.928 - 46 E N 126.015 - 46 E HN 8.167 - 46 E CA 56.130 - 46 E HA 4.631 - 46 E CB 30.374 - 47 I N 118.588 - 47 I HN 7.687 - 47 I CA 58.799 - 47 I HA 5.148 - 47 I CB 40.700 - 48 K N 118.663 - 48 K HN 8.314 - 48 K CA 53.934 - 48 K HA 4.517 - 48 K CB 33.221 - 48 K CG 24.248 - 49 Q N 130.165 - 49 Q HN 9.261 - 49 Q CA 56.874 - 49 Q HA 3.887 - 49 Q CG 13.427 - 50 I N 130.565 - 50 I HN 8.587 - 50 I CA 62.707 - 50 I HA 3.839 - 50 I CB 38.268 - 51 K N 116.745 - 51 K HN 7.303 - 51 K CA 55.706 - 51 K HA 4.115 - 51 K CB 36.084 - 51 K CG 24.785 - 52 M N 126.787 - 52 M HN 8.779 - 52 M CA 54.752 - 52 M HA 4.636 - 53 F N 126.618 - 53 F HN 8.664 - 53 F CA 59.339 - 53 F HA 4.484 - 53 F CB 39.859 - 54 K N 118.817 - 54 K HN 7.700 - 54 K CA 56.089 - 54 K HA 4.479 - 54 K CB 36.309 - 55 G N 113.507 - 55 G HN 8.445 - 55 G CA 45.785 - 55 G HA2 5.058 - 55 G HA3 4.210 - 56 P CA 62.001 - 56 P HA 4.635 - 56 P CB 33.064 - 56 P CG 26.120 - 57 E N 115.638 - 57 E HN 8.146 - 57 E CA 58.084 - 57 E HA 3.994 - 57 E CB 29.324 - 57 E CG 36.498 - 58 K N 118.810 - 58 K HN 7.260 - 58 K CA 55.323 - 58 K HA 4.334 - 58 K CB 32.752 - 58 K CG 24.936 - 59 D N 123.066 - 59 D HN 8.017 - 59 D CA 54.447 - 59 D HA 4.325 - 59 D CB 40.789 - 60 I N 119.602 - 60 I HN 8.304 - 60 I CA 59.104 - 60 I HA 3.555 - 60 I CB 34.712 - 61 E N 124.595 - 61 E HN 8.824 - 61 E CA 56.676 - 61 E HA 4.127 - 61 E CB 33.533 - 61 E CG 36.576 - 62 F N 115.233 - 62 F HN 7.742 - 62 F CA 55.831 - 62 F HA 5.629 - 62 F CB 45.215 - 63 I N 118.899 - 63 I HN 8.741 - 63 I CA 59.883 - 63 I HA 4.696 - 63 I CB 41.218 - 64 Y N 125.263 - 64 Y HN 9.171 - 64 Y CA 56.178 - 64 Y HA 5.943 - 64 Y CB 42.611 - 65 T N 113.672 - 65 T HN 8.858 - 65 T CA 60.443 - 65 T HA 4.792 - 65 T CB 71.280 - 66 A N 127.328 - 66 A HN 8.251 - 66 A CA 51.014 - 66 A HA 4.852 - 66 A CB 18.544 - 67 P CA 64.079 - 67 P HA 4.362 - 67 P CB 32.348 - 67 P CG 27.852 - 68 S CA 57.428 - 68 S HA 4.689 - 68 S CB 65.109 - 70 A CA 54.291 - 70 A HA 4.291 - 70 A CB 18.481 - 71 V N 109.303 - 71 V HN 7.090 - 71 V CA 60.503 - 71 V HA 4.613 - 71 V CB 30.201 - 72 c N 111.706 - 72 c HN 8.007 - 72 c CA 56.180 - 72 c HA 4.254 - 72 c CB 39.609 - 73 G N 109.988 - 73 G HN 8.578 - 73 G CA 45.487 - 73 G HA2 4.356 - 73 G HA3 3.554 - 74 V N 118.806 - 74 V HN 7.557 - 74 V CA 60.906 - 74 V HA 4.116 - 74 V CB 34.499 - 75 S N 121.107 - 75 S HN 8.283 - 75 S CA 56.778 - 75 S HA 4.745 - 75 S CB 63.721 - 76 L N 123.850 - 76 L HN 7.332 - 76 L CA 52.416 - 76 L HA 4.154 - 76 L CB 42.652 - 76 L CG 25.943 - 77 D N 120.915 - 77 D HN 8.147 - 77 D CA 54.299 - 77 D HA 4.577 - 77 D CB 41.463 - 78 V N 122.941 - 78 V HN 8.184 - 78 V CA 61.788 - 78 V HA 4.297 - 78 V CB 32.027 - 79 G N 111.116 - 79 G HN 8.612 - 79 G CA 46.221 - 79 G HA2 4.058 - 79 G HA3 3.920 - 80 G N 108.307 - 80 G HN 8.439 - 80 G CA 45.243 - 80 G HA2 3.971 - 80 G HA3 3.887 - 81 K N 118.903 - 81 K HN 8.170 - 81 K CA 56.157 - 81 K HA 4.309 - 81 K CB 32.172 - 81 K CG 24.802 - 82 K N 119.883 - 82 K HN 7.672 - 82 K CA 56.542 - 82 K HA 4.117 - 82 K CB 33.478 - 82 K CG 24.440 - 84 Y N 119.476 - 84 Y HN 9.454 - 84 Y CA 57.793 - 84 Y HA 5.182 - 84 Y CB 43.708 - 85 L N 124.018 - 85 L HN 9.484 - 85 L CA 54.263 - 85 L HA 5.353 - 85 L CB 44.118 - 85 L CG 44.193 - 86 I N 124.704 - 86 I HN 9.104 - 86 I CA 60.743 - 86 I HA 4.878 - 86 I CB 41.704 - 87 A N 130.768 - 87 A HN 8.643 - 87 A CA 49.003 - 87 A HA 5.844 - 87 A CB 22.298 - 88 G N 106.463 - 88 G HN 8.509 - 88 G CA 45.775 - 88 G HA3 4.597 - 88 G HA2 3.706 - 89 K N 121.280 - 89 K HN 8.028 - 89 K CA 54.728 - 89 K HA 4.908 - 89 K CB 34.772 - 89 K CG 24.517 - 90 A N 127.763 - 90 A HN 10.111 - 90 A CA 52.289 - 90 A HA 4.490 - 90 A CB 19.638 - 91 E N 122.607 - 91 E HN 8.125 - 91 E CA 54.777 - 91 E HA 4.597 - 91 E CB 31.327 - 91 E CG 36.902 - 92 G N 108.680 - 92 G HN 7.874 - 92 G CA 44.135 - 92 G HA2 4.219 - 92 G HA3 3.836 - 93 D N 118.915 - 93 D HN 8.448 - 93 D CA 55.481 - 93 D HA 4.362 - 93 D CB 40.470 - 94 G N 109.929 - 94 G HN 9.327 - 94 G CA 45.924 - 94 G HA2 4.338 - 94 G HA3 4.338 - 95 K N 118.712 - 95 K HN 7.892 - 95 K CA 55.599 - 95 K HA 5.786 - 95 K CB 36.993 - 95 K CG 29.315 - 96 M N 119.352 - 96 M HN 8.417 - 96 M CA 54.814 - 96 M HA 5.324 - 96 M CB 38.335 - 96 M CG 31.755 - 97 H N 120.335 - 97 H HN 9.149 - 97 H CA 54.968 - 97 H HA 5.842 - 97 H CB 33.431 - 98 I N 114.874 - 98 I HN 8.425 - 98 I CA 58.987 - 98 I HA 5.352 - 98 I CB 43.054 - 99 T N 116.949 - 99 T HN 9.921 - 99 T CA 59.850 - 99 T HA 4.950 - 99 T CB 73.853 - 100 L N 118.190 - 100 L HN 8.276 - 100 L CA 56.235 - 100 L HA 3.976 - 100 L CB 42.853 - 100 L CG 26.737 - 101 c N 114.209 - 101 c HN 7.921 - 101 c CA 53.797 - 101 c HA 4.658 - 102 D N 121.349 - 102 D HN 7.706 - 102 D CA 55.395 - 102 D HA 4.831 - 102 D CB 41.808 - 103 F N 120.885 - 103 F HN 8.243 - 103 F CA 58.306 - 103 F HA 4.519 - 103 F CB 39.811 - 104 I N 128.436 - 104 I HN 7.383 - 104 I CA 60.497 - 104 I HA 4.858 - 104 I CB 41.568 - 105 V N 122.120 - 105 V HN 8.711 - 105 V CA 57.723 - 105 V HA 4.931 - 105 V CB 35.754 - 106 P CA 62.760 - 106 P HA 4.516 - 107 W N 129.689 - 107 W HN 9.342 - 107 W CA 59.950 - 107 W HA 4.035 - 107 W CB 30.815 - 108 D N 112.497 - 108 D HN 8.619 - 108 D CA 55.393 - 108 D HA 4.294 - 108 D CB 40.037 - 109 T N 108.757 - 109 T HN 7.475 - 109 T CA 62.047 - 109 T HA 4.285 - 109 T CB 69.992 - 110 L N 122.864 - 110 L HN 6.914 - 110 L CA 54.488 - 110 L HA 4.251 - 110 L CB 43.070 - 110 L CG 26.717 - 111 S N 119.201 - 111 S HN 8.865 - 111 S CA 60.420 - 111 S HA 4.453 - 111 S CB 62.513 - 112 T N 117.060 - 112 T HN 8.901 - 112 T CA 66.755 - 112 T HA 3.739 - 112 T CB 68.376 - 113 T N 115.641 - 113 T HN 7.961 - 113 T CA 66.510 - 113 T HA 3.839 - 113 T CB 68.374 - 114 Q N 122.963 - 114 Q HN 7.719 - 114 Q CA 59.039 - 114 Q HA 3.923 - 114 Q CB 29.113 - 114 Q CG 34.658 - 115 K N 118.260 - 115 K HN 8.126 - 115 K CA 60.401 - 115 K HA 3.534 - 115 K CB 32.566 - 115 K CG 26.710 - 116 K N 118.255 - 116 K HN 7.902 - 116 K CA 59.178 - 116 K HA 4.055 - 116 K CB 32.209 - 116 K CG 25.373 - 117 S N 114.765 - 117 S HN 7.760 - 117 S CA 61.188 - 117 S HA 4.069 - 117 S CB 62.860 - 118 L N 120.663 - 118 L HN 7.232 - 118 L CA 56.880 - 118 L HA 3.699 - 118 L CB 41.543 - 118 L CG 26.143 - 119 N N 113.747 - 119 N HN 7.452 - 119 N CA 54.556 - 119 N HA 4.706 - 119 N CB 39.158 - 120 H N 117.204 - 120 H HN 7.792 - 120 H CA 56.524 - 120 H HA 4.719 - 120 H CB 30.628 - 121 R N 120.885 - 121 R HN 8.240 - 121 R CA 58.078 - 121 R HA 4.066 - 121 R CB 29.754 - 121 R CG 27.119 - 122 Y N 118.815 - 122 Y HN 8.194 - 122 Y CA 58.423 - 122 Y HA 4.532 - 122 Y CB 37.203 - 123 Q N 119.825 - 123 Q HN 8.115 - 123 Q CA 56.844 - 123 Q HA 4.193 - 123 Q CB 28.262 - 123 Q CG 33.765 - 124 M N 117.386 - 124 M HN 7.808 - 124 M CA 55.913 - 124 M HA 4.375 - 124 M CB 32.407 - 124 M CG 32.103 - 125 G N 107.556 - 125 G HN 8.042 - 126 c N 118.211 - 126 c HN 8.040 - 126 c CA 54.688 - 126 c HA 4.727 - 126 c CB 40.028 - 127 E N 126.452 - 127 E HN 8.016 - 127 E CA 58.193 - 127 E HA 4.114 - 127 E CB 31.068 - 127 E CG 36.657 - -S2 -1 0.428050449265 C -2 0.432148397919 S -3 0.437805125218 C -4 0.490060127211 S -5 0.556025478066 P -6 0.683333185149 V -7 0.77795452459 H -8 0.874213377342 P -9 0.881994975847 Q -10 0.870700782103 Q -11 0.863638176609 A -12 0.855226163285 F -13 0.834577966864 C -14 0.803554250108 N -15 0.809919012968 A -16 0.844772189234 D -17 0.897302555611 V -18 0.923085233603 V -19 0.935911056295 I -23 0.811806610222 A -24 0.763443085206 V -25 0.749507160115 S -27 0.782709119821 K -28 0.807724136892 E -29 0.836639202232 V -30 0.812952140898 D -31 0.808957113448 S -32 0.798381262551 G -33 0.820550657038 N -34 0.803150070175 D -35 0.796353101575 I -36 0.757817239115 Y -37 0.74894006628 G -38 0.722553947121 N -39 0.735407889794 P -40 0.754276965136 I -42 0.831490197462 R -43 0.85543075379 I -44 0.860762791083 Q -45 0.873963381983 Y -46 0.8735180438 E -47 0.885490382112 I -48 0.872471241868 K -49 0.863839079472 Q -50 0.845255628261 I -51 0.829421598346 K -52 0.806066782593 M -53 0.811669784243 F -54 0.829759367928 K -55 0.864449759725 G -56 0.853438981543 P -57 0.84261089169 E -58 0.834613427955 K -59 0.843819929383 D -60 0.866587890325 I -61 0.882103973818 E -62 0.910764881044 F -63 0.912313549787 I -64 0.904817046326 Y -65 0.816949980551 T -66 0.720310943366 A -67 0.678079010882 P -68 0.70882795407 S -70 0.858316050745 A -71 0.89171216553 V -72 0.892819355336 C -73 0.852945169837 G -74 0.821884200054 V -75 0.805563220155 S -76 0.806033560689 L -77 0.760259474457 D -78 0.638545835302 V -79 0.508157524014 G -80 0.433227216521 G -81 0.471726407 K -82 0.589819218679 K -84 0.857680119031 Y -85 0.903946068239 L -86 0.911198693516 I -87 0.908853634717 A -88 0.857690292654 G -89 0.823034361145 K -90 0.774080234937 A -91 0.779323943181 E -92 0.782301994173 G -93 0.827474214145 D -94 0.854299070563 G -95 0.893380536724 K -96 0.908524006519 M -97 0.921180072415 H -98 0.916914268747 I -99 0.905520103935 T -100 0.889323880406 L -101 0.864503094756 C -102 0.836790526831 D -103 0.833069687362 F -104 0.851581126872 I -105 0.883649841392 V -106 0.891924511404 P -107 0.881147832803 W -108 0.84128715632 D -109 0.765452299045 T -110 0.766713499521 L -111 0.80142287971 S -112 0.895909920889 T -113 0.913307930616 T -114 0.910851624422 Q -115 0.905066701943 K -116 0.892846009667 K -117 0.877998229811 S -118 0.8440148236 L -119 0.797062209837 N -120 0.734574400138 H -121 0.690022529564 R -122 0.621043020886 Y -123 0.5310846613 Q -124 0.440043802891 M -125 0.385097201633 G -126 0.364401391189 C -127 0.360539168968 E - -pH -6.70 diff --git a/train_model/shifts/4215.tab b/train_model/shifts/4215.tab deleted file mode 100644 index 8cc0435..0000000 --- a/train_model/shifts/4215.tab +++ /dev/null @@ -1,966 +0,0 @@ -REMARK 42 P CA 63.160 25.420 15.248 -REMARK 42 P HA 4.570 25.420 15.248 -REMARK 42 P CB 31.960 25.420 15.248 -REMARK 42 P CG 27.400 25.420 15.248 -REMARK 42 P C 176.865 25.420 15.248 -REMARK 43 H N 122.505 32.473 15.248 -REMARK 43 H HN 8.190 32.473 15.248 -REMARK 43 H HA 4.140 32.473 15.248 -REMARK 43 H CB 30.560 32.473 15.248 -REMARK 44 Y CA 53.960 31.693 15.248 -REMARK 44 Y HA 5.430 31.693 15.248 -REMARK 44 Y CB 35.860 31.693 15.248 -REMARK 44 Y C 175.265 31.693 15.248 -REMARK 93 D N 130.535 32.013 15.248 -REMARK 93 D HN 7.910 32.013 15.248 -REMARK 93 D CA 52.360 32.013 15.248 -REMARK 93 D HA 4.530 32.013 15.248 -REMARK 93 D CB 42.160 32.013 15.248 -REMARK 93 D C 176.665 32.013 15.248 -REMARK 94 K N 127.444 41.977 15.248 -REMARK 94 K HN 9.908 41.977 15.248 -REMARK 94 K CA 58.660 41.977 15.248 -REMARK 94 K HA 4.040 41.977 15.248 -REMARK 94 K CB 32.560 41.977 15.248 -REMARK 94 K CG 23.600 41.977 15.248 -REMARK 94 K C 177.765 41.977 15.248 -REMARK 95 N N 118.085 43.563 15.248 -REMARK 95 N HN 8.840 43.563 15.248 -REMARK 95 N CA 55.160 43.563 15.248 -REMARK 95 N HA 4.720 43.563 15.248 -REMARK 95 N CB 38.660 43.563 15.248 -REMARK 95 N C 177.165 43.563 15.248 -REMARK 96 K N 119.753 33.937 15.248 -REMARK 96 K HN 8.303 33.937 15.248 -REMARK 96 K CA 56.560 33.937 15.248 -REMARK 96 K HA 4.060 33.937 15.248 -REMARK 96 K CB 33.960 33.937 15.248 -REMARK 96 K CG 23.200 33.937 15.248 -REMARK 96 K C 176.165 33.937 15.248 -REMARK 97 K N 116.139 27.777 15.248 -REMARK 97 K HN 8.096 27.777 15.248 -REMARK 97 K CA 56.960 27.777 15.248 -REMARK 97 K HA 3.590 27.777 15.248 -REMARK 97 K CB 28.360 27.777 15.248 -REMARK 97 K CG 23.400 27.777 15.248 -REMARK 97 K C 174.965 27.777 15.248 - -DATA SEQUENCE SSSFDKGKYK KGDDASYFEP TGPYLMVNVT GVDSKGNELL SPHYVEFPIK -DATA SEQUENCE PGTTLTKEKI EYYVEWALDA TAYKEFRVVE LDPSAKIEVT YYDKNKKKEE -DATA SEQUENCE TKSFPITEKG FVVPDLSEHI KNPGFNLITK VVIEKK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 S CA 58.160 - 1 S HA 4.580 - 1 S CB 63.960 - 1 S C 174.465 - 2 S N 123.345 - 2 S HN 8.090 - 2 S CA 57.460 - 2 S HA 4.110 - 2 S CB 63.660 - 2 S C 179.265 - 3 S N 120.775 - 3 S HN 8.570 - 3 S CA 58.460 - 3 S HA 4.370 - 3 S CB 63.560 - 3 S C 174.465 - 4 F N 121.963 - 4 F HN 8.133 - 4 F CA 57.760 - 4 F HA 4.580 - 4 F CB 39.460 - 4 F C 175.465 - 5 D N 122.338 - 5 D HN 8.092 - 5 D CA 54.260 - 5 D HA 4.560 - 5 D CB 41.260 - 5 D C 176.365 - 6 K N 122.354 - 6 K HN 8.153 - 6 K CA 56.860 - 6 K HA 4.170 - 6 K CB 32.560 - 6 K CG 24.560 - 6 K C 177.465 - 7 G N 108.994 - 7 G HN 8.337 - 7 G CA 45.260 - 7 G HA2 3.900 - 7 G HA3 3.900 - 7 G C 174.365 - 8 K N 120.582 - 8 K HN 7.840 - 8 K CA 56.460 - 8 K HA 4.220 - 8 K CB 33.060 - 8 K CG 24.560 - 8 K C 176.265 - 9 Y N 120.453 - 9 Y HN 7.973 - 9 Y CA 57.560 - 9 Y HA 4.530 - 9 Y CB 38.660 - 9 Y C 175.465 - 10 K N 123.761 - 10 K HN 8.035 - 10 K CA 55.660 - 10 K HA 4.260 - 10 K CB 33.260 - 10 K CG 24.560 - 10 K C 175.865 - 11 K N 123.607 - 11 K HN 8.245 - 11 K CA 56.160 - 11 K HA 4.230 - 11 K CB 33.260 - 11 K CG 24.460 - 11 K C 177.165 - 12 G N 110.985 - 12 G HN 8.360 - 12 G CA 45.360 - 12 G HA2 3.920 - 12 G HA3 3.920 - 12 G C 174.065 - 13 D N 120.742 - 13 D HN 8.224 - 13 D CA 54.260 - 13 D HA 4.610 - 13 D CB 41.260 - 13 D C 176.265 - 14 D N 120.524 - 14 D HN 8.222 - 14 D CA 54.360 - 14 D HA 4.560 - 14 D CB 39.360 - 14 D C 176.265 - 15 A N 124.602 - 15 A HN 8.211 - 15 A CA 52.760 - 15 A HA 4.260 - 15 A CB 19.060 - 15 A C 177.965 - 16 S N 114.646 - 16 S HN 8.186 - 16 S CA 58.260 - 16 S HA 4.360 - 16 S CB 63.660 - 16 S C 174.065 - 17 Y N 122.354 - 17 Y HN 7.862 - 17 Y CA 57.960 - 17 Y HA 4.430 - 17 Y CB 38.660 - 17 Y C 174.965 - 18 F N 123.302 - 18 F HN 7.822 - 18 F CA 56.960 - 18 F HA 4.510 - 18 F CB 40.060 - 18 F C 174.365 - 19 E N 124.558 - 19 E HN 8.029 - 19 E CA 53.860 - 19 E HA 4.400 - 19 E CB 29.960 - 19 E CG 35.860 - 20 P CA 63.160 - 20 P HA 4.360 - 20 P CB 32.360 - 20 P CG 27.260 - 20 P C 177.265 - 21 T N 113.040 - 21 T HN 8.302 - 21 T CA 61.660 - 21 T HA 4.390 - 21 T CB 69.960 - 21 T C 174.565 - 22 G N 111.798 - 22 G HN 7.813 - 22 G CA 44.760 - 22 G HA2 4.600 - 22 G HA3 4.220 - 23 P CA 62.560 - 23 P HA 5.040 - 23 P CB 32.160 - 23 P CG 27.460 - 23 P C 176.165 - 24 Y N 118.506 - 24 Y HN 8.633 - 24 Y CA 55.560 - 24 Y HA 5.403 - 24 Y CB 40.360 - 24 Y C 171.765 - 25 L N 123.602 - 25 L HN 9.618 - 25 L CA 52.760 - 25 L HA 5.322 - 25 L CB 45.260 - 25 L CG 27.460 - 25 L C 175.165 - 26 M N 130.090 - 26 M HN 9.416 - 26 M CA 54.560 - 26 M HA 5.090 - 26 M CB 33.060 - 26 M CG 33.160 - 26 M C 174.265 - 27 V N 126.405 - 27 V HN 9.074 - 27 V CA 62.260 - 27 V HA 4.588 - 27 V CB 33.260 - 27 V C 172.765 - 28 N N 128.987 - 28 N HN 9.000 - 28 N CA 51.560 - 28 N HA 5.370 - 28 N CB 40.760 - 28 N C 174.865 - 29 V N 117.514 - 29 V HN 8.850 - 29 V CA 58.360 - 29 V HA 5.400 - 29 V CB 34.760 - 29 V C 175.165 - 30 T N 119.895 - 30 T HN 7.970 - 30 T CA 61.860 - 30 T HA 4.440 - 30 T CB 70.760 - 30 T C 174.065 - 31 G N 114.975 - 31 G HN 9.130 - 31 G CA 45.160 - 31 G HA2 5.090 - 31 G HA3 3.140 - 31 G C 172.565 - 32 V N 122.515 - 32 V HN 9.260 - 32 V CA 57.860 - 32 V HA 5.390 - 32 V CB 35.660 - 32 V C 174.265 - 33 D N 118.265 - 33 D HN 8.405 - 33 D CA 51.860 - 33 D HA 5.300 - 33 D CB 41.860 - 33 D C 179.365 - 34 S N 113.021 - 34 S HN 8.450 - 34 S CA 60.760 - 34 S HA 4.100 - 34 S CB 63.060 - 34 S C 174.365 - 35 K N 121.075 - 35 K HN 7.977 - 35 K CA 55.060 - 35 K HA 4.500 - 35 K CB 32.660 - 35 K CG 24.760 - 35 K C 176.965 - 36 G N 108.629 - 36 G HN 8.050 - 36 G CA 44.960 - 36 G HA2 4.272 - 36 G HA3 3.450 - 36 G C 174.665 - 37 N N 121.275 - 37 N HN 8.770 - 37 N CA 53.160 - 37 N HA 4.580 - 37 N CB 38.460 - 37 N C 175.165 - 38 E N 123.379 - 38 E HN 8.876 - 38 E CA 58.260 - 38 E HA 4.130 - 38 E CB 29.760 - 38 E CG 36.960 - 38 E C 175.865 - 39 L N 127.985 - 39 L HN 8.966 - 39 L CA 55.160 - 39 L HA 4.500 - 39 L CB 45.060 - 39 L CG 27.060 - 39 L C 176.465 - 40 L N 119.555 - 40 L HN 7.770 - 40 L CA 54.460 - 40 L HA 4.530 - 40 L CB 45.560 - 40 L CG 27.060 - 40 L C 174.965 - 41 S N 122.695 - 41 S HN 8.660 - 41 S CA 56.260 - 41 S HA 4.880 - 41 S CB 62.360 - 45 V N 121.835 - 45 V HN 8.220 - 45 V CA 60.960 - 45 V HA 4.230 - 45 V CB 35.760 - 45 V C 173.165 - 46 E N 122.806 - 46 E HN 7.950 - 46 E HA 5.410 - 46 E CB 35.360 - 46 E CG 26.760 - 46 E C 175.665 - 47 F N 120.905 - 47 F HN 9.249 - 47 F CA 54.560 - 47 F HA 5.000 - 47 F CB 41.660 - 48 P CA 63.260 - 48 P HA 4.704 - 48 P CB 32.160 - 48 P CG 27.760 - 48 P C 176.665 - 49 I N 117.992 - 49 I HN 7.940 - 49 I CA 59.060 - 49 I HA 4.720 - 49 I CB 42.560 - 49 I C 173.865 - 50 K N 121.455 - 50 K HN 8.011 - 50 K CA 52.560 - 50 K HA 4.880 - 50 K CB 34.060 - 50 K CG 24.460 - 51 P CA 63.260 - 51 P HA 3.970 - 51 P CB 31.560 - 51 P CG 28.060 - 51 P C 176.865 - 52 G N 111.563 - 52 G HN 9.123 - 52 G CA 45.060 - 52 G HA2 4.300 - 52 G HA3 3.450 - 52 G C 174.565 - 53 T N 114.345 - 53 T HN 7.284 - 53 T CA 62.060 - 53 T HA 4.300 - 53 T CB 70.560 - 53 T C 172.965 - 54 T N 119.595 - 54 T HN 8.599 - 54 T CA 61.660 - 54 T HA 4.670 - 54 T CB 68.960 - 54 T C 174.665 - 55 L N 129.549 - 55 L HN 8.472 - 55 L CA 53.660 - 55 L HA 4.329 - 55 L CB 41.460 - 55 L CG 26.360 - 55 L C 174.965 - 56 T N 113.636 - 56 T HN 6.648 - 56 T CA 59.560 - 56 T HA 4.300 - 56 T CB 71.660 - 57 K CA 60.660 - 57 K HA 3.680 - 57 K CB 32.960 - 57 K CG 24.260 - 57 K C 174.665 - 58 E N 117.788 - 58 E HN 8.595 - 58 E CA 59.360 - 58 E HA 4.040 - 58 E CB 29.360 - 58 E CG 36.260 - 58 E C 178.865 - 59 K N 119.801 - 59 K HN 7.435 - 59 K CA 58.260 - 59 K HA 3.900 - 59 K CB 32.660 - 59 K CG 24.560 - 59 K C 178.265 - 60 I N 119.265 - 60 I HN 8.354 - 60 I CA 64.160 - 60 I HA 3.800 - 60 I CB 36.360 - 60 I C 177.865 - 61 E N 119.769 - 61 E HN 8.703 - 61 E CA 60.860 - 61 E HA 3.670 - 61 E CB 29.060 - 61 E CG 37.760 - 61 E C 178.765 - 62 Y N 120.665 - 62 Y HN 7.491 - 62 Y CA 61.160 - 62 Y HA 4.220 - 62 Y CB 36.660 - 62 Y C 177.665 - 63 Y N 120.234 - 63 Y HN 7.893 - 63 Y CA 60.860 - 63 Y HA 3.920 - 63 Y CB 37.060 - 63 Y C 178.465 - 64 V N 119.206 - 64 V HN 8.498 - 64 V CA 67.360 - 64 V HA 3.610 - 64 V CB 31.160 - 64 V C 177.265 - 65 E N 121.278 - 65 E HN 8.351 - 65 E CA 60.560 - 65 E HA 3.790 - 65 E CB 29.460 - 65 E CG 37.360 - 65 E C 178.465 - 66 W N 121.053 - 66 W HN 8.446 - 66 W CA 60.160 - 66 W HA 4.390 - 66 W CB 29.160 - 67 A N 122.475 - 67 A HN 8.670 - 67 A CA 55.560 - 67 A HA 4.310 - 67 A CB 18.160 - 68 L N 119.555 - 68 L HN 8.370 - 68 L CA 58.160 - 68 L HA 3.960 - 68 L CB 41.260 - 68 L CG 26.560 - 69 D N 120.775 - 69 D HN 8.570 - 69 D CA 53.960 - 69 D HA 4.590 - 69 D CB 40.360 - 69 D C 177.565 - 70 A N 120.690 - 70 A HN 8.022 - 70 A CA 53.760 - 70 A HA 4.180 - 70 A CB 18.160 - 70 A C 178.765 - 71 T N 111.795 - 71 T HN 7.550 - 71 T CA 63.760 - 71 T HA 4.360 - 71 T CB 70.160 - 71 T C 173.965 - 72 A N 127.236 - 72 A HN 8.598 - 72 A CA 54.260 - 72 A HA 4.580 - 72 A CB 19.160 - 72 A C 176.365 - 73 Y N 124.345 - 73 Y HN 8.308 - 73 Y CA 63.160 - 73 Y HA 4.470 - 73 Y CB 37.960 - 74 K CA 55.660 - 74 K HA 4.020 - 74 K CB 32.560 - 74 K CG 23.760 - 74 K C 175.765 - 75 E N 117.665 - 75 E HN 7.790 - 75 E CA 57.560 - 75 E HA 4.130 - 75 E CB 31.460 - 75 E CG 36.460 - 75 E C 177.065 - 76 F N 117.730 - 76 F HN 8.751 - 76 F CA 57.060 - 76 F HA 5.270 - 76 F CB 43.060 - 76 F C 173.965 - 77 R N 118.751 - 77 R HN 9.184 - 77 R CA 53.160 - 77 R HA 4.810 - 77 R CB 33.660 - 77 R CG 27.160 - 77 R C 175.465 - 78 V N 123.638 - 78 V HN 8.940 - 78 V CA 63.860 - 78 V HA 3.760 - 78 V CB 32.160 - 78 V C 175.665 - 79 V N 129.548 - 79 V HN 9.184 - 79 V CA 64.360 - 79 V HA 3.950 - 79 V CB 32.660 - 79 V C 176.465 - 80 E N 114.394 - 80 E HN 7.484 - 80 E CA 55.760 - 80 E HA 4.560 - 80 E CB 32.660 - 80 E CG 35.360 - 80 E C 174.665 - 81 L N 125.958 - 81 L HN 9.068 - 81 L CA 54.760 - 81 L HA 4.440 - 81 L CB 42.860 - 81 L CG 27.960 - 81 L C 176.065 - 82 D N 123.805 - 82 D HN 7.630 - 82 D CA 52.860 - 82 D HA 4.670 - 82 D CB 42.860 - 83 P CA 64.560 - 83 P HA 4.490 - 83 P CB 32.160 - 83 P CG 26.960 - 83 P C 177.765 - 84 S N 114.835 - 84 S HN 8.935 - 84 S CA 58.360 - 84 S HA 4.510 - 84 S CB 64.060 - 84 S C 174.665 - 85 A N 126.240 - 85 A HN 7.811 - 85 A CA 53.360 - 85 A HA 4.320 - 85 A CB 19.360 - 85 A C 176.465 - 86 K N 118.773 - 86 K HN 8.365 - 86 K CA 54.460 - 86 K HA 4.790 - 86 K CB 35.660 - 86 K CG 23.760 - 86 K C 174.365 - 87 I N 120.283 - 87 I HN 8.586 - 87 I CA 58.960 - 87 I HA 5.060 - 87 I CB 38.660 - 87 I C 175.665 - 88 E N 126.144 - 88 E HN 8.774 - 88 E CA 54.560 - 88 E HA 5.690 - 88 E CB 34.560 - 88 E CG 37.460 - 88 E C 174.665 - 89 V N 122.733 - 89 V HN 8.917 - 89 V CA 59.160 - 89 V HA 4.810 - 89 V CB 35.360 - 89 V C 172.065 - 90 T N 125.148 - 90 T HN 8.576 - 90 T CA 60.960 - 90 T HA 5.570 - 90 T CB 70.960 - 90 T C 173.365 - 91 Y N 122.870 - 91 Y HN 8.660 - 91 Y CA 55.360 - 91 Y HA 4.860 - 91 Y CB 40.260 - 91 Y C 171.565 - 92 Y N 122.065 - 92 Y HN 8.967 - 92 Y CA 58.060 - 92 Y HA 4.310 - 92 Y CB 38.560 - 92 Y C 174.105 - 98 K N 114.084 - 98 K HN 6.853 - 98 K CA 54.560 - 98 K HA 4.480 - 98 K CB 35.560 - 98 K CG 22.960 - 98 K C 174.265 - 99 E N 122.386 - 99 E HN 8.567 - 99 E CA 56.560 - 99 E HA 4.500 - 99 E CB 30.260 - 99 E CG 37.560 - 99 E C 175.365 - 100 E N 127.733 - 100 E HN 8.838 - 100 E CA 54.260 - 100 E HA 4.510 - 100 E CB 33.260 - 100 E CG 35.460 - 100 E C 174.165 - 101 T N 117.922 - 101 T HN 8.170 - 101 T CA 61.060 - 101 T HA 5.360 - 101 T CB 71.460 - 101 T C 173.865 - 102 K N 127.220 - 102 K HN 9.086 - 102 K CA 54.060 - 102 K HA 4.530 - 102 K CB 35.060 - 102 K CG 24.760 - 102 K C 174.165 - 103 S N 115.947 - 103 S HN 7.885 - 103 S CA 56.260 - 103 S HA 5.350 - 103 S CB 65.160 - 103 S C 173.365 - 104 F N 123.816 - 104 F HN 9.357 - 104 F CA 54.160 - 104 F HA 4.760 - 104 F CB 40.760 - 105 P CA 61.860 - 105 P HA 4.700 - 105 P CB 32.560 - 105 P CG 26.860 - 105 P C 175.765 - 106 I N 121.984 - 106 I HN 8.516 - 106 I CA 60.760 - 106 I HA 4.460 - 106 I CB 36.460 - 106 I C 176.165 - 107 T N 116.760 - 107 T HN 8.331 - 107 T CA 58.960 - 107 T HA 4.920 - 107 T CB 72.860 - 107 T C 175.265 - 108 E N 123.697 - 108 E HN 9.240 - 108 E CA 59.760 - 108 E HA 4.250 - 108 E CB 29.460 - 108 E CG 36.460 - 108 E C 178.565 - 109 K N 117.376 - 109 K HN 8.347 - 109 K CA 57.260 - 109 K HA 4.140 - 109 K CB 32.660 - 109 K CG 25.060 - 109 K C 177.965 - 110 G N 105.905 - 110 G HN 7.677 - 110 G CA 45.260 - 110 G HA2 4.230 - 110 G HA3 3.800 - 110 G C 172.065 - 111 F N 114.131 - 111 F HN 7.110 - 111 F CA 53.960 - 111 F HA 5.090 - 111 F CB 42.060 - 111 F C 172.365 - 112 V N 122.863 - 112 V HN 8.511 - 112 V CA 61.160 - 112 V HA 4.059 - 112 V CB 32.160 - 112 V C 176.465 - 113 V N 130.314 - 113 V HN 8.614 - 113 V CA 60.960 - 113 V HA 3.540 - 113 V CB 32.160 - 114 P CA 62.160 - 114 P HA 4.573 - 114 P CB 32.360 - 114 P CG 27.160 - 114 P C 176.665 - 115 D N 117.939 - 115 D HN 8.594 - 115 D CA 52.860 - 115 D HA 4.700 - 115 D CB 40.460 - 115 D C 176.965 - 116 L N 128.715 - 116 L HN 9.024 - 116 L CA 53.760 - 116 L HA 4.670 - 116 L CB 41.660 - 116 L CG 26.560 - 116 L C 177.865 - 117 S N 117.659 - 117 S HN 8.380 - 117 S CA 62.460 - 117 S HA 4.220 - 117 S CB 62.860 - 117 S C 175.565 - 118 E N 123.061 - 118 E HN 8.713 - 118 E CA 58.660 - 118 E HA 3.930 - 118 E CB 29.360 - 118 E CG 35.560 - 118 E C 176.265 - 119 H N 116.503 - 119 H HN 8.050 - 119 H CA 56.760 - 119 H HA 4.790 - 119 H CB 33.760 - 119 H C 176.765 - 120 I N 118.709 - 120 I HN 8.199 - 120 I CA 59.260 - 120 I HA 4.580 - 120 I CB 39.860 - 120 I C 173.365 - 121 K N 125.983 - 121 K HN 8.707 - 121 K CA 57.860 - 121 K HA 4.140 - 121 K CB 32.660 - 121 K CG 25.160 - 121 K C 176.165 - 122 N N 114.855 - 122 N HN 8.050 - 122 N CA 50.460 - 122 N HA 4.670 - 122 N CB 37.560 - 123 P CA 63.060 - 123 P HA 4.200 - 123 P CB 31.260 - 123 P CG 27.160 - 123 P C 174.265 - 124 G N 107.698 - 124 G HN 8.029 - 124 G CA 44.060 - 124 G HA2 3.150 - 124 G HA3 2.720 - 124 G C 172.665 - 125 F N 126.461 - 125 F HN 9.160 - 125 F CA 56.760 - 125 F HA 4.410 - 125 F CB 37.860 - 125 F C 174.665 - 126 N N 123.638 - 126 N HN 9.615 - 126 N CA 53.760 - 126 N HA 5.320 - 126 N CB 40.960 - 126 N C 174.665 - 127 L N 126.645 - 127 L HN 9.345 - 127 L CA 53.760 - 127 L HA 4.900 - 127 L CB 43.260 - 127 L CG 27.660 - 127 L C 174.265 - 128 I N 129.282 - 128 I HN 8.992 - 128 I CA 59.960 - 128 I HA 5.050 - 128 I CB 38.360 - 128 I C 176.265 - 129 T N 118.975 - 129 T HN 7.830 - 129 T CA 60.260 - 129 T HA 4.900 - 129 T CB 68.760 - 129 T C 172.365 - 130 K N 124.161 - 130 K HN 8.471 - 130 K CA 55.460 - 130 K HA 5.350 - 130 K CB 34.560 - 130 K CG 25.660 - 130 K C 175.965 - 131 V N 120.561 - 131 V HN 8.811 - 131 V CA 59.460 - 131 V HA 4.640 - 131 V CB 35.160 - 131 V C 173.565 - 132 V N 129.031 - 132 V HN 8.861 - 132 V CA 61.660 - 132 V HA 4.720 - 132 V CB 31.360 - 132 V C 176.465 - 133 I N 122.883 - 133 I HN 9.043 - 133 I CA 58.660 - 133 I HA 5.400 - 133 I CB 42.460 - 133 I C 173.965 - 134 E N 116.961 - 134 E HN 8.471 - 134 E CA 53.860 - 134 E HA 4.790 - 134 E CB 33.660 - 134 E CG 35.660 - 134 E C 175.065 - 135 K N 125.445 - 135 K HN 8.930 - 135 K CA 56.960 - 135 K HA 4.180 - 135 K CB 32.360 - 135 K CG 24.760 - 135 K C 176.465 - 136 K N 130.830 - 136 K HN 7.990 - 136 K CA 58.660 - 136 K HA 3.930 - 136 K CB 33.387 - 136 K CG 26.160 - -S2 -1 0.39826707498 S -2 0.406963155539 S -3 0.454473402576 S -4 0.501044739689 F -5 0.533106020889 D -6 0.3793979006 K -7 0.307795787755 G -8 0.293518682285 K -9 0.396093847099 Y -10 0.435946587899 K -11 0.464370368308 K -12 0.517391636629 G -13 0.619644270808 D -14 0.59784388668 D -15 0.408454264714 A -16 0.348883017922 S -17 0.344887759368 Y -18 0.439815863264 F -19 0.392546523549 E -20 0.414605918595 P -21 0.478173680768 T -22 0.689725079021 G -23 0.818776663027 P -24 0.902286876297 Y -25 0.918454485719 L -26 0.9083710674 M -27 0.901798328477 V -28 0.890472083485 N -29 0.892681554966 V -30 0.891175829167 T -31 0.906910504817 G -32 0.913895067274 V -33 0.889873277392 D -34 0.825881270738 S -35 0.746728742032 K -36 0.701130879213 G -37 0.683570927079 N -38 0.715612665378 E -39 0.756257756531 L -40 0.808760962945 L -41 0.833142639007 S -45 0.853483873383 V -46 0.844875487908 E -47 0.830264567863 F -48 0.828584494256 P -49 0.839977940511 I -50 0.832216157348 K -51 0.802142400904 P -52 0.763840502335 G -53 0.758007319291 T -54 0.777207935783 T -55 0.825122772586 L -56 0.865337841429 T -57 0.892258114133 K -58 0.890067479302 E -59 0.890210598289 K -60 0.892843645748 I -61 0.905211654543 E -62 0.905043997028 Y -63 0.907703738639 Y -64 0.904366098224 V -65 0.904524468848 E -66 0.893638975475 W -67 0.879694273724 A -68 0.851601225664 L -69 0.805543947128 D -70 0.764808391902 A -71 0.760178596759 T -72 0.77764101583 A -73 0.802070548741 Y -74 0.805784540299 K -75 0.826739024457 E -76 0.847063977309 F -77 0.858491900337 R -78 0.841220845374 V -79 0.814693335937 V -80 0.801017515747 E -81 0.775060007576 L -82 0.741777472118 D -83 0.651737681213 P -84 0.651952695092 S -85 0.691286645279 A -86 0.820722689096 K -87 0.88382416447 I -88 0.913056476654 E -89 0.921982031906 V -90 0.909725153309 T -91 0.873206008918 Y -92 0.796932216432 Y -98 0.863110921669 K -99 0.835859326746 E -100 0.841060167769 E -101 0.856224429683 T -102 0.868822773761 K -103 0.856103603868 S -104 0.823748923239 F -105 0.812812040135 P -106 0.814158227125 I -107 0.832043729174 T -108 0.827479203177 E -109 0.831894095546 K -110 0.83432998649 G -111 0.854499490889 F -112 0.819905125777 V -113 0.793630609678 V -114 0.759930311388 P -115 0.772153133128 D -116 0.793279820231 L -117 0.820006345178 S -118 0.837770107078 E -119 0.833168639844 H -120 0.824469024406 I -121 0.799979203936 K -122 0.811224970726 N -123 0.82856472687 P -124 0.857955805209 G -125 0.864051940523 F -126 0.873499683806 N -127 0.887799591464 L -128 0.88985089464 I -129 0.887026926261 T -130 0.8779241502 K -131 0.886983965104 V -132 0.892971082183 V -133 0.894476938153 I -134 0.861400363205 E -135 0.812373667073 K -136 0.783672419534 K - -pH -6.70 diff --git a/train_model/shifts/4236.tab b/train_model/shifts/4236.tab deleted file mode 100644 index a61fd6a..0000000 --- a/train_model/shifts/4236.tab +++ /dev/null @@ -1,1316 +0,0 @@ -REMARK 139 K N 112.747 82.013 49.762 -REMARK 139 K HN 7.850 82.013 49.762 -REMARK 139 K HA 4.500 82.013 49.762 -REMARK 139 K CA 56.700 82.013 49.762 -REMARK 139 K C 178.750 82.013 49.762 -REMARK 139 K CB 34.173 82.013 49.762 -REMARK 140 T N 107.467 85.660 49.762 -REMARK 140 T HN 7.830 85.660 49.762 -REMARK 140 T HA 4.660 85.660 49.762 -REMARK 140 T CA 62.800 85.660 49.762 -REMARK 140 T C 174.930 85.660 49.762 -REMARK 140 T CB 70.983 85.660 49.762 -REMARK 141 D N 121.937 86.457 49.762 -REMARK 141 D HN 8.320 86.457 49.762 -REMARK 141 D HA 5.320 86.457 49.762 -REMARK 141 D CA 50.670 86.457 49.762 -REMARK 141 D CB 42.053 86.457 49.762 -REMARK 141 D C 173.500 86.457 49.762 -REMARK 142 P CA 62.580 83.217 49.762 -REMARK 142 P C 176.880 83.217 49.762 -REMARK 142 P CB 31.633 83.217 49.762 -REMARK 203 N N 123.687 79.653 49.762 -REMARK 203 N HN 7.410 79.653 49.762 -REMARK 203 N HA 4.470 79.653 49.762 -REMARK 203 N CA 55.250 79.653 49.762 -REMARK 203 N CB 40.633 79.653 49.762 -REMARK 203 N C 179.500 79.653 49.762 - -DATA SEQUENCE MNRSIFNVIL GGFGSEGGVA AAGGAAGDRS VKAGSAEDAA FIMKNASKVI -DATA SEQUENCE IVPGYGMAVA QAQHALREMA DVLKKEGVEV SYAIHPVAGR MPGHMNVLLA -DATA SEQUENCE EANVPYDEVF ELEEINSSFQ TADVAFVIGA NDVTNPAAKT DPSSPIYGMP -DATA SEQUENCE ILDVEKAGTV LFIKRSMASG YAGVENELFF RNNTMMLFGD AKKMTEQIVQ -DATA SEQUENCE AMN - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 13 F CA 57.360 - 13 F HN 8.240 - 13 F N 120.427 - 13 F C 176.460 - 13 F HA 4.660 - 13 F CB 40.003 - 14 G N 111.347 - 14 G HN 8.510 - 14 G CA 45.250 - 14 G HA2 4.600 - 14 G HA3 4.600 - 14 G C 174.330 - 15 S N 116.147 - 15 S HN 8.230 - 15 S CA 58.490 - 15 S HA 4.510 - 15 S C 174.920 - 15 S CB 63.813 - 16 E C 177.130 - 16 E CB 29.803 - 16 E N 123.227 - 16 E HN 8.670 - 16 E HA 4.360 - 16 E CA 56.490 - 17 G HA2 4.020 - 17 G HA3 4.020 - 17 G CA 45.310 - 17 G C 174.740 - 17 G N 109.017 - 17 G HN 8.440 - 18 G HN 8.230 - 18 G HA2 4.010 - 18 G HA3 4.010 - 18 G CA 45.190 - 18 G C 174.230 - 18 G N 109.057 - 19 V HN 8.010 - 19 V HA 4.150 - 19 V CA 62.190 - 19 V C 176.120 - 19 V N 119.707 - 20 A HN 8.390 - 20 A HA 4.320 - 20 A CA 52.460 - 20 A C 177.560 - 20 A CB 18.673 - 20 A N 127.967 - 21 A HN 8.200 - 21 A HA 4.310 - 21 A CA 52.350 - 21 A C 177.560 - 21 A CB 19.003 - 21 A N 123.897 - 22 A N 123.817 - 22 A HN 8.260 - 22 A HA 4.320 - 22 A CA 52.460 - 22 A C 178.310 - 22 A CB 18.743 - 23 G N 108.387 - 23 G HN 8.360 - 23 G HA2 3.990 - 23 G HA3 3.990 - 23 G CA 45.310 - 23 G C 174.420 - 24 G N 108.557 - 24 G HN 8.200 - 24 G HA2 4.010 - 24 G HA3 4.010 - 24 G CA 45.090 - 24 G C 174.040 - 25 A N 124.497 - 25 A HN 8.280 - 25 A HA 4.370 - 25 A CA 52.180 - 25 A C 177.690 - 25 A CB 19.053 - 26 A N 123.597 - 26 A HN 8.350 - 26 A HA 4.320 - 26 A CA 52.630 - 26 A C 178.370 - 26 A CB 18.693 - 27 G N 108.127 - 27 G HN 8.260 - 27 G HA2 3.980 - 27 G HA3 3.980 - 27 G CA 45.250 - 27 G C 173.990 - 28 D N 120.867 - 28 D HN 8.220 - 28 D HA 4.640 - 28 D CA 54.360 - 28 D C 176.180 - 28 D CB 41.123 - 29 R N 121.507 - 29 R HN 8.170 - 29 R HA 4.420 - 29 R CA 55.700 - 29 R C 175.550 - 29 R CB 31.093 - 30 S N 117.657 - 30 S HN 8.510 - 30 S HA 4.850 - 30 S CA 57.940 - 30 S C 173.670 - 30 S CB 64.843 - 31 V N 118.867 - 31 V HN 8.300 - 31 V HA 4.530 - 31 V CA 60.390 - 31 V C 175.550 - 31 V CB 33.863 - 32 K N 128.337 - 32 K HN 9.310 - 32 K HA 4.570 - 32 K CA 55.590 - 32 K C 173.980 - 32 K CB 31.533 - 33 A N 129.707 - 33 A HN 8.500 - 33 A HA 5.260 - 33 A CA 50.560 - 33 A C 177.930 - 33 A CB 20.333 - 34 G N 110.507 - 34 G HN 8.670 - 34 G HA2 4.810 - 34 G HA3 4.810 - 34 G C 172.170 - 35 S N 114.877 - 35 S HN 8.950 - 35 S HA 4.980 - 35 S CA 55.590 - 35 S C 175.120 - 35 S CB 67.693 - 36 A N 123.307 - 36 A HN 9.130 - 36 A HA 3.940 - 36 A CA 55.370 - 36 A C 179.200 - 36 A CB 18.563 - 37 E N 116.077 - 37 E HN 8.650 - 37 E HA 3.840 - 37 E CA 60.560 - 37 E C 179.370 - 37 E CB 28.463 - 38 D N 121.657 - 38 D HN 7.830 - 38 D HA 4.510 - 38 D CA 57.390 - 38 D C 178.560 - 38 D CB 40.823 - 39 A N 121.047 - 39 A HN 7.920 - 39 A HA 3.960 - 39 A CA 54.920 - 39 A C 178.440 - 39 A CB 19.073 - 40 A N 119.567 - 40 A HN 8.480 - 40 A HA 3.840 - 40 A CA 55.200 - 40 A C 178.250 - 40 A CB 18.923 - 41 F N 117.387 - 41 F HN 7.730 - 41 F HA 3.950 - 41 F CA 61.620 - 41 F C 178.010 - 41 F CB 38.763 - 42 I N 118.577 - 42 I HN 7.990 - 42 I HA 3.620 - 42 I CA 64.420 - 42 I C 178.760 - 42 I CB 38.713 - 43 M N 116.687 - 43 M HN 8.080 - 43 M HA 3.890 - 43 M CA 60.110 - 43 M C 176.870 - 43 M CB 33.813 - 44 K N 116.017 - 44 K HN 8.190 - 44 K HA 3.820 - 44 K CA 59.170 - 44 K C 176.560 - 44 K CB 31.733 - 45 N N 113.727 - 45 N HN 6.780 - 45 N HA 4.660 - 45 N CA 52.960 - 45 N C 173.670 - 45 N CB 39.583 - 46 A N 123.907 - 46 A HN 7.120 - 46 A HA 4.340 - 46 A CA 51.450 - 46 A C 175.870 - 46 A CB 20.563 - 47 S N 113.697 - 47 S HN 8.760 - 47 S HA 4.850 - 47 S CA 60.160 - 47 S C 175.870 - 47 S CB 63.903 - 48 K C 174.490 - 48 K CB 35.773 - 48 K N 124.817 - 48 K HN 8.450 - 48 K HA 5.220 - 48 K CA 56.320 - 49 V CA 60.390 - 49 V C 174.240 - 49 V CB 35.393 - 49 V N 127.327 - 49 V HN 8.880 - 49 V HA 4.830 - 50 I CA 59.730 - 50 I C 174.930 - 50 I CB 39.423 - 50 I N 124.937 - 50 I HN 8.370 - 50 I HA 4.630 - 51 I CA 60.900 - 51 I C 174.990 - 51 I CB 38.493 - 51 I N 130.527 - 51 I HN 9.450 - 51 I HA 4.740 - 52 V CA 59.160 - 52 V CB 33.383 - 52 V N 129.227 - 52 V HN 9.650 - 52 V HA 5.080 - 53 P CA 60.950 - 53 P C 175.360 - 53 P CB 33.303 - 53 P HA 5.330 - 54 G CA 44.860 - 54 G C 175.240 - 54 G N 105.937 - 54 G HN 7.350 - 54 G HA2 4.880 - 54 G HA3 4.880 - 55 Y CA 61.060 - 55 Y C 176.310 - 55 Y CB 40.063 - 55 Y N 120.347 - 55 Y HN 9.520 - 55 Y HA 4.090 - 56 G CA 45.310 - 56 G C 174.490 - 56 G N 105.697 - 56 G HN 10.120 - 56 G HA2 2.100 - 56 G HA3 2.320 - 57 M CA 59.500 - 57 M C 177.690 - 57 M CB 32.723 - 57 M N 117.917 - 57 M HN 7.880 - 57 M HA 3.430 - 58 A CA 54.140 - 58 A C 180.510 - 58 A CB 18.443 - 58 A N 119.637 - 58 A HN 6.950 - 58 A HA 3.940 - 59 V CA 65.650 - 59 V C 178.000 - 59 V CB 31.363 - 59 V N 119.507 - 59 V HN 7.650 - 59 V HA 3.570 - 60 A CA 51.790 - 60 A C 176.610 - 60 A CB 21.473 - 60 A N 118.247 - 60 A HN 7.180 - 60 A HA 4.570 - 61 Q CA 56.150 - 61 Q C 177.560 - 61 Q CB 25.653 - 61 Q N 115.127 - 61 Q HN 7.740 - 61 Q HA 4.350 - 62 A CA 52.240 - 62 A C 176.120 - 62 A CB 18.913 - 62 A N 117.917 - 62 A HN 7.880 - 62 A HA 4.320 - 63 Q HN 10.140 - 63 Q HA 3.990 - 63 Q CA 59.610 - 63 Q C 174.930 - 63 Q CB 25.413 - 63 Q N 119.977 - 64 H HN 7.230 - 64 H HA 4.440 - 64 H CA 59.500 - 64 H C 178.250 - 64 H CB 29.543 - 64 H N 121.667 - 65 A HN 8.380 - 65 A HA 4.260 - 65 A CA 54.580 - 65 A C 179.060 - 65 A CB 17.323 - 65 A N 125.237 - 66 L HN 8.360 - 66 L HA 3.990 - 66 L CA 57.270 - 66 L C 177.180 - 66 L CB 42.953 - 66 L N 118.147 - 67 R HN 7.640 - 67 R HA 4.060 - 67 R CA 59.720 - 67 R C 178.880 - 67 R CB 27.403 - 67 R N 119.977 - 68 E HN 7.970 - 68 E HA 4.050 - 68 E CA 59.950 - 68 E C 179.010 - 68 E CB 28.783 - 68 E N 119.647 - 69 M HN 8.240 - 69 M HA 3.660 - 69 M CA 59.560 - 69 M C 177.870 - 69 M CB 33.153 - 69 M N 120.717 - 70 A HN 8.550 - 70 A HA 3.760 - 70 A CA 55.700 - 70 A C 179.380 - 70 A CB 18.693 - 70 A N 122.697 - 71 D HN 8.660 - 71 D HA 4.490 - 71 D CA 57.820 - 71 D C 180.070 - 71 D CB 39.763 - 71 D N 118.647 - 72 V HN 7.950 - 72 V HA 3.720 - 72 V CA 66.760 - 72 V C 178.440 - 72 V CB 31.793 - 72 V N 122.897 - 73 L HN 7.960 - 73 L HA 3.870 - 73 L CA 57.770 - 73 L C 179.510 - 73 L CB 40.743 - 73 L N 119.927 - 74 K HN 8.950 - 74 K HA 4.420 - 74 K CA 60.170 - 74 K C 181.830 - 74 K CB 31.903 - 74 K N 119.947 - 75 K HN 7.940 - 75 K HA 4.150 - 75 K CA 59.170 - 75 K C 178.370 - 75 K CB 31.573 - 75 K N 122.567 - 76 E HN 7.610 - 76 E HA 4.420 - 76 E CA 55.590 - 76 E C 176.500 - 76 E CB 29.093 - 76 E N 117.707 - 77 G HN 7.890 - 77 G HA2 4.330 - 77 G HA3 3.750 - 77 G CA 45.040 - 77 G C 173.980 - 77 G N 107.017 - 78 V HN 7.880 - 78 V HA 3.640 - 78 V CA 62.850 - 78 V C 175.870 - 78 V CB 32.383 - 78 V N 124.727 - 79 E HN 8.030 - 79 E HA 4.410 - 79 E CA 56.490 - 79 E C 175.050 - 79 E CB 29.983 - 79 E N 127.907 - 80 V HN 8.140 - 80 V HA 5.060 - 80 V CA 60.950 - 80 V C 174.870 - 80 V CB 34.713 - 80 V N 126.347 - 81 S HN 7.700 - 81 S HA 5.140 - 81 S CA 56.710 - 81 S C 171.350 - 81 S CB 66.303 - 81 S N 117.477 - 82 Y HN 9.460 - 82 Y HA 5.520 - 82 Y CA 56.540 - 82 Y C 174.110 - 82 Y CB 40.593 - 82 Y N 130.287 - 83 A HN 9.230 - 83 A HA 5.010 - 83 A CA 50.000 - 83 A C 175.110 - 83 A CB 23.323 - 83 A N 125.187 - 84 I HN 9.010 - 84 I HA 4.530 - 84 I CA 57.940 - 84 I C 175.860 - 84 I CB 36.483 - 84 I N 122.727 - 85 H HN 8.820 - 85 H HA 4.810 - 85 H CA 54.250 - 85 H CB 32.313 - 85 H N 131.047 - 86 P CA 65.200 - 86 P C 178.820 - 86 P CB 32.303 - 87 V HN 10.620 - 87 V HA 4.830 - 87 V CA 60.060 - 87 V C 177.500 - 87 V CB 30.983 - 87 V N 113.957 - 88 A HN 8.120 - 88 A HA 4.650 - 88 A CA 53.580 - 88 A C 180.200 - 88 A CB 19.163 - 88 A N 125.257 - 89 G HN 10.210 - 89 G CA 45.250 - 89 G C 175.050 - 89 G N 108.937 - 90 R HN 11.180 - 90 R HA 3.630 - 90 R CA 53.970 - 90 R C 174.290 - 90 R CB 32.003 - 90 R N 123.507 - 91 M HN 7.610 - 91 M HA 4.980 - 91 M C 174.000 - 91 M CA 54.030 - 91 M CB 33.403 - 91 M N 118.797 - 92 P HA 4.770 - 92 P CA 64.080 - 92 P C 178.620 - 92 P CB 31.283 - 93 G HN 9.420 - 93 G HA2 4.100 - 93 G HA3 4.100 - 93 G CA 46.650 - 93 G C 175.120 - 93 G N 114.727 - 94 H HN 7.830 - 94 H HA 4.380 - 94 H CA 57.770 - 94 H C 178.310 - 94 H CB 34.303 - 94 H N 121.117 - 95 M HN 9.110 - 95 M HA 4.250 - 95 M CA 56.710 - 95 M C 177.940 - 95 M CB 34.843 - 95 M N 111.737 - 96 N HN 7.850 - 96 N HA 4.020 - 96 N CA 57.380 - 96 N C 178.440 - 96 N CB 37.723 - 96 N N 115.217 - 97 V HN 7.810 - 97 V HA 3.830 - 97 V CA 65.870 - 97 V C 178.630 - 97 V CB 31.833 - 97 V N 118.167 - 98 L HN 7.390 - 98 L HA 4.090 - 98 L CA 57.550 - 98 L C 179.070 - 98 L CB 41.753 - 98 L N 119.867 - 99 L HN 8.050 - 99 L HA 3.790 - 99 L CA 57.790 - 99 L C 178.820 - 99 L CB 38.733 - 99 L N 117.147 - 100 A HN 7.690 - 100 A HA 4.160 - 100 A CA 55.250 - 100 A C 182.650 - 100 A CB 17.283 - 100 A N 121.747 - 101 E HN 7.950 - 101 E HA 4.070 - 101 E CA 59.050 - 101 E C 177.430 - 101 E CB 29.263 - 101 E N 121.417 - 102 A HN 7.070 - 102 A HA 4.560 - 102 A CA 51.170 - 102 A C 175.680 - 102 A CB 18.723 - 103 N HN 8.010 - 103 N HA 4.290 - 103 N CA 54.190 - 103 N C 175.170 - 103 N CB 36.723 - 103 N N 113.187 - 104 V HN 7.600 - 104 V HA 3.780 - 104 V CA 61.400 - 104 V CB 32.103 - 104 V N 121.827 - 105 P HA 4.280 - 105 P CA 62.850 - 105 P C 177.810 - 105 P CB 32.393 - 106 Y HN 8.200 - 106 Y HA 3.980 - 106 Y CA 61.230 - 106 Y C 177.560 - 106 Y CB 37.753 - 106 Y N 123.017 - 107 D HN 8.100 - 107 D HA 4.280 - 107 D CA 54.420 - 107 D C 176.430 - 107 D CB 39.183 - 107 D N 114.797 - 108 E HN 7.410 - 108 E HA 4.680 - 108 E CA 55.870 - 108 E C 174.050 - 108 E CB 30.393 - 108 E N 117.217 - 109 V HN 7.050 - 109 V HA 4.280 - 109 V CA 62.630 - 109 V C 174.610 - 109 V CB 32.153 - 109 V N 121.407 - 110 F HN 8.930 - 110 F HA 4.850 - 110 F CA 56.590 - 110 F C 174.490 - 110 F CB 44.043 - 110 F N 125.667 - 111 E HN 9.050 - 111 E HA 4.780 - 111 E CA 55.360 - 111 E C 174.360 - 111 E CB 30.923 - 111 E N 121.037 - 112 L HN 7.630 - 112 L HA 3.760 - 112 L CA 60.290 - 112 L C 176.930 - 112 L CB 44.093 - 112 L N 122.317 - 113 E HN 9.300 - 113 E HA 4.050 - 113 E CA 59.890 - 113 E C 178.560 - 113 E CB 28.883 - 113 E N 117.437 - 114 E HN 7.890 - 114 E HA 4.420 - 114 E CA 57.490 - 114 E C 177.560 - 114 E CB 30.743 - 114 E N 116.607 - 115 I HN 7.770 - 115 I HA 4.380 - 115 I CA 58.490 - 115 I C 176.750 - 115 I CB 41.093 - 115 I N 117.357 - 116 N N 123.807 - 116 N HN 8.080 - 116 N HA 5.220 - 116 N CA 55.130 - 116 N C 179.190 - 116 N CB 37.263 - 117 S N 112.647 - 117 S HN 8.550 - 117 S HA 4.420 - 117 S CA 60.280 - 117 S C 175.690 - 117 S CB 62.593 - 118 S N 115.297 - 118 S HN 8.240 - 118 S HA 4.350 - 118 S CA 59.780 - 118 S C 176.620 - 118 S CB 63.303 - 119 F N 119.907 - 119 F HN 7.260 - 119 F HA 3.900 - 119 F CA 63.630 - 119 F C 177.060 - 119 F CB 39.563 - 120 Q N 112.617 - 120 Q HN 8.050 - 120 Q HA 4.160 - 120 Q CA 57.430 - 120 Q C 176.310 - 120 Q CB 28.393 - 121 T N 107.317 - 121 T HN 7.280 - 121 T HA 4.530 - 121 T CA 60.280 - 121 T C 173.540 - 121 T CB 69.143 - 122 A N 125.287 - 122 A HN 7.660 - 122 A HA 4.250 - 122 A CA 51.450 - 122 A C 176.870 - 122 A CB 18.603 - 123 D N 122.467 - 123 D HN 8.540 - 123 D HA 4.760 - 123 D CA 56.590 - 123 D C 177.250 - 123 D CB 42.533 - 124 V N 115.067 - 124 V HN 7.510 - 124 V HA 5.300 - 124 V CA 59.720 - 124 V C 174.420 - 124 V CB 37.403 - 125 A N 129.017 - 125 A HN 8.670 - 125 A HA 5.510 - 125 A CA 49.780 - 125 A C 173.740 - 125 A CB 19.833 - 126 F N 128.597 - 126 F HN 9.420 - 126 F HA 4.640 - 126 F CA 56.760 - 126 F C 172.110 - 126 F CB 39.793 - 127 V N 130.737 - 127 V HN 9.340 - 127 V HA 4.560 - 127 V CA 61.680 - 127 V C 173.730 - 127 V CB 29.893 - 128 I N 124.497 - 128 I HN 8.540 - 128 I HA 4.640 - 128 I CA 56.820 - 128 I C 174.610 - 128 I CB 39.113 - 129 G N 113.297 - 129 G HN 8.830 - 129 G HA2 3.940 - 129 G HA3 3.430 - 129 G CA 46.150 - 129 G C 171.040 - 130 A N 118.537 - 130 A HN 6.950 - 130 A HA 5.440 - 130 A CA 49.220 - 130 A C 176.250 - 130 A CB 20.943 - 131 N N 115.507 - 131 N HN 10.660 - 131 N HA 4.670 - 131 N CA 56.080 - 131 N C 176.250 - 131 N CB 39.213 - 132 D N 128.417 - 132 D HN 10.810 - 132 D HA 4.520 - 132 D CA 58.940 - 132 D C 177.750 - 132 D CB 39.993 - 133 V N 103.147 - 133 V HN 7.110 - 133 V HA 3.860 - 133 V CA 63.850 - 133 V C 174.170 - 133 V CB 30.763 - 134 T N 108.787 - 134 T HN 8.070 - 134 T HA 4.900 - 134 T CA 61.280 - 134 T C 174.110 - 134 T CB 71.173 - 135 N N 121.047 - 135 N HN 7.130 - 135 N HA 4.620 - 135 N CA 52.120 - 135 N CB 39.203 - 136 P HA 4.370 - 136 P CA 64.530 - 136 P C 178.430 - 136 P CB 31.803 - 137 A N 126.677 - 137 A HN 8.790 - 137 A HA 4.450 - 137 A CA 54.580 - 137 A C 179.060 - 137 A CB 18.123 - 138 A N 116.947 - 138 A HN 7.860 - 138 A HA 4.060 - 138 A CA 54.700 - 138 A C 178.570 - 138 A CB 20.373 - 143 S N 112.847 - 143 S HN 7.990 - 143 S HA 4.450 - 143 S CA 58.440 - 143 S C 174.550 - 143 S CB 64.173 - 144 S N 119.877 - 144 S HN 8.110 - 144 S HA 4.710 - 144 S CA 56.150 - 144 S C 176.300 - 144 S CB 64.263 - 145 P HA 4.660 - 145 P CA 64.430 - 145 P C 177.690 - 145 P CB 32.343 - 146 I N 108.307 - 146 I HN 7.160 - 146 I HA 4.640 - 146 I CA 60.290 - 146 I CB 37.743 - 147 Y CA 60.390 - 147 Y HA 4.520 - 147 Y C 178.000 - 147 Y CB 37.453 - 148 G N 116.597 - 148 G HN 8.700 - 148 G HA2 4.030 - 148 G HA3 3.250 - 148 G CA 44.420 - 148 G C 174.240 - 149 M N 124.907 - 149 M HN 8.040 - 149 M HA 4.630 - 149 M CA 53.910 - 149 M CB 33.793 - 149 M C 173.700 - 150 P HA 4.480 - 150 P CA 62.850 - 150 P C 176.930 - 150 P CB 32.023 - 151 I N 115.667 - 151 I HN 8.260 - 151 I HA 4.820 - 151 I CA 59.610 - 151 I C 176.060 - 151 I CB 43.673 - 152 L N 119.727 - 152 L HN 8.480 - 152 L HA 5.060 - 152 L CA 53.190 - 152 L C 177.760 - 152 L CB 43.143 - 153 D N 129.377 - 153 D HN 9.070 - 153 D HA 4.650 - 153 D CA 53.910 - 153 D C 176.060 - 153 D CB 38.643 - 154 V N 115.507 - 154 V HN 7.560 - 154 V HA 2.710 - 154 V CA 63.630 - 154 V C 175.610 - 154 V CB 30.473 - 155 E N 113.957 - 155 E HN 7.700 - 155 E HA 4.050 - 155 E CA 57.260 - 155 E C 175.810 - 155 E CB 29.493 - 156 K N 116.567 - 156 K HN 7.170 - 156 K HA 4.150 - 156 K CA 55.930 - 156 K C 176.370 - 156 K CB 32.373 - 157 A N 121.737 - 157 A HN 7.620 - 157 A HA 4.800 - 157 A CA 51.680 - 157 A C 177.690 - 157 A CB 20.633 - 158 G N 106.827 - 158 G HN 8.010 - 158 G HA2 4.070 - 158 G HA3 3.960 - 158 G CA 48.610 - 158 G C 175.560 - 159 T N 116.667 - 159 T HN 7.920 - 159 T HA 4.940 - 159 T CA 62.300 - 159 T C 171.920 - 159 T CB 72.123 - 160 V N 128.447 - 160 V HN 9.080 - 160 V HA 4.560 - 160 V CA 61.230 - 160 V C 173.740 - 160 V CB 32.753 - 161 L N 127.657 - 161 L HN 8.760 - 161 L HA 5.520 - 161 L CA 52.230 - 161 L C 175.180 - 161 L CB 44.063 - 162 F N 120.497 - 162 F HN 8.230 - 162 F HA 5.210 - 162 F CA 57.540 - 162 F C 175.110 - 162 F CB 41.943 - 163 I N 121.647 - 163 I HN 8.800 - 163 I HA 5.130 - 163 I CA 61.010 - 163 I C 175.490 - 163 I CB 39.213 - 164 K N 123.947 - 164 K HN 8.230 - 164 K HA 5.730 - 164 K CA 54.350 - 164 K C 175.050 - 164 K CB 31.503 - 165 R N 120.367 - 165 R HN 10.450 - 165 R HA 3.800 - 165 R CA 59.390 - 165 R C 178.690 - 165 R CB 28.953 - 166 S N 119.217 - 166 S HN 9.530 - 166 S HA 4.460 - 166 S CA 58.040 - 166 S C 173.600 - 166 S CB 67.213 - 167 M N 117.307 - 167 M HN 8.030 - 167 M HA 4.830 - 167 M CA 53.350 - 167 M C 176.500 - 167 M CB 29.423 - 168 A N 123.287 - 168 A HN 8.550 - 168 A HA 4.250 - 168 A CA 53.240 - 168 A C 178.630 - 168 A CB 20.183 - 169 S N 114.597 - 169 S HN 8.260 - 169 S HA 4.950 - 169 S CA 57.940 - 169 S C 174.810 - 169 S CB 63.893 - 170 G N 110.707 - 170 G HN 8.910 - 170 G HA2 4.740 - 170 G HA3 4.590 - 170 G CA 43.740 - 170 G C 174.990 - 171 Y N 127.467 - 171 Y HN 9.160 - 171 Y HA 3.960 - 171 Y CA 61.950 - 171 Y C 178.130 - 171 Y CB 38.823 - 172 A N 120.377 - 172 A HN 10.970 - 172 A HA 4.150 - 172 A CA 53.360 - 172 A C 178.370 - 172 A CB 18.963 - 173 G N 106.067 - 173 G HN 8.040 - 173 G HA2 3.990 - 173 G HA3 3.990 - 173 G CA 46.370 - 173 G C 174.670 - 174 V N 113.747 - 174 V HN 8.450 - 174 V HA 4.780 - 174 V CA 58.890 - 174 V C 175.740 - 174 V CB 34.603 - 175 E N 123.677 - 175 E HN 8.630 - 175 E HA 4.060 - 175 E CA 56.820 - 175 E C 175.000 - 175 E CB 30.483 - 176 N N 123.277 - 176 N HN 7.880 - 176 N HA 4.600 - 176 N CA 51.570 - 176 N C 175.370 - 176 N CB 38.313 - 177 E N 124.707 - 177 E HN 9.420 - 177 E HA 4.260 - 177 E CA 57.940 - 177 E C 178.510 - 177 E CB 29.443 - 178 L N 118.187 - 178 L HN 8.520 - 178 L HA 4.070 - 178 L CA 57.150 - 178 L C 179.760 - 178 L CB 41.203 - 179 F N 116.547 - 179 F HN 7.060 - 179 F HA 4.490 - 179 F CA 56.140 - 179 F C 174.610 - 179 F CB 35.843 - 180 F N 112.837 - 180 F HN 7.100 - 180 F HA 4.900 - 180 F CA 56.040 - 180 F C 176.620 - 180 F CB 39.663 - 181 R N 119.917 - 181 R HN 7.250 - 181 R HA 4.520 - 181 R CA 55.470 - 181 R C 177.620 - 181 R CB 31.363 - 182 N N 122.357 - 182 N HN 7.630 - 182 N HA 4.560 - 182 N CA 55.810 - 182 N C 175.680 - 182 N CB 38.003 - 183 N N 115.187 - 183 N HN 8.330 - 183 N HA 5.050 - 183 N CA 52.460 - 183 N C 173.240 - 183 N CB 36.783 - 184 T N 118.327 - 184 T HN 7.550 - 184 T HA 5.570 - 184 T CA 60.900 - 184 T C 174.370 - 184 T CB 70.293 - 185 M N 129.017 - 185 M HN 9.460 - 185 M HA 4.840 - 185 M CA 54.530 - 185 M C 173.730 - 185 M CB 36.633 - 186 M N 123.427 - 186 M HN 8.740 - 186 M HA 4.740 - 186 M CA 52.460 - 186 M C 174.990 - 186 M CB 30.023 - 187 L N 127.987 - 187 L HN 8.960 - 187 L HA 4.500 - 187 L CA 52.460 - 187 L C 174.490 - 187 L CB 41.593 - 188 F N 118.557 - 188 F HN 7.910 - 188 F HA 5.780 - 188 F CA 56.540 - 188 F C 177.120 - 188 F CB 38.363 - 189 G N 114.487 - 189 G HN 8.620 - 189 G HA2 4.050 - 189 G CA 44.750 - 189 G C 169.850 - 190 D N 116.507 - 190 D HN 8.230 - 190 D HA 4.770 - 190 D CA 53.630 - 190 D C 178.250 - 190 D CB 45.013 - 191 A N 125.837 - 191 A HN 10.800 - 191 A HA 4.030 - 191 A CA 55.370 - 191 A C 178.820 - 191 A CB 17.063 - 192 K N 119.297 - 192 K HN 8.230 - 192 K HA 4.030 - 192 K CA 60.170 - 192 K C 176.810 - 192 K CB 32.803 - 193 K N 119.677 - 193 K HN 8.320 - 193 K HA 4.250 - 193 K CA 59.050 - 193 K C 179.570 - 193 K CB 32.293 - 194 M N 115.907 - 194 M HN 9.180 - 194 M HA 4.670 - 194 M CA 56.710 - 194 M C 178.190 - 194 M CB 30.483 - 195 T N 117.107 - 195 T HN 7.190 - 195 T HA 3.830 - 195 T CA 68.890 - 195 T C 176.560 - 195 T CB 67.253 - 196 E N 120.847 - 196 E HN 8.540 - 196 E HA 3.950 - 196 E CA 60.060 - 196 E C 180.130 - 196 E CB 29.333 - 197 Q N 119.567 - 197 Q HN 8.260 - 197 Q HA 4.080 - 197 Q CA 59.170 - 197 Q C 179.450 - 197 Q CB 28.483 - 198 I N 124.007 - 198 I HN 8.480 - 198 I HA 3.580 - 198 I CA 66.320 - 198 I C 177.310 - 198 I CB 37.773 - 199 V N 119.717 - 199 V HN 8.270 - 199 V HA 3.410 - 199 V CA 67.780 - 199 V C 179.320 - 199 V CB 31.313 - 200 Q N 118.257 - 200 Q HN 7.920 - 200 Q HA 4.080 - 200 Q CA 58.610 - 200 Q C 178.190 - 200 Q CB 27.963 - 201 A N 120.737 - 201 A HN 7.830 - 201 A HA 4.350 - 201 A CA 53.180 - 201 A C 178.250 - 201 A CB 18.153 - 202 M N 117.757 - 202 M HN 7.760 - 202 M HA 4.230 - 202 M CA 57.380 - 202 M C 175.170 - 202 M CB 33.763 - -S2 -13 0.60037425339 F -14 0.588435431915 G -15 0.385311754787 S -16 0.250736887467 E -17 0.148703769192 G -18 0.153268170683 G -19 0.150199281056 V -20 0.153340050435 A -21 0.147653481778 A -22 0.163085476979 A -23 0.170235642072 G -24 0.165082318763 G -25 0.171998360705 A -26 0.25267619574 A -27 0.388783833753 G -28 0.57506372515 D -29 0.66325397959 R -30 0.739786668937 S -31 0.795614053004 V -32 0.849774300359 K -33 0.879633209928 A -34 0.892862512907 G -35 0.8953042739 S -36 0.901846705622 A -37 0.906452266698 E -38 0.9007982054 D -39 0.886408117501 A -40 0.879970086031 A -41 0.887810751922 F -42 0.894979063738 I -43 0.888284153865 M -44 0.861733452025 K -45 0.833050554938 N -46 0.821858007256 A -47 0.837699875085 S -48 0.863300547358 K -49 0.877907467338 V -50 0.875336675634 I -51 0.882431317947 I -52 0.894128988513 V -53 0.904272551006 P -54 0.904134293203 G -55 0.906299189418 Y -56 0.91510821282 G -57 0.916786990276 M -58 0.907362345047 A -59 0.882618139856 V -60 0.849275020869 A -61 0.828819402608 Q -62 0.839903302456 A -63 0.866051286918 Q -64 0.878131885511 H -65 0.857345068648 A -66 0.853646108176 L -67 0.868251269646 R -68 0.894661785839 E -69 0.908094979518 M -70 0.909998658327 A -71 0.912379480333 D -72 0.91010594266 V -73 0.904038425554 L -74 0.881695308155 K -75 0.812309078132 K -76 0.738578494032 E -77 0.690941069027 G -78 0.719389865959 V -79 0.783015100691 E -80 0.864583072453 V -81 0.900149358131 S -82 0.916468745648 Y -83 0.908350384222 A -84 0.890824181556 I -85 0.881607947292 H -86 0.881782974356 P -87 0.882904641361 V -88 0.878866136697 A -89 0.868723293066 G -90 0.863099884859 R -91 0.833266055905 M -92 0.83560757332 P -93 0.843296859309 G -94 0.887072368724 H -95 0.900115956966 M -96 0.909000870436 N -97 0.897129928385 V -98 0.893640122315 L -99 0.889209202914 L -100 0.889235521636 A -101 0.872672422541 E -102 0.845634266015 A -103 0.796194709732 N -104 0.776617214899 V -105 0.779687413167 P -106 0.81777890641 Y -107 0.825991199488 D -108 0.813010242528 E -109 0.796425130138 V -110 0.811334382257 F -111 0.843766787343 E -112 0.871991401864 L -113 0.875116583505 E -114 0.865040360098 E -115 0.854148495182 I -116 0.84039632018 N -117 0.841306010611 S -118 0.848155723226 S -119 0.865814401651 F -120 0.837702079348 Q -121 0.823451120044 T -122 0.82719799922 A -123 0.876146175555 D -124 0.912872829196 V -125 0.922952097747 A -126 0.915378070516 F -127 0.902668775695 V -128 0.899135785079 I -129 0.894722095218 G -130 0.907500305436 A -131 0.911567779152 N -132 0.918345879756 D -133 0.888084105657 V -134 0.82601050749 T -135 0.777701749803 N -136 0.762343194573 P -137 0.788281185466 A -138 0.813973995125 A -143 0.565862672419 S -144 0.734750777182 S -145 0.81544209848 P -146 0.858228886977 I -147 0.837346944344 Y -148 0.785301680869 G -149 0.752630930435 M -150 0.766081351884 P -151 0.816476448085 I -152 0.859829017383 L -153 0.866215196258 D -154 0.862391074475 V -155 0.837518057629 E -156 0.814198025043 K -157 0.809184186873 A -158 0.826829694249 G -159 0.865393009115 T -160 0.885766262044 V -161 0.894998510011 L -162 0.887298950045 F -163 0.892887830014 I -164 0.896468868657 K -165 0.890814140101 R -166 0.839909641253 S -167 0.79562644097 M -168 0.771889384634 A -169 0.804947693402 S -170 0.848505792305 G -171 0.868576240969 Y -172 0.848206629672 A -173 0.812902170961 G -174 0.805188235378 V -175 0.790246069261 E -176 0.804646925185 N -177 0.814384176063 E -178 0.845129102046 L -179 0.852191242266 F -180 0.850838578361 F -181 0.838485089808 R -182 0.844233499015 N -183 0.859272146451 N -184 0.883454968743 T -185 0.891002429379 M -186 0.890532123999 M -187 0.889365923387 L -188 0.885656532013 F -189 0.876555569311 G -190 0.860041929638 D -191 0.850122338248 A -192 0.838039721836 K -193 0.855076942847 K -194 0.877204619514 M -195 0.911879428211 T -196 0.916816003559 E -197 0.917807823207 Q -198 0.915365649824 I -199 0.906308410122 V -200 0.868452802113 Q -201 0.80359917829 A -202 0.768690715348 M - -pH -7.20 diff --git a/train_model/shifts/4242.tab b/train_model/shifts/4242.tab deleted file mode 100644 index e23efd0..0000000 --- a/train_model/shifts/4242.tab +++ /dev/null @@ -1,762 +0,0 @@ -REMARK 3 S HN 8.470 99.293 43.211 -REMARK 3 S HA 4.607 99.293 43.211 -REMARK 3 S CA 57.990 99.293 43.211 -REMARK 3 S CB 63.690 99.293 43.211 -REMARK 3 S N 119.727 99.293 43.211 -REMARK 4 V HN 8.130 79.130 43.211 -REMARK 4 V HA 4.647 79.130 43.211 -REMARK 4 V CA 59.090 79.130 43.211 -REMARK 4 V CB 32.890 79.130 43.211 -REMARK 4 V N 122.827 79.130 43.211 -REMARK 25 D HN 7.530 82.107 43.211 -REMARK 25 D HA 4.797 82.107 43.211 -REMARK 25 D CA 51.990 82.107 43.211 -REMARK 25 D CB 43.790 82.107 43.211 -REMARK 25 D N 118.727 82.107 43.211 -REMARK 26 K HN 8.460 82.783 43.211 -REMARK 26 K HA 4.637 82.783 43.211 -REMARK 26 K CA 56.590 82.783 43.211 -REMARK 26 K CB 32.690 82.783 43.211 -REMARK 26 K CG 23.400 82.783 43.211 -REMARK 26 K N 123.727 82.783 43.211 -REMARK 27 H HN 8.430 70.663 43.211 -REMARK 27 H HA 5.007 70.663 43.211 -REMARK 27 H CA 54.490 70.663 43.211 -REMARK 27 H CB 32.190 70.663 43.211 -REMARK 27 H N 123.027 70.663 43.211 -REMARK 52 R HN 7.480 69.533 43.211 -REMARK 52 R HA 4.387 69.533 43.211 -REMARK 52 R CA 57.090 69.533 43.211 -REMARK 52 R CB 33.390 69.533 43.211 -REMARK 52 R CG 25.600 69.533 43.211 -REMARK 52 R N 118.427 69.533 43.211 -REMARK 75 D HN 8.730 69.280 43.211 -REMARK 75 D HA 4.807 69.280 43.211 -REMARK 75 D CA 53.290 69.280 43.211 -REMARK 75 D CB 41.290 69.280 43.211 -REMARK 75 D N 128.727 69.280 43.211 -REMARK 79 A HN 8.200 69.577 43.211 -REMARK 79 A HA 3.967 69.577 43.211 -REMARK 79 A CA 53.890 69.577 43.211 -REMARK 79 A CB 18.590 69.577 43.211 -REMARK 79 A N 128.527 69.577 43.211 -REMARK 80 A HN 8.050 98.140 43.211 -REMARK 80 A HA 4.387 98.140 43.211 -REMARK 80 A CA 53.290 98.140 43.211 -REMARK 80 A CB 18.890 98.140 43.211 -REMARK 80 A N 117.627 98.140 43.211 -REMARK 81 T HN 7.270 91.477 43.211 -REMARK 81 T HA 4.607 91.477 43.211 -REMARK 81 T CA 61.090 91.477 43.211 -REMARK 81 T CB 69.390 91.477 43.211 -REMARK 81 T N 106.227 91.477 43.211 -REMARK 82 E HN 7.270 74.350 43.211 -REMARK 82 E HA 4.547 74.350 43.211 -REMARK 82 E CA 55.190 74.350 43.211 -REMARK 82 E CB 31.890 74.350 43.211 -REMARK 82 E CG 34.500 74.350 43.211 -REMARK 82 E N 122.027 74.350 43.211 -REMARK 99 G HN 8.780 75.003 43.211 -REMARK 99 G HA2 4.110 75.003 43.211 -REMARK 99 G HA3 3.740 75.003 43.211 -REMARK 99 G CA 45.190 75.003 43.211 -REMARK 99 G N 112.627 75.003 43.211 - -DATA SEQUENCE AQSVPPGDIN TQPSQKIVFN APYDDKHTYH IKITNAGGRR IGWAIKTTNM -DATA SEQUENCE RRLSVDPPCG VLDPKEKVLM AVSCDTFNAA TEDLNNDRIT IEWTNTPDGA -DATA SEQUENCE AKQFRREWFQ GDGMVRRKNL PIEYNL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 A HA 4.217 - 1 A CA 51.490 - 1 A CB 19.090 - 2 Q CG 33.690 - 2 Q HN 8.680 - 2 Q HA 4.497 - 2 Q CA 55.790 - 2 Q CB 29.590 - 2 Q N 121.227 - 5 P HA 4.667 - 5 P CA 61.490 - 5 P CB 30.490 - 5 P CG 26.990 - 6 P HA 4.767 - 6 P CA 62.390 - 6 P CB 32.590 - 6 P CG 27.190 - 7 G HN 8.920 - 7 G HA2 4.330 - 7 G HA3 3.850 - 7 G CA 43.990 - 7 G N 109.627 - 8 D HN 8.530 - 8 D HA 4.877 - 8 D CA 55.190 - 8 D CB 42.190 - 8 D N 120.227 - 9 I HN 7.200 - 9 I HA 4.657 - 9 I CA 59.290 - 9 I CB 40.190 - 9 I N 110.627 - 10 N HN 8.400 - 10 N HA 5.147 - 10 N CA 51.390 - 10 N CB 41.790 - 10 N N 120.327 - 11 T HN 8.770 - 11 T HA 5.437 - 11 T CA 59.190 - 11 T CB 71.390 - 11 T N 114.027 - 12 Q HN 8.240 - 12 Q HA 4.347 - 12 Q CA 52.790 - 12 Q N 121.227 - 13 P HA 4.847 - 13 P CA 62.890 - 13 P CB 34.590 - 13 P CG 26.590 - 14 S HN 10.000 - 14 S HA 4.257 - 14 S CA 60.790 - 14 S CB 64.590 - 14 S N 117.227 - 15 Q HN 8.560 - 15 Q HA 4.767 - 15 Q CA 56.490 - 15 Q CB 31.590 - 15 Q N 118.227 - 16 K HN 7.810 - 16 K HA 4.777 - 16 K CA 54.690 - 16 K N 115.327 - 17 I HN 8.590 - 17 I HA 4.157 - 17 I CA 60.390 - 17 I CB 41.690 - 17 I N 120.627 - 18 V HN 7.960 - 18 V HA 4.907 - 18 V CA 60.490 - 18 V CB 32.690 - 18 V N 127.227 - 19 F HN 8.790 - 19 F HA 5.127 - 19 F CA 54.790 - 19 F CB 38.890 - 19 F N 126.027 - 20 N HA 5.627 - 20 N CA 53.690 - 20 N CB 43.390 - 21 A HN 7.850 - 21 A HA 2.557 - 21 A CA 50.590 - 21 A CB 19.190 - 21 A N 126.627 - 22 P HA 4.227 - 22 P CA 60.590 - 22 P CB 35.490 - 22 P CG 24.890 - 23 Y HN 8.710 - 23 Y HA 5.147 - 23 Y CA 57.090 - 23 Y CB 36.590 - 23 Y N 122.727 - 24 D HN 7.600 - 24 D HA 4.567 - 24 D CA 53.990 - 24 D CB 39.790 - 24 D N 117.727 - 28 T HN 8.660 - 28 T HA 4.957 - 28 T CA 62.490 - 28 T CB 71.090 - 28 T N 122.227 - 29 Y HN 9.210 - 29 Y HA 5.087 - 29 Y CA 55.490 - 29 Y CB 40.490 - 29 Y N 129.227 - 30 H HN 8.620 - 30 H HA 5.887 - 30 H CA 55.490 - 30 H CB 31.690 - 30 H N 118.527 - 31 I HN 8.790 - 31 I HA 4.967 - 31 I CA 59.690 - 31 I CB 41.290 - 31 I N 119.727 - 32 K HN 9.060 - 32 K HA 5.267 - 32 K CA 54.690 - 32 K N 127.827 - 33 I HN 8.770 - 33 I HA 4.427 - 33 I CA 60.390 - 33 I CB 39.690 - 33 I N 128.827 - 34 T HN 8.470 - 34 T HA 4.947 - 34 T CA 60.890 - 34 T CB 70.990 - 34 T N 121.127 - 35 N HN 8.260 - 35 N HA 4.547 - 35 N CA 52.490 - 35 N N 122.827 - 36 A HN 7.550 - 36 A HA 4.627 - 36 A CA 51.290 - 36 A CB 18.790 - 36 A N 132.727 - 37 G HN 8.060 - 37 G HA2 4.570 - 37 G HA3 4.040 - 37 G CA 43.990 - 37 G N 109.527 - 38 G HN 8.440 - 38 G HA2 4.280 - 38 G HA3 3.740 - 38 G CA 44.890 - 38 G N 104.127 - 39 R HN 7.410 - 39 R HA 4.787 - 39 R CA 53.290 - 39 R CB 33.590 - 39 R CG 26.490 - 39 R N 117.927 - 40 R HN 8.560 - 40 R HA 4.607 - 40 R CA 56.890 - 40 R CB 31.590 - 40 R CG 27.090 - 40 R N 123.527 - 41 I HN 8.580 - 41 I HA 5.717 - 41 I CA 59.290 - 41 I CB 42.490 - 41 I N 118.827 - 42 G HN 9.200 - 42 G HA2 5.780 - 42 G HA3 3.830 - 42 G CA 44.490 - 42 G N 109.027 - 43 W HN 9.170 - 43 W HA 6.597 - 43 W CA 54.290 - 43 W CB 32.290 - 43 W N 123.027 - 44 A HN 9.600 - 44 A HA 4.617 - 44 A CA 51.390 - 44 A CB 23.090 - 44 A N 121.427 - 45 I HN 8.020 - 45 I HA 5.637 - 45 I CA 57.990 - 45 I CB 40.690 - 45 I N 120.027 - 46 K HN 8.900 - 46 K HA 4.887 - 46 K CA 54.690 - 46 K CB 35.990 - 46 K CG 24.190 - 46 K N 126.027 - 47 T HN 8.530 - 47 T HA 5.467 - 47 T CA 59.690 - 47 T CB 70.990 - 47 T N 113.427 - 48 T HN 7.630 - 48 T HA 4.477 - 48 T CA 61.790 - 48 T CB 69.290 - 48 T N 109.527 - 49 N HN 8.000 - 49 N HA 4.847 - 49 N CA 52.690 - 49 N CB 38.190 - 49 N N 120.027 - 50 M HN 8.640 - 50 M HA 4.587 - 50 M CA 56.990 - 50 M CB 32.190 - 50 M CG 31.990 - 50 M N 122.927 - 51 R HN 8.020 - 51 R HA 4.337 - 51 R CA 57.590 - 51 R CB 30.090 - 51 R CG 27.190 - 51 R N 119.127 - 53 L HN 7.780 - 53 L HA 5.597 - 53 L CA 53.090 - 53 L CB 44.490 - 53 L CG 27.290 - 53 L N 119.527 - 54 S HN 8.330 - 54 S HA 4.847 - 54 S CA 56.890 - 54 S CB 65.290 - 54 S N 116.027 - 55 V HN 8.340 - 55 V HA 5.437 - 55 V CA 59.790 - 55 V CB 34.890 - 55 V N 120.127 - 56 D HN 8.660 - 56 D HA 5.057 - 56 D CA 51.490 - 56 D CB 45.190 - 56 D N 123.827 - 57 P HA 5.667 - 57 P CA 62.190 - 57 P CB 33.490 - 57 P CG 24.890 - 58 P HA 4.667 - 58 P CA 62.790 - 59 C HN 6.860 - 59 C HA 3.597 - 59 C CA 53.990 - 59 C CB 28.290 - 59 C N 114.427 - 60 G HN 7.090 - 60 G HA2 3.980 - 60 G HA3 3.730 - 60 G CA 45.190 - 60 G N 105.727 - 61 V HN 8.310 - 61 V HA 5.647 - 61 V CA 60.390 - 61 V CB 35.590 - 61 V N 119.527 - 62 L HN 9.230 - 62 L HA 5.237 - 62 L CA 52.890 - 62 L CB 47.890 - 62 L CG 26.490 - 62 L N 125.927 - 63 D HN 9.970 - 63 D HA 5.147 - 63 D CA 54.490 - 63 D N 128.727 - 64 P HA 3.967 - 64 P CA 65.690 - 64 P CB 31.190 - 65 K HN 8.490 - 65 K HA 3.837 - 65 K CA 58.790 - 65 K CB 29.690 - 65 K CG 25.090 - 65 K N 119.027 - 66 E HN 8.250 - 66 E HA 4.357 - 66 E CA 56.690 - 66 E CB 30.990 - 66 E CG 36.990 - 66 E N 123.927 - 67 K HN 8.070 - 67 K HA 5.837 - 67 K CA 53.090 - 67 K CB 36.590 - 67 K CG 23.490 - 67 K N 121.827 - 68 V HN 8.780 - 68 V HA 4.567 - 68 V CA 59.790 - 68 V CB 35.190 - 68 V N 120.727 - 69 L HN 8.230 - 69 L HA 5.097 - 69 L CA 53.090 - 69 L CB 43.290 - 69 L CG 27.390 - 69 L N 128.827 - 70 M HN 9.170 - 70 M HA 5.037 - 70 M CA 54.390 - 70 M CB 34.890 - 70 M CG 30.890 - 70 M N 126.927 - 71 A HN 8.980 - 71 A HA 4.907 - 71 A CA 50.890 - 71 A CB 20.290 - 71 A N 128.227 - 72 V HN 9.040 - 72 V HA 5.057 - 72 V CA 60.290 - 72 V CB 34.390 - 72 V N 125.627 - 73 S HN 9.330 - 73 S HA 5.607 - 73 S CA 57.090 - 73 S CB 64.790 - 73 S N 123.827 - 74 C HN 8.860 - 74 C HA 5.207 - 74 C CA 56.590 - 74 C CB 28.090 - 74 C N 125.827 - 76 T HN 8.600 - 76 T HA 4.397 - 76 T CA 61.690 - 76 T CB 69.590 - 76 T N 113.127 - 77 F HN 7.810 - 77 F HA 4.757 - 77 F CA 56.290 - 77 F CB 38.990 - 77 F N 119.927 - 78 N HN 8.540 - 78 N HA 4.757 - 78 N CA 51.290 - 78 N CB 38.090 - 78 N N 119.427 - 83 D HN 8.360 - 83 D HA 4.607 - 83 D CA 54.090 - 83 D CB 40.190 - 83 D N 120.627 - 84 L HN 8.650 - 84 L HA 4.387 - 84 L CA 54.090 - 84 L CB 41.290 - 84 L CG 25.990 - 84 L N 127.227 - 85 N HN 8.460 - 85 N HA 5.137 - 85 N CA 54.490 - 85 N CB 40.490 - 85 N N 119.727 - 86 N HN 8.680 - 86 N HA 5.087 - 86 N CA 53.490 - 86 N CB 40.390 - 86 N N 120.027 - 87 D HN 9.260 - 87 D HA 5.127 - 87 D CA 54.090 - 87 D CB 42.090 - 87 D N 123.227 - 88 R HN 8.290 - 88 R HA 4.817 - 88 R CA 54.990 - 88 R CB 33.190 - 88 R N 120.227 - 89 I HN 8.380 - 89 I HA 4.677 - 89 I CA 59.790 - 89 I CB 40.390 - 89 I N 121.927 - 90 T HN 9.150 - 90 T HA 5.257 - 90 T CA 61.990 - 90 T CB 71.690 - 90 T N 125.127 - 91 I HN 9.300 - 91 I HA 4.947 - 91 I CA 60.590 - 91 I CB 40.290 - 91 I N 128.527 - 92 E HN 9.460 - 92 E HA 6.047 - 92 E CA 54.090 - 92 E CB 33.590 - 92 E CG 37.490 - 92 E N 127.527 - 93 W HN 9.350 - 93 W HA 6.487 - 93 W CA 57.990 - 93 W N 121.227 - 94 T HN 8.770 - 94 T HA 4.657 - 94 T CA 60.190 - 94 T CB 71.590 - 94 T N 113.727 - 95 N HN 8.220 - 95 N HA 5.337 - 95 N CA 53.190 - 95 N CB 37.790 - 95 N N 124.727 - 96 T HN 7.980 - 96 T HA 3.347 - 96 T CA 59.790 - 96 T CB 66.290 - 96 T N 114.827 - 97 P HA 4.427 - 97 P CA 62.290 - 97 P CB 31.390 - 97 P CG 27.690 - 98 D HN 8.540 - 98 D HA 4.437 - 98 D CA 55.790 - 98 D CB 40.690 - 98 D N 124.127 - 100 A HN 7.440 - 100 A HA 4.467 - 100 A CA 52.290 - 100 A CB 19.890 - 100 A N 123.427 - 101 A HN 8.400 - 101 A HA 4.557 - 101 A CA 51.390 - 101 A CB 18.790 - 101 A N 124.827 - 102 K HN 8.590 - 102 K HA 4.387 - 102 K CA 56.090 - 102 K CB 31.290 - 102 K N 122.627 - 103 Q HN 7.820 - 103 Q HA 4.617 - 103 Q CA 54.790 - 103 Q CB 30.790 - 103 Q CG 33.390 - 103 Q N 122.227 - 104 F HN 8.890 - 104 F HA 3.617 - 104 F CA 60.390 - 104 F CB 39.690 - 104 F N 126.627 - 105 R HN 3.640 - 105 R HA 4.037 - 105 R CA 52.590 - 105 R CB 29.990 - 105 R CG 25.790 - 105 R N 125.127 - 106 R HN 8.330 - 106 R HA 3.697 - 106 R CA 57.590 - 106 R CB 29.090 - 106 R CG 26.490 - 106 R N 124.427 - 107 E HN 9.400 - 107 E HA 4.047 - 107 E CA 59.490 - 107 E CB 27.890 - 107 E CG 36.490 - 107 E N 119.927 - 108 W HN 7.180 - 108 W HA 4.757 - 108 W CA 56.390 - 108 W CB 27.890 - 108 W N 120.627 - 109 F HN 7.970 - 109 F HA 4.457 - 109 F CA 57.190 - 109 F CB 38.190 - 109 F N 116.427 - 110 Q HN 7.530 - 110 Q HA 4.667 - 110 Q CA 55.090 - 110 Q CB 29.890 - 110 Q CG 33.590 - 110 Q N 120.327 - 111 G HN 8.230 - 111 G HA2 4.100 - 111 G HA3 3.980 - 111 G CA 45.390 - 111 G N 110.727 - 112 D HN 8.410 - 112 D HA 4.707 - 112 D CA 54.290 - 112 D CB 40.890 - 112 D N 123.327 - 113 G HN 8.220 - 113 G HA2 3.980 - 113 G HA3 3.810 - 113 G CA 45.090 - 113 G N 109.927 - 114 M HN 8.280 - 114 M HA 4.537 - 114 M CA 55.190 - 114 M CB 32.990 - 114 M CG 32.390 - 114 M N 121.527 - 115 V HN 8.270 - 115 V HA 4.447 - 115 V CA 60.990 - 115 V CB 33.190 - 115 V N 127.727 - 116 R HN 8.310 - 116 R HA 4.297 - 116 R CA 54.590 - 116 R CB 31.990 - 116 R CG 27.090 - 116 R N 127.827 - 117 R HN 7.850 - 117 R HA 5.897 - 117 R CA 54.490 - 117 R CB 34.590 - 117 R CG 27.890 - 117 R N 116.327 - 118 K HN 9.440 - 118 K HA 4.837 - 118 K CA 55.490 - 118 K N 124.527 - 119 N HN 9.100 - 119 N HA 5.627 - 119 N CA 51.990 - 119 N CB 41.090 - 119 N N 125.527 - 120 L HN 9.430 - 120 L HA 5.027 - 120 L CA 51.690 - 120 L CB 44.090 - 120 L CG 27.190 - 120 L N 125.527 - 121 P HA 4.427 - 121 P CA 62.790 - 121 P CB 32.390 - 121 P CG 27.190 - 122 I HN 7.470 - 122 I HA 4.577 - 122 I CA 58.590 - 122 I CB 38.390 - 122 I N 121.727 - 123 E HN 8.460 - 123 E HA 4.777 - 123 E CA 53.290 - 123 E CB 33.190 - 123 E N 128.827 - 124 Y HN 8.830 - 124 Y HA 4.927 - 124 Y CA 58.090 - 124 Y CB 38.090 - 124 Y N 124.827 - 125 N HN 8.430 - 125 N HA 5.067 - 125 N CA 53.190 - 125 N CB 39.690 - 125 N N 124.927 - 126 L HN 8.200 - 126 L HA 4.507 - 126 L CA 58.090 - 126 L CB 43.990 - 126 L CG 28.190 - 126 L N 135.327 - -S2 -1 0.425694406475 A -2 0.445884262192 Q -5 0.641184527064 P -6 0.73987745953 P -7 0.804452880527 G -8 0.846576483603 D -9 0.882339960891 I -10 0.886507681383 N -11 0.882601350632 T -12 0.843794782936 Q -13 0.822785814349 P -14 0.819967577586 S -15 0.829858290544 Q -16 0.849069452927 K -17 0.852675394262 I -18 0.878434208835 V -19 0.893408133386 F -20 0.905857322501 N -21 0.902545707983 A -22 0.874311671148 P -23 0.8412327355 Y -24 0.808354135533 D -28 0.891177373921 T -29 0.903957525497 Y -30 0.90766037095 H -31 0.903236186591 I -32 0.890713933366 K -33 0.851167446866 I -34 0.828599981468 T -35 0.809584328652 N -36 0.816423207482 A -37 0.823676052923 G -38 0.819849159258 G -39 0.846974876341 R -40 0.865991647694 R -41 0.915808747592 I -42 0.92587091684 G -43 0.941790209747 W -44 0.934953795111 A -45 0.932468632711 I -46 0.90006577633 K -47 0.858799326778 T -48 0.757383616569 T -49 0.697807619596 N -50 0.694593391426 M -51 0.770589268099 R -53 0.902427807434 L -54 0.900406207283 S -55 0.901655747695 V -56 0.87318076409 D -57 0.880948341335 P -58 0.869217300216 P -59 0.894232413906 C -60 0.890341390512 G -61 0.913167550753 V -62 0.915155351146 L -63 0.91754238038 D -64 0.88251259483 P -65 0.876742646133 K -66 0.876277295259 E -67 0.90816612794 K -68 0.907712568703 V -69 0.904423764085 L -70 0.897606166595 M -71 0.904025304251 A -72 0.914142289848 V -73 0.908312972592 S -74 0.865773084548 C -76 0.740802559944 T -77 0.731482608867 F -78 0.739960069221 N -83 0.72672536883 D -84 0.741370013566 L -85 0.761285359023 N -86 0.780012691346 N -87 0.816513532747 D -88 0.84634880168 R -89 0.870710546715 I -90 0.896026607239 T -91 0.918486554638 I -92 0.933982965921 E -93 0.921667331952 W -94 0.896989548122 T -95 0.867453873024 N -96 0.857995268214 T -97 0.842467718645 P -98 0.829947173773 D -100 0.726605625642 A -101 0.704735645515 A -102 0.737803291621 K -103 0.819146461717 Q -104 0.883088614296 F -105 0.901460087213 R -106 0.882359540122 R -107 0.853521543525 E -108 0.817313226525 W -109 0.76964883479 F -110 0.736525840249 Q -111 0.685296833526 G -112 0.656013636491 D -113 0.645803624401 G -114 0.677324739089 M -115 0.761107515907 V -116 0.834829123372 R -117 0.905210122297 R -118 0.903545609857 K -119 0.891945047669 N -120 0.870346801762 L -121 0.860129109362 P -122 0.860609504703 I -123 0.849065949432 E -124 0.833787256722 Y -125 0.809843510342 N -126 0.803967509459 L - -pH -4.50 diff --git a/train_model/shifts/4251.tab b/train_model/shifts/4251.tab deleted file mode 100644 index 8c27cba..0000000 --- a/train_model/shifts/4251.tab +++ /dev/null @@ -1,978 +0,0 @@ -REMARK 6 S N 120.400 47.557 26.297 -REMARK 6 S HN 8.240 47.557 26.297 -REMARK 6 S CA 58.200 47.557 26.297 -REMARK 6 S CB 64.300 47.557 26.297 -REMARK 15 V N 128.700 42.560 26.297 -REMARK 15 V HN 7.910 42.560 26.297 -REMARK 15 V CA 60.800 42.560 26.297 -REMARK 15 V HA 4.020 42.560 26.297 -REMARK 15 V CB 32.400 42.560 26.297 -REMARK 16 A N 129.400 50.753 26.297 -REMARK 16 A HN 8.280 50.753 26.297 -REMARK 16 A CA 53.000 50.753 26.297 -REMARK 16 A HA 3.770 50.753 26.297 -REMARK 16 A CB 19.500 50.753 26.297 -REMARK 17 S N 115.600 56.547 26.297 -REMARK 17 S HN 7.960 56.547 26.297 -REMARK 17 S CA 57.100 56.547 26.297 -REMARK 17 S HA 4.520 56.547 26.297 -REMARK 17 S CB 64.100 56.547 26.297 -REMARK 18 G N 110.500 54.733 26.297 -REMARK 18 G HN 8.040 54.733 26.297 -REMARK 19 D CA 55.500 52.233 26.297 -REMARK 19 D CB 40.600 52.233 26.297 -REMARK 20 N N 115.000 46.493 26.297 -REMARK 20 N HN 8.630 46.493 26.297 -REMARK 20 N CA 53.800 46.493 26.297 -REMARK 20 N HA 4.770 46.493 26.297 -REMARK 20 N CB 38.200 46.493 26.297 -REMARK 47 K CA 58.400 42.103 26.297 -REMARK 47 K HA 4.210 42.103 26.297 -REMARK 47 K CB 31.900 42.103 26.297 -REMARK 47 K CG 24.200 42.103 26.297 -REMARK 48 N N 113.900 44.287 26.297 -REMARK 48 N HN 8.250 44.287 26.297 -REMARK 48 N CA 53.200 44.287 26.297 -REMARK 48 N HA 4.860 44.287 26.297 -REMARK 48 N CB 40.100 44.287 26.297 -REMARK 97 E N 127.100 53.370 26.297 -REMARK 97 E HN 9.190 53.370 26.297 -REMARK 97 E CA 57.900 53.370 26.297 -REMARK 97 E HA 4.140 53.370 26.297 -REMARK 97 E CB 30.500 53.370 26.297 -REMARK 97 E CG 36.800 53.370 26.297 -REMARK 98 S N 121.100 58.060 26.297 -REMARK 98 S HN 9.030 58.060 26.297 -REMARK 98 S CA 59.300 58.060 26.297 -REMARK 98 S HA 4.220 58.060 26.297 -REMARK 98 S CB 63.900 58.060 26.297 -REMARK 99 S N 118.000 56.067 26.297 -REMARK 99 S HN 7.660 56.067 26.297 -REMARK 99 S CA 54.700 56.067 26.297 -REMARK 99 S HA 4.840 56.067 26.297 -REMARK 99 S CB 63.600 56.067 26.297 -REMARK 100 P CA 63.800 50.883 26.297 -REMARK 100 P HA 4.320 50.883 26.297 -REMARK 100 P CB 31.700 50.883 26.297 -REMARK 100 P CG 27.500 50.883 26.297 -REMARK 101 G N 111.800 43.003 26.297 -REMARK 101 G HN 9.230 43.003 26.297 -REMARK 101 G CA 45.200 43.003 26.297 -REMARK 101 G HA2 4.040 43.003 26.297 - -DATA SEQUENCE GSPGGSLFVA LYDFVASGDN TLSITKGEKL RVLGYNHNGE WAEAQTKNGQ -DATA SEQUENCE GWVPSNYITP VNSLEKHSWY HGPVSRNAAE YLLSSGINGS FLVRESESSP -DATA SEQUENCE GQRSISLRYE GRVYHYRINT ASDGKLYVSS ESRFNTLAEL VHHHSTVADG -DATA SEQUENCE LITTLHYPAP KRGIRD -DATA SEQUENCE LITTLHYPAP KRGIRD - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 G CA 45.100 - 2 S N 115.100 - 2 S HN 8.310 - 2 S CA 58.300 - 2 S HA 4.710 - 2 S CB 64.600 - 3 P CA 63.600 - 3 P HA 4.470 - 7 L N 124.000 - 7 L HN 8.390 - 7 L CA 55.200 - 7 L HA 4.970 - 7 L CB 43.600 - 7 L CG 27.200 - 8 F N 126.800 - 8 F HN 9.510 - 8 F CA 56.000 - 8 F HA 5.240 - 8 F CB 44.500 - 9 V N 117.100 - 9 V HN 9.420 - 9 V CA 58.800 - 9 V HA 5.220 - 9 V CB 35.500 - 10 A N 126.700 - 10 A HN 8.410 - 10 A CA 51.900 - 10 A HA 4.700 - 10 A CB 19.600 - 11 L N 126.800 - 11 L HN 9.480 - 11 L CA 55.800 - 11 L HA 3.900 - 11 L CB 43.600 - 11 L CG 26.500 - 12 Y N 111.900 - 12 Y HN 6.980 - 12 Y CA 54.000 - 12 Y HA 4.730 - 12 Y CB 42.500 - 13 D N 117.300 - 13 D HN 8.190 - 13 D CA 54.400 - 13 D HA 4.840 - 13 D CB 41.700 - 14 F N 121.900 - 14 F HN 8.940 - 14 F CA 57.600 - 14 F HA 4.980 - 14 F CB 42.000 - 21 T N 109.000 - 21 T HN 7.710 - 21 T CA 60.900 - 21 T HA 5.140 - 21 T CB 71.700 - 22 L N 125.300 - 22 L HN 8.220 - 22 L CA 53.500 - 22 L HA 4.600 - 22 L CB 46.300 - 22 L CG 26.000 - 23 S N 120.100 - 23 S HN 8.110 - 23 S CA 58.500 - 23 S HA 5.050 - 23 S CB 63.700 - 24 I N 117.700 - 24 I HN 9.010 - 24 I CA 59.400 - 24 I HA 5.050 - 24 I CB 42.700 - 25 T N 118.900 - 25 T HN 9.000 - 25 T CA 59.800 - 25 T HA 4.910 - 25 T CB 71.600 - 26 K N 124.500 - 26 K HN 8.950 - 26 K CA 58.800 - 26 K HA 3.270 - 26 K CB 32.400 - 26 K CG 24.100 - 27 G N 114.900 - 27 G HN 8.970 - 27 G CA 44.800 - 27 G HA2 4.360 - 27 G HA3 3.460 - 28 E N 124.000 - 28 E HN 8.540 - 28 E CA 57.200 - 28 E HA 4.260 - 28 E CB 31.500 - 28 E CG 36.300 - 29 K N 122.500 - 29 K HN 8.350 - 29 K CA 55.400 - 29 K HA 5.200 - 29 K CB 33.300 - 29 K CG 25.700 - 30 L N 119.800 - 30 L HN 9.170 - 30 L CA 53.900 - 30 L HA 4.860 - 30 L CB 45.100 - 30 L CG 26.000 - 31 R N 120.100 - 31 R HN 8.290 - 31 R CA 54.200 - 31 R HA 5.070 - 31 R CB 32.200 - 31 R CG 27.800 - 32 V N 124.600 - 32 V HN 8.770 - 32 V CA 62.200 - 32 V HA 4.140 - 32 V CB 32.800 - 33 L N 128.500 - 33 L HN 9.210 - 33 L CA 55.100 - 33 L HA 4.200 - 33 L CB 42.000 - 33 L CG 27.500 - 34 G N 105.800 - 34 G HN 7.030 - 34 G CA 44.800 - 34 G HA2 4.250 - 34 G HA3 3.790 - 35 Y N 116.000 - 35 Y HN 8.650 - 35 Y CA 57.200 - 35 Y HA 5.700 - 35 Y CB 43.500 - 36 N N 120.500 - 36 N HN 9.040 - 36 N CA 52.300 - 36 N HA 4.910 - 36 N CB 37.800 - 37 H N 120.400 - 37 H HN 8.980 - 37 H CA 59.800 - 37 H HA 4.290 - 37 H CB 30.100 - 38 N N 113.500 - 38 N HN 6.540 - 38 N CA 51.000 - 38 N HA 4.760 - 38 N CB 37.900 - 39 G N 107.400 - 39 G HN 7.600 - 39 G CA 45.900 - 39 G HA2 4.110 - 39 G HA3 3.580 - 40 E N 122.100 - 40 E HN 8.340 - 40 E CA 58.500 - 40 E HA 4.000 - 40 E CB 30.500 - 40 E CG 36.900 - 41 W N 119.600 - 41 W HN 8.310 - 41 W CA 56.100 - 41 W HA 4.990 - 41 W CB 32.600 - 42 A N 124.900 - 42 A HN 9.780 - 42 A CA 49.500 - 42 A HA 4.920 - 42 A CB 21.800 - 43 E N 126.600 - 43 E HN 8.380 - 43 E CA 55.000 - 43 E HA 3.400 - 43 E CB 27.400 - 43 E CG 36.100 - 44 A N 130.700 - 44 A HN 8.970 - 44 A CA 49.900 - 44 A HA 5.250 - 44 A CB 24.300 - 45 Q N 117.500 - 45 Q HN 8.820 - 45 Q CA 54.700 - 45 Q HA 5.140 - 45 Q CB 32.400 - 45 Q CG 34.500 - 46 T N 117.600 - 46 T HN 9.090 - 46 T CA 59.100 - 46 T HA 4.930 - 46 T CB 72.200 - 49 G N 108.300 - 49 G HN 7.510 - 49 G CA 45.200 - 49 G HA2 4.310 - 49 G HA3 3.860 - 50 Q N 119.600 - 50 Q HN 8.200 - 50 Q CA 53.600 - 50 Q HA 5.560 - 50 Q CB 31.800 - 50 Q CG 33.300 - 51 G N 112.200 - 51 G HN 8.750 - 51 G CA 45.200 - 51 G HA2 4.070 - 51 G HA3 3.950 - 52 W N 121.100 - 52 W HN 8.740 - 52 W CA 57.100 - 52 W HA 5.460 - 52 W CB 30.600 - 53 V N 115.700 - 53 V HN 9.760 - 53 V CA 57.400 - 53 V HA 4.870 - 53 V CB 33.800 - 54 P CA 62.100 - 54 P CB 30.800 - 55 S N 121.400 - 55 S HN 8.460 - 55 S CA 60.800 - 55 S HA 4.010 - 55 S CB 62.800 - 56 N N 114.200 - 56 N HN 8.390 - 56 N CA 53.200 - 56 N HA 4.840 - 56 N CB 36.400 - 57 Y N 119.100 - 57 Y HN 7.960 - 57 Y CA 57.500 - 57 Y HA 4.800 - 57 Y CB 37.800 - 58 I N 111.700 - 58 I HN 7.410 - 58 I CA 59.100 - 58 I HA 5.450 - 58 I CB 42.200 - 59 T N 116.300 - 59 T HN 8.730 - 59 T CA 58.800 - 59 T HA 5.230 - 59 T CB 72.700 - 60 P CA 63.300 - 60 P HA 4.790 - 60 P CB 31.900 - 61 V N 119.600 - 61 V HN 7.890 - 61 V CA 62.400 - 61 V HA 3.980 - 61 V CB 32.700 - 62 N N 127.300 - 62 N HN 7.900 - 62 N CA 54.700 - 62 N HA 4.450 - 62 N CB 40.700 - 63 S N 116.700 - 63 S HN 7.220 - 63 S CA 55.700 - 63 S HA 4.640 - 64 L CA 59.000 - 64 L HA 4.200 - 64 L CB 41.400 - 65 E N 115.300 - 65 E HN 8.290 - 65 E CA 58.300 - 65 E HA 4.680 - 65 E CB 29.000 - 65 E CG 37.000 - 66 K N 116.400 - 66 K HN 7.350 - 66 K CA 56.500 - 66 K HA 3.960 - 66 K CB 31.800 - 66 K CG 24.000 - 67 H N 119.200 - 67 H HN 7.490 - 67 H CA 55.500 - 67 H HA 4.600 - 67 H CB 31.000 - 68 S CA 60.700 - 68 S HA 3.510 - 68 S CB 62.400 - 69 W N 111.000 - 69 W HN 6.420 - 69 W CA 53.700 - 69 W HA 4.510 - 69 W CB 31.400 - 70 Y N 123.400 - 70 Y HN 7.580 - 70 Y CA 58.600 - 70 Y HA 5.120 - 70 Y CB 37.500 - 71 H N 127.100 - 71 H HN 8.910 - 71 H CA 56.700 - 71 H HA 4.480 - 71 H CB 33.700 - 72 G N 105.100 - 72 G HN 5.720 - 72 G CA 45.300 - 72 G HA2 4.280 - 72 G HA3 3.430 - 73 P CA 62.900 - 73 P HA 4.870 - 73 P CB 29.800 - 74 V N 126.200 - 74 V HN 8.030 - 74 V CA 61.300 - 74 V HA 4.320 - 74 V CB 35.400 - 75 S N 122.500 - 75 S HN 8.640 - 75 S CA 57.900 - 75 S HA 4.430 - 75 S CB 65.100 - 76 R N 122.500 - 76 R HN 8.920 - 76 R CA 60.500 - 76 R HA 3.450 - 76 R CB 30.100 - 76 R CG 27.300 - 77 N N 115.300 - 77 N HN 8.500 - 77 N CA 56.200 - 77 N HA 4.310 - 77 N CB 38.200 - 78 A N 124.500 - 78 A HN 8.150 - 78 A CA 54.900 - 78 A HA 4.190 - 78 A CB 18.300 - 79 A N 121.400 - 79 A HN 8.620 - 79 A CA 54.900 - 79 A HA 3.900 - 79 A CB 18.300 - 80 E N 115.400 - 80 E HN 7.960 - 80 E CA 60.300 - 80 E HA 3.790 - 80 E CB 27.900 - 80 E CG 37.400 - 81 Y N 120.200 - 81 Y HN 7.820 - 81 Y CA 61.200 - 81 Y HA 4.300 - 81 Y CB 37.500 - 82 L N 123.000 - 82 L HN 8.560 - 82 L CA 57.800 - 82 L HA 3.890 - 82 L CB 42.100 - 82 L CG 27.300 - 83 L N 116.200 - 83 L HN 7.550 - 83 L CA 54.300 - 83 L HA 4.350 - 83 L CB 42.000 - 83 L CG 27.000 - 84 S N 116.500 - 84 S HN 7.540 - 84 S CA 61.100 - 84 S HA 4.190 - 84 S CB 63.100 - 85 S CA 57.100 - 85 S HA 4.820 - 85 S CB 64.100 - 86 G N 108.800 - 86 G HN 7.870 - 86 G CA 44.200 - 86 G HA2 4.330 - 87 I N 113.900 - 87 I HN 8.180 - 87 I CA 60.200 - 87 I HA 4.460 - 87 I CB 40.900 - 88 N N 121.100 - 88 N HN 8.690 - 88 N CA 54.300 - 88 N HA 4.660 - 88 N CB 37.800 - 89 G N 109.100 - 89 G HN 9.330 - 89 G CA 45.900 - 89 G HA2 3.880 - 90 S N 122.100 - 90 S HN 8.710 - 90 S CA 60.300 - 90 S HA 6.070 - 90 S CB 63.800 - 91 F N 120.500 - 91 F HN 8.780 - 91 F CA 55.800 - 91 F HA 5.980 - 91 F CB 44.700 - 92 L N 114.500 - 92 L HN 9.070 - 92 L CA 54.500 - 92 L HA 4.530 - 92 L CB 43.600 - 92 L CG 25.000 - 93 V N 120.900 - 93 V HN 9.220 - 93 V CA 61.200 - 93 V HA 5.210 - 93 V CB 33.500 - 94 R N 122.900 - 94 R HN 9.220 - 94 R CA 52.200 - 94 R HA 5.280 - 94 R CB 34.500 - 95 E N 120.600 - 95 E HN 8.010 - 95 E CA 54.500 - 95 E HA 4.750 - 95 E CB 31.000 - 96 S N 117.200 - 96 S HN 8.300 - 96 S CA 57.900 - 96 S HA 4.300 - 96 S CB 63.500 - 102 Q N 120.500 - 102 Q HN 8.110 - 102 Q CA 54.700 - 102 Q HA 4.700 - 102 Q CB 29.100 - 102 Q CG 34.100 - 103 R N 124.700 - 103 R HN 9.150 - 103 R CA 55.300 - 103 R HA 5.400 - 103 R CB 34.300 - 104 S N 114.900 - 104 S HN 9.090 - 104 S CA 57.600 - 104 S HA 5.490 - 104 S CB 67.100 - 105 I N 122.600 - 105 I HN 9.490 - 105 I CA 60.400 - 105 I HA 4.940 - 105 I CB 41.700 - 106 S N 124.100 - 106 S HN 9.090 - 106 S CA 58.500 - 106 S HA 5.640 - 106 S CB 65.400 - 107 L N 126.500 - 107 L HN 9.350 - 107 L CA 53.700 - 107 L HA 5.400 - 107 L CB 48.200 - 108 R N 127.000 - 108 R HN 9.210 - 108 R CA 54.600 - 108 R HA 5.290 - 108 R CB 33.100 - 109 Y N 125.600 - 109 Y HN 9.480 - 109 Y CA 59.300 - 109 Y HA 4.660 - 109 Y CB 41.300 - 110 E N 128.500 - 110 E HN 9.330 - 110 E CA 56.100 - 110 E HA 3.630 - 110 E CB 27.600 - 110 E CG 35.500 - 111 G N 102.700 - 111 G HN 8.400 - 111 G CA 45.500 - 111 G HA2 3.480 - 111 G HA3 4.100 - 112 R N 120.300 - 112 R HN 7.810 - 112 R CA 54.000 - 112 R HA 4.620 - 112 R CB 33.600 - 112 R CG 27.400 - 113 V N 120.600 - 113 V HN 8.230 - 113 V CA 61.100 - 113 V HA 4.710 - 113 V CB 32.500 - 114 Y N 128.800 - 114 Y HN 9.400 - 114 Y CA 56.700 - 114 Y HA 4.220 - 114 Y CB 33.000 - 115 H N 120.100 - 115 H HN 8.310 - 115 H CA 54.200 - 115 H HA 5.630 - 115 H CB 33.300 - 116 Y N 121.700 - 116 Y HN 9.690 - 116 Y CA 56.500 - 116 Y HA 4.780 - 116 Y CB 41.300 - 117 R N 125.200 - 117 R HN 8.750 - 117 R CA 56.300 - 117 R HA 4.460 - 117 R CB 30.500 - 118 I N 123.300 - 118 I HN 8.410 - 118 I CA 61.300 - 118 I HA 3.930 - 118 I CB 37.300 - 119 N N 128.300 - 119 N HN 8.720 - 119 N CA 52.600 - 119 N HA 4.630 - 119 N CB 40.300 - 120 T N 113.800 - 120 T HN 8.310 - 120 T CA 60.900 - 120 T HA 5.040 - 120 T CB 69.900 - 121 A N 129.500 - 121 A HN 9.670 - 121 A CA 51.000 - 121 A HA 4.780 - 121 A CB 21.400 - 122 S CA 61.200 - 122 S HA 3.860 - 122 S CB 62.700 - 123 D N 118.000 - 123 D HN 7.840 - 123 D CA 52.600 - 123 D HA 4.610 - 123 D CB 39.900 - 124 G N 108.000 - 124 G HN 8.160 - 124 G CA 44.900 - 124 G HA2 4.310 - 124 G HA3 3.540 - 125 K N 119.100 - 125 K HN 7.520 - 125 K CA 57.600 - 125 K HA 4.370 - 125 K CB 33.900 - 125 K CG 26.500 - 126 L N 119.700 - 126 L HN 9.210 - 126 L CA 53.500 - 126 L HA 5.530 - 126 L CB 45.800 - 126 L CG 27.300 - 127 Y N 114.500 - 127 Y HN 8.720 - 127 Y CA 57.700 - 127 Y HA 5.130 - 127 Y CB 41.000 - 128 V N 121.400 - 128 V HN 10.200 - 128 V CA 64.100 - 128 V HA 4.290 - 128 V CB 32.900 - 129 S N 117.500 - 129 S HN 9.220 - 129 S CA 56.800 - 129 S HA 4.890 - 129 S CB 64.100 - 130 S CA 60.600 - 130 S CB 63.400 - 131 E N 116.700 - 131 E HN 8.440 - 131 E CA 57.100 - 131 E HA 4.110 - 131 E CB 29.500 - 131 E CG 36.400 - 132 S N 118.500 - 132 S HN 7.810 - 132 S CA 56.600 - 132 S HA 4.290 - 132 S CB 63.500 - 133 R N 120.000 - 133 R HN 7.600 - 133 R CA 53.100 - 133 R HA 5.060 - 133 R CB 32.900 - 133 R CG 26.500 - 134 F N 118.000 - 134 F HN 9.160 - 134 F CA 57.600 - 134 F HA 4.840 - 134 F CB 44.700 - 135 N N 118.600 - 135 N HN 9.590 - 135 N CA 55.800 - 135 N HA 4.690 - 135 N CB 39.400 - 136 T N 104.700 - 136 T HN 7.430 - 136 T CA 58.800 - 136 T HA 4.920 - 136 T CB 73.400 - 137 L N 123.500 - 137 L HN 9.150 - 137 L CA 57.200 - 137 L HA 4.000 - 137 L CB 41.900 - 137 L CG 27.000 - 138 A N 119.900 - 138 A HN 8.930 - 138 A CA 55.500 - 138 A HA 3.950 - 138 A CB 17.700 - 139 E N 117.400 - 139 E HN 7.630 - 139 E CA 59.000 - 139 E HA 3.870 - 139 E CB 31.200 - 139 E CG 37.900 - 140 L N 123.400 - 140 L HN 7.260 - 140 L CA 58.600 - 140 L HA 2.920 - 140 L CB 42.200 - 140 L CG 27.300 - 141 V N 119.600 - 141 V HN 8.200 - 141 V CA 66.300 - 141 V HA 2.870 - 141 V CB 31.200 - 142 H N 118.400 - 142 H HN 7.960 - 142 H CA 59.800 - 142 H HA 4.080 - 142 H CB 30.000 - 143 H N 120.400 - 143 H HN 7.950 - 143 H CA 60.300 - 143 H HA 3.990 - 143 H CB 31.300 - 144 H N 115.600 - 144 H HN 7.760 - 144 H CA 57.300 - 144 H HA 4.970 - 144 H CB 27.500 - 145 S N 115.500 - 145 S HN 7.580 - 145 S CA 59.800 - 145 S HA 4.680 - 145 S CB 63.300 - 146 T N 113.900 - 146 T HN 7.400 - 146 T CA 63.100 - 146 T HA 4.220 - 146 T CB 70.100 - 147 V N 120.800 - 147 V HN 7.610 - 147 V CA 59.800 - 147 V HA 4.010 - 147 V CB 33.800 - 148 A N 127.800 - 148 A HN 8.280 - 148 A CA 56.200 - 148 A HA 3.540 - 148 A CB 16.900 - 149 D N 116.400 - 149 D HN 8.370 - 149 D CA 54.200 - 149 D HA 4.180 - 149 D CB 41.200 - 150 G N 105.400 - 150 G HN 8.210 - 150 G CA 44.500 - 150 G HA2 4.410 - 150 G HA3 3.450 - 151 L N 119.700 - 151 L HN 7.260 - 151 L CA 53.800 - 151 L HA 3.820 - 151 L CB 42.500 - 151 L CG 26.200 - 152 I N 118.200 - 152 I HN 7.100 - 152 I CA 61.800 - 152 I HA 3.630 - 152 I CB 38.500 - 153 T N 111.100 - 153 T HN 6.780 - 153 T CA 58.900 - 153 T HA 3.970 - 153 T CB 68.500 - 154 T N 106.700 - 154 T HN 7.280 - 154 T CA 60.200 - 154 T HA 3.980 - 154 T CB 69.600 - 155 L N 117.900 - 155 L HN 7.590 - 155 L CA 53.500 - 155 L HA 3.490 - 155 L CB 37.300 - 155 L CG 25.000 - 156 H N 123.100 - 156 H HN 8.380 - 156 H CA 56.900 - 156 H HA 4.750 - 156 H CB 33.600 - 157 Y N 119.300 - 157 Y HN 8.020 - 157 Y CA 54.400 - 157 Y HA 5.240 - 157 Y CB 40.600 - 158 P CA 61.700 - 158 P HA 3.860 - 158 P CB 31.500 - 158 P CG 28.000 - 159 A N 129.800 - 159 A HN 8.730 - 159 A CA 50.100 - 159 A HA 4.540 - 159 A CB 17.900 - 160 P CA 62.900 - 160 P HA 4.390 - 160 P CB 32.000 - 160 P CG 27.500 - 161 K N 121.900 - 161 K HN 8.170 - 161 K CA 56.500 - 161 K HA 4.020 - 161 K CB 33.100 - 161 K CG 25.300 - 162 R N 121.100 - 162 R HN 8.340 - 162 R CA 55.700 - 162 R HA 4.330 - 162 R CB 31.300 - 162 R CG 26.800 - 163 G N 109.600 - 163 G HN 8.390 - 163 G CA 45.200 - 163 G HA2 4.670 - 164 I N 119.500 - 164 I HN 7.900 - 164 I CA 60.900 - 164 I HA 4.120 - 164 I CB 38.500 - 165 R CA 55.500 - 165 R HA 4.800 - 165 R CB 31.200 - 165 R CG 24.600 - 166 D N 127.200 - 166 D HN 7.960 - 166 D CA 55.700 - 166 D HA 4.360 - 166 D CB 42.200 - -S2 -1 0.284868557875 G -2 0.295584834274 S -3 0.330902013593 P -7 0.8398958831 L -8 0.898818719247 F -9 0.91288082732 V -10 0.898030411836 A -11 0.886618368937 L -12 0.881558630619 Y -13 0.857810041022 D -14 0.826930570484 F -21 0.872809201633 T -22 0.86909074861 L -23 0.874649060797 S -24 0.893930068992 I -25 0.892899922839 T -26 0.878611990397 K -27 0.850500023028 G -28 0.842010023633 E -29 0.853295105353 K -30 0.860219090833 L -31 0.832556150696 R -32 0.754887319293 V -33 0.748836880952 L -34 0.768078137972 G -35 0.851446620884 Y -36 0.866160114289 N -37 0.874435790317 H -38 0.851242063497 N -39 0.83005505595 G -40 0.83798845784 E -41 0.862929498382 W -42 0.906949704049 A -43 0.917418405362 E -44 0.92318362676 A -45 0.909613300713 Q -46 0.8946156428 T -49 0.82206184266 G -50 0.83176694556 Q -51 0.827896502619 G -52 0.859106874854 W -53 0.884374686219 V -54 0.886101765277 P -55 0.854979638004 S -56 0.848391373139 N -57 0.866220632519 Y -58 0.898481677475 I -59 0.847663159224 T -60 0.776895647263 P -61 0.747427686418 V -62 0.779937620694 N -63 0.841223880948 S -64 0.86323963096 L -65 0.838014582972 E -66 0.829428888916 K -67 0.841824489206 H -68 0.883050217589 S -69 0.896670187612 W -70 0.887995021828 Y -71 0.876413044862 H -72 0.871055922271 G -73 0.842568952271 P -74 0.836933626379 V -75 0.839636827148 S -76 0.874476599755 R -77 0.871113244323 N -78 0.868431971962 A -79 0.867632157669 A -80 0.881014837053 E -81 0.866630243049 Y -82 0.845233243654 L -83 0.818643106853 L -84 0.815566874688 S -85 0.813012492332 S -86 0.806164190839 G -87 0.77144789296 I -88 0.784565699263 N -89 0.824713054354 G -90 0.903281974907 S -91 0.924242936066 F -92 0.924503013106 L -93 0.919127737888 V -94 0.903017810545 R -95 0.816092448927 E -96 0.701823992763 S -102 0.836780764363 Q -103 0.88109417883 R -104 0.900265380738 S -105 0.908591641147 I -106 0.914923630569 S -107 0.917219588578 L -108 0.906694526435 R -109 0.867148185715 Y -110 0.840950124492 E -111 0.820622745165 G -112 0.834712805071 R -113 0.851143390541 V -114 0.871632010504 Y -115 0.863972960036 H -116 0.806857203885 Y -117 0.726509770836 R -118 0.705012624847 I -119 0.735314605333 N -120 0.817194848697 T -121 0.854400446637 A -122 0.852095312605 S -123 0.800523690403 D -124 0.796768734957 G -125 0.814848952012 K -126 0.873884448068 L -127 0.874176668867 Y -128 0.86014549422 V -129 0.840483721208 S -130 0.828605552506 S -131 0.836331724013 E -132 0.847684185762 S -133 0.868699637135 R -134 0.872688456655 F -135 0.876124546616 N -136 0.883456459154 T -137 0.882570318382 L -138 0.895310521824 A -139 0.907114628394 E -140 0.92962355374 L -141 0.936418613518 V -142 0.932118123017 H -143 0.911780149161 H -144 0.852725983851 H -145 0.803288736171 S -146 0.797205061461 T -147 0.832099525999 V -148 0.87171213715 A -149 0.867614192986 D -150 0.852330020945 G -151 0.852910366063 L -152 0.8646009517 I -153 0.890622500461 T -154 0.89636907196 T -155 0.900239231848 L -156 0.883906936568 H -157 0.867341100964 Y -158 0.825441641613 P -159 0.744526664328 A -160 0.621466392742 P -161 0.588022770288 K -162 0.581295292824 R -163 0.666463232225 G -164 0.722102255205 I -165 0.815053034617 R -166 0.853502392004 D - -pH -7.20 diff --git a/train_model/shifts/4254.tab b/train_model/shifts/4254.tab deleted file mode 100644 index cd3fdf3..0000000 --- a/train_model/shifts/4254.tab +++ /dev/null @@ -1,715 +0,0 @@ -REMARK 67 G CA 44.669 67.377 36.130 -REMARK 67 G HN 8.035 67.377 36.130 -REMARK 67 G HA2 4.127 67.377 36.130 -REMARK 67 G HA3 4.005 67.377 36.130 -REMARK 67 G N 108.694 67.377 36.130 -REMARK 68 G CA 44.599 73.233 36.130 -REMARK 68 G HN 8.365 73.233 36.130 -REMARK 68 G HA2 4.108 73.233 36.130 -REMARK 68 G HA3 3.884 73.233 36.130 -REMARK 68 G N 107.267 73.233 36.130 -REMARK 69 F CA 58.156 71.770 36.130 -REMARK 69 F CB 39.561 71.770 36.130 -REMARK 69 F HN 8.709 71.770 36.130 -REMARK 69 F HA 4.591 71.770 36.130 -REMARK 69 F N 120.585 71.770 36.130 -REMARK 70 G CA 47.470 60.803 36.130 -REMARK 70 G HA2 4.050 60.803 36.130 -REMARK 70 G HA3 3.690 60.803 36.130 -REMARK 100 D CA 55.206 65.043 36.130 -REMARK 100 D CB 40.633 65.043 36.130 -REMARK 100 D HN 8.582 65.043 36.130 -REMARK 100 D HA 4.369 65.043 36.130 -REMARK 100 D N 115.868 65.043 36.130 -REMARK 101 F CA 61.103 69.793 36.130 -REMARK 101 F CB 39.263 69.793 36.130 -REMARK 101 F HN 7.151 69.793 36.130 -REMARK 101 F HA 4.008 69.793 36.130 -REMARK 101 F N 120.603 69.793 36.130 - -DATA SEQUENCE SNQIYSARYS GVDVYEFIHS TGSIMKRKKD DWVNATHILK AANFAKAKRT -DATA SEQUENCE RILEKEVLKE THEKVQGGFG KYQGTWVPLN IAKQLAEKFS VYDQLKPLFD -DATA SEQUENCE FTQTDGSASP PPAPKHHHAS KVDKLAAALE HHHHH - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 N CA 53.208 - 2 N CB 38.721 - 3 Q CA 55.740 - 3 Q CB 29.611 - 3 Q CG 33.811 - 3 Q HN 8.452 - 3 Q HA 4.135 - 3 Q N 119.773 - 4 I CA 59.413 - 4 I CB 38.230 - 4 I HN 7.396 - 4 I HA 4.601 - 4 I N 120.876 - 5 Y CA 56.299 - 5 Y CB 41.655 - 5 Y HN 8.830 - 5 Y HA 5.160 - 5 Y N 124.747 - 6 S CA 58.052 - 6 S CB 64.741 - 6 S HN 8.877 - 6 S HA 5.240 - 6 S N 116.423 - 7 A CA 51.529 - 7 A CB 23.813 - 7 A HN 8.774 - 7 A HA 4.528 - 7 A N 125.857 - 8 R CA 55.246 - 8 R CB 32.802 - 8 R HN 7.922 - 8 R HA 5.082 - 8 R N 121.695 - 10 S CA 58.257 - 10 S CB 61.880 - 11 G CA 44.717 - 11 G HN 8.502 - 11 G HA2 4.008 - 11 G HA3 3.341 - 11 G N 103.406 - 12 V CA 61.931 - 12 V CB 33.015 - 12 V HN 7.934 - 12 V HA 3.905 - 12 V N 122.805 - 13 D CA 54.824 - 13 D CB 41.741 - 13 D HN 8.152 - 13 D HA 5.128 - 13 D N 125.857 - 14 V CA 58.863 - 14 V CB 36.208 - 14 V HN 9.437 - 14 V HA 5.214 - 14 V N 117.255 - 15 Y CA 55.789 - 15 Y CB 39.606 - 15 Y HN 9.665 - 15 Y HA 5.552 - 15 Y N 120.307 - 16 E CA 55.190 - 16 E CB 33.177 - 16 E HN 9.635 - 16 E HA 4.979 - 16 E N 125.024 - 17 F CA 54.300 - 17 F CB 42.957 - 17 F HN 9.353 - 17 F HA 5.413 - 17 F N 127.244 - 18 I CA 60.435 - 18 I CB 34.965 - 18 I HN 8.642 - 18 I HA 3.955 - 18 I N 128.354 - 19 H CA 55.370 - 19 H CB 33.602 - 19 H HN 7.959 - 19 H HA 4.437 - 19 H N 129.189 - 20 S CA 61.627 - 20 S HN 7.448 - 20 S N 120.862 - 21 T CA 62.560 - 21 T CB 70.672 - 21 T HN 8.357 - 21 T HA 4.322 - 21 T N 111.151 - 22 G CA 43.891 - 22 G HN 7.485 - 22 G HA2 4.530 - 22 G HA3 3.643 - 22 G N 110.319 - 23 S CA 59.401 - 23 S CB 63.659 - 23 S HN 8.058 - 23 S HA 4.906 - 23 S N 114.481 - 24 I CA 59.429 - 24 I CB 39.232 - 24 I HN 9.389 - 24 I HA 4.672 - 24 I N 124.489 - 25 M CA 55.212 - 25 M CB 38.453 - 25 M HN 9.370 - 25 M HA 6.010 - 25 M N 126.134 - 26 K CA 54.224 - 26 K CB 38.190 - 26 K HN 9.002 - 26 K HA 5.691 - 26 K N 119.752 - 27 R CA 58.650 - 27 R CB 32.910 - 27 R HN 10.504 - 27 R HA 4.560 - 27 R N 127.934 - 28 K CA 59.423 - 28 K CB 33.050 - 28 K HN 7.991 - 28 K HA 4.112 - 28 K N 124.211 - 29 K CA 59.116 - 29 K CB 32.339 - 29 K HN 9.371 - 29 K HA 4.079 - 29 K N 115.878 - 30 D CA 52.458 - 30 D CB 41.717 - 30 D HN 7.073 - 30 D HA 4.887 - 30 D N 112.261 - 31 D CA 57.050 - 31 D CB 40.350 - 31 D HN 8.221 - 31 D HA 4.839 - 31 D N 115.868 - 32 W CA 59.255 - 32 W CB 28.599 - 32 W HN 8.192 - 32 W HA 5.012 - 32 W N 116.250 - 33 V CA 60.124 - 33 V CB 35.634 - 33 V HN 9.482 - 33 V HA 5.001 - 33 V N 120.036 - 34 N CA 53.039 - 34 N CB 35.766 - 34 N HN 6.757 - 34 N HA 3.162 - 34 N N 125.613 - 35 A CA 54.039 - 35 A CB 18.311 - 35 A HN 9.284 - 35 A HA 3.863 - 35 A N 130.574 - 36 T CA 68.566 - 36 T CB 67.056 - 36 T HN 8.047 - 36 T HA 3.628 - 36 T N 117.816 - 37 H CA 56.971 - 37 H CB 32.849 - 37 H HN 7.177 - 37 H HA 4.321 - 37 H N 119.198 - 38 I CA 65.669 - 38 I CB 37.287 - 38 I HN 7.338 - 38 I HA 3.329 - 38 I N 118.365 - 39 L CA 56.900 - 39 L CB 41.214 - 39 L HN 7.841 - 39 L HA 3.880 - 39 L N 116.145 - 40 K CA 59.882 - 40 K CB 32.350 - 40 K HN 8.202 - 40 K HA 4.073 - 40 K N 119.752 - 41 A CA 53.814 - 41 A CB 16.455 - 41 A HN 7.689 - 41 A HA 4.409 - 41 A N 123.637 - 42 A CA 51.338 - 42 A CB 17.580 - 42 A HN 7.003 - 42 A HA 4.015 - 42 A N 117.853 - 43 N CA 54.002 - 43 N CB 36.513 - 43 N HN 7.945 - 43 N HA 4.296 - 43 N N 111.429 - 44 F CA 54.949 - 44 F CB 38.897 - 44 F HN 7.179 - 44 F HA 4.968 - 44 F N 116.145 - 45 A CA 51.752 - 45 A CB 19.200 - 45 A HN 9.023 - 45 A HA 4.359 - 45 A N 127.522 - 46 K HN 8.916 - 46 K HA 4.863 - 46 K N 122.240 - 47 A CA 55.340 - 47 A CB 17.770 - 47 A HN 9.223 - 47 A N 118.798 - 48 K CA 58.312 - 48 K CB 32.667 - 48 K HN 7.290 - 48 K HA 4.020 - 48 K N 118.670 - 49 R CA 60.483 - 49 R CB 30.565 - 49 R HN 8.498 - 49 R N 117.255 - 50 T CA 66.792 - 50 T CB 68.816 - 50 T HN 8.321 - 50 T HA 3.786 - 50 T N 114.203 - 51 R CA 58.984 - 51 R CB 29.813 - 51 R HN 7.430 - 51 R HA 4.096 - 51 R N 120.862 - 52 I CA 64.742 - 52 I CB 37.579 - 52 I HN 8.165 - 52 I HA 3.699 - 52 I N 120.030 - 53 L CA 58.267 - 53 L CB 41.079 - 53 L HN 8.522 - 53 L HA 3.784 - 53 L N 120.307 - 54 E CA 59.175 - 54 E CB 29.506 - 54 E HN 8.045 - 54 E HA 3.830 - 54 E N 117.261 - 55 K CA 57.865 - 55 K CB 33.293 - 55 K HN 7.810 - 55 K HA 4.209 - 55 K N 116.158 - 56 E CA 57.329 - 56 E CB 31.190 - 56 E HN 8.550 - 56 E HA 4.482 - 56 E N 114.481 - 57 V CA 63.531 - 57 V CB 32.371 - 57 V HN 7.925 - 57 V HA 4.086 - 57 V N 115.313 - 58 L CA 57.017 - 58 L CB 40.808 - 58 L HN 7.561 - 58 L HA 3.522 - 58 L N 118.643 - 59 K CA 56.201 - 59 K CB 31.950 - 59 K HN 7.669 - 59 K HA 4.332 - 59 K N 114.505 - 60 E CA 53.545 - 60 E CB 31.396 - 60 E HN 7.851 - 60 E HA 4.788 - 60 E N 120.019 - 61 T CA 64.108 - 61 T CB 69.366 - 61 T HN 8.807 - 61 T HA 4.164 - 61 T N 120.030 - 62 H CA 56.416 - 62 H CB 31.028 - 62 H HN 8.095 - 62 H HA 5.527 - 62 H N 117.810 - 63 E CA 55.460 - 63 E CB 33.813 - 63 E HN 9.609 - 63 E HA 4.695 - 63 E N 120.586 - 64 K CA 56.397 - 64 K CB 33.175 - 64 K HN 9.475 - 64 K N 127.522 - 65 V HN 9.126 - 65 V HA 4.327 - 65 V N 127.799 - 66 Q CA 54.813 - 66 Q CB 30.821 - 66 Q CG 33.979 - 72 Y CA 58.312 - 72 Y CB 40.909 - 73 Q CA 56.678 - 73 Q CB 29.816 - 73 Q CG 34.247 - 73 Q HN 7.006 - 73 Q HA 3.854 - 73 Q N 113.923 - 74 G CA 44.426 - 74 G HN 8.662 - 74 G HA2 4.536 - 74 G HA3 3.917 - 74 G N 108.376 - 75 T CA 62.418 - 75 T CB 69.212 - 75 T HN 7.868 - 75 T HA 5.052 - 75 T N 118.365 - 76 W CA 56.578 - 76 W CB 30.171 - 76 W HN 9.872 - 76 W HA 5.195 - 76 W N 129.777 - 77 V CA 57.358 - 77 V CB 33.876 - 77 V HN 9.289 - 77 V HA 4.716 - 77 V N 113.144 - 78 P CA 61.552 - 78 P CB 32.468 - 79 L CA 58.858 - 79 L CB 40.987 - 79 L HN 8.689 - 79 L HA 3.945 - 79 L N 123.637 - 80 N CA 56.651 - 80 N CB 36.325 - 80 N HN 8.759 - 80 N HA 4.212 - 80 N N 113.104 - 81 I CA 62.074 - 81 I CB 36.483 - 81 I HN 6.919 - 81 I HA 3.758 - 81 I N 121.976 - 82 A CA 55.209 - 82 A CB 18.853 - 82 A HN 8.300 - 82 A HA 3.664 - 82 A N 123.927 - 83 K CA 60.433 - 83 K CB 32.549 - 83 K HN 8.514 - 83 K HA 3.462 - 83 K N 117.273 - 84 Q CA 58.842 - 84 Q CB 28.431 - 84 Q CG 34.060 - 84 Q HN 7.238 - 84 Q HA 4.047 - 84 Q N 118.106 - 85 L CA 57.539 - 85 L CB 42.841 - 85 L HN 8.409 - 85 L HA 4.071 - 85 L N 121.486 - 86 A CA 54.320 - 86 A CB 18.253 - 86 A HN 8.612 - 86 A HA 3.910 - 86 A N 118.365 - 87 E CA 59.418 - 87 E CB 29.580 - 87 E HN 8.496 - 87 E HA 4.154 - 87 E N 118.088 - 88 K CA 59.370 - 88 K CB 31.703 - 88 K HN 8.152 - 88 K HA 3.832 - 88 K N 121.972 - 89 F CA 57.333 - 89 F CB 37.670 - 89 F HN 7.500 - 89 F HA 5.019 - 89 F N 113.937 - 90 S CA 59.543 - 90 S CB 61.219 - 90 S HN 7.732 - 90 S HA 4.356 - 90 S N 110.041 - 91 V CA 59.642 - 91 V CB 32.760 - 91 V HN 8.629 - 91 V HA 4.917 - 91 V N 108.099 - 92 Y CA 62.919 - 92 Y CB 38.222 - 92 Y HN 7.705 - 92 Y HA 3.740 - 92 Y N 124.207 - 93 D CA 57.518 - 93 D CB 39.526 - 93 D HN 8.633 - 93 D HA 4.074 - 93 D N 116.466 - 94 Q CA 57.700 - 94 Q CB 29.613 - 94 Q CG 34.325 - 94 Q HN 7.586 - 94 Q HA 4.114 - 94 Q N 115.590 - 95 L CA 54.025 - 95 L CB 42.330 - 95 L HN 7.099 - 95 L HA 3.954 - 95 L N 115.868 - 96 K CA 61.270 - 96 K CB 30.614 - 96 K HN 7.563 - 96 K HA 3.553 - 96 K N 123.933 - 97 P CA 65.788 - 97 P CB 30.915 - 98 L CA 56.216 - 98 L CB 41.167 - 98 L HN 6.776 - 98 L HA 3.926 - 98 L N 113.961 - 99 F CA 60.004 - 99 F CB 37.430 - 99 F HN 7.490 - 99 F HA 4.091 - 99 F N 118.088 - 102 T CA 60.054 - 102 T CB 70.763 - 102 T HN 7.416 - 102 T HA 4.250 - 102 T N 121.714 - 103 Q CA 55.432 - 103 Q CB 30.243 - 103 Q CG 34.139 - 103 Q HN 8.282 - 103 Q HA 4.351 - 103 Q N 122.242 - 104 T CA 62.116 - 104 T CB 69.704 - 104 T HN 8.430 - 104 T HA 4.370 - 104 T N 117.550 - 105 D CA 54.578 - 105 D CB 40.710 - 105 D HN 8.363 - 105 D HA 4.561 - 105 D N 122.527 - 106 G CA 45.281 - 106 G HN 8.496 - 106 G HA2 3.984 - 106 G N 110.327 - 107 S CA 58.651 - 107 S CB 64.259 - 107 S HN 8.069 - 107 S HA 4.428 - 107 S N 116.455 - 108 A CA 52.072 - 108 A CB 19.245 - 108 A HN 8.456 - 108 A N 125.579 - 109 S CA 56.658 - 109 S CB 62.967 - 109 S HN 8.520 - 109 S N 117.255 - 112 P CA 62.177 - 112 P CB 31.700 - 113 A CA 50.266 - 113 A CB 17.217 - 113 A HN 8.411 - 113 A HA 3.969 - 113 A N 125.002 - 114 P CA 62.567 - 114 P CB 31.954 - 115 K CA 56.243 - 115 K CB 32.806 - 115 K HN 8.421 - 115 K HA 4.141 - 115 K N 121.722 - 117 H CA 56.205 - 117 H CB 30.259 - 118 H CA 56.303 - 118 H CB 30.859 - 118 H HN 8.262 - 118 H HA 4.839 - 118 H N 119.781 - 119 A CA 52.496 - 119 A CB 19.035 - 119 A HN 8.364 - 119 A HA 4.397 - 119 A N 125.857 - 120 S CA 58.257 - 120 S CB 63.547 - 120 S HN 8.354 - 120 S N 114.942 - 121 K CA 56.435 - 121 K CB 32.760 - 121 K HN 8.462 - 121 K HA 4.300 - 121 K N 123.650 - 122 V CA 62.404 - 122 V CB 32.651 - 122 V HN 8.138 - 122 V HA 4.016 - 122 V N 120.889 - 123 D CA 54.286 - 123 D CB 41.041 - 123 D HN 8.377 - 123 D HA 4.578 - 123 D N 124.492 - 124 K CA 56.991 - 124 K CB 32.677 - 124 K HN 8.356 - 124 K HA 4.173 - 124 K N 122.535 - 125 L CA 55.527 - 125 L CB 41.767 - 125 L HN 8.236 - 125 L HA 4.269 - 125 L N 122.250 - 126 A CA 52.892 - 126 A CB 18.872 - 126 A HN 8.068 - 126 A HA 4.183 - 126 A N 123.975 - 127 A CA 52.615 - 127 A CB 18.823 - 127 A HN 8.065 - 127 A HA 4.251 - 127 A N 121.972 - 128 A CA 52.695 - 128 A CB 18.826 - 128 A HN 8.149 - 128 A HA 4.216 - 128 A N 122.503 - 129 L CA 55.235 - 129 L CB 42.120 - 129 L HN 8.038 - 129 L HA 4.235 - 129 L N 120.579 - 130 E CA 56.453 - 130 E CB 30.237 - 130 E HN 8.172 - 130 E HA 4.162 - 130 E N 120.585 - -S2 -2 0.568815815706 N -3 0.637701631974 Q -4 0.79409050534 I -5 0.852281882578 Y -6 0.864853196579 S -7 0.859533668152 A -8 0.856997667043 R -10 0.818246829786 S -11 0.807477331005 G -12 0.833576944889 V -13 0.882094190996 D -14 0.923086174919 V -15 0.93293463676 Y -16 0.924687115825 E -17 0.911338001267 F -18 0.882483354139 I -19 0.84933509638 H -20 0.827750950369 S -21 0.794600481199 T -22 0.800010647064 G -23 0.818441171501 S -24 0.880624996707 I -25 0.917467500694 M -26 0.925316334377 K -27 0.905034193751 R -28 0.878959681033 K -29 0.867915343896 K -30 0.866032129405 D -31 0.882825271987 D -32 0.896108015596 W -33 0.913175501015 V -34 0.92138891553 N -35 0.921226322571 A -36 0.927461016369 T -37 0.920377787755 H -38 0.918276402988 I -39 0.891527238939 L -40 0.866985139471 K -41 0.840674612035 A -42 0.845811942124 A -43 0.846773492075 N -44 0.856324776376 F -45 0.851427617357 A -46 0.86450563699 K -47 0.876565727802 A -48 0.891026180625 K -49 0.899683321754 R -50 0.900988615078 T -51 0.896319432228 R -52 0.895186078138 I -53 0.889470907656 L -54 0.873503753721 E -55 0.822666358336 K -56 0.812022136209 E -57 0.808594241903 V -58 0.847240938548 L -59 0.843390266801 K -60 0.855953900308 E -61 0.84948455067 T -62 0.842853561231 H -63 0.809203548545 E -64 0.79156782978 K -65 0.79620961387 V -66 0.820458175489 Q -72 0.851255784099 Y -73 0.838905076209 Q -74 0.827525083343 G -75 0.85100328432 T -76 0.875326262952 W -77 0.90440012846 V -78 0.903177531429 P -79 0.895846009336 L -80 0.888561700984 N -81 0.887283015733 I -82 0.896532536967 A -83 0.897632695046 K -84 0.884408816783 Q -85 0.862231076938 L -86 0.852760507976 A -87 0.853396517011 E -88 0.854691945228 K -89 0.865585325166 F -90 0.88557768446 S -91 0.917473262396 V -92 0.923392969712 Y -93 0.910549930818 D -94 0.899958013226 Q -95 0.903770272761 L -96 0.917714347562 K -97 0.9099835041 P -98 0.890582986752 L -99 0.871408433599 F -102 0.760250080345 T -103 0.679842535561 Q -104 0.621732537673 T -105 0.58940403415 D -106 0.486618838816 G -107 0.412231101823 S -108 0.392053979251 A -109 0.485532915565 S -112 0.766887414764 P -113 0.72372971852 A -114 0.64204781157 P -115 0.552798481288 K -117 0.517233059344 H -118 0.488375437954 H -119 0.325357804352 A -120 0.22149632419 S -121 0.241731801762 K -122 0.361811633694 V -123 0.528258157751 D -124 0.424770675878 K -125 0.342165835644 L -126 0.281192318321 A -127 0.279190314454 A -128 0.279157065937 A -129 0.286496511208 L -130 0.300994011921 E - -pH -7.60 diff --git a/train_model/shifts/4267.tab b/train_model/shifts/4267.tab deleted file mode 100644 index f90f84c..0000000 --- a/train_model/shifts/4267.tab +++ /dev/null @@ -1,1240 +0,0 @@ -REMARK 4 S HN 8.510 54.173 32.140 -REMARK 4 S HA 4.550 54.173 32.140 -REMARK 4 S C 175.110 54.173 32.140 -REMARK 4 S CA 58.420 54.173 32.140 -REMARK 4 S CB 63.580 54.173 32.140 -REMARK 4 S N 116.810 54.173 32.140 -REMARK 5 T HN 8.380 53.623 32.140 -REMARK 5 T HA 4.410 53.623 32.140 -REMARK 5 T C 174.810 53.623 32.140 -REMARK 5 T CA 62.030 53.623 32.140 -REMARK 5 T CB 69.520 53.623 32.140 -REMARK 5 T N 115.320 53.623 32.140 -REMARK 45 E HN 8.490 55.523 32.140 -REMARK 45 E HA 4.500 55.523 32.140 -REMARK 45 E CA 55.430 55.523 32.140 -REMARK 45 E CB 30.420 55.523 32.140 -REMARK 45 E N 126.500 55.523 32.140 -REMARK 46 D HN 8.440 61.420 32.140 -REMARK 46 D HA 4.460 61.420 32.140 -REMARK 46 D C 177.080 61.420 32.140 -REMARK 46 D CA 55.890 61.420 32.140 -REMARK 46 D CB 40.950 61.420 32.140 -REMARK 46 D N 123.680 61.420 32.140 -REMARK 47 K HN 8.470 61.963 32.140 -REMARK 47 K HA 4.220 61.963 32.140 -REMARK 47 K C 176.340 61.963 32.140 -REMARK 47 K CA 57.010 61.963 32.140 -REMARK 47 K CB 32.300 61.963 32.140 -REMARK 47 K CG 25.600 61.963 32.140 -REMARK 47 K N 118.180 61.963 32.140 -REMARK 48 D HN 7.910 55.310 32.140 -REMARK 48 D HA 4.920 55.310 32.140 -REMARK 48 D CA 52.180 55.310 32.140 -REMARK 48 D N 118.690 55.310 32.140 - -DATA SEQUENCE MQDSTSDLIP APPLSKVPLQ QNFQDNQFQG KWYVVGLAGN AILREDKDPQ -DATA SEQUENCE KMYATIYELK EDKSYNVTSV LFRKKKCDYW IRTFVPGCQP GEFTLGNIKS -DATA SEQUENCE YPGLTSYLVR VVSTNYNQHA MVFFKKVSQN REYFKITLYG RTKELTSELK -DATA SEQUENCE ENFIRFSKSL GLPENHIVFP VPIDQCIDG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 Q HA 4.410 - 2 Q C 178.110 - 2 Q CA 55.710 - 2 Q CB 29.530 - 3 D HN 8.580 - 3 D HA 4.640 - 3 D C 176.410 - 3 D CA 54.220 - 3 D CB 41.190 - 3 D N 122.810 - 6 S HN 8.260 - 6 S HA 4.500 - 6 S C 174.170 - 6 S CA 58.340 - 6 S CB 63.730 - 6 S N 117.630 - 7 D HN 8.320 - 7 D HA 4.640 - 7 D C 175.750 - 7 D CA 54.190 - 7 D CB 40.950 - 7 D N 122.500 - 8 L HN 8.060 - 8 L HA 4.550 - 8 L C 177.420 - 8 L CA 54.050 - 8 L CB 43.330 - 8 L CG 27.300 - 8 L N 122.640 - 9 I HN 8.850 - 9 I HA 4.270 - 9 I CA 59.640 - 9 I CB 39.720 - 9 I N 128.270 - 10 P HA 4.480 - 10 P C 175.850 - 10 P CA 62.280 - 10 P CB 32.150 - 10 P CG 27.400 - 11 A HN 8.500 - 11 A HA 3.920 - 11 A CA 49.600 - 11 A CB 16.280 - 11 A N 121.750 - 12 P HA 4.590 - 12 P CA 59.900 - 12 P CG 26.800 - 13 P HA 4.360 - 13 P C 178.110 - 13 P CA 61.930 - 13 P CB 31.190 - 13 P CG 30.100 - 14 L HN 8.520 - 14 L HA 3.620 - 14 L C 178.650 - 14 L CA 56.880 - 14 L CB 40.240 - 14 L CG 26.700 - 14 L N 122.640 - 15 S HN 7.870 - 15 S HA 4.040 - 15 S C 176.040 - 15 S CA 59.610 - 15 S CB 61.660 - 15 S N 112.280 - 16 K HN 7.600 - 16 K HA 4.220 - 16 K C 174.480 - 16 K CA 55.790 - 16 K CB 32.620 - 16 K CG 24.100 - 16 K N 120.220 - 17 V HN 7.400 - 17 V HA 4.270 - 17 V CA 59.050 - 17 V CB 31.220 - 17 V N 120.270 - 18 P HA 4.210 - 18 P C 171.630 - 18 P CA 62.850 - 18 P CB 32.020 - 18 P CG 26.900 - 19 L HN 7.400 - 19 L HA 4.640 - 19 L C 177.270 - 19 L CA 51.940 - 19 L CB 46.050 - 19 L CG 27.200 - 19 L N 116.940 - 20 Q HN 8.520 - 20 Q HA 3.940 - 20 Q C 174.860 - 20 Q CA 55.380 - 20 Q CB 28.430 - 20 Q N 127.490 - 21 Q HN 8.940 - 21 Q HA 4.130 - 21 Q C 176.780 - 21 Q CA 56.160 - 21 Q CB 29.050 - 21 Q CG 33.590 - 21 Q N 130.350 - 22 N HN 9.230 - 22 N HA 4.480 - 22 N C 175.300 - 22 N CA 53.480 - 22 N CB 37.140 - 22 N CG 178.230 - 22 N N 120.600 - 23 F HN 8.000 - 23 F HA 4.080 - 23 F C 175.550 - 23 F CA 59.750 - 23 F CB 39.530 - 23 F N 117.830 - 24 Q HN 7.560 - 24 Q HA 4.320 - 24 Q C 174.020 - 24 Q CA 52.720 - 24 Q CB 29.050 - 24 Q CG 32.200 - 24 Q N 128.240 - 25 D HN 8.700 - 25 D HA 4.180 - 25 D C 180.670 - 25 D CA 55.940 - 25 D CB 38.570 - 25 D N 126.450 - 26 N HN 9.190 - 26 N HA 4.390 - 26 N C 177.130 - 26 N CA 55.480 - 26 N CB 37.140 - 26 N CG 176.190 - 26 N N 121.220 - 27 Q HN 7.030 - 27 Q HA 4.250 - 27 Q C 176.240 - 27 Q CA 56.780 - 27 Q CB 28.810 - 27 Q CG 33.400 - 27 Q N 117.560 - 28 F HN 7.520 - 28 F HA 4.550 - 28 F C 173.040 - 28 F CA 59.510 - 28 F CB 41.430 - 28 F N 119.510 - 29 Q HN 6.730 - 29 Q HA 4.410 - 29 Q C 174.660 - 29 Q CA 56.020 - 29 Q CB 31.910 - 29 Q N 109.750 - 30 G HN 9.580 - 30 G HA2 4.340 - 30 G HA3 3.760 - 30 G C 172.400 - 30 G CA 43.310 - 30 G N 109.710 - 31 K HN 8.580 - 31 K HA 4.360 - 31 K C 175.400 - 31 K CA 56.860 - 31 K CB 32.380 - 31 K N 120.600 - 32 W HN 8.990 - 32 W HA 4.650 - 32 W C 174.520 - 32 W CA 54.890 - 32 W CB 31.930 - 32 W N 130.530 - 33 Y HN 9.950 - 33 Y HA 4.590 - 33 Y C 176.530 - 33 Y CA 58.570 - 33 Y CB 39.050 - 33 Y N 120.800 - 34 V HN 8.440 - 34 V HA 4.170 - 34 V C 173.240 - 34 V CA 64.310 - 34 V CB 30.240 - 34 V N 123.120 - 35 V HN 8.450 - 35 V HA 4.180 - 35 V C 176.680 - 35 V CA 62.680 - 35 V CB 33.100 - 35 V N 106.740 - 36 G HN 8.260 - 36 G HA2 4.800 - 36 G HA3 2.920 - 36 G C 170.190 - 36 G CA 45.110 - 36 G N 106.740 - 37 L HN 9.280 - 37 L HA 5.240 - 37 L C 173.090 - 37 L CA 54.470 - 37 L CB 47.620 - 37 L CG 26.700 - 37 L N 125.140 - 38 A HN 9.140 - 38 A HA 5.690 - 38 A C 176.540 - 38 A CA 50.140 - 38 A CB 24.770 - 38 A N 125.450 - 39 G HN 7.960 - 39 G HA2 3.730 - 39 G HA3 4.630 - 39 G C 173.290 - 39 G CA 47.080 - 39 G N 105.610 - 40 N HN 7.710 - 40 N HA 3.940 - 40 N C 175.300 - 40 N CA 54.720 - 40 N CB 37.140 - 40 N N 117.160 - 41 A HN 9.490 - 41 A HA 4.730 - 41 A C 175.950 - 41 A CA 50.950 - 41 A CB 18.820 - 41 A N 124.770 - 42 I HN 6.760 - 42 I HA 4.040 - 42 I C 173.340 - 42 I CA 59.520 - 42 I CB 38.330 - 42 I N 121.310 - 43 L HN 7.960 - 43 L HA 4.630 - 43 L C 176.590 - 43 L CA 52.830 - 43 L CB 44.650 - 43 L CG 27.100 - 43 L N 124.790 - 44 R HN 8.350 - 44 R HA 3.990 - 44 R CA 56.960 - 44 R CB 30.640 - 44 R N 123.790 - 49 P CG 27.000 - 51 K HN 8.630 - 51 K HA 4.680 - 51 K CA 55.460 - 51 K CB 33.820 - 52 M HN 8.830 - 52 M HA 3.820 - 52 M CA 58.430 - 52 M CB 34.310 - 52 M N 123.270 - 53 Y HN 6.850 - 53 Y HA 5.360 - 53 Y C 172.200 - 53 Y CA 54.440 - 53 Y CB 40.480 - 53 Y N 118.400 - 54 A HN 8.330 - 54 A HA 5.380 - 54 A C 175.850 - 54 A CA 49.960 - 54 A CB 22.860 - 54 A N 120.750 - 55 T HN 9.340 - 55 T HA 5.200 - 55 T C 171.960 - 55 T CA 61.410 - 55 T CB 72.170 - 55 T N 116.710 - 56 I HN 9.510 - 56 I HA 4.620 - 56 I C 175.400 - 56 I CA 60.220 - 56 I CB 40.000 - 56 I N 127.710 - 57 Y HN 8.880 - 57 Y HA 4.590 - 57 Y C 176.140 - 57 Y CA 57.430 - 57 Y CB 39.910 - 57 Y N 127.910 - 58 E HN 9.130 - 58 E HA 4.960 - 58 E C 174.660 - 58 E CA 55.190 - 58 E CB 32.380 - 58 E N 125.980 - 59 L HN 8.930 - 59 L HA 4.450 - 59 L C 176.290 - 59 L CA 55.230 - 59 L CB 43.520 - 59 L CG 26.300 - 59 L N 130.130 - 60 K HN 9.120 - 60 K HA 4.640 - 60 K C 179.050 - 60 K CA 54.270 - 60 K CB 32.380 - 60 K N 127.400 - 61 E HN 9.110 - 61 E HA 4.040 - 61 E CA 59.240 - 61 E CB 28.880 - 61 E N 121.950 - 62 D HN 7.710 - 62 D HA 4.500 - 62 D C 176.590 - 62 D CA 53.090 - 62 D CB 39.290 - 62 D N 116.450 - 63 K HN 8.020 - 63 K HA 3.670 - 63 K C 174.270 - 63 K CA 58.450 - 63 K CB 28.340 - 63 K CG 25.400 - 63 K N 111.200 - 64 S HN 7.940 - 64 S HA 4.920 - 64 S C 173.140 - 64 S CA 57.940 - 64 S CB 65.230 - 64 S N 111.750 - 65 Y HN 9.150 - 65 Y HA 5.760 - 65 Y C 177.420 - 65 Y CA 56.320 - 65 Y CB 42.140 - 65 Y N 113.300 - 66 N HN 9.370 - 66 N HA 4.960 - 66 N C 174.710 - 66 N CA 53.450 - 66 N CB 39.760 - 66 N CG 175.520 - 66 N N 121.150 - 67 V HN 9.040 - 67 V HA 4.410 - 67 V C 175.210 - 67 V CA 61.320 - 67 V CB 32.050 - 67 V N 130.240 - 68 T HN 8.800 - 68 T HA 5.000 - 68 T C 175.110 - 68 T CA 61.480 - 68 T CB 70.470 - 68 T N 125.190 - 69 S HN 9.430 - 69 S HA 5.870 - 69 S C 171.660 - 69 S CA 57.820 - 69 S CB 64.520 - 69 S N 123.880 - 70 V HN 9.160 - 70 V HA 4.590 - 70 V C 173.580 - 70 V CA 60.620 - 70 V CB 33.810 - 70 V N 125.280 - 71 L HN 8.540 - 71 L HA 4.920 - 71 L C 174.910 - 71 L CA 53.470 - 71 L CB 45.710 - 71 L CG 27.400 - 71 L N 123.880 - 72 F HN 9.270 - 72 F HA 5.350 - 72 F C 174.970 - 72 F CA 55.520 - 72 F CB 40.100 - 72 F N 123.010 - 73 R HN 8.610 - 73 R HA 4.320 - 73 R C 174.710 - 73 R CA 54.940 - 73 R CB 32.400 - 73 R CG 24.800 - 73 R N 127.600 - 74 K HN 8.930 - 74 K HA 3.670 - 74 K C 177.070 - 74 K CA 57.200 - 74 K CB 30.000 - 74 K N 123.360 - 75 K HN 7.990 - 75 K HA 3.430 - 75 K C 174.910 - 75 K CA 57.580 - 75 K CB 30.240 - 75 K N 109.330 - 76 K HN 7.590 - 76 K HA 4.780 - 76 K C 173.830 - 76 K CA 54.580 - 76 K CB 35.480 - 76 K N 119.400 - 77 C HN 8.510 - 77 C HA 5.470 - 77 C C 173.580 - 77 C CA 52.870 - 77 C CB 36.590 - 77 C N 117.740 - 78 D HN 9.340 - 78 D HA 4.960 - 78 D C 173.630 - 78 D CA 52.390 - 78 D CB 44.760 - 78 D N 127.110 - 79 Y HN 8.240 - 79 Y HA 5.470 - 79 Y C 175.600 - 79 Y CA 56.380 - 79 Y CB 40.950 - 79 Y N 118.250 - 80 W HN 9.040 - 80 W HA 5.200 - 80 W C 174.990 - 80 W CA 54.910 - 80 W CB 31.060 - 80 W N 124.940 - 81 I HN 9.040 - 81 I HA 5.010 - 81 I C 175.210 - 81 I CA 60.730 - 81 I CB 40.000 - 81 I N 130.090 - 82 R HN 8.880 - 82 R HA 4.550 - 82 R C 173.140 - 82 R CA 54.340 - 82 R CB 33.730 - 82 R N 126.670 - 83 T HN 8.360 - 83 T HA 5.380 - 83 T C 174.420 - 83 T CA 60.870 - 83 T CB 71.040 - 83 T N 114.770 - 84 F HN 9.320 - 84 F HA 6.080 - 84 F C 174.860 - 84 F CA 52.010 - 84 F CB 39.290 - 84 F N 126.560 - 85 V HN 9.370 - 85 V HA 4.920 - 85 V CA 58.500 - 85 V CB 32.400 - 85 V N 121.440 - 86 P HA 4.280 - 86 P C 177.370 - 86 P CA 64.480 - 86 P CB 32.620 - 87 G HN 8.250 - 87 G HA2 3.460 - 87 G HA3 4.450 - 87 G C 174.520 - 87 G CA 43.050 - 87 G N 111.570 - 89 Q HN 7.520 - 89 Q HA 4.820 - 89 Q CA 52.360 - 89 Q CB 30.050 - 89 Q CG 32.950 - 89 Q N 116.250 - 90 P HA 4.480 - 90 P C 177.320 - 90 P CA 63.230 - 90 P CB 31.670 - 90 P CG 28.000 - 91 G HN 8.330 - 91 G HA2 1.890 - 91 G HA3 3.780 - 91 G C 171.020 - 91 G CA 44.170 - 91 G N 112.730 - 92 E HN 7.590 - 92 E HA 5.430 - 92 E C 176.780 - 92 E CA 53.570 - 92 E CB 33.570 - 92 E CG 38.600 - 92 E N 118.450 - 93 F HN 9.240 - 93 F HA 5.330 - 93 F C 174.470 - 93 F CA 56.080 - 93 F CB 43.810 - 93 F N 120.270 - 94 T HN 9.300 - 94 T HA 5.150 - 94 T C 173.880 - 94 T CA 59.340 - 94 T CB 70.930 - 94 T N 112.810 - 95 L HN 7.790 - 95 L HA 4.920 - 95 L C 177.520 - 95 L CA 54.300 - 95 L CB 43.810 - 95 L N 122.720 - 96 G HN 9.300 - 96 G HA2 3.630 - 96 G HA3 4.150 - 96 G C 174.120 - 96 G CA 45.720 - 96 G N 113.660 - 97 N HN 8.920 - 97 N HA 4.640 - 97 N C 176.780 - 97 N CA 53.360 - 97 N CB 36.910 - 97 N CG 178.660 - 97 N N 119.000 - 98 I HN 7.800 - 98 I HA 3.990 - 98 I C 176.540 - 98 I CA 65.410 - 98 I CB 38.550 - 98 I N 119.750 - 99 K HN 8.360 - 99 K HA 4.320 - 99 K C 177.670 - 99 K CA 57.730 - 99 K CB 31.190 - 99 K CG 25.300 - 99 K N 118.600 - 100 S HN 8.190 - 100 S HA 4.270 - 100 S C 172.740 - 100 S CA 59.410 - 100 S CB 63.330 - 100 S N 114.480 - 101 Y HN 7.880 - 101 Y HA 4.870 - 101 Y CA 55.010 - 101 Y CB 37.960 - 101 Y N 123.520 - 102 P HA 4.370 - 102 P C 178.690 - 102 P CA 63.800 - 102 P CB 31.670 - 103 G HN 8.960 - 103 G HA2 4.220 - 103 G HA3 3.870 - 103 G C 173.780 - 103 G CA 45.690 - 103 G N 112.280 - 104 L HN 7.920 - 104 L HA 4.960 - 104 L C 176.830 - 104 L CA 54.980 - 104 L CB 43.100 - 104 L N 123.610 - 105 T HN 8.960 - 105 T HA 4.550 - 105 T C 175.010 - 105 T CA 62.950 - 105 T CB 69.530 - 105 T N 116.920 - 106 S HN 7.750 - 106 S HA 4.680 - 106 S C 172.500 - 106 S CA 57.880 - 106 S CB 64.460 - 106 S N 113.350 - 107 Y HN 8.850 - 107 Y HA 5.150 - 107 Y C 172.890 - 107 Y CA 58.650 - 107 Y CB 42.520 - 107 Y N 124.720 - 108 L HN 9.080 - 108 L HA 5.100 - 108 L C 173.090 - 108 L CA 54.160 - 108 L CB 46.320 - 108 L N 132.370 - 109 V HN 8.690 - 109 V HA 4.590 - 109 V C 175.400 - 109 V CA 60.000 - 109 V CB 34.890 - 109 V N 124.900 - 110 R HN 9.500 - 110 R HA 4.920 - 110 R C 174.330 - 110 R CA 54.970 - 110 R CB 35.150 - 110 R N 126.050 - 111 V HN 8.620 - 111 V HA 3.670 - 111 V C 173.380 - 111 V CA 64.200 - 111 V CB 30.240 - 111 V N 127.450 - 112 V HN 8.210 - 112 V HA 4.150 - 112 V C 175.650 - 112 V CA 63.230 - 112 V CB 32.860 - 112 V N 132.710 - 113 S HN 7.180 - 113 S HA 5.100 - 113 S C 174.120 - 113 S CA 55.770 - 113 S CB 64.520 - 113 S N 106.630 - 114 T HN 8.470 - 114 T HA 4.730 - 114 T C 170.090 - 114 T CA 60.530 - 114 T CB 68.950 - 114 T N 118.290 - 115 N HN 7.070 - 115 N HA 4.820 - 115 N C 178.310 - 115 N CA 51.340 - 115 N CB 38.570 - 115 N N 121.460 - 116 Y HN 9.110 - 116 Y HA 3.940 - 116 Y C 176.390 - 116 Y CA 65.800 - 116 Y CB 36.430 - 116 Y N 115.470 - 117 N HN 9.470 - 117 N HA 4.780 - 117 N C 175.900 - 117 N CA 52.570 - 117 N CB 38.810 - 117 N CG 176.650 - 117 N N 118.300 - 118 Q HN 7.760 - 118 Q HA 4.730 - 118 Q C 174.520 - 118 Q CA 58.690 - 118 Q CB 32.240 - 118 Q CG 33.300 - 118 Q N 117.740 - 119 H HN 8.760 - 119 H HA 6.400 - 119 H C 175.060 - 119 H CA 55.050 - 119 H CB 36.910 - 119 H N 116.410 - 120 A HN 8.940 - 120 A HA 5.090 - 120 A C 174.860 - 120 A CA 51.320 - 120 A CB 22.860 - 120 A N 121.530 - 121 M HN 9.170 - 121 M HA 5.710 - 121 M C 174.960 - 121 M CA 55.110 - 121 M CB 36.430 - 121 M CG 32.200 - 121 M N 120.030 - 122 V HN 8.600 - 122 V HA 4.410 - 122 V C 171.710 - 122 V CA 61.560 - 122 V CB 34.290 - 122 V N 124.410 - 123 F HN 9.090 - 123 F HA 5.430 - 123 F C 171.960 - 123 F CA 56.300 - 123 F CB 43.170 - 123 F N 127.850 - 124 F HN 9.000 - 124 F HA 5.240 - 124 F C 174.710 - 124 F CA 55.230 - 124 F CB 42.140 - 124 F N 124.940 - 125 K HN 8.980 - 125 K HA 5.100 - 125 K C 173.880 - 125 K CA 54.860 - 125 K CB 36.190 - 125 K N 120.910 - 126 K HN 9.380 - 126 K HA 5.140 - 126 K C 173.480 - 126 K CA 54.090 - 126 K CB 36.670 - 126 K N 127.670 - 127 V HN 8.310 - 127 V HA 5.150 - 127 V C 175.450 - 127 V CA 61.390 - 127 V CB 32.380 - 127 V N 124.390 - 128 S HN 8.930 - 128 S HA 5.380 - 128 S C 175.260 - 128 S CA 55.820 - 128 S CB 64.760 - 128 S N 120.310 - 129 Q HN 9.360 - 129 Q HA 4.040 - 129 Q C 175.300 - 129 Q CA 57.110 - 129 Q CB 26.190 - 129 Q CG 33.900 - 129 Q N 126.120 - 130 N HN 8.850 - 130 N HA 4.130 - 130 N C 173.930 - 130 N CA 54.620 - 130 N CB 37.860 - 130 N CG 178.610 - 130 N N 109.420 - 131 R HN 7.920 - 131 R HA 4.550 - 131 R C 173.580 - 131 R CA 54.770 - 131 R CB 32.620 - 131 R N 119.930 - 132 E HN 8.190 - 132 E HA 4.920 - 132 E C 174.960 - 132 E CA 54.910 - 132 E CB 31.230 - 132 E N 120.110 - 133 Y HN 9.350 - 133 Y HA 5.290 - 133 Y C 175.300 - 133 Y CA 56.530 - 133 Y CB 40.950 - 133 Y N 124.410 - 134 F HN 8.900 - 134 F HA 5.800 - 134 F C 173.090 - 134 F CA 55.610 - 134 F CB 42.250 - 134 F N 117.710 - 135 K HN 9.270 - 135 K HA 5.430 - 135 K C 173.140 - 135 K CA 54.200 - 135 K CB 37.170 - 135 K CG 25.500 - 135 K N 122.840 - 136 I HN 9.880 - 136 I HA 5.660 - 136 I C 175.850 - 136 I CA 59.500 - 136 I CB 41.330 - 136 I N 122.420 - 137 T HN 9.610 - 137 T HA 5.010 - 137 T C 172.740 - 137 T CA 59.600 - 137 T CB 70.940 - 137 T N 117.470 - 138 L HN 8.500 - 138 L HA 4.820 - 138 L C 174.710 - 138 L CA 52.800 - 138 L CB 40.950 - 138 L CG 26.860 - 138 L N 126.780 - 139 Y HN 9.610 - 139 Y HA 6.120 - 139 Y C 176.670 - 139 Y CA 52.310 - 139 Y CB 41.190 - 139 Y N 127.070 - 140 G HN 9.950 - 140 G HA2 6.130 - 140 G HA3 4.210 - 140 G C 175.450 - 140 G CA 44.020 - 140 G N 105.610 - 141 R HN 8.920 - 141 R HA 4.270 - 141 R C 177.080 - 141 R CA 55.700 - 141 R CB 30.320 - 141 R CG 29.000 - 141 R N 120.910 - 142 T HN 7.980 - 142 T HA 4.590 - 142 T C 172.400 - 142 T CA 59.010 - 142 T CB 70.710 - 142 T N 109.040 - 143 K HN 7.820 - 143 K HA 3.530 - 143 K C 175.060 - 143 K CA 57.660 - 143 K CB 32.620 - 143 K CG 24.660 - 143 K N 114.280 - 144 E HN 7.360 - 144 E HA 4.500 - 144 E C 175.600 - 144 E CA 54.780 - 144 E CB 32.150 - 144 E CG 36.000 - 144 E N 113.970 - 145 L HN 8.470 - 145 L HA 4.870 - 145 L C 175.750 - 145 L CA 52.800 - 145 L CB 45.950 - 145 L CG 23.700 - 145 L N 122.130 - 146 T HN 7.080 - 146 T HA 4.410 - 146 T C 175.400 - 146 T CA 60.340 - 146 T CB 70.470 - 146 T N 109.980 - 147 S HN 9.000 - 147 S HA 3.990 - 147 S C 176.590 - 147 S CA 61.600 - 147 S CB 62.200 - 147 S N 117.290 - 148 E HN 8.800 - 148 E HA 4.040 - 148 E C 178.840 - 148 E CA 59.800 - 148 E CB 29.050 - 148 E CG 36.400 - 148 E N 121.150 - 149 L HN 7.400 - 149 L HA 4.040 - 149 L C 180.030 - 149 L CA 57.110 - 149 L CB 42.010 - 149 L CG 27.200 - 149 L N 120.290 - 150 K HN 7.840 - 150 K HA 3.990 - 150 K C 178.460 - 150 K CA 61.020 - 150 K CB 31.670 - 150 K N 119.890 - 151 E HN 8.740 - 151 E HA 4.130 - 151 E C 179.640 - 151 E CA 59.280 - 151 E CB 28.810 - 151 E CG 36.300 - 151 E N 118.820 - 152 N HN 8.240 - 152 N HA 4.500 - 152 N C 177.720 - 152 N CA 56.320 - 152 N CB 38.100 - 152 N CG 178.610 - 152 N N 119.200 - 153 F HN 8.100 - 153 F HA 4.730 - 153 F C 178.210 - 153 F CA 60.640 - 153 F CB 40.000 - 153 F N 122.300 - 154 I HN 8.740 - 154 I HA 3.390 - 154 I C 177.370 - 154 I CA 66.410 - 154 I CB 38.100 - 154 I N 124.990 - 155 R HN 8.470 - 155 R HA 3.900 - 155 R C 179.880 - 155 R CA 60.000 - 155 R CB 30.000 - 155 R CG 27.900 - 155 R N 119.020 - 156 F HN 8.630 - 156 F HA 4.410 - 156 F C 178.850 - 156 F CA 60.450 - 156 F CB 39.050 - 156 F N 120.840 - 157 S HN 8.470 - 157 S HA 3.590 - 157 S C 176.540 - 157 S CA 63.960 - 157 S CB 62.140 - 157 S N 118.380 - 158 K HN 8.560 - 158 K HA 4.470 - 158 K C 181.360 - 158 K CA 59.210 - 158 K CB 32.010 - 158 K N 121.390 - 159 S HN 8.110 - 159 S HA 4.320 - 159 S C 174.810 - 159 S CA 61.140 - 159 S CB 62.140 - 159 S N 119.270 - 160 L HN 7.030 - 160 L HA 4.180 - 160 L C 175.700 - 160 L CA 53.910 - 160 L CB 40.240 - 160 L CG 25.500 - 160 L N 120.350 - 161 G HN 7.760 - 161 G HA2 4.230 - 161 G HA3 3.650 - 161 G C 174.120 - 161 G CA 44.440 - 161 G N 104.680 - 162 L HN 7.240 - 162 L HA 4.550 - 162 L CA 51.760 - 162 L CB 41.480 - 162 L CG 26.100 - 162 L N 118.600 - 163 P HA 4.710 - 163 P C 177.370 - 163 P CA 60.890 - 163 P CB 32.380 - 163 P CG 27.200 - 164 E HN 8.910 - 164 E HA 3.850 - 164 E C 176.840 - 164 E CA 59.940 - 164 E CB 29.290 - 164 E CG 37.150 - 164 E N 117.720 - 165 N HN 8.320 - 165 N HA 4.550 - 165 N C 174.550 - 165 N CA 54.130 - 165 N CB 35.950 - 165 N CG 178.610 - 165 N N 112.630 - 166 H HN 8.230 - 166 H HA 5.200 - 166 H C 171.610 - 166 H CA 55.410 - 166 H CB 28.580 - 166 H N 118.130 - 167 I HN 7.200 - 167 I HA 4.450 - 167 I C 174.620 - 167 I CA 61.310 - 167 I CB 39.760 - 167 I N 118.180 - 168 V HN 9.360 - 168 V HA 4.550 - 168 V C 173.340 - 168 V CA 59.500 - 168 V CB 36.070 - 168 V N 123.970 - 169 F HN 8.930 - 169 F HA 5.380 - 169 F CA 55.060 - 169 F CB 38.950 - 169 F N 123.860 - 170 P HA 4.290 - 170 P C 175.260 - 170 P CA 62.540 - 170 P CB 32.860 - 171 V HN 8.640 - 171 V HA 4.450 - 171 V CA 60.050 - 171 V CB 32.690 - 171 V N 122.190 - 172 P HA 4.600 - 172 P C 174.520 - 172 P CA 63.860 - 172 P CB 31.910 - 172 P CG 27.900 - 173 I HN 6.560 - 173 I HA 4.730 - 173 I C 174.540 - 173 I CA 59.310 - 173 I CB 42.860 - 173 I N 113.500 - 174 D HN 8.250 - 174 D HA 4.680 - 174 D C 175.850 - 174 D CA 53.380 - 174 D CB 41.180 - 174 D N 118.050 - 175 Q HN 7.110 - 175 Q HA 4.140 - 175 Q CA 56.300 - 175 Q CB 29.170 - 175 Q N 118.710 - 176 C HN 8.900 - 176 C HA 4.090 - 176 C C 176.830 - 176 C CA 59.880 - 176 C CB 36.500 - 176 C N 114.610 - 177 I HN 9.000 - 177 I HA 3.970 - 177 I C 174.910 - 177 I CA 63.700 - 177 I CB 38.680 - 177 I N 116.800 - 178 D HN 8.210 - 178 D HA 4.820 - 178 D C 175.500 - 178 D CA 54.060 - 178 D CB 40.950 - 178 D N 121.730 - 179 G HN 7.660 - 179 G HA2 3.740 - 179 G HA3 3.770 - 179 G C 177.080 - 179 G CA 46.060 - 179 G N 114.480 - -S2 -2 0.436093307201 Q -3 0.441376512705 D -6 0.587166244516 S -7 0.633235750309 D -8 0.670353303888 L -9 0.714368131331 I -10 0.741610571448 P -11 0.767771385662 A -12 0.779448426176 P -13 0.791975055157 P -14 0.80830966117 L -15 0.818021075797 S -16 0.828109063664 K -17 0.845337070771 V -18 0.863675806009 P -19 0.859524271834 L -20 0.812563418178 Q -21 0.77244399459 Q -22 0.765295764365 N -23 0.812790622058 F -24 0.86827113347 Q -25 0.89421922128 D -26 0.863142373813 N -27 0.836529847537 Q -28 0.832162161156 F -29 0.838031739632 Q -30 0.836846506918 G -31 0.808120427829 K -32 0.813329637495 W -33 0.814824482308 Y -34 0.851127893892 V -35 0.871452816064 V -36 0.907733425451 G -37 0.915344444325 L -38 0.906795942212 A -39 0.88054296171 G -40 0.867080167429 N -41 0.860563878463 A -42 0.849081258783 I -43 0.806330611974 L -44 0.73784430156 R -51 0.894518000382 K -52 0.913840547791 M -53 0.928283001231 Y -54 0.926784783943 A -55 0.901201921757 T -56 0.863201099575 I -57 0.821027990103 Y -58 0.820172369288 E -59 0.832710236098 L -60 0.859701502594 K -61 0.866721859155 E -62 0.867281060928 D -63 0.883004660174 K -64 0.879632905431 S -65 0.886215920149 Y -66 0.854649293371 N -67 0.863653105727 V -68 0.870603205701 T -69 0.904697283306 S -70 0.904435792321 V -71 0.892342343978 L -72 0.867854916903 F -73 0.857383196471 R -74 0.864370926524 K -75 0.891434758786 K -76 0.905933018598 K -77 0.909705443897 C -78 0.892994763032 D -79 0.889615807888 Y -80 0.888273516009 W -81 0.893543572574 I -82 0.900394068129 R -83 0.90472219204 T -84 0.905076469254 F -85 0.867026297589 V -86 0.829614566471 P -87 0.815066933869 G -89 0.834595376511 Q -90 0.849150050652 P -91 0.889233153322 G -92 0.901475091143 E -93 0.898219540375 F -94 0.86853846832 T -95 0.810808208176 L -96 0.772328354498 G -97 0.750211208243 N -98 0.759632993181 I -99 0.753789716399 K -100 0.731792822774 S -101 0.708076109742 Y -102 0.696528915575 P -103 0.707191757147 G -104 0.734742737239 L -105 0.774777781666 T -106 0.830636349369 S -107 0.874072405541 Y -108 0.903777346834 L -109 0.902501180538 V -110 0.885276101266 R -111 0.875513141737 V -112 0.871652110025 V -113 0.885858520016 S -114 0.897277157337 T -115 0.8999287743 N -116 0.895384576927 Y -117 0.882144059677 N -118 0.889222817805 Q -119 0.898500464514 H -120 0.909252201166 A -121 0.909734599279 M -122 0.907586522647 V -123 0.911649634442 F -124 0.91472274712 F -125 0.916966458631 K -126 0.9141548809 K -127 0.894770761103 V -128 0.879653139203 S -129 0.862940639002 Q -130 0.861303114681 N -131 0.85568621126 R -132 0.868720425212 E -133 0.891694004978 Y -134 0.921680553566 F -135 0.933109841329 K -136 0.927575728019 I -137 0.923847733267 T -138 0.925878514885 L -139 0.928233916453 Y -140 0.913904605773 G -141 0.884013983841 R -142 0.8684516505 T -143 0.863868116977 K -144 0.856741762148 E -145 0.851513368979 L -146 0.848010080727 T -147 0.86715428883 S -148 0.879181595427 E -149 0.890097271515 L -150 0.893407245155 K -151 0.887613888322 E -152 0.883701260578 N -153 0.88621428183 F -154 0.897967183445 I -155 0.908744879508 R -156 0.909743652154 F -157 0.904415749439 S -158 0.887760637529 K -159 0.856566911391 S -160 0.828876659002 L -161 0.801996808749 G -162 0.809910624761 L -163 0.820285624052 P -164 0.839206233224 E -165 0.820296042462 N -166 0.822814933792 H -167 0.829931047916 I -168 0.852258655591 V -169 0.836189933596 F -170 0.812638199346 P -171 0.818967204414 V -172 0.836598736876 P -173 0.855422146359 I -174 0.837828429993 D -175 0.836066272446 Q -176 0.833887991965 C -177 0.830492410498 I -178 0.803099186902 D -179 0.788321554213 G - -pH -6.00 diff --git a/train_model/shifts/4272.tab b/train_model/shifts/4272.tab deleted file mode 100644 index 6e4da01..0000000 --- a/train_model/shifts/4272.tab +++ /dev/null @@ -1,633 +0,0 @@ -REMARK 28 S HN 8.190 114.703 59.047 -REMARK 28 S HA 4.380 114.703 59.047 -REMARK 28 S C 174.350 114.703 59.047 -REMARK 28 S CA 58.180 114.703 59.047 -REMARK 28 S CB 63.290 114.703 59.047 -REMARK 28 S N 117.339 114.703 59.047 -REMARK 29 N HN 8.360 113.683 59.047 -REMARK 29 N HA 4.650 113.683 59.047 -REMARK 29 N C 175.230 113.683 59.047 -REMARK 29 N CA 53.170 113.683 59.047 -REMARK 29 N CB 38.330 113.683 59.047 -REMARK 29 N N 120.669 113.683 59.047 -REMARK 30 R HN 8.190 111.170 59.047 -REMARK 30 R HA 4.220 111.170 59.047 -REMARK 30 R C 176.250 111.170 59.047 -REMARK 30 R CA 56.210 111.170 59.047 -REMARK 30 R N 121.184 111.170 59.047 -REMARK 31 R HN 8.240 104.380 59.047 -REMARK 31 R HA 4.250 104.380 59.047 -REMARK 31 R C 176.350 104.380 59.047 -REMARK 31 R CA 56.360 104.380 59.047 -REMARK 31 R N 121.250 104.380 59.047 -REMARK 32 L HN 8.140 96.570 59.047 -REMARK 32 L HA 4.280 96.570 59.047 -REMARK 32 L C 177.300 96.570 59.047 -REMARK 32 L CA 55.220 96.570 59.047 -REMARK 32 L CB 41.990 96.570 59.047 -REMARK 32 L CG 27.000 96.570 59.047 -REMARK 32 L N 122.691 96.570 59.047 - -DATA SEQUENCE MSATAATAPP AAPAGEGGPP APPPNLTSNR RLQQTQAQVD EVVDIMRVNV -DATA SEQUENCE DKVLERDQKL SELDDRADAL QAGASQFETS AAKLKRKYWW KNLKMM - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M HA 4.420 - 1 M C 176.150 - 1 M CA 55.420 - 1 M CB 31.890 - 2 S HN 8.280 - 2 S HA 4.400 - 2 S C 174.290 - 2 S CA 58.060 - 2 S CB 63.380 - 2 S N 116.880 - 3 A HN 8.350 - 3 A HA 4.340 - 3 A C 177.900 - 3 A CA 52.500 - 3 A CB 19.140 - 3 A N 126.015 - 4 T HN 8.020 - 4 T HA 4.250 - 4 T C 174.270 - 4 T CA 61.450 - 4 T CB 69.440 - 4 T N 112.721 - 5 A HN 8.150 - 5 A HA 4.270 - 5 A C 177.310 - 5 A CA 52.250 - 5 A CB 19.130 - 5 A N 126.304 - 6 A HN 8.210 - 6 A HA 4.310 - 6 A C 177.760 - 6 A CA 52.290 - 6 A CB 19.130 - 6 A N 123.135 - 7 T HN 7.980 - 7 T HA 4.250 - 7 T C 173.780 - 7 T CA 61.240 - 7 T CB 69.560 - 7 T N 113.003 - 8 A HN 8.170 - 8 A HA 4.570 - 8 A CA 50.150 - 8 A CB 18.140 - 8 A N 127.850 - 10 P HA 4.330 - 10 P C 176.380 - 10 P CA 62.520 - 10 P CB 32.010 - 10 P CG 27.310 - 11 A HN 8.270 - 11 A HA 4.220 - 11 A C 176.950 - 11 A CA 51.710 - 11 A CB 19.240 - 11 A N 124.280 - 12 A HN 8.220 - 12 A HA 4.540 - 12 A CA 49.950 - 12 A CB 18.210 - 12 A N 124.690 - 13 P HA 4.330 - 13 P C 176.620 - 13 P CA 62.770 - 13 P CB 32.040 - 13 P CG 27.370 - 14 A HN 8.400 - 14 A HA 4.260 - 14 A C 178.240 - 14 A CA 52.300 - 14 A CB 19.120 - 14 A N 124.500 - 15 G HN 8.300 - 15 G HA2 3.920 - 15 G C 174.900 - 15 G CA 45.010 - 15 G N 108.140 - 16 E HN 8.260 - 16 E HA 4.280 - 16 E C 176.940 - 16 E CA 56.230 - 16 E CB 30.130 - 16 E CG 36.070 - 16 E N 120.559 - 17 G HN 8.470 - 17 G HA2 3.940 - 17 G C 174.230 - 17 G CA 44.950 - 17 G N 109.941 - 18 G HN 8.040 - 18 G HA2 4.120 - 18 G HA3 3.990 - 18 G CA 44.100 - 18 G N 108.753 - 20 P HA 4.360 - 20 P C 176.180 - 20 P CA 62.570 - 20 P CB 31.910 - 20 P CG 27.230 - 21 A HN 8.290 - 21 A HA 4.530 - 21 A CA 49.900 - 21 A CB 17.970 - 21 A N 125.447 - 24 P HA 4.330 - 24 P C 176.470 - 24 P CA 62.990 - 24 P CB 32.030 - 24 P CG 27.310 - 25 N HN 8.400 - 25 N HA 4.630 - 25 N C 175.180 - 25 N CA 52.860 - 25 N CB 38.300 - 25 N N 117.892 - 26 L HN 8.210 - 26 L HA 4.380 - 26 L C 177.600 - 26 L CA 55.160 - 26 L CB 42.040 - 26 L CG 26.890 - 26 L N 122.717 - 27 T HN 8.080 - 27 T HA 4.300 - 27 T C 174.710 - 27 T CA 61.740 - 27 T CB 69.270 - 27 T N 113.752 - 33 Q HN 8.260 - 33 Q HA 4.280 - 33 Q C 175.850 - 33 Q CA 55.840 - 33 Q CB 29.280 - 33 Q N 120.559 - 34 Q HN 8.350 - 34 Q HA 4.350 - 34 Q C 176.090 - 34 Q CA 55.770 - 34 Q CB 29.310 - 34 Q N 121.327 - 35 T HN 8.170 - 35 T HA 4.280 - 35 T C 174.400 - 35 T CA 61.680 - 35 T CB 69.380 - 35 T N 115.152 - 36 Q HN 8.360 - 36 Q HA 4.270 - 36 Q C 175.410 - 36 Q CA 55.670 - 36 Q CB 29.410 - 36 Q N 122.429 - 37 A HN 8.260 - 37 A HA 4.240 - 37 A C 177.450 - 37 A CA 52.410 - 37 A CB 19.020 - 37 A N 124.975 - 38 Q HN 8.270 - 38 Q HA 4.280 - 38 Q C 175.920 - 38 Q CA 55.620 - 38 Q CB 29.210 - 38 Q CG 33.830 - 38 Q N 119.756 - 39 V HN 8.120 - 39 V HA 4.080 - 39 V C 175.660 - 39 V CA 62.040 - 39 V CB 32.710 - 39 V N 121.064 - 40 D HN 8.320 - 40 D HA 4.560 - 40 D CA 54.230 - 40 D CB 41.000 - 40 D N 123.383 - 42 V HN 8.170 - 42 V HA 4.030 - 42 V C 176.050 - 42 V CA 62.300 - 42 V CB 32.430 - 42 V N 121.934 - 43 V HN 8.120 - 43 V HA 4.030 - 43 V C 175.640 - 43 V CA 62.100 - 43 V CB 32.640 - 43 V N 123.917 - 44 D HN 8.300 - 44 D HA 4.600 - 44 D C 176.470 - 44 D CA 53.880 - 44 D CB 40.960 - 44 D N 124.093 - 45 I HN 8.040 - 45 I HA 4.060 - 45 I C 176.300 - 45 I CA 61.500 - 45 I CB 38.350 - 45 I N 120.820 - 46 M HN 8.270 - 46 M HA 4.400 - 46 M C 176.300 - 46 M CA 55.700 - 46 M CB 32.380 - 46 M N 121.674 - 47 R HN 8.030 - 47 R HA 4.270 - 47 R C 176.020 - 47 R CA 55.810 - 47 R N 121.571 - 48 V HN 7.970 - 48 V HA 4.030 - 48 V C 175.660 - 48 V CA 62.000 - 48 V CB 32.690 - 48 V N 120.264 - 49 N HN 8.450 - 49 N HA 4.710 - 49 N C 175.200 - 49 N CA 52.970 - 49 N CB 38.720 - 49 N N 122.151 - 50 V HN 8.050 - 50 V HA 4.050 - 50 V C 175.710 - 50 V CA 62.100 - 50 V CB 32.490 - 50 V N 119.980 - 51 D HN 8.280 - 51 D HA 4.530 - 51 D C 176.170 - 51 D CA 54.420 - 51 D CB 40.880 - 51 D N 122.862 - 52 K HN 8.050 - 52 K HA 4.230 - 52 K C 176.520 - 52 K CA 56.200 - 52 K N 121.122 - 53 V HN 8.030 - 53 V HA 3.950 - 53 V C 176.190 - 53 V CA 62.700 - 53 V CB 32.470 - 53 V N 121.571 - 54 L HN 8.210 - 54 L HA 4.270 - 54 L C 177.400 - 54 L CA 55.090 - 54 L CB 41.990 - 54 L N 125.033 - 55 E HN 8.250 - 55 E HA 4.200 - 55 E C 176.500 - 55 E CA 56.300 - 55 E CB 30.200 - 55 E N 121.449 - 56 R HN 8.180 - 56 R HA 4.190 - 56 R C 176.120 - 56 R CA 56.500 - 56 R CB 30.830 - 56 R CG 26.900 - 56 R N 120.970 - 57 D HN 8.260 - 57 D HA 4.510 - 57 D C 176.400 - 57 D CA 54.450 - 57 D CB 40.900 - 57 D N 120.559 - 58 Q HN 8.210 - 58 Q HA 4.200 - 58 Q C 176.090 - 58 Q CA 56.000 - 58 Q CB 29.300 - 58 Q N 120.800 - 59 K HN 8.270 - 59 K HA 4.200 - 59 K C 176.840 - 59 K CA 56.100 - 59 K CB 32.400 - 59 K N 121.674 - 60 L HN 8.160 - 60 L HA 4.260 - 60 L C 177.610 - 60 L CA 55.410 - 60 L CB 41.930 - 60 L N 122.442 - 61 S HN 8.200 - 61 S HA 4.370 - 61 S C 174.660 - 61 S CA 58.380 - 61 S CB 63.460 - 61 S N 115.765 - 62 E HN 8.320 - 62 E HA 4.230 - 62 E C 176.440 - 62 E CA 56.590 - 62 E CB 29.850 - 62 E N 122.217 - 63 L HN 8.000 - 63 L HA 4.230 - 63 L C 177.050 - 63 L CA 55.150 - 63 L CB 42.000 - 63 L N 121.297 - 64 D HN 8.090 - 64 D HA 4.540 - 64 D C 175.900 - 64 D CA 54.350 - 64 D CB 41.140 - 64 D N 120.823 - 65 D HN 8.190 - 65 D HA 4.540 - 65 D C 176.510 - 65 D CA 54.300 - 65 D CB 40.920 - 65 D N 121.184 - 66 R HN 8.130 - 66 R HA 4.230 - 66 R C 176.560 - 66 R CA 56.170 - 66 R CB 30.260 - 66 R N 120.452 - 67 A HN 8.170 - 67 A HA 4.160 - 67 A C 177.930 - 67 A CA 53.000 - 67 A CB 18.850 - 67 A N 123.923 - 68 D HN 8.190 - 68 D HA 4.480 - 68 D C 176.440 - 68 D CA 54.290 - 68 D CB 40.780 - 68 D N 118.548 - 69 A HN 8.010 - 69 A HA 4.180 - 69 A C 178.160 - 69 A CA 52.700 - 69 A CB 19.170 - 69 A N 123.406 - 70 L HN 8.040 - 70 L HA 4.220 - 70 L C 177.720 - 70 L CA 55.300 - 70 L CB 41.800 - 70 L N 119.667 - 71 Q HN 8.050 - 71 Q HA 4.220 - 71 Q C 175.870 - 71 Q CA 55.600 - 71 Q CB 29.000 - 71 Q N 119.980 - 72 A HN 8.190 - 72 A HA 4.210 - 72 A C 178.250 - 72 A CA 52.710 - 72 A CB 18.800 - 72 A N 124.460 - 73 G HN 8.290 - 73 G HA2 3.910 - 73 G C 174.060 - 73 G CA 45.300 - 73 G N 108.020 - 74 A HN 8.010 - 74 A HA 4.300 - 74 A C 177.980 - 74 A CA 52.700 - 74 A CB 19.100 - 74 A N 123.406 - 75 S HN 8.280 - 75 S HA 4.360 - 75 S C 174.820 - 75 S CA 58.270 - 75 S CB 63.350 - 75 S N 114.691 - 76 Q HN 8.310 - 76 Q HA 4.230 - 76 Q C 175.770 - 76 Q CA 56.180 - 76 Q CB 28.950 - 76 Q N 121.590 - 77 F HN 8.040 - 77 F HA 4.550 - 77 F C 175.750 - 77 F CA 57.650 - 77 F CB 39.270 - 77 F N 119.667 - 78 E HN 8.140 - 78 E HA 4.270 - 78 E C 176.670 - 78 E CA 56.600 - 78 E CB 30.410 - 78 E N 121.575 - 79 T HN 8.090 - 79 T HA 4.280 - 79 T C 175.090 - 79 T CA 61.880 - 79 T CB 69.480 - 79 T N 114.311 - 80 S HN 8.400 - 80 S HA 4.270 - 80 S C 175.280 - 80 S CA 59.430 - 80 S CB 62.990 - 80 S N 117.514 - 81 A HN 8.250 - 81 A HA 4.120 - 81 A C 178.710 - 81 A CA 53.520 - 81 A CB 18.450 - 81 A N 124.820 - 82 A HN 7.960 - 82 A HA 4.080 - 82 A C 179.040 - 82 A CA 53.630 - 82 A CB 18.600 - 82 A N 121.283 - 83 K HN 7.900 - 83 K HA 4.050 - 83 K C 177.590 - 83 K CA 57.500 - 83 K CB 32.440 - 83 K N 118.468 - 84 L HN 7.820 - 84 L HA 4.170 - 84 L C 177.750 - 84 L CA 55.750 - 84 L CB 41.990 - 84 L CG 26.970 - 84 L N 120.512 - 85 K HN 7.890 - 85 K HA 4.120 - 85 K C 176.940 - 85 K CA 57.000 - 85 K CB 32.470 - 85 K N 119.976 - 86 R HN 7.870 - 86 R HA 4.070 - 86 R C 176.380 - 86 R CA 56.600 - 86 R CB 30.420 - 86 R CG 27.130 - 86 R N 119.976 - 87 K HN 7.950 - 87 K HA 4.050 - 87 K C 176.640 - 87 K CA 56.780 - 87 K CB 32.670 - 87 K N 120.758 - 88 Y HN 7.940 - 88 Y HA 4.150 - 88 Y C 175.980 - 88 Y CA 57.050 - 88 Y CB 37.670 - 88 Y N 118.569 - 89 W HN 7.650 - 89 W HA 4.410 - 89 W C 176.090 - 89 W CA 57.550 - 89 W CB 29.130 - 89 W N 120.947 - 90 W HN 7.230 - 90 W HA 4.310 - 90 W C 176.040 - 90 W CA 57.390 - 90 W CB 28.520 - 90 W N 120.323 - 91 K HN 7.490 - 91 K HA 3.990 - 91 K C 175.940 - 91 K CA 56.770 - 91 K CB 32.600 - 91 K CG 24.800 - 91 K N 121.173 - 92 N HN 8.020 - 92 N HA 4.570 - 92 N C 174.900 - 92 N CA 52.990 - 92 N CB 38.550 - 92 N N 118.024 - 93 L HN 7.920 - 93 L HA 4.220 - 93 L C 177.010 - 93 L CA 55.150 - 93 L CB 42.260 - 93 L N 121.840 - 94 K HN 8.170 - 94 K HA 4.220 - 94 K C 176.110 - 94 K CA 55.600 - 94 K CB 32.720 - 94 K N 121.250 - 95 M HN 8.180 - 95 M HA 4.410 - 95 M C 175.000 - 95 M CA 54.810 - 95 M CB 32.820 - 95 M N 121.621 - 96 M HN 7.820 - 96 M HA 4.220 - 96 M CA 56.760 - 96 M CB 33.750 - 96 M N 126.208 - -S2 -1 0.261310036135 M -2 0.279153630463 S -3 0.309144051134 A -4 0.330432767506 T -5 0.351740254165 A -6 0.389886858372 A -7 0.435286668791 T -8 0.468130065921 A -10 0.455469848205 P -11 0.447086356264 A -12 0.443445623111 A -13 0.406537508733 P -14 0.344240814999 A -15 0.285723180819 G -16 0.271174958193 E -17 0.302802462764 G -18 0.36338441008 G -20 0.428665882017 P -21 0.446279196331 A -24 0.40775292172 P -25 0.351683362684 N -26 0.29643038848 L -27 0.281959392994 T -33 0.274124416566 Q -34 0.304113255586 Q -35 0.329841446394 T -36 0.293825932766 Q -37 0.265763772445 A -38 0.304776431211 Q -39 0.417217831217 V -40 0.532725729943 D -42 0.473510280128 V -43 0.470066719422 V -44 0.51474793717 D -45 0.444611024865 I -46 0.3848305166 M -47 0.311649618533 R -48 0.301055687608 V -49 0.354344936333 N -50 0.460583432833 V -51 0.580921885749 D -52 0.505952422678 K -53 0.410072410759 V -54 0.330817108532 L -55 0.38476600743 E -56 0.465928523698 R -57 0.583698291913 D -58 0.479914304135 Q -59 0.388846964393 K -60 0.302216298897 L -61 0.305638046629 S -62 0.381384497914 E -63 0.516278595829 L -64 0.66045170135 D -65 0.668825972469 D -66 0.642340049826 R -67 0.621750658414 A -68 0.621685358839 D -69 0.527429139595 A -70 0.439595104142 L -71 0.350632066684 Q -72 0.312158336819 A -73 0.249226223467 G -74 0.201360562565 A -75 0.195617403973 S -76 0.244174350526 Q -77 0.325256231959 F -78 0.406963654548 E -79 0.48776195134 T -80 0.588022184014 S -81 0.665035235664 A -82 0.702860856698 A -83 0.681307109268 K -84 0.634387909496 L -85 0.592075870511 K -86 0.591555078485 R -87 0.600410967134 K -88 0.622395136142 Y -89 0.578358549592 W -90 0.505956981744 W -91 0.417805401767 K -92 0.336747137437 N -93 0.26425253879 L -94 0.203313830695 K -95 0.166522505476 M -96 0.153242065106 M - -pH -6.10 diff --git a/train_model/shifts/4297.tab b/train_model/shifts/4297.tab deleted file mode 100644 index a9c9360..0000000 --- a/train_model/shifts/4297.tab +++ /dev/null @@ -1,643 +0,0 @@ -REMARK SHIFT outlier: 38 Y H, SPARTA prediction error 2.73683 ppm - -DATA SEQUENCE MKVPPHSIEA EQSVLGGLML DNERWDDVAE RVVADDFYTR PHRHIFTEMA -DATA SEQUENCE RLQESGSPID LITLAESLER QGQLDSVGGF AYLAELSKNT PSAANISAYA -DATA SEQUENCE DIVRERAVVR EMIS - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 7 S CA 56.200 - 7 S HA 4.710 - 7 S CB 62.700 - 7 S C 174.600 - 8 I N 131.020 - 8 I HN 9.120 - 8 I CA 64.000 - 8 I HA 4.020 - 8 I CB 37.000 - 8 I C 178.000 - 9 E N 121.320 - 9 E HN 8.900 - 9 E CA 59.900 - 9 E HA 4.120 - 9 E CB 28.900 - 9 E C 179.400 - 10 A N 124.020 - 10 A HN 8.030 - 10 A CA 55.500 - 10 A HA 3.810 - 10 A CB 18.200 - 10 A C 179.100 - 11 E N 117.120 - 11 E HN 7.910 - 11 E CA 60.900 - 11 E HA 3.780 - 11 E CB 30.800 - 11 E C 178.900 - 12 Q N 116.320 - 12 Q HN 8.650 - 12 Q CA 59.500 - 12 Q HA 3.560 - 12 Q CB 28.200 - 12 Q C 178.600 - 13 S N 116.120 - 13 S HN 7.880 - 13 S CA 62.500 - 13 S HA 4.150 - 13 S CB 62.900 - 13 S C 176.900 - 14 V N 123.020 - 14 V HN 8.000 - 14 V CA 66.900 - 14 V HA 3.670 - 14 V CB 31.800 - 14 V C 176.300 - 15 L N 117.520 - 15 L HN 7.690 - 15 L CA 58.300 - 15 L HA 4.050 - 15 L CB 42.100 - 15 L C 179.000 - 16 G N 105.820 - 16 G HN 8.820 - 16 G CA 47.400 - 16 G HA2 3.500 - 16 G HA3 3.880 - 16 G C 176.500 - 17 G N 109.920 - 17 G HN 8.060 - 17 G CA 47.500 - 17 G HA2 3.760 - 17 G HA3 3.760 - 17 G C 175.800 - 18 L N 123.320 - 18 L HN 7.930 - 18 L CA 56.800 - 18 L HA 4.150 - 18 L CB 43.200 - 18 L C 178.200 - 19 M N 116.720 - 19 M HN 7.290 - 19 M CA 58.900 - 19 M HA 4.210 - 19 M CB 33.800 - 19 M C 178.500 - 20 L N 119.320 - 20 L HN 7.290 - 20 L CA 56.400 - 20 L HA 4.230 - 20 L CB 42.800 - 20 L C 177.100 - 21 D N 120.620 - 21 D HN 8.110 - 21 D CA 52.500 - 21 D HA 4.920 - 21 D CB 40.900 - 21 D C 175.300 - 22 N N 121.920 - 22 N HN 9.100 - 22 N CA 55.100 - 22 N HA 4.550 - 22 N CB 38.900 - 22 N C 177.300 - 23 E N 117.920 - 23 E HN 8.340 - 23 E CA 58.100 - 23 E HA 4.260 - 23 E CB 29.100 - 23 E C 177.500 - 24 R N 118.020 - 24 R HN 7.590 - 24 R CA 55.200 - 24 R HA 4.510 - 24 R C 175.300 - 25 W N 120.620 - 25 W HN 7.710 - 25 W CA 61.500 - 25 W HA 3.990 - 25 W CB 29.200 - 25 W C 176.200 - 26 D N 116.820 - 26 D HN 8.330 - 26 D CA 58.000 - 26 D HA 4.050 - 26 D CB 40.000 - 26 D C 178.300 - 27 D N 119.020 - 27 D HN 7.770 - 27 D CA 56.800 - 27 D HA 4.250 - 27 D CB 41.400 - 27 D C 178.200 - 28 V N 119.620 - 28 V HN 7.590 - 28 V CA 66.600 - 28 V HA 3.360 - 28 V CB 31.700 - 28 V C 177.600 - 29 A N 123.120 - 29 A HN 8.780 - 29 A CA 53.900 - 29 A HA 4.040 - 29 A CB 17.000 - 29 A C 178.800 - 30 E N 115.120 - 30 E HN 7.180 - 30 E CA 57.000 - 30 E HA 4.210 - 30 E C 176.900 - 31 R N 119.520 - 31 R HN 7.820 - 31 R CA 57.100 - 31 R HA 4.280 - 31 R C 175.200 - 32 V N 113.720 - 32 V HN 7.630 - 32 V CA 58.900 - 32 V HA 4.790 - 32 V CB 36.000 - 32 V C 173.500 - 33 V N 114.420 - 33 V HN 8.320 - 33 V CA 58.800 - 33 V HA 4.660 - 33 V CB 35.000 - 33 V C 177.500 - 34 A N 124.820 - 34 A HN 8.990 - 34 A CA 56.400 - 34 A HA 3.930 - 34 A CB 18.700 - 34 A C 179.200 - 35 D N 112.020 - 35 D HN 8.030 - 35 D CA 56.000 - 35 D HA 4.330 - 35 D CB 40.600 - 35 D C 176.100 - 36 D N 118.720 - 36 D HN 7.940 - 36 D CA 56.400 - 36 D HA 4.270 - 36 D CB 41.500 - 36 D C 178.400 - 37 F N 122.020 - 37 F HN 7.840 - 37 F CA 59.500 - 37 F HA 4.010 - 37 F CB 38.100 - 38 Y N 130.020 - 38 Y CA 60.400 - 38 Y HA 4.210 - 38 Y CB 40.800 - 38 Y C 177.100 - 39 T N 109.720 - 39 T HN 7.540 - 39 T CA 59.700 - 39 T HA 4.240 - 39 T CB 69.100 - 41 P CA 66.400 - 41 P HA 4.240 - 41 P CB 31.500 - 41 P C 178.100 - 42 H N 115.220 - 42 H HN 7.190 - 42 H CA 56.900 - 42 H HA 4.330 - 42 H CB 28.900 - 42 H C 176.700 - 43 R N 120.320 - 43 R HN 8.020 - 43 R CA 60.800 - 43 R HA 3.890 - 43 R CB 30.500 - 43 R C 179.400 - 44 H N 120.820 - 44 H HN 8.200 - 44 H CA 59.000 - 44 H HA 4.270 - 44 H CB 31.200 - 44 H C 178.900 - 45 I N 121.320 - 45 I HN 8.650 - 45 I CA 66.800 - 45 I HA 3.460 - 45 I CB 38.300 - 45 I C 176.700 - 46 F N 121.220 - 46 F HN 8.420 - 46 F CA 62.700 - 46 F HA 4.010 - 46 F CB 39.400 - 46 F C 177.000 - 47 T N 114.720 - 47 T HN 8.210 - 47 T CA 67.100 - 47 T HA 3.930 - 47 T CB 68.800 - 47 T C 176.300 - 48 E N 124.620 - 48 E HN 7.920 - 48 E CA 58.100 - 48 E HA 4.330 - 48 E CB 28.300 - 48 E C 178.200 - 49 M N 120.720 - 49 M HN 8.480 - 49 M CA 60.300 - 49 M HA 3.580 - 49 M C 176.700 - 50 A N 121.020 - 50 A HN 7.950 - 50 A CA 54.900 - 50 A HA 3.340 - 50 A CB 17.600 - 50 A C 180.200 - 51 R N 121.520 - 51 R HN 7.710 - 51 R CA 59.200 - 51 R HA 3.880 - 51 R CB 30.500 - 51 R C 180.200 - 52 L N 123.420 - 52 L HN 8.400 - 52 L CA 57.900 - 52 L HA 3.750 - 52 L CB 40.900 - 52 L C 179.700 - 53 Q N 121.620 - 53 Q HN 8.380 - 53 Q CA 59.100 - 53 Q HA 3.730 - 53 Q CB 26.400 - 53 Q C 180.400 - 54 E N 121.920 - 54 E HN 7.890 - 54 E CA 58.900 - 54 E HA 3.910 - 54 E CB 29.200 - 54 E C 177.600 - 55 S N 113.120 - 55 S HN 7.420 - 55 S CA 58.400 - 55 S HA 4.490 - 55 S CB 64.100 - 55 S C 174.500 - 56 G N 111.220 - 56 G HN 7.770 - 56 G CA 45.800 - 56 G HA2 3.770 - 56 G HA3 4.100 - 56 G C 174.600 - 57 S N 118.320 - 57 S HN 7.840 - 57 S CA 56.000 - 57 S HA 4.820 - 57 S CB 64.200 - 58 P CA 62.800 - 58 P HA 4.430 - 58 P CB 32.800 - 58 P C 174.500 - 59 I N 110.120 - 59 I HN 7.060 - 59 I CA 60.100 - 59 I HA 4.330 - 59 I CB 38.100 - 59 I C 173.300 - 60 D N 115.220 - 60 D HN 7.410 - 60 D CA 52.800 - 60 D HA 4.810 - 60 D CB 42.300 - 60 D C 173.500 - 61 L N 119.520 - 61 L HN 8.370 - 61 L CA 59.200 - 61 L HA 3.940 - 61 L CB 42.800 - 61 L C 176.900 - 62 I N 116.520 - 62 I HN 7.590 - 62 I CA 64.000 - 62 I HA 3.790 - 62 I CB 36.500 - 62 I C 178.200 - 63 T N 120.320 - 63 T HN 7.950 - 63 T CA 66.900 - 63 T HA 3.770 - 63 T CB 67.700 - 63 T C 177.800 - 64 L N 123.320 - 64 L HN 8.580 - 64 L CA 58.000 - 64 L HA 3.860 - 64 L CB 42.900 - 64 L C 177.900 - 65 A N 121.420 - 65 A HN 8.590 - 65 A CA 55.800 - 65 A HA 3.790 - 65 A CB 18.700 - 65 A C 179.600 - 66 E N 118.020 - 66 E HN 8.430 - 66 E CA 60.000 - 66 E HA 3.990 - 66 E CB 29.300 - 66 E C 178.900 - 67 S N 115.420 - 67 S HN 8.020 - 67 S CA 61.300 - 67 S HA 4.120 - 67 S CB 63.200 - 67 S C 178.900 - 68 L N 119.720 - 68 L HN 8.430 - 68 L CA 58.000 - 68 L HA 3.890 - 68 L CB 42.100 - 68 L C 179.500 - 69 E N 123.420 - 69 E HN 8.820 - 69 E CA 59.800 - 69 E HA 4.140 - 69 E CB 28.900 - 69 E C 180.600 - 70 R N 122.920 - 70 R HN 8.430 - 70 R CA 59.500 - 70 R HA 4.130 - 70 R CB 29.900 - 70 R C 178.200 - 71 Q N 115.420 - 71 Q HN 7.350 - 71 Q CA 55.600 - 71 Q HA 4.370 - 71 Q CB 31.200 - 71 Q C 176.200 - 72 G N 110.720 - 72 G HN 8.160 - 72 G CA 46.500 - 72 G HA2 4.080 - 72 G HA3 4.080 - 72 G C 176.100 - 73 Q N 116.520 - 73 Q HN 8.180 - 73 Q CA 55.000 - 73 Q HA 4.620 - 73 Q CB 31.500 - 73 Q C 176.400 - 74 L N 124.020 - 74 L HN 7.720 - 74 L CA 58.100 - 74 L HA 3.970 - 74 L CB 41.000 - 74 L C 178.900 - 75 D N 119.920 - 75 D HN 8.540 - 75 D CA 57.500 - 75 D HA 4.290 - 75 D CB 39.700 - 75 D C 179.800 - 76 S N 116.420 - 76 S HN 7.800 - 76 S CA 61.000 - 76 S HA 4.220 - 76 S CB 63.100 - 76 S C 175.700 - 77 V N 112.320 - 77 V HN 7.110 - 77 V CA 60.400 - 77 V HA 4.460 - 77 V CB 31.300 - 77 V C 173.500 - 78 G N 106.220 - 78 G HN 7.390 - 78 G CA 44.400 - 78 G HA2 4.350 - 78 G HA3 3.550 - 79 G N 108.720 - 79 G HN 7.940 - 79 G CA 44.300 - 79 G HA2 4.430 - 79 G HA3 3.680 - 80 F CA 62.500 - 80 F HA 3.730 - 81 A CA 55.200 - 81 A HA 3.920 - 81 A CB 18.400 - 81 A C 180.100 - 82 Y N 118.520 - 82 Y HN 7.140 - 82 Y CA 61.400 - 82 Y HA 4.370 - 82 Y CB 38.600 - 82 Y C 177.100 - 83 L N 117.920 - 83 L HN 7.020 - 83 L CA 57.900 - 83 L HA 3.550 - 83 L CB 41.100 - 83 L C 178.500 - 84 A N 120.320 - 84 A HN 8.420 - 84 A CA 54.400 - 84 A HA 3.650 - 84 A CB 17.200 - 84 A C 180.500 - 85 E N 122.420 - 85 E HN 7.680 - 85 E CA 59.400 - 85 E HA 3.800 - 85 E CB 28.800 - 85 E C 179.000 - 86 L N 119.720 - 86 L HN 7.770 - 86 L CA 57.600 - 86 L HA 3.680 - 86 L CB 41.700 - 86 L C 179.400 - 87 S N 112.920 - 87 S HN 7.540 - 87 S CA 60.500 - 87 S HA 4.190 - 87 S CB 63.300 - 87 S C 175.500 - 88 K N 121.420 - 88 K HN 7.680 - 88 K CA 57.700 - 88 K HA 4.100 - 88 K CB 32.600 - 88 K C 177.600 - 89 N N 117.820 - 89 N HN 7.750 - 89 N CA 53.400 - 89 N HA 4.650 - 89 N CB 39.100 - 89 N C 174.100 - 95 N N 117.320 - 95 N HN 8.280 - 95 N CA 52.900 - 95 N HA 4.800 - 95 N CB 38.400 - 95 N C 176.100 - 96 I N 122.120 - 96 I HN 7.990 - 96 I CA 66.100 - 96 I HA 3.910 - 96 I CB 38.000 - 96 I C 176.800 - 97 S N 118.520 - 97 S HN 8.140 - 97 S CA 62.400 - 97 S HA 3.810 - 97 S CB 62.300 - 97 S C 174.800 - 98 A N 124.320 - 98 A HN 7.210 - 98 A CA 54.600 - 98 A HA 4.120 - 98 A CB 17.700 - 98 A C 181.400 - 99 Y N 118.020 - 99 Y HN 7.700 - 99 Y CA 60.800 - 99 Y HA 4.390 - 99 Y CB 37.600 - 99 Y C 177.800 - 100 A N 124.020 - 100 A HN 8.290 - 100 A CA 55.600 - 100 A HA 3.730 - 100 A CB 18.000 - 100 A C 177.900 - 101 D N 118.320 - 101 D HN 8.000 - 101 D CA 57.500 - 101 D HA 4.370 - 101 D CB 39.900 - 101 D C 179.100 - 102 I N 122.320 - 102 I HN 7.420 - 102 I CA 65.300 - 102 I HA 3.760 - 102 I CB 37.800 - 102 I C 177.400 - 103 V N 121.520 - 103 V HN 7.750 - 103 V CA 67.000 - 103 V HA 3.390 - 103 V CB 31.300 - 103 V C 179.700 - 104 R N 122.020 - 104 R HN 8.050 - 104 R CA 59.300 - 104 R HA 3.810 - 104 R CB 28.900 - 104 R C 177.300 - 105 E N 120.820 - 105 E HN 8.520 - 105 E CA 59.800 - 105 E HA 3.920 - 105 E CB 29.100 - 105 E C 179.900 - -S2 -7 0.880185471036 S -8 0.884290534355 I -9 0.897430842662 E -10 0.905940662624 A -11 0.915265037867 E -12 0.912687507549 Q -13 0.902186102578 S -14 0.882383011588 V -15 0.864574784676 L -16 0.833078314229 G -17 0.822701967867 G -18 0.807908300665 L -19 0.808856977968 M -20 0.775138332119 L -21 0.757109870079 D -22 0.754911819562 N -23 0.787147410698 E -24 0.835703747007 R -25 0.879824440604 W -26 0.912477602226 D -27 0.909847081559 D -28 0.888245961049 V -29 0.839440172434 A -30 0.831284395244 E -31 0.844178290692 R -32 0.8924576282 V -33 0.906468468006 V -34 0.907562307383 A -35 0.899191400189 D -36 0.893198871457 D -37 0.872708632433 F -38 0.850543481939 Y -39 0.830763337085 T -41 0.854626773479 P -42 0.884827398687 H -43 0.907966390119 R -44 0.918183377867 H -45 0.916532244421 I -46 0.90365991389 F -47 0.891953151038 T -48 0.887959944174 E -49 0.898473643095 M -50 0.90663041624 A -51 0.910033057862 R -52 0.903716446866 L -53 0.888166152006 Q -54 0.834253011138 E -55 0.765310275045 S -56 0.739408246395 G -57 0.76691284135 S -58 0.825426034444 P -59 0.858188503916 I -60 0.859234519411 D -61 0.871941650274 L -62 0.883397088915 I -63 0.899815270028 T -64 0.893440084915 L -65 0.893893747396 A -66 0.892481917165 E -67 0.900069167543 S -68 0.895629773611 L -69 0.882099053132 E -70 0.842618074151 R -71 0.795930762185 Q -72 0.777793121811 G -73 0.803898376079 Q -74 0.851755417368 L -75 0.889275150908 D -76 0.89228328131 S -77 0.893949988036 V -78 0.892124649285 G -79 0.895561581879 G -80 0.896536734833 F -81 0.890658075171 A -82 0.888726146441 Y -83 0.894173833257 L -84 0.902568183959 A -85 0.901968531106 E -86 0.878128752763 L -87 0.82959612708 S -88 0.772335282958 K -89 0.724674749842 N -95 0.66458092057 N -96 0.798952694606 I -97 0.860410509163 S -98 0.874900907043 A -99 0.875724939137 Y -100 0.880455265659 A -101 0.897738901788 D -102 0.90530003814 I -103 0.912870065634 V -104 0.906914123886 R -105 0.907589203205 E - -pH -7.50 diff --git a/train_model/shifts/4304.tab b/train_model/shifts/4304.tab deleted file mode 100644 index b21029e..0000000 --- a/train_model/shifts/4304.tab +++ /dev/null @@ -1,758 +0,0 @@ -REMARK 119 P HA 4.400 22.950 14.301 -REMARK 119 P CA 63.090 22.950 14.301 -REMARK 119 P CB 32.020 22.950 14.301 - -DATA SEQUENCE GSHMIEPNVI SVRLFKRKVG GLGFLVKERV SKPPVIISDL IRGGAAEQSG -DATA SEQUENCE LIQAGDIILA VNDRPLVDLS YDSALEVLRG IASETHVVLI LRGPEGFTTH -DATA SEQUENCE LETTFTGDGT PKTIRVTQPL GPPTKAV - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 4 M N 121.760 - 4 M HN 8.420 - 5 I N 123.040 - 5 I HN 8.230 - 5 I HA 4.160 - 5 I CA 61.150 - 5 I CB 38.390 - 6 E N 125.120 - 6 E HN 8.320 - 6 E HA 4.658 - 6 E CA 53.680 - 6 E CG 33.820 - 6 E CB 29.400 - 7 P HA 4.500 - 7 P CA 63.970 - 7 P CB 32.640 - 8 N N 116.830 - 8 N HN 8.810 - 8 N HA 4.860 - 8 N CA 53.940 - 8 N CB 38.470 - 9 V N 119.200 - 9 V HN 7.600 - 9 V HA 5.180 - 9 V CA 61.190 - 9 V CB 33.940 - 10 I N 121.480 - 10 I HN 9.000 - 10 I HA 4.900 - 10 I CA 61.840 - 10 I CB 42.520 - 11 S HA 5.390 - 11 S CB 64.400 - 11 S CA 55.650 - 12 V N 123.380 - 12 V HN 8.980 - 12 V HA 4.330 - 12 V CA 60.690 - 12 V CB 35.870 - 13 R N 127.940 - 13 R HN 8.470 - 13 R HA 5.400 - 13 R CA 54.650 - 13 R CB 31.910 - 13 R CG 28.180 - 14 L N 126.770 - 14 L HN 9.190 - 14 L HA 4.901 - 14 L CA 53.350 - 14 L CB 47.130 - 14 L CG 27.030 - 15 F N 124.860 - 15 F HN 8.460 - 15 F HA 4.540 - 15 F CA 56.700 - 15 F CB 40.710 - 16 K N 125.850 - 16 K HN 7.760 - 16 K HA 3.690 - 16 K CA 56.450 - 16 K CB 32.530 - 17 R N 128.210 - 17 R HN 7.400 - 17 R HA 4.210 - 17 R CA 56.450 - 17 R CB 31.770 - 17 R CG 26.860 - 18 K N 124.050 - 18 K HN 9.230 - 18 K HA 3.930 - 18 K CA 59.790 - 18 K CB 32.650 - 18 K CG 25.160 - 19 V N 117.620 - 19 V HN 8.040 - 19 V HA 4.100 - 19 V CA 62.160 - 19 V CB 31.670 - 20 G N 114.930 - 20 G HN 8.600 - 20 G CA 44.690 - 20 G HA2 4.340 - 20 G HA3 3.561 - 21 G N 109.470 - 21 G HN 7.460 - 21 G CA 47.050 - 21 G HA2 4.020 - 21 G HA3 3.690 - 22 L N 131.730 - 22 L HN 11.240 - 22 L HA 4.220 - 22 L CA 56.490 - 22 L CB 41.750 - 23 G N 105.970 - 23 G HN 8.850 - 23 G CA 46.660 - 23 G HA2 4.250 - 23 G HA3 4.000 - 24 F N 117.800 - 24 F HN 7.990 - 24 F HA 5.190 - 24 F CA 56.160 - 24 F CB 41.030 - 25 L N 119.590 - 25 L HN 8.710 - 25 L HA 5.390 - 25 L CA 53.510 - 25 L CB 43.230 - 25 L CG 27.960 - 26 V N 115.680 - 26 V HN 9.230 - 26 V HA 5.490 - 26 V CA 58.470 - 26 V CB 35.450 - 27 K N 117.580 - 27 K HN 8.870 - 27 K HA 5.110 - 27 K CA 54.460 - 27 K CB 37.370 - 27 K CG 24.930 - 28 E N 122.040 - 28 E HN 7.710 - 28 E HA 4.490 - 28 E CA 55.970 - 28 E CB 30.370 - 29 R N 126.610 - 29 R HN 8.650 - 29 R HA 4.530 - 29 R CA 55.050 - 29 R CB 32.720 - 30 V N 118.670 - 30 V HN 8.280 - 30 V HA 4.010 - 30 V CA 63.690 - 30 V CB 31.380 - 31 S N 114.960 - 31 S HN 7.390 - 31 S HA 4.520 - 31 S CB 64.610 - 31 S CA 56.710 - 32 K N 117.860 - 32 K HN 8.050 - 32 K HA 4.087 - 32 K CA 54.900 - 32 K CB 33.280 - 33 P HA 4.850 - 33 P CA 61.340 - 33 P CB 33.340 - 33 P CG 24.840 - 34 P HA 4.910 - 34 P CA 66.010 - 34 P CB 33.620 - 35 V N 118.460 - 35 V HN 8.300 - 35 V HA 4.820 - 35 V CA 62.490 - 35 V CB 33.520 - 36 I N 126.680 - 36 I HN 8.670 - 36 I HA 4.980 - 36 I CA 58.170 - 36 I CB 43.140 - 37 I N 125.390 - 37 I HN 8.780 - 37 I HA 4.210 - 37 I CA 62.940 - 37 I CB 37.420 - 38 S N 126.830 - 38 S HN 9.570 - 38 S HA 4.460 - 38 S CB 64.960 - 38 S CA 59.230 - 39 D N 116.560 - 39 D HN 7.630 - 39 D HA 4.780 - 39 D CA 53.890 - 39 D CB 45.210 - 40 L N 120.710 - 40 L HN 9.010 - 40 L HA 4.740 - 40 L CA 53.910 - 40 L CB 43.400 - 40 L CG 28.390 - 41 I N 121.870 - 41 I HN 7.570 - 41 I HA 4.070 - 41 I CA 60.100 - 41 I CB 37.750 - 42 R N 133.010 - 42 R HN 9.060 - 42 R HA 4.210 - 42 R CA 57.920 - 42 R CB 29.230 - 42 R CG 26.940 - 43 G N 116.820 - 43 G HN 9.780 - 43 G CA 45.410 - 43 G HA2 4.210 - 43 G HA3 3.760 - 44 G N 106.870 - 44 G HN 7.900 - 44 G CA 45.060 - 44 G HA2 4.260 - 44 G HA3 3.930 - 45 A N 121.840 - 45 A HN 9.380 - 45 A HA 4.080 - 45 A CA 55.570 - 45 A CB 18.240 - 46 A N 120.140 - 46 A HN 8.180 - 46 A HA 4.059 - 46 A CA 55.580 - 46 A CB 19.660 - 47 E N 125.610 - 47 E HN 10.130 - 47 E HA 3.890 - 47 E CA 60.320 - 47 E CG 30.130 - 47 E CB 30.000 - 48 Q N 117.710 - 48 Q HN 8.420 - 48 Q HA 4.040 - 48 Q CA 58.800 - 48 Q CG 34.760 - 48 Q CB 28.240 - 49 S N 113.260 - 49 S HN 7.840 - 49 S HA 4.260 - 49 S CB 64.350 - 49 S CA 61.130 - 50 G N 108.750 - 50 G HN 7.290 - 50 G CA 46.610 - 50 G HA2 4.210 - 50 G HA3 4.000 - 51 L N 118.800 - 51 L HN 7.950 - 51 L HA 4.310 - 51 L CA 54.880 - 51 L CB 44.240 - 51 L CG 26.330 - 52 I N 118.220 - 52 I HN 7.440 - 52 I HA 3.960 - 52 I CA 59.890 - 52 I CB 40.360 - 53 Q N 126.870 - 53 Q HN 8.900 - 53 Q HA 4.500 - 53 Q CA 53.660 - 53 Q CB 32.410 - 53 Q CG 32.050 - 54 A N 123.390 - 54 A HN 8.460 - 54 A HA 3.640 - 54 A CA 53.640 - 54 A CB 17.780 - 55 G N 113.580 - 55 G HN 9.160 - 55 G CA 44.340 - 55 G HA2 4.400 - 55 G HA3 3.370 - 56 D N 122.040 - 56 D HN 7.590 - 56 D HA 4.720 - 56 D CA 55.430 - 56 D CB 41.970 - 57 I N 121.230 - 57 I HN 8.720 - 57 I HA 4.520 - 57 I CA 60.260 - 57 I CB 41.140 - 58 I N 123.630 - 58 I HN 7.160 - 58 I HA 4.170 - 58 I CA 62.170 - 58 I CB 37.840 - 59 L N 126.070 - 59 L HN 9.300 - 59 L HA 4.370 - 59 L CA 55.790 - 59 L CB 42.540 - 59 L CG 26.840 - 60 A N 120.400 - 60 A HN 7.980 - 60 A HA 4.920 - 60 A CA 52.470 - 60 A CB 22.320 - 61 V N 118.560 - 61 V HN 8.130 - 61 V HA 4.600 - 61 V CA 60.030 - 61 V CB 34.150 - 62 N N 128.170 - 62 N HN 9.900 - 62 N HA 4.300 - 62 N CA 54.940 - 62 N CB 36.880 - 63 D N 116.140 - 63 D HN 8.880 - 63 D HA 4.350 - 63 D CA 55.110 - 63 D CB 40.160 - 64 R N 123.360 - 64 R HN 8.460 - 64 R HA 4.880 - 64 R CA 52.651 - 64 R CB 30.820 - 64 R CG 27.420 - 65 P HA 4.750 - 65 P CA 62.480 - 65 P CB 32.790 - 66 L N 121.750 - 66 L HN 8.750 - 66 L HA 4.600 - 66 L CA 53.960 - 66 L CB 42.840 - 66 L CG 28.210 - 67 V N 113.510 - 67 V HN 7.070 - 67 V HA 3.770 - 67 V CA 65.860 - 67 V CB 32.280 - 68 D N 117.800 - 68 D HN 8.560 - 68 D HA 4.940 - 68 D CA 53.900 - 68 D CB 41.580 - 69 L N 120.760 - 69 L HN 7.180 - 69 L HA 4.560 - 69 L CA 54.080 - 69 L CB 44.050 - 69 L CG 27.280 - 70 S N 114.390 - 70 S HN 8.250 - 70 S HA 4.580 - 70 S CB 64.950 - 70 S CA 57.260 - 71 Y N 122.870 - 71 Y HN 9.310 - 71 Y HA 3.830 - 71 Y CA 63.350 - 71 Y CB 38.850 - 72 D N 116.330 - 72 D HN 8.610 - 72 D HA 4.120 - 72 D CA 57.690 - 72 D CB 40.420 - 73 S N 116.820 - 73 S HN 7.900 - 73 S HA 4.260 - 73 S CB 63.100 - 73 S CA 61.710 - 74 A N 126.570 - 74 A HN 8.710 - 74 A HA 3.870 - 74 A CA 55.140 - 74 A CB 18.720 - 75 L N 119.720 - 75 L HN 8.570 - 75 L HA 3.720 - 75 L CA 57.370 - 75 L CB 40.790 - 75 L CG 27.000 - 76 E N 118.480 - 76 E HN 7.420 - 76 E HA 3.930 - 76 E CA 59.450 - 76 E CG 36.260 - 76 E CB 29.280 - 77 V N 120.760 - 77 V HN 7.520 - 77 V HA 3.579 - 77 V CA 66.170 - 77 V CB 31.140 - 78 L N 118.840 - 78 L HN 7.800 - 78 L HA 3.810 - 78 L CA 58.060 - 78 L CB 42.790 - 79 R N 117.790 - 79 R HN 8.790 - 79 R HA 4.060 - 79 R CA 58.870 - 79 R CB 30.640 - 79 R CG 29.140 - 80 G N 105.770 - 80 G HN 7.670 - 80 G CA 45.480 - 80 G HA2 3.970 - 80 G HA3 3.690 - 81 I N 120.840 - 81 I HN 6.680 - 81 I HA 3.740 - 81 I CA 60.870 - 81 I CB 38.220 - 82 A N 133.280 - 82 A HN 8.670 - 82 A HA 4.120 - 82 A CA 52.980 - 82 A CB 18.790 - 83 S N 116.760 - 83 S HN 8.420 - 83 S HA 3.700 - 83 S CB 63.860 - 83 S CA 59.810 - 84 E N 116.530 - 84 E HN 8.380 - 84 E HA 3.180 - 84 E CA 57.360 - 84 E CB 26.260 - 85 T N 106.460 - 85 T HN 6.520 - 85 T HA 4.520 - 85 T CB 72.650 - 85 T CA 59.910 - 86 H N 118.380 - 86 H HN 8.480 - 86 H HA 5.280 - 86 H CA 57.560 - 86 H CB 31.600 - 87 V N 123.450 - 87 V HN 9.480 - 87 V HA 4.750 - 87 V CA 59.420 - 87 V CB 35.030 - 88 V N 125.600 - 88 V HN 8.280 - 88 V HA 4.780 - 88 V CA 61.510 - 88 V CB 32.980 - 89 L N 129.410 - 89 L HN 9.370 - 89 L HA 5.030 - 89 L CA 53.250 - 89 L CB 44.340 - 89 L CG 27.270 - 90 I N 122.690 - 90 I HN 8.140 - 90 I HA 4.830 - 90 I CA 60.180 - 90 I CB 36.770 - 91 L N 127.920 - 91 L HN 9.240 - 91 L HA 5.360 - 91 L CA 52.830 - 91 L CB 45.220 - 91 L CG 26.860 - 92 R N 121.820 - 92 R HN 9.140 - 92 R HA 5.120 - 92 R CA 54.230 - 92 R CB 33.750 - 93 G N 111.900 - 93 G HN 8.570 - 93 G CA 44.560 - 93 G HA2 4.580 - 93 G HA3 3.570 - 94 P HA 4.480 - 94 P CA 62.740 - 94 P CB 32.220 - 95 E N 121.530 - 95 E HN 8.470 - 95 E HA 4.260 - 95 E CA 57.310 - 95 E CG 36.470 - 95 E CB 30.110 - 96 G N 110.470 - 96 G HN 8.940 - 96 G CA 45.010 - 96 G HA2 4.210 - 96 G HA3 3.560 - 97 F N 118.340 - 97 F HN 7.670 - 97 F HA 5.050 - 97 F CA 56.490 - 97 F CB 43.010 - 98 T N 115.580 - 98 T HN 9.470 - 98 T HA 5.060 - 98 T CB 70.420 - 98 T CA 59.580 - 99 T N 122.330 - 99 T HN 8.590 - 99 T HA 5.610 - 99 T CB 71.920 - 99 T CA 61.110 - 100 H N 120.860 - 100 H HN 8.650 - 100 H HA 4.860 - 100 H CA 55.420 - 100 H CB 31.600 - 101 L N 119.830 - 101 L HN 8.870 - 101 L HA 5.410 - 102 E N 120.510 - 102 E HN 8.780 - 103 T N 121.700 - 103 T HN 9.110 - 103 T HA 5.140 - 103 T CB 70.540 - 103 T CA 61.550 - 104 T N 120.850 - 104 T HN 8.770 - 104 T HA 4.670 - 104 T CB 71.010 - 104 T CA 59.540 - 105 F N 119.240 - 105 F HN 8.420 - 105 F HA 5.275 - 105 F CA 57.020 - 105 F CB 42.090 - 106 T N 113.720 - 106 T HN 8.610 - 106 T HA 4.580 - 106 T CB 70.580 - 106 T CA 61.200 - 107 G N 108.950 - 107 G HN 8.820 - 107 G CA 47.030 - 107 G HA2 4.050 - 107 G HA3 3.920 - 108 D N 118.020 - 108 D HN 7.900 - 108 D HA 4.720 - 108 D CA 53.190 - 108 D CB 40.680 - 109 G N 108.300 - 109 G HN 8.190 - 109 G CA 45.530 - 109 G HA2 4.260 - 109 G HA3 3.640 - 110 T N 119.090 - 110 T HN 7.980 - 110 T HA 4.590 - 110 T CB 69.270 - 110 T CA 61.170 - 111 P HA 4.600 - 111 P CA 62.480 - 111 P CB 32.390 - 112 K N 124.020 - 112 K HN 8.790 - 112 K HA 4.520 - 112 K CA 55.430 - 112 K CB 35.120 - 112 K CG 24.700 - 113 T N 124.000 - 113 T HN 8.670 - 113 T HA 5.100 - 113 T CB 69.860 - 113 T CA 62.530 - 114 I N 122.430 - 114 I HN 9.100 - 114 I HA 4.580 - 114 I CA 59.120 - 114 I CB 42.090 - 115 R N 123.190 - 115 R HN 8.630 - 115 R HA 4.770 - 115 R CA 54.800 - 115 R CB 32.610 - 116 V N 129.370 - 116 V HN 8.730 - 116 V HA 4.160 - 116 V CA 61.730 - 116 V CB 33.570 - 117 T N 126.680 - 117 T HN 8.710 - 117 T HA 5.360 - 117 T CB 71.430 - 117 T CA 61.990 - 118 Q N 125.770 - 118 Q HN 9.010 - 118 Q HA 5.214 - 118 Q CA 52.778 - 118 Q CG 33.680 - 118 Q CB 31.860 - 120 L N 123.040 - 120 L HN 7.780 - 120 L HA 4.220 - 120 L CA 55.350 - 120 L CB 42.710 - 120 L CG 27.320 - 121 G N 109.860 - 121 G HN 8.140 - 121 G CA 44.440 - 121 G HA2 4.140 - 121 G HA3 3.950 - 122 P HA 4.700 - 122 P CA 61.540 - 122 P CB 31.140 - 122 P CG 27.340 - 123 P HA 4.506 - 123 P CA 63.130 - 123 P CB 32.010 - 123 P CG 27.560 - 124 T N 114.860 - 124 T HN 8.100 - 124 T HA 4.320 - 124 T CB 70.110 - 124 T CA 61.700 - 125 K N 124.050 - 125 K HN 8.240 - 125 K HA 4.360 - 125 K CA 55.990 - 125 K CB 33.590 - 125 K CG 24.930 - 126 A N 127.290 - 126 A HN 8.350 - 126 A HA 4.390 - 126 A CA 52.600 - 126 A CB 19.340 - 127 V N 123.610 - 127 V HN 7.690 - 127 V HA 4.040 - 127 V CA 63.500 - 127 V CB 33.580 - -S2 -4 0.157084565474 M -5 0.208043029537 I -6 0.335242247052 E -7 0.5150788577 P -8 0.708873072804 N -9 0.856704224646 V -10 0.888570415212 I -11 0.902972147175 S -12 0.900141693488 V -13 0.897074079883 R -14 0.872122532622 L -15 0.804999617578 F -16 0.78418054464 K -17 0.762706795292 R -18 0.791015359472 K -19 0.76315108981 V -20 0.780072041937 G -21 0.789129766528 G -22 0.830977755121 L -23 0.84819043232 G -24 0.883416219938 F -25 0.915825797766 L -26 0.933183115556 V -27 0.899339546416 K -28 0.797978060293 E -29 0.752066568164 R -30 0.724069176252 V -31 0.75363682031 S -32 0.771660250395 K -33 0.802450346384 P -34 0.850764276717 P -35 0.869830851138 V -36 0.875459031702 I -37 0.826542635183 I -38 0.809519791805 S -39 0.797261182507 D -40 0.814616472177 L -41 0.803987679346 I -42 0.782645374254 R -43 0.773176137875 G -44 0.781483973987 G -45 0.82830230279 A -46 0.867522319695 A -47 0.897129641103 E -48 0.872337651515 Q -49 0.82597831514 S -50 0.778368856183 G -51 0.765796715633 L -52 0.788290361009 I -53 0.828273645415 Q -54 0.855878115229 A -55 0.865743822165 G -56 0.841523678873 D -57 0.783096776223 I -58 0.738413027805 I -59 0.744229010723 L -60 0.799513643225 A -61 0.856764646785 V -62 0.876136877795 N -63 0.863882825198 D -64 0.83726168768 R -65 0.825802471196 P -66 0.826135751934 L -67 0.843058000301 V -68 0.826763810931 D -69 0.835804673504 L -70 0.853587677755 S -71 0.899328090148 Y -72 0.907168187452 D -73 0.887677300842 S -74 0.875262542365 A -75 0.876083863226 L -76 0.893048352788 E -77 0.896977933573 V -78 0.874384239497 L -79 0.823887409515 R -80 0.747520578152 G -81 0.734706504874 I -82 0.765854506374 A -83 0.848949595353 S -84 0.891825280056 E -85 0.902282923594 T -86 0.899700364925 H -87 0.898979023159 V -88 0.894088361729 V -89 0.900565836166 L -90 0.902455818367 I -91 0.906707511278 L -92 0.880346610968 R -93 0.820965314405 G -94 0.739553209098 P -95 0.718700923711 E -96 0.746990344456 G -97 0.832296566872 F -98 0.874849015335 T -99 0.887758485544 T -100 0.85981639632 H -101 0.859904456807 L -102 0.859464721604 E -103 0.878835313622 T -104 0.864991831179 T -105 0.823612782899 F -106 0.740417893911 T -107 0.680321732949 G -108 0.659284623152 D -109 0.690015412772 G -110 0.728775556209 T -111 0.771834887469 P -112 0.809513262188 K -113 0.848169200412 T -114 0.856168150879 I -115 0.857135237296 R -116 0.859807717252 V -117 0.874626405106 T -118 0.852486668814 Q -120 0.631017289663 L -121 0.562708123783 G -122 0.49289989689 P -123 0.443360306039 P -124 0.34000865712 T -125 0.217498643608 K -126 0.127279412392 A -127 0.0795725756229 V - -pH -6.00 diff --git a/train_model/shifts/4305.tab b/train_model/shifts/4305.tab deleted file mode 100644 index f8fd2c2..0000000 --- a/train_model/shifts/4305.tab +++ /dev/null @@ -1,558 +0,0 @@ -REMARK 17 S CA 58.134 77.250 48.101 -REMARK 17 S CB 64.074 77.250 48.101 -REMARK 17 S HA 4.490 77.250 48.101 -REMARK 17 S HN 9.280 77.250 48.101 -REMARK 17 S N 123.110 77.250 48.101 -REMARK 18 E CA 60.714 83.673 48.101 -REMARK 18 E CB 29.264 83.673 48.101 -REMARK 18 E CG 36.860 83.673 48.101 -REMARK 18 E HA 3.810 83.673 48.101 -REMARK 18 E HN 9.260 83.673 48.101 -REMARK 18 E N 124.160 83.673 48.101 -REMARK 19 E CA 60.114 79.993 48.101 -REMARK 19 E CB 29.124 79.993 48.101 -REMARK 19 E CG 36.660 79.993 48.101 -REMARK 19 E HA 4.040 79.993 48.101 -REMARK 19 E HN 9.180 79.993 48.101 -REMARK 19 E N 119.270 79.993 48.101 - -DATA SEQUENCE GSHMCDRKAV IKNADMSEEM QQDSVECATQ ALEKYNIEKD IAAHIKKEFD -DATA SEQUENCE KKYNPTWHCI VGRNFGSYVT HETKHFIYFY LGQVAILLFK SG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 4 M CA 55.944 - 4 M CB 32.794 - 4 M HA 4.440 - 4 M HN 8.500 - 4 M N 122.370 - 5 C CA 58.564 - 5 C CB 27.284 - 5 C HA 4.460 - 5 C HN 8.430 - 5 C N 120.380 - 6 D CA 54.584 - 6 D CB 41.134 - 6 D HA 4.600 - 6 D HN 8.320 - 6 D N 123.330 - 7 R CA 55.724 - 7 R CB 30.744 - 7 R CG 27.344 - 7 R HA 4.310 - 7 R HN 8.150 - 7 R N 121.720 - 8 K CA 56.014 - 8 K CB 33.044 - 8 K CG 24.794 - 8 K HA 4.310 - 8 K HN 8.140 - 8 K N 122.250 - 9 A CA 51.634 - 9 A CB 21.094 - 9 A HA 5.160 - 9 A HN 8.460 - 9 A N 126.850 - 10 V CA 61.884 - 10 V CB 34.264 - 10 V HA 4.240 - 10 V HN 8.910 - 10 V N 123.590 - 11 I CA 61.764 - 11 I CB 36.744 - 11 I HA 4.040 - 11 I HN 9.120 - 11 I N 129.360 - 12 K CA 56.424 - 12 K CB 32.664 - 12 K CG 23.934 - 12 K HA 4.430 - 12 K HN 8.430 - 12 K N 129.770 - 13 N CA 53.864 - 13 N CB 42.624 - 13 N HA 5.000 - 13 N HN 8.180 - 13 N N 115.440 - 14 A CA 52.054 - 14 A CB 22.334 - 14 A HA 4.840 - 14 A HN 8.780 - 14 A N 124.800 - 15 D CA 53.284 - 15 D CB 40.914 - 15 D HA 4.870 - 15 D HN 8.900 - 15 D N 123.230 - 16 M CA 55.954 - 16 M CB 38.394 - 16 M CG 33.914 - 16 M HA 4.550 - 16 M HN 7.930 - 16 M N 120.600 - 20 M CA 59.594 - 20 M CB 32.714 - 20 M CG 33.274 - 20 M HA 3.970 - 20 M HN 7.610 - 20 M N 121.020 - 21 Q CA 59.914 - 21 Q CB 28.684 - 21 Q CG 34.554 - 21 Q HA 3.810 - 21 Q HN 8.580 - 21 Q N 123.070 - 22 Q CA 58.924 - 22 Q CB 27.474 - 22 Q CG 33.484 - 22 Q HA 3.900 - 22 Q HN 7.920 - 22 Q N 118.600 - 23 D CA 57.384 - 23 D CB 40.844 - 23 D HA 4.620 - 23 D HN 7.900 - 23 D N 119.990 - 24 S CA 63.034 - 24 S CB 63.034 - 24 S HA 4.000 - 24 S HN 8.490 - 24 S N 118.690 - 25 V CA 66.494 - 25 V CB 31.924 - 25 V HA 3.450 - 25 V HN 7.370 - 25 V N 122.040 - 26 E CA 59.934 - 26 E CB 29.554 - 26 E CG 35.794 - 26 E HA 4.080 - 26 E HN 8.470 - 26 E N 124.010 - 27 C CA 62.834 - 27 C CB 27.294 - 27 C HA 4.260 - 27 C HN 8.890 - 27 C N 120.530 - 28 A CA 55.164 - 28 A CB 20.064 - 28 A HA 4.040 - 28 A HN 8.350 - 28 A N 120.500 - 29 T CA 67.664 - 29 T CB 68.504 - 29 T HA 3.770 - 29 T HN 8.390 - 29 T N 115.500 - 30 Q CA 58.654 - 30 Q CB 28.234 - 30 Q CG 33.924 - 30 Q HA 4.000 - 30 Q HN 7.850 - 30 Q N 120.550 - 31 A CA 55.414 - 31 A CB 20.294 - 31 A HA 3.650 - 31 A HN 8.280 - 31 A N 122.520 - 32 L CA 57.384 - 32 L CB 42.174 - 32 L HA 4.230 - 32 L HN 8.260 - 32 L N 117.620 - 33 E CA 57.604 - 33 E CB 30.024 - 33 E CG 36.224 - 33 E HA 4.110 - 33 E HN 7.330 - 33 E N 116.580 - 34 K CA 57.564 - 34 K CB 35.104 - 34 K CG 24.864 - 34 K HA 3.940 - 34 K HN 7.200 - 34 K N 118.110 - 35 Y CA 56.774 - 35 Y CB 42.014 - 35 Y HA 4.900 - 35 Y HN 8.050 - 35 Y N 117.430 - 36 N CA 52.934 - 36 N CB 40.514 - 36 N HA 4.910 - 36 N HN 8.410 - 36 N N 114.640 - 37 I CA 60.294 - 37 I CB 38.614 - 37 I HA 4.280 - 37 I HN 7.820 - 37 I N 121.580 - 38 E CA 62.524 - 38 E CB 28.674 - 38 E HA 3.710 - 38 E HN 10.310 - 38 E N 130.380 - 39 K CA 59.824 - 39 K CB 31.734 - 39 K CG 24.174 - 39 K HA 3.870 - 39 K HN 8.720 - 39 K N 117.140 - 40 D CA 56.514 - 40 D CB 39.914 - 40 D HA 4.200 - 40 D HN 6.910 - 40 D N 120.640 - 41 I CA 65.564 - 41 I CB 38.484 - 41 I HA 3.450 - 41 I HN 7.590 - 41 I N 123.220 - 42 A CA 54.704 - 42 A CB 17.774 - 42 A HA 3.960 - 42 A HN 8.120 - 42 A N 119.710 - 43 A CA 54.924 - 43 A CB 18.184 - 43 A HA 3.370 - 43 A HN 7.860 - 43 A N 119.380 - 44 H CA 60.414 - 44 H CB 31.484 - 44 H HA 3.950 - 44 H HN 7.400 - 44 H N 116.660 - 45 I CA 64.924 - 45 I CB 38.494 - 45 I HA 3.680 - 45 I HN 7.480 - 45 I N 117.260 - 46 K CA 61.084 - 46 K CB 35.964 - 46 K CG 27.174 - 46 K HA 3.440 - 46 K HN 8.160 - 46 K N 118.880 - 47 K CA 60.024 - 47 K CB 32.494 - 47 K CG 26.524 - 47 K HA 3.890 - 47 K HN 8.360 - 47 K N 117.750 - 48 E CA 58.764 - 48 E CB 29.514 - 48 E CG 36.224 - 48 E HA 3.900 - 48 E HN 7.810 - 48 E N 120.140 - 49 F CA 63.494 - 49 F CB 35.614 - 49 F HA 3.660 - 49 F HN 8.420 - 49 F N 123.610 - 50 D CA 57.354 - 50 D CB 40.134 - 50 D HA 4.320 - 50 D HN 8.500 - 50 D N 120.650 - 51 K CA 58.944 - 51 K CB 32.734 - 51 K CG 24.564 - 51 K HA 3.970 - 51 K HN 7.210 - 51 K N 117.850 - 52 K CA 58.964 - 52 K CB 34.024 - 52 K CG 24.864 - 52 K HA 3.760 - 52 K HN 7.990 - 52 K N 118.200 - 53 Y CA 57.954 - 53 Y CB 40.264 - 53 Y HA 4.880 - 53 Y HN 8.410 - 53 Y N 115.610 - 54 N CA 55.334 - 54 N CB 36.564 - 54 N HA 4.910 - 54 N HN 6.930 - 54 N N 113.560 - 55 P CA 60.484 - 55 P CB 32.294 - 55 P CG 28.014 - 55 P HA 5.180 - 56 T CA 64.834 - 56 T CB 69.514 - 56 T HA 3.750 - 56 T HN 7.970 - 56 T N 121.500 - 57 W CA 55.924 - 57 W CB 29.824 - 57 W HA 4.720 - 57 W HN 9.520 - 57 W N 128.290 - 58 H CA 54.964 - 58 H CB 34.184 - 58 H HA 4.830 - 58 H HN 8.530 - 58 H N 118.970 - 59 C CA 56.614 - 59 C CB 30.994 - 59 C HA 5.840 - 59 C HN 8.240 - 59 C N 121.300 - 60 I CA 59.834 - 60 I CB 39.654 - 60 I HA 4.540 - 60 I HN 9.330 - 60 I N 132.850 - 61 V CA 59.544 - 61 V CB 36.464 - 61 V HA 5.370 - 61 V HN 8.290 - 61 V N 125.030 - 62 G CA 46.644 - 62 G HA2 4.900 - 62 G HA3 4.510 - 62 G HN 9.610 - 62 G N 112.860 - 63 R CA 57.084 - 63 R CB 31.944 - 63 R HA 4.830 - 63 R HN 8.790 - 63 R N 119.330 - 64 N CA 54.684 - 64 N CB 41.444 - 64 N HA 5.090 - 64 N HN 8.920 - 64 N N 117.080 - 65 F CA 57.494 - 65 F CB 39.984 - 65 F HA 5.290 - 65 F HN 7.980 - 65 F N 119.750 - 66 G CA 43.584 - 66 G HA2 4.590 - 66 G HA3 3.380 - 66 G HN 9.530 - 66 G N 108.450 - 67 S CA 57.174 - 67 S CB 68.154 - 67 S HA 5.250 - 67 S HN 8.200 - 67 S N 112.230 - 68 Y CA 60.564 - 68 Y CB 39.364 - 68 Y HA 5.090 - 68 Y HN 8.810 - 68 Y N 122.850 - 69 V CA 57.264 - 69 V CB 33.614 - 69 V HA 5.050 - 69 V HN 7.970 - 69 V N 120.180 - 70 T CA 64.364 - 70 T CB 70.204 - 70 T HA 4.460 - 70 T HN 9.170 - 70 T N 122.480 - 71 H CB 30.064 - 71 H HA 3.690 - 71 H HN 9.220 - 71 H N 124.290 - 72 E CA 55.064 - 72 E CB 29.564 - 72 E HA 5.140 - 72 E HN 8.200 - 72 E N 116.480 - 73 T CA 59.564 - 73 T CB 63.614 - 73 T HA 4.710 - 73 T HN 8.150 - 73 T N 121.500 - 74 K CA 61.064 - 74 K HA 4.710 - 74 K HN 8.480 - 74 K N 123.800 - 75 H CA 59.164 - 75 H CB 30.064 - 75 H HA 4.400 - 76 F CA 58.174 - 76 F HA 5.300 - 76 F HN 8.140 - 76 F N 121.800 - 77 I CA 61.964 - 77 I CB 40.664 - 77 I HA 4.420 - 77 I HN 8.770 - 77 I N 129.600 - 78 Y CA 54.384 - 78 Y CB 41.004 - 78 Y HA 5.980 - 78 Y HN 8.300 - 78 Y N 127.050 - 79 F CA 54.914 - 79 F CB 43.134 - 79 F HA 5.220 - 79 F HN 9.300 - 79 F N 125.330 - 80 Y CA 55.914 - 80 Y CB 41.604 - 80 Y HA 5.320 - 80 Y HN 9.180 - 80 Y N 118.630 - 81 L CA 53.804 - 81 L CB 43.194 - 81 L CG 27.334 - 81 L HA 4.680 - 81 L HN 8.810 - 81 L N 122.850 - 82 G CA 47.004 - 82 G HA2 4.050 - 82 G HA3 3.690 - 82 G HN 8.870 - 82 G N 115.020 - 83 Q CA 56.134 - 83 Q CB 29.664 - 83 Q HA 4.440 - 83 Q HN 8.970 - 83 Q N 125.240 - 84 V CA 62.444 - 84 V CB 33.294 - 84 V HA 3.880 - 84 V HN 7.730 - 84 V N 119.030 - 85 A CA 50.484 - 85 A CB 20.744 - 85 A HA 4.310 - 85 A HN 8.380 - 85 A N 129.260 - 86 I CA 60.564 - 86 I CB 39.604 - 86 I HA 4.740 - 86 I HN 8.860 - 86 I N 120.630 - 87 L CA 53.374 - 87 L CB 46.074 - 87 L HA 5.340 - 87 L HN 9.260 - 87 L N 128.520 - 88 L CA 53.914 - 88 L CB 46.454 - 88 L CG 27.364 - 88 L HA 5.620 - 88 L HN 8.840 - 88 L N 130.810 - 89 F CA 56.124 - 89 F CB 42.164 - 89 F HA 5.760 - 89 F HN 8.820 - 89 F N 121.100 - 90 K CA 54.124 - 90 K CB 35.754 - 90 K CG 23.964 - 90 K HA 4.530 - 90 K HN 7.660 - 90 K N 120.790 - 91 S CA 59.474 - 91 S CB 63.864 - 91 S HA 4.650 - 91 S HN 8.960 - 91 S N 119.200 - 92 G CA 46.014 - 92 G HA2 3.830 - 92 G HA3 3.560 - 92 G HN 8.460 - -S2 -4 0.366031293427 M -5 0.426375292644 C -6 0.572735368769 D -7 0.612609490445 R -8 0.668678030778 K -9 0.750190526283 A -10 0.764102618813 V -11 0.750831664273 I -12 0.739481345572 K -13 0.764309037 N -14 0.768413083969 A -15 0.72270671855 D -16 0.701052397818 M -20 0.900674157476 M -21 0.904928132272 Q -22 0.904358825403 Q -23 0.907792948697 D -24 0.909667841044 S -25 0.908470957188 V -26 0.899470797003 E -27 0.901720464531 C -28 0.903614191485 A -29 0.912518214954 T -30 0.893085917458 Q -31 0.871693444885 A -32 0.835605747603 L -33 0.82739593674 E -34 0.82131581128 K -35 0.817727139535 Y -36 0.835267403441 N -37 0.862827563154 I -38 0.912527772849 E -39 0.921176789202 K -40 0.92076310317 D -41 0.91349220166 I -42 0.914697832778 A -43 0.919342179705 A -44 0.928203985594 H -45 0.930554757616 I -46 0.928384435541 K -47 0.922558779678 K -48 0.921323490563 E -49 0.92156139053 F -50 0.909955797578 D -51 0.882975334769 K -52 0.869710465739 K -53 0.875054566149 Y -54 0.902320285563 N -55 0.91226811688 P -56 0.892456927046 T -57 0.875745075946 W -58 0.870855494457 H -59 0.897880842843 C -60 0.911929724718 I -61 0.915906833773 V -62 0.894320151593 G -63 0.867157895892 R -64 0.8548383887 N -65 0.858393321838 F -66 0.875919782138 G -67 0.894213844943 S -68 0.905956163551 Y -69 0.918968499281 V -70 0.910366344978 T -71 0.908100917499 H -72 0.901954790442 E -73 0.906979170308 T -74 0.899842180959 K -75 0.880145929347 H -76 0.879117841748 F -77 0.893254724245 I -78 0.925619199864 Y -79 0.928590760962 F -80 0.910899488892 Y -81 0.860039753873 L -82 0.794424453965 G -83 0.725710451446 Q -84 0.716529011509 V -85 0.760142876723 A -86 0.84836897192 I -87 0.910332411614 L -88 0.928093178538 L -89 0.910984520632 F -90 0.860231709825 K -91 0.79417320312 S -92 0.759505014815 G - -pH -6.00 diff --git a/train_model/shifts/4315.tab b/train_model/shifts/4315.tab deleted file mode 100644 index 1125da1..0000000 --- a/train_model/shifts/4315.tab +++ /dev/null @@ -1,627 +0,0 @@ -REMARK 1 S C 170.600 26.217 11.172 -REMARK 1 S CA 57.128 26.217 11.172 -REMARK 1 S CB 63.148 26.217 11.172 -REMARK 2 F N 121.174 18.433 11.172 -REMARK 2 F HN 9.485 18.433 11.172 -REMARK 2 F C 175.410 18.433 11.172 -REMARK 2 F CA 58.998 18.433 11.172 -REMARK 2 F CB 40.418 18.433 11.172 -REMARK 3 E N 121.064 17.880 11.172 -REMARK 3 E HN 8.733 17.880 11.172 -REMARK 3 E C 175.430 17.880 11.172 -REMARK 3 E CA 53.938 17.880 11.172 -REMARK 3 E CB 32.628 17.880 11.172 -REMARK 42 I N 107.654 19.827 11.172 -REMARK 42 I HN 7.931 19.827 11.172 -REMARK 42 I C 178.100 19.827 11.172 -REMARK 42 I CA 61.178 19.827 11.172 -REMARK 42 I CB 39.088 19.827 11.172 -REMARK 43 K N 127.084 23.350 11.172 -REMARK 43 K HN 7.273 23.350 11.172 -REMARK 43 K C 177.880 23.350 11.172 -REMARK 43 K CA 57.988 23.350 11.172 -REMARK 43 K CB 31.768 23.350 11.172 -REMARK 44 G N 115.454 22.980 11.172 -REMARK 44 G HN 9.429 22.980 11.172 -REMARK 44 G C 174.540 22.980 11.172 -REMARK 44 G CA 45.978 22.980 11.172 -REMARK 45 T N 110.164 20.147 11.172 -REMARK 45 T HN 7.992 20.147 11.172 -REMARK 45 T C 176.440 20.147 11.172 -REMARK 45 T CA 60.458 20.147 11.172 -REMARK 45 T CB 73.808 20.147 11.172 -REMARK 46 A N 122.484 19.640 11.172 -REMARK 46 A HN 8.827 19.640 11.172 -REMARK 46 A C 178.200 19.640 11.172 -REMARK 46 A CA 53.138 19.640 11.172 -REMARK 46 A CB 17.998 19.640 11.172 -REMARK 47 F N 114.434 21.257 11.172 -REMARK 47 F HN 8.025 21.257 11.172 -REMARK 47 F C 176.740 21.257 11.172 -REMARK 47 F CA 59.208 21.257 11.172 -REMARK 47 F CB 39.638 21.257 11.172 -REMARK 48 E N 119.054 25.047 11.172 -REMARK 48 E HN 7.426 25.047 11.172 -REMARK 48 E C 177.190 25.047 11.172 -REMARK 48 E CA 59.038 25.047 11.172 -REMARK 48 E CB 29.328 25.047 11.172 -REMARK 49 G N 112.074 25.887 11.172 -REMARK 49 G HN 8.418 25.887 11.172 -REMARK 49 G C 174.540 25.887 11.172 -REMARK 49 G CA 45.028 25.887 11.172 -REMARK 50 K N 120.514 23.180 11.172 -REMARK 50 K HN 7.530 23.180 11.172 -REMARK 50 K C 176.520 23.180 11.172 -REMARK 50 K CA 54.718 23.180 11.172 -REMARK 50 K CB 34.198 23.180 11.172 -REMARK 51 S N 116.954 19.410 11.172 -REMARK 51 S HN 8.945 19.410 11.172 -REMARK 51 S C 174.960 19.410 11.172 -REMARK 51 S CA 57.448 19.410 11.172 -REMARK 51 S CB 65.458 19.410 11.172 -REMARK 98 A N 119.264 18.530 11.172 -REMARK 98 A HN 8.062 18.530 11.172 -REMARK 98 A C 179.930 18.530 11.172 -REMARK 98 A CA 54.568 18.530 11.172 -REMARK 98 A CB 18.198 18.530 11.172 -REMARK 99 S N 111.214 18.950 11.172 -REMARK 99 S HN 7.500 18.950 11.172 -REMARK 99 S C 174.450 18.950 11.172 -REMARK 99 S CA 61.608 18.950 11.172 -REMARK 99 S CB 65.078 18.950 11.172 - -DATA SEQUENCE SFELPALPYA KDALAPHISA ETIEYHYGKH HQTYVTNLNN LIKGTAFEGK -DATA SEQUENCE SLEEIIRSSE GGVFNNAAQV WNHWFYWNCL APNAGGEPTG KVAEAIAASF -DATA SEQUENCE GSFADFKAQF TDAAIKNFGS GWTWLVKNSD GKLAIVSTSN AGTPLTTDAT -DATA SEQUENCE PLLTVDVWEH AYYIDYRNAR PGYLEHFWAL VNWEFVAKNL AA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 4 L N 125.784 - 4 L HN 8.759 - 4 L CA 52.258 - 4 L CB 43.018 - 5 P C 177.170 - 5 P CA 62.458 - 5 P CB 31.978 - 6 A N 126.514 - 6 A HN 8.632 - 6 A C 177.640 - 6 A CA 52.088 - 6 A CB 18.748 - 7 L N 126.444 - 7 L HN 8.101 - 7 L CA 52.398 - 7 L CB 42.638 - 8 P C 173.770 - 8 P CA 62.878 - 8 P CB 31.308 - 9 Y N 114.534 - 9 Y HN 6.094 - 9 Y C 174.480 - 9 Y CA 52.858 - 9 Y CB 39.418 - 10 A N 120.364 - 10 A HN 8.517 - 10 A C 178.860 - 10 A CA 51.968 - 10 A CB 20.268 - 11 K N 117.164 - 11 K HN 8.519 - 11 K C 175.060 - 11 K CA 59.208 - 11 K CB 32.618 - 12 D N 111.864 - 12 D HN 7.963 - 12 D C 178.660 - 12 D CA 52.058 - 12 D CB 40.538 - 13 A N 120.844 - 13 A HN 7.926 - 13 A C 178.170 - 13 A CA 54.188 - 13 A CB 21.098 - 14 L N 114.824 - 14 L HN 8.488 - 14 L C 176.770 - 14 L CA 52.698 - 14 L CB 39.868 - 15 A N 126.364 - 15 A HN 7.119 - 15 A CA 51.708 - 15 A CB 17.518 - 16 P CA 63.048 - 16 P CB 34.138 - 17 H N 127.044 - 17 H HN 7.763 - 17 H CA 58.488 - 17 H CB 31.518 - 19 S C 175.070 - 19 S CA 58.648 - 19 S CB 65.508 - 20 A N 121.914 - 20 A HN 9.057 - 20 A C 180.290 - 20 A CA 54.298 - 20 A CB 18.428 - 21 E N 119.934 - 21 E HN 8.249 - 21 E CA 57.058 - 21 E CB 29.558 - 36 T C 176.740 - 36 T CA 66.348 - 36 T CB 69.308 - 37 N N 120.024 - 37 N HN 8.956 - 37 N CA 55.088 - 37 N CB 36.798 - 38 L C 177.610 - 38 L CA 58.418 - 38 L CB 42.168 - 39 N N 116.374 - 39 N HN 8.465 - 39 N C 178.590 - 39 N CA 55.468 - 39 N CB 37.938 - 40 N N 117.754 - 40 N HN 8.127 - 40 N C 177.690 - 40 N CA 55.518 - 40 N CB 38.648 - 41 L N 119.934 - 41 L HN 8.249 - 41 L C 179.580 - 41 L CA 56.988 - 41 L CB 44.298 - 52 L N 122.214 - 52 L HN 9.214 - 52 L C 178.750 - 52 L CA 58.128 - 52 L CB 42.558 - 53 E N 116.684 - 53 E HN 9.407 - 53 E C 178.220 - 53 E CA 61.408 - 53 E CB 28.408 - 54 E N 118.154 - 54 E HN 7.710 - 54 E CA 58.968 - 54 E CB 30.408 - 56 I C 176.030 - 56 I CA 66.038 - 56 I CB 38.428 - 57 R N 113.694 - 57 R HN 7.468 - 57 R C 176.470 - 57 R CA 58.018 - 57 R CB 31.178 - 58 S N 111.674 - 58 S HN 7.736 - 58 S C 173.070 - 58 S CA 57.738 - 58 S CB 65.598 - 59 S N 115.504 - 59 S HN 7.459 - 59 S C 173.050 - 59 S CA 57.378 - 59 S CB 68.568 - 60 E N 116.024 - 60 E HN 8.607 - 60 E C 177.000 - 60 E CA 54.338 - 60 E CB 33.828 - 61 G N 109.624 - 61 G HN 8.803 - 61 G C 174.710 - 61 G CA 45.748 - 62 G N 112.174 - 62 G HN 8.840 - 62 G C 177.140 - 62 G CA 46.778 - 63 V N 123.404 - 63 V HN 8.359 - 63 V C 175.840 - 63 V CA 67.768 - 63 V CB 32.158 - 64 F N 120.034 - 64 F HN 6.403 - 64 F CA 62.218 - 64 F CB 37.828 - 82 P C 175.670 - 82 P CA 61.218 - 82 P CB 32.368 - 83 N N 116.124 - 83 N HN 8.753 - 83 N C 174.260 - 83 N CA 53.838 - 83 N CB 37.828 - 84 A N 125.054 - 84 A HN 8.835 - 84 A C 177.140 - 84 A CA 50.808 - 84 A CB 19.628 - 85 G N 112.364 - 85 G HN 8.569 - 85 G C 174.850 - 85 G CA 45.238 - 86 G N 108.244 - 86 G HN 8.097 - 86 G C 174.100 - 86 G CA 44.268 - 87 E N 122.944 - 87 E HN 8.452 - 87 E CA 53.328 - 87 E CB 29.308 - 88 P C 174.890 - 88 P CA 61.448 - 88 P CB 31.588 - 89 T N 110.224 - 89 T HN 8.187 - 89 T C 175.940 - 89 T CA 59.508 - 89 T CB 72.558 - 90 G N 108.944 - 90 G HN 8.657 - 90 G C 175.630 - 90 G CA 45.498 - 91 K N 124.984 - 91 K HN 8.768 - 91 K C 179.910 - 91 K CA 58.608 - 91 K CB 32.518 - 92 V N 118.994 - 92 V HN 8.491 - 92 V C 176.890 - 92 V CA 66.078 - 92 V CB 31.798 - 93 A N 121.294 - 93 A HN 6.475 - 93 A C 180.230 - 93 A CA 54.658 - 93 A CB 17.428 - 94 E N 118.614 - 94 E HN 7.969 - 94 E C 178.980 - 94 E CA 58.838 - 94 E CB 30.068 - 95 A N 123.354 - 95 A HN 8.104 - 95 A CA 54.648 - 95 A CB 18.718 - 96 I C 177.910 - 96 I CA 65.358 - 96 I CB 38.008 - 97 A N 123.604 - 97 A HN 8.267 - 97 A C 179.990 - 97 A CA 55.238 - 97 A CB 17.858 - 100 F N 116.034 - 100 F HN 8.491 - 100 F C 175.510 - 100 F CA 57.888 - 100 F CB 40.858 - 101 G N 114.284 - 101 G HN 8.016 - 101 G C 174.870 - 101 G CA 45.938 - 102 S N 110.114 - 102 S HN 7.524 - 102 S C 173.740 - 102 S CA 57.188 - 102 S CB 66.448 - 103 F N 123.124 - 103 F HN 9.371 - 103 F C 176.090 - 103 F CA 61.358 - 103 F CB 38.138 - 104 A N 121.484 - 104 A HN 8.663 - 104 A C 180.710 - 104 A CA 55.128 - 104 A CB 18.118 - 105 D N 119.044 - 105 D HN 7.883 - 105 D C 178.040 - 105 D CA 57.508 - 105 D CB 41.568 - 106 F N 121.044 - 106 F HN 7.546 - 106 F CA 59.778 - 106 F CB 38.658 - 107 K C 180.000 - 107 K CA 58.408 - 107 K CB 31.998 - 108 A N 123.494 - 108 A HN 7.651 - 108 A CA 54.948 - 108 A CB 18.218 - 111 T C 175.130 - 111 T CA 67.708 - 111 T CB 69.548 - 112 D N 119.964 - 112 D HN 7.982 - 112 D C 177.470 - 112 D CA 57.468 - 112 D CB 42.098 - 113 A N 119.644 - 113 A HN 7.771 - 113 A CA 54.528 - 113 A CB 18.668 - 115 I C 177.940 - 115 I CA 64.668 - 115 I CB 37.878 - 116 K N 118.104 - 116 K HN 7.904 - 116 K C 176.550 - 116 K CA 57.348 - 116 K CB 33.428 - 117 N N 118.984 - 117 N HN 6.851 - 117 N C 174.110 - 117 N CA 53.498 - 117 N CB 37.118 - 118 F N 132.344 - 118 F HN 8.674 - 118 F CA 59.638 - 118 F CB 40.608 - 127 K C 176.240 - 127 K CA 54.508 - 127 K CB 35.178 - 128 N N 127.514 - 128 N HN 9.064 - 128 N C 177.870 - 128 N CA 52.528 - 128 N CB 39.928 - 129 S N 117.014 - 129 S HN 9.206 - 129 S C 175.050 - 129 S CA 60.718 - 129 S CB 62.808 - 130 D N 119.574 - 130 D HN 7.751 - 130 D C 177.060 - 130 D CA 53.198 - 130 D CB 40.288 - 131 G N 109.234 - 131 G HN 8.235 - 131 G C 173.800 - 131 G CA 44.308 - 132 K N 121.754 - 132 K HN 7.777 - 132 K C 175.500 - 132 K CA 55.718 - 132 K CB 33.148 - 133 L N 120.114 - 133 L HN 8.007 - 133 L CA 53.268 - 133 L CB 43.528 - 134 A C 175.110 - 134 A CA 51.218 - 134 A CB 23.498 - 135 I N 122.294 - 135 I HN 8.991 - 135 I CA 59.858 - 135 I CB 40.248 - 136 V C 174.470 - 136 V CA 59.618 - 136 V CB 36.908 - 137 S N 121.444 - 137 S HN 9.024 - 137 S CA 57.768 - 137 S CB 65.498 - 144 P C 176.390 - 144 P CA 62.448 - 144 P CB 31.728 - 145 L N 118.454 - 145 L HN 6.972 - 145 L C 177.510 - 145 L CA 56.478 - 145 L CB 43.108 - 146 T N 105.644 - 146 T HN 7.242 - 146 T C 173.800 - 146 T CA 62.798 - 146 T CB 67.798 - 147 T N 114.714 - 147 T HN 7.747 - 147 T C 172.880 - 147 T CA 60.088 - 147 T CB 72.148 - 148 D N 117.324 - 148 D HN 8.220 - 148 D C 175.400 - 148 D CA 53.368 - 148 D CB 40.288 - 149 A N 123.984 - 149 A HN 7.957 - 149 A C 176.300 - 149 A CA 51.028 - 149 A CB 21.068 - 150 T N 117.864 - 150 T HN 8.648 - 150 T CA 59.678 - 150 T CB 71.438 - 171 P C 178.790 - 171 P CA 66.488 - 171 P CB 30.958 - 172 G N 107.194 - 172 G HN 7.094 - 172 G CA 46.178 - 174 L C 177.430 - 174 L CA 54.318 - 174 L CB 40.828 - 175 E N 116.924 - 175 E HN 7.619 - 175 E C 179.760 - 175 E CA 59.608 - 175 E CB 29.698 - 176 H N 117.844 - 176 H HN 7.668 - 176 H CA 58.878 - 176 H CB 29.978 - 178 W C 178.080 - 178 W CA 58.468 - 178 W CB 29.168 - 179 A N 119.014 - 179 A HN 7.184 - 179 A CA 52.738 - 179 A CB 17.488 - 182 N C 176.080 - 182 N CA 49.428 - 182 N CB 36.728 - 183 W N 124.814 - 183 W HN 7.931 - 183 W C 178.530 - 183 W CA 59.048 - 183 W CB 29.188 - 184 E N 120.454 - 184 E HN 8.050 - 184 E C 179.130 - 184 E CA 59.158 - 184 E CB 29.338 - 185 F N 122.384 - 185 F HN 7.089 - 185 F CA 59.728 - 185 F CB 40.068 - 186 V C 178.030 - 186 V CA 66.398 - 186 V CB 32.028 - 187 A N 120.104 - 187 A HN 8.403 - 187 A C 180.510 - 187 A CA 55.028 - 187 A CB 18.598 - 188 K N 121.044 - 188 K HN 7.661 - 188 K C 179.380 - 188 K CA 59.078 - 188 K CB 32.198 - 189 N N 118.274 - 189 N HN 7.777 - 189 N C 177.020 - 189 N CA 54.838 - 189 N CB 38.878 - 190 L N 121.464 - 190 L HN 8.202 - 190 L C 176.470 - 190 L CA 56.558 - 190 L CB 43.018 - 191 A N 120.644 - 191 A HN 7.510 - 191 A C 176.670 - 191 A CA 52.298 - 191 A CB 19.188 - 192 A N 127.424 - 192 A HN 7.310 - 192 A CA 54.158 - 192 A CB 20.198 - -S2 -4 0.655695113316 L -5 0.665117295102 P -6 0.715533894744 A -7 0.781687062148 L -8 0.859915192387 P -9 0.899522002358 Y -10 0.888687538242 A -11 0.878353614861 K -12 0.868759374223 D -13 0.848881429591 A -14 0.829081703224 L -15 0.818789536046 A -16 0.832903396572 P -17 0.847807445061 H -19 0.840088688436 S -20 0.834258832185 A -21 0.821984328307 E -36 0.899034444932 T -37 0.879680717755 N -38 0.867845111203 L -39 0.867292227418 N -40 0.862444344026 N -41 0.850973666607 L -52 0.894047168195 L -53 0.910752615768 E -54 0.908452017924 E -56 0.887707775826 I -57 0.876904673659 R -58 0.870751940003 S -59 0.861637912632 S -60 0.855122810086 E -61 0.854209583508 G -62 0.877531699223 G -63 0.903331853899 V -64 0.923918132261 F -82 0.824480519589 P -83 0.784754539847 N -84 0.736236102437 A -85 0.667488198476 G -86 0.678629304379 G -87 0.724603230498 E -88 0.811271941461 P -89 0.837818679305 T -90 0.844549278194 G -91 0.868612701293 K -92 0.887792045141 V -93 0.904947064291 A -94 0.900178646278 E -95 0.89520925088 A -96 0.889873672752 I -97 0.881408948828 A -100 0.785058275403 F -101 0.793162040175 G -102 0.824370982486 S -103 0.876418916229 F -104 0.906577900213 A -105 0.920348849479 D -106 0.915635197592 F -107 0.911933952997 K -108 0.906140091294 A -111 0.909950179102 T -112 0.912884832188 D -113 0.905000949948 A -115 0.864867220237 I -116 0.833341739285 K -117 0.821624624929 N -118 0.817048408886 F -127 0.84875540078 K -128 0.837607535969 N -129 0.807592290764 S -130 0.772422415115 D -131 0.758396752031 G -132 0.786197388669 K -133 0.837781641147 L -134 0.885138158901 A -135 0.895724165486 I -136 0.891197008914 V -137 0.86124158944 S -144 0.831764886683 P -145 0.838158684127 L -146 0.843548108194 T -147 0.841564127414 T -148 0.823881881358 D -149 0.818082765989 A -150 0.810599412277 T -171 0.876375811121 P -172 0.839388308628 G -174 0.851505361037 L -175 0.897491225024 E -176 0.911382979983 H -178 0.88596449865 W -179 0.876257808052 A -182 0.885544769197 N -183 0.884887041923 W -184 0.896586402181 E -185 0.899638234125 F -186 0.906048225165 V -187 0.899232803267 A -188 0.875661738639 K -189 0.825153995614 N -190 0.781282504768 L -191 0.743597796337 A -192 0.734639204102 A - -pH -5.99 diff --git a/train_model/shifts/4321.tab b/train_model/shifts/4321.tab deleted file mode 100644 index 76ca919..0000000 --- a/train_model/shifts/4321.tab +++ /dev/null @@ -1,1026 +0,0 @@ -REMARK 58 N N 125.520 31.417 18.253 -REMARK 58 N HN 9.380 31.417 18.253 -REMARK 58 N CA 54.810 31.417 18.253 -REMARK 58 N HA 4.430 31.417 18.253 -REMARK 58 N CB 37.610 31.417 18.253 -REMARK 59 K N 112.160 32.847 18.253 -REMARK 59 K HN 9.210 32.847 18.253 -REMARK 59 K CA 59.140 32.847 18.253 -REMARK 59 K HA 3.510 32.847 18.253 -REMARK 59 K CB 31.340 32.847 18.253 -REMARK 59 K CG 25.620 32.847 18.253 -REMARK 60 Q N 116.280 30.737 18.253 -REMARK 60 Q HN 7.760 30.737 18.253 -REMARK 60 Q CA 56.540 30.737 18.253 -REMARK 60 Q HA 4.570 30.737 18.253 -REMARK 60 Q CB 32.470 30.737 18.253 -REMARK 60 Q CG 33.560 30.737 18.253 -REMARK 118 D N 124.830 39.317 18.253 -REMARK 118 D HN 8.720 39.317 18.253 -REMARK 118 D CA 53.500 39.317 18.253 -REMARK 118 D HA 4.830 39.317 18.253 -REMARK 118 D CB 42.410 39.317 18.253 -REMARK 119 N N 119.200 41.647 18.253 -REMARK 119 N HN 8.870 41.647 18.253 -REMARK 119 N CA 56.630 41.647 18.253 -REMARK 119 N HA 4.430 41.647 18.253 -REMARK 119 N CB 38.010 41.647 18.253 -REMARK 120 F N 117.920 38.837 18.253 -REMARK 120 F HN 8.340 38.837 18.253 -REMARK 120 F CA 59.490 38.837 18.253 -REMARK 120 F HA 4.670 38.837 18.253 -REMARK 120 F CB 38.700 38.837 18.253 -REMARK 121 A N 122.840 31.997 18.253 -REMARK 121 A HN 8.020 31.997 18.253 -REMARK 121 A CA 52.880 31.997 18.253 -REMARK 121 A HA 4.600 31.997 18.253 -REMARK 121 A CB 21.220 31.997 18.253 -REMARK 133 E N 121.350 33.600 18.253 -REMARK 133 E HN 8.180 33.600 18.253 -REMARK 133 E CA 56.290 33.600 18.253 -REMARK 133 E HA 4.140 33.600 18.253 -REMARK 133 E CB 29.150 33.600 18.253 -REMARK 133 E CG 36.320 33.600 18.253 -REMARK 134 H N 120.780 34.417 18.253 -REMARK 134 H HN 8.160 34.417 18.253 -REMARK 134 H CA 54.600 34.417 18.253 -REMARK 134 H HA 4.670 34.417 18.253 -REMARK 134 H CB 30.260 34.417 18.253 -REMARK 135 R CA 56.630 37.977 18.253 -REMARK 135 R HA 4.300 37.977 18.253 -REMARK 135 R CB 31.850 37.977 18.253 -REMARK 135 R CG 27.450 37.977 18.253 -REMARK 136 M N 126.180 40.297 18.253 -REMARK 136 M HN 9.240 40.297 18.253 -REMARK 136 M HA 4.040 40.297 18.253 -REMARK 137 P CA 63.640 39.577 18.253 -REMARK 137 P HA 4.350 39.577 18.253 -REMARK 137 P CB 32.440 39.577 18.253 -REMARK 137 P CG 27.970 39.577 18.253 -REMARK 138 Q N 124.010 38.777 18.253 -REMARK 138 Q HN 8.470 38.777 18.253 -REMARK 138 Q CA 57.920 38.777 18.253 -REMARK 138 Q HA 3.220 38.777 18.253 -REMARK 138 Q CB 28.230 38.777 18.253 -REMARK 138 Q CG 33.700 38.777 18.253 -REMARK 139 E N 117.460 36.023 18.253 -REMARK 139 E HN 8.870 36.023 18.253 -REMARK 139 E CA 58.360 36.023 18.253 -REMARK 139 E HA 3.820 36.023 18.253 -REMARK 139 E CB 28.600 36.023 18.253 -REMARK 139 E CG 36.100 36.023 18.253 -REMARK 140 K N 118.380 29.417 18.253 -REMARK 140 K HN 7.610 29.417 18.253 -REMARK 140 K CA 57.910 29.417 18.253 -REMARK 140 K HA 4.150 29.417 18.253 -REMARK 140 K CB 33.150 29.417 18.253 -REMARK 140 K CG 25.990 29.417 18.253 -REMARK 149 D N 124.310 31.513 18.253 -REMARK 149 D HN 8.220 31.513 18.253 -REMARK 149 D CA 54.620 31.513 18.253 -REMARK 149 D HA 4.480 31.513 18.253 -REMARK 149 D CB 41.280 31.513 18.253 -REMARK 150 G N 110.440 31.363 18.253 -REMARK 150 G HN 7.770 31.363 18.253 -REMARK 150 G CA 45.560 31.363 18.253 -REMARK 150 G HA2 3.880 31.363 18.253 -REMARK 150 G HA3 3.880 31.363 18.253 -REMARK 151 G N 108.740 34.387 18.253 -REMARK 151 G HN 8.010 34.387 18.253 -REMARK 151 G CA 44.640 34.387 18.253 -REMARK 151 G HA2 4.220 34.387 18.253 -REMARK 151 G HA3 3.600 34.387 18.253 -REMARK 152 T N 118.660 30.177 18.253 -REMARK 152 T HN 8.660 30.177 18.253 -REMARK 152 T CA 62.170 30.177 18.253 -REMARK 152 T HA 4.500 30.177 18.253 -REMARK 152 T CB 71.030 30.177 18.253 - -DATA SEQUENCE MKGLLDFDIL TNDGTHRNMK LLIDLKNIFS RQLPKMPKEY IVKLVFDRHH -DATA SEQUENCE ESMVILKNKQ KVIGGICFRQ YKPQRFAEVA FLAVTANEQV RGYGTRLMNK -DATA SEQUENCE FKDHMQKQNI EYLLTYADNF AIGYFKKQGF TKEHRMPQEK WKGYIKDYDG -DATA SEQUENCE GTLMECYIHP YVDYGN -DATA SEQUENCE GTLMECYIHP YVDYGN - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 K CA 56.840 - 2 K HA 4.440 - 2 K CB 32.920 - 2 K CG 24.600 - 3 G N 111.850 - 3 G HN 8.640 - 3 G CA 45.360 - 3 G HA2 4.010 - 3 G HA3 4.010 - 4 L N 122.840 - 4 L HN 8.170 - 4 L CA 55.550 - 4 L HA 4.440 - 4 L CB 42.890 - 4 L CG 27.290 - 5 L N 122.770 - 5 L HN 8.020 - 5 L CA 53.880 - 5 L HA 4.830 - 5 L CB 44.430 - 5 L CG 27.120 - 6 D N 122.290 - 6 D HN 8.270 - 6 D CA 53.230 - 6 D HA 4.920 - 6 D CB 45.330 - 7 F N 119.150 - 7 F HN 8.650 - 7 F CA 56.320 - 7 F HA 5.690 - 7 F CB 41.930 - 8 D N 121.310 - 8 D HN 8.240 - 8 D CA 52.850 - 8 D HA 5.030 - 8 D CB 45.180 - 9 I N 122.570 - 9 I HN 8.800 - 9 I CA 60.830 - 9 I HA 4.940 - 9 I CB 39.120 - 10 L N 127.680 - 10 L HN 9.490 - 10 L CA 53.490 - 10 L HA 4.710 - 10 L CB 45.150 - 10 L CG 27.490 - 11 T N 111.660 - 11 T HN 7.130 - 11 T CA 60.260 - 11 T HA 4.560 - 11 T CB 71.050 - 12 N N 122.540 - 12 N HN 9.150 - 12 N CA 52.650 - 12 N HA 4.790 - 12 N CB 36.920 - 13 D N 126.960 - 13 D HN 8.310 - 13 D CA 52.660 - 13 D HA 4.620 - 13 D CB 41.140 - 14 G N 109.330 - 14 G HN 8.510 - 14 G CA 45.560 - 14 G HA2 4.340 - 14 G HA3 3.850 - 15 T N 114.170 - 15 T HN 8.330 - 15 T CA 61.990 - 15 T HA 4.460 - 16 H N 123.740 - 16 H HN 9.030 - 16 H CA 59.770 - 16 H HA 4.330 - 16 H CB 29.860 - 17 R N 120.120 - 17 R HN 8.710 - 17 R CA 59.530 - 17 R HA 4.010 - 17 R CB 29.890 - 17 R CG 27.130 - 18 N N 116.690 - 18 N HN 7.260 - 18 N CA 56.080 - 18 N HA 4.450 - 18 N CB 37.250 - 19 M N 118.910 - 19 M HN 8.010 - 19 M CA 58.720 - 19 M HA 4.300 - 19 M CB 31.750 - 19 M CG 32.100 - 20 K N 118.640 - 20 K HN 7.980 - 20 K CA 60.140 - 20 K HA 3.910 - 20 K CB 32.410 - 20 K CG 25.040 - 21 L N 118.600 - 21 L HN 7.740 - 21 L CA 57.740 - 21 L HA 4.180 - 21 L CB 42.580 - 21 L CG 27.310 - 22 L N 120.190 - 22 L HN 8.380 - 22 L CA 57.920 - 22 L HA 3.840 - 22 L CB 42.030 - 22 L CG 26.940 - 23 I N 122.580 - 23 I HN 8.360 - 23 I CA 66.420 - 23 I HA 3.730 - 23 I CB 37.450 - 24 D N 120.970 - 24 D HN 7.630 - 24 D CA 57.730 - 24 D HA 4.440 - 24 D CB 39.800 - 25 L N 122.260 - 25 L HN 8.340 - 25 L CA 57.740 - 25 L HA 3.630 - 25 L CB 41.300 - 25 L CG 25.820 - 26 K N 121.470 - 26 K HN 9.010 - 26 K CA 59.950 - 26 K HA 3.710 - 26 K CB 29.290 - 26 K CG 23.930 - 27 N N 120.820 - 27 N HN 8.290 - 27 N CA 56.130 - 27 N HA 4.560 - 27 N CB 37.360 - 28 I N 123.800 - 28 I HN 7.500 - 28 I CA 65.410 - 28 I HA 3.930 - 28 I CB 38.140 - 29 F N 118.770 - 29 F HN 8.460 - 29 F CA 58.220 - 29 F HA 4.240 - 29 F CB 37.900 - 30 S N 112.280 - 30 S HN 8.550 - 30 S CA 61.430 - 30 S HA 4.100 - 30 S CB 63.470 - 31 R N 118.870 - 31 R HN 7.450 - 31 R CA 58.360 - 31 R HA 4.150 - 31 R CB 31.310 - 31 R CG 28.200 - 32 Q N 114.360 - 32 Q HN 8.240 - 32 Q CA 55.580 - 32 Q HA 4.380 - 32 Q CB 29.850 - 32 Q CG 34.480 - 33 L N 120.670 - 33 L HN 7.680 - 33 L CA 52.390 - 33 L HA 5.050 - 33 L CB 40.400 - 33 L CG 26.750 - 34 P CA 64.680 - 34 P HA 4.450 - 34 P CB 32.210 - 34 P CG 27.460 - 35 K N 118.070 - 35 K HN 8.570 - 35 K CA 56.650 - 35 K HA 4.310 - 35 K CB 32.070 - 35 K CG 25.620 - 36 M N 121.980 - 36 M HN 7.710 - 36 M CA 52.390 - 36 M HA 4.910 - 36 M CB 33.210 - 37 P CA 63.150 - 37 P HA 4.510 - 37 P CB 32.080 - 37 P CG 28.190 - 38 K N 128.010 - 38 K HN 8.920 - 38 K CA 60.170 - 38 K HA 3.860 - 38 K CB 32.020 - 38 K CG 25.210 - 39 E N 117.100 - 39 E HN 9.400 - 39 E CA 59.400 - 39 E HA 4.040 - 39 E CB 28.780 - 39 E CG 36.510 - 40 Y N 122.290 - 40 Y HN 7.270 - 40 Y CA 60.470 - 40 Y HA 4.390 - 40 Y CB 39.450 - 41 I N 117.900 - 41 I HN 7.200 - 41 I CA 64.780 - 41 I HA 3.570 - 41 I CB 38.370 - 42 V N 117.100 - 42 V HN 7.870 - 42 V CA 67.060 - 42 V HA 3.450 - 42 V CB 32.210 - 43 K N 118.860 - 43 K HN 7.570 - 43 K CA 59.070 - 43 K HA 3.930 - 43 K CB 32.440 - 43 K CG 25.060 - 44 L N 116.770 - 44 L HN 7.350 - 44 L CA 57.980 - 44 L HA 3.580 - 44 L CB 41.850 - 44 L CG 28.410 - 45 V N 116.080 - 45 V HN 8.300 - 45 V CA 66.180 - 45 V HA 3.520 - 45 V CB 31.920 - 46 F N 112.480 - 46 F HN 7.300 - 46 F CA 58.680 - 46 F HA 4.400 - 46 F CB 38.190 - 47 D N 123.340 - 47 D HN 7.210 - 47 D CA 55.010 - 47 D HA 4.670 - 47 D CB 43.330 - 48 R N 125.310 - 48 R HN 8.760 - 48 R CA 58.290 - 48 R HA 4.170 - 48 R CB 29.760 - 48 R CG 26.910 - 49 H N 116.010 - 49 H HN 8.030 - 49 H HA 4.720 - 50 H CA 56.450 - 50 H HA 4.800 - 50 H CB 31.180 - 51 E N 122.790 - 51 E HN 8.610 - 51 E CA 54.210 - 51 E HA 4.590 - 51 E CB 35.240 - 51 E CG 37.610 - 52 S N 114.250 - 52 S HN 8.770 - 52 S CA 58.050 - 52 S HA 6.070 - 52 S CB 67.090 - 53 M N 126.950 - 53 M HN 9.290 - 53 M CA 54.330 - 53 M HA 5.580 - 53 M CB 34.800 - 53 M CG 32.200 - 54 V N 120.180 - 54 V HN 9.180 - 54 V CA 58.940 - 54 V HA 5.310 - 54 V CB 35.060 - 55 I N 118.400 - 55 I HN 7.780 - 55 I CA 59.580 - 55 I HA 4.370 - 55 I CB 40.230 - 56 L N 127.670 - 56 L HN 8.830 - 56 L CA 52.890 - 56 L HA 5.040 - 56 L CB 45.140 - 56 L CG 27.120 - 57 K N 124.840 - 57 K HN 9.260 - 57 K CA 54.970 - 57 K HA 4.730 - 57 K CB 35.580 - 57 K CG 25.960 - 61 K N 121.250 - 61 K HN 7.880 - 61 K CA 54.800 - 61 K HA 4.640 - 61 K CB 34.460 - 61 K CG 24.700 - 62 V N 129.450 - 62 V HN 9.180 - 62 V CA 63.270 - 62 V HA 4.220 - 62 V CB 32.270 - 63 I N 119.170 - 63 I HN 8.560 - 63 I CA 60.580 - 63 I HA 4.630 - 63 I CB 39.610 - 64 G N 108.220 - 64 G HN 7.460 - 64 G CA 46.260 - 64 G HA2 4.360 - 64 G HA3 3.960 - 65 G N 105.830 - 65 G HN 8.970 - 65 G CA 47.910 - 65 G HA2 4.830 - 65 G HA3 4.280 - 66 I N 118.100 - 66 I HN 9.240 - 66 I CA 58.810 - 66 I HA 5.440 - 66 I CB 43.280 - 67 C N 129.500 - 67 C HN 8.960 - 67 C CA 57.580 - 67 C HA 5.780 - 67 C CB 29.700 - 68 F N 129.340 - 68 F HN 10.020 - 68 F CA 55.730 - 68 F HA 5.850 - 68 F CB 44.010 - 69 R N 120.610 - 69 R HN 8.910 - 69 R CA 55.640 - 69 R HA 4.750 - 69 R CB 33.380 - 69 R CG 26.610 - 70 Q N 126.740 - 70 Q HN 9.730 - 70 Q CA 56.450 - 70 Q HA 4.500 - 70 Q CB 32.100 - 70 Q CG 35.050 - 71 Y N 127.260 - 71 Y HN 8.920 - 71 Y CA 56.580 - 71 Y HA 4.480 - 71 Y CB 35.950 - 72 K N 121.620 - 72 K HN 8.640 - 72 K CA 62.680 - 72 K HA 3.930 - 72 K CB 30.260 - 72 K CG 26.380 - 73 P CA 66.000 - 73 P HA 4.400 - 73 P CB 30.610 - 73 P CG 28.390 - 74 Q N 114.720 - 74 Q HN 7.120 - 74 Q CA 57.620 - 74 Q HA 4.280 - 74 Q CB 29.100 - 74 Q CG 34.650 - 75 R N 113.760 - 75 R HN 8.220 - 75 R CA 57.550 - 75 R HA 3.860 - 75 R CB 28.410 - 75 R CG 27.430 - 76 F N 115.370 - 76 F HN 7.870 - 76 F CA 56.280 - 76 F HA 6.220 - 76 F CB 43.490 - 77 A N 120.790 - 77 A HN 8.790 - 77 A CA 50.740 - 77 A HA 5.410 - 77 A CB 23.760 - 78 E N 123.360 - 78 E HN 9.350 - 78 E CA 54.120 - 78 E HA 5.400 - 78 E CB 30.400 - 78 E CG 35.980 - 79 V N 127.350 - 79 V HN 9.250 - 79 V CA 62.720 - 79 V HA 4.120 - 79 V CB 32.840 - 80 A N 134.840 - 80 A HN 9.220 - 80 A CA 54.340 - 80 A HA 4.220 - 80 A CB 18.790 - 81 F N 109.800 - 81 F HN 6.910 - 81 F CA 54.130 - 81 F HA 4.930 - 81 F CB 42.390 - 82 L N 122.520 - 82 L HN 7.870 - 82 L CA 55.480 - 82 L HA 5.480 - 82 L CB 45.910 - 82 L CG 27.860 - 83 A N 123.260 - 83 A HN 8.720 - 83 A CA 52.230 - 83 A HA 5.000 - 83 A CB 23.960 - 84 V N 122.010 - 84 V HN 9.270 - 84 V CA 61.240 - 84 V HA 4.510 - 84 V CB 36.320 - 85 T N 120.770 - 85 T HN 8.550 - 85 T CA 62.800 - 85 T HA 4.310 - 85 T CB 69.570 - 86 A N 128.980 - 86 A HN 7.560 - 86 A CA 56.810 - 86 A HA 3.860 - 86 A CB 19.540 - 87 N N 113.700 - 87 N HN 8.790 - 87 N CA 54.840 - 87 N HA 4.590 - 87 N CB 37.630 - 88 E N 117.340 - 88 E HN 7.930 - 88 E CA 54.580 - 88 E HA 4.930 - 88 E CB 29.300 - 88 E CG 33.330 - 89 Q N 118.940 - 89 Q HN 6.870 - 89 Q CA 56.910 - 89 Q HA 4.140 - 89 Q CB 29.800 - 89 Q CG 34.920 - 90 V N 117.580 - 90 V HN 9.840 - 90 V CA 63.020 - 90 V HA 3.970 - 90 V CB 30.440 - 91 R N 119.080 - 91 R HN 9.620 - 91 R CA 54.790 - 91 R HA 4.390 - 91 R CB 30.810 - 91 R CG 27.090 - 92 G N 112.020 - 92 G HN 9.020 - 92 G CA 45.590 - 92 G HA2 4.230 - 92 G HA3 4.110 - 93 Y N 123.800 - 93 Y HN 9.250 - 93 Y CA 59.400 - 93 Y HA 4.480 - 93 Y CB 36.130 - 94 G N 113.190 - 94 G HN 10.090 - 94 G CA 47.430 - 94 G HA2 3.990 - 94 G HA3 3.480 - 95 T N 122.200 - 95 T HN 8.240 - 95 T CA 67.400 - 95 T HA 3.940 - 95 T CB 68.990 - 96 R N 122.320 - 96 R HN 8.090 - 96 R CA 60.000 - 96 R HA 4.160 - 96 R CB 30.740 - 96 R CG 27.660 - 97 L N 121.000 - 97 L HN 8.930 - 97 L CA 58.190 - 97 L HA 4.140 - 97 L CB 42.010 - 97 L CG 27.490 - 98 M N 118.900 - 98 M HN 8.180 - 98 M CA 57.280 - 98 M HA 4.520 - 98 M CB 30.260 - 98 M CG 33.330 - 99 N N 119.780 - 99 N HN 8.550 - 99 N CA 56.450 - 99 N HA 4.490 - 99 N CB 37.440 - 100 K N 122.600 - 100 K HN 8.160 - 100 K CA 57.740 - 100 K HA 3.950 - 100 K CB 31.510 - 100 K CG 23.760 - 101 F N 123.390 - 101 F HN 8.920 - 101 F CA 61.600 - 101 F HA 4.100 - 101 F CB 38.910 - 102 K N 121.020 - 102 K HN 8.590 - 102 K CA 61.240 - 102 K HA 3.050 - 102 K CB 32.000 - 103 D N 118.690 - 103 D HN 7.770 - 103 D CA 57.890 - 103 D HA 4.270 - 103 D CB 42.140 - 104 H N 119.570 - 104 H HN 7.980 - 104 H CA 59.950 - 104 H HA 4.220 - 104 H CB 31.250 - 105 M N 117.360 - 105 M HN 8.270 - 105 M CA 57.220 - 105 M HA 3.710 - 105 M CB 28.800 - 105 M CG 32.520 - 106 Q N 122.620 - 106 Q HN 8.510 - 106 Q CA 59.540 - 106 Q HA 3.810 - 106 Q CB 30.810 - 106 Q CG 35.390 - 107 K N 121.260 - 107 K HN 7.870 - 107 K CA 58.910 - 107 K HA 4.030 - 107 K CB 32.240 - 107 K CG 26.880 - 108 Q N 118.070 - 108 Q HN 7.490 - 108 Q CA 54.280 - 108 Q HA 4.170 - 108 Q CB 28.970 - 108 Q CG 33.180 - 109 N N 114.010 - 109 N HN 7.810 - 109 N CA 54.700 - 109 N HA 4.260 - 109 N CB 37.400 - 110 I N 120.710 - 110 I HN 7.710 - 110 I CA 59.440 - 110 I HA 3.570 - 110 I CB 35.740 - 111 E N 126.170 - 111 E HN 7.910 - 111 E CA 57.000 - 111 E HA 4.220 - 111 E CB 33.760 - 111 E CG 37.250 - 112 Y N 113.780 - 112 Y HN 7.400 - 112 Y CA 56.750 - 112 Y HA 5.540 - 112 Y CB 44.290 - 113 L N 118.400 - 113 L HN 9.040 - 113 L CA 52.100 - 113 L HA 5.560 - 113 L CB 44.310 - 113 L CG 26.940 - 114 L N 121.480 - 114 L HN 8.880 - 114 L CA 53.400 - 114 L HA 5.570 - 114 L CB 46.580 - 114 L CG 27.680 - 115 T N 115.910 - 115 T HN 8.450 - 115 T CA 61.490 - 115 T HA 4.530 - 115 T CB 71.070 - 116 Y N 128.220 - 116 Y HN 8.690 - 116 Y CA 58.280 - 116 Y HA 4.600 - 116 Y CB 38.780 - 117 A N 127.520 - 117 A HN 8.560 - 117 A CA 50.970 - 117 A HA 4.580 - 117 A CB 22.290 - 122 I N 120.660 - 122 I HN 7.640 - 122 I CA 66.510 - 122 I HA 3.690 - 122 I CB 38.740 - 123 G N 106.800 - 123 G HN 8.730 - 123 G CA 47.450 - 123 G HA2 4.140 - 123 G HA3 3.830 - 124 Y N 123.120 - 124 Y HN 7.510 - 124 Y CA 61.620 - 124 Y HA 3.560 - 124 Y CB 37.260 - 125 F N 117.360 - 125 F HN 7.630 - 125 F CA 63.540 - 125 F HA 3.610 - 125 F CB 37.190 - 126 K N 122.840 - 126 K HN 8.920 - 126 K CA 59.840 - 126 K HA 4.720 - 126 K CB 32.260 - 126 K CG 25.790 - 127 K N 122.250 - 127 K HN 7.410 - 127 K CA 59.080 - 127 K HA 4.120 - 127 K CB 32.060 - 127 K CG 25.610 - 128 Q N 114.430 - 128 Q HN 7.240 - 128 Q CA 52.940 - 128 Q HA 4.560 - 128 Q CB 27.060 - 128 Q CG 31.240 - 129 G N 107.470 - 129 G HN 7.820 - 129 G CA 45.970 - 129 G HA2 4.380 - 129 G HA3 3.850 - 130 F N 120.280 - 130 F HN 8.430 - 130 F CA 57.000 - 130 F HA 5.040 - 130 F CB 40.060 - 131 T N 112.930 - 131 T HN 9.530 - 131 T CA 59.400 - 131 T HA 4.930 - 131 T CB 71.080 - 132 K N 123.250 - 132 K HN 8.830 - 132 K CA 57.620 - 132 K HA 4.500 - 132 K CB 32.800 - 132 K CG 25.200 - 141 W N 112.070 - 141 W HN 6.700 - 141 W CA 56.210 - 141 W HA 4.720 - 141 W CB 30.820 - 142 K N 125.950 - 142 K HN 7.450 - 142 K CA 58.980 - 142 K HA 3.910 - 142 K CB 31.700 - 142 K CG 24.470 - 143 G N 112.460 - 143 G HN 8.830 - 143 G CA 45.210 - 143 G HA2 3.890 - 143 G HA3 3.680 - 144 Y N 119.700 - 144 Y HN 8.020 - 144 Y CA 59.750 - 144 Y HA 4.480 - 144 Y CB 39.810 - 145 I N 117.310 - 145 I HN 7.330 - 145 I CA 59.950 - 145 I HA 4.500 - 145 I CB 39.590 - 146 K N 126.670 - 146 K HN 8.640 - 146 K CA 55.920 - 146 K HA 4.360 - 146 K CB 33.500 - 146 K CG 24.610 - 147 D N 123.260 - 147 D HN 8.330 - 147 D CA 54.450 - 147 D HA 4.240 - 147 D CB 41.300 - 148 Y N 122.320 - 148 Y HN 7.390 - 148 Y CA 57.620 - 148 Y HA 4.450 - 148 Y CB 39.650 - 153 L N 131.660 - 153 L HN 8.900 - 153 L CA 55.340 - 153 L HA 4.120 - 153 L CB 40.920 - 153 L CG 26.570 - 154 M N 127.710 - 154 M HN 9.240 - 154 M CA 54.160 - 154 M HA 5.090 - 154 M CB 38.000 - 154 M CG 32.810 - 155 E N 121.290 - 155 E HN 8.950 - 155 E CA 54.050 - 155 E HA 5.650 - 155 E CB 36.340 - 155 E CG 37.830 - 156 C N 126.240 - 156 C HN 9.120 - 156 C CA 57.230 - 156 C HA 4.670 - 156 C CB 28.030 - 157 Y N 132.190 - 157 Y HN 8.800 - 157 Y CA 56.670 - 157 Y HA 4.720 - 157 Y CB 39.450 - 158 I N 131.630 - 158 I HN 8.160 - 158 I CA 58.430 - 158 I HA 3.740 - 158 I CB 35.980 - 160 P CA 64.180 - 160 P HA 4.170 - 160 P CB 32.060 - 160 P CG 27.090 - 161 Y N 117.420 - 161 Y HN 9.000 - 161 Y CA 57.140 - 161 Y HA 4.790 - 161 Y CB 38.900 - 162 V N 123.070 - 162 V HN 6.890 - 162 V CA 62.040 - 162 V HA 3.710 - 162 V CB 33.890 - 163 D N 125.080 - 163 D HN 8.120 - 163 D CA 52.980 - 163 D HA 4.750 - 163 D CB 40.730 - 164 Y N 127.390 - 164 Y HN 9.400 - 164 Y CA 59.970 - 164 Y HA 4.350 - 164 Y CB 38.910 - 165 G N 108.520 - 165 G HN 8.380 - 165 G CA 45.690 - 165 G HA2 3.840 - 165 G HA3 3.840 - 166 N N 124.660 - 166 N HN 7.700 - 166 N CA 54.890 - 166 N HA 4.490 - 166 N CB 40.770 - -S2 -2 0.372817245107 K -3 0.441602825828 G -4 0.568069013515 L -5 0.745760736132 L -6 0.835627601011 D -7 0.878139778934 F -8 0.867853354998 D -9 0.861049872598 I -10 0.828465278721 L -11 0.795765609803 T -12 0.744262158187 N -13 0.709147358279 D -14 0.721473470963 G -15 0.772305356355 T -16 0.849410346275 H -17 0.876289631015 R -18 0.884602264764 N -19 0.87409655925 M -20 0.874078207987 K -21 0.87325274982 L -22 0.886263340447 L -23 0.898931893632 I -24 0.908954703294 D -25 0.900877710063 L -26 0.892067818699 K -27 0.869218479832 N -28 0.861882331312 I -29 0.844647787143 F -30 0.832193156612 S -31 0.811922934811 R -32 0.789441395695 Q -33 0.765767242707 L -34 0.720462342343 P -35 0.678999078968 K -36 0.703066780898 M -37 0.765277315935 P -38 0.858180355321 K -39 0.877839539323 E -40 0.889332088255 Y -41 0.900937924993 I -42 0.913239927051 V -43 0.91620419385 K -44 0.910929299078 L -45 0.895313430562 V -46 0.867565084906 F -47 0.832752332748 D -48 0.785875038601 R -49 0.761029468067 H -50 0.780519945284 H -51 0.837291333518 E -52 0.904112737091 S -53 0.924050699325 M -54 0.926307757193 V -55 0.906640793414 I -56 0.894530247599 L -57 0.877711119887 K -61 0.816125341593 K -62 0.805676224063 V -63 0.820624335254 I -64 0.847874386686 G -65 0.889229007521 G -66 0.920510190344 I -67 0.930216768536 C -68 0.923457967805 F -69 0.88342860011 R -70 0.877444966999 Q -71 0.878145643388 Y -72 0.904622567186 K -73 0.881077196193 P -74 0.881022106926 Q -75 0.890234745534 R -76 0.927060899875 F -77 0.92869662883 A -78 0.902599890047 E -79 0.878417550285 V -80 0.876162396026 A -81 0.894126616493 F -82 0.901496006892 L -83 0.880523959199 A -84 0.863332807866 V -85 0.84585606279 T -86 0.854652702678 A -87 0.839486617575 N -88 0.827840740863 E -89 0.795678531416 Q -90 0.782900889747 V -91 0.778615585709 R -92 0.79186255531 G -93 0.828905296343 Y -94 0.867993202909 G -95 0.900583906148 T -96 0.877026910324 R -97 0.851474124933 L -98 0.81777252388 M -99 0.827210657991 N -100 0.852332812632 K -101 0.89924472848 F -102 0.926660596361 K -103 0.93103021799 D -104 0.923406162059 H -105 0.907280798544 M -106 0.886804042141 Q -107 0.864739991785 K -108 0.855883212475 Q -109 0.85160709816 N -110 0.866999460669 I -111 0.887097595819 E -112 0.920274515477 Y -113 0.930772670622 L -114 0.901301817867 L -115 0.82327694429 T -116 0.780453688203 Y -117 0.778320231257 A -122 0.905346823907 I -123 0.907676336959 G -124 0.921439638249 Y -125 0.926975686528 F -126 0.914181835996 K -127 0.884340846528 K -128 0.854866138972 Q -129 0.830216859141 G -130 0.819484110401 F -131 0.81292691555 T -132 0.77025793486 K -141 0.837730220057 W -142 0.798949624073 K -143 0.76819227581 G -144 0.748075975998 Y -145 0.772570144862 I -146 0.771913449176 K -147 0.777742975586 D -148 0.721052198472 Y -153 0.838976033604 L -154 0.887331765963 M -155 0.90212593178 E -156 0.889628163224 C -157 0.879509635925 Y -158 0.868209827286 I -160 0.804319829772 P -161 0.760553747717 Y -162 0.744871986222 V -163 0.708963892863 D -164 0.72015833167 Y -165 0.710379572584 G -166 0.738843569488 N - -pH -6.50 diff --git a/train_model/shifts/4323.tab b/train_model/shifts/4323.tab deleted file mode 100644 index d5e6fb0..0000000 --- a/train_model/shifts/4323.tab +++ /dev/null @@ -1,999 +0,0 @@ -REMARK 3 G N 110.794 73.773 42.819 -REMARK 3 G HN 8.304 73.773 42.819 -REMARK 3 G CA 44.393 73.773 42.819 -REMARK 4 P CA 62.615 73.840 42.819 -REMARK 4 P CB 31.831 73.840 42.819 -REMARK 4 P C 176.190 73.840 42.819 -REMARK 5 N N 120.176 73.443 42.819 -REMARK 5 N HN 8.754 73.443 42.819 -REMARK 5 N CA 52.267 73.443 42.819 -REMARK 5 N CB 37.446 73.443 42.819 -REMARK 5 N C 175.808 73.443 42.819 -REMARK 6 L N 123.788 74.820 42.819 -REMARK 6 L HN 8.468 74.820 42.819 -REMARK 6 L CA 57.926 74.820 42.819 -REMARK 6 L CB 40.460 74.820 42.819 -REMARK 6 L C 179.163 74.820 42.819 -REMARK 7 T N 116.738 77.173 42.819 -REMARK 7 T HN 8.177 77.173 42.819 -REMARK 7 T CA 66.550 77.173 42.819 -REMARK 7 T CB 68.149 77.173 42.819 -REMARK 7 T C 176.795 77.173 42.819 -REMARK 8 E N 123.182 77.093 42.819 -REMARK 8 E HN 7.635 77.093 42.819 -REMARK 8 E CA 58.923 77.093 42.819 -REMARK 8 E CB 29.178 77.093 42.819 -REMARK 8 E C 179.534 77.093 42.819 -REMARK 9 I N 120.637 74.497 42.819 -REMARK 9 I HN 8.393 74.497 42.819 -REMARK 9 I CA 65.129 74.497 42.819 -REMARK 9 I CB 37.792 74.497 42.819 -REMARK 9 I C 177.761 74.497 42.819 -REMARK 10 S N 114.942 73.047 42.819 -REMARK 10 S HN 8.221 73.047 42.819 -REMARK 10 S CA 62.485 73.047 42.819 -REMARK 10 S C 176.067 73.047 42.819 -REMARK 11 K N 122.179 71.130 42.819 -REMARK 11 K HN 7.294 71.130 42.819 -REMARK 11 K CA 59.092 71.130 42.819 -REMARK 11 K CB 31.650 71.130 42.819 -REMARK 11 K C 177.832 71.130 42.819 -REMARK 82 E N 128.174 69.417 42.819 -REMARK 82 E HN 9.000 69.417 42.819 -REMARK 82 E CA 59.667 69.417 42.819 -REMARK 82 E CB 29.096 69.417 42.819 -REMARK 82 E C 178.688 69.417 42.819 -REMARK 158 S N 118.189 69.553 42.819 -REMARK 158 S HN 7.779 69.553 42.819 -REMARK 158 S CA 62.619 69.553 42.819 -REMARK 158 S C 174.994 69.553 42.819 -REMARK 159 V N 119.724 72.150 42.819 -REMARK 159 V HN 7.913 72.150 42.819 -REMARK 159 V CA 65.736 72.150 42.819 -REMARK 159 V CB 31.233 72.150 42.819 -REMARK 159 V C 179.522 72.150 42.819 -REMARK 160 K N 121.618 76.673 42.819 -REMARK 160 K HN 8.163 76.673 42.819 -REMARK 160 K CA 58.923 76.673 42.819 -REMARK 160 K CB 31.832 76.673 42.819 -REMARK 160 K C 178.146 76.673 42.819 -REMARK 161 E N 118.165 78.200 42.819 -REMARK 161 E HN 7.390 78.200 42.819 -REMARK 161 E CA 58.975 78.200 42.819 -REMARK 161 E CB 29.339 78.200 42.819 -REMARK 161 E C 177.667 78.200 42.819 -REMARK 162 L N 114.893 79.550 42.819 -REMARK 162 L HN 7.645 79.550 42.819 -REMARK 162 L CA 56.848 79.550 42.819 -REMARK 162 L CB 41.988 79.550 42.819 -REMARK 162 L C 176.924 79.550 42.819 -REMARK 163 T N 104.188 82.987 42.819 -REMARK 163 T HN 7.318 82.987 42.819 -REMARK 163 T CA 60.751 82.987 42.819 -REMARK 163 T CB 69.547 82.987 42.819 -REMARK 163 T C 174.634 82.987 42.819 -REMARK 164 S N 119.168 86.973 42.819 -REMARK 164 S HN 7.718 86.973 42.819 -REMARK 164 S CA 56.680 86.973 42.819 -REMARK 164 S CB 63.262 86.973 42.819 -REMARK 164 S C 172.272 86.973 42.819 - -DATA SEQUENCE MKGPNLTEIS KKITDSNAVL LAVKEVEALL SSIDEIAAKA IGKKIHQNNG -DATA SEQUENCE LDTENNHNGS LLAGAYAIST LIKQKLDGLK NEGLKEKIDA AKKCSETFTN -DATA SEQUENCE KLKEKHTDLG KEGVTDADAK EAILKTNGTK TKGAEELGKL FESVEVLSKA -DATA SEQUENCE AKEMLANSVK ELTSPVVAES PKKP - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 12 K N 119.735 - 12 K HN 7.920 - 12 K CA 59.907 - 12 K CB 32.060 - 12 K C 181.065 - 13 I N 121.704 - 13 I HN 8.697 - 13 I CA 65.950 - 13 I CB 38.190 - 13 I C 177.501 - 14 T N 116.204 - 14 T HN 8.362 - 14 T CA 67.098 - 14 T CB 68.243 - 14 T C 177.991 - 15 D N 124.200 - 15 D HN 9.029 - 15 D CA 57.415 - 15 D CB 39.930 - 15 D C 179.340 - 16 S N 116.700 - 16 S HN 8.375 - 16 S CA 62.244 - 16 S C 177.048 - 17 N N 122.689 - 17 N HN 8.840 - 17 N CA 56.952 - 17 N CB 38.897 - 17 N C 175.921 - 18 A N 120.688 - 18 A HN 7.834 - 18 A CA 55.557 - 18 A CB 17.720 - 18 A C 181.260 - 19 V N 118.689 - 19 V HN 7.535 - 19 V CA 65.829 - 19 V CB 31.663 - 19 V C 177.033 - 20 L N 121.192 - 20 L HN 7.960 - 20 L CA 58.077 - 20 L CB 41.514 - 20 L C 178.580 - 21 L N 118.741 - 21 L HN 8.629 - 21 L CA 58.030 - 21 L CB 41.879 - 21 L C 178.484 - 22 A N 121.096 - 22 A HN 7.342 - 22 A CA 54.616 - 22 A CB 18.693 - 22 A C 181.401 - 23 V N 119.679 - 23 V HN 8.429 - 23 V CA 66.863 - 23 V CB 31.420 - 23 V C 177.608 - 24 K N 122.124 - 24 K HN 8.906 - 24 K CA 56.912 - 24 K CB 30.296 - 24 K C 177.874 - 25 E N 118.189 - 25 E HN 7.779 - 25 E CA 59.677 - 25 E CB 29.791 - 25 E C 177.509 - 26 V N 117.689 - 26 V HN 7.141 - 26 V CA 67.445 - 26 V CB 31.177 - 26 V C 177.489 - 27 E N 120.186 - 27 E HN 8.643 - 27 E CA 60.071 - 27 E CB 30.400 - 27 E C 179.056 - 28 A N 122.273 - 28 A HN 8.680 - 28 A CA 54.238 - 28 A CB 20.062 - 28 A C 180.746 - 29 L N 120.640 - 29 L HN 8.269 - 29 L CA 58.030 - 29 L CB 41.940 - 29 L C 180.908 - 30 L N 121.738 - 30 L HN 8.255 - 30 L CA 58.316 - 30 L CB 40.420 - 30 L C 179.319 - 31 S N 117.221 - 31 S HN 8.486 - 31 S CA 61.871 - 31 S C 176.808 - 32 S N 121.183 - 32 S HN 8.153 - 32 S CA 62.807 - 32 S C 175.568 - 33 I N 122.697 - 33 I HN 7.305 - 33 I CA 65.883 - 33 I CB 37.521 - 33 I C 177.195 - 34 D N 118.936 - 34 D HN 7.948 - 34 D CA 57.191 - 34 D CB 40.903 - 34 D C 178.557 - 35 E N 120.168 - 35 E HN 8.409 - 35 E CA 59.005 - 35 E CB 29.062 - 35 E C 179.473 - 36 I N 114.177 - 36 I HN 8.174 - 36 I CA 65.614 - 36 I CB 36.487 - 36 I C 178.067 - 37 A N 123.255 - 37 A HN 8.416 - 37 A CA 53.891 - 37 A CB 20.639 - 37 A C 178.000 - 38 A N 116.163 - 38 A HN 8.136 - 38 A CA 53.857 - 38 A CB 19.058 - 38 A C 180.025 - 39 K N 111.539 - 39 K HN 8.148 - 39 K CA 55.351 - 39 K CB 34.494 - 39 K C 176.958 - 40 A N 117.184 - 40 A HN 8.003 - 40 A CA 52.050 - 40 A CB 20.274 - 40 A C 176.077 - 41 I N 118.726 - 41 I HN 6.617 - 41 I CA 63.635 - 41 I CB 37.703 - 41 I C 178.356 - 42 G N 119.187 - 42 G HN 9.744 - 42 G CA 47.098 - 42 G C 176.397 - 43 K N 118.693 - 43 K HN 7.853 - 43 K CA 53.376 - 43 K CB 37.411 - 43 K C 175.037 - 44 K N 114.712 - 44 K HN 8.930 - 44 K CA 53.417 - 44 K CB 36.378 - 44 K C 174.505 - 45 I N 122.295 - 45 I HN 8.645 - 45 I CA 62.951 - 45 I CB 38.676 - 45 I C 173.945 - 46 H N 126.328 - 46 H HN 7.789 - 46 H CA 55.748 - 46 H CB 35.780 - 46 H C 174.573 - 47 Q N 124.266 - 47 Q HN 7.957 - 47 Q CA 58.417 - 47 Q CB 28.150 - 47 Q C 174.743 - 48 N N 113.714 - 48 N HN 8.290 - 48 N CA 54.136 - 48 N CB 40.599 - 48 N C 176.533 - 49 N N 119.726 - 49 N HN 10.010 - 49 N CA 53.160 - 49 N CB 38.471 - 49 N C 176.164 - 50 G N 112.791 - 50 G HN 7.787 - 50 G CA 47.047 - 50 G C 172.569 - 51 L N 118.698 - 51 L HN 7.213 - 51 L CA 52.975 - 51 L CB 46.075 - 51 L C 176.062 - 52 D N 121.670 - 52 D HN 9.214 - 52 D CA 51.769 - 52 D CB 45.647 - 52 D C 175.027 - 53 T N 118.124 - 53 T HN 8.667 - 53 T CA 65.105 - 53 T CB 69.801 - 53 T C 174.323 - 54 E N 128.828 - 54 E HN 8.620 - 54 E CA 56.311 - 54 E CB 29.427 - 54 E C 173.608 - 55 N N 123.249 - 55 N HN 8.693 - 55 N CA 56.464 - 55 N CB 41.086 - 55 N C 176.174 - 56 N N 113.173 - 56 N HN 9.934 - 56 N CA 54.421 - 56 N CB 34.761 - 56 N C 173.539 - 57 H N 117.299 - 57 H HN 8.715 - 57 H CA 54.812 - 57 H CB 28.923 - 57 H C 177.290 - 58 N N 113.710 - 58 N HN 8.385 - 58 N CA 55.664 - 58 N CB 40.660 - 58 N C 175.291 - 59 G N 112.189 - 59 G HN 8.922 - 59 G CA 49.251 - 59 G C 177.855 - 60 S N 121.649 - 60 S HN 10.187 - 60 S CA 61.118 - 60 S CB 62.553 - 60 S C 177.334 - 61 L N 126.941 - 61 L HN 7.880 - 61 L CA 58.695 - 61 L CB 42.122 - 61 L C 178.640 - 62 L N 121.189 - 62 L HN 8.268 - 62 L CA 55.670 - 62 L CB 39.811 - 62 L C 179.033 - 63 A N 123.678 - 63 A HN 8.456 - 63 A CA 55.280 - 63 A CB 17.781 - 63 A C 179.764 - 64 G N 106.736 - 64 G HN 8.505 - 64 G CA 46.749 - 64 G C 174.497 - 65 A N 124.183 - 65 A HN 8.805 - 65 A CA 55.499 - 65 A CB 17.720 - 65 A C 179.174 - 66 Y N 120.186 - 66 Y HN 9.050 - 66 Y CA 62.236 - 66 Y CB 37.924 - 66 Y C 178.861 - 67 A N 124.280 - 67 A HN 8.771 - 67 A CA 54.943 - 67 A CB 17.720 - 67 A C 180.751 - 68 I N 120.173 - 68 I HN 8.678 - 68 I CA 66.011 - 68 I CB 37.703 - 68 I C 177.804 - 69 S N 118.283 - 69 S HN 8.679 - 69 S CA 62.385 - 69 S CB 61.701 - 69 S C 176.861 - 70 T N 117.693 - 70 T HN 7.981 - 70 T CA 65.268 - 70 T CB 68.190 - 70 T C 176.507 - 71 L N 128.684 - 71 L HN 7.638 - 71 L CA 57.613 - 71 L CB 41.530 - 71 L C 178.420 - 72 I N 119.642 - 72 I HN 8.380 - 72 I CA 66.598 - 72 I CB 38.068 - 72 I C 176.879 - 73 K N 119.532 - 73 K HN 7.132 - 73 K CA 59.691 - 73 K CB 31.732 - 73 K C 178.489 - 74 Q N 118.223 - 74 Q HN 7.783 - 74 Q CA 58.928 - 74 Q CB 28.697 - 74 Q C 179.879 - 75 K N 119.592 - 75 K HN 8.465 - 75 K CA 57.601 - 75 K CB 31.148 - 75 K C 180.827 - 76 L N 121.100 - 76 L HN 8.407 - 76 L CA 57.776 - 76 L CB 42.244 - 76 L C 179.005 - 77 D N 118.712 - 77 D HN 8.513 - 77 D CA 56.557 - 77 D CB 40.295 - 77 D C 177.763 - 78 G N 104.215 - 78 G HN 7.441 - 78 G CA 44.043 - 78 G C 173.475 - 79 L N 123.740 - 79 L HN 7.259 - 79 L CA 54.910 - 79 L CB 42.305 - 79 L C 175.142 - 80 K N 125.002 - 80 K HN 8.417 - 80 K CA 54.641 - 80 K CB 33.337 - 80 K C 175.658 - 81 N N 121.634 - 81 N HN 7.895 - 81 N CA 54.812 - 81 N CB 41.329 - 81 N C 174.198 - 83 G N 108.061 - 83 G HN 8.177 - 83 G CA 45.947 - 83 G C 175.781 - 84 L N 118.187 - 84 L HN 7.880 - 84 L CA 53.552 - 84 L CB 42.487 - 84 L C 177.349 - 85 K N 122.788 - 85 K HN 7.375 - 85 K CA 61.199 - 85 K CB 33.033 - 85 K C 177.142 - 86 E N 117.621 - 86 E HN 8.830 - 86 E CA 59.948 - 86 E CB 29.001 - 86 E C 179.897 - 87 K N 119.289 - 87 K HN 7.529 - 87 K CA 58.712 - 87 K CB 33.337 - 87 K C 180.037 - 88 I N 124.208 - 88 I HN 8.623 - 88 I CA 66.173 - 88 I CB 38.372 - 88 I C 177.692 - 89 D N 120.695 - 89 D HN 8.842 - 89 D CA 57.473 - 89 D CB 39.566 - 89 D C 179.233 - 90 A N 122.137 - 90 A HN 7.734 - 90 A CA 55.077 - 90 A CB 18.024 - 90 A C 180.201 - 91 A N 122.126 - 91 A HN 7.474 - 91 A CA 54.694 - 91 A CB 17.720 - 91 A C 179.536 - 92 K N 119.810 - 92 K HN 8.873 - 92 K CA 60.532 - 92 K CB 32.245 - 92 K C 179.245 - 93 K N 120.682 - 93 K HN 8.106 - 93 K CA 59.130 - 93 K CB 31.513 - 93 K C 180.183 - 94 C N 118.177 - 94 C HN 8.227 - 94 C CA 63.708 - 94 C CB 26.977 - 94 C C 178.243 - 95 S N 119.357 - 95 S HN 8.696 - 95 S CA 61.681 - 95 S CB 62.613 - 95 S C 176.292 - 96 E N 122.126 - 96 E HN 8.078 - 96 E CA 59.196 - 96 E CB 29.791 - 96 E C 178.325 - 97 T N 114.690 - 97 T HN 8.324 - 97 T CA 66.381 - 97 T CB 68.673 - 97 T C 176.958 - 98 F N 122.151 - 98 F HN 7.825 - 98 F CA 60.442 - 98 F CB 38.532 - 98 F C 174.987 - 99 T N 115.734 - 99 T HN 8.131 - 99 T CA 67.406 - 99 T CB 68.879 - 99 T C 176.295 - 100 N N 116.673 - 100 N HN 8.454 - 100 N CA 55.344 - 100 N CB 37.255 - 100 N C 178.014 - 101 K N 124.441 - 101 K HN 7.903 - 101 K CA 56.993 - 101 K CB 29.992 - 101 K C 177.063 - 102 L N 116.302 - 102 L HN 7.364 - 102 L CA 57.730 - 102 L CB 41.697 - 102 L C 178.683 - 103 K N 113.164 - 103 K HN 7.137 - 103 K CA 57.795 - 103 K CB 32.292 - 103 K C 179.739 - 104 E N 120.687 - 104 E HN 8.294 - 104 E CA 58.817 - 104 E CB 29.731 - 104 E C 179.269 - 105 K N 116.355 - 105 K HN 7.555 - 105 K CA 53.042 - 105 K CB 29.019 - 105 K C 177.321 - 106 H N 119.752 - 106 H HN 7.675 - 106 H CA 59.139 - 106 H CB 29.288 - 106 H C 176.070 - 107 T N 117.315 - 107 T HN 7.452 - 107 T CA 65.850 - 107 T CB 67.755 - 107 T C 174.996 - 108 D N 117.260 - 108 D HN 7.148 - 108 D CA 55.429 - 108 D CB 42.667 - 108 D C 176.743 - 109 L N 113.683 - 109 L HN 8.012 - 109 L CA 54.701 - 109 L CB 43.460 - 109 L C 176.144 - 110 G N 111.220 - 110 G HN 8.548 - 110 G CA 47.059 - 110 G C 173.133 - 111 K N 116.221 - 111 K HN 7.390 - 111 K CA 54.390 - 111 K CB 32.425 - 111 K C 174.859 - 112 E N 118.341 - 112 E HN 9.106 - 112 E CA 58.924 - 112 E CB 27.481 - 112 E C 179.945 - 113 G N 110.720 - 113 G HN 8.267 - 113 G CA 46.133 - 113 G C 174.603 - 114 V N 121.139 - 114 V HN 6.815 - 114 V CA 62.746 - 114 V CB 33.488 - 114 V C 178.374 - 115 T N 121.864 - 115 T HN 8.861 - 115 T CA 61.479 - 115 T CB 69.749 - 115 T C 174.812 - 116 D N 124.206 - 116 D HN 9.359 - 116 D CA 57.163 - 116 D CB 39.322 - 116 D C 177.909 - 117 A N 119.034 - 117 A HN 8.184 - 117 A CA 55.208 - 117 A CB 18.267 - 117 A C 180.272 - 118 D N 119.693 - 118 D HN 7.802 - 118 D CA 57.102 - 118 D CB 39.128 - 118 D C 177.496 - 119 A N 119.709 - 119 A HN 8.393 - 119 A CA 55.055 - 119 A CB 18.389 - 119 A C 180.062 - 120 K N 118.183 - 120 K HN 8.217 - 120 K CA 60.044 - 120 K CB 32.546 - 120 K C 177.887 - 121 E N 113.712 - 121 E HN 7.302 - 121 E CA 59.462 - 121 E CB 30.886 - 121 E C 176.217 - 122 A N 122.314 - 122 A HN 7.526 - 122 A CA 53.227 - 122 A CB 22.037 - 122 A C 177.331 - 123 I N 100.184 - 123 I HN 7.461 - 123 I CA 59.904 - 123 I CB 41.063 - 123 I C 173.038 - 124 L N 123.169 - 124 L HN 8.107 - 124 L CA 52.848 - 124 L CB 42.974 - 124 L C 176.009 - 125 K N 125.775 - 125 K HN 9.522 - 125 K CA 59.075 - 125 K CB 31.391 - 125 K C 175.125 - 126 T N 105.756 - 126 T HN 6.777 - 126 T CA 60.183 - 126 T CB 68.369 - 126 T C 174.916 - 127 N N 122.697 - 127 N HN 7.812 - 127 N CA 54.145 - 127 N CB 40.052 - 127 N C 175.689 - 128 G N 108.411 - 128 G HN 8.114 - 128 G CA 46.248 - 128 G C 174.318 - 129 T N 112.161 - 129 T HN 7.018 - 129 T CA 60.560 - 129 T CB 69.640 - 129 T C 175.351 - 130 K N 126.130 - 130 K HN 9.033 - 130 K CA 55.233 - 130 K CB 34.128 - 130 K C 177.847 - 131 T N 109.626 - 131 T HN 8.550 - 131 T CA 63.444 - 131 T CB 70.216 - 131 T C 175.564 - 132 K N 119.175 - 132 K HN 7.468 - 132 K CA 55.487 - 132 K CB 32.486 - 132 K C 172.287 - 133 G N 104.679 - 133 G HN 8.510 - 133 G CA 44.745 - 133 G C 177.095 - 134 A N 122.704 - 134 A HN 8.802 - 134 A CA 55.393 - 134 A CB 17.598 - 134 A C 180.448 - 135 E N 121.210 - 135 E HN 8.049 - 135 E CA 58.947 - 135 E CB 29.183 - 135 E C 178.557 - 136 E N 123.176 - 136 E HN 9.453 - 136 E CA 61.144 - 136 E CB 27.845 - 136 E C 180.546 - 137 L N 124.607 - 137 L HN 8.902 - 137 L CA 57.421 - 137 L CB 40.176 - 137 L C 178.795 - 138 G N 107.177 - 138 G HN 8.053 - 138 G CA 46.868 - 138 G C 176.691 - 139 K N 121.170 - 139 K HN 7.760 - 139 K CA 58.543 - 139 K CB 31.727 - 139 K C 179.629 - 140 L N 123.170 - 140 L HN 8.057 - 140 L CA 57.718 - 140 L CB 41.089 - 140 L C 178.332 - 141 F N 120.752 - 141 F HN 8.856 - 141 F CA 62.666 - 141 F CB 38.410 - 141 F C 178.329 - 142 E N 118.683 - 142 E HN 8.129 - 142 E CA 59.558 - 142 E CB 29.548 - 142 E C 178.855 - 143 S N 115.236 - 143 S HN 8.255 - 143 S CA 61.766 - 143 S CB 62.918 - 143 S C 178.241 - 144 V N 125.884 - 144 V HN 8.200 - 144 V CA 66.517 - 144 V CB 30.873 - 144 V C 176.614 - 145 E N 124.316 - 145 E HN 8.433 - 145 E CA 59.597 - 145 E CB 28.758 - 145 E C 179.367 - 146 V N 119.037 - 146 V HN 7.785 - 146 V CA 66.530 - 146 V CB 31.907 - 146 V C 179.043 - 147 L N 122.165 - 147 L HN 7.292 - 147 L CA 57.934 - 147 L CB 42.183 - 147 L C 176.888 - 148 S N 115.193 - 148 S HN 9.032 - 148 S CA 61.371 - 148 S CB 62.796 - 148 S C 177.045 - 149 K N 120.198 - 149 K HN 8.356 - 149 K CA 60.025 - 149 K CB 32.364 - 149 K C 179.194 - 150 A N 120.877 - 150 A HN 7.677 - 150 A CA 54.566 - 150 A CB 18.510 - 150 A C 180.539 - 151 A N 122.698 - 151 A HN 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K -44 0.905807478354 K -45 0.882667137054 I -46 0.864114506691 H -47 0.836997864699 Q -48 0.824941444249 N -49 0.829355507556 N -50 0.856898999983 G -51 0.881355523519 L -52 0.876946369315 D -53 0.862433860822 T -54 0.858194991102 E -55 0.867414498321 N -56 0.87380439651 N -57 0.877313140282 H -58 0.889500411797 N -59 0.907405180784 G -60 0.907996887566 S -61 0.883681378003 L -62 0.846362078422 L -63 0.835349933326 A -64 0.849058438656 G -65 0.883988558525 A -66 0.907312216989 Y -67 0.91486091886 A -68 0.91499069994 I -69 0.905873683722 S -70 0.897235000492 T -71 0.89182823234 L -72 0.900081470633 I -73 0.910519657402 K -74 0.910676809054 Q -75 0.899858540342 K -76 0.882964374341 L -77 0.872202926408 D -78 0.846954330314 G -79 0.831165267774 L -80 0.814383719672 K -81 0.812975834011 N -83 0.798988581433 G -84 0.825201895672 L -85 0.877545000552 K -86 0.910708660557 E -87 0.920821783154 K -88 0.923031176025 I -89 0.921604718383 D -90 0.913869612476 A -91 0.908112610217 A -92 0.911933377783 K -93 0.918023285325 K -94 0.91999127079 C -95 0.910890248118 S -96 0.902664024663 E -97 0.90172733411 T -98 0.900879664807 F -99 0.896781432381 T -100 0.880847006869 N -101 0.871735801036 K -102 0.877058031159 L -103 0.894075016649 K -104 0.907786504219 E -105 0.912395414608 K -106 0.912566088633 H -107 0.909970670457 T -108 0.897971002401 D -109 0.878336681996 L -110 0.875138402493 G -111 0.877719138402 K -112 0.882051443926 E -113 0.828879562121 G -114 0.822115368449 V -115 0.826130282075 T -116 0.888023312017 D -117 0.901575696101 A -118 0.906538434166 D -119 0.89465270217 A -120 0.881281219602 K -121 0.881417385609 E -122 0.879403089841 A -123 0.894249883227 I -124 0.88928024188 L -125 0.881013024101 K -126 0.828889732278 T -127 0.759522762982 N -128 0.722668642178 G -129 0.726941832438 T -130 0.783821371491 K -131 0.830967216351 T -132 0.874956054065 K -133 0.885178656716 G -134 0.905027638126 A -135 0.911173776601 E -136 0.920764920833 E -137 0.901921566713 L -138 0.887128035897 G -139 0.881900689188 K -140 0.892681475961 L -141 0.908716195174 F -142 0.911614077268 E -143 0.912616513628 S -144 0.907924499016 V -145 0.907512377123 E -146 0.903832502521 V -147 0.89928249799 L -148 0.899155490843 S -149 0.898464357751 K -150 0.900291008993 A -151 0.895690223837 A -152 0.900362644541 K -153 0.899969209529 E -154 0.905240568185 M -155 0.899894990666 L -156 0.899322067249 A -157 0.89336965562 N -165 0.241528974368 P -166 0.289858927251 V -167 0.369977828006 V -168 0.413905370614 A -169 0.430222386103 E -170 0.411343855604 S -171 0.365425908904 P -172 0.318968253506 K -173 0.294195172261 K - -pH -6.00 diff --git a/train_model/shifts/4326.tab b/train_model/shifts/4326.tab deleted file mode 100644 index 259ccd0..0000000 --- a/train_model/shifts/4326.tab +++ /dev/null @@ -1,590 +0,0 @@ -REMARK 10 T N 115.534 37.587 17.439 -REMARK 10 T HN 8.210 37.587 17.439 -REMARK 10 T CA 60.800 37.587 17.439 -REMARK 10 T HA 4.450 37.587 17.439 -REMARK 10 T CB 69.700 37.587 17.439 -REMARK 87 K N 125.334 28.760 17.439 -REMARK 87 K HN 8.010 28.760 17.439 - -DATA SEQUENCE MSKRKAPQET LNGGITDMLV ELANFEKNVS QAIHKYNAYR KAASVIAKYP -DATA SEQUENCE HKIKSGAEAK KLPGVGTKIA EKIDEFLATG KLRKLEK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 S CA 57.957 - 2 S HA 4.450 - 2 S CB 61.300 - 3 K CA 57.457 - 3 K HA 3.750 - 3 K CB 32.100 - 3 K CG 23.800 - 4 R CA 55.357 - 4 R HA 3.980 - 4 R CB 31.100 - 4 R CG 25.900 - 5 K N 124.934 - 5 K HN 8.420 - 5 K CA 55.857 - 5 K HA 4.300 - 5 K CB 33.200 - 5 K C 175.600 - 6 A N 128.334 - 6 A HN 8.330 - 6 A CA 50.657 - 6 A HA 4.110 - 6 A CB 17.500 - 7 P CA 63.657 - 7 P HA 4.380 - 7 P CB 32.100 - 7 P CG 27.400 - 7 P C 177.400 - 8 Q N 120.634 - 8 Q HN 8.440 - 8 Q CA 55.857 - 8 Q HA 4.290 - 8 Q CB 29.000 - 8 Q CG 33.700 - 8 Q C 176.000 - 9 E N 123.234 - 9 E HN 8.470 - 9 E CA 56.357 - 9 E HA 4.360 - 9 E CB 29.500 - 9 E CG 36.300 - 9 E C 177.900 - 11 L N 126.134 - 11 L HN 8.580 - 11 L CA 54.857 - 11 L HA 4.290 - 11 L CB 42.000 - 11 L CG 27.400 - 11 L C 175.000 - 12 N CA 54.857 - 12 N HA 4.450 - 12 N CB 40.000 - 12 N C 180.200 - 13 G N 110.034 - 13 G HN 8.120 - 13 G CA 47.557 - 13 G HA2 3.900 - 13 G HA3 3.900 - 14 G N 108.834 - 14 G HN 8.510 - 14 G CA 44.957 - 14 G HA2 3.930 - 14 G HA3 3.930 - 14 G C 176.700 - 15 I N 121.134 - 15 I HN 7.710 - 15 I CA 65.257 - 15 I HA 3.280 - 15 I CB 38.400 - 15 I C 177.200 - 16 T N 115.534 - 16 T HN 8.300 - 16 T CA 67.857 - 16 T HA 3.650 - 16 T CB 67.600 - 16 T C 176.400 - 17 D N 121.534 - 17 D HN 8.550 - 17 D CA 57.457 - 17 D HA 4.290 - 17 D C 179.300 - 18 M N 121.534 - 18 M HN 7.270 - 18 M CA 58.957 - 18 M HA 3.910 - 18 M CB 32.100 - 18 M C 178.500 - 19 L N 121.934 - 19 L HN 8.030 - 19 L CA 57.957 - 19 L HA 3.830 - 19 L CG 27.400 - 19 L C 179.500 - 21 E N 121.934 - 21 E HN 7.900 - 21 E CA 59.557 - 21 E HA 4.140 - 21 E CB 30.600 - 21 E CG 35.800 - 21 E C 179.700 - 22 L N 122.334 - 22 L HN 8.120 - 22 L CA 57.957 - 22 L HA 4.050 - 22 L CB 40.000 - 22 L CG 26.400 - 22 L C 179.700 - 23 A N 122.334 - 23 A HN 8.510 - 23 A CA 55.357 - 23 A HA 4.120 - 23 A CB 17.500 - 23 A C 179.700 - 24 N N 117.734 - 24 N HN 8.470 - 24 N CA 56.357 - 24 N HA 4.540 - 24 N CB 37.100 - 24 N C 177.500 - 25 F N 123.234 - 25 F HN 8.180 - 25 F CA 61.557 - 25 F HA 4.310 - 25 F CB 39.000 - 25 F C 178.300 - 26 E N 119.834 - 26 E HN 8.430 - 26 E CA 57.957 - 26 E HA 4.420 - 26 E CB 30.000 - 26 E CG 36.300 - 26 E C 179.500 - 27 K N 118.934 - 27 K HN 8.280 - 27 K CA 59.557 - 27 K HA 3.610 - 27 K C 177.100 - 28 N N 114.334 - 28 N HN 8.330 - 28 N CA 54.857 - 28 N HA 4.490 - 28 N CB 38.400 - 28 N C 176.500 - 29 V N 120.634 - 29 V HN 8.320 - 29 V CA 64.757 - 29 V HA 3.960 - 29 V CB 31.100 - 29 V C 177.200 - 30 S N 114.334 - 30 S HN 7.280 - 30 S CA 58.957 - 30 S HA 4.280 - 30 S CB 62.900 - 31 Q N 116.034 - 31 Q HN 7.450 - 31 Q CA 56.957 - 31 Q HA 3.970 - 31 Q CB 25.900 - 31 Q CG 33.700 - 31 Q C 178.200 - 32 A N 124.934 - 32 A HN 8.180 - 32 A CA 52.257 - 32 A HA 4.260 - 32 A CB 18.600 - 32 A C 176.600 - 33 I N 124.934 - 33 I HN 8.320 - 33 I CA 62.657 - 33 I HA 3.860 - 33 I CB 37.300 - 34 H CA 58.457 - 34 H HA 4.580 - 34 H CB 29.000 - 34 H C 179.200 - 35 K N 121.934 - 35 K HN 6.910 - 35 K CA 58.957 - 35 K HA 3.960 - 35 K CG 25.300 - 35 K C 178.000 - 36 Y N 121.134 - 36 Y HN 7.830 - 36 Y CA 61.057 - 36 Y HA 4.280 - 36 Y CB 36.800 - 36 Y C 176.000 - 37 N N 117.734 - 37 N HN 8.580 - 37 N CA 55.857 - 37 N HA 4.160 - 37 N CB 37.300 - 37 N C 178.100 - 38 A N 124.034 - 38 A HN 7.820 - 38 A CA 54.857 - 38 A HA 4.120 - 38 A CB 17.500 - 38 A C 181.300 - 39 Y N 119.434 - 39 Y HN 8.430 - 39 Y CA 61.057 - 39 Y HA 4.360 - 39 Y CB 37.900 - 39 Y C 178.500 - 40 R N 118.934 - 40 R HN 8.210 - 40 R CA 59.557 - 40 R HA 3.810 - 40 R CB 30.000 - 40 R CG 28.100 - 40 R C 179.600 - 41 K N 121.934 - 41 K HN 8.210 - 41 K CA 58.957 - 41 K HA 4.110 - 41 K CG 24.300 - 41 K C 177.000 - 42 A N 121.134 - 42 A HN 7.760 - 42 A CA 54.257 - 42 A HA 3.950 - 42 A CB 19.100 - 42 A C 179.000 - 43 A N 119.834 - 43 A HN 8.290 - 43 A CA 55.357 - 43 A HA 3.810 - 43 A CB 17.500 - 43 A C 178.800 - 44 S N 113.434 - 44 S HN 7.780 - 44 S CA 61.557 - 44 S HA 4.200 - 44 S CB 62.900 - 44 S C 179.300 - 45 V N 121.934 - 45 V HN 7.770 - 45 V CA 65.857 - 45 V HA 3.810 - 45 V CB 31.600 - 45 V C 179.100 - 46 I N 122.334 - 46 I HN 8.190 - 46 I CA 65.257 - 46 I HA 3.520 - 46 I CB 37.300 - 46 I C 178.400 - 47 A N 122.334 - 47 A HN 8.340 - 47 A CA 54.857 - 47 A HA 4.160 - 47 A CB 18.000 - 47 A C 179.000 - 48 K N 113.834 - 48 K HN 7.000 - 48 K CA 55.857 - 48 K HA 4.350 - 48 K CB 32.600 - 48 K CG 23.800 - 48 K C 175.800 - 49 Y N 126.634 - 49 Y HN 7.630 - 49 Y CA 55.357 - 49 Y HA 4.970 - 50 P CA 63.157 - 50 P HA 4.320 - 50 P CG 26.400 - 50 P C 173.900 - 51 H N 116.434 - 51 H HN 6.200 - 51 H CA 53.757 - 51 H HA 4.740 - 51 H CB 32.600 - 51 H C 173.500 - 52 K N 123.634 - 52 K HN 8.960 - 52 K CA 56.957 - 52 K HA 4.210 - 52 K CB 32.600 - 52 K CG 24.800 - 52 K C 176.100 - 53 I N 131.234 - 53 I HN 9.350 - 53 I CA 61.557 - 53 I HA 4.170 - 53 I CB 38.400 - 53 I C 176.100 - 54 K N 126.134 - 54 K HN 9.130 - 54 K CA 56.357 - 54 K HA 4.470 - 54 K C 175.500 - 55 S N 111.334 - 55 S HN 7.490 - 55 S CA 57.957 - 55 S HA 4.530 - 55 S CB 63.400 - 55 S C 173.400 - 56 G N 112.634 - 56 G HN 10.020 - 56 G CA 46.857 - 56 G HA2 3.550 - 56 G HA3 4.000 - 56 G C 174.900 - 57 A N 124.034 - 57 A HN 8.470 - 57 A CA 54.857 - 57 A HA 3.950 - 57 A CB 17.500 - 57 A C 180.200 - 58 E N 117.234 - 58 E HN 7.570 - 58 E CA 58.457 - 58 E HA 3.960 - 58 E CB 29.500 - 58 E CG 36.800 - 58 E C 179.000 - 59 A N 120.634 - 59 A HN 7.370 - 59 A CA 53.757 - 59 A HA 3.920 - 59 A CB 18.600 - 59 A C 177.100 - 60 K N 114.734 - 60 K HN 7.870 - 60 K CA 57.957 - 60 K HA 3.950 - 60 K CB 31.600 - 60 K CG 24.300 - 60 K C 176.200 - 61 K N 116.034 - 61 K HN 7.030 - 61 K CA 56.357 - 61 K HA 4.160 - 61 K CB 31.100 - 61 K CG 24.300 - 61 K C 177.200 - 62 L N 123.234 - 62 L HN 7.710 - 62 L CA 52.757 - 62 L HA 4.470 - 62 L CB 40.000 - 62 L CG 26.900 - 63 P CA 63.657 - 63 P HA 4.270 - 63 P CB 31.100 - 63 P CG 27.400 - 63 P C 176.900 - 64 G N 110.034 - 64 G HN 8.490 - 64 G CA 44.957 - 64 G HA2 4.090 - 64 G HA3 3.590 - 64 G C 173.400 - 65 V N 121.534 - 65 V HN 7.530 - 65 V CA 63.157 - 65 V HA 3.940 - 65 V CB 30.500 - 65 V C 174.600 - 66 G N 110.034 - 66 G HN 7.430 - 66 G CA 44.357 - 66 G HA2 4.070 - 66 G HA3 4.250 - 67 T CA 67.357 - 67 T HA 3.720 - 67 T CB 68.700 - 67 T C 177.300 - 68 K N 118.534 - 68 K HN 8.170 - 68 K CA 58.757 - 68 K HA 4.220 - 68 K CB 31.600 - 68 K C 180.700 - 69 I N 120.234 - 69 I HN 7.750 - 69 I CA 65.257 - 69 I HA 3.640 - 69 I CB 36.300 - 69 I C 180.200 - 70 A N 123.234 - 70 A HN 8.110 - 70 A CA 55.857 - 70 A HA 3.800 - 70 A CB 17.500 - 70 A C 178.600 - 71 E N 117.734 - 71 E HN 7.890 - 71 E CA 59.557 - 71 E HA 4.160 - 71 E CB 29.000 - 71 E CG 36.300 - 71 E C 180.200 - 72 K N 119.834 - 72 K HN 7.480 - 72 K CA 56.957 - 72 K HA 4.200 - 72 K CB 32.100 - 72 K C 180.000 - 73 I N 121.134 - 73 I HN 8.170 - 73 I CA 66.857 - 73 I HA 3.500 - 73 I CB 37.300 - 73 I C 177.200 - 74 D N 120.634 - 74 D HN 8.280 - 74 D CA 58.457 - 74 D HA 4.550 - 74 D C 179.500 - 75 E N 121.134 - 75 E HN 7.980 - 75 E CA 58.957 - 75 E HA 4.120 - 75 E CG 35.800 - 75 E C 179.500 - 76 F N 122.334 - 76 F HN 8.260 - 76 F CA 60.557 - 76 F HA 4.340 - 76 F CB 39.400 - 76 F C 178.900 - 77 L N 120.634 - 77 L HN 8.750 - 77 L CA 56.957 - 77 L HA 3.860 - 77 L CB 42.000 - 77 L CG 28.000 - 77 L C 179.000 - 78 A N 121.134 - 78 A HN 7.910 - 78 A CA 54.257 - 78 A HA 4.250 - 78 A CB 18.600 - 78 A C 179.100 - 79 T N 109.234 - 79 T HN 7.840 - 79 T CA 63.157 - 79 T HA 4.330 - 79 T CB 67.900 - 79 T C 175.700 - 80 G N 111.734 - 80 G HN 8.180 - 80 G CA 45.457 - 80 G HA2 3.570 - 80 G HA3 3.890 - 80 G C 173.000 - 81 K N 119.834 - 81 K HN 7.860 - 81 K CA 55.857 - 81 K HA 4.360 - 81 K CB 33.700 - 81 K CG 23.800 - 81 K C 175.200 - 82 L N 121.134 - 82 L HN 8.050 - 82 L CA 54.257 - 82 L HA 4.420 - 82 L CB 42.600 - 82 L CG 27.400 - 82 L C 177.700 - 83 R N 123.234 - 83 R HN 8.330 - 83 R CA 56.357 - 83 R HA 4.250 - 83 R CB 30.600 - 83 R CG 26.900 - 83 R C 176.600 - 84 K N 123.234 - 84 K HN 8.280 - 84 K CA 56.057 - 84 K HA 4.240 - 84 K CB 32.600 - 84 K C 176.500 - 85 L N 124.034 - 85 L HN 8.140 - 85 L CA 55.357 - 85 L HA 3.980 - 85 L CG 26.900 - 85 L C 176.700 - 86 E N 121.934 - 86 E HN 8.250 - 86 E CA 56.357 - 86 E HA 4.310 - 86 E CB 29.500 - 86 E CG 35.300 - -S2 -2 0.493655727915 S -3 0.505488378629 K -4 0.54308168062 R -5 0.497091959549 K -6 0.43029343918 A -7 0.357260214734 P -8 0.39178044629 Q -9 0.487471363867 E -11 0.766280281251 L -12 0.824217609897 N -13 0.837085836011 G -14 0.850958495402 G -15 0.878732677332 I -16 0.907909875748 T -17 0.917057408749 D -18 0.908511472358 M -19 0.900351637731 L -21 0.890718651423 E -22 0.878356782593 L -23 0.868731665333 A -24 0.863350085934 N -25 0.867737997725 F -26 0.865939857977 E -27 0.854994398363 K -28 0.829323371277 N -29 0.81909188675 V -30 0.809457556223 S -31 0.81929043829 Q -32 0.827565351177 A -33 0.855872593293 I -34 0.874268287621 H -35 0.881943727351 K -36 0.875971174854 Y -37 0.874824086722 N -38 0.876723767936 A -39 0.873197451688 Y -40 0.868020313574 R -41 0.853334239834 K -42 0.860659384185 A -43 0.870447902168 A -44 0.893880681776 S -45 0.893816091224 V -46 0.880485427467 I -47 0.846739586121 A -48 0.82028221591 K -49 0.810291067194 Y -50 0.792523724738 P -51 0.75440347418 H -52 0.682715942948 K -53 0.671229869631 I -54 0.695417972314 K -55 0.772480947986 S -56 0.823355087126 G -57 0.853430648971 A -58 0.860099663192 E -59 0.839134972005 A -60 0.799204610863 K -61 0.727462109874 K -62 0.655417101102 L -63 0.635721149682 P -64 0.671970168003 G -65 0.767100881043 V -66 0.843798326332 G -67 0.898591853581 T -68 0.908836276066 K -69 0.914292033487 I -70 0.900228685277 A -71 0.895082860061 E -72 0.892626720664 K -73 0.903722145535 I -74 0.907704971783 D -75 0.895623280511 E -76 0.867883953765 F -77 0.822328751694 L -78 0.760273559139 A -79 0.707048656317 T -80 0.67427109335 G -81 0.623756473715 K -82 0.513458541682 L -83 0.426926593115 R -84 0.355483527596 K -85 0.316725544932 L -86 0.28998851137 E - -pH -7.50 diff --git a/train_model/shifts/4327.tab b/train_model/shifts/4327.tab deleted file mode 100644 index 314ed53..0000000 --- a/train_model/shifts/4327.tab +++ /dev/null @@ -1,860 +0,0 @@ -REMARK 50 Q HN 8.780 70.360 42.318 -REMARK 50 Q HA 4.240 70.360 42.318 -REMARK 50 Q C 176.590 70.360 42.318 -REMARK 50 Q CA 57.400 70.360 42.318 -REMARK 50 Q CB 27.490 70.360 42.318 -REMARK 50 Q CG 33.970 70.360 42.318 -REMARK 50 Q N 118.230 70.360 42.318 -REMARK 51 A HN 7.710 80.183 42.318 -REMARK 51 A HA 4.240 80.183 42.318 -REMARK 51 A C 178.190 80.183 42.318 -REMARK 51 A CA 53.280 80.183 42.318 -REMARK 51 A CB 18.890 80.183 42.318 -REMARK 51 A N 122.500 80.183 42.318 -REMARK 52 L HN 7.710 92.690 42.318 -REMARK 52 L HA 4.350 92.690 42.318 -REMARK 52 L C 177.640 92.690 42.318 -REMARK 52 L CA 54.660 92.690 42.318 -REMARK 52 L CB 43.020 92.690 42.318 -REMARK 52 L CG 26.450 92.690 42.318 -REMARK 52 L N 116.360 92.690 42.318 -REMARK 53 G HN 7.930 87.477 42.318 -REMARK 53 G HA2 3.850 87.477 42.318 -REMARK 53 G HA3 4.080 87.477 42.318 -REMARK 53 G C 173.840 87.477 42.318 -REMARK 53 G CA 45.320 87.477 42.318 -REMARK 53 G N 109.120 87.477 42.318 -REMARK 54 D HN 8.340 86.863 42.318 -REMARK 54 D HA 4.520 86.863 42.318 -REMARK 54 D C 176.150 86.863 42.318 -REMARK 54 D CA 54.790 86.863 42.318 -REMARK 54 D CB 40.620 86.863 42.318 -REMARK 54 D N 120.820 86.863 42.318 -REMARK 55 A HN 8.140 72.107 42.318 -REMARK 55 A HA 4.370 72.107 42.318 -REMARK 55 A C 176.580 72.107 42.318 -REMARK 55 A CA 51.730 72.107 42.318 -REMARK 55 A CB 18.380 72.107 42.318 -REMARK 55 A N 123.830 72.107 42.318 -REMARK 76 S HN 6.460 77.777 42.318 -REMARK 76 S HA 4.300 77.777 42.318 -REMARK 76 S CA 56.530 77.777 42.318 -REMARK 76 S CB 63.330 77.777 42.318 -REMARK 76 S N 113.150 77.777 42.318 -REMARK 77 H HN 8.920 81.963 42.318 -REMARK 77 H HA 4.850 81.963 42.318 -REMARK 77 H C 173.750 81.963 42.318 -REMARK 77 H CA 54.870 81.963 42.318 -REMARK 77 H CB 29.110 81.963 42.318 -REMARK 77 H N 123.780 81.963 42.318 -REMARK 79 R HN 8.980 83.673 42.318 -REMARK 79 R HA 4.330 83.673 42.318 -REMARK 79 R C 177.710 83.673 42.318 -REMARK 79 R CA 58.150 83.673 42.318 -REMARK 79 R CB 29.690 83.673 42.318 -REMARK 79 R CG 27.120 83.673 42.318 -REMARK 79 R N 125.280 83.673 42.318 -REMARK 80 S HN 8.280 80.523 42.318 -REMARK 80 S HA 4.420 80.523 42.318 -REMARK 80 S C 173.600 80.523 42.318 -REMARK 80 S CA 58.690 80.523 42.318 -REMARK 80 S CB 63.460 80.523 42.318 -REMARK 80 S N 114.190 80.523 42.318 - -DATA SEQUENCE CTcVPPHPQT AFcNSDLVIR AKFVGTPEVN QTTLYQRYEI KMTKMYKGFQ -DATA SEQUENCE ALGDAADIRF VYTPAMESVc GYFHRSHNRS EEFLIAGKLQ DGLLHITTcS -DATA SEQUENCE FVAPWNSLSL AQRRGFTKTY TVGcEE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 T HN 6.970 - 2 T HA 4.610 - 2 T C 173.840 - 2 T CA 61.524 - 2 T CB 69.470 - 3 c HN 7.820 - 3 c HA 4.890 - 3 c CA 54.874 - 3 c CB 41.470 - 3 c N 120.250 - 4 V HN 8.360 - 4 V HA 4.210 - 4 V CA 65.064 - 6 P HA 4.710 - 6 P C 175.870 - 6 P CA 61.494 - 6 P CB 31.820 - 6 P CG 26.650 - 7 H HN 8.460 - 7 H HA 4.680 - 7 H CA 55.214 - 7 H CB 29.940 - 7 H N 120.310 - 8 P HA 3.380 - 8 P C 176.240 - 8 P CA 65.994 - 8 P CB 30.930 - 8 P CG 26.880 - 9 Q HN 9.080 - 9 Q C 177.830 - 9 Q CA 58.914 - 9 Q CB 28.050 - 9 Q CG 33.930 - 9 Q N 118.760 - 10 T HN 6.860 - 10 T HA 3.870 - 10 T C 175.980 - 10 T CA 65.684 - 10 T CB 68.290 - 10 T N 117.030 - 11 A HN 8.530 - 11 A HA 4.110 - 11 A C 180.170 - 11 A CA 54.604 - 11 A CB 18.450 - 11 A N 123.690 - 12 F HN 8.390 - 12 F HA 3.860 - 12 F C 176.540 - 12 F CA 62.284 - 12 F CB 39.400 - 12 F N 119.320 - 13 c HN 7.890 - 13 c HA 4.460 - 13 c C 176.020 - 13 c CA 56.624 - 13 c CB 36.540 - 13 c N 114.840 - 14 N HN 8.260 - 14 N HA 4.690 - 14 N C 175.510 - 14 N CA 53.714 - 14 N CB 38.690 - 14 N N 115.910 - 15 S HN 7.180 - 15 S HA 4.350 - 15 S C 171.890 - 15 S CA 59.624 - 15 S CB 63.650 - 15 S N 116.540 - 16 D HN 7.920 - 16 D HA 4.620 - 16 D C 175.070 - 16 D CA 56.164 - 16 D CB 43.150 - 16 D N 119.650 - 17 L HN 7.400 - 17 L HA 4.740 - 17 L C 174.920 - 17 L CA 53.074 - 17 L CB 46.080 - 17 L CG 28.120 - 17 L N 116.190 - 18 V HN 8.240 - 18 V HA 5.210 - 18 V C 175.530 - 18 V CA 61.494 - 18 V CB 32.970 - 18 V N 121.930 - 19 I HN 9.300 - 19 I HA 5.180 - 19 I C 173.020 - 19 I CA 58.794 - 19 I CB 42.250 - 19 I N 121.670 - 20 R HN 8.870 - 20 R HA 5.600 - 20 R C 175.980 - 20 R CA 54.174 - 20 R CB 33.750 - 20 R CG 26.510 - 20 R N 121.310 - 21 A HN 9.480 - 21 A HA 5.170 - 21 A C 175.270 - 21 A CA 51.174 - 21 A CB 24.290 - 21 A N 124.610 - 22 K HN 8.370 - 22 K HA 4.980 - 22 K C 175.830 - 22 K CA 54.844 - 22 K CB 34.290 - 22 K CG 25.780 - 22 K N 119.310 - 23 F HN 9.630 - 23 F HA 4.380 - 23 F C 176.240 - 23 F CA 58.394 - 23 F CB 38.840 - 23 F N 124.940 - 24 V HN 7.920 - 24 V HA 4.270 - 24 V C 175.680 - 24 V CA 62.044 - 24 V CB 32.340 - 24 V N 118.320 - 25 G HN 8.260 - 25 G HA2 4.160 - 25 G HA3 4.380 - 25 G C 173.120 - 25 G CA 45.414 - 25 G N 109.830 - 26 T HN 8.390 - 26 T HA 4.670 - 26 T CA 59.864 - 26 T CB 68.770 - 26 T N 116.240 - 27 P HA 4.350 - 27 P C 176.480 - 27 P CA 62.794 - 27 P CB 30.410 - 27 P CG 26.880 - 28 E HN 8.450 - 28 E HA 4.560 - 28 E C 176.040 - 28 E CA 54.514 - 28 E CB 31.640 - 28 E CG 35.730 - 28 E N 121.680 - 29 V HN 9.000 - 29 V HA 3.970 - 29 V C 174.720 - 29 V CA 62.904 - 29 V CB 32.770 - 29 V N 127.860 - 31 Q HN 9.020 - 31 Q HA 4.070 - 31 Q C 176.100 - 31 Q CA 57.594 - 31 Q CB 28.140 - 31 Q CG 33.530 - 31 Q N 124.340 - 32 T HN 8.530 - 32 T HA 4.260 - 32 T C 175.460 - 32 T CA 64.734 - 32 T CB 68.470 - 32 T N 114.160 - 33 T HN 7.720 - 33 T HA 4.240 - 33 T C 174.830 - 33 T CA 61.834 - 33 T CB 69.410 - 33 T N 111.620 - 34 L HN 8.240 - 34 L HA 3.800 - 34 L C 176.190 - 34 L CA 56.324 - 34 L CB 38.640 - 34 L CG 26.410 - 34 L N 116.950 - 35 Y HN 7.830 - 35 Y HA 4.990 - 35 Y C 175.100 - 35 Y CA 57.774 - 35 Y CB 40.870 - 35 Y N 117.650 - 36 Q HN 9.820 - 36 Q HA 5.360 - 36 Q C 172.530 - 36 Q CA 52.584 - 36 Q CB 31.820 - 36 Q CG 32.570 - 36 Q N 119.740 - 37 R HN 8.330 - 37 R HA 5.290 - 37 R C 174.170 - 37 R CA 52.984 - 37 R CB 33.220 - 37 R CG 25.230 - 37 R N 118.790 - 38 Y HN 9.120 - 38 Y N 122.680 - 38 Y CB 39.910 - 38 Y CA 56.614 - 38 Y C 174.750 - 38 Y HA 4.510 - 39 E HN 9.000 - 39 E HA 4.550 - 39 E C 175.490 - 39 E CA 55.754 - 39 E CB 28.800 - 39 E CG 35.500 - 39 E N 126.100 - 40 I HN 8.310 - 40 I HA 5.090 - 40 I C 174.460 - 40 I CA 58.334 - 40 I CB 43.050 - 40 I N 121.350 - 41 K HN 8.550 - 41 K HA 4.650 - 41 K C 175.340 - 41 K CA 53.584 - 41 K CB 33.930 - 41 K CG 24.280 - 41 K N 120.820 - 42 M HN 9.570 - 42 M HA 4.310 - 42 M C 175.920 - 42 M CA 56.474 - 42 M CB 33.710 - 42 M CG 32.050 - 42 M N 129.250 - 43 T HN 9.200 - 43 T HA 4.330 - 43 T C 175.320 - 43 T CA 61.904 - 43 T CB 68.240 - 43 T N 120.600 - 44 K HN 7.300 - 44 K HA 4.240 - 44 K C 172.820 - 44 K CA 55.444 - 44 K CB 35.840 - 44 K CG 24.080 - 44 K N 121.350 - 45 M HN 8.720 - 45 M HA 4.580 - 45 M C 173.280 - 45 M CA 55.214 - 45 M CB 34.650 - 45 M CG 31.820 - 45 M N 125.270 - 46 Y HN 8.670 - 46 Y HA 5.090 - 46 Y C 175.310 - 46 Y CA 58.184 - 46 Y CB 40.110 - 46 Y N 123.590 - 47 K HN 7.960 - 47 K HA 4.420 - 47 K C 174.460 - 47 K CA 56.904 - 47 K CB 36.610 - 47 K CG 24.760 - 47 K N 121.550 - 48 G HN 9.090 - 48 G HA2 3.810 - 48 G HA3 4.690 - 48 G C 174.170 - 48 G CA 46.064 - 48 G N 114.700 - 49 F HN 7.160 - 49 F HA 4.130 - 49 F C 177.710 - 49 F CA 59.704 - 49 F CB 38.680 - 49 F N 119.660 - 56 A HN 7.690 - 56 A HA 4.120 - 56 A C 176.170 - 56 A CA 52.854 - 56 A CB 19.470 - 56 A N 121.830 - 57 D HN 8.080 - 57 D HA 4.630 - 57 D C 174.770 - 57 D CA 53.354 - 57 D CB 41.590 - 57 D N 119.080 - 58 I HN 7.550 - 58 I HA 4.150 - 58 I C 174.430 - 58 I CA 60.624 - 58 I CB 37.970 - 58 I N 123.720 - 59 R HN 8.610 - 59 R HA 4.400 - 59 R C 174.040 - 59 R CA 55.684 - 59 R CB 32.410 - 59 R CG 27.350 - 59 R N 125.250 - 60 F HN 7.120 - 60 F HA 5.660 - 60 F C 174.380 - 60 F CA 55.894 - 60 F CB 45.090 - 60 F N 113.800 - 61 V HN 8.620 - 61 V HA 4.790 - 61 V C 172.870 - 61 V CA 59.894 - 61 V CB 34.670 - 61 V N 117.220 - 62 Y HN 9.150 - 62 Y HA 5.230 - 62 Y C 174.550 - 62 Y CA 57.444 - 62 Y CB 40.300 - 62 Y N 125.970 - 63 T HN 8.980 - 63 T HA 5.710 - 63 T CA 59.254 - 63 T CB 72.530 - 63 T N 115.410 - 64 P HA 4.100 - 64 P C 174.600 - 64 P CA 64.354 - 64 P CB 32.290 - 65 A HN 8.100 - 65 A HA 4.070 - 65 A C 175.610 - 65 A CA 52.394 - 65 A CB 18.700 - 65 A N 120.150 - 66 M HN 6.950 - 66 M HA 5.010 - 66 M CA 54.294 - 66 M CB 34.750 - 66 M CG 31.820 - 66 M N 112.610 - 67 E CG 36.330 - 69 V HA 4.780 - 69 V C 174.750 - 69 V CA 60.414 - 69 V CB 29.370 - 70 c HN 8.050 - 70 c HA 4.530 - 70 c C 175.630 - 70 c CA 55.304 - 70 c CB 38.430 - 70 c N 111.230 - 71 G HN 8.160 - 71 G HA2 3.340 - 71 G HA3 3.950 - 71 G C 171.990 - 71 G CA 47.644 - 71 G N 107.980 - 72 Y HN 8.450 - 72 Y HA 4.370 - 72 Y C 173.750 - 72 Y CA 58.364 - 72 Y CB 39.650 - 72 Y N 125.640 - 73 F HN 8.410 - 73 F HA 4.070 - 73 F C 172.990 - 73 F CA 56.404 - 73 F CB 38.430 - 73 F N 131.540 - 74 H HN 7.330 - 74 H HA 3.490 - 74 H C 175.880 - 74 H CA 56.684 - 74 H CB 32.020 - 74 H N 125.340 - 75 R HN 7.920 - 75 R HA 4.170 - 75 R C 174.950 - 75 R CA 55.694 - 75 R CB 30.470 - 75 R CG 26.550 - 75 R N 126.980 - 81 E HN 7.500 - 81 E HA 4.180 - 81 E C 175.880 - 81 E CA 58.944 - 81 E CB 30.860 - 81 E CG 35.820 - 81 E N 123.590 - 82 E HN 9.030 - 82 E HA 4.670 - 82 E C 176.900 - 82 E CA 56.634 - 82 E CB 31.700 - 82 E CG 37.710 - 82 E N 125.190 - 83 F HN 9.970 - 83 F HA 4.870 - 83 F C 173.240 - 83 F CA 57.784 - 83 F CB 41.790 - 83 F N 125.360 - 84 L HN 9.620 - 84 L HA 5.130 - 84 L C 175.190 - 84 L CA 52.134 - 84 L CB 43.080 - 84 L CG 27.600 - 84 L N 126.520 - 85 I HN 9.300 - 85 I HA 4.460 - 85 I C 172.820 - 85 I CA 61.264 - 85 I CB 41.530 - 85 I N 125.040 - 86 A HN 8.160 - 86 A HA 5.530 - 86 A C 175.920 - 86 A CA 50.374 - 86 A CB 19.800 - 86 A N 133.120 - 87 G HN 8.490 - 87 G HA2 3.610 - 87 G HA3 5.200 - 87 G C 172.500 - 87 G CA 44.854 - 87 G N 106.610 - 88 K HN 8.370 - 88 K HA 4.860 - 88 K C 174.870 - 88 K CA 54.254 - 88 K CB 35.450 - 88 K CG 24.560 - 88 K N 120.280 - 89 L HN 9.800 - 89 L HA 5.070 - 89 L C 176.610 - 89 L CA 53.684 - 89 L CB 43.210 - 89 L CG 26.720 - 89 L N 125.330 - 90 Q HN 9.210 - 90 Q HA 4.490 - 90 Q C 175.090 - 90 Q CA 54.894 - 90 Q CB 30.470 - 90 Q CG 33.220 - 90 Q N 125.510 - 91 D HN 9.450 - 91 D HA 4.230 - 91 D C 175.270 - 91 D CA 55.524 - 91 D CB 39.460 - 91 D N 128.560 - 92 G HN 8.450 - 92 G HA2 3.470 - 92 G HA3 4.100 - 92 G C 172.620 - 92 G CA 45.464 - 92 G N 102.620 - 93 L HN 7.670 - 93 L HA 4.650 - 93 L C 175.660 - 93 L CA 52.944 - 93 L CB 42.210 - 93 L CG 25.940 - 93 L N 121.200 - 94 L HN 9.430 - 94 L HA 4.700 - 94 L C 173.950 - 94 L CA 55.284 - 94 L CB 41.400 - 94 L CG 27.350 - 94 L N 126.480 - 95 H HN 9.710 - 95 H HA 5.650 - 95 H C 176.140 - 95 H CA 55.604 - 95 H CB 33.450 - 95 H N 129.150 - 96 I HN 8.920 - 96 I HA 5.170 - 96 I C 176.340 - 96 I CA 59.534 - 96 I CB 42.880 - 96 I N 113.870 - 97 T HN 9.270 - 97 T HA 4.770 - 97 T C 175.950 - 97 T CA 61.034 - 97 T CB 73.000 - 97 T N 114.530 - 98 T HN 9.320 - 98 T HA 4.480 - 98 T C 174.110 - 98 T CA 64.914 - 98 T CB 67.660 - 98 T N 113.020 - 99 c HN 8.400 - 99 c HA 4.480 - 99 c C 175.490 - 99 c CA 54.294 - 99 c CB 37.840 - 99 c N 117.120 - 100 S HN 7.810 - 100 S HA 4.810 - 100 S C 172.310 - 100 S CA 58.364 - 100 S CB 62.550 - 100 S N 119.170 - 101 F HN 9.710 - 101 F HA 4.300 - 101 F C 172.060 - 101 F CA 59.924 - 101 F CB 39.720 - 101 F N 127.410 - 102 V HN 7.160 - 102 V HA 5.130 - 102 V C 175.600 - 102 V CA 60.604 - 102 V CB 34.870 - 102 V N 129.240 - 103 A HN 8.780 - 103 A HA 4.980 - 103 A CA 50.074 - 103 A CB 21.230 - 103 A N 128.330 - 104 P HA 3.810 - 104 P C 178.520 - 104 P CA 62.514 - 104 P CB 30.730 - 104 P CG 27.120 - 105 W HN 9.020 - 105 W HA 4.240 - 105 W C 176.700 - 105 W CA 60.244 - 105 W CB 30.150 - 105 W N 131.390 - 106 N HN 9.090 - 106 N HA 4.350 - 106 N C 175.610 - 106 N CA 54.324 - 106 N CB 37.130 - 106 N N 112.640 - 107 S HN 7.560 - 107 S HA 4.420 - 107 S C 174.040 - 107 S CA 59.044 - 107 S CB 63.910 - 107 S N 113.990 - 108 L HN 7.120 - 108 L HA 4.440 - 108 L C 177.530 - 108 L CA 54.174 - 108 L CB 41.720 - 108 L CG 25.940 - 108 L N 123.500 - 109 S HN 8.630 - 109 S HA 4.400 - 109 S C 174.650 - 109 S CA 56.864 - 109 S CB 64.750 - 109 S N 119.970 - 110 L HN 8.820 - 110 L HA 3.810 - 110 L C 179.010 - 110 L CA 58.854 - 110 L CB 40.530 - 110 L CG 26.980 - 110 L N 123.130 - 111 A HN 8.370 - 111 A HA 3.880 - 111 A C 180.880 - 111 A CA 55.094 - 111 A CB 17.990 - 111 A N 120.560 - 112 Q HN 7.610 - 112 Q HA 4.110 - 112 Q C 177.910 - 112 Q CA 57.874 - 112 Q CB 28.210 - 112 Q CG 33.470 - 112 Q N 119.530 - 113 R HN 8.390 - 113 R HA 3.680 - 113 R C 179.450 - 113 R CA 60.694 - 113 R CB 30.080 - 113 R CG 28.300 - 113 R N 119.700 - 114 R HN 8.340 - 114 R HA 3.930 - 114 R C 178.220 - 114 R CA 58.764 - 114 R CB 29.560 - 114 R CG 27.200 - 114 R N 120.940 - 115 G HN 7.530 - 115 G HA2 3.380 - 115 G HA3 4.090 - 115 G C 175.850 - 115 G CA 44.494 - 115 G N 112.090 - 116 F HN 7.780 - 116 F HA 3.840 - 116 F C 175.010 - 116 F CA 63.174 - 116 F CB 38.300 - 116 F N 120.270 - 117 T HN 7.600 - 117 T HA 3.890 - 117 T C 175.190 - 117 T CA 64.584 - 117 T CB 69.410 - 117 T N 107.110 - 118 K HN 7.960 - 118 K HA 4.600 - 118 K C 176.630 - 118 K CA 59.104 - 118 K CB 36.230 - 118 K CG 24.510 - 118 K N 120.030 - 119 T HN 8.140 - 119 T HA 4.200 - 119 T C 177.440 - 119 T CA 65.134 - 119 T CB 68.500 - 119 T N 111.040 - 120 Y HN 9.430 - 120 Y HA 4.630 - 120 Y C 178.660 - 120 Y CA 56.344 - 120 Y CB 34.870 - 120 Y N 124.790 - 121 T HN 8.040 - 121 T HA 4.160 - 121 T C 175.600 - 121 T CA 65.014 - 121 T CB 68.300 - 121 T N 113.180 - 122 V HN 6.950 - 122 V HA 4.140 - 122 V C 177.160 - 122 V CA 63.544 - 122 V CB 31.250 - 122 V N 118.010 - 123 G HN 7.890 - 123 G HA2 3.810 - 123 G HA3 4.210 - 123 G C 174.680 - 123 G CA 45.354 - 123 G N 108.720 - 124 c HN 7.750 - 124 c HA 4.850 - 124 c C 174.900 - 124 c CA 53.864 - 124 c CB 37.460 - 124 c N 118.030 - 125 E HN 8.370 - 125 E HA 4.350 - 125 E C 175.340 - 125 E CA 56.684 - 125 E CB 30.080 - 125 E CG 36.120 - 125 E N 122.440 - 126 E HN 8.010 - 126 E HA 4.120 - 126 E CA 58.094 - 126 E CB 30.650 - 126 E CG 36.530 - 126 E N 127.460 - -S2 -2 0.851228319327 T -3 0.860643076467 C -4 0.861089947602 V -6 0.829215439453 P -7 0.836759520737 H -8 0.869950723768 P -9 0.890901880082 Q -10 0.898208858959 T -11 0.887949207213 A -12 0.869014092293 F -13 0.834178216501 C -14 0.796938456528 N -15 0.803230143364 S -16 0.832436599452 D -17 0.886572206139 L -18 0.906305009769 V -19 0.921204884869 I -20 0.915100198033 R -21 0.894742799863 A -22 0.842513695108 K -23 0.775998093724 F -24 0.718386197483 V -25 0.679164317084 G -26 0.658546009497 T -27 0.665172339313 P -28 0.694169230502 E -29 0.739680412944 V -31 0.751019068832 Q -32 0.74516858719 T -33 0.746187225806 T -34 0.805501968665 L -35 0.859043102834 Y -36 0.910863109108 Q -37 0.890987213486 R -38 0.863061020836 Y -39 0.850038565844 E -40 0.862785816543 I -41 0.854985969959 K -42 0.835745035523 M -43 0.814866517793 T -44 0.817460526166 K -45 0.808771165314 M -46 0.805234246758 Y -47 0.811504209578 K -48 0.834328386277 G -49 0.854105527399 F -56 0.662953861262 A -57 0.666561733948 D -58 0.730791218302 I -59 0.804201579276 R -60 0.889641573538 F -61 0.906418605058 V -62 0.894971268739 Y -63 0.876406429131 T -64 0.860305012489 P -65 0.866485972855 A -66 0.883006161514 M -69 0.905625991484 V -70 0.889754271257 C -71 0.871866638588 G -72 0.867448328464 Y -73 0.873275362891 F -74 0.870837178935 H -75 0.821719562471 R -81 0.813983425209 E -82 0.839654573388 E -83 0.869243427773 F -84 0.899646950183 L -85 0.903131912661 I -86 0.901551633238 A -87 0.886084595333 G -88 0.873597798301 K -89 0.863494847656 L -90 0.847785961589 Q -91 0.842434373769 D -92 0.834381581266 G -93 0.854472512168 L -94 0.874892873768 L -95 0.894373926223 H -96 0.884425379762 I -97 0.865625788011 T -98 0.85085346969 T -99 0.856787694025 C -100 0.869976619718 S -101 0.88585189653 F -102 0.886771565995 V -103 0.878325457634 A -104 0.867575048018 P -105 0.841300488749 W -106 0.788218938549 N -107 0.706393929499 S -108 0.704782731677 L -109 0.74617035298 S -110 0.842583086052 L -111 0.875318549571 A -112 0.882338596406 Q -113 0.884227787713 R -114 0.880410522077 R -115 0.883292807414 G -116 0.884412409124 F -117 0.877494856221 T -118 0.865912262189 K -119 0.856539843066 T -120 0.837536742263 Y -121 0.80333128952 T -122 0.787808641187 V -123 0.780656508238 G -124 0.801484971259 C -125 0.772348541326 E -126 0.766998533661 E - -pH -6.00 diff --git a/train_model/shifts/4339.tab b/train_model/shifts/4339.tab deleted file mode 100644 index e4809fd..0000000 --- a/train_model/shifts/4339.tab +++ /dev/null @@ -1,740 +0,0 @@ -REMARK 1 A HA 4.420 95.263 49.676 -REMARK 1 A CA 51.000 95.263 49.676 -REMARK 1 A CB 18.100 95.263 49.676 -REMARK 2 P HA 4.580 91.683 49.676 -REMARK 2 P C 176.674 91.683 49.676 -REMARK 2 P CA 62.900 91.683 49.676 -REMARK 2 P CB 32.400 91.683 49.676 -REMARK 2 P CG 27.700 91.683 49.676 -REMARK 3 V HN 8.500 87.690 49.676 -REMARK 3 V HA 4.080 87.690 49.676 -REMARK 3 V C 176.374 87.690 49.676 -REMARK 3 V CA 62.500 87.690 49.676 -REMARK 3 V CB 32.900 87.690 49.676 -REMARK 3 V N 121.400 87.690 49.676 -REMARK 4 K HN 8.600 81.797 49.676 -REMARK 4 K HA 4.390 81.797 49.676 -REMARK 4 K C 176.574 81.797 49.676 -REMARK 4 K CA 56.400 81.797 49.676 -REMARK 4 K CB 33.100 81.797 49.676 -REMARK 4 K N 125.800 81.797 49.676 -REMARK 73 N HN 9.380 84.283 49.676 -REMARK 73 N HA 4.280 84.283 49.676 -REMARK 73 N C 179.474 84.283 49.676 -REMARK 73 N CB 37.100 84.283 49.676 -REMARK 73 N N 118.800 84.283 49.676 -REMARK 74 N HA 4.580 86.907 49.676 -REMARK 74 N C 176.574 86.907 49.676 -REMARK 74 N N 123.200 86.907 49.676 -REMARK 75 E HN 8.040 85.590 49.676 -REMARK 75 E HA 4.160 85.590 49.676 -REMARK 75 E C 179.474 85.590 49.676 -REMARK 75 E CA 60.100 85.590 49.676 -REMARK 75 E CB 29.200 85.590 49.676 -REMARK 75 E CG 38.000 85.590 49.676 -REMARK 75 E N 121.900 85.590 49.676 - -DATA SEQUENCE APVKSQESIN QKLALVIKSG KYTLGYKSTV KSLRQGKSKL IIIAANTPVL -DATA SEQUENCE RKSELEYYAM LSKTKVYYFQ GGNNELGTAV GKLFRVGVVS ILEAGDSDIL -DATA SEQUENCE TTLA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 5 S HN 8.480 - 5 S HA 4.440 - 5 S C 174.774 - 5 S CA 58.400 - 5 S CB 63.700 - 5 S N 117.200 - 6 Q HN 8.740 - 6 Q HA 4.310 - 6 Q C 176.174 - 6 Q CA 56.400 - 6 Q CB 29.000 - 6 Q CG 33.900 - 6 Q N 122.700 - 7 E HN 8.450 - 7 E HA 4.250 - 7 E C 177.274 - 7 E CA 57.900 - 7 E CB 30.500 - 7 E CG 36.900 - 7 E N 121.100 - 8 S HN 8.440 - 8 S HA 4.470 - 8 S C 176.374 - 8 S CA 58.900 - 8 S CB 64.200 - 8 S N 116.500 - 9 I HN 8.590 - 9 I HA 3.830 - 9 I C 176.974 - 9 I CA 63.400 - 9 I CB 37.600 - 9 I N 122.000 - 10 N HN 8.410 - 10 N HA 4.270 - 10 N C 177.974 - 10 N CA 57.000 - 10 N CB 37.400 - 10 N N 120.300 - 11 Q HN 8.090 - 11 Q HA 4.170 - 11 Q C 179.074 - 11 Q CA 58.900 - 11 Q CB 28.800 - 11 Q CG 34.300 - 11 Q N 120.200 - 12 K HN 7.930 - 12 K HA 4.160 - 12 K C 180.074 - 12 K CA 59.800 - 12 K CB 33.700 - 12 K N 119.500 - 13 L HN 8.600 - 13 L HA 3.850 - 13 L C 178.074 - 13 L CA 57.600 - 13 L CB 41.800 - 13 L CG 27.300 - 13 L N 119.500 - 14 A HN 8.160 - 14 A HA 3.980 - 14 A C 180.574 - 14 A CA 55.500 - 14 A CB 17.700 - 14 A N 121.200 - 15 L HN 7.440 - 15 L HA 4.360 - 15 L C 180.574 - 15 L CA 57.400 - 15 L CB 42.000 - 15 L CG 27.200 - 15 L N 116.900 - 16 V HN 7.980 - 16 V HA 3.660 - 16 V C 177.674 - 16 V CA 66.500 - 16 V CB 31.400 - 16 V N 124.500 - 17 I HN 7.980 - 17 I HA 3.700 - 17 I C 178.774 - 17 I CA 63.100 - 17 I CB 36.300 - 17 I N 118.700 - 18 K HN 7.650 - 18 K HA 4.300 - 18 K C 177.574 - 18 K CA 58.600 - 18 K CB 33.900 - 18 K N 117.600 - 19 S HN 8.050 - 19 S HA 4.990 - 19 S C 174.074 - 19 S CA 59.100 - 19 S CB 67.700 - 19 S N 110.100 - 20 G HN 9.070 - 20 G HA2 4.570 - 20 G HA3 3.770 - 20 G C 173.374 - 20 G CA 44.000 - 20 G N 115.200 - 21 K HN 9.100 - 21 K HA 5.030 - 21 K C 175.274 - 21 K CA 55.400 - 21 K CB 36.800 - 21 K N 119.100 - 22 Y HN 8.720 - 22 Y HA 5.560 - 22 Y C 172.774 - 22 Y CA 56.300 - 22 Y CB 41.200 - 22 Y N 122.500 - 23 T HN 9.210 - 23 T HA 4.670 - 23 T C 171.474 - 23 T CA 60.400 - 23 T CB 70.100 - 23 T N 112.600 - 24 L HN 8.460 - 24 L HA 5.110 - 24 L C 177.474 - 24 L CA 53.900 - 24 L CB 44.900 - 24 L CG 27.100 - 24 L N 122.000 - 25 G HN 8.350 - 25 G HA2 4.680 - 25 G HA3 4.440 - 25 G C 176.374 - 25 G CA 44.700 - 25 G N 107.100 - 26 Y HN 8.600 - 26 Y HA 3.900 - 26 Y C 175.774 - 26 Y CA 63.300 - 26 Y CB 39.300 - 26 Y N 123.500 - 27 K HN 8.950 - 27 K HA 3.700 - 27 K C 180.274 - 27 K CA 60.900 - 27 K CB 32.500 - 27 K CG 25.800 - 27 K N 119.800 - 28 S HN 9.280 - 28 S HA 4.150 - 28 S C 178.274 - 28 S CA 60.900 - 28 S CB 62.100 - 28 S N 115.000 - 29 T HN 8.020 - 29 T HA 3.770 - 29 T C 177.574 - 29 T CA 67.900 - 29 T CB 66.600 - 29 T N 120.700 - 30 V HN 8.790 - 30 V HA 3.280 - 30 V C 177.074 - 30 V CA 68.200 - 30 V CB 31.600 - 30 V N 124.000 - 31 K HN 7.390 - 31 K HA 3.910 - 31 K C 177.774 - 31 K CA 60.500 - 31 K CB 32.100 - 31 K CG 24.900 - 31 K N 119.300 - 32 S HN 7.810 - 32 S HA 4.240 - 32 S C 175.474 - 32 S CA 61.700 - 32 S CB 63.300 - 32 S N 114.000 - 33 L HN 7.850 - 33 L HA 4.340 - 33 L C 180.574 - 33 L CA 57.200 - 33 L CB 43.000 - 33 L CG 27.900 - 33 L N 123.900 - 34 R HN 8.530 - 34 R HA 3.980 - 34 R C 178.774 - 34 R CA 59.500 - 34 R CB 30.000 - 34 R N 120.900 - 35 Q HN 7.930 - 35 Q HA 4.290 - 35 Q C 175.474 - 35 Q CA 56.000 - 35 Q CB 29.500 - 35 Q CG 34.500 - 35 Q N 113.500 - 36 G HN 7.830 - 36 G HA2 4.090 - 36 G HA3 3.980 - 36 G C 175.574 - 36 G CA 46.800 - 36 G N 108.600 - 37 K HN 8.070 - 37 K HA 4.340 - 37 K C 176.374 - 37 K CA 55.800 - 37 K CB 35.000 - 37 K CG 25.500 - 37 K N 115.700 - 38 S HN 7.410 - 38 S HA 4.120 - 38 S C 175.674 - 38 S CA 59.100 - 38 S CB 63.000 - 38 S N 111.900 - 39 K HN 9.300 - 39 K HA 4.500 - 39 K C 176.374 - 39 K CA 55.700 - 39 K CB 34.700 - 39 K N 124.100 - 40 L HN 7.670 - 40 L HA 4.610 - 40 L C 174.574 - 40 L CA 55.800 - 40 L CB 45.300 - 40 L CG 29.200 - 40 L N 120.700 - 41 I HN 8.500 - 41 I HA 5.500 - 41 I C 173.274 - 41 I CA 58.500 - 41 I CB 41.300 - 41 I N 119.300 - 42 I HN 8.960 - 42 I HA 5.270 - 42 I C 174.474 - 42 I CA 59.500 - 42 I CB 41.200 - 42 I N 123.200 - 43 I HN 8.540 - 43 I HA 4.640 - 43 I C 176.274 - 43 I CA 60.200 - 43 I CB 41.100 - 43 I N 124.200 - 44 A HN 8.720 - 44 A HA 4.670 - 44 A C 178.774 - 44 A CA 53.400 - 44 A CB 19.100 - 44 A N 129.100 - 45 A HN 8.830 - 45 A HA 4.330 - 45 A C 178.074 - 45 A CA 55.300 - 45 A CB 19.000 - 45 A N 123.600 - 46 N HN 8.280 - 46 N HA 4.820 - 46 N C 175.274 - 46 N CA 52.400 - 46 N CB 36.500 - 46 N N 111.700 - 47 T HN 7.600 - 47 T HA 4.500 - 47 T CA 62.200 - 47 T CB 70.100 - 47 T N 120.500 - 48 P HA 4.470 - 48 P C 177.674 - 48 P CA 63.700 - 48 P CB 32.900 - 48 P CG 28.300 - 49 V HN 8.670 - 49 V HA 3.710 - 49 V C 177.574 - 49 V CA 66.900 - 49 V CB 32.000 - 49 V N 123.700 - 50 L HN 8.880 - 50 L HA 4.210 - 50 L C 179.974 - 50 L CA 58.400 - 50 L CB 41.900 - 50 L CG 27.500 - 50 L N 120.600 - 51 R HN 6.930 - 51 R HA 4.280 - 51 R C 178.274 - 51 R CA 58.200 - 51 R CB 30.300 - 51 R N 116.600 - 52 K HN 8.520 - 52 K HA 3.870 - 52 K C 177.674 - 52 K CA 61.400 - 52 K CB 33.200 - 52 K N 119.900 - 53 S HN 8.620 - 53 S HA 4.410 - 53 S C 177.274 - 53 S CA 61.700 - 53 S CB 62.600 - 53 S N 112.200 - 54 E HN 7.690 - 54 E HA 4.220 - 54 E C 178.274 - 54 E CA 59.600 - 54 E CB 30.400 - 54 E CG 36.700 - 54 E N 123.800 - 55 L HN 8.360 - 55 L HA 4.000 - 55 L C 178.474 - 55 L CA 58.600 - 55 L CB 42.000 - 55 L CG 27.200 - 55 L N 118.400 - 56 E HN 8.680 - 56 E HA 3.800 - 56 E C 179.174 - 56 E CA 60.000 - 56 E CB 29.800 - 56 E CG 37.400 - 56 E N 116.600 - 57 Y HN 8.180 - 57 Y HA 4.380 - 57 Y C 177.274 - 57 Y CA 61.400 - 57 Y CB 37.900 - 57 Y N 122.100 - 58 Y HN 8.260 - 58 Y HA 4.110 - 58 Y C 179.874 - 58 Y CA 62.400 - 58 Y CB 38.800 - 58 Y N 116.300 - 59 A HN 9.000 - 59 A HA 4.060 - 59 A C 178.374 - 59 A CA 55.800 - 59 A CB 17.400 - 59 A N 124.300 - 60 M HN 8.210 - 60 M HA 4.200 - 60 M C 180.874 - 60 M CA 58.800 - 60 M CB 31.900 - 60 M CG 31.000 - 60 M N 119.900 - 61 L HN 7.940 - 61 L HA 3.980 - 61 L C 178.574 - 61 L CA 57.700 - 61 L CB 42.600 - 61 L CG 26.700 - 61 L N 120.000 - 62 S HN 7.570 - 62 S HA 4.500 - 62 S C 173.474 - 62 S CA 57.800 - 62 S CB 64.800 - 62 S N 109.800 - 63 K HN 7.880 - 63 K HA 4.000 - 63 K C 175.574 - 63 K CA 57.300 - 63 K CB 29.300 - 63 K CG 25.500 - 63 K N 120.600 - 64 T HN 8.840 - 64 T HA 4.260 - 64 T C 173.374 - 64 T CA 62.800 - 64 T CB 70.000 - 64 T N 118.200 - 65 K HN 8.180 - 65 K HA 4.080 - 65 K C 174.074 - 65 K CA 57.000 - 65 K CB 33.900 - 65 K CG 25.500 - 65 K N 127.500 - 66 V HN 8.110 - 66 V HA 4.470 - 66 V C 174.774 - 66 V CA 60.700 - 66 V CB 34.500 - 66 V N 121.300 - 67 Y HN 9.120 - 67 Y HA 4.720 - 67 Y C 173.174 - 67 Y CA 56.600 - 67 Y CB 41.100 - 67 Y N 128.100 - 68 Y HN 8.090 - 68 Y HA 4.600 - 68 Y C 174.074 - 68 Y CA 55.700 - 68 Y CB 36.900 - 68 Y N 127.200 - 69 F HN 8.360 - 69 F HA 4.600 - 69 F C 176.174 - 69 F CA 54.800 - 69 F CB 41.100 - 69 F N 126.400 - 70 Q HN 9.010 - 70 Q HA 4.150 - 70 Q C 175.874 - 70 Q CA 56.100 - 70 Q CB 27.300 - 70 Q CG 34.100 - 70 Q N 128.000 - 71 G HN 7.080 - 71 G HA2 3.770 - 71 G HA3 4.180 - 71 G C 172.574 - 71 G CA 44.600 - 71 G N 107.200 - 72 G HN 8.460 - 72 G HA2 4.470 - 72 G HA3 4.170 - 72 G C 173.774 - 72 G CA 44.700 - 72 G N 105.900 - 76 L HA 3.620 - 76 L C 177.674 - 76 L CA 57.200 - 76 L CB 39.200 - 76 L CG 33.000 - 76 L N 123.200 - 77 G HN 7.650 - 77 G HA2 4.040 - 77 G HA3 3.430 - 77 G C 175.874 - 77 G CA 47.700 - 77 G N 104.800 - 78 T HN 7.990 - 78 T HA 4.080 - 78 T C 177.874 - 78 T CA 66.600 - 78 T CB 68.600 - 78 T N 117.600 - 79 A HN 8.150 - 79 A HA 4.150 - 79 A CA 55.000 - 79 A CB 18.400 - 79 A N 125.200 - 80 V HA 4.310 - 80 V C 174.174 - 80 V CA 62.100 - 80 V CB 30.700 - 81 G HN 7.790 - 81 G HA2 3.920 - 81 G HA3 3.780 - 81 G C 174.574 - 81 G CA 45.400 - 81 G N 107.900 - 82 K HN 8.180 - 82 K HA 4.170 - 82 K C 176.674 - 82 K N 117.300 - 83 L HN 8.400 - 83 L HA 4.300 - 83 L C 175.874 - 83 L N 120.200 - 84 F HN 6.480 - 84 F HA 4.950 - 84 F C 173.874 - 84 F CA 53.900 - 84 F CB 40.900 - 84 F N 114.600 - 85 R HN 8.400 - 85 R HA 4.080 - 85 R C 174.774 - 85 R CA 58.900 - 85 R CB 31.100 - 85 R N 117.300 - 86 V HN 8.000 - 86 V HA 4.500 - 86 V C 173.574 - 86 V CA 62.500 - 86 V N 121.400 - 87 G HN 9.170 - 87 G HA2 3.920 - 87 G HA3 3.780 - 87 G C 173.574 - 87 G CA 46.000 - 87 G N 113.200 - 88 V HN 7.200 - 88 V HA 5.510 - 88 V C 171.474 - 88 V CA 59.000 - 88 V CB 33.700 - 88 V N 116.000 - 89 V HN 8.620 - 89 V HA 4.650 - 89 V C 173.474 - 89 V CA 60.100 - 89 V CB 36.300 - 89 V N 125.200 - 90 S HN 8.790 - 90 S HA 5.350 - 90 S C 174.074 - 90 S CA 54.900 - 90 S CB 65.300 - 90 S N 119.600 - 91 I HN 9.180 - 91 I HA 4.180 - 91 I C 173.574 - 91 I CA 60.500 - 91 I CB 37.100 - 91 I N 126.000 - 92 L HN 8.720 - 92 L HA 4.750 - 92 L C 176.874 - 92 L CA 56.500 - 92 L CB 42.000 - 92 L CG 28.800 - 92 L N 129.100 - 93 E HN 8.210 - 93 E HA 4.590 - 93 E C 175.874 - 93 E CA 55.800 - 93 E CB 33.600 - 93 E CG 36.100 - 93 E N 116.200 - 94 A HN 9.270 - 94 A HA 4.020 - 94 A C 177.974 - 94 A CA 53.800 - 94 A CB 20.100 - 94 A N 124.800 - 95 G HN 8.510 - 95 G HA2 3.780 - 95 G HA3 3.690 - 95 G C 175.474 - 95 G CA 46.500 - 95 G N 105.700 - 96 D HN 8.830 - 96 D HA 4.630 - 96 D C 176.274 - 96 D CA 54.600 - 96 D CB 41.300 - 96 D N 124.500 - 97 S HN 7.720 - 97 S HA 4.440 - 97 S C 175.274 - 97 S CA 58.100 - 97 S CB 65.300 - 97 S N 112.100 - 98 D HN 8.450 - 98 D HA 4.810 - 98 D C 179.174 - 98 D CA 53.700 - 98 D CB 40.100 - 98 D N 126.300 - 99 I HN 7.890 - 99 I HA 3.740 - 99 I C 174.074 - 99 I CA 64.900 - 99 I CB 38.900 - 99 I N 119.300 - 100 L HN 8.560 - 100 L HA 4.160 - 100 L C 178.974 - 100 L CA 56.600 - 100 L CB 40.200 - 100 L N 116.600 - 101 T HN 7.670 - 101 T HA 4.500 - 101 T C 176.074 - 101 T CA 62.500 - 101 T CB 69.100 - 101 T N 108.000 - 102 T HN 7.460 - 102 T HA 4.440 - 102 T C 174.874 - 102 T CA 62.600 - 102 T CB 69.900 - 102 T N 110.800 - 103 L HN 7.610 - 103 L HA 4.410 - 103 L C 175.674 - 103 L CA 55.200 - 103 L CB 42.200 - 103 L CG 26.700 - 103 L N 122.100 - 104 A HN 7.810 - 104 A HA 4.180 - 104 A CA 53.900 - 104 A CB 20.700 - 104 A N 129.200 - -S2 -5 0.257231723196 S -6 0.332745822006 Q -7 0.555952065527 E -8 0.676216227593 S -9 0.793054210788 I -10 0.858172869291 N -11 0.877529872065 Q -12 0.882993301332 K -13 0.877644641145 L -14 0.882554414943 A -15 0.882785406687 L -16 0.881870321149 V -17 0.872162628291 I -18 0.858337224101 K -19 0.852032422226 S -20 0.859832999904 G -21 0.87817867911 K -22 0.892075413257 Y -23 0.888756117854 T -24 0.883422178573 L -25 0.888482363245 G -26 0.903779351331 Y -27 0.9207115888 K -28 0.92740925597 S -29 0.931697899889 T -30 0.921904725731 V -31 0.900155852586 K -32 0.872625844869 S -33 0.844914890157 L -34 0.820101084371 R -35 0.773712054222 Q -36 0.74966037245 G -37 0.730202853151 K -38 0.75330329085 S -39 0.793903021968 K -40 0.856032389353 L -41 0.901513978306 I -42 0.893091341672 I -43 0.835129364584 I -44 0.769125290754 A -45 0.732615613386 A -46 0.718068783112 N -47 0.751579166182 T -48 0.789735245443 P -49 0.849990013928 V -50 0.870778498935 L -51 0.878578763021 R -52 0.880071762009 K -53 0.877598092728 S -54 0.883897240793 E -55 0.883784253323 L -56 0.895674337433 E -57 0.891349150654 Y -58 0.897562182911 Y -59 0.884719328793 A -60 0.876287012025 M -61 0.848879617559 L -62 0.822791526606 S -63 0.802218184986 K -64 0.792685246104 T -65 0.804223144865 K -66 0.820456949365 V -67 0.838679218057 Y -68 0.828543676812 Y -69 0.81068441574 F -70 0.777921306258 Q -71 0.75468708278 G -72 0.727199412252 G -76 0.857482764492 L -77 0.878320194697 G -78 0.88962536691 T -79 0.854966583036 A -80 0.796776188036 V -81 0.742730084667 G -82 0.759122078675 K -83 0.806003366101 L -84 0.868704685863 F -85 0.844406516961 R -86 0.845920341743 V -87 0.851956388692 G -88 0.902719981558 V -89 0.905545017782 V -90 0.889485653849 S -91 0.836314326705 I -92 0.782838969178 L -93 0.738473220343 E -94 0.73678451401 A -95 0.750223537867 G -96 0.780542713436 D -97 0.800941992593 S -98 0.831896852034 D -99 0.843802989268 I -100 0.81439732372 L -101 0.747751669725 T -102 0.686633201118 T -103 0.641590107313 L -104 0.627735460762 A - -pH -6.50 diff --git a/train_model/shifts/4340.tab b/train_model/shifts/4340.tab deleted file mode 100644 index c9eaa0f..0000000 --- a/train_model/shifts/4340.tab +++ /dev/null @@ -1,944 +0,0 @@ - -DATA SEQUENCE EEASSTGRNF NVEKINGEWH TIILASDKRE KIEDNGNFRL FLEQIHVLEK -DATA SEQUENCE SLVLKFHTVR DEECSELSMV ADKTEKAGEY SVTYDGFNTF TIPKTDYDNF -DATA SEQUENCE LMAHLINEKD GETFQLMGLY GREPDLSSDI KERFAQLCEE HGILRENIID -DATA SEQUENCE LSNANRCLQA RE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 12 V HA 3.284 - 12 V HN 8.080 - 12 V C 175.100 - 12 V CA 63.900 - 12 V CB 31.600 - 12 V N 123.500 - 13 E HA 3.854 - 13 E HN 8.070 - 13 E C 179.100 - 13 E CA 59.100 - 13 E CB 28.400 - 13 E N 118.300 - 14 K HA 4.074 - 14 K HN 7.330 - 14 K C 178.000 - 14 K CA 57.200 - 14 K CB 31.300 - 14 K N 115.000 - 15 I HA 5.024 - 15 I HN 7.630 - 15 I C 174.500 - 15 I CA 61.500 - 15 I CB 37.700 - 15 I N 110.300 - 16 N HA 4.504 - 16 N HN 7.090 - 16 N C 176.700 - 16 N CA 54.600 - 16 N CB 41.200 - 16 N N 119.500 - 17 G HA2 4.504 - 17 G HN 9.350 - 17 G HA3 3.854 - 17 G C 172.200 - 17 G CA 44.300 - 17 G N 111.900 - 18 E HA 4.554 - 18 E HN 8.340 - 18 E C 175.600 - 18 E CA 56.600 - 18 E CB 30.400 - 18 E N 121.600 - 19 W HA 4.894 - 19 W HN 7.470 - 19 W C 172.800 - 19 W CA 55.300 - 19 W CB 37.000 - 19 W N 122.300 - 20 H HA 5.254 - 20 H HN 8.960 - 20 H C 176.900 - 20 H CA 54.600 - 20 H CB 32.900 - 20 H N 113.400 - 21 T HA 4.414 - 21 T HN 10.390 - 21 T C 172.500 - 21 T CA 64.700 - 21 T CB 69.500 - 21 T N 122.300 - 22 I HA 4.224 - 22 I HN 8.980 - 22 I C 174.300 - 22 I CA 60.700 - 22 I CB 37.000 - 22 I N 127.900 - 23 I HA 4.974 - 23 I HN 7.480 - 23 I C 174.300 - 23 I CA 59.300 - 23 I CB 41.600 - 23 I N 115.000 - 24 L HA 5.354 - 24 L HN 8.290 - 24 L C 173.900 - 24 L CA 53.300 - 24 L CB 46.900 - 24 L N 123.200 - 25 A HA 5.494 - 25 A HN 9.070 - 25 A C 175.900 - 25 A CA 50.300 - 25 A CB 26.300 - 25 A N 122.500 - 26 S HA 5.394 - 26 S HN 7.320 - 26 S C 173.400 - 26 S CA 55.800 - 26 S CB 66.300 - 26 S N 112.600 - 27 D HA 4.804 - 27 D HN 8.730 - 27 D C 176.200 - 27 D CA 54.600 - 27 D CB 39.600 - 27 D N 123.000 - 28 K HA 4.644 - 28 K HN 8.240 - 28 K C 175.800 - 28 K CA 55.200 - 28 K CB 32.200 - 28 K N 122.700 - 29 R HA 3.474 - 29 R HN 8.590 - 29 R C 177.000 - 29 R CA 60.000 - 29 R CB 30.400 - 29 R N 127.200 - 30 E HA 4.134 - 30 E HN 9.370 - 30 E C 178.300 - 30 E CA 58.500 - 30 E CB 27.900 - 30 E N 115.200 - 31 K HA 4.184 - 31 K HN 7.470 - 31 K C 177.000 - 31 K CA 56.500 - 31 K CB 31.800 - 31 K N 116.400 - 32 I HA 4.364 - 32 I HN 7.500 - 32 I C 175.100 - 32 I CA 60.600 - 32 I CB 38.600 - 32 I N 106.500 - 33 E HA 4.184 - 33 E HN 6.630 - 33 E C 175.300 - 33 E CA 56.100 - 33 E CB 30.600 - 33 E N 121.300 - 34 D HA 4.184 - 34 D HN 8.400 - 34 D C 177.000 - 34 D CA 57.400 - 34 D CB 40.700 - 34 D N 118.300 - 35 N HA 4.744 - 35 N HN 8.870 - 35 N C 175.200 - 35 N CA 53.800 - 35 N CB 37.700 - 35 N N 116.900 - 36 G HA2 4.184 - 36 G HN 8.770 - 36 G HA3 3.664 - 36 G C 176.400 - 36 G CA 44.900 - 36 G N 110.100 - 37 N HA 4.554 - 37 N HN 9.270 - 37 N C 175.500 - 37 N CA 54.000 - 37 N CB 36.900 - 37 N N 121.300 - 38 F HA 4.414 - 38 F HN 8.580 - 38 F C 174.300 - 38 F CA 57.800 - 38 F CB 37.000 - 38 F N 115.500 - 39 R HA 3.994 - 39 R HN 7.120 - 39 R C 172.600 - 39 R CA 54.600 - 39 R CB 27.700 - 39 R N 124.200 - 40 L HA 4.324 - 40 L HN 6.660 - 40 L C 176.100 - 40 L CA 52.700 - 40 L CB 44.800 - 40 L N 124.400 - 41 F HA 4.834 - 41 F HN 8.640 - 41 F C 174.900 - 41 F CA 56.600 - 41 F CB 36.400 - 41 F N 124.200 - 42 L HA 3.944 - 42 L HN 8.380 - 42 L C 174.600 - 42 L CA 55.900 - 42 L CB 42.500 - 42 L N 129.600 - 43 E HA 5.024 - 43 E HN 8.980 - 43 E C 177.000 - 43 E CA 55.700 - 43 E CB 32.300 - 43 E N 121.300 - 44 Q HA 5.254 - 44 Q HN 7.330 - 44 Q C 173.600 - 44 Q CA 54.200 - 44 Q CB 33.500 - 44 Q N 115.000 - 45 I HA 4.664 - 45 I HN 8.790 - 45 I C 175.200 - 45 I CA 60.600 - 45 I CB 40.000 - 45 I N 120.900 - 46 H HA 5.494 - 46 H HN 9.360 - 46 H C 174.100 - 46 H CA 53.100 - 46 H CB 31.300 - 46 H N 127.500 - 47 V HA 3.994 - 47 V HN 8.730 - 47 V C 174.900 - 47 V CA 63.400 - 47 V CB 31.900 - 47 V N 127.200 - 48 L HA 4.834 - 48 L HN 8.210 - 48 L C 176.200 - 48 L CA 53.100 - 48 L CB 42.800 - 48 L N 130.000 - 49 E HA 4.034 - 49 E HN 8.310 - 49 E C 178.200 - 49 E CA 60.000 - 49 E CB 29.500 - 49 E N 119.900 - 50 K HA 4.694 - 50 K HN 8.620 - 50 K C 175.200 - 50 K CA 55.200 - 50 K CB 33.400 - 50 K N 115.000 - 51 S HA 5.604 - 51 S HN 7.330 - 51 S C 172.100 - 51 S CA 57.000 - 51 S CB 66.400 - 51 S N 112.600 - 52 L HA 5.094 - 52 L HN 9.120 - 52 L C 175.400 - 52 L CA 52.900 - 52 L CB 45.000 - 52 L N 119.200 - 53 V HA 4.694 - 53 V HN 9.240 - 53 V C 175.000 - 53 V CA 61.900 - 53 V CB 32.300 - 53 V N 123.200 - 55 K C 174.100 - 55 K CA 54.800 - 55 K CB 34.100 - 55 K N 122.800 - 56 F HA 5.684 - 56 F HN 9.160 - 56 F C 176.700 - 56 F CA 55.400 - 56 F CB 44.100 - 56 F N 122.800 - 57 H HA 5.864 - 57 H HN 9.020 - 57 H C 174.100 - 57 H CA 56.300 - 57 H CB 32.700 - 57 H N 114.300 - 58 T HA 4.934 - 58 T HN 9.050 - 58 T C 172.500 - 58 T CA 59.600 - 58 T CB 70.600 - 58 T N 113.100 - 65 S HA 4.884 - 65 S HN 8.900 - 65 S C 172.900 - 65 S CA 57.400 - 65 S CB 64.900 - 65 S N 118.500 - 66 E HA 4.834 - 66 E HN 8.670 - 66 E C 175.600 - 66 E CA 55.900 - 66 E CB 31.800 - 66 E N 124.200 - 67 L HA 4.694 - 67 L HN 8.600 - 67 L C 174.100 - 67 L CA 55.000 - 67 L CB 45.300 - 67 L N 125.300 - 68 S HA 5.704 - 68 S HN 8.550 - 68 S C 173.400 - 68 S CA 56.500 - 68 S CB 65.100 - 68 S N 119.200 - 69 M HA 4.834 - 69 M HN 9.120 - 69 M C 173.400 - 69 M CA 54.400 - 69 M CB 36.800 - 69 M N 121.800 - 70 V HA 4.694 - 70 V HN 8.550 - 70 V C 174.100 - 70 V CA 61.500 - 70 V CB 32.700 - 70 V N 122.500 - 71 A HA 5.444 - 71 A HN 9.450 - 71 A C 176.200 - 71 A CA 48.800 - 71 A CB 21.000 - 71 A N 131.200 - 72 D HA 5.214 - 72 D HN 8.930 - 72 D C 176.200 - 72 D CA 53.800 - 72 D CB 43.700 - 72 D N 123.700 - 73 K HA 4.034 - 73 K HN 8.220 - 73 K C 177.600 - 73 K CA 57.200 - 73 K CB 32.900 - 73 K N 121.300 - 74 T HA 4.814 - 74 T HN 7.880 - 74 T C 174.400 - 74 T CA 60.000 - 74 T CB 69.300 - 74 T N 115.500 - 75 E HA 4.274 - 75 E HN 8.660 - 75 E C 176.500 - 75 E CA 57.100 - 75 E CB 29.000 - 75 E N 117.100 - 76 K HA 4.324 - 76 K HN 7.970 - 76 K C 175.600 - 76 K CA 55.000 - 76 K CB 32.700 - 76 K N 122.300 - 77 A HA 4.034 - 77 A HN 8.290 - 77 A C 178.300 - 77 A CA 53.100 - 77 A CB 17.800 - 77 A N 127.900 - 78 G HA2 3.714 - 78 G HN 8.370 - 78 G HA3 3.474 - 78 G C 172.300 - 78 G CA 46.000 - 78 G N 108.200 - 79 E HA 4.974 - 79 E HN 7.260 - 79 E C 174.100 - 79 E CA 54.000 - 79 E CB 32.400 - 79 E N 120.200 - 80 Y HA 5.214 - 80 Y HN 8.640 - 80 Y C 174.200 - 80 Y CA 55.900 - 80 Y CB 42.100 - 80 Y N 125.800 - 81 S HA 5.684 - 81 S HN 9.550 - 81 S C 173.600 - 81 S CA 55.500 - 81 S CB 67.000 - 81 S N 115.200 - 82 V HA 4.834 - 82 V HN 8.660 - 82 V C 174.900 - 82 V CA 60.400 - 82 V CB 35.700 - 82 V N 118.300 - 82 V C 174.900 - 83 T HA 4.884 - 83 T HN 9.330 - 83 T C 174.200 - 83 T CA 63.000 - 83 T CB 68.300 - 83 T N 128.600 - 84 Y HA 4.274 - 84 Y HN 8.580 - 84 Y C 172.500 - 84 Y CA 59.600 - 84 Y CB 38.400 - 84 Y N 128.600 - 85 D HA 3.994 - 85 D HN 8.550 - 85 D C 174.500 - 85 D CA 54.200 - 85 D CB 39.600 - 85 D N 130.000 - 86 G HA2 4.784 - 86 G HN 7.750 - 86 G HA3 3.714 - 86 G C 172.300 - 86 G CA 42.300 - 86 G N 102.800 - 87 F HA 4.994 - 87 F HN 8.760 - 87 F C 174.500 - 87 F CA 57.200 - 87 F CB 41.200 - 87 F N 120.600 - 88 N HA 6.284 - 88 N HN 8.030 - 88 N C 174.900 - 88 N CA 51.700 - 88 N CB 42.500 - 88 N N 123.000 - 89 T HA 5.344 - 89 T HN 8.720 - 89 T C 173.700 - 89 T CA 59.600 - 89 T CB 70.600 - 89 T N 113.800 - 90 F HA 6.004 - 90 F HN 9.390 - 90 F C 173.000 - 90 F CA 56.100 - 90 F CB 42.900 - 90 F N 120.900 - 91 T HA 4.884 - 91 T HN 8.720 - 91 T C 173.200 - 91 T CA 58.900 - 91 T CB 73.000 - 91 T N 111.000 - 92 I HA 5.334 - 92 I HN 8.140 - 92 I C 173.900 - 92 I CA 56.600 - 92 I CB 40.000 - 92 I N 119.200 - 93 P HA 4.554 - 93 P C 176.900 - 93 P CA 63.700 - 93 P CB 32.200 - 94 K HA 4.884 - 94 K HN 6.940 - 94 K C 174.000 - 94 K CA 55.900 - 94 K CB 36.600 - 94 K N 111.500 - 95 T HA 4.324 - 95 T HN 8.770 - 95 T C 169.500 - 95 T CA 59.400 - 95 T CB 69.900 - 95 T N 119.000 - 96 D HA 5.214 - 96 D HN 6.900 - 96 D C 179.300 - 96 D CA 52.000 - 96 D CB 42.300 - 96 D N 124.900 - 97 Y HA 3.894 - 97 Y HN 8.730 - 97 Y C 177.000 - 97 Y CA 63.900 - 97 Y CB 37.000 - 97 Y N 115.900 - 98 D HA 4.644 - 98 D HN 9.290 - 98 D C 175.800 - 98 D CA 54.800 - 98 D CB 42.500 - 98 D N 119.900 - 99 N HA 5.254 - 99 N HN 9.030 - 99 N C 174.200 - 99 N CA 56.100 - 99 N CB 41.800 - 99 N N 116.900 - 100 F HA 6.664 - 100 F HN 9.780 - 100 F C 173.500 - 100 F CA 55.800 - 100 F CB 45.300 - 100 F N 117.600 - 101 L HA 4.274 - 101 L HN 9.320 - 101 L C 173.600 - 101 L CA 56.500 - 101 L CB 44.800 - 101 L N 126.500 - 102 M HA 5.964 - 102 M HN 9.100 - 102 M C 173.300 - 102 M CA 54.400 - 102 M CB 33.400 - 102 M N 125.600 - 103 A HA 5.444 - 103 A HN 9.330 - 103 A C 175.300 - 103 A CA 49.900 - 103 A CB 22.400 - 103 A N 123.000 - 104 H HA 5.494 - 104 H HN 8.580 - 104 H C 172.000 - 104 H CA 54.200 - 104 H CB 34.300 - 104 H N 121.600 - 105 L HA 5.494 - 105 L HN 9.570 - 105 L C 173.700 - 105 L CA 53.300 - 105 L CB 46.200 - 105 L N 131.700 - 106 I HA 4.554 - 106 I HN 8.960 - 106 I C 174.700 - 106 I CA 60.000 - 106 I CB 40.000 - 106 I N 125.100 - 107 N HA 5.164 - 107 N HN 8.320 - 107 N C 173.200 - 107 N CA 52.400 - 107 N CB 43.200 - 107 N N 128.600 - 108 E HA 5.114 - 108 E HN 8.880 - 108 E C 175.100 - 108 E CA 54.700 - 108 E CB 32.700 - 108 E N 124.400 - 109 K HA 4.504 - 109 K HN 8.640 - 109 K C 175.900 - 109 K CA 56.600 - 109 K CB 34.500 - 109 K N 126.300 - 110 D HA 4.364 - 110 D HN 9.440 - 110 D C 175.700 - 110 D CA 55.300 - 110 D CB 39.600 - 110 D N 128.900 - 111 G HA2 4.274 - 111 G HN 8.770 - 111 G HA3 3.714 - 111 G C 173.900 - 111 G CA 45.300 - 111 G N 104.900 - 112 E HA 4.834 - 112 E HN 7.950 - 112 E C 176.400 - 112 E CA 54.400 - 112 E CB 32.000 - 112 E N 120.600 - 113 T HA 6.004 - 113 T HN 8.660 - 113 T C 174.000 - 113 T CA 59.300 - 113 T CB 72.000 - 113 T N 117.600 - 114 F HA 5.114 - 114 F HN 8.440 - 114 F C 171.300 - 114 F CA 56.600 - 114 F CB 41.000 - 114 F N 120.900 - 115 Q HA 5.354 - 115 Q HN 10.000 - 115 Q C 174.000 - 115 Q CA 53.300 - 115 Q CB 34.300 - 115 Q N 118.500 - 116 L HA 5.394 - 116 L HN 9.530 - 116 L C 174.700 - 116 L CA 53.100 - 116 L CB 46.600 - 116 L N 126.000 - 117 M HA 5.724 - 117 M HN 9.440 - 117 M C 174.600 - 117 M CA 53.500 - 117 M CB 36.600 - 117 M N 125.100 - 118 G HA2 5.164 - 118 G HN 8.940 - 118 G HA3 3.604 - 118 G C 170.100 - 118 G CA 44.000 - 118 G N 109.100 - 119 L HA 4.694 - 119 L HN 8.310 - 119 L C 173.200 - 119 L CA 52.200 - 119 L CB 42.100 - 119 L N 124.400 - 120 Y HA 5.724 - 120 Y HN 9.390 - 120 Y C 174.900 - 120 Y CA 55.500 - 120 Y CB 40.500 - 120 Y N 126.800 - 121 G HA2 6.194 - 121 G HN 9.580 - 121 G HA3 4.034 - 121 G C 174.700 - 121 G CA 43.600 - 121 G N 108.400 - 122 R HA 3.944 - 122 R HN 8.360 - 122 R C 177.400 - 122 R CA 56.100 - 122 R CB 30.800 - 122 R N 122.300 - 123 E HA 4.644 - 123 E HN 8.370 - 123 E N 118.800 - 124 P HA 3.754 - 124 P C 174.200 - 124 P CA 63.200 - 124 P CB 31.100 - 125 D HA 4.934 - 125 D HN 7.170 - 125 D C 174.500 - 125 D CA 52.000 - 125 D CB 43.400 - 125 D N 114.100 - 126 L HA 4.884 - 126 L HN 8.460 - 126 L C 175.500 - 126 L CA 52.400 - 126 L CB 48.900 - 126 L N 119.500 - 127 S HA 4.364 - 127 S HN 8.160 - 127 S C 175.500 - 127 S CA 57.800 - 127 S CB 64.000 - 127 S N 114.500 - 128 S HA 4.044 - 128 S HN 8.930 - 128 S C 176.200 - 128 S CA 61.500 - 128 S CB 61.500 - 128 S N 118.100 - 129 D HA 4.414 - 129 D HN 8.500 - 129 D C 178.500 - 129 D CA 56.600 - 129 D CB 39.800 - 129 D N 120.800 - 130 I HA 3.474 - 130 I HN 7.370 - 130 I C 177.800 - 130 I CA 63.500 - 130 I CB 36.600 - 130 I N 121.600 - 131 K HA 3.714 - 131 K HN 7.550 - 131 K C 178.900 - 131 K CA 60.700 - 131 K CB 31.500 - 131 K N 119.500 - 132 E HA 4.364 - 132 E HN 8.210 - 132 E C 178.400 - 132 E CA 58.100 - 132 E CB 28.500 - 132 E N 120.900 - 133 R HA 4.034 - 133 R HN 7.770 - 133 R C 179.700 - 133 R CA 59.000 - 133 R CB 29.700 - 133 R N 120.900 - 134 F HA 4.274 - 134 F HN 8.380 - 134 F C 176.300 - 134 F CA 60.900 - 134 F CB 39.300 - 134 F N 120.200 - 135 A HA 3.804 - 135 A HN 8.230 - 135 A C 179.400 - 135 A CA 55.500 - 135 A CB 17.200 - 135 A N 124.200 - 136 Q HA 4.084 - 136 Q HN 7.970 - 136 Q C 178.500 - 136 Q CA 58.500 - 136 Q CB 27.600 - 136 Q N 116.900 - 137 L HA 4.184 - 137 L HN 7.520 - 137 L C 179.700 - 137 L CA 57.400 - 137 L CB 41.200 - 137 L N 122.800 - 138 C HA 3.894 - 138 C HN 8.010 - 138 C C 177.700 - 138 C CA 64.100 - 138 C CB 25.500 - 138 C N 118.800 - 139 E HA 4.034 - 139 E HN 8.020 - 139 E C 180.900 - 139 E CA 59.600 - 139 E CB 29.300 - 139 E N 121.600 - 140 E HA 4.034 - 140 E HN 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149 I CB 40.000 - 149 I N 128.600 - 150 D HA 4.884 - 150 D HN 8.670 - 150 D C 176.700 - 150 D CA 54.000 - 150 D CB 40.200 - 150 D N 127.500 - 151 L HA 4.694 - 151 L HN 8.930 - 151 L C 177.400 - 151 L CA 54.000 - 151 L CB 42.500 - 151 L N 130.300 - 152 S HA 4.254 - 152 S HN 9.000 - 152 S C 174.900 - 152 S CA 61.500 - 152 S CB 63.000 - 152 S N 119.000 - -S2 -12 0.889910636565 V -13 0.890851488495 E -14 0.878431166914 K -15 0.872559863541 I -16 0.842649265169 N -17 0.836955830451 G -18 0.836689568146 E -19 0.87053604014 W -20 0.885420951628 H -21 0.898633808893 T -22 0.899449422923 I -23 0.914669442064 I -24 0.924480975508 L -25 0.921348276913 A -26 0.889377392985 S -27 0.857049988859 D -28 0.850220735766 K -29 0.86081979507 R -30 0.867851990665 E -31 0.839701483737 K -32 0.837697009366 I -33 0.82603377384 E -34 0.838948949701 D -35 0.792835266559 N -36 0.782200717702 G -37 0.777432607011 N -38 0.814798531574 F -39 0.837239275628 R -40 0.838974077381 L -41 0.832800333103 F -42 0.844227750247 L -43 0.863916615008 E -44 0.886928510016 Q -45 0.866957697335 I -46 0.85604364231 H -47 0.842545571817 V -48 0.855447437339 L -49 0.871461145169 E -50 0.891545957902 K -51 0.905427329988 S -52 0.903710803033 L -53 0.89585419065 V -55 0.900777923386 K -56 0.907134545175 F -57 0.9016975445 H -58 0.894687528667 T -65 0.802502090293 S -66 0.815659796056 E -67 0.848631803519 L -68 0.877350859868 S -69 0.890398913344 M -70 0.892925584014 V -71 0.887827317407 A -72 0.850163132641 D -73 0.794087998318 K -74 0.752103419616 T -75 0.702199188926 E -76 0.691824310207 K -77 0.708476589136 A -78 0.779563884221 G -79 0.853197962105 E -80 0.895079279799 Y -81 0.913103501244 S -82 0.905723972051 V -83 0.894307107948 T -84 0.883199516906 Y -85 0.873256088803 D -86 0.873086912323 G -87 0.876839114889 F -88 0.898980967989 N -89 0.912659116418 T -90 0.922151731536 F -91 0.901442974446 T -92 0.888609911096 I -93 0.876609572535 P -94 0.893321209959 K -95 0.906902490174 T -96 0.914254241469 D -97 0.904866801445 Y -98 0.903710522063 D -99 0.910304805179 N -100 0.926036034581 F -101 0.927917850952 L -102 0.930641925299 M -103 0.930021038048 A -104 0.927721002561 H -105 0.920262907247 L -106 0.897728947205 I -107 0.869359076396 N -108 0.845619751376 E -109 0.809490546038 K -110 0.795625352081 D -111 0.79727000136 G -112 0.841328994018 E -113 0.888744805647 T -114 0.920767305323 F -115 0.934915560715 Q -116 0.934484573219 L -117 0.931289118698 M -118 0.924813569493 G -119 0.923231735126 L -120 0.916232888691 Y -121 0.892219003417 G -122 0.850812914662 R -123 0.828029553974 E -124 0.83769675003 P -125 0.850873084529 D -126 0.859834849542 L -127 0.847159001893 S -128 0.861790315655 S -129 0.878691546064 D -130 0.894483003635 I -131 0.897488806467 K -132 0.878927090129 E -133 0.872738347854 R -134 0.860407034026 F -135 0.863160582651 A -136 0.870758612105 Q -137 0.889596294428 L -138 0.907675692736 C -139 0.898363290539 E -140 0.840708264431 E -141 0.786661291496 H -142 0.743946503761 G -143 0.763595240325 I -144 0.780179911914 L -145 0.811551302574 R -146 0.78500532506 E -147 0.783646489281 N -148 0.771415143983 I -149 0.79527779009 I -150 0.799426416647 D -151 0.812291384822 L -152 0.810987401052 S - -pH -7.20 diff --git a/train_model/shifts/4354.tab b/train_model/shifts/4354.tab deleted file mode 100644 index a843079..0000000 --- a/train_model/shifts/4354.tab +++ /dev/null @@ -1,2042 +0,0 @@ -REMARK 1 K CA 56.361 87.103 28.768 -REMARK 1 K CB 32.787 87.103 28.768 -REMARK 1 K C 176.487 87.103 28.768 -REMARK 3 E N 123.314 72.503 28.768 -REMARK 3 E HN 8.519 72.503 28.768 -REMARK 3 E CA 56.224 72.503 28.768 -REMARK 3 E CB 30.880 72.503 28.768 -REMARK 3 E C 176.080 72.503 28.768 -REMARK 4 E N 122.972 61.983 28.768 -REMARK 4 E HN 8.476 61.983 28.768 -REMARK 4 E CA 56.776 61.983 28.768 -REMARK 4 E CB 30.093 61.983 28.768 -REMARK 4 E C 176.958 61.983 28.768 -REMARK 5 G N 111.044 53.100 28.768 -REMARK 5 G HN 8.574 53.100 28.768 -REMARK 5 G CA 45.796 53.100 28.768 -REMARK 5 G C 172.296 53.100 28.768 -REMARK 6 K N 119.967 47.740 28.768 -REMARK 6 K HN 7.707 47.740 28.768 -REMARK 6 K CA 55.039 47.740 28.768 -REMARK 6 K CB 35.020 47.740 28.768 -REMARK 6 K C 173.561 47.740 28.768 -REMARK 26 K N 123.385 48.167 28.768 -REMARK 26 K HN 7.638 48.167 28.768 -REMARK 26 K CA 59.738 48.167 28.768 -REMARK 26 K CB 31.886 48.167 28.768 -REMARK 26 K C 178.156 48.167 28.768 -REMARK 27 F N 120.760 48.810 28.768 -REMARK 27 F HN 8.061 48.810 28.768 -REMARK 27 F CA 61.454 48.810 28.768 -REMARK 27 F CB 39.173 48.810 28.768 -REMARK 27 F C 178.994 48.810 28.768 -REMARK 28 E N 124.805 54.300 28.768 -REMARK 28 E HN 8.892 54.300 28.768 -REMARK 28 E CA 59.142 54.300 28.768 -REMARK 28 E CB 29.714 54.300 28.768 -REMARK 28 E C 179.887 54.300 28.768 -REMARK 29 K N 122.559 58.887 28.768 -REMARK 29 K HN 8.081 58.887 28.768 -REMARK 29 K CA 59.338 58.887 28.768 -REMARK 29 K CB 31.258 58.887 28.768 -REMARK 29 K C 178.362 58.887 28.768 -REMARK 30 D N 117.028 58.227 28.768 -REMARK 30 D HN 7.559 58.227 28.768 -REMARK 30 D CA 56.545 58.227 28.768 -REMARK 30 D CB 40.942 58.227 28.768 -REMARK 30 D C 178.297 58.227 28.768 -REMARK 31 T N 107.864 54.000 28.768 -REMARK 31 T HN 7.908 54.000 28.768 -REMARK 31 T CA 62.797 54.000 28.768 -REMARK 31 T CB 72.213 54.000 28.768 -REMARK 31 T C 176.236 54.000 28.768 -REMARK 32 G N 113.348 52.133 28.768 -REMARK 32 G HN 8.587 52.133 28.768 -REMARK 32 G CA 45.454 52.133 28.768 -REMARK 32 G C 173.493 52.133 28.768 -REMARK 33 I N 124.879 48.680 28.768 -REMARK 33 I HN 7.739 48.680 28.768 -REMARK 33 I CA 58.827 48.680 28.768 -REMARK 33 I CB 35.709 48.680 28.768 -REMARK 33 I C 173.754 48.680 28.768 -REMARK 52 A N 118.237 48.403 28.768 -REMARK 52 A HN 7.706 48.403 28.768 -REMARK 52 A CA 53.186 48.403 28.768 -REMARK 52 A CB 18.159 48.403 28.768 -REMARK 52 A C 178.460 48.403 28.768 -REMARK 53 T N 106.999 52.260 28.768 -REMARK 53 T HN 7.251 52.260 28.768 -REMARK 53 T CA 61.614 52.260 28.768 -REMARK 53 T CB 70.025 52.260 28.768 -REMARK 53 T C 175.282 52.260 28.768 -REMARK 54 G N 109.686 52.890 28.768 -REMARK 54 G HN 7.843 52.890 28.768 -REMARK 54 G CA 45.598 52.890 28.768 -REMARK 54 G C 173.537 52.890 28.768 -REMARK 55 D N 119.914 52.160 28.768 -REMARK 55 D HN 7.555 52.160 28.768 -REMARK 55 D CA 53.515 52.160 28.768 -REMARK 55 D CB 42.233 52.160 28.768 -REMARK 55 D C 175.217 52.160 28.768 -REMARK 80 T N 113.374 51.470 28.768 -REMARK 80 T HN 8.734 51.470 28.768 -REMARK 80 T CA 57.836 51.470 28.768 -REMARK 80 T CB 69.262 51.470 28.768 -REMARK 81 P CA 62.371 55.463 28.768 -REMARK 81 P CB 31.615 55.463 28.768 -REMARK 81 P C 177.460 55.463 28.768 -REMARK 82 D N 124.275 55.610 28.768 -REMARK 82 D HN 9.062 55.610 28.768 -REMARK 82 D CA 53.544 55.610 28.768 -REMARK 82 D CB 41.524 55.610 28.768 -REMARK 83 K CA 59.800 53.573 28.768 -REMARK 83 K CB 31.661 53.573 28.768 -REMARK 83 K C 177.610 53.573 28.768 -REMARK 84 A N 120.070 48.553 28.768 -REMARK 84 A HN 8.193 48.553 28.768 -REMARK 84 A CA 54.801 48.553 28.768 -REMARK 84 A CB 17.482 48.553 28.768 -REMARK 84 A C 180.266 48.553 28.768 -REMARK 173 N CA 54.113 55.120 28.768 -REMARK 173 N CB 37.259 55.120 28.768 -REMARK 173 N C 175.316 55.120 28.768 -REMARK 174 G N 102.650 50.817 28.768 -REMARK 174 G HN 7.452 50.817 28.768 -REMARK 174 G CA 45.654 50.817 28.768 -REMARK 174 G C 173.118 50.817 28.768 - -DATA SEQUENCE KTEEGKLVIW INGDKGYNGL AEVGKKFEKD TGIKVTVEHP DKLEEKFPQV -DATA SEQUENCE AATGDGPDII FWAHDRFGGY AQSGLLAEIT PDKAFQDKLY PFTWDAVRYN -DATA SEQUENCE GKLIAYPIAV EALSLIYNKD LLPNPPKTWE EIPALDKELK AKGKSALMFN -DATA SEQUENCE LQEPYFTWPL IAADGGYAFK YENGKYDIKD VGVDNAGAKA GLTFLVDLIK -DATA SEQUENCE NKHMNADTDY SIAEAAFNKG ETAMTINGPW AWSNIDTSKV NYGVTVLPTF -DATA SEQUENCE KGQPSKPFVG VLSAGINAAS PNKELAKEFL ENYLLTDEGL EAVNKDKPLG -DATA SEQUENCE AVALKSYEEE LAKDPRIAAT MENAQKGEIM PNIPQMSAFW YAVRTAVINA -DATA SEQUENCE ASGRQTVDEA LKDAQTRITK -DATA SEQUENCE ASGRQTVDEA LKDAQTRITK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 7 L N 119.352 - 7 L HN 8.385 - 7 L CA 53.343 - 7 L CB 46.706 - 7 L CG 26.429 - 7 L C 175.306 - 8 V N 126.199 - 8 V HN 10.009 - 8 V CA 62.005 - 8 V CB 34.358 - 8 V C 175.899 - 9 I N 129.113 - 9 I HN 9.117 - 9 I CA 60.083 - 9 I CB 41.506 - 9 I C 174.708 - 10 W N 127.424 - 10 W HN 9.036 - 10 W CA 54.108 - 10 W CB 32.753 - 10 W C 174.114 - 11 I N 122.648 - 11 I HN 8.701 - 11 I CA 59.998 - 11 I CB 41.865 - 11 I C 171.146 - 12 N N 123.254 - 12 N HN 8.854 - 12 N CA 54.301 - 12 N CB 39.801 - 12 N C 177.394 - 13 G N 107.186 - 13 G HN 8.224 - 13 G CA 45.762 - 13 G C 173.237 - 14 D N 117.421 - 14 D HN 7.923 - 14 D CA 53.005 - 14 D CB 39.732 - 14 D C 176.166 - 15 K N 119.307 - 15 K HN 7.558 - 15 K CA 53.069 - 15 K CB 33.309 - 15 K C 177.493 - 16 G N 108.620 - 16 G HN 8.732 - 16 G CA 47.445 - 16 G C 175.695 - 17 Y N 121.170 - 17 Y HN 8.203 - 17 Y CA 59.637 - 17 Y CB 37.620 - 17 Y C 177.159 - 18 N N 124.105 - 18 N HN 8.095 - 18 N CA 56.109 - 18 N CB 37.465 - 18 N C 179.026 - 19 G N 112.260 - 19 G HN 8.929 - 19 G CA 46.815 - 19 G C 175.963 - 20 L N 122.440 - 20 L HN 8.302 - 20 L CA 57.588 - 20 L CB 41.837 - 20 L CG 26.901 - 20 L C 178.749 - 21 A N 121.741 - 21 A HN 8.074 - 21 A CA 55.152 - 21 A CB 17.684 - 21 A C 180.632 - 22 E N 121.096 - 22 E HN 7.792 - 22 E CA 59.762 - 22 E CB 28.800 - 22 E C 180.165 - 23 V N 123.681 - 23 V HN 7.811 - 23 V CA 66.982 - 23 V CB 32.040 - 23 V C 179.474 - 24 G N 107.384 - 24 G HN 8.696 - 24 G CA 46.986 - 24 G C 175.160 - 25 K N 123.371 - 25 K HN 8.278 - 25 K CA 59.321 - 25 K CB 32.116 - 25 K C 179.519 - 34 K N 125.258 - 34 K HN 7.701 - 34 K CA 56.567 - 34 K CB 33.134 - 34 K C 175.662 - 35 V N 125.434 - 35 V HN 8.461 - 35 V CA 61.291 - 35 V CB 33.745 - 35 V C 175.752 - 36 T N 125.791 - 36 T HN 9.115 - 36 T CA 61.397 - 36 T CB 71.054 - 36 T C 172.635 - 37 V N 128.024 - 37 V HN 8.859 - 37 V CA 61.697 - 37 V CB 33.063 - 37 V C 175.304 - 38 E N 127.619 - 38 E HN 9.613 - 38 E CA 54.306 - 38 E CB 33.347 - 38 E C 173.473 - 39 H N 115.929 - 39 H HN 8.300 - 39 H CA 51.227 - 39 H CB 28.578 - 40 P CA 62.303 - 40 P CB 31.084 - 40 P C 176.717 - 41 D N 121.815 - 41 D HN 8.203 - 41 D CA 54.726 - 41 D CB 41.037 - 41 D C 176.438 - 42 K N 119.975 - 42 K HN 8.752 - 42 K CA 56.521 - 42 K CB 29.774 - 42 K C 178.413 - 43 L N 120.668 - 43 L HN 7.413 - 43 L CA 59.461 - 43 L CB 41.316 - 43 L CG 26.384 - 43 L C 175.926 - 44 E N 124.456 - 44 E HN 10.393 - 44 E CA 57.110 - 44 E CB 24.963 - 44 E C 178.518 - 45 E N 121.322 - 45 E HN 7.330 - 45 E CA 56.595 - 45 E CB 30.236 - 45 E C 178.236 - 46 K N 120.873 - 46 K HN 8.205 - 46 K CA 58.481 - 46 K CB 33.697 - 46 K C 179.077 - 47 F N 117.804 - 47 F HN 8.569 - 47 F CA 63.293 - 47 F CB 36.116 - 48 P CA 65.516 - 48 P CB 30.492 - 48 P C 177.812 - 49 Q N 115.303 - 49 Q HN 6.940 - 49 Q CA 57.937 - 49 Q CB 28.822 - 49 Q C 178.330 - 50 V N 110.838 - 50 V HN 7.569 - 50 V CA 62.020 - 50 V CB 33.073 - 50 V C 178.098 - 51 A N 125.583 - 51 A HN 8.075 - 51 A CA 55.015 - 51 A CB 18.044 - 51 A C 179.853 - 56 G N 107.080 - 56 G HN 8.149 - 56 G CA 43.393 - 57 P CA 61.832 - 57 P CB 31.024 - 57 P C 174.969 - 58 D N 118.572 - 58 D HN 8.711 - 58 D CA 58.122 - 58 D CB 43.710 - 58 D C 175.574 - 59 I N 115.142 - 59 I HN 7.621 - 59 I CA 59.050 - 59 I CB 43.164 - 59 I C 173.679 - 60 I N 124.988 - 60 I HN 8.880 - 60 I CA 58.090 - 60 I CB 41.918 - 60 I C 172.861 - 61 F N 126.699 - 61 F HN 8.630 - 61 F CA 55.634 - 61 F CB 42.047 - 61 F C 176.609 - 62 W N 121.956 - 62 W HN 9.168 - 62 W CA 57.217 - 62 W CB 31.685 - 62 W C 173.583 - 63 A N 126.831 - 63 A HN 6.387 - 63 A CA 53.863 - 63 A CB 19.005 - 63 A C 179.670 - 64 H N 116.852 - 64 H HN 8.096 - 64 H CA 60.133 - 64 H CB 30.162 - 64 H C 178.321 - 65 D N 119.901 - 65 D HN 7.714 - 65 D CA 56.513 - 65 D CB 39.066 - 65 D C 177.703 - 66 R N 117.748 - 66 R HN 7.008 - 66 R CA 54.874 - 66 R CB 30.236 - 66 R C 177.414 - 67 F N 117.204 - 67 F HN 7.641 - 67 F CA 58.017 - 67 F CB 36.512 - 67 F C 177.891 - 68 G N 108.076 - 68 G HN 7.341 - 68 G CA 46.910 - 68 G C 175.767 - 69 G N 108.264 - 69 G HN 7.737 - 69 G CA 46.237 - 69 G C 177.226 - 70 Y N 119.724 - 70 Y HN 6.885 - 70 Y CA 56.932 - 70 Y CB 35.769 - 70 Y C 178.164 - 71 A N 123.428 - 71 A HN 8.586 - 71 A CA 54.310 - 71 A CB 18.189 - 71 A C 182.036 - 72 Q N 123.175 - 72 Q HN 8.623 - 72 Q CA 58.564 - 72 Q CB 27.865 - 72 Q C 177.698 - 73 S N 112.680 - 73 S HN 7.318 - 73 S CA 58.959 - 73 S CB 64.048 - 73 S C 173.671 - 74 G N 109.987 - 74 G HN 8.036 - 74 G CA 45.687 - 74 G C 176.090 - 75 L N 114.431 - 75 L HN 7.829 - 75 L CA 55.552 - 75 L CB 43.111 - 75 L CG 26.164 - 75 L C 177.621 - 76 L N 116.695 - 76 L HN 7.426 - 76 L CA 52.535 - 76 L CB 44.039 - 76 L CG 27.105 - 76 L C 176.629 - 77 A N 126.643 - 77 A HN 9.024 - 77 A CA 51.010 - 77 A CB 19.190 - 77 A C 176.361 - 78 E N 121.568 - 78 E HN 8.186 - 78 E CA 56.329 - 78 E CB 29.623 - 78 E C 176.687 - 79 I N 123.431 - 79 I HN 8.174 - 79 I CA 59.745 - 79 I CB 39.608 - 79 I C 175.597 - 85 F N 119.191 - 85 F HN 7.917 - 85 F CA 62.152 - 85 F CB 39.073 - 85 F C 178.234 - 86 Q N 117.810 - 86 Q HN 8.491 - 86 Q CA 59.693 - 86 Q CB 28.505 - 86 Q C 179.987 - 87 D N 117.542 - 87 D HN 8.064 - 87 D CA 55.953 - 87 D CB 40.882 - 87 D C 176.444 - 88 K N 117.831 - 88 K HN 7.791 - 88 K CA 58.150 - 88 K CB 32.323 - 88 K C 176.718 - 89 L N 120.689 - 89 L HN 7.650 - 89 L CA 53.412 - 89 L CB 43.118 - 89 L CG 28.675 - 89 L C 176.395 - 90 Y N 117.666 - 90 Y HN 7.717 - 90 Y CA 58.904 - 90 Y CB 38.978 - 91 P CA 66.787 - 91 P CB 31.823 - 91 P C 179.488 - 92 F N 113.355 - 92 F HN 8.008 - 92 F CA 59.132 - 92 F CB 36.705 - 92 F C 176.303 - 93 T N 111.703 - 93 T HN 7.103 - 93 T CA 64.653 - 93 T CB 67.203 - 93 T C 176.359 - 94 W N 120.482 - 94 W HN 6.663 - 94 W CA 58.385 - 94 W CB 29.384 - 94 W C 178.243 - 95 D N 116.174 - 95 D HN 7.254 - 95 D CA 57.095 - 95 D CB 39.916 - 95 D C 178.354 - 96 A N 119.258 - 96 A HN 6.996 - 96 A CA 53.657 - 96 A CB 18.051 - 96 A C 176.797 - 97 V N 106.708 - 97 V HN 6.974 - 97 V CA 59.861 - 97 V CB 31.353 - 97 V C 172.603 - 98 R N 121.934 - 98 R HN 7.037 - 98 R CA 54.855 - 98 R CB 31.944 - 98 R C 176.541 - 99 Y N 127.420 - 99 Y HN 9.686 - 99 Y CA 58.185 - 99 Y CB 41.824 - 100 N CA 53.689 - 100 N CB 37.128 - 100 N C 175.269 - 101 G N 102.860 - 101 G HN 8.591 - 101 G CA 44.852 - 101 G C 173.885 - 102 K N 121.843 - 102 K HN 7.759 - 102 K CA 54.589 - 102 K CB 35.058 - 102 K C 175.178 - 103 L N 124.024 - 103 L HN 8.948 - 103 L CA 55.094 - 103 L CB 42.749 - 103 L CG 26.545 - 103 L C 178.404 - 104 I N 113.363 - 104 I HN 8.806 - 104 I CA 59.757 - 104 I CB 39.669 - 104 I C 175.435 - 105 A N 117.874 - 105 A HN 7.669 - 105 A CA 52.039 - 105 A CB 22.271 - 105 A C 173.652 - 106 Y N 114.385 - 106 Y HN 8.958 - 106 Y CA 55.825 - 106 Y CB 39.938 - 107 P CA 62.334 - 107 P CB 33.184 - 107 P C 174.501 - 108 I N 116.070 - 108 I HN 8.500 - 108 I CA 60.981 - 108 I CB 38.242 - 108 I C 176.481 - 109 A N 118.966 - 109 A HN 7.872 - 109 A CA 50.638 - 109 A CB 23.485 - 109 A C 174.621 - 110 V N 121.602 - 110 V HN 8.759 - 110 V CA 62.081 - 110 V CB 34.939 - 110 V C 173.662 - 111 E N 124.152 - 111 E HN 9.559 - 111 E CA 54.944 - 111 E CB 33.359 - 111 E C 173.792 - 112 A N 118.114 - 112 A HN 6.379 - 112 A CA 50.842 - 112 A CB 22.354 - 112 A C 176.434 - 113 L N 123.630 - 113 L HN 8.420 - 113 L CA 55.043 - 113 L CB 43.922 - 113 L CG 25.644 - 113 L C 173.480 - 114 S N 108.644 - 114 S HN 7.464 - 114 S CA 56.983 - 114 S CB 67.279 - 114 S C 171.879 - 115 L N 122.751 - 115 L HN 7.280 - 115 L CA 54.308 - 115 L CB 44.208 - 115 L CG 27.212 - 115 L C 174.117 - 116 I N 130.218 - 116 I HN 8.642 - 116 I CA 60.120 - 116 I CB 38.711 - 116 I C 174.510 - 117 Y N 122.391 - 117 Y HN 9.057 - 117 Y CA 54.430 - 117 Y CB 42.215 - 117 Y C 172.822 - 118 N N 121.800 - 118 N HN 9.302 - 118 N CA 51.995 - 118 N CB 37.712 - 118 N C 175.644 - 119 K N 126.120 - 119 K HN 8.786 - 119 K CA 58.679 - 119 K CB 32.945 - 119 K C 177.556 - 120 D N 116.264 - 120 D HN 8.146 - 120 D CA 56.201 - 120 D CB 40.395 - 120 D C 177.516 - 121 L N 118.431 - 121 L HN 7.112 - 121 L CA 55.337 - 121 L CB 44.558 - 121 L CG 26.648 - 121 L C 176.605 - 122 L N 120.503 - 122 L HN 8.319 - 122 L CA 51.627 - 122 L CB 44.547 - 122 L CG 26.632 - 123 P CA 62.361 - 123 P CB 32.025 - 123 P C 177.460 - 124 N N 124.275 - 124 N HN 9.062 - 124 N CA 53.394 - 124 N CB 41.534 - 126 P CA 62.344 - 126 P CB 31.563 - 126 P C 175.973 - 127 K N 119.129 - 127 K HN 8.117 - 127 K CA 56.535 - 127 K CB 33.552 - 127 K C 177.290 - 128 T N 109.336 - 128 T HN 7.863 - 128 T CA 59.974 - 128 T CB 71.920 - 128 T C 174.475 - 129 W N 124.471 - 129 W HN 10.152 - 129 W CA 60.823 - 129 W CB 28.530 - 129 W C 179.788 - 130 E N 118.649 - 130 E HN 10.571 - 130 E CA 61.722 - 130 E CB 28.404 - 130 E C 178.506 - 131 E N 117.300 - 131 E HN 7.595 - 131 E CA 57.124 - 131 E CB 31.480 - 131 E C 176.867 - 132 I N 122.212 - 132 I HN 8.186 - 132 I CA 66.968 - 132 I CB 34.604 - 133 P CA 67.046 - 133 P CB 30.847 - 133 P C 177.588 - 134 A N 118.730 - 134 A HN 7.803 - 134 A CA 55.174 - 134 A CB 18.174 - 134 A C 181.124 - 135 L N 120.669 - 135 L HN 7.602 - 135 L CA 57.309 - 135 L CB 42.492 - 135 L CG 26.809 - 135 L C 179.134 - 136 D N 119.191 - 136 D HN 8.817 - 136 D CA 58.838 - 136 D CB 41.849 - 136 D C 177.260 - 137 K N 117.927 - 137 K HN 8.029 - 137 K CA 60.329 - 137 K CB 32.378 - 137 K C 179.715 - 138 E N 119.214 - 138 E HN 7.467 - 138 E CA 59.188 - 138 E CB 29.636 - 138 E C 179.634 - 139 L N 121.860 - 139 L HN 8.396 - 139 L CA 57.876 - 139 L CB 40.882 - 139 L CG 27.815 - 139 L C 180.538 - 140 K N 124.752 - 140 K HN 9.247 - 140 K CA 58.854 - 140 K CB 32.253 - 140 K C 181.466 - 141 A N 122.654 - 141 A HN 7.255 - 141 A CA 54.368 - 141 A CB 18.049 - 141 A C 178.511 - 142 K N 116.431 - 142 K HN 7.636 - 142 K CA 54.993 - 142 K CB 32.724 - 142 K C 176.632 - 143 G N 108.397 - 143 G HN 7.870 - 143 G CA 45.400 - 143 G C 174.204 - 144 K N 120.536 - 144 K HN 7.849 - 144 K CA 53.310 - 144 K CB 35.507 - 144 K C 173.706 - 145 S N 110.121 - 145 S HN 7.567 - 145 S CA 56.477 - 145 S CB 66.419 - 145 S C 174.560 - 146 A N 123.468 - 146 A HN 9.573 - 146 A CA 55.633 - 146 A CB 18.215 - 146 A C 175.800 - 147 L N 117.475 - 147 L HN 8.663 - 147 L CA 54.316 - 147 L CB 46.018 - 147 L CG 28.003 - 147 L C 174.960 - 148 M N 122.233 - 148 M HN 8.177 - 148 M CA 55.792 - 148 M CB 38.054 - 148 M C 174.185 - 149 F N 120.734 - 149 F HN 8.566 - 149 F CA 55.584 - 149 F CB 41.420 - 149 F C 171.466 - 150 N N 116.516 - 150 N HN 8.651 - 150 N CA 53.191 - 150 N CB 37.226 - 150 N C 172.489 - 151 L N 123.693 - 151 L HN 7.303 - 151 L CA 54.363 - 151 L CB 42.400 - 151 L CG 26.356 - 151 L C 177.881 - 152 Q N 113.679 - 152 Q HN 7.930 - 152 Q CA 55.569 - 152 Q CB 28.642 - 152 Q C 175.978 - 153 E N 114.372 - 153 E HN 6.448 - 153 E CA 51.376 - 153 E CB 33.306 - 154 P CA 63.612 - 154 P CB 32.447 - 154 P C 176.798 - 155 Y N 118.364 - 155 Y HN 7.929 - 155 Y CA 62.342 - 155 Y CB 40.133 - 155 Y C 175.741 - 156 F N 112.713 - 156 F HN 8.048 - 156 F CA 60.459 - 156 F CB 41.537 - 156 F C 175.986 - 157 T N 106.564 - 157 T HN 7.577 - 157 T CA 62.861 - 157 T CB 69.362 - 157 T C 175.892 - 158 W N 124.772 - 158 W HN 8.353 - 158 W CA 60.553 - 158 W CB 28.606 - 159 P CA 65.832 - 159 P CB 30.422 - 159 P C 177.985 - 160 L N 112.131 - 160 L HN 6.410 - 160 L CA 55.869 - 160 L CB 42.690 - 160 L CG 26.181 - 160 L C 176.657 - 161 I N 120.053 - 161 I HN 6.953 - 161 I CA 65.681 - 161 I CB 37.939 - 161 I C 175.507 - 162 A N 115.777 - 162 A HN 7.977 - 162 A CA 52.215 - 162 A CB 18.643 - 162 A C 179.491 - 163 A N 121.369 - 163 A HN 6.644 - 163 A CA 56.285 - 163 A CB 19.942 - 163 A C 178.144 - 164 D N 115.570 - 164 D HN 9.555 - 164 D CA 53.212 - 164 D CB 42.351 - 164 D C 176.514 - 165 G N 104.275 - 165 G HN 7.471 - 165 G CA 45.024 - 165 G C 175.576 - 166 G N 108.698 - 166 G HN 7.388 - 166 G CA 44.670 - 166 G C 172.054 - 167 Y N 116.133 - 167 Y HN 8.255 - 167 Y CA 57.425 - 167 Y CB 39.094 - 167 Y C 173.284 - 168 A N 124.910 - 168 A HN 10.481 - 168 A CA 53.140 - 168 A CB 16.774 - 168 A C 173.016 - 169 F N 108.650 - 169 F HN 6.304 - 169 F CA 55.464 - 169 F CB 42.613 - 169 F C 176.595 - 170 K N 126.208 - 170 K HN 8.856 - 170 K CA 57.022 - 170 K CB 32.804 - 170 K C 174.597 - 171 Y N 130.405 - 171 Y HN 8.582 - 171 Y CA 56.137 - 171 Y CB 39.796 - 171 Y C 174.778 - 172 E N 127.377 - 172 E HN 8.223 - 172 E CA 55.696 - 172 E CB 32.735 - 175 K N 119.180 - 175 K HN 7.072 - 175 K CA 54.525 - 175 K CB 35.700 - 175 K C 174.609 - 176 Y N 120.530 - 176 Y HN 8.709 - 176 Y CA 58.714 - 176 Y CB 39.808 - 176 Y C 176.152 - 177 D N 124.493 - 177 D HN 9.002 - 177 D CA 52.698 - 177 D CB 41.270 - 177 D C 177.362 - 178 I N 117.589 - 178 I HN 7.707 - 178 I CA 63.620 - 178 I CB 37.378 - 178 I C 175.715 - 179 K N 116.716 - 179 K HN 8.284 - 179 K CA 54.685 - 179 K CB 32.336 - 179 K C 176.387 - 180 D N 123.877 - 180 D HN 7.752 - 180 D CA 53.164 - 180 D CB 40.923 - 180 D C 172.931 - 181 V N 123.449 - 181 V HN 7.463 - 181 V CA 59.431 - 181 V CB 35.573 - 181 V C 176.778 - 182 G N 121.340 - 182 G HN 7.059 - 182 G CA 45.698 - 182 G C 174.089 - 183 V N 114.622 - 183 V HN 6.697 - 183 V CA 63.481 - 183 V CB 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0.818563712535 P -124 0.840418983444 N -126 0.774247051683 P -127 0.774976820393 K -128 0.82744728728 T -129 0.902384765884 W -130 0.93271267074 E -131 0.925128899899 E -132 0.923422532047 I -133 0.906645181051 P -134 0.908738632882 A -135 0.905170346802 L -136 0.920647310295 D -137 0.921784824019 K -138 0.924549767984 E -139 0.915293246243 L -140 0.904786034017 K -141 0.85310893787 A -142 0.833459925862 K -143 0.824946680112 G -144 0.867603213198 K -145 0.885165287962 S -146 0.895731328305 A -147 0.891657933446 L -148 0.886108014353 M -149 0.874708905662 F -150 0.826931615142 N -151 0.813210384153 L -152 0.803855860107 Q -153 0.840851622215 E -154 0.839870186753 P -155 0.85091142568 Y -156 0.85510693569 F -157 0.876479234251 T -158 0.885769682088 W -159 0.884272613753 P -160 0.873881026853 L -161 0.875058392695 I -162 0.870955641003 A -163 0.87001795645 A -164 0.850451913748 D -165 0.835147026071 G -166 0.84120183014 G -167 0.865358952629 Y -168 0.894915704192 A -169 0.893528936914 F -170 0.861413943975 K -171 0.842475576659 Y -172 0.833017891865 E -175 0.852432108549 K -176 0.82237596839 Y -177 0.815604944835 D -178 0.809625214784 I -179 0.83426519857 K -180 0.851925425826 D -181 0.875805346948 V -182 0.880840132285 G -183 0.88565089077 V -184 0.883753496272 D -185 0.881883916292 N -186 0.872123533313 A -187 0.870343918359 G -188 0.879635294658 A -189 0.890462926065 K -190 0.879528854116 A -191 0.868616883293 G -192 0.870167127565 L -193 0.89051964332 T -194 0.904186951437 F -195 0.913029328195 L -196 0.916723390968 V -197 0.919448948446 D -198 0.910693621585 L -199 0.900766559157 I -200 0.887662155605 K -201 0.865792030284 N -202 0.864263973481 K -203 0.857841055462 H -204 0.86824655339 M -205 0.829805691465 N -206 0.831640205931 A -207 0.839106339558 D -208 0.889601546166 T -209 0.907276614395 D -210 0.917928396604 Y -211 0.9132614383 S -212 0.907347681205 I -213 0.892318530856 A -214 0.885622217148 E -215 0.887769630127 A -216 0.894728720822 A -217 0.883368146084 F -218 0.824443213291 N -219 0.752167755621 K -220 0.747196693011 G -221 0.783604901484 E -222 0.865584096815 T -223 0.888810773358 A -224 0.90612338682 M -225 0.893177209315 T -226 0.864959269848 I -227 0.832591760923 N -228 0.821420418758 G -242 0.915678908788 Y -243 0.906316679358 G -244 0.874385498889 V -245 0.837796276972 T -246 0.795738025856 V -247 0.782329709725 L -248 0.791675474944 P -249 0.820803597228 T -250 0.84734736705 F -251 0.849592593238 K -252 0.812153601539 G -253 0.792469364139 Q -254 0.784854205167 P -255 0.808580337768 S -256 0.798111998145 K -257 0.779071300645 P -258 0.77990951661 F -259 0.819306810904 V -260 0.875356375656 G -261 0.909772794614 V -262 0.908121732625 L -263 0.90912376049 S -264 0.910121372076 A -265 0.910778238532 G -266 0.890714073352 I -267 0.847299458006 N -268 0.807489160291 A -269 0.744906572707 A -270 0.70495072251 S -271 0.719898290547 P -272 0.789690902027 N -273 0.880362181028 K -274 0.901167214845 E -275 0.882762603589 L -276 0.875672568547 A -277 0.879835275109 K -278 0.895757426578 E -279 0.890107982297 F -280 0.86503781598 L -281 0.840905081572 E -282 0.810989946978 N -283 0.816256667943 Y -284 0.832931601873 L -285 0.875055608719 L -286 0.898142053538 T -287 0.903896135777 D -288 0.879049491374 E -289 0.853817840305 G -290 0.855024066646 L -291 0.881969772642 E -292 0.907867077219 A -293 0.899353520145 V -294 0.885932609007 N -295 0.8775643723 K -296 0.880945263372 D -297 0.849862989993 K -298 0.779933100349 P -299 0.714038400909 L -300 0.725941895988 G -301 0.78045565976 A -302 0.866261622214 V -303 0.887837106363 A -304 0.907070862341 L -305 0.906438170497 K -306 0.901389088955 S -307 0.888586529029 Y -308 0.889563863224 E -309 0.892999231232 E -310 0.889980649875 E -311 0.874523828339 L -312 0.861412746773 A -313 0.851205118203 K -314 0.845386048813 D -315 0.850840543583 P -316 0.874775406196 R -317 0.896772403403 I -318 0.910326629781 A -319 0.894663747237 A -320 0.893608034518 T -321 0.884947043491 M -322 0.895367361618 E -323 0.885601694611 N -324 0.871163131381 A -325 0.853234779493 Q -326 0.845911075125 K -327 0.851857917213 G -328 0.858675676669 E -329 0.85226280665 I -330 0.836256638068 M -331 0.818673185319 P -332 0.827221683858 N -333 0.847207071322 I -334 0.865007192382 P -335 0.86766028092 Q -336 0.866176787276 M -337 0.875071007213 S -338 0.885683615461 A -339 0.898198938776 F -340 0.906236693988 W -341 0.910854129484 Y -342 0.9094432258 A -343 0.906261350367 V -344 0.901179937992 R -345 0.898791454956 T -346 0.901374229529 A -347 0.908575146519 V -348 0.91278696195 I -349 0.901800280366 N -350 0.865251361619 A -351 0.800900972116 A -352 0.714397153709 S -353 0.716415119665 G -354 0.74247835152 R -355 0.834257052128 Q -356 0.859304091875 T -357 0.89886795528 V -358 0.916745215424 D -359 0.914259195942 E -360 0.904854709276 A -361 0.901528867873 L -362 0.909093894811 K -363 0.915077843883 D -364 0.908218717696 A -365 0.903905912859 Q -366 0.890438441091 T -367 0.871102547407 R -368 0.846648329374 I -369 0.825134115829 T -370 0.818360620529 K - -pH -7.20 diff --git a/train_model/shifts/4356.tab b/train_model/shifts/4356.tab deleted file mode 100644 index 7b527b6..0000000 --- a/train_model/shifts/4356.tab +++ /dev/null @@ -1,1205 +0,0 @@ -REMARK 38 L N 126.390 44.803 25.684 -REMARK 38 L HN 7.360 44.803 25.684 -REMARK 38 L CA 51.990 44.803 25.684 -REMARK 38 L HA 4.630 44.803 25.684 -REMARK 38 L CB 43.530 44.803 25.684 -REMARK 39 P CA 62.920 47.337 25.684 -REMARK 39 P CB 32.780 47.337 25.684 -REMARK 39 P C 177.040 47.337 25.684 -REMARK 40 G N 106.610 47.887 25.684 -REMARK 40 G HN 8.290 47.887 25.684 -REMARK 40 G CA 44.690 47.887 25.684 -REMARK 40 G HA2 4.570 47.887 25.684 -REMARK 40 G HA3 3.960 47.887 25.684 -REMARK 40 G C 174.310 47.887 25.684 -REMARK 41 R N 119.590 51.630 25.684 -REMARK 41 R HN 8.350 51.630 25.684 -REMARK 41 R CA 56.340 51.630 25.684 -REMARK 41 R HA 4.400 51.630 25.684 -REMARK 41 R CB 31.450 51.630 25.684 -REMARK 41 R C 175.000 51.630 25.684 -REMARK 42 W N 118.910 48.990 25.684 -REMARK 42 W HN 7.300 48.990 25.684 -REMARK 42 W CA 53.910 48.990 25.684 -REMARK 42 W HA 5.160 48.990 25.684 -REMARK 42 W CB 31.450 48.990 25.684 -REMARK 42 W C 175.560 48.990 25.684 -REMARK 43 K N 118.490 45.303 25.684 -REMARK 43 K HN 8.310 45.303 25.684 -REMARK 43 K CA 53.170 45.303 25.684 -REMARK 43 K HA 4.890 45.303 25.684 -REMARK 43 K CB 35.020 45.303 25.684 -REMARK 44 P CA 63.250 43.913 25.684 -REMARK 44 P HA 5.240 43.913 25.684 -REMARK 44 P C 176.520 43.913 25.684 -REMARK 45 K N 122.510 41.330 25.684 -REMARK 45 K HN 8.590 41.330 25.684 -REMARK 45 K CA 55.500 41.330 25.684 -REMARK 45 K HA 4.610 41.330 25.684 -REMARK 45 K CB 37.210 41.330 25.684 -REMARK 45 K C 173.810 41.330 25.684 -REMARK 67 C N 126.490 45.490 25.684 -REMARK 67 C HN 9.180 45.490 25.684 -REMARK 67 C CA 59.670 45.490 25.684 -REMARK 67 C HA 4.060 45.490 25.684 -REMARK 67 C CB 27.260 45.490 25.684 -REMARK 67 C C 175.560 45.490 25.684 -REMARK 68 G N 105.060 50.553 25.684 -REMARK 68 G HN 8.760 50.553 25.684 -REMARK 68 G CA 45.770 50.553 25.684 -REMARK 68 G HA2 3.660 50.553 25.684 -REMARK 68 G C 174.070 50.553 25.684 - -DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI -DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNFG -DATA SEQUENCE GSSGPQVTLW QRPLVTIKIG GQLKEALLDT GADDTVLEEM SLPGRWKPKM -DATA SEQUENCE IGGIGGFIKV RQYDQILIEI CGHKAIGTVL VGPTPVNIIG RNLLTQIGMT -DATA SEQUENCE LNF - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 P CA 63.310 - 1 P C 173.550 - 2 Q N 121.650 - 2 Q HN 8.590 - 2 Q CA 55.240 - 2 Q CB 32.060 - 2 Q HA 5.240 - 2 Q C 174.980 - 3 V N 128.330 - 3 V HN 9.540 - 3 V CA 62.050 - 3 V HA 4.470 - 3 V C 176.260 - 4 T N 116.740 - 4 T HN 8.320 - 4 T CA 61.280 - 4 T HA 4.570 - 5 L CA 54.050 - 5 L C 176.260 - 6 W N 121.482 - 6 W HN 7.410 - 6 W CA 59.480 - 6 W HA 4.280 - 6 W CB 29.190 - 6 W C 175.990 - 7 Q N 114.380 - 7 Q HN 7.470 - 7 Q CA 53.170 - 7 Q HA 4.640 - 7 Q CB 31.690 - 7 Q C 175.880 - 8 R N 121.100 - 8 R HN 8.710 - 8 R CA 56.260 - 9 P CA 61.920 - 9 P HA 4.810 - 9 P C 173.520 - 10 L N 127.980 - 10 L HN 7.660 - 10 L CA 53.920 - 10 L HA 5.080 - 10 L CB 43.970 - 10 L C 177.570 - 11 V N 116.860 - 11 V HN 9.240 - 11 V CA 59.040 - 11 V HA 4.810 - 11 V CB 36.260 - 11 V C 174.540 - 12 T N 117.280 - 12 T HN 8.210 - 12 T CA 62.780 - 12 T HA 4.960 - 12 T CB 69.750 - 12 T C 174.270 - 13 I N 121.580 - 13 I HN 9.250 - 13 I CA 58.680 - 13 I HA 5.200 - 13 I CB 41.450 - 13 I C 173.550 - 14 K N 121.050 - 14 K HN 8.570 - 14 K CA 55.130 - 14 K HA 5.410 - 14 K CB 36.030 - 14 K C 175.910 - 15 I N 125.440 - 15 I HN 8.830 - 15 I CA 59.230 - 15 I HA 4.620 - 15 I CB 40.760 - 15 I C 175.290 - 16 G N 119.620 - 16 G HN 9.590 - 16 G CA 47.180 - 16 G HA2 3.820 - 16 G HA3 3.730 - 16 G C 175.500 - 17 G N 120.300 - 17 G HN 8.710 - 17 G CA 45.350 - 17 G HA2 4.140 - 17 G HA3 3.650 - 17 G C 173.690 - 18 Q N 120.300 - 18 Q HN 7.980 - 18 Q CA 54.610 - 18 Q HA 4.610 - 18 Q CB 31.670 - 18 Q C 174.280 - 19 L N 123.920 - 19 L HN 8.370 - 19 L CA 54.390 - 19 L HA 5.320 - 19 L CB 43.100 - 19 L C 177.490 - 20 K N 122.890 - 20 K HN 8.860 - 20 K CA 54.090 - 20 K HA 4.780 - 20 K CB 37.350 - 20 K C 174.250 - 21 E N 121.440 - 21 E HN 8.550 - 21 E CA 55.390 - 21 E HA 5.180 - 21 E CB 32.320 - 21 E C 176.320 - 22 A N 126.410 - 22 A HN 9.340 - 22 A CA 50.970 - 22 A HA 4.730 - 22 A CB 24.870 - 22 A C 173.600 - 23 L N 122.480 - 23 L HN 8.850 - 23 L CA 54.000 - 23 L HA 4.550 - 23 L CB 46.220 - 23 L C 176.320 - 24 L N 125.030 - 24 L HN 8.260 - 24 L CA 54.880 - 24 L HA 4.320 - 25 D CA 53.150 - 25 D C 175.910 - 26 T N 114.630 - 26 T HN 8.420 - 26 T CA 65.230 - 26 T HA 4.020 - 26 T C 175.030 - 27 G N 112.080 - 27 G HN 9.430 - 27 G CA 45.600 - 27 G C 172.320 - 28 A N 124.160 - 28 A HN 7.290 - 28 A CA 49.410 - 28 A HA 5.480 - 28 A CB 21.950 - 29 D CA 57.980 - 29 D CB 42.670 - 29 D C 175.120 - 30 D N 113.900 - 30 D HN 6.690 - 30 D CA 52.120 - 30 D HA 5.020 - 30 D CB 45.730 - 31 T N 117.960 - 31 T HN 8.110 - 31 T CA 63.580 - 31 T HA 4.670 - 31 T CB 74.000 - 31 T C 173.990 - 32 V N 128.350 - 32 V HN 8.500 - 32 V CA 60.050 - 32 V HA 5.170 - 32 V C 173.230 - 33 L N 127.510 - 33 L HN 9.380 - 33 L CA 52.230 - 33 L HA 5.050 - 33 L CB 45.130 - 33 L C 175.120 - 34 E N 116.610 - 34 E HN 8.140 - 34 E HA 4.530 - 34 E CA 55.490 - 34 E CB 30.890 - 34 E C 174.540 - 35 E N 116.820 - 35 E HN 7.430 - 35 E HA 3.670 - 35 E CA 58.670 - 35 E CB 30.550 - 35 E C 175.790 - 36 M N 121.000 - 36 M HN 7.020 - 36 M CA 54.880 - 36 M HA 4.510 - 36 M CB 34.490 - 36 M C 173.520 - 37 S N 116.400 - 37 S HN 8.440 - 37 S CA 57.700 - 37 S HA 4.550 - 37 S CB 63.370 - 37 S C 173.930 - 46 M N 122.290 - 46 M HN 8.200 - 46 M CA 54.330 - 46 M HA 5.620 - 46 M CB 35.020 - 46 M C 175.880 - 47 I N 118.530 - 47 I HN 8.760 - 47 I CA 59.510 - 47 I HA 4.920 - 47 I C 173.720 - 48 G N 109.840 - 48 G HN 8.360 - 48 G CA 44.970 - 48 G HA2 3.300 - 48 G HA3 3.100 - 50 I CA 63.790 - 50 I C 175.070 - 51 G N 109.170 - 51 G HN 8.370 - 51 G CA 44.500 - 51 G HA2 3.890 - 51 G C 173.140 - 52 G N 106.440 - 52 G HN 7.010 - 52 G CA 44.530 - 52 G HA2 3.560 - 52 G C 171.300 - 53 F N 119.630 - 53 F HN 8.440 - 53 F CA 56.860 - 53 F HA 5.440 - 53 F CB 42.460 - 53 F C 176.810 - 54 I N 113.510 - 54 I HN 8.970 - 54 I CA 59.880 - 54 I HA 4.800 - 54 I CB 42.800 - 54 I C 173.840 - 55 K N 123.630 - 55 K HN 8.330 - 55 K CA 56.180 - 55 K HA 4.980 - 55 K CB 33.470 - 55 K C 176.640 - 56 V N 116.320 - 56 V HN 8.960 - 56 V CA 58.390 - 56 V HA 5.060 - 56 V CB 35.570 - 56 V C 174.890 - 57 R N 119.490 - 57 R HN 8.930 - 57 R CA 55.700 - 57 R HA 4.660 - 57 R CB 32.630 - 57 R C 175.120 - 58 Q N 124.130 - 58 Q HN 9.710 - 58 Q CA 56.000 - 58 Q HA 4.890 - 58 Q CB 30.590 - 58 Q C 174.890 - 59 Y N 129.960 - 59 Y HN 9.250 - 59 Y HA 4.820 - 59 Y CA 57.630 - 59 Y CB 41.280 - 59 Y C 174.370 - 60 D N 121.580 - 60 D HN 8.800 - 60 D CA 54.040 - 60 D HA 5.060 - 60 D CB 43.890 - 60 D C 175.150 - 61 Q N 115.080 - 61 Q HN 8.800 - 61 Q CA 56.770 - 61 Q CB 27.020 - 61 Q HA 3.420 - 61 Q C 174.130 - 62 I N 122.550 - 62 I HN 8.700 - 62 I CA 57.660 - 62 I HA 4.280 - 62 I CB 37.070 - 62 I C 174.830 - 63 L N 128.230 - 63 L HN 7.980 - 63 L CA 59.780 - 63 L HA 4.950 - 63 L CB 42.920 - 63 L C 175.710 - 64 I N 127.560 - 64 I HN 9.200 - 64 I CA 59.780 - 64 I HA 4.730 - 64 I CB 42.380 - 64 I C 173.690 - 65 E N 125.510 - 65 E HN 8.380 - 65 E HA 5.170 - 65 E CA 54.890 - 65 E CB 32.310 - 65 E C 176.290 - 66 I N 125.600 - 66 I HN 9.080 - 66 I CA 60.870 - 66 I HA 4.360 - 66 I C 175.070 - 69 H N 119.640 - 69 H HN 8.210 - 69 H CA 54.660 - 69 H HA 4.720 - 69 H CB 30.170 - 69 H C 174.310 - 70 K N 125.430 - 70 K HN 8.850 - 70 K CA 57.560 - 70 K CB 33.720 - 70 K C 174.920 - 71 A N 127.930 - 71 A HN 8.880 - 71 A CA 51.000 - 71 A HA 4.630 - 71 A CB 22.710 - 71 A C 174.300 - 72 I N 120.200 - 72 I HN 8.370 - 72 I CA 59.180 - 72 I HA 5.230 - 72 I CB 40.720 - 72 I C 176.930 - 73 G N 114.070 - 73 G HN 8.870 - 73 G CA 46.170 - 73 G HA2 4.360 - 73 G HA3 3.840 - 73 G C 171.150 - 74 T N 118.990 - 74 T HN 8.520 - 74 T CA 63.430 - 74 T HA 5.100 - 74 T C 175.000 - 75 V N 123.230 - 75 V HN 8.980 - 75 V CA 61.090 - 75 V HA 4.350 - 75 V C 172.730 - 76 L N 124.340 - 76 L HN 8.370 - 76 L CA 52.490 - 76 L HA 5.310 - 76 L CB 41.790 - 76 L C 176.200 - 77 V N 121.100 - 77 V HN 9.150 - 77 V CA 60.140 - 77 V HA 5.410 - 77 V C 177.190 - 78 G N 115.000 - 78 G HN 9.130 - 78 G CA 46.110 - 78 G HA2 4.250 - 79 P CA 63.750 - 79 P CB 28.780 - 79 P C 175.940 - 80 T N 120.700 - 80 T HN 8.270 - 80 T CA 57.200 - 81 P CA 64.020 - 81 P HA 4.610 - 81 P C 175.650 - 82 V N 114.940 - 82 V HN 7.260 - 82 V CA 59.550 - 82 V HA 4.390 - 82 V CB 35.760 - 82 V C 173.310 - 83 N N 124.790 - 83 N HN 8.520 - 83 N CA 54.370 - 83 N HA 5.060 - 83 N CB 38.720 - 84 I N 127.270 - 84 I HN 9.640 - 84 I CA 60.950 - 84 I HA 4.580 - 84 I CB 39.120 - 84 I C 174.540 - 85 I N 126.390 - 85 I HN 9.070 - 85 I CA 58.550 - 85 I HA 4.280 - 85 I C 174.800 - 86 G N 111.640 - 86 G HN 7.790 - 86 G CA 44.670 - 86 G HA2 5.090 - 86 G HA3 4.140 - 86 G C 177.160 - 87 R N 116.300 - 87 R HN 8.950 - 87 R CA 61.430 - 87 R HA 3.670 - 87 R C 176.580 - 88 N N 115.830 - 88 N HN 7.890 - 88 N CA 57.140 - 88 N HA 4.420 - 88 N CB 36.930 - 88 N C 175.330 - 89 L N 117.590 - 89 L HN 7.010 - 89 L CA 55.640 - 89 L HA 4.490 - 89 L CB 42.700 - 89 L C 178.710 - 90 L N 119.610 - 90 L HN 8.000 - 90 L CA 58.220 - 90 L HA 3.820 - 90 L C 179.210 - 91 T N 106.240 - 91 T HN 7.770 - 91 T CA 63.960 - 91 T HA 3.650 - 91 T CB 68.170 - 91 T C 178.130 - 92 Q N 121.040 - 92 Q HN 6.690 - 92 Q CA 58.100 - 92 Q HA 4.180 - 92 Q CB 29.490 - 92 Q C 177.430 - 93 I N 109.250 - 93 I HN 7.060 - 93 I CA 60.740 - 93 I HA 4.540 - 93 I CB 37.570 - 93 I C 174.890 - 94 G N 108.080 - 94 G HN 7.290 - 94 G CA 46.180 - 94 G HA2 4.090 - 94 G HA3 3.820 - 94 G C 174.250 - 95 C N 118.910 - 95 C HN 7.290 - 95 C CA 55.690 - 95 C HA 5.170 - 95 C C 174.980 - 96 T N 115.000 - 96 T HN 9.140 - 96 T CA 59.990 - 96 T HA 4.760 - 96 T C 173.720 - 97 L N 120.000 - 97 L HN 8.300 - 97 L CA 53.880 - 97 L HA 5.420 - 97 L C 176.720 - 98 N N 121.300 - 98 N HN 8.940 - 98 N CA 53.340 - 98 N HA 5.630 - 98 N CB 42.910 - 98 N C 172.700 - 99 F N 124.380 - 99 F HN 8.300 - 99 F CA 58.520 - 99 F HA 4.650 - 99 F CB 38.920 - 100 G CA 46.070 - 100 G HA2 4.230 - 100 G HA3 3.910 - 100 G C 174.890 - 101 G N 108.600 - 101 G HN 8.350 - 101 G CA 45.020 - 101 G HA2 4.270 - 101 G HA3 3.950 - 101 G C 175.330 - 102 S N 116.650 - 102 S HN 8.510 - 102 S CA 60.660 - 102 S HA 4.200 - 102 S CB 63.780 - 102 S C 175.440 - 103 S N 116.000 - 103 S HN 8.260 - 103 S CA 57.120 - 103 S HA 4.150 - 103 S CB 64.280 - 103 S C 171.910 - 105 P CA 62.380 - 105 P HA 4.190 - 105 P CB 33.240 - 105 P C 170.950 - 106 Q N 120.110 - 106 Q HN 8.450 - 106 Q CA 55.200 - 106 Q HA 5.210 - 106 Q CB 31.790 - 106 Q C 176.200 - 107 V N 124.250 - 107 V HN 8.940 - 107 V CA 60.360 - 107 V HA 4.690 - 107 V C 176.290 - 108 T N 116.790 - 108 T HN 8.400 - 108 T CA 61.190 - 108 T HA 4.570 - 109 L CA 54.050 - 109 L C 176.260 - 110 W N 121.482 - 110 W HN 7.410 - 110 W CA 59.480 - 110 W HA 4.280 - 110 W CB 29.190 - 110 W C 175.990 - 111 Q N 114.380 - 111 Q HN 7.470 - 111 Q CA 53.170 - 111 Q HA 4.640 - 111 Q CB 31.690 - 111 Q C 175.880 - 112 R N 121.100 - 112 R HN 8.710 - 112 R CA 56.260 - 114 L N 127.980 - 114 L HN 7.720 - 114 L CA 53.920 - 114 L HA 5.080 - 114 L CB 43.970 - 114 L C 177.570 - 115 V N 116.860 - 115 V HN 9.180 - 115 V CA 59.040 - 115 V HA 4.810 - 115 V CB 36.260 - 115 V C 174.540 - 116 T N 117.280 - 116 T HN 8.210 - 116 T CA 62.780 - 116 T HA 4.960 - 116 T CB 69.750 - 116 T C 174.270 - 117 I N 121.580 - 117 I HN 9.250 - 117 I CA 58.680 - 117 I HA 5.200 - 117 I CB 41.450 - 117 I C 173.550 - 118 K N 121.050 - 118 K HN 8.570 - 118 K CA 55.130 - 118 K HA 5.410 - 118 K CB 36.030 - 118 K C 175.910 - 119 I N 125.440 - 119 I HN 8.830 - 119 I CA 59.230 - 119 I HA 4.620 - 119 I CB 40.760 - 119 I C 175.290 - 120 G N 119.620 - 120 G HN 9.590 - 120 G CA 47.180 - 120 G HA2 3.820 - 120 G HA3 3.730 - 120 G C 175.500 - 121 G N 120.300 - 121 G HN 8.710 - 121 G CA 45.350 - 121 G HA2 4.140 - 121 G HA3 3.650 - 121 G C 173.690 - 122 Q N 120.300 - 122 Q HN 7.980 - 122 Q CA 54.610 - 122 Q HA 4.610 - 122 Q CB 31.670 - 122 Q C 174.280 - 123 L N 123.920 - 123 L HN 8.370 - 123 L CA 54.390 - 123 L HA 5.320 - 123 L CB 43.100 - 123 L C 177.490 - 124 K N 122.890 - 124 K HN 8.860 - 124 K CA 54.090 - 124 K HA 4.780 - 124 K CB 37.350 - 124 K C 174.250 - 125 E N 121.440 - 125 E HN 8.550 - 125 E CA 55.390 - 125 E HA 5.180 - 125 E CB 32.320 - 125 E C 176.320 - 126 A N 125.250 - 126 A HN 9.320 - 126 A CA 50.970 - 126 A HA 4.730 - 126 A CB 24.870 - 126 A C 173.600 - 127 L N 122.480 - 127 L HN 8.850 - 127 L CA 54.000 - 127 L HA 4.550 - 127 L CB 46.220 - 127 L C 176.930 - 128 L N 125.130 - 128 L HN 8.420 - 128 L CA 54.900 - 128 L HA 4.220 - 130 T CB 63.880 - 130 T C 175.060 - 131 G N 111.640 - 131 G HN 7.790 - 131 G CA 45.030 - 131 G HA2 4.280 - 131 G C 171.520 - 132 A N 124.160 - 132 A HN 7.410 - 132 A CA 49.490 - 132 A HA 5.600 - 133 D CA 57.480 - 133 D C 175.330 - 134 D N 112.420 - 134 D HN 6.770 - 134 D CA 51.690 - 135 T CA 63.320 - 135 T C 173.890 - 136 V N 127.630 - 136 V HN 8.870 - 136 V CA 59.360 - 136 V HA 5.200 - 136 V C 172.210 - 137 L N 127.510 - 137 L HN 9.360 - 137 L CA 52.230 - 137 L HA 5.050 - 137 L CB 45.130 - 137 L C 175.120 - 138 E N 116.610 - 138 E HN 8.140 - 138 E HA 4.530 - 138 E CA 55.490 - 138 E CB 30.890 - 138 E C 174.720 - 139 E N 116.580 - 139 E HN 7.640 - 139 E HA 3.670 - 139 E CA 58.480 - 139 E C 175.620 - 140 M N 120.750 - 140 M HN 7.070 - 140 M CA 54.880 - 140 M HA 4.510 - 140 M CB 34.490 - 140 M C 173.520 - 141 S N 116.400 - 141 S HN 8.440 - 141 S CA 57.700 - 141 S HA 4.550 - 141 S CB 63.370 - 141 S C 173.930 - 142 L N 126.390 - 142 L HN 7.360 - 142 L CA 51.990 - 142 L HA 4.630 - 142 L CB 43.530 - 143 P CA 62.920 - 143 P CB 32.780 - 143 P C 177.040 - 144 G N 106.610 - 144 G HN 8.290 - 144 G CA 44.690 - 144 G HA2 4.570 - 144 G HA3 3.960 - 144 G C 174.310 - 145 R N 119.590 - 145 R HN 8.350 - 145 R CA 56.340 - 145 R HA 4.400 - 145 R CB 31.450 - 145 R C 175.000 - 146 W N 118.910 - 146 W HN 7.300 - 146 W CA 53.910 - 146 W HA 5.160 - 146 W CB 31.450 - 146 W C 175.500 - 147 K N 118.590 - 147 K HN 8.370 - 147 K CA 53.250 - 147 K HA 4.870 - 147 K CB 35.020 - 148 P CA 63.250 - 148 P HA 5.240 - 148 P C 176.460 - 149 K N 122.590 - 149 K HN 8.510 - 149 K CA 55.960 - 149 K HA 4.570 - 149 K CB 37.050 - 149 K C 173.810 - 150 M N 122.290 - 150 M HN 8.200 - 150 M CA 54.330 - 150 M HA 5.620 - 150 M CB 35.020 - 150 M C 175.880 - 151 I N 118.530 - 151 I HN 8.760 - 151 I CA 59.510 - 151 I HA 4.920 - 151 I C 173.720 - 152 G N 109.840 - 152 G HN 8.360 - 152 G CA 44.970 - 152 G HA2 3.300 - 152 G HA3 3.100 - 154 I CA 65.860 - 154 I C 174.590 - 155 G N 109.760 - 155 G HN 7.930 - 155 G CA 45.080 - 155 G C 173.050 - 156 G N 106.210 - 156 G HN 7.090 - 156 G CA 44.560 - 156 G HA2 4.550 - 156 G C 171.300 - 157 F N 119.630 - 157 F HN 8.440 - 157 F CA 56.860 - 157 F HA 5.440 - 157 F CB 42.460 - 157 F C 176.810 - 158 I N 113.510 - 158 I HN 8.920 - 158 I CA 59.880 - 158 I HA 4.800 - 159 K N 123.630 - 159 K HN 8.330 - 159 K CA 56.180 - 159 K HA 4.980 - 159 K CB 33.470 - 159 K C 176.640 - 160 V N 116.320 - 160 V HN 8.890 - 160 V CA 58.450 - 160 V HA 5.060 - 161 R N 119.490 - 161 R HN 8.930 - 161 R CA 55.700 - 161 R HA 4.660 - 161 R CB 32.630 - 161 R C 175.120 - 162 Q N 124.130 - 162 Q HN 9.710 - 162 Q CA 56.000 - 162 Q HA 4.890 - 162 Q CB 30.590 - 162 Q C 174.890 - 163 Y N 129.960 - 163 Y HN 9.250 - 163 Y HA 4.820 - 163 Y CA 57.630 - 163 Y CB 41.280 - 163 Y C 174.370 - 164 D N 121.580 - 164 D HN 8.800 - 164 D CA 54.040 - 164 D HA 5.060 - 164 D CB 43.890 - 164 D C 175.150 - 165 Q N 115.080 - 165 Q HN 8.800 - 165 Q CA 56.770 - 165 Q CB 27.020 - 165 Q HA 3.420 - 165 Q C 174.130 - 166 I N 122.550 - 166 I HN 8.700 - 166 I CA 57.660 - 166 I HA 4.280 - 166 I CB 37.070 - 166 I C 174.830 - 167 L N 128.230 - 167 L HN 7.980 - 167 L CA 59.780 - 167 L HA 4.950 - 167 L CB 42.920 - 167 L C 175.710 - 168 I N 127.560 - 168 I HN 9.250 - 168 I CA 59.890 - 168 I HA 4.730 - 168 I C 173.690 - 169 E N 125.510 - 169 E HN 8.380 - 169 E HA 5.170 - 169 E CA 54.890 - 169 E CB 32.310 - 169 E C 176.290 - 170 I N 125.600 - 170 I HN 9.080 - 170 I CA 60.600 - 170 I HA 4.360 - 170 I C 174.830 - 171 C N 125.250 - 171 C HN 9.290 - 171 C CA 60.140 - 171 C HA 4.050 - 171 C CB 26.670 - 171 C C 175.090 - 172 G N 104.440 - 172 G HN 8.540 - 172 G CA 45.570 - 172 G HA2 4.120 - 172 G HA3 3.690 - 172 G C 173.860 - 173 H N 119.640 - 173 H HN 8.090 - 173 H CA 54.660 - 173 H HA 4.760 - 173 H CB 30.420 - 173 H C 173.990 - 174 K N 124.380 - 174 K HN 8.780 - 174 K CA 57.050 - 174 K CB 33.140 - 174 K C 174.920 - 175 A N 127.930 - 175 A HN 8.880 - 175 A CA 51.000 - 175 A HA 4.630 - 175 A CB 22.710 - 175 A C 174.300 - 176 I N 120.200 - 176 I HN 8.370 - 176 I CA 59.180 - 176 I HA 5.230 - 176 I CB 40.720 - 176 I C 176.930 - 177 G N 114.070 - 177 G HN 8.830 - 177 G CA 46.170 - 177 G HA2 4.360 - 177 G HA3 3.840 - 177 G C 171.150 - 178 T N 118.990 - 178 T HN 8.520 - 178 T CA 63.430 - 178 T HA 5.100 - 178 T C 175.000 - 179 V N 123.230 - 179 V HN 8.980 - 179 V CA 61.090 - 179 V HA 4.350 - 179 V C 172.730 - 180 L N 124.340 - 180 L HN 8.370 - 180 L CA 52.490 - 180 L HA 5.310 - 180 L CB 41.790 - 180 L C 176.200 - 181 V N 121.100 - 181 V HN 9.150 - 181 V CA 60.140 - 181 V HA 5.410 - 181 V C 176.990 - 182 G N 113.820 - 182 G HN 9.020 - 182 G CA 46.110 - 182 G HA2 4.250 - 183 P CA 63.750 - 183 P CB 32.790 - 183 P C 175.590 - 185 P CA 64.390 - 185 P C 175.650 - 186 V N 116.370 - 186 V HN 7.020 - 186 V CA 60.510 - 186 V HA 4.140 - 186 V CB 37.110 - 186 V C 174.280 - 187 N N 125.480 - 187 N HN 8.520 - 187 N CA 54.370 - 187 N HA 5.060 - 187 N CB 38.720 - 187 N C 174.540 - 188 I N 127.270 - 188 I HN 9.640 - 188 I CA 60.950 - 188 I HA 4.580 - 188 I CB 39.120 - 188 I C 174.540 - 189 I N 126.390 - 189 I HN 9.070 - 189 I CA 58.550 - 189 I HA 4.280 - 189 I C 174.800 - 190 G N 111.640 - 190 G HN 7.790 - 190 G CA 44.670 - 190 G HA2 5.090 - 190 G HA3 4.140 - 190 G C 177.160 - 191 R N 116.300 - 191 R HN 8.950 - 191 R CA 61.430 - 191 R HA 3.670 - 191 R C 176.580 - 192 N N 115.830 - 192 N HN 7.840 - 192 N CA 57.140 - 192 N HA 4.420 - 192 N CB 36.930 - 192 N C 175.330 - 193 L N 117.590 - 193 L HN 7.010 - 193 L CA 55.640 - 193 L HA 4.490 - 193 L CB 42.700 - 193 L C 178.710 - 194 L N 119.610 - 194 L HN 8.110 - 194 L CA 58.220 - 194 L C 179.210 - 195 T N 106.240 - 195 T HN 7.770 - 195 T CA 63.960 - 195 T HA 3.650 - 195 T CB 68.170 - 195 T C 178.130 - 196 Q N 121.040 - 196 Q HN 6.730 - 196 Q CA 58.100 - 196 Q HA 4.180 - 196 Q CB 29.490 - 196 Q C 177.430 - 197 I N 110.370 - 197 I HN 7.000 - 197 I CA 60.630 - 197 I HA 4.310 - 197 I CB 37.570 - 197 I C 175.360 - 198 G N 108.680 - 198 G HN 7.350 - 198 G CA 46.670 - 198 G HA2 4.040 - 198 G HA3 3.830 - 198 G C 174.770 - 199 M N 119.710 - 199 M HN 7.590 - 199 M CA 59.030 - 199 M HA 5.060 - -S2 -1 0.646040716785 P -2 0.66147900619 Q -3 0.689957622202 V -4 0.721666434437 T -5 0.766087179213 L -6 0.809233879125 W -7 0.859749143629 Q -8 0.874584635708 R -9 0.888116522931 P -10 0.883937016991 L -11 0.89306351353 V -12 0.891170793634 T -13 0.903682660126 I -14 0.89359457137 K -15 0.877465377783 I -16 0.850065317036 G -17 0.827295680585 G -18 0.830018231269 Q -19 0.839750527094 L -20 0.867480583573 K -21 0.869716420157 E -22 0.861414398862 A -23 0.790786524799 L -24 0.744337624522 L -25 0.737649346078 D -26 0.798946246465 T -27 0.867952610591 G -28 0.903764007434 A -29 0.901872189477 D -30 0.895824056239 D -31 0.896628481237 T -32 0.904532210839 V -33 0.899419168706 L -34 0.873232040342 E -35 0.83661285511 E -36 0.746416843677 M -37 0.573522019176 S -46 0.893514051233 M -47 0.895625237411 I -48 0.889686964971 G -50 0.85404070116 I -51 0.835137833545 G -52 0.846789792082 G -53 0.859288531781 F -54 0.886680201416 I -55 0.882691438251 K -56 0.886260940747 V -57 0.861705423722 R -58 0.843110160487 Q -59 0.830962283198 Y -60 0.836904567946 D -61 0.859828569545 Q -62 0.878471235325 I -63 0.894359605277 L -64 0.886871025014 I -65 0.845380762006 E -66 0.784964109079 I -69 0.669033428391 H -70 0.749378449031 K -71 0.832576758756 A -72 0.86195302402 I -73 0.862018273368 G -74 0.866494725465 T -75 0.880691895594 V -76 0.894228579234 L -77 0.889827950316 V -78 0.869350889228 G -79 0.846251659783 P -80 0.847895755725 T -81 0.853393569312 P -82 0.870055028215 V -83 0.862468060693 N -84 0.869075268699 I -85 0.874410915836 I -86 0.889214982852 G -87 0.887911851908 R -88 0.874657352008 N -89 0.869306074728 L -90 0.873907549264 L -91 0.886515689804 T -92 0.870365378232 Q -93 0.854766428597 I -94 0.828957926529 G -95 0.840979003096 C -96 0.854656371863 T -97 0.870418548485 L -98 0.828319183538 N -99 0.725039041324 F -100 0.668709010814 G -101 0.672406127225 G -102 0.751462855233 S -103 0.82946305165 S -105 0.87472841383 P -106 0.847812808594 Q -107 0.817481715048 V -108 0.777960735038 T -109 0.787026609366 L -110 0.808676408094 W -111 0.850128507292 Q -112 0.855569769339 R -114 0.870153881069 L -115 0.888289422289 V -116 0.890810868574 T -117 0.903597917397 I -118 0.89359457137 K -119 0.877465377783 I -120 0.850065317036 G -121 0.827295680585 G -122 0.830018231269 Q -123 0.839750527094 L -124 0.867545338141 K -125 0.868399090783 E -126 0.859728855314 A -127 0.798307626362 L -128 0.740264802729 L -130 0.768397608914 T -131 0.849910999618 G -132 0.911730576343 A -133 0.930980746171 D -134 0.934512280335 D -135 0.93253009989 T -136 0.926989818278 V -137 0.907634899755 L -138 0.873983534568 E -139 0.835108924697 E -140 0.779916155168 M -141 0.718689600998 S -142 0.695335686385 L -143 0.677844117062 P -144 0.718015016724 G -145 0.750801581712 R -146 0.822707830657 W -147 0.845559148834 K -148 0.857736032992 P -149 0.864004453992 K -150 0.880850926183 M -151 0.896062852126 I -152 0.904494768027 G -154 0.904453777052 I -155 0.888209049788 G -156 0.879410653277 G -157 0.865423653705 F -158 0.871606771521 I -159 0.865744048858 K -160 0.872426971777 V -161 0.854849022171 R -162 0.840077478948 Q -163 0.830962283198 Y -164 0.836904567946 D -165 0.859828569545 Q -166 0.877728776188 I -167 0.892747225277 L -168 0.885233262428 I -169 0.858924670567 E -170 0.814062215166 I -171 0.751385544746 C -172 0.68145293227 G -173 0.682561481941 H -174 0.730666471353 K -175 0.825549500684 A -176 0.858772388696 I -177 0.861708711913 G -178 0.866275682532 T -179 0.879846281707 V -180 0.891658744364 L -181 0.881832149957 V -182 0.840214515244 G -183 0.796440191017 P -185 0.789498979815 P -186 0.815931803105 V -187 0.824743363153 N -188 0.850596468689 I -189 0.868893049887 I -190 0.889293972961 G -191 0.888104845948 R -192 0.87282366082 N -193 0.865956600606 L -194 0.869058255881 L -195 0.880453587365 T -196 0.861897091845 Q -197 0.846622220501 I -198 0.826071181159 G -199 0.827826784307 M - -pH -5.00 diff --git a/train_model/shifts/4360.tab b/train_model/shifts/4360.tab deleted file mode 100644 index ca9c5df..0000000 --- a/train_model/shifts/4360.tab +++ /dev/null @@ -1,1020 +0,0 @@ -REMARK 46 P HA 4.430 41.990 25.441 -REMARK 46 P C 176.282 41.990 25.441 -REMARK 46 P CA 63.180 41.990 25.441 -REMARK 46 P CB 34.227 41.990 25.441 -REMARK 46 P CG 24.610 41.990 25.441 -REMARK 50 K HN 8.580 56.127 25.441 -REMARK 50 K HA 4.120 56.127 25.441 -REMARK 50 K C 178.102 56.127 25.441 -REMARK 50 K CA 58.600 56.127 25.441 -REMARK 50 K CB 32.407 56.127 25.441 -REMARK 50 K CG 25.450 56.127 25.441 -REMARK 50 K N 123.247 56.127 25.441 -REMARK 78 S HN 8.160 42.360 25.441 -REMARK 78 S HA 3.940 42.360 25.441 -REMARK 78 S C 176.262 42.360 25.441 -REMARK 78 S CA 60.630 42.360 25.441 -REMARK 78 S CB 62.217 42.360 25.441 -REMARK 78 S N 111.227 42.360 25.441 -REMARK 138 E HN 8.160 48.477 25.441 -REMARK 138 E HA 4.400 48.477 25.441 -REMARK 138 E C 175.762 48.477 25.441 -REMARK 138 E CA 56.020 48.477 25.441 -REMARK 138 E CB 30.417 48.477 25.441 -REMARK 138 E CG 36.320 48.477 25.441 -REMARK 138 E N 125.137 48.477 25.441 - -DATA SEQUENCE RGKILVSLMY STQQGGLIVG IIRCVHLAAM DANGYSDPFV KLWLKPDMGK -DATA SEQUENCE KAKHKTQIKK KTLNPEFNEE FFYDIKHSDL AKKSLDISVW DYDIGKSNDY -DATA SEQUENCE IGGCQLGISA KGERLKHWYE CLKNKDKKIE RWHQLQNENH - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 R HN 8.580 - 1 R HA 4.310 - 1 R C 174.162 - 1 R CA 55.530 - 1 R CB 30.687 - 1 R CG 27.580 - 1 R N 123.647 - 2 G HN 7.590 - 2 G HA2 3.830 - 2 G HA3 4.410 - 2 G C 173.152 - 2 G CA 45.020 - 2 G N 105.587 - 3 K HN 8.350 - 3 K HA 5.470 - 3 K C 175.302 - 3 K CA 55.180 - 3 K CB 38.047 - 3 K CG 25.650 - 3 K N 115.847 - 4 I HN 9.450 - 4 I HA 5.320 - 4 I C 170.632 - 4 I CA 59.120 - 4 I CB 43.937 - 4 I N 121.187 - 5 L HN 8.470 - 5 L HA 4.140 - 5 L C 174.172 - 5 L CA 54.360 - 5 L CB 41.057 - 5 L N 131.517 - 6 V HN 8.170 - 6 V HA 5.060 - 6 V C 175.312 - 6 V CA 59.910 - 6 V CB 36.487 - 6 V N 127.537 - 7 S HN 9.980 - 7 S HA 5.590 - 7 S C 173.222 - 7 S CA 56.110 - 7 S CB 66.237 - 7 S N 123.247 - 8 L HN 8.580 - 8 L HA 5.180 - 8 L C 175.872 - 8 L CA 53.960 - 8 L CB 46.317 - 8 L N 123.587 - 9 M HN 8.090 - 9 M HA 4.680 - 9 M C 174.222 - 9 M CA 55.940 - 9 M CB 38.217 - 9 M CG 31.840 - 9 M N 120.157 - 10 Y HN 9.990 - 10 Y HA 4.530 - 10 Y C 174.412 - 10 Y CA 59.090 - 10 Y CB 38.957 - 10 Y N 131.487 - 11 S HN 8.410 - 11 S HA 5.110 - 11 S C 175.942 - 11 S CA 55.060 - 11 S CB 64.007 - 11 S N 124.107 - 12 T HN 10.630 - 12 T HA 4.240 - 12 T C 177.832 - 12 T CA 65.490 - 12 T CB 68.457 - 12 T N 127.887 - 13 Q HN 8.140 - 13 Q HA 4.050 - 13 Q C 177.842 - 13 Q CA 58.910 - 13 Q CB 28.737 - 13 Q CG 34.290 - 13 Q N 122.557 - 14 Q HN 7.760 - 14 Q HA 4.140 - 14 Q C 176.602 - 14 Q CA 56.650 - 14 Q CB 30.107 - 14 Q CG 35.220 - 14 Q N 115.177 - 15 G HN 7.950 - 15 G HA2 3.950 - 15 G HA3 3.950 - 15 G C 175.132 - 15 G CA 47.300 - 15 G N 111.397 - 16 G HN 7.290 - 16 G HA2 4.260 - 16 G HA3 4.350 - 16 G CA 47.130 - 16 G N 104.277 - 17 L HN 8.190 - 17 L HA 4.550 - 17 L C 174.252 - 17 L CA 53.420 - 17 L CB 46.637 - 17 L N 121.187 - 18 I HN 9.410 - 18 I HA 4.950 - 18 I C 176.892 - 18 I CA 61.030 - 18 I CB 39.187 - 18 I N 127.887 - 19 V HN 9.340 - 19 V HA 4.850 - 19 V C 175.112 - 19 V CA 60.420 - 19 V CB 33.987 - 19 V N 130.977 - 20 G HN 9.850 - 20 G HA2 3.680 - 20 G HA3 5.020 - 20 G C 173.252 - 20 G CA 44.490 - 20 G N 117.757 - 21 I HN 8.970 - 21 I HA 4.450 - 21 I C 174.682 - 21 I CA 57.730 - 21 I CB 34.977 - 21 I N 126.857 - 22 I HN 8.230 - 22 I HA 3.930 - 22 I C 177.162 - 22 I CA 65.870 - 22 I CB 37.177 - 22 I N 127.197 - 23 R HN 7.390 - 23 R HA 5.250 - 23 R C 173.802 - 23 R CA 55.140 - 23 R CB 32.007 - 23 R CG 26.800 - 23 R N 111.397 - 24 C HN 8.810 - 24 C HA 5.870 - 24 C C 173.622 - 24 C CA 57.250 - 24 C CB 32.557 - 24 C N 115.007 - 25 V HN 8.700 - 25 V HA 5.200 - 25 V C 174.422 - 25 V CA 59.610 - 25 V CB 36.367 - 25 V N 114.487 - 26 H HN 8.580 - 26 H HA 4.120 - 26 H C 173.822 - 26 H CA 55.530 - 26 H CB 27.187 - 26 H N 118.097 - 27 L HN 8.570 - 27 L HA 4.510 - 27 L C 177.122 - 27 L CA 55.050 - 27 L CB 42.917 - 27 L N 115.517 - 28 A HN 6.340 - 28 A HA 4.050 - 28 A C 176.692 - 28 A CA 52.520 - 28 A CB 19.537 - 28 A N 120.677 - 29 A HN 8.190 - 29 A HA 3.940 - 29 A C 177.792 - 29 A CA 51.790 - 29 A CB 18.927 - 29 A N 125.137 - 30 M HN 7.940 - 30 M HA 4.870 - 30 M C 176.122 - 30 M CA 53.630 - 30 M CB 31.997 - 30 M CG 32.910 - 30 M N 121.877 - 31 D HN 8.380 - 31 D HA 5.380 - 31 D C 177.132 - 31 D CA 53.510 - 31 D CB 43.707 - 31 D N 124.967 - 32 A HA 4.100 - 32 A C 177.152 - 32 A CA 54.490 - 32 A CB 18.367 - 33 N HN 7.650 - 33 N HA 4.450 - 33 N C 175.862 - 33 N CA 53.140 - 33 N CB 37.317 - 33 N N 114.837 - 34 G HN 7.810 - 34 G HA2 3.440 - 34 G HA3 3.950 - 34 G C 172.992 - 34 G CA 45.490 - 34 G N 107.247 - 35 Y HN 7.980 - 35 Y HA 4.730 - 35 Y C 172.172 - 35 Y CA 56.940 - 35 Y CB 41.387 - 35 Y N 119.637 - 36 S HN 6.930 - 36 S HA 4.600 - 36 S C 170.812 - 36 S CA 58.160 - 36 S CB 69.787 - 36 S N 113.807 - 37 D HN 9.200 - 37 D HA 6.060 - 37 D C 173.732 - 37 D CA 52.620 - 37 D CB 42.727 - 37 D N 122.907 - 38 P HA 5.920 - 38 P C 176.722 - 38 P CA 63.130 - 38 P CB 34.497 - 38 P CG 29.240 - 39 F HN 8.950 - 39 F HA 4.880 - 39 F C 171.822 - 39 F CA 56.570 - 39 F CB 42.467 - 39 F N 115.007 - 40 V HN 8.510 - 40 V HA 4.960 - 40 V C 174.882 - 40 V CA 61.000 - 40 V CB 33.607 - 40 V N 121.877 - 41 K HN 9.660 - 41 K HA 5.030 - 41 K C 175.242 - 41 K CA 55.820 - 41 K CB 35.317 - 41 K CG 26.260 - 41 K N 126.337 - 42 L HN 8.890 - 42 L HA 5.380 - 42 L C 176.322 - 42 L CA 54.590 - 42 L CB 45.537 - 42 L N 123.767 - 43 W HN 8.820 - 43 W HA 5.450 - 43 W C 173.732 - 43 W CA 55.050 - 43 W CB 32.467 - 43 W N 124.967 - 44 L HN 8.340 - 44 L HA 4.780 - 44 L C 173.762 - 44 L CA 54.070 - 44 L CB 42.537 - 44 L N 130.587 - 45 K HN 8.520 - 45 K HA 4.170 - 45 K C 173.702 - 45 K CA 54.270 - 45 K CB 33.697 - 45 K CG 23.700 - 45 K N 127.537 - 47 D HN 8.510 - 47 D HA 4.490 - 47 D C 176.232 - 47 D CA 56.200 - 47 D CB 40.617 - 47 D N 120.677 - 48 M HN 8.890 - 48 M HA 4.800 - 48 M C 177.892 - 48 M CA 54.590 - 48 M CB 31.297 - 48 M CG 32.300 - 48 M N 119.127 - 49 G HN 8.530 - 49 G HA2 3.950 - 49 G HA3 4.100 - 49 G C 175.742 - 49 G CA 46.070 - 49 G N 110.537 - 51 K HN 8.230 - 51 K HA 4.400 - 51 K C 176.522 - 51 K CA 56.800 - 51 K CB 31.997 - 51 K CG 25.600 - 51 K N 118.957 - 52 A HN 7.590 - 52 A HA 4.440 - 52 A C 178.672 - 52 A CA 54.470 - 52 A CB 21.237 - 52 A N 121.527 - 53 K HN 7.730 - 53 K HA 5.390 - 53 K C 175.212 - 53 K CA 55.870 - 53 K CB 35.517 - 53 K CG 25.750 - 53 K N 121.187 - 54 H HN 8.480 - 54 H HA 4.770 - 54 H C 173.562 - 54 H CA 55.000 - 54 H CB 36.007 - 54 H N 118.787 - 55 K HN 8.440 - 55 K HA 5.490 - 55 K C 175.832 - 55 K CA 55.400 - 55 K CB 36.437 - 55 K CG 23.930 - 55 K N 120.157 - 56 T HN 8.660 - 56 T HA 5.000 - 56 T C 175.502 - 56 T CA 61.720 - 56 T CB 72.217 - 56 T N 112.257 - 57 Q HN 10.010 - 57 Q HA 4.210 - 57 Q C 175.962 - 57 Q CA 56.540 - 57 Q CB 30.257 - 57 Q CG 34.870 - 57 Q N 118.957 - 58 I HN 8.130 - 58 I HA 4.500 - 58 I C 177.372 - 58 I CA 61.580 - 58 I CB 40.007 - 58 I N 122.047 - 59 K HN 8.690 - 59 K HA 4.700 - 59 K C 174.452 - 59 K CA 52.610 - 59 K CB 31.787 - 59 K CG 25.050 - 59 K N 129.607 - 60 K HN 7.970 - 60 K HA 4.680 - 60 K C 177.202 - 60 K CA 55.990 - 60 K CB 33.517 - 60 K CG 25.660 - 60 K N 119.467 - 61 K HN 9.820 - 61 K HA 3.630 - 61 K C 173.972 - 61 K CA 57.030 - 61 K CB 31.917 - 61 K CG 26.360 - 61 K N 127.197 - 62 T HN 8.570 - 62 T HA 4.780 - 62 T C 170.812 - 62 T CA 60.750 - 62 T CB 68.707 - 62 T N 113.627 - 63 L HN 8.910 - 63 L HA 4.580 - 63 L C 176.022 - 63 L CA 53.360 - 63 L CB 40.857 - 63 L N 124.107 - 64 N HN 8.570 - 64 N HA 5.460 - 64 N C 172.612 - 64 N CA 51.440 - 64 N CB 41.407 - 64 N N 117.407 - 65 P HA 4.080 - 65 P C 174.762 - 65 P CA 62.860 - 65 P CB 32.047 - 65 P CG 29.220 - 66 E HN 8.170 - 66 E HA 4.380 - 66 E C 175.142 - 66 E CA 55.450 - 66 E CB 30.587 - 66 E CG 36.410 - 66 E N 121.527 - 67 F HN 8.200 - 67 F HA 4.710 - 67 F C 175.862 - 67 F CA 60.360 - 67 F CB 40.547 - 67 F N 121.877 - 68 N HN 9.220 - 68 N HA 4.330 - 68 N C 173.932 - 68 N CA 55.170 - 68 N CB 37.757 - 68 N N 118.097 - 69 E HN 7.730 - 69 E HA 4.590 - 69 E C 174.922 - 69 E CA 56.510 - 69 E CB 35.377 - 69 E N 117.237 - 70 E HN 8.130 - 70 E HA 5.160 - 70 E C 174.712 - 70 E CA 54.540 - 70 E CB 33.277 - 70 E CG 37.050 - 70 E N 121.877 - 71 F HN 8.920 - 71 F HA 4.370 - 71 F C 173.122 - 71 F CA 56.850 - 71 F CB 42.617 - 71 F N 121.187 - 72 F HN 8.280 - 72 F HA 5.380 - 72 F C 174.672 - 72 F CA 56.750 - 72 F CB 42.267 - 72 F N 123.077 - 73 Y HN 8.600 - 73 Y HA 4.510 - 73 Y C 173.442 - 73 Y CA 57.420 - 73 Y CB 41.237 - 73 Y N 127.197 - 74 D HN 8.580 - 74 D HA 4.270 - 74 D C 174.812 - 74 D CA 54.420 - 74 D CB 40.247 - 74 D N 124.627 - 75 I HN 7.730 - 75 I HA 4.500 - 75 I C 173.592 - 75 I CA 60.330 - 75 I CB 40.357 - 75 I N 125.137 - 76 K HN 8.970 - 76 K HA 4.300 - 76 K C 177.902 - 76 K CA 56.980 - 76 K CB 32.877 - 76 K CG 25.570 - 76 K N 128.917 - 77 H HN 8.570 - 77 H HA 3.180 - 77 H C 177.732 - 77 H CA 61.780 - 77 H CB 30.687 - 77 H N 126.857 - 79 D HN 7.190 - 79 D HA 4.650 - 79 D C 178.152 - 79 D CA 55.990 - 79 D CB 41.237 - 79 D N 121.527 - 80 L HN 7.530 - 80 L HA 3.880 - 80 L C 178.302 - 80 L CA 58.200 - 80 L CB 41.607 - 80 L N 122.217 - 81 A HN 7.610 - 81 A HA 4.060 - 81 A C 178.622 - 81 A CA 54.930 - 81 A CB 18.337 - 81 A N 118.437 - 82 K HN 7.490 - 82 K HA 4.390 - 82 K C 176.542 - 82 K CA 56.240 - 82 K CB 33.127 - 82 K CG 25.640 - 82 K N 116.377 - 83 K HN 7.550 - 83 K HA 5.050 - 83 K C 175.152 - 83 K CA 53.710 - 83 K CB 34.817 - 83 K CG 25.700 - 83 K N 119.127 - 84 S HN 8.570 - 84 S HA 4.210 - 84 S C 171.482 - 84 S CA 56.960 - 84 S CB 65.607 - 84 S N 113.807 - 85 L HN 8.420 - 85 L HA 4.770 - 85 L C 173.662 - 85 L CA 53.580 - 85 L CB 45.117 - 85 L N 125.137 - 86 D HN 9.180 - 86 D HA 4.810 - 86 D C 175.322 - 86 D CA 54.530 - 86 D CB 43.847 - 86 D N 130.457 - 87 I HN 8.710 - 87 I HA 4.820 - 87 I C 174.772 - 87 I CA 60.890 - 87 I CB 39.337 - 87 I N 128.397 - 88 S HN 9.380 - 88 S HA 5.110 - 88 S C 171.502 - 88 S CA 57.140 - 88 S CB 65.887 - 88 S N 122.047 - 89 V HN 9.040 - 89 V HA 4.680 - 89 V C 173.732 - 89 V CA 61.690 - 89 V CB 31.907 - 89 V N 124.627 - 90 W HN 8.640 - 90 W HA 4.640 - 90 W C 172.802 - 90 W CA 55.800 - 90 W CB 33.687 - 90 W N 128.397 - 91 D HN 9.660 - 91 D HA 4.780 - 91 D C 175.182 - 91 D CA 51.900 - 91 D CB 42.797 - 91 D N 120.677 - 92 Y HN 9.620 - 92 Y HA 4.610 - 92 Y C 175.552 - 92 Y CA 59.320 - 92 Y CB 39.547 - 92 Y N 128.057 - 93 D HN 8.200 - 93 D HA 4.820 - 93 D C 172.512 - 93 D CA 52.410 - 93 D CB 43.747 - 93 D N 111.747 - 94 I HN 7.970 - 94 I HA 3.850 - 94 I C 177.722 - 94 I CA 61.820 - 94 I CB 38.667 - 94 I N 120.327 - 95 G HN 8.680 - 95 G HA2 3.690 - 95 G HA3 4.000 - 95 G C 173.032 - 95 G CA 45.940 - 95 G N 115.517 - 96 K HN 7.580 - 96 K HA 4.570 - 96 K C 174.612 - 96 K CA 55.120 - 96 K CB 32.337 - 96 K CG 21.350 - 96 K N 116.727 - 97 S HN 8.160 - 97 S HA 4.360 - 97 S C 173.682 - 97 S CA 58.730 - 97 S CB 63.597 - 97 S N 114.317 - 98 N HN 8.410 - 98 N HA 4.830 - 98 N C 175.832 - 98 N CA 54.380 - 98 N CB 39.497 - 98 N N 121.047 - 99 D HN 8.460 - 99 D HA 5.190 - 99 D C 175.482 - 99 D CA 54.510 - 99 D CB 43.377 - 99 D N 122.047 - 100 Y HN 8.970 - 100 Y HA 3.500 - 100 Y C 174.602 - 100 Y CA 58.340 - 100 Y CB 38.617 - 100 Y N 127.027 - 101 I HN 7.830 - 101 I HA 3.730 - 101 I C 175.052 - 101 I CA 64.180 - 101 I CB 38.027 - 101 I N 127.537 - 102 G HN 6.490 - 102 G HA2 3.340 - 102 G HA3 3.480 - 102 G C 170.532 - 102 G N 102.927 - 103 G HN 9.080 - 103 G HA2 4.120 - 103 G HA3 4.830 - 103 G C 172.512 - 103 G CA 46.280 - 103 G N 107.847 - 104 C HN 9.080 - 104 C HA 4.840 - 104 C C 171.452 - 104 C CA 57.520 - 104 C CB 29.987 - 104 C N 115.007 - 105 Q HN 7.590 - 105 Q HA 5.290 - 105 Q C 174.172 - 105 Q CA 54.700 - 105 Q CB 31.237 - 105 Q CG 34.940 - 105 Q N 122.387 - 106 L HN 8.650 - 106 L HA 4.320 - 106 L C 173.922 - 106 L CA 53.610 - 106 L CB 44.747 - 106 L N 124.277 - 107 G HN 6.270 - 107 G HA2 1.840 - 107 G HA3 3.480 - 107 G C 173.552 - 107 G CA 44.240 - 107 G N 106.547 - 108 I HN 8.320 - 108 I HA 4.090 - 108 I C 175.922 - 108 I CA 62.560 - 108 I CB 38.087 - 108 I N 117.757 - 109 S HN 7.850 - 109 S HA 4.500 - 109 S C 174.252 - 109 S CA 57.790 - 109 S CB 63.117 - 109 S N 114.837 - 110 A HN 7.050 - 110 A HA 4.350 - 110 A C 174.122 - 110 A CA 51.480 - 110 A CB 20.687 - 110 A N 125.307 - 111 K HN 7.640 - 111 K HA 4.710 - 111 K C 178.162 - 111 K CA 54.850 - 111 K CB 36.027 - 111 K CG 25.200 - 111 K N 115.347 - 112 G HN 8.850 - 112 G HA2 3.930 - 112 G HA3 4.090 - 112 G CA 47.500 - 112 G N 109.887 - 113 E HN 7.620 - 113 E HA 4.230 - 113 E C 179.172 - 113 E CA 59.020 - 113 E CB 29.717 - 113 E CG 36.820 - 113 E N 120.647 - 114 R HN 8.010 - 114 R HA 4.110 - 114 R C 177.122 - 114 R CA 60.340 - 114 R CB 30.907 - 114 R CG 29.020 - 114 R N 121.877 - 115 L HN 6.570 - 115 L HA 4.360 - 115 L C 178.762 - 115 L CA 57.070 - 115 L CB 41.717 - 115 L N 121.357 - 116 K HN 8.010 - 116 K HA 4.030 - 116 K C 178.622 - 116 K CA 60.190 - 116 K CB 32.877 - 116 K CG 25.700 - 116 K N 118.267 - 117 H HN 8.260 - 117 H HA 4.560 - 117 H C 177.042 - 117 H CA 57.860 - 117 H CB 33.677 - 117 H N 118.437 - 118 W HN 7.280 - 118 W HA 4.000 - 118 W C 177.892 - 118 W CA 60.520 - 118 W CB 30.937 - 118 W N 118.607 - 119 Y HN 8.800 - 119 Y HA 4.080 - 119 Y C 178.222 - 119 Y CA 61.850 - 119 Y CB 38.397 - 119 Y N 117.407 - 120 E HN 8.800 - 120 E HA 3.880 - 120 E C 179.242 - 120 E CA 60.280 - 120 E CB 29.827 - 120 E CG 37.650 - 120 E N 119.467 - 121 C HN 7.630 - 121 C HA 4.130 - 121 C C 175.712 - 121 C CA 61.660 - 121 C CB 26.167 - 121 C N 120.157 - 122 L HN 7.640 - 122 L HA 3.600 - 122 L C 179.862 - 122 L CA 58.140 - 122 L CB 41.487 - 122 L N 118.097 - 123 K HN 8.050 - 123 K HA 4.100 - 123 K C 176.462 - 123 K CA 57.330 - 123 K CB 33.557 - 123 K CG 25.160 - 123 K N 116.897 - 124 N HN 7.520 - 124 N HA 5.040 - 124 N C 173.152 - 124 N CA 52.180 - 124 N CB 40.397 - 124 N N 120.677 - 125 K HN 8.120 - 125 K HA 4.210 - 125 K C 176.422 - 125 K CA 58.750 - 125 K CB 33.107 - 125 K CG 25.600 - 125 K N 121.017 - 126 D HN 9.450 - 126 D HA 4.410 - 126 D C 174.062 - 126 D CA 57.790 - 126 D CB 38.907 - 126 D N 115.007 - 127 K HN 7.740 - 127 K HA 4.600 - 127 K C 174.512 - 127 K CA 55.130 - 127 K CB 35.117 - 127 K CG 25.170 - 127 K N 119.127 - 128 K HN 8.680 - 128 K HA 4.530 - 128 K C 176.202 - 128 K CA 56.690 - 128 K CB 32.757 - 128 K CG 25.880 - 128 K N 127.717 - 129 I HN 9.210 - 129 I HA 4.470 - 129 I C 177.042 - 129 I CA 60.110 - 129 I CB 39.277 - 129 I N 129.087 - 130 E HN 9.440 - 130 E HA 5.420 - 130 E C 175.492 - 130 E CA 55.300 - 130 E CB 32.077 - 130 E CG 36.770 - 130 E N 128.717 - 131 R HN 8.520 - 131 R HA 4.360 - 131 R C 174.482 - 131 R CA 54.440 - 131 R CB 35.007 - 131 R CG 27.480 - 131 R N 123.767 - 132 W HN 8.250 - 132 W HA 5.060 - 132 W C 176.662 - 132 W CA 56.830 - 132 W CB 31.007 - 132 W N 122.387 - 133 H HN 9.530 - 133 H HA 5.090 - 133 H C 175.682 - 133 H CA 55.890 - 133 H CB 35.697 - 133 H N 119.637 - 134 Q HN 8.720 - 134 Q HA 4.490 - 134 Q C 175.992 - 134 Q CA 56.260 - 134 Q CB 29.967 - 134 Q CG 34.370 - 134 Q N 123.247 - 135 L HN 8.640 - 135 L HA 4.290 - 135 L C 176.542 - 135 L CA 54.420 - 135 L CB 42.317 - 135 L N 125.307 - 136 Q HN 9.060 - 136 Q HA 4.920 - 136 Q C 175.872 - 136 Q CA 54.080 - 136 Q CB 32.217 - 136 Q CG 33.930 - 136 Q N 121.017 - 137 N HN 9.180 - 137 N HA 4.890 - 137 N C 174.752 - 137 N CA 52.920 - 137 N CB 37.497 - 137 N N 121.357 - 139 N HN 8.210 - 139 N HA 4.380 - 139 N C 175.072 - 139 N CA 54.120 - 139 N CB 38.197 - 139 N N 119.637 - 140 H HN 8.080 - 140 H HA 4.620 - 140 H C 174.092 - 140 H CA 55.890 - 140 H CB 29.577 - 140 H N 120.497 - -S2 -1 0.814583356173 R -2 0.843555954702 G -3 0.891936883105 K -4 0.918580587729 I -5 0.919271733872 L -6 0.917457713321 V -7 0.906915789186 S -8 0.886465129018 L -9 0.866996921431 M -10 0.871716553629 Y -11 0.890496257 S -12 0.897987889339 T -13 0.848083003772 Q -14 0.813044777954 Q -15 0.802566178128 G -16 0.835012988161 G -17 0.86619650174 L -18 0.882505726773 I -19 0.896588996603 V -20 0.900347460139 G -21 0.907722095801 I -22 0.908857129075 I -23 0.919248300039 R -24 0.916591251056 C -25 0.898077146541 V -26 0.835946088223 H -27 0.775683118496 L -28 0.749970924172 A -29 0.770323434638 A -30 0.809528600039 M -31 0.821870283617 D -32 0.778570890914 A -33 0.755576939355 N -34 0.763670673218 G -35 0.827109406182 Y -36 0.879037135825 S -37 0.9068684565 D -38 0.909806119374 P -39 0.90309217641 F -40 0.892521064307 V -41 0.890982763018 K -42 0.894445785474 L -43 0.890915309478 W -44 0.861628136327 L -45 0.82048476246 K -47 0.790131137416 D -48 0.769860341035 M -49 0.708057719378 G -51 0.710133394593 K -52 0.776211483427 A -53 0.829985755537 K -54 0.828138669589 H -55 0.826625726303 K -56 0.779875552202 T -57 0.777768754266 Q -58 0.777720785929 I -59 0.830576303125 K -60 0.85006260785 K -61 0.867877922676 K -62 0.850101647654 T -63 0.823384080048 L -64 0.772890551849 N -65 0.727145192433 P -66 0.710504496768 E -67 0.7308790858 F -68 0.782164178557 N -69 0.81550631191 E -70 0.836296409802 E -71 0.830609890827 F -72 0.828698888533 F -73 0.821722785979 Y -74 0.812465127371 D -75 0.841764837659 I -76 0.876810189599 K -77 0.93139491025 H -79 0.908499351819 D -80 0.861970416017 L -81 0.840976970078 A -82 0.834269331827 K -83 0.861077435697 K -84 0.867813045113 S -85 0.874828080607 L -86 0.870432634664 D -87 0.878007165521 I -88 0.882216786963 S -89 0.871806620538 V -90 0.85063005419 W -91 0.834449491962 D -92 0.819144259469 Y -93 0.798258099239 D -94 0.769130746857 I -95 0.751197506087 G -96 0.735983364173 K -97 0.727167015651 S -98 0.75145897158 N -99 0.801111932929 D -100 0.867675058317 Y -101 0.891263331058 I -102 0.8980567288 G -103 0.887435042205 G -104 0.882433205539 C -105 0.886289833122 Q -106 0.888417914621 L -107 0.878047490196 G -108 0.829073589323 I -109 0.813575821994 S -110 0.813979768063 A -111 0.84437053847 K -112 0.850836643018 G -113 0.850342344345 E -114 0.850025792375 R -115 0.855031173523 L -116 0.868872280629 K -117 0.885609927227 H -118 0.903647262762 W -119 0.907587618415 Y -120 0.910195849929 E -121 0.893381111747 C -122 0.877139116993 L -123 0.814865753055 K -124 0.807398284186 N -125 0.805835598081 K -126 0.847905823596 D -127 0.836479076701 K -128 0.829901953138 K -129 0.830995951623 I -130 0.837308249724 E -131 0.82895954953 R -132 0.79901767525 W -133 0.772391766367 H -134 0.74747838109 Q -135 0.734090948646 L -136 0.728098803364 Q -137 0.69048069608 N -139 0.625011384245 N -140 0.624441277096 H - -pH -6.10 diff --git a/train_model/shifts/4369.tab b/train_model/shifts/4369.tab deleted file mode 100644 index 20bfbfe..0000000 --- a/train_model/shifts/4369.tab +++ /dev/null @@ -1,422 +0,0 @@ - -DATA SEQUENCE MPRSLKKGVF VDDHLLEKVL ELNAKGEKRL IKTWSRRSTI VPEMVGHTIA -DATA SEQUENCE VYNGKQHVPV YITENMVGHK LGEFAPTRTY RGHGKEAKAT KKK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 9 V CA 61.099 - 9 V CB 32.980 - 9 V HN 7.700 - 9 V HA 4.370 - 9 V N 117.693 - 10 F CA 58.509 - 10 F CB 39.980 - 10 F HN 8.620 - 10 F HA 4.770 - 10 F N 124.753 - 11 V CA 61.199 - 11 V CB 34.910 - 11 V HN 7.610 - 11 V HA 3.780 - 11 V N 127.443 - 12 D CA 55.079 - 12 D CB 42.760 - 12 D HN 8.110 - 12 D HA 4.360 - 12 D N 126.753 - 13 D CA 57.509 - 13 D CB 41.140 - 13 D HN 8.560 - 13 D HA 4.360 - 13 D N 125.883 - 14 H CB 31.550 - 14 H HN 8.160 - 14 H HA 4.570 - 14 H N 118.433 - 15 L CA 57.529 - 15 L CB 42.030 - 15 L CG 27.460 - 15 L HN 8.180 - 15 L HA 4.240 - 15 L N 122.013 - 16 L CA 57.599 - 16 L CB 41.390 - 16 L CG 26.750 - 16 L HN 8.210 - 16 L HA 3.910 - 16 L N 117.743 - 17 E CA 59.409 - 17 E HN 8.240 - 17 E HA 4.000 - 17 E N 116.703 - 18 K CA 57.669 - 18 K HN 7.670 - 18 K HA 4.280 - 18 K N 118.993 - 19 V CA 66.329 - 19 V CB 31.640 - 19 V HN 7.900 - 19 V HA 3.260 - 19 V N 119.533 - 20 L CA 58.059 - 20 L CB 40.810 - 20 L CG 26.880 - 20 L HN 8.610 - 20 L HA 4.090 - 20 L N 118.383 - 21 E CA 59.089 - 21 E CB 29.760 - 21 E HN 8.140 - 21 E HA 4.190 - 21 E N 122.013 - 22 L CA 58.149 - 22 L CB 40.330 - 22 L CG 27.060 - 22 L HN 8.100 - 22 L HA 4.170 - 22 L N 119.943 - 23 N CA 55.139 - 23 N CB 37.020 - 23 N HN 8.780 - 23 N HA 4.810 - 23 N N 118.943 - 24 A CA 54.679 - 24 A CB 18.170 - 24 A HN 8.140 - 24 A HA 4.340 - 24 A N 123.563 - 25 K CA 56.039 - 25 K HN 7.600 - 25 K HA 4.510 - 25 K N 115.043 - 26 G CA 46.299 - 26 G HN 8.020 - 26 G HA2 3.960 - 26 G HA3 4.030 - 26 G N 109.783 - 27 E CA 54.789 - 27 E CB 34.490 - 27 E CG 36.520 - 27 E HN 7.940 - 27 E HA 4.750 - 27 E N 118.643 - 28 K CA 55.509 - 28 K CB 34.930 - 28 K CG 24.780 - 28 K HN 8.400 - 28 K HA 4.700 - 28 K N 119.573 - 29 R CA 54.459 - 29 R CB 33.750 - 29 R HN 7.350 - 29 R HA 4.660 - 29 R N 120.063 - 30 L CA 56.389 - 30 L CB 42.490 - 30 L CG 27.030 - 30 L HN 8.420 - 30 L HA 4.490 - 30 L N 124.863 - 31 I CA 60.069 - 31 I CB 41.580 - 31 I HN 7.850 - 31 I HA 4.450 - 31 I N 127.353 - 32 K CA 55.699 - 32 K HN 8.740 - 32 K HA 5.070 - 32 K N 126.563 - 33 T CA 61.159 - 33 T CB 70.390 - 33 T HN 8.790 - 33 T HA 5.000 - 33 T N 114.813 - 34 W CA 58.139 - 34 W CB 30.780 - 34 W HN 9.060 - 34 W HA 4.920 - 34 W N 128.293 - 35 S CA 56.799 - 35 S HN 8.980 - 35 S HA 4.940 - 35 S N 118.383 - 36 R CA 58.929 - 36 R HN 8.310 - 36 R HA 3.960 - 36 R N 126.163 - 37 R CA 56.479 - 37 R CB 36.370 - 37 R CG 30.260 - 37 R HN 8.490 - 37 R HA 4.370 - 37 R N 121.703 - 38 S CA 62.369 - 38 S HN 7.430 - 38 S HA 4.520 - 38 S N 115.673 - 39 T CA 63.829 - 39 T CB 69.870 - 39 T HN 8.730 - 39 T HA 4.430 - 39 T N 121.853 - 40 I CA 61.819 - 40 I CB 37.270 - 40 I HN 8.750 - 40 I HA 4.420 - 40 I N 123.283 - 41 V CA 58.349 - 41 V CB 30.870 - 41 V HN 7.460 - 41 V HA 5.060 - 41 V N 122.643 - 42 P CA 66.129 - 42 P CB 32.130 - 42 P CG 28.170 - 42 P HA 4.190 - 43 E CA 60.279 - 43 E CB 28.970 - 43 E CG 37.840 - 43 E HN 10.250 - 43 E HA 4.140 - 43 E N 117.693 - 44 M CA 57.079 - 44 M CG 34.870 - 44 M HN 8.220 - 44 M HA 4.190 - 44 M N 113.613 - 45 V CA 65.539 - 45 V CB 30.760 - 45 V HN 7.480 - 45 V HA 3.190 - 45 V N 119.813 - 46 G CA 44.099 - 46 G HN 8.900 - 46 G HA2 3.430 - 46 G HA3 4.180 - 46 G N 115.513 - 47 H CA 57.219 - 47 H CB 32.230 - 47 H HN 7.950 - 47 H HA 4.540 - 47 H N 119.893 - 48 T CA 62.239 - 48 T CB 69.230 - 48 T HN 8.660 - 48 T HA 5.180 - 48 T N 115.553 - 49 I CA 58.349 - 49 I CB 39.880 - 49 I HN 8.730 - 49 I HA 4.810 - 49 I N 126.603 - 50 A CA 49.119 - 50 A CB 19.330 - 50 A HN 9.650 - 50 A HA 5.310 - 50 A N 132.073 - 51 V CA 60.949 - 51 V CB 34.260 - 51 V HN 8.610 - 51 V HA 4.370 - 51 V N 127.203 - 52 Y CA 58.819 - 52 Y CB 39.780 - 52 Y HN 7.960 - 52 Y HA 4.280 - 52 Y N 128.803 - 53 N CA 50.929 - 53 N HN 8.190 - 53 N HA 4.690 - 53 N N 123.603 - 54 G CA 44.709 - 54 G HN 5.520 - 54 G HA2 3.300 - 54 G HA3 4.430 - 54 G N 106.873 - 55 K CA 57.169 - 55 K CB 35.760 - 55 K CG 24.820 - 55 K HN 7.810 - 55 K HA 4.550 - 55 K N 118.583 - 56 Q CA 53.839 - 56 Q HN 8.330 - 56 Q HA 4.910 - 56 Q N 116.683 - 57 H CA 57.619 - 57 H HN 8.700 - 57 H HA 4.580 - 57 H N 119.213 - 58 V CA 59.469 - 58 V CB 33.920 - 58 V HN 8.490 - 58 V HA 4.520 - 58 V N 127.353 - 59 P CA 63.339 - 59 P CB 31.990 - 59 P CG 27.770 - 59 P HA 4.300 - 60 V CA 61.959 - 60 V CB 33.910 - 60 V HN 8.940 - 60 V HA 4.250 - 60 V N 128.783 - 61 Y CA 56.979 - 61 Y CB 38.470 - 61 Y HN 8.360 - 61 Y HA 5.000 - 61 Y N 128.953 - 62 I CA 59.169 - 62 I CB 35.000 - 62 I HN 8.100 - 62 I HA 4.290 - 62 I N 127.273 - 63 T CA 59.529 - 63 T HN 8.100 - 63 T HA 4.730 - 63 T N 120.563 - 64 E CA 59.709 - 64 E CB 29.470 - 64 E CG 36.340 - 64 E HN 9.110 - 64 E HA 3.990 - 64 E N 119.613 - 65 N CA 54.439 - 65 N CB 37.590 - 65 N HN 8.160 - 65 N HA 4.710 - 65 N N 114.583 - 66 M CA 56.539 - 66 M CB 30.830 - 66 M HN 7.710 - 66 M HA 4.040 - 66 M N 117.793 - 67 V CA 64.869 - 67 V CB 31.640 - 67 V HN 7.100 - 67 V HA 3.420 - 67 V N 119.313 - 68 G CA 44.929 - 68 G HN 9.160 - 68 G HA2 3.520 - 68 G HA3 4.500 - 68 G N 114.983 - 69 H CA 55.359 - 69 H HN 8.210 - 69 H HA 4.420 - 69 H N 119.203 - 70 K CA 55.289 - 70 K HN 9.020 - 70 K HA 5.250 - 70 K N 119.843 - 71 L CA 58.649 - 71 L HN 8.480 - 71 L HA 4.250 - 71 L N 121.213 - 72 G CA 46.199 - 72 G HN 9.030 - 72 G HA2 3.620 - 72 G HA3 3.930 - 72 G N 100.813 - 73 E CA 58.379 - 73 E CB 29.320 - 73 E HN 7.650 - 73 E HA 3.870 - 73 E N 119.643 - 74 F CA 57.119 - 74 F CB 40.180 - 74 F HN 7.320 - 74 F HA 4.670 - 74 F N 114.363 - 75 A CA 48.979 - 75 A HN 7.140 - 75 A HA 4.950 - 75 A N 120.793 - 76 P CA 63.099 - 76 P CB 32.340 - 76 P CG 27.470 - 76 P HA 4.630 - 77 T CA 61.719 - 77 T CB 70.080 - 77 T HN 8.410 - 77 T HA 4.440 - 77 T N 114.453 - 78 R HN 8.220 - 78 R HA 4.560 - 78 R N 122.353 - -S2 -9 0.722397290936 V -10 0.752826143246 F -11 0.824026656907 V -12 0.869269232184 D -13 0.887473035813 D -14 0.868430775708 H -15 0.85607448622 L -16 0.848344107944 L -17 0.86127420001 E -18 0.867736702944 K -19 0.882443877781 V -20 0.875785608578 L -21 0.857820295621 E -22 0.826075226002 L -23 0.798198107644 N -24 0.769442900224 A -25 0.762957048628 K -26 0.76389119613 G -27 0.79859252962 E -28 0.806594667083 K -29 0.819654789674 R -30 0.8084494511 L -31 0.82624301628 I -32 0.827987079591 K -33 0.836221413517 T -34 0.833818886024 W -35 0.836727178959 S -36 0.83302972364 R -37 0.817512061752 R -38 0.810510087219 S -39 0.812332002234 T -40 0.827175817349 I -41 0.854923767404 V -42 0.869951487476 P -43 0.889541635083 E -44 0.884523670445 M -45 0.886091118633 V -46 0.862228477747 G -47 0.860696412582 H -48 0.87042866199 T -49 0.899857819645 I -50 0.905896720074 A -51 0.874355359181 V -52 0.844730058971 Y -53 0.825523118935 N -54 0.838790106847 G -55 0.845373284735 K -56 0.85665667892 Q -57 0.833432095713 H -58 0.816603678289 V -59 0.7978837684 P -60 0.814689452476 V -61 0.837155599378 Y -62 0.864331573037 I -63 0.868834014064 T -64 0.860885935528 E -65 0.846859876509 N -66 0.843048214545 M -67 0.833671453117 V -68 0.822719413399 G -69 0.816692039163 H -70 0.826634478212 K -71 0.834706483352 L -72 0.825703864912 G -73 0.8289563405 E -74 0.825906148788 F -75 0.817309755579 A -76 0.711746389713 P -77 0.672285352673 T -78 0.627813216 R - -pH -6.75 diff --git a/train_model/shifts/4378.tab b/train_model/shifts/4378.tab deleted file mode 100644 index a89e7c9..0000000 --- a/train_model/shifts/4378.tab +++ /dev/null @@ -1,1314 +0,0 @@ -REMARK 6 S C 176.970 47.957 23.463 -REMARK 6 S HA 4.446 47.957 23.463 -REMARK 6 S CA 56.501 47.957 23.463 -REMARK 6 S CB 63.125 47.957 23.463 -REMARK 6 S HN 8.440 47.957 23.463 -REMARK 6 S N 118.990 47.957 23.463 -REMARK 7 K HN 8.200 44.043 23.463 -REMARK 7 K CA 55.591 44.043 23.463 -REMARK 7 K N 123.060 44.043 23.463 -REMARK 7 K C 176.390 44.043 23.463 -REMARK 7 K HA 4.566 44.043 23.463 -REMARK 7 K CB 33.945 44.043 23.463 -REMARK 36 K HN 7.220 38.130 23.463 -REMARK 36 K N 123.100 38.130 23.463 -REMARK 36 K HA 3.976 38.130 23.463 -REMARK 36 K CA 59.081 38.130 23.463 -REMARK 36 K CB 31.945 38.130 23.463 -REMARK 36 K C 177.910 38.130 23.463 -REMARK 37 D HN 7.410 39.287 23.463 -REMARK 37 D HA 4.736 39.287 23.463 -REMARK 37 D N 117.260 39.287 23.463 -REMARK 37 D CA 55.211 39.287 23.463 -REMARK 37 D CB 41.575 39.287 23.463 -REMARK 37 D C 176.420 39.287 23.463 -REMARK 41 G HN 8.640 38.750 23.463 -REMARK 41 G HA3 4.600 38.750 23.463 -REMARK 41 G N 111.290 38.750 23.463 -REMARK 41 G HA2 3.910 38.750 23.463 -REMARK 41 G CA 45.681 38.750 23.463 -REMARK 41 G C 172.720 38.750 23.463 -REMARK 42 Q HN 7.670 42.217 23.463 -REMARK 42 Q N 118.980 42.217 23.463 -REMARK 42 Q CA 53.951 42.217 23.463 -REMARK 42 Q HA 4.976 42.217 23.463 -REMARK 42 Q CB 30.755 42.217 23.463 -REMARK 42 Q CG 32.890 42.217 23.463 -REMARK 42 Q C 173.690 42.217 23.463 -REMARK 43 L CA 55.161 42.533 23.463 -REMARK 43 L HN 9.060 42.533 23.463 -REMARK 43 L HA 4.716 42.533 23.463 -REMARK 43 L N 127.530 42.533 23.463 -REMARK 43 L CB 44.515 42.533 23.463 -REMARK 43 L C 176.530 42.533 23.463 -REMARK 43 L CG 26.070 42.533 23.463 -REMARK 44 D N 125.140 43.180 23.463 -REMARK 44 D HA 5.136 43.180 23.463 -REMARK 44 D HN 8.320 43.180 23.463 -REMARK 44 D CA 51.551 43.180 23.463 -REMARK 44 D CB 41.615 43.180 23.463 -REMARK 44 D C 175.930 43.180 23.463 -REMARK 45 A HN 8.460 43.540 23.463 -REMARK 45 A N 123.460 43.540 23.463 -REMARK 45 A HA 3.456 43.540 23.463 -REMARK 45 A CA 55.881 43.540 23.463 -REMARK 45 A CB 16.935 43.540 23.463 -REMARK 45 A C 180.300 43.540 23.463 -REMARK 46 A HN 8.110 44.763 23.463 -REMARK 46 A N 121.370 44.763 23.463 -REMARK 46 A HA 4.136 44.763 23.463 -REMARK 46 A CA 54.761 44.763 23.463 -REMARK 46 A CB 17.505 44.763 23.463 -REMARK 46 A C 181.590 44.763 23.463 -REMARK 47 G HN 8.740 45.810 23.463 -REMARK 47 G HA3 4.100 45.810 23.463 -REMARK 47 G N 109.940 45.810 23.463 -REMARK 47 G CA 46.841 45.810 23.463 -REMARK 47 G HA2 4.140 45.810 23.463 -REMARK 47 G C 176.790 45.810 23.463 -REMARK 48 F HN 8.960 46.440 23.463 -REMARK 48 F N 125.930 46.440 23.463 -REMARK 48 F HA 4.536 46.440 23.463 -REMARK 48 F CA 61.631 46.440 23.463 -REMARK 48 F CB 40.685 46.440 23.463 -REMARK 48 F C 177.690 46.440 23.463 -REMARK 49 Q HN 8.580 52.123 23.463 -REMARK 49 Q N 118.540 52.123 23.463 -REMARK 49 Q HA 3.846 52.123 23.463 -REMARK 49 Q CA 59.621 52.123 23.463 -REMARK 49 Q CB 27.595 52.123 23.463 -REMARK 49 Q CG 34.100 52.123 23.463 -REMARK 49 Q C 178.460 52.123 23.463 -REMARK 50 K HN 7.690 56.093 23.463 -REMARK 50 K CA 59.651 56.093 23.463 -REMARK 50 K N 118.880 56.093 23.463 -REMARK 50 K HA 4.036 56.093 23.463 -REMARK 50 K CB 29.895 56.093 23.463 -REMARK 50 K C 179.130 56.093 23.463 -REMARK 51 I HN 7.610 56.497 23.463 -REMARK 51 I CA 64.931 56.497 23.463 -REMARK 51 I N 120.870 56.497 23.463 -REMARK 51 I HA 3.756 56.497 23.463 -REMARK 51 I CB 37.785 56.497 23.463 -REMARK 51 I C 178.300 56.497 23.463 -REMARK 52 Y HN 7.770 56.850 23.463 -REMARK 52 Y CA 63.381 56.850 23.463 -REMARK 52 Y N 120.190 56.850 23.463 -REMARK 52 Y HA 4.126 56.850 23.463 -REMARK 52 Y CB 39.345 56.850 23.463 -REMARK 52 Y C 178.980 56.850 23.463 -REMARK 53 K HN 8.260 61.240 23.463 -REMARK 53 K CA 58.191 61.240 23.463 -REMARK 53 K N 118.950 61.240 23.463 -REMARK 53 K HA 4.116 61.240 23.463 -REMARK 53 K CB 32.195 61.240 23.463 -REMARK 53 K CG 25.320 61.240 23.463 -REMARK 53 K C 177.950 61.240 23.463 -REMARK 54 Q HN 7.510 65.163 23.463 -REMARK 54 Q HA 3.976 65.163 23.463 -REMARK 54 Q N 117.020 65.163 23.463 -REMARK 54 Q CA 57.821 65.163 23.463 -REMARK 54 Q CB 28.035 65.163 23.463 -REMARK 54 Q C 177.680 65.163 23.463 -REMARK 54 Q CG 33.950 65.163 23.463 -REMARK 55 F HN 7.350 67.227 23.463 -REMARK 55 F N 117.400 67.227 23.463 -REMARK 55 F HA 4.346 67.227 23.463 -REMARK 55 F CA 58.561 67.227 23.463 -REMARK 55 F CB 39.875 67.227 23.463 -REMARK 55 F C 175.450 67.227 23.463 -REMARK 56 F HN 7.960 67.143 23.463 -REMARK 56 F N 117.990 67.143 23.463 -REMARK 56 F HA 5.026 67.143 23.463 -REMARK 56 F CA 55.871 67.143 23.463 -REMARK 56 F CB 39.175 67.143 23.463 -REMARK 56 F C 173.830 67.143 23.463 -REMARK 57 P CG 26.550 67.507 23.463 -REMARK 57 P HA 4.596 67.507 23.463 -REMARK 57 P CA 64.331 67.507 23.463 -REMARK 57 P CB 31.935 67.507 23.463 -REMARK 57 P C 178.460 67.507 23.463 -REMARK 58 F HN 8.420 66.477 23.463 -REMARK 58 F N 117.880 66.477 23.463 -REMARK 58 F HA 4.976 66.477 23.463 -REMARK 58 F CA 57.371 66.477 23.463 -REMARK 58 F CB 38.835 66.477 23.463 -REMARK 58 F C 175.960 66.477 23.463 -REMARK 59 G HN 7.660 60.150 23.463 -REMARK 59 G HA2 4.700 60.150 23.463 -REMARK 59 G N 110.370 60.150 23.463 -REMARK 59 G HA3 4.190 60.150 23.463 -REMARK 59 G CA 44.071 60.150 23.463 -REMARK 59 G C 172.980 60.150 23.463 -REMARK 60 D HN 8.160 51.673 23.463 -REMARK 60 D HA 5.496 51.673 23.463 -REMARK 60 D N 119.420 51.673 23.463 -REMARK 60 D CA 50.061 51.673 23.463 -REMARK 60 D CB 41.855 51.673 23.463 -REMARK 60 D C 175.860 51.673 23.463 -REMARK 61 P C 175.330 43.633 23.463 -REMARK 61 P HA 4.226 43.633 23.463 -REMARK 61 P CA 62.921 43.633 23.463 -REMARK 61 P CB 32.985 43.633 23.463 -REMARK 76 K HN 7.900 39.313 23.463 -REMARK 76 K HA 4.096 39.313 23.463 -REMARK 76 K N 116.260 39.313 23.463 -REMARK 76 K CA 56.421 39.313 23.463 -REMARK 76 K CB 28.865 39.313 23.463 -REMARK 76 K C 176.280 39.313 23.463 -REMARK 130 Q HN 8.660 40.630 23.463 -REMARK 130 Q N 119.280 40.630 23.463 -REMARK 130 Q CA 58.911 40.630 23.463 -REMARK 130 Q HA 4.206 40.630 23.463 -REMARK 130 Q CB 28.925 40.630 23.463 -REMARK 130 Q CG 34.670 40.630 23.463 -REMARK 130 Q C 178.510 40.630 23.463 -REMARK 131 M HN 7.870 46.037 23.463 -REMARK 131 M HA 3.846 46.037 23.463 -REMARK 131 M N 122.060 46.037 23.463 -REMARK 131 M CA 59.021 46.037 23.463 -REMARK 131 M CB 34.685 46.037 23.463 -REMARK 131 M C 176.500 46.037 23.463 -REMARK 132 V HN 8.400 48.173 23.463 -REMARK 132 V HA 4.066 48.173 23.463 -REMARK 132 V N 114.210 48.173 23.463 -REMARK 132 V CA 63.621 48.173 23.463 -REMARK 132 V CB 32.435 48.173 23.463 -REMARK 132 V C 178.400 48.173 23.463 -REMARK 190 V CA 63.271 38.043 23.463 -REMARK 190 V N 123.670 38.043 23.463 -REMARK 190 V HA 4.146 38.043 23.463 -REMARK 190 V HN 7.560 38.043 23.463 -REMARK 190 V CB 33.345 38.043 23.463 -REMARK 190 V C 181.080 38.043 23.463 - -DATA SEQUENCE MGKSNSKLKP EVVEELTRKT YFTEKEVQQW YKGFIKDCPS GQLDAAGFQK -DATA SEQUENCE IYKQFFPFGD PTKFATFVFN VFDENKDGRI EFSEFIQALS VTSRGTLDEK -DATA SEQUENCE LRWAFKLYDL DNDGYITRNE MLDIVDAIYQ MVGNTVELPE EENTPEKRVD -DATA SEQUENCE RIFAMMDKNA DGKLTLQEFQ EGSKADPSIV QALSLYDGLV - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 8 L HN 8.510 - 8 L N 125.210 - 8 L HA 4.156 - 8 L CA 54.031 - 8 L CB 42.665 - 8 L CG 25.971 - 8 L C 177.400 - 9 K HN 8.430 - 9 K N 125.570 - 9 K HA 4.506 - 9 K CA 55.011 - 9 K CB 31.635 - 9 K C 175.950 - 10 P HA 4.236 - 10 P CA 65.701 - 10 P CB 31.935 - 10 P CG 27.191 - 10 P C 179.000 - 11 E HN 10.060 - 11 E N 118.510 - 11 E HA 4.276 - 11 E CA 59.481 - 11 E CB 28.635 - 11 E CG 36.161 - 11 E C 179.470 - 12 V HN 7.540 - 12 V HA 4.006 - 12 V N 123.180 - 12 V CA 65.071 - 12 V CB 31.205 - 12 V C 177.940 - 13 V HN 7.810 - 13 V N 121.350 - 13 V HA 3.526 - 13 V CA 67.111 - 13 V CB 31.215 - 13 V C 178.430 - 14 E HN 8.390 - 14 E N 120.060 - 14 E HA 4.096 - 14 E CA 59.481 - 14 E C 179.040 - 14 E CB 29.295 - 15 E HN 7.610 - 15 E CA 59.271 - 15 E N 120.610 - 15 E HA 4.126 - 15 E CB 29.255 - 15 E CG 35.981 - 15 E C 179.120 - 16 L HN 8.520 - 16 L HA 4.216 - 16 L N 118.800 - 16 L CA 57.881 - 16 L CB 41.845 - 16 L CG 26.501 - 16 L C 180.590 - 17 T HN 8.710 - 17 T HA 4.266 - 17 T N 115.340 - 17 T CA 65.111 - 17 T CB 69.095 - 17 T C 175.240 - 18 R HN 7.580 - 18 R N 120.380 - 18 R CA 58.011 - 18 R HA 4.396 - 18 R CB 30.275 - 18 R CG 27.601 - 18 R C 178.470 - 19 K HN 7.680 - 19 K HA 4.426 - 19 K N 117.090 - 19 K CA 56.381 - 19 K CB 34.235 - 19 K CG 26.921 - 19 K C 175.890 - 20 T HN 7.510 - 20 T HA 4.696 - 20 T N 110.070 - 20 T CA 59.941 - 20 T CB 72.705 - 20 T C 173.280 - 21 Y HN 7.710 - 21 Y CA 57.391 - 21 Y N 115.520 - 21 Y HA 4.206 - 21 Y C 176.010 - 21 Y CB 38.535 - 22 F HN 7.860 - 22 F N 120.490 - 22 F HA 5.196 - 22 F CA 56.991 - 22 F CB 41.835 - 22 F C 176.390 - 23 T HN 9.500 - 23 T HA 4.616 - 23 T N 113.210 - 23 T CA 60.511 - 23 T CB 71.475 - 23 T C 175.940 - 24 E HN 9.320 - 24 E N 122.150 - 24 E CA 60.371 - 24 E HA 3.816 - 24 E CB 28.815 - 24 E CG 35.911 - 24 E C 178.530 - 25 K HN 8.210 - 25 K CA 59.161 - 25 K N 118.830 - 25 K HA 4.106 - 25 K CB 32.315 - 25 K CG 25.101 - 25 K C 180.010 - 26 E HN 7.760 - 26 E HA 4.096 - 26 E N 120.530 - 26 E CA 59.181 - 26 E C 179.190 - 26 E CB 30.115 - 27 V CA 68.121 - 27 V HN 9.070 - 27 V N 120.850 - 27 V HA 3.676 - 27 V CB 31.345 - 27 V C 178.220 - 28 Q CA 59.351 - 28 Q HN 8.130 - 28 Q N 117.290 - 28 Q HA 4.276 - 28 Q CB 28.355 - 28 Q CG 33.251 - 28 Q C 179.170 - 29 Q HN 8.260 - 29 Q N 122.180 - 29 Q HA 4.116 - 29 Q CA 59.171 - 29 Q CB 28.365 - 29 Q CG 33.661 - 29 Q C 179.970 - 30 W HA 4.726 - 30 W HN 8.860 - 30 W CA 60.681 - 30 W N 121.880 - 30 W CB 29.525 - 30 W C 179.320 - 31 Y HN 8.860 - 31 Y CA 62.111 - 31 Y N 122.140 - 31 Y HA 3.796 - 31 Y CB 37.575 - 31 Y C 176.410 - 32 K HN 7.900 - 32 K N 118.380 - 32 K HA 3.836 - 32 K CA 59.441 - 32 K CB 32.265 - 32 K CG 24.191 - 32 K C 179.990 - 33 G HN 7.770 - 33 G HA3 4.000 - 33 G N 105.660 - 33 G CA 47.121 - 33 G HA2 4.110 - 33 G C 175.160 - 34 F HN 8.710 - 34 F N 125.490 - 34 F HA 4.186 - 34 F CA 61.301 - 34 F CB 40.705 - 34 F C 176.940 - 35 I HN 8.380 - 35 I HA 3.946 - 35 I N 116.330 - 35 I CA 59.811 - 35 I CB 37.765 - 35 I C 178.450 - 38 C HN 8.040 - 38 C N 121.310 - 38 C HA 4.716 - 38 C CA 55.631 - 39 P C 178.500 - 39 P CG 26.991 - 39 P HA 4.586 - 39 P CA 64.661 - 39 P CB 31.465 - 40 S HN 8.270 - 40 S CA 59.191 - 40 S N 112.130 - 40 S HA 4.816 - 40 S C 176.350 - 40 S CB 64.435 - 62 T HN 8.220 - 62 T CA 68.141 - 62 T N 117.980 - 62 T HA 4.136 - 62 T C 176.640 - 62 T CB 68.185 - 63 K N 123.180 - 63 K HA 3.846 - 63 K CA 59.791 - 63 K HN 8.670 - 63 K CB 32.395 - 63 K CG 25.591 - 63 K C 178.470 - 64 F HN 9.250 - 64 F CA 62.771 - 64 F N 121.350 - 64 F HA 4.156 - 64 F CB 39.605 - 64 F C 176.910 - 65 A HN 9.080 - 65 A N 119.030 - 65 A HA 3.606 - 65 A CA 54.761 - 65 A CB 18.315 - 65 A C 179.560 - 66 T HN 7.640 - 66 T N 114.590 - 66 T CA 66.961 - 66 T HA 4.126 - 66 T CB 68.285 - 66 T C 176.220 - 67 F HN 7.440 - 67 F CA 59.671 - 67 F N 121.290 - 67 F HA 4.616 - 67 F CB 37.835 - 67 F C 179.530 - 68 V HA 3.556 - 68 V N 120.560 - 68 V HN 8.370 - 68 V CA 66.151 - 68 V CB 31.905 - 68 V C 177.920 - 69 F HN 8.690 - 69 F CA 61.781 - 69 F N 124.110 - 69 F HA 3.886 - 69 F C 176.580 - 69 F CB 38.605 - 70 N HN 7.450 - 70 N HA 4.496 - 70 N N 113.320 - 70 N CA 55.631 - 70 N CB 38.315 - 70 N CG 176.451 - 70 N C 176.430 - 71 V HN 7.500 - 71 V HA 3.756 - 71 V N 118.290 - 71 V CA 64.551 - 71 V CB 31.465 - 71 V C 178.070 - 72 F HN 8.100 - 72 F HA 4.376 - 72 F N 120.680 - 72 F CA 59.931 - 72 F CB 39.945 - 72 F C 177.880 - 73 D HN 7.820 - 73 D HA 4.506 - 73 D N 117.970 - 73 D CA 52.551 - 73 D CB 38.215 - 73 D C 176.510 - 74 E HN 7.860 - 74 E CA 59.641 - 74 E N 129.780 - 74 E HA 4.036 - 74 E CB 30.865 - 74 E C 177.500 - 74 E CG 35.841 - 75 N CA 51.751 - 75 N CB 36.805 - 75 N HN 8.040 - 75 N N 113.160 - 75 N HA 4.776 - 75 N C 174.950 - 77 D HN 8.440 - 77 D N 118.960 - 77 D HA 4.776 - 77 D CA 52.961 - 77 D CB 40.835 - 77 D C 178.470 - 78 G HN 10.610 - 78 G N 113.680 - 78 G HA3 3.950 - 78 G C 174.440 - 78 G HA2 4.510 - 78 G CA 45.491 - 79 R HN 8.260 - 79 R HA 5.336 - 79 R N 119.590 - 79 R CA 53.161 - 79 R CB 33.735 - 79 R CG 26.281 - 79 R C 175.110 - 80 I HN 9.900 - 80 I N 126.990 - 80 I HA 5.016 - 80 I CA 59.751 - 80 I CB 38.725 - 80 I C 176.300 - 81 E HN 8.860 - 81 E N 127.640 - 81 E HA 5.466 - 81 E CA 54.451 - 81 E CB 32.325 - 81 E CG 36.961 - 81 E C 177.570 - 82 F HN 9.930 - 82 F N 124.920 - 82 F CA 62.621 - 82 F HA 3.466 - 82 F CB 38.145 - 82 F C 176.980 - 83 S HN 9.330 - 83 S N 113.240 - 83 S CA 61.631 - 83 S HA 3.786 - 83 S C 176.880 - 84 E HN 6.780 - 84 E N 121.450 - 84 E HA 4.196 - 84 E CA 58.301 - 84 E CB 30.125 - 84 E C 179.060 - 84 E CG 34.071 - 85 F HN 8.390 - 85 F N 122.800 - 85 F CA 61.321 - 85 F HA 4.136 - 85 F CB 39.685 - 85 F C 175.970 - 86 I HN 8.650 - 86 I HA 3.526 - 86 I N 117.600 - 86 I CA 60.941 - 86 I CB 37.205 - 86 I C 177.390 - 87 Q HN 7.440 - 87 Q N 123.000 - 87 Q HA 3.966 - 87 Q CA 59.411 - 87 Q CB 28.785 - 87 Q C 177.890 - 88 A HN 7.290 - 88 A N 122.560 - 88 A HA 3.536 - 88 A CA 54.611 - 88 A CB 16.075 - 88 A C 180.520 - 89 L HN 7.800 - 89 L HA 3.666 - 89 L N 119.740 - 89 L CA 56.871 - 89 L CB 41.325 - 89 L C 179.450 - 89 L CG 26.561 - 90 S HN 8.100 - 90 S N 115.160 - 90 S CA 61.351 - 90 S HA 3.626 - 90 S CB 62.365 - 90 S C 176.400 - 91 V HN 7.700 - 91 V HA 3.586 - 91 V N 118.600 - 91 V CA 66.431 - 91 V CB 31.515 - 91 V C 177.900 - 92 T HN 7.400 - 92 T HA 3.746 - 92 T N 107.390 - 92 T CA 64.901 - 92 T CB 69.195 - 92 T C 176.310 - 93 S HN 7.980 - 93 S N 115.050 - 93 S CA 59.971 - 93 S HA 4.756 - 93 S CB 64.635 - 93 S C 175.670 - 94 R HN 7.980 - 94 R CA 55.891 - 94 R N 121.800 - 94 R HA 4.566 - 94 R CB 33.365 - 94 R C 175.300 - 94 R CG 24.551 - 95 G HN 7.600 - 95 G HA3 4.420 - 95 G N 107.770 - 95 G CA 45.531 - 95 G HA2 4.120 - 95 G C 174.510 - 96 T HN 8.800 - 96 T HA 4.386 - 96 T N 112.230 - 96 T CA 61.301 - 96 T CB 70.945 - 96 T C 175.470 - 97 L HN 8.910 - 97 L HA 4.776 - 97 L N 123.340 - 97 L CA 59.001 - 97 L C 178.840 - 97 L CB 41.175 - 98 D HN 8.290 - 98 D HA 4.426 - 98 D N 116.610 - 98 D CA 57.891 - 98 D CB 41.235 - 98 D C 178.970 - 99 E HN 7.800 - 99 E N 120.130 - 99 E HA 4.086 - 99 E CA 59.541 - 99 E CB 29.745 - 99 E C 180.380 - 100 K HN 8.920 - 100 K N 121.010 - 100 K HA 3.956 - 100 K CA 60.651 - 100 K CB 33.745 - 100 K C 179.630 - 101 L HN 8.980 - 101 L N 120.850 - 101 L HA 4.386 - 101 L CA 58.261 - 101 L CB 42.145 - 101 L C 179.450 - 102 R HN 8.080 - 102 R N 119.740 - 102 R HA 4.116 - 102 R CA 60.011 - 102 R CB 29.295 - 102 R C 179.050 - 102 R CG 27.111 - 103 W HN 8.020 - 103 W N 122.600 - 103 W CA 61.951 - 103 W HA 4.136 - 103 W CB 29.275 - 103 W C 177.950 - 104 A HN 9.060 - 104 A CA 55.141 - 104 A N 120.680 - 104 A HA 4.186 - 104 A CB 18.445 - 104 A C 178.760 - 105 F HN 8.650 - 105 F CA 62.501 - 105 F N 119.520 - 105 F HA 4.156 - 105 F C 176.230 - 105 F CB 39.345 - 106 K HN 7.240 - 106 K HA 3.966 - 106 K N 115.410 - 106 K CA 58.491 - 106 K CB 31.955 - 106 K CG 24.031 - 106 K C 178.000 - 107 L N 119.810 - 107 L CA 57.041 - 107 L HN 7.340 - 107 L HA 3.716 - 107 L CB 41.175 - 107 L CG 26.981 - 107 L C 176.390 - 108 Y HN 7.400 - 108 Y HA 4.096 - 108 Y N 113.780 - 108 Y CA 59.661 - 108 Y CB 39.735 - 108 Y C 175.590 - 109 D HN 7.620 - 109 D HA 4.536 - 109 D N 115.660 - 109 D CA 51.701 - 109 D CB 37.875 - 109 D C 177.980 - 110 L HN 7.590 - 110 L N 126.110 - 110 L CA 57.991 - 110 L HA 4.036 - 110 L CB 42.685 - 110 L C 179.510 - 110 L CG 26.801 - 111 D HN 8.320 - 111 D HA 4.656 - 111 D N 115.540 - 111 D CA 52.471 - 111 D C 176.960 - 111 D CB 39.565 - 112 N HN 8.220 - 112 N N 118.220 - 112 N HA 4.446 - 112 N CA 54.481 - 112 N CB 38.065 - 112 N C 175.160 - 112 N CG 178.481 - 113 D HN 8.790 - 113 D N 120.590 - 113 D HA 4.746 - 113 D CA 54.041 - 113 D CB 41.305 - 113 D C 177.730 - 114 G HN 10.750 - 114 G N 114.210 - 114 G CA 44.831 - 114 G HA3 4.230 - 114 G HA2 3.620 - 114 G C 172.720 - 115 Y HN 8.370 - 115 Y HA 5.496 - 115 Y N 118.370 - 115 Y CA 55.471 - 115 Y CB 42.065 - 115 Y C 175.910 - 116 I HN 9.700 - 116 I N 126.080 - 116 I HA 4.896 - 116 I CA 60.471 - 116 I CB 39.725 - 116 I C 177.910 - 117 T HN 9.600 - 117 T N 120.730 - 117 T HA 5.086 - 117 T CA 60.671 - 117 T CB 71.015 - 117 T C 176.300 - 118 R HN 8.370 - 118 R CA 60.371 - 118 R N 122.490 - 118 R HA 3.416 - 118 R CG 27.541 - 118 R CB 29.435 - 118 R C 177.910 - 119 N HN 8.370 - 119 N HA 4.386 - 119 N N 115.370 - 119 N CA 56.201 - 119 N CB 37.545 - 119 N C 177.980 - 120 E HN 7.560 - 120 E CA 59.641 - 120 E N 122.080 - 120 E HA 4.106 - 120 E C 177.550 - 120 E CB 29.015 - 121 M HN 8.150 - 121 M HA 4.286 - 121 M N 116.770 - 121 M CA 59.261 - 121 M CB 32.705 - 121 M CG 33.311 - 121 M C 178.180 - 122 L HN 8.830 - 122 L N 119.670 - 122 L HA 3.976 - 122 L CA 58.461 - 122 L CB 41.665 - 122 L C 177.960 - 122 L CG 26.831 - 123 D HN 7.720 - 123 D HA 4.556 - 123 D N 120.810 - 123 D CA 56.311 - 123 D CB 40.315 - 123 D C 179.980 - 124 I HN 7.650 - 124 I N 119.190 - 124 I CA 62.561 - 124 I HA 3.896 - 124 I CB 35.475 - 124 I C 178.420 - 125 V HN 9.180 - 125 V N 121.780 - 125 V HA 3.726 - 125 V CA 67.481 - 125 V CB 31.445 - 125 V C 178.440 - 126 D HN 9.270 - 126 D N 121.090 - 126 D CA 58.271 - 126 D HA 4.346 - 126 D CB 42.755 - 126 D C 178.070 - 127 A HN 7.930 - 127 A N 121.400 - 127 A HA 4.246 - 127 A CA 55.561 - 127 A CB 18.105 - 127 A C 181.290 - 128 I HN 9.080 - 128 I CA 66.391 - 128 I N 123.640 - 128 I HA 3.406 - 128 I CB 38.205 - 128 I C 177.980 - 129 Y HN 9.280 - 129 Y N 123.350 - 129 Y HA 4.306 - 129 Y CA 61.131 - 129 Y CB 36.335 - 129 Y C 180.340 - 133 G HN 7.990 - 133 G HA3 4.210 - 133 G N 109.210 - 133 G HA2 4.050 - 133 G CA 46.241 - 133 G C 174.150 - 134 N HN 8.620 - 134 N N 119.840 - 134 N HA 4.976 - 134 N CA 53.161 - 134 N CB 38.175 - 134 N C 176.440 - 135 T HN 8.210 - 135 T HA 4.266 - 135 T N 111.850 - 135 T CA 63.071 - 135 T C 174.840 - 135 T CB 70.185 - 136 V HN 7.510 - 136 V N 119.200 - 136 V HA 4.326 - 136 V CA 61.131 - 136 V CB 33.565 - 136 V C 175.340 - 137 E HN 8.430 - 137 E N 124.660 - 137 E HA 4.406 - 137 E CA 55.891 - 137 E CB 29.715 - 137 E CG 36.201 - 137 E C 176.160 - 138 L HN 8.300 - 138 L N 127.180 - 138 L HA 4.716 - 138 L CA 52.301 - 138 L CB 41.855 - 139 P C 178.230 - 139 P HA 4.536 - 139 P CA 62.561 - 139 P CB 31.795 - 139 P CG 26.931 - 140 E HN 8.870 - 140 E N 125.520 - 140 E CA 59.611 - 140 E HA 4.026 - 140 E C 178.440 - 140 E CB 29.675 - 141 E HN 9.200 - 141 E N 115.690 - 141 E HA 4.246 - 141 E CA 58.291 - 141 E CB 29.225 - 141 E C 176.450 - 141 E CG 34.241 - 142 E HN 8.100 - 142 E HA 4.656 - 142 E N 116.650 - 142 E CA 54.761 - 142 E CB 31.095 - 142 E C 176.250 - 143 N HN 7.680 - 143 N CA 54.711 - 143 N N 119.610 - 143 N HA 4.166 - 143 N C 174.890 - 143 N CB 37.405 - 144 T HN 7.490 - 144 T HA 4.976 - 144 T N 109.940 - 144 T CA 58.301 - 144 T CB 70.025 - 144 T C 172.780 - 145 P C 177.560 - 145 P CA 65.421 - 145 P CB 31.985 - 146 E HN 8.860 - 146 E HA 3.776 - 146 E N 117.130 - 146 E CA 60.571 - 146 E CG 36.731 - 146 E C 178.440 - 146 E CB 29.035 - 147 K HN 7.690 - 147 K HA 4.596 - 147 K N 119.350 - 147 K CA 59.601 - 147 K C 179.730 - 147 K CB 33.265 - 148 R HN 7.950 - 148 R N 120.140 - 148 R HA 4.166 - 148 R CA 59.031 - 148 R CB 29.465 - 148 R C 178.010 - 149 V HA 3.736 - 149 V HN 8.710 - 149 V CA 67.541 - 149 V N 119.620 - 149 V CB 31.315 - 149 V C 177.890 - 150 D HN 8.540 - 150 D N 121.030 - 150 D HA 4.606 - 150 D CA 57.981 - 150 D CB 39.925 - 150 D C 179.960 - 151 R HN 7.950 - 151 R HA 4.656 - 151 R N 121.470 - 151 R CA 59.571 - 151 R C 179.180 - 151 R CB 29.845 - 152 I HN 8.530 - 152 I N 121.470 - 152 I HA 3.826 - 152 I CA 65.231 - 152 I CB 37.755 - 152 I C 178.930 - 153 F HN 9.300 - 153 F N 121.370 - 153 F HA 3.806 - 153 F CA 63.581 - 153 F CB 38.145 - 153 F C 178.530 - 154 A HN 8.240 - 154 A N 121.750 - 154 A HA 4.276 - 154 A CA 55.011 - 154 A CB 17.945 - 154 A C 180.110 - 155 M HN 7.710 - 155 M HA 4.386 - 155 M N 114.930 - 155 M CA 57.691 - 155 M CB 33.915 - 155 M CG 31.581 - 155 M C 178.050 - 156 M HN 8.420 - 156 M HA 4.556 - 156 M N 114.520 - 156 M CA 57.271 - 156 M C 177.180 - 156 M CB 34.595 - 156 M CG 33.691 - 157 D HN 8.550 - 157 D N 120.060 - 157 D HA 4.746 - 157 D CA 53.011 - 157 D CB 38.785 - 157 D C 177.910 - 158 K HN 7.970 - 158 K HA 4.126 - 158 K N 128.080 - 158 K CA 58.501 - 158 K CB 32.375 - 158 K CG 24.731 - 158 K C 177.510 - 159 N HN 8.070 - 159 N HA 4.916 - 159 N N 114.120 - 159 N CA 51.561 - 159 N CB 36.585 - 159 N C 174.350 - 160 A HN 7.920 - 160 A HA 4.126 - 160 A N 121.840 - 160 A CA 53.401 - 160 A CB 16.985 - 160 A C 176.310 - 161 D HN 8.390 - 161 D HA 4.796 - 161 D N 117.590 - 161 D CA 52.921 - 161 D CB 40.545 - 161 D C 178.480 - 162 G HN 10.630 - 162 G N 113.740 - 162 G HA3 3.780 - 162 G HA2 4.340 - 162 G CA 45.831 - 162 G C 173.650 - 163 K HN 8.200 - 163 K HA 5.416 - 163 K N 118.420 - 163 K CA 54.141 - 163 K CB 36.445 - 163 K CG 23.971 - 163 K C 175.120 - 164 L HN 10.030 - 164 L N 125.250 - 164 L HA 5.896 - 164 L CA 52.941 - 164 L CB 43.085 - 164 L CG 25.881 - 164 L C 178.440 - 165 T HN 8.930 - 165 T N 114.560 - 165 T CA 59.941 - 165 T CB 71.655 - 165 T HA 4.806 - 165 T C 175.820 - 166 L HN 9.040 - 166 L N 124.340 - 166 L CA 58.511 - 166 L HA 3.576 - 166 L CB 40.055 - 166 L CG 26.531 - 166 L C 178.530 - 167 Q HN 8.240 - 167 Q HA 4.206 - 167 Q N 118.530 - 167 Q CA 60.031 - 167 Q C 179.480 - 167 Q CB 27.885 - 168 E HN 8.070 - 168 E HA 4.236 - 168 E N 120.080 - 168 E CA 59.141 - 168 E CB 30.475 - 168 E C 180.630 - 169 F HN 9.050 - 169 F N 123.580 - 169 F HA 4.456 - 169 F CA 61.111 - 169 F CB 41.025 - 169 F C 177.510 - 170 Q HN 9.570 - 170 Q N 120.950 - 170 Q HA 3.956 - 170 Q CA 59.671 - 170 Q CB 28.495 - 170 Q C 179.060 - 170 Q CG 34.111 - 171 E HN 8.380 - 171 E N 119.690 - 171 E HA 4.086 - 171 E CA 59.221 - 171 E CB 29.375 - 171 E CG 36.331 - 171 E C 180.150 - 172 G HN 8.530 - 172 G N 108.300 - 172 G HA3 4.220 - 172 G CA 46.551 - 172 G HA2 4.270 - 172 G C 176.110 - 173 S HN 8.030 - 173 S HA 4.046 - 173 S N 117.920 - 173 S CA 61.231 - 173 S CB 62.965 - 173 S C 175.150 - 174 K HN 7.300 - 174 K N 120.260 - 174 K HA 4.086 - 174 K CA 58.421 - 174 K CB 32.205 - 174 K CG 25.241 - 174 K C 177.930 - 175 A N 120.970 - 175 A HN 7.400 - 175 A HA 4.416 - 175 A CA 52.931 - 175 A CB 18.915 - 175 A C 178.020 - 176 D HN 7.680 - 176 D HA 5.016 - 176 D N 115.270 - 176 D CA 51.111 - 176 D CB 40.965 - 176 D C 173.300 - 177 P C 178.780 - 177 P HA 4.646 - 177 P CB 32.055 - 177 P CA 63.861 - 177 P CG 26.441 - 178 S HN 8.390 - 178 S CA 61.661 - 178 S HA 4.256 - 178 S N 117.160 - 178 S CB 62.685 - 178 S C 176.910 - 179 I HN 7.560 - 179 I N 121.730 - 179 I HA 4.146 - 179 I CA 62.981 - 179 I CB 37.865 - 179 I C 177.200 - 180 V HN 7.590 - 180 V HA 4.356 - 180 V N 117.400 - 180 V CA 62.991 - 180 V CB 31.885 - 180 V C 176.940 - 181 Q HN 7.970 - 181 Q HA 4.286 - 181 Q N 122.290 - 181 Q CA 57.471 - 181 Q CG 33.691 - 181 Q CB 28.675 - 181 Q C 176.920 - 182 A HN 7.960 - 182 A N 121.460 - 182 A HA 4.286 - 182 A CA 53.761 - 182 A CB 18.545 - 182 A C 177.460 - 183 L HN 7.670 - 183 L HA 4.506 - 183 L N 115.980 - 183 L CA 55.231 - 183 L CB 41.845 - 183 L CG 27.361 - 183 L C 176.490 - 184 S HN 7.890 - 184 S N 114.770 - 184 S CA 57.911 - 184 S HA 4.656 - 184 S CB 63.885 - 184 S C 174.990 - 185 L HN 8.100 - 185 L CA 55.881 - 185 L N 125.700 - 185 L HA 4.226 - 185 L CB 42.775 - 185 L C 176.320 - 185 L CG 27.021 - 186 Y HN 7.540 - 186 Y HA 4.286 - 186 Y N 116.710 - 186 Y CA 58.451 - 186 Y CB 38.085 - 186 Y C 176.850 - 187 D HN 7.940 - 187 D CA 55.151 - 187 D N 121.630 - 187 D HA 4.246 - 187 D C 176.910 - 187 D CB 41.235 - 188 G HN 8.160 - 188 G HA3 4.030 - 188 G N 109.920 - 188 G CA 45.591 - 188 G HA2 4.060 - 188 G C 174.220 - 189 L HN 8.090 - 189 L HA 4.436 - 189 L N 122.360 - 189 L CA 55.671 - 189 L CB 42.695 - 189 L CG 29.241 - 189 L C 176.290 - -S2 -8 0.714742812692 L -9 0.756223522922 K -10 0.826621011825 P -11 0.876295903644 E -12 0.889556947895 V -13 0.899621748758 V -14 0.896331968972 E -15 0.886110040498 E -16 0.86220926962 L -17 0.824507590948 T -18 0.805355834229 R -19 0.791312824275 K -20 0.805686077565 T -21 0.810527364958 Y -22 0.838356473861 F -23 0.860834135367 T -24 0.890663088248 E -25 0.900168024105 K -26 0.905499287928 E -27 0.906063199952 V -28 0.903033747378 Q -29 0.898635129766 Q -30 0.894686487622 W -31 0.887221416767 Y -32 0.878910455487 K -33 0.864170922843 G -34 0.856877007557 F -35 0.840627243914 I -38 0.75829717615 C -39 0.749016052328 P -40 0.751452539671 S -62 0.914631172818 T -63 0.906751829294 K -64 0.904524160811 F -65 0.901183201466 A -66 0.897837830383 T -67 0.892032666005 F -68 0.889839123452 V -69 0.884133835686 F -70 0.871003136671 N -71 0.844342562436 V -72 0.836525715692 F -73 0.829831514449 D -74 0.835865954067 E -75 0.801593067348 N -77 0.790482135692 D -78 0.832947565926 G -79 0.87860124329 R -80 0.904378369944 I -81 0.921085693354 E -82 0.923346739143 F -83 0.908898778158 S -84 0.882690878431 E -85 0.862773541906 F -86 0.865972774793 I -87 0.882042027663 Q -88 0.898172485907 A -89 0.899996482914 L -90 0.903751482899 S -91 0.897819841386 V -92 0.881932347581 T -93 0.821448769323 S -94 0.750147487374 R -95 0.724361513433 G -96 0.761184178953 T -97 0.841964099054 L -98 0.89948545688 D -99 0.90924812066 E -100 0.901982763399 K -101 0.892176392171 L -102 0.888955379945 R -103 0.886184695661 W -104 0.880659850591 A -105 0.873201296507 F -106 0.864226547096 K -107 0.856576695625 L -108 0.853603433683 Y -109 0.847474108826 D -110 0.82522742329 L -111 0.780892282494 D -112 0.768464426323 N -113 0.789091437221 D -114 0.84063818115 G -115 0.874953860511 Y -116 0.89152627483 I -117 0.901737541028 T -118 0.902763617929 R -119 0.89563454312 N -120 0.88292911377 E -121 0.880589826188 M -122 0.879881938096 L -123 0.89020923448 D -124 0.896448829659 I -125 0.909300942723 V -126 0.917173783608 D -127 0.918739833939 A -128 0.920534114089 I -129 0.913178658808 Y -133 0.623672046746 G -134 0.596963926295 N -135 0.5978447556 T -136 0.647237666801 V -137 0.656898337386 E -138 0.729999950153 L -139 0.776366256617 P -140 0.839673533555 E -141 0.832582033441 E -142 0.823407317582 E -143 0.818295059419 N -144 0.838194442627 T -145 0.865004583576 P -146 0.889385246616 E -147 0.895151666344 K -148 0.898197773756 R -149 0.902175741497 V -150 0.908658545708 D -151 0.913693408945 R -152 0.914014825721 I -153 0.908873688734 F -154 0.86969260916 A -155 0.817180426135 M -156 0.777770614044 M -157 0.767305146504 D -158 0.77917463423 K -159 0.779083034257 N -160 0.782000346381 A -161 0.798989902382 D -162 0.841535009037 G -163 0.885161687667 K -164 0.903748774398 L -165 0.899766773033 T -166 0.896440936869 L -167 0.891699429248 Q -168 0.894392929576 E -169 0.891458372104 F -170 0.887753682079 Q -171 0.872197455754 E -172 0.848999187101 G -173 0.827921108645 S -174 0.796531326452 K -175 0.749587689169 A -176 0.734096668575 D -177 0.739740858097 P -178 0.77491990487 S -179 0.763615435576 I -180 0.743608720023 V -181 0.716485913074 Q -182 0.701924417064 A -183 0.679210935354 L -184 0.660107581395 S -185 0.678932975519 L -186 0.709318956354 Y -187 0.728533233518 D -188 0.632995143234 G -189 0.58851612477 L - -pH -7.20 diff --git a/train_model/shifts/4379.tab b/train_model/shifts/4379.tab deleted file mode 100644 index 7b7981a..0000000 --- a/train_model/shifts/4379.tab +++ /dev/null @@ -1,686 +0,0 @@ -REMARK 1 G CA 43.000 61.917 37.181 -REMARK 1 G HA2 3.890 61.917 37.181 -REMARK 1 G HA3 3.890 61.917 37.181 -REMARK 73 T N 114.800 62.310 37.181 -REMARK 73 T HN 7.990 62.310 37.181 -REMARK 73 T CA 63.400 62.310 37.181 -REMARK 73 T HA 4.250 62.310 37.181 -REMARK 73 T CB 69.100 62.310 37.181 -REMARK 74 T N 116.400 66.660 37.181 -REMARK 74 T HN 8.160 66.660 37.181 -REMARK 74 T CA 63.500 66.660 37.181 -REMARK 74 T HA 4.380 66.660 37.181 -REMARK 74 T CB 69.100 66.660 37.181 -REMARK 75 T N 116.100 69.837 37.181 -REMARK 75 T HN 7.930 69.837 37.181 -REMARK 75 T CA 63.400 69.837 37.181 -REMARK 75 T HA 4.250 69.837 37.181 -REMARK 75 T CB 69.300 69.837 37.181 -REMARK 76 K N 121.400 70.540 37.181 -REMARK 76 K HN 7.870 70.540 37.181 -REMARK 76 K CA 56.400 70.540 37.181 -REMARK 76 K HA 4.300 70.540 37.181 -REMARK 76 K CB 32.300 70.540 37.181 -REMARK 76 K CG 24.600 70.540 37.181 -REMARK 77 G N 108.900 66.697 37.181 -REMARK 77 G HN 8.130 66.697 37.181 -REMARK 77 G CA 45.300 66.697 37.181 -REMARK 77 G HA2 4.020 66.697 37.181 -REMARK 77 G HA3 3.840 66.697 37.181 -REMARK 78 E N 120.000 65.310 37.181 -REMARK 78 E HN 7.730 65.310 37.181 -REMARK 78 E CA 55.500 65.310 37.181 -REMARK 78 E HA 4.240 65.310 37.181 -REMARK 78 E CB 30.200 65.310 37.181 -REMARK 78 E CG 35.100 65.310 37.181 -REMARK 79 N N 119.700 61.407 37.181 -REMARK 79 N HN 8.440 61.407 37.181 -REMARK 79 N CA 52.700 61.407 37.181 -REMARK 79 N HA 4.630 61.407 37.181 -REMARK 79 N CB 39.600 61.407 37.181 -REMARK 107 Y N 119.100 71.450 37.181 -REMARK 107 Y HN 8.010 71.450 37.181 -REMARK 107 Y CA 59.800 71.450 37.181 -REMARK 107 Y HA 4.200 71.450 37.181 -REMARK 107 Y CB 38.800 71.450 37.181 -REMARK 108 Y N 118.200 78.947 37.181 -REMARK 108 Y HN 7.930 78.947 37.181 -REMARK 108 Y CA 58.700 78.947 37.181 -REMARK 108 Y HA 4.360 78.947 37.181 -REMARK 108 Y CB 38.000 78.947 37.181 - -DATA SEQUENCE GSVVGGLGGY MLGSAMSRPI IHFGSDYEDR YYRENMHRYP NQVYYRPMDE -DATA SEQUENCE YSNQNNFVHD cVNITIKQHT VTTTTKGENF TETDVKMMER VVEQMcITQY -DATA SEQUENCE ERESQAYYQR GS -DATA SEQUENCE ERESQAYYQR GS - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 V N 122.596 - 3 V HN 8.360 - 3 V CA 62.000 - 3 V HA 4.160 - 3 V CB 32.500 - 4 V N 125.396 - 4 V HN 8.310 - 4 V CA 62.500 - 4 V HA 4.060 - 4 V CB 32.400 - 5 G N 113.596 - 5 G HN 8.560 - 5 G CA 45.200 - 5 G HA2 3.930 - 5 G HA3 3.930 - 6 G N 108.996 - 6 G HN 8.280 - 6 G CA 45.000 - 6 G HA2 3.930 - 6 G HA3 3.930 - 7 L N 122.196 - 7 L HN 8.240 - 7 L CA 54.700 - 7 L HA 4.340 - 7 L CB 42.200 - 7 L CG 26.700 - 8 G N 110.296 - 8 G HN 8.520 - 8 G CA 46.000 - 8 G HA2 3.830 - 8 G HA3 3.900 - 9 G N 109.596 - 9 G HN 8.340 - 9 G CA 44.800 - 9 G HA2 3.710 - 9 G HA3 3.870 - 10 Y N 117.896 - 10 Y HN 7.680 - 10 Y CA 57.800 - 10 Y HA 4.500 - 10 Y CB 40.100 - 11 M N 121.096 - 11 M HN 8.990 - 11 M CA 53.400 - 11 M HA 4.520 - 11 M CB 34.500 - 11 M CG 31.800 - 12 L N 121.796 - 12 L HN 8.080 - 12 L CA 53.100 - 12 L HA 4.420 - 12 L CB 43.200 - 12 L CG 25.700 - 13 G N 115.396 - 13 G HN 9.340 - 13 G CA 44.600 - 13 G HA2 4.010 - 13 G HA3 4.400 - 14 S N 113.996 - 14 S HN 8.390 - 14 S CA 58.200 - 14 S HA 4.390 - 14 S CB 63.800 - 15 A N 125.996 - 15 A HN 8.790 - 15 A CA 52.700 - 15 A HA 4.430 - 15 A CB 18.200 - 16 M N 121.096 - 16 M HN 8.710 - 16 M CA 53.600 - 16 M HA 4.730 - 16 M CB 36.900 - 16 M CG 30.700 - 17 S N 116.596 - 17 S HN 8.440 - 17 S CA 58.300 - 17 S HA 4.310 - 17 S CB 62.700 - 18 R N 126.896 - 18 R HN 8.640 - 18 R CA 54.600 - 18 R HA 4.380 - 18 R CB 29.200 - 18 R CG 28.600 - 19 P CA 62.200 - 19 P HA 4.400 - 19 P CB 32.200 - 19 P CG 27.200 - 20 I N 122.896 - 20 I HN 8.640 - 20 I CA 60.700 - 20 I HA 4.120 - 20 I CB 36.100 - 21 I N 127.196 - 21 I HN 6.450 - 21 I CA 58.600 - 21 I HA 3.880 - 21 I CB 39.200 - 22 H N 122.396 - 22 H HN 8.240 - 22 H CA 53.800 - 22 H HA 4.900 - 22 H CB 29.200 - 23 F N 124.396 - 23 F HN 10.200 - 23 F CA 59.100 - 23 F HA 4.330 - 23 F CB 41.200 - 24 G N 108.896 - 24 G HN 9.000 - 24 G CA 45.500 - 24 G HA2 3.790 - 24 G HA3 4.160 - 25 S N 112.096 - 25 S HN 7.280 - 25 S CA 56.300 - 25 S HA 4.780 - 25 S CB 65.700 - 26 D N 124.896 - 26 D HN 9.050 - 26 D CA 57.400 - 26 D HA 4.480 - 26 D CB 40.300 - 27 Y N 119.296 - 27 Y HN 8.580 - 27 Y CA 61.200 - 27 Y HA 4.170 - 27 Y CB 37.900 - 28 E N 119.296 - 28 E HN 7.700 - 28 E CA 59.400 - 28 E HA 3.590 - 28 E CB 29.500 - 28 E CG 36.900 - 29 D N 120.096 - 29 D HN 8.200 - 29 D CA 58.200 - 29 D HA 4.650 - 29 D CB 40.000 - 30 R N 120.696 - 30 R HN 8.210 - 30 R CA 59.400 - 30 R HA 3.990 - 30 R CB 29.700 - 30 R CG 27.700 - 31 Y N 121.696 - 31 Y HN 8.290 - 31 Y CA 62.100 - 31 Y HA 3.800 - 31 Y CB 38.000 - 32 Y N 120.996 - 32 Y HN 8.950 - 32 Y CA 62.800 - 32 Y HA 4.090 - 32 Y CB 37.900 - 33 R N 118.196 - 33 R HN 7.970 - 33 R CA 59.800 - 33 R HA 3.900 - 33 R CB 29.700 - 33 R CG 28.100 - 34 E N 116.796 - 34 E HN 8.050 - 34 E CA 57.800 - 34 E HA 4.050 - 34 E CB 29.300 - 34 E CG 35.300 - 35 N N 115.096 - 35 N HN 7.600 - 35 N CA 54.700 - 35 N HA 4.250 - 35 N CB 40.800 - 36 M N 120.096 - 36 M HN 8.110 - 36 M CA 59.100 - 36 M HA 3.430 - 36 M CB 30.000 - 36 M CG 30.400 - 37 H N 115.496 - 37 H HN 8.070 - 37 H CA 57.400 - 37 H HA 4.200 - 37 H CB 26.900 - 38 R N 118.196 - 38 R HN 7.600 - 38 R CA 56.000 - 38 R HA 4.110 - 38 R CB 30.400 - 38 R CG 27.200 - 39 Y N 121.096 - 39 Y HN 7.460 - 39 Y CA 52.500 - 39 Y HA 5.010 - 39 Y CB 34.800 - 40 P CA 63.500 - 40 P HA 4.440 - 40 P CB 32.200 - 40 P CG 27.200 - 41 N N 116.496 - 41 N HN 8.540 - 41 N CA 51.700 - 41 N HA 4.710 - 41 N CB 38.000 - 42 Q N 113.996 - 42 Q HN 7.250 - 42 Q CA 54.000 - 42 Q HA 4.520 - 42 Q CB 33.500 - 42 Q CG 33.900 - 43 V N 113.196 - 43 V HN 8.530 - 43 V CA 58.500 - 43 V HA 4.890 - 43 V CB 33.700 - 44 Y N 121.596 - 44 Y HN 8.440 - 44 Y CA 56.900 - 44 Y HA 5.500 - 44 Y CB 41.700 - 45 Y N 111.496 - 45 Y HN 8.590 - 45 Y CA 55.700 - 45 Y HA 4.780 - 45 Y CB 40.300 - 46 R N 121.396 - 46 R HN 8.010 - 46 R CA 52.900 - 46 R HA 4.600 - 46 R CB 30.000 - 46 R CG 27.300 - 47 P CA 63.200 - 47 P HA 4.490 - 47 P CB 32.200 - 47 P CG 27.900 - 48 M N 120.696 - 48 M HN 8.830 - 48 M CA 57.500 - 48 M HA 4.450 - 48 M CB 32.000 - 48 M CG 32.700 - 49 D N 118.896 - 49 D HN 8.440 - 49 D CA 54.000 - 49 D HA 4.530 - 49 D CB 39.600 - 50 E N 117.496 - 50 E HN 8.350 - 50 E CA 54.900 - 50 E HA 4.660 - 50 E CB 29.000 - 51 Y HA 4.360 - 52 S CA 58.700 - 52 S HA 4.580 - 52 S CB 64.100 - 53 N CA 52.100 - 53 N HA 4.750 - 53 N CB 39.600 - 54 Q N 120.596 - 54 Q HN 8.660 - 54 Q CA 59.200 - 54 Q HA 2.890 - 54 Q CB 28.900 - 54 Q CG 33.200 - 55 N N 117.196 - 55 N HN 8.370 - 55 N CA 56.300 - 55 N HA 4.220 - 55 N CB 37.700 - 56 N N 118.896 - 56 N HN 8.650 - 56 N CA 55.700 - 56 N HA 4.540 - 56 N CB 37.600 - 58 V N 120.596 - 58 V HN 8.950 - 58 V CA 67.600 - 58 V HA 3.500 - 58 V CB 31.800 - 59 H N 117.096 - 59 H HN 8.350 - 59 H CA 59.200 - 59 H HA 4.290 - 59 H CB 28.000 - 60 D N 118.896 - 60 D HN 7.730 - 60 D CA 57.000 - 60 D HA 4.530 - 60 D CB 40.800 - 61 c N 119.596 - 61 c HN 8.060 - 61 c CA 58.500 - 61 c HA 4.720 - 61 c CB 40.200 - 62 V N 125.296 - 62 V HN 9.130 - 62 V CA 66.200 - 62 V HA 3.610 - 62 V CB 31.700 - 63 N N 116.696 - 63 N HN 7.650 - 63 N CA 56.400 - 63 N HA 4.290 - 63 N CB 38.400 - 64 I N 118.896 - 64 I HN 8.670 - 64 I CA 62.000 - 64 I HA 3.740 - 64 I CB 36.500 - 65 T N 118.696 - 65 T HN 8.150 - 65 T CA 68.700 - 65 T HA 4.040 - 65 T CB 68.000 - 66 I N 121.196 - 66 I HN 8.510 - 66 I CA 65.300 - 66 I HA 3.700 - 66 I CB 36.400 - 67 K N 123.196 - 67 K HN 8.010 - 67 K CA 59.800 - 67 K HA 4.040 - 67 K CB 32.000 - 67 K CG 24.800 - 68 Q N 116.696 - 68 Q HN 8.330 - 68 Q CA 57.400 - 68 Q HA 4.010 - 68 Q CB 27.900 - 68 Q CG 33.100 - 69 H N 118.396 - 69 H HN 8.100 - 69 H CA 58.100 - 69 H HA 4.580 - 69 H CB 29.700 - 70 T N 114.096 - 70 T HN 8.190 - 70 T CA 64.400 - 70 T HA 4.220 - 70 T CB 69.100 - 71 V N 122.496 - 71 V HN 7.970 - 71 V CA 64.400 - 71 V HA 4.020 - 71 V CB 31.900 - 72 T N 115.396 - 72 T HN 8.060 - 72 T CA 63.400 - 72 T HA 4.250 - 72 T CB 69.200 - 80 F N 122.296 - 80 F HN 8.650 - 80 F CA 56.600 - 80 F HA 5.230 - 80 F CB 39.800 - 81 T N 116.496 - 81 T HN 9.480 - 81 T CA 60.400 - 81 T HA 4.590 - 81 T CB 71.900 - 82 E N 120.296 - 82 E HN 9.100 - 82 E CA 59.400 - 82 E HA 4.080 - 82 E CB 28.300 - 82 E CG 34.800 - 83 T N 116.596 - 83 T HN 7.950 - 83 T CA 66.800 - 83 T HA 3.770 - 83 T CB 68.400 - 84 D N 120.496 - 84 D HN 7.470 - 84 D CA 57.800 - 84 D HA 4.540 - 84 D CB 41.200 - 85 V N 119.996 - 85 V HN 8.210 - 85 V CA 67.500 - 85 V HA 3.300 - 85 V CB 31.400 - 86 K N 119.496 - 86 K HN 7.730 - 86 K CA 59.200 - 86 K HA 4.040 - 86 K CB 31.800 - 86 K CG 25.000 - 87 M N 119.096 - 87 M HN 8.210 - 87 M CA 60.000 - 87 M HA 4.120 - 87 M CB 32.500 - 87 M CG 34.000 - 88 M N 118.696 - 88 M HN 8.740 - 88 M CA 59.400 - 88 M HA 3.550 - 88 M CB 33.100 - 88 M CG 32.400 - 89 E N 118.596 - 89 E HN 8.380 - 89 E CA 60.300 - 89 E HA 3.660 - 89 E CB 27.700 - 89 E CG 34.400 - 90 R N 117.296 - 90 R HN 7.300 - 90 R CA 58.200 - 90 R HA 4.170 - 90 R CB 29.700 - 90 R CG 26.700 - 91 V N 119.496 - 91 V HN 8.260 - 91 V CA 65.900 - 91 V HA 3.780 - 91 V CB 31.900 - 92 V N 121.696 - 92 V HN 9.020 - 92 V CA 66.600 - 92 V HA 3.620 - 92 V CB 31.000 - 93 E N 120.796 - 93 E HN 8.050 - 93 E CA 60.800 - 93 E HA 3.600 - 93 E CB 28.500 - 93 E CG 35.100 - 94 Q N 115.196 - 94 Q HN 7.180 - 94 Q CA 58.800 - 94 Q HA 3.970 - 94 Q CB 27.700 - 94 Q CG 33.500 - 95 M N 119.496 - 95 M HN 8.270 - 95 M CA 59.700 - 95 M HA 4.160 - 95 M CB 34.400 - 95 M CG 32.200 - 96 c N 119.696 - 96 c HN 9.190 - 96 c CA 59.800 - 96 c HA 4.420 - 96 c CB 41.600 - 97 I N 124.196 - 97 I HN 8.220 - 97 I CA 66.500 - 97 I HA 3.560 - 97 I CB 37.800 - 98 T N 118.996 - 98 T HN 8.100 - 98 T CA 66.900 - 98 T HA 3.890 - 98 T CB 68.000 - 99 Q N 122.596 - 99 Q HN 8.760 - 99 Q CA 58.500 - 99 Q HA 3.610 - 99 Q CB 27.900 - 99 Q CG 32.700 - 100 Y N 121.696 - 100 Y HN 8.540 - 100 Y CA 61.900 - 100 Y HA 2.920 - 100 Y CB 36.900 - 101 E N 120.896 - 101 E HN 8.250 - 101 E CA 58.900 - 101 E HA 3.730 - 101 E CB 27.400 - 101 E CG 33.800 - 102 R N 119.696 - 102 R HN 7.950 - 102 R CA 58.800 - 102 R HA 3.950 - 102 R CB 30.100 - 102 R CG 26.600 - 103 E N 119.096 - 103 E HN 8.320 - 103 E CA 57.400 - 103 E HA 4.000 - 103 E CB 28.800 - 103 E CG 35.100 - 104 S N 116.096 - 104 S HN 8.380 - 104 S CA 60.700 - 104 S HA 3.920 - 104 S CB 62.500 - 105 Q N 120.696 - 105 Q HN 7.600 - 105 Q CA 57.700 - 105 Q HA 4.110 - 105 Q CB 28.100 - 105 Q CG 33.600 - 106 A N 121.096 - 106 A HN 7.500 - 106 A CA 53.600 - 106 A HA 4.160 - 106 A CB 18.300 - 109 Q N 119.996 - 109 Q HN 7.860 - 109 Q CA 55.900 - 109 Q HA 4.210 - 109 Q CB 28.600 - 109 Q CG 33.600 - 110 R N 121.196 - 110 R HN 7.950 - 110 R CA 56.500 - 110 R HA 4.260 - 110 R CB 30.500 - 110 R CG 26.800 - 111 G N 109.796 - 111 G HN 8.280 - 111 G CA 45.000 - 111 G HA2 3.950 - 111 G HA3 3.950 - 112 S N 121.096 - 112 S HN 7.840 - 112 S CA 58.300 - 112 S HA 4.500 - 112 S CB 63.500 - -S2 -3 0.244665758539 V -4 0.253070705245 V -5 0.281584284968 G -6 0.331453166299 G -7 0.400046701446 L -8 0.473396488534 G -9 0.562232451742 G -10 0.654046562044 Y -11 0.749251523302 M -12 0.761850112551 L -13 0.718385509304 G -14 0.67985513732 S -15 0.667603339734 A -16 0.687453958408 M -17 0.647773299871 S -18 0.640420438354 R -19 0.663995029264 P -20 0.740352772407 I -21 0.79575087044 I -22 0.773192107279 H -23 0.775742906492 F -24 0.785319941261 G -25 0.842105946893 S -26 0.880176733328 D -27 0.897062149344 Y -28 0.899161469641 E -29 0.895196371803 D -30 0.89570938119 R -31 0.901498216922 Y -32 0.900456635797 Y -33 0.889730457557 R -34 0.882754559582 E -35 0.887410310943 N -36 0.890834404263 M -37 0.881706249877 H -38 0.840172970783 R -39 0.813463508424 Y -40 0.785735803499 P -41 0.819784544524 N -42 0.859901161654 Q -43 0.914750524345 V -44 0.910888084669 Y -45 0.871648153071 Y -46 0.78311778061 R -47 0.703529158746 P -48 0.682571615314 M -49 0.700317222356 D -50 0.712854759098 E -51 0.642553904247 Y -52 0.664341101398 S -53 0.72268769873 N -54 0.86916600484 Q -55 0.885751277336 N -56 0.885861512804 N -58 0.904359167422 V -59 0.905606821171 H -60 0.899293229864 D -61 0.891051094689 C -62 0.890110119267 V -63 0.893938731314 N -64 0.898156268119 I -65 0.907573996718 T -66 0.89894120912 I -67 0.880134194355 K -68 0.850985088692 Q -69 0.827887807403 H -70 0.801098563553 T -71 0.769970762643 V -72 0.745946669346 T -80 0.85098587621 F -81 0.868270969777 T -82 0.894332095459 E -83 0.917665836118 T -84 0.922539487286 D -85 0.918659789724 V -86 0.911555965272 K -87 0.914888062088 M -88 0.917325493143 M -89 0.913003084614 E -90 0.899514684077 R -91 0.900052914524 V -92 0.90871386757 V -93 0.920311553077 E -94 0.912088480871 Q -95 0.907139000745 M -96 0.906787582207 C -97 0.915792367514 I -98 0.923916766288 T -99 0.926301912742 Q -100 0.925832726125 Y -101 0.902201713947 E -102 0.875156349545 R -103 0.84611635063 E -104 0.826234489441 S -105 0.784005842447 Q -106 0.730842125976 A -109 0.434218201793 Q -110 0.384426434018 R -111 0.394219453656 G -112 0.450026662819 S - -pH -4.50 diff --git a/train_model/shifts/4384.tab b/train_model/shifts/4384.tab deleted file mode 100644 index 33fecc5..0000000 --- a/train_model/shifts/4384.tab +++ /dev/null @@ -1,1776 +0,0 @@ - -DATA SEQUENCE GHHHHHHHHH HSSGHIEGRH NMPVVIKTEG PAWTPLEPKL ITRLADTVRT -DATA SEQUENCE KGLRSPITMA EVEALMSSPL LPHDVTNLMR VILGPAPYAL WMDAWGVQLQ -DATA SEQUENCE TVIAAATRDP RHPANGQGRG ERTNLDRLKG LADGMVGNPQ GQAALLRPGE -DATA SEQUENCE LVAITASALQ AFREVARLAE PAGPWADITQ GPSESFVDFA NRLIKAVEGS -DATA SEQUENCE DLPPSARAPV IIDCFRQKSQ PDIQQLIRAA PSTLTTPGEI IKYVLDRQKI -DATA SEQUENCE APLTDQGIAA AM -DATA SEQUENCE APLTDQGIAA AM - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 11 H CA 55.890 - 11 H HA 4.580 - 11 H CB 30.180 - 12 S CA 58.640 - 12 S HA 4.460 - 12 S CB 63.780 - 13 S CA 58.410 - 13 S HA 4.470 - 14 G CA 45.330 - 14 G HA2 3.920 - 15 H C 179.380 - 16 I N 122.930 - 16 I HN 8.210 - 16 I CA 61.080 - 16 I HA 4.110 - 16 I CB 38.940 - 16 I C 176.030 - 17 E N 125.560 - 17 E HN 8.550 - 17 E CA 56.890 - 17 E HA 4.260 - 17 E CB 30.370 - 17 E C 177.030 - 18 G N 110.330 - 18 G HN 8.420 - 18 G CA 45.400 - 18 G HA2 3.940 - 19 R N 120.210 - 19 R HN 8.110 - 19 R CA 56.220 - 19 R HA 4.280 - 21 N CA 53.230 - 21 N HA 4.660 - 21 N CB 38.870 - 21 N CG 177.240 - 21 N C 174.770 - 22 M N 121.530 - 22 M HN 8.210 - 22 M CA 53.340 - 22 M HA 4.790 - 22 M CB 32.700 - 22 M CG 32.500 - 23 P HA 4.442 - 23 P CA 63.101 - 23 P CB 32.222 - 23 P CG 27.530 - 23 P C 176.684 - 24 V N 120.847 - 24 V HN 8.163 - 24 V CA 62.350 - 24 V HA 4.068 - 24 V CB 33.001 - 24 V C 176.145 - 25 V N 125.294 - 25 V HN 8.207 - 25 V CA 62.347 - 25 V HA 4.066 - 25 V CB 32.782 - 25 V C 175.875 - 26 I N 126.249 - 26 I HN 8.283 - 26 I CA 60.681 - 26 I HA 4.172 - 26 I CB 38.778 - 26 I C 176.000 - 27 K N 126.603 - 27 K HN 8.421 - 27 K CA 56.168 - 27 K HA 4.437 - 27 K CB 33.387 - 27 K CG 24.993 - 27 K C 176.522 - 28 T N 116.650 - 28 T HN 8.234 - 28 T CA 61.649 - 28 T HA 4.354 - 28 T CB 69.785 - 28 T C 174.531 - 29 E N 123.323 - 29 E HN 8.443 - 29 E CA 56.333 - 29 E HA 4.407 - 29 E CB 30.770 - 29 E CG 36.340 - 29 E C 176.531 - 30 G N 110.206 - 30 G HN 8.241 - 30 G CA 44.569 - 30 G HA3 4.062 - 30 G HA2 4.163 - 30 G C 171.669 - 31 P CA 63.034 - 31 P HA 4.440 - 31 P CB 32.379 - 31 P CG 27.298 - 31 P C 176.754 - 32 A N 124.325 - 32 A HN 8.433 - 32 A CA 52.325 - 32 A HA 4.404 - 32 A CB 19.825 - 32 A C 177.132 - 33 W N 120.390 - 33 W HN 8.173 - 33 W CA 57.142 - 33 W HA 4.709 - 33 W CB 30.170 - 33 W C 175.473 - 34 T N 122.625 - 34 T HN 7.913 - 34 T CA 58.296 - 34 T HA 4.169 - 34 T CB 70.450 - 34 T C 173.062 - 35 P CA 62.018 - 35 P HA 4.236 - 35 P CB 32.456 - 35 P CG 26.583 - 35 P C 177.259 - 36 L N 123.021 - 36 L HN 8.487 - 36 L CA 54.964 - 36 L HA 4.170 - 36 L CB 42.701 - 36 L CG 27.455 - 36 L C 177.049 - 37 E N 125.392 - 37 E HN 8.195 - 37 E CA 54.452 - 37 E HA 4.378 - 37 E CB 30.392 - 37 E CG 36.693 - 37 E C 176.348 - 38 P CA 66.042 - 38 P HA 4.099 - 38 P CB 32.420 - 38 P CG 27.964 - 38 P C 179.488 - 39 K N 116.087 - 39 K HN 9.021 - 39 K CA 59.338 - 39 K HA 4.108 - 39 K CB 32.178 - 39 K CG 25.179 - 39 K C 179.411 - 40 L N 119.380 - 40 L HN 7.611 - 40 L CA 57.225 - 40 L HA 4.163 - 40 L CB 41.650 - 40 L CG 27.402 - 40 L C 179.554 - 41 I N 120.494 - 41 I HN 7.360 - 41 I CA 65.487 - 41 I HA 3.407 - 41 I CB 37.656 - 41 I C 177.758 - 42 T N 114.672 - 42 T HN 8.226 - 42 T CA 66.314 - 42 T HA 3.799 - 42 T CB 68.477 - 42 T C 176.716 - 43 R N 121.438 - 43 R HN 7.555 - 43 R CA 59.481 - 43 R HA 4.135 - 43 R CB 30.582 - 43 R CG 27.542 - 43 R C 178.814 - 44 L N 121.469 - 44 L HN 7.727 - 44 L CA 57.732 - 44 L HA 4.188 - 44 L CB 41.337 - 44 L CG 27.260 - 44 L C 178.541 - 45 A N 121.915 - 45 A HN 8.613 - 45 A CA 55.712 - 45 A HA 3.884 - 45 A CB 17.961 - 45 A C 180.656 - 46 D N 119.106 - 46 D HN 8.038 - 46 D CA 57.603 - 46 D HA 4.499 - 46 D CB 40.796 - 46 D C 179.231 - 47 T N 121.937 - 47 T HN 8.503 - 47 T CA 67.194 - 47 T HA 3.815 - 47 T CB 68.362 - 47 T C 176.005 - 48 V N 121.712 - 48 V HN 8.683 - 48 V CA 67.187 - 48 V HA 3.352 - 48 V CB 32.010 - 48 V C 179.176 - 49 R N 118.569 - 49 R HN 7.989 - 49 R CA 59.571 - 49 R HA 4.082 - 49 R CB 30.748 - 49 R CG 28.098 - 49 R C 178.123 - 50 T N 108.634 - 50 T HN 8.118 - 50 T CA 64.098 - 50 T HA 4.265 - 50 T CB 70.583 - 50 T C 176.562 - 51 K N 120.005 - 51 K HN 8.933 - 51 K CA 55.928 - 51 K HA 4.586 - 51 K CB 32.476 - 51 K CG 25.559 - 51 K C 178.469 - 52 G N 107.461 - 52 G HN 7.614 - 52 G CA 44.433 - 52 G HA3 4.058 - 52 G HA2 4.512 - 52 G C 175.126 - 53 L N 121.380 - 53 L HN 8.993 - 53 L CA 57.734 - 53 L HA 4.216 - 53 L CB 43.069 - 53 L CG 27.357 - 53 L C 176.355 - 54 R N 112.016 - 54 R HN 8.032 - 54 R CA 55.612 - 54 R HA 4.290 - 54 R CB 30.864 - 54 R CG 27.867 - 54 R C 176.705 - 55 S N 113.497 - 55 S HN 6.856 - 55 S CA 55.240 - 55 S HA 4.777 - 55 S CB 67.965 - 56 P CA 63.078 - 56 P HA 4.477 - 56 P CB 32.458 - 56 P CG 27.495 - 56 P C 173.962 - 57 I N 120.466 - 57 I HN 8.074 - 57 I CA 64.030 - 57 I HA 3.802 - 57 I CB 37.560 - 57 I C 177.587 - 58 T N 117.201 - 58 T HN 6.605 - 58 T CA 66.174 - 58 T HA 3.554 - 58 T CB 68.347 - 58 T C 176.088 - 59 M N 117.893 - 59 M HN 7.803 - 59 M CA 57.715 - 59 M HA 4.311 - 59 M CB 31.239 - 59 M CG 32.096 - 59 M C 177.606 - 60 A N 119.927 - 60 A HN 7.775 - 60 A CA 54.929 - 60 A HA 4.192 - 60 A CB 17.931 - 60 A C 181.380 - 61 E N 119.163 - 61 E HN 7.976 - 61 E CA 59.735 - 61 E HA 4.090 - 61 E CB 29.961 - 61 E CG 36.823 - 61 E C 179.829 - 62 V N 121.317 - 62 V HN 8.249 - 62 V CA 67.160 - 62 V HA 3.311 - 62 V CB 31.390 - 62 V C 177.884 - 63 E N 118.638 - 63 E HN 8.529 - 63 E CA 60.163 - 63 E HA 3.638 - 63 E CB 29.660 - 63 E CG 37.827 - 63 E C 179.496 - 64 A N 119.545 - 64 A HN 7.739 - 64 A CA 55.096 - 64 A HA 4.113 - 64 A CB 18.127 - 64 A C 181.322 - 65 L N 120.024 - 65 L HN 7.573 - 65 L CA 57.595 - 65 L HA 4.157 - 65 L CB 42.261 - 65 L CG 27.387 - 65 L C 178.024 - 66 M N 114.053 - 66 M HN 7.712 - 66 M CA 55.370 - 66 M HA 4.462 - 66 M CB 31.835 - 66 M CG 33.706 - 66 M C 174.600 - 67 S N 112.371 - 67 S HN 7.194 - 67 S CA 59.820 - 67 S HA 4.341 - 67 S CB 63.582 - 67 S C 174.506 - 68 S N 118.222 - 68 S HN 7.556 - 68 S CA 56.130 - 68 S HA 4.945 - 68 S CB 64.017 - 68 S C 171.171 - 69 P CA 63.894 - 69 P HA 4.312 - 69 P CB 32.451 - 69 P CG 28.004 - 69 P C 175.960 - 70 L N 126.145 - 70 L HN 8.344 - 70 L CA 53.379 - 70 L HA 4.863 - 70 L CG 26.591 - 70 L C 174.526 - 71 L N 112.417 - 71 L HN 8.484 - 71 L CA 52.938 - 71 L HA 4.566 - 71 L CG 26.485 - 72 P CA 66.518 - 72 P HA 4.376 - 72 P CB 31.215 - 72 P C 178.971 - 73 H N 116.022 - 73 H HN 8.943 - 73 H CA 60.640 - 73 H HA 4.113 - 73 H CB 32.370 - 73 H C 177.238 - 74 D N 115.395 - 74 D HN 7.047 - 74 D CA 57.391 - 74 D HA 4.542 - 74 D CB 43.123 - 74 D C 179.170 - 75 V N 116.922 - 75 V HN 8.176 - 75 V CA 66.392 - 75 V HA 3.522 - 75 V CB 31.625 - 75 V C 177.046 - 76 T N 111.117 - 76 T HN 8.194 - 76 T CA 65.780 - 76 T HA 3.805 - 76 T CB 68.327 - 76 T C 177.072 - 77 N N 119.194 - 77 N HN 7.223 - 77 N CA 56.939 - 77 N HA 4.228 - 77 N CB 38.690 - 77 N CG 176.946 - 77 N C 176.722 - 78 L N 119.444 - 78 L HN 7.801 - 78 L CA 58.309 - 78 L HA 3.835 - 78 L CB 42.163 - 78 L CG 27.132 - 78 L C 178.035 - 79 M N 114.779 - 79 M HN 7.559 - 79 M CA 56.547 - 79 M HA 3.986 - 79 M CB 32.455 - 79 M CG 32.395 - 79 M C 177.542 - 80 R N 118.568 - 80 R HN 7.809 - 80 R CA 58.501 - 80 R HA 3.297 - 80 R CB 29.769 - 80 R CG 27.388 - 80 R C 178.563 - 81 V N 116.201 - 81 V HN 7.279 - 81 V CA 65.289 - 81 V HA 3.708 - 81 V CB 32.136 - 81 V C 178.384 - 82 I N 111.422 - 82 I HN 7.656 - 82 I CA 63.658 - 82 I HA 4.148 - 82 I CB 38.671 - 82 I C 175.756 - 83 L N 118.876 - 83 L HN 7.926 - 83 L CA 54.436 - 83 L HA 4.620 - 83 L CB 43.623 - 83 L C 178.218 - 84 G N 105.826 - 84 G HN 7.749 - 84 G CA 44.168 - 84 G HA3 3.700 - 84 G HA2 4.061 - 84 G C 172.067 - 85 P CA 66.809 - 85 P HA 4.185 - 85 P C 179.628 - 86 A N 119.842 - 86 A HN 8.947 - 86 A CA 56.232 - 86 A HA 4.613 - 86 A CB 15.770 - 86 A C 177.940 - 87 P CA 65.492 - 87 P HA 4.389 - 87 P CB 30.839 - 87 P CG 28.712 - 87 P C 177.978 - 88 Y N 118.235 - 88 Y HN 8.650 - 88 Y CA 62.478 - 88 Y HA 4.242 - 88 Y CB 38.774 - 88 Y C 175.875 - 89 A N 121.466 - 89 A HN 7.780 - 89 A CA 55.220 - 89 A HA 4.040 - 89 A CB 18.033 - 89 A C 181.222 - 90 L N 117.757 - 90 L HN 7.558 - 90 L CA 57.745 - 90 L HA 4.165 - 90 L CB 42.250 - 90 L CG 27.045 - 90 L C 178.609 - 91 W CA 63.071 - 91 W HA 3.735 - 91 W CB 28.077 - 91 W C 176.418 - 92 M N 120.133 - 92 M HN 8.910 - 92 M CA 57.971 - 92 M HA 3.588 - 92 M CB 31.021 - 92 M C 179.933 - 93 D N 120.561 - 93 D HN 7.450 - 93 D CA 57.265 - 93 D HA 4.331 - 93 D CB 40.398 - 93 D C 178.540 - 94 A N 123.500 - 94 A HN 8.058 - 94 A CA 55.055 - 94 A HA 4.135 - 94 A CB 17.822 - 94 A C 180.448 - 95 W N 123.326 - 95 W HN 9.460 - 95 W CA 59.355 - 95 W HA 3.933 - 95 W CB 27.330 - 95 W C 178.008 - 96 G N 104.706 - 96 G HN 7.797 - 96 G CA 47.737 - 96 G HA3 3.195 - 96 G HA2 3.933 - 96 G C 176.201 - 97 V N 121.920 - 97 V HN 7.553 - 97 V CA 66.720 - 97 V HA 3.600 - 97 V CB 31.347 - 97 V C 179.741 - 98 Q N 119.018 - 98 Q HN 7.941 - 98 Q CA 58.180 - 98 Q HA 3.958 - 98 Q CB 29.409 - 98 Q CG 34.403 - 98 Q C 180.176 - 99 L N 120.471 - 99 L HN 8.908 - 99 L CA 57.765 - 99 L HA 3.844 - 99 L CB 41.875 - 99 L CG 25.987 - 99 L C 179.539 - 100 Q N 118.376 - 100 Q HN 8.082 - 100 Q CA 59.282 - 100 Q HA 3.932 - 100 Q CB 27.917 - 100 Q CG 34.242 - 100 Q C 179.327 - 101 T N 116.117 - 101 T HN 7.770 - 101 T CA 66.150 - 101 T HA 4.090 - 101 T CB 68.452 - 101 T C 177.273 - 102 V N 125.075 - 102 V HN 7.431 - 102 V CA 65.943 - 102 V HA 3.691 - 102 V CB 31.107 - 102 V C 177.056 - 103 I N 118.999 - 103 I HN 8.006 - 103 I CA 63.287 - 103 I HA 3.304 - 103 I CB 36.299 - 103 I C 179.398 - 104 A N 124.385 - 104 A HN 8.238 - 104 A CA 55.547 - 104 A HA 4.050 - 104 A CB 17.839 - 104 A C 180.604 - 105 A N 122.289 - 105 A HN 7.623 - 105 A CA 55.282 - 105 A HA 4.131 - 105 A CB 18.286 - 105 A C 180.132 - 106 A N 121.025 - 106 A HN 8.531 - 106 A CA 53.484 - 106 A HA 4.051 - 106 A CB 17.653 - 106 A C 178.604 - 107 T N 114.102 - 107 T HN 7.911 - 107 T CA 65.174 - 107 T HA 3.955 - 107 T CB 68.983 - 107 T C 175.246 - 108 R N 119.911 - 108 R HN 7.337 - 108 R CA 57.737 - 108 R HA 4.248 - 108 R CB 31.042 - 108 R CG 27.384 - 108 R C 176.035 - 109 D N 116.790 - 109 D HN 7.456 - 109 D CA 49.890 - 109 D HA 5.238 - 109 D CB 42.565 - 109 D C 174.456 - 110 P CA 64.713 - 110 P HA 4.276 - 110 P CB 32.950 - 110 P CG 27.413 - 110 P C 178.496 - 111 R N 115.229 - 111 R HN 8.061 - 111 R CA 55.420 - 111 R HA 4.386 - 111 R CB 29.396 - 111 R CG 27.441 - 111 R C 175.845 - 112 H N 124.480 - 112 H HN 7.876 - 112 H CA 56.963 - 112 H HA 4.325 - 112 H CB 32.370 - 113 P CA 64.702 - 113 P HA 4.437 - 113 P CB 32.202 - 113 P CG 27.466 - 113 P C 177.464 - 114 A N 122.882 - 114 A HN 11.136 - 114 A CA 53.519 - 114 A HA 4.055 - 114 A CB 18.465 - 114 A C 178.109 - 115 N N 117.240 - 115 N HN 8.414 - 115 N CA 52.635 - 115 N HA 4.846 - 115 N CB 39.868 - 115 N CG 175.110 - 115 N C 176.616 - 116 G N 107.229 - 116 G HN 8.623 - 116 G CA 44.647 - 116 G HA3 3.871 - 116 G HA2 4.372 - 116 G C 174.010 - 117 Q N 118.972 - 117 Q HN 8.592 - 117 Q CA 56.669 - 117 Q HA 4.269 - 117 Q CB 29.582 - 117 Q CG 34.093 - 117 Q C 177.377 - 118 G N 109.243 - 118 G HN 8.541 - 118 G CA 44.690 - 118 G HA3 3.831 - 118 G HA2 4.075 - 118 G C 174.877 - 119 R N 121.799 - 119 R HN 8.554 - 119 R CA 57.702 - 119 R HA 4.150 - 119 R CB 30.120 - 119 R CG 27.372 - 119 R C 177.975 - 120 G N 110.067 - 120 G HN 8.728 - 120 G CA 45.707 - 120 G HA3 3.955 - 120 G HA2 4.020 - 120 G C 175.308 - 121 E N 120.221 - 121 E HN 7.608 - 121 E CA 55.620 - 121 E HA 4.433 - 121 E CB 29.245 - 121 E CG 36.460 - 121 E C 176.907 - 122 R N 121.581 - 122 R HN 7.796 - 122 R CA 55.166 - 122 R HA 4.445 - 122 R CB 31.526 - 122 R CG 27.286 - 122 R C 178.608 - 123 T N 117.463 - 123 T HN 8.101 - 123 T CA 63.001 - 123 T HA 4.215 - 123 T CB 66.458 - 123 T C 172.874 - 124 N N 114.164 - 124 N HN 8.100 - 124 N CA 53.054 - 124 N HA 4.463 - 124 N CB 40.118 - 124 N CG 175.850 - 124 N C 174.388 - 125 L N 120.072 - 125 L HN 8.768 - 125 L CA 58.226 - 125 L HA 3.717 - 125 L CB 42.449 - 125 L CG 26.683 - 125 L C 177.184 - 126 D N 116.731 - 126 D HN 7.835 - 126 D CA 57.612 - 126 D HA 4.199 - 126 D CB 39.450 - 126 D C 179.378 - 127 R N 119.931 - 127 R HN 8.186 - 127 R CA 60.587 - 127 R HA 3.760 - 127 R CB 30.543 - 127 R CG 28.539 - 127 R C 178.112 - 128 L N 114.088 - 128 L HN 7.361 - 128 L CA 57.036 - 128 L HA 3.979 - 128 L CG 26.398 - 128 L C 175.472 - 129 K N 108.383 - 129 K HN 7.272 - 129 K CA 56.282 - 129 K HA 4.240 - 129 K C 178.207 - 130 G N 108.934 - 130 G HN 8.174 - 130 G CA 46.701 - 130 G HA3 3.767 - 130 G HA2 3.889 - 130 G C 173.963 - 131 L N 116.098 - 131 L HN 8.695 - 131 L CA 53.630 - 131 L HA 4.532 - 131 L CB 43.650 - 131 L CG 26.437 - 131 L C 176.801 - 132 A N 121.221 - 132 A HN 6.499 - 132 A CA 51.307 - 132 A HA 4.237 - 132 A CB 19.677 - 132 A C 175.768 - 133 D N 119.663 - 133 D HN 8.396 - 133 D CA 56.742 - 133 D HA 4.253 - 133 D CB 40.771 - 133 D C 177.091 - 134 G N 112.507 - 134 G HN 8.748 - 134 G CA 44.917 - 134 G HA3 3.621 - 134 G HA2 4.177 - 134 G C 174.754 - 135 M N 113.895 - 135 M HN 8.311 - 135 M CA 57.107 - 135 M HA 4.403 - 135 M C 177.610 - 136 V N 121.143 - 136 V HN 7.721 - 136 V CA 64.886 - 136 V HA 3.901 - 136 V CB 30.963 - 136 V C 178.680 - 137 G N 118.029 - 137 G HN 9.601 - 137 G CA 46.539 - 137 G HA3 3.849 - 137 G HA2 3.994 - 137 G C 174.613 - 138 N N 113.276 - 138 N HN 7.446 - 138 N CA 49.660 - 138 N HA 5.092 - 138 N CB 38.818 - 138 N C 172.465 - 139 P CA 64.637 - 139 P HA 3.483 - 139 P CB 30.671 - 139 P CG 26.862 - 139 P C 177.439 - 140 Q N 115.913 - 140 Q HN 7.886 - 140 Q CA 60.015 - 140 Q HA 3.803 - 140 Q CB 27.306 - 140 Q CG 34.452 - 140 Q C 179.379 - 141 G N 108.828 - 141 G HN 7.433 - 141 G CA 46.971 - 141 G HA3 3.808 - 141 G HA2 3.896 - 141 G C 175.996 - 142 Q N 120.162 - 142 Q HN 8.023 - 142 Q CA 60.323 - 142 Q HA 3.751 - 142 Q CB 28.919 - 142 Q CG 34.399 - 142 Q C 177.253 - 143 A N 118.905 - 143 A HN 8.228 - 143 A CA 54.310 - 143 A HA 3.929 - 143 A CB 18.438 - 143 A C 179.351 - 144 A N 117.010 - 144 A HN 7.535 - 144 A CA 53.881 - 144 A HA 4.234 - 144 A CB 19.430 - 144 A C 179.728 - 145 L N 115.960 - 145 L HN 7.791 - 145 L CA 56.248 - 145 L HA 4.407 - 145 L CB 39.519 - 145 L CG 27.952 - 145 L C 177.403 - 146 L N 120.267 - 146 L HN 8.110 - 146 L CA 55.425 - 146 L HA 4.298 - 146 L C 177.373 - 147 R N 122.870 - 147 R HN 9.729 - 147 R CA 54.351 - 147 R HA 4.631 - 148 P CA 66.757 - 148 P HA 4.242 - 148 P CB 31.900 - 148 P CG 28.066 - 148 P C 179.445 - 149 G N 102.067 - 149 G HN 8.993 - 149 G CA 46.688 - 149 G HA2 3.809 - 149 G C 178.611 - 150 E N 119.787 - 150 E HN 7.557 - 150 E CA 60.402 - 150 E HA 4.035 - 150 E CB 29.339 - 150 E CG 31.207 - 150 E C 177.755 - 151 L N 117.923 - 151 L HN 7.871 - 151 L CA 58.746 - 151 L HA 4.256 - 151 L C 180.970 - 152 V N 120.090 - 152 V HN 8.272 - 152 V CA 67.167 - 152 V HA 3.667 - 152 V CB 32.185 - 152 V C 178.272 - 153 A N 122.281 - 153 A HN 7.281 - 153 A CA 55.173 - 153 A HA 4.513 - 153 A CB 18.987 - 153 A C 181.869 - 154 I N 123.009 - 154 I HN 9.341 - 154 I CA 66.831 - 154 I HA 3.776 - 154 I CB 39.880 - 154 I C 178.350 - 155 T N 117.096 - 155 T HN 8.196 - 155 T CA 65.447 - 155 T HA 3.882 - 155 T CB 68.956 - 155 T C 176.444 - 156 A N 126.170 - 156 A HN 8.368 - 156 A CA 55.734 - 156 A HA 4.328 - 156 A CB 18.081 - 156 A C 182.191 - 157 S N 113.776 - 157 S HN 8.369 - 157 S C 175.844 - 158 A N 124.597 - 158 A HN 8.754 - 158 A CA 55.942 - 158 A HA 4.243 - 158 A CB 20.559 - 158 A C 180.015 - 159 L N 122.001 - 159 L HN 8.471 - 159 L CA 57.885 - 159 L HA 4.256 - 159 L CB 41.799 - 159 L CG 27.796 - 159 L C 178.706 - 160 Q N 119.499 - 160 Q HN 8.444 - 160 Q CA 59.031 - 160 Q HA 4.151 - 160 Q CB 28.072 - 160 Q CG 32.924 - 160 Q C 178.836 - 161 A CA 54.924 - 161 A HA 4.186 - 161 A CB 19.067 - 161 A C 179.111 - 162 F N 118.998 - 162 F HN 8.318 - 162 F CA 63.055 - 162 F HA 4.192 - 162 F CB 38.846 - 162 F C 176.150 - 163 R N 118.364 - 163 R HN 8.450 - 163 R CA 60.490 - 163 R HA 3.722 - 163 R CB 28.987 - 163 R C 179.336 - 164 E N 117.674 - 164 E HN 7.837 - 164 E CA 59.338 - 164 E HA 4.024 - 164 E CB 29.303 - 164 E CG 35.929 - 164 E C 179.032 - 165 V N 118.655 - 165 V HN 7.869 - 165 V CA 65.968 - 165 V HA 3.704 - 165 V CB 31.576 - 165 V C 177.965 - 166 A N 122.225 - 166 A HN 8.347 - 166 A CA 54.797 - 166 A HA 3.683 - 166 A CB 17.805 - 166 A C 178.583 - 167 R N 113.420 - 167 R HN 7.177 - 167 R CA 57.697 - 167 R HA 4.033 - 167 R CB 30.389 - 167 R CG 27.330 - 167 R C 177.539 - 168 L N 118.854 - 168 L HN 7.439 - 168 L CA 55.555 - 168 L HA 4.236 - 168 L CB 43.065 - 168 L CG 26.888 - 168 L C 177.723 - 169 A N 122.317 - 169 A HN 7.928 - 169 A CA 52.699 - 169 A HA 4.226 - 169 A CB 19.412 - 169 A C 177.389 - 170 E N 120.393 - 170 E HN 8.074 - 170 E CA 54.237 - 170 E HA 4.567 - 170 E CB 29.776 - 170 E CG 36.036 - 170 E C 174.556 - 171 P CA 63.200 - 171 P HA 4.403 - 171 P CB 32.264 - 171 P CG 27.396 - 171 P C 176.620 - 172 A N 124.358 - 172 A HN 8.364 - 172 A CA 52.159 - 172 A HA 4.274 - 172 A CB 20.021 - 172 A C 177.115 - 173 G N 106.145 - 173 G HN 7.261 - 173 G CA 44.591 - 173 G HA3 2.964 - 173 G HA2 3.843 - 173 G C 176.547 - 174 P CA 64.373 - 174 P HA 4.295 - 174 P CB 32.016 - 174 P CG 27.817 - 174 P C 177.614 - 175 W N 115.248 - 175 W HN 6.712 - 175 W CA 58.077 - 175 W HA 4.345 - 175 W CB 28.319 - 175 W C 176.962 - 176 A N 123.964 - 176 A HN 7.003 - 176 A CA 54.719 - 176 A HA 3.890 - 176 A CB 18.626 - 176 A C 177.463 - 177 D N 114.498 - 177 D HN 7.616 - 177 D CA 53.516 - 177 D HA 4.787 - 177 D CB 41.522 - 177 D C 176.419 - 178 I N 121.640 - 178 I HN 7.247 - 178 I CA 62.131 - 178 I HA 4.117 - 178 I CB 37.460 - 178 I C 174.652 - 179 T N 119.060 - 179 T HN 8.323 - 179 T CA 59.940 - 179 T HA 4.800 - 179 T CB 71.672 - 179 T C 173.559 - 180 Q N 126.197 - 180 Q HN 7.454 - 180 Q CA 55.922 - 180 Q HA 3.967 - 180 Q CB 27.362 - 180 Q CG 32.440 - 180 Q C 177.248 - 181 G N 119.743 - 181 G HN 9.827 - 181 G CA 45.135 - 181 G HA3 3.895 - 181 G HA2 4.367 - 182 P CA 65.026 - 182 P HA 4.200 - 182 P CB 31.892 - 182 P CG 27.709 - 182 P C 178.031 - 183 S N 112.397 - 183 S HN 8.378 - 183 S CA 56.828 - 183 S HA 4.702 - 183 S CB 63.635 - 183 S C 173.233 - 184 E N 125.602 - 184 E HN 7.341 - 184 E CA 54.897 - 184 E HA 4.489 - 184 E CB 31.787 - 184 E CG 36.273 - 184 E C 176.673 - 185 S N 126.645 - 185 S HN 9.710 - 185 S CA 58.129 - 185 S HA 4.440 - 185 S CB 63.917 - 185 S C 175.396 - 186 F N 124.574 - 186 F HN 9.364 - 186 F CA 62.628 - 186 F HA 4.293 - 186 F CB 39.007 - 186 F C 176.877 - 187 V N 115.655 - 187 V HN 8.259 - 187 V CA 66.314 - 187 V HA 3.411 - 187 V CB 32.091 - 187 V C 176.815 - 188 D N 121.470 - 188 D HN 7.388 - 188 D CA 57.645 - 188 D HA 4.474 - 188 D CB 39.853 - 188 D C 179.424 - 189 F N 123.906 - 189 F HN 7.876 - 189 F CA 59.479 - 189 F HA 4.409 - 189 F CB 38.911 - 189 F C 175.626 - 190 A N 122.416 - 190 A HN 8.873 - 190 A CA 54.982 - 190 A HA 3.262 - 190 A CB 17.432 - 190 A C 179.400 - 191 N N 114.261 - 191 N HN 8.076 - 191 N CA 56.243 - 191 N HA 4.396 - 191 N CB 38.208 - 191 N CG 175.868 - 191 N C 178.283 - 192 R N 120.518 - 192 R HN 7.665 - 192 R CA 59.996 - 192 R HA 4.090 - 192 R CB 30.674 - 192 R CG 28.756 - 192 R C 179.347 - 193 L N 122.081 - 193 L HN 8.306 - 193 L CA 58.031 - 193 L HA 4.017 - 193 L CB 42.215 - 193 L CG 27.458 - 193 L C 178.335 - 194 I N 119.344 - 194 I HN 8.841 - 194 I CA 66.636 - 194 I HA 3.239 - 194 I CB 38.112 - 194 I C 178.242 - 195 K N 118.049 - 195 K HN 7.763 - 195 K CA 59.500 - 195 K HA 4.025 - 195 K CB 32.368 - 195 K CG 25.319 - 195 K C 179.818 - 196 A N 121.274 - 196 A HN 7.610 - 196 A CA 54.848 - 196 A HA 4.220 - 196 A CB 19.012 - 196 A C 180.672 - 197 V N 118.236 - 197 V HN 8.273 - 197 V CA 66.550 - 197 V HA 3.559 - 197 V CB 31.772 - 197 V C 180.140 - 198 E N 121.403 - 198 E HN 9.151 - 198 E CA 59.776 - 198 E HA 3.874 - 198 E CB 29.352 - 198 E CG 37.431 - 198 E C 177.498 - 199 G N 103.946 - 199 G HN 7.540 - 199 G CA 45.064 - 199 G HA3 3.773 - 199 G HA2 4.331 - 199 G C 174.297 - 200 S N 116.984 - 200 S HN 7.450 - 200 S CA 58.657 - 200 S HA 4.801 - 200 S CB 65.957 - 200 S C 173.315 - 201 D N 116.918 - 201 D HN 8.599 - 201 D CA 53.681 - 201 D HA 4.750 - 201 D CB 40.526 - 201 D C 176.937 - 202 L N 122.329 - 202 L HN 8.012 - 202 L CA 53.793 - 202 L HA 4.425 - 202 L CB 42.640 - 202 L CG 26.960 - 203 P CA 61.567 - 203 P HA 4.773 - 203 P CB 31.187 - 203 P CG 27.907 - 203 P C 176.348 - 204 P CA 66.371 - 204 P HA 3.869 - 204 P CB 32.349 - 204 P CG 28.013 - 204 P C 179.271 - 205 S N 110.792 - 205 S HN 8.395 - 205 S CA 60.541 - 205 S HA 4.182 - 205 S CB 63.093 - 205 S C 174.715 - 206 A N 122.690 - 206 A HN 7.922 - 206 A CA 51.663 - 206 A HA 4.456 - 206 A CB 20.638 - 206 A C 177.932 - 207 R N 116.470 - 207 R HN 7.161 - 207 R CA 60.701 - 207 R HA 3.462 - 207 R CB 30.814 - 207 R CG 28.542 - 207 R C 176.778 - 208 A N 119.293 - 208 A HN 8.673 - 208 A CA 57.132 - 208 A HA 4.015 - 208 A CB 15.771 - 208 A C 176.148 - 209 P CA 65.987 - 209 P HA 4.142 - 209 P CB 31.046 - 209 P CG 27.890 - 209 P C 179.971 - 210 V N 118.084 - 210 V HN 6.952 - 210 V CA 66.571 - 210 V HA 3.642 - 210 V CB 31.813 - 210 V C 179.440 - 211 I N 120.879 - 211 I HN 8.083 - 211 I CA 66.010 - 211 I HA 2.950 - 211 I CB 37.894 - 212 I N 117.173 - 212 I HN 8.164 - 212 I CA 65.692 - 212 I HA 3.320 - 212 I CB 37.548 - 212 I C 178.055 - 213 D N 120.655 - 213 D HN 7.902 - 213 D CA 58.043 - 213 D HA 4.443 - 213 D CB 41.516 - 213 D C 179.226 - 214 C N 117.491 - 214 C HN 8.266 - 214 C CA 64.521 - 214 C HA 4.331 - 214 C CB 27.785 - 214 C C 178.585 - 215 F N 119.850 - 215 F HN 8.899 - 215 F CA 58.005 - 215 F HA 4.809 - 215 F CB 37.489 - 215 F C 178.805 - 216 R N 116.866 - 216 R HN 8.306 - 216 R CA 60.117 - 216 R HA 3.994 - 216 R CB 31.325 - 216 R CG 29.448 - 216 R C 177.471 - 217 Q N 112.546 - 217 Q HN 7.983 - 217 Q CA 58.057 - 217 Q HA 4.573 - 217 Q CB 32.443 - 217 Q CG 34.338 - 217 Q C 178.586 - 218 K N 114.941 - 218 K HN 8.926 - 218 K CA 55.423 - 218 K HA 4.819 - 218 K CB 33.235 - 218 K CG 24.933 - 218 K C 177.140 - 219 S N 113.069 - 219 S HN 7.047 - 219 S CA 57.839 - 219 S HA 4.386 - 219 S CB 65.072 - 219 S C 174.272 - 220 Q N 121.292 - 220 Q HN 8.497 - 220 Q CA 55.551 - 220 Q HA 4.299 - 220 Q CB 28.639 - 220 Q CG 34.194 - 220 Q C 182.221 - 221 P CA 66.779 - 221 P HA 4.167 - 221 P CB 32.490 - 221 P CG 28.131 - 221 P C 178.459 - 222 D N 115.784 - 222 D HN 9.009 - 222 D CA 56.781 - 222 D HA 4.319 - 222 D CB 39.060 - 222 D C 179.005 - 223 I N 122.371 - 223 I HN 7.409 - 223 I CA 62.040 - 223 I HA 3.733 - 223 I CB 35.918 - 223 I C 178.549 - 224 Q N 120.688 - 224 Q HN 8.499 - 224 Q CA 60.482 - 224 Q HA 3.720 - 224 Q CB 28.320 - 224 Q CG 34.370 - 224 Q C 179.502 - 225 Q N 115.462 - 225 Q HN 7.644 - 225 Q CA 58.872 - 225 Q HA 3.976 - 225 Q CB 28.319 - 225 Q CG 33.668 - 225 Q C 178.561 - 226 L N 119.958 - 226 L HN 7.369 - 226 L CA 57.828 - 226 L HA 4.182 - 226 L CB 42.838 - 226 L CG 26.830 - 226 L C 180.144 - 227 I N 118.977 - 227 I HN 8.566 - 227 I CA 65.564 - 227 I HA 3.553 - 227 I CB 37.792 - 227 I C 178.929 - 228 R N 119.922 - 228 R HN 8.243 - 228 R CA 59.396 - 228 R HA 4.050 - 228 R CB 30.369 - 228 R CG 28.456 - 228 R C 176.930 - 229 A N 119.046 - 229 A HN 7.174 - 229 A CA 51.474 - 229 A HA 4.430 - 229 A CB 19.299 - 229 A C 176.618 - 230 A N 123.861 - 230 A HN 7.284 - 230 A CA 50.859 - 230 A HA 3.895 - 230 A CB 17.039 - 230 A C 175.651 - 231 P CA 63.142 - 231 P HA 4.455 - 231 P CB 32.556 - 231 P CG 27.273 - 231 P C 178.428 - 232 S N 117.956 - 232 S HN 8.717 - 232 S CA 59.843 - 232 S HA 4.223 - 232 S CB 63.453 - 232 S C 174.549 - 233 T N 108.371 - 233 T HN 7.104 - 233 T CA 61.940 - 233 T HA 4.046 - 233 T CB 68.353 - 233 T C 175.105 - 234 L N 122.611 - 234 L HN 7.266 - 234 L CA 54.322 - 234 L HA 4.538 - 234 L CB 40.389 - 234 L CG 26.672 - 234 L C 176.352 - 235 T N 111.953 - 235 T HN 8.446 - 235 T CA 61.903 - 235 T HA 4.423 - 235 T CB 70.417 - 235 T C 174.837 - 236 T N 111.553 - 236 T HN 7.763 - 236 T CA 58.220 - 236 T HA 5.045 - 236 T CB 69.549 - 236 T C 173.958 - 237 P CA 66.103 - 237 P HA 4.127 - 237 P CB 32.202 - 237 P CG 28.667 - 237 P C 178.422 - 238 G N 103.333 - 238 G HN 8.911 - 238 G CA 47.121 - 238 G HA3 3.794 - 238 G HA2 3.981 - 238 G C 177.213 - 239 E N 120.649 - 239 E HN 7.736 - 239 E CA 59.017 - 239 E HA 4.103 - 239 E CB 31.190 - 239 E CG 37.695 - 239 E C 179.835 - 240 I N 120.987 - 240 I HN 7.735 - 240 I CA 63.856 - 240 I HA 3.876 - 240 I CB 36.767 - 240 I C 177.297 - 241 I N 120.074 - 241 I HN 8.631 - 241 I CA 66.711 - 241 I HA 3.640 - 241 I CB 38.979 - 241 I C 177.132 - 242 K N 117.413 - 242 K HN 7.608 - 242 K CA 59.692 - 242 K HA 3.890 - 242 K CB 32.260 - 242 K CG 25.501 - 242 K C 177.469 - 243 Y N 119.221 - 243 Y HN 7.760 - 243 Y CA 61.277 - 243 Y HA 4.192 - 243 Y CB 38.402 - 243 Y C 177.541 - 244 V N 119.198 - 244 V HN 8.269 - 244 V CA 66.951 - 244 V HA 3.095 - 244 V CB 31.568 - 244 V C 178.282 - 245 L N 119.048 - 245 L HN 8.422 - 245 L CA 58.164 - 245 L HA 3.998 - 245 L CB 41.278 - 245 L CG 27.397 - 245 L C 180.724 - 246 D N 119.059 - 246 D HN 8.402 - 246 D CA 56.919 - 246 D HA 4.394 - 246 D CB 40.599 - 246 D C 178.931 - 247 R N 118.356 - 247 R HN 7.734 - 247 R CA 56.633 - 247 R HA 4.081 - 247 R CB 30.157 - 247 R CG 26.562 - 247 R C 178.017 - 248 Q N 118.181 - 248 Q HN 7.955 - 248 Q CA 57.197 - 248 Q HA 4.152 - 248 Q CB 29.427 - 248 Q CG 34.396 - 248 Q C 176.374 - 249 K N 119.673 - 249 K HN 7.725 - 249 K CA 56.981 - 249 K HA 4.236 - 249 K CB 32.682 - 249 K CG 24.998 - 249 K C 176.600 - 250 I N 120.224 - 250 I HN 7.794 - 250 I CA 60.975 - 250 I HA 4.151 - 250 I CB 38.770 - 250 I C 175.735 - 251 A N 129.109 - 251 A HN 8.165 - 251 A CA 50.779 - 251 A HA 4.593 - 251 A CB 18.459 - 251 A C 175.452 - 252 P CA 63.091 - 252 P HA 4.441 - 252 P CB 32.315 - 252 P CG 27.538 - 252 P C 177.074 - 253 L N 121.884 - 253 L HN 8.314 - 253 L CA 55.408 - 253 L HA 4.361 - 253 L CB 42.302 - 253 L CG 27.333 - 253 L C 177.746 - 254 T N 113.706 - 254 T HN 8.036 - 254 T CA 61.656 - 254 T HA 4.363 - 254 T CB 69.973 - 254 T C 174.521 - 255 D N 122.331 - 255 D HN 8.322 - 255 D CA 54.632 - 255 D HA 4.586 - 255 D CB 41.233 - 255 D C 176.544 - 256 Q N 120.433 - 256 Q HN 8.320 - 256 Q CA 56.192 - 256 Q HA 4.289 - 256 Q CB 29.473 - 256 Q CG 34.075 - 256 Q C 176.691 - 257 G N 109.377 - 257 G HN 8.415 - 257 G CA 45.563 - 257 G HA2 3.924 - 257 G C 174.389 - 258 I N 119.794 - 258 I HN 7.840 - 258 I CA 61.128 - 258 I HA 4.149 - 258 I CB 38.894 - 258 I C 176.240 - 259 A N 127.821 - 259 A HN 8.276 - 259 A CA 52.486 - 259 A HA 4.299 - 259 A CB 19.497 - 259 A C 177.450 - 260 A N 123.324 - 260 A HN 8.116 - 260 A CA 52.331 - 260 A HA 4.276 - 260 A CB 19.311 - 260 A C 177.337 - 261 A N 123.795 - 261 A HN 8.147 - 261 A CA 52.362 - 261 A HA 4.329 - 261 A CB 19.409 - 261 A C 176.827 - 262 M N 124.899 - 262 M HN 7.833 - 262 M CA 57.048 - 262 M HA 4.246 - 262 M CB 34.187 - 262 M CG 32.211 - 262 M C 181.126 - -S2 -11 0.452999141725 H -12 0.546409391722 S -13 0.641107559107 S -14 0.808106612612 G -15 0.743510208245 H -16 0.565670177069 I -17 0.419754626991 E -18 0.289310456766 G -19 0.232483664237 R -21 0.263621552361 N -22 0.288621273536 M -23 0.262352184955 P -24 0.266946279745 V -25 0.299810224253 V -26 0.356176167636 I -27 0.35460200548 K -28 0.360819617799 T -29 0.354922899103 E -30 0.394583253739 G -31 0.395773606265 P -32 0.475351478385 A -33 0.548547195385 W -34 0.65937102795 T -35 0.659661671288 P -36 0.686022506361 L -37 0.742966685117 E -38 0.830559767695 P -39 0.874640325706 K -40 0.886365175967 L -41 0.895856395182 I -42 0.892465454094 T -43 0.885217279147 R -44 0.882746982627 L -45 0.896449085495 A -46 0.915070015427 D -47 0.92347256957 T -48 0.914185154218 V -49 0.884906824092 R -50 0.846386045397 T -51 0.814947483073 K -52 0.795510127563 G -53 0.797856125038 L -54 0.804055436014 R -55 0.821200579699 S -56 0.840899991972 P -57 0.862328496906 I -58 0.883064653327 T -59 0.887408635382 M -60 0.897271984889 A -61 0.905727904593 E -62 0.917801798044 V -63 0.913434518744 E -64 0.882334349891 A -65 0.829300486846 L -66 0.790283778109 M -67 0.751841001149 S -68 0.758491285013 S -69 0.77301358121 P -70 0.824215134955 L -71 0.860694579651 L -72 0.89722063075 P -73 0.917865458645 H -74 0.925750395898 D -75 0.918468288941 V -76 0.907749295122 T -77 0.891132879797 N -78 0.884654194465 L -79 0.884395654265 M -80 0.892462072696 R -81 0.882097249156 V -82 0.846062524617 I -83 0.826382232151 L -84 0.83639118531 G -85 0.872898485947 P -86 0.891606700544 A -87 0.882913188663 P -88 0.869706981776 Y -89 0.87108343177 A -90 0.883783589118 L -91 0.905105388266 W -92 0.911014318615 M -93 0.908761977887 D -94 0.894581890282 A -95 0.892599112711 W -96 0.897117924924 G -97 0.905768419801 V -98 0.906511574762 Q -99 0.904717549332 L -100 0.902820172513 Q -101 0.904157241192 T -102 0.903818664249 V -103 0.903500886333 I -104 0.883497991442 A -105 0.857754665413 A -106 0.816870392704 A -107 0.809560182051 T -108 0.800235024009 R -109 0.804045690097 D -110 0.800595677828 P -111 0.806093672059 R -112 0.824698577172 H -113 0.799284474894 P -114 0.761766400675 A -115 0.669068677825 N -116 0.606060948642 G -117 0.570587863245 Q -118 0.575339282634 G -119 0.590559250753 R -120 0.609934073924 G -121 0.654683215426 E -122 0.716930524063 R -123 0.776715551474 T -124 0.827186672848 N -125 0.868657240725 L -126 0.903247132995 D -127 0.901089621992 R -128 0.870098479314 L -129 0.822745889302 K -130 0.79325609684 G -131 0.804281028145 L -132 0.829517910272 A -133 0.844456083651 D -134 0.826879543451 G -135 0.815426555866 M -136 0.812440804415 V -137 0.818155809578 G -138 0.840431293863 N -139 0.858831239753 P -140 0.88121927716 Q -141 0.872643591262 G -142 0.870792249462 Q -143 0.845788909822 A -144 0.787954161088 A -145 0.716647407173 L -146 0.702547643962 L -147 0.747496677236 R -148 0.830775548381 P -149 0.879030446767 G -150 0.895381313757 E -151 0.902748117002 L -152 0.909055781916 V -153 0.912331092343 A -154 0.910139617907 I -155 0.893333924261 T -156 0.874607398351 A -157 0.845205002917 S -158 0.837022657 A -159 0.822921050687 L -160 0.834480137299 Q -161 0.847185455322 A -162 0.878820554159 F -163 0.899166358128 R -164 0.902419454476 E -165 0.890260106366 V -166 0.860332737337 A -167 0.793189129671 R -168 0.659059372031 L -169 0.485588359965 A -170 0.391272369718 E -171 0.441574941972 P -172 0.592186986008 A -173 0.815365243617 G -174 0.823356023652 P -175 0.818432966395 W -176 0.7901324107 A -177 0.787805249152 D -178 0.787373856325 I -179 0.810253645785 T -180 0.827359460997 Q -181 0.842573290968 G -182 0.8307365907 P -183 0.818721240026 S -184 0.818129856839 E -185 0.841552054129 S -186 0.878255102619 F -187 0.893093087324 V -188 0.898091721311 D -189 0.884573116834 F -190 0.889814611728 A -191 0.881667790986 N -192 0.889740050767 R -193 0.890669793453 L -194 0.905689923257 I -195 0.909493610669 K -196 0.907487033884 A -197 0.893150461225 V -198 0.8612453135 E -199 0.813959125498 G -200 0.765609083206 S -201 0.731226878208 D -202 0.738370006702 L -203 0.767976485981 P -204 0.806148361607 P -205 0.829255865081 S -206 0.856136106828 A -207 0.891409276003 R -208 0.913928273583 A -209 0.921153908974 P -210 0.925181902053 V -211 0.931865443088 I -212 0.935442740438 I -213 0.929189121728 D -214 0.913350238297 C -215 0.893295842926 F -216 0.880631626678 R -217 0.861075106244 Q -218 0.85601865181 K -219 0.852419191614 S -220 0.877197508535 Q -221 0.885522672503 P -222 0.900463525471 D -223 0.897730171062 I -224 0.906459448561 Q -225 0.904059150586 Q -226 0.899258856937 L -227 0.886080365954 I -228 0.850209445302 R -229 0.790173181885 A -230 0.730791248457 A -231 0.702384755773 P -232 0.717387248405 S -233 0.719644793765 T -234 0.733429297612 L -235 0.732265898014 T -236 0.782027526212 T -237 0.82080296583 P -238 0.856704859781 G -239 0.870956478903 E -240 0.878476341688 I -241 0.891295436238 I -242 0.898174178938 K -243 0.906165591919 Y -244 0.912964927126 V -245 0.905520924698 L -246 0.878666177448 D -247 0.78548683689 R -248 0.650906835485 Q -249 0.50538827856 K -250 0.382161069925 I -251 0.291340314562 A -252 0.236429652197 P -253 0.29239688133 L -254 0.389450428375 T -255 0.522307210409 D -256 0.345734621802 Q -257 0.223575269806 G -258 0.1484915742 I -259 0.205924925116 A -260 0.355829065511 A -261 0.566676491321 A -262 0.791411937313 M - -pH -6.00 diff --git a/train_model/shifts/4386.tab b/train_model/shifts/4386.tab deleted file mode 100644 index 1b642ee..0000000 --- a/train_model/shifts/4386.tab +++ /dev/null @@ -1,1154 +0,0 @@ -REMARK 5 V N 121.600 66.340 36.830 -REMARK 5 V HN 8.200 66.340 36.830 -REMARK 5 V CA 61.200 66.340 36.830 -REMARK 5 V HA 4.380 66.340 36.830 -REMARK 5 V CB 33.600 66.340 36.830 -REMARK 5 V C 174.900 66.340 36.830 -REMARK 6 S N 122.300 73.113 36.830 -REMARK 6 S HN 8.560 73.113 36.830 -REMARK 6 S CA 57.500 73.113 36.830 -REMARK 6 S HA 4.510 73.113 36.830 -REMARK 6 S CB 65.300 73.113 36.830 -REMARK 6 S C 175.100 73.113 36.830 -REMARK 7 Q N 121.500 84.337 36.830 -REMARK 7 Q HN 8.950 84.337 36.830 -REMARK 7 Q CA 58.500 84.337 36.830 -REMARK 7 Q HA 3.800 84.337 36.830 -REMARK 7 Q CB 28.300 84.337 36.830 -REMARK 7 Q CG 34.300 84.337 36.830 -REMARK 7 Q C 178.200 84.337 36.830 -REMARK 8 E N 118.900 84.133 36.830 -REMARK 8 E HN 8.480 84.133 36.830 -REMARK 8 E CA 59.700 84.133 36.830 -REMARK 8 E HA 3.850 84.133 36.830 -REMARK 8 E CB 29.100 84.133 36.830 -REMARK 8 E CG 36.600 84.133 36.830 -REMARK 8 E C 178.800 84.133 36.830 -REMARK 9 E N 120.500 76.903 36.830 -REMARK 9 E HN 7.430 76.903 36.830 -REMARK 9 E CA 58.900 76.903 36.830 -REMARK 9 E HA 3.770 76.903 36.830 -REMARK 9 E CB 29.400 76.903 36.830 -REMARK 9 E CG 36.400 76.903 36.830 -REMARK 9 E C 177.000 76.903 36.830 -REMARK 10 V N 116.800 71.967 36.830 -REMARK 10 V HN 7.160 71.967 36.830 -REMARK 10 V CA 65.000 71.967 36.830 -REMARK 10 V HA 1.840 71.967 36.830 -REMARK 10 V CB 31.400 71.967 36.830 -REMARK 10 V C 180.800 71.967 36.830 -REMARK 11 K N 122.000 72.257 36.830 -REMARK 11 K HN 7.860 72.257 36.830 -REMARK 11 K CA 59.900 72.257 36.830 -REMARK 11 K HA 3.920 72.257 36.830 -REMARK 11 K CB 32.100 72.257 36.830 -REMARK 11 K CG 25.400 72.257 36.830 -REMARK 11 K C 179.600 72.257 36.830 -REMARK 12 K N 120.000 69.413 36.830 -REMARK 12 K HN 7.390 69.413 36.830 -REMARK 12 K CA 59.100 69.413 36.830 -REMARK 12 K HA 4.090 69.413 36.830 -REMARK 12 K CB 31.700 69.413 36.830 -REMARK 12 K CG 25.400 69.413 36.830 -REMARK 12 K C 180.400 69.413 36.830 -REMARK 13 W N 120.700 60.743 36.830 -REMARK 13 W HN 7.840 60.743 36.830 -REMARK 13 W CA 57.200 60.743 36.830 -REMARK 13 W HA 4.630 60.743 36.830 -REMARK 13 W CB 29.800 60.743 36.830 -REMARK 13 W C 176.700 60.743 36.830 -REMARK 22 N N 115.700 59.477 36.830 -REMARK 22 N HN 7.100 59.477 36.830 -REMARK 22 N CA 53.900 59.477 36.830 -REMARK 22 N HA 4.760 59.477 36.830 -REMARK 22 N CB 39.500 59.477 36.830 -REMARK 22 N C 173.800 59.477 36.830 -REMARK 23 H N 121.600 63.610 36.830 -REMARK 23 H HN 7.320 63.610 36.830 -REMARK 23 H CA 56.400 63.610 36.830 -REMARK 23 H HA 4.710 63.610 36.830 -REMARK 23 H CB 33.900 63.610 36.830 -REMARK 23 H C 176.000 63.610 36.830 -REMARK 24 E N 128.200 60.983 36.830 -REMARK 24 E HN 9.040 60.983 36.830 -REMARK 24 E CA 60.600 60.983 36.830 -REMARK 24 E HA 4.070 60.983 36.830 -REMARK 24 E CB 29.800 60.983 36.830 -REMARK 24 E CG 36.100 60.983 36.830 -REMARK 24 E C 179.500 60.983 36.830 -REMARK 128 Y N 114.200 59.823 36.830 -REMARK 128 Y HN 6.680 59.823 36.830 -REMARK 128 Y CA 59.300 59.823 36.830 -REMARK 128 Y HA 4.450 59.823 36.830 -REMARK 128 Y CB 39.800 59.823 36.830 -REMARK 128 Y C 177.200 59.823 36.830 -REMARK 129 L N 116.800 67.620 36.830 -REMARK 129 L HN 8.340 67.620 36.830 -REMARK 129 L CA 57.600 67.620 36.830 -REMARK 129 L HA 3.710 67.620 36.830 -REMARK 129 L CB 41.700 67.620 36.830 -REMARK 129 L CG 26.800 67.620 36.830 -REMARK 129 L C 180.400 67.620 36.830 -REMARK 130 D N 119.000 75.883 36.830 -REMARK 130 D HN 8.610 75.883 36.830 -REMARK 130 D CA 56.800 75.883 36.830 -REMARK 130 D HA 4.380 75.883 36.830 -REMARK 130 D CB 39.800 75.883 36.830 -REMARK 131 L N 117.500 76.097 36.830 -REMARK 131 L HN 7.460 76.097 36.830 -REMARK 131 L CA 55.700 76.097 36.830 -REMARK 131 L HA 4.180 76.097 36.830 -REMARK 131 L CB 42.100 76.097 36.830 -REMARK 131 L CG 27.000 76.097 36.830 -REMARK 131 L C 177.800 76.097 36.830 -REMARK 132 T N 108.300 83.243 36.830 -REMARK 132 T HN 7.240 83.243 36.830 -REMARK 132 T CA 61.600 83.243 36.830 -REMARK 132 T HA 4.260 83.243 36.830 -REMARK 132 T CB 70.100 83.243 36.830 -REMARK 132 T C 173.900 83.243 36.830 - -DATA SEQUENCE MRGSVSQEEV KKWAESLENL INHECGLAAF KAFLKSEYSE ENIDFWISCE -DATA SEQUENCE EYKKIKSPSK LSPKAKKIYN EFISVQATKE VNLDSCTREE TSRNMLEPTI -DATA SEQUENCE TCFDEAQKKI FNLMEKDSYR RFLKSRFYLD LTNPSSCGAE KQKGAKSSAD -DATA SEQUENCE CTSLVPQCAH HHHHHP -DATA SEQUENCE CTSLVPQCAH HHHHHP - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M CA 55.900 - 1 M HA 4.300 - 1 M CB 29.400 - 1 M CG 33.900 - 1 M C 176.100 - 2 R N 123.000 - 2 R HN 8.340 - 2 R CA 56.700 - 2 R HA 4.290 - 2 R CB 33.000 - 2 R CG 24.800 - 2 R C 177.200 - 3 G N 110.400 - 3 G HN 8.400 - 3 G CA 45.300 - 3 G HA2 4.000 - 3 G HA3 4.000 - 3 G C 173.700 - 4 S N 115.700 - 4 S HN 8.230 - 4 S CA 58.100 - 4 S HA 4.590 - 4 S CB 64.200 - 4 S C 174.000 - 14 A N 117.500 - 14 A HN 7.480 - 14 A CA 52.300 - 14 A HA 4.360 - 14 A CB 18.600 - 14 A C 176.900 - 15 E N 117.500 - 15 E HN 7.800 - 15 E CA 57.600 - 15 E HA 4.290 - 15 E CB 30.900 - 15 E CG 36.600 - 15 E C 177.100 - 16 S N 111.600 - 16 S HN 7.020 - 16 S CA 57.500 - 16 S HA 4.500 - 16 S CB 65.000 - 16 S C 173.600 - 17 L N 125.400 - 17 L HN 8.360 - 17 L CA 57.100 - 17 L HA 3.170 - 17 L CB 39.500 - 17 L CG 26.200 - 17 L C 177.500 - 18 E N 117.200 - 18 E HN 8.680 - 18 E CA 60.100 - 18 E HA 3.630 - 18 E CB 29.300 - 18 E CG 36.500 - 18 E C 177.700 - 19 N N 116.000 - 19 N HN 7.530 - 19 N CA 55.300 - 19 N HA 4.370 - 19 N CB 38.400 - 19 N C 176.900 - 20 L N 119.500 - 20 L HN 7.010 - 20 L CA 58.200 - 20 L HA 3.500 - 20 L CB 41.800 - 20 L CG 24.700 - 20 L C 176.400 - 21 I N 105.600 - 21 I HN 7.370 - 21 I CA 63.300 - 21 I HA 3.650 - 21 I CB 37.100 - 21 I C 175.100 - 25 C N 121.400 - 25 C HN 10.570 - 25 C CA 61.800 - 25 C HA 4.460 - 25 C CB 27.300 - 25 C C 176.900 - 26 G N 114.100 - 26 G HN 7.360 - 26 G CA 46.600 - 26 G HA2 2.860 - 26 G HA3 2.450 - 27 L N 122.800 - 27 L HN 8.660 - 27 L CA 58.200 - 27 L HA 3.760 - 27 L CB 41.400 - 27 L CG 27.100 - 27 L C 178.300 - 28 A N 118.300 - 28 A HN 7.290 - 28 A CA 55.300 - 28 A HA 4.060 - 28 A CB 18.400 - 28 A C 180.800 - 29 A N 122.800 - 29 A HN 7.850 - 29 A CA 55.300 - 29 A HA 4.510 - 29 A CB 18.200 - 29 A C 178.900 - 30 F N 120.000 - 30 F HN 8.510 - 30 F CA 59.100 - 30 F HA 3.940 - 30 F CB 39.500 - 30 F C 177.800 - 31 K N 118.900 - 31 K HN 9.020 - 31 K CA 60.600 - 31 K HA 3.590 - 31 K CB 32.400 - 31 K CG 26.000 - 32 A N 121.600 - 32 A HN 7.820 - 32 A CA 55.300 - 32 A HA 3.980 - 32 A CB 17.800 - 33 F N 121.500 - 33 F HN 7.820 - 33 F CA 59.900 - 33 F HA 4.390 - 33 F CB 39.200 - 33 F C 177.800 - 34 L N 122.000 - 34 L HN 8.570 - 34 L CA 57.600 - 34 L HA 3.340 - 34 L CB 40.200 - 34 L CG 26.200 - 34 L C 180.000 - 35 K N 120.900 - 35 K HN 8.600 - 35 K CA 59.600 - 35 K HA 3.900 - 35 K CB 32.100 - 35 K CG 24.900 - 35 K C 180.100 - 36 S N 116.700 - 36 S HN 7.430 - 36 S CA 61.100 - 36 S HA 4.090 - 36 S CB 63.100 - 36 S C 174.100 - 37 E N 118.000 - 37 E HN 6.860 - 37 E CA 55.300 - 37 E HA 4.280 - 37 E CB 29.900 - 37 E CG 35.900 - 37 E C 175.300 - 38 Y N 118.800 - 38 Y HN 7.600 - 38 Y CA 58.700 - 38 Y HA 4.370 - 38 Y CB 35.500 - 38 Y C 175.800 - 39 S N 113.000 - 39 S HN 8.050 - 39 S CA 57.000 - 39 S HA 5.040 - 39 S CB 64.500 - 39 S C 175.500 - 40 E N 122.200 - 40 E HN 9.070 - 40 E CA 58.200 - 40 E HA 3.860 - 40 E CB 30.200 - 40 E CG 36.900 - 40 E C 175.900 - 41 E N 122.300 - 41 E HN 10.220 - 41 E CA 60.900 - 41 E HA 4.250 - 41 E CB 27.700 - 41 E CG 35.600 - 41 E C 177.200 - 42 N N 116.400 - 42 N HN 7.670 - 42 N CA 56.700 - 42 N HA 4.520 - 42 N CB 38.800 - 42 N C 176.900 - 43 I N 117.600 - 43 I HN 6.990 - 43 I CA 58.900 - 43 I HA 4.520 - 43 I CB 38.300 - 43 I C 176.200 - 44 D N 126.200 - 44 D HN 8.380 - 44 D CA 57.600 - 44 D HA 4.590 - 44 D CB 39.100 - 44 D C 179.600 - 45 F N 123.800 - 45 F HN 8.400 - 45 F CA 60.200 - 45 F HA 4.370 - 45 F CB 39.000 - 45 F C 176.500 - 46 W N 122.300 - 46 W HN 7.980 - 46 W CA 64.900 - 46 W HA 4.390 - 46 W CB 29.900 - 46 W C 177.700 - 47 I N 118.200 - 47 I HN 9.040 - 47 I CA 65.100 - 47 I HA 3.370 - 47 I CB 38.600 - 47 I C 178.400 - 48 S N 117.400 - 48 S HN 7.910 - 48 S CA 62.800 - 48 S HA 4.220 - 48 S C 176.600 - 49 C N 120.400 - 49 C HN 7.530 - 49 C CA 64.000 - 49 C HA 3.900 - 49 C C 179.600 - 50 E N 120.100 - 50 E HN 7.390 - 50 E CA 58.800 - 50 E HA 3.580 - 50 E CB 29.000 - 50 E CG 35.200 - 50 E C 179.100 - 51 E N 118.300 - 51 E HN 7.930 - 51 E CA 59.000 - 51 E HA 3.840 - 51 E CB 29.700 - 51 E CG 36.300 - 51 E C 180.000 - 52 Y N 123.000 - 52 Y HN 8.110 - 52 Y CA 61.200 - 52 Y HA 3.950 - 52 Y CB 38.700 - 52 Y C 175.600 - 53 K N 112.600 - 53 K HN 7.430 - 53 K CA 58.200 - 53 K HA 3.890 - 53 K CB 32.200 - 53 K C 177.100 - 54 K N 117.500 - 54 K HN 7.180 - 54 K CA 56.100 - 54 K HA 4.170 - 54 K CB 33.100 - 54 K CG 25.400 - 54 K C 176.900 - 55 I N 123.100 - 55 I HN 7.390 - 55 I CA 64.000 - 55 I HA 3.580 - 55 I CB 37.200 - 55 I C 176.800 - 56 K N 126.500 - 56 K HN 8.390 - 56 K CA 56.300 - 56 K HA 4.340 - 56 K CB 33.600 - 56 K CG 24.600 - 56 K C 176.700 - 57 S N 116.200 - 57 S HN 7.350 - 57 S CA 54.600 - 57 S HA 4.980 - 57 S CB 64.000 - 58 P CA 65.000 - 58 P HA 4.190 - 58 P CB 32.100 - 58 P CG 27.500 - 58 P C 178.800 - 59 S N 112.300 - 59 S HN 8.150 - 59 S CA 60.500 - 59 S HA 4.320 - 59 S CB 62.700 - 59 S C 175.500 - 60 K N 119.700 - 60 K HN 7.770 - 60 K CA 56.300 - 60 K HA 4.360 - 60 K CB 33.200 - 60 K CG 25.700 - 60 K C 177.600 - 61 L N 120.400 - 61 L HN 7.490 - 61 L CA 58.700 - 61 L HA 4.120 - 61 L CB 41.300 - 61 L CG 26.800 - 61 L C 178.500 - 62 S N 112.700 - 62 S HN 8.670 - 62 S CA 64.000 - 62 S HA 4.380 - 62 S CB 60.800 - 63 P CA 66.000 - 63 P HA 4.390 - 63 P CB 30.800 - 63 P CG 28.200 - 63 P C 180.000 - 64 K N 118.000 - 64 K HN 7.080 - 64 K CA 57.900 - 64 K HA 4.360 - 64 K CB 31.900 - 64 K C 178.000 - 65 A N 122.500 - 65 A HN 9.230 - 65 A CA 55.500 - 65 A HA 4.190 - 65 A CB 17.700 - 65 A C 179.900 - 66 K N 116.900 - 66 K HN 8.400 - 66 K CA 60.200 - 66 K HA 3.990 - 66 K CB 32.400 - 66 K CG 25.800 - 66 K C 178.400 - 67 K N 119.500 - 67 K HN 7.520 - 67 K CA 59.900 - 67 K HA 4.140 - 67 K CB 32.700 - 67 K CG 25.200 - 67 K C 179.600 - 68 I N 120.900 - 68 I HN 8.240 - 68 I CA 65.900 - 68 I HA 3.870 - 68 I CB 38.300 - 68 I C 178.400 - 69 Y N 120.800 - 69 Y HN 9.150 - 69 Y CA 62.400 - 69 Y HA 3.990 - 69 Y CB 39.500 - 69 Y C 178.600 - 70 N N 117.500 - 70 N HN 8.770 - 70 N CA 55.700 - 70 N HA 4.420 - 70 N CB 38.400 - 70 N C 176.000 - 71 E N 118.400 - 71 E HN 7.880 - 71 E CA 58.800 - 71 E HA 4.000 - 71 E CB 30.600 - 71 E CG 35.900 - 71 E C 176.400 - 72 F N 110.400 - 72 F HN 7.760 - 72 F CA 58.500 - 72 F HA 4.950 - 72 F CB 43.400 - 72 F C 175.100 - 73 I N 116.500 - 73 I HN 7.590 - 73 I CA 61.300 - 73 I HA 4.050 - 73 I CB 38.000 - 73 I C 175.300 - 74 S N 113.400 - 74 S HN 7.430 - 74 S CA 57.700 - 74 S HA 3.890 - 74 S CB 64.100 - 74 S C 174.600 - 75 V N 120.600 - 75 V HN 8.200 - 75 V CA 64.400 - 75 V HA 3.990 - 75 V CB 31.300 - 75 V C 177.100 - 76 Q N 118.600 - 76 Q HN 8.100 - 76 Q CA 55.700 - 76 Q HA 4.290 - 76 Q CB 28.200 - 76 Q CG 34.600 - 76 Q C 175.400 - 77 A N 124.100 - 77 A HN 7.540 - 77 A CA 52.800 - 77 A HA 4.110 - 77 A CB 18.800 - 77 A C 178.700 - 78 T N 114.800 - 78 T HN 7.990 - 78 T CA 64.000 - 78 T HA 4.050 - 78 T CB 68.800 - 78 T C 175.600 - 79 K N 123.800 - 79 K HN 7.890 - 79 K CA 54.600 - 79 K HA 4.470 - 79 K CB 33.100 - 79 K CG 25.200 - 79 K C 173.400 - 80 E N 117.800 - 80 E HN 7.160 - 80 E CA 56.600 - 80 E HA 3.970 - 80 E CB 30.000 - 80 E CG 34.500 - 80 E C 176.200 - 81 V N 119.300 - 81 V HN 8.220 - 81 V CA 59.500 - 81 V HA 4.560 - 81 V CB 33.400 - 81 V C 176.300 - 82 N N 122.500 - 82 N HN 9.090 - 82 N CA 53.200 - 82 N HA 4.640 - 82 N CB 37.500 - 82 N C 173.700 - 83 L N 122.700 - 83 L HN 7.430 - 83 L CA 53.100 - 83 L HA 4.520 - 83 L CB 46.300 - 83 L CG 26.400 - 83 L C 176.100 - 84 D N 120.300 - 84 D HN 8.270 - 84 D CA 53.200 - 84 D HA 4.660 - 84 D CB 41.700 - 84 D C 176.300 - 85 S N 116.600 - 85 S HN 8.930 - 85 S CA 62.500 - 85 S HA 4.000 - 85 S C 176.700 - 86 C N 121.400 - 86 C HN 8.360 - 86 C CA 62.400 - 86 C HA 4.300 - 86 C CB 26.100 - 86 C C 177.900 - 87 T N 120.200 - 87 T HN 8.350 - 87 T CA 67.000 - 87 T HA 4.060 - 87 T CB 67.000 - 87 T C 178.500 - 88 R N 125.500 - 88 R HN 8.550 - 88 R CA 61.600 - 88 R HA 3.730 - 88 R CB 29.900 - 88 R C 178.200 - 89 E N 121.100 - 89 E HN 8.490 - 89 E CA 59.600 - 89 E HA 4.120 - 89 E CB 29.200 - 89 E CG 36.200 - 89 E C 179.500 - 90 E N 121.200 - 90 E HN 8.440 - 90 E CA 59.500 - 90 E HA 4.010 - 90 E CB 29.400 - 90 E CG 35.600 - 90 E C 178.500 - 91 T N 115.100 - 91 T HN 8.100 - 91 T CA 67.800 - 91 T HA 3.910 - 91 T CB 68.400 - 91 T C 175.800 - 92 S N 116.600 - 92 S HN 8.320 - 92 S CA 62.400 - 92 S HA 3.900 - 92 S CB 62.700 - 92 S C 176.600 - 93 R N 122.300 - 93 R HN 7.840 - 93 R CA 59.300 - 93 R HA 4.050 - 93 R CB 29.900 - 93 R CG 27.900 - 93 R C 179.600 - 94 N N 121.600 - 94 N HN 8.100 - 94 N CA 54.900 - 94 N HA 4.330 - 94 N CB 38.600 - 94 N C 176.700 - 95 M N 115.700 - 95 M HN 7.400 - 95 M CA 55.100 - 95 M HA 4.070 - 95 M CB 31.300 - 95 M CG 31.700 - 95 M C 176.900 - 96 L N 119.800 - 96 L HN 7.290 - 96 L CA 57.700 - 96 L HA 4.020 - 96 L CB 41.500 - 96 L CG 27.000 - 96 L C 178.400 - 97 E N 116.600 - 97 E HN 7.200 - 97 E CA 53.800 - 97 E HA 4.520 - 97 E CB 30.100 - 97 E CG 36.100 - 98 P CA 64.400 - 98 P HA 4.340 - 98 P CB 32.100 - 98 P CG 27.900 - 98 P C 176.900 - 99 T N 113.700 - 99 T HN 8.430 - 99 T CA 59.600 - 99 T HA 4.790 - 99 T CB 72.500 - 99 T C 179.100 - 100 I N 123.200 - 100 I HN 9.190 - 100 I CA 63.200 - 100 I HA 4.220 - 100 I CB 39.600 - 100 I C 176.100 - 101 T N 109.800 - 101 T HN 7.610 - 101 T CA 61.500 - 101 T HA 4.570 - 101 T CB 69.300 - 101 T C 176.200 - 102 C N 122.700 - 102 C HN 7.480 - 102 C CA 62.600 - 102 C HA 3.850 - 102 C CB 28.900 - 102 C C 174.500 - 103 F N 112.800 - 103 F HN 8.780 - 103 F CA 57.800 - 103 F HA 4.950 - 103 F CB 40.700 - 103 F C 175.200 - 104 D N 122.000 - 104 D HN 7.720 - 104 D CA 58.900 - 104 D HA 4.280 - 104 D CB 39.800 - 104 D C 179.100 - 105 E N 119.900 - 105 E HN 8.750 - 105 E CA 59.400 - 105 E HA 4.160 - 105 E CB 28.600 - 105 E CG 35.900 - 105 E C 175.000 - 106 A N 122.900 - 106 A HN 8.660 - 106 A CA 55.400 - 106 A HA 4.030 - 106 A CB 18.600 - 106 A C 178.800 - 107 Q N 118.700 - 107 Q HN 9.580 - 107 Q CA 60.300 - 107 Q HA 3.900 - 107 Q CB 27.900 - 107 Q CG 35.200 - 107 Q C 178.300 - 108 K N 120.100 - 108 K HN 8.110 - 108 K CA 59.600 - 108 K HA 4.210 - 108 K CB 32.400 - 108 K CG 25.200 - 108 K C 179.300 - 109 K N 118.800 - 109 K HN 8.080 - 109 K CA 59.000 - 109 K HA 4.270 - 109 K CB 31.800 - 109 K CG 24.900 - 109 K C 180.400 - 110 I N 121.300 - 110 I HN 8.300 - 110 I CA 61.500 - 110 I HA 4.220 - 110 I CB 36.000 - 110 I C 177.900 - 111 F N 124.500 - 111 F HN 9.220 - 111 F CA 63.200 - 111 F HA 3.800 - 111 F CB 39.200 - 111 F C 176.800 - 112 N N 117.200 - 112 N HN 8.510 - 112 N CA 56.300 - 112 N HA 4.500 - 112 N CB 38.600 - 112 N C 177.500 - 113 L N 121.500 - 113 L HN 7.950 - 113 L CA 58.300 - 113 L HA 4.210 - 113 L CB 42.300 - 113 L CG 27.100 - 113 L C 180.300 - 114 M N 118.600 - 114 M HN 8.220 - 114 M CA 60.000 - 114 M HA 4.280 - 114 M CB 35.000 - 114 M CG 32.000 - 114 M C 177.000 - 115 E N 120.200 - 115 E HN 8.460 - 115 E CA 60.400 - 115 E HA 3.490 - 115 E CB 29.600 - 115 E CG 37.300 - 115 E C 177.300 - 116 K N 113.500 - 116 K HN 7.570 - 116 K CA 57.500 - 116 K HA 4.260 - 116 K CB 33.100 - 116 K CG 24.700 - 116 K C 176.900 - 117 D N 116.600 - 117 D HN 7.620 - 117 D CA 55.800 - 117 D HA 5.080 - 117 D CB 42.800 - 117 D C 176.600 - 118 S N 117.200 - 118 S HN 8.450 - 118 S CA 63.000 - 118 S HA 4.520 - 118 S CB 63.600 - 118 S C 176.200 - 119 Y N 121.800 - 119 Y HN 8.950 - 119 Y CA 60.400 - 119 Y HA 4.270 - 119 Y CB 39.200 - 119 Y C 175.500 - 120 R N 114.400 - 120 R HN 7.110 - 120 R CA 58.300 - 120 R HA 3.520 - 120 R CB 28.700 - 120 R CG 27.000 - 120 R C 179.800 - 121 R N 117.500 - 121 R HN 7.630 - 121 R CA 59.600 - 121 R HA 3.970 - 121 R CB 30.300 - 121 R C 179.400 - 122 F N 124.000 - 122 F HN 8.570 - 122 F CA 60.000 - 122 F HA 3.320 - 122 F CB 38.300 - 122 F C 178.400 - 123 L N 117.700 - 123 L HN 7.050 - 123 L CA 56.300 - 123 L HA 3.270 - 123 L CB 41.400 - 123 L CG 25.600 - 123 L C 176.300 - 124 K N 114.300 - 124 K HN 6.720 - 124 K CA 54.800 - 124 K HA 4.420 - 124 K CB 33.000 - 124 K CG 24.800 - 124 K C 175.500 - 125 S N 118.200 - 125 S HN 7.830 - 125 S CA 57.900 - 125 S HA 4.790 - 125 S CB 67.100 - 125 S C 175.600 - 126 R N 121.100 - 126 R HN 9.390 - 126 R CA 58.200 - 126 R HA 3.920 - 126 R CB 28.400 - 126 R CG 25.500 - 126 R C 176.500 - 127 F N 115.500 - 127 F HN 7.470 - 127 F CA 60.700 - 127 F HA 4.210 - 127 F CB 39.500 - 127 F C 176.000 - 133 N N 119.800 - 133 N HN 7.600 - 133 N CA 51.300 - 133 N HA 4.950 - 133 N CB 38.800 - 134 P CA 63.700 - 134 P HA 4.430 - 134 P CB 32.100 - 134 P CG 27.200 - 134 P C 177.400 - 135 S N 115.500 - 135 S HN 8.320 - 135 S CA 58.800 - 135 S HA 4.440 - 135 S CB 63.700 - 135 S C 174.900 - 136 S N 117.600 - 136 S HN 8.220 - 136 S CA 58.500 - 136 S HA 4.470 - 136 S CB 63.800 - 137 C N 120.700 - 137 C HN 8.270 - 137 C CA 58.700 - 137 C HA 4.550 - 137 C CB 28.100 - 137 C C 175.100 - 138 G N 111.500 - 138 G HN 8.430 - 138 G CA 45.400 - 138 G HA2 3.960 - 138 G HA3 3.960 - 138 G C 173.800 - 139 A N 124.000 - 139 A HN 8.100 - 139 A CA 52.600 - 139 A HA 4.300 - 139 A CB 19.400 - 139 A C 178.000 - 140 E N 120.000 - 140 E HN 8.480 - 140 E CA 57.000 - 140 E HA 4.220 - 140 E CB 30.000 - 140 E CG 36.200 - 140 E C 176.800 - 141 K N 122.100 - 141 K HN 8.230 - 141 K CA 56.500 - 141 K HA 4.270 - 141 K CB 32.900 - 141 K CG 24.900 - 141 K C 176.700 - 142 Q N 121.100 - 142 Q HN 8.270 - 142 Q CA 55.000 - 142 Q HA 4.160 - 142 Q CB 33.100 - 142 Q CG 30.900 - 143 K N 120.700 - 143 K HN 8.270 - 143 K CA 56.700 - 143 K HA 4.420 - 143 K CB 30.800 - 143 K CG 24.700 - 143 K C 176.300 - 144 G N 111.100 - 144 G HN 8.570 - 144 G CA 45.400 - 144 G HA2 3.970 - 144 G HA3 3.970 - 144 G C 176.100 - 145 A N 124.000 - 145 A HN 8.150 - 145 A CA 52.700 - 145 A HA 4.300 - 145 A CB 19.500 - 145 A C 177.900 - 146 K N 120.900 - 146 K HN 8.350 - 146 K CA 56.300 - 146 K HA 4.350 - 146 K CB 33.100 - 146 K CG 24.800 - 146 K C 179.900 - 147 S N 117.300 - 147 S HN 8.390 - 147 S CA 58.200 - 147 S HA 3.940 - 147 S CB 64.100 - 147 S C 174.800 - 148 S N 118.300 - 148 S HN 8.390 - 148 S CA 58.500 - 148 S HA 4.470 - 148 S CB 63.900 - 148 S C 174.500 - 149 A N 125.700 - 149 A HN 8.300 - 149 A CA 52.800 - 149 A HA 4.290 - 149 A CB 19.300 - 150 D N 119.300 - 150 D HN 8.180 - 150 D CA 54.400 - 150 D HA 4.610 - 150 D CB 41.200 - 150 D C 176.500 - 151 C N 119.800 - 151 C HN 8.280 - 151 C CA 58.800 - 151 C HA 4.580 - 151 C CB 27.900 - 151 C C 175.100 - 152 T N 116.400 - 152 T HN 8.280 - 152 T CA 62.500 - 152 T HA 4.330 - 152 T CB 69.700 - 152 T C 174.700 - 153 S N 118.000 - 153 S HN 8.200 - 153 S CA 58.400 - 153 S HA 4.470 - 153 S CB 63.800 - 153 S C 174.200 - 154 L N 124.300 - 154 L HN 8.180 - 154 L CA 55.200 - 154 L HA 4.370 - 154 L CB 42.400 - 154 L CG 27.000 - 154 L C 177.000 - 155 V N 122.400 - 155 V HN 8.010 - 155 V CA 59.900 - 155 V HA 4.390 - 155 V CB 32.600 - 156 P CA 63.300 - 156 P HA 4.390 - 156 P CB 32.200 - 156 P CG 27.500 - 156 P C 177.000 - 157 Q N 120.900 - 157 Q HN 8.490 - 157 Q CA 56.100 - 157 Q HA 4.290 - 157 Q CB 29.500 - 157 Q CG 33.900 - 157 Q C 176.100 - 158 C N 120.200 - 158 C HN 8.310 - 158 C CA 58.200 - 158 C HA 4.450 - 158 C CB 28.200 - 158 C C 174.100 - 159 A N 126.300 - 159 A HN 8.320 - 159 A CA 52.600 - 159 A HA 4.250 - 159 A CB 19.300 - 159 A C 177.300 - 160 H N 117.900 - 160 H HN 8.240 - 160 H CA 55.500 - 160 H HA 4.620 - 160 H CB 29.800 - -S2 -1 0.24277685214 M -2 0.270474479422 R -3 0.316667290755 G -4 0.37107790548 S -14 0.785311021661 A -15 0.789161084472 E -16 0.821269034477 S -17 0.862001832291 L -18 0.891383823265 E -19 0.897065592112 N -20 0.901332080221 L -21 0.902441758793 I -25 0.902413156836 C -26 0.91219571879 G -27 0.901990526952 L -28 0.890315386047 A -29 0.878955818383 A -30 0.879634270323 F -31 0.881353687059 K -32 0.880222708012 A -33 0.882376443636 F -34 0.886582310796 L -35 0.872875199095 K -36 0.822705208838 S -37 0.788630078338 E -38 0.780329819479 Y -39 0.819474108308 S -40 0.850915433558 E -41 0.875967462919 E -42 0.883133834726 N -43 0.883339840637 I -44 0.887939257626 D -45 0.889485239573 F -46 0.901760355387 W -47 0.911445368434 I -48 0.921368923515 S -49 0.929410679266 C -50 0.92334158359 E -51 0.910087336312 E -52 0.87326700119 Y -53 0.85008136468 K -54 0.791752001066 K -55 0.774622915881 I -56 0.741136675217 K -57 0.768446075818 S -58 0.761757952978 P -59 0.786288850221 S -60 0.808566552036 K -61 0.858893803632 L -62 0.890660150752 S -63 0.88292465676 P -64 0.870127079977 K -65 0.868032859385 A -66 0.879163536017 K -67 0.894281151 K -68 0.897805783325 I -69 0.892596318241 Y -70 0.863972207952 N -71 0.830875143517 E -72 0.805857005026 F -73 0.779887814182 I -74 0.754948196843 S -75 0.706701529782 V -76 0.69675561112 Q -77 0.718452906342 A -78 0.775498889187 T -79 0.815885249715 K -80 0.809399608738 E -81 0.803830808994 V -82 0.774197904221 N -83 0.793310822281 L -84 0.811433264225 D -85 0.871346394934 S -86 0.898781736318 C -87 0.918567891421 T -88 0.913857541283 R -89 0.906530705233 E -90 0.90072508811 E -91 0.901848548883 T -92 0.895268657285 S -93 0.8779964113 R -94 0.85610355275 N -95 0.833663487773 M -96 0.804279188018 L -97 0.794624271124 E -98 0.793058888143 P -99 0.817321055834 T -100 0.822798559997 I -101 0.835443240568 T -102 0.855839182094 C -103 0.877321399474 F -104 0.893583276531 D -105 0.882276625841 E -106 0.880082734562 A -107 0.879714269334 Q -108 0.869296828976 K -109 0.867016068729 K -110 0.859986130239 I -111 0.87603339946 F -112 0.869589181486 N -113 0.87299892318 L -114 0.866162867081 M -115 0.874456661136 E -116 0.866928029877 K -117 0.864992031743 D -118 0.867937818241 S -119 0.88211196234 Y -120 0.903996680744 R -121 0.913238036786 R -122 0.915010679726 F -123 0.894687706321 L -124 0.866294527833 K -125 0.843284622745 S -126 0.839070464982 R -127 0.849100334612 F -133 0.372017775209 N -134 0.278372886313 P -135 0.19985832653 S -136 0.153516128498 S -137 0.141449136275 C -138 0.174268842211 G -139 0.21734579412 A -140 0.330278154425 E -141 0.41969875814 K -142 0.557094824639 Q -143 0.557858988543 K -144 0.584116197362 G -145 0.561727420496 A -146 0.577752002342 K -147 0.516548292882 S -148 0.506661014347 S -149 0.49689994113 A -150 0.53667386872 D -151 0.379875501906 C -152 0.252639386418 T -153 0.194874484377 S -154 0.227742104936 L -155 0.281347445194 V -156 0.226335428204 P -157 0.175056535258 Q -158 0.136174731112 C -159 0.158581927893 A -160 0.175314650131 H - -pH -6.00 diff --git a/train_model/shifts/4388.tab b/train_model/shifts/4388.tab deleted file mode 100644 index 947c1ca..0000000 --- a/train_model/shifts/4388.tab +++ /dev/null @@ -1,1136 +0,0 @@ -REMARK 1 V C 176.720 143.213 38.312 -REMARK 1 V CA 62.370 143.213 38.312 -REMARK 1 V CB 32.290 143.213 38.312 -REMARK 2 L HN 8.230 152.137 38.312 -REMARK 2 L C 177.810 152.137 38.312 -REMARK 2 L CA 55.020 152.137 38.312 -REMARK 2 L CB 41.790 152.137 38.312 -REMARK 2 L N 125.410 152.137 38.312 -REMARK 3 G HN 8.270 141.947 38.312 -REMARK 3 G C 173.160 141.947 38.312 -REMARK 3 G CA 45.040 141.947 38.312 -REMARK 3 G N 110.020 141.947 38.312 -REMARK 4 K HN 8.000 119.300 38.312 -REMARK 4 K CA 53.880 119.300 38.312 -REMARK 4 K CB 32.350 119.300 38.312 -REMARK 4 K N 122.180 119.300 38.312 -REMARK 5 P C 176.950 120.063 38.312 -REMARK 5 P CA 63.070 120.063 38.312 -REMARK 5 P CB 31.700 120.063 38.312 -REMARK 6 Q HN 8.470 107.357 38.312 -REMARK 6 Q C 176.130 107.357 38.312 -REMARK 6 Q CA 55.780 107.357 38.312 -REMARK 6 Q CB 29.150 107.357 38.312 -REMARK 6 Q N 120.770 107.357 38.312 -REMARK 7 T HN 8.050 79.347 38.312 -REMARK 7 T C 173.590 79.347 38.312 -REMARK 7 T CA 61.560 79.347 38.312 -REMARK 7 T CB 69.900 79.347 38.312 -REMARK 7 T N 115.990 79.347 38.312 -REMARK 150 L HN 8.590 65.050 38.312 -REMARK 150 L C 178.390 65.050 38.312 -REMARK 150 L CA 57.830 65.050 38.312 -REMARK 150 L CB 41.340 65.050 38.312 -REMARK 150 L N 121.630 65.050 38.312 -REMARK 151 A HN 7.870 71.280 38.312 -REMARK 151 A C 176.220 71.280 38.312 -REMARK 151 A CA 53.790 71.280 38.312 -REMARK 151 A CB 17.440 71.280 38.312 -REMARK 151 A N 120.770 71.280 38.312 -REMARK 152 K HN 7.120 91.770 38.312 -REMARK 152 K C 177.210 91.770 38.312 -REMARK 152 K CA 55.360 91.770 38.312 -REMARK 152 K CB 32.750 91.770 38.312 -REMARK 152 K N 113.990 91.770 38.312 -REMARK 153 Q HN 7.250 105.783 38.312 -REMARK 153 Q CA 54.130 105.783 38.312 -REMARK 153 Q CB 27.950 105.783 38.312 -REMARK 153 Q N 120.070 105.783 38.312 -REMARK 154 P C 176.340 122.507 38.312 -REMARK 154 P CA 64.690 122.507 38.312 -REMARK 154 P CB 31.490 122.507 38.312 -REMARK 155 D HN 7.880 110.353 38.312 -REMARK 155 D C 176.740 110.353 38.312 -REMARK 155 D CA 53.460 110.353 38.312 -REMARK 155 D CB 39.940 110.353 38.312 -REMARK 155 D N 113.000 110.353 38.312 -REMARK 156 A HN 7.590 93.040 38.312 -REMARK 156 A C 176.940 93.040 38.312 -REMARK 156 A CA 52.790 93.040 38.312 -REMARK 156 A CB 19.330 93.040 38.312 -REMARK 156 A N 125.180 93.040 38.312 -REMARK 157 M HN 8.720 92.877 38.312 -REMARK 157 M C 176.140 92.877 38.312 -REMARK 157 M CA 54.010 92.877 38.312 -REMARK 157 M CB 35.210 92.877 38.312 -REMARK 157 M N 120.700 92.877 38.312 -REMARK 158 T HN 8.550 81.327 38.312 -REMARK 158 T C 173.170 81.327 38.312 -REMARK 158 T CA 63.920 81.327 38.312 -REMARK 158 T CB 69.350 81.327 38.312 -REMARK 158 T N 118.980 81.327 38.312 -REMARK 159 H HN 8.260 68.380 38.312 -REMARK 159 H CA 54.510 68.380 38.312 -REMARK 159 H CB 34.540 68.380 38.312 -REMARK 159 H N 127.990 68.380 38.312 -REMARK 160 P C 177.600 80.263 38.312 -REMARK 160 P CA 65.740 80.263 38.312 -REMARK 160 P CB 31.720 80.263 38.312 -REMARK 161 D HN 11.100 66.287 38.312 -REMARK 161 D C 177.070 66.287 38.312 -REMARK 161 D CA 54.010 66.287 38.312 -REMARK 161 D CB 42.380 66.287 38.312 -REMARK 161 D N 117.750 66.287 38.312 -REMARK 163 M HN 7.920 70.713 38.312 -REMARK 163 M C 174.570 70.713 38.312 -REMARK 163 M CA 52.550 70.713 38.312 -REMARK 163 M CB 33.440 70.713 38.312 -REMARK 163 M N 122.060 70.713 38.312 -REMARK 166 K HN 8.550 64.640 38.312 -REMARK 166 K C 174.720 64.640 38.312 -REMARK 166 K CA 54.950 64.640 38.312 -REMARK 166 K CB 32.560 64.640 38.312 -REMARK 166 K N 124.320 64.640 38.312 -REMARK 192 D HN 8.990 62.947 38.312 -REMARK 192 D C 178.120 62.947 38.312 -REMARK 192 D CA 57.090 62.947 38.312 -REMARK 192 D CB 39.810 62.947 38.312 -REMARK 192 D N 124.900 62.947 38.312 -REMARK 198 A HN 9.080 76.977 38.312 -REMARK 198 A C 175.800 76.977 38.312 -REMARK 198 A CA 51.190 76.977 38.312 -REMARK 198 A CB 20.310 76.977 38.312 -REMARK 198 A N 131.080 76.977 38.312 -REMARK 199 H HN 8.360 98.097 38.312 -REMARK 199 H CA 54.760 98.097 38.312 -REMARK 199 H CB 29.870 98.097 38.312 -REMARK 199 H N 121.640 98.097 38.312 -REMARK 205 V HN 9.030 78.973 38.312 -REMARK 205 V C 176.580 78.973 38.312 -REMARK 205 V CA 61.080 78.973 38.312 -REMARK 205 V CB 31.680 78.973 38.312 -REMARK 205 V N 127.810 78.973 38.312 -REMARK 206 Y HN 7.170 123.163 38.312 -REMARK 206 Y C 177.960 123.163 38.312 -REMARK 206 Y CA 56.770 123.163 38.312 -REMARK 206 Y CB 37.120 123.163 38.312 -REMARK 206 Y N 127.480 123.163 38.312 -REMARK 207 G HN 8.670 136.360 38.312 -REMARK 207 G C 174.330 136.360 38.312 -REMARK 207 G CA 46.010 136.360 38.312 -REMARK 207 G N 109.010 136.360 38.312 -REMARK 208 T HN 7.810 118.290 38.312 -REMARK 208 T C 173.170 118.290 38.312 -REMARK 208 T CA 61.370 118.290 38.312 -REMARK 208 T CB 69.900 118.290 38.312 -REMARK 208 T N 111.950 118.290 38.312 - -DATA SEQUENCE VLGKPQTDPT LEWFLSHCHI HKYPSKSTLI HQGEKAETLY YIVKGSVAVL -DATA SEQUENCE IKDEEGKEMI LSYLNQGDFI GELGLFEEGQ ERSAWVRAKT ACEVAEISYK -DATA SEQUENCE KFRQLIQVNP DILMRLSAQM ARRLQVTSEK VGNLAFLDVT GRIAQTLLNL -DATA SEQUENCE AKQPDAMTHP DGMQIKITRQ EIGQIVGCSR ETVGRILKML EDQNLISAHG -DATA SEQUENCE KTIVVYGTR - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 8 D HN 8.430 - 8 D CA 51.170 - 8 D CB 41.650 - 8 D N 123.730 - 9 P C 179.930 - 9 P CA 64.850 - 9 P CB 32.230 - 10 T HN 8.280 - 10 T C 176.260 - 10 T CA 66.570 - 10 T CB 68.040 - 10 T N 117.300 - 11 L HN 7.820 - 11 L C 178.640 - 11 L CA 57.360 - 11 L CB 41.700 - 11 L N 124.130 - 12 E HN 8.380 - 12 E C 179.440 - 12 E CA 59.660 - 12 E CB 29.400 - 12 E N 118.960 - 13 W HN 8.180 - 13 W C 179.270 - 13 W CA 59.490 - 13 W CB 29.900 - 13 W N 121.140 - 14 F HN 8.730 - 14 F C 177.550 - 14 F CA 59.950 - 14 F CB 38.870 - 14 F N 123.340 - 15 L HN 8.900 - 15 L C 179.820 - 15 L CA 57.700 - 15 L CB 40.880 - 15 L N 119.690 - 16 S HN 7.550 - 16 S C 174.590 - 16 S CA 60.630 - 16 S CB 62.810 - 16 S N 114.800 - 17 H HN 7.470 - 17 H C 174.380 - 17 H CA 56.700 - 17 H CB 30.880 - 17 H N 118.960 - 18 C HN 7.130 - 18 C C 173.940 - 18 C CA 58.510 - 18 C CB 30.750 - 18 C N 116.970 - 19 H HN 8.500 - 19 H C 174.740 - 19 H CA 54.380 - 19 H CB 30.620 - 19 H N 119.150 - 20 I HN 8.700 - 20 I C 175.300 - 20 I CA 60.200 - 20 I CB 37.430 - 20 I N 126.970 - 21 H HN 9.140 - 21 H C 173.230 - 21 H CA 53.800 - 21 H CB 32.860 - 21 H N 127.390 - 22 K HN 8.330 - 22 K C 175.680 - 22 K CA 55.340 - 22 K CB 33.450 - 22 K N 123.440 - 23 Y HN 8.850 - 23 Y CA 55.050 - 23 Y CB 40.500 - 23 Y N 122.910 - 24 P C 176.810 - 24 P CA 61.390 - 24 P CB 32.780 - 25 S HN 8.660 - 25 S C 174.750 - 25 S CA 60.020 - 25 S CB 63.170 - 25 S N 115.960 - 26 K HN 8.040 - 26 K C 175.780 - 26 K CA 59.130 - 26 K CB 30.040 - 26 K N 116.970 - 27 S HN 7.790 - 27 S C 173.810 - 27 S CA 59.160 - 27 S CB 64.620 - 27 S N 115.550 - 28 T HN 8.940 - 28 T C 173.610 - 28 T CA 63.500 - 28 T CB 68.800 - 28 T N 121.030 - 29 L HN 8.540 - 29 L C 176.000 - 29 L CA 57.610 - 29 L CB 43.350 - 29 L N 128.370 - 30 I HN 7.100 - 30 I C 174.350 - 30 I CA 60.280 - 30 I CB 43.060 - 30 I N 117.230 - 31 H HN 8.690 - 31 H C 173.350 - 31 H CA 54.210 - 31 H CB 30.360 - 31 H N 124.910 - 32 Q HN 8.020 - 32 Q C 176.400 - 32 Q CA 56.830 - 32 Q CB 27.300 - 32 Q N 119.990 - 33 G HN 8.770 - 33 G C 173.920 - 33 G CA 44.090 - 33 G N 114.410 - 34 E HN 7.200 - 34 E C 176.000 - 34 E CA 55.460 - 34 E CB 30.770 - 34 E N 119.420 - 35 K HN 8.570 - 35 K C 176.650 - 35 K CA 56.770 - 35 K CB 32.390 - 35 K N 122.480 - 36 A HN 8.580 - 36 A CA 52.450 - 36 A CB 19.430 - 36 A N 128.330 - 37 E C 176.040 - 37 E CA 56.310 - 37 E CB 29.520 - 38 T HN 8.160 - 38 T C 175.680 - 38 T CA 61.440 - 38 T CB 70.010 - 38 T N 116.350 - 39 L HN 9.500 - 39 L CA 54.460 - 39 L CB 46.350 - 39 L N 126.970 - 43 V C 176.840 - 43 V CA 64.550 - 43 V CB 32.570 - 44 K HN 8.030 - 44 K C 174.670 - 44 K CA 56.100 - 44 K CB 37.320 - 44 K N 117.840 - 45 G HN 8.610 - 45 G C 171.360 - 45 G CA 43.370 - 45 G N 112.580 - 46 S HN 7.090 - 46 S C 174.110 - 46 S CA 56.680 - 46 S CB 66.380 - 46 S N 110.010 - 47 V HN 8.910 - 47 V C 172.900 - 47 V CA 58.790 - 47 V CB 35.010 - 47 V N 116.260 - 48 A HN 9.180 - 48 A C 174.890 - 48 A CA 50.120 - 48 A CB 22.230 - 48 A N 123.730 - 49 V HN 8.530 - 49 V C 175.680 - 49 V CA 61.660 - 49 V CB 32.180 - 49 V N 123.750 - 50 L HN 8.870 - 50 L C 173.560 - 50 L CA 52.860 - 50 L CB 45.320 - 50 L N 126.420 - 51 I HN 8.480 - 51 I C 174.740 - 51 I CA 59.630 - 51 I CB 41.690 - 51 I N 121.330 - 52 K HN 8.210 - 52 K C 176.710 - 52 K CA 54.600 - 52 K CB 35.550 - 52 K N 120.520 - 53 D HN 8.560 - 53 D C 178.220 - 53 D CA 52.040 - 53 D CB 41.510 - 53 D N 123.530 - 54 E HN 8.890 - 54 E C 177.670 - 54 E CA 58.680 - 54 E CB 28.990 - 54 E N 118.040 - 55 E HN 8.180 - 55 E C 176.710 - 55 E CA 55.610 - 55 E CB 30.050 - 55 E N 118.820 - 56 G HN 8.160 - 56 G C 174.160 - 56 G CA 44.500 - 56 G N 109.050 - 57 K HN 8.480 - 57 K C 176.470 - 57 K CA 55.620 - 57 K CB 32.240 - 57 K N 123.420 - 58 E HN 8.420 - 58 E C 176.300 - 58 E CA 55.940 - 58 E CB 31.210 - 58 E N 122.010 - 59 M HN 8.970 - 59 M C 174.110 - 59 M CA 54.370 - 59 M CB 35.100 - 59 M N 124.090 - 60 I HN 8.390 - 60 I C 176.070 - 60 I CA 61.120 - 60 I CB 37.910 - 60 I N 125.090 - 61 L HN 9.350 - 61 L C 172.690 - 61 L CA 55.800 - 61 L CB 43.170 - 61 L N 128.600 - 62 S HN 7.400 - 62 S C 171.490 - 62 S CA 57.170 - 62 S CB 65.570 - 62 S N 110.070 - 63 Y HN 8.240 - 63 Y C 175.530 - 63 Y CA 56.740 - 63 Y CB 40.460 - 63 Y N 119.130 - 64 L HN 8.550 - 64 L C 175.420 - 64 L CA 53.390 - 64 L CB 44.360 - 64 L N 121.960 - 65 N HN 9.640 - 65 N C 173.350 - 65 N CA 51.690 - 65 N CB 43.720 - 65 N N 121.720 - 66 Q HN 7.630 - 66 Q C 176.150 - 66 Q CA 56.740 - 66 Q CB 28.290 - 66 Q N 117.930 - 67 G HN 8.780 - 67 G C 173.350 - 67 G CA 43.100 - 67 G N 114.880 - 68 D HN 8.020 - 68 D C 180.000 - 68 D CA 53.630 - 68 D CB 42.300 - 68 D N 120.060 - 69 F HN 8.010 - 69 F C 175.800 - 69 F CA 56.680 - 69 F CB 40.990 - 69 F N 120.450 - 70 I HN 8.980 - 70 I C 176.400 - 70 I CA 60.670 - 70 I CB 41.290 - 70 I N 117.180 - 71 G HN 8.800 - 71 G C 176.820 - 71 G CA 44.990 - 71 G N 112.310 - 72 E HN 11.030 - 72 E C 176.730 - 72 E CA 59.310 - 72 E CB 29.230 - 72 E N 125.010 - 73 L HN 8.220 - 73 L C 179.690 - 73 L CA 58.060 - 73 L CB 40.240 - 73 L N 118.550 - 74 G HN 7.540 - 74 G C 173.790 - 74 G CA 45.350 - 74 G N 105.140 - 75 L HN 6.580 - 75 L C 176.540 - 75 L CA 55.740 - 75 L CB 41.740 - 75 L N 119.940 - 76 F HN 6.820 - 76 F C 175.010 - 76 F CA 57.760 - 76 F CB 40.020 - 76 F N 113.720 - 77 E HN 7.450 - 77 E C 174.440 - 77 E CA 55.020 - 77 E CB 30.730 - 77 E N 120.380 - 78 E HN 8.280 - 78 E C 177.960 - 78 E CA 56.930 - 78 E CB 30.190 - 78 E N 123.060 - 79 G HN 8.740 - 79 G C 174.740 - 79 G CA 45.140 - 79 G N 111.670 - 80 Q HN 8.220 - 80 Q C 175.650 - 80 Q CA 55.570 - 80 Q CB 29.680 - 80 Q N 120.080 - 81 E HN 8.450 - 81 E C 177.220 - 81 E CA 55.140 - 81 E CB 31.210 - 81 E N 122.160 - 82 R HN 8.860 - 82 R C 178.290 - 82 R CA 54.940 - 82 R CB 30.080 - 82 R N 120.610 - 83 S HN 8.940 - 83 S C 173.300 - 83 S CA 59.000 - 83 S CB 64.310 - 83 S N 120.680 - 84 A HN 7.510 - 84 A C 175.970 - 84 A CA 51.270 - 84 A CB 22.080 - 84 A N 123.650 - 85 W HN 8.770 - 85 W C 175.710 - 85 W CA 56.830 - 85 W CB 31.160 - 85 W N 118.960 - 86 V HN 8.450 - 86 V C 175.050 - 86 V CA 61.140 - 86 V CB 34.120 - 86 V N 119.510 - 87 R HN 9.110 - 87 R C 174.700 - 87 R CA 53.560 - 87 R CB 35.040 - 87 R N 128.930 - 88 A HN 8.890 - 88 A C 177.840 - 88 A CA 53.410 - 88 A CB 18.970 - 88 A N 128.690 - 89 K HN 9.190 - 89 K C 176.760 - 89 K CA 57.200 - 89 K CB 33.170 - 89 K N 129.500 - 90 T HN 7.450 - 90 T C 173.780 - 90 T CA 59.120 - 90 T CB 72.290 - 90 T N 110.120 - 91 A HN 8.310 - 91 A C 180.100 - 91 A CA 53.720 - 91 A CB 17.710 - 91 A N 122.010 - 92 C HN 9.210 - 92 C C 173.870 - 92 C CA 57.030 - 92 C CB 32.100 - 92 C N 121.050 - 93 E HN 8.980 - 93 E C 175.340 - 93 E CA 55.480 - 93 E CB 32.160 - 93 E N 124.880 - 94 V HN 9.290 - 94 V C 173.430 - 94 V CA 60.380 - 94 V CB 36.060 - 94 V N 123.830 - 95 A HN 9.860 - 95 A C 175.890 - 95 A CA 50.340 - 95 A CB 21.440 - 95 A N 131.310 - 96 E HN 8.960 - 96 E C 174.990 - 96 E CA 54.460 - 96 E CB 33.380 - 96 E N 121.810 - 97 I HN 8.660 - 97 I C 172.200 - 97 I CA 59.410 - 97 I CB 40.840 - 97 I N 123.250 - 98 S HN 8.720 - 98 S C 175.790 - 98 S CA 57.710 - 98 S CB 64.050 - 98 S N 124.110 - 99 Y HN 8.190 - 99 Y C 178.540 - 99 Y CA 57.920 - 99 Y CB 36.280 - 99 Y N 122.190 - 100 K HN 8.160 - 100 K C 178.920 - 100 K CA 59.770 - 100 K CB 32.740 - 100 K N 117.040 - 101 K HN 8.020 - 101 K C 179.310 - 101 K CA 58.130 - 101 K CB 31.950 - 101 K N 120.560 - 102 F HN 8.950 - 102 F C 176.910 - 102 F CA 62.530 - 102 F CB 39.360 - 102 F N 121.810 - 103 R HN 8.430 - 103 R C 178.700 - 103 R CA 59.680 - 103 R CB 30.040 - 103 R N 115.410 - 104 Q HN 7.230 - 104 Q C 179.080 - 104 Q CA 58.230 - 104 Q CB 28.180 - 104 Q N 117.830 - 105 L HN 7.920 - 105 L C 179.560 - 105 L CA 57.600 - 105 L CB 40.610 - 105 L N 120.120 - 106 I HN 7.610 - 106 I C 175.200 - 106 I CA 64.410 - 106 I CB 38.200 - 106 I N 116.340 - 107 Q HN 6.700 - 107 Q C 177.660 - 107 Q CA 56.940 - 107 Q CB 28.290 - 107 Q N 112.160 - 108 V HN 7.210 - 108 V C 176.610 - 108 V CA 63.910 - 108 V CB 32.670 - 108 V N 117.130 - 109 N HN 7.790 - 109 N CA 49.980 - 109 N CB 38.430 - 109 N N 114.140 - 110 P C 177.690 - 110 P CA 63.840 - 110 P CB 33.100 - 111 D HN 8.060 - 111 D C 179.250 - 111 D CA 57.020 - 111 D CB 40.740 - 111 D N 120.120 - 112 I HN 7.690 - 112 I C 176.280 - 112 I CA 60.930 - 112 I CB 38.410 - 112 I N 115.730 - 113 L HN 7.060 - 113 L C 179.070 - 113 L CA 56.200 - 113 L CB 45.140 - 113 L N 123.490 - 114 M HN 7.900 - 114 M C 178.230 - 114 M CA 58.230 - 114 M CB 30.760 - 114 M N 121.990 - 115 R HN 7.810 - 115 R C 179.040 - 115 R CA 58.080 - 115 R CB 29.390 - 115 R N 118.010 - 116 L HN 7.290 - 116 L C 178.790 - 116 L CA 58.120 - 116 L CB 42.090 - 116 L N 121.530 - 117 S HN 8.740 - 117 S C 176.640 - 117 S CA 62.290 - 117 S N 116.820 - 118 A HN 8.170 - 118 A C 179.950 - 118 A CA 54.890 - 118 A CB 18.250 - 118 A N 124.390 - 119 Q HN 7.300 - 119 Q C 178.860 - 119 Q CA 58.740 - 119 Q CB 27.450 - 119 Q N 117.510 - 120 M HN 7.430 - 120 M C 177.400 - 120 M CA 59.990 - 120 M CB 34.000 - 120 M N 119.370 - 121 A HN 8.190 - 121 A C 179.670 - 121 A CA 54.840 - 121 A CB 18.550 - 121 A N 121.130 - 122 R HN 7.760 - 122 R C 179.090 - 122 R CA 59.040 - 122 R CB 29.860 - 122 R N 117.840 - 123 R HN 7.650 - 123 R C 179.290 - 123 R CA 58.610 - 123 R CB 30.440 - 123 R N 119.090 - 124 L HN 8.260 - 124 L C 178.920 - 124 L CA 56.580 - 124 L CB 42.480 - 124 L N 121.580 - 125 Q HN 8.030 - 125 Q C 177.840 - 125 Q CA 58.130 - 125 Q CB 28.610 - 125 Q N 120.360 - 126 V HN 7.670 - 126 V C 176.690 - 126 V CA 64.120 - 126 V CB 32.210 - 126 V N 117.070 - 129 E HN 7.960 - 129 E C 176.200 - 129 E CA 56.770 - 129 E CB 29.690 - 129 E N 121.470 - 130 K HN 7.770 - 130 K C 176.030 - 130 K CA 55.740 - 130 K CB 33.000 - 130 K N 119.520 - 131 V HN 7.590 - 131 V C 175.580 - 131 V CA 62.420 - 131 V CB 32.790 - 131 V N 120.390 - 132 G HN 7.930 - 132 G CA 44.570 - 132 G N 110.300 - 133 N HN 7.630 - 133 N C 175.190 - 133 N CA 51.760 - 133 N CB 38.940 - 133 N N 116.430 - 134 L HN 9.050 - 134 L C 178.570 - 134 L CA 58.520 - 134 L CB 41.560 - 134 L N 119.150 - 135 A HN 8.190 - 135 A C 180.110 - 135 A CA 54.840 - 135 A CB 17.880 - 135 A N 121.300 - 136 F HN 8.160 - 136 F C 175.820 - 136 F CA 60.560 - 136 F CB 41.250 - 136 F N 121.210 - 137 L HN 8.210 - 137 L CA 55.120 - 137 L CB 41.150 - 137 L N 122.320 - 138 D C 177.410 - 138 D CA 56.690 - 138 D CB 40.730 - 139 V HN 7.720 - 139 V C 177.570 - 139 V CA 67.160 - 139 V CB 31.380 - 139 V N 118.880 - 140 T HN 8.150 - 140 T C 176.140 - 140 T CA 67.940 - 140 T CB 64.460 - 140 T N 117.810 - 141 G HN 8.170 - 141 G CA 47.570 - 141 G N 109.590 - 142 R HN 8.310 - 142 R C 177.660 - 142 R CA 59.530 - 142 R CB 30.340 - 142 R N 121.160 - 143 I HN 8.420 - 143 I C 177.400 - 143 I CA 66.630 - 143 I CB 37.040 - 143 I N 123.940 - 144 A HN 8.620 - 144 A C 178.480 - 144 A CA 56.170 - 144 A CB 18.850 - 144 A N 124.110 - 145 Q HN 8.820 - 145 Q C 178.250 - 145 Q CA 58.980 - 145 Q CB 29.230 - 145 Q N 116.180 - 146 T HN 7.850 - 146 T C 179.960 - 146 T CA 67.100 - 146 T CB 68.390 - 146 T N 117.330 - 147 L HN 8.280 - 147 L C 178.250 - 147 L CA 58.150 - 147 L CB 41.180 - 147 L N 120.760 - 148 L HN 7.900 - 148 L C 179.560 - 148 L CA 57.710 - 148 L CB 42.010 - 148 L N 117.310 - 149 N HN 8.280 - 149 N C 178.390 - 149 N CA 55.780 - 149 N CB 38.310 - 149 N N 117.400 - 162 G HN 7.910 - 162 G CA 46.190 - 162 G N 109.330 - 164 Q HN 9.800 - 164 Q C 174.640 - 164 Q CA 54.070 - 164 Q CB 32.070 - 164 Q N 123.660 - 165 I HN 9.210 - 165 I C 174.350 - 165 I CA 59.040 - 165 I CB 41.560 - 165 I N 122.030 - 167 I HN 8.050 - 167 I C 172.020 - 167 I CA 59.840 - 167 I CB 39.590 - 167 I N 124.610 - 168 T HN 7.890 - 168 T C 176.240 - 168 T CA 59.850 - 168 T CB 72.130 - 168 T N 114.400 - 169 R HN 8.910 - 169 R C 178.760 - 169 R CA 59.760 - 169 R CB 29.990 - 169 R N 120.630 - 170 Q HN 8.640 - 170 Q C 178.420 - 170 Q CA 58.640 - 170 Q CB 28.120 - 170 Q N 118.790 - 171 E HN 7.740 - 171 E C 179.590 - 171 E CA 59.150 - 171 E CB 29.960 - 171 E N 120.580 - 172 I HN 7.980 - 172 I C 177.700 - 172 I CA 65.950 - 172 I CB 37.640 - 172 I N 118.490 - 173 G HN 8.240 - 173 G C 176.340 - 173 G CA 47.090 - 173 G N 107.080 - 174 Q HN 7.870 - 174 Q C 180.130 - 174 Q CA 58.100 - 174 Q CB 28.460 - 174 Q N 121.010 - 175 I HN 7.870 - 175 I C 178.520 - 175 I CA 64.960 - 175 I CB 39.240 - 175 I N 120.770 - 176 V HN 8.120 - 176 V C 176.320 - 176 V CA 62.260 - 176 V CB 32.550 - 176 V N 112.050 - 177 G HN 8.110 - 177 G C 176.250 - 177 G CA 45.760 - 177 G N 111.770 - 178 C HN 8.430 - 178 C C 172.460 - 178 C CA 55.700 - 178 C CB 31.850 - 178 C N 116.870 - 179 S HN 8.720 - 179 S CA 57.250 - 179 S CB 65.320 - 179 S N 116.210 - 182 T C 175.970 - 183 V HN 7.950 - 183 V C 178.100 - 183 V CA 66.940 - 183 V CB 31.450 - 183 V N 120.000 - 184 G HN 8.240 - 184 G C 176.080 - 184 G CA 46.650 - 184 G N 105.040 - 185 R HN 7.850 - 185 R C 179.290 - 185 R CA 59.440 - 185 R CB 30.480 - 185 R N 122.370 - 186 I HN 8.100 - 186 I C 178.000 - 186 I CA 65.260 - 186 I CB 37.770 - 186 I N 121.640 - 187 L HN 9.120 - 187 L C 179.530 - 187 L CA 58.150 - 187 L CB 40.440 - 187 L N 119.540 - 188 K HN 7.720 - 188 K C 178.050 - 188 K CA 58.850 - 188 K CB 31.720 - 188 K N 119.210 - 189 M HN 7.580 - 189 M C 178.700 - 189 M CA 59.170 - 189 M CB 32.560 - 189 M N 120.340 - 190 L HN 8.500 - 190 L C 179.400 - 190 L CA 57.600 - 190 L CB 41.400 - 190 L N 118.370 - 191 E HN 8.400 - 191 E C 181.340 - 191 E CA 58.830 - 191 E CB 29.950 - 191 E N 123.040 - 193 Q HN 7.640 - 193 Q C 174.970 - 193 Q CA 55.410 - 193 Q CB 29.030 - 193 Q N 116.570 - 194 N HN 8.470 - 194 N C 174.290 - 194 N CA 54.270 - 194 N CB 37.320 - 194 N N 115.450 - 195 L HN 8.150 - 195 L C 177.850 - 195 L CA 55.730 - 195 L CB 44.040 - 195 L N 113.280 - 196 I HN 7.050 - 196 I C 174.590 - 196 I CA 57.740 - 196 I CB 43.300 - 196 I N 108.880 - 197 S HN 8.270 - 197 S C 173.450 - 197 S CA 57.490 - 197 S CB 65.050 - 197 S N 113.180 - 201 K C 175.090 - 201 K CA 56.280 - 201 K CB 32.930 - 202 T HN 7.690 - 202 T C 173.810 - 202 T CA 60.380 - 202 T CB 71.500 - 202 T N 110.930 - 203 I HN 8.830 - 203 I C 174.710 - 203 I CA 60.150 - 203 I CB 41.680 - 203 I N 124.190 - 204 V HN 8.900 - 204 V C 175.080 - 204 V CA 61.120 - 204 V CB 32.330 - 204 V N 127.400 - 209 R HN 7.860 - 209 R CA 57.250 - 209 R CB 31.730 - 209 R N 127.620 - -S2 -8 0.847106441422 D -9 0.853595000222 P -10 0.879639912269 T -11 0.88476704249 L -12 0.893435111925 E -13 0.888607478695 W -14 0.882935161516 F -15 0.871475315687 L -16 0.838973309075 S -17 0.808204675029 H -18 0.784165361481 C -19 0.791853914216 H -20 0.793068813187 I -21 0.784703887015 H -22 0.748338548711 K -23 0.74100751446 Y -24 0.760907815151 P -25 0.795077545688 S -26 0.823161302466 K -27 0.818566294713 S -28 0.838219425489 T -29 0.841052630711 L -30 0.845312034659 I -31 0.79834367015 H -32 0.756080741559 Q -33 0.697169439551 G -34 0.612100611403 E -35 0.48023317615 K -36 0.433277568243 A -37 0.485326173765 E -38 0.645995889432 T -39 0.809178998333 L -43 0.865066261939 V -44 0.879663434694 K -45 0.896305290963 G -46 0.908186568253 S -47 0.912069091705 V -48 0.906816254454 A -49 0.891399299171 V -50 0.886386104676 L -51 0.87410531006 I -52 0.8697864738 K -53 0.846612128587 D -54 0.793441002552 E -55 0.68552198389 E -56 0.60261920102 G -57 0.610778852437 K -58 0.663773103987 E -59 0.769322061606 M -60 0.804545512726 I -61 0.858919113451 L -62 0.864906491903 S -63 0.870590310253 Y -64 0.868456062294 L -65 0.869576193836 N -66 0.868980680947 Q -67 0.871569524591 G -68 0.871120743734 D -69 0.848809304111 F -70 0.848838938551 I -71 0.858410780317 G -72 0.882849458982 E -73 0.861896174661 L -74 0.81948049696 G -75 0.801358399437 L -76 0.796067335115 F -77 0.784298170695 E -78 0.700573713184 E -79 0.637404126319 G -80 0.635745469054 Q -81 0.69261001355 E -82 0.772505326136 R -83 0.793051829992 S -84 0.812186888667 A -85 0.82334118122 W -86 0.842576389873 V -87 0.842156317856 R -88 0.816530065405 A -89 0.812907423544 K -90 0.826689691201 T -91 0.842610280959 A -92 0.855527953988 C -93 0.862832532261 E -94 0.890428260867 V -95 0.901155314166 A -96 0.895871289737 E -97 0.880014990575 I -98 0.862596288133 S -99 0.863837571698 Y -100 0.87541551109 K -101 0.890768974052 K -102 0.90140015931 F -103 0.904174273965 R -104 0.903599261898 Q -105 0.896967250703 L -106 0.888073136772 I -107 0.877581115846 Q -108 0.844161675924 V -109 0.842532392691 N -110 0.838623762356 P -111 0.869039530431 D -112 0.858680306771 I -113 0.869792979708 L -114 0.872241399628 M -115 0.890242751259 R -116 0.890548355538 L -117 0.893895012126 S -118 0.897629255883 A -119 0.904182568628 Q -120 0.904378344875 M -121 0.90006162805 A -122 0.889508679858 R -123 0.874388049356 R -124 0.840989509283 L -125 0.809691818135 Q -126 0.756721916775 V -129 0.652437700579 E -130 0.665424709852 K -131 0.682262054227 V -132 0.731467508656 G -133 0.788386110483 N -134 0.84806562433 L -135 0.851415122504 A -136 0.846221581919 F -137 0.848309403291 L -138 0.882336092265 D -139 0.903754891061 V -140 0.911343193974 T -141 0.897980175601 G -142 0.890219614184 R -143 0.888877005799 I -144 0.900205640799 A -145 0.910027224223 Q -146 0.917477712898 T -147 0.904026359021 L -148 0.897066242155 L -149 0.891083892775 N -162 0.824239606331 G -164 0.885789895669 Q -165 0.901020810456 I -167 0.900531948812 I -168 0.89545610963 T -169 0.898354138604 R -170 0.90036001677 Q -171 0.902587738976 E -172 0.898995470474 I -173 0.895961224851 G -174 0.885932746526 Q -175 0.86413697948 I -176 0.84696644854 V -177 0.846579427234 G -178 0.85936914303 C -179 0.859788152393 S -182 0.875205863668 T -183 0.882782360021 V -184 0.882779047804 G -185 0.890525702057 R -186 0.89483429656 I -187 0.901519103388 L -188 0.895905481685 K -189 0.89982384602 M -190 0.898867131494 L -191 0.898058189336 E -193 0.822021489289 Q -194 0.81903481256 N -195 0.833021912718 L -196 0.877065146181 I -197 0.837413627347 S -201 0.791434319326 K -202 0.813767660151 T -203 0.823291645446 I -204 0.811243020512 V -209 0.749209476379 R - -pH -6.00 diff --git a/train_model/shifts/4397.tab b/train_model/shifts/4397.tab deleted file mode 100644 index 379eb1f..0000000 --- a/train_model/shifts/4397.tab +++ /dev/null @@ -1,490 +0,0 @@ -REMARK 6 V HN 8.150 89.007 46.491 -REMARK 6 V HA 4.170 89.007 46.491 -REMARK 6 V N 119.580 89.007 46.491 -REMARK 6 V CA 62.080 89.007 46.491 -REMARK 6 V CB 32.940 89.007 46.491 -REMARK 14 S HN 9.320 83.730 46.491 -REMARK 14 S HA 4.380 83.730 46.491 -REMARK 14 S N 120.660 83.730 46.491 -REMARK 14 S CA 59.210 83.730 46.491 -REMARK 14 S CB 63.720 83.730 46.491 -REMARK 15 K HN 8.100 80.497 46.491 -REMARK 15 K HA 4.480 80.497 46.491 -REMARK 15 K N 122.550 80.497 46.491 -REMARK 15 K CA 55.630 80.497 46.491 -REMARK 15 K CB 34.190 80.497 46.491 -REMARK 15 K CG 24.570 80.497 46.491 -REMARK 16 M HN 8.820 77.557 46.491 -REMARK 16 M HA 4.820 77.557 46.491 -REMARK 16 M N 123.670 77.557 46.491 -REMARK 16 M CA 53.200 77.557 46.491 -REMARK 16 M CB 33.250 77.557 46.491 -REMARK 16 M CG 33.640 77.557 46.491 -REMARK 17 T HN 9.070 78.077 46.491 -REMARK 17 T HA 4.470 78.077 46.491 -REMARK 17 T N 118.070 78.077 46.491 -REMARK 17 T CA 62.110 78.077 46.491 -REMARK 17 T CB 69.410 78.077 46.491 -REMARK 18 S HN 7.790 79.737 46.491 -REMARK 18 S HA 4.540 79.737 46.491 -REMARK 18 S N 120.260 79.737 46.491 -REMARK 18 S CA 58.320 79.737 46.491 -REMARK 18 S CB 63.820 79.737 46.491 -REMARK 69 Q HN 7.900 88.433 46.491 -REMARK 69 Q HA 4.090 88.433 46.491 -REMARK 69 Q N 119.200 88.433 46.491 -REMARK 69 Q CA 57.570 88.433 46.491 -REMARK 69 Q CB 29.060 88.433 46.491 -REMARK 69 Q CG 33.920 88.433 46.491 - -DATA SEQUENCE MQHHGVTKcN ITcSKMTSKI PVALLIHYQQ NQAScGKRAI ILETRQHRLF -DATA SEQUENCE cADPKEQWVK DAMQHLDRQA AALTRNG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M CA 54.940 - 1 M CB 32.820 - 1 M CG 30.630 - 2 Q HN 8.760 - 2 Q HA 4.290 - 2 Q N 123.210 - 2 Q CA 55.710 - 2 Q CB 29.670 - 2 Q CG 33.570 - 3 H HN 8.700 - 3 H HA 4.600 - 3 H N 120.640 - 3 H CA 55.370 - 3 H CB 29.390 - 4 H HN 8.620 - 4 H HA 4.680 - 4 H N 120.670 - 4 H CA 55.280 - 4 H CB 29.470 - 5 G HN 8.510 - 5 G HA2 3.980 - 5 G HA3 3.910 - 5 G N 110.790 - 5 G CA 45.000 - 7 T HN 8.340 - 7 T HA 4.270 - 7 T N 119.940 - 7 T CA 61.880 - 7 T CB 69.840 - 8 K HN 8.400 - 8 K HA 4.250 - 8 K N 125.090 - 8 K CA 55.970 - 8 K CB 33.140 - 8 K CG 24.560 - 9 c HN 8.480 - 9 c HA 4.600 - 9 c N 121.650 - 9 c CA 55.370 - 9 c CB 41.120 - 10 N HN 9.150 - 10 N HA 4.450 - 10 N N 124.750 - 10 N CA 55.100 - 10 N CB 38.110 - 11 I HN 7.690 - 11 I HA 4.230 - 11 I N 117.160 - 11 I CA 60.290 - 11 I CB 40.630 - 12 T HN 8.200 - 12 T HA 4.490 - 12 T N 120.250 - 12 T CA 61.120 - 12 T CB 69.600 - 13 c HN 8.200 - 13 c HA 5.060 - 13 c N 122.840 - 13 c CA 53.110 - 13 c CB 39.860 - 19 K HN 7.510 - 19 K N 117.990 - 19 K CA 57.870 - 19 K CB 32.520 - 19 K CG 23.810 - 20 I HN 5.330 - 20 I HA 4.140 - 20 I N 128.060 - 20 I CA 57.260 - 20 I CB 42.580 - 21 P HA 4.120 - 21 P CA 62.970 - 21 P CB 32.260 - 21 P CG 27.580 - 22 V HN 8.040 - 22 V HA 3.680 - 22 V N 123.090 - 22 V CA 65.290 - 22 V CB 31.530 - 23 A HN 8.430 - 23 A HA 4.170 - 23 A N 121.580 - 23 A CA 54.050 - 23 A CB 18.550 - 24 L HN 7.740 - 24 L HA 4.250 - 24 L N 115.010 - 24 L CA 54.800 - 24 L CB 42.750 - 24 L CG 27.450 - 25 L HN 7.700 - 25 L HA 4.680 - 25 L N 118.190 - 25 L CA 54.460 - 25 L CB 44.530 - 25 L CG 25.970 - 26 I HN 8.820 - 26 I HA 4.680 - 26 I N 110.120 - 26 I CA 60.830 - 26 I CB 41.190 - 27 H HN 7.670 - 27 H HA 5.000 - 27 H N 118.050 - 27 H CA 55.700 - 27 H CB 32.490 - 28 Y HN 7.850 - 28 Y HA 5.900 - 28 Y N 118.890 - 28 Y CA 56.070 - 28 Y CB 42.200 - 29 Q HN 8.700 - 29 Q HA 4.480 - 29 Q N 115.630 - 29 Q CA 54.530 - 29 Q CB 32.910 - 29 Q CG 33.040 - 30 Q HN 9.090 - 30 Q HA 4.510 - 30 Q N 122.200 - 30 Q CA 56.680 - 30 Q CB 29.220 - 30 Q CG 33.490 - 31 N HN 8.690 - 31 N HA 4.730 - 31 N N 121.580 - 31 N CA 52.850 - 31 N CB 38.960 - 32 Q HN 7.980 - 32 Q HA 4.240 - 32 Q N 123.660 - 32 Q CA 56.040 - 32 Q CB 30.340 - 32 Q CG 34.330 - 33 A HN 8.760 - 33 A HA 4.100 - 33 A N 125.720 - 33 A CA 54.340 - 33 A CB 18.510 - 34 S HN 8.060 - 34 S HA 4.350 - 34 S N 110.050 - 34 S CA 59.220 - 34 S CB 62.770 - 35 c HN 7.630 - 35 c HA 5.030 - 35 c N 119.740 - 35 c CA 53.340 - 35 c CB 39.050 - 36 G HN 8.340 - 36 G HA2 4.280 - 36 G HA3 3.660 - 36 G N 112.130 - 36 G CA 45.010 - 37 K HN 8.030 - 37 K HA 4.050 - 37 K N 122.430 - 37 K CA 56.300 - 37 K CB 33.680 - 37 K CG 25.190 - 38 R HN 8.310 - 38 R HA 4.180 - 38 R N 122.600 - 38 R CA 57.020 - 38 R CB 29.520 - 38 R CG 27.030 - 39 A HN 7.820 - 39 A HA 4.640 - 39 A N 123.770 - 39 A CA 51.440 - 39 A CB 23.430 - 40 I HN 9.040 - 40 I HA 4.490 - 40 I N 119.420 - 40 I CA 57.760 - 40 I CB 37.910 - 41 I HN 9.350 - 41 I HA 4.920 - 41 I N 126.180 - 41 I CA 58.680 - 41 I CB 36.750 - 42 L HN 9.410 - 42 L HA 4.980 - 42 L N 128.330 - 42 L CA 53.190 - 42 L CB 44.650 - 42 L CG 26.300 - 43 E HN 8.550 - 43 E HA 5.630 - 43 E N 121.800 - 43 E CA 53.650 - 43 E CB 33.220 - 43 E CG 36.020 - 44 T HN 8.950 - 44 T HA 5.450 - 44 T N 116.310 - 44 T CA 60.170 - 44 T CB 72.380 - 45 R HN 8.650 - 45 R HA 3.770 - 45 R N 119.040 - 45 R CA 58.810 - 45 R CB 30.100 - 45 R CG 27.970 - 46 Q HN 7.400 - 46 Q HA 4.270 - 46 Q N 114.520 - 46 Q CA 55.860 - 46 Q CB 27.990 - 46 Q CG 34.580 - 47 H HN 8.400 - 47 H HA 4.400 - 47 H N 112.840 - 47 H CA 56.840 - 47 H CB 24.650 - 48 R HN 7.070 - 48 R HA 4.410 - 48 R N 117.720 - 48 R CA 55.070 - 48 R CB 31.440 - 48 R CG 27.550 - 49 L HN 7.850 - 49 L HA 5.460 - 49 L N 120.470 - 49 L CA 53.160 - 49 L CB 44.110 - 49 L CG 26.870 - 50 F HN 8.980 - 50 F HA 4.690 - 50 F N 117.680 - 50 F CA 56.870 - 50 F CB 44.390 - 51 c HN 9.220 - 51 c HA 5.110 - 51 c N 120.650 - 51 c CA 57.170 - 51 c CB 45.770 - 52 A HN 9.810 - 52 A HA 4.850 - 52 A N 127.410 - 52 A CA 50.350 - 52 A CB 24.300 - 53 D HN 8.680 - 53 D HA 4.760 - 53 D N 122.930 - 53 D CA 51.070 - 53 D CB 42.700 - 54 P HA 3.910 - 54 P CA 63.650 - 54 P CB 31.990 - 54 P CG 26.600 - 55 K HN 8.200 - 55 K HA 3.990 - 55 K N 115.310 - 55 K CA 57.070 - 55 K CB 32.280 - 55 K CG 25.020 - 56 E HN 7.560 - 56 E HA 4.150 - 56 E N 119.240 - 56 E CA 56.240 - 56 E CB 30.400 - 56 E CG 37.100 - 57 Q HN 9.020 - 57 Q HA 3.610 - 57 Q N 126.110 - 57 Q CA 59.090 - 57 Q CB 27.780 - 57 Q CG 33.150 - 58 W HN 8.960 - 58 W HA 4.450 - 58 W N 115.750 - 58 W CA 59.530 - 58 W CB 26.450 - 59 V HN 6.180 - 59 V HA 2.560 - 59 V N 125.630 - 59 V CA 65.600 - 59 V CB 30.770 - 60 K HN 7.300 - 60 K HA 3.790 - 60 K N 120.900 - 60 K CA 60.140 - 60 K CB 31.990 - 60 K CG 25.140 - 61 D HN 8.700 - 61 D HA 4.300 - 61 D N 119.280 - 61 D CA 57.150 - 61 D CB 40.190 - 62 A HN 8.070 - 62 A HA 4.010 - 62 A N 124.990 - 62 A CA 55.570 - 62 A CB 17.210 - 63 M HN 8.240 - 63 M HA 3.360 - 63 M N 116.830 - 63 M CA 59.830 - 63 M CB 33.820 - 63 M CG 29.710 - 64 Q HN 7.710 - 64 Q HA 4.060 - 64 Q N 116.690 - 64 Q CA 59.200 - 64 Q CB 28.580 - 64 Q CG 34.170 - 65 H HN 8.130 - 65 H HA 4.190 - 65 H N 117.950 - 65 H CA 59.700 - 65 H CB 29.080 - 66 L HN 8.530 - 66 L HA 4.030 - 66 L N 120.720 - 66 L CA 58.060 - 66 L CB 41.220 - 66 L CG 27.860 - 67 D HN 8.920 - 67 D HA 4.530 - 67 D N 122.120 - 67 D CA 57.200 - 67 D CB 39.810 - 68 R HN 7.920 - 68 R HA 4.120 - 68 R N 120.260 - 68 R CA 58.620 - 68 R CB 29.980 - 68 R CG 27.590 - 70 A HN 7.940 - 70 A HA 4.220 - 70 A N 122.170 - 70 A CA 53.940 - 70 A CB 18.510 - 71 A HN 7.870 - 71 A HA 4.210 - 71 A N 120.990 - 71 A CA 53.360 - 71 A CB 18.600 - 72 A HN 7.790 - 72 A HA 4.220 - 72 A N 121.010 - 72 A CA 53.200 - 72 A CB 18.650 - 73 L HN 7.850 - 73 L HA 4.310 - 73 L N 119.260 - 73 L CA 55.660 - 73 L CB 42.270 - 73 L CG 26.870 - 74 T HN 7.870 - 74 T HA 4.300 - 74 T N 113.380 - 74 T CA 62.000 - 74 T CB 69.780 - 75 R HN 8.170 - 75 R HA 4.320 - 75 R N 122.870 - 75 R CA 56.230 - 75 R CB 30.720 - 75 R CG 26.960 - 76 N HN 8.440 - 76 N HA 4.730 - 76 N N 120.170 - 76 N CA 53.260 - 76 N CB 39.210 - 77 G HN 7.940 - 77 G HA2 3.720 - 77 G N 115.410 - 77 G CA 46.210 - -S2 -1 0.2181194494 M -2 0.241202910705 Q -3 0.282184218714 H -4 0.309056112221 H -5 0.341938668989 G -7 0.50569530818 T -8 0.643326186967 K -9 0.815909188108 C -10 0.807133564755 N -11 0.821564640156 I -12 0.843875270619 T -13 0.917601839315 C -19 0.820727804225 K -20 0.849567178302 I -21 0.84244075402 P -22 0.827567414314 V -23 0.801205182538 A -24 0.807338513245 L -25 0.828627019752 L -26 0.869974255839 I -27 0.889781439985 H -28 0.895898656063 Y -29 0.820278509742 Q -30 0.66636809592 Q -31 0.589960734726 N -32 0.583906493876 Q -33 0.70069160578 A -34 0.805472393994 S -35 0.880877931438 C -36 0.80882453999 G -37 0.762203550222 K -38 0.753165389675 R -39 0.820460551956 A -40 0.883347000003 I -41 0.911096414 I -42 0.918932485638 L -43 0.922563940762 E -44 0.907609698418 T -45 0.881918340967 R -46 0.844434443363 Q -47 0.846955843027 H -48 0.854686800905 R -49 0.89047240358 L -50 0.895895767981 F -51 0.904159594181 C -52 0.878283821162 A -53 0.828084562617 D -54 0.775259519407 P -55 0.772915428481 K -56 0.805190943402 E -57 0.872051409275 Q -58 0.90450932586 W -59 0.927949032059 V -60 0.91667191245 K -61 0.913251402383 D -62 0.905035936929 A -63 0.913586952094 M -64 0.906480899225 Q -65 0.903918332966 H -66 0.884271436047 L -67 0.86538743673 D -68 0.819984680689 R -70 0.699631118944 A -71 0.612865074305 A -72 0.505023240416 A -73 0.381284047981 L -74 0.260226737664 T -75 0.152138566063 R -76 0.0898446096262 N -77 0.0617421670182 G - -pH -5.00 diff --git a/train_model/shifts/4413.tab b/train_model/shifts/4413.tab deleted file mode 100644 index d01cc76..0000000 --- a/train_model/shifts/4413.tab +++ /dev/null @@ -1,436 +0,0 @@ -REMARK 53 Y N 121.087 99.840 53.420 -REMARK 53 Y HN 7.329 99.840 53.420 -REMARK 53 Y CA 60.018 99.840 53.420 -REMARK 53 Y HA 4.088 99.840 53.420 -REMARK 53 Y CB 37.034 99.840 53.420 -REMARK 54 H N 117.654 92.610 53.420 -REMARK 54 H HN 7.454 92.610 53.420 -REMARK 54 H CA 57.799 92.610 53.420 -REMARK 54 H HA 4.423 92.610 53.420 -REMARK 54 H CB 31.641 92.610 53.420 -REMARK 83 L N 120.663 132.920 53.420 -REMARK 83 L HN 7.432 132.920 53.420 -REMARK 83 L CA 56.499 132.920 53.420 -REMARK 83 L HA 4.142 132.920 53.420 -REMARK 83 L CB 42.023 132.920 53.420 -REMARK 83 L CG 25.387 132.920 53.420 - -DATA SEQUENCE MGSSHHHHHH SSGLVPRGSH MYHADPSLVS FLTGLGCPNC IEYFTSQGLQ -DATA SEQUENCE SIYHLQNLTI EDLGALKIPE QYRMTIWRGL QDLKQGHDY - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 22 Y N 121.169 - 22 Y HN 8.046 - 22 Y CA 57.315 - 22 Y HA 4.584 - 22 Y CB 38.923 - 23 H N 121.256 - 23 H HN 8.408 - 23 H CA 55.438 - 23 H HA 4.775 - 23 H CB 30.446 - 24 A N 125.122 - 24 A HN 8.237 - 24 A CA 51.404 - 24 A HA 4.379 - 24 A CB 20.224 - 25 D N 124.486 - 25 D HN 8.840 - 25 D CA 52.180 - 25 D HA 4.886 - 25 D CB 41.882 - 26 P CA 64.533 - 26 P HA 4.301 - 26 P CB 32.017 - 26 P CG 27.300 - 27 S N 114.506 - 27 S HN 8.637 - 27 S CA 60.639 - 27 S HA 4.234 - 27 S CB 62.485 - 28 L N 126.824 - 28 L HN 7.731 - 28 L CA 57.728 - 28 L HA 4.073 - 28 L CB 42.416 - 28 L CG 26.240 - 29 V N 119.526 - 29 V HN 7.627 - 29 V CA 66.509 - 29 V HA 3.447 - 29 V CB 31.873 - 30 S N 118.894 - 30 S HN 8.901 - 30 S CA 61.896 - 30 S HA 3.975 - 30 S CB 61.896 - 31 F N 123.724 - 31 F HN 7.699 - 31 F CA 59.882 - 31 F HA 4.427 - 31 F CB 39.741 - 32 L N 117.360 - 32 L HN 8.022 - 32 L CA 57.117 - 32 L HA 3.638 - 32 L CB 40.847 - 32 L CG 26.986 - 33 T N 117.472 - 33 T HN 8.419 - 33 T CA 67.878 - 33 T HA 4.252 - 33 T CB 67.878 - 34 G N 112.601 - 34 G HN 8.294 - 34 G CA 46.760 - 34 G HA2 3.984 - 34 G HA3 3.873 - 35 L N 117.967 - 35 L HN 6.852 - 35 L CA 54.385 - 35 L HA 4.238 - 35 L CB 43.121 - 35 L CG 22.313 - 36 G N 106.709 - 36 G HN 7.792 - 36 G CA 44.898 - 36 G HA2 4.289 - 36 G HA3 3.888 - 37 C N 114.477 - 37 C HN 8.132 - 37 C CA 54.090 - 37 C HA 5.121 - 37 C CB 28.594 - 38 P CA 65.172 - 38 P HA 4.106 - 38 P CB 30.473 - 38 P CG 26.943 - 39 N N 117.174 - 39 N HN 8.610 - 39 N CA 54.676 - 39 N HA 4.615 - 39 N CB 36.004 - 40 C N 115.595 - 40 C HN 7.739 - 40 C CA 60.151 - 40 C HA 4.780 - 40 C CB 28.165 - 41 I N 122.002 - 41 I HN 7.613 - 41 I CA 66.042 - 41 I HA 3.697 - 41 I CB 38.608 - 42 E N 118.519 - 42 E HN 8.489 - 42 E CA 58.201 - 42 E HA 4.534 - 42 E CB 29.045 - 42 E CG 36.331 - 43 Y N 118.939 - 43 Y HN 7.199 - 43 Y CA 60.685 - 43 Y HA 4.141 - 43 Y CB 37.685 - 44 F N 114.154 - 44 F HN 7.394 - 44 F CA 60.967 - 44 F HA 4.446 - 45 T N 113.958 - 45 T HN 8.648 - 45 T CA 65.827 - 45 T HA 3.813 - 45 T CB 67.964 - 46 S N 118.429 - 46 S HN 8.242 - 46 S CA 60.965 - 46 S HA 3.941 - 46 S CB 62.919 - 47 Q N 119.174 - 47 Q HN 7.088 - 47 Q CA 54.032 - 47 Q HA 4.576 - 47 Q CB 28.716 - 47 Q CG 33.753 - 48 G N 107.364 - 48 G HN 7.683 - 48 G CA 45.466 - 48 G HA2 3.950 - 48 G HA3 3.277 - 49 L N 123.869 - 49 L HN 7.663 - 49 L CA 54.272 - 49 L HA 4.403 - 49 L CB 40.568 - 49 L CG 27.379 - 50 Q N 119.205 - 50 Q HN 8.327 - 50 Q CA 56.173 - 50 Q HA 4.386 - 50 Q CB 31.560 - 50 Q CG 33.478 - 51 S N 115.157 - 51 S HN 8.084 - 51 S HA 4.792 - 51 S CB 66.911 - 52 I N 122.448 - 52 I HN 8.375 - 52 I CA 62.269 - 52 I HA 3.585 - 52 I CB 37.571 - 55 L N 119.036 - 55 L HN 7.387 - 55 L CA 55.891 - 55 L HA 4.243 - 55 L CB 42.394 - 55 L CG 29.005 - 56 Q N 115.938 - 56 Q HN 7.147 - 56 Q CA 59.127 - 56 Q HA 3.797 - 56 Q CB 28.992 - 56 Q CG 33.619 - 57 N N 115.924 - 57 N HN 8.276 - 57 N CA 52.566 - 57 N HA 4.968 - 57 N CB 38.898 - 58 L N 121.356 - 58 L HN 7.511 - 58 L CA 55.424 - 58 L HA 4.712 - 58 L CB 42.184 - 58 L CG 27.315 - 59 T N 114.060 - 59 T HN 9.413 - 59 T CA 59.774 - 59 T HA 4.859 - 59 T CB 72.071 - 60 I N 121.460 - 60 I HN 8.241 - 60 I CA 64.197 - 60 I HA 3.511 - 60 I CB 37.070 - 61 E N 123.527 - 61 E HN 8.301 - 61 E CA 59.947 - 61 E HA 3.975 - 61 E CB 28.386 - 61 E CG 36.868 - 62 D N 123.225 - 62 D HN 8.013 - 62 D CA 57.344 - 62 D HA 4.411 - 62 D CB 41.555 - 63 L N 118.091 - 63 L HN 7.856 - 63 L CA 57.808 - 63 L HA 4.043 - 63 L CB 40.671 - 63 L CG 27.234 - 64 G N 106.341 - 64 G HN 7.715 - 64 G CA 46.399 - 64 G HA2 3.946 - 64 G HA3 3.730 - 65 A N 128.757 - 65 A HN 8.000 - 65 A CA 54.472 - 65 A HA 4.209 - 65 A CB 17.826 - 66 L N 118.105 - 66 L HN 7.551 - 66 L CA 54.923 - 66 L HA 4.198 - 66 L CB 42.682 - 66 L CG 22.664 - 67 K N 111.892 - 67 K HN 7.737 - 67 K CA 56.549 - 67 K HA 3.593 - 67 K CB 28.394 - 67 K CG 24.672 - 68 I N 119.533 - 68 I HN 7.122 - 68 I CA 57.482 - 68 I HA 3.189 - 68 I CB 37.180 - 69 P CA 63.653 - 69 P HA 4.277 - 69 P CB 32.316 - 69 P CG 27.809 - 70 E N 125.703 - 70 E HN 9.041 - 70 E CA 60.645 - 70 E HA 3.535 - 70 E CB 29.671 - 70 E CG 35.999 - 71 Q N 117.183 - 71 Q HN 9.180 - 71 Q CA 57.840 - 71 Q HA 4.110 - 71 Q CB 27.347 - 71 Q CG 31.967 - 72 Y N 117.865 - 72 Y HN 7.685 - 72 Y CA 56.953 - 72 Y HA 4.978 - 72 Y CB 40.393 - 73 R N 119.578 - 73 R HN 7.604 - 73 R CA 61.918 - 73 R HA 3.750 - 73 R CB 30.429 - 73 R CG 28.447 - 74 M N 117.719 - 74 M HN 8.777 - 74 M CA 57.010 - 74 M HA 4.734 - 74 M CB 29.873 - 74 M CG 32.468 - 75 T N 119.146 - 75 T HN 8.041 - 75 T CA 66.468 - 75 T HA 3.959 - 75 T CB 68.830 - 76 I N 122.050 - 76 I HN 8.115 - 76 I CA 65.520 - 76 I HA 3.690 - 76 I CB 38.301 - 77 W N 121.635 - 77 W HN 8.867 - 77 W CA 62.421 - 77 W HA 4.239 - 77 W CB 29.492 - 78 R N 118.760 - 78 R HN 9.119 - 78 R CA 59.319 - 78 R HA 3.684 - 78 R CB 29.638 - 78 R CG 27.759 - 79 G N 108.011 - 79 G HN 7.968 - 79 G CA 47.248 - 79 G HA2 4.093 - 79 G HA3 3.747 - 80 L N 123.837 - 80 L HN 8.549 - 80 L CA 57.385 - 80 L HA 3.948 - 80 L CB 41.240 - 80 L CG 49.361 - 81 Q N 119.568 - 81 Q HN 7.863 - 81 Q CA 57.329 - 81 Q HA 3.706 - 81 Q CB 27.173 - 81 Q CG 32.197 - 82 D N 120.496 - 82 D HN 7.875 - 82 D CA 56.274 - 82 D HA 4.457 - 82 D CB 40.327 - 84 K N 119.469 - 84 K HN 7.674 - 84 K CA 57.253 - 84 K HA 4.124 - 84 K CB 32.607 - 84 K CG 24.947 - 85 Q N 119.594 - 85 Q HN 7.844 - 85 Q CA 56.058 - 85 Q HA 4.219 - 85 Q CB 28.885 - 85 Q CG 33.641 - 86 G N 109.888 - 86 G HN 8.162 - 86 G CA 45.224 - 86 G HA2 3.909 - 86 G HA3 3.909 - 87 H N 119.017 - 87 H HN 8.102 - 87 H CA 55.232 - 87 H HA 4.643 - 87 H CB 29.919 - 88 D N 122.450 - 88 D HN 8.382 - 88 D CA 54.168 - 88 D HA 4.625 - 88 D CB 41.050 - 89 Y N 125.371 - 89 Y HN 7.618 - 89 Y CA 58.846 - 89 Y HA 4.363 - 89 Y CB 39.186 - -S2 -22 0.489717118656 Y -23 0.537226796382 H -24 0.617368517385 A -25 0.69965952691 D -26 0.742404709118 P -27 0.798378243632 S -28 0.842416991515 L -29 0.877951063396 V -30 0.879968644765 S -31 0.880428140872 F -32 0.880857509722 L -33 0.872346879948 T -34 0.801914174797 G -35 0.773102717684 L -36 0.756895529318 G -37 0.801413061898 C -38 0.804298218453 P -39 0.822729394438 N -40 0.835491505243 C -41 0.869174084432 I -42 0.880773378316 E -43 0.890139116907 Y -44 0.892040119297 F -45 0.892992792733 T -46 0.869212626502 S -47 0.834270651693 Q -48 0.7613777822 G -49 0.71179021111 L -50 0.688359153696 Q -51 0.713793577813 S -52 0.736712940562 I -55 0.769093960934 L -56 0.818808532851 Q -57 0.816526454847 N -58 0.83097600716 L -59 0.854236640947 T -60 0.888402616163 I -61 0.901694832287 E -62 0.889960526929 D -63 0.852825660681 L -64 0.790556241753 G -65 0.777421336311 A -66 0.800640109174 L -67 0.857521874302 K -68 0.886319094789 I -69 0.881798462618 P -70 0.887905486585 E -71 0.884843770216 Q -72 0.893843760949 Y -73 0.899060496781 R -74 0.898733592886 M -75 0.906658456727 T -76 0.907228429342 I -77 0.906675353455 W -78 0.884296107239 R -79 0.853272130667 G -80 0.845182428467 L -81 0.846787398891 Q -82 0.845872388593 D -84 0.64580718902 K -85 0.508496834596 Q -86 0.382371268566 G -87 0.303118828047 H -88 0.248136809042 D -89 0.228574721487 Y - -pH -6.00 diff --git a/train_model/shifts/4417.tab b/train_model/shifts/4417.tab deleted file mode 100644 index a98e5d2..0000000 --- a/train_model/shifts/4417.tab +++ /dev/null @@ -1,1095 +0,0 @@ -REMARK 124 G HN 8.760 96.697 57.710 -REMARK 124 G HA2 3.890 96.697 57.710 -REMARK 124 G HA3 3.790 96.697 57.710 -REMARK 124 G C 174.500 96.697 57.710 -REMARK 124 G CA 47.000 96.697 57.710 -REMARK 124 G N 112.700 96.697 57.710 -REMARK 125 D HN 8.640 107.483 57.710 -REMARK 125 D C 176.500 107.483 57.710 -REMARK 125 D CA 53.500 107.483 57.710 -REMARK 125 D CB 40.600 107.483 57.710 -REMARK 125 D N 125.500 107.483 57.710 -REMARK 126 H HN 8.000 112.967 57.710 -REMARK 126 H HA 4.400 112.967 57.710 -REMARK 126 H C 175.900 112.967 57.710 -REMARK 126 H CA 58.500 112.967 57.710 -REMARK 126 H CB 31.400 112.967 57.710 -REMARK 126 H N 119.900 112.967 57.710 -REMARK 127 E HN 8.620 116.963 57.710 -REMARK 127 E HA 4.260 116.963 57.710 -REMARK 127 E C 176.200 116.963 57.710 -REMARK 127 E CA 54.800 116.963 57.710 -REMARK 127 E CB 31.600 116.963 57.710 -REMARK 127 E CG 36.200 116.963 57.710 -REMARK 127 E N 122.300 116.963 57.710 -REMARK 128 V HN 7.410 107.917 57.710 -REMARK 128 V HA 3.750 107.917 57.710 -REMARK 128 V C 175.800 107.917 57.710 -REMARK 128 V CA 61.500 107.917 57.710 -REMARK 128 V CB 32.300 107.917 57.710 -REMARK 128 V N 121.400 107.917 57.710 -REMARK 129 K HN 8.570 100.400 57.710 -REMARK 129 K HA 4.250 100.400 57.710 -REMARK 129 K C 177.700 100.400 57.710 -REMARK 129 K CA 55.800 100.400 57.710 -REMARK 129 K CB 32.300 100.400 57.710 -REMARK 129 K N 127.800 100.400 57.710 -REMARK 130 A HN 8.860 95.033 57.710 -REMARK 130 A HA 3.780 95.033 57.710 -REMARK 130 A C 180.400 95.033 57.710 -REMARK 130 A CA 55.400 95.033 57.710 -REMARK 130 A CB 18.200 95.033 57.710 -REMARK 130 A N 129.700 95.033 57.710 -REMARK 131 E HN 9.540 94.317 57.710 -REMARK 131 E C 179.100 94.317 57.710 -REMARK 131 E CA 59.600 94.317 57.710 -REMARK 131 E CB 28.700 94.317 57.710 -REMARK 131 E N 117.200 94.317 57.710 - -DATA SEQUENCE GVFNYETETT SVIPAARLFK AFILDGDNLF PKVAPQAISS VENIEGNGGP -DATA SEQUENCE GTIKKISFPE GFPFKYVKDR VDEVDHTNFK YNYSVIEGGP IGDTLEKISN -DATA SEQUENCE EIKIVATPDG GSILKISNKY HTKGDHEVKA EQVKASKELG ETLLRAVESY -DATA SEQUENCE LLAHSDAYN - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 V HN 8.070 - 2 V HA 4.980 - 2 V C 174.700 - 2 V CA 61.400 - 2 V CB 33.800 - 2 V N 120.900 - 3 F HN 8.720 - 3 F HA 4.670 - 3 F C 173.800 - 3 F CA 56.800 - 3 F CB 42.500 - 3 F N 127.000 - 4 N HN 8.690 - 4 N HA 5.410 - 4 N C 173.900 - 4 N CA 52.600 - 4 N CB 41.600 - 4 N N 124.000 - 5 Y HN 9.010 - 5 Y HA 4.720 - 5 Y C 174.700 - 5 Y CA 57.900 - 5 Y CB 41.100 - 5 Y N 125.200 - 6 E HN 8.650 - 6 E HA 5.480 - 6 E C 175.500 - 6 E CA 55.200 - 6 E CB 33.100 - 6 E CG 33.000 - 6 E N 124.500 - 7 T HN 9.090 - 7 T HA 4.660 - 7 T C 172.600 - 7 T CA 61.000 - 7 T CB 71.900 - 7 T N 117.500 - 8 E HN 8.460 - 8 E HA 5.510 - 8 E C 175.500 - 8 E CA 55.000 - 8 E CB 33.300 - 8 E CG 33.200 - 9 T HN 8.620 - 9 T HA 4.730 - 9 T C 172.600 - 9 T CA 61.600 - 9 T CB 70.500 - 9 T N 120.000 - 10 T HN 8.480 - 10 T HA 4.920 - 10 T C 173.600 - 10 T CA 61.200 - 10 T CB 71.100 - 10 T N 117.300 - 11 S HN 8.870 - 11 S HA 4.990 - 11 S C 174.800 - 11 S CA 56.000 - 11 S CB 65.500 - 11 S N 115.300 - 12 V HN 7.720 - 12 V HA 4.370 - 12 V C 176.000 - 12 V CA 61.800 - 12 V CB 31.800 - 12 V N 119.900 - 13 I HN 8.510 - 13 I HA 4.410 - 13 I CA 55.200 - 13 I CB 36.300 - 13 I N 125.500 - 14 P HA 4.420 - 14 P C 177.300 - 14 P CA 63.100 - 14 P CB 32.700 - 14 P CG 27.800 - 15 A HN 8.180 - 15 A HA 3.730 - 15 A C 178.100 - 15 A CA 55.800 - 15 A CB 19.100 - 15 A N 126.000 - 16 A HN 8.530 - 16 A HA 3.410 - 16 A C 179.900 - 16 A CA 55.200 - 16 A CB 18.300 - 16 A N 117.600 - 17 R HN 6.780 - 17 R HA 4.130 - 17 R C 177.300 - 17 R CA 59.000 - 17 R CB 30.700 - 17 R CG 24.100 - 17 R N 118.300 - 18 L HN 8.260 - 18 L HA 3.780 - 18 L C 178.900 - 18 L CA 57.500 - 18 L CB 41.300 - 18 L CG 26.700 - 18 L N 119.400 - 19 F HN 8.840 - 19 F HA 3.770 - 19 F C 177.400 - 19 F CA 62.400 - 19 F CB 39.500 - 19 F N 119.400 - 20 K HN 7.570 - 20 K HA 3.610 - 20 K C 176.600 - 20 K CA 60.100 - 20 K CB 33.300 - 20 K CG 26.300 - 20 K N 118.600 - 21 A HN 7.310 - 21 A HA 3.130 - 21 A C 175.000 - 21 A CA 54.200 - 21 A CB 21.500 - 21 A N 119.500 - 22 F HN 8.490 - 22 F HA 3.760 - 22 F C 174.300 - 22 F CA 59.900 - 22 F CB 41.500 - 22 F N 112.900 - 23 I HN 6.700 - 23 I HA 3.630 - 23 I C 178.100 - 23 I CA 59.600 - 23 I CB 34.300 - 23 I N 110.800 - 24 L HN 7.440 - 24 L HA 3.710 - 24 L C 178.600 - 24 L CA 57.400 - 24 L CB 39.600 - 24 L CG 25.800 - 24 L N 116.500 - 25 D HN 6.990 - 25 D HA 5.400 - 25 D C 177.600 - 25 D CA 52.600 - 25 D CB 43.500 - 25 D N 117.200 - 26 G HN 6.160 - 26 G HA2 2.330 - 26 G HA3 2.170 - 26 G C 173.900 - 26 G CA 47.300 - 26 G N 108.400 - 27 D HN 7.890 - 27 D HA 3.700 - 27 D C 176.700 - 27 D CA 57.000 - 27 D CB 39.800 - 27 D N 118.300 - 28 N HN 6.790 - 28 N HA 4.450 - 28 N C 176.700 - 28 N CA 54.000 - 28 N CB 40.000 - 28 N N 112.500 - 29 L HN 8.010 - 29 L HA 3.960 - 29 L C 179.300 - 29 L CA 57.000 - 29 L CB 43.500 - 29 L CG 26.600 - 29 L N 119.600 - 30 F HN 9.090 - 30 F HA 4.500 - 30 F CA 60.000 - 30 F CB 35.300 - 30 F N 118.800 - 31 P HA 4.420 - 31 P C 177.300 - 31 P CA 64.600 - 31 P CB 31.000 - 32 K HN 6.830 - 32 K HA 4.200 - 32 K C 178.700 - 32 K CA 58.100 - 32 K CB 33.600 - 32 K CG 25.000 - 32 K N 113.700 - 33 V HN 8.150 - 33 V HA 4.480 - 33 V C 176.700 - 33 V CA 61.100 - 33 V CB 32.200 - 33 V N 110.100 - 34 A HN 8.290 - 34 A HA 5.110 - 34 A CA 50.300 - 34 A CB 18.700 - 34 A N 125.400 - 35 P HA 4.810 - 35 P C 177.400 - 35 P CA 64.400 - 35 P CB 31.400 - 36 Q HN 9.110 - 36 Q HA 4.290 - 36 Q C 174.900 - 36 Q CA 56.200 - 36 Q CB 26.700 - 36 Q CG 33.100 - 36 Q N 118.500 - 37 A HN 8.190 - 37 A HA 4.550 - 37 A C 174.300 - 37 A CA 52.500 - 37 A CB 21.600 - 37 A N 125.000 - 38 I HN 7.700 - 38 I HA 4.120 - 38 I C 174.000 - 38 I CA 58.900 - 38 I CB 40.700 - 38 I N 115.400 - 39 S HN 8.430 - 39 S HA 4.590 - 39 S C 175.300 - 39 S CA 57.900 - 39 S CB 63.900 - 39 S N 119.700 - 40 S HN 7.360 - 40 S HA 4.400 - 40 S C 171.800 - 40 S CA 58.000 - 40 S CB 65.000 - 40 S N 111.600 - 41 V HN 8.510 - 41 V HA 4.630 - 41 V C 174.500 - 41 V CA 62.500 - 41 V CB 34.500 - 41 V N 121.500 - 42 E HN 8.610 - 42 E HA 4.630 - 42 E CA 54.100 - 42 E CB 34.100 - 42 E CG 36.100 - 42 E N 125.900 - 43 N HN 9.100 - 43 N HA 4.820 - 43 N C 175.100 - 43 N CA 53.600 - 43 N CB 38.200 - 43 N N 125.100 - 44 I HN 9.010 - 44 I HA 4.150 - 44 I C 176.200 - 44 I CA 61.900 - 44 I CB 37.800 - 44 I N 126.000 - 45 E HN 7.730 - 45 E HA 4.540 - 45 E C 175.300 - 45 E CA 56.200 - 45 E CB 33.200 - 45 E CG 36.600 - 45 E N 118.900 - 46 G HN 8.500 - 46 G HA2 3.760 - 46 G HA3 4.630 - 46 G C 173.700 - 46 G CA 44.700 - 46 G N 110.700 - 47 N HN 8.320 - 47 N HA 4.930 - 47 N C 175.900 - 47 N CA 52.500 - 47 N CB 39.600 - 47 N N 115.300 - 48 G HN 8.800 - 48 G HA2 4.730 - 48 G HA3 3.500 - 48 G C 175.100 - 48 G CA 45.200 - 48 G N 111.000 - 49 G HN 8.180 - 49 G HA2 4.040 - 49 G HA3 4.440 - 49 G CA 44.000 - 49 G N 107.500 - 50 P HA 3.950 - 50 P C 176.700 - 50 P CA 64.600 - 50 P CB 31.400 - 51 G HN 9.480 - 51 G HA2 4.480 - 51 G HA3 3.500 - 51 G C 174.400 - 51 G CA 44.600 - 51 G N 115.300 - 52 T HN 8.020 - 52 T HA 4.550 - 52 T C 173.100 - 52 T CA 64.500 - 52 T CB 69.700 - 52 T N 120.200 - 53 I HN 8.640 - 53 I HA 5.160 - 53 I C 174.700 - 53 I CA 59.200 - 53 I CB 39.500 - 53 I N 126.800 - 54 K HN 9.440 - 54 K HA 5.250 - 54 K C 174.200 - 54 K CA 53.900 - 54 K CB 35.800 - 54 K CG 24.800 - 54 K N 127.700 - 55 K HN 9.430 - 55 K HA 5.130 - 55 K C 175.300 - 55 K CA 54.900 - 55 K CB 35.900 - 55 K N 132.500 - 56 I HN 9.480 - 56 I HA 4.490 - 56 I C 174.800 - 56 I CA 61.000 - 56 I CB 38.800 - 56 I N 135.000 - 57 S HN 8.440 - 57 S HA 5.010 - 57 S C 172.900 - 57 S CA 58.100 - 57 S CB 64.500 - 57 S N 121.000 - 58 F HN 7.940 - 58 F HA 4.850 - 58 F CA 56.000 - 58 F CB 39.700 - 58 F N 124.220 - 59 P HA 4.500 - 59 P C 176.000 - 59 P CA 62.100 - 59 P CB 32.600 - 59 P CG 27.000 - 60 E HN 8.440 - 60 E HA 4.130 - 60 E C 177.300 - 60 E CA 58.100 - 60 E CB 29.700 - 60 E CG 36.100 - 60 E N 120.700 - 61 G HN 8.790 - 61 G HA2 4.310 - 61 G HA3 3.600 - 61 G C 174.300 - 61 G CA 44.900 - 61 G N 112.900 - 62 F HN 7.760 - 62 F HA 4.600 - 62 F CA 57.200 - 62 F CB 39.600 - 62 F N 124.100 - 63 P HA 4.020 - 63 P C 175.400 - 63 P CA 64.600 - 63 P CB 31.400 - 64 F HN 6.550 - 64 F HA 5.090 - 64 F C 175.100 - 64 F CA 52.900 - 64 F CB 40.700 - 64 F N 113.300 - 65 K HN 9.050 - 65 K HA 4.760 - 65 K C 177.900 - 65 K CA 58.200 - 65 K CB 33.600 - 65 K CG 25.300 - 65 K N 120.400 - 66 Y HN 7.790 - 66 Y HA 5.860 - 66 Y CA 56.700 - 66 Y CB 40.500 - 66 Y N 114.900 - 67 V HN 9.020 - 67 V HA 4.650 - 67 V CA 61.000 - 67 V CB 36.600 - 67 V N 115.100 - 68 K HN 8.570 - 68 K HA 5.980 - 68 K CA 55.200 - 68 K CB 35.800 - 68 K CG 25.000 - 68 K N 122.300 - 70 R HN 9.760 - 70 R HA 5.530 - 70 R C 176.200 - 70 R CA 53.100 - 70 R CB 33.800 - 70 R N 122.500 - 71 V HN 9.190 - 71 V HA 3.660 - 71 V C 174.900 - 71 V CA 64.500 - 71 V CB 32.200 - 71 V N 128.100 - 72 D HN 9.130 - 72 D HA 5.060 - 72 D C 176.100 - 72 D CA 56.200 - 72 D CB 42.900 - 72 D N 130.600 - 73 E HN 8.270 - 73 E HA 4.560 - 73 E C 174.000 - 73 E CA 57.100 - 73 E CB 34.100 - 73 E N 118.600 - 74 V HN 8.890 - 74 V HA 4.710 - 74 V C 173.800 - 74 V CA 62.600 - 74 V CB 34.200 - 74 V N 124.500 - 75 D HN 9.240 - 75 D HA 5.170 - 75 D CA 52.300 - 75 D CB 42.400 - 75 D N 127.800 - 76 H HN 8.980 - 76 H HA 4.290 - 76 H C 176.500 - 76 H CA 60.000 - 76 H CB 31.400 - 76 H N 123.700 - 77 T HN 8.230 - 77 T HA 3.860 - 77 T C 174.400 - 77 T CA 64.900 - 77 T CB 68.800 - 77 T N 115.100 - 78 N HN 7.580 - 78 N HA 4.340 - 78 N C 172.800 - 78 N CA 52.400 - 78 N CB 39.300 - 78 N N 116.900 - 79 F HN 6.850 - 79 F HA 3.100 - 79 F C 173.100 - 79 F CA 55.200 - 79 F CB 35.100 - 79 F N 117.000 - 80 K HN 7.970 - 80 K HA 5.660 - 80 K C 174.400 - 80 K CA 55.700 - 80 K CB 37.800 - 80 K N 118.600 - 81 Y HN 9.410 - 81 Y HA 5.510 - 81 Y C 172.400 - 81 Y CA 55.500 - 81 Y CB 43.700 - 81 Y N 128.200 - 82 N HN 9.140 - 82 N HA 5.880 - 82 N C 173.800 - 82 N CA 52.100 - 82 N CB 40.900 - 82 N N 126.200 - 83 Y HN 8.700 - 83 Y HA 5.290 - 83 Y C 173.000 - 83 Y CA 56.500 - 83 Y CB 40.600 - 83 Y N 121.800 - 84 S HN 9.530 - 84 S HA 5.550 - 84 S C 172.900 - 84 S CA 57.300 - 84 S CB 66.200 - 84 S N 118.300 - 85 V HN 9.510 - 85 V HA 4.760 - 85 V C 177.400 - 85 V CA 62.500 - 85 V CB 32.200 - 85 V N 128.200 - 86 I HN 8.350 - 86 I HA 4.890 - 86 I C 176.100 - 86 I CA 60.900 - 86 I CB 40.900 - 86 I N 116.300 - 87 E HN 7.760 - 87 E HA 4.250 - 87 E C 173.900 - 87 E CA 56.700 - 87 E CB 34.700 - 87 E CG 37.300 - 87 E N 122.800 - 88 G HN 8.800 - 88 G HA2 3.830 - 88 G HA3 3.480 - 88 G C 172.900 - 88 G CA 43.700 - 88 G N 112.900 - 89 G HN 8.060 - 89 G HA2 2.420 - 89 G HA3 3.190 - 89 G CA 44.600 - 89 G N 106.400 - 90 P C 175.700 - 90 P CA 62.900 - 90 P CB 32.000 - 91 I HN 7.830 - 91 I HA 3.720 - 91 I C 176.800 - 91 I CA 60.800 - 91 I CB 34.400 - 91 I N 123.300 - 92 G HN 8.520 - 92 G HA2 3.930 - 92 G HA3 4.200 - 92 G C 173.800 - 92 G CA 46.100 - 92 G N 117.800 - 93 D HN 8.730 - 93 D HA 4.400 - 93 D C 176.300 - 93 D CA 56.500 - 93 D CB 40.700 - 93 D N 122.300 - 94 T HN 7.830 - 94 T HA 4.260 - 94 T C 174.300 - 94 T CA 62.000 - 94 T CB 70.100 - 94 T N 106.700 - 95 L HN 7.610 - 95 L HA 4.800 - 95 L CA 54.700 - 95 L CB 44.200 - 95 L CG 27.200 - 95 L N 124.900 - 96 E HN 9.070 - 96 E HA 4.340 - 96 E C 176.000 - 96 E CA 58.000 - 96 E CB 31.900 - 96 E N 125.100 - 97 K HN 7.620 - 97 K HA 4.680 - 97 K C 173.800 - 97 K CA 56.200 - 97 K CB 34.700 - 97 K CG 24.000 - 97 K N 113.500 - 98 I HN 7.720 - 98 I HA 4.980 - 98 I C 176.100 - 98 I CA 60.400 - 98 I CB 41.400 - 98 I N 121.200 - 99 S HN 9.790 - 99 S HA 4.920 - 99 S C 174.200 - 99 S CA 58.100 - 99 S CB 64.200 - 99 S N 124.800 - 100 N HN 9.060 - 100 N HA 5.820 - 100 N C 174.900 - 100 N CA 52.400 - 100 N CB 42.600 - 100 N N 124.700 - 101 E HN 9.000 - 101 E HA 5.280 - 101 E C 174.600 - 101 E CA 55.600 - 101 E CB 34.400 - 101 E N 124.100 - 102 I HN 9.490 - 102 I HA 5.050 - 102 I C 174.700 - 102 I CA 60.800 - 102 I CB 41.000 - 102 I N 127.100 - 103 K HN 9.100 - 103 K HA 5.510 - 103 K C 174.500 - 103 K CA 55.000 - 103 K CB 36.400 - 103 K N 129.300 - 104 I HN 8.620 - 104 I HA 5.060 - 104 I C 174.900 - 104 I CA 61.200 - 104 I CB 38.800 - 104 I N 125.800 - 105 V HN 9.270 - 105 V HA 4.400 - 105 V C 175.000 - 105 V CA 60.400 - 105 V CB 34.800 - 105 V N 127.200 - 106 A HN 8.770 - 106 A HA 4.760 - 106 A C 178.500 - 106 A CA 52.600 - 106 A CB 20.400 - 106 A N 128.700 - 107 T HN 8.050 - 107 T HA 4.880 - 107 T CA 58.900 - 107 T CB 68.300 - 107 T N 113.800 - 108 P HA 4.380 - 108 P C 176.900 - 108 P CA 65.100 - 108 P CB 31.700 - 109 D HN 7.790 - 109 D HA 4.580 - 109 D C 176.500 - 109 D CA 53.800 - 109 D CB 40.400 - 109 D N 114.600 - 110 G HN 7.960 - 110 G HA2 4.360 - 110 G HA3 3.790 - 110 G C 174.200 - 110 G CA 45.500 - 110 G N 108.400 - 111 G HN 7.300 - 111 G HA2 4.120 - 111 G HA3 3.640 - 111 G C 174.100 - 111 G CA 43.500 - 111 G N 108.700 - 112 S HN 8.770 - 112 S HA 5.570 - 112 S C 174.000 - 112 S CA 58.800 - 112 S CB 67.500 - 112 S N 116.600 - 113 I HN 9.300 - 113 I HA 4.570 - 113 I C 174.300 - 113 I CA 60.400 - 113 I CB 42.000 - 113 I N 122.500 - 114 L HN 9.100 - 114 L HA 5.030 - 114 L C 175.100 - 114 L CA 55.200 - 114 L CB 42.900 - 114 L CG 29.500 - 114 L N 127.700 - 115 K HN 9.300 - 115 K HA 4.910 - 115 K C 175.700 - 115 K CA 55.400 - 115 K CB 33.100 - 116 I HN 8.810 - 116 I HA 5.050 - 116 I C 175.300 - 116 I CA 60.800 - 116 I CB 40.800 - 116 I N 127.100 - 117 S HN 9.140 - 117 S HA 5.380 - 117 S C 173.900 - 117 S CA 56.500 - 117 S CB 64.500 - 117 S N 123.300 - 118 N HN 9.280 - 118 N HA 5.500 - 118 N C 173.000 - 118 N CA 52.400 - 118 N CB 42.600 - 118 N N 125.500 - 119 K HN 9.030 - 119 K HA 5.290 - 119 K C 174.700 - 119 K CA 55.300 - 119 K CB 33.600 - 119 K N 124.800 - 120 Y HN 9.640 - 120 Y HA 4.510 - 120 Y C 174.700 - 120 Y CA 58.400 - 120 Y CB 40.300 - 120 Y N 127.100 - 121 H HN 8.570 - 121 H HA 5.280 - 121 H C 175.500 - 121 H CA 55.000 - 121 H CB 29.500 - 121 H N 124.700 - 122 T HN 9.240 - 122 T HA 5.110 - 122 T C 175.200 - 122 T CA 60.100 - 122 T CB 71.000 - 122 T N 116.600 - 123 K HN 8.220 - 123 K HA 4.500 - 123 K C 176.700 - 123 K CA 55.800 - 123 K CB 33.600 - 123 K N 122.100 - 132 Q HN 7.450 - 132 Q HA 4.130 - 132 Q C 178.200 - 132 Q CA 58.200 - 132 Q CB 27.900 - 132 Q CG 34.200 - 132 Q N 120.200 - 133 V HN 6.940 - 133 V HA 3.520 - 133 V C 178.800 - 133 V CA 65.400 - 133 V CB 31.700 - 133 V N 122.000 - 134 K HN 7.860 - 134 K HA 4.150 - 134 K C 178.000 - 134 K CA 59.500 - 134 K CB 32.800 - 134 K N 120.900 - 135 A HN 7.710 - 135 A HA 4.150 - 135 A C 181.000 - 135 A CA 55.100 - 135 A CB 18.000 - 135 A N 120.600 - 136 S HN 7.660 - 136 S HA 4.290 - 136 S C 177.300 - 136 S CA 61.700 - 136 S CB 63.000 - 136 S N 114.000 - 137 K HN 8.000 - 137 K HA 4.170 - 137 K C 179.700 - 137 K CA 59.400 - 137 K CB 32.600 - 137 K CG 24.800 - 137 K N 125.000 - 138 E HN 8.520 - 138 E HA 4.090 - 138 E C 179.300 - 138 E CA 59.400 - 138 E CB 29.300 - 138 E CG 36.900 - 138 E N 120.100 - 139 L HN 7.960 - 139 L HA 4.210 - 139 L C 178.400 - 139 L CA 58.200 - 139 L N 122.500 - 140 G HN 7.800 - 140 G HA2 3.730 - 140 G HA3 4.000 - 140 G C 176.300 - 140 G CA 47.900 - 140 G N 105.100 - 141 E HN 7.830 - 141 E HA 4.160 - 141 E C 178.100 - 141 E CA 59.700 - 141 E CB 29.400 - 141 E N 122.700 - 142 T HN 8.430 - 142 T HA 3.840 - 142 T C 177.600 - 142 T CA 66.900 - 142 T CB 68.700 - 142 T N 118.600 - 143 L HN 8.320 - 143 L HA 3.800 - 143 L C 178.400 - 143 L CA 58.100 - 143 L CB 40.800 - 143 L CG 25.500 - 143 L N 121.100 - 144 L HN 8.260 - 144 L HA 3.860 - 144 L C 178.800 - 144 L CA 58.200 - 144 L CB 40.800 - 144 L CG 25.500 - 144 L N 120.700 - 145 R HN 8.600 - 145 R HA 4.150 - 145 R C 179.600 - 145 R CA 58.200 - 145 R CB 28.500 - 145 R N 116.700 - 146 A HN 8.070 - 146 A HA 4.360 - 146 A C 181.100 - 146 A CA 55.100 - 146 A CB 18.500 - 146 A N 123.400 - 147 V HN 8.460 - 147 V HA 3.650 - 147 V C 177.200 - 147 V CA 67.500 - 147 V CB 31.600 - 147 V N 120.900 - 148 E HN 9.300 - 148 E HA 3.710 - 148 E C 177.500 - 148 E CA 61.000 - 148 E CB 31.400 - 148 E N 121.800 - 149 S HN 8.340 - 149 S HA 4.170 - 149 S C 177.300 - 149 S CA 62.300 - 149 S CB 62.300 - 149 S N 113.000 - 150 Y HN 7.810 - 150 Y HA 4.390 - 150 Y C 178.400 - 150 Y CA 62.300 - 150 Y CB 38.800 - 150 Y N 123.900 - 151 L HN 8.860 - 151 L HA 4.030 - 151 L C 179.900 - 151 L CA 57.400 - 151 L CB 41.200 - 151 L CG 26.600 - 151 L N 121.200 - 152 L HN 8.310 - 152 L HA 4.130 - 152 L C 178.500 - 152 L CA 57.100 - 152 L CB 41.900 - 152 L N 120.200 - 153 A HN 7.320 - 153 A HA 4.200 - 153 A C 177.000 - 153 A CA 52.800 - 153 A CB 19.100 - 153 A N 120.100 - 154 H HN 7.500 - 154 H HA 4.730 - 154 H C 175.200 - 154 H CA 54.100 - 154 H CB 27.500 - 154 H N 118.900 - 155 S HN 8.460 - 155 S HA 4.190 - 155 S C 174.000 - 155 S CA 61.600 - 155 S CB 63.100 - 155 S N 118.500 - 156 D HN 8.740 - 156 D HA 4.580 - 156 D C 176.200 - 156 D CA 53.800 - 156 D CB 40.400 - 156 D N 118.000 - 157 A HN 7.510 - 157 A HA 4.200 - 157 A C 177.800 - 157 A CA 52.600 - 157 A CB 19.900 - 157 A N 124.700 - 158 Y HN 8.730 - 158 Y HA 3.990 - 158 Y C 173.300 - 158 Y CA 60.200 - 158 Y CB 34.900 - 158 Y N 118.600 - 159 N HN 7.660 - 159 N HA 4.650 - 159 N CA 54.400 - 159 N CB 40.500 - -S2 -2 0.792050156161 V -3 0.799634238439 F -4 0.818236188 N -5 0.840820943154 Y -6 0.863925202406 E -7 0.869924220695 T -8 0.87015198842 E -9 0.853436198689 T -10 0.827597612984 T -11 0.814486888469 S -12 0.777004018758 V -13 0.777054860412 I -14 0.7843276613 P -15 0.836143734435 A -16 0.86692268348 A -17 0.882807390067 R -18 0.890235564418 L -19 0.900813670468 F -20 0.908343862445 K -21 0.913977217204 A -22 0.911914050739 F -23 0.911846195159 I -24 0.914341803088 L -25 0.920848283319 D -26 0.926568969793 G -27 0.914129065675 D -28 0.893499283817 N -29 0.868271801542 L -30 0.856721028494 F -31 0.844221343815 P -32 0.841854459641 K -33 0.825917193791 V -34 0.7930231134 A -35 0.765007055404 P -36 0.765826538809 Q -37 0.785541805636 A -38 0.80243971402 I -39 0.786238711109 S -40 0.793612904821 S -41 0.777291369251 V -42 0.752406838554 E -43 0.706302355958 N -44 0.700396382515 I -45 0.713269990344 E -46 0.734670582076 G -47 0.721851334058 N -48 0.729603314777 G -49 0.74020892605 G -50 0.787492092722 P -51 0.82566221779 G -52 0.872643449056 T -53 0.90005251121 I -54 0.913339323374 K -55 0.902538978458 K -56 0.852870054873 I -57 0.779499530786 S -58 0.723037788527 F -59 0.714354536066 P -60 0.732305014996 E -61 0.762130822429 G -62 0.79661738498 F -63 0.842045579071 P -64 0.890065313129 F -65 0.905744425895 K -66 0.916074357224 Y -67 0.916929033355 V -68 0.922683889902 K -70 0.915780957798 R -71 0.897431203074 V -72 0.881572112049 D -73 0.86367651004 E -74 0.869618937984 V -75 0.875403111588 D -76 0.885404077031 H -77 0.890399575947 T -78 0.904170660721 N -79 0.925887147472 F -80 0.935285116825 K -81 0.935605248366 Y -82 0.924232440768 N -83 0.913628182373 Y -84 0.89958289811 S -85 0.882129178269 V -86 0.860875448127 I -87 0.857879120546 E -88 0.863581133298 G -89 0.877397513877 G -90 0.8457675961 P -91 0.819991908914 I -92 0.787891004386 G -93 0.790044242257 D -94 0.763935251849 T -95 0.777579054204 L -96 0.791374957634 E -97 0.83635162144 K -98 0.845652835943 I -99 0.856439968371 S -100 0.872117933801 N -101 0.893496043929 E -102 0.904355253561 I -103 0.902199990415 K -104 0.871201929572 I -105 0.831605215332 V -106 0.770259947736 A -107 0.745156362005 T -108 0.721891205378 P -109 0.735809495465 D -110 0.743388268168 G -111 0.780992842239 G -112 0.816926910436 S -113 0.849008734329 I -114 0.861644623545 L -115 0.868271824043 K -116 0.879571742519 I -117 0.890764441027 S -118 0.888890467844 N -119 0.869863794859 K -120 0.842324843693 Y -121 0.81861936127 H -122 0.796544797014 T -123 0.730418542124 K -132 0.876057053229 Q -133 0.886627093793 V -134 0.885242274365 K -135 0.884068117858 A -136 0.879455950823 S -137 0.872190019954 K -138 0.862879957262 E -139 0.851233699022 L -140 0.862901020603 G -141 0.878415206317 E -142 0.896537764624 T -143 0.888821506057 L -144 0.880308293136 L -145 0.876941954344 R -146 0.887910366557 A -147 0.900578053326 V -148 0.907846728885 E -149 0.900966048666 S -150 0.880840027638 Y -151 0.840971832511 L -152 0.782855241006 L -153 0.746115527121 A -154 0.739003191281 H -155 0.740614639602 S -156 0.7155413044 D -157 0.679193290061 A -158 0.645204954808 Y -159 0.635929450459 N - -pH -7.00 diff --git a/train_model/shifts/4421.tab b/train_model/shifts/4421.tab deleted file mode 100644 index ed5bdc3..0000000 --- a/train_model/shifts/4421.tab +++ /dev/null @@ -1,637 +0,0 @@ -REMARK 2 A CA 51.300 60.760 23.330 -REMARK 2 A HA 4.279 60.760 23.330 -REMARK 2 A CB 19.200 60.760 23.330 -REMARK 3 V CA 62.600 52.807 23.330 -REMARK 3 V HA 4.329 52.807 23.330 -REMARK 3 V CB 32.200 52.807 23.330 -REMARK 4 E N 124.300 43.883 23.330 -REMARK 4 E HN 8.630 43.883 23.330 -REMARK 4 E CA 56.300 43.883 23.330 -REMARK 4 E HA 4.539 43.883 23.330 -REMARK 4 E CB 30.000 43.883 23.330 -REMARK 59 W N 120.100 37.403 23.330 -REMARK 59 W HN 7.890 37.403 23.330 -REMARK 59 W CA 61.500 37.403 23.330 -REMARK 59 W HA 4.679 37.403 23.330 -REMARK 59 W CB 30.300 37.403 23.330 -REMARK 60 G N 107.800 44.710 23.330 -REMARK 60 G HN 7.860 44.710 23.330 -REMARK 60 G CA 45.100 44.710 23.330 -REMARK 60 G HA2 4.300 44.710 23.330 -REMARK 60 G HA3 4.010 44.710 23.330 -REMARK 61 T N 110.900 49.987 23.330 -REMARK 61 T HN 8.080 49.987 23.330 -REMARK 61 T CA 61.500 49.987 23.330 -REMARK 61 T HA 4.609 49.987 23.330 -REMARK 61 T CB 69.200 49.987 23.330 -REMARK 62 N N 119.800 52.523 23.330 -REMARK 62 N HN 8.520 52.523 23.330 -REMARK 62 N CA 53.200 52.523 23.330 -REMARK 62 N HA 4.889 52.523 23.330 -REMARK 62 N CB 38.300 52.523 23.330 -REMARK 63 V N 117.000 54.770 23.330 -REMARK 63 V HN 7.580 54.770 23.330 -REMARK 63 V CA 61.200 54.770 23.330 -REMARK 63 V HA 4.359 54.770 23.330 -REMARK 63 V CB 33.100 54.770 23.330 -REMARK 64 Y N 124.000 55.397 23.330 -REMARK 64 Y HN 8.440 55.397 23.330 -REMARK 64 Y CA 57.800 55.397 23.330 -REMARK 64 Y HA 4.729 55.397 23.330 -REMARK 64 Y CB 37.900 55.397 23.330 -REMARK 65 V N 122.200 51.150 23.330 -REMARK 65 V HN 7.450 51.150 23.330 -REMARK 65 V CA 60.500 51.150 23.330 -REMARK 65 V HA 4.209 51.150 23.330 -REMARK 65 V CB 33.800 51.150 23.330 -REMARK 66 E N 122.000 49.743 23.330 -REMARK 66 E HN 8.290 49.743 23.330 -REMARK 66 E CA 55.700 49.743 23.330 -REMARK 66 E HA 4.439 49.743 23.330 -REMARK 66 E CB 30.400 49.743 23.330 -REMARK 66 E CG 35.000 49.743 23.330 -REMARK 67 D N 122.900 45.183 23.330 -REMARK 67 D HN 8.670 45.183 23.330 -REMARK 67 D CA 56.800 45.183 23.330 -REMARK 67 D HA 4.369 45.183 23.330 -REMARK 67 D CB 39.900 45.183 23.330 -REMARK 68 R N 116.700 38.340 23.330 -REMARK 68 R HN 8.350 38.340 23.330 -REMARK 68 R CA 57.300 38.340 23.330 -REMARK 68 R HA 4.499 38.340 23.330 -REMARK 68 R CB 29.200 38.340 23.330 -REMARK 68 R CG 25.600 38.340 23.330 -REMARK 104 F N 126.500 38.277 23.330 -REMARK 104 F HN 7.560 38.277 23.330 -REMARK 104 F CA 58.000 38.277 23.330 -REMARK 104 F HA 4.409 38.277 23.330 - -DATA SEQUENCE MAVEEVIEMQ GLSLDPTSHR VMAGEEPLEM GPTEFKLLHF FMTHPERVYS -DATA SEQUENCE REQLLNHVWG TNVYVEDRTV DVHIRRLRKA LEPGGHDRMV QTVRGTGYRF -DATA SEQUENCE STRF - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 5 E N 121.300 - 5 E HN 8.280 - 5 E CA 55.900 - 5 E HA 4.529 - 5 E CB 30.900 - 6 V N 119.400 - 6 V HN 7.980 - 6 V CA 62.900 - 6 V HA 4.469 - 6 V CB 32.200 - 7 I N 128.100 - 7 I HN 8.740 - 7 I CA 60.400 - 7 I HA 4.459 - 7 I CB 39.800 - 8 E N 126.500 - 8 E HN 8.570 - 8 E CA 54.400 - 8 E HA 5.629 - 8 E CB 32.100 - 8 E CG 35.900 - 9 M N 122.700 - 9 M HN 8.960 - 9 M CA 55.400 - 9 M HA 4.789 - 9 M CB 36.100 - 9 M CG 31.800 - 10 Q N 120.900 - 10 Q HN 9.250 - 10 Q CA 56.000 - 10 Q HA 4.199 - 10 Q CB 27.100 - 10 Q CG 33.800 - 11 G N 107.100 - 11 G HN 8.970 - 11 G CA 45.300 - 11 G HA2 4.530 - 11 G HA3 3.740 - 12 L N 126.000 - 12 L HN 8.080 - 12 L CA 53.200 - 12 L HA 5.099 - 12 L CB 43.000 - 12 L CG 26.400 - 13 S N 119.800 - 13 S HN 9.320 - 13 S CA 55.600 - 13 S HA 5.739 - 13 S CB 65.700 - 14 L N 126.300 - 14 L HN 9.200 - 14 L CA 55.000 - 14 L HA 5.019 - 14 L CB 45.800 - 14 L CG 27.300 - 15 D N 126.100 - 15 D HN 8.730 - 15 D CA 49.500 - 15 D HA 5.489 - 15 D CB 42.600 - 16 P CA 64.000 - 16 P HA 4.269 - 16 P CB 32.200 - 16 P CG 26.700 - 17 T N 113.500 - 17 T HN 8.330 - 17 T CA 64.800 - 17 T HA 4.339 - 17 T CB 68.000 - 18 S N 114.300 - 18 S HN 7.450 - 18 S CA 58.100 - 18 S HA 4.539 - 18 S CB 64.100 - 19 H N 115.700 - 19 H HN 7.940 - 19 H CA 56.500 - 19 H HA 3.889 - 19 H CB 25.000 - 20 R N 117.800 - 20 R HN 7.580 - 20 R CA 55.800 - 20 R HA 4.769 - 20 R CB 32.800 - 20 R CG 26.800 - 21 V N 127.800 - 21 V HN 9.210 - 21 V CA 60.300 - 21 V CB 33.700 - 22 M N 124.400 - 22 M HN 9.030 - 22 M CA 53.300 - 22 M HA 5.339 - 22 M CB 35.700 - 22 M CG 31.300 - 23 A N 124.900 - 23 A HN 8.900 - 23 A CA 49.900 - 23 A HA 5.169 - 23 A CB 19.300 - 24 G N 115.000 - 24 G HN 8.850 - 24 G CA 47.200 - 24 G HA2 4.120 - 24 G HA3 3.780 - 25 E N 124.600 - 25 E HN 9.070 - 25 E CA 56.100 - 25 E HA 4.509 - 25 E CB 29.600 - 25 E CG 36.100 - 26 E N 121.900 - 26 E HN 8.090 - 26 E CA 52.900 - 26 E HA 5.099 - 26 E CB 31.600 - 26 E CG 35.100 - 27 P CA 62.600 - 27 P HA 5.229 - 27 P CB 32.000 - 27 P CG 27.100 - 28 L N 123.000 - 28 L HN 8.700 - 28 L CA 53.000 - 28 L HA 4.969 - 28 L CB 42.600 - 28 L CG 26.400 - 29 E N 123.100 - 29 E HN 8.620 - 29 E CA 55.500 - 29 E HA 4.799 - 29 E CB 30.500 - 29 E CG 35.700 - 30 M N 120.300 - 30 M HN 8.430 - 30 M CA 54.600 - 30 M HA 5.019 - 30 M CB 34.700 - 30 M CG 29.700 - 31 G N 109.500 - 31 G HN 8.700 - 31 G CA 44.600 - 31 G HA2 4.520 - 31 G HA3 4.140 - 32 P CA 64.900 - 32 P HA 4.619 - 32 P CB 31.600 - 32 P CG 27.200 - 33 T N 117.300 - 33 T HN 8.870 - 33 T CA 66.400 - 33 T HA 3.799 - 33 T CB 67.300 - 34 E N 122.000 - 34 E HN 8.060 - 34 E CA 62.500 - 34 E HA 3.999 - 34 E CB 28.700 - 34 E CG 39.400 - 35 F N 118.900 - 35 F HN 8.440 - 35 F CA 62.300 - 35 F HA 4.069 - 35 F CB 39.000 - 36 K N 118.900 - 36 K HN 7.930 - 36 K CA 59.700 - 36 K HA 4.059 - 36 K CB 32.600 - 36 K CG 25.400 - 37 L N 120.800 - 37 L HN 8.090 - 37 L CA 57.400 - 37 L HA 3.809 - 37 L CB 42.400 - 37 L CG 26.200 - 38 L N 120.000 - 38 L HN 8.560 - 38 L CA 57.500 - 38 L HA 4.139 - 38 L CB 39.700 - 38 L CG 26.000 - 39 H N 118.500 - 39 H HN 8.880 - 39 H CA 58.400 - 39 H HA 3.939 - 39 H CB 30.700 - 40 F N 120.300 - 40 F HN 7.980 - 40 F CA 62.300 - 40 F HA 3.789 - 40 F CB 38.100 - 41 F N 121.400 - 41 F HN 8.650 - 41 F CA 60.100 - 41 F HA 4.269 - 41 F CB 37.700 - 42 M N 113.400 - 42 M HN 8.650 - 42 M CA 59.100 - 42 M HA 3.659 - 42 M CB 34.100 - 42 M CG 33.200 - 43 T N 102.900 - 43 T HN 7.130 - 43 T CA 60.800 - 43 T HA 4.319 - 43 T CB 70.000 - 44 H N 121.200 - 44 H HN 7.460 - 44 H CA 54.400 - 44 H HA 4.889 - 44 H CB 27.700 - 45 P CA 64.100 - 45 P HA 5.179 - 45 P CB 32.800 - 45 P CG 26.900 - 46 E N 111.800 - 46 E HN 9.730 - 46 E CA 57.800 - 46 E HA 4.149 - 46 E CB 26.500 - 46 E CG 35.000 - 47 R N 120.000 - 47 R HN 7.870 - 47 R CA 55.000 - 47 R HA 4.699 - 47 R CB 32.600 - 47 R CG 26.700 - 48 V N 122.600 - 48 V HN 8.410 - 48 V CA 61.900 - 48 V HA 4.519 - 48 V CB 31.700 - 49 Y N 126.800 - 49 Y HN 9.480 - 49 Y CA 57.600 - 49 Y HA 5.249 - 49 Y CB 42.400 - 50 S N 117.800 - 50 S HN 9.290 - 50 S CA 56.400 - 50 S HA 5.199 - 50 S CB 65.600 - 51 R N 119.700 - 51 R HN 9.220 - 51 R CA 61.600 - 51 R HA 4.239 - 51 R CB 29.400 - 52 E N 117.600 - 52 E HN 8.840 - 52 E CA 60.100 - 52 E HA 4.099 - 52 E CB 29.000 - 52 E CG 36.300 - 53 Q N 118.300 - 53 Q HN 8.010 - 53 Q CA 58.600 - 53 Q HA 4.359 - 53 Q CB 29.200 - 54 L N 119.300 - 54 L HN 8.460 - 54 L CA 58.000 - 54 L HA 3.769 - 54 L CB 41.700 - 54 L CG 26.600 - 55 L N 120.200 - 55 L HN 8.620 - 55 L CA 58.400 - 55 L HA 4.499 - 55 L CB 41.200 - 55 L CG 26.600 - 56 N HN 7.810 - 56 N CA 56.000 - 56 N HA 4.409 - 56 N CB 38.500 - 57 H N 114.500 - 57 H HN 8.060 - 57 H CA 58.900 - 57 H HA 4.389 - 57 H CB 30.900 - 58 V N 116.900 - 58 V HN 8.310 - 58 V CA 64.200 - 58 V HA 3.719 - 58 V CB 30.600 - 69 T N 116.300 - 69 T HN 7.840 - 69 T CA 65.800 - 69 T HA 4.139 - 69 T CB 68.900 - 70 V N 120.300 - 70 V HN 7.750 - 70 V CA 66.700 - 70 V HA 3.709 - 70 V CB 31.300 - 71 D N 118.100 - 71 D HN 7.810 - 71 D CA 57.700 - 71 D HA 4.409 - 71 D CB 40.300 - 72 V N 119.200 - 72 V HN 8.040 - 72 V CA 66.100 - 72 V HA 3.809 - 72 V CB 31.600 - 73 H N 117.900 - 73 H HN 7.690 - 73 H CA 60.700 - 73 H HA 4.529 - 73 H CB 28.600 - 74 I N 122.500 - 74 I HN 8.730 - 74 I CA 62.900 - 74 I HA 3.989 - 74 I CB 34.700 - 75 R N 120.100 - 75 R HN 8.030 - 75 R CA 60.100 - 75 R HA 4.289 - 75 R CB 29.500 - 75 R CG 27.600 - 76 R N 119.100 - 76 R HN 8.140 - 76 R CA 59.700 - 76 R HA 4.269 - 76 R CB 30.300 - 76 R CG 27.600 - 77 L N 123.400 - 77 L HN 8.800 - 77 L CA 58.000 - 77 L HA 4.369 - 77 L CB 41.400 - 77 L CG 27.300 - 78 R N 117.200 - 78 R HN 8.720 - 78 R CA 61.500 - 78 R HA 3.879 - 78 R CB 29.800 - 78 R CG 29.600 - 79 K N 116.100 - 79 K HN 7.920 - 79 K CA 58.400 - 79 K HA 4.339 - 79 K CB 31.200 - 79 K CG 24.100 - 80 A N 121.000 - 80 A HN 7.950 - 80 A CA 54.000 - 80 A HA 4.509 - 80 A CB 18.500 - 81 L N 112.800 - 81 L HN 7.670 - 81 L CA 54.200 - 81 L HA 4.649 - 81 L CB 42.600 - 81 L CG 26.000 - 82 E N 122.700 - 82 E HN 7.720 - 82 E CA 60.300 - 82 E HA 4.579 - 82 E CB 28.300 - 82 E CG 36.600 - 83 P CA 67.200 - 83 P HA 4.529 - 83 P CB 30.900 - 83 P CG 27.900 - 84 G N 104.700 - 84 G HN 8.680 - 84 G CA 44.700 - 84 G HA2 4.430 - 84 G HA3 3.850 - 85 G N 107.600 - 85 G HN 8.460 - 85 G CA 45.300 - 85 G HA2 4.070 - 85 G HA3 4.070 - 86 H N 116.300 - 86 H HN 7.410 - 86 H CA 59.500 - 86 H HA 4.419 - 86 H CB 30.900 - 87 D HN 9.400 - 87 D CA 56.700 - 87 D HA 4.129 - 87 D CB 39.100 - 88 R N 115.700 - 88 R HN 6.990 - 88 R CA 57.000 - 88 R HA 4.219 - 88 R CB 29.500 - 88 R CG 26.400 - 89 M N 115.700 - 89 M HN 7.570 - 89 M CA 57.300 - 89 M HA 4.399 - 89 M CB 34.000 - 89 M CG 33.300 - 90 V N 116.200 - 90 V HN 7.170 - 90 V CA 61.500 - 90 V HA 4.119 - 90 V CB 30.900 - 91 Q N 128.300 - 91 Q HN 9.330 - 91 Q CA 55.100 - 91 Q HA 4.849 - 91 Q CB 29.600 - 92 T N 120.600 - 92 T HN 9.090 - 92 T CA 62.400 - 92 T HA 4.599 - 92 T CB 69.300 - 93 V N 129.700 - 93 V HN 8.740 - 93 V CA 61.100 - 93 V HA 4.319 - 93 V CB 31.100 - 94 R N 127.000 - 94 R HN 8.970 - 94 R CA 58.000 - 94 R HA 4.099 - 94 R CB 28.900 - 95 G CA 45.600 - 95 G HA2 4.270 - 95 G HA3 3.860 - 96 T N 112.500 - 96 T HN 8.100 - 96 T CA 63.200 - 96 T HA 4.629 - 96 T CB 70.600 - 97 G N 108.400 - 97 G HN 7.870 - 97 G CA 45.500 - 97 G HA2 4.400 - 97 G HA3 4.400 - 98 Y N 121.300 - 98 Y HN 9.340 - 98 Y CA 57.100 - 98 Y HA 5.899 - 98 Y CB 44.400 - 99 R N 119.100 - 99 R HN 9.180 - 99 R CA 54.100 - 99 R HA 5.419 - 99 R CB 36.200 - 99 R CG 26.400 - 100 F N 127.300 - 100 F HN 9.570 - 100 F CA 55.200 - 100 F HA 5.669 - 100 F CB 41.700 - 101 S N 121.300 - 101 S HN 8.900 - 101 S CA 55.400 - 101 S HA 5.139 - 101 S CB 65.100 - 102 T N 113.700 - 102 T HN 8.710 - 102 T CA 61.500 - 102 T HA 4.379 - 102 T CB 68.900 - 103 R N 123.300 - 103 R HN 8.430 - 103 R CA 55.400 - 103 R HA 4.449 - 103 R CB 29.900 - 103 R CG 26.500 - -S2 -5 0.609939868782 E -6 0.674960797733 V -7 0.780178325992 I -8 0.849196594826 E -9 0.79726791108 M -10 0.777569245277 Q -11 0.792557129467 G -12 0.864389099901 L -13 0.907843364196 S -14 0.889424248668 L -15 0.859698263494 D -16 0.79001465272 P -17 0.790096137367 T -18 0.794890848786 S -19 0.85955879813 H -20 0.878454145434 R -21 0.903817691538 V -22 0.900441462392 M -23 0.880484561029 A -24 0.84090093902 G -25 0.819252177389 E -26 0.827561130116 E -27 0.845679116751 P -28 0.852909386322 L -29 0.819683378036 E -30 0.79122719087 M -31 0.796181107331 G -32 0.838964557001 P -33 0.896720308608 T -34 0.916862102193 E -35 0.909280899985 F -36 0.88117439501 K -37 0.866313384271 L -38 0.87123170389 L -39 0.890384924877 H -40 0.90735178753 F -41 0.898805186521 F -42 0.880908747031 M -43 0.837383252804 T -44 0.826433222322 H -45 0.831949558164 P -46 0.850889837127 E -47 0.847564330897 R -48 0.846797582283 V -49 0.866081827254 Y -50 0.892264478775 S -51 0.899417340375 R -52 0.891677761761 E -53 0.876784955105 Q -54 0.873560050714 L -55 0.873524772019 L -56 0.876428975692 N -57 0.87159830525 H -58 0.857439372807 V -69 0.90532928589 T -70 0.907313413283 V -71 0.910440390348 D -72 0.895972410264 V -73 0.888152028488 H -74 0.867331656221 I -75 0.859795057803 R -76 0.858729530822 R -77 0.86796904818 L -78 0.877612094992 R -79 0.860154453153 K -80 0.860059690414 A -81 0.863137513055 L -82 0.881058849385 E -83 0.841588698904 P -84 0.815350180655 G -85 0.812752792057 G -86 0.854629360004 H -87 0.875079607408 D -88 0.836469947399 R -89 0.805263272487 M -90 0.780821397236 V -91 0.798417693872 Q -92 0.803599280078 T -93 0.79902691983 V -94 0.764011096727 R -95 0.737115227072 G -96 0.762881565592 T -97 0.825504282045 G -98 0.904947867467 Y -99 0.931871530102 R -100 0.926249572825 F -101 0.874435774162 S -102 0.739014480162 T -103 0.67841139001 R - -pH -6.80 diff --git a/train_model/shifts/4425.tab b/train_model/shifts/4425.tab deleted file mode 100644 index 9882e6a..0000000 --- a/train_model/shifts/4425.tab +++ /dev/null @@ -1,503 +0,0 @@ -REMARK 3 E HN 8.312 64.737 11.297 -REMARK 3 E HA 4.354 64.737 11.297 -REMARK 3 E CA 56.340 64.737 11.297 -REMARK 3 E N 119.678 64.737 11.297 -REMARK 4 I HN 8.078 49.060 11.297 -REMARK 4 I HA 4.221 49.060 11.297 -REMARK 4 I CA 61.248 49.060 11.297 -REMARK 4 I CB 38.896 49.060 11.297 -REMARK 4 I N 121.918 49.060 11.297 -REMARK 5 S HN 8.301 35.973 11.297 -REMARK 5 S HA 4.572 35.973 11.297 -REMARK 5 S CA 58.039 35.973 11.297 -REMARK 5 S CB 64.044 35.973 11.297 -REMARK 5 S N 119.987 35.973 11.297 -REMARK 6 G HN 8.108 22.947 11.297 -REMARK 6 G HA2 4.073 22.947 11.297 -REMARK 6 G HA3 3.997 22.947 11.297 -REMARK 6 G CA 44.264 22.947 11.297 -REMARK 6 G N 109.272 22.947 11.297 -REMARK 23 P HA 4.327 19.713 11.297 -REMARK 23 P CA 65.528 19.713 11.297 -REMARK 23 P CB 31.905 19.713 11.297 -REMARK 23 P CG 27.768 19.713 11.297 -REMARK 24 D HN 8.300 26.033 11.297 -REMARK 24 D HA 4.666 26.033 11.297 -REMARK 24 D CA 53.548 26.033 11.297 -REMARK 24 D CB 40.486 26.033 11.297 -REMARK 24 D N 114.374 26.033 11.297 -REMARK 25 A HN 7.353 19.513 11.297 -REMARK 25 A HA 4.538 19.513 11.297 -REMARK 25 A CA 50.817 19.513 11.297 -REMARK 25 A CB 22.113 19.513 11.297 -REMARK 25 A N 123.255 19.513 11.297 -REMARK 49 M HN 8.100 18.603 11.297 -REMARK 49 M HA 4.789 18.603 11.297 -REMARK 49 M CA 54.472 18.603 11.297 -REMARK 49 M CB 34.424 18.603 11.297 -REMARK 49 M CG 32.162 18.603 11.297 -REMARK 49 M N 119.876 18.603 11.297 -REMARK 50 M HN 8.749 19.557 11.297 -REMARK 50 M HA 4.469 19.557 11.297 -REMARK 50 M CA 54.253 19.557 11.297 -REMARK 50 M CB 31.827 19.557 11.297 -REMARK 50 M CG 32.484 19.557 11.297 -REMARK 50 M N 122.570 19.557 11.297 - -DATA SEQUENCE AAEISGHIVR SPMVGTFYRT PSPDAKAFIE VGQKVNVGDT LCIVEAMKMM -DATA SEQUENCE NQIEADKSGT VKAILVESGQ PVEFDEPLVV IE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 A HN 8.285 - 1 A HA 4.331 - 1 A CA 52.496 - 1 A CB 19.138 - 1 A N 123.455 - 2 A HN 8.211 - 2 A HA 4.306 - 2 A CA 52.601 - 2 A CB 19.268 - 2 A N 122.605 - 7 H HN 8.849 - 7 H HA 4.850 - 7 H CA 55.230 - 7 H CB 29.201 - 7 H N 119.678 - 8 I HN 8.503 - 8 I HA 4.441 - 8 I CA 60.576 - 8 I CB 39.133 - 8 I N 128.135 - 9 V HN 9.026 - 9 V HA 4.100 - 9 V CA 62.254 - 9 V CB 32.506 - 9 V N 128.628 - 10 R HN 8.843 - 10 R HA 4.824 - 10 R CA 54.156 - 10 R CB 32.884 - 10 R CG 29.740 - 10 R N 128.860 - 11 S HN 8.516 - 11 S HA 4.538 - 11 S CA 56.095 - 11 S CB 64.566 - 11 S N 113.267 - 12 P HA 4.879 - 12 P CA 63.335 - 12 P CB 31.905 - 12 P CG 26.477 - 13 M HN 7.847 - 13 M HA 4.988 - 13 M CA 55.200 - 13 M CB 34.973 - 13 M CG 30.344 - 13 M N 114.903 - 14 V HN 8.172 - 14 V HA 4.410 - 14 V CA 61.595 - 14 V CB 32.769 - 14 V N 121.387 - 15 G HN 8.010 - 15 G HA2 4.244 - 15 G HA3 4.244 - 15 G CA 46.328 - 15 G N 112.719 - 16 T HN 9.082 - 16 T HA 4.729 - 16 T CA 62.747 - 16 T CB 70.279 - 16 T N 120.291 - 17 F HN 8.798 - 17 F HA 5.004 - 17 F CA 57.896 - 17 F CB 42.179 - 17 F N 129.687 - 18 Y HN 8.912 - 18 Y HA 4.859 - 18 Y CA 58.129 - 18 Y CB 43.068 - 18 Y N 122.703 - 19 R HN 8.565 - 19 R HA 4.264 - 19 R CA 55.413 - 19 R CB 31.604 - 19 R CG 26.948 - 19 R N 117.779 - 20 T HN 7.556 - 20 T HA 4.446 - 20 T CA 56.879 - 20 T CB 69.819 - 20 T N 109.187 - 21 P HA 4.315 - 21 P CA 63.617 - 21 P CB 31.546 - 21 P CG 26.388 - 22 S HN 7.179 - 22 S HA 4.646 - 22 S CA 56.530 - 22 S CB 63.037 - 22 S N 112.455 - 26 K HN 8.073 - 26 K HA 4.205 - 26 K CA 55.788 - 26 K CG 24.524 - 26 K N 119.155 - 27 A HN 8.471 - 27 A HA 4.034 - 27 A CA 52.273 - 27 A CB 19.168 - 27 A N 123.244 - 28 F HN 7.448 - 28 F HA 4.260 - 28 F CA 61.603 - 28 F CB 40.190 - 28 F N 117.638 - 29 I HN 7.677 - 29 I HA 5.229 - 29 I CA 58.356 - 29 I CB 44.234 - 29 I N 105.957 - 30 E HN 7.297 - 30 E HA 4.594 - 30 E CA 53.630 - 30 E CB 33.277 - 30 E CG 34.607 - 30 E N 116.977 - 31 V HN 9.075 - 31 V HA 3.448 - 31 V CA 66.024 - 31 V CB 31.306 - 31 V N 121.987 - 32 G HN 9.326 - 32 G HA2 4.529 - 32 G HA3 3.615 - 32 G CA 44.675 - 32 G N 116.314 - 33 Q HN 7.903 - 33 Q HA 4.447 - 33 Q CA 56.180 - 33 Q CB 31.372 - 33 Q CG 33.664 - 33 Q N 121.568 - 34 K HN 8.759 - 34 K HA 5.000 - 34 K CA 56.170 - 34 K CB 32.709 - 34 K CG 25.128 - 34 K N 125.355 - 35 V HN 9.257 - 35 V HA 4.873 - 35 V CA 58.924 - 35 V CB 35.493 - 35 V N 117.466 - 36 N HN 9.078 - 36 N HA 5.097 - 36 N CA 50.823 - 36 N CB 41.591 - 36 N N 122.548 - 37 V HN 8.113 - 37 V HA 3.188 - 37 V CA 64.994 - 37 V CB 31.248 - 37 V N 120.196 - 38 G HN 8.957 - 38 G HA2 4.506 - 38 G HA3 3.700 - 38 G CA 44.558 - 38 G N 116.115 - 39 D HN 8.206 - 39 D HA 4.656 - 39 D CA 54.837 - 39 D CB 40.626 - 39 D N 122.225 - 40 T HN 8.827 - 40 T HA 3.904 - 40 T CA 65.090 - 40 T CB 68.864 - 40 T N 120.315 - 41 L HN 9.242 - 41 L HA 4.538 - 41 L CA 55.067 - 41 L CB 45.001 - 41 L CG 26.633 - 41 L N 122.614 - 42 C HN 7.517 - 42 C HA 4.602 - 42 C CA 55.930 - 42 C CB 29.215 - 42 C N 108.934 - 43 I HN 8.439 - 43 I HA 5.185 - 43 I CA 58.494 - 43 I CB 43.081 - 43 I N 118.558 - 44 V HN 8.742 - 44 V HA 4.833 - 44 V CA 62.073 - 44 V CB 34.382 - 44 V N 123.663 - 45 E HN 9.956 - 45 E HA 5.369 - 45 E CA 54.865 - 45 E CB 31.573 - 45 E N 132.132 - 46 A HN 8.828 - 46 A HA 4.797 - 46 A CA 52.397 - 46 A CB 22.349 - 46 A N 130.068 - 47 M HN 9.573 - 47 M HA 4.163 - 47 M CA 56.551 - 47 M CG 32.614 - 47 M N 122.372 - 48 K HN 8.858 - 48 K HA 3.917 - 48 K CA 57.642 - 48 K CB 30.008 - 48 K CG 25.385 - 48 K N 110.283 - 51 N HN 7.962 - 51 N HA 4.803 - 51 N CA 53.692 - 51 N CB 39.760 - 51 N N 122.428 - 52 Q HN 9.067 - 52 Q HA 4.337 - 52 Q CA 56.418 - 52 Q CB 28.727 - 52 Q CG 34.675 - 52 Q N 124.316 - 53 I HN 8.390 - 53 I HA 4.327 - 53 I CA 58.914 - 53 I CB 35.727 - 53 I N 126.338 - 54 E HN 8.811 - 54 E HA 5.035 - 54 E CA 53.654 - 54 E CB 31.318 - 54 E CG 33.697 - 54 E N 126.533 - 55 A HN 9.027 - 55 A HA 4.046 - 55 A CA 53.659 - 55 A CB 18.432 - 55 A N 122.306 - 56 D HN 8.704 - 56 D HA 4.716 - 56 D CA 52.909 - 56 D CB 39.552 - 56 D N 122.031 - 57 K HN 7.324 - 57 K HA 4.232 - 57 K CA 54.991 - 57 K CB 36.239 - 57 K CG 24.181 - 57 K N 120.178 - 58 S HN 8.337 - 58 S HA 4.785 - 58 S CA 56.662 - 58 S CB 64.355 - 58 S N 117.257 - 59 G HN 8.385 - 59 G HA2 4.329 - 59 G HA3 3.984 - 59 G CA 45.733 - 59 G N 109.849 - 60 T HN 9.193 - 60 T HA 4.969 - 60 T CA 61.841 - 60 T CB 70.515 - 60 T N 119.332 - 61 V HN 9.134 - 61 V HA 3.992 - 61 V CA 64.551 - 61 V CB 31.308 - 61 V N 126.384 - 62 K HN 9.330 - 62 K HA 4.550 - 62 K CA 55.937 - 62 K CB 34.379 - 62 K CG 24.416 - 62 K N 133.043 - 63 A HN 7.668 - 63 A HA 4.571 - 63 A CA 52.245 - 63 A CB 22.209 - 63 A N 117.170 - 64 I HN 8.899 - 64 I HA 4.472 - 64 I CA 62.393 - 64 I CB 39.579 - 64 I N 123.005 - 65 L HN 8.373 - 65 L HA 4.196 - 65 L CA 56.797 - 65 L CB 42.308 - 65 L CG 27.509 - 65 L N 124.226 - 66 V HN 6.714 - 66 V HA 4.170 - 66 V CA 59.927 - 66 V CB 34.647 - 66 V N 116.185 - 67 E HN 8.129 - 67 E HA 4.598 - 67 E CA 54.984 - 67 E CB 31.092 - 67 E CG 35.673 - 67 E N 123.597 - 68 S HN 9.008 - 68 S HA 4.455 - 68 S CA 61.194 - 68 S CB 63.743 - 68 S N 116.261 - 69 G HN 9.713 - 69 G HA2 4.435 - 69 G HA3 3.224 - 69 G CA 45.026 - 69 G N 115.103 - 70 Q HN 7.774 - 70 Q HA 4.765 - 70 Q CA 53.706 - 70 Q CB 29.307 - 70 Q CG 34.231 - 70 Q N 120.848 - 71 P HA 5.120 - 71 P CA 62.599 - 71 P CB 32.361 - 71 P CG 27.350 - 72 V HN 9.187 - 72 V HA 5.080 - 72 V CA 58.484 - 72 V CB 36.181 - 72 V N 114.072 - 73 E HN 8.197 - 73 E N 120.481 - 74 F HN 8.276 - 74 F HA 3.711 - 74 F CA 60.039 - 74 F CB 39.046 - 74 F N 120.749 - 75 D HN 8.541 - 75 D HA 3.994 - 75 D CA 55.115 - 75 D CB 40.067 - 75 D N 125.436 - 76 E HN 7.692 - 76 E HA 4.398 - 76 E CA 54.788 - 76 E CB 30.952 - 76 E N 122.217 - 77 P HA 4.467 - 77 P CG 27.407 - 78 L HN 8.957 - 78 L HA 4.614 - 78 L CA 56.242 - 78 L CB 45.437 - 78 L CG 26.258 - 78 L N 120.677 - 79 V HN 7.383 - 79 V HA 4.832 - 79 V CA 60.099 - 79 V CB 38.174 - 79 V N 115.626 - 80 V HN 8.688 - 80 V HA 4.917 - 80 V CA 61.246 - 80 V CB 33.572 - 80 V N 125.670 - 81 I HN 9.490 - 81 I HA 4.817 - 81 I CA 59.930 - 81 I CB 41.902 - 81 I N 130.155 - 82 E HN 9.277 - 82 E HA 4.550 - 82 E CA 57.866 - 82 E CB 33.028 - 82 E CG 36.441 - 82 E N 133.120 - -S2 -1 0.184327856541 A -2 0.196155940485 A -7 0.580602540871 H -8 0.680625197107 I -9 0.721333923085 V -10 0.776266373383 R -11 0.770651283793 S -12 0.788173461021 P -13 0.778505881753 M -14 0.783972836208 V -15 0.790808234932 G -16 0.813119287372 T -17 0.809521915644 F -18 0.796445932753 Y -19 0.764637216566 R -20 0.742923324167 T -21 0.686447084945 P -22 0.638789131754 S -26 0.53753688488 K -27 0.655173320735 A -28 0.846409758537 F -29 0.923752461311 I -30 0.917047260629 E -31 0.885884560413 V -32 0.831494411187 G -33 0.822175796418 Q -34 0.837291749304 K -35 0.884061285469 V -36 0.885594141483 N -37 0.873476608285 V -38 0.860673531878 G -39 0.85576948586 D -40 0.861912538761 T -41 0.870580918801 L -42 0.890773181167 C -43 0.906242336603 I -44 0.90304965119 V -45 0.894075033283 E -46 0.873666718216 A -47 0.862028636971 M -48 0.85178793072 K -51 0.723281164669 N -52 0.742559619099 Q -53 0.804950006197 I -54 0.828595253627 E -55 0.794743211232 A -56 0.762131844395 D -57 0.747333213472 K -58 0.749818648199 S -59 0.753128481766 G -60 0.779272275276 T -61 0.80844373187 V -62 0.83035704717 K -63 0.821477747374 A -64 0.81557078663 I -65 0.804247949248 L -66 0.802819335485 V -67 0.799632562258 E -68 0.800950500508 S -69 0.807417075492 G -70 0.835381246649 Q -71 0.879346165031 P -72 0.91961482219 V -73 0.925967951452 E -74 0.899592865275 F -75 0.848511618434 D -76 0.77170764462 E -77 0.77234555541 P -78 0.783363875067 L -79 0.82792042684 V -80 0.816814193252 V -81 0.817369022951 I -82 0.82302753447 E - -pH -6.80 diff --git a/train_model/shifts/4437.tab b/train_model/shifts/4437.tab deleted file mode 100644 index 86d1e18..0000000 --- a/train_model/shifts/4437.tab +++ /dev/null @@ -1,658 +0,0 @@ -REMARK 1 N HN 8.290 19.773 11.427 -REMARK 1 N HA 4.600 19.773 11.427 -REMARK 1 N CA 55.500 19.773 11.427 -REMARK 1 N CB 40.900 19.773 11.427 -REMARK 1 N N 125.800 19.773 11.427 -REMARK 2 I HN 8.290 18.810 11.427 -REMARK 2 I HA 4.250 18.810 11.427 -REMARK 2 I C 173.800 18.810 11.427 -REMARK 2 I CA 62.200 18.810 11.427 -REMARK 2 I CB 38.700 18.810 11.427 -REMARK 2 I N 121.100 18.810 11.427 - -DATA SEQUENCE NISQHQcVKK QcPQNSGcFR HLDEREEcKc LLNYKQEGDK cVENPNPTcN -DATA SEQUENCE ENNGGcDADA KcTEEDSGSN GKKITcEcTK PDSYPLFDGI FcS - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 S HN 8.470 - 3 S HA 4.200 - 3 S CA 60.900 - 3 S CB 63.300 - 3 S N 119.300 - 4 Q HN 8.320 - 4 Q HA 4.020 - 4 Q CA 57.700 - 4 Q CB 27.900 - 4 Q CG 32.700 - 4 Q N 121.600 - 5 H HA 5.090 - 5 H C 175.700 - 5 H CA 54.800 - 5 H CB 29.200 - 6 Q HA 4.430 - 6 Q C 175.700 - 6 Q CA 55.100 - 6 Q CB 28.800 - 6 Q CG 33.800 - 7 c HN 9.180 - 7 c HA 4.090 - 7 c C 174.400 - 7 c CA 56.600 - 7 c CB 42.300 - 7 c N 124.500 - 8 V HN 10.420 - 8 V HA 4.330 - 8 V C 176.600 - 8 V CA 62.500 - 8 V CB 34.400 - 8 V N 119.100 - 9 K HN 9.420 - 9 K HA 4.510 - 9 K CA 57.700 - 9 K N 124.100 - 10 K HN 8.940 - 10 K HA 4.060 - 10 K CA 57.100 - 10 K CB 34.300 - 10 K CG 25.600 - 10 K N 122.400 - 11 Q HA 4.470 - 11 Q CA 54.400 - 11 Q CB 28.700 - 11 Q CG 33.800 - 12 c HA 5.090 - 12 c CA 52.400 - 12 c CB 37.200 - 13 P HA 4.550 - 13 P C 176.400 - 13 P CA 62.600 - 13 P CB 33.000 - 13 P CG 27.500 - 14 Q HN 8.480 - 14 Q HA 4.010 - 14 Q C 176.600 - 14 Q CA 57.400 - 14 Q CB 28.600 - 14 Q CG 33.800 - 14 Q N 120.500 - 15 N HN 8.930 - 15 N HA 3.770 - 15 N C 171.900 - 15 N CA 54.600 - 15 N CB 36.300 - 15 N N 115.800 - 16 S HN 7.340 - 16 S HA 4.930 - 16 S C 173.500 - 16 S CA 57.500 - 16 S CB 67.900 - 16 S N 109.900 - 17 G HN 8.920 - 17 G HA2 3.830 - 17 G HA3 2.060 - 17 G CA 42.600 - 17 G N 108.500 - 18 c HN 7.010 - 18 c HA 5.630 - 18 c C 172.500 - 18 c CA 55.800 - 18 c CB 43.200 - 18 c N 120.500 - 19 F HN 9.120 - 19 F HA 4.430 - 19 F C 172.300 - 19 F CA 57.000 - 19 F CB 41.700 - 19 F N 132.000 - 20 R HN 7.760 - 20 R HA 4.830 - 20 R C 174.700 - 20 R CA 54.300 - 20 R CB 32.300 - 20 R CG 28.000 - 20 R N 129.400 - 21 H HN 9.300 - 21 H HA 4.500 - 21 H C 177.600 - 21 H CA 56.400 - 21 H CB 32.200 - 21 H N 125.900 - 22 L HN 9.300 - 22 L HA 4.110 - 22 L C 177.700 - 22 L CA 57.700 - 22 L CB 40.800 - 22 L CG 27.600 - 22 L N 122.000 - 23 D HN 7.860 - 23 D HA 4.520 - 23 D C 176.800 - 23 D CA 53.600 - 23 D CB 39.700 - 23 D N 116.900 - 24 E HN 8.010 - 24 E HA 3.630 - 24 E C 176.100 - 24 E CA 59.400 - 24 E CB 27.500 - 24 E CG 37.000 - 24 E N 110.300 - 25 R HN 8.040 - 25 R HA 4.240 - 25 R C 175.600 - 25 R CA 57.800 - 25 R CB 31.000 - 25 R CG 28.300 - 25 R N 121.900 - 26 E HN 8.690 - 26 E HA 5.400 - 26 E C 173.600 - 26 E CA 55.600 - 26 E CB 31.500 - 26 E CG 37.900 - 26 E N 124.300 - 27 E HN 9.070 - 27 E HA 4.840 - 27 E C 174.500 - 27 E CA 54.600 - 27 E CB 34.800 - 27 E CG 36.500 - 27 E N 123.900 - 28 c HN 8.880 - 28 c HA 5.650 - 28 c C 175.500 - 28 c CA 53.000 - 28 c CB 40.900 - 28 c N 122.000 - 29 K HN 8.760 - 29 K HA 4.560 - 29 K C 174.600 - 29 K CA 56.400 - 29 K CB 38.400 - 29 K CG 25.800 - 29 K N 124.000 - 30 c HN 8.780 - 30 c HA 4.650 - 30 c C 173.300 - 30 c CA 54.600 - 30 c CB 35.900 - 30 c N 121.700 - 31 L HN 7.810 - 31 L HA 4.230 - 31 L C 176.200 - 31 L CA 54.800 - 31 L CB 42.500 - 31 L CG 27.100 - 31 L N 119.200 - 32 L HN 8.910 - 32 L HA 4.260 - 32 L C 179.000 - 32 L CA 56.400 - 32 L CB 42.100 - 32 L CG 26.900 - 32 L N 118.400 - 33 N HN 8.840 - 33 N HA 3.900 - 33 N C 173.800 - 33 N CA 56.900 - 33 N CB 37.300 - 33 N N 110.800 - 34 Y HN 8.610 - 34 Y HA 5.020 - 34 Y C 174.700 - 34 Y CA 57.600 - 34 Y CB 41.000 - 34 Y N 118.600 - 35 K HN 9.990 - 35 K HA 4.840 - 35 K C 174.100 - 35 K CA 54.200 - 35 K CB 36.300 - 35 K CG 24.100 - 35 K N 119.700 - 36 Q HN 8.770 - 36 Q HA 4.670 - 36 Q C 176.300 - 36 Q CA 56.700 - 36 Q CB 28.600 - 36 Q CG 33.700 - 36 Q N 124.900 - 37 E HN 8.960 - 37 E HA 4.510 - 37 E C 176.200 - 37 E CA 56.000 - 37 E CB 31.900 - 37 E CG 36.600 - 37 E N 130.200 - 38 G HN 9.200 - 38 G HA2 3.690 - 38 G HA3 4.050 - 38 G C 174.700 - 38 G CA 47.400 - 38 G N 118.400 - 39 D HN 8.810 - 39 D HA 4.690 - 39 D C 175.200 - 39 D CA 54.200 - 39 D CB 41.000 - 39 D N 127.100 - 40 K HN 7.860 - 40 K HA 4.710 - 40 K C 175.400 - 40 K CA 54.800 - 40 K CB 36.300 - 40 K CG 24.900 - 40 K N 118.000 - 41 c HN 8.950 - 41 c HA 5.290 - 41 c C 174.400 - 41 c CA 55.000 - 41 c CB 41.900 - 41 c N 119.800 - 42 V HN 9.350 - 42 V HA 4.880 - 42 V C 175.600 - 42 V CA 59.200 - 42 V CB 35.200 - 42 V N 118.700 - 43 E HN 9.180 - 43 E HA 3.340 - 43 E C 175.400 - 43 E CA 59.000 - 43 E CB 29.800 - 43 E CG 36.800 - 43 E N 123.400 - 44 N HN 8.250 - 44 N HA 4.950 - 44 N CA 48.500 - 44 N CB 39.200 - 44 N N 120.200 - 45 P HA 4.400 - 45 P C 176.200 - 45 P CA 63.700 - 45 P CB 32.600 - 45 P CG 26.800 - 46 N HN 7.470 - 46 N HA 5.090 - 46 N CA 51.600 - 46 N CB 40.100 - 46 N N 114.000 - 47 P HA 4.340 - 47 P C 175.500 - 47 P CA 63.700 - 47 P CB 32.400 - 47 P CG 27.500 - 48 T HN 8.280 - 48 T HA 4.680 - 48 T C 174.500 - 48 T CA 59.100 - 48 T CB 69.900 - 48 T N 112.400 - 49 c HN 9.350 - 49 c HA 4.440 - 49 c C 175.800 - 49 c CA 55.500 - 49 c CB 37.700 - 49 c N 125.300 - 50 N HN 8.360 - 50 N HA 4.600 - 50 N C 174.400 - 50 N CA 54.800 - 50 N CB 38.900 - 50 N N 116.400 - 51 E HN 7.430 - 51 E HA 4.640 - 51 E C 176.100 - 51 E CA 55.300 - 51 E CB 31.500 - 51 E CG 36.100 - 51 E N 119.200 - 52 N HN 9.570 - 52 N HA 4.450 - 52 N C 176.400 - 52 N CA 54.200 - 52 N CB 37.800 - 52 N N 125.400 - 53 N HN 9.310 - 53 N HA 4.640 - 53 N C 176.200 - 53 N CA 54.100 - 53 N CB 39.200 - 53 N N 119.300 - 54 G HN 7.920 - 54 G HA2 4.280 - 54 G HA3 3.670 - 54 G C 173.000 - 54 G CA 46.300 - 54 G N 106.300 - 55 G HN 8.060 - 55 G HA2 4.390 - 55 G HA3 3.470 - 55 G C 175.100 - 55 G CA 44.400 - 55 G N 105.300 - 56 c HN 7.770 - 56 c HA 4.390 - 56 c C 175.200 - 56 c CA 53.100 - 56 c CB 36.600 - 56 c N 117.600 - 57 D HN 8.370 - 57 D HA 3.980 - 57 D C 176.000 - 57 D CA 56.000 - 57 D CB 45.000 - 57 D N 122.300 - 58 A HN 8.480 - 58 A HA 3.980 - 58 A C 178.900 - 58 A CA 55.600 - 58 A CB 19.100 - 58 A N 127.200 - 59 D HN 9.110 - 59 D HA 4.900 - 59 D C 174.600 - 59 D CA 53.900 - 59 D CB 40.700 - 59 D N 116.700 - 60 A HN 7.940 - 60 A HA 5.130 - 60 A C 176.300 - 60 A CA 50.500 - 60 A CB 21.300 - 60 A N 121.900 - 61 K HN 9.060 - 61 K HA 4.540 - 61 K C 175.700 - 61 K CA 55.100 - 61 K CB 34.100 - 61 K CG 24.600 - 61 K N 122.500 - 62 c HN 9.190 - 62 c HA 5.320 - 62 c C 174.500 - 62 c CA 56.100 - 62 c CB 37.600 - 62 c N 131.500 - 63 T HN 9.230 - 63 T HA 4.510 - 63 T C 172.200 - 63 T CA 62.800 - 63 T CB 71.500 - 63 T N 125.900 - 64 E HN 8.610 - 64 E HA 5.120 - 64 E CA 54.400 - 64 E CB 32.000 - 64 E CG 36.800 - 64 E N 123.000 - 65 E HN 8.760 - 65 E HA 4.600 - 65 E CA 55.100 - 65 E CB 32.900 - 65 E CG 36.100 - 65 E N 123.000 - 66 D HN 8.790 - 66 D HA 4.800 - 66 D C 176.400 - 66 D CA 54.800 - 66 D CB 41.200 - 66 D N 123.900 - 67 S HN 8.380 - 67 S HA 4.550 - 67 S C 175.400 - 67 S CA 58.000 - 67 S CB 64.600 - 67 S N 119.100 - 68 G HN 8.650 - 68 G HA2 4.130 - 68 G HA3 3.850 - 68 G C 175.000 - 68 G CA 46.000 - 68 G N 112.200 - 69 S HN 8.580 - 69 S HA 4.420 - 69 S C 174.800 - 69 S CA 59.100 - 69 S CB 63.400 - 69 S N 117.700 - 70 N HN 8.390 - 70 N HA 4.740 - 70 N CA 53.800 - 70 N CB 38.900 - 70 N N 118.400 - 71 G HN 7.880 - 71 G HA2 4.070 - 71 G HA3 4.070 - 71 G C 173.700 - 71 G CA 45.000 - 71 G N 108.100 - 72 K HN 8.390 - 72 K HA 4.840 - 72 K C 173.700 - 72 K CA 55.400 - 72 K CB 35.000 - 72 K CG 24.900 - 72 K N 120.800 - 73 K HN 8.810 - 73 K HA 4.640 - 73 K C 175.300 - 73 K CA 55.000 - 73 K CB 35.400 - 73 K CG 24.600 - 73 K N 122.600 - 74 I HN 8.540 - 74 I HA 4.830 - 74 I C 176.200 - 74 I CA 58.400 - 74 I CB 38.400 - 74 I N 126.800 - 75 T HN 8.880 - 75 T HA 4.510 - 75 T C 172.400 - 75 T CA 61.200 - 75 T CB 71.500 - 75 T N 120.300 - 76 c HN 8.820 - 76 c HA 5.530 - 76 c C 174.700 - 76 c CA 52.200 - 76 c CB 40.600 - 76 c N 121.500 - 77 E HN 8.640 - 77 E HA 4.740 - 77 E C 175.700 - 77 E CA 54.700 - 77 E CB 33.100 - 77 E CG 36.100 - 77 E N 123.000 - 78 c HN 9.710 - 78 c HA 4.480 - 78 c C 175.800 - 78 c CA 57.400 - 78 c CB 39.200 - 78 c N 129.100 - 79 T HN 8.200 - 79 T HA 4.250 - 79 T C 176.200 - 79 T CA 63.400 - 79 T CB 70.100 - 79 T N 114.700 - 80 K HN 8.560 - 80 K HA 4.500 - 80 K CA 55.400 - 80 K CB 30.900 - 80 K CG 25.600 - 80 K N 124.800 - 81 P HA 4.260 - 81 P C 176.900 - 81 P CA 64.200 - 81 P CB 31.900 - 81 P CG 27.800 - 82 D HN 8.780 - 82 D HA 4.250 - 82 D CA 55.100 - 82 D CB 40.000 - 82 D N 117.900 - 83 S HN 7.390 - 83 S HA 4.470 - 83 S C 175.400 - 83 S CA 57.400 - 83 S CB 65.900 - 83 S N 112.900 - 84 Y HN 8.720 - 84 Y HA 5.010 - 84 Y CA 54.600 - 84 Y CB 39.700 - 84 Y N 122.200 - 85 P HA 5.090 - 85 P C 176.900 - 85 P CA 62.900 - 85 P CB 32.800 - 85 P CG 27.300 - 86 L HN 8.510 - 86 L HA 4.770 - 86 L C 177.900 - 86 L CA 54.500 - 86 L CB 44.800 - 86 L CG 29.000 - 86 L N 120.200 - 87 F HN 9.290 - 87 F HA 4.160 - 87 F C 176.400 - 87 F CA 59.300 - 87 F CB 36.900 - 87 F N 122.600 - 88 D HN 8.930 - 88 D HA 4.330 - 88 D C 175.200 - 88 D CA 56.300 - 88 D CB 39.900 - 88 D N 111.300 - 89 G HN 7.870 - 89 G HA2 3.480 - 89 G HA3 4.080 - 89 G C 174.700 - 89 G CA 46.000 - 89 G N 102.000 - 90 I HN 7.170 - 90 I HA 4.390 - 90 I C 175.100 - 90 I CA 64.200 - 90 I CB 35.900 - 90 I N 113.300 - 91 F HN 7.430 - 91 F HA 5.150 - 91 F C 175.100 - 91 F CA 56.500 - 91 F CB 44.300 - 91 F N 114.000 - 92 c HN 7.860 - 92 c HA 5.180 - 92 c C 174.100 - 92 c CA 54.100 - 92 c CB 44.700 - 92 c N 119.000 - 93 S HN 9.260 - 93 S HA 4.230 - 93 S CA 60.400 - 93 S CB 63.700 - 93 S N 118.300 - -S2 -3 0.67436713088 S -4 0.691400835234 Q -5 0.730747979359 H -6 0.772562481178 Q -7 0.805698450857 C -8 0.782385955773 V -9 0.745157669177 K -10 0.737157432463 K -11 0.755691535854 Q -12 0.79343156656 C -13 0.805460462495 P -14 0.835894266496 Q -15 0.877815655057 N -16 0.911631206071 S -17 0.928094912279 G -18 0.926607754126 C -19 0.913305059789 F -20 0.894266000645 R -21 0.868873472318 H -22 0.857121027922 L -23 0.842124668925 D -24 0.849477140435 E -25 0.844584912009 R -26 0.873174867557 E -27 0.884595486329 E -28 0.906688010794 C -29 0.870368839173 K -30 0.842753173371 C -31 0.827484561768 L -32 0.844728742832 L -33 0.874143810601 N -34 0.877623795366 Y -35 0.869032808063 K -36 0.828448206787 Q -37 0.807568764484 E -38 0.805793459081 G -39 0.833207051301 D -40 0.867721707994 K -41 0.892561486259 C -42 0.89481977 V -43 0.851722884434 E -44 0.769741819085 N -45 0.710335578589 P -46 0.703615745942 N -47 0.750091382154 P -48 0.803891931978 T -49 0.827494407854 C -50 0.812028268295 N -51 0.777212521588 E -52 0.760691746914 N -53 0.756107792596 N -54 0.796675987061 G -55 0.834046889741 G -56 0.879093202194 C -57 0.874529473494 D -58 0.859439248746 A -59 0.839881010741 D -60 0.854315903519 A -61 0.867125811241 K -62 0.889883126265 C -63 0.877604098804 T -64 0.859028770568 E -65 0.803862747495 E -66 0.744516584139 D -67 0.654674253986 S -68 0.588351148848 G -69 0.526840729016 S -70 0.564261370935 N -71 0.637209178056 G -72 0.776638235692 K -73 0.825795920283 K -74 0.865951772117 I -75 0.872721771774 T -76 0.891809423624 C -77 0.860299750564 E -78 0.831714751953 C -79 0.742045524677 T -80 0.709771913333 K -81 0.699544341565 P -82 0.75738284226 D -83 0.791533494571 S -84 0.811454202366 Y -85 0.812842315587 P -86 0.827153671769 L -87 0.832077923329 F -88 0.845573766382 D -89 0.847676124366 G -90 0.841071362718 I -91 0.830252968988 F -92 0.821951773031 C -93 0.827074405206 S - -pH -6.50 diff --git a/train_model/shifts/4438.tab b/train_model/shifts/4438.tab deleted file mode 100644 index 2497145..0000000 --- a/train_model/shifts/4438.tab +++ /dev/null @@ -1,616 +0,0 @@ -REMARK SHIFT outlier: 8 K N, SPARTA prediction error 11.45 ppm -REMARK SHIFT outlier: 24 G HA3, SPARTA prediction error 1.46067 ppm -REMARK SHIFT outlier: 109 M CA, SPARTA prediction error -9.1383 ppm - -DATA SEQUENCE SSASDGFKAN LVFKEIEKKL EEEGEQFVKK IGGIFAFKVK DGPGGKEATW -DATA SEQUENCE VVDVKNGKGS VLPNSDKKAD CTITMADSDF LALMTGKMNP QSAFFQGKLK -DATA SEQUENCE ITGNMGLAMK LQNLQLQPGN AKL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 7 F N 122.451 - 7 F HN 8.030 - 7 F CA 58.400 - 7 F HA 4.450 - 7 F CB 38.000 - 8 K HN 12.220 - 8 K CA 59.100 - 8 K HA 4.110 - 8 K CB 31.600 - 9 A N 121.951 - 9 A HN 10.700 - 9 A CA 54.500 - 9 A HA 3.700 - 9 A CB 19.900 - 10 N N 115.751 - 10 N HN 7.570 - 10 N CA 57.100 - 10 N HA 4.390 - 10 N CB 39.400 - 11 L N 119.151 - 11 L HN 7.550 - 11 L CA 57.700 - 11 L HA 4.010 - 11 L CB 41.500 - 12 V N 119.151 - 12 V HN 6.750 - 12 V CA 65.000 - 12 V HA 3.320 - 12 V CB 31.200 - 13 F N 118.651 - 13 F HN 7.620 - 13 F CA 63.600 - 13 F HA 3.890 - 13 F CB 37.800 - 14 K N 121.951 - 14 K HN 8.040 - 14 K CA 59.100 - 14 K HA 4.250 - 14 K CB 31.500 - 15 E N 121.051 - 15 E HN 7.320 - 15 E CA 58.800 - 15 E HA 4.160 - 15 E CB 29.000 - 16 I N 122.951 - 16 I HN 8.370 - 16 I CA 65.900 - 16 I HA 3.430 - 16 I CB 37.700 - 17 E N 121.551 - 17 E HN 8.450 - 17 E CA 60.300 - 17 E HA 3.770 - 17 E CB 29.900 - 18 K N 120.551 - 18 K HN 7.450 - 18 K CA 59.000 - 18 K HA 4.120 - 18 K CB 32.200 - 19 K N 121.551 - 19 K HN 7.910 - 19 K CA 58.400 - 19 K HA 4.160 - 19 K CB 31.600 - 20 L N 119.551 - 20 L HN 8.460 - 20 L CA 56.800 - 20 L HA 3.940 - 20 L CB 39.600 - 21 E N 122.651 - 21 E HN 8.050 - 21 E CA 59.500 - 21 E HA 4.040 - 21 E CB 29.200 - 22 E N 118.351 - 22 E HN 7.700 - 22 E CA 58.400 - 22 E HA 4.300 - 22 E CB 31.200 - 23 E N 118.151 - 23 E HN 8.630 - 23 E CA 55.800 - 23 E HA 4.870 - 23 E CB 31.300 - 24 G N 112.051 - 24 G HN 8.220 - 24 G CA 49.900 - 24 G HA2 3.880 - 25 E N 121.551 - 25 E HN 9.380 - 25 E CA 60.000 - 25 E HA 4.080 - 25 E CB 29.200 - 26 Q N 118.451 - 26 Q HN 8.000 - 26 Q CA 58.100 - 26 Q HA 4.100 - 26 Q CB 28.300 - 27 F N 121.151 - 27 F HN 7.690 - 27 F CA 62.100 - 27 F HA 4.130 - 27 F CB 39.300 - 28 V N 121.951 - 28 V HN 8.490 - 28 V CA 65.500 - 28 V HA 3.870 - 28 V CB 31.200 - 29 K N 119.351 - 29 K HN 7.510 - 29 K CA 58.700 - 29 K HA 3.990 - 29 K CB 32.600 - 30 K N 117.251 - 30 K HN 7.540 - 30 K CA 58.000 - 30 K HA 4.170 - 30 K CB 33.800 - 31 I N 119.551 - 31 I HN 8.110 - 31 I CA 63.600 - 31 I HA 4.120 - 31 I CB 38.000 - 32 G N 109.151 - 32 G HN 7.860 - 32 G CA 48.700 - 32 G HA2 3.890 - 32 G HA3 4.240 - 33 G N 104.851 - 33 G HN 6.980 - 33 G CA 45.100 - 33 G HA2 3.440 - 33 G HA3 4.340 - 34 I N 121.051 - 34 I HN 8.920 - 34 I CA 60.900 - 34 I HA 4.800 - 34 I CB 39.900 - 35 F N 128.151 - 35 F HN 9.190 - 35 F CA 56.500 - 35 F HA 5.050 - 35 F CB 43.800 - 36 A N 125.451 - 36 A HN 8.680 - 36 A CA 50.600 - 36 A HA 5.250 - 36 A CB 20.800 - 37 F N 122.151 - 37 F HN 9.560 - 37 F CA 56.400 - 37 F HA 5.440 - 37 F CB 41.200 - 38 K N 128.351 - 38 K HN 9.330 - 38 K CA 55.300 - 38 K HA 4.820 - 38 K CB 31.500 - 39 V N 127.251 - 39 V HN 9.140 - 39 V CA 61.400 - 39 V HA 5.050 - 39 V CB 32.300 - 40 K N 125.951 - 40 K HN 8.490 - 40 K CA 53.900 - 40 K HA 4.930 - 40 K CB 34.700 - 41 D N 119.151 - 41 D HN 9.250 - 41 D CA 55.600 - 41 D HA 4.240 - 41 D CB 39.300 - 42 G N 106.951 - 42 G HN 8.520 - 42 G CA 44.200 - 42 G HA2 2.920 - 42 G HA3 3.860 - 43 P CA 63.500 - 43 P HA 4.270 - 43 P CB 30.900 - 44 G N 114.851 - 44 G HN 8.980 - 44 G CA 46.300 - 44 G HA2 3.900 - 44 G HA3 3.900 - 45 G N 109.851 - 45 G HN 8.350 - 45 G CA 45.500 - 45 G HA2 3.810 - 45 G HA3 4.180 - 46 K N 122.551 - 46 K HN 6.990 - 46 K CA 56.800 - 46 K HA 4.280 - 46 K CB 34.100 - 47 E N 119.151 - 47 E HN 8.180 - 47 E CA 53.900 - 47 E HA 5.700 - 47 E CB 33.900 - 48 A N 127.251 - 48 A HN 8.910 - 48 A CA 51.300 - 48 A HA 4.460 - 48 A CB 22.500 - 49 T N 114.851 - 49 T HN 7.960 - 49 T CA 60.400 - 49 T HA 5.700 - 49 T CB 71.700 - 50 W N 127.251 - 50 W HN 9.000 - 50 W CA 58.300 - 50 W HA 4.700 - 50 W CB 35.500 - 51 V N 123.451 - 51 V HN 8.500 - 51 V CA 61.000 - 51 V HA 5.170 - 51 V CB 34.100 - 52 V N 128.651 - 52 V HN 9.640 - 52 V CA 61.600 - 52 V HA 4.890 - 52 V CB 34.200 - 53 D N 131.151 - 53 D HN 9.280 - 53 D CA 53.700 - 53 D HA 4.770 - 53 D CB 41.500 - 54 V N 123.551 - 54 V HN 8.010 - 54 V CA 60.100 - 54 V HA 4.510 - 54 V CB 29.600 - 55 K N 121.251 - 55 K HN 9.040 - 55 K CA 57.200 - 55 K HA 4.280 - 55 K CB 37.600 - 56 N N 120.051 - 56 N HN 9.060 - 56 N CA 52.900 - 56 N HA 4.780 - 56 N CB 41.000 - 57 G N 114.451 - 57 G HN 8.850 - 57 G CA 47.500 - 57 G HA2 3.690 - 57 G HA3 3.800 - 58 K N 126.851 - 58 K HN 8.550 - 58 K CA 55.100 - 58 K HA 4.230 - 58 K CB 32.900 - 59 G N 106.851 - 59 G HN 7.790 - 59 G CA 44.500 - 59 G HA2 4.260 - 59 G HA3 4.260 - 60 S N 114.351 - 60 S HN 9.000 - 60 S CA 58.300 - 60 S HA 4.710 - 60 S CB 66.200 - 61 V N 124.351 - 61 V HN 9.010 - 61 V CA 62.500 - 61 V HA 4.650 - 61 V CB 33.200 - 62 L N 130.651 - 62 L HN 9.510 - 62 L CA 51.400 - 62 L HA 5.090 - 62 L CB 43.800 - 63 P CA 62.600 - 63 P HA 3.950 - 63 P CB 31.600 - 64 N N 119.851 - 64 N HN 8.320 - 64 N CA 53.900 - 64 N HA 4.080 - 64 N CB 37.300 - 65 S N 111.751 - 65 S HN 6.560 - 65 S CA 57.500 - 65 S HA 4.300 - 65 S CB 65.000 - 66 D N 127.251 - 66 D HN 8.160 - 66 D CA 52.900 - 66 D HA 4.590 - 66 D CB 40.600 - 67 K N 124.051 - 67 K HN 7.970 - 67 K CA 57.100 - 67 K HA 3.880 - 67 K CB 33.000 - 68 K N 124.951 - 68 K HN 7.960 - 68 K CA 57.100 - 68 K HA 3.930 - 68 K CB 32.100 - 69 A N 128.151 - 69 A HN 8.260 - 69 A CA 50.100 - 69 A HA 4.220 - 69 A CB 23.100 - 70 D N 121.051 - 70 D HN 8.460 - 70 D CA 56.400 - 70 D HA 4.440 - 70 D CB 43.400 - 71 C N 117.851 - 71 C HN 7.510 - 71 C CA 57.100 - 71 C HA 5.010 - 71 C CB 30.300 - 72 T N 123.851 - 72 T HN 8.780 - 72 T CA 61.800 - 72 T HA 5.280 - 72 T CB 70.200 - 73 I N 132.451 - 73 I HN 9.280 - 73 I CA 59.700 - 73 I HA 4.930 - 73 I CB 40.000 - 74 T N 126.251 - 74 T HN 9.010 - 74 T CA 61.700 - 74 T HA 5.800 - 74 T CB 70.200 - 75 M N 125.751 - 75 M HN 8.690 - 75 M CA 55.600 - 75 M HA 4.790 - 75 M CB 40.200 - 76 A N 125.351 - 76 A HN 9.630 - 76 A CA 52.100 - 76 A HA 4.620 - 76 A CB 19.300 - 77 D N 125.751 - 77 D HN 9.060 - 77 D CA 59.000 - 77 D HA 4.550 - 77 D CB 42.900 - 78 S N 112.451 - 78 S HN 9.050 - 78 S CA 62.300 - 78 S HA 3.990 - 78 S CB 62.300 - 79 D N 123.551 - 79 D HN 6.980 - 79 D CA 56.800 - 79 D HA 4.530 - 79 D CB 41.000 - 81 L N 120.051 - 81 L HN 7.890 - 81 L CA 58.100 - 81 L HA 3.590 - 81 L CB 41.200 - 82 A N 122.951 - 82 A HN 7.390 - 82 A CA 55.100 - 82 A HA 3.800 - 82 A CB 18.300 - 83 L N 120.551 - 83 L HN 8.500 - 83 L CA 58.200 - 83 L HA 4.120 - 83 L CB 42.300 - 84 M N 115.951 - 84 M HN 8.060 - 84 M CA 55.300 - 84 M HA 4.330 - 85 T N 107.751 - 85 T HN 7.380 - 85 T CA 61.300 - 85 T HA 4.550 - 85 T CB 69.400 - 86 G N 109.251 - 86 G HN 7.510 - 86 G CA 46.200 - 86 G HA2 3.860 - 86 G HA3 4.090 - 87 K N 120.051 - 87 K HN 8.300 - 87 K CA 56.500 - 87 K HA 4.240 - 87 K CB 32.300 - 88 M N 118.251 - 88 M HN 7.230 - 88 M CA 54.300 - 88 M HA 4.490 - 88 M CB 36.500 - 89 N CA 51.000 - 89 N HA 5.050 - 89 N CB 39.100 - 90 P CA 65.800 - 90 P HA 4.010 - 90 P CB 32.000 - 92 S N 117.251 - 92 S HN 8.120 - 92 S CA 61.100 - 92 S HA 4.370 - 92 S CB 62.600 - 93 A N 124.351 - 93 A HN 8.250 - 93 A CA 55.100 - 93 A HA 4.010 - 93 A CB 19.200 - 94 F N 121.551 - 94 F HN 8.460 - 94 F HA 4.610 - 95 F N 123.551 - 95 F HN 8.580 - 95 F CA 60.800 - 95 F HA 4.310 - 95 F CB 38.700 - 96 Q N 116.251 - 96 Q HN 8.120 - 96 Q CA 56.400 - 96 Q HA 4.260 - 96 Q CB 29.900 - 97 G N 109.151 - 97 G HN 7.750 - 97 G CA 45.900 - 97 G HA2 3.870 - 97 G HA3 4.090 - 98 K N 118.151 - 98 K HN 8.060 - 98 K CA 56.400 - 98 K HA 4.300 - 98 K CB 34.200 - 99 L N 121.551 - 99 L HN 7.080 - 99 L CA 54.200 - 99 L HA 4.810 - 99 L CB 45.800 - 100 K N 127.251 - 100 K HN 8.130 - 100 K CA 55.000 - 100 K HA 4.830 - 100 K CB 34.500 - 101 I N 125.551 - 101 I HN 8.690 - 101 I CA 60.100 - 101 I HA 5.120 - 101 I CB 41.900 - 102 T N 121.051 - 102 T HN 8.860 - 102 T CA 60.400 - 102 T HA 4.640 - 102 T CB 71.000 - 103 G N 112.451 - 103 G HN 8.720 - 103 G CA 44.900 - 103 G HA2 3.670 - 103 G HA3 4.440 - 104 N N 122.451 - 104 N HN 8.280 - 104 N CA 53.300 - 104 N HA 4.500 - 104 N CB 40.900 - 106 G N 108.651 - 106 G HN 8.290 - 106 G CA 46.900 - 106 G HA2 3.800 - 106 G HA3 3.800 - 107 L N 123.451 - 107 L HN 7.380 - 107 L CA 56.800 - 107 L HA 4.090 - 107 L CB 41.200 - 108 A N 121.951 - 108 A HN 7.540 - 108 A CA 55.600 - 108 A HA 4.080 - 108 A CB 18.700 - 109 M N 114.551 - 109 M HN 7.620 - 109 M HA 4.370 - 109 M CB 31.900 - 110 K N 122.951 - 110 K HN 7.870 - 110 K CA 57.800 - 110 K HA 3.810 - 111 L N 119.551 - 111 L HN 8.020 - 111 L HA 4.400 - 112 Q N 118.051 - 112 Q HN 7.990 - 112 Q CA 58.300 - 112 Q HA 4.100 - -S2 -7 0.841529446596 F -8 0.859875954511 K -9 0.881985859103 A -10 0.892966818117 N -11 0.899216455695 L -12 0.907089324147 V -13 0.909249572866 F -14 0.894135473894 K -15 0.8919150193 E -16 0.895418688986 I -17 0.893053892497 E -18 0.865442648203 K -19 0.845955179225 K -20 0.841762783524 L -21 0.845911253669 E -22 0.846321335604 E -23 0.853156971346 E -24 0.867162727373 G -25 0.880881469408 E -26 0.877483391087 Q -27 0.876215132115 F -28 0.856509584703 V -29 0.838345391467 K -30 0.821508602971 K -31 0.82220498605 I -32 0.829568551239 G -33 0.835691474376 G -34 0.854242807967 I -35 0.879023305252 F -36 0.902450902202 A -37 0.908267200697 F -38 0.904576172669 K -39 0.902660545193 V -40 0.893777591144 K -41 0.87382823361 D -42 0.82714453968 G -43 0.750800632315 P -44 0.68793646261 G -45 0.699417744584 G -46 0.759339750451 K -47 0.858917287879 E -48 0.879745985094 A -49 0.89658255233 T -50 0.890431049268 W -51 0.900003723547 V -52 0.893165917984 V -53 0.86874103086 D -54 0.827528593005 V -55 0.78758780516 K -56 0.770035518407 N -57 0.778487240881 G -58 0.77091501705 K -59 0.756828284042 G -60 0.764229185866 S -61 0.801405122743 V -62 0.848264837436 L -63 0.845706139983 P -64 0.827839312855 N -65 0.796843854828 S -66 0.767991501464 D -67 0.763314490936 K -68 0.791369792338 K -69 0.839259154934 A -70 0.876291708804 D -71 0.889089580728 C -72 0.903444866931 T -73 0.908767101128 I -74 0.899074251334 T -75 0.887056230682 M -76 0.885909689293 A -77 0.904396662955 D -78 0.912862286268 S -79 0.914267545101 D -81 0.894347374581 L -82 0.86204778991 A -83 0.816057845774 L -84 0.75755739445 M -85 0.694335494948 T -86 0.661424541163 G -87 0.647291300315 K -88 0.693576485241 M -89 0.73639306492 N -90 0.793980845545 P -92 0.807871811638 S -93 0.810066752501 A -94 0.798527403336 F -95 0.757843375313 F -96 0.642604352663 Q -97 0.623625839659 G -98 0.655738065822 K -99 0.794733581306 L -100 0.862866419248 K -101 0.872859940529 I -102 0.832830996944 T -103 0.78418981123 G -104 0.737475582699 N -106 0.748887576254 G -107 0.790512757695 L -108 0.821830579816 A -109 0.819950951214 M -110 0.812771518023 K -111 0.800777493153 L -112 0.80092441638 Q - -pH -6.00 diff --git a/train_model/shifts/447.tab b/train_model/shifts/447.tab deleted file mode 100644 index b841ebd..0000000 --- a/train_model/shifts/447.tab +++ /dev/null @@ -1,580 +0,0 @@ -REMARK 11 A HN 8.350 24.463 14.341 -REMARK 11 A CA 54.590 24.463 14.341 -REMARK 11 A HA 4.130 24.463 14.341 -REMARK 11 A C 179.346 24.463 14.341 -REMARK 11 A CB 17.990 24.463 14.341 -REMARK 11 A N 122.212 24.463 14.341 -REMARK 12 E HN 7.230 24.063 14.341 -REMARK 12 E CA 55.490 24.063 14.341 -REMARK 12 E HA 4.290 24.063 14.341 -REMARK 12 E C 176.646 24.063 14.341 -REMARK 12 E CB 30.890 24.063 14.341 -REMARK 12 E CG 35.200 24.063 14.341 -REMARK 12 E N 114.412 24.063 14.341 -REMARK 95 E HN 8.650 23.987 14.341 -REMARK 95 E CA 58.090 23.987 14.341 -REMARK 95 E HA 3.790 23.987 14.341 -REMARK 95 E C 177.146 23.987 14.341 -REMARK 95 E CB 28.790 23.987 14.341 -REMARK 95 E N 114.112 23.987 14.341 -REMARK 96 D HN 7.870 33.510 14.341 -REMARK 96 D CA 54.990 33.510 14.341 -REMARK 96 D HA 4.390 33.510 14.341 -REMARK 96 D C 176.946 33.510 14.341 -REMARK 96 D CB 40.990 33.510 14.341 -REMARK 96 D N 119.812 33.510 14.341 -REMARK 97 L HN 7.810 46.430 14.341 -REMARK 97 L CA 54.390 46.430 14.341 -REMARK 97 L HA 3.990 46.430 14.341 -REMARK 97 L CB 40.890 46.430 14.341 -REMARK 97 L CG 25.200 46.430 14.341 -REMARK 97 L N 118.512 46.430 14.341 -REMARK 98 Y HN 7.070 52.073 14.341 -REMARK 98 Y CA 58.690 52.073 14.341 -REMARK 98 Y HA 4.380 52.073 14.341 -REMARK 98 Y CB 39.590 52.073 14.341 -REMARK 98 Y CG 130.700 52.073 14.341 -REMARK 98 Y N 124.612 52.073 14.341 - -DATA SEQUENCE ATFKVTLINE AEGTKHEIEV PDDEYILDAA EEQGYDLPFS CRAGACSTCA -DATA SEQUENCE GKLVSGTVDQ SDQSFLDDDQ IEAGYVLTCV AYPTSDVVIQ THKEEDLY - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 A CA 51.290 - 1 A HA 3.920 - 1 A C 172.893 - 1 A CB 19.390 - 2 T HN 8.060 - 2 T CA 60.490 - 2 T HA 4.490 - 2 T C 172.393 - 2 T CB 70.390 - 2 T N 113.912 - 3 F HN 8.580 - 3 F CA 56.590 - 3 F HA 4.980 - 3 F CB 42.490 - 3 F CG 137.590 - 3 F N 124.112 - 4 K HN 9.170 - 4 K CA 55.590 - 4 K HA 4.700 - 4 K C 176.293 - 4 K CB 32.490 - 4 K CG 24.390 - 4 K N 123.512 - 5 V HN 9.330 - 5 V CA 60.390 - 5 V HA 5.090 - 5 V CB 33.590 - 5 V N 128.512 - 6 T HN 9.270 - 6 T CA 61.690 - 6 T HA 5.010 - 6 T C 173.093 - 6 T CB 68.890 - 6 T N 126.112 - 7 L HN 9.350 - 7 L CA 52.790 - 7 L HA 4.960 - 7 L CB 42.290 - 7 L CG 25.890 - 7 L N 127.812 - 8 I HN 9.370 - 8 I CA 59.990 - 8 I HA 4.700 - 8 I CB 40.790 - 8 I N 127.112 - 9 N HN 7.840 - 9 N CA 50.790 - 9 N HA 5.080 - 9 N C 176.493 - 9 N CB 37.590 - 9 N CG 176.290 - 9 N N 126.112 - 10 E HN 9.450 - 10 E CA 58.990 - 10 E HA 4.000 - 10 E CB 30.490 - 10 E CG 36.890 - 10 E N 125.712 - 13 G HN 8.090 - 13 G CA 46.090 - 13 G HA2 3.890 - 13 G C 175.193 - 13 G HA3 4.010 - 13 G N 109.812 - 14 T HN 7.580 - 14 T CA 59.190 - 14 T HA 4.500 - 14 T CB 71.490 - 14 T N 108.312 - 15 K HN 8.200 - 15 K CA 55.290 - 15 K HA 4.910 - 15 K CB 34.390 - 15 K CG 24.590 - 15 K N 123.112 - 16 H HN 8.750 - 16 H CA 53.790 - 16 H HA 5.120 - 16 H CB 33.190 - 16 H CG 133.890 - 16 H N 124.712 - 17 E HN 8.910 - 17 E CA 55.090 - 17 E HA 5.210 - 17 E CB 31.590 - 17 E CG 36.490 - 17 E N 124.712 - 18 I HN 9.250 - 18 I CA 59.090 - 18 I HA 4.880 - 18 I CB 41.990 - 18 I N 120.512 - 19 E HN 8.680 - 19 E CA 54.990 - 19 E HA 5.040 - 19 E CB 30.890 - 19 E CG 36.490 - 19 E N 123.012 - 20 V HN 9.600 - 20 V CA 59.090 - 20 V HA 4.710 - 20 V C 173.293 - 20 V CB 35.290 - 20 V N 126.812 - 21 P CA 62.490 - 21 P HA 4.790 - 21 P C 175.893 - 21 P CB 33.190 - 21 P CG 27.790 - 21 P N 138.712 - 22 D HN 8.670 - 22 D CA 58.390 - 22 D HA 4.400 - 22 D CB 39.190 - 22 D N 117.112 - 23 D HN 7.960 - 23 D CA 51.790 - 23 D HA 4.250 - 23 D CB 39.190 - 23 D N 117.612 - 24 E HN 8.040 - 24 E CA 54.290 - 24 E HA 4.670 - 24 E CB 32.690 - 24 E CG 34.990 - 24 E N 122.212 - 25 Y HN 8.420 - 25 Y HA 4.700 - 25 Y C 179.293 - 25 Y CB 38.290 - 25 Y CG 129.290 - 25 Y N 120.712 - 26 I HN 8.950 - 26 I CA 66.590 - 26 I HA 3.610 - 26 I C 176.893 - 26 I CB 38.590 - 26 I N 120.012 - 27 L HN 7.330 - 27 L CA 59.190 - 27 L HA 3.940 - 27 L CB 42.490 - 27 L N 116.112 - 28 D HN 6.750 - 28 D CA 57.190 - 28 D HA 4.230 - 28 D CB 40.090 - 28 D N 117.312 - 29 A HN 8.120 - 29 A CA 54.690 - 29 A HA 4.330 - 29 A C 179.793 - 29 A CB 20.390 - 29 A N 122.812 - 30 A HN 8.610 - 30 A CA 55.690 - 30 A HA 3.990 - 30 A CB 17.790 - 30 A N 121.312 - 31 E HN 8.480 - 31 E CA 59.090 - 31 E HA 4.200 - 31 E CB 29.990 - 31 E CG 36.390 - 31 E N 119.412 - 32 E HN 8.350 - 32 E CA 58.890 - 32 E HA 4.120 - 32 E C 178.493 - 32 E CB 29.190 - 32 E CG 36.190 - 32 E N 121.812 - 33 Q HN 7.620 - 33 Q CA 55.690 - 33 Q HA 4.350 - 33 Q C 174.993 - 33 Q CB 29.090 - 33 Q CG 33.490 - 33 Q N 116.312 - 34 G HN 7.730 - 34 G CA 45.090 - 34 G HA2 3.680 - 34 G C 173.993 - 34 G HA3 3.960 - 34 G N 106.812 - 35 Y HN 8.270 - 35 Y CA 57.290 - 35 Y HA 4.500 - 35 Y CB 38.190 - 35 Y CG 130.590 - 35 Y N 122.512 - 36 D HN 8.340 - 36 D CA 53.690 - 36 D HA 4.840 - 36 D CB 41.290 - 36 D CG 180.190 - 36 D N 122.412 - 37 L HN 8.220 - 37 L CA 51.690 - 37 L HA 4.730 - 37 L C 174.793 - 37 L CB 42.890 - 37 L CG 27.290 - 37 L N 126.412 - 38 P CA 62.490 - 38 P HA 4.400 - 38 P C 176.593 - 38 P CB 31.990 - 38 P CG 27.590 - 38 P N 133.712 - 39 F CG 137.590 - 50 A CA 53.290 - 50 A C 178.493 - 50 A CB 18.990 - 51 G HN 9.820 - 51 G CA 43.590 - 51 G HA2 3.410 - 51 G C 171.193 - 51 G HA3 4.930 - 51 G N 112.512 - 52 K HN 9.540 - 52 K CA 54.890 - 52 K HA 4.810 - 52 K C 175.193 - 52 K CB 37.390 - 52 K CG 25.190 - 52 K N 122.512 - 53 L HN 9.500 - 53 L CA 56.290 - 53 L HA 4.140 - 53 L C 176.893 - 53 L CB 42.490 - 53 L CG 26.690 - 53 L N 129.712 - 54 V HN 9.090 - 54 V CA 63.490 - 54 V HA 3.970 - 54 V C 176.293 - 54 V CB 32.690 - 54 V N 125.812 - 55 S HN 7.840 - 55 S CA 57.590 - 55 S HA 4.620 - 55 S CB 64.490 - 55 S N 112.112 - 56 G HN 8.440 - 56 G CA 43.590 - 56 G HA2 3.790 - 56 G C 172.293 - 56 G HA3 4.830 - 56 G N 109.912 - 57 T HN 7.940 - 57 T CA 59.190 - 57 T HA 4.730 - 57 T C 173.293 - 57 T CB 71.990 - 57 T N 106.812 - 58 V HN 8.270 - 58 V CA 57.790 - 58 V HA 5.120 - 58 V C 174.993 - 58 V CB 35.790 - 58 V N 109.612 - 59 D HN 9.490 - 59 D CA 52.890 - 59 D HA 5.050 - 59 D CB 42.390 - 59 D CG 180.390 - 59 D N 121.312 - 60 Q HN 9.260 - 60 Q CA 52.390 - 60 Q HA 5.740 - 60 Q CB 27.690 - 60 Q CG 31.390 - 60 Q N 124.512 - 61 S HN 8.430 - 61 S CA 62.190 - 61 S HA 4.270 - 61 S C 175.293 - 61 S CB 62.990 - 61 S N 118.212 - 62 D HN 8.830 - 62 D CA 55.290 - 62 D HA 4.780 - 62 D CB 40.990 - 62 D N 119.712 - 63 Q HN 8.570 - 63 Q CA 55.490 - 63 Q HA 4.410 - 63 Q CB 27.190 - 63 Q CG 32.190 - 63 Q N 123.112 - 64 S CA 57.490 - 64 S HA 4.770 - 64 S CB 64.890 - 65 F CA 60.690 - 65 F HA 4.440 - 65 F CB 43.590 - 65 F CG 138.490 - 66 L HN 10.480 - 66 L CA 54.190 - 66 L HA 4.330 - 66 L CB 42.190 - 66 L N 121.812 - 67 D HN 8.740 - 67 D CA 51.990 - 67 D HA 4.650 - 67 D CB 41.090 - 67 D N 123.212 - 68 D HN 8.400 - 68 D CA 57.690 - 68 D HA 4.330 - 68 D CB 40.090 - 68 D CG 178.490 - 68 D N 117.412 - 69 D HN 8.230 - 69 D CA 57.190 - 69 D HA 4.450 - 69 D CB 39.790 - 69 D N 121.512 - 70 Q HN 8.700 - 70 Q CA 58.590 - 70 Q HA 4.290 - 70 Q CB 28.590 - 70 Q CG 33.990 - 70 Q N 123.612 - 71 I HN 8.450 - 71 I CA 64.190 - 71 I HA 3.990 - 71 I C 181.693 - 71 I CB 37.290 - 71 I N 121.512 - 72 E HN 8.480 - 72 E CA 58.990 - 72 E HA 4.080 - 72 E C 177.793 - 72 E CB 28.890 - 72 E CG 35.990 - 72 E N 124.412 - 73 A HN 7.740 - 73 A CA 52.490 - 73 A HA 4.310 - 73 A C 177.093 - 73 A CB 18.990 - 73 A N 119.912 - 74 G HN 7.790 - 74 G CA 44.590 - 74 G HA2 3.780 - 74 G C 174.593 - 74 G HA3 4.330 - 74 G N 104.012 - 75 Y HN 7.960 - 75 Y CA 60.790 - 75 Y HA 5.020 - 75 Y CB 38.790 - 75 Y CG 131.990 - 75 Y N 119.512 - 76 V HN 8.680 - 76 V CA 58.590 - 76 V HA 4.830 - 76 V CB 36.490 - 76 V N 118.512 - 78 T CA 61.490 - 78 T HA 4.430 - 78 T CB 69.590 - 80 V HA 4.740 - 80 V CB 30.890 - 81 A HN 6.360 - 81 A HA 5.140 - 81 A C 175.993 - 81 A CB 21.590 - 81 A N 122.012 - 82 Y HN 9.130 - 82 Y CA 54.490 - 82 Y HA 5.490 - 82 Y C 175.493 - 82 Y CB 39.390 - 82 Y CG 129.690 - 82 Y N 124.612 - 83 P CA 63.290 - 83 P HA 4.730 - 83 P C 176.493 - 83 P CB 30.790 - 83 P CG 27.790 - 83 P N 137.212 - 84 T HN 8.460 - 84 T CA 59.890 - 84 T HA 4.230 - 84 T C 172.193 - 84 T CB 68.090 - 84 T N 111.112 - 85 S HN 7.730 - 85 S CA 57.390 - 85 S HA 3.570 - 85 S C 171.793 - 85 S CB 65.690 - 85 S N 118.212 - 86 D HN 8.540 - 86 D CA 56.290 - 86 D HA 5.330 - 86 D C 179.793 - 86 D CB 39.690 - 86 D N 118.712 - 87 V HN 9.050 - 87 V CA 60.390 - 87 V HA 4.920 - 87 V C 174.093 - 87 V CB 37.190 - 87 V N 126.012 - 88 V HN 8.550 - 88 V CA 61.590 - 88 V HA 4.780 - 88 V C 174.893 - 88 V CB 32.990 - 88 V N 127.912 - 89 I HN 9.460 - 89 I CA 58.990 - 89 I HA 4.910 - 89 I CB 42.990 - 89 I N 128.212 - 90 Q HN 9.210 - 90 Q CA 53.590 - 90 Q HA 5.470 - 90 Q C 176.793 - 90 Q CB 28.790 - 90 Q CG 33.090 - 90 Q N 126.712 - 91 T HN 9.120 - 91 T CA 61.090 - 91 T HA 4.560 - 91 T C 174.193 - 91 T CB 68.590 - 91 T N 116.112 - 92 H HN 9.140 - 92 H CA 58.490 - 92 H HA 4.520 - 92 H C 178.293 - 92 H CB 25.890 - 92 H CG 139.290 - 92 H N 113.212 - 93 K HN 7.430 - 93 K HA 4.740 - 93 K CB 32.390 - 93 K CG 24.390 - 93 K N 114.712 - 94 E HN 8.330 - 94 E CA 60.690 - 94 E HA 3.120 - 94 E C 177.293 - 94 E CB 28.990 - 94 E CG 35.190 - 94 E N 122.312 - -S2 -1 0.73343071791 A -2 0.752381536293 T -3 0.794334859851 F -4 0.842508366288 K -5 0.88151839346 V -6 0.893258002997 T -7 0.895654188491 L -8 0.886715608445 I -9 0.872385718253 N -10 0.853576249943 E -13 0.755021285773 G -14 0.782620202877 T -15 0.812208407469 K -16 0.846900360361 H -17 0.856107764496 E -18 0.861891948721 I -19 0.85543650715 E -20 0.862510891369 V -21 0.864520019632 P -22 0.878687721261 D -23 0.880712619542 D -24 0.890185554053 E -25 0.896172641709 Y -26 0.906180159176 I -27 0.905068149459 L -28 0.897869977897 D -29 0.876519453453 A -30 0.865811258544 A -31 0.845830147083 E -32 0.810732184169 E -33 0.7192574936 Q -34 0.625170349958 G -35 0.606280551807 Y -36 0.636816720245 D -37 0.703741584757 L -38 0.693510306569 P -50 0.883944061857 A -51 0.893352088252 G -52 0.867171115009 K -53 0.826712718606 L -54 0.805505562291 V -55 0.81675439283 S -56 0.858525572796 G -57 0.884868819036 T -58 0.907698871358 V -59 0.899283603925 D -60 0.89375253016 Q -61 0.835081394999 S -62 0.790614277335 D -63 0.765565917994 Q -64 0.790334724029 S -65 0.813879144728 F -66 0.832647582229 L -67 0.860766202498 D -68 0.898891826364 D -69 0.922293404818 D -70 0.909751419895 Q -71 0.884094359594 I -72 0.836947213017 E -73 0.796543533498 A -74 0.796954863414 G -75 0.830400652011 Y -76 0.863792344504 V -78 0.833460448207 T -80 0.878670832118 V -81 0.898810358944 A -82 0.886518196244 Y -83 0.868456201942 P -84 0.872860279608 T -85 0.893383675203 S -86 0.914109074387 D -87 0.914948190857 V -88 0.906438307526 V -89 0.894243812656 I -90 0.887686765264 Q -91 0.888269774556 T -92 0.904909841902 H -93 0.920373816132 K -94 0.931470879265 E - -pH -7.50 diff --git a/train_model/shifts/4470.tab b/train_model/shifts/4470.tab deleted file mode 100644 index f616930..0000000 --- a/train_model/shifts/4470.tab +++ /dev/null @@ -1,420 +0,0 @@ -REMARK 27 Q HN 8.040 78.490 47.128 -REMARK 27 Q N 116.981 78.490 47.128 -REMARK 27 Q HA 4.350 78.490 47.128 -REMARK 27 Q CA 54.800 78.490 47.128 -REMARK 27 Q CB 29.100 78.490 47.128 -REMARK 27 Q CG 33.400 78.490 47.128 -REMARK 28 R HN 8.290 79.580 47.128 -REMARK 28 R N 121.991 79.580 47.128 -REMARK 28 R HA 4.320 79.580 47.128 -REMARK 28 R CA 56.100 79.580 47.128 -REMARK 28 R CB 30.700 79.580 47.128 -REMARK 28 R CG 27.600 79.580 47.128 - -DATA SEQUENCE MQILFNDQAM QCAAGQTVHE LLEQLDQRQA GAALAINQQI VPREQWAQHI -DATA SEQUENCE VQDGDQILLF QVIAGG -DATA SEQUENCE VQDGDQILLF QVIAGG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M HA 4.150 - 1 M CA 55.500 - 1 M CB 33.700 - 1 M CG 30.700 - 2 Q HN 8.940 - 2 Q N 123.291 - 2 Q HA 5.180 - 2 Q CA 55.500 - 2 Q CB 32.100 - 2 Q CG 34.800 - 3 I HN 8.590 - 3 I N 117.641 - 3 I HA 4.790 - 3 I CA 59.600 - 3 I CB 42.800 - 4 L HN 8.570 - 4 L N 122.101 - 4 L HA 4.930 - 4 L CA 54.300 - 4 L CB 45.400 - 4 L CG 28.000 - 5 F HN 9.140 - 5 F N 124.981 - 5 F HA 4.930 - 5 F CA 56.800 - 5 F CB 42.100 - 6 N HN 9.140 - 6 N N 129.851 - 6 N HA 4.110 - 6 N CA 54.800 - 6 N CB 36.300 - 7 D HN 9.190 - 7 D N 110.641 - 7 D HA 4.090 - 7 D CA 56.700 - 7 D CB 40.500 - 8 Q HN 7.880 - 8 Q N 119.131 - 8 Q HA 4.590 - 8 Q CA 54.600 - 8 Q CB 31.300 - 8 Q CG 34.000 - 9 A HN 8.720 - 9 A N 128.961 - 9 A HA 4.790 - 9 A CA 53.000 - 9 A CB 18.900 - 10 M HN 8.860 - 10 M N 121.081 - 10 M HA 4.720 - 10 M CA 55.200 - 10 M CB 31.800 - 10 M CG 36.400 - 11 Q HN 8.400 - 11 Q N 121.081 - 11 Q HA 5.190 - 11 Q CA 54.500 - 11 Q CB 30.300 - 11 Q CG 34.300 - 12 C HN 8.490 - 12 C N 118.801 - 12 C HA 4.690 - 12 C CA 56.700 - 12 C CB 31.400 - 13 A HN 8.360 - 13 A N 125.841 - 13 A HA 4.280 - 13 A CA 52.300 - 13 A CB 19.500 - 14 A HN 8.300 - 14 A N 122.191 - 14 A HA 4.450 - 14 A CA 52.700 - 14 A CB 19.600 - 15 G HN 9.070 - 15 G N 109.201 - 15 G HA2 4.000 - 15 G HA3 3.530 - 15 G CA 46.300 - 16 Q HN 8.170 - 16 Q N 120.021 - 16 Q HA 4.500 - 16 Q CA 55.900 - 16 Q CB 31.500 - 16 Q CG 35.400 - 17 T HN 8.550 - 17 T N 112.131 - 17 T HA 5.160 - 17 T CA 60.600 - 17 T CB 72.200 - 18 V HN 8.470 - 18 V N 120.021 - 18 V HA 3.250 - 18 V CA 67.300 - 18 V CB 32.000 - 19 H HN 7.680 - 19 H N 115.861 - 19 H HA 4.120 - 19 H CA 60.400 - 19 H CB 31.200 - 20 E HN 7.620 - 20 E N 117.941 - 20 E HA 3.750 - 20 E CA 59.400 - 20 E CB 30.200 - 20 E CG 37.800 - 21 L HN 8.270 - 21 L N 121.921 - 21 L HA 3.900 - 21 L CA 58.300 - 21 L CB 42.200 - 21 L CG 27.200 - 22 L HN 8.230 - 22 L N 116.751 - 22 L HA 3.570 - 22 L CA 58.300 - 22 L CB 40.500 - 22 L CG 26.800 - 23 E HN 7.750 - 23 E N 118.141 - 23 E HA 3.900 - 23 E CA 59.600 - 23 E CB 29.800 - 23 E CG 36.700 - 24 Q HN 7.910 - 24 Q N 120.311 - 24 Q HA 3.990 - 24 Q CA 58.700 - 24 Q CB 28.600 - 24 Q CG 34.200 - 25 L HN 7.610 - 25 L N 117.201 - 25 L HA 4.120 - 25 L CA 54.800 - 25 L CB 42.800 - 25 L CG 26.300 - 26 D HN 7.980 - 26 D N 120.201 - 26 D HA 4.290 - 26 D CA 55.200 - 26 D CB 39.900 - 29 Q HN 8.470 - 29 Q N 120.871 - 29 Q HA 4.220 - 29 Q CA 57.100 - 29 Q CB 29.100 - 29 Q CG 34.200 - 30 A HN 8.390 - 30 A N 125.481 - 30 A HA 4.220 - 30 A CA 53.700 - 30 A CB 19.100 - 31 G HN 8.710 - 31 G N 108.891 - 31 G HA2 3.910 - 31 G CA 46.100 - 32 A HN 7.560 - 32 A N 122.061 - 32 A HA 4.730 - 32 A CA 52.300 - 32 A CB 21.300 - 33 A HN 8.500 - 33 A N 122.911 - 33 A HA 4.730 - 33 A CA 51.100 - 33 A CB 22.900 - 34 L HN 8.910 - 34 L N 121.591 - 34 L HA 5.130 - 34 L CA 53.900 - 34 L CB 47.500 - 35 A HN 9.110 - 35 A N 125.731 - 35 A HA 5.270 - 35 A CA 49.900 - 35 A CB 23.000 - 36 I HN 8.720 - 36 I N 119.221 - 36 I HA 4.600 - 36 I CA 61.000 - 36 I CB 39.500 - 37 N HN 9.900 - 37 N N 130.181 - 37 N HA 4.430 - 37 N CA 54.900 - 37 N CB 36.800 - 38 Q HN 9.200 - 38 Q N 106.761 - 38 Q HA 3.460 - 38 Q CA 58.500 - 38 Q CB 27.200 - 39 Q HN 7.790 - 39 Q N 119.741 - 39 Q HA 4.960 - 39 Q CA 54.300 - 39 Q CB 30.800 - 40 I HN 8.740 - 40 I N 125.911 - 40 I HA 4.360 - 40 I CA 60.700 - 40 I CB 37.000 - 41 V HN 8.740 - 41 V N 130.271 - 41 V HA 4.620 - 41 V CA 59.300 - 41 V CB 33.500 - 42 P HA 4.360 - 42 P CA 63.500 - 42 P CB 33.300 - 43 R HN 8.330 - 43 R N 123.321 - 43 R HA 1.340 - 43 R CA 58.100 - 43 R CB 29.800 - 44 E HN 9.240 - 44 E N 118.331 - 44 E HA 3.980 - 44 E CA 59.400 - 44 E CB 28.600 - 45 Q HN 8.140 - 45 Q N 115.441 - 45 Q HA 4.600 - 45 Q CA 55.800 - 45 Q CB 30.100 - 46 W HN 8.020 - 46 W N 122.401 - 46 W HA 4.430 - 46 W CA 60.000 - 46 W CB 28.900 - 47 A HN 8.590 - 47 A N 117.841 - 47 A HA 4.380 - 47 A CA 53.700 - 47 A CB 18.400 - 48 Q HN 7.520 - 48 Q N 113.221 - 48 Q HA 4.630 - 48 Q CA 55.500 - 48 Q CB 31.300 - 48 Q CG 34.300 - 49 H HN 7.700 - 49 H N 121.251 - 49 H HA 4.360 - 49 H CA 57.300 - 49 H CB 30.800 - 50 I HN 8.230 - 50 I N 130.131 - 50 I HA 4.140 - 50 I CA 60.700 - 50 I CB 38.100 - 51 V HN 8.630 - 51 V N 130.421 - 51 V HA 3.770 - 51 V CA 64.200 - 51 V CB 32.100 - 52 Q HN 8.990 - 52 Q N 127.311 - 52 Q HA 4.460 - 52 Q CA 54.200 - 52 Q CB 31.300 - 52 Q CG 33.800 - 53 D HN 8.280 - 53 D N 120.041 - 53 D HA 4.220 - 53 D CA 56.600 - 53 D CB 42.000 - 54 G HN 9.210 - 54 G N 115.731 - 54 G HA2 3.670 - 54 G HA3 4.250 - 54 G CA 45.500 - 55 D HN 8.280 - 55 D N 122.801 - 55 D HA 4.680 - 55 D CA 56.500 - 55 D CB 42.100 - 56 Q HN 8.270 - 56 Q N 117.421 - 56 Q HA 4.880 - 56 Q CA 54.700 - 56 Q CB 29.100 - 56 Q CG 34.000 - 57 I HN 9.430 - 57 I N 127.681 - 57 I HA 4.840 - 57 I CA 61.500 - 57 I CB 40.100 - 58 L HN 8.990 - 58 L N 131.241 - 58 L HA 4.720 - 58 L CA 53.300 - 58 L CB 45.700 - 58 L CG 25.100 - 59 L HA 4.820 - 59 L CA 54.100 - 59 L CB 45.600 - 59 L CG 28.100 - 60 F HN 8.780 - 60 F N 124.171 - 60 F HA 5.040 - 60 F CA 55.500 - 60 F CB 42.800 - 61 Q HN 8.860 - 61 Q N 118.641 - 61 Q HA 4.590 - 61 Q CA 55.000 - 61 Q CB 34.500 - 61 Q CG 30.000 - 62 V HN 8.430 - 62 V N 122.411 - 62 V HA 4.250 - 62 V CA 63.000 - 62 V CB 33.200 - 63 I HN 8.360 - 63 I N 125.361 - 63 I HA 4.120 - 63 I CA 61.400 - 63 I CB 38.900 - 64 A HN 8.350 - 64 A N 128.961 - 64 A HA 4.340 - 64 A CA 52.700 - 64 A CB 19.900 - 65 G HN 8.360 - 65 G N 109.331 - 65 G HA2 3.930 - 65 G CA 45.600 - 66 G HN 7.930 - 66 G N 115.231 - 66 G HA2 3.710 - 66 G CA 45.500 - -S2 -1 0.838190614682 M -2 0.85534793511 Q -3 0.877979825573 I -4 0.88499407761 L -5 0.889850344607 F -6 0.896829473276 N -7 0.894943514051 D -8 0.843142073439 Q -9 0.810198426655 A -10 0.790705736627 M -11 0.795191687664 Q -12 0.720300196517 C -13 0.651600514913 A -14 0.600847120849 A -15 0.644822429196 G -16 0.726963338889 Q -17 0.845075081381 T -18 0.9099451367 V -19 0.928089371569 H -20 0.921588203805 E -21 0.910823577555 L -22 0.903708262013 L -23 0.88599972738 E -24 0.864544818126 Q -25 0.837371400819 L -26 0.824095109472 D -29 0.652892855903 Q -30 0.633562486011 A -31 0.66672920875 G -32 0.765589651141 A -33 0.849246207146 A -34 0.890250246339 L -35 0.898315025386 A -36 0.893241534486 I -37 0.897833924697 N -38 0.899969138338 Q -39 0.88405702717 Q -40 0.829191387091 I -41 0.834798736896 V -42 0.856771889966 P -43 0.921353257113 R -44 0.896512985832 E -45 0.85934341881 Q -46 0.830106377536 W -47 0.82891005357 A -48 0.830371296861 Q -49 0.826559140195 H -50 0.814543701572 I -51 0.832067531926 V -52 0.846450338051 Q -53 0.874680280161 D -54 0.873472031767 G -55 0.878573439846 D -56 0.876452552739 Q -57 0.880668665944 I -58 0.883923607576 L -59 0.883468548622 L -60 0.867664025808 F -61 0.78856009766 Q -62 0.575233621709 V -63 0.382751306679 I -64 0.356979112967 A -65 0.431239042416 G -66 0.590614601365 G - -pH -6.60 diff --git a/train_model/shifts/4471.tab b/train_model/shifts/4471.tab deleted file mode 100644 index 20f7dd4..0000000 --- a/train_model/shifts/4471.tab +++ /dev/null @@ -1,731 +0,0 @@ - -DATA SEQUENCE MADPAAGEKV FGKcKAcHKL DGNDGVGPHL NGVVGRTVAG VDGFNYSDPM -DATA SEQUENCE KAHGGDWTPE ALQEFLTNPK AVVKGTKMAF AGLPKIEDRA NLIAYLEGQQ - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M HA 4.170 - 1 M C 172.164 - 1 M CA 55.000 - 1 M CB 32.800 - 1 M CG 30.700 - 2 A HN 8.780 - 2 A HA 4.490 - 2 A C 175.964 - 2 A CA 52.500 - 2 A CB 19.600 - 2 A N 127.200 - 3 D HN 8.350 - 3 D HA 5.230 - 3 D C 175.164 - 3 D CA 50.400 - 3 D CB 41.900 - 3 D N 119.900 - 4 P HA 4.450 - 4 P C 178.264 - 4 P CA 64.800 - 4 P CB 31.900 - 4 P CG 27.200 - 5 A HN 7.960 - 5 A HA 4.260 - 5 A C 181.164 - 5 A CA 55.000 - 5 A CB 17.900 - 5 A N 122.400 - 6 A HN 7.280 - 6 A HA 4.190 - 6 A C 182.364 - 6 A CA 54.500 - 6 A CB 18.400 - 6 A N 122.000 - 7 G HN 8.360 - 7 G HA2 3.500 - 7 G HA3 4.080 - 7 G C 173.964 - 7 G CA 46.100 - 7 G N 107.300 - 8 E HN 7.740 - 8 E HA 2.380 - 8 E C 178.464 - 8 E CA 59.000 - 8 E CB 29.400 - 8 E CG 35.400 - 8 E N 123.300 - 9 K HN 6.970 - 9 K HA 4.110 - 9 K C 181.564 - 9 K CA 58.700 - 9 K CB 31.700 - 9 K CG 24.900 - 9 K N 116.400 - 10 V HN 7.670 - 10 V HA 3.820 - 10 V C 177.064 - 10 V CA 66.000 - 10 V CB 31.200 - 10 V N 122.800 - 11 F HN 8.000 - 11 F HA 4.450 - 11 F C 176.564 - 11 F CA 60.500 - 11 F CB 38.700 - 11 F N 118.200 - 12 G HN 7.890 - 12 G HA2 3.790 - 12 G HA3 4.180 - 12 G C 176.564 - 12 G CA 47.700 - 12 G N 107.000 - 13 K HN 8.560 - 13 K HA 4.540 - 13 K C 177.164 - 13 K CA 58.500 - 13 K CB 33.400 - 13 K CG 26.500 - 13 K N 119.100 - 14 c HN 8.130 - 14 c HA 5.190 - 14 c C 177.864 - 14 c CA 53.500 - 14 c CB 34.500 - 14 c N 117.300 - 15 K HN 6.810 - 15 K HA 4.070 - 15 K C 176.164 - 15 K CA 58.200 - 15 K CB 32.700 - 15 K CG 24.400 - 15 K N 116.600 - 16 A HN 8.530 - 16 A HA 4.090 - 16 A C 178.764 - 16 A CA 54.500 - 16 A CB 18.600 - 16 A N 120.800 - 17 c HN 6.800 - 17 c HA 4.300 - 17 c C 171.964 - 17 c CA 54.100 - 17 c CB 38.400 - 17 c N 111.400 - 18 H HN 6.560 - 18 H HA 3.360 - 18 H C 172.964 - 18 H CA 53.400 - 18 H CB 31.700 - 18 H N 114.100 - 19 K HN 7.790 - 19 K HA 4.450 - 19 K C 176.964 - 19 K CA 53.500 - 19 K CB 36.200 - 19 K CG 25.200 - 19 K N 117.700 - 20 L HN 8.500 - 20 L HA 4.590 - 20 L C 175.564 - 20 L CA 53.200 - 20 L CB 41.400 - 20 L CG 25.900 - 20 L N 117.700 - 21 D HN 7.390 - 21 D HA 4.590 - 21 D C 177.564 - 21 D CA 52.200 - 21 D CB 41.200 - 21 D N 119.100 - 22 G HN 7.620 - 22 G HA2 2.720 - 22 G HA3 3.920 - 22 G C 173.064 - 22 G CA 45.000 - 22 G N 104.300 - 23 N HN 7.550 - 23 N HA 4.610 - 23 N C 174.464 - 23 N CA 53.200 - 23 N CB 39.700 - 23 N N 117.300 - 24 D HN 9.010 - 24 D HA 4.430 - 24 D C 174.764 - 24 D CA 54.000 - 24 D CB 42.700 - 24 D N 123.300 - 25 G HN 7.270 - 25 G HA2 4.210 - 25 G HA3 3.440 - 25 G C 173.964 - 25 G CA 45.200 - 25 G N 112.700 - 26 V HN 8.590 - 26 V HA 3.780 - 26 V C 176.164 - 26 V CA 67.000 - 26 V CB 32.400 - 26 V N 131.700 - 27 G HN 7.200 - 27 G HA2 3.830 - 27 G HA3 -0.190 - 27 G C 171.564 - 27 G N 99.700 - 28 P HA 3.560 - 28 P C 175.764 - 28 P CA 60.500 - 28 P CB 31.400 - 28 P CG 27.200 - 29 H HN 9.330 - 29 H HA 4.210 - 29 H C 174.864 - 29 H CB 25.700 - 29 H N 119.000 - 30 L HN 7.960 - 30 L HA 3.970 - 30 L C 176.464 - 30 L CA 53.000 - 30 L CB 43.200 - 30 L CG 24.800 - 30 L N 118.500 - 31 N HN 8.710 - 31 N HA 4.240 - 31 N C 176.364 - 31 N CA 54.500 - 31 N CB 35.200 - 31 N N 116.900 - 32 G HN 8.730 - 32 G HA2 3.830 - 32 G HA3 4.070 - 32 G C 174.864 - 32 G CA 46.200 - 32 G N 113.700 - 33 V HN 7.590 - 33 V HA 3.680 - 33 V C 174.964 - 33 V CA 63.800 - 33 V CB 31.900 - 33 V N 118.600 - 34 V HN 8.310 - 34 V HA 4.060 - 34 V C 177.964 - 34 V CA 65.800 - 34 V CB 29.400 - 34 V N 120.500 - 35 G HN 9.150 - 35 G HA2 4.370 - 35 G HA3 3.370 - 35 G C 173.064 - 35 G CA 44.700 - 35 G N 118.600 - 36 R HN 8.520 - 36 R HA 4.340 - 36 R C 175.764 - 36 R CA 56.500 - 36 R CB 32.900 - 36 R CG 26.700 - 36 R N 125.400 - 37 T HN 8.310 - 37 T HA 4.290 - 37 T C 174.864 - 37 T CA 63.800 - 37 T CB 70.300 - 37 T N 121.900 - 38 V HN 8.710 - 38 V HA 3.430 - 38 V C 177.064 - 38 V CA 64.300 - 38 V CB 29.900 - 38 V N 130.500 - 39 A HN 9.430 - 39 A HA 2.790 - 39 A C 177.664 - 39 A CA 52.500 - 39 A CB 16.600 - 39 A N 126.700 - 40 G HN 7.940 - 40 G HA2 4.310 - 40 G HA3 3.520 - 40 G C 175.364 - 40 G CA 45.500 - 40 G N 103.100 - 41 V HN 8.170 - 41 V HA 4.090 - 41 V C 176.464 - 41 V CA 63.800 - 41 V CB 30.400 - 41 V N 121.800 - 42 D HN 8.860 - 42 D HA 4.610 - 42 D C 177.664 - 42 D CA 56.200 - 42 D CB 41.200 - 42 D N 130.700 - 43 G HN 8.950 - 43 G HA2 3.760 - 43 G HA3 4.240 - 43 G C 173.664 - 43 G CA 45.500 - 43 G N 112.100 - 44 F HN 7.550 - 44 F HA 4.250 - 44 F C 174.764 - 44 F CA 58.200 - 44 F CB 39.700 - 44 F N 121.000 - 45 N HN 7.460 - 45 N HA 4.730 - 45 N C 173.464 - 45 N CA 52.000 - 45 N CB 36.700 - 45 N CG 177.000 - 45 N N 126.600 - 46 Y HN 8.040 - 46 Y HA 5.230 - 46 Y C 177.664 - 46 Y CA 59.500 - 46 Y CB 41.700 - 46 Y N 124.200 - 47 S HN 11.040 - 47 S HA 4.510 - 47 S C 174.664 - 47 S CA 58.700 - 47 S CB 64.300 - 47 S N 120.000 - 48 D HN 9.380 - 48 D HA 4.690 - 48 D C 177.864 - 48 D CA 58.600 - 48 D CB 37.300 - 48 D N 122.100 - 49 P HA 4.320 - 49 P C 179.764 - 49 P CA 65.500 - 49 P CB 32.200 - 49 P CG 28.900 - 50 M HN 7.980 - 50 M HA 4.450 - 50 M C 178.764 - 50 M CA 58.000 - 50 M CB 31.200 - 50 M CG 33.900 - 50 M N 119.500 - 51 K HN 8.180 - 51 K HA 3.740 - 51 K C 178.064 - 51 K CA 59.500 - 51 K CB 32.200 - 51 K CG 25.700 - 51 K N 118.400 - 52 A HN 7.670 - 52 A HA 4.310 - 52 A C 177.964 - 52 A CA 52.000 - 52 A CB 18.900 - 52 A N 118.500 - 53 H HN 7.490 - 53 H HA 4.030 - 53 H C 176.864 - 53 H CA 59.200 - 53 H CB 28.900 - 53 H N 119.300 - 54 G HN 8.570 - 54 G HA2 3.910 - 54 G HA3 4.140 - 54 G C 174.664 - 54 G CA 44.200 - 54 G N 105.400 - 55 G HN 8.380 - 55 G HA2 3.760 - 55 G HA3 4.010 - 55 G C 172.564 - 55 G CA 45.500 - 55 G N 105.800 - 56 D HN 8.360 - 56 D HA 5.250 - 56 D C 177.464 - 56 D CA 52.500 - 56 D CB 44.000 - 56 D N 117.700 - 57 W HN 9.160 - 57 W HA 5.260 - 57 W C 177.864 - 57 W CA 55.000 - 57 W CB 27.700 - 57 W N 123.200 - 58 T HN 7.880 - 58 T HA 4.940 - 58 T C 173.764 - 58 T CA 61.000 - 58 T CB 68.300 - 58 T N 115.800 - 59 P HA 4.790 - 59 P C 178.264 - 59 P CA 67.300 - 59 P CB 31.900 - 59 P CG 28.700 - 60 E HN 8.530 - 60 E HA 4.180 - 60 E C 179.064 - 60 E CA 60.500 - 60 E CB 28.900 - 60 E CG 36.700 - 60 E N 115.700 - 61 A HN 8.310 - 61 A HA 4.390 - 61 A C 183.064 - 61 A CA 55.500 - 61 A CB 19.100 - 61 A N 124.500 - 62 L HN 9.240 - 62 L HA 4.370 - 62 L C 178.764 - 62 L CA 58.200 - 62 L CB 43.200 - 62 L CG 27.700 - 62 L N 120.800 - 63 Q HN 8.760 - 63 Q HA 3.720 - 63 Q C 178.264 - 63 Q CA 60.600 - 63 Q CB 27.200 - 63 Q CG 33.200 - 63 Q N 120.000 - 64 E HN 7.810 - 64 E HA 3.980 - 64 E C 179.164 - 64 E CA 59.500 - 64 E CB 30.200 - 64 E CG 36.200 - 64 E N 118.200 - 65 F HN 8.310 - 65 F HA 4.060 - 65 F C 175.764 - 65 F CA 60.700 - 65 F CB 41.200 - 65 F N 118.900 - 66 L HN 8.440 - 66 L HA 3.090 - 66 L C 177.464 - 66 L CA 55.700 - 66 L CB 41.400 - 66 L CG 26.200 - 66 L N 110.900 - 67 T HN 7.200 - 67 T HA 3.730 - 67 T C 174.264 - 67 T CA 66.800 - 67 T CB 68.600 - 67 T N 114.900 - 68 N HN 5.980 - 68 N HA 4.300 - 68 N C 171.264 - 68 N CA 51.600 - 68 N CB 36.800 - 68 N N 109.000 - 69 P HA 3.370 - 69 P C 177.464 - 69 P CA 65.800 - 69 P CB 30.700 - 69 P CG 26.400 - 70 K HN 7.770 - 70 K HA 3.800 - 70 K C 177.464 - 70 K CA 57.700 - 70 K CB 31.700 - 70 K CG 24.900 - 70 K N 111.700 - 71 A HN 7.140 - 71 A HA 4.190 - 71 A C 178.564 - 71 A CA 52.700 - 71 A CB 19.400 - 71 A N 119.100 - 72 V HN 7.340 - 72 V HA 3.830 - 72 V C 176.664 - 72 V CA 65.000 - 72 V CB 33.100 - 72 V N 118.700 - 73 V HN 8.260 - 73 V HA 4.120 - 73 V C 173.464 - 73 V CA 60.500 - 73 V CB 31.200 - 73 V N 122.000 - 74 K HN 8.100 - 74 K HA 4.170 - 74 K C 178.564 - 74 K CA 58.000 - 74 K CB 31.200 - 74 K CG 24.700 - 74 K N 126.000 - 75 G HN 9.090 - 75 G HA2 3.660 - 75 G HA3 4.270 - 75 G C 175.364 - 75 G CA 45.000 - 75 G N 113.200 - 76 T HN 7.930 - 76 T HA 4.350 - 76 T C 173.564 - 76 T CA 61.200 - 76 T CB 68.300 - 76 T N 113.900 - 77 K HN 7.930 - 77 K HA 4.500 - 77 K C 176.364 - 77 K CA 56.200 - 77 K CB 33.400 - 77 K CG 25.700 - 77 K N 123.600 - 78 M HN 7.780 - 78 M HA 3.140 - 78 M C 176.364 - 78 M CA 56.200 - 78 M CB 27.900 - 78 M CG 27.200 - 78 M N 124.000 - 79 A HN 8.140 - 79 A HA 4.020 - 79 A C 174.364 - 79 A CA 50.700 - 79 A CB 17.100 - 79 A N 134.500 - 80 F HN 6.140 - 80 F HA 4.500 - 80 F C 174.764 - 80 F CA 56.200 - 80 F CB 41.900 - 80 F N 119.400 - 81 A HN 8.170 - 81 A HA 3.600 - 81 A C 177.364 - 81 A CA 54.500 - 81 A CB 19.100 - 81 A N 128.500 - 82 G HN 4.500 - 82 G HA2 2.860 - 82 G HA3 4.280 - 82 G C 171.664 - 82 G CA 42.700 - 82 G N 100.100 - 83 L HN 8.260 - 83 L HA 5.010 - 83 L C 174.164 - 83 L CA 50.600 - 83 L CB 44.100 - 83 L N 119.900 - 84 P HA 4.300 - 84 P C 178.164 - 84 P CA 64.300 - 84 P CB 32.700 - 84 P CG 26.900 - 85 K HN 8.610 - 85 K HA 4.570 - 85 K C 177.864 - 85 K CA 56.000 - 85 K CB 32.200 - 85 K CG 24.900 - 85 K N 119.100 - 86 I HN 8.900 - 86 I HA 3.740 - 86 I C 176.964 - 86 I CA 65.000 - 86 I CB 37.900 - 86 I N 128.300 - 87 E HN 9.060 - 87 E HA 4.150 - 87 E C 178.464 - 87 E CA 60.000 - 87 E CB 28.700 - 87 E CG 36.400 - 87 E N 120.800 - 88 D HN 6.730 - 88 D HA 4.530 - 88 D C 178.764 - 88 D CA 57.500 - 88 D CB 40.400 - 88 D N 116.700 - 89 R HN 7.450 - 89 R HA 3.910 - 89 R C 177.764 - 89 R CA 61.200 - 89 R CB 31.700 - 89 R CG 30.400 - 89 R N 117.400 - 90 A HN 8.890 - 90 A HA 3.990 - 90 A C 181.464 - 90 A CA 55.200 - 90 A CB 18.400 - 90 A N 119.900 - 91 N HN 8.700 - 91 N HA 4.390 - 91 N C 177.864 - 91 N CA 56.000 - 91 N CB 36.700 - 91 N N 118.100 - 92 L HN 8.490 - 92 L HA 4.250 - 92 L C 178.564 - 92 L CA 58.500 - 92 L CB 41.400 - 92 L CG 27.900 - 92 L N 122.600 - 93 I HN 8.680 - 93 I HA 3.560 - 93 I C 177.064 - 93 I CA 66.800 - 93 I CB 37.900 - 93 I N 120.700 - 94 A HN 7.890 - 94 A HA 4.180 - 94 A C 180.664 - 94 A CA 55.000 - 94 A CB 17.900 - 94 A N 121.100 - 95 Y HN 8.150 - 95 Y HA 4.320 - 95 Y C 178.764 - 95 Y CA 61.100 - 95 Y CB 37.700 - 95 Y N 118.900 - 96 L HN 8.900 - 96 L HA 3.550 - 96 L C 180.364 - 96 L CA 57.700 - 96 L CB 41.400 - 96 L CG 21.600 - 96 L N 119.700 - 97 E HN 8.600 - 97 E HA 3.910 - 97 E C 177.564 - 97 E CA 59.700 - 97 E CB 29.200 - 97 E CG 36.400 - 97 E N 120.000 - 98 G HN 7.320 - 98 G HA2 4.230 - 98 G HA3 3.830 - 98 G C 173.964 - 98 G CA 45.000 - 98 G N 103.400 - 99 Q HN 7.380 - 99 Q HA 4.330 - 99 Q C 173.864 - 99 Q CA 53.200 - 99 Q CB 27.200 - 99 Q CG 31.700 - 99 Q N 120.700 - 100 Q HN 7.900 - 100 Q HA 4.070 - 100 Q C 180.764 - 100 Q CA 57.700 - 100 Q CB 30.500 - 100 Q CG 33.700 - 100 Q N 125.700 - -S2 -1 0.690515825384 M -2 0.704946233561 A -3 0.741709022555 D -4 0.795262942051 P -5 0.831462734728 A -6 0.85509342997 A -7 0.876680364342 G -8 0.908275478514 E -9 0.906274555003 K -10 0.887116739613 V -11 0.852285755076 F -12 0.853632869029 G -13 0.864502135504 K -14 0.888840300242 C -15 0.888583419255 K -16 0.900037272754 A -17 0.910329264651 C -18 0.914878941969 H -19 0.887601076214 K -20 0.864094986768 L -21 0.833025636163 D -22 0.819048063485 G -23 0.789846153807 N -24 0.805545598761 D -25 0.844773618329 G -26 0.910260631924 V -27 0.940073651437 G -28 0.92445519402 P -29 0.891546851496 H -30 0.847867880256 L -31 0.814762617792 N -32 0.798183531193 G -33 0.808084273517 V -34 0.817614892576 V -35 0.815757375564 G -36 0.806770348052 R -37 0.826355996079 T -38 0.851230407359 V -39 0.849893079098 A -40 0.830337649426 G -41 0.804841394332 V -42 0.800649106904 D -43 0.776104649565 G -44 0.784717126605 F -45 0.794108248857 N -46 0.845638876798 Y -47 0.870940911538 S -48 0.896693630366 D -49 0.880391270257 P -50 0.860716959695 M -51 0.85346280566 K -52 0.841604429704 A -53 0.831902347984 H -54 0.786848878067 G -55 0.787423949707 G -56 0.803846641896 D -57 0.850165212596 W -58 0.872766167388 T -59 0.887659808897 P -60 0.892816956296 E -61 0.894247047546 A -62 0.891213265361 L -63 0.894598929841 Q -64 0.895519883801 E -65 0.895325376657 F -66 0.899163952838 L -67 0.906898170999 T -68 0.912078869211 N -69 0.901430346622 P -70 0.869402954023 K -71 0.830767351651 A -72 0.803137689625 V -73 0.79150416533 V -74 0.776392847259 K -75 0.746384472522 G -76 0.748282657925 T -77 0.780238062849 K -78 0.841417267871 M -79 0.861783483962 A -80 0.873567529165 F -81 0.879493908843 A -82 0.891423759876 G -83 0.858477728843 L -84 0.830863540112 P -85 0.827135797483 K -86 0.86467684014 I -87 0.902288486396 E -88 0.91917897998 D -89 0.915887272998 R -90 0.898896565202 A -91 0.88254000636 N -92 0.873647267483 L -93 0.880380855816 I -94 0.887960864126 A -95 0.892519972385 Y -96 0.883128777222 L -97 0.863896277783 E -98 0.842585347951 G -99 0.821265469651 Q -100 0.812759149684 Q - -pH -5.50 diff --git a/train_model/shifts/4473.tab b/train_model/shifts/4473.tab deleted file mode 100644 index 1c9cdb6..0000000 --- a/train_model/shifts/4473.tab +++ /dev/null @@ -1,299 +0,0 @@ - -DATA SEQUENCE HMGHIQIPPG LTELLQGYTV EVLRQQPPDL VDFAVEYFTR LREARR - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 H CA 55.090 - 1 H HA 4.250 - 1 H CB 29.510 - 2 M N 124.400 - 2 M HN 8.850 - 2 M CA 55.610 - 2 M HA 4.450 - 2 M CB 33.420 - 3 G N 111.490 - 3 G HN 8.570 - 3 G CA 45.170 - 3 G HA2 3.880 - 3 G HA3 3.940 - 4 H N 118.700 - 4 H HN 8.420 - 4 H CA 55.350 - 4 H HA 4.720 - 4 H CB 29.510 - 5 I N 123.540 - 5 I HN 8.240 - 5 I CA 61.360 - 5 I HA 4.110 - 5 I CB 38.910 - 6 Q N 126.010 - 6 Q HN 8.390 - 6 Q CA 55.090 - 6 Q HA 4.310 - 6 Q CB 28.340 - 6 Q CG 33.380 - 7 I N 124.830 - 7 I HN 8.310 - 7 I CA 58.220 - 7 I HA 4.270 - 7 I CB 38.380 - 8 P CA 61.100 - 8 P HA 4.710 - 8 P CB 31.360 - 8 P CG 27.810 - 9 P CA 64.270 - 9 P HA 4.390 - 9 P CB 30.880 - 9 P CG 27.060 - 10 G N 109.380 - 10 G HN 8.720 - 10 G CA 45.430 - 10 G HA2 3.980 - 10 G HA3 4.090 - 11 L N 122.750 - 11 L HN 7.610 - 11 L CA 59.170 - 11 L HA 4.130 - 11 L CB 42.300 - 11 L CG 21.420 - 12 T N 115.220 - 12 T HN 8.400 - 12 T CA 67.360 - 12 T HA 3.840 - 12 T CB 68.400 - 13 E N 122.030 - 13 E HN 8.670 - 13 E CA 60.310 - 13 E HA 4.120 - 13 E CB 27.600 - 14 L N 122.320 - 14 L HN 7.930 - 14 L CA 58.270 - 14 L HA 4.330 - 14 L CB 42.820 - 14 L CG 26.640 - 15 L N 117.670 - 15 L HN 8.360 - 15 L CA 58.130 - 15 L HA 4.270 - 15 L CB 40.990 - 15 L CG 26.380 - 16 Q N 122.970 - 16 Q HN 8.710 - 16 Q CA 59.510 - 16 Q HA 4.140 - 16 Q CB 27.140 - 16 Q CG 33.540 - 17 G N 106.540 - 17 G HN 8.020 - 17 G CA 47.520 - 17 G HA2 3.840 - 17 G HA3 4.110 - 18 Y N 120.810 - 18 Y HN 7.140 - 18 Y CA 60.570 - 18 Y HA 3.020 - 18 Y CB 38.380 - 19 T N 116.370 - 19 T HN 8.070 - 19 T CA 68.410 - 19 T HA 3.300 - 19 T CB 68.670 - 20 V N 119.670 - 20 V HN 8.350 - 20 V CA 66.580 - 20 V HA 3.480 - 20 V CB 31.860 - 21 E N 119.200 - 21 E HN 7.230 - 21 E CA 59.080 - 21 E HA 4.220 - 21 E CB 27.260 - 21 E CG 35.920 - 22 V N 121.860 - 22 V HN 8.290 - 22 V CA 66.840 - 22 V HA 2.730 - 22 V CB 31.070 - 23 L N 120.030 - 23 L HN 8.050 - 23 L CA 57.700 - 23 L HA 3.850 - 23 L CB 40.990 - 23 L CG 27.160 - 24 R N 117.550 - 24 R HN 7.730 - 24 R CA 59.110 - 24 R HA 4.110 - 24 R CB 31.400 - 24 R CG 26.700 - 25 Q N 115.400 - 25 Q HN 8.430 - 25 Q CA 57.440 - 25 Q HA 4.140 - 25 Q CB 29.200 - 25 Q CG 34.040 - 26 Q N 114.290 - 26 Q HN 8.200 - 26 Q CA 55.610 - 26 Q HA 3.780 - 26 Q CB 26.900 - 26 Q CG 33.420 - 27 P CA 60.720 - 27 P HA 4.580 - 27 P CB 31.490 - 27 P CG 26.000 - 28 P CA 64.140 - 28 P HA 4.370 - 28 P CB 31.770 - 28 P CG 26.860 - 29 D N 116.400 - 29 D HN 7.590 - 29 D CA 52.740 - 29 D HA 4.970 - 29 D CB 43.280 - 30 L N 126.910 - 30 L HN 9.040 - 30 L CA 58.720 - 30 L HA 3.890 - 30 L CB 41.400 - 30 L CG 25.400 - 31 V N 122.180 - 31 V HN 8.220 - 31 V CA 67.100 - 31 V HA 3.610 - 31 V CB 31.600 - 32 D N 121.140 - 32 D HN 8.590 - 32 D CA 57.440 - 32 D HA 4.280 - 32 D CB 40.470 - 33 F N 117.660 - 33 F HN 8.020 - 33 F CA 61.620 - 33 F HA 4.380 - 33 F CB 39.950 - 34 A N 121.780 - 34 A HN 8.050 - 34 A CA 56.140 - 34 A HA 3.730 - 34 A CB 16.460 - 35 V N 117.620 - 35 V HN 8.110 - 35 V CA 68.670 - 35 V HA 3.380 - 35 V CB 31.860 - 36 E N 121.430 - 36 E HN 7.770 - 36 E CA 59.790 - 36 E HA 3.930 - 36 E CB 27.800 - 36 E CG 35.120 - 37 Y N 121.390 - 37 Y HN 9.010 - 37 Y CA 61.360 - 37 Y HA 3.590 - 37 Y CB 38.650 - 38 F N 116.010 - 38 F HN 8.680 - 38 F CA 62.660 - 38 F HA 4.080 - 38 F CB 38.120 - 39 T N 117.660 - 39 T HN 8.010 - 39 T CA 68.140 - 39 T HA 3.760 - 39 T CB 68.670 - 40 R N 122.360 - 40 R HN 7.790 - 40 R CA 59.530 - 40 R HA 3.870 - 40 R CB 28.400 - 40 R CG 27.420 - 41 L N 120.090 - 41 L HN 7.460 - 41 L CA 57.970 - 41 L HA 3.910 - 41 L CB 41.100 - 41 L CG 27.100 - 42 R N 120.060 - 42 R HN 7.940 - 42 R CA 59.540 - 42 R HA 3.880 - 42 R CB 29.500 - 42 R CG 25.960 - 43 E N 117.660 - 43 E HN 7.970 - 43 E CA 57.700 - 43 E HA 4.110 - 43 E CB 28.200 - 43 E CG 35.800 - 44 A N 121.390 - 44 A HN 7.630 - 44 A CA 53.260 - 44 A HA 4.250 - 44 A CB 19.070 - 45 R N 118.810 - 45 R HN 7.490 - 45 R CA 56.810 - 45 R HA 4.280 - 45 R CB 30.810 - 45 R CG 26.360 - 46 R N 126.840 - 46 R HN 7.800 - 46 R CA 56.660 - 46 R HA 4.160 - 46 R CB 31.340 - 46 R CG 27.160 - -S2 -1 0.0746790476391 H -2 0.112189530141 M -3 0.173729102793 G -4 0.266221937262 H -5 0.369608124703 I -6 0.497682131598 Q -7 0.595662669101 I -8 0.591191621027 P -9 0.615651964721 P -10 0.680719588036 G -11 0.819026147327 L -12 0.886697259227 T -13 0.884541560396 E -14 0.861169170079 L -15 0.844769046469 L -16 0.855770828603 Q -17 0.883827844536 G -18 0.918044622824 Y -19 0.93363532243 T -20 0.934803382444 V -21 0.927524968467 E -22 0.922202736423 V -23 0.898652919725 L -24 0.879753394462 R -25 0.853499753857 Q -26 0.833625634489 Q -27 0.778410175616 P -28 0.772684834279 P -29 0.796680108954 D -30 0.869796046521 L -31 0.901597151534 V -32 0.909732792142 D -33 0.911657665035 F -34 0.918389586259 A -35 0.92397788829 V -36 0.92545323943 E -37 0.928389821502 Y -38 0.92935175345 F -39 0.926060713713 T -40 0.910734309244 R -41 0.892458992101 L -42 0.861083695547 R -43 0.789427362864 E -44 0.690241306369 A -45 0.613721218623 R -46 0.578968115882 R - -pH -4.00 diff --git a/train_model/shifts/4553.tab b/train_model/shifts/4553.tab deleted file mode 100644 index a577543..0000000 --- a/train_model/shifts/4553.tab +++ /dev/null @@ -1,1157 +0,0 @@ -REMARK 5 G HN 8.580 33.530 8.308 -REMARK 5 G HA2 3.930 33.530 8.308 -REMARK 5 G HA3 3.800 33.530 8.308 -REMARK 5 G CA 45.100 33.530 8.308 -REMARK 5 G N 110.442 33.530 8.308 -REMARK 38 L HN 7.500 13.493 8.308 -REMARK 38 L HA 4.570 13.493 8.308 -REMARK 38 L CA 53.400 13.493 8.308 -REMARK 38 L CB 40.700 13.493 8.308 -REMARK 38 L CG 26.400 13.493 8.308 -REMARK 38 L N 119.342 13.493 8.308 -REMARK 39 S HN 7.270 18.830 8.308 -REMARK 39 S HA 4.330 18.830 8.308 -REMARK 39 S CA 60.400 18.830 8.308 -REMARK 39 S CB 63.600 18.830 8.308 -REMARK 39 S N 116.642 18.830 8.308 -REMARK 40 N HN 8.720 29.480 8.308 -REMARK 40 N HA 4.960 29.480 8.308 -REMARK 40 N CA 53.300 29.480 8.308 -REMARK 40 N CB 37.900 29.480 8.308 -REMARK 40 N N 120.842 29.480 8.308 -REMARK 41 T HN 7.950 22.650 8.308 -REMARK 41 T HA 4.770 22.650 8.308 -REMARK 41 T CA 61.900 22.650 8.308 -REMARK 41 T CB 71.200 22.650 8.308 -REMARK 41 T N 111.242 22.650 8.308 -REMARK 65 K HN 7.520 17.890 8.308 -REMARK 65 K HA 3.840 17.890 8.308 -REMARK 65 K CA 58.900 17.890 8.308 -REMARK 65 K CB 32.800 17.890 8.308 -REMARK 65 K CG 24.300 17.890 8.308 -REMARK 65 K N 118.642 17.890 8.308 -REMARK 66 W HN 7.920 19.093 8.308 -REMARK 66 W HA 4.700 19.093 8.308 -REMARK 66 W CA 58.000 19.093 8.308 -REMARK 66 W CB 31.200 19.093 8.308 -REMARK 66 W N 115.842 19.093 8.308 -REMARK 67 K HN 8.700 22.747 8.308 -REMARK 67 K HA 3.230 22.747 8.308 -REMARK 67 K CA 58.300 22.747 8.308 -REMARK 67 K CB 31.100 22.747 8.308 -REMARK 67 K CG 25.000 22.747 8.308 -REMARK 67 K N 117.242 22.747 8.308 -REMARK 105 P HA 4.230 17.020 8.308 -REMARK 105 P CA 64.500 17.020 8.308 -REMARK 105 P CB 31.800 17.020 8.308 -REMARK 105 P CG 27.200 17.020 8.308 -REMARK 106 D HN 8.200 21.597 8.308 -REMARK 106 D HA 4.510 21.597 8.308 -REMARK 106 D CA 52.800 21.597 8.308 -REMARK 106 D CB 40.100 21.597 8.308 -REMARK 106 D N 114.542 21.597 8.308 -REMARK 139 G HN 8.250 13.713 8.308 -REMARK 139 G HA2 4.380 13.713 8.308 -REMARK 139 G HA3 3.840 13.713 8.308 -REMARK 139 G CA 44.900 13.713 8.308 -REMARK 139 G N 110.842 13.713 8.308 -REMARK 140 K HN 8.780 16.097 8.308 -REMARK 140 K HA 4.020 16.097 8.308 -REMARK 140 K CA 58.500 16.097 8.308 -REMARK 140 K CB 32.000 16.097 8.308 -REMARK 140 K CG 23.500 16.097 8.308 -REMARK 140 K N 119.442 16.097 8.308 -REMARK 143 Q HN 7.400 19.503 8.308 -REMARK 143 Q HA 4.120 19.503 8.308 -REMARK 143 Q CA 58.100 19.503 8.308 -REMARK 143 Q CB 29.500 19.503 8.308 -REMARK 143 Q CG 34.300 19.503 8.308 -REMARK 143 Q N 118.042 19.503 8.308 -REMARK 144 T HN 7.980 22.553 8.308 -REMARK 144 T HA 4.530 22.553 8.308 -REMARK 144 T CA 59.700 22.553 8.308 -REMARK 144 T CB 71.100 22.553 8.308 -REMARK 144 T N 108.042 22.553 8.308 -REMARK 145 K HN 8.960 17.880 8.308 -REMARK 145 K HA 3.780 17.880 8.308 -REMARK 145 K CA 59.300 17.880 8.308 -REMARK 145 K CB 31.900 17.880 8.308 -REMARK 145 K CG 24.300 17.880 8.308 -REMARK 145 K N 125.642 17.880 8.308 -REMARK 146 E HN 9.140 15.650 8.308 -REMARK 146 E HA 3.960 15.650 8.308 -REMARK 146 E CA 60.400 15.650 8.308 -REMARK 146 E CB 28.400 15.650 8.308 -REMARK 146 E CG 36.900 15.650 8.308 -REMARK 146 E N 117.842 15.650 8.308 -REMARK 167 D HN 9.010 16.390 8.308 -REMARK 167 D HA 4.370 16.390 8.308 -REMARK 167 D CA 55.600 16.390 8.308 -REMARK 167 D CB 39.600 16.390 8.308 -REMARK 167 D N 121.742 16.390 8.308 -REMARK 168 T HN 7.070 13.370 8.308 -REMARK 168 T HA 4.770 13.370 8.308 -REMARK 168 T CA 58.100 13.370 8.308 -REMARK 168 T CB 71.100 13.370 8.308 -REMARK 168 T N 107.742 13.370 8.308 -REMARK 169 F HN 8.660 14.273 8.308 -REMARK 169 F HA 3.800 14.273 8.308 -REMARK 169 F CA 61.400 14.273 8.308 -REMARK 169 F CB 39.100 14.273 8.308 -REMARK 169 F N 119.442 14.273 8.308 -REMARK 170 E HN 8.640 24.853 8.308 -REMARK 170 E HA 4.060 24.853 8.308 -REMARK 170 E CA 59.100 24.853 8.308 -REMARK 170 E CB 29.000 24.853 8.308 -REMARK 170 E CG 36.600 24.853 8.308 -REMARK 170 E N 121.642 24.853 8.308 -REMARK 171 K HN 7.020 18.133 8.308 -REMARK 171 K HA 4.240 18.133 8.308 -REMARK 171 K CA 56.900 18.133 8.308 -REMARK 171 K CB 33.300 18.133 8.308 -REMARK 171 K CG 25.800 18.133 8.308 -REMARK 171 K N 115.642 18.133 8.308 -REMARK 172 L HN 7.410 17.697 8.308 -REMARK 172 L HA 3.650 17.697 8.308 -REMARK 172 L CA 57.700 17.697 8.308 -REMARK 172 L CB 41.300 17.697 8.308 -REMARK 172 L CG 26.800 17.697 8.308 -REMARK 172 L N 120.742 17.697 8.308 -REMARK 173 K HN 7.480 18.527 8.308 -REMARK 173 K HA 4.270 18.527 8.308 -REMARK 173 K CA 58.400 18.527 8.308 -REMARK 173 K CB 32.100 18.527 8.308 -REMARK 173 K CG 24.100 18.527 8.308 -REMARK 173 K N 116.542 18.527 8.308 -REMARK 174 D HN 7.450 15.370 8.308 -REMARK 174 D HA 4.930 15.370 8.308 -REMARK 174 D CA 54.600 15.370 8.308 -REMARK 174 D CB 41.600 15.370 8.308 -REMARK 174 D N 117.542 15.370 8.308 -REMARK 182 K HN 7.440 17.353 8.308 -REMARK 182 K HA 4.170 17.353 8.308 -REMARK 182 K CA 56.500 17.353 8.308 -REMARK 182 K CB 31.900 17.353 8.308 -REMARK 182 K CG 24.000 17.353 8.308 -REMARK 182 K N 117.542 17.353 8.308 -REMARK 183 I HN 7.680 24.973 8.308 -REMARK 183 I HA 3.930 24.973 8.308 -REMARK 183 I CA 62.600 24.973 8.308 -REMARK 183 I CB 37.700 24.973 8.308 -REMARK 183 I N 117.142 24.973 8.308 - -DATA SEQUENCE MASKGNVDLV FLFDGSMSLQ PDEFQKILDF MKDVMKKLSN TSYQFAAVQF -DATA SEQUENCE STSYKTEFDF SDYVKWKDPD ALLKHVKHML LLTNTFGAIN YVATEVFREE -DATA SEQUENCE LGARPDATKV LIIITDGEAT DSGNIDAAKD IIRYIIGIGK HFQTKESQET -DATA SEQUENCE LHKFASKPAS EFVKILDTFE KLKDLFTELQ KKIYVIEGM - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 S HA 4.480 - 3 S CA 58.100 - 3 S CB 63.700 - 4 K HN 8.500 - 4 K HA 4.310 - 4 K CA 56.300 - 4 K CB 32.700 - 4 K CG 24.600 - 4 K N 124.142 - 6 N HN 8.210 - 6 N HA 4.720 - 6 N CA 52.700 - 6 N CB 37.500 - 6 N N 119.942 - 7 V HN 6.930 - 7 V HA 4.330 - 7 V CA 61.100 - 7 V CB 34.400 - 7 V N 124.142 - 8 D HN 8.610 - 8 D HA 4.720 - 8 D CA 52.700 - 8 D CB 41.100 - 8 D N 131.942 - 9 L HN 8.540 - 9 L HA 5.400 - 9 L CA 54.200 - 9 L CB 44.500 - 9 L CG 28.000 - 9 L N 127.442 - 10 V HN 9.060 - 10 V HA 4.630 - 10 V CA 59.500 - 10 V CB 34.300 - 10 V N 124.342 - 11 F HN 8.630 - 11 F HA 5.340 - 11 F CA 56.700 - 11 F CB 42.400 - 11 F N 131.742 - 12 L HN 9.730 - 12 L HA 5.760 - 12 L CA 52.900 - 12 L CB 45.300 - 12 L CG 26.900 - 12 L N 129.642 - 13 F HN 9.540 - 13 F HA 5.840 - 13 F CA 54.900 - 13 F CB 42.800 - 13 F N 133.042 - 14 D HN 7.890 - 14 D HA 3.290 - 14 D CA 53.300 - 14 D CB 44.400 - 14 D N 127.942 - 15 G HN 8.330 - 15 G HA2 4.870 - 15 G HA3 4.420 - 15 G CA 44.500 - 15 G N 111.042 - 16 S HN 9.690 - 16 S HA 4.190 - 16 S CA 58.600 - 16 S CB 66.400 - 16 S N 116.842 - 17 M HN 8.720 - 17 M HA 3.790 - 17 M CA 57.000 - 17 M CB 32.900 - 17 M CG 29.900 - 17 M N 116.742 - 18 S HN 6.860 - 18 S HA 4.120 - 18 S CA 58.700 - 18 S CB 61.600 - 18 S N 110.942 - 19 L HN 6.930 - 19 L HA 4.330 - 19 L CA 55.400 - 19 L CB 43.600 - 19 L CG 27.400 - 19 L N 124.842 - 20 Q HN 8.920 - 20 Q HA 4.510 - 20 Q CA 53.500 - 20 Q CB 27.700 - 20 Q CG 33.900 - 20 Q N 123.042 - 21 P HA 4.380 - 21 P CA 66.400 - 21 P CB 31.700 - 21 P CG 27.800 - 22 D HN 8.780 - 22 D HA 4.330 - 22 D CA 56.100 - 22 D CB 39.900 - 22 D N 114.642 - 23 E HN 6.860 - 23 E HA 3.230 - 23 E CA 58.400 - 23 E CB 28.600 - 23 E CG 36.600 - 23 E N 122.142 - 24 F HN 7.810 - 24 F HA 3.920 - 24 F CA 61.700 - 24 F CB 39.100 - 24 F N 119.042 - 25 Q HN 7.840 - 25 Q HA 3.630 - 25 Q CA 58.200 - 25 Q CB 28.000 - 25 Q CG 33.200 - 25 Q N 115.642 - 26 K HN 7.560 - 26 K HA 4.040 - 26 K CA 59.800 - 26 K CB 32.300 - 26 K CG 25.200 - 26 K N 118.842 - 27 I HN 7.510 - 27 I HA 3.490 - 27 I CA 66.500 - 27 I CB 37.000 - 27 I N 122.042 - 28 L HN 7.250 - 28 L HA 3.440 - 28 L CA 58.100 - 28 L CB 40.600 - 28 L CG 26.100 - 28 L N 120.042 - 29 D HN 8.740 - 29 D HA 4.040 - 29 D CA 57.200 - 29 D CB 40.000 - 29 D N 118.842 - 30 F HN 7.710 - 30 F HA 4.400 - 30 F CA 60.100 - 30 F CB 38.900 - 30 F N 122.342 - 31 M HN 7.360 - 31 M HA 2.630 - 31 M CA 59.200 - 31 M CB 33.000 - 31 M CG 30.700 - 31 M N 118.042 - 32 K HN 7.730 - 32 K HA 3.400 - 32 K CA 60.500 - 32 K CB 32.600 - 32 K CG 26.100 - 32 K N 116.142 - 33 D HN 7.870 - 33 D HA 4.120 - 33 D CA 57.400 - 33 D CB 41.100 - 33 D N 119.642 - 34 V HN 7.720 - 34 V HA 2.960 - 34 V CA 66.600 - 34 V CB 31.000 - 34 V N 118.642 - 35 M HN 7.360 - 35 M HA 3.100 - 35 M CA 59.800 - 35 M CB 34.500 - 35 M CG 32.000 - 35 M N 114.942 - 36 K HN 8.250 - 36 K HA 3.880 - 36 K CA 59.900 - 36 K CB 32.100 - 36 K CG 26.000 - 36 K N 119.442 - 37 K HN 7.880 - 37 K HA 3.990 - 37 K CA 58.300 - 37 K CB 32.700 - 37 K CG 25.900 - 37 K N 120.042 - 42 S HN 8.650 - 42 S HA 4.740 - 42 S CA 58.700 - 42 S CB 63.000 - 42 S N 114.742 - 43 Y HN 8.360 - 43 Y HA 5.080 - 43 Y CA 57.800 - 43 Y CB 39.200 - 43 Y N 124.642 - 44 Q HN 8.080 - 44 Q HA 4.480 - 44 Q CA 54.800 - 44 Q CB 32.400 - 44 Q CG 34.200 - 44 Q N 116.742 - 45 F HN 5.480 - 45 F HA 6.230 - 45 F CA 56.800 - 45 F CB 45.100 - 45 F N 117.042 - 46 A HN 7.990 - 46 A HA 3.890 - 46 A CA 50.500 - 46 A CB 21.500 - 46 A N 117.842 - 47 A HN 7.390 - 47 A HA 5.640 - 47 A CA 50.800 - 47 A CB 23.900 - 47 A N 117.642 - 48 V HN 9.570 - 48 V HA 4.940 - 48 V CA 59.700 - 48 V CB 36.200 - 48 V N 124.442 - 49 Q HN 8.720 - 49 Q HA 3.920 - 49 Q CA 53.300 - 49 Q CB 30.300 - 49 Q CG 35.400 - 49 Q N 129.042 - 50 F HN 8.790 - 50 F HA 5.610 - 50 F CA 54.170 - 50 F CB 45.500 - 50 F N 124.142 - 51 S HN 8.330 - 51 S HA 4.510 - 51 S CA 58.300 - 51 S CB 62.300 - 51 S N 116.842 - 52 T HN 7.670 - 52 T HA 4.370 - 52 T CA 65.000 - 52 T CB 68.400 - 52 T N 123.642 - 53 S HN 8.870 - 53 S HA 3.410 - 53 S CA 54.400 - 53 S CB 63.500 - 53 S N 118.242 - 54 Y HN 7.140 - 54 Y HA 5.150 - 54 Y CA 53.700 - 54 Y CB 38.800 - 54 Y N 119.342 - 55 K HN 8.640 - 55 K HA 4.520 - 55 K CA 54.800 - 55 K CB 37.900 - 55 K CG 24.900 - 55 K N 124.342 - 56 T HN 9.470 - 56 T HA 4.350 - 56 T CA 63.500 - 56 T CB 67.800 - 56 T N 127.042 - 57 E HN 9.400 - 57 E HA 4.960 - 57 E CA 57.000 - 57 E CB 28.800 - 57 E CG 33.800 - 57 E N 133.742 - 58 F HN 7.420 - 58 F HA 4.910 - 58 F CA 58.100 - 58 F CB 40.100 - 58 F N 111.142 - 59 D HN 9.620 - 59 D HA 4.840 - 59 D CA 52.600 - 59 D CB 43.600 - 59 D N 122.842 - 60 F HN 7.790 - 60 F HA 4.990 - 60 F CA 60.600 - 60 F CB 38.100 - 61 S HN 8.340 - 61 S HA 4.300 - 61 S CA 61.100 - 61 S CB 62.400 - 61 S N 114.542 - 62 D HN 8.280 - 62 D HA 4.590 - 62 D CA 57.500 - 62 D CB 41.700 - 62 D N 124.742 - 63 Y HN 8.570 - 63 Y HA 4.060 - 63 Y CA 62.800 - 63 Y N 120.942 - 64 V HN 8.400 - 64 V HA 3.420 - 64 V CA 65.900 - 64 V CB 31.800 - 64 V N 117.042 - 68 D HN 6.850 - 68 D HA 4.980 - 68 D CA 50.700 - 68 D CB 42.300 - 68 D N 116.342 - 69 P HA 3.790 - 69 P CA 64.900 - 69 P CB 32.900 - 69 P CG 28.300 - 70 D HN 7.670 - 70 D HA 4.030 - 70 D CA 57.000 - 70 D CB 40.200 - 70 D N 114.142 - 71 A HN 7.230 - 71 A HA 3.810 - 71 A CA 54.100 - 71 A CB 18.100 - 71 A N 122.542 - 72 L HN 7.770 - 72 L HA 3.760 - 72 L CA 56.700 - 72 L CB 41.600 - 72 L CG 26.300 - 72 L N 116.842 - 73 L HN 6.820 - 73 L HA 4.650 - 73 L CA 53.500 - 73 L CB 41.700 - 73 L CG 26.200 - 73 L N 114.542 - 74 K HN 6.880 - 74 K HA 3.860 - 74 K CA 58.700 - 74 K CB 32.600 - 74 K CG 23.500 - 74 K N 120.842 - 75 H HN 8.620 - 75 H HA 4.740 - 75 H CA 55.200 - 75 H CB 30.100 - 75 H N 116.242 - 76 V HN 6.940 - 76 V HA 3.700 - 76 V CA 63.900 - 76 V CB 32.000 - 76 V N 122.142 - 77 K HN 9.510 - 77 K HA 4.670 - 77 K CA 54.000 - 77 K CB 34.200 - 77 K CG 24.300 - 77 K N 130.942 - 78 H HN 8.580 - 78 H HA 4.160 - 78 H CA 54.600 - 78 H CB 32.000 - 78 H N 129.942 - 79 M HN 9.320 - 79 M HA 3.680 - 79 M CA 60.600 - 79 M CB 33.500 - 79 M CG 35.000 - 79 M N 131.142 - 80 L HN 8.370 - 80 L HA 2.880 - 80 L CA 55.600 - 80 L CB 39.200 - 80 L CG 26.100 - 80 L N 113.542 - 81 L HN 6.970 - 81 L HA 4.840 - 81 L CA 54.700 - 81 L CB 43.000 - 81 L CG 25.500 - 81 L N 121.342 - 82 L HN 7.280 - 82 L HA 4.510 - 82 L CA 54.600 - 82 L CB 39.400 - 82 L CG 26.800 - 82 L N 121.942 - 83 T HN 7.820 - 83 T HA 4.340 - 83 T CA 59.700 - 83 T CB 69.800 - 83 T N 118.042 - 84 N HN 9.140 - 84 N HA 5.250 - 84 N CA 52.700 - 84 N CB 36.400 - 84 N N 129.142 - 85 T HN 8.680 - 85 T HA 2.970 - 85 T CA 66.200 - 85 T CB 68.400 - 85 T N 120.342 - 86 F HN 10.430 - 86 F HA 3.630 - 86 F CA 64.300 - 86 F CB 37.800 - 86 F N 122.442 - 87 G HN 10.250 - 87 G HA2 4.160 - 87 G HA3 3.700 - 87 G CA 46.300 - 87 G N 111.442 - 88 A HN 7.960 - 88 A HA 2.820 - 88 A CA 54.100 - 88 A CB 20.600 - 88 A N 125.942 - 89 I HN 7.870 - 89 I HA 3.140 - 89 I CA 65.900 - 89 I CB 37.600 - 89 I N 119.842 - 90 N HN 7.570 - 90 N HA 4.190 - 90 N CA 57.700 - 90 N CB 39.000 - 90 N N 118.042 - 91 Y HN 8.140 - 91 Y HA 3.940 - 91 Y CA 61.300 - 91 Y CB 37.700 - 91 Y N 122.742 - 92 V HN 8.150 - 92 V HA 3.300 - 92 V CA 66.200 - 92 V CB 31.100 - 92 V N 120.442 - 93 A HN 8.080 - 93 A HA 4.100 - 93 A CA 55.200 - 93 A CB 18.400 - 93 A N 119.042 - 94 T HN 7.750 - 94 T HA 4.350 - 94 T CA 63.000 - 94 T CB 70.100 - 94 T N 105.142 - 95 E HN 8.500 - 95 E HA 4.440 - 95 E CA 55.700 - 95 E CB 29.500 - 95 E CG 35.100 - 95 E N 118.042 - 96 V HN 7.070 - 96 V HA 4.110 - 96 V CA 64.000 - 96 V CB 31.900 - 96 V N 118.242 - 97 F HN 7.100 - 97 F HA 4.590 - 97 F CA 58.400 - 97 F CB 37.100 - 97 F N 119.042 - 98 R HN 7.670 - 98 R HA 4.680 - 98 R CA 53.900 - 98 R CB 33.200 - 98 R CG 26.700 - 99 E HN 9.540 - 99 E HA 4.440 - 99 E CA 59.300 - 99 E CB 29.500 - 99 E CG 36.400 - 99 E N 130.142 - 100 E HN 10.220 - 100 E HA 4.180 - 100 E CA 59.300 - 100 E CB 28.300 - 100 E CG 36.500 - 100 E N 120.642 - 101 L HN 7.370 - 101 L HA 4.660 - 101 L CA 54.200 - 101 L CB 41.600 - 101 L CG 27.900 - 101 L N 119.242 - 102 G HN 7.860 - 102 G HA2 4.390 - 102 G HA3 3.720 - 102 G CA 45.200 - 102 G N 104.742 - 103 A HN 7.530 - 103 A HA 3.380 - 103 A CA 52.300 - 103 A CB 18.500 - 103 A N 124.942 - 104 R HN 10.000 - 104 R HA 4.600 - 104 R CA 53.500 - 104 R CB 30.200 - 104 R N 126.642 - 107 A HN 7.200 - 107 A HA 4.190 - 107 A CA 51.400 - 107 A CB 20.300 - 107 A N 122.142 - 108 T HN 8.280 - 108 T HA 3.990 - 108 T CA 63.900 - 108 T CB 69.300 - 108 T N 120.342 - 109 K HN 8.400 - 109 K HA 4.730 - 109 K CA 56.000 - 109 K CB 33.800 - 109 K CG 24.000 - 109 K N 129.042 - 110 V HN 8.840 - 110 V HA 4.930 - 110 V CA 60.600 - 110 V CB 35.500 - 110 V N 124.842 - 111 L HN 9.720 - 111 L HA 5.370 - 111 L CA 52.700 - 111 L CB 47.700 - 111 L CG 27.700 - 111 L N 130.642 - 112 I HN 9.060 - 112 I HA 5.150 - 112 I CA 59.800 - 112 I CB 38.500 - 112 I N 125.042 - 113 I HN 9.260 - 113 I HA 5.450 - 113 I CA 60.200 - 113 I CB 39.000 - 113 I N 128.942 - 114 I HN 9.090 - 114 I HA 5.140 - 114 I CA 60.600 - 114 I CB 40.800 - 114 I N 128.042 - 115 T HN 9.350 - 115 T HA 5.640 - 115 T CA 59.500 - 115 T CB 71.200 - 115 T N 120.542 - 116 D HN 8.600 - 116 D HA 5.800 - 116 D CA 51.600 - 116 D CB 43.900 - 116 D N 126.842 - 117 G HN 8.300 - 117 G HA2 3.930 - 117 G HA3 3.650 - 117 G CA 45.800 - 117 G N 114.442 - 118 E HN 8.070 - 118 E HA 4.300 - 118 E CA 56.200 - 118 E CB 30.900 - 118 E CG 37.200 - 118 E N 116.542 - 119 A HN 8.560 - 119 A HA 5.210 - 119 A CA 52.500 - 119 A CB 20.500 - 119 A N 122.942 - 120 T HN 9.240 - 120 T HA 4.510 - 120 T CA 61.000 - 120 T CB 69.800 - 120 T N 111.542 - 121 D HN 8.390 - 121 D HA 4.900 - 121 D CA 51.700 - 121 D CB 40.700 - 121 D N 123.742 - 122 S HN 7.450 - 122 S HA 3.860 - 122 S CA 56.700 - 122 S CB 64.500 - 122 S N 109.642 - 123 G HN 6.670 - 123 G HA2 4.100 - 123 G HA3 3.490 - 123 G CA 44.700 - 123 G N 106.342 - 124 N HN 8.650 - 124 N HA 5.000 - 124 N CA 52.300 - 124 N CB 41.900 - 124 N N 120.242 - 125 I HN 8.930 - 125 I HA 4.940 - 125 I CA 60.100 - 125 I CB 38.100 - 125 I N 114.742 - 126 D HN 8.900 - 126 D HA 4.220 - 126 D CA 58.000 - 126 D CB 39.600 - 126 D N 127.142 - 127 A HN 9.000 - 127 A HA 4.120 - 127 A CA 53.800 - 127 A CB 18.000 - 127 A N 120.342 - 128 A HN 7.980 - 128 A HA 4.420 - 128 A CA 50.100 - 128 A CB 19.700 - 128 A N 118.442 - 129 K HN 7.250 - 129 K HA 3.950 - 129 K CA 59.500 - 129 K CB 32.200 - 129 K CG 23.800 - 129 K N 119.042 - 130 D HN 8.490 - 130 D HA 4.620 - 130 D CA 54.000 - 130 D CB 40.100 - 130 D N 117.942 - 131 I HN 7.510 - 131 I HA 3.740 - 131 I CA 60.400 - 131 I CB 39.700 - 131 I N 121.942 - 132 I HN 8.440 - 132 I HA 3.700 - 132 I CA 61.900 - 132 I CB 37.400 - 132 I N 131.242 - 133 R HN 8.880 - 133 R HA 5.200 - 133 R CA 55.200 - 133 R CB 31.600 - 133 R N 129.042 - 134 Y HN 8.970 - 134 Y HA 5.530 - 134 Y CA 56.700 - 134 Y CB 42.000 - 134 Y N 125.242 - 135 I HN 9.130 - 135 I HA 5.190 - 135 I CA 58.500 - 135 I CB 40.700 - 135 I N 124.942 - 136 I HN 9.380 - 136 I HA 4.890 - 136 I CA 59.000 - 136 I CB 39.300 - 136 I N 128.642 - 137 G HN 8.760 - 137 G HA2 4.860 - 137 G HA3 2.260 - 137 G CA 44.000 - 137 G N 114.142 - 138 I HN 8.440 - 138 I HA 4.940 - 138 I CA 59.600 - 138 I CB 41.500 - 138 I N 122.742 - 141 H HN 9.090 - 141 H HA 4.330 - 141 H CA 58.100 - 141 H CB 28.600 - 141 H N 119.642 - 142 F HN 7.610 - 142 F HA 5.560 - 142 F CA 57.000 - 142 F CB 38.800 - 142 F N 117.042 - 147 S HN 7.810 - 147 S HA 4.300 - 147 S CA 61.700 - 147 S CB 62.900 - 147 S N 116.242 - 148 Q HN 7.640 - 148 Q HA 4.180 - 148 Q CA 56.800 - 148 Q CB 30.600 - 148 Q CG 36.200 - 148 Q N 124.542 - 149 E HN 7.850 - 149 E HA 2.880 - 149 E CA 58.200 - 149 E CB 28.500 - 149 E CG 37.100 - 149 E N 115.842 - 150 T HN 7.550 - 150 T HA 4.110 - 150 T CA 65.200 - 150 T CB 69.000 - 150 T N 112.342 - 151 L HN 7.350 - 151 L HA 4.370 - 151 L CA 55.300 - 151 L CB 41.100 - 151 L CG 26.000 - 151 L N 118.042 - 152 H HN 7.760 - 152 H HA 4.060 - 152 H CA 58.300 - 152 H CB 30.500 - 152 H N 117.842 - 153 K HN 7.540 - 153 K HA 4.070 - 153 K CA 57.400 - 153 K CB 31.100 - 153 K CG 22.500 - 153 K N 114.742 - 154 F HN 7.020 - 154 F HA 4.490 - 154 F CA 56.700 - 154 F CB 39.700 - 154 F N 116.442 - 155 A HN 6.940 - 155 A HA 4.140 - 155 A CA 51.500 - 155 A CB 22.500 - 155 A N 122.042 - 156 S HN 8.160 - 156 S HA 4.010 - 156 S CA 61.500 - 156 S CB 61.500 - 156 S N 119.442 - 157 K HN 7.670 - 157 K HA 4.540 - 157 K CA 53.100 - 157 K CB 33.000 - 157 K CG 24.900 - 157 K N 117.642 - 158 P HA 4.660 - 158 P CA 62.000 - 158 P CB 34.000 - 158 P CG 25.000 - 159 A HN 9.000 - 159 A HA 4.060 - 159 A CA 55.300 - 159 A CB 17.000 - 159 A N 128.442 - 160 S HN 8.120 - 160 S HA 4.000 - 160 S CA 60.500 - 160 S CB 61.900 - 160 S N 109.042 - 161 E HN 7.530 - 161 E HA 4.240 - 161 E CA 56.300 - 161 E CB 30.800 - 161 E CG 35.400 - 161 E N 120.042 - 162 F HN 7.170 - 162 F HA 4.540 - 162 F CA 59.600 - 162 F CB 40.700 - 162 F N 116.442 - 163 V HN 7.480 - 163 V HA 4.710 - 163 V CA 60.900 - 163 V CB 32.300 - 163 V N 118.642 - 164 K HN 9.240 - 164 K HA 4.590 - 164 K CA 52.800 - 164 K CB 34.000 - 164 K CG 24.000 - 164 K N 131.042 - 165 I HN 8.420 - 165 I HA 4.960 - 165 I CA 56.700 - 165 I CB 36.000 - 165 I N 125.742 - 166 L HN 8.920 - 166 L HA 4.780 - 166 L CA 52.200 - 166 L CB 44.600 - 166 L CG 26.900 - 166 L N 127.942 - 175 L HN 7.540 - 175 L HA 4.360 - 175 L CA 56.400 - 175 L CB 42.700 - 175 L CG 27.100 - 175 L N 121.142 - 176 F HN 8.940 - 176 F HA 4.020 - 176 F CA 62.900 - 176 F CB 38.500 - 176 F N 119.642 - 177 T HN 8.000 - 177 T HA 3.730 - 177 T CA 66.100 - 177 T CB 68.400 - 177 T N 112.942 - 178 E HN 7.570 - 178 E HA 4.100 - 178 E CA 58.400 - 178 E CB 29.700 - 178 E CG 35.800 - 178 E N 120.842 - 179 L HN 7.940 - 179 L HA 3.790 - 179 L CA 57.400 - 179 L CB 42.000 - 179 L CG 26.700 - 179 L N 120.742 - 180 Q HN 8.310 - 180 Q HA 3.470 - 180 Q CA 58.700 - 180 Q CB 27.700 - 180 Q CG 33.600 - 180 Q N 118.042 - 181 K HN 7.160 - 181 K HA 3.950 - 181 K CA 58.900 - 181 K CB 32.800 - 181 K CG 24.300 - 181 K N 116.442 - 184 Y HN 7.770 - 184 Y HA 4.560 - 184 Y CA 58.400 - 184 Y CB 38.100 - 184 Y N 120.542 - 185 V HN 7.540 - 185 V HA 4.020 - 185 V CA 62.800 - 185 V CB 32.100 - 185 V N 118.942 - 186 I HN 7.780 - 186 I HA 4.080 - 186 I CA 61.700 - 186 I CB 38.400 - 186 I N 122.142 - 187 E HN 8.140 - 187 E HA 4.170 - 187 E CA 56.800 - 187 E CB 30.600 - 187 E CG 36.200 - 187 E N 123.642 - 188 G HN 7.790 - 188 G HA2 3.730 - 188 G HA3 3.730 - 188 G CA 46.000 - 188 G N 115.642 - -S2 -3 0.318368923187 S -4 0.335678540548 K -6 0.565094138288 N -7 0.757444497997 V -8 0.828016526686 D -9 0.891770713882 L -10 0.915556153083 V -11 0.93456256548 F -12 0.946389835819 L -13 0.946279321984 F -14 0.925935260134 D -15 0.894084521356 G -16 0.859486232705 S -17 0.827122875494 M -18 0.769585844264 S -19 0.723799565891 L -20 0.73376938992 Q -21 0.795974475343 P -22 0.880443969215 D -23 0.912225922757 E -24 0.914540319675 F -25 0.912262282151 Q -26 0.91234592725 K -27 0.922187251583 I -28 0.919932527208 L -29 0.921340030194 D -30 0.920875177444 F -31 0.935124910028 M -32 0.939850420902 K -33 0.94563156707 D -34 0.943587067539 V -35 0.937844329652 M -36 0.905557274925 K -37 0.866230313877 K -42 0.743493225046 S -43 0.802731998506 Y -44 0.866422205085 Q -45 0.921397582053 F -46 0.932020946991 A -47 0.936783231113 A -48 0.93383075865 V -49 0.916385968045 Q -50 0.900542105221 F -51 0.881945931699 S -52 0.894601416962 T -53 0.905368607612 S -54 0.914166675098 Y -55 0.900642888838 K -56 0.889102277251 T -57 0.873275454906 E -58 0.854426727474 F -59 0.835102701724 D -60 0.841059732127 F -61 0.861618596112 S -62 0.892010435925 D -63 0.906141805224 Y -64 0.909136462796 V -68 0.83744674715 D -69 0.864333189455 P -70 0.893654585079 D -71 0.886881942235 A -72 0.878652203312 L -73 0.851961506426 L -74 0.821189902499 K -75 0.801916289866 H -76 0.820765277371 V -77 0.868048699104 K -78 0.911429940141 H -79 0.928066471844 M -80 0.912801325564 L -81 0.866348300827 L -82 0.832068816206 L -83 0.84191434388 T -84 0.888776825668 N -85 0.931252756441 T -86 0.932901235413 F -87 0.917700369118 G -88 0.916992453542 A -89 0.919686349285 I -90 0.925588643915 N -91 0.914778412279 Y -92 0.895667946248 V -93 0.843401624564 A -94 0.765302407277 T -95 0.711434079837 E -96 0.727912334619 V -97 0.791969085755 F -98 0.868558604554 R -99 0.885544866483 E -100 0.870089996375 E -101 0.837463546878 L -102 0.812049245146 G -103 0.812235337224 A -104 0.817696580855 R -107 0.83359382389 A -108 0.855180502106 T -109 0.877660705635 K -110 0.909842938708 V -111 0.928489212061 L -112 0.930686703919 I -113 0.928987713316 I -114 0.925829043689 I -115 0.917677381287 T -116 0.878787817644 D -117 0.814648752335 G -118 0.765473322623 E -119 0.752424313083 A -120 0.776417162103 T -121 0.810600284357 D -122 0.83569033723 S -123 0.846324756558 G -124 0.865325471959 N -125 0.881864113695 I -126 0.893622160195 D -127 0.873084014228 A -128 0.849729290897 A -129 0.830309214097 K -130 0.813566073154 D -131 0.822926555729 I -132 0.845865010759 I -133 0.891834662301 R -134 0.916404990215 Y -135 0.929990326217 I -136 0.929580709314 I -137 0.925267461749 G -138 0.912073789491 I -141 0.889409370917 H -142 0.89764006792 F -147 0.846199374384 S -148 0.861478212024 Q -149 0.89172594958 E -150 0.881396087433 T -151 0.864015340108 L -152 0.851510053997 H -153 0.840015005971 K -154 0.845871098719 F -155 0.847535189929 A -156 0.859645246191 S -157 0.852675263493 K -158 0.852642774435 P -159 0.840242795207 A -160 0.824513350809 S -161 0.805689041923 E -162 0.824640733343 F -163 0.866807642358 V -164 0.911379119318 K -165 0.924158650379 I -166 0.915809459512 L -175 0.76533296232 L -176 0.875962199324 F -177 0.893557987216 T -178 0.888774490578 E -179 0.884564003931 L -180 0.885652326592 Q -181 0.873787237444 K -184 0.614919464374 Y -185 0.523772534849 V -186 0.421899397358 I -187 0.369975058534 E -188 0.329190865696 G - -pH -7.20 diff --git a/train_model/shifts/4554.tab b/train_model/shifts/4554.tab deleted file mode 100644 index 09ea2f2..0000000 --- a/train_model/shifts/4554.tab +++ /dev/null @@ -1,903 +0,0 @@ -REMARK 50 I N 120.112 28.740 16.971 -REMARK 50 I HN 7.958 28.740 16.971 -REMARK 50 I CA 64.625 28.740 16.971 -REMARK 50 I CB 39.014 28.740 16.971 -REMARK 50 I C 179.248 28.740 16.971 -REMARK 51 G N 106.515 40.780 16.971 -REMARK 51 G HN 7.677 40.780 16.971 -REMARK 51 G CA 46.139 40.780 16.971 -REMARK 51 G C 172.534 40.780 16.971 -REMARK 52 R N 116.964 28.407 16.971 -REMARK 52 R HN 6.868 28.407 16.971 -REMARK 52 R CA 53.644 28.407 16.971 -REMARK 52 R CB 29.825 28.407 16.971 -REMARK 55 P C 179.743 29.510 16.971 -REMARK 56 G N 112.525 42.677 16.971 -REMARK 56 G HN 7.682 42.677 16.971 -REMARK 56 G CA 46.769 42.677 16.971 -REMARK 56 G C 173.161 42.677 16.971 -REMARK 57 R N 116.941 46.663 16.971 -REMARK 57 R HN 7.211 46.663 16.971 -REMARK 57 R CA 53.950 46.663 16.971 -REMARK 57 R CB 35.037 46.663 16.971 -REMARK 57 R C 174.787 46.663 16.971 -REMARK 58 K N 123.554 33.643 16.971 -REMARK 58 K HN 8.060 33.643 16.971 -REMARK 58 K CA 56.652 33.643 16.971 -REMARK 58 K CB 32.197 33.643 16.971 -REMARK 58 K C 175.066 33.643 16.971 -REMARK 87 D N 122.162 29.080 16.971 -REMARK 87 D HN 8.665 29.080 16.971 -REMARK 87 D CA 53.206 29.080 16.971 -REMARK 87 D CB 39.505 29.080 16.971 -REMARK 87 D C 175.414 29.080 16.971 -REMARK 129 E N 123.652 31.150 16.971 -REMARK 129 E HN 8.913 31.150 16.971 -REMARK 129 E CA 53.124 31.150 16.971 -REMARK 129 E CB 29.721 31.150 16.971 -REMARK 130 P CA 65.984 48.573 16.971 -REMARK 130 P CB 32.205 48.573 16.971 -REMARK 130 P C 178.504 48.573 16.971 -REMARK 131 D N 114.886 45.990 16.971 -REMARK 131 D HN 9.228 45.990 16.971 -REMARK 131 D CA 56.561 45.990 16.971 -REMARK 131 D CB 39.958 45.990 16.971 -REMARK 131 D C 176.111 45.990 16.971 -REMARK 132 D N 117.958 32.487 16.971 -REMARK 132 D HN 8.256 32.487 16.971 -REMARK 132 D CA 55.010 32.487 16.971 -REMARK 132 D CB 41.316 32.487 16.971 -REMARK 132 D C 175.159 32.487 16.971 -REMARK 159 R N 131.571 40.193 16.971 -REMARK 159 R HN 8.040 40.193 16.971 -REMARK 159 R CA 58.741 40.193 16.971 -REMARK 159 R CB 30.970 40.193 16.971 - -DATA SEQUENCE MISLIAALAV DRVIGMENAM PWNLPADLAW FKRNTLNKPV IMGRHTWESI -DATA SEQUENCE GRPLPGRKNI ILSSQPGTDD RVTWVKSVDE AIAACGDVPE IMVIGGGRVY -DATA SEQUENCE EQFLPKAQKL YLTHIDAEVE GDTHFPDYEP DDWESVFSEF HDADAQNSHS -DATA SEQUENCE YCFEILERR - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M CA 55.509 - 1 M CB 32.998 - 2 I N 124.139 - 2 I HN 9.428 - 2 I CA 61.227 - 2 I CB 39.116 - 2 I C 174.439 - 3 S N 125.727 - 3 S HN 9.414 - 3 S CA 56.372 - 3 S CB 65.647 - 3 S C 173.602 - 4 L N 121.477 - 4 L HN 8.503 - 4 L CA 53.446 - 4 L CB 43.633 - 4 L C 175.507 - 5 I N 119.082 - 5 I HN 8.468 - 5 I CA 57.940 - 5 I CB 41.612 - 5 I C 172.998 - 6 A N 128.256 - 6 A HN 8.672 - 6 A CA 52.264 - 6 A CB 26.631 - 6 A C 174.299 - 7 A N 127.606 - 7 A HN 10.408 - 7 A CA 50.950 - 7 A CB 20.864 - 7 A C 174.717 - 8 L N 122.570 - 8 L HN 9.139 - 8 L CA 54.017 - 8 L CB 45.871 - 8 L C 175.972 - 9 A N 126.109 - 9 A HN 8.644 - 9 A CA 49.915 - 9 A CB 19.396 - 9 A C 176.204 - 10 V N 117.960 - 10 V HN 7.636 - 10 V CA 65.081 - 10 V CB 31.628 - 10 V C 177.970 - 11 D N 122.427 - 11 D HN 9.247 - 11 D CA 56.037 - 11 D CB 38.734 - 11 D C 174.903 - 12 R N 107.745 - 12 R HN 8.530 - 12 R CA 57.354 - 12 R CB 27.627 - 12 R C 175.740 - 13 V N 120.461 - 13 V HN 7.100 - 13 V CA 66.022 - 13 V CB 33.050 - 14 I CA 60.770 - 14 I CB 41.092 - 14 I C 175.577 - 15 G N 105.202 - 15 G HN 7.318 - 15 G CA 45.156 - 15 G C 170.884 - 16 M N 119.421 - 16 M HN 8.763 - 16 M CA 55.335 - 16 M CB 34.818 - 17 E N 130.383 - 17 E HN 10.204 - 17 E CA 57.611 - 17 E CB 27.052 - 17 E C 175.577 - 18 N N 114.761 - 18 N HN 9.778 - 18 N CA 54.293 - 18 N CB 38.749 - 18 N C 175.577 - 19 A N 119.752 - 19 A HN 7.572 - 19 A CA 50.367 - 19 A CB 22.174 - 19 A C 176.367 - 20 M N 120.626 - 20 M HN 8.543 - 20 M CA 52.916 - 20 M CB 32.114 - 21 P CA 62.534 - 21 P CB 28.919 - 21 P C 173.881 - 22 W N 116.084 - 22 W HN 7.259 - 22 W CA 57.283 - 22 W CB 29.010 - 22 W C 173.649 - 23 N N 116.606 - 23 N HN 8.943 - 23 N CA 53.318 - 23 N CB 40.188 - 23 N C 173.091 - 24 L N 126.273 - 24 L HN 9.394 - 24 L CA 51.668 - 24 L CB 43.763 - 25 P CA 65.319 - 25 P CB 31.490 - 25 P C 179.294 - 26 A N 120.775 - 26 A HN 9.436 - 26 A CA 55.064 - 26 A CB 19.304 - 26 A C 181.385 - 27 D N 117.260 - 27 D HN 7.740 - 27 D CA 57.083 - 27 D CB 43.412 - 27 D C 177.598 - 28 L N 118.610 - 28 L HN 7.568 - 28 L CA 58.210 - 28 L CB 40.330 - 28 L C 180.316 - 29 A N 120.365 - 29 A HN 7.734 - 29 A CA 55.091 - 29 A CB 18.052 - 29 A C 178.795 - 30 W N 123.417 - 30 W HN 7.308 - 30 W CA 59.982 - 30 W CB 29.996 - 30 W C 177.738 - 31 F N 122.806 - 31 F HN 9.373 - 31 F CA 63.312 - 31 F CB 38.873 - 31 F C 179.526 - 32 K N 121.564 - 32 K HN 8.556 - 32 K CA 60.460 - 32 K CB 32.522 - 32 K C 178.016 - 33 R N 116.397 - 33 R HN 7.884 - 33 R CA 58.692 - 33 R CB 29.764 - 33 R C 178.435 - 34 N N 111.439 - 34 N HN 7.102 - 34 N CA 54.505 - 34 N CB 39.262 - 35 T N 106.642 - 35 T HN 7.142 - 35 T CA 61.829 - 35 T CB 70.543 - 35 T C 174.485 - 36 L N 124.315 - 36 L HN 7.183 - 36 L CA 57.060 - 36 L CB 41.825 - 36 L C 173.997 - 37 N N 115.771 - 37 N HN 8.426 - 37 N CA 54.693 - 37 N CB 37.520 - 37 N C 173.382 - 38 K N 119.764 - 38 K HN 7.689 - 38 K CA 54.164 - 38 K CB 34.506 - 39 P CA 62.500 - 39 P CB 32.291 - 39 P C 175.600 - 40 V N 111.645 - 40 V HN 8.527 - 40 V CA 56.588 - 40 V CB 34.228 - 40 V C 173.718 - 41 I N 121.233 - 41 I HN 8.481 - 41 I CA 59.481 - 41 I CB 40.676 - 41 I C 174.834 - 42 M N 123.295 - 42 M HN 9.035 - 42 M CA 52.199 - 42 M CB 39.636 - 42 M C 174.555 - 43 G N 105.432 - 43 G HN 9.048 - 43 G CA 44.369 - 43 G C 175.136 - 44 R N 118.763 - 44 R HN 7.633 - 44 R CA 61.019 - 44 R CB 30.068 - 44 R C 178.551 - 45 H N 113.616 - 45 H HN 7.429 - 45 H CA 57.916 - 45 H CB 27.052 - 45 H C 178.179 - 46 T N 121.167 - 46 T HN 8.076 - 46 T CA 68.772 - 46 T CB 68.772 - 46 T C 176.413 - 47 W N 123.330 - 47 W HN 8.331 - 47 W CA 59.650 - 47 W CB 30.276 - 47 W C 177.134 - 48 E N 117.821 - 48 E HN 8.199 - 48 E CA 58.884 - 48 E CB 28.577 - 48 E C 178.597 - 49 S N 114.305 - 49 S HN 7.873 - 49 S CA 60.489 - 49 S CB 63.572 - 49 S C 175.901 - 53 P CA 62.072 - 53 P CB 31.805 - 53 P C 177.041 - 54 L N 126.301 - 54 L HN 9.885 - 54 L CA 53.228 - 54 L CB 40.851 - 59 N N 125.039 - 59 N HN 9.057 - 59 N CA 52.949 - 59 N CB 41.145 - 59 N C 172.650 - 60 I N 126.137 - 60 I HN 8.878 - 60 I CA 59.750 - 60 I CB 39.050 - 60 I C 172.557 - 61 I N 127.122 - 61 I HN 8.876 - 61 I CA 57.669 - 61 I CB 37.036 - 61 I C 175.879 - 62 L N 125.423 - 62 L HN 8.223 - 62 L CA 53.771 - 62 L CB 42.895 - 62 L C 175.740 - 63 S N 114.761 - 63 S HN 8.689 - 63 S CA 58.654 - 63 S CB 65.012 - 63 S C 174.346 - 64 S N 122.762 - 64 S HN 10.221 - 64 S CA 60.477 - 64 S CB 64.414 - 64 S C 175.112 - 65 Q N 123.017 - 65 Q HN 8.652 - 65 Q CA 53.124 - 65 Q CB 29.513 - 66 P CA 62.826 - 66 P CB 32.010 - 66 P C 177.343 - 67 G N 109.454 - 67 G HN 8.134 - 67 G CA 42.550 - 67 G C 174.508 - 68 T N 106.177 - 68 T HN 5.752 - 68 T CA 60.312 - 68 T CB 69.166 - 68 T C 174.346 - 69 D N 120.330 - 69 D HN 7.432 - 69 D CA 55.282 - 69 D CB 41.825 - 69 D C 176.390 - 70 D N 126.917 - 70 D HN 9.036 - 70 D CA 55.265 - 70 D CB 40.276 - 70 D C 177.203 - 71 R N 118.232 - 71 R HN 8.986 - 71 R CA 57.307 - 71 R CB 31.990 - 71 R C 176.111 - 72 V N 108.493 - 72 V HN 7.287 - 72 V CA 58.159 - 72 V CB 33.500 - 72 V C 173.068 - 73 T N 117.244 - 73 T HN 8.088 - 73 T CA 62.714 - 73 T CB 70.249 - 73 T C 172.022 - 74 W N 128.837 - 74 W HN 8.906 - 74 W CA 56.035 - 74 W CB 28.864 - 74 W C 176.832 - 75 V N 116.622 - 75 V HN 9.203 - 75 V CA 58.945 - 75 V CB 35.914 - 75 V C 174.857 - 76 K N 115.584 - 76 K HN 8.277 - 76 K CA 55.553 - 76 K CB 34.096 - 76 K C 175.623 - 77 S N 108.749 - 77 S HN 7.223 - 77 S CA 57.195 - 77 S CB 66.708 - 77 S C 174.067 - 78 V N 122.695 - 78 V HN 8.968 - 78 V CA 67.094 - 78 V CB 31.443 - 78 V C 177.366 - 79 D N 118.071 - 79 D HN 8.615 - 79 D CA 57.585 - 79 D CB 39.714 - 79 D C 180.084 - 80 E N 120.635 - 80 E HN 8.000 - 80 E CA 59.202 - 80 E CB 30.731 - 80 E C 179.271 - 81 A N 122.901 - 81 A HN 8.264 - 81 A CA 55.487 - 81 A CB 17.961 - 81 A C 177.970 - 82 I N 116.075 - 82 I HN 8.027 - 82 I CA 65.674 - 82 I CB 38.706 - 82 I C 180.456 - 83 A N 123.706 - 83 A HN 8.175 - 83 A CA 54.979 - 83 A CB 17.970 - 83 A C 180.525 - 84 A N 119.346 - 84 A HN 8.075 - 84 A CA 53.776 - 84 A CB 18.072 - 84 A C 177.157 - 85 C N 114.394 - 85 C HN 7.402 - 85 C CA 62.015 - 85 C CB 27.847 - 85 C C 175.391 - 86 G N 103.101 - 86 G HN 7.287 - 86 G CA 44.919 - 86 G C 173.277 - 88 V N 114.973 - 88 V HN 7.316 - 88 V CA 57.906 - 88 V CB 32.322 - 89 P CA 64.519 - 89 P CB 32.203 - 89 P C 177.854 - 90 E N 116.615 - 90 E HN 7.729 - 90 E CA 55.820 - 90 E CB 32.845 - 90 E C 173.370 - 91 I N 130.104 - 91 I HN 8.847 - 91 I CA 61.274 - 91 I CB 41.393 - 91 I C 173.835 - 92 M N 121.489 - 92 M HN 7.974 - 92 M CA 51.931 - 92 M CB 30.106 - 92 M C 174.090 - 93 V N 125.298 - 93 V HN 9.324 - 93 V CA 62.091 - 93 V CB 31.443 - 93 V C 177.226 - 94 I N 118.482 - 94 I HN 8.554 - 94 I CA 60.996 - 94 I CB 37.667 - 94 I C 173.579 - 95 G N 102.691 - 95 G HN 6.056 - 95 G CA 41.349 - 95 G C 174.578 - 96 G N 112.501 - 96 G HN 7.700 - 96 G CA 46.522 - 96 G C 173.927 - 97 G N 108.472 - 97 G HN 7.425 - 97 G CA 49.396 - 97 G C 175.414 - 98 R N 123.629 - 98 R HN 9.877 - 98 R CA 58.360 - 98 R CB 29.664 - 98 R C 180.944 - 99 V N 122.974 - 99 V HN 7.497 - 99 V CA 68.544 - 99 V CB 31.531 - 99 V C 178.899 - 100 Y N 120.179 - 100 Y HN 9.621 - 100 Y CA 60.157 - 100 Y CB 37.954 - 100 Y C 178.365 - 101 E N 115.906 - 101 E HN 8.182 - 101 E CA 59.932 - 101 E CB 29.680 - 101 E C 178.620 - 102 Q N 114.072 - 102 Q HN 7.301 - 102 Q CA 57.887 - 102 Q CB 32.714 - 102 Q C 177.459 - 103 F N 113.616 - 103 F HN 8.190 - 103 F CA 60.481 - 103 F CB 41.531 - 103 F C 177.180 - 104 L N 123.339 - 104 L HN 8.538 - 104 L CA 60.925 - 104 L CB 38.250 - 105 P CA 65.342 - 105 P CB 31.212 - 105 P C 177.482 - 106 K N 112.927 - 106 K HN 7.439 - 106 K CA 55.572 - 106 K CB 34.595 - 106 K C 176.065 - 107 A N 122.651 - 107 A HN 8.008 - 107 A CA 52.493 - 107 A CB 20.935 - 108 Q N 118.294 - 108 Q HN 9.323 - 108 Q CA 55.580 - 108 Q CB 31.524 - 108 Q C 175.484 - 109 K N 120.843 - 109 K HN 7.822 - 109 K CA 56.015 - 109 K CB 36.898 - 109 K C 174.137 - 110 L N 121.616 - 110 L HN 9.015 - 110 L CA 52.973 - 110 L CB 44.462 - 110 L C 174.764 - 111 Y N 122.037 - 111 Y HN 9.408 - 111 Y CA 56.299 - 111 Y CB 38.435 - 111 Y C 174.206 - 112 L N 122.458 - 112 L HN 9.734 - 112 L CA 52.718 - 112 L CB 45.119 - 112 L C 175.670 - 113 T N 117.736 - 113 T HN 8.083 - 113 T CA 60.162 - 113 T CB 68.818 - 113 T C 173.416 - 114 H N 126.104 - 114 H HN 9.292 - 114 H CA 55.089 - 114 H CB 30.900 - 114 H C 175.833 - 115 I N 127.126 - 115 I HN 9.135 - 115 I CA 60.741 - 115 I CB 39.220 - 115 I C 176.832 - 116 D N 129.899 - 116 D HN 8.415 - 116 D CA 53.509 - 116 D CB 38.500 - 116 D C 173.927 - 117 A N 124.188 - 117 A HN 7.801 - 117 A CA 51.049 - 117 A CB 20.298 - 117 A C 174.578 - 118 E N 123.420 - 118 E HN 8.629 - 118 E CA 55.278 - 118 E CB 29.178 - 118 E C 175.321 - 119 V N 119.754 - 119 V HN 8.278 - 119 V CA 58.730 - 119 V CB 35.321 - 119 V C 174.787 - 120 E N 124.162 - 120 E HN 8.474 - 120 E CA 56.408 - 120 E CB 30.245 - 120 E C 175.995 - 121 G N 107.202 - 121 G HN 8.594 - 121 G CA 45.973 - 121 G C 172.882 - 122 D N 116.551 - 122 D HN 8.885 - 122 D CA 52.187 - 122 D CB 42.339 - 122 D C 176.320 - 123 T N 115.610 - 123 T HN 7.541 - 123 T CA 62.798 - 123 T CB 72.991 - 123 T C 172.859 - 124 H N 126.951 - 124 H HN 9.615 - 124 H CA 56.550 - 124 H CB 33.613 - 124 H C 174.044 - 125 F N 124.958 - 125 F HN 9.357 - 125 F CA 57.077 - 125 F CB 41.787 - 126 P CA 62.511 - 126 P CB 31.988 - 126 P C 173.951 - 127 D N 117.656 - 127 D HN 8.230 - 127 D CA 54.293 - 127 D CB 40.603 - 127 D C 173.463 - 128 Y N 119.752 - 128 Y HN 7.564 - 128 Y CA 55.365 - 128 Y CB 39.202 - 128 Y C 173.602 - 133 W N 119.886 - 133 W HN 7.841 - 133 W CA 56.052 - 133 W CB 34.125 - 133 W C 173.951 - 134 E N 122.976 - 134 E HN 9.636 - 134 E CA 54.295 - 134 E CB 32.498 - 134 E C 175.809 - 135 S N 121.612 - 135 S HN 9.164 - 135 S CA 58.652 - 135 S CB 62.312 - 135 S C 176.274 - 136 V N 122.018 - 136 V HN 9.083 - 136 V CA 60.947 - 136 V CB 32.472 - 136 V C 175.902 - 137 F N 123.857 - 137 F HN 7.942 - 137 F CA 58.406 - 137 F CB 42.875 - 137 F C 173.706 - 138 S N 119.592 - 138 S HN 7.680 - 138 S CA 57.104 - 138 S CB 64.241 - 138 S C 173.254 - 139 E N 126.127 - 139 E HN 8.778 - 139 E CA 56.060 - 139 E CB 34.866 - 139 E C 173.927 - 140 F N 128.944 - 140 F HN 8.776 - 140 F CA 58.690 - 140 F CB 40.361 - 140 F C 174.555 - 141 H N 123.125 - 141 H HN 8.203 - 141 H CA 54.280 - 141 H CB 31.790 - 141 H C 172.301 - 142 D N 120.304 - 142 D HN 8.168 - 142 D CA 53.300 - 142 D CB 42.445 - 142 D C 175.786 - 143 A N 122.135 - 143 A HN 8.221 - 143 A CA 53.023 - 143 A CB 19.125 - 143 A C 177.203 - 144 D N 121.209 - 144 D HN 9.149 - 144 D CA 53.013 - 144 D CB 41.862 - 144 D C 177.250 - 145 A N 117.949 - 145 A HN 8.285 - 145 A CA 55.011 - 145 A CB 18.189 - 145 A C 178.829 - 146 Q N 113.097 - 146 Q HN 7.969 - 146 Q CA 56.569 - 146 Q CB 30.929 - 146 Q C 175.112 - 147 N N 119.624 - 147 N HN 8.257 - 147 N CA 52.376 - 147 N CB 41.089 - 147 N C 173.625 - 148 S N 117.007 - 148 S HN 9.016 - 148 S CA 60.746 - 148 S CB 63.312 - 148 S C 172.534 - 149 H N 117.355 - 149 H HN 6.926 - 149 H CA 53.735 - 149 H CB 33.815 - 149 H C 173.858 - 150 S N 113.840 - 150 S HN 8.728 - 150 S CA 58.416 - 150 S CB 64.348 - 150 S C 173.161 - 151 Y N 114.698 - 151 Y HN 7.650 - 151 Y CA 54.796 - 151 Y CB 39.211 - 151 Y C 172.232 - 152 C N 118.531 - 152 C HN 8.318 - 152 C CA 55.246 - 152 C CB 30.113 - 152 C C 174.113 - 153 F N 128.452 - 153 F HN 8.390 - 153 F CA 55.579 - 153 F CB 40.112 - 153 F C 175.066 - 154 E N 124.254 - 154 E HN 9.866 - 154 E CA 54.515 - 154 E CB 35.075 - 154 E C 174.601 - 155 I N 123.751 - 155 I HN 8.700 - 155 I CA 60.162 - 155 I CB 40.260 - 155 I C 175.159 - 156 L N 125.884 - 156 L HN 9.325 - 156 L CA 53.291 - 156 L CB 45.662 - 156 L C 175.902 - 157 E N 119.589 - 157 E HN 9.380 - 157 E CA 54.483 - 157 E CB 33.570 - 157 E C 176.251 - 158 R N 127.120 - 158 R HN 8.323 - 158 R CA 57.378 - 158 R CB 30.711 - 158 R C 176.460 - -S2 -1 0.826189470553 M -2 0.835903288355 I -3 0.863582488859 S -4 0.88665825011 L -5 0.909885011492 I -6 0.913938661071 A -7 0.908729126521 A -8 0.885999987195 L -9 0.864768806993 A -10 0.848907556378 V -11 0.849602781416 D -12 0.855504894039 R -13 0.868687466122 V -14 0.86855883107 I -15 0.872782732541 G -16 0.85974668691 M -17 0.866414929542 E -18 0.85818419903 N -19 0.869300804108 A -20 0.863375690158 M -21 0.866441089144 P -22 0.864033457959 W -23 0.872471796864 N -24 0.890080686886 L -25 0.908604945519 P -26 0.923483400756 A -27 0.926700703477 D -28 0.91759191855 L -29 0.912834621054 A -30 0.912318357836 W -31 0.920669634973 F -32 0.912501604767 K -33 0.888893949995 R -34 0.867553668712 N -35 0.851928586607 T -36 0.851704271716 L -37 0.832428906944 N -38 0.846604610203 K -39 0.862598752174 P -40 0.908867289551 V -41 0.913298190874 I -42 0.918536215833 M -43 0.912741373426 G -44 0.92481712456 R -45 0.925430617976 H -46 0.922760588669 T -47 0.88919710854 W -48 0.865081936508 E -49 0.818684145777 S -53 0.820470264623 P -54 0.822291100747 L -59 0.878206764071 N -60 0.887190163777 I -61 0.859544374306 I -62 0.825865633875 L -63 0.780552123119 S -64 0.763055882699 S -65 0.725273083452 Q -66 0.742849478298 P -67 0.778931111349 G -68 0.857605827143 T -69 0.881302505098 D -70 0.890149477898 D -71 0.883709548711 R -72 0.890793396958 V -73 0.880409373906 T -74 0.877793586821 W -75 0.876648951157 V -76 0.875741804175 K -77 0.891075066057 S -78 0.904871657773 V -79 0.921504964228 D -80 0.916827848012 E -81 0.907885757832 A -82 0.90119433829 I -83 0.887354964012 A -84 0.858401202385 A -85 0.841207063857 C -86 0.833463125934 G -88 0.844130611997 V -89 0.849149787137 P -90 0.868650689748 E -91 0.87903565776 I -92 0.887385067343 M -93 0.88448751099 V -94 0.886716475241 I -95 0.894622772232 G -96 0.900579359506 G -97 0.915771913629 G -98 0.926151135736 R -99 0.933604683283 V -100 0.925618009626 Y -101 0.917186204612 E -102 0.916304453865 Q -103 0.916229198289 F -104 0.912776936173 L -105 0.861470717347 P -106 0.812648860756 K -107 0.781416327475 A -108 0.805175858639 Q -109 0.843667254352 K -110 0.881201905223 L -111 0.889123957884 Y -112 0.88794920763 L -113 0.857981867935 T -114 0.823411341043 H -115 0.805006850545 I -116 0.800539975919 D -117 0.828727753778 A -118 0.819331110899 E -119 0.818361479486 V -120 0.764264254692 E -121 0.772141013373 G -122 0.791265552134 D -123 0.851060255442 T -124 0.870506383381 H -125 0.864524004836 F -126 0.858978468731 P -127 0.858558222045 D -128 0.872555607785 Y -133 0.891222461037 W -134 0.866639876549 E -135 0.847164531664 S -136 0.823499485398 V -137 0.82623435087 F -138 0.823739370124 S -139 0.836125966292 E -140 0.82669180411 F -141 0.806000500451 H -142 0.78302343316 D -143 0.776643803894 A -144 0.797140983385 D -145 0.808614058672 A -146 0.815324133299 Q -147 0.826995716563 N -148 0.839023219352 S -149 0.862483743202 H -150 0.861035600439 S -151 0.876412246337 Y -152 0.871828139722 C -153 0.874137483916 F -154 0.875594623656 E -155 0.874275256521 I -156 0.861443141021 L -157 0.821339629626 E -158 0.800857173933 R - -pH -7.60 diff --git a/train_model/shifts/4558.tab b/train_model/shifts/4558.tab deleted file mode 100644 index c3dce7d..0000000 --- a/train_model/shifts/4558.tab +++ /dev/null @@ -1,678 +0,0 @@ -REMARK SHIFT outlier: 81 V CA, SPARTA prediction error -8.5138 ppm -REMARK SHIFT outlier: 58 T CB, SPARTA prediction error 9.2726 ppm - -DATA SEQUENCE MNLSLSDLHR QVSRLVQQES GDCTGKLRGN VAANKETTFQ GLTIASGARE -DATA SEQUENCE SEKVFAQTVL SHVANVVLTQ EDTAKLLQST VKHNLNNYDL RSVGNGNSVL -DATA SEQUENCE VSLRSDQMTL QDAKVLLEAA LRQESGARGS HHHHHH - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 4 S N 121.151 - 4 S HN 9.142 - 4 S CA 57.408 - 4 S HA 4.523 - 4 S CB 64.924 - 4 S C 174.009 - 5 L N 122.710 - 5 L HN 8.767 - 5 L CA 58.514 - 5 L HA 3.527 - 5 L CB 40.709 - 5 L C 178.070 - 6 S N 111.575 - 6 S HN 8.379 - 6 S CA 62.078 - 6 S HA 4.143 - 6 S CB 60.203 - 6 S C 177.346 - 7 D N 123.566 - 7 D HN 7.958 - 7 D CA 57.491 - 7 D HA 4.583 - 7 D CB 41.290 - 7 D C 178.184 - 8 L N 121.425 - 8 L HN 8.643 - 8 L CA 58.370 - 8 L HA 3.989 - 8 L CB 41.622 - 8 L C 178.465 - 9 H N 116.945 - 9 H HN 8.571 - 9 H CA 61.481 - 9 H HA 3.931 - 9 H CB 31.173 - 9 H C 177.753 - 10 R N 123.747 - 10 R HN 8.508 - 10 R CA 60.002 - 10 R HA 3.841 - 10 R CB 29.501 - 10 R C 179.205 - 11 Q N 117.999 - 11 Q HN 8.145 - 11 Q CA 59.890 - 11 Q HA 4.085 - 11 Q CB 28.103 - 11 Q C 179.777 - 12 V N 119.048 - 12 V HN 8.322 - 12 V CA 66.893 - 12 V HA 3.507 - 12 V CB 31.982 - 12 V C 177.262 - 13 S N 114.573 - 13 S HN 8.607 - 13 S CA 62.862 - 13 S HA 3.753 - 13 S CB 62.223 - 13 S C 176.434 - 14 R N 121.611 - 14 R HN 7.723 - 14 R CA 58.933 - 14 R HA 4.400 - 14 R CB 29.003 - 14 R C 178.328 - 15 L N 118.855 - 15 L HN 7.234 - 15 L CA 57.846 - 15 L HA 4.121 - 15 L CB 42.567 - 15 L C 179.603 - 16 V N 119.409 - 16 V HN 8.065 - 16 V CA 66.316 - 16 V HA 3.517 - 16 V CB 31.090 - 16 V C 178.434 - 17 Q N 119.394 - 17 Q HN 7.712 - 17 Q CA 57.753 - 17 Q HA 4.210 - 17 Q CB 28.543 - 18 Q N 117.207 - 18 Q HN 7.518 - 18 Q CA 56.055 - 18 Q HA 4.449 - 18 Q CB 28.927 - 18 Q C 175.397 - 19 E N 114.573 - 19 E HN 7.865 - 19 E CA 56.445 - 19 E HA 4.531 - 19 E CB 26.683 - 19 E C 176.321 - 20 S N 113.288 - 20 S HN 7.694 - 20 S CA 57.904 - 20 S HA 4.889 - 20 S CB 63.597 - 20 S C 175.604 - 21 G N 109.616 - 21 G HN 8.957 - 21 G CA 47.281 - 21 G C 173.429 - 22 D N 116.484 - 22 D HN 8.337 - 22 D CA 54.855 - 22 D HA 4.860 - 22 D CB 40.875 - 22 D C 176.586 - 23 C N 117.571 - 23 C HN 7.468 - 23 C CA 59.092 - 23 C HA 4.787 - 23 C CB 29.703 - 23 C C 175.242 - 24 T N 113.888 - 24 T HN 9.121 - 24 T CA 61.079 - 24 T HA 4.715 - 24 T CB 68.490 - 24 T C 174.826 - 25 G N 105.151 - 25 G HN 7.861 - 25 G CA 43.366 - 25 G C 172.105 - 26 K N 117.999 - 26 K HN 8.141 - 26 K CA 54.541 - 26 K HA 4.515 - 26 K CB 34.865 - 26 K C 175.225 - 27 L N 124.851 - 27 L HN 8.251 - 27 L CA 54.166 - 27 L HA 4.995 - 27 L CB 45.353 - 27 L C 173.339 - 30 N N 118.259 - 30 N HN 7.669 - 30 N CA 51.587 - 30 N HA 5.037 - 30 N CB 40.433 - 30 N C 174.391 - 31 V N 120.568 - 31 V HN 8.620 - 31 V CA 62.208 - 31 V HA 4.674 - 31 V CB 32.251 - 32 A N 129.794 - 32 A HN 9.002 - 32 A CA 50.271 - 32 A HA 4.701 - 32 A CB 22.797 - 32 A C 174.888 - 33 A N 120.997 - 33 A HN 8.547 - 33 A CA 50.450 - 33 A HA 4.636 - 33 A CB 20.143 - 33 A C 176.952 - 34 N N 120.140 - 34 N HN 8.869 - 34 N CA 52.710 - 34 N HA 4.183 - 34 N CB 37.724 - 34 N C 175.125 - 35 K N 126.015 - 35 K HN 8.562 - 35 K CA 55.639 - 35 K HA 4.628 - 35 K CB 31.836 - 35 K C 176.791 - 36 E N 119.712 - 36 E HN 8.231 - 36 E CA 58.225 - 36 E HA 4.376 - 36 E CB 31.313 - 36 E C 176.530 - 37 T N 111.391 - 37 T HN 7.490 - 37 T CA 59.672 - 37 T HA 4.751 - 37 T CB 70.805 - 37 T C 173.629 - 38 T N 111.686 - 38 T HN 7.990 - 38 T CA 60.376 - 38 T HA 4.617 - 38 T CB 71.323 - 38 T C 175.153 - 39 F N 120.198 - 39 F HN 8.939 - 39 F CA 59.749 - 39 F HA 4.012 - 39 F CB 38.221 - 39 F C 175.108 - 40 Q N 127.421 - 40 Q HN 7.970 - 40 Q CA 54.174 - 40 Q HA 4.248 - 40 Q CB 32.743 - 40 Q C 174.297 - 42 L N 117.571 - 42 L HN 7.865 - 42 L CA 54.183 - 42 L HA 4.204 - 42 L CB 42.119 - 42 L C 177.639 - 43 T N 110.718 - 43 T HN 7.953 - 43 T CA 59.676 - 43 T HA 4.862 - 43 T CB 70.543 - 43 T C 178.598 - 44 I N 124.851 - 44 I HN 9.721 - 44 I CA 63.616 - 44 I HA 4.252 - 44 I CB 36.397 - 44 I C 178.853 - 45 A N 121.425 - 45 A HN 8.108 - 45 A CA 54.314 - 45 A HA 4.318 - 45 A CB 17.991 - 45 A C 178.567 - 46 S N 111.575 - 46 S HN 7.853 - 46 S CA 56.494 - 46 S HA 4.500 - 46 S CB 63.929 - 46 S C 173.627 - 47 G N 106.691 - 47 G HN 7.493 - 47 G CA 45.669 - 47 G C 175.696 - 48 A N 126.136 - 48 A HN 8.259 - 48 A CA 52.199 - 48 A HA 4.295 - 48 A CB 17.407 - 48 A C 176.329 - 49 R N 120.568 - 49 R HN 9.586 - 49 R CA 52.553 - 49 R HA 4.410 - 49 R CB 30.639 - 49 R C 178.837 - 50 E N 125.279 - 50 E HN 9.198 - 50 E CA 60.267 - 50 E HA 4.106 - 50 E CB 28.583 - 51 S N 112.431 - 51 S HN 8.769 - 51 S CA 61.090 - 52 E N 126.311 - 52 E HN 7.359 - 52 E CA 59.002 - 52 E HA 4.340 - 52 E CB 29.861 - 52 E C 178.986 - 53 K N 124.240 - 53 K HN 7.699 - 53 K CA 59.930 - 53 K HA 4.340 - 53 K CB 32.417 - 53 K C 178.467 - 54 V N 117.999 - 54 V HN 8.719 - 54 V CA 66.391 - 54 V HA 3.859 - 54 V CB 31.803 - 54 V C 180.347 - 55 F N 122.281 - 55 F HN 7.687 - 55 F CA 62.866 - 55 F HA 4.019 - 55 F CB 38.005 - 55 F C 175.034 - 56 A N 121.853 - 56 A HN 8.344 - 56 A CA 55.465 - 56 A HA 3.876 - 56 A CB 17.904 - 56 A C 179.384 - 57 Q N 113.716 - 57 Q HN 8.984 - 57 Q CA 58.120 - 57 Q HA 3.900 - 57 Q CB 27.764 - 57 Q C 179.599 - 58 T N 119.837 - 58 T HN 8.164 - 58 T CA 67.270 - 58 T HA 3.980 - 59 V N 123.287 - 59 V HN 7.920 - 59 V CA 68.046 - 59 V HA 4.592 - 59 V CB 30.353 - 59 V C 177.616 - 60 L N 117.999 - 60 L HN 7.971 - 60 L CA 57.937 - 60 L HA 3.970 - 60 L CB 41.325 - 60 L C 178.863 - 61 S N 113.716 - 61 S HN 7.873 - 61 S CA 61.643 - 61 S HA 4.250 - 61 S CB 62.343 - 61 S C 176.794 - 62 H N 119.284 - 62 H HN 7.460 - 62 H CA 59.181 - 62 H HA 4.627 - 62 H CB 31.411 - 62 H C 176.759 - 63 V N 110.996 - 63 V HN 7.583 - 63 V CA 60.118 - 63 V HA 4.753 - 63 V CB 31.304 - 63 V C 175.982 - 64 A N 127.421 - 64 A HN 7.382 - 64 A CA 54.304 - 64 A HA 4.401 - 64 A CB 17.880 - 64 A C 178.469 - 65 N N 115.001 - 65 N HN 8.851 - 65 N CA 54.074 - 65 N HA 4.542 - 65 N CB 38.221 - 65 N C 174.094 - 66 V N 121.425 - 66 V HN 7.499 - 66 V CA 61.761 - 66 V HA 4.147 - 66 V CB 32.692 - 66 V C 174.551 - 67 V N 126.705 - 67 V HN 8.166 - 67 V CA 63.454 - 67 V HA 3.984 - 67 V CB 31.702 - 67 V C 174.808 - 68 L N 129.134 - 68 L HN 9.257 - 68 L CA 52.786 - 68 L HA 4.890 - 68 L CB 42.285 - 68 L C 177.465 - 69 T N 114.743 - 69 T HN 9.193 - 69 T CA 60.466 - 69 T HA 5.014 - 69 T CB 74.423 - 69 T C 176.485 - 70 Q N 120.658 - 70 Q HN 8.865 - 70 Q CA 58.980 - 70 Q HA 4.181 - 70 Q CB 28.313 - 70 Q C 178.428 - 71 E N 118.855 - 71 E HN 8.006 - 71 E CA 59.458 - 71 E HA 4.117 - 71 E CB 29.348 - 71 E C 178.874 - 72 D N 120.198 - 72 D HN 7.526 - 72 D CA 57.721 - 72 D HA 4.280 - 72 D CB 42.043 - 72 D C 178.607 - 73 T N 111.147 - 73 T HN 8.582 - 73 T CA 66.122 - 73 T HA 3.711 - 73 T CB 67.354 - 73 T C 177.226 - 80 T N 117.999 - 80 T HN 8.093 - 80 T CA 64.915 - 80 T HA 4.451 - 80 T CB 68.643 - 80 T C 176.764 - 81 V N 120.757 - 81 V HN 7.851 - 81 V HA 3.912 - 81 V C 178.195 - 88 Y N 116.286 - 88 Y HN 7.652 - 88 Y CA 58.107 - 88 Y HA 4.864 - 88 Y CB 40.243 - 88 Y C 173.732 - 89 D N 123.813 - 89 D HN 8.121 - 89 D CA 53.560 - 89 D HA 4.962 - 89 D CB 40.112 - 89 D C 174.140 - 90 L N 124.851 - 90 L HN 8.055 - 90 L CA 53.444 - 90 L HA 5.218 - 90 L CB 44.358 - 90 L C 176.738 - 91 R N 122.893 - 91 R HN 9.181 - 91 R CA 53.581 - 91 R HA 4.870 - 91 R CB 32.503 - 91 R C 175.655 - 99 V N 115.926 - 99 V HN 8.773 - 99 V CA 60.052 - 99 V HA 4.690 - 99 V CB 35.402 - 99 V C 174.482 - 100 L N 127.421 - 100 L HN 9.820 - 100 L CA 54.548 - 100 L HA 4.675 - 100 L CB 42.036 - 100 L C 175.444 - 101 V N 124.423 - 101 V HN 8.600 - 101 V CA 63.375 - 101 V HA 4.210 - 101 V CB 32.516 - 101 V C 176.585 - 102 S N 110.290 - 102 S HN 7.466 - 102 S CA 57.905 - 102 S HA 4.587 - 102 S CB 64.741 - 102 S C 171.924 - 103 L N 119.284 - 103 L HN 8.559 - 103 L CA 52.700 - 103 L HA 5.310 - 103 L CB 45.022 - 103 L C 178.288 - 104 R N 118.160 - 104 R HN 8.015 - 104 R CA 55.625 - 104 R HA 4.430 - 104 R CB 29.435 - 104 R C 174.883 - 105 S N 115.001 - 105 S HN 7.541 - 105 S CA 58.190 - 105 S HA 4.329 - 105 S CB 64.930 - 105 S C 172.117 - 106 D N 116.714 - 106 D HN 8.223 - 106 D CA 54.002 - 106 D HA 5.170 - 106 D CB 42.543 - 106 D C 171.481 - 107 Q N 111.147 - 107 Q HN 8.011 - 107 Q CA 54.065 - 107 Q HA 5.028 - 107 Q CB 35.900 - 107 Q C 174.969 - 108 M N 120.568 - 108 M HN 9.337 - 108 M CA 54.804 - 108 M HA 4.761 - 108 M CB 37.673 - 108 M C 175.617 - 109 T N 117.306 - 109 T HN 8.518 - 109 T CA 61.434 - 109 T HA 4.519 - 109 T CB 69.343 - 109 T C 175.757 - 110 L N 123.138 - 110 L HN 8.566 - 110 L CA 58.275 - 110 L HA 4.031 - 110 L CB 41.953 - 110 L C 178.428 - 111 Q N 117.999 - 111 Q HN 9.316 - 111 Q CA 58.601 - 111 Q HA 4.006 - 111 Q CB 27.938 - 111 Q C 177.611 - 112 D N 121.578 - 112 D HN 7.327 - 112 D CA 56.940 - 112 D HA 4.221 - 112 D CB 38.582 - 112 D C 178.186 - 113 A N 120.568 - 113 A HN 8.241 - 113 A CA 54.998 - 113 A HA 4.147 - 113 A CB 19.812 - 113 A C 178.881 - 114 K N 118.855 - 114 K HN 8.268 - 114 K CA 61.324 - 114 K HA 3.742 - 114 K CB 32.997 - 114 K C 177.350 - 115 V N 117.571 - 115 V HN 7.201 - 115 V CA 65.911 - 115 V HA 3.940 - 115 V CB 31.803 - 115 V C 179.434 - 116 L N 120.144 - 116 L HN 7.853 - 116 L CA 57.896 - 116 L HA 3.897 - 116 L CB 41.207 - 116 L C 178.175 - 117 L N 116.714 - 117 L HN 9.001 - 117 L CA 57.197 - 117 L HA 3.995 - 117 L CB 41.539 - 117 L C 179.298 - 118 E N 118.226 - 118 E HN 8.318 - 118 E CA 59.951 - 118 E HA 3.765 - 118 E CB 27.938 - 118 E C 179.323 - 119 A N 124.423 - 119 A HN 7.631 - 119 A CA 55.132 - 119 A HA 4.207 - 119 A CB 17.823 - 119 A C 180.131 - 120 A N 121.425 - 120 A HN 7.690 - 120 A CA 55.045 - 120 A HA 4.203 - 120 A CB 18.085 - 120 A C 180.346 - 121 L N 120.997 - 121 L HN 8.395 - 121 L CA 57.597 - 121 L HA 3.976 - 121 L CB 42.036 - 121 L C 179.179 - 122 R N 120.568 - 122 R HN 7.768 - 122 R CA 58.872 - 122 R HA 4.114 - 122 R CB 29.929 - 122 R C 178.485 - -S2 -4 0.86089831494 S -5 0.87549149399 L -6 0.89060344503 S -7 0.904675878768 D -8 0.906786016476 L -9 0.918670794206 H -10 0.917291195197 R -11 0.918349893187 Q -12 0.907913977518 V -13 0.901727273838 S -14 0.89006373875 R -15 0.882534798474 L -16 0.862074972818 V -17 0.814719118387 Q -18 0.768432044761 Q -19 0.744575949326 E -20 0.752466666979 S -21 0.752374010338 G -22 0.743123687142 D -23 0.746134566433 C -24 0.775260630608 T -25 0.824380123713 G -26 0.855863180537 K -27 0.87609653343 L -30 0.83797465669 N -31 0.840189366603 V -32 0.844684853622 A -33 0.824181021955 A -34 0.785729664316 N -35 0.76776256454 K -36 0.769260627364 E -37 0.799955310304 T -38 0.815596491064 T -39 0.831894914646 F -40 0.81916255613 Q -42 0.83128956491 L -43 0.858061970739 T -44 0.855765383164 I -45 0.827558751121 A -46 0.784783221914 S -47 0.772056504086 G -48 0.796528359326 A -49 0.847102107657 R -50 0.88391485931 E -51 0.88829866638 S -52 0.889101005154 E -53 0.8919580528 K -54 0.901965026325 V -55 0.903937493819 F -56 0.906089107653 A -57 0.910444301402 Q -58 0.914297615201 T -59 0.908784537212 V -60 0.898123690904 L -61 0.889303434871 S -62 0.880726304441 H -63 0.858543801839 V -64 0.812263632555 A -65 0.766566264721 N -66 0.754504509771 V -67 0.782472156406 V -68 0.831143884828 L -69 0.866670956426 T -70 0.887635569662 Q -71 0.904099520046 E -72 0.918539879083 D -73 0.924281825239 T -80 0.853663283533 T -81 0.854341734419 V -88 0.830675590175 Y -89 0.833936496776 D -90 0.855009732602 L -91 0.8666595373 R -99 0.876254704676 V -100 0.845257939029 L -101 0.836456060693 V -102 0.846351183589 S -103 0.858902027641 L -104 0.850146709412 R -105 0.855824729458 S -106 0.868482428092 D -107 0.87236177631 Q -108 0.834131452263 M -109 0.810819938487 T -110 0.823743110246 L -111 0.860310668457 Q -112 0.888621716303 D -113 0.885140549568 A -114 0.8869286509 K -115 0.883280861562 V -116 0.888963611341 L -117 0.889389978722 L -118 0.89141399199 E -119 0.874449639607 A -120 0.858006201344 A -121 0.841620361933 L -122 0.839676168914 R - -pH -1.00 diff --git a/train_model/shifts/4560.tab b/train_model/shifts/4560.tab deleted file mode 100644 index bc526a1..0000000 --- a/train_model/shifts/4560.tab +++ /dev/null @@ -1,750 +0,0 @@ - -DATA SEQUENCE STLADQALHN NNVGPIIRAG DLVEPVIETA EIDNPGKEIT VEDRRAYVRI -DATA SEQUENCE AAEGELILTR KTLEEQLGRP FNMQELEINL ASFAGQIQAD EDQIRFYFDK -DATA SEQUENCE TM - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 T HA 4.480 - 2 T C 174.730 - 2 T CA 61.970 - 2 T CB 70.020 - 3 L HN 8.440 - 3 L HA 4.340 - 3 L C 177.630 - 3 L CA 55.770 - 3 L CB 42.190 - 3 L CG 27.090 - 3 L N 125.277 - 4 A HN 8.280 - 4 A HA 4.300 - 4 A C 177.930 - 4 A CA 53.080 - 4 A CB 19.090 - 4 A N 124.877 - 5 D HN 8.170 - 5 D HA 4.560 - 5 D C 176.930 - 5 D CA 54.920 - 5 D CB 41.160 - 5 D N 119.677 - 6 Q HN 8.210 - 6 Q HA 4.270 - 6 Q C 176.130 - 6 Q CA 56.410 - 6 Q CB 29.250 - 6 Q CG 33.950 - 6 Q N 120.877 - 7 A HN 8.190 - 7 A HA 4.280 - 7 A C 177.830 - 7 A CA 52.850 - 7 A CB 19.020 - 7 A N 124.277 - 8 L HN 7.980 - 8 L HA 4.280 - 8 L C 177.330 - 8 L CA 55.330 - 8 L CB 42.240 - 8 L CG 26.930 - 8 L N 120.577 - 9 H HN 8.200 - 9 H HA 4.690 - 9 H CA 55.510 - 9 H CB 30.020 - 9 H N 119.377 - 10 N HA 4.650 - 10 N C 174.630 - 10 N CA 53.370 - 10 N CB 38.850 - 10 N CG 176.930 - 11 N HN 8.420 - 11 N HA 4.260 - 11 N C 174.730 - 11 N CA 52.580 - 11 N CB 37.600 - 11 N CG 176.930 - 11 N N 119.977 - 12 N HN 7.980 - 12 N HA 4.980 - 12 N C 175.330 - 12 N CA 53.490 - 12 N CB 39.000 - 12 N CG 176.030 - 12 N N 119.957 - 13 V HN 9.150 - 13 V HA 4.600 - 13 V C 173.730 - 13 V CA 59.250 - 13 V CB 35.210 - 13 V N 116.277 - 14 G HN 8.230 - 14 G HA2 3.860 - 14 G HA3 4.600 - 14 G CA 44.580 - 14 G N 103.977 - 15 P HA 4.380 - 15 P C 173.430 - 15 P CA 62.330 - 15 P CB 34.290 - 15 P CG 25.460 - 16 I HN 8.060 - 16 I HA 4.820 - 16 I C 175.330 - 16 I CA 61.670 - 16 I CB 37.320 - 16 I N 119.377 - 17 I HN 9.000 - 17 I HA 5.030 - 17 I C 175.530 - 17 I CA 58.490 - 17 I CB 40.820 - 17 I N 126.177 - 18 R HN 8.710 - 18 R HA 4.290 - 18 R C 174.630 - 18 R CA 57.610 - 18 R CB 36.870 - 18 R CG 28.490 - 18 R N 125.577 - 19 A HN 7.520 - 19 A HA 4.010 - 19 A C 177.030 - 19 A CA 53.200 - 19 A CB 18.480 - 19 A N 123.977 - 20 G HN 7.890 - 20 G HA2 3.860 - 20 G HA3 4.600 - 20 G C 174.830 - 20 G CA 45.260 - 20 G N 110.177 - 21 D HN 8.650 - 21 D HA 4.390 - 21 D C 176.750 - 21 D CA 56.460 - 21 D CB 40.900 - 21 D N 119.977 - 22 L HN 8.370 - 22 L HA 4.390 - 22 L C 177.330 - 22 L CA 55.100 - 22 L CB 42.580 - 22 L CG 27.590 - 22 L N 118.177 - 23 V HN 7.230 - 23 V HA 3.270 - 23 V C 176.530 - 23 V CA 68.790 - 23 V CB 31.800 - 23 V N 118.477 - 24 E HN 8.820 - 24 E HA 4.220 - 24 E CA 61.630 - 24 E CB 26.500 - 24 E CG 36.640 - 24 E N 117.547 - 25 P HA 4.420 - 25 P C 179.730 - 25 P CA 66.280 - 25 P CB 31.230 - 25 P CG 28.230 - 26 V HN 8.090 - 26 V HA 3.540 - 26 V C 176.730 - 26 V CA 67.870 - 26 V CB 30.320 - 26 V N 121.577 - 27 I HN 8.520 - 27 I HA 3.390 - 27 I C 178.030 - 27 I CA 67.290 - 27 I CB 38.300 - 27 I N 123.677 - 28 E HN 8.240 - 28 E HA 4.050 - 28 E C 179.730 - 28 E CA 59.050 - 28 E CB 29.470 - 28 E CG 35.550 - 28 E N 117.277 - 29 T HN 8.110 - 29 T HA 3.810 - 29 T C 175.230 - 29 T CA 67.180 - 29 T CB 66.870 - 29 T N 116.877 - 30 A HN 8.870 - 30 A HA 3.860 - 30 A C 179.930 - 30 A CA 54.830 - 30 A CB 17.630 - 30 A N 124.277 - 31 E HN 7.930 - 31 E HA 4.160 - 31 E C 179.530 - 31 E CA 59.300 - 31 E CB 29.630 - 31 E CG 36.360 - 31 E N 116.577 - 32 I HN 8.090 - 32 I HA 3.660 - 32 I C 178.330 - 32 I CA 64.980 - 32 I CB 39.450 - 32 I N 121.277 - 33 D HN 9.070 - 33 D HA 4.730 - 33 D C 175.630 - 33 D CA 55.550 - 33 D CB 40.990 - 33 D N 116.877 - 34 N HN 7.040 - 34 N HA 5.330 - 34 N CA 51.230 - 34 N CB 39.650 - 34 N CG 179.430 - 34 N N 116.277 - 35 P HA 4.560 - 35 P C 178.730 - 35 P CA 63.980 - 35 P CB 31.800 - 35 P CG 27.560 - 36 G HN 8.970 - 36 G HA2 3.930 - 36 G HA3 4.130 - 36 G C 173.930 - 36 G CA 45.540 - 36 G N 111.077 - 37 K HN 7.680 - 37 K HA 4.700 - 37 K C 175.530 - 37 K CA 54.370 - 37 K CB 33.860 - 37 K CG 24.610 - 37 K N 119.677 - 38 E HN 8.300 - 38 E HA 4.430 - 38 E C 176.030 - 38 E CA 56.200 - 38 E CB 29.960 - 38 E CG 36.220 - 38 E N 122.777 - 39 I HN 8.980 - 39 I HA 4.800 - 39 I C 176.930 - 39 I CA 58.260 - 39 I CB 36.730 - 39 I N 129.877 - 40 T HN 9.490 - 40 T HA 4.470 - 40 T C 172.930 - 40 T CA 62.250 - 40 T CB 70.240 - 40 T N 125.877 - 41 V HN 8.530 - 41 V HA 4.850 - 41 V C 175.730 - 41 V CA 61.080 - 41 V CB 34.290 - 41 V N 126.777 - 42 E HN 9.270 - 42 E HA 4.690 - 42 E C 174.130 - 42 E CA 54.480 - 42 E CB 32.490 - 42 E CG 36.150 - 42 E N 129.577 - 43 D HN 9.140 - 43 D HA 4.690 - 43 D C 176.330 - 43 D CA 54.580 - 43 D CB 41.210 - 43 D N 128.277 - 44 R HN 8.500 - 44 R HA 4.710 - 44 R C 177.330 - 44 R CA 54.390 - 44 R CB 29.090 - 44 R CG 26.730 - 44 R N 127.977 - 45 R HN 9.040 - 45 R HA 3.800 - 45 R C 176.330 - 45 R CA 60.990 - 45 R CB 27.550 - 45 R CG 27.130 - 45 R N 117.877 - 46 A HN 8.380 - 46 A HA 4.180 - 46 A C 176.930 - 46 A CA 53.720 - 46 A CB 19.440 - 46 A N 124.577 - 47 Y HN 7.050 - 47 Y HA 5.180 - 47 Y C 173.030 - 47 Y CA 54.940 - 47 Y CB 41.550 - 47 Y N 113.177 - 48 V HN 9.320 - 48 V HA 4.720 - 48 V C 174.130 - 48 V CA 61.550 - 48 V CB 35.080 - 48 V N 120.577 - 49 R HN 9.000 - 49 R HA 4.820 - 49 R C 174.030 - 49 R CA 55.210 - 49 R CB 33.010 - 49 R CG 27.380 - 49 R N 128.977 - 50 I HN 8.270 - 50 I HA 4.860 - 50 I C 174.430 - 50 I CA 60.540 - 50 I CB 40.600 - 50 I N 129.277 - 51 A HN 8.990 - 51 A HA 5.420 - 51 A C 174.930 - 51 A CA 50.270 - 51 A CB 23.830 - 51 A N 128.677 - 52 A HN 8.710 - 52 A HA 4.830 - 52 A C 175.930 - 52 A CA 50.590 - 52 A CB 24.100 - 52 A N 119.677 - 53 E HN 9.070 - 53 E HA 4.240 - 53 E C 179.130 - 53 E CA 57.470 - 53 E CB 29.920 - 53 E CG 36.470 - 53 E N 121.277 - 54 G HN 9.040 - 54 G HA2 3.650 - 54 G HA3 4.590 - 54 G C 174.230 - 54 G CA 49.170 - 54 G N 117.177 - 55 E HN 8.420 - 55 E HA 5.310 - 55 E C 173.030 - 55 E CA 56.030 - 55 E CB 33.740 - 55 E CG 37.350 - 55 E N 124.277 - 56 L HN 8.960 - 56 L HA 4.560 - 56 L C 175.020 - 56 L CA 55.760 - 56 L CB 46.470 - 56 L CG 28.190 - 56 L N 124.677 - 57 I HN 9.880 - 57 I HA 4.990 - 57 I C 175.430 - 57 I CA 60.530 - 57 I CB 40.900 - 57 I N 129.557 - 58 L HN 8.870 - 58 L HA 4.830 - 58 L C 175.530 - 58 L CA 53.880 - 58 L CB 44.460 - 58 L CG 27.360 - 58 L N 123.377 - 59 T HN 9.290 - 59 T HA 4.890 - 59 T C 173.830 - 59 T CA 60.740 - 59 T CB 70.970 - 59 T N 115.677 - 60 R HN 8.640 - 60 R HA 4.030 - 60 R C 177.730 - 60 R CA 59.890 - 60 R CB 30.820 - 60 R CG 27.290 - 60 R N 124.277 - 61 K HN 8.770 - 61 K HA 4.090 - 61 K C 178.930 - 61 K CA 59.750 - 61 K CB 32.590 - 61 K CG 24.640 - 61 K N 118.177 - 62 T HN 7.890 - 62 T HA 4.020 - 62 T C 176.430 - 62 T CA 65.770 - 62 T CB 67.100 - 62 T N 117.877 - 63 L HN 8.070 - 63 L HA 3.880 - 63 L C 179.030 - 63 L CA 59.160 - 63 L CB 41.450 - 63 L CG 27.510 - 63 L N 124.977 - 64 E HN 8.920 - 64 E HA 4.150 - 64 E C 180.730 - 64 E CA 60.170 - 64 E CB 30.150 - 64 E CG 38.120 - 64 E N 118.177 - 65 E HN 7.850 - 65 E HA 4.050 - 65 E C 179.330 - 65 E CA 59.410 - 65 E CB 29.240 - 65 E CG 36.470 - 65 E N 121.577 - 66 Q HN 8.490 - 66 Q HA 4.030 - 66 Q C 178.630 - 66 Q CA 57.180 - 66 Q CB 28.460 - 66 Q CG 34.270 - 66 Q N 117.877 - 67 L HN 8.780 - 67 L HA 4.200 - 67 L C 178.730 - 67 L CA 56.240 - 67 L CB 43.950 - 67 L CG 27.090 - 67 L N 119.377 - 68 G HN 8.180 - 68 G HA2 3.860 - 68 G HA3 4.060 - 68 G C 173.330 - 68 G CA 46.130 - 68 G N 107.677 - 69 R HN 7.660 - 69 R HA 4.900 - 69 R CA 53.320 - 69 R CB 29.000 - 69 R CG 25.290 - 69 R N 115.677 - 70 P HA 4.390 - 70 P C 176.530 - 70 P CA 63.070 - 70 P CB 32.100 - 70 P CG 27.940 - 71 F HN 9.580 - 71 F HA 4.800 - 71 F C 172.530 - 71 F CA 57.650 - 71 F CB 43.680 - 71 F N 126.777 - 72 N HN 8.000 - 72 N HA 4.750 - 72 N C 175.030 - 72 N CA 51.460 - 72 N CB 40.770 - 72 N CG 176.730 - 72 N N 126.177 - 73 M HN 9.120 - 73 M HA 4.310 - 73 M C 178.530 - 73 M CA 57.050 - 73 M CB 31.460 - 73 M CG 33.370 - 73 M N 122.777 - 74 Q HN 8.670 - 74 Q HA 4.120 - 74 Q C 177.730 - 74 Q CA 59.030 - 74 Q CB 28.120 - 74 Q CG 34.280 - 74 Q N 120.577 - 75 E HN 8.050 - 75 E HA 3.960 - 75 E C 179.030 - 75 E CA 58.950 - 75 E CB 29.300 - 75 E CG 36.910 - 75 E N 119.357 - 76 L HN 7.310 - 76 L HA 4.280 - 76 L C 178.330 - 76 L CA 57.760 - 76 L CB 41.850 - 76 L CG 27.910 - 76 L N 119.377 - 77 E HN 7.790 - 77 E HA 3.820 - 77 E C 179.730 - 77 E CA 60.650 - 77 E CB 29.760 - 77 E CG 36.760 - 77 E N 118.477 - 78 I HN 7.940 - 78 I HA 4.190 - 78 I C 176.630 - 78 I CA 63.490 - 78 I CB 38.250 - 78 I N 115.377 - 79 N HN 7.580 - 79 N HA 4.810 - 79 N C 173.430 - 79 N CA 54.600 - 79 N CB 41.540 - 79 N CG 177.630 - 79 N N 118.477 - 80 L HN 7.640 - 80 L HA 4.740 - 80 L C 175.930 - 80 L CA 54.960 - 80 L CB 41.270 - 80 L CG 25.980 - 80 L N 122.177 - 81 A HN 8.960 - 81 A HA 4.350 - 81 A C 178.130 - 81 A CA 54.260 - 81 A CB 19.710 - 81 A N 131.077 - 82 S HN 8.200 - 82 S HA 4.370 - 82 S C 172.350 - 82 S CA 56.770 - 82 S CB 62.440 - 82 S N 107.677 - 83 F HN 8.070 - 83 F HA 4.960 - 83 F C 172.430 - 83 F CA 57.050 - 83 F CB 41.380 - 83 F N 113.177 - 84 A HN 8.920 - 84 A HA 4.920 - 84 A C 177.330 - 84 A CA 50.920 - 84 A CB 21.930 - 84 A N 124.877 - 85 G HN 8.500 - 85 G HA2 3.810 - 85 G HA3 4.420 - 85 G C 173.530 - 85 G CA 43.960 - 85 G N 109.877 - 86 Q HN 8.550 - 86 Q HA 4.610 - 86 Q C 174.630 - 86 Q CA 54.320 - 86 Q CB 29.700 - 86 Q CG 34.480 - 86 Q N 117.277 - 87 I HN 8.280 - 87 I HA 5.000 - 87 I C 175.630 - 87 I CA 59.290 - 87 I CB 41.930 - 87 I N 118.177 - 88 Q HN 8.860 - 88 Q HA 4.590 - 88 Q C 173.830 - 88 Q CA 55.490 - 88 Q CB 30.990 - 88 Q CG 33.620 - 88 Q N 128.057 - 89 A HN 9.110 - 89 A HA 5.100 - 89 A C 175.330 - 89 A CA 51.310 - 89 A CB 21.930 - 89 A N 132.077 - 90 D HN 8.780 - 90 D HA 4.780 - 90 D C 175.650 - 90 D CA 53.390 - 90 D CB 42.500 - 90 D N 123.677 - 91 E HN 8.620 - 91 E HA 4.150 - 91 E C 177.330 - 91 E CA 58.810 - 91 E CB 29.850 - 91 E CG 36.600 - 91 E N 115.677 - 92 D HN 9.080 - 92 D HA 5.010 - 92 D C 177.130 - 92 D CA 55.240 - 92 D CB 43.180 - 92 D N 116.577 - 93 Q HN 8.390 - 93 Q HA 5.160 - 93 Q C 172.130 - 93 Q CA 55.900 - 93 Q CB 31.060 - 93 Q CG 32.200 - 93 Q N 120.977 - 94 I HN 8.830 - 94 I HA 4.680 - 94 I C 171.930 - 94 I CA 60.670 - 94 I CB 41.520 - 94 I N 119.677 - 95 R HN 8.540 - 95 R HA 5.140 - 95 R C 173.630 - 95 R CA 53.960 - 95 R CB 34.350 - 95 R CG 29.540 - 95 R N 127.377 - 96 F HN 9.190 - 96 F HA 5.740 - 96 F C 176.130 - 96 F CA 55.520 - 96 F CB 40.310 - 96 F N 125.877 - 97 Y HN 9.290 - 97 Y HA 5.630 - 97 Y C 172.830 - 97 Y CA 56.670 - 97 Y CB 40.610 - 97 Y N 118.777 - 98 F HN 8.560 - 98 F HA 4.700 - 98 F C 174.830 - 98 F CA 57.850 - 98 F CB 40.960 - 98 F N 122.177 - 99 D HN 8.410 - 99 D HA 4.680 - 99 D C 175.330 - 99 D CA 53.660 - 99 D CB 42.340 - 99 D N 127.077 - 100 K HN 8.150 - 100 K HA 4.280 - 100 K C 176.530 - 100 K CA 56.760 - 100 K CB 32.940 - 100 K CG 24.650 - 100 K N 123.677 - 101 T HN 8.440 - 101 T HA 4.360 - 101 T C 173.930 - 101 T CA 62.390 - 101 T CB 69.650 - 101 T N 115.677 - 102 M HN 7.800 - 102 M HA 4.330 - 102 M CA 57.220 - 102 M CB 34.110 - 102 M N 128.077 - -S2 -2 0.164334947627 T -3 0.263751251612 L -4 0.399290900713 A -5 0.581935897954 D -6 0.390915238073 Q -7 0.291044674125 A -8 0.21273116 L -9 0.31379224311 H -10 0.420166747156 N -11 0.625477228101 N -12 0.730222237614 N -13 0.857089594415 V -14 0.870894241735 G -15 0.871700314858 P -16 0.854813136375 I -17 0.848556092091 I -18 0.81494935751 R -19 0.807293851957 A -20 0.790764439858 G -21 0.824365016844 D -22 0.850464241723 L -23 0.899041829642 V -24 0.913323594413 E -25 0.914273327955 P -26 0.912123315531 V -27 0.915055091488 I -28 0.915491659461 E -29 0.909124870472 T -30 0.897619393381 A -31 0.88832606181 E -32 0.874618384344 I -33 0.846586084604 D -34 0.786045063986 N -35 0.744764842622 P -36 0.690427613819 G -37 0.721390354664 K -38 0.747402367158 E -39 0.83324778746 I -40 0.848659915918 T -41 0.866398421005 V -42 0.859643113261 E -43 0.86437199166 D -44 0.85786946754 R -45 0.867537348656 R -46 0.867419674252 A -47 0.889927613705 Y -48 0.890024919979 V -49 0.900281682326 R -50 0.900294177144 I -51 0.904244834795 A -52 0.897132664163 A -53 0.888564144247 E -54 0.882280673297 G -55 0.882516242242 E -56 0.879226754598 L -57 0.88103686294 I -58 0.873118402949 L -59 0.870072791947 T -60 0.86956520043 R -61 0.879131921054 K -62 0.892804876277 T -63 0.899701007555 L -64 0.900934714151 E -65 0.878590076426 E -66 0.819177956791 Q -67 0.763268902477 L -68 0.716577377017 G -69 0.737688641353 R -70 0.762060946162 P -71 0.812037077146 F -72 0.813673990493 N -73 0.835111865129 M -74 0.844397707855 Q -75 0.872235939968 E -76 0.875436500207 L -77 0.880019651861 E -78 0.847124651072 I -79 0.824129215298 N -80 0.798582187709 L -81 0.810969522579 A -82 0.832956330842 S -83 0.855340212059 F -84 0.851715229816 A -85 0.84159312945 G -86 0.837978309509 Q -87 0.854355103668 I -88 0.854292166985 Q -89 0.855482413347 A -90 0.838054685542 D -91 0.851293637421 E -92 0.866293413754 D -93 0.893449566819 Q -94 0.905644569375 I -95 0.915316834564 R -96 0.912059582877 F -97 0.88534409057 Y -98 0.744519032529 F -99 0.638087652626 D -100 0.540255339278 K -101 0.494879018912 T -102 0.467111412932 M - -pH -7.00 diff --git a/train_model/shifts/4562.tab b/train_model/shifts/4562.tab deleted file mode 100644 index c6449cc..0000000 --- a/train_model/shifts/4562.tab +++ /dev/null @@ -1,682 +0,0 @@ -REMARK 128 R HN 8.840 16.940 10.558 -REMARK 128 R HA 4.370 16.940 10.558 -REMARK 128 R CA 56.680 16.940 10.558 -REMARK 128 R CB 29.130 16.940 10.558 -REMARK 128 R CG 27.330 16.940 10.558 - -DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS -DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS -DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 K HA 4.000 - 1 K CA 55.750 - 1 K CB 34.290 - 1 K CG 29.450 - 2 V HN 8.890 - 2 V HA 4.970 - 2 V CA 61.810 - 2 V CB 32.080 - 3 F HN 8.840 - 3 F HA 4.250 - 3 F CA 59.300 - 3 F CB 42.530 - 4 G HN 8.500 - 4 G HA2 4.350 - 4 G HA3 4.000 - 4 G CA 44.300 - 5 R HN 8.540 - 5 R HA 3.390 - 5 R CA 60.700 - 5 R CB 31.340 - 5 R CG 27.720 - 6 c HN 8.570 - 6 c HA 4.740 - 6 c CA 55.000 - 6 c CB 34.030 - 7 E HN 8.080 - 7 E HA 4.130 - 7 E CA 59.260 - 7 E CB 29.840 - 7 E CG 35.760 - 8 L HN 8.590 - 8 L HA 3.770 - 8 L CA 57.240 - 8 L CB 40.480 - 8 L CG 26.360 - 9 A HN 8.370 - 9 A HA 3.620 - 9 A CA 56.070 - 9 A CB 19.050 - 10 A HN 8.160 - 10 A HA 3.990 - 10 A CA 55.520 - 10 A CB 18.220 - 11 A HN 7.800 - 11 A HA 4.290 - 11 A CA 55.420 - 11 A CB 18.270 - 12 M HN 9.060 - 12 M HA 3.480 - 12 M CA 61.500 - 12 M CB 33.100 - 12 M CG 35.900 - 13 K HN 8.530 - 13 K HA 3.970 - 13 K CA 59.740 - 13 K CB 32.650 - 13 K CG 25.560 - 14 R HN 8.230 - 14 R HA 4.150 - 14 R CA 59.010 - 14 R CB 30.070 - 14 R CG 28.030 - 15 H HN 7.310 - 15 H HA 4.610 - 15 H CA 56.250 - 15 H CB 29.000 - 16 G HN 7.630 - 16 G HA2 3.940 - 16 G HA3 4.120 - 16 G CA 47.580 - 17 L HN 7.160 - 17 L HA 3.960 - 17 L CA 55.240 - 17 L CB 41.590 - 17 L CG 25.360 - 18 D HN 8.660 - 18 D HA 4.270 - 18 D CA 56.470 - 18 D CB 41.370 - 19 N HN 8.320 - 19 N HA 4.020 - 19 N CA 55.190 - 19 N CB 37.690 - 20 Y HN 8.050 - 20 Y HA 4.280 - 20 Y CA 60.920 - 20 Y CB 38.790 - 21 R HN 8.890 - 21 R HA 3.630 - 21 R CA 56.530 - 21 R CB 27.760 - 21 R CG 28.050 - 22 G HN 7.600 - 22 G HA2 3.510 - 22 G HA3 3.890 - 22 G CA 45.310 - 23 Y HN 7.660 - 23 Y HA 4.580 - 23 Y CA 54.660 - 23 Y CB 39.130 - 24 S HN 8.910 - 24 S HA 4.570 - 24 S CB 64.300 - 25 L HN 9.030 - 25 L HA 4.420 - 25 L CA 58.970 - 25 L CB 41.740 - 26 G HN 9.550 - 26 G HA2 4.200 - 26 G HA3 3.680 - 26 G CA 48.280 - 27 N HN 8.160 - 27 N HA 4.220 - 27 N CA 56.100 - 27 N CB 40.590 - 28 W HN 7.200 - 28 W HA 3.770 - 28 W CA 59.260 - 28 W CB 30.030 - 29 V HN 7.560 - 29 V HA 3.460 - 29 V CA 67.000 - 29 V CB 32.530 - 30 c HN 7.990 - 30 c HA 2.510 - 30 c CA 61.070 - 30 c CB 42.530 - 31 A HN 8.100 - 31 A HA 3.730 - 31 A CA 55.850 - 31 A CB 17.380 - 32 A HN 7.600 - 32 A HA 4.020 - 32 A CA 55.850 - 32 A CB 19.130 - 33 K HN 7.940 - 33 K HA 2.580 - 33 K CA 59.020 - 33 K CB 29.800 - 33 K CG 23.340 - 34 F HN 7.330 - 34 F HA 4.330 - 34 F CA 61.130 - 34 F CB 39.830 - 35 E HN 8.550 - 35 E HA 4.460 - 35 E CA 58.180 - 35 E CB 27.800 - 35 E CG 34.700 - 36 S HN 7.940 - 36 S HA 4.580 - 36 S CB 67.680 - 37 N HN 8.150 - 37 N HA 4.490 - 37 N CA 54.670 - 37 N CB 38.200 - 38 F HN 7.360 - 38 F HA 3.880 - 38 F CA 57.120 - 38 F CB 36.980 - 39 N HN 7.410 - 39 N HA 5.420 - 39 N CA 52.130 - 39 N CB 40.040 - 40 T HN 9.330 - 40 T HA 4.070 - 40 T CA 64.670 - 40 T CB 69.690 - 41 Q HN 7.890 - 41 Q HA 4.450 - 41 Q CA 55.030 - 41 Q CB 29.460 - 41 Q CG 35.270 - 42 A HN 6.850 - 42 A HA 4.150 - 42 A CA 53.830 - 42 A CB 19.390 - 43 T HN 8.220 - 43 T HA 5.140 - 43 T CA 60.530 - 43 T CB 73.020 - 44 N HN 8.140 - 44 N HA 5.020 - 44 N CA 53.300 - 44 N CB 43.330 - 45 R HN 8.780 - 45 R HA 4.520 - 45 R CA 56.550 - 45 R CB 30.850 - 45 R CG 27.120 - 46 N HN 8.870 - 46 N HA 5.130 - 46 N CA 52.850 - 46 N CB 41.270 - 47 T HN 8.750 - 47 T HA 4.130 - 47 T CA 64.850 - 47 T CB 69.000 - 48 D HN 7.800 - 48 D HA 4.600 - 48 D CA 55.000 - 48 D CB 40.410 - 49 G HN 7.870 - 49 G HA2 3.730 - 49 G HA3 4.420 - 49 G CA 45.490 - 50 S HN 8.230 - 50 S HA 4.570 - 50 S CA 58.520 - 50 S CB 66.340 - 51 T HN 9.080 - 51 T HA 4.890 - 51 T CA 62.400 - 51 T CB 72.130 - 52 D HN 8.800 - 52 D HA 5.230 - 52 D CA 52.510 - 52 D CB 42.100 - 53 Y HN 8.990 - 53 Y HA 4.780 - 53 Y CA 59.710 - 53 Y CB 43.360 - 54 G HN 9.020 - 54 G HA2 4.330 - 54 G HA3 4.410 - 54 G CA 46.640 - 55 I HN 9.200 - 55 I HA 4.310 - 55 I CA 61.780 - 55 I CB 40.050 - 56 L HN 8.860 - 56 L HA 4.420 - 56 L CA 53.450 - 56 L CB 42.800 - 56 L CG 27.580 - 57 Q HN 7.940 - 57 Q HA 3.380 - 57 Q CA 55.550 - 58 I HN 7.670 - 58 I HA 4.020 - 58 I CA 62.900 - 58 I CB 39.460 - 59 N HN 8.470 - 59 N HA 5.660 - 59 N CA 56.450 - 59 N CB 44.240 - 60 S HN 9.190 - 60 S HA 5.180 - 60 S CA 61.190 - 60 S CB 65.520 - 61 R HN 8.780 - 61 R HA 4.110 - 61 R CA 58.620 - 61 R CB 29.790 - 61 R CG 27.400 - 62 W HN 7.160 - 62 W HA 4.430 - 62 W CA 57.740 - 62 W CB 31.330 - 63 W HN 7.440 - 63 W HA 5.000 - 63 W CA 59.990 - 63 W CB 33.930 - 64 c HN 7.610 - 64 c HA 5.840 - 64 c CA 53.420 - 64 c CB 46.430 - 65 N HN 8.220 - 65 N HA 5.500 - 65 N CA 51.920 - 65 N CB 40.860 - 66 D HN 9.530 - 66 D HA 5.000 - 66 D CA 51.920 - 66 D CB 41.350 - 67 G HN 8.340 - 67 G HA2 3.860 - 67 G HA3 4.160 - 67 G CA 46.620 - 68 R HN 8.060 - 68 R HA 4.760 - 68 R CA 55.680 - 68 R CB 31.850 - 68 R CG 26.800 - 69 T HN 8.150 - 69 T HA 4.610 - 69 T CA 60.430 - 69 T CB 70.410 - 70 P HA 4.330 - 70 P CA 63.630 - 70 P CB 31.970 - 70 P CG 27.670 - 71 G HN 8.650 - 71 G HA2 3.680 - 71 G HA3 3.830 - 71 G CA 46.130 - 72 S HN 7.290 - 72 S HA 4.550 - 72 S CA 58.520 - 72 S CB 64.320 - 73 R HN 8.000 - 73 R HA 4.230 - 73 R CA 56.040 - 73 R CB 29.750 - 73 R CG 27.120 - 74 N HN 8.080 - 74 N HA 3.750 - 74 N CA 52.760 - 74 N CB 37.770 - 75 L HN 9.000 - 75 L HA 4.100 - 75 L CA 58.640 - 75 L CB 42.310 - 75 L CG 23.500 - 76 c HN 9.440 - 76 c HA 4.470 - 76 c CA 56.200 - 76 c CB 40.250 - 77 N HN 8.040 - 77 N HA 4.230 - 77 N CA 53.920 - 77 N CB 37.380 - 78 I HN 8.740 - 78 I HA 5.000 - 78 I CA 57.120 - 78 I CB 42.880 - 79 P HA 5.190 - 79 P CA 61.430 - 79 P CB 31.650 - 79 P CG 27.800 - 80 c HN 8.240 - 80 c HA 3.900 - 80 c CA 57.100 - 80 c CB 38.200 - 81 S HN 8.530 - 81 S HA 3.810 - 81 S CA 61.180 - 81 S CB 61.990 - 82 A HN 7.600 - 82 A HA 4.250 - 82 A CA 54.330 - 82 A CB 18.400 - 83 L HN 7.840 - 83 L HA 4.250 - 83 L CA 54.800 - 83 L CB 40.700 - 83 L CG 27.370 - 84 L HN 7.120 - 84 L HA 5.100 - 84 L CA 53.530 - 84 L CB 43.650 - 84 L CG 26.690 - 85 S HN 6.830 - 85 S HA 4.500 - 85 S CA 57.450 - 85 S CB 64.540 - 86 S HN 8.440 - 86 S HA 4.280 - 86 S CA 60.960 - 86 S CB 63.310 - 87 D HN 8.130 - 87 D HA 4.930 - 87 D CA 52.990 - 87 D CB 41.890 - 88 I HN 8.070 - 88 I HA 4.640 - 88 I CA 62.350 - 88 I CB 38.910 - 89 T HN 8.390 - 89 T HA 3.050 - 89 T CA 69.100 - 89 T CB 68.440 - 90 A HN 9.050 - 90 A HA 4.100 - 90 A CA 56.030 - 90 A CB 17.940 - 91 S HN 7.750 - 91 S HA 4.100 - 91 S CA 63.840 - 91 S CB 63.540 - 92 V HN 8.350 - 92 V HA 3.150 - 92 V CA 67.030 - 92 V CB 30.520 - 93 N HN 8.630 - 93 N HA 4.280 - 93 N CA 56.170 - 93 N CB 37.220 - 94 c HN 7.910 - 94 c HA 5.000 - 94 c CA 56.050 - 94 c CB 34.880 - 95 A HN 8.660 - 95 A HA 4.110 - 95 A CA 55.840 - 95 A CB 18.500 - 96 K HN 7.990 - 96 K HA 3.730 - 96 K CA 58.420 - 96 K CB 32.620 - 96 K CG 26.000 - 97 K HN 7.250 - 97 K HA 4.150 - 97 K CA 59.640 - 97 K CB 32.070 - 98 I HN 7.970 - 98 I HA 2.820 - 98 I CA 65.580 - 98 I CB 37.540 - 99 V HN 8.210 - 99 V HA 3.900 - 99 V CA 64.200 - 99 V CB 32.470 - 100 S HN 7.690 - 100 S HA 4.450 - 100 S CA 60.560 - 100 S CB 63.840 - 101 D HN 8.050 - 101 D HA 4.830 - 101 D CA 54.320 - 101 D CB 39.700 - 102 G HN 8.090 - 102 G HA2 4.000 - 102 G HA3 4.190 - 102 G CA 46.100 - 103 N HN 8.130 - 103 N HA 4.960 - 103 N CA 51.970 - 103 N CB 39.020 - 104 G HN 8.170 - 104 G HA2 4.060 - 104 G HA3 4.250 - 104 G CA 46.830 - 105 M HN 7.020 - 105 M HA 3.850 - 105 M CA 57.730 - 105 M CB 29.760 - 105 M CG 33.480 - 106 N HN 7.550 - 106 N HA 4.470 - 106 N CA 56.300 - 106 N CB 38.930 - 107 A HN 6.830 - 107 A HA 3.870 - 107 A CA 54.220 - 107 A CB 18.450 - 108 W HN 7.850 - 108 W HA 4.700 - 108 W CA 60.200 - 108 W CB 28.400 - 109 V HN 8.870 - 109 V HA 3.650 - 109 V CA 66.590 - 109 V CB 31.790 - 110 A HN 8.000 - 110 A HA 4.270 - 110 A CA 55.140 - 110 A CB 19.120 - 111 W HN 7.260 - 111 W HA 3.740 - 111 W CA 60.490 - 111 W CB 28.640 - 112 R HN 8.190 - 112 R HA 3.400 - 112 R CA 60.040 - 112 R CB 30.700 - 112 R CG 27.700 - 113 N HN 7.940 - 113 N HA 4.550 - 113 N CA 54.900 - 113 N CB 39.470 - 114 R HN 7.650 - 114 R HA 4.330 - 114 R CA 54.850 - 114 R CB 31.710 - 114 R CG 26.220 - 115 c HN 7.330 - 115 c HA 4.550 - 115 c CA 61.130 - 115 c CB 45.640 - 116 K HN 7.050 - 116 K HA 3.450 - 116 K CA 58.440 - 116 K CB 31.850 - 116 K CG 24.320 - 117 G HN 8.660 - 117 G HA2 3.830 - 117 G HA3 4.140 - 117 G CA 45.910 - 118 T HN 7.640 - 118 T HA 4.760 - 118 T CA 60.630 - 118 T CB 72.250 - 119 D HN 8.600 - 119 D HA 5.010 - 119 D CA 53.000 - 119 D CB 38.420 - 120 V HN 8.110 - 120 V HA 4.370 - 120 V CA 64.480 - 120 V CB 31.750 - 121 Q HN 8.430 - 121 Q HA 4.350 - 121 Q CA 58.140 - 121 Q CB 28.240 - 121 Q CG 34.500 - 122 A HN 7.700 - 122 A HA 3.840 - 122 A CA 55.210 - 122 A CB 18.550 - 123 W HN 7.590 - 123 W HA 4.140 - 123 W CA 60.220 - 123 W CB 29.080 - 124 I HN 7.550 - 124 I HA 4.740 - 124 I CA 60.000 - 124 I CB 38.690 - 125 R HN 7.320 - 125 R HA 4.170 - 125 R CA 58.470 - 125 R CB 30.520 - 125 R CG 27.710 - 126 G HN 9.120 - 126 G HA2 3.760 - 126 G HA3 4.320 - 126 G CA 45.640 - 127 c HN 7.470 - 127 c HA 4.930 - 127 c CA 51.760 - 127 c CB 35.070 - 129 L HN 7.910 - 129 L HA 4.300 - 129 L CA 55.600 - 129 L CB 43.920 - 129 L CG 27.000 - -S2 -1 0.811909236159 K -2 0.817639744694 V -3 0.841261818937 F -4 0.871292750431 G -5 0.90296791336 R -6 0.905806936815 C -7 0.903155465685 E -8 0.894118413495 L -9 0.888631489459 A -10 0.894482418376 A -11 0.902388549762 A -12 0.917681820885 M -13 0.891269920335 K -14 0.854965273491 R -15 0.813500665974 H -16 0.818073248401 G -17 0.840299286851 L -18 0.874534344031 D -19 0.875994487099 N -20 0.841377054367 Y -21 0.814083463608 R -22 0.806149152322 G -23 0.836761695386 Y -24 0.867014946004 S -25 0.888489708615 L -26 0.896515792659 G -27 0.906060816214 N -28 0.92448612615 W -29 0.94135360359 V -30 0.949221234213 C -31 0.942396847337 A -32 0.934372644137 A -33 0.925881981387 K -34 0.898954490839 F -35 0.858923144825 E -36 0.840299300274 S -37 0.847709181868 N -38 0.877635487438 F -39 0.878512510596 N -40 0.861587414165 T -41 0.842241986669 Q -42 0.836369607975 A -43 0.823695410107 T -44 0.768691329788 N -45 0.74715796594 R -46 0.759031981022 N -47 0.812835204252 T -48 0.806982542061 D -49 0.771951011349 G -50 0.749632433063 S -51 0.776090353559 T -52 0.817735702043 D -53 0.846491741529 Y -54 0.84299242899 G -55 0.835215965085 I -56 0.82987287751 L -57 0.851638344274 Q -58 0.877595090105 I -59 0.907893949454 N -60 0.892627292444 S -61 0.869239576915 R -62 0.876954613722 W -63 0.90832586133 W -64 0.946329098457 C -65 0.905900395078 N -66 0.840406878152 D -67 0.738335395524 G -68 0.640648064301 R -69 0.570428658814 T -70 0.549135329475 P -71 0.577943725533 G -72 0.651255670222 S -73 0.742887936902 R -74 0.83610204711 N -75 0.876429217766 L -76 0.89484735441 C -77 0.896615967188 N -78 0.910006131298 I -79 0.913491595746 P -80 0.907884549657 C -81 0.870044787879 S -82 0.843466561455 A -83 0.827898518672 L -84 0.843587116085 L -85 0.822718390154 S -86 0.795410151366 S -87 0.809252468404 D -88 0.859694339762 I -89 0.930745622087 T -90 0.937434550417 A -91 0.938861702308 S -92 0.932835587151 V -93 0.922034787102 N -94 0.908556120222 C -95 0.890413081817 A -96 0.89752699263 K -97 0.904144157722 K -98 0.912668333014 I -99 0.850925440528 V -100 0.780411807338 S -101 0.714736114358 D -102 0.694686049038 G -103 0.732012319658 N -104 0.794308255217 G -105 0.869146727409 M -106 0.880615223691 N -107 0.882635493243 A -108 0.875073618462 W -109 0.889048728365 V -110 0.901236783904 A -111 0.912225182899 W -112 0.892087234681 R -113 0.874704172397 N -114 0.875592728133 R -115 0.8899943342 C -116 0.883996243232 K -117 0.804618400741 G -118 0.762705615046 T -119 0.726059993824 D -120 0.769940106303 V -121 0.804390242479 Q -122 0.862958782193 A -123 0.874937344369 W -124 0.861661035972 I -125 0.866034476424 R -126 0.883406179711 G -127 0.913384770579 C -129 0.868500052371 L - -pH -3.60 diff --git a/train_model/shifts/4567.tab b/train_model/shifts/4567.tab deleted file mode 100644 index bf6b7d7..0000000 --- a/train_model/shifts/4567.tab +++ /dev/null @@ -1,954 +0,0 @@ -REMARK 3 S HN 8.430 37.030 20.361 -REMARK 3 S HA 4.640 37.030 20.361 -REMARK 3 S C 174.790 37.030 20.361 -REMARK 3 S CA 54.750 37.030 20.361 -REMARK 3 S N 119.410 37.030 20.361 -REMARK 4 R HN 9.750 34.567 20.361 -REMARK 4 R CA 59.670 34.567 20.361 -REMARK 4 R CB 30.370 34.567 20.361 -REMARK 4 R N 124.970 34.567 20.361 - -DATA SEQUENCE MSSRAKRIMK EIQAVKDDPA AHITLEFVSE SDIHHLKGTF LGPPGTPYEG -DATA SEQUENCE GKFVVDIEVP MEYPFKPPKM QFDTKVYHPN ISSVTGAICL DILRNAWSPV -DATA SEQUENCE ITLKSALISL QALLQSPEPN DPQDAEVAQH YLRDRESFNK TAALWTRLYA -DATA SEQUENCE S - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 S C 173.640 - 5 A HN 8.180 - 5 A HA 4.050 - 5 A C 179.560 - 5 A CA 55.630 - 5 A CB 18.580 - 5 A N 121.360 - 6 K HN 7.990 - 6 K HA 4.050 - 6 K C 179.390 - 6 K CA 59.430 - 6 K CB 32.280 - 6 K N 117.090 - 7 R HN 7.970 - 7 R HA 4.270 - 7 R C 178.320 - 7 R CA 58.800 - 7 R CB 28.770 - 7 R N 120.100 - 8 I HN 8.450 - 8 I HA 3.730 - 8 I CA 64.910 - 8 I CB 37.270 - 8 I N 119.550 - 9 M C 179.830 - 10 K HN 8.000 - 10 K HA 4.170 - 10 K C 179.680 - 10 K CA 59.530 - 10 K CB 32.340 - 10 K N 121.000 - 11 E HN 8.420 - 11 E HA 4.160 - 11 E C 179.580 - 11 E CA 60.100 - 11 E CB 29.550 - 11 E N 121.470 - 12 I HN 8.230 - 12 I HA 3.670 - 12 I C 178.890 - 12 I CA 64.530 - 12 I CB 37.720 - 12 I N 119.100 - 13 Q HN 8.030 - 13 Q HA 3.870 - 13 Q C 176.270 - 13 Q CA 58.670 - 13 Q CB 28.010 - 13 Q CG 33.380 - 13 Q N 120.960 - 14 A HN 8.070 - 14 A HA 4.250 - 14 A C 181.140 - 14 A CA 54.790 - 14 A CB 18.540 - 14 A N 119.650 - 15 V HN 7.450 - 15 V HA 3.770 - 15 V C 178.350 - 15 V CA 66.040 - 15 V CB 31.350 - 15 V N 116.430 - 16 K HN 7.800 - 16 K HA 4.050 - 16 K C 178.320 - 16 K CA 58.910 - 16 K CB 32.310 - 16 K N 121.310 - 17 D HN 8.010 - 17 D HA 4.620 - 17 D C 174.980 - 17 D CA 54.950 - 17 D CB 40.960 - 17 D N 116.140 - 18 D HN 7.260 - 18 D HA 5.210 - 18 D C 175.150 - 18 D CA 50.800 - 18 D CB 41.210 - 18 D N 118.370 - 19 P C 178.440 - 19 P CA 64.420 - 19 P CB 31.690 - 20 A HN 8.110 - 20 A HA 4.070 - 20 A C 177.810 - 20 A CA 53.440 - 20 A CB 18.400 - 20 A N 120.580 - 21 A HN 7.320 - 21 A HA 4.210 - 21 A C 177.520 - 21 A CA 52.960 - 21 A CB 18.240 - 21 A N 118.950 - 22 H HA 4.280 - 22 H C 176.260 - 22 H CA 57.190 - 22 H CB 27.860 - 23 I HN 8.010 - 23 I HA 5.150 - 23 I C 175.980 - 23 I CA 58.890 - 23 I CB 40.790 - 23 I N 119.380 - 24 T HN 8.340 - 24 T HA 4.730 - 24 T C 172.780 - 24 T CA 60.010 - 24 T CB 71.510 - 24 T N 115.680 - 25 L HN 8.240 - 25 L HA 5.060 - 25 L C 174.100 - 25 L CA 54.380 - 25 L CB 46.520 - 25 L N 122.370 - 26 E HN 8.330 - 26 E HA 4.610 - 26 E C 175.320 - 26 E CA 53.870 - 26 E CB 34.280 - 26 E N 120.800 - 27 F HN 8.500 - 27 F HA 4.390 - 27 F C 177.050 - 27 F CA 58.190 - 27 F CB 39.260 - 27 F N 120.360 - 28 V HN 8.150 - 28 V HA 3.760 - 28 V C 176.210 - 28 V CA 65.090 - 28 V CB 31.630 - 28 V N 123.050 - 29 S HN 8.970 - 29 S HA 4.730 - 29 S CA 56.510 - 29 S CB 65.000 - 29 S N 114.430 - 30 E HN 8.300 - 30 E HA 4.410 - 30 E C 176.210 - 30 E CA 58.410 - 30 E CB 29.510 - 30 E N 116.660 - 31 S HN 7.940 - 31 S HA 4.300 - 31 S C 173.560 - 31 S CA 58.830 - 31 S CB 63.520 - 31 S N 112.030 - 32 D HN 7.500 - 32 D HA 4.980 - 32 D C 175.900 - 32 D CA 53.140 - 32 D CB 42.390 - 32 D N 121.510 - 33 I HN 8.020 - 33 I HA 4.150 - 33 I CA 61.430 - 33 I CB 38.340 - 33 I N 118.130 - 34 H HN 7.990 - 34 H HA 4.490 - 34 H CA 56.600 - 34 H CB 30.510 - 34 H N 112.830 - 35 H HN 7.230 - 35 H HA 5.720 - 35 H C 173.930 - 35 H CA 53.810 - 35 H CB 30.800 - 35 H N 118.610 - 36 L HN 9.700 - 36 L HA 5.310 - 36 L C 174.850 - 36 L CA 54.280 - 36 L CB 46.770 - 36 L N 128.260 - 37 K HN 8.630 - 37 K HA 5.240 - 37 K C 177.370 - 37 K CA 53.730 - 37 K CB 34.920 - 37 K N 115.690 - 38 G HN 9.650 - 38 G HA2 5.580 - 38 G HA3 3.280 - 38 G C 171.730 - 38 G CA 44.020 - 38 G N 113.720 - 39 T HN 8.700 - 39 T HA 5.930 - 39 T C 173.030 - 39 T CA 60.090 - 39 T CB 72.020 - 39 T N 114.750 - 40 F HN 8.400 - 40 F HA 5.330 - 40 F C 172.650 - 40 F CA 55.660 - 40 F CB 41.580 - 40 F N 116.240 - 41 L HN 9.170 - 41 L HA 5.490 - 41 L C 179.220 - 41 L CA 52.970 - 41 L CB 42.440 - 41 L N 119.640 - 42 G HN 9.300 - 42 G CA 44.330 - 42 G N 108.260 - 44 P C 177.570 - 44 P CA 62.800 - 44 P CB 32.160 - 45 G HN 9.360 - 45 G HA2 4.730 - 45 G HA3 4.180 - 45 G C 173.970 - 45 G CA 45.950 - 45 G N 109.730 - 46 T HN 7.360 - 46 T HA 5.160 - 46 T C 174.590 - 46 T CA 59.170 - 46 T CB 70.600 - 46 T N 107.900 - 47 P C 175.110 - 47 P CA 63.920 - 47 P CB 32.640 - 48 Y HN 7.200 - 48 Y HA 5.280 - 48 Y C 175.600 - 48 Y CA 56.150 - 48 Y CB 38.480 - 48 Y N 116.750 - 49 E HN 7.540 - 49 E HA 3.670 - 49 E C 177.010 - 49 E CA 58.000 - 49 E CB 30.020 - 49 E N 122.780 - 50 G HN 9.360 - 50 G HA2 4.350 - 50 G HA3 3.720 - 50 G C 174.770 - 50 G CA 45.010 - 50 G N 115.750 - 51 G HN 8.300 - 51 G HA2 3.310 - 51 G HA3 4.210 - 51 G C 171.710 - 51 G CA 45.160 - 51 G N 107.320 - 52 K HN 8.700 - 52 K HA 4.620 - 52 K C 173.600 - 52 K CA 55.510 - 52 K CB 33.450 - 52 K N 125.460 - 53 F HN 8.690 - 53 F HA 4.420 - 53 F C 173.540 - 53 F CA 57.470 - 53 F CB 41.160 - 53 F N 125.060 - 54 V HN 8.860 - 54 V HA 4.650 - 54 V C 175.580 - 54 V CA 60.870 - 54 V N 120.870 - 55 V HN 9.650 - 55 V HA 4.200 - 55 V C 173.960 - 55 V CA 60.640 - 55 V CB 34.940 - 55 V N 128.010 - 56 D HN 9.280 - 56 D HA 4.800 - 56 D C 175.370 - 56 D CA 55.440 - 56 D CB 44.080 - 56 D N 128.350 - 57 I HN 8.820 - 57 I HA 4.930 - 57 I C 174.290 - 57 I CA 60.410 - 57 I CB 41.090 - 57 I N 124.660 - 58 E HN 9.020 - 58 E HA 5.220 - 58 E C 175.820 - 58 E CA 54.320 - 58 E CB 32.280 - 58 E CG 36.350 - 58 E N 128.210 - 59 V HN 9.240 - 59 V HA 4.100 - 59 V C 173.930 - 59 V CA 59.480 - 59 V CB 32.490 - 59 V N 127.400 - 61 M HA 4.150 - 61 M C 177.900 - 61 M CA 58.050 - 61 M CB 31.920 - 61 M CG 31.500 - 62 E HN 8.740 - 62 E HA 4.410 - 62 E C 176.510 - 62 E CA 57.080 - 62 E CB 29.380 - 62 E CG 37.040 - 62 E N 113.730 - 63 Y HN 7.670 - 63 Y HA 4.540 - 63 Y C 174.590 - 63 Y CA 57.990 - 63 Y CB 41.020 - 63 Y N 123.100 - 64 P C 174.500 - 64 P CA 63.620 - 64 P CB 33.240 - 65 F HN 9.070 - 65 F HA 4.410 - 65 F C 175.370 - 65 F CA 60.240 - 65 F CB 38.300 - 65 F N 125.050 - 66 K HN 7.000 - 66 K HA 4.460 - 66 K C 171.440 - 66 K CA 52.330 - 66 K CB 35.490 - 66 K CG 25.130 - 66 K N 118.690 - 68 P C 176.280 - 69 K HN 8.820 - 69 K HA 5.590 - 69 K CA 54.920 - 69 K CB 36.500 - 69 K N 124.780 - 70 M C 175.100 - 71 Q HN 9.010 - 71 Q HA 4.970 - 71 Q C 173.440 - 71 Q N 120.580 - 72 F C 176.880 - 72 F CA 61.610 - 72 F CB 38.250 - 73 D HN 9.270 - 73 D HA 4.710 - 73 D C 177.610 - 73 D CA 55.380 - 73 D CB 40.890 - 73 D N 125.600 - 74 T HN 7.480 - 74 T HA 4.210 - 74 T C 173.430 - 74 T CA 63.240 - 74 T CB 71.110 - 74 T N 117.560 - 75 K HN 8.130 - 75 K HA 4.310 - 75 K C 175.170 - 75 K CA 57.020 - 75 K CB 32.410 - 75 K CG 20.640 - 75 K N 128.300 - 76 V HN 8.670 - 76 V HA 4.530 - 76 V C 172.420 - 76 V CA 61.230 - 76 V CB 35.340 - 76 V N 124.080 - 77 Y HN 8.700 - 77 Y HA 4.220 - 77 Y CA 57.590 - 77 Y CB 37.930 - 77 Y N 130.600 - 79 P C 176.490 - 79 P CA 65.300 - 79 P CB 32.360 - 80 N HN 11.490 - 80 N HA 4.690 - 80 N C 171.440 - 80 N CA 55.410 - 80 N CB 41.150 - 80 N N 117.720 - 81 I HN 7.650 - 81 I HA 4.910 - 81 I C 174.870 - 81 I CA 59.290 - 81 I CB 42.900 - 81 I N 120.970 - 82 S HN 9.090 - 82 S HA 4.680 - 82 S CA 58.320 - 82 S CB 63.150 - 82 S N 119.050 - 83 S HN 9.980 - 83 S HA 4.510 - 83 S C 173.890 - 83 S CA 61.190 - 83 S CB 63.230 - 83 S N 128.970 - 84 V HN 8.120 - 84 V HA 4.180 - 84 V C 177.920 - 84 V CA 64.580 - 84 V CB 33.760 - 84 V N 121.110 - 85 T HN 8.100 - 85 T HA 4.600 - 85 T C 176.470 - 85 T CA 61.720 - 85 T CB 71.250 - 85 T N 106.240 - 86 G HN 7.860 - 86 G HA2 3.900 - 86 G HA3 5.030 - 86 G C 174.310 - 86 G CA 46.410 - 86 G N 109.440 - 87 A HN 7.870 - 87 A HA 4.490 - 87 A C 176.270 - 87 A CA 53.160 - 87 A CB 19.440 - 87 A N 122.180 - 88 I HN 8.760 - 88 I HA 4.590 - 88 I CA 60.540 - 88 I CB 42.720 - 88 I N 118.840 - 89 C HN 8.860 - 89 C HA 4.590 - 89 C CA 57.600 - 89 C CB 26.840 - 89 C N 126.890 - 90 L HN 7.600 - 90 L HA 4.670 - 90 L CA 54.420 - 90 L CB 45.190 - 90 L N 125.670 - 91 D CA 58.510 - 91 D CB 39.290 - 92 I HN 8.400 - 92 I HA 3.790 - 92 I C 173.650 - 92 I CA 64.290 - 92 I CB 38.740 - 92 I N 117.110 - 93 L HN 7.200 - 93 L HA 4.630 - 93 L C 178.280 - 93 L CA 54.100 - 93 L CB 41.230 - 93 L N 113.620 - 94 R HN 8.030 - 94 R HA 4.560 - 94 R C 179.910 - 94 R CA 56.230 - 94 R CB 31.430 - 94 R N 121.360 - 95 N HN 8.460 - 95 N HA 4.840 - 95 N C 175.470 - 95 N CA 54.830 - 95 N CB 38.880 - 95 N N 118.070 - 96 A HN 7.930 - 96 A HA 4.710 - 96 A C 175.670 - 96 A CA 51.060 - 96 A CB 18.610 - 96 A N 121.030 - 97 W HN 7.480 - 97 W HA 4.360 - 97 W C 176.030 - 97 W CA 59.110 - 97 W CB 30.120 - 97 W N 120.920 - 98 S HN 5.620 - 98 S HA 4.660 - 98 S C 171.440 - 98 S CA 54.310 - 98 S CB 64.420 - 98 S N 121.010 - 99 P C 176.180 - 99 P CA 63.970 - 99 P CB 31.890 - 100 V HN 6.820 - 100 V HA 3.940 - 100 V C 176.470 - 100 V CA 62.170 - 100 V CB 31.580 - 100 V N 112.340 - 101 I HN 7.360 - 101 I HA 3.530 - 101 I C 173.230 - 101 I CA 62.200 - 101 I CB 35.690 - 101 I N 125.040 - 102 T HN 6.810 - 102 T HA 4.900 - 102 T CA 58.700 - 102 T CB 72.070 - 102 T N 111.410 - 103 L HN 9.960 - 103 L C 179.250 - 103 L CA 58.760 - 103 L CB 41.110 - 103 L N 121.860 - 104 K HN 8.770 - 104 K C 177.360 - 104 K CA 60.540 - 104 K CB 32.500 - 104 K N 117.480 - 105 S HN 7.900 - 105 S HA 4.110 - 105 S C 177.590 - 105 S CA 61.300 - 105 S CB 62.870 - 105 S N 113.560 - 106 A HN 8.810 - 106 A HA 4.020 - 106 A C 178.950 - 106 A CA 55.500 - 106 A CB 17.470 - 106 A N 125.710 - 107 L HN 8.170 - 107 L HA 3.810 - 107 L C 178.800 - 107 L CA 58.440 - 107 L CB 41.210 - 107 L N 118.460 - 108 I HN 8.250 - 108 I HA 3.600 - 108 I C 179.410 - 108 I CA 65.160 - 108 I CB 37.230 - 108 I N 121.140 - 109 S HN 8.360 - 109 S HA 4.230 - 109 S C 176.880 - 109 S CA 62.540 - 109 S N 118.680 - 110 L HN 7.830 - 110 L HA 3.970 - 110 L C 177.610 - 110 L CA 57.370 - 110 L CB 41.390 - 110 L N 124.600 - 111 Q HN 7.420 - 111 Q HA 3.370 - 111 Q C 177.850 - 111 Q CA 59.640 - 111 Q CB 29.410 - 111 Q CG 34.470 - 111 Q N 120.650 - 112 A HN 8.100 - 112 A HA 4.180 - 112 A C 180.170 - 112 A CA 54.470 - 112 A CB 17.660 - 112 A N 120.580 - 113 L HN 7.770 - 113 L HA 4.110 - 113 L C 180.090 - 113 L CA 56.650 - 113 L CB 42.230 - 113 L N 122.340 - 114 L HN 7.530 - 114 L HA 3.630 - 114 L C 177.120 - 114 L CA 58.300 - 114 L CB 39.600 - 114 L N 118.470 - 115 Q HN 7.240 - 115 Q HA 4.260 - 115 Q C 175.800 - 115 Q CA 57.820 - 115 Q CB 29.790 - 115 Q CG 34.400 - 115 Q N 114.900 - 116 S HN 7.940 - 116 S HA 4.930 - 116 S CA 54.520 - 116 S CB 63.280 - 116 S N 114.450 - 117 P C 174.990 - 117 P CA 61.210 - 117 P CB 31.900 - 118 E HN 8.500 - 118 E HA 4.490 - 118 E C 176.270 - 118 E CA 54.990 - 118 E CB 32.540 - 118 E N 121.160 - 119 P C 175.040 - 119 P CA 64.350 - 119 P CB 32.100 - 120 N HN 8.740 - 120 N HA 4.610 - 120 N C 174.600 - 120 N CA 53.950 - 120 N CB 38.050 - 120 N N 115.920 - 121 D HN 7.200 - 121 D HA 4.980 - 121 D C 171.750 - 121 D CA 51.540 - 121 D CB 41.100 - 121 D N 119.020 - 123 Q CA 55.790 - 123 Q CB 29.630 - 123 Q CG 34.000 - 124 D HN 7.370 - 124 D HA 4.890 - 124 D C 175.840 - 124 D CA 53.000 - 124 D CB 42.770 - 124 D N 118.440 - 125 A HA 3.930 - 125 A C 175.810 - 125 A CA 55.600 - 125 A CB 18.440 - 126 E HN 8.570 - 126 E HA 4.120 - 126 E C 179.770 - 126 E CA 59.700 - 126 E CB 29.230 - 126 E N 118.000 - 127 V HN 7.840 - 127 V HA 3.680 - 127 V C 177.270 - 127 V CA 66.350 - 127 V CB 31.950 - 127 V N 122.750 - 128 A HN 8.210 - 128 A HA 3.730 - 128 A C 178.400 - 128 A CA 55.630 - 128 A CB 18.580 - 128 A N 121.360 - 129 Q HN 8.140 - 129 Q HA 4.040 - 129 Q C 178.170 - 129 Q CA 58.850 - 129 Q CB 28.460 - 129 Q N 115.310 - 130 H HN 7.890 - 130 H HA 4.520 - 130 H C 176.170 - 130 H CA 57.880 - 130 H CB 32.240 - 130 H N 121.820 - 131 Y HN 8.190 - 131 Y HA 4.380 - 131 Y C 176.550 - 131 Y CA 61.790 - 131 Y CB 38.590 - 131 Y N 117.210 - 132 L HN 7.880 - 132 L HA 3.960 - 132 L C 179.020 - 132 L CA 56.510 - 132 L CB 43.150 - 132 L CG 27.720 - 132 L N 115.200 - 133 R HN 8.440 - 133 R HA 4.200 - 133 R C 177.270 - 133 R CA 58.200 - 133 R CB 31.070 - 133 R CG 27.600 - 133 R N 119.600 - 134 D HN 8.100 - 134 D HA 4.710 - 134 D C 174.020 - 134 D CA 53.230 - 134 D CB 41.060 - 134 D N 117.900 - 135 R HN 8.730 - 135 R HA 3.740 - 135 R C 177.890 - 135 R CA 57.750 - 135 R CB 29.030 - 135 R CG 26.600 - 135 R N 127.340 - 136 E HN 8.300 - 136 E HA 4.140 - 136 E C 179.340 - 136 E CA 59.390 - 136 E CB 29.150 - 136 E CG 36.660 - 136 E N 117.060 - 137 S HN 7.720 - 137 S HA 4.290 - 137 S C 178.320 - 137 S CA 60.120 - 137 S CB 62.210 - 137 S N 114.940 - 138 F HN 8.700 - 138 F C 176.050 - 138 F CA 62.790 - 138 F CB 38.300 - 138 F N 125.370 - 139 N HN 8.970 - 139 N HA 4.160 - 139 N C 178.190 - 139 N CA 55.570 - 139 N CB 37.300 - 139 N N 120.520 - 140 K HN 7.820 - 140 K HA 4.060 - 140 K C 179.890 - 140 K CA 59.620 - 140 K CB 32.440 - 140 K CG 25.470 - 140 K N 120.550 - 141 T HN 7.820 - 141 T HA 3.770 - 141 T C 174.760 - 141 T CA 67.320 - 141 T CB 68.700 - 141 T N 119.450 - 142 A HN 8.730 - 142 A HA 3.940 - 142 A C 180.830 - 142 A CA 55.580 - 142 A CB 17.450 - 142 A N 124.030 - 143 A HN 8.390 - 143 A HA 4.590 - 143 A C 180.100 - 143 A CA 54.940 - 143 A CB 17.890 - 143 A N 122.340 - 144 L HN 7.890 - 144 L HA 4.220 - 144 L C 178.880 - 144 L CA 58.430 - 144 L CB 41.190 - 144 L N 123.180 - 145 W HN 9.190 - 145 W HA 4.310 - 145 W C 180.820 - 145 W CA 61.460 - 145 W CB 28.410 - 145 W N 119.180 - 146 T HN 8.510 - 146 T HA 4.160 - 146 T C 176.440 - 146 T CA 68.060 - 146 T N 123.270 - 147 R HN 7.910 - 147 R HA 3.990 - 147 R C 178.700 - 147 R CA 59.140 - 147 R CB 30.110 - 147 R N 122.610 - 148 L HN 8.560 - 148 L HA 3.820 - 148 L C 180.000 - 148 L CA 57.020 - 148 L CB 41.870 - 148 L N 116.770 - 149 Y HN 8.120 - 149 Y HA 5.060 - 149 Y C 176.200 - 149 Y CA 57.300 - 149 Y CB 39.990 - 149 Y N 113.400 - 150 A HN 7.850 - 150 A HA 4.870 - 150 A C 176.240 - 150 A CA 50.870 - 150 A CB 20.310 - 150 A N 124.270 - 151 S HN 7.480 - 151 S HA 4.470 - 151 S C 178.930 - 151 S CA 59.630 - 151 S CB 65.030 - 151 S N 119.610 - -S2 -2 0.798908501818 S -5 0.851834255394 A -6 0.87171415782 K -7 0.875177043934 R -8 0.885272317674 I -9 0.890387832246 M -10 0.892795229177 K -11 0.890011893286 E -12 0.886186728064 I -13 0.882150506486 Q -14 0.879387053982 A -15 0.871549786466 V -16 0.857673732464 K -17 0.835738937375 D -18 0.810654012853 D -19 0.760860330696 P -20 0.742502533697 A -21 0.757739541633 A -22 0.817064548514 H -23 0.86366666329 I -24 0.871005572844 T -25 0.855084859966 L -26 0.806224802731 E -27 0.774912850131 F -28 0.762183553736 V -29 0.763760818195 S -30 0.744993158306 E -31 0.69541122284 S -32 0.68586740927 D -33 0.714811581716 I -34 0.798034434435 H -35 0.865528722933 H -36 0.90726496995 L -37 0.919759233699 K -38 0.927028708682 G -39 0.929568212826 T -40 0.92771655854 F -41 0.918229594619 L -42 0.891694966832 G -44 0.816608911798 P -45 0.810810742215 G -46 0.83810480369 T -47 0.858918269656 P -48 0.860239995887 Y -49 0.833676225604 E -50 0.817176400386 G -51 0.80940291014 G -52 0.819641800583 K -53 0.827961442569 F -54 0.840578428708 V -55 0.855748880135 V -56 0.866210345265 D -57 0.869329131882 I -58 0.856062064984 E -59 0.845735730279 V -61 0.839262601591 M -62 0.817288129453 E -63 0.795009067004 Y -64 0.7945518102 P -65 0.825517194357 F -66 0.863662071414 K -68 0.901988183448 P -69 0.909501863949 K -70 0.908342624051 M -71 0.90073212333 Q -72 0.879471523891 F -73 0.841299926913 D -74 0.820792920349 T -75 0.813025538093 K -76 0.834962456489 V -77 0.832924803393 Y -79 0.851548400273 P -80 0.869825894725 N -81 0.865835554066 I -82 0.833757970987 S -83 0.817187211865 S -84 0.799652701877 V -85 0.797708300404 T -86 0.790302665854 G -87 0.781272630253 A -88 0.793642197213 I -89 0.817732620531 C -90 0.860861371671 L -91 0.887881223467 D -92 0.886812255889 I -93 0.862938438951 L -94 0.837370098017 R -95 0.814011475195 N -96 0.818420451308 A -97 0.814367378641 W -98 0.820910436361 S -99 0.818970358468 P -100 0.844064968837 V -101 0.876131686248 I -102 0.903091417737 T -103 0.90756717059 L -104 0.897475496349 K -105 0.886177128083 S -106 0.879887604189 A -107 0.882644913758 L -108 0.880648592621 I -109 0.880408473816 S -110 0.873494818976 L -111 0.875452816685 Q -112 0.868273921319 A -113 0.859334057464 L -114 0.849777202747 L -115 0.833760653386 Q -116 0.821285081788 S -117 0.794681093011 P -118 0.758109178994 E -119 0.716080159994 P -120 0.688524712569 N -121 0.683583961471 D -123 0.726848242143 Q -124 0.780757038288 D -125 0.84495138582 A -126 0.881727797551 E -127 0.889137281409 V -128 0.884984016598 A -129 0.874604515845 Q -130 0.867187877461 H -131 0.849381446926 Y -132 0.818846854852 L -133 0.792666612165 R -134 0.799915848795 D -135 0.834924389701 R -136 0.872617916392 E -137 0.884338807513 S -138 0.884866722182 F -139 0.889993115472 N -140 0.897218835298 K -141 0.903336324659 T -142 0.893764158163 A -143 0.888889188402 A -144 0.890087069609 L -145 0.902154356227 W -146 0.903724718128 T -147 0.88952370799 R -148 0.878040136718 L -149 0.86646620288 Y -150 0.86177630137 A -151 0.855477294683 S - -pH -7.50 diff --git a/train_model/shifts/4568.tab b/train_model/shifts/4568.tab deleted file mode 100644 index e949565..0000000 --- a/train_model/shifts/4568.tab +++ /dev/null @@ -1,1020 +0,0 @@ -REMARK 1 V HN 8.461 22.717 10.064 -REMARK 1 V C 179.807 22.717 10.064 -REMARK 1 V CA 62.426 22.717 10.064 -REMARK 1 V CB 32.969 22.717 10.064 -REMARK 1 V N 123.226 22.717 10.064 -REMARK 34 K HN 7.846 22.167 10.064 -REMARK 34 K HA 4.153 22.167 10.064 -REMARK 34 K C 176.571 22.167 10.064 -REMARK 34 K CA 57.644 22.167 10.064 -REMARK 34 K CB 32.708 22.167 10.064 -REMARK 34 K N 118.726 22.167 10.064 -REMARK 35 S HN 7.802 21.453 10.064 -REMARK 35 S HA 4.321 21.453 10.064 -REMARK 35 S C 176.980 21.453 10.064 -REMARK 35 S CA 59.072 21.453 10.064 -REMARK 35 S CB 63.857 21.453 10.064 -REMARK 35 S N 113.475 21.453 10.064 -REMARK 36 H HN 8.089 18.027 10.064 -REMARK 36 H HA 5.018 18.027 10.064 -REMARK 36 H C 173.838 18.027 10.064 -REMARK 36 H CA 53.900 18.027 10.064 -REMARK 36 H N 118.726 18.027 10.064 -REMARK 37 P CA 64.359 19.703 10.064 -REMARK 37 P CB 31.638 19.703 10.064 -REMARK 38 E HN 9.222 18.310 10.064 -REMARK 38 E HA 4.257 18.310 10.064 -REMARK 38 E C 177.400 18.310 10.064 -REMARK 38 E CA 57.744 18.310 10.064 -REMARK 38 E CB 28.621 18.310 10.064 -REMARK 38 E N 120.976 18.310 10.064 -REMARK 44 D HN 8.103 16.143 10.064 -REMARK 44 D HA 4.467 16.143 10.064 -REMARK 44 D C 175.822 16.143 10.064 -REMARK 44 D CA 54.871 16.143 10.064 -REMARK 44 D CB 40.965 16.143 10.064 -REMARK 44 D N 121.351 16.143 10.064 -REMARK 57 A HN 7.971 16.230 10.064 -REMARK 57 A HA 4.261 16.230 10.064 -REMARK 57 A C 177.131 16.230 10.064 -REMARK 57 A CA 53.453 16.230 10.064 -REMARK 57 A CB 18.825 16.230 10.064 -REMARK 57 A N 123.226 16.230 10.064 -REMARK 152 Q HN 8.079 23.180 10.064 -REMARK 152 Q HA 4.280 23.180 10.064 -REMARK 152 Q C 175.396 23.180 10.064 -REMARK 152 Q CA 55.402 23.180 10.064 -REMARK 152 Q CB 29.958 23.180 10.064 -REMARK 152 Q N 122.101 23.180 10.064 -REMARK 153 G HN 7.341 26.630 10.064 -REMARK 153 G HA2 3.692 26.630 10.064 -REMARK 153 G C 174.798 26.630 10.064 -REMARK 153 G CA 45.980 26.630 10.064 -REMARK 153 G N 114.975 26.630 10.064 - -DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK -DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP -DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG -DATA SEQUENCE YQG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 L HN 8.116 - 2 L HA 4.488 - 2 L C 174.999 - 2 L CA 54.316 - 2 L CB 43.667 - 2 L N 125.477 - 3 S HN 8.427 - 3 S HA 4.524 - 3 S C 176.634 - 3 S CA 57.534 - 3 S CB 64.764 - 3 S N 117.600 - 4 E HN 8.772 - 4 E HA 4.195 - 4 E C 174.911 - 4 E CA 59.109 - 4 E CB 29.541 - 4 E N 122.101 - 5 G HN 8.503 - 5 G HA2 3.857 - 5 G C 178.343 - 5 G CA 46.001 - 5 G N 107.098 - 6 E HN 7.844 - 6 E HA 4.001 - 6 E C 176.272 - 6 E CA 58.621 - 6 E CB 29.858 - 6 E N 121.726 - 7 W HN 8.341 - 7 W HA 4.418 - 7 W C 177.979 - 7 W CA 59.528 - 7 W CB 29.592 - 7 W N 120.226 - 8 Q HN 8.061 - 8 Q C 177.551 - 8 Q CA 58.859 - 8 Q CB 28.459 - 8 Q N 116.475 - 9 L HN 7.483 - 9 L HA 4.104 - 9 L C 178.411 - 9 L CA 57.920 - 9 L N 120.601 - 10 V HN 7.857 - 10 V C 178.641 - 10 V CA 66.573 - 10 V CB 33.540 - 10 V N 119.101 - 11 L HN 8.071 - 11 L HA 3.952 - 11 L C 177.443 - 11 L CA 57.643 - 11 L CB 41.918 - 11 L N 118.726 - 12 H HN 7.964 - 12 H HA 4.407 - 12 H C 179.200 - 12 H CA 57.280 - 12 H N 117.225 - 13 V HN 8.106 - 13 V C 176.885 - 13 V CA 65.140 - 13 V N 119.476 - 14 W HN 8.484 - 14 W HA 4.286 - 14 W C 177.366 - 14 W CA 59.449 - 14 W CB 29.438 - 14 W N 120.976 - 15 A HN 7.996 - 15 A HA 3.909 - 15 A C 176.917 - 15 A CA 54.376 - 15 A CB 18.610 - 15 A N 119.476 - 16 K HN 7.481 - 16 K HA 4.091 - 16 K C 179.382 - 16 K CA 57.657 - 16 K CB 32.696 - 16 K N 117.600 - 17 V HN 7.846 - 17 V HA 3.774 - 17 V C 177.907 - 17 V N 118.726 - 18 E HN 7.836 - 18 E C 175.837 - 18 E CA 57.816 - 18 E CB 28.981 - 18 E N 119.820 - 19 A HN 7.615 - 19 A HA 4.104 - 19 A C 176.988 - 19 A CA 53.749 - 19 A CB 18.934 - 19 A N 121.351 - 20 D HN 7.908 - 20 D HA 4.540 - 20 D C 178.499 - 20 D CA 54.894 - 20 D CB 40.734 - 20 D N 118.350 - 21 V HN 7.851 - 21 V HA 3.933 - 21 V C 177.182 - 21 V CA 63.531 - 21 V CB 32.774 - 21 V N 118.350 - 22 A HN 8.000 - 22 A HA 4.158 - 22 A C 176.499 - 22 A CA 53.056 - 22 A CB 19.131 - 22 A N 123.977 - 23 G HN 8.027 - 23 G HA2 3.889 - 23 G C 178.415 - 23 G CA 44.905 - 23 G N 106.723 - 24 H HN 8.169 - 24 H HA 4.713 - 24 H C 174.562 - 24 H CA 55.621 - 24 H CB 28.968 - 24 H N 117.600 - 25 G HN 8.462 - 25 G HA2 3.921 - 25 G C 175.129 - 25 G CA 45.684 - 25 G N 108.974 - 26 Q HN 8.257 - 26 Q HA 4.133 - 26 Q C 174.561 - 26 Q CA 57.490 - 26 Q CB 29.296 - 26 Q N 119.851 - 27 D HN 8.206 - 27 D HA 4.411 - 27 D C 176.321 - 27 D CA 55.703 - 27 D CB 40.683 - 27 D N 119.476 - 28 I HN 7.744 - 28 I HA 3.807 - 28 I C 177.443 - 28 I CA 63.372 - 28 I CB 38.590 - 28 I N 119.476 - 29 L HN 7.688 - 29 L HA 3.948 - 29 L C 176.822 - 29 L CA 57.166 - 29 L CB 42.187 - 29 L N 120.601 - 30 I HN 7.705 - 30 I HA 3.755 - 30 I C 178.139 - 30 I CA 63.839 - 30 I CB 38.192 - 30 I N 117.600 - 31 R HN 7.618 - 31 R HA 4.052 - 31 R C 177.592 - 31 R CA 58.618 - 31 R CB 30.408 - 31 R N 119.101 - 32 L HN 7.838 - 32 L HA 4.051 - 32 L C 178.306 - 32 L CA 57.139 - 32 L CB 42.650 - 32 L N 120.226 - 33 F HN 7.903 - 33 F HA 4.453 - 33 F C 178.139 - 33 F CA 58.182 - 33 F CB 38.955 - 33 F N 117.225 - 39 T HN 7.945 - 39 T HA 4.158 - 39 T C 177.226 - 39 T CA 63.306 - 39 T CB 69.550 - 39 T N 114.975 - 40 L HN 7.697 - 40 L HA 4.182 - 40 L C 174.984 - 40 L CA 55.923 - 40 L CB 42.811 - 40 L N 122.476 - 41 E HN 7.911 - 41 E HA 4.104 - 41 E C 177.617 - 41 E CA 57.424 - 41 E CB 29.777 - 41 E N 119.476 - 42 K HN 7.766 - 42 K HA 4.110 - 42 K C 176.853 - 42 K CA 56.795 - 42 K CB 33.043 - 42 K N 119.476 - 43 F HN 7.850 - 43 F HA 4.465 - 43 F C 176.703 - 43 F CA 58.052 - 43 F CB 39.411 - 43 F N 119.476 - 45 R HN 7.937 - 45 R HA 4.081 - 45 R C 176.882 - 45 R CA 57.325 - 45 R CB 30.415 - 45 R N 120.226 - 46 F HN 7.899 - 46 F HA 4.470 - 46 F C 176.748 - 46 F CA 58.118 - 46 F CB 38.935 - 46 F N 118.350 - 47 K HN 7.809 - 47 K HA 4.060 - 47 K C 176.062 - 47 K CA 57.273 - 47 K CB 32.877 - 47 K N 120.226 - 48 H HN 8.134 - 48 H HA 4.641 - 48 H C 176.619 - 48 H CA 55.663 - 48 H CB 28.982 - 48 H N 118.350 - 49 L HN 7.972 - 49 L HA 4.257 - 49 L C 174.550 - 49 L CA 55.573 - 49 L CB 43.090 - 49 L N 122.851 - 50 K HN 8.125 - 50 K HA 4.259 - 50 K C 177.310 - 50 K CA 56.792 - 50 K CB 33.418 - 50 K N 121.726 - 51 T HN 7.927 - 51 T HA 4.260 - 51 T C 176.948 - 51 T CA 62.309 - 51 T N 113.850 - 52 E HN 8.345 - 52 E HA 4.156 - 52 E C 175.264 - 52 E CA 57.903 - 52 E CB 29.763 - 52 E N 122.101 - 53 A HN 8.075 - 53 A HA 4.124 - 53 A C 177.249 - 53 A CA 53.823 - 53 A CB 19.350 - 53 A N 122.851 - 54 E HN 7.948 - 54 E HA 4.110 - 54 E C 178.977 - 54 E CA 57.521 - 54 E CB 30.024 - 54 E N 118.726 - 55 M HN 8.076 - 55 M HA 4.302 - 55 M C 177.631 - 55 M CA 56.768 - 55 M CB 32.892 - 55 M N 120.601 - 56 K HN 8.041 - 56 K HA 4.163 - 56 K C 177.201 - 56 K CA 57.216 - 56 K CB 33.206 - 56 K N 120.976 - 58 S HN 7.942 - 58 S HA 4.258 - 58 S C 178.531 - 58 S CA 59.428 - 58 S CB 63.430 - 58 S N 113.850 - 59 E HN 8.096 - 59 E HA 4.156 - 59 E C 175.572 - 59 E CA 57.649 - 59 E CB 29.989 - 59 E N 122.101 - 60 D HN 8.140 - 60 D HA 4.468 - 60 D C 177.131 - 60 D CA 55.287 - 60 D CB 40.801 - 60 D N 120.226 - 61 L HN 7.894 - 61 L HA 4.105 - 61 L C 177.383 - 61 L CA 56.718 - 61 L CB 42.435 - 61 L N 121.351 - 62 K HN 7.848 - 62 K HA 4.109 - 62 K C 178.363 - 62 K CA 57.345 - 62 K CB 32.667 - 62 K N 119.101 - 63 K HN 7.790 - 63 K HA 4.155 - 63 K C 177.507 - 63 K CA 57.069 - 63 K CB 33.146 - 63 K N 119.101 - 64 H HN 8.074 - 64 H HA 4.661 - 64 H C 176.848 - 64 H CA 55.657 - 64 H CB 29.177 - 64 H N 117.600 - 65 G HN 8.186 - 65 G HA2 3.914 - 65 G C 175.000 - 65 G CA 45.083 - 65 G N 109.349 - 66 V HN 7.901 - 66 V HA 4.104 - 66 V C 173.961 - 66 V CA 62.955 - 66 V CB 33.152 - 66 V N 119.101 - 67 T HN 8.047 - 67 T HA 4.297 - 67 T C 176.427 - 67 T CA 62.389 - 67 T CB 69.777 - 67 T N 117.975 - 68 V HN 7.968 - 68 V HA 3.957 - 68 V C 174.792 - 68 V CA 63.413 - 68 V CB 33.035 - 68 V N 122.101 - 69 L HN 8.050 - 69 L HA 4.243 - 69 L C 176.102 - 69 L CA 55.923 - 69 L CB 42.736 - 69 L N 123.602 - 70 T HN 7.863 - 70 T HA 4.216 - 70 T C 178.081 - 70 T CA 62.826 - 70 T CB 69.570 - 70 T N 114.600 - 71 A HN 8.017 - 71 A HA 4.241 - 71 A C 175.117 - 71 A CA 53.443 - 71 A CB 19.012 - 71 A N 125.477 - 72 L HN 7.955 - 72 L HA 4.152 - 72 L C 178.324 - 72 L CA 56.233 - 72 L CB 42.812 - 72 L N 119.476 - 73 G HN 8.093 - 73 G HA2 3.841 - 73 G C 178.242 - 73 G CA 45.654 - 73 G N 107.473 - 74 A HN 7.768 - 74 A HA 4.195 - 74 A C 174.617 - 74 A CA 53.461 - 74 A CB 19.258 - 74 A N 122.851 - 75 I HN 7.687 - 75 I HA 3.965 - 75 I C 178.558 - 75 I CA 62.357 - 75 I CB 38.965 - 75 I N 117.975 - 76 L HN 7.896 - 76 L HA 4.204 - 76 L C 176.822 - 76 L CA 55.757 - 76 L CB 42.568 - 76 L N 122.851 - 77 K HN 7.809 - 77 K HA 4.200 - 77 K C 177.608 - 77 K CA 56.744 - 77 K CB 33.293 - 77 K N 120.226 - 78 K HN 7.842 - 78 K HA 4.210 - 78 K C 176.666 - 78 K CA 56.512 - 78 K CB 33.379 - 78 K N 120.976 - 79 K HN 8.064 - 79 K HA 4.259 - 79 K C 176.542 - 79 K CA 56.432 - 79 K CB 33.450 - 79 K N 121.726 - 80 G HN 8.194 - 80 G HA2 3.904 - 80 G C 176.923 - 80 G CA 44.535 - 80 G N 109.349 - 81 H HN 8.208 - 81 H HA 4.529 - 81 H C 173.661 - 81 H CA 55.182 - 81 H CB 29.357 - 81 H N 118.350 - 82 H HN 8.460 - 82 H C 174.340 - 82 H CA 55.286 - 82 H CB 29.242 - 82 H N 120.226 - 83 E HN 8.527 - 83 E HA 4.221 - 83 E C 174.264 - 83 E CA 56.815 - 83 E CB 30.285 - 83 E N 122.851 - 84 A HN 8.208 - 84 A HA 4.241 - 84 A C 175.999 - 84 A CA 52.526 - 84 A CB 19.632 - 84 A N 124.352 - 85 E HN 8.081 - 85 E HA 4.210 - 85 E C 177.344 - 85 E CA 56.252 - 85 E CB 30.458 - 85 E N 119.476 - 86 L HN 7.975 - 86 L HA 4.289 - 86 L C 175.969 - 86 L CA 54.878 - 86 L CB 43.090 - 86 L N 123.226 - 87 K HN 8.008 - 87 K HA 4.554 - 87 K C 176.690 - 87 K CA 54.170 - 87 K N 122.851 - 88 P CA 63.292 - 88 P CB 32.291 - 89 L HN 8.041 - 89 L HA 4.214 - 89 L C 176.885 - 89 L CA 55.251 - 89 L CB 43.003 - 89 L N 121.726 - 90 A HN 8.054 - 90 A HA 4.225 - 90 A C 177.263 - 90 A CA 52.513 - 90 A CB 19.509 - 90 A N 124.352 - 91 Q HN 8.083 - 91 Q HA 4.269 - 91 Q C 177.603 - 91 Q CA 55.824 - 91 Q CB 29.846 - 91 Q N 118.726 - 92 S HN 8.069 - 92 S HA 4.324 - 92 S C 176.010 - 92 S CA 58.508 - 92 S CB 63.841 - 92 S N 116.475 - 93 H HN 8.336 - 93 H HA 4.469 - 93 H C 174.531 - 93 H CA 55.156 - 93 H CB 29.068 - 93 H N 120.226 - 94 A HN 8.104 - 94 A HA 4.345 - 94 A C 174.073 - 94 A CA 52.675 - 94 A CB 19.406 - 94 A N 124.727 - 95 T HN 7.957 - 95 T HA 4.273 - 95 T C 177.558 - 95 T CA 61.617 - 95 T CB 69.990 - 95 T N 113.850 - 96 K HN 8.096 - 96 K HA 4.261 - 96 K C 174.323 - 96 K CA 56.218 - 96 K CB 33.569 - 96 K N 123.226 - 97 H HN 8.269 - 97 H HA 4.921 - 97 H C 176.051 - 97 H CA 54.815 - 97 H CB 29.677 - 97 H N 119.476 - 98 K HN 8.249 - 98 K HA 4.325 - 98 K C 174.058 - 98 K CA 56.297 - 98 K CB 33.640 - 98 K N 122.851 - 99 I HN 8.075 - 99 I C 175.867 - 99 I CA 58.540 - 99 I N 123.226 - 100 P CA 62.892 - 100 P CB 32.184 - 101 I HN 8.112 - 101 I HA 3.869 - 101 I C 177.278 - 101 I CA 62.943 - 101 I CB 38.938 - 101 I N 123.226 - 102 K HN 8.277 - 102 K HA 4.117 - 102 K C 176.975 - 102 K CA 58.097 - 102 K CB 32.517 - 102 K N 121.351 - 103 Y HN 7.596 - 103 Y HA 4.390 - 103 Y C 177.885 - 103 Y CA 59.610 - 103 Y CB 38.204 - 103 Y N 118.726 - 104 L HN 7.682 - 104 L HA 3.953 - 104 L C 176.850 - 104 L CA 57.220 - 104 L CB 42.055 - 104 L N 119.476 - 105 E HN 8.195 - 105 E HA 3.962 - 105 E C 179.084 - 105 E CA 58.999 - 105 E CB 29.371 - 105 E N 120.226 - 106 F HN 7.744 - 106 F HA 4.309 - 106 F C 177.636 - 106 F CA 59.911 - 106 F CB 38.880 - 106 F N 119.476 - 107 I HN 7.994 - 107 I HA 3.573 - 107 I C 177.357 - 107 I CA 63.638 - 107 I CB 38.272 - 107 I N 119.101 - 108 S HN 7.925 - 108 S HA 3.982 - 108 S C 176.980 - 108 S CA 61.782 - 108 S CB 62.955 - 108 S N 116.100 - 109 E HN 7.923 - 109 E HA 3.904 - 109 E C 175.598 - 109 E CA 58.685 - 109 E CB 29.068 - 109 E N 120.226 - 110 A HN 7.880 - 110 A HA 3.966 - 110 A C 178.042 - 110 A CA 54.881 - 110 A CB 18.517 - 110 A N 122.476 - 111 I HN 7.889 - 111 I HA 3.601 - 111 I C 179.510 - 111 I CA 64.290 - 111 I CB 38.582 - 111 I N 117.225 - 112 I HN 7.816 - 112 I HA 3.596 - 112 I C 177.330 - 112 I CA 64.181 - 112 I CB 37.950 - 112 I N 119.851 - 113 H HN 7.990 - 113 H HA 4.366 - 113 H C 177.670 - 113 H CA 57.900 - 113 H N 117.600 - 114 V HN 7.874 - 114 V CA 65.405 - 114 V CB 32.381 - 114 V N 120.000 - 115 L HN 8.047 - 115 L HA 4.056 - 115 L C 177.207 - 115 L CA 56.613 - 115 L CB 42.453 - 115 L N 120.601 - 116 H HN 7.978 - 116 H HA 4.576 - 116 H C 178.075 - 116 H CA 55.779 - 116 H CB 28.727 - 116 H N 116.100 - 117 S HN 7.727 - 117 S HA 4.358 - 117 S C 174.706 - 117 S CA 58.888 - 117 S CB 63.867 - 117 S N 114.975 - 118 R HN 7.973 - 118 R HA 4.253 - 118 R C 174.235 - 118 R CA 55.993 - 118 R CB 31.314 - 118 R N 120.976 - 119 H HN 8.234 - 119 H HA 4.923 - 119 H C 175.645 - 119 H CA 53.140 - 119 H N 119.101 - 120 P CA 63.837 - 120 P CB 32.194 - 121 G HN 8.369 - 121 G HA2 3.878 - 121 G C 177.410 - 121 G CA 44.782 - 121 G N 108.974 - 122 D HN 7.856 - 122 D HA 4.557 - 122 D C 173.989 - 122 D CA 54.254 - 122 D CB 41.004 - 122 D N 119.851 - 123 F HN 8.066 - 123 F HA 4.515 - 123 F C 175.923 - 123 F CA 57.560 - 123 F CB 39.436 - 123 F N 120.226 - 124 G HN 8.137 - 124 G HA2 3.909 - 124 G C 176.062 - 124 G CA 44.611 - 124 G N 109.349 - 125 A HN 8.071 - 125 A HA 4.201 - 125 A C 174.075 - 125 A CA 53.412 - 125 A CB 19.408 - 125 A N 123.226 - 126 D HN 8.198 - 126 D HA 4.541 - 126 D C 178.010 - 126 D CA 54.276 - 126 D CB 40.541 - 126 D N 117.975 - 127 A HN 8.046 - 127 A HA 4.113 - 127 A C 176.514 - 127 A CA 53.916 - 127 A CB 19.156 - 127 A N 124.352 - 128 Q HN 8.178 - 128 Q HA 4.054 - 128 Q C 178.513 - 128 Q CA 57.697 - 128 Q CB 29.018 - 128 Q N 117.600 - 129 G HN 8.219 - 129 G HA2 3.898 - 129 G C 177.640 - 129 G CA 45.828 - 129 G N 108.599 - 130 A HN 7.988 - 130 A HA 4.110 - 130 A C 175.514 - 130 A CA 54.336 - 130 A CB 19.258 - 130 A N 123.977 - 131 M HN 8.148 - 131 M HA 4.156 - 131 M C 179.268 - 131 M CA 57.015 - 131 M CB 32.841 - 131 M N 117.975 - 132 N HN 8.132 - 132 N HA 4.463 - 132 N C 177.231 - 132 N CA 55.329 - 132 N CB 38.194 - 132 N N 118.350 - 133 K HN 7.948 - 133 K HA 4.028 - 133 K C 177.392 - 133 K CA 58.598 - 133 K CB 32.511 - 133 K N 120.601 - 134 A HN 7.984 - 134 A HA 3.982 - 134 A C 178.122 - 134 A CA 54.881 - 134 A CB 18.610 - 134 A N 122.101 - 135 L HN 8.034 - 135 L HA 4.080 - 135 L C 179.135 - 135 L CA 57.310 - 135 L N 117.975 - 136 E HN 7.850 - 136 E C 178.658 - 136 E N 119.476 - 137 L HN 7.828 - 137 L C 178.395 - 137 L CA 57.223 - 137 L CB 42.210 - 137 L N 119.851 - 138 F HN 8.069 - 138 F C 178.594 - 138 F CA 59.610 - 138 F CB 39.331 - 138 F N 119.101 - 139 R HN 8.142 - 139 R HA 3.832 - 139 R C 176.748 - 139 R CA 59.149 - 139 R CB 30.939 - 139 R N 119.101 - 140 K HN 7.958 - 140 K HA 4.054 - 140 K C 177.930 - 140 K CA 58.097 - 140 K CB 32.892 - 140 K N 119.476 - 141 D HN 8.092 - 141 D HA 4.210 - 141 D C 178.004 - 141 D CA 55.857 - 141 D CB 40.394 - 141 D N 119.851 - 142 I HN 7.908 - 142 I HA 3.791 - 142 I C 177.629 - 142 I CA 62.935 - 142 I CB 38.032 - 142 I N 119.101 - 143 A HN 7.838 - 143 A HA 4.005 - 143 A C 176.969 - 143 A CA 54.405 - 143 A CB 18.805 - 143 A N 122.851 - 144 A HN 7.672 - 144 A HA 4.111 - 144 A C 179.157 - 144 A CA 53.958 - 144 A CB 18.980 - 144 A N 119.476 - 145 K HN 7.732 - 145 K HA 4.107 - 145 K C 179.209 - 145 K CA 57.260 - 145 K CB 32.779 - 145 K N 117.975 - 146 Y HN 7.904 - 146 Y HA 4.357 - 146 Y C 177.443 - 146 Y CA 58.991 - 146 Y CB 38.115 - 146 Y N 118.726 - 147 K HN 7.789 - 147 K HA 4.109 - 147 K C 176.867 - 147 K CA 57.890 - 147 K N 120.226 - 148 E HN 8.081 - 148 E C 177.817 - 148 E CA 57.335 - 148 E CB 29.755 - 148 E N 119.476 - 149 L HN 7.787 - 149 L HA 4.208 - 149 L C 176.876 - 149 L CA 55.292 - 149 L CB 43.126 - 149 L N 119.476 - 150 G HN 7.910 - 150 G HA2 3.878 - 150 G C 177.425 - 150 G CA 44.858 - 150 G N 107.473 - 151 Y HN 7.743 - 151 Y HA 4.460 - 151 Y C 173.938 - 151 Y CA 57.763 - 151 Y CB 38.803 - 151 Y N 119.851 - -S2 -2 0.77670664308 L -3 0.785207746719 S -4 0.805174090317 E -5 0.813803714759 G -6 0.824129011954 E -7 0.827709681886 W -8 0.84305516713 Q -9 0.849249043356 L -10 0.865432669893 V -11 0.865213869797 L -12 0.869678046628 H -13 0.851995165955 V -14 0.840044598096 W -15 0.823898080444 A -16 0.815942089795 K -17 0.803459470013 V -18 0.804009594935 E -19 0.801063798391 A -20 0.803784853387 D -21 0.782878916116 V -22 0.749883996963 A -23 0.692211239108 G -24 0.629307247315 H -25 0.640300413621 G -26 0.692691694619 Q -27 0.790584095889 D -28 0.822092222258 I -29 0.837823804023 L -30 0.844529570176 I -31 0.838721070471 R -32 0.812794286039 L -33 0.786887728627 F -39 0.803668278565 T -40 0.777511881342 L -41 0.735199800404 E -42 0.667575623035 K -43 0.625723076854 F -45 0.6123120094 R -46 0.62492516597 F -47 0.648338409543 K -48 0.655889675027 H -49 0.657828385778 L -50 0.638504754795 K -51 0.655148695575 T -52 0.686580724418 E -53 0.730186444011 A -54 0.74871310391 E -55 0.736312891693 M -56 0.741877322252 K -58 0.783568100558 S -59 0.777653218055 E -60 0.778590528977 D -61 0.740324586455 L -62 0.730659907343 K -63 0.689390402837 K -64 0.682377095539 H -65 0.662090666852 G -66 0.67937715104 V -67 0.685850451777 T -68 0.717820308285 V -69 0.741324585191 L -70 0.763084938637 T -71 0.761863293667 A -72 0.756361867516 L -73 0.768738298973 G -74 0.764432860799 A -75 0.7316649135 I -76 0.638928778271 L -77 0.549668556737 K -78 0.524990883154 K -79 0.546093316074 K -80 0.588525634619 G -81 0.573666387211 H -82 0.564525566473 H -83 0.577086730758 E -84 0.585128549633 A -85 0.603680428444 E -86 0.60799138793 L -87 0.629277841315 K -88 0.565810489225 P -89 0.503853532091 L -90 0.47964246357 A -91 0.513297941908 Q -92 0.586339760584 S -93 0.65007106092 H -94 0.711605392231 A -95 0.725055730622 T -96 0.707643882867 K -97 0.692088391041 H -98 0.685902544133 K -99 0.706656999512 I -100 0.718326749854 P -101 0.743700849306 I -102 0.760882355014 K -103 0.799130988016 Y -104 0.826661117637 L -105 0.853594496913 E -106 0.861753738481 F -107 0.868110259125 I -108 0.865111990773 S -109 0.860488675504 E -110 0.861538114642 A -111 0.875547093658 I -112 0.886141477509 I -113 0.881090197734 H -114 0.853579296963 V -115 0.800797119913 L -116 0.754197608878 H -117 0.704806014953 S -118 0.702823778527 R -119 0.718402491005 H -120 0.754291855777 P -121 0.753928364951 G -122 0.726642665961 D -123 0.704815114476 F -124 0.722496967254 G -125 0.758079713363 A -126 0.793495846677 D -127 0.790006604627 A -128 0.79323897575 Q -129 0.798498092036 G -130 0.817570244979 A -131 0.825915669859 M -132 0.826859275752 N -133 0.817859011582 K -134 0.818131974954 A -135 0.823028998386 L -136 0.837263830031 E -137 0.844031772636 L -138 0.845922331587 F -139 0.849311221275 R -140 0.849315852024 K -141 0.85468408494 D -142 0.835904464099 I -143 0.820503778357 A -144 0.797785824603 A -145 0.781787087661 K -146 0.759539591266 Y -147 0.731145432694 K -148 0.721256194128 E -149 0.715439639602 L -150 0.712547022125 G -151 0.705270682083 Y - -pH -5.00 diff --git a/train_model/shifts/4573.tab b/train_model/shifts/4573.tab deleted file mode 100644 index c4c7777..0000000 --- a/train_model/shifts/4573.tab +++ /dev/null @@ -1,534 +0,0 @@ -REMARK 47 N HN 7.790 30.963 18.223 -REMARK 47 N CA 51.670 30.963 18.223 -REMARK 47 N CB 39.370 30.963 18.223 -REMARK 47 N N 116.200 30.963 18.223 -REMARK 48 V HN 8.510 30.443 18.223 -REMARK 48 V CA 64.270 30.443 18.223 -REMARK 48 V CB 31.470 30.443 18.223 -REMARK 48 V N 123.900 30.443 18.223 -REMARK 49 I HN 7.760 31.767 18.223 -REMARK 49 I CA 62.770 31.767 18.223 -REMARK 49 I CB 37.270 31.767 18.223 -REMARK 49 I N 118.700 31.767 18.223 -REMARK 53 H HN 8.490 30.403 18.223 -REMARK 53 H CA 56.270 30.403 18.223 -REMARK 53 H CB 30.570 30.403 18.223 -REMARK 53 H N 126.600 30.403 18.223 -REMARK 68 K HN 7.940 29.543 18.223 -REMARK 68 K CA 57.070 29.543 18.223 -REMARK 68 K CB 32.170 29.543 18.223 -REMARK 68 K N 120.100 29.543 18.223 -REMARK 121 K HN 7.690 41.450 18.223 -REMARK 121 K CA 57.470 41.450 18.223 -REMARK 121 K CB 33.470 41.450 18.223 -REMARK 121 K N 128.600 41.450 18.223 - -DATA SEQUENCE MQDTIFLKGM RFYGYHGALS AENEIGQIFK VDVTLKVDLS EAGRTDNVID -DATA SEQUENCE TVHYGEVFEE VKSIMEGKAV NLLEHLAERI ANRINSQYNR VMETKVRITK -DATA SEQUENCE ENPPIPGHYD GVGIEIVREN K - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 D HN 7.540 - 3 D CA 55.020 - 3 D CB 41.380 - 3 D N 125.000 - 4 T HN 9.290 - 4 T CA 59.600 - 4 T N 109.800 - 5 I HN 8.780 - 5 I CA 60.140 - 5 I N 118.700 - 6 F CA 55.020 - 7 L HN 8.850 - 7 L CA 57.090 - 7 L CB 44.130 - 7 L N 119.500 - 8 K HN 9.300 - 8 K CA 54.760 - 8 K CB 35.380 - 8 K N 124.000 - 9 G HN 9.910 - 9 G CA 46.470 - 9 G N 115.600 - 10 M HN 8.780 - 10 M CA 56.260 - 10 M CB 35.540 - 10 M N 118.400 - 11 R HN 8.370 - 11 R CA 54.760 - 11 R CB 33.480 - 11 R N 122.300 - 12 F HN 8.700 - 12 F CA 55.620 - 12 F CB 43.180 - 12 F N 119.000 - 13 Y HN 9.770 - 13 Y CA 58.420 - 13 Y CB 37.780 - 13 Y N 129.100 - 14 G HN 8.330 - 14 G CA 43.370 - 14 G N 114.400 - 15 Y HN 7.570 - 15 Y CA 58.620 - 15 Y N 113.500 - 16 H HN 6.280 - 16 H CA 55.120 - 16 H CB 31.380 - 16 H N 117.600 - 17 G HN 9.190 - 17 G CA 44.870 - 17 G N 110.500 - 18 A HN 8.020 - 18 A CA 52.150 - 18 A CB 19.470 - 18 A N 122.100 - 19 L HN 7.640 - 19 L CA 53.390 - 19 L CB 42.830 - 19 L N 118.800 - 20 S HN 8.900 - 20 S CA 61.420 - 20 S N 121.800 - 21 A HN 8.810 - 21 A CA 55.450 - 21 A CB 20.170 - 21 A N 122.900 - 22 E HN 7.000 - 22 E CA 59.360 - 22 E CB 31.340 - 22 E N 115.000 - 23 N HN 7.540 - 23 N CA 54.720 - 23 N CB 38.980 - 23 N N 118.200 - 24 E HN 7.600 - 24 E CA 58.460 - 24 E N 117.000 - 25 I HN 8.170 - 25 I CA 62.740 - 25 I N 122.400 - 26 G HN 7.850 - 26 G CA 45.570 - 26 G N 111.900 - 27 Q HN 7.630 - 27 Q CA 55.060 - 27 Q CB 31.440 - 27 Q N 111.800 - 28 I HN 8.340 - 28 I CA 57.740 - 28 I CB 36.250 - 28 I N 117.900 - 29 F HN 9.260 - 29 F CA 56.720 - 29 F CB 42.980 - 29 F N 126.900 - 30 K CA 54.560 - 31 V HN 10.250 - 31 V CA 60.810 - 31 V N 127.600 - 32 D HN 9.410 - 32 D CA 52.620 - 32 D CB 44.180 - 32 D N 126.400 - 33 V HN 9.060 - 33 V CA 61.010 - 33 V CB 35.870 - 33 V N 122.700 - 34 T HN 8.940 - 34 T CA 62.300 - 34 T CB 70.280 - 34 T N 123.700 - 35 L HN 10.010 - 35 L CA 52.690 - 35 L CB 43.330 - 35 L N 129.300 - 36 K HN 8.490 - 36 K CA 56.260 - 36 K N 125.100 - 37 V HN 7.740 - 37 V CA 60.510 - 37 V CB 37.370 - 37 V N 127.800 - 38 D HN 8.790 - 38 D CA 54.720 - 38 D CB 40.280 - 38 D N 122.800 - 39 L HN 8.930 - 39 L CA 54.790 - 39 L CB 40.530 - 39 L N 131.600 - 40 S HN 8.560 - 40 S CA 61.820 - 40 S CB 67.680 - 40 S N 117.000 - 41 E HN 7.780 - 41 E CA 59.860 - 41 E CB 28.840 - 41 E N 124.600 - 42 A HN 8.620 - 42 A CA 54.050 - 42 A CB 18.970 - 42 A N 122.600 - 43 G HN 8.410 - 43 G CA 45.770 - 43 G N 103.400 - 44 R HN 7.760 - 44 R CA 58.160 - 44 R N 122.600 - 45 T HN 8.850 - 45 T CA 63.400 - 45 T CB 70.080 - 45 T N 110.800 - 46 D HN 8.800 - 46 D CA 56.220 - 46 D CB 41.780 - 46 D N 121.900 - 50 D HN 7.840 - 50 D CA 54.920 - 50 D CB 41.380 - 50 D N 119.400 - 51 T HN 7.110 - 51 T CA 58.300 - 51 T N 114.800 - 52 V HN 7.950 - 52 V CA 61.110 - 52 V CB 33.470 - 52 V N 122.700 - 54 Y HN 6.740 - 54 Y CA 59.020 - 54 Y N 123.800 - 55 G HN 8.840 - 55 G CA 46.470 - 55 G N 107.100 - 56 E HN 7.710 - 56 E CA 58.860 - 56 E N 122.800 - 57 V HN 7.220 - 57 V CA 66.910 - 57 V N 119.300 - 58 F HN 8.330 - 58 F CA 62.620 - 58 F CB 38.780 - 58 F N 119.600 - 59 E HN 7.780 - 59 E CA 59.160 - 59 E CB 29.140 - 59 E N 117.000 - 60 E HN 7.650 - 60 E CA 58.360 - 60 E CB 28.840 - 60 E N 118.800 - 61 V CA 66.810 - 62 K HN 8.510 - 62 K CA 59.460 - 62 K CB 32.480 - 62 K N 121.700 - 63 S HN 7.700 - 63 S CA 60.920 - 63 S CB 62.480 - 63 S N 111.100 - 64 I HN 6.660 - 64 I CA 63.940 - 64 I CB 38.950 - 64 I N 119.800 - 65 M HN 8.190 - 65 M CA 55.360 - 65 M N 117.000 - 66 E HN 8.420 - 66 E CA 56.160 - 66 E CB 28.740 - 66 E N 116.700 - 67 G HN 6.830 - 67 G CA 43.470 - 67 G N 108.500 - 69 A HN 8.050 - 69 A CA 52.450 - 69 A CB 19.170 - 69 A N 126.000 - 70 V HN 10.160 - 70 V CA 59.010 - 70 V CB 32.670 - 70 V N 122.300 - 71 N HN 11.210 - 71 N CA 56.620 - 71 N N 121.100 - 72 L HN 10.320 - 72 L CA 54.090 - 72 L CB 46.830 - 72 L N 119.200 - 73 L HN 8.220 - 73 L CA 57.590 - 73 L CB 43.030 - 73 L N 121.200 - 74 E HN 12.170 - 74 E CA 60.960 - 74 E N 120.500 - 75 H HN 6.820 - 75 H CA 57.920 - 75 H N 117.500 - 76 L HN 8.500 - 76 L CA 56.290 - 76 L N 123.900 - 77 A HN 8.540 - 77 A CA 55.450 - 77 A N 119.200 - 78 E HN 7.970 - 78 E CA 58.860 - 78 E CB 30.140 - 78 E N 120.700 - 79 R HN 7.660 - 79 R CA 58.960 - 79 R CB 30.380 - 79 R N 117.700 - 80 I CA 60.140 - 80 I CB 43.150 - 81 A HN 8.670 - 81 A CA 55.250 - 81 A N 122.400 - 82 N HN 8.290 - 82 N CA 56.020 - 82 N CB 38.780 - 82 N N 114.000 - 83 R HN 7.980 - 83 R CA 57.860 - 83 R CB 30.780 - 83 R N 121.400 - 84 I HN 8.060 - 84 I CA 65.240 - 84 I N 118.700 - 85 N HN 8.260 - 85 N CA 55.020 - 85 N CB 36.380 - 85 N N 117.300 - 86 S HN 7.750 - 86 S CA 60.820 - 86 S CB 63.280 - 86 S N 111.100 - 87 Q HN 7.430 - 87 Q CA 56.460 - 87 Q CB 30.840 - 87 Q N 119.300 - 88 Y HN 7.600 - 88 Y CA 56.320 - 88 Y CB 38.680 - 88 Y N 118.800 - 89 N HN 8.370 - 89 N CA 55.420 - 89 N CB 37.880 - 89 N N 122.100 - 90 R HN 8.160 - 90 R CA 56.860 - 90 R CB 30.680 - 90 R N 115.600 - 91 V HN 7.540 - 91 V CA 63.310 - 91 V CB 31.470 - 91 V N 120.600 - 92 M HN 9.300 - 92 M CA 57.060 - 92 M CB 33.740 - 92 M N 126.100 - 93 E HN 7.370 - 93 E CA 56.060 - 93 E CB 33.840 - 93 E N 119.000 - 94 T HN 8.410 - 94 T CA 63.300 - 94 T CB 69.680 - 94 T N 124.200 - 95 K HN 9.010 - 95 K CA 54.260 - 95 K CB 34.680 - 95 K N 130.000 - 96 V HN 9.120 - 96 V CA 61.010 - 96 V N 125.400 - 97 R HN 9.190 - 97 R CA 54.160 - 97 R N 130.300 - 98 I HN 8.630 - 98 I CA 60.840 - 98 I N 126.100 - 99 T HN 9.370 - 99 T CA 61.700 - 99 T CB 70.880 - 99 T N 121.500 - 100 K HN 9.180 - 100 K CA 55.460 - 100 K CB 34.280 - 100 K N 125.100 - 101 E HN 8.820 - 101 E CA 57.560 - 101 E CB 30.540 - 101 E N 124.200 - 102 N HN 9.150 - 102 N CA 51.620 - 102 N N 118.200 - 104 P CA 62.160 - 105 I HN 7.720 - 105 I CA 57.840 - 105 I CB 41.050 - 105 I N 123.000 - 106 P CA 60.860 - 106 P CB 30.580 - 107 G HN 6.560 - 107 G CA 43.770 - 107 G N 113.700 - 108 H HN 8.620 - 108 H CA 54.720 - 108 H CB 30.780 - 108 H N 119.600 - 109 Y HN 7.490 - 109 Y CA 54.720 - 109 Y CB 37.780 - 109 Y N 120.100 - 110 D HN 8.380 - 110 D CA 55.620 - 110 D CB 41.280 - 110 D N 118.800 - 111 G HN 7.540 - 111 G CA 45.270 - 111 G N 103.400 - 112 V HN 7.900 - 112 V CA 58.110 - 112 V CB 34.670 - 112 V N 114.000 - 113 G HN 7.560 - 113 G CA 45.770 - 113 G N 108.600 - 116 I CA 58.740 - 116 I CB 41.950 - 117 V HN 7.070 - 117 V CA 62.210 - 117 V CB 34.270 - 117 V N 119.300 - 118 R HN 8.900 - 118 R CA 51.960 - 118 R CB 30.880 - 118 R N 127.900 - 119 E HN 9.280 - 119 E CA 57.060 - 119 E CB 30.740 - 119 E N 128.600 - 120 N HN 8.040 - 120 N CA 51.820 - 120 N CB 37.480 - 120 N N 123.800 - -S2 -3 0.902711232072 D -4 0.905354999154 T -5 0.902963508793 I -6 0.89959983765 F -7 0.893029026905 L -8 0.888579677552 K -9 0.870966276406 G -10 0.859510471231 M -11 0.85367668844 R -12 0.861970660688 F -13 0.84977635639 Y -14 0.847565168012 G -15 0.830512149987 Y -16 0.821544995617 H -17 0.795026867151 G -18 0.800420693655 A -19 0.82854712016 L -20 0.876636555855 S -21 0.896977097603 A -22 0.897538372033 E -23 0.861661047244 N -24 0.821728661927 E -25 0.793456923361 I -26 0.814345098761 G -27 0.855182978201 Q -28 0.899863657295 I -29 0.917319884432 F -30 0.927356266953 K -31 0.927631802743 V -32 0.90796626273 D -33 0.895379005279 V -34 0.871626522084 T -35 0.881876020429 L -36 0.877087832727 K -37 0.891446211177 V -38 0.884845080456 D -39 0.895419908887 L -40 0.896867238883 S -41 0.873797223694 E -42 0.802417538477 A -43 0.751715402123 G -44 0.76281454281 R -45 0.823783339566 T -46 0.893035288857 D -50 0.914892270254 D -51 0.905763077043 T -52 0.874612997939 V -54 0.841756365135 Y -55 0.862999532794 G -56 0.894012550007 E -57 0.918857554705 V -58 0.92414032882 F -59 0.918559844456 E -60 0.909054417903 E -61 0.90644092935 V -62 0.899746934241 K -63 0.884730834544 S -64 0.841162080331 I -65 0.802798768583 M -66 0.782705284913 E -67 0.77918034083 G -69 0.840013651828 A -70 0.899824661622 V -71 0.928258014057 N -72 0.935054042635 L -73 0.929679234143 L -74 0.926883639848 E -75 0.899786314423 H -76 0.86736302738 L -77 0.854949531422 A -78 0.864121952257 E -79 0.88635742182 R -80 0.892785264016 I -81 0.882630381939 A -82 0.871225902411 N -83 0.862739528575 R -84 0.876465245134 I -85 0.875810568771 N -86 0.866265953303 S -87 0.844149918577 Q -88 0.823341109299 Y -89 0.783024390093 N -90 0.742960972634 R -91 0.742093079082 V -92 0.776431922675 M -93 0.832004207633 E -94 0.85867400958 T -95 0.878163100058 K -96 0.875207970446 V -97 0.859337895654 R -98 0.818686261062 I -99 0.801157323597 T -100 0.789154302051 K -101 0.791516692184 E -102 0.789605115946 N -104 0.840775784088 P -105 0.876360630734 I -106 0.890789622752 P -107 0.89104230622 G -108 0.886847851324 H -109 0.891218296366 Y -110 0.897997995821 D -111 0.897383787053 G -112 0.900167199299 V -113 0.890148191847 G -116 0.908794219817 I -117 0.89836881553 V -118 0.891958490465 R -119 0.86885637091 E -120 0.862708660442 N - -pH -6.50 diff --git a/train_model/shifts/4636.tab b/train_model/shifts/4636.tab deleted file mode 100644 index 83d4438..0000000 --- a/train_model/shifts/4636.tab +++ /dev/null @@ -1,1047 +0,0 @@ -REMARK 23 L N 124.400 62.113 37.012 -REMARK 23 L HN 8.370 62.113 37.012 -REMARK 23 L CA 53.450 62.113 37.012 -REMARK 23 L HA 4.650 62.113 37.012 -REMARK 23 L CB 43.830 62.113 37.012 -REMARK 23 L CG 27.100 62.113 37.012 -REMARK 24 D N 127.300 65.337 37.012 -REMARK 24 D HN 8.770 65.337 37.012 -REMARK 24 D CA 56.260 65.337 37.012 -REMARK 24 D HA 4.240 65.337 37.012 -REMARK 24 D CB 40.160 65.337 37.012 -REMARK 25 K N 115.300 66.677 37.012 -REMARK 25 K HN 7.600 66.677 37.012 -REMARK 25 K CA 56.560 66.677 37.012 -REMARK 25 K HA 4.140 66.677 37.012 -REMARK 25 K CB 32.660 66.677 37.012 -REMARK 25 K CG 24.700 66.677 37.012 -REMARK 26 V N 120.500 64.187 37.012 -REMARK 26 V HN 7.720 64.187 37.012 -REMARK 26 V CA 61.760 64.187 37.012 -REMARK 26 V HA 4.190 64.187 37.012 -REMARK 26 V CB 33.060 64.187 37.012 -REMARK 27 V N 128.400 59.327 37.012 -REMARK 27 V HN 8.730 59.327 37.012 -REMARK 27 V CA 65.160 59.327 37.012 -REMARK 27 V HA 3.940 59.327 37.012 -REMARK 27 V CB 27.960 59.327 37.012 -REMARK 160 R N 119.800 59.760 37.012 -REMARK 160 R HN 7.880 59.760 37.012 -REMARK 160 R CA 58.300 59.760 37.012 -REMARK 160 R HA 4.150 59.760 37.012 -REMARK 160 R CB 30.240 59.760 37.012 -REMARK 160 R CG 27.440 59.760 37.012 -REMARK 161 N N 117.500 63.997 37.012 -REMARK 161 N HN 8.010 63.997 37.012 -REMARK 161 N CA 54.060 63.997 37.012 -REMARK 161 N HA 4.720 63.997 37.012 -REMARK 161 N CB 38.740 63.997 37.012 -REMARK 162 L N 121.700 67.173 37.012 -REMARK 162 L HN 7.830 67.173 37.012 -REMARK 162 L CA 55.970 67.173 37.012 -REMARK 162 L HA 4.300 67.173 37.012 -REMARK 162 L CB 42.210 67.173 37.012 -REMARK 162 L CG 26.600 67.173 37.012 -REMARK 163 K N 121.000 69.247 37.012 -REMARK 163 K HN 8.150 69.247 37.012 -REMARK 163 K CA 56.660 69.247 37.012 -REMARK 163 K HA 4.320 69.247 37.012 -REMARK 163 K CB 32.530 69.247 37.012 -REMARK 163 K CG 24.660 69.247 37.012 -REMARK 164 C N 119.400 70.767 37.012 -REMARK 164 C HN 8.230 70.767 37.012 -REMARK 164 C CA 58.690 70.767 37.012 -REMARK 164 C HA 4.540 70.767 37.012 -REMARK 164 C CB 28.010 70.767 37.012 -REMARK 165 G N 111.600 71.487 37.012 -REMARK 165 G HN 8.420 71.487 37.012 -REMARK 165 G CA 45.360 71.487 37.012 -REMARK 165 G HA2 4.060 71.487 37.012 - -DATA SEQUENCE MAAGQNGHEE WVGSAYLFVE SSLDKVVLSD AYAHPQQKVA VYRALQAALA -DATA SEQUENCE ESGGSPDVLQ MLKIHRSDPQ LIVQLRFCGR QPCGRFLRAY REGALRAALQ -DATA SEQUENCE RSLAAALAQH SVPLQLELRA GAERLDALLA DEERCLSCIL AQQPDRLRDE -DATA SEQUENCE ELAELEDALR NLKCGSGAR -DATA SEQUENCE ELAELEDALR NLKCGSGAR - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 A N 118.000 - 3 A HN 7.830 - 3 A CA 52.560 - 3 A HA 4.100 - 3 A CB 19.270 - 4 G N 109.300 - 4 G HN 8.500 - 4 G CA 45.360 - 4 G HA2 3.990 - 5 Q N 120.200 - 5 Q HN 8.280 - 5 Q CA 55.760 - 5 Q HA 4.380 - 5 Q CB 29.360 - 5 Q CG 33.860 - 6 N N 120.200 - 6 N HN 8.640 - 6 N CA 53.260 - 6 N HA 4.590 - 6 N CB 38.760 - 7 G N 109.600 - 7 G HN 8.430 - 7 G CA 45.360 - 7 G HA2 3.950 - 8 H N 119.000 - 8 H HN 8.410 - 8 H CA 55.790 - 8 H HA 4.680 - 8 H CB 29.860 - 9 E N 122.800 - 9 E HN 8.540 - 9 E CA 56.560 - 9 E HA 4.300 - 9 E CB 30.060 - 10 E N 123.300 - 10 E HN 8.480 - 10 E CA 56.360 - 10 E HA 4.300 - 10 E CB 30.460 - 12 V CA 60.360 - 12 V HA 5.220 - 12 V CB 35.310 - 13 G N 110.000 - 13 G HN 8.330 - 13 G CA 44.960 - 13 G HA2 4.570 - 13 G HA3 3.590 - 14 S CA 56.860 - 14 S HA 5.530 - 14 S CB 66.160 - 15 A N 119.300 - 15 A HN 8.080 - 15 A CA 50.960 - 15 A HA 4.940 - 15 A CB 23.460 - 16 Y N 117.800 - 16 Y HN 9.530 - 16 Y CA 56.660 - 16 Y HA 5.250 - 16 Y CB 41.560 - 17 L N 125.900 - 17 L HN 9.440 - 17 L CA 52.960 - 17 L HA 5.440 - 17 L CB 45.260 - 17 L CG 24.760 - 18 F N 130.400 - 18 F HN 10.060 - 18 F CA 56.760 - 18 F HA 5.070 - 18 F CB 39.860 - 19 V N 120.500 - 19 V HN 9.150 - 19 V CA 61.140 - 19 V HA 4.690 - 19 V CB 34.530 - 20 E N 125.500 - 20 E HN 8.360 - 20 E CA 54.780 - 20 E HA 4.690 - 20 E CB 34.510 - 20 E CG 36.060 - 21 S N 118.400 - 21 S HN 8.590 - 21 S CA 56.590 - 21 S HA 5.130 - 21 S CB 64.100 - 22 S N 123.910 - 22 S HN 8.830 - 22 S CA 58.080 - 22 S HA 4.670 - 22 S CB 63.160 - 28 L N 119.300 - 28 L HN 8.700 - 28 L CA 58.660 - 28 L HA 3.980 - 28 L CB 41.660 - 29 S N 109.900 - 29 S HN 7.330 - 29 S CA 61.860 - 29 S HA 3.910 - 29 S CB 60.860 - 30 D N 122.600 - 30 D HN 6.860 - 30 D CA 56.840 - 30 D HA 4.560 - 30 D CB 40.060 - 31 A N 123.800 - 31 A HN 7.760 - 31 A CA 54.730 - 31 A HA 4.310 - 31 A CB 18.100 - 32 Y N 114.000 - 32 Y HN 7.780 - 32 Y CA 59.740 - 32 Y HA 4.050 - 32 Y CB 40.660 - 33 A N 117.200 - 33 A HN 7.220 - 33 A CA 51.960 - 33 A HA 4.160 - 33 A CB 19.230 - 34 H N 123.400 - 34 H HN 7.580 - 34 H CA 54.640 - 34 H HA 4.730 - 34 H CB 31.500 - 35 P CA 65.630 - 35 P HA 4.120 - 35 P CB 32.150 - 35 P CG 27.860 - 36 Q N 116.400 - 36 Q HN 9.320 - 36 Q CA 57.760 - 36 Q HA 4.530 - 36 Q CB 29.440 - 36 Q CG 34.760 - 37 Q N 121.100 - 37 Q HN 8.580 - 37 Q CA 58.060 - 37 Q HA 4.330 - 37 Q CB 29.220 - 37 Q CG 34.560 - 38 K N 120.830 - 38 K HN 8.380 - 38 K CA 60.810 - 38 K HA 3.770 - 38 K CB 32.440 - 38 K CG 23.730 - 39 V N 117.100 - 39 V HN 7.340 - 39 V CA 65.860 - 39 V HA 3.680 - 39 V CB 31.690 - 40 A N 122.820 - 40 A HN 7.270 - 40 A CA 54.910 - 40 A HA 4.180 - 40 A CB 18.270 - 41 V N 119.400 - 41 V HN 8.660 - 41 V CA 66.960 - 41 V HA 3.400 - 41 V CB 31.420 - 42 Y N 121.500 - 42 Y HN 8.610 - 42 Y CA 62.860 - 42 Y HA 3.950 - 42 Y CB 39.100 - 43 R N 118.200 - 43 R HN 8.760 - 43 R CA 59.060 - 43 R HA 3.910 - 43 R CB 30.090 - 43 R CG 27.760 - 44 A N 122.960 - 44 A HN 8.080 - 44 A CA 54.830 - 44 A HA 4.170 - 44 A CB 18.350 - 45 L N 121.000 - 45 L HN 8.280 - 45 L CA 58.240 - 45 L HA 3.800 - 45 L CB 41.780 - 45 L CG 26.760 - 46 Q N 117.800 - 46 Q HN 8.220 - 46 Q CA 59.420 - 46 Q HA 3.760 - 46 Q CB 29.290 - 46 Q CG 34.310 - 47 A N 121.700 - 47 A HN 8.440 - 47 A CA 54.860 - 47 A HA 4.150 - 47 A CB 18.210 - 48 A N 120.900 - 48 A HN 7.900 - 48 A CA 54.770 - 48 A HA 4.140 - 48 A CB 18.440 - 49 L N 119.000 - 49 L HN 8.330 - 49 L CA 58.260 - 49 L HA 3.920 - 49 L CB 40.680 - 49 L CG 27.730 - 50 A N 121.700 - 50 A HN 7.980 - 50 A CA 54.110 - 50 A HA 4.410 - 50 A CB 17.680 - 51 E N 118.500 - 51 E HN 8.000 - 51 E CA 58.540 - 51 E HA 4.120 - 51 E CB 30.010 - 51 E CG 36.210 - 52 S N 111.300 - 52 S HN 7.570 - 52 S CA 58.630 - 52 S HA 4.550 - 52 S CB 64.650 - 53 G N 108.200 - 53 G HN 8.010 - 53 G CA 45.800 - 53 G HA2 4.000 - 53 G HA3 4.100 - 54 G N 110.200 - 54 G HN 8.180 - 54 G CA 45.750 - 54 G HA2 4.080 - 54 G HA3 3.820 - 55 S N 117.500 - 55 S HN 7.970 - 55 S CA 57.060 - 55 S HA 4.680 - 55 S CB 62.260 - 56 P CA 64.760 - 56 P HA 4.840 - 56 P CB 31.660 - 56 P CG 27.860 - 57 D N 114.900 - 57 D HN 8.580 - 57 D CA 55.490 - 57 D HA 4.440 - 57 D CB 39.790 - 58 V N 111.600 - 58 V HN 7.800 - 58 V CA 60.870 - 58 V HA 4.760 - 58 V CB 33.240 - 59 L N 126.700 - 59 L HN 7.970 - 59 L CA 54.560 - 59 L HA 4.990 - 59 L CB 43.350 - 59 L CG 27.760 - 60 Q N 122.900 - 60 Q HN 8.510 - 60 Q CA 54.180 - 60 Q HA 4.720 - 60 Q CB 31.770 - 61 M N 122.400 - 61 M HN 8.730 - 61 M CA 55.400 - 61 M HA 4.480 - 61 M CB 34.770 - 61 M CG 31.960 - 62 L N 123.400 - 62 L HN 8.860 - 62 L CA 55.460 - 62 L HA 4.310 - 62 L CB 43.660 - 62 L CG 26.760 - 63 K N 114.600 - 63 K HN 7.070 - 63 K CA 55.860 - 63 K HA 4.420 - 63 K CB 36.170 - 63 K CG 24.760 - 64 I N 124.600 - 64 I HN 8.780 - 64 I CA 61.120 - 64 I HA 4.660 - 64 I CB 39.350 - 65 H N 126.700 - 65 H HN 9.420 - 65 H CA 53.920 - 65 H HA 4.900 - 65 H CB 33.360 - 66 R N 123.700 - 66 R HN 8.810 - 66 R CA 56.030 - 66 R HA 4.320 - 66 R CB 31.360 - 66 R CG 27.860 - 67 S N 121.200 - 67 S HN 8.180 - 67 S CA 55.840 - 67 S HA 4.570 - 67 S CB 62.250 - 68 D N 123.500 - 68 D HN 8.630 - 68 D CA 53.510 - 68 D HA 4.570 - 68 D CB 40.760 - 69 P CA 65.060 - 69 P HA 5.130 - 69 P CB 34.250 - 69 P CG 24.860 - 70 Q N 127.200 - 70 Q HN 8.980 - 70 Q CA 55.860 - 70 Q HA 4.810 - 70 Q CB 31.010 - 70 Q CG 34.700 - 71 L N 117.600 - 71 L HN 8.550 - 71 L CA 53.300 - 71 L HA 4.840 - 71 L CB 44.440 - 71 L CG 26.660 - 72 I N 121.700 - 72 I HN 8.720 - 72 I CA 60.550 - 72 I HA 4.390 - 72 I CB 39.180 - 73 V N 129.600 - 73 V HN 9.670 - 73 V CA 60.450 - 73 V HA 4.630 - 73 V CB 33.670 - 74 Q N 128.800 - 74 Q HN 8.960 - 74 Q CA 55.190 - 74 Q HA 4.630 - 74 Q CB 29.520 - 74 Q CG 33.660 - 75 L N 128.800 - 75 L HN 8.960 - 75 L CA 52.960 - 75 L HA 4.900 - 75 L CB 44.360 - 75 L CG 26.760 - 76 R CA 54.130 - 76 R HA 4.820 - 76 R CB 33.690 - 77 F CA 56.260 - 77 F HA 5.150 - 77 F CB 42.560 - 78 C N 122.800 - 78 C HN 8.970 - 78 C CA 57.860 - 78 C HA 5.100 - 78 C CB 27.360 - 79 G N 114.500 - 79 G HN 8.340 - 79 G CA 45.360 - 79 G HA2 3.930 - 79 G HA3 4.430 - 80 R N 118.800 - 80 R HN 8.260 - 80 R CA 55.660 - 80 R HA 4.260 - 80 R CB 29.960 - 81 Q N 118.200 - 81 Q HN 8.910 - 81 Q CA 60.460 - 81 Q HA 4.200 - 81 Q CB 25.560 - 81 Q CG 34.360 - 82 P CA 65.630 - 82 P HA 4.320 - 82 P CB 30.790 - 82 P CG 28.260 - 83 C N 119.500 - 83 C HN 7.170 - 83 C CA 63.010 - 83 C HA 3.790 - 83 C CB 26.660 - 84 G N 107.500 - 84 G HN 8.430 - 84 G CA 47.220 - 84 G HA2 3.600 - 84 G HA3 3.990 - 85 R N 122.300 - 85 R HN 8.120 - 85 R CA 59.830 - 85 R HA 4.070 - 85 R CB 29.940 - 85 R CG 28.150 - 86 F N 122.900 - 86 F HN 8.160 - 86 F CA 61.610 - 86 F HA 4.330 - 86 F CB 38.670 - 87 L N 120.800 - 87 L HN 8.820 - 87 L CA 57.780 - 87 L HA 3.750 - 87 L CB 41.390 - 87 L CG 26.560 - 88 R N 119.800 - 88 R HN 8.090 - 88 R CA 59.890 - 88 R HA 3.950 - 88 R CB 29.630 - 88 R CG 27.830 - 89 A N 122.400 - 89 A HN 7.970 - 89 A CA 54.780 - 89 A HA 4.240 - 89 A CB 18.080 - 90 Y N 120.800 - 90 Y HN 8.900 - 90 Y CA 61.550 - 90 Y HA 3.870 - 90 Y CB 38.320 - 91 R N 122.600 - 91 R HN 9.150 - 91 R CA 59.140 - 91 R HA 3.970 - 91 R CB 31.050 - 91 R CG 26.960 - 92 E N 115.500 - 92 E HN 8.410 - 92 E CA 56.910 - 92 E HA 4.280 - 92 E CB 29.840 - 92 E CG 37.060 - 93 G N 106.200 - 93 G HN 7.420 - 93 G CA 45.280 - 93 G HA2 4.350 - 93 G HA3 3.940 - 94 A N 125.500 - 94 A HN 7.740 - 94 A CA 54.760 - 94 A HA 4.230 - 94 A CB 18.600 - 95 L N 119.800 - 95 L HN 7.150 - 95 L CA 57.260 - 95 L HA 4.230 - 95 L CB 40.560 - 95 L CG 27.860 - 96 R N 119.300 - 96 R HN 8.220 - 96 R CA 60.660 - 96 R HA 3.630 - 96 R CB 29.480 - 96 R CG 27.660 - 97 A N 119.900 - 97 A HN 7.840 - 97 A CA 55.360 - 97 A HA 4.080 - 97 A CB 18.130 - 98 A N 120.800 - 98 A HN 7.980 - 98 A CA 55.060 - 98 A HA 4.170 - 98 A CB 18.390 - 99 L N 121.700 - 99 L HN 8.720 - 99 L CA 57.060 - 99 L HA 4.160 - 99 L CB 42.860 - 99 L CG 27.260 - 100 Q N 119.600 - 100 Q HN 8.700 - 100 Q CA 59.960 - 100 Q HA 3.960 - 100 Q CB 36.160 - 100 Q CG 28.160 - 101 R N 118.800 - 101 R HN 7.630 - 101 R CA 59.560 - 101 R HA 4.160 - 101 R CB 30.760 - 101 R CG 28.160 - 102 S N 117.200 - 102 S HN 8.730 - 102 S CA 61.960 - 102 S HA 4.350 - 102 S CB 62.060 - 103 L N 124.200 - 103 L HN 8.980 - 103 L CA 57.820 - 103 L HA 4.050 - 103 L CB 41.120 - 103 L CG 27.860 - 104 A N 121.600 - 104 A HN 7.650 - 104 A CA 56.290 - 104 A HA 3.800 - 104 A CB 17.190 - 105 A N 118.000 - 105 A HN 7.270 - 105 A CA 54.490 - 105 A HA 4.200 - 105 A CB 17.950 - 106 A N 120.500 - 106 A HN 7.960 - 106 A CA 54.450 - 106 A HA 4.170 - 106 A CB 19.860 - 107 L N 114.000 - 107 L HN 7.880 - 107 L CA 53.760 - 107 L HA 4.340 - 107 L CB 41.260 - 107 L CG 29.040 - 108 A N 123.100 - 108 A HN 7.760 - 108 A CA 52.970 - 108 A HA 4.050 - 108 A CB 16.180 - 109 Q N 115.700 - 109 Q HN 8.270 - 109 Q CA 52.760 - 109 Q HA 4.560 - 109 Q CB 32.060 - 109 Q CG 32.160 - 110 H N 127.100 - 110 H HN 8.620 - 110 H CA 58.660 - 110 H HA 4.320 - 110 H CB 29.760 - 111 S N 110.100 - 111 S HN 7.620 - 111 S CA 57.110 - 111 S HA 4.400 - 111 S CB 64.250 - 112 V N 123.800 - 112 V HN 8.400 - 112 V CA 59.360 - 112 V HA 4.350 - 112 V CB 33.370 - 113 P CA 62.160 - 113 P HA 4.320 - 113 P CB 31.360 - 113 P CG 29.660 - 114 L N 121.500 - 114 L HN 8.380 - 114 L CA 53.260 - 114 L HA 5.420 - 114 L CB 47.480 - 114 L CG 25.660 - 115 Q N 119.800 - 115 Q HN 8.940 - 115 Q CA 54.900 - 115 Q HA 4.620 - 115 Q CB 31.390 - 115 Q CG 33.830 - 116 L N 124.700 - 116 L HN 8.530 - 116 L CA 52.990 - 116 L HA 5.860 - 116 L CB 45.430 - 116 L CG 28.660 - 117 E N 120.000 - 117 E HN 8.470 - 117 E CA 55.780 - 117 E HA 4.960 - 117 E CB 34.170 - 117 E CG 37.160 - 118 L N 128.400 - 118 L HN 9.650 - 118 L CA 53.320 - 118 L HA 5.620 - 118 L CB 45.820 - 118 L CG 27.210 - 119 R N 124.400 - 119 R HN 9.540 - 119 R CA 54.610 - 119 R HA 5.430 - 119 R CB 35.240 - 119 R CG 28.040 - 120 A N 124.200 - 120 A HN 8.540 - 120 A CA 51.210 - 120 A HA 4.910 - 120 A CB 21.300 - 121 G N 115.900 - 121 G HN 9.030 - 121 G CA 47.100 - 121 G HA2 3.960 - 121 G HA3 3.680 - 122 A N 127.800 - 122 A HN 8.970 - 122 A CA 52.220 - 122 A HA 4.310 - 122 A CB 19.100 - 123 E N 119.600 - 123 E HN 7.990 - 123 E CA 55.590 - 123 E HA 4.440 - 123 E CB 31.370 - 123 E CG 35.860 - 124 R N 126.000 - 124 R HN 8.640 - 124 R CA 56.090 - 124 R HA 4.480 - 124 R CB 29.800 - 124 R CG 28.270 - 125 L N 126.000 - 125 L HN 9.290 - 125 L CA 56.300 - 125 L HA 4.310 - 125 L CB 41.140 - 125 L CG 27.460 - 126 D N 117.200 - 126 D HN 8.430 - 126 D CA 58.430 - 126 D HA 4.240 - 126 D CB 40.980 - 127 A N 117.600 - 127 A HN 7.840 - 127 A CA 53.090 - 127 A HA 4.420 - 127 A CB 18.780 - 128 L N 118.400 - 128 L HN 8.010 - 128 L CA 54.260 - 128 L HA 4.630 - 128 L CB 43.780 - 128 L CG 26.660 - 129 L N 117.100 - 129 L HN 6.910 - 129 L CA 57.340 - 129 L HA 4.020 - 129 L CB 42.400 - 129 L CG 26.090 - 130 A N 118.500 - 130 A HN 8.260 - 130 A CA 53.560 - 130 A HA 4.230 - 130 A CB 18.560 - 131 D N 120.800 - 131 D HN 8.390 - 131 D CA 51.400 - 131 D HA 4.860 - 131 D CB 40.250 - 132 E N 125.200 - 132 E HN 8.290 - 132 E CA 60.680 - 132 E HA 3.800 - 132 E CB 30.390 - 132 E CG 37.160 - 133 E N 117.400 - 133 E HN 8.550 - 133 E CA 59.550 - 133 E HA 3.980 - 133 E CB 28.920 - 133 E CG 36.290 - 134 R N 121.860 - 134 R HN 7.780 - 134 R CA 58.060 - 134 R HA 4.150 - 134 R CB 30.500 - 134 R CG 27.260 - 135 C N 117.700 - 135 C HN 7.970 - 135 C CA 65.060 - 135 C HA 3.950 - 135 C CB 27.760 - 136 L N 119.300 - 136 L HN 8.700 - 136 L CA 58.660 - 136 L HA 4.000 - 136 L CB 41.760 - 136 L CG 27.060 - 137 S N 114.900 - 137 S HN 8.200 - 137 S CA 62.460 - 137 S HA 4.250 - 138 C N 120.500 - 138 C HN 7.970 - 138 C CA 63.320 - 138 C HA 4.200 - 138 C CB 27.110 - 139 I N 121.900 - 139 I HN 7.800 - 139 I CA 64.790 - 139 I HA 3.970 - 139 I CB 39.210 - 140 L N 121.300 - 140 L HN 8.200 - 140 L CA 56.560 - 140 L HA 3.630 - 140 L CB 41.560 - 141 A N 118.200 - 141 A HN 7.320 - 141 A CA 52.870 - 141 A HA 4.180 - 141 A CB 18.520 - 142 Q N 119.200 - 142 Q HN 7.560 - 142 Q CA 53.730 - 142 Q HA 4.360 - 142 Q CB 28.180 - 142 Q CG 33.500 - 143 Q N 124.200 - 143 Q HN 8.250 - 143 Q CA 53.480 - 143 Q HA 4.500 - 143 Q CB 28.570 - 143 Q CG 33.560 - 144 P CA 62.870 - 144 P HA 4.370 - 144 P CB 31.880 - 144 P CG 27.370 - 145 D N 121.200 - 145 D HN 8.310 - 145 D CA 54.040 - 145 D HA 4.520 - 145 D CB 40.920 - 146 R N 118.600 - 146 R HN 7.920 - 146 R CA 55.880 - 146 R HA 4.320 - 146 R CB 30.900 - 146 R CG 26.760 - 147 L N 121.200 - 147 L HN 7.990 - 147 L CA 54.240 - 147 L HA 4.390 - 147 L CB 42.580 - 147 L CG 27.360 - 148 R N 121.600 - 148 R HN 8.370 - 148 R CA 56.210 - 148 R HA 4.320 - 148 R CB 27.110 - 148 R CG 30.860 - 149 D N 124.600 - 149 D HN 8.620 - 149 D CA 55.290 - 149 D HA 4.520 - 149 D CB 42.180 - 150 E N 125.500 - 150 E HN 8.950 - 150 E CA 59.000 - 150 E HA 4.100 - 150 E CB 29.360 - 150 E CG 36.530 - 151 E N 120.200 - 151 E HN 8.400 - 151 E CA 58.810 - 151 E HA 4.120 - 151 E CB 29.850 - 151 E CG 37.040 - 152 L N 119.200 - 152 L HN 7.840 - 152 L CA 56.910 - 152 L HA 4.010 - 152 L CB 40.440 - 152 L CG 27.560 - 153 A N 122.400 - 153 A HN 7.700 - 153 A CA 54.750 - 153 A HA 4.030 - 153 A CB 18.010 - 154 E N 118.300 - 154 E HN 7.840 - 154 E CA 58.610 - 154 E HA 4.080 - 154 E CB 29.390 - 154 E CG 36.390 - 155 L N 122.400 - 155 L HN 7.700 - 155 L CA 57.260 - 155 L HA 4.040 - 155 L CB 41.260 - 155 L CG 26.760 - 156 E N 119.400 - 156 E HN 8.160 - 156 E CA 59.160 - 156 E HA 4.000 - 156 E CB 29.460 - 156 E CG 36.560 - 157 D N 120.300 - 157 D HN 8.040 - 157 D CA 56.960 - 157 D HA 4.400 - 157 D CB 40.960 - 158 A N 123.100 - 158 A HN 8.000 - 158 A CA 54.660 - 158 A HA 4.180 - 158 A CB 18.160 - 159 L N 118.500 - 159 L HN 8.090 - 159 L CA 56.740 - 159 L HA 4.140 - 159 L CB 41.590 - 159 L CG 27.060 - 166 S N 116.200 - 166 S HN 8.330 - 166 S CA 58.500 - 166 S HA 4.470 - 166 S CB 63.760 - 167 G N 111.500 - 167 G HN 8.480 - 167 G CA 45.160 - 167 G HA2 3.980 - 168 A N 124.700 - 168 A HN 8.090 - 168 A CA 52.390 - 168 A HA 4.350 - 168 A CB 19.300 - 169 R N 126.000 - 169 R HN 7.930 - 169 R CA 57.240 - 169 R HA 4.190 - 169 R CB 31.480 - -S2 -3 0.0617421670182 A -4 0.0996682706457 G -5 0.138115169183 Q -6 0.218959285203 N -7 0.266473413128 G -8 0.338879486504 H -9 0.437351829977 E -10 0.587184069616 E -12 0.878844306528 V -13 0.889303169747 G -14 0.90305105516 S -15 0.912038658679 A -16 0.921323291564 Y -17 0.91978015856 L -18 0.902947461971 F -19 0.885113012576 V -20 0.857659474866 E -21 0.836656941634 S -22 0.800646414044 S -28 0.912562643343 L -29 0.906383297972 S -30 0.888578710627 D -31 0.854919464552 A -32 0.833009976563 Y -33 0.817860713792 A -34 0.822501767082 H -35 0.815993450413 P -36 0.82607713581 Q -37 0.841534360547 Q -38 0.87379800124 K -39 0.892477989639 V -40 0.904134715663 A -41 0.909998154216 V -42 0.904332289822 Y -43 0.885048791596 R -44 0.869204781151 A -45 0.864807416244 L -46 0.863791115333 Q -47 0.854659677288 A -48 0.841146048367 A -49 0.836403719851 L -50 0.810016084311 A -51 0.757895422382 E -52 0.673479349539 S -53 0.611759561064 G -54 0.613014795408 G -55 0.674731492467 S -56 0.779829247522 P -57 0.848496956085 D -58 0.876855575908 V -59 0.846704221102 L -60 0.772696116382 Q -61 0.702333169483 M -62 0.692538001355 L -63 0.740155391119 K -64 0.78001106695 I -65 0.788448830931 H -66 0.777399034475 R -67 0.813767275241 S -68 0.844000120165 D -69 0.874049072637 P -70 0.863299351166 Q -71 0.864326486866 L -72 0.847282948378 I -73 0.862210545058 V -74 0.865342499987 Q -75 0.888720364081 L -76 0.885268020041 R -77 0.859288679823 F -78 0.791171846527 C -79 0.783069421609 G -80 0.799407648796 R -81 0.8751081418 Q -82 0.883850684387 P -83 0.890886863421 C -84 0.868864506957 G -85 0.87126060443 R -86 0.870622944336 F -87 0.874486698034 L -88 0.872694540876 R -89 0.867400446889 A -90 0.863016943216 Y -91 0.821266526119 R -92 0.766079211915 E -93 0.73576102631 G -94 0.766154082734 A -95 0.826979610393 L -96 0.877920400032 R -97 0.862306113515 A -98 0.851523961734 A -99 0.845195972175 L -100 0.868222812497 Q -101 0.868986904939 R -102 0.872465695746 S -103 0.867538576009 L -104 0.868834827654 A -105 0.840868798543 A -106 0.804110328493 A -107 0.795467251976 L -108 0.819380205202 A -109 0.860938933522 Q -110 0.865843179565 H -111 0.814992500123 S -112 0.805704242251 V -113 0.811576619179 P -114 0.876591287652 L -115 0.891994399619 Q -116 0.914985543956 L -117 0.915695563886 E -118 0.927095386728 L -119 0.912332129189 R -120 0.871011983171 A -121 0.800589415516 G -122 0.690795506774 A -123 0.634142829067 E -124 0.66260503698 R -125 0.754896337306 L -126 0.854055841594 D -127 0.84191801343 A -128 0.8254529506 L -129 0.801562735107 L -130 0.813957392296 A -131 0.841500432527 D -132 0.874219631707 E -133 0.893203824505 E -134 0.898240030517 R -135 0.908736668203 C -136 0.906548265392 L -137 0.899149082779 S -138 0.887549855699 C -139 0.866329473072 I -140 0.842757811275 L -141 0.77921066934 A -142 0.721191580996 Q -143 0.668354139698 Q -144 0.649973765995 P -145 0.652410894765 D -146 0.630330347894 R -147 0.658966135561 L -148 0.700824816509 R -149 0.80253957506 D -150 0.839825438181 E -151 0.845483883104 E -152 0.838880160396 L -153 0.832985276951 A -154 0.836079081837 E -155 0.846962845706 L -156 0.858427830427 E -157 0.854507911023 D -158 0.810815092212 A -159 0.77082453565 L -166 0.14414821531 S -167 0.230305107073 G -168 0.344393493397 A -169 0.497326348777 R - -pH -6.60 diff --git a/train_model/shifts/4637.tab b/train_model/shifts/4637.tab deleted file mode 100644 index 7231369..0000000 --- a/train_model/shifts/4637.tab +++ /dev/null @@ -1,299 +0,0 @@ - -DATA SEQUENCE KKEKSPKGKS SISPQARAFL EQVFRRKQSL NSKEKEEVAK KCGITPLQVR -DATA SEQUENCE VWFINKRMRS K - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 12 I HA 4.326 - 12 I HN 8.100 - 12 I CA 60.396 - 12 I CB 38.696 - 12 I N 121.356 - 13 S HA 4.766 - 13 S HN 8.730 - 13 S CA 56.696 - 13 S CB 62.396 - 13 S N 125.106 - 14 P HA 4.316 - 14 P CA 65.396 - 14 P CB 30.596 - 15 Q HA 4.206 - 15 Q HN 8.450 - 15 Q CA 59.396 - 15 Q CB 27.296 - 15 Q N 117.966 - 16 A HA 4.246 - 16 A HN 7.980 - 16 A CA 54.596 - 16 A CB 18.896 - 16 A N 125.086 - 17 R HA 3.576 - 17 R HN 8.460 - 17 R CA 59.396 - 17 R CB 30.296 - 17 R N 117.966 - 18 A HA 4.026 - 18 A HN 7.770 - 18 A CA 54.096 - 18 A CB 17.896 - 18 A N 120.676 - 19 F HA 4.336 - 19 F HN 7.620 - 19 F CA 60.396 - 19 F CB 38.696 - 19 F N 120.676 - 20 L HA 3.536 - 20 L HN 8.360 - 20 L CA 58.296 - 20 L CB 37.896 - 20 L N 121.356 - 21 E HA 4.216 - 21 E HN 8.090 - 21 E CA 58.196 - 21 E CB 28.896 - 21 E N 116.606 - 22 Q HA 4.096 - 22 Q HN 7.460 - 22 Q CA 58.296 - 22 Q CB 28.396 - 22 Q N 119.326 - 23 V HA 3.616 - 23 V HN 8.040 - 23 V CA 65.496 - 23 V CB 31.496 - 23 V N 121.356 - 24 F HA 4.776 - 24 F HN 8.750 - 24 F CA 59.096 - 24 F CB 38.896 - 24 F N 120.676 - 25 R HA 4.086 - 25 R HN 7.440 - 25 R CA 58.296 - 25 R CB 30.496 - 25 R N 114.576 - 26 R HA 4.406 - 26 R HN 7.590 - 26 R CA 57.096 - 26 R CB 31.096 - 26 R N 117.286 - 27 K HA 4.386 - 27 K HN 8.550 - 27 K CA 56.296 - 27 K CB 34.496 - 27 K N 122.036 - 28 Q HA 4.246 - 28 Q HN 7.910 - 28 Q CA 56.196 - 28 Q CB 34.396 - 28 Q N 117.966 - 29 S HA 4.646 - 29 S HN 7.420 - 29 S CA 56.296 - 29 S CB 64.496 - 29 S N 111.566 - 30 L HA 4.646 - 30 L HN 8.190 - 30 L CA 52.996 - 30 L CB 44.796 - 30 L N 123.736 - 31 N HA 4.836 - 31 N HN 9.240 - 31 N CA 51.096 - 31 N CB 37.596 - 31 N N 122.376 - 32 S HA 4.056 - 32 S HN 8.460 - 32 S CA 62.496 - 32 S CB 64.696 - 32 S N 113.566 - 33 K CA 58.296 - 33 K HN 7.900 - 33 K CB 31.896 - 33 K N 123.736 - 34 E HA 4.136 - 34 E HN 8.600 - 34 E CA 58.296 - 34 E CB 30.496 - 34 E N 120.676 - 35 K HA 3.846 - 35 K HN 8.550 - 35 K CA 60.396 - 35 K CB 32.496 - 35 K N 118.646 - 36 E HA 4.016 - 36 E HN 7.550 - 36 E CA 59.396 - 36 E CB 28.596 - 36 E N 117.626 - 37 E HA 4.156 - 37 E HN 8.050 - 37 E CA 58.696 - 37 E CB 29.396 - 37 E N 120.616 - 38 V HA 3.746 - 38 V HN 8.590 - 38 V CA 66.596 - 38 V CB 31.396 - 38 V N 121.356 - 39 A HA 3.636 - 39 A HN 8.160 - 39 A CA 55.296 - 39 A CB 17.396 - 39 A N 122.376 - 40 K HA 4.156 - 40 K HN 7.700 - 40 K CA 58.296 - 40 K CB 32.496 - 40 K N 116.606 - 41 K HA 4.046 - 41 K HN 7.770 - 41 K CA 58.196 - 41 K CB 32.396 - 41 K N 119.306 - 42 C HA 4.386 - 42 C HN 7.690 - 42 C CA 59.396 - 42 C CB 29.396 - 42 C N 112.206 - 43 G HA2 4.046 - 43 G HN 7.850 - 43 G CA 46.996 - 43 G N 110.506 - 44 I HA 5.046 - 44 I HN 7.740 - 44 I CA 58.296 - 44 I CB 39.596 - 44 I N 113.216 - 45 T HA 4.966 - 45 T HN 8.430 - 45 T CA 59.396 - 45 T CB 68.496 - 45 T N 109.826 - 46 P CA 65.496 - 46 P CB 32.296 - 47 L HA 4.306 - 47 L HN 7.750 - 47 L CA 58.196 - 47 L CB 41.796 - 47 L N 118.646 - 48 Q HA 4.116 - 48 Q HN 7.830 - 48 Q CA 58.296 - 48 Q CB 29.396 - 48 Q N 117.966 - 49 V HA 3.716 - 49 V HN 7.840 - 49 V CA 66.596 - 49 V CB 31.396 - 49 V N 120.006 - 50 R HA 4.196 - 50 R HN 8.260 - 50 R CA 59.696 - 50 R CB 30.496 - 50 R N 120.336 - 51 V HA 3.716 - 51 V HN 8.570 - 51 V CA 65.496 - 51 V CB 32.496 - 51 V N 118.986 - 52 W HA 4.156 - 52 W HN 8.240 - 52 W CA 62.496 - 52 W CB 32.296 - 52 W N 122.036 - 53 F HA 3.726 - 53 F HN 8.760 - 53 F CA 62.496 - 53 F CB 39.696 - 53 F N 118.986 - 54 I HA 3.766 - 54 I HN 8.220 - 54 I CA 65.296 - 54 I CB 38.696 - 54 I N 120.336 - 55 N HA 4.396 - 55 N HN 7.980 - 55 N CA 55.196 - 55 N CB 37.596 - 55 N N 118.306 - 56 K HA 3.506 - 56 K HN 7.870 - 56 K CA 56.296 - 56 K CB 30.996 - 56 K N 122.026 - 57 R HA 4.246 - 57 R HN 7.940 - 57 R CA 58.196 - 57 R CB 31.296 - 57 R N 118.306 - 58 M HA 4.396 - 58 M HN 7.650 - 58 M CA 56.296 - 58 M CB 32.496 - 58 M N 117.966 - 59 R HA 4.406 - 59 R HN 7.670 - 59 R CA 56.296 - 59 R CB 30.496 - 59 R N 118.986 - 60 S HA 4.526 - 60 S HN 7.860 - 60 S CA 58.296 - 60 S CB 63.496 - 60 S N 116.946 - -S2 -12 0.674091748216 I -13 0.71044277079 S -14 0.762436533386 P -15 0.815085327576 Q -16 0.830716374649 A -17 0.85287233216 R -18 0.859252065073 A -19 0.869510278572 F -20 0.873190977262 L -21 0.862180557076 E -22 0.849930916122 Q -23 0.840020276232 V -24 0.821601578731 F -25 0.787597680556 R -26 0.719395622022 R -27 0.70591773262 K -28 0.731232726224 Q -29 0.802247696791 S -30 0.843932015716 L -31 0.850412831832 N -32 0.849989122215 S -33 0.847437843312 K -34 0.86058449234 E -35 0.876244208315 K -36 0.887143028576 E -37 0.88915036711 E -38 0.887857705112 V -39 0.881075290394 A -40 0.853280815237 K -41 0.817872963627 K -42 0.814357835642 C -43 0.830299098684 G -44 0.865500511537 I -45 0.858344359697 T -46 0.846633488552 P -47 0.839217291568 L -48 0.850522457334 Q -49 0.867975809068 V -50 0.88081977371 R -51 0.897861881116 V -52 0.912134267526 W -53 0.91285196 F -54 0.893625110489 I -55 0.864144037053 N -56 0.823447777183 K -57 0.748608060037 R -58 0.631699968557 M -59 0.516863345875 R -60 0.462252034481 S - -pH -4.50 diff --git a/train_model/shifts/4675.tab b/train_model/shifts/4675.tab deleted file mode 100644 index 02f9936..0000000 --- a/train_model/shifts/4675.tab +++ /dev/null @@ -1,907 +0,0 @@ -REMARK 36 R N 122.790 32.633 20.299 -REMARK 36 R HN 8.346 32.633 20.299 -REMARK 36 R CA 56.040 32.633 20.299 -REMARK 36 R HA 4.340 32.633 20.299 -REMARK 36 R C 176.120 32.633 20.299 -REMARK 36 R CB 30.850 32.633 20.299 -REMARK 82 D N 119.510 32.613 20.299 -REMARK 82 D HN 8.167 32.613 20.299 -REMARK 82 D CA 53.740 32.613 20.299 -REMARK 82 D HA 4.718 32.613 20.299 -REMARK 82 D C 176.840 32.613 20.299 -REMARK 82 D CB 41.390 32.613 20.299 -REMARK 110 A N 122.370 35.947 20.299 -REMARK 110 A HN 8.270 35.947 20.299 -REMARK 110 A CA 52.960 35.947 20.299 -REMARK 110 A HA 4.318 35.947 20.299 -REMARK 110 A C 178.140 35.947 20.299 -REMARK 110 A CB 19.020 35.947 20.299 -REMARK 111 T N 111.730 38.807 20.299 -REMARK 111 T HN 7.806 38.807 20.299 -REMARK 111 T CA 62.420 38.807 20.299 -REMARK 111 T HA 4.195 38.807 20.299 -REMARK 111 T C 175.710 38.807 20.299 -REMARK 111 T CB 69.520 38.807 20.299 -REMARK 112 G N 111.890 37.103 20.299 -REMARK 112 G HN 8.334 37.103 20.299 -REMARK 112 G CA 45.750 37.103 20.299 -REMARK 112 G HA3 4.070 37.103 20.299 -REMARK 112 G HA2 3.788 37.103 20.299 -REMARK 112 G C 174.370 37.103 20.299 -REMARK 120 N N 121.540 34.447 20.299 -REMARK 120 N HN 8.580 34.447 20.299 -REMARK 120 N CA 50.630 34.447 20.299 -REMARK 120 N HA 4.668 34.447 20.299 -REMARK 120 N CB 39.190 34.447 20.299 - -DATA SEQUENCE GSSHHHHHHS SGLVPRGSHM LEDPGAVTGP RKGGSRRNAW GNQSYAELIS -DATA SEQUENCE QAIESAPEKR LTLAQIYEWM VRTVPYFKDK GDSNSSAGWK NSIRHNLSLH -DATA SEQUENCE SKFIKVHNEA TGKSSWWMLN PEGGKSGKAP RRRAASMDSS SKLLRGRSKA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 12 G N 110.520 - 12 G HN 8.350 - 12 G CA 45.370 - 12 G C 173.810 - 13 L N 121.580 - 13 L HN 8.007 - 13 L CA 55.110 - 13 L HA 4.339 - 13 L C 177.040 - 13 L CB 42.490 - 14 V N 122.460 - 14 V HN 8.034 - 14 V CA 59.780 - 14 V HA 4.369 - 14 V CB 32.770 - 15 P CA 63.160 - 15 P HA 4.382 - 15 P C 176.850 - 15 P CB 32.100 - 16 R N 121.780 - 16 R HN 8.402 - 16 R CA 56.440 - 16 R HA 4.295 - 16 R C 176.990 - 16 R CB 30.900 - 17 G N 110.240 - 17 G HN 8.422 - 17 G CA 45.370 - 17 G C 174.200 - 18 S N 115.500 - 18 S HN 8.174 - 18 S CA 58.580 - 18 S HA 4.385 - 18 S CB 63.860 - 20 M CA 55.670 - 20 M HA 4.391 - 20 M C 175.800 - 20 M CB 32.960 - 20 M CG 32.040 - 21 L N 122.830 - 21 L HN 8.182 - 21 L CA 55.240 - 21 L HA 4.311 - 21 L CB 42.430 - 22 E N 121.250 - 22 E HN 8.218 - 22 E CA 56.270 - 22 E HA 4.241 - 22 E CB 30.640 - 24 P CA 64.040 - 24 P HA 4.386 - 24 P C 177.710 - 24 P CB 32.080 - 24 P CG 27.200 - 25 G N 107.740 - 25 G HN 8.462 - 25 G CA 45.360 - 25 G HA3 3.959 - 25 G HA2 3.800 - 25 G C 174.140 - 26 A N 123.400 - 26 A HN 7.835 - 26 A CA 52.600 - 26 A HA 4.320 - 26 A C 177.850 - 26 A CB 19.310 - 27 V N 118.460 - 27 V HN 7.967 - 27 V CA 62.500 - 27 V HA 4.154 - 27 V C 176.420 - 27 V CB 32.660 - 28 T N 116.250 - 28 T HN 8.063 - 28 T CA 61.570 - 28 T HA 4.387 - 28 T C 174.690 - 28 T CB 69.960 - 29 G N 110.970 - 29 G HN 8.114 - 29 G CA 44.740 - 30 P CG 27.300 - 32 K CA 56.480 - 32 K C 177.040 - 32 K CB 33.040 - 33 G N 110.450 - 33 G HN 8.436 - 33 G CA 45.390 - 33 G C 174.630 - 34 G N 108.730 - 34 G HN 8.250 - 34 G CA 45.280 - 34 G C 174.240 - 35 S N 115.650 - 35 S HN 8.241 - 35 S CA 58.390 - 35 S HA 4.422 - 35 S C 176.350 - 35 S CB 63.930 - 37 R N 121.720 - 37 R HN 8.245 - 37 R CA 56.720 - 37 R HA 4.124 - 37 R C 175.790 - 37 R CB 30.950 - 37 R CG 27.140 - 38 N N 117.970 - 38 N HN 7.853 - 38 N CA 52.160 - 38 N HA 4.454 - 38 N C 175.200 - 38 N CB 39.010 - 39 A N 123.220 - 39 A HN 8.162 - 39 A CA 53.700 - 39 A HA 3.913 - 39 A C 177.310 - 39 A CB 18.820 - 40 W N 113.740 - 40 W HN 6.948 - 40 W CA 56.980 - 40 W HA 4.341 - 40 W C 175.790 - 40 W CB 29.210 - 41 G N 110.000 - 41 G HN 7.385 - 41 G CA 44.920 - 41 G HA3 3.650 - 41 G HA2 4.236 - 41 G C 173.320 - 42 N N 118.060 - 42 N HN 8.418 - 42 N CA 53.790 - 42 N HA 4.618 - 42 N C 175.530 - 42 N CB 38.770 - 43 Q N 119.330 - 43 Q HN 8.268 - 43 Q CA 56.170 - 43 Q HA 4.446 - 43 Q C 175.950 - 43 Q CB 30.320 - 43 Q CG 34.420 - 44 S N 118.370 - 44 S HN 8.783 - 44 S CA 57.460 - 44 S HA 4.646 - 44 S C 175.820 - 44 S CB 64.940 - 45 Y N 119.890 - 45 Y HN 8.828 - 45 Y CA 63.020 - 45 Y HA 4.228 - 45 Y C 178.160 - 45 Y CB 38.620 - 46 A N 119.270 - 46 A HN 8.606 - 46 A CA 56.080 - 46 A HA 4.038 - 46 A C 180.230 - 46 A CB 17.620 - 47 E N 119.580 - 47 E HN 7.963 - 47 E CA 59.420 - 47 E HA 4.055 - 47 E C 179.210 - 47 E CB 29.750 - 48 L N 121.190 - 48 L HN 8.010 - 48 L CA 58.220 - 48 L HA 4.123 - 48 L C 177.930 - 48 L CB 42.870 - 48 L CG 26.900 - 49 I N 117.770 - 49 I HN 8.492 - 49 I CA 65.560 - 49 I HA 3.012 - 49 I C 177.520 - 49 I CB 38.150 - 50 S N 113.060 - 50 S HN 7.912 - 50 S CA 62.950 - 50 S HA 4.093 - 50 S C 175.210 - 50 S CB 62.910 - 51 Q N 120.540 - 51 Q HN 7.719 - 51 Q CA 58.880 - 51 Q HA 3.841 - 51 Q C 178.340 - 51 Q CB 28.500 - 51 Q CG 34.310 - 52 A N 123.790 - 52 A HN 7.382 - 52 A CA 54.770 - 52 A HA 2.003 - 52 A C 179.520 - 52 A CB 16.780 - 53 I N 117.720 - 53 I HN 7.786 - 53 I CA 66.160 - 53 I HA 3.165 - 53 I C 177.750 - 53 I CB 38.490 - 54 E N 116.200 - 54 E HN 8.360 - 54 E CA 58.870 - 54 E HA 3.897 - 54 E C 177.730 - 54 E CB 29.830 - 54 E CG 37.200 - 55 S N 111.690 - 55 S HN 7.373 - 55 S CA 59.280 - 55 S HA 4.346 - 55 S C 173.900 - 55 S CB 63.970 - 56 A N 128.270 - 56 A HN 7.462 - 56 A CA 50.320 - 56 A HA 4.707 - 56 A CB 18.760 - 57 P CA 65.530 - 57 P HA 4.319 - 57 P CB 31.930 - 57 P CG 27.910 - 58 E CA 56.290 - 58 E C 175.850 - 59 K N 113.760 - 59 K HN 8.161 - 59 K CA 56.010 - 59 K HA 4.244 - 59 K C 173.870 - 59 K CB 29.120 - 59 K CG 24.940 - 60 R N 109.680 - 60 R HN 6.757 - 60 R CA 53.930 - 60 R HA 5.314 - 60 R C 173.820 - 60 R CB 32.690 - 60 R CG 24.330 - 61 L N 120.130 - 61 L HN 8.617 - 61 L CA 54.170 - 61 L HA 5.260 - 61 L C 177.200 - 61 L CB 49.630 - 61 L CG 27.250 - 62 T N 112.500 - 62 T HN 8.892 - 62 T CA 60.600 - 62 T HA 4.983 - 62 T C 175.560 - 62 T CB 71.140 - 63 L N 122.290 - 63 L HN 9.309 - 63 L CA 58.680 - 63 L HA 3.687 - 63 L C 177.750 - 63 L CB 41.740 - 63 L CG 26.730 - 64 A N 117.890 - 64 A HN 8.255 - 64 A CA 55.360 - 64 A HA 3.927 - 64 A C 181.150 - 64 A CB 18.280 - 65 Q N 116.340 - 65 Q HN 7.639 - 65 Q CA 58.520 - 65 Q HA 4.177 - 65 Q C 180.080 - 65 Q CB 30.500 - 65 Q CG 35.050 - 66 I N 124.580 - 66 I HN 8.352 - 66 I CA 66.670 - 66 I HA 3.529 - 66 I C 177.860 - 66 I CB 37.720 - 67 Y N 118.380 - 67 Y HN 8.193 - 67 Y CA 59.310 - 67 Y HA 4.537 - 67 Y C 178.240 - 67 Y CB 36.840 - 68 E N 117.690 - 68 E HN 8.138 - 68 E CA 59.590 - 68 E HA 4.002 - 68 E C 178.450 - 68 E CB 29.750 - 68 E CG 36.540 - 69 W N 120.620 - 69 W HN 8.247 - 69 W CA 62.660 - 69 W HA 3.955 - 69 W C 179.570 - 69 W CB 29.030 - 70 M N 119.500 - 70 M HN 8.399 - 70 M CA 58.740 - 70 M HA 3.919 - 70 M CB 31.670 - 70 M CG 33.640 - 71 V N 115.620 - 71 V HN 7.578 - 71 V CA 64.980 - 71 V HA 3.413 - 71 V C 177.490 - 71 V CB 32.090 - 72 R N 116.720 - 72 R HN 7.668 - 72 R CA 57.900 - 72 R HA 4.076 - 72 R C 178.100 - 72 R CB 31.220 - 72 R CG 27.650 - 73 T N 112.000 - 73 T HN 7.506 - 73 T CA 64.470 - 73 T HA 3.877 - 73 T C 174.180 - 73 T CB 69.750 - 74 V N 124.310 - 74 V HN 7.972 - 74 V CA 60.010 - 74 V HA 4.254 - 74 V CB 32.290 - 75 P CA 66.100 - 75 P HA 4.025 - 75 P C 177.680 - 75 P CB 31.990 - 75 P CG 27.410 - 76 Y N 115.610 - 76 Y HN 7.824 - 76 Y CA 60.450 - 76 Y HA 4.008 - 76 Y C 175.600 - 76 Y CB 39.170 - 77 F N 113.890 - 77 F HN 7.406 - 77 F CA 58.380 - 77 F HA 3.880 - 77 F C 176.000 - 77 F CB 38.160 - 78 K N 120.130 - 78 K HN 7.490 - 78 K CA 58.760 - 78 K HA 4.205 - 78 K C 177.490 - 78 K CB 32.880 - 78 K CG 24.600 - 79 D N 117.150 - 79 D HN 8.094 - 79 D CA 54.060 - 79 D HA 4.694 - 79 D C 176.740 - 79 D CB 40.710 - 80 K N 119.630 - 80 K HN 7.763 - 80 K CA 55.560 - 80 K HA 4.612 - 80 K C 177.240 - 80 K CB 32.680 - 80 K CG 24.880 - 81 G N 108.270 - 81 G HN 8.476 - 81 G CA 46.300 - 81 G HA3 4.169 - 81 G HA2 3.937 - 81 G C 174.410 - 83 S N 116.440 - 83 S HN 8.442 - 83 S CA 60.210 - 83 S HA 4.208 - 83 S C 175.380 - 83 S CB 63.420 - 84 N N 119.990 - 84 N HN 8.494 - 84 N CA 54.620 - 84 N HA 4.647 - 84 N C 176.650 - 84 N CB 38.760 - 85 S N 115.880 - 85 S HN 8.292 - 85 S CA 59.860 - 85 S C 175.460 - 85 S CB 63.700 - 86 S N 116.070 - 86 S HN 8.122 - 86 S CA 59.230 - 86 S HA 4.279 - 86 S C 174.410 - 86 S CB 64.050 - 87 A N 124.010 - 87 A HN 7.579 - 87 A CA 54.080 - 87 A HA 4.012 - 87 A C 179.210 - 87 A CB 18.890 - 88 G N 106.880 - 88 G HN 8.240 - 88 G CA 47.020 - 88 G HA3 3.888 - 88 G HA2 3.996 - 88 G C 176.680 - 89 W N 122.720 - 89 W HN 8.104 - 89 W CA 59.500 - 89 W HA 4.531 - 89 W C 178.630 - 89 W CB 28.790 - 90 K N 122.040 - 90 K HN 7.365 - 90 K CA 60.770 - 90 K HA 3.348 - 90 K C 179.770 - 90 K CB 32.900 - 91 N N 119.040 - 91 N HN 7.781 - 91 N CA 56.220 - 91 N HA 4.341 - 91 N C 177.850 - 91 N CB 38.060 - 92 S N 117.470 - 92 S HN 8.097 - 92 S CA 62.580 - 92 S HA 4.217 - 92 S C 177.630 - 92 S CB 62.560 - 93 I N 124.570 - 93 I HN 8.179 - 93 I CA 64.830 - 93 I HA 3.469 - 93 I C 176.510 - 93 I CB 36.840 - 94 R N 118.750 - 94 R HN 7.753 - 94 R CA 60.310 - 94 R HA 3.629 - 94 R C 178.860 - 94 R CB 29.920 - 94 R CG 28.000 - 95 H N 117.520 - 95 H HN 8.361 - 95 H CA 59.170 - 95 H HA 4.341 - 95 H C 177.690 - 95 H CB 30.420 - 96 N N 117.500 - 96 N HN 7.930 - 96 N CA 57.700 - 96 N HA 4.253 - 96 N C 176.990 - 96 N CB 40.740 - 97 L N 119.650 - 97 L HN 7.803 - 97 L CA 57.570 - 97 L HA 3.704 - 97 L C 176.920 - 97 L CB 40.600 - 97 L CG 25.730 - 98 S N 109.570 - 98 S HN 7.126 - 98 S CA 60.130 - 98 S HA 4.418 - 98 S C 175.010 - 98 S CB 63.990 - 99 L N 121.020 - 99 L HN 7.430 - 99 L CA 55.630 - 99 L HA 4.288 - 99 L CB 43.240 - 99 L CG 26.530 - 100 H CA 56.940 - 100 H HA 4.767 - 100 H CB 30.690 - 101 S CA 59.820 - 101 S C 174.550 - 101 S CB 62.950 - 102 K N 119.220 - 102 K HN 7.770 - 102 K CA 57.510 - 102 K HA 4.112 - 102 K C 175.540 - 102 K CB 32.850 - 102 K CG 24.220 - 103 F N 118.690 - 103 F HN 7.971 - 103 F CA 55.890 - 103 F HA 5.649 - 103 F C 174.760 - 103 F CB 41.560 - 104 I N 119.070 - 104 I HN 9.284 - 104 I CA 59.520 - 104 I HA 4.729 - 104 I C 172.750 - 104 I CB 42.200 - 105 K N 125.520 - 105 K HN 8.013 - 105 K CA 54.580 - 105 K HA 4.235 - 105 K C 176.520 - 105 K CB 32.900 - 105 K CG 24.370 - 106 V N 126.410 - 106 V HN 8.978 - 106 V CA 61.140 - 106 V HA 4.143 - 106 V C 174.760 - 106 V CB 34.730 - 107 H N 124.050 - 107 H HN 8.473 - 107 H CA 56.360 - 107 H HA 4.465 - 107 H C 174.120 - 107 H CB 30.550 - 108 N N 122.950 - 108 N HN 8.356 - 108 N CA 52.600 - 108 N HA 4.501 - 108 N C 175.130 - 108 N CB 38.970 - 109 E N 123.550 - 109 E HN 8.705 - 109 E CA 57.980 - 109 E HA 4.061 - 109 E C 176.930 - 109 E CB 29.700 - 109 E CG 36.390 - 113 K N 119.500 - 113 K HN 7.866 - 113 K CA 55.660 - 113 K HA 4.402 - 113 K C 176.600 - 113 K CB 33.320 - 113 K CG 25.070 - 114 S N 116.080 - 114 S HN 8.070 - 114 S CA 58.420 - 114 S HA 4.425 - 114 S C 173.340 - 114 S CB 63.930 - 115 S N 116.900 - 115 S HN 8.145 - 115 S CA 58.890 - 115 S HA 4.285 - 115 S C 173.160 - 115 S CB 64.020 - 116 W N 120.490 - 116 W HN 8.346 - 116 W CA 56.380 - 116 W HA 4.661 - 116 W C 174.430 - 116 W CB 32.540 - 117 W N 121.760 - 117 W HN 9.173 - 117 W CA 56.860 - 117 W HA 5.312 - 117 W C 175.350 - 117 W CB 31.010 - 118 M N 117.740 - 118 M HN 9.195 - 118 M CA 54.300 - 118 M HA 5.057 - 118 M C 174.840 - 118 M CB 38.080 - 118 M CG 31.930 - 119 L N 120.720 - 119 L HN 9.167 - 119 L CA 54.830 - 119 L HA 4.909 - 119 L C 177.490 - 119 L CB 41.970 - 119 L CG 27.980 - 121 P CA 64.030 - 121 P HA 4.403 - 121 P C 177.310 - 121 P CB 32.240 - 121 P CG 27.140 - 122 E N 118.950 - 122 E HN 8.002 - 122 E CA 56.590 - 122 E HA 4.238 - 122 E C 177.180 - 122 E CB 29.940 - 122 E CG 36.480 - 123 G N 108.730 - 123 G HN 8.084 - 123 G CA 45.750 - 123 G HA3 3.907 - 123 G HA2 3.937 - 123 G C 174.780 - 124 G N 108.500 - 124 G HN 8.159 - 124 G CA 45.470 - 124 G HA3 3.914 - 124 G HA2 3.969 - 124 G C 174.470 - 125 K N 120.560 - 125 K HN 8.116 - 125 K CA 56.490 - 125 K HA 4.335 - 125 K C 176.920 - 125 K CB 32.990 - 126 S N 116.320 - 126 S HN 8.300 - 126 S CA 58.640 - 126 S C 175.110 - 126 S CB 63.820 - 127 G N 110.770 - 127 G HN 8.331 - 127 G CA 45.420 - 128 K N 120.440 - 128 K HN 8.065 - 128 K CA 55.930 - 128 K HA 4.317 - 128 K C 176.040 - 128 K CB 33.220 - 129 A N 126.470 - 129 A HN 8.241 - 129 A CA 50.580 - 129 A HA 4.557 - 129 A CB 18.240 - 133 R N 123.160 - 133 R HN 8.394 - 133 R CA 56.080 - 133 R HA 4.291 - 133 R C 175.920 - 133 R CB 30.990 - 134 A N 125.930 - 134 A HN 8.337 - 134 A CA 52.480 - 134 A HA 4.280 - 134 A C 177.410 - 134 A CB 19.340 - 135 A N 123.560 - 135 A HN 8.292 - 135 A CA 52.590 - 135 A HA 4.301 - 135 A C 177.820 - 135 A CB 19.270 - 136 S N 114.670 - 136 S HN 8.205 - 136 S CA 58.370 - 136 S HA 4.410 - 136 S C 174.740 - 136 S CB 63.800 - 137 M N 122.030 - 137 M HN 8.343 - 137 M CA 55.640 - 137 M HA 4.495 - 137 M C 175.940 - 137 M CB 32.980 - 137 M CG 32.120 - 138 D N 121.460 - 138 D HN 8.263 - 138 D CA 54.400 - 138 D HA 4.629 - 138 D C 176.610 - 138 D CB 41.440 - 139 S N 116.880 - 139 S HN 8.340 - 139 S CA 59.040 - 139 S HA 4.413 - 139 S C 175.210 - 139 S CB 63.660 - 140 S N 117.750 - 140 S HN 8.381 - 140 S CA 59.390 - 140 S HA 4.412 - 140 S C 175.170 - 140 S CB 63.600 - 141 S N 117.500 - 141 S HN 8.190 - 141 S CA 59.140 - 141 S HA 4.380 - 141 S C 175.100 - 141 S CB 63.530 - 142 K N 122.770 - 142 K HN 8.146 - 142 K CA 56.990 - 142 K HA 4.236 - 142 K C 176.770 - 142 K CB 32.750 - 142 K CG 25.000 - 143 L N 121.390 - 143 L HN 7.942 - 143 L CA 55.520 - 143 L HA 4.285 - 143 L C 177.350 - 143 L CB 42.250 - 144 L N 122.160 - 144 L HN 7.991 - 144 L CA 55.320 - 144 L HA 4.313 - 144 L CB 42.210 - 145 R N 121.170 - 145 R HN 8.145 - 145 R CA 56.360 - 145 R HA 4.303 - 145 R C 176.830 - 145 R CB 30.680 - 146 G N 109.570 - 146 G HN 8.324 - 146 G CA 45.410 - 146 G C 174.060 - 147 R N 120.360 - 147 R HN 8.115 - 147 R CA 56.020 - 147 R HA 4.389 - 147 R C 176.400 - 147 R CB 30.940 - 148 S N 117.080 - 148 S HN 8.329 - 148 S CA 58.500 - 148 S C 174.220 - 148 S CB 63.860 - 149 K N 123.450 - 149 K HN 8.261 - 149 K CA 56.340 - 149 K HA 4.320 - 149 K C 175.120 - 149 K CB 33.200 - 150 A N 131.000 - 150 A HN 7.936 - 150 A CA 53.880 - 150 A HA 4.091 - 150 A CB 20.220 - -S2 -12 0.18835717615 G -13 0.227741726873 L -14 0.300983289752 V -15 0.246382571389 P -16 0.182827752791 R -17 0.131307389884 G -18 0.159105266696 S -20 0.248040002172 M -21 0.258686930564 L -22 0.239769538517 E -24 0.16031580326 P -25 0.156858039468 G -26 0.168146581881 A -27 0.221586955721 V -28 0.281571549316 T -29 0.370657790597 G -32 0.239953689481 NONE -33 0.232136734421 G -34 0.281223481744 G -35 0.392892449472 S -37 0.549101348846 R -38 0.632794099363 N -39 0.699639629838 A -40 0.737750089512 W -41 0.655266771477 G -42 0.606977000082 N -43 0.629991058864 Q -44 0.742739966252 S -45 0.865575219491 Y -46 0.887140636478 A -47 0.8885619279 E -48 0.885578831756 L -49 0.898732847094 I -50 0.911440854898 S -51 0.925127171502 Q -52 0.932300100596 A -53 0.916430227521 I -54 0.868682530263 E -55 0.787986227762 S -56 0.72101634616 A -57 0.710571224035 P -58 0.763331117759 E -59 0.84656778004 K -60 0.899675391173 R -61 0.897792734407 L -62 0.889513984121 T -63 0.886533908793 L -64 0.898075687131 A -65 0.90065614731 Q -66 0.899476222954 I -67 0.896852242048 Y -68 0.903843491028 E -69 0.908684748976 W -70 0.901810054935 M -71 0.885989994472 V -72 0.851650468537 R -73 0.82202995992 T -74 0.796347117385 V -75 0.807234568704 P -76 0.817979777781 Y -77 0.823877111543 F -78 0.794983109499 K -79 0.749104845966 D -80 0.691311122927 K -81 0.646931250392 G -83 0.658676931073 S -84 0.66005387261 N -85 0.660167168881 S -86 0.677965995857 S -87 0.736811146598 A -88 0.80147206815 G -89 0.855762692541 W -90 0.894534542699 K -91 0.8971417557 N -92 0.900342639607 S -93 0.900892011193 I -94 0.914082015436 R -95 0.913235180369 H -96 0.899438012037 N -97 0.848174177463 L -98 0.782557761226 S -99 0.71730574075 L -100 0.700039951198 H -101 0.732849369892 S -102 0.804575826123 K -103 0.861162624419 F -104 0.867640369332 I -105 0.80383249739 K -106 0.755687022301 V -107 0.71713879283 H -108 0.733478258545 N -109 0.752216923266 E -113 0.548989026083 K -114 0.550462766456 S -115 0.617247198396 S -116 0.740056960814 W -117 0.838373460233 W -118 0.868518610323 M -119 0.813714614617 L -121 0.554249383747 P -122 0.434212156347 E -123 0.299097290391 G -124 0.230673109979 G -125 0.184553948987 K -126 0.173394587175 S -127 0.154841969403 G -128 0.170737812287 K -129 0.20609752409 A -133 0.127080429152 R -134 0.127080429152 A -135 0.134617312429 A -136 0.233150396909 S -137 0.368626417693 M -138 0.565923972627 D -139 0.506302539041 S -140 0.442447958304 S -141 0.359308203761 S -142 0.324377577067 K -143 0.294735442129 L -144 0.254316365394 L -145 0.216178754653 R -146 0.166392386857 G -147 0.118325641622 R -148 0.0824512144512 S -149 0.0617421670182 K -150 0.0617421670182 A - -pH -6.30 diff --git a/train_model/shifts/4679.tab b/train_model/shifts/4679.tab deleted file mode 100644 index 45c18fc..0000000 --- a/train_model/shifts/4679.tab +++ /dev/null @@ -1,1073 +0,0 @@ -REMARK 4 F N 121.430 19.367 11.210 -REMARK 4 F HN 8.040 19.367 11.210 -REMARK 4 F CA 58.660 19.367 11.210 -REMARK 4 F HA 4.320 19.367 11.210 -REMARK 4 F CB 43.300 19.367 11.210 -REMARK 5 P CA 64.330 24.510 11.210 -REMARK 5 P HA 4.410 24.510 11.210 -REMARK 5 P CB 31.700 24.510 11.210 -REMARK 5 P CG 28.100 24.510 11.210 -REMARK 5 P C 177.210 24.510 11.210 -REMARK 6 R N 116.090 23.433 11.210 -REMARK 6 R HN 8.480 23.433 11.210 -REMARK 6 R CA 57.700 23.433 11.210 -REMARK 6 R HA 3.995 23.433 11.210 -REMARK 6 R CB 28.070 23.433 11.210 -REMARK 6 R CG 32.900 23.433 11.210 -REMARK 6 R C 175.830 23.433 11.210 -REMARK 7 T N 114.350 20.927 11.210 -REMARK 7 T HN 8.410 20.927 11.210 -REMARK 7 T CA 62.620 20.927 11.210 -REMARK 7 T HA 3.865 20.927 11.210 -REMARK 7 T CB 67.460 20.927 11.210 -REMARK 7 T C 173.830 20.927 11.210 -REMARK 8 L N 122.690 22.653 11.210 -REMARK 8 L HN 6.890 22.653 11.210 -REMARK 8 L CA 54.700 22.653 11.210 -REMARK 8 L HA 4.290 22.653 11.210 -REMARK 8 L CB 42.220 22.653 11.210 -REMARK 8 L CG 26.500 22.653 11.210 -REMARK 8 L C 175.800 22.653 11.210 -REMARK 11 S CA 58.440 19.270 11.210 -REMARK 11 S HA 4.650 19.270 11.210 -REMARK 11 S CB 63.520 19.270 11.210 -REMARK 11 S C 172.830 19.270 11.210 -REMARK 89 G N 106.900 18.050 11.210 -REMARK 89 G HN 5.570 18.050 11.210 -REMARK 89 G CA 44.170 18.050 11.210 -REMARK 92 Y CA 59.130 19.997 11.210 -REMARK 92 Y HA 4.510 19.997 11.210 -REMARK 92 Y CB 35.970 19.997 11.210 -REMARK 92 Y C 175.040 19.997 11.210 -REMARK 109 K N 124.730 19.220 11.210 -REMARK 109 K HN 7.840 19.220 11.210 -REMARK 109 K CA 55.545 19.220 11.210 -REMARK 109 K HA 4.305 19.220 11.210 -REMARK 109 K CB 32.090 19.220 11.210 -REMARK 109 K CG 24.900 19.220 11.210 -REMARK 109 K C 175.140 19.220 11.210 -REMARK 110 G N 109.890 18.950 11.210 -REMARK 110 G HN 7.910 18.950 11.210 -REMARK 110 G CA 44.855 18.950 11.210 -REMARK 110 G HA3 3.785 18.950 11.210 -REMARK 110 G HA2 3.390 18.950 11.210 -REMARK 110 G C 173.280 18.950 11.210 -REMARK 144 T CA 61.300 26.370 11.210 -REMARK 144 T HA 4.240 26.370 11.210 -REMARK 144 T CB 69.730 26.370 11.210 -REMARK 144 T C 174.330 26.370 11.210 -REMARK 149 F CA 59.260 23.317 11.210 -REMARK 149 F HA 4.310 23.317 11.210 -REMARK 149 F CB 40.260 23.317 11.210 -REMARK 149 F C 174.040 23.317 11.210 - -DATA SEQUENCE YNVFPRTLKW SKMNLTYRIV NYTPDMTHSE VEKAFKKAFK VWSDVTPLNF -DATA SEQUENCE TRLHDGIADI MISFGIKEHG DFYPFDGPSG LLAHAFPPGP NYGGDAHFDD -DATA SEQUENCE DETWTSSSKG YNLFLVAAHE FGHSLGLDHS KDPGALMFPI YTYTGKSHFM -DATA SEQUENCE LPDDDVQGIQ SLYGP -DATA SEQUENCE LPDDDVQGIQ SLYGP - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 Y CA 55.580 - 1 Y HA 4.320 - 1 Y CB 38.090 - 1 Y C 171.710 - 2 N N 118.950 - 2 N HN 9.800 - 2 N CA 53.400 - 2 N HA 5.070 - 2 N CB 43.300 - 2 N C 173.320 - 3 V N 115.480 - 3 V HN 8.400 - 3 V CA 59.820 - 3 V HA 4.745 - 3 V CB 32.530 - 3 V C 176.370 - 9 K N 116.620 - 9 K HN 7.850 - 9 K CA 55.020 - 9 K HA 4.505 - 9 K CB 34.600 - 9 K CG 22.900 - 9 K C 175.580 - 10 W N 122.800 - 10 W HN 8.200 - 10 W CA 57.920 - 10 W HA 4.600 - 10 W CB 30.410 - 12 K N 119.050 - 12 K HN 7.520 - 12 K CA 54.085 - 12 K HA 4.745 - 12 K CB 34.530 - 12 K CG 23.600 - 12 K C 173.500 - 13 M N 113.970 - 13 M HN 8.190 - 13 M CA 54.315 - 13 M HA 4.505 - 13 M CB 33.940 - 13 M CG 33.300 - 13 M C 174.420 - 14 N N 115.810 - 14 N HN 7.360 - 14 N CA 51.800 - 14 N HA 4.870 - 14 N CB 37.930 - 14 N C 173.400 - 15 L N 124.630 - 15 L HN 8.050 - 15 L CA 53.215 - 15 L HA 4.530 - 15 L CB 44.850 - 15 L CG 27.700 - 15 L C 177.270 - 16 T N 112.470 - 16 T HN 9.390 - 16 T CA 58.120 - 16 T HA 5.565 - 16 T CB 72.940 - 16 T C 174.220 - 17 Y N 117.500 - 17 Y HN 8.650 - 17 Y CA 54.810 - 17 Y HA 5.640 - 17 Y CB 42.570 - 17 Y C 172.040 - 18 R N 119.370 - 18 R HN 8.240 - 18 R CA 55.095 - 18 R HA 4.545 - 18 R CB 34.330 - 18 R CG 28.400 - 18 R C 173.530 - 19 I N 128.620 - 19 I HN 8.830 - 19 I CA 61.315 - 19 I HA 4.165 - 19 I CB 37.430 - 19 I C 174.940 - 20 V N 130.200 - 20 V HN 9.660 - 20 V CA 66.495 - 20 V HA 3.485 - 20 V CB 32.250 - 20 V C 175.510 - 21 N N 115.550 - 21 N HN 7.780 - 21 N CA 51.335 - 21 N HA 4.710 - 21 N CB 39.180 - 21 N C 181.990 - 22 Y N 111.730 - 22 Y HN 8.160 - 22 Y CA 57.620 - 22 Y HA 4.450 - 22 Y CB 41.220 - 22 Y C 175.390 - 23 T N 110.770 - 23 T HN 7.610 - 23 T HA 4.980 - 23 T CB 67.500 - 24 P CA 63.190 - 24 P HA 4.750 - 24 P CB 31.710 - 24 P CG 26.800 - 24 P C 177.410 - 25 D N 121.850 - 25 D HN 8.940 - 25 D CA 55.980 - 25 D HA 4.175 - 25 D CB 41.740 - 25 D C 175.560 - 26 M N 114.310 - 26 M HN 7.240 - 26 M CA 53.480 - 26 M HA 4.765 - 26 M CB 40.610 - 26 M CG 32.100 - 26 M C 174.790 - 27 T N 110.320 - 27 T HN 8.580 - 27 T CA 61.580 - 27 T HA 4.440 - 27 T CB 70.420 - 28 H CA 58.760 - 28 H HA 4.260 - 28 H CB 28.370 - 28 H C 177.790 - 29 S N 112.510 - 29 S HN 8.590 - 29 S CA 61.300 - 29 S HA 4.380 - 29 S CB 62.550 - 29 S C 177.310 - 30 E N 121.820 - 30 E HN 7.720 - 30 E CA 59.530 - 30 E HA 4.020 - 30 E CB 30.340 - 30 E CG 37.700 - 30 E C 179.880 - 31 V N 122.530 - 31 V HN 8.090 - 31 V CA 66.885 - 31 V HA 3.225 - 31 V CB 32.020 - 31 V C 176.720 - 32 E N 117.520 - 32 E HN 8.510 - 32 E CA 59.905 - 32 E HA 4.010 - 32 E CB 29.140 - 32 E CG 37.300 - 32 E C 180.020 - 33 K N 119.810 - 33 K HN 8.440 - 33 K CA 59.345 - 33 K HA 4.095 - 33 K CB 32.850 - 33 K CG 25.300 - 33 K C 178.300 - 34 A N 122.580 - 34 A HN 7.840 - 34 A CA 55.625 - 34 A HA 4.195 - 34 A CB 17.653 - 34 A C 180.050 - 35 F N 113.820 - 35 F HN 7.930 - 35 F CA 58.770 - 35 F HA 4.680 - 35 F CB 37.180 - 35 F C 177.270 - 36 K N 120.030 - 36 K HN 8.490 - 36 K CA 60.815 - 36 K HA 4.185 - 36 K CB 33.020 - 36 K CG 25.200 - 36 K C 180.020 - 37 K N 119.810 - 37 K HN 8.440 - 37 K CA 59.780 - 37 K HA 4.080 - 37 K CB 32.790 - 37 K CG 25.400 - 37 K C 178.680 - 38 A N 123.370 - 38 A HN 8.380 - 38 A CA 55.720 - 38 A HA 4.255 - 38 A CB 19.343 - 38 A C 178.290 - 39 F N 114.330 - 39 F HN 8.120 - 39 F CA 63.050 - 39 F HA 4.225 - 39 F CB 38.830 - 39 F C 178.410 - 40 K N 120.850 - 40 K HN 7.850 - 40 K CA 58.340 - 40 K HA 4.625 - 40 K CB 32.820 - 40 K CG 25.400 - 40 K C 177.490 - 41 V N 112.930 - 41 V HN 7.350 - 41 V CA 65.070 - 41 V HA 3.955 - 41 V CB 31.230 - 41 V C 176.840 - 42 W N 116.240 - 42 W HN 6.860 - 42 W CA 57.740 - 42 W HA 4.920 - 42 W CB 30.910 - 42 W C 180.620 - 43 S N 117.460 - 43 S HN 9.170 - 43 S CA 61.515 - 43 S HA 4.395 - 43 S CB 63.330 - 43 S C 176.700 - 44 D N 120.600 - 44 D HN 8.680 - 44 D CA 56.820 - 44 D HA 4.760 - 44 D CB 41.130 - 44 D C 178.010 - 45 V N 107.760 - 45 V HN 7.150 - 45 V CA 60.395 - 45 V HA 5.015 - 45 V CB 32.570 - 45 V C 173.800 - 46 T N 109.230 - 46 T HN 7.400 - 46 T CA 60.460 - 46 T HA 5.670 - 46 T CB 72.400 - 46 T C 173.840 - 47 P CA 62.310 - 47 P HA 4.930 - 47 P CB 31.040 - 47 P CG 27.700 - 47 P C 176.670 - 48 L N 117.260 - 48 L HN 7.240 - 48 L CA 55.270 - 48 L HA 4.315 - 48 L CB 43.730 - 48 L CG 27.400 - 48 L C 176.570 - 49 N N 117.850 - 49 N HN 8.180 - 49 N CA 52.175 - 49 N HA 4.740 - 49 N CB 42.810 - 49 N C 172.110 - 50 F N 118.930 - 50 F HN 8.370 - 50 F CA 56.625 - 50 F HA 5.195 - 50 F CB 41.590 - 50 F C 175.610 - 51 T N 120.150 - 51 T HN 8.520 - 51 T CA 61.550 - 51 T HA 4.440 - 51 T CB 71.470 - 51 T C 171.780 - 52 R N 128.510 - 52 R HN 8.520 - 52 R CA 55.290 - 52 R HA 3.340 - 52 R CB 30.940 - 52 R CG 27.700 - 52 R C 175.270 - 53 L N 127.050 - 53 L HN 8.980 - 53 L CA 52.980 - 53 L HA 4.680 - 53 L CB 44.220 - 53 L CG 27.100 - 54 H CA 57.380 - 54 H HA 4.460 - 54 H CB 31.540 - 54 H C 174.010 - 55 D N 117.000 - 55 D HN 7.680 - 55 D CA 52.520 - 55 D HA 4.625 - 55 D CB 43.890 - 55 D C 174.670 - 56 G N 106.850 - 56 G HN 8.320 - 56 G CA 44.485 - 56 G HA3 4.120 - 56 G HA2 3.800 - 56 G C 172.840 - 57 I N 118.920 - 57 I HN 8.220 - 57 I CA 60.460 - 57 I HA 4.155 - 57 I CB 37.380 - 57 I C 175.000 - 58 A N 131.480 - 58 A HN 7.940 - 58 A CA 49.070 - 58 A HA 4.545 - 58 A CB 22.670 - 58 A C 176.970 - 59 D N 121.150 - 59 D HN 8.320 - 59 D CA 58.600 - 59 D HA 4.410 - 59 D CB 41.180 - 59 D C 177.420 - 60 I N 123.890 - 60 I HN 8.850 - 60 I CA 61.235 - 60 I HA 4.165 - 60 I CB 39.100 - 60 I C 174.170 - 61 M N 126.960 - 61 M HN 7.480 - 61 M CA 53.845 - 61 M HA 4.950 - 61 M CB 32.850 - 61 M C 176.740 - 62 I N 128.080 - 62 I HN 9.090 - 62 I CA 60.820 - 62 I HA 5.415 - 62 I CB 40.690 - 62 I C 174.400 - 63 S N 117.760 - 63 S HN 8.820 - 63 S CA 56.835 - 63 S HA 5.175 - 63 S CB 66.590 - 63 S C 172.360 - 64 F N 120.720 - 64 F HN 9.930 - 64 F CA 56.330 - 64 F HA 5.535 - 64 F CB 41.860 - 64 F C 177.190 - 65 G N 109.540 - 65 G HN 9.030 - 65 G CA 44.515 - 65 G HA3 4.840 - 65 G HA2 3.600 - 66 I N 116.480 - 66 I HN 8.430 - 66 I CA 59.705 - 66 I HA 4.810 - 66 I CB 42.200 - 66 I C 174.420 - 67 K N 121.550 - 67 K HN 9.850 - 67 K CA 57.365 - 67 K HA 3.845 - 67 K CB 30.290 - 67 K CG 25.400 - 67 K C 177.660 - 68 E N 127.760 - 68 E HN 8.180 - 68 E CA 57.750 - 68 E HA 4.310 - 68 E CB 28.500 - 68 E C 174.760 - 74 P CA 63.040 - 74 P HA 4.370 - 74 P CB 31.560 - 74 P C 178.360 - 75 F N 118.280 - 75 F HN 7.970 - 75 F CA 56.875 - 75 F HA 4.795 - 75 F CB 38.140 - 75 F C 175.880 - 76 D N 116.110 - 76 D HN 8.350 - 76 D CA 53.405 - 76 D HA 4.735 - 76 D CB 41.930 - 76 D C 177.370 - 77 G N 110.040 - 77 G HN 8.680 - 77 G CA 43.960 - 77 G HA3 4.470 - 78 P CA 63.900 - 78 P HA 4.050 - 78 P CB 31.700 - 78 P CG 27.700 - 79 S N 124.750 - 79 S HN 13.020 - 79 S CA 58.430 - 79 S HA 3.560 - 79 S CB 63.080 - 79 S C 174.390 - 80 G N 111.490 - 80 G HN 8.360 - 80 G CA 46.345 - 80 G HA3 4.020 - 80 G HA2 3.410 - 80 G C 173.600 - 81 L N 130.140 - 81 L HN 10.060 - 81 L CA 56.430 - 81 L HA 3.715 - 81 L CB 41.260 - 81 L CG 27.300 - 81 L C 177.310 - 82 L N 127.580 - 82 L HN 7.980 - 82 L CA 55.855 - 82 L HA 4.300 - 82 L CB 43.660 - 82 L CG 25.500 - 82 L C 175.520 - 83 A N 114.260 - 83 A HN 6.780 - 83 A CA 51.220 - 83 A HA 4.535 - 83 A CB 21.990 - 83 A C 174.960 - 84 H N 116.650 - 84 H HN 8.980 - 84 H CA 54.075 - 84 H HA 5.145 - 84 H CB 31.290 - 84 H C 171.370 - 85 A N 121.150 - 85 A HN 8.320 - 85 A CA 50.250 - 85 A HA 5.085 - 85 A CB 23.330 - 85 A C 176.560 - 86 F N 120.870 - 86 F HN 8.100 - 86 F CA 54.840 - 86 F HA 4.640 - 86 F CB 41.100 - 88 P CA 64.180 - 88 P HA 3.110 - 88 P CB 31.670 - 88 P C 174.490 - 93 G N 105.390 - 93 G HN 7.820 - 93 G CA 47.245 - 93 G HA3 3.280 - 93 G HA2 3.860 - 93 G C 175.050 - 94 G N 119.870 - 94 G HN 8.020 - 94 G CA 46.815 - 94 G HA3 4.720 - 94 G HA2 4.290 - 94 G C 171.710 - 95 D N 122.740 - 95 D HN 8.600 - 95 D CA 55.980 - 95 D HA 4.610 - 95 D CB 40.180 - 95 D C 173.280 - 96 A N 118.410 - 96 A HN 7.900 - 96 A CA 50.995 - 96 A HA 4.970 - 96 A CB 22.720 - 96 A C 174.720 - 97 H N 120.970 - 97 H HN 9.050 - 97 H CA 50.800 - 97 H HA 5.930 - 97 H CB 34.710 - 97 H C 173.640 - 98 F N 121.970 - 98 F HN 8.820 - 98 F CA 56.920 - 98 F HA 4.220 - 98 F CB 42.030 - 98 F C 173.930 - 99 D N 122.960 - 99 D HN 8.030 - 99 D CA 53.880 - 99 D HA 3.880 - 99 D CB 40.960 - 99 D C 179.190 - 100 D N 128.980 - 100 D HN 10.200 - 100 D CA 53.385 - 100 D HA 5.580 - 100 D CB 40.890 - 100 D C 179.490 - 101 D N 123.840 - 101 D HN 9.350 - 101 D CA 56.575 - 101 D HA 4.980 - 101 D CB 39.060 - 101 D C 177.770 - 102 E N 114.890 - 102 E HN 7.340 - 102 E CA 53.115 - 102 E HA 4.780 - 102 E CB 27.030 - 102 E CG 34.300 - 102 E C 177.480 - 103 T N 122.130 - 103 T HN 8.140 - 103 T CA 61.645 - 103 T HA 4.330 - 103 T CB 68.760 - 103 T C 172.140 - 104 W N 132.110 - 104 W HN 9.590 - 104 W CA 56.100 - 104 W HA 5.265 - 104 W CB 31.130 - 104 W C 176.340 - 105 T N 113.210 - 105 T HN 8.780 - 105 T CA 59.980 - 105 T HA 4.955 - 105 T CB 71.410 - 105 T C 174.400 - 106 S N 115.700 - 106 S HN 8.600 - 106 S CA 57.645 - 106 S HA 4.930 - 106 S CB 63.940 - 106 S C 174.930 - 107 S N 121.210 - 107 S HN 8.970 - 107 S CA 56.940 - 107 S HA 4.950 - 107 S CB 65.020 - 107 S C 172.770 - 108 S CA 57.990 - 108 S HA 4.020 - 108 S CB 63.990 - 108 S C 174.800 - 111 Y N 122.160 - 111 Y HN 8.320 - 111 Y CA 58.320 - 111 Y HA 4.055 - 111 Y CB 40.400 - 111 Y C 173.770 - 112 N N 123.610 - 112 N HN 8.520 - 112 N CA 54.500 - 112 N HA 4.960 - 112 N CB 40.860 - 112 N C 175.050 - 113 L N 129.760 - 113 L HN 8.680 - 113 L CA 58.190 - 113 L HA 4.340 - 113 L CB 41.890 - 113 L CG 26.800 - 113 L C 176.650 - 114 F N 118.460 - 114 F HN 8.560 - 114 F CA 60.585 - 114 F HA 4.015 - 114 F CB 37.540 - 114 F C 174.960 - 115 L N 120.370 - 115 L HN 8.120 - 115 L CA 57.785 - 115 L HA 3.185 - 115 L CB 43.350 - 115 L CG 27.200 - 115 L C 178.840 - 116 V N 115.550 - 116 V HN 7.800 - 116 V CA 65.860 - 116 V HA 4.130 - 116 V CB 32.040 - 116 V C 178.580 - 117 A N 122.040 - 117 A HN 9.340 - 117 A CA 55.265 - 117 A HA 3.540 - 117 A CB 17.753 - 117 A C 176.750 - 118 A N 118.970 - 118 A HN 8.600 - 118 A CA 56.590 - 118 A HA 3.805 - 118 A CB 17.083 - 118 A C 179.820 - 119 H N 117.830 - 119 H HN 7.530 - 119 H CA 58.855 - 119 H HA 4.600 - 119 H CB 28.740 - 119 H C 176.480 - 120 E N 118.070 - 120 E HN 9.190 - 120 E CA 58.825 - 120 E HA 3.990 - 120 E CB 28.020 - 120 E CG 33.800 - 120 E C 178.140 - 121 F N 116.900 - 121 F HN 9.120 - 121 F CA 55.750 - 121 F HA 4.860 - 121 F CB 36.020 - 121 F C 177.610 - 122 G N 108.900 - 122 G HN 7.810 - 122 G CA 48.490 - 122 G HA3 4.175 - 122 G HA2 2.510 - 122 G C 177.480 - 123 H N 121.710 - 123 H HN 7.320 - 123 H CA 57.615 - 123 H HA 5.545 - 123 H CB 28.180 - 123 H C 179.480 - 124 S N 116.950 - 124 S HN 9.000 - 124 S CA 63.090 - 124 S HA 4.720 - 124 S C 175.420 - 125 L N 114.710 - 125 L HN 7.600 - 125 L CA 55.085 - 125 L HA 4.670 - 125 L CB 43.560 - 125 L CG 26.200 - 125 L C 178.060 - 126 G N 108.140 - 126 G HN 8.400 - 126 G CA 45.175 - 126 G HA3 5.060 - 126 G HA2 3.580 - 126 G C 172.780 - 127 L N 120.660 - 127 L HN 8.900 - 127 L CA 54.550 - 127 L HA 4.685 - 127 L CB 41.930 - 127 L CG 26.800 - 127 L C 175.400 - 128 D N 123.400 - 128 D HN 8.230 - 128 D CA 50.320 - 128 D HA 4.035 - 128 D CB 42.510 - 128 D C 174.940 - 129 H N 117.000 - 129 H HN 9.060 - 129 H CA 57.295 - 129 H HA 5.000 - 129 H CB 29.060 - 129 H C 175.520 - 130 S N 115.710 - 130 S HN 6.990 - 130 S CA 56.455 - 130 S HA 4.215 - 130 S CB 64.350 - 130 S C 175.050 - 131 K N 122.260 - 131 K HN 8.510 - 131 K CA 56.160 - 131 K HA 4.625 - 131 K CB 32.510 - 131 K CG 25.500 - 131 K C 175.800 - 132 D N 124.640 - 132 D HN 8.860 - 132 D CA 51.310 - 132 D HA 4.750 - 132 D CB 41.300 - 132 D C 174.170 - 133 P CA 62.580 - 133 P HA 4.170 - 133 P CB 31.680 - 133 P CG 27.100 - 133 P C 171.780 - 134 G N 106.340 - 134 G HN 8.520 - 134 G CA 44.505 - 134 G HA3 4.175 - 134 G HA2 3.560 - 134 G C 173.440 - 135 A N 124.740 - 135 A HN 8.050 - 135 A CA 51.990 - 135 A HA 4.610 - 135 A CB 20.040 - 135 A C 177.280 - 136 L N 132.780 - 136 L HN 12.170 - 136 L CA 58.050 - 136 L HA 4.540 - 136 L CB 42.080 - 136 L CG 27.800 - 136 L C 181.320 - 137 M N 114.320 - 137 M HN 9.090 - 137 M CA 53.195 - 137 M HA 4.635 - 137 M CB 27.160 - 137 M CG 30.600 - 137 M C 177.670 - 138 F N 128.050 - 138 F HN 8.060 - 138 F CA 57.340 - 138 F HA 4.890 - 138 F CB 40.070 - 138 F C 176.880 - 139 P CA 63.260 - 139 P HA 3.650 - 139 P CB 27.550 - 139 P C 172.630 - 140 I N 118.840 - 140 I HN 7.520 - 140 I CA 60.055 - 140 I HA 4.640 - 140 I CB 40.590 - 140 I C 175.420 - 141 Y N 127.420 - 141 Y HN 9.210 - 141 Y CA 59.075 - 141 Y HA 4.915 - 141 Y CB 38.750 - 141 Y C 174.480 - 142 T N 126.210 - 142 T HN 8.810 - 142 T CA 61.285 - 142 T HA 4.265 - 142 T CB 70.800 - 142 T C 172.140 - 143 Y N 126.010 - 143 Y HN 8.510 - 143 Y CA 58.730 - 143 Y HA 4.310 - 143 Y CB 39.370 - 143 Y C 175.320 - 145 G N 110.170 - 145 G HN 7.240 - 145 G CA 45.785 - 145 G HA3 3.920 - 145 G HA2 3.770 - 145 G C 174.210 - 146 K N 120.090 - 146 K HN 7.700 - 146 K CA 56.490 - 146 K HA 4.320 - 146 K CB 33.000 - 146 K CG 24.800 - 146 K C 176.800 - 150 M N 126.880 - 150 M HN 7.250 - 150 M CA 53.440 - 150 M HA 4.370 - 150 M CB 34.670 - 150 M CG 31.500 - 150 M C 173.800 - 151 L N 127.220 - 151 L HN 8.400 - 151 L CA 53.320 - 151 L HA 4.140 - 151 L CB 42.940 - 151 L CG 25.000 - 151 L C 174.220 - 152 P CA 62.890 - 152 P HA 4.360 - 152 P CB 33.160 - 152 P CG 28.700 - 152 P C 176.200 - 153 D N 120.680 - 153 D HN 8.400 - 153 D CA 57.950 - 153 D HA 4.330 - 153 D CB 41.240 - 153 D C 178.020 - 154 D N 116.790 - 154 D HN 8.900 - 154 D CA 58.815 - 154 D HA 4.430 - 154 D CB 43.830 - 154 D C 177.310 - 155 D N 114.540 - 155 D HN 7.150 - 155 D CA 56.525 - 155 D HA 4.810 - 155 D CB 43.640 - 155 D C 178.600 - 156 V N 119.350 - 156 V HN 7.950 - 156 V CA 66.955 - 156 V HA 3.575 - 156 V CB 31.780 - 156 V C 178.100 - 157 Q N 117.080 - 157 Q HN 8.720 - 157 Q CA 58.615 - 157 Q HA 3.905 - 157 Q CB 28.120 - 157 Q CG 34.300 - 157 Q C 179.870 - 158 G N 108.540 - 158 G HN 8.280 - 158 G CA 46.650 - 158 G HA3 2.920 - 158 G HA2 1.930 - 158 G C 176.350 - 159 I N 125.320 - 159 I HN 9.020 - 159 I CA 61.185 - 159 I HA 4.415 - 159 I CB 38.700 - 159 I C 178.450 - 160 Q N 122.360 - 160 Q HN 8.570 - 160 Q CA 58.400 - 160 Q HA 4.230 - 160 Q CB 26.860 - 160 Q CG 34.600 - 160 Q C 179.430 - 161 S N 119.650 - 161 S HN 7.950 - 161 S CA 61.765 - 161 S HA 4.270 - 161 S CB 61.100 - 161 S C 175.020 - 162 L N 120.860 - 162 L HN 6.780 - 162 L CA 56.485 - 162 L HA 4.205 - 162 L CB 44.610 - 162 L CG 25.300 - 162 L C 177.680 - 163 Y N 113.970 - 163 Y HN 7.650 - 163 Y CA 58.880 - 163 Y HA 4.790 - 163 Y CB 41.180 - 163 Y C 175.770 - 164 G N 109.540 - 164 G HN 8.350 - 164 G CA 44.480 - 164 G HA3 4.340 - 164 G HA2 4.080 - -S2 -1 0.875168683718 Y -2 0.877498639477 N -3 0.883309766062 V -9 0.796570443036 K -10 0.803076523331 W -12 0.858917059195 K -13 0.848282059168 M -14 0.851747489152 N -15 0.867458209461 L -16 0.907260148171 T -17 0.914787710906 Y -18 0.896758132309 R -19 0.886156393602 I -20 0.885562797199 V -21 0.885003917562 N -22 0.842192778882 Y -23 0.818481471751 T -24 0.817929422959 P -25 0.849173163595 D -26 0.871459762127 M -27 0.873435593304 T -28 0.886579497152 H -29 0.892299897972 S -30 0.909120945968 E -31 0.90841317217 V -32 0.9049490022 E -33 0.878224418042 K -34 0.865746831783 A -35 0.857365567443 F -36 0.86650315448 K -37 0.872057034369 K -38 0.873945322601 A -39 0.877912125233 F -40 0.873283390611 K -41 0.873274815531 V -42 0.876560591351 W -43 0.888934513875 S -44 0.904522851375 D -45 0.911072304901 V -46 0.892624726158 T -47 0.85231485948 P -48 0.813709002276 L -49 0.805213062856 N -50 0.821342607848 F -51 0.845781128555 T -52 0.85719371809 R -53 0.847974585763 L -54 0.82329141819 H -55 0.783275944676 D -56 0.77082854993 G -57 0.792025042849 I -58 0.836562499814 A -59 0.865064696681 D -60 0.867488727297 I -61 0.875329322062 M -62 0.890065378063 I -63 0.896574127779 S -64 0.894351793081 F -65 0.882587873373 G -66 0.874076223363 I -67 0.85062438282 K -68 0.825757764265 E -74 0.713976474988 P -75 0.731216530372 F -76 0.772672955221 D -77 0.823117378104 G -78 0.858991659164 P -79 0.873008035593 S -80 0.84308937895 G -81 0.84436987937 L -82 0.842770055227 L -83 0.875323005994 A -84 0.865937402629 H -85 0.855274049505 A -86 0.840661742139 F -88 0.881085091355 P -93 0.859233505234 G -94 0.88447803706 G -95 0.901317494444 D -96 0.913135594679 A -97 0.915712849889 H -98 0.912632996815 F -99 0.915156422287 D -100 0.917052992243 D -101 0.906435231689 D -102 0.888546580767 E -103 0.864799679617 T -104 0.853988363755 W -105 0.845894006244 T -106 0.834828137893 S -107 0.82189034108 S -108 0.79279372405 S -111 0.777799981557 Y -112 0.793180547756 N -113 0.833775882326 L -114 0.865787977646 F -115 0.892944322229 L -116 0.898735898117 V -117 0.901366670448 A -118 0.898955106859 A -119 0.892776414914 H -120 0.89676599976 E -121 0.905973867652 F -122 0.919784391885 G -123 0.913503248222 H -124 0.88457624171 S -125 0.852549189773 L -126 0.838219343831 G -127 0.837448303633 L -128 0.840719057859 D -129 0.806885357438 H -130 0.775068735228 S -131 0.768150515661 K -132 0.791140333268 D -133 0.81262624268 P -134 0.826665519793 G -135 0.849335915295 A -136 0.886802015998 L -137 0.900302702299 M -138 0.893774055577 F -139 0.876441749524 P -140 0.854095353052 I -141 0.829771099336 Y -142 0.793861379318 T -143 0.715001413941 Y -145 0.4732984346 G -146 0.445147743364 K -150 0.802771056148 M -151 0.801758914882 L -152 0.822026706764 P -153 0.878557323305 D -154 0.911460575208 D -155 0.918617618648 D -156 0.917592076958 V -157 0.915014558173 Q -158 0.91075506983 G -159 0.883975812571 I -160 0.858868079142 Q -161 0.827963616574 S -162 0.794531057552 L -163 0.752535124218 Y -164 0.728541550605 G - -pH -6.50 diff --git a/train_model/shifts/4704.tab b/train_model/shifts/4704.tab deleted file mode 100644 index 6d2c59c..0000000 --- a/train_model/shifts/4704.tab +++ /dev/null @@ -1,881 +0,0 @@ -REMARK 74 S HN 8.570 17.073 10.200 -REMARK 74 S CA 57.800 17.073 10.200 -REMARK 74 S CB 62.000 17.073 10.200 -REMARK 74 S N 110.776 17.073 10.200 -REMARK 116 P CA 63.000 16.437 10.200 -REMARK 116 P CB 31.400 16.437 10.200 -REMARK 117 S HN 8.640 16.943 10.200 -REMARK 117 S CA 56.500 16.943 10.200 -REMARK 117 S CB 68.200 16.943 10.200 -REMARK 117 S N 115.976 16.943 10.200 -REMARK 119 D HN 7.210 18.010 10.200 -REMARK 119 D CA 54.100 18.010 10.200 -REMARK 119 D CB 42.100 18.010 10.200 -REMARK 119 D N 120.076 18.010 10.200 -REMARK 120 G HN 7.210 20.363 10.200 -REMARK 120 G CA 45.100 20.363 10.200 -REMARK 120 G N 108.676 20.363 10.200 -REMARK 121 D HN 8.110 20.560 10.200 -REMARK 121 D CA 55.300 20.560 10.200 -REMARK 121 D CB 41.500 20.560 10.200 -REMARK 121 D N 118.476 20.560 10.200 -REMARK 122 R HN 8.260 18.260 10.200 -REMARK 122 R CA 55.400 18.260 10.200 -REMARK 122 R CB 30.700 18.260 10.200 -REMARK 122 R N 120.976 18.260 10.200 -REMARK 161 G HN 7.080 17.013 10.200 -REMARK 161 G CA 45.500 17.013 10.200 -REMARK 161 G N 105.976 17.013 10.200 -REMARK 162 S HN 7.460 19.370 10.200 -REMARK 162 S CA 58.700 19.370 10.200 -REMARK 162 S CB 64.600 19.370 10.200 -REMARK 162 S N 109.776 19.370 10.200 -REMARK 163 N HN 7.750 17.717 10.200 -REMARK 163 N CA 51.800 17.717 10.200 -REMARK 163 N CB 40.200 17.717 10.200 -REMARK 163 N N 121.676 17.717 10.200 - -DATA SEQUENCE ASTDYWQNWT DGGGIVNAVN GSGGNYSVNW SNTGNFVVGK GWTTGSPFRT -DATA SEQUENCE INYNAGVWAP NGNGYLTLYG WTRSPLIEYY VVDSWGTYRP TGTYKGTVKS -DATA SEQUENCE DGGTYDIYTT TRYNAPSIDG DRTTFTQYWS VRQTKRPTGS NATITFSNHV -DATA SEQUENCE NAWKSHGMNL GSNWAYQVMA TEGYQSSGSS NVTVW - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 T HN 8.370 - 3 T CA 61.700 - 3 T CB 69.700 - 3 T N 115.476 - 4 D HN 8.020 - 4 D CA 53.600 - 4 D CB 42.300 - 4 D N 119.576 - 5 Y HN 7.840 - 5 Y CA 58.400 - 5 Y CB 42.300 - 5 Y N 121.376 - 6 W HN 7.400 - 6 W CA 54.600 - 6 W CB 32.900 - 6 W N 132.776 - 7 Q HN 8.130 - 7 Q CA 52.600 - 7 Q CB 30.000 - 7 Q N 128.076 - 8 N HN 7.980 - 8 N CA 52.600 - 8 N CB 37.300 - 8 N N 124.576 - 9 W HN 8.600 - 9 W CA 57.500 - 9 W CB 31.500 - 9 W N 126.676 - 10 T HN 7.100 - 10 T CA 57.800 - 10 T CB 70.500 - 10 T N 120.076 - 11 D HN 7.500 - 11 D CA 53.700 - 11 D CB 40.200 - 11 D N 123.276 - 12 G HN 8.440 - 12 G CA 44.800 - 12 G N 109.776 - 13 G HN 8.470 - 13 G CA 45.100 - 13 G N 110.176 - 14 G HN 8.480 - 14 G CA 46.400 - 14 G N 112.976 - 15 I HN 8.180 - 15 I CA 60.200 - 15 I CB 40.900 - 15 I N 121.876 - 16 V HN 8.460 - 16 V CA 62.500 - 16 V CB 33.100 - 16 V N 127.976 - 17 N HN 8.750 - 17 N CA 52.100 - 17 N CB 38.700 - 17 N N 126.976 - 18 A HN 8.790 - 18 A CA 50.100 - 18 A CB 22.100 - 18 A N 130.576 - 19 V HN 9.400 - 19 V CA 62.400 - 19 V CB 34.000 - 19 V N 125.276 - 20 N HN 8.350 - 20 N CA 51.800 - 20 N CB 35.600 - 20 N N 126.776 - 21 G HN 7.230 - 21 G CA 44.200 - 21 G N 113.876 - 22 S HN 8.300 - 22 S CA 58.800 - 22 S CB 63.800 - 22 S N 113.476 - 23 G HN 8.900 - 23 G CA 47.500 - 23 G N 114.276 - 24 G HN 9.300 - 24 G CA 46.100 - 24 G N 116.576 - 25 N HN 8.180 - 25 N CA 54.400 - 25 N CB 42.900 - 25 N N 119.676 - 26 Y HN 9.740 - 26 Y CA 57.800 - 26 Y CB 42.900 - 26 Y N 126.076 - 27 S HN 8.750 - 27 S CA 56.700 - 27 S CB 66.600 - 27 S N 112.176 - 28 V HN 9.180 - 28 V CA 61.200 - 28 V CB 34.900 - 28 V N 119.776 - 29 N HN 8.480 - 29 N CA 53.300 - 29 N CB 41.800 - 29 N N 126.876 - 30 W HN 9.160 - 30 W CA 55.900 - 30 W CB 33.000 - 30 W N 126.076 - 31 S HN 9.230 - 31 S CA 57.500 - 31 S CB 65.100 - 31 S N 116.876 - 32 N HN 8.320 - 32 N CA 54.400 - 32 N CB 37.700 - 32 N N 126.676 - 33 T HN 8.330 - 33 T CA 63.200 - 33 T CB 71.500 - 33 T N 106.676 - 34 G HN 7.610 - 34 G CA 46.500 - 34 G N 106.576 - 35 N HN 9.680 - 35 N CA 52.600 - 35 N CB 42.000 - 35 N N 128.376 - 36 F HN 7.760 - 36 F CB 41.800 - 36 F N 120.176 - 37 V HN 9.160 - 37 V CA 62.900 - 37 V CB 35.500 - 37 V N 120.476 - 38 V HN 8.600 - 38 V CA 58.700 - 38 V CB 36.700 - 38 V N 127.676 - 39 G HN 8.400 - 39 G CA 45.800 - 39 G N 109.276 - 40 K HN 6.440 - 40 K CA 54.800 - 40 K CB 38.700 - 40 K N 116.176 - 41 G HN 7.930 - 41 G CA 47.500 - 41 G N 108.776 - 42 W HN 9.610 - 42 W CA 59.900 - 42 W CB 32.600 - 42 W N 130.676 - 43 T HN 10.240 - 43 T CA 66.200 - 43 T CB 69.700 - 43 T N 124.176 - 44 T HN 8.500 - 44 T CA 60.600 - 44 T CB 70.300 - 44 T N 114.876 - 45 G HN 8.180 - 45 G CA 46.000 - 45 G N 110.576 - 46 S HN 6.820 - 46 S CA 52.300 - 46 S CB 65.700 - 46 S N 110.176 - 47 P CA 63.000 - 47 P CB 31.400 - 48 F HN 7.190 - 48 F CA 55.700 - 48 F CB 39.400 - 48 F N 113.976 - 49 R HN 6.580 - 49 R CA 57.100 - 49 R CB 31.600 - 49 R N 122.376 - 50 T HN 8.570 - 50 T CA 62.600 - 50 T CB 69.300 - 50 T N 125.176 - 51 I HN 8.700 - 51 I CA 62.400 - 51 I CB 40.100 - 51 I N 129.476 - 52 N HN 8.770 - 52 N CA 51.100 - 52 N CB 40.000 - 52 N N 126.876 - 53 Y HN 8.610 - 53 Y CA 56.900 - 53 Y CB 41.100 - 53 Y N 116.076 - 54 N HN 8.910 - 54 N CA 53.100 - 54 N CB 40.900 - 54 N N 117.276 - 55 A HN 9.670 - 55 A CA 50.300 - 55 A CB 18.200 - 55 A N 133.176 - 56 G HN 8.320 - 56 G CA 47.100 - 56 G N 116.676 - 57 V HN 8.200 - 57 V CA 62.500 - 57 V CB 35.800 - 57 V N 118.076 - 58 W HN 8.990 - 58 W CA 56.300 - 58 W CB 31.000 - 58 W N 128.276 - 59 A HN 8.050 - 59 A CA 49.700 - 59 A CB 18.400 - 59 A N 128.776 - 60 P CA 63.600 - 60 P CB 31.200 - 61 N HN 9.310 - 61 N CA 52.000 - 61 N CB 37.500 - 61 N N 125.676 - 62 G HN 8.130 - 62 G CA 44.400 - 62 G N 109.476 - 63 N HN 8.910 - 63 N CA 53.800 - 63 N CB 38.000 - 63 N N 123.776 - 64 G HN 8.040 - 64 G CA 46.400 - 64 G N 118.076 - 65 Y HN 9.680 - 65 Y CA 54.100 - 65 Y CB 42.600 - 65 Y N 118.676 - 66 L HN 7.950 - 66 L CA 54.200 - 66 L CB 40.700 - 66 L N 126.976 - 67 T HN 8.950 - 67 T CA 58.100 - 67 T CB 72.600 - 67 T N 122.176 - 68 L HN 9.310 - 68 L CA 56.100 - 68 L CB 43.300 - 68 L N 134.176 - 69 Y HN 9.620 - 69 Y CA 56.500 - 69 Y CB 43.400 - 69 Y N 133.476 - 70 G HN 6.400 - 70 G CA 45.600 - 70 G N 112.576 - 71 W HN 6.110 - 71 W CA 55.100 - 71 W CB 35.400 - 71 W N 111.076 - 72 T HN 9.130 - 72 T CA 60.700 - 72 T CB 72.900 - 72 T N 112.976 - 73 R HN 8.870 - 73 R CA 55.400 - 73 R CB 33.400 - 73 R N 117.176 - 75 P CA 63.200 - 75 P CB 34.800 - 76 L HN 7.760 - 76 L CA 54.900 - 76 L CB 42.600 - 76 L N 119.576 - 77 I HN 8.100 - 77 I CA 59.100 - 77 I CB 41.200 - 77 I N 130.276 - 78 E HN 7.420 - 78 E CA 52.900 - 78 E CB 32.100 - 78 E N 129.376 - 79 Y HN 7.710 - 79 Y CA 54.600 - 79 Y CB 42.500 - 79 Y N 123.176 - 80 Y HN 8.150 - 80 Y CA 57.000 - 80 Y CB 44.600 - 80 Y N 115.076 - 81 V HN 8.080 - 81 V CA 62.700 - 81 V CB 32.200 - 81 V N 120.576 - 82 V HN 9.630 - 82 V CA 62.900 - 82 V CB 33.900 - 82 V N 127.376 - 83 D HN 8.400 - 83 D CA 54.900 - 83 D CB 43.600 - 83 D N 129.076 - 84 S HN 8.230 - 84 S CA 57.600 - 84 S CB 57.600 - 84 S N 108.776 - 85 W HN 7.740 - 85 W CA 57.300 - 85 W CB 29.400 - 85 W N 120.076 - 86 G HN 9.340 - 86 G CA 45.100 - 86 G N 111.076 - 87 T HN 8.050 - 87 T CA 63.500 - 87 T CB 69.000 - 87 T N 118.076 - 88 Y HN 8.180 - 88 Y CA 56.700 - 88 Y CB 40.900 - 88 Y N 122.776 - 89 R HN 8.070 - 89 R CA 51.700 - 89 R CB 30.300 - 89 R N 132.976 - 90 P CA 63.000 - 90 P CB 30.300 - 91 T HN 6.030 - 91 T CA 58.700 - 91 T CB 72.000 - 91 T N 105.876 - 92 G HN 5.220 - 92 G CA 46.100 - 92 G N 107.676 - 93 T HN 9.020 - 93 T CA 64.200 - 93 T CB 68.600 - 93 T N 124.876 - 94 Y HN 9.090 - 94 Y CA 60.000 - 94 Y CB 39.200 - 94 Y N 131.176 - 95 K HN 8.470 - 95 K CA 53.900 - 95 K CB 33.500 - 95 K N 124.876 - 96 G HN 5.610 - 96 G CA 44.900 - 96 G N 103.776 - 97 T HN 8.130 - 97 T CA 60.200 - 97 T CB 74.300 - 97 T N 109.476 - 98 V HN 9.290 - 98 V CA 59.700 - 98 V CB 34.800 - 98 V N 120.176 - 99 K HN 8.510 - 99 K CA 54.900 - 99 K CB 33.000 - 99 K N 129.476 - 100 S HN 8.750 - 100 S CA 59.400 - 100 S CB 64.400 - 100 S N 117.176 - 101 D HN 9.660 - 101 D CA 55.800 - 101 D CB 41.700 - 101 D N 124.776 - 102 G HN 8.840 - 102 G CA 46.100 - 102 G N 106.076 - 103 G HN 8.230 - 103 G CA 43.400 - 103 G N 109.576 - 104 T HN 8.060 - 104 T CA 62.700 - 104 T CB 70.000 - 104 T N 116.676 - 105 Y HN 9.810 - 105 Y CA 56.100 - 105 Y CB 39.600 - 105 Y N 126.576 - 106 D HN 8.810 - 106 D CA 54.500 - 106 D CB 44.900 - 106 D N 122.376 - 107 I HN 8.450 - 107 I CA 59.600 - 107 I CB 39.400 - 107 I N 122.076 - 108 Y HN 9.190 - 108 Y CA 54.800 - 108 Y CB 43.400 - 108 Y N 123.376 - 109 T HN 8.360 - 109 T CA 60.000 - 109 T CB 71.800 - 109 T N 109.176 - 110 T HN 8.840 - 110 T CA 61.700 - 110 T CB 73.100 - 110 T N 114.976 - 111 T HN 8.490 - 111 T CA 62.400 - 111 T CB 71.400 - 111 T N 117.576 - 112 R HN 8.320 - 112 R CA 53.600 - 112 R CB 30.900 - 112 R N 126.276 - 113 Y HN 8.160 - 113 Y CA 56.700 - 113 Y CB 40.700 - 113 Y N 120.176 - 114 N HN 8.010 - 114 N CA 54.100 - 114 N CB 37.200 - 114 N N 121.476 - 115 A HN 9.310 - 115 A CA 50.100 - 115 A CB 22.000 - 115 A N 123.276 - 118 I HN 4.030 - 118 I CA 63.100 - 118 I CB 36.400 - 118 I N 112.776 - 123 T HN 9.030 - 123 T CA 60.600 - 123 T CB 72.400 - 123 T N 117.376 - 124 T HN 8.300 - 124 T CA 60.700 - 124 T CB 71.700 - 124 T N 118.776 - 125 F HN 8.160 - 125 F CA 56.000 - 125 F CB 39.700 - 125 F N 122.776 - 126 T HN 7.480 - 126 T CA 62.400 - 126 T CB 70.400 - 126 T N 117.176 - 127 Q HN 8.970 - 127 Q CA 53.000 - 127 Q CB 31.300 - 127 Q N 121.776 - 128 Y HN 8.080 - 128 Y CA 51.900 - 128 Y CB 37.700 - 128 Y N 122.576 - 129 W HN 8.640 - 129 W CA 56.100 - 129 W CB 32.500 - 129 W N 118.276 - 130 S HN 9.130 - 130 S CA 58.400 - 130 S CB 66.700 - 130 S N 120.576 - 131 V HN 10.280 - 131 V CA 61.500 - 131 V CB 35.100 - 131 V N 124.776 - 132 R HN 9.070 - 132 R CA 58.900 - 132 R CB 30.000 - 132 R N 136.776 - 133 Q HN 9.060 - 133 Q CA 60.300 - 133 Q CB 27.900 - 133 Q N 122.776 - 134 T HN 7.510 - 134 T CA 59.200 - 134 T CB 71.800 - 134 T N 106.576 - 135 K HN 8.590 - 135 K CA 58.700 - 135 K CB 32.500 - 135 K N 125.176 - 136 R HN 8.990 - 136 R CA 55.300 - 136 R CB 33.000 - 136 R N 127.276 - 137 P CA 63.800 - 137 P CB 32.000 - 138 T HN 8.510 - 138 T CA 60.700 - 138 T CB 70.300 - 138 T N 114.576 - 139 G HN 9.080 - 139 G CA 45.600 - 139 G N 114.076 - 140 S HN 7.470 - 140 S CA 56.300 - 140 S CB 65.400 - 140 S N 113.476 - 141 N HN 8.740 - 141 N CA 54.600 - 141 N CB 37.000 - 141 N N 122.376 - 142 A HN 9.400 - 142 A CA 51.000 - 142 A CB 21.000 - 142 A N 130.376 - 143 T HN 7.300 - 143 T CA 61.000 - 143 T CB 72.400 - 143 T N 112.176 - 144 I HN 9.540 - 144 I CA 61.300 - 144 I CB 40.900 - 144 I N 125.576 - 145 T HN 10.580 - 145 T CA 61.600 - 145 T CB 66.200 - 145 T N 131.976 - 146 F HN 7.600 - 146 F CA 60.200 - 146 F CB 39.300 - 146 F N 128.676 - 147 S HN 8.960 - 147 S CA 61.400 - 147 S CB 62.400 - 147 S N 114.776 - 148 N HN 7.250 - 148 N CA 55.200 - 148 N CB 36.000 - 148 N N 118.676 - 149 H HN 6.700 - 149 H CA 59.700 - 149 H CB 29.700 - 149 H N 122.476 - 150 V HN 7.170 - 150 V CA 66.700 - 150 V CB 31.400 - 150 V N 117.876 - 151 N HN 7.980 - 151 N CA 56.200 - 151 N CB 37.700 - 151 N N 116.876 - 152 A HN 7.360 - 152 A CA 55.000 - 152 A CB 18.400 - 152 A N 125.476 - 153 W HN 9.240 - 153 W CA 58.600 - 153 W CB 27.200 - 153 W N 122.876 - 154 K HN 8.330 - 154 K CA 60.600 - 154 K CB 32.000 - 154 K N 122.476 - 155 S HN 7.790 - 155 S CA 61.200 - 155 S CB 62.700 - 155 S N 116.776 - 156 H HN 7.530 - 156 H CA 55.600 - 156 H CB 28.900 - 156 H N 118.876 - 157 G HN 7.850 - 157 G CA 46.200 - 157 G N 108.076 - 158 M HN 7.810 - 158 M CA 54.200 - 158 M CB 32.700 - 158 M N 122.176 - 159 N HN 8.080 - 159 N CA 53.200 - 159 N CB 39.800 - 159 N N 120.076 - 160 L HN 9.140 - 160 L CA 54.500 - 160 L CB 43.300 - 160 L N 129.076 - 164 W HN 9.080 - 164 W CA 59.900 - 164 W CB 29.500 - 164 W N 128.576 - 165 A HN 7.360 - 165 A CA 49.900 - 165 A CB 18.000 - 165 A N 127.376 - 166 Y HN 6.120 - 166 Y CA 57.900 - 166 Y CB 38.400 - 166 Y N 116.176 - 167 Q HN 8.610 - 167 Q CA 55.300 - 167 Q CB 34.900 - 167 Q N 123.276 - 168 V HN 9.990 - 168 V CA 59.200 - 168 V CB 36.800 - 168 V N 120.076 - 169 M HN 8.520 - 169 M CA 54.900 - 169 M CB 32.100 - 169 M N 123.276 - 170 A HN 9.830 - 170 A CA 52.300 - 170 A CB 23.400 - 170 A N 134.976 - 171 T HN 9.140 - 171 T CA 62.600 - 171 T CB 72.000 - 171 T N 114.676 - 172 E HN 8.690 - 172 E CA 52.800 - 172 E CB 31.800 - 172 E N 126.476 - 173 G HN 6.010 - 173 G CA 44.500 - 173 G N 109.176 - 174 Y HN 7.030 - 174 Y CA 56.700 - 174 Y CB 40.400 - 174 Y N 117.676 - 175 Q HN 7.620 - 175 Q CA 56.500 - 175 Q CB 25.900 - 175 Q N 123.576 - 176 S HN 7.630 - 176 S CA 56.400 - 176 S CB 68.300 - 176 S N 111.476 - 177 S HN 7.580 - 177 S CA 56.400 - 177 S CB 67.100 - 177 S N 111.476 - 178 G HN 7.540 - 178 G CA 44.800 - 178 G N 107.876 - 179 S HN 6.300 - 179 S CA 57.600 - 179 S CB 66.800 - 179 S N 112.476 - 180 S HN 9.500 - 180 S CA 56.900 - 180 S CB 67.200 - 180 S N 116.776 - 181 N HN 9.160 - 181 N CA 55.100 - 181 N CB 41.100 - 181 N N 125.776 - 182 V HN 8.600 - 182 V CA 61.100 - 182 V CB 36.200 - 182 V N 125.976 - 183 T HN 8.540 - 183 T CA 62.200 - 183 T CB 70.700 - 183 T N 123.176 - 184 V HN 8.520 - 184 V CA 62.000 - 184 V CB 35.600 - 184 V N 129.276 - 185 W HN 9.510 - 185 W CA 60.100 - 185 W CB 30.200 - 185 W N 133.076 - -S2 -3 0.73814829153 T -4 0.779932041745 D -5 0.832157622107 Y -6 0.891663479343 W -7 0.87255871019 Q -8 0.860004941187 N -9 0.850362266461 W -10 0.865334030105 T -11 0.820761401004 D -12 0.782953821417 G -13 0.752967380534 G -14 0.756864656548 G -15 0.743811649271 I -16 0.759209654754 V -17 0.793320399009 N -18 0.855665238817 A -19 0.875225293139 V -20 0.861606524932 N -21 0.840193740548 G -22 0.821696710785 S -23 0.838934740496 G -24 0.858069867244 G -25 0.881793258818 N -26 0.888108686478 Y -27 0.881943629092 S -28 0.878052975764 V -29 0.860343477432 N -30 0.858150489721 W -31 0.835468244459 S -32 0.828659894831 N -33 0.827676613594 T -34 0.841374626173 G -35 0.849765753281 N -36 0.863321151354 F -37 0.883656170202 V -38 0.912948092516 V -39 0.919476177868 G -40 0.92775549857 K -41 0.9289745917 G -42 0.931250339714 W -43 0.912847757048 T -44 0.893002494039 T -45 0.879615492866 G -46 0.889829390677 S -47 0.884008663274 P -48 0.875959009626 F -49 0.84369441016 R -50 0.831266630297 T -51 0.827122690088 I -52 0.831302787712 N -53 0.848777555206 Y -54 0.861820679202 N -55 0.883904167385 A -56 0.87028139551 G -57 0.825972698711 V -58 0.766990585347 W -59 0.745513015306 A -60 0.754040627794 P -61 0.788228662637 N -62 0.805464315373 G -63 0.842213048684 N -64 0.874285770301 G -65 0.915748015843 Y -66 0.914693290692 L -67 0.921016025263 T -68 0.913500450948 L -69 0.926708201925 Y -70 0.925644741161 G -71 0.928180766198 W -72 0.902544852454 T -73 0.877631134175 R -75 0.832754801659 P -76 0.843650187498 L -77 0.884005201643 I -78 0.912166721899 E -79 0.911147942599 Y -80 0.881795195676 Y -81 0.858461086485 V -82 0.865971011627 V -83 0.882789655007 D -84 0.872070542452 S -85 0.82663566755 W -86 0.802629885068 G -87 0.817171115055 T -88 0.849672193117 Y -89 0.886158432363 R -90 0.902631130583 P -91 0.924274242072 T -92 0.919472117535 G -93 0.909337037551 T -94 0.890098228484 Y -95 0.882565654442 K -96 0.887905366282 G -97 0.89239054871 T -98 0.878625979253 V -99 0.857667244964 K -100 0.83956336516 S -101 0.847797115699 D -102 0.819542560812 G -103 0.822755166872 G -104 0.824118825462 T -105 0.869113178891 Y -106 0.893903395512 D -107 0.905056132072 I -108 0.907718662647 Y -109 0.872392223917 T -110 0.838294220281 T -111 0.808857423809 T -112 0.813127190617 R -113 0.825136758257 Y -114 0.851337665755 N -115 0.88005499144 A -118 0.94594722125 I -123 0.855164085697 T -124 0.823508238628 T -125 0.820889240949 F -126 0.84355189481 T -127 0.893985307094 Q -128 0.915445539968 Y -129 0.907342334864 W -130 0.898367878248 S -131 0.903500984775 V -132 0.915345439717 R -133 0.918679518677 Q -134 0.902719710056 T -135 0.852430894988 K -136 0.796205604243 R -137 0.723521542864 P -138 0.730021718663 T -139 0.754929508745 G -140 0.833300059194 S -141 0.853625574369 N -142 0.869108508711 A -143 0.873404213441 T -144 0.882386578472 I -145 0.895859449106 T -146 0.898980510578 F -147 0.910028024997 S -148 0.918219621524 N -149 0.931290856938 H -150 0.927493099704 V -151 0.913081396346 N -152 0.898178493234 A -153 0.891110094323 W -154 0.881616842415 K -155 0.838495181018 S -156 0.777695363294 H -157 0.721540295611 G -158 0.719323742504 M -159 0.741532614297 N -160 0.797791110017 L -164 0.883185334226 W -165 0.874882383322 A -166 0.879283405558 Y -167 0.888858099285 Q -168 0.904996485639 V -169 0.87724052125 M -170 0.875739150436 A -171 0.868748520892 T -172 0.892070235956 E -173 0.882502599996 G -174 0.883096171455 Y -175 0.886506407222 Q -176 0.90122810721 S -177 0.905755894244 S -178 0.898878364878 G -179 0.894744629428 S -180 0.894698278521 S -181 0.888481988038 N -182 0.876701733475 V -183 0.863383469046 T -184 0.850036915976 V -185 0.844306934385 W - -pH -5.70 diff --git a/train_model/shifts/4716.tab b/train_model/shifts/4716.tab deleted file mode 100644 index fe28148..0000000 --- a/train_model/shifts/4716.tab +++ /dev/null @@ -1,944 +0,0 @@ -REMARK 176 Q HN 7.750 43.370 26.734 -REMARK 176 Q HA 4.170 43.370 26.734 -REMARK 176 Q CA 56.400 43.370 26.734 -REMARK 176 Q CB 28.600 43.370 26.734 -REMARK 176 Q N 118.700 43.370 26.734 - -DATA SEQUENCE GPLGSPEFSM PHSSPQNRPN YNVSFSSMPG GQNERGKAAA NLEGKQKAAD -DATA SEQUENCE FEDLLSGQGF NAHKDKKGPR TIAEMRKEEM AKEMDPEKLK ILEWIEGKER -DATA SEQUENCE NIRALLSTMH TVLWAGETKW KPVGMADLVT PEQVKKVYRK AVLVVHPDKA -DATA SEQUENCE TGQPYEQYAK MIFMELNDAW SEFENQGQKP LY - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 P CA 62.300 - 2 P CB 32.500 - 3 L HN 8.500 - 3 L CA 55.500 - 3 L CB 42.100 - 3 L N 123.600 - 4 G HN 8.380 - 4 G CA 45.100 - 4 G N 110.600 - 5 S HN 8.100 - 5 S CA 56.400 - 5 S CB 63.400 - 5 S N 117.800 - 7 E CA 57.100 - 7 E CB 30.200 - 8 F HN 8.090 - 8 F CA 57.700 - 8 F CB 39.600 - 8 F N 121.300 - 9 S HN 8.180 - 9 S CA 58.200 - 9 S CB 63.900 - 9 S N 117.300 - 10 M HN 8.250 - 10 M CA 53.500 - 10 M CB 32.500 - 10 M N 124.000 - 11 P CA 63.700 - 11 P CB 32.000 - 12 H HN 8.390 - 12 H CA 56.000 - 12 H CB 29.300 - 12 H N 119.900 - 13 S HN 8.150 - 13 S CA 58.300 - 13 S CB 63.700 - 13 S N 117.600 - 14 S HN 8.210 - 14 S CA 58.200 - 14 S CB 63.800 - 14 S N 118.400 - 16 Q CA 56.300 - 16 Q CB 29.400 - 17 N HN 8.500 - 17 N CA 53.500 - 17 N CB 38.900 - 17 N N 120.000 - 18 R HN 8.390 - 18 R CA 57.000 - 18 R CB 30.000 - 18 R N 122.400 - 19 P CA 63.200 - 19 P CB 32.000 - 20 N HN 8.410 - 20 N CA 53.000 - 20 N CB 38.700 - 20 N N 119.100 - 26 S CA 58.200 - 26 S CB 64.100 - 27 S HN 8.380 - 27 S CA 56.500 - 27 S CB 63.500 - 27 S N 119.800 - 29 P CA 63.600 - 29 P CB 32.000 - 30 G HN 8.550 - 30 G CA 45.400 - 30 G N 110.900 - 31 G HN 8.300 - 31 G CA 45.300 - 31 G N 109.500 - 32 Q HN 8.380 - 32 Q CA 56.200 - 32 Q CB 29.300 - 32 Q N 120.600 - 34 E HN 8.130 - 34 E CA 54.000 - 34 E CB 30.300 - 34 E N 122.900 - 35 R CA 57.000 - 35 R CB 30.600 - 36 G HN 8.390 - 36 G HA2 3.910 - 36 G HA3 3.910 - 36 G CA 45.400 - 36 G N 110.200 - 37 K HN 8.070 - 37 K HA 4.140 - 37 K CA 56.400 - 37 K CB 33.100 - 37 K N 121.800 - 38 A HN 8.270 - 38 A HA 4.260 - 38 A CA 52.700 - 38 A CB 19.300 - 38 A N 125.800 - 39 A CA 52.700 - 39 A CB 20.800 - 40 A HN 8.190 - 40 A HA 4.250 - 40 A CA 52.600 - 40 A CB 19.300 - 40 A N 124.000 - 41 N HN 8.300 - 41 N CA 53.200 - 41 N CB 38.700 - 41 N N 118.100 - 42 L HA 4.280 - 42 L CA 55.500 - 42 L CB 42.300 - 43 E HN 8.320 - 43 E HA 4.200 - 43 E CA 57.100 - 43 E CB 30.100 - 43 E N 121.600 - 44 G HN 8.350 - 44 G HA2 3.910 - 44 G HA3 3.910 - 44 G CA 45.500 - 44 G N 110.400 - 46 Q CA 56.000 - 46 Q CB 29.600 - 47 K HN 8.350 - 47 K CA 56.200 - 47 K CB 33.200 - 47 K N 123.800 - 48 A HN 8.380 - 48 A HA 4.250 - 48 A CA 52.700 - 48 A CB 19.500 - 48 A N 126.900 - 49 A HN 8.300 - 49 A HA 4.240 - 49 A CA 52.700 - 49 A CB 19.400 - 49 A N 124.000 - 50 D HN 8.190 - 50 D HA 4.490 - 50 D CA 54.500 - 50 D CB 41.100 - 50 D N 120.000 - 51 F HN 8.020 - 51 F HA 4.520 - 51 F CA 58.300 - 51 F CB 39.500 - 51 F N 120.700 - 52 E HN 8.220 - 52 E HA 4.130 - 52 E CA 57.100 - 52 E CB 30.400 - 52 E N 122.700 - 53 D HN 8.250 - 53 D HA 4.520 - 53 D CA 54.600 - 53 D CB 41.100 - 53 D N 122.200 - 54 L HN 8.160 - 54 L HA 4.230 - 54 L CA 56.000 - 54 L CB 42.100 - 54 L N 123.600 - 55 L HN 8.140 - 55 L HA 4.270 - 55 L CA 55.700 - 55 L CB 42.000 - 55 L N 121.600 - 56 S HN 8.050 - 56 S CA 59.000 - 56 S CB 63.700 - 56 S N 116.200 - 57 G HN 8.320 - 57 G HA2 3.950 - 57 G HA3 3.950 - 57 G CA 45.600 - 57 G N 111.300 - 58 Q HN 8.160 - 58 Q CA 56.000 - 58 Q CB 29.500 - 58 Q N 120.200 - 59 G HN 8.400 - 59 G HA2 3.880 - 59 G HA3 3.880 - 59 G CA 45.400 - 59 G N 110.200 - 60 F HN 8.120 - 60 F CA 58.100 - 60 F CB 39.500 - 60 F N 121.100 - 61 N CA 53.200 - 61 N CB 39.000 - 62 A HN 8.090 - 62 A HA 4.150 - 62 A CA 52.900 - 62 A CB 19.500 - 62 A N 125.100 - 63 H HN 8.170 - 63 H HA 4.530 - 63 H CA 56.300 - 63 H CB 30.500 - 63 H N 118.900 - 64 K HN 8.370 - 64 K HA 4.260 - 64 K CA 56.700 - 64 K CB 30.400 - 64 K N 122.700 - 65 D HA 4.560 - 65 D CA 54.600 - 65 D CB 41.400 - 66 K HN 8.150 - 66 K HA 4.260 - 66 K CA 56.400 - 66 K CB 32.900 - 66 K N 122.400 - 67 K HN 8.340 - 67 K HA 4.310 - 67 K CA 56.300 - 67 K CB 33.100 - 67 K N 123.100 - 68 G HN 8.240 - 68 G HA2 4.000 - 68 G HA3 4.120 - 68 G CA 44.600 - 68 G N 110.900 - 69 P HA 4.410 - 69 P CA 63.400 - 69 P CB 32.500 - 70 R HN 8.500 - 70 R HA 4.420 - 70 R CA 56.100 - 70 R CB 31.400 - 70 R N 122.200 - 71 T HN 8.270 - 71 T HA 4.400 - 71 T CA 61.300 - 71 T CB 70.600 - 71 T N 115.300 - 72 I HN 8.460 - 72 I HA 4.400 - 72 I CA 61.300 - 72 I CB 37.900 - 72 I N 123.300 - 73 A HN 8.290 - 73 A HA 4.140 - 73 A CA 54.300 - 73 A CB 18.900 - 73 A N 125.100 - 74 E HN 7.980 - 74 E HA 4.090 - 74 E CA 58.000 - 74 E CB 30.100 - 74 E N 119.800 - 75 M HN 8.240 - 75 M HA 4.240 - 75 M CA 57.600 - 75 M CB 32.700 - 75 M N 121.600 - 76 R HN 8.360 - 76 R HA 4.210 - 76 R CA 57.800 - 76 R CB 30.300 - 76 R N 121.800 - 77 K HN 8.040 - 77 K HA 4.100 - 77 K CA 58.500 - 77 K CB 32.600 - 77 K N 122.000 - 78 E HN 8.200 - 78 E HA 4.140 - 78 E CA 58.200 - 78 E CB 29.800 - 78 E N 121.300 - 79 E HN 8.160 - 79 E HA 4.140 - 79 E CA 58.000 - 79 E CB 29.900 - 79 E N 121.100 - 80 M HN 8.180 - 80 M HA 4.240 - 80 M CA 57.200 - 80 M CB 33.000 - 80 M N 120.200 - 81 A HN 7.920 - 81 A HA 4.240 - 81 A CA 53.300 - 81 A CB 19.000 - 81 A N 123.300 - 82 K HN 7.770 - 82 K HA 4.260 - 82 K CA 56.600 - 82 K CB 33.200 - 82 K N 119.100 - 83 E HN 7.950 - 83 E HA 4.250 - 83 E CA 56.600 - 83 E CB 30.100 - 83 E N 121.800 - 84 M HN 8.210 - 84 M HA 4.510 - 84 M CA 55.400 - 84 M CB 33.200 - 84 M N 123.300 - 85 D HN 8.820 - 85 D HA 4.950 - 85 D CA 51.700 - 85 D CB 41.500 - 85 D N 124.900 - 86 P CA 65.100 - 86 P CB 32.700 - 87 E HN 8.290 - 87 E HA 4.000 - 87 E CA 58.600 - 87 E CB 28.300 - 87 E N 119.300 - 88 K HN 7.330 - 88 K HA 3.970 - 88 K CA 59.900 - 88 K CB 33.000 - 88 K N 120.000 - 89 L HN 8.050 - 89 L HA 4.000 - 89 L CA 58.400 - 89 L CB 41.300 - 89 L N 119.800 - 90 K HN 7.590 - 90 K CA 59.500 - 90 K CB 32.300 - 90 K N 118.900 - 91 I HN 7.420 - 91 I HA 3.910 - 91 I CA 65.200 - 91 I CB 37.900 - 91 I N 121.600 - 92 L HN 8.470 - 92 L HA 4.080 - 92 L CA 58.700 - 92 L CB 41.600 - 92 L N 121.800 - 93 E HN 8.470 - 93 E HA 4.010 - 93 E CA 59.400 - 93 E CB 29.900 - 93 E N 119.600 - 94 W HN 7.760 - 94 W HA 4.330 - 94 W CA 60.200 - 94 W CB 28.800 - 94 W N 124.200 - 95 I HN 8.260 - 95 I HA 2.920 - 95 I CA 64.800 - 95 I N 117.300 - 96 E HN 7.610 - 96 E HA 3.950 - 96 E CA 58.700 - 96 E CB 29.400 - 96 E N 119.800 - 97 G HN 8.510 - 97 G HA2 4.070 - 97 G HA3 3.940 - 97 G CA 45.900 - 97 G N 111.800 - 98 K HN 7.970 - 98 K HA 4.240 - 98 K CA 58.100 - 98 K N 119.600 - 99 E HN 8.140 - 99 E HA 3.780 - 99 E CA 59.300 - 99 E CB 29.300 - 99 E N 117.500 - 100 R HN 9.630 - 100 R HA 3.320 - 100 R CA 57.700 - 100 R CB 28.700 - 100 R N 118.000 - 101 N HN 7.680 - 101 N HA 4.700 - 101 N CA 52.100 - 101 N CB 38.500 - 101 N N 118.400 - 102 I HN 8.810 - 102 I HA 3.980 - 102 I CA 62.000 - 102 I CB 38.100 - 102 I N 124.700 - 103 R HN 7.760 - 103 R HA 3.970 - 103 R CA 60.300 - 103 R CB 29.900 - 103 R N 121.800 - 104 A HN 7.480 - 104 A HA 3.930 - 104 A CA 54.900 - 104 A CB 18.500 - 104 A N 124.200 - 105 L HN 8.090 - 105 L HA 3.750 - 105 L CA 58.100 - 105 L CB 42.300 - 105 L N 118.700 - 106 L HN 8.510 - 106 L HA 4.190 - 106 L CA 58.800 - 106 L CB 42.400 - 106 L N 118.400 - 107 S HN 8.110 - 107 S HA 5.000 - 107 S CA 60.200 - 107 S CB 63.800 - 107 S N 111.100 - 108 T HN 7.390 - 108 T HA 4.940 - 108 T CA 61.700 - 108 T CB 71.000 - 108 T N 108.400 - 109 M HN 7.960 - 109 M HA 3.540 - 109 M CA 59.200 - 109 M CB 34.200 - 109 M N 128.700 - 110 H HN 8.550 - 110 H HA 4.160 - 110 H CA 58.700 - 110 H CB 30.200 - 110 H N 113.100 - 111 T HN 7.070 - 111 T HA 4.040 - 111 T CA 63.300 - 111 T CB 69.600 - 111 T N 111.100 - 112 V HN 6.710 - 112 V HA 4.250 - 112 V CA 60.300 - 112 V CB 32.600 - 112 V N 112.900 - 113 L HN 6.090 - 113 L HA 3.490 - 113 L CA 54.600 - 113 L CB 42.600 - 113 L N 119.600 - 114 W HN 6.040 - 114 W HA 4.500 - 114 W CA 56.200 - 114 W CB 28.700 - 114 W N 119.300 - 115 A HN 8.630 - 115 A HA 4.110 - 115 A CA 53.400 - 115 A CB 18.600 - 115 A N 124.200 - 116 G HN 8.670 - 116 G HA2 3.780 - 116 G HA3 4.260 - 116 G CA 45.000 - 116 G N 109.300 - 117 E HN 7.440 - 117 E HA 4.240 - 117 E CA 58.600 - 117 E CB 28.700 - 117 E N 124.700 - 118 T HA 4.570 - 118 T CA 62.300 - 118 T CB 69.200 - 119 K HN 9.710 - 119 K HA 4.310 - 119 K CA 57.200 - 119 K CB 33.000 - 119 K N 124.400 - 120 W HN 9.580 - 120 W HA 4.470 - 120 W CA 57.200 - 120 W CB 30.700 - 120 W N 124.200 - 121 K HN 6.730 - 121 K HA 4.470 - 121 K CA 51.900 - 121 K CB 32.900 - 121 K N 129.600 - 122 P CA 63.300 - 122 P CB 31.500 - 123 V HN 7.770 - 123 V HA 4.280 - 123 V CA 59.700 - 123 V CB 34.700 - 123 V N 121.100 - 124 G HN 8.890 - 124 G HA2 4.650 - 124 G HA3 3.750 - 124 G CA 43.500 - 124 G N 111.300 - 125 M HN 8.690 - 125 M HA 4.230 - 125 M CA 57.400 - 125 M CB 30.700 - 125 M N 119.600 - 126 A HN 8.580 - 126 A HA 4.100 - 126 A CA 54.300 - 126 A CB 18.500 - 126 A N 120.700 - 127 D HN 7.530 - 127 D CA 54.500 - 127 D CB 42.200 - 127 D N 116.000 - 128 L HN 7.500 - 128 L HA 4.490 - 128 L CA 53.000 - 128 L CB 44.100 - 128 L N 119.300 - 129 V HN 7.450 - 129 V HA 3.690 - 129 V CA 67.100 - 129 V CB 32.600 - 129 V N 122.900 - 130 T HN 8.810 - 130 T HA 4.880 - 130 T CA 59.500 - 130 T CB 68.800 - 130 T N 112.400 - 131 P CA 66.200 - 131 P CB 32.100 - 132 E HN 8.530 - 132 E HA 4.130 - 132 E CA 60.300 - 132 E CB 29.200 - 132 E N 118.200 - 133 Q HN 7.920 - 133 Q HA 4.040 - 133 Q CA 59.700 - 133 Q CB 29.000 - 133 Q N 121.600 - 134 V HN 8.190 - 134 V HA 3.360 - 134 V CA 67.100 - 134 V CB 32.200 - 134 V N 118.200 - 135 K HN 8.430 - 135 K HA 3.820 - 135 K CA 60.700 - 135 K CB 32.900 - 135 K N 119.300 - 136 K HN 7.800 - 136 K HA 3.980 - 136 K CA 60.000 - 136 K CB 32.700 - 136 K N 118.700 - 137 V HN 8.280 - 137 V HA 3.710 - 137 V CA 66.100 - 137 V CB 31.500 - 137 V N 121.300 - 138 Y HN 9.220 - 138 Y HA 4.230 - 138 Y CA 61.300 - 138 Y CB 38.200 - 138 Y N 123.600 - 139 R HN 8.160 - 139 R HA 3.450 - 139 R CA 59.300 - 139 R CB 29.500 - 139 R N 117.800 - 140 K HN 7.470 - 140 K HA 4.100 - 140 K CA 59.500 - 140 K CB 32.900 - 140 K N 119.100 - 141 A HN 8.700 - 141 A HA 3.690 - 141 A CA 55.500 - 141 A CB 19.400 - 141 A N 124.900 - 142 V HN 8.220 - 142 V HA 3.520 - 142 V CA 65.900 - 142 V CB 31.700 - 142 V N 116.000 - 143 L HN 7.080 - 143 L HA 4.150 - 143 L CA 57.600 - 143 L CB 41.800 - 143 L N 117.300 - 144 V HN 7.480 - 144 V HA 3.850 - 144 V CA 65.900 - 144 V CB 32.200 - 144 V N 118.700 - 145 V HN 7.410 - 145 V HA 4.660 - 145 V CA 60.900 - 145 V CB 31.400 - 145 V N 109.100 - 146 H HN 7.290 - 146 H HA 4.160 - 146 H CA 57.400 - 146 H CB 31.400 - 146 H N 122.900 - 147 P CA 65.300 - 147 P CB 32.000 - 149 K HN 7.550 - 149 K HA 4.370 - 149 K CA 56.200 - 149 K CB 32.700 - 149 K N 118.000 - 150 A HN 7.560 - 150 A HA 4.050 - 150 A CA 52.000 - 150 A CB 20.800 - 150 A N 121.100 - 151 T HN 7.260 - 151 T HA 3.720 - 151 T CA 64.800 - 151 T CB 68.800 - 151 T N 114.900 - 152 G HN 8.980 - 152 G HA2 4.050 - 152 G HA3 3.620 - 152 G CA 45.500 - 152 G N 116.900 - 153 Q HN 7.680 - 153 Q HA 4.460 - 153 Q CA 52.400 - 153 Q N 118.700 - 154 P CA 65.000 - 154 P CB 31.800 - 155 Y HN 5.780 - 155 Y HA 4.610 - 155 Y CA 54.200 - 155 Y CB 36.400 - 155 Y N 109.500 - 156 E HN 7.230 - 156 E HA 3.360 - 156 E CA 61.000 - 156 E CB 30.000 - 156 E N 126.200 - 157 Q HN 8.700 - 157 Q HA 3.940 - 157 Q CA 58.400 - 157 Q CB 27.800 - 157 Q N 116.000 - 158 Y HN 6.770 - 158 Y HA 4.520 - 158 Y CA 58.300 - 158 Y CB 37.200 - 158 Y N 122.000 - 159 A HN 8.290 - 159 A HA 4.160 - 159 A CA 56.300 - 159 A CB 19.200 - 159 A N 121.600 - 160 K HN 7.690 - 160 K HA 4.050 - 160 K CA 60.500 - 160 K CB 32.400 - 160 K N 116.200 - 161 M HN 7.610 - 161 M HA 4.150 - 161 M CA 59.700 - 161 M CB 35.300 - 161 M N 117.500 - 162 I HN 8.090 - 162 I HA 3.790 - 162 I CA 66.600 - 162 I CB 39.500 - 162 I N 120.200 - 163 F HN 9.170 - 163 F HA 3.950 - 163 F CA 61.900 - 163 F CB 40.000 - 163 F N 120.400 - 164 M HN 8.360 - 164 M HA 4.020 - 164 M CA 58.400 - 164 M CB 32.300 - 164 M N 116.400 - 165 E HN 7.510 - 165 E HA 4.280 - 165 E CA 58.700 - 165 E CB 28.600 - 165 E N 119.800 - 166 L HN 8.760 - 166 L HA 3.920 - 166 L CA 58.200 - 166 L CB 42.200 - 166 L N 119.600 - 167 N HN 8.260 - 167 N HA 4.580 - 167 N CA 56.300 - 167 N CB 37.700 - 167 N N 118.000 - 168 D HN 8.120 - 168 D HA 4.500 - 168 D CA 57.700 - 168 D CB 40.400 - 168 D N 123.300 - 169 A HN 8.580 - 169 A HA 3.980 - 169 A CA 54.800 - 169 A CB 18.900 - 169 A N 123.800 - 170 W HN 9.110 - 170 W HA 4.040 - 170 W CA 60.400 - 170 W CB 28.800 - 170 W N 125.100 - 171 S HN 8.060 - 171 S HA 4.500 - 171 S CA 61.900 - 171 S CB 62.800 - 171 S N 114.900 - 172 E HN 7.560 - 172 E HA 4.130 - 172 E CA 58.800 - 172 E CB 29.300 - 172 E N 120.900 - 173 F HN 7.720 - 173 F HA 4.120 - 173 F CA 60.700 - 173 F CB 39.200 - 173 F N 122.400 - 174 E HN 8.200 - 174 E HA 4.490 - 174 E CA 59.100 - 174 E CB 29.700 - 174 E N 119.800 - 175 N HN 8.010 - 175 N HA 4.450 - 175 N CA 54.900 - 175 N CB 38.700 - 175 N N 119.300 - 177 G HN 7.830 - 177 G HA2 3.730 - 177 G HA3 3.900 - 177 G CA 45.400 - 177 G N 108.200 - 178 Q HN 7.840 - 178 Q HA 3.160 - 178 Q CA 55.600 - 178 Q CB 28.200 - 178 Q N 119.100 - 179 K HN 8.050 - 179 K HA 4.460 - 179 K CA 54.600 - 179 K CB 32.300 - 179 K N 122.400 - 180 P CA 62.800 - 180 P CB 32.700 - 181 L HN 8.280 - 181 L HA 4.150 - 181 L CA 55.900 - 181 L CB 43.200 - 181 L N 123.100 - 182 Y HN 7.360 - 182 Y HA 4.350 - 182 Y CA 58.400 - 182 Y CB 39.200 - 182 Y N 123.600 - -S2 -2 0.24264702585 P -3 0.272817784929 L -4 0.352172115118 G -5 0.463806538178 S -7 0.584502612159 E -8 0.522172448761 F -9 0.458423120031 S -10 0.426361215596 M -11 0.407104389651 P -12 0.456679712742 H -13 0.498162125119 S -14 0.554969505717 S -16 0.459824102956 Q -17 0.487793989232 N -18 0.616416010072 R -19 0.383276904388 P -20 0.244298690539 N -26 0.631903898865 S -27 0.71045424828 S -29 0.460339921997 P -30 0.310354900769 G -31 0.284989229056 G -32 0.372982594361 Q -34 0.621286102529 E -35 0.467648945086 R -36 0.326963351321 G -37 0.238867931625 K -38 0.185732315679 A -39 0.169700319884 A -40 0.13957085477 A -41 0.190412033974 N -42 0.247469528031 L -43 0.332875456921 E -44 0.289038941225 G -46 0.165383513869 Q -47 0.142539442973 K -48 0.221167761417 A -49 0.336407447478 A -50 0.543943648374 D -51 0.586898426371 F -52 0.636672548071 E -53 0.623257840181 D -54 0.487542449658 L -55 0.352316632951 L -56 0.223367530528 S -57 0.179316969208 G -58 0.144621407789 Q -59 0.140581686928 G -60 0.128678386082 F -61 0.197569607993 N -62 0.299157286788 A -63 0.494831768093 H -64 0.57982282807 K -65 0.614017786089 D -66 0.500432170994 K -67 0.4201758459 K -68 0.375984640848 G -69 0.370896614367 P -70 0.406889210815 R -71 0.479825308253 T -72 0.604713395116 I -73 0.713808969077 A -74 0.742526895328 E -75 0.747718315023 M -76 0.744016887818 R -77 0.755389499064 K -78 0.762811714195 E -79 0.745337199046 E -80 0.677443345107 M -81 0.5688807323 A -82 0.448823416763 K -83 0.442811535641 E -84 0.497523119745 M -85 0.658354763574 D -86 0.754960702989 P -87 0.835146932967 E -88 0.866926714484 K -89 0.878957690471 L -90 0.878681152787 K -91 0.876477742171 I -92 0.870790757077 L -93 0.877965615235 E -94 0.886528658811 W -95 0.887138852869 I -96 0.832025498913 E -97 0.798762820465 G -98 0.804786117586 K -99 0.852011822335 E -100 0.863697402878 R -101 0.838794466981 N -102 0.827139161566 I -103 0.84734652675 R -104 0.868597650236 A -105 0.878097068957 L -106 0.870164455379 L -107 0.878945697336 S -108 0.892296409814 T -109 0.909643484121 M -110 0.907286317831 H -111 0.894576271273 T -112 0.881694665928 V -113 0.8567623708 L -114 0.806902314499 W -115 0.776241859966 A -116 0.767224213333 G -117 0.777915073807 E -118 0.727794128668 T -119 0.716463445116 K -120 0.714556081092 W -121 0.779503226735 K -122 0.805178547638 P -123 0.836146846407 V -124 0.838091962205 G -125 0.832995985656 M -126 0.827172437844 A -127 0.842977870306 D -128 0.864474278048 L -129 0.879162957424 V -130 0.868957559602 T -131 0.868658222677 P -132 0.878510998808 E -133 0.89927434234 Q -134 0.914151159898 V -135 0.912907021431 K -136 0.902596425852 K -137 0.895966542169 V -138 0.892720786061 Y -139 0.897200568811 R -140 0.893043103956 K -141 0.893429262562 A -142 0.889911621244 V -143 0.891991270064 L -144 0.89761518787 V -145 0.903536404689 V -146 0.899239318675 H -147 0.854267316801 P -149 0.800816453158 K -150 0.82006303815 A -151 0.838759778534 T -152 0.814654772071 G -153 0.821198353646 Q -154 0.849201382237 P -155 0.904497458169 Y -156 0.910723484499 E -157 0.874177082407 Q -158 0.842387000751 Y -159 0.844888437069 A -160 0.873866200174 K -161 0.905216023179 M -162 0.91191159241 I -163 0.906403990932 F -164 0.889025171166 M -165 0.869531358903 E -166 0.868015552807 L -167 0.867152091051 N -168 0.879553920631 D -169 0.876420719079 A -170 0.88034225601 W -171 0.869408188896 S -172 0.858984464385 E -173 0.846789727062 F -174 0.817766610583 E -175 0.743566925834 N -177 0.684668720203 G -178 0.711735176398 Q -179 0.566153607924 K -180 0.433500450456 P -181 0.326259456971 L -182 0.300492772594 Y - -pH -7.00 diff --git a/train_model/shifts/4717.tab b/train_model/shifts/4717.tab deleted file mode 100644 index 76508b3..0000000 --- a/train_model/shifts/4717.tab +++ /dev/null @@ -1,1041 +0,0 @@ -REMARK 49 L N 120.900 43.093 20.404 -REMARK 49 L HN 8.110 43.093 20.404 -REMARK 49 L CA 58.200 43.093 20.404 -REMARK 49 L HA 3.970 43.093 20.404 -REMARK 49 L CB 43.400 43.093 20.404 -REMARK 49 L CG 27.000 43.093 20.404 -REMARK 49 L C 176.990 43.093 20.404 -REMARK 50 S N 110.100 47.743 20.404 -REMARK 50 S HN 7.760 47.743 20.404 -REMARK 50 S CA 54.800 47.743 20.404 -REMARK 50 S HA 5.090 47.743 20.404 -REMARK 50 S CB 63.900 47.743 20.404 -REMARK 51 P CA 64.600 50.440 20.404 -REMARK 51 P HA 4.320 50.440 20.404 -REMARK 51 P CB 31.900 50.440 20.404 -REMARK 51 P CG 27.300 50.440 20.404 -REMARK 51 P C 175.230 50.440 20.404 -REMARK 52 D N 114.500 47.733 20.404 -REMARK 52 D HN 7.670 47.733 20.404 -REMARK 52 D CA 53.500 47.733 20.404 -REMARK 52 D HA 4.460 47.733 20.404 -REMARK 52 D CB 39.900 47.733 20.404 -REMARK 52 D C 177.020 47.733 20.404 -REMARK 53 G N 107.500 45.390 20.404 -REMARK 53 G HN 7.880 45.390 20.404 -REMARK 53 G CA 45.100 45.390 20.404 -REMARK 53 G HA3 4.050 45.390 20.404 -REMARK 53 G HA2 3.240 45.390 20.404 -REMARK 53 G C 172.730 45.390 20.404 -REMARK 54 S N 115.600 46.650 20.404 -REMARK 54 S HN 7.820 46.650 20.404 -REMARK 54 S CA 58.600 46.650 20.404 -REMARK 54 S HA 4.290 46.650 20.404 -REMARK 54 S CB 64.400 46.650 20.404 -REMARK 54 S C 174.110 46.650 20.404 -REMARK 55 G N 106.300 49.490 20.404 -REMARK 55 G HN 8.300 49.490 20.404 -REMARK 55 G CA 44.700 49.490 20.404 -REMARK 55 G HA3 4.310 49.490 20.404 -REMARK 55 G HA2 3.880 49.490 20.404 -REMARK 56 P CA 62.700 39.153 20.404 -REMARK 56 P HA 4.310 39.153 20.404 -REMARK 56 P CB 32.300 39.153 20.404 -REMARK 56 P CG 26.800 39.153 20.404 -REMARK 56 P C 175.870 39.153 20.404 -REMARK 73 E N 114.800 34.483 20.404 -REMARK 73 E HN 7.970 34.483 20.404 -REMARK 73 E CA 56.000 34.483 20.404 -REMARK 73 E HA 4.230 34.483 20.404 -REMARK 73 E CB 29.500 34.483 20.404 -REMARK 73 E CG 36.200 34.483 20.404 -REMARK 73 E C 176.350 34.483 20.404 -REMARK 75 K N 121.800 33.743 20.404 -REMARK 75 K HN 8.280 33.743 20.404 -REMARK 75 K CA 56.200 33.743 20.404 -REMARK 75 K HA 4.470 33.743 20.404 -REMARK 75 K CB 33.700 33.743 20.404 -REMARK 75 K CG 25.000 33.743 20.404 -REMARK 75 K C 175.910 33.743 20.404 -REMARK 76 D N 119.100 34.470 20.404 -REMARK 76 D HN 8.310 34.470 20.404 -REMARK 76 D CA 53.600 34.470 20.404 -REMARK 76 D HA 4.770 34.470 20.404 -REMARK 76 D CB 40.000 34.470 20.404 -REMARK 76 D C 174.040 34.470 20.404 - -DATA SEQUENCE MDKPKRKEAV IIMNVAAHHG SELNGELLLN SIQQAGFIFG DMNIYHRHLS -DATA SEQUENCE PDGSGPALFS LANMVKPGTF DPEMKDFTTP GVTIFMQVPS YGDELQNFKL -DATA SEQUENCE MLQSAQHIAD EVGGVVLDDQ RRMMTPQKLR EYQDIIREVK DANA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M CA 55.000 - 1 M HA 4.140 - 1 M CB 32.900 - 1 M CG 30.700 - 1 M C 172.100 - 2 D N 124.900 - 2 D HN 8.820 - 2 D CA 54.400 - 2 D HA 4.670 - 2 D CB 41.300 - 2 D C 175.400 - 3 K N 123.000 - 3 K HN 8.410 - 3 K CA 54.300 - 3 K HA 4.600 - 3 K CB 32.600 - 3 K CG 24.600 - 4 P CA 62.900 - 4 P HA 4.440 - 4 P CB 32.200 - 4 P CG 27.400 - 4 P C 176.740 - 5 K N 122.200 - 5 K HN 8.440 - 5 K CA 56.000 - 5 K HA 4.290 - 5 K CB 33.500 - 5 K CG 25.200 - 5 K C 176.530 - 6 R N 124.200 - 6 R HN 8.790 - 6 R CA 56.200 - 6 R HA 4.250 - 6 R CB 31.100 - 6 R CG 27.300 - 6 R C 174.650 - 7 K N 120.100 - 7 K HN 8.380 - 7 K CA 56.300 - 7 K HA 4.290 - 7 K CB 33.500 - 7 K CG 25.600 - 7 K C 175.700 - 8 E N 116.400 - 8 E HN 7.750 - 8 E CA 54.700 - 8 E HA 5.070 - 8 E CB 32.900 - 8 E CG 35.000 - 8 E C 174.300 - 9 A N 120.800 - 9 A HN 8.950 - 9 A CA 51.900 - 9 A HA 4.630 - 9 A CB 22.900 - 9 A C 174.700 - 10 V N 118.900 - 10 V HN 8.280 - 10 V CA 61.400 - 10 V HA 4.850 - 10 V CB 33.900 - 10 V C 175.000 - 11 I N 129.500 - 11 I HN 9.110 - 11 I CA 58.400 - 11 I HA 4.260 - 11 I CB 37.000 - 11 I C 175.000 - 12 I N 127.300 - 12 I HN 8.430 - 12 I CA 61.000 - 12 I HA 4.980 - 12 I CB 41.900 - 12 I C 175.400 - 13 M N 124.400 - 13 M HN 9.330 - 13 M CA 54.900 - 13 M HA 4.730 - 13 M CB 36.100 - 13 M CG 32.600 - 13 M C 173.070 - 14 N N 118.400 - 14 N HN 9.140 - 14 N CA 52.600 - 14 N HA 5.770 - 14 N CB 43.600 - 14 N C 173.900 - 15 V N 121.600 - 15 V HN 9.070 - 15 V CA 62.000 - 15 V HA 4.800 - 15 V CB 32.600 - 15 V C 173.600 - 16 A N 128.200 - 16 A HN 8.820 - 16 A CA 49.800 - 16 A HA 5.360 - 16 A CB 24.400 - 16 A C 176.190 - 17 A N 119.400 - 17 A HN 7.970 - 17 A CA 51.400 - 17 A HA 4.320 - 17 A CB 19.900 - 17 A C 178.580 - 18 H N 118.200 - 18 H HN 8.860 - 18 H CA 56.800 - 18 H HA 4.380 - 18 H CB 29.200 - 18 H C 174.840 - 19 H N 119.600 - 19 H HN 8.850 - 19 H CA 57.900 - 19 H HA 4.400 - 19 H CB 28.500 - 19 H C 176.150 - 20 G N 113.900 - 20 G HN 8.810 - 20 G CA 45.200 - 20 G HA3 4.230 - 20 G HA2 3.620 - 20 G C 173.700 - 21 S N 115.500 - 21 S HN 8.090 - 21 S CA 57.000 - 21 S HA 4.850 - 21 S CB 65.700 - 22 E N 116.400 - 22 E HN 8.300 - 22 E CA 55.600 - 22 E HA 4.370 - 22 E CB 33.800 - 22 E CG 36.700 - 22 E C 175.480 - 23 L N 120.100 - 23 L HN 9.060 - 23 L CA 53.800 - 23 L HA 4.510 - 23 L CB 42.300 - 23 L CG 26.700 - 23 L C 176.150 - 24 N N 121.000 - 24 N HN 8.570 - 24 N CA 54.400 - 24 N HA 4.320 - 24 N CB 40.000 - 24 N C 175.160 - 25 G N 116.700 - 25 G HN 8.200 - 25 G CA 47.500 - 25 G HA3 2.780 - 25 G HA2 2.270 - 25 G C 173.840 - 26 E N 122.100 - 26 E HN 8.170 - 26 E CA 60.100 - 26 E HA 3.950 - 26 E CB 29.200 - 26 E CG 36.700 - 26 E C 178.970 - 27 L N 120.000 - 27 L HN 7.980 - 27 L CA 57.400 - 27 L HA 4.130 - 27 L CB 42.000 - 27 L CG 27.300 - 27 L C 180.010 - 28 L N 120.600 - 28 L HN 8.430 - 28 L CA 58.200 - 28 L HA 3.870 - 28 L CB 42.200 - 28 L CG 26.700 - 28 L C 178.150 - 29 L N 118.600 - 29 L HN 8.870 - 29 L CA 58.400 - 29 L HA 3.700 - 29 L CB 40.500 - 29 L CG 26.800 - 29 L C 179.910 - 30 N N 117.600 - 30 N HN 7.790 - 30 N CA 56.700 - 30 N HA 4.460 - 30 N CB 38.300 - 30 N C 177.490 - 31 S N 116.900 - 31 S HN 8.120 - 31 S CA 62.300 - 31 S HA 4.180 - 31 S CB 63.200 - 31 S C 177.260 - 32 I N 122.100 - 32 I HN 8.490 - 32 I CA 65.800 - 32 I HA 3.420 - 32 I CB 38.300 - 32 I C 178.180 - 33 Q N 119.800 - 33 Q HN 7.760 - 33 Q CA 59.100 - 33 Q HA 4.440 - 33 Q CB 28.400 - 33 Q CG 34.800 - 33 Q C 181.190 - 34 Q N 120.800 - 34 Q HN 8.410 - 34 Q CA 58.500 - 34 Q HA 4.150 - 34 Q CB 28.400 - 34 Q CG 34.200 - 34 Q C 177.240 - 35 A N 119.300 - 35 A HN 7.660 - 35 A CA 52.000 - 35 A HA 4.470 - 35 A CB 18.300 - 35 A C 176.890 - 36 G N 105.300 - 36 G HN 7.870 - 36 G CA 45.800 - 36 G HA3 4.010 - 36 G HA2 3.880 - 36 G C 173.700 - 37 F N 117.000 - 37 F HN 7.640 - 37 F CA 58.900 - 37 F HA 4.430 - 37 F CB 40.500 - 37 F C 175.780 - 38 I N 120.000 - 38 I HN 9.230 - 38 I CA 59.300 - 38 I HA 4.830 - 38 I CB 41.300 - 38 I C 176.750 - 39 F N 133.400 - 39 F HN 9.510 - 39 F CA 59.400 - 39 F HA 3.690 - 39 F CB 39.100 - 39 F C 176.030 - 40 G N 113.900 - 40 G HN 7.700 - 40 G CA 46.800 - 40 G HA3 4.080 - 40 G HA2 3.890 - 40 G C 172.530 - 41 D N 127.100 - 41 D HN 8.710 - 41 D CA 56.200 - 41 D HA 4.340 - 41 D CB 40.900 - 41 D C 177.080 - 42 M N 115.800 - 42 M HN 8.900 - 42 M CA 56.900 - 42 M HA 4.020 - 42 M CB 29.000 - 42 M CG 32.700 - 42 M C 174.280 - 43 N N 111.700 - 43 N HN 8.250 - 43 N CA 55.200 - 43 N HA 3.910 - 43 N CB 35.600 - 43 N C 173.060 - 44 I N 108.400 - 44 I HN 6.520 - 44 I CA 60.000 - 44 I HA 4.980 - 44 I CB 40.000 - 44 I C 173.420 - 45 Y N 115.300 - 45 Y HN 8.040 - 45 Y CA 58.400 - 45 Y HA 4.900 - 45 Y CB 42.800 - 45 Y C 175.990 - 46 H N 115.400 - 46 H HN 9.000 - 46 H CA 55.400 - 46 H HA 5.270 - 46 H CB 33.900 - 46 H C 173.910 - 47 R N 128.000 - 47 R HN 8.820 - 47 R CA 53.900 - 47 R HA 4.430 - 47 R CB 30.700 - 47 R CG 27.300 - 47 R C 174.840 - 48 H N 126.500 - 48 H HN 9.670 - 48 H CA 54.500 - 48 H HA 4.900 - 48 H CB 29.600 - 48 H C 173.500 - 57 A N 122.500 - 57 A HN 8.440 - 57 A CA 52.000 - 57 A HA 3.410 - 57 A CB 18.300 - 57 A C 176.380 - 58 L N 122.100 - 58 L HN 8.990 - 58 L CA 55.900 - 58 L HA 4.380 - 58 L CB 44.000 - 58 L CG 26.800 - 58 L C 177.280 - 59 F N 110.000 - 59 F HN 7.070 - 59 F CA 55.600 - 59 F HA 5.070 - 59 F CB 40.100 - 59 F C 174.390 - 60 S N 115.500 - 60 S HN 8.640 - 60 S CA 58.600 - 60 S HA 5.370 - 60 S CB 66.000 - 60 S C 170.300 - 61 L N 124.600 - 61 L HN 8.770 - 61 L CA 55.000 - 61 L HA 5.530 - 61 L CB 46.600 - 61 L CG 27.300 - 61 L C 173.380 - 62 A N 128.300 - 62 A HN 9.570 - 62 A CA 49.600 - 62 A HA 5.260 - 62 A CB 23.600 - 62 A C 175.600 - 63 N N 121.700 - 63 N HN 8.830 - 63 N CA 52.600 - 63 N HA 4.630 - 63 N CB 38.200 - 63 N C 176.600 - 64 M N 123.700 - 64 M HN 8.670 - 64 M CA 59.000 - 64 M HA 4.050 - 64 M CB 34.000 - 64 M CG 34.300 - 64 M C 176.900 - 65 V N 116.700 - 65 V HN 7.020 - 65 V CA 61.600 - 65 V HA 3.980 - 65 V CB 32.400 - 65 V C 176.000 - 66 K N 129.500 - 66 K HN 8.630 - 66 K CA 55.800 - 66 K HA 4.120 - 66 K CB 31.500 - 66 K CG 25.000 - 67 P CA 63.900 - 67 P HA 4.610 - 67 P CB 33.500 - 67 P CG 24.500 - 67 P C 176.450 - 68 G N 114.400 - 68 G HN 9.160 - 68 G CA 45.600 - 68 G HA3 4.330 - 68 G HA2 4.170 - 68 G C 173.600 - 69 T N 107.600 - 69 T HN 6.880 - 69 T CA 60.200 - 69 T HA 4.580 - 69 T CB 71.000 - 69 T C 174.400 - 70 F N 115.200 - 70 F HN 8.600 - 70 F CA 56.700 - 70 F HA 4.770 - 70 F CB 43.100 - 70 F C 174.460 - 71 D N 118.900 - 71 D HN 8.330 - 71 D CA 50.500 - 71 D HA 4.960 - 71 D CB 42.100 - 72 P CA 64.000 - 72 P HA 4.020 - 72 P CB 32.000 - 72 P CG 26.600 - 72 P C 176.890 - 74 M N 122.200 - 74 M HN 7.820 - 74 M CA 55.500 - 74 M HA 4.440 - 74 M CB 32.400 - 74 M CG 32.300 - 74 M C 174.580 - 77 F N 118.200 - 77 F HN 7.850 - 77 F CA 56.000 - 77 F HA 5.100 - 77 F CB 41.000 - 77 F C 173.400 - 78 T N 111.000 - 78 T HN 8.460 - 78 T CA 59.900 - 78 T HA 4.990 - 78 T CB 71.900 - 78 T C 173.600 - 79 T N 113.400 - 79 T HN 8.090 - 79 T CA 56.400 - 79 T HA 5.370 - 79 T CB 69.000 - 80 P CA 64.500 - 80 P HA 4.570 - 80 P CB 32.500 - 80 P CG 27.200 - 80 P C 176.430 - 81 G N 106.200 - 81 G HN 8.530 - 81 G CA 46.900 - 81 G HA3 5.020 - 81 G HA2 4.030 - 81 G C 171.100 - 82 V N 107.000 - 82 V HN 9.040 - 82 V CA 58.700 - 82 V HA 5.240 - 82 V CB 35.200 - 82 V C 173.440 - 83 T N 119.900 - 83 T HN 9.270 - 83 T CA 61.500 - 83 T HA 4.990 - 83 T CB 71.900 - 83 T C 172.490 - 84 I N 128.300 - 84 I HN 9.130 - 84 I CA 59.800 - 84 I HA 5.360 - 84 I CB 40.000 - 84 I C 173.880 - 85 F N 121.600 - 85 F HN 9.000 - 85 F CA 54.700 - 85 F HA 6.080 - 85 F CB 42.800 - 85 F C 173.270 - 86 M N 121.400 - 86 M HN 9.030 - 86 M CA 54.400 - 86 M HA 4.970 - 86 M CB 39.000 - 86 M CG 31.400 - 86 M C 174.320 - 87 Q N 127.500 - 87 Q HN 9.120 - 87 Q CA 55.800 - 87 Q HA 4.860 - 87 Q CB 29.900 - 87 Q CG 34.300 - 87 Q C 174.770 - 88 V N 119.600 - 88 V HN 8.810 - 88 V CA 58.100 - 88 V HA 4.520 - 88 V CB 34.000 - 89 P CA 63.000 - 89 P HA 4.720 - 89 P CB 35.600 - 89 P CG 25.300 - 89 P C 175.900 - 90 S N 118.200 - 90 S HN 9.900 - 90 S CA 56.900 - 90 S HA 4.600 - 90 S CB 64.900 - 90 S C 173.700 - 91 Y N 121.500 - 91 Y HN 8.370 - 91 Y CA 58.800 - 91 Y HA 4.420 - 91 Y CB 39.800 - 91 Y C 175.470 - 92 G N 112.200 - 92 G HN 7.890 - 92 G CA 45.100 - 92 G HA3 3.870 - 92 G HA2 3.410 - 92 G C 172.710 - 93 D N 121.500 - 93 D HN 8.500 - 93 D CA 53.100 - 93 D HA 4.670 - 93 D CB 41.300 - 93 D C 176.320 - 94 E N 125.500 - 94 E HN 9.990 - 94 E CA 61.600 - 94 E HA 3.990 - 94 E CB 30.000 - 94 E CG 37.600 - 94 E C 178.830 - 95 L N 118.300 - 95 L HN 8.250 - 95 L CA 58.000 - 95 L HA 4.270 - 95 L CB 40.900 - 95 L CG 27.700 - 95 L C 180.090 - 96 Q N 121.600 - 96 Q HN 7.810 - 96 Q CA 58.400 - 96 Q HA 4.190 - 96 Q CB 27.900 - 96 Q CG 33.700 - 96 Q C 179.470 - 97 N N 120.800 - 97 N HN 8.790 - 97 N CA 55.900 - 97 N HA 4.450 - 97 N CB 37.700 - 97 N C 177.070 - 98 F N 120.700 - 98 F HN 8.500 - 98 F CA 61.200 - 98 F HA 3.970 - 98 F CB 39.000 - 98 F C 175.710 - 99 K N 119.300 - 99 K HN 7.580 - 99 K CA 59.900 - 99 K HA 3.670 - 99 K CB 31.800 - 99 K CG 25.400 - 99 K C 179.240 - 100 L N 119.800 - 100 L HN 7.700 - 100 L CA 57.400 - 100 L HA 4.170 - 100 L CB 41.800 - 100 L CG 27.200 - 100 L C 179.450 - 101 M N 125.700 - 101 M HN 8.410 - 101 M CA 59.900 - 101 M HA 2.780 - 101 M CB 32.300 - 101 M CG 2.300 - 101 M C 177.030 - 102 L N 120.000 - 102 L HN 8.000 - 102 L CA 57.700 - 102 L HA 3.760 - 102 L CB 41.600 - 102 L CG 26.800 - 102 L C 178.250 - 103 Q N 117.000 - 103 Q HN 7.970 - 103 Q CA 58.900 - 103 Q HA 3.990 - 103 Q CB 28.700 - 103 Q CG 34.200 - 104 S N 116.400 - 104 S HN 8.280 - 104 S CA 63.000 - 104 S HA 4.360 - 104 S CB 63.000 - 104 S C 174.830 - 105 A N 124.200 - 105 A HN 8.460 - 105 A CA 55.400 - 105 A HA 3.670 - 105 A CB 18.200 - 105 A C 178.380 - 106 Q N 115.400 - 106 Q HN 8.410 - 106 Q CA 58.300 - 106 Q HA 3.750 - 106 Q CB 28.600 - 106 Q CG 33.900 - 106 Q C 177.860 - 107 H N 117.400 - 107 H HN 8.340 - 107 H CA 58.900 - 107 H HA 4.420 - 107 H CB 28.500 - 107 H C 177.350 - 108 I N 118.400 - 108 I HN 8.200 - 108 I CA 65.400 - 108 I HA 3.660 - 108 I CB 38.400 - 108 I C 177.390 - 109 A N 119.600 - 109 A HN 8.400 - 109 A CA 56.200 - 109 A HA 3.450 - 109 A CB 18.100 - 109 A C 179.490 - 110 D N 116.800 - 110 D HN 8.430 - 110 D CA 57.100 - 110 D HA 4.390 - 110 D CB 40.400 - 110 D C 178.950 - 111 E N 119.100 - 111 E HN 7.890 - 111 E CA 59.000 - 111 E HA 4.060 - 111 E CB 29.700 - 111 E CG 36.100 - 111 E C 178.890 - 112 V N 108.800 - 112 V HN 8.160 - 112 V CA 60.400 - 112 V HA 4.470 - 112 V CB 32.300 - 112 V C 175.710 - 113 G N 110.500 - 113 G HN 7.660 - 113 G CA 46.600 - 113 G HA3 3.900 - 113 G HA2 4.060 - 113 G C 175.240 - 114 G N 107.300 - 114 G HN 8.770 - 114 G CA 42.900 - 114 G HA3 4.630 - 114 G HA2 3.150 - 114 G C 175.990 - 115 V N 115.300 - 115 V HN 9.000 - 115 V CA 59.600 - 115 V HA 4.550 - 115 V CB 35.600 - 115 V C 175.380 - 116 V N 123.500 - 116 V HN 8.420 - 116 V CA 62.700 - 116 V HA 4.600 - 116 V CB 31.500 - 116 V C 175.120 - 117 L N 126.400 - 117 L HN 9.360 - 117 L CA 51.700 - 117 L HA 5.160 - 117 L CB 46.700 - 117 L CG 26.300 - 117 L C 176.440 - 118 D N 119.500 - 118 D HN 9.270 - 118 D CA 52.300 - 118 D HA 4.930 - 118 D CB 42.500 - 118 D C 177.460 - 119 D N 116.000 - 119 D HN 8.570 - 119 D CA 56.000 - 119 D HA 4.020 - 119 D CB 39.600 - 119 D C 176.980 - 120 Q N 121.100 - 120 Q HN 8.590 - 120 Q CA 54.500 - 120 Q HA 4.430 - 120 Q CB 28.800 - 120 Q CG 33.900 - 120 Q C 174.660 - 121 R N 111.900 - 121 R HN 8.180 - 121 R CA 58.200 - 121 R HA 3.540 - 121 R CB 25.700 - 121 R CG 28.200 - 121 R C 174.090 - 122 R N 119.100 - 122 R HN 8.540 - 122 R CA 54.200 - 122 R HA 4.660 - 122 R CB 31.200 - 122 R CG 27.200 - 122 R C 176.810 - 123 M N 121.400 - 123 M HN 8.680 - 123 M CA 57.000 - 123 M HA 4.230 - 123 M CB 32.100 - 123 M CG 32.000 - 123 M C 177.650 - 124 M N 125.000 - 124 M HN 8.190 - 124 M CA 55.900 - 124 M HA 4.570 - 124 M CB 31.400 - 124 M CG 32.100 - 124 M C 175.270 - 125 T N 114.900 - 125 T HN 7.010 - 125 T CA 58.400 - 125 T HA 5.040 - 125 T CB 70.600 - 126 P CA 65.100 - 126 P HA 4.290 - 126 P CB 31.900 - 126 P CG 27.900 - 126 P C 179.630 - 127 Q N 117.300 - 127 Q HN 8.380 - 127 Q CA 59.400 - 127 Q HA 4.020 - 127 Q CB 27.400 - 127 Q CG 33.800 - 127 Q C 178.030 - 128 K N 123.600 - 128 K HN 7.900 - 128 K CA 56.800 - 128 K HA 4.090 - 128 K CB 31.100 - 128 K CG 22.000 - 128 K C 179.910 - 129 L N 117.700 - 129 L HN 7.790 - 129 L CA 58.700 - 129 L HA 4.290 - 129 L CB 41.600 - 129 L CG 26.900 - 129 L C 180.020 - 130 R N 118.900 - 130 R HN 7.700 - 130 R CA 59.100 - 130 R HA 4.090 - 130 R CB 29.500 - 130 R CG 27.500 - 130 R C 177.950 - 131 E N 121.600 - 131 E HN 7.970 - 131 E CA 59.700 - 131 E HA 4.100 - 131 E CB 29.300 - 131 E CG 36.300 - 131 E C 179.770 - 132 Y N 117.400 - 132 Y HN 8.580 - 132 Y CA 59.400 - 132 Y HA 4.350 - 132 Y CB 38.600 - 132 Y C 178.230 - 133 Q N 116.300 - 133 Q HN 7.570 - 133 Q CA 59.700 - 133 Q HA 3.480 - 133 Q CB 28.900 - 133 Q CG 36.000 - 133 Q C 177.770 - 134 D N 121.500 - 134 D HN 8.600 - 134 D CA 57.500 - 134 D HA 4.450 - 134 D CB 39.800 - 134 D C 179.280 - 135 I N 123.200 - 135 I HN 8.180 - 135 I CA 65.500 - 135 I HA 3.720 - 135 I CB 37.800 - 135 I C 177.560 - 136 I N 118.800 - 136 I HN 7.730 - 136 I CA 66.500 - 136 I HA 3.310 - 136 I CB 37.800 - 136 I C 177.490 - 137 R N 118.300 - 137 R HN 8.170 - 137 R CA 60.000 - 137 R HA 3.880 - 137 R CB 30.300 - 137 R CG 28.300 - 137 R C 177.950 - 138 E N 120.200 - 138 E HN 8.190 - 138 E CA 59.600 - 138 E HA 4.050 - 138 E CB 29.500 - 138 E CG 36.100 - 138 E C 179.000 - 139 V N 119.500 - 139 V HN 8.200 - 139 V CA 65.400 - 139 V HA 3.930 - 139 V CB 31.300 - 139 V C 179.050 - 140 K N 121.000 - 140 K HN 8.350 - 140 K CA 59.200 - 140 K HA 4.040 - 140 K CB 31.100 - 140 K CG 24.000 - 140 K C 179.820 - 141 D N 120.100 - 141 D HN 8.350 - 141 D CA 56.500 - 141 D HA 4.470 - 141 D CB 40.400 - 141 D C 178.320 - 142 A N 121.700 - 142 A HN 8.170 - 142 A CA 53.800 - 142 A HA 4.210 - 142 A CB 19.600 - 142 A C 178.210 - 143 N N 115.800 - 143 N HN 7.620 - 143 N CA 53.500 - 143 N HA 4.770 - 143 N CB 40.700 - 143 N C 173.430 - 144 A N 129.400 - 144 A HN 7.410 - 144 A CA 54.400 - 144 A HA 4.130 - 144 A CB 19.800 - -S2 -1 0.177754305304 M -2 0.195134419549 D -3 0.25708408275 K -4 0.343459026121 P -5 0.439919293108 K -6 0.54669535208 R -7 0.668133098375 K -8 0.815846224749 E -9 0.856209570906 A -10 0.869106567078 V -11 0.865291308605 I -12 0.86462882887 I -13 0.868370544817 M -14 0.880963631442 N -15 0.883245642809 V -16 0.871928152292 A -17 0.83075698735 A -18 0.79474172545 H -19 0.77276748077 H -20 0.753951127271 G -21 0.752205368977 S -22 0.744200178891 E -23 0.790971368161 L -24 0.836558457903 N -25 0.897374768713 G -26 0.896613160553 E -27 0.889081703944 L -28 0.881020836903 L -29 0.888380938615 L -30 0.894005368269 N -31 0.900503105593 S -32 0.900284494747 I -33 0.889967021279 Q -34 0.825741975307 Q -35 0.744615473379 A -36 0.708940578493 G -37 0.743259692237 F -38 0.814191676428 I -39 0.864437543474 F -40 0.86758506444 G -41 0.880511354262 D -42 0.893086992253 M -43 0.90795035594 N -44 0.90245609182 I -45 0.874284439859 Y -46 0.846813686332 H -47 0.823127974003 R -48 0.806794162853 H -57 0.834722959624 A -58 0.84175563286 L -59 0.879532762516 F -60 0.906516944105 S -61 0.916575832921 L -62 0.902604031842 A -63 0.84921537777 N -64 0.814143193257 M -65 0.769253893907 V -66 0.765042567751 K -67 0.758178759174 P -68 0.778244330526 G -69 0.781238446239 T -70 0.759632382343 F -71 0.693050963537 D -72 0.637722500966 P -74 0.690798090129 M -77 0.870359506794 F -78 0.868606091094 T -79 0.866828777349 T -80 0.870380480855 P -81 0.89380249007 G -82 0.918635222431 V -83 0.927996608494 T -84 0.931512141329 I -85 0.922887347092 F -86 0.895012730387 M -87 0.857848962474 Q -88 0.829150009686 V -89 0.798430593228 P -90 0.772202816181 S -91 0.727602550192 Y -92 0.753623369853 G -93 0.794634997094 D -94 0.875670117223 E -95 0.879799046599 L -96 0.874011710516 Q -97 0.868345249547 N -98 0.872256875313 F -99 0.890574474965 K -100 0.895916549029 L -101 0.905311073897 M -102 0.883282955926 L -103 0.867128115988 Q -104 0.853205645833 S -105 0.863231123536 A -106 0.876691940769 Q -107 0.894126344735 H -108 0.906643911516 I -109 0.915384815415 A -110 0.910626345947 D -111 0.885157009983 E -112 0.865411645691 V -113 0.853128604007 G -114 0.859903877739 G -115 0.866383680784 V -116 0.864976476325 V -117 0.873255415051 L -118 0.862138542945 D -119 0.872859905698 D -120 0.862787302103 Q -121 0.867875615887 R -122 0.81209013111 R -123 0.784947933768 M -124 0.769455806206 M -125 0.811874986845 T -126 0.835628552055 P -127 0.856872648228 Q -128 0.855526668992 K -129 0.870162707692 L -130 0.871467612186 R -131 0.88533287627 E -132 0.891892627068 Y -133 0.907308450701 Q -134 0.913398840513 D -135 0.914403972451 I -136 0.914656882476 I -137 0.906144289212 R -138 0.898378513061 E -139 0.889800893655 V -140 0.879541931833 K -141 0.852385055093 D -142 0.804402147364 A -143 0.756310433058 N -144 0.732121914975 A - -pH -6.00 diff --git a/train_model/shifts/4718.tab b/train_model/shifts/4718.tab deleted file mode 100644 index 63e6c2f..0000000 --- a/train_model/shifts/4718.tab +++ /dev/null @@ -1,682 +0,0 @@ -REMARK 3 E HN 8.600 87.470 40.883 -REMARK 3 E C 175.900 87.470 40.883 -REMARK 3 E CA 56.490 87.470 40.883 -REMARK 3 E CB 29.990 87.470 40.883 -REMARK 3 E N 123.300 87.470 40.883 -REMARK 4 E HN 8.570 84.823 40.883 -REMARK 4 E C 176.400 84.823 40.883 -REMARK 4 E CA 56.290 84.823 40.883 -REMARK 4 E CB 29.990 84.823 40.883 -REMARK 4 E N 123.400 84.823 40.883 -REMARK 5 K HN 8.480 83.227 40.883 -REMARK 5 K C 176.600 83.227 40.883 -REMARK 5 K CA 56.290 83.227 40.883 -REMARK 5 K CB 32.490 83.227 40.883 -REMARK 5 K N 123.000 83.227 40.883 -REMARK 6 R HN 8.420 81.700 40.883 -REMARK 6 R C 176.200 81.700 40.883 -REMARK 6 R CA 55.890 81.700 40.883 -REMARK 6 R CB 30.490 81.700 40.883 -REMARK 6 R N 122.000 81.700 40.883 -REMARK 7 S HN 8.430 74.993 40.883 -REMARK 7 S C 174.700 74.993 40.883 -REMARK 7 S CA 58.190 74.993 40.883 -REMARK 7 S N 118.800 74.993 40.883 -REMARK 78 E HN 8.640 69.853 40.883 -REMARK 78 E C 176.900 69.853 40.883 -REMARK 78 E CA 56.990 69.853 40.883 -REMARK 78 E CB 29.490 69.853 40.883 -REMARK 78 E N 124.200 69.853 40.883 -REMARK 79 G HN 8.470 78.547 40.883 -REMARK 79 G C 173.600 78.547 40.883 -REMARK 79 G CA 44.990 78.547 40.883 -REMARK 79 G N 111.200 78.547 40.883 -REMARK 80 A HN 8.140 76.467 40.883 -REMARK 80 A C 177.800 76.467 40.883 -REMARK 80 A CA 52.590 76.467 40.883 -REMARK 80 A CB 19.390 76.467 40.883 -REMARK 80 A N 123.900 76.467 40.883 -REMARK 81 K HN 8.180 74.733 40.883 -REMARK 81 K C 176.300 74.733 40.883 -REMARK 81 K CA 56.490 74.733 40.883 -REMARK 81 K CB 32.490 74.733 40.883 -REMARK 81 K N 118.000 74.733 40.883 -REMARK 82 L HN 8.120 73.810 40.883 -REMARK 82 L C 176.700 73.810 40.883 -REMARK 82 L CA 55.090 73.810 40.883 -REMARK 82 L CB 41.190 73.810 40.883 -REMARK 82 L N 121.100 73.810 40.883 -REMARK 83 Q HN 8.180 72.753 40.883 -REMARK 83 Q C 174.900 72.753 40.883 -REMARK 83 Q CA 55.590 72.753 40.883 -REMARK 83 Q CB 29.890 72.753 40.883 -REMARK 83 Q N 120.500 72.753 40.883 - -DATA SEQUENCE MKEEKRSSTG FLVKQRAFLK LYMITMTEQE RLYGLKLLEV LRSEFKEIGF -DATA SEQUENCE KPNHTEVYRS LHELLDDGIL KQIKVKKEGA KLQEVVLYQF KDYEAAKLYK -DATA SEQUENCE KQLKVELDRS KKLIEKALSD NF - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 K C 175.900 - 2 K CA 56.580 - 2 K CB 33.100 - 9 T C 175.200 - 9 T CA 61.920 - 9 T CB 70.600 - 10 G HN 8.420 - 10 G C 173.300 - 10 G CA 45.090 - 10 G N 110.000 - 11 F HN 8.180 - 11 F C 173.600 - 11 F CA 54.840 - 11 F CB 38.000 - 11 F N 119.600 - 12 L HN 6.040 - 12 L C 176.100 - 12 L CA 53.010 - 12 L N 121.100 - 13 V HN 6.930 - 13 V C 172.900 - 13 V CA 60.730 - 13 V CB 33.190 - 13 V N 118.000 - 14 K HN 8.520 - 14 K C 177.900 - 14 K CA 55.780 - 14 K CB 33.200 - 14 K N 125.400 - 15 Q HN 8.940 - 15 Q C 177.700 - 15 Q CA 59.980 - 15 Q CB 27.960 - 15 Q N 123.000 - 16 R HN 8.820 - 16 R C 177.900 - 16 R CA 59.980 - 16 R CB 29.900 - 16 R N 116.800 - 17 A HN 6.630 - 17 A C 179.000 - 17 A CA 54.470 - 17 A CB 18.790 - 17 A N 120.200 - 18 F HN 8.120 - 18 F C 176.700 - 18 F CA 61.640 - 18 F CB 41.000 - 18 F N 119.300 - 19 L HN 8.620 - 19 L C 179.500 - 19 L CA 58.110 - 19 L CB 41.550 - 19 L N 116.800 - 20 K HN 8.650 - 20 K C 178.300 - 20 K CA 60.780 - 20 K N 118.300 - 21 L HN 7.930 - 21 L C 177.000 - 21 L CA 58.410 - 21 L N 118.000 - 22 Y HN 7.160 - 22 Y C 177.700 - 22 Y CA 62.940 - 22 Y CB 41.700 - 22 Y N 114.600 - 23 M HN 8.250 - 23 M C 174.500 - 23 M CA 58.380 - 23 M N 116.800 - 24 I HN 8.420 - 24 I C 177.600 - 24 I CA 66.960 - 24 I N 122.300 - 25 T HN 8.230 - 25 T C 178.500 - 25 T CA 66.020 - 25 T N 121.700 - 26 M HN 9.030 - 26 M C 179.600 - 26 M CA 59.780 - 26 M CB 27.460 - 26 M N 118.300 - 27 T HN 7.870 - 27 T C 179.500 - 27 T N 119.000 - 28 E HN 8.570 - 28 E C 178.300 - 28 E CA 60.180 - 28 E CB 30.060 - 28 E N 125.700 - 29 Q HN 7.580 - 29 Q C 174.100 - 29 Q CA 54.980 - 29 Q CB 27.960 - 29 Q N 114.600 - 30 E HN 7.960 - 30 E C 176.000 - 30 E CA 56.980 - 30 E CB 26.760 - 30 E N 115.600 - 31 R HN 8.550 - 31 R C 174.700 - 31 R CA 54.480 - 31 R CB 30.900 - 31 R N 112.800 - 32 L HN 8.170 - 32 L C 173.800 - 32 L CA 53.910 - 32 L CB 40.050 - 32 L N 125.100 - 33 Y HN 7.670 - 33 Y C 176.900 - 33 Y CA 56.440 - 33 Y CB 40.000 - 33 Y N 124.800 - 34 G HN 8.570 - 34 G C 175.000 - 34 G CA 46.690 - 35 L HN 8.550 - 35 L CA 56.610 - 35 L CB 42.350 - 35 L N 120.500 - 36 K HN 8.270 - 36 K C 175.600 - 36 K CA 55.780 - 36 K N 118.000 - 37 L HN 7.190 - 37 L C 177.700 - 37 L CA 58.510 - 37 L CB 42.350 - 37 L N 120.200 - 38 L HN 8.220 - 38 L C 178.000 - 38 L CA 58.310 - 38 L CB 42.050 - 38 L N 116.500 - 39 E HN 8.230 - 39 E C 179.700 - 39 E CA 59.880 - 39 E CB 28.760 - 39 E N 118.600 - 40 V HN 8.570 - 40 V C 176.700 - 40 V CA 66.630 - 40 V CB 31.790 - 40 V N 121.100 - 41 L HN 8.180 - 41 L C 176.700 - 41 L CA 57.410 - 41 L CB 41.850 - 41 L N 120.500 - 42 R HN 8.610 - 42 R C 180.000 - 42 R CA 60.180 - 42 R CB 29.500 - 42 R N 116.500 - 43 S HN 8.220 - 43 S C 176.300 - 43 S CA 61.640 - 43 S CB 63.000 - 43 S N 114.600 - 44 E HN 7.580 - 44 E C 177.600 - 44 E CA 57.980 - 44 E CB 28.960 - 44 E N 121.100 - 45 F HN 6.930 - 45 F C 176.100 - 45 F CA 56.440 - 45 F CB 40.700 - 45 F N 111.800 - 46 K HN 7.360 - 46 K C 178.500 - 46 K CA 60.080 - 46 K CB 32.400 - 46 K N 121.400 - 47 E HN 8.810 - 47 E C 178.000 - 47 E CA 58.980 - 47 E CB 28.860 - 47 E N 118.600 - 48 I HN 7.860 - 48 I C 176.400 - 48 I CA 62.060 - 48 I CB 39.970 - 48 I N 117.400 - 49 G HN 8.010 - 49 G C 173.800 - 49 G CA 44.690 - 50 F HN 6.810 - 50 F C 173.100 - 50 F CA 54.440 - 50 F CB 40.500 - 50 F N 120.500 - 51 K HN 8.790 - 51 K C 171.500 - 51 K CA 52.180 - 51 K CB 33.200 - 51 K N 110.900 - 52 P C 175.100 - 52 P CA 61.480 - 52 P CB 31.200 - 53 N HN 8.920 - 53 N C 175.200 - 53 N CA 51.840 - 53 N CB 40.300 - 53 N N 120.800 - 54 H C 176.600 - 54 H CA 60.540 - 55 T HN 7.880 - 55 T C 176.700 - 55 T CA 66.320 - 55 T CB 68.500 - 55 T N 114.300 - 56 E HN 7.930 - 56 E CA 58.680 - 56 E CB 28.960 - 56 E N 119.900 - 57 V HN 7.920 - 57 V C 176.700 - 57 V CA 67.630 - 57 V N 120.800 - 58 Y HN 8.310 - 58 Y C 178.700 - 58 Y CA 62.540 - 58 Y CB 37.600 - 58 Y N 117.400 - 59 R HN 8.600 - 59 R C 178.800 - 59 R CA 59.380 - 59 R CB 29.900 - 59 R N 119.600 - 60 S HN 7.830 - 60 S C 174.500 - 60 S CA 63.840 - 60 S CB 63.000 - 60 S N 116.500 - 61 L HN 7.440 - 61 L C 178.100 - 61 L CA 57.710 - 61 L CB 42.050 - 61 L N 120.800 - 62 H HN 8.270 - 62 H C 177.300 - 62 H CA 59.640 - 62 H CB 28.100 - 62 H N 114.600 - 63 E HN 8.390 - 63 E C 178.300 - 63 E CA 59.880 - 63 E N 119.900 - 64 L HN 7.360 - 64 L C 180.100 - 64 L CA 57.910 - 64 L N 117.100 - 65 L HN 7.740 - 65 L C 180.500 - 65 L CA 57.310 - 65 L N 120.500 - 66 D HN 9.110 - 66 D C 178.600 - 66 D CA 57.340 - 66 D CB 40.000 - 66 D N 124.200 - 67 D HN 8.590 - 67 D C 177.000 - 67 D CA 54.840 - 67 D CB 40.000 - 67 D N 117.100 - 68 G HN 7.830 - 68 G C 174.000 - 68 G CA 44.990 - 69 I HN 7.990 - 69 I C 177.800 - 69 I CA 64.060 - 69 I N 117.700 - 69 I CB 38.270 - 70 L HN 7.090 - 70 L C 174.600 - 70 L CA 52.510 - 70 L CB 46.750 - 70 L N 117.700 - 71 K HN 9.100 - 71 K C 173.000 - 71 K CA 54.480 - 71 K CB 36.100 - 71 K N 115.600 - 72 Q HN 8.740 - 72 Q C 174.600 - 72 Q CA 54.680 - 72 Q CB 31.560 - 72 Q N 121.700 - 73 I HN 8.820 - 73 I C 173.800 - 73 I CA 59.360 - 73 I CB 40.770 - 73 I N 124.800 - 74 K HN 8.250 - 74 K C 176.100 - 74 K CA 54.980 - 74 K CB 34.000 - 74 K N 123.000 - 75 V HN 8.830 - 75 V C 174.800 - 75 V CA 60.630 - 75 V CB 34.790 - 75 V N 122.000 - 76 K HN 8.470 - 76 K C 176.100 - 76 K CA 55.780 - 76 K CB 33.400 - 76 K N 124.500 - 77 K HN 8.520 - 77 K C 175.800 - 77 K CA 55.380 - 77 K CB 34.400 - 77 K N 124.800 - 84 E HN 8.370 - 84 E C 175.600 - 84 E CA 55.580 - 84 E CB 31.760 - 84 E N 121.400 - 85 V HN 8.790 - 85 V C 174.300 - 85 V CA 61.130 - 85 V CB 34.490 - 85 V N 121.700 - 86 V HN 8.190 - 86 V C 175.000 - 86 V CA 62.030 - 86 V CB 32.990 - 86 V N 123.600 - 87 L HN 8.940 - 87 L C 173.500 - 87 L CA 53.610 - 87 L CB 44.950 - 87 L N 110.300 - 88 Y HN 7.580 - 88 Y C 174.300 - 88 Y CA 57.240 - 88 Y CB 40.200 - 88 Y N 118.300 - 89 Q HN 8.430 - 89 Q C 175.000 - 89 Q CA 52.780 - 89 Q CB 34.060 - 89 Q N 118.300 - 90 F HN 9.040 - 90 F C 176.200 - 90 F CA 60.740 - 90 F CB 38.600 - 90 F N 117.400 - 91 K HN 8.860 - 91 K C 175.500 - 91 K CA 57.080 - 91 K CB 33.000 - 91 K N 124.200 - 92 D HN 7.450 - 92 D C 175.400 - 92 D CA 52.540 - 92 D CB 41.000 - 92 D N 117.100 - 93 Y HN 9.000 - 93 Y C 177.800 - 93 Y CA 58.840 - 93 Y CB 40.800 - 93 Y N 124.800 - 94 E HN 8.180 - 94 E C 179.600 - 94 E CA 59.380 - 94 E CB 32.760 - 94 E N 118.300 - 95 A HN 7.860 - 95 A C 181.000 - 95 A CA 54.370 - 95 A CB 18.190 - 95 A N 122.300 - 96 A HN 7.590 - 96 A C 178.700 - 96 A CA 55.270 - 96 A CB 19.290 - 96 A N 121.700 - 97 K HN 8.050 - 97 K C 180.100 - 97 K CA 59.880 - 97 K CB 31.900 - 97 K N 117.400 - 98 L HN 7.780 - 98 L C 178.900 - 98 L CA 57.710 - 98 L CB 41.350 - 98 L N 120.500 - 99 Y HN 8.050 - 99 Y C 178.000 - 99 Y CA 61.240 - 99 Y N 121.400 - 100 K HN 8.380 - 100 K C 177.900 - 100 K CA 61.480 - 100 K CB 32.500 - 100 K N 117.100 - 101 K HN 7.760 - 101 K C 179.500 - 101 K CA 59.880 - 101 K CB 32.100 - 101 K N 117.400 - 102 Q HN 7.870 - 102 Q C 179.100 - 102 Q CA 58.280 - 102 Q CB 27.760 - 102 Q N 119.000 - 103 L HN 8.340 - 103 L C 179.200 - 103 L CA 55.010 - 103 L CB 41.050 - 103 L N 122.700 - 104 K HN 8.290 - 104 K C 177.700 - 104 K CA 59.480 - 104 K CB 31.800 - 104 K N 121.400 - 105 V HN 6.880 - 105 V C 179.500 - 105 V CA 66.030 - 105 V CB 31.590 - 105 V N 116.500 - 106 E HN 7.570 - 106 E C 180.700 - 106 E CA 59.080 - 106 E CB 30.260 - 106 E N 117.700 - 107 L HN 9.030 - 107 L C 173.000 - 107 L CA 58.210 - 107 L N 123.300 - 108 D HN 8.740 - 108 D C 179.500 - 108 D CA 57.540 - 108 D N 121.700 - 109 R HN 8.090 - 109 R C 178.100 - 109 R CA 59.580 - 109 R CB 29.600 - 109 R N 120.500 - 110 S HN 7.160 - 110 S C 174.500 - 110 S CA 62.940 - 110 S N 114.600 - 111 K HN 8.600 - 111 K C 177.600 - 111 K CA 60.380 - 111 K N 122.000 - 112 K HN 7.650 - 112 K C 179.900 - 112 K CA 59.480 - 112 K CB 32.700 - 112 K N 117.100 - 113 L HN 8.320 - 113 L C 178.500 - 113 L CA 58.310 - 113 L CB 42.150 - 113 L N 121.100 - 114 I HN 8.040 - 114 I C 177.700 - 114 I CA 64.060 - 114 I N 118.600 - 115 E HN 8.690 - 115 E C 179.600 - 115 E CA 59.880 - 115 E CB 29.060 - 115 E N 118.000 - 116 K HN 8.420 - 116 K C 177.500 - 116 K CA 59.480 - 116 K N 121.700 - 117 A HN 8.260 - 117 A C 182.100 - 117 A CA 54.470 - 117 A CB 19.790 - 117 A N 120.800 - 118 L HN 8.470 - 118 L C 178.600 - 118 L CA 58.110 - 118 L CB 42.750 - 118 L N 119.300 - 119 S HN 8.100 - 119 S C 176.900 - 119 S CA 60.640 - 119 S CB 63.700 - 119 S N 114.300 - 120 D HN 8.920 - 120 D C 178.400 - 120 D CA 56.140 - 120 D CB 41.300 - 120 D N 116.800 - 121 N HN 6.990 - 121 N C 171.500 - 121 N CA 54.340 - 121 N CB 41.700 - 121 N N 111.200 - 122 F HN 7.020 - 122 F C 179.700 - 122 F CA 58.640 - 122 F CB 41.300 - 122 F N 120.500 - -S2 -2 0.41507069243 K -9 0.333904391131 T -10 0.523352444351 G -11 0.819098410013 F -12 0.882062408254 L -13 0.886092448766 V -14 0.87558917058 K -15 0.885475803857 Q -16 0.8936653472 R -17 0.899007124469 A -18 0.89709122356 F -19 0.898817042734 L -20 0.908452565795 K -21 0.910942962732 L -22 0.920096666289 Y -23 0.924124728846 M -24 0.936041003499 I -25 0.942678958804 T -26 0.945033744504 M -27 0.936901120536 T -28 0.910289883905 E -29 0.8786865202 Q -30 0.855669341868 E -31 0.849861923337 R -32 0.845515071418 L -33 0.821169916717 Y -34 0.782508288491 G -35 0.773217671966 L -36 0.787806027243 K -37 0.838753562395 L -38 0.869469443695 L -39 0.890787561946 E -40 0.888717072397 V -41 0.889063362169 L -42 0.894746788845 R -43 0.890972554001 S -44 0.889670452239 E -45 0.887459501975 F -46 0.885076101984 K -47 0.842950488695 E -48 0.814477046407 I -49 0.816775865991 G -50 0.86143266286 F -51 0.882954955041 K -52 0.882278106725 P -53 0.878382940621 N -54 0.894124239755 H -55 0.904687312341 T -56 0.909909313028 E -57 0.91086775728 V -58 0.91293902674 Y -59 0.904797397667 R -60 0.900034376504 S -61 0.897646841247 L -62 0.909296038195 H -63 0.912645489528 E -64 0.918960676132 L -65 0.913441902242 L -66 0.899727021522 D -67 0.854874582943 D -68 0.847900018627 G -69 0.862893068491 I -70 0.907706594991 L -71 0.913713562572 K -72 0.886088471167 Q -73 0.865891211169 I -74 0.822553463862 K -75 0.80031380279 V -76 0.745563877072 K -77 0.7375952023 K -84 0.629204475944 E -85 0.762403047891 V -86 0.813634416819 V -87 0.87710427419 L -88 0.879071332631 Y -89 0.874979991967 Q -90 0.836874844476 F -91 0.796809156027 K -92 0.80549431315 D -93 0.840634617873 Y -94 0.89521150551 E -95 0.901052680246 A -96 0.897264318028 A -97 0.895473829578 K -98 0.895177103345 L -99 0.901103351083 Y -100 0.906511765925 K -101 0.90345905185 K -102 0.886567194512 Q -103 0.874804942129 L -104 0.886065967945 K -105 0.911245794873 V -106 0.931188532368 E -107 0.930916487746 L -108 0.924387378041 D -109 0.908277580922 R -110 0.903121644122 S -111 0.894125252279 K -112 0.891170847651 K -113 0.885057319757 L -114 0.885569970007 I -115 0.894192446726 E -116 0.888194584637 K -117 0.882819287818 A -118 0.866935128734 L -119 0.855253851755 S -120 0.841603907576 D -121 0.835738056826 N -122 0.835937536677 F - -pH -6.00 diff --git a/train_model/shifts/4722.tab b/train_model/shifts/4722.tab deleted file mode 100644 index 9182ae9..0000000 --- a/train_model/shifts/4722.tab +++ /dev/null @@ -1,1048 +0,0 @@ -REMARK 43 I HN 8.890 69.820 43.515 -REMARK 43 I HA 3.920 69.820 43.515 -REMARK 43 I CA 68.352 69.820 43.515 -REMARK 43 I CB 34.852 69.820 43.515 -REMARK 43 I N 120.267 69.820 43.515 -REMARK 44 P HA 3.940 70.983 43.515 -REMARK 44 P CA 67.052 70.983 43.515 -REMARK 44 P CB 31.652 70.983 43.515 -REMARK 45 Q HN 7.400 72.920 43.515 -REMARK 45 Q HA 4.200 72.920 43.515 -REMARK 45 Q CA 59.352 72.920 43.515 -REMARK 45 Q CB 30.552 72.920 43.515 -REMARK 45 Q CG 35.800 72.920 43.515 -REMARK 45 Q N 116.667 72.920 43.515 -REMARK 46 I HN 8.880 74.787 43.515 -REMARK 46 I HA 3.500 74.787 43.515 -REMARK 46 I CA 66.852 74.787 43.515 -REMARK 46 I CB 38.752 74.787 43.515 -REMARK 46 I N 122.167 74.787 43.515 -REMARK 47 F HN 8.670 90.770 43.515 -REMARK 47 F HA 3.620 90.770 43.515 -REMARK 47 F CA 62.852 90.770 43.515 -REMARK 47 F CB 38.452 90.770 43.515 -REMARK 47 F N 120.867 90.770 43.515 -REMARK 48 E HN 8.090 95.963 43.515 -REMARK 48 E HA 4.090 95.963 43.515 -REMARK 48 E CA 59.152 95.963 43.515 -REMARK 48 E CB 30.552 95.963 43.515 -REMARK 48 E CG 37.400 95.963 43.515 -REMARK 48 E N 117.667 95.963 43.515 -REMARK 49 K HN 8.630 89.593 43.515 -REMARK 49 K HA 4.250 89.593 43.515 -REMARK 49 K CA 58.752 89.593 43.515 -REMARK 49 K CB 33.952 89.593 43.515 -REMARK 49 K CG 26.100 89.593 43.515 -REMARK 49 K N 116.667 89.593 43.515 -REMARK 50 K HN 8.300 82.083 43.515 -REMARK 50 K HA 4.440 82.083 43.515 -REMARK 50 K CA 56.252 82.083 43.515 -REMARK 50 K CB 34.852 82.083 43.515 -REMARK 50 K CG 30.000 82.083 43.515 -REMARK 50 K N 116.667 82.083 43.515 -REMARK 51 G HN 7.660 80.740 43.515 -REMARK 51 G HA2 4.480 80.740 43.515 -REMARK 51 G HA3 4.100 80.740 43.515 -REMARK 51 G CA 44.452 80.740 43.515 -REMARK 51 G N 109.867 80.740 43.515 -REMARK 52 E HN 8.580 80.127 43.515 -REMARK 52 E CA 59.652 80.127 43.515 -REMARK 52 E CB 29.452 80.127 43.515 -REMARK 52 E N 122.067 80.127 43.515 -REMARK 53 A HN 8.610 73.753 43.515 -REMARK 53 A HA 4.020 73.753 43.515 -REMARK 53 A CA 55.752 73.753 43.515 -REMARK 53 A CB 17.152 73.753 43.515 -REMARK 53 A N 121.167 73.753 43.515 -REMARK 163 G HN 8.090 72.693 43.515 -REMARK 163 G HA2 4.000 72.693 43.515 -REMARK 163 G HA3 4.750 72.693 43.515 -REMARK 163 G CA 45.752 72.693 43.515 -REMARK 163 G N 108.467 72.693 43.515 -REMARK 164 N HN 8.120 90.667 43.515 -REMARK 164 N HA 3.970 90.667 43.515 -REMARK 164 N CA 53.352 90.667 43.515 -REMARK 164 N CB 39.252 90.667 43.515 -REMARK 164 N N 118.967 90.667 43.515 -REMARK 165 A HN 8.250 99.527 43.515 -REMARK 165 A HA 4.350 99.527 43.515 -REMARK 165 A CA 52.952 99.527 43.515 -REMARK 165 A CB 18.952 99.527 43.515 -REMARK 165 A N 124.367 99.527 43.515 -REMARK 166 L HN 8.140 100.617 43.515 -REMARK 166 L HA 4.400 100.617 43.515 -REMARK 166 L CA 55.252 100.617 43.515 -REMARK 166 L CB 42.252 100.617 43.515 -REMARK 166 L CG 27.700 100.617 43.515 -REMARK 166 L N 120.767 100.617 43.515 - -DATA SEQUENCE MRIYLIGFMc SGKSTVGSLL SRSLNIPFYD VDEEVQKREG LSIPQIFEKK -DATA SEQUENCE GEAYFRKLEF EVLKDLSEKE NVVISTGGGL GANEEALNFM KSRGTTVFID -DATA SEQUENCE IPFEVFLERc KDSKERPLLK RPLDEIKNLF EERRKIYSKA DIKVKGEKPP -DATA SEQUENCE EEVVKEILLS LEGNALGG -DATA SEQUENCE EEVVKEILLS LEGNALGG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M HA 4.280 - 1 M CA 55.152 - 1 M CB 33.352 - 1 M CG 30.852 - 2 R HN 8.740 - 2 R HA 5.200 - 2 R CA 54.952 - 2 R CB 32.552 - 2 R CG 28.552 - 2 R N 124.767 - 3 I HN 8.280 - 3 I HA 4.700 - 3 I CA 59.252 - 3 I CB 40.352 - 3 I N 124.067 - 4 Y HN 8.970 - 4 Y HA 5.480 - 4 Y CA 56.252 - 4 Y CB 42.252 - 4 Y N 125.367 - 5 L HN 9.140 - 5 L HA 5.430 - 5 L CA 53.552 - 5 L CB 42.352 - 5 L CG 28.152 - 5 L N 122.867 - 6 I HN 9.690 - 6 I HA 4.650 - 6 I CA 58.252 - 6 I CB 42.252 - 6 I N 121.167 - 7 G HN 8.300 - 7 G CA 43.552 - 7 G N 109.167 - 8 F HN 9.860 - 8 F HA 4.930 - 8 F CA 57.852 - 8 F CB 39.852 - 8 F N 122.067 - 9 M HN 5.800 - 9 M HA 4.750 - 9 M CA 58.252 - 9 M CB 37.052 - 9 M N 121.567 - 10 c HN 9.910 - 10 c HA 4.360 - 10 c CA 60.152 - 10 c CB 42.152 - 10 c N 110.767 - 11 S HN 8.240 - 11 S HA 4.100 - 11 S CA 60.052 - 11 S CB 63.652 - 11 S N 111.467 - 12 G HN 9.430 - 12 G HA2 3.990 - 12 G HA3 4.090 - 12 G CA 45.652 - 12 G N 112.967 - 13 K HN 8.520 - 13 K HA 3.630 - 13 K CA 60.252 - 13 K CB 31.452 - 13 K N 120.567 - 14 S HN 8.470 - 14 S HA 4.490 - 14 S CA 61.952 - 14 S CB 62.252 - 14 S N 114.967 - 15 T HN 7.840 - 15 T HA 3.880 - 15 T CA 65.952 - 15 T CB 68.452 - 15 T N 121.367 - 16 V HN 8.570 - 16 V HA 3.300 - 16 V CA 66.852 - 16 V CB 31.852 - 16 V N 122.067 - 17 G HN 8.700 - 17 G HA2 3.480 - 17 G HA3 3.480 - 17 G CA 48.552 - 17 G N 107.967 - 18 S HN 7.160 - 18 S HA 3.240 - 18 S CA 61.552 - 18 S CB 62.852 - 18 S N 117.367 - 19 L HN 7.310 - 19 L HA 4.060 - 19 L CA 57.752 - 19 L CB 42.652 - 19 L N 122.467 - 20 L HN 9.140 - 20 L HA 3.990 - 20 L CA 57.852 - 20 L CB 42.652 - 20 L N 123.767 - 21 S HN 8.270 - 21 S HA 4.020 - 21 S CA 62.052 - 21 S CB 62.052 - 21 S N 115.067 - 22 R HN 7.440 - 22 R HA 4.240 - 22 R CA 58.752 - 22 R CB 30.052 - 22 R CG 28.152 - 22 R N 121.667 - 23 S HN 7.850 - 23 S HA 4.270 - 23 S CA 61.952 - 23 S CB 63.452 - 23 S N 115.767 - 24 L HN 7.800 - 24 L HA 4.320 - 24 L CA 54.752 - 24 L CB 43.652 - 24 L CG 27.352 - 24 L N 118.067 - 25 N HN 8.010 - 25 N HA 4.390 - 25 N CA 54.252 - 25 N CB 37.352 - 25 N N 118.467 - 26 I HN 7.820 - 26 I HA 4.880 - 26 I CA 58.652 - 26 I CB 39.752 - 26 I N 113.167 - 27 P HA 4.380 - 27 P CA 63.252 - 27 P CB 33.052 - 27 P CG 28.152 - 28 F HN 7.710 - 28 F HA 5.730 - 28 F CA 54.852 - 28 F CB 42.652 - 28 F N 119.767 - 29 Y HN 8.300 - 29 Y HA 4.130 - 29 Y CA 57.152 - 29 Y CB 45.052 - 29 Y N 124.867 - 30 D HN 8.880 - 30 D HA 4.020 - 30 D CA 51.552 - 30 D CB 44.352 - 30 D N 121.967 - 31 V HN 8.910 - 31 V HA 3.290 - 31 V CA 68.452 - 31 V CB 31.752 - 31 V N 126.667 - 32 D HN 8.510 - 32 D HA 4.140 - 32 D CA 57.952 - 32 D CB 39.452 - 32 D N 118.667 - 33 E HN 7.940 - 33 E HA 4.120 - 33 E CA 59.052 - 33 E CB 30.052 - 33 E N 121.167 - 34 E HN 8.660 - 34 E HA 4.150 - 34 E CA 59.052 - 34 E CB 29.752 - 34 E N 120.567 - 35 V HN 9.330 - 35 V HA 3.550 - 35 V CA 67.452 - 35 V CB 31.152 - 35 V N 121.167 - 36 Q HN 7.440 - 36 Q HA 4.450 - 36 Q CA 59.252 - 36 Q CB 30.052 - 36 Q CG 36.252 - 36 Q N 117.767 - 37 K HN 8.130 - 37 K HA 4.080 - 37 K CA 59.252 - 37 K CB 32.652 - 37 K N 120.967 - 38 R HN 8.090 - 38 R HA 4.120 - 38 R CA 58.852 - 38 R CB 30.152 - 38 R CG 28.152 - 38 R N 118.667 - 39 E HN 8.170 - 39 E HA 4.170 - 39 E CA 56.852 - 39 E CB 31.952 - 39 E CG 37.952 - 39 E N 116.267 - 40 G HN 8.170 - 40 G HA2 4.040 - 40 G HA3 3.870 - 40 G CA 45.952 - 40 G N 108.467 - 41 L HN 7.130 - 41 L HA 4.720 - 41 L CA 52.452 - 41 L CB 48.552 - 41 L N 118.167 - 42 S HN 8.510 - 42 S HA 4.820 - 42 S CA 56.752 - 42 S CB 64.552 - 42 S N 114.667 - 54 Y HN 7.900 - 54 Y HA 4.020 - 54 Y CA 61.152 - 54 Y CB 38.352 - 54 Y N 120.367 - 55 F HN 7.520 - 55 F HA 3.850 - 55 F CA 62.152 - 55 F CB 38.852 - 55 F N 120.767 - 56 R HN 8.760 - 56 R HA 4.310 - 56 R CA 56.352 - 56 R CB 28.352 - 56 R N 116.267 - 57 K HN 7.460 - 57 K HA 4.080 - 57 K CA 58.952 - 57 K CB 32.852 - 57 K CG 24.952 - 57 K N 120.867 - 58 L HN 7.780 - 58 L HA 3.940 - 58 L CA 57.252 - 58 L CB 41.852 - 58 L CG 27.352 - 58 L N 122.467 - 59 E HN 8.750 - 59 E HA 3.660 - 59 E CA 59.152 - 59 E CB 26.852 - 59 E CG 35.452 - 59 E N 116.467 - 60 F HN 6.710 - 60 F HA 4.590 - 60 F CA 57.252 - 60 F CB 37.852 - 60 F N 120.567 - 61 E HN 7.840 - 61 E HA 3.540 - 61 E CA 60.652 - 61 E CB 36.252 - 61 E CG 28.952 - 61 E N 120.867 - 62 V HN 8.670 - 62 V HA 3.530 - 62 V CA 66.552 - 62 V CB 30.652 - 62 V N 120.167 - 63 L HN 7.970 - 63 L HA 3.890 - 63 L CA 58.752 - 63 L CB 41.752 - 63 L CG 27.352 - 63 L N 120.967 - 64 K HN 8.140 - 64 K HA 3.720 - 64 K CA 60.652 - 64 K CB 31.552 - 64 K CG 24.952 - 64 K N 121.667 - 65 D HN 7.890 - 65 D HA 4.250 - 65 D CA 57.652 - 65 D CB 40.952 - 65 D N 122.067 - 66 L HN 8.650 - 66 L HA 3.780 - 66 L CA 56.952 - 66 L CB 42.852 - 66 L CG 26.552 - 66 L N 119.667 - 67 S HN 7.470 - 67 S HA 4.190 - 67 S CA 60.652 - 67 S CB 63.052 - 67 S N 109.867 - 68 E HN 7.380 - 68 E HA 4.100 - 68 E CA 58.252 - 68 E CB 29.752 - 68 E CG 36.252 - 68 E N 120.067 - 69 K HN 7.330 - 69 K HA 4.190 - 69 K CA 56.352 - 69 K CB 33.052 - 69 K CG 26.552 - 69 K N 119.867 - 70 E HN 8.440 - 70 E HA 3.980 - 70 E CA 58.152 - 70 E CB 31.052 - 70 E CG 37.052 - 70 E N 121.067 - 71 N HN 7.580 - 71 N HA 5.350 - 71 N CA 51.452 - 71 N CB 40.152 - 71 N N 116.467 - 72 V HN 8.150 - 72 V HA 4.750 - 72 V CA 60.552 - 72 V CB 34.952 - 72 V N 118.667 - 73 V HN 8.690 - 73 V HA 4.840 - 73 V CA 60.652 - 73 V CB 33.652 - 73 V N 124.767 - 74 I HN 9.150 - 74 I HA 5.340 - 74 I CA 58.752 - 74 I CB 41.352 - 74 I N 126.467 - 75 S HN 9.170 - 75 S HA 5.050 - 75 S CA 58.152 - 75 S CB 64.552 - 75 S N 121.967 - 76 T HN 7.610 - 76 T HA 4.500 - 76 T CA 60.552 - 76 T CB 72.252 - 76 T N 113.867 - 77 G HN 8.120 - 77 G HA2 4.320 - 77 G HA3 4.580 - 77 G CA 46.052 - 77 G N 109.967 - 78 G HN 7.980 - 78 G HA2 4.050 - 78 G HA3 4.370 - 78 G CA 47.752 - 78 G N 108.067 - 79 G HN 9.630 - 79 G HA2 3.830 - 79 G HA3 3.830 - 79 G CA 46.052 - 79 G N 111.167 - 80 L HN 6.960 - 80 L HA 4.090 - 80 L CA 57.352 - 80 L CB 41.652 - 80 L CG 24.952 - 80 L N 125.967 - 81 G HN 7.370 - 81 G HA2 3.770 - 81 G HA3 4.100 - 81 G CA 46.052 - 81 G N 100.467 - 82 A HN 6.430 - 82 A HA 4.240 - 82 A CA 50.052 - 82 A CB 19.252 - 82 A N 114.167 - 83 N HN 6.980 - 83 N HA 4.690 - 83 N CA 52.552 - 83 N CB 38.752 - 83 N N 120.967 - 84 E HN 9.010 - 84 E HA 3.620 - 84 E CA 60.652 - 84 E CB 29.652 - 84 E CG 37.952 - 84 E N 127.567 - 85 E HN 7.950 - 85 E HA 4.120 - 85 E CA 59.752 - 85 E CB 29.652 - 85 E N 119.367 - 86 A HN 7.530 - 86 A HA 3.860 - 86 A CA 54.952 - 86 A CB 17.552 - 86 A N 124.667 - 87 L HN 9.050 - 87 L HA 4.010 - 87 L CA 58.252 - 87 L CB 40.452 - 87 L CG 28.152 - 87 L N 122.867 - 88 N HN 8.360 - 88 N HA 4.450 - 88 N CA 55.952 - 88 N CB 37.452 - 88 N N 118.167 - 89 F HN 8.020 - 89 F HA 4.170 - 89 F CA 61.552 - 89 F CB 37.952 - 89 F N 123.167 - 90 M HN 8.780 - 90 M HA 4.120 - 90 M CA 60.652 - 90 M CB 36.252 - 90 M CG 30.552 - 90 M N 121.667 - 91 K HN 8.510 - 91 K HA 4.260 - 91 K CA 59.652 - 91 K CB 32.552 - 91 K N 116.967 - 92 S HN 7.530 - 92 S HA 4.400 - 92 S CA 59.652 - 92 S CB 63.452 - 92 S N 112.667 - 93 R HN 7.450 - 93 R HA 4.560 - 93 R CA 55.152 - 93 R CB 32.652 - 93 R CG 26.552 - 93 R N 120.867 - 94 G HN 8.390 - 94 G HA2 4.380 - 94 G HA3 4.480 - 94 G CA 47.052 - 94 G N 112.367 - 95 T HN 8.570 - 95 T HA 4.710 - 95 T CA 62.552 - 95 T CB 70.852 - 95 T N 118.467 - 96 T HN 9.740 - 96 T HA 5.240 - 96 T CA 59.652 - 96 T CB 72.252 - 96 T N 118.567 - 97 V HN 9.230 - 97 V HA 4.870 - 97 V CA 59.752 - 97 V CB 33.952 - 97 V N 124.467 - 98 F HN 9.580 - 98 F HA 5.380 - 98 F CA 52.452 - 98 F CB 39.852 - 98 F N 129.067 - 99 I HN 8.650 - 99 I HA 3.920 - 99 I CA 60.752 - 99 I CB 35.852 - 99 I N 129.567 - 100 D HN 8.010 - 100 D HA 3.970 - 100 D CA 53.452 - 100 D CB 42.252 - 100 D N 127.867 - 101 I HN 7.660 - 101 I HA 5.050 - 101 I CA 57.452 - 101 I CB 40.852 - 101 I N 119.667 - 102 P HA 4.910 - 102 P CA 61.752 - 102 P CB 32.852 - 102 P CG 28.152 - 103 F HN 9.420 - 103 F HA 3.350 - 103 F CA 62.052 - 103 F CB 38.752 - 103 F N 126.767 - 104 E HN 9.580 - 104 E HA 3.810 - 104 E CA 60.152 - 104 E CB 28.252 - 104 E CG 37.952 - 104 E N 115.167 - 105 V HN 7.060 - 105 V HA 3.840 - 105 V CA 65.052 - 105 V CB 31.552 - 105 V N 120.967 - 106 F HN 7.320 - 106 F HA 4.090 - 106 F CA 60.752 - 106 F CB 36.852 - 106 F N 123.067 - 107 L HN 7.760 - 107 L HA 2.900 - 107 L CA 57.052 - 107 L CB 41.852 - 107 L CG 26.552 - 107 L N 120.067 - 108 E HN 7.160 - 108 E HA 3.910 - 108 E CA 59.052 - 108 E CB 30.052 - 108 E CG 36.252 - 108 E N 117.367 - 109 R HN 7.920 - 109 R HA 4.160 - 109 R CA 58.752 - 109 R CB 32.552 - 109 R N 116.467 - 110 c HN 8.310 - 110 c HA 4.660 - 110 c CA 58.552 - 110 c CB 39.552 - 110 c N 120.467 - 111 K HN 7.220 - 111 K HA 3.960 - 111 K CA 58.752 - 111 K CB 31.852 - 111 K CG 24.052 - 111 K N 120.167 - 112 D HN 8.310 - 112 D HA 4.530 - 112 D CA 53.852 - 112 D CB 40.752 - 112 D N 118.867 - 113 S HN 7.720 - 113 S HA 4.350 - 113 S CA 58.752 - 113 S CB 63.552 - 113 S N 116.067 - 114 K HN 8.600 - 114 K HA 4.340 - 114 K CA 56.752 - 114 K CB 32.952 - 114 K N 125.267 - 115 E HN 8.360 - 115 E HA 4.330 - 115 E CA 56.552 - 115 E CB 29.552 - 115 E CG 36.252 - 115 E N 116.967 - 116 R HN 7.180 - 116 R HA 4.590 - 116 R CA 53.252 - 116 R CB 31.152 - 116 R CG 28.952 - 116 R N 120.167 - 117 P HA 4.000 - 117 P CA 64.752 - 117 P CB 32.352 - 117 P CG 27.352 - 118 L HN 8.450 - 118 L HA 3.910 - 118 L CA 58.652 - 118 L CB 40.352 - 118 L N 118.967 - 119 L HN 7.540 - 119 L HA 4.320 - 119 L CA 55.252 - 119 L CB 39.352 - 119 L N 113.467 - 120 K HN 7.160 - 120 K HA 4.320 - 120 K CA 56.352 - 120 K CB 32.052 - 120 K CG 25.752 - 120 K N 117.667 - 121 R HN 7.540 - 121 R HA 4.500 - 121 R CA 54.452 - 121 R CB 28.252 - 121 R CG 28.952 - 121 R N 120.367 - 122 P HA 4.470 - 122 P CA 62.652 - 122 P CB 32.752 - 122 P CG 28.952 - 123 L HN 8.740 - 123 L HA 4.180 - 123 L CA 58.352 - 123 L CB 41.852 - 123 L CG 27.352 - 123 L N 125.167 - 124 D HN 8.900 - 124 D HA 5.130 - 124 D CA 57.252 - 124 D CB 40.252 - 124 D N 116.367 - 125 E HN 7.380 - 125 E CA 59.352 - 125 E CB 30.052 - 125 E N 120.067 - 126 I HN 8.000 - 126 I HA 3.890 - 126 I CA 63.952 - 126 I CB 36.952 - 126 I N 122.567 - 127 K HN 8.840 - 127 K HA 3.530 - 127 K CA 59.252 - 127 K CB 31.752 - 127 K CG 28.952 - 127 K N 122.467 - 128 N HN 7.620 - 128 N HA 4.450 - 128 N CA 56.352 - 128 N CB 38.352 - 128 N N 117.767 - 129 L HN 8.180 - 129 L HA 4.230 - 129 L CA 57.752 - 129 L CB 42.852 - 129 L CG 28.152 - 129 L N 122.367 - 130 F HN 8.730 - 130 F HA 3.550 - 130 F CA 61.652 - 130 F CB 38.852 - 130 F N 120.467 - 131 E HN 8.040 - 131 E HA 3.980 - 131 E CA 59.052 - 131 E CB 29.452 - 131 E CG 37.052 - 131 E N 118.467 - 132 E HN 8.410 - 132 E HA 4.030 - 132 E CA 58.852 - 132 E CB 29.652 - 132 E CG 36.252 - 132 E N 120.167 - 133 R HN 8.830 - 133 R HA 3.650 - 133 R CA 59.252 - 133 R CB 31.152 - 133 R N 118.567 - 134 R HN 7.760 - 134 R HA 3.730 - 134 R CA 59.952 - 134 R CB 29.352 - 134 R CG 27.352 - 134 R N 119.367 - 135 K HN 6.970 - 135 K HA 3.960 - 135 K CA 58.852 - 135 K CB 32.552 - 135 K CG 26.552 - 135 K N 116.767 - 136 I HN 7.130 - 136 I HA 3.790 - 136 I CA 62.152 - 136 I CB 36.952 - 136 I N 118.867 - 137 Y HN 8.140 - 137 Y HA 3.950 - 137 Y CA 57.152 - 137 Y CB 35.952 - 137 Y N 117.767 - 138 S HN 7.220 - 138 S HA 4.100 - 138 S CA 61.152 - 138 S CB 63.952 - 138 S N 130.667 - 139 K HN 7.820 - 139 K HA 4.300 - 139 K CA 56.752 - 139 K CB 31.552 - 139 K CG 26.552 - 139 K N 121.767 - 140 A HN 7.780 - 140 A HA 4.200 - 140 A CA 51.952 - 140 A CB 20.452 - 140 A N 121.367 - 141 D HN 8.270 - 141 D HA 4.410 - 141 D CA 58.152 - 141 D CB 42.352 - 141 D N 119.867 - 142 I HN 8.230 - 142 I HA 4.410 - 142 I CA 59.752 - 142 I CB 42.352 - 142 I N 118.167 - 143 K HN 8.760 - 143 K HA 5.430 - 143 K CA 54.952 - 143 K CB 33.852 - 143 K CG 29.652 - 143 K N 128.467 - 144 V HN 8.690 - 144 V HA 4.790 - 144 V CA 58.652 - 144 V CB 34.552 - 144 V N 118.567 - 145 K HN 8.640 - 145 K HA 4.490 - 145 K CA 56.252 - 145 K CB 31.552 - 145 K CG 29.752 - 145 K N 122.967 - 146 G HN 8.540 - 146 G HA2 3.290 - 146 G HA3 4.110 - 146 G CA 46.152 - 146 G N 109.167 - 147 E HN 10.220 - 147 E HA 4.310 - 147 E CA 56.752 - 147 E CB 28.752 - 147 E CG 37.052 - 147 E N 123.667 - 148 K HN 7.110 - 148 K HA 4.490 - 148 K CA 54.352 - 148 K CB 31.952 - 148 K CG 25.752 - 148 K N 121.667 - 149 P HA 4.130 - 149 P CA 63.952 - 149 P CB 32.252 - 149 P CG 26.552 - 150 P HA 4.120 - 150 P CA 65.852 - 150 P CB 31.952 - 151 E HN 9.660 - 151 E HA 3.870 - 151 E CA 60.152 - 151 E CB 28.352 - 151 E CG 37.052 - 151 E N 116.467 - 152 E HN 7.650 - 152 E HA 4.150 - 152 E CA 58.252 - 152 E CB 29.652 - 152 E CG 37.052 - 152 E N 119.767 - 153 V HN 7.750 - 153 V HA 3.840 - 153 V CA 66.052 - 153 V CB 31.252 - 153 V N 123.567 - 154 V HN 8.390 - 154 V HA 3.320 - 154 V CA 67.552 - 154 V CB 31.552 - 154 V N 118.567 - 155 K HN 7.250 - 155 K HA 3.910 - 155 K CA 60.152 - 155 K CB 32.152 - 155 K CG 29.752 - 155 K N 118.467 - 156 E HN 7.730 - 156 E HA 4.030 - 156 E CA 59.852 - 156 E CB 29.152 - 156 E CG 37.052 - 156 E N 119.467 - 157 I HN 8.470 - 157 I HA 3.400 - 157 I CA 66.552 - 157 I CB 37.852 - 157 I N 121.367 - 158 L HN 8.620 - 158 L HA 3.910 - 158 L CA 58.552 - 158 L CB 41.352 - 158 L N 119.367 - 159 L HN 7.970 - 159 L HA 4.180 - 159 L CA 57.752 - 159 L CB 41.852 - 159 L CG 27.352 - 159 L N 119.267 - 160 S HN 7.820 - 160 S HA 4.440 - 160 S CA 61.552 - 160 S CB 63.552 - 160 S N 115.767 - 161 L HN 8.110 - 161 L HA 4.200 - 161 L CA 56.252 - 161 L CB 42.052 - 161 L CG 30.552 - 161 L N 121.967 - 162 E HN 7.840 - 162 E HA 4.230 - 162 E CA 57.352 - 162 E CB 29.752 - 162 E CG 36.252 - 162 E N 119.367 - 167 G HN 8.280 - 167 G HA2 4.000 - 167 G HA3 4.750 - 167 G CA 45.252 - 167 G N 109.867 - 168 G HN 7.920 - 168 G HA2 3.800 - 168 G HA3 4.000 - 168 G CA 45.752 - 168 G N 115.667 - -S2 -1 0.846443085944 M -2 0.864994091291 R -3 0.891739165199 I -4 0.914564657009 Y -5 0.916345441155 L -6 0.899359119961 I -7 0.874609562938 G -8 0.868806116542 F -9 0.881092965392 M -10 0.883562316261 C -11 0.864714913062 S -12 0.844966037417 G -13 0.861541428527 K -14 0.887237038426 S -15 0.914939120043 T -16 0.918929823102 V -17 0.916531160843 G -18 0.908291328227 S -19 0.889066440441 L -20 0.872678066095 L -21 0.861717932518 S -22 0.842927104288 R -23 0.822459592084 S -24 0.80639613619 L -25 0.800157415645 N -26 0.827736640065 I -27 0.848230441244 P -28 0.88848519632 F -29 0.898665815438 Y -30 0.919433748629 D -31 0.926792691734 V -32 0.918413723293 D -33 0.901965526348 E -34 0.891816666486 E -35 0.89303273643 V -36 0.884345493364 Q -37 0.859122243978 K -38 0.81726215298 R -39 0.806456838823 E -40 0.810410398839 G -41 0.84368149297 L -42 0.844514084517 S -54 0.884301118294 Y -55 0.880512403402 F -56 0.845167704941 R -57 0.843052566604 K -58 0.839725233576 L -59 0.877390499413 E -60 0.888291100437 F -61 0.913699561572 E -62 0.914796731923 V -63 0.919559615461 L -64 0.91294786322 K -65 0.906708683111 D -66 0.883916248266 L -67 0.848581301063 S -68 0.814790339898 E -69 0.803829958382 K -70 0.825355918039 E -71 0.859664133058 N -72 0.893008947184 V -73 0.902309853352 V -74 0.895394503259 I -75 0.846964732375 S -76 0.814503710916 T -77 0.788169170503 G -78 0.8007448317 G -79 0.802987959148 G -80 0.825672773958 L -81 0.828614815381 G -82 0.85682898364 A -83 0.866305913107 N -84 0.894903553341 E -85 0.889578209791 E -86 0.882084647501 A -87 0.870432794898 L -88 0.875810313586 N -89 0.886313053274 F -90 0.884415992027 M -91 0.856838102674 K -92 0.831401846857 S -93 0.817908495632 R -94 0.8366817813 G -95 0.864976880905 T -96 0.90356175302 T -97 0.921097486132 V -98 0.923061044323 F -99 0.902634262515 I -100 0.893045321323 D -101 0.898137202822 I -102 0.916706075594 P -103 0.928726874501 F -104 0.920649347587 E -105 0.910215097881 V -106 0.905842950375 F -107 0.906621424325 L -108 0.891073863674 E -109 0.869783815613 R -110 0.843481460303 C -111 0.81330061654 K -112 0.693643489793 D -113 0.544379426028 S -114 0.503866813946 K -115 0.553040670516 E -116 0.710174664834 R -117 0.804079371177 P -118 0.833104591349 L -119 0.776819207656 L -120 0.698604571081 K -121 0.673775134796 R -122 0.71987520924 P -123 0.81483304172 L -124 0.874428464568 D -125 0.8842422207 E -126 0.884593303555 I -127 0.878122262668 K -128 0.877854839848 N -129 0.876652642788 L -130 0.886862578669 F -131 0.887038587607 E -132 0.892511217594 E -133 0.894906424475 R -134 0.894176095833 R -135 0.882357631769 K -136 0.873780072391 I -137 0.863563274524 Y -138 0.837119589324 S -139 0.816779279464 K -140 0.821415625038 A -141 0.859399143234 D -142 0.891213171978 I -143 0.89986273309 K -144 0.879159282281 V -145 0.826717974785 K -146 0.777590118704 G -147 0.757697456687 E -148 0.77331572447 K -149 0.822563792816 P -150 0.858216241518 P -151 0.88901823743 E -152 0.892991097081 E -153 0.906567779883 V -154 0.916813398541 V -155 0.921909596828 K -156 0.919476892895 E -157 0.913027849801 I -158 0.892753237186 L -159 0.84277765053 L -160 0.784192982581 S -161 0.72434976091 L -162 0.699243270946 E -167 0.719903023064 G -168 0.722326821979 G - -pH -6.51 diff --git a/train_model/shifts/4735.tab b/train_model/shifts/4735.tab deleted file mode 100644 index d85fbc8..0000000 --- a/train_model/shifts/4735.tab +++ /dev/null @@ -1,1084 +0,0 @@ -REMARK 33 K N 118.640 79.750 48.901 -REMARK 33 K HN 7.610 79.750 48.901 -REMARK 33 K C 175.100 79.750 48.901 -REMARK 33 K CA 58.800 79.750 48.901 -REMARK 33 K HA 4.110 79.750 48.901 -REMARK 33 K CB 32.200 79.750 48.901 -REMARK 34 Q N 119.170 82.190 48.901 -REMARK 34 Q HN 8.380 82.190 48.901 -REMARK 34 Q C 178.000 82.190 48.901 -REMARK 34 Q CA 57.800 82.190 48.901 -REMARK 34 Q HA 4.110 82.190 48.901 -REMARK 34 Q CB 28.600 82.190 48.901 -REMARK 35 R N 116.160 78.503 48.901 -REMARK 35 R HN 7.950 78.503 48.901 -REMARK 35 R C 176.900 78.503 48.901 -REMARK 35 R CA 56.300 78.503 48.901 -REMARK 35 R HA 4.380 78.503 48.901 -REMARK 35 R CB 30.800 78.503 48.901 -REMARK 112 S N 112.460 80.053 48.901 -REMARK 112 S HN 7.450 80.053 48.901 -REMARK 112 S C 171.300 80.053 48.901 -REMARK 112 S CA 56.900 80.053 48.901 -REMARK 112 S HA 4.710 80.053 48.901 -REMARK 112 S CB 64.500 80.053 48.901 - -DATA SEQUENCE MAEDGPQKQQ LDMPLVLDQD LTKQMRLRVE SLKQRGEKKQ DGEKLLRPAE -DATA SEQUENCE SVYRLDFIQQ QKLQFDHWNV VLDKPGKVTI TGTSQNWTPD LTNLMTRQLL -DATA SEQUENCE DPAAIFWRKE DSDAMDWNEA DALEFGERLS DLAKIRKVMY FLITFGEGVE -DATA SEQUENCE PANLKASVVF NQL -DATA SEQUENCE PANLKASVVF NQL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 A C 177.900 - 2 A CA 52.500 - 2 A CB 18.700 - 3 E N 120.890 - 3 E HN 8.560 - 3 E C 177.900 - 3 E CA 56.600 - 3 E HA 4.280 - 3 E CB 29.900 - 4 D N 121.400 - 4 D HN 8.270 - 4 D C 176.300 - 4 D CA 54.100 - 4 D HA 4.660 - 4 D CB 40.700 - 5 G N 109.380 - 5 G HN 8.040 - 5 G CA 44.400 - 5 G HA2 4.060 - 5 G HA3 3.730 - 6 P C 182.300 - 6 P CA 62.800 - 6 P HA 4.370 - 6 P CB 31.900 - 7 Q N 121.140 - 7 Q HN 8.400 - 7 Q C 176.200 - 7 Q CA 55.300 - 7 Q HA 4.280 - 7 Q CB 29.400 - 8 K N 123.210 - 8 K HN 8.270 - 8 K C 178.700 - 8 K CA 55.600 - 8 K HA 4.330 - 8 K CB 32.600 - 9 Q N 122.940 - 9 Q HN 8.550 - 9 Q C 177.900 - 9 Q CA 55.600 - 9 Q HA 4.440 - 9 Q CB 29.400 - 10 Q N 121.550 - 10 Q HN 8.340 - 10 Q C 175.800 - 10 Q CA 55.300 - 10 Q HA 5.040 - 10 Q CB 31.300 - 11 L N 122.970 - 11 L HN 9.070 - 11 L C 175.100 - 11 L CA 53.400 - 11 L HA 4.660 - 11 L CB 44.800 - 13 M N 125.380 - 13 M HN 9.060 - 13 M CA 52.800 - 13 M HA 5.100 - 13 M CB 33.200 - 14 P C 175.700 - 14 P CA 62.200 - 14 P HA 4.310 - 14 P CB 32.200 - 15 L N 123.050 - 15 L HN 8.430 - 15 L C 176.300 - 15 L CA 55.000 - 15 L HA 4.820 - 15 L CB 42.000 - 16 V N 122.060 - 16 V HN 8.950 - 16 V C 175.100 - 16 V CA 59.700 - 16 V HA 4.600 - 16 V CB 34.500 - 17 L N 130.630 - 17 L HN 8.320 - 17 L C 175.800 - 17 L CA 56.300 - 17 L HA 5.400 - 17 L CB 41.100 - 18 D N 130.900 - 18 D HN 9.450 - 18 D CA 52.500 - 18 D HA 4.820 - 18 D CB 41.100 - 19 Q N 127.970 - 19 Q HN 8.710 - 19 Q C 178.700 - 19 Q CA 59.400 - 19 Q HA 4.000 - 19 Q CB 28.600 - 20 D N 120.900 - 20 D HN 8.290 - 20 D C 178.800 - 20 D CA 57.500 - 20 D HA 4.550 - 20 D CB 40.600 - 21 L N 123.580 - 21 L HN 8.610 - 21 L C 179.400 - 21 L CA 57.200 - 21 L HA 4.220 - 21 L CB 41.600 - 22 T N 116.240 - 22 T HN 8.170 - 22 T C 175.500 - 22 T CA 68.800 - 22 T HA 3.840 - 22 T CB 70.700 - 23 K N 120.890 - 23 K HN 8.040 - 23 K C 179.000 - 23 K CA 60.000 - 23 K HA 4.060 - 23 K CB 31.400 - 24 Q N 119.780 - 24 Q HN 8.180 - 24 Q C 179.900 - 24 Q CA 59.100 - 24 Q HA 4.060 - 24 Q CB 28.400 - 25 M N 120.160 - 25 M HN 8.370 - 25 M C 180.400 - 25 M CA 60.000 - 25 M HA 4.280 - 25 M CB 34.100 - 26 R N 122.470 - 26 R HN 8.740 - 26 R C 180.200 - 26 R CA 59.500 - 26 R HA 4.220 - 26 R CB 28.100 - 27 L N 121.840 - 27 L HN 8.630 - 27 L C 180.100 - 27 L CA 57.200 - 27 L HA 4.170 - 27 L CB 41.300 - 28 R N 122.750 - 28 R HN 7.730 - 28 R C 177.700 - 28 R CA 58.800 - 28 R HA 4.280 - 28 R CB 28.400 - 29 V N 118.480 - 29 V HN 7.230 - 29 V C 178.800 - 29 V CA 66.900 - 29 V HA 3.620 - 29 V CB 31.700 - 30 E N 119.260 - 30 E HN 7.850 - 30 E C 179.300 - 30 E CA 58.800 - 30 E HA 4.170 - 30 E CB 29.400 - 31 S N 117.000 - 31 S HN 8.740 - 31 S C 176.900 - 31 S CA 61.600 - 31 S HA 4.280 - 31 S CB 62.700 - 32 L N 121.880 - 32 L HN 7.860 - 32 L C 179.500 - 32 L CA 57.800 - 32 L HA 4.000 - 32 L CB 41.600 - 36 G N 110.580 - 36 G HN 7.950 - 36 G C 174.800 - 36 G CA 46.300 - 36 G HA2 3.890 - 36 G HA3 3.950 - 37 E N 120.590 - 37 E HN 7.880 - 37 E CA 54.700 - 37 E HA 4.440 - 37 E CB 31.700 - 38 K N 122.240 - 38 K HN 8.900 - 38 K CA 55.600 - 38 K HA 4.220 - 39 K N 123.730 - 39 K HN 8.410 - 39 K CA 55.900 - 39 K HA 4.380 - 40 Q N 123.110 - 40 Q HN 8.610 - 40 Q CA 55.600 - 40 Q HA 4.380 - 40 Q CB 29.500 - 41 D N 124.590 - 41 D HN 8.620 - 41 D C 175.800 - 41 D CA 55.900 - 41 D HA 4.660 - 41 D CB 40.700 - 42 G C 174.600 - 42 G CA 45.300 - 42 G HA2 3.770 - 42 G HA3 2.910 - 43 E N 124.230 - 43 E HN 8.070 - 43 E C 175.500 - 43 E CA 57.200 - 43 E HA 4.490 - 43 E CB 31.300 - 44 K N 129.210 - 44 K HN 9.060 - 44 K C 173.300 - 44 K CA 53.100 - 44 K HA 4.380 - 44 K CB 31.200 - 45 L N 128.270 - 45 L HN 8.350 - 45 L C 177.100 - 45 L CA 52.200 - 45 L HA 4.660 - 45 L CB 41.100 - 46 L N 127.070 - 46 L HN 8.780 - 46 L C 178.000 - 46 L CA 55.300 - 46 L HA 4.280 - 46 L CB 43.000 - 47 R N 130.230 - 47 R HN 9.310 - 47 R CA 54.400 - 47 R HA 4.710 - 47 R CB 28.900 - 48 P C 177.700 - 49 A N 115.880 - 49 A HN 7.520 - 49 A C 175.800 - 49 A CA 52.500 - 49 A HA 4.600 - 49 A CB 19.100 - 50 E N 118.200 - 50 E HN 8.220 - 50 E C 177.300 - 50 E CA 54.100 - 50 E HA 5.860 - 50 E CB 32.700 - 51 S N 115.470 - 51 S HN 8.980 - 51 S C 171.500 - 51 S CA 58.800 - 51 S HA 5.040 - 51 S CB 68.800 - 52 V N 124.560 - 52 V HN 8.490 - 52 V C 174.900 - 52 V CA 62.500 - 52 V HA 5.150 - 52 V CB 31.700 - 53 Y N 129.040 - 53 Y HN 9.940 - 53 Y C 174.400 - 53 Y CA 55.600 - 53 Y HA 5.420 - 53 Y CB 43.000 - 54 R N 122.030 - 54 R HN 10.000 - 54 R C 173.200 - 54 R CA 54.100 - 54 R HA 5.530 - 54 R CB 35.500 - 55 L N 128.290 - 55 L HN 8.980 - 55 L C 173.700 - 55 L CA 53.800 - 55 L HA 4.770 - 55 L CB 46.800 - 56 D N 126.390 - 56 D HN 8.640 - 56 D C 175.100 - 56 D CA 52.800 - 56 D HA 4.990 - 56 D CB 40.700 - 57 F N 124.330 - 57 F HN 8.570 - 57 F C 177.400 - 57 F CA 58.800 - 57 F HA 4.600 - 57 F CB 37.900 - 58 I N 123.670 - 58 I HN 7.560 - 58 I C 175.700 - 58 I CA 62.800 - 58 I HA 3.950 - 58 I CB 38.100 - 59 Q N 116.020 - 59 Q HN 7.300 - 59 Q CA 54.400 - 59 Q HA 4.440 - 59 Q CB 31.700 - 60 Q N 117.020 - 60 Q HN 8.280 - 60 Q CA 56.300 - 60 Q HA 4.060 - 61 Q C 174.800 - 61 Q CA 54.100 - 61 Q CB 30.000 - 61 Q HA 4.330 - 62 K N 115.790 - 62 K HN 8.720 - 62 K C 174.800 - 62 K CA 56.900 - 62 K HA 3.730 - 62 K CB 29.400 - 63 L N 115.620 - 63 L HN 7.510 - 63 L C 177.900 - 63 L CA 53.800 - 63 L HA 4.930 - 63 L CB 44.800 - 64 Q N 121.060 - 64 Q HN 8.670 - 64 Q C 175.400 - 64 Q CA 53.800 - 64 Q HA 4.820 - 64 Q CB 33.100 - 65 F N 131.440 - 65 F HN 9.510 - 65 F C 175.500 - 65 F CA 60.900 - 65 F HA 4.880 - 65 F CB 39.200 - 66 D N 128.000 - 66 D HN 7.920 - 66 D C 174.100 - 66 D CA 55.600 - 66 D HA 4.600 - 66 D CB 44.800 - 67 H N 107.100 - 67 H HN 6.810 - 67 H C 172.100 - 67 H CA 56.300 - 67 H HA 4.330 - 67 H CB 28.900 - 68 W N 121.340 - 68 W HN 9.150 - 68 W C 176.000 - 68 W CA 57.200 - 68 W HA 4.380 - 68 W CB 31.300 - 69 N N 123.040 - 69 N HN 8.740 - 69 N C 173.000 - 69 N CA 51.600 - 69 N HA 4.880 - 69 N CB 37.800 - 70 V N 125.030 - 70 V HN 7.680 - 70 V C 174.100 - 70 V CA 61.300 - 70 V HA 4.440 - 70 V CB 32.700 - 71 V N 125.470 - 71 V HN 8.680 - 71 V C 175.100 - 71 V CA 60.100 - 71 V HA 4.380 - 71 V CB 35.500 - 72 L N 126.840 - 72 L HN 7.730 - 72 L C 177.600 - 72 L CA 51.900 - 72 L HA 5.530 - 72 L CB 45.800 - 73 D N 122.450 - 73 D HN 8.780 - 73 D C 174.800 - 73 D CA 53.400 - 73 D HA 4.440 - 73 D CB 39.700 - 74 K N 117.550 - 74 K HN 7.450 - 74 K CA 53.400 - 74 K HA 4.660 - 74 K CB 32.200 - 75 P C 175.500 - 75 P CA 63.000 - 75 P HA 4.110 - 75 P CB 31.900 - 76 G N 108.790 - 76 G HN 8.310 - 76 G C 170.200 - 76 G CA 44.700 - 76 G HA2 4.280 - 76 G HA3 4.040 - 77 K N 120.620 - 77 K HN 7.650 - 77 K C 174.400 - 77 K CA 54.700 - 77 K HA 5.420 - 77 K CB 36.600 - 78 V N 116.700 - 78 V HN 9.130 - 78 V C 173.200 - 78 V CA 59.100 - 78 V HA 5.040 - 78 V CB 35.500 - 79 T N 118.720 - 79 T HN 8.080 - 79 T C 173.000 - 79 T CA 61.600 - 79 T HA 4.930 - 79 T CB 70.600 - 80 I N 128.710 - 80 I HN 9.920 - 80 I C 173.500 - 80 I CA 61.900 - 80 I HA 4.330 - 80 I CB 37.900 - 81 T N 124.760 - 81 T HN 8.840 - 81 T C 175.700 - 81 T CA 60.900 - 81 T HA 5.040 - 81 T CB 69.700 - 82 G N 115.440 - 82 G HN 9.830 - 82 G C 171.300 - 82 G CA 45.300 - 82 G HA2 4.240 - 82 G HA3 3.310 - 83 T N 109.280 - 83 T HN 7.080 - 83 T C 172.900 - 83 T CA 59.100 - 83 T HA 5.310 - 83 T CB 72.000 - 84 S N 110.730 - 84 S HN 8.540 - 84 S CA 58.100 - 84 S HA 4.280 - 84 S CB 64.100 - 85 Q C 175.100 - 85 Q HA 5.300 - 85 Q CB 29.700 - 86 N N 114.460 - 86 N HN 8.150 - 86 N C 176.200 - 86 N CA 52.500 - 86 N HA 4.710 - 86 N CB 38.800 - 87 W N 121.890 - 87 W HN 7.940 - 87 W C 176.000 - 87 W CA 56.600 - 87 W HA 4.990 - 87 W CB 27.500 - 88 T N 126.820 - 88 T HN 8.380 - 88 T CA 57.500 - 88 T HA 4.490 - 88 T CB 69.300 - 89 P C 176.300 - 89 P CA 64.700 - 89 P HA 3.770 - 89 P CB 32.200 - 90 D N 112.920 - 90 D HN 8.360 - 90 D C 176.200 - 90 D CA 54.700 - 90 D HA 4.380 - 90 D CB 39.700 - 91 L N 118.310 - 91 L HN 7.730 - 91 L C 177.400 - 91 L CA 55.600 - 91 L HA 4.600 - 91 L CB 45.200 - 92 T N 109.160 - 92 T HN 7.820 - 92 T CA 59.700 - 92 T HA 4.770 - 92 T CB 71.600 - 93 N C 174.800 - 93 N CA 53.100 - 93 N CB 38.700 - 94 L N 126.250 - 94 L HN 8.820 - 94 L C 174.900 - 94 L CA 55.300 - 94 L HA 3.290 - 94 L CB 40.700 - 95 M N 123.010 - 95 M HN 7.660 - 95 M C 178.500 - 95 M CA 52.200 - 95 M HA 5.100 - 95 M CB 33.600 - 96 T N 119.490 - 96 T HN 8.990 - 96 T C 175.100 - 96 T CA 66.600 - 96 T HA 3.620 - 96 T CB 67.800 - 97 R N 122.070 - 97 R HN 8.300 - 97 R C 176.500 - 97 R CA 55.000 - 97 R HA 4.440 - 98 Q N 118.010 - 98 Q HN 7.860 - 98 Q C 174.400 - 98 Q CA 55.300 - 98 Q HA 4.280 - 98 Q CB 28.900 - 99 L N 120.720 - 99 L HN 7.240 - 99 L C 176.600 - 99 L CA 54.400 - 99 L HA 4.600 - 99 L CB 40.200 - 100 L N 123.590 - 100 L HN 8.130 - 100 L C 176.800 - 100 L CA 54.400 - 100 L HA 4.280 - 100 L CB 42.000 - 101 D N 124.720 - 101 D HN 8.370 - 101 D CA 50.600 - 101 D HA 4.710 - 101 D CB 43.900 - 102 P C 174.900 - 102 P CA 62.500 - 102 P HA 4.770 - 102 P CB 34.400 - 103 A N 121.500 - 103 A HN 7.940 - 103 A C 176.800 - 103 A CA 50.600 - 103 A HA 4.600 - 103 A CB 20.900 - 104 A N 122.900 - 104 A HN 8.520 - 104 A C 173.800 - 104 A CA 50.300 - 104 A HA 4.710 - 104 A CB 20.500 - 105 I N 125.660 - 105 I HN 8.660 - 105 I C 173.500 - 105 I CA 60.600 - 105 I HA 4.880 - 105 I CB 40.200 - 106 F N 122.680 - 106 F HN 8.700 - 106 F C 174.900 - 106 F CA 55.400 - 106 F HA 5.310 - 106 F CB 43.100 - 107 W N 119.520 - 107 W HN 9.100 - 107 W C 172.100 - 107 W CA 56.300 - 107 W HA 5.700 - 107 W CB 32.200 - 108 R N 121.950 - 108 R HN 8.980 - 108 R C 176.600 - 108 R CA 54.400 - 108 R HA 5.150 - 108 R CB 33.600 - 109 K N 128.630 - 109 K HN 9.400 - 109 K C 176.500 - 109 K CA 56.000 - 109 K HA 4.600 - 109 K CB 33.600 - 110 E N 119.400 - 110 E HN 8.880 - 110 E C 176.900 - 110 E CA 58.400 - 110 E HA 4.060 - 110 E CB 29.800 - 111 D N 116.850 - 111 D HN 8.480 - 111 D C 175.400 - 111 D CA 54.100 - 111 D HA 4.490 - 111 D CB 39.700 - 113 D N 124.090 - 113 D HN 8.500 - 113 D C 175.200 - 113 D CA 53.800 - 113 D HA 4.600 - 114 A N 123.190 - 114 A HN 7.950 - 114 A C 177.300 - 114 A CA 51.300 - 114 A HA 4.490 - 114 A CB 20.500 - 115 M N 119.290 - 115 M HN 8.300 - 115 M C 175.800 - 115 M CA 52.500 - 115 M HA 5.150 - 115 M CB 30.800 - 116 D N 124.400 - 116 D HN 9.080 - 116 D C 173.700 - 116 D CA 52.500 - 116 D HA 4.710 - 116 D CB 42.500 - 117 W N 116.930 - 117 W HN 8.190 - 117 W C 175.100 - 117 W CA 55.600 - 117 W HA 4.990 - 117 W CB 29.800 - 118 N N 119.200 - 118 N HN 8.420 - 118 N C 174.900 - 118 N CA 51.400 - 118 N HA 4.880 - 118 N CB 36.100 - 119 E N 124.220 - 119 E HN 7.390 - 119 E C 176.800 - 119 E CA 60.000 - 119 E HA 4.710 - 119 E CB 29.900 - 120 A N 121.100 - 120 A HN 8.440 - 120 A C 181.000 - 120 A CA 55.600 - 120 A HA 4.110 - 120 A CB 18.200 - 121 D N 119.590 - 121 D HN 7.860 - 121 D C 176.600 - 121 D CA 56.600 - 121 D HA 4.550 - 121 D CB 40.600 - 122 A N 121.710 - 122 A HN 8.270 - 122 A C 176.500 - 122 A CA 55.300 - 122 A HA 4.660 - 122 A CB 17.600 - 123 L N 122.070 - 123 L HN 8.530 - 123 L C 178.000 - 123 L CA 58.100 - 123 L HA 4.440 - 123 L CB 41.600 - 124 E N 121.190 - 124 E HN 7.900 - 124 E C 179.400 - 124 E CA 59.400 - 124 E HA 4.110 - 124 E CB 28.900 - 125 F N 118.150 - 125 F HN 8.280 - 125 F C 177.700 - 125 F CA 58.100 - 125 F HA 4.660 - 125 F CB 38.800 - 126 G N 106.510 - 126 G HN 8.240 - 126 G C 175.400 - 126 G CA 45.600 - 126 G HA2 2.530 - 126 G HA3 1.760 - 127 E N 118.560 - 127 E HN 8.050 - 127 E C 179.900 - 127 E CA 58.100 - 127 E HA 4.060 - 127 E CB 29.400 - 128 R N 118.460 - 128 R HN 7.740 - 128 R C 179.400 - 128 R CA 57.800 - 128 R HA 4.380 - 128 R CB 30.800 - 129 L N 118.450 - 129 L HN 8.040 - 129 L C 178.500 - 129 L CA 58.600 - 129 L HA 4.060 - 129 L CB 41.800 - 130 S N 111.180 - 130 S HN 7.940 - 130 S C 176.000 - 130 S CA 61.600 - 130 S HA 3.890 - 130 S CB 62.200 - 131 D N 121.000 - 131 D HN 7.500 - 131 D C 179.900 - 131 D CA 56.600 - 131 D HA 4.660 - 131 D CB 41.100 - 132 L N 123.250 - 132 L HN 8.090 - 132 L C 180.400 - 132 L CA 57.800 - 132 L HA 4.220 - 132 L CB 39.700 - 133 A N 123.130 - 133 A HN 7.780 - 133 A C 176.800 - 133 A CA 53.800 - 133 A HA 3.290 - 133 A CB 17.700 - 134 K N 111.180 - 134 K HN 6.850 - 134 K C 178.300 - 134 K CA 57.800 - 134 K HA 3.840 - 134 K CB 32.700 - 135 I N 117.580 - 135 I HN 7.350 - 135 I C 176.300 - 135 I CA 63.100 - 135 I HA 3.780 - 135 I CB 38.300 - 136 R N 113.290 - 136 R HN 7.190 - 136 R C 173.800 - 136 R CA 55.300 - 136 R HA 4.660 - 136 R CB 31.300 - 137 K N 117.600 - 137 K HN 8.210 - 137 K C 174.300 - 137 K CA 58.400 - 137 K HA 4.220 - 138 V N 118.540 - 138 V HN 7.280 - 138 V C 173.400 - 138 V CA 58.400 - 138 V HA 5.370 - 138 V CB 35.000 - 139 M N 125.080 - 139 M HN 8.390 - 139 M C 172.900 - 139 M CA 54.700 - 139 M HA 4.820 - 139 M CB 36.000 - 140 Y N 124.020 - 140 Y HN 9.090 - 140 Y C 176.300 - 140 Y CA 57.200 - 140 Y HA 5.700 - 140 Y CB 40.200 - 141 F N 121.230 - 141 F HN 9.860 - 141 F C 175.100 - 141 F CA 55.300 - 141 F HA 5.480 - 141 F CB 43.000 - 142 L N 122.340 - 142 L HN 9.700 - 142 L C 177.300 - 142 L CA 54.100 - 142 L HA 5.310 - 142 L CB 43.000 - 143 I N 127.490 - 143 I HN 9.280 - 143 I C 175.100 - 143 I CA 60.300 - 143 I HA 5.200 - 143 I CB 36.400 - 144 T N 123.460 - 144 T HN 9.070 - 144 T C 174.800 - 144 T CA 61.600 - 144 T HA 4.710 - 144 T CB 68.700 - 145 F N 130.740 - 145 F HN 9.550 - 145 F C 176.600 - 145 F CA 58.800 - 145 F HA 4.380 - 145 F CB 38.100 - 146 G N 112.630 - 146 G HN 8.690 - 146 G C 172.100 - 146 G CA 44.100 - 146 G HA2 4.170 - 146 G HA3 4.000 - 147 E N 118.260 - 147 E HN 8.250 - 147 E CA 58.100 - 147 E HA 4.060 - 147 E CB 28.900 - 148 G N 112.240 - 148 G HN 8.810 - 148 G C 174.100 - 148 G CA 45.300 - 148 G HA2 3.780 - 148 G HA3 4.380 - 149 V N 114.980 - 149 V HN 7.770 - 149 V C 173.300 - 149 V CA 60.000 - 149 V HA 4.710 - 149 V CB 35.000 - 150 E N 122.710 - 150 E HN 8.730 - 150 E CA 53.800 - 150 E HA 4.170 - 150 E CB 28.400 - 151 P C 173.300 - 151 P CA 68.100 - 151 P HA 4.640 - 151 P CB 31.600 - 152 A N 117.040 - 152 A HN 8.180 - 152 A C 179.400 - 152 A CA 54.100 - 152 A HA 4.170 - 152 A CB 18.600 - 153 N N 112.660 - 153 N HN 8.480 - 153 N C 173.000 - 153 N CA 55.000 - 153 N HA 4.990 - 153 N CB 41.600 - 154 L N 121.550 - 154 L HN 7.820 - 154 L C 175.100 - 154 L CA 53.800 - 154 L HA 5.100 - 154 L CB 45.800 - 155 K N 128.590 - 155 K HN 8.560 - 155 K C 174.300 - 155 K CA 56.300 - 155 K HA 4.550 - 155 K CB 33.600 - 156 A N 127.880 - 156 A HN 9.080 - 156 A C 174.900 - 156 A CA 50.000 - 156 A HA 5.480 - 156 A CB 21.400 - 157 S N 118.940 - 157 S HN 8.870 - 157 S C 171.300 - 157 S CA 57.200 - 157 S HA 4.770 - 157 S CB 65.500 - 158 V N 118.600 - 158 V HN 8.470 - 158 V C 172.700 - 158 V CA 60.600 - 158 V HA 3.950 - 158 V CB 33.600 - 159 V N 124.630 - 159 V HN 7.820 - 159 V C 175.100 - 159 V CA 60.600 - 159 V HA 4.710 - 159 V CB 30.800 - 160 F N 125.190 - 160 F HN 8.930 - 160 F C 175.700 - 160 F CA 55.900 - 160 F HA 4.880 - 160 F CB 43.000 - 161 N N 118.830 - 161 N HN 9.710 - 161 N C 174.800 - 161 N CA 52.500 - 161 N HA 5.260 - 161 N CB 39.700 - 162 Q N 121.820 - 162 Q HN 8.550 - 162 Q C 175.200 - 162 Q CA 55.300 - 162 Q HA 4.770 - 162 Q CB 30.800 - 163 L N 132.410 - 163 L HN 8.420 - 163 L CA 55.300 - 163 L HA 4.220 - 163 L CB 42.100 - -S2 -2 0.573146998292 A -3 0.625382665975 E -4 0.721367075953 D -5 0.779230159016 G -6 0.766549423304 P -7 0.690872874938 Q -8 0.679262563661 K -9 0.701486643715 Q -10 0.788879523056 Q -11 0.836656448594 L -13 0.830662692538 M -14 0.812989848424 P -15 0.821986055564 L -16 0.85139582315 V -17 0.87787361347 L -18 0.889358587377 D -19 0.889367141485 Q -20 0.891843370391 D -21 0.887078602726 L -22 0.894719490022 T -23 0.896712382663 K -24 0.903329791753 Q -25 0.897269249728 M -26 0.881268916069 R -27 0.871730826575 L -28 0.87223420238 R -29 0.886555038241 V -30 0.887715998522 E -31 0.878795624649 S -32 0.862404081485 L -36 0.66803459084 G -37 0.626425793218 E -38 0.556543051882 K -39 0.544433553175 K -40 0.587938003464 Q -41 0.705827910842 D -42 0.796765438688 G -43 0.83413042813 E -44 0.850256402352 K -45 0.827438709856 L -46 0.80086502032 L -47 0.798408775092 R -48 0.827490801296 P -49 0.867241269302 A -50 0.888253017146 E -51 0.894722158432 S -52 0.905598355379 V -53 0.918516481456 Y -54 0.922087449919 R -55 0.887733329077 L -56 0.802686346353 D -57 0.758586335513 F -58 0.741064754913 I -59 0.774542336107 Q -60 0.791590288015 Q -61 0.820941205746 Q -62 0.845368146535 K -63 0.867208921135 L -64 0.867888354718 Q -65 0.86865871499 F -66 0.853860794675 D -67 0.837429634787 H -68 0.814613071857 W -69 0.819355371908 N -70 0.843056348667 V -71 0.863309121233 V -72 0.865375236569 L -73 0.825909860934 D -74 0.812537511103 K -75 0.815315534188 P -76 0.859144663765 G -77 0.89151784679 K -78 0.903712188942 V -79 0.883871390544 T -80 0.870686336425 I -81 0.870094141026 T -82 0.88159790119 G -83 0.884376006883 T -84 0.854143433411 S -85 0.823071432274 Q -86 0.790414624725 N -87 0.792174151994 W -88 0.810568611819 T -89 0.821851828434 P -90 0.822047916854 D -91 0.805929925396 L -92 0.8241780237 T -93 0.848744640924 N -94 0.889240167814 L -95 0.895481831141 M -96 0.876215735664 T -97 0.814387900457 R -98 0.754331790322 Q -99 0.71812504875 L -100 0.720943097591 L -101 0.75782539662 D -102 0.808344320192 P -103 0.857368801904 A -104 0.88732026146 A -105 0.903789859358 I -106 0.912814941554 F -107 0.912836411997 W -108 0.891543662609 R -109 0.850656177997 K -110 0.803036380929 E -111 0.746944155257 D -113 0.727137101316 D -114 0.76565674768 A -115 0.810305218732 M -116 0.806792305499 D -117 0.821788814298 W -118 0.834619424596 N -119 0.871235216228 E -120 0.879507573476 A -121 0.871657589115 D -122 0.860575631376 A -123 0.840001605091 L -124 0.855072673414 E -125 0.865383323861 F -126 0.897398458642 G -127 0.886296761189 E -128 0.881184155397 R -129 0.878772656053 L -130 0.889805680811 S -131 0.89558989792 D -132 0.887240605622 L -133 0.875817083467 A -134 0.869791413251 K -135 0.864322672552 I -136 0.88089716666 R -137 0.891728614826 K -138 0.91185556205 V -139 0.90584479097 M -140 0.90654204859 Y -141 0.905980847907 F -142 0.903257364924 L -143 0.887060181501 I -144 0.843255772579 T -145 0.813463804498 F -146 0.78175457691 G -147 0.79376986208 E -148 0.805122426623 G -149 0.849809281525 V -150 0.86572626145 E -151 0.883734665986 P -152 0.875894959011 A -153 0.874704675764 N -154 0.880173441741 L -155 0.887088692914 K -156 0.898120586321 A -157 0.886322190576 S -158 0.867558599696 V -159 0.842080158597 V -160 0.818478958612 F -161 0.808386477074 N -162 0.798741363643 Q -163 0.800703901352 L - -pH -6.60 diff --git a/train_model/shifts/4765.tab b/train_model/shifts/4765.tab deleted file mode 100644 index a04f7e5..0000000 --- a/train_model/shifts/4765.tab +++ /dev/null @@ -1,954 +0,0 @@ -REMARK 1 M C 172.171 21.117 11.977 -REMARK 1 M CA 54.800 21.117 11.977 -REMARK 1 M CB 33.810 21.117 11.977 -REMARK 18 D N 111.925 22.330 11.977 -REMARK 18 D HN 8.730 22.330 11.977 -REMARK 18 D C 177.391 22.330 11.977 -REMARK 18 D CA 54.770 22.330 11.977 -REMARK 18 D CB 39.700 22.330 11.977 -REMARK 32 R N 122.195 19.463 11.977 -REMARK 32 R HN 9.190 19.463 11.977 -REMARK 32 R C 178.161 19.463 11.977 -REMARK 32 R CA 59.670 19.463 11.977 -REMARK 32 R CB 30.700 19.463 11.977 -REMARK 33 E N 117.055 20.783 11.977 -REMARK 33 E HN 8.030 20.783 11.977 -REMARK 33 E C 177.111 20.783 11.977 -REMARK 33 E CA 56.420 20.783 11.977 -REMARK 33 E CB 29.530 20.783 11.977 -REMARK 57 P C 176.371 19.907 11.977 -REMARK 57 P CA 64.850 19.907 11.977 -REMARK 57 P CB 31.220 19.907 11.977 -REMARK 58 G N 113.785 21.813 11.977 -REMARK 58 G HN 9.540 21.813 11.977 -REMARK 58 G C 175.251 21.813 11.977 -REMARK 58 G CA 44.510 21.813 11.977 -REMARK 60 K N 120.935 21.077 11.977 -REMARK 60 K HN 7.110 21.077 11.977 -REMARK 60 K C 175.791 21.077 11.977 -REMARK 60 K CA 55.010 21.077 11.977 -REMARK 60 K CB 32.660 21.077 11.977 -REMARK 61 Q N 130.425 21.503 11.977 -REMARK 61 Q HN 9.040 21.503 11.977 -REMARK 61 Q C 175.991 21.503 11.977 -REMARK 61 Q CA 56.780 21.503 11.977 -REMARK 61 Q CB 28.770 21.503 11.977 -REMARK 142 G N 107.795 22.090 11.977 -REMARK 142 G HN 8.610 22.090 11.977 -REMARK 142 G C 171.481 22.090 11.977 -REMARK 142 G CA 45.320 22.090 11.977 -REMARK 143 R N 120.445 28.230 11.977 -REMARK 143 R HN 8.270 28.230 11.977 -REMARK 143 R C 177.371 28.230 11.977 -REMARK 143 R CA 55.170 28.230 11.977 -REMARK 143 R CB 31.610 28.230 11.977 -REMARK 144 S N 119.815 22.917 11.977 -REMARK 144 S HN 8.520 22.917 11.977 -REMARK 144 S C 174.731 22.917 11.977 -REMARK 144 S CA 56.820 22.917 11.977 -REMARK 144 S CB 63.460 22.917 11.977 -REMARK 145 G N 118.095 21.500 11.977 -REMARK 145 G HN 8.980 21.500 11.977 -REMARK 145 G C 175.211 21.500 11.977 -REMARK 145 G CA 46.830 21.500 11.977 -REMARK 146 M N 125.935 28.933 11.977 -REMARK 146 M HN 8.890 28.933 11.977 -REMARK 146 M C 175.681 28.933 11.977 -REMARK 146 M CA 55.430 28.933 11.977 -REMARK 146 M CB 31.760 28.933 11.977 -REMARK 147 H N 121.675 23.120 11.977 -REMARK 147 H HN 8.110 23.120 11.977 -REMARK 147 H C 174.601 23.120 11.977 -REMARK 147 H CA 56.000 23.120 11.977 -REMARK 147 H CB 31.680 23.120 11.977 -REMARK 148 Q N 121.765 22.897 11.977 -REMARK 148 Q HN 8.770 22.897 11.977 -REMARK 148 Q C 175.081 22.897 11.977 -REMARK 148 Q CA 54.420 22.897 11.977 -REMARK 148 Q CB 31.570 22.897 11.977 -REMARK 162 V N 129.445 19.210 11.977 -REMARK 162 V HN 9.170 19.210 11.977 -REMARK 162 V C 175.211 19.210 11.977 -REMARK 162 V CA 61.660 19.210 11.977 -REMARK 162 V CB 32.820 19.210 11.977 -REMARK 163 S N 124.355 36.260 11.977 -REMARK 163 S HN 8.830 36.260 11.977 -REMARK 163 S C 173.301 36.260 11.977 -REMARK 163 S CA 57.470 36.260 11.977 -REMARK 163 S CB 64.710 36.260 11.977 -REMARK 164 E N 129.405 57.720 11.977 -REMARK 164 E HN 8.330 57.720 11.977 -REMARK 164 E CA 58.150 57.720 11.977 -REMARK 164 E CB 30.750 57.720 11.977 -REMARK 163 S N 124.695 36.260 11.977 -REMARK 163 S HN 8.750 36.260 11.977 -REMARK 163 S C 173.301 36.260 11.977 -REMARK 163 S CA 58.380 36.260 11.977 -REMARK 163 S CB 63.670 36.260 11.977 -REMARK 164 E N 129.515 57.720 11.977 -REMARK 164 E HN 8.140 57.720 11.977 -REMARK 164 E CA 57.800 57.720 11.977 -REMARK 164 E CB 30.920 57.720 11.977 - -DATA SEQUENCE MVTFHTNHGD IVIKTFDDKA PETVKNFLDY CREGFYNNTI FHRVINGFMI -DATA SEQUENCE QGGGFEPGMK QKATKEPIKN EANNGLKNTR GTLAMARTQA PHSATAQFFI -DATA SEQUENCE NVVDNDFLNF SGESLQGWGY CVFAEVVDGM DVVDKIKGVA TGRSGMHQDV -DATA SEQUENCE PKEDVIIESV TVSE -DATA SEQUENCE PKEDVIIESV TVSE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 V N 124.105 - 2 V HN 9.090 - 2 V C 173.891 - 2 V CA 61.040 - 2 V CB 35.380 - 3 T N 122.315 - 3 T HN 9.040 - 3 T C 174.361 - 3 T CA 61.140 - 3 T CB 70.350 - 4 F N 126.365 - 4 F HN 9.590 - 4 F C 174.301 - 4 F CA 53.960 - 4 F CB 39.050 - 5 H N 125.495 - 5 H HN 9.050 - 5 H C 174.661 - 5 H CA 54.170 - 5 H CB 26.780 - 6 T N 116.345 - 6 T HN 8.030 - 6 T C 176.371 - 6 T CA 60.150 - 6 T CB 72.480 - 7 N N 119.795 - 7 N HN 9.430 - 7 N C 174.921 - 7 N CA 54.440 - 7 N CB 35.500 - 8 H N 118.635 - 8 H HN 8.800 - 8 H C 173.411 - 8 H CA 56.650 - 8 H CB 32.300 - 9 G N 108.995 - 9 G HN 7.440 - 9 G C 175.211 - 9 G CA 43.730 - 10 D N 124.215 - 10 D HN 8.960 - 10 D C 175.621 - 10 D CA 54.280 - 10 D CB 41.690 - 11 I N 121.315 - 11 I HN 8.750 - 11 I C 174.001 - 11 I CA 61.210 - 11 I CB 41.650 - 12 V N 129.935 - 12 V HN 8.900 - 12 V C 175.741 - 12 V CA 62.250 - 12 V CB 32.530 - 13 I N 128.115 - 13 I HN 9.640 - 13 I C 173.771 - 13 I CA 59.660 - 13 I CB 41.640 - 14 K N 126.965 - 14 K HN 8.810 - 14 K C 175.431 - 14 K CA 53.860 - 14 K CB 35.910 - 15 T N 114.135 - 15 T HN 8.430 - 15 T C 175.181 - 15 T CA 59.740 - 15 T CB 69.420 - 16 F N 122.965 - 16 F HN 8.420 - 16 F C 176.751 - 16 F CA 53.250 - 16 F CB 36.570 - 17 D N 120.605 - 17 D HN 9.230 - 17 D C 176.361 - 17 D CA 57.950 - 17 D CB 39.120 - 19 K N 118.315 - 19 K HN 7.450 - 19 K C 177.011 - 19 K CA 55.260 - 19 K CB 34.170 - 20 A N 124.035 - 20 A HN 7.670 - 20 A CA 50.150 - 20 A CB 18.590 - 21 P C 181.291 - 21 P CA 66.280 - 21 P CB 31.720 - 22 E N 122.915 - 22 E HN 9.970 - 22 E C 180.041 - 22 E CA 59.440 - 22 E CB 28.620 - 23 T N 122.505 - 23 T HN 9.550 - 23 T C 178.511 - 23 T CA 66.510 - 24 V N 125.355 - 24 V HN 9.470 - 24 V C 176.731 - 24 V CA 68.260 - 24 V CB 31.020 - 25 K N 121.415 - 25 K HN 7.810 - 25 K C 177.741 - 25 K CA 60.230 - 25 K CB 31.910 - 26 N N 116.805 - 26 N HN 7.670 - 26 N C 175.731 - 26 N CA 56.520 - 26 N CB 40.850 - 27 F N 120.165 - 27 F HN 8.010 - 27 F C 178.251 - 27 F CA 60.900 - 27 F CB 40.240 - 28 L N 121.125 - 28 L HN 9.490 - 28 L C 179.391 - 28 L CA 57.900 - 28 L CB 41.580 - 29 D N 121.995 - 29 D HN 8.500 - 29 D C 178.671 - 29 D CA 57.790 - 29 D CB 39.000 - 30 Y N 119.435 - 30 Y HN 7.430 - 30 Y C 179.401 - 30 Y CA 61.740 - 30 Y CB 37.980 - 31 C N 116.635 - 31 C HN 8.450 - 31 C C 179.981 - 31 C CA 64.370 - 31 C CB 27.370 - 34 G N 107.735 - 34 G HN 7.660 - 34 G C 176.181 - 34 G CA 45.530 - 35 F N 122.545 - 35 F HN 8.230 - 35 F C 176.191 - 35 F CA 61.550 - 35 F CB 40.500 - 36 Y N 111.655 - 36 Y HN 7.460 - 36 Y C 176.271 - 36 Y CA 57.610 - 36 Y CB 37.790 - 37 N N 122.235 - 37 N HN 7.230 - 37 N C 175.961 - 37 N CA 54.130 - 37 N CB 36.010 - 38 N N 121.765 - 38 N HN 9.330 - 38 N C 174.121 - 38 N CA 54.400 - 38 N CB 38.430 - 39 T N 104.935 - 39 T HN 7.450 - 39 T C 174.661 - 39 T CA 59.920 - 39 T CB 72.820 - 40 I N 109.185 - 40 I HN 8.070 - 40 I C 180.041 - 40 I CA 58.800 - 40 I CB 39.990 - 41 F N 122.415 - 41 F HN 8.390 - 41 F C 175.311 - 41 F CA 58.810 - 41 F CB 37.640 - 42 H N 121.975 - 42 H HN 7.990 - 42 H C 173.191 - 42 H CA 56.620 - 42 H CB 31.850 - 43 R N 123.585 - 43 R HN 7.070 - 43 R C 173.481 - 43 R CA 55.180 - 43 R CB 32.290 - 44 V N 129.675 - 44 V HN 9.130 - 44 V C 173.221 - 44 V CA 62.330 - 44 V CB 35.250 - 45 I N 126.825 - 45 I HN 8.370 - 45 I C 174.951 - 45 I CA 60.410 - 45 I CB 40.070 - 46 N N 128.405 - 46 N HN 9.240 - 46 N C 177.681 - 46 N CA 54.320 - 46 N CB 36.890 - 47 G N 110.725 - 47 G HN 7.640 - 47 G C 173.161 - 47 G CA 45.770 - 48 F N 116.945 - 48 F HN 7.920 - 48 F C 173.991 - 48 F CA 57.470 - 48 F CB 38.650 - 49 M N 118.025 - 49 M HN 8.470 - 49 M C 172.991 - 49 M CA 54.990 - 49 M CB 35.300 - 50 I N 111.385 - 50 I HN 7.870 - 50 I C 172.971 - 50 I CA 59.790 - 50 I CB 40.590 - 51 Q N 128.405 - 51 Q HN 9.340 - 51 Q C 174.541 - 51 Q CA 54.090 - 51 Q CB 31.980 - 52 G N 111.905 - 52 G HN 8.170 - 52 G C 172.671 - 52 G CA 45.470 - 53 G N 106.635 - 53 G HN 8.490 - 53 G C 171.731 - 53 G CA 46.270 - 54 G N 101.505 - 54 G HN 9.210 - 54 G C 172.951 - 54 G CA 44.610 - 55 F N 121.605 - 55 F HN 9.430 - 55 F C 174.831 - 55 F CA 56.630 - 55 F CB 42.120 - 56 E N 120.605 - 56 E HN 8.670 - 56 E CA 54.160 - 56 E CB 29.610 - 59 M N 114.435 - 59 M HN 8.160 - 59 M C 175.201 - 59 M CA 54.670 - 59 M CB 26.120 - 62 K N 126.525 - 62 K HN 7.440 - 62 K C 176.651 - 62 K CA 56.680 - 62 K CB 33.220 - 63 A N 128.065 - 63 A HN 8.560 - 63 A C 177.741 - 63 A CA 52.650 - 63 A CB 18.680 - 64 T N 111.595 - 64 T HN 8.200 - 64 T C 175.341 - 64 T CA 60.480 - 64 T CB 71.580 - 65 K N 118.845 - 65 K HN 7.990 - 65 K C 176.001 - 65 K CA 55.330 - 65 K CB 32.570 - 66 E N 119.215 - 66 E HN 7.970 - 66 E CA 55.710 - 66 E CB 28.550 - 67 P C 177.101 - 67 P CA 62.080 - 67 P CB 33.030 - 68 I N 112.955 - 68 I HN 8.330 - 68 I C 175.671 - 68 I CA 58.930 - 68 I CB 41.560 - 69 K N 121.625 - 69 K HN 7.960 - 69 K C 176.221 - 69 K CA 55.050 - 69 K CB 32.470 - 70 N N 126.695 - 70 N HN 10.880 - 70 N C 176.391 - 70 N CA 53.240 - 70 N CB 37.270 - 71 E N 126.635 - 71 E HN 8.310 - 71 E C 177.061 - 71 E CA 55.460 - 71 E CB 30.050 - 72 A N 121.065 - 72 A HN 9.230 - 72 A C 177.191 - 72 A CA 55.180 - 72 A CB 18.760 - 73 N N 115.075 - 73 N HN 8.030 - 73 N C 174.921 - 73 N CA 52.290 - 73 N CB 34.650 - 74 N N 120.055 - 74 N HN 8.510 - 74 N C 176.601 - 74 N CA 52.650 - 74 N CB 38.550 - 75 G N 109.195 - 75 G HN 8.110 - 75 G C 174.661 - 75 G CA 45.740 - 76 L N 120.975 - 76 L HN 7.840 - 76 L C 177.351 - 76 L CA 54.480 - 76 L CB 41.390 - 77 K N 122.205 - 77 K HN 8.250 - 77 K C 176.801 - 77 K CA 55.000 - 77 K CB 35.040 - 78 N N 125.065 - 78 N HN 9.660 - 78 N C 175.791 - 78 N CA 54.240 - 78 N CB 37.200 - 79 T N 115.385 - 79 T HN 8.310 - 79 T C 175.841 - 79 T CA 60.720 - 79 T CB 70.330 - 80 R N 124.495 - 80 R HN 9.320 - 80 R C 176.701 - 80 R CA 58.210 - 80 R CB 29.290 - 81 G N 115.995 - 81 G HN 9.090 - 81 G C 173.611 - 81 G CA 45.170 - 82 T N 110.695 - 82 T HN 8.190 - 82 T C 173.531 - 82 T CA 61.610 - 82 T CB 72.290 - 83 L N 121.665 - 83 L HN 8.030 - 83 L C 174.201 - 83 L CA 54.280 - 83 L CB 43.860 - 84 A N 122.215 - 84 A HN 8.180 - 84 A C 177.681 - 84 A CA 49.100 - 84 A CB 24.340 - 85 M N 115.805 - 85 M HN 7.670 - 85 M C 178.261 - 85 M CA 52.590 - 85 M CB 29.990 - 86 A N 126.895 - 86 A HN 8.410 - 86 A C 176.061 - 86 A CA 51.300 - 86 A CB 19.670 - 87 R N 113.935 - 87 R HN 8.110 - 87 R C 176.261 - 87 R CA 55.640 - 87 R CB 29.940 - 88 T N 111.955 - 88 T HN 8.030 - 88 T C 173.541 - 88 T CA 60.540 - 88 T CB 68.370 - 89 Q N 117.775 - 89 Q HN 8.300 - 89 Q C 176.811 - 89 Q CA 58.810 - 89 Q CB 28.470 - 90 A N 123.325 - 90 A HN 8.040 - 90 A CA 49.510 - 90 A CB 17.340 - 91 P C 177.591 - 91 P CA 65.280 - 91 P CB 30.120 - 92 H N 118.805 - 92 H HN 8.070 - 92 H C 175.161 - 92 H CA 54.220 - 92 H CB 28.530 - 93 S N 108.755 - 93 S HN 6.500 - 93 S C 175.601 - 93 S CA 57.670 - 93 S CB 66.210 - 94 A N 130.425 - 94 A HN 8.650 - 94 A C 176.141 - 94 A CA 54.160 - 94 A CB 20.670 - 95 T N 111.125 - 95 T HN 9.020 - 95 T C 172.451 - 95 T CA 59.700 - 95 T CB 70.020 - 96 A N 122.005 - 96 A HN 8.060 - 96 A C 179.101 - 96 A CA 51.420 - 96 A CB 23.560 - 97 Q N 115.885 - 97 Q HN 7.960 - 97 Q C 175.281 - 97 Q CA 57.430 - 97 Q CB 31.020 - 98 F N 118.155 - 98 F HN 7.760 - 98 F C 172.441 - 98 F CA 54.600 - 98 F CB 43.530 - 99 F N 116.745 - 99 F HN 9.640 - 99 F C 172.851 - 99 F CA 54.970 - 99 F CB 44.130 - 100 I N 118.175 - 100 I HN 9.250 - 100 I C 177.271 - 100 I CA 59.290 - 100 I CB 39.800 - 101 N N 126.925 - 101 N HN 9.000 - 101 N C 176.851 - 101 N CA 55.650 - 101 N CB 39.860 - 102 V N 118.125 - 102 V HN 7.800 - 102 V C 174.171 - 102 V CA 61.910 - 102 V CB 30.820 - 103 V N 116.835 - 103 V HN 7.870 - 103 V C 173.181 - 103 V CA 59.320 - 103 V CB 35.690 - 104 D N 118.985 - 104 D HN 8.270 - 104 D C 175.161 - 104 D CA 54.950 - 104 D CB 39.310 - 105 N N 128.565 - 105 N HN 8.470 - 105 N C 175.131 - 105 N CA 51.440 - 105 N CB 39.250 - 106 D N 121.935 - 106 D HN 8.310 - 106 D C 178.051 - 106 D CA 56.770 - 106 D CB 39.900 - 107 F N 114.905 - 107 F HN 7.490 - 107 F C 175.961 - 107 F CA 57.220 - 107 F CB 37.020 - 108 L N 121.865 - 108 L HN 7.300 - 108 L C 175.691 - 108 L CA 54.460 - 108 L CB 42.370 - 109 N N 116.495 - 109 N HN 7.430 - 109 N C 176.701 - 109 N CA 52.720 - 109 N CB 38.370 - 110 F N 124.385 - 110 F HN 8.910 - 110 F C 176.151 - 110 F CA 59.050 - 110 F CB 40.120 - 111 S N 122.525 - 111 S HN 9.510 - 111 S C 173.521 - 111 S CA 57.450 - 111 S CB 64.880 - 112 G N 110.825 - 112 G HN 5.660 - 112 G C 170.981 - 112 G CA 45.500 - 113 E N 119.275 - 113 E HN 7.970 - 113 E C 175.131 - 113 E CA 55.080 - 113 E CB 26.980 - 114 S N 119.505 - 114 S HN 7.760 - 114 S C 174.271 - 114 S CA 56.280 - 114 S CB 65.610 - 115 L N 122.635 - 115 L HN 8.850 - 115 L C 179.501 - 115 L CA 58.860 - 115 L CB 41.460 - 116 Q N 114.955 - 116 Q HN 8.400 - 116 Q C 177.461 - 116 Q CA 57.110 - 116 Q CB 28.370 - 117 G N 110.015 - 117 G HN 7.950 - 117 G C 176.141 - 117 G CA 45.700 - 118 W N 123.975 - 118 W HN 7.900 - 118 W C 176.851 - 118 W CA 62.160 - 118 W CB 30.480 - 119 G HN 7.560 - 119 G C 174.421 - 119 G CA 45.460 - 120 Y N 120.145 - 120 Y HN 8.390 - 120 Y C 175.591 - 120 Y CA 57.330 - 120 Y CB 40.070 - 121 C N 126.375 - 121 C HN 9.910 - 121 C C 173.781 - 121 C CA 59.530 - 121 C CB 28.230 - 122 V N 135.485 - 122 V HN 9.490 - 122 V C 175.741 - 122 V CA 62.600 - 122 V CB 31.690 - 123 F N 118.845 - 123 F HN 7.960 - 123 F C 172.441 - 123 F CA 55.000 - 123 F CB 42.060 - 124 A N 124.905 - 124 A HN 7.460 - 124 A C 174.481 - 124 A CA 50.660 - 124 A CB 23.020 - 125 E N 115.645 - 125 E HN 8.350 - 125 E C 173.861 - 125 E CA 54.610 - 125 E CB 32.980 - 126 V N 123.735 - 126 V HN 8.890 - 126 V C 176.671 - 126 V CA 63.220 - 126 V CB 31.980 - 127 V N 123.955 - 127 V HN 9.200 - 127 V C 175.681 - 127 V CA 61.460 - 127 V CB 32.690 - 128 D N 121.505 - 128 D HN 7.850 - 128 D C 175.081 - 128 D CA 54.340 - 128 D CB 43.240 - 129 G N 111.295 - 129 G HN 8.420 - 129 G C 177.331 - 129 G CA 45.900 - 130 M N 123.335 - 130 M HN 9.040 - 130 M C 178.141 - 130 M CA 56.140 - 130 M CB 28.930 - 131 D N 117.605 - 131 D HN 9.040 - 131 D C 178.821 - 131 D CA 56.610 - 131 D CB 38.870 - 132 V N 124.475 - 132 V HN 7.350 - 132 V C 178.461 - 132 V CA 66.000 - 132 V CB 31.100 - 133 V N 122.225 - 133 V HN 7.490 - 133 V C 177.161 - 133 V CA 67.070 - 133 V CB 30.960 - 134 D N 117.975 - 134 D HN 8.530 - 134 D C 177.981 - 134 D CA 56.260 - 134 D CB 40.070 - 135 K N 122.985 - 135 K HN 7.560 - 135 K C 179.421 - 135 K CA 58.910 - 135 K CB 32.350 - 136 I N 121.985 - 136 I HN 8.200 - 136 I C 177.081 - 136 I CA 65.170 - 136 I CB 37.420 - 137 K N 114.005 - 137 K HN 8.090 - 137 K C 174.901 - 137 K CA 57.840 - 137 K CB 31.710 - 138 G N 105.215 - 138 G HN 6.990 - 138 G C 175.591 - 138 G CA 44.340 - 139 V N 116.465 - 139 V HN 7.350 - 139 V C 175.561 - 139 V CA 61.740 - 139 V CB 32.960 - 140 A N 123.655 - 140 A HN 8.360 - 140 A C 179.591 - 140 A CA 52.860 - 140 A CB 18.710 - 141 T N 113.505 - 141 T HN 8.390 - 141 T C 174.291 - 141 T CA 59.170 - 141 T CB 73.380 - 149 D N 117.575 - 149 D HN 8.730 - 149 D C 173.451 - 149 D CA 56.110 - 149 D CB 39.910 - 150 V N 120.685 - 150 V HN 8.560 - 150 V CA 59.140 - 150 V CB 33.290 - 151 P C 176.811 - 151 P CA 63.910 - 151 P CB 32.550 - 152 K N 125.955 - 152 K HN 8.300 - 152 K C 177.001 - 152 K CA 58.640 - 152 K CB 32.230 - 153 E N 119.425 - 153 E HN 8.040 - 153 E C 175.381 - 153 E CA 54.200 - 153 E CB 30.970 - 154 D N 122.195 - 154 D HN 8.280 - 154 D C 176.851 - 154 D CA 56.030 - 154 D CB 41.050 - 155 V N 129.985 - 155 V HN 10.140 - 155 V C 174.931 - 155 V CA 62.260 - 155 V CB 31.940 - 156 I N 126.095 - 156 I HN 8.370 - 156 I C 176.641 - 156 I CA 60.610 - 156 I CB 43.100 - 157 I N 126.895 - 157 I HN 9.290 - 157 I C 174.481 - 157 I CA 62.450 - 157 I CB 36.250 - 158 E N 130.455 - 158 E HN 9.070 - 158 E C 177.441 - 158 E CA 58.810 - 158 E CB 30.190 - 159 S N 108.365 - 159 S HN 7.880 - 159 S C 172.121 - 159 S CA 57.470 - 159 S CB 64.740 - 160 V N 120.315 - 160 V HN 7.810 - 160 V C 175.911 - 160 V CA 60.540 - 160 V CB 35.150 - 161 T N 122.765 - 161 T HN 8.920 - 161 T C 173.571 - 161 T CA 61.230 - 161 T CB 71.210 - -S2 -2 0.829076048991 V -3 0.834925706925 T -4 0.8447266046 F -5 0.851018861457 H -6 0.849254919513 T -7 0.84110809663 N -8 0.848333654462 H -9 0.852879164271 G -10 0.838451362211 D -11 0.840314366691 I -12 0.846444423749 V -13 0.871065554512 I -14 0.878177158552 K -15 0.884663813949 T -16 0.894508598849 F -17 0.896775302814 D -19 0.871466888729 K -20 0.881163822784 A -21 0.912104440894 P -22 0.934996764184 E -23 0.941530419112 T -24 0.931927313256 V -25 0.916062873351 K -26 0.903359932964 N -27 0.904065045083 F -28 0.914460799323 L -29 0.930507052869 D -30 0.93841854362 Y -31 0.942409083487 C -34 0.874520770203 G -35 0.854051192126 F -36 0.837024010939 Y -37 0.841879363834 N -38 0.857816301574 N -39 0.873869062387 T -40 0.878172795035 I -41 0.854494637875 F -42 0.854949870802 H -43 0.856339007676 R -44 0.87142712834 V -45 0.848035822005 I -46 0.831764082006 N -47 0.818843038917 G -48 0.839673049263 F -49 0.865763916293 M -50 0.88582688034 I -51 0.881846757708 Q -52 0.860507306701 G -53 0.849174916523 G -54 0.822042831886 G -55 0.800839154579 F -56 0.772128774277 E -59 0.851365839615 M -62 0.673165358518 K -63 0.632645184668 A -64 0.651004865374 T -65 0.705466611056 K -66 0.766908519934 E -67 0.795500173284 P -68 0.829289009548 I -69 0.82506741853 K -70 0.829144258868 N -71 0.815830046552 E -72 0.811938631563 A -73 0.767637191974 N -74 0.686035536237 N -75 0.645898810182 G -76 0.657265979385 L -77 0.719698417587 K -78 0.763564906148 N -79 0.769615336131 T -80 0.769739024516 R -81 0.778825353964 G -82 0.810499423029 T -83 0.85670326349 L -84 0.88548000891 A -85 0.879208309779 M -86 0.832146660884 A -87 0.810314993025 R -88 0.80617756464 T -89 0.82750883306 Q -90 0.811960591471 A -91 0.810956942265 P -92 0.812133180336 H -93 0.844786285511 S -94 0.85615178649 A -95 0.861988453411 T -96 0.867426278082 A -97 0.884944041277 Q -98 0.91127513273 F -99 0.921981252611 F -100 0.90567030611 I -101 0.894555633897 N -102 0.880084181881 V -103 0.879727698471 V -104 0.8683094986 D -105 0.86594497872 N -106 0.866629197427 D -107 0.846826529293 F -108 0.807509245469 L -109 0.780413232422 N -110 0.793298763603 F -111 0.831656818466 S -112 0.860994869416 G -113 0.865237449026 E -114 0.860196608304 S -115 0.850546923994 L -116 0.838515060524 Q -117 0.824437614686 G -118 0.807621896246 W -119 0.779968084774 G -120 0.771170407199 Y -121 0.795710631911 C -122 0.849483133784 V -123 0.895417749543 F -124 0.896182121045 A -125 0.860503143897 E -126 0.825470230352 V -127 0.818543569872 V -128 0.841303348201 D -129 0.874431281926 G -130 0.895723749536 M -131 0.911813816865 D -132 0.916897127164 V -133 0.915257265877 V -134 0.907260713604 D -135 0.894957584558 K -136 0.882716622663 I -137 0.864641224611 K -138 0.832303141128 G -139 0.811867314065 V -140 0.815827487282 A -141 0.850006938809 T -149 0.847437537467 D -150 0.789779626547 V -151 0.739133064849 P -152 0.752513389063 K -153 0.800183620908 E -154 0.862900846074 D -155 0.868236595812 V -156 0.865806566354 I -157 0.866156449322 I -158 0.870403442415 E -159 0.864683410603 S -160 0.849224970019 V -161 0.83859664028 T - -pH -6.20 diff --git a/train_model/shifts/4769.tab b/train_model/shifts/4769.tab deleted file mode 100644 index 667e101..0000000 --- a/train_model/shifts/4769.tab +++ /dev/null @@ -1,422 +0,0 @@ - -DATA SEQUENCE MQIFVKTLTG KTITLEVESS DTIDNVKSKI QDKEGIPPDQ QRLIFAGRQL -DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 Q HN 8.900 - 2 Q HA 5.280 - 2 Q CA 54.890 - 2 Q CB 30.550 - 2 Q N 122.900 - 3 I HN 8.330 - 3 I HA 4.150 - 3 I CA 59.470 - 3 I CB 42.040 - 3 I N 115.400 - 4 F HN 8.610 - 4 F HA 5.640 - 4 F CA 54.620 - 4 F CB 41.430 - 4 F N 118.700 - 5 V HN 9.300 - 5 V HA 4.850 - 5 V CA 60.330 - 5 V CB 34.230 - 5 V N 121.390 - 6 K HN 9.010 - 6 K HA 5.280 - 6 K CA 54.570 - 6 K CB 34.330 - 6 K N 128.160 - 7 T HN 8.740 - 7 T HA 4.940 - 7 T CA 60.390 - 7 T CB 70.390 - 7 T N 115.470 - 8 L HN 9.090 - 8 L CA 57.430 - 8 L CB 41.580 - 8 L N 121.320 - 9 T CA 61.170 - 9 T CB 68.510 - 10 G HN 7.840 - 10 G HA2 3.610 - 10 G HA3 4.350 - 10 G CA 45.340 - 10 G N 109.340 - 11 K HN 7.280 - 11 K HA 4.360 - 11 K CA 56.230 - 11 K CB 33.440 - 11 K N 121.950 - 12 T HN 8.610 - 12 T HA 5.070 - 12 T CA 61.890 - 12 T CB 69.830 - 12 T N 120.560 - 13 I HN 9.580 - 13 I HA 4.520 - 13 I CA 59.960 - 13 I CB 40.730 - 13 I N 127.740 - 14 T HN 8.710 - 14 T HA 4.970 - 14 T CA 61.940 - 14 T CB 69.460 - 14 T N 121.770 - 15 L HN 8.760 - 15 L HA 4.770 - 15 L CA 52.820 - 15 L CB 46.720 - 15 L N 125.320 - 16 E HN 8.130 - 16 E HA 4.900 - 16 E CA 54.960 - 16 E CB 29.960 - 16 E N 122.680 - 17 V HN 8.930 - 17 V HA 4.700 - 17 V CA 58.480 - 17 V CB 36.330 - 17 V N 117.710 - 18 E HN 8.630 - 18 E HA 4.850 - 18 E CA 54.040 - 18 E CB 32.300 - 18 E N 118.860 - 20 S HN 7.310 - 20 S HA 4.410 - 20 S CA 57.220 - 20 S CB 63.500 - 20 S N 108.800 - 21 D HN 7.860 - 21 D HA 4.690 - 21 D CA 55.760 - 21 D CB 40.930 - 21 D N 123.520 - 22 T HN 7.980 - 22 T HA 4.960 - 22 T CA 59.620 - 22 T CB 71.460 - 22 T N 108.500 - 23 I HN 8.730 - 23 I HA 3.610 - 23 I CA 62.030 - 23 I CB 34.970 - 23 I N 121.440 - 24 D HN 9.510 - 24 D HA 4.200 - 24 D CA 56.880 - 24 D CB 39.730 - 24 D N 118.150 - 25 N HN 8.030 - 25 N HA 4.500 - 25 N CA 56.170 - 25 N CB 38.800 - 25 N N 119.650 - 26 V HN 8.120 - 26 V HA 3.370 - 26 V CA 67.640 - 26 V CB 30.370 - 26 V N 122.140 - 27 K HN 8.580 - 27 K HA 4.620 - 27 K CA 59.350 - 27 K CB 33.570 - 27 K N 118.890 - 28 S HN 8.140 - 28 S HA 4.190 - 28 S CA 62.400 - 28 S N 117.450 - 29 K HN 7.970 - 29 K HA 4.220 - 29 K CA 59.750 - 29 K CB 33.270 - 29 K N 123.250 - 30 I HN 8.330 - 30 I HA 3.510 - 30 I CA 65.990 - 30 I CB 36.790 - 30 I N 121.270 - 31 Q HN 8.530 - 31 Q HA 3.830 - 31 Q CA 59.980 - 31 Q CB 27.780 - 31 Q N 123.690 - 32 D HN 8.080 - 32 D HA 4.330 - 32 D CA 56.810 - 32 D CB 40.870 - 32 D N 120.020 - 33 K HN 7.460 - 33 K HA 4.320 - 33 K CA 58.020 - 33 K CB 34.080 - 33 K N 115.830 - 34 E HN 8.750 - 34 E HA 4.580 - 34 E CA 55.310 - 34 E CB 33.490 - 34 E N 114.490 - 35 G HN 8.520 - 35 G HA2 4.140 - 35 G HA3 3.930 - 35 G CA 46.020 - 35 G N 108.930 - 36 I HN 6.180 - 36 I HA 4.440 - 36 I CA 57.730 - 36 I CB 40.460 - 36 I N 120.400 - 38 P CA 66.050 - 38 P CB 32.970 - 39 D HN 8.510 - 39 D HA 4.410 - 39 D CA 55.670 - 39 D CB 39.790 - 39 D N 113.540 - 40 Q HN 7.840 - 40 Q HA 4.460 - 40 Q CA 55.580 - 40 Q CB 30.120 - 40 Q N 117.000 - 41 Q HN 7.490 - 41 Q HA 4.230 - 41 Q CA 56.400 - 41 Q CB 31.430 - 41 Q N 118.190 - 42 R HN 8.530 - 42 R HA 4.500 - 42 R CA 55.550 - 42 R CB 31.620 - 42 R N 123.270 - 43 L HN 8.790 - 43 L HA 5.390 - 43 L CA 52.940 - 43 L CB 45.770 - 43 L N 124.560 - 44 I HN 9.150 - 44 I HA 4.900 - 44 I CA 58.930 - 44 I CB 41.250 - 44 I N 122.480 - 45 F HN 8.850 - 45 F HA 5.210 - 45 F CA 56.270 - 45 F CB 43.500 - 45 F N 124.860 - 46 A CA 52.370 - 46 A CB 16.600 - 47 G HN 8.080 - 47 G HA2 3.460 - 47 G HA3 4.110 - 47 G CA 45.380 - 47 G N 102.510 - 48 R HN 7.990 - 48 R HA 4.640 - 48 R CA 54.450 - 48 R CB 32.550 - 48 R N 121.540 - 49 Q HN 8.690 - 49 Q HA 4.530 - 49 Q CA 55.630 - 49 Q CB 29.010 - 49 Q N 123.530 - 50 L HN 8.560 - 50 L HA 4.080 - 50 L CA 54.160 - 50 L CB 41.430 - 50 L N 125.700 - 51 E HN 8.350 - 51 E HA 4.480 - 51 E CA 55.940 - 51 E CB 31.950 - 51 E N 123.190 - 52 D HN 8.100 - 52 D HA 4.330 - 52 D CA 56.760 - 52 D CB 40.850 - 52 D N 120.260 - 53 G HN 9.600 - 53 G HA3 4.040 - 53 G CA 45.210 - 53 G N 107.840 - 54 R HN 7.410 - 54 R HA 4.720 - 54 R CA 54.410 - 54 R CB 32.400 - 54 R N 119.210 - 55 T HN 8.870 - 55 T HA 5.220 - 55 T CA 59.850 - 55 T CB 72.280 - 55 T N 109.200 - 56 L HN 8.200 - 56 L HA 4.060 - 56 L CA 59.120 - 56 L CB 40.140 - 56 L N 118.360 - 57 S HN 8.290 - 57 S HA 4.260 - 57 S CA 60.640 - 57 S CB 62.630 - 57 S N 113.230 - 58 D HN 7.910 - 58 D HA 4.290 - 58 D CA 57.330 - 58 D CB 40.340 - 58 D N 124.270 - 59 Y HN 7.250 - 59 Y HA 4.640 - 59 Y CA 57.930 - 59 Y CB 40.120 - 59 Y N 115.730 - 60 N HN 8.150 - 60 N HA 4.340 - 60 N CA 54.040 - 60 N CB 37.430 - 60 N N 116.190 - 61 I HN 7.230 - 61 I HA 3.400 - 61 I CA 62.320 - 61 I CB 36.960 - 61 I N 118.770 - 62 Q HN 7.660 - 62 Q HA 4.480 - 62 Q CA 53.580 - 62 Q CB 31.670 - 62 Q N 125.250 - 63 K HN 8.460 - 63 K HA 3.990 - 63 K CA 57.810 - 63 K CB 32.430 - 63 K N 120.660 - 64 E HN 9.300 - 64 E HA 3.340 - 64 E CA 58.050 - 64 E CB 26.080 - 64 E N 114.730 - 65 S HN 7.660 - 65 S HA 4.640 - 65 S CA 60.750 - 65 S CB 64.780 - 65 S N 114.990 - 66 T HN 8.700 - 66 T HA 5.280 - 66 T CA 61.930 - 66 T CB 70.080 - 66 T N 117.650 - 67 L HN 9.420 - 67 L HA 5.080 - 67 L CA 53.770 - 67 L CB 44.320 - 67 L N 127.950 - 68 H HN 9.240 - 68 H HA 5.130 - 68 H CA 56.240 - 68 H CB 32.680 - 68 H N 119.920 - 69 L HN 8.290 - 69 L HA 5.170 - 69 L CA 53.790 - 69 L CB 44.230 - 69 L N 123.910 - 70 V HN 9.180 - 70 V HA 4.390 - 70 V CA 60.510 - 70 V CB 34.760 - 70 V N 126.630 - 71 L HN 8.110 - 71 L HA 5.020 - 71 L CA 53.950 - 71 L CB 42.820 - 71 L N 123.210 - 72 R HN 8.590 - 72 R HA 4.280 - 72 R CA 55.640 - 72 R N 123.680 - 73 L HN 8.330 - 73 L HA 4.400 - 73 L N 124.480 - 76 G HN 7.930 - 76 G HA3 3.780 - 76 G CA 45.860 - 76 G N 115.190 - -S2 -2 0.889594699182 Q -3 0.896730865933 I -4 0.915383216139 F -5 0.913465046888 V -6 0.905146670685 K -7 0.877938257439 T -8 0.844175891783 L -9 0.777739440806 T -10 0.738420196581 G -11 0.737401787215 K -12 0.786510936281 T -13 0.837016176436 I -14 0.855227004853 T -15 0.871315691028 L -16 0.881210461947 E -17 0.899267309244 V -18 0.887879881341 E -20 0.86611913981 S -21 0.86889840639 D -22 0.883744681966 T -23 0.886219929645 I -24 0.900382197472 D -25 0.899575125733 N -26 0.90797161422 V -27 0.889115253741 K -28 0.884872035286 S -29 0.881356560885 K -30 0.899793489234 I -31 0.898152533312 Q -32 0.88203033638 D -33 0.820968464571 K -34 0.780710078936 E -35 0.756462113492 G -36 0.785194748717 I -38 0.84553319511 P -39 0.831264729937 D -40 0.761241753437 Q -41 0.760344811537 Q -42 0.789040869763 R -43 0.882156318919 L -44 0.898213793976 I -45 0.86649483403 F -46 0.821724462594 A -47 0.776760625387 G -48 0.759896608654 R -49 0.717363088702 Q -50 0.737696653625 L -51 0.745614580866 E -52 0.810135001306 D -53 0.822125542365 G -54 0.862141619758 R -55 0.879897881999 T -56 0.896096711007 L -57 0.881132881627 S -58 0.868798211829 D -59 0.837860755005 Y -60 0.8294167939 N -61 0.820023991113 I -62 0.84589296353 Q -63 0.861520415887 K -64 0.884197069496 E -65 0.879154269128 S -66 0.878668836114 T -67 0.876241511623 L -68 0.877804387815 H -69 0.880439872437 L -70 0.862579548139 V -71 0.806559715379 L -72 0.682086841608 R -73 0.573553153328 L -76 0.424210328197 G - -pH -7.50 diff --git a/train_model/shifts/4771.tab b/train_model/shifts/4771.tab deleted file mode 100644 index 082bfe3..0000000 --- a/train_model/shifts/4771.tab +++ /dev/null @@ -1,709 +0,0 @@ -REMARK 12 S C 175.290 69.233 29.992 -REMARK 12 S CA 57.650 69.233 29.992 -REMARK 12 S CB 64.550 69.233 29.992 -REMARK 12 S HN 8.710 69.233 29.992 -REMARK 12 S HA 4.564 69.233 29.992 -REMARK 12 S N 117.440 69.233 29.992 -REMARK 13 G C 175.750 51.240 29.992 -REMARK 13 G CA 46.920 51.240 29.992 -REMARK 13 G HN 8.650 51.240 29.992 -REMARK 13 G HA2 3.780 51.240 29.992 -REMARK 13 G HA3 3.920 51.240 29.992 -REMARK 13 G N 110.270 51.240 29.992 -REMARK 14 A CA 54.720 57.097 29.992 -REMARK 14 A CB 18.080 57.097 29.992 -REMARK 14 A HN 8.160 57.097 29.992 -REMARK 14 A HA 4.294 57.097 29.992 -REMARK 14 A N 123.550 57.097 29.992 -REMARK 84 S CA 56.160 50.607 29.992 -REMARK 84 S CB 65.970 50.607 29.992 -REMARK 84 S HN 6.730 50.607 29.992 -REMARK 84 S HA 4.674 50.607 29.992 -REMARK 84 S N 108.000 50.607 29.992 - -DATA SEQUENCE AEFGNTKNNG ASGADINNYA GQIKSAIESK FYDASSYAGK TcTLRIKLAP -DATA SEQUENCE DGMLLDIKPE GGDPALcQAA LAAAKLAKIP KPPSQAVYEV FKNAPLDFKP -DATA SEQUENCE HH - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 A CA 51.770 - 1 A CB 19.330 - 1 A HA 4.064 - 2 E C 175.870 - 2 E CA 56.250 - 2 E CB 30.350 - 2 E CG 35.930 - 2 E HA 4.344 - 3 F C 176.180 - 3 F CA 57.570 - 3 F CB 39.580 - 3 F HN 8.290 - 3 F HA 4.684 - 3 F N 121.050 - 4 G C 173.750 - 4 G CA 45.220 - 4 G HN 8.280 - 4 G HA2 3.850 - 4 G N 110.280 - 5 N CA 53.150 - 5 N CB 38.770 - 5 N HN 8.210 - 5 N HA 4.844 - 5 N N 118.800 - 6 T CA 61.950 - 6 T CB 69.780 - 6 T HN 8.040 - 6 T HA 4.374 - 6 T N 114.330 - 7 K CA 56.180 - 7 K CB 32.750 - 7 K CG 24.540 - 7 K HN 8.200 - 7 K HA 4.364 - 7 K N 123.120 - 8 N C 176.100 - 8 N CA 54.690 - 8 N CB 40.710 - 8 N HA 4.514 - 9 N C 175.540 - 9 N HN 8.120 - 9 N N 113.610 - 10 G C 173.560 - 10 G CA 45.030 - 10 G HN 8.210 - 10 G HA2 3.800 - 10 G HA3 3.890 - 10 G N 108.620 - 11 A C 177.190 - 11 A CA 51.610 - 11 A CB 19.410 - 11 A HN 8.060 - 11 A HA 4.524 - 11 A N 123.470 - 15 D CA 56.950 - 15 D CB 40.260 - 15 D HN 7.900 - 15 D HA 4.504 - 15 D N 119.290 - 16 I CA 65.310 - 16 I CB 38.140 - 16 I HN 8.020 - 16 I HA 3.964 - 16 I N 121.380 - 17 N C 178.750 - 17 N CA 56.200 - 17 N CB 38.170 - 17 N HN 8.330 - 17 N HA 4.624 - 17 N N 118.280 - 18 N C 178.110 - 18 N CA 55.920 - 18 N CB 38.220 - 18 N HN 8.630 - 18 N HA 4.594 - 18 N N 119.400 - 19 Y C 177.080 - 19 Y CA 61.160 - 19 Y CB 37.690 - 19 Y HN 7.930 - 19 Y HA 4.474 - 19 Y N 121.830 - 20 A C 180.300 - 20 A CA 55.540 - 20 A CB 17.830 - 20 A HN 8.490 - 20 A HA 3.634 - 20 A N 121.150 - 21 G C 176.620 - 21 G CA 46.890 - 21 G HN 7.840 - 21 G HA2 3.710 - 21 G HA3 3.940 - 21 G N 103.370 - 22 Q C 179.700 - 22 Q CA 58.840 - 22 Q CB 28.500 - 22 Q CG 34.340 - 22 Q HN 7.650 - 22 Q HA 4.154 - 22 Q N 122.680 - 23 I C 177.600 - 23 I CA 66.130 - 23 I CB 37.690 - 23 I HN 7.900 - 23 I HA 3.364 - 23 I N 121.370 - 24 K C 178.740 - 24 K CA 61.340 - 24 K CB 31.860 - 24 K CG 26.600 - 24 K HN 8.100 - 24 K HA 3.824 - 24 K N 118.030 - 25 S C 176.760 - 25 S CA 61.670 - 25 S CB 62.760 - 25 S HN 8.320 - 25 S HA 4.344 - 25 S N 113.770 - 26 A C 180.500 - 26 A CA 55.220 - 26 A CB 17.910 - 26 A HN 7.740 - 26 A HA 4.244 - 26 A N 125.200 - 27 I C 177.740 - 27 I CA 66.060 - 27 I CB 37.860 - 27 I HN 7.780 - 27 I HA 3.384 - 27 I N 118.310 - 28 E C 179.120 - 28 E CA 60.180 - 28 E CB 29.550 - 28 E CG 37.400 - 28 E HN 8.770 - 28 E HA 4.014 - 28 E N 119.040 - 29 S C 174.900 - 29 S CA 61.430 - 29 S CB 63.270 - 29 S HN 7.940 - 29 S HA 4.364 - 29 S N 112.960 - 30 K C 175.000 - 30 K CA 52.890 - 30 K CB 32.050 - 30 K CG 22.850 - 30 K HN 7.210 - 30 K HA 4.604 - 30 K N 118.090 - 31 F C 175.390 - 31 F CA 56.180 - 31 F CB 39.620 - 31 F HN 7.610 - 31 F HA 4.534 - 31 F N 122.610 - 32 Y C 175.760 - 32 Y CA 59.130 - 32 Y CB 38.040 - 32 Y HN 7.930 - 32 Y HA 4.594 - 32 Y N 124.430 - 33 D C 176.030 - 33 D CA 53.340 - 33 D CB 40.150 - 33 D HN 8.280 - 33 D HA 4.754 - 33 D N 119.350 - 34 A C 178.900 - 34 A CA 54.940 - 34 A CB 18.340 - 34 A HN 8.160 - 34 A HA 3.864 - 34 A N 124.230 - 35 S C 176.430 - 35 S CA 60.850 - 35 S CB 62.480 - 35 S HN 8.390 - 35 S HA 3.994 - 35 S N 112.210 - 36 S C 174.340 - 36 S CA 60.140 - 36 S CB 62.640 - 36 S HN 7.720 - 36 S HA 4.254 - 36 S N 117.410 - 37 Y C 174.140 - 37 Y CA 56.680 - 37 Y CB 39.430 - 37 Y HN 7.690 - 37 Y HA 4.614 - 37 Y N 119.080 - 38 A C 178.470 - 38 A CA 53.950 - 38 A CB 17.890 - 38 A HN 7.000 - 38 A HA 3.954 - 38 A N 121.750 - 39 G C 174.140 - 39 G CA 45.180 - 39 G HN 8.570 - 39 G HA2 4.160 - 39 G HA3 3.560 - 39 G N 111.060 - 40 K C 174.430 - 40 K CA 54.710 - 40 K CB 34.830 - 40 K CG 25.260 - 40 K HN 7.830 - 40 K HA 4.784 - 40 K N 120.340 - 41 T C 173.250 - 41 T CA 60.830 - 41 T CB 71.800 - 41 T HN 8.130 - 41 T HA 5.124 - 41 T N 111.810 - 42 c CA 56.580 - 42 c CB 48.710 - 42 c HN 8.580 - 42 c HA 5.184 - 42 c N 121.860 - 43 T C 172.850 - 43 T CA 62.480 - 43 T CB 69.620 - 43 T HN 8.920 - 43 T HA 5.084 - 43 T N 128.910 - 44 L C 174.520 - 44 L CA 52.890 - 44 L CB 44.700 - 44 L CG 26.130 - 44 L HN 9.130 - 44 L HA 4.874 - 44 L N 128.450 - 45 R C 175.260 - 45 R CA 54.630 - 45 R CB 29.720 - 45 R CG 26.160 - 45 R HN 9.120 - 45 R HA 4.794 - 45 R N 123.210 - 46 I C 173.010 - 46 I CA 59.890 - 46 I CB 41.620 - 46 I HN 8.890 - 46 I HA 4.874 - 46 I N 126.600 - 47 K C 175.400 - 47 K CA 55.260 - 47 K CB 35.220 - 47 K CG 24.690 - 47 K HN 7.860 - 47 K HA 5.124 - 47 K N 121.600 - 48 L C 177.140 - 48 L CA 53.190 - 48 L CB 45.760 - 48 L CG 26.560 - 48 L HN 8.120 - 48 L HA 5.364 - 48 L N 123.900 - 49 A CA 50.310 - 49 A CB 19.150 - 49 A HN 9.020 - 49 A HA 4.924 - 49 A N 126.150 - 50 P C 175.780 - 50 P CA 64.830 - 50 P CB 31.080 - 50 P CG 27.000 - 50 P HA 3.344 - 51 D C 176.990 - 51 D CA 52.600 - 51 D CB 39.900 - 51 D HN 7.470 - 51 D HA 4.474 - 51 D N 111.790 - 52 G C 171.580 - 52 G CA 44.830 - 52 G HN 8.400 - 52 G HA2 3.250 - 52 G HA3 4.070 - 52 G N 109.030 - 53 M C 175.760 - 53 M CA 56.560 - 53 M CB 32.310 - 53 M CG 32.610 - 53 M HN 7.370 - 53 M HA 4.144 - 53 M N 117.460 - 54 L CA 55.210 - 54 L CB 42.190 - 54 L CG 26.690 - 54 L HN 8.580 - 54 L HA 4.504 - 54 L N 125.390 - 55 L C 177.530 - 55 L CA 55.750 - 55 L CB 42.450 - 55 L CG 26.470 - 55 L HN 8.920 - 55 L HA 4.424 - 55 L N 128.910 - 56 D CA 53.550 - 56 D CB 44.650 - 56 D HN 7.720 - 56 D HA 4.824 - 56 D N 115.160 - 57 I C 172.210 - 57 I CA 59.560 - 57 I CB 40.240 - 57 I HN 7.900 - 57 I HA 5.304 - 57 I N 119.290 - 58 K CA 52.650 - 58 K CB 35.710 - 58 K CG 24.070 - 58 K HN 8.310 - 58 K HA 4.994 - 58 K N 124.670 - 59 P C 176.330 - 59 P CA 62.600 - 59 P CB 31.670 - 59 P CG 27.370 - 59 P HA 4.844 - 60 E C 175.770 - 60 E CA 56.010 - 60 E CB 31.510 - 60 E CG 36.950 - 60 E HN 9.300 - 60 E HA 4.614 - 60 E N 123.660 - 61 G C 171.780 - 61 G CA 45.050 - 61 G HN 7.580 - 61 G HA2 3.990 - 61 G HA3 4.160 - 61 G N 107.030 - 62 G C 174.670 - 62 G CA 43.800 - 62 G HN 8.280 - 62 G HA2 3.680 - 62 G HA3 4.820 - 62 G N 106.920 - 63 D CA 52.660 - 63 D CB 43.610 - 63 D HN 8.360 - 63 D HA 4.934 - 63 D N 122.610 - 64 P C 178.960 - 64 P CA 65.920 - 64 P CB 32.200 - 64 P CG 27.460 - 64 P HA 4.134 - 65 A C 180.940 - 65 A CA 55.180 - 65 A CB 18.040 - 65 A HN 7.880 - 65 A HA 4.314 - 65 A N 120.970 - 66 L C 178.560 - 66 L CA 57.530 - 66 L CB 40.300 - 66 L CG 27.770 - 66 L HN 8.720 - 66 L HA 3.564 - 66 L N 121.960 - 67 c C 176.530 - 67 c CA 56.180 - 67 c CB 37.620 - 67 c HN 9.010 - 67 c HA 4.574 - 67 c N 115.220 - 68 Q C 178.480 - 68 Q CA 59.130 - 68 Q CB 28.190 - 68 Q CG 33.570 - 68 Q HN 7.970 - 68 Q HA 3.984 - 68 Q N 118.560 - 69 A C 180.150 - 69 A CA 54.530 - 69 A CB 18.570 - 69 A HN 7.610 - 69 A HA 4.124 - 69 A N 123.240 - 70 A C 178.250 - 70 A CA 54.480 - 70 A CB 17.790 - 70 A HN 8.970 - 70 A HA 3.594 - 70 A N 122.380 - 71 L C 178.340 - 71 L CA 58.330 - 71 L CB 41.870 - 71 L CG 26.970 - 71 L HN 7.940 - 71 L HA 3.734 - 71 L N 118.440 - 72 A C 180.280 - 72 A CA 54.700 - 72 A CB 17.640 - 72 A HN 7.020 - 72 A HA 4.014 - 72 A N 119.110 - 73 A CA 54.390 - 73 A CB 18.880 - 73 A HN 7.260 - 73 A HA 3.964 - 73 A N 119.920 - 74 A C 178.730 - 74 A CA 55.000 - 74 A CB 18.230 - 74 A HN 8.330 - 74 A HA 3.764 - 74 A N 118.280 - 75 K C 177.130 - 75 K CA 58.410 - 75 K CB 32.480 - 75 K CG 25.590 - 75 K HN 7.160 - 75 K HA 4.044 - 75 K N 113.560 - 76 L C 176.900 - 76 L CA 54.210 - 76 L CB 43.640 - 76 L CG 26.240 - 76 L HN 7.100 - 76 L HA 4.464 - 76 L N 116.800 - 77 A C 176.260 - 77 A CA 52.240 - 77 A CB 20.020 - 77 A HN 7.070 - 77 A HA 4.064 - 77 A N 121.650 - 78 K C 174.750 - 78 K CA 54.260 - 78 K CB 31.490 - 78 K CG 24.310 - 78 K HN 8.430 - 78 K HA 4.564 - 78 K N 123.240 - 79 I CA 58.320 - 79 I CB 37.150 - 79 I HN 8.460 - 79 I HA 4.054 - 79 I N 129.560 - 80 P C 175.090 - 80 P CA 61.990 - 80 P CB 31.870 - 80 P CG 27.520 - 80 P HA 4.484 - 81 K CA 54.700 - 81 K CB 32.060 - 81 K CG 24.280 - 81 K HN 8.340 - 81 K HA 4.034 - 81 K N 122.900 - 82 P CA 60.600 - 82 P CB 30.530 - 82 P CG 27.210 - 82 P HA 3.784 - 83 P C 175.170 - 83 P CA 63.870 - 83 P CB 31.890 - 83 P CG 26.880 - 83 P HA 4.344 - 85 Q C 177.510 - 85 Q CA 58.560 - 85 Q CB 27.670 - 85 Q CG 33.130 - 85 Q HA 4.234 - 86 A C 180.360 - 86 A CA 54.960 - 86 A CB 17.970 - 86 A HN 8.270 - 86 A HA 4.174 - 86 A N 120.280 - 87 V CA 66.260 - 87 V CB 31.680 - 87 V HN 7.380 - 87 V HA 3.744 - 87 V N 116.410 - 88 Y C 175.550 - 88 Y CA 61.430 - 88 Y CB 37.100 - 88 Y HN 8.020 - 88 Y HA 4.064 - 88 Y N 121.380 - 89 E C 178.670 - 89 E CA 59.030 - 89 E CB 29.020 - 89 E CG 36.010 - 89 E HN 8.080 - 89 E HA 3.444 - 89 E N 114.600 - 90 V C 176.890 - 90 V CA 65.270 - 90 V CB 31.850 - 90 V HN 6.920 - 90 V HA 3.694 - 90 V N 116.500 - 91 F C 173.930 - 91 F CA 60.570 - 91 F CB 39.360 - 91 F HN 7.420 - 91 F HA 4.244 - 91 F N 115.880 - 92 K C 177.130 - 92 K CA 58.860 - 92 K CB 31.390 - 92 K CG 23.870 - 92 K HN 7.400 - 92 K HA 4.214 - 92 K N 117.660 - 93 N C 173.980 - 93 N CA 53.240 - 93 N CB 37.990 - 93 N HN 7.200 - 93 N HA 5.194 - 93 N N 115.130 - 94 A CA 50.060 - 94 A CB 21.380 - 94 A HN 8.470 - 94 A HA 4.914 - 94 A N 126.210 - 95 P C 175.960 - 95 P CA 61.060 - 95 P CB 31.400 - 95 P CG 26.180 - 95 P HA 5.404 - 96 L C 174.780 - 96 L CA 53.950 - 96 L CB 46.030 - 96 L CG 26.890 - 96 L HN 9.070 - 96 L HA 4.614 - 96 L N 122.650 - 97 D C 174.400 - 97 D CA 53.940 - 97 D CB 40.690 - 97 D HN 8.680 - 97 D HA 5.054 - 97 D N 125.910 - 98 F C 172.600 - 98 F CA 58.340 - 98 F CB 41.520 - 98 F HN 9.080 - 98 F HA 4.494 - 98 F N 125.810 - 99 K CA 52.580 - 99 K CB 34.090 - 99 K CG 23.800 - 99 K HN 7.560 - 99 K HA 4.904 - 99 K N 127.510 - 100 P C 175.960 - 100 P CA 62.480 - 100 P CB 31.920 - 100 P CG 27.240 - 100 P HA 4.034 - 101 H C 173.860 - 101 H CA 56.020 - 101 H CB 30.250 - 101 H HN 8.950 - 101 H HA 4.494 - 101 H N 120.610 - 102 H CA 57.220 - 102 H CB 30.210 - 102 H HN 7.960 - 102 H HA 4.444 - 102 H N 125.480 - -S2 -1 0.0617421670182 A -2 0.0861161735289 E -3 0.122627696757 F -4 0.169548407256 G -5 0.228250923678 N -6 0.344719829623 T -7 0.515080804415 K -8 0.66479632889 N -9 0.674811998723 N -10 0.643714767563 G -11 0.654994766049 A -15 0.899352403444 D -16 0.899282063199 I -17 0.88052811551 N -18 0.867196202514 N -19 0.857168803799 Y -20 0.86468287156 A -21 0.870870830855 G -22 0.891491630711 Q -23 0.902763605306 I -24 0.906892965068 K -25 0.896609573553 S -26 0.894166636675 A -27 0.89487218614 I -28 0.89637393764 E -29 0.866504292303 S -30 0.824871647809 K -31 0.716235916849 F -32 0.683627742747 Y -33 0.691574168406 D -34 0.769909888042 A -35 0.804133018122 S -36 0.793872760373 S -37 0.785964820768 Y -38 0.790717237514 A -39 0.806379589128 G -40 0.840428192257 K -41 0.869080833181 T -42 0.900992851037 C -43 0.903178614412 T -44 0.903904466442 L -45 0.897333851805 R -46 0.898979923544 I -47 0.885741153278 K -48 0.878244220236 L -49 0.863669155521 A -50 0.863012452802 P -51 0.845135740633 D -52 0.808264896297 G -53 0.737713031514 M -54 0.703316967409 L -55 0.732679603445 L -56 0.81138696576 D -57 0.881053676128 I -58 0.863568809658 K -59 0.820127345093 P -60 0.791638956029 E -61 0.79415657417 G -62 0.818103882183 G -63 0.836192533932 D -64 0.852238669965 P -65 0.865904810562 A -66 0.880078190807 L -67 0.885354623191 C -68 0.884144281358 Q -69 0.875693705902 A -70 0.873907501987 A -71 0.875684458088 L -72 0.879792922563 A -73 0.871160260474 A -74 0.854705342012 A -75 0.830533675342 K -76 0.816102999468 L -77 0.815445695823 A -78 0.82333047282 K -79 0.819984236835 I -80 0.813109378182 P -81 0.798914944983 K -82 0.798870395215 P -83 0.792298498209 P -85 0.833682983682 Q -86 0.862594828533 A -87 0.881020572051 V -88 0.890675260478 Y -89 0.902022655659 E -90 0.891048731358 V -91 0.877012119705 F -92 0.844502482795 K -93 0.83890549802 N -94 0.842371619575 A -95 0.863112709565 P -96 0.857933261821 L -97 0.852026642383 D -98 0.841180349419 F -99 0.830213327719 K -100 0.802697257211 P -101 0.77892728668 H -102 0.76633933351 H - -pH -6.80 diff --git a/train_model/shifts/4779.tab b/train_model/shifts/4779.tab deleted file mode 100644 index b54febb..0000000 --- a/train_model/shifts/4779.tab +++ /dev/null @@ -1,820 +0,0 @@ -REMARK 91 K HN 8.940 20.267 12.323 -REMARK 91 K HA 4.830 20.267 12.323 -REMARK 91 K C 173.300 20.267 12.323 -REMARK 91 K CA 53.500 20.267 12.323 -REMARK 91 K CB 34.300 20.267 12.323 -REMARK 91 K CG 24.700 20.267 12.323 -REMARK 91 K N 126.000 20.267 12.323 -REMARK 92 P HA 4.340 21.070 12.323 -REMARK 92 P C 178.100 21.070 12.323 -REMARK 92 P CA 64.800 21.070 12.323 -REMARK 92 P CB 31.300 21.070 12.323 -REMARK 92 P CG 28.000 21.070 12.323 -REMARK 114 E HN 8.710 23.340 12.323 -REMARK 114 E HA 4.270 23.340 12.323 -REMARK 114 E C 176.100 23.340 12.323 -REMARK 114 E CA 56.800 23.340 12.323 -REMARK 114 E CB 30.500 23.340 12.323 -REMARK 114 E CG 36.600 23.340 12.323 -REMARK 114 E N 123.900 23.340 12.323 -REMARK 115 E HN 8.380 25.840 12.323 -REMARK 115 E HA 4.200 25.840 12.323 -REMARK 115 E C 175.900 25.840 12.323 -REMARK 115 E CA 56.600 25.840 12.323 -REMARK 115 E CB 30.200 25.840 12.323 -REMARK 115 E CG 36.000 25.840 12.323 -REMARK 115 E N 121.300 25.840 12.323 -REMARK 116 Y HN 8.130 26.750 12.323 -REMARK 116 Y HA 4.570 26.750 12.323 -REMARK 116 Y C 175.300 26.750 12.323 -REMARK 116 Y CA 57.800 26.750 12.323 -REMARK 116 Y CB 38.700 26.750 12.323 -REMARK 116 Y N 120.900 26.750 12.323 - -DATA SEQUENCE VTDNAGAVKF PQLcKFcDVR FSTcDNQKSc MSNcSITSIc EKPQEVcVAV -DATA SEQUENCE WRKNDENITL ETVcHDPKLP YHDFILEDAA SPKcIMKEKK KPGETFFMcS -DATA SEQUENCE cSSDEcNDNI IFSEEYNTSN PD - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 V HA 4.270 - 1 V C 175.900 - 1 V CA 62.500 - 1 V CB 32.800 - 2 T HN 8.240 - 2 T HA 4.380 - 2 T C 174.100 - 2 T CA 61.500 - 2 T CB 69.900 - 2 T N 117.600 - 3 D HN 8.290 - 3 D HA 4.590 - 3 D C 176.000 - 3 D CA 54.200 - 3 D CB 41.300 - 3 D N 122.800 - 4 N HN 8.390 - 4 N HA 4.660 - 4 N C 175.200 - 4 N CA 53.400 - 4 N CB 38.800 - 4 N N 119.400 - 5 A HN 8.310 - 5 A HA 4.260 - 5 A C 178.200 - 5 A CA 53.100 - 5 A CB 19.000 - 5 A N 124.500 - 6 G HN 8.290 - 6 G HA3 3.890 - 6 G C 173.800 - 6 G CA 45.200 - 6 G N 107.700 - 7 A HN 7.960 - 7 A HA 4.290 - 7 A C 177.500 - 7 A CA 52.300 - 7 A CB 19.400 - 7 A N 123.700 - 8 V HN 8.010 - 8 V HA 3.950 - 8 V C 175.100 - 8 V CA 62.200 - 8 V CB 32.900 - 8 V N 120.100 - 9 K HN 8.310 - 9 K HA 4.350 - 9 K C 175.100 - 9 K CA 55.300 - 9 K CB 33.600 - 9 K CG 24.400 - 9 K N 126.100 - 10 F HN 8.490 - 10 F HA 4.850 - 10 F C 173.700 - 10 F CA 55.700 - 10 F CB 39.000 - 10 F N 124.900 - 11 P HA 4.480 - 11 P C 175.300 - 11 P CA 62.600 - 11 P CB 32.500 - 11 P CG 27.800 - 13 L HN 7.930 - 13 L HA 5.040 - 13 L C 178.400 - 13 L CA 54.000 - 13 L CB 44.300 - 13 L CG 27.600 - 13 L N 120.000 - 14 c HN 9.020 - 14 c HA 5.100 - 14 c C 175.600 - 14 c CA 52.500 - 14 c CB 42.900 - 14 c N 118.800 - 15 K HN 9.140 - 15 K HA 5.020 - 15 K C 177.700 - 15 K CA 54.900 - 15 K CB 29.600 - 15 K CG 23.800 - 15 K N 120.100 - 16 F HN 8.450 - 16 F HA 5.280 - 16 F C 174.700 - 16 F CA 54.300 - 16 F CB 39.500 - 16 F N 127.000 - 17 c HN 8.650 - 17 c HA 4.890 - 17 c C 175.000 - 17 c CA 61.100 - 17 c CB 40.100 - 17 c N 119.600 - 18 D HN 9.410 - 18 D HA 4.100 - 18 D C 174.900 - 18 D CA 57.600 - 18 D CB 40.100 - 18 D N 118.100 - 19 V HN 8.190 - 19 V HA 4.020 - 19 V C 176.000 - 19 V CA 64.600 - 19 V CB 31.900 - 19 V N 121.900 - 20 R HN 8.650 - 20 R HA 4.750 - 20 R C 175.900 - 20 R CA 52.400 - 20 R CB 34.400 - 20 R CG 26.500 - 20 R N 127.500 - 21 F HN 8.600 - 21 F HA 4.910 - 21 F C 176.200 - 21 F CA 59.200 - 21 F CB 39.000 - 21 F N 120.300 - 22 S HN 8.140 - 22 S HA 4.830 - 22 S C 173.200 - 22 S CA 56.200 - 22 S CB 66.600 - 22 S N 117.300 - 23 T HN 8.330 - 23 T HA 4.500 - 23 T C 175.100 - 23 T CA 60.800 - 23 T CB 68.900 - 23 T N 113.400 - 24 c HN 8.580 - 24 c HA 4.450 - 24 c C 173.400 - 24 c CA 56.800 - 24 c CB 40.600 - 24 c N 123.300 - 25 D HN 8.140 - 25 D HA 4.800 - 25 D C 174.900 - 25 D CA 53.400 - 25 D CB 42.500 - 25 D N 126.200 - 26 N HN 7.910 - 26 N HA 2.920 - 26 N C 173.700 - 26 N CA 52.600 - 26 N CB 36.600 - 26 N N 118.600 - 27 Q HN 7.390 - 27 Q HA 4.060 - 27 Q C 175.200 - 27 Q CA 54.600 - 27 Q CB 31.800 - 27 Q CG 33.800 - 27 Q N 114.900 - 28 K HN 8.500 - 28 K HA 4.130 - 28 K C 175.500 - 28 K CA 58.000 - 28 K CB 32.300 - 28 K CG 25.200 - 28 K N 118.800 - 29 S HN 7.770 - 29 S HA 5.270 - 29 S C 172.700 - 29 S CA 57.500 - 29 S CB 65.200 - 29 S N 113.000 - 30 c HN 9.260 - 30 c HA 4.850 - 30 c C 172.600 - 30 c CA 53.700 - 30 c CB 46.700 - 30 c N 119.300 - 31 M HN 8.470 - 31 M HA 5.520 - 31 M C 178.900 - 31 M CA 53.100 - 31 M CB 31.700 - 31 M N 121.500 - 32 S HN 9.280 - 32 S HA 3.780 - 32 S C 176.300 - 32 S CA 62.000 - 32 S CB 63.600 - 32 S N 116.900 - 33 N HN 9.030 - 33 N HA 4.280 - 33 N C 174.200 - 33 N CA 54.500 - 33 N CB 37.500 - 33 N N 118.700 - 34 c HN 8.120 - 34 c HA 5.020 - 34 c C 174.800 - 34 c CA 53.900 - 34 c CB 37.500 - 34 c N 116.500 - 35 S HN 9.000 - 35 S HA 4.520 - 35 S C 173.000 - 35 S CA 58.900 - 35 S CB 63.400 - 35 S N 125.500 - 36 I HN 7.500 - 36 I HA 4.180 - 36 I C 174.500 - 36 I CA 61.600 - 36 I CB 38.700 - 36 I N 123.500 - 37 T HN 8.540 - 37 T HA 4.760 - 37 T C 174.100 - 37 T CA 62.000 - 37 T CB 69.500 - 37 T N 126.100 - 38 S HN 9.060 - 38 S HA 4.880 - 38 S C 172.500 - 38 S CA 56.600 - 38 S CB 66.600 - 38 S N 122.600 - 39 I HN 8.290 - 39 I HA 4.510 - 39 I C 177.200 - 39 I CA 61.000 - 39 I CB 38.900 - 39 I N 124.300 - 40 c HN 8.860 - 40 c HA 4.820 - 40 c C 175.100 - 40 c CA 53.500 - 40 c CB 37.100 - 40 c N 127.400 - 41 E HN 8.950 - 41 E HA 3.970 - 41 E C 176.900 - 41 E CA 59.300 - 41 E CB 30.600 - 41 E CG 36.600 - 41 E N 120.500 - 42 K HN 7.720 - 42 K HA 4.980 - 42 K C 176.000 - 42 K CA 52.500 - 42 K CB 33.600 - 42 K CG 25.000 - 42 K N 114.700 - 43 P HA 4.010 - 43 P C 175.700 - 43 P CA 65.000 - 43 P CB 32.000 - 43 P CG 27.400 - 44 Q HN 8.540 - 44 Q HA 4.050 - 44 Q C 176.300 - 44 Q CA 56.500 - 44 Q CB 27.400 - 44 Q CG 33.400 - 44 Q N 113.400 - 45 E HN 7.130 - 45 E HA 4.070 - 45 E C 175.700 - 45 E CA 57.800 - 45 E CB 30.700 - 45 E CG 38.300 - 45 E N 116.500 - 46 V HN 8.480 - 46 V HA 4.830 - 46 V C 174.600 - 46 V CA 58.700 - 46 V CB 33.000 - 46 V N 112.800 - 47 c HN 8.140 - 47 c HA 5.280 - 47 c C 174.900 - 47 c CA 52.900 - 47 c CB 35.500 - 47 c N 115.200 - 48 V HN 8.580 - 48 V HA 5.020 - 48 V C 176.200 - 48 V CA 60.600 - 48 V CB 36.400 - 48 V N 118.600 - 49 A HN 9.020 - 49 A HA 5.970 - 49 A C 175.800 - 49 A CA 51.000 - 49 A CB 23.000 - 49 A N 129.200 - 50 V HN 8.980 - 50 V HA 4.950 - 50 V C 174.800 - 50 V CA 60.900 - 50 V CB 35.200 - 50 V N 120.100 - 51 W HN 9.910 - 51 W HA 5.590 - 51 W C 174.100 - 51 W CA 56.900 - 51 W CB 34.100 - 51 W N 134.500 - 52 R HN 8.310 - 52 R HA 5.030 - 52 R C 173.000 - 52 R CA 54.700 - 52 R CB 35.100 - 52 R CG 27.100 - 52 R N 125.700 - 53 K HN 8.490 - 53 K HA 4.650 - 53 K C 175.100 - 53 K CA 55.000 - 53 K CB 35.900 - 53 K CG 25.500 - 53 K N 122.700 - 54 N HN 8.400 - 54 N HA 4.980 - 54 N C 174.300 - 54 N CA 52.000 - 54 N CB 41.000 - 54 N N 126.000 - 55 D HN 8.830 - 55 D HA 4.270 - 55 D C 175.700 - 55 D CA 56.700 - 55 D CB 39.700 - 55 D N 121.200 - 56 E HN 8.490 - 56 E HA 4.290 - 56 E C 175.800 - 56 E CA 57.200 - 56 E CB 30.400 - 56 E CG 36.100 - 56 E N 117.200 - 57 N HN 8.220 - 57 N HA 4.830 - 57 N C 173.100 - 57 N CA 53.400 - 57 N CB 40.900 - 57 N N 117.600 - 58 I HN 8.310 - 58 I HA 4.680 - 58 I C 176.500 - 58 I CA 60.700 - 58 I CB 39.500 - 58 I N 124.300 - 59 T HN 8.700 - 59 T HA 5.070 - 59 T C 172.100 - 59 T CA 58.500 - 59 T CB 73.000 - 59 T N 115.900 - 60 L HN 9.150 - 60 L HA 5.490 - 60 L C 174.700 - 60 L CA 53.200 - 60 L CB 46.900 - 60 L CG 28.000 - 60 L N 120.600 - 61 E HN 9.680 - 61 E HA 5.710 - 61 E C 176.000 - 61 E CA 52.800 - 61 E CB 32.900 - 61 E CG 36.300 - 61 E N 131.300 - 62 T HN 8.050 - 62 T HA 5.230 - 62 T C 174.100 - 62 T CA 58.100 - 62 T CB 70.800 - 62 T N 116.200 - 63 V HN 7.490 - 63 V HA 3.970 - 63 V C 175.700 - 63 V CA 59.200 - 63 V CB 38.000 - 63 V N 112.700 - 64 c HA 5.370 - 64 c C 175.400 - 64 c CA 57.500 - 64 c CB 48.000 - 65 H HN 9.400 - 65 H HA 4.610 - 65 H C 172.600 - 65 H CA 56.100 - 65 H CB 33.100 - 65 H N 117.900 - 66 D HN 8.320 - 66 D HA 4.470 - 66 D C 174.300 - 66 D CA 51.600 - 66 D CB 41.400 - 66 D N 129.200 - 67 P HA 4.540 - 67 P C 177.400 - 67 P CA 64.400 - 67 P CB 31.900 - 67 P CG 26.800 - 68 K HN 8.580 - 68 K HA 4.230 - 68 K C 176.500 - 68 K CA 57.600 - 68 K CB 32.100 - 68 K CG 25.200 - 68 K N 122.000 - 69 L HN 8.020 - 69 L HA 4.980 - 69 L C 176.300 - 69 L CA 51.500 - 69 L CB 42.600 - 69 L CG 26.800 - 69 L N 120.100 - 70 P HA 4.610 - 70 P C 175.400 - 70 P CA 63.100 - 70 P CB 32.300 - 70 P CG 27.400 - 71 Y HN 9.420 - 71 Y HA 4.580 - 71 Y C 175.200 - 71 Y CA 58.100 - 71 Y CB 41.100 - 71 Y N 122.800 - 72 H HN 8.680 - 72 H HA 3.830 - 72 H C 173.200 - 72 H CA 57.000 - 72 H CB 26.600 - 72 H N 123.200 - 73 D HN 8.290 - 73 D HA 3.910 - 73 D C 174.600 - 73 D CA 56.500 - 73 D CB 39.700 - 73 D N 105.500 - 74 F HN 7.850 - 74 F HA 4.920 - 74 F C 174.800 - 74 F CA 57.400 - 74 F CB 41.900 - 74 F N 118.600 - 75 I HN 8.590 - 75 I HA 4.350 - 75 I C 177.400 - 75 I CA 59.400 - 75 I CB 37.800 - 75 I N 121.500 - 76 L HN 9.470 - 76 L HA 4.450 - 76 L C 176.800 - 76 L CA 54.300 - 76 L CB 39.300 - 76 L CG 27.600 - 76 L N 129.500 - 77 E HN 8.520 - 77 E HA 4.310 - 77 E C 176.400 - 77 E CA 57.200 - 77 E CB 30.400 - 77 E CG 36.600 - 77 E N 124.100 - 78 D HN 9.310 - 78 D HA 4.660 - 78 D C 175.100 - 78 D CA 53.000 - 78 D CB 39.900 - 78 D N 118.300 - 79 A HN 7.060 - 79 A HA 4.110 - 79 A C 177.500 - 79 A CA 55.100 - 79 A CB 19.700 - 79 A N 120.000 - 80 A HN 8.160 - 80 A HA 4.210 - 80 A C 178.300 - 80 A CA 52.600 - 80 A CB 18.700 - 80 A N 116.700 - 81 S HN 8.420 - 81 S HA 4.650 - 81 S C 174.600 - 81 S CA 56.600 - 81 S CB 65.100 - 81 S N 117.000 - 82 P HA 4.530 - 82 P C 176.800 - 82 P CA 64.600 - 82 P CB 32.100 - 82 P CG 27.400 - 87 K HA 4.750 - 87 K C 175.300 - 87 K CA 54.300 - 87 K CB 35.200 - 87 K CG 24.800 - 88 E HN 8.660 - 88 E HA 3.370 - 88 E C 175.700 - 88 E CA 56.900 - 88 E CB 30.100 - 88 E CG 36.300 - 88 E N 125.200 - 89 K HN 8.680 - 89 K HA 4.270 - 89 K C 174.600 - 89 K CA 52.200 - 89 K CB 31.900 - 89 K CG 23.400 - 89 K N 126.700 - 90 K HN 8.210 - 90 K HA 4.690 - 90 K C 175.200 - 90 K CA 55.900 - 90 K CB 33.700 - 90 K CG 24.700 - 90 K N 121.400 - 93 G HN 8.780 - 93 G HA2 4.180 - 93 G HA3 3.850 - 93 G C 173.800 - 93 G CA 45.800 - 93 G N 111.900 - 94 E HN 8.030 - 94 E HA 4.920 - 94 E C 173.900 - 94 E CA 56.000 - 94 E CB 33.200 - 94 E CG 36.000 - 94 E N 118.500 - 95 T HN 8.650 - 95 T HA 5.070 - 95 T C 173.200 - 95 T CA 62.200 - 95 T CB 70.500 - 95 T N 118.900 - 96 F HN 9.160 - 96 F HA 5.410 - 96 F C 172.200 - 96 F CA 56.700 - 96 F CB 41.700 - 96 F N 127.100 - 97 F HN 9.690 - 97 F HA 5.530 - 97 F C 173.900 - 97 F CA 56.600 - 97 F CB 41.750 - 97 F N 123.500 - 100 S HA 5.570 - 100 S C 171.300 - 100 S CA 57.400 - 100 S CB 68.500 - 101 c HN 8.720 - 101 c HA 5.380 - 101 c C 174.800 - 101 c CA 54.700 - 101 c CB 46.300 - 101 c N 110.300 - 102 S HN 8.730 - 102 S HA 5.010 - 102 S C 174.200 - 102 S CA 57.000 - 102 S CB 63.700 - 102 S N 113.200 - 103 S HN 7.470 - 103 S HA 4.890 - 103 S C 174.300 - 103 S CA 57.900 - 103 S CB 66.400 - 103 S N 115.000 - 104 D HN 8.880 - 104 D HA 5.010 - 104 D C 177.700 - 104 D CA 56.600 - 104 D CB 40.700 - 104 D N 123.900 - 105 E HN 9.660 - 105 E HA 3.410 - 105 E C 177.100 - 105 E CA 58.500 - 105 E CB 28.200 - 105 E CG 39.100 - 105 E N 114.100 - 106 c HN 8.160 - 106 c HA 4.520 - 106 c C 174.000 - 106 c CA 59.000 - 106 c CB 46.900 - 106 c N 116.600 - 107 N HN 8.070 - 107 N HA 4.300 - 107 N C 170.700 - 107 N CA 52.500 - 107 N CB 36.200 - 107 N N 116.700 - 108 D HN 7.430 - 108 D HA 4.660 - 108 D C 174.900 - 108 D CA 55.000 - 108 D CB 43.700 - 108 D N 111.500 - 109 N HN 7.250 - 109 N HA 5.150 - 109 N C 173.000 - 109 N CA 52.000 - 109 N CB 39.400 - 109 N N 115.100 - 110 I HA 4.090 - 110 I CA 60.500 - 110 I CB 38.200 - 111 I HA 4.120 - 111 I C 174.900 - 111 I CA 61.100 - 111 I CB 39.800 - 112 F HN 8.660 - 112 F HA 4.380 - 112 F C 176.100 - 112 F CA 58.800 - 112 F CB 39.800 - 112 F N 124.700 - 113 S HN 8.210 - 113 S HA 4.540 - 113 S C 173.600 - 113 S CA 57.700 - 113 S CB 64.500 - 113 S N 114.700 - 117 N HN 8.300 - 117 N HA 4.720 - 117 N C 175.200 - 117 N CA 53.200 - 117 N CB 39.100 - 117 N N 120.900 - 118 T HN 8.130 - 118 T HA 4.320 - 118 T C 174.600 - 118 T CA 62.100 - 118 T CB 69.600 - 118 T N 114.400 - 119 S HN 8.260 - 119 S HA 4.460 - 119 S C 173.700 - 119 S CA 58.500 - 119 S CB 63.900 - 119 S N 117.800 - 120 N HN 8.380 - 120 N HA 5.000 - 120 N C 173.100 - 120 N CA 51.600 - 120 N CB 39.000 - 120 N N 121.600 - 121 P HA 4.440 - 121 P C 175.800 - 121 P CA 63.500 - 121 P CB 32.000 - 121 P CG 27.000 - 122 D HN 7.930 - 122 D HA 4.360 - 122 D C 180.600 - 122 D CA 55.700 - 122 D CB 41.800 - 122 D N 125.600 - -S2 -1 0.0617421670182 V -2 0.0617421670182 T -3 0.0617421670182 D -4 0.0823580831088 N -5 0.113632910999 A -6 0.198596673544 G -7 0.310392616068 A -8 0.460134445552 V -9 0.572357602997 K -10 0.651912307727 F -11 0.740124742515 P -13 0.879330799029 L -14 0.911634772314 C -15 0.91045350929 K -16 0.906207850856 F -17 0.885445985239 C -18 0.874337452753 D -19 0.833660577423 V -20 0.827032085293 R -21 0.792915010208 F -22 0.801541066657 S -23 0.765177645277 T -24 0.797607776625 C -25 0.815367144712 D -26 0.871227031487 N -27 0.866130300298 Q -28 0.876214889633 K -29 0.888939886801 S -30 0.914759228708 C -31 0.914279775315 M -32 0.90487621523 S -33 0.880690190258 N -34 0.857196037754 C -35 0.806882270725 S -36 0.796812064824 I -37 0.794783832731 T -38 0.836783834121 S -39 0.852054562572 I -40 0.879089267143 C -41 0.882248145344 E -42 0.876353617762 K -43 0.848231655858 P -44 0.842103574003 Q -45 0.86164634486 E -46 0.897572884984 V -47 0.920674742263 C -48 0.921495090533 V -49 0.922475853822 A -50 0.91866112245 V -51 0.915086472169 W -52 0.894966487854 R -53 0.870161455652 K -54 0.830355132782 N -55 0.796300755298 D -56 0.744206374469 E -57 0.760106589389 N -58 0.801789319956 I -59 0.893058015709 T -60 0.925044773262 L -61 0.930011163474 E -62 0.922637619067 T -63 0.908972547544 V -64 0.896330604579 C -65 0.852389824616 H -66 0.799520756795 D -67 0.753355817817 P -68 0.745219123076 K -69 0.759786748537 L -70 0.77999976525 P -71 0.813010200003 Y -72 0.845397531632 H -73 0.872340936946 D -74 0.85037776526 F -75 0.808671881045 I -76 0.740627947384 L -77 0.703342024481 E -78 0.686670624527 D -79 0.711081926391 A -80 0.697848604726 A -81 0.669863026089 S -82 0.61350178427 P -87 0.868089704126 K -88 0.859549432595 E -89 0.834133419851 K -90 0.768057736073 K -93 0.73441459132 G -94 0.804133394983 E -95 0.859783317312 T -96 0.902222407725 F -97 0.91476575859 F -100 0.930545555409 S -101 0.916586326732 C -102 0.886534865988 S -103 0.875340795435 S -104 0.875171580509 D -105 0.890493589722 E -106 0.88246745966 C -107 0.880900110498 N -108 0.864009609366 D -109 0.842681504783 N -110 0.77008128555 I -111 0.706983676429 I -112 0.670354310245 F -113 0.667774049575 S -117 0.295123163016 N -118 0.257534239737 T -119 0.202276716408 S -120 0.134848397559 N -121 0.0821570164085 P -122 0.0617421670182 D - -pH -5.50 diff --git a/train_model/shifts/4786.tab b/train_model/shifts/4786.tab deleted file mode 100644 index 2fb60b0..0000000 --- a/train_model/shifts/4786.tab +++ /dev/null @@ -1,763 +0,0 @@ - -DATA SEQUENCE MAKLTSAVPV LTARDVAGAV EFWTDRLGFS RDFVEDDFAG VVRDDVTLFI -DATA SEQUENCE SAVQDQVVPD NTLAWVWVRG LDELYAEWSE VVSTNFRDAS GPAMTEIGEQ -DATA SEQUENCE PWGREFALRD PAGNCVHFVA EEQD - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M HA 4.500 - 1 M C 175.500 - 1 M CA 54.833 - 1 M CB 33.833 - 2 A HA 4.900 - 2 A HN 8.260 - 2 A C 177.300 - 2 A CA 51.533 - 2 A CB 21.033 - 2 A N 125.572 - 3 K HA 4.800 - 3 K HN 8.720 - 3 K CA 54.833 - 3 K CB 36.533 - 3 K N 121.772 - 4 L HA 5.000 - 4 L C 177.400 - 4 L CA 56.233 - 4 L CB 40.533 - 5 T HA 4.600 - 5 T HN 9.000 - 5 T C 175.700 - 5 T CA 63.433 - 5 T CB 69.033 - 5 T N 116.372 - 6 S HA 4.700 - 6 S HN 7.610 - 6 S C 172.000 - 6 S CA 58.733 - 6 S CB 64.433 - 6 S N 115.272 - 7 A HA 5.800 - 7 A HN 8.650 - 7 A C 175.800 - 7 A CA 51.033 - 7 A CB 23.933 - 7 A N 124.172 - 8 V HA 4.500 - 8 V HN 9.610 - 8 V CA 59.733 - 8 V CB 35.933 - 8 V N 122.772 - 9 P HA 4.800 - 9 P C 174.500 - 9 P CA 61.433 - 9 P CB 33.333 - 10 V HA 4.500 - 10 V HN 8.900 - 10 V C 176.300 - 10 V CA 60.333 - 10 V CB 31.333 - 10 V N 123.172 - 11 L HA 4.300 - 11 L HN 8.860 - 11 L C 176.500 - 11 L CA 54.033 - 11 L CB 40.833 - 11 L N 127.372 - 12 T HA 5.500 - 12 T HN 9.060 - 12 T C 175.600 - 12 T CA 59.633 - 12 T CB 72.233 - 12 T N 109.372 - 13 A HA 4.400 - 13 A HN 8.220 - 13 A C 176.600 - 13 A CA 52.133 - 13 A CB 22.233 - 13 A N 117.972 - 14 R HA 4.800 - 14 R HN 8.040 - 14 R C 177.400 - 14 R CA 57.933 - 14 R CB 29.633 - 14 R N 120.972 - 15 D HA 4.900 - 15 D HN 8.020 - 15 D C 176.400 - 15 D CA 51.633 - 15 D CB 40.533 - 15 D N 119.772 - 16 V HA 3.100 - 16 V HN 8.770 - 16 V C 177.100 - 16 V CA 67.033 - 16 V CB 31.633 - 16 V N 128.272 - 17 A HA 3.800 - 17 A HN 8.130 - 17 A C 181.300 - 17 A CA 55.733 - 17 A CB 17.733 - 17 A N 123.772 - 18 G HA2 3.900 - 18 G HN 8.360 - 18 G HA3 3.700 - 18 G C 176.900 - 18 G CA 46.933 - 18 G N 107.472 - 19 A HA 4.200 - 19 A HN 7.570 - 19 A C 179.500 - 19 A CA 55.533 - 19 A CB 17.733 - 19 A N 127.272 - 20 V HA 3.200 - 20 V HN 8.690 - 20 V C 179.400 - 20 V CA 67.133 - 20 V CB 31.233 - 20 V N 120.072 - 21 E HA 3.800 - 21 E HN 8.150 - 21 E C 177.000 - 21 E CA 59.733 - 21 E CB 29.233 - 21 E N 122.372 - 22 F HA 4.100 - 22 F HN 7.440 - 22 F C 176.900 - 22 F CA 61.533 - 22 F CB 39.133 - 22 F N 119.072 - 23 W HA 3.300 - 23 W HN 8.240 - 23 W C 176.400 - 23 W CA 62.033 - 23 W CB 28.433 - 23 W N 120.072 - 24 T HA 5.000 - 24 T HN 7.950 - 24 T C 176.000 - 24 T CA 60.833 - 24 T CB 68.933 - 24 T N 107.472 - 25 D HA 4.400 - 25 D HN 8.480 - 25 D C 177.700 - 25 D CA 57.033 - 25 D CB 40.533 - 25 D N 125.072 - 26 R HA 4.400 - 26 R HN 7.300 - 26 R C 177.400 - 26 R CA 56.933 - 26 R CB 28.933 - 26 R N 115.272 - 27 L HA 3.900 - 27 L HN 6.530 - 27 L C 178.900 - 27 L CA 55.133 - 27 L CB 39.133 - 27 L N 113.472 - 28 G HA2 4.200 - 28 G HN 7.520 - 28 G HA3 4.000 - 28 G C 176.900 - 28 G CA 46.933 - 28 G N 106.672 - 29 F HA 4.600 - 29 F HN 8.930 - 29 F C 175.300 - 29 F CA 58.033 - 29 F CB 38.433 - 29 F N 122.172 - 30 S HA 4.800 - 30 S HN 9.890 - 30 S C 175.200 - 30 S CA 57.433 - 30 S CB 64.433 - 30 S N 116.372 - 31 R HA 4.000 - 31 R HN 8.900 - 31 R C 175.000 - 31 R CA 57.033 - 31 R CB 30.233 - 31 R N 124.472 - 32 D HA 3.900 - 32 D HN 8.640 - 32 D C 176.200 - 32 D CA 56.133 - 32 D CB 42.933 - 32 D N 130.872 - 33 F HA 4.700 - 33 F HN 7.180 - 33 F C 172.900 - 33 F CA 56.633 - 33 F CB 40.033 - 33 F N 111.972 - 34 V HA 4.200 - 34 V HN 8.580 - 34 V C 174.400 - 34 V CA 63.033 - 34 V CB 35.233 - 34 V N 120.772 - 35 E HA 4.900 - 35 E HN 8.840 - 35 E C 176.200 - 35 E CA 54.233 - 35 E CB 31.633 - 35 E N 128.772 - 36 D HA 4.300 - 36 D HN 8.690 - 36 D C 177.100 - 36 D CA 57.633 - 36 D CB 40.333 - 36 D N 120.072 - 37 D HA 4.700 - 37 D HN 8.310 - 37 D C 174.900 - 37 D CA 52.833 - 37 D CB 41.333 - 37 D N 114.572 - 38 F HA 5.200 - 38 F HN 7.310 - 38 F C 172.700 - 38 F CA 57.633 - 38 F CB 43.433 - 38 F N 123.372 - 39 A HA 4.100 - 39 A HN 8.150 - 39 A C 173.600 - 39 A CA 50.433 - 39 A CB 24.933 - 39 A N 127.772 - 40 G HA2 4.900 - 40 G HN 7.250 - 40 G HA3 2.800 - 40 G C 172.600 - 40 G CA 45.233 - 40 G N 104.772 - 41 V HA 5.300 - 41 V HN 9.060 - 41 V C 174.000 - 41 V CA 58.433 - 41 V CB 34.633 - 41 V N 118.172 - 42 V HA 5.500 - 42 V HN 8.980 - 42 V C 175.100 - 42 V CA 59.733 - 42 V CB 36.133 - 42 V N 120.572 - 43 R HA 4.200 - 43 R HN 8.740 - 43 R C 174.000 - 43 R CA 57.033 - 43 R CB 30.033 - 43 R N 128.272 - 44 D HA 4.100 - 44 D HN 9.010 - 44 D C 175.700 - 44 D CA 56.033 - 44 D CB 41.133 - 44 D N 125.972 - 45 D HA 4.900 - 45 D HN 7.570 - 45 D C 175.400 - 45 D CA 54.933 - 45 D CB 41.333 - 45 D N 122.672 - 46 V HA 4.200 - 46 V HN 8.290 - 46 V C 173.200 - 46 V CA 63.133 - 46 V CB 33.933 - 46 V N 123.472 - 47 T HA 5.000 - 47 T HN 7.830 - 47 T C 173.000 - 47 T CA 61.233 - 47 T CB 70.033 - 47 T N 125.872 - 48 L HA 4.500 - 48 L HN 8.810 - 48 L C 175.600 - 48 L CA 53.533 - 48 L CB 43.433 - 48 L N 124.372 - 49 F HA 5.600 - 49 F HN 8.210 - 49 F C 174.900 - 49 F CA 51.133 - 49 F CB 39.533 - 49 F N 122.372 - 50 I HA 4.300 - 50 I HN 8.020 - 50 I C 173.600 - 50 I CA 59.933 - 50 I CB 41.333 - 50 I N 119.772 - 51 S HA 4.800 - 51 S HN 8.790 - 51 S C 173.500 - 51 S CA 55.333 - 51 S CB 66.433 - 51 S N 120.472 - 52 A HA 5.200 - 52 A HN 7.600 - 52 A C 178.800 - 52 A CA 51.733 - 52 A CB 20.033 - 52 A N 126.872 - 53 V HA 4.700 - 53 V HN 7.810 - 53 V C 175.400 - 53 V CA 59.033 - 53 V CB 35.933 - 53 V N 113.772 - 54 Q HA 4.600 - 54 Q HN 8.350 - 54 Q C 175.700 - 54 Q CA 56.133 - 54 Q CB 29.933 - 54 Q N 117.872 - 55 D HA 4.900 - 55 D HN 7.160 - 55 D C 176.000 - 55 D CA 53.333 - 55 D CB 43.833 - 55 D N 119.672 - 56 Q HA 3.600 - 56 Q HN 8.820 - 56 Q C 174.100 - 56 Q CA 56.533 - 56 Q CB 28.333 - 56 Q N 128.572 - 57 V HA 3.900 - 57 V HN 8.290 - 57 V C 176.100 - 57 V CA 64.533 - 57 V CB 31.333 - 57 V N 117.872 - 58 V HA 4.000 - 58 V HN 7.590 - 58 V CA 68.133 - 58 V CB 28.833 - 58 V N 117.472 - 59 P HA 4.200 - 59 P C 174.700 - 59 P CA 66.333 - 59 P CB 27.033 - 60 D HA 4.500 - 60 D HN 7.010 - 60 D C 176.100 - 60 D CA 55.433 - 60 D CB 40.533 - 60 D N 112.772 - 61 N HA 5.500 - 61 N HN 8.070 - 61 N C 173.800 - 61 N CA 53.433 - 61 N CB 43.933 - 61 N N 117.672 - 62 T HA 4.500 - 62 T HN 8.090 - 62 T C 172.600 - 62 T CA 64.833 - 62 T CB 69.333 - 62 T N 120.872 - 63 L HA 5.900 - 63 L HN 8.490 - 63 L C 175.700 - 63 L CA 52.533 - 63 L CB 48.933 - 63 L N 127.072 - 64 A HA 4.700 - 64 A HN 7.590 - 64 A C 174.500 - 64 A CA 52.533 - 64 A CB 22.433 - 64 A N 115.172 - 65 W HA 5.300 - 65 W HN 8.310 - 65 W C 174.900 - 65 W CA 57.833 - 65 W CB 35.333 - 65 W N 125.172 - 66 V HA 4.900 - 66 V HN 9.050 - 66 V C 174.200 - 66 V CA 61.033 - 66 V CB 35.833 - 66 V N 123.572 - 67 W HA 5.500 - 67 W HN 9.310 - 67 W C 176.900 - 67 W CA 58.433 - 67 W CB 32.533 - 67 W N 130.872 - 68 V HA 5.100 - 68 V HN 9.140 - 68 V C 176.300 - 68 V CA 60.433 - 68 V CB 36.633 - 68 V N 118.972 - 69 R HA 4.900 - 69 R HN 9.520 - 69 R C 175.800 - 69 R CA 55.533 - 69 R CB 30.633 - 69 R N 130.272 - 70 G HA2 4.300 - 70 G HN 8.950 - 70 G HA3 4.000 - 70 G C 175.200 - 70 G CA 47.033 - 70 G N 117.872 - 71 L HA 3.700 - 71 L HN 8.430 - 71 L C 178.400 - 71 L CA 58.733 - 71 L CB 43.533 - 71 L N 124.072 - 72 D HA 4.100 - 72 D HN 8.340 - 72 D CA 57.633 - 72 D CB 40.133 - 72 D N 115.372 - 73 E HA 4.000 - 73 E HN 7.850 - 73 E C 179.300 - 73 E CA 59.333 - 73 E CB 29.233 - 73 E N 121.772 - 74 L HA 3.700 - 74 L HN 7.630 - 74 L C 177.200 - 74 L CA 56.933 - 74 L CB 42.533 - 74 L N 125.172 - 75 Y HA 3.200 - 75 Y HN 8.280 - 75 Y C 178.500 - 75 Y CA 61.833 - 75 Y CB 38.933 - 75 Y N 119.272 - 76 A HA 3.900 - 76 A HN 7.970 - 76 A C 180.000 - 76 A CA 55.033 - 76 A CB 17.833 - 76 A N 122.072 - 77 E HA 4.000 - 77 E HN 7.420 - 77 E C 179.800 - 77 E CA 58.933 - 77 E CB 29.833 - 77 E N 120.472 - 78 W HA 4.700 - 78 W HN 8.100 - 78 W C 178.500 - 78 W CA 56.633 - 78 W CB 28.533 - 78 W N 120.272 - 79 S HA 4.100 - 79 S HN 8.560 - 79 S C 175.000 - 79 S CA 61.333 - 79 S CB 62.133 - 79 S N 117.972 - 80 E HA 4.300 - 80 E HN 6.930 - 80 E C 177.700 - 80 E CA 57.633 - 80 E CB 30.733 - 80 E N 118.472 - 81 V HA 4.500 - 81 V HN 7.460 - 81 V C 174.900 - 81 V CA 61.333 - 81 V CB 34.233 - 81 V N 110.372 - 82 V HA 4.200 - 82 V HN 8.010 - 82 V C 174.000 - 82 V CA 60.833 - 82 V CB 33.933 - 82 V N 123.972 - 93 A HA 5.000 - 93 A HN 8.630 - 93 A C 174.500 - 93 A CA 52.133 - 93 A CB 23.933 - 93 A N 122.672 - 94 M HA 6.000 - 94 M HN 8.820 - 94 M C 175.500 - 94 M CA 54.033 - 94 M CB 37.733 - 94 M N 117.572 - 95 T HA 4.500 - 95 T HN 8.700 - 95 T C 175.600 - 95 T CA 60.833 - 95 T CB 72.033 - 95 T N 110.672 - 96 E HA 4.500 - 96 E HN 8.080 - 96 E C 178.300 - 96 E CA 56.433 - 96 E CB 30.633 - 96 E N 116.572 - 97 I HA 4.200 - 97 I HN 8.180 - 97 I CA 62.533 - 97 I CB 37.633 - 97 I N 123.872 - 98 G HA2 4.500 - 98 G HN 8.930 - 98 G HA3 3.700 - 98 G C 172.200 - 98 G CA 43.833 - 98 G N 117.872 - 99 E HA 4.100 - 99 E HN 8.280 - 99 E C 175.400 - 99 E CA 56.633 - 99 E CB 29.733 - 99 E N 121.872 - 100 Q HA 4.500 - 100 Q HN 7.590 - 100 Q CA 52.333 - 100 Q CB 25.233 - 100 Q N 125.172 - 101 P HA 4.000 - 101 P C 176.400 - 101 P CA 65.133 - 101 P CB 31.233 - 102 W HA 4.500 - 102 W HN 5.790 - 102 W C 174.700 - 102 W CA 56.433 - 102 W CB 27.633 - 102 W N 109.172 - 103 G HA2 4.500 - 103 G HN 6.990 - 103 G HA3 3.700 - 103 G C 171.600 - 103 G CA 44.333 - 103 G N 112.572 - 104 R HA 4.700 - 104 R HN 8.380 - 104 R C 175.200 - 104 R CA 56.033 - 104 R CB 31.233 - 104 R N 121.672 - 105 E HA 6.000 - 105 E HN 8.550 - 105 E C 176.100 - 105 E CA 54.733 - 105 E CB 35.633 - 105 E N 120.672 - 106 F HA 4.700 - 106 F HN 8.770 - 106 F C 171.200 - 106 F CA 56.233 - 106 F CB 42.333 - 106 F N 119.672 - 107 A HA 5.100 - 107 A HN 8.590 - 107 A C 174.500 - 107 A CA 49.933 - 107 A CB 21.433 - 107 A N 124.272 - 108 L HA 5.300 - 108 L HN 9.120 - 108 L CA 54.533 - 108 L CB 47.333 - 108 L N 125.272 - 109 R HA 5.900 - 109 R HN 9.520 - 109 R C 175.200 - 109 R CA 53.433 - 109 R CB 32.633 - 109 R N 130.272 - 110 D HA 3.800 - 110 D HN 8.500 - 110 D CA 52.333 - 110 D CB 40.333 - 110 D N 129.172 - 111 P HA 3.800 - 111 P C 177.100 - 111 P CA 65.133 - 111 P CB 30.933 - 112 A HA 4.300 - 112 A HN 7.810 - 112 A C 177.300 - 112 A CA 52.533 - 112 A CB 19.333 - 112 A N 119.272 - 113 G HA2 4.400 - 113 G HN 7.830 - 113 G HA3 3.300 - 113 G C 172.600 - 113 G CA 44.633 - 113 G N 107.472 - 114 N HA 4.500 - 114 N HN 7.810 - 114 N C 174.800 - 114 N CA 54.533 - 114 N CB 41.533 - 114 N N 119.472 - 115 C HA 5.600 - 115 C HN 8.440 - 115 C C 173.300 - 115 C CA 55.933 - 115 C CB 27.533 - 115 C N 121.872 - 116 V HA 4.600 - 116 V HN 9.410 - 116 V C 175.000 - 116 V CA 60.433 - 116 V CB 33.133 - 116 V N 129.472 - 117 H HA 4.400 - 117 H HN 8.610 - 117 H C 172.000 - 117 H CA 53.933 - 117 H CB 28.033 - 117 H N 127.172 - 118 F HA 4.600 - 118 F HN 8.910 - 118 F C 173.200 - 118 F CA 56.533 - 118 F CB 39.833 - 118 F N 124.372 - 119 V HA 4.900 - 119 V HN 8.960 - 119 V C 175.300 - 119 V CA 58.533 - 119 V CB 34.633 - 119 V N 123.272 - 120 A HA 4.900 - 120 A HN 8.810 - 120 A C 178.600 - 120 A CA 52.533 - 120 A CB 19.733 - 120 A N 129.072 - -S2 -1 0.730592877757 M -2 0.755216217716 A -3 0.791059710641 K -4 0.803921790953 L -5 0.821710972773 T -6 0.846529159101 S -7 0.884829821395 A -8 0.886086834793 V -9 0.870156515339 P -10 0.855312848847 V -11 0.849750004334 L -12 0.859135101466 T -13 0.836615626754 A -14 0.84338838764 R -15 0.853900912585 D -16 0.892620468441 V -17 0.892688313935 A -18 0.888806433366 G -19 0.889279945987 A -20 0.9018440641 V -21 0.908651538581 E -22 0.910440110568 F -23 0.911048115425 W -24 0.898174918917 T -25 0.884700616783 D -26 0.864169081476 R -27 0.849421007699 L -28 0.824861429911 G -29 0.781289243213 F -30 0.792285234722 S -31 0.819421976883 R -32 0.879922659147 D -33 0.872870137912 F -34 0.86468114003 V -35 0.849145596133 E -36 0.851888249993 D -37 0.848085506423 D -38 0.867731712827 F -39 0.888638608178 A -40 0.915403321724 G -41 0.920618826189 V -42 0.913218070141 V -43 0.884019905167 R -44 0.862258989028 D -45 0.842633073944 D -46 0.841440635396 V -47 0.857080922493 T -48 0.87566364002 L -49 0.897580232108 F -50 0.884307856939 I -51 0.881092760414 S -52 0.864789914081 A -53 0.852274908486 V -54 0.825140644353 Q -55 0.81501894618 D -56 0.834925748241 Q -57 0.867546469061 V -58 0.899934110156 V -59 0.899296794282 P -60 0.892958419608 D -61 0.891708304998 N -62 0.901217226686 T -63 0.91306939631 L -64 0.907712714179 A -65 0.902023432149 W -66 0.90165218319 V -67 0.905206062223 W -68 0.897359474849 V -69 0.881654101642 R -70 0.877430966183 G -71 0.887807004021 L -72 0.897986889836 D -73 0.901836142061 E -74 0.898065298972 L -75 0.904378809491 Y -76 0.891087283584 A -77 0.870893463879 E -78 0.831871129409 W -79 0.823905925536 S -80 0.823870666318 E -81 0.834874000232 V -82 0.819284105237 V -93 0.902006087543 A -94 0.885312033166 M -95 0.823338277951 T -96 0.800949857671 E -97 0.780556172125 I -98 0.802940425202 G -99 0.797043814444 E -100 0.823130745694 Q -101 0.849922891566 P -102 0.876607339633 W -103 0.874341892898 G -104 0.87256315702 R -105 0.886792213774 E -106 0.903701623368 F -107 0.921043046815 A -108 0.925294001559 L -109 0.925324230693 R -110 0.893266519158 D -111 0.852346859594 P -112 0.809547557121 A -113 0.812061763516 G -114 0.834373536981 N -115 0.870711582452 C -116 0.869698571745 V -117 0.8642288205 H -118 0.854386143235 F -119 0.863225702603 V -120 0.86444966075 A - -pH -6.50 diff --git a/train_model/shifts/4794.tab b/train_model/shifts/4794.tab deleted file mode 100644 index 251b640..0000000 --- a/train_model/shifts/4794.tab +++ /dev/null @@ -1,650 +0,0 @@ -REMARK 8 V N 126.510 34.760 18.221 -REMARK 8 V HN 8.280 34.760 18.221 -REMARK 8 V CA 62.130 34.760 18.221 -REMARK 8 V HA 4.050 34.760 18.221 -REMARK 8 V CB 32.470 34.760 18.221 -REMARK 9 V N 127.310 29.620 18.221 -REMARK 9 V HN 8.210 29.620 18.221 -REMARK 9 V CA 61.770 29.620 18.221 -REMARK 9 V HA 3.960 29.620 18.221 -REMARK 9 V CB 33.370 29.620 18.221 -REMARK 86 E N 119.600 29.880 18.221 -REMARK 86 E HN 7.440 29.880 18.221 -REMARK 86 E CA 57.950 29.880 18.221 -REMARK 86 E CB 29.720 29.880 18.221 -REMARK 87 G N 118.290 30.143 18.221 -REMARK 87 G HN 9.870 30.143 18.221 -REMARK 87 G CA 45.390 30.143 18.221 -REMARK 87 G HA2 3.880 30.143 18.221 -REMARK 87 G HA3 3.880 30.143 18.221 -REMARK 111 A N 126.860 34.167 18.221 -REMARK 111 A HN 8.410 34.167 18.221 -REMARK 111 A CA 52.450 34.167 18.221 -REMARK 111 A HA 4.360 34.167 18.221 -REMARK 111 A CB 19.370 34.167 18.221 - -DATA SEQUENCE HVVPNEVVVQ RLFQVKGRRV VRATEVPVSW ESFNNGDcFI LDLGNNIHQW -DATA SEQUENCE cGSNSNRYER LKATQVSKGI RDNERSGRAR VHVSEEGTEP EAMLQVLGPK -DATA SEQUENCE PALPAGTEDT AKEDAA -DATA SEQUENCE PALPAGTEDT AKEDAA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 H CA 54.570 - 1 H CB 31.600 - 2 V N 119.200 - 2 V HN 7.900 - 2 V CA 60.330 - 2 V HA 4.080 - 2 V CB 30.190 - 3 V N 125.880 - 3 V HN 8.320 - 3 V CA 59.770 - 3 V HA 4.370 - 3 V CB 32.340 - 4 P CA 63.050 - 4 P CB 32.000 - 5 N N 118.680 - 5 N HN 8.440 - 5 N CA 53.300 - 5 N HA 4.590 - 5 N CB 38.620 - 6 E N 121.200 - 6 E HN 8.270 - 6 E CA 56.230 - 6 E HA 4.260 - 6 E CB 30.310 - 7 V N 122.660 - 7 V HN 8.200 - 7 V CA 62.210 - 7 V HA 4.040 - 7 V CB 32.260 - 10 Q N 123.990 - 10 Q HN 8.240 - 10 Q CA 55.640 - 10 Q HA 4.900 - 10 Q CB 30.320 - 11 R N 121.250 - 11 R HN 8.610 - 11 R CA 54.210 - 11 R HA 4.650 - 11 R CB 34.650 - 12 L N 124.070 - 12 L HN 8.810 - 12 L CA 52.780 - 12 L HA 5.550 - 12 L CB 46.420 - 13 F N 121.490 - 13 F HN 9.140 - 13 F CA 55.650 - 13 F HA 5.310 - 13 F CB 41.600 - 14 Q N 124.390 - 14 Q HN 9.550 - 14 Q CA 54.620 - 14 Q HA 4.010 - 14 Q CB 29.890 - 15 V N 129.540 - 15 V HN 8.870 - 15 V CA 61.500 - 15 V HA 4.660 - 15 V CB 31.870 - 16 K N 125.980 - 16 K HN 8.070 - 16 K CA 54.220 - 16 K HA 5.350 - 16 K CB 38.700 - 17 G N 119.810 - 17 G HN 10.620 - 17 G CA 44.780 - 17 G HA2 3.830 - 17 G HA3 3.830 - 18 R N 120.130 - 18 R HN 8.150 - 18 R CA 57.250 - 18 R HA 4.250 - 18 R CB 30.950 - 21 V N 127.820 - 21 V HN 8.470 - 21 V CA 61.260 - 21 V HA 4.170 - 21 V CB 31.930 - 22 R N 125.850 - 22 R HN 8.130 - 22 R CA 54.130 - 22 R HA 4.590 - 22 R CB 33.310 - 23 A N 125.200 - 23 A HN 8.680 - 23 A CA 49.720 - 23 A HA 5.640 - 23 A CB 20.510 - 24 T N 117.830 - 24 T HN 9.020 - 24 T CA 60.300 - 24 T HA 3.990 - 24 T CB 71.440 - 25 E N 127.730 - 25 E HN 9.080 - 25 E CA 57.180 - 25 E HA 4.530 - 25 E CB 28.500 - 26 V N 120.380 - 26 V HN 8.680 - 26 V CA 58.510 - 26 V HA 5.260 - 26 V CB 33.060 - 27 P CA 62.810 - 27 P CB 29.240 - 28 V N 123.530 - 28 V HN 8.770 - 28 V CA 62.730 - 28 V HA 3.450 - 28 V CB 29.240 - 29 S N 121.330 - 29 S HN 7.270 - 29 S CA 56.240 - 29 S HA 4.520 - 29 S CB 63.450 - 30 W N 128.650 - 30 W HN 9.780 - 30 W CA 60.280 - 30 W CB 30.450 - 31 E N 117.850 - 31 E HN 8.820 - 31 E CA 58.570 - 31 E HA 4.080 - 31 E CB 29.270 - 32 S N 112.960 - 32 S HN 7.580 - 32 S CA 58.570 - 32 S HA 4.380 - 32 S CB 63.910 - 33 F N 119.200 - 33 F HN 7.760 - 33 F CA 58.680 - 33 F HA 3.250 - 33 F CB 41.830 - 34 N N 111.890 - 34 N HN 7.240 - 34 N CA 53.400 - 34 N CB 41.960 - 35 N N 114.600 - 35 N HN 8.830 - 35 N CA 53.710 - 35 N HA 5.130 - 35 N CB 39.070 - 36 G N 107.570 - 36 G HN 9.700 - 36 G CA 45.020 - 36 G HA2 4.260 - 36 G HA3 3.770 - 37 D N 123.990 - 37 D HN 7.170 - 37 D CA 53.090 - 37 D HA 5.500 - 37 D CB 44.390 - 38 c N 114.020 - 38 c HN 7.660 - 38 c CA 57.640 - 38 c HA 6.040 - 38 c CB 49.340 - 39 F N 119.750 - 39 F HN 10.510 - 39 F CA 57.040 - 39 F HA 5.470 - 39 F CB 44.350 - 40 I N 120.360 - 40 I HN 9.210 - 40 I CA 58.460 - 40 I HA 5.220 - 40 I CB 40.190 - 41 L N 130.910 - 41 L HN 9.840 - 41 L CA 53.210 - 41 L HA 5.170 - 41 L CB 43.020 - 42 D N 129.850 - 42 D HN 9.610 - 42 D CA 53.580 - 42 D CB 42.520 - 43 L N 122.630 - 43 L HN 8.170 - 43 L CA 52.690 - 43 L HA 5.200 - 43 L CB 41.640 - 44 G N 111.420 - 44 G HN 8.620 - 44 G CA 45.950 - 44 G HA2 4.470 - 44 G HA3 3.280 - 45 N CA 53.700 - 45 N CB 37.800 - 46 N N 116.540 - 46 N HN 7.080 - 46 N CA 52.650 - 46 N HA 5.520 - 46 N CB 44.700 - 47 I N 123.330 - 47 I HN 9.120 - 47 I CA 60.110 - 47 I HA 4.680 - 47 I CB 41.180 - 48 H N 128.040 - 48 H HN 9.640 - 48 H CA 56.000 - 48 H HA 5.110 - 48 H CB 32.660 - 49 Q N 127.620 - 49 Q HN 9.200 - 49 Q CA 54.540 - 49 Q HA 4.920 - 49 Q CB 30.430 - 50 W N 130.920 - 50 W HN 9.510 - 50 W CA 56.230 - 50 W HA 5.550 - 50 W CB 34.310 - 51 c N 122.920 - 51 c HN 7.330 - 51 c CA 56.300 - 51 c HA 5.410 - 51 c CB 45.250 - 52 G N 122.920 - 52 G HN 7.330 - 52 G CA 45.240 - 52 G HA2 3.630 - 52 G HA3 3.630 - 53 S N 122.010 - 53 S HN 9.860 - 53 S CA 61.380 - 53 S HA 5.640 - 53 S CB 62.220 - 54 N N 116.710 - 54 N HN 8.720 - 54 N CA 52.290 - 54 N HA 5.250 - 54 N CB 39.200 - 55 S N 118.230 - 55 S HN 7.620 - 55 S CA 58.870 - 55 S CB 63.960 - 56 N N 121.730 - 56 N HN 8.860 - 56 N CA 51.710 - 56 N HA 5.100 - 56 N CB 40.700 - 57 R N 116.680 - 57 R HN 8.770 - 57 R CA 59.000 - 57 R HA 5.130 - 57 R CB 29.370 - 58 Y N 121.460 - 58 Y HN 8.060 - 58 Y CA 60.420 - 58 Y HA 4.140 - 58 Y CB 36.660 - 59 E N 123.820 - 59 E HN 8.480 - 59 E CA 59.300 - 59 E HA 3.680 - 59 E CB 28.550 - 60 R N 118.800 - 60 R HN 7.960 - 60 R CA 59.690 - 60 R HA 4.170 - 60 R CB 29.770 - 61 L N 119.820 - 61 L HN 7.690 - 61 L CA 57.650 - 61 L HA 4.100 - 61 L CB 42.030 - 62 K N 120.130 - 62 K HN 8.080 - 62 K CA 56.930 - 62 K HA 4.190 - 62 K CB 30.910 - 63 A N 121.310 - 63 A HN 8.910 - 63 A CA 55.650 - 63 A HA 3.750 - 63 A CB 16.790 - 64 T N 114.680 - 64 T HN 7.450 - 64 T CA 65.410 - 64 T HA 4.310 - 64 T CB 69.040 - 65 Q N 120.800 - 65 Q HN 7.530 - 65 Q CA 58.750 - 65 Q HA 3.950 - 65 Q CB 28.180 - 66 V N 121.830 - 66 V HN 8.890 - 66 V CA 65.490 - 66 V HA 3.610 - 66 V CB 31.190 - 67 S N 118.010 - 67 S HN 8.550 - 67 S CA 63.130 - 67 S HA 3.750 - 68 K N 120.800 - 68 K HN 7.840 - 68 K CA 59.840 - 68 K HA 3.650 - 68 K CB 32.200 - 69 G N 106.980 - 69 G HN 7.990 - 69 G CA 46.840 - 69 G HA2 3.810 - 69 G HA3 4.280 - 70 I N 122.530 - 70 I HN 7.980 - 70 I CA 65.630 - 70 I HA 3.530 - 70 I CB 38.490 - 71 R N 118.380 - 71 R HN 7.640 - 71 R CA 59.940 - 71 R CB 29.810 - 72 D N 116.510 - 72 D HN 8.980 - 72 D CA 57.050 - 72 D HA 4.320 - 72 D CB 40.170 - 73 N N 116.200 - 73 N HN 8.560 - 73 N CA 54.260 - 73 N HA 4.860 - 73 N CB 38.460 - 74 E N 117.080 - 74 E HN 7.810 - 74 E CA 57.600 - 74 E HA 4.550 - 74 E CB 30.190 - 75 R N 114.550 - 75 R HN 7.140 - 75 R CA 52.710 - 75 R HA 4.870 - 76 S N 114.240 - 76 S HN 8.070 - 76 S CA 59.080 - 76 S HA 4.300 - 77 G N 105.820 - 77 G HN 8.920 - 77 G CA 45.240 - 77 G HA2 4.330 - 77 G HA3 3.650 - 78 R N 121.060 - 78 R HN 7.950 - 78 R CA 55.660 - 78 R HA 4.360 - 78 R CB 29.300 - 79 A N 119.070 - 79 A HN 6.910 - 79 A CA 51.230 - 79 A HA 4.580 - 79 A CB 21.330 - 80 R N 119.660 - 80 R HN 7.710 - 80 R CA 54.540 - 80 R HA 4.400 - 80 R CB 32.300 - 81 V N 124.250 - 81 V HN 8.410 - 81 V CA 60.970 - 81 V HA 4.630 - 81 V CB 32.270 - 82 H N 129.450 - 82 H HN 9.210 - 82 H CA 54.010 - 82 H HA 4.780 - 82 H CB 32.450 - 83 V N 129.210 - 83 V HN 9.190 - 83 V CA 62.300 - 83 V HA 4.990 - 84 S N 123.360 - 84 S HN 9.660 - 84 S CA 57.650 - 84 S CB 66.420 - 85 E N 117.080 - 85 E HN 7.790 - 85 E CA 53.310 - 85 E HA 4.150 - 85 E CB 32.620 - 88 T N 113.600 - 88 T HN 8.580 - 88 T CA 59.190 - 88 T CB 68.270 - 89 E N 123.010 - 89 E HN 8.950 - 89 E CA 57.260 - 89 E HA 4.430 - 89 E CB 27.930 - 90 P CA 61.550 - 90 P CB 32.490 - 91 E N 123.510 - 91 E HN 8.910 - 91 E CA 59.610 - 91 E CB 29.070 - 92 A N 118.120 - 92 A HN 8.620 - 92 A CA 54.730 - 92 A CB 19.600 - 93 M N 112.900 - 93 M HN 6.890 - 93 M CA 59.040 - 93 M HA 3.380 - 93 M CB 33.260 - 94 L N 118.800 - 94 L HN 7.120 - 94 L CA 56.650 - 94 L HA 4.070 - 94 L CB 40.170 - 95 Q N 119.470 - 95 Q HN 8.400 - 95 Q CA 58.290 - 95 Q HA 3.880 - 95 Q CB 28.190 - 96 V N 116.410 - 96 V HN 6.780 - 96 V CA 64.580 - 96 V HA 3.770 - 96 V CB 32.730 - 97 L N 116.410 - 97 L HN 7.600 - 97 L CA 55.160 - 97 L HA 3.880 - 97 L CB 40.950 - 98 G N 108.970 - 98 G HN 7.830 - 98 G CA 43.960 - 98 G HA2 4.450 - 98 G HA3 3.850 - 99 P CA 62.890 - 99 P CB 31.490 - 100 K N 126.250 - 100 K HN 8.150 - 100 K CA 53.750 - 100 K CB 33.620 - 101 P CA 61.440 - 101 P CB 32.240 - 102 A N 120.400 - 102 A HN 7.940 - 102 A CA 52.340 - 102 A HA 4.090 - 102 A CB 17.470 - 103 L N 124.920 - 103 L HN 8.260 - 103 L CA 52.080 - 103 L HA 4.550 - 103 L CB 42.460 - 104 P CA 61.720 - 104 P CB 32.570 - 105 A N 121.860 - 105 A HN 8.440 - 105 A CA 52.810 - 105 A HA 4.320 - 105 A CB 19.170 - 106 G N 104.980 - 106 G HN 8.190 - 106 G CA 44.480 - 106 G HA2 3.810 - 106 G HA3 4.030 - 107 T N 112.030 - 107 T HN 8.230 - 107 T CA 60.360 - 107 T HA 4.420 - 107 T CB 70.760 - 108 E N 122.220 - 108 E HN 8.680 - 108 E CA 56.850 - 108 E HA 4.150 - 108 E CB 29.770 - 109 D CA 54.700 - 109 D CB 41.050 - 110 T N 114.080 - 110 T HN 8.050 - 110 T CA 61.670 - 110 T CB 69.650 - 112 K N 120.890 - 112 K HN 8.320 - 112 K CA 56.500 - 112 K HA 4.210 - 112 K CB 32.550 - 113 E N 121.210 - 113 E HN 8.500 - 113 E CA 56.640 - 113 E HA 4.210 - 113 E CB 29.900 - 114 D N 120.930 - 114 D HN 8.220 - 114 D CA 54.230 - 114 D HA 4.520 - 114 D CB 41.070 - 115 A N 124.250 - 115 A HN 7.990 - 115 A CA 52.080 - 115 A HA 4.260 - 115 A CB 19.260 - 116 A N 129.170 - 116 A HN 7.840 - 116 A CA 53.700 - 116 A HA 4.060 - 116 A CB 19.760 - -S2 -1 0.185837111892 H -2 0.188855442639 V -3 0.213374993144 V -4 0.266550674844 P -5 0.306689078346 N -6 0.371598320426 E -7 0.435219238479 V -10 0.797176084282 Q -11 0.865573726656 R -12 0.903180001814 L -13 0.895950440074 F -14 0.888676668091 Q -15 0.88477948827 V -16 0.877794229995 K -17 0.821236379629 G -18 0.715703788255 R -21 0.753339779838 V -22 0.837026633145 R -23 0.891036562604 A -24 0.890974866601 T -25 0.884355681317 E -26 0.881566195107 V -27 0.873540360741 P -28 0.862523523151 V -29 0.851043018864 S -30 0.835106290685 W -31 0.836907661459 E -32 0.845639711877 S -33 0.874880979823 F -34 0.865912889553 N -35 0.846495556239 N -36 0.853244023217 G -37 0.890301790875 D -38 0.936286248053 C -39 0.941908032685 F -40 0.938217985252 I -41 0.929223619851 L -42 0.91713650574 D -43 0.897047952394 L -44 0.880685484515 G -45 0.877982344345 N -46 0.884406877579 N -47 0.887606363037 I -48 0.891408759504 H -49 0.904635279465 Q -50 0.920094313472 W -51 0.931812779253 C -52 0.92077147836 G -53 0.905619706039 S -54 0.855799906334 N -55 0.843303399189 S -56 0.84257802447 N -57 0.880040094857 R -58 0.884795074544 Y -59 0.881734217065 E -60 0.847974005524 R -61 0.840080039214 L -62 0.835846194184 K -63 0.867026773332 A -64 0.878635172451 T -65 0.895150469448 Q -66 0.901845396094 V -67 0.904023943053 S -68 0.896317319564 K -69 0.888750962457 G -70 0.899832347764 I -71 0.902030053398 R -72 0.881970002247 D -73 0.857536043701 N -74 0.843561530143 E -75 0.845927814769 R -76 0.780355221383 S -77 0.761330389026 G -78 0.741387483832 R -79 0.799076171661 A -80 0.810975990644 R -81 0.842730395212 V -82 0.851054229928 H -83 0.875349084336 V -84 0.879168755671 S -85 0.882712696984 E -88 0.838286957597 T -89 0.840093687489 E -90 0.856759048301 P -91 0.896708867613 E -92 0.916804955331 A -93 0.918677785254 M -94 0.893651030745 L -95 0.874402621179 Q -96 0.849317278212 V -97 0.817564703706 L -98 0.77058915748 G -99 0.753095684361 P -100 0.753153039575 K -101 0.767699283868 P -102 0.75643682643 A -103 0.721495873166 L -104 0.675371844576 P -105 0.616941460626 A -106 0.600294962685 G -107 0.624059766922 T -108 0.669646145419 E -109 0.679694007882 D -110 0.534187061973 T -112 0.405450296375 K -113 0.483935113787 E -114 0.651702191732 D -115 0.718439481032 A -116 0.784365729073 A - -pH -7.20 diff --git a/train_model/shifts/4797.tab b/train_model/shifts/4797.tab deleted file mode 100644 index aec93c2..0000000 --- a/train_model/shifts/4797.tab +++ /dev/null @@ -1,1179 +0,0 @@ -REMARK 6 G HA2 4.600 23.877 10.028 -REMARK 6 G HA3 3.510 23.877 10.028 -REMARK 6 G C 172.290 23.877 10.028 -REMARK 6 G CA 44.030 23.877 10.028 -REMARK 7 A HN 8.130 18.730 10.028 -REMARK 7 A HA 4.650 18.730 10.028 -REMARK 7 A C 175.590 18.730 10.028 -REMARK 7 A CA 52.030 18.730 10.028 -REMARK 7 A CB 21.030 18.730 10.028 -REMARK 7 A N 124.002 18.730 10.028 -REMARK 23 L HN 8.340 16.140 10.028 -REMARK 23 L HA 3.800 16.140 10.028 -REMARK 23 L C 174.990 16.140 10.028 -REMARK 23 L CA 58.130 16.140 10.028 -REMARK 23 L CB 43.830 16.140 10.028 -REMARK 23 L CG 26.400 16.140 10.028 -REMARK 23 L N 120.302 16.140 10.028 -REMARK 26 L HN 6.960 16.350 10.028 -REMARK 26 L HA 4.200 16.350 10.028 -REMARK 26 L C 177.790 16.350 10.028 -REMARK 26 L CA 55.030 16.350 10.028 -REMARK 26 L CB 43.030 16.350 10.028 -REMARK 26 L CG 26.700 16.350 10.028 -REMARK 26 L N 116.002 16.350 10.028 -REMARK 27 G HN 7.600 18.793 10.028 -REMARK 27 G HA2 3.910 18.793 10.028 -REMARK 27 G HA3 4.060 18.793 10.028 -REMARK 27 G C 175.490 18.793 10.028 -REMARK 27 G CA 44.430 18.793 10.028 -REMARK 27 G N 103.702 18.793 10.028 -REMARK 28 N HN 8.950 29.157 10.028 -REMARK 28 N HA 4.740 29.157 10.028 -REMARK 28 N C 174.390 29.157 10.028 -REMARK 28 N CA 52.930 29.157 10.028 -REMARK 28 N CB 36.730 29.157 10.028 -REMARK 28 N N 121.602 29.157 10.028 -REMARK 29 V HN 7.540 22.723 10.028 -REMARK 29 V HA 4.460 22.723 10.028 -REMARK 29 V C 171.990 22.723 10.028 -REMARK 29 V CA 60.130 22.723 10.028 -REMARK 29 V CB 33.530 22.723 10.028 -REMARK 29 V N 122.802 22.723 10.028 -REMARK 42 G HN 10.350 16.243 10.028 -REMARK 42 G HA2 2.920 16.243 10.028 -REMARK 42 G HA3 4.010 16.243 10.028 -REMARK 42 G C 178.190 16.243 10.028 -REMARK 42 G CA 44.830 16.243 10.028 -REMARK 42 G N 116.002 16.243 10.028 -REMARK 43 K HN 8.210 16.377 10.028 -REMARK 43 K HA 4.760 16.377 10.028 -REMARK 43 K C 174.590 16.377 10.028 -REMARK 43 K CA 55.130 16.377 10.028 -REMARK 43 K CB 35.530 16.377 10.028 -REMARK 43 K CG 24.800 16.377 10.028 -REMARK 43 K N 120.302 16.377 10.028 -REMARK 44 T HN 8.550 17.083 10.028 -REMARK 44 T HA 4.100 17.083 10.028 -REMARK 44 T C 174.890 17.083 10.028 -REMARK 44 T CA 63.130 17.083 10.028 -REMARK 44 T CB 68.830 17.083 10.028 -REMARK 44 T N 119.102 17.083 10.028 -REMARK 63 H HN 9.000 17.950 10.028 -REMARK 63 H HA 4.420 17.950 10.028 -REMARK 63 H C 174.290 17.950 10.028 -REMARK 63 H CA 59.530 17.950 10.028 -REMARK 63 H CB 28.730 17.950 10.028 -REMARK 63 H N 123.402 17.950 10.028 -REMARK 64 K HN 8.200 18.623 10.028 -REMARK 64 K HA 5.410 18.623 10.028 -REMARK 64 K C 173.990 18.623 10.028 -REMARK 64 K CA 54.030 18.623 10.028 -REMARK 64 K CB 35.630 18.623 10.028 -REMARK 64 K CG 24.800 18.623 10.028 -REMARK 64 K N 116.002 18.623 10.028 -REMARK 109 D HN 8.340 22.037 10.028 -REMARK 109 D N 118.502 22.037 10.028 -REMARK 110 Y HN 8.270 21.957 10.028 -REMARK 110 Y HA 3.650 21.957 10.028 -REMARK 110 Y C 177.390 21.957 10.028 -REMARK 110 Y CA 60.230 21.957 10.028 -REMARK 110 Y CB 39.730 21.957 10.028 -REMARK 110 Y N 117.202 21.957 10.028 -REMARK 111 N HN 8.910 26.443 10.028 -REMARK 111 N HA 4.420 26.443 10.028 -REMARK 111 N C 178.590 26.443 10.028 -REMARK 111 N CA 56.130 26.443 10.028 -REMARK 111 N CB 37.130 26.443 10.028 -REMARK 111 N N 118.502 26.443 10.028 -REMARK 112 W HN 7.080 19.247 10.028 -REMARK 112 W HA 4.710 19.247 10.028 -REMARK 112 W C 175.190 19.247 10.028 -REMARK 112 W CA 57.130 19.247 10.028 -REMARK 112 W CB 32.230 19.247 10.028 -REMARK 112 W N 115.402 19.247 10.028 -REMARK 113 Y HN 7.760 17.917 10.028 -REMARK 113 Y HA 5.420 17.917 10.028 -REMARK 113 Y C 174.890 17.917 10.028 -REMARK 113 Y CA 56.330 17.917 10.028 -REMARK 113 Y CB 42.730 17.917 10.028 -REMARK 113 Y N 117.902 17.917 10.028 -REMARK 152 R HN 8.970 16.520 10.028 -REMARK 152 R HA 4.800 16.520 10.028 -REMARK 152 R C 174.790 16.520 10.028 -REMARK 152 R CA 55.730 16.520 10.028 -REMARK 152 R CB 31.530 16.520 10.028 -REMARK 152 R CG 33.000 16.520 10.028 -REMARK 152 R N 124.002 16.520 10.028 -REMARK 153 N HN 9.310 16.583 10.028 -REMARK 153 N HA 4.810 16.583 10.028 -REMARK 153 N C 175.790 16.583 10.028 -REMARK 153 N CA 53.830 16.583 10.028 -REMARK 153 N CB 37.630 16.583 10.028 -REMARK 153 N N 127.102 16.583 10.028 -REMARK 178 K HN 8.310 18.093 10.028 -REMARK 178 K HA 4.700 18.093 10.028 -REMARK 178 K C 175.390 18.093 10.028 -REMARK 178 K CA 56.830 18.093 10.028 -REMARK 178 K CB 33.530 18.093 10.028 -REMARK 178 K CG 24.800 18.093 10.028 -REMARK 178 K N 120.302 18.093 10.028 -REMARK 179 A HN 8.420 23.490 10.028 -REMARK 179 A HA 4.000 23.490 10.028 -REMARK 179 A CA 54.030 23.490 10.028 -REMARK 179 A CB 19.130 23.490 10.028 -REMARK 179 A N 132.102 23.490 10.028 - -DATA SEQUENCE SADVAGAVID GASLSFDILK TVLEALGNVK RKIAVGVDNE SGKTWTALNT -DATA SEQUENCE YFRSGTSDIV LPHKVPHGKA LLYNGQKDRG PVATGAVGVL AYLMSDGNTL -DATA SEQUENCE AVLFSVPYDY NWYSNWWNVR IYKGKRRADQ RMYEELYYNL SPFRGDNGWH -DATA SEQUENCE TRNLGYGLKS RGFMNSSGHA ILEIHVTKA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 8 V HN 7.890 - 8 V HA 5.150 - 8 V C 176.890 - 8 V CA 60.911 - 8 V CB 33.130 - 8 V N 115.402 - 9 I HN 9.120 - 9 I HA 4.950 - 9 I C 175.490 - 9 I CA 59.411 - 9 I CB 41.830 - 9 I N 120.302 - 10 D HN 8.800 - 10 D HA 4.540 - 10 D C 178.790 - 10 D CA 55.811 - 10 D CB 39.930 - 10 D N 122.202 - 11 G HN 9.280 - 11 G HA2 3.560 - 11 G HA3 3.380 - 11 G C 173.490 - 11 G CA 48.011 - 11 G N 116.602 - 12 A HN 8.300 - 12 A HA 4.170 - 12 A C 178.190 - 12 A CA 53.511 - 12 A CB 17.830 - 12 A N 120.902 - 13 S HN 7.740 - 13 S HA 4.410 - 13 S C 176.190 - 13 S CA 59.511 - 13 S CB 64.330 - 13 S N 111.702 - 14 L HN 7.140 - 14 L HA 3.820 - 14 L C 174.090 - 14 L CA 56.911 - 14 L CB 40.230 - 14 L CG 26.830 - 14 L N 120.902 - 15 S HN 6.940 - 15 S HA 4.930 - 15 S C 171.990 - 15 S CA 57.311 - 15 S CB 66.430 - 15 S N 119.702 - 16 F HN 8.630 - 16 F HA 4.740 - 16 F C 179.190 - 16 F CA 54.311 - 16 F CB 37.130 - 16 F N 119.702 - 17 D HN 8.290 - 17 D HA 4.420 - 17 D C 179.090 - 17 D CA 58.411 - 17 D CB 40.730 - 17 D N 117.902 - 18 I HN 7.650 - 18 I HA 4.010 - 18 I C 178.890 - 18 I CA 63.411 - 18 I CB 37.930 - 18 I N 120.902 - 19 L HN 7.550 - 19 L HA 3.980 - 19 L C 178.490 - 19 L CA 58.411 - 19 L CB 41.730 - 19 L CG 27.830 - 19 L N 120.902 - 20 K HN 8.890 - 20 K HA 3.840 - 20 K C 179.290 - 20 K CA 60.011 - 20 K CB 31.530 - 20 K CG 23.130 - 20 K N 120.902 - 21 T HN 7.850 - 21 T HA 4.010 - 21 T C 177.090 - 21 T CA 66.611 - 21 T CB 68.430 - 21 T N 117.902 - 22 V HN 7.750 - 22 V HA 3.790 - 22 V C 175.990 - 22 V CA 65.911 - 22 V CB 31.530 - 22 V N 124.002 - 24 E HN 8.560 - 24 E HA 4.000 - 24 E C 178.890 - 24 E CA 59.411 - 24 E CB 28.830 - 24 E CG 35.030 - 24 E N 122.202 - 25 A HN 7.680 - 25 A HA 4.200 - 25 A C 178.390 - 25 A CA 53.711 - 25 A CB 18.630 - 25 A N 121.602 - 30 K HN 9.100 - 30 K HA 4.770 - 30 K C 178.690 - 30 K CA 59.711 - 30 K N 123.402 - 31 R HN 6.600 - 31 R HA 5.650 - 31 R C 173.890 - 31 R CA 51.811 - 31 R CB 32.530 - 31 R CG 28.130 - 31 R N 112.902 - 32 K HN 9.090 - 32 K HA 4.970 - 32 K C 172.090 - 32 K CA 55.411 - 32 K CB 33.530 - 32 K CG 28.530 - 32 K N 117.202 - 33 I HN 8.800 - 33 I HA 5.600 - 33 I C 171.390 - 33 I CA 57.611 - 33 I CB 41.330 - 33 I N 117.202 - 34 A HN 8.300 - 34 A HA 4.810 - 34 A C 174.290 - 34 A CA 50.111 - 34 A CB 24.030 - 34 A N 128.302 - 35 V HN 8.430 - 35 V HA 4.970 - 35 V C 173.590 - 35 V CA 59.911 - 35 V CB 34.530 - 35 V N 122.202 - 36 G HN 9.270 - 36 G HA2 3.360 - 36 G HA3 5.820 - 36 G C 174.290 - 36 G CA 45.111 - 36 G N 114.802 - 37 V HN 8.400 - 37 V HA 5.090 - 37 V C 173.990 - 37 V CA 60.211 - 37 V CB 33.530 - 37 V N 122.802 - 38 D HN 9.220 - 38 D HA 4.510 - 38 D C 173.990 - 38 D CA 52.911 - 38 D CB 42.330 - 38 D N 126.502 - 39 N HN 8.900 - 39 N HA 4.460 - 39 N C 173.390 - 39 N CA 53.311 - 39 N CB 35.630 - 39 N N 126.502 - 41 S HN 8.970 - 41 S HA 4.110 - 41 S C 174.790 - 41 S CA 59.711 - 41 S CB 67.230 - 41 S N 114.802 - 45 W HN 8.050 - 45 W HA 5.890 - 45 W C 175.590 - 45 W CA 52.711 - 45 W CB 31.330 - 45 W N 129.002 - 46 T HN 9.770 - 46 T HA 5.510 - 46 T C 174.090 - 46 T CA 61.511 - 46 T CB 70.530 - 46 T N 119.702 - 47 A HN 9.120 - 47 A HA 2.830 - 47 A C 177.390 - 47 A CA 54.411 - 47 A CB 21.230 - 47 A N 131.402 - 48 L HN 8.070 - 48 L HA 4.620 - 48 L C 174.890 - 48 L CA 55.311 - 48 L CB 41.730 - 48 L CG 25.330 - 48 L N 122.202 - 49 N HN 7.750 - 49 N HA 4.730 - 49 N C 171.190 - 49 N CA 52.911 - 49 N CB 40.730 - 49 N N 116.002 - 50 T HN 8.060 - 50 T HA 5.130 - 50 T C 174.590 - 50 T CA 60.511 - 50 T CB 70.530 - 50 T N 108.602 - 51 Y HN 8.910 - 51 Y HA 4.760 - 51 Y C 172.990 - 51 Y CA 56.711 - 51 Y CB 41.730 - 51 Y N 123.402 - 52 F HN 8.410 - 52 F HA 4.580 - 52 F C 174.890 - 52 F CA 56.611 - 52 F CB 39.730 - 52 F N 127.102 - 53 R HN 7.930 - 53 R HA 3.880 - 53 R C 176.990 - 53 R CA 56.011 - 53 R CB 30.430 - 53 R CG 25.330 - 53 R N 126.502 - 54 S HN 7.980 - 54 S HA 4.670 - 54 S C 173.190 - 54 S CA 57.911 - 54 S CB 65.430 - 54 S N 112.302 - 55 G HN 8.350 - 55 G HA2 3.680 - 55 G HA3 4.700 - 55 G C 172.290 - 55 G CA 44.411 - 55 G N 114.202 - 56 T HN 8.660 - 56 T HA 3.210 - 56 T C 175.890 - 56 T CA 59.011 - 56 T CB 69.030 - 56 T N 110.502 - 57 S HN 7.420 - 57 S HA 4.520 - 57 S C 175.190 - 57 S CA 57.011 - 57 S CB 65.330 - 57 S N 112.302 - 58 D HN 9.300 - 58 D HA 4.810 - 58 D C 178.190 - 58 D CA 54.311 - 58 D CB 41.730 - 58 D N 126.502 - 59 I HN 8.160 - 59 I HA 4.550 - 59 I CA 61.411 - 59 I N 118.502 - 60 V HN 8.600 - 60 V HA 4.570 - 60 V CA 60.711 - 60 V CB 33.330 - 60 V N 124.602 - 61 L HN 9.220 - 61 L HA 4.200 - 61 L CA 53.311 - 61 L CB 42.130 - 61 L CG 26.730 - 61 L N 114.202 - 62 P HA 4.420 - 62 P C 179.290 - 62 P CA 63.111 - 62 P CB 32.530 - 62 P CG 27.330 - 65 V HN 9.220 - 65 V HA 4.450 - 65 V CA 59.511 - 65 V CB 33.530 - 65 V N 124.602 - 66 P HA 4.500 - 66 P C 173.890 - 66 P CA 63.611 - 66 P CB 31.530 - 66 P CG 28.430 - 67 H HN 8.310 - 67 H HA 4.450 - 67 H C 176.990 - 67 H CA 60.511 - 67 H CB 31.630 - 67 H N 119.102 - 68 G HN 8.880 - 68 G HA2 3.850 - 68 G HA3 4.030 - 68 G C 174.690 - 68 G CA 44.111 - 68 G N 116.002 - 69 K HN 7.790 - 69 K HA 5.060 - 69 K C 172.990 - 69 K CA 53.311 - 69 K CB 33.530 - 69 K CG 25.330 - 69 K N 120.302 - 70 A HN 9.330 - 70 A HA 5.660 - 70 A C 174.990 - 70 A CA 49.211 - 70 A CB 22.730 - 70 A N 118.502 - 71 L HN 8.640 - 71 L HA 5.150 - 71 L C 174.690 - 71 L CA 52.711 - 71 L CB 43.830 - 71 L CG 29.030 - 71 L N 118.502 - 72 L HN 8.040 - 72 L HA 5.500 - 72 L C 173.390 - 72 L CA 56.311 - 72 L CB 46.430 - 72 L CG 28.730 - 72 L N 119.102 - 73 Y HN 9.770 - 73 Y HA 4.780 - 73 Y C 173.490 - 73 Y CA 56.711 - 73 Y CB 42.130 - 73 Y N 124.002 - 74 N HN 6.200 - 74 N HA 4.970 - 74 N C 171.490 - 74 N CA 51.811 - 74 N CB 41.930 - 74 N N 119.102 - 75 G HN 8.050 - 75 G HA2 3.620 - 75 G HA3 4.550 - 75 G C 173.590 - 75 G CA 44.311 - 75 G N 100.002 - 76 Q HN 9.220 - 76 Q HA 5.110 - 76 Q CA 55.311 - 76 Q CB 32.530 - 76 Q CG 33.530 - 76 Q N 114.802 - 77 K HN 7.480 - 77 K HA 4.410 - 77 K CA 55.111 - 77 K CB 32.530 - 77 K N 116.002 - 79 R HN 8.480 - 79 R HA 4.260 - 79 R CA 57.011 - 79 R CB 30.230 - 79 R CG 28.430 - 79 R N 122.802 - 80 G HN 8.490 - 80 G HA2 3.940 - 80 G HA3 4.430 - 80 G CA 45.111 - 80 G N 109.202 - 81 P HA 4.580 - 81 P C 179.090 - 81 P CA 63.311 - 81 P CB 30.230 - 81 P CG 26.530 - 82 V HN 7.690 - 82 V HA 4.000 - 82 V C 176.790 - 82 V CA 62.511 - 82 V CB 32.530 - 82 V N 120.302 - 83 A HN 8.420 - 83 A HA 3.470 - 83 A C 175.890 - 83 A CA 51.311 - 83 A CB 16.230 - 83 A N 132.702 - 84 T HN 7.310 - 84 T HA 4.610 - 84 T C 173.390 - 84 T CA 60.511 - 84 T CB 74.230 - 84 T N 112.902 - 85 G HN 8.220 - 85 G HA2 4.080 - 85 G HA3 4.270 - 85 G C 173.090 - 85 G CA 42.611 - 85 G N 105.502 - 86 A HN 9.120 - 86 A HA 4.810 - 86 A C 174.090 - 86 A CA 50.411 - 86 A CB 17.830 - 86 A N 126.502 - 88 G HN 8.150 - 88 G HA2 2.870 - 88 G HA3 4.130 - 88 G C 169.090 - 88 G CA 46.111 - 88 G N 115.402 - 89 V HN 8.740 - 89 V HA 5.320 - 89 V C 174.590 - 89 V CA 58.911 - 89 V CB 36.630 - 89 V N 116.002 - 90 L HN 9.290 - 90 L HA 4.960 - 90 L C 174.590 - 90 L CA 53.011 - 90 L CB 45.430 - 90 L CG 26.330 - 90 L N 124.002 - 91 A HN 8.090 - 91 A HA 5.690 - 91 A C 174.890 - 91 A CA 50.811 - 91 A CB 21.030 - 91 A N 122.802 - 92 Y HN 9.310 - 92 Y HA 4.450 - 92 Y C 173.390 - 92 Y CA 58.411 - 92 Y CB 43.830 - 92 Y N 121.602 - 93 L HN 9.690 - 93 L HA 4.730 - 93 L C 177.290 - 93 L CA 53.411 - 93 L CB 43.930 - 93 L CG 25.330 - 93 L N 124.002 - 94 M HN 9.730 - 94 M HA 5.310 - 94 M CA 56.411 - 94 M CB 31.530 - 94 M CG 35.630 - 94 M N 127.102 - 95 S HN 8.100 - 95 S HA 4.300 - 95 S C 172.190 - 95 S CA 60.911 - 95 S CB 62.430 - 96 D HN 7.820 - 96 D HA 4.650 - 96 D C 177.190 - 96 D CA 53.311 - 96 D CB 40.730 - 96 D N 119.702 - 97 G HN 8.510 - 97 G HA2 3.560 - 97 G HA3 4.260 - 97 G C 172.790 - 97 G CA 44.911 - 97 G N 108.602 - 98 N HN 7.600 - 98 N HA 5.300 - 98 N C 173.990 - 98 N CA 52.311 - 98 N CB 39.730 - 98 N N 117.202 - 99 T HN 8.880 - 99 T HA 4.960 - 99 T C 173.090 - 99 T CA 63.211 - 99 T CB 71.530 - 99 T N 118.502 - 100 L HN 9.530 - 100 L HA 4.670 - 100 L C 173.490 - 100 L CA 54.311 - 100 L CB 42.830 - 100 L CG 27.430 - 100 L N 130.202 - 101 A HN 9.270 - 101 A HA 5.660 - 101 A C 176.090 - 101 A CA 49.811 - 101 A CB 24.430 - 101 A N 130.802 - 102 V HN 8.870 - 102 V HA 5.090 - 102 V C 174.690 - 102 V CA 61.511 - 102 V CB 33.530 - 102 V N 119.702 - 103 L HN 8.960 - 103 L HA 5.300 - 103 L C 175.090 - 103 L CA 53.011 - 103 L CB 45.630 - 103 L CG 28.430 - 103 L N 127.602 - 104 F HN 8.670 - 104 F HA 5.440 - 104 F C 173.490 - 104 F CA 55.411 - 104 F CB 42.330 - 104 F N 119.702 - 105 S HN 9.030 - 105 S HA 5.030 - 105 S C 172.590 - 105 S CA 58.411 - 105 S CB 64.330 - 105 S N 114.802 - 106 V HN 8.580 - 106 V HA 5.030 - 106 V CA 58.111 - 106 V CB 33.530 - 106 V N 131.402 - 107 P HA 4.380 - 107 P CA 62.411 - 107 P CB 33.530 - 107 P CG 26.030 - 108 Y HN 8.100 - 108 Y HA 3.880 - 108 Y CA 62.411 - 108 Y CB 37.930 - 108 Y N 117.802 - 114 S HN 8.280 - 114 S HA 5.060 - 114 S C 172.090 - 114 S CA 56.511 - 114 S CB 66.130 - 114 S N 112.302 - 115 N HN 9.050 - 115 N HA 5.860 - 115 N C 178.090 - 115 N CA 53.411 - 115 N CB 39.730 - 115 N N 122.802 - 116 W HN 9.200 - 116 W HA 5.700 - 116 W C 174.590 - 116 W CA 57.011 - 116 W CB 35.630 - 116 W N 120.302 - 117 W HN 9.800 - 117 W HA 5.430 - 117 W C 173.490 - 117 W CA 55.511 - 117 W CB 32.530 - 117 W N 116.602 - 118 N HN 9.160 - 118 N HA 4.890 - 118 N CA 51.311 - 118 N CB 41.930 - 118 N N 114.202 - 119 V HN 8.650 - 119 V HA 5.620 - 119 V C 172.990 - 119 V CA 60.111 - 119 V CB 34.930 - 119 V N 121.602 - 120 R HN 8.990 - 120 R HA 4.510 - 120 R C 173.290 - 120 R CA 54.011 - 120 R CB 37.130 - 120 R CG 27.330 - 120 R N 126.502 - 121 I HN 8.700 - 121 I HA 5.270 - 121 I C 176.190 - 121 I CA 60.511 - 121 I CB 38.630 - 121 I N 121.602 - 122 Y HN 9.770 - 122 Y HA 4.510 - 122 Y C 174.190 - 122 Y CA 56.711 - 122 Y CB 40.730 - 122 Y N 128.302 - 123 K HN 8.360 - 123 K HA 4.240 - 123 K C 178.390 - 123 K CA 56.111 - 123 K CB 32.530 - 123 K CG 25.330 - 123 K N 122.802 - 124 G HN 9.030 - 124 G HA2 3.880 - 124 G HA3 4.060 - 124 G C 174.090 - 124 G CA 44.511 - 124 G N 116.002 - 125 K HN 7.970 - 125 K HA 3.750 - 125 K C 175.990 - 125 K CA 55.811 - 125 K CB 32.530 - 125 K CG 25.330 - 125 K N 118.502 - 126 R HN 8.450 - 126 R HA 4.360 - 126 R C 174.690 - 126 R CA 54.311 - 126 R CB 32.330 - 126 R CG 26.330 - 126 R N 117.902 - 127 R HN 7.830 - 127 R HA 3.840 - 127 R C 176.390 - 127 R CA 55.911 - 127 R CB 30.030 - 127 R CG 28.130 - 127 R N 120.302 - 128 A HN 9.300 - 128 A HA 4.530 - 128 A C 177.290 - 128 A CA 52.411 - 128 A CB 18.630 - 128 A N 124.602 - 129 D HN 6.930 - 129 D HA 3.750 - 129 D C 173.990 - 129 D CA 51.911 - 129 D CB 40.330 - 129 D N 120.902 - 130 Q HN 8.000 - 130 Q HA 3.590 - 130 Q C 177.090 - 130 Q CA 59.211 - 130 Q CB 29.430 - 130 Q CG 33.530 - 130 Q N 118.502 - 131 R HN 7.580 - 131 R HA 4.030 - 131 R C 178.290 - 131 R CA 58.711 - 131 R CB 27.930 - 131 R CG 26.330 - 131 R N 119.102 - 132 M HN 8.190 - 132 M HA 3.780 - 132 M C 179.190 - 132 M CA 59.211 - 132 M CB 34.530 - 132 M CG 32.530 - 132 M N 120.902 - 133 Y HN 8.280 - 133 Y HA 4.080 - 133 Y C 179.390 - 133 Y CA 59.111 - 133 Y CB 36.630 - 133 Y N 118.502 - 134 E HN 8.440 - 134 E HA 3.780 - 134 E CA 57.311 - 134 E CB 26.330 - 134 E CG 30.430 - 134 E N 117.202 - 136 L HN 8.490 - 136 L HA 4.330 - 136 L CA 56.411 - 136 L CB 44.830 - 136 L N 121.602 - 137 Y HA 5.100 - 137 Y C 174.790 - 137 Y CA 60.411 - 137 Y CB 38.630 - 138 Y HN 8.280 - 138 Y HA 4.170 - 138 Y C 178.490 - 138 Y CA 59.811 - 138 Y CB 38.130 - 138 Y N 111.702 - 139 N HN 7.580 - 139 N HA 5.080 - 139 N C 176.790 - 139 N CA 54.711 - 139 N CB 40.330 - 139 N N 115.402 - 140 L HN 7.190 - 140 L HA 4.670 - 140 L CA 54.311 - 140 L CB 40.730 - 140 L CG 25.530 - 140 L N 118.502 - 141 S HN 8.480 - 141 S HA 3.880 - 141 S CA 57.511 - 141 S CB 61.230 - 141 S N 114.802 - 142 P HA 3.810 - 142 P CA 63.311 - 142 P CB 33.030 - 142 P CG 26.430 - 143 F HN 8.500 - 143 F HA 4.400 - 143 F C 174.890 - 143 F CA 56.411 - 143 F CB 40.730 - 143 F N 117.902 - 144 R HN 8.550 - 144 R HA 3.690 - 144 R C 177.790 - 144 R CA 56.411 - 144 R CB 30.830 - 144 R CG 28.430 - 144 R N 122.802 - 145 G HN 8.100 - 145 G HA2 3.300 - 145 G HA3 4.380 - 145 G C 172.790 - 145 G CA 48.211 - 145 G N 109.802 - 146 D HN 8.100 - 146 D HA 4.460 - 146 D C 177.190 - 146 D CA 51.411 - 146 D CB 40.230 - 146 D N 125.302 - 147 N HN 8.740 - 147 N HA 3.590 - 147 N C 172.990 - 147 N CA 55.011 - 147 N CB 37.630 - 147 N N 112.302 - 148 G HN 7.450 - 148 G HA2 3.570 - 148 G HA3 4.670 - 148 G C 171.790 - 148 G CA 44.111 - 148 G N 104.902 - 149 W HN 8.570 - 149 W HA 5.460 - 149 W C 178.190 - 149 W CA 56.711 - 149 W CB 30.430 - 149 W N 119.702 - 150 H HN 9.800 - 150 H HA 5.000 - 150 H C 174.790 - 150 H CA 54.611 - 150 H CB 31.030 - 150 H N 118.502 - 151 T HN 9.140 - 151 T HA 5.850 - 151 T C 173.590 - 151 T CA 61.511 - 151 T CB 70.530 - 151 T N 120.302 - 154 L HN 8.710 - 154 L HA 4.580 - 154 L C 178.990 - 154 L CA 54.811 - 154 L CB 43.830 - 154 L CG 27.430 - 154 L N 124.002 - 155 G HN 8.030 - 155 G HA2 3.820 - 155 G HA3 4.290 - 155 G C 173.190 - 155 G CA 45.111 - 155 G N 106.802 - 156 Y HN 8.220 - 156 Y HA 3.940 - 156 Y C 176.290 - 156 Y CA 59.111 - 156 Y CB 34.230 - 156 Y N 110.502 - 157 G HN 8.620 - 157 G HA2 3.820 - 157 G HA3 4.230 - 157 G C 175.590 - 157 G CA 45.711 - 157 G N 104.902 - 158 L HN 8.090 - 158 L HA 5.570 - 158 L C 176.190 - 158 L CA 53.611 - 158 L CB 46.830 - 158 L CG 25.730 - 158 L N 120.902 - 159 K HN 9.620 - 159 K HA 5.180 - 159 K C 174.090 - 159 K CA 55.011 - 159 K CB 36.630 - 159 K CG 23.330 - 159 K N 120.302 - 160 S HN 9.230 - 160 S HA 5.920 - 160 S CA 56.411 - 160 S CB 67.430 - 160 S N 113.502 - 161 R HN 8.940 - 161 R HA 5.720 - 161 R C 175.890 - 161 R CA 55.311 - 161 R CB 33.030 - 161 R CG 28.430 - 162 G HN 9.510 - 162 G HA2 3.630 - 162 G HA3 5.830 - 162 G C 169.990 - 162 G CA 46.811 - 162 G N 113.502 - 163 F HN 8.320 - 163 F HA 4.410 - 163 F C 172.090 - 163 F CA 55.911 - 163 F CB 42.730 - 163 F N 122.202 - 164 M HN 7.340 - 164 M HA 5.490 - 164 M C 172.390 - 164 M CA 53.311 - 164 M CB 38.630 - 164 M CG 32.530 - 164 M N 127.702 - 165 N HN 8.050 - 165 N HA 4.760 - 165 N CA 50.811 - 165 N CB 39.130 - 165 N N 123.402 - 166 S HN 7.630 - 166 S HA 4.760 - 166 S C 175.190 - 166 S CA 58.211 - 166 S CB 65.330 - 166 S N 109.202 - 167 S HN 6.810 - 167 S HA 4.320 - 167 S C 173.590 - 167 S CA 56.711 - 167 S CB 64.430 - 167 S N 116.602 - 168 G HN 8.240 - 168 G HA2 3.680 - 168 G HA3 4.840 - 168 G C 173.990 - 168 G CA 48.211 - 168 G N 106.802 - 169 H HN 7.850 - 169 H HA 5.150 - 169 H C 171.690 - 169 H CA 53.311 - 169 H CB 30.330 - 169 H N 119.102 - 170 A HN 8.800 - 170 A HA 5.350 - 170 A C 176.090 - 170 A CA 52.311 - 170 A CB 21.330 - 170 A N 127.102 - 171 I HN 8.400 - 171 I HA 4.970 - 171 I C 173.190 - 171 I CA 58.811 - 171 I CB 42.130 - 171 I N 116.002 - 172 L HN 8.260 - 172 L HA 5.270 - 172 L CA 52.911 - 172 L CB 46.930 - 172 L CG 28.130 - 172 L N 124.602 - 174 I HN 8.970 - 174 I HA 5.060 - 174 I C 174.490 - 174 I CA 59.911 - 174 I CB 42.830 - 174 I N 124.702 - 175 H HN 9.870 - 175 H HA 5.280 - 175 H C 174.390 - 175 H CA 54.311 - 175 H CB 29.930 - 175 H N 125.302 - 176 V HN 9.240 - 176 V HA 5.200 - 176 V C 174.490 - 176 V CA 62.111 - 176 V CB 31.930 - 176 V N 128.302 - 177 T HN 9.140 - 177 T HA 4.890 - 177 T C 173.490 - 177 T CA 58.711 - 177 T CB 63.330 - 177 T N 117.202 - -S2 -8 0.895977944264 V -9 0.89437623331 I -10 0.878909344695 D -11 0.849036113671 G -12 0.823632342253 A -13 0.829365494167 S -14 0.861198666489 L -15 0.897449057436 S -16 0.907709309592 F -17 0.90345689026 D -18 0.889242011033 I -19 0.8905449546 L -20 0.891690030967 K -21 0.895630344113 T -22 0.884512882515 V -24 0.845334554068 E -25 0.790987536772 A -30 0.921497194898 K -31 0.938992931707 R -32 0.941231895471 K -33 0.942075293998 I -34 0.929961565863 A -35 0.923436774201 V -36 0.905929736029 G -37 0.88765234729 V -38 0.846788744453 D -39 0.818869289266 N -41 0.799749628014 S -45 0.928465486888 W -46 0.914077462548 T -47 0.892886395776 A -48 0.861985611152 L -49 0.851595672648 N -50 0.836950710029 T -51 0.819103517544 Y -52 0.78267110043 F -53 0.77978825708 R -54 0.807311527292 S -55 0.851719072159 G -56 0.872660998948 T -57 0.862562917834 S -58 0.859387977476 D -59 0.856315436823 I -60 0.8663035736 V -61 0.867040242578 L -62 0.864380147318 P -65 0.855674043363 V -66 0.849708561622 P -67 0.864492120022 H -68 0.878149894929 G -69 0.91058199559 K -70 0.929263083586 A -71 0.931543447973 L -72 0.924718340011 L -73 0.908085097841 Y -74 0.897027961428 N -75 0.872534253583 G -76 0.845321838949 Q -77 0.799755743567 K -79 0.762401429972 R -80 0.753979527551 G -81 0.757957258018 P -82 0.781959407251 V -83 0.829375102014 A -84 0.855983258629 T -85 0.875962946559 G -86 0.893419673817 A -88 0.922529497416 G -89 0.927409636007 V -90 0.919629573859 L -91 0.90661585939 A -92 0.88343327432 Y -93 0.874698711796 L -94 0.865912665085 M -95 0.84559401031 S -96 0.814618245653 D -97 0.805298338794 G -98 0.827931330253 N -99 0.872136837058 T -100 0.903405905601 L -101 0.920220132088 A -102 0.919061817625 V -103 0.91227490371 L -104 0.904797262074 F -105 0.89177252742 S -106 0.891202236361 V -107 0.88600503175 P -108 0.902914132749 Y -114 0.918059390268 S -115 0.921014076476 N -116 0.921908316561 W -117 0.928414753925 W -118 0.928951227035 N -119 0.927947097206 V -120 0.903973123167 R -121 0.860600484039 I -122 0.801696681576 Y -123 0.753473736371 K -124 0.745653111848 G -125 0.760033634042 K -126 0.769213185581 R -127 0.781944212917 R -128 0.804643621403 A -129 0.85592784566 D -130 0.883347335119 Q -131 0.894496035113 R -132 0.897728722913 M -133 0.891459752421 Y -134 0.873912345875 E -136 0.843452137657 L -137 0.85609524942 Y -138 0.868840973945 Y -139 0.867439610496 N -140 0.846428799369 L -141 0.822747358568 S -142 0.795161903878 P -143 0.793486229965 F -144 0.80767020147 R -145 0.849626181686 G -146 0.876915528976 D -147 0.893830740892 N -148 0.878448279889 G -149 0.874546190948 W -150 0.872593684022 H -151 0.891178583842 T -154 0.801369905018 L -155 0.778892612676 G -156 0.802739504083 Y -157 0.839390312125 G -158 0.888636501056 L -159 0.911674317022 K -160 0.9282886577 S -161 0.927178209684 R -162 0.930244293731 G -163 0.922006199672 F -164 0.910245149047 M -165 0.868060731648 N -166 0.845756773152 S -167 0.837517494124 S -168 0.855105921081 G -169 0.875569049493 H -170 0.892871979566 A -171 0.912581670658 I -172 0.919017070765 L -174 0.901541801219 I -175 0.890573311718 H -176 0.880300700133 V -177 0.875334951435 T - -pH -3.90 diff --git a/train_model/shifts/4803.tab b/train_model/shifts/4803.tab deleted file mode 100644 index f58fde0..0000000 --- a/train_model/shifts/4803.tab +++ /dev/null @@ -1,607 +0,0 @@ -REMARK 1 A HA 4.050 31.453 12.490 -REMARK 1 A C 173.600 31.453 12.490 -REMARK 1 A CA 51.600 31.453 12.490 -REMARK 1 A CB 19.500 31.453 12.490 -REMARK 2 V HN 8.210 22.447 12.490 -REMARK 2 V HA 3.860 22.447 12.490 -REMARK 2 V C 173.800 22.447 12.490 -REMARK 2 V CA 61.800 22.447 12.490 -REMARK 2 V CB 33.100 22.447 12.490 -REMARK 2 V N 121.300 22.447 12.490 -REMARK 15 N HN 8.390 25.693 12.490 -REMARK 15 N HA 4.550 25.693 12.490 -REMARK 15 N C 176.800 25.693 12.490 -REMARK 15 N CA 52.710 25.693 12.490 -REMARK 15 N CB 40.800 25.693 12.490 -REMARK 15 N CG 177.000 25.693 12.490 -REMARK 15 N N 126.500 25.693 12.490 -REMARK 16 S HN 8.250 30.157 12.490 -REMARK 16 S C 174.500 30.157 12.490 -REMARK 16 S CA 60.630 30.157 12.490 -REMARK 16 S CB 62.900 30.157 12.490 -REMARK 16 S N 112.690 30.157 12.490 -REMARK 17 K HN 7.900 27.177 12.490 -REMARK 17 K HA 4.090 27.177 12.490 -REMARK 17 K C 175.700 27.177 12.490 -REMARK 17 K CA 56.560 27.177 12.490 -REMARK 17 K CB 31.700 27.177 12.490 -REMARK 17 K CG 24.000 27.177 12.490 -REMARK 17 K N 120.200 27.177 12.490 - -DATA SEQUENCE AVKYYTLEEI QKHNNSKSTW LILHYKVYDL TKFLEEHPGG EEVLREQAGG -DATA SEQUENCE DATENFEDVG HSTDARELSK TFIIGELHPD DR - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 K HN 8.220 - 3 K HA 4.120 - 3 K C 174.191 - 3 K CA 54.860 - 3 K CB 33.100 - 3 K CG 24.500 - 3 K N 127.390 - 4 Y HN 8.310 - 4 Y HA 5.780 - 4 Y C 176.291 - 4 Y CA 55.200 - 4 Y CB 41.200 - 4 Y N 123.180 - 5 Y HN 8.850 - 5 Y HA 5.230 - 5 Y C 176.191 - 5 Y CA 56.920 - 5 Y CB 42.700 - 5 Y N 118.900 - 6 T HN 9.470 - 6 T HA 4.680 - 6 T C 175.491 - 6 T CA 60.500 - 6 T CB 70.300 - 6 T N 115.900 - 7 L HN 9.650 - 7 L HA 4.120 - 7 L C 178.791 - 7 L CA 58.310 - 7 L CB 41.700 - 7 L CG 27.100 - 7 L N 124.270 - 8 E HN 8.540 - 8 E HA 4.000 - 8 E C 178.391 - 8 E CA 59.550 - 8 E CB 29.700 - 8 E CG 36.400 - 8 E N 117.500 - 9 E HN 7.830 - 9 E HA 4.110 - 9 E C 179.391 - 9 E CA 58.910 - 9 E CB 30.100 - 9 E CG 36.500 - 9 E N 118.800 - 10 I HN 8.460 - 10 I HA 3.810 - 10 I C 177.791 - 10 I CA 65.500 - 10 I CB 39.200 - 10 I N 121.870 - 11 Q HN 8.400 - 11 Q HA 4.440 - 11 Q C 177.291 - 11 Q CA 57.900 - 11 Q CB 28.600 - 11 Q CG 34.600 - 11 Q N 117.100 - 12 K HN 7.440 - 12 K HA 4.180 - 12 K C 177.591 - 12 K CA 56.900 - 12 K CB 32.600 - 12 K CG 24.900 - 12 K N 116.100 - 13 H HN 7.760 - 13 H HA 4.280 - 13 H C 173.491 - 13 H CA 54.600 - 13 H CB 26.700 - 13 H N 120.780 - 14 N HN 7.600 - 14 N HA 4.710 - 14 N C 175.191 - 14 N CA 52.120 - 14 N CB 39.200 - 14 N CG 177.000 - 14 N N 117.910 - 18 S HN 7.540 - 18 S HA 4.980 - 18 S C 178.391 - 18 S CA 57.400 - 18 S CB 63.900 - 18 S N 114.280 - 19 T HN 9.010 - 19 T HA 4.550 - 19 T C 172.991 - 19 T CA 62.300 - 19 T CB 71.900 - 19 T N 125.420 - 20 W HN 8.920 - 20 W HA 6.540 - 20 W C 176.191 - 20 W CA 52.900 - 20 W CB 33.500 - 20 W N 126.910 - 21 L HN 9.060 - 21 L HA 5.040 - 21 L C 174.791 - 21 L CA 55.110 - 21 L CB 45.400 - 21 L CG 27.100 - 21 L N 116.350 - 22 I HN 8.700 - 22 I HA 5.550 - 22 I C 175.561 - 22 I CA 59.550 - 22 I CB 41.300 - 22 I N 121.180 - 23 L HN 8.930 - 23 L HA 4.910 - 23 L C 177.591 - 23 L CA 53.650 - 23 L CB 44.000 - 23 L CG 25.700 - 23 L N 122.490 - 24 H HN 9.490 - 24 H HA 4.040 - 24 H C 174.791 - 24 H CA 57.800 - 24 H CB 29.100 - 24 H N 125.050 - 25 Y HN 8.390 - 25 Y HA 3.910 - 25 Y CA 60.470 - 25 Y CB 36.300 - 25 Y N 107.490 - 26 K HN 8.570 - 26 K HA 4.920 - 26 K CA 55.820 - 26 K CB 33.700 - 26 K CG 26.300 - 26 K N 122.330 - 27 V HN 8.570 - 27 V HA 4.470 - 27 V C 173.891 - 27 V CA 61.780 - 27 V CB 32.700 - 27 V N 121.540 - 28 Y HN 9.410 - 28 Y HA 4.810 - 28 Y C 174.991 - 28 Y CA 56.500 - 28 Y CB 40.500 - 28 Y N 127.170 - 29 D HN 8.300 - 29 D HA 5.260 - 29 D C 177.391 - 29 D CA 52.870 - 29 D CB 41.100 - 29 D CG 180.000 - 29 D N 119.500 - 30 L HN 8.800 - 30 L HA 4.330 - 30 L C 176.791 - 30 L CA 52.760 - 30 L CB 42.100 - 30 L CG 27.100 - 30 L N 123.640 - 31 T HN 8.730 - 31 T HA 4.290 - 31 T C 176.091 - 31 T CA 68.880 - 31 T CB 68.800 - 31 T N 119.300 - 32 K HN 8.870 - 32 K HA 4.300 - 32 K C 176.391 - 32 K CA 57.100 - 32 K CB 31.800 - 32 K CG 25.200 - 32 K N 117.180 - 33 F HN 7.710 - 33 F HA 4.440 - 33 F C 175.291 - 33 F CA 56.400 - 33 F CB 41.100 - 33 F N 120.100 - 34 L HN 6.990 - 34 L HA 2.970 - 34 L C 177.091 - 34 L CA 58.900 - 34 L CB 42.300 - 34 L CG 26.000 - 34 L N 117.860 - 35 E HN 7.700 - 35 E HA 3.810 - 35 E C 175.991 - 35 E CA 57.040 - 35 E CB 29.500 - 35 E CG 36.400 - 35 E N 111.270 - 36 E HN 7.090 - 36 E HA 4.020 - 36 E C 176.091 - 36 E CA 54.640 - 36 E CB 31.400 - 36 E CG 36.000 - 36 E N 116.900 - 37 H HN 6.000 - 37 H HA 2.510 - 37 H C 175.191 - 37 H CA 52.200 - 37 H CB 27.600 - 37 H N 119.650 - 38 P HA 3.650 - 38 P C 176.091 - 38 P CA 64.260 - 38 P CB 32.500 - 38 P CG 25.700 - 39 G HN 1.000 - 39 G HA2 3.350 - 39 G HA3 0.340 - 39 G C 172.191 - 39 G CA 44.390 - 39 G N 95.400 - 40 G HN 6.150 - 40 G HA2 3.940 - 40 G HA3 3.390 - 40 G C 173.791 - 40 G CA 43.800 - 40 G N 106.920 - 41 E HN 8.210 - 41 E HA 3.570 - 41 E C 177.891 - 41 E CA 57.690 - 41 E CB 30.600 - 41 E CG 35.700 - 41 E N 118.500 - 42 E HN 8.390 - 42 E HA 3.700 - 42 E C 179.191 - 42 E CA 60.720 - 42 E CB 28.700 - 42 E CG 36.400 - 42 E N 121.990 - 43 V HN 8.370 - 43 V HA 4.110 - 43 V C 176.991 - 43 V CA 64.120 - 43 V CB 31.200 - 43 V N 113.470 - 44 L HN 6.030 - 44 L HA 3.880 - 44 L C 178.391 - 44 L CA 56.090 - 44 L CB 41.100 - 44 L CG 25.000 - 44 L N 116.460 - 45 R HN 7.960 - 45 R HA 3.780 - 45 R C 179.991 - 45 R CA 59.740 - 45 R CB 29.800 - 45 R CG 27.700 - 45 R N 117.860 - 46 E HN 8.260 - 46 E HA 4.110 - 46 E C 177.391 - 46 E CA 58.600 - 46 E CB 30.000 - 46 E N 117.230 - 47 Q HN 7.220 - 47 Q HA 4.600 - 47 Q C 175.191 - 47 Q CA 53.600 - 47 Q CB 29.700 - 47 Q CG 33.200 - 47 Q N 114.020 - 48 A HN 7.300 - 48 A HA 4.300 - 48 A C 178.391 - 48 A CA 53.600 - 48 A CB 20.700 - 48 A N 121.700 - 49 G HN 9.810 - 49 G HA2 4.190 - 49 G HA3 3.830 - 49 G C 173.091 - 49 G CA 45.450 - 49 G N 110.610 - 50 G HN 7.870 - 50 G HA2 4.550 - 50 G HA3 3.900 - 50 G C 171.591 - 50 G CA 44.600 - 50 G N 105.100 - 51 D HN 8.570 - 51 D HA 5.220 - 51 D C 176.291 - 51 D CA 53.860 - 51 D CB 41.600 - 51 D CG 179.700 - 51 D N 117.830 - 52 A HN 9.180 - 52 A HA 5.220 - 52 A C 176.691 - 52 A CA 50.770 - 52 A CB 21.400 - 52 A N 130.890 - 53 T HN 8.610 - 53 T HA 4.010 - 53 T C 175.391 - 53 T CA 68.550 - 53 T CB 69.100 - 53 T N 118.040 - 54 E HN 8.800 - 54 E HA 3.870 - 54 E C 178.291 - 54 E CA 59.770 - 54 E CB 29.200 - 54 E CG 36.500 - 54 E N 119.380 - 55 N HN 8.030 - 55 N HA 4.500 - 55 N CA 56.310 - 55 N CB 38.800 - 55 N CG 175.700 - 55 N N 117.040 - 56 F HN 8.750 - 56 F HA 2.960 - 56 F C 178.791 - 56 F CA 61.190 - 56 F CB 40.900 - 56 F N 119.290 - 57 E HN 8.430 - 57 E HA 3.740 - 57 E C 178.991 - 57 E CA 58.030 - 57 E CB 28.600 - 57 E N 119.080 - 58 D HN 8.120 - 58 D HA 4.230 - 58 D C 177.691 - 58 D CA 56.550 - 58 D CB 41.000 - 58 D CG 178.900 - 58 D N 120.860 - 59 V HN 6.480 - 59 V HA 3.220 - 59 V C 176.291 - 59 V CA 64.200 - 59 V CB 31.800 - 59 V N 117.340 - 60 G HN 6.550 - 60 G HA2 3.390 - 60 G HA3 3.200 - 60 G C 174.191 - 60 G CA 45.650 - 60 G N 105.700 - 61 H HN 6.190 - 61 H HA 2.600 - 61 H C 175.591 - 61 H CA 57.600 - 61 H CB 27.800 - 61 H N 116.860 - 62 S HN 9.710 - 62 S HA 4.070 - 62 S C 175.191 - 62 S CA 58.100 - 62 S CB 64.800 - 62 S N 121.750 - 63 T HN 8.830 - 63 T HA 3.820 - 63 T C 176.891 - 63 T CA 66.270 - 63 T CB 68.200 - 63 T N 115.710 - 64 D HN 8.100 - 64 D HA 4.480 - 64 D C 179.191 - 64 D CA 57.660 - 64 D CB 40.400 - 64 D CG 179.500 - 64 D N 121.640 - 65 A HN 8.660 - 65 A HA 4.690 - 65 A CA 55.990 - 65 A CB 19.200 - 65 A N 125.960 - 66 R HN 8.210 - 66 R HA 3.650 - 66 R C 180.991 - 66 R CA 59.610 - 66 R CB 29.300 - 66 R N 117.820 - 67 E HN 8.740 - 67 E HA 4.140 - 67 E C 179.691 - 67 E CA 59.500 - 67 E CB 29.300 - 67 E CG 36.100 - 67 E N 123.050 - 68 L HN 8.510 - 68 L HA 4.420 - 68 L C 180.491 - 68 L CA 58.000 - 68 L CB 41.900 - 68 L CG 27.500 - 68 L N 123.220 - 69 S HN 8.810 - 69 S HA 4.690 - 69 S C 180.091 - 69 S CA 62.210 - 69 S CB 63.100 - 69 S N 115.410 - 70 K HN 7.350 - 70 K HA 4.240 - 70 K C 179.191 - 70 K CA 58.900 - 70 K CB 32.900 - 70 K CG 25.700 - 70 K N 120.080 - 71 T HN 7.930 - 71 T HA 4.040 - 71 T C 175.191 - 71 T CA 64.040 - 71 T CB 69.200 - 71 T N 110.320 - 72 F HN 7.670 - 72 F HA 5.010 - 72 F C 174.991 - 72 F CA 57.000 - 72 F CB 40.500 - 72 F N 118.690 - 73 I HN 7.040 - 73 I HA 3.730 - 73 I C 178.191 - 73 I CA 63.020 - 73 I CB 38.900 - 73 I N 120.790 - 74 I HN 8.940 - 74 I HA 4.690 - 74 I C 175.991 - 74 I CA 60.870 - 74 I CB 39.800 - 74 I N 120.090 - 75 G HN 7.550 - 75 G HA2 4.330 - 75 G HA3 4.490 - 75 G C 171.491 - 75 G CA 45.670 - 75 G N 111.110 - 76 E HN 9.160 - 76 E HA 5.350 - 76 E C 175.291 - 76 E CA 54.600 - 76 E CB 34.900 - 76 E CG 37.000 - 76 E N 118.920 - 77 L HN 9.080 - 77 L HA 4.750 - 77 L C 176.991 - 77 L CA 54.600 - 77 L CB 43.700 - 77 L CG 26.000 - 77 L N 123.340 - 78 H HN 9.200 - 78 H HA 3.810 - 78 H CA 56.750 - 78 H CB 32.100 - 78 H N 131.560 - 79 P HA 3.680 - 79 P C 178.291 - 79 P CA 65.670 - 79 P CB 32.400 - 79 P CG 27.300 - 80 D HN 11.250 - 80 D HA 4.490 - 80 D C 177.291 - 80 D CA 56.820 - 80 D CB 39.800 - 80 D CG 179.600 - 80 D N 121.360 - 81 D HN 8.350 - 81 D HA 5.040 - 81 D C 175.291 - 81 D CA 54.480 - 81 D CB 43.100 - 81 D CG 179.400 - 81 D N 119.060 - 82 R HN 7.110 - 82 R HA 4.160 - 82 R C 183.091 - 82 R CA 58.700 - 82 R CB 30.800 - 82 R CG 28.500 - 82 R N 124.700 - -S2 -3 0.870831291014 K -4 0.875238384296 Y -5 0.870571999057 Y -6 0.868749470061 T -7 0.868186977769 L -8 0.878210128051 E -9 0.878656780866 E -10 0.859662342142 I -11 0.829526198649 Q -12 0.788432928745 K -13 0.752327309265 H -14 0.734270462643 N -18 0.893888156224 S -19 0.907810219515 T -20 0.925403925182 W -21 0.922952637766 L -22 0.915664654562 I -23 0.90213589605 L -24 0.895049676585 H -25 0.885442369409 Y -26 0.863109541332 K -27 0.845483378547 V -28 0.829740532853 Y -29 0.843636886783 D -30 0.848339056808 L -31 0.852577621044 T -32 0.845668926658 K -33 0.853554130349 F -34 0.869614008036 L -35 0.889456366104 E -36 0.908872101155 E -37 0.93492541783 H -38 0.9462928868 P -39 0.947916348007 G -40 0.921468080357 G -41 0.901078681151 E -42 0.885052950915 E -43 0.883609781015 V -44 0.886785700506 L -45 0.887122351367 R -46 0.866109758992 E -47 0.837194913571 Q -48 0.807511917203 A -49 0.803633911713 G -50 0.819944578611 G -51 0.853559023649 D -52 0.890013698645 A -53 0.907495368422 T -54 0.915619625335 E -55 0.916048393871 N -56 0.921350885938 F -57 0.914008187502 E -58 0.903114715109 D -59 0.897922404621 V -60 0.896976687291 G -61 0.908210655444 H -62 0.9055571551 S -63 0.913106567763 T -64 0.914566182834 D -65 0.919947066336 A -66 0.91377072759 R -67 0.905031446786 E -68 0.895052415426 L -69 0.888138514261 S -70 0.866364856978 K -71 0.846772277572 T -72 0.832807572873 F -73 0.837443714939 I -74 0.849676131194 I -75 0.852252479581 G -76 0.867278650419 E -77 0.879056789572 L -78 0.906944114581 H -79 0.903931109464 P -80 0.900911800269 D -81 0.883138443734 D -82 0.881604904839 R - -pH -6.50 diff --git a/train_model/shifts/4821.tab b/train_model/shifts/4821.tab deleted file mode 100644 index b2f2c8c..0000000 --- a/train_model/shifts/4821.tab +++ /dev/null @@ -1,1008 +0,0 @@ -REMARK 23 D N 122.290 59.780 20.378 -REMARK 23 D HN 8.392 59.780 20.378 -REMARK 23 D CA 55.447 59.780 20.378 -REMARK 23 D HA 4.492 59.780 20.378 -REMARK 23 D CB 40.668 59.780 20.378 -REMARK 23 D C 176.883 59.780 20.378 -REMARK 24 M N 120.295 53.683 20.378 -REMARK 24 M HN 8.303 53.683 20.378 -REMARK 24 M CA 56.422 53.683 20.378 -REMARK 24 M HA 4.449 53.683 20.378 -REMARK 24 M CB 32.222 53.683 20.378 -REMARK 24 M C 177.494 53.683 20.378 -REMARK 25 T N 113.948 41.103 20.378 -REMARK 25 T HN 8.019 41.103 20.378 -REMARK 25 T CA 62.999 41.103 20.378 -REMARK 25 T HA 4.377 41.103 20.378 -REMARK 25 T CB 69.740 41.103 20.378 -REMARK 25 T C 175.525 41.103 20.378 -REMARK 50 L N 119.388 33.077 20.378 -REMARK 50 L HN 7.314 33.077 20.378 -REMARK 50 L CA 56.259 33.077 20.378 -REMARK 50 L HA 3.918 33.077 20.378 -REMARK 50 L CB 42.130 33.077 20.378 -REMARK 50 L CG 24.702 33.077 20.378 -REMARK 50 L C 177.392 33.077 20.378 -REMARK 51 Q N 115.514 45.980 20.378 -REMARK 51 Q HN 7.347 45.980 20.378 -REMARK 51 Q CA 55.610 45.980 20.378 -REMARK 51 Q HA 4.363 45.980 20.378 -REMARK 51 Q CB 28.527 45.980 20.378 -REMARK 51 Q CG 32.214 45.980 20.378 -REMARK 51 Q C 176.346 45.980 20.378 -REMARK 52 K N 119.961 50.763 20.378 -REMARK 52 K HN 7.638 50.763 20.378 -REMARK 52 K CA 53.904 50.763 20.378 -REMARK 52 K HA 4.599 50.763 20.378 -REMARK 52 K CB 34.659 50.763 20.378 -REMARK 52 K CG 27.625 50.763 20.378 -REMARK 52 K C 175.610 50.763 20.378 -REMARK 53 K N 121.004 47.760 20.378 -REMARK 53 K HN 8.683 47.760 20.378 -REMARK 53 K CA 54.599 47.760 20.378 -REMARK 53 K HA 4.507 47.760 20.378 -REMARK 53 K CB 30.400 47.760 20.378 -REMARK 54 P CA 66.166 44.010 20.378 -REMARK 54 P HA 3.420 44.010 20.378 -REMARK 54 P CB 31.492 44.010 20.378 -REMARK 54 P CG 24.347 44.010 20.378 -REMARK 54 P C 179.373 44.010 20.378 -REMARK 55 Q N 114.329 47.663 20.378 -REMARK 55 Q HN 8.972 47.663 20.378 -REMARK 55 Q CA 58.614 47.663 20.378 -REMARK 55 Q HA 4.050 47.663 20.378 -REMARK 55 Q CB 27.350 47.663 20.378 -REMARK 55 Q CG 32.335 47.663 20.378 -REMARK 55 Q C 176.657 47.663 20.378 -REMARK 56 E N 117.159 48.073 20.378 -REMARK 56 E HN 7.681 48.073 20.378 -REMARK 56 E CA 55.041 48.073 20.378 -REMARK 56 E HA 4.641 48.073 20.378 -REMARK 56 E CB 30.842 48.073 20.378 -REMARK 56 E CG 34.609 48.073 20.378 -REMARK 56 E C 177.081 48.073 20.378 -REMARK 57 S N 114.883 42.163 20.378 -REMARK 57 S HN 7.426 42.163 20.378 -REMARK 57 S CA 60.726 42.163 20.378 -REMARK 57 S HA 4.203 42.163 20.378 -REMARK 57 S CB 65.517 42.163 20.378 -REMARK 57 S C 175.185 42.163 20.378 -REMARK 58 G N 111.618 33.507 20.378 -REMARK 58 G HN 8.793 33.507 20.378 -REMARK 58 G CA 45.341 33.507 20.378 -REMARK 58 G HA2 4.084 33.507 20.378 -REMARK 58 G HA3 4.084 33.507 20.378 -REMARK 58 G C 175.185 33.507 20.378 -REMARK 151 Q N 121.799 34.097 20.378 -REMARK 151 Q HN 7.984 34.097 20.378 -REMARK 151 Q CA 56.584 34.097 20.378 -REMARK 151 Q HA 4.234 34.097 20.378 -REMARK 151 Q CB 28.812 34.097 20.378 -REMARK 151 Q CG 32.254 34.097 20.378 -REMARK 151 Q C 176.232 34.097 20.378 -REMARK 152 Q N 120.837 40.350 20.378 -REMARK 152 Q HN 8.206 40.350 20.378 -REMARK 152 Q CA 56.259 40.350 20.378 -REMARK 152 Q HA 4.267 40.350 20.378 -REMARK 152 Q CB 29.055 40.350 20.378 -REMARK 152 Q CG 32.254 40.350 20.378 -REMARK 152 Q C 176.600 40.350 20.378 -REMARK 153 I N 121.137 46.703 20.378 -REMARK 153 I HN 8.113 46.703 20.378 -REMARK 153 I CA 61.659 46.703 20.378 -REMARK 153 I HA 4.052 46.703 20.378 -REMARK 153 I CB 38.313 46.703 20.378 -REMARK 153 I C 176.911 46.703 20.378 -REMARK 154 N N 122.343 52.863 20.378 -REMARK 154 N HN 8.479 52.863 20.378 -REMARK 154 N CA 53.309 52.863 20.378 -REMARK 154 N HA 4.326 52.863 20.378 -REMARK 154 N CB 38.835 52.863 20.378 -REMARK 154 N C 175.327 52.863 20.378 -REMARK 155 D N 121.578 57.233 20.378 -REMARK 155 D HN 8.294 57.233 20.378 -REMARK 155 D CA 54.148 57.233 20.378 -REMARK 155 D HA 4.621 57.233 20.378 -REMARK 155 D CB 41.155 57.233 20.378 -REMARK 155 D C 176.232 57.233 20.378 - -DATA SEQUENCE MGSSHHHHHH SSGLVPRGSH MSDMTRDGLA NKALAVARTL ADSPEIRQGL -DATA SEQUENCE QKKPQESGIQ AIAEAVRKRN DLLFIVVTDM QSLRYSHPEA QRIGQPFKGD -DATA SEQUENCE DILKALNGEE NVAINRGFLA QALRVFTPIY DENHKQIGVV AIGLELSRVT -DATA SEQUENCE QQINDSR - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 12 S CA 58.614 - 12 S HA 4.477 - 12 S CB 63.649 - 13 G N 109.987 - 13 G HN 8.315 - 14 L CA 57.396 - 14 L CB 42.043 - 14 L CG 24.914 - 15 V N 113.796 - 15 V HN 8.587 - 16 P CA 62.959 - 16 P HA 4.327 - 16 P CB 31.735 - 16 P CG 27.269 - 17 R N 121.960 - 17 R HN 8.385 - 17 R CA 56.259 - 17 R CB 30.517 - 17 R CG 27.299 - 18 G N 109.856 - 18 G HN 8.433 - 18 G CA 44.773 - 20 H N 121.540 - 20 H HN 7.970 - 20 H CA 58.984 - 20 H CB 31.862 - 22 S CA 58.533 - 22 S HA 4.400 - 22 S CB 63.649 - 22 S C 176.430 - 26 R N 122.778 - 26 R HN 8.497 - 26 R CA 58.696 - 26 R HA 3.902 - 26 R CB 29.949 - 26 R CG 27.188 - 26 R C 177.336 - 27 D N 118.564 - 27 D HN 8.392 - 27 D CA 56.016 - 27 D HA 4.422 - 27 D CB 40.749 - 27 D C 178.185 - 28 G N 108.391 - 28 G HN 8.154 - 28 G CA 46.758 - 28 G HA2 3.827 - 28 G HA3 3.966 - 28 G C 176.996 - 29 L N 123.561 - 29 L HN 8.210 - 29 L CA 57.640 - 29 L HA 4.041 - 29 L CB 41.805 - 29 L CG 25.807 - 29 L C 179.203 - 30 A N 121.543 - 30 A HN 8.568 - 30 A CA 55.204 - 30 A HA 3.966 - 30 A CB 18.174 - 30 A C 179.317 - 31 N N 115.768 - 31 N HN 8.195 - 31 N CA 56.097 - 31 N HA 4.438 - 31 N CB 37.907 - 31 N C 178.581 - 32 K N 122.372 - 32 K HN 7.791 - 32 K CA 59.284 - 32 K HA 4.309 - 32 K CB 32.141 - 32 K CG 24.670 - 32 K C 173.912 - 33 A N 122.091 - 33 A HN 8.046 - 33 A CA 55.122 - 33 A HA 3.891 - 33 A CB 18.011 - 33 A C 179.543 - 34 L N 120.498 - 34 L HN 8.890 - 34 L CA 57.721 - 34 L HA 3.795 - 34 L CB 41.805 - 34 L CG 27.430 - 34 L C 178.553 - 35 A N 121.628 - 35 A HN 7.713 - 35 A CA 55.366 - 35 A HA 4.084 - 35 A CB 17.362 - 35 A C 181.156 - 36 V N 119.517 - 36 V HN 7.306 - 36 V CA 65.842 - 36 V HA 3.537 - 36 V CB 31.167 - 36 V C 178.241 - 37 A N 123.745 - 37 A HN 8.317 - 37 A CA 55.330 - 37 A HA 3.698 - 37 A CB 17.362 - 37 A C 178.807 - 38 R N 116.978 - 38 R HN 8.957 - 38 R CA 59.426 - 38 R HA 3.875 - 38 R CB 30.842 - 38 R C 179.090 - 39 T N 115.909 - 39 T HN 7.665 - 39 T CA 66.491 - 39 T HA 4.277 - 39 T CB 68.927 - 39 T C 177.619 - 40 L N 123.419 - 40 L HN 7.863 - 40 L CA 57.721 - 40 L HA 4.061 - 40 L CB 41.943 - 40 L CG 25.981 - 40 L C 178.666 - 41 A N 119.869 - 41 A HN 8.408 - 41 A CA 54.473 - 41 A HA 3.787 - 41 A CB 18.823 - 41 A C 177.704 - 42 D N 115.912 - 42 D HN 7.237 - 42 D CA 53.092 - 42 D HA 4.925 - 42 D CB 41.723 - 42 D C 176.261 - 43 S N 116.998 - 43 S HN 7.579 - 43 S CA 55.330 - 43 S HA 4.891 - 43 S CB 63.125 - 44 P CA 64.867 - 44 P HA 4.245 - 44 P CB 31.816 - 44 P CG 27.675 - 44 P C 178.694 - 45 E N 116.682 - 45 E HN 8.785 - 45 E CA 59.914 - 45 E HA 3.978 - 45 E CB 29.137 - 45 E CG 36.932 - 45 E C 180.194 - 46 I N 122.163 - 46 I HN 7.295 - 46 I CA 61.944 - 46 I HA 3.765 - 46 I CB 35.227 - 46 I C 176.572 - 47 R N 118.207 - 47 R HN 7.523 - 47 R CA 60.482 - 47 R HA 3.666 - 47 R CB 30.030 - 47 R CG 28.162 - 47 R C 179.175 - 48 Q N 115.465 - 48 Q HN 8.380 - 48 Q CA 57.883 - 48 Q HA 4.061 - 48 Q CB 28.161 - 48 Q CG 34.083 - 48 Q C 180.024 - 49 G N 109.112 - 49 G HN 7.825 - 49 G CA 47.408 - 49 G HA2 3.742 - 49 G HA3 4.092 - 49 G C 175.355 - 59 I N 121.614 - 59 I HN 8.298 - 59 I CA 65.517 - 59 I HA 3.574 - 59 I CB 36.608 - 59 I C 176.430 - 60 Q N 123.384 - 60 Q HN 8.550 - 60 Q CA 59.102 - 60 Q HA 4.466 - 60 Q CB 26.700 - 60 Q CG 30.355 - 60 Q C 177.336 - 61 A N 118.764 - 61 A HN 7.803 - 61 A CA 54.960 - 61 A HA 4.106 - 61 A CB 18.093 - 61 A C 181.495 - 62 I N 119.331 - 62 I HN 7.104 - 62 I CA 64.136 - 62 I HA 3.776 - 62 I CB 38.962 - 62 I C 177.506 - 63 A N 121.805 - 63 A HN 9.061 - 63 A CA 55.691 - 63 A HA 3.698 - 63 A CB 18.093 - 63 A C 179.826 - 64 E N 115.732 - 64 E HN 8.803 - 64 E CA 57.965 - 64 E HA 4.280 - 64 E CB 30.273 - 64 E CG 37.257 - 64 E C 178.694 - 65 A N 122.282 - 65 A HN 7.408 - 65 A CA 55.204 - 65 A HA 4.138 - 65 A CB 17.849 - 65 A C 181.410 - 66 V N 119.628 - 66 V HN 8.060 - 66 V CA 66.085 - 66 V HA 3.442 - 66 V CB 31.248 - 66 V C 178.751 - 67 R N 124.819 - 67 R HN 9.024 - 67 R CA 60.320 - 67 R HA 3.612 - 67 R CB 29.543 - 67 R CG 27.970 - 67 R C 178.807 - 68 K N 118.555 - 68 K HN 8.246 - 68 K CA 59.183 - 68 K HA 4.083 - 68 K CB 32.304 - 68 K CG 25.320 - 68 K C 180.109 - 69 R N 118.691 - 69 R HN 7.708 - 69 R CA 58.290 - 69 R HA 4.137 - 69 R CB 30.192 - 69 R CG 27.025 - 69 R C 176.911 - 70 N N 113.046 - 70 N HN 7.243 - 70 N CA 53.417 - 70 N HA 4.728 - 70 N CB 41.155 - 70 N C 172.639 - 71 D N 120.295 - 71 D HN 7.814 - 71 D CA 54.960 - 71 D HA 4.345 - 71 D CB 39.369 - 71 D C 174.223 - 72 L N 115.835 - 72 L HN 7.604 - 72 L CA 53.255 - 72 L HA 4.578 - 72 L CB 43.185 - 72 L CG 25.888 - 72 L C 176.261 - 73 L N 124.031 - 73 L HN 7.978 - 73 L CA 57.153 - 73 L HA 4.356 - 73 L CB 42.698 - 73 L CG 28.243 - 73 L C 177.166 - 74 F N 104.778 - 74 F HN 6.953 - 74 F CA 56.304 - 74 F HA 4.368 - 74 F CB 40.145 - 75 I CA 62.999 - 75 I HA 4.647 - 75 I CB 39.287 - 75 I C 175.582 - 76 V N 135.590 - 76 V HN 10.342 - 76 V CA 60.888 - 76 V HA 4.457 - 76 V CB 35.552 - 76 V C 173.459 - 77 V N 130.343 - 77 V HN 7.683 - 77 V CA 59.989 - 77 V HA 5.045 - 77 V CB 32.623 - 77 V C 175.808 - 78 T N 119.761 - 78 T HN 9.711 - 78 T CA 59.426 - 78 T HA 6.000 - 78 T CB 71.039 - 78 T C 174.082 - 79 D N 117.955 - 79 D HN 7.661 - 79 D CA 52.443 - 79 D HA 5.050 - 79 D CB 41.480 - 79 D C 179.996 - 80 M N 114.025 - 80 M HN 7.835 - 80 M CA 54.473 - 80 M HA 4.663 - 80 M CB 27.918 - 80 M CG 31.573 - 80 M C 177.732 - 81 Q N 119.730 - 81 Q HN 8.366 - 81 Q CA 55.122 - 81 Q HA 4.520 - 81 Q CB 28.568 - 81 Q CG 34.821 - 81 Q C 176.204 - 82 S N 111.425 - 82 S HN 7.777 - 82 S CA 59.995 - 82 S HA 4.342 - 82 S CB 62.756 - 82 S C 172.384 - 83 L N 122.844 - 83 L HN 8.677 - 83 L CA 55.204 - 83 L HA 4.138 - 83 L CB 40.911 - 83 L CG 24.914 - 83 L C 178.043 - 84 R N 117.763 - 84 R HN 8.232 - 84 R CA 57.472 - 84 R HA 4.584 - 84 R CB 30.999 - 84 R CG 28.782 - 84 R C 178.241 - 85 Y N 123.169 - 85 Y HN 10.629 - 85 Y CA 58.858 - 85 Y HA 4.302 - 85 Y CB 38.475 - 85 Y C 173.827 - 86 S N 110.256 - 86 S HN 7.836 - 86 S CA 58.208 - 86 S HA 4.978 - 86 S CB 66.573 - 86 S C 172.894 - 87 H N 116.984 - 87 H HN 9.029 - 87 H CA 58.009 - 87 H HA 4.443 - 87 H CB 31.618 - 88 P CA 65.024 - 88 P HA 4.313 - 88 P CB 27.751 - 88 P CG 32.055 - 88 P C 178.043 - 89 E N 121.673 - 89 E HN 11.724 - 89 E CA 54.716 - 89 E HA 4.457 - 89 E CB 28.324 - 89 E CG 36.253 - 89 E C 175.780 - 90 A N 127.361 - 90 A HN 8.333 - 90 A CA 54.433 - 90 A HA 3.887 - 90 A CB 17.652 - 90 A C 179.543 - 91 Q N 117.744 - 91 Q HN 9.176 - 91 Q CA 57.315 - 91 Q HA 4.149 - 91 Q CB 26.538 - 91 Q CG 32.791 - 91 Q C 176.063 - 92 R N 117.754 - 92 R HN 8.142 - 92 R CA 55.853 - 92 R HA 3.912 - 92 R CB 27.675 - 92 R CG 36.171 - 92 R C 177.421 - 93 I N 122.609 - 93 I HN 7.332 - 93 I CA 63.887 - 93 I HA 3.318 - 93 I CB 37.089 - 93 I C 176.968 - 94 G N 115.578 - 94 G HN 10.014 - 94 G CA 44.647 - 94 G HA2 4.337 - 94 G HA3 3.252 - 94 G C 172.413 - 95 Q N 118.089 - 95 Q HN 7.591 - 95 Q CA 52.244 - 95 Q HA 4.783 - 95 Q CB 27.964 - 96 P CA 63.649 - 96 P HA 4.352 - 96 P CB 31.816 - 96 P CG 27.993 - 96 P C 177.308 - 97 F N 120.325 - 97 F HN 8.545 - 97 F CA 51.793 - 97 F HA 4.708 - 97 F CB 41.805 - 97 F C 173.063 - 98 K N 117.153 - 98 K HN 8.441 - 98 K CA 55.041 - 98 K HA 4.916 - 98 K CB 33.440 - 98 K C 172.780 - 99 G N 115.309 - 99 G HN 8.270 - 99 G CA 44.484 - 99 G HA2 4.271 - 99 G HA3 3.576 - 99 G C 174.761 - 100 D N 128.201 - 100 D HN 8.893 - 100 D CA 54.873 - 100 D HA 4.475 - 100 D CB 39.526 - 100 D C 176.883 - 101 D N 119.730 - 101 D HN 10.380 - 101 D CA 53.904 - 101 D HA 3.918 - 101 D CB 36.526 - 101 D C 175.780 - 102 I N 115.532 - 102 I HN 6.555 - 102 I CA 61.700 - 102 I HA 2.861 - 102 I CB 37.826 - 102 I C 176.657 - 103 L N 122.341 - 103 L HN 7.183 - 103 L CA 58.458 - 103 L HA 3.678 - 103 L CB 40.004 - 103 L CG 27.357 - 103 L C 180.024 - 104 K N 117.382 - 104 K HN 7.698 - 104 K CA 59.102 - 104 K HA 3.875 - 104 K CB 32.953 - 104 K CG 24.914 - 104 K C 178.355 - 105 A N 119.997 - 105 A HN 6.489 - 105 A CA 52.767 - 105 A HA 5.178 - 105 A CB 19.311 - 105 A C 181.326 - 106 L N 121.438 - 106 L HN 7.784 - 106 L CA 56.584 - 106 L HA 3.842 - 106 L CB 41.074 - 106 L CG 26.294 - 106 L C 175.921 - 107 N N 115.665 - 107 N HN 7.166 - 107 N CA 52.280 - 107 N HA 4.882 - 107 N CB 39.531 - 107 N C 175.808 - 108 G N 107.333 - 108 G HN 7.622 - 108 G CA 45.762 - 108 G HA2 4.159 - 108 G HA3 3.677 - 108 G C 173.686 - 109 E N 119.461 - 109 E HN 7.511 - 109 E CA 54.479 - 109 E HA 5.054 - 109 E CB 32.694 - 109 E CG 36.344 - 109 E C 175.040 - 110 E N 116.393 - 110 E HN 8.174 - 110 E CA 56.087 - 110 E HA 4.638 - 110 E CB 31.624 - 110 E CG 37.519 - 110 E C 173.914 - 111 N N 121.815 - 111 N HN 8.052 - 111 N CA 51.549 - 111 N HA 5.296 - 111 N CB 41.967 - 111 N C 172.582 - 112 V N 123.949 - 112 V HN 7.493 - 112 V CA 61.213 - 112 V HA 5.335 - 112 V CB 35.065 - 112 V C 174.761 - 113 A N 131.178 - 113 A HN 9.909 - 113 A CA 51.793 - 113 A HA 4.717 - 113 A CB 23.858 - 113 A C 175.016 - 114 I N 120.147 - 114 I HN 8.371 - 114 I CA 59.995 - 114 I HA 5.279 - 114 I CB 38.475 - 114 I C 176.374 - 115 N N 125.489 - 115 N HN 8.822 - 115 N CA 51.351 - 115 N HA 4.974 - 115 N CB 41.363 - 115 N C 180.056 - 116 R N 112.042 - 116 R HN 7.252 - 116 R CA 54.698 - 116 R HA 4.909 - 116 R CB 33.425 - 116 R CG 23.991 - 116 R C 174.042 - 117 G N 113.917 - 117 G HN 7.055 - 117 G CA 44.723 - 117 G HA2 3.728 - 117 G HA3 3.934 - 117 G C 177.062 - 118 F N 126.313 - 118 F HN 9.240 - 118 F CA 57.549 - 118 F HA 4.322 - 118 F CB 40.297 - 118 F C 177.216 - 119 L N 126.165 - 119 L HN 10.206 - 119 L CA 52.767 - 119 L HA 4.567 - 119 L CB 42.292 - 119 L CG 30.243 - 120 A N 118.475 - 120 A HN 7.275 - 120 A CA 51.712 - 120 A HA 4.106 - 120 A CB 20.366 - 120 A C 175.497 - 121 Q N 117.855 - 121 Q HN 8.308 - 121 Q CA 57.640 - 121 Q HA 4.021 - 121 Q CB 28.162 - 121 Q CG 33.522 - 121 Q C 176.544 - 122 A N 129.299 - 122 A HN 8.885 - 122 A CA 50.864 - 122 A HA 5.120 - 122 A CB 22.361 - 122 A C 175.214 - 123 L N 123.243 - 123 L HN 8.565 - 123 L CA 54.355 - 123 L HA 4.711 - 123 L CB 43.266 - 123 L CG 26.051 - 124 R N 129.631 - 124 R HN 9.663 - 124 R CA 54.635 - 124 R HA 5.178 - 124 R CB 32.953 - 124 R CG 27.025 - 124 R C 174.252 - 125 V N 114.039 - 125 V HN 8.882 - 125 V CA 57.476 - 125 V HA 5.529 - 125 V CB 33.206 - 125 V C 173.969 - 126 F N 117.555 - 126 F HN 8.524 - 126 F CA 55.167 - 126 F HA 5.618 - 126 F CB 44.286 - 126 F C 175.666 - 127 T N 114.869 - 127 T HN 8.770 - 127 T CA 58.091 - 127 T HA 5.265 - 127 T CB 70.839 - 128 P CA 62.675 - 128 P HA 4.620 - 128 P CB 33.359 - 128 P CG 27.106 - 128 P C 173.601 - 129 I N 118.041 - 129 I HN 7.518 - 129 I CA 60.076 - 129 I HA 4.159 - 129 I CB 39.739 - 129 I C 174.987 - 130 Y N 127.530 - 130 Y HN 9.327 - 130 Y CA 56.665 - 130 Y HA 5.135 - 130 Y CB 42.211 - 130 Y C 175.723 - 131 D N 119.629 - 131 D HN 8.822 - 131 D CA 51.793 - 131 D HA 4.539 - 131 D CB 40.830 - 131 D C 178.439 - 132 E N 117.922 - 132 E HN 9.442 - 132 E CA 58.533 - 132 E HA 4.052 - 132 E CB 28.568 - 132 E CG 35.714 - 132 E C 176.713 - 133 N N 118.557 - 133 N HN 8.434 - 133 N CA 52.524 - 133 N HA 4.867 - 133 N CB 38.962 - 133 N C 174.789 - 134 H N 116.637 - 134 H HN 8.339 - 134 H CA 58.127 - 134 H HA 3.752 - 134 H CB 27.269 - 134 H C 173.205 - 135 K N 121.591 - 135 K HN 8.557 - 135 K CA 54.798 - 135 K HA 4.575 - 135 K CB 32.466 - 135 K CG 24.427 - 135 K C 176.798 - 136 Q N 128.671 - 136 Q HN 9.196 - 136 Q CA 57.315 - 136 Q HA 4.243 - 136 Q CB 26.340 - 136 Q CG 34.659 - 136 Q C 176.770 - 137 I N 118.392 - 137 I HN 8.927 - 137 I CA 61.213 - 137 I HA 4.510 - 137 I CB 40.099 - 137 I C 175.270 - 138 G N 109.115 - 138 G HN 7.377 - 138 G CA 46.515 - 138 G HA2 4.602 - 138 G HA3 3.567 - 138 G C 172.299 - 139 V N 124.410 - 139 V HN 8.653 - 139 V CA 61.700 - 139 V HA 4.422 - 139 V CB 37.257 - 139 V C 174.082 - 140 V N 124.049 - 140 V HN 8.912 - 140 V CA 62.593 - 140 V HA 4.345 - 140 V CB 33.278 - 140 V C 172.696 - 141 A N 131.818 - 141 A HN 9.095 - 141 A CA 48.870 - 141 A HA 5.245 - 141 A CB 23.127 - 141 A C 176.063 - 142 I N 123.134 - 142 I HN 8.897 - 142 I CA 59.146 - 142 I HA 4.392 - 142 I CB 39.901 - 143 G CA 43.992 - 143 G HA2 4.967 - 143 G HA3 2.195 - 143 G C 171.394 - 144 L N 123.780 - 144 L HN 8.994 - 144 L CA 53.255 - 144 L HA 4.647 - 144 L CB 44.322 - 144 L CG 27.158 - 144 L C 175.497 - 145 E N 126.183 - 145 E HN 9.348 - 145 E CA 58.127 - 145 E HA 3.943 - 145 E CB 30.273 - 145 E CG 36.120 - 145 E C 177.449 - 146 L N 130.308 - 146 L HN 8.606 - 146 L CA 55.742 - 146 L HA 4.020 - 146 L CB 41.525 - 146 L C 178.751 - 147 S N 114.285 - 147 S HN 8.698 - 147 S CA 60.238 - 147 S HA 3.891 - 147 S CB 62.269 - 147 S C 175.780 - 148 R N 120.568 - 148 R HN 7.470 - 148 R CA 57.153 - 148 R HA 4.334 - 148 R CB 30.436 - 148 R CG 27.401 - 148 R C 177.591 - 149 V N 118.055 - 149 V HN 7.736 - 149 V CA 63.405 - 149 V HA 3.988 - 149 V CB 31.735 - 149 V C 176.685 - 150 T N 114.538 - 150 T HN 8.087 - 150 T CA 63.730 - 150 T HA 4.170 - 150 T CB 69.171 - 150 T C 174.987 - 156 S N 116.415 - 156 S HN 8.143 - 156 S CA 58.127 - 156 S HA 4.427 - 156 S CB 63.730 - 156 S C 173.742 - 157 R N 128.704 - 157 R HN 7.889 - 157 R CA 56.873 - 157 R HA 4.174 - 157 R CB 30.644 - 157 R CG 30.906 - -S2 -12 0.517485621967 S -13 0.578635201828 G -14 0.697708993089 L -15 0.693813217112 V -16 0.585722917363 P -17 0.540508990154 R -18 0.578010511149 G -20 0.803364135277 H -22 0.748402386275 S -26 0.831123854895 R -27 0.846554597293 D -28 0.839174488696 G -29 0.84829956321 L -30 0.853859936306 A -31 0.867659041324 N -32 0.865723537452 K -33 0.871730557236 A -34 0.878660190337 L -35 0.891040547477 A -36 0.895891947677 V -37 0.897912690824 A -38 0.893622105805 R -39 0.880510958762 T -40 0.848346907672 L -41 0.821626288891 A -42 0.801213997296 D -43 0.820747786168 S -44 0.837230406136 P -45 0.874309949857 E -46 0.882090059988 I -47 0.896109433944 R -48 0.872774986077 Q -49 0.841008834602 G -59 0.880415342304 I -60 0.876454795913 Q -61 0.884309641411 A -62 0.884527245617 I -63 0.892257507673 A -64 0.890207934631 E -65 0.899734262153 A -66 0.903636466411 V -67 0.902038360338 R -68 0.881083130678 K -69 0.850829131102 R -70 0.836543282979 N -71 0.82384480987 D -72 0.831751761569 L -73 0.839252047403 L -74 0.871961591082 F -75 0.897177534649 I -76 0.918818459803 V -77 0.921774755782 V -78 0.919462034261 T -79 0.888229070678 D -80 0.849234836482 M -81 0.787671321974 Q -82 0.774906828098 S -83 0.773078684686 L -84 0.814340577176 R -85 0.840094156666 Y -86 0.866283420669 S -87 0.871176841569 H -88 0.853870608486 P -89 0.824875392006 E -90 0.80490928263 A -91 0.805255192078 Q -92 0.827625356343 R -93 0.847183113154 I -94 0.835600365812 G -95 0.828248565969 Q -96 0.834512439012 P -97 0.869627543839 F -98 0.885850067625 K -99 0.875846144564 G -100 0.871235110697 D -101 0.877941447011 D -102 0.897606723452 I -103 0.907946158936 L -104 0.903004409064 K -105 0.886984939793 A -106 0.827319992012 L -107 0.791314784468 N -108 0.768247189991 G -109 0.802543885684 E -110 0.837760718096 E -111 0.879085818435 N -112 0.894259788002 V -113 0.896854283991 A -114 0.897197682619 I -115 0.896563355846 N -116 0.892297383703 R -117 0.874842691081 G -118 0.859042998309 F -119 0.845854930036 L -120 0.847850097192 A -121 0.849984486226 Q -122 0.871195398599 A -123 0.893211045881 L -124 0.92076627672 R -125 0.930007692267 V -126 0.917815693285 F -127 0.887592198739 T -128 0.855490146678 P -129 0.834897893145 I -130 0.836323400181 Y -131 0.82503734071 D -132 0.828400704527 E -133 0.812408532721 N -134 0.825668811009 H -135 0.803503757841 K -136 0.81432508983 Q -137 0.820022202949 I -138 0.852023312175 G -139 0.870023571573 V -140 0.882587374135 V -141 0.903475188817 A -142 0.910543733369 I -143 0.916149064639 G -144 0.889553621311 L -145 0.865133958695 E -146 0.826400115996 L -147 0.794783328455 S -148 0.744117363228 R -149 0.711971862715 V -150 0.699210078624 T -156 0.534762930232 S -157 0.516124742286 R - -pH -6.50 diff --git a/train_model/shifts/4829.tab b/train_model/shifts/4829.tab deleted file mode 100644 index 8d7c4b3..0000000 --- a/train_model/shifts/4829.tab +++ /dev/null @@ -1,568 +0,0 @@ -REMARK 67 S HN 8.597 61.103 37.406 -REMARK 67 S HA 4.467 61.103 37.406 -REMARK 67 S CA 57.863 61.103 37.406 -REMARK 67 S CB 63.461 61.103 37.406 -REMARK 67 S N 116.862 61.103 37.406 -REMARK 68 Q HN 8.493 65.930 37.406 -REMARK 68 Q HA 4.269 65.930 37.406 -REMARK 68 Q CA 56.349 65.930 37.406 -REMARK 68 Q CB 28.336 65.930 37.406 -REMARK 68 Q CG 31.459 65.930 37.406 -REMARK 68 Q N 122.288 65.930 37.406 -REMARK 69 E HN 8.367 69.420 37.406 -REMARK 69 E HA 4.022 69.420 37.406 -REMARK 69 E CA 56.479 69.420 37.406 -REMARK 69 E CB 29.169 69.420 37.406 -REMARK 69 E N 119.830 69.420 37.406 -REMARK 70 E HN 7.992 71.580 37.406 -REMARK 70 E HA 4.749 71.580 37.406 -REMARK 70 E CA 53.591 71.580 37.406 -REMARK 70 E CB 29.929 71.580 37.406 -REMARK 70 E CG 33.880 71.580 37.406 -REMARK 70 E N 121.632 71.580 37.406 -REMARK 71 P HA 4.411 69.130 37.406 -REMARK 71 P CA 63.994 69.130 37.406 -REMARK 71 P CB 31.684 69.130 37.406 -REMARK 71 P CG 24.984 69.130 37.406 -REMARK 72 G HN 8.760 61.887 37.406 -REMARK 72 G HA2 4.055 61.887 37.406 -REMARK 72 G HA3 3.936 61.887 37.406 -REMARK 72 G CA 45.204 61.887 37.406 -REMARK 72 G N 109.401 61.887 37.406 -REMARK 96 R HN 8.404 62.040 37.406 -REMARK 96 R HA 4.620 62.040 37.406 -REMARK 96 R CA 53.622 62.040 37.406 -REMARK 96 R CB 31.018 62.040 37.406 -REMARK 96 R N 124.316 62.040 37.406 -REMARK 97 P HA 4.321 66.353 37.406 -REMARK 97 P CA 63.326 66.353 37.406 -REMARK 97 P CB 31.065 66.353 37.406 -REMARK 98 R HN 7.820 69.937 37.406 -REMARK 98 R HA 4.165 69.937 37.406 -REMARK 98 R CA 57.258 69.937 37.406 -REMARK 98 R CB 32.228 69.937 37.406 -REMARK 98 R N 125.520 69.937 37.406 - -DATA SEQUENCE DSKPPYSYAQ LIVQAITMAP DKQLTLNGIY THITKNYPYY RTADKGWQNS -DATA SEQUENCE IRHNLSLNRY FIKVPRSQEE PGKGSFWRID PASESKLIEQ AFRKRRPR - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 D HN 8.436 - 1 D HA 4.492 - 1 D CA 54.005 - 1 D CB 40.599 - 1 D N 122.214 - 2 S HN 8.070 - 2 S HA 4.443 - 2 S CA 57.296 - 2 S CB 63.841 - 2 S N 115.855 - 3 K HN 8.086 - 3 K HA 2.822 - 3 K CA 54.095 - 3 K CB 32.289 - 3 K CG 23.575 - 3 K N 126.720 - 5 P HA 4.467 - 5 P CA 62.599 - 5 P CB 28.207 - 6 Y HN 7.084 - 6 Y HA 5.043 - 6 Y CA 55.350 - 6 Y CB 41.884 - 6 Y N 117.234 - 7 S HN 9.691 - 7 S HA 4.430 - 7 S CA 56.189 - 7 S CB 65.094 - 7 S N 120.855 - 8 Y HN 8.302 - 8 Y HA 4.313 - 8 Y CA 62.009 - 8 Y CB 36.697 - 8 Y N 118.625 - 9 A HN 8.559 - 9 A HA 4.199 - 9 A CA 55.932 - 9 A CB 16.909 - 9 A N 119.506 - 10 Q HN 7.747 - 10 Q HA 3.876 - 10 Q CA 59.495 - 10 Q CB 29.126 - 10 Q N 116.391 - 11 L HN 8.134 - 11 L HA 3.595 - 11 L CA 57.733 - 11 L CB 41.154 - 11 L N 118.448 - 12 I HN 7.972 - 12 I HA 3.344 - 12 I CA 65.815 - 12 I CB 36.486 - 12 I N 119.088 - 13 V HN 8.171 - 13 V HA 3.520 - 13 V CA 67.141 - 13 V CB 31.744 - 13 V N 119.298 - 14 Q HN 8.457 - 14 Q HA 3.467 - 14 Q CA 58.859 - 14 Q CB 26.852 - 14 Q N 119.439 - 15 A HN 7.369 - 15 A HA 2.244 - 15 A CA 54.257 - 15 A CB 18.860 - 15 A N 117.681 - 16 I HN 8.363 - 16 I HA 3.300 - 16 I CA 66.147 - 16 I N 116.756 - 17 T HN 8.203 - 17 T HA 4.029 - 17 T CA 65.384 - 17 T CB 68.839 - 17 T N 109.197 - 18 M HN 7.294 - 18 M HA 4.551 - 18 M CA 55.187 - 18 M CB 32.010 - 18 M CG 32.846 - 18 M N 117.875 - 19 A HN 7.494 - 19 A HA 4.733 - 19 A CA 50.198 - 19 A CB 18.069 - 19 A N 126.792 - 20 P HA 4.365 - 21 D HN 8.604 - 21 D HA 4.663 - 21 D CA 53.696 - 21 D CB 39.853 - 21 D N 115.015 - 22 K HN 8.286 - 22 K HA 4.364 - 22 K CA 56.332 - 22 K CB 28.623 - 22 K CG 24.725 - 22 K N 114.143 - 23 Q HN 6.961 - 23 Q HA 5.488 - 23 Q CA 53.378 - 23 Q CB 30.958 - 23 Q CG 30.534 - 23 Q N 108.933 - 24 L HN 8.744 - 24 L HA 5.142 - 24 L CA 53.733 - 24 L CB 50.503 - 24 L CG 24.664 - 24 L N 120.629 - 25 T HN 8.280 - 25 T HA 5.019 - 25 T CA 59.859 - 25 T CB 70.940 - 25 T N 111.847 - 26 L HN 9.338 - 26 L HA 3.674 - 26 L CA 58.250 - 26 L CB 40.715 - 26 L CG 24.967 - 26 L N 122.249 - 27 N HN 8.253 - 27 N HA 4.377 - 27 N CA 56.254 - 27 N CB 37.749 - 27 N N 114.125 - 28 G HN 8.241 - 28 G HA2 4.003 - 28 G HA3 4.003 - 28 G CA 46.982 - 28 G N 110.962 - 29 I HN 8.332 - 29 I HA 3.597 - 29 I CA 66.196 - 29 I CB 37.796 - 29 I N 126.927 - 30 Y HN 8.322 - 30 Y HA 4.791 - 30 Y CA 58.361 - 30 Y CB 36.097 - 30 Y N 118.405 - 31 T HN 8.672 - 31 T HA 4.104 - 31 T CA 66.381 - 31 T CB 68.717 - 31 T N 114.826 - 32 H HN 8.113 - 32 H HA 4.142 - 32 H CA 61.108 - 32 H CB 30.924 - 32 H N 121.729 - 33 I HN 8.436 - 33 I HA 3.866 - 33 I CA 66.890 - 33 I CB 37.675 - 33 I N 120.167 - 34 T HN 8.720 - 34 T HA 4.077 - 34 T CA 65.528 - 34 T CB 68.657 - 34 T N 111.705 - 35 K HN 8.217 - 35 K HA 4.044 - 35 K CA 59.003 - 35 K CB 32.193 - 35 K CG 24.664 - 35 K N 121.193 - 36 N HN 7.460 - 36 N HA 4.287 - 36 N CA 55.367 - 36 N CB 40.295 - 36 N N 114.337 - 37 Y HN 8.522 - 37 Y HA 5.184 - 37 Y CA 55.235 - 37 Y CB 38.522 - 37 Y N 118.223 - 39 Y HN 8.601 - 39 Y HA 3.917 - 39 Y CA 61.032 - 39 Y CB 40.216 - 39 Y N 120.048 - 40 Y HN 8.092 - 40 Y HA 3.741 - 40 Y CA 60.123 - 40 Y CB 36.525 - 40 Y N 114.934 - 41 R HN 8.137 - 41 R HA 4.432 - 41 R CA 57.419 - 41 R N 120.300 - 45 K HN 8.531 - 45 K HA 3.964 - 45 K CA 57.308 - 45 K CB 31.865 - 45 K N 121.889 - 46 G HN 8.975 - 46 G HA2 4.149 - 46 G HA3 3.868 - 46 G CA 47.333 - 46 G N 112.055 - 47 W HN 8.222 - 47 W HA 4.370 - 47 W CA 58.858 - 47 W CB 27.266 - 47 W N 121.710 - 48 Q CA 58.635 - 49 N HN 7.676 - 49 N HA 4.396 - 49 N CA 55.532 - 49 N CB 36.640 - 49 N N 120.949 - 50 S HN 7.847 - 50 S HA 4.247 - 50 S CA 62.265 - 50 S CB 61.512 - 50 S N 117.897 - 51 I HN 7.977 - 51 I HA 3.628 - 51 I CA 62.746 - 51 I CB 34.201 - 51 I N 124.573 - 52 R HN 7.470 - 52 R HA 3.676 - 52 R CA 60.048 - 52 R CB 29.505 - 52 R CG 27.630 - 52 R N 118.806 - 53 H HN 8.315 - 53 H HA 4.326 - 53 H CA 58.636 - 53 H CB 30.474 - 53 H N 118.060 - 54 N HN 7.986 - 54 N HA 4.251 - 54 N CA 57.108 - 54 N CB 40.142 - 54 N N 117.244 - 55 L HN 7.759 - 55 L HA 3.837 - 55 L CA 57.229 - 55 L CB 40.519 - 55 L CG 24.648 - 55 L N 120.423 - 56 S HN 7.164 - 56 S HA 4.422 - 56 S CA 59.862 - 56 S CB 63.421 - 56 S N 109.430 - 57 L HN 7.548 - 57 L HA 4.348 - 57 L CA 55.529 - 57 L CB 43.487 - 57 L CG 26.419 - 57 L N 120.106 - 58 N HN 7.544 - 58 N HA 4.667 - 58 N CA 52.975 - 58 N CB 39.248 - 58 N N 117.225 - 59 R HN 8.450 - 59 R HA 4.324 - 59 R CA 56.976 - 59 R CB 28.496 - 59 R CG 26.419 - 59 R N 121.370 - 60 Y HN 7.215 - 60 Y HA 4.521 - 60 Y CA 56.561 - 60 Y CB 36.550 - 60 Y N 115.108 - 61 F HN 7.729 - 61 F HA 5.765 - 61 F CA 55.644 - 61 F CB 39.407 - 61 F N 119.688 - 62 I HN 9.438 - 62 I HA 4.711 - 62 I CA 58.862 - 62 I CB 41.063 - 62 I N 121.645 - 63 K HN 8.298 - 63 K HA 3.952 - 63 K CA 54.960 - 63 K CB 31.797 - 63 K CG 24.120 - 63 K N 126.483 - 64 V HN 8.711 - 64 V HA 4.294 - 64 V CA 59.357 - 64 V CB 32.834 - 64 V N 128.230 - 65 P HA 4.419 - 65 P CA 62.743 - 65 P CB 31.383 - 65 P CG 29.566 - 66 R HN 8.304 - 66 R HA 4.327 - 66 R CA 55.961 - 66 R CB 30.417 - 66 R CG 24.725 - 66 R N 121.881 - 73 K HN 7.858 - 73 K HA 4.443 - 73 K CA 55.855 - 73 K CB 32.561 - 73 K CG 24.725 - 73 K N 120.070 - 74 G HN 8.198 - 74 G HA2 4.017 - 74 G HA3 4.017 - 74 G CA 44.353 - 74 G N 108.638 - 75 S HN 8.042 - 75 S HA 4.522 - 75 S CA 58.239 - 75 S CB 64.058 - 75 S N 115.031 - 76 F HN 8.710 - 76 F HA 4.519 - 76 F CA 57.357 - 76 F CB 41.846 - 76 F N 120.847 - 77 W HN 8.994 - 77 W HA 5.353 - 77 W CA 56.419 - 77 W CB 31.139 - 77 W N 121.401 - 78 R HN 9.331 - 78 R HA 5.132 - 78 R CA 53.971 - 78 R CB 34.440 - 78 R CG 28.174 - 78 R N 118.405 - 79 I HN 9.269 - 79 I HA 4.930 - 79 I CA 59.739 - 79 I CB 38.247 - 79 I N 120.287 - 80 D HN 8.925 - 80 D HA 4.608 - 80 D CA 52.338 - 80 D CB 42.879 - 80 D N 128.381 - 81 P HA 4.429 - 81 P CA 64.891 - 81 P CB 31.495 - 82 A HN 8.349 - 82 A HA 4.323 - 82 A CA 53.838 - 82 A CB 17.760 - 82 A N 119.720 - 83 S HN 7.822 - 83 S HA 4.682 - 83 S CA 58.367 - 83 S CB 64.304 - 83 S N 112.440 - 84 E HN 7.430 - 84 E HA 3.712 - 84 E CA 60.637 - 84 E CB 30.036 - 84 E CG 32.350 - 84 E N 122.233 - 85 S HN 8.831 - 85 S HA 4.161 - 85 S CA 61.864 - 85 S CB 61.864 - 85 S N 113.905 - 86 K HN 7.841 - 86 K HA 4.216 - 86 K CA 57.928 - 86 K CB 31.288 - 86 K CG 24.725 - 86 K N 121.710 - 87 L HN 7.848 - 87 L HA 4.031 - 87 L CA 57.105 - 87 L CB 40.875 - 87 L CG 23.636 - 87 L N 119.786 - 88 I HN 8.544 - 88 I HA 3.688 - 88 I CA 65.561 - 88 I CB 37.614 - 88 I N 120.370 - 89 E HN 7.564 - 89 E HA 4.185 - 89 E CA 58.788 - 89 E CB 28.817 - 89 E CG 35.859 - 89 E N 119.720 - 90 Q HN 7.559 - 90 Q HA 4.292 - 90 Q CA 56.273 - 90 Q CB 28.645 - 90 Q CG 33.499 - 90 Q N 115.116 - 91 A HN 8.087 - 91 A HA 4.029 - 91 A CA 55.341 - 91 A CB 18.238 - 91 A N 123.376 - 92 F HN 7.967 - 92 F HA 4.510 - 92 F CA 57.141 - 92 F CB 38.550 - 92 F N 111.906 - 93 R HN 7.528 - 93 R HA 4.478 - 93 R CA 55.981 - 93 R CB 29.385 - 93 R CG 27.024 - 93 R N 122.487 - 94 K HN 8.603 - 94 K HA 4.226 - 94 K CA 56.491 - 94 K CB 32.561 - 94 K CG 24.846 - 94 K N 125.631 - 95 R HN 8.471 - 95 R HA 4.364 - 95 R CA 55.357 - 95 R CB 30.261 - 95 R CG 26.480 - 95 R N 122.926 - -S2 -1 0.782760621137 D -2 0.811959009729 S -3 0.873401405183 K -5 0.882488399753 P -6 0.882385752706 Y -7 0.880143560643 S -8 0.887084555193 Y -9 0.887137431291 A -10 0.899697002995 Q -11 0.911781075609 L -12 0.924969296456 I -13 0.933819771334 V -14 0.94032765829 Q -15 0.94358980187 A -16 0.927455480323 I -17 0.880929887114 T -18 0.781180612281 M -19 0.713030304628 A -20 0.684678887156 P -21 0.748752187295 D -22 0.830797647789 K -23 0.912443691741 Q -24 0.919723324733 L -25 0.911476660793 T -26 0.888907627248 L -27 0.88051857321 N -28 0.865640785674 G -29 0.875717196357 I -30 0.878944593965 Y -31 0.902253498331 T -32 0.912790917434 H -33 0.914616138269 I -34 0.901809013929 T -35 0.881097354386 K -36 0.873041042518 N -37 0.869304663072 Y -39 0.880627021696 Y -40 0.867318413564 Y -41 0.801369236232 R -45 0.713052006369 K -46 0.768520219869 G -47 0.802403776279 W -48 0.833189671277 Q -49 0.847836561178 N -50 0.872335780942 S -51 0.887887026542 I -52 0.905982601259 R -53 0.904542599429 H -54 0.895263871247 N -55 0.848653058483 L -56 0.764489633885 S -57 0.638818923081 L -58 0.612627144684 N -59 0.662541709881 R -60 0.806309293975 Y -61 0.892495659828 F -62 0.887174975259 I -63 0.831259042955 K -64 0.746252013879 V -65 0.601108772313 P -66 0.439681902583 R -73 0.54691059581 K -74 0.504405193158 G -75 0.548321247356 S -76 0.664841772863 F -77 0.840704139534 W -78 0.905505795527 R -79 0.893998806765 I -80 0.846579905882 D -81 0.77131478462 P -82 0.767341997989 A -83 0.794924282591 S -84 0.865922523156 E -85 0.86283892001 S -86 0.852811416862 K -87 0.850317452155 L -88 0.858344075985 I -89 0.84976463907 E -90 0.817113813551 Q -91 0.794514858515 A -92 0.741068881635 F -93 0.655354948924 R -94 0.550521459881 K -95 0.501772235817 R - -pH -6.00 diff --git a/train_model/shifts/4834.tab b/train_model/shifts/4834.tab deleted file mode 100644 index 2988099..0000000 --- a/train_model/shifts/4834.tab +++ /dev/null @@ -1,1209 +0,0 @@ -REMARK 171 D HN 8.100 36.790 18.140 -REMARK 171 D HA 4.570 36.790 18.140 -REMARK 171 D C 176.300 36.790 18.140 -REMARK 171 D CA 56.000 36.790 18.140 -REMARK 171 D CB 41.800 36.790 18.140 -REMARK 171 D N 117.100 36.790 18.140 -REMARK 172 H HN 8.080 31.507 18.140 -REMARK 172 H CA 53.300 31.507 18.140 -REMARK 172 H CB 29.200 31.507 18.140 -REMARK 172 H N 116.200 31.507 18.140 -REMARK 178 T HA 3.980 37.763 18.140 -REMARK 178 T C 173.900 37.763 18.140 -REMARK 179 D HN 8.940 42.227 18.140 -REMARK 179 D HA 4.630 42.227 18.140 -REMARK 179 D C 175.200 42.227 18.140 -REMARK 179 D CA 55.600 42.227 18.140 -REMARK 179 D CB 39.800 42.227 18.140 -REMARK 179 D N 120.200 42.227 18.140 -REMARK 180 A HN 7.730 31.780 18.140 -REMARK 180 A HA 4.770 31.780 18.140 -REMARK 180 A C 177.100 31.780 18.140 -REMARK 180 A CA 51.400 31.780 18.140 -REMARK 180 A CB 21.600 31.780 18.140 -REMARK 180 A N 122.200 31.780 18.140 -REMARK 183 V HN 8.010 31.417 18.140 -REMARK 183 V C 179.300 31.417 18.140 -REMARK 183 V CA 61.600 31.417 18.140 -REMARK 183 V CB 32.800 31.417 18.140 -REMARK 183 V N 126.700 31.417 18.140 - -DATA SEQUENCE MLTMKDIIRD GHPTLRQKAA ELELPLTKEE KETLIAMREF LVNSQDEEIA -DATA SEQUENCE KRYGLRSGVG LAAPQINISK RMIAVLIPDD GSGKSYDYML VNPKIVSHSV -DATA SEQUENCE QEAYLPTGEG CLSVDDNVAG LVHRHNRITI KAKDIEGNDI QLRLKGYPAI -DATA SEQUENCE VFQHEIDHLN GVMFYDHIDK DHPLQPHTDA VEV - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M HA 3.850 - 1 M C 173.800 - 1 M CA 55.600 - 1 M CB 34.400 - 2 L HN 8.750 - 2 L HA 4.740 - 2 L C 176.500 - 2 L CA 54.900 - 2 L CB 43.600 - 2 L N 125.100 - 3 T HN 9.460 - 3 T HA 4.830 - 3 T C 175.600 - 3 T CA 60.600 - 3 T CB 71.500 - 3 T N 111.500 - 4 M HN 8.620 - 4 M HA 4.640 - 4 M C 179.700 - 4 M CA 56.800 - 4 M CB 29.100 - 4 M N 114.600 - 5 K HN 7.830 - 5 K HA 4.180 - 5 K C 177.500 - 5 K CA 58.300 - 5 K CB 32.200 - 5 K N 116.600 - 6 D HN 7.690 - 6 D HA 4.500 - 6 D C 174.700 - 6 D CA 55.500 - 6 D CB 44.100 - 6 D N 116.900 - 7 I HN 7.160 - 7 I HA 4.570 - 7 I C 177.900 - 7 I CA 59.100 - 7 I CB 37.100 - 7 I N 118.900 - 8 I HN 8.850 - 8 I HA 4.430 - 8 I C 174.800 - 8 I CA 61.700 - 8 I CB 37.900 - 8 I N 126.400 - 9 R HN 8.660 - 9 R HA 5.200 - 9 R C 176.300 - 9 R CA 52.600 - 9 R CB 32.700 - 9 R N 118.600 - 10 D HN 8.350 - 10 D HA 4.360 - 10 D C 175.400 - 10 D CA 57.300 - 10 D CB 42.800 - 10 D N 118.400 - 11 G HN 8.450 - 11 G HA2 4.640 - 11 G HA3 3.570 - 11 G C 175.100 - 11 G CA 44.900 - 11 G N 116.900 - 12 H HN 8.620 - 12 H CA 56.000 - 12 H CB 32.700 - 12 H N 125.100 - 13 P HA 4.370 - 13 P C 180.200 - 13 P CA 65.100 - 13 P CB 32.200 - 14 T HN 11.390 - 14 T HA 3.920 - 14 T C 176.900 - 14 T CA 66.700 - 14 T CB 67.700 - 14 T N 121.300 - 15 L HN 7.640 - 15 L HA 4.180 - 15 L C 177.100 - 15 L CA 56.100 - 15 L CB 41.800 - 15 L N 117.300 - 16 R HN 7.350 - 16 R HA 4.700 - 16 R C 175.800 - 16 R CA 53.200 - 16 R CB 31.700 - 16 R N 113.800 - 17 Q HN 7.010 - 17 Q HA 4.500 - 17 Q C 174.800 - 17 Q CA 54.500 - 17 Q CB 30.200 - 17 Q N 119.500 - 18 K HN 8.470 - 18 K HA 4.240 - 18 K C 175.600 - 18 K CA 56.100 - 18 K CB 32.000 - 18 K N 121.700 - 19 A HN 8.480 - 19 A HA 4.370 - 19 A C 177.300 - 19 A CA 51.600 - 19 A CB 20.600 - 19 A N 128.400 - 20 A HN 7.760 - 20 A HA 4.500 - 20 A C 178.300 - 20 A CA 52.500 - 20 A CB 20.600 - 20 A N 125.500 - 21 E HN 8.760 - 21 E HA 4.050 - 21 E C 176.200 - 21 E CA 57.100 - 21 E CB 30.500 - 21 E N 123.100 - 22 L HN 9.840 - 22 L HA 4.500 - 22 L C 178.200 - 22 L CA 53.500 - 22 L CB 41.100 - 22 L N 127.700 - 23 E HN 8.470 - 23 E HA 4.310 - 23 E C 174.300 - 23 E CA 55.600 - 23 E CB 30.200 - 23 E N 122.200 - 24 L HN 8.140 - 24 L CA 51.200 - 24 L CB 41.100 - 24 L N 122.200 - 25 P HA 4.440 - 25 P C 175.600 - 25 P CA 62.000 - 25 P CB 34.600 - 26 L HN 8.470 - 26 L HA 4.500 - 26 L C 179.000 - 26 L CA 55.000 - 26 L CB 43.400 - 26 L N 119.700 - 27 T HN 9.060 - 27 T HA 4.960 - 27 T C 175.400 - 27 T CA 60.700 - 27 T CB 71.300 - 27 T N 112.400 - 28 K HN 8.790 - 28 K HA 3.970 - 28 K C 178.300 - 28 K CA 60.200 - 28 K CB 32.200 - 28 K N 121.300 - 29 E HN 8.530 - 29 E HA 4.110 - 29 E C 180.200 - 29 E CA 60.100 - 29 E CB 29.300 - 29 E N 116.400 - 30 E HN 7.970 - 30 E HA 5.220 - 30 E C 178.200 - 30 E CA 59.400 - 30 E CB 29.700 - 30 E N 122.400 - 31 K HN 8.380 - 31 K HA 3.850 - 31 K C 178.200 - 31 K CA 60.700 - 31 K CB 32.300 - 31 K N 118.400 - 32 E HN 8.440 - 32 E HA 3.850 - 32 E C 179.900 - 32 E CA 59.400 - 32 E CB 28.600 - 32 E N 115.300 - 33 T HN 8.060 - 33 T HA 3.850 - 33 T C 174.800 - 33 T CA 66.900 - 33 T CB 68.200 - 33 T N 118.200 - 34 L HN 7.760 - 34 L HA 4.370 - 34 L C 178.600 - 34 L CA 58.100 - 34 L CB 41.300 - 34 L N 124.600 - 35 I HN 8.140 - 35 I HA 3.920 - 35 I C 179.200 - 35 I CA 65.100 - 35 I CB 37.800 - 35 I N 118.600 - 36 A HN 8.110 - 36 A HA 4.240 - 36 A C 181.200 - 36 A CA 54.800 - 36 A CB 17.900 - 36 A N 122.800 - 37 M HN 8.470 - 37 M HA 3.790 - 37 M C 176.800 - 37 M CA 59.400 - 37 M CB 33.300 - 37 M N 121.300 - 38 R HN 7.790 - 38 R HA 3.790 - 38 R C 177.500 - 38 R CA 60.100 - 38 R CB 29.200 - 38 R N 118.900 - 39 E HN 8.630 - 39 E HA 3.790 - 39 E C 177.500 - 39 E CA 59.200 - 39 E CB 30.300 - 39 E N 119.000 - 40 F HN 7.990 - 40 F HA 4.500 - 40 F C 176.900 - 40 F CA 61.400 - 40 F CB 38.500 - 40 F N 118.900 - 41 L HN 7.550 - 41 L HA 3.910 - 41 L C 179.900 - 41 L CA 57.700 - 41 L CB 41.300 - 41 L N 119.800 - 42 V HN 8.370 - 42 V HA 3.200 - 42 V C 179.400 - 42 V CA 66.400 - 42 V CB 32.300 - 42 V N 120.200 - 43 N HN 8.550 - 43 N HA 4.250 - 43 N C 176.900 - 43 N CA 55.500 - 43 N CB 37.600 - 43 N N 119.000 - 44 S HN 8.720 - 44 S HA 4.110 - 44 S C 174.100 - 44 S CA 61.400 - 44 S N 114.700 - 45 Q HN 7.200 - 45 Q HA 4.760 - 45 Q C 175.300 - 45 Q CA 56.000 - 45 Q CB 29.100 - 45 Q N 119.700 - 46 D HN 7.410 - 46 D HA 4.760 - 46 D C 175.100 - 46 D CA 53.100 - 46 D CB 42.400 - 46 D N 123.800 - 47 E HN 8.780 - 47 E HA 4.180 - 47 E C 179.200 - 47 E CA 60.300 - 47 E CB 30.300 - 47 E N 125.600 - 48 E HN 7.760 - 48 E HA 4.180 - 48 E C 175.700 - 48 E CA 59.100 - 48 E CB 29.600 - 48 E N 120.200 - 49 I HN 8.260 - 49 I HA 3.660 - 49 I C 178.100 - 49 I CA 64.600 - 49 I CB 36.700 - 49 I N 123.100 - 50 A HN 9.290 - 50 A HA 4.180 - 50 A C 181.500 - 50 A CA 56.100 - 50 A CB 18.200 - 50 A N 122.400 - 51 K HN 7.700 - 51 K HA 3.980 - 51 K C 178.500 - 51 K CA 58.900 - 51 K CB 32.300 - 51 K N 115.600 - 52 R HN 8.090 - 52 R HA 3.920 - 52 R C 178.200 - 52 R CA 58.900 - 52 R CB 29.900 - 52 R N 116.900 - 53 Y HN 7.830 - 53 Y HA 4.770 - 53 Y C 175.500 - 53 Y CA 57.600 - 53 Y CB 38.700 - 53 Y N 112.200 - 54 G HN 7.880 - 54 G HA2 4.050 - 54 G HA3 4.050 - 54 G C 175.500 - 54 G CA 47.300 - 54 G N 112.000 - 55 L HN 8.790 - 55 L HA 4.370 - 55 L C 175.900 - 55 L CA 53.000 - 55 L CB 41.600 - 55 L N 116.400 - 56 R HN 7.240 - 56 R HA 4.500 - 56 R C 174.000 - 56 R CA 54.800 - 56 R CB 32.300 - 56 R N 123.300 - 57 S HN 8.030 - 57 S HA 4.050 - 57 S C 174.900 - 57 S CA 58.900 - 57 S CB 64.100 - 57 S N 115.500 - 58 G HN 8.110 - 58 G HA2 4.630 - 58 G HA3 3.720 - 58 G C 171.700 - 58 G CA 44.500 - 58 G N 111.100 - 59 V HN 8.030 - 59 V HA 4.700 - 59 V C 173.900 - 59 V CA 60.700 - 59 V CB 32.300 - 59 V N 108.200 - 60 G HN 7.330 - 60 G HA2 4.960 - 60 G HA3 3.400 - 60 G C 170.500 - 60 G CA 44.200 - 60 G N 108.000 - 61 L HN 8.690 - 61 L HA 4.500 - 61 L C 173.300 - 61 L CA 54.800 - 61 L CB 47.500 - 61 L N 121.100 - 62 A HN 8.280 - 62 A HA 5.220 - 62 A C 178.500 - 62 A CA 49.300 - 62 A CB 22.900 - 62 A N 126.400 - 63 A HN 8.320 - 63 A CA 56.900 - 63 A CB 15.900 - 63 A N 124.800 - 64 P HA 3.790 - 64 P C 177.400 - 64 P CA 67.000 - 64 P CB 32.200 - 65 Q HN 8.080 - 65 Q HA 3.830 - 65 Q C 176.200 - 65 Q CA 58.700 - 65 Q CB 31.700 - 65 Q N 108.500 - 66 I HN 7.970 - 66 I HA 5.200 - 66 I C 175.700 - 66 I CA 59.900 - 66 I CB 36.400 - 66 I N 111.100 - 67 N HN 7.950 - 67 N HA 4.310 - 67 N C 174.200 - 67 N CA 53.000 - 67 N CB 38.200 - 67 N N 116.600 - 68 I HN 7.420 - 68 I HA 3.810 - 68 I CA 59.900 - 68 I CB 39.000 - 68 I N 118.600 - 69 S HA 4.440 - 69 S C 175.700 - 69 S CA 56.800 - 69 S CB 61.500 - 70 K HN 8.370 - 70 K HA 5.420 - 70 K C 177.000 - 70 K CA 54.500 - 70 K CB 38.200 - 70 K N 122.800 - 71 R HN 7.910 - 71 R HA 4.370 - 71 R C 172.400 - 71 R CA 56.900 - 71 R CB 28.600 - 71 R N 120.600 - 72 M HN 8.090 - 72 M HA 5.610 - 72 M C 174.800 - 72 M CA 54.300 - 72 M CB 36.100 - 72 M N 121.700 - 73 I HN 8.930 - 73 I HA 5.220 - 73 I C 171.400 - 73 I CA 59.200 - 73 I CB 42.600 - 73 I N 114.600 - 74 A HN 9.090 - 74 A HA 5.480 - 74 A C 174.400 - 74 A CA 50.400 - 74 A CB 21.400 - 74 A N 124.200 - 75 V HN 8.760 - 75 V HA 4.500 - 75 V C 173.100 - 75 V CA 61.400 - 75 V CB 36.800 - 75 V N 120.200 - 76 L HN 8.880 - 76 L HA 5.290 - 76 L C 175.000 - 76 L CA 54.200 - 76 L CB 44.600 - 76 L N 129.900 - 77 I HN 9.300 - 77 I HA 4.800 - 77 I CA 57.900 - 77 I CB 41.800 - 77 I N 125.300 - 78 P HA 4.500 - 78 P C 176.100 - 78 P CA 63.300 - 78 P CB 32.300 - 79 D HN 7.810 - 79 D HA 4.770 - 79 D C 176.400 - 79 D CA 54.500 - 79 D CB 41.600 - 79 D N 116.200 - 80 D HN 8.880 - 80 D HA 4.570 - 80 D C 176.500 - 80 D CA 53.700 - 80 D CB 40.800 - 80 D N 127.700 - 81 G HN 9.460 - 81 G HA2 4.570 - 81 G HA3 3.590 - 81 G C 175.000 - 81 G CA 44.900 - 81 G N 111.100 - 82 S HN 8.930 - 82 S HA 4.630 - 82 S C 175.500 - 82 S CA 58.400 - 82 S CB 65.100 - 82 S N 117.100 - 83 G HN 9.510 - 83 G HA2 4.370 - 83 G HA3 3.850 - 83 G C 174.200 - 83 G CA 45.200 - 83 G N 113.300 - 84 K HN 7.630 - 84 K HA 4.630 - 84 K C 174.100 - 84 K CA 55.000 - 84 K CB 33.600 - 84 K N 120.800 - 85 S HN 7.890 - 85 S HA 4.830 - 85 S C 173.300 - 85 S CA 56.100 - 85 S CB 65.900 - 85 S N 116.200 - 86 Y HN 8.840 - 86 Y HA 4.700 - 86 Y C 173.000 - 86 Y CA 57.400 - 86 Y CB 40.300 - 86 Y N 118.200 - 87 D HN 7.780 - 87 D HA 5.290 - 87 D C 175.100 - 87 D CA 52.200 - 87 D CB 40.800 - 87 D N 126.600 - 88 Y HN 9.060 - 88 Y HA 5.090 - 88 Y C 174.500 - 88 Y CA 57.900 - 88 Y CB 44.200 - 88 Y N 118.600 - 89 M HN 8.450 - 89 M HA 5.030 - 89 M C 175.100 - 89 M CA 55.300 - 89 M CB 34.300 - 89 M N 122.600 - 90 L HN 8.980 - 90 L HA 5.420 - 90 L C 174.800 - 90 L CA 53.000 - 90 L CB 46.500 - 90 L N 118.400 - 91 V HN 9.320 - 91 V HA 5.350 - 91 V C 174.300 - 91 V CA 59.700 - 91 V CB 33.800 - 91 V N 118.400 - 92 N HN 9.060 - 92 N HA 5.090 - 92 N CA 57.800 - 92 N N 118.600 - 93 P HA 5.090 - 93 P C 177.100 - 93 P CA 63.200 - 93 P CB 32.400 - 94 K HN 9.220 - 94 K HA 4.580 - 94 K C 174.700 - 94 K CA 55.700 - 94 K CB 36.600 - 94 K N 120.800 - 95 I HN 8.950 - 95 I HA 4.440 - 95 I C 176.600 - 95 I CA 62.500 - 95 I CB 38.100 - 95 I N 124.000 - 96 V HN 8.670 - 96 V HA 4.450 - 96 V C 175.800 - 96 V CA 62.200 - 96 V CB 32.700 - 96 V N 122.200 - 97 S HN 7.610 - 97 S HA 5.240 - 97 S CA 57.800 - 97 S CB 65.300 - 97 S N 114.200 - 101 Q HA 4.370 - 101 Q C 176.400 - 101 Q CA 57.500 - 101 Q CB 30.100 - 102 E HN 9.100 - 102 E HA 5.420 - 102 E C 175.600 - 102 E CA 55.700 - 102 E CB 35.000 - 102 E N 127.700 - 103 A HN 9.380 - 103 A HA 5.680 - 103 A C 175.400 - 103 A CA 50.800 - 103 A CB 24.400 - 103 A N 122.000 - 104 Y HN 8.140 - 104 Y HA 4.550 - 104 Y CA 56.800 - 104 Y CB 41.200 - 104 Y N 112.900 - 106 P HA 4.500 - 106 P C 176.300 - 106 P CA 65.200 - 106 P CB 32.200 - 107 T HN 7.290 - 107 T HA 4.570 - 107 T C 175.500 - 107 T CA 61.200 - 107 T CB 69.400 - 107 T N 104.500 - 108 G HN 7.360 - 108 G HA2 4.700 - 108 G HA3 4.370 - 108 G C 173.500 - 108 G CA 45.400 - 108 G N 109.300 - 109 E HN 8.650 - 109 E HA 4.440 - 109 E C 174.500 - 109 E CA 55.700 - 109 E CB 33.700 - 109 E N 117.100 - 110 G HN 7.410 - 110 G HA2 4.050 - 110 G HA3 3.590 - 110 G C 172.600 - 110 G CA 43.600 - 110 G N 104.200 - 111 C HN 9.040 - 111 C HA 4.500 - 111 C C 176.000 - 111 C CA 61.300 - 111 C CB 32.000 - 111 C N 120.000 - 112 L HN 9.500 - 112 L HA 4.240 - 112 L C 176.700 - 112 L CA 58.700 - 112 L CB 42.800 - 112 L N 131.000 - 113 S HN 8.350 - 113 S HA 4.700 - 113 S C 171.900 - 113 S CA 60.700 - 113 S CB 65.500 - 113 S N 110.400 - 114 V HN 8.220 - 114 V HA 4.370 - 114 V C 174.800 - 114 V CA 61.800 - 114 V CB 34.100 - 114 V N 121.700 - 115 D HN 9.100 - 115 D HA 4.700 - 115 D C 176.100 - 115 D CA 56.300 - 115 D CB 41.800 - 115 D N 128.200 - 116 D HN 7.700 - 116 D HA 4.770 - 116 D C 174.700 - 116 D CA 53.200 - 116 D CB 42.100 - 116 D N 118.200 - 117 N HN 8.510 - 117 N HA 4.770 - 117 N C 174.800 - 117 N CA 53.200 - 117 N CB 38.700 - 117 N N 118.600 - 118 V HN 8.380 - 118 V HA 4.110 - 118 V C 174.900 - 118 V CA 62.300 - 118 V CB 33.000 - 118 V N 125.300 - 119 A HN 8.530 - 119 A HA 4.570 - 119 A C 176.900 - 119 A CA 51.400 - 119 A CB 20.000 - 119 A N 130.600 - 120 G HN 8.220 - 120 G HA2 4.500 - 120 G HA3 3.530 - 120 G C 171.900 - 120 G CA 44.600 - 120 G N 106.900 - 121 L HN 8.110 - 121 L HA 4.370 - 121 L C 176.300 - 121 L CA 54.200 - 121 L CB 43.000 - 121 L N 117.300 - 122 V HN 9.210 - 122 V HA 3.920 - 122 V C 175.200 - 122 V CA 61.400 - 122 V CB 32.400 - 122 V N 123.700 - 123 H HN 8.790 - 123 H HA 4.570 - 123 H C 175.200 - 123 H CA 59.300 - 123 H CB 28.500 - 123 H N 125.500 - 124 R HN 9.030 - 124 R HA 4.500 - 124 R C 175.200 - 124 R CA 53.100 - 124 R CB 33.600 - 124 R N 122.800 - 125 H HN 8.290 - 125 H HA 4.770 - 125 H C 176.700 - 125 H CA 57.800 - 125 H CB 30.100 - 125 H N 118.700 - 126 N HN 8.680 - 126 N HA 4.440 - 126 N C 173.400 - 126 N CA 55.700 - 126 N CB 39.700 - 126 N N 119.100 - 127 R HN 8.130 - 127 R HA 5.350 - 127 R C 176.300 - 127 R CA 54.200 - 127 R CB 33.700 - 127 R N 112.200 - 128 I HN 8.350 - 128 I HA 5.220 - 128 I C 174.200 - 128 I CA 59.600 - 128 I CB 43.600 - 128 I N 112.400 - 129 T HN 8.280 - 129 T HA 5.290 - 129 T C 174.200 - 129 T CA 61.300 - 129 T CB 70.100 - 129 T N 117.500 - 130 I HN 9.230 - 130 I HA 5.220 - 130 I C 174.800 - 130 I CA 57.900 - 130 I CB 41.300 - 130 I N 124.600 - 131 K HN 8.840 - 131 K HA 5.290 - 131 K C 175.000 - 131 K CA 55.000 - 131 K CB 35.600 - 131 K N 124.200 - 132 A HN 9.060 - 132 A HA 4.830 - 132 A C 175.100 - 132 A CA 50.600 - 132 A CB 24.500 - 132 A N 125.100 - 133 K HN 8.660 - 133 K HA 5.680 - 133 K C 175.700 - 133 K CA 53.300 - 133 K CB 35.900 - 133 K N 118.900 - 134 D HN 8.560 - 134 D HA 5.290 - 134 D C 177.800 - 134 D CA 51.600 - 134 D CB 41.300 - 134 D N 120.200 - 135 I HN 8.540 - 135 I HA 3.850 - 135 I C 175.600 - 135 I CA 64.600 - 135 I CB 39.300 - 135 I N 113.800 - 136 E HN 7.660 - 136 E HA 4.500 - 136 E C 177.300 - 136 E CA 54.800 - 136 E CB 29.700 - 136 E N 117.500 - 137 G HN 8.560 - 137 G HA2 4.310 - 137 G HA3 3.460 - 137 G C 174.100 - 137 G CA 45.500 - 137 G N 108.200 - 138 N HN 8.970 - 138 N HA 4.770 - 138 N C 175.300 - 138 N CA 53.000 - 138 N CB 38.700 - 138 N N 120.400 - 139 D HN 8.700 - 139 D HA 4.900 - 139 D C 175.600 - 139 D CA 55.800 - 139 D CB 42.100 - 139 D N 120.400 - 140 I HN 8.720 - 140 I HA 4.570 - 140 I C 173.900 - 140 I CA 58.900 - 140 I CB 41.100 - 140 I N 122.200 - 141 Q HN 8.380 - 141 Q HA 4.960 - 141 Q C 174.600 - 141 Q CA 55.300 - 141 Q CB 31.500 - 141 Q N 125.700 - 142 L HN 8.660 - 142 L HA 4.770 - 142 L C 174.600 - 142 L CA 53.200 - 142 L CB 46.000 - 142 L N 124.000 - 143 R HN 8.630 - 143 R HA 4.960 - 143 R C 175.300 - 143 R CA 55.300 - 143 R CB 30.500 - 143 R N 124.400 - 144 L HN 8.700 - 144 L HA 5.610 - 144 L C 175.400 - 144 L CA 53.400 - 144 L CB 47.200 - 144 L N 123.700 - 145 K HN 8.530 - 145 K HA 5.740 - 145 K C 176.900 - 145 K CA 54.200 - 145 K CB 37.200 - 145 K N 120.400 - 146 G HN 8.810 - 146 G HA2 4.050 - 146 G HA3 3.530 - 146 G C 175.000 - 146 G CA 46.300 - 146 G N 110.400 - 147 Y HN 9.710 - 147 Y HA 4.350 - 147 Y CA 63.200 - 147 Y CB 36.000 - 147 Y N 125.500 - 148 P HA 3.660 - 148 P C 178.200 - 148 P CA 65.900 - 148 P CB 30.400 - 149 A HN 6.540 - 149 A HA 3.720 - 149 A C 181.000 - 149 A CA 55.300 - 149 A CB 17.400 - 149 A N 116.600 - 150 I HN 8.130 - 150 I HA 3.400 - 150 I C 176.600 - 150 I CA 66.400 - 150 I CB 37.200 - 150 I N 123.700 - 151 V HN 7.730 - 151 V HA 3.400 - 151 V C 178.800 - 151 V CA 66.700 - 151 V CB 32.000 - 151 V N 119.500 - 152 F HN 8.260 - 152 F HA 3.790 - 152 F C 178.700 - 152 F CA 63.300 - 152 F CB 39.300 - 152 F N 114.900 - 153 Q HN 7.910 - 153 Q HA 3.920 - 153 Q C 177.200 - 153 Q CA 60.200 - 153 Q CB 30.700 - 153 Q N 116.400 - 154 H HN 8.390 - 154 H HA 4.050 - 154 H C 178.200 - 154 H CA 59.600 - 154 H CB 28.000 - 154 H N 119.700 - 155 E HN 8.310 - 155 E HA 4.700 - 155 E C 179.100 - 155 E CA 59.100 - 155 E CB 29.300 - 155 E N 117.500 - 156 I HN 8.750 - 156 I HA 3.530 - 156 I C 178.800 - 156 I CA 66.900 - 156 I CB 37.600 - 156 I N 120.000 - 157 D HN 8.350 - 157 D HA 4.460 - 157 D C 180.700 - 157 D CA 57.200 - 157 D CB 38.900 - 157 D N 120.300 - 158 H HN 7.380 - 158 H HA 4.780 - 158 H C 180.200 - 158 H CA 59.200 - 158 H CB 29.400 - 158 H N 114.400 - 159 L HN 8.170 - 159 L HA 4.110 - 159 L C 176.000 - 159 L CA 56.200 - 159 L CB 40.200 - 159 L N 116.200 - 160 N HN 7.690 - 160 N HA 5.160 - 160 N C 174.500 - 160 N CA 51.800 - 160 N CB 39.900 - 160 N N 115.800 - 161 G HN 7.630 - 161 G HA2 4.110 - 161 G HA3 3.590 - 161 G C 173.200 - 161 G CA 46.900 - 161 G N 108.700 - 162 V HN 7.640 - 162 V HA 3.720 - 162 V C 175.000 - 162 V CA 62.500 - 162 V CB 34.200 - 162 V N 120.600 - 163 M HN 7.510 - 163 M C 178.800 - 163 M CA 51.300 - 163 M CB 33.500 - 163 M N 124.400 - 164 F HN 8.390 - 164 F C 175.400 - 164 F CA 60.600 - 164 F CB 33.500 - 164 F N 118.000 - 165 Y HN 5.060 - 165 Y HA 3.980 - 165 Y C 177.100 - 165 Y CA 56.000 - 165 Y N 112.200 - 166 D HN 7.580 - 166 D HA 4.180 - 166 D C 177.300 - 166 D CA 56.500 - 166 D CB 40.200 - 166 D N 126.600 - 167 H HN 7.190 - 167 H HA 4.570 - 167 H C 176.200 - 167 H CA 55.700 - 167 H CB 33.200 - 167 H N 113.300 - 168 I HN 7.200 - 168 I HA 3.980 - 168 I C 176.200 - 168 I CA 62.500 - 168 I CB 39.000 - 168 I N 121.300 - 169 D HN 9.210 - 169 D HA 4.500 - 169 D C 176.200 - 169 D CA 54.500 - 169 D CB 42.100 - 169 D N 131.000 - 170 K HN 8.380 - 170 K HA 3.980 - 170 K C 177.600 - 170 K CA 58.400 - 170 K CB 32.300 - 170 K N 123.500 - 173 P HA 4.640 - 173 P C 177.300 - 173 P CA 65.700 - 173 P CB 32.600 - 174 L HN 8.450 - 174 L HA 4.700 - 174 L C 175.800 - 174 L CA 53.300 - 174 L CB 41.500 - 174 L N 116.000 - 175 Q HN 7.110 - 175 Q CA 52.700 - 175 Q CB 30.800 - 175 Q N 121.100 - 176 P HA 4.440 - 176 P C 178.100 - 176 P CA 61.500 - 176 P CB 32.500 - 177 H HN 10.130 - 177 H CA 53.300 - 177 H CB 28.600 - 177 H N 124.400 - 181 V HN 8.930 - 181 V HA 4.180 - 181 V C 174.000 - 181 V CA 61.500 - 181 V CB 33.600 - 181 V N 121.700 - 182 E HN 8.290 - 182 E HA 3.300 - 182 E C 175.900 - 182 E CA 55.300 - 182 E CB 30.500 - 182 E N 126.600 - -S2 -1 0.813534263374 M -2 0.820124299588 L -3 0.833261083424 T -4 0.844909627765 M -5 0.853091027282 K -6 0.85235806917 D -7 0.860053451428 I -8 0.865637410496 I -9 0.881333687825 R -10 0.886217652647 D -11 0.892606715349 G -12 0.901647239355 H -13 0.903971476108 P -14 0.906466795459 T -15 0.878744440294 L -16 0.850510948769 R -17 0.771556756747 Q -18 0.674043319405 K -19 0.62866385993 A -20 0.651164821296 A -21 0.714641474077 E -22 0.754388513808 L -23 0.739457276506 E -24 0.741252779973 L -25 0.744718800776 P -26 0.779259126118 L -27 0.824484226214 T -28 0.872159393559 K -29 0.904547447186 E -30 0.914329976583 E -31 0.915101185435 K -32 0.907100060219 E -33 0.892279468918 T -34 0.874544306998 L -35 0.871728390657 I -36 0.87631773705 A -37 0.887166986214 M -38 0.887437425383 R -39 0.885537782372 E -40 0.88873184613 F -41 0.896264427873 L -42 0.89902649166 V -43 0.874512090466 N -44 0.824086806835 S -45 0.805648350797 Q -46 0.803734786069 D -47 0.842551609758 E -48 0.860075597977 E -49 0.884504642616 I -50 0.890694356277 A -51 0.88420350381 K -52 0.864185900497 R -53 0.841123756875 Y -54 0.833724805256 G -55 0.824756201974 L -56 0.819711379299 R -57 0.821634215495 S -58 0.850186766588 G -59 0.884045925825 V -60 0.905597333197 G -61 0.908213503697 L -62 0.909758122085 A -63 0.909591164258 A -64 0.905816786548 P -65 0.895868370165 Q -66 0.882948239358 I -67 0.852197562026 N -68 0.840672809405 I -69 0.833589100197 S -70 0.859297137978 K -71 0.880447484736 R -72 0.910992012833 M -73 0.927038811615 I -74 0.928678938685 A -75 0.91547760748 V -76 0.893093854885 L -77 0.859738045978 I -78 0.812610576469 P -79 0.794877179543 D -80 0.776842730035 D -81 0.764373385283 G -82 0.740188758195 S -83 0.751823551816 G -84 0.790703790038 K -85 0.830611402409 S -86 0.849070674833 Y -87 0.848505148654 D -88 0.862668165979 Y -89 0.879949531834 M -90 0.909648049325 L -91 0.914389101778 V -92 0.900171259869 N -93 0.856501227281 P -94 0.810567028564 K -95 0.785113090988 I -96 0.793935012694 V -97 0.824036331766 S -101 0.832698204869 Q -102 0.872447578868 E -103 0.894081716556 A -104 0.860847322932 Y -106 0.802711864737 P -107 0.798632234978 T -108 0.805701911801 G -109 0.815680657016 E -110 0.837854725572 G -111 0.851312746177 C -112 0.85397612818 L -113 0.849439856531 S -114 0.814264533567 V -115 0.760898230509 D -116 0.65307136913 D -117 0.617174205874 N -118 0.639617962149 V -119 0.726309493704 A -120 0.782059010538 G -121 0.785758470957 L -122 0.80081238895 V -123 0.820434430629 H -124 0.837694932774 R -125 0.852975625732 H -126 0.873720695832 N -127 0.89718698445 R -128 0.910266044501 I -129 0.907250971892 T -130 0.909337339772 I -131 0.909175075205 K -132 0.911904295556 A -133 0.906847542537 K -134 0.884962659583 D -135 0.845838364621 I -136 0.762440347617 E -137 0.696814674095 G -138 0.694171697444 N -139 0.749712758471 D -140 0.833836259067 I -141 0.859665318009 Q -142 0.876355019161 L -143 0.885949219333 R -144 0.897939691562 L -145 0.902267940714 K -146 0.903381525567 G -147 0.916686503454 Y -148 0.921557929863 P -149 0.927028454382 A -150 0.927404110351 I -151 0.92999965633 V -152 0.931597732664 F -153 0.924649216784 Q -154 0.922458753209 H -155 0.92040991417 E -156 0.927588060483 I -157 0.924093040302 D -158 0.910404335436 H -159 0.870057203165 L -160 0.832845703588 N -161 0.821011545903 G -162 0.837337215768 V -163 0.874698004961 M -164 0.897434371122 F -165 0.910651601722 Y -166 0.886390762166 D -167 0.846522242523 H -168 0.806119227358 I -169 0.792988717014 D -170 0.783423197629 K -173 0.81070078062 P -174 0.827498047785 L -175 0.829011230154 Q -176 0.833895756303 P -177 0.839776895364 H -181 0.830196307326 V -182 0.829004564435 E - -pH -7.40 diff --git a/train_model/shifts/4839.tab b/train_model/shifts/4839.tab deleted file mode 100644 index 72d6471..0000000 --- a/train_model/shifts/4839.tab +++ /dev/null @@ -1,820 +0,0 @@ -REMARK 20 H HN 9.000 40.893 24.087 -REMARK 20 H HA 4.596 40.893 24.087 -REMARK 20 H C 178.090 40.893 24.087 -REMARK 20 H CA 59.850 40.893 24.087 -REMARK 20 H CB 30.120 40.893 24.087 -REMARK 20 H N 116.656 40.893 24.087 -REMARK 21 P HA 4.446 40.597 24.087 -REMARK 21 P C 174.330 40.597 24.087 -REMARK 21 P CA 63.720 40.597 24.087 -REMARK 21 P CB 31.740 40.597 24.087 -REMARK 21 P CG 28.030 40.597 24.087 -REMARK 53 V HN 8.760 38.953 24.087 -REMARK 53 V HA 5.096 38.953 24.087 -REMARK 53 V C 176.120 38.953 24.087 -REMARK 53 V CA 59.660 38.953 24.087 -REMARK 53 V CB 36.160 38.953 24.087 -REMARK 53 V N 115.766 38.953 24.087 -REMARK 54 M HN 9.160 45.687 24.087 -REMARK 54 M HA 4.796 45.687 24.087 -REMARK 54 M C 176.200 45.687 24.087 -REMARK 54 M CA 54.120 45.687 24.087 -REMARK 54 M CB 35.620 45.687 24.087 -REMARK 54 M CG 31.010 45.687 24.087 -REMARK 54 M N 120.116 45.687 24.087 -REMARK 55 E HN 8.610 51.090 24.087 -REMARK 55 E HA 4.326 51.090 24.087 -REMARK 55 E C 175.110 51.090 24.087 -REMARK 55 E CA 57.160 51.090 24.087 -REMARK 55 E CB 30.350 51.090 24.087 -REMARK 55 E CG 36.590 51.090 24.087 -REMARK 55 E N 121.556 51.090 24.087 -REMARK 56 A HN 8.460 53.267 24.087 -REMARK 56 A HA 4.386 53.267 24.087 -REMARK 56 A C 174.590 53.267 24.087 -REMARK 56 A CA 51.870 53.267 24.087 -REMARK 56 A CB 20.330 53.267 24.087 -REMARK 56 A N 125.986 53.267 24.087 -REMARK 69 P HA 4.436 45.357 24.087 -REMARK 69 P C 174.880 45.357 24.087 -REMARK 69 P CA 63.360 45.357 24.087 -REMARK 69 P CB 32.330 45.357 24.087 -REMARK 69 P CG 27.850 45.357 24.087 -REMARK 70 M HN 8.460 44.103 24.087 -REMARK 70 M HA 4.796 44.103 24.087 -REMARK 70 M C 176.960 44.103 24.087 -REMARK 70 M CA 55.150 44.103 24.087 -REMARK 70 M CB 35.890 44.103 24.087 -REMARK 70 M CG 32.150 44.103 24.087 -REMARK 70 M N 120.976 44.103 24.087 -REMARK 71 R HN 8.420 39.237 24.087 -REMARK 71 R HA 4.746 39.237 24.087 -REMARK 71 R C 176.150 39.237 24.087 -REMARK 71 R CA 55.450 39.237 24.087 -REMARK 71 R CB 33.030 39.237 24.087 -REMARK 71 R CG 27.900 39.237 24.087 -REMARK 71 R N 122.436 39.237 24.087 - -DATA SEQUENCE TMEHKDRPLV RVILTNTGSH PVKQRSVYIT ALLDSGADIT IISEEDWPTD -DATA SEQUENCE WPVMEAANPQ IHGIGGGIPM RKSRDMIELG VINRDGSLER PLLLFPAVAM -DATA SEQUENCE VRGSILGRDC LQGLGLRLTN L - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 M HA 4.526 - 2 M C 174.550 - 2 M CA 55.890 - 2 M CB 33.080 - 2 M CG 32.180 - 3 E HN 8.570 - 3 E HA 4.266 - 3 E C 174.960 - 3 E CA 56.900 - 3 E CB 30.580 - 3 E CG 36.420 - 3 E N 123.206 - 4 H HN 8.560 - 4 H HA 4.636 - 4 H C 176.230 - 4 H CA 55.840 - 4 H CB 29.970 - 4 H N 120.716 - 5 K HN 8.370 - 5 K HA 4.356 - 5 K C 175.140 - 5 K CA 56.520 - 5 K CB 33.420 - 5 K CG 24.870 - 5 K N 123.436 - 6 D HN 8.490 - 6 D HA 4.636 - 6 D C 175.270 - 6 D CA 54.270 - 6 D CB 41.400 - 6 D N 121.846 - 7 R HN 8.140 - 7 R HA 4.796 - 7 R CA 58.270 - 7 R CB 31.340 - 7 R CG 27.500 - 7 R N 122.456 - 8 P HA 4.516 - 8 P C 173.490 - 8 P CA 63.080 - 8 P CB 32.140 - 8 P CG 27.700 - 9 L HN 7.970 - 9 L HA 5.066 - 9 L C 173.490 - 9 L CA 54.420 - 9 L CB 44.000 - 9 L CG 27.350 - 9 L N 122.566 - 10 V HN 9.270 - 10 V HA 4.686 - 10 V C 176.930 - 10 V CA 59.720 - 10 V CB 35.330 - 10 V N 119.906 - 11 R HN 8.510 - 11 R HA 4.996 - 11 R C 176.350 - 11 R CA 55.550 - 11 R CB 31.870 - 11 R CG 27.820 - 11 R N 123.946 - 12 V HN 8.790 - 12 V HA 5.056 - 12 V C 176.900 - 12 V CA 59.790 - 12 V CB 36.590 - 12 V N 121.816 - 13 I HN 9.160 - 13 I HA 4.866 - 13 I C 175.880 - 13 I CA 59.220 - 13 I N 124.866 - 14 L HN 9.000 - 14 L HA 5.306 - 14 L C 174.520 - 14 L CA 53.110 - 14 L CB 44.330 - 14 L N 126.366 - 15 T HN 9.120 - 15 T HA 5.476 - 15 T C 177.910 - 15 T CA 61.230 - 15 T CB 71.290 - 15 T N 119.046 - 16 N HN 8.540 - 16 N HA 3.906 - 16 N C 175.540 - 16 N CA 53.790 - 16 N CB 37.390 - 16 N N 127.336 - 17 T HN 7.420 - 17 T HA 4.186 - 17 T C 175.540 - 17 T CA 62.410 - 17 T CB 69.890 - 18 G HN 8.800 - 18 G HA2 4.070 - 18 G HA3 4.070 - 18 G C 176.850 - 18 G CA 45.410 - 18 G N 110.336 - 19 S HN 8.650 - 19 S HA 4.516 - 19 S C 177.530 - 19 S CA 56.960 - 19 S CB 66.410 - 19 S N 115.936 - 22 V HN 7.840 - 22 V HA 4.616 - 22 V C 175.280 - 22 V CA 59.430 - 22 V CB 35.350 - 22 V N 116.706 - 23 K HN 10.130 - 23 K HA 4.066 - 23 K C 172.930 - 23 K CA 60.000 - 23 K CB 32.400 - 23 K CG 25.630 - 23 K N 126.576 - 24 Q HN 9.290 - 24 Q HA 4.666 - 24 Q C 175.810 - 24 Q CA 55.150 - 24 Q CB 31.130 - 24 Q N 118.926 - 25 R HN 7.520 - 25 R HA 4.596 - 25 R C 175.060 - 25 R CA 59.400 - 25 R N 117.456 - 26 S HA 4.446 - 26 S CA 57.740 - 26 S CB 63.430 - 27 V HN 7.690 - 27 V HA 4.946 - 27 V C 174.720 - 27 V N 120.316 - 28 Y HA 5.486 - 28 Y C 174.530 - 28 Y CA 56.800 - 28 Y CB 40.220 - 29 I HN 9.210 - 29 I HA 4.906 - 29 I C 176.020 - 29 I CA 59.440 - 29 I CB 42.400 - 29 I N 117.676 - 30 T HN 8.540 - 30 T HA 5.236 - 30 T C 177.820 - 30 T CA 61.320 - 30 T CB 70.730 - 30 T N 115.756 - 31 A HN 9.170 - 31 A HA 4.716 - 31 A C 176.760 - 31 A CA 50.370 - 31 A CB 23.670 - 31 A N 125.946 - 32 L HN 8.120 - 32 L HA 4.956 - 32 L C 174.730 - 32 L CA 53.940 - 32 L CB 44.720 - 32 L CG 25.340 - 32 L N 120.876 - 33 L HN 8.500 - 33 L HA 4.666 - 33 L C 175.510 - 33 L CA 55.010 - 33 L CB 42.360 - 33 L CG 27.440 - 34 D HN 8.740 - 34 D HA 4.916 - 34 D C 175.640 - 34 D CA 52.820 - 34 D CB 43.360 - 34 D N 125.746 - 35 S HN 8.550 - 35 S HA 4.016 - 35 S C 176.440 - 35 S CA 60.230 - 35 S CB 63.270 - 35 S N 119.066 - 36 G HN 8.830 - 36 G HA2 4.170 - 36 G HA3 3.580 - 36 G C 177.380 - 36 G CA 45.260 - 36 G N 109.606 - 37 A HN 7.450 - 37 A HA 4.606 - 37 A C 174.250 - 37 A CA 50.940 - 37 A CB 19.940 - 37 A N 126.006 - 38 D HN 8.810 - 38 D HA 4.346 - 38 D C 175.090 - 38 D CA 57.720 - 38 D CB 41.830 - 38 D N 122.826 - 39 I HN 7.450 - 39 I HA 4.646 - 39 I C 176.730 - 39 I CA 58.620 - 39 I CB 42.700 - 39 I N 111.576 - 40 T HN 8.790 - 40 T HA 4.526 - 40 T C 177.270 - 40 T CA 64.840 - 40 T CB 69.900 - 40 T N 124.056 - 41 I HN 8.740 - 41 I HA 4.436 - 41 I C 176.940 - 41 I CA 60.230 - 41 I CB 42.380 - 41 I N 127.276 - 42 I HN 9.370 - 42 I HA 4.566 - 42 I C 175.530 - 42 I CA 56.700 - 42 I CB 36.090 - 42 I N 127.696 - 43 S HN 8.900 - 43 S HA 4.856 - 43 S CA 57.850 - 43 S CB 64.440 - 43 S N 122.256 - 44 E HN 8.170 - 44 E HA 3.916 - 44 E C 172.900 - 44 E CA 59.820 - 44 E CB 30.100 - 44 E CG 37.270 - 44 E N 126.096 - 45 E HN 8.190 - 45 E HA 4.146 - 45 E C 173.540 - 45 E CA 59.060 - 45 E CB 30.010 - 45 E CG 36.890 - 45 E N 116.756 - 46 D HN 7.610 - 46 D HA 4.636 - 46 D C 175.850 - 46 D CA 54.930 - 46 D CB 43.270 - 46 D N 118.556 - 47 W HN 7.580 - 47 W HA 4.506 - 47 W C 177.300 - 47 W CA 54.470 - 47 W CB 30.840 - 47 W N 123.186 - 48 P HA 3.956 - 48 P C 173.000 - 48 P CA 63.120 - 48 P CB 31.140 - 49 T HN 8.090 - 49 T HA 3.996 - 49 T C 175.550 - 49 T CA 65.110 - 49 T CB 69.350 - 49 T N 113.796 - 50 D HN 8.240 - 50 D HA 4.726 - 50 D C 175.090 - 50 D CA 52.910 - 50 D CB 39.780 - 50 D N 117.456 - 51 W HN 7.810 - 51 W HA 5.306 - 51 W C 174.720 - 51 W CA 53.840 - 51 W CB 27.270 - 51 W N 124.126 - 52 P HA 4.706 - 52 P C 173.610 - 52 P CA 63.740 - 52 P CB 32.970 - 57 A HN 8.330 - 57 A HA 4.316 - 57 A C 174.020 - 57 A CA 52.530 - 57 A CB 19.640 - 57 A N 124.086 - 58 N HN 8.430 - 58 N HA 4.986 - 58 N C 177.350 - 58 N CA 51.500 - 58 N CB 39.260 - 58 N N 118.606 - 59 P HA 4.436 - 59 P C 174.230 - 59 P CA 63.840 - 59 P CB 32.360 - 59 P CG 27.380 - 60 Q HN 8.320 - 60 Q HA 4.316 - 60 Q C 175.010 - 60 Q CA 56.320 - 60 Q CB 29.310 - 60 Q CG 34.210 - 61 I HN 7.870 - 61 I HA 4.136 - 61 I C 175.220 - 61 I CA 61.320 - 61 I CB 38.770 - 61 I N 120.696 - 62 H HN 8.460 - 62 H HA 4.706 - 62 H C 175.800 - 62 H CA 56.060 - 62 H CB 29.820 - 63 G HN 8.320 - 63 G HA2 3.990 - 63 G HA3 3.870 - 63 G C 176.910 - 63 G CA 45.470 - 63 G N 110.096 - 64 I HN 8.100 - 64 I HA 4.236 - 64 I C 174.140 - 64 I CA 61.680 - 64 I CB 38.900 - 64 I N 120.476 - 65 G HN 8.590 - 65 G HA2 3.890 - 65 G HA3 3.890 - 65 G C 176.350 - 65 G CA 45.570 - 65 G N 113.116 - 66 G HN 8.250 - 66 G HA2 3.890 - 66 G HA3 3.670 - 66 G C 176.350 - 66 G CA 45.570 - 66 G N 108.716 - 67 G HN 8.260 - 67 G HA2 3.890 - 67 G HA3 3.890 - 67 G C 177.360 - 67 G CA 45.800 - 67 G N 108.986 - 68 I HN 7.780 - 68 I HA 4.546 - 68 I C 176.950 - 68 I CA 58.860 - 68 I CB 39.120 - 68 I N 120.846 - 72 K HN 8.570 - 72 K HA 4.916 - 72 K C 175.470 - 72 K CA 54.840 - 72 K CB 36.330 - 72 K CG 24.600 - 72 K N 119.536 - 73 S HN 8.190 - 73 S HA 4.276 - 73 S C 176.780 - 73 S CA 59.840 - 73 S CB 65.000 - 73 S N 115.756 - 74 R HN 8.580 - 74 R HA 4.296 - 74 R C 174.540 - 74 R CA 58.240 - 74 R CB 32.120 - 74 R N 125.386 - 75 D HN 8.030 - 75 D HA 5.106 - 75 D C 175.530 - 75 D CA 53.330 - 75 D CB 42.650 - 75 D N 115.566 - 76 M HN 8.800 - 76 M HA 4.506 - 76 M C 175.990 - 76 M CA 57.080 - 76 M CB 32.730 - 76 M CG 32.470 - 76 M N 123.116 - 77 I HN 8.990 - 77 I HA 4.736 - 77 I C 176.750 - 77 I CA 56.800 - 77 I CB 38.700 - 77 I N 132.046 - 78 E HN 9.130 - 78 E HA 5.046 - 78 E C 176.040 - 78 E CA 54.940 - 78 E CB 31.920 - 78 E N 126.386 - 80 G HN 9.400 - 80 G HA2 4.250 - 80 G HA3 3.420 - 80 G CA 44.920 - 80 G N 114.776 - 81 V HN 8.570 - 81 V HA 4.206 - 81 V C 176.500 - 81 V CA 63.300 - 81 V CB 32.970 - 81 V N 125.866 - 82 I HN 8.450 - 82 I HA 4.466 - 82 I C 174.780 - 82 I CA 60.370 - 82 I CB 38.430 - 82 I N 128.646 - 83 N HN 8.990 - 83 N HA 4.816 - 83 N C 173.160 - 83 N CA 53.460 - 83 N CB 40.040 - 83 N N 125.366 - 84 R HN 8.890 - 84 R HA 4.166 - 84 R C 174.170 - 84 R CA 59.350 - 84 R CB 29.980 - 84 R CG 30.000 - 84 R N 121.146 - 85 D HN 7.990 - 85 D HA 4.616 - 85 D C 174.080 - 85 D CA 53.780 - 85 D CB 40.410 - 85 D N 116.526 - 86 G HN 8.230 - 86 G HA2 3.460 - 86 G HA3 3.460 - 86 G C 176.980 - 86 G CA 45.290 - 86 G N 109.266 - 87 S HN 8.130 - 87 S HA 4.426 - 87 S C 178.710 - 87 S CA 58.550 - 87 S CB 64.710 - 87 S N 117.156 - 88 L HN 8.330 - 88 L HA 4.896 - 88 L C 176.830 - 88 L CA 54.740 - 88 L CB 43.800 - 88 L N 121.906 - 91 P C 174.750 - 91 P CA 63.320 - 91 P CB 33.340 - 92 L HN 8.550 - 92 L HA 4.766 - 92 L C 175.920 - 92 L CA 53.600 - 92 L CB 45.350 - 92 L CG 27.400 - 92 L N 122.326 - 93 L HN 8.230 - 93 L HA 5.296 - 93 L C 174.590 - 93 L CA 54.030 - 93 L CB 43.060 - 93 L N 123.656 - 94 L HN 9.020 - 94 L HA 4.716 - 94 L C 176.970 - 94 L CA 54.870 - 94 L CB 45.960 - 94 L N 123.306 - 95 F HN 8.730 - 95 F HA 5.186 - 95 F CB 38.710 - 95 F N 120.016 - 96 P HA 4.656 - 96 P C 176.540 - 96 P CA 62.880 - 96 P CB 32.610 - 96 P CG 27.390 - 97 A HN 7.360 - 97 A HA 4.896 - 97 A C 175.480 - 97 A CA 51.210 - 97 A CB 21.080 - 97 A N 121.426 - 98 V HN 8.020 - 98 V HA 5.006 - 98 V C 174.800 - 98 V CA 61.060 - 98 V CB 34.930 - 98 V N 120.376 - 99 A HN 8.120 - 99 A HA 4.846 - 99 A C 174.880 - 99 A CA 50.990 - 99 A CB 24.340 - 99 A N 126.376 - 100 M HN 8.960 - 100 M HA 4.776 - 100 M C 176.640 - 100 M CA 55.520 - 100 M CB 30.630 - 100 M CG 32.640 - 100 M N 124.466 - 101 V HN 7.470 - 101 V HA 4.616 - 101 V C 175.460 - 101 V CA 59.360 - 101 V CB 34.810 - 101 V N 118.136 - 102 R HN 8.660 - 102 R HA 4.276 - 102 R C 174.810 - 102 R CA 57.350 - 102 R CB 29.720 - 102 R CG 27.450 - 102 R N 122.746 - 103 G HN 7.800 - 103 G HA2 4.080 - 103 G HA3 4.080 - 103 G C 178.560 - 103 G CA 44.880 - 103 G N 110.386 - 104 S HN 8.920 - 104 S HA 3.916 - 104 S C 177.460 - 104 S CA 61.280 - 104 S CB 63.980 - 104 S N 120.396 - 105 I HN 9.410 - 105 I HA 4.856 - 105 I C 176.710 - 105 I CA 60.240 - 105 I CB 43.510 - 105 I N 124.386 - 106 L HN 9.150 - 106 L HA 4.666 - 106 L C 175.670 - 106 L CA 54.090 - 106 L CB 42.420 - 106 L N 126.126 - 107 G HN 8.060 - 107 G HA2 3.890 - 107 G HA3 3.920 - 107 G C 175.530 - 107 G CA 43.540 - 107 G N 110.106 - 108 R HN 8.960 - 108 R HA 3.816 - 108 R C 174.000 - 108 R CA 60.240 - 108 R CB 31.140 - 108 R CG 28.760 - 108 R N 118.236 - 109 D HN 8.070 - 109 D HA 4.296 - 109 D C 172.990 - 109 D CA 56.530 - 109 D CB 38.110 - 109 D N 118.796 - 110 C HN 8.290 - 110 C HA 4.526 - 110 C C 175.190 - 110 C CA 60.920 - 110 C CB 28.120 - 110 C N 120.616 - 111 L HN 8.140 - 111 L HA 4.066 - 111 L C 172.120 - 111 L CA 58.070 - 111 L CB 42.230 - 111 L CG 25.400 - 111 L N 119.466 - 112 Q HN 8.480 - 112 Q HA 4.266 - 112 Q C 172.830 - 112 Q CA 58.230 - 112 Q CB 28.650 - 112 Q CG 34.300 - 112 Q N 117.426 - 113 G HN 7.990 - 113 G HA2 4.050 - 113 G HA3 3.790 - 113 G C 176.210 - 113 G CA 46.470 - 113 G N 108.306 - 114 L HN 7.790 - 114 L HA 4.456 - 114 L C 173.250 - 114 L CA 55.440 - 114 L CB 43.390 - 114 L N 120.036 - 115 G HN 8.100 - 115 G HA2 3.890 - 115 G HA3 3.890 - 115 G C 176.270 - 115 G CA 46.490 - 115 G N 108.586 - 116 L HN 7.920 - 116 L HA 4.326 - 116 L C 173.990 - 116 L CA 55.380 - 116 L CB 42.680 - 116 L CG 27.190 - 116 L N 120.906 - 117 R HN 8.370 - 117 R HA 4.396 - 117 R C 174.670 - 117 R CA 56.100 - 117 R CB 31.720 - 117 R CG 27.400 - 117 R N 121.706 - 118 L HN 8.270 - 118 L HA 4.356 - 118 L C 173.560 - 118 L CA 56.000 - 118 L CB 42.380 - 118 L CG 27.430 - 118 L N 122.886 - 119 T HN 7.840 - 119 T HA 4.346 - 119 T C 176.960 - 119 T CA 62.320 - 119 T CB 69.840 - 119 T N 111.726 - 120 N HN 8.290 - 120 N HA 4.806 - 120 N C 177.110 - 120 N CA 53.490 - 120 N CB 39.240 - 120 N N 120.736 - 121 L HN 7.640 - 121 L HA 4.216 - 121 L C 174.600 - 121 L CA 57.120 - 121 L CB 43.570 - 121 L CG 27.580 - 121 L N 127.366 - -S2 -2 0.58014805136 M -3 0.588379939991 E -4 0.607257565248 H -5 0.66887095464 K -6 0.738364546307 D -7 0.814544268744 R -8 0.850782023361 P -9 0.869870876976 L -10 0.873681327771 V -11 0.874275432801 R -12 0.886977967757 V -13 0.898757572691 I -14 0.911072657021 L -15 0.894743910228 T -16 0.825691119759 N -17 0.774012494403 T -18 0.762208428829 G -19 0.805505095873 S -22 0.882918175714 V -23 0.88139367423 K -24 0.84776963735 Q -25 0.834402600156 R -26 0.828113296642 S -27 0.859638540972 V -28 0.881739275302 Y -29 0.896232504933 I -30 0.894290844852 T -31 0.879672016221 A -32 0.852421719445 L -33 0.814323043321 L -34 0.790621736445 D -35 0.798928160503 S -36 0.829882800989 G -37 0.866799159566 A -38 0.885242369258 D -39 0.889005185651 I -40 0.886756729294 T -41 0.876345836571 I -42 0.881005657424 I -43 0.878421227618 S -44 0.883943715414 E -45 0.870844219582 E -46 0.864111172968 D -47 0.855949643075 W -48 0.837470117983 P -49 0.814529106493 T -50 0.794907152344 D -51 0.808872288926 W -52 0.827311678682 P -57 0.740923797946 A -58 0.72801222998 N -59 0.652511184228 P -60 0.566109440298 Q -61 0.544274736696 I -62 0.577902525152 H -63 0.644255953897 G -64 0.660003175476 I -65 0.671887268411 G -66 0.699615470559 G -67 0.745519506099 G -68 0.785206442691 I -72 0.841557650259 K -73 0.8134693164 S -74 0.768688000289 R -75 0.774572051882 D -76 0.795332885565 M -77 0.85000611239 I -78 0.837471149021 E -80 0.783767762422 G -81 0.764671651504 V -82 0.773592437034 I -83 0.78040148284 N -84 0.812381012988 R -85 0.818772648921 D -86 0.824959860904 G -87 0.811694668105 S -88 0.806316088678 L -91 0.831353242607 P -92 0.847432697435 L -93 0.849091927955 L -94 0.801536908974 L -95 0.785895094254 F -96 0.793748351415 P -97 0.84913613812 A -98 0.870411668855 V -99 0.873408050355 A -100 0.845938166291 M -101 0.836869559227 V -102 0.832591670724 R -103 0.851296087126 G -104 0.864326270687 S -105 0.850159861072 I -106 0.843403466405 L -107 0.841891961472 G -108 0.863760693152 R -109 0.874251437476 D -110 0.871602713005 C -111 0.870635643719 L -112 0.855348748643 Q -113 0.829906023024 G -114 0.802429366599 L -115 0.760005093613 G -116 0.744636459724 L -117 0.723564173819 R -118 0.725628756217 L -119 0.703407221405 T -120 0.681281785441 N -121 0.665149943268 L - -pH -6.00 diff --git a/train_model/shifts/4840.tab b/train_model/shifts/4840.tab deleted file mode 100644 index 22c797f..0000000 --- a/train_model/shifts/4840.tab +++ /dev/null @@ -1,1026 +0,0 @@ -REMARK 41 E HN 8.150 31.463 19.166 -REMARK 41 E HA 4.879 31.463 19.166 -REMARK 41 E N 116.200 31.463 19.166 -REMARK 41 E CA 56.860 31.463 19.166 -REMARK 41 E CB 29.960 31.463 19.166 - -DATA SEQUENCE MRVLLLGPPG AGKGTQAVKL AEKLGIPQIS TGELFRRNIE EGTKLGVEAK -DATA SEQUENCE RYLDAGDLVP SDLTNELVDD RLNNPDAANG FILDGYPRSV EQAKALHEML -DATA SEQUENCE ERRGTDIDAV LEFRVSEEVL LERLKGRGRA DDTDDVILNR MKVYRDETAP -DATA SEQUENCE LLEYYRDQLK TVDAVGTMDE VFARALRALG K - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 R HN 9.730 - 2 R HA 4.869 - 2 R N 124.300 - 2 R CA 55.660 - 2 R CB 29.660 - 3 V HN 8.480 - 3 V HA 5.829 - 3 V N 125.200 - 3 V CA 60.260 - 3 V CB 35.960 - 4 L HN 8.210 - 4 L HA 5.959 - 4 L N 125.400 - 4 L CA 52.860 - 4 L CB 44.760 - 5 L HN 8.350 - 5 L HA 5.899 - 5 L N 121.200 - 5 L CA 53.160 - 5 L CB 43.160 - 6 L HN 9.330 - 6 L HA 5.639 - 6 L N 123.500 - 6 L CA 53.160 - 6 L CB 45.860 - 7 G HN 8.550 - 7 G N 109.900 - 7 G CA 45.460 - 10 G CA 45.260 - 11 A HN 8.030 - 11 A N 122.500 - 11 A CA 52.960 - 11 A CB 18.960 - 12 G HN 8.420 - 12 G N 108.200 - 12 G CA 45.260 - 15 T CA 65.960 - 15 T CB 68.760 - 16 Q HN 7.790 - 16 Q N 119.400 - 16 Q CA 57.360 - 16 Q CB 26.760 - 17 A HN 8.930 - 17 A HA 4.469 - 17 A N 122.100 - 17 A CA 55.960 - 17 A CB 17.960 - 18 V HN 7.040 - 18 V HA 4.219 - 18 V N 114.800 - 18 V CA 65.860 - 18 V CB 31.960 - 19 K HN 7.380 - 19 K HA 4.569 - 19 K N 120.200 - 19 K CA 59.160 - 19 K CB 31.760 - 20 L HN 9.330 - 20 L HA 4.769 - 20 L N 121.500 - 20 L CA 58.160 - 20 L CB 42.660 - 21 A HN 8.290 - 21 A HA 4.629 - 21 A N 123.700 - 21 A CA 55.660 - 21 A CB 18.260 - 22 E HN 7.780 - 22 E HA 4.679 - 22 E N 116.900 - 22 E CA 58.760 - 22 E CB 29.360 - 23 K HN 7.850 - 23 K HA 4.899 - 23 K N 119.200 - 23 K CA 57.360 - 23 K CB 32.460 - 24 L HN 8.650 - 24 L HA 4.949 - 24 L N 116.700 - 24 L CA 55.260 - 24 L CB 42.060 - 25 G HN 8.600 - 25 G HA2 4.000 - 25 G HA3 4.020 - 25 G N 110.400 - 25 G CA 46.860 - 26 I HN 7.660 - 26 I HA 5.429 - 26 I N 113.700 - 26 I CA 57.560 - 26 I CB 39.160 - 27 P CA 62.560 - 27 P CB 32.160 - 28 Q HN 8.380 - 28 Q HA 5.679 - 28 Q N 119.300 - 28 Q CA 53.960 - 28 Q CB 28.460 - 29 I HN 9.450 - 29 I HA 4.819 - 29 I N 128.200 - 29 I CA 60.860 - 29 I CB 39.760 - 30 S HN 8.270 - 30 S HA 6.239 - 30 S N 122.400 - 30 S CA 54.960 - 30 S CB 64.660 - 31 T HN 8.470 - 31 T N 118.800 - 31 T CA 66.460 - 32 G HN 8.740 - 32 G HA2 3.950 - 32 G HA3 4.080 - 32 G N 109.600 - 32 G CA 47.360 - 33 E HN 7.410 - 33 E HA 4.929 - 33 E N 122.700 - 33 E CA 58.160 - 33 E CB 29.360 - 34 L HN 8.070 - 34 L HA 4.739 - 34 L N 120.600 - 34 L CA 57.660 - 34 L CB 41.660 - 35 F HN 8.550 - 35 F HA 4.799 - 35 F N 120.000 - 35 F CA 61.460 - 35 F CB 37.960 - 36 R HN 7.940 - 36 R HA 4.599 - 36 R N 119.200 - 36 R CA 60.060 - 36 R CB 29.760 - 37 R HN 8.800 - 37 R HA 4.749 - 37 R N 118.400 - 37 R CA 59.160 - 37 R CB 29.560 - 38 N HN 7.600 - 38 N HA 4.989 - 38 N N 116.500 - 38 N CA 57.560 - 38 N CB 38.460 - 39 I HN 8.430 - 39 I HA 4.149 - 39 I N 120.500 - 39 I CA 66.060 - 39 I CB 37.860 - 40 E HN 8.700 - 40 E HA 4.669 - 40 E N 121.800 - 40 E CA 59.460 - 40 E CB 29.460 - 42 G HN 7.880 - 42 G HA2 3.980 - 42 G HA3 3.890 - 42 G N 109.900 - 42 G CA 46.460 - 43 T HN 7.860 - 43 T HA 4.969 - 43 T N 110.200 - 43 T CA 60.760 - 43 T CB 70.360 - 44 K HN 8.810 - 44 K HA 4.659 - 44 K N 122.400 - 44 K CA 60.160 - 44 K CB 31.960 - 45 L HN 8.300 - 45 L HA 4.769 - 45 L N 117.300 - 45 L CA 57.160 - 45 L CB 41.860 - 46 G HN 8.240 - 46 G HA2 3.650 - 46 G HA3 3.520 - 46 G N 109.000 - 46 G CA 46.460 - 47 V HN 8.740 - 47 V HA 4.259 - 47 V N 122.000 - 47 V CA 66.360 - 47 V CB 31.560 - 48 E HN 7.490 - 48 E HA 4.789 - 48 E N 120.200 - 48 E CA 58.860 - 48 E CB 29.360 - 49 A HN 8.540 - 49 A HA 4.759 - 49 A N 120.500 - 49 A CA 55.360 - 49 A CB 18.460 - 50 K HN 8.480 - 50 K HA 4.459 - 50 K N 118.200 - 50 K CA 59.160 - 50 K CB 32.560 - 51 R HN 7.420 - 51 R HA 4.669 - 51 R N 117.800 - 51 R CA 59.360 - 51 R CB 29.760 - 52 Y HN 7.300 - 52 Y HA 4.819 - 52 Y N 117.800 - 52 Y CA 61.660 - 52 Y CB 37.960 - 53 L HN 8.060 - 53 L HA 4.809 - 53 L N 120.400 - 53 L CA 58.260 - 53 L CB 41.260 - 54 D HN 9.180 - 54 D HA 5.039 - 54 D N 121.200 - 54 D CA 56.760 - 54 D CB 39.760 - 55 A HN 7.210 - 55 A HA 5.059 - 55 A N 120.300 - 55 A CA 51.860 - 55 A CB 19.360 - 56 G HN 7.960 - 56 G HA2 4.230 - 56 G HA3 3.890 - 56 G N 107.700 - 56 G CA 45.360 - 57 D HN 8.070 - 57 D HA 5.569 - 57 D N 121.200 - 57 D CA 52.660 - 57 D CB 43.660 - 58 L HN 8.200 - 58 L HA 4.889 - 58 L N 120.400 - 58 L CA 53.960 - 58 L CB 42.160 - 59 V HN 8.150 - 59 V HA 4.179 - 59 V N 123.700 - 59 V CA 60.260 - 59 V CB 31.760 - 61 S CA 61.760 - 61 S CB 62.760 - 62 D HN 8.740 - 62 D HA 5.069 - 62 D N 118.400 - 62 D CA 56.760 - 62 D CB 39.360 - 63 L HN 7.240 - 63 L HA 4.849 - 63 L N 122.000 - 63 L CA 57.560 - 63 L CB 41.560 - 64 T HN 7.810 - 64 T HA 4.319 - 64 T N 116.300 - 64 T CA 58.760 - 64 T CB 67.460 - 65 N HN 8.330 - 65 N HA 4.799 - 65 N N 119.000 - 65 N CA 56.160 - 65 N CB 37.160 - 66 E HN 7.640 - 66 E HA 4.649 - 66 E N 119.600 - 66 E CA 59.360 - 66 E CB 29.360 - 67 L HN 8.130 - 67 L HA 4.479 - 67 L N 121.400 - 67 L CA 58.460 - 67 L CB 42.260 - 68 V HN 7.850 - 68 V HA 3.639 - 68 V N 122.100 - 68 V CA 67.260 - 68 V CB 31.060 - 69 D HN 8.220 - 69 D HA 4.859 - 69 D N 120.700 - 69 D CA 57.460 - 69 D CB 41.360 - 70 D HN 7.800 - 70 D HA 4.899 - 70 D N 114.900 - 70 D CA 56.860 - 70 D CB 42.260 - 71 R HN 7.640 - 71 R HA 4.839 - 71 R N 121.500 - 71 R CA 56.860 - 71 R CB 28.460 - 72 L HN 8.090 - 72 L HA 4.509 - 72 L N 118.900 - 72 L CA 55.560 - 72 L CB 40.060 - 73 N HN 7.480 - 73 N HA 5.439 - 73 N N 116.600 - 73 N CA 52.560 - 73 N CB 38.460 - 74 N HN 7.500 - 74 N HA 5.449 - 74 N N 123.000 - 74 N CA 51.860 - 74 N CB 39.160 - 75 P CA 64.760 - 75 P CB 31.860 - 76 D HN 8.990 - 76 D HA 4.939 - 76 D N 119.500 - 76 D CA 55.660 - 76 D CB 38.260 - 77 A HN 7.940 - 77 A HA 5.589 - 77 A N 124.700 - 77 A CA 51.360 - 77 A CB 17.960 - 78 A HN 7.700 - 78 A HA 4.759 - 78 A N 123.500 - 78 A CA 55.260 - 78 A CB 18.560 - 79 N HN 8.430 - 79 N HA 5.659 - 79 N N 113.400 - 79 N CA 52.260 - 79 N CB 39.060 - 80 G HN 7.420 - 80 G HA2 4.830 - 80 G HA3 3.140 - 80 G N 107.700 - 80 G CA 44.360 - 81 F HN 8.230 - 81 F HA 5.649 - 81 F N 111.200 - 81 F CA 56.960 - 81 F CB 39.760 - 82 I HN 8.700 - 82 I HA 5.719 - 82 I N 119.500 - 82 I CA 59.460 - 82 I CB 40.160 - 83 L HN 9.280 - 83 L HA 6.069 - 83 L N 130.600 - 83 L CA 54.260 - 83 L CB 45.560 - 84 D HN 8.640 - 84 D HA 5.829 - 84 D N 122.700 - 84 D CA 52.960 - 84 D CB 44.360 - 85 G HN 8.930 - 85 G HA2 3.800 - 85 G HA3 4.710 - 85 G N 113.800 - 85 G CA 45.160 - 86 Y HN 7.500 - 86 Y HA 4.929 - 86 Y N 121.700 - 86 Y CA 54.960 - 86 Y CB 42.160 - 87 P CA 62.060 - 87 P CB 35.460 - 88 R HN 8.830 - 88 R HA 5.169 - 88 R N 116.300 - 88 R CA 54.860 - 88 R CB 30.660 - 89 S HN 7.450 - 89 S HA 5.469 - 89 S N 112.200 - 89 S CA 55.160 - 89 S CB 66.660 - 90 V HN 9.530 - 90 V HA 4.959 - 90 V N 124.400 - 90 V CA 66.060 - 90 V CB 30.760 - 91 E HN 8.610 - 91 E HA 4.559 - 91 E N 121.200 - 91 E CA 60.560 - 91 E CB 28.360 - 92 Q HN 7.670 - 92 Q HA 4.769 - 92 Q N 120.200 - 92 Q CA 58.460 - 92 Q CB 28.060 - 93 A HN 8.060 - 93 A HA 4.449 - 93 A N 125.900 - 93 A CA 55.160 - 93 A CB 17.660 - 94 K HN 8.330 - 94 K HA 4.739 - 94 K N 120.600 - 94 K CA 59.860 - 94 K CB 32.160 - 95 A HN 7.710 - 95 A HA 4.869 - 95 A N 124.600 - 95 A CA 55.260 - 95 A CB 18.760 - 96 L HN 9.010 - 96 L HA 5.129 - 96 L N 122.800 - 96 L CA 57.360 - 96 L CB 40.260 - 97 H HN 8.480 - 97 H N 118.900 - 97 H CA 59.760 - 97 H CB 28.360 - 98 E HN 8.120 - 98 E HA 4.869 - 98 E N 119.600 - 98 E CA 59.560 - 98 E CB 29.160 - 99 M HN 8.360 - 99 M HA 4.669 - 99 M N 119.600 - 99 M CA 58.960 - 99 M CB 32.560 - 100 L HN 8.180 - 100 L HA 4.739 - 100 L N 120.300 - 100 L CA 56.860 - 100 L CB 39.660 - 101 E HN 8.940 - 101 E HA 4.759 - 101 E N 126.000 - 101 E CA 59.960 - 101 E CB 28.960 - 102 R HN 7.900 - 102 R HA 4.769 - 102 R N 119.800 - 102 R CA 58.960 - 102 R CB 30.260 - 103 R HN 7.250 - 103 R HA 5.069 - 103 R N 117.500 - 103 R CA 55.260 - 103 R CB 30.860 - 104 G HN 8.110 - 104 G HA2 4.140 - 104 G HA3 4.040 - 104 G N 109.800 - 104 G CA 45.960 - 105 T HN 8.060 - 105 T HA 5.419 - 105 T N 114.900 - 105 T CA 59.460 - 105 T CB 70.360 - 106 D HN 8.620 - 106 D HA 5.389 - 106 D N 117.700 - 106 D CA 52.660 - 106 D CB 42.660 - 107 I HN 9.270 - 107 I HA 4.439 - 107 I N 120.500 - 107 I CA 59.260 - 107 I CB 37.660 - 108 D HN 9.180 - 108 D HA 5.429 - 108 D N 125.000 - 108 D CA 56.160 - 108 D CB 43.760 - 109 A HN 7.580 - 109 A HA 5.409 - 109 A N 118.700 - 109 A CA 51.460 - 109 A CB 22.460 - 110 V HN 7.980 - 110 V HA 5.219 - 110 V N 122.800 - 110 V CA 60.660 - 110 V CB 33.460 - 111 L HN 8.970 - 111 L HA 5.709 - 111 L N 127.200 - 111 L CA 52.760 - 111 L CB 42.660 - 112 E HN 8.610 - 112 E HA 5.509 - 112 E N 125.200 - 112 E CA 53.960 - 112 E CB 30.760 - 113 F HN 9.230 - 113 F HA 5.419 - 113 F N 130.000 - 113 F CA 57.360 - 113 F CB 38.060 - 114 R HN 8.870 - 114 R HA 5.269 - 114 R N 126.000 - 114 R CA 55.260 - 114 R CB 31.760 - 115 V HN 8.540 - 115 V HA 4.939 - 115 V N 124.900 - 115 V CA 60.260 - 115 V CB 34.460 - 116 S HN 7.460 - 116 S HA 5.039 - 116 S N 120.700 - 116 S CA 57.760 - 116 S CB 64.360 - 117 E HN 9.240 - 117 E HA 4.909 - 117 E N 124.200 - 117 E CA 60.660 - 117 E CB 29.460 - 118 E HN 8.990 - 118 E HA 4.669 - 118 E N 117.400 - 118 E CA 59.960 - 118 E CB 28.660 - 119 V HN 7.310 - 119 V HA 4.449 - 119 V N 121.400 - 119 V CA 65.360 - 119 V CB 31.460 - 120 L HN 8.190 - 120 L HA 4.519 - 120 L N 122.100 - 120 L CA 58.060 - 120 L CB 41.460 - 121 L HN 8.380 - 121 L HA 4.599 - 121 L N 118.500 - 121 L CA 58.460 - 121 L CB 41.760 - 122 E HN 7.380 - 122 E HA 4.649 - 122 E N 118.100 - 122 E CA 59.160 - 122 E CB 29.460 - 123 R HN 8.300 - 123 R HA 4.759 - 123 R N 119.400 - 123 R CA 58.660 - 123 R CB 30.560 - 124 L HN 8.420 - 124 L HA 4.799 - 124 L N 119.500 - 124 L CA 56.760 - 124 L CB 41.960 - 125 K HN 8.200 - 125 K HA 4.779 - 125 K N 120.700 - 125 K CA 58.560 - 125 K CB 31.860 - 126 G HN 8.140 - 126 G HA2 4.040 - 126 G HA3 4.100 - 126 G N 108.000 - 126 G CA 45.560 - 127 R HN 7.740 - 127 R N 120.000 - 127 R CA 56.160 - 127 R CB 30.560 - 128 G HN 8.030 - 128 G N 109.000 - 128 G CA 45.360 - 129 R HN 8.460 - 129 R N 121.600 - 129 R CA 55.760 - 129 R CB 30.560 - 130 A HN 8.590 - 130 A HA 4.899 - 130 A N 125.800 - 130 A CA 53.560 - 130 A CB 18.560 - 131 D HN 8.310 - 131 D HA 5.269 - 131 D N 116.400 - 131 D CA 53.660 - 131 D CB 40.260 - 132 D HN 7.790 - 132 D HA 5.419 - 132 D N 121.500 - 132 D CA 54.260 - 132 D CB 40.960 - 133 T HN 7.740 - 133 T HA 5.089 - 133 T N 112.000 - 133 T CA 60.860 - 133 T CB 70.360 - 134 D HN 8.780 - 134 D HA 4.889 - 134 D N 121.800 - 134 D CA 57.460 - 134 D CB 39.860 - 135 D HN 8.460 - 135 D HA 4.979 - 135 D N 116.900 - 135 D CA 56.960 - 135 D CB 40.160 - 136 V HN 7.550 - 136 V HA 4.409 - 136 V N 121.700 - 136 V CA 65.960 - 136 V CB 31.860 - 137 I HN 8.000 - 137 I HA 4.279 - 137 I N 122.200 - 137 I CA 64.860 - 137 I CB 37.260 - 138 L HN 8.650 - 138 L HA 4.769 - 138 L N 120.500 - 138 L CA 58.160 - 138 L CB 41.060 - 139 N HN 8.170 - 139 N HA 5.219 - 139 N N 119.500 - 139 N CA 56.660 - 139 N CB 38.260 - 140 R HN 8.170 - 140 R HA 4.759 - 140 R N 120.700 - 140 R CA 59.360 - 140 R CB 29.660 - 141 M HN 8.240 - 141 M HA 4.949 - 141 M N 120.400 - 141 M CA 58.860 - 141 M CB 32.460 - 142 K HN 7.950 - 142 K HA 4.699 - 142 K N 122.700 - 142 K CA 59.960 - 142 K CB 31.760 - 143 V HN 8.070 - 143 V HA 4.469 - 143 V N 119.700 - 143 V CA 66.360 - 143 V CB 31.460 - 144 Y HN 7.870 - 144 Y HA 4.989 - 144 Y N 119.700 - 144 Y CA 61.360 - 144 Y CB 37.660 - 145 R HN 8.400 - 145 R HA 4.349 - 145 R N 122.700 - 145 R CA 59.860 - 145 R CB 29.760 - 146 D HN 8.490 - 146 D HA 5.099 - 146 D N 120.700 - 146 D CA 56.960 - 146 D CB 40.160 - 147 E HN 8.500 - 147 E HA 4.799 - 147 E N 118.600 - 147 E CA 58.360 - 147 E CB 30.160 - 148 T HN 7.870 - 148 T HA 4.339 - 148 T N 113.100 - 148 T CA 64.460 - 148 T CB 69.060 - 149 A HN 7.860 - 149 A HA 4.819 - 149 A N 127.000 - 149 A CA 57.160 - 150 P CA 65.360 - 150 P CB 31.360 - 151 L HN 7.450 - 151 L HA 4.669 - 151 L N 118.900 - 151 L CA 57.260 - 151 L CB 41.860 - 152 L HN 7.940 - 152 L HA 4.559 - 152 L N 119.000 - 152 L CA 57.760 - 152 L CB 39.560 - 153 E HN 7.130 - 153 E HA 4.749 - 153 E N 115.700 - 153 E CA 58.560 - 153 E CB 29.660 - 154 Y HN 7.890 - 154 Y HA 4.489 - 154 Y N 122.800 - 154 Y CA 62.160 - 154 Y CB 38.460 - 155 Y HN 8.050 - 155 Y HA 5.479 - 155 Y N 115.400 - 155 Y CA 57.960 - 155 Y CB 37.460 - 156 R HN 7.020 - 156 R HA 4.589 - 156 R N 120.500 - 156 R CA 60.360 - 156 R CB 31.960 - 157 D HN 8.730 - 157 D HA 5.199 - 157 D N 117.500 - 157 D CA 56.560 - 157 D CB 39.760 - 158 Q HN 8.060 - 158 Q HA 5.169 - 158 Q N 117.900 - 158 Q CA 56.460 - 158 Q CB 29.760 - 159 L HN 7.350 - 159 L HA 5.369 - 159 L N 124.300 - 159 L CA 56.060 - 159 L CB 43.560 - 160 K HN 9.390 - 160 K HA 5.369 - 160 K N 127.300 - 160 K CA 53.860 - 160 K CB 34.660 - 161 T HN 8.550 - 161 T HA 5.389 - 161 T N 118.900 - 161 T CA 62.460 - 161 T CB 69.660 - 162 V HN 9.120 - 162 V HA 4.629 - 162 V N 127.200 - 162 V CA 60.360 - 162 V CB 34.360 - 163 D HN 8.560 - 163 D HA 5.209 - 163 D N 127.500 - 163 D CA 54.060 - 163 D CB 39.760 - 164 A HN 8.730 - 164 A HA 5.279 - 164 A N 131.600 - 164 A CA 50.460 - 164 A CB 18.360 - 165 V HN 8.110 - 165 V HA 4.629 - 165 V N 121.800 - 165 V CA 63.160 - 165 V CB 30.960 - 166 G HN 7.860 - 166 G HA2 4.090 - 166 G HA3 4.400 - 166 G N 115.700 - 166 G CA 43.960 - 167 T HN 9.030 - 167 T HA 5.099 - 167 T N 112.400 - 167 T CA 61.260 - 167 T CB 70.460 - 168 M HN 9.050 - 168 M N 120.200 - 168 M CA 58.960 - 168 M CB 32.660 - 169 D HN 8.260 - 169 D HA 5.279 - 169 D N 118.200 - 169 D CA 57.360 - 169 D CB 40.560 - 170 E HN 7.890 - 170 E HA 4.739 - 170 E N 124.000 - 170 E CA 59.160 - 170 E CB 29.660 - 171 V HN 8.470 - 171 V HA 4.019 - 171 V N 120.700 - 171 V CA 67.160 - 171 V CB 31.560 - 172 F HN 8.150 - 172 F HA 5.219 - 172 F N 121.900 - 172 F CA 60.460 - 172 F CB 39.260 - 173 A HN 7.710 - 173 A HA 4.469 - 173 A N 119.900 - 173 A CA 54.960 - 173 A CB 17.460 - 174 R HN 7.840 - 174 R HA 4.579 - 174 R N 118.100 - 174 R CA 59.360 - 174 R CB 30.760 - 175 A HN 8.770 - 175 A HA 4.479 - 175 A N 126.000 - 175 A CA 54.860 - 175 A CB 17.460 - 176 L HN 8.240 - 176 L HA 4.299 - 176 L N 117.200 - 176 L CA 57.860 - 176 L CB 40.760 - 177 R HN 7.840 - 177 R HA 4.809 - 177 R N 118.600 - 177 R CA 58.960 - 177 R CB 29.660 - 178 A HN 7.950 - 178 A HA 4.739 - 178 A N 123.800 - 178 A CA 54.460 - 178 A CB 17.960 - 179 L HN 7.400 - 179 L HA 4.799 - 179 L N 115.400 - 179 L CA 54.360 - 179 L CB 42.260 - 180 G HN 7.950 - 180 G HA2 3.920 - 180 G HA3 4.110 - 180 G N 108.400 - 180 G CA 45.560 - 181 K HN 7.810 - 181 K HA 4.929 - 181 K N 126.400 - 181 K CA 54.660 - 181 K CB 33.560 - -S2 -2 0.931791907256 R -3 0.938276642068 V -4 0.944604040993 L -5 0.946539501075 L -6 0.941811420862 L -7 0.936806218072 G -10 0.522196107219 G -11 0.465452855561 A -12 0.525367494162 G -15 0.853900929643 T -16 0.859690809928 Q -17 0.870916958516 A -18 0.875687309395 V -19 0.883612932672 K -20 0.882607498179 L -21 0.875285378044 A -22 0.864158717946 E -23 0.828461913485 K -24 0.822079003253 L -25 0.827926862406 G -26 0.878968193871 I -27 0.904366145801 P -28 0.926995188395 Q -29 0.928074886209 I -30 0.92534130052 S -31 0.903506127958 T -32 0.871930420769 G -33 0.863934096664 E -34 0.868901547903 L -35 0.888006735227 F -36 0.89492660071 R -37 0.896580649241 R -38 0.89439625239 N -39 0.878585245095 I -40 0.84859230289 E -42 0.792335374823 G -43 0.810567332934 T -44 0.84106398874 K -45 0.855690267677 L -46 0.856438737515 G -47 0.87042913575 V -48 0.880740950421 E -49 0.886415917648 A -50 0.884369018093 K -51 0.891836383603 R -52 0.898668042238 Y -53 0.903419688939 L -54 0.884833979129 D -55 0.857821120316 A -56 0.823192870692 G -57 0.808759979793 D -58 0.783430863477 L -59 0.773521621836 V -61 0.828682975674 S -62 0.867524305245 D -63 0.867392300282 L -64 0.863345985433 T -65 0.856817144469 N -66 0.867531907115 E -67 0.879253663807 L -68 0.898631502427 V -69 0.897004498708 D -70 0.875182104584 D -71 0.836791433469 R -72 0.81302108639 L -73 0.810132760867 N -74 0.815319269872 N -75 0.834279498245 P -76 0.85344339827 D -77 0.88325820705 A -78 0.8878179728 A -79 0.892151668095 N -80 0.898251706739 G -81 0.919305767618 F -82 0.934131318243 I -83 0.930559704168 L -84 0.901968738735 D -85 0.874254551182 G -86 0.864756843353 Y -87 0.883418962332 P -88 0.908621147405 R -89 0.927057996788 S -90 0.924247555001 V -91 0.904904452936 E -92 0.882962370168 Q -93 0.869892265859 A -94 0.877214226533 K -95 0.892368047356 A -96 0.906722546442 L -97 0.907563487399 H -98 0.894967014521 E -99 0.885253212216 M -100 0.881303077148 L -101 0.889303605786 E -102 0.86390197252 R -103 0.848850970435 R -104 0.827415591129 G -105 0.852600557227 T -106 0.870276291814 D -107 0.900956139713 I -108 0.915221506214 D -109 0.928836358298 A -110 0.934500720105 V -111 0.933491827957 L -112 0.92665451261 E -113 0.918491671758 F -114 0.906620418371 R -115 0.903562159397 V -116 0.900351076026 S -117 0.904933172506 E -118 0.897781047601 E -119 0.887921278541 V -120 0.878311560249 L -121 0.876559467682 L -122 0.874911858477 E -123 0.866419781879 R -124 0.824941403662 L -125 0.752621891952 K -126 0.595371352136 G -127 0.564772874111 R -128 0.58349896601 G -129 0.720973844647 R -130 0.787831841214 A -131 0.823656904657 D -132 0.84769229095 D -133 0.865771178677 T -134 0.879234627137 D -135 0.882122509976 D -136 0.882028588886 V -137 0.883872421921 I -138 0.887914940654 L -139 0.889685972266 N -140 0.887886818553 R -141 0.889021438171 M -142 0.893761545801 K -143 0.894792905208 V -144 0.893384766804 Y -145 0.881364613043 R -146 0.870228804941 D -147 0.866602256567 E -148 0.871427908322 T -149 0.883609637952 A -150 0.876326033008 P -151 0.877213053051 L -152 0.874737308505 L -153 0.887032286677 E -154 0.891193492001 Y -155 0.899696318082 Y -156 0.900307497294 R -157 0.898403611148 D -158 0.896860810451 Q -159 0.902917323617 L -160 0.912540047966 K -161 0.907538487746 T -162 0.903885303814 V -163 0.890769526262 D -164 0.878699150021 A -165 0.84336848902 V -166 0.83438850716 G -167 0.848713928136 T -168 0.886712193943 M -169 0.905255474084 D -170 0.900632327012 E -171 0.892331534651 V -172 0.885144290408 F -173 0.874296243998 A -174 0.855814948848 R -175 0.845426274327 A -176 0.847012965654 L -177 0.861571264641 R -178 0.835152831636 A -179 0.814549475779 L -180 0.777230601877 G -181 0.777511167248 K - -pH -1.00 diff --git a/train_model/shifts/4843.tab b/train_model/shifts/4843.tab deleted file mode 100644 index a7d2042..0000000 --- a/train_model/shifts/4843.tab +++ /dev/null @@ -1,807 +0,0 @@ - -DATA SEQUENCE GGPVPPSTAL RELIEELVNI TQNQKAPLcN GSMVWSINLT AGMYcAALES -DATA SEQUENCE LINVSGcSAI EKTQRMLSGF cPHKVSAGQF SSLHVRDTKI EVAQFVKDLL -DATA SEQUENCE LHLKKLFREG RFN -DATA SEQUENCE LHLKKLFREG RFN - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 G CA 44.940 - 1 G C 174.480 - 2 G N 108.698 - 2 G HN 8.190 - 2 G CA 44.490 - 2 G HA2 4.210 - 2 G HA3 4.150 - 3 P CA 63.120 - 3 P HA 4.490 - 3 P C 176.960 - 3 P CB 32.150 - 3 P CG 27.240 - 4 V N 121.578 - 4 V HN 8.290 - 4 V CA 59.830 - 4 V HA 4.460 - 4 V CB 32.660 - 5 P CA 61.810 - 5 P HA 4.680 - 5 P CB 31.250 - 5 P CG 27.570 - 6 P CA 64.060 - 6 P HA 4.440 - 6 P C 177.500 - 6 P CB 32.130 - 6 P CG 27.610 - 7 S N 112.928 - 7 S HN 8.160 - 7 S CA 59.980 - 7 S HA 3.970 - 7 S C 175.940 - 7 S CB 62.880 - 8 T N 117.718 - 8 T HN 7.760 - 8 T CA 65.830 - 8 T HA 4.000 - 8 T C 175.230 - 8 T CB 68.870 - 9 A N 123.598 - 9 A HN 8.040 - 9 A CA 55.230 - 9 A HA 4.210 - 9 A C 180.800 - 9 A CB 18.360 - 10 L N 119.958 - 10 L HN 8.620 - 10 L CA 57.990 - 10 L HA 4.400 - 10 L C 177.870 - 10 L CB 41.610 - 11 R N 119.408 - 11 R HN 8.230 - 11 R CA 60.060 - 11 R HA 3.570 - 11 R C 178.530 - 11 R CB 29.740 - 11 R CG 27.280 - 12 E N 116.868 - 12 E HN 8.350 - 12 E CA 59.760 - 12 E HA 3.970 - 12 E C 179.300 - 12 E CB 29.550 - 12 E CG 37.280 - 13 L N 122.778 - 13 L HN 7.900 - 13 L CA 58.250 - 13 L HA 4.550 - 13 L C 177.750 - 13 L CB 41.420 - 13 L CG 27.690 - 14 I N 119.468 - 14 I HN 8.430 - 14 I CA 66.920 - 14 I HA 3.370 - 14 I C 177.210 - 14 I CB 38.030 - 15 E N 116.378 - 15 E HN 8.260 - 15 E CA 59.680 - 15 E HA 3.850 - 15 E C 179.050 - 15 E CB 29.280 - 15 E CG 36.850 - 16 E N 121.528 - 16 E HN 7.830 - 16 E CA 58.300 - 16 E HA 4.660 - 16 E C 177.840 - 16 E CB 28.890 - 16 E CG 34.300 - 17 L N 118.568 - 17 L HN 8.310 - 17 L CA 57.860 - 17 L HA 4.120 - 17 L C 180.570 - 17 L CB 42.070 - 17 L CG 26.420 - 18 V N 121.448 - 18 V HN 8.780 - 18 V CA 67.110 - 18 V HA 3.370 - 18 V C 178.030 - 18 V CB 31.710 - 19 N N 118.318 - 19 N HN 8.050 - 19 N CA 56.730 - 19 N HA 4.460 - 19 N C 178.820 - 19 N CB 38.600 - 20 I N 111.048 - 20 I HN 8.200 - 20 I CA 64.320 - 20 I HA 4.350 - 20 I C 176.970 - 20 I CB 38.180 - 21 T N 108.718 - 21 T HN 7.580 - 21 T CA 62.630 - 21 T HA 4.470 - 21 T C 175.960 - 21 T CB 70.200 - 22 Q N 120.368 - 22 Q HN 7.950 - 22 Q CA 57.180 - 22 Q HA 4.370 - 22 Q C 176.400 - 22 Q CB 29.600 - 22 Q CG 33.960 - 23 N N 116.858 - 23 N HN 8.270 - 23 N CA 53.630 - 23 N HA 4.740 - 23 N CB 38.450 - 24 Q N 119.568 - 24 Q HN 8.140 - 24 Q CA 55.680 - 24 Q HA 4.390 - 24 Q C 176.440 - 24 Q CB 29.410 - 24 Q CG 33.850 - 25 K N 121.768 - 25 K HN 8.490 - 25 K CA 56.930 - 25 K HA 4.280 - 25 K C 175.880 - 25 K CB 32.820 - 25 K CG 24.930 - 26 A N 122.198 - 26 A HN 7.730 - 26 A CA 49.970 - 26 A HA 4.710 - 26 A CB 19.080 - 27 P CA 63.160 - 27 P HA 4.340 - 27 P C 177.620 - 27 P CB 32.500 - 27 P CG 27.880 - 28 L N 125.608 - 28 L HN 8.380 - 28 L CA 55.800 - 28 L HA 4.250 - 28 L C 177.730 - 28 L CB 42.860 - 28 L CG 27.030 - 29 c N 120.498 - 29 c HN 9.700 - 29 c CA 53.280 - 29 c HA 4.590 - 29 c C 175.470 - 29 c CB 34.190 - 30 N N 114.808 - 30 N HN 8.380 - 30 N CA 55.050 - 30 N HA 4.330 - 30 N C 175.860 - 30 N CB 38.200 - 31 G N 108.348 - 31 G HN 8.190 - 31 G CA 45.830 - 31 G HA2 4.180 - 31 G HA3 3.910 - 31 G C 174.760 - 32 S N 115.168 - 32 S HN 7.670 - 32 S CA 60.450 - 32 S HA 4.370 - 32 S C 172.420 - 32 S CB 64.270 - 33 M N 121.248 - 33 M HN 8.420 - 33 M CA 53.540 - 33 M HA 5.080 - 33 M C 176.190 - 33 M CB 34.580 - 33 M CG 32.270 - 34 V N 114.378 - 34 V HN 9.240 - 34 V CA 58.100 - 34 V HA 4.450 - 34 V C 174.600 - 34 V CB 35.020 - 35 W N 119.638 - 35 W HN 7.900 - 35 W CA 57.740 - 35 W HA 4.830 - 35 W C 177.230 - 35 W CB 29.940 - 36 S N 116.668 - 36 S HN 8.780 - 36 S CA 58.740 - 36 S HA 4.550 - 36 S C 173.830 - 36 S CB 64.190 - 37 I N 114.598 - 37 I HN 8.360 - 37 I CA 59.500 - 37 I HA 4.760 - 37 I C 174.970 - 37 I CB 41.550 - 38 N N 120.568 - 38 N HN 8.460 - 38 N CA 52.400 - 38 N HA 4.700 - 38 N C 175.230 - 38 N CB 38.940 - 39 L N 125.488 - 39 L HN 8.460 - 39 L CA 55.150 - 39 L HA 3.970 - 39 L C 175.980 - 39 L CB 39.900 - 39 L CG 26.370 - 40 T N 113.248 - 40 T HN 7.450 - 40 T CA 61.290 - 40 T HA 4.370 - 40 T C 174.390 - 40 T CB 70.200 - 41 A N 123.378 - 41 A HN 8.130 - 41 A CA 53.290 - 41 A HA 4.340 - 41 A C 178.210 - 41 A CB 18.890 - 42 G N 108.558 - 42 G HN 8.580 - 42 G CA 46.380 - 42 G HA2 4.140 - 42 G HA3 3.960 - 42 G C 175.800 - 43 M N 118.728 - 43 M HN 7.860 - 43 M CA 57.800 - 43 M HA 4.280 - 43 M C 176.240 - 43 M CB 31.950 - 43 M CG 32.020 - 44 Y N 117.988 - 44 Y HN 7.550 - 44 Y CA 62.720 - 44 Y HA 4.040 - 44 Y C 178.310 - 44 Y CB 38.600 - 45 c N 114.778 - 45 c HN 8.710 - 45 c CA 57.490 - 45 c HA 4.460 - 45 c C 176.520 - 45 c CB 40.580 - 46 A N 122.948 - 46 A HN 8.290 - 46 A CA 55.330 - 46 A HA 4.180 - 46 A C 179.630 - 46 A CB 18.470 - 47 A N 119.318 - 47 A HN 8.660 - 47 A CA 55.400 - 47 A HA 4.370 - 47 A C 178.850 - 47 A CB 18.440 - 48 L N 118.288 - 48 L HN 8.130 - 48 L CA 58.020 - 48 L HA 4.100 - 48 L C 177.480 - 48 L CB 42.010 - 48 L CG 27.090 - 49 E N 117.998 - 49 E HN 8.510 - 49 E CA 59.720 - 49 E HA 3.850 - 49 E C 178.130 - 49 E CB 29.650 - 49 E CG 37.440 - 50 S N 110.748 - 50 S HN 7.870 - 50 S CA 61.840 - 50 S HA 4.350 - 50 S C 177.900 - 50 S CB 63.620 - 51 L N 116.428 - 51 L HN 8.040 - 51 L CA 56.690 - 51 L HA 3.990 - 51 L C 179.530 - 51 L CB 42.980 - 51 L CG 26.400 - 52 I N 119.248 - 52 I HN 8.860 - 52 I CA 62.030 - 52 I HA 4.180 - 52 I C 175.090 - 52 I CB 37.900 - 53 N N 115.738 - 53 N HN 7.060 - 53 N CA 54.580 - 53 N HA 4.660 - 53 N C 174.660 - 53 N CB 39.970 - 54 V N 120.608 - 54 V HN 7.470 - 54 V CA 62.700 - 54 V HA 4.040 - 54 V C 174.850 - 54 V CB 31.550 - 55 S N 122.188 - 55 S HN 8.460 - 55 S CA 57.350 - 55 S HA 4.760 - 55 S C 175.170 - 55 S CB 64.920 - 56 G N 111.148 - 56 G HN 8.880 - 56 G CA 46.550 - 56 G C 173.780 - 57 c N 119.948 - 57 c HN 8.630 - 57 c CA 52.330 - 57 c HA 4.830 - 57 c CB 39.270 - 58 S CA 61.950 - 58 S HA 4.220 - 58 S C 177.140 - 58 S CB 62.560 - 59 A N 121.478 - 59 A HN 8.680 - 59 A CA 54.920 - 59 A HA 4.260 - 59 A C 178.370 - 59 A CB 19.590 - 60 I N 107.178 - 60 I HN 7.050 - 60 I CA 59.390 - 60 I HA 4.580 - 60 I C 175.290 - 60 I CB 40.980 - 61 E N 123.808 - 61 E HN 7.580 - 61 E CA 60.270 - 61 E HA 4.170 - 61 E C 178.870 - 61 E CB 29.660 - 61 E CG 37.170 - 62 K N 121.208 - 62 K HN 8.820 - 62 K CA 60.850 - 62 K HA 4.000 - 62 K C 178.720 - 62 K CB 31.490 - 62 K CG 25.700 - 63 T N 118.948 - 63 T HN 8.700 - 63 T CA 69.310 - 63 T HA 3.610 - 63 T C 176.630 - 63 T CB 67.800 - 64 Q N 118.398 - 64 Q HN 8.170 - 64 Q CA 60.230 - 64 Q HA 3.730 - 64 Q CB 28.510 - 64 Q CG 34.840 - 65 R N 119.438 - 65 R HN 8.110 - 65 R CA 59.750 - 65 R HA 4.080 - 65 R C 180.600 - 65 R CB 29.920 - 65 R CG 27.490 - 66 M N 121.118 - 66 M HN 9.080 - 66 M CA 59.820 - 66 M HA 4.100 - 66 M C 180.570 - 66 M CB 34.400 - 66 M CG 33.770 - 67 L N 119.388 - 67 L HN 8.890 - 67 L CA 58.380 - 67 L HA 4.220 - 67 L C 179.100 - 67 L CB 43.420 - 67 L CG 27.240 - 68 S N 114.168 - 68 S HN 8.000 - 68 S CA 61.690 - 68 S HA 4.270 - 68 S C 176.150 - 68 S CB 62.820 - 69 G N 106.288 - 69 G HN 7.500 - 69 G CA 46.070 - 69 G HA2 4.000 - 69 G HA3 3.660 - 69 G C 174.630 - 70 F N 116.718 - 70 F HN 7.490 - 70 F CA 58.540 - 70 F HA 4.300 - 70 F C 175.210 - 70 F CB 40.740 - 71 c N 118.858 - 71 c HN 7.510 - 71 c CA 53.050 - 71 c HA 5.220 - 71 c CB 43.720 - 72 P CA 64.160 - 72 P HA 4.560 - 72 P C 175.830 - 72 P CB 31.790 - 72 P CG 26.990 - 73 H N 116.238 - 73 H HN 7.450 - 73 H CA 54.190 - 73 H HA 4.930 - 73 H C 173.610 - 73 H CB 31.670 - 74 K N 121.418 - 74 K HN 8.570 - 74 K CA 56.610 - 74 K HA 4.340 - 74 K C 176.880 - 74 K CB 32.690 - 74 K CG 24.820 - 75 V N 124.908 - 75 V HN 8.610 - 75 V CA 61.820 - 75 V HA 4.420 - 75 V C 175.260 - 75 V CB 33.900 - 76 S N 119.838 - 76 S HN 8.430 - 76 S CA 57.270 - 76 S HA 4.640 - 76 S C 173.470 - 76 S CB 65.040 - 77 A N 125.628 - 77 A HN 8.680 - 77 A CA 53.450 - 77 A HA 4.090 - 77 A C 178.500 - 77 A CB 18.460 - 78 G N 109.818 - 78 G HN 8.710 - 78 G CA 45.610 - 78 G HA2 4.120 - 78 G HA3 3.740 - 79 Q N 119.458 - 79 Q HN 7.800 - 79 Q CA 55.650 - 79 Q HA 4.320 - 79 Q C 175.400 - 79 Q CB 29.820 - 79 Q CG 33.560 - 80 F N 120.268 - 80 F HN 8.450 - 80 F CA 57.230 - 80 F HA 4.780 - 80 F CB 40.200 - 81 S N 120.258 - 81 S HN 8.460 - 82 S CA 59.660 - 82 S HA 4.380 - 82 S C 174.400 - 82 S CB 63.730 - 83 L N 122.268 - 83 L HN 8.090 - 83 L CA 55.260 - 83 L HA 4.220 - 83 L C 176.670 - 83 L CB 41.940 - 83 L CG 27.190 - 84 H N 117.918 - 84 H HN 7.900 - 84 H CA 55.940 - 84 H HA 4.520 - 84 H C 174.950 - 84 H CB 29.510 - 85 V N 119.578 - 85 V HN 7.660 - 85 V CA 63.370 - 85 V HA 3.920 - 85 V C 175.910 - 85 V CB 32.310 - 86 R N 122.518 - 86 R HN 8.330 - 86 R HA 4.260 - 87 D N 119.568 - 87 D HN 7.980 - 87 D CA 54.640 - 87 D HA 4.780 - 87 D C 176.010 - 87 D CB 42.230 - 88 T N 114.318 - 88 T HN 8.390 - 88 T CA 61.750 - 88 T HA 4.620 - 88 T C 173.490 - 88 T CB 71.340 - 89 K N 124.418 - 89 K HN 8.520 - 89 K CA 55.450 - 89 K HA 4.880 - 89 K C 175.630 - 89 K CB 34.950 - 89 K CG 25.360 - 90 I N 116.458 - 90 I HN 9.250 - 90 I CA 59.330 - 90 I HA 4.690 - 90 I C 174.380 - 90 I CB 43.190 - 91 E N 121.528 - 91 E HN 8.870 - 91 E CA 57.300 - 91 E HA 4.540 - 91 E C 179.100 - 91 E CB 30.230 - 91 E CG 37.290 - 92 V N 122.798 - 92 V HN 8.620 - 92 V CA 66.750 - 92 V HA 3.640 - 92 V C 176.970 - 92 V CB 31.350 - 93 A N 120.588 - 93 A HN 9.420 - 93 A CA 56.180 - 93 A HA 3.990 - 93 A C 179.640 - 93 A CB 19.010 - 94 Q N 116.448 - 94 Q HN 7.000 - 94 Q CA 58.050 - 94 Q HA 4.020 - 94 Q C 176.810 - 94 Q CB 28.400 - 94 Q CG 33.480 - 95 F N 119.998 - 95 F HN 8.240 - 95 F CA 61.800 - 95 F HA 4.030 - 95 F C 178.310 - 95 F CB 39.720 - 96 V N 115.828 - 96 V HN 8.900 - 96 V CA 66.900 - 96 V HA 3.660 - 96 V C 176.760 - 96 V CB 31.390 - 97 K N 121.248 - 97 K HN 7.710 - 97 K CA 60.700 - 97 K HA 3.940 - 97 K C 178.670 - 97 K CB 32.270 - 98 D N 120.098 - 98 D HN 8.400 - 98 D CA 57.500 - 98 D HA 4.390 - 98 D C 179.040 - 98 D CB 39.950 - 99 L N 121.488 - 99 L HN 8.170 - 99 L CA 58.040 - 99 L HA 3.910 - 99 L C 177.700 - 99 L CB 41.940 - 99 L CG 26.620 - 100 L N 119.478 - 100 L HN 8.580 - 100 L CA 58.590 - 100 L HA 3.920 - 100 L C 177.660 - 100 L CB 41.590 - 101 L N 117.638 - 101 L HN 7.840 - 101 L CA 58.620 - 101 L HA 3.950 - 101 L C 180.040 - 101 L CB 41.580 - 101 L CG 26.970 - 102 H N 118.478 - 102 H HN 7.690 - 102 H CA 59.780 - 102 H HA 4.380 - 102 H C 177.630 - 102 H CB 31.450 - 103 L N 118.098 - 103 L HN 8.900 - 103 L CA 58.080 - 103 L HA 3.970 - 103 L C 179.490 - 103 L CB 41.410 - 103 L CG 26.360 - 104 K N 117.358 - 104 K HN 8.620 - 104 K CA 60.870 - 104 K HA 3.960 - 104 K C 179.440 - 104 K CB 32.620 - 104 K CG 26.810 - 105 K N 120.688 - 105 K HN 7.400 - 105 K CA 59.850 - 105 K HA 4.030 - 105 K C 178.160 - 105 K CB 32.170 - 105 K CG 25.050 - 106 L N 119.018 - 106 L HN 7.870 - 106 L CA 57.950 - 106 L HA 3.940 - 106 L C 179.350 - 106 L CB 41.100 - 107 F N 118.638 - 107 F HN 8.680 - 107 F CA 61.090 - 107 F HA 4.140 - 107 F C 178.440 - 107 F CB 39.910 - 108 R N 119.378 - 108 R HN 8.090 - 108 R CA 58.540 - 108 R HA 4.120 - 108 R C 177.920 - 108 R CB 30.250 - 108 R CG 27.550 - 109 E N 117.108 - 109 E HN 7.960 - 109 E CA 56.860 - 109 E HA 4.190 - 109 E C 176.940 - 109 E CB 30.050 - 109 E CG 36.820 - 110 G N 107.918 - 110 G HN 7.770 - 110 G CA 45.760 - 110 G HA2 3.730 - 110 G HA3 3.430 - 110 G C 173.890 - 111 R N 119.448 - 111 R HN 7.760 - 111 R CA 55.110 - 111 R HA 4.300 - 111 R CB 30.260 - 111 R CG 26.920 - 112 F N 119.408 - 112 F HN 7.970 - 112 F CA 57.120 - 112 F HA 4.770 - 112 F C 174.500 - 112 F CB 39.880 - 113 N N 122.638 - 113 N HN 7.910 - 113 N CA 54.650 - 113 N HA 4.570 - 113 N CB 40.690 - -S2 -1 0.334884674927 G -2 0.373812918786 G -3 0.429111694963 P -4 0.481158583708 V -5 0.538545407692 P -6 0.636531920104 P -7 0.76409189732 S -8 0.834763698118 T -9 0.859007867432 A -10 0.867280641702 L -11 0.881920566492 R -12 0.890822003645 E -13 0.894731597586 L -14 0.900199835534 I -15 0.900720286686 E -16 0.898942773749 E -17 0.899536113721 L -18 0.90066311916 V -19 0.887947884076 N -20 0.834151126242 I -21 0.749056729451 T -22 0.63698589001 Q -23 0.526962404336 N -24 0.497144442885 Q -25 0.507022938668 K -26 0.57009444435 A -27 0.63655047132 P -28 0.722270575721 L -29 0.803475113932 C -30 0.794878151468 N -31 0.768724530364 G -32 0.783215316707 S -33 0.820229574191 M -34 0.84901110605 V -35 0.827602710308 W -36 0.798846129153 S -37 0.797270958565 I -38 0.737243136194 N -39 0.694981684331 L -40 0.629780484868 T -41 0.636605627582 A -42 0.689750497519 G -43 0.782771381286 M -44 0.868629515168 Y -45 0.873579513954 C -46 0.855993247451 A -47 0.841751323818 A -48 0.848139687739 L -49 0.870331295579 E -50 0.868464548316 S -51 0.843290716889 L -52 0.7871568806 I -53 0.754929045811 N -54 0.725016318851 V -55 0.763422693176 S -56 0.810553724014 G -57 0.879291158267 C -58 0.887468677192 S -59 0.883146773107 A -60 0.886961081243 I -61 0.902533513879 E -62 0.920010311315 K -63 0.929932690546 T -64 0.929049620825 Q -65 0.920336336147 R -66 0.904483039801 M -67 0.871025590734 L -68 0.828684805142 S -69 0.816584129343 G -70 0.82458130368 F -71 0.850347358014 C -72 0.779503149648 P -73 0.725718721137 H -74 0.66189605364 K -75 0.671455447013 V -76 0.652663838431 S -77 0.617297465103 A -78 0.565041540355 G -79 0.516395167928 Q -80 0.504441523424 F -81 0.483374637304 S -82 0.500144535628 S -83 0.524853914489 L -84 0.588922315192 H -85 0.643680336456 V -86 0.686590103702 R -87 0.721426836226 D -88 0.768888832548 T -89 0.822911948344 K -90 0.865440518997 I -91 0.881957181238 E -92 0.888478860356 V -93 0.890935068319 A -94 0.890980663361 Q -95 0.896800191857 F -96 0.901966775806 V -97 0.902636654118 K -98 0.891630976912 D -99 0.874266670034 L -100 0.87546202306 L -101 0.886252523302 L -102 0.904229321745 H -103 0.904765884615 L -104 0.901011385986 K -105 0.893058335225 K -106 0.885101389787 L -107 0.861834446163 F -108 0.809425940306 R -109 0.731062332499 E -110 0.68540466557 G -111 0.672657256543 R -112 0.702278327655 F -113 0.716287872129 N - -pH -6.10 diff --git a/train_model/shifts/4849.tab b/train_model/shifts/4849.tab deleted file mode 100644 index 344ddc7..0000000 --- a/train_model/shifts/4849.tab +++ /dev/null @@ -1,771 +0,0 @@ -REMARK 21 K N 116.900 49.507 19.997 -REMARK 21 K HN 7.170 49.507 19.997 -REMARK 21 K CA 58.451 49.507 19.997 -REMARK 21 K HA 4.020 49.507 19.997 -REMARK 21 K CB 32.651 49.507 19.997 -REMARK 21 K CG 24.500 49.507 19.997 -REMARK 21 K C 173.728 49.507 19.997 -REMARK 22 E N 118.500 48.063 19.997 -REMARK 22 E HN 8.450 48.063 19.997 -REMARK 22 E CA 58.651 48.063 19.997 -REMARK 22 E HA 3.880 48.063 19.997 -REMARK 22 E CB 30.151 48.063 19.997 -REMARK 22 E CG 35.100 48.063 19.997 -REMARK 22 E C 179.328 48.063 19.997 -REMARK 23 M N 113.200 40.470 19.997 -REMARK 23 M HN 7.950 40.470 19.997 -REMARK 23 M CA 54.851 40.470 19.997 -REMARK 23 M HA 4.490 40.470 19.997 -REMARK 23 M CB 32.951 40.470 19.997 -REMARK 23 M CG 32.700 40.470 19.997 -REMARK 23 M C 178.428 40.470 19.997 -REMARK 24 T N 115.000 38.287 19.997 -REMARK 24 T HN 7.330 38.287 19.997 -REMARK 24 T CA 62.451 38.287 19.997 -REMARK 24 T HA 3.740 38.287 19.997 -REMARK 24 T CB 67.051 38.287 19.997 -REMARK 24 T C 174.428 38.287 19.997 -REMARK 65 E N 115.000 34.307 19.997 -REMARK 65 E HN 7.870 34.307 19.997 -REMARK 65 E CA 56.651 34.307 19.997 -REMARK 65 E HA 4.100 34.307 19.997 -REMARK 65 E CB 29.551 34.307 19.997 -REMARK 65 E CG 36.200 34.307 19.997 -REMARK 65 E C 177.828 34.307 19.997 -REMARK 132 D N 115.900 34.210 19.997 -REMARK 132 D HN 8.360 34.210 19.997 -REMARK 132 D CA 57.951 34.210 19.997 -REMARK 132 D HA 4.190 34.210 19.997 -REMARK 132 D CB 40.951 34.210 19.997 -REMARK 132 D C 177.928 34.210 19.997 -REMARK 133 V N 117.300 38.987 19.997 -REMARK 133 V HN 7.210 38.987 19.997 -REMARK 133 V CA 66.451 38.987 19.997 -REMARK 133 V HA 3.600 38.987 19.997 -REMARK 133 V CB 31.651 38.987 19.997 -REMARK 133 V C 178.328 38.987 19.997 -REMARK 137 E N 114.900 40.343 19.997 -REMARK 137 E HN 7.770 40.343 19.997 -REMARK 137 E CA 58.851 40.343 19.997 -REMARK 137 E HA 4.040 40.343 19.997 -REMARK 137 E CB 27.251 40.343 19.997 -REMARK 137 E CG 31.900 40.343 19.997 -REMARK 137 E C 173.928 40.343 19.997 - -DATA SEQUENCE SQEVMKNLSL NFGKALDEcK KEMTLTDAIN EDFYNFWKEG YEIKNRETGc -DATA SEQUENCE AIMcLSTKLN MLDPEGNLHH GNAMEFAKKH GADETMAQQL IDIVHGcEKS -DATA SEQUENCE TPANDDKcIW TLGVATcFKA EIHKLNWAPS MDVAVGEILA EV - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 15 A N 122.500 - 15 A HN 8.000 - 15 A CA 54.951 - 15 A HA 3.903 - 15 A CB 19.451 - 16 L N 118.500 - 16 L HN 8.730 - 16 L CA 58.151 - 16 L HA 3.573 - 16 L CB 41.451 - 16 L CG 26.951 - 17 D N 119.300 - 17 D HN 7.770 - 17 D CA 57.751 - 17 D HA 4.333 - 17 D CB 40.051 - 18 E N 119.600 - 18 E HN 7.800 - 18 E CA 59.351 - 18 E HA 4.063 - 18 E CB 28.551 - 18 E CG 35.051 - 19 c N 118.000 - 19 c HN 8.370 - 19 c CA 59.751 - 19 c HA 4.183 - 19 c CB 41.551 - 20 K N 120.400 - 20 K HN 8.570 - 20 K CA 60.051 - 20 K HA 3.703 - 20 K CB 32.151 - 20 K CG 24.751 - 25 L N 119.700 - 25 L HN 8.160 - 25 L CA 52.751 - 25 L HA 4.713 - 25 L CB 42.351 - 25 L CG 26.851 - 26 T N 112.200 - 26 T HN 8.840 - 26 T CA 61.151 - 26 T HA 4.503 - 26 T CB 71.251 - 27 D N 117.100 - 27 D HN 8.430 - 27 D CA 55.951 - 27 D HA 4.313 - 27 D CB 40.251 - 28 A N 122.700 - 28 A HN 7.880 - 28 A CA 53.751 - 28 A HA 4.263 - 28 A CB 18.251 - 29 I N 114.000 - 29 I HN 7.370 - 29 I CA 62.051 - 29 I HA 4.063 - 29 I CB 38.151 - 30 N N 119.200 - 30 N HN 7.610 - 30 N CA 56.951 - 30 N HA 4.263 - 30 N CB 37.551 - 30 N CG 178.351 - 31 E N 116.000 - 31 E HN 7.670 - 31 E CA 58.351 - 31 E HA 4.373 - 31 E CB 29.351 - 31 E CG 35.251 - 32 D N 118.900 - 32 D HN 8.140 - 32 D CA 57.451 - 32 D HA 4.213 - 32 D CB 39.951 - 33 F N 116.700 - 33 F HN 8.290 - 33 F CA 62.351 - 33 F HA 3.763 - 33 F CB 39.351 - 34 Y N 113.600 - 34 Y HN 7.030 - 34 Y CA 61.451 - 34 Y HA 3.863 - 34 Y CB 38.251 - 35 N N 116.600 - 35 N HN 8.190 - 35 N CA 54.451 - 35 N HA 4.003 - 35 N CB 36.851 - 36 F N 119.500 - 36 F HN 7.660 - 36 F CA 61.451 - 36 F HA 3.363 - 36 F CB 38.951 - 37 W N 113.300 - 37 W HN 6.230 - 37 W CA 55.351 - 37 W HA 4.083 - 37 W CB 30.151 - 38 K N 120.100 - 38 K HN 7.470 - 38 K CA 56.551 - 38 K HA 4.293 - 38 K CB 34.351 - 38 K CG 25.751 - 39 E N 124.100 - 39 E HN 8.730 - 39 E CA 57.351 - 39 E HA 4.053 - 39 E CB 29.151 - 39 E CG 35.251 - 40 G N 111.300 - 40 G HN 8.710 - 40 G CA 45.051 - 40 G HA3 3.450 - 40 G HA2 3.850 - 41 Y N 119.200 - 41 Y HN 7.110 - 41 Y CA 57.551 - 41 Y HA 4.343 - 41 Y CB 40.551 - 42 E N 123.400 - 42 E HN 8.450 - 42 E CA 54.451 - 42 E HA 4.353 - 42 E CB 29.751 - 42 E CG 34.851 - 43 I N 125.100 - 43 I HN 7.790 - 43 I CA 59.951 - 43 I HA 4.133 - 43 I CB 37.651 - 44 K N 125.800 - 44 K HN 8.720 - 44 K CA 55.151 - 44 K HA 4.493 - 44 K CB 33.351 - 44 K CG 24.251 - 45 N N 118.000 - 45 N HN 7.390 - 45 N CA 52.651 - 45 N HA 4.643 - 45 N CB 38.551 - 45 N CG 177.051 - 46 R N 125.000 - 46 R HN 8.920 - 46 R CA 59.951 - 46 R HA 3.663 - 46 R CB 30.051 - 46 R CG 28.451 - 47 E N 116.800 - 47 E HN 8.890 - 47 E CA 60.851 - 47 E HA 3.843 - 47 E CB 29.051 - 47 E CG 37.151 - 48 T N 117.600 - 48 T HN 7.620 - 48 T CA 67.851 - 48 T HA 3.773 - 48 T CB 66.851 - 49 G N 108.300 - 49 G HN 7.180 - 49 G CA 48.051 - 49 G HA3 3.220 - 49 G HA2 4.220 - 50 c N 117.900 - 50 c HN 8.180 - 50 c CA 55.451 - 50 c HA 4.643 - 50 c CB 35.451 - 51 A N 123.100 - 51 A HN 8.500 - 51 A CA 55.951 - 51 A HA 3.723 - 51 A CB 17.451 - 52 I N 117.200 - 52 I HN 7.890 - 52 I CA 66.551 - 52 I HA 3.413 - 52 I CB 37.951 - 53 M N 117.300 - 53 M HN 7.820 - 53 M CA 59.151 - 53 M HA 3.943 - 53 M CB 32.951 - 53 M CG 31.151 - 54 c N 120.000 - 54 c HN 8.660 - 54 c CA 59.451 - 54 c HA 4.243 - 54 c CB 45.051 - 55 L N 123.800 - 55 L HN 8.890 - 55 L CA 58.351 - 55 L HA 3.723 - 55 L CB 42.351 - 55 L CG 27.051 - 56 S N 113.400 - 56 S HN 7.580 - 56 S CA 61.651 - 56 S HA 4.153 - 56 S CB 63.251 - 57 T N 111.300 - 57 T HN 7.710 - 57 T CA 62.051 - 57 T HA 4.733 - 57 T CB 69.851 - 58 K N 123.000 - 58 K HN 7.570 - 58 K CA 54.051 - 58 K HA 4.893 - 58 K CB 32.651 - 58 K CG 24.851 - 59 L N 118.300 - 59 L HN 7.490 - 59 L CA 58.351 - 59 L HA 3.633 - 59 L CB 40.551 - 59 L CG 26.051 - 60 N N 113.300 - 60 N HN 8.400 - 60 N CA 55.351 - 60 N HA 4.393 - 60 N CB 37.051 - 60 N CG 177.051 - 61 M N 116.500 - 61 M HN 7.530 - 61 M CA 56.751 - 61 M HA 4.233 - 61 M CB 33.851 - 61 M CG 31.751 - 62 L N 116.500 - 62 L HN 7.170 - 62 L CA 56.251 - 62 L HA 4.163 - 62 L CB 42.851 - 62 L CG 26.351 - 63 D N 113.000 - 63 D HN 7.060 - 63 D CA 50.151 - 63 D HA 5.263 - 63 D CB 43.151 - 64 P CA 64.151 - 64 P HA 4.423 - 64 P CB 32.451 - 64 P CG 27.251 - 66 G N 105.400 - 66 G HN 7.720 - 66 G CA 46.751 - 66 G HA3 3.900 - 66 G HA2 3.740 - 67 N N 114.300 - 67 N HN 8.090 - 67 N CA 53.551 - 67 N HA 4.923 - 67 N CB 39.451 - 67 N CG 176.251 - 68 L N 123.600 - 68 L HN 8.050 - 68 L CA 54.551 - 68 L HA 4.173 - 68 L CB 42.951 - 68 L CG 26.251 - 69 H N 120.900 - 69 H HN 7.220 - 69 H CA 53.051 - 69 H HA 4.823 - 69 H CB 31.151 - 70 H N 122.100 - 70 H HN 9.240 - 70 H CA 57.751 - 70 H HA 4.603 - 70 H CB 27.351 - 71 G N 116.700 - 71 G HN 8.960 - 71 G CA 45.751 - 71 G HA3 3.790 - 71 G HA2 3.720 - 72 N N 116.800 - 72 N HN 7.680 - 72 N CA 52.751 - 72 N HA 5.023 - 72 N CB 38.451 - 72 N CG 177.551 - 73 A N 126.200 - 73 A HN 9.230 - 73 A CA 51.851 - 73 A HA 4.923 - 73 A CB 19.951 - 74 M N 119.400 - 74 M HN 8.400 - 74 M CA 58.851 - 74 M HA 4.183 - 74 M CB 31.751 - 74 M CG 32.551 - 75 E N 118.800 - 75 E HN 8.520 - 75 E CA 58.851 - 75 E HA 4.133 - 75 E CB 28.451 - 75 E CG 34.951 - 76 F N 119.200 - 76 F HN 7.400 - 76 F CA 60.951 - 76 F HA 4.203 - 76 F CB 38.351 - 77 A N 124.100 - 77 A HN 8.780 - 77 A CA 56.051 - 77 A HA 3.693 - 77 A CB 17.151 - 78 K N 118.900 - 78 K HN 8.080 - 78 K CA 58.951 - 78 K HA 4.333 - 78 K CB 32.351 - 78 K CG 25.151 - 79 K N 118.500 - 79 K HN 7.640 - 79 K CA 57.451 - 79 K HA 4.053 - 79 K CB 31.851 - 79 K CG 25.551 - 80 H N 114.800 - 80 H HN 7.360 - 80 H CA 55.651 - 80 H HA 4.503 - 80 H CB 28.151 - 81 G N 105.700 - 81 G HN 7.460 - 81 G CA 46.151 - 81 G HA3 3.580 - 81 G HA2 4.050 - 82 A N 124.000 - 82 A HN 8.040 - 82 A CA 50.451 - 82 A HA 4.673 - 82 A CB 20.451 - 83 D N 120.900 - 83 D HN 7.320 - 83 D CA 52.051 - 83 D HA 4.523 - 83 D CB 40.651 - 84 E N 117.200 - 84 E HN 8.580 - 84 E CA 60.351 - 84 E HA 3.993 - 84 E CB 28.751 - 84 E CG 35.351 - 85 T N 115.300 - 85 T HN 7.740 - 85 T CA 66.051 - 85 T HA 3.903 - 85 T CB 68.351 - 86 M N 123.500 - 86 M HN 8.040 - 86 M CA 58.651 - 86 M HA 3.833 - 86 M CB 34.051 - 86 M CG 31.551 - 87 A N 119.600 - 87 A HN 8.390 - 87 A CA 55.351 - 87 A HA 3.963 - 87 A CB 18.851 - 88 Q N 116.700 - 88 Q HN 8.340 - 88 Q CA 57.851 - 88 Q HA 3.823 - 88 Q CB 28.351 - 88 Q CG 33.351 - 89 Q N 118.100 - 89 Q HN 7.810 - 89 Q CA 59.451 - 89 Q HA 4.253 - 89 Q CB 28.751 - 89 Q CG 34.451 - 90 L N 116.500 - 90 L HN 7.510 - 90 L CA 58.251 - 90 L HA 4.173 - 90 L CB 41.351 - 90 L CG 26.551 - 91 I N 121.200 - 91 I HN 7.960 - 91 I CA 66.051 - 91 I HA 3.153 - 91 I CB 37.951 - 92 D N 120.000 - 92 D HN 8.640 - 92 D CA 57.451 - 92 D HA 4.353 - 92 D CB 39.151 - 93 I N 121.900 - 93 I HN 7.880 - 93 I CA 65.351 - 93 I HA 3.893 - 93 I CB 38.051 - 94 V N 121.700 - 94 V HN 8.290 - 94 V CA 68.351 - 94 V HA 3.233 - 94 V CB 30.951 - 95 H N 117.300 - 95 H HN 8.550 - 95 H CA 57.351 - 95 H HA 4.683 - 95 H CB 27.951 - 96 G N 109.400 - 96 G HN 8.730 - 96 G CA 47.451 - 96 G HA3 4.040 - 96 G HA2 3.840 - 97 c N 121.900 - 97 c HN 8.500 - 97 c CA 56.651 - 97 c HA 4.883 - 97 c CB 38.551 - 98 E N 122.500 - 98 E HN 8.640 - 98 E CA 59.351 - 98 E HA 4.073 - 98 E CB 28.351 - 98 E CG 34.851 - 99 K N 117.900 - 99 K HN 7.490 - 99 K CA 58.051 - 99 K HA 4.423 - 99 K CB 32.651 - 99 K CG 25.051 - 100 S N 112.600 - 100 S HN 8.180 - 100 S CA 59.351 - 100 S HA 4.353 - 100 S CB 63.351 - 101 T N 122.900 - 101 T HN 7.240 - 101 T CA 61.851 - 101 T HA 4.413 - 101 T CB 69.751 - 102 P CA 63.051 - 102 P HA 4.383 - 102 P CB 32.151 - 102 P CG 27.651 - 103 A N 124.600 - 103 A HN 8.370 - 103 A CA 52.851 - 103 A HA 4.163 - 103 A CB 18.651 - 104 N N 119.900 - 104 N HN 8.050 - 104 N CA 53.151 - 104 N HA 4.623 - 104 N CB 42.851 - 104 N CG 177.051 - 105 D N 125.500 - 105 D HN 8.760 - 105 D CA 55.951 - 105 D HA 4.313 - 105 D CB 40.251 - 106 D N 119.000 - 106 D HN 8.990 - 106 D CA 52.451 - 106 D HA 4.713 - 106 D CB 40.151 - 107 K N 125.800 - 107 K HN 8.760 - 107 K CA 58.351 - 107 K HA 4.253 - 107 K CB 32.351 - 107 K CG 25.451 - 108 c N 120.100 - 108 c HN 8.530 - 108 c CA 61.951 - 108 c HA 4.143 - 108 c CB 45.451 - 109 I N 121.200 - 109 I HN 7.190 - 109 I CA 63.551 - 109 I HA 3.643 - 109 I CB 36.951 - 110 W N 122.200 - 110 W HN 8.280 - 110 W CA 62.651 - 110 W HA 4.203 - 110 W CB 29.451 - 111 T N 114.200 - 111 T HN 8.310 - 111 T CA 67.951 - 111 T HA 3.333 - 111 T CB 67.951 - 112 L N 120.900 - 112 L HN 7.660 - 112 L CA 57.951 - 112 L HA 3.693 - 112 L CB 42.251 - 112 L CG 26.451 - 113 G N 110.800 - 113 G HN 8.100 - 113 G CA 47.351 - 113 G HA3 3.670 - 113 G HA2 3.670 - 114 V N 125.100 - 114 V HN 8.090 - 114 V CA 66.951 - 114 V HA 3.103 - 114 V CB 31.551 - 115 A N 120.700 - 115 A HN 8.370 - 115 A CA 55.251 - 115 A HA 4.083 - 115 A CB 18.651 - 116 T N 116.900 - 116 T HN 8.620 - 116 T CA 67.551 - 116 T HA 3.833 - 116 T CB 68.751 - 117 c N 124.500 - 117 c HN 7.890 - 117 c CA 59.351 - 117 c HA 4.363 - 117 c CB 35.351 - 118 F N 123.800 - 118 F HN 8.670 - 118 F CA 60.851 - 118 F HA 4.023 - 118 F CB 40.551 - 119 K N 118.500 - 119 K HN 8.500 - 119 K CA 59.951 - 119 K HA 3.743 - 119 K CB 32.851 - 119 K CG 24.951 - 120 A N 119.800 - 120 A HN 7.550 - 120 A CA 54.851 - 120 A HA 4.113 - 120 A CB 18.051 - 121 E N 117.400 - 121 E HN 8.300 - 121 E CA 58.551 - 121 E HA 4.013 - 121 E CB 30.151 - 121 E CG 35.151 - 122 I N 116.200 - 122 I HN 8.300 - 122 I CA 64.551 - 122 I HA 3.673 - 122 I CB 37.351 - 123 H N 117.300 - 123 H HN 7.100 - 123 H CA 57.451 - 123 H HA 4.383 - 123 H CB 27.851 - 124 K N 116.000 - 124 K HN 7.150 - 124 K CA 56.651 - 124 K HA 4.223 - 124 K CB 33.251 - 124 K CG 24.851 - 125 L N 118.300 - 125 L HN 6.820 - 125 L CA 54.451 - 125 L HA 4.273 - 125 L CB 42.951 - 125 L CG 26.251 - 126 N N 117.600 - 126 N HN 8.630 - 126 N CA 53.151 - 126 N HA 4.673 - 126 N CB 37.551 - 126 N CG 180.551 - 127 W N 117.400 - 127 W HN 7.170 - 127 W CA 54.251 - 127 W HA 4.743 - 127 W CB 29.651 - 128 A N 122.200 - 128 A HN 8.410 - 128 A CA 48.551 - 128 A HA 4.663 - 128 A CB 19.151 - 129 P CA 61.651 - 129 P HA 4.603 - 129 P CB 31.551 - 129 P CG 26.451 - 130 S N 118.600 - 130 S HN 8.760 - 130 S CA 57.451 - 130 S HA 4.433 - 130 S CB 64.151 - -S2 -15 0.898547160809 A -16 0.901463113378 L -17 0.905052659378 D -18 0.90335797314 E -19 0.904475880201 C -20 0.908679126364 K -25 0.854461262523 L -26 0.823951213846 T -27 0.807468186695 D -28 0.795531799969 A -29 0.815184808343 I -30 0.851415838071 N -31 0.883069484433 E -32 0.910968045671 D -33 0.917082989797 F -34 0.921080211729 Y -35 0.916312322882 N -36 0.908953995244 F -37 0.880591168561 W -38 0.80336487527 K -39 0.750032277076 E -40 0.704149514058 G -41 0.703852015332 Y -42 0.697372531343 E -43 0.699648239522 I -44 0.735484019954 K -45 0.794933453049 N -46 0.882196965308 R -47 0.922573397049 E -48 0.932711339559 T -49 0.921298587905 G -50 0.914219083961 C -51 0.914376429213 A -52 0.920806740446 I -53 0.919078316401 M -54 0.90976595237 C -55 0.8885653868 L -56 0.870655046844 S -57 0.86461846435 T -58 0.87713376539 K -59 0.88459528817 L -60 0.864646875324 N -61 0.843573014684 M -62 0.8217505661 L -63 0.809590794508 D -64 0.762425029567 P -66 0.694395801059 G -67 0.709692596712 N -68 0.738896692095 L -69 0.793396491857 H -70 0.80764170544 H -71 0.800015750923 G -72 0.794242591701 N -73 0.814808489352 A -74 0.844264438292 M -75 0.870187510387 E -76 0.879703961984 F -77 0.872802186091 A -78 0.830920352614 K -79 0.79552153308 K -80 0.77959142088 H -81 0.791423977758 G -82 0.822997567352 A -83 0.854794168119 D -84 0.890275799274 E -85 0.902108572824 T -86 0.898151762362 M -87 0.882939016628 A -88 0.870058595739 Q -89 0.877095244269 Q -90 0.893586844912 L -91 0.912212326403 I -92 0.918484195925 D -93 0.913973039244 I -94 0.90408981818 V -95 0.880802469689 H -96 0.869973162808 G -97 0.862512018772 C -98 0.847583333094 E -99 0.822085708322 K -100 0.785268566335 S -101 0.739640956184 T -102 0.643730982326 P -103 0.646418844793 A -104 0.675264517159 N -105 0.783935106061 D -106 0.811473712742 D -107 0.845981655079 K -108 0.885060441344 C -109 0.913039185386 I -110 0.927436246571 W -111 0.921201630594 T -112 0.910808605745 L -113 0.901513077017 G -114 0.911224486367 V -115 0.912744208019 A -116 0.913352295228 T -117 0.895712035296 C -118 0.889867307854 F -119 0.878764158044 K -120 0.873651468987 A -121 0.870967240296 E -122 0.867127935023 I -123 0.846063036085 H -124 0.761738764437 K -125 0.734474277693 L -126 0.736777747841 N -127 0.811954915602 W -128 0.832424189866 A -129 0.821055651493 P -130 0.800633913432 S - -pH -4.50 diff --git a/train_model/shifts/4860.tab b/train_model/shifts/4860.tab deleted file mode 100644 index 9f96e4b..0000000 --- a/train_model/shifts/4860.tab +++ /dev/null @@ -1,835 +0,0 @@ -REMARK 68 D N 122.000 51.460 18.869 -REMARK 68 D HN 8.300 51.460 18.869 -REMARK 68 D CA 54.300 51.460 18.869 -REMARK 68 D HA 4.530 51.460 18.869 -REMARK 68 D CB 41.600 51.460 18.869 -REMARK 68 D C 175.800 51.460 18.869 -REMARK 69 N N 119.900 38.127 18.869 -REMARK 69 N HN 8.520 38.127 18.869 -REMARK 69 N CA 52.700 38.127 18.869 -REMARK 69 N HA 4.680 38.127 18.869 -REMARK 69 N CB 38.100 38.127 18.869 -REMARK 69 N C 173.800 38.127 18.869 -REMARK 99 S N 117.900 32.670 18.869 -REMARK 99 S HN 8.190 32.670 18.869 -REMARK 99 S CA 57.100 32.670 18.869 -REMARK 99 S HA 4.590 32.670 18.869 -REMARK 99 S CB 63.900 32.670 18.869 -REMARK 99 S C 174.600 32.670 18.869 -REMARK 125 N N 123.300 33.727 18.869 -REMARK 125 N HN 7.920 33.727 18.869 -REMARK 125 N CA 54.700 33.727 18.869 -REMARK 125 N CB 40.600 33.727 18.869 - -DATA SEQUENCE GPLGSMGCGC SSHPEDDWME NIDVCENCHY PIVPLDGKGT LLIRNGSEVR -DATA SEQUENCE DPLVTYEGSN PPASPLQDNL VIALHSYEPS HDGDLGFEKG EQLRILEQSG -DATA SEQUENCE EWWKAQSLTT GQEGFIPFNF VAKANS - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 6 M CA 55.700 - 6 M CB 32.600 - 6 M C 176.900 - 7 G N 109.700 - 7 G HN 8.360 - 7 G CA 45.600 - 7 G HA3 3.960 - 7 G C 174.400 - 8 C N 117.100 - 8 C HN 8.320 - 8 C CA 58.700 - 8 C HA 4.520 - 8 C CB 28.300 - 8 C C 175.400 - 9 G N 111.600 - 9 G HN 8.570 - 9 G CA 45.600 - 9 G HA3 3.970 - 9 G C 174.300 - 10 C N 118.900 - 10 C HN 8.220 - 10 C CA 58.500 - 10 C HA 4.570 - 10 C CB 28.500 - 10 C C 174.900 - 11 S N 118.500 - 11 S HN 8.470 - 11 S CA 58.400 - 11 S HA 4.460 - 11 S CB 64.100 - 11 S C 174.600 - 12 S N 117.600 - 12 S HN 8.280 - 12 S CA 58.500 - 12 S HA 3.870 - 12 S CB 63.900 - 12 S C 174.000 - 13 H N 120.700 - 13 H HN 8.410 - 13 H CA 53.600 - 13 H HA 4.970 - 13 H CB 29.000 - 14 P CA 64.000 - 14 P HA 4.340 - 14 P CB 32.300 - 14 P CG 27.500 - 14 P C 177.400 - 15 E N 120.200 - 15 E HN 8.890 - 15 E CA 57.300 - 15 E HA 4.190 - 15 E CB 29.700 - 15 E CG 36.400 - 15 E C 176.800 - 16 D N 120.400 - 16 D HN 8.130 - 16 D CA 54.800 - 16 D HA 4.530 - 16 D CB 41.200 - 16 D C 176.400 - 17 D N 120.300 - 17 D HN 8.110 - 17 D CA 54.700 - 17 D HA 4.520 - 17 D CB 41.000 - 17 D C 176.300 - 18 W N 121.100 - 18 W HN 7.900 - 18 W CA 57.700 - 18 W HA 4.530 - 18 W CB 29.400 - 18 W C 176.500 - 19 M N 121.900 - 19 M HN 7.760 - 19 M CA 55.800 - 19 M HA 4.150 - 19 M CB 33.100 - 19 M CG 31.800 - 19 M C 175.800 - 20 E N 121.100 - 20 E HN 8.010 - 20 E CA 56.800 - 20 E HA 4.080 - 20 E CB 30.400 - 20 E C 176.200 - 21 N N 119.600 - 21 N HN 8.310 - 21 N CA 53.300 - 21 N HA 4.650 - 21 N CB 39.100 - 21 N C 175.100 - 22 I N 120.800 - 22 I HN 7.970 - 22 I CA 61.400 - 22 I HA 4.130 - 22 I CB 39.100 - 22 I C 175.900 - 23 D N 124.100 - 23 D HN 8.360 - 23 D CA 54.500 - 23 D HA 4.640 - 23 D CB 41.300 - 23 D C 176.500 - 24 V N 120.100 - 24 V HN 8.020 - 24 V CA 62.600 - 24 V HA 4.080 - 24 V CB 32.700 - 24 V C 176.400 - 25 C N 122.500 - 25 C HN 8.350 - 25 C CA 59.000 - 25 C HA 4.740 - 25 C CB 28.100 - 25 C C 174.900 - 26 E N 122.500 - 26 E HN 8.440 - 26 E CA 57.100 - 26 E HA 4.210 - 26 E CB 30.300 - 26 E CG 36.300 - 26 E C 176.400 - 27 N N 119.200 - 27 N HN 8.380 - 27 N CA 53.400 - 27 N HA 4.630 - 27 N CB 38.900 - 27 N C 175.200 - 28 C N 118.900 - 28 C HN 8.100 - 28 C CA 58.700 - 28 C HA 4.330 - 28 C CB 28.000 - 29 H CA 55.300 - 29 H HA 4.640 - 29 H CB 29.500 - 31 P CA 63.100 - 31 P HA 4.430 - 31 P CB 32.100 - 31 P CG 27.500 - 31 P C 176.700 - 32 I N 121.500 - 32 I HN 8.180 - 32 I CA 61.200 - 32 I HA 4.120 - 32 I CB 38.800 - 32 I C 176.500 - 33 V N 126.300 - 33 V HN 8.190 - 33 V CA 59.800 - 33 V HA 4.420 - 33 V CB 33.000 - 34 P CA 63.000 - 34 P HA 4.360 - 34 P CB 32.300 - 34 P CG 27.500 - 34 P C 177.200 - 35 L N 122.900 - 35 L HN 8.360 - 35 L CA 55.500 - 35 L HA 4.280 - 35 L CB 42.500 - 35 L CG 27.100 - 35 L C 177.600 - 36 D N 120.300 - 36 D HN 8.270 - 36 D CA 54.200 - 36 D HA 4.520 - 36 D CB 41.300 - 36 D C 177.100 - 37 G N 109.100 - 37 G HN 8.290 - 37 G CA 45.800 - 37 G HA3 3.910 - 37 G C 174.800 - 38 K N 120.500 - 38 K HN 8.180 - 38 K CA 56.700 - 38 K HA 4.300 - 38 K CB 32.900 - 38 K CG 25.000 - 38 K C 177.500 - 39 G N 109.500 - 39 G HN 8.430 - 39 G CA 45.600 - 39 G HA3 3.960 - 39 G C 174.500 - 40 T N 114.300 - 40 T HN 8.000 - 40 T CA 62.200 - 40 T HA 4.280 - 40 T CB 69.900 - 40 T C 174.500 - 41 L N 124.900 - 41 L HN 8.200 - 41 L CA 55.300 - 41 L HA 4.330 - 41 L CB 42.500 - 41 L C 177.000 - 42 L N 123.900 - 42 L HN 8.170 - 42 L CA 55.300 - 42 L HA 4.320 - 42 L CB 42.500 - 42 L CG 27.200 - 42 L C 176.900 - 43 I N 122.700 - 43 I HN 8.060 - 43 I CA 60.900 - 43 I HA 4.140 - 43 I CB 38.700 - 43 I C 176.300 - 44 R N 125.900 - 44 R HN 8.430 - 44 R CA 56.000 - 44 R CB 31.100 - 44 R C 176.100 - 45 N N 120.900 - 45 N HN 8.560 - 45 N CA 53.500 - 45 N HA 4.650 - 45 N CB 39.100 - 45 N C 176.000 - 46 G N 109.900 - 46 G HN 8.540 - 46 G CA 45.700 - 46 G HA3 4.000 - 46 G HA2 3.900 - 46 G C 174.500 - 47 S N 115.700 - 47 S HN 8.190 - 47 S CA 58.700 - 47 S HA 4.420 - 47 S CB 64.100 - 47 S C 174.600 - 48 E N 122.900 - 48 E HN 8.540 - 48 E CA 56.800 - 48 E HA 4.280 - 48 E CB 30.300 - 48 E CG 36.200 - 48 E C 176.500 - 49 V N 122.100 - 49 V HN 8.170 - 49 V CA 62.400 - 49 V HA 4.050 - 49 V CB 32.800 - 49 V C 176.100 - 50 R N 125.700 - 50 R HN 8.370 - 50 R CA 55.600 - 50 R HA 4.340 - 50 R CB 31.300 - 50 R CG 27.200 - 50 R C 175.600 - 51 D N 123.900 - 51 D HN 8.350 - 51 D CA 52.400 - 51 D HA 4.820 - 51 D CB 41.500 - 52 P CA 63.600 - 52 P HA 4.370 - 52 P CB 32.300 - 52 P CG 27.300 - 52 P C 177.200 - 53 L N 120.800 - 53 L HN 8.360 - 53 L CA 55.500 - 53 L HA 4.280 - 53 L CB 42.000 - 53 L CG 27.400 - 53 L C 177.700 - 54 V N 121.000 - 54 V HN 7.820 - 54 V CA 62.400 - 54 V HA 4.100 - 54 V CB 32.900 - 54 V C 176.000 - 55 T N 118.100 - 55 T HN 8.060 - 55 T CA 61.600 - 55 T HA 4.300 - 55 T CB 70.000 - 55 T C 174.100 - 56 Y N 123.100 - 56 Y HN 8.240 - 56 Y CA 58.000 - 56 Y HA 4.560 - 56 Y CB 39.100 - 56 Y C 175.900 - 57 E N 123.700 - 57 E HN 8.430 - 57 E CA 56.800 - 57 E HA 4.230 - 57 E CB 30.400 - 57 E CG 36.200 - 57 E C 176.900 - 58 G N 110.100 - 58 G HN 8.050 - 58 G CA 45.400 - 58 G HA3 3.910 - 58 G C 174.200 - 59 S N 115.100 - 59 S HN 8.140 - 59 S CA 58.400 - 59 S HA 4.430 - 59 S CB 64.100 - 59 S C 174.100 - 60 N N 121.300 - 60 N HN 8.430 - 60 N CA 51.700 - 60 N HA 4.980 - 60 N CB 39.000 - 62 P CA 62.800 - 62 P HA 4.350 - 62 P CB 32.100 - 62 P CG 27.300 - 62 P C 176.700 - 63 A N 124.500 - 63 A HN 8.350 - 63 A CA 52.400 - 63 A HA 4.270 - 63 A CB 19.500 - 63 A C 177.800 - 64 S N 116.600 - 64 S HN 8.270 - 64 S CA 56.400 - 64 S HA 3.700 - 64 S CB 63.600 - 65 P CA 63.300 - 65 P HA 4.400 - 65 P CB 32.200 - 65 P CG 27.400 - 65 P C 177.100 - 66 L N 122.000 - 66 L HN 8.230 - 66 L CA 55.500 - 66 L HA 4.270 - 66 L CB 42.200 - 66 L CG 27.300 - 66 L C 177.600 - 67 Q N 120.900 - 67 Q HN 8.240 - 67 Q CA 55.800 - 67 Q HA 4.310 - 67 Q CB 29.800 - 67 Q CG 33.900 - 67 Q C 175.700 - 70 L N 121.700 - 70 L HN 7.900 - 70 L CA 54.300 - 70 L HA 5.200 - 70 L CB 43.900 - 70 L CG 27.200 - 70 L C 177.900 - 71 V N 116.200 - 71 V HN 9.060 - 71 V CA 58.800 - 71 V HA 4.940 - 71 V CB 36.500 - 71 V C 173.700 - 72 I N 118.600 - 72 I HN 8.970 - 72 I CA 58.400 - 72 I HA 4.910 - 72 I CB 41.500 - 72 I C 175.800 - 73 A N 126.500 - 73 A HN 8.560 - 73 A CA 52.600 - 73 A HA 4.550 - 73 A CB 21.200 - 73 A C 179.500 - 74 L N 126.900 - 74 L HN 9.450 - 74 L CA 55.700 - 74 L HA 4.030 - 74 L CB 43.400 - 74 L CG 27.000 - 74 L C 175.600 - 75 H N 112.900 - 75 H HN 7.470 - 75 H CA 53.400 - 75 H HA 4.560 - 75 H CB 33.900 - 75 H C 173.300 - 76 S N 116.200 - 76 S HN 8.750 - 76 S CA 58.600 - 76 S HA 4.650 - 76 S CB 64.000 - 76 S C 173.200 - 77 Y N 123.300 - 77 Y HN 8.500 - 77 Y CA 57.600 - 77 Y HA 4.640 - 77 Y CB 42.400 - 77 Y C 173.700 - 78 E N 129.300 - 78 E HN 7.610 - 78 E CA 52.000 - 78 E HA 4.510 - 78 E CB 30.300 - 78 E CG 35.900 - 79 P CA 63.400 - 79 P HA 3.970 - 79 P CB 33.200 - 79 P CG 27.500 - 79 P C 177.000 - 80 S N 116.600 - 80 S HN 8.620 - 80 S CA 58.500 - 80 S HA 4.390 - 80 S CB 64.700 - 80 S C 173.400 - 81 H N 118.700 - 81 H HN 7.790 - 81 H CA 53.800 - 81 H HA 4.720 - 81 H CB 30.500 - 81 H C 174.700 - 82 D N 124.100 - 82 D HN 8.760 - 82 D CA 56.400 - 82 D HA 4.410 - 82 D CB 40.500 - 82 D C 177.400 - 83 G N 113.100 - 83 G HN 8.910 - 83 G CA 45.400 - 83 G HA3 4.380 - 83 G HA2 3.930 - 83 G C 175.200 - 84 D N 122.300 - 84 D HN 8.000 - 84 D CA 54.600 - 84 D HA 5.340 - 84 D CB 43.100 - 84 D C 175.800 - 85 L N 125.900 - 85 L HN 9.110 - 85 L CA 54.100 - 85 L HA 4.540 - 85 L CB 44.800 - 85 L CG 26.800 - 85 L C 174.700 - 86 G N 109.700 - 86 G HN 8.190 - 86 G CA 44.800 - 86 G HA3 4.370 - 86 G HA2 3.570 - 86 G C 173.400 - 87 F N 113.900 - 87 F HN 7.890 - 87 F CA 56.300 - 87 F HA 5.020 - 87 F CB 40.300 - 87 F C 174.200 - 88 E N 120.000 - 88 E HN 9.000 - 88 E CA 53.900 - 88 E HA 4.760 - 88 E CB 32.900 - 88 E CG 36.500 - 88 E C 176.000 - 89 K N 122.500 - 89 K HN 8.350 - 89 K CA 59.100 - 89 K HA 3.360 - 89 K CB 32.700 - 89 K CG 24.800 - 89 K C 177.400 - 90 G N 115.600 - 90 G HN 8.850 - 90 G CA 45.100 - 90 G HA3 3.490 - 90 G HA2 4.370 - 90 G C 173.400 - 91 E N 122.900 - 91 E HN 8.130 - 91 E CA 57.900 - 91 E HA 4.180 - 91 E CB 32.000 - 91 E CG 37.100 - 91 E C 175.400 - 92 Q N 122.100 - 92 Q HN 8.430 - 92 Q CA 55.100 - 92 Q HA 5.230 - 92 Q CB 31.000 - 92 Q CG 35.100 - 92 Q C 175.400 - 93 L N 122.700 - 93 L HN 8.780 - 93 L CA 53.500 - 93 L HA 5.030 - 93 L CB 46.100 - 93 L CG 27.300 - 93 L C 174.600 - 94 R N 120.400 - 94 R HN 8.760 - 94 R CA 54.300 - 94 R HA 5.000 - 94 R CB 32.900 - 94 R CG 28.300 - 94 R C 176.000 - 95 I N 125.000 - 95 I HN 8.960 - 95 I CA 59.000 - 95 I HA 4.250 - 95 I CB 35.700 - 95 I C 175.900 - 96 L N 128.700 - 96 L HN 9.230 - 96 L CA 55.600 - 96 L HA 4.350 - 96 L CB 43.100 - 96 L CG 27.600 - 96 L C 177.400 - 97 E N 117.800 - 97 E HN 7.680 - 97 E CA 56.500 - 97 E HA 4.300 - 97 E CB 33.600 - 97 E CG 36.400 - 97 E C 174.300 - 98 Q N 125.000 - 98 Q HN 8.590 - 98 Q CA 53.600 - 98 Q HA 3.590 - 98 Q CB 29.000 - 98 Q CG 33.500 - 98 Q C 174.700 - 100 G N 112.300 - 100 G HN 8.490 - 100 G CA 46.100 - 100 G HA3 4.080 - 100 G HA2 3.760 - 100 G C 174.300 - 101 E N 120.900 - 101 E HN 8.640 - 101 E CA 56.800 - 101 E HA 3.780 - 101 E CB 30.300 - 101 E CG 36.800 - 101 E C 175.700 - 102 W N 121.100 - 102 W HN 7.760 - 102 W CA 55.600 - 102 W HA 5.240 - 102 W CB 30.200 - 102 W C 175.700 - 103 W N 126.100 - 103 W HN 9.020 - 103 W CA 54.200 - 103 W HA 5.450 - 103 W CB 31.000 - 103 W C 175.900 - 104 K N 123.900 - 104 K HN 8.720 - 104 K CA 56.300 - 104 K HA 4.430 - 104 K CB 34.200 - 104 K CG 29.000 - 104 K C 175.100 - 105 A N 123.700 - 105 A HN 9.430 - 105 A CA 50.500 - 105 A HA 5.450 - 105 A CB 25.900 - 105 A C 174.100 - 106 Q N 117.700 - 106 Q HN 8.980 - 106 Q CA 53.400 - 106 Q HA 5.270 - 106 Q CB 33.900 - 106 Q CG 37.300 - 106 Q C 175.800 - 107 S N 119.300 - 107 S HN 8.780 - 107 S CA 57.900 - 107 S HA 4.690 - 107 S CB 63.500 - 107 S C 177.900 - 108 L N 128.800 - 108 L HN 8.880 - 108 L CA 57.300 - 108 L HA 4.300 - 108 L CB 41.100 - 108 L CG 29.100 - 108 L C 178.400 - 109 T N 114.100 - 109 T HN 8.490 - 109 T CA 64.900 - 109 T HA 4.280 - 109 T CB 69.400 - 109 T C 176.700 - 110 T N 108.600 - 110 T HN 8.140 - 110 T CA 61.800 - 110 T HA 4.340 - 110 T CB 71.400 - 110 T C 177.000 - 111 G N 110.600 - 111 G HN 7.670 - 111 G CA 45.900 - 111 G HA3 4.260 - 111 G HA2 3.820 - 111 G C 174.100 - 112 Q N 121.000 - 112 Q HN 7.930 - 112 Q CA 56.600 - 112 Q HA 4.220 - 112 Q CB 29.600 - 112 Q CG 34.300 - 112 Q C 174.300 - 113 E N 120.100 - 113 E HN 8.550 - 113 E CA 53.900 - 113 E HA 5.700 - 113 E CB 34.300 - 113 E CG 36.600 - 113 E C 176.900 - 114 G N 107.600 - 114 G HN 8.740 - 114 G CA 45.700 - 114 G HA3 4.100 - 114 G HA2 3.930 - 115 F N 119.500 - 115 F HN 8.720 - 115 F CA 58.900 - 115 F HA 5.670 - 115 F CB 41.500 - 115 F C 174.000 - 116 I N 113.800 - 116 I HN 9.510 - 116 I CA 57.500 - 116 I HA 5.190 - 116 I CB 40.700 - 117 P CA 61.700 - 117 P HA 3.660 - 117 P CB 30.500 - 117 P CG 27.100 - 117 P C 179.900 - 118 F N 123.700 - 118 F HN 7.530 - 118 F CA 59.600 - 118 F HA 2.840 - 118 F CB 35.700 - 118 F C 174.100 - 119 N N 113.600 - 119 N HN 7.230 - 119 N CA 52.300 - 119 N HA 3.980 - 119 N CB 35.800 - 119 N C 176.000 - 120 F N 120.000 - 120 F HN 7.660 - 120 F CA 58.200 - 120 F HA 4.490 - 120 F CB 39.500 - 120 F C 174.700 - 121 V N 109.100 - 121 V HN 7.020 - 121 V CA 58.500 - 121 V HA 5.260 - 121 V CB 35.900 - 121 V C 173.800 - 122 A N 121.900 - 122 A HN 8.580 - 122 A CA 50.900 - 122 A HA 4.710 - 122 A CB 23.200 - 122 A C 176.400 - 123 K N 120.900 - 123 K HN 8.620 - 123 K CA 57.700 - 123 K HA 4.270 - 123 K CB 33.000 - 123 K CG 29.300 - 124 A N 126.700 - 124 A HN 8.370 - 124 A CA 52.700 - 124 A HA 4.260 - 124 A CB 19.700 - 124 A C 176.400 - -S2 -6 0.189144469148 M -7 0.191724257633 G -8 0.167858799707 C -9 0.149036997596 G -10 0.19864834149 C -11 0.291993069768 S -12 0.424952355009 S -13 0.454542058752 H -14 0.529820960245 P -15 0.626722837719 E -16 0.72051665908 D -17 0.697268588928 D -18 0.595745832497 W -19 0.511455067737 M -20 0.430712288675 E -21 0.447204794626 N -22 0.474820347788 I -23 0.558995224551 D -24 0.533000439679 V -25 0.512537760392 C -26 0.447297658795 E -27 0.370315649985 N -28 0.306258104198 C -29 0.295776385998 H -31 0.405492378299 P -32 0.443872333456 I -33 0.456278647088 V -34 0.452153778645 P -35 0.47145299393 L -36 0.525883922823 D -37 0.39942797691 G -38 0.30031139037 K -39 0.222178276102 G -40 0.252612052933 T -41 0.273423082554 L -42 0.290504493878 L -43 0.259982013814 I -44 0.216781029022 R -45 0.174697160689 N -46 0.184207968977 G -47 0.212802532524 S -48 0.271902915912 E -49 0.336007899596 V -50 0.424514212939 R -51 0.491541278662 D -52 0.43563735263 P -53 0.381208178458 L -54 0.311649694531 V -55 0.294984137462 T -56 0.259949356443 Y -57 0.239735158258 E -58 0.196834236039 G -59 0.192297228561 S -60 0.212476303554 N -62 0.341912558198 P -63 0.427492842874 A -64 0.550463825582 S -65 0.372686994719 P -66 0.344867102434 L -67 0.362531102201 Q -70 0.855036266909 L -71 0.898472269359 V -72 0.886607548701 I -73 0.855450758914 A -74 0.821128092822 L -75 0.790395721405 H -76 0.761143263267 S -77 0.746981289851 Y -78 0.730511465643 E -79 0.700587854557 P -80 0.708243746444 S -81 0.741852328394 H -82 0.814614638984 D -83 0.836422585799 G -84 0.840763519928 D -85 0.837851984927 L -86 0.830042853267 G -87 0.838871075842 F -88 0.836455267749 E -89 0.837825221801 K -90 0.820969500536 G -91 0.828990728203 E -92 0.846891185614 Q -93 0.868423046379 L -94 0.841254885895 R -95 0.789038221951 I -96 0.765213871543 L -97 0.78118287976 E -98 0.806421265509 Q -100 0.739412968462 G -101 0.754289436952 E -102 0.805510730583 W -103 0.869488524511 W -104 0.888904717641 K -105 0.910384103791 A -106 0.891674266661 Q -107 0.858586032253 S -108 0.814532051618 L -109 0.77831354599 T -110 0.737156399038 T -111 0.742046119792 G -112 0.760891555843 Q -113 0.815736853743 E -114 0.840730212912 G -115 0.878870842765 F -116 0.907924654554 I -117 0.924503164695 P -118 0.9101023135 F -119 0.899012222159 N -120 0.891793997426 F -121 0.899700364554 V -122 0.840276536415 A -123 0.705277103743 K -124 0.634279784905 A - -pH -6.50 diff --git a/train_model/shifts/4876.tab b/train_model/shifts/4876.tab deleted file mode 100644 index 861fcc5..0000000 --- a/train_model/shifts/4876.tab +++ /dev/null @@ -1,759 +0,0 @@ -REMARK 46 G HN 8.560 40.307 23.700 -REMARK 46 G HA2 3.510 40.307 23.700 -REMARK 46 G HA3 4.140 40.307 23.700 -REMARK 46 G CA 45.420 40.307 23.700 -REMARK 46 G N 113.136 40.307 23.700 -REMARK 47 R HN 7.810 52.657 23.700 -REMARK 47 R HA 4.470 52.657 23.700 -REMARK 47 R CA 55.380 52.657 23.700 -REMARK 47 R CB 30.240 52.657 23.700 -REMARK 47 R N 121.196 52.657 23.700 -REMARK 48 N HN 8.010 58.963 23.700 -REMARK 48 N HA 4.800 58.963 23.700 -REMARK 48 N CA 53.050 58.963 23.700 -REMARK 48 N CB 40.100 58.963 23.700 -REMARK 48 N N 121.136 58.963 23.700 -REMARK 49 S HN 8.990 61.270 23.700 -REMARK 49 S HA 4.670 61.270 23.700 -REMARK 49 S CA 60.800 61.270 23.700 -REMARK 49 S CB 62.480 61.270 23.700 -REMARK 49 S N 118.896 61.270 23.700 -REMARK 50 N HN 8.150 58.673 23.700 -REMARK 50 N HA 4.780 58.673 23.700 -REMARK 50 N CA 52.130 58.673 23.700 -REMARK 50 N CB 38.060 58.673 23.700 -REMARK 50 N N 117.886 58.673 23.700 -REMARK 51 G HN 8.080 50.887 23.700 -REMARK 51 G HA2 3.790 50.887 23.700 -REMARK 51 G HA3 4.140 50.887 23.700 -REMARK 51 G CA 45.550 50.887 23.700 -REMARK 51 G N 107.916 50.887 23.700 -REMARK 52 S HN 7.830 39.830 23.700 -REMARK 52 S HA 4.450 39.830 23.700 -REMARK 52 S CA 57.600 39.830 23.700 -REMARK 52 S CB 64.670 39.830 23.700 -REMARK 52 S N 116.496 39.830 23.700 -REMARK 70 S HN 8.250 39.717 23.700 -REMARK 70 S CA 58.850 39.717 23.700 -REMARK 70 S CB 63.030 39.717 23.700 -REMARK 70 S N 113.216 39.717 23.700 -REMARK 71 H HN 7.920 38.153 23.700 -REMARK 71 H HA 4.430 38.153 23.700 -REMARK 71 H CA 55.360 38.153 23.700 -REMARK 71 H CB 30.050 38.153 23.700 -REMARK 71 H N 118.576 38.153 23.700 -REMARK 103 P HA 4.290 37.933 23.700 -REMARK 103 P CA 65.670 37.933 23.700 -REMARK 103 P CB 32.200 37.933 23.700 -REMARK 128 c HN 7.750 38.240 23.700 -REMARK 128 c HA 4.710 38.240 23.700 -REMARK 128 c CA 51.710 38.240 23.700 -REMARK 128 c CB 34.700 38.240 23.700 -REMARK 128 c N 117.886 38.240 23.700 -REMARK 129 N HN 8.320 49.493 23.700 -REMARK 129 N HA 4.570 49.493 23.700 -REMARK 129 N CA 53.980 49.493 23.700 -REMARK 129 N CB 37.480 49.493 23.700 -REMARK 129 N N 119.536 49.493 23.700 -REMARK 130 L HN 7.870 55.877 23.700 -REMARK 130 L HA 4.140 55.877 23.700 -REMARK 130 L CA 56.240 55.877 23.700 -REMARK 130 L CB 44.400 55.877 23.700 -REMARK 130 L N 126.606 55.877 23.700 - -DATA SEQUENCE SKIFSKcELA RKLKSMGMDG FHGYSLANWV cMAEYESNFN TQAFNGRNSN -DATA SEQUENCE GSSDYGIFQL NSKWWcKSNS HSSANAcNIM cSKFLDDNID DDIAcAKRVV -DATA SEQUENCE KDPNGMSAWV AWVKHcKGKD LSKYLAScNL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 S HA 4.080 - 1 S CA 57.040 - 1 S CB 62.810 - 2 K HN 8.770 - 2 K HA 4.370 - 2 K CA 56.670 - 2 K CB 33.170 - 2 K N 124.086 - 3 I HN 8.780 - 3 I HA 4.880 - 3 I CA 60.040 - 3 I CB 39.290 - 3 I N 130.736 - 4 F HN 8.700 - 4 F HA 4.390 - 4 F CA 58.490 - 4 F CB 41.580 - 4 F N 126.996 - 5 S HN 7.860 - 5 S HA 4.530 - 5 S CB 65.000 - 5 S CA 56.440 - 5 S N 113.176 - 6 K HN 8.600 - 6 K HA 4.650 - 6 K CA 60.250 - 6 K CB 31.920 - 6 K N 123.456 - 7 c HN 8.620 - 7 c HA 4.510 - 7 c CA 54.940 - 7 c CB 34.360 - 7 c N 113.776 - 8 E HN 7.720 - 8 E HA 4.020 - 8 E CA 58.780 - 8 E CB 30.480 - 8 E N 123.846 - 9 L HN 8.620 - 9 L HA 3.790 - 9 L CA 57.180 - 9 L CB 39.940 - 9 L N 120.396 - 10 A HN 8.560 - 10 A HA 4.530 - 10 A CA 55.830 - 10 A CB 19.430 - 10 A N 121.746 - 11 R HN 8.090 - 11 R HA 3.860 - 11 R CA 60.060 - 11 R CB 30.740 - 11 R N 116.786 - 12 K HN 7.840 - 12 K HA 4.250 - 12 K CA 57.950 - 12 K CB 31.030 - 12 K N 121.976 - 13 L HN 9.050 - 13 L HA 3.630 - 13 L CA 57.760 - 13 L CB 39.480 - 13 L N 118.156 - 14 K HN 8.700 - 14 K HA 3.960 - 14 K CA 59.200 - 14 K CB 32.510 - 14 K N 122.486 - 15 S HN 8.030 - 15 S HA 4.370 - 15 S CA 63.530 - 15 S CB 61.140 - 15 S N 116.506 - 16 M HN 7.170 - 16 M HA 4.740 - 16 M CA 53.660 - 16 M CB 32.000 - 16 M N 118.696 - 17 G HN 7.620 - 17 G HA2 3.980 - 17 G HA3 3.980 - 17 G CA 46.820 - 17 G N 107.016 - 18 M HN 7.310 - 18 M HA 4.100 - 18 M CA 55.240 - 18 M CB 31.580 - 18 M N 113.536 - 19 D HN 8.900 - 19 D HA 4.430 - 19 D CA 55.400 - 19 D CB 40.900 - 19 D N 118.676 - 20 G HN 8.670 - 20 G HA2 3.290 - 20 G HA3 4.350 - 20 G CA 45.480 - 20 G N 119.936 - 21 F HN 8.190 - 21 F HA 4.200 - 21 F CA 60.690 - 21 F CB 39.190 - 21 F N 126.466 - 22 H HN 9.220 - 22 H HA 3.860 - 22 H CA 56.100 - 22 H CB 29.100 - 22 H N 128.836 - 23 G HN 7.940 - 23 G HA2 3.470 - 23 G HA3 3.820 - 23 G CA 44.800 - 23 G N 102.756 - 24 Y HN 7.490 - 24 Y HA 4.640 - 24 Y CA 57.770 - 24 Y CB 39.500 - 24 Y N 120.016 - 25 S HN 9.040 - 25 S HA 4.490 - 25 S CA 57.180 - 25 S CB 65.010 - 25 S N 120.216 - 26 L HN 8.880 - 26 L HA 4.250 - 26 L CA 58.440 - 26 L CB 42.530 - 26 L N 122.246 - 27 A HN 9.150 - 27 A HA 4.040 - 27 A CA 56.040 - 27 A CB 19.210 - 27 A N 117.916 - 28 N HN 7.840 - 28 N HA 4.180 - 28 N CA 58.780 - 28 N CB 39.750 - 28 N N 116.406 - 29 W HN 7.450 - 29 W HA 3.860 - 29 W CA 60.850 - 29 W CB 29.810 - 29 W N 119.276 - 30 V HN 8.330 - 30 V HA 3.650 - 30 V CA 66.670 - 30 V CB 31.920 - 30 V N 117.326 - 31 c HN 8.700 - 31 c HA 4.780 - 31 c CA 60.550 - 31 c CB 42.190 - 31 c N 121.106 - 32 M HN 8.280 - 32 M HA 3.790 - 32 M CA 60.860 - 32 M CB 30.150 - 32 M N 119.886 - 33 A HN 7.640 - 33 A HA 4.040 - 33 A CA 55.080 - 33 A CB 19.120 - 33 A N 122.746 - 34 E HN 8.820 - 34 E HA 4.630 - 34 E CA 59.770 - 34 E CB 27.570 - 34 E N 120.666 - 35 Y HN 7.730 - 35 Y HA 4.060 - 35 Y CA 60.930 - 35 Y CB 38.170 - 35 Y N 113.726 - 36 E HN 8.780 - 36 E HA 4.250 - 36 E CA 58.450 - 36 E CB 28.040 - 36 E N 119.766 - 37 S HN 8.060 - 37 S HA 4.570 - 37 S CA 57.740 - 37 S CB 67.110 - 37 S N 108.926 - 38 N HN 8.090 - 38 N HA 4.290 - 38 N CA 54.650 - 38 N CB 37.810 - 38 N N 125.826 - 39 F HN 7.260 - 39 F HA 3.750 - 39 F CA 58.360 - 39 F CB 37.980 - 39 F N 105.506 - 40 N HN 7.360 - 40 N HA 4.980 - 40 N CA 53.060 - 40 N CB 39.080 - 40 N N 118.866 - 41 T HN 8.300 - 41 T HA 4.080 - 41 T CA 64.260 - 41 T CB 68.750 - 41 T N 116.576 - 42 Q HN 7.710 - 42 Q HA 4.630 - 42 Q CA 55.160 - 42 Q CB 29.050 - 42 Q N 115.436 - 43 A HN 7.090 - 43 A HA 4.040 - 43 A CA 53.590 - 43 A CB 19.460 - 43 A N 123.636 - 44 F HN 8.300 - 44 F HA 5.100 - 44 F CA 57.010 - 44 F CB 42.500 - 44 F N 121.296 - 45 N HN 7.950 - 45 N HA 4.780 - 45 N CA 51.620 - 45 N CB 40.710 - 45 N N 125.646 - 53 S HN 8.490 - 53 S HA 4.940 - 53 S N 114.876 - 54 D CA 53.140 - 54 D CB 44.210 - 55 Y HN 9.090 - 55 Y HA 4.780 - 55 Y CA 59.340 - 55 Y CB 43.730 - 55 Y N 119.186 - 56 G HN 9.090 - 56 G HA2 4.330 - 56 G HA3 5.080 - 56 G CA 47.290 - 56 G N 114.196 - 57 I HN 9.720 - 57 I HA 4.690 - 57 I CA 61.810 - 57 I CB 38.910 - 57 I N 125.256 - 58 F HN 8.970 - 58 F HA 5.040 - 58 F CA 53.100 - 58 F CB 38.060 - 58 F N 117.986 - 59 Q HN 8.290 - 59 Q HA 3.450 - 59 Q CA 54.820 - 59 Q CB 27.880 - 59 Q N 116.856 - 60 L HN 7.840 - 60 L HA 4.510 - 60 L CA 55.160 - 60 L CB 43.260 - 60 L N 120.316 - 61 N HN 9.420 - 61 N HA 4.960 - 61 N N 119.046 - 62 S HA 3.410 - 62 S CA 60.090 - 63 K HN 8.590 - 63 K HA 4.370 - 63 K CA 58.220 - 63 K CB 32.640 - 63 K N 123.926 - 64 W HN 7.250 - 64 W HA 4.710 - 64 W CA 56.430 - 64 W CB 30.620 - 64 W N 114.976 - 65 W HN 7.500 - 65 W HA 5.020 - 65 W CA 59.160 - 65 W CB 31.950 - 65 W N 115.966 - 66 c HN 7.590 - 66 c HA 5.710 - 66 c CA 52.680 - 66 c CB 46.590 - 66 c N 111.566 - 67 K HN 8.640 - 67 K HA 4.570 - 67 K CA 55.240 - 67 K CB 34.700 - 67 K N 122.556 - 68 S HN 9.250 - 68 S HA 4.670 - 68 S CA 56.920 - 68 S CB 65.380 - 68 S N 125.516 - 69 N HN 8.600 - 69 N HA 4.710 - 69 N CA 54.120 - 69 N CB 38.320 - 69 N N 119.876 - 72 S HN 8.570 - 72 S HA 3.880 - 72 S CA 58.660 - 72 S CB 62.930 - 72 S N 119.136 - 73 S HN 8.260 - 73 S HA 4.740 - 73 S CA 56.380 - 73 S CB 64.830 - 73 S N 116.296 - 74 A HN 7.950 - 74 A HA 4.120 - 74 A CA 54.060 - 74 A CB 18.190 - 74 A N 127.946 - 75 N HN 8.560 - 75 N HA 3.690 - 75 N CA 51.880 - 75 N CB 37.100 - 75 N N 114.256 - 76 A HN 8.590 - 76 A HA 4.120 - 76 A CA 55.280 - 76 A CB 19.310 - 76 A N 120.656 - 77 c HN 9.040 - 77 c HA 4.550 - 77 c CA 55.320 - 77 c CB 40.000 - 77 c N 111.866 - 78 N HN 8.000 - 78 N HA 4.160 - 78 N CA 53.390 - 78 N CB 36.640 - 78 N N 120.786 - 79 I HN 9.280 - 79 I HA 4.330 - 79 I CA 60.210 - 79 I CB 41.600 - 79 I N 121.886 - 80 M HN 7.770 - 80 M HA 4.900 - 80 M CA 54.090 - 80 M CB 31.680 - 80 M N 123.826 - 81 c HN 8.660 - 81 c HA 4.550 - 81 c CA 55.840 - 81 c CB 37.540 - 81 c N 122.406 - 82 S HN 8.100 - 82 S HA 3.820 - 82 S N 112.856 - 83 K CA 56.090 - 83 K CB 29.730 - 84 F HN 8.330 - 84 F HA 5.650 - 84 F CA 53.640 - 84 F CB 37.480 - 84 F N 122.346 - 85 L HN 7.110 - 85 L HA 5.710 - 85 L CA 52.870 - 85 L CB 43.530 - 85 L N 114.436 - 86 D HN 7.500 - 86 D HA 4.860 - 86 D CA 52.150 - 86 D CB 41.830 - 86 D N 120.066 - 87 D HN 7.900 - 87 D HA 4.470 - 87 D CA 55.360 - 87 D CB 40.590 - 87 D N 115.046 - 88 N HN 7.210 - 88 N HA 4.980 - 88 N CA 51.620 - 88 N CB 39.660 - 88 N N 116.276 - 89 I HN 9.220 - 89 I HA 5.100 - 89 I CA 61.160 - 89 I CB 38.700 - 89 I N 121.896 - 90 D HN 8.460 - 90 D HA 4.200 - 90 D CA 58.800 - 90 D CB 38.650 - 90 D N 125.256 - 91 D HN 8.550 - 91 D HA 5.350 - 91 D CA 55.580 - 91 D CB 37.730 - 91 D N 121.456 - 92 D HN 10.190 - 92 D HA 4.610 - 92 D CA 57.600 - 92 D CB 38.370 - 92 D N 126.166 - 93 I HN 8.950 - 93 I HA 3.330 - 93 I CA 65.640 - 93 I CB 38.060 - 93 I N 118.496 - 94 A HN 7.740 - 94 A HA 3.820 - 94 A CA 55.280 - 94 A CB 17.680 - 94 A N 121.756 - 95 c HN 8.170 - 95 c HA 4.970 - 95 c CA 55.620 - 95 c CB 35.200 - 95 c N 116.246 - 96 A HN 8.760 - 96 A HA 3.820 - 96 A CA 55.760 - 96 A CB 17.270 - 96 A N 125.196 - 97 K HN 7.910 - 97 K HA 3.570 - 97 K CA 59.870 - 97 K CB 33.350 - 97 K N 113.916 - 98 R HN 7.210 - 98 R HA 4.140 - 98 R CA 57.770 - 98 R CB 29.140 - 98 R N 118.506 - 99 V HN 8.170 - 99 V HA 2.590 - 99 V CA 65.160 - 99 V N 123.626 - 100 V HN 7.330 - 100 V HA 3.570 - 100 V CA 62.820 - 100 V CB 32.510 - 100 V N 113.656 - 101 K HN 7.060 - 101 K HA 3.670 - 101 K CA 57.010 - 101 K CB 32.510 - 101 K N 117.216 - 102 D HN 7.390 - 102 D HA 4.820 - 102 D CA 54.070 - 102 D CB 40.250 - 102 D N 121.936 - 104 N HN 8.450 - 104 N HA 4.610 - 104 N CA 53.660 - 104 N CB 37.860 - 104 N N 113.356 - 105 G HN 8.360 - 105 G HA2 4.020 - 105 G HA3 4.290 - 105 G CA 46.650 - 105 G N 110.416 - 106 M HN 7.410 - 106 M HA 3.690 - 106 M CA 57.600 - 106 M CB 30.570 - 106 M N 123.176 - 107 S HN 7.900 - 107 S HA 4.370 - 107 S CA 60.820 - 107 S CB 62.100 - 107 S N 113.316 - 108 A HN 6.760 - 108 A HA 3.820 - 108 A CA 53.870 - 108 A CB 18.950 - 108 A N 121.746 - 109 W HN 8.050 - 109 W HA 4.670 - 109 W CA 59.960 - 109 W CB 28.180 - 109 W N 118.856 - 110 V HN 9.000 - 110 V HA 3.840 - 110 V CA 65.770 - 110 V CB 31.330 - 110 V N 127.826 - 111 A HN 8.240 - 111 A HA 4.390 - 111 A CA 54.910 - 111 A CB 18.700 - 111 A N 119.886 - 112 W HN 7.630 - 112 W HA 3.860 - 112 W CA 61.390 - 112 W CB 28.210 - 112 W N 117.136 - 113 V HN 7.970 - 113 V HA 2.920 - 113 V CA 66.530 - 113 V CB 31.410 - 113 V N 123.456 - 114 K HN 7.820 - 114 K HA 3.750 - 114 K CA 58.180 - 114 K CB 33.520 - 114 K N 114.506 - 115 H HN 7.390 - 115 H HA 4.290 - 115 H CA 55.700 - 115 H CB 30.060 - 115 H N 110.946 - 116 c HN 7.570 - 116 c HA 4.330 - 116 c CA 55.380 - 116 c CB 45.670 - 116 c N 115.776 - 117 K HN 6.790 - 117 K HA 3.270 - 117 K CA 57.770 - 117 K CB 32.000 - 117 K N 121.856 - 118 G HN 8.700 - 118 G HA2 3.710 - 118 G HA3 3.940 - 118 G CA 45.560 - 118 G N 114.876 - 119 K HN 7.290 - 119 K HA 4.260 - 119 K CA 54.010 - 119 K CB 33.260 - 119 K N 119.956 - 120 D HN 8.530 - 120 D HA 4.610 - 120 D CA 53.480 - 120 D CB 39.580 - 120 D N 119.656 - 121 L HN 8.800 - 121 L HA 4.690 - 121 L CA 53.440 - 121 L CB 41.120 - 121 L N 130.076 - 122 S HN 8.770 - 122 S HA 4.120 - 122 S CA 62.320 - 122 S CB 60.700 - 122 S N 119.626 - 123 K HN 8.720 - 123 K HA 4.740 - 123 K CA 54.900 - 123 K CB 32.170 - 123 K N 119.816 - 124 Y HN 7.680 - 124 Y HA 4.410 - 124 Y CA 60.880 - 124 Y CB 40.000 - 124 Y N 125.176 - 125 L HN 9.010 - 125 L HA 4.510 - 125 L CA 52.490 - 125 L CB 40.850 - 125 L N 115.206 - 126 A HN 7.400 - 126 A HA 4.100 - 126 A CA 55.590 - 126 A CB 18.600 - 126 A N 125.436 - 127 S HN 8.570 - 127 S HA 4.340 - 127 S CA 59.410 - 127 S CB 62.480 - 127 S N 111.686 - -S2 -1 0.736608196358 S -2 0.751724859231 K -3 0.81353528779 I -4 0.818474605486 F -5 0.850525054887 S -6 0.86283411867 K -7 0.882630819928 C -8 0.880232106853 E -9 0.880263330022 L -10 0.870267848003 A -11 0.873135553867 R -12 0.864871704705 K -13 0.87891247376 L -14 0.877018936853 K -15 0.872462655421 S -16 0.842329329243 M -17 0.819862755872 G -18 0.82518477642 M -19 0.848903333391 D -20 0.875838372563 G -21 0.869821620688 F -22 0.829867535187 H -23 0.761274621177 G -24 0.727640567289 Y -25 0.747607153469 S -26 0.817820210603 L -27 0.883929549422 A -28 0.913646694019 N -29 0.920950465231 W -30 0.923492347971 V -31 0.921436522047 C -32 0.918879932568 M -33 0.907510007739 A -34 0.898397837862 E -35 0.881605729704 Y -36 0.861340613772 E -37 0.85711137306 S -38 0.856806915683 N -39 0.865432505215 F -40 0.841286288262 N -41 0.826853190429 T -42 0.811299229746 Q -43 0.808441521398 A -44 0.806924088131 F -45 0.804133163322 N -53 0.82979810559 S -54 0.843215283979 D -55 0.862328675813 Y -56 0.894771672403 G -57 0.906440288238 I -58 0.907217826334 F -59 0.864742081906 Q -60 0.825487005035 L -61 0.800886401138 N -62 0.810888563687 S -63 0.82506086223 K -64 0.866456509437 W -65 0.903476650721 W -66 0.941718468231 C -67 0.883913630099 K -68 0.81916836684 S -69 0.729138900264 N -72 0.764830724135 S -73 0.801860323108 S -74 0.82645077407 A -75 0.866121756167 N -76 0.875603626028 A -77 0.881200726665 C -78 0.852877479923 N -79 0.843683521378 I -80 0.847973962274 M -81 0.873582916003 C -82 0.89802824109 S -83 0.916534526926 K -84 0.928624328929 F -85 0.923977819388 L -86 0.887232488835 D -87 0.868141858279 D -88 0.866755909886 N -89 0.891889448488 I -90 0.908150768507 D -91 0.912541802932 D -92 0.917298250668 D -93 0.918985545136 I -94 0.917137357042 A -95 0.914935542564 C -96 0.906664858442 A -97 0.910357575465 K -98 0.906583555892 R -99 0.911931878348 V -100 0.895527800444 V -101 0.879354678114 K -102 0.841778273441 D -104 0.783921765185 N -105 0.796008915301 G -106 0.840730608886 M -107 0.847386555569 S -108 0.851237122524 A -109 0.848584362208 W -110 0.874455857355 V -111 0.899335381891 A -112 0.919545948972 W -113 0.91733853306 V -114 0.910858269213 K -115 0.909059202334 H -116 0.90724194054 C -117 0.880623611889 K -118 0.809520656081 G -119 0.783449905653 K -120 0.790179587961 D -121 0.849220896382 L -122 0.874477745339 S -123 0.882456024784 K -124 0.875540713102 Y -125 0.863285092948 L -126 0.827814929286 A -127 0.80872732414 S - -pH -4.50 diff --git a/train_model/shifts/4879.tab b/train_model/shifts/4879.tab deleted file mode 100644 index 8cf5f9e..0000000 --- a/train_model/shifts/4879.tab +++ /dev/null @@ -1,1039 +0,0 @@ -REMARK 4 K N 122.330 120.247 30.697 -REMARK 4 K HN 8.210 120.247 30.697 -REMARK 4 K CA 54.480 120.247 30.697 -REMARK 4 K HA 4.560 120.247 30.697 -REMARK 4 K CB 32.360 120.247 30.697 -REMARK 4 K CG 24.780 120.247 30.697 -REMARK 5 P CA 63.210 72.667 30.697 -REMARK 5 P HA 4.430 72.667 30.697 -REMARK 5 P CB 31.940 72.667 30.697 -REMARK 5 P CG 27.080 72.667 30.697 -REMARK 5 P C 175.750 72.667 30.697 -REMARK 105 P CA 63.680 52.980 30.697 -REMARK 105 P HA 4.390 52.980 30.697 -REMARK 105 P CB 32.280 52.980 30.697 -REMARK 105 P CG 27.590 52.980 30.697 -REMARK 106 T N 120.050 93.087 30.697 -REMARK 106 T HN 7.950 93.087 30.697 -REMARK 106 T CA 61.240 93.087 30.697 -REMARK 106 T HA 4.200 93.087 30.697 -REMARK 106 T CB 69.240 93.087 30.697 -REMARK 106 T C 175.040 93.087 30.697 -REMARK 107 D N 123.130 88.867 30.697 -REMARK 107 D HN 7.580 88.867 30.697 -REMARK 107 D CA 55.240 88.867 30.697 -REMARK 107 D HA 4.690 88.867 30.697 -REMARK 107 D CB 40.990 88.867 30.697 -REMARK 107 D C 176.660 88.867 30.697 -REMARK 108 V N 119.130 126.193 30.697 -REMARK 108 V HN 8.160 126.193 30.697 -REMARK 108 V CA 62.010 126.193 30.697 -REMARK 108 V HA 4.310 126.193 30.697 -REMARK 108 V CB 32.560 126.193 30.697 -REMARK 108 V C 177.490 126.193 30.697 -REMARK 109 G N 111.600 137.533 30.697 -REMARK 109 G HN 8.650 137.533 30.697 -REMARK 109 G CA 46.290 137.533 30.697 -REMARK 109 G HA2 4.070 137.533 30.697 -REMARK 109 G HA3 3.920 137.533 30.697 -REMARK 109 G C 176.140 137.533 30.697 -REMARK 110 V N 116.810 145.010 30.697 -REMARK 110 V HN 7.270 145.010 30.697 -REMARK 110 V CA 64.810 145.010 30.697 -REMARK 110 V HA 3.770 145.010 30.697 -REMARK 110 V CB 31.860 145.010 30.697 -REMARK 110 V C 176.870 145.010 30.697 -REMARK 111 L N 116.510 113.813 30.697 -REMARK 111 L HN 7.860 113.813 30.697 -REMARK 111 L CA 54.390 113.813 30.697 -REMARK 111 L HA 4.270 113.813 30.697 -REMARK 111 L CB 41.140 113.813 30.697 -REMARK 111 L CG 27.240 113.813 30.697 -REMARK 111 L C 178.110 113.813 30.697 -REMARK 112 D N 120.790 112.180 30.697 -REMARK 112 D HN 7.510 112.180 30.697 -REMARK 112 D CA 54.900 112.180 30.697 -REMARK 112 D HA 4.520 112.180 30.697 -REMARK 112 D CB 41.330 112.180 30.697 -REMARK 112 D C 177.040 112.180 30.697 -REMARK 113 E N 120.910 107.277 30.697 -REMARK 113 E HN 8.650 107.277 30.697 -REMARK 113 E CA 56.330 107.277 30.697 -REMARK 113 E HA 4.620 107.277 30.697 -REMARK 113 E CB 31.440 107.277 30.697 -REMARK 113 E CG 36.560 107.277 30.697 -REMARK 113 E C 177.250 107.277 30.697 -REMARK 114 Q N 124.280 81.487 30.697 -REMARK 114 Q HN 8.470 81.487 30.697 -REMARK 114 Q CA 54.060 81.487 30.697 -REMARK 114 Q HA 4.360 81.487 30.697 -REMARK 114 Q CB 28.340 81.487 30.697 -REMARK 114 Q CG 33.410 81.487 30.697 -REMARK 114 Q C 175.220 81.487 30.697 -REMARK 115 K N 122.360 122.643 30.697 -REMARK 115 K HN 8.150 122.643 30.697 -REMARK 115 K CA 57.920 122.643 30.697 -REMARK 115 K HA 4.010 122.643 30.697 -REMARK 115 K CB 32.050 122.643 30.697 -REMARK 115 K CG 24.990 122.643 30.697 -REMARK 116 G CA 45.520 117.117 30.697 -REMARK 116 G HA2 4.090 117.117 30.697 -REMARK 116 G HA3 3.780 117.117 30.697 -REMARK 116 G C 174.220 117.117 30.697 -REMARK 117 K N 119.360 117.157 30.697 -REMARK 117 K HN 7.480 117.157 30.697 -REMARK 117 K CA 55.240 117.157 30.697 -REMARK 117 K HA 4.470 117.157 30.697 -REMARK 117 K CB 33.870 117.157 30.697 -REMARK 117 K CG 24.820 117.157 30.697 -REMARK 117 K C 176.280 117.157 30.697 -REMARK 148 K N 130.480 80.330 30.697 -REMARK 148 K HN 7.970 80.330 30.697 -REMARK 148 K CA 57.690 80.330 30.697 -REMARK 148 K HA 4.160 80.330 30.697 -REMARK 148 K CB 33.950 80.330 30.697 -REMARK 148 K CG 25.060 80.330 30.697 -REMARK 148 K C 177.180 80.330 30.697 - -DATA SEQUENCE MQAKPQIPKD KSKVAGYIEI PDADIKEPVY PGPATPEQLN RGVSFAEENE -DATA SEQUENCE SLDDQNISIA GHTFIDRPNY QFTNLKAAKK GSMVYFKVGN ETRKYKMTSI -DATA SEQUENCE RDVKPTDVGV LDEQKGKDKQ LTLITCDDYN EKTGVWEKRK IFVATEVK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 Q CA 55.990 - 2 Q HA 4.360 - 2 Q CB 29.760 - 2 Q CG 34.110 - 2 Q C 175.240 - 3 A N 126.940 - 3 A HN 8.420 - 3 A CA 52.420 - 3 A HA 4.310 - 3 A CB 19.540 - 3 A C 177.330 - 6 Q N 118.850 - 6 Q HN 8.210 - 6 Q CA 54.400 - 6 Q HA 4.540 - 6 Q CB 31.860 - 6 Q CG 33.620 - 6 Q C 175.530 - 7 I N 124.910 - 7 I HN 8.470 - 7 I CA 60.270 - 7 I HA 4.270 - 7 I CB 39.150 - 8 P CA 65.200 - 8 P HA 4.420 - 8 P CB 32.490 - 8 P CG 28.010 - 8 P C 176.970 - 9 K N 119.320 - 9 K HN 8.150 - 9 K CA 56.580 - 9 K HA 4.280 - 9 K CB 32.530 - 9 K CG 25.200 - 9 K C 177.250 - 10 D N 119.190 - 10 D HN 7.350 - 10 D CA 53.560 - 10 D HA 4.590 - 10 D CB 41.490 - 10 D C 176.650 - 11 K N 124.370 - 11 K HN 8.390 - 11 K CA 58.590 - 11 K HA 3.910 - 11 K CB 31.860 - 11 K CG 25.830 - 11 K C 175.770 - 12 S N 111.490 - 12 S HN 8.620 - 12 S CA 58.640 - 12 S HA 4.310 - 12 S CB 64.940 - 12 S C 174.080 - 13 K N 124.560 - 13 K HN 7.600 - 13 K CA 55.120 - 13 K HA 4.510 - 13 K CB 33.820 - 13 K CG 25.150 - 13 K C 174.050 - 14 V N 120.190 - 14 V HN 7.760 - 14 V CA 64.460 - 14 V HA 2.930 - 14 V CB 32.810 - 14 V C 176.720 - 15 A N 128.730 - 15 A HN 9.310 - 15 A CA 52.590 - 15 A HA 4.410 - 15 A CB 22.020 - 15 A C 176.960 - 16 G N 104.640 - 16 G HN 7.380 - 16 G CA 45.570 - 16 G HA2 4.030 - 16 G HA3 4.140 - 16 G C 170.170 - 17 Y N 117.850 - 17 Y HN 8.910 - 17 Y CA 57.900 - 17 Y HA 5.250 - 17 Y CB 43.250 - 17 Y C 174.370 - 18 I N 123.080 - 18 I HN 9.400 - 18 I CA 57.470 - 18 I HA 5.580 - 18 I CB 42.990 - 18 I C 172.860 - 19 E N 126.410 - 19 E HN 9.250 - 19 E CA 54.780 - 19 E HA 5.430 - 19 E CB 33.990 - 19 E CG 36.470 - 19 E C 175.910 - 20 I N 122.010 - 20 I HN 8.790 - 20 I CA 58.750 - 20 I HA 4.960 - 20 I CB 39.730 - 21 P CA 66.400 - 21 P HA 4.550 - 21 P CB 32.150 - 21 P CG 27.520 - 21 P C 180.260 - 22 D N 118.250 - 22 D HN 9.740 - 22 D CA 57.140 - 22 D HA 4.420 - 22 D CB 40.210 - 22 D C 175.920 - 23 A N 117.710 - 23 A HN 7.450 - 23 A CA 50.200 - 23 A HA 4.480 - 23 A CB 21.780 - 23 A C 175.850 - 24 D N 119.370 - 24 D HN 8.050 - 24 D CA 55.790 - 24 D HA 4.290 - 24 D CB 39.950 - 24 D C 174.610 - 25 I N 116.450 - 25 I HN 7.020 - 25 I CA 61.010 - 25 I HA 4.400 - 25 I CB 40.640 - 25 I C 176.540 - 26 K N 133.650 - 26 K HN 9.300 - 26 K CA 57.310 - 26 K HA 5.070 - 26 K CB 33.730 - 26 K CG 25.150 - 26 K C 175.010 - 27 E N 123.980 - 27 E HN 8.880 - 27 E CA 52.840 - 27 E HA 5.220 - 27 E CB 34.520 - 27 E CG 35.390 - 28 P CA 62.020 - 28 P HA 4.310 - 28 P CB 32.820 - 28 P CG 27.100 - 28 P C 174.590 - 29 V N 120.420 - 29 V HN 8.180 - 29 V CA 60.260 - 29 V HA 4.210 - 29 V CB 33.390 - 29 V C 174.930 - 30 Y N 127.800 - 30 Y HN 9.240 - 30 Y CA 58.000 - 30 Y HA 4.670 - 30 Y CB 38.480 - 31 P CA 64.200 - 31 P HA 4.530 - 31 P CB 33.550 - 31 P CG 30.160 - 31 P C 174.470 - 32 G N 106.600 - 32 G HN 8.650 - 32 G CA 44.550 - 32 G HA2 3.480 - 32 G HA3 4.280 - 32 G C 172.720 - 33 P CA 62.010 - 33 P HA 4.090 - 33 P CB 35.510 - 33 P CG 24.360 - 33 P C 176.030 - 34 A N 122.530 - 34 A HN 7.410 - 34 A CA 51.670 - 34 A HA 4.360 - 34 A CB 18.100 - 34 A C 176.520 - 35 T N 114.930 - 35 T HN 7.770 - 35 T CA 59.670 - 35 T HA 4.470 - 35 T CB 68.640 - 36 P CA 66.750 - 36 P HA 4.190 - 36 P CB 31.370 - 36 P CG 27.870 - 36 P C 178.690 - 37 E N 115.520 - 37 E HN 8.260 - 37 E CA 59.980 - 37 E HA 3.950 - 37 E CB 29.410 - 37 E CG 36.840 - 37 E C 178.900 - 38 Q N 122.480 - 38 Q HN 7.650 - 38 Q CA 58.090 - 38 Q HA 4.460 - 38 Q CB 29.200 - 38 Q CG 32.350 - 38 Q C 178.920 - 39 L N 116.960 - 39 L HN 8.390 - 39 L CA 56.410 - 39 L HA 4.790 - 39 L CB 40.990 - 39 L CG 27.240 - 39 L C 178.720 - 40 N N 116.190 - 40 N HN 7.450 - 40 N CA 55.410 - 40 N HA 4.640 - 40 N CB 38.670 - 40 N C 177.680 - 41 R N 121.480 - 41 R HN 7.710 - 41 R CA 58.250 - 41 R HA 3.990 - 41 R CB 29.620 - 41 R CG 27.060 - 41 R C 176.820 - 42 G N 105.770 - 42 G HN 7.690 - 42 G CA 46.200 - 42 G HA2 4.110 - 42 G HA3 3.850 - 42 G C 171.230 - 43 V N 117.580 - 43 V HN 8.420 - 43 V CA 63.700 - 43 V HA 3.760 - 43 V CB 29.930 - 43 V C 175.310 - 44 S N 118.060 - 44 S HN 8.090 - 44 S CA 57.840 - 44 S HA 5.530 - 44 S CB 68.730 - 44 S C 173.830 - 45 F N 120.650 - 45 F HN 7.890 - 45 F CA 59.460 - 45 F HA 4.850 - 45 F CB 38.300 - 45 F C 175.380 - 46 A N 121.110 - 46 A HN 7.790 - 46 A CA 55.490 - 46 A HA 4.000 - 46 A CB 19.180 - 46 A C 179.960 - 47 E N 115.780 - 47 E HN 8.960 - 47 E CA 54.730 - 47 E HA 4.710 - 47 E CB 33.700 - 47 E CG 37.720 - 47 E C 176.610 - 48 E N 122.720 - 48 E HN 9.160 - 48 E CA 58.760 - 48 E HA 3.650 - 48 E CB 30.180 - 48 E CG 36.050 - 48 E C 176.260 - 49 N N 114.810 - 49 N HN 8.220 - 49 N CA 52.720 - 49 N HA 4.780 - 49 N CB 37.280 - 49 N C 174.530 - 50 E N 120.650 - 50 E HN 6.630 - 50 E CA 55.740 - 50 E HA 4.250 - 50 E CB 29.700 - 50 E CG 36.280 - 50 E C 173.650 - 51 S N 120.390 - 51 S HN 9.510 - 51 S CA 56.080 - 51 S HA 4.720 - 51 S CB 65.800 - 51 S C 174.920 - 52 L N 123.660 - 52 L HN 8.720 - 52 L CA 56.290 - 52 L HA 4.280 - 52 L CB 40.300 - 52 L CG 27.100 - 52 L C 177.180 - 53 D N 119.080 - 53 D HN 8.190 - 53 D CA 54.350 - 53 D HA 4.840 - 53 D CB 41.910 - 53 D C 176.010 - 54 D N 122.800 - 54 D HN 7.280 - 54 D CA 55.490 - 54 D HA 4.390 - 54 D CB 40.740 - 54 D C 176.670 - 55 Q N 119.580 - 55 Q HN 8.170 - 55 Q CA 55.630 - 55 Q HA 3.980 - 55 Q CB 31.300 - 55 Q CG 34.180 - 55 Q C 175.280 - 56 N N 115.350 - 56 N HN 9.160 - 56 N CA 51.220 - 56 N HA 5.060 - 56 N CB 38.390 - 56 N C 175.060 - 57 I N 132.680 - 57 I HN 8.080 - 57 I CA 61.270 - 57 I HA 4.290 - 57 I CB 39.020 - 57 I C 174.360 - 58 S N 123.560 - 58 S HN 8.370 - 58 S CA 57.380 - 58 S HA 5.810 - 58 S CB 64.430 - 58 S C 174.820 - 59 I N 127.590 - 59 I HN 9.190 - 59 I CA 61.770 - 59 I HA 4.240 - 59 I CB 41.980 - 59 I C 172.420 - 60 A N 130.790 - 60 A HN 9.370 - 60 A CA 49.840 - 60 A HA 5.680 - 60 A CB 23.500 - 60 A C 174.470 - 61 G N 102.550 - 61 G HN 8.090 - 61 G CA 44.340 - 61 G HA2 2.550 - 61 G HA3 3.940 - 61 G C 171.770 - 62 H N 117.600 - 62 H HN 9.090 - 62 H CA 56.660 - 62 H HA 4.470 - 62 H CB 31.970 - 62 H C 175.030 - 63 T N 111.440 - 63 T HN 7.840 - 63 T CA 59.090 - 63 T HA 4.890 - 63 T CB 70.660 - 63 T C 172.790 - 64 F N 126.500 - 64 F HN 8.660 - 64 F CA 55.610 - 64 F HA 5.110 - 64 F CB 42.850 - 64 F C 175.960 - 65 I N 122.190 - 65 I HN 8.550 - 65 I CA 63.370 - 65 I HA 3.930 - 65 I CB 38.700 - 65 I C 176.130 - 66 D N 117.260 - 66 D HN 8.290 - 66 D CA 54.150 - 66 D HA 4.590 - 66 D CB 40.540 - 66 D C 175.730 - 67 R N 119.640 - 67 R HN 7.610 - 67 R CA 53.650 - 67 R HA 4.830 - 67 R CB 32.270 - 67 R CG 25.900 - 67 R C 172.710 - 68 P CA 64.570 - 68 P HA 4.310 - 68 P CB 32.490 - 68 P CG 27.310 - 68 P C 176.880 - 69 N N 113.720 - 69 N HN 8.390 - 69 N CA 53.230 - 69 N HA 4.860 - 69 N CB 38.810 - 69 N C 174.510 - 70 Y N 121.060 - 70 Y HN 7.800 - 70 Y CA 57.670 - 70 Y HA 4.660 - 70 Y CB 40.760 - 70 Y C 175.380 - 71 Q N 127.530 - 71 Q HN 9.200 - 71 Q CA 59.260 - 71 Q HA 3.000 - 71 Q CB 26.680 - 71 Q CG 33.840 - 71 Q C 175.450 - 72 F N 121.090 - 72 F HN 8.130 - 72 F CA 52.720 - 72 F HA 5.060 - 72 F CB 38.160 - 72 F C 176.550 - 73 T N 122.310 - 73 T HN 8.820 - 73 T CA 68.020 - 73 T HA 4.170 - 73 T CB 69.570 - 73 T C 175.710 - 74 N N 117.220 - 74 N HN 9.700 - 74 N CA 52.720 - 74 N HA 5.030 - 74 N CB 39.680 - 74 N C 176.690 - 75 L N 122.310 - 75 L HN 7.510 - 75 L CA 57.580 - 75 L HA 3.440 - 75 L CB 40.970 - 75 L CG 25.840 - 75 L C 176.090 - 76 K N 112.620 - 76 K HN 7.430 - 76 K CA 57.770 - 76 K HA 4.250 - 76 K CB 31.550 - 76 K CG 23.600 - 76 K C 175.780 - 77 A N 123.660 - 77 A HN 7.790 - 77 A CA 53.230 - 77 A HA 4.210 - 77 A CB 19.370 - 77 A C 178.480 - 78 A N 120.570 - 78 A HN 7.990 - 78 A CA 52.050 - 78 A HA 4.070 - 78 A CB 19.120 - 78 A C 174.780 - 79 K N 118.110 - 79 K HN 8.300 - 79 K CA 54.310 - 79 K HA 4.550 - 79 K CB 35.550 - 79 K CG 24.080 - 79 K C 176.560 - 80 K N 120.900 - 80 K HN 8.460 - 80 K CA 59.700 - 80 K HA 3.600 - 80 K CB 31.520 - 80 K CG 25.690 - 80 K C 177.710 - 81 G N 115.070 - 81 G HN 9.150 - 81 G CA 45.270 - 81 G HA2 3.420 - 81 G HA3 4.540 - 81 G C 174.530 - 82 S N 119.060 - 82 S HN 8.520 - 82 S CA 62.020 - 82 S HA 4.260 - 82 S CB 63.700 - 82 S C 173.990 - 83 M N 122.120 - 83 M HN 8.410 - 83 M CA 54.150 - 83 M HA 5.080 - 83 M CB 32.270 - 83 M CG 32.300 - 83 M C 176.200 - 84 V N 121.380 - 84 V HN 8.740 - 84 V CA 60.850 - 84 V HA 4.410 - 84 V CB 35.210 - 84 V C 173.730 - 85 Y N 123.830 - 85 Y HN 9.200 - 85 Y CA 56.160 - 85 Y HA 5.610 - 85 Y CB 40.740 - 85 Y C 174.790 - 86 F N 125.620 - 86 F HN 9.600 - 86 F CA 53.980 - 86 F HA 5.960 - 86 F CB 43.000 - 86 F C 173.530 - 87 K N 130.340 - 87 K HN 9.370 - 87 K CA 55.490 - 87 K HA 5.150 - 87 K CB 34.370 - 87 K CG 25.130 - 87 K C 175.040 - 88 V N 121.810 - 88 V HN 8.050 - 88 V CA 59.850 - 88 V HA 4.340 - 88 V CB 33.870 - 88 V C 175.770 - 89 G N 116.080 - 89 G HN 8.990 - 89 G CA 47.280 - 89 G HA2 3.690 - 89 G HA3 3.870 - 89 G C 175.140 - 90 N N 124.890 - 90 N HN 8.900 - 90 N CA 53.560 - 90 N HA 4.790 - 90 N CB 38.730 - 90 N C 174.960 - 91 E N 121.440 - 91 E HN 8.380 - 91 E CA 55.990 - 91 E HA 4.600 - 91 E CB 32.440 - 91 E CG 36.560 - 91 E C 175.740 - 92 T N 120.570 - 92 T HN 8.640 - 92 T CA 62.860 - 92 T HA 4.660 - 92 T CB 69.900 - 92 T C 174.150 - 93 R N 129.180 - 93 R HN 9.330 - 93 R CA 56.330 - 93 R HA 4.530 - 93 R CB 32.610 - 93 R CG 28.010 - 93 R C 174.530 - 94 K N 122.340 - 94 K HN 8.350 - 94 K CA 55.660 - 94 K HA 5.110 - 94 K CB 35.460 - 94 K CG 25.200 - 94 K C 174.680 - 95 Y N 119.800 - 95 Y HN 8.990 - 95 Y CA 55.340 - 95 Y HA 5.070 - 95 Y CB 43.590 - 95 Y C 173.340 - 96 K N 120.010 - 96 K HN 9.010 - 96 K CA 54.730 - 96 K HA 5.110 - 96 K CB 36.480 - 96 K CG 24.850 - 96 K C 176.800 - 97 M N 125.780 - 97 M HN 9.190 - 97 M CA 57.330 - 97 M HA 4.510 - 97 M CB 32.110 - 97 M CG 32.900 - 97 M C 176.090 - 98 T N 112.650 - 98 T HN 7.410 - 98 T CA 62.920 - 98 T HA 5.580 - 98 T CB 71.000 - 98 T C 173.850 - 99 S N 112.650 - 99 S HN 7.410 - 99 S CA 57.840 - 99 S HA 5.580 - 99 S CB 68.220 - 100 I HN 7.040 - 100 I CA 60.960 - 100 I CB 34.650 - 100 I C 175.820 - 101 R N 126.020 - 101 R HN 9.100 - 101 R CA 54.900 - 101 R HA 4.570 - 101 R CB 32.610 - 101 R C 173.570 - 102 D N 123.900 - 102 D HN 7.900 - 102 D CA 55.350 - 102 D HA 4.430 - 102 D CB 42.020 - 102 D C 175.910 - 103 V N 114.930 - 103 V HN 7.780 - 103 V CA 60.180 - 103 V HA 4.470 - 103 V CB 34.620 - 118 D N 119.750 - 118 D HN 8.090 - 118 D CA 55.070 - 118 D HA 4.540 - 118 D CB 41.660 - 118 D C 176.570 - 119 K N 122.110 - 119 K HN 8.840 - 119 K CA 58.420 - 119 K HA 4.600 - 119 K CB 32.780 - 119 K CG 26.820 - 119 K C 175.840 - 120 Q N 116.620 - 120 Q HN 9.500 - 120 Q CA 53.920 - 120 Q HA 5.650 - 120 Q CB 34.040 - 120 Q CG 33.340 - 120 Q C 174.440 - 121 L N 122.110 - 121 L HN 8.910 - 121 L CA 53.060 - 121 L HA 5.210 - 121 L CB 45.120 - 121 L CG 25.850 - 121 L C 176.490 - 122 T N 120.800 - 122 T HN 8.950 - 122 T CA 62.610 - 122 T HA 4.500 - 122 T CB 69.400 - 122 T C 173.350 - 123 L N 128.030 - 123 L HN 9.280 - 123 L CA 53.140 - 123 L HA 5.200 - 123 L CB 41.470 - 123 L CG 27.260 - 123 L C 175.880 - 124 I N 123.490 - 124 I HN 9.310 - 124 I CA 59.950 - 124 I HA 5.120 - 124 I CB 41.660 - 124 I C 177.140 - 125 T N 118.760 - 125 T HN 9.320 - 125 T CA 60.290 - 125 T HA 5.110 - 125 T CB 69.060 - 125 T C 174.550 - 126 C N 120.130 - 126 C HN 7.960 - 126 C CA 58.250 - 126 C HA 4.870 - 126 C CB 29.760 - 126 C C 172.560 - 127 D N 121.720 - 127 D HN 8.690 - 127 D CA 53.310 - 127 D HA 5.100 - 127 D CB 44.760 - 127 D C 174.530 - 128 D N 121.290 - 128 D HN 9.270 - 128 D CA 55.570 - 128 D HA 4.420 - 128 D CB 39.150 - 128 D C 174.820 - 129 Y N 124.520 - 129 Y HN 8.700 - 129 Y CA 60.010 - 129 Y HA 3.880 - 129 Y CB 37.740 - 129 Y C 175.320 - 130 N N 128.620 - 130 N HN 8.030 - 130 N CA 51.720 - 130 N HA 4.580 - 130 N CB 39.000 - 130 N C 174.820 - 131 E N 123.780 - 131 E HN 8.760 - 131 E CA 58.420 - 131 E HA 3.780 - 131 E CB 29.340 - 131 E CG 36.210 - 131 E C 177.710 - 132 K N 118.380 - 132 K HN 8.120 - 132 K CA 58.510 - 132 K HA 4.120 - 132 K CB 32.190 - 132 K CG 24.990 - 132 K C 178.440 - 133 T N 106.520 - 133 T HN 7.070 - 133 T CA 61.440 - 133 T HA 4.230 - 133 T CB 69.730 - 133 T C 176.430 - 134 G N 112.130 - 134 G HN 8.270 - 134 G CA 46.130 - 134 G HA2 3.500 - 134 G HA3 3.850 - 134 G C 173.740 - 135 V N 115.660 - 135 V HN 6.670 - 135 V CA 60.100 - 135 V HA 4.290 - 135 V CB 35.380 - 135 V C 174.850 - 136 W N 124.970 - 136 W HN 8.320 - 136 W CA 60.010 - 136 W HA 4.440 - 136 W CB 28.450 - 136 W C 175.910 - 137 E N 124.960 - 137 E HN 8.320 - 137 E CA 57.000 - 137 E HA 4.430 - 137 E CB 28.250 - 137 E CG 40.200 - 137 E C 175.840 - 138 K N 123.640 - 138 K HN 8.580 - 138 K CA 59.760 - 138 K HA 4.090 - 138 K CB 29.760 - 138 K C 177.520 - 139 R N 119.830 - 139 R HN 8.210 - 139 R CA 55.660 - 139 R HA 4.780 - 139 R CB 33.950 - 139 R C 175.220 - 140 K N 124.420 - 140 K HN 8.320 - 140 K CA 54.820 - 140 K HA 5.620 - 140 K CB 36.300 - 140 K CG 26.680 - 140 K C 174.760 - 141 I N 118.590 - 141 I HN 8.910 - 141 I CA 59.090 - 141 I HA 5.400 - 141 I CB 40.360 - 141 I C 173.910 - 142 F N 125.140 - 142 F HN 9.340 - 142 F CA 56.140 - 142 F HA 4.900 - 142 F CB 39.730 - 142 F C 174.680 - 143 V N 123.640 - 143 V HN 9.020 - 143 V CA 61.710 - 143 V HA 4.790 - 143 V CB 33.030 - 143 V C 174.780 - 144 A N 131.790 - 144 A HN 9.150 - 144 A CA 50.200 - 144 A HA 5.300 - 144 A CB 22.300 - 144 A C 175.610 - 145 T N 117.930 - 145 T HN 8.610 - 145 T CA 62.190 - 145 T HA 5.010 - 145 T CB 70.710 - 145 T C 174.760 - 146 E N 127.550 - 146 E HN 9.040 - 146 E CA 57.830 - 146 E HA 4.090 - 146 E CB 30.350 - 146 E C 175.630 - 147 V N 124.990 - 147 V HN 8.150 - 147 V CA 61.520 - 147 V HA 4.210 - 147 V CB 33.530 - 147 V C 174.650 - -S2 -2 0.18807674751 Q -3 0.254089167359 A -6 0.639672585385 Q -7 0.607746829121 I -8 0.619614710763 P -9 0.643690318446 K -10 0.718366727461 D -11 0.756992577473 K -12 0.785704747879 S -13 0.811624442701 K -14 0.832014377067 V -15 0.831965217072 A -16 0.855341746255 G -17 0.884974290391 Y -18 0.919355079165 I -19 0.911005500264 E -20 0.896619552995 I -21 0.886492944867 P -22 0.884730253802 D -23 0.872371209467 A -24 0.85720275257 D -25 0.852119401438 I -26 0.859126558492 K -27 0.852085517675 E -28 0.822083363621 P -29 0.798196002692 V -30 0.796431365096 Y -31 0.811659242348 P -32 0.815919880608 G -33 0.794513097901 P -34 0.781566091954 A -35 0.797503545233 T -36 0.839024327013 P -37 0.872495836274 E -38 0.870016078175 Q -39 0.850011604164 L -40 0.831213752252 N -41 0.810564245405 R -42 0.811628553411 G -43 0.811555717781 V -44 0.833368624843 S -45 0.83568577853 F -46 0.851691130888 A -47 0.84000791111 E -48 0.832445047752 E -49 0.809178463873 N -50 0.79409772989 E -51 0.772056254645 S -52 0.766370543629 L -53 0.774753268559 D -54 0.801464847319 D -55 0.806988573595 Q -56 0.825773681183 N -57 0.839028830635 I -58 0.880919817883 S -59 0.899401509144 I -60 0.911837732167 A -61 0.893509124195 G -62 0.870578439689 H -63 0.846901098572 T -64 0.82198879785 F -65 0.794472410866 I -66 0.770850224889 D -67 0.743700229537 R -68 0.69393407868 P -69 0.711923018474 N -70 0.759971584676 Y -71 0.870411622448 Q -72 0.892798769772 F -73 0.897001608351 T -74 0.875166269106 N -75 0.851305006325 L -76 0.813993150279 K -77 0.788179280413 A -78 0.794858795204 A -79 0.813953521012 K -80 0.841669372081 K -81 0.833393963392 G -82 0.833186859841 S -83 0.837698247179 M -84 0.871212749034 V -85 0.903406281562 Y -86 0.921557983125 F -87 0.898717158238 K -88 0.848304247933 V -89 0.782993078874 G -90 0.729618755375 N -91 0.718932302247 E -92 0.750324699622 T -93 0.811874847207 R -94 0.862293592739 K -95 0.880667252457 Y -96 0.877956474902 K -97 0.872529952605 M -98 0.878318866776 T -99 0.883213982786 S -100 0.876475832264 I -101 0.864472568917 R -102 0.85899387414 D -103 0.860282511022 V -118 0.84377715391 D -119 0.862713630259 K -120 0.892778802916 Q -121 0.895395463815 L -122 0.891375732659 T -123 0.888171626742 L -124 0.877186700172 I -125 0.845532458555 T -126 0.804170951164 C -127 0.785132713383 D -128 0.789698348422 D -129 0.814567169749 Y -130 0.829668905746 N -131 0.842539398797 E -132 0.821580552825 K -133 0.810260215279 T -134 0.793377326313 G -135 0.795125516342 V -136 0.782542882745 W -137 0.776971569355 E -138 0.802464354879 K -139 0.847520916048 R -140 0.893838592994 K -141 0.897877159493 I -142 0.890291939336 F -143 0.883334777354 V -144 0.880201488379 A -145 0.850434687325 T -146 0.819486598586 E -147 0.794660469588 V - -pH -6.20 diff --git a/train_model/shifts/4884.tab b/train_model/shifts/4884.tab deleted file mode 100644 index 62ebfbc..0000000 --- a/train_model/shifts/4884.tab +++ /dev/null @@ -1,416 +0,0 @@ -REMARK 10 A N 124.387 34.617 19.643 -REMARK 10 A HN 8.140 34.617 19.643 -REMARK 10 A CA 52.980 34.617 19.643 -REMARK 10 A HA 4.270 34.617 19.643 -REMARK 10 A CB 19.100 34.617 19.643 -REMARK 11 S N 113.827 33.763 19.643 -REMARK 11 S HN 8.050 33.763 19.643 -REMARK 11 S CA 57.650 33.763 19.643 -REMARK 11 S HA 4.470 33.763 19.643 -REMARK 11 S CB 63.670 33.763 19.643 -REMARK 22 A N 129.917 32.257 19.643 -REMARK 22 A HN 9.850 32.257 19.643 -REMARK 22 A CA 50.040 32.257 19.643 -REMARK 22 A HA 4.720 32.257 19.643 -REMARK 22 A CB 17.700 32.257 19.643 -REMARK 23 P CA 64.990 32.673 19.643 -REMARK 23 P HA 4.310 32.673 19.643 -REMARK 23 P CB 31.620 32.673 19.643 -REMARK 23 P CG 27.800 32.673 19.643 - -DATA SEQUENCE ISEFMANALA SATCERCKGG FAPAEKIVNS NGELYHEQCF VCAQCFQQFP -DATA SEQUENCE EGLFYEFEGR KYCEHDFQML FAPCWIL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 12 A N 126.547 - 12 A HN 8.170 - 12 A CA 52.420 - 12 A HA 4.420 - 12 A CB 19.680 - 13 T N 111.597 - 13 T HN 7.950 - 13 T CA 59.330 - 13 T HA 4.300 - 13 T CB 72.800 - 14 C N 123.507 - 14 C HN 8.030 - 14 C CA 57.100 - 14 C HA 4.320 - 14 C CB 31.400 - 15 E N 131.307 - 15 E HN 9.180 - 15 E CA 57.960 - 15 E HA 3.880 - 15 E CB 29.260 - 15 E CG 35.230 - 16 R N 119.087 - 16 R HN 8.570 - 16 R CA 58.010 - 16 R HA 4.590 - 16 R CB 31.650 - 16 R CG 27.220 - 17 C N 117.257 - 17 C HN 8.250 - 17 C CA 58.940 - 17 C HA 4.890 - 17 C CB 31.410 - 18 K N 117.887 - 18 K HN 8.000 - 18 K CA 56.930 - 18 K HA 4.140 - 18 K CB 28.550 - 18 K CG 24.610 - 19 G N 110.917 - 19 G HN 8.870 - 19 G CA 43.340 - 19 G HA3 3.790 - 19 G HA2 4.300 - 20 G N 105.707 - 20 G HN 8.140 - 20 G CA 43.390 - 20 G HA3 3.670 - 20 G HA2 4.190 - 21 F N 118.887 - 21 F HN 8.580 - 21 F CA 56.640 - 21 F HA 5.050 - 21 F CB 41.250 - 24 A N 119.717 - 24 A HN 8.420 - 24 A CA 52.440 - 24 A HA 4.250 - 24 A CB 18.340 - 25 E N 121.337 - 25 E HN 7.670 - 25 E CA 56.530 - 25 E HA 4.270 - 25 E CB 31.440 - 25 E CG 36.500 - 26 K N 126.177 - 26 K HN 8.670 - 26 K CA 56.510 - 26 K HA 4.200 - 26 K CB 32.400 - 26 K CG 24.900 - 27 I N 125.167 - 27 I HN 8.040 - 27 I CA 60.330 - 27 I HA 4.060 - 27 I CB 40.230 - 28 V N 129.007 - 28 V HN 8.840 - 28 V CA 62.080 - 28 V HA 3.860 - 28 V CB 32.880 - 29 N N 125.977 - 29 N HN 8.400 - 29 N CA 51.080 - 29 N HA 5.210 - 29 N CB 39.670 - 30 S N 120.727 - 30 S HN 9.170 - 30 S CA 55.790 - 30 S HA 4.680 - 30 S CB 63.100 - 31 N N 126.027 - 31 N HN 9.240 - 31 N CA 54.230 - 31 N HA 4.370 - 31 N CB 37.880 - 32 G N 105.867 - 32 G HN 8.360 - 32 G CA 45.210 - 32 G HA3 3.560 - 32 G HA2 4.270 - 33 E N 121.607 - 33 E HN 7.710 - 33 E CA 54.890 - 33 E HA 4.270 - 33 E CB 31.960 - 33 E CG 35.870 - 34 L N 122.767 - 34 L HN 8.350 - 34 L CA 52.980 - 34 L HA 5.200 - 34 L CB 42.770 - 34 L CG 27.030 - 35 Y N 116.597 - 35 Y HN 8.940 - 35 Y CA 56.090 - 35 Y HA 6.090 - 35 Y CB 43.920 - 36 H N 120.207 - 36 H HN 8.410 - 36 H CA 59.000 - 36 H HA 4.940 - 36 H CB 30.650 - 37 E N 126.057 - 37 E HN 9.910 - 37 E CA 61.230 - 37 E HA 3.940 - 37 E CB 30.120 - 37 E CG 37.440 - 38 Q N 113.737 - 38 Q HN 9.100 - 38 Q CA 57.120 - 38 Q HA 4.200 - 38 Q CB 27.340 - 38 Q CG 33.690 - 39 C N 117.477 - 39 C HN 7.610 - 39 C CA 60.340 - 39 C HA 4.420 - 39 C CB 32.070 - 40 F N 126.007 - 40 F HN 7.370 - 40 F CA 56.350 - 40 F HA 4.400 - 40 F CB 37.510 - 41 V N 111.387 - 41 V HN 6.730 - 41 V CA 57.020 - 41 V HA 3.620 - 41 V CB 36.440 - 42 C N 122.657 - 42 C HN 7.330 - 42 C CA 58.990 - 42 C HA 4.100 - 42 C CB 31.280 - 43 A N 130.837 - 43 A HN 8.620 - 43 A CA 53.820 - 43 A HA 3.930 - 43 A CB 18.520 - 44 Q N 119.897 - 44 Q HN 9.220 - 44 Q CA 56.430 - 44 Q HA 4.530 - 44 Q CB 29.490 - 44 Q CG 32.640 - 45 C N 116.557 - 45 C HN 8.000 - 45 C CA 58.390 - 45 C HA 4.750 - 45 C CB 30.800 - 46 F N 118.337 - 46 F HN 7.630 - 46 F CA 58.640 - 46 F HA 4.240 - 46 F CB 35.590 - 47 Q N 116.987 - 47 Q HN 7.900 - 47 Q CA 54.000 - 47 Q HA 4.600 - 47 Q CB 30.570 - 47 Q CG 34.330 - 48 Q N 120.007 - 48 Q HN 8.460 - 48 Q CA 55.960 - 48 Q HA 3.920 - 48 Q CB 29.370 - 48 Q CG 34.370 - 49 F N 122.907 - 49 F HN 7.990 - 49 F CA 56.120 - 49 F HA 4.580 - 49 F CB 37.850 - 50 P CA 63.940 - 50 P HA 4.490 - 50 P CB 31.250 - 50 P CG 27.860 - 51 E N 121.737 - 51 E HN 9.270 - 51 E CA 57.200 - 51 E HA 4.020 - 51 E CB 27.900 - 51 E CG 36.350 - 52 G N 106.497 - 52 G HN 8.240 - 52 G CA 45.990 - 52 G HA3 3.900 - 52 G HA2 4.210 - 53 L N 122.487 - 53 L HN 7.570 - 53 L CA 54.800 - 53 L HA 4.070 - 53 L CB 41.920 - 53 L CG 26.750 - 54 F N 119.927 - 54 F HN 6.790 - 54 F CA 53.910 - 54 F HA 4.780 - 54 F CB 41.260 - 55 Y N 120.147 - 55 Y HN 9.280 - 55 Y CA 56.680 - 55 Y HA 4.180 - 55 Y CB 40.870 - 56 E N 124.317 - 56 E HN 8.790 - 56 E CA 55.200 - 56 E HA 5.560 - 56 E CB 32.500 - 56 E CG 37.390 - 57 F N 124.867 - 57 F HN 9.330 - 57 F CA 58.780 - 57 F HA 4.780 - 57 F CB 42.530 - 58 E N 128.997 - 58 E HN 9.220 - 58 E CA 56.960 - 58 E HA 3.600 - 58 E CB 27.430 - 58 E CG 36.300 - 59 G N 103.807 - 59 G HN 8.670 - 59 G CA 45.530 - 59 G HA3 3.670 - 59 G HA2 4.140 - 60 R N 121.567 - 60 R HN 7.970 - 60 R CA 54.390 - 60 R HA 4.690 - 60 R CB 33.310 - 60 R CG 27.730 - 61 K N 120.297 - 61 K HN 8.110 - 61 K CA 55.730 - 61 K HA 4.770 - 61 K CB 35.330 - 61 K CG 25.770 - 62 Y N 119.647 - 62 Y HN 9.230 - 62 Y CA 57.000 - 62 Y HA 6.240 - 62 Y CB 44.030 - 63 C N 122.207 - 63 C HN 9.830 - 63 C CA 57.270 - 63 C HA 5.200 - 63 C CB 30.760 - 64 E N 122.637 - 64 E HN 9.710 - 64 E CA 60.680 - 64 E HA 3.650 - 64 E CB 30.540 - 64 E CG 36.350 - 65 H N 116.617 - 65 H HN 8.790 - 65 H CA 59.330 - 65 H HA 4.290 - 65 H CB 29.100 - 66 D N 120.187 - 66 D HN 8.830 - 66 D CA 58.020 - 66 D HA 4.510 - 66 D CB 41.040 - 67 F N 122.577 - 67 F HN 9.290 - 67 F CA 61.140 - 67 F HA 3.810 - 67 F CB 39.850 - 68 Q N 115.977 - 68 Q HN 8.100 - 68 Q CA 58.220 - 68 Q HA 3.690 - 68 Q CB 27.720 - 68 Q CG 33.920 - 69 M N 116.017 - 69 M HN 7.300 - 69 M CA 56.630 - 69 M HA 4.050 - 69 M CB 32.700 - 69 M CG 31.480 - 70 L N 118.387 - 70 L HN 7.320 - 70 L CA 56.230 - 70 L HA 3.650 - 70 L CB 41.380 - 71 F N 115.927 - 71 F HN 7.120 - 71 F CA 56.640 - 71 F HA 4.320 - 71 F CB 39.440 - 72 A N 124.507 - 72 A HN 7.360 - 72 A CA 50.880 - 72 A HA 4.350 - 72 A CB 18.480 - 73 P CA 62.950 - 73 P HA 4.220 - 73 P CB 31.800 - 73 P CG 27.070 - 74 C N 119.317 - 74 C HN 8.030 - 74 C CA 57.800 - 74 C HA 4.410 - 74 C CB 27.990 - -S2 -12 0.724506955615 A -13 0.763397535638 T -14 0.814782392074 C -15 0.845700375188 E -16 0.823137105173 R -17 0.811266401636 C -18 0.80735966032 K -19 0.817413289108 G -20 0.809331196708 G -21 0.787581607661 F -24 0.639698024851 A -25 0.624758319627 E -26 0.641272410292 K -27 0.706606424666 I -28 0.77549088339 V -29 0.831060756981 N -30 0.843948004522 S -31 0.814099700504 N -32 0.800193403349 G -33 0.824355947943 E -34 0.8804599459 L -35 0.924570834331 Y -36 0.919238807569 H -37 0.90497654621 E -38 0.86669764376 Q -39 0.869385706934 C -40 0.874936110847 F -41 0.901471945164 V -42 0.840095440371 C -43 0.774999276356 A -44 0.732178579594 Q -45 0.758882713609 C -46 0.797061211602 F -47 0.796911793663 Q -48 0.692653905273 Q -49 0.647441768745 F -50 0.630912595927 P -51 0.6771188098 E -52 0.718031596387 G -53 0.765439542889 L -54 0.838730432543 F -55 0.867846077685 Y -56 0.887524209723 E -57 0.859975048887 F -58 0.846850353563 E -59 0.818716345119 G -60 0.843892990999 R -61 0.868609756231 K -62 0.914457646233 Y -63 0.918349652467 C -64 0.921558103139 E -65 0.914771825661 H -66 0.913465778191 D -67 0.901441561314 F -68 0.886914484399 Q -69 0.862927707213 M -70 0.830074009567 L -71 0.759616398322 F -72 0.621383670625 A -73 0.523987279967 P -74 0.466677226328 C - -pH -7.50 diff --git a/train_model/shifts/4885.tab b/train_model/shifts/4885.tab deleted file mode 100644 index b970ede..0000000 --- a/train_model/shifts/4885.tab +++ /dev/null @@ -1,721 +0,0 @@ -REMARK 60 A N 123.310 53.010 32.952 -REMARK 60 A HN 7.770 53.010 32.952 -REMARK 60 A CA 54.685 53.010 32.952 -REMARK 60 A CB 18.085 53.010 32.952 -REMARK 60 A C 180.250 53.010 32.952 -REMARK 61 Y N 118.990 54.680 32.952 -REMARK 61 Y HN 8.010 54.680 32.952 -REMARK 61 Y CA 61.515 54.680 32.952 -REMARK 61 Y CB 38.445 54.680 32.952 -REMARK 63 S N 115.850 55.103 32.952 -REMARK 63 S HN 7.700 55.103 32.952 -REMARK 63 S CA 61.685 55.103 32.952 -REMARK 63 S CB 63.375 55.103 32.952 -REMARK 63 S C 177.090 55.103 32.952 -REMARK 64 K N 119.710 56.973 32.952 -REMARK 64 K HN 7.400 56.973 32.952 -REMARK 64 K CA 58.015 56.973 32.952 -REMARK 64 K CB 32.505 56.973 32.952 -REMARK 64 K C 177.860 56.973 32.952 -REMARK 65 A N 119.110 58.123 32.952 -REMARK 65 A HN 8.480 58.123 32.952 -REMARK 65 A CA 53.445 58.123 32.952 -REMARK 65 A CB 19.345 58.123 32.952 -REMARK 65 A C 175.680 58.123 32.952 -REMARK 66 H N 112.030 54.643 32.952 -REMARK 66 H HN 7.540 54.643 32.952 -REMARK 66 H CA 55.415 54.643 32.952 -REMARK 66 H CB 31.515 54.643 32.952 -REMARK 66 H C 175.690 54.643 32.952 -REMARK 67 G N 109.290 54.583 32.952 -REMARK 67 G HN 7.410 54.583 32.952 -REMARK 67 G CA 46.955 54.583 32.952 -REMARK 67 G C 173.810 54.583 32.952 -REMARK 68 V N 118.650 53.133 32.952 -REMARK 68 V HN 7.130 53.133 32.952 -REMARK 68 V CA 60.145 53.133 32.952 -REMARK 68 V CB 34.835 53.133 32.952 -REMARK 68 V C 172.750 53.133 32.952 -REMARK 76 V N 112.610 60.247 32.952 -REMARK 76 V HN 7.280 60.247 32.952 -REMARK 76 V CA 62.095 60.247 32.952 -REMARK 76 V CB 32.535 60.247 32.952 -REMARK 76 V C 175.480 60.247 32.952 -REMARK 77 R N 120.170 64.727 32.952 -REMARK 77 R HN 7.220 64.727 32.952 -REMARK 77 R CA 56.525 64.727 32.952 -REMARK 77 R CB 31.975 64.727 32.952 -REMARK 78 T CA 61.235 61.750 32.952 -REMARK 78 T CB 70.955 61.750 32.952 -REMARK 78 T C 173.320 61.750 32.952 -REMARK 81 T N 117.510 53.783 32.952 -REMARK 81 T HN 9.270 53.783 32.952 -REMARK 81 T CA 60.525 53.783 32.952 -REMARK 81 T CB 69.955 53.783 32.952 -REMARK 81 T C 176.510 53.783 32.952 -REMARK 82 G N 110.600 54.390 32.952 -REMARK 82 G HN 8.410 54.390 32.952 -REMARK 82 G CA 45.035 54.390 32.952 -REMARK 82 G C 174.060 54.390 32.952 -REMARK 100 S N 115.700 54.820 32.952 -REMARK 100 S HN 7.980 54.820 32.952 -REMARK 100 S CA 59.005 54.820 32.952 -REMARK 100 S CB 63.235 54.820 32.952 -REMARK 100 S C 175.320 54.820 32.952 -REMARK 101 G N 111.150 57.473 32.952 -REMARK 101 G HN 8.260 57.473 32.952 -REMARK 101 G CA 46.275 57.473 32.952 -REMARK 101 G C 174.750 57.473 32.952 - -DATA SEQUENCE SPVFTDNSSP PAVPQSFQVA HLHAPTGSGK STKVPAAYAA QGYKVLVLNP -DATA SEQUENCE SVAATLGFGA YMSKAHGVDP NIRTGVRTIT TGSPITYSTY GKFLADGGCS -DATA SEQUENCE GGAYDIIICD ECHSTDATSI LGIGTVLDQA ETAGARLVVL ATAT - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 P CA 63.055 - 2 P CB 31.965 - 2 P C 176.340 - 3 V N 119.900 - 3 V HN 7.970 - 3 V CA 62.355 - 3 V CB 32.895 - 3 V C 175.650 - 4 F N 124.550 - 4 F HN 8.340 - 4 F CA 57.285 - 4 F CB 39.725 - 11 P CA 63.065 - 11 P CB 31.115 - 11 P C 176.710 - 12 A N 125.770 - 12 A HN 8.290 - 12 A CA 51.615 - 12 A CB 18.815 - 12 A C 177.090 - 13 V N 122.310 - 13 V HN 8.320 - 13 V CA 61.015 - 13 V CB 31.565 - 15 Q N 124.550 - 15 Q HN 8.340 - 15 Q CA 57.285 - 15 Q CB 28.865 - 15 Q C 178.910 - 16 S N 112.030 - 16 S HN 7.540 - 16 S CA 56.515 - 16 S CB 65.045 - 16 S C 171.810 - 17 F N 120.020 - 17 F HN 8.300 - 17 F CA 59.905 - 17 F CB 39.995 - 17 F C 175.190 - 18 Q N 125.020 - 18 Q HN 6.700 - 18 Q CA 53.845 - 18 Q CB 34.045 - 18 Q C 172.030 - 19 V N 120.170 - 19 V HN 7.840 - 19 V CA 60.865 - 19 V CB 32.995 - 19 V C 175.230 - 20 A N 130.390 - 20 A HN 9.210 - 20 A CA 49.835 - 20 A CB 22.975 - 20 A C 175.040 - 21 H N 120.280 - 21 H HN 8.590 - 21 H CA 55.595 - 21 H CB 32.375 - 21 H C 174.460 - 22 L N 125.310 - 22 L HN 8.500 - 22 L CA 53.685 - 22 L CB 45.945 - 22 L C 173.590 - 23 H N 128.180 - 23 H HN 8.710 - 23 H CA 53.995 - 23 H CB 30.435 - 23 H C 174.180 - 24 A N 127.840 - 24 A HN 8.390 - 24 A CA 49.515 - 24 A CB 20.445 - 32 T N 109.820 - 32 T HN 7.480 - 32 T CA 61.325 - 32 T C 173.120 - 33 K N 124.280 - 33 K HN 8.130 - 33 K CA 59.525 - 33 K CB 33.225 - 33 K C 178.590 - 34 V N 116.520 - 34 V HN 7.790 - 34 V CA 67.965 - 34 V CB 29.115 - 35 P CA 65.865 - 35 P CB 30.275 - 35 P C 177.490 - 36 A N 116.740 - 36 A HN 7.330 - 36 A CA 55.125 - 36 A CB 17.045 - 36 A C 179.660 - 37 A N 122.220 - 37 A HN 7.830 - 37 A CA 54.405 - 37 A CB 17.615 - 37 A C 181.310 - 38 Y N 116.850 - 38 Y HN 7.580 - 38 Y CA 59.685 - 38 Y CB 38.445 - 38 Y C 179.440 - 39 A N 123.220 - 39 A HN 8.570 - 39 A CA 54.185 - 39 A CB 17.745 - 39 A C 182.190 - 40 A N 122.320 - 40 A HN 8.050 - 40 A CA 54.305 - 40 A CB 17.795 - 40 A C 178.990 - 41 Q N 115.180 - 41 Q HN 7.320 - 41 Q CA 55.715 - 41 Q CB 30.035 - 41 Q C 175.630 - 42 G N 105.560 - 42 G HN 7.740 - 42 G CA 44.225 - 42 G C 174.060 - 43 Y N 118.380 - 43 Y HN 7.070 - 43 Y CA 57.545 - 43 Y CB 39.815 - 43 Y C 174.600 - 44 K N 121.150 - 44 K HN 9.710 - 44 K CA 55.845 - 44 K CB 33.065 - 44 K C 171.970 - 45 V N 125.780 - 45 V HN 8.970 - 45 V CA 60.695 - 45 V CB 36.155 - 45 V C 172.250 - 46 L N 129.980 - 46 L HN 8.370 - 46 L CA 52.165 - 46 L CB 43.055 - 46 L C 173.880 - 47 V N 126.850 - 47 V HN 8.870 - 47 V CA 60.695 - 47 V CB 32.485 - 47 V C 174.740 - 48 L N 127.150 - 48 L HN 8.730 - 48 L CA 52.105 - 48 L CB 44.685 - 48 L C 174.540 - 49 N N 117.810 - 49 N HN 7.630 - 49 N CA 50.825 - 49 N CB 44.145 - 50 P CA 65.055 - 50 P CB 33.225 - 50 P C 177.280 - 51 S N 110.660 - 51 S HN 8.730 - 51 S CA 56.045 - 51 S CB 64.335 - 52 V CA 66.995 - 52 V C 176.640 - 53 A N 121.180 - 53 A HN 8.200 - 53 A CA 55.125 - 53 A CB 18.145 - 53 A C 181.290 - 54 A N 120.860 - 54 A HN 7.990 - 54 A CA 54.215 - 54 A CB 17.375 - 54 A C 178.700 - 55 T N 115.780 - 55 T HN 7.490 - 55 T CA 68.025 - 55 T C 175.600 - 56 L N 117.450 - 56 L HN 8.200 - 56 L CA 57.465 - 56 L CB 41.275 - 56 L C 180.980 - 57 G N 107.840 - 57 G HN 7.890 - 57 G CA 45.795 - 57 G C 176.710 - 58 F N 122.330 - 58 F HN 8.170 - 58 F CA 59.615 - 58 F CB 37.765 - 58 F C 178.590 - 59 G N 104.440 - 59 G HN 7.460 - 59 G CA 47.255 - 59 G C 175.080 - 62 M N 117.830 - 62 M HN 8.560 - 62 M CA 57.735 - 62 M CB 30.915 - 62 M C 179.320 - 69 D N 125.490 - 69 D HN 8.260 - 69 D CA 50.165 - 69 D CB 40.845 - 70 P CA 61.935 - 70 P CB 32.665 - 70 P C 176.010 - 71 N N 123.480 - 71 N HN 9.280 - 71 N CA 53.805 - 71 N CB 39.295 - 71 N C 175.700 - 72 I N 125.550 - 72 I HN 9.400 - 72 I CA 59.495 - 72 I CB 41.075 - 72 I C 175.620 - 73 R N 112.230 - 73 R HN 7.750 - 73 R CA 55.535 - 73 R CB 31.385 - 73 R C 173.730 - 74 T N 116.510 - 74 T HN 7.790 - 74 T CA 59.815 - 74 T CB 73.565 - 75 G CA 45.755 - 79 I N 127.750 - 79 I HN 9.690 - 79 I CA 60.785 - 79 I CB 41.535 - 80 T CA 60.485 - 80 T CB 69.365 - 80 T C 174.590 - 83 S N 115.520 - 83 S HN 7.530 - 83 S CA 56.065 - 83 S CB 64.755 - 84 P CA 64.175 - 84 P CB 32.525 - 84 P C 175.890 - 85 I N 119.900 - 85 I HN 8.010 - 85 I CA 60.395 - 85 I CB 40.535 - 85 I C 174.630 - 86 T N 124.570 - 86 T HN 8.920 - 86 T CA 60.825 - 86 T CB 70.765 - 86 T C 178.110 - 87 Y N 125.780 - 87 Y HN 8.970 - 87 Y CA 57.045 - 87 Y CB 39.965 - 87 Y C 174.770 - 88 S N 115.330 - 88 S HN 8.980 - 88 S CA 54.395 - 88 S CB 65.745 - 88 S C 174.590 - 89 T N 113.040 - 89 T HN 7.560 - 89 T CA 59.825 - 89 T CB 69.765 - 89 T C 179.120 - 90 Y N 121.540 - 90 Y HN 7.530 - 90 Y CA 63.685 - 90 Y CB 37.845 - 90 Y C 178.330 - 91 G N 104.940 - 91 G HN 9.240 - 91 G CA 46.925 - 91 G C 176.310 - 92 K N 124.990 - 92 K HN 8.090 - 92 K CA 56.815 - 92 K CB 32.235 - 92 K C 176.640 - 93 F N 120.440 - 93 F HN 7.640 - 93 F CA 60.205 - 93 F CB 39.335 - 93 F C 178.250 - 94 L N 119.570 - 94 L HN 8.060 - 94 L CA 57.525 - 94 L CB 41.495 - 94 L C 180.970 - 95 A N 125.100 - 95 A HN 8.010 - 95 A CA 54.835 - 95 A CB 17.925 - 95 A C 179.230 - 96 D N 117.190 - 96 D HN 8.070 - 96 D CA 54.585 - 96 D CB 41.145 - 96 D C 176.140 - 97 G N 106.190 - 97 G HN 7.530 - 97 G CA 43.925 - 97 G C 175.130 - 98 G N 110.090 - 98 G HN 7.910 - 98 G CA 43.835 - 98 G C 175.690 - 99 C N 124.080 - 99 C HN 8.970 - 99 C CA 61.545 - 99 C CB 28.105 - 99 C C 174.770 - 102 G N 110.250 - 102 G HN 7.970 - 102 G CA 44.785 - 102 G C 172.380 - 103 A N 122.570 - 103 A HN 7.430 - 103 A CA 52.535 - 103 A CB 19.345 - 103 A C 175.980 - 104 Y N 114.670 - 104 Y HN 7.670 - 104 Y CA 56.425 - 104 Y CB 40.965 - 104 Y C 175.120 - 105 D N 119.950 - 105 D HN 8.490 - 105 D CA 56.585 - 105 D CB 44.185 - 105 D C 175.610 - 106 I N 118.990 - 106 I HN 8.010 - 106 I CA 58.645 - 106 I CB 42.195 - 106 I C 174.310 - 107 I N 125.490 - 107 I HN 8.260 - 107 I CA 60.045 - 107 I CB 41.435 - 107 I C 174.100 - 108 I N 127.830 - 108 I HN 9.610 - 108 I CA 60.055 - 108 I CB 39.025 - 108 I C 174.570 - 109 C N 127.120 - 109 C HN 9.360 - 109 C CA 58.475 - 109 C CB 27.345 - 109 C C 173.540 - 110 D N 124.540 - 110 D HN 8.680 - 110 D CA 52.965 - 110 D CB 42.715 - 110 D C 177.400 - 111 E N 120.040 - 111 E HN 8.520 - 111 E CA 56.455 - 111 E CB 26.535 - 111 E C 178.400 - 112 C N 113.750 - 112 C HN 8.610 - 112 C CA 60.415 - 112 C CB 26.665 - 112 C C 174.230 - 113 H N 121.220 - 113 H HN 8.490 - 113 H CA 55.725 - 113 H CB 29.875 - 113 H C 175.540 - 114 S N 117.560 - 114 S HN 7.710 - 114 S CA 59.785 - 114 S CB 64.305 - 114 S C 174.620 - 115 T N 112.740 - 115 T HN 8.380 - 115 T CA 60.905 - 115 T CB 68.965 - 115 T C 174.710 - 116 D N 122.220 - 116 D HN 7.830 - 116 D CA 54.275 - 116 D CB 41.775 - 116 D C 176.100 - 117 A N 125.910 - 117 A HN 8.790 - 117 A CA 55.725 - 117 A CB 18.005 - 117 A C 180.240 - 118 T N 114.040 - 118 T HN 8.200 - 118 T CA 66.535 - 118 T CB 67.795 - 118 T C 176.230 - 119 S N 121.200 - 119 S HN 7.870 - 119 S CA 61.705 - 119 S CB 62.655 - 119 S C 174.790 - 120 I N 112.890 - 120 I HN 7.450 - 120 I CA 64.775 - 120 I CB 37.805 - 120 I C 179.700 - 121 L N 121.200 - 121 L HN 7.870 - 121 L CA 56.935 - 121 L CB 41.805 - 121 L C 180.650 - 122 G N 112.400 - 122 G HN 8.930 - 122 G CA 47.025 - 122 G C 173.780 - 123 I N 123.540 - 123 I HN 8.640 - 123 I CA 66.015 - 123 I CB 38.635 - 123 I C 178.100 - 124 G N 105.250 - 124 G HN 8.100 - 124 G CA 46.655 - 124 G C 176.310 - 125 T N 118.890 - 125 T HN 8.170 - 125 T CA 67.005 - 125 T CB 68.655 - 125 T C 175.900 - 126 V N 122.690 - 126 V HN 8.110 - 126 V CA 67.725 - 126 V CB 31.905 - 126 V C 177.940 - 127 L N 116.670 - 127 L HN 8.410 - 127 L CA 57.795 - 127 L CB 40.645 - 127 L C 179.970 - 128 D N 118.510 - 128 D HN 8.050 - 128 D CA 56.495 - 128 D CB 42.365 - 128 D C 178.340 - 129 Q N 114.980 - 129 Q HN 8.010 - 129 Q CA 56.945 - 129 Q CB 31.425 - 129 Q C 178.210 - 130 A N 121.870 - 130 A HN 8.760 - 130 A CA 56.945 - 130 A CB 19.145 - 130 A C 178.120 - 131 E N 118.700 - 131 E HN 8.450 - 131 E CA 59.565 - 131 E CB 27.725 - 131 E C 181.540 - 132 T N 117.250 - 132 T HN 8.310 - 132 T CA 64.965 - 132 T CB 68.425 - 132 T C 175.380 - 133 A N 121.950 - 133 A HN 7.780 - 133 A CA 52.365 - 133 A CB 18.955 - 133 A C 177.900 - 134 G N 107.120 - 134 G HN 7.720 - 134 G CA 44.705 - 134 G C 174.840 - 135 A N 123.010 - 135 A HN 7.990 - 135 A CA 52.825 - 135 A CB 18.485 - 135 A C 176.730 - 136 R N 118.980 - 136 R HN 9.290 - 136 R CA 55.735 - 136 R CB 31.475 - 136 R C 175.270 - 137 L N 117.100 - 137 L HN 7.160 - 137 L CA 53.525 - 137 L CB 46.655 - 137 L C 174.260 - 138 V N 125.970 - 138 V HN 7.840 - 138 V CA 59.695 - 138 V CB 34.635 - 138 V C 173.840 - 139 V N 125.970 - 139 V HN 9.030 - 139 V CA 59.755 - 139 V CB 34.165 - 139 V C 174.330 - 140 L N 129.700 - 140 L HN 8.920 - 140 L CA 53.845 - 140 L CB 40.455 - 140 L C 174.960 - 141 A N 130.040 - 141 A HN 8.610 - 141 A CA 50.535 - 141 A CB 21.985 - 141 A C 175.560 - 142 T N 115.780 - 142 T HN 8.500 - 142 T CA 60.235 - 142 T CB 69.385 - 142 T C 172.070 - 143 A N 127.840 - 143 A HN 8.390 - 143 A CA 51.675 - 143 A CB 20.445 - 143 A C 177.370 - 144 T N 118.590 - 144 T HN 7.740 - 144 T CA 62.875 - 144 T CB 69.965 - -S2 -2 0.36233613391 P -3 0.361485820464 V -4 0.380383181178 F -11 0.458065406122 P -12 0.543806077975 A -13 0.671523682184 V -15 0.828794942524 Q -16 0.865322072337 S -17 0.872230319861 F -18 0.893859602121 Q -19 0.871512452427 V -20 0.876487735257 A -21 0.85016393119 H -22 0.85031053548 L -23 0.79702085878 H -24 0.754854772478 A -32 0.848151290385 T -33 0.886724994025 K -34 0.917158272203 V -35 0.916368769608 P -36 0.914036702292 A -37 0.907846866324 A -38 0.900995678602 Y -39 0.881663280746 A -40 0.829508007023 A -41 0.791892337568 Q -42 0.788352069041 G -43 0.834221629252 Y -44 0.887944284729 K -45 0.913390796316 V -46 0.911539084337 L -47 0.89899447011 V -48 0.882118483528 L -49 0.854911223308 N -50 0.841153277034 P -51 0.850428830966 S -52 0.874493719884 V -53 0.896770952712 A -54 0.898233169214 A -55 0.902601926138 T -56 0.889941954816 L -57 0.879733536306 G -58 0.873555654584 F -59 0.8826291235 G -62 0.899962942046 M -69 0.771177066227 D -70 0.788025614697 P -71 0.810551325558 N -72 0.8599878272 I -73 0.887839960057 R -74 0.902294150743 T -75 0.898948454185 G -79 0.848557971795 I -80 0.828515435833 T -83 0.72542265167 S -84 0.746824849992 P -85 0.800076944072 I -86 0.85290660365 T -87 0.873526804805 Y -88 0.893337827588 S -89 0.905220337107 T -90 0.90373703068 Y -91 0.880280946387 G -92 0.862899688684 K -93 0.864218848085 F -94 0.869920872932 L -95 0.856232317643 A -96 0.836616650963 D -97 0.827630086542 G -98 0.828588129787 G -99 0.823938235125 C -102 0.759025713248 G -103 0.787710179872 A -104 0.839506113723 Y -105 0.883485128211 D -106 0.892784942418 I -107 0.871930374158 I -108 0.849199450355 I -109 0.827082484173 C -110 0.823047799557 D -111 0.802413915703 E -112 0.767972828242 C -113 0.707030934835 H -114 0.70520617531 S -115 0.739294032353 T -116 0.826464537844 D -117 0.871152889219 A -118 0.897570504511 T -119 0.899964015093 S -120 0.899633161976 I -121 0.885224547926 L -122 0.871009152515 G -123 0.87474252998 I -124 0.886592860184 G -125 0.906027728786 T -126 0.913167115651 V -127 0.915838890915 L -128 0.912356221551 D -129 0.906943073453 Q -130 0.905314473439 A -131 0.897755356073 E -132 0.85070648858 T -133 0.765073271598 A -134 0.710751852567 G -135 0.728585689611 A -136 0.80362228718 R -137 0.885338325687 L -138 0.906612486988 V -139 0.906914116594 V -140 0.895708716064 L -141 0.878921341236 A -142 0.843076857412 T -143 0.787070721474 A -144 0.757360710378 T - -pH -7.40 diff --git a/train_model/shifts/4892.tab b/train_model/shifts/4892.tab deleted file mode 100644 index e20af85..0000000 --- a/train_model/shifts/4892.tab +++ /dev/null @@ -1,471 +0,0 @@ - -DATA SEQUENCE MACPLEKALD VMVSTFHKYS GKEGDKFKLN KSELKELLTR ELPSFLGKRT -DATA SEQUENCE DEAAFQKLMS NLDSNRDNEV DFQEYCVFLS CIAMMCNEFF EGFPDKQPRK -DATA SEQUENCE K - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 4 P HA 4.310 - 4 P CA 66.790 - 4 P CB 32.690 - 4 P CG 27.530 - 5 L HN 10.130 - 5 L N 121.020 - 5 L HA 4.140 - 5 L CA 57.090 - 5 L CB 42.320 - 5 L CG 26.130 - 6 E N 117.660 - 6 E HA 3.510 - 6 E CA 59.430 - 6 E CB 29.430 - 6 E CG 38.550 - 7 K N 118.050 - 7 K HA 4.190 - 7 K CA 58.960 - 7 K CB 32.010 - 7 K CG 25.100 - 8 A N 121.090 - 8 A HA 4.170 - 8 A CA 55.450 - 8 A CB 18.420 - 9 L N 118.980 - 9 L HA 4.240 - 9 L CA 58.490 - 9 L CB 41.620 - 9 L CG 28.230 - 10 D N 121.560 - 10 D HA 4.540 - 10 D CA 58.490 - 10 D CB 40.680 - 11 V N 122.660 - 11 V HA 3.950 - 11 V CA 66.460 - 11 V CB 31.780 - 12 M HA 4.140 - 12 M CA 60.840 - 12 M CB 32.330 - 12 M CG 32.800 - 13 V N 121.250 - 13 V HA 3.860 - 13 V CA 67.400 - 13 V CB 32.480 - 14 S N 116.640 - 14 S HA 3.980 - 14 S CA 61.780 - 14 S CB 61.780 - 15 T N 118.670 - 15 T HA 3.980 - 15 T CA 67.870 - 16 F N 122.190 - 16 F HA 3.720 - 16 F CA 62.480 - 16 F CB 39.280 - 17 H N 117.420 - 17 H HA 4.960 - 17 H CA 55.920 - 17 H CB 30.140 - 18 K N 121.640 - 18 K HA 3.720 - 18 K CA 59.200 - 18 K CB 32.240 - 18 K CG 24.600 - 19 Y N 114.530 - 19 Y HA 4.280 - 19 Y CA 59.430 - 19 Y CB 40.450 - 20 S N 120.940 - 20 S HA 4.120 - 20 S CA 58.350 - 21 G N 107.580 - 21 G HA2 3.980 - 21 G HA3 3.740 - 21 G CA 45.600 - 22 K HA 4.000 - 22 K CA 58.960 - 22 K CB 32.950 - 22 K CG 24.980 - 23 E N 116.800 - 23 E HA 4.520 - 23 E CA 55.210 - 23 E CB 32.010 - 23 E CG 35.850 - 24 G N 109.370 - 24 G HA2 3.980 - 24 G HA3 3.740 - 24 G CA 46.070 - 25 D N 125.630 - 25 D HA 4.560 - 25 D CA 54.280 - 25 D CB 42.560 - 26 K N 126.640 - 26 K HA 4.260 - 26 K CA 57.560 - 26 K CB 31.780 - 27 F N 118.360 - 27 F HA 5.030 - 27 F CA 57.320 - 27 F CB 39.040 - 28 K N 117.890 - 28 K HA 5.380 - 28 K CA 54.510 - 28 K CB 37.640 - 29 L N 120.470 - 29 L HA 4.850 - 29 L CA 53.100 - 30 N N 122.110 - 30 N HA 5.310 - 30 N CA 52.870 - 30 N CB 39.280 - 31 K N 121.880 - 31 K HA 3.810 - 31 K CA 61.540 - 31 K CB 32.480 - 31 K CG 27.650 - 32 S N 115.700 - 32 S HA 4.240 - 32 S CA 61.540 - 32 S CB 62.480 - 33 E N 124.380 - 33 E HA 4.260 - 33 E CA 58.490 - 34 L N 120.470 - 34 L CA 57.560 - 34 L CB 40.920 - 35 K N 118.980 - 35 K HA 3.720 - 35 K CA 60.840 - 35 K CB 32.240 - 36 E N 121.410 - 36 E CA 59.430 - 36 E CB 29.430 - 37 L N 122.340 - 37 L HA 3.200 - 37 L CA 59.430 - 37 L CB 42.090 - 38 L N 118.980 - 38 L HA 3.670 - 38 L CA 58.960 - 38 L CB 41.850 - 39 T N 109.760 - 39 T HA 3.860 - 39 T CA 65.760 - 39 T CB 69.510 - 40 R N 118.750 - 40 R HA 4.260 - 40 R CA 58.120 - 40 R CB 31.310 - 41 E N 113.980 - 41 E HA 4.610 - 41 E CA 55.680 - 42 L N 117.500 - 42 L HA 5.150 - 42 L CA 52.870 - 42 L CB 42.560 - 43 P HA 4.450 - 43 P CA 66.230 - 43 P CB 31.130 - 44 S N 118.120 - 44 S HA 4.490 - 44 S CA 60.840 - 44 S CB 62.710 - 45 F N 124.920 - 45 F HA 4.450 - 45 F CA 58.960 - 45 F CB 38.810 - 46 L N 116.250 - 46 L HA 4.120 - 46 L CA 56.850 - 46 L CB 41.630 - 47 G N 105.960 - 47 G HA2 4.000 - 47 G HA3 3.740 - 47 G CA 46.350 - 48 K N 119.920 - 48 K HA 4.450 - 48 K CA 56.390 - 48 K CB 32.950 - 49 R N 119.370 - 49 R HA 4.470 - 49 R CA 56.390 - 49 R CB 30.370 - 50 T N 112.890 - 50 T HA 4.170 - 50 T CB 69.740 - 50 T CA 62.950 - 51 D HA 4.820 - 51 D CA 53.120 - 51 D CB 41.620 - 52 E N 125.380 - 52 E HA 4.310 - 52 E CA 58.350 - 52 E CB 30.230 - 53 A N 124.610 - 53 A HA 4.240 - 53 A CA 55.350 - 53 A CB 18.230 - 54 A N 121.790 - 54 A HA 4.100 - 54 A CA 54.980 - 54 A CB 18.420 - 55 F N 120.780 - 55 F HA 4.210 - 55 F CA 61.780 - 55 F CB 39.510 - 56 Q N 119.060 - 56 Q HA 3.910 - 56 Q CA 58.960 - 56 Q CB 27.790 - 57 K N 121.250 - 57 K HA 4.030 - 57 K CA 59.430 - 57 K CB 32.240 - 58 L N 122.500 - 58 L HA 4.100 - 58 L CA 58.490 - 58 L CB 41.850 - 59 M N 116.720 - 59 M HA 4.280 - 59 M CA 56.850 - 59 M CB 31.540 - 60 S N 116.800 - 60 S HA 4.310 - 60 S CA 61.540 - 60 S CB 62.950 - 61 N N 121.640 - 61 N HA 4.520 - 61 N CA 55.920 - 61 N CB 39.040 - 62 L N 119.690 - 62 L HA 4.140 - 62 L CA 57.090 - 62 L CB 41.390 - 63 D N 118.360 - 63 D HA 4.560 - 63 D CA 55.680 - 63 D CB 41.390 - 64 S N 114.920 - 64 S HA 4.470 - 64 S CA 58.920 - 64 S CB 64.120 - 69 E N 119.220 - 69 E HA 4.890 - 69 E CA 55.920 - 69 E CB 32.710 - 70 V N 120.470 - 70 V HA 4.700 - 70 V CA 60.600 - 70 V CB 34.590 - 71 D N 124.300 - 71 D HA 5.450 - 71 D CA 51.700 - 71 D CB 42.320 - 72 F N 119.200 - 72 F HA 3.650 - 72 F CA 62.010 - 72 F CB 39.740 - 73 Q N 119.920 - 73 Q HA 3.810 - 73 Q CA 60.370 - 73 Q CB 28.960 - 74 E N 121.360 - 74 E HA 4.030 - 74 E CA 59.430 - 75 Y N 123.670 - 75 Y HA 4.350 - 75 Y CA 60.840 - 75 Y CB 37.640 - 76 C N 120.160 - 76 C HA 3.460 - 76 C CA 64.590 - 76 C CB 26.620 - 77 V N 122.660 - 77 V HA 3.440 - 77 V CA 67.170 - 77 V CB 31.310 - 78 F N 123.280 - 78 F HA 3.980 - 78 F CA 63.420 - 78 F CB 39.040 - 79 L N 117.580 - 79 L HA 3.860 - 79 L CA 58.030 - 79 L CB 40.680 - 80 S N 117.190 - 80 S HA 4.120 - 80 S CA 62.010 - 80 S CB 63.890 - 81 C N 121.880 - 81 C HA 4.070 - 81 C CA 63.420 - 81 C CB 26.620 - 82 I N 121.640 - 82 I HA 4.050 - 82 I CA 64.120 - 82 I CB 36.930 - 83 A N 122.890 - 83 A HA 4.050 - 83 A CA 55.680 - 83 A CB 17.710 - 84 M N 113.830 - 84 M HA 3.630 - 84 M CA 58.960 - 84 M CB 34.120 - 85 M N 116.250 - 85 M HA 4.260 - 85 M CA 57.790 - 85 M CB 34.120 - 86 C N 114.840 - 86 C HA 4.470 - 86 C CA 60.140 - 86 C CB 29.430 - 87 N N 120.520 - 87 N HA 4.800 - 87 N CA 54.040 - 87 N CB 40.920 - 88 E HA 4.100 - 89 F N 122.580 - 89 F HA 4.170 - 89 F CA 60.370 - 89 F CB 39.740 - 90 F N 111.090 - 90 F HA 4.310 - 90 F CA 58.260 - 90 F CB 39.510 - 91 E N 123.280 - 91 E HA 4.120 - 91 E CA 58.960 - 91 E CB 29.670 - 92 G N 110.470 - 92 G HA2 4.120 - 92 G HA3 3.880 - 92 G CA 45.370 - 93 F N 123.750 - 93 F HA 4.630 - 93 F CA 55.450 - 93 F CB 39.280 - 95 D HA 4.730 - 95 D CA 53.850 - 96 K N 120.630 - 96 K HA 4.350 - 96 K CA 56.620 - 96 K CB 33.650 - 97 Q N 117.340 - 97 Q HA 4.590 - 97 Q CA 53.570 - 97 Q CB 28.490 - 98 P HA 4.310 - 98 P CA 63.230 - 98 P CB 32.220 - 98 P CG 26.930 - 99 R N 124.140 - 99 R HA 4.310 - 99 R CA 56.150 - 99 R CB 31.070 - 100 K N 124.610 - 100 K HA 4.330 - 100 K CA 56.150 - 100 K CB 33.420 - 101 K N 129.220 - 101 K HA 4.140 - 101 K CA 57.790 - 101 K CB 33.650 - -S2 -4 0.86494108957 P -5 0.872255557363 L -6 0.892155929358 E -7 0.874670768731 K -8 0.873566897741 A -9 0.869270808965 L -10 0.893687775618 D -11 0.900624320431 V -12 0.910068500489 M -13 0.91392026772 V -14 0.922505792623 S -15 0.921616730642 T -16 0.909278674339 F -17 0.879115897994 H -18 0.853350650604 K -19 0.794596185506 Y -20 0.75404898835 S -21 0.726822748205 G -22 0.741840313267 K -23 0.760397750343 E -24 0.766327195207 G -25 0.776080119367 D -26 0.806340565162 K -27 0.85450375311 F -28 0.892502968241 K -29 0.898088421037 L -30 0.888105651727 N -31 0.878908880196 K -32 0.862480797139 S -33 0.86386175055 E -34 0.873881124987 L -35 0.90487348904 K -36 0.923138296657 E -37 0.930567441833 L -38 0.91662193265 L -39 0.882231336279 T -40 0.838752015602 R -41 0.818177460911 E -42 0.821602962309 L -43 0.819158808553 P -44 0.805266001245 S -45 0.76679457519 F -46 0.73226481731 L -47 0.632161823666 G -48 0.558108073757 K -49 0.515498561376 R -50 0.565601366412 T -51 0.646387616182 D -52 0.740176164771 E -53 0.792201278212 A -54 0.83245268994 A -55 0.860307468052 F -56 0.868553064237 Q -57 0.855464006591 K -58 0.837127788322 L -59 0.818797138563 M -60 0.810489548921 S -61 0.811064269745 N -62 0.78556069687 L -63 0.707837381089 D -64 0.402056966841 S -69 0.830343073435 E -70 0.868104683242 V -71 0.895633945944 D -72 0.911820417746 F -73 0.902738111009 Q -74 0.902397234529 E -75 0.907448806301 Y -76 0.928367174946 C -77 0.93231221882 V -78 0.92740625962 F -79 0.914289137501 L -80 0.899835268992 S -81 0.891377462266 C -82 0.888390342396 I -83 0.894284168367 A -84 0.892029055418 M -85 0.850831498228 M -86 0.789701802384 C -87 0.752263880567 N -88 0.758312933314 E -89 0.791405847336 F -90 0.790827489909 F -91 0.75416242229 E -92 0.672553762416 G -93 0.617387425222 F -95 0.524803000101 D -96 0.503273741902 K -97 0.518641349317 Q -98 0.47317927158 P -99 0.387771865849 R -100 0.301408545456 K -101 0.260534142996 K - -pH -6.50 diff --git a/train_model/shifts/4897.tab b/train_model/shifts/4897.tab deleted file mode 100644 index c026c0c..0000000 --- a/train_model/shifts/4897.tab +++ /dev/null @@ -1,1089 +0,0 @@ -REMARK SHIFT outlier: 143 D N, SPARTA prediction error 15.262 ppm -REMARK SHIFT outlier: 25 R CA, SPARTA prediction error 7.6866 ppm -REMARK SHIFT outlier: 118 C CB, SPARTA prediction error -12.623 ppm -REMARK SHIFT outlier: 131 F H, SPARTA prediction error -3.34603 ppm - -DATA SEQUENCE WNNIVFYSLG NVNSYQGGNV VITQRPQFIT SWRPGIATVT WNQcNGPEFA -DATA SEQUENCE DGSWAYYREY IAWVVFPKKV MTQNGYPLFI EVHNKGSWSE ENTGDNDSYF -DATA SEQUENCE FLKGYKWDER AFDAGNLCQK PGETTRLTEK FDDIIFKVAL PADLPLGDYS -DATA SEQUENCE VTIPYTSGIQ RHFASYLGAR FKIPYNVAKT LPRENEMLFL FKNIGGLE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 W N 116.089 - 1 W HN 7.940 - 1 W CA 55.498 - 1 W C 174.200 - 2 N N 115.989 - 2 N HN 9.630 - 2 N CA 54.898 - 2 N C 172.800 - 3 N N 125.189 - 3 N HN 10.470 - 3 N CA 51.798 - 3 N CB 41.398 - 3 N C 173.800 - 4 I N 125.089 - 4 I HN 9.470 - 4 I CA 61.298 - 4 I CB 39.598 - 4 I C 173.700 - 5 V N 127.289 - 5 V HN 9.240 - 5 V CA 61.598 - 5 V CB 36.098 - 5 V C 174.300 - 6 F N 127.789 - 6 F HN 9.140 - 6 F CA 58.198 - 6 F CB 41.998 - 6 F C 172.800 - 7 Y N 127.489 - 7 Y HN 8.400 - 7 Y CA 57.898 - 7 Y CB 39.298 - 7 Y C 173.000 - 8 S N 118.789 - 8 S HN 9.040 - 8 S CA 57.198 - 8 S CB 74.498 - 8 S C 175.600 - 9 L N 132.889 - 9 L HN 8.770 - 9 L CA 54.698 - 9 L CB 42.698 - 9 L C 174.700 - 10 G N 106.989 - 10 G HN 8.130 - 10 G CA 46.198 - 10 G C 173.700 - 12 V N 121.089 - 12 V HN 8.390 - 12 V CA 61.598 - 12 V CB 33.098 - 12 V C 175.300 - 13 N N 125.089 - 13 N HN 8.680 - 13 N CA 52.398 - 13 N CB 43.298 - 13 N C 173.100 - 14 S N 115.689 - 14 S HN 8.700 - 14 S CA 57.198 - 14 S CB 65.898 - 14 S C 173.500 - 15 Y N 125.389 - 15 Y HN 9.190 - 15 Y CA 58.798 - 15 Y CB 42.998 - 15 Y C 173.200 - 16 Q N 128.589 - 16 Q HN 8.130 - 16 Q CA 54.698 - 16 Q CB 28.998 - 16 Q C 174.500 - 17 G N 117.389 - 17 G HN 10.080 - 17 G CA 45.698 - 17 G C 174.200 - 18 G N 109.189 - 18 G HN 8.800 - 18 G CA 45.098 - 18 G C 172.700 - 19 N N 120.689 - 19 N HN 8.400 - 19 N CA 52.698 - 19 N CB 38.098 - 19 N C 175.800 - 20 V N 122.389 - 20 V HN 9.570 - 20 V CA 60.098 - 20 V CB 34.898 - 20 V C 174.000 - 21 V N 117.789 - 21 V HN 7.750 - 21 V CA 59.898 - 21 V CB 33.198 - 21 V C 178.900 - 22 I N 118.589 - 22 I HN 8.180 - 22 I CA 63.198 - 22 I CB 38.598 - 22 I C 175.900 - 23 T N 108.189 - 23 T HN 7.070 - 23 T CA 61.898 - 23 T CB 68.698 - 23 T C 175.300 - 24 Q N 123.989 - 24 Q HN 8.160 - 24 Q CA 55.398 - 24 Q CB 30.398 - 24 Q C 175.100 - 25 R N 108.389 - 25 R HN 9.400 - 25 R CB 40.998 - 25 R C 173.700 - 26 P CA 62.598 - 26 P CB 30.098 - 26 P C 174.800 - 27 Q N 117.789 - 27 Q HN 8.010 - 27 Q CA 53.498 - 27 Q CB 35.898 - 27 Q C 176.800 - 28 F N 112.189 - 28 F HN 7.890 - 28 F CA 56.298 - 28 F CB 41.398 - 28 F C 171.600 - 29 I N 119.389 - 29 I HN 5.560 - 29 I CA 60.898 - 29 I CB 39.998 - 29 I C 175.400 - 30 T N 122.689 - 30 T HN 8.970 - 30 T CA 61.298 - 30 T CB 69.698 - 30 T C 174.000 - 31 S N 123.489 - 31 S HN 8.580 - 31 S CA 57.298 - 31 S CB 65.098 - 31 S C 173.300 - 32 W N 128.589 - 32 W HN 9.320 - 32 W CA 57.998 - 32 W CB 27.998 - 32 W C 175.500 - 33 R N 131.289 - 33 R HN 7.780 - 33 R CA 52.298 - 33 R CB 30.998 - 33 R C 172.800 - 34 P CA 62.898 - 34 P CB 31.798 - 34 P C 175.600 - 35 G N 107.189 - 35 G HN 7.400 - 35 G CA 45.398 - 35 G C 171.700 - 36 I N 122.889 - 36 I HN 8.620 - 36 I CA 61.498 - 36 I CB 36.598 - 36 I C 174.600 - 37 A N 133.089 - 37 A HN 9.250 - 37 A CA 49.998 - 37 A CB 24.098 - 37 A C 175.800 - 38 T N 116.489 - 38 T HN 8.910 - 38 T CA 61.198 - 38 T CB 70.498 - 38 T C 175.400 - 39 V N 128.789 - 39 V HN 9.310 - 39 V CA 63.598 - 39 V CB 30.798 - 39 V C 179.200 - 40 T N 116.389 - 40 T HN 8.400 - 40 T CA 60.598 - 40 T CB 70.598 - 40 T C 174.200 - 41 W N 122.689 - 41 W HN 7.710 - 41 W CA 59.598 - 41 W C 173.500 - 42 N N 122.289 - 42 N HN 7.270 - 42 N CA 52.998 - 42 N CB 40.998 - 42 N C 171.700 - 43 Q N 118.389 - 43 Q HN 8.450 - 43 Q CA 57.198 - 43 Q CB 31.998 - 43 Q C 174.900 - 44 c N 125.389 - 44 c HN 8.880 - 44 c CA 54.898 - 44 c CB 43.998 - 44 c C 173.300 - 45 N N 119.189 - 45 N HN 8.120 - 45 N CA 52.698 - 45 N CB 38.498 - 45 N C 175.300 - 46 G N 111.689 - 46 G HN 8.960 - 46 G CA 43.498 - 46 G C 170.700 - 47 P CA 62.398 - 47 P CB 31.498 - 47 P C 175.000 - 48 E N 118.489 - 48 E HN 8.030 - 48 E CA 57.698 - 48 E CB 30.098 - 48 E C 175.900 - 49 F N 116.189 - 49 F HN 7.660 - 49 F CA 56.798 - 49 F CB 42.198 - 49 F C 173.800 - 50 A N 128.489 - 50 A HN 8.500 - 50 A CA 51.398 - 50 A CB 19.498 - 50 A C 176.800 - 51 D N 120.089 - 51 D HN 7.130 - 51 D CA 53.498 - 51 D CB 40.798 - 51 D C 177.300 - 52 G N 110.389 - 52 G HN 8.240 - 52 G CA 44.798 - 52 G C 175.100 - 54 W N 120.589 - 54 W HN 7.600 - 54 W CA 54.798 - 54 W CB 31.798 - 54 W C 173.900 - 55 A N 123.089 - 55 A HN 8.280 - 55 A CA 51.098 - 55 A CB 19.798 - 55 A C 176.900 - 56 Y N 118.589 - 56 Y HN 8.180 - 56 Y CA 55.798 - 56 Y CB 39.898 - 56 Y C 171.500 - 57 Y N 116.589 - 57 Y HN 8.990 - 57 Y CA 57.198 - 57 Y CB 41.998 - 57 Y C 177.300 - 58 R N 121.789 - 58 R HN 8.990 - 58 R CA 55.498 - 58 R CB 34.698 - 58 R C 174.300 - 59 E N 121.389 - 59 E HN 8.930 - 59 E CA 58.598 - 59 E CB 32.198 - 59 E C 176.000 - 60 Y CA 52.998 - 60 Y CB 39.298 - 60 Y C 175.000 - 61 I N 121.389 - 61 I HN 8.930 - 61 I CA 60.698 - 61 I CB 43.798 - 61 I C 175.100 - 62 A N 133.089 - 62 A HN 9.040 - 62 A CA 51.598 - 62 A CB 20.198 - 62 A C 175.900 - 63 W N 121.189 - 63 W HN 9.810 - 63 W CA 58.098 - 63 W CB 33.498 - 63 W C 177.000 - 64 V N 119.889 - 64 V HN 9.540 - 64 V CA 62.998 - 64 V CB 35.298 - 64 V C 175.400 - 65 V N 127.489 - 65 V HN 9.250 - 65 V CA 61.598 - 65 V CB 33.198 - 65 V C 175.600 - 66 F N 132.589 - 66 F HN 8.770 - 66 F CA 55.198 - 66 F CB 46.998 - 66 F C 172.100 - 67 P CA 63.598 - 67 P CB 32.198 - 67 P C 174.400 - 68 K N 113.589 - 68 K HN 7.520 - 68 K CA 57.998 - 68 K CB 33.198 - 68 K C 176.300 - 69 K N 119.389 - 69 K HN 7.770 - 69 K CA 55.098 - 69 K CB 34.998 - 69 K C 174.700 - 70 V N 120.289 - 70 V HN 8.550 - 70 V CA 59.698 - 70 V CB 34.998 - 70 V C 172.800 - 72 T N 113.389 - 72 T HN 9.520 - 72 T CA 62.098 - 72 T C 177.700 - 73 Q N 123.689 - 73 Q HN 10.050 - 73 Q CA 58.998 - 73 Q CB 27.898 - 73 Q C 176.600 - 74 N N 111.989 - 74 N HN 8.080 - 74 N CA 51.898 - 74 N CB 36.298 - 74 N C 175.300 - 75 G N 106.489 - 75 G HN 7.880 - 75 G CA 46.898 - 75 G C 173.800 - 76 Y N 121.089 - 76 Y HN 8.390 - 76 Y CA 55.398 - 76 Y CB 39.398 - 76 Y C 176.100 - 77 P CA 62.598 - 77 P CB 32.698 - 77 P C 177.900 - 78 L N 121.389 - 78 L HN 8.930 - 78 L CA 53.198 - 78 L CB 41.898 - 78 L C 175.700 - 79 F N 121.289 - 79 F HN 7.680 - 79 F CA 57.798 - 79 F CB 40.298 - 79 F C 174.700 - 80 I N 124.889 - 80 I HN 8.660 - 80 I CA 60.498 - 80 I CB 37.498 - 80 I C 175.600 - 81 E N 129.689 - 81 E HN 9.490 - 81 E CA 54.498 - 81 E CB 32.598 - 81 E C 175.000 - 82 V N 123.989 - 82 V HN 8.760 - 82 V CA 63.598 - 82 V CB 31.598 - 82 V C 174.800 - 83 H N 128.589 - 83 H HN 8.720 - 83 H CA 57.198 - 83 H CB 32.698 - 83 H C 174.500 - 84 N N 116.089 - 84 N HN 7.790 - 84 N CA 53.198 - 84 N CB 40.398 - 84 N C 173.800 - 85 K N 123.689 - 85 K HN 8.910 - 85 K CA 54.198 - 85 K CB 32.398 - 85 K C 174.600 - 86 G N 109.789 - 86 G HN 8.270 - 86 G CA 47.798 - 86 G C 175.000 - 87 S N 121.689 - 87 S HN 9.400 - 87 S CA 58.598 - 87 S C 175.400 - 88 W N 124.689 - 88 W HN 8.280 - 88 W CA 59.698 - 88 W CB 30.398 - 88 W C 176.000 - 89 S N 117.689 - 89 S HN 9.250 - 89 S CA 57.698 - 89 S CB 63.598 - 89 S C 174.100 - 90 E N 128.789 - 90 E HN 8.800 - 90 E CA 55.198 - 90 E CB 30.398 - 90 E C 175.500 - 91 E N 124.889 - 91 E HN 8.660 - 91 E CA 54.498 - 91 E CB 32.298 - 91 E C 175.400 - 92 N N 120.389 - 92 N HN 8.910 - 92 N CA 53.298 - 92 N CB 36.098 - 92 N C 177.300 - 93 T N 109.689 - 93 T HN 8.070 - 93 T CA 64.198 - 93 T CB 68.898 - 93 T C 175.200 - 94 G N 110.189 - 94 G HN 8.560 - 94 G CA 45.098 - 94 G C 174.300 - 95 D N 122.189 - 95 D HN 7.210 - 95 D CA 55.698 - 95 D CB 43.898 - 95 D C 176.200 - 96 N N 122.289 - 96 N HN 8.740 - 96 N CA 55.198 - 96 N CB 39.298 - 96 N C 175.200 - 97 D N 117.489 - 97 D HN 8.870 - 97 D CA 55.998 - 97 D CB 44.198 - 97 D C 177.600 - 98 S N 118.589 - 98 S HN 8.760 - 98 S CA 58.998 - 98 S CB 66.798 - 98 S C 172.200 - 99 Y N 122.689 - 99 Y HN 9.800 - 99 Y CA 58.398 - 99 Y CB 42.198 - 99 Y C 174.700 - 100 F N 119.389 - 100 F HN 8.890 - 100 F CA 57.098 - 100 F CB 39.798 - 100 F C 173.000 - 101 F N 122.489 - 101 F HN 9.410 - 101 F CA 55.798 - 101 F CB 39.898 - 101 F C 174.100 - 102 L N 123.889 - 102 L HN 9.190 - 102 L CA 54.898 - 102 L CB 46.298 - 102 L C 177.900 - 103 K N 121.189 - 103 K HN 8.910 - 103 K CA 54.898 - 103 K CB 33.198 - 103 K C 175.900 - 104 G N 119.189 - 104 G HN 9.360 - 104 G CA 47.098 - 104 G C 174.100 - 105 Y N 120.689 - 105 Y HN 8.090 - 105 Y CA 56.798 - 105 Y CB 33.898 - 105 Y C 173.700 - 106 K N 123.689 - 106 K HN 7.270 - 106 K CA 56.298 - 106 K CB 34.698 - 106 K C 174.500 - 107 W N 124.689 - 107 W HN 8.170 - 107 W CA 58.398 - 107 W C 173.200 - 108 D N 117.689 - 108 D HN 8.650 - 108 D CA 55.898 - 108 D CB 39.498 - 108 D C 174.000 - 109 E N 118.589 - 109 E HN 7.690 - 109 E CA 56.598 - 109 E CB 30.998 - 109 E C 174.900 - 110 R N 132.189 - 110 R HN 8.520 - 110 R CA 56.198 - 110 R CB 30.198 - 110 R C 174.700 - 111 A N 131.789 - 111 A HN 8.860 - 111 A CA 51.098 - 111 A CB 21.698 - 111 A C 173.300 - 112 F N 113.989 - 112 F HN 8.260 - 112 F CA 56.798 - 112 F CB 40.698 - 112 F C 176.400 - 113 D N 117.089 - 113 D HN 7.260 - 113 D CA 55.598 - 113 D CB 40.798 - 113 D C 175.900 - 114 A N 126.189 - 114 A HN 8.540 - 114 A CA 51.898 - 114 A CB 18.398 - 114 A C 178.000 - 115 G N 108.089 - 115 G HN 8.160 - 115 G CA 44.798 - 115 G C 170.800 - 116 N N 118.389 - 116 N HN 8.360 - 116 N CA 53.398 - 116 N CB 38.798 - 116 N C 176.100 - 117 L N 127.489 - 117 L HN 8.440 - 117 L CA 53.398 - 117 L CB 41.498 - 117 L C 175.300 - 118 C N 118.889 - 118 C HN 8.500 - 118 C CA 57.698 - 118 C C 173.000 - 119 Q N 125.389 - 119 Q HN 8.400 - 119 Q CA 58.698 - 119 Q CB 31.598 - 119 Q C 173.300 - 120 K N 118.989 - 120 K HN 8.120 - 120 K CA 53.898 - 120 K CB 31.498 - 120 K C 174.100 - 121 P CA 63.898 - 121 P CB 30.698 - 121 P C 177.200 - 122 G N 113.389 - 122 G HN 8.630 - 122 G CA 44.998 - 122 G C 175.100 - 123 E N 121.389 - 123 E HN 8.290 - 123 E CA 57.698 - 123 E CB 30.398 - 123 E C 175.900 - 125 T N 114.089 - 125 T HN 8.750 - 125 T CA 61.898 - 125 T CB 70.698 - 125 T C 171.500 - 126 R N 124.389 - 126 R HN 8.170 - 126 R CA 56.298 - 126 R CB 30.398 - 126 R C 175.100 - 127 L N 127.789 - 127 L HN 8.750 - 127 L CA 53.998 - 127 L CB 42.298 - 127 L C 177.600 - 128 T N 112.889 - 128 T HN 8.130 - 128 T CA 62.098 - 128 T CB 69.698 - 128 T C 174.900 - 129 E N 127.389 - 129 E HN 10.150 - 129 E CA 59.098 - 129 E CB 30.398 - 129 E C 174.200 - 130 K N 118.789 - 130 K HN 7.340 - 130 K CA 55.398 - 130 K CB 34.898 - 130 K C 173.600 - 131 F N 120.089 - 131 F CA 56.498 - 131 F CB 43.298 - 131 F C 174.400 - 132 D N 119.089 - 132 D HN 7.960 - 132 D CA 55.398 - 132 D CB 41.598 - 132 D C 177.200 - 133 D N 121.989 - 133 D HN 8.590 - 133 D CA 55.198 - 133 D CB 41.498 - 133 D C 175.100 - 134 I N 118.889 - 134 I HN 7.750 - 134 I CA 61.298 - 134 I CB 39.598 - 134 I C 174.000 - 135 I N 125.689 - 135 I HN 8.300 - 135 I CA 60.698 - 135 I CB 37.898 - 135 I C 174.900 - 136 F N 128.789 - 136 F HN 8.160 - 136 F CA 56.798 - 136 F CB 41.898 - 136 F C 173.800 - 137 K N 116.189 - 137 K HN 9.000 - 137 K CA 54.398 - 137 K CB 36.098 - 137 K C 174.700 - 138 V N 120.089 - 138 V HN 8.020 - 138 V CA 60.498 - 138 V CB 33.998 - 138 V C 173.400 - 139 A N 127.389 - 139 A HN 9.030 - 139 A CA 50.698 - 139 A CB 19.198 - 139 A C 176.900 - 140 L N 126.189 - 140 L HN 8.830 - 140 L CA 51.998 - 140 L CB 40.098 - 140 L C 174.800 - 141 P CA 62.598 - 141 P CB 42.098 - 141 P C 177.200 - 142 A N 122.489 - 142 A HN 8.510 - 142 A CA 54.398 - 142 A CB 18.098 - 142 A C 177.600 - 143 D HN 8.160 - 143 D CA 52.098 - 143 D CB 39.098 - 143 D C 175.300 - 144 L N 122.589 - 144 L HN 7.220 - 144 L CA 53.498 - 144 L CB 41.798 - 144 L C 175.600 - 145 P CA 63.298 - 145 P CB 31.498 - 145 P C 179.500 - 146 L N 127.489 - 146 L HN 8.790 - 146 L CA 56.998 - 146 L CB 41.298 - 146 L C 177.200 - 147 G N 107.389 - 147 G HN 8.270 - 147 G CA 44.298 - 147 G C 171.500 - 148 D N 119.789 - 148 D HN 8.130 - 148 D CA 55.198 - 148 D CB 41.998 - 148 D C 175.400 - 149 Y N 121.589 - 149 Y HN 9.030 - 149 Y CA 58.698 - 149 Y CB 41.698 - 149 Y C 175.000 - 150 S N 118.089 - 150 S HN 8.130 - 150 S CA 56.698 - 150 S CB 63.198 - 150 S C 174.100 - 151 V N 129.289 - 151 V HN 9.360 - 151 V CA 61.098 - 151 V CB 33.698 - 151 V C 174.700 - 153 I N 128.589 - 153 I HN 9.380 - 153 I CA 59.198 - 153 I CB 38.798 - 153 I C 173.300 - 154 P CA 61.098 - 154 P CB 31.498 - 154 P C 176.800 - 155 Y N 118.189 - 155 Y HN 8.620 - 155 Y CA 56.998 - 155 Y CB 39.398 - 155 Y C 173.000 - 156 T N 120.089 - 156 T HN 8.560 - 156 T CA 61.998 - 156 T CB 71.198 - 156 T C 174.500 - 157 S N 122.389 - 157 S HN 9.140 - 157 S CA 57.398 - 157 S CB 66.598 - 157 S C 172.700 - 158 G N 108.389 - 158 G HN 9.400 - 158 G CA 46.398 - 158 G C 172.000 - 160 Q N 127.789 - 160 Q HN 10.010 - 160 Q CA 54.398 - 160 Q CB 30.998 - 160 Q C 174.700 - 161 R N 128.689 - 161 R HN 9.800 - 161 R CA 56.698 - 161 R CB 31.698 - 161 R C 172.700 - 162 H N 123.989 - 162 H HN 9.020 - 162 H CA 51.898 - 162 H C 172.600 - 163 F N 130.489 - 163 F HN 10.440 - 163 F CA 55.198 - 163 F CB 41.598 - 163 F C 173.500 - 164 A N 125.789 - 164 A HN 9.330 - 164 A CA 50.198 - 164 A CB 24.498 - 164 A C 176.900 - 165 S N 110.689 - 165 S HN 6.950 - 165 S CA 59.198 - 165 S C 173.800 - 166 Y N 117.289 - 166 Y HN 6.660 - 166 Y CA 54.098 - 166 Y CB 40.298 - 166 Y C 171.700 - 167 L N 123.189 - 167 L HN 7.620 - 167 L CA 54.898 - 167 L CB 41.898 - 167 L C 177.000 - 168 G CA 44.998 - 168 G C 174.600 - 169 A N 125.389 - 169 A HN 7.550 - 169 A CA 52.698 - 169 A CB 18.298 - 169 A C 177.700 - 170 R N 124.689 - 170 R HN 8.280 - 170 R CA 53.498 - 170 R CB 32.498 - 170 R C 175.500 - 171 F CA 58.498 - 171 F C 173.300 - 172 K N 128.889 - 172 K HN 7.350 - 172 K CA 55.298 - 172 K CB 34.998 - 172 K C 174.000 - 173 I N 124.989 - 173 I HN 7.170 - 173 I CA 60.898 - 173 I CB 38.298 - 173 I C 173.000 - 174 P CA 62.898 - 174 P CB 31.998 - 174 P C 178.600 - 175 Y N 124.389 - 175 Y HN 7.550 - 175 Y CA 61.898 - 175 Y CB 36.898 - 175 Y C 177.000 - 176 N N 113.189 - 176 N HN 8.750 - 176 N CA 55.998 - 176 N CB 36.798 - 176 N C 177.300 - 177 V N 120.689 - 177 V HN 6.900 - 177 V CA 64.798 - 177 V CB 30.998 - 177 V C 178.500 - 178 A N 124.289 - 178 A HN 8.020 - 178 A CA 54.498 - 178 A CB 17.498 - 178 A C 178.900 - 179 K N 113.389 - 179 K HN 8.020 - 179 K CA 59.098 - 179 K CB 32.298 - 179 K C 176.400 - 180 T N 108.389 - 180 T HN 7.530 - 180 T CA 61.398 - 180 T CB 69.698 - 180 T C 174.300 - 181 L N 124.689 - 181 L HN 6.860 - 181 L CA 53.798 - 181 L CB 39.498 - 181 L C 174.700 - 182 P CA 63.998 - 182 P CB 31.498 - 182 P C 177.100 - 183 R N 128.289 - 183 R HN 8.700 - 183 R CA 55.098 - 183 R CB 27.998 - 183 R C 175.600 - 184 E N 118.789 - 184 E HN 7.340 - 184 E CA 57.098 - 184 E CB 30.298 - 184 E C 176.200 - 185 N N 116.589 - 185 N HN 8.210 - 185 N CA 52.098 - 185 N CB 39.598 - 185 N C 174.900 - 186 E N 117.789 - 186 E HN 8.310 - 186 E CA 55.698 - 186 E CB 32.998 - 186 E C 175.000 - 188 L N 131.789 - 188 L HN 9.140 - 188 L CA 54.198 - 188 L CB 41.098 - 188 L C 174.000 - 189 F N 127.689 - 189 F HN 9.260 - 189 F CA 55.098 - 189 F CB 40.398 - 189 F C 173.000 - 190 L N 129.989 - 190 L HN 8.350 - 190 L CA 53.598 - 190 L CB 43.598 - 190 L C 175.200 - 191 F N 115.089 - 191 F HN 8.140 - 191 F CA 57.398 - 191 F CB 39.098 - 191 F C 171.900 - 192 K N 122.389 - 192 K HN 8.740 - 192 K CA 54.898 - 192 K CB 34.298 - 192 K C 175.700 - 193 N N 125.189 - 193 N HN 9.320 - 193 N CA 52.198 - 193 N CB 38.998 - 193 N C 176.600 - 194 I N 122.889 - 194 I HN 8.960 - 194 I CA 61.198 - 194 I CB 38.198 - 194 I C 176.400 - 195 G N 112.389 - 195 G HN 8.370 - 195 G CA 46.498 - 195 G C 173.400 - -S2 -1 0.843074882303 W -2 0.843711188913 N -3 0.845002227557 N -4 0.855901162413 I -5 0.860996987684 V -6 0.872789764516 F -7 0.878850549208 Y -8 0.883187781691 S -9 0.840574010453 L -10 0.760870200459 G -12 0.747079092547 V -13 0.814863472068 N -14 0.840748056271 S -15 0.859641377306 Y -16 0.842544591084 Q -17 0.797047791914 G -18 0.78317728723 G -19 0.803238882042 N -20 0.861871630004 V -21 0.874275994397 V -22 0.82367024021 I -23 0.811349883363 T -24 0.818712491874 Q -25 0.879547648975 R -26 0.900046915709 P -27 0.913015810282 Q -28 0.904178916051 F -29 0.877573090025 I -30 0.835153495899 T -31 0.812864149432 S -32 0.806275169343 W -33 0.820016437365 R -34 0.818840498645 P -35 0.838124742584 G -36 0.847928280496 I -37 0.872789011549 A -38 0.845863089723 T -39 0.843139836787 V -40 0.830929016111 T -41 0.855180779013 W -42 0.87755885142 N -43 0.895128378206 Q -44 0.900808544376 C -45 0.832604378875 N -46 0.791215539906 G -47 0.7736210339 P -48 0.791923421059 E -49 0.812779135991 F -50 0.800056354285 A -51 0.814517406841 D -52 0.824656510672 G -54 0.863197200642 W -55 0.86480756643 A -56 0.878964419213 Y -57 0.879868373486 Y -58 0.890907886532 R -59 0.890475770605 E -60 0.891078322297 Y -61 0.876093728755 I -62 0.862404367011 A -63 0.850975016226 W -64 0.85614746335 V -65 0.859434163313 V -66 0.861192830311 F -67 0.845125058996 P -68 0.850048034483 K -69 0.866602534536 K -70 0.8964673857 V -72 0.891426285616 T -73 0.871318749993 Q -74 0.845004538683 N -75 0.81741519758 G -76 0.808135607925 Y -77 0.799869433964 P -78 0.798041977356 L -79 0.79230687494 F -80 0.802022101739 I -81 0.82237571611 E -82 0.826403016611 V -83 0.837650351837 H -84 0.837188791449 N -85 0.847679014545 K -86 0.822564609947 G -87 0.788630921329 S -88 0.756499033264 W -89 0.751750467272 S -90 0.764000550968 E -91 0.778198305304 E -92 0.769903004262 N -93 0.789464631502 T -94 0.805479621838 G -95 0.859337669975 D -96 0.864723227746 N -97 0.8825147461 D -98 0.859831322316 S -99 0.855904656662 Y -100 0.844854924322 F -101 0.848570777551 F -102 0.847407200206 L -103 0.852730768528 K -104 0.8604754991 G -105 0.862422040011 Y -106 0.85540924225 K -107 0.839657806935 W -108 0.814427819228 D -109 0.810158712363 E -110 0.817434904806 R -111 0.853505695226 A -112 0.850149972895 F -113 0.850094925218 D -114 0.781225276114 A -115 0.771483261087 G -116 0.747722218753 N -117 0.802291181996 L -118 0.809682848248 C -119 0.818148036989 Q -120 0.746722786343 K -121 0.699982240727 P -122 0.683408337571 G -123 0.721893308475 E -125 0.758967772927 T -126 0.671965486642 R -127 0.679091252244 L -128 0.708363873974 T -129 0.843740622079 E -130 0.880936872906 K -131 0.892384253606 F -132 0.879688510263 D -133 0.83906421444 D -134 0.808637756538 I -135 0.804258893123 I -136 0.836452188623 F -137 0.863944046546 K -138 0.859991261104 V -139 0.852218599919 A -140 0.84695629063 L -141 0.838303482135 P -142 0.767697825978 A -143 0.72729536815 D -144 0.717965612273 L -145 0.771710071543 P -146 0.814869504117 L -147 0.834507856718 G -148 0.825671306813 D -149 0.822127874575 Y -150 0.829155029222 S -151 0.849025764869 V -153 0.843104022165 I -154 0.828675345754 P -155 0.834053482718 Y -156 0.833816931103 T -157 0.853972280765 S -158 0.861884276765 G -160 0.882307122134 Q -161 0.896356820187 R -162 0.90722283175 H -163 0.911644916372 F -164 0.91379698928 A -165 0.906652496861 S -166 0.897854701007 Y -167 0.786134635207 L -168 0.737205839398 G -169 0.716472430745 A -170 0.794293050362 R -171 0.837860087703 F -172 0.851579645403 K -173 0.845726885826 I -174 0.857637055711 P -175 0.881718870338 Y -176 0.896862816705 N -177 0.889804876736 V -178 0.853852379336 A -179 0.814643578901 K -180 0.755071393078 T -181 0.747700425201 L -182 0.745362156601 P -183 0.776942302291 R -184 0.769999137812 E -185 0.782776148363 N -186 0.808725661464 E -188 0.887267835861 L -189 0.894591995386 F -190 0.874619008703 L -191 0.855496769969 F -192 0.822358970083 K -193 0.798257298545 N -194 0.754525797712 I -195 0.73865596293 G - -pH -5.20 diff --git a/train_model/shifts/4936.tab b/train_model/shifts/4936.tab deleted file mode 100644 index a236a45..0000000 --- a/train_model/shifts/4936.tab +++ /dev/null @@ -1,832 +0,0 @@ -REMARK 14 A N 128.362 63.600 38.776 -REMARK 14 A HN 8.645 63.600 38.776 -REMARK 14 A CA 50.390 63.600 38.776 -REMARK 14 A CB 19.990 63.600 38.776 -REMARK 14 A C 176.267 63.600 38.776 -REMARK 15 Q N 123.062 84.700 38.776 -REMARK 15 Q HN 8.405 84.700 38.776 -REMARK 15 Q CA 57.390 84.700 38.776 -REMARK 15 Q CB 28.490 84.700 38.776 -REMARK 15 Q C 176.767 84.700 38.776 -REMARK 16 G N 112.862 95.933 38.776 -REMARK 16 G HN 8.685 95.933 38.776 -REMARK 16 G CA 45.490 95.933 38.776 -REMARK 16 G C 174.667 95.933 38.776 -REMARK 17 Q N 119.962 97.507 38.776 -REMARK 17 Q HN 8.175 97.507 38.776 -REMARK 17 Q CA 55.190 97.507 38.776 -REMARK 17 Q CB 28.990 97.507 38.776 -REMARK 17 Q C 176.367 97.507 38.776 -REMARK 18 M N 120.462 88.517 38.776 -REMARK 18 M HN 8.465 88.517 38.776 -REMARK 18 M CA 56.290 88.517 38.776 -REMARK 18 M CB 32.390 88.517 38.776 -REMARK 18 M C 175.667 88.517 38.776 -REMARK 19 N N 118.562 80.267 38.776 -REMARK 19 N HN 8.085 80.267 38.776 -REMARK 19 N CA 52.890 80.267 38.776 -REMARK 19 N CB 39.990 80.267 38.776 -REMARK 19 N C 174.667 80.267 38.776 -REMARK 50 R N 124.362 68.967 38.776 -REMARK 50 R HN 8.625 68.967 38.776 -REMARK 50 R CA 56.490 68.967 38.776 -REMARK 50 R CB 31.190 68.967 38.776 -REMARK 50 R C 176.367 68.967 38.776 -REMARK 51 T N 115.762 71.983 38.776 -REMARK 51 T HN 8.295 71.983 38.776 -REMARK 51 T CA 61.690 71.983 38.776 -REMARK 51 T CB 69.790 71.983 38.776 -REMARK 51 T C 174.667 71.983 38.776 -REMARK 52 A N 126.962 77.130 38.776 -REMARK 52 A HN 8.495 77.130 38.776 -REMARK 52 A CA 52.590 77.130 38.776 -REMARK 52 A CB 19.390 77.130 38.776 -REMARK 52 A C 178.367 77.130 38.776 -REMARK 53 S N 115.662 78.400 38.776 -REMARK 53 S HN 8.355 78.400 38.776 -REMARK 53 S CA 59.090 78.400 38.776 -REMARK 53 S CB 63.090 78.400 38.776 -REMARK 53 S C 175.067 78.400 38.776 -REMARK 54 S N 117.362 78.913 38.776 -REMARK 54 S HN 8.115 78.913 38.776 -REMARK 54 S CA 58.890 78.913 38.776 -REMARK 54 S CB 63.290 78.913 38.776 -REMARK 54 S C 175.267 78.913 38.776 -REMARK 55 G N 111.362 67.360 38.776 -REMARK 55 G HN 8.275 67.360 38.776 -REMARK 55 G CA 45.290 67.360 38.776 -REMARK 55 G C 173.967 67.360 38.776 -REMARK 56 D N 121.162 62.590 38.776 -REMARK 56 D HN 7.935 62.590 38.776 -REMARK 56 D CA 54.290 62.590 38.776 -REMARK 56 D CB 41.090 62.590 38.776 -REMARK 56 D C 175.767 62.590 38.776 -REMARK 94 E N 123.462 62.863 38.776 -REMARK 94 E HN 8.385 62.863 38.776 -REMARK 94 E CA 57.090 62.863 38.776 -REMARK 94 E CB 29.690 62.863 38.776 -REMARK 94 E C 175.767 62.863 38.776 -REMARK 134 S C 173.267 65.483 38.776 - -DATA SEQUENCE ATSTVTGGYA QSDAQGQMNK MGGFNLKYRY EEDNSPLGVI GSFTYTEKSR -DATA SEQUENCE TASSGDYNKN QYYGITAGPA YRINDWASIY GVVGVGYGKF QTTEYPTYKH -DATA SEQUENCE DTTDYGFSYG AGLQFNPMEN VALDFSYEQS RIRSVDVGTW IAGVGYRF - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 A CA 52.270 - 1 A CB 20.490 - 1 A C 174.267 - 2 T N 113.562 - 2 T HN 8.375 - 2 T CA 61.120 - 2 T CB 72.300 - 2 T C 173.667 - 3 S N 121.562 - 3 S HN 8.955 - 3 S CA 56.940 - 3 S CB 65.600 - 3 S C 175.767 - 4 T N 117.462 - 4 T HN 8.645 - 4 T CA 61.420 - 4 T CB 70.900 - 4 T C 174.767 - 5 V N 129.462 - 5 V HN 8.685 - 5 V CA 60.030 - 5 V CB 34.590 - 5 V C 174.767 - 6 T N 115.962 - 6 T HN 8.795 - 6 T CA 58.820 - 6 T CB 71.200 - 6 T C 173.067 - 7 G N 106.462 - 7 G HN 8.705 - 7 G CA 43.990 - 7 G C 172.567 - 8 G N 107.062 - 8 G HN 9.095 - 8 G CA 45.390 - 8 G C 173.167 - 9 Y N 121.662 - 9 Y HN 8.285 - 9 Y CA 57.240 - 9 Y CB 41.100 - 9 Y C 172.767 - 10 A N 127.262 - 10 A HN 7.065 - 10 A CA 48.770 - 10 A CB 23.090 - 10 A C 174.467 - 11 Q N 119.962 - 11 Q HN 8.385 - 11 Q CA 54.280 - 11 Q CB 33.360 - 11 Q C 175.567 - 12 S N 124.762 - 12 S HN 9.315 - 12 S CA 57.340 - 12 S CB 64.200 - 12 S C 172.767 - 13 D N 124.562 - 13 D HN 9.175 - 13 D CA 52.940 - 13 D CB 42.500 - 13 D C 174.867 - 20 K N 121.462 - 20 K HN 8.435 - 20 K CA 56.280 - 20 K CB 32.900 - 20 K C 176.567 - 21 M N 120.662 - 21 M HN 8.575 - 21 M CA 55.080 - 21 M CB 35.460 - 21 M C 175.267 - 22 G N 111.562 - 22 G HN 8.465 - 22 G CA 43.490 - 22 G C 175.267 - 23 G N 111.262 - 23 G HN 8.295 - 23 G CA 45.790 - 23 G C 172.667 - 24 F N 122.562 - 24 F HN 9.405 - 24 F CA 55.040 - 24 F CB 43.600 - 24 F C 169.867 - 25 N N 118.562 - 25 N HN 8.485 - 25 N CA 51.040 - 25 N CB 42.700 - 25 N C 172.367 - 26 L N 126.162 - 26 L HN 9.355 - 26 L CA 53.610 - 26 L CB 47.350 - 26 L C 175.667 - 27 K N 118.262 - 27 K HN 8.865 - 27 K CA 55.580 - 27 K CB 37.300 - 27 K C 174.967 - 28 Y N 121.362 - 28 Y HN 8.425 - 28 Y CA 56.140 - 28 Y CB 42.200 - 28 Y C 172.567 - 29 R N 130.262 - 29 R HN 8.795 - 29 R CA 53.280 - 29 R CB 34.900 - 29 R C 172.767 - 30 Y N 126.962 - 30 Y HN 8.915 - 30 Y CA 56.940 - 30 Y CB 42.600 - 30 Y C 175.067 - 31 E N 128.662 - 31 E HN 8.285 - 31 E CA 55.080 - 31 E CB 32.760 - 31 E C 174.467 - 32 E N 121.862 - 32 E HN 9.085 - 32 E CA 54.680 - 32 E CB 30.760 - 32 E C 176.867 - 33 D N 121.562 - 33 D HN 8.605 - 33 D CA 55.840 - 33 D CB 40.400 - 33 D C 176.967 - 34 N N 115.262 - 34 N HN 8.465 - 34 N CA 53.540 - 34 N CB 38.000 - 34 N C 174.367 - 35 S N 113.062 - 35 S HN 7.235 - 35 S CA 54.440 - 35 S CB 65.000 - 36 P CA 63.480 - 36 P CB 32.200 - 36 P C 175.667 - 37 L N 123.462 - 37 L HN 7.935 - 37 L CA 54.010 - 37 L CB 44.250 - 37 L C 176.467 - 38 G N 117.162 - 38 G HN 9.065 - 38 G CA 44.190 - 38 G C 172.967 - 39 V N 116.862 - 39 V HN 7.975 - 39 V CA 59.430 - 39 V CB 36.490 - 39 V C 171.967 - 40 I N 125.162 - 40 I HN 9.145 - 40 I CA 58.860 - 40 I CB 44.870 - 40 I C 171.867 - 41 G N 112.062 - 41 G HN 8.945 - 41 G CA 42.690 - 41 G C 172.167 - 42 S N 117.162 - 42 S HN 9.175 - 42 S CA 56.340 - 42 S CB 62.900 - 42 S C 172.167 - 43 F N 129.562 - 43 F HN 9.265 - 43 F CA 56.240 - 43 F CB 43.300 - 43 F C 172.867 - 44 T N 126.962 - 44 T HN 8.805 - 44 T CA 60.520 - 44 T CB 70.400 - 44 T C 171.367 - 45 Y N 126.062 - 45 Y HN 8.175 - 45 Y CA 55.840 - 45 Y CB 41.300 - 45 Y C 174.067 - 46 T N 117.862 - 46 T HN 8.595 - 46 T CA 59.020 - 46 T CB 71.800 - 46 T C 171.867 - 47 E N 112.262 - 47 E HN 8.225 - 47 E CA 54.680 - 47 E CB 32.960 - 48 K CA 56.480 - 48 K C 175.467 - 49 S N 123.962 - 49 S HN 8.975 - 49 S CA 58.440 - 49 S CB 64.300 - 49 S C 174.367 - 57 Y N 121.462 - 57 Y HN 8.165 - 57 Y CA 57.540 - 57 Y CB 38.500 - 57 Y C 175.767 - 58 N N 121.862 - 58 N HN 8.285 - 58 N CA 52.940 - 58 N CB 39.700 - 58 N C 174.167 - 59 K N 121.362 - 59 K HN 8.205 - 59 K CA 55.780 - 59 K CB 34.800 - 59 K C 171.867 - 60 N N 122.762 - 60 N HN 8.365 - 60 N CA 52.240 - 60 N CB 40.400 - 60 N C 175.467 - 61 Q N 120.462 - 61 Q HN 8.565 - 61 Q CA 54.980 - 61 Q CB 35.760 - 61 Q C 173.667 - 62 Y N 123.562 - 62 Y HN 8.645 - 62 Y CA 56.840 - 62 Y CB 40.400 - 62 Y C 171.767 - 63 Y N 123.762 - 63 Y HN 8.365 - 63 Y CA 54.740 - 63 Y CB 42.000 - 63 Y C 174.267 - 64 G N 106.862 - 64 G HN 8.675 - 64 G CA 44.090 - 64 G C 174.467 - 65 I N 128.562 - 65 I HN 9.035 - 65 I CA 60.360 - 65 I CB 40.470 - 65 I C 174.667 - 66 T N 115.962 - 66 T HN 8.845 - 66 T CA 58.920 - 66 T CB 73.600 - 66 T C 172.767 - 67 A N 119.762 - 67 A HN 9.335 - 67 A CA 51.970 - 67 A CB 22.990 - 67 A C 176.767 - 68 G N 104.962 - 68 G HN 8.925 - 68 G CA 45.490 - 69 P CA 61.580 - 69 P CB 33.600 - 69 P C 173.867 - 70 A N 120.662 - 70 A HN 7.855 - 70 A CA 49.870 - 70 A CB 21.690 - 70 A C 175.467 - 71 Y N 126.062 - 71 Y HN 9.735 - 71 Y CA 56.140 - 71 Y CB 42.100 - 71 Y C 174.167 - 72 R N 131.662 - 72 R HN 8.875 - 72 R CA 56.280 - 72 R CB 30.300 - 72 R C 174.167 - 73 I N 129.862 - 73 I HN 8.475 - 73 I CA 63.160 - 73 I C 176.467 - 74 N N 115.262 - 74 N HN 7.965 - 74 N CA 52.040 - 74 N CB 37.300 - 74 N C 174.867 - 75 D N 114.362 - 75 D HN 8.365 - 75 D CA 56.840 - 75 D CB 40.100 - 75 D C 175.767 - 76 W N 114.162 - 76 W HN 8.055 - 76 W CA 55.940 - 76 W C 176.367 - 77 A N 125.062 - 77 A HN 7.765 - 77 A CA 52.170 - 77 A CB 22.090 - 77 A C 175.567 - 78 S N 114.162 - 78 S HN 8.105 - 78 S CA 57.440 - 78 S CB 65.500 - 78 S C 176.367 - 79 I N 120.662 - 79 I HN 9.045 - 79 I CA 58.660 - 79 I CB 43.070 - 79 I C 172.567 - 80 Y N 120.462 - 80 Y HN 8.315 - 80 Y CA 55.940 - 80 Y CB 41.500 - 80 Y C 173.167 - 81 G N 106.162 - 81 G HN 8.065 - 81 G CA 43.690 - 81 G C 170.967 - 82 V N 111.462 - 82 V HN 8.525 - 82 V CA 58.630 - 82 V CB 36.190 - 82 V C 174.467 - 83 V N 113.462 - 83 V HN 8.915 - 83 V CA 59.430 - 83 V C 174.767 - 84 G N 108.862 - 84 G HN 8.545 - 84 G CA 46.290 - 84 G C 171.467 - 85 V N 122.362 - 85 V HN 8.825 - 85 V CA 59.830 - 85 V CB 36.690 - 85 V C 172.667 - 86 G N 113.862 - 86 G HN 8.945 - 86 G CA 42.890 - 86 G C 172.167 - 87 Y N 123.462 - 87 Y HN 9.135 - 87 Y CA 55.840 - 87 Y CB 42.900 - 87 Y C 173.867 - 88 G N 112.462 - 88 G HN 7.985 - 88 G CA 43.990 - 88 G C 174.367 - 89 K N 107.062 - 89 K HN 8.705 - 89 K CA 54.880 - 90 F CA 55.340 - 90 F C 175.167 - 91 Q N 122.262 - 91 Q HN 8.365 - 91 Q CA 55.580 - 91 Q CB 30.360 - 91 Q C 176.167 - 92 T N 117.162 - 92 T HN 8.495 - 92 T CA 61.120 - 92 T CB 69.800 - 92 T C 174.667 - 93 T N 116.262 - 93 T HN 8.135 - 93 T CA 61.820 - 93 T CB 69.400 - 93 T C 174.667 - 95 Y N 120.362 - 95 Y HN 7.945 - 95 Y CA 55.540 - 95 Y CB 38.200 - 96 P CA 63.980 - 96 P CB 31.900 - 96 P C 177.167 - 97 T N 112.662 - 97 T HN 7.975 - 97 T CA 62.120 - 97 T CB 69.500 - 97 T C 174.367 - 98 Y N 122.262 - 98 Y HN 8.035 - 98 Y CA 57.640 - 98 Y CB 38.400 - 98 Y C 175.267 - 99 K N 123.462 - 99 K HN 8.085 - 99 K CA 56.180 - 99 K CB 33.100 - 99 K C 176.067 - 100 H N 119.962 - 100 H HN 8.365 - 100 H CA 55.040 - 100 H C 173.967 - 101 D N 123.062 - 101 D HN 8.455 - 101 D CA 54.140 - 101 D CB 41.300 - 101 D C 176.167 - 102 T N 115.962 - 102 T HN 8.365 - 102 T CA 61.820 - 102 T CB 69.900 - 102 T C 173.867 - 103 T N 119.062 - 103 T HN 8.285 - 103 T CA 57.720 - 103 T CB 64.800 - 103 T C 173.767 - 104 D N 122.062 - 104 D HN 8.235 - 104 D CA 53.840 - 104 D CB 43.600 - 104 D C 173.167 - 105 Y N 116.662 - 105 Y HN 8.455 - 105 Y CA 56.240 - 105 Y CB 41.800 - 105 Y C 176.367 - 106 G N 108.462 - 106 G HN 9.125 - 106 G CA 44.090 - 106 G C 172.367 - 107 F N 121.162 - 107 F HN 8.815 - 107 F CA 57.740 - 107 F CB 40.600 - 107 F C 175.567 - 108 S N 122.162 - 108 S HN 7.975 - 108 S CA 56.340 - 108 S CB 66.100 - 108 S C 171.767 - 109 Y N 118.562 - 109 Y HN 8.605 - 109 Y CA 55.540 - 109 Y CB 40.100 - 109 Y C 173.367 - 110 G N 106.562 - 110 G HN 8.905 - 110 G CA 45.690 - 110 G C 171.667 - 111 A N 119.562 - 111 A HN 8.235 - 111 A CA 51.270 - 111 A CB 22.690 - 111 A C 174.667 - 112 G N 106.162 - 112 G HN 7.735 - 112 G CA 44.790 - 112 G C 169.867 - 113 L N 116.562 - 113 L HN 8.925 - 113 L CA 52.810 - 113 L CB 47.350 - 113 L C 175.067 - 114 Q N 116.162 - 114 Q HN 7.875 - 114 Q CA 53.980 - 114 Q CB 33.760 - 114 Q C 176.767 - 115 F N 126.762 - 115 F HN 9.725 - 115 F CA 55.240 - 115 F CB 43.400 - 115 F C 175.567 - 116 N N 120.462 - 116 N HN 9.525 - 116 N CA 51.340 - 116 N CB 41.000 - 117 P CA 64.280 - 117 P C 175.367 - 118 M N 111.262 - 118 M HN 7.335 - 118 M CA 54.380 - 118 M CB 36.460 - 118 M C 170.467 - 119 E N 120.662 - 119 E HN 9.045 - 119 E CA 59.480 - 119 E CB 29.060 - 119 E C 176.767 - 120 N N 112.662 - 120 N HN 8.395 - 120 N CA 53.440 - 120 N CB 38.900 - 120 N C 174.767 - 121 V N 118.662 - 121 V HN 7.635 - 121 V CA 61.030 - 121 V CB 35.990 - 121 V C 174.667 - 122 A N 126.762 - 122 A HN 8.225 - 122 A CA 49.870 - 122 A CB 23.690 - 122 A C 175.167 - 123 L N 120.462 - 123 L HN 8.985 - 123 L CA 53.710 - 123 L CB 45.050 - 123 L C 174.567 - 124 D N 127.262 - 124 D HN 8.575 - 124 D CA 53.940 - 124 D CB 47.600 - 124 D C 172.167 - 125 F N 123.662 - 125 F HN 8.685 - 125 F CA 55.740 - 125 F CB 42.900 - 125 F C 174.067 - 126 S N 119.362 - 126 S HN 9.375 - 126 S CA 58.240 - 126 S CB 67.200 - 126 S C 171.567 - 127 Y N 118.562 - 127 Y HN 8.485 - 127 Y CA 55.240 - 127 Y CB 42.800 - 127 Y C 174.367 - 128 E N 130.562 - 128 E HN 8.525 - 128 E CA 54.280 - 128 E CB 34.260 - 128 E C 172.467 - 129 Q N 127.962 - 129 Q HN 9.255 - 129 Q CA 53.580 - 129 Q CB 31.860 - 129 Q C 173.867 - 130 S N 118.962 - 130 S HN 8.505 - 130 S CA 56.540 - 130 S CB 66.400 - 130 S C 173.967 - 131 R N 127.162 - 131 R HN 7.705 - 131 R CA 55.480 - 131 R CB 31.600 - 131 R C 174.867 - 132 I N 129.862 - 132 I HN 8.775 - 132 I CA 59.260 - 132 I CB 39.470 - 132 I C 175.467 - 133 R N 127.462 - 133 R HN 9.405 - 133 R CA 58.280 - 133 R CB 28.200 - 135 V N 124.662 - 135 V HN 8.225 - 135 V CA 62.130 - 135 V CB 33.290 - 135 V C 174.767 - 136 D N 127.862 - 136 D HN 8.165 - 136 D CA 54.140 - 136 D CB 41.400 - 136 D C 175.267 - 137 V N 125.062 - 137 V HN 8.775 - 137 V CA 60.930 - 137 V CB 33.490 - 137 V C 175.067 - 138 G N 118.262 - 138 G HN 8.365 - 138 G CA 44.190 - 138 G C 172.967 - 139 T N 124.462 - 139 T HN 8.775 - 139 T CA 61.120 - 139 T CB 70.300 - 139 T C 172.267 - 140 W N 126.962 - 140 W HN 8.465 - 140 W CA 56.140 - 140 W CB 32.800 - 140 W C 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-23 0.878849566411 G -24 0.921261456679 F -25 0.920731830866 N -26 0.914594315964 L -27 0.9067483042 K -28 0.909418234589 Y -29 0.907966470381 R -30 0.886279070603 Y -31 0.867456617279 E -32 0.840640159704 E -33 0.83744717728 D -34 0.810598228053 N -35 0.811670897724 S -36 0.804640300049 P -37 0.84469983612 L -38 0.881475001045 G -39 0.924766005134 V -40 0.933403003571 I -41 0.925182034441 G -42 0.915558412276 S -43 0.910220900248 F -44 0.908077459378 T -45 0.9052532082 Y -46 0.895211244191 T -47 0.860075580581 E -48 0.780110980764 K -49 0.686310816825 S -57 0.597128964153 Y -58 0.674927340822 N -59 0.801764338584 K -60 0.832954577806 N -61 0.872182541339 Q -62 0.881694750444 Y -63 0.891849670188 Y -64 0.887591380193 G -65 0.890892276712 I -66 0.893541306239 T -67 0.894386759003 A -68 0.895322650038 G -69 0.900393271883 P -70 0.902799890758 A -71 0.894561507814 Y -72 0.86471345048 R -73 0.851270554014 I -74 0.84408779977 N -75 0.856775177056 D -76 0.850489463579 W -77 0.863029184629 A -78 0.878372352451 S -79 0.907590155055 I -80 0.917127804302 Y -81 0.92367232425 G -82 0.925626349184 V -83 0.92859630018 V -84 0.926021484533 G -85 0.927165022138 V -86 0.917594757875 G -87 0.908736466892 Y -88 0.887481658599 G -89 0.861632900061 K -90 0.809836594698 F -91 0.675922873074 Q -92 0.576930703713 T -93 0.495917622714 T -95 0.451276594422 Y -96 0.435389929593 P -97 0.427750664478 T -98 0.44913529206 Y -99 0.51608644157 K -100 0.595525529236 H -101 0.712069266817 D -102 0.789146941911 T -103 0.868646716146 T -104 0.869884744681 D -105 0.844835190914 Y -106 0.828099334821 G -107 0.834682795283 F -108 0.867668558321 S -109 0.889205501534 Y -110 0.898266103239 G -111 0.90766755 A -112 0.913532586301 G -113 0.918234151657 L -114 0.901951905404 Q -115 0.884067865277 F -116 0.879411185368 N -117 0.892064392557 P -118 0.902593042876 M -119 0.880404602882 E -120 0.863666254464 N -121 0.866451939403 V -122 0.894913902562 A -123 0.913128614387 L -124 0.915206807762 D -125 0.907965193041 F -126 0.906882558401 S -127 0.911203735819 Y -128 0.912558587809 E -129 0.899451183 Q -130 0.87074854345 S -131 0.856375762078 R -132 0.850465063327 I -133 0.845879835235 R -135 0.814783098619 V -136 0.818625788414 D -137 0.838070396063 V -138 0.842118671625 G -139 0.844357899103 T -140 0.843328012192 W -141 0.854202234034 I -142 0.877343558786 A -143 0.898232597893 G -144 0.916539586207 V -145 0.912292697067 G -146 0.905033591389 Y -147 0.884688077234 R -148 0.876210461041 F - -pH -6.80 diff --git a/train_model/shifts/4940.tab b/train_model/shifts/4940.tab deleted file mode 100644 index c6445f5..0000000 --- a/train_model/shifts/4940.tab +++ /dev/null @@ -1,794 +0,0 @@ - -DATA SEQUENCE APDWVPPEVF DLVAEDKARc MSEHGTTQAQ IDDVDKGNLV NEPSITcYMY -DATA SEQUENCE cLLEAFSLVD DEANVDEDIM LGLLPDQLQE RAQSVMGKcL PTSGSDNcNK -DATA SEQUENCE IYNLAKcVQE SAPDVWFVI -DATA SEQUENCE IYNLAKcVQE SAPDVWFVI - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 A HA 3.990 - 1 A C 171.370 - 1 A CA 50.380 - 1 A CB 16.770 - 2 P HA 4.320 - 2 P C 176.990 - 2 P CA 62.350 - 2 P CB 31.900 - 3 D HN 8.700 - 3 D HA 4.170 - 3 D C 176.210 - 3 D CA 56.130 - 3 D CB 40.010 - 3 D N 120.900 - 4 W HN 6.790 - 4 W HA 4.510 - 4 W C 176.200 - 4 W CA 54.630 - 4 W CB 28.330 - 4 W N 113.820 - 5 V HN 6.900 - 5 V HA 3.810 - 5 V C 173.360 - 5 V CA 60.740 - 5 V CB 31.180 - 5 V N 124.750 - 6 P HA 4.740 - 6 P C 175.680 - 6 P CA 61.570 - 6 P CB 31.520 - 7 P HA 4.280 - 7 P C 179.160 - 7 P CA 64.990 - 7 P CB 31.880 - 7 P CG 27.520 - 8 E HN 9.180 - 8 E HA 4.240 - 8 E C 178.880 - 8 E CA 59.310 - 8 E CB 28.500 - 8 E CG 35.500 - 8 E N 117.110 - 10 F HA 4.360 - 10 F C 176.400 - 10 F CA 58.250 - 10 F CB 39.280 - 11 D HN 7.280 - 11 D HA 4.610 - 11 D C 178.560 - 11 D CA 56.610 - 11 D CB 40.140 - 11 D N 114.260 - 12 L HN 7.950 - 12 L HA 4.240 - 12 L C 179.860 - 12 L CA 58.020 - 12 L CB 42.550 - 12 L N 121.960 - 13 V HN 7.770 - 13 V HA 4.580 - 13 V C 176.110 - 13 V CA 61.610 - 13 V CB 32.900 - 13 V N 109.790 - 14 A HN 7.190 - 14 A HA 4.020 - 14 A C 180.220 - 14 A CA 56.750 - 14 A CB 18.920 - 14 A N 123.240 - 15 E HN 8.800 - 15 E HA 4.180 - 15 E C 179.650 - 15 E CA 60.110 - 15 E CB 28.900 - 15 E CG 35.240 - 15 E N 119.830 - 16 D HN 9.010 - 16 D HA 4.500 - 16 D C 177.570 - 16 D CA 57.920 - 16 D CB 41.130 - 16 D N 122.210 - 17 K HN 9.400 - 17 K HA 4.050 - 17 K C 177.930 - 17 K CA 60.040 - 17 K CB 32.980 - 17 K N 122.570 - 18 A HN 8.020 - 18 A HA 4.180 - 18 A C 181.080 - 18 A CA 55.340 - 18 A CB 17.710 - 18 A N 121.540 - 19 R HN 8.100 - 19 R HA 4.150 - 19 R C 179.000 - 19 R CA 59.800 - 19 R CB 29.920 - 19 R N 120.870 - 20 c HN 9.150 - 20 c HA 4.610 - 20 c C 177.920 - 20 c CA 58.090 - 20 c CB 38.670 - 20 c N 118.760 - 21 M HN 9.040 - 21 M HA 4.310 - 21 M C 178.920 - 21 M CA 59.840 - 21 M CB 34.100 - 21 M N 119.830 - 22 S HN 8.120 - 22 S HA 4.270 - 22 S C 177.830 - 22 S CA 61.290 - 22 S CB 62.770 - 22 S N 115.280 - 23 E HN 8.490 - 23 E HA 4.000 - 23 E C 177.610 - 23 E CA 58.660 - 23 E CB 29.830 - 23 E N 119.490 - 24 H HN 7.240 - 24 H HA 4.800 - 24 H C 174.360 - 24 H CA 56.030 - 24 H CB 29.830 - 24 H N 111.940 - 25 G HN 7.860 - 25 G HA2 4.010 - 25 G HA3 3.960 - 25 G C 173.630 - 25 G CA 46.580 - 25 G N 111.290 - 26 T HN 8.330 - 26 T HA 4.210 - 26 T C 175.010 - 26 T CA 63.230 - 26 T CB 70.340 - 26 T N 119.910 - 27 T HN 8.770 - 27 T HA 4.690 - 27 T C 175.490 - 27 T CA 59.010 - 27 T CB 70.860 - 27 T N 116.630 - 28 Q HN 9.150 - 28 Q HA 3.680 - 28 Q C 177.250 - 28 Q CA 57.640 - 28 Q CB 27.070 - 28 Q CG 33.150 - 28 Q N 123.070 - 29 A HN 8.280 - 29 A HA 4.150 - 29 A C 180.870 - 29 A CA 55.140 - 29 A CB 17.690 - 29 A N 121.460 - 30 Q HN 7.610 - 30 Q HA 4.140 - 30 Q C 179.230 - 30 Q CA 59.200 - 30 Q CB 30.830 - 30 Q N 117.410 - 31 I HN 7.230 - 31 I HA 3.430 - 31 I C 177.400 - 31 I CA 65.510 - 31 I CB 37.870 - 31 I N 122.370 - 32 D HN 8.960 - 32 D HA 4.340 - 32 D C 179.030 - 32 D CA 57.280 - 32 D CB 40.100 - 32 D N 121.020 - 33 D HN 7.700 - 33 D HA 4.200 - 33 D C 178.890 - 33 D CA 58.840 - 33 D N 119.740 - 34 V HN 7.990 - 34 V HA 3.570 - 34 V C 176.420 - 34 V CA 65.890 - 34 V CB 30.830 - 34 V N 120.960 - 35 D HN 7.140 - 35 D HA 3.930 - 35 D C 178.020 - 35 D CA 61.800 - 35 D CB 37.900 - 35 D N 117.490 - 36 K HN 7.400 - 36 K HA 4.390 - 36 K C 177.060 - 36 K CA 56.540 - 36 K CB 32.180 - 36 K N 117.890 - 37 G HN 8.170 - 37 G HA2 4.340 - 37 G HA3 3.230 - 37 G C 173.280 - 37 G CA 44.680 - 37 G N 106.070 - 38 N HN 7.740 - 38 N HA 4.890 - 38 N C 173.390 - 38 N CA 52.220 - 38 N N 120.690 - 39 L HN 8.120 - 39 L HA 4.410 - 39 L C 175.970 - 39 L CA 55.560 - 39 L CG 28.000 - 39 L N 125.460 - 40 V HA 4.520 - 40 V C 174.540 - 40 V CA 59.850 - 40 V CB 35.140 - 41 N HN 8.630 - 41 N HA 4.060 - 41 N C 174.280 - 41 N CA 51.690 - 41 N CB 35.350 - 41 N N 124.550 - 42 E HN 7.250 - 42 E HA 4.920 - 42 E C 174.660 - 42 E CA 52.080 - 42 E CB 31.930 - 42 E N 123.760 - 43 P HA 4.930 - 43 P C 177.400 - 43 P CA 64.870 - 43 P CB 32.750 - 43 P CG 27.320 - 44 S HN 8.490 - 44 S HA 4.410 - 44 S C 174.940 - 44 S CA 61.390 - 44 S CB 62.280 - 44 S N 111.570 - 45 I HN 8.010 - 45 I HA 5.190 - 45 I C 176.960 - 45 I CA 58.700 - 45 I CB 40.720 - 45 I N 116.720 - 46 T HN 9.260 - 46 T HA 4.170 - 46 T C 178.380 - 46 T CA 65.860 - 46 T CB 65.790 - 46 T N 121.230 - 47 c HN 9.240 - 47 c HA 4.820 - 47 c C 178.700 - 47 c CA 54.020 - 47 c CB 36.310 - 47 c N 118.620 - 48 Y HN 6.620 - 48 Y HA 3.900 - 48 Y C 175.580 - 48 Y CA 62.480 - 48 Y CB 37.380 - 48 Y N 121.680 - 49 M HN 7.730 - 49 M HA 3.580 - 49 M C 177.420 - 49 M CA 60.420 - 49 M CB 34.170 - 49 M N 117.720 - 50 Y HN 7.900 - 50 Y HA 3.910 - 50 Y C 174.000 - 50 Y CA 62.480 - 50 Y CB 37.880 - 50 Y N 116.540 - 51 c HN 8.060 - 51 c HA 3.880 - 51 c C 176.990 - 51 c CA 59.650 - 51 c CB 36.920 - 51 c N 119.010 - 52 L HN 8.190 - 52 L HA 3.870 - 52 L C 178.220 - 52 L CA 57.600 - 52 L CB 42.340 - 52 L N 123.080 - 53 L HN 7.590 - 53 L HA 3.950 - 53 L C 180.100 - 53 L CA 57.950 - 53 L CB 42.470 - 53 L N 116.040 - 54 E HN 8.640 - 54 E HA 3.760 - 54 E C 179.870 - 54 E CA 59.290 - 54 E CB 27.580 - 54 E N 121.880 - 55 A HN 7.820 - 55 A HA 3.860 - 55 A C 178.280 - 55 A CA 54.280 - 55 A CB 17.090 - 55 A N 122.720 - 56 F HN 6.960 - 56 F HA 4.550 - 56 F C 173.820 - 56 F CA 58.300 - 56 F CB 39.420 - 56 F N 114.290 - 57 S HN 7.920 - 57 S HA 4.150 - 57 S C 173.600 - 57 S CA 59.690 - 57 S CB 60.730 - 57 S N 109.290 - 58 L HN 8.100 - 58 L HA 4.150 - 58 L C 177.190 - 58 L CA 56.870 - 58 L CB 43.210 - 58 L N 117.890 - 59 V HN 6.940 - 59 V HA 5.240 - 59 V C 174.700 - 59 V CA 56.960 - 59 V CB 36.070 - 59 V N 105.390 - 60 D HN 7.640 - 60 D HA 4.910 - 60 D C 178.750 - 60 D CA 51.990 - 60 D CB 41.740 - 60 D N 120.180 - 61 D HN 8.420 - 61 D HA 4.630 - 61 D C 176.530 - 61 D CA 55.640 - 61 D CB 39.320 - 61 D N 117.570 - 62 E HN 8.240 - 62 E HA 4.760 - 62 E C 174.440 - 62 E CA 55.270 - 62 E CB 29.520 - 62 E N 121.040 - 63 A HN 8.060 - 63 A HA 3.650 - 63 A C 175.310 - 63 A CA 53.530 - 63 A CB 17.160 - 63 A N 114.460 - 64 N HN 8.720 - 64 N HA 4.940 - 64 N C 176.650 - 64 N CA 53.100 - 64 N CB 38.420 - 64 N N 115.540 - 65 V HN 8.130 - 65 V HA 4.410 - 65 V C 175.380 - 65 V CA 61.930 - 65 V CB 33.620 - 65 V N 125.330 - 66 D HN 8.310 - 66 D HA 4.740 - 66 D C 175.230 - 66 D CA 52.280 - 66 D CB 38.720 - 66 D N 128.180 - 67 E HN 8.630 - 67 E HA 3.610 - 67 E C 176.970 - 67 E CA 59.860 - 67 E CB 28.740 - 67 E N 126.290 - 68 D HN 8.230 - 68 D HA 4.350 - 68 D C 179.650 - 68 D CA 57.350 - 68 D CB 39.460 - 68 D N 117.650 - 69 I HN 7.520 - 69 I HA 3.810 - 69 I C 178.810 - 69 I CA 63.240 - 69 I CB 37.020 - 69 I N 121.400 - 70 M HN 7.780 - 70 M HA 3.880 - 70 M C 177.650 - 70 M CA 59.590 - 70 M CB 32.820 - 70 M N 119.010 - 71 L HN 8.550 - 71 L HA 3.890 - 71 L C 179.760 - 71 L CA 58.040 - 71 L CB 40.570 - 71 L N 116.200 - 72 G HN 7.520 - 72 G HA2 3.990 - 72 G HA3 3.810 - 72 G C 175.200 - 72 G CA 46.100 - 72 G N 103.940 - 73 L HN 7.360 - 73 L HA 4.350 - 73 L C 177.040 - 73 L CA 55.150 - 73 L CB 43.010 - 73 L N 119.230 - 74 L HN 7.230 - 74 L HA 4.430 - 74 L C 174.420 - 74 L CA 52.110 - 74 L CB 41.820 - 74 L N 118.520 - 75 P HA 4.450 - 75 P C 178.110 - 75 P CA 62.320 - 75 P CB 32.500 - 76 D HN 8.890 - 76 D HA 4.210 - 76 D C 179.060 - 76 D CA 57.860 - 76 D CB 40.420 - 76 D N 123.680 - 77 Q HN 9.090 - 77 Q HA 4.200 - 77 Q C 176.390 - 77 Q CA 58.100 - 77 Q CB 27.540 - 77 Q CG 33.100 - 77 Q N 116.350 - 78 L HN 7.620 - 78 L HA 4.510 - 78 L C 176.760 - 78 L CA 53.780 - 78 L CB 43.830 - 78 L N 119.900 - 79 Q HN 7.300 - 79 Q HA 3.580 - 79 Q C 177.480 - 79 Q CA 60.430 - 79 Q CB 27.840 - 79 Q N 120.050 - 80 E HN 8.630 - 80 E HA 4.010 - 80 E C 179.790 - 80 E CA 60.140 - 80 E CB 28.600 - 80 E N 120.050 - 81 R HN 8.550 - 81 R HA 4.100 - 81 R C 178.610 - 81 R CA 59.100 - 81 R N 121.800 - 82 A HA 3.880 - 82 A C 179.320 - 82 A CA 55.420 - 82 A CB 18.990 - 83 Q HN 8.410 - 83 Q HA 3.950 - 83 Q C 179.560 - 83 Q CA 59.720 - 83 Q CB 28.320 - 83 Q N 117.580 - 84 S HN 7.830 - 84 S HA 4.270 - 84 S C 177.690 - 84 S CA 61.290 - 84 S CB 62.480 - 84 S N 116.220 - 85 V HN 8.380 - 85 V HA 3.720 - 85 V C 178.490 - 85 V CA 66.320 - 85 V CB 31.500 - 85 V N 122.910 - 86 M HN 8.780 - 86 M HA 3.970 - 86 M C 178.070 - 86 M CA 58.770 - 86 M CB 31.140 - 86 M N 118.430 - 87 G HN 7.870 - 87 G HA2 3.960 - 87 G HA3 3.890 - 87 G C 175.130 - 87 G CA 46.560 - 87 G N 105.340 - 88 K HN 7.220 - 88 K HA 4.390 - 88 K C 178.680 - 88 K CA 57.400 - 88 K CB 33.630 - 88 K N 118.320 - 89 c HN 7.890 - 89 c HA 4.870 - 89 c C 172.930 - 89 c CA 53.610 - 89 c CB 40.520 - 89 c N 114.930 - 90 L HN 7.630 - 90 L HA 4.600 - 90 L C 175.690 - 90 L CA 52.040 - 90 L N 119.250 - 91 P HA 4.670 - 91 P C 176.630 - 91 P CA 62.020 - 91 P CB 34.080 - 91 P CG 24.790 - 92 T HN 8.620 - 92 T HA 4.700 - 92 T C 174.900 - 92 T CA 60.760 - 92 T CB 71.170 - 92 T N 112.220 - 93 S HN 9.220 - 93 S HA 4.730 - 93 S C 172.760 - 93 S CA 57.270 - 93 S CB 65.460 - 93 S N 115.090 - 94 G HN 8.470 - 94 G HA2 4.210 - 94 G HA3 3.950 - 94 G C 173.070 - 94 G CA 44.940 - 94 G N 110.360 - 95 S HN 9.000 - 95 S HA 4.200 - 95 S C 173.910 - 95 S CA 60.140 - 95 S CB 63.730 - 95 S N 113.950 - 96 D HN 7.720 - 96 D HA 4.610 - 96 D C 175.670 - 96 D CA 52.950 - 96 D CB 41.610 - 96 D N 116.330 - 97 N HN 8.920 - 97 N HA 3.960 - 97 N C 177.140 - 97 N CA 56.170 - 97 N CB 36.290 - 97 N N 118.550 - 98 c HN 7.800 - 98 c HA 4.100 - 98 c C 176.110 - 98 c CA 59.790 - 98 c CB 41.410 - 98 c N 116.280 - 99 N HN 8.780 - 99 N HA 4.480 - 99 N C 177.330 - 99 N CA 57.060 - 99 N CB 41.530 - 99 N N 121.510 - 100 K HN 8.490 - 100 K HA 4.300 - 100 K C 179.690 - 100 K CA 59.950 - 100 K CB 33.440 - 100 K N 118.660 - 101 I HN 7.290 - 101 I HA 4.070 - 101 I C 177.510 - 101 I CA 61.070 - 101 I CB 33.990 - 101 I N 119.010 - 102 Y HN 8.600 - 102 Y HA 3.950 - 102 Y C 175.890 - 102 Y CA 62.390 - 102 Y CB 37.430 - 102 Y N 123.570 - 103 N HN 8.480 - 103 N HA 4.030 - 103 N C 178.510 - 103 N CA 55.890 - 103 N CB 37.820 - 103 N N 116.320 - 104 L HN 8.010 - 104 L HA 4.580 - 104 L C 177.300 - 104 L CA 57.610 - 104 L CB 42.110 - 104 L N 123.940 - 105 A HN 9.130 - 105 A HA 3.760 - 105 A C 178.020 - 105 A CA 55.180 - 105 A CB 18.520 - 105 A N 126.770 - 106 K HN 8.200 - 106 K HA 3.510 - 106 K C 178.100 - 106 K CA 58.510 - 106 K CB 31.530 - 106 K N 116.850 - 107 c HN 7.460 - 107 c HA 4.140 - 107 c C 177.860 - 107 c CA 60.040 - 107 c CB 40.100 - 107 c N 119.250 - 108 V HN 9.030 - 108 V HA 3.390 - 108 V C 176.990 - 108 V CA 66.960 - 108 V CB 32.010 - 108 V N 123.730 - 110 E HA 3.850 - 110 E C 179.120 - 110 E CA 58.220 - 110 E CB 28.820 - 110 E CG 36.000 - 111 S HN 7.550 - 111 S HA 4.430 - 111 S C 174.400 - 111 S CA 60.560 - 111 S CB 64.610 - 111 S N 113.630 - 112 A HN 8.460 - 112 A HA 4.810 - 112 A C 173.360 - 112 A CA 50.560 - 112 A CB 19.130 - 112 A N 125.100 - 113 P HA 4.550 - 113 P C 178.510 - 113 P CA 65.800 - 114 D HN 9.600 - 114 D HA 4.550 - 114 D C 176.650 - 114 D CA 54.780 - 114 D CB 39.400 - 114 D N 114.880 - 117 F HA 4.650 - 117 F C 179.220 - 117 F CA 57.500 - 117 F CB 41.780 - 118 V HN 7.980 - 118 V HA 4.100 - 118 V C 181.040 - 118 V CA 65.650 - 118 V CB 31.780 - 118 V N 119.160 - 119 I HA 4.050 - 119 I C 178.700 - 119 I CA 62.400 - 119 I CB 40.820 - -S2 -1 0.814163002324 A -2 0.81955407264 P -3 0.836538715609 D -4 0.823827355927 W -5 0.803212027353 V -6 0.803743538218 P -7 0.824637243086 P -8 0.853521833479 E -10 0.860456173139 F -11 0.868520240212 D -12 0.868814891272 L -13 0.880083209423 V -14 0.892401352859 A -15 0.902051895434 E -16 0.902090200173 D -17 0.890101065618 K -18 0.882928660098 A -19 0.87932567113 R -20 0.882076790597 C -21 0.88349904334 M -22 0.868874239625 S -23 0.831449135609 E -24 0.786243633213 H -25 0.766396982517 G -26 0.783535491909 T -27 0.82328616134 T -28 0.859019238254 Q -29 0.879839834074 A -30 0.896293535543 Q -31 0.913153251529 I -32 0.921534051265 D -33 0.929969212811 D -34 0.92145564065 V -35 0.913964450334 D -36 0.853919006433 K -37 0.812970275554 G -38 0.787334532646 N -39 0.805033292716 L -40 0.833105534952 V -41 0.845201174011 N -42 0.845136994477 E -43 0.840778039823 P -44 0.856360023244 S -45 0.891054015197 I -46 0.918077784688 T -47 0.930138576155 C -48 0.926676889795 Y -49 0.922905029188 M -50 0.909295960627 Y -51 0.896628718123 C -52 0.889186419799 L -53 0.891106360727 L -54 0.887123416215 E -55 0.861419601357 A -56 0.827706753188 F -57 0.837605736009 S -58 0.86678592801 L -59 0.911153765788 V -60 0.882811429865 D -61 0.859792170317 D -62 0.828611069737 E -63 0.827040607053 A -64 0.769695136699 N -65 0.770407667767 V -66 0.787757164144 D -67 0.868546106213 E -68 0.898643421201 D -69 0.900986702461 I -70 0.889290225661 M -71 0.84707212807 L -72 0.77702772807 G -73 0.72359071763 L -74 0.745107088729 L -75 0.803657018012 P -76 0.870713866621 D -77 0.86696530965 Q -78 0.875251394014 L -79 0.885491464851 Q -80 0.894828268978 E -81 0.88905628102 R -82 0.882895285206 A -83 0.886518487566 Q -84 0.889601978826 S -85 0.878060193824 V -86 0.8526421674 M -87 0.842057799483 G -88 0.848618159908 K -89 0.867807479752 C -90 0.842839831943 L -91 0.817706646739 P -92 0.775539042355 T -93 0.769508808008 S -94 0.740941461987 G -95 0.768917598641 S -96 0.800914457802 D -97 0.867503639893 N -98 0.883614625474 C -99 0.875547722357 N -100 0.860104801601 K -101 0.856766992444 I -102 0.865215740897 Y -103 0.86943190119 N -104 0.859212956808 L -105 0.864228838342 A -106 0.879514010793 K -107 0.903824577761 C -108 0.910085371352 V -110 0.874300452428 E -111 0.836174641204 S -112 0.820283086258 A -113 0.825456504496 P -114 0.846640582386 D -117 0.863397165268 F -118 0.870314008079 V -119 0.867491965971 I - -pH -5.60 diff --git a/train_model/shifts/4954.tab b/train_model/shifts/4954.tab deleted file mode 100644 index 65f9b99..0000000 --- a/train_model/shifts/4954.tab +++ /dev/null @@ -1,707 +0,0 @@ -REMARK 19 P HA 4.130 55.773 34.575 -REMARK 19 P CA 65.760 55.773 34.575 -REMARK 19 P CB 31.130 55.773 34.575 -REMARK 19 P CG 27.820 55.773 34.575 -REMARK 34 D HN 7.500 56.480 34.575 -REMARK 34 D HA 4.380 56.480 34.575 -REMARK 34 D C 177.690 56.480 34.575 -REMARK 34 D CA 55.920 56.480 34.575 -REMARK 34 D CB 40.360 56.480 34.575 -REMARK 34 D N 119.310 56.480 34.575 - -DATA SEQUENCE MFTGIVQGTA KLVSIDEKPN FRTHVVELPD HMLDGLETGA SVAHNGCCLT -DATA SEQUENCE VTEINGNHVS FDLMKETLRI TNLGDLKVGD WVNVERAAKF SDEIGGH - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M HA 3.710 - 1 M CA 55.730 - 1 M CB 35.300 - 1 M CG 32.120 - 2 F HN 8.940 - 2 F HA 4.780 - 2 F C 175.180 - 2 F CA 57.170 - 2 F CB 41.470 - 2 F N 117.268 - 3 T HN 11.060 - 3 T HA 4.680 - 3 T C 177.480 - 3 T CA 62.970 - 3 T CB 71.360 - 3 T N 116.248 - 4 G HN 9.610 - 4 G HA2 3.880 - 4 G HA3 3.630 - 4 G C 173.200 - 4 G CA 44.970 - 4 G N 111.948 - 5 I HN 8.140 - 5 I HA 4.450 - 5 I C 175.640 - 5 I CA 59.140 - 5 I CB 34.960 - 5 I N 123.008 - 6 V HN 8.560 - 6 V HA 3.260 - 6 V C 177.410 - 6 V CA 64.980 - 6 V CB 32.460 - 6 V N 126.468 - 7 Q HN 7.960 - 7 Q HA 4.400 - 7 Q C 175.890 - 7 Q CA 56.300 - 7 Q CB 30.770 - 7 Q CG 35.110 - 7 Q N 125.258 - 8 G HN 7.810 - 8 G HA2 4.220 - 8 G HA3 4.220 - 8 G C 170.450 - 8 G CA 44.670 - 8 G N 107.028 - 9 T HN 8.240 - 9 T HA 5.510 - 9 T C 173.350 - 9 T CA 58.610 - 9 T CB 71.950 - 9 T N 108.878 - 10 A HN 9.180 - 10 A HA 5.090 - 10 A C 175.150 - 10 A CA 49.430 - 10 A CB 24.640 - 10 A N 121.978 - 11 K HN 7.730 - 11 K HA 3.750 - 11 K C 175.970 - 11 K CA 55.150 - 11 K CB 33.370 - 11 K CG 23.800 - 11 K N 125.248 - 12 L HN 8.680 - 12 L HA 4.350 - 12 L C 175.720 - 12 L CA 54.690 - 12 L CB 41.730 - 12 L CG 27.890 - 12 L N 127.708 - 13 V HN 8.920 - 13 V HA 4.140 - 13 V C 175.970 - 13 V CA 62.580 - 13 V CB 32.910 - 13 V N 124.638 - 14 S HN 7.500 - 14 S HA 4.400 - 14 S C 174.050 - 14 S CA 58.390 - 14 S CB 64.250 - 14 S N 112.968 - 15 I HN 8.200 - 15 I HA 4.900 - 15 I C 175.050 - 15 I CA 60.630 - 15 I CB 42.360 - 15 I N 122.798 - 16 D HN 8.950 - 16 D HA 5.080 - 16 D C 175.000 - 16 D CA 52.780 - 16 D CB 43.740 - 16 D N 127.298 - 17 E HN 8.860 - 17 E HA 4.490 - 17 E C 174.820 - 17 E CA 56.770 - 17 E CB 30.250 - 17 E CG 35.920 - 17 E N 126.068 - 18 K HN 8.290 - 18 K HA 4.640 - 18 K CA 53.870 - 18 K CB 31.260 - 18 K CG 25.430 - 18 K N 127.908 - 20 N HN 8.280 - 20 N HA 4.780 - 20 N C 174.030 - 20 N CA 52.860 - 20 N CB 39.140 - 20 N N 111.018 - 21 F HN 7.290 - 21 F HA 4.950 - 21 F C 172.120 - 21 F CA 56.680 - 21 F CB 40.370 - 21 F N 115.628 - 22 R HN 8.770 - 22 R HA 5.180 - 22 R C 174.650 - 22 R CA 54.020 - 22 R CB 35.740 - 22 R CG 27.000 - 22 R N 118.708 - 23 T HN 9.340 - 23 T HA 5.620 - 23 T C 175.020 - 23 T CA 62.220 - 23 T CB 70.990 - 23 T N 123.208 - 24 H HN 9.750 - 24 H HA 5.400 - 24 H C 173.780 - 24 H CA 53.540 - 24 H CB 32.380 - 24 H N 127.098 - 25 V HN 8.430 - 25 V HA 4.870 - 25 V C 176.300 - 25 V CA 61.110 - 25 V CB 32.180 - 25 V N 123.098 - 26 V HN 9.090 - 26 V HA 5.420 - 26 V C 173.680 - 26 V CA 57.060 - 26 V CB 34.400 - 26 V N 118.908 - 27 E HN 8.720 - 27 E HA 5.080 - 27 E C 176.320 - 27 E CA 54.080 - 27 E CB 31.020 - 27 E CG 36.980 - 27 E N 124.438 - 28 L HN 8.580 - 28 L HA 4.610 - 28 L CA 52.250 - 28 L CB 42.330 - 28 L CG 27.130 - 28 L N 127.918 - 29 P HA 4.580 - 29 P CA 62.020 - 29 P CB 32.710 - 29 P CG 27.740 - 30 D HN 8.720 - 30 D HA 4.200 - 30 D C 178.970 - 30 D CA 57.650 - 30 D CB 40.460 - 30 D N 121.568 - 31 H HN 8.190 - 31 H HA 4.560 - 31 H C 174.700 - 31 H CA 57.890 - 31 H CB 29.440 - 31 H N 114.818 - 32 M HN 7.350 - 32 M HA 4.370 - 32 M C 175.560 - 32 M CA 56.100 - 32 M CB 34.050 - 32 M CG 32.880 - 32 M N 118.088 - 33 L HN 7.240 - 33 L HA 4.060 - 33 L C 178.500 - 33 L CA 55.850 - 33 L CB 42.360 - 33 L CG 26.430 - 33 L N 117.678 - 35 G HN 9.190 - 35 G HA2 4.220 - 35 G HA3 3.790 - 35 G C 173.220 - 35 G CA 45.800 - 35 G N 117.158 - 36 L HN 7.690 - 36 L HA 4.100 - 36 L C 174.710 - 36 L CA 55.420 - 36 L CB 42.260 - 36 L CG 26.710 - 36 L N 123.708 - 37 E HN 7.290 - 37 E HA 4.710 - 37 E C 175.920 - 37 E CA 53.920 - 37 E CB 33.870 - 37 E CG 35.640 - 37 E N 124.028 - 38 T HN 8.660 - 38 T HA 3.570 - 38 T C 175.370 - 38 T CA 64.430 - 38 T CB 68.110 - 38 T N 114.818 - 39 G HN 8.880 - 39 G HA2 4.530 - 39 G HA3 3.560 - 39 G C 174.220 - 39 G CA 44.790 - 39 G N 113.268 - 40 A HN 7.770 - 40 A HA 4.530 - 40 A C 176.970 - 40 A CA 52.260 - 40 A CB 20.420 - 40 A N 123.618 - 41 S HN 8.830 - 41 S HA 5.400 - 41 S C 174.640 - 41 S CA 58.330 - 41 S CB 65.260 - 41 S N 116.448 - 42 V HN 9.320 - 42 V HA 4.660 - 42 V C 174.380 - 42 V CA 60.840 - 42 V CB 36.560 - 42 V N 123.818 - 43 A HN 8.900 - 43 A HA 4.380 - 43 A C 177.460 - 43 A CA 50.480 - 43 A CB 17.300 - 43 A N 130.988 - 44 H HN 8.590 - 44 H HA 4.850 - 44 H C 175.500 - 44 H CA 53.060 - 44 H CB 33.500 - 44 H N 123.008 - 45 N HN 10.260 - 45 N HA 4.320 - 45 N C 176.180 - 45 N CA 52.780 - 45 N CB 36.820 - 45 N N 123.708 - 46 G HN 8.790 - 46 G HA2 3.720 - 46 G HA3 2.990 - 46 G C 173.420 - 46 G CA 44.510 - 47 C HN 7.520 - 47 C HA 4.550 - 47 C C 174.160 - 47 C CA 55.750 - 47 C CB 27.430 - 47 C N 118.498 - 48 C HN 10.290 - 48 C HA 3.290 - 48 C C 172.460 - 48 C CA 61.910 - 48 C CB 27.090 - 48 C N 132.008 - 49 L HN 8.110 - 49 L HA 3.780 - 49 L C 174.550 - 49 L CA 53.030 - 49 L CB 47.230 - 49 L CG 25.190 - 49 L N 129.548 - 50 T HN 8.360 - 50 T HA 5.100 - 50 T C 175.090 - 50 T CA 62.450 - 50 T CB 70.620 - 50 T N 116.248 - 51 V HN 9.430 - 51 V HA 3.170 - 51 V C 178.060 - 51 V CA 62.890 - 51 V CB 32.790 - 51 V N 128.528 - 52 T HN 8.970 - 52 T HA 4.430 - 52 T C 175.010 - 52 T CA 61.900 - 52 T CB 68.270 - 52 T N 122.178 - 53 E HN 6.960 - 53 E HA 4.380 - 53 E C 173.600 - 53 E CA 55.610 - 53 E CB 32.800 - 53 E CG 36.170 - 53 E N 120.748 - 54 I HN 8.660 - 54 I HA 4.250 - 54 I C 174.320 - 54 I CA 61.520 - 54 I CB 41.270 - 54 I N 123.818 - 55 N HN 8.730 - 55 N HA 4.960 - 55 N C 174.280 - 55 N CA 51.750 - 55 N CB 39.790 - 55 N N 126.888 - 56 G HN 9.140 - 56 G HA2 3.960 - 56 G HA3 3.530 - 56 G C 173.530 - 56 G CA 47.150 - 56 G N 117.068 - 57 N HN 8.340 - 57 N HA 4.700 - 57 N C 174.270 - 57 N CA 52.320 - 57 N CB 37.640 - 57 N N 123.718 - 58 H HN 8.280 - 58 H HA 5.250 - 58 H C 175.200 - 58 H CA 54.500 - 58 H CB 30.310 - 58 H N 119.928 - 59 V HN 9.530 - 59 V HA 4.670 - 59 V C 174.270 - 59 V CA 61.480 - 59 V CB 34.410 - 59 V N 128.938 - 60 S HN 8.690 - 60 S HA 5.530 - 60 S C 172.460 - 60 S CA 58.330 - 60 S CB 64.160 - 60 S N 124.438 - 61 F HN 8.600 - 61 F HA 4.750 - 61 F C 172.500 - 61 F CA 56.710 - 61 F CB 44.340 - 61 F N 118.498 - 62 D HN 10.030 - 62 D HA 5.530 - 62 D C 175.690 - 62 D CA 53.720 - 62 D CB 41.890 - 62 D N 124.228 - 63 L HN 9.810 - 63 L HA 4.910 - 63 L C 174.990 - 63 L CA 55.330 - 63 L CB 42.020 - 63 L CG 29.870 - 63 L N 126.078 - 64 M HN 8.640 - 64 M HA 4.760 - 64 M C 177.280 - 64 M CA 54.090 - 64 M CB 33.020 - 64 M CG 33.370 - 64 M N 120.138 - 65 K HN 8.450 - 65 K HA 3.860 - 65 K C 179.170 - 65 K CA 60.390 - 65 K CB 32.290 - 65 K CG 24.670 - 65 K N 120.338 - 66 E HN 9.080 - 66 E HA 4.230 - 66 E C 178.500 - 66 E CA 59.670 - 66 E CB 28.880 - 66 E CG 36.050 - 66 E N 119.208 - 67 T HN 7.310 - 67 T HA 3.710 - 67 T C 176.800 - 67 T CA 66.040 - 67 T CB 68.570 - 67 T N 117.158 - 68 L HN 7.880 - 68 L HA 3.760 - 68 L C 176.450 - 68 L CA 56.940 - 68 L CB 40.940 - 68 L CG 26.420 - 68 L N 122.598 - 69 R HN 7.730 - 69 R HA 4.160 - 69 R C 178.140 - 69 R CA 57.850 - 69 R CB 31.170 - 69 R CG 27.280 - 69 R N 117.268 - 70 I HN 7.660 - 70 I HA 4.080 - 70 I C 175.520 - 70 I CA 62.440 - 70 I CB 40.120 - 70 I N 115.018 - 71 T HN 7.160 - 71 T HA 4.630 - 71 T C 174.260 - 71 T CA 60.250 - 71 T CB 72.920 - 71 T N 131.698 - 72 N HN 9.270 - 72 N HA 4.780 - 72 N C 178.890 - 72 N CA 51.760 - 72 N CB 38.040 - 72 N N 117.068 - 73 L HN 8.070 - 73 L HA 3.990 - 73 L C 178.800 - 73 L CA 57.650 - 73 L CB 41.630 - 73 L CG 28.540 - 73 L N 117.678 - 74 G HN 8.530 - 74 G HA2 3.870 - 74 G HA3 3.790 - 74 G C 174.030 - 74 G CA 45.870 - 74 G N 105.088 - 75 D HN 7.360 - 75 D HA 4.770 - 75 D C 176.580 - 75 D CA 53.780 - 75 D CB 41.570 - 75 D N 118.088 - 76 L HN 6.920 - 76 L HA 4.210 - 76 L C 175.450 - 76 L CA 55.140 - 76 L CB 43.340 - 76 L CG 26.800 - 76 L N 119.728 - 77 K HN 8.800 - 77 K HA 4.350 - 77 K C 175.810 - 77 K CA 53.330 - 77 K CB 35.130 - 77 K CG 27.160 - 77 K N 120.548 - 78 V HN 8.310 - 78 V HA 3.070 - 78 V C 177.460 - 78 V CA 65.830 - 78 V CB 30.890 - 78 V N 120.628 - 79 G HN 9.040 - 79 G HA2 4.340 - 79 G HA3 3.070 - 79 G C 173.710 - 79 G CA 44.340 - 79 G N 116.918 - 80 D HN 7.980 - 80 D HA 4.670 - 80 D C 174.570 - 80 D CA 54.480 - 80 D CB 42.020 - 80 D N 121.158 - 81 W HN 8.590 - 81 W HA 5.060 - 81 W C 177.360 - 81 W CA 55.810 - 81 W CB 30.920 - 81 W N 117.878 - 82 V HN 9.310 - 82 V HA 4.220 - 82 V C 175.960 - 82 V CA 59.280 - 82 V CB 34.620 - 82 V N 119.118 - 83 N HN 8.140 - 83 N HA 4.950 - 83 N C 176.460 - 83 N CA 53.070 - 83 N CB 38.830 - 83 N N 124.018 - 84 V HN 8.680 - 84 V HA 5.750 - 84 V C 174.820 - 84 V CA 58.490 - 84 V CB 36.580 - 84 V N 115.428 - 85 E HN 7.360 - 85 E HA 4.350 - 85 E C 175.160 - 85 E CA 55.760 - 85 E CB 33.810 - 85 E CG 35.270 - 85 E N 120.748 - 86 R HN 9.040 - 86 R HA 4.640 - 86 R C 173.200 - 86 R CA 56.250 - 86 R CB 30.930 - 86 R CG 27.600 - 86 R N 128.218 - 87 A HN 7.920 - 87 A HA 3.790 - 87 A C 177.520 - 87 A CA 52.630 - 87 A CB 19.120 - 87 A N 123.818 - 88 A HN 8.420 - 88 A HA 4.230 - 88 A C 177.160 - 88 A CA 51.810 - 88 A CB 19.400 - 88 A N 125.258 - 89 K HN 8.370 - 89 K HA 4.250 - 89 K C 176.140 - 89 K CA 56.050 - 89 K CB 33.140 - 89 K CG 24.510 - 89 K N 121.778 - 90 F HN 8.360 - 90 F HA 4.620 - 90 F C 175.700 - 90 F CA 57.420 - 90 F CB 39.640 - 90 F N 122.388 - 91 S HN 8.240 - 91 S HA 4.380 - 91 S C 174.050 - 91 S CA 57.710 - 91 S CB 63.490 - 91 S N 117.268 - 92 D HN 8.300 - 92 D HA 4.590 - 92 D C 176.200 - 92 D CA 54.500 - 92 D CB 41.180 - 92 D N 122.588 - 93 E HN 8.290 - 93 E HA 4.230 - 93 E C 176.650 - 93 E CA 56.570 - 93 E CB 30.110 - 93 E CG 36.130 - 93 E N 120.748 - 94 I HN 8.140 - 94 I HA 4.120 - 94 I C 176.880 - 94 I CA 61.410 - 94 I CB 38.470 - 94 I N 121.868 - 95 G HN 8.440 - 95 G HA2 4.140 - 95 G HA3 3.910 - 95 G C 174.440 - 95 G CA 45.120 - 95 G N 112.658 - 96 G HN 8.230 - 96 G HA2 3.880 - 96 G HA3 3.880 - 96 G C 173.200 - 96 G CA 45.030 - 96 G N 109.178 - 97 H HN 7.890 - 97 H HA 4.360 - 97 H C 176.620 - 97 H CA 56.850 - 97 H CB 30.310 - 97 H N 123.448 - -S2 -1 0.825521473723 M -2 0.824079310809 F -3 0.833970515304 T -4 0.83136381095 G -5 0.827801378962 I -6 0.820776386183 V -7 0.823179146664 Q -8 0.854265820189 G -9 0.886905360924 T -10 0.898495880859 A -11 0.83521250371 K -12 0.754182055699 L -13 0.717310529337 V -14 0.727763985632 S -15 0.765193365966 I -16 0.76435078294 D -17 0.754592206037 E -18 0.742626425437 K -20 0.813935361982 N -21 0.874467426404 F -22 0.905172155571 R -23 0.907191883748 T -24 0.906587248166 H -25 0.904781821996 V -26 0.911040254549 V -27 0.883509342595 E -28 0.876155956158 L -29 0.865789705203 P -30 0.871940233056 D -31 0.828804837796 H -32 0.797222423054 M -33 0.779989013882 L -35 0.800903085766 G -36 0.815442869928 L -37 0.831726413745 E -38 0.823992799003 T -39 0.794681755325 G -40 0.789711034631 A -41 0.804183422242 S -42 0.834722605502 V -43 0.831743895503 A -44 0.83319990735 H -45 0.825143481422 N -46 0.850662675584 G -47 0.874031897195 C -48 0.908527306127 C -49 0.907468604305 L -50 0.877216071802 T -51 0.848549263202 V -52 0.797143216096 T -53 0.781011939393 E -54 0.768887380507 I -55 0.785256153382 N -56 0.785965113446 G -57 0.797116262179 N -58 0.824407329608 H -59 0.861767472743 V -60 0.882493155154 S -61 0.88625379527 F -62 0.876853055642 D -63 0.872951378312 L -64 0.868599399537 M -65 0.883773552398 K -66 0.890873026066 E -67 0.89292070436 T -68 0.860527275116 L -69 0.843556760023 R -70 0.837643486734 I -71 0.85493878552 T -72 0.836678289568 N -73 0.790751236467 L -74 0.74093615418 G -75 0.740093868465 D -76 0.778980031823 L -77 0.833877900059 K -78 0.85618460414 V -79 0.846769504251 G -80 0.831956766735 D -81 0.82222537952 W -82 0.844972940931 V -83 0.864801961749 N -84 0.891361442289 V -85 0.843737148179 E -86 0.789902756113 R -87 0.655174374009 A -88 0.514490143973 A -89 0.421730066072 K -90 0.435771312288 F -91 0.507954631929 S -92 0.563347744936 D -93 0.430039028825 E -94 0.298363826983 I -95 0.160358690759 G -96 0.0995974339398 G -97 0.0617421670182 H - -pH -7.30 diff --git a/train_model/shifts/4965.tab b/train_model/shifts/4965.tab deleted file mode 100644 index da8c944..0000000 --- a/train_model/shifts/4965.tab +++ /dev/null @@ -1,1057 +0,0 @@ - -DATA SEQUENCE MKKVVAVVKL QLPAGKATPA PPVGPALGQH GANIMEFVKA FNAATANMGD -DATA SEQUENCE AIVPVEITIY ADRSFTFVTK TPPASYLIRK AAGLEKGAHK PGREKVGRIT -DATA SEQUENCE WEQVLEIAKQ KMPDLNTTDL EAAARMIAGS ARSMGVEVVG APEVKDA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M HA 4.040 - 1 M C 175.250 - 1 M CA 63.760 - 1 M CB 33.450 - 1 M CG 31.130 - 2 K HA 4.350 - 2 K C 175.490 - 2 K CA 56.400 - 2 K CB 34.060 - 2 K CG 25.150 - 3 K HN 8.610 - 3 K HA 4.370 - 3 K C 175.940 - 3 K CA 56.360 - 3 K CB 33.620 - 3 K CG 24.860 - 3 K N 124.052 - 4 V HN 8.690 - 4 V HA 3.760 - 4 V C 177.010 - 4 V CA 63.960 - 4 V CB 33.260 - 4 V N 128.002 - 5 V HN 9.180 - 5 V HA 4.340 - 5 V C 175.450 - 5 V CA 62.090 - 5 V CB 32.890 - 5 V N 123.702 - 6 A HN 7.560 - 6 A HA 4.310 - 6 A C 174.190 - 6 A CA 52.290 - 6 A CB 21.430 - 6 A N 122.162 - 7 V HN 8.030 - 7 V HA 4.820 - 7 V C 175.910 - 7 V CA 61.670 - 7 V CB 33.610 - 7 V N 120.202 - 8 V HN 9.460 - 8 V HA 4.230 - 8 V C 174.290 - 8 V CA 60.990 - 8 V CB 34.750 - 8 V N 129.622 - 9 K HN 8.650 - 9 K HA 5.220 - 9 K C 175.420 - 9 K CA 55.500 - 9 K CB 33.520 - 9 K CG 25.580 - 9 K N 128.122 - 10 L HN 8.470 - 10 L HA 4.760 - 10 L C 175.360 - 10 L CA 52.950 - 10 L CB 47.100 - 10 L CG 26.700 - 10 L N 122.532 - 11 Q HN 8.380 - 11 Q HA 4.960 - 11 Q C 174.810 - 11 Q CA 55.390 - 11 Q CB 29.660 - 11 Q CG 33.680 - 11 Q N 120.732 - 12 L HN 8.270 - 12 L HA 4.990 - 12 L CA 51.120 - 12 L CB 45.610 - 12 L CG 26.140 - 12 L N 123.362 - 13 P HA 4.720 - 13 P C 176.510 - 13 P CA 62.130 - 13 P CB 31.510 - 13 P CG 27.380 - 14 A HN 8.750 - 14 A HA 3.890 - 14 A C 179.070 - 14 A CA 53.710 - 14 A CB 18.930 - 14 A N 127.812 - 15 G HN 8.650 - 15 G HA3 4.040 - 15 G HA2 3.580 - 15 G C 174.440 - 15 G CA 46.060 - 15 G N 109.582 - 17 A HN 9.860 - 17 A HA 4.460 - 17 A C 177.140 - 17 A CA 53.320 - 17 A CB 19.570 - 17 A N 125.762 - 18 T HN 7.870 - 18 T HA 4.840 - 18 T C 172.100 - 18 T CA 59.290 - 18 T CB 69.950 - 18 T N 111.902 - 19 P HA 4.100 - 19 P C 176.030 - 19 P CA 63.510 - 19 P CB 32.350 - 19 P CG 27.960 - 20 A HN 7.340 - 20 A HA 4.450 - 20 A C 175.060 - 20 A CA 51.460 - 20 A CB 17.120 - 20 A N 121.912 - 22 P HA 4.530 - 22 P C 176.920 - 22 P CA 64.100 - 22 P CB 35.210 - 22 P CG 24.780 - 23 V HN 8.140 - 23 V HA 3.190 - 23 V C 177.270 - 23 V CA 67.400 - 23 V CB 31.730 - 23 V N 127.422 - 24 G HN 6.770 - 24 G HA3 4.130 - 24 G HA2 3.720 - 24 G C 174.800 - 24 G CA 49.090 - 24 G N 103.212 - 25 P HA 4.280 - 25 P C 178.720 - 25 P CA 64.560 - 25 P CB 31.870 - 25 P CG 27.910 - 26 A HN 6.930 - 26 A HA 4.150 - 26 A C 178.660 - 26 A CA 54.560 - 26 A CB 18.850 - 26 A N 117.652 - 27 L HN 7.610 - 27 L HA 4.130 - 27 L C 179.910 - 27 L CA 56.910 - 27 L CB 42.270 - 27 L CG 29.470 - 27 L N 114.712 - 28 G HN 8.840 - 28 G HA3 4.070 - 28 G HA2 3.950 - 28 G C 177.730 - 28 G CA 47.050 - 28 G N 109.772 - 29 Q HN 7.430 - 29 Q HA 4.040 - 29 Q C 175.780 - 29 Q CA 57.830 - 29 Q CB 27.950 - 29 Q CG 32.530 - 29 Q N 119.302 - 30 H HN 6.780 - 30 H HA 4.820 - 30 H C 175.350 - 30 H CA 55.090 - 30 H CB 32.910 - 30 H N 114.972 - 31 G HN 7.750 - 31 G HA3 4.090 - 31 G HA2 3.910 - 31 G C 173.940 - 31 G CA 46.000 - 31 G N 106.492 - 32 A HN 7.110 - 32 A HA 4.630 - 32 A C 176.110 - 32 A CA 51.340 - 32 A CB 19.820 - 32 A N 120.562 - 33 N HN 9.310 - 33 N HA 4.580 - 33 N C 174.760 - 33 N CA 53.790 - 33 N CB 37.810 - 33 N CG 177.500 - 33 N N 120.342 - 34 I HN 7.920 - 34 I HA 3.320 - 34 I C 177.500 - 34 I CA 65.500 - 34 I CB 39.250 - 34 I N 127.732 - 35 M HN 8.280 - 35 M HA 4.340 - 35 M C 179.280 - 35 M CA 57.090 - 35 M CB 30.240 - 35 M CG 32.430 - 35 M N 116.982 - 36 E HN 8.030 - 36 E HA 4.100 - 36 E C 179.860 - 36 E CA 59.270 - 36 E CB 29.550 - 36 E CG 36.370 - 36 E N 120.372 - 37 F HN 7.840 - 37 F HA 3.980 - 37 F C 175.150 - 37 F CA 62.270 - 37 F CB 37.670 - 37 F N 120.432 - 38 V HN 8.400 - 38 V HA 2.690 - 38 V C 177.060 - 38 V CA 67.320 - 38 V CB 31.720 - 38 V N 120.272 - 39 K HN 7.920 - 39 K HA 3.960 - 39 K C 179.700 - 39 K CA 59.610 - 39 K CB 32.790 - 39 K CG 25.110 - 39 K N 117.052 - 40 A HN 7.880 - 40 A HA 4.280 - 40 A C 181.110 - 40 A CA 55.040 - 40 A CB 19.110 - 40 A N 122.642 - 41 F HN 9.100 - 41 F HA 3.600 - 41 F C 178.970 - 41 F CA 61.950 - 41 F CB 38.330 - 41 F N 122.232 - 42 N HN 8.590 - 42 N HA 4.170 - 42 N C 177.580 - 42 N CA 55.780 - 42 N CB 36.040 - 42 N CG 174.510 - 42 N N 122.602 - 43 A HN 7.740 - 43 A HA 4.230 - 43 A C 180.290 - 43 A CA 54.810 - 43 A CB 18.180 - 43 A N 121.542 - 44 A HN 7.820 - 44 A HA 4.300 - 44 A C 179.550 - 44 A CA 54.250 - 44 A CB 18.950 - 44 A N 119.262 - 45 T HN 7.380 - 45 T HA 4.460 - 45 T C 174.910 - 45 T CA 60.970 - 45 T CB 69.600 - 45 T N 104.382 - 46 A HN 7.020 - 46 A HA 3.960 - 46 A C 178.110 - 46 A CA 54.780 - 46 A CB 19.100 - 46 A N 124.862 - 47 N HN 8.520 - 47 N HA 4.890 - 47 N C 175.750 - 47 N CA 53.070 - 47 N CB 38.080 - 47 N CG 177.540 - 47 N N 113.572 - 48 M HN 7.710 - 48 M HA 4.380 - 48 M C 175.760 - 48 M CA 56.220 - 48 M CB 32.980 - 48 M N 117.762 - 49 G HN 8.100 - 49 G HA3 3.920 - 49 G HA2 3.720 - 49 G C 173.700 - 49 G CA 46.300 - 49 G N 109.182 - 50 D HN 8.400 - 50 D HA 4.880 - 50 D C 175.460 - 50 D CA 53.520 - 50 D CB 40.290 - 50 D CG 181.090 - 50 D N 123.352 - 51 A HN 7.400 - 51 A HA 4.160 - 51 A C 175.810 - 51 A CA 52.310 - 51 A CB 20.310 - 51 A N 123.662 - 52 I HN 7.820 - 52 I HA 4.330 - 52 I C 175.970 - 52 I CA 59.840 - 52 I CB 36.880 - 52 I N 121.902 - 53 V HN 9.440 - 53 V HA 4.640 - 53 V C 173.600 - 53 V CA 59.180 - 53 V CB 34.740 - 53 V N 128.722 - 54 P HA 5.040 - 54 P C 176.110 - 54 P CA 61.910 - 54 P CB 31.750 - 54 P CG 27.900 - 55 V HN 9.240 - 55 V HA 5.320 - 55 V C 173.220 - 55 V CA 59.000 - 55 V CB 35.710 - 55 V N 122.812 - 56 E HN 8.670 - 56 E HA 5.170 - 56 E C 176.500 - 56 E CA 54.720 - 56 E CB 31.840 - 56 E CG 36.700 - 56 E N 126.672 - 57 I HN 10.020 - 57 I HA 4.810 - 57 I C 174.660 - 57 I CA 60.990 - 57 I CB 40.530 - 57 I N 131.862 - 58 T HN 9.450 - 58 T HA 4.570 - 58 T C 172.280 - 58 T CA 63.260 - 58 T CB 69.490 - 58 T N 126.862 - 59 I HN 8.770 - 59 I HA 4.700 - 59 I C 175.460 - 59 I CA 59.940 - 59 I CB 39.500 - 59 I N 125.862 - 60 Y HN 8.700 - 60 Y HA 5.370 - 60 Y C 178.540 - 60 Y CA 57.620 - 60 Y CB 40.430 - 60 Y N 126.732 - 61 A HN 8.890 - 61 A HA 4.120 - 61 A C 177.280 - 61 A CA 54.890 - 61 A CB 18.760 - 61 A N 123.272 - 62 D HN 7.790 - 62 D HA 4.630 - 62 D C 176.510 - 62 D CA 53.360 - 62 D CB 39.450 - 62 D N 116.272 - 63 R HN 8.490 - 63 R HA 3.830 - 63 R C 175.070 - 63 R CA 59.130 - 63 R CB 26.880 - 63 R CG 28.040 - 63 R N 113.232 - 64 S HN 8.070 - 64 S HA 4.470 - 64 S C 172.080 - 64 S CA 59.030 - 64 S CB 64.970 - 64 S N 115.232 - 65 F HN 7.930 - 65 F HA 6.410 - 65 F C 175.430 - 65 F CA 56.280 - 65 F CB 43.450 - 65 F N 112.192 - 66 T HN 9.360 - 66 T HA 4.840 - 66 T C 173.180 - 66 T CA 60.570 - 66 T CB 72.700 - 66 T N 112.852 - 67 F HN 8.980 - 67 F HA 6.060 - 67 F C 172.870 - 67 F CA 56.360 - 67 F CB 43.530 - 67 F N 117.152 - 68 V HN 8.580 - 68 V HA 4.670 - 68 V C 175.570 - 68 V CA 60.150 - 68 V CB 35.830 - 68 V N 117.492 - 69 T HN 8.720 - 69 T HA 5.200 - 69 T C 174.270 - 69 T CA 60.010 - 69 T CB 69.990 - 69 T N 116.952 - 70 K HN 8.190 - 70 K HA 4.790 - 70 K C 175.880 - 70 K CA 54.300 - 70 K CB 33.360 - 70 K CG 24.510 - 70 K N 122.782 - 71 T HN 8.230 - 71 T HA 4.610 - 71 T C 172.750 - 71 T CA 60.260 - 71 T CB 69.360 - 71 T N 114.912 - 73 P HA 4.470 - 73 P C 177.210 - 73 P CA 62.830 - 73 P CB 32.390 - 73 P CG 27.880 - 74 A HN 9.360 - 74 A HA 3.860 - 74 A C 178.730 - 74 A CA 55.580 - 74 A CB 17.730 - 74 A N 124.952 - 75 S HN 8.670 - 75 S HA 3.950 - 75 S C 175.820 - 75 S CA 61.710 - 75 S CB 61.570 - 75 S N 111.132 - 76 Y HN 7.030 - 76 Y HA 4.170 - 76 Y C 176.830 - 76 Y CA 61.030 - 76 Y CB 38.320 - 76 Y N 122.602 - 77 L HN 7.550 - 77 L HA 3.830 - 77 L C 180.400 - 77 L CA 57.730 - 77 L CB 42.270 - 77 L CG 27.420 - 77 L N 118.882 - 78 I HN 8.750 - 78 I HA 3.370 - 78 I C 176.680 - 78 I CA 65.660 - 78 I CB 38.430 - 78 I N 120.982 - 79 R HN 7.850 - 79 R HA 3.620 - 79 R C 178.550 - 79 R CA 60.930 - 79 R CB 30.320 - 79 R CG 29.090 - 79 R N 118.672 - 80 K HN 8.230 - 80 K HA 3.930 - 80 K C 180.000 - 80 K CA 58.820 - 80 K CB 32.190 - 80 K CG 24.120 - 80 K N 119.472 - 81 A HN 7.880 - 81 A HA 4.100 - 81 A C 178.290 - 81 A CA 55.000 - 81 A CB 18.200 - 81 A N 123.892 - 82 A HN 7.970 - 82 A HA 4.520 - 82 A C 177.320 - 82 A CA 51.750 - 82 A CB 20.130 - 82 A N 117.122 - 83 G HN 7.720 - 83 G HA3 4.030 - 83 G C 175.050 - 83 G CA 46.500 - 83 G N 107.152 - 84 L HN 8.060 - 84 L HA 4.350 - 84 L C 177.170 - 84 L CA 54.740 - 84 L CB 42.700 - 84 L CG 26.800 - 84 L N 118.442 - 85 E HN 8.090 - 85 E HA 4.340 - 85 E C 176.270 - 85 E CA 55.880 - 85 E CB 30.470 - 85 E CG 36.080 - 85 E N 120.692 - 86 K HN 8.420 - 86 K HA 4.240 - 86 K C 177.130 - 86 K CA 57.160 - 86 K CB 32.750 - 86 K CG 24.650 - 86 K N 122.932 - 87 G HN 8.420 - 87 G HA3 4.010 - 87 G HA2 3.920 - 87 G C 173.670 - 87 G CA 45.260 - 87 G N 110.842 - 88 A HN 8.100 - 88 A HA 4.310 - 88 A C 177.380 - 88 A CA 52.320 - 88 A CB 19.430 - 88 A N 123.922 - 89 H HN 8.350 - 89 H HA 4.650 - 89 H C 174.760 - 89 H CA 55.920 - 89 H CB 30.490 - 89 H N 119.212 - 90 K HN 8.300 - 90 K HA 4.610 - 90 K C 174.140 - 90 K CA 54.030 - 90 K CB 32.760 - 90 K CG 24.840 - 90 K N 125.042 - 91 P HA 4.430 - 91 P C 177.430 - 91 P CA 63.490 - 91 P CB 32.180 - 91 P CG 27.400 - 92 G HN 8.570 - 92 G HA3 4.080 - 92 G HA2 3.980 - 92 G C 174.420 - 92 G CA 45.450 - 92 G N 110.422 - 93 R HN 8.230 - 93 R HA 4.360 - 93 R C 176.520 - 93 R CA 56.290 - 93 R CB 30.610 - 93 R CG 26.960 - 93 R N 120.862 - 94 E HN 8.530 - 94 E HA 4.270 - 94 E C 176.330 - 94 E CA 56.950 - 94 E CB 30.270 - 94 E CG 36.360 - 94 E N 121.452 - 95 K HN 8.330 - 95 K HA 4.370 - 95 K C 176.210 - 95 K CA 56.160 - 95 K CB 33.130 - 95 K CG 24.750 - 95 K N 121.732 - 96 V HN 8.130 - 96 V HA 4.220 - 96 V C 176.750 - 96 V CA 62.520 - 96 V CB 32.840 - 96 V N 121.192 - 97 G HN 8.900 - 97 G HA3 4.080 - 97 G HA2 3.900 - 97 G C 172.200 - 97 G CA 45.540 - 97 G N 111.242 - 98 R HN 8.220 - 98 R HA 5.490 - 98 R C 174.280 - 98 R CA 54.680 - 98 R CB 34.110 - 98 R CG 26.990 - 98 R N 122.022 - 99 I HN 8.970 - 99 I HA 4.970 - 99 I C 173.970 - 99 I CA 58.990 - 99 I CB 42.410 - 99 I N 118.062 - 100 T HN 9.030 - 100 T HA 5.150 - 100 T C 176.960 - 100 T CA 60.230 - 100 T CB 71.540 - 100 T N 114.162 - 101 W HN 8.580 - 101 W HA 4.340 - 101 W C 176.700 - 101 W CA 59.700 - 101 W CB 29.850 - 101 W N 122.782 - 102 E HN 8.560 - 102 E HA 3.850 - 102 E C 179.830 - 102 E CA 60.890 - 102 E CB 29.050 - 102 E CG 37.240 - 102 E N 116.792 - 103 Q HN 7.740 - 103 Q HA 4.050 - 103 Q C 179.060 - 103 Q CA 59.250 - 103 Q CB 29.590 - 103 Q CG 35.500 - 103 Q N 119.592 - 104 V HN 8.130 - 104 V HA 3.130 - 104 V C 177.590 - 104 V CA 67.340 - 104 V CB 30.110 - 104 V N 122.062 - 105 L HN 8.170 - 105 L HA 3.540 - 105 L C 179.000 - 105 L CA 58.010 - 105 L CB 42.030 - 105 L CG 26.430 - 105 L N 119.762 - 106 E HN 7.490 - 106 E HA 3.950 - 106 E C 179.700 - 106 E CA 59.430 - 106 E CB 29.700 - 106 E CG 36.020 - 106 E N 119.092 - 107 I HN 7.910 - 107 I HA 3.660 - 107 I C 177.600 - 107 I CA 65.480 - 107 I CB 38.330 - 107 I N 121.522 - 108 A HN 8.930 - 108 A HA 3.540 - 108 A C 178.490 - 108 A CA 55.710 - 108 A CB 17.400 - 108 A N 122.672 - 109 K HN 8.050 - 109 K HA 3.870 - 109 K C 179.200 - 109 K CA 59.960 - 109 K CB 32.810 - 109 K CG 25.910 - 109 K N 116.002 - 110 Q HN 7.440 - 110 Q HA 4.130 - 110 Q C 177.980 - 110 Q CA 58.270 - 110 Q CB 29.610 - 110 Q CG 34.500 - 110 Q N 116.392 - 111 K HN 8.040 - 111 K HA 4.550 - 111 K C 176.630 - 111 K CA 53.290 - 111 K CB 30.700 - 111 K CG 23.450 - 111 K N 114.252 - 112 M HN 7.750 - 112 M HA 4.020 - 112 M C 174.480 - 112 M CA 61.830 - 112 M CB 31.060 - 112 M CG 32.950 - 112 M N 121.842 - 113 P HA 4.450 - 113 P C 178.760 - 113 P CA 66.050 - 113 P CB 31.230 - 113 P CG 28.290 - 114 D HN 7.870 - 114 D HA 4.670 - 114 D C 177.140 - 114 D CA 55.410 - 114 D CB 41.620 - 114 D CG 179.660 - 114 D N 116.482 - 115 L HN 7.930 - 115 L HA 4.390 - 115 L C 176.360 - 115 L CA 54.770 - 115 L CB 42.650 - 115 L CG 25.880 - 115 L N 120.222 - 116 N HN 8.160 - 116 N HA 4.450 - 116 N C 173.830 - 116 N CA 53.860 - 116 N CB 37.290 - 116 N CG 178.140 - 116 N N 116.272 - 117 T HN 7.480 - 117 T HA 4.730 - 117 T C 172.570 - 117 T CA 60.360 - 117 T CB 69.360 - 117 T N 111.172 - 118 T HN 8.120 - 118 T HA 4.540 - 118 T C 173.910 - 118 T CA 61.630 - 118 T CB 69.130 - 118 T N 114.472 - 119 D HN 8.410 - 119 D HA 4.760 - 119 D C 175.290 - 119 D CA 53.030 - 119 D CB 42.390 - 119 D N 125.422 - 120 L HN 8.720 - 120 L HA 4.080 - 120 L C 177.950 - 120 L CA 58.200 - 120 L CB 41.860 - 120 L CG 27.110 - 120 L N 128.812 - 121 E HN 8.100 - 121 E HA 4.000 - 121 E C 179.300 - 121 E CA 60.070 - 121 E CB 28.900 - 121 E CG 36.780 - 121 E N 118.132 - 122 A HN 7.770 - 122 A HA 4.110 - 122 A C 181.180 - 122 A CA 54.910 - 122 A CB 18.050 - 122 A N 122.912 - 123 A HN 8.440 - 123 A HA 4.110 - 123 A C 179.020 - 123 A CA 54.960 - 123 A CB 18.940 - 123 A N 122.372 - 124 A HN 8.930 - 124 A HA 3.540 - 124 A C 179.090 - 124 A CA 55.410 - 124 A CB 18.540 - 124 A N 121.872 - 125 R HN 8.080 - 125 R HA 4.200 - 125 R C 180.500 - 125 R CA 60.330 - 125 R CB 30.000 - 125 R CG 28.660 - 125 R N 117.442 - 126 M HN 7.960 - 126 M HA 4.230 - 126 M C 179.480 - 126 M CA 59.530 - 126 M CB 32.580 - 126 M CG 32.550 - 126 M N 121.482 - 127 I HN 8.370 - 127 I HA 3.730 - 127 I C 177.960 - 127 I CA 61.820 - 127 I CB 34.710 - 127 I N 122.212 - 128 A HN 9.070 - 128 A HA 3.970 - 128 A C 179.740 - 128 A CA 55.550 - 128 A CB 18.430 - 128 A N 123.222 - 129 G HN 8.220 - 129 G HA3 4.030 - 129 G HA2 3.930 - 129 G C 177.210 - 129 G CA 47.210 - 129 G N 105.992 - 130 S HN 8.190 - 130 S HA 4.260 - 130 S C 176.950 - 130 S CA 62.300 - 130 S CB 62.390 - 130 S N 120.972 - 131 A HN 8.590 - 131 A HA 4.010 - 131 A C 179.330 - 131 A CA 55.680 - 131 A CB 17.070 - 131 A N 125.022 - 132 R HN 8.450 - 132 R HA 4.350 - 132 R C 181.490 - 132 R CA 59.880 - 132 R CB 29.640 - 132 R CG 28.310 - 132 R N 119.202 - 133 S HN 8.180 - 133 S HA 4.350 - 133 S C 175.120 - 133 S CA 61.520 - 133 S CB 63.080 - 133 S N 117.142 - 134 M HN 7.590 - 134 M HA 4.530 - 134 M C 175.820 - 134 M CA 55.850 - 134 M CB 34.470 - 134 M CG 31.190 - 134 M N 119.212 - 135 G HN 7.930 - 135 G HA3 4.220 - 135 G HA2 3.770 - 135 G C 173.990 - 135 G CA 45.730 - 135 G N 108.042 - 136 V HN 7.890 - 136 V HA 3.940 - 136 V C 174.610 - 136 V CA 61.510 - 136 V CB 32.400 - 136 V N 123.092 - 137 E HN 8.150 - 137 E HA 4.270 - 137 E C 174.900 - 137 E CA 55.900 - 137 E CB 31.320 - 137 E CG 36.170 - 137 E N 127.942 - 138 V HN 8.420 - 138 V HA 4.830 - 138 V C 176.640 - 138 V CA 61.000 - 138 V CB 32.530 - 138 V N 126.172 - 139 V HN 9.190 - 139 V HA 4.480 - 139 V C 176.000 - 139 V CA 61.320 - 139 V CB 33.850 - 139 V N 128.182 - 140 G HN 8.820 - 140 G HA3 4.260 - 140 G HA2 3.750 - 140 G C 174.470 - 140 G CA 45.480 - 140 G N 113.272 - 141 A HN 8.000 - 141 A HA 3.530 - 141 A C 175.270 - 141 A CA 50.320 - 141 A CB 17.940 - 141 A N 123.612 - 142 P HA 4.150 - 142 P C 176.600 - 142 P CA 62.520 - 142 P CB 31.740 - 142 P CG 26.850 - 143 E HN 8.330 - 143 E HA 4.160 - 143 E C 176.300 - 143 E CA 56.250 - 143 E CB 30.420 - 143 E CG 36.130 - 143 E N 122.422 - 144 V HN 8.250 - 144 V HA 4.040 - 144 V C 175.870 - 144 V CA 62.200 - 144 V CB 32.810 - 144 V N 123.592 - 145 K HN 8.420 - 145 K HA 4.360 - 145 K C 176.020 - 145 K CA 56.060 - 145 K CB 33.370 - 145 K CG 24.390 - 145 K N 126.562 - 146 D HN 8.360 - 146 D HA 4.560 - 146 D C 174.780 - 146 D CA 54.550 - 146 D CB 41.110 - 146 D CG 180.370 - 146 D N 122.902 - 147 A HN 7.810 - 147 A HA 4.100 - 147 A C 182.370 - 147 A CA 53.860 - 147 A CB 20.380 - 147 A N 129.642 - -S2 -1 0.559234974721 M -2 0.593679656832 K -3 0.648023516179 K -4 0.725350018177 V -5 0.765043668049 V -6 0.811863307987 A -7 0.826910705391 V -8 0.857129806288 V -9 0.861349553256 K -10 0.858172243916 L -11 0.830583608613 Q -12 0.808856204594 L -13 0.763740781617 P -14 0.730104314617 A -15 0.691363723902 G -17 0.663005361321 A -18 0.655694587039 T -19 0.65054166716 P -20 0.659492617644 A -22 0.798277658181 P -23 0.887004621651 V -24 0.906681566923 G -25 0.88666021005 P -26 0.863719422781 A -27 0.839776511415 L -28 0.825288494173 G -29 0.786432927398 Q -30 0.770110190704 H -31 0.746907716836 G -32 0.78321476173 A -33 0.810851181516 N -34 0.870330798713 I -35 0.884697450045 M -36 0.904378253264 E -37 0.910834443207 F -38 0.917959371828 V -39 0.917995090199 K -40 0.915356294554 A -41 0.912341036769 F -42 0.888572476651 N -43 0.84578512557 A -44 0.806867595237 A -45 0.770386253382 T -46 0.748073348292 A -47 0.688131213612 N -48 0.66023855546 M -49 0.654510555488 G -50 0.691910104195 D -51 0.737500095955 A -52 0.778470403149 I -53 0.839235815969 V -54 0.881437671823 P -55 0.913500220799 V -56 0.906033769555 E -57 0.896435027499 I -58 0.88269496965 T -59 0.869281728026 I -60 0.843723128871 Y -61 0.823593360463 A -62 0.809675863051 D -63 0.837895662137 R -64 0.862962747622 S -65 0.90675348004 F -66 0.91032239478 T -67 0.91792869969 F -68 0.893928859335 V -69 0.852544741978 T -70 0.773317163039 K -71 0.670031974438 T -73 0.696927162556 P -74 0.8118527351 A -75 0.862442721542 S -76 0.882261224047 Y -77 0.896467101813 L -78 0.906303762325 I -79 0.909190169004 R -80 0.885919340404 K -81 0.836991731446 A -82 0.768324875518 A -83 0.642151936739 G -84 0.471858000049 L -85 0.30734814031 E -86 0.211749432221 K -87 0.233363259705 G -88 0.326682164914 A -89 0.447253297332 H -90 0.428519433631 K -91 0.317426388819 P -92 0.263832911511 G -93 0.240999359969 R -94 0.286835903645 E -95 0.340918074719 K -96 0.473868188423 V -97 0.655819042975 G -98 0.848022935302 R -99 0.895359918419 I -100 0.903593099118 T -101 0.894206646727 W -102 0.903380023048 E -103 0.906623688812 Q -104 0.916348280815 V -105 0.911211898559 L -106 0.909698699433 E -107 0.904075926665 I -108 0.90114632816 A -109 0.893746677479 K -110 0.894015337029 Q -111 0.893474412575 K -112 0.896250996309 M -113 0.861992932447 P -114 0.830259019124 D -115 0.802763866913 L -116 0.798065960288 N -117 0.771337342888 T -118 0.734600786658 T -119 0.747177337382 D -120 0.797713091616 L -121 0.868286728373 E -122 0.879812511851 A -123 0.87678718256 A -124 0.882310160989 A -125 0.885817359992 R -126 0.883290875433 M -127 0.862587353272 I -128 0.859846248977 A -129 0.856997081358 G -130 0.874787867492 S -131 0.869826852501 A -132 0.852826970549 R -133 0.776778325982 S -134 0.72461899333 M -135 0.687027752447 G -136 0.719198811468 V -137 0.75554245192 E -138 0.798302591253 V -139 0.797754061232 V -140 0.769988737944 G -141 0.73206522346 A -142 0.646954769474 P -143 0.550101574608 E -144 0.438147857931 V -145 0.349424956376 K -146 0.289982867554 D -147 0.26476873436 A - -pH -6.50 diff --git a/train_model/shifts/4972.tab b/train_model/shifts/4972.tab deleted file mode 100644 index a253e6e..0000000 --- a/train_model/shifts/4972.tab +++ /dev/null @@ -1,623 +0,0 @@ -REMARK 38 D HN 9.360 39.647 22.605 -REMARK 38 D HA 4.260 39.647 22.605 -REMARK 38 D C 175.560 39.647 22.605 -REMARK 38 D CA 55.750 39.647 22.605 -REMARK 38 D CB 39.710 39.647 22.605 -REMARK 38 D N 128.480 39.647 22.605 -REMARK 84 E HN 8.240 41.537 22.605 -REMARK 84 E HA 4.230 41.537 22.605 -REMARK 84 E C 175.190 41.537 22.605 -REMARK 84 E CA 56.880 41.537 22.605 -REMARK 84 E CB 30.730 41.537 22.605 -REMARK 84 E CG 36.390 41.537 22.605 -REMARK 84 E N 119.080 41.537 22.605 -REMARK 85 V HN 7.870 61.133 22.605 -REMARK 85 V HA 4.060 61.133 22.605 -REMARK 85 V C 176.860 61.133 22.605 -REMARK 85 V CA 61.530 61.133 22.605 -REMARK 85 V CB 33.340 61.133 22.605 -REMARK 85 V N 118.920 61.133 22.605 -REMARK 86 L HN 8.210 73.850 22.605 -REMARK 86 L HA 4.230 73.850 22.605 -REMARK 86 L C 175.400 73.850 22.605 -REMARK 86 L CA 54.800 73.850 22.605 -REMARK 86 L CB 42.290 73.850 22.605 -REMARK 86 L CG 26.270 73.850 22.605 -REMARK 86 L N 125.930 73.850 22.605 - -DATA SEQUENCE MVQQKVEVRL KTGLQARPAA LFVQEANRFT SDVFLEKDGK KVNAKSIMGL -DATA SEQUENCE MSLAVSTGTE VTLIAQGEDE QEALEKLAAY VQEEVLQ - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 Q HA 4.470 - 3 Q CA 55.390 - 3 Q CB 32.840 - 3 Q CG 30.860 - 4 Q HN 8.810 - 4 Q HA 4.660 - 4 Q C 172.380 - 4 Q CA 60.190 - 4 Q CB 34.860 - 4 Q N 121.370 - 5 K HN 8.250 - 5 K HA 5.660 - 5 K C 173.120 - 5 K CA 53.670 - 5 K CB 32.930 - 5 K N 116.160 - 6 V HN 8.770 - 6 V HA 4.390 - 6 V C 175.730 - 6 V CA 55.780 - 6 V CB 33.540 - 6 V N 119.920 - 7 E HN 8.630 - 7 E HA 5.040 - 7 E C 173.690 - 7 E CA 55.900 - 7 E CB 31.410 - 7 E CG 37.380 - 7 E N 127.680 - 8 V HN 9.210 - 8 V HA 4.560 - 8 V C 176.340 - 8 V CA 59.410 - 8 V CB 35.620 - 8 V N 121.610 - 9 R HN 8.310 - 9 R HA 4.390 - 9 R C 172.950 - 9 R CA 54.770 - 9 R CB 31.230 - 9 R CG 36.410 - 9 R N 123.920 - 11 K HN 8.490 - 11 K HA 4.340 - 11 K C 175.640 - 11 K CA 55.580 - 11 K CB 30.200 - 11 K CG 26.570 - 11 K N 128.870 - 12 T HN 6.600 - 12 T HA 4.280 - 12 T C 175.720 - 12 T CA 60.910 - 12 T CB 69.960 - 12 T N 118.600 - 13 G HN 7.460 - 13 G HA2 4.280 - 13 G HA3 3.100 - 13 G C 175.760 - 13 G CA 44.870 - 13 G N 107.030 - 14 L HN 7.970 - 14 L HA 4.480 - 14 L C 172.980 - 14 L CA 52.690 - 14 L CB 40.820 - 14 L CG 26.310 - 14 L N 121.770 - 15 Q HN 6.740 - 15 Q HA 4.380 - 15 Q C 174.700 - 15 Q CA 54.700 - 15 Q CB 31.210 - 15 Q CG 33.630 - 15 Q N 117.850 - 16 A HN 8.480 - 16 A HA 4.010 - 16 A C 173.830 - 16 A CA 54.710 - 16 A CB 17.770 - 16 A N 122.070 - 17 R HN 8.650 - 17 R C 170.990 - 17 R CA 54.210 - 17 R N 118.660 - 18 P HA 4.320 - 18 P CA 66.150 - 18 P CB 31.720 - 18 P CG 28.350 - 19 A HN 7.850 - 19 A HA 3.890 - 19 A C 179.430 - 19 A CA 55.040 - 19 A CB 17.490 - 19 A N 118.970 - 20 A HN 7.690 - 20 A HA 3.920 - 20 A C 177.930 - 20 A CA 55.290 - 20 A CB 17.560 - 20 A N 120.830 - 21 L HN 8.140 - 21 L HA 4.000 - 21 L C 176.570 - 21 L CA 57.610 - 21 L CB 40.840 - 21 L CG 27.270 - 21 L N 119.280 - 22 F HN 7.980 - 22 F HA 3.430 - 22 F C 178.940 - 22 F CA 61.790 - 22 F CB 39.000 - 22 F N 122.210 - 23 V HN 8.110 - 23 V HA 3.540 - 23 V C 176.570 - 23 V CA 66.640 - 23 V CB 31.500 - 23 V N 119.160 - 24 Q HN 7.700 - 24 Q HA 3.920 - 24 Q C 178.410 - 24 Q CA 59.160 - 24 Q CB 28.550 - 24 Q CG 33.970 - 24 Q N 119.780 - 25 E HN 7.530 - 25 E HA 3.850 - 25 E C 178.530 - 25 E CA 58.210 - 25 E CB 28.310 - 25 E CG 34.790 - 25 E N 118.950 - 26 A HN 8.600 - 26 A HA 3.880 - 26 A C 179.110 - 26 A CA 55.280 - 26 A CB 17.720 - 26 A N 121.720 - 27 N HN 7.850 - 27 N HA 4.340 - 27 N C 178.700 - 27 N CA 55.010 - 27 N CB 39.490 - 27 N N 112.270 - 28 R HN 7.340 - 28 R HA 3.860 - 28 R C 175.730 - 28 R CA 57.380 - 28 R CB 29.370 - 28 R CG 27.340 - 28 R N 118.210 - 29 F HN 7.190 - 29 F HA 4.640 - 29 F C 175.690 - 29 F CA 57.560 - 29 F CB 39.270 - 29 F N 118.290 - 30 T HN 10.960 - 30 T HA 4.040 - 30 T C 175.800 - 30 T CA 64.010 - 30 T CB 69.020 - 30 T N 120.620 - 31 S HN 9.260 - 31 S HA 4.270 - 31 S C 177.310 - 31 S CA 61.470 - 31 S CB 64.990 - 31 S N 121.380 - 32 D HN 8.000 - 32 D HA 4.380 - 32 D C 173.730 - 32 D CA 54.540 - 32 D CB 41.850 - 32 D N 121.680 - 33 V HN 8.420 - 33 V HA 4.920 - 33 V C 175.680 - 33 V CA 60.240 - 33 V CB 34.820 - 33 V N 121.080 - 34 F HN 9.480 - 34 F HA 5.510 - 34 F C 173.890 - 34 F CA 55.260 - 34 F CB 42.950 - 34 F N 123.340 - 35 L HN 8.530 - 35 L HA 5.320 - 35 L C 174.010 - 35 L CA 53.740 - 35 L CB 46.490 - 35 L CG 27.150 - 35 L N 120.380 - 36 E HN 9.170 - 36 E HA 5.580 - 36 E C 174.780 - 36 E CA 53.990 - 36 E CB 33.870 - 36 E CG 36.380 - 36 E N 124.740 - 37 K HN 8.430 - 37 K HA 4.600 - 37 K C 174.830 - 37 K CA 55.520 - 37 K CB 36.150 - 37 K CG 24.630 - 37 K N 125.870 - 39 G HN 8.740 - 39 G HA2 4.070 - 39 G HA3 3.510 - 39 G C 175.590 - 39 G CA 45.380 - 39 G N 104.390 - 40 K HN 7.750 - 40 K HA 4.420 - 40 K C 173.650 - 40 K CA 55.390 - 40 K CB 33.040 - 40 K CG 24.670 - 40 K N 123.170 - 41 K HN 8.310 - 41 K HA 5.170 - 41 K C 173.320 - 41 K CA 54.820 - 41 K CB 34.910 - 41 K CG 25.030 - 41 K N 125.850 - 42 V HN 9.060 - 42 V HA 4.740 - 42 V C 176.290 - 42 V CA 58.430 - 42 V CB 35.370 - 42 V N 119.050 - 43 N HN 8.570 - 43 N HA 4.410 - 43 N C 174.260 - 43 N CA 53.410 - 43 N CB 37.970 - 43 N N 121.020 - 44 A HN 8.940 - 44 A HA 4.050 - 44 A C 175.520 - 44 A CA 52.410 - 44 A CB 18.800 - 44 A N 129.890 - 45 K HN 7.750 - 45 K HA 4.130 - 45 K C 174.210 - 45 K CA 55.680 - 45 K CB 31.580 - 45 K CG 26.970 - 45 K N 109.290 - 46 S HN 7.300 - 46 S HA 4.720 - 46 S C 175.840 - 46 S CA 54.510 - 46 S CB 64.420 - 46 S N 113.690 - 47 I HN 9.060 - 47 I HA 3.820 - 47 I C 174.700 - 47 I CA 63.860 - 47 I CB 37.940 - 47 I N 129.990 - 48 M HN 8.100 - 48 M HA 4.160 - 48 M C 176.900 - 48 M CA 58.180 - 48 M CB 32.010 - 48 M CG 31.750 - 48 M N 119.540 - 49 G HN 8.110 - 49 G HA2 3.790 - 49 G HA3 3.790 - 49 G CA 47.190 - 49 G N 108.810 - 50 L HN 8.190 - 50 L HA 3.800 - 50 L C 176.490 - 50 L CA 58.400 - 50 L CB 42.130 - 50 L CG 27.100 - 50 L N 123.410 - 51 M HN 8.500 - 51 M HA 4.250 - 51 M C 180.590 - 51 M CA 57.880 - 51 M CB 32.010 - 51 M CG 31.510 - 51 M N 117.670 - 52 S HN 7.750 - 52 S HA 4.230 - 52 S C 179.110 - 52 S CA 60.950 - 52 S CB 63.090 - 52 S N 115.230 - 53 L HN 7.090 - 53 L HA 4.200 - 53 L C 174.830 - 53 L CA 54.880 - 53 L CB 43.900 - 53 L CG 26.080 - 53 L N 121.150 - 54 A HN 7.550 - 54 A HA 3.900 - 54 A C 175.960 - 54 A CA 52.610 - 54 A CB 16.770 - 54 A N 121.180 - 55 V HN 8.960 - 55 V HA 3.640 - 55 V C 176.170 - 55 V CA 63.580 - 55 V CB 31.230 - 55 V N 120.940 - 56 S HN 8.140 - 56 S HA 4.590 - 56 S CA 57.280 - 56 S CB 65.090 - 56 S N 124.540 - 57 T HN 8.460 - 57 T HA 3.740 - 57 T C 174.620 - 57 T CA 65.120 - 57 T CB 68.800 - 57 T N 117.790 - 58 G HN 9.140 - 58 G HA2 4.160 - 58 G HA3 3.770 - 58 G C 174.660 - 58 G CA 45.310 - 58 G N 115.610 - 59 T HN 7.320 - 59 T HA 4.210 - 59 T C 174.050 - 59 T CA 62.570 - 59 T CB 69.960 - 59 T N 115.010 - 60 E HN 8.600 - 60 E HA 5.060 - 60 E C 172.910 - 60 E CA 55.330 - 60 E CB 31.210 - 60 E CG 37.200 - 60 E N 125.630 - 61 V HN 8.800 - 61 V HA 4.880 - 61 V C 173.770 - 61 V CA 58.860 - 61 V CB 35.120 - 61 V N 117.740 - 62 T HN 8.790 - 62 T HA 4.870 - 62 T C 175.920 - 62 T CA 62.530 - 62 T CB 69.560 - 62 T N 117.470 - 63 L HN 8.780 - 63 L HA 5.000 - 63 L C 173.360 - 63 L CA 53.850 - 63 L CB 45.180 - 63 L CG 27.350 - 63 L N 129.670 - 64 I HN 8.600 - 64 I HA 4.800 - 64 I C 174.660 - 64 I CA 60.040 - 64 I CB 42.620 - 64 I N 123.350 - 65 A HN 8.950 - 65 A HA 5.640 - 65 A C 174.170 - 65 A CA 50.330 - 65 A CB 22.980 - 65 A N 127.000 - 66 Q HN 8.780 - 66 Q HA 5.350 - 66 Q C 174.860 - 66 Q CA 53.780 - 66 Q CB 32.210 - 66 Q CG 33.870 - 66 Q N 119.700 - 67 G HN 10.370 - 67 G HA2 4.750 - 67 G HA3 3.840 - 67 G C 174.010 - 67 G CA 45.590 - 67 G N 119.440 - 68 E HN 8.920 - 68 E HA 3.950 - 68 E C 175.160 - 68 E CA 59.480 - 68 E CB 29.720 - 68 E CG 36.150 - 68 E N 118.750 - 69 D HN 7.180 - 69 D HA 4.920 - 69 D C 177.230 - 69 D CA 51.360 - 69 D CB 39.510 - 69 D N 114.740 - 70 E HN 6.830 - 70 E HA 3.620 - 70 E C 176.300 - 70 E CA 59.440 - 70 E CB 26.830 - 70 E CG 34.080 - 70 E N 117.490 - 71 Q HN 8.000 - 71 Q HA 3.830 - 71 Q C 176.130 - 71 Q CA 58.930 - 71 Q CB 27.630 - 71 Q CG 33.680 - 71 Q N 119.370 - 72 E HN 7.850 - 72 E HA 3.840 - 72 E C 177.850 - 72 E CA 58.930 - 72 E CB 27.630 - 72 E CG 36.630 - 72 E N 121.190 - 73 A HN 8.040 - 73 A HA 1.850 - 73 A C 177.840 - 73 A CA 53.800 - 73 A CB 17.740 - 73 A N 121.630 - 74 L HN 7.580 - 74 L HA 3.550 - 74 L C 178.570 - 74 L CA 58.010 - 74 L CB 41.910 - 74 L CG 25.840 - 74 L N 115.820 - 75 E HN 7.620 - 75 E HA 3.810 - 75 E C 178.130 - 75 E CA 59.220 - 75 E CB 29.660 - 75 E CG 36.190 - 75 E N 115.750 - 76 K HN 8.040 - 76 K HA 4.090 - 76 K C 180.280 - 76 K CA 58.460 - 76 K CB 32.010 - 76 K CG 25.280 - 76 K N 118.300 - 77 L HN 8.240 - 77 L HA 4.130 - 77 L C 179.630 - 77 L CA 57.600 - 77 L CB 40.590 - 77 L CG 26.550 - 77 L N 119.630 - 78 A HN 8.640 - 78 A HA 3.860 - 78 A C 178.700 - 78 A CA 55.320 - 78 A CB 17.540 - 78 A N 121.420 - 79 A HN 7.250 - 79 A HA 4.090 - 79 A C 179.630 - 79 A CA 54.930 - 79 A CB 18.020 - 79 A N 118.240 - 80 Y HN 7.780 - 80 Y HA 4.160 - 80 Y C 180.220 - 80 Y CA 61.700 - 80 Y CB 38.700 - 80 Y N 117.990 - 81 V HN 7.630 - 81 V HA 4.080 - 81 V C 178.170 - 81 V CA 63.370 - 81 V CB 31.710 - 81 V N 107.740 - 82 Q HN 7.500 - 82 Q HA 4.250 - 82 Q C 175.840 - 82 Q CA 56.790 - 82 Q CB 30.270 - 82 Q CG 35.820 - 82 Q N 117.280 - 83 E HN 7.300 - 83 E HA 4.090 - 83 E C 174.580 - 83 E CA 56.370 - 83 E CB 29.430 - 83 E CG 36.370 - 83 E N 119.180 - 87 Q HN 8.350 - 87 Q HA 4.200 - 87 Q C 176.990 - 87 Q CA 55.740 - 87 Q CB 29.200 - 87 Q CG 33.380 - 87 Q N 121.660 - -S2 -3 0.904421286812 Q -4 0.912437157129 Q -5 0.920592622854 K -6 0.90860566811 V -7 0.883640964902 E -8 0.859647694362 V -9 0.833837570586 R -11 0.805552724963 K -12 0.823696673615 T -13 0.852289886839 G -14 0.87018896504 L -15 0.864593561972 Q -16 0.860240019306 A -17 0.853965560244 R -18 0.859441728097 P -19 0.854468435386 A -20 0.862598137892 A -21 0.872090888321 L -22 0.895412319153 F -23 0.899400613536 V -24 0.899730648837 Q -25 0.89333008625 E -26 0.883361829247 A -27 0.857701218172 N -28 0.832528957544 R -29 0.829604783203 F -30 0.84860050545 T -31 0.869070335564 S -32 0.880788771312 D -33 0.893979523224 V -34 0.912435583729 F -35 0.920104736199 L -36 0.904484540387 E -37 0.854328317502 K -39 0.807896423136 G -40 0.840422442849 K -41 0.869032834907 K -42 0.86336715175 V -43 0.837748010232 N -44 0.837095148815 A -45 0.85527849783 K -46 0.877788134272 S -47 0.862263043504 I -48 0.835724080321 M -49 0.824961767696 G -50 0.844338251021 L -51 0.868029870071 M -52 0.873594565522 S -53 0.846936272279 L -54 0.815070265588 A -55 0.802734120856 V -56 0.794884408663 S -57 0.796438433798 T -58 0.785781524815 G -59 0.814863389724 T -60 0.848547166577 E -61 0.891898868592 V -62 0.893287983126 T -63 0.904832624429 L -64 0.909565457902 I -65 0.918817372875 A -66 0.904372253024 Q -67 0.887394155791 G -68 0.879209859992 E -69 0.878771623258 D -70 0.885124119607 E -71 0.89307746556 Q -72 0.906309999697 E -73 0.918260100447 A -74 0.914582284036 L -75 0.903744864594 E -76 0.887037548819 K -77 0.877112851074 L -78 0.878386282605 A -79 0.88310530883 A -80 0.878359794389 Y -81 0.83935123803 V -82 0.790111864373 Q -83 0.753313327735 E -87 0.457549064339 Q - -pH -7.50 diff --git a/train_model/shifts/4983.tab b/train_model/shifts/4983.tab deleted file mode 100644 index 722c390..0000000 --- a/train_model/shifts/4983.tab +++ /dev/null @@ -1,1419 +0,0 @@ -REMARK 39 L N 123.298 95.397 49.851 -REMARK 39 L HN 8.970 95.397 49.851 -REMARK 39 L C 177.015 95.397 49.851 -REMARK 39 L CA 54.590 95.397 49.851 -REMARK 39 L CB 42.940 95.397 49.851 -REMARK 39 L CG 25.550 95.397 49.851 -REMARK 40 T N 105.678 99.450 49.851 -REMARK 40 T HN 7.910 99.450 49.851 -REMARK 40 T C 175.165 99.450 49.851 -REMARK 40 T CA 61.570 99.450 49.851 -REMARK 40 T CB 70.370 99.450 49.851 -REMARK 41 E N 123.768 97.067 49.851 -REMARK 41 E HN 7.450 97.067 49.851 -REMARK 41 E CA 54.020 97.067 49.851 -REMARK 41 E CB 29.540 97.067 49.851 -REMARK 41 E CG 35.420 97.067 49.851 -REMARK 42 P C 179.235 97.560 49.851 -REMARK 42 P CA 65.550 97.560 49.851 -REMARK 42 P CB 32.000 97.560 49.851 -REMARK 43 E N 117.968 94.227 49.851 -REMARK 43 E HN 9.380 94.227 49.851 -REMARK 43 E C 177.705 94.227 49.851 -REMARK 43 E CA 58.770 94.227 49.851 -REMARK 43 E CB 28.650 94.227 49.851 -REMARK 43 E CG 35.430 94.227 49.851 -REMARK 44 L N 116.568 81.927 49.851 -REMARK 44 L HN 7.160 81.927 49.851 -REMARK 44 L C 180.035 81.927 49.851 -REMARK 44 L CA 55.210 81.927 49.851 -REMARK 44 L CB 40.740 81.927 49.851 -REMARK 120 S N 115.928 81.153 49.851 -REMARK 120 S HN 7.810 81.153 49.851 -REMARK 120 S C 174.935 81.153 49.851 -REMARK 120 S CA 59.340 81.153 49.851 -REMARK 120 S CB 63.750 81.153 49.851 -REMARK 121 D N 121.648 90.967 49.851 -REMARK 121 D HN 8.070 90.967 49.851 -REMARK 121 D C 177.075 90.967 49.851 -REMARK 121 D CA 54.680 90.967 49.851 -REMARK 121 D CB 41.310 90.967 49.851 -REMARK 122 T N 111.978 95.547 49.851 -REMARK 122 T HN 7.850 95.547 49.851 -REMARK 122 T C 175.375 95.547 49.851 -REMARK 122 T CA 62.340 95.547 49.851 -REMARK 122 T CB 69.580 95.547 49.851 -REMARK 123 S N 117.788 99.577 49.851 -REMARK 123 S HN 8.160 99.577 49.851 -REMARK 123 S C 175.155 99.577 49.851 -REMARK 123 S CA 58.640 99.577 49.851 -REMARK 123 S CB 69.680 99.577 49.851 -REMARK 124 S N 118.868 99.973 49.851 -REMARK 124 S HN 8.370 99.973 49.851 -REMARK 124 S C 174.625 99.973 49.851 -REMARK 124 S CA 58.980 99.973 49.851 -REMARK 124 S CB 63.540 99.973 49.851 -REMARK 125 S N 117.208 98.583 49.851 -REMARK 125 S HN 8.180 98.583 49.851 -REMARK 125 S C 174.425 98.583 49.851 -REMARK 125 S CA 57.690 98.583 49.851 -REMARK 125 S CB 63.750 98.583 49.851 -REMARK 126 K N 124.178 89.973 49.851 -REMARK 126 K HN 8.100 89.973 49.851 -REMARK 126 K C 175.725 89.973 49.851 -REMARK 126 K CA 56.800 89.973 49.851 -REMARK 126 K CB 32.390 89.973 49.851 -REMARK 126 K CG 23.260 89.973 49.851 -REMARK 195 D N 127.348 82.390 49.851 -REMARK 195 D HN 9.170 82.390 49.851 -REMARK 195 D CA 50.780 82.390 49.851 -REMARK 195 D CB 41.310 82.390 49.851 -REMARK 196 P C 177.705 84.133 49.851 -REMARK 196 P CA 63.940 84.133 49.851 -REMARK 196 P CB 32.010 84.133 49.851 -REMARK 196 P CG 25.790 84.133 49.851 -REMARK 197 T N 110.618 90.110 49.851 -REMARK 197 T HN 8.510 90.110 49.851 -REMARK 197 T C 174.975 90.110 49.851 -REMARK 197 T CA 61.970 90.110 49.851 -REMARK 197 T CB 69.410 90.110 49.851 -REMARK 198 A N 126.368 83.013 49.851 -REMARK 198 A HN 7.210 83.013 49.851 -REMARK 198 A CA 51.300 83.013 49.851 -REMARK 198 A CB 19.370 83.013 49.851 - -DATA SEQUENCE MSGENRAVVP IESNPEVFTN FAHKLGLKNE WAYFDIYSLT EPELLAFLPR -DATA SEQUENCE PVKAIVLLFP INEDRKSSTS QQITSSYDVI WFKQSVKNAC GLYAILHSLS -DATA SEQUENCE NNQSLLEPGS DLDNFLKSQS DTSSSKNRFD DVTTDQFVLN VIKENVQTFS -DATA SEQUENCE TGQSEAPEAT ADTNLHYITY VEENGGIFEL DGRNLSGPLY LGKSDPTATD -DATA SEQUENCE LIEQELVRVR VASYMENANE EDVLNFAMLG LGPNWE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 G C 174.245 - 3 G CA 44.470 - 4 E N 121.168 - 4 E HN 8.590 - 4 E C 176.445 - 4 E CA 57.010 - 4 E CB 30.350 - 4 E CG 35.540 - 5 N N 119.658 - 5 N HN 8.460 - 5 N C 174.905 - 5 N CA 53.020 - 5 N CB 38.140 - 6 R N 121.698 - 6 R HN 8.180 - 6 R C 174.575 - 6 R CA 55.180 - 6 R CB 30.690 - 6 R CG 21.400 - 7 A N 124.408 - 7 A HN 7.790 - 7 A C 176.055 - 7 A CA 51.280 - 7 A CB 21.930 - 8 V N 114.298 - 8 V HN 7.470 - 8 V C 173.165 - 8 V CA 58.250 - 8 V CB 34.400 - 9 V N 121.928 - 9 V HN 7.430 - 9 V CA 60.640 - 9 V CB 33.100 - 10 P C 176.255 - 10 P CA 62.650 - 10 P CB 32.450 - 10 P CG 26.630 - 11 I N 123.038 - 11 I HN 7.610 - 11 I C 177.495 - 11 I CA 61.960 - 11 I CB 40.630 - 12 E N 133.188 - 12 E HN 9.460 - 12 E C 176.405 - 12 E CA 56.350 - 12 E CB 32.570 - 12 E CG 39.090 - 13 S N 123.248 - 13 S HN 9.330 - 13 S C 174.005 - 13 S CA 56.900 - 13 S CB 62.560 - 14 N N 124.418 - 14 N HN 8.470 - 14 N CA 48.300 - 14 N CB 40.610 - 15 P C 178.305 - 15 P CA 65.440 - 15 P CB 32.130 - 15 P CG 26.390 - 16 E N 121.218 - 16 E HN 8.150 - 16 E C 178.535 - 16 E CA 59.590 - 16 E CB 29.750 - 16 E CG 35.900 - 17 V N 121.068 - 17 V HN 6.830 - 17 V C 178.465 - 17 V CA 65.580 - 17 V CB 33.270 - 18 F N 119.198 - 18 F HN 8.100 - 18 F C 177.985 - 18 F CA 61.650 - 18 F CB 38.350 - 19 T N 115.228 - 19 T HN 8.360 - 19 T C 174.885 - 19 T CB 68.450 - 20 N N 121.688 - 20 N HN 8.030 - 20 N C 178.435 - 20 N CA 56.100 - 20 N CB 37.610 - 21 F N 118.858 - 21 F HN 7.900 - 21 F C 178.325 - 21 F CA 59.900 - 21 F CB 39.600 - 22 A N 118.508 - 22 A HN 8.500 - 22 A C 180.765 - 22 A CA 55.150 - 22 A CB 19.960 - 23 H N 117.978 - 23 H HN 9.150 - 23 H C 178.335 - 23 H CA 57.220 - 23 H CB 28.380 - 24 K N 121.488 - 24 K HN 7.860 - 24 K C 179.305 - 24 K CA 58.430 - 24 K CB 31.610 - 24 K CG 23.290 - 25 L N 118.748 - 25 L HN 7.590 - 25 L C 176.005 - 25 L CA 56.340 - 25 L CB 43.900 - 25 L CG 25.130 - 26 G N 102.198 - 26 G HN 7.330 - 26 G C 174.105 - 26 G CA 43.830 - 27 L N 123.408 - 27 L HN 8.330 - 27 L C 176.725 - 27 L CA 55.760 - 27 L CB 42.080 - 27 L CG 25.620 - 28 K N 128.488 - 28 K HN 8.830 - 28 K C 177.595 - 28 K CA 57.990 - 28 K CB 34.540 - 28 K CG 25.850 - 29 N N 119.108 - 29 N HN 8.790 - 29 N C 175.605 - 29 N CA 55.810 - 29 N CB 38.920 - 30 E N 115.188 - 30 E HN 8.710 - 30 E C 174.385 - 30 E CA 57.950 - 30 E CB 28.250 - 30 E CG 36.370 - 31 W N 123.858 - 31 W HN 8.140 - 31 W C 173.655 - 31 W CA 56.660 - 31 W CB 32.840 - 32 A N 121.828 - 32 A HN 9.580 - 32 A C 175.295 - 32 A CA 51.740 - 32 A CB 22.890 - 33 Y N 116.518 - 33 Y HN 8.160 - 33 Y C 175.565 - 33 Y CA 56.670 - 33 Y CB 40.770 - 34 F N 114.568 - 34 F HN 8.480 - 34 F C 175.315 - 34 F CA 55.590 - 34 F CB 41.880 - 35 D N 120.438 - 35 D HN 9.000 - 35 D C 175.355 - 35 D CA 56.540 - 35 D CB 43.620 - 36 I N 119.348 - 36 I HN 7.800 - 36 I C 174.705 - 36 I CA 61.100 - 36 I CB 39.310 - 37 Y N 123.178 - 37 Y HN 7.360 - 37 Y C 174.785 - 37 Y CA 56.220 - 37 Y CB 38.840 - 38 S N 111.928 - 38 S HN 7.160 - 38 S C 173.675 - 38 S CA 57.530 - 38 S CB 65.250 - 45 L N 121.368 - 45 L HN 7.860 - 45 L C 179.145 - 45 L CA 56.730 - 45 L CB 41.480 - 45 L CG 26.120 - 46 A N 119.568 - 46 A HN 7.120 - 46 A C 178.105 - 46 A CA 53.690 - 46 A CB 18.440 - 47 F N 113.858 - 47 F HN 6.970 - 47 F C 175.575 - 47 F CA 57.000 - 47 F CB 39.340 - 48 L N 122.078 - 48 L HN 7.350 - 48 L CA 52.010 - 48 L CB 41.670 - 48 L CG 25.140 - 49 P C 173.665 - 49 P CA 62.300 - 49 P CB 32.520 - 49 P CG 26.830 - 50 R N 115.968 - 50 R HN 6.990 - 50 R CA 50.560 - 50 R CB 29.870 - 50 R CG 25.400 - 51 P C 174.815 - 51 P CA 61.380 - 51 P CB 35.150 - 52 V N 121.068 - 52 V HN 9.690 - 52 V C 177.935 - 52 V CA 62.200 - 52 V CB 31.910 - 53 K N 126.198 - 53 K HN 8.980 - 53 K C 177.365 - 53 K CA 54.870 - 53 K CB 32.540 - 53 K CG 23.560 - 54 A N 119.418 - 54 A HN 7.730 - 54 A C 175.315 - 54 A CA 52.280 - 54 A CB 21.590 - 55 I N 120.398 - 55 I HN 8.340 - 55 I C 173.715 - 55 I CA 60.150 - 55 I CB 39.160 - 56 V N 128.738 - 56 V HN 9.560 - 56 V C 173.745 - 56 V CA 60.740 - 56 V CB 33.840 - 57 L N 130.728 - 57 L HN 9.240 - 57 L C 173.555 - 57 L CA 53.180 - 57 L CB 46.500 - 58 L N 130.988 - 58 L HN 9.400 - 58 L C 174.745 - 58 L CA 52.960 - 58 L CB 42.650 - 58 L CG 26.130 - 59 F N 123.748 - 59 F HN 8.690 - 59 F CA 53.220 - 59 F CB 40.020 - 60 P C 176.595 - 60 P CA 60.540 - 60 P CB 30.540 - 61 I N 126.138 - 61 I HN 8.400 - 61 I C 176.355 - 61 I CA 62.170 - 61 I CB 39.070 - 62 N N 125.518 - 62 N HN 8.570 - 62 N C 175.885 - 62 N CA 52.130 - 62 N CB 39.170 - 63 E N 123.528 - 63 E HN 8.720 - 63 E C 176.505 - 63 E CA 57.050 - 63 E CB 29.940 - 63 E CG 35.170 - 64 D N 120.108 - 64 D HN 8.310 - 64 D C 176.515 - 64 D CA 54.490 - 64 D CB 41.030 - 65 R N 121.498 - 65 R HN 7.840 - 65 R C 176.245 - 65 R CA 55.500 - 65 R CB 30.340 - 65 R CG 26.210 - 66 K N 123.348 - 66 K HN 8.240 - 66 K C 176.995 - 66 K CA 56.140 - 66 K CB 33.170 - 66 K CG 23.640 - 67 S N 117.818 - 67 S HN 8.360 - 67 S C 174.755 - 67 S CA 57.960 - 67 S CB 63.940 - 68 S N 118.698 - 68 S HN 8.400 - 68 S C 174.845 - 68 S CA 57.940 - 68 S CB 63.990 - 69 T N 116.538 - 69 T HN 8.210 - 69 T C 174.655 - 69 T CA 61.390 - 69 T CB 69.970 - 70 S N 118.778 - 70 S HN 8.310 - 70 S C 174.495 - 70 S CA 57.970 - 70 S CB 63.920 - 71 Q N 122.878 - 71 Q HN 8.370 - 71 Q C 175.735 - 71 Q CA 55.510 - 71 Q CB 29.670 - 71 Q CG 33.220 - 72 Q N 122.598 - 72 Q HN 8.360 - 72 Q C 175.795 - 72 Q CA 55.520 - 72 Q CB 29.370 - 72 Q CG 33.150 - 73 I N 123.138 - 73 I HN 8.240 - 73 I C 176.615 - 73 I CA 60.890 - 73 I CB 38.990 - 74 T N 118.948 - 74 T HN 8.240 - 74 T C 174.535 - 74 T CA 61.420 - 74 T CB 69.750 - 75 S N 118.808 - 75 S HN 8.090 - 75 S C 174.135 - 75 S CA 57.760 - 75 S CB 64.090 - 76 S N 117.028 - 76 S HN 7.980 - 76 S C 174.015 - 76 S CA 57.740 - 76 S CB 63.600 - 77 Y N 121.778 - 77 Y HN 7.940 - 77 Y C 175.845 - 77 Y CA 56.840 - 77 Y CB 39.820 - 78 D N 122.588 - 78 D HN 8.620 - 78 D C 174.275 - 78 D CA 53.890 - 78 D CB 40.230 - 79 V N 118.828 - 79 V HN 6.920 - 79 V C 173.175 - 79 V CA 60.290 - 79 V CB 33.800 - 80 I N 128.078 - 80 I HN 9.020 - 80 I C 174.715 - 80 I CA 62.400 - 80 I CB 38.590 - 81 W N 128.488 - 81 W HN 8.010 - 81 W C 172.825 - 81 W CA 54.940 - 81 W CB 33.790 - 82 F N 129.778 - 82 F HN 11.090 - 82 F C 172.375 - 82 F CA 55.270 - 82 F CB 41.820 - 83 K N 117.678 - 83 K HN 6.460 - 83 K C 176.705 - 83 K CA 55.070 - 83 K CB 33.650 - 83 K CG 23.830 - 84 Q N 125.978 - 84 Q HN 7.960 - 84 Q C 175.695 - 84 Q CA 54.980 - 84 Q CB 27.160 - 84 Q CG 33.120 - 85 S N 123.558 - 85 S HN 7.620 - 85 S C 173.395 - 85 S CA 57.530 - 85 S CB 64.510 - 86 V N 121.318 - 86 V HN 6.830 - 86 V C 175.225 - 86 V CA 61.690 - 86 V CB 34.520 - 87 K N 131.178 - 87 K HN 8.280 - 87 K CA 57.900 - 87 K CB 31.850 - 88 N C 175.895 - 89 A N 117.568 - 89 A HN 7.400 - 89 A C 178.005 - 89 A CA 51.500 - 89 A CB 18.930 - 90 C N 122.138 - 90 C HN 8.960 - 90 C C 178.345 - 90 C CA 59.260 - 90 C CB 30.630 - 91 G N 116.208 - 91 G HN 10.210 - 91 G C 173.695 - 91 G CA 47.060 - 92 L N 122.268 - 92 L HN 6.800 - 92 L C 178.735 - 92 L CA 56.340 - 92 L CB 41.170 - 92 L CG 25.330 - 93 Y N 116.738 - 93 Y HN 7.530 - 93 Y C 176.805 - 93 Y CA 62.290 - 93 Y CB 37.480 - 94 A N 122.618 - 94 A HN 7.830 - 94 A C 181.475 - 94 A CA 54.330 - 94 A CB 17.680 - 95 I N 124.168 - 95 I HN 7.380 - 95 I C 178.545 - 95 I CA 65.640 - 95 I CB 38.030 - 96 L N 120.558 - 96 L HN 8.340 - 96 L C 181.525 - 96 L CA 58.260 - 96 L CB 39.560 - 96 L CG 23.040 - 97 H N 121.428 - 97 H HN 9.120 - 97 H C 177.695 - 97 H CA 60.990 - 97 H CB 29.320 - 98 S N 115.018 - 98 S HN 8.200 - 98 S C 173.915 - 98 S CA 61.530 - 98 S CB 63.510 - 99 L N 119.888 - 99 L HN 8.060 - 99 L C 179.295 - 99 L CA 56.880 - 99 L CB 42.300 - 99 L CG 26.610 - 100 S N 113.338 - 100 S HN 8.460 - 100 S C 172.915 - 100 S CA 61.850 - 100 S CB 63.340 - 101 N N 112.668 - 101 N HN 6.270 - 101 N C 172.445 - 101 N CA 53.430 - 101 N CB 40.150 - 102 N N 123.348 - 102 N HN 7.450 - 102 N C 174.805 - 102 N CA 53.120 - 102 N CB 40.210 - 103 Q N 119.178 - 103 Q HN 8.640 - 103 Q C 178.475 - 103 Q CA 60.020 - 103 Q CB 27.870 - 103 Q CG 34.380 - 104 S N 114.888 - 104 S HN 8.500 - 104 S C 174.945 - 104 S CA 60.340 - 104 S CB 62.690 - 105 L N 120.108 - 105 L HN 8.060 - 105 L C 175.395 - 105 L CA 53.930 - 105 L CB 40.290 - 105 L CG 24.840 - 106 L N 117.278 - 106 L HN 7.270 - 106 L C 177.605 - 106 L CA 52.230 - 106 L CB 42.920 - 106 L CG 25.550 - 107 E N 124.098 - 107 E HN 9.340 - 107 E CA 53.250 - 107 E CB 29.770 - 107 E CG 34.210 - 108 P C 178.985 - 108 P CA 62.950 - 108 P CB 31.680 - 108 P CG 26.920 - 109 G N 115.108 - 109 G HN 9.980 - 109 G C 174.515 - 109 G CA 44.360 - 110 S N 113.978 - 110 S HN 7.730 - 110 S C 174.775 - 110 S CA 57.520 - 110 S CB 65.930 - 111 D N 120.918 - 111 D HN 9.360 - 111 D C 180.285 - 111 D CA 57.860 - 111 D CB 39.870 - 112 L N 117.438 - 112 L HN 8.750 - 112 L C 177.445 - 112 L CA 57.170 - 112 L CB 41.580 - 112 L CG 27.150 - 113 D N 119.328 - 113 D HN 7.000 - 113 D C 177.335 - 113 D CA 58.190 - 113 D CB 43.340 - 114 N N 114.968 - 114 N HN 8.760 - 114 N C 178.625 - 114 N CA 55.240 - 114 N CB 37.500 - 115 F N 122.028 - 115 F HN 7.750 - 115 F C 177.565 - 115 F CA 60.990 - 115 F CB 38.890 - 116 L N 120.218 - 116 L HN 8.330 - 116 L C 180.515 - 116 L CA 57.600 - 116 L CB 40.890 - 116 L CG 24.820 - 117 K N 119.228 - 117 K HN 8.190 - 117 K C 178.975 - 117 K CA 58.430 - 117 K CB 32.530 - 117 K CG 25.070 - 118 S N 115.338 - 118 S HN 7.710 - 118 S C 175.995 - 118 S CA 60.130 - 118 S CB 63.140 - 119 Q N 120.758 - 119 Q HN 7.540 - 119 Q C 176.985 - 119 Q CA 55.700 - 119 Q CB 29.150 - 119 Q CG 32.350 - 127 N N 117.388 - 127 N HN 8.280 - 127 N C 173.765 - 127 N CA 53.110 - 127 N CB 38.480 - 128 R N 121.108 - 128 R HN 7.430 - 128 R C 174.765 - 128 R CA 54.630 - 128 R CB 36.250 - 128 R CG 27.010 - 129 F N 126.688 - 129 F HN 9.210 - 129 F C 175.485 - 129 F CA 56.240 - 129 F CB 42.310 - 130 D N 124.038 - 130 D HN 8.190 - 130 D C 175.835 - 130 D CA 52.360 - 130 D CB 41.900 - 131 D N 119.868 - 131 D HN 8.270 - 131 D C 177.225 - 131 D CA 52.790 - 131 D CB 43.620 - 132 V N 119.258 - 132 V HN 8.310 - 132 V C 178.165 - 132 V CA 65.460 - 132 V CB 31.700 - 133 T N 117.738 - 133 T HN 7.830 - 133 T C 178.055 - 133 T CA 66.030 - 133 T CB 68.270 - 134 T N 122.638 - 134 T HN 8.290 - 134 T C 176.065 - 134 T CA 56.320 - 135 D N 122.338 - 135 D HN 7.980 - 135 D C 178.165 - 135 D CA 57.530 - 135 D CB 39.790 - 136 Q N 117.358 - 136 Q HN 8.360 - 136 Q C 178.525 - 136 Q CA 58.730 - 136 Q CB 28.260 - 136 Q CG 33.610 - 137 F N 121.888 - 137 F HN 7.620 - 137 F C 177.125 - 137 F CA 60.560 - 137 F CB 39.220 - 138 V N 120.988 - 138 V HN 8.400 - 138 V C 178.015 - 138 V CA 67.200 - 138 V CB 31.580 - 139 L N 119.108 - 139 L HN 8.730 - 139 L C 179.915 - 139 L CA 57.700 - 139 L CB 40.820 - 139 L CG 26.410 - 140 N N 120.138 - 140 N HN 7.730 - 140 N C 177.245 - 140 N CA 56.240 - 140 N CB 38.150 - 141 V N 121.428 - 141 V HN 7.820 - 141 V C 179.895 - 141 V CA 66.090 - 141 V CB 31.220 - 142 I N 121.118 - 142 I HN 8.270 - 142 I C 177.115 - 142 I CA 66.290 - 142 I CB 37.920 - 143 K N 118.448 - 143 K HN 7.840 - 143 K C 179.825 - 143 K CA 59.290 - 143 K CB 32.550 - 143 K CG 23.810 - 144 E N 116.008 - 144 E HN 7.870 - 144 E C 177.285 - 144 E CA 57.440 - 144 E CB 30.370 - 144 E CG 35.450 - 145 N N 115.978 - 145 N HN 7.610 - 145 N C 176.025 - 145 N CA 52.870 - 145 N CB 40.810 - 146 V N 121.528 - 146 V HN 7.150 - 146 V C 177.905 - 146 V CA 66.210 - 146 V CB 32.180 - 147 Q N 120.198 - 147 Q HN 8.730 - 147 Q C 178.475 - 147 Q CA 58.060 - 147 Q CB 27.950 - 147 Q CG 33.400 - 148 T N 116.468 - 148 T HN 7.840 - 148 T C 176.595 - 148 T CA 64.820 - 148 T CB 67.920 - 149 F N 118.138 - 149 F HN 7.410 - 149 F C 176.565 - 149 F CA 61.720 - 149 F CB 38.000 - 150 S N 110.498 - 150 S HN 7.300 - 150 S C 174.595 - 150 S CA 59.560 - 150 S CB 63.910 - 151 T N 114.768 - 151 T HN 7.360 - 151 T C 173.655 - 151 T CA 62.360 - 151 T CB 70.630 - 152 G N 109.298 - 152 G HN 8.130 - 152 G C 173.465 - 152 G CA 42.640 - 153 Q N 121.918 - 153 Q HN 10.250 - 153 Q C 176.805 - 153 Q CA 56.800 - 153 Q CB 30.740 - 153 Q CG 33.500 - 154 S N 121.418 - 154 S HN 10.270 - 154 S C 175.785 - 154 S CA 57.430 - 154 S CB 66.690 - 155 E N 124.208 - 155 E HN 8.510 - 155 E C 176.445 - 155 E CA 56.570 - 155 E CB 30.020 - 155 E CG 35.190 - 156 A N 129.388 - 156 A HN 8.620 - 156 A CA 49.420 - 156 A CB 18.100 - 157 P CA 61.550 - 157 P CB 32.390 - 157 P CG 25.350 - 158 E N 117.428 - 158 E HN 8.270 - 158 E C 178.105 - 158 E CA 56.360 - 158 E CB 30.250 - 158 E CG 35.910 - 159 A N 124.158 - 159 A HN 8.630 - 159 A C 176.555 - 159 A CA 54.010 - 159 A CB 18.050 - 160 T N 100.338 - 160 T HN 7.000 - 160 T C 175.225 - 160 T CA 60.780 - 160 T CB 68.920 - 161 A N 126.018 - 161 A HN 7.350 - 161 A C 176.965 - 161 A CA 52.210 - 161 A CB 19.350 - 162 D N 120.978 - 162 D HN 8.340 - 162 D C 176.135 - 162 D CA 53.500 - 162 D CB 42.320 - 163 T N 116.028 - 163 T HN 8.510 - 163 T C 172.865 - 163 T CA 59.560 - 163 T CB 69.520 - 164 N N 124.078 - 164 N HN 8.440 - 164 N C 173.885 - 164 N CA 52.590 - 164 N CB 37.920 - 165 L N 121.488 - 165 L HN 8.030 - 165 L C 177.265 - 165 L CA 53.830 - 165 L CB 41.070 - 165 L CG 24.860 - 166 H N 127.948 - 166 H HN 9.010 - 166 H C 171.995 - 166 H CA 54.400 - 166 H CB 35.490 - 167 Y N 120.268 - 167 Y HN 5.980 - 167 Y C 176.475 - 167 Y CA 56.270 - 167 Y CB 42.100 - 168 I N 117.458 - 168 I HN 9.440 - 168 I C 173.655 - 168 I CA 60.900 - 168 I CB 43.650 - 169 T N 115.698 - 169 T HN 7.560 - 169 T C 172.305 - 169 T CA 61.820 - 169 T CB 72.230 - 170 Y N 124.788 - 170 Y HN 9.600 - 170 Y C 175.925 - 170 Y CA 57.120 - 170 Y CB 41.940 - 171 V N 111.708 - 171 V HN 8.290 - 171 V C 172.615 - 171 V CA 59.660 - 171 V CB 36.680 - 172 E N 124.258 - 172 E HN 8.970 - 172 E C 175.535 - 172 E CA 53.980 - 172 E CB 31.950 - 172 E CG 33.160 - 173 E N 125.108 - 173 E HN 9.220 - 173 E C 176.055 - 173 E CA 55.840 - 173 E CB 31.960 - 173 E CG 33.170 - 174 N N 126.278 - 174 N HN 9.510 - 174 N C 175.525 - 174 N CA 53.750 - 174 N CB 37.900 - 175 G N 105.048 - 175 G HN 9.020 - 175 G CA 45.120 - 176 G N 111.068 - 176 G HN 8.370 - 176 G C 170.815 - 176 G CA 42.960 - 177 I N 120.498 - 177 I HN 7.900 - 177 I C 174.385 - 177 I CA 57.950 - 177 I CB 36.400 - 178 F N 123.778 - 178 F HN 8.890 - 178 F C 173.745 - 178 F CA 56.280 - 178 F CB 43.310 - 179 E N 122.028 - 179 E HN 9.120 - 179 E C 176.035 - 179 E CA 54.650 - 179 E CB 34.440 - 179 E CG 37.770 - 180 L N 127.998 - 180 L HN 9.660 - 180 L C 175.525 - 180 L CA 53.510 - 180 L CB 42.470 - 180 L CG 25.870 - 181 D N 128.748 - 181 D HN 9.590 - 181 D CA 53.330 - 181 D CB 43.980 - 182 G N 118.708 - 182 G HN 9.280 - 182 G C 176.035 - 182 G CA 46.630 - 183 R N 119.898 - 183 R HN 8.820 - 183 R C 176.465 - 183 R CA 55.830 - 183 R CB 30.750 - 183 R CG 26.270 - 184 N N 118.418 - 184 N HN 7.670 - 184 N C 175.665 - 184 N CA 52.250 - 184 N CB 38.320 - 185 L N 123.958 - 185 L HN 8.450 - 185 L C 178.385 - 185 L CA 56.520 - 185 L CB 40.730 - 185 L CG 26.230 - 186 S N 113.638 - 186 S HN 8.090 - 186 S C 173.975 - 186 S CA 58.950 - 186 S CB 63.170 - 187 G N 109.958 - 187 G HN 7.450 - 187 G CA 40.810 - 188 P C 174.655 - 188 P CA 62.960 - 188 P CB 33.320 - 188 P CG 27.120 - 189 L N 125.138 - 189 L HN 8.230 - 189 L C 175.215 - 189 L CA 53.640 - 189 L CB 43.420 - 189 L CG 26.620 - 190 Y N 129.318 - 190 Y HN 8.780 - 190 Y C 175.075 - 190 Y CA 56.440 - 190 Y CB 38.060 - 191 L N 127.458 - 191 L HN 8.660 - 191 L C 176.235 - 191 L CA 54.510 - 191 L CB 41.890 - 192 G N 103.338 - 192 G HN 5.460 - 192 G C 170.425 - 192 G CA 42.860 - 193 K N 118.898 - 193 K HN 8.010 - 193 K C 176.415 - 193 K CA 55.530 - 193 K CB 33.400 - 193 K CG 23.790 - 194 S N 117.238 - 194 S HN 8.200 - 194 S C 174.285 - 194 S CA 57.330 - 194 S CB 63.820 - 199 T N 117.788 - 199 T HN 8.920 - 199 T C 174.145 - 199 T CA 64.630 - 199 T CB 69.470 - 200 D N 117.188 - 200 D HN 7.260 - 200 D C 177.865 - 200 D CA 52.890 - 200 D CB 40.890 - 201 L N 114.688 - 201 L HN 7.190 - 201 L C 178.255 - 201 L CA 57.370 - 201 L CB 44.460 - 202 I N 113.088 - 202 I HN 7.200 - 202 I C 175.535 - 202 I CA 61.540 - 202 I CB 38.140 - 203 E N 115.668 - 203 E HN 7.010 - 203 E C 176.075 - 203 E CA 54.870 - 203 E CB 31.300 - 203 E CG 36.220 - 204 Q N 118.168 - 204 Q HN 7.060 - 204 Q C 176.285 - 204 Q CA 54.640 - 204 Q CB 25.700 - 204 Q CG 31.530 - 205 E N 133.028 - 205 E HN 9.240 - 205 E C 177.585 - 205 E CA 59.180 - 205 E CB 29.330 - 205 E CG 34.670 - 206 L N 115.518 - 206 L HN 9.000 - 206 L C 180.635 - 206 L CA 57.520 - 206 L CB 42.970 - 206 L CG 25.850 - 207 V N 115.568 - 207 V HN 6.700 - 207 V C 176.405 - 207 V CA 65.490 - 207 V CB 31.600 - 208 R N 118.708 - 208 R HN 7.180 - 208 R C 179.395 - 208 R CA 60.040 - 208 R CB 29.870 - 208 R CG 27.030 - 209 V N 117.918 - 209 V HN 8.590 - 209 V C 178.595 - 209 V CA 65.380 - 209 V CB 32.150 - 210 R N 122.978 - 210 R HN 7.190 - 210 R C 179.315 - 210 R CA 57.450 - 210 R CB 29.770 - 210 R CG 25.240 - 211 V N 119.988 - 211 V HN 8.480 - 211 V C 178.255 - 211 V CA 67.300 - 211 V CB 31.610 - 212 A N 120.728 - 212 A HN 7.930 - 212 A C 180.225 - 212 A CA 54.790 - 212 A CB 17.780 - 213 S N 114.908 - 213 S HN 7.740 - 213 S C 177.325 - 213 S CA 61.300 - 213 S CB 62.620 - 214 Y N 121.428 - 214 Y HN 7.460 - 214 Y C 179.565 - 214 Y CA 61.620 - 214 Y CB 38.500 - 215 M N 118.538 - 215 M HN 7.720 - 215 M C 178.545 - 215 M CA 59.150 - 215 M CB 31.480 - 215 M CG 32.330 - 216 E N 118.648 - 216 E HN 8.330 - 216 E C 177.385 - 216 E CA 57.770 - 216 E CB 29.680 - 216 E CG 35.290 - 217 N N 115.518 - 217 N HN 7.440 - 217 N C 174.445 - 217 N CA 52.890 - 217 N CB 39.790 - 218 A N 122.948 - 218 A HN 7.140 - 218 A C 177.715 - 218 A CA 52.370 - 218 A CB 19.400 - 219 N N 120.898 - 219 N HN 8.950 - 219 N C 176.915 - 219 N CA 53.110 - 219 N CB 38.650 - 220 E N 122.218 - 220 E HN 8.790 - 220 E C 178.635 - 220 E CA 59.720 - 220 E CB 29.720 - 220 E CG 35.380 - 221 E N 116.948 - 221 E HN 9.080 - 221 E C 177.375 - 221 E CA 58.010 - 221 E CB 28.830 - 221 E CG 35.350 - 222 D N 119.418 - 222 D HN 8.020 - 222 D C 177.475 - 222 D CA 54.400 - 222 D CB 43.620 - 223 V N 116.858 - 223 V HN 7.050 - 223 V C 175.775 - 223 V CA 65.590 - 223 V CB 32.570 - 224 L N 117.158 - 224 L HN 8.360 - 224 L C 178.785 - 224 L CA 54.400 - 224 L CB 42.400 - 224 L CG 26.320 - 225 N N 120.938 - 225 N HN 7.670 - 225 N C 170.735 - 225 N CA 53.120 - 225 N CB 36.770 - 226 F N 114.688 - 226 F HN 8.000 - 226 F C 175.515 - 226 F CA 55.390 - 226 F CB 45.670 - 227 A N 120.868 - 227 A HN 8.720 - 227 A C 175.245 - 227 A CA 51.960 - 227 A CB 22.760 - 228 M N 119.568 - 228 M HN 8.820 - 228 M C 174.475 - 228 M CA 54.760 - 228 M CB 40.010 - 228 M CG 33.550 - 229 L N 123.888 - 229 L HN 9.230 - 229 L C 176.055 - 229 L CA 52.820 - 229 L CB 46.360 - 229 L CG 26.310 - 230 G N 108.148 - 230 G HN 8.910 - 230 G C 170.175 - 230 G CA 42.420 - 231 L N 123.968 - 231 L HN 7.860 - 231 L C 174.695 - 231 L CA 53.080 - 231 L CB 44.590 - 231 L CG 25.040 - 232 G N 115.838 - 232 G HN 9.000 - 232 G CA 44.900 - 233 P C 175.355 - 233 P CA 62.630 - 233 P CB 31.540 - 234 N N 119.508 - 234 N HN 7.980 - 234 N C 175.055 - 234 N CA 51.340 - 234 N CB 38.930 - 235 W N 125.148 - 235 W HN 8.030 - 235 W C 175.485 - 235 W CA 55.700 - 235 W CB 30.110 - 236 E N 127.058 - 236 E HN 7.800 - 236 E CA 57.750 - 236 E CB 30.490 - 236 E CG 35.560 - -S2 -3 0.534948065989 G -4 0.567038020212 E -5 0.640074982876 N -6 0.744345395828 R -7 0.831303627992 A -8 0.87381746164 V -9 0.826168890497 V -10 0.792761846373 P -11 0.776739543738 I -12 0.806354154007 E -13 0.823961322516 S -14 0.842038713687 N -15 0.858651643613 P -16 0.888265560116 E -17 0.902730227577 V -18 0.905523554564 F -19 0.895025908914 T -20 0.89395200917 N -21 0.894654562976 F -22 0.901869247222 A -23 0.898557024251 H -24 0.884213006149 K -25 0.844283748767 L -26 0.805437199159 G -27 0.774672104516 L -28 0.786581607546 K -29 0.806732452299 N -30 0.84350908429 E -31 0.850771575252 W -32 0.858955689249 A -33 0.859196458344 Y -34 0.861184775553 F -35 0.858611739757 D -36 0.835833706009 I -37 0.833583312215 Y -38 0.834293272761 S -45 0.835286008118 L -46 0.826952274427 A -47 0.82828163572 F -48 0.853836305632 L -49 0.886288264682 P -50 0.908315375858 R -51 0.896188703959 P -52 0.868271605462 V -53 0.846519382237 K -54 0.850674864244 A -55 0.874391016658 I -56 0.901851249892 V -57 0.912015143637 L -58 0.903313094517 L -59 0.87194264547 F -60 0.822529556775 P -61 0.727446952955 I -62 0.696882817852 N -63 0.687646667582 E -64 0.719358163364 D -65 0.626375142876 R -66 0.510815265752 K -67 0.440747804292 S -68 0.430891733632 S -69 0.444545790434 T -70 0.445230956291 S -71 0.434234117933 Q -72 0.426965014182 Q -73 0.436466403619 I -74 0.47519176163 T -75 0.547697998546 S -76 0.61964149163 S -77 0.709714369617 Y -78 0.780523190131 D -79 0.85741689018 V -80 0.886684351975 I -81 0.91239266131 W -82 0.91180589172 F -83 0.872914084622 K -84 0.839319280832 Q -85 0.817957977682 S -86 0.823005903989 V -87 0.820046544517 K -88 0.826670307757 N -89 0.839456034103 A -90 0.861674290971 C -91 0.876198598307 G -92 0.887707401387 L -93 0.901992744786 Y -94 0.913309916703 A -95 0.925237903063 I -96 0.926874903658 L -97 0.916702127716 H -98 0.88722012438 S -99 0.872898077468 L -100 0.863857715447 S -101 0.875380617457 N -102 0.861906309404 N -103 0.862173441863 Q -104 0.850996067802 S -105 0.857473444752 L -106 0.850640073775 L -107 0.843748977942 E -108 0.83082792085 P -109 0.846043249266 G -110 0.865001953454 S -111 0.904860456898 D -112 0.911680193789 L -113 0.925985222385 D -114 0.913459118037 N -115 0.900758606126 F -116 0.880512202509 L -117 0.852568817218 K -118 0.818142181612 S -119 0.775951750339 Q -127 0.762151679508 N -128 0.835288819179 R -129 0.852044961006 F -130 0.850435769978 D -131 0.857149993747 D -132 0.879808454289 V -133 0.912340008076 T -134 0.925197909479 T -135 0.923068176859 D -136 0.909380423044 Q -137 0.90119465155 F -138 0.901816740724 V -139 0.908164796178 L -140 0.910369769513 N -141 0.911431320029 V -142 0.905253185813 I -143 0.890833603999 K -144 0.871170215098 E -145 0.863064981907 N -146 0.873695163215 V -147 0.88905158184 Q -148 0.893982374495 T -149 0.873599039673 F -150 0.838590358612 S -151 0.815751448274 T -152 0.8216577019 G -153 0.831758190487 Q -154 0.837568711731 S -155 0.816837153986 E -156 0.814111573794 A -157 0.80582551464 P -158 0.809970132016 E -159 0.804785277393 A -160 0.803848026379 T -161 0.804690209368 A -162 0.808754978674 D -163 0.809478677507 T -164 0.817115536365 N -165 0.839976253607 L -166 0.878111991392 H -167 0.898593355126 Y -168 0.890383412123 I -169 0.880693406952 T -170 0.881250082247 Y -171 0.887450460681 V -172 0.848019781029 E -173 0.805971213275 E -174 0.797113220602 N -175 0.831840892607 G -176 0.87923903204 G -177 0.890465450817 I -178 0.888147786508 F -179 0.883195652055 E -180 0.88936261501 L -181 0.882019511156 D -182 0.850904585327 G -183 0.772035597796 R -184 0.725755802137 N -185 0.723761994804 L -186 0.770516039692 S -187 0.819460035955 G -188 0.833227030113 P -189 0.835162990741 L -190 0.84823575638 Y -191 0.860423638426 L -192 0.867868946231 G -193 0.752427456689 K -194 0.66345789376 S -199 0.870911816461 T -200 0.868886195389 D -201 0.85770340486 L -202 0.846788797578 I -203 0.856707650537 E -204 0.878781457905 Q -205 0.900657074436 E -206 0.910576494138 L -207 0.912566440647 V -208 0.915904506906 R -209 0.91198515346 V -210 0.910975997315 R -211 0.909837068737 V -212 0.91250601888 A -213 0.915373333915 S -214 0.911379394302 Y -215 0.891139051638 M -216 0.835035262593 E -217 0.773608823753 N -218 0.762172663558 A -219 0.791494457378 N -220 0.854932104515 E -221 0.880299189355 E -222 0.887365591471 D -223 0.87671367379 V -224 0.873630023044 L -225 0.880668303268 N -226 0.893127237299 F -227 0.9023314382 A -228 0.91027680912 M -229 0.915605841333 L -230 0.917632617628 G -231 0.902456461319 L -232 0.869874972597 G -233 0.824728984555 P -234 0.792529491533 N -235 0.767928960846 W -236 0.762894615974 E - -pH -6.00 diff --git a/train_model/shifts/4987.tab b/train_model/shifts/4987.tab deleted file mode 100644 index c6c1b33..0000000 --- a/train_model/shifts/4987.tab +++ /dev/null @@ -1,2085 +0,0 @@ -REMARK 1 K CA 56.411 87.103 28.768 -REMARK 1 K CB 32.811 87.103 28.768 -REMARK 1 K C 176.400 87.103 28.768 -REMARK 2 T N 116.889 82.457 28.768 -REMARK 2 T HN 8.200 82.457 28.768 -REMARK 2 T CA 62.211 82.457 28.768 -REMARK 2 T CB 69.711 82.457 28.768 -REMARK 2 T C 174.300 82.457 28.768 -REMARK 3 E N 123.289 72.503 28.768 -REMARK 3 E HN 8.540 72.503 28.768 -REMARK 3 E CA 56.211 72.503 28.768 -REMARK 3 E CB 31.011 72.503 28.768 -REMARK 3 E C 176.000 72.503 28.768 -REMARK 4 E N 123.089 61.983 28.768 -REMARK 4 E HN 8.510 61.983 28.768 -REMARK 4 E CA 56.911 61.983 28.768 -REMARK 4 E CB 30.111 61.983 28.768 -REMARK 4 E C 176.900 61.983 28.768 -REMARK 5 G N 111.189 53.100 28.768 -REMARK 5 G HN 8.620 53.100 28.768 -REMARK 5 G CA 45.811 53.100 28.768 -REMARK 5 G C 172.200 53.100 28.768 -REMARK 6 K N 119.889 47.740 28.768 -REMARK 6 K HN 7.710 47.740 28.768 -REMARK 6 K CA 55.111 47.740 28.768 -REMARK 6 K CB 35.111 47.740 28.768 -REMARK 6 K C 173.500 47.740 28.768 -REMARK 26 K N 123.389 48.167 28.768 -REMARK 26 K HN 7.640 48.167 28.768 -REMARK 26 K CA 59.811 48.167 28.768 -REMARK 26 K CB 31.911 48.167 28.768 -REMARK 26 K C 178.100 48.167 28.768 -REMARK 27 F N 120.789 48.810 28.768 -REMARK 27 F HN 8.060 48.810 28.768 -REMARK 27 F CA 61.511 48.810 28.768 -REMARK 27 F CB 39.211 48.810 28.768 -REMARK 27 F C 178.900 48.810 28.768 -REMARK 28 E N 124.789 54.300 28.768 -REMARK 28 E HN 8.880 54.300 28.768 -REMARK 28 E CA 59.211 54.300 28.768 -REMARK 28 E CB 29.811 54.300 28.768 -REMARK 28 E C 179.800 54.300 28.768 -REMARK 29 K N 122.589 58.887 28.768 -REMARK 29 K HN 8.100 58.887 28.768 -REMARK 29 K CA 59.411 58.887 28.768 -REMARK 29 K CB 31.311 58.887 28.768 -REMARK 29 K C 178.300 58.887 28.768 -REMARK 30 D N 116.989 58.227 28.768 -REMARK 30 D HN 7.580 58.227 28.768 -REMARK 30 D CA 56.611 58.227 28.768 -REMARK 30 D CB 41.011 58.227 28.768 -REMARK 30 D C 178.200 58.227 28.768 -REMARK 31 T N 107.789 54.000 28.768 -REMARK 31 T HN 7.910 54.000 28.768 -REMARK 31 T CA 62.811 54.000 28.768 -REMARK 31 T CB 72.211 54.000 28.768 -REMARK 31 T C 176.200 54.000 28.768 -REMARK 32 G N 113.289 52.133 28.768 -REMARK 32 G HN 8.590 52.133 28.768 -REMARK 32 G CA 45.511 52.133 28.768 -REMARK 32 G C 173.400 52.133 28.768 -REMARK 33 I N 124.889 48.680 28.768 -REMARK 33 I HN 7.750 48.680 28.768 -REMARK 33 I CA 58.911 48.680 28.768 -REMARK 33 I CB 35.711 48.680 28.768 -REMARK 33 I C 173.700 48.680 28.768 -REMARK 52 A N 118.189 48.403 28.768 -REMARK 52 A HN 7.740 48.403 28.768 -REMARK 52 A CA 53.311 48.403 28.768 -REMARK 52 A CB 18.211 48.403 28.768 -REMARK 52 A C 178.400 48.403 28.768 -REMARK 53 T N 106.889 52.260 28.768 -REMARK 53 T HN 7.260 52.260 28.768 -REMARK 53 T CA 61.611 52.260 28.768 -REMARK 53 T CB 69.911 52.260 28.768 -REMARK 53 T C 175.200 52.260 28.768 -REMARK 54 G N 109.589 52.890 28.768 -REMARK 54 G HN 7.810 52.890 28.768 -REMARK 54 G CA 45.711 52.890 28.768 -REMARK 54 G C 173.500 52.890 28.768 -REMARK 55 D N 119.789 52.160 28.768 -REMARK 55 D HN 7.550 52.160 28.768 -REMARK 55 D CA 53.611 52.160 28.768 -REMARK 55 D CB 42.211 52.160 28.768 -REMARK 55 D C 175.100 52.160 28.768 -REMARK 80 T N 115.289 51.470 28.768 -REMARK 80 T HN 8.720 51.470 28.768 -REMARK 80 T CA 57.611 51.470 28.768 -REMARK 80 T CB 69.311 51.470 28.768 -REMARK 81 P CA 62.211 55.463 28.768 -REMARK 81 P CB 31.711 55.463 28.768 -REMARK 81 P C 177.400 55.463 28.768 -REMARK 82 D N 124.089 55.610 28.768 -REMARK 82 D HN 9.070 55.610 28.768 -REMARK 82 D CA 53.711 55.610 28.768 -REMARK 82 D CB 41.511 55.610 28.768 -REMARK 83 K N 123.789 53.573 28.768 -REMARK 83 K HN 8.570 53.573 28.768 -REMARK 83 K CA 59.911 53.573 28.768 -REMARK 83 K CB 31.711 53.573 28.768 -REMARK 83 K C 177.500 53.573 28.768 -REMARK 84 A N 119.889 48.553 28.768 -REMARK 84 A HN 8.210 48.553 28.768 -REMARK 84 A CA 54.811 48.553 28.768 -REMARK 84 A CB 17.611 48.553 28.768 -REMARK 84 A C 180.100 48.553 28.768 -REMARK 173 N CA 54.211 55.120 28.768 -REMARK 173 N CB 37.311 55.120 28.768 -REMARK 173 N C 175.200 55.120 28.768 -REMARK 174 G N 102.689 50.817 28.768 -REMARK 174 G HN 7.480 50.817 28.768 -REMARK 174 G CA 45.611 50.817 28.768 -REMARK 174 G C 173.100 50.817 28.768 - -DATA SEQUENCE KTEEGKLVIW INGDKGYNGL AEVGKKFEKD TGIKVTVEHP DKLEEKFPQV -DATA SEQUENCE AATGDGPDII FWAHDRFGGY AQSGLLAEIT PDKAFQDKLY PFTWDAVRYN -DATA SEQUENCE GKLIAYPIAV EALSLIYNKD LLPNPPKTWE EIPALDKELK AKGKSALMFN -DATA SEQUENCE LQEPYFTWPL IAADGGYAFK YENGKYDIKD VGVDNAGAKA GLTFLVDLIK -DATA SEQUENCE NKHMNADTDY SIAEAAFNKG ETAMTINGPW AWSNIDTSKV NYGVTVLPTF -DATA SEQUENCE KGQPSKPFVG VLSAGINAAS PNKELAKEFL ENYLLTDEGL EAVNKDKPLG -DATA SEQUENCE AVALKSYEEE LAKDPRIAAT MENAQKGEIM PNIPQMSAFW YAVRTAVINA -DATA SEQUENCE ASGRQTVDEA LKDAQTRITK -DATA SEQUENCE ASGRQTVDEA LKDAQTRITK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 7 L N 119.289 - 7 L HN 8.420 - 7 L CA 53.431 - 7 L CB 46.671 - 7 L C 175.200 - 8 V N 126.189 - 8 V HN 10.010 - 8 V CA 62.051 - 8 V CB 33.911 - 8 V C 175.700 - 9 I N 128.989 - 9 I HN 9.100 - 9 I CA 60.181 - 9 I CB 41.591 - 9 I C 174.700 - 10 W N 127.289 - 10 W HN 8.820 - 10 W CA 53.961 - 10 W CB 33.021 - 10 W C 173.900 - 11 I N 122.789 - 11 I HN 8.760 - 11 I CA 59.981 - 11 I CB 41.691 - 11 I C 170.900 - 12 N N 122.789 - 12 N HN 9.260 - 12 N CA 54.361 - 12 N CB 40.221 - 12 N C 177.400 - 13 G N 105.989 - 13 G HN 7.950 - 13 G CA 45.611 - 13 G C 173.000 - 14 D N 116.289 - 14 D HN 7.140 - 14 D CA 52.561 - 14 D CB 38.621 - 14 D C 174.700 - 15 K N 115.589 - 15 K HN 7.340 - 15 K CA 52.201 - 15 K CB 34.121 - 15 K C 179.000 - 16 G N 110.189 - 16 G HN 9.410 - 16 G CA 47.811 - 16 G C 175.400 - 17 Y N 121.489 - 17 Y HN 8.310 - 17 Y CA 59.261 - 17 Y CB 37.121 - 17 Y C 177.600 - 18 N N 125.089 - 18 N HN 7.990 - 18 N CA 56.261 - 18 N CB 37.321 - 18 N C 179.000 - 19 G N 113.289 - 19 G HN 9.250 - 19 G CA 47.011 - 19 G C 176.000 - 20 L N 122.289 - 20 L HN 8.380 - 20 L CA 57.631 - 20 L CB 41.771 - 20 L C 178.600 - 21 A N 121.689 - 21 A HN 8.030 - 21 A CA 55.191 - 21 A CB 17.811 - 21 A C 180.500 - 22 E N 120.989 - 22 E HN 7.780 - 22 E CA 59.801 - 22 E CB 28.781 - 22 E C 180.100 - 23 V N 123.789 - 23 V HN 7.740 - 23 V CA 66.951 - 23 V CB 31.611 - 23 V C 179.400 - 24 G N 107.189 - 24 G HN 8.640 - 24 G CA 47.111 - 24 G C 175.100 - 25 K N 123.289 - 25 K HN 8.310 - 25 K CA 59.401 - 25 K CB 32.221 - 25 K C 179.400 - 34 K N 125.289 - 34 K HN 7.710 - 34 K CA 56.701 - 34 K CB 33.121 - 34 K C 175.600 - 35 V N 125.589 - 35 V HN 8.450 - 35 V CA 61.251 - 35 V CB 33.311 - 35 V C 175.700 - 36 T N 125.789 - 36 T HN 9.100 - 36 T CA 61.441 - 36 T CB 71.021 - 36 T C 172.600 - 37 V N 128.089 - 37 V HN 8.880 - 37 V CA 61.851 - 37 V CB 32.711 - 37 V C 175.300 - 38 E N 127.889 - 38 E HN 9.610 - 38 E CA 54.301 - 38 E CB 33.381 - 38 E C 173.500 - 39 H N 116.189 - 39 H HN 8.370 - 39 H CA 51.161 - 39 H CB 28.721 - 40 P CA 62.201 - 40 P CB 30.921 - 40 P C 176.900 - 41 D N 122.589 - 41 D HN 8.250 - 41 D CA 54.961 - 41 D CB 41.021 - 41 D C 176.400 - 42 K N 120.189 - 42 K HN 8.670 - 42 K CA 56.201 - 42 K CB 29.021 - 42 K C 178.600 - 43 L N 120.389 - 43 L HN 7.380 - 43 L CA 58.931 - 43 L CB 40.671 - 43 L C 175.300 - 44 E N 125.789 - 44 E HN 10.720 - 44 E CA 57.101 - 44 E CB 24.881 - 44 E C 178.400 - 45 E N 120.589 - 45 E HN 7.090 - 45 E CA 57.001 - 45 E CB 30.781 - 45 E C 178.600 - 46 K N 120.789 - 46 K HN 8.150 - 46 K CA 58.601 - 46 K CB 33.621 - 46 K C 179.000 - 47 F N 118.189 - 47 F HN 8.620 - 47 F CA 63.361 - 47 F CB 36.321 - 48 P CA 65.501 - 48 P CB 30.621 - 48 P C 177.700 - 49 Q N 115.289 - 49 Q HN 7.030 - 49 Q CA 57.901 - 49 Q CB 28.981 - 49 Q C 178.200 - 50 V N 110.889 - 50 V HN 7.570 - 50 V CA 61.951 - 50 V CB 32.711 - 50 V C 178.000 - 51 A N 125.389 - 51 A HN 8.090 - 51 A CA 55.091 - 51 A CB 18.211 - 51 A C 179.800 - 56 G N 107.089 - 56 G HN 8.160 - 56 G CA 43.411 - 57 P CA 61.901 - 57 P CB 31.021 - 57 P C 174.900 - 58 D N 118.889 - 58 D HN 8.660 - 58 D CA 58.161 - 58 D CB 43.721 - 58 D C 175.400 - 59 I N 114.989 - 59 I HN 7.610 - 59 I CA 59.081 - 59 I CB 42.891 - 59 I C 173.600 - 60 I N 125.289 - 60 I HN 8.810 - 60 I CA 57.781 - 60 I CB 41.591 - 60 I C 172.600 - 61 F N 126.489 - 61 F HN 8.860 - 61 F CA 55.761 - 61 F CB 41.921 - 61 F C 177.200 - 62 W N 120.689 - 62 W HN 9.280 - 62 W CA 56.261 - 62 W CB 30.121 - 62 W C 174.200 - 63 A N 126.389 - 63 A HN 6.120 - 63 A CA 53.591 - 63 A CB 18.911 - 63 A C 179.000 - 64 H N 117.889 - 64 H HN 8.250 - 64 H CA 59.861 - 64 H CB 30.321 - 64 H C 177.100 - 65 D N 118.089 - 65 D HN 8.000 - 65 D CA 56.161 - 65 D CB 42.021 - 65 D C 177.700 - 66 R N 116.189 - 66 R HN 6.910 - 66 R CA 56.001 - 66 R CB 34.121 - 66 R C 177.900 - 67 F N 117.389 - 67 F HN 7.790 - 67 F CA 61.661 - 67 F CB 37.321 - 67 F C 177.400 - 68 G N 109.789 - 68 G HN 7.300 - 68 G CA 46.611 - 68 G C 176.200 - 69 G N 107.689 - 69 G HN 8.130 - 69 G CA 46.311 - 69 G C 176.500 - 70 Y N 119.589 - 70 Y HN 6.690 - 70 Y CA 57.061 - 70 Y CB 35.721 - 70 Y C 178.100 - 71 A N 123.089 - 71 A HN 8.620 - 71 A CA 54.391 - 71 A CB 18.711 - 71 A C 182.100 - 72 Q N 122.989 - 72 Q HN 8.890 - 72 Q CA 58.601 - 72 Q CB 28.281 - 72 Q C 177.600 - 73 S N 112.589 - 73 S HN 7.300 - 73 S CA 59.161 - 73 S CB 64.121 - 73 S C 173.500 - 74 G N 109.989 - 74 G HN 8.110 - 74 G CA 45.711 - 74 G C 176.000 - 75 L N 114.389 - 75 L HN 7.770 - 75 L CA 55.431 - 75 L CB 43.071 - 75 L C 177.500 - 76 L N 116.889 - 76 L HN 7.630 - 76 L CA 52.631 - 76 L CB 44.171 - 76 L C 176.800 - 77 A N 126.689 - 77 A HN 9.010 - 77 A CA 50.991 - 77 A CB 19.111 - 77 A C 176.400 - 78 E N 122.189 - 78 E HN 8.300 - 78 E CA 56.701 - 78 E CB 29.581 - 78 E C 176.100 - 79 I N 125.489 - 79 I HN 8.160 - 79 I CA 59.381 - 79 I CB 38.191 - 79 I C 175.600 - 85 F N 119.089 - 85 F HN 7.920 - 85 F CA 62.161 - 85 F CB 39.121 - 85 F C 178.200 - 86 Q N 118.089 - 86 Q HN 8.560 - 86 Q CA 59.801 - 86 Q CB 28.581 - 86 Q C 179.900 - 87 D N 117.189 - 87 D HN 8.070 - 87 D CA 55.961 - 87 D CB 40.921 - 87 D C 176.400 - 88 K N 117.889 - 88 K HN 7.790 - 88 K CA 58.301 - 88 K CB 32.421 - 88 K C 176.700 - 89 L N 119.789 - 89 L HN 7.600 - 89 L CA 53.131 - 89 L CB 42.771 - 89 L C 176.700 - 90 Y N 117.289 - 90 Y HN 7.700 - 90 Y CA 58.861 - 90 Y CB 38.921 - 91 P CA 66.801 - 91 P CB 31.921 - 91 P C 178.800 - 92 F N 112.689 - 92 F HN 7.940 - 92 F CA 59.261 - 92 F CB 36.821 - 92 F C 177.100 - 93 T N 113.589 - 93 T HN 7.190 - 93 T CA 64.741 - 93 T CB 67.321 - 93 T C 175.900 - 94 W N 120.989 - 94 W HN 6.560 - 94 W CA 58.661 - 94 W CB 29.621 - 94 W C 178.300 - 95 D N 115.489 - 95 D HN 7.460 - 95 D CA 57.161 - 95 D CB 40.121 - 95 D C 178.500 - 96 A N 120.089 - 96 A HN 6.940 - 96 A CA 54.191 - 96 A CB 17.511 - 96 A C 177.300 - 97 V N 107.189 - 97 V HN 7.050 - 97 V CA 59.751 - 97 V CB 30.811 - 97 V C 172.300 - 98 R N 122.289 - 98 R HN 7.020 - 98 R CA 55.001 - 98 R CB 31.421 - 98 R C 176.300 - 99 Y N 128.189 - 99 Y HN 9.590 - 99 Y CA 57.961 - 99 Y CB 42.021 - 99 Y C 175.500 - 100 N N 129.389 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RVTKIIVDRL GVDEADVKLE ASFKEDLGAD SLDVVELVME -DATA SEQUENCE LEDEFDMEIS DEDAEKIATV GDAVNYIQNQ Q - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 6 A N 126.090 - 6 A HN 8.460 - 6 A CA 53.788 - 6 A CB 18.803 - 6 A HA 4.349 - 7 D N 119.900 - 7 D HN 8.250 - 7 D CA 55.428 - 7 D CB 41.433 - 7 D HA 4.620 - 8 T N 117.080 - 8 T HN 8.150 - 8 T CA 67.735 - 8 T CB 68.210 - 8 T HA 3.953 - 9 L N 121.398 - 9 L HN 8.537 - 9 L CA 58.493 - 9 L CB 40.789 - 9 L HA 3.987 - 10 E N 124.180 - 10 E HN 8.700 - 10 E CA 60.291 - 10 E CB 29.354 - 10 E HA 4.025 - 11 R N 119.740 - 11 R HN 8.120 - 11 R CA 59.725 - 11 R CB 32.573 - 11 R HA 4.084 - 12 V N 119.220 - 12 V HN 8.790 - 12 V CA 66.938 - 12 V CB 31.919 - 12 V HA 3.661 - 13 T N 116.860 - 13 T HN 8.650 - 13 T CA 68.405 - 13 T CB 68.510 - 13 T HA 3.710 - 14 K N 120.341 - 14 K HN 7.604 - 14 K CA 59.613 - 14 K CB 32.145 - 14 K HA 3.958 - 15 I N 118.430 - 15 I HN 7.180 - 15 I CA 64.540 - 15 I CB 38.450 - 15 I HA 3.876 - 16 I N 120.127 - 16 I HN 8.163 - 16 I CA 66.190 - 16 I CB 38.090 - 16 I HA 3.497 - 17 V N 120.998 - 17 V HN 8.787 - 17 V CA 66.897 - 17 V CB 32.093 - 17 V HA 3.530 - 18 D N 119.440 - 18 D HN 8.160 - 18 D CA 57.160 - 18 D CB 40.840 - 18 D HA 4.403 - 19 R N 116.400 - 19 R HN 8.320 - 19 R CA 57.400 - 19 R CB 30.426 - 19 R HA 4.343 - 20 L N 114.550 - 20 L HN 8.740 - 20 L CA 54.610 - 20 L CB 42.300 - 20 L HA 4.618 - 21 G N 108.960 - 21 G HN 8.040 - 21 G CA 47.008 - 21 G HA2 4.062 - 21 G HA3 3.949 - 22 V N 109.450 - 22 V HN 6.400 - 22 V CA 58.898 - 22 V CB 32.674 - 22 V HA 4.432 - 23 D N 121.138 - 23 D HN 8.563 - 23 D CA 53.950 - 23 D CB 42.550 - 23 D HA 4.584 - 24 E N 125.620 - 24 E HN 8.960 - 24 E CA 60.238 - 24 E CB 29.244 - 24 E HA 3.635 - 25 A N 120.274 - 25 A HN 8.710 - 25 A CA 53.962 - 25 A CB 18.575 - 25 A HA 4.069 - 26 D N 114.938 - 26 D HN 7.755 - 26 D CA 54.826 - 26 D CB 40.982 - 26 D HA 4.579 - 27 V N 121.540 - 27 V HN 7.600 - 27 V CA 63.848 - 27 V CB 29.286 - 27 V HA 3.534 - 28 K N 125.230 - 28 K HN 6.710 - 28 K CA 53.442 - 28 K CB 35.286 - 28 K HA 4.646 - 29 L N 121.333 - 29 L HN 8.813 - 29 L CA 58.078 - 29 L CB 41.271 - 29 L HA 3.680 - 30 E N 114.260 - 30 E HN 9.040 - 30 E CA 56.780 - 30 E CB 28.812 - 30 E HA 4.196 - 31 A N 123.100 - 31 A HN 7.690 - 31 A CA 52.218 - 31 A CB 18.790 - 31 A HA 4.349 - 32 S N 118.570 - 32 S HN 10.010 - 32 S CA 55.929 - 32 S CB 63.594 - 32 S HA 4.763 - 33 F N 125.969 - 33 F HN 8.223 - 33 F CA 61.974 - 33 F CB 38.233 - 33 F HA 4.137 - 34 K N 115.860 - 34 K HN 8.720 - 34 K CA 58.481 - 34 K CB 33.011 - 34 K HA 4.757 - 35 E N 115.590 - 35 E HN 8.180 - 35 E CA 59.380 - 35 E CB 29.761 - 35 E HA 4.205 - 36 D N 114.840 - 36 D HN 7.870 - 36 D CA 56.251 - 36 D CB 42.100 - 36 D HA 4.990 - 37 L N 115.590 - 37 L HN 7.370 - 37 L CA 54.336 - 37 L CB 41.465 - 37 L HA 4.585 - 38 G N 105.860 - 38 G HN 7.260 - 38 G CA 46.498 - 38 G HA2 3.867 - 38 G HA3 3.953 - 39 A N 123.350 - 39 A HN 8.460 - 39 A CA 51.485 - 39 A CB 20.551 - 39 A HA 4.596 - 40 D N 122.510 - 40 D HN 9.240 - 40 D CA 52.131 - 40 D CB 41.825 - 40 D HA 4.902 - 42 L N 124.410 - 42 L HN 7.990 - 42 L CA 57.614 - 42 L CB 40.853 - 42 L HA 4.199 - 43 D N 119.990 - 43 D HN 8.345 - 43 D CA 57.460 - 43 D CB 41.670 - 43 D HA 4.320 - 44 V N 117.510 - 44 V HN 7.810 - 44 V CA 67.352 - 44 V CB 31.176 - 44 V HA 3.303 - 45 V N 119.800 - 45 V HN 7.400 - 45 V CA 66.581 - 45 V CB 31.789 - 45 V HA 3.587 - 46 E N 118.710 - 46 E HN 7.960 - 46 E CA 59.382 - 46 E CB 28.896 - 46 E HA 4.081 - 47 L N 121.970 - 47 L HN 8.500 - 47 L CA 58.322 - 47 L CB 41.972 - 47 L HA 3.892 - 48 V N 119.976 - 48 V HN 8.462 - 48 V CA 67.709 - 48 V CB 30.982 - 48 V HA 3.372 - 49 M N 118.371 - 49 M HN 7.761 - 49 M CA 59.250 - 49 M CB 32.849 - 49 M HA 4.457 - 50 E N 120.050 - 50 E HN 8.070 - 50 E CA 59.627 - 50 E CB 29.187 - 50 E HA 4.279 - 51 L N 121.380 - 51 L HN 8.650 - 51 L CA 58.423 - 51 L CB 41.323 - 51 L HA 4.203 - 52 E N 119.060 - 52 E HN 8.550 - 52 E CA 60.141 - 52 E CB 30.143 - 52 E HA 3.967 - 53 D N 117.489 - 53 D HN 7.628 - 53 D CA 56.576 - 53 D CB 41.247 - 53 D HA 4.568 - 54 E N 120.450 - 54 E HN 8.470 - 54 E CA 58.119 - 54 E CB 29.437 - 54 E HA 4.011 - 55 F N 112.710 - 55 F HN 8.060 - 55 F CA 58.498 - 55 F CB 38.777 - 55 F HA 4.493 - 56 D N 121.736 - 56 D HN 7.786 - 56 D CA 54.893 - 56 D CB 38.950 - 56 D HA 4.469 - 57 M N 115.650 - 57 M HN 8.450 - 57 M CA 54.077 - 57 M CB 36.367 - 57 M HA 4.894 - 58 E N 120.277 - 58 E HN 8.364 - 58 E CA 55.196 - 58 E CB 31.586 - 58 E HA 4.650 - 59 I N 127.860 - 59 I HN 9.560 - 59 I CA 60.735 - 59 I CB 38.509 - 59 I HA 4.289 - 60 S N 125.490 - 60 S HN 9.050 - 60 S CA 57.946 - 60 S CB 64.484 - 60 S HA 4.400 - 61 D N 122.750 - 61 D HN 8.860 - 61 D CA 57.727 - 61 D CB 39.700 - 61 D HA 4.308 - 62 E N 118.570 - 62 E HN 8.580 - 62 E CA 59.336 - 62 E CB 29.207 - 62 E HA 4.020 - 63 D N 120.246 - 63 D HN 7.665 - 63 D CA 56.660 - 63 D CB 40.093 - 63 D HA 4.444 - 64 A N 123.305 - 64 A HN 8.617 - 64 A CA 54.951 - 64 A CB 18.227 - 64 A HA 3.672 - 65 E N 115.320 - 65 E HN 7.490 - 65 E CA 57.996 - 65 E CB 29.681 - 65 E HA 4.025 - 66 K N 115.620 - 66 K HN 7.190 - 66 K CA 55.845 - 66 K CB 32.779 - 66 K HA 4.317 - 67 I N 121.610 - 67 I HN 7.310 - 67 I CA 61.855 - 67 I CB 36.734 - 67 I HA 3.959 - 68 A N 130.810 - 68 A HN 9.070 - 68 A CA 52.801 - 68 A CB 21.586 - 68 A HA 4.822 - 69 T N 110.250 - 69 T HN 8.430 - 69 T CA 58.184 - 69 T CB 73.500 - 69 T HA 5.011 - 70 V N 120.620 - 70 V HN 7.947 - 70 V CA 66.682 - 70 V CB 31.422 - 70 V HA 3.299 - 71 G N 107.760 - 71 G HN 9.380 - 71 G CA 47.423 - 71 G HA2 3.693 - 71 G HA3 3.895 - 72 D N 122.110 - 72 D HN 8.220 - 72 D CA 57.280 - 72 D CB 41.868 - 72 D HA 4.509 - 73 A N 122.859 - 73 A HN 7.782 - 73 A CA 55.462 - 73 A CB 16.775 - 73 A HA 4.020 - 74 V N 117.120 - 74 V HN 8.300 - 74 V CA 66.813 - 74 V CB 31.807 - 74 V HA 3.293 - 75 N N 117.260 - 75 N HN 8.710 - 75 N CA 55.950 - 75 N CB 38.084 - 75 N HA 4.374 - 76 Y N 120.256 - 76 Y HN 7.952 - 76 Y CA 62.101 - 76 Y CB 38.190 - 76 Y HA 4.005 - 77 I N 119.030 - 77 I HN 7.860 - 77 I CA 64.537 - 77 I CB 38.180 - 77 I HA 3.377 - 78 Q N 117.080 - 78 Q HN 8.360 - 78 Q CA 58.056 - 78 Q CB 29.027 - 78 Q HA 4.029 - -S2 -6 0.797291397147 A -7 0.828955697923 D -8 0.891658230313 T -9 0.902707684512 L -10 0.903953638498 E -11 0.907219302711 R -12 0.917685124949 V -13 0.920891150268 T -14 0.91465809731 K -15 0.912899367443 I -16 0.917505647797 I -17 0.910876642208 V -18 0.885033464081 D -19 0.816240643483 R -20 0.806826074736 L -21 0.807525431424 G -22 0.868450530563 V -23 0.874046843911 D -24 0.886294165033 E -25 0.861699485118 A -26 0.861109536364 D -27 0.863077338608 V -28 0.877089828513 K -29 0.857316752748 L -30 0.830344542501 E -31 0.827794158578 A -32 0.856065165777 S -33 0.886369348463 F -34 0.8945827072 K -35 0.887082943362 E -36 0.871661740021 D -37 0.833902665924 L -38 0.79083447952 G -39 0.769229434798 A -40 0.768938803345 D -42 0.845057901517 L -43 0.896444683244 D -44 0.918902977983 V -45 0.916562585533 V -46 0.910226720387 E -47 0.904076585548 L -48 0.903127310152 V -49 0.886246768408 M -50 0.875460168247 E -51 0.870704813901 L -52 0.875646524422 E -53 0.861390818814 D -54 0.823240697034 E -55 0.807748071442 F -56 0.806094989452 D -57 0.822303866165 M -58 0.790357079238 E -59 0.795638361513 I -60 0.810073795054 S -61 0.869000831724 D -62 0.883474742358 E -63 0.886933833946 D -64 0.867201991862 A -65 0.831517911704 E -66 0.785841857655 K -67 0.785458768457 I -68 0.821887741187 A -69 0.879870968306 T -70 0.90141936317 V -71 0.896489897259 G -72 0.900096297193 D -73 0.899646262931 A -74 0.906469153129 V -75 0.902647927483 N -76 0.90068738174 Y -77 0.896256077727 I -78 0.893962392027 Q - -pH -6.40 diff --git a/train_model/shifts/4992.tab b/train_model/shifts/4992.tab deleted file mode 100644 index 3bb5c18..0000000 --- a/train_model/shifts/4992.tab +++ /dev/null @@ -1,694 +0,0 @@ -REMARK 2 S HN 7.796 26.213 13.404 -REMARK 2 S N 114.830 26.213 13.404 -REMARK 2 S HA 4.804 26.213 13.404 -REMARK 23 S HN 9.949 21.570 13.404 -REMARK 23 S HA 4.156 21.570 13.404 -REMARK 23 S C 175.751 21.570 13.404 -REMARK 23 S CA 61.683 21.570 13.404 -REMARK 23 S CB 62.661 21.570 13.404 -REMARK 23 S N 117.499 21.570 13.404 -REMARK 24 D HN 7.903 25.237 13.404 -REMARK 24 D HA 4.709 25.237 13.404 -REMARK 24 D C 177.090 25.237 13.404 -REMARK 24 D CA 52.877 25.237 13.404 -REMARK 24 D CB 40.304 25.237 13.404 -REMARK 24 D N 118.975 25.237 13.404 -REMARK 25 G HN 8.024 23.793 13.404 -REMARK 25 G HA2 4.257 23.793 13.404 -REMARK 25 G HA3 3.689 23.793 13.404 -REMARK 25 G C 174.440 23.793 13.404 -REMARK 25 G CA 44.989 23.793 13.404 -REMARK 25 G N 108.073 23.793 13.404 -REMARK 109 K HN 8.595 23.317 13.404 -REMARK 109 K HA 4.829 23.317 13.404 -REMARK 109 K C 175.636 23.317 13.404 -REMARK 109 K CA 54.688 23.317 13.404 -REMARK 109 K CB 35.116 23.317 13.404 -REMARK 109 K CG 24.484 23.317 13.404 -REMARK 109 K N 121.917 23.317 13.404 -REMARK 110 A HN 8.353 36.227 13.404 -REMARK 110 A HA 4.490 36.227 13.404 -REMARK 110 A C 176.900 36.227 13.404 -REMARK 110 A CA 51.882 36.227 13.404 -REMARK 110 A CB 19.987 36.227 13.404 -REMARK 110 A N 126.196 36.227 13.404 - -DATA SEQUENCE MSFEKICSLD DIWVGEMETF ETSDGTEVLI VNSEEHGVKA YQAMCPHQEI -DATA SEQUENCE LLSEGSYEGG VITCRAHLWT FNDGTGHGIN PDDCCLAEYP VEVKGDDIYV -DATA SEQUENCE STKGILPNKA HS -DATA SEQUENCE STKGILPNKA HS - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 F HA 4.540 - 3 F C 175.838 - 3 F CA 59.241 - 3 F CB 40.650 - 4 E HN 9.018 - 4 E HA 4.911 - 4 E C 174.324 - 4 E CA 54.314 - 4 E CB 33.758 - 4 E CG 35.876 - 4 E N 121.551 - 5 K HN 8.794 - 5 K HA 3.499 - 5 K C 176.308 - 5 K CA 57.127 - 5 K CB 31.764 - 5 K CG 25.202 - 5 K N 126.813 - 6 I HN 9.026 - 6 I HA 4.500 - 6 I C 173.567 - 6 I CA 59.971 - 6 I CB 40.497 - 6 I N 125.884 - 7 C HN 7.424 - 7 C HA 4.568 - 7 C C 171.424 - 7 C CA 56.833 - 7 C CB 27.934 - 7 C N 114.276 - 8 S HN 9.075 - 8 S HA 5.486 - 8 S C 176.173 - 8 S CA 56.800 - 8 S CB 65.927 - 8 S N 115.400 - 9 L HN 9.251 - 9 L HA 4.057 - 9 L C 178.456 - 9 L CA 58.011 - 9 L CB 41.937 - 9 L CG 27.322 - 9 L N 125.471 - 10 D HN 8.220 - 10 D HA 4.490 - 10 D C 176.718 - 10 D CA 55.846 - 10 D CB 41.285 - 10 D N 115.068 - 11 D HN 7.817 - 11 D HA 4.681 - 11 D C 179.724 - 11 D CA 55.739 - 11 D CB 42.954 - 11 D N 115.814 - 12 I HN 7.503 - 12 I HA 4.645 - 12 I C 173.293 - 12 I CA 57.884 - 12 I CB 40.880 - 12 I N 118.186 - 13 W HN 8.385 - 13 W HA 4.865 - 13 W C 175.981 - 13 W CA 55.486 - 13 W CB 29.929 - 13 W N 128.151 - 14 V HN 8.002 - 14 V HA 3.685 - 14 V C 177.702 - 14 V CA 64.550 - 14 V CB 31.333 - 14 V N 119.590 - 15 G HN 9.682 - 15 G HA2 4.432 - 15 G HA3 3.780 - 15 G C 173.466 - 15 G CA 45.158 - 15 G N 114.616 - 16 E HN 8.196 - 16 E HA 4.961 - 16 E C 173.462 - 16 E CA 54.883 - 16 E CB 32.665 - 16 E CG 36.678 - 16 E N 119.595 - 17 M HN 8.500 - 17 M HA 5.808 - 17 M C 174.376 - 17 M CA 53.671 - 17 M CB 33.030 - 17 M CG 31.464 - 17 M N 115.439 - 18 E HN 8.974 - 18 E HA 4.569 - 18 E C 173.533 - 18 E CA 55.382 - 18 E CB 34.271 - 18 E CG 35.956 - 18 E N 121.146 - 19 T HN 8.844 - 19 T HA 5.218 - 19 T C 174.249 - 19 T CA 63.085 - 19 T CB 69.294 - 19 T N 121.170 - 20 F HN 9.262 - 20 F HA 4.746 - 20 F C 173.433 - 20 F CA 56.771 - 20 F CB 44.057 - 20 F N 125.486 - 21 E HN 8.571 - 21 E HA 5.336 - 21 E C 177.119 - 21 E CA 54.581 - 21 E CB 33.048 - 21 E CG 36.332 - 21 E N 119.658 - 22 T HN 8.683 - 22 T HA 4.663 - 22 T C 177.519 - 22 T CA 61.113 - 22 T CB 69.753 - 22 T N 114.246 - 26 T HN 7.815 - 26 T HA 3.967 - 26 T C 173.658 - 26 T CA 64.688 - 26 T CB 67.265 - 26 T N 120.111 - 27 E HN 8.730 - 27 E HA 4.917 - 27 E C 174.639 - 27 E CA 55.278 - 27 E CB 30.509 - 27 E CG 35.594 - 27 E N 126.418 - 28 V HN 9.325 - 28 V HA 4.418 - 28 V C 173.484 - 28 V CA 60.785 - 28 V CB 35.635 - 28 V N 122.741 - 29 L HN 9.110 - 29 L HA 4.747 - 29 L C 174.376 - 29 L CA 54.037 - 29 L CB 44.293 - 29 L CG 26.048 - 29 L N 128.193 - 30 I HN 9.225 - 30 I HA 5.075 - 30 I C 174.715 - 30 I CA 57.696 - 30 I CB 36.737 - 30 I N 128.022 - 31 V HN 8.839 - 31 V HA 4.451 - 31 V C 173.858 - 31 V CA 59.921 - 31 V CB 34.837 - 31 V N 124.581 - 32 N HN 8.279 - 32 N HA 4.996 - 32 N C 174.212 - 32 N CA 51.016 - 32 N CB 37.547 - 32 N N 123.046 - 33 S HN 7.880 - 33 S HA 5.046 - 33 S C 177.129 - 33 S CA 56.700 - 33 S CB 63.668 - 33 S N 117.144 - 34 E HN 9.448 - 34 E HA 3.866 - 34 E C 177.598 - 34 E CA 59.856 - 34 E CB 29.683 - 34 E CG 36.158 - 34 E N 130.995 - 35 E HN 8.067 - 35 E HA 4.144 - 35 E C 178.071 - 35 E CA 57.837 - 35 E CB 30.719 - 35 E CG 36.057 - 35 E N 114.684 - 36 H HN 7.711 - 36 H HA 4.984 - 36 H C 174.766 - 36 H CA 55.285 - 36 H CB 31.195 - 36 H N 111.825 - 37 G HN 8.291 - 37 G HA2 4.259 - 37 G HA3 4.006 - 37 G C 173.466 - 37 G CA 44.686 - 37 G N 111.130 - 38 V HN 8.206 - 38 V HA 4.532 - 38 V C 175.654 - 38 V CA 63.805 - 38 V CB 31.139 - 38 V N 120.239 - 39 K HN 9.026 - 39 K HA 4.528 - 39 K C 173.370 - 39 K CA 52.645 - 39 K CB 36.427 - 39 K CG 22.336 - 39 K N 127.983 - 40 A HN 8.061 - 40 A HA 5.613 - 40 A C 175.333 - 40 A CA 49.714 - 40 A CB 23.183 - 40 A N 121.981 - 41 Y HN 9.384 - 41 Y HA 5.914 - 41 Y C 175.897 - 41 Y CA 55.416 - 41 Y CB 45.630 - 41 Y N 119.636 - 42 Q HN 8.080 - 42 Q HA 4.713 - 42 Q C 171.804 - 42 Q CA 55.731 - 42 Q CB 30.240 - 42 Q CG 34.291 - 42 Q N 116.548 - 43 A HN 6.930 - 43 A HA 4.465 - 43 A C 179.241 - 43 A CA 53.315 - 43 A CB 20.816 - 43 A N 117.405 - 50 I CA 58.820 - 50 I C 175.498 - 50 I CB 42.699 - 51 L HN 8.732 - 51 L HA 4.509 - 51 L C 179.724 - 51 L CA 55.699 - 51 L CB 41.957 - 51 L CG 25.466 - 51 L N 128.195 - 52 L HN 8.802 - 52 L HA 4.216 - 52 L C 178.978 - 52 L CA 57.833 - 52 L CB 42.582 - 52 L CG 27.613 - 52 L N 129.316 - 53 S HN 9.622 - 53 S HA 4.078 - 53 S C 175.512 - 53 S CA 61.152 - 53 S CB 61.227 - 53 S N 112.421 - 54 E HN 7.156 - 54 E HA 4.447 - 54 E C 176.909 - 54 E CA 56.846 - 54 E CB 29.515 - 54 E CG 37.055 - 54 E N 119.135 - 55 G HN 8.426 - 55 G HA2 4.420 - 55 G HA3 4.280 - 55 G C 172.380 - 55 G CA 44.317 - 55 G N 110.229 - 56 S HN 8.520 - 56 S HA 4.987 - 56 S C 172.529 - 56 S CA 56.390 - 56 S CB 66.357 - 56 S N 114.762 - 57 Y HN 9.050 - 57 Y HA 5.930 - 57 Y C 174.225 - 57 Y CA 54.254 - 57 Y CB 38.269 - 57 Y N 125.375 - 58 E HN 8.322 - 58 E HA 4.460 - 58 E C 177.096 - 58 E CA 55.531 - 58 E CB 32.803 - 58 E CG 35.656 - 58 E N 126.143 - 59 G HN 9.166 - 59 G HA2 3.917 - 59 G HA3 3.901 - 59 G C 175.492 - 59 G CA 47.286 - 59 G N 116.109 - 60 G HN 8.575 - 60 G HA2 4.332 - 60 G HA3 4.074 - 60 G C 173.098 - 60 G CA 45.577 - 60 G N 105.631 - 61 V HN 7.834 - 61 V HA 4.790 - 61 V C 176.713 - 61 V CA 61.884 - 61 V CB 34.651 - 61 V N 121.036 - 62 I HN 9.377 - 62 I HA 4.936 - 62 I C 175.271 - 62 I CA 61.066 - 62 I CB 40.897 - 62 I N 132.534 - 70 T HN 8.079 - 70 T HA 5.759 - 70 T C 175.457 - 70 T CA 58.218 - 70 T CB 72.360 - 70 T N 109.198 - 71 F HN 9.306 - 71 F HA 5.050 - 71 F C 174.309 - 71 F CA 56.612 - 71 F CB 43.238 - 71 F N 117.988 - 72 N HN 8.651 - 72 N HA 4.897 - 72 N C 175.776 - 72 N CA 53.999 - 72 N CB 41.019 - 72 N CG 177.257 - 72 N N 121.637 - 73 D HN 8.739 - 73 D HA 4.040 - 73 D C 177.460 - 73 D CA 56.755 - 73 D CB 39.560 - 73 D N 125.709 - 74 G HN 8.522 - 74 G HA2 3.426 - 74 G HA3 2.971 - 74 G C 174.428 - 74 G CA 45.245 - 74 G N 111.049 - 75 T HN 7.406 - 75 T HA 4.636 - 75 T C 175.902 - 75 T CA 60.553 - 75 T CB 72.050 - 75 T N 105.980 - 76 G HN 8.311 - 76 G HA2 3.896 - 76 G HA3 3.057 - 76 G C 173.682 - 76 G CA 46.088 - 76 G N 112.218 - 77 H HN 8.581 - 77 H HA 4.471 - 77 H C 175.604 - 77 H CA 57.118 - 77 H CB 29.234 - 77 H N 120.110 - 78 G HN 8.716 - 78 G HA2 4.194 - 78 G HA3 3.946 - 78 G C 174.914 - 78 G CA 47.200 - 78 G N 113.623 - 79 I HN 8.601 - 79 I HA 3.950 - 79 I C 175.367 - 79 I CA 63.405 - 79 I CB 37.374 - 79 I N 128.964 - 80 N HN 7.031 - 80 N HA 4.618 - 80 N C 171.800 - 80 N CA 50.324 - 80 N CB 40.552 - 80 N N 115.492 - 81 P HA 4.434 - 81 P C 175.524 - 81 P CA 62.930 - 81 P CB 34.510 - 81 P CG 23.813 - 82 D HN 7.872 - 82 D HA 4.323 - 82 D C 177.495 - 82 D CA 53.165 - 82 D CB 40.763 - 82 D N 114.683 - 83 D HN 7.931 - 83 D HA 4.676 - 83 D C 175.369 - 83 D CA 52.936 - 83 D CB 39.845 - 83 D N 117.627 - 86 L HN 8.624 - 86 L HA 4.091 - 86 L C 176.646 - 86 L CA 53.308 - 86 L CB 41.700 - 86 L CG 25.704 - 86 L N 120.871 - 87 A HN 9.458 - 87 A HA 4.205 - 87 A C 175.608 - 87 A CA 53.008 - 87 A CB 19.181 - 87 A N 127.426 - 88 E HN 8.006 - 88 E HA 4.969 - 88 E C 175.479 - 88 E CA 54.492 - 88 E CB 32.410 - 88 E CG 35.892 - 88 E N 122.614 - 89 Y HN 8.478 - 89 Y HA 4.971 - 89 Y C 173.498 - 89 Y CA 54.348 - 89 Y CB 38.710 - 89 Y N 126.869 - 90 P HA 4.596 - 90 P C 174.985 - 90 P CA 63.390 - 90 P CB 32.808 - 90 P CG 27.669 - 91 V HN 8.069 - 91 V HA 5.340 - 91 V C 176.735 - 91 V CA 59.645 - 91 V CB 36.547 - 91 V N 119.727 - 92 E HN 8.944 - 92 E HA 4.471 - 92 E C 174.236 - 92 E CA 55.428 - 92 E CB 33.224 - 92 E CG 35.483 - 92 E N 125.926 - 93 V HN 8.650 - 93 V HA 4.858 - 93 V C 176.316 - 93 V CA 61.738 - 93 V CB 32.130 - 93 V N 125.717 - 94 K HN 8.860 - 94 K HA 4.616 - 94 K C 176.540 - 94 K CA 54.765 - 94 K CB 33.343 - 94 K CG 24.084 - 94 K N 129.092 - 95 G HN 8.961 - 95 G HA2 3.985 - 95 G HA3 3.631 - 95 G C 173.560 - 95 G CA 47.293 - 95 G N 117.270 - 96 D HN 8.706 - 96 D HA 4.746 - 96 D C 174.604 - 96 D CA 54.330 - 96 D CB 41.777 - 96 D N 124.127 - 97 D HN 8.094 - 97 D HA 5.109 - 97 D C 173.647 - 97 D CA 54.722 - 97 D CB 44.756 - 97 D N 118.986 - 98 I HN 8.658 - 98 I HA 4.255 - 98 I C 174.220 - 98 I CA 61.634 - 98 I CB 37.896 - 98 I N 120.562 - 99 Y HN 9.255 - 99 Y HA 5.402 - 99 Y C 175.183 - 99 Y CA 55.753 - 99 Y CB 40.660 - 99 Y N 127.524 - 100 V HN 8.863 - 100 V HA 5.585 - 100 V C 174.670 - 100 V CA 59.034 - 100 V CB 37.004 - 100 V N 115.939 - 101 S HN 7.430 - 101 S HA 4.894 - 101 S C 174.268 - 101 S CA 55.220 - 101 S CB 63.400 - 101 S N 118.844 - 102 T HN 8.495 - 102 T HA 4.585 - 102 T C 175.501 - 102 T CA 60.988 - 102 T CB 69.224 - 102 T N 114.116 - 103 K HN 7.350 - 103 K HA 4.032 - 103 K C 178.186 - 103 K CA 57.784 - 103 K CB 32.163 - 103 K CG 24.203 - 103 K N 122.560 - 104 G HN 8.970 - 104 G HA2 4.103 - 104 G HA3 3.717 - 104 G C 173.321 - 104 G CA 45.587 - 104 G N 113.882 - 105 I HN 7.570 - 105 I HA 4.245 - 105 I C 175.056 - 105 I CA 60.223 - 105 I CB 38.662 - 105 I N 121.540 - 106 L HN 8.464 - 106 L HA 4.967 - 106 L C 173.778 - 106 L CA 51.464 - 106 L CB 43.012 - 106 L N 130.368 - 107 P HA 4.000 - 107 P C 176.186 - 107 P CA 62.410 - 107 P CB 32.910 - 107 P CG 27.879 - 108 N HN 9.384 - 108 N HA 4.953 - 108 N C 175.941 - 108 N CA 52.942 - 108 N CB 39.765 - 108 N CG 176.964 - 108 N N 120.768 - 111 H HN 8.502 - 111 H HA 4.791 - 111 H C 173.872 - 111 H CA 55.321 - 111 H CB 29.492 - 111 H N 117.975 - 112 S HN 8.280 - 112 S HA 4.395 - 112 S C 179.106 - 112 S CA 60.163 - 112 S CB 64.665 - 112 S N 122.481 - -S2 -3 0.798365295222 F -4 0.818806836519 E -5 0.843928431568 K -6 0.874606566732 I -7 0.882032235701 C -8 0.887442950757 S -9 0.883030346227 L -10 0.889528541369 D -11 0.889729412946 D -12 0.878813772051 I -13 0.833817142915 W -14 0.815984567817 V -15 0.823602518897 G -16 0.862145508791 E -17 0.885124724105 M -18 0.878634860043 E -19 0.875782397037 T -20 0.865560840325 F -21 0.865103324749 E -22 0.854111542804 T -26 0.882250361237 T -27 0.87546616206 E -28 0.884761058234 V -29 0.895228163463 L -30 0.903666498578 I -31 0.888676687191 V -32 0.881146098408 N -33 0.88106939793 S -34 0.881606705852 E -35 0.837646467523 E -36 0.77091976904 H -37 0.755595895744 G -38 0.795688282518 V -39 0.878056531818 K -40 0.919400537936 A -41 0.917571086838 Y -42 0.892180508203 Q -43 0.861702592617 A -50 0.814176178247 I -51 0.815640804065 L -52 0.820342630275 L -53 0.82018674507 S -54 0.812584829909 E -55 0.834088500645 G -56 0.859346288618 S -57 0.880784166914 Y -58 0.834644457714 E -59 0.803421365032 G -60 0.787092894473 G -61 0.822241652466 V -62 0.855445152419 I -70 0.921718673121 T -71 0.896862051516 F -72 0.870128000744 N -73 0.864651415712 D -74 0.841798020943 G -75 0.81966538146 T -76 0.78475318805 G -77 0.7822751895 H -78 0.795064501663 G -79 0.821234038832 I -80 0.837270231498 N -81 0.823085939927 P -82 0.791509413352 D -83 0.729698243718 D -86 0.757374117632 L -87 0.775292488899 A -88 0.794515170527 E -89 0.814781836773 Y -90 0.833060323876 P -91 0.854765294324 V -92 0.834527385222 E -93 0.822701210734 V -94 0.801958034412 K -95 0.807391015557 G -96 0.79413188188 D -97 0.807336206872 D -98 0.834752721156 I -99 0.885145582352 Y -100 0.90369948691 V -101 0.862227059819 S -102 0.79063208333 T -103 0.741317640265 K -104 0.732116701556 G -105 0.758926570126 I -106 0.780778210577 L -107 0.752305048106 P -108 0.670400290915 N -111 0.615205289257 H -112 0.743882101914 S - -pH -6.40 diff --git a/train_model/shifts/4998.tab b/train_model/shifts/4998.tab deleted file mode 100644 index 42250e6..0000000 --- a/train_model/shifts/4998.tab +++ /dev/null @@ -1,466 +0,0 @@ - -DATA SEQUENCE MGNTTPIIHL KGDRNSLKCL RYRLRKHSDH YRDISSTWHW TGAGNEKTGI -DATA SEQUENCE LTVTYHSETQ RTKFLNTVAI PDSVQILVGY MTMHHHHHH - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 5 T C 174.567 - 5 T HN 9.180 - 5 T CA 59.581 - 5 T N 125.905 - 6 P HA 4.730 - 6 P CA 62.201 - 6 P CB 31.341 - 7 I HA 5.850 - 7 I HN 8.490 - 7 I C 176.537 - 7 I CA 59.391 - 7 I CB 44.201 - 7 I N 117.135 - 8 I HA 5.010 - 8 I HN 8.900 - 8 I C 177.717 - 8 I CA 61.031 - 8 I CB 42.021 - 8 I N 117.675 - 9 H HA 5.680 - 9 H HN 8.910 - 9 H C 176.077 - 9 H CA 53.371 - 9 H CB 34.481 - 9 H N 121.655 - 10 L HA 5.170 - 10 L HN 8.980 - 10 L C 175.287 - 10 L CA 52.351 - 10 L CB 42.861 - 10 L N 123.905 - 11 K HA 5.290 - 11 K HN 8.760 - 11 K C 175.477 - 11 K CA 53.861 - 11 K CB 35.681 - 11 K N 122.475 - 12 G HA2 4.430 - 12 G HN 8.300 - 12 G HA3 4.190 - 12 G C 176.347 - 12 G CA 45.061 - 12 G N 111.715 - 13 D HA 4.590 - 13 D HN 8.500 - 13 D C 171.497 - 13 D CA 54.331 - 13 D CB 42.131 - 13 D N 121.905 - 14 R HA 3.580 - 14 R HN 8.610 - 14 R C 177.567 - 14 R CA 60.741 - 14 R CB 29.971 - 14 R N 124.085 - 15 N HA 4.460 - 15 N HN 8.640 - 15 N C 179.277 - 15 N CA 56.521 - 15 N CB 37.691 - 15 N N 120.205 - 16 S HA 3.860 - 16 S HN 8.350 - 16 S C 178.847 - 16 S CA 61.901 - 16 S CB 62.061 - 16 S N 120.485 - 17 L HA 3.840 - 17 L HN 8.100 - 17 L C 178.137 - 17 L CA 57.471 - 17 L CB 40.851 - 17 L N 122.895 - 18 K HA 3.910 - 18 K HN 7.830 - 18 K C 178.627 - 18 K CA 59.951 - 18 K CB 32.051 - 18 K N 122.445 - 19 C HA 4.200 - 19 C HN 7.590 - 19 C C 179.897 - 19 C CA 62.241 - 19 C CB 26.421 - 19 C N 118.655 - 20 L HA 4.090 - 20 L HN 8.030 - 20 L C 178.047 - 20 L CA 57.491 - 20 L CB 41.921 - 20 L N 123.145 - 21 R HA 3.610 - 21 R HN 8.580 - 21 R C 178.337 - 21 R CA 60.261 - 21 R CB 29.421 - 21 R N 120.705 - 22 Y HA 3.910 - 22 Y HN 7.430 - 22 Y C 178.427 - 22 Y CA 61.141 - 22 Y CB 37.681 - 22 Y N 118.355 - 23 R HA 4.040 - 23 R HN 7.880 - 23 R C 179.557 - 23 R CA 59.211 - 23 R CB 30.111 - 23 R N 121.635 - 24 L HA 4.180 - 24 L HN 8.590 - 24 L C 179.937 - 24 L CA 57.101 - 24 L CB 40.911 - 24 L N 119.025 - 25 R HA 4.260 - 25 R HN 7.750 - 25 R C 180.347 - 25 R CA 58.811 - 25 R CB 29.561 - 25 R N 122.045 - 30 H HA 4.900 - 30 H HN 8.310 - 30 H C 177.927 - 30 H CA 56.051 - 30 H CB 31.271 - 30 H N 118.205 - 31 Y HA 4.570 - 31 Y HN 7.050 - 31 Y C 173.597 - 31 Y CA 56.101 - 31 Y CB 39.611 - 31 Y N 113.845 - 32 R HA 4.240 - 32 R HN 8.780 - 32 R C 173.057 - 32 R CA 57.261 - 32 R CB 29.741 - 32 R N 121.645 - 33 D HA 4.910 - 33 D HN 7.550 - 33 D C 174.717 - 33 D CA 51.921 - 33 D CB 44.851 - 33 D N 120.455 - 34 I HA 5.410 - 34 I HN 9.720 - 34 I C 173.257 - 34 I CA 59.201 - 34 I CB 41.741 - 34 I N 118.285 - 35 S HA 5.100 - 35 S HN 9.530 - 35 S C 176.297 - 35 S CA 59.031 - 35 S CB 66.911 - 35 S N 128.815 - 36 S HA 4.170 - 36 S HN 8.340 - 36 S C 174.817 - 36 S CA 58.371 - 36 S CB 63.621 - 36 S N 113.265 - 37 T HA 4.420 - 37 T HN 8.870 - 37 T C 175.107 - 37 T CA 63.601 - 37 T CB 68.351 - 37 T N 120.685 - 38 W HA 4.750 - 38 W HN 9.250 - 38 W C 175.347 - 38 W CA 54.251 - 38 W CB 31.631 - 38 W N 131.355 - 39 H HA 4.440 - 39 H HN 7.890 - 39 H C 172.767 - 39 H CA 54.191 - 39 H CB 32.481 - 39 H N 112.765 - 40 W HA 5.080 - 40 W HN 8.560 - 40 W C 174.557 - 40 W CA 55.951 - 40 W CB 29.871 - 40 W N 121.775 - 41 T HA 4.420 - 41 T HN 8.670 - 41 T C 178.057 - 41 T CA 64.371 - 41 T CB 70.091 - 41 T N 117.055 - 48 T HA 4.370 - 48 T HN 7.490 - 48 T C 177.687 - 48 T CA 61.381 - 48 T CB 70.331 - 48 T N 115.295 - 49 G HA2 4.280 - 49 G HN 8.640 - 49 G HA3 3.050 - 49 G C 174.557 - 49 G CA 44.111 - 49 G N 113.065 - 50 I HA 4.530 - 50 I HN 8.290 - 50 I C 171.007 - 50 I CA 59.781 - 50 I CB 39.921 - 50 I N 121.625 - 51 L HA 4.300 - 51 L HN 8.390 - 51 L C 174.337 - 51 L CA 53.161 - 51 L CB 46.131 - 51 L N 122.735 - 52 T HA 5.220 - 52 T HN 8.890 - 52 T C 176.027 - 52 T CA 61.401 - 52 T CB 74.351 - 52 T N 122.325 - 53 V HA 4.710 - 53 V HN 8.970 - 53 V C 173.487 - 53 V CA 60.161 - 53 V CB 33.101 - 53 V N 129.405 - 54 T HA 5.000 - 54 T HN 8.630 - 54 T C 175.817 - 54 T CA 58.511 - 54 T CB 70.711 - 54 T N 116.105 - 55 Y HA 4.610 - 55 Y HN 7.260 - 55 Y C 173.947 - 55 Y CA 57.311 - 55 Y CB 42.981 - 55 Y N 115.485 - 56 H HA 4.420 - 56 H HN 9.340 - 56 H C 176.067 - 56 H CA 58.591 - 56 H CB 31.911 - 56 H N 119.955 - 57 S C 176.377 - 57 S HN 7.340 - 57 S CA 56.511 - 57 S N 107.525 - 59 T HA 3.910 - 59 T CA 66.291 - 59 T CB 68.441 - 60 Q HA 4.060 - 60 Q HN 8.020 - 60 Q C 177.087 - 60 Q CA 59.001 - 60 Q CB 29.371 - 60 Q N 125.555 - 61 R HA 2.990 - 61 R HN 7.310 - 61 R C 178.107 - 61 R CA 59.351 - 61 R CB 29.871 - 61 R N 120.995 - 62 T HA 3.710 - 62 T HN 8.470 - 62 T C 177.827 - 62 T CA 66.771 - 62 T CB 68.561 - 62 T N 119.315 - 63 K HA 4.050 - 63 K HN 7.880 - 63 K C 176.357 - 63 K CA 59.381 - 63 K CB 31.441 - 63 K N 123.305 - 64 F HA 3.940 - 64 F HN 8.680 - 64 F C 180.417 - 64 F CA 61.871 - 64 F CB 37.961 - 64 F N 123.935 - 65 L HA 4.030 - 65 L HN 8.460 - 65 L C 177.797 - 65 L CA 56.961 - 65 L CB 41.421 - 65 L N 120.585 - 66 N HA 4.720 - 66 N HN 7.890 - 66 N C 179.227 - 66 N CA 53.771 - 66 N CB 39.361 - 66 N N 116.675 - 67 T HA 4.250 - 67 T HN 7.520 - 67 T C 176.547 - 67 T CA 63.951 - 67 T CB 71.011 - 67 T N 114.145 - 68 V HA 3.390 - 68 V HN 7.730 - 68 V C 174.497 - 68 V CA 62.171 - 68 V CB 31.351 - 68 V N 123.745 - 69 A HA 4.230 - 69 A HN 8.120 - 69 A C 174.907 - 69 A CA 51.631 - 69 A CB 18.091 - 69 A N 130.915 - 70 I C 176.927 - 70 I HN 8.400 - 70 I CA 56.361 - 70 I N 127.635 - 71 P HA 4.430 - 71 P CA 62.951 - 71 P CB 32.481 - 72 D HA 4.190 - 72 D HN 8.560 - 72 D C 177.497 - 72 D CA 55.951 - 72 D CB 40.171 - 72 D N 121.775 - 73 S HA 4.260 - 73 S HN 7.480 - 73 S C 176.867 - 73 S CA 58.001 - 73 S CB 62.681 - 73 S N 111.435 - 74 V HA 4.450 - 74 V HN 7.830 - 74 V C 174.807 - 74 V CA 61.181 - 74 V CB 33.081 - 74 V N 127.165 - 75 Q HA 4.450 - 75 Q HN 8.940 - 75 Q C 174.927 - 75 Q CA 55.101 - 75 Q CB 30.841 - 75 Q N 127.395 - 76 I HA 4.630 - 76 I HN 8.830 - 76 I C 175.647 - 76 I CA 60.811 - 76 I CB 39.861 - 76 I N 124.175 - 77 L HA 5.040 - 77 L HN 9.070 - 77 L C 175.867 - 77 L CA 53.641 - 77 L CB 44.081 - 77 L N 129.905 - 78 V HA 4.380 - 78 V HN 8.870 - 78 V C 176.027 - 78 V CA 60.551 - 78 V CB 34.431 - 78 V N 122.795 - 79 G HA2 5.080 - 79 G HN 7.860 - 79 G HA3 4.080 - 79 G C 175.747 - 79 G CA 46.721 - 79 G N 113.475 - 80 Y HA 5.370 - 80 Y HN 8.540 - 80 Y C 172.637 - 80 Y CA 56.331 - 80 Y CB 42.401 - 80 Y N 120.985 - 81 M HA 5.350 - 81 M HN 8.600 - 81 M C 174.197 - 81 M CA 53.961 - 81 M CB 36.761 - 81 M N 118.895 - 82 T HA 4.980 - 82 T HN 8.530 - 82 T C 174.917 - 82 T CA 61.481 - 82 T CB 70.621 - 82 T N 123.865 - -S2 -5 0.889990684883 T -6 0.896751640853 P -7 0.912171505066 I -8 0.913309082718 I -9 0.913793204079 H -10 0.901555950665 L -11 0.8902133459 K -12 0.87847483996 G -13 0.883156314929 D -14 0.896406371323 R -15 0.90419055773 N -16 0.902162522872 S -17 0.89604800114 L -18 0.8933907372 K -19 0.896086659139 C -20 0.893872326054 L -21 0.899311883281 R -22 0.895791870156 Y -23 0.890119729892 R -24 0.877482984021 L -25 0.873848955664 R -30 0.850431472049 H -31 0.840966853891 Y -32 0.847677243261 R -33 0.865266906441 D -34 0.890546817751 I -35 0.868880573974 S -36 0.840931237806 S -37 0.825598223629 T -38 0.83762368478 W -39 0.847909151785 H -40 0.853252299715 W -41 0.854292814777 T -48 0.812719560137 T -49 0.852337633684 G -50 0.882411479102 I -51 0.89609288162 L -52 0.903510739905 T -53 0.902930055715 V -54 0.894918100777 T -55 0.886206220332 Y -56 0.885031297019 H -57 0.893216426117 S -59 0.901959119423 T -60 0.907085740945 Q -61 0.91507696218 R -62 0.917105193962 T -63 0.899801375558 K -64 0.886740561077 F -65 0.84631200453 L -66 0.829344367744 N -67 0.808572384628 T -68 0.825137644522 V -69 0.831806347319 A -70 0.853960955111 I -71 0.855743329988 P -72 0.865039724645 D -73 0.845098772486 S -74 0.826746166645 V -75 0.813567633828 Q -76 0.821607336115 I -77 0.84694853385 L -78 0.869509174543 V -79 0.892157222452 G -80 0.901174362851 Y -81 0.901414775549 M -82 0.897604258366 T - -pH -6.50 diff --git a/train_model/shifts/5003.tab b/train_model/shifts/5003.tab deleted file mode 100644 index 8743462..0000000 --- a/train_model/shifts/5003.tab +++ /dev/null @@ -1,794 +0,0 @@ -REMARK 1 A HA 4.157 92.377 20.141 -REMARK 1 A C 173.800 92.377 20.141 -REMARK 1 A CA 51.600 92.377 20.141 -REMARK 1 A CB 19.300 92.377 20.141 -REMARK 2 K HN 8.600 92.263 20.141 -REMARK 2 K HA 4.347 92.263 20.141 -REMARK 2 K C 176.500 92.263 20.141 -REMARK 2 K CA 56.500 92.263 20.141 -REMARK 2 K CB 32.800 92.263 20.141 -REMARK 2 K CG 24.400 92.263 20.141 -REMARK 2 K N 120.900 92.263 20.141 -REMARK 3 E HN 8.600 91.357 20.141 -REMARK 3 E HA 4.347 91.357 20.141 -REMARK 3 E C 176.400 91.357 20.141 -REMARK 3 E CA 56.500 91.357 20.141 -REMARK 3 E CB 29.900 91.357 20.141 -REMARK 3 E CG 35.400 91.357 20.141 -REMARK 3 E N 122.700 91.357 20.141 -REMARK 4 S HN 8.370 89.307 20.141 -REMARK 4 S HA 4.587 89.307 20.141 -REMARK 4 S C 174.800 89.307 20.141 -REMARK 4 S CA 57.800 89.307 20.141 -REMARK 4 S CB 63.600 89.307 20.141 -REMARK 4 S N 117.000 89.307 20.141 -REMARK 5 T HN 8.350 80.423 20.141 -REMARK 5 T HA 4.467 80.423 20.141 -REMARK 5 T C 174.900 80.423 20.141 -REMARK 5 T CA 61.400 80.423 20.141 -REMARK 5 T CB 69.700 80.423 20.141 -REMARK 5 T N 115.700 80.423 20.141 -REMARK 6 G HN 8.320 69.070 20.141 -REMARK 6 G HA2 3.980 69.070 20.141 -REMARK 6 G HA3 3.980 69.070 20.141 -REMARK 6 G C 173.500 69.070 20.141 -REMARK 6 G CA 44.600 69.070 20.141 -REMARK 6 G N 111.100 69.070 20.141 -REMARK 7 F HN 8.720 53.557 20.141 -REMARK 7 F HA 4.537 53.557 20.141 -REMARK 7 F C 175.200 53.557 20.141 -REMARK 7 F CA 58.800 53.557 20.141 -REMARK 7 F CB 39.600 53.557 20.141 -REMARK 7 F N 122.000 53.557 20.141 -REMARK 8 K HN 6.410 37.427 20.141 -REMARK 8 K C 175.200 37.427 20.141 -REMARK 8 K CA 52.600 37.427 20.141 -REMARK 8 K CB 34.100 37.427 20.141 -REMARK 8 K N 128.300 37.427 20.141 - -DATA SEQUENCE AKESTGFKPG SAKKGATLFK TRcQQcHTIE EGGPNKVGPN LHGIFGRHSG -DATA SEQUENCE QVKGYSYTDA NINKNVKWDE DSMSEYLTNP AKYIPGTKMA FAGLKKEKDR -DATA SEQUENCE NDLITYMTKA AK -DATA SEQUENCE NDLITYMTKA AK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 9 P HA 3.977 - 9 P C 177.300 - 9 P CA 63.453 - 9 P CB 32.000 - 9 P CG 27.300 - 10 G HN 8.430 - 10 G HA2 3.930 - 10 G HA3 3.450 - 10 G C 173.000 - 10 G CA 43.953 - 10 G N 112.800 - 11 S HN 9.580 - 11 S HA 4.937 - 11 S C 175.300 - 11 S CA 55.453 - 11 S CB 62.900 - 11 S N 120.800 - 12 A HN 9.310 - 12 A C 179.600 - 12 A CA 55.353 - 12 A CB 17.900 - 12 A N 132.100 - 13 K HN 8.270 - 13 K HA 4.137 - 13 K C 179.400 - 13 K CA 59.753 - 13 K CB 32.300 - 13 K CG 24.700 - 13 K N 119.500 - 14 K HN 7.740 - 14 K HA 4.277 - 14 K C 180.700 - 14 K CA 58.453 - 14 K CB 32.100 - 14 K CG 25.300 - 14 K N 120.100 - 15 G HN 8.770 - 15 G HA2 4.250 - 15 G HA3 3.540 - 15 G C 174.300 - 15 G CA 47.353 - 15 G N 108.000 - 16 A HN 8.030 - 16 A HA 2.437 - 16 A C 180.600 - 16 A CA 54.853 - 16 A CB 18.400 - 16 A N 125.400 - 17 T HN 7.150 - 17 T HA 4.347 - 17 T C 177.500 - 17 T CA 66.153 - 17 T CB 68.200 - 17 T N 115.300 - 18 L HN 7.960 - 18 L HA 4.217 - 18 L C 177.900 - 18 L CA 58.553 - 18 L CB 43.000 - 18 L CG 27.600 - 18 L N 124.100 - 19 F HN 8.800 - 19 F HA 4.117 - 19 F C 178.700 - 19 F CA 62.953 - 19 F CB 39.800 - 19 F N 121.300 - 20 K HN 8.160 - 20 K HA 4.117 - 20 K C 178.100 - 20 K CA 59.653 - 20 K CB 32.700 - 20 K CG 24.900 - 20 K N 119.600 - 21 T HN 8.100 - 21 T C 176.900 - 21 T CA 63.953 - 21 T CB 70.400 - 21 T N 107.700 - 22 R HN 8.710 - 22 R HA 5.247 - 22 R C 177.500 - 22 R CA 55.953 - 22 R CB 32.200 - 22 R CG 27.200 - 22 R N 117.000 - 23 c HN 7.880 - 23 c HA 5.417 - 23 c C 177.300 - 23 c CA 54.753 - 23 c CB 35.800 - 23 c N 115.100 - 24 Q HN 7.470 - 24 Q HA 4.287 - 24 Q C 175.500 - 24 Q CA 57.053 - 24 Q CB 28.800 - 24 Q CG 33.800 - 24 Q N 120.200 - 25 Q HN 9.060 - 25 Q HA 4.037 - 25 Q C 176.700 - 25 Q CA 58.453 - 25 Q CB 28.000 - 25 Q CG 33.400 - 25 Q N 117.600 - 26 c HN 6.810 - 26 c HA 4.327 - 26 c C 172.100 - 26 c CA 54.253 - 26 c CB 38.400 - 26 c N 113.000 - 27 H HN 6.520 - 27 H HA 4.337 - 27 H C 173.500 - 27 H CA 53.753 - 27 H CB 31.900 - 27 H N 115.200 - 28 T HN 7.640 - 28 T HA 4.577 - 28 T C 173.800 - 28 T CA 59.253 - 28 T CB 71.400 - 28 T N 107.300 - 29 I HN 8.170 - 29 I C 172.400 - 29 I CA 59.153 - 29 I CB 42.700 - 29 I N 118.200 - 30 E HN 8.810 - 30 E HA 4.287 - 30 E C 177.300 - 30 E CA 56.353 - 30 E CB 29.300 - 30 E CG 35.300 - 30 E N 123.900 - 31 E HN 8.700 - 31 E HA 3.247 - 31 E C 177.100 - 31 E CA 57.753 - 31 E CB 28.700 - 31 E CG 34.700 - 31 E N 126.100 - 32 G HN 9.160 - 32 G HA2 3.830 - 32 G HA3 3.480 - 32 G C 174.500 - 32 G CA 45.253 - 32 G N 117.100 - 33 G HN 7.620 - 33 G C 173.800 - 33 G CA 44.153 - 33 G N 107.700 - 34 P HA 4.387 - 34 P C 178.900 - 34 P CA 62.253 - 34 P CB 31.500 - 34 P CG 26.700 - 35 N HN 8.820 - 35 N HA 4.197 - 35 N C 174.000 - 35 N CA 53.653 - 35 N CB 38.100 - 35 N N 120.400 - 36 K HN 7.360 - 36 K HA 4.377 - 36 K C 175.800 - 36 K CA 55.553 - 36 K CB 31.200 - 36 K CG 23.800 - 36 K N 125.000 - 37 V HN 7.090 - 37 V HA 3.947 - 37 V C 177.800 - 37 V CA 66.553 - 37 V CB 33.500 - 37 V N 123.400 - 38 G HN 7.630 - 38 G CA 40.953 - 38 G N 105.400 - 39 P HA 3.387 - 39 P C 175.200 - 39 P CA 60.553 - 39 P CB 30.400 - 39 P CG 26.700 - 40 N HN 7.940 - 40 N HA 4.057 - 40 N C 175.300 - 40 N CA 54.753 - 40 N CB 39.700 - 40 N N 120.600 - 41 L HN 7.750 - 41 L HA 3.887 - 41 L C 176.200 - 41 L CA 53.353 - 41 L CB 43.500 - 41 L CG 24.600 - 41 L N 120.600 - 42 H HN 7.650 - 42 H HA 3.757 - 42 H C 177.100 - 42 H CA 59.753 - 42 H CB 27.200 - 42 H N 120.200 - 43 G HN 9.090 - 43 G HA2 3.740 - 43 G HA3 3.740 - 43 G C 176.200 - 43 G CA 46.253 - 43 G N 116.200 - 44 I HN 7.030 - 44 I HA 3.667 - 44 I C 173.600 - 44 I CA 61.453 - 44 I CB 37.400 - 44 I N 118.000 - 45 F HN 7.130 - 45 F HA 4.417 - 45 F C 175.800 - 45 F CA 59.853 - 45 F CB 36.500 - 45 F N 115.000 - 46 G HN 8.460 - 46 G HA2 4.140 - 46 G HA3 3.970 - 46 G C 174.100 - 46 G CA 44.853 - 46 G N 109.200 - 47 R HN 7.840 - 47 R HA 5.087 - 47 R C 175.700 - 47 R CA 55.353 - 47 R CB 33.000 - 47 R CG 27.200 - 47 R N 120.000 - 48 H HN 7.990 - 48 H HA 5.817 - 48 H C 176.100 - 48 H CA 54.453 - 48 H CB 30.600 - 48 H N 116.000 - 49 S HN 8.470 - 49 S HA 5.097 - 49 S C 175.600 - 49 S CA 59.253 - 49 S CB 62.000 - 49 S N 115.700 - 50 G HN 8.290 - 50 G HA2 3.360 - 50 G HA3 1.390 - 50 G C 177.500 - 50 G CA 47.653 - 50 G N 113.000 - 51 Q HN 8.170 - 51 Q HA 4.617 - 51 Q C 177.000 - 51 Q CA 56.153 - 51 Q CB 30.700 - 51 Q CG 34.100 - 51 Q N 114.700 - 52 V HN 8.280 - 52 V HA 3.967 - 52 V C 176.900 - 52 V CA 65.653 - 52 V CB 30.700 - 52 V N 123.300 - 53 K HN 8.660 - 53 K C 178.000 - 53 K CA 57.553 - 53 K CB 32.000 - 53 K CG 24.700 - 53 K N 130.700 - 54 G HN 8.900 - 54 G HA2 4.040 - 54 G HA3 3.610 - 54 G C 173.300 - 54 G CA 45.553 - 54 G N 111.900 - 55 Y HN 7.300 - 55 Y C 174.300 - 55 Y CA 57.753 - 55 Y CB 39.700 - 55 Y N 120.100 - 56 S HN 7.080 - 56 S HA 4.567 - 56 S C 172.200 - 56 S CA 56.253 - 56 S CB 61.500 - 56 S N 123.500 - 57 Y HN 8.060 - 57 Y HA 5.317 - 57 Y C 179.800 - 57 Y CA 59.253 - 57 Y CB 42.000 - 57 Y N 125.700 - 58 T HN 10.300 - 58 T HA 4.747 - 58 T C 176.300 - 58 T CA 62.553 - 58 T CB 70.800 - 58 T N 113.200 - 59 D HN 8.660 - 59 D HA 4.487 - 59 D C 178.000 - 59 D CA 57.053 - 59 D CB 39.400 - 59 D N 120.900 - 60 A HN 7.730 - 60 A HA 4.047 - 60 A C 179.700 - 60 A CA 55.153 - 60 A CB 18.100 - 60 A N 120.100 - 61 N HN 8.200 - 61 N HA 4.207 - 61 N C 178.000 - 61 N CA 58.853 - 61 N CB 39.600 - 61 N N 119.100 - 62 I HN 7.670 - 62 I HA 3.407 - 62 I C 180.100 - 62 I CA 65.953 - 62 I CB 39.300 - 62 I N 120.900 - 63 N HN 9.160 - 63 N HA 4.397 - 63 N C 177.100 - 63 N CA 54.753 - 63 N CB 37.600 - 63 N N 117.300 - 64 K HN 7.470 - 64 K HA 3.927 - 64 K C 177.200 - 64 K CA 57.253 - 64 K CB 31.400 - 64 K CG 24.500 - 64 K N 120.200 - 65 N HN 7.020 - 65 N HA 4.417 - 65 N C 174.800 - 65 N CA 54.053 - 65 N CB 37.300 - 65 N N 113.100 - 66 V HN 7.430 - 66 V HA 3.667 - 66 V C 175.200 - 66 V CA 61.053 - 66 V CB 33.300 - 66 V N 116.800 - 67 K HN 8.350 - 67 K HA 3.617 - 67 K C 175.300 - 67 K CA 55.153 - 67 K CB 30.900 - 67 K CG 24.600 - 67 K N 127.200 - 68 W HN 7.530 - 68 W HA 4.757 - 68 W C 175.200 - 68 W CA 57.953 - 68 W CB 29.900 - 68 W N 128.800 - 69 D HN 8.480 - 69 D HA 4.877 - 69 D C 174.900 - 69 D CA 52.653 - 69 D CB 41.800 - 69 D N 122.400 - 70 E HN 10.540 - 70 E HA 3.557 - 70 E C 177.900 - 70 E CA 63.153 - 70 E CB 28.400 - 70 E CG 36.600 - 70 E N 120.100 - 71 D HN 8.130 - 71 D HA 4.647 - 71 D C 179.400 - 71 D CA 57.753 - 71 D CB 40.700 - 71 D N 117.600 - 72 S HN 9.210 - 72 S HA 4.377 - 72 S C 177.800 - 72 S CA 61.253 - 72 S CB 62.700 - 72 S N 119.400 - 73 M HN 9.000 - 73 M C 178.000 - 73 M CA 56.953 - 73 M CB 29.800 - 73 M CG 32.000 - 73 M N 121.800 - 74 S HN 7.960 - 74 S HA 4.337 - 74 S C 177.600 - 74 S CA 61.853 - 74 S CB 62.900 - 74 S N 113.700 - 75 E HN 7.920 - 75 E HA 3.857 - 75 E C 179.500 - 75 E CA 60.153 - 75 E CB 29.200 - 75 E CG 35.900 - 75 E N 121.300 - 76 Y HN 8.440 - 76 Y C 176.500 - 76 Y CA 60.653 - 76 Y CB 39.000 - 76 Y N 121.500 - 77 L HN 8.220 - 77 L HA 3.117 - 77 L C 177.600 - 77 L CA 55.653 - 77 L CB 41.900 - 77 L CG 26.900 - 77 L N 111.400 - 78 T HN 7.260 - 78 T HA 4.207 - 78 T C 174.300 - 78 T CA 66.553 - 78 T CB 68.200 - 78 T N 115.600 - 79 N HN 6.150 - 79 N C 172.500 - 79 N CA 52.053 - 79 N CB 37.000 - 79 N N 108.500 - 80 P HA 3.637 - 80 P C 176.100 - 80 P CA 65.853 - 80 P CB 30.100 - 80 P CG 26.600 - 81 A HN 7.430 - 81 A HA 3.837 - 81 A C 179.000 - 81 A CA 53.553 - 81 A CB 17.900 - 81 A N 115.800 - 82 K HN 6.920 - 82 K HA 4.017 - 82 K C 177.100 - 82 K CA 57.253 - 82 K CB 33.200 - 82 K CG 24.800 - 82 K N 115.800 - 83 Y HN 7.390 - 83 Y C 176.000 - 83 Y CA 61.453 - 83 Y CB 39.900 - 83 Y N 119.900 - 84 I HN 8.250 - 84 I C 176.000 - 84 I CA 59.053 - 84 I CB 37.500 - 84 I N 113.800 - 85 P C 178.700 - 85 P CA 64.053 - 85 P CB 30.900 - 85 P CG 27.500 - 86 G HN 8.850 - 86 G HA2 4.200 - 86 G HA3 3.500 - 86 G C 175.900 - 86 G CA 44.553 - 86 G N 112.300 - 87 T HN 8.270 - 87 T HA 4.607 - 87 T C 172.800 - 87 T CA 61.553 - 87 T CB 68.000 - 87 T N 115.500 - 88 K HN 7.840 - 88 K HA 4.747 - 88 K C 176.000 - 88 K CA 55.353 - 88 K CB 32.500 - 88 K CG 24.200 - 88 K N 122.800 - 89 M HN 6.910 - 89 M HA 3.147 - 89 M C 171.900 - 89 M CA 56.353 - 89 M CB 27.100 - 89 M N 123.300 - 90 A HN 8.260 - 90 A HA 4.087 - 90 A C 174.000 - 90 A CA 51.053 - 90 A CB 16.800 - 90 A N 136.900 - 91 F HN 6.170 - 91 F HA 4.457 - 91 F C 174.300 - 91 F CA 56.553 - 91 F CB 41.600 - 91 F N 120.400 - 92 A HN 8.270 - 92 A HA 4.087 - 92 A C 176.900 - 92 A CA 54.453 - 92 A CB 18.600 - 92 A N 129.700 - 93 G HA2 4.120 - 93 G HA3 2.950 - 93 G C 172.300 - 93 G CA 43.353 - 94 L HN 8.400 - 94 L HA 4.757 - 94 L C 175.400 - 94 L CA 53.153 - 94 L CB 43.000 - 94 L CG 27.000 - 94 L N 122.700 - 95 K HN 8.470 - 95 K HA 4.047 - 95 K C 177.900 - 95 K CA 57.953 - 95 K CB 32.500 - 95 K CG 24.700 - 95 K N 122.700 - 96 K HN 8.760 - 96 K HA 4.497 - 96 K C 176.900 - 96 K CA 56.053 - 96 K CB 32.100 - 96 K CG 24.800 - 96 K N 119.900 - 97 E HN 9.000 - 97 E HA 4.437 - 97 E C 177.600 - 97 E CA 60.153 - 97 E CB 29.400 - 97 E CG 35.300 - 97 E N 129.200 - 98 K HN 8.700 - 98 K HA 4.057 - 98 K C 178.000 - 98 K CA 59.753 - 98 K CB 32.200 - 98 K CG 24.500 - 98 K N 117.100 - 99 D HN 6.430 - 99 D HA 4.437 - 99 D C 178.100 - 99 D CA 57.053 - 99 D CB 40.200 - 99 D N 115.800 - 100 R HN 7.520 - 100 R HA 3.957 - 100 R C 178.000 - 100 R CA 61.653 - 100 R CB 30.800 - 100 R CG 43.800 - 100 R N 118.000 - 101 N HN 8.830 - 101 N HA 4.817 - 101 N C 180.000 - 101 N CA 56.253 - 101 N CB 36.900 - 101 N N 118.100 - 102 D HN 8.790 - 102 D HA 4.347 - 102 D C 177.900 - 102 D CA 59.253 - 102 D CB 40.100 - 102 D N 126.200 - 103 L HN 8.540 - 103 L HA 4.407 - 103 L C 179.300 - 103 L CA 59.253 - 103 L CB 42.100 - 103 L CG 29.300 - 103 L N 120.800 - 104 I HN 9.310 - 104 I HA 3.827 - 104 I C 177.300 - 104 I CA 66.153 - 104 I CB 37.700 - 104 I N 120.300 - 105 T HN 8.370 - 105 T C 177.200 - 105 T CA 68.353 - 105 T CB 69.300 - 105 T N 119.000 - 106 Y HN 7.910 - 106 Y HA 4.267 - 106 Y C 176.600 - 106 Y CA 61.753 - 106 Y CB 37.700 - 106 Y N 120.500 - 107 M HN 9.110 - 107 M HA 3.317 - 107 M C 177.700 - 107 M CA 60.653 - 107 M CB 34.500 - 107 M CG 31.900 - 107 M N 118.600 - 108 T HN 8.630 - 108 T HA 3.937 - 108 T C 176.000 - 108 T CA 65.253 - 108 T CB 68.800 - 108 T N 109.500 - 109 K HN 6.750 - 109 K HA 4.247 - 109 K C 178.300 - 109 K CA 57.853 - 109 K CB 32.500 - 109 K CG 24.400 - 109 K N 120.000 - 110 A HN 8.120 - 110 A C 178.500 - 110 A CA 53.853 - 110 A CB 18.400 - 110 A N 120.800 - 111 A HN 8.350 - 111 A HA 4.117 - 111 A C 176.500 - 111 A CA 52.153 - 111 A CB 18.900 - 111 A N 115.300 - 112 K HN 6.720 - 112 K C 180.900 - 112 K CA 58.753 - 112 K CB 33.300 - 112 K N 124.900 - -S2 -9 0.786301462461 P -10 0.81254478412 G -11 0.859372371635 S -12 0.875973791414 A -13 0.869239200423 K -14 0.870271077464 K -15 0.879730181498 G -16 0.898842761338 A -17 0.899135252228 T -18 0.887458787101 L -19 0.881875199823 F -20 0.875988113165 K -21 0.890682280805 T -22 0.890723546082 R -23 0.894552381617 C -24 0.881729456471 Q -25 0.886139753478 Q -26 0.893983755514 C -27 0.899028278343 H -28 0.876700061905 T -29 0.861073601258 I -30 0.830939592042 E -31 0.826029834549 E -32 0.797607132696 G -33 0.787689938663 G -34 0.768028206371 P -35 0.786823212806 N -36 0.819508194437 K -37 0.869842770732 V -38 0.892343090192 G -39 0.895983667839 P -40 0.889496193032 N -41 0.887274899202 L -42 0.88967794539 H -43 0.877883478695 G -44 0.848129743474 I -45 0.81576201616 F -46 0.79744386211 G -47 0.811700252029 R -48 0.85097194239 H -49 0.884873992977 S -50 0.903013241178 G -51 0.85135179607 Q -52 0.806566537044 V -53 0.755130246238 K -54 0.765821236665 G -55 0.799456972198 Y -56 0.853011261822 S -57 0.882890741092 Y -58 0.886640656238 T -59 0.892998450606 D -60 0.901399247799 A -61 0.913215466898 N -62 0.905361132587 I -63 0.875808687011 N -64 0.843491869468 K -65 0.828442861371 N -66 0.818735522948 V -67 0.789160258656 K -68 0.797309501281 W -69 0.828747307027 D -70 0.89875017611 E -71 0.904147011985 D -72 0.885895916018 S -73 0.871858906051 M -74 0.878098904558 S -75 0.893800855147 E -76 0.893666417392 Y -77 0.890626890659 L -78 0.889106671657 T -79 0.894458171092 N -80 0.889372160225 P -81 0.867348112055 A -82 0.842860385875 K -83 0.829478521862 Y -84 0.827081368548 I -85 0.82174140322 P -86 0.812956635999 G -87 0.830634459009 T -88 0.861634674883 K -89 0.897045499815 M -90 0.881838046942 A -91 0.860616448804 F -92 0.841661355535 A -93 0.84146813954 G -94 0.817134694373 L -95 0.802142907845 K -96 0.803221525503 K -97 0.847476152966 E -98 0.887007768689 K -99 0.914121368879 D -100 0.919868750455 R -101 0.918664262198 N -102 0.913469061993 D -103 0.905563727682 L -104 0.902045474608 I -105 0.906482326069 T -106 0.908506271599 Y -107 0.909985290277 M -108 0.883135768176 T -109 0.844887482151 K -110 0.826310561148 A -111 0.834113276892 A -112 0.854906334982 K - -pH -6.00 diff --git a/train_model/shifts/5008.tab b/train_model/shifts/5008.tab deleted file mode 100644 index 64e7259..0000000 --- a/train_model/shifts/5008.tab +++ /dev/null @@ -1,418 +0,0 @@ -REMARK SHIFT outlier: 33 D N, SPARTA prediction error 5.895 ppm -REMARK SHIFT outlier: 36 Y H, SPARTA prediction error 1.51729 ppm - -DATA SEQUENCE MSKSGVPRLL TASERERLEP FIDQIHYSPR YADDEYEYRH VMLPKAMLKA -DATA SEQUENCE IPTDYFNPET GTLRILQEEE WRGLGITQSL GWEMYEVHVP EPHILLFKRE -DATA SEQUENCE KDYQMKFSQQ RGG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 6 V C 174.800 - 6 V HN 8.080 - 6 V CA 59.830 - 6 V CB 32.400 - 6 V N 121.952 - 7 P C 174.700 - 7 P CA 62.750 - 7 P CB 32.760 - 8 R C 175.300 - 8 R HN 9.860 - 8 R CA 55.760 - 8 R CB 29.990 - 8 R N 128.952 - 9 L C 177.800 - 9 L HN 8.600 - 9 L CA 54.200 - 9 L CB 41.710 - 9 L N 128.252 - 10 L C 179.500 - 10 L HN 8.670 - 10 L CA 54.880 - 10 L CB 42.500 - 10 L N 123.652 - 11 T C 175.600 - 11 T HN 9.500 - 11 T CA 60.850 - 11 T CB 70.700 - 11 T N 115.952 - 12 A C 181.000 - 12 A HN 8.990 - 12 A CA 55.990 - 12 A CB 17.910 - 12 A N 124.352 - 13 S C 177.700 - 13 S HN 8.510 - 13 S CA 61.380 - 13 S CB 62.360 - 13 S N 114.052 - 14 E CA 58.990 - 14 E HN 7.610 - 14 E CB 30.770 - 14 E N 123.752 - 15 R C 179.600 - 15 R HN 8.610 - 15 R CA 59.610 - 15 R CB 29.720 - 15 R N 120.352 - 16 E C 179.300 - 16 E HN 8.190 - 16 E CA 59.510 - 16 E CB 29.660 - 16 E N 121.252 - 17 R C 177.000 - 17 R HN 7.290 - 17 R CA 58.220 - 17 R CB 30.740 - 17 R N 117.152 - 18 L C 177.800 - 18 L HN 7.430 - 18 L CA 55.320 - 18 L CB 42.740 - 18 L N 116.052 - 19 E C 175.000 - 19 E HN 7.580 - 19 E CA 60.900 - 19 E CB 27.930 - 19 E N 121.652 - 20 P C 177.000 - 20 P CA 65.210 - 20 P CB 31.360 - 21 F C 177.500 - 21 F HN 7.730 - 21 F CA 58.570 - 21 F CB 41.350 - 21 F N 113.252 - 22 I C 178.500 - 22 I HN 7.340 - 22 I CA 65.990 - 22 I CB 37.990 - 22 I N 119.052 - 23 D C 176.700 - 23 D HN 8.720 - 23 D CA 55.590 - 23 D CB 40.140 - 23 D N 119.152 - 24 Q C 176.000 - 24 Q HN 7.860 - 24 Q CA 55.310 - 24 Q CB 30.210 - 24 Q N 117.352 - 25 I C 175.100 - 25 I HN 7.320 - 25 I CA 64.000 - 25 I CB 38.490 - 25 I N 123.452 - 26 H C 172.700 - 26 H HN 8.360 - 26 H CA 54.580 - 26 H CB 32.720 - 26 H N 126.952 - 27 Y C 175.600 - 27 Y HN 8.660 - 27 Y CA 56.960 - 27 Y CB 40.030 - 27 Y N 124.452 - 28 S CA 58.260 - 28 S HN 8.820 - 28 S N 122.652 - 29 P C 177.300 - 29 P CA 62.970 - 29 P CB 32.140 - 30 R C 176.500 - 30 R HN 8.750 - 30 R CA 55.990 - 30 R N 124.152 - 31 Y C 173.300 - 31 Y HN 8.910 - 31 Y CA 56.520 - 31 Y CB 40.030 - 31 Y N 122.152 - 32 A C 178.000 - 32 A HN 8.760 - 32 A CA 52.270 - 32 A CB 23.570 - 32 A N 122.752 - 33 D C 176.000 - 33 D HN 8.980 - 33 D CA 52.940 - 33 D CB 41.930 - 36 Y C 174.300 - 36 Y CA 57.730 - 36 Y CB 42.000 - 36 Y N 121.152 - 37 E C 174.400 - 37 E HN 8.650 - 37 E CA 54.120 - 37 E CB 33.650 - 37 E N 116.452 - 38 Y C 175.300 - 38 Y HN 9.090 - 38 Y CA 57.150 - 38 Y CB 43.000 - 38 Y N 118.252 - 40 H C 174.200 - 40 H CA 53.980 - 40 H CB 32.740 - 41 V C 173.900 - 41 V HN 9.340 - 41 V CA 61.270 - 41 V N 124.652 - 42 M C 175.800 - 42 M HN 9.140 - 42 M CA 54.490 - 42 M CB 34.860 - 42 M N 127.452 - 43 L C 174.900 - 43 L HN 9.360 - 43 L CA 52.440 - 43 L CB 39.930 - 43 L N 128.252 - 44 P C 178.900 - 44 P CA 62.400 - 44 P CB 31.180 - 45 K C 179.900 - 45 K HN 8.670 - 45 K CA 60.930 - 45 K CB 31.870 - 45 K N 127.352 - 46 A C 178.900 - 46 A HN 8.840 - 46 A CA 54.260 - 46 A CB 18.860 - 46 A N 120.252 - 47 M C 177.900 - 47 M HN 7.460 - 47 M CA 57.820 - 47 M CB 33.230 - 47 M N 117.952 - 48 L C 178.800 - 48 L HN 7.140 - 48 L CA 58.360 - 48 L CB 41.250 - 48 L N 116.252 - 49 K C 176.300 - 49 K HN 6.890 - 49 K CA 57.170 - 49 K CB 32.240 - 49 K N 114.552 - 50 A C 176.000 - 50 A HN 7.430 - 50 A CA 51.400 - 50 A CB 20.600 - 50 A N 121.252 - 51 I C 173.500 - 51 I HN 7.000 - 51 I CA 60.210 - 51 I CB 39.920 - 51 I N 123.652 - 52 P C 177.600 - 52 P CA 63.500 - 52 P CB 32.880 - 53 T C 176.400 - 53 T HN 8.590 - 53 T CA 66.120 - 53 T CB 68.870 - 53 T N 116.352 - 54 D C 176.500 - 54 D HN 8.800 - 54 D CA 55.430 - 54 D CB 39.280 - 54 D N 118.652 - 55 Y C 173.700 - 55 Y HN 8.190 - 55 Y CA 58.640 - 55 Y CB 36.750 - 55 Y N 121.252 - 56 F C 175.500 - 56 F HN 7.900 - 56 F CA 58.040 - 56 F CB 40.560 - 56 F N 118.052 - 57 N C 175.300 - 57 N HN 9.330 - 57 N CA 49.990 - 57 N CB 39.420 - 57 N N 122.852 - 62 T C 174.000 - 62 T HN 7.820 - 62 T CA 59.730 - 62 T N 110.652 - 63 L C 177.500 - 63 L HN 9.180 - 63 L CA 56.600 - 63 L N 123.852 - 66 L C 177.400 - 66 L CA 53.840 - 67 Q C 177.600 - 67 Q HN 9.410 - 67 Q CA 55.410 - 67 Q CB 30.500 - 67 Q N 122.352 - 68 E C 177.200 - 68 E HN 9.380 - 68 E CA 60.110 - 68 E CB 28.800 - 68 E N 126.752 - 69 E C 180.100 - 69 E HN 9.500 - 69 E CA 59.740 - 69 E CB 29.720 - 69 E N 115.952 - 70 E C 178.900 - 70 E HN 7.340 - 70 E CA 57.880 - 70 E CB 30.510 - 70 E N 115.752 - 71 W C 180.100 - 71 W HN 8.360 - 71 W CA 60.320 - 71 W CB 28.310 - 71 W N 117.252 - 72 R C 181.700 - 72 R HN 8.420 - 72 R CA 60.170 - 72 R CB 29.450 - 72 R N 124.152 - 73 G C 174.300 - 73 G HN 7.380 - 73 G CA 46.590 - 73 G N 109.152 - 74 L C 174.400 - 74 L HN 7.140 - 74 L CA 55.080 - 74 L CB 42.730 - 74 L N 117.752 - 75 G C 174.500 - 75 G HN 7.440 - 75 G CA 44.200 - 75 G N 100.152 - 76 I C 175.400 - 76 I HN 7.140 - 76 I CA 62.120 - 76 I CB 38.190 - 76 I N 122.052 - 77 T C 172.900 - 77 T HN 8.750 - 77 T CA 61.040 - 77 T N 125.152 - 78 Q C 175.100 - 78 Q HN 7.310 - 78 Q CA 53.710 - 78 Q N 120.352 - 79 S C 173.500 - 79 S HN 9.130 - 79 S CA 59.260 - 79 S CB 64.000 - 79 S N 118.352 - 80 L C 177.700 - 80 L HN 8.090 - 80 L CA 56.530 - 80 L CB 42.500 - 80 L N 120.352 - 81 G C 174.600 - 81 G HN 8.760 - 81 G CA 45.000 - 81 G N 111.252 - 82 W C 176.600 - 82 W HN 7.060 - 82 W CA 58.390 - 82 W N 120.752 - 83 E CA 54.860 - 83 E HN 9.520 - 83 E CB 33.250 - 83 E N 121.952 - 97 F C 175.100 - 97 F CA 56.470 - 98 K C 174.500 - 98 K HN 9.580 - 98 K CA 54.560 - 98 K CB 37.660 - 98 K N 119.452 - 99 R C 174.600 - 99 R HN 8.770 - 99 R CA 55.010 - 99 R N 121.452 - 100 E C 177.000 - 100 E HN 9.100 - 100 E CA 58.000 - 100 E CB 30.060 - 100 E N 127.152 - -S2 -6 0.804190259075 V -7 0.810831267525 P -8 0.806022650433 R -9 0.789647359575 L -10 0.799786827969 L -11 0.836433674244 T -12 0.888770493186 A -13 0.906998100369 S -14 0.913886621892 E -15 0.908012898869 R -16 0.888622082249 E -17 0.879520003403 R -18 0.87392724745 L -19 0.885942073531 E -20 0.882049745767 P -21 0.88706216578 F -22 0.88510083756 I -23 0.874998635206 D -24 0.847364893678 Q -25 0.82122998125 I -26 0.793809519883 H -27 0.753425515319 Y -28 0.712967702133 S -29 0.710567657985 P -30 0.742817995388 R -31 0.797729550501 Y -32 0.821744572184 A -33 0.828255699928 D -36 0.834021443168 Y -37 0.854956367133 E -38 0.862367018803 Y -40 0.862513746781 H -41 0.85945467571 V -42 0.842127481789 M -43 0.854855757367 L -44 0.868502209743 P -45 0.892587698615 K -46 0.88507563168 A -47 0.878496434632 M -48 0.871563796664 L -49 0.851564249004 K -50 0.818602012382 A -51 0.805695653354 I -52 0.819626344072 P -53 0.853014549141 T -54 0.837146560648 D -55 0.813087635596 Y -56 0.801745437226 F -57 0.83282475707 N -62 0.802692900076 T -63 0.775213078694 L -66 0.802758152648 L -67 0.848324672646 Q -68 0.898121379488 E -69 0.922197784049 E -70 0.926845199605 E -71 0.918581742276 W -72 0.904740804701 R -73 0.871325709829 G -74 0.851350860226 L -75 0.829660141811 G -76 0.833412681749 I -77 0.828251383715 T -78 0.81183927646 Q -79 0.753294460589 S -80 0.711452771317 L -81 0.712855447906 G -82 0.760585662615 W -83 0.81386688881 E -97 0.902605878841 F -98 0.89854945464 K -99 0.878244714984 R -100 0.867707506833 E - -pH -6.80 diff --git a/train_model/shifts/5022.tab b/train_model/shifts/5022.tab deleted file mode 100644 index 0ff03f4..0000000 --- a/train_model/shifts/5022.tab +++ /dev/null @@ -1,645 +0,0 @@ -REMARK 8 D N 118.073 46.480 9.769 -REMARK 8 D HN 8.166 46.480 9.769 -REMARK 8 D CA 54.507 46.480 9.769 -REMARK 8 D HA 4.574 46.480 9.769 -REMARK 8 D CB 40.477 46.480 9.769 -REMARK 9 Y N 119.589 43.087 9.769 -REMARK 9 Y HN 7.877 43.087 9.769 -REMARK 9 Y CA 58.258 43.087 9.769 -REMARK 9 Y HA 4.583 43.087 9.769 -REMARK 9 Y CB 38.633 43.087 9.769 -REMARK 10 V N 119.533 42.707 9.769 -REMARK 10 V HN 7.717 42.707 9.769 -REMARK 10 V CA 61.976 42.707 9.769 -REMARK 10 V HA 4.238 42.707 9.769 -REMARK 10 V CB 32.529 42.707 9.769 -REMARK 11 E N 123.924 37.693 9.769 -REMARK 11 E HN 8.556 37.693 9.769 -REMARK 11 E CA 55.902 37.693 9.769 -REMARK 11 E HA 4.569 37.693 9.769 -REMARK 11 E CB 30.704 37.693 9.769 -REMARK 12 Q N 120.793 36.990 9.769 -REMARK 12 Q HN 8.443 36.990 9.769 -REMARK 12 Q CA 55.861 36.990 9.769 -REMARK 12 Q HA 4.529 36.990 9.769 -REMARK 12 Q CB 30.727 36.990 9.769 -REMARK 12 Q CG 34.587 36.990 9.769 -REMARK 13 R N 121.403 32.250 9.769 -REMARK 13 R HN 8.550 32.250 9.769 -REMARK 13 R CA 56.015 32.250 9.769 -REMARK 13 R HA 4.562 32.250 9.769 -REMARK 13 R CB 29.184 32.250 9.769 -REMARK 14 I N 122.447 19.577 9.769 -REMARK 14 I HN 7.284 19.577 9.769 -REMARK 14 I CA 59.789 19.577 9.769 -REMARK 14 I HA 4.194 19.577 9.769 -REMARK 14 I CB 39.249 19.577 9.769 -REMARK 18 Q N 117.561 19.470 9.769 -REMARK 18 Q HN 7.097 19.470 9.769 -REMARK 18 Q CA 57.097 19.470 9.769 -REMARK 18 Q HA 4.179 19.470 9.769 -REMARK 18 Q CB 28.928 19.470 9.769 -REMARK 18 Q CG 34.436 19.470 9.769 -REMARK 25 S CA 60.319 18.640 9.769 -REMARK 25 S HA 4.472 18.640 9.769 -REMARK 25 S CB 62.731 18.640 9.769 -REMARK 55 T N 121.619 17.710 9.769 -REMARK 55 T HN 8.351 17.710 9.769 -REMARK 55 T CA 62.119 17.710 9.769 -REMARK 55 T HA 4.210 17.710 9.769 -REMARK 55 T CB 69.033 17.710 9.769 -REMARK 80 T N 113.008 23.567 9.769 -REMARK 80 T HN 7.089 23.567 9.769 -REMARK 80 T CA 59.127 23.567 9.769 -REMARK 80 T HA 4.538 23.567 9.769 -REMARK 80 T CB 71.009 23.567 9.769 -REMARK 88 S N 123.701 17.607 9.769 -REMARK 88 S HN 9.272 17.607 9.769 -REMARK 88 S CA 60.688 17.607 9.769 -REMARK 88 S HA 4.670 17.607 9.769 -REMARK 88 S CB 62.795 17.607 9.769 -REMARK 91 S N 117.256 18.037 9.769 -REMARK 91 S HN 8.693 18.037 9.769 -REMARK 91 S CA 56.280 18.037 9.769 -REMARK 91 S HA 5.120 18.037 9.769 -REMARK 91 S CB 63.808 18.037 9.769 -REMARK 94 T N 124.731 16.233 9.769 -REMARK 94 T HN 8.847 16.233 9.769 -REMARK 94 T CA 63.140 16.233 9.769 -REMARK 94 T HA 4.464 16.233 9.769 -REMARK 94 T CB 69.059 16.233 9.769 -REMARK 96 S N 124.635 24.743 9.769 -REMARK 96 S HN 9.123 24.743 9.769 -REMARK 96 S CA 59.607 24.743 9.769 -REMARK 96 S HA 4.573 24.743 9.769 -REMARK 96 S CB 63.387 24.743 9.769 -REMARK 97 S N 115.500 33.667 9.769 -REMARK 97 S HN 8.183 33.667 9.769 -REMARK 97 S CA 59.319 33.667 9.769 -REMARK 97 S HA 4.500 33.667 9.769 -REMARK 97 S CB 63.643 33.667 9.769 -REMARK 98 E N 122.011 31.903 9.769 -REMARK 98 E HN 8.839 31.903 9.769 -REMARK 98 E CA 57.778 31.903 9.769 -REMARK 98 E HA 4.224 31.903 9.769 -REMARK 98 E CB 29.386 31.903 9.769 -REMARK 98 E CG 36.456 31.903 9.769 -REMARK 99 D N 119.855 21.647 9.769 -REMARK 99 D HN 8.004 21.647 9.769 -REMARK 99 D CA 54.404 21.647 9.769 -REMARK 99 D HA 4.793 21.647 9.769 -REMARK 99 D CB 41.790 21.647 9.769 -REMARK 114 M N 120.910 31.783 9.769 -REMARK 114 M HN 7.892 31.783 9.769 -REMARK 114 M CA 53.602 31.783 9.769 -REMARK 114 M CB 32.832 31.783 9.769 -REMARK 115 R N 126.591 49.310 9.769 -REMARK 115 R HN 7.746 49.310 9.769 -REMARK 115 R CA 57.145 49.310 9.769 -REMARK 115 R HA 4.279 49.310 9.769 -REMARK 115 R CB 32.991 49.310 9.769 -REMARK 115 R CG 27.643 49.310 9.769 - -DATA SEQUENCE AFPSPAADYV EQRIDLNQLL IQHPSATYFV KASGDSMIDG GISDGDLLIV -DATA SEQUENCE DSAITASHGD IVIAAVDGEF TVKKLQLRPT VQLIPMNSAY SPITISSEDT -DATA SEQUENCE LDVFGVVIHV VKAMR -DATA SEQUENCE LDVFGVVIHV VKAMR - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 P CA 62.882 - 3 P HA 4.512 - 3 P CB 31.314 - 4 S N 117.868 - 4 S HN 8.301 - 4 S HA 4.790 - 5 P HA 4.421 - 6 A N 123.083 - 6 A HN 8.050 - 6 A CA 52.256 - 6 A HA 4.248 - 6 A CB 18.937 - 7 A N 122.579 - 7 A HN 8.045 - 7 A CA 52.764 - 7 A HA 4.260 - 7 A CB 18.949 - 15 D N 125.241 - 15 D HN 8.296 - 15 D CA 52.390 - 15 D HA 4.754 - 15 D CB 40.677 - 16 L N 128.278 - 16 L HN 9.382 - 16 L CA 53.143 - 16 L HA 3.776 - 16 L CB 42.842 - 16 L CG 26.860 - 17 N N 115.506 - 17 N HN 8.255 - 17 N CA 56.170 - 17 N HA 4.426 - 17 N CB 38.109 - 19 L N 118.387 - 19 L HN 7.743 - 19 L CA 57.307 - 19 L HA 4.103 - 19 L CB 43.657 - 19 L CG 27.203 - 20 L N 113.317 - 20 L HN 7.508 - 20 L CA 55.358 - 20 L HA 4.257 - 20 L CB 42.775 - 20 L CG 26.256 - 21 I N 116.851 - 21 I HN 7.298 - 21 I CA 60.236 - 21 I HA 4.206 - 21 I CB 37.144 - 22 Q N 126.714 - 22 Q HN 8.209 - 22 Q CA 56.646 - 22 Q HA 4.284 - 22 Q CB 30.204 - 22 Q CG 34.007 - 23 H N 117.256 - 23 H HN 8.825 - 23 H CA 52.205 - 23 H HA 5.363 - 26 A N 124.844 - 26 A HN 7.701 - 26 A CA 50.326 - 26 A HA 4.732 - 26 A CB 21.473 - 27 T N 116.465 - 27 T HN 7.020 - 27 T CA 61.980 - 27 T HA 5.650 - 27 T CB 69.708 - 28 Y N 126.411 - 28 Y HN 9.423 - 28 Y CA 56.188 - 28 Y HA 4.754 - 28 Y CB 41.705 - 29 F N 120.361 - 29 F HN 8.871 - 29 F CA 54.923 - 29 F HA 5.781 - 29 F CB 40.547 - 30 V N 122.952 - 30 V HN 8.905 - 30 V CA 60.104 - 30 V HA 4.619 - 30 V CB 36.702 - 31 K N 127.633 - 31 K HN 8.816 - 31 K CA 54.928 - 31 K HA 5.014 - 31 K CB 32.778 - 31 K CG 24.641 - 32 A N 129.416 - 32 A HN 9.229 - 32 A CA 52.233 - 32 A HA 4.245 - 32 A CB 19.102 - 33 S N 118.624 - 33 S HN 8.887 - 33 S CA 56.183 - 33 S HA 5.245 - 33 S CB 65.017 - 34 G N 117.477 - 34 G HN 10.120 - 34 G CA 44.973 - 34 G HA2 4.045 - 34 G HA3 4.395 - 35 D N 115.826 - 35 D HN 8.130 - 35 D CA 53.434 - 35 D HA 5.037 - 35 D CB 41.171 - 36 S N 117.548 - 36 S HN 8.679 - 36 S CA 63.187 - 36 S HA 4.056 - 37 M N 117.992 - 37 M HN 8.477 - 37 M CA 52.620 - 37 M HA 5.145 - 38 I N 121.008 - 38 I HN 7.375 - 38 I CA 64.907 - 38 I HA 4.228 - 38 I CB 38.661 - 39 D N 122.883 - 39 D HN 9.021 - 39 D CA 56.441 - 39 D HA 4.730 - 39 D CB 38.818 - 40 G N 107.793 - 40 G HN 8.282 - 40 G CA 44.001 - 40 G HA2 3.919 - 40 G HA3 4.564 - 41 G N 105.863 - 41 G HN 7.772 - 41 G CA 44.733 - 41 G HA2 3.777 - 41 G HA3 4.229 - 42 I N 119.976 - 42 I HN 6.927 - 42 I CA 60.754 - 42 I HA 4.301 - 42 I CB 32.834 - 43 S N 127.131 - 43 S HN 9.459 - 43 S CA 56.032 - 43 S HA 4.750 - 43 S CB 64.677 - 44 D N 123.180 - 44 D HN 8.498 - 44 D CA 56.806 - 44 D HA 4.043 - 44 D CB 42.462 - 45 G N 115.717 - 45 G HN 8.771 - 45 G CA 44.972 - 45 G HA2 3.662 - 45 G HA3 4.545 - 46 D N 122.661 - 46 D HN 8.198 - 46 D CA 55.419 - 46 D HA 4.768 - 46 D CB 41.018 - 47 L N 122.255 - 47 L HN 8.251 - 47 L CA 54.480 - 47 L HA 4.722 - 47 L CB 43.657 - 47 L CG 26.534 - 48 L N 127.022 - 48 L HN 9.687 - 48 L CA 53.002 - 48 L HA 5.032 - 48 L CB 41.784 - 48 L CG 26.612 - 49 I N 123.388 - 49 I HN 8.629 - 49 I CA 61.491 - 49 I HA 4.408 - 49 I CB 40.078 - 50 V N 129.525 - 50 V HN 9.111 - 50 V CA 61.189 - 50 V HA 4.490 - 50 V CB 34.005 - 51 D N 128.281 - 51 D HN 9.465 - 51 D CA 52.183 - 51 D HA 5.408 - 51 D CB 43.998 - 52 S N 122.351 - 52 S HN 9.232 - 52 S CA 59.236 - 52 S HA 4.924 - 52 S CB 64.791 - 53 A N 126.805 - 53 A HN 9.451 - 53 A CA 52.124 - 53 A HA 4.370 - 53 A CB 17.952 - 54 I N 116.443 - 54 I HN 6.661 - 54 I CA 60.049 - 54 I HA 4.191 - 54 I CB 39.507 - 56 A N 131.815 - 56 A HN 8.889 - 56 A CA 52.243 - 56 A HA 4.274 - 56 A CB 19.960 - 57 S N 119.966 - 57 S HN 9.658 - 57 S CA 56.023 - 57 S HA 4.704 - 57 S CB 65.136 - 58 H N 122.138 - 58 H HN 8.514 - 58 H CA 59.561 - 58 H HA 4.737 - 58 H CB 31.802 - 59 G N 118.602 - 59 G HN 8.899 - 59 G CA 44.679 - 59 G HA2 3.269 - 59 G HA3 4.456 - 60 D N 121.431 - 60 D HN 8.109 - 60 D CA 55.029 - 60 D HA 4.717 - 60 D CB 41.213 - 61 I N 122.049 - 61 I HN 9.479 - 61 I CA 60.322 - 61 I HA 4.602 - 61 I CB 36.257 - 62 V N 119.144 - 62 V HN 9.237 - 62 V CA 58.247 - 62 V HA 5.362 - 62 V CB 35.197 - 63 I N 117.472 - 63 I HN 8.024 - 63 I CA 58.505 - 63 I HA 5.147 - 63 I CB 36.910 - 64 A N 130.545 - 64 A HN 9.138 - 64 A CA 49.719 - 64 A HA 5.381 - 64 A CB 23.133 - 65 A N 124.201 - 65 A HN 8.681 - 65 A CA 50.595 - 65 A HA 4.935 - 65 A CB 19.946 - 66 V N 123.520 - 66 V HN 8.592 - 66 V CA 60.931 - 66 V HA 5.059 - 66 V CB 33.473 - 67 D N 129.313 - 67 D HN 9.422 - 67 D CA 55.306 - 67 D HA 4.359 - 67 D CB 39.362 - 68 G N 103.847 - 68 G HN 8.552 - 68 G CA 44.993 - 68 G HA2 3.514 - 68 G HA3 4.169 - 69 E N 120.688 - 69 E HN 7.691 - 69 E CA 54.121 - 69 E HA 4.641 - 69 E CB 31.856 - 70 F N 124.434 - 70 F HN 8.687 - 70 F CA 57.247 - 70 F HA 5.120 - 70 F CB 38.932 - 72 V N 126.615 - 72 V HN 7.979 - 72 V CA 60.171 - 72 V HA 5.275 - 72 V CB 31.889 - 73 K N 126.072 - 73 K HN 8.748 - 73 K CA 52.384 - 73 K HA 5.266 - 73 K CB 40.178 - 74 K N 122.015 - 74 K HN 8.844 - 74 K CA 55.512 - 74 K HA 4.990 - 74 K CB 32.866 - 75 L N 129.951 - 75 L HN 9.428 - 75 L CA 54.504 - 75 L HA 4.686 - 75 L CB 43.493 - 75 L CG 27.479 - 76 Q N 130.513 - 76 Q HN 9.183 - 76 Q CA 53.930 - 76 Q HA 4.961 - 76 Q CB 32.148 - 77 L N 125.549 - 77 L HN 11.110 - 77 L CA 54.989 - 77 L HA 4.866 - 77 L CB 44.797 - 77 L CG 28.175 - 78 R N 116.446 - 78 R HN 7.398 - 78 R CA 52.386 - 78 R HA 4.510 - 78 R CB 30.944 - 78 R CG 31.294 - 81 V N 123.482 - 81 V HN 8.538 - 81 V CA 62.199 - 81 V HA 4.569 - 82 Q N 125.452 - 82 Q HN 9.155 - 82 Q CA 53.639 - 82 Q HA 4.875 - 82 Q CB 35.580 - 82 Q CG 33.149 - 83 L N 120.369 - 83 L HN 8.744 - 83 L CA 52.574 - 83 L HA 5.089 - 83 L CB 42.354 - 83 L CG 25.904 - 84 I N 125.460 - 84 I HN 9.922 - 84 I CA 58.034 - 84 I HA 4.711 - 85 P CA 61.483 - 85 P CB 31.692 - 86 M N 125.887 - 86 M HN 8.604 - 86 M CA 54.427 - 86 M HA 4.991 - 86 M CB 33.062 - 86 M CG 31.914 - 87 N N 117.469 - 87 N HN 6.999 - 87 N CA 53.961 - 87 N HA 4.716 - 87 N CB 38.696 - 89 A N 124.184 - 89 A HN 8.691 - 89 A CA 52.688 - 89 A HA 4.298 - 89 A CB 18.245 - 90 Y N 118.929 - 90 Y HN 8.021 - 90 Y CA 56.212 - 90 Y HA 4.850 - 90 Y CB 40.781 - 92 P CA 62.807 - 92 P HA 4.470 - 92 P CB 32.756 - 93 I N 123.791 - 93 I HN 8.765 - 93 I CA 60.148 - 93 I HA 4.786 - 93 I CB 40.161 - 95 I N 129.306 - 95 I HN 8.126 - 95 I CA 58.144 - 95 I HA 4.426 - 95 I CB 37.012 - 100 T N 112.801 - 100 T HN 8.078 - 100 T CA 61.394 - 100 T HA 4.451 - 100 T CB 69.521 - 101 L N 126.618 - 101 L HN 7.975 - 101 L CA 54.389 - 101 L HA 4.475 - 101 L CB 42.900 - 101 L CG 26.376 - 102 D N 130.455 - 102 D HN 9.179 - 102 D CA 52.828 - 102 D HA 4.949 - 102 D CB 41.320 - 103 V N 124.192 - 103 V HN 8.421 - 103 V CA 62.221 - 103 V HA 4.241 - 103 V CB 32.779 - 104 F N 129.704 - 104 F HN 9.225 - 104 F CA 58.602 - 104 F HA 4.606 - 104 F CB 39.772 - 105 G N 103.554 - 105 G HN 7.399 - 105 G CA 44.795 - 105 G HA2 3.616 - 105 G HA3 4.421 - 106 V N 120.604 - 106 V HN 7.882 - 106 V CA 61.172 - 106 V HA 4.318 - 106 V CB 33.980 - 107 V N 128.884 - 107 V HN 9.250 - 107 V CA 63.154 - 107 V HA 5.381 - 108 I N 121.306 - 108 I HN 8.886 - 108 I CA 62.439 - 108 I HA 4.167 - 108 I CB 39.276 - 109 H N 119.021 - 109 H HN 7.692 - 109 H CA 55.522 - 109 H HA 5.740 - 110 V N 120.694 - 110 V HN 8.571 - 111 V N 128.281 - 111 V HN 9.883 - 111 V CA 60.595 - 111 V HA 5.048 - 111 V CB 36.302 - 112 K N 129.317 - 112 K HN 9.590 - 112 K CA 54.296 - 112 K CB 34.385 - 113 A N 128.993 - 113 A HN 8.988 - 113 A CA 52.037 - 113 A HA 5.200 - 113 A CB 19.087 - -S2 -3 0.451377716418 P -4 0.475595953386 S -5 0.44975951859 P -6 0.37370608835 A -7 0.282022593024 A -15 0.710020117653 D -16 0.831103486854 L -17 0.861263522958 N -19 0.824544145896 L -20 0.773596203216 L -21 0.752613800014 I -22 0.751323421426 Q -23 0.79818459604 H -26 0.888808354328 A -27 0.905831885323 T -28 0.912566118565 Y -29 0.919962217504 F -30 0.89995905722 V -31 0.882090864557 K -32 0.855060541179 A -33 0.850214755709 S -34 0.845516945334 G -35 0.862130508449 D -36 0.878617051826 S -37 0.888974268894 M -38 0.872815963151 I -39 0.845713508488 D -40 0.817677561703 G -41 0.812687902005 G -42 0.834597948138 I -43 0.870739654408 S -44 0.893944219289 D -45 0.877062212452 G -46 0.866604914043 D -47 0.850600748837 L -48 0.85871134461 L -49 0.850944120279 I -50 0.860807164787 V -51 0.850479636296 D -52 0.824768632222 S -53 0.773541118347 A -54 0.735594314068 I -56 0.780582266379 A -57 0.841922539875 S -58 0.871645208332 H -59 0.878770996796 G -60 0.883793617723 D -61 0.902680957218 I -62 0.931433272242 V -63 0.936718296547 I -64 0.930731845445 A -65 0.914121905865 A -66 0.896254988825 V -67 0.87042241455 D -68 0.835638581658 G -69 0.82858367211 E -70 0.845389936813 F -72 0.917847461611 V -73 0.920773955017 K -74 0.904548668865 K -75 0.891998189952 L -76 0.885230323747 Q -77 0.866346648925 L -78 0.843588725883 R -81 0.865312313775 V -82 0.891708651228 Q -83 0.900407780227 L -84 0.893530189971 I -85 0.871779193029 P -86 0.81992594456 M -87 0.712250729595 N -89 0.659986197914 A -90 0.722454690369 Y -92 0.799017049607 P -93 0.838114476735 I -95 0.892549797758 I -100 0.58380485947 T -101 0.673638753956 L -102 0.740074122831 D -103 0.754167611965 V -104 0.761117821356 F -105 0.795881753497 G -106 0.823463173819 V -107 0.858526144386 V -108 0.860491003191 I -109 0.884452707493 H -110 0.898152752356 V -111 0.918068657535 V -112 0.91590253478 K -113 0.913206345973 A - -pH -6.00 diff --git a/train_model/shifts/5031.tab b/train_model/shifts/5031.tab deleted file mode 100644 index 7f9e728..0000000 --- a/train_model/shifts/5031.tab +++ /dev/null @@ -1,978 +0,0 @@ -REMARK 85 R HN 8.470 53.937 30.657 -REMARK 85 R N 119.860 53.937 30.657 -REMARK 85 R CA 55.880 53.937 30.657 -REMARK 85 R CB 31.090 53.937 30.657 -REMARK 85 R HA 4.240 53.937 30.657 -REMARK 85 R CG 26.950 53.937 30.657 -REMARK 85 R C 175.850 53.937 30.657 -REMARK 86 D HN 8.490 57.327 30.657 -REMARK 86 D N 121.320 57.327 30.657 -REMARK 86 D CA 54.720 57.327 30.657 -REMARK 86 D CB 41.440 57.327 30.657 -REMARK 86 D HA 4.530 57.327 30.657 -REMARK 86 D C 176.470 57.327 30.657 -REMARK 93 P CA 63.200 66.430 30.657 -REMARK 93 P CB 32.040 66.430 30.657 -REMARK 93 P HA 4.370 66.430 30.657 -REMARK 93 P CG 27.450 66.430 30.657 -REMARK 93 P C 176.790 66.430 30.657 -REMARK 94 A HN 8.380 65.343 30.657 -REMARK 94 A N 123.990 65.343 30.657 -REMARK 94 A CA 52.440 65.343 30.657 -REMARK 94 A CB 18.870 65.343 30.657 -REMARK 94 A HA 4.260 65.343 30.657 -REMARK 94 A C 173.730 65.343 30.657 -REMARK 95 K HN 8.280 62.740 30.657 -REMARK 95 K N 120.880 62.740 30.657 -REMARK 95 K CA 56.260 62.740 30.657 -REMARK 95 K CB 33.400 62.740 30.657 -REMARK 95 K HA 4.320 62.740 30.657 -REMARK 95 K CG 24.900 62.740 30.657 -REMARK 95 K C 176.290 62.740 30.657 -REMARK 96 E HN 8.260 57.503 30.657 -REMARK 96 E N 121.240 57.503 30.657 -REMARK 96 E CA 56.540 57.503 30.657 -REMARK 96 E CB 30.870 57.503 30.657 -REMARK 96 E HA 4.260 57.503 30.657 -REMARK 96 E CG 36.340 57.503 30.657 -REMARK 96 E C 175.810 57.503 30.657 -REMARK 97 Q HN 8.110 50.323 30.657 -REMARK 97 Q N 120.190 50.323 30.657 -REMARK 97 Q CA 55.510 50.323 30.657 -REMARK 97 Q CB 29.670 50.323 30.657 -REMARK 97 Q HA 4.710 50.323 30.657 -REMARK 97 Q CG 34.830 50.323 30.657 -REMARK 97 Q C 175.400 50.323 30.657 -REMARK 134 M HN 8.260 55.457 30.657 -REMARK 134 M N 119.200 55.457 30.657 -REMARK 134 M CA 54.160 55.457 30.657 -REMARK 134 M CB 32.520 55.457 30.657 -REMARK 134 M HA 4.780 55.457 30.657 -REMARK 134 M CG 32.490 55.457 30.657 -REMARK 134 M C 175.190 55.457 30.657 -REMARK 135 A HN 7.450 61.167 30.657 -REMARK 135 A N 128.790 61.167 30.657 -REMARK 135 A CA 53.670 61.167 30.657 -REMARK 135 A CB 21.440 61.167 30.657 -REMARK 135 A HA 4.290 61.167 30.657 - -DATA SEQUENCE MLSQIAICIW VESTAILQDC QRALSADRYQ LQVCESGEML LEYAQTHRDQ -DATA SEQUENCE IDCLILVAAN PSFRAVVQQL CFEGVVVPAI VVGDRDSEDP DEPAKEQLYH -DATA SEQUENCE SAELHLGIHQ LEQLPYQVDA ALAEFLRLAP VETMA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 L CA 55.240 - 2 L CB 42.440 - 2 L HA 4.430 - 2 L CG 27.050 - 2 L C 176.990 - 3 S HN 8.440 - 3 S N 117.570 - 3 S CA 58.700 - 3 S CB 63.590 - 3 S HA 4.360 - 3 S C 174.050 - 4 Q HN 8.140 - 4 Q N 121.290 - 4 Q CA 55.500 - 4 Q CB 31.570 - 4 Q HA 4.720 - 4 Q CG 34.730 - 4 Q C 175.460 - 5 I HN 8.630 - 5 I N 123.760 - 5 I CA 60.940 - 5 I CB 40.280 - 5 I HA 4.280 - 5 I C 174.170 - 6 A HN 10.240 - 6 A N 133.660 - 6 A CA 51.830 - 6 A CB 19.290 - 6 A HA 4.990 - 6 A C 176.320 - 7 I HN 8.910 - 7 I N 126.510 - 7 I CA 58.600 - 7 I CB 39.880 - 7 I HA 5.000 - 7 I C 174.650 - 8 C HN 8.620 - 8 C N 128.290 - 8 C CA 56.780 - 8 C CB 28.880 - 8 C HA 5.440 - 8 C C 172.430 - 9 I HN 9.220 - 9 I N 127.880 - 9 I CA 58.720 - 9 I CB 41.790 - 9 I HA 5.380 - 9 I C 173.850 - 10 W HN 8.800 - 10 W N 127.730 - 10 W CA 53.780 - 10 W CB 30.220 - 10 W HA 6.060 - 10 W C 173.940 - 11 V HN 8.360 - 11 V N 125.660 - 11 V CA 59.900 - 11 V CB 34.440 - 11 V HA 4.230 - 11 V C 171.970 - 12 E HN 8.270 - 12 E N 125.080 - 12 E CA 56.010 - 12 E CB 29.510 - 12 E HA 4.600 - 12 E CG 36.490 - 12 E C 175.300 - 13 S HN 7.050 - 13 S N 114.130 - 13 S CA 55.850 - 13 S CB 64.590 - 13 S HA 4.850 - 13 S C 174.340 - 14 T HN 8.960 - 14 T N 125.430 - 14 T CA 66.180 - 14 T CB 68.570 - 14 T HA 3.900 - 14 T C 175.770 - 15 A HN 8.230 - 15 A N 124.340 - 15 A CA 55.430 - 15 A CB 18.410 - 15 A HA 4.090 - 15 A C 180.000 - 16 I HN 7.240 - 16 I N 116.730 - 16 I CA 64.120 - 16 I CB 38.110 - 16 I HA 3.800 - 16 I C 178.760 - 17 L HN 8.060 - 17 L N 121.790 - 17 L CA 59.130 - 17 L CB 40.750 - 17 L HA 3.830 - 17 L CG 27.400 - 17 L C 178.240 - 18 Q HN 8.350 - 18 Q N 116.970 - 18 Q CA 59.210 - 18 Q CB 28.140 - 18 Q HA 4.160 - 18 Q CG 34.610 - 18 Q C 179.080 - 19 D HN 7.580 - 19 D N 120.350 - 19 D CA 57.720 - 19 D CB 41.080 - 19 D HA 4.520 - 19 D C 179.790 - 20 C HN 8.270 - 20 C N 119.240 - 20 C CA 64.080 - 20 C CB 26.850 - 20 C HA 3.930 - 20 C C 176.200 - 21 Q HN 8.650 - 21 Q N 117.310 - 21 Q CA 59.180 - 21 Q CB 28.650 - 21 Q HA 3.620 - 21 Q CG 34.770 - 21 Q C 178.530 - 22 R HN 7.890 - 22 R N 117.470 - 22 R CA 59.140 - 22 R CB 30.550 - 22 R HA 4.030 - 22 R CG 27.920 - 22 R C 178.670 - 23 A HN 7.460 - 23 A N 119.770 - 23 A CA 54.130 - 23 A CB 20.650 - 23 A HA 4.280 - 23 A C 178.970 - 24 L HN 7.440 - 24 L N 117.900 - 24 L CA 52.560 - 24 L CB 40.250 - 24 L HA 4.320 - 24 L CG 25.800 - 24 L C 174.670 - 25 S HN 7.090 - 25 S N 112.790 - 25 S CA 59.410 - 25 S CB 63.870 - 25 S HA 4.350 - 25 S C 175.780 - 26 A HN 8.410 - 26 A N 125.840 - 26 A CA 53.120 - 26 A CB 19.340 - 26 A HA 4.480 - 26 A C 177.830 - 27 D HN 8.440 - 27 D N 118.380 - 27 D CA 56.150 - 27 D CB 40.280 - 27 D HA 4.400 - 27 D C 176.520 - 28 R HN 7.120 - 28 R N 115.670 - 28 R CA 56.510 - 28 R CB 30.710 - 28 R HA 4.150 - 28 R CG 26.190 - 28 R C 174.230 - 29 Y HN 7.620 - 29 Y N 117.030 - 29 Y CA 56.920 - 29 Y CB 39.690 - 29 Y HA 5.180 - 29 Y C 175.030 - 30 Q HN 8.780 - 30 Q N 123.540 - 30 Q CA 54.540 - 30 Q CB 30.320 - 30 Q HA 4.680 - 30 Q CG 33.890 - 30 Q C 174.840 - 31 L HN 8.980 - 31 L N 127.670 - 31 L CA 54.690 - 31 L CB 43.590 - 31 L HA 5.040 - 31 L CG 28.210 - 31 L C 175.990 - 32 Q HN 8.920 - 32 Q N 126.090 - 32 Q CA 54.390 - 32 Q CB 29.200 - 32 Q HA 4.470 - 32 Q CG 32.420 - 32 Q C 174.060 - 33 V HN 8.830 - 33 V N 128.500 - 33 V CA 62.370 - 33 V CB 32.840 - 33 V HA 4.370 - 33 V C 176.160 - 34 C HN 9.310 - 34 C N 126.020 - 34 C CA 58.030 - 34 C CB 29.990 - 34 C HA 4.830 - 34 C C 178.940 - 35 E HN 8.730 - 35 E N 123.750 - 35 E CA 56.810 - 35 E CB 30.260 - 35 E HA 4.820 - 35 E CG 36.900 - 35 E C 173.950 - 36 S HN 7.360 - 36 S N 109.890 - 36 S CA 56.460 - 36 S CB 66.640 - 36 S HA 5.330 - 36 S C 174.460 - 37 G HN 9.580 - 37 G N 111.650 - 37 G CA 47.400 - 37 G HA2 3.420 - 37 G HA3 2.260 - 37 G C 174.990 - 38 E HN 8.540 - 38 E N 120.070 - 38 E CA 59.980 - 38 E CB 29.150 - 38 E HA 3.870 - 38 E CG 36.740 - 38 E C 179.270 - 39 M HN 7.850 - 39 M N 119.270 - 39 M CA 58.760 - 39 M CB 32.960 - 39 M HA 4.240 - 39 M CG 32.860 - 39 M C 178.640 - 40 L HN 7.750 - 40 L N 121.000 - 40 L CA 57.820 - 40 L CB 40.180 - 40 L HA 4.470 - 40 L CG 27.840 - 40 L C 177.750 - 41 L HN 8.100 - 41 L N 118.720 - 41 L CA 58.160 - 41 L CB 41.160 - 41 L HA 3.760 - 41 L CG 27.060 - 41 L C 178.440 - 42 E HN 7.860 - 42 E N 118.720 - 42 E CA 59.510 - 42 E CB 29.760 - 42 E HA 4.060 - 42 E CG 36.110 - 42 E C 179.080 - 43 Y HN 8.550 - 43 Y N 120.990 - 43 Y CA 62.490 - 43 Y CB 38.930 - 43 Y HA 4.030 - 43 Y C 178.530 - 44 A HN 9.400 - 44 A N 121.420 - 44 A CA 55.320 - 44 A CB 17.910 - 44 A HA 3.770 - 44 A C 178.360 - 45 Q HN 7.920 - 45 Q N 112.020 - 45 Q CA 58.760 - 45 Q CB 29.300 - 45 Q HA 3.970 - 45 Q CG 34.710 - 45 Q C 178.370 - 46 T HN 7.380 - 46 T N 106.320 - 46 T CA 62.290 - 46 T CB 70.450 - 46 T HA 4.290 - 46 T C 175.140 - 47 H HN 7.750 - 47 H N 119.940 - 47 H CA 55.210 - 47 H CB 27.040 - 47 H HA 4.730 - 47 H C 175.260 - 48 R HN 7.600 - 48 R N 120.900 - 48 R CA 59.680 - 48 R CB 29.830 - 48 R HA 3.960 - 48 R CG 26.550 - 48 R C 176.710 - 49 D HN 8.550 - 49 D N 116.080 - 49 D CA 54.700 - 49 D CB 40.180 - 49 D HA 4.680 - 49 D C 176.390 - 50 Q HN 7.820 - 50 Q N 117.360 - 50 Q CA 55.130 - 50 Q CB 30.480 - 50 Q HA 4.610 - 50 Q CG 34.310 - 50 Q C 174.830 - 51 I HN 7.450 - 51 I N 119.250 - 51 I CA 61.810 - 51 I CB 40.980 - 51 I HA 3.970 - 51 I C 174.230 - 52 D HN 9.000 - 52 D N 125.680 - 52 D CA 56.390 - 52 D CB 41.980 - 52 D HA 4.800 - 52 D C 175.780 - 53 C HN 7.490 - 53 C N 114.440 - 53 C CA 57.900 - 53 C CB 29.330 - 53 C HA 4.670 - 53 C C 171.610 - 54 L HN 9.380 - 54 L N 130.970 - 54 L CA 53.340 - 54 L CB 46.170 - 54 L HA 5.490 - 54 L CG 27.450 - 54 L C 175.890 - 55 I HN 9.060 - 55 I N 122.950 - 55 I CA 60.750 - 55 I CB 39.160 - 55 I HA 5.030 - 55 I C 174.250 - 56 L HN 9.000 - 56 L N 125.230 - 56 L CA 53.140 - 56 L CB 46.100 - 56 L HA 5.030 - 56 L CG 26.700 - 56 L C 174.870 - 57 V HN 6.600 - 57 V N 122.620 - 57 V CA 62.650 - 57 V CB 31.920 - 57 V HA 4.250 - 57 V C 174.520 - 58 A HN 7.830 - 58 A N 130.210 - 58 A CA 53.680 - 58 A CB 17.540 - 58 A HA 2.370 - 58 A C 176.230 - 59 A HN 7.440 - 59 A N 115.850 - 59 A CA 51.910 - 59 A CB 18.540 - 59 A HA 4.100 - 59 A C 177.330 - 60 N HN 7.380 - 60 N N 119.860 - 60 N CA 51.460 - 60 N CB 37.090 - 60 N HA 4.390 - 61 P CA 64.260 - 61 P CB 31.940 - 61 P HA 4.470 - 61 P CG 28.070 - 61 P C 177.550 - 62 S HN 9.050 - 62 S N 113.300 - 62 S CA 58.960 - 62 S CB 62.400 - 62 S HA 4.440 - 62 S C 174.160 - 63 F HN 7.760 - 63 F N 118.720 - 63 F CA 63.360 - 63 F CB 40.640 - 63 F HA 4.220 - 63 F C 176.290 - 64 R HN 8.850 - 64 R N 115.890 - 64 R CA 59.710 - 64 R CB 29.570 - 64 R HA 3.840 - 64 R CG 28.280 - 64 R C 178.330 - 65 A HN 7.940 - 65 A N 121.550 - 65 A CA 54.980 - 65 A CB 18.320 - 65 A HA 4.170 - 65 A C 181.100 - 66 V HN 8.250 - 66 V N 120.680 - 66 V CA 66.570 - 66 V CB 31.470 - 66 V HA 3.540 - 66 V C 177.850 - 67 V HN 8.260 - 67 V N 118.050 - 67 V CA 66.810 - 67 V CB 31.250 - 67 V HA 3.370 - 67 V C 178.500 - 68 Q HN 8.260 - 68 Q N 119.800 - 68 Q CA 60.000 - 68 Q CB 28.390 - 68 Q HA 3.920 - 68 Q CG 34.600 - 68 Q C 178.420 - 69 Q HN 7.710 - 69 Q N 120.030 - 69 Q CA 59.220 - 69 Q CB 28.150 - 69 Q HA 4.100 - 69 Q CG 34.100 - 69 Q C 178.380 - 70 L HN 8.430 - 70 L N 120.280 - 70 L CA 58.900 - 70 L CB 41.190 - 70 L HA 3.850 - 70 L CG 25.830 - 70 L C 179.200 - 71 C HN 8.010 - 71 C N 115.600 - 71 C CA 64.570 - 71 C CB 26.840 - 71 C HA 4.080 - 71 C C 174.450 - 72 F HN 8.720 - 72 F N 123.530 - 72 F CA 60.450 - 72 F CB 38.770 - 72 F HA 4.390 - 72 F C 178.170 - 73 E HN 8.250 - 73 E N 116.160 - 73 E CA 56.220 - 73 E CB 29.580 - 73 E HA 4.320 - 73 E CG 35.750 - 73 E C 176.680 - 74 G HN 7.960 - 74 G N 107.990 - 74 G CA 46.030 - 74 G HA2 4.160 - 74 G HA3 3.770 - 74 G C 174.810 - 75 V HN 8.570 - 75 V N 123.000 - 75 V CA 62.190 - 75 V CB 30.060 - 75 V HA 4.080 - 75 V C 174.250 - 76 V HN 8.340 - 76 V N 131.530 - 76 V CA 63.170 - 76 V CB 33.120 - 76 V HA 4.160 - 76 V C 173.350 - 77 V HN 7.450 - 77 V N 118.690 - 77 V CA 57.650 - 77 V CB 33.320 - 77 V HA 4.390 - 78 P CA 64.150 - 78 P CB 31.480 - 78 P HA 4.360 - 78 P CG 27.830 - 78 P C 174.050 - 79 A HN 8.460 - 79 A N 121.070 - 79 A CA 51.210 - 79 A CB 24.190 - 79 A HA 5.920 - 79 A C 175.020 - 80 I HN 8.520 - 80 I N 119.460 - 80 I CA 59.300 - 80 I CB 41.780 - 80 I HA 4.720 - 80 I C 174.570 - 81 V HN 9.270 - 81 V N 127.130 - 81 V CA 60.980 - 81 V CB 32.960 - 81 V HA 4.790 - 81 V C 175.900 - 82 V HN 9.100 - 82 V N 129.510 - 82 V CA 60.930 - 82 V CB 33.100 - 82 V HA 4.980 - 82 V C 176.800 - 83 G HN 8.870 - 83 G N 116.370 - 83 G CA 44.890 - 83 G HA2 4.120 - 83 G HA3 3.970 - 83 G C 171.810 - 84 D HN 8.360 - 84 D N 119.050 - 84 D CA 53.740 - 84 D CB 42.430 - 84 D HA 4.700 - 84 D C 176.290 - 87 S HN 8.230 - 87 S N 115.580 - 87 S CA 58.660 - 87 S CB 63.940 - 87 S HA 4.370 - 87 S C 174.660 - 88 E HN 8.480 - 88 E N 122.070 - 88 E CA 56.490 - 88 E CB 30.160 - 88 E HA 4.310 - 88 E CG 36.480 - 88 E C 175.970 - 89 D HN 8.210 - 89 D N 122.040 - 89 D CA 51.950 - 89 D CB 41.850 - 89 D HA 4.900 - 90 P CA 64.130 - 90 P CB 32.260 - 90 P HA 4.390 - 90 P CG 27.010 - 90 P C 177.020 - 91 D HN 8.390 - 91 D N 118.140 - 91 D CA 54.680 - 91 D CB 41.240 - 91 D HA 4.640 - 91 D C 176.030 - 92 E HN 7.710 - 92 E N 121.600 - 92 E CA 54.570 - 92 E CB 30.190 - 92 E HA 4.570 - 92 E CG 36.110 - 98 L HN 10.460 - 98 L N 124.850 - 98 L CA 56.060 - 98 L CB 44.570 - 98 L HA 4.470 - 98 L CG 27.890 - 98 L C 175.800 - 99 Y HN 11.070 - 99 Y N 122.890 - 99 Y CA 56.290 - 99 Y CB 39.230 - 99 Y HA 4.970 - 99 Y C 175.070 - 100 H HN 8.670 - 100 H N 112.630 - 100 H CA 56.150 - 100 H CB 32.910 - 100 H HA 5.090 - 100 H C 175.970 - 101 S HN 8.620 - 101 S N 110.580 - 101 S CA 60.300 - 101 S CB 63.370 - 101 S HA 4.220 - 101 S C 174.870 - 102 A HN 9.940 - 102 A N 126.190 - 102 A CA 50.540 - 102 A CB 21.530 - 102 A HA 4.900 - 102 A C 176.590 - 103 E HN 7.450 - 103 E N 121.880 - 103 E CA 55.820 - 103 E CB 29.060 - 103 E HA 4.490 - 103 E CG 34.600 - 103 E C 177.870 - 104 L HN 8.520 - 104 L N 121.500 - 104 L CA 53.240 - 104 L CB 44.550 - 104 L HA 4.900 - 104 L CG 28.470 - 104 L C 176.480 - 105 H HN 9.090 - 105 H N 120.920 - 105 H CA 53.370 - 105 H CB 31.550 - 105 H HA 5.700 - 105 H C 174.030 - 106 L HN 8.240 - 106 L N 123.450 - 106 L CA 53.600 - 106 L CB 47.890 - 106 L HA 4.640 - 106 L CG 26.500 - 106 L C 174.990 - 107 G HN 8.850 - 107 G N 111.660 - 107 G CA 44.780 - 107 G HA2 4.450 - 107 G HA3 3.740 - 107 G C 177.020 - 108 I HN 8.400 - 108 I N 118.340 - 108 I CA 63.710 - 108 I CB 38.350 - 108 I HA 3.660 - 108 I C 176.330 - 109 H HN 8.780 - 109 H N 116.810 - 109 H CA 56.180 - 109 H CB 29.180 - 109 H HA 4.900 - 109 H C 176.070 - 110 Q HN 7.560 - 110 Q N 119.470 - 110 Q CA 55.110 - 110 Q CB 30.070 - 110 Q HA 4.770 - 110 Q CG 34.200 - 110 Q C 176.510 - 111 L HN 7.720 - 111 L N 118.800 - 111 L CA 58.020 - 111 L CB 40.000 - 111 L HA 3.850 - 111 L CG 26.340 - 111 L C 177.840 - 112 E HN 8.870 - 112 E N 117.910 - 112 E CA 58.710 - 112 E CB 28.700 - 112 E HA 4.180 - 112 E CG 36.230 - 112 E C 177.870 - 113 Q HN 7.990 - 113 Q N 115.260 - 113 Q CA 55.510 - 113 Q CB 28.720 - 113 Q HA 4.510 - 113 Q CG 33.900 - 113 Q C 177.010 - 114 L HN 7.970 - 114 L N 120.160 - 114 L CA 60.310 - 114 L CB 40.710 - 114 L HA 3.870 - 114 L CG 28.410 - 115 P CA 67.400 - 115 P CB 31.030 - 115 P HA 3.810 - 115 P CG 28.930 - 115 P C 178.760 - 116 Y HN 7.050 - 116 Y N 116.300 - 116 Y CA 59.840 - 116 Y CB 38.210 - 116 Y HA 4.510 - 116 Y C 178.810 - 117 Q HN 8.280 - 117 Q N 120.370 - 117 Q CA 57.360 - 117 Q CB 27.930 - 117 Q HA 4.510 - 117 Q CG 32.820 - 117 Q C 178.040 - 118 V HN 8.900 - 118 V N 121.660 - 118 V CA 66.950 - 118 V CB 31.510 - 118 V HA 3.660 - 118 V C 177.350 - 119 D HN 6.920 - 119 D N 118.210 - 119 D CA 57.930 - 119 D CB 40.140 - 119 D HA 4.440 - 119 D C 179.800 - 120 A HN 8.030 - 120 A N 123.030 - 120 A CA 55.070 - 120 A CB 17.920 - 120 A HA 4.250 - 120 A C 179.610 - 121 A HN 9.110 - 121 A N 125.450 - 121 A CA 55.610 - 121 A CB 17.740 - 121 A HA 4.140 - 121 A C 181.850 - 122 L HN 8.180 - 122 L N 121.300 - 122 L CA 59.150 - 122 L CB 41.580 - 122 L HA 4.040 - 122 L CG 28.690 - 122 L C 179.170 - 123 A HN 7.750 - 123 A N 120.860 - 123 A CA 55.200 - 123 A CB 18.370 - 123 A HA 4.230 - 123 A C 181.310 - 124 E HN 9.080 - 124 E N 121.470 - 124 E CA 58.490 - 124 E CB 30.070 - 124 E HA 4.490 - 124 E CG 35.090 - 124 E C 177.670 - 125 F HN 7.680 - 125 F N 118.660 - 125 F CA 61.760 - 125 F CB 40.540 - 125 F HA 3.670 - 125 F C 176.160 - 126 L HN 7.430 - 126 L N 114.460 - 126 L CA 57.250 - 126 L CB 42.250 - 126 L HA 4.160 - 126 L CG 27.100 - 126 L C 179.880 - 127 R HN 8.140 - 127 R N 119.820 - 127 R CA 59.250 - 127 R CB 31.400 - 127 R HA 4.040 - 127 R CG 28.270 - 127 R C 178.170 - 128 L HN 7.600 - 128 L N 116.980 - 128 L CA 54.100 - 128 L CB 42.420 - 128 L HA 4.280 - 128 L CG 27.260 - 128 L C 175.480 - 129 A HN 7.040 - 129 A N 122.330 - 129 A CA 51.380 - 129 A CB 17.450 - 129 A HA 3.990 - 130 P CA 61.750 - 130 P CB 33.360 - 130 P HA 4.460 - 130 P CG 25.020 - 130 P C 173.460 - 131 V HN 7.910 - 131 V N 121.440 - 131 V CA 61.900 - 131 V CB 31.920 - 131 V HA 3.660 - 131 V C 175.350 - 132 E HN 8.080 - 132 E N 123.390 - 132 E CA 54.740 - 132 E CB 31.860 - 132 E HA 4.680 - 132 E CG 36.110 - 132 E C 176.930 - 133 T HN 8.610 - 133 T N 114.730 - 133 T CA 61.330 - 133 T CB 70.180 - 133 T HA 4.690 - 133 T C 175.660 - -S2 -2 0.409692590269 L -3 0.478875531226 S -4 0.659982474483 Q -5 0.779040458029 I -6 0.868003327592 A -7 0.905981132552 I -8 0.924137550166 C -9 0.931973710182 I -10 0.92071018693 W -11 0.892255816707 V -12 0.8708221452 E -13 0.869249260059 S -14 0.884256082584 T -15 0.889026769043 A -16 0.888704142635 I -17 0.893294509616 L -18 0.905715825995 Q -19 0.917799789789 D -20 0.91821257553 C -21 0.907867543912 Q -22 0.889463973407 R -23 0.86393174682 A -24 0.825457134774 L -25 0.785790727566 S -26 0.760271923743 A -27 0.780222351112 D -28 0.805276503468 R -29 0.840034030815 Y -30 0.839923414087 Q -31 0.840110227261 L -32 0.832205516738 Q -33 0.8252997439 V -34 0.842256259728 C -35 0.86368846444 E -36 0.896631395495 S -37 0.907348915 G -38 0.899371905267 E -39 0.879634793006 M -40 0.866354610977 L -41 0.874442265278 L -42 0.888923058054 E -43 0.898941653822 Y -44 0.88222589375 A -45 0.838630482217 Q -46 0.791905040365 T -47 0.772974979023 H -48 0.790104461138 R -49 0.806337555854 D -50 0.814180808084 Q -51 0.811849951658 I -52 0.840128463541 D -53 0.870089416681 C -54 0.901448410657 L -55 0.896156057354 I -56 0.895452489783 L -57 0.879204226855 V -58 0.875172342734 A -59 0.807492244624 A -60 0.7359134493 N -61 0.715333152341 P -62 0.760953448388 S -63 0.848679097179 F -64 0.891017015746 R -65 0.903791079054 A -66 0.908056978743 V -67 0.910882007966 V -68 0.907852585761 Q -69 0.902466558384 Q -70 0.895632529623 L -71 0.873926312781 C -72 0.813470160857 F -73 0.740985166189 E -74 0.720766913761 G -75 0.751454895508 V -76 0.811757311496 V -77 0.857703837818 V -78 0.879070884289 P -79 0.901954161017 A -80 0.892948265868 I -81 0.872616016704 V -82 0.836864567481 V -83 0.769278045683 G -84 0.66939688875 D -87 0.382697476646 S -88 0.380643073334 E -89 0.454184937849 D -90 0.521367767136 P -91 0.623696001998 D -92 0.619277269889 E -98 0.847779649579 L -99 0.857094841151 Y -100 0.858981349037 H -101 0.84918546331 S -102 0.846927983264 A -103 0.844566229681 E -104 0.858631486551 L -105 0.86588058152 H -106 0.865581685979 L -107 0.848702234482 G -108 0.824110469423 I -109 0.817727383474 H -110 0.82454725979 Q -111 0.839736606938 L -112 0.856985142326 E -113 0.87521317734 Q -114 0.899123241547 L -115 0.896390831306 P -116 0.884894534875 Y -117 0.884731494686 Q -118 0.896810398834 V -119 0.911477031668 D -120 0.896690297001 A -121 0.888480788676 A -122 0.876058930196 L -123 0.882994118451 A -124 0.883785032002 E -125 0.887753376593 F -126 0.87110211706 L -127 0.851927243116 R -128 0.838536976473 L -129 0.837996780417 A -130 0.827958251993 P -131 0.791203644273 V -132 0.755488690957 E -133 0.733825153025 T - -pH -6.40 diff --git a/train_model/shifts/5042.tab b/train_model/shifts/5042.tab deleted file mode 100644 index d619cf6..0000000 --- a/train_model/shifts/5042.tab +++ /dev/null @@ -1,593 +0,0 @@ -REMARK 67 S N 115.300 168.113 104.408 -REMARK 67 S HN 8.230 168.113 104.408 -REMARK 67 S CA 59.200 168.113 104.408 -REMARK 67 S HA 4.470 168.113 104.408 -REMARK 67 S CB 63.800 168.113 104.408 - -DATA SEQUENCE VGSEVSDKRT cVSLTTQRLP VSRIKTYTIT EGSLRAVIFI TKRGLKVcAD -DATA SEQUENCE PQATWVRDVV RSMDRKSNTR NNMIQTKPTG TQQSTNTAVT LTG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 V CA 61.300 - 1 V HA 3.900 - 1 V CB 33.200 - 2 G N 113.700 - 2 G HN 8.910 - 2 G CA 45.500 - 2 G HA2 4.110 - 2 G HA3 4.090 - 3 S N 116.600 - 3 S HN 8.560 - 3 S CA 58.500 - 3 S HA 4.490 - 3 S CB 64.100 - 4 E N 123.200 - 4 E HN 8.730 - 4 E CA 57.000 - 4 E HA 4.370 - 4 E CB 30.400 - 4 E CG 36.200 - 5 V N 121.400 - 5 V HN 8.320 - 5 V CA 62.400 - 5 V HA 4.160 - 5 V CB 33.000 - 6 S N 119.300 - 6 S HN 8.430 - 6 S CA 58.600 - 6 S HA 4.450 - 6 S CB 64.100 - 7 D N 123.300 - 7 D HN 8.480 - 7 D CA 54.700 - 7 D HA 4.600 - 7 D CB 41.400 - 8 K N 121.500 - 8 K HN 8.340 - 8 K CA 57.100 - 8 K HA 4.270 - 8 K CB 32.700 - 8 K CG 25.200 - 9 R N 120.500 - 9 R HN 8.360 - 9 R CA 56.000 - 9 R HA 4.370 - 9 R CB 30.700 - 9 R CG 26.900 - 10 T N 115.200 - 10 T HN 8.070 - 10 T CA 62.300 - 10 T HA 4.360 - 10 T CB 70.000 - 11 c N 119.400 - 11 c HN 8.540 - 11 c CA 54.600 - 11 c HA 4.940 - 11 c CB 43.400 - 12 V N 120.500 - 12 V HN 8.810 - 12 V CA 63.800 - 12 V HA 4.090 - 12 V CB 32.700 - 13 S N 114.000 - 13 S HN 7.850 - 13 S CA 57.000 - 13 S HA 4.590 - 13 S CB 65.000 - 14 L N 121.800 - 14 L HN 8.710 - 14 L CA 54.000 - 14 L HA 4.670 - 14 L CB 43.000 - 14 L CG 27.200 - 15 T N 117.300 - 15 T HN 8.980 - 15 T CA 62.100 - 15 T HA 4.670 - 15 T CB 69.900 - 16 T N 115.200 - 16 T HN 8.570 - 16 T CA 62.100 - 16 T HA 4.720 - 16 T CB 69.600 - 17 Q N 124.200 - 17 Q HN 8.210 - 17 Q CA 55.300 - 17 Q HA 4.280 - 17 Q CB 30.100 - 17 Q CG 34.000 - 18 R N 121.400 - 18 R HN 7.920 - 18 R CA 55.700 - 18 R HA 1.950 - 18 R CB 30.700 - 18 R CG 26.500 - 19 L N 125.100 - 19 L HN 5.330 - 19 L CA 51.500 - 19 L HA 4.620 - 19 L CB 44.700 - 19 L CG 26.900 - 20 P CA 61.700 - 20 P HA 4.510 - 20 P CB 32.400 - 20 P CG 27.200 - 21 V N 122.400 - 21 V HN 8.670 - 21 V CA 65.700 - 21 V HA 3.660 - 21 V CB 32.000 - 22 S N 114.000 - 22 S HN 8.170 - 22 S CA 60.200 - 22 S HA 4.240 - 22 S CB 62.800 - 23 R N 118.900 - 23 R HN 7.720 - 23 R CA 56.300 - 23 R HA 4.490 - 23 R CB 31.700 - 23 R CG 27.800 - 24 I N 120.900 - 24 I HN 7.830 - 24 I CA 63.100 - 24 I HA 3.840 - 24 I CB 39.500 - 25 K N 127.800 - 25 K HN 9.600 - 25 K CA 57.900 - 25 K HA 4.470 - 25 K CB 35.200 - 25 K CG 24.900 - 26 T N 108.900 - 26 T HN 7.940 - 26 T CA 60.200 - 26 T HA 4.740 - 26 T CB 70.900 - 27 Y N 118.200 - 27 Y HN 8.410 - 27 Y CA 56.300 - 27 Y HA 5.980 - 27 Y CB 44.000 - 28 T N 115.100 - 28 T HN 8.740 - 28 T CA 60.800 - 28 T HA 4.360 - 28 T CB 71.800 - 29 I N 122.900 - 29 I HN 8.670 - 29 I CA 60.500 - 29 I HA 4.940 - 29 I CB 39.800 - 30 T N 119.100 - 30 T HN 8.710 - 30 T CA 61.500 - 30 T HA 4.540 - 30 T CB 70.500 - 31 E N 120.200 - 31 E HN 8.560 - 31 E CA 55.300 - 31 E HA 4.610 - 31 E CB 31.700 - 31 E CG 36.200 - 32 G N 109.200 - 32 G HN 8.240 - 32 G CA 45.000 - 32 G HA2 4.200 - 32 G HA3 3.980 - 33 S N 116.800 - 33 S HN 8.590 - 33 S CA 61.200 - 33 S HA 4.160 - 33 S CB 62.800 - 34 L N 122.700 - 34 L HN 7.940 - 34 L CA 54.400 - 34 L HA 4.480 - 34 L CB 42.400 - 34 L CG 27.500 - 35 R N 126.600 - 35 R HN 8.400 - 35 R CA 56.300 - 35 R HA 4.210 - 35 R CB 30.000 - 35 R CG 27.400 - 36 A N 124.000 - 36 A HN 8.220 - 36 A CA 51.400 - 36 A HA 4.690 - 36 A CB 23.000 - 37 V N 120.700 - 37 V HN 8.450 - 37 V CA 62.100 - 37 V HA 4.340 - 37 V CB 33.000 - 38 I N 126.300 - 38 I HN 9.050 - 38 I CA 60.500 - 38 I HA 4.620 - 38 I CB 38.500 - 39 F N 126.800 - 39 F HN 9.480 - 39 F CA 57.000 - 39 F HA 5.420 - 39 F CB 41.400 - 40 I N 121.500 - 40 I HN 8.620 - 40 I CA 58.900 - 40 I HA 5.320 - 40 I CB 37.500 - 41 T N 118.200 - 41 T HN 9.560 - 41 T CA 61.500 - 41 T HA 5.200 - 41 T CB 71.500 - 42 K N 120.900 - 42 K HN 8.720 - 42 K CA 60.200 - 42 K HA 4.000 - 42 K CB 32.700 - 42 K CG 27.100 - 43 R N 115.900 - 43 R HN 7.730 - 43 R CA 55.900 - 43 R HA 4.500 - 43 R CB 30.400 - 43 R CG 27.800 - 44 G N 108.800 - 44 G HN 8.160 - 44 G CA 45.600 - 44 G HA2 4.220 - 44 G HA3 3.600 - 45 L N 121.700 - 45 L HN 7.520 - 45 L CA 54.700 - 45 L HA 4.450 - 45 L CB 42.400 - 45 L CG 27.200 - 46 K N 122.900 - 46 K HN 8.480 - 46 K CA 55.700 - 46 K HA 5.260 - 46 K CB 34.000 - 46 K CG 30.000 - 47 V N 127.600 - 47 V HN 9.560 - 47 V CA 61.800 - 47 V HA 4.450 - 47 V CB 35.900 - 48 c N 125.500 - 48 c HN 9.140 - 48 c CA 56.300 - 48 c HA 5.430 - 48 c CB 47.400 - 49 A N 127.300 - 49 A HN 9.800 - 49 A CA 51.300 - 49 A HA 4.990 - 49 A CB 25.400 - 50 D N 121.700 - 50 D HN 8.740 - 50 D CA 51.500 - 50 D HA 4.670 - 50 D CB 42.900 - 51 P CA 64.200 - 51 P HA 4.090 - 51 P CB 32.500 - 51 P CG 27.300 - 52 Q N 112.400 - 52 Q HN 8.310 - 52 Q CA 55.300 - 52 Q HA 4.130 - 52 Q CB 29.500 - 52 Q CG 34.600 - 53 A N 124.100 - 53 A HN 7.520 - 53 A CA 52.100 - 53 A HA 4.370 - 53 A CB 18.900 - 54 T N 120.700 - 54 T HN 9.000 - 54 T CA 67.300 - 54 T HA 3.740 - 54 T CB 68.800 - 55 W N 118.000 - 55 W HN 8.470 - 55 W CA 59.700 - 55 W HA 4.510 - 55 W CB 26.900 - 56 V N 124.500 - 56 V HN 5.910 - 56 V CA 66.200 - 56 V HA 2.840 - 56 V CB 31.200 - 57 R N 118.700 - 57 R HN 7.630 - 57 R CA 59.700 - 57 R HA 3.790 - 57 R CB 29.900 - 57 R CG 28.000 - 58 D N 118.900 - 58 D HN 8.320 - 58 D CA 57.800 - 58 D HA 4.460 - 58 D CB 40.400 - 59 V N 122.400 - 59 V HN 8.140 - 59 V CA 67.000 - 59 V HA 3.750 - 59 V CB 32.000 - 60 V N 120.900 - 60 V HN 8.490 - 60 V CA 67.300 - 60 V HA 3.140 - 60 V CB 31.400 - 61 R N 117.800 - 61 R HN 7.950 - 61 R CA 59.700 - 61 R HA 4.140 - 61 R CB 29.900 - 61 R CG 28.000 - 62 S N 114.600 - 62 S HN 7.930 - 62 S CA 61.600 - 62 S HA 4.300 - 62 S CB 63.400 - 63 M N 121.900 - 63 M HN 8.600 - 63 M CA 58.600 - 63 M HA 4.310 - 63 M CB 32.400 - 63 M CG 33.300 - 64 D N 121.500 - 64 D HN 8.720 - 64 D CA 56.600 - 64 D HA 4.650 - 64 D CB 40.500 - 65 R N 120.300 - 65 R HN 8.040 - 65 R CA 58.200 - 65 R HA 4.270 - 65 R CB 30.100 - 65 R CG 27.500 - 66 K N 119.900 - 66 K HN 8.060 - 66 K CA 57.600 - 66 K HA 4.340 - 66 K CB 32.600 - 66 K CG 25.200 - 68 N N 120.500 - 68 N HN 8.400 - 68 N CA 53.700 - 68 N HA 4.820 - 68 N CB 38.800 - 69 T N 114.400 - 69 T HN 8.200 - 69 T CA 62.500 - 69 T HA 4.400 - 69 T CB 70.500 - 70 R N 122.900 - 70 R HN 8.340 - 70 R CA 56.600 - 70 R HA 4.360 - 70 R CB 30.700 - 70 R CG 27.200 - 71 N N 119.400 - 71 N HN 8.470 - 71 N CA 53.700 - 71 N HA 4.710 - 71 N CB 38.800 - 72 N N 119.100 - 72 N HN 8.440 - 72 N CA 53.700 - 72 N HA 4.710 - 72 N CB 38.800 - 73 M N 120.200 - 73 M HN 8.320 - 73 M CA 56.000 - 73 M HA 4.500 - 73 M CB 33.000 - 73 M CG 32.400 - 74 I N 122.300 - 74 I HN 8.200 - 74 I CA 61.500 - 74 I HA 4.170 - 74 I CB 38.800 - 75 Q N 125.200 - 75 Q HN 8.620 - 75 Q CA 56.000 - 75 Q HA 4.460 - 75 Q CB 29.800 - 75 Q CG 34.000 - 76 T N 117.000 - 76 T HN 8.350 - 76 T CA 61.800 - 76 T HA 4.350 - 76 T CB 70.200 - 77 K N 125.400 - 77 K HN 8.470 - 77 K CA 54.400 - 77 K HA 4.670 - 77 K CB 32.700 - 77 K CG 24.600 - 78 P CA 63.400 - 78 P HA 4.530 - 78 P CB 32.400 - 78 P CG 27.500 - 79 T N 114.800 - 79 T HN 8.440 - 79 T CA 62.100 - 79 T HA 4.340 - 79 T CB 69.900 - 80 G N 111.300 - 80 G HN 8.550 - 80 G CA 45.300 - 80 G HA2 4.090 - 80 G HA3 4.090 - 81 T N 114.000 - 81 T HN 8.260 - 81 T CA 62.100 - 81 T HA 4.340 - 81 T CB 69.900 - 82 Q N 123.200 - 82 Q HN 8.610 - 82 Q CA 56.300 - 82 Q HA 4.370 - 82 Q CB 29.800 - 82 Q CG 34.000 - 83 Q N 122.100 - 83 Q HN 8.600 - 83 Q CA 56.300 - 83 Q HA 4.380 - 83 Q CB 29.800 - 83 Q CG 34.000 - 84 S N 117.600 - 84 S HN 8.570 - 84 S CA 58.200 - 84 S HA 4.550 - 84 S CB 64.100 - 85 T N 115.800 - 85 T HN 8.350 - 85 T CA 61.800 - 85 T HA 4.380 - 85 T CB 69.900 - 86 N N 121.400 - 86 N HN 8.550 - 86 N CA 53.700 - 86 N HA 4.830 - 86 N CB 39.200 - 87 T N 115.300 - 87 T HN 8.240 - 87 T CA 61.800 - 87 T HA 4.300 - 87 T CB 69.900 - 88 A N 126.900 - 88 A HN 8.370 - 88 A CA 52.700 - 88 A HA 4.380 - 88 A CB 19.400 - 89 V N 120.000 - 89 V HN 8.220 - 89 V CA 62.500 - 89 V HA 4.180 - 89 V CB 33.000 - 90 T N 119.300 - 90 T HN 8.370 - 90 T CA 61.800 - 90 T HA 4.360 - 90 T CB 69.900 - 91 L N 125.700 - 91 L HN 8.560 - 91 L CA 55.300 - 91 L HA 4.500 - 91 L CB 42.700 - 91 L CG 27.200 - 92 T N 114.200 - 92 T HN 8.220 - 92 T CA 61.800 - 92 T HA 4.400 - 92 T CB 69.900 - 93 G N 117.400 - 93 G HN 8.090 - 93 G CA 46.300 - 93 G HA2 3.810 - 93 G HA3 3.810 - -S2 -1 0.112357434721 V -2 0.138384543338 G -3 0.184354462509 S -4 0.239298385886 E -5 0.331377552404 V -6 0.422133610712 S -7 0.529655317989 D -8 0.44617868937 K -9 0.514813255987 R -10 0.576342447695 T -11 0.843103937834 C -12 0.82481146531 V -13 0.803085321344 S -14 0.751253148255 L -15 0.695245507435 T -16 0.716439951348 T -17 0.768229243438 Q -18 0.88501271677 R -19 0.885971485298 L -20 0.871431580191 P -21 0.847145203594 V -22 0.819216967943 S -23 0.790819625533 R -24 0.784339847956 I -25 0.819008483174 K -26 0.862324439977 T -27 0.89101135868 Y -28 0.84264419496 T -29 0.804944361737 I -30 0.713894447649 T -31 0.707882600686 E -32 0.69540097592 G -33 0.737356060042 S -34 0.730902569363 L -35 0.733728095436 R -36 0.755635926738 A -37 0.794063226098 V -38 0.848164224818 I -39 0.88209309034 F -40 0.905772705826 I -41 0.891870510831 T -42 0.854312163319 K -43 0.767709382097 R -44 0.727865521064 G -45 0.732403392761 L -46 0.813302905072 K -47 0.883430984835 V -48 0.91866572061 C -49 0.889209776054 A -50 0.832075237181 D -51 0.766865495463 P -52 0.776830432902 Q -53 0.816982033618 A -54 0.89775012813 T -55 0.913545655588 W -56 0.926996447598 V -57 0.919184567202 R -58 0.922205215694 D -59 0.919697843934 V -60 0.919211963765 V -61 0.895627614591 R -62 0.870072728207 S -63 0.838350400301 M -64 0.808410165669 D -65 0.729347835524 R -66 0.62134586347 K -68 0.359681081183 N -69 0.27946773619 T -70 0.193267210474 R -71 0.162795525177 N -72 0.129081293817 N -73 0.129081293817 M -74 0.149312782964 I -75 0.221433558312 Q -76 0.321529060741 T -77 0.398787722116 K -78 0.345295288134 P -79 0.291772777004 T -80 0.22115804799 G -81 0.180979137741 T -82 0.14098689431 Q -83 0.143750694904 Q -84 0.173095664264 S -85 0.215480873533 T -86 0.206499670854 N -87 0.219687987099 T -88 0.221730702301 A -89 0.267782120499 V -90 0.261579489376 T -91 0.186553775889 L -92 0.115475161693 T -93 0.0645082718735 G - -pH -6.00 diff --git a/train_model/shifts/5071.tab b/train_model/shifts/5071.tab deleted file mode 100644 index cc86ad7..0000000 --- a/train_model/shifts/5071.tab +++ /dev/null @@ -1,417 +0,0 @@ - -DATA SEQUENCE MMEDAKGKSE EELANCFRIF DKNADGFIDI EELGEILRAT GEHVIEEDIE -DATA SEQUENCE DLMKDSDKNN DGRIDFDEFL KMMEGVQ - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 E N 120.660 - 3 E HN 8.530 - 3 E CA 56.803 - 3 E HA 4.370 - 3 E CB 30.660 - 4 D N 121.890 - 4 D HN 8.430 - 4 D CA 54.636 - 4 D HA 4.573 - 4 D CB 41.541 - 5 A N 124.693 - 5 A HN 8.230 - 5 A CA 52.895 - 5 A HA 4.335 - 5 A CB 19.600 - 7 G N 109.394 - 7 G HN 8.220 - 7 G CA 44.835 - 7 G HA2 4.007 - 8 K N 121.310 - 8 K HN 8.877 - 8 K CA 56.109 - 8 K HA 4.451 - 8 K CB 34.105 - 9 S N 117.475 - 9 S HN 8.878 - 9 S CA 58.002 - 9 S HA 4.478 - 9 S CB 65.537 - 10 E N 122.013 - 10 E HN 8.997 - 10 E CA 60.843 - 10 E HA 3.954 - 10 E CB 29.611 - 12 E N 120.482 - 12 E HN 7.885 - 12 E CA 59.725 - 12 E HA 4.184 - 12 E CB 30.369 - 13 L N 120.273 - 13 L HN 8.760 - 13 L CA 58.694 - 13 L HA 4.334 - 13 L CB 41.471 - 14 A N 124.500 - 14 A HN 9.035 - 14 A CA 56.099 - 14 A HA 4.131 - 14 A CB 17.697 - 15 N N 117.943 - 15 N HN 7.649 - 15 N CA 56.195 - 15 N HA 4.561 - 15 N CB 38.481 - 16 C N 117.074 - 16 C HN 7.890 - 16 C CA 63.518 - 16 C HA 3.675 - 16 C CB 26.599 - 17 F N 120.025 - 17 F HN 8.640 - 17 F CA 62.625 - 17 F HA 3.130 - 17 F CB 39.823 - 18 R N 114.612 - 18 R HN 7.480 - 18 R CA 59.139 - 18 R HA 3.974 - 18 R CB 30.143 - 19 I N 117.136 - 19 I HN 7.056 - 19 I CA 62.062 - 19 I HA 3.756 - 19 I CB 36.838 - 20 F N 117.992 - 20 F HN 7.160 - 20 F CA 56.681 - 20 F HA 4.473 - 20 F CB 39.278 - 21 D N 116.616 - 21 D HN 7.738 - 21 D CA 52.308 - 21 D HA 4.380 - 21 D CB 38.595 - 22 K N 126.143 - 22 K HN 7.409 - 22 K CA 59.432 - 22 K HA 3.962 - 22 K CB 33.338 - 23 N N 113.122 - 23 N HN 7.960 - 23 N CA 51.948 - 23 N HA 4.700 - 23 N CB 37.282 - 24 A N 121.677 - 24 A HN 7.890 - 24 A CA 53.548 - 24 A HA 4.047 - 24 A CB 17.252 - 25 D N 118.362 - 25 D HN 8.513 - 25 D CA 53.525 - 25 D HA 4.677 - 25 D CB 41.196 - 26 G N 112.210 - 26 G HN 10.480 - 26 G CA 45.086 - 26 G HA2 4.004 - 26 G HA3 3.418 - 27 F N 115.645 - 27 F HN 8.048 - 27 F CA 56.018 - 27 F HA 5.526 - 27 F CB 44.223 - 28 I N 125.287 - 28 I HN 10.027 - 28 I CA 61.034 - 28 I HA 4.867 - 28 I CB 39.611 - 29 D N 128.777 - 29 D HN 9.032 - 29 D CA 52.518 - 29 D HA 4.971 - 29 D CB 42.271 - 30 I N 117.433 - 30 I HN 8.900 - 30 I CA 64.288 - 30 I HA 3.936 - 30 I CB 38.932 - 31 E N 126.162 - 31 E HN 8.030 - 31 E CA 59.752 - 31 E HA 4.133 - 31 E CB 29.297 - 32 E N 122.613 - 32 E HN 8.877 - 32 E CA 59.355 - 32 E HA 3.975 - 32 E CB 29.965 - 33 L N 119.128 - 33 L HN 8.790 - 33 L CA 58.101 - 33 L HA 3.900 - 33 L CB 42.729 - 34 G N 103.908 - 34 G HN 8.126 - 34 G CA 48.105 - 34 G HA2 4.061 - 34 G HA3 3.641 - 35 E N 120.793 - 35 E HN 7.960 - 35 E CA 59.834 - 35 E HA 3.990 - 35 E CB 29.918 - 36 I N 119.124 - 36 I HN 7.900 - 36 I CA 64.358 - 36 I HA 3.774 - 36 I CB 38.638 - 37 L N 116.540 - 37 L HN 7.850 - 37 L CA 57.723 - 37 L HA 4.008 - 37 L CB 42.106 - 38 R N 119.010 - 38 R HN 8.458 - 38 R CA 59.568 - 38 R HA 4.154 - 38 R CB 30.279 - 39 A N 122.073 - 39 A HN 7.700 - 39 A CA 54.054 - 39 A HA 4.351 - 39 A CB 18.790 - 40 T N 107.252 - 40 T HN 7.489 - 40 T CA 63.436 - 40 T HA 4.205 - 40 T CB 71.291 - 41 G N 108.588 - 41 G HN 7.860 - 41 G CA 45.710 - 41 G HA2 4.237 - 41 G HA3 3.846 - 42 E N 119.665 - 42 E HN 7.800 - 42 E CA 55.805 - 42 E HA 4.286 - 42 E CB 30.731 - 43 H CA 56.755 - 43 H HA 4.621 - 43 H CB 28.948 - 44 V N 124.772 - 44 V HN 7.808 - 44 V CA 61.246 - 44 V HA 4.316 - 44 V CB 34.630 - 46 E N 124.142 - 46 E HN 8.992 - 46 E CA 61.167 - 46 E HA 3.857 - 46 E CB 29.279 - 47 E N 117.663 - 47 E HN 9.397 - 47 E CA 60.583 - 47 E HA 4.042 - 47 E CB 29.602 - 48 D N 118.850 - 48 D HN 7.546 - 48 D CA 57.678 - 48 D HA 4.467 - 48 D CB 42.156 - 49 I N 121.178 - 49 I HN 7.185 - 49 I CA 65.274 - 49 I HA 3.373 - 49 I CB 38.306 - 50 E N 118.325 - 50 E HN 8.244 - 50 E CA 59.897 - 50 E HA 3.858 - 50 E CB 29.925 - 51 D N 118.142 - 51 D HN 7.962 - 51 D CA 58.330 - 51 D HA 4.352 - 51 D CB 43.394 - 52 L N 119.510 - 52 L HN 7.624 - 52 L CA 58.438 - 52 L HA 3.965 - 52 L CB 42.345 - 53 M N 120.296 - 53 M HN 8.400 - 53 M CA 58.325 - 53 M HA 4.345 - 53 M CB 31.158 - 54 K N 118.760 - 54 K HN 8.521 - 54 K CA 59.678 - 54 K HA 4.080 - 54 K CB 32.366 - 55 D N 115.148 - 55 D HN 8.123 - 55 D CA 57.492 - 55 D HA 4.368 - 55 D CB 43.741 - 56 S N 109.810 - 56 S HN 7.365 - 56 S CA 59.814 - 56 S HA 4.475 - 56 S CB 65.348 - 57 D N 121.473 - 57 D HN 8.244 - 57 D CA 53.638 - 57 D HA 4.559 - 57 D CB 40.266 - 58 K N 124.617 - 58 K HN 7.880 - 58 K CA 56.623 - 58 K HA 4.280 - 58 K CB 32.508 - 59 N N 114.448 - 59 N HN 8.106 - 59 N CA 52.013 - 59 N HA 4.874 - 59 N CB 37.456 - 60 N N 115.406 - 60 N HN 7.753 - 60 N CA 55.298 - 60 N HA 4.493 - 60 N CB 37.957 - 61 D N 118.070 - 61 D HN 8.533 - 61 D CA 53.213 - 61 D HA 4.729 - 61 D CB 41.139 - 62 G N 113.010 - 62 G HN 10.338 - 62 G CA 46.110 - 62 G HA2 4.036 - 62 G HA3 3.499 - 63 R N 116.028 - 63 R HN 7.770 - 63 R CA 54.311 - 63 R HA 4.880 - 63 R CB 34.647 - 64 I N 125.690 - 64 I HN 9.318 - 64 I CA 60.754 - 64 I HA 5.188 - 64 I CB 40.845 - 65 D N 128.385 - 65 D HN 9.263 - 65 D CA 52.696 - 65 D HA 5.334 - 65 D CB 42.302 - 66 F N 118.547 - 66 F HN 8.754 - 66 F CA 62.064 - 66 F HA 3.609 - 66 F CB 38.706 - 67 D N 118.568 - 67 D HN 7.816 - 67 D CA 58.297 - 67 D HA 4.129 - 67 D CB 41.224 - 68 E N 120.012 - 68 E HN 8.836 - 68 E CA 58.825 - 68 E HA 3.992 - 68 E CB 30.264 - 69 F N 125.738 - 69 F HN 9.253 - 69 F CA 61.306 - 69 F HA 4.161 - 69 F CB 40.339 - 70 L N 119.137 - 70 L HN 8.240 - 70 L CA 58.459 - 70 L HA 3.557 - 70 L CB 41.703 - 71 K N 116.527 - 71 K HN 7.142 - 71 K CA 58.715 - 71 K HA 4.042 - 71 K CB 32.276 - 72 M N 120.160 - 72 M HN 8.520 - 72 M CA 58.565 - 72 M HA 4.252 - 72 M CB 33.141 - 73 M N 113.002 - 73 M HN 7.280 - 73 M CA 53.787 - 73 M HA 4.492 - 73 M CB 31.985 - -S2 -3 0.477508503736 E -4 0.499899241472 D -5 0.402446535032 A -7 0.328923246475 G -8 0.484873365433 K -9 0.646233316429 S -10 0.84141241156 E -12 0.876918175058 E -13 0.862349121429 L -14 0.870306718487 A -15 0.893148850775 N -16 0.923172125123 C -17 0.928423313913 F -18 0.898016370863 R -19 0.852233815073 I -20 0.827437888846 F -21 0.817699215865 D -22 0.820913220034 K -23 0.776610212719 N -24 0.758127456285 A -25 0.767950848025 D -26 0.826293782288 G -27 0.873324301425 F -28 0.875219760378 I -29 0.865289506585 D -30 0.858590481633 I -31 0.867982567462 E -32 0.874092124694 E -33 0.874772977596 L -34 0.870340935734 G -35 0.874214200126 E -36 0.874894204165 I -37 0.8664349887 L -38 0.838342135264 R -39 0.790177627843 A -40 0.724009430828 T -41 0.660833509062 G -42 0.652891036855 E -43 0.706080144979 H -44 0.804686037473 V -46 0.910533795194 E -47 0.91944976909 E -48 0.921559235207 D -49 0.923495791019 I -50 0.922281667661 E -51 0.912924989527 D -52 0.887319809452 L -53 0.879773453204 M -54 0.878038704682 K -55 0.880423659254 D -56 0.788497490616 S -57 0.72305311888 D -58 0.695657116014 K -59 0.728017238042 N -60 0.765275944826 N -61 0.788891396465 D -62 0.832281209709 G -63 0.870479679299 R -64 0.899923239826 I -65 0.912978360282 D -66 0.92048110902 F -67 0.918709918086 D -68 0.908573906758 E -69 0.900152455534 F -70 0.88900349324 L -71 0.869619007917 K -72 0.849359454161 M -73 0.836878485702 M - -pH -6.80 diff --git a/train_model/shifts/5081.tab b/train_model/shifts/5081.tab deleted file mode 100644 index 483399b..0000000 --- a/train_model/shifts/5081.tab +++ /dev/null @@ -1,1234 +0,0 @@ -REMARK 1 A CA 51.815 27.880 15.273 -REMARK 1 A HA 4.308 27.880 15.273 -REMARK 1 A CB 19.395 27.880 15.273 -REMARK 1 A C 173.111 27.880 15.273 -REMARK 60 A N 127.473 24.963 15.273 -REMARK 60 A HN 8.360 24.963 15.273 -REMARK 60 A CA 53.755 24.963 15.273 -REMARK 60 A HA 4.199 24.963 15.273 -REMARK 60 A CB 18.138 24.963 15.273 -REMARK 60 A C 178.994 24.963 15.273 -REMARK 61 N N 110.782 24.483 15.273 -REMARK 61 N HN 7.430 24.483 15.273 -REMARK 61 N CA 51.175 24.483 15.273 -REMARK 61 N HA 4.827 24.483 15.273 -REMARK 61 N CB 39.333 24.483 15.273 -REMARK 61 N C 175.635 24.483 15.273 -REMARK 156 D N 117.629 27.433 15.273 -REMARK 156 D HN 7.480 27.433 15.273 -REMARK 156 D CA 56.656 27.433 15.273 -REMARK 156 D HA 4.398 27.433 15.273 -REMARK 156 D CB 39.988 27.433 15.273 -REMARK 156 D C 176.385 27.433 15.273 -REMARK 157 Y N 115.668 25.517 15.273 -REMARK 157 Y HN 7.719 25.517 15.273 -REMARK 157 Y CA 56.938 25.517 15.273 -REMARK 157 Y HA 4.634 25.517 15.273 -REMARK 157 Y CB 39.582 25.517 15.273 -REMARK 157 Y C 175.902 25.517 15.273 -REMARK 173 A N 125.253 36.307 15.273 -REMARK 173 A HN 7.467 36.307 15.273 -REMARK 173 A CA 53.209 36.307 15.273 -REMARK 173 A HA 4.439 36.307 15.273 -REMARK 173 A CB 18.843 36.307 15.273 -REMARK 173 A C 178.020 36.307 15.273 - -DATA SEQUENCE AFSVNYDSSF GGYSIHDYLG QWASTFGDVN HTNGNVTDAN SGGFYGGSLS -DATA SEQUENCE GSQYAISSTA NQVTAFVAGG NLTYTLFNEP AHTLYGQLDS LSFGDGLSGG -DATA SEQUENCE DTSPYSIQVP DVSFGGLNLS SLQAQGHDGV VHQVVYGLMS GDTGALETAL -DATA SEQUENCE NGILDDYGLS VNSTFDQVAA ATAVGVQH - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 F N 124.038 - 2 F HN 8.775 - 2 F CA 58.032 - 2 F HA 5.181 - 2 F CB 39.810 - 2 F C 174.212 - 3 S N 121.302 - 3 S HN 8.055 - 3 S CA 56.490 - 3 S HA 4.485 - 3 S CB 66.529 - 3 S C 171.694 - 4 V N 115.025 - 4 V HN 8.412 - 4 V CA 58.809 - 4 V HA 5.118 - 4 V CB 35.761 - 4 V C 173.070 - 5 N N 123.369 - 5 N HN 8.576 - 5 N CA 52.427 - 5 N HA 4.928 - 5 N CB 41.807 - 5 N C 173.085 - 6 Y N 118.924 - 6 Y HN 7.861 - 6 Y CA 54.828 - 6 Y HA 5.177 - 6 Y CB 38.886 - 6 Y C 173.906 - 7 D N 122.492 - 7 D HN 8.405 - 7 D CA 54.854 - 7 D HA 4.441 - 7 D CB 43.467 - 7 D C 178.057 - 8 S N 122.908 - 8 S HN 8.827 - 8 S CA 62.457 - 8 S HA 4.113 - 8 S CB 62.957 - 8 S C 176.467 - 9 S N 120.204 - 9 S HN 8.763 - 9 S CA 61.881 - 9 S HA 4.161 - 9 S CB 62.498 - 9 S C 176.047 - 10 F N 119.533 - 10 F HN 8.311 - 10 F CA 58.062 - 10 F HA 4.684 - 10 F CB 38.975 - 10 F C 176.835 - 11 G N 106.990 - 11 G HN 8.018 - 11 G CA 49.442 - 11 G HA2 4.298 - 11 G HA3 3.703 - 11 G C 173.853 - 12 G N 103.237 - 12 G HN 8.624 - 12 G CA 44.646 - 12 G HA2 4.561 - 12 G HA3 3.746 - 12 G C 175.576 - 13 Y N 123.604 - 13 Y HN 8.415 - 13 Y CA 57.349 - 13 Y HA 4.856 - 13 Y CB 38.540 - 13 Y C 176.494 - 14 S N 115.114 - 14 S HN 9.086 - 14 S CA 56.475 - 14 S HA 4.878 - 14 S CB 65.084 - 14 S C 175.545 - 15 I N 122.603 - 15 I HN 7.528 - 15 I CA 65.525 - 15 I HA 3.637 - 15 I CB 36.824 - 15 I C 178.360 - 16 H N 117.150 - 16 H HN 8.969 - 16 H CA 59.407 - 16 H HA 4.090 - 16 H CB 28.691 - 16 H C 176.606 - 17 D N 121.426 - 17 D HN 8.699 - 17 D CA 57.236 - 17 D HA 4.362 - 17 D CB 39.391 - 17 D C 180.150 - 18 Y N 121.266 - 18 Y HN 8.601 - 18 Y CA 63.366 - 18 Y HA 3.967 - 18 Y CB 39.198 - 18 Y C 176.342 - 19 L N 119.526 - 19 L HN 8.543 - 19 L CA 57.602 - 19 L HA 3.680 - 19 L CB 40.460 - 19 L C 178.630 - 20 G N 105.902 - 20 G HN 8.082 - 20 G CA 46.793 - 20 G HA2 3.862 - 20 G HA3 3.725 - 20 G C 176.655 - 21 Q N 125.253 - 21 Q HN 7.578 - 21 Q CA 58.873 - 21 Q HA 4.115 - 21 Q CB 28.339 - 21 Q C 178.550 - 22 W N 124.058 - 22 W HN 8.901 - 22 W CA 62.531 - 22 W HA 3.918 - 22 W CB 27.891 - 22 W C 177.915 - 23 A N 121.286 - 23 A HN 8.925 - 23 A CA 55.744 - 23 A HA 3.540 - 23 A CB 17.921 - 23 A C 181.000 - 24 S N 113.753 - 24 S HN 7.892 - 24 S CA 61.020 - 24 S HA 4.153 - 24 S CB 62.920 - 24 S C 175.637 - 25 T N 117.108 - 25 T HN 7.391 - 25 T CA 64.630 - 25 T HA 3.939 - 25 T CB 68.741 - 25 T C 174.426 - 26 F N 122.919 - 26 F HN 8.743 - 26 F CA 61.537 - 26 F HA 3.426 - 26 F CB 39.596 - 26 F C 177.517 - 27 G N 107.311 - 27 G HN 8.059 - 27 G CA 44.904 - 27 G HA2 3.635 - 27 G HA3 3.473 - 27 G C 168.884 - 28 D N 117.820 - 28 D HN 7.359 - 28 D CA 51.602 - 28 D HA 4.654 - 28 D CB 42.515 - 28 D C 178.211 - 29 V N 119.729 - 29 V HN 8.133 - 29 V CA 61.761 - 29 V HA 4.226 - 29 V CB 31.125 - 29 V C 177.318 - 30 N N 123.802 - 30 N HN 9.082 - 30 N CA 52.877 - 30 N HA 3.874 - 30 N CB 35.604 - 30 N C 173.204 - 31 H N 121.183 - 31 H HN 8.239 - 31 H CA 53.942 - 31 H HA 2.955 - 31 H CB 25.142 - 31 H C 172.096 - 32 T N 113.213 - 32 T HN 6.675 - 32 T CA 58.114 - 32 T HA 4.501 - 32 T CB 73.046 - 32 T C 173.346 - 33 N N 120.655 - 33 N HN 9.855 - 33 N CA 55.247 - 33 N HA 5.018 - 33 N CB 37.940 - 33 N C 177.068 - 34 G N 112.264 - 34 G HN 9.311 - 34 G CA 45.692 - 34 G HA2 4.340 - 34 G HA3 3.915 - 34 G C 174.675 - 35 N N 117.599 - 35 N HN 8.562 - 35 N CA 52.760 - 35 N HA 4.986 - 35 N CB 41.437 - 35 N C 174.662 - 36 V N 123.161 - 36 V HN 7.951 - 36 V CA 62.925 - 36 V HA 3.636 - 36 V CB 30.456 - 36 V C 176.033 - 37 T N 121.220 - 37 T HN 8.875 - 37 T CA 59.524 - 37 T HA 4.689 - 37 T CB 72.816 - 37 T C 174.597 - 38 D N 119.165 - 38 D HN 8.747 - 38 D CA 56.718 - 38 D HA 4.489 - 38 D CB 39.880 - 38 D C 177.608 - 39 A N 120.204 - 39 A HN 7.863 - 39 A CA 53.599 - 39 A HA 4.142 - 39 A CB 18.655 - 39 A C 177.888 - 40 N N 113.971 - 40 N HN 7.478 - 40 N CA 51.198 - 40 N HA 4.448 - 40 N CB 37.344 - 40 N C 174.690 - 41 S N 112.534 - 41 S HN 7.115 - 41 S CA 60.229 - 41 S HA 2.558 - 41 S CB 63.539 - 41 S C 174.851 - 42 G N 110.703 - 42 G HN 8.338 - 42 G CA 45.040 - 42 G HA2 4.025 - 42 G HA3 3.642 - 42 G C 172.826 - 43 G N 107.242 - 43 G HN 7.722 - 43 G CA 45.747 - 43 G HA2 4.731 - 43 G HA3 4.731 - 43 G C 170.129 - 44 F N 117.088 - 44 F HN 9.112 - 44 F CA 57.088 - 44 F HA 5.947 - 44 F CB 42.711 - 44 F C 177.362 - 45 Y N 121.525 - 45 Y HN 8.804 - 45 Y CA 57.430 - 45 Y HA 5.193 - 45 Y CB 41.549 - 45 Y C 175.242 - 46 G N 115.793 - 46 G HN 8.486 - 46 G CA 44.469 - 46 G HA2 4.518 - 46 G HA3 3.296 - 46 G C 173.723 - 47 G N 110.804 - 47 G HN 7.721 - 47 G CA 44.976 - 47 G HA2 4.243 - 47 G HA3 4.107 - 47 G C 171.947 - 48 S N 113.621 - 48 S HN 8.340 - 48 S CA 60.346 - 48 S HA 4.872 - 48 S CB 63.391 - 48 S C 176.289 - 49 L N 121.853 - 49 L HN 8.271 - 49 L CA 53.721 - 49 L HA 4.495 - 49 L CB 42.783 - 49 L C 172.318 - 50 S N 110.703 - 50 S HN 6.701 - 50 S CA 55.495 - 50 S HA 4.175 - 50 S CB 65.179 - 50 S C 171.577 - 51 G N 103.146 - 51 G HN 8.548 - 51 G CA 45.294 - 51 G HA2 4.985 - 51 G HA3 4.985 - 51 G C 172.593 - 52 S N 113.020 - 52 S HN 8.488 - 52 S CA 57.863 - 52 S HA 5.417 - 52 S CB 64.113 - 52 S C 176.683 - 53 Q N 117.921 - 53 Q HN 8.155 - 53 Q CA 54.435 - 53 Q HA 6.057 - 53 Q CB 37.936 - 53 Q C 175.076 - 54 Y N 121.901 - 54 Y HN 9.156 - 54 Y CA 57.100 - 54 Y HA 5.018 - 54 Y CB 42.685 - 54 Y C 172.198 - 55 A N 128.633 - 55 A HN 7.820 - 55 A CA 49.658 - 55 A HA 4.340 - 55 A CB 24.229 - 55 A C 174.166 - 56 I N 117.122 - 56 I HN 7.062 - 56 I CA 60.518 - 56 I HA 3.985 - 56 I CB 40.492 - 56 I C 170.565 - 57 S N 117.482 - 57 S HN 7.330 - 57 S CA 55.926 - 57 S HA 5.179 - 57 S CB 65.939 - 57 S C 172.552 - 58 S N 114.639 - 58 S HN 8.596 - 58 S CA 57.857 - 58 S HA 2.785 - 58 S CB 65.280 - 58 S C 170.349 - 59 T N 121.086 - 59 T HN 8.205 - 59 T CA 62.458 - 59 T HA 4.201 - 59 T CB 67.920 - 59 T C 174.959 - 62 Q N 111.797 - 62 Q HN 7.095 - 62 Q CA 58.474 - 62 Q HA 4.195 - 62 Q CB 26.845 - 62 Q C 175.259 - 63 V N 116.401 - 63 V HN 8.459 - 63 V CA 63.949 - 63 V HA 4.448 - 63 V CB 35.475 - 63 V C 176.162 - 64 T N 125.998 - 64 T HN 9.064 - 64 T CA 65.990 - 64 T HA 4.813 - 64 T CB 68.664 - 64 T C 173.775 - 65 A N 128.140 - 65 A HN 9.646 - 65 A CA 52.263 - 65 A HA 5.709 - 65 A CB 24.840 - 65 A C 177.073 - 66 F N 113.417 - 66 F HN 7.899 - 66 F CA 56.966 - 66 F HA 5.463 - 66 F CB 42.131 - 66 F C 172.135 - 67 V N 116.132 - 67 V HN 8.271 - 67 V CA 60.767 - 67 V HA 4.318 - 67 V CB 35.653 - 67 V C 175.880 - 68 A N 135.174 - 68 A HN 10.145 - 68 A CA 50.075 - 68 A HA 5.421 - 68 A CB 20.828 - 68 A C 175.284 - 69 G N 110.285 - 69 G HN 9.255 - 69 G CA 43.560 - 69 G HA2 5.607 - 69 G HA3 5.607 - 69 G C 173.735 - 70 G N 112.264 - 70 G HN 8.785 - 70 G HA2 4.882 - 70 G HA3 4.882 - 70 G C 172.041 - 71 N N 126.440 - 71 N HN 9.468 - 71 N CA 53.805 - 71 N HA 5.014 - 71 N CB 39.103 - 71 N C 174.202 - 72 L N 126.863 - 72 L HN 8.750 - 72 L CA 54.186 - 72 L HA 5.064 - 72 L CB 46.953 - 72 L C 175.419 - 73 T N 117.372 - 73 T HN 8.339 - 73 T CA 62.580 - 73 T HA 4.050 - 73 T CB 71.459 - 73 T C 169.870 - 74 Y N 126.917 - 74 Y HN 8.498 - 74 Y CA 53.491 - 74 Y HA 5.301 - 74 Y CB 41.916 - 74 Y C 175.695 - 75 T N 114.427 - 75 T HN 7.662 - 75 T CA 62.209 - 75 T HA 3.340 - 75 T CB 69.101 - 75 T C 174.990 - 76 L N 116.773 - 76 L HN 3.335 - 76 L CA 56.885 - 76 L CB 37.517 - 76 L C 171.589 - 77 F N 121.614 - 77 F HN 7.382 - 77 F CA 57.207 - 77 F HA 3.808 - 77 F CB 38.256 - 77 F C 176.079 - 78 N N 120.917 - 78 N HN 7.638 - 78 N CA 52.791 - 78 N HA 4.255 - 78 N CB 38.321 - 78 N C 172.789 - 79 E N 117.891 - 79 E HN 7.858 - 79 E CA 53.984 - 79 E HA 4.022 - 79 E CB 29.818 - 79 E C 175.632 - 80 P CA 61.597 - 80 P HA 4.399 - 80 P CB 31.874 - 80 P C 177.208 - 81 A N 132.357 - 81 A HN 8.160 - 81 A CA 52.757 - 81 A HA 3.227 - 81 A CB 18.285 - 81 A C 176.615 - 82 H N 118.168 - 82 H HN 7.505 - 82 H CA 54.642 - 82 H CB 22.606 - 82 H C 170.799 - 83 T N 113.670 - 83 T HN 7.063 - 83 T CA 61.963 - 83 T HA 4.601 - 83 T CB 70.550 - 83 T C 173.696 - 84 L N 132.700 - 84 L HN 10.108 - 84 L CA 53.425 - 84 L HA 5.341 - 84 L CB 44.550 - 84 L C 174.849 - 85 Y N 125.498 - 85 Y HN 9.478 - 85 Y CA 55.668 - 85 Y HA 4.881 - 85 Y CB 40.333 - 85 Y C 171.194 - 86 G N 106.291 - 86 G HN 7.731 - 86 G CA 43.720 - 86 G HA2 5.268 - 86 G HA3 5.268 - 86 G C 171.665 - 87 Q N 122.636 - 87 Q HN 8.697 - 87 Q CA 54.616 - 87 Q HA 5.113 - 87 Q CB 31.096 - 87 Q C 173.763 - 88 L N 127.929 - 88 L HN 9.336 - 88 L CA 53.673 - 88 L HA 4.787 - 88 L CB 45.665 - 88 L C 172.816 - 89 D N 125.521 - 89 D HN 9.446 - 89 D CA 55.077 - 89 D HA 5.247 - 89 D CB 44.909 - 89 D C 176.051 - 90 S N 112.072 - 90 S HN 8.702 - 90 S CA 56.332 - 90 S HA 5.658 - 90 S CB 67.051 - 90 S C 173.774 - 91 L N 122.235 - 91 L HN 8.733 - 91 L CA 53.932 - 91 L HA 5.254 - 91 L CB 49.364 - 91 L C 174.752 - 92 S N 117.625 - 92 S HN 8.485 - 92 S CA 57.149 - 92 S HA 5.118 - 92 S CB 65.277 - 92 S C 171.484 - 93 F N 121.426 - 93 F HN 8.932 - 93 F CA 57.299 - 93 F HA 5.041 - 93 F CB 43.925 - 93 F C 176.359 - 94 G N 108.895 - 94 G HN 8.245 - 94 G CA 46.265 - 94 G HA2 4.734 - 94 G HA3 4.734 - 94 G C 169.529 - 95 D N 120.573 - 95 D HN 7.993 - 95 D CA 53.235 - 95 D HA 5.295 - 95 D CB 42.122 - 95 D C 175.646 - 96 G N 112.769 - 96 G HN 8.836 - 96 G CA 45.903 - 96 G C 172.648 - 97 L N 126.855 - 97 L HN 8.670 - 97 L CA 54.501 - 97 L HA 4.727 - 97 L CB 43.775 - 97 L C 176.159 - 98 S N 122.347 - 98 S HN 8.871 - 98 S CA 58.820 - 98 S HA 4.809 - 98 S CB 65.821 - 98 S C 173.436 - 99 G N 108.667 - 99 G HN 8.365 - 99 G CA 44.691 - 99 G HA2 4.064 - 99 G HA3 3.584 - 99 G C 173.655 - 100 G N 109.039 - 100 G HN 7.033 - 100 G CA 44.200 - 100 G HA2 3.181 - 100 G HA3 3.181 - 100 G C 173.909 - 101 D N 118.179 - 101 D HN 8.353 - 101 D CA 55.412 - 101 D HA 4.845 - 101 D CB 40.671 - 101 D C 175.623 - 102 T N 110.148 - 102 T HN 8.302 - 102 T CA 61.521 - 102 T HA 4.469 - 102 T CB 69.331 - 102 T C 173.842 - 103 S N 118.412 - 103 S HN 7.697 - 103 S CA 55.916 - 103 S HA 4.788 - 103 S CB 63.660 - 103 S C 169.292 - 104 P CA 61.933 - 104 P HA 4.394 - 104 P CB 31.564 - 104 P C 176.964 - 105 Y N 121.562 - 105 Y HN 9.730 - 105 Y CA 59.275 - 105 Y HA 4.913 - 105 Y CB 39.937 - 105 Y C 177.768 - 106 S N 115.100 - 106 S HN 8.760 - 106 S CA 56.873 - 106 S HA 4.384 - 106 S CB 65.437 - 106 S C 171.999 - 107 I N 123.253 - 107 I HN 8.103 - 107 I CA 58.454 - 107 I HA 4.587 - 107 I CB 37.891 - 107 I C 176.478 - 108 Q N 128.991 - 108 Q HN 9.131 - 108 Q CA 59.330 - 108 Q HA 3.945 - 108 Q CB 29.055 - 108 Q C 177.222 - 109 V N 119.247 - 109 V HN 8.305 - 109 V CA 59.347 - 109 V HA 4.460 - 109 V CB 31.781 - 109 V C 172.773 - 110 P CA 63.105 - 110 P HA 4.213 - 110 P CB 31.864 - 110 P C 176.246 - 111 D N 124.616 - 111 D HN 8.967 - 111 D CA 55.794 - 111 D HA 4.893 - 111 D CB 41.129 - 111 D C 174.672 - 112 V N 113.757 - 112 V HN 6.853 - 112 V CA 59.950 - 112 V HA 4.484 - 112 V CB 37.953 - 112 V C 173.857 - 113 S N 118.304 - 113 S HN 8.902 - 113 S CA 56.875 - 113 S HA 5.336 - 113 S CB 65.763 - 113 S C 172.477 - 114 F N 121.920 - 114 F HN 9.351 - 114 F CA 55.870 - 114 F HA 5.405 - 114 F CB 42.946 - 114 F C 175.159 - 115 G N 111.500 - 115 G HN 8.916 - 115 G CA 43.301 - 115 G HA2 5.102 - 115 G HA3 4.908 - 115 G C 173.232 - 116 G N 108.192 - 116 G HN 7.914 - 116 G CA 47.186 - 116 G HA2 4.066 - 116 G HA3 3.868 - 116 G C 177.145 - 117 L N 117.946 - 117 L HN 9.139 - 117 L CA 57.535 - 117 L HA 3.954 - 117 L CB 41.786 - 117 L C 176.950 - 118 N N 113.023 - 118 N HN 8.804 - 118 N CA 53.556 - 118 N HA 4.329 - 118 N CB 38.027 - 118 N C 174.504 - 119 L N 117.464 - 119 L HN 7.638 - 119 L CA 53.494 - 119 L HA 4.819 - 119 L CB 43.063 - 119 L C 176.371 - 120 S N 117.178 - 120 S HN 8.644 - 120 S CA 56.959 - 120 S HA 5.724 - 120 S CB 65.939 - 120 S C 173.127 - 121 S N 116.106 - 121 S HN 9.157 - 121 S CA 57.287 - 121 S HA 5.033 - 121 S CB 66.072 - 121 S C 173.996 - 122 L N 121.094 - 122 L HN 8.570 - 122 L CA 53.194 - 122 L HA 4.678 - 122 L CB 43.669 - 122 L C 178.531 - 123 Q N 127.795 - 123 Q HN 8.669 - 123 Q CA 59.971 - 123 Q HA 2.696 - 123 Q CB 26.752 - 123 Q C 177.264 - 124 A N 114.860 - 124 A HN 7.922 - 124 A CA 53.805 - 124 A HA 3.813 - 124 A CB 18.509 - 124 A C 178.830 - 125 Q N 114.435 - 125 Q HN 7.250 - 125 Q CA 56.713 - 125 Q HA 4.182 - 125 Q CB 29.728 - 125 Q C 177.711 - 126 G N 106.190 - 126 G HN 8.032 - 126 G CA 46.127 - 126 G HA2 3.808 - 126 G HA3 3.808 - 126 G C 175.997 - 127 H N 122.124 - 127 H HN 9.267 - 127 H CA 53.903 - 127 H HA 4.010 - 127 H CB 27.576 - 127 H C 173.585 - 128 D N 115.728 - 128 D HN 7.735 - 128 D CA 54.915 - 128 D HA 4.893 - 128 D CB 41.244 - 128 D C 177.415 - 129 G N 108.105 - 129 G HN 7.744 - 129 G CA 45.530 - 129 G HA2 4.133 - 129 G HA3 4.133 - 129 G C 174.626 - 130 V N 124.055 - 130 V HN 8.697 - 130 V CA 65.661 - 130 V HA 4.105 - 130 V CB 31.924 - 130 V C 175.892 - 131 V N 121.239 - 131 V HN 7.504 - 131 V CA 67.871 - 131 V HA 3.321 - 131 V CB 31.569 - 131 V C 176.313 - 132 H N 119.739 - 132 H HN 7.858 - 132 H CA 62.133 - 132 H HA 4.310 - 132 H CB 31.374 - 132 H C 177.814 - 133 Q N 115.032 - 133 Q HN 8.556 - 133 Q CA 60.054 - 133 Q HA 4.174 - 133 Q CB 29.262 - 133 Q C 180.800 - 134 V N 118.397 - 134 V HN 8.934 - 134 V CA 66.983 - 134 V HA 3.557 - 134 V CB 31.621 - 134 V C 177.962 - 135 V N 119.229 - 135 V HN 8.289 - 135 V CA 67.671 - 135 V HA 3.504 - 135 V CB 31.663 - 135 V C 176.608 - 136 Y N 121.795 - 136 Y HN 9.611 - 136 Y CA 61.560 - 136 Y HA 4.672 - 136 Y CB 38.015 - 136 Y C 179.788 - 137 G N 106.291 - 137 G HN 7.897 - 137 G CA 48.016 - 137 G HA2 3.960 - 137 G HA3 3.960 - 137 G C 176.676 - 138 L N 123.248 - 138 L HN 7.635 - 138 L CA 59.075 - 138 L HA 3.772 - 138 L CB 41.143 - 138 L C 179.137 - 139 M N 115.538 - 139 M HN 8.086 - 139 M CA 60.177 - 139 M HA 4.006 - 139 M CB 34.209 - 139 M C 175.516 - 140 S N 111.042 - 140 S HN 7.422 - 140 S CA 56.322 - 140 S HA 4.980 - 140 S CB 63.402 - 140 S C 174.286 - 141 G N 112.185 - 141 G HN 8.353 - 141 G CA 47.028 - 141 G HA2 3.603 - 141 G HA3 3.603 - 141 G C 173.356 - 142 D N 120.747 - 142 D HN 8.822 - 142 D CA 52.361 - 142 D HA 4.970 - 142 D CB 42.261 - 142 D C 176.453 - 143 T N 115.114 - 143 T HN 8.537 - 143 T CA 61.921 - 143 T HA 4.230 - 143 T CB 67.770 - 143 T C 175.227 - 144 G N 113.182 - 144 G HN 8.848 - 144 G CA 48.421 - 144 G HA2 4.072 - 144 G HA3 3.717 - 144 G C 176.269 - 145 A N 125.634 - 145 A HN 8.998 - 145 A CA 55.172 - 145 A HA 4.245 - 145 A CB 17.338 - 145 A C 180.000 - 146 L N 120.001 - 146 L HN 8.050 - 146 L CA 57.581 - 146 L HA 4.013 - 146 L CB 40.328 - 146 L C 177.493 - 147 E N 119.537 - 147 E HN 8.956 - 147 E CA 61.879 - 147 E HA 3.640 - 147 E CB 29.211 - 147 E C 177.909 - 148 T N 117.501 - 148 T HN 8.508 - 148 T CA 67.000 - 148 T HA 3.992 - 148 T CB 68.664 - 148 T C 177.035 - 149 A N 125.281 - 149 A HN 7.871 - 149 A CA 54.959 - 149 A HA 4.197 - 149 A CB 17.306 - 149 A C 181.350 - 150 L N 118.624 - 150 L HN 9.063 - 150 L CA 57.398 - 150 L HA 3.803 - 150 L CB 41.883 - 150 L C 178.891 - 151 N N 120.260 - 151 N HN 8.746 - 151 N CA 55.637 - 151 N HA 4.571 - 151 N CB 36.994 - 151 N C 178.830 - 152 G N 107.361 - 152 G HN 7.624 - 152 G CA 46.903 - 152 G HA2 4.183 - 152 G HA3 3.971 - 152 G C 175.484 - 153 I N 122.470 - 153 I HN 7.222 - 153 I CA 64.171 - 153 I HA 3.829 - 153 I CB 39.706 - 153 I C 178.500 - 154 L N 117.023 - 154 L HN 8.685 - 154 L CA 56.788 - 154 L HA 4.021 - 154 L CB 41.213 - 154 L C 179.034 - 155 D N 122.001 - 155 D HN 7.947 - 155 D CA 57.553 - 155 D HA 4.584 - 155 D CB 41.124 - 155 D C 179.119 - 158 G N 108.678 - 158 G HN 8.025 - 158 G CA 45.904 - 158 G HA2 4.072 - 158 G HA3 4.072 - 158 G C 174.331 - 159 L N 118.805 - 159 L HN 7.348 - 159 L CA 52.709 - 159 L HA 4.789 - 159 L CB 45.448 - 159 L C 174.476 - 160 S N 113.717 - 160 S HN 8.514 - 160 S CA 58.728 - 160 S HA 4.679 - 160 S CB 67.334 - 160 S C 175.397 - 161 V N 111.246 - 161 V HN 9.325 - 161 V CA 64.146 - 161 V HA 4.078 - 161 V CB 31.035 - 161 V C 175.358 - 162 N N 118.372 - 162 N HN 8.434 - 162 N CA 54.232 - 162 N HA 4.862 - 162 N CB 38.688 - 162 N C 175.343 - 163 S N 120.408 - 163 S HN 8.022 - 163 S CA 59.164 - 163 S HA 4.636 - 163 S CB 63.127 - 163 S C 172.163 - 164 T N 112.060 - 164 T HN 8.439 - 164 T CA 60.021 - 164 T HA 5.033 - 164 T CB 70.885 - 164 T C 176.579 - 165 F N 118.960 - 165 F HN 7.916 - 165 F CA 64.794 - 165 F HA 3.532 - 165 F CB 36.260 - 165 F C 177.581 - 166 D N 117.266 - 166 D HN 8.996 - 166 D CA 57.368 - 166 D HA 4.768 - 166 D CB 39.637 - 166 D C 180.280 - 167 Q N 121.426 - 167 Q HN 8.025 - 167 Q CA 59.131 - 167 Q HA 4.105 - 167 Q CB 28.544 - 167 Q C 179.702 - 168 V N 121.675 - 168 V HN 8.636 - 168 V CA 65.988 - 168 V HA 3.600 - 168 V CB 31.502 - 168 V C 179.062 - 169 A N 125.603 - 169 A HN 9.304 - 169 A CA 55.365 - 169 A HA 4.065 - 169 A CB 19.441 - 169 A C 180.000 - 170 A N 118.782 - 170 A HN 7.697 - 170 A CA 54.694 - 170 A HA 4.227 - 170 A CB 17.999 - 170 A C 179.950 - 171 A N 118.469 - 171 A HN 7.585 - 171 A CA 53.997 - 171 A HA 4.432 - 171 A CB 20.181 - 171 A C 179.106 - 172 T N 105.477 - 172 T HN 7.734 - 172 T CA 62.026 - 172 T HA 4.320 - 172 T CB 70.236 - 172 T C 175.255 - 174 V N 118.595 - 174 V HN 7.897 - 174 V CA 62.774 - 174 V HA 4.210 - 174 V CB 32.670 - 174 V C 176.997 - 175 G N 111.935 - 175 G HN 8.367 - 175 G CA 45.185 - 175 G HA2 4.081 - 175 G HA3 4.081 - 175 G C 174.056 - 176 V N 119.526 - 176 V HN 8.004 - 176 V CA 62.286 - 176 V HA 4.158 - 176 V CB 32.732 - 176 V C 176.292 - 177 Q N 124.396 - 177 Q HN 8.490 - 177 Q CA 55.744 - 177 Q HA 4.372 - 177 Q CB 29.536 - 177 Q C 175.693 - -S2 -2 0.868821977085 F -3 0.87671797726 S -4 0.8997943384 V -5 0.889764055913 N -6 0.892294819062 Y -7 0.886029184586 D -8 0.877321023762 S -9 0.850277682041 S -10 0.82012465838 F -11 0.809877249953 G -12 0.807934414419 G -13 0.827060541666 Y -14 0.856566059086 S -15 0.893588675894 I -16 0.916387407064 H -17 0.916687103135 D -18 0.893191101042 Y -19 0.872752509767 L -20 0.866530734342 G -21 0.887363765887 Q -22 0.903537038162 W -23 0.900366570045 A -24 0.883325847925 S -25 0.877634459537 T -26 0.881301262194 F -27 0.870382074131 G -28 0.847932240949 D -29 0.848519683043 V -30 0.872846809994 N -31 0.903124204257 H -32 0.882436156615 T -33 0.82567756281 N -34 0.762134649462 G -35 0.74412344381 N -36 0.773863341151 V -37 0.819980586614 T -38 0.845723616749 D -39 0.853894973867 A -40 0.861198876204 N -41 0.872565561306 S -42 0.870765542015 G -43 0.882396123098 G -44 0.88286640553 F -45 0.868366492141 Y -46 0.844348250616 G -47 0.833926827246 G -48 0.853754047776 S -49 0.882840137216 L -50 0.903501900301 S -51 0.908605329743 G -52 0.909009902446 S -53 0.912907710144 Q -54 0.909509547101 Y -55 0.907256613768 A -56 0.910396067674 I -57 0.913859383723 S -58 0.906692398387 S -59 0.861444244411 T -62 0.851809947093 Q -63 0.86746618691 V -64 0.895831629999 T -65 0.902463265598 A -66 0.910411934966 F -67 0.913092180644 V -68 0.925638315851 A -69 0.92369723196 G -70 0.911178383339 G -71 0.891919037736 N -72 0.889393396316 L -73 0.88734402177 T -74 0.904241017058 Y -75 0.907191914924 T -76 0.916011789784 L -77 0.875338741921 F -78 0.830492497698 N -79 0.802749105115 E -80 0.820029775257 P -81 0.849155155483 A -82 0.876708641745 H -83 0.889404265822 T -84 0.914477677187 L -85 0.92564773352 Y -86 0.932931981719 G -87 0.922584711184 Q -88 0.917303014421 L -89 0.912747454436 D -90 0.91447705606 S -91 0.903365458411 L -92 0.893078139008 S -93 0.872374828543 F -94 0.865553879883 G -95 0.839132129233 D -96 0.829356921598 G -97 0.805778383125 L -98 0.809869766021 S -99 0.802321657945 G -100 0.801285863893 G -101 0.763696710358 D -102 0.734815765634 T -103 0.738276951062 S -104 0.770060106511 P -105 0.815363538108 Y -106 0.836939784357 S -107 0.850599541479 I -108 0.838231422318 Q -109 0.803080009114 V -110 0.805206608585 P -111 0.832382961411 D -112 0.884562937261 V -113 0.902818964064 S -114 0.900546379135 F -115 0.889204731839 G -116 0.858098075547 G -117 0.842750663251 L -118 0.842529920546 N -119 0.86515279548 L -120 0.877047754768 S -121 0.88701211973 S -122 0.895802271954 L -123 0.905072905953 Q -124 0.870276996774 A -125 0.837702231824 Q -126 0.819221219528 G -127 0.823189064374 H -128 0.819571154807 D -129 0.818176726416 G -130 0.847621919937 V -131 0.892687415325 V -132 0.927740954218 H -133 0.929522228479 Q -134 0.922677405218 V -135 0.909782951373 V -136 0.89926132569 Y -137 0.890916462545 G -138 0.891518624696 L -139 0.887197788356 M -140 0.863051906662 S -141 0.800733585347 G -142 0.769536051669 D -143 0.769154264066 T -144 0.810771173338 G -145 0.845738661216 A -146 0.87424320328 L -147 0.89866075337 E -148 0.904913316494 T -149 0.89328561644 A -150 0.865900063435 L -151 0.848691390149 N -152 0.840018955533 G -153 0.859614031761 I -154 0.87630364572 L -155 0.893118106408 D -158 0.820596094742 G -159 0.826801735379 L -160 0.787864837901 S -161 0.780403193381 V -162 0.771519240169 N -163 0.827577982424 S -164 0.880360159268 T -165 0.924365009142 F -166 0.925669962645 D -167 0.913749642807 Q -168 0.899226136147 V -169 0.876789085873 A -170 0.834090294179 A -171 0.751273347979 A -172 0.624606316658 T -174 0.353980479685 V -175 0.254516733498 G -176 0.195695322862 V -177 0.17234459045 Q - -pH -5.60 diff --git a/train_model/shifts/5107.tab b/train_model/shifts/5107.tab deleted file mode 100644 index 3c743b4..0000000 --- a/train_model/shifts/5107.tab +++ /dev/null @@ -1,644 +0,0 @@ -REMARK 76 K HN 8.471 51.990 31.359 -REMARK 76 K HA 4.412 51.990 31.359 -REMARK 76 K C 175.594 51.990 31.359 -REMARK 76 K CA 57.364 51.990 31.359 -REMARK 76 K CB 31.597 51.990 31.359 -REMARK 76 K N 122.301 51.990 31.359 -REMARK 77 S HN 8.507 51.570 31.359 -REMARK 77 S HA 4.392 51.570 31.359 -REMARK 77 S C 177.548 51.570 31.359 -REMARK 77 S CA 59.473 51.570 31.359 -REMARK 77 S CB 64.042 51.570 31.359 -REMARK 77 S N 115.362 51.570 31.359 -REMARK 97 F HN 7.982 50.757 31.359 -REMARK 97 F HA 4.772 50.757 31.359 -REMARK 97 F C 175.203 50.757 31.359 -REMARK 97 F CA 56.431 50.757 31.359 -REMARK 97 F CB 42.259 50.757 31.359 -REMARK 97 F N 117.824 50.757 31.359 - -DATA SEQUENCE MRLSGYTEDE KLNIAKRHLL PKQIERNALK KGELTVDDSA IIGIIRYYTR -DATA SEQUENCE EAGVRGLERE ISKLCRKAVK QLLLDKSLKH IEINGDNLHD YLGVQRFDYG -DATA SEQUENCE R - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M HA 4.117 - 1 M CA 54.860 - 1 M CB 32.850 - 1 M CG 30.428 - 2 R HN 8.713 - 2 R HA 4.390 - 2 R CA 56.009 - 2 R CB 30.904 - 2 R CG 27.056 - 2 R N 125.410 - 3 L HN 8.596 - 3 L HA 4.313 - 3 L CA 55.849 - 3 L CB 42.209 - 3 L CG 26.908 - 3 L N 125.902 - 4 S HN 8.078 - 4 S HA 4.376 - 4 S CA 59.368 - 4 S CB 63.804 - 4 S N 115.106 - 5 G HN 8.005 - 5 G HA2 4.109 - 5 G HA3 3.766 - 5 G CA 44.645 - 5 G N 110.283 - 6 Y HN 8.013 - 6 Y HA 4.984 - 6 Y CA 57.199 - 6 Y CB 41.655 - 6 Y N 120.069 - 7 T HN 9.361 - 7 T HA 4.487 - 7 T CA 60.795 - 7 T CB 70.996 - 7 T N 114.705 - 8 E HN 9.040 - 8 E HA 3.812 - 8 E CA 61.362 - 8 E CB 29.957 - 8 E CG 38.006 - 8 E N 122.313 - 9 D HN 8.343 - 9 D HA 4.335 - 9 D CA 57.361 - 9 D CB 40.931 - 9 D N 116.815 - 10 E HN 7.800 - 10 E HA 4.024 - 10 E CA 59.086 - 10 E CB 29.724 - 10 E CG 37.434 - 10 E N 120.887 - 11 K HN 8.465 - 11 K HA 3.480 - 11 K CA 60.894 - 11 K CB 34.386 - 11 K N 119.847 - 12 L HN 8.410 - 12 L HA 3.854 - 12 L CA 58.544 - 12 L CB 41.567 - 12 L CG 27.017 - 12 L N 121.004 - 13 N HN 7.651 - 13 N HA 4.407 - 13 N CA 57.047 - 13 N CB 38.914 - 13 N N 117.168 - 14 I HN 8.362 - 14 I HA 3.697 - 14 I CA 65.706 - 14 I CB 38.589 - 14 I N 121.880 - 15 A HN 9.006 - 15 A HA 3.930 - 15 A CA 55.822 - 15 A CB 19.032 - 15 A N 124.265 - 16 K HN 8.440 - 16 K HA 3.914 - 16 K CA 60.133 - 16 K CB 32.677 - 16 K N 115.973 - 17 R HN 8.388 - 17 R HA 4.201 - 17 R CA 57.368 - 17 R CB 30.976 - 17 R CG 27.619 - 17 R N 114.086 - 18 H HN 7.936 - 18 H HA 5.065 - 18 H CA 56.779 - 18 H CB 32.189 - 18 H N 113.698 - 19 L HN 8.132 - 19 L HA 4.115 - 19 L CA 58.590 - 19 L CB 42.650 - 19 L CG 30.295 - 19 L N 117.434 - 20 L HN 9.451 - 20 L HA 4.194 - 20 L CA 59.743 - 20 L CB 39.402 - 20 L CG 27.750 - 20 L N 118.655 - 21 P HA 4.156 - 21 P CA 66.547 - 21 P CB 30.663 - 21 P CG 28.513 - 22 K HN 7.169 - 22 K HA 4.181 - 22 K CA 58.933 - 22 K CB 31.420 - 22 K N 116.376 - 23 Q HN 8.075 - 23 Q HA 4.067 - 23 Q CA 58.016 - 23 Q CB 28.224 - 23 Q CG 32.947 - 23 Q N 118.951 - 24 I HN 8.845 - 24 I HA 3.687 - 24 I CA 66.133 - 24 I CB 37.573 - 24 I N 125.602 - 25 E HN 7.531 - 25 E HA 4.202 - 25 E CA 59.584 - 25 E CB 29.879 - 25 E CG 35.893 - 25 E N 119.474 - 26 R HN 8.478 - 26 R HA 4.110 - 26 R CA 58.571 - 26 R CB 30.387 - 26 R CG 27.141 - 26 R N 119.845 - 27 N HN 7.424 - 27 N HA 4.610 - 27 N CA 54.590 - 27 N CB 39.913 - 27 N N 115.085 - 28 A HN 7.906 - 28 A HA 4.074 - 28 A CA 53.462 - 28 A CB 16.463 - 28 A N 119.692 - 29 L HN 7.542 - 29 L HA 4.340 - 29 L CA 55.227 - 29 L CB 43.572 - 29 L CG 27.257 - 29 L N 120.040 - 30 K HN 8.899 - 30 K HA 4.354 - 30 K CA 54.891 - 30 K CB 33.473 - 30 K CG 25.159 - 30 K N 122.926 - 31 K HN 8.624 - 31 K HA 4.016 - 31 K CA 58.605 - 31 K CB 31.776 - 31 K N 123.822 - 32 G HN 8.839 - 32 G HA2 4.190 - 32 G HA3 3.750 - 32 G CA 45.161 - 32 G N 113.022 - 33 E HN 8.129 - 33 E HA 4.400 - 33 E CA 59.748 - 33 E CB 30.413 - 33 E CG 38.246 - 33 E N 121.617 - 34 L HN 8.288 - 34 L HA 5.126 - 34 L CA 53.483 - 34 L CB 45.278 - 34 L CG 27.567 - 34 L N 119.216 - 35 T HN 8.713 - 35 T HA 4.447 - 35 T CA 61.500 - 35 T CB 71.187 - 35 T N 124.119 - 36 V HN 8.871 - 36 V HA 4.363 - 36 V CA 60.868 - 36 V CB 32.105 - 36 V N 128.284 - 37 D HN 8.766 - 37 D HA 4.633 - 37 D CA 54.298 - 37 D CB 42.302 - 37 D N 127.156 - 38 D HN 9.063 - 38 D HA 4.143 - 38 D CA 58.318 - 38 D CB 39.270 - 38 D N 125.082 - 39 S HN 8.603 - 39 S HA 4.112 - 39 S CA 61.214 - 39 S CB 62.582 - 39 S N 113.537 - 40 A HN 7.808 - 40 A HA 4.066 - 40 A CA 54.261 - 40 A CB 18.550 - 40 A N 126.175 - 41 I HN 7.241 - 41 I HA 3.394 - 41 I CA 65.348 - 41 I CB 36.535 - 41 I N 118.188 - 42 I HN 8.553 - 42 I HA 3.634 - 42 I CA 63.819 - 42 I CB 36.590 - 42 I N 119.721 - 43 G HN 7.664 - 43 G HA2 3.995 - 43 G HA3 3.909 - 43 G CA 47.167 - 43 G N 107.657 - 44 I HN 8.284 - 44 I HA 3.942 - 44 I CA 66.259 - 44 I CB 38.083 - 44 I N 122.995 - 45 I HN 8.148 - 45 I HA 3.424 - 45 I CA 65.370 - 45 I CB 38.583 - 45 I N 120.242 - 46 R HN 8.342 - 46 R HA 3.849 - 46 R CA 59.772 - 46 R CB 31.151 - 46 R CG 27.745 - 46 R N 114.460 - 47 Y HN 8.321 - 47 Y HA 5.313 - 47 Y CA 57.516 - 47 Y CB 39.580 - 47 Y N 112.152 - 48 Y HN 8.304 - 48 Y HA 4.858 - 48 Y CA 59.051 - 48 Y CB 39.872 - 48 Y N 115.940 - 49 T HN 7.476 - 49 T HA 4.808 - 49 T CB 73.940 - 49 T N 109.563 - 50 R HN 8.399 - 50 R HA 4.195 - 50 R CA 56.156 - 50 R CB 29.793 - 50 R CG 26.282 - 50 R N 122.178 - 51 E HN 8.671 - 51 E HA 4.855 - 51 E CA 54.486 - 51 E CB 30.777 - 51 E CG 32.893 - 51 E N 121.933 - 52 A HN 8.879 - 52 A HA 4.603 - 52 A CA 53.462 - 52 A CB 19.618 - 52 A N 126.427 - 53 G HN 7.484 - 53 G HA2 4.564 - 53 G HA3 3.888 - 53 G CA 44.237 - 53 G N 106.117 - 54 V HN 8.501 - 54 V HA 4.933 - 54 V CA 60.042 - 54 V CB 32.332 - 54 V N 107.735 - 55 R HN 7.966 - 55 R N 125.631 - 56 G HA2 3.784 - 56 G HA3 3.639 - 56 G CA 46.449 - 57 L HN 8.878 - 57 L HA 3.765 - 57 L CA 58.494 - 57 L CB 40.947 - 57 L CG 26.694 - 57 L N 127.069 - 58 E HN 8.518 - 58 E HA 3.640 - 58 E CA 60.662 - 58 E CB 28.935 - 58 E CG 36.611 - 58 E N 118.838 - 59 R HN 7.983 - 59 R HA 4.059 - 59 R CA 59.781 - 59 R CB 29.793 - 59 R CG 27.576 - 59 R N 121.168 - 60 E HN 8.517 - 60 E HA 4.235 - 60 E CA 58.478 - 60 E CB 29.581 - 60 E CG 34.965 - 60 E N 119.785 - 61 I HN 8.292 - 61 I HA 3.493 - 61 I CA 65.954 - 61 I CB 37.502 - 61 I N 120.129 - 62 S HN 8.679 - 62 S HA 4.466 - 62 S CA 61.475 - 62 S CB 62.539 - 62 S N 117.159 - 63 K HN 7.684 - 63 K HA 3.916 - 63 K CA 60.201 - 63 K CB 32.558 - 63 K CG 25.639 - 63 K N 121.761 - 64 L HN 8.106 - 64 L HA 3.833 - 64 L CA 58.596 - 64 L CB 41.744 - 64 L N 119.461 - 65 C HN 7.918 - 65 C HA 3.806 - 65 C CA 64.408 - 65 C CB 27.632 - 65 C N 116.184 - 66 R HN 8.186 - 66 R HA 3.942 - 66 R CA 59.542 - 66 R CB 30.084 - 66 R CG 27.660 - 66 R N 119.217 - 67 K HN 8.094 - 67 K HA 4.138 - 67 K CA 59.196 - 67 K CB 32.417 - 67 K N 119.877 - 68 A HN 8.377 - 68 A HA 4.219 - 68 A CA 55.551 - 68 A CB 18.765 - 68 A N 123.260 - 69 V HN 8.034 - 69 V HA 3.644 - 69 V CA 66.626 - 69 V CB 31.927 - 69 V N 116.990 - 70 K HN 7.279 - 70 K HA 4.021 - 70 K CA 59.237 - 70 K CB 32.136 - 70 K N 119.175 - 71 Q HN 8.047 - 71 Q HA 3.984 - 71 Q CA 59.258 - 71 Q CB 28.547 - 71 Q CG 34.005 - 71 Q N 119.345 - 72 L HN 7.996 - 72 L HA 4.067 - 72 L CA 57.619 - 72 L CB 41.728 - 72 L CG 26.739 - 72 L N 119.292 - 73 L HN 7.775 - 73 L HA 4.111 - 73 L CA 56.898 - 73 L CB 42.354 - 73 L CG 27.086 - 73 L N 118.293 - 74 L HN 7.640 - 74 L HA 4.212 - 74 L CA 56.324 - 74 L CB 42.878 - 74 L CG 27.012 - 74 L N 118.534 - 75 D HN 7.595 - 75 D HA 4.865 - 75 D CA 52.471 - 75 D CB 40.836 - 75 D N 118.960 - 78 L HN 7.542 - 78 L HA 4.253 - 78 L CA 55.659 - 78 L CB 43.082 - 78 L CG 26.696 - 78 L N 126.060 - 79 K HN 8.661 - 79 K HA 4.333 - 79 K CA 56.440 - 79 K CB 33.245 - 79 K N 119.216 - 80 H HN 7.771 - 80 H HA 5.256 - 80 H CA 54.488 - 80 H CB 30.885 - 80 H N 116.750 - 81 I HN 8.597 - 81 I HA 4.141 - 81 I CA 60.128 - 81 I CB 40.895 - 81 I N 125.877 - 82 E HN 8.372 - 82 E HA 5.108 - 82 E CA 54.277 - 82 E CB 31.354 - 82 E CG 35.388 - 82 E N 127.835 - 83 I HN 8.693 - 83 I HA 4.648 - 83 I CA 59.742 - 83 I CB 38.989 - 83 I N 126.992 - 84 N HN 9.619 - 84 N HA 4.815 - 84 N CA 51.702 - 84 N CB 40.804 - 84 N N 126.157 - 85 G HN 8.490 - 85 G HA2 3.732 - 85 G HA3 3.953 - 85 G CA 47.673 - 85 G N 104.427 - 86 D HN 8.224 - 86 D HA 4.734 - 86 D CA 56.455 - 86 D CB 41.101 - 86 D N 120.280 - 87 N HN 8.016 - 87 N HA 4.809 - 87 N CA 52.177 - 87 N CB 38.319 - 87 N N 115.981 - 88 L HN 7.547 - 88 L HA 3.980 - 88 L CA 58.828 - 88 L CB 42.751 - 88 L CG 26.133 - 88 L N 122.839 - 89 H HN 8.907 - 89 H HA 4.596 - 89 H CA 57.583 - 89 H CB 27.260 - 89 H N 114.922 - 90 D HN 7.683 - 90 D HA 4.178 - 90 D CA 56.705 - 90 D CB 39.386 - 90 D N 122.877 - 91 Y HN 7.581 - 91 Y HA 4.143 - 91 Y CA 60.303 - 91 Y CB 41.115 - 91 Y N 116.510 - 92 L HN 7.833 - 92 L HA 4.444 - 92 L CA 54.141 - 92 L CB 43.264 - 92 L CG 26.512 - 92 L N 115.093 - 93 G HN 7.783 - 93 G HA2 4.399 - 93 G HA3 3.906 - 93 G CA 44.064 - 93 G N 109.192 - 94 V HN 8.375 - 94 V HA 3.913 - 94 V CA 62.898 - 94 V CB 32.072 - 94 V N 120.811 - 95 Q HN 8.442 - 95 Q HA 3.144 - 95 Q CA 57.258 - 95 Q CB 28.417 - 95 Q CG 33.383 - 95 Q N 123.557 - 96 R HN 6.784 - 96 R HA 4.019 - 96 R CA 56.763 - 96 R CB 32.662 - 96 R CG 27.567 - 96 R N 121.791 - 98 D HN 8.541 - 98 D HA 4.852 - 98 D CA 53.365 - 98 D CB 41.711 - 98 D N 120.473 - 99 Y HN 8.240 - 99 Y HA 4.511 - 99 Y CA 58.550 - 99 Y CB 40.169 - 99 Y N 122.675 - 100 G HN 8.240 - 100 G HA2 3.832 - 100 G HA3 3.652 - 100 G CA 45.261 - 100 G N 114.204 - 101 R HN 7.645 - 101 R CA 57.182 - 101 R CB 31.477 - 101 R N 125.888 - -S2 -1 0.31847550199 M -2 0.355392228837 R -3 0.431791758377 L -4 0.544850058556 S -5 0.644125864868 G -6 0.745796594922 Y -7 0.821379851009 T -8 0.889683544088 E -9 0.908112890671 D -10 0.910001615105 E -11 0.910019476989 K -12 0.903780563129 L -13 0.90110523896 N -14 0.896971654038 I -15 0.886827889428 A -16 0.873399698321 K -17 0.857921292957 R -18 0.872257482691 H -19 0.891727305671 L -20 0.9123971042 L -21 0.893822219279 P -22 0.883237411957 K -23 0.877453282153 Q -24 0.888498461968 I -25 0.874139601388 E -26 0.841002015572 R -27 0.785955933956 N -28 0.734083770045 A -29 0.705713285188 L -30 0.710717516888 K -31 0.747329621166 K -32 0.792993327983 G -33 0.83273824067 E -34 0.854405623344 L -35 0.845676467259 T -36 0.855841024911 V -37 0.866334840699 D -38 0.891310774106 D -39 0.884369094496 S -40 0.881970894193 A -41 0.880206643195 I -42 0.879483539558 I -43 0.879004507944 G -44 0.890558273642 I -45 0.906303078919 I -46 0.907610754821 R -47 0.889951516423 Y -48 0.842822940848 Y -49 0.809589561476 T -50 0.756423983665 R -51 0.749939977387 E -52 0.766606294846 A -53 0.821966016515 G -54 0.859357526095 V -55 0.86302714279 R -56 0.871371116122 G -57 0.886406348874 L -58 0.896656738864 E -59 0.892857484306 R -60 0.879591149046 E -61 0.884047267897 I -62 0.88495713565 S -63 0.901778020048 K -64 0.909778771613 L -65 0.918588792342 C -66 0.89678968359 R -67 0.878382725723 K -68 0.869141884227 A -69 0.879851438116 V -70 0.882491631432 K -71 0.869975036193 Q -72 0.833883042031 L -73 0.783134421174 L -74 0.718676702676 L -75 0.664046590136 D -78 0.572235933992 L -79 0.632000029664 K -80 0.757122294527 H -81 0.815628062908 I -82 0.855845762511 E -83 0.84776644864 I -84 0.837757316586 N -85 0.823808795087 G -86 0.826966548601 D -87 0.824500163563 N -88 0.844259863392 L -89 0.859945478778 H -90 0.883584167883 D -91 0.866599263298 Y -92 0.81907448192 L -93 0.787153251051 G -94 0.778623276726 V -95 0.802072988146 Q -96 0.773142675588 R -98 0.62060208456 D -99 0.569179142493 Y -100 0.527527106624 G -101 0.510299374176 R - -pH -5.30 diff --git a/train_model/shifts/5130.tab b/train_model/shifts/5130.tab deleted file mode 100644 index a95cda3..0000000 --- a/train_model/shifts/5130.tab +++ /dev/null @@ -1,775 +0,0 @@ -REMARK 72 G N 110.686 30.653 15.644 -REMARK 72 G HN 8.697 30.653 15.644 -REMARK 72 G CA 46.151 30.653 15.644 -REMARK 72 G HA2 3.867 30.653 15.644 -REMARK 72 G HA3 3.751 30.653 15.644 -REMARK 73 A N 121.364 25.577 15.644 -REMARK 73 A HN 7.115 25.577 15.644 -REMARK 73 A CA 52.807 25.577 15.644 -REMARK 73 A HA 4.603 25.577 15.644 -REMARK 73 A CB 20.652 25.577 15.644 -REMARK 74 V N 120.757 25.660 15.644 -REMARK 74 V HN 7.816 25.660 15.644 -REMARK 74 V CA 62.878 25.660 15.644 -REMARK 74 V HA 3.907 25.660 15.644 -REMARK 74 V CB 33.808 25.660 15.644 -REMARK 118 N N 120.231 26.633 15.644 -REMARK 118 N HN 9.082 26.633 15.644 -REMARK 118 N CA 54.612 26.633 15.644 -REMARK 118 N HA 4.423 26.633 15.644 -REMARK 118 N CB 37.384 26.633 15.644 -REMARK 119 R N 117.127 27.940 15.644 -REMARK 119 R HN 7.444 27.940 15.644 -REMARK 119 R CA 53.737 27.940 15.644 -REMARK 119 R HA 4.585 27.940 15.644 -REMARK 119 R CB 32.308 27.940 15.644 -REMARK 120 D N 119.769 27.753 15.644 -REMARK 120 D HN 8.445 27.753 15.644 -REMARK 120 D CA 54.150 27.753 15.644 -REMARK 120 D HA 4.736 27.753 15.644 -REMARK 120 D CB 39.898 27.753 15.644 -REMARK 122 R N 123.681 26.693 15.644 -REMARK 122 R HN 8.280 26.693 15.644 -REMARK 122 R CA 59.727 26.693 15.644 -REMARK 122 R HA 3.960 26.693 15.644 -REMARK 122 R CB 29.606 26.693 15.644 -REMARK 123 Q N 116.460 26.387 15.644 -REMARK 123 Q HN 8.715 26.387 15.644 -REMARK 123 Q CA 57.803 26.387 15.644 -REMARK 123 Q HA 4.085 26.387 15.644 -REMARK 123 Q CB 27.712 26.387 15.644 -REMARK 126 Q N 125.000 26.523 15.644 -REMARK 126 Q HN 7.380 26.523 15.644 -REMARK 126 Q CA 57.578 26.523 15.644 -REMARK 126 Q HA 4.205 26.523 15.644 -REMARK 126 Q CB 28.548 26.523 15.644 -REMARK 129 G N 112.120 28.400 15.644 -REMARK 129 G HN 8.874 28.400 15.644 -REMARK 129 G CA 46.939 28.400 15.644 -REMARK 129 G HA2 3.975 28.400 15.644 -REMARK 129 G HA3 3.924 28.400 15.644 -REMARK 130 V N 117.046 27.877 15.644 -REMARK 130 V HN 7.454 27.877 15.644 -REMARK 130 V CA 61.374 27.877 15.644 -REMARK 130 V HA 4.304 27.877 15.644 -REMARK 130 V CB 33.517 27.877 15.644 - -DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR -DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV -DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 K CA 55.626 - 1 K HA 3.935 - 1 K CB 33.742 - 2 V N 127.614 - 2 V HN 8.859 - 2 V CA 61.638 - 2 V HA 4.860 - 2 V CB 31.610 - 3 F N 127.898 - 3 F HN 8.865 - 3 F CA 59.244 - 3 F HA 4.110 - 3 F CB 41.360 - 4 E N 121.177 - 4 E HN 8.380 - 4 E CA 56.133 - 4 E HA 4.364 - 4 E CB 29.857 - 5 R N 126.288 - 5 R HN 8.565 - 5 R CA 60.951 - 5 R HA 3.213 - 5 R CB 31.910 - 6 c N 115.148 - 6 c HN 8.901 - 6 c CA 54.458 - 6 c HA 4.750 - 6 c CB 32.812 - 7 E N 126.143 - 7 E HN 7.834 - 7 E CA 58.969 - 7 E HA 4.137 - 7 E CB 29.732 - 8 L N 122.485 - 8 L HN 8.501 - 8 L CA 57.617 - 8 L HA 3.675 - 8 L CB 39.579 - 9 A N 123.415 - 9 A HN 8.367 - 9 A CA 56.375 - 9 A HA 4.014 - 9 A CB 17.884 - 10 R N 115.524 - 10 R HN 8.302 - 10 R CA 60.074 - 10 R HA 3.873 - 10 R CB 30.902 - 11 T N 119.173 - 11 T HN 7.830 - 11 T CA 67.119 - 11 T HA 3.953 - 11 T CB 68.293 - 12 L N 119.573 - 12 L HN 8.804 - 12 L CA 57.890 - 12 L HA 3.639 - 12 L CB 41.177 - 13 K N 119.886 - 13 K HN 8.172 - 13 K CA 58.817 - 13 K HA 4.049 - 13 K CB 32.755 - 14 R N 122.159 - 14 R HN 7.967 - 14 R CA 59.121 - 14 R HA 4.178 - 14 R CB 29.879 - 15 L N 117.498 - 15 L HN 7.508 - 15 L CA 54.511 - 15 L HA 4.405 - 15 L CB 41.811 - 16 G N 106.934 - 16 G HN 7.555 - 16 G CA 47.316 - 16 G HA2 4.088 - 16 G HA3 3.894 - 17 M N 114.662 - 17 M HN 7.427 - 17 M CA 56.732 - 17 M HA 4.019 - 17 M CB 34.127 - 18 D N 119.096 - 18 D HN 8.980 - 18 D CA 55.732 - 18 D HA 4.460 - 18 D CB 41.336 - 19 G N 119.841 - 19 G HN 9.036 - 19 G CA 45.650 - 19 G HA2 4.229 - 19 G HA3 3.306 - 20 Y N 126.726 - 20 Y HN 7.899 - 20 Y CA 60.652 - 20 Y HA 4.153 - 20 Y CB 38.579 - 21 R N 126.424 - 21 R HN 8.908 - 21 R CA 56.436 - 21 R HA 3.566 - 21 R CB 27.105 - 22 G N 103.803 - 22 G HN 7.838 - 22 G CA 45.378 - 22 G HA2 4.037 - 22 G HA3 3.584 - 23 I N 124.990 - 23 I HN 7.759 - 23 I CA 60.859 - 23 I HA 3.859 - 23 I CB 37.895 - 24 S N 123.532 - 24 S HN 8.775 - 24 S CA 57.591 - 24 S HA 4.460 - 24 S CB 65.321 - 25 L N 122.294 - 25 L HN 8.838 - 25 L CA 58.500 - 25 L HA 4.211 - 25 L CB 42.509 - 26 A N 119.219 - 26 A HN 8.836 - 26 A CA 56.046 - 26 A HA 3.925 - 26 A CB 18.291 - 27 N N 117.465 - 27 N HN 7.752 - 27 N CA 58.215 - 27 N HA 4.581 - 27 N CB 40.572 - 28 W N 120.590 - 28 W HN 7.819 - 28 W CA 60.461 - 28 W HA 4.378 - 28 W CB 30.543 - 29 M N 117.117 - 29 M HN 8.384 - 29 M CA 55.606 - 29 M HA 4.435 - 29 M CB 30.786 - 30 c N 120.331 - 30 c HN 8.024 - 30 c CA 60.431 - 30 c HA 2.960 - 30 c CB 44.588 - 31 L N 119.069 - 31 L HN 8.102 - 31 L CA 59.067 - 31 L HA 3.988 - 31 L CB 42.318 - 32 A N 119.724 - 32 A HN 8.385 - 32 A CA 55.135 - 32 A HA 4.084 - 32 A CB 18.557 - 33 K N 120.280 - 33 K HN 8.673 - 33 K CA 60.366 - 33 K HA 4.228 - 33 K CB 30.700 - 34 W N 118.525 - 34 W HN 7.714 - 34 W CA 59.321 - 34 W HA 4.347 - 34 W CB 29.593 - 35 E N 116.772 - 35 E HN 8.721 - 35 E CA 57.759 - 35 E HA 4.500 - 35 E CB 27.702 - 36 S N 108.493 - 36 S HN 7.880 - 36 S CA 58.082 - 36 S HA 4.670 - 36 S CB 68.000 - 37 G N 116.496 - 37 G HN 8.112 - 37 G CA 47.517 - 37 G HA2 3.758 - 37 G HA3 3.466 - 38 Y N 109.188 - 38 Y HN 7.391 - 38 Y CA 56.608 - 38 Y HA 3.701 - 38 Y CB 36.676 - 39 N N 117.895 - 39 N HN 7.135 - 39 N CA 51.576 - 39 N HA 5.518 - 39 N CB 40.401 - 40 T N 115.835 - 40 T HN 9.185 - 40 T CA 64.470 - 40 T HA 4.048 - 40 T CB 69.511 - 41 R N 115.150 - 41 R HN 7.652 - 41 R CA 54.985 - 41 R HA 4.497 - 41 R CB 29.872 - 42 A N 123.212 - 42 A HN 6.788 - 42 A CA 53.531 - 42 A HA 4.048 - 42 A CB 19.155 - 43 T N 114.462 - 43 T HN 8.225 - 43 T CA 60.280 - 43 T HA 5.274 - 43 T CB 72.842 - 44 N N 119.732 - 44 N HN 8.115 - 44 N CA 53.415 - 44 N HA 5.060 - 44 N CB 43.267 - 45 Y N 128.051 - 45 Y HN 8.944 - 45 Y CA 57.636 - 45 Y HA 4.857 - 45 Y CB 39.756 - 46 N N 128.338 - 46 N HN 8.875 - 46 N CA 51.630 - 46 N HA 4.697 - 46 N CB 39.014 - 47 A N 125.967 - 47 A HN 8.421 - 47 A CA 54.500 - 47 A HA 3.696 - 47 A CB 18.498 - 48 G N 104.747 - 48 G HN 8.521 - 48 G CA 47.149 - 48 G HA2 3.872 - 48 G HA3 3.828 - 49 D N 117.405 - 49 D HN 7.156 - 49 D CA 52.501 - 49 D HA 4.736 - 49 D CB 40.685 - 50 R N 114.675 - 50 R HN 7.880 - 50 R CA 57.517 - 50 R HA 3.832 - 50 R CB 27.195 - 51 S N 114.468 - 51 S HN 7.999 - 51 S CA 57.123 - 51 S HA 4.742 - 51 S CB 66.494 - 52 T N 116.771 - 52 T HN 9.053 - 52 T CA 61.799 - 52 T HA 5.061 - 52 T CB 71.462 - 53 D N 124.950 - 53 D HN 8.888 - 53 D CA 52.126 - 53 D HA 5.259 - 53 D CB 42.033 - 54 Y N 118.914 - 54 Y HN 9.134 - 54 Y CA 59.696 - 54 Y HA 4.837 - 54 Y CB 43.163 - 55 G N 112.973 - 55 G HN 9.069 - 55 G CA 46.622 - 55 G HA2 4.527 - 55 G HA3 4.479 - 56 I N 122.216 - 56 I HN 9.215 - 56 I CA 62.342 - 56 I HA 4.132 - 56 I CB 39.321 - 57 F N 116.057 - 57 F HN 8.296 - 57 F CA 55.687 - 57 F HA 4.672 - 57 F CB 39.719 - 58 Q N 114.393 - 58 Q HN 7.916 - 58 Q CA 55.317 - 58 Q HA 3.488 - 58 Q CB 27.058 - 59 I N 122.641 - 59 I HN 7.881 - 59 I CA 61.609 - 59 I HA 4.358 - 59 I CB 39.382 - 60 N N 128.310 - 60 N HN 8.515 - 60 N CA 56.272 - 60 N HA 5.730 - 60 N CB 43.889 - 61 S N 119.976 - 61 S HN 9.221 - 61 S CA 60.719 - 61 S HA 5.149 - 61 S CB 64.933 - 62 R N 124.367 - 62 R HN 8.747 - 62 R CA 58.668 - 62 R HA 4.193 - 62 R CB 29.709 - 63 Y N 115.031 - 63 Y HN 7.315 - 63 Y CA 58.750 - 63 Y HA 4.340 - 63 Y CB 39.723 - 64 W N 115.117 - 64 W HN 7.235 - 64 W CA 59.052 - 64 W HA 5.044 - 64 W CB 33.666 - 65 c N 111.705 - 65 c HN 7.462 - 65 c CA 52.948 - 65 c HA 5.737 - 65 c CB 45.576 - 66 N N 119.827 - 66 N HN 8.709 - 66 N CA 51.344 - 66 N HA 5.634 - 66 N CB 40.616 - 67 D N 131.947 - 67 D HN 10.354 - 67 D CA 51.675 - 67 D HA 4.966 - 67 D CB 41.255 - 68 G N 109.074 - 68 G HN 8.252 - 68 G CA 46.476 - 68 G HA2 4.143 - 68 G HA3 3.868 - 69 K N 118.339 - 69 K HN 8.188 - 69 K CA 55.365 - 69 K HA 4.797 - 69 K CB 33.902 - 70 T N 121.425 - 70 T HN 8.342 - 70 T CA 60.363 - 70 T HA 4.807 - 70 T CB 70.561 - 71 P CA 63.223 - 71 P HA 4.404 - 71 P CB 31.959 - 75 N N 119.439 - 75 N HN 8.727 - 75 N CA 51.689 - 75 N HA 3.808 - 75 N CB 37.262 - 76 A N 120.988 - 76 A HN 8.359 - 76 A CA 55.098 - 76 A HA 4.062 - 76 A CB 19.188 - 77 c N 111.562 - 77 c HN 9.380 - 77 c CA 56.176 - 77 c HA 4.383 - 77 c CB 39.644 - 78 H N 118.434 - 78 H HN 7.817 - 78 H CA 55.931 - 78 H HA 3.982 - 78 H CB 25.839 - 79 L N 118.939 - 79 L HN 8.720 - 79 L CA 53.923 - 79 L HA 4.703 - 79 L CB 47.099 - 80 S N 118.064 - 80 S HN 8.639 - 80 S CA 57.449 - 80 S HA 5.005 - 80 S CB 63.598 - 81 c N 126.321 - 81 c HN 8.500 - 81 c CA 57.050 - 81 c HA 3.947 - 81 c CB 37.618 - 82 S N 115.083 - 82 S HN 8.378 - 82 S CA 61.410 - 82 S HA 3.903 - 83 A N 126.358 - 83 A HN 7.810 - 83 A CA 54.280 - 83 A HA 4.350 - 83 A CB 18.223 - 84 L N 117.099 - 84 L HN 7.876 - 84 L CA 54.227 - 84 L HA 4.338 - 84 L CB 40.675 - 85 L N 118.070 - 85 L HN 7.164 - 85 L CA 53.381 - 85 L HA 5.633 - 85 L CB 42.955 - 86 Q N 117.039 - 86 Q HN 6.754 - 86 Q CA 54.820 - 86 Q HA 4.424 - 86 Q CB 30.997 - 87 D N 120.655 - 87 D HN 8.698 - 87 D CA 57.121 - 87 D HA 4.222 - 87 D CB 40.226 - 88 N N 114.868 - 88 N HN 7.396 - 88 N CA 52.243 - 88 N HA 4.895 - 88 N CB 38.306 - 89 I N 119.241 - 89 I HN 8.248 - 89 I CA 61.592 - 89 I HA 4.623 - 89 I CB 38.736 - 90 A N 126.515 - 90 A HN 8.192 - 90 A CA 56.996 - 90 A HA 3.869 - 90 A CB 17.818 - 91 D N 118.904 - 91 D HN 9.038 - 91 D CA 56.746 - 91 D HA 4.515 - 91 D CB 38.338 - 92 A N 123.615 - 92 A HN 7.679 - 92 A CA 55.637 - 92 A HA 3.986 - 92 A CB 17.723 - 93 V N 118.702 - 93 V HN 8.623 - 93 V CA 66.952 - 93 V HA 3.269 - 93 V CB 31.084 - 94 A N 122.031 - 94 A HN 8.030 - 94 A CA 55.566 - 94 A HA 3.883 - 94 A CB 17.866 - 95 c N 116.350 - 95 c HN 8.307 - 95 c CA 55.071 - 95 c HA 4.962 - 95 c CB 35.064 - 96 A N 124.866 - 96 A HN 8.826 - 96 A CA 56.096 - 96 A HA 3.794 - 96 A CB 17.458 - 97 K N 114.718 - 97 K HN 7.968 - 97 K CA 59.946 - 97 K HA 3.646 - 97 K CB 32.958 - 98 R N 118.852 - 98 R HN 7.142 - 98 R CA 58.195 - 98 R HA 4.089 - 98 R CB 28.495 - 99 V N 123.838 - 99 V HN 8.303 - 99 V CA 65.799 - 99 V HA 2.483 - 99 V CB 30.687 - 100 V N 108.723 - 100 V HN 7.462 - 100 V CA 63.254 - 100 V HA 3.915 - 100 V CB 31.171 - 101 R N 119.798 - 101 R HN 7.550 - 101 R CA 58.293 - 101 R HA 4.176 - 101 R CB 30.892 - 102 D N 121.880 - 102 D HN 7.400 - 102 D CA 53.750 - 102 D HA 4.926 - 102 D CB 39.514 - 103 P CA 66.221 - 103 P HA 4.228 - 103 P CB 32.170 - 104 Q N 114.164 - 104 Q HN 8.468 - 104 Q CA 57.445 - 104 Q HA 4.130 - 104 Q CB 28.905 - 105 G N 109.248 - 105 G HN 8.086 - 105 G CA 46.105 - 105 G HA2 4.011 - 105 G HA3 4.001 - 106 I N 127.040 - 106 I HN 8.483 - 106 I CA 62.583 - 106 I HA 3.994 - 106 I CB 38.897 - 107 R N 117.279 - 107 R HN 7.315 - 107 R CA 57.769 - 107 R HA 4.113 - 107 R CB 29.224 - 108 A N 120.717 - 108 A HN 7.231 - 108 A CA 54.171 - 108 A HA 3.846 - 108 A CB 18.833 - 109 W N 116.710 - 109 W HN 7.492 - 109 W CA 59.421 - 109 W HA 4.842 - 109 W CB 29.848 - 110 V N 128.801 - 110 V HN 8.823 - 110 V CA 66.392 - 110 V HA 3.657 - 110 V CB 31.693 - 111 A N 119.973 - 111 A HN 8.648 - 111 A CA 55.267 - 111 A HA 4.229 - 111 A CB 18.190 - 112 W N 115.132 - 112 W HN 7.379 - 112 W CA 62.707 - 112 W HA 3.792 - 112 W CB 28.756 - 113 R N 119.686 - 113 R HN 7.747 - 113 R CA 59.679 - 113 R HA 3.776 - 113 R CB 30.357 - 114 N N 113.576 - 114 N HN 7.859 - 114 N CA 54.585 - 114 N HA 4.482 - 114 N CB 39.204 - 115 R N 114.427 - 115 R HN 7.787 - 115 R CA 54.646 - 115 R HA 4.009 - 115 R CB 31.494 - 116 c N 115.120 - 116 c HN 7.313 - 116 c CA 54.809 - 116 c HA 4.368 - 116 c CB 44.121 - 117 Q N 121.414 - 117 Q HN 6.652 - 117 Q CA 57.303 - 117 Q HA 3.159 - 117 Q CB 28.481 - 121 V N 119.482 - 121 V HN 8.514 - 121 V CA 61.371 - 121 V HA 4.819 - 121 V CB 32.123 - 124 Y N 117.162 - 124 Y HN 7.585 - 124 Y CA 62.264 - 124 Y HA 4.167 - 124 Y CB 38.857 - 125 V N 105.156 - 125 V HN 7.272 - 125 V CA 60.068 - 125 V HA 4.531 - 125 V CB 33.043 - 127 G N 113.948 - 127 G HN 9.138 - 127 G CA 45.805 - 127 G HA2 4.303 - 127 G HA3 3.875 - 128 c N 114.812 - 128 c HN 7.645 - 128 c CA 52.067 - 128 c HA 4.946 - 128 c CB 35.122 - -S2 -1 0.754101887679 K -2 0.770435049721 V -3 0.808987858623 F -4 0.857339780616 E -5 0.898203966828 R -6 0.906157218395 C -7 0.900250431937 E -8 0.89150098805 L -9 0.897338935673 A -10 0.910610912915 R -11 0.913655333484 T -12 0.89547960717 L -13 0.853590105514 K -14 0.815213028354 R -15 0.794056741539 L -16 0.804738306594 G -17 0.83167107087 M -18 0.860444016046 D -19 0.871852231803 G -20 0.856623737115 Y -21 0.82323192681 R -22 0.777243681208 G -23 0.762230246865 I -24 0.778609489207 S -25 0.829910344955 L -26 0.867912930765 A -27 0.868888128803 N -28 0.874256537416 W -29 0.882801005144 M -30 0.912651509606 C -31 0.903389328749 L -32 0.881617978671 A -33 0.858586807065 K -34 0.849423739064 W -35 0.854448876262 E -36 0.868001884786 S -37 0.888267616429 G -38 0.903428030964 Y -39 0.898551651697 N -40 0.875517145096 T -41 0.861941606528 R -42 0.853170365905 A -43 0.859397002307 T -44 0.834241655369 N -45 0.823399232226 Y -46 0.79996202383 N -47 0.786846831011 A -48 0.777366870524 G -49 0.786435247612 D -50 0.818058890933 R -51 0.835343519179 S -52 0.847482906163 T -53 0.852690894695 D -54 0.855276132743 Y -55 0.855539208823 G -56 0.851394922428 I -57 0.847239596768 F -58 0.859330504237 Q -59 0.869530222001 I -60 0.891872011405 N -61 0.872150409736 S -62 0.85457907036 R -63 0.865953061621 Y -64 0.904553765324 W -65 0.946784404504 C -66 0.919230444418 N -67 0.872991456293 D -68 0.804104787789 G -69 0.770610254202 K -70 0.738972096412 T -71 0.739822105711 P -75 0.888327284634 N -76 0.887184947016 A -77 0.888050618827 C -78 0.876657119693 H -79 0.876222370958 L -80 0.87861350399 S -81 0.888212437601 C -82 0.869964327 S -83 0.859203084123 A -84 0.856588856776 L -85 0.883731913493 L -86 0.884348502869 Q -87 0.873587619999 D -88 0.852920710352 N -89 0.853186062078 I -90 0.868180217659 A -91 0.887470214583 D -92 0.902757392976 A -93 0.912578739246 V -94 0.915543629547 A -95 0.917563178598 C -96 0.91099792806 A -97 0.915693478509 K -98 0.914520985812 R -99 0.916804105226 V -100 0.886865052423 V -101 0.859554129098 R -102 0.831408920594 D -103 0.793060885787 P -104 0.74842241708 Q -105 0.725090844341 G -106 0.755733534649 I -107 0.805725973311 R -108 0.851805461069 A -109 0.867831869075 W -110 0.893694241707 V -111 0.910302813404 A -112 0.918980883173 W -113 0.898031282284 R -114 0.889718792685 N -115 0.89408741193 R -116 0.916876537449 C -117 0.923353042145 Q -121 0.876043073245 V -124 0.913105926787 Y -125 0.909913698186 V -127 0.880959547374 G -128 0.87468762125 C - -pH -3.80 diff --git a/train_model/shifts/5155.tab b/train_model/shifts/5155.tab deleted file mode 100644 index 7a3d0e0..0000000 --- a/train_model/shifts/5155.tab +++ /dev/null @@ -1,533 +0,0 @@ -REMARK 11 A N 120.660 148.210 89.329 -REMARK 11 A HN 8.070 148.210 89.329 -REMARK 11 A CA 52.139 148.210 89.329 -REMARK 11 A HA 4.352 148.210 89.329 -REMARK 11 A CB 19.177 148.210 89.329 -REMARK 12 E N 119.999 155.720 89.329 -REMARK 12 E HN 7.390 155.720 89.329 -REMARK 12 E CA 53.030 155.720 89.329 -REMARK 12 E HA 4.737 155.720 89.329 -REMARK 12 E CB 31.471 155.720 89.329 - -DATA SEQUENCE KASSSILINE AEPTTNIQIR LADGGRLVQK FNHSHRISDI RLFIVDARPA -DATA SEQUENCE MAATSFVLMT TFPNKELADE NQTLKEANLL NAVIVQRLT - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 K N 120.220 - 1 K CA 57.845 - 1 K HA 4.182 - 1 K CB 32.362 - 2 A N 124.624 - 2 A HN 8.390 - 2 A CA 53.832 - 2 A HA 4.245 - 2 A CB 19.355 - 3 S N 113.833 - 3 S HN 8.310 - 3 S CA 59.801 - 3 S HA 4.483 - 3 S CB 63.543 - 4 S N 117.136 - 4 S HN 7.950 - 4 S CA 60.425 - 4 S HA 4.338 - 4 S CB 63.632 - 5 S N 116.476 - 5 S HN 8.250 - 5 S CA 59.623 - 5 S HA 4.411 - 5 S CB 63.810 - 6 I N 122.422 - 6 I HN 7.470 - 6 I CA 59.979 - 6 I HA 4.065 - 6 I CB 37.083 - 7 L N 130.790 - 7 L HN 8.690 - 7 L CA 54.367 - 7 L HA 4.483 - 7 L CB 41.983 - 8 I N 125.945 - 8 I HN 8.420 - 8 I CA 58.732 - 8 I HA 4.257 - 8 I CB 38.331 - 9 N N 126.826 - 9 N HN 9.470 - 9 N CA 51.783 - 9 N HA 4.801 - 9 N CB 37.974 - 10 E N 126.166 - 10 E HN 9.070 - 10 E CA 58.286 - 10 E HA 4.052 - 10 E CB 28.887 - 13 P CA 63.629 - 13 P HA 4.254 - 13 P CB 30.948 - 14 T N 113.172 - 14 T HN 8.390 - 14 T CA 59.534 - 14 T HA 5.436 - 14 T CB 72.808 - 15 T N 116.035 - 15 T HN 9.510 - 15 T CA 59.979 - 15 T HA 4.800 - 15 T CB 70.135 - 16 N N 124.184 - 16 N HN 8.140 - 16 N CA 52.763 - 16 N HA 5.225 - 16 N CB 40.380 - 17 I N 124.404 - 17 I HN 8.580 - 17 I CA 57.663 - 17 I HA 4.607 - 17 I CB 39.578 - 18 Q N 125.285 - 18 Q HN 8.090 - 18 Q CA 54.099 - 18 Q HA 5.119 - 18 Q CB 31.293 - 19 I N 125.065 - 19 I HN 9.470 - 19 I CA 59.979 - 19 I HA 4.943 - 19 I CB 41.181 - 20 R N 127.927 - 20 R HN 9.260 - 20 R CA 54.634 - 20 R HA 4.805 - 20 R CB 29.867 - 21 L N 124.184 - 21 L HN 8.440 - 21 L CA 54.277 - 21 L HA 4.294 - 21 L CB 43.409 - 22 A N 124.404 - 22 A HN 9.170 - 22 A CA 54.277 - 22 A HA 4.238 - 22 A CB 18.553 - 23 D N 114.494 - 23 D HN 7.440 - 23 D HA 4.509 - 24 G N 108.548 - 24 G HN 7.820 - 24 G CA 44.834 - 24 G HA3 3.668 - 24 G HA2 3.668 - 25 G N 109.869 - 25 G HN 8.470 - 25 G CA 45.190 - 25 G HA3 3.775 - 25 G HA2 3.775 - 26 R N 121.321 - 26 R HN 8.460 - 26 R CA 54.723 - 26 R HA 5.463 - 26 R CB 33.342 - 27 L N 123.743 - 27 L HN 8.830 - 27 L CA 53.565 - 27 L HA 4.955 - 27 L CB 46.438 - 28 V N 122.202 - 28 V HN 8.630 - 28 V CA 61.137 - 28 V HA 5.028 - 28 V CB 33.698 - 29 Q N 128.588 - 29 Q HN 8.650 - 29 Q CA 53.743 - 29 Q HA 4.298 - 29 Q CB 32.094 - 30 K N 127.707 - 30 K HN 7.600 - 30 K CA 55.970 - 30 K HA 5.095 - 30 K CB 33.787 - 31 F N 119.559 - 31 F HN 8.720 - 31 F CA 56.594 - 31 F HA 4.584 - 31 F CB 45.280 - 32 N N 121.321 - 32 N HN 7.900 - 32 N HA 5.533 - 32 N CB 41.449 - 33 H N 119.999 - 33 H HN 7.950 - 33 H CA 58.821 - 33 H HA 4.175 - 33 H CB 32.005 - 34 S N 105.464 - 34 S HN 7.610 - 34 S CA 58.376 - 34 S HA 4.360 - 34 S CB 63.275 - 35 H N 122.202 - 35 H HN 7.410 - 35 H HA 4.520 - 35 H CB 31.827 - 36 R N 118.458 - 36 R HN 9.870 - 36 R CA 54.277 - 36 R HA 5.140 - 36 R CB 33.164 - 37 I N 123.303 - 37 I HN 8.210 - 37 I CA 65.681 - 37 I HA 3.362 - 37 I CB 36.638 - 38 S N 114.714 - 38 S HN 8.780 - 38 S CA 60.246 - 38 S HA 4.534 - 38 S CB 62.117 - 39 D N 122.862 - 39 D HN 7.770 - 39 D CA 58.554 - 39 D HA 4.765 - 39 D CB 40.825 - 40 I N 121.761 - 40 I HN 7.663 - 40 I CA 65.146 - 40 I HA 3.721 - 40 I CB 36.193 - 41 R N 119.999 - 41 R HN 7.390 - 41 R CA 61.137 - 41 R HA 3.898 - 41 R CB 29.778 - 42 L N 117.357 - 42 L HN 7.840 - 42 L CA 58.108 - 42 L HA 4.029 - 42 L CB 41.271 - 43 F N 119.779 - 43 F HN 7.950 - 43 F CA 61.048 - 43 F HA 4.503 - 43 F CB 39.222 - 44 I N 119.339 - 44 I HN 8.220 - 44 I CA 66.304 - 44 I HA 4.276 - 44 I CB 38.152 - 45 V N 115.595 - 45 V HN 7.720 - 45 V CA 65.414 - 45 V HA 4.205 - 45 V CB 31.293 - 46 D N 120.220 - 46 D HN 7.920 - 46 D CA 56.327 - 46 D HA 4.378 - 46 D CB 40.291 - 47 A N 120.440 - 47 A HN 8.040 - 47 A CA 53.832 - 47 A HA 3.782 - 47 A CB 18.820 - 48 R N 118.678 - 48 R HN 8.070 - 48 R CA 56.861 - 48 R HA 4.720 - 48 R CB 29.155 - 49 P CA 65.146 - 49 P HA 4.681 - 49 P CB 31.560 - 50 A N 120.440 - 50 A HN 8.540 - 50 A CA 54.277 - 50 A HA 4.266 - 50 A CB 18.464 - 51 M N 116.035 - 51 M HN 8.850 - 51 M CA 56.148 - 51 M HA 4.587 - 51 M CB 32.184 - 52 A N 122.202 - 52 A HN 7.750 - 52 A CA 55.168 - 52 A HA 4.113 - 52 A CB 18.820 - 53 A N 118.678 - 53 A HN 7.860 - 53 A CA 51.516 - 53 A HA 4.588 - 53 A CB 19.177 - 54 T N 115.595 - 54 T HN 7.410 - 54 T CA 61.405 - 54 T HA 4.458 - 54 T CB 70.403 - 55 S N 121.981 - 55 S HN 8.670 - 55 S CA 58.286 - 55 S HA 4.654 - 55 S CB 63.365 - 56 F N 120.440 - 56 F HN 8.700 - 56 F CA 56.594 - 56 F HA 5.558 - 56 F CB 41.538 - 57 V N 116.916 - 57 V HN 9.330 - 57 V CA 59.534 - 57 V HA 4.404 - 57 V CB 35.480 - 58 L N 123.082 - 58 L HN 9.260 - 58 L CA 53.208 - 58 L HA 5.279 - 58 L CB 43.498 - 59 M N 118.678 - 59 M HN 8.970 - 59 M CA 53.921 - 59 M HA 5.392 - 59 M CB 36.727 - 60 T N 110.750 - 60 T HN 8.620 - 60 T CA 60.959 - 60 T HA 4.934 - 60 T CB 70.224 - 61 T N 110.530 - 61 T HN 8.420 - 61 T CA 61.583 - 61 T HA 4.404 - 61 T CB 69.779 - 62 F N 118.238 - 62 F HN 7.610 - 62 F CA 56.950 - 62 F HA 4.441 - 62 F CB 39.400 - 63 P CA 65.146 - 63 P HA 4.021 - 63 P CB 31.560 - 64 N N 120.660 - 64 N HN 8.540 - 64 N CA 53.743 - 64 N HA 4.828 - 64 N CB 37.974 - 65 K N 126.386 - 65 K HN 7.930 - 65 K CA 55.881 - 65 K HA 4.442 - 65 K CB 35.213 - 66 E N 124.844 - 66 E HN 8.750 - 66 E CA 56.772 - 66 E HA 4.417 - 66 E CB 30.313 - 67 L N 128.368 - 67 L HN 8.850 - 67 L CA 53.565 - 67 L HA 4.497 - 67 L CB 38.687 - 68 A N 125.065 - 68 A HN 7.540 - 68 A CA 53.565 - 68 A HA 4.359 - 68 A CB 19.800 - 69 D N 117.357 - 69 D HN 8.110 - 69 D CA 52.139 - 69 D HA 4.849 - 69 D CB 39.934 - 70 E N 122.642 - 70 E HN 8.750 - 70 E CA 57.930 - 70 E HA 4.713 - 70 E CB 27.640 - 71 N N 115.815 - 71 N HN 8.270 - 71 N CA 53.565 - 71 N HA 4.806 - 71 N CB 39.043 - 72 Q N 117.577 - 72 Q HN 6.910 - 72 Q CA 56.594 - 72 Q HA 4.308 - 72 Q CB 31.025 - 73 T N 110.970 - 73 T HN 8.610 - 73 T CA 60.781 - 73 T HA 5.000 - 73 T CB 70.759 - 74 L N 119.559 - 74 L HN 8.730 - 74 L CA 58.554 - 74 L HA 3.732 - 74 L CB 40.202 - 75 K N 115.815 - 75 K HN 7.720 - 75 K CA 59.266 - 75 K HA 3.818 - 75 K CB 33.164 - 76 E N 122.642 - 76 E HN 8.110 - 76 E CA 58.910 - 76 E HA 3.922 - 76 E CB 29.600 - 77 A N 118.678 - 77 A HN 8.070 - 77 A CA 51.783 - 77 A HA 4.283 - 77 A CB 19.355 - 78 N N 115.595 - 78 N HN 7.780 - 78 N CA 54.188 - 78 N HA 4.339 - 78 N CB 36.638 - 79 L N 118.238 - 79 L HN 8.320 - 79 L CA 53.387 - 79 L HA 4.435 - 79 L CB 41.894 - 80 L N 117.357 - 80 L HN 7.250 - 80 L CA 55.970 - 80 L HA 4.005 - 80 L CB 39.043 - 81 N N 120.440 - 81 N HN 8.540 - 81 N CA 54.099 - 81 N HA 4.948 - 81 N CB 37.885 - 82 A N 119.999 - 82 A HN 7.090 - 82 A CA 52.228 - 82 A HA 4.457 - 82 A CB 21.938 - 83 V N 119.559 - 83 V HN 7.900 - 83 V CA 61.405 - 83 V HA 4.768 - 83 V CB 32.094 - 84 I N 127.927 - 84 I HN 9.184 - 84 I CA 58.465 - 84 I HA 4.761 - 84 I CB 39.845 - 85 V N 126.166 - 85 V HN 9.301 - 85 V CA 60.692 - 85 V HA 4.607 - 85 V CB 34.767 - 86 Q N 126.606 - 86 Q HN 8.270 - 86 Q CA 54.634 - 86 Q HA 4.702 - 86 Q CB 30.224 - 87 R N 130.790 - 87 R HN 9.070 - 87 R CA 54.456 - 87 R HA 4.713 - 87 R CB 33.074 - 88 L N 127.267 - 88 L HN 8.820 - 88 L CA 55.970 - 88 L HA 4.628 - 88 L CB 40.469 - 89 T N 120.220 - 89 T HN 7.810 - 89 T CA 62.028 - 89 T HA 4.613 - 89 T CB 70.046 - -S2 -1 0.568642118905 K -2 0.564085529988 A -3 0.579623574565 S -4 0.606285068803 S -5 0.648019879035 S -6 0.710267231764 I -7 0.753388712041 L -8 0.811066813918 I -9 0.820958534149 N -10 0.828598885622 E -13 0.802884176728 P -14 0.852801118612 T -15 0.869763599623 T -16 0.88244333492 N -17 0.892672264073 I -18 0.899293448842 Q -19 0.88302337981 I -20 0.826670078258 R -21 0.765946056754 L -22 0.743730193424 A -23 0.741054266192 D -24 0.769361573365 G -25 0.792920874218 G -26 0.845623948136 R -27 0.874208350604 L -28 0.885991292114 V -29 0.86439481685 Q -30 0.864626341184 K -31 0.868576430938 F -32 0.885504348288 N -33 0.877678382384 H -34 0.870130104263 S -35 0.877270795088 H -36 0.89526716446 R -37 0.907240722394 I -38 0.89746074431 S -39 0.899602602626 D -40 0.901787318048 I -41 0.904490390732 R -42 0.89096008564 L -43 0.879199436569 F -44 0.881405294818 I -45 0.882254483677 V -46 0.881040425637 D -47 0.859068735255 A -48 0.832512363353 R -49 0.788715955522 P -50 0.767950162292 A -51 0.764896982506 M -52 0.782836092802 A -53 0.77101871193 A -54 0.777554358546 T -55 0.803054822338 S -56 0.866306557896 F -57 0.90502809436 V -58 0.913462313807 L -59 0.882666307216 M -60 0.816390401847 T -61 0.762088741012 T -62 0.73819539953 F -63 0.743068891805 P -64 0.726699963528 N -65 0.735958629668 K -66 0.732762596539 E -67 0.7521156853 L -68 0.730716830606 A -69 0.719931755514 D -70 0.71412601748 E -71 0.720773564956 N -72 0.767002686607 Q -73 0.824555663111 T -74 0.885220986664 L -75 0.88502722635 K -76 0.860028840655 E -77 0.822358102005 A -78 0.809478838764 N -79 0.799292072841 L -80 0.799213616771 L -81 0.794669053448 N -82 0.818494764086 A -83 0.852074893345 V -84 0.879864029116 I -85 0.881814509388 V -86 0.86361052985 Q -87 0.840455520833 R -88 0.787608350127 L -89 0.76538743286 T - -pH -5.20 diff --git a/train_model/shifts/5161.tab b/train_model/shifts/5161.tab deleted file mode 100644 index 6d4eb79..0000000 --- a/train_model/shifts/5161.tab +++ /dev/null @@ -1,1126 +0,0 @@ -REMARK 76 E N 125.365 63.013 37.513 -REMARK 76 E HN 8.750 63.013 37.513 -REMARK 76 E CA 58.571 63.013 37.513 -REMARK 76 E CB 29.729 63.013 37.513 -REMARK 77 T N 115.535 65.420 37.513 -REMARK 77 T HN 8.035 65.420 37.513 -REMARK 77 T CA 65.447 65.420 37.513 -REMARK 77 T CB 68.220 65.420 37.513 -REMARK 78 K N 118.754 63.857 37.513 -REMARK 78 K HN 7.331 63.857 37.513 -REMARK 78 K CA 56.449 63.857 37.513 -REMARK 78 K CB 34.546 63.857 37.513 -REMARK 107 R N 122.841 68.093 37.513 -REMARK 107 R HN 8.438 68.093 37.513 -REMARK 107 R CA 58.663 68.093 37.513 -REMARK 107 R CB 29.391 68.093 37.513 -REMARK 108 N N 114.983 71.513 37.513 -REMARK 108 N HN 8.540 71.513 37.513 -REMARK 108 N CA 52.764 71.513 37.513 -REMARK 108 N CB 38.252 71.513 37.513 -REMARK 109 L N 119.392 68.823 37.513 -REMARK 109 L HN 7.059 68.823 37.513 -REMARK 109 L CA 53.983 68.823 37.513 -REMARK 109 L CB 42.484 68.823 37.513 -REMARK 110 S N 119.424 63.757 37.513 -REMARK 110 S HN 9.085 63.757 37.513 -REMARK 110 S CA 57.290 63.757 37.513 -REMARK 110 S CB 64.497 63.757 37.513 -REMARK 111 K N 120.921 62.017 37.513 -REMARK 111 K HN 8.587 62.017 37.513 -REMARK 111 K CA 59.921 62.017 37.513 -REMARK 111 K CB 29.788 62.017 37.513 - -DATA SEQUENCE SMHTTNQMSV CKMFIIDKVD GDFCSLNEFS ITGSTYAPEG EVLKNDKPIR -DATA SEQUENCE SGQFDGLVEL ATICALCNDS SLDFNETKGV YEKVGEATET ALTTLVEKMN -DATA SEQUENCE VFNTEVRNLS KVERANACNS VIRQLMKKEF TLEFSRDRKS MSVYCSPAKS -DATA SEQUENCE SRAAVGNKMF VKGAPEGVID RCNYVRVGTT RVPMTGPVKE KILSVIKEWG -DATA SEQUENCE TGRDTLRCLA LATRDTPPKR EEMVLDDSSR FMEYETDLTF VGVVGML - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 4 T CA 61.526 - 4 T CB 69.757 - 5 T N 116.371 - 5 T HN 8.261 - 5 T CA 61.422 - 5 T CB 69.750 - 6 N N 121.171 - 6 N HN 8.501 - 6 N CA 53.345 - 6 N CB 38.842 - 7 Q N 121.408 - 7 Q HN 8.327 - 7 Q CA 55.286 - 7 Q CB 29.080 - 8 M N 122.052 - 8 M HN 7.269 - 8 M CA 54.886 - 8 M CB 35.247 - 9 S N 115.094 - 9 S HN 8.965 - 9 S CA 56.782 - 9 S CB 65.587 - 10 V N 123.292 - 10 V HN 8.885 - 10 V CA 62.875 - 10 V CB 31.187 - 11 C N 122.946 - 11 C HN 8.712 - 11 C CA 56.556 - 11 C CB 30.465 - 12 K N 123.774 - 12 K HN 7.861 - 12 K CA 55.517 - 12 K CB 38.305 - 13 M N 114.861 - 13 M HN 8.767 - 13 M CA 55.497 - 13 M CB 36.053 - 14 F N 116.583 - 14 F HN 9.184 - 14 F CA 56.979 - 14 F CB 42.585 - 15 I N 111.323 - 15 I HN 8.486 - 15 I CA 59.428 - 15 I CB 42.156 - 16 I N 123.204 - 16 I HN 9.832 - 16 I CA 61.415 - 16 I CB 35.550 - 17 D N 126.759 - 17 D HN 9.127 - 17 D CA 55.315 - 17 D CB 42.559 - 18 K N 115.654 - 18 K HN 7.547 - 18 K CA 55.431 - 18 K CB 36.318 - 19 V N 121.803 - 19 V HN 8.379 - 19 V CA 62.069 - 19 V CB 34.540 - 20 D N 127.690 - 20 D HN 8.948 - 20 D CA 52.781 - 20 D CB 42.060 - 21 G N 116.705 - 21 G HN 9.090 - 21 G CA 46.609 - 22 D N 126.586 - 22 D HN 8.729 - 22 D CA 54.276 - 22 D CB 40.197 - 23 F N 121.113 - 23 F HN 8.129 - 23 F CA 57.271 - 23 F CB 39.910 - 24 C N 125.945 - 24 C HN 7.879 - 24 C CA 56.174 - 24 C CB 29.011 - 25 S N 121.358 - 25 S HN 9.016 - 25 S CA 55.550 - 25 S CB 65.507 - 26 L N 123.870 - 26 L HN 9.094 - 26 L CA 53.646 - 26 L CB 43.182 - 27 N N 121.624 - 27 N HN 9.006 - 27 N CA 52.036 - 27 N CB 40.181 - 28 E N 123.751 - 28 E HN 8.448 - 28 E CA 54.896 - 28 E CB 31.917 - 29 F N 121.302 - 29 F HN 9.355 - 29 F CA 56.157 - 29 F CB 42.578 - 30 S N 118.085 - 30 S HN 9.191 - 30 S CA 56.968 - 30 S CB 65.745 - 31 I N 122.379 - 31 I HN 7.918 - 31 I CA 60.562 - 31 I CB 41.478 - 32 T N 118.554 - 32 T HN 9.035 - 32 T CA 60.390 - 32 T CB 70.698 - 33 G N 110.602 - 33 G HN 8.585 - 33 G CA 44.725 - 34 S N 119.946 - 34 S HN 8.777 - 34 S CA 57.764 - 34 S CB 64.427 - 35 T N 113.863 - 35 T HN 7.879 - 35 T CA 60.534 - 35 T CB 70.388 - 36 Y N 119.008 - 36 Y HN 8.455 - 36 Y CA 58.397 - 36 Y CB 36.989 - 37 A N 121.139 - 37 A HN 8.158 - 37 A CA 50.417 - 38 P CA 63.533 - 38 P CB 31.520 - 39 E N 121.954 - 39 E HN 7.889 - 39 E CA 55.082 - 39 E CB 31.437 - 40 G N 112.553 - 40 G HN 8.060 - 40 G CA 43.275 - 41 E N 116.782 - 41 E HN 8.264 - 41 E CA 54.509 - 41 E CB 33.799 - 42 V N 121.003 - 42 V HN 8.619 - 42 V CA 62.152 - 42 V CB 31.788 - 43 L N 125.808 - 43 L HN 9.624 - 43 L CA 53.342 - 43 L CB 45.062 - 44 K N 121.312 - 44 K HN 9.009 - 44 K CA 55.087 - 44 K CB 35.855 - 45 N N 128.623 - 45 N HN 9.708 - 45 N CA 54.946 - 45 N CB 37.106 - 46 D N 109.645 - 46 D HN 8.775 - 46 D CA 56.165 - 46 D CB 39.739 - 47 K N 121.083 - 47 K HN 7.762 - 47 K CA 52.927 - 47 K CB 34.089 - 51 S CA 63.508 - 51 S CB 64.414 - 52 G N 104.530 - 52 G HN 8.771 - 52 G CA 45.352 - 53 Q N 117.200 - 53 Q HN 7.809 - 53 Q CA 56.293 - 53 Q CB 28.599 - 54 F N 119.112 - 54 F HN 8.036 - 54 F CA 56.092 - 54 F CB 38.707 - 55 D N 126.327 - 55 D HN 8.735 - 55 D CA 58.405 - 55 D CB 41.259 - 56 G N 106.787 - 56 G HN 10.254 - 56 G CA 46.093 - 57 L N 117.851 - 57 L HN 7.358 - 57 L CA 56.379 - 57 L CB 39.641 - 58 V N 121.585 - 58 V HN 7.564 - 58 V CA 66.653 - 58 V CB 30.767 - 59 E N 122.019 - 59 E HN 7.382 - 59 E CA 59.443 - 59 E CB 28.593 - 60 L N 121.474 - 60 L HN 8.013 - 60 L CA 60.419 - 60 L CB 42.230 - 61 A N 120.930 - 61 A HN 8.576 - 61 A CA 55.061 - 62 T N 114.817 - 62 T HN 7.530 - 62 T CA 67.112 - 62 T CB 67.931 - 63 I N 119.726 - 63 I HN 7.897 - 63 I CA 66.365 - 63 I CB 38.011 - 64 C N 115.472 - 64 C HN 7.837 - 64 C CA 64.493 - 64 C CB 27.277 - 65 A N 117.512 - 65 A HN 8.069 - 65 A CA 53.330 - 65 A CB 20.414 - 66 L N 116.418 - 66 L HN 7.760 - 66 L CA 55.748 - 66 L CB 42.386 - 67 C N 122.152 - 67 C HN 8.796 - 67 C CA 57.701 - 67 C CB 24.520 - 68 N N 118.759 - 68 N HN 7.365 - 68 N CA 53.554 - 68 N CB 40.188 - 69 D N 126.266 - 69 D HN 9.009 - 69 D CA 53.933 - 69 D CB 42.387 - 70 S N 119.007 - 70 S HN 8.734 - 70 S CA 58.282 - 70 S CB 66.150 - 71 S N 113.416 - 71 S HN 8.833 - 71 S CA 57.862 - 71 S CB 64.895 - 72 L N 119.469 - 72 L HN 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T CB 68.294 - 95 L N 121.420 - 95 L HN 7.488 - 95 L CA 58.551 - 95 L CB 41.216 - 96 V N 119.435 - 96 V HN 7.850 - 96 V CA 66.955 - 96 V CB 32.091 - 97 E N 117.399 - 97 E HN 7.515 - 97 E CA 57.944 - 97 E CB 29.789 - 98 K N 117.307 - 98 K HN 7.661 - 98 K CA 58.526 - 98 K CB 33.563 - 99 M N 116.782 - 99 M HN 8.330 - 99 M CA 58.353 - 99 M CB 35.256 - 100 N N 113.924 - 100 N HN 7.398 - 100 N CA 47.177 - 100 N CB 35.882 - 101 V N 113.977 - 101 V HN 9.370 - 101 V CA 65.422 - 101 V CB 31.641 - 102 F N 114.873 - 102 F HN 7.550 - 102 F CA 57.370 - 102 F CB 37.500 - 103 N N 117.968 - 103 N HN 8.165 - 103 N CA 54.147 - 103 N CB 36.500 - 104 T N 120.315 - 104 T HN 8.966 - 104 T CA 63.771 - 104 T CB 69.765 - 105 E N 128.968 - 105 E HN 8.968 - 105 E CA 56.912 - 105 E CB 28.580 - 106 V N 119.572 - 106 V HN 8.320 - 106 V CA 60.562 - 106 V CB 33.569 - 112 V N 116.755 - 112 V HN 7.771 - 112 V CA 65.722 - 112 V CB 32.613 - 113 E N 120.933 - 113 E HN 7.580 - 113 E CA 58.327 - 113 E CB 30.658 - 114 R N 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127.549 - 128 K HN 8.835 - 128 K CA 56.508 - 128 K CB 31.578 - 129 E N 129.988 - 129 E HN 9.552 - 129 E CA 58.136 - 129 E CB 30.013 - 130 F N 109.773 - 130 F HN 7.317 - 130 F CA 56.399 - 130 F CB 39.261 - 131 T N 117.515 - 131 T HN 8.754 - 131 T CA 62.106 - 131 T CB 71.253 - 132 L N 129.028 - 132 L HN 9.361 - 132 L CA 54.104 - 132 L CB 37.416 - 133 E N 123.220 - 133 E HN 8.642 - 133 E CA 56.939 - 133 E CB 30.130 - 134 F N 123.768 - 134 F HN 9.120 - 134 F CA 58.627 - 134 F CB 40.295 - 135 S N 119.057 - 135 S HN 6.436 - 135 S CA 56.452 - 135 S CB 65.867 - 136 R N 122.811 - 136 R HN 9.079 - 136 R CA 58.334 - 136 R CB 30.135 - 137 D N 116.273 - 137 D HN 8.498 - 137 D CA 55.354 - 137 D CB 39.274 - 138 R N 116.577 - 138 R HN 7.283 - 138 R CA 54.272 - 138 R CB 32.684 - 140 S CA 57.354 - 140 S CB 65.183 - 141 M N 113.884 - 141 M HN 8.733 - 141 M CA 54.086 - 141 M CB 36.205 - 142 S N 111.600 - 142 S HN 8.438 - 142 S CA 57.495 - 142 S CB 67.829 - 143 V N 109.349 - 143 V HN 8.625 - 143 V CA 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VRKSKGKYAY LLESTMNEYI -DATA SEQUENCE EQRKPCDTMK VGGNLDSKGY GIATPKGSSL GNAVNLAVLK LNEQGLLDKL -DATA SEQUENCE KNKWWYDKGE CGS - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 5 T C 173.880 - 5 T HN 8.524 - 5 T CA 63.227 - 5 T CB 69.247 - 5 T N 121.700 - 6 V C 174.740 - 6 V HN 8.814 - 6 V CA 62.477 - 6 V CB 32.827 - 6 V N 130.040 - 7 V C 175.900 - 7 V HN 9.924 - 7 V CA 63.607 - 7 V CB 32.467 - 7 V N 130.820 - 8 V C 176.380 - 8 V HN 8.784 - 8 V CA 59.557 - 8 V CB 33.287 - 8 V N 131.280 - 9 T C 171.480 - 9 T HN 9.114 - 9 T CA 59.957 - 9 T CB 68.647 - 9 T N 124.940 - 10 T C 169.960 - 10 T HN 7.964 - 10 T CA 61.237 - 10 T CB 68.847 - 10 T N 124.560 - 11 I C 172.200 - 11 I HN 7.944 - 11 I CA 58.867 - 11 I CB 42.987 - 11 I N 120.200 - 12 L C 174.860 - 12 L HN 7.964 - 12 L CA 55.097 - 12 L CB 39.627 - 12 L N 124.890 - 13 E C 176.560 - 13 E HN 7.914 - 13 E CA 54.857 - 13 E CB 33.637 - 13 E N 128.800 - 14 S C 170.800 - 14 S HN 9.674 - 14 S CA 58.757 - 14 S CB 62.707 - 14 S N 132.050 - 15 P C 173.870 - 15 P CA 63.747 - 15 P CB 33.047 - 16 Y C 176.930 - 16 Y HN 8.384 - 16 Y CA 62.367 - 16 Y CB 37.767 - 16 Y N 124.890 - 17 V C 174.080 - 17 V HN 8.074 - 17 V CA 64.017 - 17 V CB 34.317 - 17 V N 118.280 - 18 M C 175.190 - 18 M HN 9.464 - 18 M CA 53.637 - 18 M CB 36.117 - 18 M N 126.170 - 19 M C 177.770 - 19 M HN 8.884 - 19 M CA 54.827 - 19 M CB 31.147 - 19 M N 120.280 - 20 K C 177.700 - 20 K HN 8.654 - 20 K CA 57.357 - 20 K CB 34.017 - 20 K N 126.610 - 23 H C 175.550 - 23 H HN 7.764 - 23 H CA 58.677 - 23 H CB 28.867 - 23 H N 115.490 - 26 L C 175.020 - 26 L HN 7.584 - 26 L CA 53.497 - 26 L CB 44.087 - 26 L N 122.180 - 27 E C 177.070 - 27 E HN 8.464 - 27 E CA 54.417 - 27 E CB 33.127 - 27 E N 118.420 - 28 G C 177.280 - 28 G HN 8.954 - 28 G CA 46.417 - 28 G N 109.730 - 29 N C 176.310 - 29 N HN 9.624 - 29 N CA 55.437 - 29 N CB 37.517 - 29 N N 125.540 - 30 E C 176.200 - 30 E HN 7.964 - 30 E CA 57.467 - 30 E CB 29.567 - 30 E N 116.530 - 31 R C 174.370 - 31 R HN 7.004 - 31 R CA 58.617 - 31 R CB 31.247 - 31 R N 114.810 - 32 Y C 173.980 - 32 Y HN 6.994 - 32 Y CA 55.797 - 32 Y CB 42.887 - 32 Y N 114.300 - 33 E C 172.950 - 33 E HN 9.324 - 33 E CA 53.857 - 33 E CB 33.197 - 33 E N 116.330 - 34 G C 174.330 - 34 G HN 8.394 - 34 G CA 42.367 - 34 G N 109.320 - 35 Y C 178.280 - 35 Y HN 7.474 - 35 Y CA 62.907 - 35 Y CB 40.107 - 35 Y N 119.470 - 36 C C 175.500 - 36 C HN 10.334 - 36 C CA 64.157 - 36 C CB 27.667 - 36 C N 114.500 - 37 V C 178.680 - 37 V HN 6.794 - 37 V CA 66.507 - 37 V CB 31.017 - 37 V N 124.190 - 38 D C 179.200 - 38 D HN 8.214 - 38 D CA 57.327 - 38 D CB 41.247 - 38 D N 123.240 - 39 L C 177.840 - 39 L HN 8.434 - 39 L CA 57.817 - 39 L CB 41.987 - 39 L N 120.740 - 40 A C 177.870 - 40 A HN 8.114 - 40 A CA 55.547 - 40 A CB 17.547 - 40 A N 120.670 - 41 A C 181.440 - 41 A HN 7.374 - 41 A CA 55.367 - 41 A CB 18.077 - 41 A N 118.700 - 42 E C 180.160 - 42 E HN 7.794 - 42 E CA 58.597 - 42 E CB 29.787 - 42 E N 118.300 - 44 A C 180.120 - 44 A HN 8.344 - 44 A CA 55.567 - 44 A CB 20.297 - 44 A N 123.480 - 45 K C 179.180 - 45 K HN 7.684 - 45 K CA 58.927 - 45 K CB 32.217 - 45 K N 118.150 - 46 H C 177.200 - 46 H HN 7.764 - 46 H CA 59.627 - 46 H CB 30.387 - 46 H N 117.280 - 47 C C 175.230 - 47 C HN 8.214 - 47 C CA 60.687 - 47 C CB 29.947 - 47 C N 114.740 - 48 G C 174.000 - 48 G HN 8.034 - 48 G CA 46.717 - 48 G N 109.810 - 49 F C 174.800 - 49 F HN 7.244 - 49 F CA 54.487 - 49 F CB 41.197 - 49 F N 114.550 - 50 K C 176.480 - 50 K HN 8.944 - 50 K CA 55.217 - 50 K CB 33.787 - 50 K N 121.920 - 51 Y C 173.950 - 51 Y HN 8.544 - 51 Y CA 55.827 - 51 Y CB 42.527 - 51 Y N 117.620 - 52 K C 175.560 - 52 K HN 8.944 - 52 K CA 54.477 - 52 K CB 35.697 - 52 K N 122.880 - 53 L C 176.230 - 53 L HN 8.894 - 53 L CA 55.317 - 53 L CB 42.387 - 53 L N 125.900 - 54 T C 171.110 - 54 T HN 8.814 - 54 T CA 60.147 - 54 T CB 71.487 - 54 T N 120.070 - 55 I C 176.760 - 55 I HN 8.234 - 55 I CA 57.517 - 55 I CB 34.987 - 55 I N 123.430 - 56 V C 177.510 - 56 V HN 8.914 - 56 V CA 61.287 - 56 V CB 30.887 - 56 V N 131.260 - 57 G C 175.510 - 57 G HN 9.054 - 57 G CA 48.297 - 57 G N 119.180 - 58 D C 178.310 - 58 D HN 7.984 - 58 D CA 52.587 - 58 D CB 40.927 - 58 D N 117.320 - 59 G C 173.840 - 59 G HN 7.524 - 59 G CA 46.467 - 59 G N 106.300 - 60 K C 175.540 - 60 K HN 7.954 - 60 K CA 55.167 - 60 K CB 35.397 - 60 K N 120.390 - 61 Y C 177.890 - 61 Y HN 8.514 - 61 Y CA 62.287 - 61 Y CB 38.987 - 61 Y N 119.840 - 62 G C 172.870 - 62 G HN 8.024 - 62 G CA 46.997 - 62 G N 103.080 - 63 A C 174.170 - 63 A HN 9.184 - 63 A CA 51.397 - 63 A CB 22.667 - 63 A N 133.930 - 64 R C 175.950 - 64 R HN 7.804 - 64 R CA 54.097 - 64 R CB 30.187 - 64 R N 122.950 - 70 I C 178.050 - 70 I HN 7.434 - 70 I CA 60.247 - 70 I CB 38.847 - 70 I N 120.120 - 71 W C 175.530 - 71 W HN 8.744 - 71 W CA 58.137 - 71 W CB 30.747 - 71 W N 130.000 - 72 N C 176.540 - 72 N HN 8.304 - 72 N CA 50.277 - 72 N CB 39.917 - 72 N N 121.170 - 73 G C 176.700 - 73 G HN 10.154 - 73 G CA 46.517 - 73 G N 107.350 - 74 M C 178.040 - 74 M HN 7.784 - 74 M CA 59.397 - 74 M CB 34.867 - 74 M N 124.400 - 75 V C 177.300 - 75 V HN 7.564 - 75 V CA 67.357 - 75 V CB 31.567 - 75 V N 115.060 - 76 G C 174.380 - 76 G HN 7.884 - 76 G CA 47.267 - 76 G N 106.970 - 77 E C 178.800 - 77 E HN 7.724 - 77 E CA 60.587 - 77 E CB 28.787 - 77 E N 119.460 - 78 L C 179.250 - 78 L HN 7.364 - 78 L CA 56.917 - 78 L CB 42.397 - 78 L N 117.280 - 79 V C 178.500 - 79 V HN 8.224 - 79 V CA 65.777 - 79 V CB 32.027 - 79 V N 120.200 - 80 Y C 177.140 - 80 Y HN 8.274 - 80 Y CA 56.737 - 80 Y CB 36.577 - 80 Y N 115.440 - 81 G C 175.200 - 81 G HN 7.314 - 81 G CA 47.317 - 81 G N 107.280 - 82 K C 175.780 - 82 K HN 8.704 - 82 K CA 56.277 - 82 K CB 32.827 - 82 K N 119.130 - 83 A C 174.550 - 83 A HN 7.534 - 83 A CA 50.747 - 83 A CB 22.267 - 83 A N 119.980 - 84 D C 175.150 - 84 D HN 8.784 - 84 D CA 56.267 - 84 D CB 44.217 - 84 D N 118.450 - 85 I C 172.350 - 85 I HN 7.694 - 85 I CA 59.457 - 85 I CB 40.677 - 85 I N 114.900 - 86 A C 177.680 - 86 A HN 9.474 - 86 A CA 50.487 - 86 A CB 21.787 - 86 A N 129.270 - 87 I C 172.300 - 87 I HN 7.444 - 87 I CA 61.957 - 87 I CB 37.167 - 87 I N 123.710 - 88 A C 174.330 - 88 A HN 9.314 - 88 A CA 51.137 - 88 A CB 21.927 - 88 A N 131.570 - 89 P C 171.550 - 89 P CA 60.367 - 89 P CB 26.157 - 90 L C 174.740 - 90 L HN 7.894 - 90 L CA 53.147 - 90 L CB 44.597 - 90 L N 126.690 - 91 T C 173.650 - 91 T HN 9.314 - 91 T CA 63.697 - 91 T CB 68.847 - 91 T N 125.110 - 92 I C 175.770 - 92 I HN 8.244 - 92 I CA 62.547 - 92 I CB 37.167 - 92 I N 128.410 - 93 T C 173.960 - 93 T HN 6.444 - 93 T CA 58.117 - 93 T CB 72.067 - 93 T N 117.670 - 94 L C 180.170 - 94 L HN 8.634 - 94 L CA 55.347 - 94 L CB 41.577 - 94 L N 124.930 - 96 R C 178.050 - 96 R HN 7.534 - 96 R CA 59.177 - 96 R CB 31.347 - 96 R N 119.030 - 97 E C 176.800 - 97 E HN 8.404 - 97 E CA 57.877 - 97 E CB 29.377 - 97 E N 119.890 - 98 E C 178.330 - 98 E HN 7.304 - 98 E CA 58.997 - 98 E CB 30.617 - 98 E N 116.290 - 99 V C 174.580 - 99 V HN 7.694 - 99 V CA 61.467 - 99 V CB 34.177 - 99 V N 107.290 - 100 I C 172.580 - 100 I HN 8.104 - 100 I CA 60.167 - 100 I CB 41.267 - 100 I N 118.520 - 101 D C 175.450 - 101 D HN 8.494 - 101 D CA 52.817 - 101 D CB 42.967 - 101 D N 118.510 - 102 F C 176.870 - 102 F HN 8.774 - 102 F CA 56.747 - 102 F CB 43.857 - 102 F N 117.120 - 103 S C 175.130 - 103 S HN 8.854 - 103 S CA 58.397 - 103 S CB 67.257 - 103 S N 116.240 - 104 K CA 54.917 - 104 K HN 8.594 - 104 K CB 31.017 - 104 K N 119.450 - 105 P C 177.900 - 105 P CA 62.597 - 105 P CB 32.087 - 106 F C 173.900 - 106 F HN 8.434 - 106 F CA 55.307 - 106 F CB 40.027 - 106 F N 115.860 - 107 M C 173.120 - 107 M HN 6.914 - 107 M CA 56.317 - 107 M CB 36.647 - 107 M N 120.330 - 108 S C 172.700 - 108 S HN 8.224 - 108 S CA 57.467 - 108 S CB 64.797 - 108 S N 120.080 - 109 L C 174.300 - 109 L HN 8.214 - 109 L CA 55.087 - 109 L CB 41.477 - 109 L N 119.870 - 110 G C 172.900 - 110 G HN 8.024 - 110 G CA 45.227 - 110 G N 105.460 - 111 I C 173.350 - 111 I HN 9.384 - 111 I CA 64.657 - 111 I CB 37.867 - 111 I N 124.860 - 112 S C 170.850 - 112 S HN 9.014 - 112 S CA 56.927 - 112 S CB 68.837 - 112 S N 122.480 - 113 I C 175.250 - 113 I HN 8.444 - 113 I CA 61.147 - 113 I CB 39.667 - 113 I N 118.780 - 114 M C 174.700 - 114 M HN 9.584 - 114 M CA 54.497 - 114 M CB 37.387 - 114 M N 131.020 - 115 I C 175.950 - 115 I HN 8.534 - 115 I CA 58.377 - 115 I CB 42.027 - 115 I N 117.410 - 116 K C 177.940 - 116 K HN 8.824 - 116 K CA 55.467 - 116 K CB 33.047 - 116 K N 123.180 - 117 K C 176.960 - 117 K HN 8.784 - 117 K CA 60.137 - 117 K CB 32.287 - 117 K N 130.930 - 118 G C 174.830 - 118 G HN 8.854 - 118 G CA 44.677 - 118 G N 113.510 - 123 S C 174.040 - 123 S CA 56.727 - 123 S CB 66.697 - 124 A C 178.470 - 124 A HN 9.384 - 124 A CA 55.207 - 124 A CB 17.597 - 124 A N 124.010 - 125 E C 179.880 - 125 E HN 8.694 - 125 E CA 60.077 - 125 E CB 28.617 - 125 E N 118.520 - 126 D C 179.420 - 126 D HN 8.044 - 126 D CA 57.317 - 126 D CB 41.207 - 126 D N 120.210 - 127 L C 178.920 - 127 L CA 57.497 - 127 L CB 40.577 - 133 I C 176.140 - 133 I HN 9.854 - 133 I CA 60.917 - 133 I CB 38.047 - 133 I N 122.780 - 134 A C 175.310 - 134 A HN 8.024 - 134 A CA 51.527 - 134 A CB 21.247 - 134 A N 130.790 - 135 Y C 172.920 - 135 Y HN 6.484 - 135 Y CA 54.547 - 135 Y CB 39.227 - 135 Y N 112.320 - 136 G C 171.130 - 136 G HN 6.804 - 136 G CA 44.857 - 136 G N 101.370 - 137 T CA 60.587 - 137 T HN 6.474 - 137 T CB 72.567 - 137 T N 105.350 - 138 L C 180.190 - 138 L CA 55.947 - 138 L CB 42.267 - 139 D C 177.250 - 139 D HN 9.614 - 139 D CA 55.467 - 139 D CB 42.017 - 139 D N 128.600 - 140 S C 172.400 - 140 S HN 7.924 - 140 S CA 59.167 - 140 S CB 61.497 - 140 S N 111.940 - 141 G C 175.060 - 141 G HN 7.014 - 141 G CA 44.287 - 141 G N 104.900 - 142 S C 178.580 - 142 S HN 9.514 - 142 S CA 61.137 - 142 S CB 63.907 - 142 S N 117.060 - 143 T C 176.110 - 143 T HN 9.174 - 143 T CA 68.077 - 143 T CB 66.187 - 143 T N 129.690 - 144 K C 178.440 - 144 K HN 9.744 - 144 K CA 61.257 - 144 K CB 32.567 - 144 K N 125.190 - 145 E C 177.920 - 145 E HN 7.144 - 145 E CA 58.197 - 145 E CB 30.017 - 145 E N 114.660 - 146 F C 177.920 - 146 F HN 8.084 - 146 F CA 60.937 - 146 F CB 38.567 - 146 F N 120.840 - 147 F C 175.740 - 147 F HN 7.444 - 147 F CA 63.397 - 147 F CB 40.207 - 147 F N 117.030 - 148 R C 177.030 - 148 R HN 7.554 - 148 R CA 57.957 - 148 R CB 29.847 - 148 R N 119.660 - 154 V C 176.580 - 154 V HN 8.154 - 154 V CA 66.127 - 154 V CB 31.447 - 154 V N 117.140 - 155 F C 178.140 - 155 F HN 6.384 - 155 F CA 57.697 - 155 F CB 35.897 - 155 F N 120.600 - 156 D C 179.440 - 156 D HN 8.894 - 156 D CA 57.047 - 156 D CB 41.447 - 156 D N 122.890 - 157 K C 180.200 - 157 K HN 8.544 - 157 K CA 59.957 - 157 K CB 32.147 - 157 K N 123.170 - 158 M C 178.450 - 158 M HN 8.194 - 158 M CA 58.847 - 158 M CB 34.357 - 158 M N 119.720 - 159 W C 176.570 - 159 W HN 9.384 - 159 W CA 59.797 - 159 W CB 30.767 - 159 W N 122.730 - 160 T C 176.640 - 160 T HN 8.754 - 160 T CA 67.077 - 160 T CB 68.857 - 160 T N 114.550 - 161 Y C 177.360 - 161 Y HN 7.754 - 161 Y CA 60.967 - 161 Y CB 37.597 - 161 Y N 122.020 - 162 M C 177.770 - 162 M HN 8.674 - 162 M CA 59.817 - 162 M CB 34.297 - 162 M N 120.700 - 163 R C 177.010 - 163 R HN 8.424 - 163 R CA 58.017 - 163 R CB 28.467 - 163 R N 114.770 - 164 S C 173.910 - 164 S HN 6.814 - 164 S CA 57.897 - 164 S CB 65.007 - 164 S N 112.200 - 165 A C 176.770 - 165 A HN 6.914 - 165 A CA 53.637 - 165 A CB 18.847 - 165 A N 127.200 - 166 E C 174.900 - 166 E HN 8.194 - 166 E CA 53.327 - 166 E CB 32.647 - 166 E N 122.720 - 169 V C 175.020 - 169 V CA 61.927 - 169 V CB 31.877 - 170 F C 176.120 - 170 F HN 7.954 - 170 F CA 57.787 - 170 F CB 40.147 - 170 F N 122.310 - 171 V C 175.980 - 171 V HN 8.104 - 171 V CA 59.257 - 171 V CB 35.037 - 171 V N 112.870 - 172 R C 177.950 - 172 R HN 8.904 - 172 R CA 58.257 - 172 R CB 31.697 - 172 R N 119.630 - 173 T C 174.220 - 173 T HN 7.314 - 173 T CA 59.327 - 173 T CB 73.797 - 173 T N 106.990 - 174 T C 176.910 - 174 T HN 9.354 - 174 T CA 65.927 - 174 T CB 68.337 - 174 T N 122.530 - 175 A C 180.760 - 175 A HN 8.754 - 175 A CA 55.267 - 175 A CB 18.047 - 175 A N 121.940 - 176 E C 179.600 - 176 E HN 8.064 - 176 E CA 59.167 - 176 E CB 30.237 - 176 E N 120.840 - 177 G C 174.510 - 177 G HN 7.874 - 177 G CA 47.447 - 177 G N 110.720 - 178 V C 178.330 - 178 V HN 8.344 - 178 V CA 66.007 - 178 V CB 31.947 - 178 V N 121.770 - 179 A C 179.900 - 179 A HN 8.214 - 179 A CA 55.037 - 179 A CB 17.877 - 179 A N 121.710 - 180 R C 180.230 - 180 R HN 7.914 - 180 R CA 59.787 - 180 R CB 29.767 - 180 R N 120.210 - 181 V C 179.600 - 181 V HN 8.284 - 181 V CA 66.607 - 181 V CB 32.107 - 181 V N 123.250 - 182 R C 179.710 - 182 R HN 8.264 - 182 R CA 60.807 - 182 R CB 30.277 - 182 R N 118.370 - 183 K C 178.140 - 183 K HN 8.714 - 183 K CA 57.707 - 183 K CB 32.767 - 183 K N 119.150 - 184 S C 176.360 - 184 S HN 7.614 - 184 S CA 59.847 - 184 S CB 64.167 - 184 S N 112.920 - 185 K C 175.680 - 185 K HN 8.664 - 185 K CA 57.867 - 185 K CB 29.847 - 185 K N 119.820 - 186 G C 175.110 - 186 G HN 8.264 - 186 G CA 45.577 - 186 G N 105.150 - 187 K C 175.180 - 187 K HN 7.454 - 187 K CA 55.677 - 187 K CB 31.047 - 187 K N 116.150 - 188 Y C 173.280 - 188 Y HN 7.764 - 188 Y CA 57.617 - 188 Y CB 42.257 - 188 Y N 122.550 - 189 A C 172.700 - 189 A HN 8.844 - 189 A CA 50.317 - 189 A CB 21.567 - 189 A N 134.250 - 190 Y C 173.400 - 190 Y HN 8.404 - 190 Y CA 54.787 - 190 Y CB 43.467 - 190 Y N 120.430 - 191 L C 173.870 - 191 L HN 8.184 - 191 L CA 53.407 - 191 L CB 40.927 - 191 L N 129.960 - 192 L C 176.010 - 192 L HN 8.534 - 192 L CA 54.187 - 192 L CB 41.757 - 192 L N 122.000 - 193 E C 179.290 - 193 E HN 10.044 - 193 E CA 57.487 - 193 E CB 29.257 - 193 E N 124.940 - 194 S C 174.970 - 194 S HN 9.904 - 194 S CA 62.477 - 194 S CB 61.847 - 194 S N 120.830 - 195 T C 177.930 - 195 T HN 7.454 - 195 T CA 62.677 - 195 T CB 67.657 - 195 T N 112.080 - 196 M C 177.420 - 196 M HN 7.384 - 196 M CA 60.377 - 196 M CB 32.937 - 196 M N 122.620 - 197 N C 177.040 - 197 N HN 8.304 - 197 N CA 56.167 - 197 N CB 40.037 - 197 N N 119.030 - 198 E C 178.650 - 198 E HN 9.094 - 198 E CA 58.997 - 198 E CB 29.917 - 198 E N 116.410 - 199 Y C 177.100 - 199 Y HN 7.384 - 199 Y CA 61.707 - 199 Y CB 38.227 - 199 Y N 118.140 - 200 I C 179.220 - 200 I HN 7.844 - 200 I CA 62.927 - 200 I CB 37.577 - 200 I N 119.630 - 201 E C 176.330 - 201 E HN 8.374 - 201 E CA 58.507 - 201 E CB 29.767 - 201 E N 119.720 - 202 Q C 174.710 - 202 Q HN 7.034 - 202 Q CA 54.817 - 202 Q CB 28.867 - 202 Q N 112.620 - 203 R C 176.550 - 203 R HN 7.584 - 203 R CA 53.487 - 203 R CB 32.747 - 203 R N 120.560 - 204 K C 176.440 - 204 K HN 9.204 - 204 K CA 56.317 - 204 K CB 31.357 - 204 K N 123.660 - 206 C C 175.850 - 206 C CA 56.297 - 207 D C 176.400 - 207 D HN 8.784 - 207 D CA 53.377 - 207 D CB 41.477 - 207 D N 117.460 - 208 T C 173.300 - 208 T HN 7.904 - 208 T CA 60.087 - 208 T CB 72.767 - 208 T N 111.590 - 209 M C 173.230 - 209 M HN 9.044 - 209 M CA 54.827 - 209 M CB 37.077 - 209 M N 116.650 - 210 K C 176.720 - 210 K HN 8.284 - 210 K CA 54.727 - 210 K CB 33.417 - 210 K N 124.870 - 211 V C 175.810 - 211 V HN 8.044 - 211 V CA 59.907 - 211 V CB 34.577 - 211 V N 122.780 - 212 G C 174.150 - 212 G HN 8.684 - 212 G CA 45.177 - 212 G N 113.570 - 213 G C 174.180 - 213 G HN 8.194 - 213 G CA 43.997 - 213 G N 107.540 - 214 N C 177.790 - 214 N HN 8.654 - 214 N CA 52.107 - 214 N CB 38.097 - 214 N N 120.730 - 216 D C 174.230 - 216 D HN 7.514 - 216 D CA 52.337 - 216 D CB 40.947 - 216 D N 117.010 - 217 S C 173.120 - 217 S HN 7.814 - 217 S CA 57.607 - 217 S CB 64.057 - 217 S N 111.580 - 218 K C 173.670 - 218 K HN 9.084 - 218 K CA 55.217 - 218 K CB 33.747 - 218 K N 126.290 - 219 G C 172.020 - 219 G HN 7.894 - 219 G CA 44.667 - 219 G N 106.690 - 220 Y C 172.020 - 220 Y HN 7.224 - 220 Y CA 52.967 - 220 Y CB 40.327 - 220 Y N 117.640 - 221 G C 172.750 - 221 G HN 8.274 - 221 G CA 44.027 - 221 G N 105.050 - 223 A C 175.310 - 223 A HN 8.044 - 223 A CA 50.047 - 223 A CB 24.227 - 223 A N 131.020 - 224 T C 170.800 - 224 T HN 8.794 - 224 T CA 57.837 - 224 T CB 69.507 - 224 T N 112.110 - 225 P C 176.900 - 225 P CA 62.377 - 225 P CB 31.597 - 226 K C 179.010 - 226 K HN 8.744 - 226 K CA 57.157 - 226 K CB 31.087 - 226 K N 122.920 - 230 L C 177.980 - 230 L HN 8.404 - 230 L CA 56.117 - 230 L CB 42.967 - 230 L N 123.010 - 231 G C 176.260 - 231 G HN 7.444 - 231 G CA 48.207 - 231 G N 104.140 - 232 N C 177.200 - 232 N HN 8.474 - 232 N CA 56.927 - 232 N CB 38.747 - 232 N N 121.500 - 233 A C 180.900 - 233 A HN 8.034 - 233 A CA 55.207 - 233 A CB 18.357 - 233 A N 122.730 - 234 V C 177.360 - 234 V HN 8.484 - 234 V CA 65.987 - 234 V CB 31.497 - 234 V N 117.270 - 235 N C 177.560 - 235 N HN 8.034 - 235 N CA 57.217 - 235 N CB 39.017 - 235 N N 120.100 - 236 L C 179.680 - 236 L HN 7.904 - 236 L CA 57.937 - 236 L CB 41.127 - 236 L N 118.480 - 237 A C 178.820 - 237 A HN 7.924 - 237 A CA 55.157 - 237 A CB 18.957 - 237 A N 121.530 - 238 V C 177.770 - 238 V HN 8.354 - 238 V CA 68.077 - 238 V CB 31.587 - 238 V N 119.210 - 239 L C 180.230 - 239 L HN 8.004 - 239 L CA 58.417 - 239 L CB 41.397 - 239 L N 119.800 - 240 K C 178.970 - 240 K HN 8.064 - 240 K CA 58.467 - 240 K CB 31.197 - 240 K N 121.290 - 241 L C 180.210 - 241 L HN 8.614 - 241 L CA 57.877 - 241 L CB 41.067 - 241 L N 119.890 - 242 N C 179.550 - 242 N HN 8.564 - 242 N CA 56.367 - 242 N CB 39.447 - 242 N N 118.420 - 243 E C 178.470 - 243 E HN 8.464 - 243 E CA 59.407 - 243 E CB 29.637 - 243 E N 122.840 - 244 Q C 176.750 - 244 Q HN 8.164 - 244 Q CA 56.357 - 244 Q CB 29.787 - 244 Q N 115.320 - 245 G C 176.060 - 245 G HN 7.994 - 245 G CA 45.697 - 245 G N 108.110 - 246 L C 179.040 - 246 L HN 7.944 - 246 L CA 57.477 - 246 L CB 42.067 - 246 L N 121.570 - 247 L C 180.580 - 247 L HN 7.434 - 247 L CA 58.327 - 247 L CB 38.797 - 247 L N 117.170 - 248 D C 178.420 - 248 D HN 7.924 - 248 D CA 57.597 - 248 D CB 40.897 - 248 D N 121.780 - 249 K C 180.280 - 249 K HN 7.694 - 249 K CA 60.017 - 249 K CB 32.497 - 249 K N 120.900 - 250 L C 179.670 - 250 L HN 8.634 - 250 L CA 57.867 - 250 L CB 43.077 - 250 L N 120.520 - 251 K C 178.800 - 251 K HN 8.294 - 251 K CA 59.787 - 251 K CB 31.557 - 251 K N 122.410 - 252 N C 177.020 - 252 N HN 8.304 - 252 N CA 56.807 - 252 N CB 38.427 - 252 N N 118.560 - 253 K C 178.050 - 253 K HN 8.134 - 253 K CA 59.237 - 253 K CB 33.317 - 253 K N 119.710 - 254 W C 175.700 - 254 W HN 7.824 - 254 W CA 58.917 - 254 W CB 30.917 - 254 W N 116.090 - 255 W C 177.180 - 255 W HN 9.034 - 255 W CA 61.077 - 255 W CB 30.647 - 255 W N 121.020 - 256 Y C 176.850 - 256 Y HN 7.324 - 256 Y CA 59.177 - 256 Y CB 38.947 - 256 Y N 119.190 - -S2 -5 0.807747352232 T -6 0.818845949046 V -7 0.848668609613 V -8 0.87921724251 V -9 0.908497370728 T -10 0.916672772113 T -11 0.912186851384 I -12 0.896874541444 L -13 0.887772345452 E -14 0.888117060182 S -15 0.886236744889 P -16 0.887621185758 Y -17 0.876192038795 V -18 0.863412416775 M -19 0.832731079608 M -20 0.816579970583 K -23 0.870566045189 H -26 0.876890436678 L -27 0.871183444898 E -28 0.866937021489 G -29 0.86402263591 N -30 0.869881740904 E -31 0.891564625045 R -32 0.910722129756 Y -33 0.920614621067 E -34 0.920620700173 G -35 0.926676400039 Y -36 0.934939827349 C -37 0.932660925142 V -38 0.91870592075 D -39 0.898313192263 L -40 0.8945471305 A -41 0.901076641887 A -42 0.909358231341 E -44 0.906320799832 A -45 0.904736998799 K -46 0.896031171442 H -47 0.875388934517 C -48 0.851253409528 G -49 0.851638054399 F -50 0.853905018227 K -51 0.864375859974 Y -52 0.861091593617 K -53 0.867510920141 L -54 0.878290813878 T -55 0.883830510139 I -56 0.880035352513 V -57 0.870283328977 G -58 0.847253891453 D -59 0.836942385493 G -60 0.833315868081 K -61 0.861261021271 Y -62 0.879275128844 G -63 0.891567504173 A -64 0.866584313786 R -70 0.806844233224 I -71 0.813998649126 W -72 0.847621155671 N -73 0.885020888606 G -74 0.900255423598 M -75 0.901764446292 V -76 0.89430815289 G -77 0.898667829333 E -78 0.889359979328 L -79 0.88304530618 V -80 0.853144924237 Y -81 0.851051333283 G -82 0.852417312528 K -83 0.885165862333 A -84 0.895527206047 D -85 0.902550161293 I -86 0.885039453487 A -87 0.891930370006 I -88 0.900871684055 A -89 0.924362470646 P -90 0.907247632517 L -91 0.892496144902 T -92 0.867833466464 I -93 0.869486652848 T -94 0.863288232181 L -96 0.867517735262 R -97 0.874653624221 E -98 0.891102442153 E -99 0.885787914275 V -100 0.879397449752 I -101 0.848163923698 D -102 0.829198827568 F -103 0.795110843832 S -104 0.797468094458 K -105 0.815936117508 P -106 0.857330818989 F -107 0.875484020772 M -108 0.851819888896 S -109 0.851211408334 L -110 0.861058355585 G -111 0.895537248436 I -112 0.900306850766 S -113 0.887489104587 I -114 0.877021882041 M -115 0.864361344603 I -116 0.841772266697 K -117 0.814800489898 K -118 0.765361268236 G -123 0.871963780948 S -124 0.895297297721 A -125 0.916821621391 E -126 0.919094194039 D -127 0.892311057643 L -133 0.823865966268 I -134 0.868928139073 A -135 0.913222508124 Y -136 0.916936096891 G -137 0.914941595859 T -138 0.903553472268 L -139 0.899705385246 D -140 0.891800954752 S -141 0.901650884097 G -142 0.916988191117 S -143 0.934537843162 T -144 0.9307741797 K -145 0.920357503376 E -146 0.903328095247 F -147 0.885992797176 F -148 0.852812992367 R -154 0.88276497013 V -155 0.908782892874 F -156 0.925193756004 D -157 0.917848830933 K -158 0.909120134915 M -159 0.896313223359 W -160 0.899374755336 T -161 0.889038993622 Y -162 0.881359629385 M -163 0.853591775286 R -164 0.829131458133 S -165 0.797612911431 A -166 0.772899562397 E -169 0.690709499042 V -170 0.730121075412 F -171 0.823808948983 V -172 0.875519204623 R -173 0.90889729606 T -174 0.91825738655 T -175 0.908703614367 A -176 0.895286205288 E -177 0.881450395523 G -178 0.88970759312 V -179 0.901736142693 A -180 0.919351021622 R -181 0.918110219896 V -182 0.90514923309 R -183 0.86959006793 K -184 0.842231038079 S -185 0.824045613845 K -186 0.823940425548 G -187 0.845818214736 K -188 0.876949172068 Y -189 0.912612576073 A -190 0.91446231183 Y -191 0.903085341299 L -192 0.89043641441 L -193 0.892224504679 E -194 0.898319548537 S -195 0.900355712811 T -196 0.900852381404 M -197 0.899477734746 N -198 0.900521701257 E -199 0.88765414229 Y -200 0.874701496665 I -201 0.862460708721 E -202 0.867033656936 Q -203 0.874046757313 R -204 0.882396237452 K -206 0.867645263587 C -207 0.864068888306 D -208 0.864424652678 T -209 0.864207325297 M -210 0.824356609777 K -211 0.793769949265 V -212 0.753026950766 G -213 0.763852558212 G -214 0.783699199099 N -216 0.839796853639 D -217 0.843212437175 S -218 0.868706430877 K -219 0.88500451997 G -220 0.912014988858 Y -221 0.906527649114 G -223 0.885952457173 A -224 0.854942125479 T -225 0.812541359981 P -226 0.778952463357 K -230 0.666409874976 L -231 0.828855280753 G -232 0.883805861016 N -233 0.89925440516 A -234 0.89675385929 V -235 0.896931847223 N -236 0.895858668476 L -237 0.897555768808 A -238 0.901646065884 V -239 0.903714584104 L -240 0.90345486889 K -241 0.902200159744 L -242 0.887066650636 N -243 0.845255043067 E -244 0.790040967051 Q -245 0.795117088199 G -246 0.837604413375 L -247 0.911549249545 L -248 0.92826207251 D -249 0.9216668912 K -250 0.906226121483 L -251 0.892441594574 K -252 0.874581112727 N -253 0.864736899788 K -254 0.850224884191 W -255 0.8535673271 W -256 0.849770384205 Y - -pH -5.00 diff --git a/train_model/shifts/5194.tab b/train_model/shifts/5194.tab deleted file mode 100644 index a3a6e89..0000000 --- a/train_model/shifts/5194.tab +++ /dev/null @@ -1,955 +0,0 @@ -REMARK SHIFT outlier: 110 G HA2, SPARTA prediction error 1.89768 ppm - -DATA SEQUENCE QEKLGDICFS LRYVPTAGKL TVVILEAKNL KKMDVGGLSD PYVKIHLMQN -DATA SEQUENCE GKRLKKKKTT IKKNTLNPYY NESFSFEVPF EQIQKVQVVV TVLDYDKIGK -DATA SEQUENCE NDAIGKVFVG YNSTGAELRH WSDMLANPRR PIAQWHTLQV EEEVDAMLAV -DATA SEQUENCE KK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 K N 123.788 - 3 K HN 8.429 - 3 K CA 56.088 - 3 K HA 4.333 - 3 K CB 32.157 - 3 K C 176.320 - 4 L N 124.665 - 4 L HN 8.644 - 4 L CA 56.013 - 4 L HA 4.310 - 4 L CB 43.171 - 4 L C 175.626 - 5 G N 102.130 - 5 G HN 7.203 - 5 G CA 44.300 - 5 G HA3 4.510 - 5 G HA2 3.650 - 5 G C 171.957 - 6 D N 116.687 - 6 D HN 8.564 - 6 D CA 53.091 - 6 D HA 5.874 - 6 D CB 45.884 - 6 D C 175.394 - 7 I N 118.813 - 7 I HN 9.981 - 7 I CA 58.773 - 7 I HA 5.330 - 7 I CB 43.584 - 7 I C 170.571 - 8 C N 128.719 - 8 C HN 8.981 - 8 C CA 56.303 - 8 C HA 4.610 - 8 C CB 25.921 - 8 C C 174.363 - 9 F N 121.431 - 9 F HN 7.710 - 9 F CA 54.635 - 9 F HA 5.490 - 9 F CB 42.900 - 9 F C 173.612 - 10 S N 116.272 - 10 S HN 9.959 - 10 S CA 54.936 - 10 S HA 5.971 - 10 S CB 66.282 - 10 S C 173.344 - 11 L N 121.640 - 11 L HN 8.340 - 11 L CA 52.948 - 11 L HA 5.218 - 11 L CB 46.805 - 11 L C 175.369 - 12 R N 120.564 - 12 R HN 8.295 - 12 R CA 54.794 - 12 R HA 4.817 - 12 R CB 34.588 - 12 R C 173.879 - 13 Y N 127.604 - 13 Y HN 9.448 - 13 Y CA 56.327 - 13 Y HA 5.595 - 13 Y CB 39.803 - 13 Y C 174.734 - 14 V N 127.664 - 14 V HN 7.544 - 14 V CA 58.520 - 14 V HA 4.350 - 14 V CB 32.480 - 14 V C 174.921 - 15 P CA 65.562 - 15 P HA 3.900 - 15 P CB 32.295 - 15 P C 178.600 - 16 T N 108.346 - 16 T HN 7.758 - 16 T CA 64.451 - 16 T HA 3.950 - 16 T CB 68.156 - 16 T C 175.336 - 17 A N 119.887 - 17 A HN 6.582 - 17 A CA 51.200 - 17 A HA 4.480 - 17 A CB 20.255 - 17 A C 177.510 - 18 G N 108.838 - 18 G HN 7.769 - 18 G CA 47.116 - 18 G HA3 3.860 - 18 G HA2 3.860 - 18 G C 174.489 - 19 K N 117.207 - 19 K HN 6.705 - 19 K CA 55.005 - 19 K HA 5.018 - 19 K CB 35.526 - 19 K C 174.349 - 20 L N 131.876 - 20 L HN 9.323 - 20 L CA 53.545 - 20 L HA 5.580 - 20 L CB 46.025 - 20 L C 175.221 - 21 T N 124.264 - 21 T HN 9.812 - 21 T CA 62.106 - 21 T HA 5.377 - 21 T CB 70.700 - 21 T C 174.081 - 22 V N 129.970 - 22 V HN 9.560 - 22 V CA 59.852 - 22 V HA 5.156 - 22 V CB 34.860 - 22 V C 174.986 - 23 V N 125.960 - 23 V HN 8.708 - 23 V CA 60.339 - 23 V HA 4.934 - 23 V CB 32.300 - 23 V C 178.059 - 24 I N 125.762 - 24 I HN 9.163 - 24 I CA 58.464 - 24 I HA 4.110 - 24 I CB 34.550 - 24 I C 175.600 - 25 L N 130.652 - 25 L HN 8.333 - 25 L CA 58.140 - 25 L HA 4.200 - 25 L CB 41.502 - 25 L C 175.751 - 26 E N 112.265 - 26 E HN 7.546 - 26 E CA 54.937 - 26 E HA 5.153 - 26 E CB 33.045 - 26 E C 172.742 - 27 A N 121.728 - 27 A HN 9.230 - 27 A CA 50.727 - 27 A HA 5.650 - 27 A CB 22.610 - 27 A C 174.965 - 28 K N 116.892 - 28 K HN 9.256 - 28 K CA 54.987 - 28 K HA 5.470 - 28 K CB 37.783 - 28 K C 174.684 - 29 N N 115.705 - 29 N HN 8.700 - 29 N CA 53.710 - 29 N HA 4.250 - 29 N CB 36.990 - 29 N C 174.281 - 30 L N 114.605 - 30 L HN 8.243 - 30 L CA 54.923 - 30 L HA 4.580 - 30 L CB 42.748 - 30 L C 177.133 - 31 K N 119.726 - 31 K HN 6.904 - 31 K CA 56.546 - 31 K HA 4.012 - 31 K CB 35.083 - 31 K C 175.858 - 32 K N 124.491 - 32 K HN 8.108 - 32 K CA 56.933 - 32 K HA 3.837 - 32 K CB 32.921 - 32 K C 177.240 - 39 S N 115.448 - 39 S HN 7.163 - 39 S CA 57.259 - 39 S HA 4.491 - 39 S CB 68.556 - 39 S C 170.526 - 40 D N 121.332 - 40 D HN 9.289 - 40 D CA 51.860 - 40 D HA 6.020 - 40 D CB 42.490 - 40 D C 173.991 - 41 P CA 62.942 - 41 P HA 5.755 - 41 P CB 32.786 - 41 P C 179.461 - 42 Y N 122.751 - 42 Y HN 9.219 - 42 Y CA 55.547 - 42 Y HA 4.848 - 42 Y CB 41.980 - 42 Y C 171.416 - 43 V N 120.590 - 43 V HN 8.622 - 43 V CA 60.081 - 43 V HA 4.932 - 43 V CB 33.549 - 43 V C 175.246 - 44 K N 125.017 - 44 K HN 9.060 - 44 K CA 54.647 - 44 K HA 4.880 - 44 K CB 35.998 - 44 K C 175.203 - 45 I N 123.183 - 45 I HN 8.672 - 45 I CA 60.077 - 45 I HA 4.800 - 45 I CB 41.288 - 45 I C 174.972 - 46 H N 123.369 - 46 H HN 9.130 - 46 H CA 54.064 - 46 H HA 5.460 - 46 H CB 34.334 - 46 H C 173.942 - 47 L N 124.573 - 47 L HN 8.380 - 47 L CA 53.392 - 47 L HA 4.851 - 47 L CB 44.025 - 47 L C 175.810 - 48 M N 125.305 - 48 M HN 9.264 - 48 M CA 53.597 - 48 M HA 5.430 - 48 M CB 35.907 - 48 M C 175.065 - 49 Q N 118.561 - 49 Q HN 8.518 - 49 Q CA 55.900 - 49 Q HA 4.467 - 49 Q CB 32.162 - 49 Q C 176.224 - 53 R N 123.524 - 53 R HN 8.696 - 53 R CA 56.391 - 53 R HA 4.403 - 53 R CB 29.652 - 53 R C 175.985 - 54 L N 126.825 - 54 L HN 9.122 - 54 L CA 56.210 - 54 L HA 4.414 - 54 L CB 43.091 - 54 L C 177.714 - 55 K N 115.450 - 55 K HN 7.461 - 55 K CA 54.460 - 55 K HA 4.760 - 55 K CB 37.159 - 55 K C 174.774 - 56 K N 121.591 - 56 K HN 8.526 - 56 K CA 55.000 - 56 K HA 5.359 - 56 K CB 35.390 - 56 K C 175.146 - 57 K N 121.960 - 57 K HN 8.910 - 57 K CA 53.512 - 57 K HA 4.770 - 57 K CB 37.835 - 57 K C 175.181 - 58 K N 118.768 - 58 K HN 8.398 - 58 K CA 55.021 - 58 K HA 5.390 - 58 K CB 36.509 - 58 K C 175.236 - 59 T N 110.742 - 59 T HN 8.705 - 59 T CA 60.943 - 59 T HA 4.970 - 59 T CB 73.145 - 59 T C 176.099 - 60 T N 110.101 - 60 T HN 9.521 - 60 T CA 62.773 - 60 T HA 4.290 - 60 T CB 70.868 - 60 T C 174.156 - 61 I N 119.223 - 61 I HN 8.082 - 61 I CA 61.069 - 61 I HA 4.331 - 61 I CB 40.121 - 61 I C 177.248 - 62 K N 127.408 - 62 K HN 7.989 - 62 K CA 52.097 - 62 K HA 4.710 - 62 K CB 31.702 - 62 K C 174.501 - 63 K N 118.475 - 63 K HN 8.035 - 63 K CA 55.312 - 63 K HA 4.760 - 63 K CB 33.632 - 63 K C 177.874 - 64 N N 122.993 - 64 N HN 9.757 - 64 N CA 53.800 - 64 N HA 4.300 - 64 N CB 38.180 - 64 N C 173.770 - 65 T N 112.050 - 65 T HN 8.690 - 65 T CA 60.574 - 65 T HA 4.678 - 65 T CB 68.633 - 65 T C 170.417 - 66 L N 121.971 - 66 L HN 8.581 - 66 L CA 52.692 - 66 L HA 4.570 - 66 L CB 40.529 - 66 L C 176.085 - 67 N N 115.618 - 67 N HN 8.600 - 67 N CA 50.980 - 67 N HA 5.620 - 67 N CB 40.960 - 67 N C 172.221 - 68 P CA 62.511 - 68 P HA 4.232 - 68 P CB 32.665 - 68 P C 173.961 - 69 Y N 120.650 - 69 Y HN 8.089 - 69 Y CA 57.670 - 69 Y HA 4.574 - 69 Y CB 40.541 - 69 Y C 174.830 - 70 Y N 122.219 - 70 Y HN 8.142 - 70 Y CA 59.065 - 70 Y HA 4.540 - 70 Y CB 40.394 - 70 Y C 175.686 - 71 N N 120.343 - 71 N HN 8.201 - 71 N CA 53.912 - 71 N HA 4.170 - 71 N CB 37.440 - 71 N C 173.989 - 72 E N 117.452 - 72 E HN 7.581 - 72 E CA 55.440 - 72 E HA 4.430 - 72 E CB 33.280 - 72 E C 173.541 - 73 S N 117.479 - 73 S HN 8.066 - 73 S CA 56.697 - 73 S HA 4.836 - 73 S CB 64.658 - 73 S C 173.355 - 74 F N 123.427 - 74 F HN 8.860 - 74 F CA 57.040 - 74 F HA 4.580 - 74 F CB 42.900 - 74 F C 173.960 - 75 S N 116.926 - 75 S HN 8.458 - 75 S CA 57.214 - 75 S HA 5.578 - 75 S CB 65.921 - 75 S C 172.650 - 76 F N 120.189 - 76 F HN 9.496 - 76 F CA 56.018 - 76 F HA 4.885 - 76 F CB 43.487 - 76 F C 174.903 - 77 E N 124.373 - 77 E HN 9.021 - 77 E CA 55.939 - 77 E HA 4.960 - 77 E CB 29.322 - 77 E C 175.993 - 78 V N 125.286 - 78 V HN 8.512 - 78 V CA 59.020 - 78 V HA 4.490 - 78 V CB 35.700 - 78 V C 172.301 - 79 P CA 62.634 - 79 P HA 4.634 - 79 P CB 32.933 - 79 P C 177.785 - 80 F N 125.683 - 80 F HN 9.288 - 80 F CA 60.833 - 80 F HA 4.760 - 80 F CB 38.893 - 80 F C 178.050 - 81 E N 116.361 - 81 E HN 9.172 - 81 E CA 58.787 - 81 E HA 3.970 - 81 E CB 28.653 - 81 E C 177.412 - 82 Q N 116.481 - 82 Q HN 8.120 - 82 Q CA 55.039 - 82 Q HA 4.364 - 82 Q CB 30.221 - 82 Q C 178.110 - 83 I N 120.481 - 83 I HN 7.182 - 83 I CA 61.087 - 83 I HA 3.990 - 83 I CB 38.513 - 83 I C 175.276 - 84 Q N 116.286 - 84 Q HN 8.118 - 84 Q CA 56.990 - 84 Q HA 4.540 - 84 Q CB 27.944 - 84 Q C 176.913 - 85 K N 114.985 - 85 K HN 7.793 - 85 K CA 55.024 - 85 K HA 4.090 - 85 K CB 33.544 - 85 K C 176.340 - 86 V N 113.392 - 86 V HN 6.982 - 86 V CA 60.502 - 86 V HA 4.870 - 86 V CB 34.087 - 86 V C 175.301 - 87 Q N 118.396 - 87 Q HN 8.552 - 87 Q CA 54.358 - 87 Q HA 4.615 - 87 Q CB 30.973 - 87 Q C 174.901 - 88 V N 121.990 - 88 V HN 8.377 - 88 V CA 61.546 - 88 V HA 4.373 - 88 V CB 32.170 - 88 V C 174.400 - 89 V N 127.696 - 89 V HN 9.022 - 89 V CA 61.146 - 89 V HA 4.362 - 89 V CB 33.124 - 89 V C 175.334 - 90 V N 130.085 - 90 V HN 9.144 - 90 V CA 61.186 - 90 V HA 4.587 - 90 V CB 33.532 - 90 V C 174.074 - 91 T N 122.204 - 91 T HN 8.793 - 91 T CA 61.354 - 91 T HA 4.820 - 91 T CB 70.568 - 91 T C 173.422 - 92 V N 125.396 - 92 V HN 8.712 - 92 V CA 61.063 - 92 V HA 4.653 - 92 V CB 32.010 - 92 V C 174.798 - 93 L N 127.909 - 93 L HN 9.003 - 93 L CA 55.152 - 93 L HA 4.890 - 93 L CB 44.804 - 93 L C 173.843 - 94 D N 116.654 - 94 D HN 8.360 - 94 D CA 51.901 - 94 D HA 4.781 - 94 D CB 44.018 - 94 D C 175.415 - 95 Y N 128.253 - 95 Y HN 9.520 - 95 Y CA 60.021 - 95 Y HA 4.471 - 95 Y CB 39.236 - 95 Y C 175.767 - 96 D N 130.803 - 96 D HN 7.500 - 96 D CA 53.168 - 96 D HA 4.732 - 96 D CB 42.323 - 96 D C 173.716 - 97 K N 120.318 - 97 K HN 8.117 - 97 K CA 57.571 - 97 K HA 3.930 - 97 K CB 33.445 - 97 K C 176.129 - 98 I N 117.498 - 98 I HN 7.779 - 98 I CA 60.939 - 98 I HA 4.160 - 98 I CB 38.609 - 98 I C 176.596 - 99 G N 113.408 - 99 G HN 8.323 - 99 G CA 44.439 - 99 G HA3 3.738 - 99 G HA2 4.192 - 99 G C 173.503 - 100 K N 121.422 - 100 K HN 8.147 - 100 K CA 56.122 - 100 K HA 4.320 - 100 K CB 33.416 - 100 K C 175.753 - 101 N N 123.464 - 101 N HN 8.580 - 101 N CA 52.091 - 101 N HA 5.070 - 101 N CB 39.971 - 101 N C 174.003 - 102 D N 123.216 - 102 D HN 8.900 - 102 D CA 53.930 - 102 D HA 4.703 - 102 D CB 43.000 - 102 D C 175.598 - 103 A N 124.331 - 103 A HN 8.920 - 103 A CA 52.546 - 103 A HA 4.308 - 103 A CB 17.865 - 103 A C 177.508 - 104 I N 122.995 - 104 I HN 9.462 - 104 I CA 64.487 - 104 I HA 3.926 - 104 I CB 38.789 - 104 I C 176.562 - 105 G N 99.180 - 105 G HN 7.378 - 105 G CA 46.133 - 105 G HA3 4.147 - 105 G HA2 3.960 - 105 G C 170.666 - 106 K N 120.162 - 106 K HN 9.686 - 106 K CA 55.006 - 106 K HA 5.600 - 106 K CB 39.028 - 106 K C 174.005 - 107 V N 117.161 - 107 V HN 8.967 - 107 V CA 60.720 - 107 V HA 4.710 - 107 V CB 35.450 - 107 V C 172.541 - 108 F N 121.330 - 108 F HN 8.590 - 108 F CA 55.350 - 108 F HA 5.750 - 108 F CB 44.400 - 108 F C 172.011 - 109 V N 108.900 - 109 V HN 8.360 - 109 V CA 58.100 - 109 V HA 4.160 - 109 V CB 35.100 - 109 V C 173.701 - 110 G N 104.400 - 110 G HN 5.890 - 110 G CA 41.900 - 110 G HA3 3.570 - 111 Y N 126.100 - 111 Y HN 8.240 - 111 Y CA 59.600 - 111 Y HA 4.120 - 111 Y CB 38.000 - 111 Y C 175.751 - 112 N CA 53.800 - 112 N HA 4.230 - 112 N CB 36.900 - 113 S CA 58.600 - 113 S HA 4.130 - 113 S CB 64.860 - 113 S C 173.035 - 114 T N 106.570 - 114 T HN 7.780 - 114 T CA 60.032 - 114 T HA 4.810 - 114 T CB 72.685 - 114 T C 176.422 - 115 G N 108.575 - 115 G HN 8.861 - 115 G CA 47.078 - 115 G HA3 3.862 - 115 G HA2 4.070 - 115 G C 176.354 - 116 A N 129.579 - 116 A HN 9.343 - 116 A CA 54.240 - 116 A HA 4.182 - 116 A CB 18.156 - 116 A C 180.135 - 117 E N 121.733 - 117 E HN 8.222 - 117 E CA 62.452 - 117 E HA 4.184 - 117 E CB 29.777 - 117 E C 176.455 - 118 L N 122.885 - 118 L HN 6.640 - 118 L CA 56.810 - 118 L HA 4.253 - 118 L CB 40.250 - 118 L C 180.043 - 119 R N 120.062 - 119 R HN 8.191 - 119 R CA 59.190 - 119 R HA 4.040 - 119 R CB 30.002 - 119 R C 177.695 - 120 H N 118.280 - 120 H HN 7.597 - 120 H CA 57.354 - 120 H HA 4.640 - 120 H CB 32.875 - 120 H C 177.656 - 121 W N 118.741 - 121 W HN 7.702 - 121 W CA 60.159 - 121 W HA 4.120 - 121 W CB 30.776 - 121 W C 177.342 - 122 S N 113.200 - 122 S HN 9.106 - 122 S CA 61.900 - 122 S HA 4.110 - 122 S CB 62.700 - 122 S C 177.901 - 123 D N 124.070 - 123 D HN 8.920 - 123 D CA 57.575 - 123 D HA 4.460 - 123 D CB 40.047 - 123 D C 179.301 - 124 M N 121.975 - 124 M HN 8.012 - 124 M CA 59.200 - 124 M HA 4.000 - 124 M CB 32.210 - 124 M C 179.331 - 125 L N 118.563 - 125 L HN 7.651 - 125 L CA 56.805 - 125 L HA 3.970 - 125 L CB 41.568 - 125 L C 178.649 - 126 A N 118.723 - 126 A HN 7.916 - 126 A CA 52.723 - 126 A HA 4.320 - 126 A CB 19.412 - 126 A C 177.222 - 127 N N 116.007 - 127 N HN 7.228 - 127 N CA 50.960 - 127 N HA 5.220 - 127 N CB 40.700 - 127 N C 171.101 - 128 P CA 63.901 - 128 P HA 4.730 - 128 P CB 32.238 - 128 P C 177.817 - 129 R N 111.807 - 129 R HN 8.381 - 129 R CA 58.720 - 129 R HA 3.570 - 129 R CB 28.919 - 129 R C 175.311 - 130 R N 121.099 - 130 R HN 8.060 - 130 R CA 52.920 - 130 R HA 4.920 - 130 R CB 31.700 - 130 R C 173.501 - 131 P CA 61.469 - 131 P HA 4.887 - 131 P CB 31.152 - 131 P C 177.047 - 132 I N 123.988 - 132 I HN 9.064 - 132 I CA 58.279 - 132 I HA 4.560 - 132 I CB 39.130 - 132 I C 176.908 - 133 A N 137.945 - 133 A HN 9.590 - 133 A CA 50.900 - 133 A HA 5.054 - 133 A CB 20.292 - 133 A C 175.683 - 134 Q N 119.758 - 134 Q HN 7.661 - 134 Q CA 54.954 - 134 Q HA 4.122 - 134 Q CB 32.602 - 134 Q C 174.150 - 135 W N 123.467 - 135 W HN 8.336 - 135 W CA 57.930 - 135 W HA 4.650 - 135 W CB 30.183 - 135 W C 176.699 - 136 H N 117.360 - 136 H HN 9.520 - 136 H CA 55.001 - 136 H HA 4.876 - 136 H CB 33.378 - 136 H C 173.997 - 137 T N 122.757 - 137 T HN 9.467 - 137 T CA 62.500 - 137 T HA 4.986 - 137 T CB 70.300 - 137 T C 174.801 - 138 L N 124.966 - 138 L HN 8.790 - 138 L CA 55.663 - 138 L HA 4.015 - 138 L CB 42.935 - 138 L C 175.877 - 139 Q N 119.594 - 139 Q HN 8.538 - 139 Q CA 53.737 - 139 Q HA 4.737 - 139 Q CB 31.875 - 139 Q C 175.609 - 140 V N 120.013 - 140 V HN 8.470 - 140 V CA 63.005 - 140 V HA 3.944 - 140 V CB 32.391 - 140 V C 178.500 - 141 E N 127.132 - 141 E HN 8.974 - 141 E CA 60.601 - 141 E HA 3.600 - 141 E CB 29.994 - 141 E C 177.284 - 142 E N 116.036 - 142 E HN 9.113 - 142 E CA 59.886 - 142 E HA 4.060 - 142 E CB 29.041 - 142 E C 179.510 - 143 E N 118.600 - 143 E HN 7.171 - 143 E CA 58.449 - 143 E HA 4.144 - 143 E CB 29.431 - 143 E C 179.258 - 144 V N 121.117 - 144 V HN 7.603 - 144 V CA 65.980 - 144 V HA 3.764 - 144 V CB 31.607 - 144 V C 178.384 - 145 D N 120.250 - 145 D HN 8.702 - 145 D CA 57.439 - 145 D HA 4.179 - 145 D CB 38.953 - 145 D C 179.351 - 146 A N 121.123 - 146 A HN 7.337 - 146 A CA 54.594 - 146 A HA 4.130 - 146 A CB 18.000 - 146 A C 180.296 - 147 M N 117.129 - 147 M HN 7.510 - 147 M CA 57.389 - 147 M HA 4.260 - 147 M CB 32.981 - 147 M C 178.390 - 148 L N 118.594 - 148 L HN 7.600 - 148 L CA 55.539 - 148 L HA 3.660 - 148 L CB 42.605 - 148 L C 177.325 - -S2 -3 0.67690157158 K -4 0.725534679564 L -5 0.844940988338 G -6 0.890715562454 D -7 0.91936719072 I -8 0.91964254779 C -9 0.926765456963 F -10 0.92511167786 S -11 0.919672610914 L -12 0.900533325269 R -13 0.886198395161 Y -14 0.870560448334 V -15 0.865929211313 P -16 0.846933362957 T -17 0.8459398387 A -18 0.854230432004 G -19 0.888114102545 K -20 0.91467158544 L -21 0.92514336897 T -22 0.918653466302 V -23 0.897005134059 V -24 0.883646957748 I -25 0.887312782242 L -26 0.909415385483 E -27 0.922105058655 A -28 0.903837992922 K -29 0.847410830717 N -30 0.788282150075 L -31 0.744167386615 K -32 0.719694807985 K -39 0.887995261873 S -40 0.902898769436 D -41 0.913694577819 P -42 0.911987482189 Y -43 0.899789722741 V -44 0.883841251975 K -45 0.870031941277 I -46 0.869774603487 H -47 0.862150233525 L -48 0.837112725873 M -49 0.687686806889 Q -53 0.521950556059 R -54 0.668944937383 L -55 0.844185450973 K -56 0.888032075861 K -57 0.893880540895 K -58 0.87678725564 K -59 0.828147091588 T -60 0.808309689159 T -61 0.807387527251 I -62 0.845218782953 K -63 0.859818025263 K -64 0.8640144142 N -65 0.858351497495 T -66 0.842839516553 L -67 0.807613622771 N -68 0.726195628945 P -69 0.665882580934 Y -70 0.656892851004 Y -71 0.71036821462 N -72 0.771627400524 E -73 0.812588626679 S -74 0.831036425441 F -75 0.85472028972 S -76 0.854135188224 F -77 0.844192578736 E -78 0.842843609922 V -79 0.850528871935 P -80 0.863388336794 F -81 0.850684908732 E -82 0.822679733633 Q -83 0.796630218936 I -84 0.807098697317 Q -85 0.830669802632 K -86 0.85307409689 V -87 0.830437932495 Q -88 0.822215083848 V -89 0.822046139172 V -90 0.846258542862 V -91 0.855825071462 T -92 0.85414677841 V -93 0.837193772955 L -94 0.809912997913 D -95 0.781836685546 Y -96 0.742942260745 D -97 0.684091338027 K -98 0.621099382278 I -99 0.610827011635 G -100 0.635649042147 K -101 0.685078066451 N -102 0.71180021853 D -103 0.754921540078 A -104 0.818341347683 I -105 0.878366868557 G -106 0.915469586657 K -107 0.92607625801 V -108 0.931846586368 F -109 0.919913227424 V -110 0.896465195526 G -111 0.859528762892 Y -112 0.844869417881 N -113 0.838691358011 S -114 0.850059010198 T -115 0.85282775238 G -116 0.860433325493 A -117 0.862325212215 E -118 0.860044852276 L -119 0.86097431862 R -120 0.872467624224 H -121 0.891807024607 W -122 0.907751740281 S -123 0.909977186212 D -124 0.882596646939 M -125 0.839441004693 L -126 0.787043175055 A -127 0.790774203805 N -128 0.805271041493 P -129 0.845667930895 R -130 0.842624743702 R -131 0.85986927759 P -132 0.866946904308 I -133 0.858814912222 A -134 0.78293307886 Q -135 0.752989166379 W -136 0.751364309476 H -137 0.802571775229 T -138 0.797970945901 L -139 0.812237387489 Q -140 0.832654033562 V -141 0.887599540397 E -142 0.904498722664 E -143 0.911091716435 E -144 0.907305653532 V -145 0.902940659239 D -146 0.875044517529 A -147 0.846090204332 M -148 0.824912576774 L - -pH -6.30 diff --git a/train_model/shifts/5209.tab b/train_model/shifts/5209.tab deleted file mode 100644 index a13b595..0000000 --- a/train_model/shifts/5209.tab +++ /dev/null @@ -1,845 +0,0 @@ - -DATA SEQUENCE MGKRIPREEM LQMQDIVLNE VKKLDPEYIA TVCGSFRRGA ESSGDMDVLL -DATA SEQUENCE THPNFTSESS KQPKLLHRVV EQLQKVRFIT DTLSKGETKF MGVCQLPSEN -DATA SEQUENCE DENEYPHRRI DIRLIPKDQY YCGVLYFTGS DIFNKNMRAH ALEKGFTINE -DATA SEQUENCE YTIRPLGVTG VAGEPLPVDS EQDIFDYIQW RYREPKDRSE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 4 R N 120.430 - 4 R HN 8.470 - 4 R C 175.520 - 4 R CA 55.522 - 4 R CB 30.900 - 5 I N 122.970 - 5 I HN 9.450 - 5 I CA 58.882 - 6 P C 178.490 - 7 R N 125.550 - 7 R HN 8.420 - 7 R C 177.430 - 7 R CA 60.382 - 7 R CB 29.300 - 8 E N 115.520 - 8 E HN 9.440 - 8 E C 179.810 - 9 E N 118.670 - 9 E HN 7.230 - 9 E C 178.780 - 9 E CA 58.832 - 10 M N 120.120 - 10 M HN 7.890 - 10 M C 179.230 - 10 M CA 57.022 - 11 L N 119.040 - 11 L HN 8.870 - 11 L C 179.810 - 11 L CA 58.232 - 11 L CB 41.620 - 12 Q N 118.470 - 12 Q HN 7.090 - 12 Q C 179.160 - 12 Q CA 58.742 - 12 Q CB 29.790 - 13 M N 119.900 - 13 M HN 8.400 - 13 M C 176.930 - 13 M CA 59.062 - 13 M CB 34.480 - 14 Q N 118.380 - 14 Q HN 8.910 - 14 Q C 176.110 - 14 Q CA 59.542 - 14 Q CB 29.250 - 15 D N 117.850 - 15 D HN 7.590 - 15 D C 178.190 - 15 D CA 57.722 - 15 D CB 40.670 - 16 I N 118.410 - 16 I HN 7.170 - 16 I C 177.670 - 16 I CA 65.272 - 16 I CB 38.000 - 17 V N 116.680 - 17 V HN 7.380 - 17 V C 177.240 - 17 V CA 66.892 - 17 V CB 32.210 - 18 L N 116.230 - 18 L HN 8.830 - 18 L C 180.440 - 18 L CA 58.462 - 18 L CB 39.990 - 19 N N 116.190 - 19 N HN 8.200 - 19 N C 178.410 - 19 N CA 56.132 - 19 N CB 38.600 - 20 E N 117.240 - 20 E HN 8.180 - 20 E C 179.900 - 20 E CA 58.492 - 20 E CB 28.560 - 21 V N 117.820 - 21 V HN 8.230 - 21 V C 176.670 - 21 V CA 67.222 - 22 K N 117.860 - 22 K HN 7.610 - 22 K C 178.530 - 22 K CA 58.572 - 22 K CB 31.860 - 23 K N 115.860 - 23 K HN 7.320 - 23 K C 178.830 - 23 K CA 58.502 - 23 K CB 32.360 - 24 L N 118.910 - 24 L HN 7.360 - 24 L C 178.120 - 24 L CA 57.172 - 25 D N 114.730 - 25 D HN 7.810 - 25 D CA 52.392 - 25 D CB 42.800 - 26 P C 177.060 - 27 E N 115.590 - 27 E HN 8.610 - 27 E C 178.690 - 27 E CA 56.352 - 27 E CB 29.330 - 28 Y N 115.720 - 28 Y HN 7.560 - 28 Y C 177.600 - 28 Y CA 60.252 - 28 Y CB 40.670 - 29 I N 119.710 - 29 I HN 8.150 - 29 I C 174.060 - 29 I CA 61.252 - 29 I CB 39.770 - 30 A N 127.740 - 30 A HN 8.640 - 30 A C 175.630 - 30 A CA 49.852 - 30 A CB 21.870 - 31 T N 115.050 - 31 T HN 8.500 - 31 T C 173.470 - 31 T CB 71.980 - 32 V N 130.660 - 32 V HN 9.670 - 32 V C 176.750 - 32 V CA 63.092 - 32 V CB 31.210 - 33 C N 125.130 - 33 C HN 8.720 - 33 C C 173.390 - 33 C CA 59.392 - 33 C CB 27.160 - 34 G N 109.130 - 34 G HN 7.870 - 34 G CA 45.412 - 35 S C 177.540 - 36 F N 123.330 - 36 F HN 8.690 - 36 F C 179.630 - 36 F CA 61.812 - 37 R N 122.790 - 37 R HN 7.490 - 37 R C 176.170 - 37 R CA 58.672 - 37 R CB 28.080 - 38 R N 112.980 - 38 R HN 7.060 - 38 R C 175.310 - 38 R CA 55.882 - 38 R CB 29.310 - 39 G N 104.760 - 39 G HN 7.470 - 39 G C 174.570 - 39 G CA 44.922 - 40 A N 121.340 - 40 A HN 7.490 - 40 A C 179.030 - 40 A CA 52.862 - 40 A CB 20.630 - 41 E N 120.530 - 41 E HN 9.010 - 41 E C 175.870 - 42 S N 113.120 - 42 S HN 7.760 - 42 S C 173.270 - 42 S CA 57.402 - 42 S CB 65.790 - 43 S N 116.230 - 43 S HN 8.980 - 44 G C 173.360 - 45 D N 117.420 - 45 D HN 7.840 - 45 D C 172.580 - 45 D CA 52.862 - 45 D CB 41.910 - 46 M N 117.210 - 46 M HN 8.110 - 46 M C 172.840 - 46 M CA 55.052 - 46 M CB 34.500 - 47 D N 129.210 - 47 D HN 9.330 - 47 D C 174.540 - 47 D CA 52.642 - 47 D CB 41.730 - 48 V N 123.650 - 48 V HN 9.020 - 48 V C 174.090 - 48 V CA 61.392 - 48 V CB 33.900 - 49 L N 129.100 - 49 L HN 8.970 - 49 L C 176.060 - 49 L CA 54.852 - 49 L CB 42.030 - 50 L N 133.310 - 50 L HN 10.120 - 50 L C 173.970 - 50 L CA 53.382 - 50 L CB 47.960 - 51 T N 118.010 - 51 T HN 9.040 - 51 T C 171.630 - 51 T CA 61.222 - 51 T CB 69.460 - 52 H N 122.850 - 52 H HN 8.770 - 52 H CA 55.392 - 52 H CB 36.740 - 53 P C 176.940 - 54 N N 118.150 - 54 N HN 11.000 - 54 N C 175.180 - 54 N CB 38.180 - 55 F N 122.420 - 55 F HN 8.490 - 55 F C 172.650 - 55 F CA 54.832 - 55 F CB 40.090 - 56 T N 116.190 - 56 T HN 8.360 - 56 T CA 60.252 - 56 T CB 72.180 - 57 S C 175.170 - 62 Q N 120.750 - 62 Q HN 7.930 - 62 Q CA 53.052 - 62 Q CB 30.020 - 64 K C 177.920 - 65 L N 116.170 - 65 L HN 7.560 - 65 L C 180.430 - 65 L CA 56.882 - 65 L CB 42.720 - 66 L N 117.870 - 66 L HN 7.680 - 66 L C 177.890 - 67 H N 119.780 - 67 H HN 8.400 - 67 H C 177.220 - 67 H CA 59.442 - 67 H CB 31.300 - 68 R N 115.570 - 68 R HN 8.500 - 68 R C 179.160 - 68 R CA 59.342 - 69 V N 118.360 - 69 V HN 6.670 - 69 V C 176.760 - 69 V CA 65.962 - 69 V CB 31.800 - 70 V N 119.190 - 70 V HN 7.520 - 70 V C 177.380 - 70 V CA 66.842 - 70 V CB 32.040 - 71 E N 116.930 - 71 E HN 8.490 - 71 E C 179.690 - 71 E CA 58.722 - 71 E CB 29.630 - 72 Q N 120.230 - 72 Q HN 7.580 - 72 Q C 177.760 - 72 Q CA 58.042 - 73 L N 116.640 - 73 L HN 8.030 - 73 L C 180.350 - 73 L CA 56.792 - 73 L CB 41.090 - 74 Q N 121.150 - 74 Q HN 8.480 - 74 Q C 180.020 - 74 Q CA 58.562 - 74 Q CB 28.870 - 75 K N 125.180 - 75 K HN 8.390 - 75 K C 179.230 - 76 V N 108.040 - 76 V HN 7.450 - 76 V C 175.040 - 76 V CA 60.732 - 76 V CB 31.080 - 77 R N 114.730 - 77 R HN 7.830 - 77 R C 174.150 - 77 R CA 57.172 - 77 R CB 25.850 - 78 F N 117.140 - 78 F HN 7.890 - 78 F C 175.870 - 78 F CA 59.112 - 79 I N 114.710 - 79 I HN 6.740 - 79 I C 176.310 - 79 I CA 60.622 - 79 I CB 38.480 - 80 T N 119.690 - 80 T HN 9.020 - 80 T C 174.920 - 80 T CA 62.072 - 80 T CB 68.740 - 81 D N 119.010 - 81 D HN 7.660 - 81 D C 174.700 - 81 D CA 54.152 - 82 T N 117.980 - 82 T HN 8.800 - 82 T C 173.270 - 82 T CA 62.852 - 82 T CB 71.090 - 83 L N 126.550 - 83 L HN 8.790 - 83 L C 177.000 - 83 L CB 41.540 - 84 S N 111.500 - 84 S HN 7.970 - 84 S C 172.150 - 84 S CA 57.362 - 84 S CB 64.040 - 85 K N 128.140 - 85 K HN 8.950 - 85 K C 174.560 - 86 G N 113.720 - 86 G HN 8.130 - 86 G C 173.570 - 86 G CA 44.302 - 87 E N 118.900 - 87 E HN 8.760 - 88 T N 101.700 - 88 T HN 8.320 - 88 T C 174.000 - 89 K N 122.890 - 89 K HN 7.260 - 89 K C 173.810 - 89 K CA 56.382 - 89 K CB 35.710 - 90 F N 128.590 - 90 F HN 9.570 - 90 F C 173.260 - 90 F CA 56.092 - 90 F CB 42.500 - 91 M N 124.890 - 91 M HN 8.330 - 91 M C 175.120 - 91 M CA 53.972 - 91 M CB 36.100 - 92 G N 111.200 - 92 G HN 9.190 - 92 G C 170.780 - 92 G CA 46.142 - 93 V N 123.990 - 93 V HN 8.540 - 93 V C 174.160 - 93 V CA 60.302 - 93 V CB 35.430 - 94 C N 122.080 - 94 C HN 9.750 - 94 C C 171.610 - 94 C CA 54.452 - 94 C CB 33.320 - 95 Q N 118.540 - 95 Q HN 8.140 - 95 Q C 174.430 - 95 Q CA 54.622 - 95 Q CB 33.290 - 96 L N 128.060 - 96 L HN 9.120 - 96 L CA 53.082 - 96 L CB 40.990 - 97 P C 176.610 - 105 Y N 123.620 - 105 Y HN 8.990 - 105 Y CA 57.432 - 105 Y CB 38.100 - 106 P C 176.000 - 107 H N 118.670 - 107 H HN 8.350 - 107 H C 176.060 - 107 H CA 57.032 - 107 H CB 29.820 - 108 R N 121.480 - 108 R HN 9.640 - 108 R C 175.650 - 108 R CA 52.082 - 109 R N 122.200 - 109 R HN 8.720 - 109 R C 174.130 - 109 R CA 55.832 - 109 R CB 29.380 - 110 I N 118.590 - 110 I HN 7.950 - 110 I C 171.960 - 110 I CA 57.922 - 110 I CB 41.450 - 111 D N 128.070 - 111 D HN 8.890 - 111 D C 175.430 - 111 D CA 52.192 - 111 D CB 43.210 - 112 I N 118.620 - 112 I HN 9.300 - 112 I C 174.550 - 112 I CA 60.272 - 112 I CB 40.670 - 113 R N 125.680 - 113 R HN 8.830 - 113 R C 173.810 - 113 R CA 54.212 - 113 R CB 33.010 - 114 L N 126.440 - 114 L HN 9.010 - 114 L C 174.710 - 114 L CA 53.952 - 114 L CB 44.140 - 115 I N 128.600 - 115 I HN 9.220 - 115 I CA 57.222 - 115 I CB 42.470 - 116 P C 178.600 - 117 K N 125.930 - 117 K HN 9.460 - 117 K C 178.490 - 117 K CA 60.082 - 117 K CB 31.540 - 118 D N 112.570 - 118 D HN 9.390 - 118 D C 176.650 - 118 D CA 54.722 - 118 D CB 40.670 - 119 Q N 118.300 - 119 Q HN 8.010 - 119 Q C 176.930 - 119 Q CA 56.352 - 120 Y N 121.020 - 120 Y HN 7.530 - 120 Y C 176.460 - 121 Y N 115.050 - 121 Y HN 7.760 - 121 Y C 178.250 - 121 Y CA 63.932 - 121 Y CB 36.920 - 122 C N 120.300 - 122 C HN 9.260 - 122 C C 177.970 - 122 C CA 64.712 - 122 C CB 26.530 - 123 G N 110.770 - 123 G HN 7.630 - 123 G C 174.760 - 123 G CA 47.722 - 124 V N 124.280 - 124 V HN 8.870 - 124 V C 179.080 - 124 V CA 66.112 - 124 V CB 32.290 - 125 L N 123.180 - 125 L HN 8.480 - 125 L C 180.120 - 125 L CA 59.042 - 125 L CB 42.710 - 126 Y N 120.660 - 126 Y HN 8.100 - 126 Y C 179.460 - 126 Y CA 61.442 - 126 Y CB 38.180 - 127 F N 113.560 - 127 F HN 9.230 - 127 F C 178.370 - 127 F CA 61.242 - 127 F CB 36.950 - 128 T N 119.970 - 128 T HN 7.950 - 128 T C 172.800 - 130 S N 115.240 - 130 S HN 7.490 - 130 S CB 66.500 - 131 D C 178.970 - 132 I N 120.430 - 132 I HN 8.000 - 132 I C 177.640 - 132 I CA 63.712 - 133 F N 122.770 - 133 F HN 7.780 - 133 F C 177.160 - 134 N N 117.350 - 134 N HN 8.640 - 134 N C 178.490 - 134 N CA 56.122 - 134 N CB 37.880 - 135 K N 120.510 - 135 K HN 7.700 - 135 K C 179.500 - 135 K CA 59.742 - 136 N N 120.890 - 136 N HN 8.440 - 136 N C 178.460 - 136 N CA 55.692 - 138 R N 118.210 - 138 R HN 8.180 - 138 R C 179.120 - 138 R CA 59.902 - 138 R CB 30.280 - 139 A N 121.570 - 139 A HN 7.870 - 139 A C 180.440 - 139 A CB 17.930 - 140 H N 119.270 - 140 H HN 7.830 - 140 H C 177.100 - 140 H CA 59.312 - 141 A N 119.120 - 141 A HN 8.480 - 141 A C 179.520 - 141 A CA 55.492 - 142 L N 119.090 - 142 L HN 7.920 - 142 L C 181.430 - 142 L CA 58.152 - 142 L CB 41.800 - 143 E N 120.320 - 143 E HN 7.550 - 143 E C 178.510 - 144 K N 115.980 - 144 K HN 7.440 - 144 K C 175.840 - 144 K CA 54.132 - 145 G N 106.470 - 145 G HN 7.890 - 145 G C 173.120 - 145 G CA 45.802 - 146 F N 118.880 - 146 F HN 8.630 - 146 F C 173.640 - 146 F CA 56.932 - 146 F CB 43.140 - 147 T N 112.710 - 147 T HN 9.020 - 147 T C 173.200 - 147 T CA 58.482 - 147 T CB 70.380 - 148 I N 129.030 - 148 I HN 7.990 - 148 I C 174.250 - 148 I CA 59.672 - 148 I CB 41.530 - 149 N N 126.490 - 149 N HN 8.550 - 149 N C 173.870 - 149 N CA 51.212 - 149 N CB 38.670 - 150 E N 116.310 - 150 E HN 9.200 - 150 E C 173.460 - 150 E CA 58.242 - 150 E CB 28.190 - 151 Y N 113.680 - 151 Y HN 7.870 - 151 Y C 176.320 - 151 Y CA 58.232 - 152 T N 107.510 - 152 T HN 8.410 - 152 T C 172.810 - 153 I N 118.520 - 153 I HN 9.320 - 153 I C 172.880 - 153 I CA 58.752 - 153 I CB 40.560 - 154 R N 123.770 - 154 R HN 8.320 - 154 R CA 51.572 - 154 R CB 33.220 - 155 P C 175.020 - 164 E N 122.370 - 164 E HN 8.070 - 164 E CA 54.332 - 164 E CB 30.120 - 165 P C 177.300 - 166 L N 126.670 - 166 L HN 8.420 - 166 L CA 52.582 - 166 L CB 39.760 - 167 P C 177.880 - 168 V N 126.070 - 168 V HN 9.240 - 168 V C 175.430 - 168 V CA 62.822 - 168 V CB 35.730 - 169 D N 129.150 - 169 D HN 10.030 - 169 D C 173.600 - 169 D CB 43.070 - 170 S N 110.390 - 170 S HN 7.480 - 170 S C 174.340 - 170 S CA 56.982 - 170 S CB 65.030 - 171 E N 118.690 - 171 E HN 9.170 - 171 E C 179.550 - 171 E CA 60.622 - 171 E CB 31.960 - 172 Q N 118.380 - 172 Q HN 8.890 - 172 Q C 177.930 - 172 Q CA 60.302 - 172 Q CB 26.970 - 173 D N 118.220 - 173 D HN 7.750 - 173 D C 177.530 - 173 D CB 41.180 - 174 I N 117.180 - 174 I HN 7.530 - 174 I C 177.390 - 174 I CA 66.502 - 175 F N 114.710 - 175 F HN 7.140 - 175 F C 177.610 - 175 F CA 62.562 - 176 D N 118.610 - 176 D HN 8.360 - 176 D CA 57.082 - 176 D CB 39.550 - 177 Y C 179.070 - 178 I N 106.370 - 178 I HN 6.840 - 178 I C 172.790 - 178 I CA 60.392 - 178 I CB 37.700 - 179 Q N 116.550 - 179 Q HN 7.970 - 179 Q C 174.310 - 179 Q CA 56.692 - 179 Q CB 27.450 - 180 W N 122.040 - 180 W HN 8.400 - 180 W C 175.870 - 180 W CA 53.592 - 180 W CB 33.940 - 181 R N 125.260 - 181 R HN 8.070 - 181 R C 175.660 - 181 R CA 56.622 - 181 R CB 29.830 - 182 Y N 124.820 - 182 Y HN 8.580 - 182 Y CA 59.982 - 182 Y CB 37.800 - 185 P C 176.690 - 186 K N 111.990 - 186 K HN 8.120 - 186 K C 176.650 - 186 K CA 57.362 - 186 K CB 30.800 - 187 D N 119.610 - 187 D HN 7.920 - 187 D C 176.130 - 187 D CA 54.072 - 187 D CB 41.290 - 188 R N 119.310 - 188 R HN 7.210 - 188 R C 175.460 - 188 R CA 55.302 - 188 R CB 29.160 - 189 S N 115.630 - 189 S HN 7.940 - 189 S C 175.540 - 189 S CA 60.932 - 189 S CB 62.380 - -S2 -4 0.748065576109 R -5 0.783145162714 I -6 0.851389323165 P -7 0.898163229913 R -8 0.916871749932 E -9 0.913897263861 E -10 0.906691037457 M -11 0.90000235475 L -12 0.893525299408 Q -13 0.894715204612 M -14 0.90080948337 Q -15 0.916219858621 D -16 0.922570178585 I -17 0.9247244863 V -18 0.922594708637 L -19 0.917249869876 N -20 0.910767178441 E -21 0.902815195906 V -22 0.89919257648 K -23 0.894325624596 K -24 0.88058397285 L -25 0.861798744898 D -26 0.847633019609 P -27 0.840549547431 E -28 0.848986298811 Y -29 0.851914884814 I -30 0.862249395264 A -31 0.844724392106 T -32 0.82425417281 V -33 0.815150532772 C -34 0.840189547718 G -35 0.877973536927 S -36 0.898542188002 F -37 0.87800440648 R -38 0.844636906339 R -39 0.793784297821 G -40 0.776938205985 A -41 0.774379096096 E -42 0.798387496527 S -43 0.812127814603 S -44 0.830734573084 G -45 0.846596729215 D -46 0.860889602814 M -47 0.85327038893 D -48 0.867280925564 V -49 0.878511899087 L -50 0.910915657084 L -51 0.909142520566 T -52 0.912382183715 H -53 0.907310270893 P -54 0.905761472971 N -55 0.892152088099 F -56 0.860671467343 T -57 0.824930664776 S -62 0.774424068781 Q -64 0.83291978283 K -65 0.870431713253 L -66 0.892104636127 L -67 0.910128275045 H -68 0.912164838974 R -69 0.911566293187 V -70 0.905957402481 V -71 0.900417649529 E -72 0.89371460503 Q -73 0.889830437194 L -74 0.88675758431 Q -75 0.885156103502 K -76 0.877216712763 V -77 0.866318188031 R -78 0.827775410656 F -79 0.801739456503 I -80 0.778822308953 T -81 0.782535030967 D -82 0.790210443227 T -83 0.804891760564 L -84 0.817262816581 S -85 0.805852421516 K -86 0.780469914412 G -87 0.777640414345 E -88 0.809727618612 T -89 0.860204441187 K -90 0.893685899793 F -91 0.900869381657 M -92 0.912841351178 G -93 0.917190967979 V -94 0.916566616372 C -95 0.876289908419 Q -96 0.827808741363 L -97 0.787328802748 P -105 0.785313755276 Y -106 0.80553571714 P -107 0.831299186416 H -108 0.87062240027 R -109 0.883401836327 R -110 0.898355457039 I -111 0.886853467648 D -112 0.885250573948 I -113 0.885547363641 R -114 0.899264221632 L -115 0.912672928576 I -116 0.916975282395 P -117 0.907323182788 K -118 0.887857244713 D -119 0.883115347183 Q -120 0.900187260173 Y -121 0.924329841787 Y -122 0.934032717363 C -123 0.923720047767 G -124 0.919707311161 V -125 0.918721889461 L -126 0.923857456883 Y -127 0.924950616379 F -128 0.923326262932 T -130 0.915218494817 S -131 0.904843627395 D -132 0.892551052117 I -133 0.891913212408 F -134 0.896750911973 N -135 0.902130689341 K -136 0.903446496442 N -138 0.917439798742 R -139 0.922291400289 A -140 0.920931311429 H -141 0.91273949258 A -142 0.908332968989 L -143 0.895092916789 E -144 0.883903726185 K -145 0.871518814315 G -146 0.875807531256 F -147 0.876417617022 T -148 0.878218936856 I -149 0.858445212427 N -150 0.851437704692 E -151 0.851011328286 Y -152 0.875316691666 T -153 0.896288445862 I -154 0.905351791537 R -155 0.902101045261 P -164 0.548329153888 E -165 0.66311842646 P -166 0.763874783105 L -167 0.828548977099 P -168 0.860147165655 V -169 0.888411802338 D -170 0.90345514038 S -171 0.924755266707 E -172 0.931149679291 Q -173 0.937775477813 D -174 0.935983976013 I -175 0.936085985443 F -176 0.931779249 D -177 0.922314122363 Y -178 0.908944624292 I -179 0.868468277215 Q -180 0.837985161503 W -181 0.791875558705 R -182 0.791474328173 Y -185 0.793317306787 P -186 0.783006284742 K -187 0.772033848915 D -188 0.755619298065 R -189 0.74865212178 S - -pH -6.80 diff --git a/train_model/shifts/5222.tab b/train_model/shifts/5222.tab deleted file mode 100644 index fb0ad34..0000000 --- a/train_model/shifts/5222.tab +++ /dev/null @@ -1,947 +0,0 @@ -REMARK 2 G HN 8.190 36.570 18.056 -REMARK 2 G HA2 4.390 36.570 18.056 -REMARK 2 G HA3 3.800 36.570 18.056 -REMARK 2 G C 174.417 36.570 18.056 -REMARK 2 G CA 45.955 36.570 18.056 -REMARK 2 G N 117.464 36.570 18.056 -REMARK 3 L HN 8.270 36.310 18.056 -REMARK 3 L HA 4.960 36.310 18.056 -REMARK 3 L C 178.017 36.310 18.056 -REMARK 3 L CA 56.255 36.310 18.056 -REMARK 3 L CB 40.755 36.310 18.056 -REMARK 3 L N 118.064 36.310 18.056 -REMARK 4 D HN 7.770 37.263 18.056 -REMARK 4 D HA 4.630 37.263 18.056 -REMARK 4 D C 176.817 37.263 18.056 -REMARK 4 D CA 57.355 37.263 18.056 -REMARK 4 D CB 40.255 37.263 18.056 -REMARK 4 D N 120.264 37.263 18.056 -REMARK 5 K HN 7.320 34.730 18.056 -REMARK 5 K HA 4.370 34.730 18.056 -REMARK 5 K C 176.717 34.730 18.056 -REMARK 5 K CA 57.655 34.730 18.056 -REMARK 5 K CB 31.655 34.730 18.056 -REMARK 5 K N 114.964 34.730 18.056 -REMARK 6 Y HN 7.140 31.000 18.056 -REMARK 6 Y HA 4.920 31.000 18.056 -REMARK 6 Y C 174.517 31.000 18.056 -REMARK 6 Y CA 58.055 31.000 18.056 -REMARK 6 Y CB 40.155 31.000 18.056 -REMARK 6 Y N 116.164 31.000 18.056 -REMARK 7 L HN 7.910 32.407 18.056 -REMARK 7 L HA 5.250 32.407 18.056 -REMARK 7 L CA 50.855 32.407 18.056 -REMARK 7 L CB 42.755 32.407 18.056 -REMARK 7 L N 118.064 32.407 18.056 -REMARK 8 P HA 4.970 34.217 18.056 -REMARK 8 P C 178.717 34.217 18.056 -REMARK 8 P CA 64.455 34.217 18.056 -REMARK 8 P CB 30.355 34.217 18.056 -REMARK 9 G HN 8.930 35.143 18.056 -REMARK 9 G HA2 4.040 35.143 18.056 -REMARK 9 G HA3 3.770 35.143 18.056 -REMARK 9 G C 173.817 35.143 18.056 -REMARK 9 G CA 45.655 35.143 18.056 -REMARK 9 G N 111.464 35.143 18.056 -REMARK 10 I HN 7.420 34.837 18.056 -REMARK 10 I HA 4.680 34.837 18.056 -REMARK 10 I CA 60.555 34.837 18.056 -REMARK 10 I CB 36.655 34.837 18.056 -REMARK 10 I N 121.164 34.837 18.056 - -DATA SEQUENCE SGLDKYLPGI EKLRRGDGEV EVKSLAGKLV FFYFSASWCP PCRGFTPQLI -DATA SEQUENCE EFYDKFHESK NFEVVFCTWD EEEDGFAGYF AKMPWLAVPF AQSEAVQKLS -DATA SEQUENCE KHFNVESIPT LIGVDADSGD VVTTRARATL VKDPEGEQFP WKDAPLEHHH -DATA SEQUENCE HHH - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 12 K HN 7.800 - 12 K HA 5.800 - 12 K C 174.417 - 12 K CA 54.555 - 12 K CB 36.755 - 12 K N 118.064 - 13 L HN 8.990 - 13 L HA 5.320 - 13 L C 175.717 - 13 L CA 51.955 - 13 L CB 45.455 - 13 L N 119.264 - 14 R HN 8.730 - 14 R HA 5.450 - 14 R C 179.517 - 14 R CA 55.255 - 14 R CB 31.555 - 14 R N 118.364 - 15 R HN 8.260 - 15 R HA 5.230 - 15 R C 175.717 - 15 R CA 56.655 - 15 R CB 33.155 - 15 R N 121.764 - 16 G HN 9.020 - 16 G HA2 3.860 - 16 G HA3 3.630 - 16 G C 174.117 - 16 G CA 47.255 - 16 G N 119.964 - 17 D HN 8.730 - 17 D HA 5.370 - 17 D C 175.917 - 17 D CA 53.955 - 17 D CB 40.455 - 17 D N 125.564 - 18 G HN 8.360 - 18 G HA2 4.610 - 18 G HA3 3.990 - 18 G C 173.017 - 18 G CA 44.555 - 18 G N 109.564 - 19 E HN 8.620 - 19 E HA 6.020 - 19 E C 175.617 - 19 E CA 54.855 - 19 E CB 34.455 - 19 E N 119.264 - 20 V HN 9.140 - 20 V HA 5.100 - 20 V C 174.817 - 20 V CA 59.855 - 20 V CB 35.555 - 20 V N 117.464 - 21 E HN 9.110 - 21 E HA 5.230 - 21 E C 178.717 - 21 E CA 56.555 - 21 E CB 29.755 - 21 E N 123.364 - 22 V HN 8.660 - 22 V HA 4.020 - 22 V C 177.717 - 22 V CA 66.655 - 22 V CB 31.155 - 22 V N 127.464 - 23 K HN 8.480 - 23 K C 177.517 - 23 K CA 58.555 - 23 K CB 31.455 - 23 K N 118.664 - 24 S HN 7.790 - 24 S HA 4.920 - 24 S C 174.517 - 24 S CA 60.755 - 24 S CB 63.355 - 24 S N 115.564 - 25 L HN 7.800 - 25 L HA 4.620 - 25 L C 173.817 - 25 L CA 54.555 - 25 L CB 39.955 - 25 L N 122.164 - 26 A HN 6.880 - 26 A HA 4.590 - 26 A C 178.917 - 26 A CA 53.455 - 26 A CB 18.155 - 26 A N 119.264 - 27 G HN 9.560 - 27 G HA2 4.100 - 27 G HA3 3.960 - 27 G C 174.717 - 27 G CA 46.055 - 27 G N 113.064 - 28 K HN 7.720 - 28 K HA 5.150 - 28 K C 176.417 - 28 K CA 55.955 - 28 K CB 34.155 - 28 K N 118.064 - 29 L HN 7.610 - 29 L HA 5.320 - 29 L C 175.217 - 29 L CA 54.855 - 29 L CB 42.755 - 29 L N 122.464 - 30 V HN 9.260 - 30 V HA 4.920 - 30 V C 173.717 - 30 V CA 60.955 - 30 V CB 33.355 - 30 V N 126.164 - 31 F HN 9.180 - 31 F HA 5.870 - 31 F C 175.017 - 31 F CA 55.855 - 31 F CB 40.455 - 31 F N 124.264 - 32 F HN 9.750 - 32 F HA 5.520 - 32 F C 173.917 - 32 F CA 56.655 - 32 F CB 39.955 - 32 F N 124.264 - 33 Y HN 8.800 - 33 Y HA 5.350 - 33 Y C 173.017 - 33 Y CA 53.055 - 33 Y CB 39.455 - 33 Y N 124.964 - 34 F HN 9.020 - 34 F HA 5.700 - 34 F C 173.617 - 34 F CA 56.255 - 34 F CB 39.155 - 34 F N 129.964 - 35 S HN 7.330 - 35 S HA 4.630 - 35 S C 170.917 - 35 S CA 55.655 - 35 S CB 63.355 - 35 S N 113.364 - 36 A HN 7.470 - 36 A HA 5.430 - 36 A C 176.717 - 36 A CA 51.555 - 36 A CB 22.055 - 36 A N 121.464 - 37 S HN 10.780 - 37 S HA 3.210 - 37 S C 174.817 - 37 S CA 61.055 - 37 S CB 62.855 - 37 S N 121.764 - 38 W HN 6.540 - 38 W HA 5.120 - 38 W C 175.517 - 38 W CA 53.855 - 38 W CB 29.455 - 38 W N 116.164 - 43 R HN 8.130 - 43 R HA 4.740 - 43 R CA 59.155 - 43 R CB 29.255 - 43 R N 121.764 - 45 F HN 7.700 - 45 F HA 5.430 - 45 F CA 59.655 - 45 F CB 41.055 - 45 F N 120.864 - 47 P HA 4.710 - 47 P C 178.717 - 47 P CA 66.155 - 47 P CB 30.655 - 48 Q HN 7.130 - 48 Q HA 4.690 - 48 Q C 178.617 - 48 Q CA 58.555 - 48 Q CB 27.555 - 48 Q N 117.164 - 49 L HN 7.390 - 49 L HA 4.560 - 49 L C 178.117 - 49 L CA 57.055 - 49 L CB 40.555 - 49 L N 122.464 - 50 I HN 8.800 - 50 I HA 4.300 - 50 I C 176.517 - 50 I CA 67.355 - 50 I CB 37.155 - 50 I N 120.864 - 51 E HN 7.820 - 51 E HA 4.660 - 51 E C 178.217 - 51 E CA 59.855 - 51 E CB 29.255 - 51 E N 118.964 - 52 F HN 7.790 - 52 F HA 4.870 - 52 F C 177.117 - 52 F CA 62.155 - 52 F CB 41.055 - 52 F N 119.664 - 53 Y HN 9.510 - 53 Y HA 4.740 - 53 Y C 178.617 - 53 Y CA 62.355 - 53 Y CB 40.255 - 53 Y N 120.564 - 54 D HN 9.680 - 54 D HA 4.970 - 54 D C 178.917 - 54 D CA 57.555 - 54 D CB 39.955 - 54 D N 123.364 - 55 K HN 7.600 - 55 K HA 4.260 - 55 K C 179.617 - 55 K CA 59.455 - 55 K CB 32.555 - 55 K N 117.164 - 56 F HN 7.870 - 56 F HA 5.510 - 56 F C 176.117 - 56 F CA 57.755 - 56 F CB 41.355 - 56 F N 112.464 - 57 H HN 8.880 - 57 H HA 2.930 - 57 H C 179.817 - 57 H CA 59.355 - 57 H CB 24.555 - 57 H N 119.264 - 58 E HN 7.060 - 58 E HA 4.590 - 58 E C 178.817 - 58 E CA 57.955 - 58 E CB 28.955 - 58 E N 116.764 - 59 S HN 8.550 - 59 S HA 4.630 - 59 S C 176.717 - 59 S CA 61.055 - 59 S CB 62.255 - 59 S N 117.364 - 60 K HN 8.670 - 60 K HA 5.010 - 60 K C 174.917 - 60 K CA 56.355 - 60 K CB 31.155 - 60 K N 118.664 - 61 N HN 7.210 - 61 N HA 4.990 - 61 N C 179.017 - 61 N CA 53.755 - 61 N CB 37.555 - 61 N N 118.364 - 62 F HN 8.590 - 62 F HA 6.870 - 62 F C 172.617 - 62 F CA 54.955 - 62 F CB 43.555 - 62 F N 113.364 - 63 E HN 9.210 - 63 E HA 5.850 - 63 E C 174.217 - 63 E CA 52.755 - 63 E CB 35.855 - 63 E N 120.264 - 64 V HN 9.660 - 64 V HA 5.460 - 64 V C 172.717 - 64 V CA 60.855 - 64 V CB 34.155 - 64 V N 125.864 - 65 V HN 9.260 - 65 V HA 4.770 - 65 V C 175.217 - 65 V CA 60.555 - 65 V CB 33.655 - 65 V N 125.564 - 66 F HN 10.170 - 66 F HA 5.820 - 66 F C 173.917 - 66 F CA 55.955 - 66 F CB 39.155 - 66 F N 129.664 - 67 C HN 9.200 - 67 C HA 4.720 - 67 C C 171.817 - 67 C CA 58.055 - 67 C CB 28.555 - 67 C N 133.964 - 68 T HN 8.170 - 68 T HA 4.830 - 68 T C 173.117 - 68 T CA 62.055 - 68 T CB 69.355 - 68 T N 117.764 - 69 W HN 8.590 - 69 W HA 5.770 - 69 W C 177.217 - 69 W CA 55.955 - 69 W CB 29.255 - 69 W N 124.664 - 70 D HN 10.120 - 70 D HA 5.420 - 70 D C 175.317 - 70 D CA 58.155 - 70 D CB 41.855 - 70 D N 124.264 - 71 E HN 9.600 - 71 E HA 5.110 - 71 E C 176.017 - 71 E CA 56.655 - 71 E CB 30.555 - 71 E N 119.964 - 72 E HN 8.120 - 72 E HA 5.370 - 72 E C 176.117 - 72 E CA 54.455 - 72 E CB 31.155 - 72 E N 117.764 - 73 E HN 8.950 - 73 E HA 3.010 - 73 E C 177.317 - 73 E CA 59.855 - 73 E CB 28.655 - 73 E N 127.464 - 74 D HN 8.810 - 74 D HA 4.970 - 74 D C 179.517 - 74 D CA 57.355 - 74 D CB 39.655 - 74 D N 117.764 - 75 G HN 7.860 - 75 G HA2 4.000 - 75 G C 176.017 - 75 G CA 46.755 - 75 G N 109.964 - 76 F HN 7.670 - 76 F HA 5.100 - 76 F C 176.217 - 76 F CA 61.455 - 76 F CB 39.355 - 76 F N 121.764 - 77 A HN 9.390 - 77 A HA 4.340 - 77 A C 181.717 - 77 A CA 55.555 - 77 A CB 18.155 - 77 A N 122.764 - 78 G HN 8.190 - 78 G HA2 3.910 - 78 G HA3 4.000 - 78 G C 174.417 - 78 G CA 46.555 - 78 G N 104.564 - 79 Y HN 7.510 - 79 Y HA 5.340 - 79 Y C 177.517 - 79 Y CA 57.155 - 79 Y CB 39.655 - 79 Y N 122.464 - 80 F HN 9.160 - 80 F HA 4.900 - 80 F C 177.617 - 80 F CA 58.555 - 80 F CB 38.055 - 80 F N 119.664 - 81 A HN 7.460 - 81 A HA 4.270 - 81 A C 177.817 - 81 A CA 53.955 - 81 A CB 17.755 - 81 A N 118.064 - 82 K HN 6.900 - 82 K HA 4.620 - 82 K C 175.517 - 82 K CA 54.755 - 82 K CB 31.655 - 82 K N 113.964 - 83 M HN 7.440 - 83 M HA 4.160 - 83 M CA 52.355 - 83 M CB 31.155 - 83 M N 117.764 - 84 P HA 4.930 - 84 P C 174.717 - 84 P CA 62.755 - 84 P CB 31.855 - 85 W HN 5.530 - 85 W HA 5.520 - 85 W C 173.517 - 85 W CA 55.255 - 85 W CB 26.755 - 85 W N 118.064 - 86 L HN 8.530 - 86 L HA 6.620 - 86 L C 178.917 - 86 L CA 53.955 - 86 L CB 44.955 - 86 L N 118.364 - 87 A HN 8.970 - 87 A HA 5.780 - 87 A C 176.917 - 87 A CA 51.755 - 87 A CB 21.255 - 87 A N 118.364 - 88 V HN 7.330 - 88 V HA 4.570 - 88 V CA 61.355 - 88 V CB 32.055 - 88 V N 123.064 - 89 P HA 4.590 - 89 P C 176.417 - 89 P CA 62.855 - 89 P CB 31.855 - 90 F HN 8.270 - 90 F HA 5.160 - 90 F C 177.317 - 90 F CA 62.255 - 90 F CB 38.555 - 90 F N 125.564 - 91 A HN 8.730 - 91 A HA 5.420 - 91 A C 178.617 - 91 A CA 53.755 - 91 A CB 18.155 - 91 A N 118.064 - 92 Q HN 7.750 - 92 Q HA 5.160 - 92 Q C 175.317 - 92 Q CA 54.455 - 92 Q CB 26.155 - 92 Q N 117.464 - 93 S HN 7.200 - 93 S HA 4.390 - 93 S C 176.417 - 93 S CA 62.255 - 93 S CB 62.255 - 93 S N 115.264 - 94 E HN 8.950 - 94 E HA 4.540 - 94 E C 178.417 - 94 E CA 59.855 - 94 E CB 28.355 - 94 E N 124.264 - 95 A HN 7.890 - 95 A HA 4.690 - 95 A C 181.417 - 95 A CA 54.855 - 95 A CB 17.955 - 95 A N 121.164 - 96 V HN 7.470 - 96 V HA 4.130 - 96 V C 179.017 - 96 V CA 67.055 - 96 V CB 30.455 - 96 V N 118.664 - 97 Q HN 8.500 - 97 Q HA 4.590 - 97 Q C 178.917 - 97 Q CA 59.355 - 97 Q CB 27.255 - 97 Q N 124.964 - 98 K HN 8.270 - 98 K HA 4.540 - 98 K C 179.517 - 98 K CA 59.955 - 98 K CB 31.955 - 98 K N 119.964 - 99 L HN 8.150 - 99 L HA 4.780 - 99 L C 178.517 - 99 L CA 57.655 - 99 L CB 42.955 - 99 L N 123.064 - 100 S HN 8.810 - 100 S HA 4.380 - 100 S C 175.617 - 100 S CA 62.155 - 100 S CB 63.055 - 100 S N 115.564 - 101 K HN 7.820 - 101 K C 179.917 - 101 K CA 58.655 - 101 K CB 31.655 - 101 K N 120.564 - 102 H HN 8.480 - 102 H HA 4.610 - 102 H C 176.817 - 102 H CA 60.255 - 102 H CB 30.055 - 102 H N 121.764 - 103 F HN 7.680 - 103 F HA 5.220 - 103 F C 173.817 - 103 F CA 57.555 - 103 F CB 39.655 - 103 F N 112.764 - 104 N HN 8.010 - 104 N HA 4.850 - 104 N C 173.817 - 104 N CA 54.155 - 104 N CB 36.655 - 104 N N 118.664 - 105 V HN 8.660 - 105 V HA 4.310 - 105 V C 175.317 - 105 V CA 63.855 - 105 V CB 30.355 - 105 V N 118.664 - 106 E HN 8.450 - 106 E HA 5.130 - 106 E C 175.817 - 106 E CA 56.255 - 106 E CB 31.155 - 106 E N 127.764 - 107 S HN 7.800 - 107 S HA 5.280 - 107 S C 171.217 - 107 S CA 56.255 - 107 S CB 65.055 - 107 S N 113.064 - 108 I HN 8.000 - 108 I HA 4.590 - 108 I CA 58.155 - 108 I CB 40.255 - 108 I N 113.964 - 109 P HA 5.460 - 109 P C 175.717 - 109 P CA 61.255 - 109 P CB 36.055 - 110 T HN 8.330 - 110 T HA 4.870 - 110 T C 170.917 - 110 T CA 63.655 - 110 T CB 73.155 - 110 T N 117.764 - 111 L HN 8.930 - 111 L HA 6.210 - 111 L C 173.317 - 111 L CA 53.955 - 111 L CB 47.155 - 111 L N 130.864 - 112 I HN 8.740 - 112 I HA 5.350 - 112 I C 174.917 - 112 I CA 59.255 - 112 I CB 41.355 - 112 I N 126.364 - 113 G HN 9.660 - 113 G HA2 4.780 - 113 G HA3 2.500 - 113 G C 172.117 - 113 G CA 45.055 - 113 G N 114.264 - 114 V HN 9.250 - 114 V HA 5.500 - 114 V C 173.017 - 114 V CA 58.455 - 114 V CB 34.455 - 114 V N 121.164 - 115 D HN 8.920 - 115 D HA 5.250 - 115 D C 176.317 - 115 D CA 54.055 - 115 D CB 42.755 - 115 D N 124.964 - 116 A HN 8.410 - 116 A HA 4.310 - 116 A C 178.517 - 116 A CA 56.255 - 116 A CB 19.555 - 116 A N 130.564 - 117 D HN 8.800 - 117 D HA 5.060 - 117 D C 178.217 - 117 D CA 57.255 - 117 D CB 39.355 - 117 D N 115.864 - 118 S HN 8.400 - 118 S HA 4.990 - 118 S C 176.617 - 118 S CA 59.355 - 118 S CB 64.955 - 118 S N 113.364 - 119 G HN 8.590 - 119 G HA2 4.390 - 119 G HA3 3.800 - 119 G C 173.217 - 119 G CA 45.955 - 119 G N 112.764 - 120 D HN 8.710 - 120 D HA 5.070 - 120 D C 175.517 - 120 D CA 55.255 - 120 D CB 39.955 - 120 D N 123.664 - 121 V HN 8.850 - 121 V HA 4.430 - 121 V C 175.817 - 121 V CA 64.155 - 121 V CB 31.455 - 121 V N 122.464 - 122 V HN 9.000 - 122 V HA 4.480 - 122 V C 175.017 - 122 V CA 64.355 - 122 V CB 33.555 - 122 V N 130.264 - 123 T HN 7.720 - 123 T HA 5.660 - 123 T C 172.917 - 123 T CA 58.755 - 123 T CB 69.055 - 123 T N 111.764 - 124 T HN 10.290 - 124 T HA 5.450 - 124 T C 175.517 - 124 T CA 61.355 - 124 T CB 69.655 - 124 T N 119.964 - 125 R HN 8.120 - 125 R HA 5.490 - 125 R C 176.117 - 125 R CA 55.055 - 125 R CB 30.355 - 125 R N 120.264 - 126 A HN 7.020 - 126 A HA 4.680 - 126 A C 176.417 - 126 A CA 53.655 - 126 A CB 18.755 - 126 A N 121.464 - 127 R HN 8.450 - 127 R HA 4.190 - 127 R C 176.517 - 127 R CA 58.655 - 127 R CB 28.955 - 127 R N 117.464 - 128 A HN 7.370 - 128 A HA 4.590 - 128 A C 180.117 - 128 A CA 53.255 - 128 A CB 18.755 - 128 A N 118.064 - 129 T HN 7.650 - 129 T HA 4.100 - 129 T C 176.517 - 129 T CA 64.155 - 129 T CB 67.755 - 129 T N 109.964 - 130 L HN 7.540 - 130 L HA 3.710 - 130 L C 178.217 - 130 L CA 58.455 - 130 L CB 41.055 - 130 L N 123.964 - 131 V HN 6.310 - 131 V HA 4.240 - 131 V C 176.817 - 131 V CA 64.455 - 131 V CB 30.855 - 131 V N 109.564 - 132 K HN 6.690 - 132 K HA 4.900 - 132 K C 174.917 - 132 K CA 55.555 - 132 K CB 32.755 - 132 K N 116.464 - 133 D HN 7.670 - 133 D HA 5.820 - 133 D CA 51.955 - 133 D CB 41.655 - 133 D N 119.964 - 134 P HA 5.150 - 134 P C 178.017 - 134 P CA 65.055 - 134 P CB 31.455 - 135 E HN 8.730 - 135 E HA 5.490 - 135 E C 176.717 - 135 E CA 54.755 - 135 E CB 28.155 - 135 E N 114.264 - 136 G HN 8.800 - 136 G HA2 4.020 - 136 G HA3 3.330 - 136 G C 176.017 - 136 G CA 48.155 - 136 G N 109.264 - 137 E HN 10.050 - 137 E HA 4.520 - 137 E C 179.017 - 137 E CA 59.455 - 137 E CB 29.455 - 137 E N 124.264 - 138 Q HN 10.520 - 138 Q HA 5.020 - 138 Q C 175.317 - 138 Q CA 53.855 - 138 Q CB 28.355 - 138 Q N 117.164 - 139 F HN 6.740 - 139 F HA 2.870 - 139 F CA 55.955 - 139 F CB 39.355 - 139 F N 123.364 - 140 P C 171.017 - 140 P CA 63.355 - 140 P CB 30.555 - 141 W HN 8.640 - 141 W HA 4.680 - 141 W C 176.917 - 141 W CA 57.355 - 141 W CB 23.255 - 141 W N 118.664 - 142 K HN 7.960 - 142 K HA 4.640 - 142 K C 177.817 - 142 K CA 57.355 - 142 K CB 32.755 - 142 K N 119.264 - 143 D HN 8.260 - 143 D HA 5.060 - 143 D C 175.617 - 143 D CA 55.055 - 143 D CB 40.255 - 143 D N 124.964 - 144 A HN 8.440 - 144 A HA 5.160 - 144 A CA 50.155 - 144 A CB 18.055 - 144 A N 125.264 - 145 P HA 4.920 - 145 P C 176.517 - 145 P CA 62.855 - 145 P CB 31.655 - 146 L HN 8.410 - 146 L HA 4.830 - 146 L C 176.217 - 146 L CA 55.255 - 146 L CB 42.055 - 146 L N 123.064 - 147 E HN 7.860 - 147 E HA 4.660 - 147 E CA 57.755 - 147 E CB 30.955 - 147 E N 126.164 - -S2 -12 0.936672181607 K -13 0.927632811933 L -14 0.903269620228 R -15 0.866784815332 R -16 0.836102256668 G -17 0.829438781579 D -18 0.847528943282 G -19 0.879752648091 E -20 0.898998955839 V -21 0.896333467056 E -22 0.876456422003 V -23 0.856755636108 K -24 0.8453308959 S -25 0.835223338992 L -26 0.820139849417 A -27 0.812553646794 G -28 0.832838477329 K -29 0.869237159646 L -30 0.903290139885 V -31 0.915035166599 F -32 0.92271812947 F -33 0.928333513189 Y -34 0.926524490243 F -35 0.92313522567 S -36 0.920027219554 A -37 0.920168121385 S -38 0.91562837599 W -43 0.879401242622 R -45 0.879844505355 F -47 0.87973232943 P -48 0.877853513819 Q -49 0.87483263609 L -50 0.886787803546 I -51 0.899410528955 E -52 0.912526953546 F -53 0.916863163275 Y -54 0.915281278824 D -55 0.918436941671 K -56 0.922520823401 F -57 0.92820206456 H -58 0.903677367929 E -59 0.881025721263 S -60 0.8823945674 K -61 0.910534660171 N -62 0.943623784409 F -63 0.945636006214 E -64 0.940243414208 V -65 0.92366619262 V -66 0.909400777908 F -67 0.887757187281 C -68 0.883426135279 T -69 0.886107535031 W -70 0.897265977589 D -71 0.90113436919 E -72 0.907760889664 E -73 0.912540619219 E -74 0.903745068776 D -75 0.886429288358 G -76 0.866971382726 F -77 0.85880303931 A -78 0.841850703786 G -79 0.838755697378 Y -80 0.832480527233 F -81 0.838275788875 A -82 0.846094030862 K -83 0.868773348767 M -84 0.902996946655 P -85 0.929637069683 W -86 0.936234098333 L -87 0.904099889836 A -88 0.867378990848 V -89 0.854490892135 P -90 0.872791890107 F -91 0.893472514594 A -92 0.895210377091 Q -93 0.892250399247 S -94 0.894441954591 E -95 0.898242412141 A -96 0.89640646301 V -97 0.887299333333 Q -98 0.871136582627 K -99 0.85353217444 L -100 0.853051750572 S -101 0.864719785517 K -102 0.875287903967 H -103 0.856206273193 F -104 0.819456285936 N -105 0.815563630059 V -106 0.834971931066 E -107 0.881298142625 S -108 0.899245447211 I -109 0.919326112677 P -110 0.929241991295 T -111 0.939424343199 L -112 0.938122374463 I -113 0.932033526866 G -114 0.921258488826 V -115 0.89770866023 D -116 0.8746386601 A -117 0.851233489125 D -118 0.82428178367 S -119 0.801100201358 G -120 0.801242201296 D -121 0.833592576178 V -122 0.877993504917 V -123 0.906025589332 T -124 0.903943222993 T -125 0.879411067206 R -126 0.850777744525 A -127 0.832265444398 R -128 0.839205391616 A -129 0.853452740979 T -130 0.873652507059 L -131 0.880390750703 V -132 0.88302487139 K -133 0.881300672275 D -134 0.875191394497 P -135 0.879453748319 E -136 0.88358563352 G -137 0.901739351935 E -138 0.913116471295 Q -139 0.918728024297 F -140 0.900267889927 P -141 0.8662247587 W -142 0.846729417554 K -143 0.835692784484 D -144 0.82102754419 A -145 0.804701142577 P -146 0.798980212571 L -147 0.806315412798 E - -pH -6.50 diff --git a/train_model/shifts/5223.tab b/train_model/shifts/5223.tab deleted file mode 100644 index b3d5a09..0000000 --- a/train_model/shifts/5223.tab +++ /dev/null @@ -1,394 +0,0 @@ -REMARK 36 Q HN 8.602 16.697 9.327 -REMARK 36 Q HA 3.633 16.697 9.327 -REMARK 36 Q CA 53.593 16.697 9.327 -REMARK 36 Q CB 28.902 16.697 9.327 -REMARK 36 Q CG 33.392 16.697 9.327 -REMARK 36 Q N 124.872 16.697 9.327 -REMARK 37 S HN 8.157 15.267 9.327 -REMARK 37 S HA 4.630 15.267 9.327 -REMARK 37 S CA 56.982 15.267 9.327 -REMARK 37 S CB 63.864 15.267 9.327 -REMARK 37 S N 118.125 15.267 9.327 -REMARK 48 T HN 8.157 15.057 9.327 -REMARK 48 T HA 4.564 15.057 9.327 -REMARK 48 T CA 61.734 15.057 9.327 -REMARK 48 T CB 71.348 15.057 9.327 -REMARK 48 T N 108.488 15.057 9.327 -REMARK 62 A HN 8.364 18.400 9.327 -REMARK 62 A HA 4.312 18.400 9.327 -REMARK 62 A CA 52.527 18.400 9.327 -REMARK 62 A CB 19.665 18.400 9.327 -REMARK 62 A N 126.598 18.400 9.327 - -DATA SEQUENCE GSPLQDNLVI ALHSYEPSHD GDLGFEKGEQ LRILEQSGEW WKAQSLTTGQ -DATA SEQUENCE EGFIPFNFVA KAN -DATA SEQUENCE EGFIPFNFVA KAN - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 P HA 4.461 - 3 P CA 63.538 - 3 P CB 32.091 - 3 P CG 27.404 - 4 L HN 8.237 - 4 L HA 4.283 - 4 L CA 55.472 - 4 L CB 42.166 - 4 L CG 27.153 - 4 L N 121.503 - 5 Q HN 8.195 - 5 Q HA 4.330 - 5 Q CA 55.809 - 5 Q CB 29.707 - 5 Q CG 33.884 - 5 Q N 120.259 - 6 D HN 8.290 - 6 D HA 4.591 - 6 D CA 54.413 - 6 D CB 41.404 - 6 D N 121.586 - 7 N HN 8.511 - 7 N HA 4.719 - 7 N CA 52.636 - 7 N CB 38.085 - 7 N N 119.504 - 8 L HN 7.910 - 8 L HA 5.222 - 8 L CA 54.266 - 8 L CB 43.836 - 8 L CG 27.126 - 8 L N 121.456 - 9 V HN 9.068 - 9 V HA 4.982 - 9 V CA 58.800 - 9 V CB 36.395 - 9 V N 116.093 - 10 I HN 8.978 - 10 I HA 4.939 - 10 I CA 58.319 - 10 I CB 41.439 - 10 I N 118.484 - 11 A HN 8.565 - 11 A HA 4.564 - 11 A CA 52.561 - 11 A CB 21.047 - 11 A N 126.352 - 12 L HN 9.459 - 12 L HA 4.055 - 12 L CA 55.647 - 12 L CB 43.301 - 12 L CG 26.841 - 12 L N 126.801 - 13 H HN 7.485 - 13 H HA 4.687 - 13 H CA 53.212 - 13 H CB 34.095 - 13 H N 112.361 - 14 S HN 8.857 - 14 S HA 4.684 - 14 S CA 58.574 - 14 S CB 63.957 - 14 S N 115.994 - 15 Y HN 8.483 - 15 Y HA 4.669 - 15 Y CA 57.462 - 15 Y CB 42.328 - 15 Y N 123.066 - 16 E HN 7.652 - 16 E HA 4.541 - 16 E CA 51.861 - 16 E CB 30.258 - 16 E CG 35.782 - 16 E N 129.241 - 17 P HA 4.018 - 17 P CA 63.351 - 17 P CB 33.141 - 17 P CG 27.298 - 18 S HN 8.657 - 18 S HA 4.427 - 18 S CA 58.615 - 18 S CB 64.651 - 18 S N 116.592 - 19 H HN 7.822 - 19 H HA 4.774 - 19 H CA 53.894 - 19 H CB 30.530 - 19 H N 118.692 - 20 D HN 8.780 - 20 D HA 4.446 - 20 D CA 56.412 - 20 D CB 40.510 - 20 D N 123.726 - 21 G HN 8.900 - 21 G HA2 4.391 - 21 G HA3 3.987 - 21 G CA 45.292 - 21 G N 112.544 - 22 D HN 7.868 - 22 D HA 5.363 - 22 D CA 54.447 - 22 D CB 42.966 - 22 D N 121.638 - 23 L HN 9.110 - 23 L HA 4.560 - 23 L CA 53.974 - 23 L CB 44.608 - 23 L CG 26.630 - 23 L N 125.600 - 24 G HN 8.189 - 24 G HA2 4.394 - 24 G HA3 3.605 - 24 G CA 44.655 - 24 G N 109.513 - 25 F HN 7.912 - 25 F HA 5.064 - 25 F CA 56.205 - 25 F CB 40.233 - 25 F N 113.749 - 26 E HN 9.011 - 26 E HA 4.809 - 26 E CA 53.814 - 26 E CB 32.807 - 26 E CG 36.382 - 26 E N 119.846 - 27 K HN 8.365 - 27 K HA 3.400 - 27 K CA 59.099 - 27 K CB 32.643 - 27 K CG 24.734 - 27 K N 122.369 - 28 G HN 8.848 - 28 G HA2 4.398 - 28 G HA3 3.527 - 28 G CA 45.076 - 28 G N 115.338 - 29 E HN 8.156 - 29 E HA 4.221 - 29 E CA 57.861 - 29 E CB 32.000 - 29 E CG 37.057 - 29 E N 122.779 - 30 Q HN 8.435 - 30 Q HA 5.269 - 30 Q CA 55.084 - 30 Q CB 30.867 - 30 Q CG 34.992 - 30 Q N 121.824 - 31 L HN 8.800 - 31 L HA 5.067 - 31 L CA 53.459 - 31 L CB 45.939 - 31 L CG 27.187 - 31 L N 122.470 - 32 R HN 8.768 - 32 R HA 5.030 - 32 R CA 54.191 - 32 R CB 32.889 - 32 R CG 28.119 - 32 R N 120.208 - 33 I HN 8.970 - 33 I HA 4.291 - 33 I CA 58.951 - 33 I CB 35.650 - 33 I N 124.846 - 34 L HN 9.250 - 34 L HA 4.380 - 34 L CA 55.589 - 34 L CB 43.019 - 34 L CG 27.423 - 34 L N 128.521 - 35 E HN 7.697 - 35 E HA 4.344 - 35 E CA 56.389 - 35 E CB 33.529 - 35 E CG 36.395 - 35 E N 117.631 - 38 G HN 8.523 - 38 G HA2 4.112 - 38 G HA3 3.802 - 38 G CA 46.036 - 38 G N 112.228 - 39 E HN 8.660 - 39 E HA 3.831 - 39 E CA 56.792 - 39 E CB 30.187 - 39 E CG 36.717 - 39 E N 120.836 - 40 W HN 7.777 - 40 W HA 5.269 - 40 W CA 55.499 - 40 W CB 30.180 - 40 W N 120.894 - 41 W HN 9.045 - 41 W HA 5.481 - 41 W CA 54.139 - 41 W CB 30.995 - 41 W N 125.743 - 42 K HN 8.748 - 42 K HA 4.475 - 42 K CA 56.244 - 42 K CB 34.017 - 42 K CG 25.468 - 42 K N 123.721 - 43 A HN 9.438 - 43 A HA 5.491 - 43 A CA 50.473 - 43 A CB 25.774 - 43 A N 131.310 - 44 Q HN 8.994 - 44 Q HA 5.317 - 44 Q CA 53.311 - 44 Q CB 33.843 - 44 Q CG 33.781 - 44 Q N 117.481 - 45 S HN 8.787 - 45 S HA 4.713 - 45 S CA 57.850 - 45 S CB 63.404 - 45 S N 119.116 - 46 L HN 8.910 - 46 L HA 4.331 - 46 L CA 57.257 - 46 L CB 41.066 - 46 L CG 28.975 - 46 L N 130.937 - 47 T HN 8.507 - 47 T HA 4.320 - 47 T CA 64.776 - 47 T CB 69.326 - 47 T N 113.930 - 49 G HN 7.679 - 49 G HA2 4.298 - 49 G HA3 3.874 - 49 G CA 45.804 - 49 G N 110.448 - 50 Q HN 7.942 - 50 Q HA 4.262 - 50 Q CA 56.527 - 50 Q CB 29.551 - 50 Q CG 34.144 - 50 Q N 120.762 - 51 E HN 8.561 - 51 E HA 5.732 - 51 E CA 53.827 - 51 E CB 34.204 - 51 E CG 36.395 - 51 E N 119.848 - 52 G HN 8.755 - 52 G HA2 4.137 - 52 G HA3 3.969 - 52 G CA 45.581 - 52 G N 107.503 - 53 F HN 8.729 - 53 F HA 5.687 - 53 F CA 58.817 - 53 F CB 41.391 - 53 F N 119.360 - 54 I HN 9.586 - 54 I HA 5.223 - 54 I CA 57.326 - 54 I CB 40.615 - 54 I N 113.101 - 55 P HA 3.722 - 55 P CA 61.543 - 55 P CB 30.386 - 55 P CG 26.979 - 56 F HN 7.551 - 56 F HA 2.889 - 56 F CA 59.482 - 56 F CB 35.634 - 56 F N 123.607 - 57 N HN 7.259 - 57 N HA 4.047 - 57 N CA 52.288 - 57 N CB 35.688 - 57 N N 113.464 - 58 F HN 7.693 - 58 F HA 4.537 - 58 F CA 58.174 - 58 F CB 39.450 - 58 F N 119.804 - 59 V HN 7.041 - 59 V HA 5.276 - 59 V CA 58.424 - 59 V CB 35.827 - 59 V N 108.875 - 60 A HN 8.591 - 60 A HA 4.745 - 60 A CA 50.761 - 60 A CB 23.062 - 60 A N 121.783 - 61 K HN 8.638 - 61 K HA 4.296 - 61 K CA 57.628 - 61 K CB 32.918 - 61 K CG 24.999 - 61 K N 120.790 - 63 N HN 7.949 - 63 N HA 4.459 - 63 N CA 54.608 - 63 N CB 40.547 - 63 N N 123.266 - -S2 -3 0.157964512901 P -4 0.245008895342 L -5 0.370701648003 Q -6 0.604273974214 D -7 0.722713957382 N -8 0.862504314665 L -9 0.911553600808 V -10 0.89999246107 I -11 0.852034857624 A -12 0.805919545812 L -13 0.771387793212 H -14 0.74865782945 S -15 0.746160289492 Y -16 0.735584507549 E -17 0.705057988206 P -18 0.706634998325 S -19 0.739151035528 H -20 0.819288694492 D -21 0.843358206283 G -22 0.847634049556 D -23 0.836802662196 L -24 0.84141423907 G -25 0.857703660942 F -26 0.871750509218 E -27 0.870534266205 K -28 0.85180127673 G -29 0.851711147102 E -30 0.868076794967 Q -31 0.889357419399 L -32 0.878523991072 R -33 0.819969336036 I -34 0.724577713627 L -35 0.674890032077 E -38 0.698416700925 G -39 0.769972084435 E -40 0.848533583718 W -41 0.899513613764 W -42 0.911007630288 K -43 0.923147432478 A -44 0.904941157649 Q -45 0.85599200066 S -46 0.814310226776 L -47 0.771981887218 T -49 0.715486488069 G -50 0.73808898694 Q -51 0.83256631848 E -52 0.854687467519 G -53 0.889466826057 F -54 0.910681349467 I -55 0.926160025588 P -56 0.91348573012 F -57 0.903947799143 N -58 0.900331733825 F -59 0.911178874507 V -60 0.871061775032 A -61 0.808670707368 K -63 0.760081760651 N - -pH -6.40 diff --git a/train_model/shifts/5224.tab b/train_model/shifts/5224.tab deleted file mode 100644 index a285f0e..0000000 --- a/train_model/shifts/5224.tab +++ /dev/null @@ -1,861 +0,0 @@ -REMARK 48 D HN 8.860 21.897 13.190 -REMARK 48 D HA 4.978 21.897 13.190 -REMARK 48 D C 176.100 21.897 13.190 -REMARK 48 D CA 53.400 21.897 13.190 -REMARK 48 D CB 41.200 21.897 13.190 -REMARK 48 D N 128.193 21.897 13.190 -REMARK 49 D HN 8.500 21.567 13.190 -REMARK 49 D HA 4.818 21.567 13.190 -REMARK 49 D CA 54.300 21.567 13.190 -REMARK 49 D CB 38.900 21.567 13.190 -REMARK 49 D N 123.393 21.567 13.190 -REMARK 96 G HN 7.940 25.280 13.190 -REMARK 96 G HA2 3.850 25.280 13.190 -REMARK 96 G HA3 3.850 25.280 13.190 -REMARK 96 G CA 45.100 25.280 13.190 -REMARK 96 G N 107.493 25.280 13.190 -REMARK 97 N HN 8.670 28.290 13.190 -REMARK 97 N HA 4.918 28.290 13.190 -REMARK 97 N C 175.200 28.290 13.190 -REMARK 97 N CA 54.200 28.290 13.190 -REMARK 97 N CB 39.300 28.290 13.190 -REMARK 97 N CG 176.500 28.290 13.190 -REMARK 97 N N 113.993 28.290 13.190 -REMARK 98 S HN 7.590 24.730 13.190 -REMARK 98 S HA 5.398 24.730 13.190 -REMARK 98 S C 173.500 24.730 13.190 -REMARK 98 S CA 56.800 24.730 13.190 -REMARK 98 S CB 63.900 24.730 13.190 -REMARK 98 S N 113.493 24.730 13.190 -REMARK 116 L HN 8.780 21.233 13.190 -REMARK 116 L HA 5.368 21.233 13.190 -REMARK 116 L C 176.000 21.233 13.190 -REMARK 116 L CA 54.500 21.233 13.190 -REMARK 116 L CB 45.200 21.233 13.190 -REMARK 116 L CG 31.000 21.233 13.190 -REMARK 116 L N 130.493 21.233 13.190 -REMARK 117 V HN 8.800 26.120 13.190 -REMARK 117 V HA 5.238 26.120 13.190 -REMARK 117 V C 175.200 26.120 13.190 -REMARK 117 V CA 60.500 26.120 13.190 -REMARK 117 V CB 35.600 26.120 13.190 -REMARK 117 V N 120.593 26.120 13.190 - -DATA SEQUENCE SSFSQHARTS GRVAVEEVDE EGKFVRLRNK SNEDQSMGNW QIKRQNGDDP -DATA SEQUENCE LLTYRFPPKF TLKAGQVVTI WAAGAGATHS PPTDLVWKAQ NTWGCGNSLR -DATA SEQUENCE TALINSTGEE VAMRKLVRSV -DATA SEQUENCE TALINSTGEE VAMRKLVRSV - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 S HN 8.270 - 1 S HA 4.628 - 1 S C 174.600 - 1 S CA 58.400 - 1 S CB 64.400 - 1 S N 117.593 - 2 S HN 8.630 - 2 S HA 4.628 - 2 S C 173.800 - 2 S CA 58.500 - 2 S CB 64.600 - 2 S N 119.293 - 3 F HN 8.650 - 3 F HA 4.998 - 3 F C 176.800 - 3 F CA 57.900 - 3 F CB 40.900 - 3 F N 120.393 - 4 S HN 9.200 - 4 S HA 4.848 - 4 S C 175.100 - 4 S CA 57.900 - 4 S CB 64.900 - 4 S N 119.893 - 5 Q HN 8.730 - 5 Q HA 5.758 - 5 Q C 173.900 - 5 Q CA 54.800 - 5 Q CB 31.600 - 5 Q CG 33.500 - 5 Q N 120.793 - 6 H HN 8.640 - 6 H HA 5.008 - 6 H C 173.100 - 6 H CA 55.100 - 6 H CB 33.300 - 6 H N 119.893 - 7 A HN 8.700 - 7 A HA 5.248 - 7 A C 175.700 - 7 A CA 51.700 - 7 A CB 23.600 - 7 A N 125.893 - 8 R HN 8.100 - 8 R HA 4.778 - 8 R CA 55.500 - 8 R CB 34.600 - 8 R CG 27.400 - 8 R N 119.193 - 9 T HA 4.778 - 9 T C 173.500 - 9 T CA 62.900 - 9 T CB 71.300 - 10 S HN 8.760 - 10 S HA 4.878 - 10 S C 173.600 - 10 S CA 57.900 - 10 S CB 64.600 - 10 S N 122.193 - 11 G HN 7.920 - 11 G HA2 4.410 - 11 G HA3 3.810 - 11 G C 175.200 - 11 G CA 45.100 - 11 G N 112.293 - 12 R HN 8.640 - 12 R HA 4.178 - 12 R C 175.400 - 12 R CA 59.400 - 12 R CB 31.500 - 12 R CG 27.500 - 12 R N 119.893 - 13 V HN 7.790 - 13 V HA 4.798 - 13 V C 173.300 - 13 V CA 61.200 - 13 V CB 33.900 - 13 V N 115.093 - 14 A HN 8.850 - 14 A HA 4.688 - 14 A C 178.300 - 14 A CA 50.000 - 14 A CB 22.700 - 14 A N 127.693 - 15 V HN 8.580 - 15 V HA 4.098 - 15 V C 174.300 - 15 V CA 62.600 - 15 V CB 29.100 - 15 V N 121.393 - 16 E HN 8.030 - 16 E HA 4.228 - 16 E C 177.300 - 16 E CA 58.100 - 16 E CB 32.000 - 16 E CG 35.500 - 16 E N 131.193 - 17 E HN 7.640 - 17 E HA 4.588 - 17 E C 173.800 - 17 E CA 55.500 - 17 E CB 34.500 - 17 E CG 36.400 - 17 E N 114.593 - 18 V HN 8.790 - 18 V HA 3.728 - 18 V C 173.200 - 18 V CA 60.900 - 18 V CB 34.500 - 18 V N 126.893 - 19 D HN 6.360 - 19 D HA 4.168 - 19 D C 178.600 - 19 D CA 54.300 - 19 D CB 43.000 - 19 D N 123.093 - 20 E HN 9.300 - 20 E HA 3.498 - 20 E C 175.900 - 20 E CA 58.700 - 20 E CB 29.300 - 20 E CG 36.500 - 20 E N 129.293 - 21 E HN 7.340 - 21 E HA 4.488 - 21 E C 177.400 - 21 E CA 55.900 - 21 E CB 29.800 - 21 E CG 37.100 - 21 E N 114.893 - 22 G HN 7.260 - 22 G HA2 3.880 - 22 G HA3 3.880 - 22 G C 175.100 - 22 G CA 46.800 - 22 G N 105.993 - 23 K HN 9.530 - 23 K HA 4.658 - 23 K C 177.400 - 23 K CA 60.200 - 23 K CB 33.400 - 23 K CG 25.900 - 23 K N 119.093 - 24 F HN 6.630 - 24 F HA 5.738 - 24 F C 174.500 - 24 F CA 56.500 - 24 F CB 40.800 - 24 F N 108.193 - 25 V HN 7.860 - 25 V HA 3.938 - 25 V C 172.600 - 25 V CA 62.100 - 25 V CB 36.200 - 25 V N 120.993 - 26 R HN 9.100 - 26 R HA 5.438 - 26 R C 174.800 - 26 R CA 55.100 - 26 R CB 33.800 - 26 R N 126.893 - 27 L HN 9.110 - 27 L HA 5.428 - 27 L C 175.000 - 27 L CA 52.400 - 27 L CB 43.800 - 27 L CG 27.400 - 27 L N 124.493 - 28 R HN 8.340 - 28 R HA 5.228 - 28 R C 174.600 - 28 R CA 54.400 - 28 R CB 36.000 - 28 R CG 27.800 - 28 R N 118.593 - 29 N HN 8.730 - 29 N HA 5.018 - 29 N C 173.900 - 29 N CA 51.800 - 29 N CB 37.500 - 29 N N 125.893 - 30 K HN 8.410 - 30 K HA 4.988 - 30 K C 175.800 - 30 K CA 55.200 - 30 K CB 31.400 - 30 K CG 24.100 - 30 K N 125.993 - 31 S HN 8.700 - 31 S HA 4.888 - 31 S C 172.800 - 31 S CA 57.500 - 31 S CB 67.100 - 31 S N 120.293 - 32 N HN 8.340 - 32 N HA 4.878 - 32 N C 173.800 - 32 N CA 53.000 - 32 N CB 38.700 - 32 N CG 175.900 - 32 N N 115.993 - 33 E HN 8.730 - 33 E HA 4.698 - 33 E C 174.500 - 33 E CA 54.600 - 33 E CB 33.500 - 33 E CG 36.400 - 33 E N 120.793 - 34 D HN 8.620 - 34 D HA 4.128 - 34 D C 174.300 - 34 D CA 54.700 - 34 D CB 40.600 - 34 D N 123.393 - 35 Q HN 7.880 - 35 Q HA 4.638 - 35 Q C 174.400 - 35 Q CA 52.900 - 35 Q CB 32.300 - 35 Q CG 32.300 - 35 Q N 118.893 - 36 S HN 8.920 - 36 S HA 4.538 - 36 S C 175.600 - 36 S CA 59.100 - 36 S CB 63.200 - 36 S N 126.093 - 37 M HN 8.780 - 37 M HA 2.568 - 37 M C 174.900 - 37 M CA 54.000 - 37 M CB 34.200 - 37 M CG 30.300 - 37 M N 126.893 - 38 G HN 7.740 - 38 G HA2 4.110 - 38 G HA3 3.650 - 38 G CA 47.100 - 38 G N 108.593 - 39 N HA 4.518 - 39 N C 175.400 - 39 N CA 55.500 - 39 N CB 38.200 - 39 N N 115.893 - 40 W HN 8.320 - 40 W HA 4.698 - 40 W C 175.300 - 40 W CA 59.100 - 40 W CB 28.500 - 40 W N 121.093 - 41 Q HN 9.320 - 41 Q HA 5.908 - 41 Q C 175.500 - 41 Q CA 54.300 - 41 Q CB 34.500 - 41 Q CG 34.300 - 41 Q N 116.893 - 42 I HN 9.360 - 42 I HA 5.508 - 42 I C 175.500 - 42 I CA 60.000 - 42 I CB 40.800 - 42 I N 120.093 - 43 K HN 9.270 - 43 K HA 5.388 - 43 K C 175.400 - 43 K CA 53.300 - 43 K CB 35.600 - 43 K CG 26.000 - 43 K N 126.293 - 44 R HN 9.650 - 44 R HA 5.668 - 44 R C 173.200 - 44 R CA 53.300 - 44 R CB 35.000 - 44 R CG 27.900 - 44 R N 127.993 - 45 Q HN 9.300 - 45 Q HA 4.988 - 45 Q C 174.300 - 45 Q CA 54.100 - 45 Q CB 32.100 - 45 Q CG 33.900 - 45 Q N 129.893 - 46 N HN 9.530 - 46 N HA 5.718 - 46 N C 174.400 - 46 N CA 51.000 - 46 N CB 39.000 - 46 N N 132.393 - 47 G HN 8.790 - 47 G HA2 3.970 - 47 G HA3 3.760 - 47 G C 174.500 - 47 G CA 48.200 - 47 G N 112.493 - 50 P HA 4.508 - 50 P C 177.400 - 50 P CA 63.700 - 50 P CB 31.700 - 50 P CG 27.700 - 51 L HN 8.360 - 51 L HA 4.298 - 51 L C 177.100 - 51 L CA 56.500 - 51 L CB 43.200 - 51 L CG 27.100 - 51 L N 125.393 - 52 L HN 8.540 - 52 L HA 5.038 - 52 L C 176.300 - 52 L CA 54.000 - 52 L CB 45.400 - 52 L CG 26.900 - 52 L N 126.593 - 53 T HN 8.740 - 53 T HA 5.458 - 53 T C 172.600 - 53 T CA 61.500 - 53 T CB 71.300 - 53 T N 117.493 - 54 Y HN 9.070 - 54 Y HA 3.718 - 54 Y C 173.500 - 54 Y CA 56.700 - 54 Y CB 40.500 - 54 Y N 129.893 - 55 R HN 7.030 - 55 R HA 4.698 - 55 R C 174.500 - 55 R CA 54.000 - 55 R CB 32.000 - 55 R CG 27.600 - 55 R N 127.593 - 56 F HN 8.480 - 56 F HA 4.088 - 56 F CA 58.200 - 56 F CB 39.100 - 56 F N 126.293 - 57 P HA 4.818 - 57 P CA 61.700 - 57 P CB 31.100 - 57 P CG 27.600 - 58 P HA 4.308 - 58 P CA 65.100 - 58 P CB 32.100 - 58 P CG 27.500 - 59 K HN 7.600 - 59 K HA 4.598 - 59 K C 176.100 - 59 K CA 55.300 - 59 K CB 33.000 - 59 K CG 24.800 - 59 K N 114.793 - 60 F HN 7.970 - 60 F HA 4.288 - 60 F C 173.400 - 60 F CA 60.400 - 60 F CB 41.100 - 60 F N 123.693 - 61 T HN 7.720 - 61 T HA 4.458 - 61 T C 171.000 - 61 T CA 61.400 - 61 T CB 71.400 - 61 T N 126.193 - 62 L HN 8.260 - 62 L HA 4.598 - 62 L C 176.200 - 62 L CA 52.400 - 62 L CB 44.000 - 62 L CG 27.600 - 62 L N 128.493 - 63 K HN 8.670 - 63 K HA 3.888 - 63 K C 175.300 - 63 K CA 57.100 - 63 K CB 32.600 - 63 K CG 25.800 - 63 K N 130.693 - 64 A HN 8.350 - 64 A HA 3.568 - 64 A C 178.500 - 64 A CA 53.900 - 64 A CB 19.000 - 64 A N 123.293 - 65 G HN 7.300 - 65 G HA2 4.030 - 65 G HA3 4.030 - 65 G C 174.800 - 65 G CA 46.900 - 65 G N 112.793 - 66 Q HN 8.030 - 66 Q HA 4.488 - 66 Q C 174.300 - 66 Q CA 55.300 - 66 Q CB 30.000 - 66 Q CG 34.500 - 66 Q N 119.793 - 67 V HN 7.900 - 67 V HA 5.298 - 67 V C 176.300 - 67 V CA 59.600 - 67 V CB 35.400 - 67 V N 118.793 - 68 V HN 8.540 - 68 V HA 5.158 - 68 V C 172.400 - 68 V CA 59.400 - 68 V CB 34.100 - 68 V N 122.893 - 69 T HN 8.480 - 69 T HA 4.618 - 69 T C 172.200 - 69 T CA 62.800 - 69 T CB 69.200 - 69 T N 126.393 - 70 I HN 8.960 - 70 I HA 5.008 - 70 I C 176.500 - 70 I CA 60.400 - 70 I CB 36.900 - 70 I N 127.093 - 71 W HN 9.850 - 71 W HA 5.338 - 71 W C 176.800 - 71 W CA 56.200 - 71 W CB 31.500 - 71 W N 132.793 - 72 A HN 8.880 - 72 A HA 4.638 - 72 A C 178.800 - 72 A CA 51.900 - 72 A CB 18.800 - 72 A N 124.793 - 73 A HN 8.560 - 73 A HA 3.948 - 73 A C 179.100 - 73 A CA 55.200 - 73 A CB 18.200 - 73 A N 124.393 - 74 G HN 8.100 - 74 G HA2 4.130 - 74 G HA3 3.840 - 74 G C 174.900 - 74 G CA 45.600 - 74 G N 103.593 - 75 A HN 7.610 - 75 A HA 4.398 - 75 A C 173.100 - 75 A CA 53.600 - 75 A CB 20.800 - 75 A N 121.093 - 76 G HN 7.920 - 76 G HA2 3.840 - 76 G HA3 3.670 - 76 G C 173.900 - 76 G CA 45.700 - 76 G N 107.493 - 77 A HN 7.780 - 77 A HA 3.838 - 77 A C 176.400 - 77 A CA 51.200 - 77 A CB 18.200 - 77 A N 123.393 - 78 T HN 7.470 - 78 T HA 4.258 - 78 T C 172.700 - 78 T CA 61.500 - 78 T CB 70.800 - 78 T N 115.793 - 79 H HN 8.590 - 79 H HA 4.368 - 79 H C 174.600 - 79 H CA 58.100 - 79 H CB 31.800 - 79 H N 127.093 - 80 S HN 8.920 - 80 S HA 4.778 - 80 S CA 55.100 - 80 S CB 63.000 - 80 S N 123.393 - 81 P HA 4.258 - 81 P CA 61.900 - 81 P CB 30.500 - 81 P CG 27.600 - 82 P HA 4.688 - 82 P C 175.400 - 82 P CA 64.900 - 82 P CB 34.900 - 83 T HN 7.800 - 83 T HA 4.658 - 83 T C 175.900 - 83 T CA 65.000 - 83 T CB 69.500 - 83 T N 112.993 - 84 D HN 7.750 - 84 D HA 5.918 - 84 D C 173.200 - 84 D CA 54.100 - 84 D CB 45.200 - 84 D N 124.993 - 85 L HN 9.350 - 85 L HA 5.208 - 85 L CA 52.500 - 85 L CB 43.500 - 85 L CG 27.800 - 85 L N 124.393 - 86 V HN 10.950 - 86 V HA 4.928 - 86 V C 176.400 - 86 V CA 62.200 - 86 V CB 33.400 - 86 V N 127.593 - 87 W HN 9.580 - 87 W HA 5.228 - 87 W C 174.100 - 87 W CA 53.000 - 87 W CB 28.300 - 87 W N 133.393 - 88 K HN 8.000 - 88 K HA 3.888 - 88 K C 179.300 - 88 K CA 59.000 - 88 K CB 32.600 - 88 K CG 25.600 - 88 K N 124.493 - 89 A HN 7.330 - 89 A HA 4.078 - 89 A C 176.000 - 89 A CA 52.900 - 89 A CB 19.600 - 89 A N 116.693 - 90 Q HN 6.200 - 90 Q HA 4.198 - 90 Q CA 52.300 - 90 Q CB 29.200 - 90 Q CG 31.300 - 90 Q N 116.093 - 91 N HN 8.620 - 91 N HA 4.328 - 91 N C 174.600 - 91 N CA 56.100 - 91 N CB 38.800 - 92 T HN 7.180 - 92 T HA 4.498 - 92 T C 171.800 - 92 T CA 59.200 - 92 T CB 70.000 - 92 T N 111.193 - 93 W HN 9.790 - 93 W HA 4.398 - 93 W C 176.100 - 93 W CA 60.300 - 93 W CB 29.100 - 93 W N 127.093 - 94 G HN 8.520 - 94 G HA2 4.290 - 94 G HA3 3.540 - 94 G C 171.900 - 94 G CA 44.100 - 94 G N 106.893 - 95 C HN 7.910 - 95 C HA 4.528 - 95 C C 177.800 - 95 C CA 56.800 - 95 C N 114.693 - 99 L HN 9.210 - 99 L HA 5.368 - 99 L C 176.300 - 99 L CA 53.600 - 99 L CB 43.100 - 99 L CG 27.400 - 99 L N 126.293 - 100 R HN 9.330 - 100 R HA 4.828 - 100 R CA 56.500 - 100 R CB 27.900 - 100 R N 129.893 - 101 T HN 8.410 - 101 T HA 4.988 - 101 T C 171.700 - 101 T CA 62.800 - 101 T CB 70.200 - 102 A HN 9.390 - 102 A HA 5.258 - 102 A C 174.100 - 102 A CA 50.400 - 102 A CB 23.600 - 102 A N 130.193 - 103 L HN 8.930 - 103 L HA 5.198 - 103 L C 173.600 - 103 L CA 53.200 - 103 L CB 46.000 - 103 L CG 24.100 - 103 L N 124.693 - 104 I HN 9.600 - 104 I HA 4.908 - 104 I C 175.800 - 104 I CA 57.500 - 104 I CB 39.000 - 104 I N 129.993 - 105 N HN 8.000 - 105 N HA 2.588 - 105 N C 177.300 - 105 N CA 50.500 - 105 N CB 37.200 - 105 N CG 178.500 - 105 N N 122.493 - 106 S HN 6.620 - 106 S HA 4.208 - 106 S C 175.300 - 106 S CA 60.700 - 106 S CB 63.200 - 106 S N 110.793 - 107 T HN 7.340 - 107 T HA 4.528 - 107 T C 174.900 - 107 T CA 61.100 - 107 T CB 68.700 - 107 T N 111.393 - 108 G HN 7.470 - 108 G HA2 3.350 - 108 G HA3 4.140 - 108 G C 173.900 - 108 G CA 45.600 - 108 G N 108.393 - 109 E HN 7.810 - 109 E HA 4.268 - 109 E C 175.200 - 109 E CA 55.200 - 109 E CB 30.500 - 109 E CG 36.100 - 109 E N 122.393 - 110 E HN 8.700 - 110 E HA 4.618 - 110 E C 176.700 - 110 E CA 56.700 - 110 E CB 30.100 - 110 E CG 36.100 - 110 E N 125.493 - 111 V HN 8.810 - 111 V HA 4.548 - 111 V C 176.100 - 111 V CA 61.400 - 111 V CB 32.700 - 111 V N 122.193 - 112 A HN 7.930 - 112 A HA 4.548 - 112 A C 175.700 - 112 A CA 52.500 - 112 A CB 23.500 - 112 A N 123.293 - 113 M HN 9.200 - 113 M HA 5.468 - 113 M C 175.700 - 113 M CA 54.800 - 113 M CB 34.400 - 113 M CG 31.000 - 113 M N 115.393 - 114 R HN 8.940 - 114 R HA 5.058 - 114 R C 174.700 - 114 R CA 57.300 - 114 R CB 33.400 - 114 R N 121.893 - 115 K HN 9.830 - 115 K HA 5.378 - 115 K C 172.800 - 115 K CA 54.600 - 115 K CB 36.800 - 115 K N 134.093 - 118 R HN 8.950 - 118 R HA 4.268 - 118 R C 175.700 - 118 R CA 56.200 - 118 R CB 31.000 - 118 R CG 26.900 - 118 R N 129.993 - 119 S HN 8.520 - 119 S HA 4.558 - 119 S C 174.100 - 119 S CA 58.100 - 119 S CB 63.900 - 119 S N 120.893 - 120 V HN 8.170 - 120 V HA 4.328 - 120 V C 176.000 - 120 V CA 62.200 - 120 V CB 33.100 - 120 V N 121.293 - -S2 -1 0.53413966318 S -2 0.582788366277 S -3 0.699610817156 F -4 0.796088058085 S -5 0.861516615562 Q -6 0.853776127658 H -7 0.853469013707 A -8 0.833132413057 R -9 0.818482072564 T -10 0.801817767787 S -11 0.808142160157 G -12 0.832582097108 R -13 0.849412230811 V -14 0.843026888526 A -15 0.829416747702 V -16 0.837408285632 E -17 0.862792794955 E -18 0.89329193028 V -19 0.898309331744 D -20 0.872762968751 E -21 0.842794673015 E -22 0.842554769462 G -23 0.867380319372 K -24 0.898503711697 F -25 0.904464732095 V -26 0.91062990016 R -27 0.908991543883 L -28 0.898966667545 R -29 0.873844534248 N -30 0.84737315093 K -31 0.82632960205 S -32 0.81592850361 N -33 0.827498292306 E -34 0.838661785554 D -35 0.866846120706 Q -36 0.868720733454 S -37 0.877208848264 M -38 0.826105526177 G -39 0.826790872534 N -40 0.838269456576 W -41 0.901889401549 Q -42 0.925754312046 I -43 0.934657179305 K -44 0.93565080156 R -45 0.919103051253 Q -46 0.889945582826 N -47 0.819771749999 G -50 0.655578172009 P -51 0.712751760244 L -52 0.824368699506 L -53 0.885502775674 T -54 0.900575554526 Y -55 0.884777093566 R -56 0.854004932587 F -57 0.812727635163 P -58 0.801675132116 P -59 0.818166770012 K -60 0.855235657339 F -61 0.870693509955 T -62 0.861227638197 L -63 0.833726694341 K -64 0.799131129403 A -65 0.79386219591 G -66 0.82303147637 Q -67 0.874775514436 V -68 0.904195369141 V -69 0.90009413718 T -70 0.887166424718 I -71 0.869387782156 W -72 0.829262506878 A -73 0.810798552104 A -74 0.783474597934 G -75 0.800325780073 A -76 0.785712681295 G -77 0.811449824701 A -78 0.816064334261 T -79 0.836348353191 H -80 0.824673906937 S -81 0.819048887983 P -82 0.835837319133 P -83 0.866361663626 T -84 0.901256143234 D -85 0.915319780583 L -86 0.918395115955 V -87 0.908110115023 W -88 0.886809095652 K -89 0.867244179041 A -90 0.864076293001 Q -91 0.865139741752 N -92 0.868906178833 T -93 0.858668784025 W -94 0.850992765603 G -95 0.845635051877 C -99 0.892807198126 L -100 0.896769143715 R -101 0.907159245204 T -102 0.922747353823 A -103 0.93444141561 L -104 0.934985800022 I -105 0.922367186968 N -106 0.866016659219 S -107 0.795025129693 T -108 0.739107803417 G -109 0.720510363185 E -110 0.741429211686 E -111 0.783507148903 V -112 0.832268425859 A -113 0.876100260811 M -114 0.900598113588 R -115 0.92002035082 K -118 0.703514829927 R -119 0.595956229858 S -120 0.530006978876 V - -pH -6.30 diff --git a/train_model/shifts/5226.tab b/train_model/shifts/5226.tab deleted file mode 100644 index 069e59f..0000000 --- a/train_model/shifts/5226.tab +++ /dev/null @@ -1,699 +0,0 @@ -REMARK 9 S HN 8.369 29.643 17.522 -REMARK 9 S HA 4.455 29.643 17.522 -REMARK 9 S N 115.973 29.643 17.522 -REMARK 9 S CA 58.335 29.643 17.522 -REMARK 9 S C 174.764 29.643 17.522 -REMARK 9 S CB 63.551 29.643 17.522 -REMARK 31 N HN 8.572 32.990 17.522 -REMARK 31 N HA 4.649 32.990 17.522 -REMARK 31 N N 118.787 32.990 17.522 -REMARK 31 N CA 54.794 32.990 17.522 -REMARK 31 N C 177.049 32.990 17.522 -REMARK 31 N CB 38.159 32.990 17.522 -REMARK 32 Q HN 7.770 35.107 17.522 -REMARK 32 Q HA 4.456 35.107 17.522 -REMARK 32 Q N 119.315 35.107 17.522 -REMARK 32 Q CA 55.923 35.107 17.522 -REMARK 32 Q C 176.617 35.107 17.522 -REMARK 32 Q CB 28.774 35.107 17.522 -REMARK 32 Q CG 34.363 35.107 17.522 -REMARK 33 G HN 7.687 33.753 17.522 -REMARK 33 G HA2 3.704 33.753 17.522 -REMARK 33 G HA3 4.272 33.753 17.522 -REMARK 33 G N 106.695 33.753 17.522 -REMARK 33 G CA 45.454 33.753 17.522 -REMARK 33 G C 174.712 33.753 17.522 -REMARK 34 V HN 7.450 31.267 17.522 -REMARK 34 V HA 4.025 31.267 17.522 -REMARK 34 V N 122.352 31.267 17.522 -REMARK 34 V CA 62.551 31.267 17.522 -REMARK 34 V C 176.028 31.267 17.522 -REMARK 34 V CB 30.953 31.267 17.522 -REMARK 97 K HN 8.190 29.883 17.522 -REMARK 97 K HA 4.070 29.883 17.522 -REMARK 97 K N 131.905 29.883 17.522 -REMARK 97 K CA 57.757 29.883 17.522 -REMARK 97 K C 181.311 29.883 17.522 -REMARK 97 K CB 33.686 29.883 17.522 -REMARK 97 K CG 25.183 29.883 17.522 - -DATA SEQUENCE MSSGTPTPSN VVLIGKKPVM NYVLAALTLL NQGVSEIVIK ARGRAISKAV -DATA SEQUENCE DTVEIVRNRF LPDKIEIKEI RVGSQVVTSQ DGRQSRVSTI EIAIRKK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 S HA 4.542 - 3 S CA 58.323 - 3 S C 174.948 - 3 S CB 63.771 - 4 G HN 8.414 - 4 G HA2 4.000 - 4 G HA3 4.000 - 4 G N 111.423 - 4 G CA 45.043 - 4 G C 174.138 - 5 T HN 8.047 - 5 T HA 4.608 - 5 T N 117.111 - 5 T CA 59.531 - 5 T C 173.184 - 5 T CB 69.575 - 6 P HA 4.476 - 6 P N 139.887 - 6 P CA 62.955 - 6 P C 177.075 - 6 P CB 31.974 - 6 P CG 27.005 - 7 T HN 8.262 - 7 T HA 4.526 - 7 T N 118.326 - 7 T CA 59.601 - 7 T C 173.184 - 7 T CB 69.521 - 8 P HA 4.453 - 8 P N 139.859 - 8 P CA 62.870 - 8 P C 177.203 - 8 P CB 32.102 - 8 P CG 27.229 - 10 N HN 8.231 - 10 N HA 4.795 - 10 N N 122.239 - 10 N CA 52.483 - 10 N C 173.342 - 10 N CB 38.062 - 11 V HN 7.500 - 11 V HA 4.876 - 11 V N 119.477 - 11 V CA 60.594 - 11 V C 176.351 - 11 V CB 34.009 - 12 V HN 9.175 - 12 V HA 4.096 - 12 V N 129.808 - 12 V CA 61.418 - 12 V C 173.801 - 12 V CB 33.334 - 13 L HN 8.319 - 13 L HA 4.636 - 13 L N 129.441 - 13 L CA 53.398 - 13 L C 176.604 - 13 L CB 42.188 - 13 L CG 26.947 - 14 I HN 8.619 - 14 I HA 2.643 - 14 I N 126.926 - 14 I CA 59.195 - 14 I C 175.282 - 14 I CB 34.228 - 15 G HN 6.164 - 15 G HA2 3.906 - 15 G HA3 3.906 - 15 G N 117.974 - 15 G CA 45.556 - 15 G C 174.837 - 16 K HN 8.695 - 16 K HA 4.248 - 16 K N 122.035 - 16 K CA 57.260 - 16 K C 177.487 - 16 K CB 33.373 - 16 K CG 24.784 - 17 K HN 7.976 - 17 K HA 4.449 - 17 K N 119.729 - 17 K CA 55.923 - 17 K C 173.470 - 17 K CB 29.698 - 18 P HA 4.469 - 18 P N 135.806 - 18 P CA 63.314 - 18 P C 177.950 - 18 P CB 32.104 - 18 P CG 28.055 - 19 V HN 8.704 - 19 V HA 3.939 - 19 V N 122.638 - 19 V CA 66.516 - 19 V C 177.395 - 19 V CB 31.984 - 20 M HN 8.642 - 20 M HA 4.464 - 20 M N 118.344 - 20 M CA 56.075 - 20 M C 178.340 - 20 M CB 29.519 - 20 M CG 32.421 - 21 N HN 7.977 - 21 N HA 4.087 - 21 N N 117.338 - 21 N CA 57.309 - 21 N C 177.987 - 21 N CB 38.177 - 22 Y HN 7.186 - 22 Y HA 4.249 - 22 Y N 120.370 - 22 Y CA 60.491 - 22 Y C 177.422 - 22 Y CB 37.868 - 23 V HN 8.012 - 23 V HA 3.357 - 23 V N 122.200 - 23 V CA 66.168 - 23 V C 177.885 - 23 V CB 32.012 - 24 L HN 8.132 - 24 L HA 3.895 - 24 L N 118.056 - 24 L CA 57.724 - 24 L C 180.449 - 24 L CB 40.477 - 24 L CG 27.161 - 25 A HN 7.521 - 25 A HA 4.111 - 25 A N 123.889 - 25 A CA 55.403 - 25 A C 180.364 - 25 A CB 17.946 - 26 A HN 8.127 - 26 A HA 3.906 - 26 A N 120.875 - 26 A CA 54.975 - 26 A C 179.093 - 26 A CB 17.356 - 27 L HN 8.583 - 27 L HA 3.884 - 27 L N 117.475 - 27 L CA 57.736 - 27 L C 179.293 - 27 L CB 41.345 - 27 L CG 23.358 - 28 T HN 8.272 - 28 T HA 3.887 - 28 T N 116.672 - 28 T CA 67.009 - 28 T C 176.575 - 28 T CB 68.479 - 29 L HN 7.201 - 29 L HA 4.040 - 29 L N 121.258 - 29 L CA 58.072 - 29 L C 179.440 - 29 L CB 42.311 - 29 L CG 26.980 - 30 L HN 8.049 - 30 L HA 4.289 - 30 L N 119.254 - 30 L CA 57.533 - 30 L C 181.197 - 30 L CB 41.759 - 30 L CG 26.817 - 35 S HN 8.266 - 35 S HA 4.236 - 35 S N 119.686 - 35 S CA 60.491 - 35 S C 173.579 - 35 S CB 63.793 - 36 E HN 7.316 - 36 E HA 5.292 - 36 E N 119.453 - 36 E CA 54.897 - 36 E C 175.539 - 36 E CB 32.724 - 36 E CG 36.186 - 37 I HN 8.589 - 37 I HA 4.985 - 37 I N 120.182 - 37 I CA 58.695 - 37 I C 174.051 - 37 I CB 41.754 - 38 V HN 8.525 - 38 V HA 4.832 - 38 V N 123.099 - 38 V CA 60.807 - 38 V C 174.453 - 38 V CB 34.402 - 39 I HN 9.257 - 39 I HA 4.823 - 39 I N 129.621 - 39 I CA 59.500 - 39 I C 175.435 - 39 I CB 38.407 - 40 K HN 8.574 - 40 K HA 5.357 - 40 K N 126.988 - 40 K CA 54.488 - 40 K C 174.396 - 40 K CB 37.097 - 40 K CG 25.845 - 41 A HN 8.392 - 41 A HA 4.658 - 41 A N 121.411 - 41 A CA 50.653 - 41 A C 174.851 - 41 A CB 25.776 - 42 R HN 8.419 - 42 R HA 5.240 - 42 R N 117.476 - 42 R CA 53.562 - 42 R C 176.931 - 42 R CB 34.129 - 42 R CG 26.478 - 43 G HN 9.113 - 43 G HA2 3.950 - 43 G HA3 4.026 - 43 G N 110.470 - 43 G CA 46.326 - 43 G C 176.030 - 44 R HN 8.956 - 44 R HA 4.120 - 44 R N 125.141 - 44 R CA 58.284 - 44 R C 178.345 - 44 R CB 29.910 - 44 R CG 27.714 - 45 A HN 7.734 - 45 A HA 4.249 - 45 A N 120.418 - 45 A CA 53.101 - 45 A C 177.759 - 45 A CB 18.301 - 46 I HN 8.010 - 46 I HA 3.255 - 46 I N 121.540 - 46 I CA 66.271 - 46 I C 178.092 - 46 I CB 37.830 - 47 S HN 7.484 - 47 S HA 3.929 - 47 S N 113.328 - 47 S CA 62.339 - 47 S C 174.810 - 47 S CB 62.307 - 48 K HN 6.741 - 48 K HA 4.256 - 48 K N 122.985 - 48 K CA 58.243 - 48 K C 179.876 - 48 K CB 32.435 - 48 K CG 24.864 - 49 A HN 8.032 - 49 A HA 3.783 - 49 A N 125.077 - 49 A CA 55.272 - 49 A C 178.336 - 49 A CB 18.317 - 50 V HN 7.273 - 50 V HA 3.369 - 50 V N 117.645 - 50 V CA 67.163 - 50 V C 177.518 - 50 V CB 30.535 - 51 D HN 8.281 - 51 D HA 4.112 - 51 D N 119.206 - 51 D CA 57.822 - 51 D C 177.507 - 51 D CB 40.875 - 52 T HN 7.944 - 52 T HA 3.566 - 52 T N 115.213 - 52 T CA 67.473 - 52 T C 175.994 - 52 T CB 68.617 - 53 V HN 7.428 - 53 V HA 3.301 - 53 V N 119.734 - 53 V CA 67.060 - 53 V C 177.178 - 53 V CB 31.451 - 54 E HN 8.516 - 54 E HA 3.898 - 54 E N 119.705 - 54 E CA 58.643 - 54 E C 180.123 - 54 E CB 30.521 - 54 E CG 36.888 - 55 I HN 8.710 - 55 I HA 3.737 - 55 I N 122.582 - 55 I CA 65.910 - 55 I C 179.679 - 55 I CB 37.709 - 56 V HN 8.183 - 56 V HA 3.561 - 56 V N 120.542 - 56 V CA 68.087 - 56 V C 177.810 - 56 V CB 31.408 - 57 R HN 8.588 - 57 R HA 3.906 - 57 R N 116.563 - 57 R CA 59.157 - 57 R C 176.494 - 57 R CB 30.950 - 57 R CG 26.958 - 58 N HN 7.754 - 58 N HA 4.752 - 58 N N 113.828 - 58 N CA 54.897 - 58 N C 175.931 - 58 N CB 39.869 - 59 R HN 8.007 - 59 R HA 4.265 - 59 R N 117.756 - 59 R CA 56.196 - 59 R C 176.249 - 59 R CB 30.452 - 59 R CG 26.475 - 60 F HN 7.181 - 60 F HA 4.628 - 60 F N 116.404 - 60 F CA 59.208 - 60 F C 175.572 - 60 F CB 42.099 - 61 L HN 8.261 - 61 L HA 4.697 - 61 L N 121.326 - 61 L CA 53.093 - 61 L C 174.286 - 61 L CB 42.506 - 61 L CG 24.179 - 62 P HA 4.561 - 62 P CA 64.362 - 62 P C 177.898 - 62 P CB 31.193 - 62 P CG 27.613 - 63 D HN 8.600 - 63 D HA 4.472 - 63 D N 116.584 - 63 D CA 55.513 - 63 D C 176.624 - 63 D CB 40.321 - 64 K HN 7.807 - 64 K HA 4.510 - 64 K N 116.962 - 64 K CA 55.881 - 64 K C 176.030 - 64 K CB 34.175 - 64 K CG 24.738 - 65 I HN 7.761 - 65 I HA 4.986 - 65 I N 117.423 - 65 I CA 57.309 - 65 I C 174.736 - 65 I CB 39.361 - 66 E HN 9.095 - 66 E HA 4.667 - 66 E N 125.558 - 66 E CA 53.756 - 66 E C 175.512 - 66 E CB 33.308 - 66 E CG 35.445 - 67 I HN 8.861 - 67 I HA 4.197 - 67 I N 125.058 - 67 I CA 61.295 - 67 I C 175.664 - 67 I CB 36.538 - 68 K HN 8.960 - 68 K HA 4.191 - 68 K N 131.445 - 68 K CA 57.321 - 68 K C 176.469 - 68 K CB 33.754 - 68 K CG 24.284 - 69 E HN 7.514 - 69 E HA 4.535 - 69 E N 115.179 - 69 E CA 55.888 - 69 E C 173.816 - 69 E CB 33.021 - 69 E CG 35.816 - 70 I HN 8.390 - 70 I HA 4.863 - 70 I N 123.682 - 70 I CA 60.938 - 70 I C 174.486 - 70 I CB 40.288 - 71 R HN 9.017 - 71 R HA 4.864 - 71 R N 125.974 - 71 R CA 54.313 - 71 R C 176.493 - 71 R CB 33.481 - 71 R CG 27.056 - 72 V HN 8.751 - 72 V HA 5.113 - 72 V N 119.675 - 72 V CA 58.695 - 72 V C 175.288 - 72 V CB 34.103 - 73 G HN 7.862 - 73 G HA2 3.677 - 73 G HA3 4.204 - 73 G N 111.177 - 73 G CA 45.360 - 73 G C 172.451 - 74 S HN 7.886 - 74 S HA 5.479 - 74 S N 112.955 - 74 S CA 58.197 - 74 S C 173.430 - 74 S CB 67.269 - 75 Q HN 9.164 - 75 Q HA 4.599 - 75 Q N 122.118 - 75 Q CA 54.008 - 75 Q C 174.454 - 75 Q CB 32.399 - 75 Q CG 33.580 - 76 V HN 8.537 - 76 V HA 4.603 - 76 V N 124.462 - 76 V CA 62.115 - 76 V C 176.371 - 76 V CB 32.085 - 77 V HN 8.838 - 77 V HA 4.437 - 77 V N 126.976 - 77 V CA 60.110 - 77 V C 175.445 - 77 V CB 34.571 - 78 T HN 8.500 - 78 T HA 4.892 - 78 T N 121.544 - 78 T CA 61.461 - 78 T C 175.324 - 78 T CB 69.422 - 79 S HN 8.862 - 79 S HA 4.604 - 79 S N 122.819 - 79 S CA 57.364 - 79 S C 176.559 - 79 S CB 64.425 - 80 Q HN 8.900 - 80 Q HA 4.090 - 80 Q N 122.511 - 80 Q CA 58.637 - 80 Q C 176.275 - 80 Q CB 28.176 - 80 Q CG 33.670 - 81 D HN 8.052 - 81 D HA 4.533 - 81 D N 116.145 - 81 D CA 53.152 - 81 D C 176.916 - 81 D CB 39.860 - 82 G HN 8.005 - 82 G HA2 3.538 - 82 G HA3 4.200 - 82 G N 108.466 - 82 G CA 45.335 - 82 G C 174.700 - 83 R HN 7.699 - 83 R HA 4.334 - 83 R N 121.173 - 83 R CA 55.886 - 83 R C 176.236 - 83 R CB 30.563 - 83 R CG 27.483 - 84 Q HN 8.575 - 84 Q HA 5.129 - 84 Q N 122.650 - 84 Q CA 55.078 - 84 Q C 176.344 - 84 Q CB 30.866 - 84 Q CG 34.232 - 85 S HN 8.803 - 85 S HA 4.680 - 85 S N 118.379 - 85 S CA 57.206 - 85 S C 172.387 - 85 S CB 65.170 - 86 R HN 8.472 - 86 R HA 5.009 - 86 R N 123.783 - 86 R CA 55.360 - 86 R C 175.795 - 86 R CB 31.298 - 86 R CG 26.377 - 87 V HN 9.037 - 87 V HA 4.568 - 87 V N 125.554 - 87 V CA 60.023 - 87 V C 175.103 - 87 V CB 35.190 - 88 S HN 9.174 - 88 S HA 5.192 - 88 S N 123.642 - 88 S CA 59.195 - 88 S C 173.697 - 88 S CB 64.225 - 89 T HN 8.917 - 89 T HA 5.007 - 89 T N 114.930 - 89 T CA 59.903 - 89 T C 172.756 - 89 T CB 71.337 - 90 I HN 8.547 - 90 I HA 5.185 - 90 I N 118.019 - 90 I CA 59.827 - 90 I C 172.628 - 90 I CB 43.148 - 91 E HN 8.425 - 91 E HA 5.112 - 91 E N 125.563 - 91 E CA 54.837 - 91 E C 175.197 - 91 E CB 32.925 - 91 E CG 36.218 - 92 I HN 9.383 - 92 I HA 4.705 - 92 I N 124.469 - 92 I CA 60.502 - 92 I C 174.106 - 92 I CB 40.675 - 93 A HN 9.021 - 93 A HA 5.468 - 93 A N 131.496 - 93 A CA 50.348 - 93 A C 177.288 - 93 A CB 20.273 - 94 I HN 9.145 - 94 I HA 5.245 - 94 I N 119.310 - 94 I CA 58.695 - 94 I C 173.822 - 94 I CB 40.979 - 95 R HN 8.910 - 95 R HA 5.413 - 95 R N 120.723 - 95 R CA 53.526 - 95 R C 174.924 - 95 R CB 35.083 - 95 R CG 26.862 - 96 K HN 8.596 - 96 K HA 4.748 - 96 K N 124.902 - 96 K CA 55.882 - 96 K C 175.804 - 96 K CB 33.751 - 96 K CG 25.027 - -S2 -3 0.348709919986 S -4 0.389057505766 G -5 0.493283537697 T -6 0.543195379387 P -7 0.584279776346 T -8 0.59761590426 P -10 0.730160813852 N -11 0.806466244125 V -12 0.847313898257 V -13 0.865382091871 L -14 0.870150054644 I -15 0.812707677493 G -16 0.736205345466 K -17 0.711177586214 K -18 0.727334629116 P -19 0.80499723102 V -20 0.844689364644 M -21 0.885471688042 N -22 0.889188410676 Y -23 0.89630289349 V -24 0.891520442841 L -25 0.883390779163 A -26 0.879091794342 A -27 0.881572071239 L -28 0.889784006989 T -29 0.885919178494 L -30 0.879530973178 L -35 0.814972025695 S -36 0.862674928758 E -37 0.8893333859 I -38 0.897558711414 V -39 0.899603286774 I -40 0.902361461961 K -41 0.889897078135 A -42 0.870371763129 R -43 0.826637622927 G -44 0.826999867543 R -45 0.837536146745 A -46 0.882633924362 I -47 0.887953800567 S -48 0.890644201084 K -49 0.892719625731 A -50 0.909233415563 V -51 0.923198238617 D -52 0.926584110695 T -53 0.923342613106 V -54 0.920554722948 E -55 0.916122869924 I -56 0.902066255891 V -57 0.85166235487 R -58 0.789741104522 N -59 0.724074646022 R -60 0.707307797782 F -61 0.720534607539 L -62 0.760745131207 P -63 0.808495924505 D -64 0.841739353799 K -65 0.863597647845 I -66 0.812537769694 E -67 0.771231520895 I -68 0.757869397326 K -69 0.792038930451 E -70 0.839837125513 I -71 0.85708927159 R -72 0.867496979952 V -73 0.848225798818 G -74 0.840400828071 S -75 0.823521121841 Q -76 0.814026347045 V -77 0.809352706034 V -78 0.798972778153 T -79 0.794377555078 S -80 0.766227827287 Q -81 0.719285000388 D -82 0.681512513448 G -83 0.683152822511 R -84 0.729851581352 Q -85 0.790018619347 S -86 0.827697219175 R -87 0.853965255736 V -88 0.874911399578 S -89 0.893490822899 T -90 0.900461666639 I -91 0.894277089791 E -92 0.897592265586 I -93 0.906830862131 A -94 0.915042830922 I -95 0.905808282259 R -96 0.8958804337 K - -pH -5.00 diff --git a/train_model/shifts/5237.tab b/train_model/shifts/5237.tab deleted file mode 100644 index ff3e43e..0000000 --- a/train_model/shifts/5237.tab +++ /dev/null @@ -1,374 +0,0 @@ -REMARK 21 N N 118.530 63.953 8.264 -REMARK 21 N HN 8.211 63.953 8.264 -REMARK 21 N CA 52.446 63.953 8.264 -REMARK 21 N HA 4.679 63.953 8.264 -REMARK 21 N CB 37.377 63.953 8.264 -REMARK 22 A N 123.895 29.520 8.264 -REMARK 22 A HN 7.620 29.520 8.264 -REMARK 22 A CA 52.966 29.520 8.264 -REMARK 22 A HA 4.026 29.520 8.264 -REMARK 22 A CB 19.676 29.520 8.264 -REMARK 23 T N 118.972 15.717 8.264 -REMARK 23 T HN 8.354 15.717 8.264 -REMARK 23 T CA 66.366 15.717 8.264 -REMARK 23 T HA 3.632 15.717 8.264 -REMARK 23 T CB 69.297 15.717 8.264 -REMARK 78 N N 126.959 30.573 8.264 -REMARK 78 N HN 7.941 30.573 8.264 -REMARK 78 N CA 55.406 30.573 8.264 -REMARK 78 N HA 4.454 30.573 8.264 -REMARK 78 N CB 40.736 30.573 8.264 - -DATA SEQUENCE MERSSNEVSN PVAGNFVFPS NATFGMGDRV RKKSGAAWQG QIVGWYCTNL -DATA SEQUENCE TPEGYAVESE AHPGSVQIYP VAALERIN - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 19 P CA 63.339 - 19 P HA 4.222 - 19 P CB 32.730 - 19 P CG 26.910 - 20 S N 116.980 - 20 S HN 8.431 - 20 S CA 60.384 - 20 S HA 4.202 - 20 S CB 63.052 - 24 F N 116.056 - 24 F HN 7.525 - 24 F CA 54.752 - 24 F HA 5.072 - 24 F CB 42.669 - 25 G N 106.523 - 25 G HN 8.767 - 25 G CA 43.470 - 25 G HA3 4.470 - 25 G HA2 3.575 - 26 M N 117.697 - 26 M HN 8.097 - 26 M CA 56.368 - 26 M HA 4.178 - 26 M CB 32.115 - 26 M CG 32.042 - 27 G N 113.634 - 27 G HN 9.130 - 27 G CA 45.138 - 27 G HA3 4.506 - 27 G HA2 3.731 - 28 D N 121.954 - 28 D HN 7.917 - 28 D CA 55.801 - 28 D HA 4.499 - 28 D CB 40.771 - 29 R N 122.573 - 29 R HN 8.525 - 29 R CA 55.964 - 29 R HA 4.883 - 29 R CB 31.070 - 29 R CG 27.766 - 30 V N 116.418 - 30 V HN 8.870 - 30 V CA 58.707 - 30 V HA 5.231 - 30 V CB 37.397 - 31 R N 114.055 - 31 R HN 8.906 - 31 R CA 53.312 - 31 R HA 5.420 - 31 R CB 34.972 - 31 R CG 26.059 - 32 K N 120.467 - 32 K HN 8.158 - 32 K CA 56.353 - 32 K HA 4.608 - 32 K CB 34.139 - 32 K CG 26.601 - 33 K N 122.939 - 33 K HN 8.155 - 33 K CA 59.159 - 33 K HA 3.932 - 33 K CB 34.564 - 33 K CG 25.603 - 34 S N 111.126 - 34 S HN 8.060 - 34 S CA 57.747 - 34 S HA 4.602 - 34 S CB 65.214 - 35 G N 106.247 - 35 G HN 8.401 - 35 G CA 44.989 - 35 G HA3 3.766 - 35 G HA2 3.584 - 36 A N 128.729 - 36 A HN 8.815 - 36 A CA 54.169 - 36 A HA 4.307 - 36 A CB 18.993 - 37 A N 116.681 - 37 A HN 7.882 - 37 A CA 52.480 - 37 A HA 4.128 - 37 A CB 20.905 - 38 W N 117.543 - 38 W HN 8.171 - 38 W CA 59.751 - 38 W HA 3.220 - 38 W CB 32.468 - 39 Q N 122.339 - 39 Q HN 5.407 - 39 Q CA 55.260 - 39 Q HA 5.081 - 39 Q CB 33.183 - 40 G N 111.318 - 40 G HN 8.556 - 40 G CA 46.145 - 40 G HA3 5.177 - 40 G HA2 3.765 - 41 Q N 118.635 - 41 Q HN 8.108 - 41 Q CA 54.207 - 41 Q HA 5.414 - 41 Q CB 32.647 - 41 Q CG 34.782 - 42 I N 123.019 - 42 I HN 8.946 - 42 I CA 60.646 - 42 I CB 36.082 - 43 V N 121.107 - 43 V HN 9.135 - 43 V CA 61.593 - 43 V HA 4.951 - 43 V CB 32.423 - 44 G N 107.738 - 44 G HN 7.793 - 44 G CA 46.352 - 44 G HA2 3.654 - 45 W N 119.497 - 45 W HN 7.970 - 45 W CA 55.477 - 45 W HA 5.279 - 45 W CB 32.706 - 46 Y N 117.034 - 46 Y HN 7.719 - 46 Y CA 57.156 - 46 Y HA 4.836 - 46 Y CB 40.337 - 47 C N 116.966 - 47 C HN 8.133 - 47 C CA 56.925 - 47 C HA 4.308 - 47 C CB 29.854 - 48 T N 118.428 - 48 T HN 8.600 - 48 T CA 58.678 - 48 T HA 4.685 - 48 T CB 73.104 - 49 N N 119.462 - 49 N HN 9.332 - 49 N CA 56.181 - 49 N HA 4.345 - 49 N CB 38.211 - 50 L N 119.098 - 50 L HN 8.214 - 50 L CA 57.189 - 50 L HA 4.227 - 50 L CB 42.660 - 50 L CG 26.174 - 51 T N 116.560 - 51 T HN 8.098 - 51 T CA 59.215 - 51 T HA 4.492 - 51 T CB 70.648 - 52 P CA 64.310 - 52 P HA 4.711 - 52 P CB 32.099 - 52 P CG 27.196 - 53 E N 115.794 - 53 E HN 7.564 - 53 E CA 55.552 - 53 E HA 4.237 - 53 E CB 31.619 - 53 E CG 35.423 - 54 G N 117.922 - 54 G HN 7.670 - 54 G CA 44.172 - 54 G HA3 2.113 - 54 G HA2 2.137 - 55 Y N 115.080 - 55 Y HN 8.920 - 55 Y CA 57.891 - 55 Y HA 5.227 - 55 Y CB 43.766 - 56 A N 122.196 - 56 A HN 7.711 - 56 A CA 49.736 - 56 A HA 4.704 - 56 A CB 19.035 - 57 V N 123.800 - 57 V HN 9.162 - 57 V CA 60.833 - 57 V HA 4.941 - 57 V CB 34.829 - 58 E N 134.223 - 58 E HN 9.365 - 58 E CA 54.738 - 58 E HA 5.190 - 58 E CB 32.102 - 58 E CG 35.427 - 59 S N 122.028 - 59 S HN 8.604 - 59 S CA 58.678 - 59 S CB 62.143 - 60 E N 123.660 - 60 E HN 8.553 - 60 E CA 56.597 - 60 E HA 4.368 - 60 E CB 29.369 - 60 E CG 34.193 - 61 A N 123.791 - 61 A HN 8.069 - 61 A CA 52.003 - 61 A HA 4.469 - 61 A CB 20.072 - 62 H N 117.561 - 62 H HN 7.841 - 62 H CA 50.900 - 62 H HA 5.013 - 62 H CB 29.248 - 63 P CA 64.984 - 63 P HA 4.387 - 63 P CB 32.134 - 63 P CG 27.502 - 64 G N 115.827 - 64 G HN 10.618 - 64 G CA 45.509 - 64 G HA3 3.776 - 64 G HA2 4.352 - 65 S N 120.645 - 65 S HN 8.832 - 65 S CA 60.926 - 65 S HA 4.586 - 65 S CB 63.646 - 66 V N 127.545 - 66 V HN 8.230 - 66 V CA 60.646 - 66 V HA 4.890 - 66 V CB 34.379 - 67 Q N 123.920 - 67 Q HN 7.870 - 67 Q CA 54.129 - 67 Q HA 5.466 - 67 Q CB 32.715 - 67 Q CG 34.611 - 68 I N 113.418 - 68 I HN 7.213 - 68 I CA 57.605 - 68 I HA 5.128 - 68 I CB 38.191 - 69 Y N 117.859 - 69 Y HN 8.885 - 69 Y CA 56.532 - 69 Y HA 4.978 - 69 Y CB 44.093 - 70 P CA 61.908 - 70 P HA 3.712 - 70 P CB 33.795 - 70 P CG 27.955 - 71 V N 121.179 - 71 V HN 8.377 - 71 V CA 66.310 - 71 V HA 4.130 - 71 V CB 32.129 - 72 A N 120.321 - 72 A HN 8.039 - 72 A CA 53.569 - 72 A HA 4.051 - 72 A CB 18.439 - 73 A N 122.925 - 73 A HN 8.027 - 73 A CA 52.763 - 73 A HA 4.331 - 73 A CB 20.576 - 74 L N 119.138 - 74 L HN 7.791 - 74 L CA 53.860 - 74 L HA 5.158 - 74 L CB 47.491 - 74 L CG 26.401 - 75 E N 115.055 - 75 E HN 8.810 - 75 E CA 53.939 - 75 E HA 4.971 - 75 E CB 33.702 - 76 R N 122.277 - 76 R HN 8.871 - 76 R CA 57.044 - 76 R HA 4.472 - 76 R CB 31.083 - 76 R CG 28.367 - 77 I N 121.117 - 77 I HN 7.997 - 77 I CA 61.262 - 77 I HA 4.211 - 77 I CB 39.409 - -S2 -19 0.703339392151 P -20 0.740605767894 S -24 0.901073695587 F -25 0.86389856651 G -26 0.833250380587 M -27 0.81829272067 G -28 0.848941220764 D -29 0.886603598411 R -30 0.92378324987 V -31 0.919954719242 R -32 0.867359589907 K -33 0.82281201247 K -34 0.777670993491 S -35 0.760400755478 G -36 0.782400014231 A -37 0.829856076017 A -38 0.895471975464 W -39 0.909474415809 Q -40 0.908837815703 G -41 0.906006053829 Q -42 0.893225341408 I -43 0.882561625524 V -44 0.86506609786 G -45 0.858586001406 W -46 0.856031862496 Y -47 0.862171121199 C -48 0.869535951414 T -49 0.847721657349 N -50 0.793276535382 L -51 0.736073246859 T -52 0.763897212922 P -53 0.827555763167 E -54 0.921653849431 G -55 0.921445119218 Y -56 0.920491045479 A -57 0.908749832995 V -58 0.876991079615 E -59 0.775871484159 S -60 0.706590825249 E -61 0.686832233998 A -62 0.736874334845 H -63 0.789011034706 P -64 0.829763665748 G -65 0.86297335446 S -66 0.902044474605 V -67 0.922015450589 Q -68 0.923876573404 I -69 0.902920164615 Y -70 0.882425023631 P -71 0.835887688419 V -72 0.818949640584 A -73 0.820235239949 A -74 0.852068287426 L -75 0.827792371954 E -76 0.595681322987 R -77 0.506882413744 I - -pH -7.00 diff --git a/train_model/shifts/5258.tab b/train_model/shifts/5258.tab deleted file mode 100644 index 26a7c1e..0000000 --- a/train_model/shifts/5258.tab +++ /dev/null @@ -1,877 +0,0 @@ -REMARK SHIFT outlier: 58 T CA, SPARTA prediction error -8.5871 ppm - -DATA SEQUENCE SQNYPIVQNL QGQMVHQAIS PRTLNAWVKV VEEKAFSPEV IPMFSALSEG -DATA SEQUENCE ATPQDLNTML NTVGGHQAAM QMLKETINEE AAEWDRLHPV HAGPIAPGQM -DATA SEQUENCE REPRGSDIAG TTSTLQEQIG WMTHNPPIPV GEIYKRWIIL GLNKIVRMYS - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 5 P CA 63.200 - 5 P HA 4.498 - 5 P CB 32.544 - 5 P C 176.701 - 6 I N 121.831 - 6 I HN 8.124 - 6 I CA 61.240 - 6 I CB 38.955 - 6 I C 176.542 - 7 V N 125.433 - 7 V HN 8.172 - 7 V CA 62.178 - 7 V HA 4.164 - 7 V CB 33.126 - 7 V C 176.049 - 15 V N 122.216 - 15 V HN 8.116 - 15 V CA 62.243 - 15 V HA 4.163 - 15 V CB 33.274 - 15 V C 175.746 - 16 H N 123.998 - 16 H HN 8.401 - 16 H CA 56.296 - 16 H CB 31.166 - 16 H C 174.314 - 17 Q N 125.641 - 17 Q HN 8.190 - 17 Q CA 55.113 - 17 Q HA 4.323 - 17 Q CB 30.236 - 17 Q C 174.696 - 18 A N 126.605 - 18 A HN 8.204 - 18 A CA 52.205 - 18 A HA 4.434 - 18 A CB 20.197 - 18 A C 177.688 - 19 I N 121.739 - 19 I HN 7.921 - 19 I CA 61.681 - 19 I HA 4.122 - 19 I CB 39.139 - 19 I C 174.967 - 20 S N 123.411 - 20 S HN 8.374 - 20 S CA 56.571 - 20 S HA 4.695 - 20 S CB 63.674 - 21 P CA 63.049 - 21 P HA 4.494 - 21 P CB 32.365 - 21 P C 179.390 - 22 R N 121.070 - 22 R HN 8.210 - 22 R CA 58.544 - 22 R HA 4.377 - 22 R CB 33.465 - 22 R C 175.317 - 23 T N 122.445 - 23 T HN 7.515 - 23 T CA 60.645 - 23 T HA 4.022 - 23 T CB 65.945 - 23 T C 176.144 - 24 L N 123.167 - 24 L HN 8.178 - 24 L CA 55.756 - 24 L HA 4.196 - 24 L CB 41.792 - 24 L C 174.458 - 25 N N 122.195 - 25 N HN 7.898 - 25 N CA 55.920 - 25 N HA 4.874 - 25 N CB 38.748 - 25 N C 177.688 - 26 A N 123.242 - 26 A HN 7.801 - 26 A CA 54.892 - 26 A HA 4.226 - 26 A CB 18.430 - 26 A C 177.163 - 27 W N 116.438 - 27 W HN 8.376 - 27 W CA 60.155 - 27 W HA 4.299 - 27 W CB 29.981 - 27 W C 176.988 - 28 V N 120.055 - 28 V HN 7.790 - 28 V CA 66.154 - 28 V HA 4.362 - 28 V CB 30.152 - 28 V C 178.388 - 29 K N 118.600 - 29 K HN 7.615 - 29 K CA 59.385 - 29 K HA 4.079 - 29 K CB 32.331 - 29 K C 176.160 - 30 V N 119.363 - 30 V HN 8.229 - 30 V CA 66.347 - 30 V HA 4.180 - 30 V CB 31.980 - 30 V C 177.704 - 31 V N 120.859 - 31 V HN 7.372 - 31 V CA 65.644 - 31 V HA 3.219 - 31 V CB 32.043 - 31 V C 178.865 - 32 E N 117.493 - 32 E HN 7.972 - 32 E CA 58.677 - 32 E HA 4.204 - 32 E CB 32.417 - 32 E C 178.881 - 34 K N 117.031 - 34 K HN 8.566 - 34 K CA 55.406 - 34 K HA 4.525 - 34 K CB 32.724 - 34 K C 176.813 - 35 A N 124.676 - 35 A HN 7.971 - 35 A CA 53.080 - 35 A HA 3.685 - 35 A CB 18.145 - 35 A C 173.885 - 36 F N 115.377 - 36 F HN 7.201 - 36 F CA 57.407 - 36 F HA 4.475 - 36 F CB 38.208 - 36 F C 174.983 - 37 S N 115.476 - 37 S HN 7.188 - 37 S CA 57.049 - 37 S HA 4.869 - 37 S CB 63.505 - 38 P CA 66.367 - 38 P HA 4.309 - 38 P CB 32.225 - 38 P C 178.945 - 39 E N 116.817 - 39 E HN 8.539 - 39 E CA 58.802 - 39 E HA 4.158 - 39 E CB 29.911 - 39 E C 177.576 - 40 V N 117.840 - 40 V HN 8.264 - 40 V CA 64.764 - 40 V HA 4.373 - 40 V CB 32.137 - 40 V C 177.194 - 41 I N 120.345 - 41 I HN 7.529 - 41 I CA 65.402 - 41 I HA 4.044 - 41 I CB 32.388 - 42 P CA 65.373 - 42 P HA 4.380 - 42 P CB 31.354 - 42 P C 180.361 - 43 M N 116.728 - 43 M HN 7.029 - 43 M CA 58.407 - 43 M HA 4.483 - 43 M CB 31.145 - 43 M C 177.608 - 44 F N 121.381 - 44 F HN 8.795 - 44 F CA 62.225 - 44 F HA 3.708 - 44 F C 178.881 - 45 S N 115.355 - 45 S HN 8.424 - 45 S CA 62.600 - 45 S HA 3.474 - 45 S CB 63.015 - 45 S C 175.858 - 46 A N 122.343 - 46 A HN 7.687 - 46 A CA 54.804 - 46 A HA 4.236 - 46 A CB 18.724 - 46 A C 180.584 - 47 L N 117.421 - 47 L HN 7.894 - 47 L CA 56.500 - 47 L HA 4.193 - 47 L CB 41.886 - 47 L C 176.669 - 48 S N 109.840 - 48 S HN 7.169 - 48 S CA 58.346 - 48 S HA 4.043 - 48 S CB 64.100 - 48 S C 174.983 - 49 E N 125.686 - 49 E HN 6.998 - 49 E CA 58.380 - 49 E HA 4.053 - 49 E CB 29.508 - 49 E C 178.133 - 50 G N 116.497 - 50 G HN 9.150 - 50 G CA 45.739 - 50 G C 174.076 - 51 A N 121.205 - 51 A HN 7.412 - 51 A CA 52.782 - 51 A HA 4.472 - 51 A CB 20.203 - 51 A C 178.754 - 52 T N 110.101 - 52 T HN 8.402 - 52 T CA 60.083 - 52 T HA 4.488 - 52 T CB 62.801 - 53 P CA 65.330 - 53 P HA 4.089 - 53 P CB 32.334 - 53 P C 177.879 - 54 Q N 118.749 - 54 Q HN 7.530 - 54 Q CA 57.622 - 54 Q HA 4.285 - 54 Q CB 30.360 - 54 Q C 176.988 - 55 D N 118.966 - 55 D HN 7.823 - 55 D CA 57.708 - 55 D HA 4.698 - 55 D CB 38.911 - 55 D C 179.104 - 56 L N 120.623 - 56 L HN 7.881 - 56 L CA 57.612 - 56 L HA 3.768 - 56 L CB 41.586 - 56 L C 178.992 - 57 N N 117.061 - 57 N HN 8.461 - 57 N CA 55.937 - 57 N HA 4.514 - 57 N CB 38.419 - 57 N C 179.215 - 58 T N 117.755 - 58 T HN 8.372 - 58 T HA 3.979 - 58 T CB 63.810 - 58 T C 178.483 - 59 M N 119.934 - 59 M HN 7.807 - 59 M CA 58.521 - 59 M HA 4.047 - 59 M CB 29.957 - 59 M C 179.693 - 60 L N 121.494 - 60 L HN 8.484 - 60 L CA 58.413 - 60 L HA 4.238 - 60 L CB 41.795 - 60 L C 178.722 - 61 N N 116.741 - 61 N HN 8.462 - 61 N CA 55.294 - 61 N HA 4.678 - 61 N CB 38.537 - 61 N C 177.290 - 62 T N 111.840 - 62 T HN 7.565 - 62 T CA 63.888 - 62 T HA 4.364 - 62 T CB 69.881 - 62 T C 175.174 - 63 V N 121.024 - 63 V HN 7.373 - 63 V CA 63.254 - 63 V HA 4.051 - 63 V CB 32.108 - 63 V C 176.272 - 64 G N 114.511 - 64 G HN 8.341 - 64 G CA 45.408 - 64 G HA2 4.284 - 64 G HA3 3.862 - 64 G C 174.744 - 65 G N 109.455 - 65 G HN 8.304 - 65 G CA 45.548 - 65 G HA2 4.860 - 65 G HA3 3.960 - 65 G C 174.155 - 66 H N 119.760 - 66 H HN 8.380 - 66 H CA 56.001 - 66 H HA 4.636 - 66 H CB 30.121 - 66 H C 175.651 - 67 Q N 120.423 - 67 Q HN 8.426 - 67 Q CA 60.755 - 67 Q HA 3.907 - 67 Q CB 29.035 - 67 Q C 178.849 - 68 A N 122.602 - 68 A HN 8.682 - 68 A CA 55.457 - 68 A HA 4.233 - 68 A CB 17.899 - 68 A C 180.870 - 69 A N 122.843 - 69 A HN 8.066 - 69 A CA 54.940 - 69 A HA 4.019 - 69 A CB 18.918 - 69 A C 179.358 - 70 M N 116.354 - 70 M HN 8.368 - 70 M CA 56.104 - 70 M HA 4.410 - 70 M CB 30.468 - 70 M C 179.804 - 71 Q N 121.542 - 71 Q HN 8.116 - 71 Q CA 58.713 - 71 Q HA 4.222 - 71 Q CB 28.570 - 71 Q C 178.547 - 72 M N 120.359 - 72 M HN 7.611 - 72 M CA 58.791 - 72 M HA 4.315 - 72 M CB 33.223 - 72 M C 179.883 - 73 L N 123.430 - 73 L HN 8.365 - 73 L CA 58.999 - 73 L HA 4.000 - 73 L CB 42.433 - 73 L C 178.579 - 74 K N 119.685 - 74 K HN 8.341 - 74 K CA 60.057 - 74 K HA 4.010 - 74 K CB 31.952 - 74 K C 179.072 - 75 E N 119.484 - 75 E HN 8.237 - 75 E CA 59.621 - 75 E HA 4.139 - 75 E CB 29.806 - 75 E C 179.677 - 76 T N 118.515 - 76 T HN 7.867 - 76 T CA 67.031 - 76 T HA 4.037 - 76 T CB 68.389 - 76 T C 176.144 - 77 I N 123.497 - 77 I HN 8.283 - 77 I CA 66.319 - 77 I HA 4.275 - 77 I CB 38.509 - 77 I C 177.099 - 78 N N 117.500 - 78 N HN 8.248 - 78 N CA 56.131 - 78 N HA 4.367 - 78 N CB 37.812 - 78 N C 178.929 - 79 E N 122.750 - 79 E HN 7.971 - 79 E CA 59.574 - 79 E HA 4.085 - 79 E CB 29.901 - 79 E C 180.090 - 80 E N 121.184 - 80 E HN 8.049 - 80 E CA 58.290 - 80 E HA 3.635 - 80 E CB 29.539 - 80 E C 179.581 - 81 A N 124.985 - 81 A HN 8.312 - 81 A CA 54.939 - 81 A HA 3.780 - 81 A CB 17.898 - 81 A C 179.088 - 82 A N 120.515 - 82 A HN 7.523 - 82 A CA 54.712 - 82 A HA 4.295 - 82 A CB 18.132 - 82 A C 181.538 - 83 E N 122.127 - 83 E HN 7.720 - 83 E CA 58.457 - 83 E HA 4.363 - 83 E CB 30.031 - 83 E C 178.563 - 84 W N 121.729 - 84 W HN 8.422 - 84 W CA 61.979 - 84 W HA 4.181 - 84 W CB 29.414 - 84 W C 179.836 - 85 D N 120.536 - 85 D HN 8.213 - 85 D CA 57.759 - 85 D HA 4.464 - 85 D CB 39.708 - 85 D C 178.802 - 86 R N 121.594 - 86 R HN 7.846 - 86 R CA 59.216 - 86 R HA 3.985 - 86 R CB 31.259 - 86 R C 178.499 - 87 L N 117.418 - 87 L HN 7.570 - 87 L CA 55.190 - 87 L HA 4.042 - 87 L CB 43.059 - 87 L C 176.526 - 88 H N 117.809 - 88 H HN 7.653 - 88 H CA 53.066 - 88 H HA 4.745 - 88 H CB 27.875 - 89 P CA 63.170 - 89 P HA 4.505 - 89 P CB 32.066 - 89 P C 177.322 - 90 V N 121.446 - 90 V HN 8.225 - 90 V CA 62.267 - 90 V HA 4.095 - 90 V CB 33.509 - 90 V C 176.558 - 93 G N 109.888 - 93 G HN 8.057 - 93 G CA 44.478 - 93 G HA2 4.056 - 93 G HA3 4.185 - 94 P CA 62.983 - 94 P HA 4.502 - 94 P CB 32.544 - 94 P C 177.179 - 95 I N 122.794 - 95 I HN 8.354 - 95 I CA 60.153 - 95 I HA 4.246 - 95 I CB 38.932 - 95 I C 176.017 - 96 A N 131.655 - 96 A HN 8.372 - 96 A CA 50.666 - 96 A HA 4.571 - 96 A CB 18.220 - 97 P CA 64.025 - 97 P HA 4.405 - 97 P CB 31.924 - 97 P C 178.404 - 99 Q N 120.338 - 99 Q HN 7.836 - 99 Q CA 54.641 - 99 Q HA 4.553 - 99 Q CB 30.295 - 99 Q C 175.333 - 100 M N 122.044 - 100 M HN 8.507 - 100 M CA 54.991 - 100 M HA 4.581 - 100 M CB 34.903 - 100 M C 176.335 - 101 R N 124.576 - 101 R HN 8.755 - 101 R CA 55.245 - 101 R HA 4.545 - 101 R CB 30.559 - 101 R C 175.094 - 102 E N 124.001 - 102 E HN 8.720 - 102 E CA 54.371 - 102 E HA 4.544 - 102 E CB 30.121 - 103 P CA 62.828 - 103 P HA 4.224 - 103 P CB 29.819 - 103 P C 177.624 - 104 R N 122.825 - 104 R HN 9.747 - 104 R CA 53.105 - 104 R HA 4.950 - 104 R CB 30.727 - 104 R C 176.733 - 105 G N 123.450 - 105 G HN 7.536 - 105 G CA 48.656 - 105 G HA2 3.664 - 105 G HA3 3.266 - 105 G C 176.319 - 106 S N 115.694 - 106 S HN 9.242 - 106 S CA 61.143 - 106 S HA 4.122 - 106 S CB 61.999 - 106 S C 177.004 - 107 D N 123.703 - 107 D HN 7.311 - 107 D CA 57.045 - 107 D HA 4.367 - 107 D CB 41.423 - 107 D C 179.979 - 108 I N 126.454 - 108 I HN 7.394 - 108 I CA 65.767 - 108 I HA 2.919 - 108 I CB 37.567 - 108 I C 172.851 - 109 A N 113.077 - 109 A HN 6.988 - 109 A CA 50.724 - 109 A HA 2.370 - 109 A CB 18.938 - 109 A C 177.449 - 110 G N 102.906 - 110 G HN 6.913 - 110 G CA 45.606 - 110 G HA2 3.559 - 110 G HA3 3.659 - 110 G C 173.948 - 111 T N 113.848 - 111 T HN 8.205 - 111 T CA 64.041 - 111 T HA 4.382 - 111 T CB 68.893 - 111 T C 177.306 - 112 T N 106.864 - 112 T HN 7.098 - 112 T CA 60.989 - 112 T HA 4.673 - 112 T CB 69.215 - 112 T C 173.328 - 113 S N 112.970 - 113 S HN 7.066 - 113 S CA 54.287 - 113 S HA 5.383 - 113 S CB 66.832 - 113 S C 174.123 - 114 T N 112.894 - 114 T HN 8.738 - 114 T CA 59.407 - 114 T HA 4.618 - 114 T CB 71.428 - 114 T C 176.033 - 115 L N 123.524 - 115 L HN 8.812 - 115 L CA 58.144 - 115 L HA 3.804 - 115 L CB 41.545 - 115 L C 178.261 - 116 Q N 116.155 - 116 Q HN 8.191 - 116 Q CA 59.732 - 116 Q HA 3.844 - 116 Q CB 28.436 - 116 Q C 180.043 - 117 E N 121.179 - 117 E HN 7.616 - 117 E CA 58.786 - 117 E HA 3.799 - 117 E CB 27.807 - 117 E C 177.831 - 118 Q N 118.868 - 118 Q HN 8.086 - 118 Q CA 60.109 - 118 Q HA 3.305 - 118 Q CB 27.937 - 118 Q C 178.356 - 119 I N 119.048 - 119 I HN 8.588 - 119 I CA 64.361 - 119 I HA 3.848 - 119 I CB 38.203 - 119 I C 179.883 - 120 G N 112.402 - 120 G HN 8.095 - 120 G CA 47.616 - 120 G C 176.351 - 121 W N 122.619 - 121 W HN 8.192 - 121 W CA 62.520 - 121 W HA 4.613 - 121 W CB 27.760 - 121 W C 179.215 - 122 M N 118.232 - 122 M HN 8.488 - 122 M CA 59.564 - 122 M HA 4.161 - 122 M CB 35.332 - 122 M C 177.767 - 123 T N 105.711 - 123 T HN 7.894 - 123 T CA 61.131 - 123 T HA 4.631 - 123 T CB 70.210 - 123 T C 174.060 - 127 P CA 62.430 - 127 P HA 4.219 - 127 P CB 34.911 - 127 P C 176.128 - 128 I N 122.176 - 128 I HN 8.329 - 128 I CA 61.761 - 128 I HA 4.159 - 128 I CB 38.591 - 129 P CA 62.676 - 129 P HA 4.488 - 129 P CB 29.240 - 129 P C 176.972 - 130 V N 116.734 - 130 V HN 8.877 - 130 V CA 66.008 - 130 V HA 3.500 - 130 V CB 30.920 - 130 V C 176.701 - 131 G N 107.143 - 131 G HN 7.763 - 131 G CA 47.209 - 131 G HA2 4.208 - 131 G HA3 3.659 - 131 G C 174.999 - 132 E N 122.421 - 132 E HN 7.539 - 132 E CA 58.598 - 132 E HA 3.993 - 132 E CB 29.296 - 132 E C 179.756 - 133 I N 122.190 - 133 I HN 8.046 - 133 I CA 65.313 - 133 I HA 3.314 - 133 I CB 38.415 - 133 I C 176.351 - 134 Y N 117.602 - 134 Y HN 7.260 - 134 Y CA 56.397 - 134 Y HA 3.651 - 134 Y CB 37.424 - 134 Y C 178.483 - 135 K N 117.079 - 135 K HN 7.918 - 135 K CA 60.505 - 135 K HA 3.599 - 135 K CB 33.445 - 135 K C 177.863 - 136 R N 118.543 - 136 R HN 7.464 - 136 R CA 60.059 - 136 R HA 4.043 - 136 R CB 29.759 - 136 R C 179.406 - 137 W N 122.706 - 137 W HN 7.880 - 137 W CA 58.632 - 137 W HA 4.657 - 137 W C 178.626 - 138 I N 119.959 - 138 I HN 8.384 - 138 I CA 65.523 - 138 I HA 3.343 - 138 I CB 30.019 - 138 I C 178.420 - 139 I N 121.950 - 139 I HN 8.723 - 139 I CA 64.176 - 139 I HA 3.650 - 139 I CB 33.136 - 139 I C 177.910 - 140 L N 122.698 - 140 L HN 8.180 - 140 L CA 59.007 - 140 L HA 4.169 - 140 L CB 41.867 - 140 L C 180.886 - 141 G N 108.659 - 141 G HN 8.114 - 141 G CA 47.517 - 141 G HA2 3.845 - 141 G HA3 3.982 - 141 G C 175.746 - 142 L N 123.667 - 142 L HN 9.347 - 142 L CA 58.103 - 142 L HA 4.042 - 142 L CB 42.479 - 142 L C 179.056 - 143 N N 118.011 - 143 N HN 8.617 - 143 N CA 56.819 - 143 N HA 4.346 - 143 N CB 39.053 - 143 N C 177.974 - 144 K N 120.060 - 144 K HN 7.515 - 144 K CA 60.064 - 144 K HA 4.086 - 144 K CB 32.718 - 144 K C 179.008 - 145 I N 121.000 - 145 I HN 7.874 - 145 I CA 65.191 - 145 I HA 3.791 - 145 I CB 33.144 - 145 I C 178.372 - 146 V N 118.412 - 146 V HN 8.358 - 146 V CA 65.173 - 146 V HA 4.069 - 146 V CB 32.073 - 146 V C 179.136 - 147 R N 119.085 - 147 R HN 7.489 - 147 R CA 58.111 - 147 R HA 4.192 - 147 R CB 30.264 - 147 R C 178.197 - -S2 -5 0.449429699742 P -6 0.413057015555 I -7 0.376537692396 V -15 0.472766574107 V -16 0.524793244132 H -17 0.565667629449 Q -18 0.574454975881 A -19 0.608281590125 I -20 0.657623574848 S -21 0.73389688531 P -22 0.782661090129 R -23 0.82561674093 T -24 0.823775704523 L -25 0.829474378406 N -26 0.825654387131 A -27 0.843890889848 W -28 0.854145401597 V -29 0.866462607287 K -30 0.879073074126 V -31 0.892029479684 V -32 0.883174391211 E -34 0.833981387403 K -35 0.820875222583 A -36 0.807363898599 F -37 0.814899590905 S -38 0.823922133466 P -39 0.852947488263 E -40 0.872376127231 V -41 0.892301418529 I -42 0.896785116146 P -43 0.905144618967 M -44 0.909854022438 F -45 0.897375143894 S -46 0.857489264672 A -47 0.826309904754 L -48 0.811619059314 S -49 0.809000436543 E -50 0.762790889689 G -51 0.726288332549 A -52 0.705897062839 T -53 0.754323534246 P -54 0.808663966536 Q -55 0.869698641595 D -56 0.886616538515 L -57 0.899937733206 N -58 0.900364206335 T -59 0.888315115723 M -60 0.842042309884 L -61 0.77599690924 N -62 0.690361667395 T -63 0.639964932129 V -64 0.619248845853 G -65 0.681596466158 G -66 0.763205875242 H -67 0.858469468156 Q -68 0.862587957744 A -69 0.843766695041 A -70 0.833183596488 M -71 0.841857599029 Q -72 0.864194475631 M -73 0.87548812521 L -74 0.887928720278 K -75 0.892702298829 E -76 0.897849448907 T -77 0.89622062686 I -78 0.90258601056 N -79 0.902299835441 E -80 0.899695451728 E -81 0.884914440944 A -82 0.88370960917 A -83 0.889262763674 E -84 0.900610985031 W -85 0.885812537964 D -86 0.818721418013 R -87 0.699262742966 L -88 0.569443443513 H -89 0.496973618865 P -90 0.473198458393 V -93 0.55191975746 G -94 0.549517301488 P -95 0.534106441251 I -96 0.525808572056 A -97 0.556551940963 P -99 0.654480279569 Q -100 0.631650910779 M -101 0.637743559145 R -102 0.668160864155 E -103 0.768633459498 P -104 0.853609675583 R -105 0.90654841947 G -106 0.922357665482 S -107 0.937179069155 D -108 0.938172707874 I -109 0.924403707214 A -110 0.882782067485 G -111 0.870048562596 T -112 0.869094650519 T -113 0.890341063658 S -114 0.889384552986 T -115 0.891995363859 L -116 0.901697303533 Q -117 0.910521043775 E -118 0.911282171704 Q -119 0.897610524559 I -120 0.886298006046 G -121 0.873714835835 W -122 0.854841850548 M -123 0.820918679945 T -127 0.715439774651 P -128 0.730217146609 I -129 0.762023282086 P -130 0.825462685071 V -131 0.855153335562 G -132 0.886835170628 E -133 0.899464889947 I -134 0.913788112678 Y -135 0.906809421047 K -136 0.902283337213 R -137 0.894360372164 W -138 0.901569156506 I -139 0.890543371735 I -140 0.876918220098 L -141 0.857723665986 G -142 0.86204741634 L -143 0.874984188611 N -144 0.886836879639 K -145 0.885364723433 I -146 0.872860295642 V -147 0.866440399989 R - -pH -5.00 diff --git a/train_model/shifts/5261.tab b/train_model/shifts/5261.tab deleted file mode 100644 index b15aac3..0000000 --- a/train_model/shifts/5261.tab +++ /dev/null @@ -1,975 +0,0 @@ -REMARK 9 S N 115.638 97.120 60.522 -REMARK 9 S HN 8.257 97.120 60.522 -REMARK 9 S CA 58.255 97.120 60.522 -REMARK 9 S HA 4.538 97.120 60.522 -REMARK 9 S CB 64.016 97.120 60.522 -REMARK 9 S C 174.642 97.120 60.522 -REMARK 10 T N 116.116 96.883 60.522 -REMARK 10 T HN 8.202 96.883 60.522 -REMARK 10 T CA 61.621 96.883 60.522 -REMARK 10 T HA 4.356 96.883 60.522 -REMARK 10 T CB 69.798 96.883 60.522 -REMARK 10 T C 174.426 96.883 60.522 - -DATA SEQUENCE MHHHHHHGST KTNSEILEQL KQASDGLLFM SESEYPFEVF LWEGSAPPVT -DATA SEQUENCE HEIVLQQTGH GQDAPFKVVD IDSFFSRATT PQDWYEDEEN AVVAKFQKLL -DATA SEQUENCE EVIKSNLKNP QVYRLGEVEL DVYVIGETPA GNLAGISTKV VET - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 8 G CA 45.229 - 8 G HA3 3.977 - 8 G HA2 3.977 - 8 G C 173.927 - 11 K N 124.676 - 11 K HN 8.226 - 11 K CA 56.793 - 11 K HA 4.424 - 11 K CB 34.104 - 11 K CG 25.477 - 11 K C 177.060 - 12 T N 114.888 - 12 T HN 8.742 - 12 T CA 60.880 - 12 T HA 4.663 - 12 T CB 70.847 - 12 T C 175.343 - 13 N N 119.860 - 13 N HN 9.221 - 13 N CA 55.895 - 13 N HA 4.354 - 13 N CB 37.547 - 13 N C 177.438 - 14 S N 114.080 - 14 S HN 8.447 - 14 S CA 62.224 - 14 S HA 4.060 - 14 S CB 62.377 - 14 S C 176.770 - 15 E N 123.186 - 15 E HN 7.656 - 15 E CA 59.291 - 15 E HA 4.052 - 15 E CB 30.138 - 15 E CG 37.452 - 15 E C 179.243 - 16 I N 121.161 - 16 I HN 7.873 - 16 I CA 64.729 - 16 I HA 3.486 - 16 I CB 37.231 - 16 I C 177.542 - 17 L N 120.287 - 17 L HN 8.264 - 17 L CA 58.635 - 17 L HA 3.757 - 17 L CB 41.381 - 17 L CG 27.352 - 17 L C 179.197 - 18 E N 118.568 - 18 E HN 7.829 - 18 E CA 59.489 - 18 E HA 4.152 - 18 E CB 29.333 - 18 E CG 35.934 - 18 E C 178.996 - 19 Q N 118.826 - 19 Q HN 7.828 - 19 Q CA 59.144 - 19 Q HA 3.979 - 19 Q CB 28.378 - 19 Q CG 34.499 - 19 Q C 179.589 - 20 L N 119.745 - 20 L HN 8.377 - 20 L CA 57.887 - 20 L HA 3.723 - 20 L CB 42.220 - 20 L CG 22.719 - 20 L C 179.425 - 21 K N 122.962 - 21 K HN 8.573 - 21 K CA 59.869 - 21 K HA 3.750 - 21 K CB 32.464 - 21 K CG 25.265 - 21 K C 178.080 - 22 Q N 117.953 - 22 Q HN 8.266 - 22 Q CA 58.937 - 22 Q HA 4.064 - 22 Q CB 28.337 - 22 Q CG 33.995 - 22 Q C 178.638 - 23 A N 117.189 - 23 A HN 7.795 - 23 A CA 53.410 - 23 A HA 4.186 - 23 A CB 19.330 - 23 A C 177.340 - 24 S N 109.134 - 24 S HN 7.526 - 24 S CA 58.721 - 24 S HA 4.282 - 24 S CB 65.144 - 24 S C 174.666 - 25 D N 126.482 - 25 D HN 7.554 - 25 D CA 56.590 - 25 D HA 4.547 - 25 D CB 41.478 - 25 D C 177.337 - 26 G N 114.655 - 26 G HN 8.848 - 26 G CA 45.882 - 26 G HA3 4.149 - 26 G HA2 3.747 - 26 G C 173.769 - 27 L N 120.296 - 27 L HN 7.546 - 27 L CA 54.535 - 27 L HA 4.529 - 27 L CB 43.096 - 27 L CG 26.812 - 27 L C 176.508 - 28 L N 122.635 - 28 L HN 8.699 - 28 L CA 53.156 - 28 L HA 4.747 - 28 L CB 44.119 - 28 L CG 26.858 - 28 L C 175.466 - 29 F N 125.390 - 29 F HN 9.474 - 29 F CA 59.164 - 29 F HA 4.580 - 29 F CB 40.308 - 29 F C 176.223 - 30 M N 130.891 - 30 M HN 8.388 - 30 M CA 55.314 - 30 M HA 4.706 - 30 M CB 32.618 - 30 M CG 31.986 - 30 M C 174.266 - 31 S N 124.117 - 31 S HN 8.827 - 31 S CA 57.715 - 31 S HA 4.427 - 31 S CB 62.932 - 31 S C 175.031 - 32 E N 124.565 - 32 E HN 8.445 - 32 E CA 58.724 - 32 E HA 4.460 - 32 E CB 29.103 - 32 E CG 36.980 - 32 E C 176.820 - 33 S N 113.128 - 33 S HN 7.834 - 33 S CA 56.151 - 33 S HA 4.577 - 33 S CB 65.562 - 33 S C 172.423 - 34 E N 119.785 - 34 E HN 8.104 - 34 E CA 55.278 - 34 E HA 5.169 - 34 E CB 32.575 - 34 E CG 36.277 - 34 E C 177.851 - 35 Y N 121.442 - 35 Y HN 8.005 - 35 Y CA 56.228 - 35 Y HA 4.968 - 35 Y CB 42.721 - 36 P CA 61.961 - 36 P HA 5.244 - 36 P CB 33.554 - 36 P CG 26.469 - 36 P C 177.045 - 37 F N 119.118 - 37 F HN 9.386 - 37 F CA 57.251 - 37 F HA 5.871 - 37 F CB 42.162 - 37 F C 176.844 - 38 E N 121.940 - 38 E HN 9.209 - 38 E CA 54.785 - 38 E HA 4.896 - 38 E CB 32.581 - 38 E CG 36.519 - 38 E C 175.479 - 39 V N 120.346 - 39 V HN 8.672 - 39 V CA 61.114 - 39 V HA 4.920 - 39 V CB 33.243 - 39 V C 174.299 - 40 F N 122.312 - 40 F HN 8.192 - 40 F CA 56.368 - 40 F HA 5.082 - 40 F CB 42.839 - 40 F C 170.957 - 41 L N 120.030 - 41 L HN 8.151 - 41 L CA 54.798 - 41 L HA 4.431 - 41 L CB 46.076 - 41 L CG 28.143 - 41 L C 175.304 - 42 W N 129.103 - 42 W HN 8.897 - 42 W CA 52.910 - 42 W HA 5.504 - 42 W CB 27.786 - 42 W C 176.609 - 43 E N 127.548 - 43 E HN 9.098 - 43 E CA 58.656 - 43 E HA 4.068 - 43 E CB 29.868 - 43 E CG 36.971 - 43 E C 177.151 - 44 G N 110.084 - 44 G HN 8.915 - 44 G CA 45.565 - 44 G HA3 4.001 - 44 G HA2 4.001 - 44 G C 173.914 - 45 S N 114.976 - 45 S HN 7.483 - 45 S CA 58.019 - 45 S HA 4.671 - 45 S CB 65.902 - 45 S C 171.945 - 46 A N 125.265 - 46 A HN 8.304 - 46 A CA 50.161 - 46 A HA 5.128 - 46 A CB 20.727 - 48 P CA 61.499 - 48 P HA 4.555 - 48 P CB 34.797 - 48 P CG 24.632 - 48 P C 175.595 - 49 V N 121.374 - 49 V HN 8.925 - 49 V CA 64.812 - 49 V HA 3.668 - 49 V CB 31.362 - 49 V C 174.709 - 50 T N 116.833 - 50 T HN 6.674 - 50 T CA 58.720 - 50 T HA 4.779 - 50 T CB 72.412 - 52 E CA 58.503 - 52 E HA 3.794 - 52 E CB 30.450 - 52 E CG 30.450 - 52 E C 176.116 - 53 I N 117.233 - 53 I HN 8.356 - 53 I CA 60.500 - 53 I HA 3.659 - 53 I CB 38.313 - 53 I C 177.005 - 54 V N 119.930 - 54 V HN 7.390 - 54 V CA 66.761 - 54 V HA 3.043 - 54 V CB 31.255 - 54 V C 179.122 - 55 L N 120.483 - 55 L HN 8.190 - 55 L CA 58.743 - 55 L HA 3.610 - 55 L CB 40.125 - 55 L CG 26.454 - 55 L C 178.706 - 56 Q N 118.082 - 56 Q HN 7.653 - 56 Q CA 58.724 - 56 Q HA 3.854 - 56 Q CB 28.636 - 56 Q CG 33.603 - 56 Q C 179.010 - 57 Q N 115.317 - 57 Q HN 7.813 - 57 Q CA 56.566 - 57 Q HA 5.610 - 57 Q CB 26.927 - 57 Q CG 32.819 - 57 Q C 177.223 - 58 T N 105.965 - 58 T HN 7.285 - 58 T CA 62.061 - 58 T HA 4.216 - 58 T CB 70.797 - 58 T C 175.935 - 59 G N 110.412 - 59 G HN 7.619 - 59 G CA 46.189 - 59 G HA3 3.916 - 59 G HA2 3.751 - 59 G C 174.637 - 60 H N 118.121 - 60 H HN 7.589 - 60 H CA 57.019 - 60 H HA 4.490 - 60 H CB 32.013 - 60 H C 174.361 - 61 G N 107.326 - 61 G HN 8.566 - 61 G CA 44.677 - 61 G HA3 4.144 - 61 G HA2 3.911 - 61 G C 174.619 - 62 Q N 118.466 - 62 Q HN 8.482 - 62 Q CA 57.975 - 62 Q HA 3.964 - 62 Q CB 28.636 - 62 Q CG 33.670 - 62 Q C 175.760 - 63 D N 116.335 - 63 D HN 8.566 - 63 D CA 53.487 - 63 D HA 4.609 - 63 D CB 40.370 - 63 D C 175.835 - 64 A N 125.392 - 64 A HN 7.339 - 64 A CA 50.789 - 64 A HA 4.608 - 64 A CB 18.240 - 65 P CA 63.390 - 65 P HA 4.462 - 65 P CB 31.883 - 65 P CG 27.986 - 65 P C 175.367 - 66 F N 120.549 - 66 F HN 8.062 - 66 F CA 56.138 - 66 F HA 5.616 - 66 F CB 43.058 - 66 F C 173.569 - 67 K N 123.741 - 67 K HN 8.362 - 67 K CA 55.007 - 67 K HA 4.392 - 67 K CB 37.230 - 67 K CG 24.931 - 67 K C 173.422 - 68 V N 125.015 - 68 V HN 8.241 - 68 V CA 60.808 - 68 V HA 4.737 - 68 V CB 32.864 - 68 V C 176.021 - 69 V N 124.874 - 69 V HN 9.219 - 69 V CA 59.482 - 69 V HA 4.597 - 69 V CB 35.730 - 69 V C 173.613 - 70 D N 122.140 - 70 D HN 8.188 - 70 D CA 53.717 - 70 D HA 4.890 - 70 D CB 42.839 - 70 D C 177.034 - 71 I N 121.550 - 71 I HN 9.085 - 71 I CA 64.693 - 71 I HA 4.081 - 71 I CB 38.983 - 71 I C 175.691 - 72 D N 122.508 - 72 D HN 7.875 - 72 D CA 58.199 - 72 D HA 4.465 - 72 D CB 40.379 - 72 D C 179.455 - 73 S N 116.961 - 73 S HN 8.480 - 73 S CA 61.689 - 73 S HA 4.246 - 73 S CB 62.297 - 73 S C 177.896 - 74 F N 123.280 - 74 F HN 8.190 - 74 F CA 61.689 - 74 F HA 4.246 - 74 F CB 40.036 - 74 F C 176.897 - 75 F N 113.067 - 75 F HN 7.758 - 75 F CA 60.192 - 75 F HA 4.359 - 75 F CB 40.044 - 75 F C 176.381 - 76 S N 116.930 - 76 S HN 7.482 - 76 S CA 62.535 - 76 S HA 4.101 - 76 S CB 68.178 - 76 S C 176.449 - 77 R N 122.238 - 77 R HN 8.290 - 77 R CA 59.100 - 77 R HA 4.108 - 77 R CB 29.333 - 77 R CG 26.916 - 77 R C 174.923 - 78 A N 121.620 - 78 A HN 7.999 - 78 A CA 53.173 - 78 A HA 4.005 - 78 A CB 18.284 - 78 A C 177.646 - 79 T N 131.734 - 79 T HN 7.659 - 79 T CA 61.413 - 79 T HA 4.683 - 79 T CB 69.534 - 79 T C 174.014 - 80 T N 120.041 - 80 T HN 7.252 - 80 T CA 59.956 - 80 T CB 70.683 - 81 P CA 62.467 - 81 P HA 4.352 - 81 P CB 32.274 - 81 P CG 26.901 - 81 P C 174.966 - 82 Q N 114.875 - 82 Q HN 5.181 - 82 Q CA 52.798 - 82 Q HA 4.191 - 82 Q CB 29.007 - 82 Q CG 32.633 - 82 Q C 177.436 - 83 D N 121.597 - 83 D HN 8.816 - 83 D CA 56.817 - 83 D HA 4.168 - 83 D CB 40.497 - 83 D C 175.932 - 84 W N 113.087 - 84 W HN 6.704 - 84 W CA 55.660 - 84 W HA 4.746 - 84 W CB 28.427 - 84 W C 176.408 - 85 Y N 122.550 - 85 Y HN 6.968 - 85 Y CA 55.989 - 85 Y HA 4.329 - 85 Y CB 37.309 - 85 Y C 176.512 - 86 E N 122.366 - 86 E HN 8.690 - 86 E CA 54.953 - 86 E HA 4.660 - 86 E CB 30.660 - 86 E CG 36.812 - 86 E C 176.788 - 87 D N 121.185 - 87 D HN 8.541 - 87 D CA 58.563 - 87 D HA 4.376 - 87 D CB 40.485 - 87 D C 179.012 - 88 E N 119.529 - 88 E HN 9.049 - 88 E CA 59.957 - 88 E HA 4.078 - 88 E CB 29.158 - 88 E CG 36.519 - 88 E C 179.012 - 89 E N 119.190 - 89 E HN 7.803 - 89 E CA 59.813 - 89 E HA 3.889 - 89 E CB 28.232 - 89 E CG 37.214 - 89 E C 179.956 - 90 N N 118.867 - 90 N HN 8.437 - 90 N CA 55.906 - 90 N HA 4.695 - 90 N CB 38.005 - 90 N C 178.225 - 91 A N 125.418 - 91 A HN 8.267 - 91 A CA 55.040 - 91 A HA 4.280 - 91 A CB 17.849 - 91 A C 180.393 - 92 V N 120.982 - 92 V HN 7.420 - 92 V CA 67.272 - 92 V HA 3.682 - 92 V CB 31.895 - 92 V C 178.224 - 93 V N 121.406 - 93 V HN 7.708 - 93 V CA 66.432 - 93 V HA 4.158 - 93 V CB 31.639 - 93 V C 178.533 - 94 A N 120.460 - 94 A HN 7.813 - 94 A CA 55.083 - 94 A HA 4.212 - 94 A CB 17.849 - 94 A C 181.072 - 95 K N 120.009 - 95 K HN 7.903 - 95 K CA 60.137 - 95 K HA 4.052 - 95 K CB 32.969 - 95 K CG 26.158 - 95 K C 180.535 - 96 F N 121.959 - 96 F HN 8.724 - 96 F CA 63.931 - 96 F HA 4.103 - 96 F CB 39.382 - 96 F C 178.184 - 97 Q N 119.837 - 97 Q HN 8.814 - 97 Q CA 59.556 - 97 Q HA 3.955 - 97 Q CB 27.551 - 97 Q CG 34.124 - 97 Q C 179.209 - 98 K N 120.882 - 98 K HN 7.994 - 98 K CA 58.565 - 98 K HA 4.055 - 98 K CB 31.350 - 98 K CG 24.706 - 98 K C 177.649 - 99 L N 121.218 - 99 L HN 7.886 - 99 L CA 58.239 - 99 L HA 3.750 - 99 L CB 40.440 - 99 L CG 26.949 - 99 L C 177.286 - 100 L N 119.385 - 100 L HN 7.891 - 100 L CA 58.154 - 100 L HA 3.550 - 100 L CB 41.443 - 100 L CG 27.400 - 100 L C 177.913 - 101 E N 118.902 - 101 E HN 7.650 - 101 E CA 59.556 - 101 E HA 3.955 - 101 E CB 29.423 - 101 E CG 36.203 - 101 E C 179.641 - 102 V N 122.712 - 102 V HN 8.508 - 102 V CA 66.764 - 102 V HA 3.514 - 102 V CB 31.511 - 102 V C 179.216 - 103 I N 121.588 - 103 I HN 8.313 - 103 I CA 66.973 - 103 I HA 3.935 - 103 I CB 37.927 - 103 I C 176.662 - 104 K N 116.065 - 104 K HN 8.244 - 104 K CA 59.795 - 104 K HA 3.971 - 104 K CB 32.881 - 104 K CG 27.283 - 104 K C 178.682 - 105 S N 111.502 - 105 S HN 8.240 - 105 S CA 60.192 - 105 S HA 4.359 - 105 S CB 63.790 - 105 S C 175.052 - 106 N N 116.611 - 106 N HN 7.301 - 106 N CA 55.250 - 106 N HA 4.834 - 106 N CB 42.368 - 106 N C 173.428 - 107 L N 117.572 - 107 L HN 8.009 - 107 L CA 52.334 - 107 L HA 4.832 - 107 L CB 43.815 - 107 L CG 26.656 - 107 L C 174.965 - 108 K N 123.219 - 108 K HN 9.187 - 108 K CA 55.586 - 108 K HA 4.348 - 108 K CB 33.954 - 108 K CG 25.280 - 108 K C 176.585 - 109 N N 119.150 - 109 N HN 9.229 - 109 N CA 53.750 - 109 N HA 4.505 - 109 N CB 38.450 - 110 P CA 62.758 - 110 P HA 5.229 - 110 P CB 31.496 - 110 P CG 28.070 - 110 P C 177.400 - 111 Q N 121.189 - 111 Q HN 8.782 - 111 Q CA 54.905 - 111 Q HA 4.660 - 111 Q CB 33.994 - 111 Q CG 33.996 - 111 Q C 172.881 - 112 V N 119.581 - 112 V HN 7.915 - 112 V CA 61.577 - 112 V HA 4.854 - 112 V CB 31.707 - 112 V C 173.671 - 113 Y N 127.182 - 113 Y HN 9.397 - 113 Y CA 57.306 - 113 Y HA 4.808 - 113 Y CB 40.590 - 113 Y C 174.742 - 114 R N 121.586 - 114 R HN 8.986 - 114 R CA 54.296 - 114 R HA 4.876 - 114 R CB 32.625 - 114 R CG 26.688 - 114 R C 175.247 - 115 L N 127.695 - 115 L HN 9.318 - 115 L CA 54.294 - 115 L HA 5.258 - 115 L CB 44.198 - 115 L CG 28.397 - 115 L C 175.977 - 116 G N 108.219 - 116 G HN 8.615 - 116 G CA 43.695 - 116 G HA3 3.788 - 116 G HA2 4.904 - 116 G C 172.299 - 117 E N 118.359 - 117 E HN 8.036 - 117 E CA 56.594 - 117 E HA 4.359 - 117 E CB 32.935 - 117 E CG 36.319 - 117 E C 175.529 - 118 V N 121.447 - 118 V HN 8.818 - 118 V CA 68.538 - 118 V HA 3.622 - 118 V CB 30.726 - 118 V C 174.665 - 119 E N 121.976 - 119 E HN 8.291 - 119 E CA 55.601 - 119 E HA 4.691 - 119 E CB 29.832 - 119 E CG 36.712 - 119 E C 175.097 - 120 L N 125.326 - 120 L HN 9.149 - 120 L CA 54.498 - 120 L HA 4.892 - 120 L CB 43.722 - 120 L CG 27.367 - 120 L C 176.730 - 121 D N 122.121 - 121 D HN 8.488 - 121 D CA 54.271 - 121 D HA 4.900 - 121 D CB 44.040 - 121 D C 175.471 - 122 V N 122.350 - 122 V HN 8.194 - 122 V CA 60.735 - 122 V HA 4.831 - 122 V CB 33.737 - 122 V C 173.460 - 123 Y N 124.772 - 123 Y HN 8.988 - 123 Y CA 57.169 - 123 Y HA 4.673 - 123 Y CB 41.305 - 123 Y C 174.324 - 124 V N 127.411 - 124 V HN 9.584 - 124 V CA 61.652 - 124 V HA 4.685 - 124 V CB 31.096 - 124 V C 174.460 - 125 I N 123.888 - 125 I HN 8.849 - 125 I CA 60.053 - 125 I HA 4.838 - 125 I CB 42.321 - 125 I C 175.874 - 126 G N 112.931 - 126 G HN 9.004 - 126 G CA 44.713 - 126 G HA3 4.685 - 126 G HA2 3.389 - 126 G C 169.622 - 127 E N 119.133 - 127 E HN 8.592 - 127 E CA 54.217 - 127 E HA 5.279 - 127 E CB 31.964 - 127 E CG 35.491 - 127 E C 177.851 - 128 T N 118.162 - 128 T HN 9.571 - 128 T CA 59.759 - 128 T HA 4.795 - 128 T CB 68.142 - 129 P CA 66.142 - 129 P HA 4.288 - 129 P CB 31.775 - 129 P CG 28.330 - 129 P C 177.451 - 130 A N 117.561 - 130 A HN 8.307 - 130 A CA 52.857 - 130 A HA 4.252 - 130 A CB 18.823 - 130 A C 177.602 - 131 G N 106.524 - 131 G HN 8.387 - 131 G CA 45.018 - 131 G HA3 3.915 - 131 G HA2 4.314 - 131 G C 173.878 - 132 N N 114.800 - 132 N HN 7.275 - 132 N CA 51.695 - 132 N HA 5.650 - 132 N CB 43.137 - 132 N C 172.827 - 133 L N 118.719 - 133 L HN 7.769 - 133 L CA 53.688 - 133 L HA 5.283 - 133 L CB 43.170 - 133 L CG 27.036 - 133 L C 174.383 - 134 A N 123.642 - 134 A HN 8.596 - 134 A CA 50.245 - 134 A HA 4.132 - 134 A CB 23.507 - 134 A C 173.452 - 135 G HN 6.783 - 135 G CA 45.491 - 135 G HA3 4.903 - 135 G HA2 2.909 - 135 G C 171.922 - 136 I N 110.585 - 136 I HN 7.831 - 136 I CA 57.993 - 136 I HA 5.687 - 136 I CB 42.566 - 136 I C 173.888 - 137 S N 119.149 - 137 S HN 10.000 - 137 S CA 55.703 - 137 S HA 5.727 - 137 S CB 68.065 - 137 S C 173.299 - 138 T N 115.198 - 138 T HN 8.803 - 138 T CA 60.065 - 138 T HA 4.662 - 138 T CB 68.562 - 138 T C 172.664 - 139 K N 123.506 - 139 K HN 8.538 - 139 K CA 54.617 - 139 K HA 5.176 - 139 K CB 35.423 - 139 K CG 25.138 - 139 K C 174.206 - 140 V N 118.413 - 140 V HN 8.329 - 140 V CA 60.426 - 140 V HA 4.244 - 140 V CB 37.274 - 140 V C 173.465 - 141 V N 126.046 - 141 V HN 8.759 - 141 V CA 61.649 - 141 V HA 5.003 - 141 V CB 34.109 - 141 V C 175.092 - 142 E N 127.856 - 142 E HN 8.828 - 142 E CA 55.430 - 142 E HA 4.628 - 142 E CB 32.538 - 142 E CG 36.340 - 142 E C 174.417 - 143 T N 121.734 - 143 T HN 8.203 - 143 T CA 63.640 - 143 T HA 4.706 - 143 T CB 70.587 - -S2 -8 0.178563467018 G -11 0.418061468324 K -12 0.659709078435 T -13 0.828138983822 N -14 0.878353483304 S -15 0.892713376949 E -16 0.895183030135 I -17 0.899221389285 L -18 0.899156401518 E -19 0.898112503077 Q -20 0.892258299702 L -21 0.878335319705 K -22 0.848528205821 Q -23 0.827023033825 A -24 0.81185971577 S -25 0.815160446756 D -26 0.802018296565 G -27 0.791459430686 L -28 0.788891437502 L -29 0.779754664526 F -30 0.777740809709 M -31 0.772366686266 S -32 0.802443039751 E -33 0.827723028125 S -34 0.85001870348 E -35 0.857853191325 Y -36 0.86953293255 P -37 0.879561715051 F -38 0.884618463814 E -39 0.884937352507 V -40 0.890539711014 F -41 0.887910367855 L -42 0.876398460073 W -43 0.823964330127 E -44 0.782384845556 G -45 0.773812921337 S -46 0.799220130708 A -48 0.848845983866 P -49 0.867037571504 V -50 0.879433123479 T -52 0.878535561007 E -53 0.887460974077 I -54 0.910501600802 V -55 0.914137379947 L -56 0.902371782038 Q -57 0.858938309107 Q -58 0.801959423244 T -59 0.740802171431 G -60 0.71709795935 H -61 0.705786209611 G -62 0.724721947926 Q -63 0.717705090588 D -64 0.752176682162 A -65 0.782340131241 P -66 0.842684859561 F -67 0.86206467225 K -68 0.868408342146 V -69 0.860593794652 V -70 0.860282105759 D -71 0.870459215634 I -72 0.888969349551 D -73 0.887166639193 S -74 0.879969538258 F -75 0.865205219894 F -76 0.854168542189 S -77 0.836765110315 R -78 0.820461023488 A -79 0.823161809235 T -80 0.837540673997 T -81 0.865755387684 P -82 0.883267181759 Q -83 0.881968962267 D -84 0.859034660179 W -85 0.853565112252 Y -86 0.866652828015 E -87 0.900154393142 D -88 0.909375443568 E -89 0.903425366863 E -90 0.887114275979 N -91 0.880359837365 A -92 0.885813189449 V -93 0.892647525065 V -94 0.902201441582 A -95 0.906353751172 K -96 0.905798372088 F -97 0.890462961578 Q -98 0.871152508547 K -99 0.871415745407 L -100 0.886163852791 L -101 0.905243645954 E -102 0.909151082296 V -103 0.893697572238 I -104 0.876965735641 K -105 0.863155559163 S -106 0.858766919487 N -107 0.851814822435 L -108 0.82737490274 K -109 0.825042089477 N -110 0.831399789753 P -111 0.852031538438 Q -112 0.855287748625 V -113 0.860744783622 Y -114 0.871198822697 R -115 0.868274318801 L -116 0.862805656047 G -117 0.841595912602 E -118 0.843202112364 V -119 0.812722919784 E -120 0.822227843039 L -121 0.816494329948 D -122 0.850326737217 V -123 0.851926652493 Y -124 0.870837953352 V -125 0.876600958655 I -126 0.885495214212 G -127 0.871813435188 E -128 0.835304376247 T -129 0.777326074062 P -130 0.761982372727 A -131 0.788257002853 G -132 0.859730701847 N -133 0.903137397296 L -134 0.924278096014 A -135 0.93101199502 G -136 0.934391223883 I -137 0.924226432248 S -138 0.901228567302 T -139 0.885153086932 K -140 0.867311512643 V -141 0.860915384015 V -142 0.846149322974 E -143 0.843900474896 T - -pH -7.00 diff --git a/train_model/shifts/5267.tab b/train_model/shifts/5267.tab deleted file mode 100644 index fde78d5..0000000 --- a/train_model/shifts/5267.tab +++ /dev/null @@ -1,1202 +0,0 @@ -REMARK 17 K HA 4.380 37.413 19.915 -REMARK 17 K C 175.749 37.413 19.915 -REMARK 17 K CA 53.105 37.413 19.915 -REMARK 17 K CB 32.905 37.413 19.915 -REMARK 17 K CG 25.190 37.413 19.915 -REMARK 18 A HN 8.280 32.993 19.915 -REMARK 18 A HA 4.300 32.993 19.915 -REMARK 18 A C 174.499 32.993 19.915 -REMARK 18 A CA 52.725 32.993 19.915 -REMARK 18 A CB 19.465 32.993 19.915 -REMARK 18 A N 124.763 32.993 19.915 -REMARK 119 E HN 7.470 34.560 19.915 -REMARK 119 E HA 3.700 34.560 19.915 -REMARK 119 E C 178.429 34.560 19.915 -REMARK 119 E CA 58.725 34.560 19.915 -REMARK 119 E CB 29.345 34.560 19.915 -REMARK 119 E CG 36.480 34.560 19.915 -REMARK 119 E N 118.223 34.560 19.915 -REMARK 120 T HN 7.430 37.243 19.915 -REMARK 120 T HA 4.110 37.243 19.915 -REMARK 120 T C 177.069 37.243 19.915 -REMARK 120 T CA 64.885 37.243 19.915 -REMARK 120 T CB 69.775 37.243 19.915 -REMARK 120 T N 111.213 37.243 19.915 -REMARK 121 G HN 7.260 37.693 19.915 -REMARK 121 G HA2 4.090 37.693 19.915 -REMARK 121 G HA3 3.780 37.693 19.915 -REMARK 121 G C 173.739 37.693 19.915 -REMARK 121 G CA 46.485 37.693 19.915 -REMARK 121 G N 107.243 37.693 19.915 -REMARK 122 V HN 8.120 36.013 19.915 -REMARK 122 V HA 4.420 36.013 19.915 -REMARK 122 V C 173.989 36.013 19.915 -REMARK 122 V CA 61.755 36.013 19.915 -REMARK 122 V CB 33.145 36.013 19.915 -REMARK 122 V N 122.893 36.013 19.915 -REMARK 178 D HN 8.180 38.167 19.915 -REMARK 178 D HA 4.540 38.167 19.915 -REMARK 178 D C 176.999 38.167 19.915 -REMARK 178 D CA 54.495 38.167 19.915 -REMARK 178 D CB 41.415 38.167 19.915 -REMARK 178 D N 121.253 38.167 19.915 - -DATA SEQUENCE MRGSHHHHHH TDLRADKASS IELKFDRNKG EVGDILIGTV RINNIKNFAG -DATA SEQUENCE FQVNIVYDPK VLMAVDPETG KEFTSSTFPP GRTVLKNNAY GPIQIADNDP -DATA SEQUENCE EKGILNFALA YSYIAGYKET GVAEESGIIA KIGFKILQKK STAVKFQDTL -DATA SEQUENCE SMPGAISGTQ LFDWDGEVIT GYEVIQPDVL SLGDEPF - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 19 S HN 8.370 - 19 S HA 5.160 - 19 S C 174.559 - 19 S CA 58.215 - 19 S CB 64.795 - 19 S N 118.683 - 20 S HN 9.030 - 20 S HA 5.700 - 20 S C 171.709 - 20 S CA 57.795 - 20 S CB 66.825 - 20 S N 117.983 - 21 I HN 8.710 - 21 I HA 5.120 - 21 I C 171.539 - 21 I CA 59.485 - 21 I CB 42.095 - 21 I N 118.453 - 22 E HN 8.870 - 22 E HA 5.690 - 22 E CA 54.075 - 22 E CB 32.465 - 22 E CG 35.765 - 22 E N 124.763 - 23 L HN 7.560 - 23 L HA 5.260 - 23 L C 173.779 - 23 L CA 54.065 - 23 L CB 45.045 - 23 L CG 27.935 - 23 L N 125.463 - 24 K HN 8.260 - 24 K HA 4.760 - 24 K C 174.839 - 24 K CA 54.245 - 24 K CB 37.195 - 24 K CG 24.935 - 24 K N 125.223 - 25 F HN 9.040 - 25 F HA 5.420 - 25 F C 176.659 - 25 F CA 57.795 - 25 F CB 41.415 - 25 F N 123.353 - 26 D HN 9.350 - 26 D HA 4.340 - 26 D C 175.959 - 26 D CA 56.355 - 26 D CB 40.065 - 26 D N 123.353 - 27 R HN 8.120 - 27 R HA 4.590 - 27 R C 173.489 - 27 R CA 54.925 - 27 R CB 33.485 - 27 R CG 26.195 - 27 R N 119.153 - 28 N HN 8.170 - 28 N HA 4.640 - 28 N C 173.039 - 28 N CA 52.225 - 28 N CB 39.645 - 28 N N 114.713 - 29 K HN 7.090 - 29 K HA 4.390 - 29 K C 174.159 - 29 K CA 54.835 - 29 K CB 36.605 - 29 K CG 23.825 - 29 K N 113.553 - 30 G HN 7.160 - 30 G HA2 4.140 - 30 G HA3 3.770 - 30 G C 174.499 - 30 G CA 45.635 - 30 G N 105.143 - 31 E HN 8.610 - 31 E HA 4.520 - 31 E C 176.289 - 31 E CA 53.405 - 31 E CB 31.455 - 31 E CG 35.515 - 31 E N 118.683 - 32 V HN 8.610 - 32 V HA 3.300 - 32 V C 178.069 - 32 V CA 66.065 - 32 V CB 31.115 - 32 V N 120.083 - 33 G HN 9.280 - 33 G HA2 4.550 - 33 G HA3 3.350 - 33 G C 176.049 - 33 G CA 44.965 - 33 G N 117.753 - 34 D HN 8.360 - 34 D HA 4.560 - 34 D C 177.999 - 34 D CA 54.755 - 34 D CB 41.335 - 34 D N 122.193 - 35 I HN 8.400 - 35 I HA 4.520 - 35 I C 176.099 - 35 I CA 60.665 - 35 I CB 39.555 - 35 I N 118.683 - 36 L HN 8.920 - 36 L HA 4.690 - 36 L C 176.469 - 36 L CA 53.825 - 36 L CB 43.275 - 36 L CG 25.645 - 36 L N 129.893 - 37 I HN 9.580 - 37 I HA 4.700 - 37 I C 176.529 - 37 I CA 60.575 - 37 I CB 37.865 - 37 I N 123.353 - 38 G HN 9.820 - 38 G HA2 4.200 - 38 G HA3 2.510 - 38 G C 171.469 - 38 G CA 44.705 - 38 G N 119.383 - 39 T HN 8.920 - 39 T HA 4.720 - 39 T C 173.929 - 39 T CA 62.775 - 39 T CB 69.865 - 39 T N 122.193 - 40 V HN 9.240 - 40 V HA 5.330 - 40 V C 175.249 - 40 V CA 60.405 - 40 V CB 32.045 - 40 V N 130.963 - 41 R HN 9.140 - 41 R HA 5.180 - 41 R C 174.389 - 41 R CA 54.585 - 41 R CB 34.915 - 41 R CG 28.085 - 41 R N 128.033 - 42 I HN 8.610 - 42 I HA 4.970 - 42 I C 175.049 - 42 I CA 58.885 - 42 I CB 40.405 - 42 I N 113.553 - 43 N HN 8.960 - 43 N HA 4.960 - 43 N C 172.469 - 43 N CA 52.475 - 43 N CB 42.345 - 43 N N 120.793 - 44 N HN 8.710 - 44 N HA 3.950 - 44 N C 173.419 - 44 N CA 53.655 - 44 N CB 37.445 - 44 N N 121.253 - 45 I HN 9.290 - 45 I HA 4.130 - 45 I C 174.159 - 45 I CA 57.455 - 45 I CB 33.645 - 45 I N 123.593 - 46 K HN 7.920 - 46 K HA 3.820 - 46 K C 177.149 - 46 K CA 56.945 - 46 K CB 31.535 - 46 K CG 23.825 - 46 K N 127.333 - 47 N HN 8.800 - 47 N HA 4.880 - 47 N C 173.859 - 47 N CA 53.145 - 47 N CB 35.085 - 47 N N 119.153 - 48 F HN 6.770 - 48 F HA 4.480 - 48 F C 174.029 - 48 F CA 59.815 - 48 F CB 39.385 - 48 F N 116.353 - 49 A HN 9.350 - 49 A HA 4.520 - 49 A C 174.319 - 49 A CA 51.375 - 49 A CB 22.215 - 49 A N 127.093 - 50 G HN 6.450 - 50 G HA2 4.170 - 50 G HA3 4.090 - 50 G C 170.879 - 50 G CA 46.485 - 50 G N 103.493 - 51 F HN 9.010 - 51 F HA 6.130 - 51 F C 174.679 - 51 F CA 56.525 - 51 F CB 44.705 - 51 F N 114.953 - 52 Q HN 9.450 - 52 Q HA 5.060 - 52 Q C 170.479 - 52 Q CA 56.775 - 52 Q CB 31.965 - 52 Q CG 32.985 - 52 Q N 121.023 - 53 V HN 8.580 - 53 V HA 5.340 - 53 V C 171.519 - 53 V CA 59.395 - 53 V CB 31.965 - 53 V N 118.683 - 54 N HN 8.630 - 54 N HA 5.710 - 54 N C 173.469 - 54 N CA 53.655 - 54 N CB 43.015 - 54 N N 123.123 - 55 I HN 8.750 - 55 I HA 4.920 - 55 I C 173.869 - 55 I CA 59.985 - 55 I CB 42.685 - 55 I N 127.793 - 56 V HN 9.100 - 56 V HA 5.770 - 56 V C 174.599 - 56 V CA 59.395 - 56 V CB 35.255 - 56 V N 122.653 - 57 Y HN 9.160 - 57 Y HA 4.900 - 57 Y C 172.149 - 57 Y CA 54.585 - 57 Y CB 42.005 - 57 Y N 122.423 - 58 D HN 9.990 - 58 D HA 4.990 - 58 D CA 50.365 - 58 D CB 41.285 - 58 D N 121.493 - 59 P HA 4.420 - 59 P C 177.659 - 59 P CA 63.445 - 59 P CB 32.245 - 60 K HN 8.360 - 60 K HA 4.320 - 60 K C 177.609 - 60 K CA 56.525 - 60 K CB 31.795 - 60 K CG 25.405 - 60 K N 117.283 - 61 V HN 7.920 - 61 V HA 4.100 - 61 V C 173.599 - 61 V CA 64.795 - 61 V CB 35.005 - 61 V N 120.553 - 62 L HN 8.420 - 62 L HA 5.440 - 62 L C 173.949 - 62 L CA 52.815 - 62 L CB 47.405 - 62 L CG 26.585 - 62 L N 118.923 - 63 M HN 8.520 - 63 M HA 5.040 - 63 M C 175.709 - 63 M CA 53.065 - 63 M CB 38.205 - 63 M CG 31.095 - 63 M N 117.523 - 64 A HN 7.820 - 64 A HA 4.270 - 64 A C 177.169 - 64 A CA 51.715 - 64 A CB 16.935 - 64 A N 130.133 - 65 V HN 8.830 - 65 V HA 4.920 - 65 V C 173.979 - 65 V CA 58.295 - 65 V CB 36.685 - 65 V N 119.153 - 66 D HN 8.910 - 66 D HA 4.910 - 66 D CA 52.225 - 66 D CB 42.765 - 66 D N 124.523 - 67 P HA 4.060 - 67 P C 175.999 - 67 P CA 64.375 - 67 P CB 32.045 - 67 P CG 27.295 - 68 E HN 8.880 - 68 E HA 4.410 - 68 E C 178.349 - 68 E CA 57.795 - 68 E CB 30.695 - 68 E CG 36.615 - 68 E N 118.453 - 69 T HN 8.170 - 69 T HA 4.420 - 69 T C 176.749 - 69 T CA 61.765 - 69 T CB 71.215 - 69 T N 107.723 - 70 G HN 8.430 - 70 G HA2 4.170 - 70 G HA3 3.500 - 70 G C 173.279 - 70 G CA 45.635 - 70 G N 111.443 - 71 K HN 7.600 - 71 K HA 4.190 - 71 K C 177.059 - 71 K CA 56.695 - 71 K CB 32.975 - 71 K CG 24.855 - 71 K N 120.323 - 72 E HN 9.360 - 72 E HA 4.410 - 72 E C 177.009 - 72 E CA 57.875 - 72 E CB 29.685 - 72 E CG 36.465 - 72 E N 125.933 - 73 F HN 8.430 - 73 F HA 4.440 - 73 F C 176.619 - 73 F CA 58.045 - 73 F CB 39.645 - 73 F N 124.093 - 74 T HN 9.040 - 74 T HA 4.780 - 74 T C 176.519 - 74 T CA 59.815 - 74 T CB 71.385 - 74 T N 112.613 - 75 S HN 9.150 - 75 S HA 4.710 - 75 S C 174.289 - 75 S CA 61.595 - 75 S CB 63.285 - 75 S N 116.353 - 76 S HN 7.810 - 76 S HA 4.840 - 76 S C 175.249 - 76 S CA 57.375 - 76 S CB 64.545 - 76 S N 110.513 - 77 T HN 7.230 - 77 T HA 3.740 - 77 T C 171.099 - 77 T CA 64.885 - 77 T CB 69.865 - 77 T N 120.553 - 78 F HN 8.700 - 78 F HA 4.620 - 78 F CA 55.005 - 78 F CB 41.585 - 78 F N 131.063 - 80 P C 174.219 - 80 P CA 62.515 - 80 P CB 33.315 - 81 G HN 8.230 - 81 G HA2 3.940 - 81 G HA3 3.700 - 81 G C 174.929 - 81 G CA 46.145 - 81 G N 101.173 - 82 R HN 7.570 - 82 R C 176.289 - 82 R CA 55.855 - 82 R CB 29.855 - 82 R N 115.883 - 83 T HN 9.250 - 83 T HA 4.610 - 83 T C 173.999 - 83 T CA 60.825 - 83 T CB 69.945 - 83 T N 108.643 - 84 V HN 7.050 - 84 V HA 4.870 - 84 V C 173.779 - 84 V CA 58.635 - 84 V CB 35.645 - 84 V N 113.083 - 85 L HN 9.700 - 85 L HA 3.860 - 85 L C 177.549 - 85 L CA 55.005 - 85 L CB 37.875 - 85 L CG 26.435 - 85 L N 116.813 - 86 K HN 8.960 - 86 K HA 4.480 - 86 K C 176.359 - 86 K CA 55.425 - 86 K CB 33.225 - 86 K CG 24.375 - 86 K N 116.353 - 87 N HN 8.500 - 87 N HA 4.600 - 87 N C 176.309 - 87 N CA 53.575 - 87 N CB 38.205 - 87 N N 121.723 - 88 N HN 8.780 - 88 N HA 4.260 - 88 N C 177.259 - 88 N CA 56.015 - 88 N CB 38.375 - 88 N N 125.463 - 89 A HN 8.240 - 89 A HA 3.970 - 89 A C 178.779 - 89 A CA 54.165 - 89 A CB 17.525 - 89 A N 121.723 - 90 Y HN 6.790 - 90 Y HA 5.200 - 90 Y C 176.599 - 90 Y CA 54.665 - 90 Y CB 35.335 - 90 Y N 113.313 - 91 G HN 7.600 - 91 G HA2 4.210 - 91 G HA3 3.720 - 91 G CA 48.925 - 91 G N 107.713 - 92 P C 176.689 - 92 P CA 63.705 - 92 P CB 31.625 - 93 I HN 8.680 - 93 I HA 4.370 - 93 I C 174.609 - 93 I CA 60.075 - 93 I CB 39.815 - 93 I N 126.393 - 94 Q HN 8.370 - 94 Q HA 4.860 - 94 Q C 174.729 - 94 Q CA 53.575 - 94 Q CB 31.285 - 94 Q CG 33.225 - 94 Q N 126.163 - 95 I HN 9.210 - 95 I HA 4.500 - 95 I C 173.589 - 95 I CA 61.085 - 95 I CB 41.925 - 95 I N 123.593 - 96 A HN 8.520 - 96 A HA 5.320 - 96 A C 175.099 - 96 A CA 51.795 - 96 A CB 23.015 - 96 A N 128.963 - 97 D HN 9.240 - 97 D HA 5.020 - 97 D C 174.419 - 97 D CA 53.235 - 97 D CB 41.415 - 97 D N 124.993 - 98 N HN 9.320 - 98 N HA 4.980 - 98 N C 175.619 - 98 N CA 53.065 - 98 N CB 40.745 - 98 N N 118.223 - 99 D HN 9.530 - 99 D HA 5.170 - 99 D CA 51.465 - 99 D CB 41.415 - 99 D N 117.753 - 100 P HA 4.640 - 100 P C 178.889 - 100 P CA 64.795 - 100 P CB 32.415 - 100 P CG 27.695 - 101 E HN 8.260 - 101 E HA 4.180 - 101 E C 177.919 - 101 E CA 59.055 - 101 E CB 29.595 - 101 E CG 37.015 - 101 E N 117.053 - 102 K HN 7.320 - 102 K HA 4.380 - 102 K C 176.509 - 102 K CA 55.765 - 102 K CB 34.155 - 102 K CG 25.725 - 102 K N 115.883 - 103 G HN 7.840 - 103 G HA2 3.950 - 103 G HA3 2.380 - 103 G C 171.909 - 103 G CA 45.385 - 103 G N 109.813 - 104 I HN 7.470 - 104 I HA 4.830 - 104 I C 176.639 - 104 I CA 60.325 - 104 I N 118.223 - 105 L HN 9.810 - 105 L HA 5.240 - 105 L C 174.649 - 105 L CA 53.145 - 105 L CB 43.695 - 105 L CG 26.725 - 105 L N 129.203 - 106 N HN 8.910 - 106 N HA 5.940 - 106 N C 172.559 - 106 N CA 53.235 - 106 N CB 41.165 - 106 N N 123.123 - 107 F HN 8.020 - 107 F HA 5.660 - 107 F C 172.809 - 107 F CA 55.515 - 107 F CB 39.725 - 107 F N 120.313 - 108 A HN 9.520 - 108 A HA 4.880 - 108 A C 174.099 - 108 A CA 51.375 - 108 A CB 24.025 - 108 A N 123.593 - 109 L HN 7.320 - 109 L HA 5.180 - 109 L C 173.549 - 109 L CA 53.905 - 109 L CB 46.905 - 109 L CG 27.375 - 109 L N 121.953 - 110 A HN 7.740 - 110 A HA 4.780 - 110 A C 177.619 - 110 A CA 51.205 - 110 A CB 22.845 - 110 A N 124.763 - 111 Y HN 7.610 - 111 Y HA 4.620 - 111 Y C 173.769 - 111 Y CA 55.175 - 111 Y CB 37.875 - 111 Y N 118.453 - 112 S HN 8.390 - 112 S HA 4.520 - 112 S C 176.299 - 112 S CA 59.735 - 112 S CB 64.375 - 112 S N 117.523 - 113 Y HN 8.310 - 113 Y HA 5.430 - 113 Y C 176.259 - 113 Y CA 53.745 - 113 Y CB 35.845 - 113 Y N 126.863 - 114 I HN 7.410 - 114 I HA 4.030 - 114 I C 177.309 - 114 I CA 64.625 - 114 I CB 37.445 - 114 I N 117.283 - 115 A HN 8.540 - 115 A HA 3.990 - 115 A C 180.499 - 115 A CA 55.175 - 115 A CB 17.865 - 115 A N 123.823 - 116 G HN 6.510 - 116 G HA2 3.730 - 116 G HA3 3.330 - 116 G C 174.789 - 116 G CA 46.815 - 116 G N 104.443 - 117 Y HN 6.690 - 117 Y HA 4.010 - 117 Y C 176.809 - 117 Y CA 57.705 - 117 Y CB 38.065 - 117 Y N 124.763 - 118 K HN 8.210 - 118 K HA 4.000 - 118 K C 178.739 - 118 K CA 58.555 - 118 K CB 31.875 - 118 K CG 24.225 - 118 K N 120.793 - 123 A HN 8.700 - 123 A HA 4.630 - 123 A CA 51.465 - 123 A CB 20.145 - 123 A N 129.663 - 124 E HN 8.560 - 124 E HA 4.620 - 124 E C 174.099 - 124 E CA 55.595 - 124 E CB 29.005 - 124 E CG 36.615 - 124 E N 124.993 - 125 E HN 7.420 - 125 E HA 4.560 - 125 E C 176.149 - 125 E CA 57.205 - 125 E CB 32.295 - 125 E CG 37.885 - 125 E N 116.353 - 126 S HN 7.280 - 126 S HA 4.850 - 126 S C 172.229 - 126 S CA 56.525 - 126 S CB 67.415 - 126 S N 108.873 - 127 G HN 8.330 - 127 G HA2 4.240 - 127 G HA3 3.900 - 127 G C 170.749 - 127 G CA 44.625 - 127 G N 109.113 - 128 I HN 7.980 - 128 I HA 4.210 - 128 I C 177.049 - 128 I CA 61.585 - 128 I CB 39.645 - 128 I N 119.623 - 129 I HN 8.960 - 129 I HA 4.560 - 129 I C 173.689 - 129 I CA 61.425 - 129 I CB 37.835 - 129 I N 120.093 - 130 A HN 7.400 - 130 A HA 4.210 - 130 A C 174.279 - 130 A CA 52.985 - 130 A CB 23.265 - 130 A N 119.623 - 131 K HN 8.380 - 131 K HA 5.070 - 131 K C 173.439 - 131 K CA 55.005 - 131 K CB 35.615 - 131 K CG 25.645 - 131 K N 121.023 - 132 I HN 8.800 - 132 I HA 3.920 - 132 I C 174.969 - 132 I CA 60.495 - 132 I CB 42.435 - 132 I N 119.623 - 133 G HN 7.730 - 133 G HA2 4.890 - 133 G HA3 2.870 - 133 G C 171.589 - 133 G CA 44.035 - 133 G N 113.783 - 134 F HN 9.550 - 134 F HA 4.970 - 134 F C 173.949 - 134 F CA 56.695 - 134 F CB 41.415 - 134 F N 122.663 - 135 K HN 9.620 - 135 K C 176.289 - 135 K CA 55.005 - 135 K CB 34.745 - 135 K CG 24.615 - 135 K N 127.093 - 136 I HN 8.720 - 136 I HA 3.950 - 136 I C 176.899 - 136 I CA 63.445 - 136 I CB 38.035 - 136 I N 127.323 - 137 L HN 9.540 - 137 L HA 4.480 - 137 L C 177.759 - 137 L CA 55.595 - 137 L CB 42.425 - 137 L CG 25.775 - 137 L N 128.733 - 138 Q HN 7.570 - 138 Q HA 4.520 - 138 Q C 173.199 - 138 Q CA 54.415 - 138 Q CB 33.905 - 138 Q N 113.783 - 139 K HN 8.700 - 139 K HA 4.050 - 139 K C 174.049 - 139 K CA 55.685 - 139 K CB 29.765 - 139 K CG 25.085 - 139 K N 121.953 - 140 K HN 7.010 - 140 K HA 4.420 - 140 K C 173.719 - 140 K CA 54.165 - 140 K CB 36.095 - 140 K CG 24.405 - 140 K N 125.463 - 141 S HN 8.530 - 141 S HA 4.780 - 141 S C 174.039 - 141 S CA 59.735 - 141 S CB 62.855 - 141 S N 118.453 - 142 T HN 8.420 - 142 T HA 4.650 - 142 T C 169.439 - 142 T CA 61.505 - 142 T CB 69.605 - 142 T N 119.383 - 143 A HN 7.940 - 143 A HA 5.180 - 143 A C 176.939 - 143 A CA 50.445 - 143 A CB 22.255 - 143 A N 124.523 - 144 V HN 8.440 - 144 V HA 4.600 - 144 V C 174.509 - 144 V CA 61.585 - 144 V CB 33.315 - 144 V N 127.793 - 145 K HN 8.280 - 145 K HA 4.980 - 145 K C 176.529 - 145 K CA 54.575 - 145 K CB 36.345 - 145 K CG 24.375 - 145 K N 121.713 - 146 F HN 9.610 - 146 F HA 5.370 - 146 F C 177.679 - 146 F CA 58.635 - 146 F CB 39.475 - 146 F N 122.423 - 147 Q HN 8.650 - 147 Q HA 4.600 - 147 Q C 175.309 - 147 Q CA 55.085 - 147 Q CB 34.575 - 147 Q CG 34.575 - 147 Q N 125.933 - 148 D HN 8.520 - 148 D HA 4.400 - 148 D C 175.039 - 148 D CA 55.595 - 148 D CB 42.425 - 148 D N 124.763 - 149 T HN 9.180 - 149 T HA 4.760 - 149 T C 174.509 - 149 T CA 58.385 - 149 T CB 69.355 - 149 T N 115.183 - 150 L HN 8.590 - 150 L HA 4.090 - 150 L C 178.019 - 150 L CA 57.705 - 150 L CB 41.415 - 150 L CG 26.985 - 150 L N 130.403 - 151 S HN 8.020 - 151 S HA 4.370 - 151 S C 173.829 - 151 S CA 59.225 - 151 S CB 62.945 - 151 S N 111.683 - 152 M HN 7.710 - 152 M HA 4.910 - 152 M CA 53.315 - 152 M CB 35.005 - 152 M N 121.023 - 153 P HA 4.490 - 153 P C 178.509 - 153 P CA 63.955 - 153 P CB 31.205 - 154 G HN 8.860 - 154 G HA2 4.010 - 154 G HA3 3.940 - 154 G C 173.909 - 154 G CA 45.555 - 154 G N 110.983 - 155 A HN 7.280 - 155 A HA 4.510 - 155 A C 176.359 - 155 A CA 51.885 - 155 A CB 20.485 - 155 A N 121.953 - 156 I HN 8.790 - 156 I HA 4.240 - 156 I C 175.909 - 156 I CA 60.825 - 156 I CB 37.445 - 156 I N 120.323 - 157 S HN 9.460 - 157 S HA 4.780 - 157 S C 176.659 - 157 S CA 57.625 - 157 S CB 63.275 - 157 S N 126.863 - 158 G HN 8.170 - 158 G HA2 4.280 - 158 G HA3 3.480 - 158 G C 172.449 - 158 G CA 46.315 - 158 G N 100.713 - 159 T HN 7.550 - 159 T HA 5.120 - 159 T C 172.049 - 159 T CA 59.225 - 159 T CB 73.325 - 159 T N 107.943 - 160 Q HN 8.890 - 160 Q HA 4.790 - 160 Q C 172.589 - 160 Q CA 55.685 - 160 Q CB 33.315 - 160 Q CG 35.035 - 160 Q N 123.593 - 161 L HN 8.860 - 161 L HA 5.300 - 161 L C 174.149 - 161 L CA 52.985 - 161 L CB 44.625 - 161 L CG 27.065 - 161 L N 126.633 - 162 F HN 8.570 - 162 F HA 5.480 - 162 F C 175.599 - 162 F CA 56.275 - 162 F CB 43.615 - 162 F N 119.153 - 163 D HN 9.220 - 163 D HA 5.440 - 163 D C 180.109 - 163 D CA 52.055 - 163 D CB 43.775 - 163 D N 121.253 - 164 W HN 8.130 - 164 W C 174.149 - 164 W CA 56.275 - 164 W CB 28.245 - 164 W N 114.953 - 165 D HN 8.830 - 165 D HA 5.080 - 165 D C 177.129 - 165 D CA 55.175 - 165 D CB 42.095 - 165 D N 118.683 - 166 G HN 8.750 - 166 G HA2 4.210 - 166 G HA3 3.880 - 166 G CA 45.295 - 166 G N 110.983 - 167 E HN 8.380 - 167 E HA 4.600 - 167 E C 175.889 - 167 E CA 55.005 - 167 E CB 30.695 - 167 E CG 35.835 - 167 E N 121.023 - 168 V HN 8.550 - 168 V HA 4.070 - 168 V C 176.899 - 168 V CA 63.195 - 168 V CB 32.725 - 168 V N 121.723 - 169 I HN 8.860 - 169 I C 175.269 - 169 I CA 61.505 - 169 I CB 39.895 - 169 I N 131.763 - 170 T HN 8.420 - 170 T HA 4.720 - 170 T C 175.359 - 170 T CA 60.075 - 170 T CB 71.215 - 170 T N 116.113 - 171 G HN 8.380 - 171 G HA2 4.080 - 171 G HA3 3.710 - 171 G C 173.329 - 171 G CA 46.645 - 171 G N 107.013 - 172 Y HN 6.570 - 172 Y HA 4.790 - 172 Y C 172.999 - 172 Y CA 53.995 - 172 Y CB 39.985 - 172 Y N 114.953 - 173 E HN 8.300 - 173 E HA 4.460 - 173 E CA 55.085 - 173 E CB 32.125 - 173 E CG 36.305 - 173 E N 120.323 - 174 V HN 8.490 - 174 V HA 4.390 - 174 V C 175.439 - 174 V CA 62.015 - 174 V CB 32.215 - 174 V N 124.763 - 175 I HN 9.270 - 175 I HA 4.380 - 175 I C 175.389 - 175 I CA 61.505 - 175 I CB 37.275 - 175 I N 131.303 - 176 Q HN 8.370 - 176 Q CA 53.485 - 176 Q CB 27.405 - 176 Q N 126.163 - 177 P HA 4.900 - 177 P C 177.549 - 177 P CA 62.435 - 177 P CB 32.045 - 179 V HN 8.360 - 179 V HA 3.770 - 179 V C 175.439 - 179 V CA 64.125 - 179 V CB 32.885 - 179 V N 121.723 - 180 L HN 8.430 - 180 L HA 4.440 - 180 L C 176.479 - 180 L CA 53.655 - 180 L CB 41.075 - 180 L CG 26.045 - 180 L N 126.863 - 181 S HN 8.410 - 181 S HA 4.670 - 181 S C 175.589 - 181 S CA 56.445 - 181 S CB 61.505 - 181 S N 125.223 - 182 L HN 7.360 - 182 L HA 4.100 - 182 L C 177.539 - 182 L CA 55.595 - 182 L CB 41.665 - 182 L CG 25.955 - 182 L N 118.453 - 183 G HN 8.030 - 183 G HA2 4.080 - 183 G HA3 3.770 - 183 G C 174.069 - 183 G CA 44.875 - 183 G N 104.443 - 184 D HN 8.360 - 184 D HA 4.540 - 184 D C 174.919 - 184 D CA 54.665 - 184 D CB 41.415 - 184 D N 122.193 - 185 E HN 8.180 - 185 E CA 54.665 - 185 E CB 30.015 - 185 E N 120.323 - 186 P HA 4.400 - 186 P C 175.519 - 186 P CA 63.445 - 186 P CB 31.795 - 186 P CG 27.065 - 187 F HN 7.500 - 187 F HA 4.450 - 187 F CA 58.885 - 187 F CB 40.315 - 187 F N 124.523 - -S2 -19 0.895894484961 S -20 0.909039464383 S -21 0.927829136361 I -22 0.931530292054 E -23 0.915912314623 L -24 0.893078481413 K -25 0.873022652642 F -26 0.860299265578 D -27 0.859922898134 R -28 0.854965870144 N -29 0.847680118392 K -30 0.831805838194 G -31 0.838432692842 E -32 0.855707168549 V -33 0.864501692017 G -34 0.846225808381 D -35 0.819525752238 I -36 0.829890119132 L -37 0.852588314572 I -38 0.889854017376 G -39 0.899618622801 T -40 0.912231576401 V -41 0.907348847088 R -42 0.895541428465 I -43 0.87847213406 N -44 0.865213862237 N -45 0.848645050377 I -46 0.819321774143 K -47 0.813009264732 N -48 0.829630366396 F -49 0.870893710277 A -50 0.89858579335 G -51 0.919054148077 F -52 0.926544555599 Q -53 0.928565565368 V -54 0.922508456149 N -55 0.924318003479 I -56 0.922300903437 V -57 0.895121600493 Y -58 0.814000970886 D -59 0.753006647724 P -60 0.761039350597 K -61 0.824020636077 V -62 0.88982571297 L -63 0.889595241104 M -64 0.871146576697 A -65 0.860017399045 V -66 0.820968072911 D -67 0.784825857076 P -68 0.748317687239 E -69 0.705294216066 T -70 0.696647830735 G -71 0.67424770382 K -72 0.723162141333 E -73 0.748920563353 F -74 0.811303486765 T -75 0.837684659634 S -76 0.869447392625 S -77 0.887417393358 T -78 0.884659873702 F -80 0.832516297036 P -81 0.787619487039 G -82 0.797267085991 R -83 0.828378894208 T -84 0.884848950707 V -85 0.84618876175 L -86 0.81789568088 K -87 0.796120536583 N -88 0.834431317338 N -89 0.861033421533 A -90 0.880306358905 Y -91 0.861221247623 G -92 0.838213285753 P -93 0.832856750488 I -94 0.847343098685 Q -95 0.862632529176 I -96 0.853307265186 A -97 0.812533066166 D -98 0.782088939392 N -99 0.779373639805 D -100 0.797179563688 P -101 0.826298822125 E -102 0.831405635352 K -103 0.85427442727 G -104 0.870787561495 I -105 0.901798632021 L -106 0.915423989352 N -107 0.923076189134 F -108 0.916187404448 A -109 0.902375966062 L -110 0.868652266722 A -111 0.861435294164 Y -112 0.861133990553 S -113 0.886741374543 Y -114 0.883359988162 I -115 0.87575965904 A -116 0.856565563282 G -117 0.848307609413 Y -118 0.845252252858 K -123 0.805004227448 A -124 0.819204860958 E -125 0.83390129723 E -126 0.844296829452 S -127 0.810709194216 G -128 0.793464238168 I -129 0.810199885262 I -130 0.850556808385 A -131 0.883682772455 K -132 0.884109278246 I -133 0.886292903538 G -134 0.866370855007 F -135 0.827963618304 K -136 0.81124020388 I -137 0.80935110972 L -138 0.844864675369 Q -139 0.8464263598 K -140 0.854516244524 K -141 0.847830445262 S -142 0.866222996345 T -143 0.875257252151 A -144 0.880113120497 V -145 0.866907476606 K -146 0.855303327417 F -147 0.847038356025 Q -148 0.848822991897 D -149 0.837377489235 T -150 0.804175926833 L -151 0.744379078099 S -152 0.684507657074 M -153 0.661605339345 P -154 0.657172188396 G -155 0.704720059729 A -156 0.751373194918 I -157 0.829508619257 S -158 0.867503449155 G -159 0.899230399853 T -160 0.903162720159 Q -161 0.912223303276 L -162 0.909838485395 F -163 0.911759301985 D -164 0.888974359771 W -165 0.843936100379 D -166 0.749000371427 G -167 0.68714417058 E -168 0.666856517346 V -169 0.699909493501 I -170 0.761209100305 T -171 0.808470844328 G -172 0.849727300937 Y -173 0.82318125401 E -174 0.791893336589 V -175 0.761534897757 I -176 0.758108122181 Q -177 0.764551574441 P -179 0.773698152362 V -180 0.777659580157 L -181 0.782334986932 S -182 0.756710260601 L -183 0.710076194288 G -184 0.669626911824 D -185 0.641516484804 E -186 0.618126952323 P -187 0.606934804589 F - -pH -6.90 diff --git a/train_model/shifts/5269.tab b/train_model/shifts/5269.tab deleted file mode 100644 index 8aa2df3..0000000 --- a/train_model/shifts/5269.tab +++ /dev/null @@ -1,893 +0,0 @@ - -DATA SEQUENCE MSTLYEKLGG TTAVDLAVDK FYERVLQDDR IKHFFADVDM AKQRAHQKAF -DATA SEQUENCE LTYAFGGTDK YDGRYMREAH KELVENHGLN GEHFDAVAED LLATLKEMGV -DATA SEQUENCE PEDLIAEVAA VAGAPAHKRD VLNQ - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 S HA 4.000 - 2 S CA 56.965 - 2 S CB 64.965 - 3 T HN 7.480 - 3 T HA 4.430 - 3 T CA 61.565 - 3 T CB 70.765 - 4 L HN 8.470 - 4 L HA 3.740 - 4 L C 176.878 - 4 L CA 58.065 - 4 L CB 41.165 - 4 L CG 25.465 - 4 L N 121.874 - 5 Y HN 7.500 - 5 Y HA 3.940 - 5 Y C 178.078 - 5 Y CA 60.665 - 5 Y CB 37.665 - 5 Y N 115.974 - 6 E HN 7.730 - 6 E HA 3.970 - 6 E C 179.578 - 6 E CA 58.765 - 6 E CB 29.065 - 6 E N 118.574 - 7 K HN 8.230 - 7 K HA 4.000 - 7 K C 177.878 - 7 K CA 58.865 - 7 K CB 32.465 - 7 K CG 24.665 - 7 K N 119.574 - 8 L HN 7.670 - 8 L HA 4.060 - 8 L C 176.178 - 8 L CA 55.465 - 8 L CB 41.765 - 8 L CG 26.465 - 8 L N 115.774 - 9 G HN 7.330 - 9 G HA2 3.700 - 9 G HA3 4.260 - 9 G C 174.678 - 9 G CA 44.965 - 9 G N 103.174 - 10 G HN 8.160 - 10 G HA2 4.280 - 10 G HA3 3.420 - 10 G C 173.678 - 10 G CA 44.065 - 10 G N 109.174 - 11 T HN 8.440 - 11 T HA 3.900 - 11 T CA 65.565 - 11 T CB 68.365 - 11 T N 114.274 - 12 T HN 8.150 - 12 T HA 4.050 - 12 T C 175.578 - 12 T CA 65.565 - 12 T CB 68.265 - 12 T N 116.074 - 13 A HN 7.320 - 13 A HA 4.140 - 13 A C 179.078 - 13 A CA 54.465 - 13 A CB 18.965 - 13 A N 124.574 - 14 V HN 7.770 - 14 V HA 3.350 - 14 V C 176.978 - 14 V CA 66.765 - 14 V CB 31.065 - 14 V N 118.574 - 15 D HN 8.170 - 15 D HA 4.410 - 15 D C 178.478 - 15 D CA 57.565 - 15 D CB 39.665 - 15 D N 118.674 - 16 L HN 7.710 - 16 L HA 4.340 - 16 L C 177.978 - 16 L CA 57.565 - 16 L CB 41.765 - 16 L CG 26.065 - 16 L N 120.574 - 17 A HN 8.160 - 17 A HA 4.220 - 17 A C 179.378 - 17 A CA 54.765 - 17 A CB 17.765 - 17 A N 121.574 - 18 V HN 8.650 - 18 V HA 3.820 - 18 V C 177.178 - 18 V CA 67.965 - 18 V CB 30.965 - 18 V N 117.274 - 19 D HN 8.300 - 19 D HA 4.710 - 19 D C 178.778 - 19 D CA 58.465 - 19 D CB 39.965 - 19 D N 120.574 - 20 K HN 8.540 - 20 K HA 4.220 - 20 K C 179.178 - 20 K CA 58.865 - 20 K CB 32.765 - 20 K CG 25.165 - 20 K N 118.974 - 21 F HN 9.020 - 21 F HA 4.930 - 21 F C 176.578 - 21 F CA 57.665 - 21 F CB 39.365 - 21 F N 123.074 - 22 Y HN 9.420 - 22 Y HA 4.360 - 22 Y C 176.778 - 22 Y CA 60.765 - 22 Y CB 37.665 - 22 Y N 120.174 - 23 E HN 8.010 - 23 E HA 3.690 - 23 E C 178.078 - 23 E CA 59.065 - 23 E CB 29.265 - 23 E CG 35.465 - 23 E N 119.174 - 24 R HN 8.020 - 24 R HA 3.920 - 24 R C 179.478 - 24 R CA 59.065 - 24 R CB 30.165 - 24 R CG 28.065 - 24 R N 119.774 - 25 V HN 8.250 - 25 V HA 3.460 - 25 V C 177.178 - 25 V CA 66.565 - 25 V CB 30.765 - 25 V N 120.674 - 26 L HN 7.300 - 26 L HA 4.020 - 26 L C 177.078 - 26 L CA 56.265 - 26 L CB 41.265 - 26 L CG 26.265 - 26 L N 116.774 - 27 Q HN 7.080 - 27 Q HA 4.400 - 27 Q C 174.778 - 27 Q CA 54.065 - 27 Q CB 28.865 - 27 Q CG 33.265 - 27 Q N 113.174 - 28 D HN 7.510 - 28 D HA 4.570 - 28 D C 175.778 - 28 D CA 52.765 - 28 D CB 39.465 - 28 D N 121.174 - 29 D HN 8.940 - 29 D HA 4.100 - 29 D C 176.578 - 29 D CA 56.865 - 29 D CB 40.165 - 29 D N 127.774 - 30 R HN 8.440 - 30 R HA 4.100 - 30 R C 177.678 - 30 R CA 58.365 - 30 R CB 30.865 - 30 R CG 25.165 - 30 R N 117.074 - 31 I HN 6.860 - 31 I HA 4.400 - 31 I C 176.578 - 31 I CA 60.165 - 31 I CB 42.265 - 31 I N 102.374 - 32 K HN 8.450 - 32 K HA 3.980 - 32 K C 177.578 - 32 K CA 59.865 - 32 K CB 30.565 - 32 K CG 23.765 - 32 K N 122.374 - 33 H HN 8.330 - 33 H HA 4.190 - 33 H C 177.378 - 33 H CA 58.065 - 33 H CB 28.365 - 33 H N 118.874 - 34 F HN 6.810 - 34 F HA 3.350 - 34 F C 174.178 - 34 F CA 60.265 - 34 F CB 37.065 - 34 F N 117.974 - 35 F HN 7.150 - 35 F HA 4.720 - 35 F C 175.278 - 35 F CA 57.665 - 35 F CB 40.765 - 35 F N 112.474 - 36 A HN 7.370 - 36 A HA 4.180 - 36 A C 177.978 - 36 A CA 55.265 - 36 A CB 18.465 - 36 A N 121.774 - 37 D HN 8.520 - 37 D HA 4.800 - 37 D C 175.078 - 37 D CA 53.565 - 37 D CB 40.165 - 37 D N 114.874 - 38 V HN 7.700 - 38 V HA 4.320 - 38 V C 175.778 - 38 V CA 61.465 - 38 V CB 32.765 - 38 V N 121.774 - 39 D HN 8.930 - 39 D HA 4.650 - 39 D C 176.878 - 39 D CA 54.965 - 39 D CB 41.665 - 39 D N 127.774 - 40 M HN 9.030 - 40 M HA 4.480 - 40 M C 178.078 - 40 M CA 60.165 - 40 M CB 32.265 - 40 M CG 31.065 - 40 M N 122.874 - 41 A HN 8.760 - 41 A HA 4.400 - 41 A C 181.678 - 41 A CA 55.465 - 41 A CB 17.765 - 41 A N 121.574 - 42 K HN 8.330 - 42 K HA 4.700 - 42 K C 180.978 - 42 K CA 59.565 - 42 K CB 32.365 - 42 K CG 25.465 - 42 K N 121.274 - 43 Q HN 9.470 - 43 Q HA 5.820 - 43 Q C 179.578 - 43 Q CA 61.865 - 43 Q CB 31.065 - 43 Q CG 36.365 - 43 Q N 122.574 - 44 R HN 9.090 - 44 R HA 4.430 - 44 R C 178.978 - 44 R CA 61.465 - 44 R CB 29.765 - 44 R CG 28.765 - 44 R N 120.074 - 45 A HN 8.890 - 45 A HA 4.790 - 45 A C 181.978 - 45 A CA 55.465 - 45 A CB 17.965 - 45 A N 120.874 - 47 Q HN 10.470 - 47 Q HA 6.760 - 47 Q C 179.678 - 47 Q CA 58.565 - 47 Q CB 29.065 - 47 Q CG 33.365 - 47 Q N 124.474 - 48 K HN 9.740 - 48 K HA 4.400 - 48 K C 178.978 - 48 K CA 60.565 - 48 K CB 32.265 - 48 K CG 24.965 - 48 K N 122.074 - 49 A HN 9.180 - 49 A HA 4.050 - 49 A C 179.078 - 49 A CA 54.965 - 49 A CB 16.565 - 49 A N 126.374 - 50 F HN 9.470 - 50 F HA 3.140 - 50 F C 176.178 - 50 F CA 62.165 - 50 F CB 38.765 - 50 F N 119.774 - 51 L HN 8.830 - 51 L HA 3.730 - 51 L C 176.678 - 51 L CA 59.665 - 51 L CB 42.165 - 51 L CG 27.265 - 51 L N 120.374 - 52 T HN 8.480 - 52 T HA 3.600 - 52 T C 176.278 - 52 T CA 66.465 - 52 T CB 67.465 - 52 T N 114.374 - 53 Y HN 7.860 - 53 Y HA 3.780 - 53 Y C 176.478 - 53 Y CA 60.365 - 53 Y CB 37.065 - 53 Y N 123.174 - 54 A HN 8.050 - 54 A HA 3.210 - 54 A C 175.278 - 54 A CA 54.065 - 54 A CB 17.965 - 54 A N 121.774 - 55 F HN 7.570 - 55 F HA 4.230 - 55 F C 175.678 - 55 F CA 56.565 - 55 F CB 38.365 - 55 F N 112.074 - 56 G HN 7.770 - 56 G HA2 3.700 - 56 G HA3 4.100 - 56 G C 175.278 - 56 G CA 45.565 - 56 G N 106.674 - 57 G HN 8.360 - 57 G HA2 3.390 - 57 G HA3 3.980 - 57 G C 174.278 - 57 G CA 45.765 - 57 G N 108.874 - 58 T HN 7.780 - 58 T HA 4.020 - 58 T C 176.578 - 58 T CA 62.065 - 58 T CB 68.565 - 58 T N 112.874 - 59 D HN 8.330 - 59 D HA 4.420 - 59 D C 176.078 - 59 D CA 54.365 - 59 D CB 40.165 - 59 D N 122.074 - 60 K HN 7.660 - 60 K HA 3.980 - 60 K C 175.178 - 60 K CA 55.865 - 60 K CB 31.865 - 60 K CG 23.765 - 60 K N 119.074 - 61 Y HN 7.720 - 61 Y HA 4.210 - 61 Y C 173.678 - 61 Y CA 56.865 - 61 Y CB 37.765 - 61 Y N 121.774 - 62 D HN 7.970 - 62 D HA 4.680 - 62 D C 175.878 - 62 D CA 52.765 - 62 D CB 42.065 - 62 D N 124.074 - 63 G HN 8.870 - 63 G HA2 3.930 - 63 G HA3 4.220 - 63 G C 175.678 - 63 G CA 48.165 - 63 G N 112.074 - 64 R HN 8.240 - 64 R HA 4.290 - 64 R C 178.678 - 64 R CA 59.565 - 64 R CB 29.165 - 64 R CG 26.465 - 64 R N 121.674 - 65 Y HN 7.890 - 65 Y HA 4.600 - 65 Y C 177.678 - 65 Y CA 58.465 - 65 Y CB 37.565 - 65 Y N 120.574 - 66 M HN 8.620 - 66 M HA 5.820 - 66 M C 181.078 - 66 M CA 59.265 - 66 M CB 36.165 - 66 M CG 33.265 - 66 M N 116.574 - 67 R HN 9.250 - 67 R HA 6.180 - 67 R C 180.478 - 67 R CA 60.065 - 67 R CB 31.665 - 67 R CG 29.065 - 67 R N 123.174 - 68 E HN 8.980 - 68 E HA 4.470 - 68 E C 179.678 - 68 E CA 59.865 - 68 E CB 29.265 - 68 E CG 35.565 - 68 E N 120.374 - 69 A HN 9.620 - 69 A HA 3.460 - 69 A C 179.178 - 69 A CA 54.065 - 69 A CB 16.065 - 69 A N 118.574 - 71 K HN 8.570 - 71 K HA 4.860 - 71 K C 177.878 - 71 K CA 61.665 - 71 K CB 33.065 - 71 K CG 24.465 - 71 K N 125.674 - 72 E HN 8.920 - 72 E HA 4.250 - 72 E C 179.478 - 72 E CA 59.565 - 72 E CB 28.765 - 72 E CG 36.565 - 72 E N 118.874 - 73 L HN 7.790 - 73 L HA 3.980 - 73 L C 180.078 - 73 L CA 57.165 - 73 L CB 42.865 - 73 L CG 25.065 - 73 L N 118.874 - 74 V HN 8.500 - 74 V HA 3.960 - 74 V C 178.178 - 74 V CA 66.365 - 74 V CB 32.665 - 74 V N 121.074 - 75 E HN 8.880 - 75 E HA 4.170 - 75 E C 178.178 - 75 E CA 59.465 - 75 E CB 30.065 - 75 E CG 36.065 - 75 E N 117.174 - 76 N HN 8.420 - 76 N HA 4.950 - 76 N C 175.678 - 76 N CA 53.265 - 76 N CB 40.065 - 76 N N 111.474 - 77 H HN 7.210 - 77 H HA 4.880 - 77 H C 175.078 - 77 H CA 55.165 - 77 H CB 30.965 - 77 H N 114.874 - 78 G HN 7.890 - 78 G HA2 3.910 - 78 G HA3 3.880 - 78 G C 174.278 - 78 G CA 46.865 - 78 G N 107.774 - 79 L HN 7.350 - 79 L HA 4.300 - 79 L C 176.378 - 79 L CA 55.965 - 79 L CB 41.065 - 79 L CG 25.765 - 79 L N 120.374 - 80 N HN 11.210 - 80 N HA 4.980 - 80 N C 175.878 - 80 N CA 52.065 - 80 N CB 40.165 - 80 N N 130.874 - 81 G HN 8.700 - 81 G HA2 3.870 - 81 G HA3 3.460 - 81 G C 174.978 - 81 G CA 47.665 - 81 G N 105.174 - 82 E HN 8.070 - 82 E HA 3.900 - 82 E C 179.778 - 82 E CA 58.765 - 82 E CB 28.265 - 82 E CG 36.065 - 82 E N 120.574 - 83 H HN 7.210 - 83 H HA 3.590 - 83 H C 176.678 - 83 H CA 58.665 - 83 H CB 31.365 - 83 H N 121.074 - 84 F HN 7.020 - 84 F HA 2.380 - 84 F C 175.878 - 84 F CA 60.365 - 84 F CB 38.765 - 84 F N 117.174 - 85 D HN 8.240 - 85 D HA 4.020 - 85 D C 177.578 - 85 D CA 56.665 - 85 D CB 38.765 - 85 D N 118.574 - 86 A HN 7.400 - 86 A HA 3.700 - 86 A C 177.578 - 86 A CA 55.465 - 86 A CB 16.565 - 86 A N 122.574 - 87 V HN 6.640 - 87 V HA 2.710 - 87 V C 177.078 - 87 V CA 66.065 - 87 V CB 29.065 - 87 V N 116.374 - 88 A HN 6.980 - 88 A HA 3.470 - 88 A C 178.378 - 88 A CA 55.165 - 88 A CB 17.065 - 88 A N 119.074 - 89 E HN 8.440 - 89 E HA 3.640 - 89 E C 178.978 - 89 E CA 58.965 - 89 E CB 29.165 - 89 E CG 35.365 - 89 E N 119.374 - 90 D HN 8.210 - 90 D HA 4.360 - 90 D C 177.678 - 90 D CA 55.465 - 90 D CB 36.265 - 90 D N 119.774 - 91 L HN 8.000 - 91 L HA 3.400 - 91 L C 177.478 - 91 L CA 57.965 - 91 L CB 38.865 - 91 L CG 27.065 - 91 L N 125.374 - 92 L HN 8.230 - 92 L HA 3.670 - 92 L C 178.978 - 92 L CA 58.365 - 92 L CB 39.665 - 92 L CG 25.865 - 92 L N 120.574 - 93 A HN 8.600 - 93 A HA 4.030 - 93 A C 180.378 - 93 A CA 54.765 - 93 A CB 17.765 - 93 A N 120.874 - 94 T HN 7.510 - 94 T HA 3.920 - 94 T C 175.578 - 94 T CA 67.165 - 94 T CB 68.565 - 94 T N 116.874 - 95 L HN 8.010 - 95 L HA 4.000 - 95 L C 178.478 - 95 L CA 57.465 - 95 L CB 40.165 - 95 L CG 25.465 - 95 L N 119.574 - 96 K HN 8.170 - 96 K HA 3.970 - 96 K C 180.378 - 96 K CA 59.365 - 96 K CB 31.765 - 96 K CG 24.165 - 96 K N 119.774 - 97 E HN 7.950 - 97 E HA 4.040 - 97 E C 177.978 - 97 E CA 58.865 - 97 E CB 28.965 - 97 E CG 36.465 - 97 E N 121.874 - 98 M HN 7.740 - 98 M HA 4.270 - 98 M C 176.178 - 98 M CA 56.465 - 98 M CB 34.065 - 98 M CG 31.765 - 98 M N 116.274 - 99 G HN 7.860 - 99 G HA2 3.790 - 99 G HA3 3.980 - 99 G C 174.478 - 99 G CA 45.565 - 99 G N 107.774 - 100 V HN 7.450 - 100 V HA 4.120 - 100 V C 172.878 - 100 V CA 60.765 - 100 V CB 30.765 - 100 V N 121.774 - 101 P HA 4.360 - 101 P C 177.578 - 101 P CA 63.165 - 101 P CB 32.565 - 101 P CG 27.165 - 102 E HN 8.810 - 102 E HA 3.730 - 102 E C 177.878 - 102 E CA 59.665 - 102 E CB 29.265 - 102 E CG 36.265 - 102 E N 122.274 - 103 D HN 8.920 - 103 D HA 4.250 - 103 D C 177.978 - 103 D CA 56.165 - 103 D CB 38.165 - 103 D N 117.874 - 104 L HN 7.220 - 104 L HA 4.180 - 104 L C 178.278 - 104 L CA 56.865 - 104 L CB 40.665 - 104 L CG 26.765 - 104 L N 122.574 - 105 I HN 7.720 - 105 I HA 3.150 - 105 I C 176.878 - 105 I CA 66.065 - 105 I CB 36.265 - 105 I N 119.574 - 106 A HN 7.850 - 106 A HA 3.980 - 106 A C 180.478 - 106 A CA 54.765 - 106 A CB 17.165 - 106 A N 119.074 - 107 E HN 7.310 - 107 E HA 3.960 - 107 E C 178.878 - 107 E CA 59.365 - 107 E CB 29.065 - 107 E CG 35.565 - 107 E N 119.474 - 108 V HN 7.850 - 108 V HA 3.500 - 108 V C 177.878 - 108 V CA 64.965 - 108 V CB 30.465 - 108 V N 121.174 - 109 A HN 8.750 - 109 A HA 3.720 - 109 A C 180.178 - 109 A CA 54.965 - 109 A CB 17.965 - 109 A N 121.774 - 110 A HN 7.350 - 110 A HA 4.040 - 110 A C 179.578 - 110 A CA 54.065 - 110 A CB 17.865 - 110 A N 118.874 - 111 V HN 7.370 - 111 V HA 3.640 - 111 V C 177.978 - 111 V CA 65.465 - 111 V CB 31.165 - 111 V N 119.174 - 112 A HN 8.770 - 112 A HA 3.740 - 112 A C 178.078 - 112 A CA 54.465 - 112 A CB 17.065 - 112 A N 119.774 - 113 G HN 7.530 - 113 G HA2 4.260 - 113 G HA3 3.540 - 113 G C 173.578 - 113 G CA 44.265 - 113 G N 99.774 - 114 A HN 7.180 - 114 A HA 4.400 - 114 A C 177.278 - 114 A CA 50.765 - 114 A CB 16.565 - 114 A N 125.774 - 115 P HA 4.080 - 115 P CA 65.465 - 115 P CB 31.765 - 115 P CG 26.665 - 116 A HN 8.510 - 116 A HA 4.080 - 116 A C 178.978 - 116 A CA 55.365 - 116 A CB 17.765 - 116 A N 119.574 - 117 H HN 7.380 - 117 H HA 5.040 - 117 H C 177.278 - 117 H CA 57.565 - 117 H CB 30.165 - 117 H N 115.874 - 118 K HN 7.330 - 118 K HA 3.510 - 118 K C 177.078 - 118 K CA 58.865 - 118 K CB 32.365 - 118 K CG 24.065 - 118 K N 119.474 - 119 R HN 7.760 - 119 R HA 4.100 - 119 R C 177.778 - 119 R CA 59.665 - 119 R CB 30.265 - 119 R CG 27.365 - 119 R N 115.974 - 120 D HN 7.960 - 120 D HA 5.260 - 120 D C 179.378 - 120 D CA 58.165 - 120 D CB 41.065 - 120 D N 117.674 - 121 V HN 9.070 - 121 V C 177.378 - 121 V CA 69.765 - 121 V CB 33.265 - 121 V N 121.874 - 122 L HN 8.470 - 122 L HA 4.990 - 122 L C 176.278 - 122 L CA 54.765 - 122 L CB 40.165 - 122 L CG 25.965 - 122 L N 111.374 - 123 N HN 9.260 - 123 N HA 4.760 - 123 N C 174.178 - 123 N CA 54.765 - 123 N CB 37.365 - 123 N N 118.274 - 124 Q HN 8.980 - 124 Q HA 4.400 - 124 Q C 181.078 - 124 Q CA 56.865 - 124 Q CB 30.165 - 124 Q CG 34.265 - 124 Q N 122.574 - -S2 -2 0.763591770679 S -3 0.7862553194 T -4 0.835907467331 L -5 0.871287509693 Y -6 0.881365069277 E -7 0.851539694262 K -8 0.82151715571 L -9 0.809742686656 G -10 0.827156759718 G -11 0.850527653384 T -12 0.865599709282 T -13 0.87723669878 A -14 0.88484223881 V -15 0.88283378378 D -16 0.862886857864 L -17 0.863157963622 A -18 0.873006729258 V -19 0.883971473947 D -20 0.858924017867 K -21 0.843759082233 F -22 0.847593169091 Y -23 0.873839607096 E -24 0.884279794071 R -25 0.879438660847 V -26 0.851202118702 L -27 0.847411445059 Q -28 0.840794724676 D -29 0.866153754553 D -30 0.865274349599 R -31 0.880240782282 I -32 0.885723745704 K -33 0.897089005267 H -34 0.890909584625 F -35 0.833980087266 F -36 0.776531446561 A -37 0.740019855418 D -38 0.765070024683 V -39 0.815933309995 D -40 0.868288819246 M -41 0.902205005945 A -42 0.921806793727 K -43 0.937045084469 Q -44 0.938011021956 R -45 0.943868786872 A -47 0.945412805948 Q -48 0.92916634104 K -49 0.914615940874 A -50 0.912103197753 F -51 0.911217139435 L -52 0.910924496687 T -53 0.895763223523 Y -54 0.872941636936 A -55 0.818734734152 F -56 0.759586404081 G -57 0.731318169918 G -58 0.73762576501 T -59 0.770167159454 D -60 0.775291542168 K -61 0.78863380559 Y -62 0.79764721024 D -63 0.823884473299 G -64 0.852500566195 R -65 0.888927616056 Y -66 0.930158410604 M -67 0.942599872316 R -68 0.933068330487 E -69 0.920519795872 A -71 0.907602491968 K -72 0.898430754406 E -73 0.889505353942 L -74 0.872816350712 V -75 0.848224234664 E -76 0.783748287879 N -77 0.734581161235 H -78 0.724577716169 G -79 0.761563350166 L -80 0.820728139533 N -81 0.862047360144 G -82 0.903132088489 E -83 0.926935182655 H -84 0.935620450764 F -85 0.929280310508 D -86 0.921456595513 A -87 0.921194563537 V -88 0.916450329153 A -89 0.907510331296 E -90 0.895466308121 D -91 0.888899198633 L -92 0.890446636378 L -93 0.888411813645 A -94 0.890964401923 T -95 0.882812186058 L -96 0.87291603366 K -97 0.828560949538 E -98 0.761380904087 M -99 0.678986981671 G -100 0.68326575871 V -101 0.734679646507 P -102 0.837372096534 E -103 0.873903800419 D -104 0.883518482088 L -105 0.896521737461 I -106 0.900950314302 A -107 0.905820061748 E -108 0.897512547719 V -109 0.893678643195 A -110 0.88303627513 A -111 0.871610365676 V -112 0.845135217314 A -113 0.821419690472 G -114 0.807526419644 A -115 0.823077944301 P -116 0.849194416721 A -117 0.876329558896 H -118 0.895275790608 K -119 0.912763060932 R -120 0.926561284078 D -121 0.918291989143 V -122 0.887700311713 L -123 0.843683407931 N -124 0.820716241415 Q - -pH -7.50 diff --git a/train_model/shifts/5270.tab b/train_model/shifts/5270.tab deleted file mode 100644 index c728c67..0000000 --- a/train_model/shifts/5270.tab +++ /dev/null @@ -1,784 +0,0 @@ -REMARK 73 N N 116.560 49.347 23.278 -REMARK 73 N HN 8.600 49.347 23.278 -REMARK 73 N CA 53.510 49.347 23.278 -REMARK 73 N HA 4.780 49.347 23.278 -REMARK 73 N CB 39.140 49.347 23.278 -REMARK 74 M CA 58.310 63.327 23.278 -REMARK 74 M HA 4.130 63.327 23.278 -REMARK 74 M CB 31.610 63.327 23.278 -REMARK 74 M C 176.970 63.327 23.278 -REMARK 75 D N 115.790 65.103 23.278 -REMARK 75 D HN 7.810 65.103 23.278 -REMARK 75 D CA 53.060 65.103 23.278 -REMARK 75 D HA 4.470 65.103 23.278 -REMARK 75 D CB 39.670 65.103 23.278 -REMARK 75 D C 177.230 65.103 23.278 -REMARK 76 G N 108.280 56.490 23.278 -REMARK 76 G HN 8.210 56.490 23.278 -REMARK 76 G CA 45.130 56.490 23.278 -REMARK 76 G C 174.140 56.490 23.278 -REMARK 77 T N 110.960 47.360 23.278 -REMARK 77 T HN 7.870 47.360 23.278 -REMARK 77 T CA 61.390 47.360 23.278 -REMARK 77 T HA 4.350 47.360 23.278 -REMARK 77 T CB 71.230 47.360 23.278 -REMARK 77 T C 174.150 47.360 23.278 -REMARK 78 E N 117.750 46.003 23.278 -REMARK 78 E HN 8.440 46.003 23.278 -REMARK 78 E CA 57.320 46.003 23.278 -REMARK 78 E HA 4.220 46.003 23.278 -REMARK 78 E CB 30.120 46.003 23.278 -REMARK 78 E C 176.270 46.003 23.278 -REMARK 79 Q N 118.830 42.813 23.278 -REMARK 79 Q HN 8.710 42.813 23.278 -REMARK 79 Q CA 53.680 42.813 23.278 -REMARK 79 Q HA 4.930 42.813 23.278 -REMARK 79 Q CB 28.800 42.813 23.278 -REMARK 80 P CA 66.450 37.620 23.278 -REMARK 80 P HA 4.320 37.620 23.278 -REMARK 80 P CB 32.120 37.620 23.278 -REMARK 80 P C 178.680 37.620 23.278 -REMARK 104 D N 128.940 38.673 23.278 -REMARK 104 D HN 8.180 38.673 23.278 -REMARK 104 D CA 54.360 38.673 23.278 -REMARK 104 D HA 4.460 38.673 23.278 -REMARK 104 D CB 40.980 38.673 23.278 -REMARK 104 D C 175.850 38.673 23.278 -REMARK 105 E N 126.130 47.113 23.278 -REMARK 105 E HN 8.360 47.113 23.278 -REMARK 105 E CA 57.170 47.113 23.278 -REMARK 105 E HA 4.060 47.113 23.278 -REMARK 105 E CB 30.490 47.113 23.278 -REMARK 105 E C 176.990 47.113 23.278 -REMARK 106 R N 120.420 59.427 23.278 -REMARK 106 R HN 8.610 59.427 23.278 -REMARK 106 R CA 56.860 59.427 23.278 -REMARK 106 R HA 4.210 59.427 23.278 -REMARK 106 R CB 30.050 59.427 23.278 -REMARK 106 R C 177.660 59.427 23.278 -REMARK 107 L N 119.450 62.910 23.278 -REMARK 107 L HN 7.890 62.910 23.278 -REMARK 107 L CA 55.730 62.910 23.278 -REMARK 107 L HA 4.250 62.910 23.278 -REMARK 107 L CB 42.200 62.910 23.278 -REMARK 107 L C 177.570 62.910 23.278 -REMARK 108 S N 114.860 69.960 23.278 -REMARK 108 S HN 8.010 69.960 23.278 -REMARK 108 S CA 58.230 69.960 23.278 -REMARK 108 S CB 63.730 69.960 23.278 -REMARK 108 S C 174.880 69.960 23.278 -REMARK 109 T N 114.580 71.503 23.278 -REMARK 109 T HN 7.970 71.503 23.278 -REMARK 109 T CA 61.480 71.503 23.278 -REMARK 109 T HA 4.400 71.503 23.278 -REMARK 109 T CB 69.500 71.503 23.278 -REMARK 109 T C 174.930 71.503 23.278 -REMARK 110 V N 121.440 71.650 23.278 -REMARK 110 V HN 8.060 71.650 23.278 -REMARK 110 V CA 63.230 71.650 23.278 -REMARK 110 V HA 3.970 71.650 23.278 -REMARK 110 V CB 32.250 71.650 23.278 -REMARK 110 V C 176.900 71.650 23.278 - -DATA SEQUENCE RGSMADIGSM SGTLLAFDFG TKSIGVAVGQ RITGTARPLP AIKAQDGTPD -DATA SEQUENCE WNIIERLLKE WQPDEIIVGL PLNMDGTEQP LTARARKFAN RIHGRFGVEV -DATA SEQUENCE KLHDERLSTV EARSGLFEQG GYRALNKGKV DSASAVIILE SYFEQGY - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 10 M N 121.790 - 10 M CA 55.290 - 10 M HA 4.180 - 10 M CB 32.960 - 10 M C 176.360 - 11 S N 119.320 - 11 S HN 9.460 - 11 S CA 59.000 - 11 S HA 4.530 - 11 S CB 64.500 - 11 S C 176.340 - 12 G N 113.660 - 12 G HN 9.600 - 12 G CA 46.080 - 12 G C 174.230 - 13 T N 119.100 - 13 T HN 8.590 - 13 T CA 62.020 - 13 T HA 5.020 - 13 T CB 69.970 - 13 T C 172.960 - 14 L N 126.140 - 14 L HN 9.000 - 14 L CA 54.750 - 14 L HA 5.070 - 14 L CB 46.180 - 14 L C 174.830 - 15 L N 118.020 - 15 L HN 7.010 - 15 L CA 52.610 - 15 L HA 5.100 - 15 L CB 47.020 - 15 L C 174.370 - 16 A N 122.440 - 16 A HN 8.660 - 16 A CA 48.840 - 16 A HA 5.710 - 16 A CB 24.660 - 16 A C 175.040 - 17 F N 115.160 - 17 F HN 8.830 - 17 F CA 54.920 - 17 F HA 5.790 - 17 F CB 43.660 - 17 F C 174.120 - 18 D N 121.030 - 18 D HN 8.560 - 18 D CA 51.400 - 18 D HA 5.110 - 18 D CB 43.480 - 18 D C 175.140 - 19 F N 126.580 - 19 F HN 9.860 - 19 F CA 60.890 - 19 F HA 3.690 - 19 F CB 39.470 - 19 F C 173.430 - 20 G N 114.560 - 20 G HN 5.990 - 20 G CA 43.700 - 20 G C 170.740 - 21 T N 106.400 - 21 T HN 7.890 - 21 T CA 63.780 - 21 T HA 3.460 - 21 T CB 68.150 - 22 K CA 55.980 - 22 K CB 34.230 - 22 K C 176.990 - 23 S N 114.300 - 23 S HN 7.050 - 23 S CA 56.460 - 23 S HA 4.740 - 23 S CB 63.950 - 23 S C 171.860 - 24 I N 125.480 - 24 I HN 9.070 - 24 I CA 58.880 - 24 I HA 4.490 - 24 I CB 40.270 - 24 I C 176.090 - 25 G N 114.580 - 25 G HN 8.830 - 25 G CA 45.380 - 25 G C 173.230 - 26 V N 120.750 - 26 V HN 8.760 - 26 V CA 60.590 - 26 V HA 5.010 - 26 V CB 34.710 - 26 V C 173.360 - 27 A N 126.430 - 27 A HN 8.520 - 27 A CA 49.780 - 27 A HA 4.930 - 27 A CB 23.590 - 27 A C 173.950 - 28 V N 116.350 - 28 V HN 8.420 - 28 V CA 57.730 - 28 V HA 5.000 - 28 V CB 35.020 - 28 V C 173.660 - 29 G N 112.300 - 29 G HN 8.500 - 29 G CA 45.440 - 29 G C 171.400 - 30 Q N 118.140 - 30 Q HN 8.030 - 30 Q CA 53.950 - 30 Q HA 5.250 - 30 Q CB 31.180 - 30 Q C 175.510 - 31 R N 124.840 - 31 R HN 8.610 - 31 R CA 59.110 - 31 R HA 4.050 - 31 R CB 30.220 - 31 R C 178.210 - 32 I N 115.160 - 32 I HN 8.480 - 32 I CA 63.590 - 32 I HA 3.950 - 32 I CB 37.560 - 32 I C 176.430 - 33 T N 107.560 - 33 T HN 6.780 - 33 T CA 61.460 - 33 T HA 4.360 - 33 T CB 69.760 - 33 T C 176.230 - 34 G N 111.270 - 34 G HN 7.830 - 34 G CA 46.270 - 34 G C 173.610 - 35 T N 110.260 - 35 T HN 7.340 - 35 T CA 59.800 - 35 T HA 4.690 - 35 T CB 72.090 - 35 T C 172.970 - 36 A N 125.290 - 36 A HN 9.410 - 36 A CA 50.170 - 36 A HA 5.320 - 36 A CB 24.850 - 36 A C 175.300 - 37 R N 118.750 - 37 R HN 9.050 - 37 R CA 52.340 - 37 R HA 4.890 - 37 R CB 31.550 - 38 P CA 62.700 - 38 P HA 4.520 - 38 P CB 32.830 - 38 P C 175.870 - 39 L N 122.840 - 39 L HN 8.310 - 39 L CA 51.930 - 39 L HA 4.890 - 39 L CB 41.340 - 40 P CA 64.230 - 40 P CB 31.620 - 40 P C 175.340 - 41 A N 124.230 - 41 A HN 8.120 - 41 A CA 52.040 - 41 A HA 4.390 - 41 A CB 19.000 - 41 A C 177.930 - 42 I N 121.000 - 42 I HN 8.880 - 42 I CA 60.040 - 42 I HA 4.180 - 42 I CB 40.460 - 42 I C 175.560 - 43 K N 127.050 - 43 K HN 8.580 - 43 K CA 57.280 - 43 K HA 4.070 - 43 K CB 32.530 - 43 K C 175.080 - 44 A N 124.090 - 44 A HN 7.510 - 44 A CA 49.830 - 44 A HA 4.480 - 44 A CB 20.850 - 44 A C 174.900 - 45 Q N 118.550 - 45 Q HN 7.940 - 45 Q CA 54.700 - 45 Q HA 4.490 - 45 Q CB 29.830 - 46 D CA 55.380 - 46 D CB 39.880 - 46 D C 176.750 - 47 G N 106.410 - 47 G HN 8.820 - 47 G CA 45.130 - 47 G C 173.030 - 48 T N 117.350 - 48 T HN 7.810 - 48 T CA 59.470 - 48 T HA 4.690 - 48 T CB 69.510 - 49 P CA 61.060 - 49 P HA 4.590 - 49 P CB 32.410 - 49 P C 173.770 - 50 D N 115.770 - 50 D HN 7.450 - 50 D CA 53.260 - 50 D HA 4.570 - 50 D CB 39.580 - 50 D C 177.560 - 51 W N 128.240 - 51 W HN 8.050 - 51 W CA 59.870 - 51 W HA 4.360 - 51 W CB 29.400 - 51 W C 178.210 - 52 N N 117.370 - 52 N HN 8.720 - 52 N CA 56.500 - 52 N HA 4.640 - 52 N CB 37.830 - 52 N C 178.460 - 53 I N 120.930 - 53 I HN 7.640 - 53 I CA 64.170 - 53 I HA 3.740 - 53 I CB 37.240 - 53 I C 178.370 - 54 I N 118.650 - 54 I HN 6.980 - 54 I CA 65.240 - 54 I HA 3.690 - 54 I CB 36.790 - 54 I C 176.670 - 55 E N 119.760 - 55 E HN 8.470 - 55 E CA 60.050 - 55 E HA 3.410 - 55 E CB 29.570 - 55 E C 178.320 - 56 R N 118.010 - 56 R HN 7.680 - 56 R CA 59.600 - 56 R HA 4.000 - 56 R CB 29.610 - 56 R C 179.050 - 57 L N 120.830 - 57 L HN 8.100 - 57 L CA 58.170 - 57 L HA 4.380 - 57 L CB 42.870 - 57 L C 179.370 - 58 L N 118.910 - 58 L HN 8.110 - 58 L CA 57.910 - 58 L HA 3.760 - 58 L CB 39.160 - 58 L C 180.640 - 59 K N 120.180 - 59 K HN 8.000 - 59 K CA 58.980 - 59 K CB 32.660 - 59 K C 178.340 - 60 E N 118.290 - 60 E HN 8.160 - 60 E CA 58.960 - 60 E HA 3.820 - 60 E CB 30.270 - 60 E C 178.340 - 61 W N 115.160 - 61 W HN 7.940 - 61 W CA 57.900 - 61 W HA 4.560 - 61 W CB 30.510 - 61 W C 175.410 - 62 Q N 113.760 - 62 Q HN 8.000 - 62 Q CA 55.430 - 62 Q HA 4.120 - 62 Q CB 27.820 - 63 P CA 62.410 - 63 P HA 4.430 - 63 P CB 32.800 - 63 P C 176.980 - 64 D N 120.230 - 64 D HN 9.150 - 64 D CA 56.450 - 64 D HA 4.560 - 64 D CB 41.940 - 64 D C 176.770 - 65 E N 111.980 - 65 E HN 7.300 - 65 E CA 54.350 - 65 E HA 4.670 - 65 E CB 33.790 - 65 E C 173.620 - 66 I N 120.550 - 66 I HN 8.490 - 66 I CA 58.590 - 66 I HA 4.930 - 66 I CB 40.090 - 66 I C 173.310 - 67 I N 127.040 - 67 I HN 8.920 - 67 I CA 57.790 - 67 I HA 4.860 - 67 I CB 37.930 - 67 I C 175.060 - 68 V N 126.600 - 68 V HN 8.910 - 68 V CA 60.170 - 68 V HA 5.110 - 68 V CB 34.700 - 68 V C 176.420 - 69 G N 113.050 - 69 G HN 8.330 - 69 G CA 46.060 - 69 G C 172.500 - 70 L N 125.730 - 70 L HN 8.510 - 70 L CA 50.520 - 70 L HA 5.030 - 70 L CB 43.700 - 71 P CA 62.340 - 71 P HA 4.170 - 71 P CB 31.450 - 71 P C 176.040 - 72 L N 123.760 - 72 L HN 7.900 - 72 L CA 54.030 - 72 L HA 4.550 - 72 L CB 47.540 - 72 L C 177.080 - 81 L N 112.630 - 81 L HN 8.110 - 81 L CA 55.920 - 81 L HA 4.280 - 81 L CB 42.290 - 81 L C 177.860 - 82 T N 117.940 - 82 T HN 8.140 - 82 T CA 68.510 - 82 T HA 4.220 - 82 T CB 68.860 - 82 T C 175.910 - 83 A N 121.110 - 83 A HN 8.460 - 83 A CA 55.050 - 83 A HA 4.030 - 83 A CB 18.170 - 83 A C 181.000 - 84 R N 117.220 - 84 R HN 7.430 - 84 R CA 58.460 - 84 R HA 3.880 - 84 R CB 30.170 - 84 R C 178.290 - 85 A N 125.330 - 85 A HN 8.220 - 85 A CA 55.230 - 85 A HA 3.350 - 85 A CB 17.640 - 85 A C 179.170 - 86 R N 116.030 - 86 R HN 7.890 - 86 R CA 60.050 - 86 R HA 3.880 - 86 R CB 29.920 - 86 R C 178.950 - 87 K N 119.530 - 87 K HN 7.790 - 87 K CA 59.390 - 87 K HA 4.070 - 87 K CB 31.950 - 87 K C 178.500 - 88 F N 121.380 - 88 F HN 7.900 - 88 F CA 60.560 - 88 F HA 4.420 - 88 F CB 39.070 - 88 F C 179.050 - 89 A N 120.400 - 89 A HN 8.110 - 89 A CA 55.360 - 89 A HA 3.710 - 89 A CB 18.600 - 89 A C 179.080 - 90 N N 115.510 - 90 N HN 7.970 - 90 N CA 55.890 - 90 N HA 4.440 - 90 N CB 38.560 - 90 N C 178.590 - 91 R N 122.300 - 91 R HN 8.580 - 91 R CA 58.580 - 91 R HA 4.030 - 91 R CB 30.120 - 91 R C 178.960 - 92 I N 119.630 - 92 I HN 8.130 - 92 I CA 65.060 - 92 I HA 3.650 - 92 I CB 37.310 - 92 I C 178.030 - 93 H N 119.160 - 93 H HN 7.780 - 93 H CA 59.940 - 93 H HA 4.320 - 93 H CB 29.600 - 93 H C 178.780 - 94 G N 106.230 - 94 G HN 8.540 - 94 G CA 46.480 - 94 G C 175.160 - 95 R N 118.280 - 95 R HN 7.790 - 95 R CA 57.740 - 95 R HA 3.720 - 95 R CB 30.220 - 95 R C 177.970 - 96 F N 112.170 - 96 F HN 7.550 - 96 F CA 57.530 - 96 F HA 4.870 - 96 F CB 40.500 - 96 F C 176.960 - 97 G N 109.280 - 97 G HN 8.060 - 97 G CA 46.480 - 97 G C 173.560 - 98 V N 115.040 - 98 V HN 6.570 - 98 V CA 59.320 - 98 V HA 4.340 - 98 V CB 33.480 - 98 V C 174.600 - 99 E N 126.590 - 99 E HN 8.680 - 99 E CA 57.480 - 99 E HA 4.200 - 99 E CB 29.780 - 99 E C 175.000 - 100 V N 124.580 - 100 V HN 8.030 - 100 V CA 59.830 - 100 V HA 5.090 - 100 V CB 34.250 - 100 V C 175.810 - 101 K N 126.980 - 101 K HN 9.100 - 101 K CA 53.830 - 101 K HA 4.600 - 101 K CB 34.740 - 101 K C 174.850 - 102 L N 122.620 - 102 L HN 8.410 - 102 L CA 53.130 - 102 L HA 5.310 - 102 L CB 42.760 - 102 L C 177.070 - 103 H N 123.770 - 103 H HN 8.510 - 103 H CA 55.370 - 103 H HA 4.960 - 103 H CB 33.900 - 103 H C 173.580 - 111 E N 123.060 - 111 E HN 8.460 - 111 E CA 57.270 - 111 E HA 4.150 - 111 E CB 29.670 - 111 E C 176.940 - 112 A N 124.240 - 112 A HN 8.170 - 112 A CA 53.210 - 112 A HA 4.180 - 112 A CB 19.000 - 114 S CA 59.340 - 114 S CB 63.810 - 115 G N 110.380 - 115 G HN 8.260 - 115 G CA 45.530 - 115 G C 174.290 - 116 L N 120.930 - 116 L HN 7.860 - 116 L CA 55.630 - 116 L HA 4.150 - 116 L CB 41.980 - 132 S CA 58.890 - 132 S CB 64.030 - 132 S C 174.360 - 133 A N 123.980 - 133 A HN 7.970 - 133 A CA 55.210 - 133 A HA 3.910 - 133 A CB 18.990 - 133 A C 180.490 - 134 S N 113.680 - 134 S HN 8.430 - 134 S CA 61.890 - 134 S HA 4.140 - 134 S C 176.160 - 135 A N 124.310 - 135 A HN 7.620 - 135 A CA 54.740 - 135 A HA 3.740 - 135 A CB 17.120 - 135 A C 177.900 - 136 V N 117.450 - 136 V HN 7.150 - 136 V CA 66.050 - 136 V HA 2.920 - 136 V CB 31.160 - 136 V C 176.690 - 137 I N 118.800 - 137 I HN 6.970 - 137 I CA 64.360 - 137 I HA 3.680 - 137 I CB 37.070 - 137 I C 179.150 - 138 I N 120.520 - 138 I HN 7.860 - 138 I CA 65.050 - 138 I HA 3.480 - 138 I CB 38.070 - 138 I C 176.970 - 139 L N 119.510 - 139 L HN 7.370 - 139 L CA 56.940 - 139 L HA 3.480 - 139 L CB 39.730 - 139 L C 177.620 - 140 E N 116.690 - 140 E HN 8.470 - 140 E CA 60.340 - 140 E HA 3.810 - 140 E CB 28.690 - 140 E C 179.710 - 141 S N 114.510 - 141 S HN 8.150 - 141 S CA 60.370 - 141 S HA 4.310 - 141 S CB 62.280 - 141 S C 176.940 - 142 Y N 124.170 - 142 Y HN 8.140 - 142 Y CA 62.360 - 142 Y HA 3.470 - 142 Y CB 37.940 - 142 Y C 179.000 - 143 F N 118.290 - 143 F HN 8.360 - 143 F CA 57.710 - 143 F HA 4.390 - 143 F CB 37.560 - 143 F C 178.490 - 144 E N 119.070 - 144 E HN 7.900 - 144 E CA 58.230 - 144 E HA 4.070 - 144 E CB 29.660 - 144 E C 178.040 - 145 Q N 116.650 - 145 Q HN 7.920 - 145 Q CA 56.720 - 145 Q HA 4.130 - 145 Q CB 28.550 - 145 Q C 177.540 - 146 G N 107.380 - 146 G HN 7.830 - 146 G CA 45.740 - 146 G C 174.530 - 147 Y N 119.890 - 147 Y HN 7.740 - 147 Y CA 58.280 - 147 Y HA 4.450 - 147 Y CB 38.090 - -S2 -10 0.701264950575 M -11 0.729173038952 S -12 0.782007476463 G -13 0.847537155306 T -14 0.896202173303 L -15 0.927476910131 L -16 0.934203119699 A -17 0.928179269141 F -18 0.919150348724 D -19 0.920731256085 F -20 0.917157022527 G -21 0.904630872791 T -22 0.88006614445 K -23 0.863273139442 S -24 0.860415313862 I -25 0.874034618475 G -26 0.899293445899 V -27 0.917126432777 A -28 0.921964728581 V -29 0.902236413847 G -30 0.879858345293 Q -31 0.851166383139 R -32 0.820361458197 I -33 0.802534190275 T -34 0.816085821557 G -35 0.852867799608 T -36 0.877235327659 A -37 0.849866946668 R -38 0.793015818652 P -39 0.744794486271 L -40 0.708425684847 P -41 0.692200214251 A -42 0.719263818236 I -43 0.764878191024 K -44 0.823817259155 A -45 0.807656841901 Q -46 0.787043596131 D -47 0.779531560656 G -48 0.806245131854 T -49 0.84183858342 P -50 0.858286272057 D -51 0.865361337803 W -52 0.87112029601 N -53 0.883828452305 I -54 0.899915681339 I -55 0.906699292292 E -56 0.903295542374 R -57 0.891804010007 L -58 0.890088122644 L -59 0.876770349809 K -60 0.858987162645 E -61 0.80809687977 W -62 0.796859439712 Q -63 0.807143581856 P -64 0.85995649402 D -65 0.892673557052 E -66 0.908627053947 I -67 0.904710989234 I -68 0.896410623976 V -69 0.875704480967 G -70 0.852191050654 L -71 0.808105385496 P -72 0.779698224766 L -81 0.793953473697 L -82 0.863015651762 T -83 0.886905523931 A -84 0.896447884333 R -85 0.896271988816 A -86 0.895546296196 R -87 0.889861834381 K -88 0.886145257843 F -89 0.881410199326 A -90 0.878767999545 N -91 0.883548854067 R -92 0.890798169257 I -93 0.896281828682 H -94 0.873989219605 G -95 0.845245669338 R -96 0.825237411721 F -97 0.815425760834 G -98 0.83331916634 V -99 0.844355280594 E -100 0.871333529912 V -101 0.86253084026 K -102 0.841977025369 L -103 0.793928811828 H -111 0.680474121839 E -112 0.626867655838 A -114 0.479127396512 S -115 0.420502492799 G -116 0.398662011249 L -132 0.769044846946 S -133 0.832063700948 A -134 0.865676079828 S -135 0.88745355924 A -136 0.901070290823 V -137 0.907469864269 I -138 0.90995450493 I -139 0.905006249392 L -140 0.908644614814 E -141 0.899524904902 S -142 0.895930166934 Y -143 0.855750156698 F -144 0.811070977866 E -145 0.724089610246 Q -146 0.64349260579 G -147 0.597373140985 Y - -pH -7.50 diff --git a/train_model/shifts/5275.tab b/train_model/shifts/5275.tab deleted file mode 100644 index bd95783..0000000 --- a/train_model/shifts/5275.tab +++ /dev/null @@ -1,1117 +0,0 @@ -REMARK 20 L N 123.347 22.310 9.185 -REMARK 20 L HN 8.012 22.310 9.185 -REMARK 20 L CA 54.079 22.310 9.185 -REMARK 20 L HA 4.641 22.310 9.185 -REMARK 20 L CB 43.133 22.310 9.185 -REMARK 20 L CG 26.944 22.310 9.185 -REMARK 20 L C 175.445 22.310 9.185 -REMARK 21 D N 126.414 18.087 9.185 -REMARK 21 D HN 8.896 18.087 9.185 -REMARK 21 D CA 53.424 18.087 9.185 -REMARK 21 D HA 5.007 18.087 9.185 -REMARK 21 D CB 41.394 18.087 9.185 -REMARK 21 D C 174.711 18.087 9.185 -REMARK 22 G N 112.028 15.543 9.185 -REMARK 22 G HN 7.863 15.543 9.185 -REMARK 22 G CA 44.362 15.543 9.185 -REMARK 22 G HA2 4.347 15.543 9.185 -REMARK 22 G HA3 2.632 15.543 9.185 -REMARK 104 N N 113.974 14.747 9.185 -REMARK 104 N HN 7.989 14.747 9.185 -REMARK 104 N CA 51.380 14.747 9.185 -REMARK 104 N HA 4.951 14.747 9.185 -REMARK 104 N CB 37.919 14.747 9.185 -REMARK 104 N C 175.465 14.747 9.185 -REMARK 178 G N 113.349 14.730 9.185 -REMARK 178 G HN 9.339 14.730 9.185 -REMARK 178 G CA 44.180 14.730 9.185 -REMARK 178 G HA2 3.680 14.730 9.185 -REMARK 178 G HA3 4.616 14.730 9.185 -REMARK 178 G C 172.295 14.730 9.185 -REMARK 179 L N 118.766 19.527 9.185 -REMARK 179 L HN 7.928 19.527 9.185 -REMARK 179 L CA 52.793 19.527 9.185 -REMARK 179 L HA 3.716 19.527 9.185 -REMARK 179 L CB 40.165 19.527 9.185 -REMARK 179 L CG 26.597 19.527 9.185 -REMARK 179 L C 175.124 19.527 9.185 - -DATA SEQUENCE APVNWGPGET NDSTTVEPVL DGPYQPTTFN PPVDYWMLLA PTAAGVVVEG -DATA SEQUENCE TNNTDRWLAT ILVEPNVTSE TRSYTLFGTQ EQITIANASQ TQWKFIDVVK -DATA SEQUENCE TTQNGSYSQY GPLQSTPKLY AVMKHNGKIY TYNGETPNVT TKYYSTTNYD -DATA SEQUENCE SVNMTAFCDF YIIPREEEST CTEYINNGLP PIQNTR - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 23 P CA 60.988 - 23 P HA 3.392 - 23 P CB 33.662 - 23 P C 175.372 - 24 Y N 123.930 - 24 Y HN 9.257 - 24 Y CA 56.651 - 24 Y HA 4.098 - 24 Y CB 38.916 - 24 Y C 174.205 - 25 Q N 118.252 - 25 Q HN 7.672 - 25 Q CA 53.950 - 25 Q HA 4.610 - 25 Q CB 27.906 - 25 Q CG 34.176 - 25 Q C 173.390 - 26 P CA 64.515 - 26 P HA 4.058 - 26 P CB 32.113 - 26 P C 176.115 - 27 T N 115.531 - 27 T HN 7.424 - 27 T CA 60.405 - 27 T HA 4.634 - 27 T CB 67.954 - 27 T C 172.450 - 28 T N 119.896 - 28 T HN 8.038 - 28 T CA 61.970 - 28 T HA 5.500 - 28 T CB 70.361 - 28 T C 173.482 - 29 F N 127.329 - 29 F HN 9.624 - 29 F CA 55.231 - 29 F HA 4.973 - 29 F CB 39.918 - 29 F C 171.350 - 30 N N 121.216 - 30 N HN 8.519 - 30 N CA 49.161 - 30 N HA 4.420 - 30 N CB 37.890 - 30 N C 174.814 - 32 P CA 61.577 - 32 P CB 31.428 - 32 P C 176.414 - 33 V N 116.621 - 33 V HN 8.377 - 33 V CA 61.700 - 33 V HA 4.418 - 33 V CB 31.731 - 33 V C 176.198 - 34 D N 114.442 - 34 D HN 9.495 - 34 D CA 56.653 - 34 D HA 4.071 - 34 D CB 37.181 - 34 D C 174.546 - 35 Y N 115.259 - 35 Y HN 7.442 - 35 Y CA 57.453 - 35 Y HA 4.854 - 35 Y CB 41.447 - 35 Y C 174.784 - 36 W N 124.264 - 36 W HN 9.959 - 36 W CA 57.038 - 36 W HA 4.709 - 36 W CB 31.490 - 36 W C 175.558 - 37 M N 124.702 - 37 M HN 9.609 - 37 M CA 54.053 - 37 M HA 5.578 - 37 M CB 33.765 - 37 M CG 36.583 - 37 M C 174.381 - 38 L N 130.496 - 38 L HN 9.678 - 38 L CA 54.344 - 38 L HA 5.059 - 38 L CB 43.660 - 38 L CG 26.942 - 38 L C 174.980 - 39 L N 129.407 - 39 L HN 9.748 - 39 L CA 55.570 - 39 L HA 4.887 - 39 L CB 43.410 - 39 L CG 27.633 - 39 L C 174.216 - 40 A N 123.579 - 40 A HN 8.380 - 40 A CA 49.432 - 40 A HA 5.407 - 40 A CB 19.538 - 40 A C 173.927 - 41 P CA 62.519 - 41 P HA 4.691 - 41 P CB 33.171 - 41 P C 176.570 - 42 T N 108.659 - 42 T HN 8.872 - 42 T CA 61.114 - 42 T HA 4.392 - 42 T CB 69.997 - 42 T C 174.732 - 43 A N 126.352 - 43 A HN 7.992 - 43 A CA 50.637 - 43 A HA 4.776 - 43 A CB 22.001 - 43 A C 175.465 - 44 A N 121.296 - 44 A HN 8.838 - 44 A CA 52.791 - 44 A HA 4.054 - 44 A CB 19.034 - 44 A C 176.983 - 45 G N 107.909 - 45 G HN 8.536 - 45 G CA 44.188 - 45 G HA2 3.993 - 45 G HA3 4.906 - 45 G C 173.472 - 46 V N 123.160 - 46 V HN 8.824 - 46 V CA 63.687 - 46 V HA 4.057 - 46 V CB 31.526 - 46 V C 175.827 - 47 V N 127.049 - 47 V HN 9.267 - 47 V CA 64.046 - 47 V HA 4.269 - 47 V CB 34.610 - 47 V C 174.807 - 48 V N 116.269 - 48 V HN 7.507 - 48 V CA 58.055 - 48 V HA 5.644 - 48 V CB 33.688 - 48 V C 171.154 - 49 E N 123.181 - 49 E HN 8.522 - 49 E CA 54.317 - 49 E HA 5.692 - 49 E CB 32.698 - 49 E CG 34.176 - 49 E C 175.176 - 50 G N 108.438 - 50 G HN 10.068 - 50 G CA 46.803 - 50 G HA2 4.077 - 50 G HA3 5.247 - 50 G C 171.139 - 51 T N 113.908 - 51 T HN 8.125 - 51 T CA 58.062 - 51 T HA 5.072 - 51 T CB 69.980 - 51 T C 171.758 - 52 N N 122.325 - 52 N HN 7.265 - 52 N CA 51.611 - 52 N HA 4.801 - 52 N CB 38.196 - 52 N C 175.981 - 53 N N 115.531 - 53 N HN 9.282 - 53 N CA 55.470 - 53 N HA 3.770 - 53 N CB 38.274 - 53 N C 173.679 - 54 T N 111.469 - 54 T HN 7.556 - 54 T CA 62.851 - 54 T HA 4.560 - 54 T CB 70.240 - 54 T C 173.997 - 55 D N 120.667 - 55 D HN 8.125 - 55 D CA 53.319 - 55 D HA 5.081 - 55 D CB 41.225 - 55 D C 175.165 - 56 R N 117.651 - 56 R HN 7.440 - 56 R CA 56.666 - 56 R HA 4.682 - 56 R CB 31.233 - 56 R C 173.297 - 57 W N 132.876 - 57 W HN 8.944 - 57 W CA 58.981 - 57 W HA 4.560 - 57 W CB 32.725 - 57 W C 172.956 - 58 L N 124.402 - 58 L HN 9.328 - 58 L CA 53.394 - 58 L HA 5.583 - 58 L CB 45.582 - 58 L CG 26.942 - 58 L C 173.596 - 59 A N 128.155 - 59 A HN 9.649 - 59 A CA 50.775 - 59 A HA 5.499 - 59 A CB 23.736 - 59 A C 175.413 - 60 T N 117.157 - 60 T HN 8.581 - 60 T CA 61.931 - 60 T HA 5.570 - 60 T CB 70.510 - 60 T C 173.741 - 61 I N 126.414 - 61 I HN 9.386 - 61 I CA 59.235 - 61 I HA 4.540 - 61 I CB 40.897 - 61 I C 173.276 - 62 L N 127.254 - 62 L HN 8.989 - 62 L CA 53.340 - 62 L HA 5.061 - 62 L CB 43.763 - 62 L CG 26.600 - 62 L C 175.496 - 63 V N 130.657 - 63 V HN 9.600 - 63 V CA 61.968 - 63 V HA 4.099 - 63 V CB 34.526 - 63 V C 173.048 - 64 E N 131.889 - 64 E HN 10.967 - 64 E CA 55.223 - 64 E HA 4.099 - 64 E CB 25.180 - 65 P CA 62.517 - 65 P CB 31.206 - 65 P C 176.797 - 66 N N 118.155 - 66 N HN 8.293 - 66 N CA 53.490 - 66 N HA 4.055 - 66 N CB 37.189 - 66 N C 173.699 - 67 V N 122.027 - 67 V HN 8.475 - 67 V CA 61.249 - 67 V HA 4.248 - 67 V CB 34.689 - 67 V C 177.385 - 68 T N 125.364 - 68 T HN 8.496 - 68 T CA 62.631 - 68 T HA 4.130 - 68 T CB 68.913 - 68 T C 173.607 - 69 S HN 7.930 - 69 S N 113.638 - 69 S CA 59.028 - 69 S HA 4.758 - 69 S CB 63.331 - 69 S C 174.959 - 70 E N 125.837 - 70 E HN 9.055 - 70 E CA 54.996 - 70 E HA 4.661 - 70 E CB 32.190 - 70 E C 174.339 - 71 T HN 8.912 - 71 T N 120.993 - 71 T CA 62.409 - 71 T HA 4.728 - 71 T CB 68.719 - 71 T C 174.174 - 72 R N 129.264 - 72 R HN 8.805 - 72 R CA 55.121 - 72 R HA 4.570 - 72 R CB 33.737 - 72 R C 173.532 - 73 S N 114.987 - 73 S HN 7.974 - 73 S CA 56.527 - 73 S HA 5.262 - 73 S CB 64.464 - 73 S C 173.793 - 74 Y N 123.670 - 74 Y HN 8.990 - 74 Y CA 56.295 - 74 Y HA 4.663 - 74 Y CB 42.437 - 74 Y C 174.732 - 75 T N 121.020 - 75 T HN 8.884 - 75 T CA 62.149 - 75 T HA 4.558 - 75 T CB 67.704 - 75 T C 173.607 - 76 L N 129.407 - 76 L HN 8.741 - 76 L CA 52.759 - 76 L HA 4.813 - 76 L CB 43.534 - 76 L CG 25.908 - 76 L C 176.838 - 77 F N 129.264 - 77 F HN 10.586 - 77 F CA 58.868 - 77 F HA 4.266 - 77 F CB 36.154 - 77 F C 177.829 - 78 G N 104.045 - 78 G HN 8.740 - 78 G CA 45.626 - 78 G HA2 3.607 - 78 G HA3 4.314 - 78 G C 174.196 - 79 T HN 8.060 - 79 T N 118.515 - 79 T CA 60.876 - 79 T HA 4.673 - 79 T CB 71.461 - 79 T C 172.677 - 80 Q N 126.666 - 80 Q HN 8.742 - 80 Q CA 56.767 - 80 Q HA 4.543 - 80 Q CB 28.691 - 80 Q CG 34.521 - 80 Q C 175.382 - 81 E N 126.766 - 81 E HN 9.339 - 81 E CA 53.957 - 81 E HA 4.962 - 81 E CB 31.984 - 81 E C 175.558 - 82 Q N 121.247 - 82 Q HN 8.793 - 82 Q CA 54.443 - 82 Q HA 5.191 - 82 Q CB 29.490 - 82 Q CG 33.828 - 82 Q C 175.888 - 83 I N 125.362 - 83 I HN 9.123 - 83 I CA 59.336 - 83 I HA 4.470 - 83 I CB 40.386 - 83 I C 174.866 - 84 T N 126.182 - 84 T HN 8.951 - 84 T CA 62.977 - 84 T HA 4.898 - 84 T CB 68.536 - 84 T C 173.968 - 85 I N 123.924 - 85 I HN 9.131 - 85 I CA 57.591 - 85 I HA 4.926 - 85 I CB 43.290 - 85 I C 173.803 - 86 A N 117.886 - 86 A HN 7.391 - 86 A CA 51.497 - 86 A HA 4.157 - 86 A CB 22.496 - 86 A C 176.466 - 87 N N 115.802 - 87 N HN 9.530 - 87 N CA 52.919 - 87 N HA 4.806 - 87 N CB 38.790 - 87 N C 173.431 - 88 A N 127.503 - 88 A HN 8.819 - 88 A CA 52.430 - 88 A HA 4.275 - 88 A CB 18.548 - 88 A C 178.717 - 89 S N 111.994 - 89 S HN 7.480 - 89 S CA 58.220 - 89 S HA 4.251 - 89 S CB 63.670 - 89 S C 175.991 - 90 Q N 123.154 - 90 Q HN 8.941 - 90 Q CA 56.535 - 90 Q HA 4.232 - 90 Q CB 29.286 - 90 Q CG 34.173 - 90 Q C 177.251 - 91 T N 105.500 - 91 T HN 7.914 - 91 T CA 61.240 - 91 T HA 4.543 - 91 T CB 70.739 - 91 T C 174.567 - 92 Q N 121.093 - 92 Q HN 8.652 - 92 Q CA 55.715 - 92 Q HA 4.791 - 92 Q CB 31.735 - 92 Q C 175.744 - 93 W N 124.533 - 93 W HN 8.751 - 93 W CA 57.823 - 93 W HA 3.962 - 93 W CB 29.267 - 93 W C 174.794 - 94 K N 124.269 - 94 K HN 9.418 - 94 K CA 55.465 - 94 K HA 5.276 - 94 K CB 37.649 - 94 K C 174.639 - 95 F N 125.326 - 95 F HN 9.765 - 95 F CA 56.476 - 95 F HA 5.525 - 95 F CB 40.549 - 95 F C 176.528 - 96 I N 126.958 - 96 I HN 9.717 - 96 I CA 60.673 - 96 I HA 4.432 - 96 I CB 41.931 - 96 I C 174.794 - 97 D N 127.775 - 97 D HN 7.954 - 97 D CA 52.904 - 97 D HA 5.702 - 97 D CB 41.058 - 97 D C 175.465 - 98 V N 118.995 - 98 V HN 9.933 - 98 V CA 58.888 - 98 V HA 5.618 - 98 V CB 32.575 - 98 V C 175.299 - 99 V HN 9.026 - 99 V N 122.630 - 99 V CA 59.590 - 99 V HA 5.870 - 99 V CB 36.993 - 99 V C 176.538 - 100 K N 125.364 - 100 K HN 9.086 - 100 K CA 54.555 - 100 K HA 5.186 - 100 K CB 35.819 - 100 K C 176.229 - 101 T N 109.829 - 101 T HN 9.062 - 101 T CA 60.757 - 101 T HA 4.930 - 101 T CB 69.665 - 101 T C 173.844 - 102 T N 110.764 - 102 T HN 7.140 - 102 T CA 59.466 - 102 T HA 4.534 - 102 T CB 71.736 - 102 T C 174.629 - 103 Q N 122.605 - 103 Q HN 8.577 - 103 Q CA 58.995 - 103 Q HA 4.231 - 103 Q CB 27.934 - 103 Q CG 35.210 - 103 Q C 176.466 - 105 G N 108.724 - 105 G HN 7.058 - 105 G CA 44.634 - 105 G HA2 3.580 - 105 G HA3 3.964 - 105 G C 172.089 - 106 S N 113.073 - 106 S HN 8.172 - 106 S CA 57.136 - 106 S HA 4.599 - 106 S CB 64.773 - 106 S C 175.186 - 107 Y N 121.778 - 107 Y HN 9.014 - 107 Y CA 59.117 - 107 Y HA 4.810 - 107 Y CB 39.677 - 107 Y C 177.838 - 108 S N 119.038 - 108 S HN 9.142 - 108 S CA 57.594 - 108 S HA 4.907 - 108 S CB 66.014 - 108 S C 172.626 - 109 Q N 120.933 - 109 Q HN 8.509 - 109 Q CA 55.264 - 109 Q HA 5.399 - 109 Q CB 29.431 - 109 Q C 175.692 - 110 Y N 122.675 - 110 Y HN 9.744 - 110 Y CA 57.118 - 110 Y HA 4.931 - 110 Y CB 43.392 - 110 Y C 176.436 - 111 G N 110.622 - 111 G HN 9.155 - 111 G CA 42.612 - 111 G HA2 4.817 - 111 G HA3 5.013 - 112 P CA 64.031 - 112 P HA 5.432 - 112 P CB 36.434 - 112 P C 176.239 - 113 L N 117.993 - 113 L HN 8.584 - 113 L CA 55.014 - 113 L HA 5.573 - 113 L CB 43.965 - 113 L CG 26.944 - 113 L C 176.452 - 114 Q N 129.135 - 114 Q HN 9.723 - 114 Q CA 54.777 - 114 Q HA 5.435 - 114 Q CB 29.244 - 114 Q CG 33.828 - 114 Q C 175.042 - 115 S N 118.524 - 115 S HN 9.407 - 115 S CA 56.637 - 115 S HA 5.515 - 115 S CB 66.973 - 115 S C 174.814 - 116 T N 126.141 - 116 T HN 8.390 - 116 T CA 66.140 - 116 T HA 5.006 - 116 T CB 67.235 - 116 T C 175.339 - 117 P CA 64.293 - 117 P CB 31.559 - 117 P C 175.351 - 118 K N 110.556 - 118 K HN 8.251 - 118 K CA 57.237 - 118 K HA 3.339 - 118 K CB 29.069 - 118 K CG 23.842 - 118 K C 173.947 - 119 L N 116.075 - 119 L HN 7.123 - 119 L CA 53.136 - 119 L HA 5.458 - 119 L CB 45.106 - 119 L C 175.052 - 120 Y N 121.831 - 120 Y HN 8.327 - 120 Y CA 56.066 - 120 Y HA 4.205 - 120 Y CB 43.369 - 120 Y C 172.398 - 121 A N 123.446 - 121 A HN 6.577 - 121 A CA 51.620 - 121 A HA 6.180 - 121 A CB 24.002 - 121 A C 174.897 - 122 V N 116.013 - 122 V HN 8.583 - 122 V CA 58.969 - 122 V HA 5.875 - 122 V CB 36.140 - 122 V C 174.071 - 123 M N 125.377 - 123 M HN 8.673 - 123 M CA 54.794 - 123 M HA 4.704 - 123 M CG 34.185 - 123 M C 174.845 - 124 K N 127.493 - 124 K HN 9.227 - 124 K CA 54.761 - 124 K HA 5.039 - 124 K CB 32.693 - 124 K C 174.814 - 125 H N 125.103 - 125 H HN 9.209 - 125 H CA 56.355 - 125 H HA 5.075 - 125 H CB 30.961 - 125 H C 173.555 - 126 N N 125.798 - 126 N HN 9.290 - 126 N CA 52.653 - 126 N HA 3.834 - 126 N CB 37.065 - 126 N C 173.865 - 127 G HN 8.173 - 127 G CA 46.475 - 127 G HA2 3.359 - 127 G HA3 3.865 - 127 G C 173.514 - 128 K N 119.267 - 128 K HN 7.415 - 128 K CA 54.188 - 128 K HA 5.066 - 128 K CB 37.295 - 128 K C 174.970 - 129 I N 118.793 - 129 I HN 8.198 - 129 I CA 59.585 - 129 I HA 5.159 - 129 I CB 39.184 - 129 I C 175.992 - 130 Y N 128.723 - 130 Y HN 10.076 - 130 Y CA 56.894 - 130 Y HA 5.432 - 130 Y CB 42.666 - 130 Y C 175.820 - 131 T N 109.276 - 131 T HN 8.942 - 131 T CA 59.581 - 131 T HA 5.457 - 131 T CB 72.748 - 131 T C 173.473 - 132 Y N 117.435 - 132 Y HN 7.470 - 132 Y CA 59.190 - 132 Y HA 5.007 - 132 Y CB 41.404 - 132 Y C 175.516 - 133 N N 118.234 - 133 N HN 9.094 - 133 N CA 52.902 - 133 N HA 4.919 - 133 N CB 43.625 - 133 N C 172.652 - 134 G N 107.912 - 134 G HN 8.052 - 134 G CA 44.882 - 134 G HA2 3.869 - 134 G HA3 3.831 - 134 G C 173.146 - 135 E N 125.347 - 135 E HN 8.981 - 135 E CA 53.830 - 135 E HA 5.689 - 135 E CB 31.973 - 135 E CG 35.894 - 135 E C 177.086 - 136 T N 119.617 - 136 T HN 9.040 - 136 T CA 61.349 - 136 T HA 4.667 - 136 T CB 67.296 - 136 T C 172.543 - 137 P CA 63.209 - 137 P HA 4.949 - 137 P CB 30.620 - 137 P C 173.266 - 138 N N 122.055 - 138 N HN 9.129 - 138 N CA 52.385 - 138 N HA 5.470 - 138 N CB 40.196 - 138 N C 176.521 - 139 V N 117.060 - 139 V HN 8.750 - 139 V CA 63.515 - 139 V HA 4.493 - 139 V CB 32.998 - 139 V C 176.425 - 140 T N 112.010 - 140 T HN 8.632 - 140 T CA 59.689 - 140 T HA 4.758 - 140 T CB 71.383 - 140 T C 173.286 - 141 T N 107.906 - 141 T HN 8.066 - 141 T CA 59.714 - 141 T HA 5.092 - 141 T CB 72.995 - 141 T C 174.133 - 142 K N 119.561 - 142 K HN 9.169 - 142 K CA 54.075 - 142 K HA 4.670 - 142 K CB 35.430 - 142 K C 172.925 - 143 Y N 113.082 - 143 Y HN 7.530 - 143 Y HA 5.494 - 143 Y CB 40.518 - 143 Y C 174.559 - 143 Y CA 54.903 - 144 Y N 116.775 - 144 Y HN 8.918 - 144 Y CA 55.249 - 144 Y HA 4.706 - 144 Y CB 39.869 - 144 Y C 178.221 - 145 S CA 60.734 - 145 S HA 4.365 - 145 S CB 62.553 - 145 S C 174.360 - 146 T N 125.197 - 146 T CA 61.456 - 146 T HA 4.966 - 146 T CB 72.699 - 146 T C 172.471 - 146 T HN 8.831 - 147 T N 126.414 - 147 T HN 8.766 - 147 T CA 63.158 - 147 T HA 4.569 - 147 T CB 67.502 - 147 T C 174.979 - 148 N N 123.149 - 148 N HN 9.431 - 148 N CA 54.116 - 148 N HA 4.009 - 148 N CB 36.458 - 148 N C 177.705 - 149 Y N 117.520 - 149 Y HN 8.130 - 149 Y CA 60.240 - 149 Y HA 3.784 - 149 Y CB 37.364 - 149 Y C 174.357 - 150 D N 117.707 - 150 D HN 8.117 - 150 D CA 54.785 - 150 D HA 3.211 - 150 D CB 38.421 - 150 D C 177.541 - 151 S N 115.803 - 151 S HN 7.749 - 151 S CA 57.769 - 151 S HA 4.468 - 151 S CB 64.023 - 151 S C 174.331 - 152 V N 120.391 - 152 V HN 6.723 - 152 V CA 63.685 - 152 V HA 3.619 - 152 V CB 31.712 - 152 V C 175.475 - 153 N N 128.617 - 153 N HN 8.506 - 153 N CA 52.219 - 153 N HA 5.005 - 153 N CB 39.944 - 153 N C 174.701 - 154 M N 119.288 - 154 M HN 8.939 - 154 M CA 53.734 - 154 M HA 5.599 - 154 M CB 36.029 - 154 M CG 31.880 - 154 M C 174.690 - 155 T HN 9.344 - 155 T N 118.892 - 155 T CA 61.349 - 155 T HA 4.933 - 155 T CB 69.969 - 155 T C 172.849 - 156 A N 127.507 - 156 A HN 8.352 - 156 A CA 50.449 - 156 A HA 4.692 - 156 A CB 21.768 - 156 A C 176.931 - 157 F N 119.935 - 157 F HN 8.380 - 157 F CA 58.007 - 157 F HA 4.734 - 157 F CB 38.004 - 157 F C 173.751 - 158 C N 116.096 - 158 C HN 7.986 - 158 C CA 54.197 - 158 C HA 5.027 - 158 C CB 32.169 - 158 C C 170.519 - 159 D N 118.827 - 159 D HN 8.210 - 159 D CA 54.426 - 159 D HA 5.193 - 159 D CB 41.438 - 159 D C 176.188 - 160 F N 113.339 - 160 F HN 8.323 - 160 F CA 55.136 - 160 F HA 6.109 - 160 F CB 43.126 - 160 F C 172.553 - 161 Y N 118.524 - 161 Y HN 9.847 - 161 Y CA 55.477 - 161 Y HA 5.556 - 161 Y CB 42.592 - 161 Y C 175.413 - 162 I N 120.972 - 162 I HN 9.312 - 162 I CA 59.340 - 162 I HA 5.804 - 162 I CB 39.643 - 162 I C 176.703 - 163 I N 128.319 - 163 I HN 9.576 - 163 I CA 58.222 - 163 I HA 5.300 - 163 I CB 43.858 - 163 I C 173.390 - 164 P CA 63.171 - 164 P HA 4.057 - 164 P CB 32.212 - 164 P C 177.808 - 165 R N 121.988 - 165 R HN 8.036 - 165 R CA 59.700 - 165 R HA 3.818 - 165 R CB 29.075 - 165 R C 178.242 - 166 E N 119.569 - 166 E HN 9.438 - 166 E CA 59.219 - 166 E HA 4.075 - 166 E CB 28.750 - 166 E CG 36.932 - 166 E C 177.499 - 167 E N 118.047 - 167 E HN 7.951 - 167 E CA 54.146 - 167 E HA 4.859 - 167 E CB 27.756 - 167 E CG 34.862 - 167 E C 176.621 - 168 E N 122.608 - 168 E HN 7.806 - 168 E CA 60.058 - 168 E HA 3.619 - 168 E CB 30.228 - 168 E CG 26.597 - 168 E C 176.838 - 169 S N 113.354 - 169 S HN 9.006 - 169 S CA 61.692 - 169 S HA 3.853 - 169 S CB 62.019 - 169 S C 174.752 - 170 T N 121.241 - 170 T HN 7.568 - 170 T CA 65.560 - 170 T HA 3.678 - 170 T CB 67.920 - 170 T C 173.679 - 171 C N 121.245 - 171 C HN 7.193 - 171 C CA 62.776 - 171 C HA 3.437 - 171 C CB 25.734 - 171 C C 175.392 - 172 T N 115.571 - 172 T HN 8.837 - 172 T CA 65.594 - 172 T HA 3.180 - 172 T CB 68.738 - 172 T C 174.360 - 173 E N 121.498 - 173 E HN 7.287 - 173 E CA 59.047 - 173 E HA 4.071 - 173 E CB 28.008 - 173 E CG 34.173 - 173 E C 178.810 - 174 Y N 120.136 - 174 Y HN 7.698 - 174 Y CA 56.186 - 174 Y HA 4.756 - 174 Y CB 35.387 - 174 Y C 178.936 - 175 I N 120.439 - 175 I HN 8.473 - 175 I CA 62.172 - 175 I HA 3.287 - 175 I CB 33.689 - 175 I C 178.066 - 176 N N 113.114 - 176 N HN 8.124 - 176 N CA 55.852 - 176 N HA 4.560 - 176 N CB 39.883 - 176 N C 177.083 - 177 N N 113.705 - 177 N HN 8.387 - 177 N CA 54.078 - 177 N HA 5.007 - 177 N CB 42.132 - 177 N C 176.240 - -S2 -23 0.869557234944 P -24 0.84219702602 Y -25 0.815721822285 Q -26 0.817267359045 P -27 0.850541105693 T -28 0.880746495142 T -29 0.887920418185 F -30 0.864411713508 N -32 0.815932099987 P -33 0.823305980178 V -34 0.846948292847 D -35 0.858151045727 Y -36 0.874251668163 W -37 0.895567206058 M -38 0.907743356398 L -39 0.896326390311 L -40 0.853652715674 A -41 0.814012080542 P -42 0.78167148635 T -43 0.784110683924 A -44 0.771240365695 A -45 0.781902521472 G -46 0.81283215365 V -47 0.875934406286 V -48 0.926304047393 V -49 0.926229638233 E -50 0.912450924025 G -51 0.89864704828 T -52 0.87231749177 N -53 0.849194546549 N -54 0.805039411414 T -55 0.806347205774 D -56 0.832137094964 R -57 0.891774901436 W -58 0.925065786286 L -59 0.929149443759 A -60 0.91763367713 T -61 0.903710450827 I -62 0.894243783867 L -63 0.888388600022 V -64 0.88117856048 E -65 0.854010757914 P -66 0.828985611768 N -67 0.793309846998 V -68 0.787269808843 T -69 0.781219073614 S -70 0.806392914051 E -71 0.825407538828 T -72 0.848652640169 R -73 0.846005000121 S -74 0.839991567524 Y -75 0.842701898418 T -76 0.849744631405 L -77 0.853642202143 F -78 0.827199997563 G -79 0.821106503086 T -80 0.815254161845 Q -81 0.84138686697 E -82 0.849871521517 Q -83 0.872215170183 I -84 0.882659746565 T -85 0.889351851653 I -86 0.843519801354 A -87 0.776027702798 N -88 0.703517362974 A -89 0.681610192462 S -90 0.67918630645 Q -91 0.717293485655 T -92 0.764126648339 Q -93 0.833019323306 W -94 0.881024162865 K -95 0.894581536059 F -96 0.897318862874 I -97 0.905946810129 D -98 0.920576027732 V -99 0.920248817704 V -100 0.893717144848 K -101 0.854356887972 T -102 0.81839459767 T -103 0.798133291736 Q -105 0.77861861902 G -106 0.779678930272 S -107 0.798624252166 Y -108 0.823951752945 S -109 0.845757275965 Q -110 0.856599509035 Y -111 0.869630223846 G -112 0.885618917092 P -113 0.898432001812 L -114 0.912493730861 Q -115 0.917435703666 S -116 0.924337559215 T -117 0.922332767216 P -118 0.922052022319 K -119 0.92468545213 L -120 0.931866815397 Y -121 0.937742112342 A -122 0.930591335355 V -123 0.894978700177 M -124 0.877500859738 K -125 0.853620226831 H -126 0.864713032179 N -127 0.858271681768 G -128 0.876675883199 K -129 0.885880242809 I -130 0.89682955575 Y -131 0.892105398821 T -132 0.84878566254 Y -133 0.834074210379 N -134 0.816674091152 G -135 0.851764554272 E -136 0.855063801047 T -137 0.861522881728 P -138 0.842303045601 N -139 0.839776434705 V -140 0.855464988733 T -141 0.884279410392 T -142 0.908194413439 K -143 0.90984618251 Y -144 0.899070376245 Y -145 0.882677105994 S -146 0.878807061648 T -147 0.87675288537 T -148 0.891331926493 N -149 0.887136257724 Y -150 0.878872725066 D -151 0.812652396267 S -152 0.808920867095 V -153 0.814620050622 N -154 0.870924824751 M -155 0.850739223622 T -156 0.84969537047 A -157 0.850437873177 F -158 0.893690367527 C -159 0.913553017407 D -160 0.934822990998 F -161 0.934335224208 Y -162 0.926213940794 I -163 0.903162096088 I -164 0.877350109677 P -165 0.866896638457 R -166 0.868993069331 E -167 0.879310092003 E -168 0.890915485085 E -169 0.902791808052 S -170 0.916678315887 T -171 0.920424999451 C -172 0.915734001441 T -173 0.905090896693 E -174 0.894353319175 Y -175 0.878760237523 I -176 0.859656425241 N -177 0.84699012327 N - -pH -7.00 diff --git a/train_model/shifts/5314.tab b/train_model/shifts/5314.tab deleted file mode 100644 index 191689c..0000000 --- a/train_model/shifts/5314.tab +++ /dev/null @@ -1,690 +0,0 @@ -REMARK 10 I HN 8.040 26.913 14.310 -REMARK 10 I HA 4.260 26.913 14.310 -REMARK 10 I CA 62.665 26.913 14.310 -REMARK 10 I CB 38.704 26.913 14.310 -REMARK 10 I N 119.610 26.913 14.310 -REMARK 11 H HN 8.360 24.287 14.310 -REMARK 11 H HA 4.540 24.287 14.310 -REMARK 11 H CA 58.295 24.287 14.310 -REMARK 11 H CB 27.444 24.287 14.310 -REMARK 11 H N 118.270 24.287 14.310 -REMARK 12 R HN 8.590 23.000 14.310 -REMARK 12 R HA 4.540 23.000 14.310 -REMARK 12 R CA 58.565 23.000 14.310 -REMARK 12 R CB 27.444 23.000 14.310 -REMARK 12 R N 117.600 23.000 14.310 -REMARK 19 H HN 7.990 27.207 14.310 -REMARK 19 H HA 4.730 27.207 14.310 -REMARK 19 H CA 54.465 27.207 14.310 -REMARK 19 H CB 29.704 27.207 14.310 -REMARK 19 H N 120.950 27.207 14.310 -REMARK 20 K HN 9.280 27.933 14.310 -REMARK 20 K HA 3.980 27.933 14.310 -REMARK 20 K CA 57.205 27.933 14.310 -REMARK 20 K CB 34.204 27.933 14.310 -REMARK 20 K N 123.800 27.933 14.310 -REMARK 47 S HN 8.090 23.137 14.310 -REMARK 47 S HA 4.730 23.137 14.310 -REMARK 47 S CA 59.115 23.137 14.310 -REMARK 47 S CB 64.014 23.137 14.310 -REMARK 47 S N 114.190 23.137 14.310 -REMARK 48 N HN 7.590 29.607 14.310 -REMARK 48 N HA 5.200 29.607 14.310 -REMARK 48 N CA 50.905 29.607 14.310 -REMARK 48 N CB 39.994 29.607 14.310 -REMARK 48 N N 119.730 29.607 14.310 -REMARK 49 P HA 4.540 31.307 14.310 -REMARK 49 P CA 64.315 31.307 14.310 -REMARK 49 P CB 32.514 31.307 14.310 -REMARK 50 K HN 8.260 27.630 14.310 -REMARK 50 K HA 4.160 27.630 14.310 -REMARK 50 K CA 56.655 27.630 14.310 -REMARK 50 K CB 31.944 27.630 14.310 -REMARK 50 K N 116.150 27.630 14.310 -REMARK 72 D HN 8.880 23.060 14.310 -REMARK 72 D HA 4.730 23.060 14.310 -REMARK 72 D CA 54.195 23.060 14.310 -REMARK 72 D CB 43.204 23.060 14.310 -REMARK 72 D N 124.440 23.060 14.310 -REMARK 73 D HN 9.060 23.110 14.310 -REMARK 73 D HA 4.260 23.110 14.310 -REMARK 73 D CA 55.015 23.110 14.310 -REMARK 73 D CB 39.254 23.110 14.310 -REMARK 73 D N 126.970 23.110 14.310 -REMARK 74 G HN 8.660 23.437 14.310 -REMARK 74 G HA2 3.600 23.437 14.310 -REMARK 74 G HA3 4.160 23.437 14.310 -REMARK 74 G CA 44.895 23.437 14.310 -REMARK 74 G N 105.000 23.437 14.310 -REMARK 75 E HN 7.740 23.203 14.310 -REMARK 75 E HA 4.450 23.203 14.310 -REMARK 75 E CA 54.465 23.203 14.310 -REMARK 75 E CB 31.944 23.203 14.310 -REMARK 75 E N 121.540 23.203 14.310 - -DATA SEQUENCE GSSSATNMAI HRSQPWFHHK ISRDEAQRLI IQQGLVDGVF LVRDSQSNPK -DATA SEQUENCE TFVLSMSHGQ KIKHFQIIPV EDDGEMFHTL DDGHTRFTDL IQLVEFYQLN -DATA SEQUENCE KGVLPCKLKH YCARIAL -DATA SEQUENCE KGVLPCKLKH YCARIAL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 G CA 43.525 - 2 S HN 8.650 - 2 S HA 4.170 - 2 S CA 58.565 - 2 S CB 64.164 - 2 S N 116.730 - 3 S HN 8.520 - 3 S HA 4.730 - 3 S CA 58.565 - 3 S CB 64.444 - 3 S N 118.260 - 4 S HN 8.340 - 4 S HA 4.720 - 4 S CA 58.295 - 4 S CB 63.824 - 4 S N 118.830 - 5 A HN 8.360 - 5 A HA 4.730 - 5 A CA 53.095 - 5 A CB 19.204 - 5 A N 126.450 - 6 T HN 8.080 - 6 T HA 4.450 - 6 T CA 62.405 - 6 T CB 70.204 - 6 T N 112.830 - 7 N HN 8.360 - 7 N HA 4.720 - 7 N CA 53.645 - 7 N CB 38.944 - 7 N N 119.610 - 8 M HN 8.260 - 8 M HA 4.450 - 8 M CA 55.825 - 8 M CB 32.584 - 8 M N 121.020 - 9 A HN 8.210 - 9 A HA 4.730 - 9 A CA 52.545 - 9 A CB 19.204 - 9 A N 123.700 - 13 S HN 8.410 - 13 S HA 4.540 - 13 S CA 59.105 - 13 S CB 63.464 - 13 S N 117.100 - 14 Q HN 8.100 - 14 Q HA 3.980 - 14 Q CA 55.555 - 14 Q CB 29.144 - 14 Q N 121.900 - 15 P CA 63.305 - 15 P CB 34.204 - 16 W HN 8.430 - 16 W HA 5.380 - 16 W CA 58.845 - 16 W CB 27.444 - 16 W N 120.680 - 17 F HN 10.590 - 17 F HA 4.070 - 17 F CA 55.555 - 17 F CB 38.694 - 17 F N 122.340 - 18 H HN 8.280 - 18 H HA 4.730 - 18 H CA 52.275 - 18 H CB 28.564 - 18 H N 122.340 - 21 I HN 7.400 - 21 I HA 4.730 - 21 I CA 59.935 - 21 I CB 37.574 - 21 I N 114.710 - 22 S HN 8.710 - 22 S HA 4.450 - 22 S CA 56.655 - 22 S CB 63.184 - 22 S N 119.790 - 23 R HN 8.870 - 23 R HA 4.260 - 23 R CA 60.205 - 23 R CB 29.404 - 23 R N 121.120 - 24 D HN 8.290 - 24 D HA 4.260 - 24 D CA 57.475 - 24 D CB 40.944 - 24 D N 118.380 - 25 E HN 8.000 - 25 E HA 3.880 - 25 E CA 58.575 - 25 E CB 30.254 - 25 E N 122.460 - 26 A HN 8.410 - 26 A HA 3.790 - 26 A CA 55.015 - 26 A CB 17.894 - 26 A N 121.120 - 27 Q HN 8.020 - 27 Q HA 3.790 - 27 Q CA 60.205 - 27 Q CB 27.444 - 27 Q N 114.580 - 28 R HN 7.920 - 28 R HA 3.790 - 28 R CA 60.205 - 28 R CB 29.704 - 28 R N 119.860 - 29 L HN 8.190 - 29 L HA 3.880 - 29 L CA 58.025 - 29 L CB 44.904 - 29 L N 120.140 - 30 I HN 7.730 - 30 I HA 3.510 - 30 I CA 65.405 - 30 I CB 38.704 - 30 I N 119.500 - 31 I HN 8.560 - 31 I HA 4.060 - 31 I CA 59.935 - 31 I CB 37.574 - 31 I N 114.710 - 32 Q HN 8.120 - 32 Q HA 3.980 - 32 Q CA 58.295 - 32 Q CB 28.014 - 32 Q N 119.790 - 33 Q HN 7.450 - 33 Q HA 4.260 - 33 Q CA 56.375 - 33 Q CB 29.134 - 33 Q N 117.250 - 34 G HN 7.980 - 34 G HA2 3.600 - 34 G HA3 4.260 - 34 G CA 45.165 - 34 G N 107.390 - 35 L HN 7.920 - 35 L HA 3.790 - 35 L CA 55.285 - 35 L CB 40.374 - 35 L N 119.010 - 36 V HN 7.110 - 36 V HA 3.880 - 36 V CA 61.575 - 36 V CB 32.514 - 36 V N 122.460 - 37 D HN 8.860 - 37 D HA 4.450 - 37 D CA 56.105 - 37 D CB 39.824 - 37 D N 127.580 - 38 G HN 9.190 - 38 G HA2 3.410 - 38 G HA3 3.980 - 38 G CA 45.985 - 38 G N 110.050 - 39 V HN 7.740 - 39 V HA 5.010 - 39 V CA 63.485 - 39 V CB 32.604 - 39 V N 123.240 - 40 F HN 8.120 - 40 F HA 6.130 - 40 F CA 55.825 - 40 F CB 39.824 - 40 F N 120.990 - 41 L HN 9.220 - 41 L HA 4.730 - 41 L CA 55.005 - 41 L CB 42.064 - 41 L N 114.970 - 42 V HN 9.240 - 42 V HA 5.480 - 42 V CA 61.025 - 42 V CB 33.854 - 42 V N 120.780 - 43 R HN 9.260 - 43 R HA 5.200 - 43 R CA 52.825 - 43 R CB 27.444 - 43 R N 123.160 - 44 D HN 8.300 - 44 D HA 4.730 - 44 D CA 53.645 - 44 D CB 41.514 - 44 D N 120.010 - 45 S HN 8.230 - 45 S HA 4.450 - 45 S CA 57.475 - 45 S CB 64.014 - 45 S N 113.310 - 46 Q HN 8.840 - 46 Q HA 5.010 - 46 Q CA 57.205 - 46 Q CB 29.134 - 46 Q N 122.950 - 51 T HN 7.580 - 51 T HA 4.730 - 51 T CA 61.855 - 51 T CB 70.204 - 51 T N 112.990 - 52 F HN 8.590 - 52 F HA 5.290 - 52 F CA 56.105 - 52 F CB 39.254 - 52 F N 120.990 - 53 V HN 9.520 - 53 V HA 4.820 - 53 V CA 61.855 - 53 V CB 31.944 - 53 V N 119.730 - 54 L HN 9.410 - 54 L HA 5.480 - 54 L CA 53.915 - 54 L CB 44.324 - 54 L N 129.970 - 55 S HN 9.180 - 55 S HA 4.730 - 55 S CA 58.025 - 55 S CB 64.014 - 55 S N 125.830 - 56 M HN 9.220 - 56 M HA 6.040 - 56 M CA 54.195 - 56 M CB 30.034 - 56 M N 120.290 - 57 S HN 8.760 - 57 S HA 5.380 - 57 S CA 55.835 - 57 S CB 65.134 - 57 S N 112.990 - 58 H HN 8.810 - 58 H HA 4.630 - 58 H CA 58.295 - 58 H CB 29.384 - 58 H N 122.530 - 59 G HN 8.790 - 59 G HA2 3.320 - 59 G HA3 3.600 - 59 G CA 47.355 - 59 G N 119.730 - 60 Q HN 9.270 - 60 Q HA 3.410 - 60 Q CA 57.475 - 60 Q CB 26.324 - 60 Q N 110.680 - 61 K HN 7.590 - 61 K HA 4.450 - 61 K CA 53.645 - 61 K CB 31.944 - 61 K N 118.390 - 62 I HN 8.440 - 62 I HA 4.540 - 62 I CA 60.475 - 62 I CB 37.574 - 62 I N 121.340 - 63 K HN 9.200 - 63 K HA 4.450 - 63 K CA 53.645 - 63 K CB 31.944 - 63 K N 128.070 - 64 H HN 8.810 - 64 H HA 5.010 - 64 H CA 53.915 - 64 H CB 31.384 - 64 H N 122.530 - 65 F HN 8.790 - 65 F HA 5.010 - 65 F CA 55.555 - 65 F CB 39.594 - 65 F N 122.950 - 66 Q HN 9.410 - 66 Q HA 5.380 - 66 Q CA 55.285 - 66 Q CB 26.324 - 66 Q N 117.970 - 67 I HN 9.000 - 67 I HA 6.040 - 67 I CA 60.755 - 67 I CB 38.704 - 67 I N 114.960 - 68 I HN 9.060 - 68 I HA 5.380 - 68 I CA 58.845 - 68 I CB 39.344 - 68 I N 125.200 - 69 P HA 4.820 - 69 P CA 61.295 - 69 P CB 31.944 - 70 V HN 8.810 - 70 V HA 4.260 - 70 V CA 60.205 - 70 V CB 32.514 - 70 V N 120.990 - 71 E HN 8.480 - 71 E HA 5.200 - 71 E CA 55.015 - 71 E CB 31.384 - 71 E N 126.940 - 76 M HN 8.160 - 76 M HA 5.480 - 76 M CA 54.195 - 76 M CB 34.204 - 76 M N 121.100 - 77 F HN 9.890 - 77 F HA 4.820 - 77 F CA 56.925 - 77 F CB 42.074 - 77 F N 124.020 - 78 H HN 9.050 - 78 H HA 4.540 - 78 H CA 56.655 - 78 H CB 27.444 - 78 H N 124.270 - 79 T HN 9.380 - 79 T HA 4.540 - 79 T CA 60.755 - 79 T CB 71.324 - 79 T N 125.840 - 80 L HN 10.110 - 80 L HA 5.660 - 80 L CA 54.185 - 80 L CB 43.754 - 80 L N 125.310 - 81 D HN 8.780 - 81 D HA 5.010 - 81 D CA 51.735 - 81 D CB 44.884 - 81 D N 123.330 - 82 D HN 9.310 - 82 D HA 4.260 - 82 D CA 55.555 - 82 D CB 39.254 - 82 D N 117.250 - 83 G HN 8.370 - 83 G HA2 4.260 - 83 G HA3 4.260 - 83 G CA 44.895 - 83 G N 103.940 - 84 H HN 7.490 - 84 H HA 4.260 - 84 H CA 59.115 - 84 H CB 27.454 - 84 H N 122.840 - 85 T HN 10.580 - 85 T HA 4.260 - 85 T CA 62.405 - 85 T CB 69.634 - 85 T N 121.740 - 86 R HN 8.350 - 86 R HA 5.010 - 86 R CA 55.835 - 86 R CB 27.444 - 86 R N 119.560 - 87 F HN 8.820 - 87 F HA 5.290 - 87 F CA 57.205 - 87 F CB 38.134 - 87 F N 123.360 - 88 T HN 9.560 - 88 T HA 4.350 - 88 T CA 65.135 - 88 T CB 71.324 - 88 T N 117.400 - 89 D HN 7.600 - 89 D HA 4.730 - 89 D CA 53.345 - 89 D CB 39.254 - 89 D N 113.790 - 90 L HN 8.100 - 90 L HA 4.260 - 90 L CA 53.105 - 90 L CB 43.754 - 90 L N 120.950 - 91 I HN 8.020 - 91 I HA 3.790 - 91 I CA 62.105 - 91 I CB 39.344 - 91 I N 113.030 - 92 Q HN 8.230 - 92 Q HA 3.410 - 92 Q CA 57.725 - 92 Q CB 26.324 - 92 Q N 119.560 - 93 L HN 7.460 - 93 L HA 3.040 - 93 L CA 52.825 - 93 L CB 43.754 - 93 L N 120.950 - 94 V HN 7.730 - 94 V HA 4.450 - 94 V CA 63.545 - 94 V CB 32.514 - 94 V N 125.060 - 95 E HN 7.740 - 95 E HA 3.790 - 95 E CA 57.205 - 95 E CB 31.944 - 95 E N 118.940 - 96 F HN 7.190 - 96 F HA 4.160 - 96 F CA 57.475 - 96 F CB 38.134 - 96 F N 117.820 - 97 Y HN 7.710 - 97 Y HA 4.450 - 97 Y CA 58.015 - 97 Y CB 38.134 - 97 Y N 114.510 - 98 Q HN 8.380 - 98 Q HA 4.730 - 98 Q CA 56.655 - 98 Q CB 26.324 - 98 Q N 119.560 - 99 L HN 8.130 - 99 L HA 4.160 - 99 L CA 54.465 - 99 L CB 43.754 - 99 L N 120.440 - 100 N HN 8.460 - 100 N HA 4.540 - 100 N CA 54.205 - 100 N CB 39.994 - 100 N N 120.430 - 101 K HN 8.420 - 101 K HA 4.260 - 101 K CA 58.915 - 101 K CB 31.944 - 101 K N 121.230 - 102 G HN 8.330 - 102 G HA2 3.700 - 102 G HA3 3.980 - 102 G CA 47.355 - 102 G N 103.800 - 103 V HN 7.460 - 103 V HA 4.160 - 103 V CA 61.855 - 103 V CB 31.394 - 103 V N 118.920 - 104 L HN 8.230 - 104 L HA 4.450 - 104 L CA 55.835 - 104 L CB 43.754 - 104 L N 121.740 - 105 P HA 4.820 - 105 P CA 63.485 - 105 P CB 29.984 - 106 C HN 7.100 - 106 C HA 4.160 - 106 C CA 54.725 - 106 C CB 29.734 - 106 C N 110.110 - 107 K HN 7.780 - 107 K HA 3.980 - 107 K CA 56.655 - 107 K CB 29.704 - 107 K N 122.360 - 108 L HN 8.290 - 108 L HA 4.250 - 108 L CA 55.285 - 108 L CB 41.514 - 108 L N 118.360 - 109 K HN 8.370 - 109 K HA 3.600 - 109 K CA 57.725 - 109 K CB 29.144 - 109 K N 118.960 - 110 H HN 8.510 - 110 H HA 5.570 - 110 H CA 52.825 - 110 H CB 29.704 - 110 H N 126.420 - 111 Y HN 7.450 - 111 Y HA 5.290 - 111 Y CA 57.725 - 111 Y CB 39.254 - 111 Y N 123.660 - 112 C HN 8.180 - 112 C HA 4.730 - 112 C CA 58.375 - 112 C CB 32.504 - 112 C N 119.590 - 113 A HN 8.710 - 113 A HA 4.450 - 113 A CA 52.555 - 113 A CB 19.634 - 113 A N 131.010 - 114 R HN 8.500 - 114 R HA 4.070 - 114 R CA 56.375 - 114 R CB 26.894 - 114 R N 121.640 - 115 I HN 8.270 - 115 I HA 4.070 - 115 I CA 61.025 - 115 I CB 39.224 - 115 I N 124.030 - 116 A HN 8.270 - 116 A HA 4.350 - 116 A CA 52.015 - 116 A CB 19.044 - 116 A N 128.260 - 117 L HN 7.860 - 117 L HA 4.070 - 117 L CA 56.655 - 117 L CB 41.514 - 117 L N 128.230 - -S2 -1 0.446662404095 G -2 0.479012469004 S -3 0.520779469994 S -4 0.553351350279 S -5 0.516697748103 A -6 0.37820537945 T -7 0.355067734152 N -8 0.393238899419 M -9 0.581119713544 A -13 0.609157533295 S -14 0.720778456227 Q -15 0.809258303697 P -16 0.86409706756 W -17 0.875922267814 F -18 0.877933138154 H -21 0.860359931109 I -22 0.856000529335 S -23 0.870200497847 R -24 0.888406897308 D -25 0.898100398519 E -26 0.903680751231 A -27 0.907689753516 Q -28 0.909848255355 R -29 0.900700285756 L -30 0.890906997464 I -31 0.859486853909 I -32 0.820673094411 Q -33 0.768471212299 Q -34 0.748333053903 G -35 0.76709014345 L -36 0.80169934181 V -37 0.839879337841 D -38 0.855870477288 G -39 0.885621335395 V -40 0.907317540005 F -41 0.92049936022 L -42 0.919337363047 V -43 0.891162403757 R -44 0.821527744956 D -45 0.785349626008 S -46 0.780085444378 Q -51 0.767343912941 T -52 0.839674859509 F -53 0.876472069571 V -54 0.903901051327 L -55 0.90948995275 S -56 0.918149368837 M -57 0.911080679873 S -58 0.906115893217 H -59 0.904839590165 G -60 0.900642788079 Q -61 0.882848415066 K -62 0.854755694093 I -63 0.84357141341 K -64 0.853764299488 H -65 0.885739949033 F -66 0.912933547583 Q -67 0.924450001079 I -68 0.902139176777 I -69 0.877380238909 P -70 0.861648918649 V -71 0.868736753388 E -76 0.879979051153 M -77 0.855293072827 F -78 0.854961265569 H -79 0.870047981855 T -80 0.892758418974 L -81 0.878658380165 D -82 0.873313136379 D -83 0.862527546468 G -84 0.876460575564 H -85 0.864363840145 T -86 0.86289846992 R -87 0.839876525861 F -88 0.828404154262 T -89 0.800492705951 D -90 0.815025842372 L -91 0.845631334202 I -92 0.894711842428 Q -93 0.906793760723 L -94 0.881642532777 V -95 0.845478007734 E -96 0.809326600696 F -97 0.782975749176 Y -98 0.763997216851 Q -99 0.734095563801 L -100 0.732593123427 N -101 0.723371230864 K -102 0.741683663667 G -103 0.740104628668 V -104 0.787854799049 L -105 0.826168755498 P -106 0.85801316253 C -107 0.822144790251 K -108 0.820172703848 L -109 0.837387576405 K -110 0.870757807838 H -111 0.832197341798 Y -112 0.767156787137 C -113 0.687614001985 A -114 0.626944849585 R -115 0.613887193508 I -116 0.643522101666 A -117 0.684094608574 L - -pH -5.50 diff --git a/train_model/shifts/5343.tab b/train_model/shifts/5343.tab deleted file mode 100644 index a6b627a..0000000 --- a/train_model/shifts/5343.tab +++ /dev/null @@ -1,802 +0,0 @@ -REMARK 52 G HN 8.850 36.307 22.524 -REMARK 52 G HA2 4.140 36.307 22.524 -REMARK 52 G HA3 4.710 36.307 22.524 -REMARK 52 G C 174.100 36.307 22.524 -REMARK 52 G CA 46.500 36.307 22.524 -REMARK 52 G N 114.812 36.307 22.524 - -DATA SEQUENCE HHHHHHLQGA APTATVTPSS GLSDGTVVKV AGAGLQAGTA YDVGQcAWVD -DATA SEQUENCE TGVLAcNPAD FSSVTADANG SASTSLTVRR SFEGFLFDGT RWGTVDcTTA -DATA SEQUENCE AcQVGLSDAA GNGPEGVAIS FN - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 10 A HN 8.050 - 10 A HA 4.340 - 10 A C 176.700 - 10 A CA 52.200 - 10 A CB 19.800 - 10 A N 124.200 - 11 A HN 8.230 - 11 A HA 4.602 - 11 A CA 50.400 - 11 A CB 18.700 - 11 A N 124.900 - 12 P HA 4.530 - 12 P C 176.600 - 12 P CA 62.700 - 12 P CB 32.500 - 12 P CG 27.600 - 13 T HN 8.800 - 13 T HA 4.080 - 13 T C 172.100 - 13 T CA 61.000 - 13 T CB 72.700 - 13 T N 113.900 - 14 A HN 8.330 - 14 A HA 5.482 - 14 A C 175.800 - 14 A CA 50.600 - 14 A CB 22.300 - 14 A N 123.000 - 15 T HN 8.880 - 15 T HA 4.770 - 15 T C 173.000 - 15 T CA 60.500 - 15 T CB 72.000 - 15 T N 111.900 - 16 V HN 8.490 - 16 V HA 4.831 - 16 V C 174.500 - 16 V CA 61.300 - 16 V CB 35.100 - 16 V N 124.300 - 17 T HN 8.790 - 17 T HA 3.960 - 17 T CA 58.700 - 17 T CB 72.100 - 17 T N 120.700 - 18 P HA 5.050 - 18 P C 173.600 - 18 P CA 63.900 - 18 P CB 34.400 - 18 P CG 25.400 - 19 S HN 8.410 - 19 S HA 4.620 - 19 S C 173.300 - 19 S CA 57.800 - 19 S CB 65.000 - 19 S N 105.100 - 20 S HN 7.630 - 20 S HA 5.250 - 20 S C 173.800 - 20 S CA 56.400 - 20 S CB 65.400 - 20 S N 115.800 - 21 G HN 8.310 - 21 G HA2 3.810 - 21 G HA3 3.680 - 21 G C 175.100 - 21 G CA 46.500 - 21 G N 110.800 - 22 L HN 7.800 - 22 L HA 3.970 - 22 L C 175.900 - 22 L CA 54.900 - 22 L CB 42.500 - 22 L CG 27.300 - 22 L N 116.600 - 23 S HN 7.540 - 23 S HA 5.080 - 23 S C 174.600 - 23 S CA 56.500 - 23 S CB 65.400 - 23 S N 112.900 - 24 D HN 9.050 - 24 D C 177.200 - 24 D CA 57.300 - 24 D CB 42.300 - 24 D N 122.500 - 25 G HN 8.790 - 25 G HA2 4.290 - 25 G HA3 3.600 - 25 G C 174.200 - 25 G CA 46.000 - 25 G N 115.800 - 26 T HN 7.600 - 26 T HA 3.940 - 26 T C 171.900 - 26 T CA 65.000 - 26 T CB 69.600 - 26 T N 118.000 - 27 V HN 8.230 - 27 V HA 4.710 - 27 V C 176.500 - 27 V CA 62.000 - 27 V CB 32.200 - 27 V N 126.300 - 28 V HN 9.230 - 28 V HA 4.700 - 28 V C 174.400 - 28 V CA 58.800 - 28 V CB 33.500 - 28 V N 122.400 - 29 K HN 8.530 - 29 K HA 4.810 - 29 K C 176.200 - 29 K CA 55.300 - 29 K CB 33.500 - 29 K CG 25.100 - 29 K N 121.100 - 30 V HN 8.890 - 30 V HA 4.830 - 30 V C 173.700 - 30 V CA 60.900 - 30 V CB 33.600 - 30 V N 127.200 - 31 A HN 8.870 - 31 A HA 5.280 - 31 A C 176.200 - 31 A CA 50.400 - 31 A CB 21.900 - 31 A N 129.300 - 32 G HN 8.990 - 32 G HA2 5.270 - 32 G HA3 3.150 - 32 G C 171.600 - 32 G CA 43.900 - 32 G N 106.900 - 33 A HN 8.750 - 33 A HA 4.950 - 33 A C 176.400 - 33 A CA 51.100 - 33 A CB 22.400 - 33 A N 125.900 - 34 G HN 8.800 - 34 G HA2 5.020 - 34 G HA3 3.390 - 34 G C 175.200 - 34 G CA 46.600 - 34 G N 108.000 - 35 L HN 8.840 - 35 L HA 4.090 - 35 L C 175.100 - 35 L CA 53.100 - 35 L CB 40.700 - 35 L CG 26.200 - 35 L N 118.300 - 36 Q HN 8.020 - 36 Q HA 4.260 - 36 Q C 175.500 - 36 Q CA 55.700 - 36 Q CB 28.900 - 36 Q CG 34.900 - 36 Q N 118.800 - 37 A HN 8.360 - 37 A HA 4.030 - 37 A C 179.300 - 37 A CA 53.800 - 37 A CB 19.800 - 37 A N 129.796 - 38 G HN 7.880 - 38 G HA2 4.180 - 38 G HA3 3.710 - 38 G C 174.000 - 38 G CA 46.000 - 38 G N 110.500 - 39 T HN 7.910 - 39 T HA 4.340 - 39 T C 172.000 - 39 T CA 63.500 - 39 T CB 70.000 - 39 T N 118.500 - 40 A HN 8.310 - 40 A HA 4.930 - 40 A C 176.500 - 40 A CA 51.500 - 40 A CB 19.200 - 40 A N 128.800 - 41 Y HN 9.260 - 41 Y HA 4.530 - 41 Y C 175.100 - 41 Y CA 57.300 - 41 Y CB 41.500 - 41 Y N 120.000 - 42 D HN 8.990 - 42 D HA 5.060 - 42 D C 175.600 - 42 D CA 54.200 - 42 D CB 41.800 - 42 D N 121.500 - 43 V HN 8.720 - 43 V HA 4.810 - 43 V C 174.200 - 43 V CA 60.500 - 43 V CB 32.500 - 43 V N 125.300 - 44 G HN 7.920 - 44 G HA2 4.490 - 44 G HA3 3.200 - 44 G C 170.600 - 44 G CA 46.000 - 44 G N 109.200 - 45 Q HN 9.370 - 45 Q HA 5.310 - 45 Q C 174.500 - 45 Q CA 53.400 - 45 Q CB 30.700 - 45 Q CG 33.800 - 45 Q N 122.800 - 46 c HN 8.870 - 46 c HA 5.610 - 46 c C 171.900 - 46 c CA 56.200 - 46 c CB 53.300 - 46 c N 122.800 - 47 A HN 9.360 - 47 A HA 4.930 - 47 A C 175.900 - 47 A CA 51.400 - 47 A CB 24.600 - 47 A N 122.100 - 48 W HN 8.330 - 48 W HA 5.020 - 48 W C 176.800 - 48 W CA 56.400 - 48 W CB 28.200 - 48 W N 123.400 - 49 V HN 8.260 - 49 V HA 4.250 - 49 V C 175.400 - 49 V CA 61.400 - 49 V CB 32.500 - 49 V N 119.300 - 50 D HN 8.360 - 50 D HA 4.640 - 50 D C 176.300 - 50 D CA 53.200 - 50 D CB 42.400 - 50 D N 118.900 - 51 T HN 8.810 - 51 T HA 4.180 - 51 T C 175.700 - 51 T CA 64.300 - 51 T CB 68.500 - 51 T N 114.100 - 53 V HN 8.010 - 53 V HA 4.340 - 53 V C 172.900 - 53 V CA 62.300 - 53 V CB 34.200 - 53 V N 120.700 - 54 L HN 7.940 - 54 L HA 4.480 - 54 L C 175.500 - 54 L CA 53.300 - 54 L CB 44.000 - 54 L CG 26.800 - 54 L N 127.900 - 55 A HN 8.740 - 55 A HA 4.890 - 55 A C 177.600 - 55 A CA 50.100 - 55 A CB 21.800 - 55 A N 125.700 - 56 c HN 9.260 - 56 c HA 5.620 - 56 c C 173.800 - 56 c CA 56.900 - 56 c CB 48.600 - 56 c N 119.000 - 57 N HN 7.790 - 57 N HA 5.470 - 57 N CA 50.400 - 57 N CB 38.100 - 57 N N 115.700 - 58 P C 177.600 - 58 P CA 63.600 - 58 P CB 31.900 - 58 P CG 28.426 - 59 A HN 6.920 - 59 A HA 4.020 - 59 A C 178.000 - 59 A CA 54.800 - 59 A CB 19.300 - 59 A N 118.700 - 60 D HN 6.470 - 60 D HA 5.150 - 60 D C 174.300 - 60 D CA 53.800 - 60 D CB 43.200 - 60 D N 110.900 - 61 F HN 7.200 - 61 F HA 5.140 - 61 F C 177.700 - 61 F CA 56.600 - 61 F CB 38.900 - 61 F N 117.600 - 62 S HN 8.810 - 62 S HA 4.950 - 62 S C 174.000 - 62 S CA 55.800 - 62 S CB 65.200 - 62 S N 114.800 - 63 S HN 8.540 - 63 S HA 5.570 - 63 S C 174.000 - 63 S CA 57.600 - 63 S CB 65.000 - 63 S N 118.900 - 64 V HN 9.120 - 64 V HA 4.810 - 64 V C 173.500 - 64 V CA 59.500 - 64 V CB 35.600 - 64 V N 120.600 - 65 T HN 8.590 - 65 T HA 4.960 - 65 T C 174.500 - 65 T CA 61.800 - 65 T CB 70.100 - 65 T N 120.800 - 66 A HN 8.510 - 66 A HA 4.290 - 66 A C 177.800 - 66 A CA 52.500 - 66 A CB 19.700 - 66 A N 129.400 - 67 D HN 8.900 - 67 D HA 4.580 - 67 D C 177.100 - 67 D CA 52.900 - 67 D CB 41.200 - 67 D N 123.600 - 68 A HN 8.210 - 68 A HA 4.150 - 68 A C 178.500 - 68 A CA 54.700 - 68 A CB 18.600 - 68 A N 118.000 - 69 N HN 8.250 - 69 N HA 4.910 - 69 N C 176.100 - 69 N CA 52.600 - 69 N CB 39.700 - 69 N N 113.800 - 70 G HN 8.540 - 70 G HA2 4.180 - 70 G HA3 3.230 - 70 G C 172.800 - 70 G CA 46.700 - 70 G N 110.000 - 71 S HN 8.340 - 71 S HA 5.310 - 71 S C 173.700 - 71 S CA 57.000 - 71 S CB 65.500 - 71 S N 115.100 - 72 A HN 8.140 - 72 A HA 4.700 - 72 A C 175.900 - 72 A CA 51.800 - 72 A CB 23.400 - 72 A N 122.700 - 73 S HN 8.450 - 73 S HA 5.450 - 73 S C 172.800 - 73 S CA 57.500 - 73 S CB 65.300 - 73 S N 113.900 - 74 T HN 8.960 - 74 T HA 4.740 - 74 T C 172.100 - 74 T CA 60.100 - 74 T CB 68.500 - 74 T N 117.100 - 75 S HN 8.380 - 75 S HA 5.570 - 75 S C 172.400 - 75 S CA 57.600 - 75 S CB 65.200 - 75 S N 118.800 - 76 L HN 8.890 - 76 L HA 4.700 - 76 L C 174.600 - 76 L CA 54.200 - 76 L CB 47.500 - 76 L CG 25.700 - 76 L N 124.300 - 77 T HN 9.100 - 77 T HA 4.670 - 77 T C 174.200 - 77 T CA 63.200 - 77 T CB 69.000 - 77 T N 125.300 - 78 V HN 8.750 - 78 V HA 4.480 - 78 V C 174.800 - 78 V CA 60.000 - 78 V CB 34.500 - 78 V N 122.400 - 79 R HN 8.680 - 79 R HA 5.080 - 79 R C 175.700 - 79 R CA 51.800 - 79 R CB 32.800 - 79 R CG 26.800 - 79 R N 117.700 - 80 R HN 9.420 - 80 R C 173.900 - 80 R CA 58.600 - 80 R CB 31.200 - 80 R N 126.300 - 81 S HN 7.460 - 81 S HA 5.390 - 81 S C 172.800 - 81 S CA 55.800 - 81 S CB 65.900 - 81 S N 108.400 - 82 F HN 8.420 - 82 F HA 5.020 - 82 F C 172.500 - 82 F CA 56.000 - 82 F CB 40.700 - 82 F N 116.600 - 83 E HN 8.910 - 83 E HA 4.340 - 83 E C 175.100 - 83 E CA 56.300 - 83 E CB 29.500 - 83 E CG 34.900 - 83 E N 121.700 - 84 G HN 9.200 - 84 G HA2 4.500 - 84 G HA3 3.200 - 84 G C 172.900 - 84 G CA 46.100 - 84 G N 115.800 - 85 F HN 9.500 - 85 F HA 5.340 - 85 F C 176.600 - 85 F CA 57.400 - 85 F CB 43.200 - 85 F N 123.800 - 86 L HN 9.460 - 86 L HA 4.890 - 86 L C 179.500 - 86 L CA 54.300 - 86 L CB 42.000 - 86 L CG 28.400 - 86 L N 123.000 - 87 F HN 9.190 - 87 F HA 4.310 - 87 F C 176.000 - 87 F CA 60.800 - 87 F CB 38.600 - 87 F N 121.800 - 88 D HN 7.450 - 88 D HA 4.380 - 88 D C 177.000 - 88 D CA 53.100 - 88 D CB 39.900 - 88 D N 116.300 - 89 G HN 8.250 - 89 G HA2 4.410 - 89 G HA3 3.720 - 89 G C 174.800 - 89 G CA 45.000 - 89 G N 108.100 - 90 T HN 8.080 - 90 T HA 4.150 - 90 T C 174.000 - 90 T CA 63.900 - 90 T CB 69.700 - 90 T N 117.100 - 91 R HN 8.850 - 91 R HA 4.710 - 91 R C 175.300 - 91 R CA 57.100 - 91 R CB 30.600 - 91 R N 127.200 - 92 W HN 9.040 - 92 W HA 4.390 - 92 W C 175.500 - 92 W CA 59.900 - 92 W CB 30.600 - 92 W N 129.300 - 93 G HN 7.210 - 93 G HA2 3.920 - 93 G HA3 3.560 - 93 G C 172.400 - 93 G CA 43.600 - 93 G N 102.800 - 94 T HN 8.470 - 94 T HA 4.270 - 94 T C 173.800 - 94 T CA 64.300 - 94 T CB 69.000 - 94 T N 119.200 - 95 V HN 9.060 - 95 V HA 3.760 - 95 V C 173.000 - 95 V CA 61.600 - 95 V CB 32.500 - 95 V N 129.800 - 96 D HN 8.330 - 96 D HA 4.840 - 96 D C 177.400 - 96 D CA 52.100 - 96 D CB 42.300 - 96 D N 125.500 - 97 c HN 9.210 - 97 c HA 4.960 - 97 c C 175.800 - 97 c CA 55.900 - 97 c CB 39.200 - 97 c N 122.100 - 98 T HN 9.240 - 98 T HA 4.530 - 98 T C 175.600 - 98 T CA 64.800 - 98 T CB 68.900 - 98 T N 114.200 - 99 T HN 7.520 - 99 T HA 4.580 - 99 T C 174.000 - 99 T CA 62.300 - 99 T CB 70.200 - 99 T N 111.800 - 100 A HN 8.400 - 100 A HA 4.600 - 100 A C 175.500 - 100 A CA 51.200 - 100 A CB 20.600 - 100 A N 126.500 - 101 A HN 8.300 - 101 A HA 4.750 - 101 A C 177.100 - 101 A CA 51.500 - 101 A CB 18.000 - 101 A N 122.700 - 102 c HN 9.270 - 102 c HA 5.310 - 102 c C 173.500 - 102 c CA 54.400 - 102 c CB 43.300 - 102 c N 121.900 - 103 Q HN 9.410 - 103 Q HA 5.510 - 103 Q C 174.200 - 103 Q CA 54.200 - 103 Q CB 33.100 - 103 Q CG 33.800 - 103 Q N 116.700 - 104 V HN 8.850 - 104 V HA 4.830 - 104 V C 174.000 - 104 V CA 60.700 - 104 V CB 34.600 - 104 V N 120.900 - 105 G HN 8.230 - 105 G HA2 4.280 - 105 G HA3 3.800 - 105 G C 171.000 - 105 G CA 44.600 - 105 G N 112.300 - 106 L HN 7.850 - 106 L HA 5.430 - 106 L C 176.300 - 106 L CA 54.600 - 106 L CB 45.400 - 106 L CG 28.900 - 106 L N 117.800 - 107 S HN 8.670 - 107 S HA 5.160 - 107 S C 173.600 - 107 S CA 57.200 - 107 S CB 65.900 - 107 S N 114.100 - 108 D HN 9.100 - 108 D HA 4.710 - 108 D C 178.400 - 108 D CA 52.600 - 108 D CB 41.200 - 108 D N 126.100 - 109 A HN 8.510 - 109 A HA 4.120 - 109 A C 178.300 - 109 A CA 54.800 - 109 A CB 18.600 - 109 A N 120.500 - 110 A HN 7.960 - 110 A HA 4.480 - 110 A C 177.500 - 110 A CA 51.500 - 110 A CB 19.000 - 110 A N 119.700 - 111 G HN 8.150 - 111 G HA2 4.080 - 111 G HA3 3.620 - 111 G C 174.500 - 111 G CA 45.400 - 111 G N 107.900 - 112 N HN 8.780 - 112 N HA 5.030 - 112 N C 174.400 - 112 N CA 52.800 - 112 N CB 40.000 - 112 N N 120.500 - 113 G HN 8.030 - 113 G HA2 4.790 - 113 G HA3 3.920 - 113 G CA 45.200 - 113 G N 106.300 - 114 P C 176.100 - 114 P CA 61.800 - 114 P CB 31.900 - 115 E HN 8.640 - 115 E HA 4.200 - 115 E C 177.600 - 115 E CA 57.500 - 115 E CB 30.100 - 115 E CG 37.100 - 115 E N 122.000 - 116 G HN 8.620 - 116 G HA2 4.110 - 116 G HA3 3.490 - 116 G C 172.900 - 116 G CA 44.900 - 116 G N 110.200 - 117 V HN 8.750 - 117 V HA 4.190 - 117 V C 175.400 - 117 V CA 61.600 - 117 V CB 34.000 - 117 V N 122.700 - 118 A HN 8.520 - 118 A HA 4.500 - 118 A C 177.400 - 118 A CA 53.400 - 118 A CB 19.200 - 118 A N 130.400 - 119 I HN 7.780 - 119 I HA 5.460 - 119 I C 175.200 - 119 I CA 58.700 - 119 I CB 41.600 - 119 I N 112.400 - 120 S HN 8.040 - 120 S HA 5.090 - 120 S C 172.500 - 120 S CA 57.000 - 120 S CB 65.900 - 120 S N 113.900 - 121 F HN 9.050 - 121 F HA 4.710 - 121 F C 175.800 - 121 F CA 57.100 - 121 F CB 41.500 - 121 F N 121.400 - 122 N HN 8.400 - 122 N HA 4.530 - 122 N CA 55.000 - 122 N CB 39.800 - 122 N N 124.400 - -S2 -10 0.455871741868 A -11 0.524874345755 A -12 0.662907805205 P -13 0.809799166646 T -14 0.874842414174 A -15 0.880249590089 T -16 0.882756414283 V -17 0.879373395954 T -18 0.883149520853 P -19 0.863279592121 S -20 0.84605003621 S -21 0.821485955765 G -22 0.834055845714 L -23 0.844839836135 S -24 0.871682133379 D -25 0.863061175809 G -26 0.87216906286 T -27 0.859496100875 V -28 0.873054780672 V -29 0.873187198018 K -30 0.896039601998 V -31 0.902978315566 A -32 0.904897903929 G -33 0.894397136441 A -34 0.871232007479 G -35 0.831609907343 L -36 0.760404865718 Q -37 0.742653714494 A -38 0.747769878032 G -39 0.790163310452 T -40 0.787663988386 A -41 0.800566095103 Y -42 0.827591020998 D -43 0.875410173555 V -44 0.905763962357 G -45 0.922122397988 Q -46 0.921784959033 C -47 0.884932397675 A -48 0.811700579659 W -49 0.758465053099 V -50 0.739489840804 D -51 0.764161071997 T -53 0.813327146921 V -54 0.840176131454 L -55 0.865813605242 A -56 0.884175716508 C -57 0.866297622621 N -58 0.853465345978 P -59 0.850570876611 A -60 0.865576037666 D -61 0.873889033492 F -62 0.881043793625 S -63 0.880895916254 S -64 0.860298557681 V -65 0.792056795383 T -66 0.74568511139 A -67 0.730656700644 D -68 0.757972028723 A -69 0.781857426512 N -70 0.807289025388 G -71 0.834467201628 S -72 0.862217337658 A -73 0.878533192927 S -74 0.884091948999 T -75 0.885521246453 S -76 0.877874034427 L -77 0.880638149089 T -78 0.889715824482 V -79 0.909227142114 R -80 0.918138473262 R -81 0.907997080445 S -82 0.884228407505 F -83 0.857067450756 E -84 0.857256987808 G -85 0.860554642753 F -86 0.864690530031 L -87 0.829488541802 F -88 0.798322643044 D -89 0.766783443438 G -90 0.77872540012 T -91 0.801031969262 R -92 0.840245821148 W -93 0.859557659467 G -94 0.865052660559 T -95 0.868910404074 V -96 0.858068400072 D -97 0.846096401412 C -98 0.808992463953 T -99 0.780696139967 T -100 0.797638373756 A -101 0.845148177498 A -102 0.907862581844 C -103 0.911586301438 Q -104 0.897415982493 V -105 0.873128778241 G -106 0.866221163227 L -107 0.852735737343 S -108 0.83330217411 D -109 0.779862529922 A -110 0.727181716591 A -111 0.703313538671 G -112 0.725675197281 N -113 0.766582192288 G -114 0.779289396887 P -115 0.757489002358 E -116 0.715761274565 G -117 0.739166081808 V -118 0.784906535435 A -119 0.865360554558 I -120 0.846802541612 S -121 0.772476607461 F -122 0.726839113177 N - -pH -5.00 diff --git a/train_model/shifts/5347.tab b/train_model/shifts/5347.tab deleted file mode 100644 index ee93c8c..0000000 --- a/train_model/shifts/5347.tab +++ /dev/null @@ -1,926 +0,0 @@ -REMARK 92 E N 123.373 82.253 48.854 -REMARK 92 E HN 8.537 82.253 48.854 -REMARK 92 E CA 56.995 82.253 48.854 -REMARK 92 E HA 4.306 82.253 48.854 -REMARK 92 E CB 29.375 82.253 48.854 -REMARK 92 E CG 36.171 82.253 48.854 -REMARK 92 E C 176.437 82.253 48.854 - -DATA SEQUENCE MNELYQLEKE PIVGAETFYV DGAANRETKL GKAGYVTNRG RQKVVTLTDT -DATA SEQUENCE TNQKTELQAI YLALQDSGLE VNIVTDSQYA LGIIQAQPDQ SESELVNQII -DATA SEQUENCE EQLIKKEKVY LAWVPAHKGI GGNEQVDKLV SAGIRKVL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 N CA 53.674 - 2 N HA 4.656 - 2 N CB 38.567 - 2 N C 174.413 - 3 E N 121.332 - 3 E HN 8.600 - 3 E CA 57.105 - 3 E HA 4.214 - 3 E CB 29.951 - 3 E CG 36.526 - 3 E C 176.598 - 4 L N 122.588 - 4 L HN 8.515 - 4 L CA 55.882 - 4 L HA 4.276 - 4 L CB 43.016 - 4 L CG 25.236 - 4 L C 176.447 - 5 Y N 115.522 - 5 Y HN 7.459 - 5 Y CA 55.879 - 5 Y HA 4.664 - 5 Y CB 39.429 - 5 Y C 173.437 - 6 Q N 120.371 - 6 Q HN 8.605 - 6 Q CA 54.666 - 6 Q HA 4.581 - 6 Q CB 31.052 - 6 Q CG 33.742 - 6 Q C 174.822 - 7 L N 124.887 - 7 L HN 8.656 - 7 L CA 54.002 - 7 L HA 4.893 - 7 L CB 42.087 - 7 L CG 25.998 - 7 L C 178.168 - 8 E N 121.935 - 8 E HN 9.140 - 8 E CA 55.658 - 8 E HA 4.334 - 8 E CB 31.084 - 8 E CG 36.781 - 8 E C 177.003 - 9 K N 119.832 - 9 K HN 8.911 - 9 K CA 57.114 - 9 K HA 4.478 - 9 K CB 33.497 - 9 K CG 25.236 - 9 K C 176.163 - 10 E N 118.045 - 10 E HN 7.579 - 10 E CA 53.111 - 10 E HA 4.538 - 10 E CB 30.949 - 11 P CA 62.119 - 11 P HA 4.390 - 11 P CB 31.320 - 11 P CG 26.848 - 11 P C 175.847 - 12 I N 125.267 - 12 I HN 9.356 - 12 I CA 61.069 - 12 I HA 3.879 - 12 I CB 38.622 - 12 I C 178.362 - 13 V N 132.630 - 13 V HN 8.705 - 13 V CA 65.054 - 13 V HA 3.640 - 13 V CB 31.311 - 13 V C 177.577 - 14 G N 115.266 - 14 G HN 8.841 - 14 G CA 45.241 - 14 G HA3 3.712 - 14 G HA2 4.091 - 14 G C 173.519 - 15 A N 122.351 - 15 A HN 7.059 - 15 A CA 50.738 - 15 A HA 4.560 - 15 A CB 19.326 - 15 A C 176.627 - 16 E N 126.343 - 16 E HN 9.013 - 16 E CA 57.407 - 16 E HA 4.252 - 16 E CB 31.052 - 16 E CG 37.019 - 16 E C 174.834 - 17 T N 122.371 - 17 T HN 8.612 - 17 T CA 61.287 - 17 T HA 5.311 - 17 T CB 70.131 - 17 T C 172.865 - 18 F N 127.671 - 18 F HN 9.417 - 18 F CA 56.166 - 18 F HA 4.316 - 18 F CB 41.313 - 18 F C 172.970 - 19 Y N 125.497 - 19 Y HN 9.272 - 19 Y CA 57.177 - 19 Y HA 5.037 - 19 Y CB 37.541 - 19 Y C 176.051 - 20 V N 115.629 - 20 V HN 8.503 - 20 V CA 58.954 - 20 V HA 5.540 - 20 V CB 33.494 - 20 V C 175.568 - 21 D N 122.067 - 21 D HN 8.857 - 21 D CA 53.657 - 21 D HA 5.086 - 21 D CB 45.829 - 21 D C 172.956 - 22 G N 108.145 - 22 G HN 8.344 - 22 G CA 45.297 - 22 G HA3 3.585 - 22 G HA2 5.017 - 22 G C 171.448 - 23 A N 125.397 - 23 A HN 8.791 - 23 A CA 52.662 - 23 A HA 4.700 - 23 A CB 22.773 - 23 A C 175.040 - 24 A N 120.800 - 24 A HN 8.472 - 24 A CA 50.529 - 24 A HA 5.088 - 24 A CB 22.872 - 24 A C 175.385 - 25 N N 121.886 - 25 N HN 8.671 - 25 N CA 52.436 - 25 N HA 4.868 - 25 N CB 40.444 - 25 N C 176.697 - 26 R N 128.053 - 26 R HN 9.152 - 26 R CA 58.762 - 26 R HA 4.131 - 26 R CB 30.353 - 26 R CG 27.316 - 26 R C 176.703 - 27 E N 118.293 - 27 E HN 8.475 - 27 E CA 58.826 - 27 E HA 4.296 - 27 E CB 30.078 - 27 E CG 36.781 - 27 E C 178.407 - 28 T N 108.556 - 28 T HN 8.105 - 28 T CA 61.849 - 28 T HA 4.276 - 28 T CB 70.183 - 28 T C 176.024 - 29 K N 116.236 - 29 K HN 8.150 - 29 K CA 57.948 - 29 K HA 3.873 - 29 K CB 29.197 - 29 K CG 25.153 - 29 K C 173.619 - 30 L N 119.238 - 30 L HN 7.505 - 30 L CA 54.277 - 30 L HA 4.879 - 30 L CB 43.906 - 30 L CG 27.287 - 30 L C 177.114 - 31 G N 109.674 - 31 G HN 8.847 - 31 G CA 45.414 - 31 G HA3 3.641 - 31 G HA2 4.937 - 31 G C 171.562 - 32 K N 119.367 - 32 K HN 9.019 - 32 K CA 55.067 - 32 K HA 5.503 - 32 K CB 38.233 - 32 K CG 25.979 - 32 K C 174.322 - 33 A N 121.790 - 33 A HN 8.513 - 33 A CA 50.230 - 33 A HA 5.285 - 33 A CB 23.748 - 33 A C 175.650 - 34 G N 106.727 - 34 G HN 8.801 - 34 G CA 46.853 - 34 G HA3 4.360 - 34 G HA2 4.362 - 34 G C 170.613 - 35 Y N 111.956 - 35 Y HN 8.548 - 35 Y CA 55.354 - 35 Y HA 5.973 - 35 Y CB 43.466 - 35 Y C 174.147 - 36 V N 115.965 - 36 V HN 8.640 - 36 V CA 61.056 - 36 V HA 5.157 - 36 V CB 36.137 - 36 V C 175.750 - 37 T N 115.550 - 37 T HN 9.047 - 37 T CA 57.616 - 37 T HA 6.256 - 37 T CB 73.024 - 37 T C 176.668 - 38 N N 119.680 - 38 N HN 9.108 - 38 N CA 54.256 - 38 N HA 4.576 - 38 N CB 37.549 - 38 N C 175.551 - 39 R N 118.786 - 39 R HN 8.165 - 39 R CA 55.281 - 39 R HA 4.645 - 39 R CB 30.129 - 39 R CG 27.372 - 39 R C 176.320 - 40 G N 108.185 - 40 G HN 7.911 - 40 G CA 45.679 - 40 G HA3 3.840 - 40 G HA2 4.190 - 40 G C 174.333 - 41 R N 118.488 - 41 R HN 7.252 - 41 R CA 56.531 - 41 R HA 4.703 - 41 R CB 32.005 - 41 R CG 27.076 - 41 R C 175.227 - 42 Q N 118.151 - 42 Q HN 8.550 - 42 Q CA 54.743 - 42 Q HA 5.207 - 42 Q CB 32.816 - 42 Q CG 33.008 - 42 Q C 174.026 - 43 K N 123.567 - 43 K HN 7.821 - 43 K CA 56.312 - 43 K HA 4.342 - 43 K CB 34.970 - 43 K CG 24.801 - 44 V N 123.584 - 44 V HN 8.236 - 44 V CA 60.534 - 44 V HA 4.914 - 44 V CB 35.318 - 44 V C 174.520 - 45 V N 124.112 - 45 V HN 9.272 - 45 V CA 59.585 - 45 V HA 4.716 - 45 V CB 34.895 - 45 V C 174.550 - 46 T N 118.629 - 46 T HN 8.459 - 46 T CA 62.238 - 46 T HA 4.944 - 46 T CB 69.873 - 46 T C 173.992 - 47 L N 128.400 - 47 L HN 8.998 - 47 L CA 53.678 - 47 L HA 4.770 - 47 L CB 45.572 - 47 L CG 26.620 - 47 L C 174.984 - 48 T N 112.050 - 48 T HN 8.151 - 48 T CA 60.232 - 48 T HA 4.656 - 48 T CB 70.820 - 48 T C 173.575 - 49 D N 122.676 - 49 D HN 8.613 - 49 D CA 55.143 - 49 D HA 4.314 - 49 D CB 39.761 - 49 D C 175.061 - 50 T N 115.318 - 50 T HN 8.992 - 50 T CA 59.997 - 50 T HA 4.872 - 50 T CB 70.342 - 50 T C 173.800 - 51 T N 109.833 - 51 T HN 8.255 - 51 T CA 58.677 - 51 T CB 73.156 - 52 N CA 57.780 - 52 N HA 3.928 - 52 N CB 38.568 - 52 N C 177.387 - 53 Q N 118.622 - 53 Q HN 8.538 - 53 Q CA 59.978 - 53 Q HA 3.714 - 53 Q CB 28.113 - 53 Q CG 34.259 - 53 Q C 177.735 - 54 K N 117.585 - 54 K HN 7.469 - 54 K CA 60.529 - 54 K HA 3.896 - 54 K CB 32.553 - 54 K CG 26.907 - 54 K C 179.809 - 55 T N 111.900 - 55 T HN 8.316 - 55 T CA 66.590 - 55 T HA 3.799 - 55 T CB 68.286 - 55 T C 176.810 - 56 E N 122.659 - 56 E HN 7.805 - 56 E CA 59.735 - 56 E HA 3.910 - 56 E CB 28.721 - 56 E CG 36.608 - 56 E C 180.120 - 57 L N 118.574 - 57 L HN 7.644 - 57 L CA 57.596 - 57 L HA 4.071 - 57 L CB 42.238 - 57 L CG 26.630 - 57 L C 178.992 - 58 Q N 120.957 - 58 Q HN 8.957 - 58 Q CA 58.741 - 58 Q HA 4.026 - 58 Q CB 27.329 - 58 Q CG 33.089 - 58 Q C 177.843 - 59 A N 121.289 - 59 A HN 8.083 - 59 A CA 55.930 - 59 A HA 4.003 - 59 A CB 19.107 - 59 A C 178.557 - 60 I N 115.841 - 60 I HN 6.984 - 60 I CA 65.441 - 60 I HA 3.542 - 60 I CB 37.931 - 60 I C 177.002 - 61 Y N 120.319 - 61 Y HN 8.246 - 61 Y CA 61.280 - 61 Y HA 4.033 - 61 Y CB 37.807 - 61 Y C 176.887 - 62 L N 119.048 - 62 L HN 8.560 - 62 L CA 57.800 - 62 L HA 3.843 - 62 L CB 42.754 - 62 L CG 26.687 - 62 L C 178.029 - 63 A N 118.454 - 63 A HN 7.336 - 63 A CA 53.878 - 63 A HA 3.260 - 63 A CB 19.201 - 63 A C 179.329 - 64 L N 117.467 - 64 L HN 7.842 - 64 L CA 57.643 - 64 L HA 3.384 - 64 L CB 41.443 - 64 L CG 28.482 - 64 L C 177.720 - 65 Q N 118.375 - 65 Q HN 8.284 - 65 Q CA 59.022 - 65 Q HA 3.681 - 65 Q CB 29.799 - 65 Q CG 34.335 - 65 Q C 178.327 - 66 D N 116.157 - 66 D HN 7.510 - 66 D CA 54.654 - 66 D HA 4.769 - 66 D CB 39.491 - 66 D C 175.208 - 67 S N 113.828 - 67 S HN 7.106 - 67 S CA 56.155 - 67 S HA 4.539 - 67 S CB 67.526 - 67 S C 175.837 - 68 G N 105.570 - 68 G HN 8.334 - 68 G CA 43.988 - 68 G HA3 3.895 - 68 G HA2 4.426 - 68 G C 173.931 - 69 L N 118.527 - 69 L HN 8.402 - 69 L CA 57.596 - 69 L HA 4.071 - 69 L CB 42.850 - 69 L CG 27.262 - 69 L C 176.516 - 70 E N 116.330 - 70 E HN 7.622 - 70 E CA 55.613 - 70 E HA 5.799 - 70 E CB 32.359 - 70 E CG 36.297 - 70 E C 174.996 - 71 V N 120.191 - 71 V HN 8.162 - 71 V CA 61.091 - 71 V HA 4.637 - 71 V CB 34.810 - 71 V C 170.217 - 72 N N 123.669 - 72 N HN 7.911 - 72 N CA 51.847 - 72 N HA 5.930 - 72 N CB 41.705 - 72 N C 174.220 - 73 I N 125.421 - 73 I HN 9.753 - 73 I CA 60.843 - 73 I HA 4.895 - 73 I CB 40.965 - 73 I C 172.985 - 74 V N 127.510 - 74 V HN 9.043 - 74 V CA 60.843 - 74 V HA 4.895 - 74 V CB 33.740 - 74 V C 175.177 - 75 T N 121.853 - 75 T HN 8.968 - 75 T CA 58.198 - 75 T HA 5.186 - 75 T CB 70.183 - 75 T C 171.108 - 76 D N 124.673 - 76 D HN 8.380 - 76 D CA 52.730 - 76 D HA 5.415 - 76 D CB 41.517 - 76 D C 177.941 - 77 S N 117.295 - 77 S HN 8.791 - 77 S CA 56.776 - 77 S HA 4.847 - 77 S CB 62.770 - 77 S C 175.240 - 78 Q N 131.033 - 78 Q HN 9.050 - 78 Q CA 58.969 - 78 Q HA 3.609 - 78 Q CB 28.113 - 78 Q CG 33.725 - 78 Q C 178.782 - 79 Y N 121.405 - 79 Y HN 8.451 - 79 Y CA 60.390 - 79 Y HA 4.133 - 79 Y CB 38.642 - 79 Y C 177.070 - 80 A N 122.082 - 80 A HN 8.546 - 80 A CA 54.646 - 80 A HA 3.554 - 80 A CB 18.701 - 80 A C 178.692 - 81 L N 116.195 - 81 L HN 7.557 - 81 L CA 58.039 - 81 L HA 3.758 - 81 L CB 41.763 - 81 L CG 26.494 - 81 L C 178.601 - 82 G N 104.995 - 82 G HN 7.906 - 82 G CA 46.889 - 82 G HA3 3.727 - 82 G HA2 3.773 - 82 G C 176.689 - 83 I N 121.607 - 83 I HN 7.354 - 83 I CA 62.987 - 83 I HA 3.773 - 83 I CB 37.264 - 83 I C 177.579 - 84 I N 118.523 - 84 I HN 7.538 - 84 I CA 64.146 - 84 I HA 3.619 - 84 I CB 37.750 - 84 I C 178.613 - 85 Q N 118.029 - 85 Q HN 8.361 - 85 Q CA 57.796 - 85 Q HA 4.156 - 85 Q CB 28.721 - 85 Q CG 34.565 - 85 Q C 176.395 - 86 A N 121.049 - 86 A HN 7.447 - 86 A CA 52.969 - 86 A HA 4.246 - 86 A CB 18.907 - 86 A C 176.804 - 87 Q N 115.102 - 87 Q HN 7.927 - 87 Q CA 55.380 - 87 Q HA 4.842 - 87 Q CB 27.606 - 87 Q CG 34.102 - 88 P CA 63.220 - 88 P HA 4.412 - 88 P CB 32.099 - 88 P CG 27.185 - 88 P C 176.565 - 89 D N 119.907 - 89 D HN 8.399 - 89 D CA 54.256 - 89 D HA 4.576 - 89 D CB 41.402 - 89 D C 176.337 - 90 Q N 119.106 - 90 Q HN 8.173 - 90 Q CA 55.931 - 90 Q HA 4.359 - 90 Q CB 29.537 - 90 Q CG 33.551 - 90 Q C 175.483 - 91 S N 116.583 - 91 S HN 8.590 - 91 S CA 58.521 - 91 S HA 4.414 - 91 S CB 63.946 - 91 S C 175.030 - 93 S N 114.981 - 93 S HN 8.128 - 93 S CA 57.330 - 93 S HA 4.443 - 93 S CB 62.929 - 93 S C 175.173 - 94 E N 129.069 - 94 E HN 8.890 - 94 E CA 59.481 - 94 E HA 4.092 - 94 E CB 29.208 - 94 E CG 36.145 - 94 E C 178.083 - 95 L N 120.610 - 95 L HN 7.866 - 95 L CA 57.495 - 95 L HA 4.062 - 95 L CB 42.497 - 95 L CG 26.300 - 95 L C 178.660 - 96 V N 118.811 - 96 V HN 7.586 - 96 V CA 67.459 - 96 V HA 3.336 - 96 V CB 31.055 - 96 V C 177.555 - 97 N N 117.652 - 97 N HN 7.945 - 97 N CA 56.860 - 97 N HA 4.406 - 97 N CB 37.807 - 97 N C 178.295 - 98 Q N 120.683 - 98 Q HN 8.215 - 98 Q CA 59.113 - 98 Q HA 4.069 - 98 Q CB 27.995 - 98 Q CG 34.591 - 98 Q C 179.346 - 99 I N 122.382 - 99 I HN 8.115 - 99 I CA 66.329 - 99 I HA 3.508 - 99 I CB 38.496 - 99 I C 177.255 - 100 I N 121.790 - 100 I HN 8.513 - 100 I CA 65.837 - 100 I HA 3.387 - 100 I CB 37.452 - 100 I C 177.155 - 101 E N 117.652 - 101 E HN 7.945 - 101 E CA 59.735 - 101 E HA 3.910 - 101 E CB 29.533 - 101 E CG 36.466 - 101 E C 179.338 - 102 Q N 115.214 - 102 Q HN 7.484 - 102 Q CA 57.780 - 102 Q HA 3.928 - 102 Q CB 29.685 - 102 Q CG 33.391 - 102 Q C 178.757 - 103 L N 121.790 - 103 L HN 8.513 - 103 L CA 58.646 - 103 L HA 3.569 - 103 L CB 41.799 - 103 L CG 26.007 - 103 L C 179.258 - 104 I N 115.397 - 104 I HN 7.921 - 104 I CA 64.566 - 104 I HA 3.799 - 104 I CB 38.580 - 104 I C 176.703 - 105 K N 117.462 - 105 K HN 7.021 - 105 K CA 57.105 - 105 K HA 4.214 - 105 K CB 33.266 - 105 K CG 25.248 - 105 K C 177.676 - 106 K N 117.108 - 106 K HN 7.234 - 106 K CA 54.361 - 106 K HA 4.257 - 106 K CB 32.480 - 106 K CG 23.101 - 106 K C 177.361 - 107 E N 121.935 - 107 E HN 9.140 - 107 E CA 58.521 - 107 E HA 4.414 - 107 E CB 30.617 - 107 E CG 37.090 - 107 E C 177.811 - 108 K N 115.811 - 108 K HN 7.790 - 108 K CA 56.153 - 108 K HA 4.942 - 108 K CB 39.513 - 108 K CG 26.065 - 108 K C 174.255 - 109 V N 122.057 - 109 V HN 9.127 - 109 V CA 60.534 - 109 V HA 4.914 - 109 V CB 34.961 - 109 V C 172.954 - 110 Y N 129.956 - 110 Y HN 8.555 - 110 Y CA 56.275 - 110 Y HA 4.871 - 110 Y CB 40.434 - 110 Y C 172.384 - 111 L N 129.496 - 111 L HN 8.045 - 111 L CA 52.794 - 111 L HA 5.293 - 111 L CB 45.827 - 111 L CG 27.796 - 111 L C 174.069 - 112 A N 126.058 - 112 A HN 8.676 - 112 A CA 50.783 - 112 A HA 4.435 - 112 A CB 23.102 - 112 A C 174.367 - 113 W N 121.164 - 113 W HN 8.391 - 113 W CA 55.089 - 113 W HA 5.127 - 113 W CB 33.095 - 113 W C 173.804 - 114 V N 123.948 - 114 V HN 7.706 - 114 V CA 60.985 - 114 V HA 5.312 - 114 V CB 34.895 - 118 K CA 55.970 - 118 K HA 4.856 - 118 K CB 32.950 - 118 K CG 24.638 - 118 K C 176.421 - 119 G N 109.833 - 119 G HN 8.255 - 119 G CA 45.364 - 119 G HA3 3.808 - 119 G HA2 3.949 - 119 G C 173.884 - 120 I N 120.760 - 120 I HN 8.078 - 120 I CA 61.315 - 120 I HA 4.098 - 120 I CB 38.366 - 120 I C 177.111 - 121 G N 114.863 - 121 G HN 8.691 - 121 G CA 45.691 - 121 G HA3 3.809 - 121 G HA2 3.809 - 121 G C 174.553 - 122 G N 108.556 - 122 G HN 8.105 - 122 G CA 44.973 - 122 G HA3 3.936 - 122 G HA2 3.936 - 122 G C 173.882 - 123 N N 119.888 - 123 N HN 7.979 - 123 N CA 57.479 - 123 N HA 4.393 - 123 N CB 41.843 - 132 A N 126.120 - 132 A HN 7.470 - 132 A CA 55.146 - 132 A HA 4.314 - 132 A CB 24.921 - 132 A C 177.690 - 133 G N 111.133 - 133 G HN 9.017 - 133 G CA 45.652 - 133 G HA3 3.998 - 133 G HA2 3.809 - 133 G C 173.807 - 134 I N 120.303 - 134 I HN 7.879 - 134 I CA 60.668 - 134 I HA 4.167 - 134 I CB 38.496 - 134 I C 175.843 - 135 R N 121.722 - 135 R HN 8.269 - 135 R CA 55.745 - 135 R HA 4.446 - 135 R CB 31.388 - 135 R CG 27.287 - 135 R C 175.525 - 136 K N 124.113 - 136 K HN 8.355 - 136 K CA 56.383 - 136 K HA 4.284 - 136 K CB 33.260 - 136 K CG 24.565 - 136 K C 176.060 - 137 V N 123.584 - 137 V HN 8.236 - 137 V CA 62.417 - 137 V HA 4.112 - 137 V CB 32.816 - 137 V C 174.995 - 138 L N 131.749 - 138 L HN 7.912 - 138 L CA 56.752 - 138 L HA 4.255 - 138 L CB 43.440 - 138 L CG 26.536 - -S2 -2 0.502766202778 N -3 0.568308552883 E -4 0.666829533587 L -5 0.795490696377 Y -6 0.807202635034 Q -7 0.777947062453 L -8 0.697910119923 E -9 0.674640647247 K -10 0.689293989949 E -11 0.764346105775 P -12 0.804073493623 I -13 0.819196672183 V -14 0.799913886921 G -15 0.817720524957 A -16 0.838069022833 E -17 0.871449940493 T -18 0.883556683113 F -19 0.890549952313 Y -20 0.899583147219 V -21 0.886165104566 D -22 0.88044282582 G -23 0.86480212381 A -24 0.861072745781 A -25 0.837190725637 N -26 0.815899249048 R -27 0.812445988469 E -28 0.823290555308 T -29 0.852759227281 K -30 0.868611400413 L -31 0.891333894769 G -32 0.903261720315 K -33 0.915651421653 A -34 0.918417890225 G -35 0.928264852639 Y -36 0.924608482205 V -37 0.914727762536 T -38 0.807424675911 N -39 0.745935615773 R -40 0.719647825063 G -41 0.769315304649 R -42 0.818487674878 Q -43 0.843834405468 K -44 0.863574450842 V -45 0.869002717331 V -46 0.858965277278 T -47 0.848859757324 L -48 0.8333416206 T -49 0.845785338676 D -50 0.865502220422 T -51 0.896031390327 T -52 0.912717935825 N -53 0.916538320545 Q -54 0.919082789703 K -55 0.913738826987 T -56 0.904212836783 E -57 0.882743711524 L -58 0.874511574467 Q -59 0.873060134915 A -60 0.882077093003 I -61 0.884303839704 Y -62 0.885531769601 L -63 0.890078500485 A -64 0.8832409784 L -65 0.87126004534 Q -66 0.838227847878 D -67 0.821659693205 S -68 0.818000805798 G -69 0.8487728978 L -70 0.882134088235 E -71 0.9080548378 V -72 0.911299086209 N -73 0.913702978481 I -74 0.911957659974 V -75 0.908831326963 T -76 0.898346357279 D -77 0.889071939952 S -78 0.887564216021 Q -79 0.878045455151 Y -80 0.869700373336 A -81 0.851832440996 L -82 0.851671950727 G -83 0.851466169421 I -84 0.850029710381 I -85 0.815441981313 Q -86 0.754008339108 A -87 0.714823957799 Q -88 0.652720677933 P -89 0.603590282965 D -90 0.501529002234 Q -91 0.474206040691 S -93 0.669981417807 S -94 0.831535821541 E -95 0.875248907551 L -96 0.901936116361 V -97 0.903874079747 N -98 0.90325814915 Q -99 0.90508742315 I -100 0.909510566712 I -101 0.913145644908 E -102 0.903619551245 Q -103 0.886044651683 L -104 0.858033975916 I -105 0.834858727034 K -106 0.832843641804 K -107 0.853648786591 E -108 0.884376611618 K -109 0.906588282183 V -110 0.912393201648 Y -111 0.911358089699 L -112 0.900363501644 A -113 0.896530146564 W -114 0.891605093799 V -118 0.61391863657 K -119 0.500526595361 G -120 0.440555256578 I -121 0.494117784185 G -122 0.61205678098 G -123 0.793140086681 N -132 0.747086686744 A -133 0.675365585498 G -134 0.571478829096 I -135 0.494554321939 R -136 0.420362374844 K -137 0.371069993551 V -138 0.341143805512 L - -pH -6.80 diff --git a/train_model/shifts/5349.tab b/train_model/shifts/5349.tab deleted file mode 100644 index e1a5655..0000000 --- a/train_model/shifts/5349.tab +++ /dev/null @@ -1,508 +0,0 @@ -REMARK 67 F N 118.500 76.893 47.149 -REMARK 67 F HN 7.850 76.893 47.149 -REMARK 67 F CA 59.200 76.893 47.149 -REMARK 67 F HA 4.730 76.893 47.149 -REMARK 67 F CB 40.000 76.893 47.149 -REMARK 68 Q N 121.000 80.517 47.149 -REMARK 68 Q HN 7.840 80.517 47.149 -REMARK 68 Q CA 58.700 80.517 47.149 -REMARK 68 Q HA 4.180 80.517 47.149 -REMARK 68 Q CB 29.000 80.517 47.149 -REMARK 68 Q CG 34.100 80.517 47.149 -REMARK 69 E N 120.200 81.970 47.149 -REMARK 69 E HN 8.270 81.970 47.149 -REMARK 69 E CA 59.200 81.970 47.149 -REMARK 69 E HA 4.180 81.970 47.149 -REMARK 69 E CB 29.200 81.970 47.149 -REMARK 69 E CG 36.500 81.970 47.149 -REMARK 70 E N 121.800 81.723 47.149 -REMARK 70 E HN 8.170 81.723 47.149 -REMARK 70 E CA 59.400 81.723 47.149 -REMARK 70 E HA 4.080 81.723 47.149 -REMARK 70 E CB 30.100 81.723 47.149 -REMARK 70 E CG 36.600 81.723 47.149 -REMARK 71 A N 122.800 81.150 47.149 -REMARK 71 A HN 8.600 81.150 47.149 -REMARK 71 A CA 54.800 81.150 47.149 -REMARK 71 A HA 3.380 81.150 47.149 -REMARK 71 A CB 18.500 81.150 47.149 -REMARK 72 N N 116.700 81.083 47.149 -REMARK 72 N HN 7.940 81.083 47.149 -REMARK 72 N CA 55.200 81.083 47.149 -REMARK 72 N HA 4.510 81.083 47.149 -REMARK 72 N CB 38.300 81.083 47.149 -REMARK 73 I N 122.200 80.367 47.149 -REMARK 73 I HN 7.830 80.367 47.149 -REMARK 73 I CA 64.100 80.367 47.149 -REMARK 73 I HA 3.760 80.367 47.149 -REMARK 73 I CB 38.100 80.367 47.149 -REMARK 74 Y N 119.100 79.530 47.149 -REMARK 74 Y HN 7.810 79.530 47.149 -REMARK 74 Y CA 61.200 79.530 47.149 -REMARK 74 Y HA 4.280 79.530 47.149 -REMARK 74 Y CB 38.600 79.530 47.149 - -DATA SEQUENCE MARRKRRNFN KQATEILNEY FYSHLSNPYP SEEAKEELAK KSGITVSQVS -DATA SEQUENCE NWFGNKRIRY KKNIGKFQEE ANIYAAKTAV TA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M CA 55.500 - 1 M HA 4.470 - 1 M CB 33.100 - 1 M CG 31.100 - 2 A N 127.200 - 2 A HN 8.530 - 2 A CA 52.400 - 2 A HA 4.400 - 2 A CB 19.400 - 3 R N 123.700 - 3 R HN 8.570 - 3 R CA 56.100 - 3 R HA 4.370 - 3 R CB 31.100 - 3 R CG 27.500 - 4 R N 121.600 - 4 R HN 8.430 - 4 R CA 55.700 - 4 R HA 4.380 - 4 R CB 31.300 - 4 R CG 27.400 - 5 K N 123.200 - 5 K HN 8.340 - 5 K CA 56.000 - 5 K HA 4.350 - 5 K CB 33.300 - 5 K CG 24.900 - 6 R N 126.500 - 6 R HN 8.480 - 6 R CA 56.500 - 6 R HA 4.210 - 6 R CB 31.500 - 7 R N 123.500 - 7 R HN 7.980 - 7 R CA 54.800 - 7 R HA 4.370 - 7 R CB 32.300 - 7 R CG 26.900 - 8 N N 121.400 - 8 N HN 8.540 - 8 N CA 52.700 - 8 N HA 4.540 - 8 N CB 38.400 - 9 F N 123.900 - 9 F HN 9.340 - 9 F CA 55.400 - 9 F HA 4.930 - 9 F CB 38.500 - 10 N N 121.200 - 10 N HN 8.890 - 10 N CA 52.900 - 10 N HA 4.680 - 10 N CB 38.900 - 11 K N 122.400 - 11 K HN 8.700 - 11 K CA 59.200 - 11 K HA 4.200 - 11 K CB 32.500 - 12 Q N 118.700 - 12 Q HN 8.390 - 12 Q CA 59.200 - 12 Q HA 4.150 - 12 Q CB 28.100 - 12 Q CG 34.500 - 13 A N 121.800 - 13 A HN 7.850 - 13 A CA 54.900 - 13 A HA 4.000 - 13 A CB 18.400 - 14 T N 111.700 - 14 T HN 8.010 - 14 T CA 66.800 - 14 T HA 3.610 - 14 T CB 68.500 - 15 E N 122.400 - 15 E HN 8.310 - 15 E CA 60.000 - 15 E HA 4.330 - 15 E CB 29.700 - 15 E CG 37.800 - 16 I N 121.200 - 16 I HN 7.370 - 16 I CA 64.300 - 16 I HA 3.780 - 16 I CB 38.200 - 17 L N 122.500 - 17 L HN 7.690 - 17 L CA 58.300 - 17 L HA 3.590 - 17 L CB 37.600 - 17 L CG 25.800 - 18 N N 119.100 - 18 N HN 8.540 - 18 N CA 56.300 - 18 N HA 4.650 - 18 N CB 37.800 - 19 E N 120.800 - 19 E HN 8.430 - 19 E CA 60.300 - 19 E HA 4.010 - 19 E CB 29.200 - 19 E CG 36.900 - 20 Y N 120.600 - 20 Y HN 7.800 - 20 Y CA 62.500 - 20 Y HA 4.150 - 20 Y CB 38.600 - 21 F N 123.700 - 21 F HN 9.420 - 21 F CA 64.100 - 21 F HA 3.970 - 21 F CB 39.800 - 22 Y N 113.000 - 22 Y HN 8.840 - 22 Y CA 62.900 - 22 Y HA 4.080 - 22 Y CB 37.500 - 23 S N 114.000 - 23 S HN 7.710 - 23 S CA 59.400 - 23 S HA 4.530 - 23 S CB 63.800 - 24 H N 121.600 - 24 H HN 7.570 - 24 H CA 55.700 - 24 H HA 4.730 - 24 H CB 27.500 - 25 L N 122.200 - 25 L HN 7.120 - 25 L CA 58.000 - 25 L HA 3.450 - 25 L CB 42.600 - 25 L CG 26.600 - 26 S N 110.500 - 26 S HN 8.140 - 26 S CA 59.700 - 26 S HA 4.290 - 26 S CB 63.000 - 27 N N 116.300 - 27 N HN 7.660 - 27 N CA 52.700 - 27 N HA 5.140 - 27 N CB 38.500 - 28 P CA 63.500 - 28 P HA 4.730 - 28 P CB 27.930 - 29 Y N 120.800 - 29 Y HN 7.850 - 29 Y CA 55.700 - 29 Y HA 4.720 - 29 Y CB 38.300 - 30 P CA 62.500 - 30 P HA 4.220 - 30 P CB 30.900 - 30 P CG 26.200 - 31 S CA 57.100 - 31 S HA 4.440 - 31 S CB 65.000 - 32 E N 122.000 - 32 E HN 9.090 - 32 E CA 60.600 - 32 E HA 3.870 - 32 E CB 29.000 - 32 E CG 36.100 - 33 E N 119.100 - 33 E HN 8.600 - 33 E CA 59.800 - 33 E HA 4.080 - 33 E CB 29.300 - 33 E CG 36.800 - 34 A N 125.100 - 34 A HN 7.840 - 34 A CA 54.800 - 34 A HA 4.170 - 34 A CB 18.000 - 35 K N 118.500 - 35 K HN 8.800 - 35 K CA 61.000 - 35 K HA 3.630 - 35 K CB 33.700 - 35 K CG 27.000 - 36 E N 119.100 - 36 E HN 7.920 - 36 E CA 59.600 - 36 E HA 3.900 - 36 E CB 29.200 - 36 E CG 36.300 - 37 E N 121.600 - 37 E HN 7.740 - 37 E CA 59.500 - 37 E HA 4.080 - 37 E CB 29.500 - 37 E CG 36.100 - 38 L N 120.400 - 38 L HN 8.480 - 38 L CA 57.800 - 38 L HA 3.830 - 38 L CB 42.400 - 38 L CG 26.800 - 39 A N 126.100 - 39 A HN 8.670 - 39 A CA 55.800 - 39 A HA 3.590 - 39 A CB 18.300 - 40 K N 118.500 - 40 K HN 7.890 - 40 K CA 59.300 - 40 K HA 4.020 - 40 K CB 32.400 - 40 K CG 25.200 - 41 K N 117.900 - 41 K HN 8.140 - 41 K CA 59.000 - 41 K HA 4.080 - 41 K CB 33.800 - 41 K CG 25.900 - 43 G N 111.500 - 43 G HN 8.050 - 43 G CA 46.200 - 43 G HA2 4.070 - 43 G HA3 3.900 - 44 I N 115.400 - 44 I HN 7.440 - 44 I CA 59.800 - 44 I HA 4.830 - 44 I CB 38.300 - 45 T N 109.700 - 45 T HN 8.780 - 45 T CA 60.900 - 45 T HA 4.600 - 45 T CB 71.400 - 46 V N 121.000 - 46 V HN 8.880 - 46 V CA 67.600 - 46 V HA 3.510 - 46 V CB 31.500 - 47 S N 116.700 - 47 S HN 8.320 - 47 S CA 62.400 - 47 S HA 4.290 - 47 S CB 62.500 - 48 Q N 122.100 - 48 Q HN 7.830 - 48 Q CA 59.600 - 48 Q HA 4.400 - 48 Q CG 35.100 - 49 V N 123.700 - 49 V HN 8.600 - 49 V CA 67.700 - 49 V HA 3.680 - 49 V CB 31.900 - 50 S N 117.300 - 50 S HN 8.910 - 50 S CA 63.000 - 50 S HA 4.250 - 50 S CB 62.600 - 51 N N 121.600 - 51 N HN 8.780 - 51 N CA 55.500 - 51 N HA 4.570 - 51 N CB 37.800 - 52 W N 123.700 - 52 W HN 8.560 - 52 W CA 61.800 - 52 W HA 4.800 - 52 W CB 29.400 - 53 F N 118.700 - 53 F HN 8.920 - 53 F CA 63.600 - 53 F HA 3.900 - 53 F CB 39.700 - 54 G N 108.200 - 54 G HN 8.270 - 54 G CA 48.400 - 54 G HA2 4.080 - 54 G HA3 3.850 - 55 N N 119.500 - 55 N HN 8.230 - 55 N CA 55.700 - 55 N HA 4.460 - 55 N CB 38.300 - 56 K N 121.600 - 56 K HN 8.310 - 56 K CA 58.100 - 56 K HA 3.290 - 56 K CB 32.000 - 56 K CG 21.600 - 57 R N 115.600 - 57 R HN 8.480 - 57 R CA 61.200 - 57 R HA 3.960 - 57 R CB 32.300 - 58 I N 118.100 - 58 I HN 7.360 - 58 I CA 63.000 - 58 I HA 4.060 - 58 I CB 37.300 - 59 R N 121.400 - 59 R HN 8.330 - 59 R CA 60.400 - 59 R HA 3.990 - 60 Y N 121.600 - 60 Y HN 8.700 - 60 Y CA 61.200 - 60 Y HA 3.990 - 60 Y CB 39.000 - 61 K N 115.800 - 61 K HN 7.320 - 61 K CA 58.600 - 61 K HA 3.950 - 61 K CB 32.400 - 61 K CG 25.400 - 62 K N 118.300 - 62 K HN 7.610 - 62 K CA 57.900 - 62 K HA 4.200 - 62 K CB 33.200 - 62 K CG 25.000 - 63 N N 118.300 - 63 N HN 7.640 - 63 N CA 52.400 - 63 N HA 4.910 - 63 N CB 38.800 - 64 I N 123.800 - 64 I HN 8.070 - 64 I CA 64.600 - 64 I HA 3.830 - 64 I CB 38.300 - 65 G N 109.500 - 65 G HN 8.580 - 65 G CA 46.700 - 65 G HA2 3.950 - 65 G HA3 3.950 - 66 K N 122.200 - 66 K HN 7.710 - 66 K CA 57.800 - 66 K HA 4.170 - 66 K CB 32.500 - 66 K CG 24.800 - 75 A N 124.100 - 75 A HN 8.050 - 75 A CA 53.700 - 75 A HA 4.270 - 75 A CB 18.600 - 76 A N 121.600 - 76 A HN 7.760 - 76 A CA 53.100 - 76 A HA 4.290 - 76 A CB 18.800 - 77 K N 120.000 - 77 K HN 7.930 - 77 K CA 57.000 - 77 K HA 4.330 - 77 K CB 33.000 - 77 K CG 25.000 - 78 T N 114.200 - 78 T HN 7.910 - 78 T CA 62.000 - 78 T HA 4.340 - 78 T CB 69.800 - 79 A N 127.200 - 79 A HN 8.070 - 79 A CA 52.500 - 79 A HA 4.400 - 79 A CB 19.300 - 80 V N 120.200 - 80 V HN 8.100 - 80 V CA 62.300 - 80 V HA 4.220 - 80 V CB 32.900 - 81 T N 119.100 - 81 T HN 8.210 - 81 T CA 61.600 - 81 T HA 4.400 - 81 T CB 70.000 - 82 A N 106.800 - 82 A HN 8.000 - 82 A CA 53.900 - 82 A HA 4.170 - 82 A CB 20.300 - -S2 -1 0.193237186893 M -2 0.251584071509 A -3 0.357288323554 R -4 0.416749115807 R -5 0.469768060629 K -6 0.533542838758 R -7 0.645483837505 R -8 0.690632224235 N -9 0.750556616552 F -10 0.741169639061 N -11 0.785482313141 K -12 0.825576916344 Q -13 0.878283421235 A -14 0.895458321265 T -15 0.891907581816 E -16 0.889921824243 I -17 0.889401825737 L -18 0.883193069863 N -19 0.891728744824 E -20 0.903977138846 Y -21 0.918738997401 F -22 0.893150122419 Y -23 0.855683375075 S -24 0.830231159897 H -25 0.837993966425 L -26 0.83292370447 S -27 0.803515033959 N -28 0.745296328956 P -29 0.686837104183 Y -30 0.707057800942 P -31 0.760152990278 S -32 0.857377701949 E -33 0.878725295539 E -34 0.88703220241 A -35 0.895509515618 K -36 0.894743156866 E -37 0.891870631986 E -38 0.883318404736 L -39 0.880787185401 A -40 0.863321858506 K -41 0.820314158586 K -43 0.769660265614 G -44 0.810555352471 I -45 0.851866516744 T -46 0.894166882293 V -47 0.895613915221 S -48 0.898428054303 Q -49 0.895741742911 V -50 0.886142993361 S -51 0.885204124418 N -52 0.889781349479 W -53 0.897985020112 F -54 0.882234110739 G -55 0.878904375332 N -56 0.877415462101 K -57 0.89041010684 R -58 0.881988421156 I -59 0.883166309565 R -60 0.87038658647 Y -61 0.846299431556 K -62 0.812791110815 K -63 0.786324656788 N -64 0.773482915097 I -65 0.732012863586 G -66 0.699959921721 K -75 0.575722420692 A -76 0.454401871479 A -77 0.336163708587 K -78 0.245540537494 T -79 0.19860271922 A -80 0.13745083831 V -81 0.0960681080623 T -82 0.0617421670182 A - -pH -7.00 diff --git a/train_model/shifts/5350.tab b/train_model/shifts/5350.tab deleted file mode 100644 index e75e42c..0000000 --- a/train_model/shifts/5350.tab +++ /dev/null @@ -1,716 +0,0 @@ -REMARK SHIFT outlier: 16 I N, SPARTA prediction error -15.686 ppm - -DATA SEQUENCE AEQATKSVLF VCLGNICRSP IAEAVFRKLV TDQNISENWR VDSAATSGYE -DATA SEQUENCE IGNPPDYRGQ SCMKRHGIPM SHVARQITKE DFATFDYILC MDESNLRDLN -DATA SEQUENCE RKSNQVKTCK AKIELLGSYD PQKQLIIEDP YYGNDSDFET VYQQCVRCCR -DATA SEQUENCE AFLEKAH - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 7 S N 114.620 - 7 S HN 9.030 - 7 S HA 6.100 - 7 S CA 56.720 - 7 S C 173.460 - 8 V N 121.880 - 8 V HN 9.250 - 8 V HA 5.160 - 8 V CA 59.310 - 8 V C 169.320 - 9 L N 128.450 - 9 L HN 7.980 - 9 L CA 51.120 - 10 F N 125.300 - 10 F HN 8.200 - 10 F HA 5.160 - 10 F CA 56.930 - 12 C CA 57.480 - 12 C C 175.060 - 13 L N 118.810 - 13 L HN 7.100 - 13 L CA 57.680 - 13 L C 178.060 - 14 G N 103.110 - 14 G HN 8.560 - 14 G HA2 4.250 - 14 G CA 45.670 - 14 G C 174.650 - 15 N N 118.750 - 15 N HN 9.130 - 15 N CA 54.880 - 15 N C 172.000 - 16 I HN 7.550 - 16 I HA 5.030 - 16 I CA 63.000 - 16 I C 177.780 - 17 C N 122.220 - 17 C HN 9.580 - 17 C HA 4.770 - 17 C CA 59.690 - 17 C C 175.280 - 18 R N 118.740 - 18 R HN 9.860 - 18 R CA 60.260 - 18 R C 176.870 - 19 S N 117.360 - 19 S HN 10.050 - 19 S CA 64.290 - 20 P CA 65.740 - 20 P C 179.360 - 21 I N 118.450 - 21 I HN 6.510 - 21 I HA 3.860 - 21 I CA 65.600 - 21 I C 176.300 - 22 A N 122.680 - 22 A HN 7.830 - 22 A HA 5.150 - 22 A CA 57.000 - 22 A C 176.810 - 23 E N 115.000 - 23 E HN 7.850 - 23 E HA 3.800 - 23 E CA 58.860 - 23 E C 176.880 - 24 A N 121.320 - 24 A HN 7.620 - 24 A HA 3.990 - 24 A CA 55.090 - 24 A C 181.230 - 25 V N 120.460 - 25 V HN 8.900 - 25 V HA 4.640 - 25 V CA 66.830 - 25 V C 177.210 - 26 F N 121.680 - 26 F HN 8.700 - 26 F CA 63.410 - 26 F C 176.880 - 27 R N 116.630 - 27 R HN 8.870 - 27 R CA 59.980 - 27 R C 179.240 - 28 K N 119.100 - 28 K HN 8.520 - 28 K HA 4.900 - 28 K CA 60.010 - 28 K C 179.570 - 29 L N 121.560 - 29 L HN 7.900 - 29 L HA 4.640 - 29 L CA 58.460 - 29 L C 180.000 - 30 V N 109.960 - 30 V HN 7.920 - 30 V HA 3.630 - 30 V CA 64.980 - 30 V C 178.200 - 31 T N 119.750 - 31 T HN 7.920 - 31 T HA 4.120 - 31 T CA 67.120 - 31 T C 178.230 - 32 D N 125.340 - 32 D HN 8.950 - 32 D HA 6.100 - 32 D CA 57.300 - 32 D C 178.020 - 33 Q N 115.100 - 33 Q HN 7.480 - 33 Q HA 4.330 - 33 Q CA 55.830 - 33 Q C 174.660 - 34 N N 115.620 - 34 N HN 8.060 - 34 N HA 4.770 - 34 N CA 54.790 - 34 N C 175.420 - 35 I N 110.060 - 35 I HN 8.250 - 35 I HA 4.910 - 35 I CA 61.000 - 35 I C 177.330 - 36 S N 118.940 - 36 S HN 8.060 - 36 S HA 3.990 - 36 S CA 59.400 - 36 S C 176.010 - 37 E N 116.590 - 37 E HN 8.240 - 37 E CA 58.000 - 37 E C 176.680 - 38 N N 116.070 - 38 N HN 7.960 - 38 N HA 4.800 - 38 N CA 53.640 - 38 N C 173.810 - 39 W N 119.430 - 39 W HN 7.830 - 39 W HA 5.540 - 39 W CA 56.760 - 39 W C 175.370 - 40 R N 125.010 - 40 R HN 9.190 - 40 R HA 4.900 - 40 R CA 55.400 - 40 R C 174.690 - 41 V N 125.440 - 41 V HN 8.820 - 41 V HA 5.580 - 41 V CA 60.050 - 41 V C 173.990 - 42 D N 124.520 - 42 D HN 8.480 - 42 D HA 5.220 - 42 D CA 52.550 - 42 D C 174.260 - 43 S N 114.600 - 43 S HN 8.990 - 43 S HA 5.440 - 43 S CA 58.130 - 43 S C 176.530 - 44 A N 118.090 - 44 A HN 8.530 - 44 A HA 4.760 - 44 A CA 51.070 - 44 A C 174.070 - 45 A N 119.040 - 45 A HN 9.060 - 45 A HA 4.380 - 45 A CA 49.230 - 45 A C 179.430 - 46 T N 108.890 - 46 T HN 8.730 - 46 T HA 4.230 - 46 T CA 64.480 - 46 T C 175.970 - 47 S N 118.480 - 47 S HN 8.150 - 47 S HA 4.070 - 47 S CA 57.560 - 47 S C 174.620 - 48 G N 108.660 - 48 G HN 8.470 - 48 G CA 44.870 - 48 G C 176.270 - 49 Y N 118.680 - 49 Y HN 7.580 - 49 Y CA 60.420 - 49 Y C 176.970 - 50 E N 115.210 - 50 E HN 8.550 - 50 E HA 4.480 - 50 E CA 54.100 - 50 E C 175.140 - 51 I N 115.540 - 51 I HN 6.660 - 51 I CA 63.670 - 51 I C 176.870 - 52 G N 112.140 - 52 G HN 8.780 - 52 G HA2 4.640 - 52 G CA 44.860 - 52 G C 174.120 - 53 N N 120.410 - 53 N HN 8.110 - 53 N HA 5.230 - 53 N CA 51.640 - 55 P CA 62.790 - 55 P C 176.150 - 56 D N 122.330 - 56 D HN 8.380 - 56 D HA 4.250 - 56 D CA 54.850 - 56 D C 178.530 - 57 Y N 128.670 - 57 Y HN 9.180 - 57 Y CA 61.450 - 57 Y C 176.410 - 58 R N 119.290 - 58 R HN 9.060 - 58 R CA 58.110 - 58 R C 180.460 - 59 G N 110.150 - 59 G HN 7.190 - 59 G HA2 4.250 - 59 G CA 47.340 - 60 Q CA 59.630 - 60 Q C 179.150 - 61 S N 115.220 - 61 S HN 8.300 - 61 S HA 3.990 - 61 S CA 61.510 - 65 R CA 54.500 - 65 R C 175.710 - 66 H N 115.990 - 66 H HN 7.620 - 66 H CA 55.800 - 66 H C 173.700 - 67 G N 110.330 - 67 G HN 7.900 - 67 G HA2 3.990 - 67 G CA 46.810 - 67 G C 174.300 - 68 I N 121.280 - 68 I HN 8.130 - 68 I HA 4.520 - 68 I CA 57.660 - 70 M N 114.120 - 70 M HN 8.210 - 70 M HA 4.250 - 70 M CA 55.640 - 70 M C 174.200 - 71 S N 122.470 - 71 S HN 8.790 - 71 S HA 4.770 - 71 S CA 57.300 - 71 S C 172.680 - 72 H N 123.760 - 72 H HN 8.210 - 72 H HA 4.770 - 72 H CA 56.270 - 72 H C 171.520 - 73 V N 124.070 - 73 V HN 7.090 - 73 V HA 3.960 - 73 V CA 61.210 - 73 V C 174.600 - 74 A N 127.940 - 74 A HN 8.720 - 74 A HA 4.640 - 74 A CA 53.040 - 74 A C 178.920 - 75 R N 120.230 - 75 R HN 8.970 - 75 R HA 4.770 - 75 R CA 53.880 - 75 R C 172.460 - 76 Q N 123.140 - 76 Q HN 8.880 - 76 Q HA 4.090 - 76 Q CA 54.620 - 76 Q C 175.390 - 77 I N 126.680 - 77 I HN 9.000 - 77 I CA 61.780 - 77 I C 173.310 - 78 T N 119.510 - 78 T HN 9.500 - 78 T HA 4.790 - 78 T CA 59.610 - 78 T C 175.720 - 79 K N 118.670 - 79 K HN 8.770 - 79 K HA 4.190 - 79 K CA 59.620 - 79 K C 180.900 - 80 E N 120.370 - 80 E HN 7.950 - 80 E HA 3.990 - 80 E CA 59.440 - 80 E C 177.470 - 81 D N 119.840 - 81 D HN 8.030 - 81 D HA 3.990 - 81 D CA 58.460 - 81 D C 178.190 - 82 F N 118.960 - 82 F HN 8.120 - 82 F HA 4.130 - 82 F CA 59.830 - 82 F C 175.920 - 83 A N 119.840 - 83 A HN 7.470 - 83 A HA 4.510 - 83 A CA 53.150 - 83 A C 177.860 - 84 T N 108.160 - 84 T HN 7.600 - 84 T HA 4.220 - 84 T CA 63.100 - 84 T C 174.650 - 85 F N 121.490 - 85 F HN 7.410 - 85 F HA 4.730 - 85 F CA 58.990 - 85 F C 174.440 - 86 D N 118.100 - 86 D HN 8.230 - 86 D HA 4.250 - 86 D CA 57.000 - 86 D C 177.190 - 87 Y N 115.940 - 87 Y HN 7.860 - 87 Y HA 5.170 - 87 Y CA 57.010 - 87 Y C 174.110 - 88 I N 123.540 - 88 I HN 9.020 - 88 I HA 4.510 - 88 I CA 60.720 - 88 I C 173.540 - 89 L N 125.440 - 89 L HN 8.330 - 89 L HA 5.560 - 89 L CA 51.800 - 89 L C 176.130 - 90 C N 118.810 - 90 C HN 9.270 - 90 C HA 6.280 - 90 C CA 54.710 - 91 M N 128.100 - 91 M HN 10.100 - 91 M CA 56.900 - 91 M C 176.590 - 92 D N 117.720 - 92 D HN 7.990 - 92 D HA 4.930 - 92 D CA 52.520 - 93 E CA 59.690 - 93 E C 178.910 - 94 S N 118.680 - 94 S HN 8.380 - 94 S HA 4.270 - 94 S CA 61.670 - 94 S C 176.910 - 95 N N 120.580 - 95 N HN 8.680 - 95 N CA 56.180 - 95 N C 177.030 - 96 L N 117.700 - 96 L HN 7.940 - 96 L HA 4.120 - 98 D C 179.210 - 99 L N 119.950 - 99 L HN 8.790 - 99 L CA 57.880 - 99 L C 178.990 - 100 N N 119.560 - 100 N HN 8.830 - 100 N HA 4.510 - 100 N CA 56.270 - 101 R CA 59.450 - 101 R C 179.330 - 102 K N 119.610 - 102 K HN 8.050 - 102 K HA 3.860 - 102 K CA 59.080 - 102 K C 179.200 - 103 S N 115.220 - 103 S HN 8.420 - 103 S CA 61.020 - 103 S C 175.020 - 104 N N 118.400 - 104 N HN 7.170 - 104 N HA 4.630 - 104 N CA 54.630 - 104 N C 175.800 - 109 C N 126.280 - 109 C HN 8.670 - 109 C HA 4.380 - 109 C CA 58.230 - 109 C C 173.650 - 110 K N 129.080 - 110 K HN 8.590 - 110 K HA 4.360 - 110 K CA 56.950 - 110 K C 176.370 - 111 A N 122.750 - 111 A HN 7.500 - 111 A HA 4.120 - 111 A CA 53.230 - 111 A C 177.560 - 112 K N 122.160 - 112 K HN 7.680 - 112 K HA 4.380 - 112 K CA 56.010 - 112 K C 175.320 - 113 I N 127.170 - 113 I HN 8.530 - 113 I HA 5.050 - 113 I CA 60.990 - 113 I C 178.340 - 114 E N 124.800 - 114 E HN 8.920 - 114 E HA 4.790 - 114 E CA 53.820 - 114 E C 175.510 - 115 L N 121.210 - 115 L HN 8.950 - 115 L HA 4.640 - 115 L CA 53.880 - 116 L N 131.180 - 116 L HN 10.040 - 116 L HA 5.820 - 116 L CA 58.400 - 116 L C 178.120 - 117 G N 105.000 - 117 G HN 10.050 - 117 G CA 46.400 - 117 G C 176.950 - 118 S N 117.550 - 118 S HN 7.930 - 118 S HA 4.050 - 118 S CA 61.650 - 125 L N 122.310 - 125 L HN 7.290 - 125 L HA 3.730 - 125 L CA 58.160 - 125 L C 178.190 - 126 I N 118.620 - 126 I HN 8.130 - 126 I HA 4.070 - 126 I CA 58.610 - 126 I C 175.800 - 127 I N 129.270 - 127 I HN 7.830 - 127 I CA 61.230 - 127 I C 175.140 - 128 E N 127.870 - 128 E HN 8.980 - 128 E HA 4.130 - 128 E CA 56.480 - 128 E C 177.240 - 129 D N 124.720 - 129 D HN 8.860 - 129 D HA 4.640 - 129 D CA 52.270 - 130 P CA 62.200 - 130 P C 176.150 - 131 Y N 122.420 - 131 Y HN 7.440 - 131 Y HA 3.860 - 131 Y CA 62.380 - 131 Y C 177.580 - 132 Y N 116.520 - 132 Y HN 8.690 - 132 Y HA 4.640 - 132 Y CA 58.140 - 132 Y C 175.470 - 133 G N 110.640 - 133 G HN 8.040 - 133 G HA2 4.380 - 133 G CA 44.240 - 133 G C 173.360 - 134 N N 120.260 - 134 N HN 9.460 - 134 N HA 5.290 - 134 N CA 51.190 - 134 N C 171.310 - 135 D N 117.950 - 135 D HN 8.520 - 135 D HA 4.770 - 135 D CA 58.110 - 136 S CA 59.250 - 136 S C 178.840 - 137 D N 122.170 - 137 D HN 7.870 - 137 D HA 5.160 - 137 D CA 57.010 - 137 D C 178.600 - 138 F N 118.530 - 138 F HN 7.790 - 138 F HA 3.740 - 138 F CA 63.430 - 138 F C 176.650 - 139 E N 120.180 - 139 E HN 7.920 - 139 E HA 3.990 - 139 E CA 58.900 - 139 E C 178.620 - 140 T N 118.010 - 140 T HN 8.160 - 140 T CA 67.310 - 140 T C 175.610 - 141 V N 120.820 - 141 V HN 7.730 - 141 V CA 66.900 - 141 V C 177.210 - 142 Y N 121.450 - 142 Y HN 8.690 - 142 Y CA 62.450 - 142 Y C 175.650 - 143 Q N 117.850 - 143 Q HN 8.470 - 143 Q CA 58.850 - 143 Q C 180.020 - 144 Q N 118.260 - 144 Q HN 8.700 - 144 Q CA 60.790 - 144 Q C 178.820 - 145 C N 117.510 - 145 C HN 8.720 - 145 C CA 66.020 - 145 C C 176.930 - 146 V N 120.790 - 146 V HN 8.420 - 146 V CA 67.770 - 146 V C 177.440 - 147 R N 115.510 - 147 R HN 7.430 - 147 R CA 60.340 - 147 R C 180.640 - 148 C N 116.350 - 148 C HN 8.490 - 148 C CA 64.070 - 148 C C 175.440 - 149 C N 116.270 - 149 C HN 8.870 - 149 C CA 65.260 - 149 C C 176.140 - 150 R N 117.810 - 150 R HN 7.850 - 150 R HA 3.780 - 150 R CA 60.230 - 150 R C 178.200 - 151 A N 120.930 - 151 A HN 7.260 - 151 A HA 4.290 - 151 A CA 55.240 - 151 A C 179.900 - 152 F N 120.290 - 152 F HN 8.480 - 152 F HA 4.250 - 152 F CA 60.900 - 152 F C 176.450 - 153 L N 118.180 - 153 L HN 7.760 - 153 L HA 3.730 - 153 L CA 57.270 - 153 L C 178.850 - -S2 -7 0.950395679078 S -8 0.949005239625 V -9 0.938972416146 L -10 0.907689884198 F -12 0.840697228806 C -13 0.837099997321 L -14 0.841782971515 G -15 0.857302810565 N -16 0.861979833314 I -17 0.874884201308 C -18 0.891374032502 R -19 0.906549138614 S -20 0.90820246549 P -21 0.90607991419 I -22 0.907629240799 A -23 0.909014592617 E -24 0.912939781361 A -25 0.917024432698 V -26 0.924180640371 F -27 0.925253227472 R -28 0.920290227563 K -29 0.914685739798 L -30 0.918705581171 V -31 0.920903852282 T -32 0.907773302163 D -33 0.858633481025 Q -34 0.824962199281 N -35 0.815856780039 I -36 0.815776995854 S -37 0.820529814715 E -38 0.818698002568 N -39 0.857082754778 W -40 0.881240827428 R -41 0.904426108479 V -42 0.891184503594 D -43 0.890690149372 S -44 0.880759598885 A -45 0.861125567912 A -46 0.822151411248 T -47 0.793220475753 S -48 0.791815431651 G -49 0.811914446839 Y -50 0.827283498299 E -51 0.819893025798 I -52 0.782088726404 G -53 0.747215086945 N -55 0.795418845964 P -56 0.856341019889 D -57 0.881968945855 Y -58 0.896442752992 R -59 0.899376009559 G -60 0.903785729141 Q -61 0.898659313109 S -65 0.760706325449 R -66 0.732365571316 H -67 0.73328625271 G -68 0.756877460774 I -70 0.812155294397 M -71 0.821822447235 S -72 0.809004131313 H -73 0.81557970655 V -74 0.818589725485 A -75 0.847176686684 R -76 0.846585955617 Q -77 0.86379803891 I -78 0.871704629545 T -79 0.897304296267 K -80 0.901696613624 E -81 0.897776150478 D -82 0.828031844782 F -83 0.761826284612 A -84 0.744355080994 T -85 0.788257745506 F -86 0.85736839999 D -87 0.888149575695 Y -88 0.905693769558 I -89 0.919214595009 L -90 0.920785333111 C -91 0.899672951377 M -92 0.872053596508 D -93 0.859222871687 E -94 0.859923598167 S -95 0.868104582211 N -96 0.876972050626 L -98 0.878634070969 D -99 0.869725993141 L -100 0.872317740251 N -101 0.87331408019 R -102 0.86366748222 K -103 0.827189185189 S -104 0.795275133448 N -109 0.655409701506 C -110 0.639119376019 K -111 0.685593502975 A -112 0.751436188083 K -113 0.828213568792 I -114 0.855089877714 E -115 0.881112914851 L -116 0.909098181609 L -117 0.916978012565 G -118 0.912108675158 S -125 0.849741432434 L -126 0.809047780399 I -127 0.779666921192 I -128 0.773694118791 E -129 0.804104365309 D -130 0.83252530191 P -131 0.849905989984 Y -132 0.846894043436 Y -133 0.861560652422 G -134 0.883345965001 N -135 0.904413710947 D -136 0.911008018304 S -137 0.915147515394 D -138 0.917038515424 F -139 0.912539817472 E -140 0.905124907395 T -141 0.899062218006 V -142 0.90810310212 NONE -143 0.924569298834 Q -144 0.941595195185 Q -145 0.949106838203 C -146 0.94257845549 V -147 0.939221349406 NONE -148 0.931374501377 C -149 0.929100962259 C -150 0.913035464141 R -151 0.89312966174 A -152 0.871629003836 F -153 0.862887000278 L - -pH -5.10 diff --git a/train_model/shifts/5368.tab b/train_model/shifts/5368.tab deleted file mode 100644 index 8f80c27..0000000 --- a/train_model/shifts/5368.tab +++ /dev/null @@ -1,960 +0,0 @@ -REMARK 41 I HN 8.367 21.957 12.883 -REMARK 41 I C 175.259 21.957 12.883 -REMARK 41 I CA 61.816 21.957 12.883 -REMARK 41 I CB 38.070 21.957 12.883 -REMARK 41 I N 124.791 21.957 12.883 -REMARK 42 V HN 9.120 28.973 12.883 -REMARK 42 V C 176.612 28.973 12.883 -REMARK 42 V CA 61.868 28.973 12.883 -REMARK 42 V CB 33.380 28.973 12.883 -REMARK 42 V N 132.459 28.973 12.883 -REMARK 43 T HN 8.899 33.187 12.883 -REMARK 43 T C 176.310 33.187 12.883 -REMARK 43 T CA 62.116 33.187 12.883 -REMARK 43 T CB 69.470 33.187 12.883 -REMARK 43 T N 126.127 33.187 12.883 -REMARK 44 T HN 9.394 33.437 12.883 -REMARK 44 T C 174.786 33.437 12.883 -REMARK 44 T CA 60.491 33.437 12.883 -REMARK 44 T CB 71.810 33.437 12.883 -REMARK 44 T N 121.807 33.437 12.883 -REMARK 45 I HN 8.417 31.613 12.883 -REMARK 45 I C 172.385 31.613 12.883 -REMARK 45 I CA 58.111 31.613 12.883 -REMARK 45 I CB 39.010 31.613 12.883 -REMARK 45 I N 122.286 31.613 12.883 -REMARK 46 P CA 64.800 27.663 12.883 -REMARK 46 P CB 33.080 27.663 12.883 -REMARK 58 K HN 8.735 21.657 12.883 -REMARK 58 K C 173.028 21.657 12.883 -REMARK 58 K CA 58.113 21.657 12.883 -REMARK 58 K CB 28.730 21.657 12.883 -REMARK 58 K N 122.697 21.657 12.883 -REMARK 59 N HN 8.978 23.917 12.883 -REMARK 59 N C 175.605 23.917 12.883 -REMARK 59 N CA 54.364 23.917 12.883 -REMARK 59 N CB 37.098 23.917 12.883 -REMARK 59 N N 118.531 23.917 12.883 -REMARK 60 I HN 8.675 20.643 12.883 -REMARK 60 I C 172.683 20.643 12.883 -REMARK 60 I CA 60.132 20.643 12.883 -REMARK 60 I CB 38.505 20.643 12.883 -REMARK 60 I N 123.368 20.643 12.883 -REMARK 116 R HN 7.490 21.147 12.883 -REMARK 116 R C 178.119 21.147 12.883 -REMARK 116 R CA 60.140 21.147 12.883 -REMARK 116 R CB 30.470 21.147 12.883 -REMARK 116 R N 122.740 21.147 12.883 -REMARK 117 D HN 8.487 21.097 12.883 -REMARK 117 D C 175.875 21.097 12.883 -REMARK 117 D CA 54.038 21.097 12.883 -REMARK 117 D CB 41.820 21.097 12.883 -REMARK 117 D N 115.171 21.097 12.883 -REMARK 148 R HN 8.341 24.177 12.883 -REMARK 148 R C 177.233 24.177 12.883 -REMARK 148 R CA 55.701 24.177 12.883 -REMARK 148 R CB 31.505 24.177 12.883 -REMARK 148 R N 122.013 24.177 12.883 -REMARK 175 Q HN 7.536 21.000 12.883 -REMARK 175 Q C 177.526 21.000 12.883 -REMARK 175 Q CA 57.078 21.000 12.883 -REMARK 175 Q CB 28.230 21.000 12.883 -REMARK 175 Q N 117.066 21.000 12.883 -REMARK 176 L HN 7.874 24.263 12.883 -REMARK 176 L C 179.127 24.263 12.883 -REMARK 176 L CA 56.776 24.263 12.883 -REMARK 176 L CB 41.350 24.263 12.883 -REMARK 176 L N 117.972 24.263 12.883 - -DATA SEQUENCE GNIFANLFKG LFGKKEMRIL MVGLDAAGKT TILYKLKLGE IVTTIPTIGF -DATA SEQUENCE NVETVEYKNI SFTVWDVGGQ DKIRPLWRHY FQNTQGLIFV VDSNDRERVN -DATA SEQUENCE EAREELMRML AEDELRDAVL LVFANKQDLP NAMNAAEITD KLGLHSLRHR -DATA SEQUENCE NWYIQATCAT SGDGLYEGLD WLSNQLRNQK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 4 F HN 7.852 - 4 F C 177.240 - 4 F CA 61.086 - 4 F CB 38.070 - 4 F N 119.914 - 5 A HN 7.665 - 5 A C 177.236 - 5 A CA 55.284 - 5 A CB 18.300 - 5 A N 120.613 - 8 F HN 7.489 - 8 F C 176.646 - 8 F CA 58.595 - 8 F CB 39.010 - 8 F N 113.850 - 9 K HN 7.233 - 9 K C 174.993 - 9 K CA 58.686 - 9 K CB 32.450 - 9 K N 119.781 - 10 G HN 8.500 - 10 G C 178.059 - 10 G CA 45.847 - 10 G N 108.366 - 11 L HN 7.917 - 11 L C 174.494 - 11 L CA 54.090 - 11 L CB 42.290 - 11 L N 118.453 - 12 F HN 7.461 - 12 F C 177.475 - 12 F CA 56.435 - 12 F CB 38.070 - 12 F N 119.954 - 13 G HN 7.893 - 13 G C 176.620 - 13 G CA 45.569 - 13 G N 109.284 - 15 K HN 7.934 - 15 K C 176.564 - 15 K CA 56.379 - 15 K CB 32.920 - 15 K N 119.648 - 16 E HN 8.588 - 16 E C 175.757 - 16 E CA 57.541 - 16 E CB 30.110 - 16 E N 124.123 - 17 M HN 8.706 - 17 M C 176.054 - 17 M CA 53.858 - 17 M CB 34.790 - 17 M N 124.071 - 18 R HN 8.811 - 18 R C 173.650 - 18 R CA 55.733 - 18 R CB 31.980 - 18 R N 123.981 - 19 I HN 8.731 - 19 I C 174.912 - 19 I CA 59.216 - 19 I CB 39.010 - 19 I N 126.086 - 20 L HN 8.277 - 20 L C 174.921 - 20 L CA 52.714 - 20 L CB 44.160 - 20 L N 128.404 - 21 M HN 9.117 - 21 M C 174.971 - 21 M CA 54.270 - 21 M CB 36.200 - 21 M N 126.159 - 22 V HN 8.506 - 22 V C 172.858 - 22 V CA 57.861 - 22 V CB 36.360 - 22 V N 114.746 - 23 G HN 6.525 - 23 G C 174.217 - 23 G CA 43.590 - 23 G N 102.557 - 24 L HN 10.220 - 24 L C 173.176 - 24 L CA 55.779 - 24 L CB 41.350 - 24 L N 124.712 - 25 D HN 8.805 - 25 D C 178.170 - 25 D CA 55.771 - 25 D CB 40.420 - 25 D N 119.610 - 26 A HN 10.780 - 26 A C 175.227 - 26 A CA 53.653 - 26 A CB 17.000 - 26 A N 122.776 - 27 A HN 7.497 - 27 A C 175.560 - 27 A CA 55.576 - 27 A CB 19.800 - 27 A N 123.122 - 28 G HN 8.611 - 28 G C 176.178 - 28 G CA 45.856 - 28 G N 103.025 - 29 K HN 9.679 - 29 K C 173.973 - 29 K CA 60.019 - 29 K N 122.444 - 30 T HN 9.158 - 30 T C 177.500 - 30 T CA 68.509 - 30 T N 122.124 - 31 T HN 8.913 - 31 T C 175.823 - 31 T CA 68.221 - 31 T N 119.150 - 32 I HN 7.855 - 32 I C 176.777 - 32 I CA 66.959 - 32 I CB 37.600 - 32 I N 121.721 - 33 L HN 8.027 - 33 L C 176.356 - 33 L CA 58.291 - 33 L CB 42.290 - 33 L N 118.273 - 34 Y HN 8.243 - 34 Y C 179.653 - 34 Y CA 61.659 - 34 Y CB 38.070 - 34 Y N 116.389 - 35 K HN 7.968 - 35 K C 179.354 - 35 K CA 56.601 - 35 K CB 31.510 - 35 K N 120.977 - 36 L HN 7.379 - 36 L C 177.277 - 36 L CA 56.531 - 36 L CB 41.350 - 36 L N 114.806 - 37 K HN 7.097 - 37 K C 176.271 - 37 K CA 56.858 - 37 K CB 30.110 - 37 K N 110.244 - 38 L HN 7.997 - 38 L C 175.969 - 38 L CA 55.110 - 38 L CB 42.760 - 38 L N 116.827 - 39 G HN 7.041 - 39 G C 176.411 - 39 G CA 44.605 - 39 G N 103.546 - 40 E HN 8.502 - 40 E C 171.960 - 40 E CA 56.283 - 40 E CB 30.110 - 40 E N 121.121 - 47 T HN 7.362 - 47 T C 177.526 - 47 T CA 60.240 - 47 T CB 69.930 - 47 T N 107.839 - 48 I HN 7.855 - 48 I C 171.617 - 48 I CA 63.698 - 48 I CB 37.600 - 48 I N 124.226 - 49 G HN 8.853 - 49 G C 177.048 - 49 G CA 44.961 - 49 G N 114.564 - 50 F HN 8.320 - 50 F C 173.403 - 50 F CA 54.625 - 50 F CB 40.420 - 50 F N 123.491 - 51 N HN 7.732 - 51 N C 170.727 - 51 N CA 52.459 - 51 N CB 40.420 - 51 N N 122.094 - 52 V HN 8.887 - 52 V C 173.836 - 52 V CA 61.597 - 52 V CB 33.860 - 52 V N 124.898 - 53 E HN 8.813 - 53 E C 175.497 - 53 E CA 54.334 - 53 E CB 32.920 - 53 E N 126.352 - 54 T HN 8.888 - 54 T C 175.495 - 54 T CA 60.160 - 54 T CB 72.280 - 54 T N 115.242 - 55 V HN 8.608 - 55 V C 173.981 - 55 V CA 61.349 - 55 V CB 35.730 - 55 V N 122.218 - 56 E HN 8.539 - 56 E CA 54.824 - 56 E CB 32.450 - 56 E N 126.487 - 57 Y HN 9.164 - 57 Y C 174.776 - 57 Y CA 56.964 - 57 Y CB 40.420 - 57 Y N 125.717 - 61 S HN 8.363 - 61 S C 174.671 - 61 S CA 56.550 - 61 S CB 65.562 - 61 S N 119.964 - 62 F HN 9.189 - 62 F C 172.903 - 62 F CA 56.728 - 62 F CB 41.820 - 62 F N 123.580 - 63 T HN 8.382 - 63 T C 175.675 - 63 T CA 63.054 - 63 T CB 70.870 - 63 T N 119.645 - 64 V HN 9.558 - 64 V C 172.987 - 64 V CA 60.366 - 64 V CB 35.260 - 64 V N 127.205 - 65 W HN 7.530 - 65 W C 176.309 - 65 W CA 57.440 - 65 W CB 30.580 - 65 W N 122.739 - 66 D HN 8.909 - 66 D CA 53.368 - 66 D CB 41.350 - 66 D N 117.297 - 67 V HN 7.852 - 67 V C 176.819 - 67 V CA 59.601 - 67 V CB 31.980 - 67 V N 114.371 - 68 G HN 8.213 - 68 G C 175.236 - 68 G CA 45.214 - 68 G N 107.381 - 69 G HN 8.749 - 69 G C 174.398 - 69 G CA 45.699 - 69 G N 110.323 - 70 Q HN 8.541 - 70 Q C 174.854 - 70 Q CA 56.245 - 70 Q CB 29.170 - 70 Q N 119.360 - 71 D HN 8.568 - 71 D C 176.776 - 71 D CA 56.521 - 71 D CB 40.492 - 71 D N 121.267 - 72 K HN 7.029 - 72 K C 177.180 - 72 K CA 58.900 - 72 K N 115.760 - 74 R HN 9.601 - 74 R C 179.148 - 74 R CA 59.030 - 74 R CB 30.200 - 74 R N 116.538 - 77 W CA 60.500 - 78 R HN 6.905 - 78 R C 175.109 - 78 R CA 58.350 - 78 R N 120.969 - 80 Y HN 7.382 - 80 Y C 176.667 - 80 Y CA 59.200 - 80 Y CB 38.540 - 80 Y N 115.758 - 81 F HN 7.623 - 81 F CA 55.908 - 81 F CB 38.070 - 81 F N 115.435 - 82 Q HN 7.538 - 82 Q C 177.646 - 82 Q CA 57.887 - 82 Q CB 28.700 - 82 Q N 118.477 - 83 N HN 8.834 - 83 N C 175.852 - 83 N CA 54.054 - 83 N CB 37.140 - 83 N N 117.518 - 84 T HN 7.969 - 84 T C 174.880 - 84 T CA 64.919 - 84 T CB 69.000 - 84 T N 117.122 - 85 Q HN 8.647 - 85 Q C 175.035 - 85 Q CA 56.814 - 85 Q CB 31.050 - 85 Q N 124.621 - 86 G HN 7.613 - 86 G C 175.672 - 86 G CA 44.762 - 86 G N 103.996 - 87 L HN 9.301 - 87 L CA 54.430 - 87 L CB 45.570 - 87 L N 126.580 - 88 I HN 9.650 - 88 I C 173.047 - 88 I CA 58.908 - 88 I CB 39.010 - 88 I N 125.710 - 89 F HN 9.283 - 89 F C 174.344 - 89 F CA 56.000 - 89 F CB 43.220 - 89 F N 129.567 - 90 V HN 8.395 - 90 V C 174.393 - 90 V CA 61.621 - 90 V CB 32.910 - 90 V N 128.434 - 91 V HN 8.813 - 91 V C 173.606 - 91 V CA 59.504 - 91 V CB 36.200 - 91 V N 123.207 - 92 D HN 9.183 - 92 D C 173.679 - 92 D CA 53.563 - 92 D CB 40.880 - 92 D N 124.201 - 93 S HN 8.490 - 93 S C 177.524 - 93 S CA 61.300 - 93 S CB 62.910 - 93 S N 123.839 - 94 N HN 9.169 - 94 N C 172.796 - 94 N CA 53.067 - 94 N CB 41.820 - 94 N N 117.895 - 95 D HN 6.983 - 95 D C 174.049 - 95 D CA 51.758 - 95 D CB 39.480 - 95 D N 119.490 - 96 R HN 8.100 - 96 R C 176.599 - 96 R CA 59.067 - 96 R CB 30.110 - 96 R N 124.184 - 97 E HN 8.477 - 97 E C 178.520 - 97 E CA 58.987 - 97 E CB 29.640 - 97 E N 118.610 - 98 R HN 7.397 - 98 R C 178.625 - 98 R CA 56.531 - 98 R CB 31.050 - 98 R N 114.211 - 99 V HN 7.067 - 99 V C 177.096 - 99 V CA 65.782 - 99 V CB 31.670 - 99 V N 121.498 - 100 N HN 8.382 - 100 N C 175.280 - 100 N CA 56.550 - 100 N CB 37.600 - 100 N N 119.645 - 101 E HN 7.748 - 101 E C 177.316 - 101 E CA 59.331 - 101 E CB 29.170 - 101 E N 123.042 - 102 A HN 8.090 - 102 A C 178.479 - 102 A CA 56.032 - 102 A CB 17.900 - 102 A N 121.952 - 103 R HN 8.139 - 103 R C 178.296 - 103 R CA 60.248 - 103 R CB 29.640 - 103 R N 116.863 - 104 E HN 8.119 - 104 E C 177.561 - 104 E CA 59.614 - 104 E CB 29.800 - 104 E N 117.960 - 105 E HN 8.358 - 105 E C 180.055 - 105 E CA 58.612 - 105 E CB 29.800 - 105 E N 117.371 - 106 L HN 8.426 - 106 L C 179.641 - 106 L CA 58.592 - 106 L CB 39.480 - 106 L N 122.908 - 107 M HN 8.500 - 107 M C 178.144 - 107 M CA 57.334 - 107 M CB 30.580 - 107 M N 115.436 - 108 R HN 8.021 - 108 R C 179.859 - 108 R CA 59.693 - 108 R CB 30.740 - 108 R N 119.412 - 109 M HN 7.709 - 109 M C 179.900 - 109 M CA 58.774 - 109 M CB 31.980 - 109 M N 118.958 - 110 L HN 8.033 - 110 L C 177.605 - 110 L CA 55.987 - 110 L CB 40.420 - 110 L N 114.174 - 111 A HN 7.164 - 111 A C 177.090 - 111 A CA 52.237 - 111 A CB 18.700 - 111 A N 120.222 - 112 E HN 7.391 - 112 E C 178.308 - 112 E CA 56.274 - 112 E CB 28.230 - 112 E N 118.736 - 115 L HN 8.909 - 115 L CA 53.368 - 115 L CB 41.350 - 115 L N 117.297 - 118 A HN 7.213 - 118 A C 176.167 - 118 A CA 52.824 - 118 A CB 18.400 - 118 A N 122.369 - 119 V HN 7.608 - 119 V C 178.056 - 119 V CA 62.772 - 119 V CB 32.450 - 119 V N 122.376 - 120 L HN 8.532 - 120 L CA 53.695 - 120 L CB 45.570 - 120 L N 126.853 - 121 L HN 9.274 - 121 L C 172.739 - 121 L CA 52.351 - 121 L CB 46.030 - 121 L N 128.909 - 122 V HN 9.141 - 122 V C 173.984 - 122 V CA 60.074 - 122 V CB 33.390 - 122 V N 126.013 - 123 F HN 8.803 - 123 F C 175.896 - 123 F CA 52.945 - 123 F CB 39.480 - 123 F N 125.332 - 124 A HN 8.704 - 124 A C 174.593 - 124 A CA 50.181 - 124 A CB 18.400 - 124 A N 129.054 - 125 N HN 8.792 - 125 N C 174.657 - 125 N CA 52.911 - 125 N CB 41.350 - 125 N N 121.781 - 126 K HN 7.723 - 126 K C 176.745 - 126 K CA 57.232 - 126 K CB 28.700 - 126 K N 117.152 - 127 Q HN 8.044 - 127 Q C 176.282 - 127 Q CA 57.139 - 127 Q CB 28.860 - 127 Q N 112.969 - 128 D HN 9.834 - 128 D C 174.875 - 128 D CA 54.365 - 128 D CB 40.565 - 128 D N 114.122 - 129 L HN 7.307 - 129 L C 176.655 - 129 L CA 53.258 - 129 L CB 39.519 - 129 L N 122.510 - 130 P CA 64.760 - 130 P CB 32.140 - 131 N HN 8.590 - 131 N C 177.494 - 131 N CA 52.335 - 131 N CB 38.540 - 131 N N 115.070 - 133 M HN 8.252 - 133 M C 178.504 - 133 M CA 56.576 - 133 M CB 35.730 - 133 M N 122.774 - 134 N HN 8.780 - 134 N C 175.152 - 134 N CA 51.520 - 134 N CB 39.010 - 134 N N 118.900 - 135 A HN 8.940 - 135 A C 175.395 - 135 A CA 55.926 - 135 A CB 18.700 - 135 A N 119.446 - 136 A HN 8.439 - 136 A C 180.005 - 136 A CA 55.882 - 136 A CB 19.920 - 136 A N 124.056 - 137 E HN 8.366 - 137 E C 180.124 - 137 E CA 59.318 - 137 E CB 29.640 - 137 E N 121.738 - 138 I HN 8.436 - 138 I C 179.332 - 138 I CA 63.924 - 138 I CB 36.200 - 138 I N 119.426 - 139 T HN 8.236 - 139 T C 177.029 - 139 T CA 67.950 - 139 T CB 67.950 - 139 T N 117.240 - 140 D HN 7.399 - 140 D C 176.172 - 140 D CA 57.595 - 140 D CB 41.350 - 140 D N 120.617 - 141 K HN 8.591 - 141 K C 179.128 - 141 K CA 58.828 - 141 K CB 32.920 - 141 K N 119.094 - 142 L HN 8.384 - 142 L C 178.699 - 142 L CA 55.076 - 142 L CB 41.820 - 142 L N 115.200 - 143 G HN 7.393 - 143 G C 175.426 - 143 G CA 46.413 - 143 G N 104.213 - 144 L HN 7.278 - 144 L C 177.270 - 144 L CA 56.941 - 144 L CB 38.070 - 144 L N 116.144 - 145 H HN 8.036 - 145 H C 177.408 - 145 H CA 58.738 - 145 H CB 30.110 - 145 H N 112.164 - 146 S HN 7.589 - 146 S C 176.847 - 146 S CA 59.088 - 146 S CB 63.840 - 146 S N 113.384 - 147 L HN 7.301 - 147 L C 174.677 - 147 L CA 54.866 - 147 L CB 40.890 - 147 L N 122.626 - 150 R HN 7.810 - 150 R C 174.099 - 150 R CA 53.370 - 150 R CB 32.290 - 150 R N 118.400 - 151 N HN 9.277 - 151 N C 174.045 - 151 N CA 52.763 - 151 N CB 38.401 - 151 N N 127.237 - 152 W HN 7.951 - 152 W C 173.590 - 152 W CA 54.110 - 152 W CB 34.800 - 152 W N 121.543 - 153 Y HN 8.093 - 153 Y C 173.789 - 153 Y CA 56.953 - 153 Y CB 39.940 - 153 Y N 121.835 - 154 I HN 7.078 - 154 I C 172.661 - 154 I CA 57.655 - 154 I CB 41.350 - 154 I N 123.261 - 155 Q HN 8.843 - 155 Q C 170.263 - 155 Q CA 52.595 - 155 Q CB 33.400 - 155 Q N 126.003 - 156 A HN 9.045 - 156 A C 174.934 - 156 A CA 52.486 - 156 A CB 19.300 - 156 A N 133.328 - 157 T HN 8.742 - 157 T C 177.846 - 157 T CA 60.874 - 157 T CB 73.210 - 157 T N 116.332 - 158 C HN 8.429 - 158 C C 173.741 - 158 C CA 57.707 - 158 C CB 28.700 - 158 C N 120.949 - 159 A HN 9.556 - 159 A C 174.606 - 159 A CA 55.672 - 159 A CB 19.800 - 159 A N 132.364 - 160 T HN 7.130 - 160 T C 177.244 - 160 T CA 63.968 - 160 T CB 67.120 - 160 T N 104.038 - 161 S HN 7.623 - 161 S CA 58.321 - 161 S CB 64.310 - 161 S N 115.435 - 162 G HN 8.416 - 162 G C 176.160 - 162 G CA 45.174 - 162 G N 112.863 - 163 D HN 7.970 - 163 D C 173.672 - 163 D CA 56.800 - 163 D CB 41.600 - 163 D N 124.700 - 164 G HN 8.930 - 164 G C 176.437 - 164 G CA 46.600 - 164 G N 113.700 - 165 L HN 7.491 - 165 L C 174.357 - 165 L CA 58.134 - 165 L CB 41.820 - 165 L N 118.667 - 166 Y HN 9.158 - 166 Y C 178.893 - 166 Y CA 62.887 - 166 Y CB 38.070 - 166 Y N 118.944 - 167 E HN 9.740 - 167 E C 176.286 - 167 E CA 61.393 - 167 E CB 28.700 - 167 E N 119.618 - 168 G HN 8.305 - 168 G CA 48.018 - 168 G N 105.552 - 169 L HN 8.420 - 169 L C 174.293 - 169 L CA 57.707 - 169 L CB 41.350 - 169 L N 121.078 - 170 D HN 9.247 - 170 D C 178.604 - 170 D CA 57.429 - 170 D CB 41.350 - 170 D N 123.764 - 171 W HN 7.300 - 171 W C 177.925 - 171 W CA 63.048 - 171 W CB 27.300 - 171 W N 119.788 - 172 L HN 8.185 - 172 L C 178.917 - 172 L CA 58.640 - 172 L CB 42.760 - 172 L N 118.916 - 173 S HN 8.829 - 173 S C 177.872 - 173 S CA 62.043 - 173 S CB 62.043 - 173 S N 113.894 - 174 N HN 7.720 - 174 N C 176.232 - 174 N CA 56.700 - 174 N CB 38.700 - 174 N N 118.800 - 177 R HN 7.741 - 177 R C 178.518 - 177 R CA 58.342 - 177 R CB 30.570 - 177 R N 118.335 - 178 N HN 7.466 - 178 N C 176.601 - 178 N CA 53.429 - 178 N CB 38.540 - 178 N N 116.099 - 179 Q HN 7.561 - 179 Q C 174.909 - 179 Q CA 56.059 - 179 Q CB 29.640 - 179 Q N 120.034 - 180 K HN 7.945 - 180 K C 175.026 - 180 K CA 57.912 - 180 K CB 33.670 - 180 K N 127.970 - -S2 -4 0.861872540626 F -5 0.852681291982 A -8 0.839036056257 F -9 0.859236556407 K -10 0.863725274092 G -11 0.856553004458 L -12 0.835055050007 F -13 0.783603080054 G -15 0.676415441138 K -16 0.694881122513 E -17 0.755995854716 M -18 0.82303221587 R -19 0.857610394754 I -20 0.888472020052 L -21 0.90761914706 M -22 0.925914319002 V -23 0.922625327276 G -24 0.920438730009 L -25 0.913869901807 D -26 0.904017188056 A -27 0.896223544929 A -28 0.89956964946 G -29 0.918899462246 K -30 0.934508961391 T -31 0.9308448345 T -32 0.918810960982 I -33 0.900951138121 L -34 0.886668437969 Y -35 0.860818104381 K -36 0.838182671524 L -37 0.830868864344 K -38 0.833080182039 L -39 0.843914819244 G -40 0.843224102843 E -47 0.897905654331 T -48 0.899100628373 I -49 0.89309883087 G -50 0.894662811327 F -51 0.889857951232 N -52 0.881051618081 V -53 0.866317232575 E -54 0.856265738168 T -55 0.853197839996 V -56 0.846678477003 E -57 0.838939755755 Y -61 0.809958465725 S -62 0.852093105414 F -63 0.863329082021 T -64 0.870152622663 V -65 0.820181578865 W -66 0.781784731116 D -67 0.725576095063 V -68 0.637679775073 G -69 0.643554529475 G -70 0.686446337737 Q -71 0.836225281608 D -72 0.894755614834 K -74 0.946900467917 R -77 0.899680303309 W -78 0.867930307467 R -80 0.854833930627 Y -81 0.858875368803 F -82 0.846113887187 Q -83 0.815080980239 N -84 0.803759640562 T -85 0.813710836602 Q -86 0.854416158338 G -87 0.886008450994 L -88 0.89837550074 I -89 0.897850839089 F -90 0.888033486502 V -91 0.892051767026 V -92 0.883616282237 D -93 0.883840778216 S -94 0.864544571204 N -95 0.859916989157 D -96 0.851874834189 R -97 0.863453191812 E -98 0.865908628331 R -99 0.873772202323 V -100 0.872630233646 N -101 0.882001362903 E -102 0.886864679427 A -103 0.896264805262 R -104 0.899097458817 E -105 0.899767022795 E -106 0.897790738611 L -107 0.89992583595 M -108 0.901171199659 R -109 0.889533734236 M -110 0.852717157336 L -111 0.83226450343 A -112 0.830161756862 E -115 0.867169907976 L -118 0.824049800872 A -119 0.847755227285 V -120 0.887719833676 L -121 0.918322127256 L -122 0.916505433667 V -123 0.897736335015 F -124 0.869794549368 A -125 0.827982438761 N -126 0.811461879186 K -127 0.807075509328 Q -128 0.827049458004 D -129 0.827366688473 L -130 0.824591113408 P -131 0.823679609456 N -133 0.827239648271 M -134 0.835073759518 N -135 0.868399536781 A -136 0.888083279064 A -137 0.9097645987 E -138 0.917818137122 I -139 0.923696995112 T -140 0.906524317578 D -141 0.872910523274 K -142 0.846499859403 L -143 0.853911135679 G -144 0.873938806999 L -145 0.892512394635 H -146 0.883835445406 S -147 0.883852472599 L -150 0.886549556043 R -151 0.87615623419 N -152 0.890004618294 W -153 0.901839761196 Y -154 0.923501030752 I -155 0.92547360185 Q -156 0.89163357751 A -157 0.873905142633 T -158 0.862740097213 C -159 0.885700173104 A -160 0.881108660093 T -161 0.877426693018 S -162 0.873244793295 G -163 0.889801654139 D -164 0.903717292332 G -165 0.916413132874 L -166 0.918760895729 Y -167 0.914641330521 E -168 0.912277568144 G -169 0.91779201314 L -170 0.928568417254 D -171 0.93121571088 W -172 0.921787037957 L -173 0.913134028901 S -174 0.898233569225 N -177 0.846618010191 R -178 0.818302885641 N -179 0.796698836053 Q -180 0.790120227156 K - -pH -6.50 diff --git a/train_model/shifts/5392.tab b/train_model/shifts/5392.tab deleted file mode 100644 index 1eea967..0000000 --- a/train_model/shifts/5392.tab +++ /dev/null @@ -1,632 +0,0 @@ -REMARK 25 R N 119.390 41.063 25.641 -REMARK 25 R HN 7.840 41.063 25.641 -REMARK 25 R CA 58.670 41.063 25.641 -REMARK 25 R HA 3.830 41.063 25.641 -REMARK 25 R CB 30.230 41.063 25.641 -REMARK 25 R C 177.490 41.063 25.641 -REMARK 25 R CG 26.840 41.063 25.641 -REMARK 26 F N 114.390 41.667 25.641 -REMARK 26 F HN 7.700 41.667 25.641 -REMARK 26 F CA 58.050 41.667 25.641 -REMARK 26 F HA 4.630 41.667 25.641 -REMARK 26 F CB 37.590 41.667 25.641 -REMARK 26 F C 175.160 41.667 25.641 -REMARK 27 K N 119.130 42.367 25.641 -REMARK 27 K HN 7.850 42.367 25.641 -REMARK 27 K CA 57.260 42.367 25.641 -REMARK 27 K HA 3.920 42.367 25.641 -REMARK 27 K CB 28.920 42.367 25.641 -REMARK 27 K C 176.160 42.367 25.641 -REMARK 27 K CG 25.070 42.367 25.641 -REMARK 28 N N 109.930 41.077 25.641 -REMARK 28 N HN 9.360 41.077 25.641 -REMARK 28 N CA 54.540 41.077 25.641 -REMARK 28 N HA 4.000 41.077 25.641 -REMARK 28 N CB 37.170 41.077 25.641 -REMARK 28 N C 173.660 41.077 25.641 -REMARK 28 N CG 178.350 41.077 25.641 - -DATA SEQUENCE GKLPESPKRA EEIWQQSVIG DYLARFKNDR VKALKAMEMT WNNMEKKEKL -DATA SEQUENCE MWIKKAAEDQ KRYERELSEM RAPPAATNSS KKLE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 G CA 44.790 - 1 G HA2 3.950 - 1 G C 173.740 - 2 K N 121.070 - 2 K HN 8.090 - 2 K CA 55.720 - 2 K HA 4.320 - 2 K CB 33.080 - 2 K C 175.790 - 2 K CG 24.520 - 3 L N 124.250 - 3 L HN 8.250 - 3 L CA 52.840 - 3 L HA 4.600 - 3 L CB 41.750 - 3 L CG 27.210 - 4 P CA 62.130 - 4 P HA 4.410 - 4 P CB 31.690 - 4 P C 176.010 - 4 P CG 27.580 - 5 E N 122.050 - 5 E HN 8.950 - 5 E CA 56.400 - 5 E HA 4.170 - 5 E CB 29.760 - 5 E C 177.730 - 5 E CG 36.210 - 6 S N 121.030 - 6 S HN 8.660 - 6 S CA 57.930 - 6 S HA 4.030 - 6 S CB 61.780 - 7 P CA 62.420 - 7 P HA 4.350 - 7 P CB 31.150 - 7 P C 176.720 - 7 P CG 24.730 - 8 K N 124.190 - 8 K HN 9.010 - 8 K CA 55.320 - 8 K HA 4.300 - 8 K CB 34.390 - 8 K C 176.720 - 8 K CG 24.730 - 9 R N 119.960 - 9 R HN 8.750 - 9 R CA 55.310 - 9 R HA 4.350 - 9 R CB 31.230 - 9 R C 177.660 - 9 R CG 28.080 - 10 A N 124.950 - 10 A HN 9.050 - 10 A CA 56.250 - 10 A HA 3.920 - 10 A CB 18.730 - 10 A C 177.980 - 11 E N 115.450 - 11 E HN 8.860 - 11 E CA 58.320 - 11 E HA 2.050 - 11 E CB 28.800 - 11 E C 178.020 - 11 E CG 34.360 - 12 E N 117.000 - 12 E HN 6.730 - 12 E CA 58.390 - 12 E HA 3.760 - 12 E CB 30.100 - 12 E C 178.810 - 12 E CG 37.130 - 13 I N 121.470 - 13 I HN 7.890 - 13 I CA 65.360 - 13 I HA 3.590 - 13 I CB 38.460 - 13 I C 178.720 - 14 W N 122.110 - 14 W HN 8.030 - 14 W CA 61.790 - 14 W HA 2.610 - 14 W CB 27.280 - 14 W C 178.900 - 15 Q N 118.910 - 15 Q HN 8.470 - 15 Q CA 58.660 - 15 Q HA 2.810 - 15 Q CB 27.730 - 15 Q C 177.850 - 15 Q CG 34.030 - 16 Q N 114.500 - 16 Q HN 7.490 - 16 Q CA 57.990 - 16 Q HA 3.800 - 16 Q CB 27.860 - 16 Q C 177.420 - 16 Q CG 33.900 - 17 S N 114.380 - 17 S HN 7.440 - 17 S CA 60.580 - 17 S HA 4.340 - 17 S CB 63.660 - 17 S C 175.880 - 18 V N 111.480 - 18 V HN 6.810 - 18 V CA 61.650 - 18 V HA 4.680 - 18 V CB 33.120 - 18 V C 178.200 - 19 I N 123.520 - 19 I HN 7.990 - 19 I CA 64.230 - 19 I HA 4.110 - 19 I CB 36.730 - 19 I C 175.870 - 20 G N 109.450 - 20 G HN 8.470 - 20 G CA 47.140 - 20 G HA2 3.830 - 20 G HA3 3.720 - 20 G C 176.910 - 21 D N 122.560 - 21 D HN 7.790 - 21 D CA 56.860 - 21 D HA 4.430 - 21 D CB 40.900 - 21 D C 179.050 - 22 Y N 119.610 - 22 Y HN 8.080 - 22 Y CA 63.000 - 22 Y HA 4.000 - 22 Y CB 38.720 - 22 Y C 178.490 - 23 L N 119.810 - 23 L HN 9.220 - 23 L CA 58.490 - 23 L HA 3.840 - 23 L CB 40.780 - 23 L C 179.280 - 23 L CG 26.660 - 24 A N 120.200 - 24 A HN 7.530 - 24 A CA 54.880 - 24 A HA 4.140 - 24 A CB 17.520 - 24 A C 181.450 - 29 D N 119.210 - 29 D HN 7.550 - 29 D CA 53.350 - 29 D HA 4.660 - 29 D CB 40.490 - 29 D C 175.380 - 30 R N 127.230 - 30 R HN 8.380 - 30 R CA 59.440 - 30 R HA 3.660 - 30 R CB 30.300 - 30 R C 177.450 - 30 R CG 27.810 - 31 V N 118.550 - 31 V HN 7.820 - 31 V CA 66.310 - 31 V HA 3.500 - 31 V CB 31.200 - 31 V C 173.180 - 32 K N 119.340 - 32 K HN 7.600 - 32 K CA 59.340 - 32 K HA 3.650 - 32 K CB 32.780 - 32 K C 179.290 - 32 K CG 26.250 - 33 A N 120.870 - 33 A HN 8.190 - 33 A CA 55.340 - 33 A HA 3.700 - 33 A CB 17.880 - 33 A C 178.460 - 34 L N 117.820 - 34 L HN 8.280 - 34 L CA 57.850 - 34 L HA 3.950 - 34 L CB 40.900 - 34 L C 179.850 - 34 L CG 27.420 - 35 K N 119.500 - 35 K HN 7.600 - 35 K CA 58.460 - 35 K HA 4.050 - 35 K CB 31.530 - 35 K C 179.130 - 35 K CG 24.740 - 36 A N 121.970 - 36 A HN 7.680 - 36 A CA 55.000 - 36 A HA 3.930 - 36 A CB 18.900 - 36 A C 181.070 - 37 M N 120.500 - 37 M HN 8.440 - 37 M CA 60.210 - 37 M HA 3.700 - 37 M CB 33.250 - 37 M C 178.120 - 37 M CG 31.070 - 38 E N 121.590 - 38 E HN 8.320 - 38 E CA 59.850 - 38 E HA 4.060 - 38 E CB 29.530 - 38 E C 178.730 - 38 E CG 36.460 - 39 M N 117.920 - 39 M HN 7.660 - 39 M CA 58.450 - 39 M HA 4.190 - 39 M CB 31.860 - 39 M C 178.580 - 39 M CG 32.200 - 40 T N 117.430 - 40 T HN 8.330 - 40 T CA 66.670 - 40 T HA 3.920 - 40 T CB 68.820 - 40 T C 176.810 - 41 W N 122.240 - 41 W HN 8.570 - 41 W CA 60.110 - 41 W HA 3.570 - 41 W CB 28.910 - 41 W C 178.420 - 42 N N 115.910 - 42 N HN 8.170 - 42 N CA 55.490 - 42 N HA 4.210 - 42 N CB 38.000 - 42 N C 176.560 - 42 N CG 176.250 - 43 N N 115.830 - 43 N HN 7.460 - 43 N CA 52.790 - 43 N HA 4.660 - 43 N CB 39.520 - 43 N C 174.350 - 43 N CG 177.280 - 44 M N 123.490 - 44 M HN 6.990 - 44 M CA 56.750 - 44 M HA 3.920 - 44 M CB 33.910 - 44 M C 175.970 - 44 M CG 31.300 - 45 E N 125.900 - 45 E HN 8.870 - 45 E CA 56.540 - 45 E HA 4.100 - 45 E CB 30.070 - 45 E C 177.620 - 45 E CG 36.760 - 46 K N 124.110 - 46 K HN 8.640 - 46 K CA 60.350 - 46 K HA 3.670 - 46 K CB 31.900 - 46 K C 178.680 - 46 K CG 24.900 - 47 K N 116.500 - 47 K HN 8.700 - 47 K CA 59.370 - 47 K HA 3.960 - 47 K CB 31.620 - 47 K C 178.260 - 47 K CG 24.840 - 48 E N 119.250 - 48 E HN 7.210 - 48 E CA 58.050 - 48 E HA 4.190 - 48 E CB 29.870 - 48 E C 177.880 - 48 E CG 36.720 - 49 K N 118.640 - 49 K HN 7.860 - 49 K CA 59.580 - 49 K HA 4.040 - 49 K CB 32.210 - 49 K C 178.650 - 49 K CG 25.450 - 50 L N 117.610 - 50 L HN 7.860 - 50 L CA 58.010 - 50 L HA 4.020 - 50 L CB 41.630 - 50 L C 178.790 - 50 L CG 26.830 - 51 M N 117.370 - 51 M HN 7.850 - 51 M CA 58.630 - 51 M HA 3.990 - 51 M CB 31.340 - 51 M C 178.010 - 51 M CG 30.920 - 52 W N 122.800 - 52 W HN 7.260 - 52 W CA 58.870 - 52 W HA 4.500 - 52 W CB 29.250 - 52 W C 178.280 - 53 I N 122.660 - 53 I HN 8.410 - 53 I CA 65.530 - 53 I HA 3.870 - 53 I CB 38.220 - 53 I C 179.430 - 54 K N 121.930 - 54 K HN 8.410 - 54 K CA 59.700 - 54 K HA 4.240 - 54 K CB 31.900 - 54 K C 179.530 - 54 K CG 25.360 - 55 K N 119.370 - 55 K HN 7.730 - 55 K CA 59.650 - 55 K HA 4.150 - 55 K CB 32.380 - 55 K C 179.960 - 55 K CG 25.900 - 56 A N 124.380 - 56 A HN 8.420 - 56 A CA 55.240 - 56 A HA 4.170 - 56 A CB 17.430 - 56 A C 180.290 - 57 A N 124.770 - 57 A HN 8.290 - 57 A CA 55.210 - 57 A HA 4.300 - 57 A CB 17.260 - 57 A C 181.470 - 58 E N 119.250 - 58 E HN 8.230 - 58 E CA 58.860 - 58 E HA 4.090 - 58 E CB 28.930 - 58 E C 179.370 - 58 E CG 36.370 - 59 D N 122.460 - 59 D HN 8.250 - 59 D CA 56.980 - 59 D HA 4.870 - 59 D CB 41.290 - 59 D C 178.110 - 60 Q N 119.920 - 60 Q HN 8.070 - 60 Q CA 58.740 - 60 Q HA 4.010 - 60 Q CB 27.300 - 60 Q C 177.980 - 60 Q CG 32.860 - 61 K N 118.910 - 61 K HN 7.600 - 61 K CA 58.910 - 61 K HA 4.110 - 61 K CB 31.770 - 61 K C 179.070 - 61 K CG 25.080 - 62 R N 122.560 - 62 R HN 8.070 - 62 R CA 59.200 - 62 R HA 3.980 - 62 R CB 26.960 - 62 R C 178.230 - 62 R CG 25.170 - 63 Y N 121.530 - 63 Y HN 8.200 - 63 Y CA 61.880 - 63 Y HA 4.050 - 63 Y CB 38.520 - 63 Y C 176.190 - 64 E N 117.370 - 64 E HN 8.290 - 64 E CA 59.360 - 64 E HA 3.670 - 64 E CB 29.330 - 64 E C 179.730 - 64 E CG 36.830 - 65 R N 121.250 - 65 R HN 8.230 - 65 R CA 59.280 - 65 R HA 4.070 - 65 R CB 29.440 - 65 R C 179.140 - 65 R CG 27.090 - 66 E N 120.240 - 66 E HN 8.510 - 66 E CA 59.700 - 66 E HA 3.910 - 66 E CB 29.680 - 66 E C 179.970 - 66 E CG 37.630 - 67 L N 120.750 - 67 L HN 8.510 - 67 L CA 57.520 - 67 L HA 3.830 - 67 L CB 41.880 - 67 L C 179.400 - 67 L CG 26.540 - 68 S N 114.070 - 68 S HN 7.710 - 68 S CA 60.980 - 68 S HA 4.160 - 68 S CB 62.920 - 68 S C 176.500 - 69 E N 120.520 - 69 E HN 7.820 - 69 E CA 57.590 - 69 E HA 4.120 - 69 E CB 29.560 - 69 E C 177.620 - 69 E CG 36.490 - 70 M N 118.100 - 70 M HN 7.650 - 70 M CA 56.860 - 70 M HA 4.260 - 70 M CB 32.650 - 70 M C 176.510 - 70 M CG 31.960 - 71 R N 119.430 - 71 R HN 7.760 - 71 R CA 55.860 - 71 R HA 4.260 - 71 R CB 30.460 - 71 R C 175.550 - 71 R CG 27.230 - 72 A N 125.570 - 72 A HN 7.940 - 72 A CA 50.330 - 72 A HA 4.550 - 72 A CB 17.910 - 73 P CA 61.430 - 73 P HA 4.670 - 73 P CB 30.670 - 73 P CG 27.310 - 74 P CA 62.800 - 74 P HA 4.360 - 74 P CB 31.790 - 74 P CG 27.320 - 75 A N 124.170 - 75 A HN 8.350 - 75 A CA 52.120 - 75 A HA 4.230 - 75 A CB 18.990 - 75 A C 177.660 - 76 A N 123.450 - 76 A HN 8.330 - 76 A CA 52.260 - 76 A HA 4.330 - 76 A CB 18.980 - 76 A C 178.040 - 77 T N 112.990 - 77 T HN 8.110 - 77 T CA 61.670 - 77 T HA 4.280 - 77 T CB 69.680 - 77 T C 174.470 - 78 N N 120.890 - 78 N HN 8.440 - 78 N CA 53.250 - 78 N HA 4.710 - 78 N CB 38.630 - 78 N C 175.410 - 78 N CG 177.080 - 79 S N 116.360 - 79 S HN 8.320 - 79 S CA 58.450 - 79 S HA 4.410 - 79 S CB 63.520 - 79 S C 174.780 - 80 S N 117.890 - 80 S HN 8.330 - 80 S CA 58.570 - 80 S HA 4.390 - 80 S CB 63.470 - 80 S C 174.620 - 81 K N 123.140 - 81 K HN 8.210 - 81 K CA 56.230 - 81 K HA 4.250 - 81 K CB 32.540 - 81 K C 176.450 - 81 K CG 24.780 - 82 K N 122.500 - 82 K HN 8.220 - 82 K CA 56.180 - 82 K HA 4.220 - 82 K CB 32.610 - 82 K C 176.350 - 82 K CG 24.800 - 83 L N 123.620 - 83 L HN 8.220 - 83 L CA 54.820 - 83 L HA 4.270 - 83 L CB 42.080 - 83 L C 177.030 - 83 L CG 26.970 - 84 E N 121.850 - 84 E HN 8.260 - 84 E CA 56.020 - 84 E HA 4.180 - 84 E CB 30.380 - 84 E C 175.950 - 84 E CG 36.080 - -S2 -1 0.427278008677 G -2 0.469624338037 K -3 0.55152153794 L -4 0.669990361851 P -5 0.747062917014 E -6 0.772113400387 S -7 0.736457738138 P -8 0.730309678253 K -9 0.771350503837 R -10 0.855665493645 A -11 0.919142143467 E -12 0.931529727396 E -13 0.937009314427 I -14 0.938795870458 W -15 0.924138509328 Q -16 0.902796603275 Q -17 0.875562884816 S -18 0.864410107241 V -19 0.863999996099 I -20 0.880418043098 G -21 0.899900914957 D -22 0.910229424998 Y -23 0.907553109325 L -24 0.898365797584 A -29 0.716434627351 D -30 0.844445127742 R -31 0.897023340738 V -32 0.907869591318 K -33 0.894850918891 A -34 0.885400710232 L -35 0.88485263043 K -36 0.893382569619 A -37 0.898281408668 M -38 0.899403934704 E -39 0.902764268137 M -40 0.906903557598 T -41 0.895632987416 W -42 0.862743124541 N -43 0.819029598216 N -44 0.815872965892 M -45 0.834213429349 E -46 0.872059674976 K -47 0.877704646129 K -48 0.874651699283 E -49 0.872984743057 K -50 0.867679483248 L -51 0.869274791045 M -52 0.866202431789 W -53 0.878863891131 I -54 0.884278943279 K -55 0.886144723163 K -56 0.876157070082 A -57 0.874438824756 A -58 0.876219277307 E -59 0.881081372789 D -60 0.877667045171 Q -61 0.873449817978 K -62 0.877895810991 R -63 0.885045974406 Y -64 0.899023095842 E -65 0.897756144513 R -66 0.896007610281 E -67 0.874530864666 L -68 0.844378433368 S -69 0.778062192098 E -70 0.676497816235 M -71 0.554834659924 R -72 0.460857185431 A -73 0.399069093364 P -74 0.356079638764 P -75 0.322608790759 A -76 0.286239123293 A -77 0.272836427479 T -78 0.240912124331 N -79 0.23945921014 S -80 0.231822929957 S -81 0.226189267637 K -82 0.185998495105 K -83 0.141729666657 L -84 0.121840806956 E - -pH -5.50 diff --git a/train_model/shifts/5393.tab b/train_model/shifts/5393.tab deleted file mode 100644 index d7ce91b..0000000 --- a/train_model/shifts/5393.tab +++ /dev/null @@ -1,1170 +0,0 @@ -REMARK 54 P C 175.828 26.163 11.640 -REMARK 54 P CA 61.669 26.163 11.640 -REMARK 54 P CB 32.244 26.163 11.640 -REMARK 55 S HN 8.259 30.067 11.640 -REMARK 55 S HA 4.278 30.067 11.640 -REMARK 55 S C 175.146 30.067 11.640 -REMARK 55 S CA 57.501 30.067 11.640 -REMARK 55 S CB 64.581 30.067 11.640 -REMARK 55 S N 113.425 30.067 11.640 -REMARK 56 Q HN 8.800 31.357 11.640 -REMARK 56 Q HA 3.939 31.357 11.640 -REMARK 56 Q C 177.717 31.357 11.640 -REMARK 56 Q CA 59.362 31.357 11.640 -REMARK 56 Q CB 28.076 31.357 11.640 -REMARK 56 Q N 121.912 31.357 11.640 -REMARK 57 E HN 8.749 29.987 11.640 -REMARK 57 E HA 3.974 29.987 11.640 -REMARK 57 E C 178.734 29.987 11.640 -REMARK 57 E CA 60.325 29.987 11.640 -REMARK 57 E CB 28.699 29.987 11.640 -REMARK 57 E N 117.590 29.987 11.640 -REMARK 58 T HN 7.650 25.540 11.640 -REMARK 58 T HA 4.025 25.540 11.640 -REMARK 58 T C 176.428 25.540 11.640 -REMARK 58 T CA 66.162 25.540 11.640 -REMARK 58 T CB 67.912 25.540 11.640 -REMARK 58 T N 118.842 25.540 11.640 -REMARK 59 L HN 8.427 25.453 11.640 -REMARK 59 L HA 3.867 25.453 11.640 -REMARK 59 L C 177.811 25.453 11.640 -REMARK 59 L CA 58.759 25.453 11.640 -REMARK 59 L CB 41.440 25.453 11.640 -REMARK 59 L N 124.472 25.453 11.640 -REMARK 60 L HN 7.876 27.967 11.640 -REMARK 60 L HA 3.995 27.967 11.640 -REMARK 60 L C 179.323 27.967 11.640 -REMARK 60 L CA 57.604 27.967 11.640 -REMARK 60 L CB 41.097 27.967 11.640 -REMARK 60 L CG 26.233 27.967 11.640 -REMARK 60 L N 116.155 27.967 11.640 -REMARK 61 E HN 7.264 26.450 11.640 -REMARK 61 E HA 4.100 26.450 11.640 -REMARK 61 E C 179.545 26.450 11.640 -REMARK 61 E CA 58.886 26.450 11.640 -REMARK 61 E CB 29.419 26.450 11.640 -REMARK 61 E N 118.253 26.450 11.640 -REMARK 62 L HN 8.209 19.927 11.640 -REMARK 62 L HA 4.161 19.927 11.640 -REMARK 62 L C 178.685 19.927 11.640 -REMARK 62 L CA 57.313 19.927 11.640 -REMARK 62 L CB 41.902 19.927 11.640 -REMARK 62 L CG 26.422 19.927 11.640 -REMARK 62 L N 120.085 19.927 11.640 -REMARK 82 S HN 8.206 23.653 11.640 -REMARK 82 S HA 4.478 23.653 11.640 -REMARK 82 S C 174.860 23.653 11.640 -REMARK 82 S CA 57.760 23.653 11.640 -REMARK 82 S CB 63.185 23.653 11.640 -REMARK 82 S N 111.276 23.653 11.640 -REMARK 171 D HN 8.343 22.243 11.640 -REMARK 171 D HA 4.806 22.243 11.640 -REMARK 171 D C 177.485 22.243 11.640 -REMARK 171 D CA 54.040 22.243 11.640 -REMARK 171 D CB 41.902 22.243 11.640 -REMARK 171 D N 119.509 22.243 11.640 -REMARK 172 A HN 9.461 26.410 11.640 -REMARK 172 A HA 4.372 26.410 11.640 -REMARK 172 A C 177.544 26.410 11.640 -REMARK 172 A CA 53.495 26.410 11.640 -REMARK 172 A CB 18.869 26.410 11.640 -REMARK 172 A N 129.494 26.410 11.640 -REMARK 173 K HN 8.273 27.590 11.640 -REMARK 173 K HA 4.324 27.590 11.640 -REMARK 173 K C 180.577 27.590 11.640 -REMARK 173 K CA 56.451 27.590 11.640 -REMARK 173 K CB 33.157 27.590 11.640 -REMARK 173 K N 118.051 27.590 11.640 -REMARK 174 S HN 8.173 28.613 11.640 -REMARK 174 S HA 4.469 28.613 11.640 -REMARK 174 S C 174.715 28.613 11.640 -REMARK 174 S CA 58.338 28.613 11.640 -REMARK 174 S CB 63.776 28.613 11.640 -REMARK 174 S N 116.447 28.613 11.640 -REMARK 175 A HN 8.072 24.700 11.640 -REMARK 175 A HA 4.451 24.700 11.640 -REMARK 175 A C 177.060 24.700 11.640 -REMARK 175 A CA 52.623 24.700 11.640 -REMARK 175 A CB 19.385 24.700 11.640 -REMARK 175 A N 126.656 24.700 11.640 - -DATA SEQUENCE SVKEFQNLVD QHITPFVALS KKLAPEVGNQ VEQLVKAIDA EKALINTASQ -DATA SEQUENCE SKKPSQETLL ELIKPLNNFA AEVGKIRDSN RSSKFFNNLS AISESIGFLS -DATA SEQUENCE WVVVEPTPGP HVAEMRGSAE FYTNRILKEF KGVNQDQVDW VSNYVNFLKD -DATA SEQUENCE LEKYIKQYHT TGLTWNPKGG DAKSAT - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 K C 178.553 - 3 K CA 59.337 - 3 K CB 28.034 - 4 E HN 8.034 - 4 E C 177.024 - 4 E CA 61.952 - 4 E N 123.157 - 5 F HN 8.489 - 5 F C 176.198 - 5 F CA 58.111 - 5 F N 118.914 - 6 Q HN 8.167 - 6 Q C 178.518 - 6 Q CA 59.281 - 6 Q CB 32.000 - 6 Q N 117.839 - 7 N HN 8.169 - 7 N C 177.728 - 7 N CA 56.234 - 7 N CB 37.636 - 7 N N 118.165 - 8 L HN 7.354 - 8 L N 119.687 - 8 L C 178.710 - 8 L CA 58.004 - 8 L CB 42.148 - 9 V HN 7.397 - 9 V HA 3.389 - 9 V C 178.207 - 9 V CA 66.283 - 9 V CB 31.320 - 9 V N 121.374 - 10 D HN 8.749 - 10 D HA 4.348 - 10 D C 177.852 - 10 D CA 57.309 - 10 D CB 40.517 - 10 D N 120.568 - 11 Q HN 7.781 - 11 Q HA 3.881 - 11 Q C 176.790 - 11 Q CA 58.530 - 11 Q CB 28.957 - 11 Q N 115.994 - 12 H HN 7.480 - 12 H HA 4.959 - 12 H C 176.866 - 12 H CA 56.908 - 12 H CB 35.027 - 12 H N 111.761 - 13 I HN 8.172 - 13 I HA 4.095 - 13 I C 177.613 - 13 I CA 59.928 - 13 I CB 33.810 - 13 I N 118.878 - 14 T HN 8.023 - 14 T HA 4.091 - 14 T CA 69.387 - 14 T CB 66.214 - 14 T N 118.572 - 15 P HA 4.509 - 15 P C 178.520 - 15 P CA 65.484 - 15 P CB 30.601 - 16 F HN 6.969 - 16 F HA 4.411 - 16 F C 179.013 - 16 F CA 60.711 - 16 F CB 40.022 - 16 F N 121.149 - 17 V HN 8.895 - 17 V HA 3.395 - 17 V C 177.103 - 17 V CA 67.007 - 17 V CB 31.664 - 17 V N 125.374 - 18 A HN 6.876 - 18 A HA 4.088 - 18 A C 175.746 - 18 A CA 55.363 - 18 A CB 17.691 - 18 A N 121.766 - 19 L HN 7.964 - 19 L HA 4.045 - 19 L C 178.080 - 19 L CA 57.692 - 19 L CB 43.611 - 19 L N 118.676 - 20 S HN 8.084 - 20 S HA 4.115 - 20 S C 174.613 - 20 S CA 63.514 - 20 S N 115.727 - 21 K HN 7.487 - 21 K HA 3.721 - 21 K C 177.736 - 21 K CA 58.844 - 21 K CB 32.309 - 21 K N 116.969 - 22 K HN 7.210 - 22 K HA 3.975 - 22 K C 177.852 - 22 K CA 57.947 - 22 K CB 32.867 - 22 K N 118.036 - 23 L HN 7.364 - 23 L HA 3.799 - 23 L C 176.448 - 23 L CA 57.366 - 23 L CB 41.935 - 23 L CG 25.970 - 23 L N 119.386 - 24 A HN 6.766 - 24 A HA 4.331 - 24 A CA 50.754 - 24 A CB 19.990 - 24 A N 114.369 - 25 P C 178.666 - 25 P CA 65.067 - 25 P CB 31.772 - 26 E HN 10.698 - 26 E HA 4.277 - 26 E C 177.702 - 26 E CA 58.944 - 26 E CB 27.066 - 26 E N 117.872 - 27 V HN 6.476 - 27 V HA 3.668 - 27 V C 177.752 - 27 V CA 65.354 - 27 V CB 30.525 - 27 V N 121.202 - 28 G HN 8.016 - 28 G HA2 3.861 - 28 G HA3 3.284 - 28 G C 175.860 - 28 G CA 47.808 - 28 G N 107.399 - 29 N HN 8.710 - 29 N HA 4.501 - 29 N C 177.892 - 29 N CA 55.678 - 29 N CB 38.024 - 29 N N 119.420 - 30 Q HN 7.909 - 30 Q HA 3.953 - 30 Q C 178.580 - 30 Q CA 59.889 - 30 Q CB 29.376 - 30 Q N 121.271 - 31 V HN 8.614 - 31 V HA 3.784 - 31 V C 178.440 - 31 V CA 66.570 - 31 V CB 31.653 - 31 V N 119.806 - 32 E HN 8.355 - 32 E HA 4.491 - 32 E C 179.188 - 32 E CA 60.274 - 32 E CB 29.311 - 32 E N 122.052 - 33 Q HN 7.154 - 33 Q HA 4.024 - 33 Q C 177.594 - 33 Q CA 57.560 - 33 Q CB 27.380 - 33 Q N 116.097 - 34 L HN 7.578 - 34 L HA 3.980 - 34 L C 177.813 - 34 L CA 58.372 - 34 L CB 41.752 - 34 L N 120.955 - 35 V HN 8.732 - 35 V HA 3.438 - 35 V C 177.875 - 35 V CA 67.421 - 35 V CB 31.009 - 35 V N 119.681 - 36 K HN 7.229 - 36 K HA 3.836 - 36 K C 179.206 - 36 K CA 59.644 - 36 K CB 30.729 - 36 K N 119.835 - 37 A HN 7.740 - 37 A HA 4.111 - 37 A C 178.652 - 37 A CA 55.237 - 37 A CB 18.654 - 37 A N 123.247 - 38 I HN 8.668 - 38 I HA 3.752 - 38 I C 177.918 - 38 I CA 65.919 - 38 I CB 37.519 - 38 I N 120.770 - 39 D HN 8.529 - 39 D HA 4.641 - 39 D C 179.227 - 39 D CA 57.664 - 39 D CB 40.388 - 39 D N 122.291 - 40 A HN 8.040 - 40 A HA 4.349 - 40 A C 179.917 - 40 A CA 54.793 - 40 A CB 17.032 - 40 A N 124.406 - 41 E HN 8.749 - 41 E HA 3.929 - 41 E C 176.887 - 41 E CA 60.547 - 41 E CB 28.097 - 41 E N 122.915 - 42 K HN 8.725 - 42 K HA 3.395 - 42 K C 177.755 - 42 K CA 60.387 - 42 K CB 31.729 - 42 K N 121.878 - 43 A HN 7.720 - 43 A HA 4.196 - 43 A C 179.667 - 43 A CA 54.847 - 43 A CB 17.483 - 43 A N 120.234 - 44 L HN 7.716 - 44 L HA 4.091 - 44 L C 177.812 - 44 L CA 57.926 - 44 L CB 41.376 - 44 L N 121.698 - 45 I HN 8.091 - 45 I HA 3.289 - 45 I C 178.668 - 45 I CA 66.045 - 45 I CB 38.110 - 45 I N 121.039 - 46 N HN 8.238 - 46 N HA 4.346 - 46 N C 178.463 - 46 N CA 56.948 - 46 N CB 39.034 - 46 N N 119.074 - 47 T HN 8.989 - 47 T HA 3.832 - 47 T C 177.322 - 47 T CA 67.399 - 47 T CB 69.287 - 47 T N 122.042 - 48 A HN 8.646 - 48 A HA 3.998 - 48 A C 177.604 - 48 A CA 55.438 - 48 A CB 15.463 - 48 A N 127.961 - 49 S HN 7.593 - 49 S HA 4.312 - 49 S C 175.843 - 49 S CA 60.907 - 49 S CB 63.486 - 49 S N 110.530 - 50 Q HN 7.502 - 50 Q HA 4.831 - 50 Q C 176.510 - 50 Q CA 55.071 - 50 Q CB 32.148 - 50 Q N 118.311 - 51 S HN 7.749 - 51 S HA 5.344 - 51 S C 172.588 - 51 S CA 58.328 - 51 S CB 66.612 - 51 S N 116.184 - 52 K HN 8.464 - 52 K HA 4.386 - 52 K C 176.979 - 52 K CA 55.968 - 52 K CB 33.190 - 52 K N 123.730 - 53 K HN 8.654 - 53 K HA 3.050 - 53 K CA 54.745 - 53 K CG 24.152 - 53 K N 125.715 - 63 I HN 7.515 - 63 I HA 4.420 - 63 I C 175.904 - 63 I CA 61.152 - 63 I CB 38.271 - 63 I N 109.139 - 64 K HN 7.321 - 64 K HA 4.126 - 64 K CA 61.830 - 64 K N 123.999 - 65 P HA 4.116 - 65 P C 178.339 - 65 P CA 66.331 - 65 P CB 30.686 - 66 L HN 7.312 - 66 L HA 4.063 - 66 L C 178.209 - 66 L CA 59.121 - 66 L CB 41.602 - 66 L N 116.315 - 67 N HN 7.930 - 67 N HA 4.444 - 67 N C 177.203 - 67 N CA 55.293 - 67 N CB 37.476 - 67 N N 117.552 - 68 N HN 8.372 - 68 N HA 4.481 - 68 N C 178.192 - 68 N CA 56.103 - 68 N CB 37.498 - 68 N N 122.059 - 69 F HN 7.988 - 69 F HA 4.655 - 69 F C 178.171 - 69 F CA 61.358 - 69 F CB 39.109 - 69 F N 120.270 - 70 A HN 8.346 - 70 A HA 3.948 - 70 A C 179.899 - 70 A CA 55.594 - 70 A CB 18.375 - 70 A N 121.049 - 71 A HN 8.121 - 71 A HA 3.953 - 71 A C 180.182 - 71 A CA 54.817 - 71 A CB 17.687 - 71 A N 121.342 - 72 E HN 7.793 - 72 E HA 4.197 - 72 E C 178.679 - 72 E CA 58.905 - 72 E CB 29.011 - 72 E N 120.602 - 73 V HN 8.006 - 73 V HA 3.681 - 73 V C 178.859 - 73 V CA 67.274 - 73 V CB 31.439 - 73 V N 119.056 - 74 G HN 7.693 - 74 G HA2 3.936 - 74 G HA3 4.135 - 74 G C 175.749 - 74 G CA 47.465 - 74 G N 107.550 - 75 K HN 8.160 - 75 K HA 4.163 - 75 K C 179.537 - 75 K CA 59.703 - 75 K CB 32.448 - 75 K N 123.893 - 76 I HN 8.135 - 76 I HA 3.754 - 76 I C 178.199 - 76 I CA 65.319 - 76 I CB 39.088 - 76 I N 119.894 - 77 R HN 7.095 - 77 R HA 4.020 - 77 R C 177.896 - 77 R CA 60.897 - 77 R CB 29.698 - 77 R N 120.890 - 78 D HN 8.454 - 78 D HA 4.466 - 78 D C 177.905 - 78 D CA 57.554 - 78 D CB 40.678 - 78 D N 118.375 - 79 S HN 7.941 - 79 S HA 4.601 - 79 S C 174.642 - 79 S CA 59.356 - 79 S CB 64.012 - 79 S N 112.625 - 80 N HN 7.671 - 80 N HA 5.285 - 80 N C 180.432 - 80 N CA 53.534 - 80 N CB 40.785 - 80 N N 122.362 - 81 R HN 7.973 - 81 R HA 3.894 - 81 R C 177.113 - 81 R CA 59.247 - 81 R CB 29.579 - 81 R N 118.847 - 83 S HN 7.433 - 83 S HA 4.379 - 83 S C 177.896 - 83 S CA 58.363 - 83 S CB 64.001 - 83 S N 116.003 - 84 K HN 9.428 - 84 K HA 4.281 - 84 K C 176.859 - 84 K CA 58.177 - 84 K CB 31.267 - 84 K N 130.953 - 85 F HN 9.161 - 85 F HA 4.606 - 85 F C 176.019 - 85 F CA 56.983 - 85 F CB 38.056 - 85 F N 119.013 - 86 F HN 7.691 - 86 F HA 4.188 - 86 F C 178.454 - 86 F CA 63.017 - 86 F CB 39.131 - 86 F N 123.497 - 87 N HN 9.777 - 87 N HA 4.593 - 87 N C 177.416 - 87 N CA 56.867 - 87 N CB 37.562 - 87 N N 119.637 - 88 N HN 7.489 - 88 N HA 4.149 - 88 N C 176.127 - 88 N CA 57.602 - 88 N CB 38.336 - 88 N N 118.319 - 89 L HN 7.870 - 89 L HA 4.993 - 89 L CA 55.691 - 89 L CB 42.599 - 89 L N 115.622 - 90 S C 174.686 - 90 S CA 60.380 - 90 S CB 61.649 - 91 A HN 7.940 - 91 A HA 4.256 - 91 A C 178.496 - 91 A CA 55.876 - 91 A CB 18.074 - 91 A N 124.373 - 92 I HN 6.904 - 92 I HA 3.810 - 92 I C 178.100 - 92 I CA 62.669 - 92 I CB 36.391 - 92 I N 112.732 - 93 S HN 8.652 - 93 S HA 3.838 - 93 S C 177.767 - 93 S CA 63.732 - 93 S CB 62.025 - 93 S N 116.193 - 94 E HN 8.818 - 94 E HA 4.422 - 94 E C 176.527 - 94 E CA 56.995 - 94 E CB 28.097 - 94 E N 118.121 - 95 S HN 7.594 - 95 S HA 5.167 - 95 S C 176.390 - 95 S CA 57.358 - 95 S CB 67.611 - 95 S N 109.617 - 96 I HN 7.422 - 96 I HA 4.526 - 96 I C 175.773 - 96 I CA 60.151 - 96 I CB 38.798 - 96 I N 126.031 - 97 G HN 8.903 - 97 G HA2 4.333 - 97 G HA3 4.209 - 97 G C 177.804 - 97 G CA 46.630 - 97 G N 111.478 - 98 F HN 9.599 - 98 F HA 4.397 - 98 F C 176.447 - 98 F CA 61.648 - 98 F CB 36.434 - 98 F N 125.475 - 99 L HN 7.071 - 99 L HA 4.071 - 99 L C 179.072 - 99 L CA 56.413 - 99 L CB 43.234 - 99 L N 120.763 - 100 S HN 7.885 - 100 S HA 4.130 - 100 S C 174.637 - 100 S CA 59.486 - 100 S CB 62.347 - 100 S N 112.696 - 101 W HN 8.173 - 101 W HA 4.042 - 101 W C 176.628 - 101 W CA 59.988 - 101 W CB 27.775 - 101 W N 122.228 - 102 V HN 5.549 - 102 V HA 3.072 - 102 V C 175.261 - 102 V CA 63.524 - 102 V CB 30.289 - 102 V N 109.861 - 103 V HN 7.512 - 103 V HA 4.712 - 103 V C 176.069 - 103 V CA 60.527 - 103 V CB 31.922 - 103 V N 111.144 - 104 V HN 7.467 - 104 V HA 4.057 - 104 V C 175.452 - 104 V CA 63.259 - 104 V CB 32.545 - 104 V N 125.146 - 105 E HN 8.293 - 105 E CA 53.206 - 105 E N 125.349 - 106 P HA 4.588 - 106 P C 175.900 - 106 P CA 64.175 - 106 P CB 32.620 - 107 T HN 7.267 - 107 T HA 5.028 - 107 T CA 58.659 - 107 T CB 67.858 - 107 T N 106.578 - 108 P C 177.706 - 108 P CA 65.925 - 108 P CB 31.890 - 109 G HN 9.056 - 109 G HA2 3.884 - 109 G HA3 3.691 - 109 G CA 48.547 - 109 G N 108.378 - 110 P C 174.623 - 110 P CA 64.937 - 111 H HN 7.503 - 111 H C 177.248 - 111 H CA 60.755 - 111 H CB 30.966 - 111 H N 117.301 - 112 V HN 7.726 - 112 V HA 3.389 - 112 V C 177.298 - 112 V CA 68.371 - 112 V CB 31.073 - 112 V N 119.495 - 113 A HN 8.038 - 113 A HA 3.998 - 113 A C 180.298 - 113 A CA 55.671 - 113 A CB 17.816 - 113 A N 122.943 - 114 E HN 8.312 - 114 E HA 4.081 - 114 E C 179.619 - 114 E CA 59.267 - 114 E CB 29.011 - 114 E N 121.497 - 115 M HN 7.811 - 115 M HA 4.598 - 115 M C 178.659 - 115 M CA 56.863 - 115 M CB 32.889 - 115 M N 120.812 - 116 R HN 8.967 - 116 R HA 3.893 - 116 R C 178.055 - 116 R CA 59.662 - 116 R CB 28.753 - 116 R N 121.952 - 117 G HN 8.043 - 117 G HA2 4.049 - 117 G C 177.179 - 117 G CA 47.410 - 117 G N 107.593 - 118 S HN 7.828 - 118 S HA 4.499 - 118 S C 177.173 - 118 S CA 62.226 - 118 S CB 63.464 - 118 S N 119.021 - 119 A HN 8.059 - 119 A HA 4.677 - 119 A C 180.269 - 119 A CA 55.562 - 119 A CB 18.214 - 119 A N 122.546 - 120 E HN 8.740 - 120 E HA 5.453 - 120 E C 178.364 - 120 E CA 57.530 - 120 E CB 29.451 - 120 E CG 38.020 - 120 E N 118.507 - 121 F HN 7.498 - 121 F HA 4.126 - 121 F C 177.453 - 121 F CA 61.791 - 121 F CB 39.356 - 121 F N 120.239 - 122 Y HN 7.413 - 122 Y HA 4.188 - 122 Y C 179.096 - 122 Y CA 61.970 - 122 Y CB 39.915 - 122 Y N 114.250 - 123 T HN 9.730 - 123 T HA 4.210 - 123 T C 178.100 - 123 T CA 66.916 - 123 T CB 66.480 - 123 T N 114.734 - 124 N HN 9.013 - 124 N HA 4.644 - 124 N C 178.654 - 124 N CA 56.135 - 124 N CB 37.401 - 124 N N 121.234 - 125 R HN 6.904 - 125 R HA 4.020 - 125 R C 178.607 - 125 R CA 59.574 - 125 R CB 30.300 - 125 R N 119.954 - 126 I HN 7.644 - 126 I HA 4.282 - 126 I C 178.398 - 126 I CA 65.083 - 126 I CB 38.679 - 126 I N 122.512 - 127 L HN 8.490 - 127 L HA 3.777 - 127 L C 178.915 - 127 L CA 58.124 - 127 L CB 41.666 - 127 L N 118.719 - 128 K HN 7.712 - 128 K HA 4.010 - 128 K C 178.108 - 128 K CA 59.165 - 128 K CB 32.223 - 128 K N 118.475 - 129 E HN 7.533 - 129 E HA 3.892 - 129 E C 178.062 - 129 E CA 58.673 - 129 E CB 30.332 - 129 E N 117.527 - 130 F HN 8.368 - 130 F HA 4.894 - 130 F C 177.183 - 130 F CA 59.674 - 130 F CB 40.645 - 130 F N 111.819 - 131 K HN 8.674 - 131 K HA 4.111 - 131 K C 177.619 - 131 K CA 59.684 - 131 K CB 31.406 - 131 K N 125.398 - 132 G HN 8.939 - 132 G HA2 4.279 - 132 G HA3 3.837 - 132 G C 174.427 - 132 G CA 45.743 - 132 G N 116.058 - 133 V HN 8.179 - 133 V HA 4.377 - 133 V C 175.999 - 133 V CA 63.638 - 133 V CB 35.220 - 133 V N 119.144 - 134 N HN 8.543 - 134 N HA 5.065 - 134 N C 174.943 - 134 N CA 52.457 - 134 N CB 40.388 - 134 N N 117.928 - 135 Q HN 9.018 - 135 Q HA 3.930 - 135 Q C 176.960 - 135 Q CA 57.330 - 135 Q CB 28.463 - 135 Q N 127.193 - 136 D HN 7.984 - 136 D HA 4.383 - 136 D C 178.516 - 136 D CA 57.848 - 136 D CB 39.593 - 136 D N 119.041 - 137 Q HN 7.201 - 137 Q HA 4.367 - 137 Q C 177.804 - 137 Q CA 59.004 - 137 Q CB 28.688 - 137 Q N 116.593 - 138 V HN 6.907 - 138 V HA 3.565 - 138 V C 178.459 - 138 V CA 66.636 - 138 V CB 31.481 - 138 V N 118.416 - 139 D HN 8.888 - 139 D HA 4.490 - 139 D C 177.902 - 139 D CA 57.321 - 139 D CB 40.345 - 139 D N 121.874 - 140 W HN 8.574 - 140 W HA 4.093 - 140 W C 177.345 - 140 W CA 63.988 - 140 W CB 29.344 - 140 W N 125.286 - 141 V HN 8.220 - 141 V HA 3.571 - 141 V C 177.407 - 141 V CA 67.780 - 141 V CB 32.072 - 141 V N 117.016 - 142 S HN 8.313 - 142 S HA 4.098 - 142 S C 177.752 - 142 S CA 61.740 - 142 S CB 63.421 - 142 S N 113.076 - 143 N HN 8.157 - 143 N HA 4.628 - 143 N C 176.559 - 143 N CA 56.738 - 143 N CB 39.808 - 143 N N 117.702 - 144 Y HN 7.287 - 144 Y HA 3.413 - 144 Y C 176.990 - 144 Y CA 61.613 - 144 Y CB 38.024 - 144 Y N 119.180 - 145 V HN 8.417 - 145 V HA 3.084 - 145 V C 178.060 - 145 V CA 67.454 - 145 V CB 31.234 - 145 V N 116.417 - 146 N HN 8.357 - 146 N HA 4.164 - 146 N C 177.488 - 146 N CA 55.689 - 146 N CB 37.122 - 146 N N 117.590 - 147 F HN 7.429 - 147 F HA 3.485 - 147 F C 175.993 - 147 F CA 61.557 - 147 F CB 37.423 - 147 F N 121.301 - 148 L HN 7.235 - 148 L HA 3.201 - 148 L C 177.498 - 148 L CA 57.542 - 148 L CB 41.784 - 148 L N 117.489 - 149 K HN 8.308 - 149 K HA 4.425 - 149 K C 179.078 - 149 K CA 60.441 - 149 K CB 32.438 - 149 K N 121.363 - 150 D HN 8.286 - 150 D HA 4.556 - 150 D C 179.033 - 150 D CA 56.584 - 150 D CB 39.249 - 150 D N 122.300 - 151 L HN 8.852 - 151 L HA 3.938 - 151 L C 177.798 - 151 L CA 57.441 - 151 L CB 40.205 - 151 L N 125.953 - 152 E HN 7.510 - 152 E HA 3.610 - 152 E C 177.623 - 152 E CA 60.348 - 152 E CB 29.440 - 152 E N 120.493 - 153 K HN 7.238 - 153 K HA 3.896 - 153 K C 178.137 - 153 K CA 60.212 - 153 K CB 32.470 - 153 K N 119.000 - 154 Y HN 8.322 - 154 Y HA 4.420 - 154 Y C 177.134 - 154 Y CA 61.271 - 154 Y CB 38.357 - 154 Y N 123.355 - 155 I HN 8.475 - 155 I HA 2.984 - 155 I C 177.754 - 155 I CA 65.533 - 155 I CB 38.615 - 155 I N 122.740 - 156 K HN 7.979 - 156 K HA 3.843 - 156 K C 178.162 - 156 K CA 60.050 - 156 K CB 31.782 - 156 K N 117.973 - 157 Q HN 7.666 - 157 Q HA 3.971 - 157 Q C 177.185 - 157 Q CA 58.162 - 157 Q CB 28.946 - 157 Q N 118.559 - 158 Y HN 7.940 - 158 Y HA 4.233 - 158 Y C 175.838 - 158 Y CA 60.130 - 158 Y CB 39.990 - 158 Y N 114.448 - 159 H HN 8.534 - 159 H HA 4.985 - 159 H C 176.813 - 159 H CA 54.178 - 159 H CB 32.943 - 159 H N 120.772 - 160 T HN 7.284 - 160 T HA 3.694 - 160 T C 176.353 - 160 T CA 68.492 - 160 T CB 70.114 - 160 T N 113.217 - 161 T HN 8.161 - 161 T HA 5.278 - 161 T C 174.799 - 161 T CA 60.122 - 161 T CB 68.524 - 161 T N 106.540 - 162 G HN 7.674 - 162 G HA2 4.703 - 162 G HA3 3.945 - 162 G C 173.672 - 162 G CA 43.994 - 162 G N 111.013 - 163 L HN 8.894 - 163 L HA 4.245 - 163 L C 176.665 - 163 L CA 56.194 - 163 L CB 42.354 - 163 L N 123.376 - 164 T HN 10.375 - 164 T HA 4.164 - 164 T C 174.538 - 164 T CA 64.671 - 164 T CB 69.212 - 164 T N 128.636 - 165 W HN 8.158 - 165 W HA 5.125 - 165 W C 176.051 - 165 W CA 56.780 - 165 W CB 29.677 - 165 W N 130.154 - 166 N HN 8.777 - 166 N HA 5.245 - 166 N CA 49.653 - 166 N CB 39.403 - 166 N N 120.413 - 167 P HA 5.242 - 167 P C 177.678 - 167 P CA 64.399 - 167 P CB 32.298 - 168 K HN 7.716 - 168 K HA 4.555 - 168 K C 177.136 - 168 K CA 55.176 - 168 K CB 31.847 - 168 K N 116.510 - 169 G HN 7.976 - 169 G HA2 3.573 - 169 G HA3 4.253 - 169 G C 174.077 - 169 G CA 44.400 - 169 G N 109.139 - 170 G HN 7.984 - 170 G HA2 3.887 - 170 G HA3 4.514 - 170 G C 174.161 - 170 G CA 44.314 - 170 G N 106.210 - 176 T HN 7.765 - 176 T HA 4.196 - 176 T CA 63.099 - 176 T N 118.815 - -S2 -3 0.892804780997 K -4 0.897255488382 E -5 0.897912496295 F -6 0.899657360754 Q -7 0.90018237692 N -8 0.909924532288 L -9 0.906570919339 V -10 0.902120165133 D -11 0.885797524011 Q -12 0.888086481956 H -13 0.8883815116 I -14 0.904405451293 T -15 0.897202520113 P -16 0.898841105108 F -17 0.890510705865 V -18 0.88143755162 A -19 0.868756953811 L -20 0.864512087201 S -21 0.867222964396 K -22 0.859689140956 K -23 0.851256238176 L -24 0.84848367909 A -25 0.861801776297 P -26 0.876189202297 E -27 0.881699074117 V -28 0.882257875198 G -29 0.880936147197 N -30 0.887620417373 Q -31 0.890022230882 V -32 0.888068627197 E -33 0.884867087992 Q -34 0.890356715888 L -35 0.897817530012 V -36 0.899899846477 K -37 0.894747891346 A -38 0.891025235368 I -39 0.889994361228 D -40 0.889041753335 A -41 0.89163524262 E -42 0.884316804778 K -43 0.880405876041 A -44 0.879632929748 L -45 0.899695478289 I -46 0.911855829023 N -47 0.910407953427 T -48 0.875267855743 A -49 0.855415506456 S -50 0.825075185743 Q -51 0.825120934202 S -52 0.820959559326 K -53 0.851470685666 K -63 0.843900846199 I -64 0.879897459213 K -65 0.88487255483 P -66 0.883364382488 L -67 0.87147563576 N -68 0.872656069382 N -69 0.871197987557 F -70 0.874814070124 A -71 0.87667609414 A -72 0.878033310592 E -73 0.877734608344 V -74 0.871353691044 G -75 0.877387158598 K -76 0.88861959941 I -77 0.892976219317 R -78 0.884450980282 D -79 0.861103533424 S -80 0.859257484103 N -81 0.848299109029 R -83 0.816561246404 S -84 0.82191788388 K -85 0.836645965647 F -86 0.875738500331 F -87 0.883133998555 N -88 0.877652579419 N -89 0.849595709852 L -90 0.838827864006 S -91 0.849981646896 A -92 0.870884238163 I -93 0.888983047843 S -94 0.871051610043 E -95 0.871402750472 S -96 0.865304795498 I -97 0.87782674597 G -98 0.859039087743 F -99 0.836924553493 L -100 0.833840902827 S -101 0.856146257041 W -102 0.878419588355 V -103 0.839779212919 V -104 0.743534426993 V -105 0.712343143587 E -106 0.727368053059 P -107 0.811548149371 T -108 0.851177085231 P -109 0.881174176751 G -110 0.897000689488 P -111 0.915849008132 H -112 0.917542194009 V -113 0.90211714079 A -114 0.881153409381 E -115 0.858579259277 M -116 0.858411450883 R -117 0.864782601593 G -118 0.885924598425 S -119 0.898136966934 A -120 0.910586719058 E -121 0.915659912916 F -122 0.91836522252 Y -123 0.913395695879 T -124 0.899937256722 N -125 0.890352991882 R -126 0.882137104786 I -127 0.884504718762 L -128 0.879588152402 K -129 0.873665909254 E -130 0.851892310898 F -131 0.817122134743 K -132 0.77817220035 G -133 0.758569191656 V -134 0.786589263218 N -135 0.834088881074 Q -136 0.887295847221 D -137 0.900045798313 Q -138 0.911087112853 V -139 0.913571345492 D -140 0.918140087064 W -141 0.910649451474 V -142 0.905798305751 S -143 0.906125343482 N -144 0.915514742945 Y -145 0.921575940045 V -146 0.918612507299 N -147 0.911401023955 F -148 0.905163466346 L -149 0.894232549405 K -150 0.890443959487 D -151 0.886580026967 L -152 0.890446748626 E -153 0.890592732705 K -154 0.891586033212 Y -155 0.895592026062 I -156 0.885622472798 K -157 0.862273837111 Q -158 0.855677188275 Y -159 0.866894934077 H -160 0.889487598967 T -161 0.867468593346 T -162 0.845349765532 G -163 0.82260695724 L -164 0.831030177836 T -165 0.827666835781 W -166 0.831061159952 N -167 0.816635257696 P -168 0.78907704795 K -169 0.744472292592 G -170 0.708006979823 G -176 0.591161863277 T - -pH -7.30 diff --git a/train_model/shifts/5404.tab b/train_model/shifts/5404.tab deleted file mode 100644 index 7a41fb0..0000000 --- a/train_model/shifts/5404.tab +++ /dev/null @@ -1,1081 +0,0 @@ - -DATA SEQUENCE SVLQVLHIPD ERLRKVAKPV EEVNAEIQRI VDDMFETMYA EEGIGLAATQ -DATA SEQUENCE VDIHQRIIVI DVSENRDERL VLINPELLEK SGETGIEEGC LSIPEQRALV -DATA SEQUENCE PRAEKVKIRA LDRDGKPFEL EADGLLAICI QHEMDHLVGK LFMDYLS - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 V N 121.217 - 2 V HN 7.997 - 2 V HA 3.994 - 3 L N 130.588 - 3 L HN 8.588 - 3 L CA 52.981 - 3 L HA 4.440 - 3 L CB 42.220 - 3 L CG 27.370 - 3 L C 175.285 - 4 Q N 119.381 - 4 Q HN 7.987 - 4 Q CA 55.379 - 4 Q HA 4.194 - 4 Q CB 28.956 - 4 Q CG 33.745 - 4 Q C 175.099 - 5 V N 127.079 - 5 V HN 7.998 - 5 V CA 61.367 - 5 V HA 4.193 - 5 V CB 32.202 - 5 V C 176.592 - 6 L N 127.600 - 6 L HN 8.920 - 6 L CA 54.278 - 6 L HA 4.263 - 6 L CB 42.649 - 6 L C 176.215 - 7 H N 117.761 - 7 H HN 8.558 - 7 H CA 52.529 - 7 H HA 5.696 - 7 H CB 31.872 - 7 H C 175.773 - 8 I N 117.441 - 8 I HN 8.349 - 8 I CA 60.517 - 8 I HA 4.335 - 8 I CB 37.951 - 9 P CA 63.032 - 9 P HA 4.682 - 9 P CB 32.090 - 9 P CG 24.281 - 9 P C 175.174 - 10 D N 125.461 - 10 D HN 8.405 - 10 D CA 56.181 - 10 D HA 4.506 - 10 D CB 43.085 - 11 E N 129.727 - 11 E HN 9.105 - 11 E CA 58.773 - 11 E HA 4.156 - 11 E CB 29.226 - 11 E CG 36.209 - 11 E C 179.312 - 12 R N 123.198 - 12 R HN 9.352 - 12 R CA 59.140 - 12 R HA 3.895 - 12 R CB 30.112 - 12 R CG 27.413 - 12 R C 177.239 - 13 L N 113.884 - 13 L HN 7.199 - 13 L CA 55.642 - 13 L HA 4.089 - 13 L CB 43.251 - 13 L CG 27.302 - 13 L C 176.297 - 14 R N 114.754 - 14 R HN 7.330 - 14 R CA 53.562 - 14 R HA 4.599 - 14 R CB 30.589 - 14 R CG 26.176 - 14 R C 175.919 - 15 K N 121.869 - 15 K HN 6.762 - 15 K CA 56.964 - 15 K HA 4.003 - 15 K CB 32.574 - 15 K CG 25.587 - 15 K C 175.225 - 16 V N 122.030 - 16 V HN 7.844 - 16 V CA 61.852 - 16 V HA 3.967 - 16 V CB 31.400 - 16 V C 176.629 - 17 A N 132.129 - 17 A HN 8.304 - 17 A CA 52.752 - 17 A HA 4.077 - 17 A CB 20.374 - 17 A C 178.206 - 18 K N 123.523 - 18 K HN 8.004 - 18 K CA 53.836 - 18 K HA 4.867 - 18 K CB 32.495 - 18 K CG 24.466 - 19 P CA 62.959 - 19 P HA 4.373 - 19 P CB 31.097 - 19 P CG 27.690 - 19 P C 176.484 - 20 V N 126.670 - 20 V HN 10.142 - 20 V CA 62.752 - 20 V HA 4.042 - 20 V CB 31.833 - 20 V C 177.672 - 21 E N 129.997 - 21 E HN 8.969 - 21 E CA 58.840 - 21 E HA 4.152 - 21 E CB 30.234 - 21 E CG 36.341 - 21 E C 175.660 - 22 E N 116.502 - 22 E HN 7.104 - 22 E CA 55.260 - 22 E HA 4.444 - 22 E CB 32.686 - 22 E CG 36.117 - 22 E C 174.693 - 23 V N 127.059 - 23 V HN 9.080 - 23 V CA 63.901 - 23 V HA 3.654 - 23 V CB 29.670 - 23 V C 173.389 - 24 N N 126.117 - 24 N HN 6.750 - 24 N CA 50.507 - 24 N HA 4.924 - 24 N CB 39.772 - 24 N CG 176.222 - 24 N C 178.178 - 25 A N 121.211 - 25 A HN 7.657 - 25 A CA 55.479 - 25 A HA 4.248 - 25 A CB 17.960 - 25 A C 179.967 - 26 E N 120.006 - 26 E HN 7.799 - 26 E CA 59.003 - 26 E HA 4.236 - 26 E CB 28.517 - 26 E CG 36.044 - 26 E C 178.618 - 27 I N 119.589 - 27 I HN 7.660 - 27 I CA 61.306 - 27 I HA 3.911 - 27 I CB 35.131 - 27 I C 177.899 - 28 Q N 118.567 - 28 Q HN 8.099 - 28 Q CA 59.720 - 28 Q HA 3.794 - 28 Q CB 26.917 - 28 Q CG 33.862 - 28 Q C 176.958 - 29 R N 120.073 - 29 R HN 7.665 - 29 R CA 59.049 - 29 R HA 4.169 - 29 R CB 29.058 - 29 R CG 26.827 - 29 R C 178.568 - 30 I N 121.233 - 30 I HN 7.665 - 30 I CA 65.983 - 30 I HA 3.661 - 30 I CB 38.294 - 30 I C 177.887 - 31 V N 120.317 - 31 V HN 8.231 - 31 V CA 66.593 - 31 V HA 3.382 - 31 V CB 31.412 - 31 V C 173.088 - 32 D N 121.195 - 32 D HN 8.050 - 32 D CA 58.120 - 32 D HA 4.733 - 32 D CB 39.415 - 32 D C 179.997 - 33 D N 124.602 - 33 D HN 8.721 - 33 D CA 56.835 - 33 D HA 5.008 - 33 D CB 39.973 - 33 D C 180.701 - 34 M N 125.758 - 34 M HN 9.290 - 34 M CA 60.643 - 34 M HA 3.598 - 34 M CB 32.515 - 34 M CG 32.537 - 34 M C 177.925 - 35 F N 119.572 - 35 F HN 8.545 - 35 F CA 64.160 - 35 F HA 3.925 - 35 F CB 38.673 - 35 F C 176.943 - 36 E N 117.930 - 36 E HN 7.986 - 36 E CA 60.173 - 36 E HA 4.097 - 36 E CB 30.169 - 36 E CG 36.875 - 36 E C 179.913 - 37 T N 116.867 - 37 T HN 8.256 - 37 T CA 67.123 - 37 T HA 3.908 - 37 T CB 69.004 - 37 T C 174.031 - 38 M N 123.069 - 38 M HN 8.546 - 38 M CA 59.977 - 38 M HA 3.372 - 38 M CB 33.283 - 38 M CG 30.169 - 38 M C 178.356 - 39 Y N 115.834 - 39 Y HN 8.545 - 39 Y CA 60.283 - 39 Y HA 4.693 - 39 Y CB 37.341 - 39 Y C 180.470 - 40 A N 124.311 - 40 A HN 8.073 - 40 A CA 55.581 - 40 A HA 4.293 - 40 A CB 18.068 - 40 A C 179.855 - 41 E N 115.942 - 41 E HN 7.843 - 41 E CA 56.601 - 41 E HA 4.253 - 41 E CB 30.209 - 41 E CG 36.098 - 41 E C 174.465 - 42 E N 113.804 - 42 E HN 7.752 - 42 E CA 57.403 - 42 E HA 4.019 - 42 E CB 26.461 - 42 E CG 36.767 - 42 E C 175.768 - 43 G N 103.990 - 43 G HN 8.116 - 43 G CA 43.819 - 43 G HA3 4.871 - 43 G HA2 3.226 - 43 G C 173.747 - 44 I N 109.450 - 44 I HN 8.425 - 44 I CA 61.113 - 44 I HA 4.797 - 44 I CB 38.158 - 44 I C 174.343 - 45 G N 107.927 - 45 G HN 7.094 - 45 G CA 46.207 - 45 G HA3 4.734 - 45 G HA2 3.483 - 45 G C 178.273 - 46 L N 118.899 - 46 L HN 8.619 - 46 L CA 55.181 - 46 L HA 4.458 - 46 L CB 47.033 - 46 L CG 27.303 - 46 L C 173.195 - 47 A N 127.667 - 47 A HN 8.867 - 47 A CA 49.310 - 47 A HA 5.196 - 47 A CB 21.638 - 47 A C 179.215 - 48 A N 127.564 - 48 A HN 8.485 - 48 A CA 56.139 - 48 A HA 3.970 - 48 A CB 18.582 - 48 A C 178.754 - 49 T N 113.722 - 49 T HN 6.986 - 49 T CA 67.001 - 49 T HA 3.332 - 49 T CB 72.106 - 49 T C 176.373 - 50 Q N 111.799 - 50 Q HN 7.383 - 50 Q CA 58.280 - 50 Q HA 3.806 - 50 Q CB 32.488 - 50 Q CG 36.509 - 50 Q C 175.931 - 51 V N 109.174 - 51 V HN 7.753 - 51 V CA 58.686 - 51 V HA 5.020 - 51 V CB 29.748 - 51 V C 175.204 - 52 D N 118.875 - 52 D HN 7.753 - 52 D CA 54.510 - 52 D HA 4.099 - 52 D CB 40.909 - 52 D C 173.623 - 53 I N 119.726 - 53 I HN 7.080 - 53 I CA 59.963 - 53 I HA 3.972 - 53 I CB 38.368 - 53 I C 174.622 - 54 H N 128.385 - 54 H HN 8.071 - 54 H CA 55.248 - 54 H HA 4.638 - 54 H CB 28.544 - 54 H C 177.837 - 55 Q N 121.144 - 55 Q HN 7.999 - 55 Q CA 53.710 - 55 Q HA 5.841 - 55 Q CB 34.963 - 55 Q C 173.705 - 56 R N 119.189 - 56 R HN 7.710 - 56 R CA 57.351 - 56 R HA 4.336 - 56 R CB 28.732 - 56 R CG 28.172 - 56 R C 172.165 - 57 I N 126.984 - 57 I HN 7.976 - 57 I CA 61.049 - 57 I HA 4.575 - 57 I CB 42.299 - 57 I C 173.823 - 58 I N 128.838 - 58 I HN 8.613 - 58 I CA 59.355 - 58 I HA 4.907 - 58 I CB 43.297 - 58 I C 173.933 - 59 V N 119.164 - 59 V HN 8.384 - 59 V CA 58.726 - 59 V HA 5.064 - 59 V CB 32.446 - 59 V C 173.437 - 60 I N 122.437 - 60 I HN 8.729 - 60 I CA 60.130 - 60 I HA 4.710 - 60 I CB 45.569 - 60 I C 175.098 - 61 D N 122.482 - 61 D HN 8.266 - 61 D CA 55.395 - 61 D HA 4.972 - 61 D CB 41.791 - 61 D C 176.861 - 62 V N 118.904 - 62 V HN 9.080 - 62 V CA 60.493 - 62 V HA 4.664 - 62 V CB 31.230 - 62 V C 176.897 - 63 S N 123.025 - 63 S HN 9.111 - 63 S CA 58.705 - 63 S HA 4.369 - 63 S CB 64.808 - 63 S C 175.931 - 64 E N 123.185 - 64 E HN 8.784 - 64 E CA 58.763 - 64 E HA 4.204 - 64 E CB 29.693 - 64 E CG 36.121 - 64 E C 177.999 - 65 N N 114.900 - 65 N HN 8.393 - 65 N CA 52.837 - 65 N HA 4.759 - 65 N CB 38.312 - 65 N CG 177.564 - 65 N C 174.155 - 66 R N 117.250 - 66 R HN 7.806 - 66 R CA 55.792 - 66 R HA 4.242 - 66 R CB 25.285 - 66 R CG 26.720 - 66 R C 175.217 - 67 D N 117.370 - 67 D HN 8.072 - 67 D CA 52.253 - 67 D HA 4.678 - 67 D CB 41.481 - 67 D C 173.676 - 68 E N 124.677 - 68 E HN 8.075 - 68 E CA 54.842 - 68 E HA 4.612 - 68 E CB 30.650 - 68 E CG 36.111 - 68 E C 173.722 - 69 R N 121.303 - 69 R HN 7.658 - 69 R CA 57.148 - 69 R HA 4.366 - 69 R CB 30.877 - 69 R CG 27.270 - 69 R C 176.591 - 70 L N 127.758 - 70 L HN 9.429 - 70 L CA 54.691 - 70 L HA 4.677 - 70 L CB 44.977 - 70 L CG 27.350 - 70 L C 176.180 - 71 V N 125.179 - 71 V HN 8.073 - 71 V CA 61.229 - 71 V HA 4.631 - 71 V CB 34.521 - 71 V C 174.211 - 72 L N 124.851 - 72 L HN 8.871 - 72 L CA 53.224 - 72 L HA 4.857 - 72 L CB 43.798 - 72 L C 174.318 - 73 I N 125.534 - 73 I HN 9.104 - 73 I CA 59.644 - 73 I HA 4.817 - 73 I CB 38.076 - 73 I C 175.032 - 74 N N 122.519 - 74 N HN 9.243 - 74 N CA 54.291 - 74 N HA 4.380 - 74 N CB 36.517 - 74 N CG 177.674 - 75 P CA 62.612 - 75 P HA 5.145 - 75 P CB 32.125 - 75 P CG 27.974 - 75 P C 176.822 - 76 E N 122.004 - 76 E HN 9.312 - 76 E CA 54.405 - 76 E HA 4.572 - 76 E CB 33.227 - 76 E CG 36.447 - 76 E C 174.722 - 77 L N 126.441 - 77 L HN 8.762 - 77 L CA 55.737 - 77 L HA 4.450 - 77 L CB 42.990 - 77 L CG 27.302 - 77 L C 178.277 - 78 L N 128.683 - 78 L HN 9.066 - 78 L CA 56.097 - 78 L HA 4.497 - 78 L CB 42.517 - 78 L CG 28.318 - 78 L C 177.197 - 79 E N 115.927 - 79 E HN 7.561 - 79 E CA 55.355 - 79 E HA 4.640 - 79 E CB 33.779 - 79 E CG 36.078 - 79 E C 173.413 - 80 K N 119.593 - 80 K HN 8.308 - 80 K CA 55.098 - 80 K HA 5.377 - 80 K CB 35.878 - 80 K CG 23.326 - 80 K C 174.591 - 81 S N 114.390 - 81 S HN 8.729 - 81 S CA 57.822 - 81 S HA 4.817 - 81 S CB 65.791 - 81 S C 174.067 - 82 G N 109.475 - 82 G HN 8.429 - 82 G CA 45.089 - 82 G HA3 4.314 - 82 G HA2 3.909 - 82 G C 172.405 - 83 E N 119.004 - 83 E HN 8.424 - 83 E CA 55.665 - 83 E HA 5.119 - 83 E CB 33.168 - 83 E CG 36.295 - 83 E C 174.074 - 84 T N 120.287 - 84 T HN 8.783 - 84 T CA 59.093 - 84 T HA 4.682 - 84 T CB 68.940 - 84 T C 172.532 - 85 G N 110.367 - 85 G HN 7.671 - 85 G CA 46.348 - 85 G HA3 4.209 - 85 G HA2 3.923 - 85 G C 172.103 - 86 I N 124.217 - 86 I HN 10.114 - 86 I CA 59.387 - 86 I HA 4.590 - 86 I CB 42.511 - 86 I C 173.405 - 87 E N 119.439 - 87 E HN 7.873 - 87 E CA 56.407 - 87 E HA 4.014 - 87 E CB 29.218 - 87 E CG 37.882 - 87 E C 174.606 - 88 E N 130.506 - 88 E HN 8.336 - 88 E CA 56.191 - 88 E HA 4.392 - 88 E CB 31.831 - 88 E CG 36.740 - 88 E C 174.546 - 89 G N 103.987 - 89 G HN 7.615 - 89 G CA 43.500 - 89 G HA3 4.587 - 89 G HA2 3.530 - 89 G C 172.286 - 90 C N 121.849 - 90 C HN 10.235 - 90 C CA 57.027 - 90 C HA 5.905 - 90 C CB 33.598 - 90 C C 177.358 - 91 L N 131.176 - 91 L HN 9.943 - 91 L CA 56.824 - 91 L HA 4.305 - 91 L CB 42.785 - 91 L CG 27.399 - 91 L C 178.205 - 92 S N 113.776 - 92 S HN 9.280 - 92 S CA 59.654 - 92 S HA 4.990 - 92 S CB 64.776 - 92 S C 172.471 - 93 I N 120.661 - 93 I HN 7.659 - 93 I CA 58.489 - 93 I HA 4.665 - 93 I CB 39.355 - 94 P CA 64.529 - 94 P HA 4.488 - 94 P CB 32.113 - 94 P CG 27.735 - 94 P C 178.040 - 95 E N 116.257 - 95 E HN 8.791 - 95 E CA 59.570 - 95 E HA 3.979 - 95 E CB 28.620 - 95 E CG 26.721 - 95 E C 176.352 - 96 Q N 119.025 - 96 Q HN 7.601 - 96 Q CA 56.044 - 96 Q HA 4.691 - 96 Q CB 31.046 - 96 Q CG 33.720 - 96 Q C 175.152 - 97 R N 122.514 - 97 R HN 8.306 - 97 R CA 54.448 - 97 R HA 5.502 - 97 R CB 34.254 - 97 R CG 27.173 - 97 R C 180.815 - 98 A N 122.506 - 98 A HN 8.330 - 98 A CA 52.034 - 98 A HA 4.642 - 98 A CB 23.420 - 98 A C 174.610 - 99 L N 124.276 - 99 L HN 8.163 - 99 L CA 55.125 - 99 L HA 4.698 - 99 L CB 42.419 - 99 L CG 27.843 - 99 L C 176.184 - 100 V N 125.535 - 100 V HN 7.159 - 100 V CA 58.165 - 100 V HA 4.612 - 100 V CB 34.646 - 101 P CA 62.727 - 101 P HA 4.702 - 101 P CB 31.194 - 101 P CG 27.364 - 101 P C 176.512 - 102 R N 123.589 - 102 R HN 8.290 - 102 R CA 53.056 - 102 R HA 4.537 - 102 R CB 35.228 - 102 R CG 26.793 - 102 R C 175.334 - 103 A N 123.741 - 103 A HN 8.588 - 103 A CA 51.926 - 103 A HA 4.691 - 103 A CB 19.089 - 103 A C 177.389 - 104 E N 121.412 - 104 E HN 6.991 - 104 E CA 57.479 - 104 E HA 4.068 - 104 E CB 31.204 - 104 E CG 36.732 - 104 E C 174.851 - 105 K N 115.784 - 105 K HN 8.078 - 105 K CA 53.919 - 105 K HA 5.267 - 105 K CB 35.180 - 105 K CG 25.017 - 105 K C 176.112 - 106 V N 112.608 - 106 V HN 8.399 - 106 V CA 58.356 - 106 V HA 5.213 - 106 V CB 35.852 - 106 V C 173.372 - 107 K N 123.527 - 107 K HN 8.492 - 107 K CA 55.068 - 107 K HA 5.517 - 107 K CB 35.363 - 107 K CG 25.690 - 107 K C 175.425 - 108 I N 122.739 - 108 I HN 9.050 - 108 I CA 57.355 - 108 I HA 5.431 - 108 I CB 42.339 - 108 I C 173.985 - 109 R N 121.946 - 109 R HN 8.472 - 109 R CA 53.894 - 109 R HA 5.261 - 109 R CB 33.719 - 109 R CG 27.136 - 109 R C 173.699 - 110 A N 125.845 - 110 A HN 8.310 - 110 A CA 50.638 - 110 A HA 4.499 - 110 A CB 22.046 - 110 A C 173.203 - 111 L N 117.347 - 111 L HN 9.061 - 111 L CA 53.025 - 111 L HA 5.175 - 111 L CB 43.672 - 111 L CG 35.864 - 111 L C 176.590 - 112 D N 120.220 - 112 D HN 8.448 - 112 D CA 51.570 - 112 D HA 4.899 - 112 D CB 40.785 - 112 D C 177.094 - 113 R N 114.773 - 113 R HN 8.017 - 113 R CA 58.639 - 113 R HA 3.898 - 113 R CB 30.034 - 113 R CG 27.854 - 113 R C 174.644 - 114 D N 115.352 - 114 D HN 8.017 - 114 D CA 53.921 - 114 D HA 4.756 - 114 D CB 42.207 - 114 D C 177.180 - 115 G N 110.322 - 115 G HN 8.596 - 115 G CA 45.629 - 115 G HA3 4.191 - 115 G HA2 3.491 - 115 G C 172.995 - 116 K N 124.071 - 116 K HN 8.595 - 116 K CA 53.960 - 116 K HA 4.865 - 116 K CB 32.201 - 116 K CG 24.976 - 117 P CA 62.198 - 117 P HA 5.429 - 117 P CB 32.662 - 117 P CG 27.303 - 117 P C 177.247 - 118 F N 120.077 - 118 F HN 9.190 - 118 F CA 56.479 - 118 F HA 5.017 - 118 F CB 41.182 - 118 F C 171.841 - 119 E N 118.491 - 119 E HN 8.261 - 119 E CA 54.182 - 119 E HA 5.273 - 119 E CB 33.067 - 119 E CG 36.996 - 119 E C 175.331 - 120 L N 124.839 - 120 L HN 8.777 - 120 L CA 54.116 - 120 L HA 4.863 - 120 L CB 46.510 - 120 L CG 26.880 - 120 L C 173.948 - 121 E N 127.637 - 121 E HN 8.589 - 121 E CA 55.174 - 121 E HA 5.137 - 121 E CB 31.267 - 121 E CG 37.118 - 121 E C 174.315 - 122 A N 127.091 - 122 A HN 8.987 - 122 A CA 50.171 - 122 A HA 4.954 - 122 A CB 22.979 - 122 A C 174.269 - 123 D N 121.473 - 123 D HN 8.218 - 123 D CA 51.659 - 123 D HA 5.435 - 123 D CB 43.221 - 123 D C 176.649 - 124 G N 107.599 - 124 G HN 8.210 - 124 G CA 46.594 - 124 G HA3 3.965 - 124 G HA2 3.843 - 124 G C 175.014 - 125 L N 126.774 - 125 L HN 8.618 - 125 L CA 57.440 - 125 L HA 4.039 - 125 L CB 41.916 - 125 L CG 26.984 - 125 L C 171.916 - 126 L N 119.128 - 126 L HN 8.618 - 126 L CA 58.146 - 126 L HA 4.064 - 126 L CB 40.897 - 126 L CG 27.053 - 126 L C 177.983 - 127 A N 119.521 - 127 A HN 7.113 - 127 A CA 54.930 - 127 A HA 3.729 - 127 A CB 17.936 - 127 A C 181.374 - 128 I N 122.528 - 128 I HN 7.661 - 128 I CA 66.357 - 128 I HA 3.418 - 128 I CB 38.199 - 128 I C 176.654 - 129 C N 120.558 - 129 C HN 8.787 - 129 C CA 62.527 - 129 C HA 3.856 - 129 C CB 26.878 - 129 C C 176.779 - 130 I N 118.403 - 130 I HN 8.693 - 130 I CA 67.094 - 130 I HA 3.369 - 130 I CB 38.013 - 130 I C 177.518 - 131 Q N 118.245 - 131 Q HN 7.382 - 131 Q CA 59.621 - 131 Q HA 3.962 - 131 Q CB 31.084 - 131 Q CG 36.412 - 131 Q C 176.882 - 132 H N 120.585 - 132 H HN 8.375 - 132 H CA 59.682 - 132 H HA 4.134 - 132 H CB 28.258 - 132 H C 178.556 - 133 E N 119.616 - 133 E HN 9.108 - 133 E CA 57.792 - 133 E HA 4.841 - 133 E CB 28.231 - 133 E CG 30.493 - 133 E C 179.351 - 134 M N 119.652 - 134 M HN 9.023 - 134 M CA 60.709 - 134 M HA 3.927 - 134 M CB 32.083 - 134 M CG 34.832 - 134 M C 180.261 - 135 D N 121.318 - 135 D HN 8.120 - 135 D CA 56.295 - 135 D HA 4.420 - 135 D CB 38.462 - 135 D C 179.054 - 136 H N 118.000 - 136 H HN 7.263 - 136 H CA 59.724 - 136 H HA 4.668 - 136 H CB 29.206 - 136 H C 179.156 - 137 L N 112.665 - 137 L HN 7.191 - 137 L CA 55.594 - 137 L HA 4.863 - 137 L CB 42.674 - 137 L CG 26.133 - 137 L C 179.015 - 138 V N 112.622 - 138 V HN 7.601 - 138 V CA 59.912 - 138 V HA 4.814 - 138 V CB 30.360 - 138 V C 174.735 - 139 G N 110.962 - 139 G HN 7.938 - 139 G CA 46.509 - 139 G HA3 4.115 - 139 G HA2 3.658 - 139 G C 177.377 - 140 K N 121.177 - 140 K HN 7.955 - 140 K CA 55.451 - 140 K HA 4.364 - 140 K CB 34.401 - 140 K CG 24.395 - 140 K C 173.868 - 141 L N 125.395 - 141 L HN 7.927 - 141 L CA 51.705 - 141 L HA 4.499 - 141 L CB 44.780 - 141 L CG 27.884 - 141 L C 179.631 - 142 F N 121.282 - 142 F HN 9.154 - 142 F CA 60.843 - 142 F HA 4.607 - 142 F CB 37.141 - 142 F C 176.404 - 143 M N 115.602 - 143 M HN 5.393 - 143 M CA 55.310 - 143 M HA 4.089 - 143 M CB 30.935 - 143 M CG 33.340 - 143 M C 177.518 - 144 D N 122.366 - 144 D HN 8.076 - 144 D CA 56.035 - 144 D HA 4.285 - 144 D CB 39.632 - 144 D C 177.457 - 145 Y N 115.735 - 145 Y HN 7.299 - 145 Y CA 59.746 - 145 Y HA 4.380 - 145 Y CB 38.172 - 145 Y C 175.843 - 146 L N 120.623 - 146 L HN 7.312 - 146 L CA 54.733 - 146 L HA 4.607 - 146 L CB 42.060 - 146 L CG 27.409 - 146 L C 176.057 - 147 S N 121.428 - 147 S HN 7.494 - 147 S CA 59.854 - 147 S HA 4.323 - 147 S CB 64.891 - -S2 -2 0.593390903806 V -3 0.591099832146 L -4 0.608733932669 Q -5 0.678347523118 V -6 0.762497693095 L -7 0.832448875047 H -8 0.837855357546 I -9 0.855550975041 P -10 0.870118329557 D -11 0.881720903958 E -12 0.871954438737 R -13 0.852297763787 L -14 0.825289103483 R -15 0.772125895688 K -16 0.726112003538 V -17 0.702967755714 A -18 0.72140762169 K -19 0.753043578887 P -20 0.785615876328 V -21 0.815927462871 E -22 0.846305840562 E -23 0.873321514229 V -24 0.881895496999 N -25 0.867339173234 A -26 0.858155131552 E -27 0.854109023437 I -28 0.873970007549 Q -29 0.888541308448 R -30 0.908048913772 I -31 0.919539491868 V -32 0.929178397142 D -33 0.933093505114 D -34 0.93291622737 M -35 0.927771271279 F -36 0.923086429112 E -37 0.918798309964 T -38 0.915007202213 M -39 0.89180073518 Y -40 0.857393162799 A -41 0.838305227548 E -42 0.84781565846 E -43 0.877133574616 G -44 0.896083055528 I -45 0.90434515909 G -46 0.898695403806 L -47 0.904348357666 A -48 0.905223596298 A -49 0.919689866512 T -50 0.917110125929 Q -51 0.911535185984 V -52 0.883301271396 D -53 0.87600050892 I -54 0.875789093524 H -55 0.893935662019 Q -56 0.891261753954 R -57 0.897178643995 I -58 0.901500972267 I -59 0.908284934821 V -60 0.889728004706 I -61 0.857400834674 D -62 0.828224510853 V -63 0.791064045952 S -64 0.778972077887 E -65 0.757612923078 N -66 0.775515067115 R -67 0.76740186018 D -68 0.781752808712 E -69 0.782514036402 R -70 0.820764844477 L -71 0.854852778886 V -72 0.882759901183 L -73 0.879281513386 I -74 0.866059555283 N -75 0.835689260487 P -76 0.797454932487 E -77 0.776521161663 L -78 0.796853765336 L -79 0.836702831691 E -80 0.851989509734 K -81 0.823978265349 S -82 0.81627566324 G -83 0.825488372399 E -84 0.859703292832 T -85 0.863546807082 G -86 0.866882149384 I -87 0.85547149279 E -88 0.869403122786 E -89 0.883246895701 G -90 0.899713066152 C -91 0.873591313871 L -92 0.839130966536 S -93 0.811281636428 I -94 0.800625972135 P -95 0.827530114193 E -96 0.853842666234 Q -97 0.885218398797 R -98 0.866091176109 A -99 0.836138805258 L -100 0.824348771846 V -101 0.810240139098 P -102 0.815806139758 R -103 0.81839044812 A -104 0.858485680636 E -105 0.89646912668 K -106 0.927367912234 V -107 0.931785459736 K -108 0.930935981365 I -109 0.920308595814 R -110 0.901708429779 A -111 0.88359495734 L -112 0.857401829263 D -113 0.839600262559 R -114 0.808285298772 D -115 0.800999459461 G -116 0.816345948711 K -117 0.856313474077 P -118 0.889618040089 F -119 0.898075290216 E -120 0.901185504508 L -121 0.899543876507 E -122 0.884347528448 A -123 0.868461254932 D -124 0.853212408774 G -125 0.86980179326 L -126 0.884488638953 L -127 0.9084341211 A -128 0.914783200139 I -129 0.921196713918 C -130 0.923117945091 I -131 0.918836235382 Q -132 0.920240119536 H -133 0.917583150604 E -134 0.92252795822 M -135 0.916853154022 D -136 0.914955774325 H -137 0.901194657646 L -138 0.887710013775 V -139 0.868655048025 G -140 0.851379514298 K -141 0.850203609694 L -142 0.854444323463 F -143 0.865436812772 M -144 0.857846270854 D -145 0.832196739401 Y -146 0.80419249063 L -147 0.786551762096 S - -pH -7.20 diff --git a/train_model/shifts/5456.tab b/train_model/shifts/5456.tab deleted file mode 100644 index d2bcddc..0000000 --- a/train_model/shifts/5456.tab +++ /dev/null @@ -1,920 +0,0 @@ -REMARK 11 Q HN 7.790 26.617 9.508 -REMARK 11 Q CA 53.055 26.617 9.508 -REMARK 11 Q CB 29.955 26.617 9.508 -REMARK 11 Q N 121.630 26.617 9.508 -REMARK 12 P CA 63.655 15.450 9.508 -REMARK 12 P CB 31.455 15.450 9.508 -REMARK 46 I HN 7.400 17.747 9.508 -REMARK 46 I CA 59.555 17.747 9.508 -REMARK 46 I CB 38.655 17.747 9.508 -REMARK 46 I N 121.730 17.747 9.508 -REMARK 47 G HN 8.200 20.520 9.508 -REMARK 47 G CA 45.455 20.520 9.508 -REMARK 47 G N 113.820 20.520 9.508 -REMARK 49 R HN 8.420 17.377 9.508 -REMARK 49 R CA 61.555 17.377 9.508 -REMARK 49 R N 116.860 17.377 9.508 -REMARK 72 P CA 62.755 15.910 9.508 -REMARK 72 P CB 29.155 15.910 9.508 -REMARK 152 D HN 8.180 18.350 9.508 -REMARK 152 D CA 53.655 18.350 9.508 -REMARK 152 D CB 41.855 18.350 9.508 -REMARK 152 D N 118.440 18.350 9.508 -REMARK 153 R HN 9.380 17.263 9.508 -REMARK 153 R CA 56.555 17.263 9.508 -REMARK 153 R CB 31.455 17.263 9.508 -REMARK 153 R N 119.240 17.263 9.508 -REMARK 155 D HN 9.190 15.560 9.508 -REMARK 155 D CA 52.555 15.560 9.508 -REMARK 155 D CB 42.955 15.560 9.508 -REMARK 155 D N 121.270 15.560 9.508 -REMARK 156 A HN 9.160 15.437 9.508 -REMARK 156 A CA 55.755 15.437 9.508 -REMARK 156 A CB 18.255 15.437 9.508 -REMARK 156 A N 130.190 15.437 9.508 -REMARK 165 P CA 64.855 20.753 9.508 -REMARK 165 P CB 31.455 20.753 9.508 -REMARK 166 A HN 7.880 26.303 9.508 -REMARK 166 A CA 53.155 26.303 9.508 -REMARK 166 A CB 18.955 26.303 9.508 -REMARK 166 A N 119.540 26.303 9.508 -REMARK 167 G HN 7.720 27.407 9.508 -REMARK 167 G CA 45.955 27.407 9.508 -REMARK 167 G N 105.540 27.407 9.508 -REMARK 168 D HN 8.590 23.773 9.508 -REMARK 168 D CA 57.255 23.773 9.508 -REMARK 168 D CB 40.955 23.773 9.508 -REMARK 168 D N 121.410 23.773 9.508 -REMARK 169 S HN 9.160 16.983 9.508 -REMARK 169 S CA 61.255 16.983 9.508 -REMARK 169 S CB 63.055 16.983 9.508 -REMARK 169 S N 113.790 16.983 9.508 -REMARK 190 F HN 8.580 15.927 9.508 -REMARK 190 F CA 61.255 15.927 9.508 -REMARK 190 F CB 38.955 15.927 9.508 -REMARK 190 F N 123.270 15.927 9.508 -REMARK 191 L HN 7.820 17.923 9.508 -REMARK 191 L CA 57.855 17.923 9.508 -REMARK 191 L CB 40.455 17.923 9.508 -REMARK 191 L N 118.040 17.923 9.508 -REMARK 192 H HN 7.990 20.347 9.508 -REMARK 192 H CA 58.655 20.347 9.508 -REMARK 192 H CB 29.055 20.347 9.508 -REMARK 192 H N 116.150 20.347 9.508 -REMARK 193 K HN 7.740 23.183 9.508 -REMARK 193 K CA 58.855 23.183 9.508 -REMARK 193 K CB 31.955 23.183 9.508 -REMARK 193 K N 119.790 23.183 9.508 -REMARK 194 L HN 7.160 25.677 9.508 -REMARK 194 L CA 56.255 25.677 9.508 -REMARK 194 L CB 41.255 25.677 9.508 -REMARK 194 L N 118.050 25.677 9.508 - -DATA SEQUENCE GSMDIAPDcS QPLDVILLLD GSSSFPASYF DEMKSFAKAF ISKANIGPRL -DATA SEQUENCE TQVSVLQYGS ITTIDVPWNV VPEKAHLLSL VDVMQREGGP SQIGDALGFA -DATA SEQUENCE VRYLTSEMHG ARPGASKAVV ILVTDVSVDS VDAAADAARS NRVTVFPIGI -DATA SEQUENCE GDRYDAAQLR ILAGPAGDSN VVKLQRIEDL PTMVTLGNSF LHKLcSG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 S CA 58.905 - 2 S CB 63.665 - 3 M HN 8.500 - 3 M CA 55.445 - 3 M CB 32.525 - 3 M N 121.340 - 4 D HN 8.140 - 4 D CA 54.405 - 4 D CB 41.065 - 4 D N 121.410 - 5 I HN 7.910 - 5 I CA 60.825 - 5 I CB 39.235 - 5 I N 120.080 - 6 A HN 8.210 - 6 A CA 50.335 - 6 A CB 18.455 - 6 A N 128.630 - 7 P CA 63.045 - 7 P CB 32.065 - 8 D HN 8.310 - 8 D CA 54.005 - 8 D CB 41.065 - 8 D N 120.300 - 9 c HN 8.580 - 9 c CA 55.055 - 9 c CB 39.755 - 9 c N 119.770 - 10 S HN 8.730 - 10 S CA 59.005 - 10 S CB 63.865 - 10 S N 119.260 - 13 L HN 7.300 - 13 L CA 54.475 - 13 L CB 45.215 - 13 L N 128.270 - 14 D HN 9.360 - 14 D CA 53.505 - 14 D CB 41.965 - 14 D N 130.510 - 15 V HN 9.220 - 15 V CA 58.995 - 15 V CB 35.455 - 15 V N 120.730 - 16 I HN 8.540 - 16 I CA 59.625 - 16 I CB 42.235 - 16 I N 124.740 - 17 L HN 8.780 - 17 L CA 53.475 - 17 L CB 42.515 - 17 L N 126.770 - 18 L HN 9.460 - 18 L CA 53.175 - 18 L CB 43.515 - 18 L N 128.660 - 19 L HN 9.100 - 19 L CA 55.275 - 19 L CB 42.015 - 19 L N 124.740 - 20 D HN 5.890 - 20 D CA 53.805 - 20 D CB 41.065 - 20 D N 119.920 - 21 G HN 7.790 - 21 G CA 44.755 - 21 G N 116.310 - 22 S HN 8.520 - 22 S CA 59.305 - 22 S CB 64.765 - 22 S N 116.000 - 23 S HN 8.900 - 23 S CA 59.405 - 23 S CB 63.465 - 23 S N 119.920 - 24 S HN 7.710 - 24 S CA 61.305 - 24 S CB 62.865 - 24 S N 115.500 - 25 F HN 7.200 - 25 F CA 55.505 - 25 F CB 37.865 - 25 F N 118.110 - 26 P CA 63.245 - 26 P CB 32.565 - 27 A HN 8.750 - 27 A CA 55.735 - 27 A CB 18.255 - 27 A N 125.350 - 28 S HN 8.380 - 28 S CA 61.005 - 28 S CB 62.365 - 28 S N 113.770 - 29 Y HN 8.840 - 29 Y CA 60.105 - 29 Y CB 37.065 - 29 Y N 124.010 - 30 F HN 8.010 - 30 F CA 61.605 - 30 F CB 39.065 - 30 F N 121.630 - 31 D HN 7.700 - 31 D CA 58.105 - 31 D CB 39.965 - 31 D N 118.440 - 32 E HN 7.380 - 32 E CA 58.245 - 32 E CB 29.125 - 32 E N 119.160 - 33 M HN 7.790 - 33 M CA 60.145 - 33 M CB 31.625 - 33 M N 119.970 - 34 K HN 8.140 - 34 K CA 60.645 - 34 K CB 31.665 - 34 K N 120.030 - 35 S HN 8.070 - 35 S CA 62.205 - 35 S N 115.590 - 36 F HN 8.340 - 36 F CA 60.905 - 36 F CB 38.465 - 36 F N 123.090 - 37 A HN 8.250 - 37 A CA 55.035 - 37 A CB 17.755 - 37 A N 122.890 - 38 K HN 8.410 - 38 K CA 60.645 - 38 K CB 32.365 - 38 K N 115.790 - 39 A HN 8.250 - 39 A CA 55.035 - 39 A CB 18.155 - 39 A N 123.370 - 40 F HN 8.550 - 40 F CA 62.005 - 40 F CB 38.965 - 40 F N 118.950 - 41 I HN 8.290 - 41 I CA 66.025 - 41 I CB 39.535 - 41 I N 118.600 - 42 S HN 8.290 - 42 S CA 62.805 - 42 S CB 64.465 - 42 S N 112.190 - 43 K HN 7.420 - 43 K CA 56.345 - 43 K CB 33.465 - 43 K N 119.900 - 44 A HN 7.560 - 44 A CA 52.135 - 44 A CB 18.755 - 44 A N 122.790 - 45 N HN 9.000 - 45 N CA 51.005 - 45 N CB 37.065 - 45 N N 121.680 - 50 L HN 7.400 - 50 L CA 53.575 - 50 L CB 41.815 - 50 L N 122.290 - 51 T HN 9.010 - 51 T CA 63.585 - 51 T CB 68.865 - 51 T N 126.020 - 52 Q HN 9.130 - 52 Q CA 55.445 - 52 Q CB 32.025 - 52 Q N 124.680 - 53 V HN 8.760 - 53 V CA 60.195 - 53 V CB 35.455 - 53 V N 122.490 - 54 S HN 8.560 - 54 S CA 55.605 - 54 S CB 65.165 - 54 S N 120.150 - 55 V HN 8.490 - 55 V CA 61.795 - 55 V CB 33.455 - 55 V N 121.110 - 56 L HN 9.220 - 56 L CA 53.475 - 56 L CB 46.315 - 56 L N 132.790 - 57 Q HN 8.470 - 57 Q CA 54.545 - 57 Q CB 33.025 - 57 Q N 114.470 - 58 Y HN 7.990 - 58 Y CA 54.505 - 58 Y CB 42.765 - 58 Y N 116.150 - 59 G HN 6.970 - 59 G CA 45.055 - 59 G N 106.040 - 60 S HN 8.960 - 60 S CA 63.105 - 60 S CB 62.565 - 60 S N 124.870 - 61 I HN 7.650 - 61 I CA 59.625 - 61 I CB 42.435 - 61 I N 112.580 - 62 T HN 8.250 - 62 T CA 62.985 - 62 T CB 67.765 - 62 T N 122.890 - 63 T HN 8.660 - 63 T CA 59.985 - 63 T CB 70.965 - 63 T N 119.050 - 64 I HN 8.300 - 64 I CA 60.825 - 64 I CB 38.435 - 64 I N 122.300 - 65 D HN 8.080 - 65 D CA 56.505 - 65 D CB 42.865 - 65 D N 129.360 - 66 V HN 8.370 - 66 V CA 59.895 - 66 V CB 33.955 - 66 V N 119.780 - 67 P CA 62.345 - 67 P CB 34.065 - 68 W HN 7.620 - 68 W CA 57.205 - 68 W CB 30.965 - 68 W N 114.270 - 69 N HN 8.580 - 69 N N 114.670 - 70 V HN 7.630 - 70 V CA 61.995 - 70 V CB 33.255 - 70 V N 117.920 - 71 V HN 7.970 - 71 V CA 60.595 - 71 V CB 32.455 - 71 V N 122.910 - 73 E HN 8.220 - 73 E CA 54.845 - 73 E CB 31.725 - 73 E N 123.680 - 74 K HN 9.080 - 74 K CA 61.945 - 74 K CB 32.365 - 74 K N 126.850 - 75 A HN 8.940 - 75 A CA 55.835 - 75 A CB 18.055 - 75 A N 119.040 - 76 H HN 7.590 - 76 H CA 58.505 - 76 H CB 29.965 - 76 H N 116.620 - 77 L HN 7.910 - 77 L CA 58.875 - 77 L CB 42.815 - 77 L N 119.600 - 78 L HN 8.460 - 78 L CA 58.975 - 78 L CB 40.915 - 78 L N 117.200 - 79 S HN 7.550 - 79 S CA 61.605 - 79 S CB 62.965 - 79 S N 114.420 - 80 L HN 7.510 - 80 L CA 56.975 - 80 L CB 42.515 - 80 L N 121.430 - 81 V HN 7.700 - 81 V CA 65.895 - 81 V CB 31.355 - 81 V N 119.590 - 82 D HN 7.890 - 82 D CA 58.105 - 82 D CB 41.465 - 82 D N 117.350 - 83 V HN 6.850 - 83 V CA 62.095 - 83 V CB 31.955 - 83 V N 108.700 - 84 M HN 7.680 - 84 M CA 57.945 - 84 M CB 34.725 - 84 M N 121.540 - 85 Q HN 8.700 - 85 Q CA 53.345 - 85 Q CB 31.825 - 85 Q N 120.780 - 86 R HN 8.410 - 86 R CA 56.945 - 86 R CB 29.665 - 86 R N 126.260 - 87 E HN 9.150 - 87 E CA 58.445 - 87 E CB 29.025 - 87 E N 129.140 - 88 G HN 8.530 - 88 G CA 43.955 - 88 G N 110.330 - 89 G HN 8.250 - 89 G CA 43.555 - 89 G N 104.050 - 90 P CA 61.945 - 90 P CB 33.365 - 91 S HN 8.350 - 91 S CA 57.405 - 91 S CB 62.965 - 91 S N 112.440 - 92 Q HN 8.080 - 92 Q CA 54.345 - 92 Q CB 27.725 - 92 Q N 129.360 - 93 I HN 7.740 - 93 I CA 65.425 - 93 I CB 37.735 - 93 I N 122.400 - 94 G HN 10.390 - 94 G CA 46.955 - 94 G N 114.370 - 95 D HN 9.070 - 95 D CA 57.405 - 95 D CB 42.465 - 95 D N 125.180 - 96 A HN 7.590 - 96 A CA 54.635 - 96 A CB 21.055 - 96 A N 120.590 - 97 L HN 8.890 - 97 L CA 57.175 - 97 L CB 40.415 - 97 L N 118.420 - 98 G HN 8.450 - 98 G CA 46.555 - 98 G N 107.010 - 99 F HN 8.310 - 99 F CA 61.405 - 99 F CB 38.665 - 99 F N 123.740 - 100 A HN 8.890 - 100 A CA 55.435 - 100 A CB 18.755 - 100 A N 122.700 - 101 V HN 8.690 - 101 V CA 67.895 - 101 V CB 31.455 - 101 V N 117.050 - 102 R HN 7.520 - 102 R CA 60.045 - 102 R CB 29.765 - 102 R N 119.980 - 103 Y HN 8.430 - 103 Y CA 61.005 - 103 Y CB 37.565 - 103 Y N 122.180 - 104 L HN 8.320 - 104 L CA 56.875 - 104 L CB 44.515 - 104 L N 117.450 - 105 T HN 7.420 - 105 T CA 60.685 - 105 T CB 70.265 - 105 T N 105.340 - 106 S HN 7.310 - 106 S CA 57.005 - 106 S CB 62.465 - 106 S N 116.400 - 107 E HN 9.020 - 107 E CA 58.345 - 107 E CB 29.325 - 107 E N 130.560 - 108 M HN 8.410 - 108 M CA 57.545 - 108 M CB 32.225 - 108 M N 117.830 - 109 H HN 7.320 - 109 H CA 57.305 - 109 H CB 31.665 - 109 H N 115.130 - 110 G HN 7.780 - 110 G CA 44.555 - 110 G N 106.080 - 111 A HN 7.380 - 111 A CA 51.635 - 111 A CB 17.755 - 111 A N 124.250 - 112 R HN 9.010 - 112 R CA 54.045 - 112 R CB 30.465 - 112 R N 122.650 - 113 P CA 63.945 - 113 P CB 31.865 - 114 G HN 8.690 - 114 G CA 44.355 - 114 G N 108.710 - 115 A HN 7.110 - 115 A CA 51.635 - 115 A CB 19.655 - 115 A N 122.120 - 116 S HN 8.320 - 116 S CA 59.905 - 116 S CB 63.765 - 116 S N 117.590 - 117 K HN 8.680 - 117 K CA 54.245 - 117 K CB 36.365 - 117 K N 121.850 - 118 A HN 8.970 - 118 A CA 51.035 - 118 A CB 23.755 - 118 A N 125.630 - 119 V HN 8.830 - 119 V CA 60.195 - 119 V CB 35.955 - 119 V N 118.220 - 120 V HN 9.210 - 120 V CA 61.095 - 120 V CB 33.055 - 120 V N 129.480 - 121 I HN 8.410 - 121 I CA 58.025 - 121 I CB 42.035 - 121 I N 124.410 - 122 L HN 8.310 - 122 L CA 53.875 - 122 L CB 42.315 - 122 L N 128.190 - 123 V HN 9.150 - 123 V CA 63.795 - 123 V CB 35.455 - 123 V N 124.010 - 124 T HN 8.430 - 124 T CA 61.385 - 124 T CB 70.765 - 124 T N 114.480 - 125 D HN 8.180 - 125 D CA 51.805 - 125 D CB 44.865 - 125 D N 125.430 - 126 V HN 9.360 - 126 V CA 62.495 - 126 V CB 33.155 - 126 V N 120.740 - 127 S HN 8.960 - 127 S CA 58.805 - 127 S CB 62.965 - 127 S N 120.110 - 128 V HN 8.850 - 128 V CA 63.095 - 128 V CB 31.955 - 128 V N 122.690 - 129 D HN 8.390 - 129 D CA 50.805 - 129 D CB 42.265 - 129 D N 120.190 - 130 S HN 8.200 - 130 S CA 57.805 - 130 S CB 63.465 - 130 S N 113.820 - 131 V HN 8.720 - 131 V CA 61.695 - 131 V CB 32.455 - 131 V N 117.620 - 132 D HN 8.170 - 132 D CA 57.905 - 132 D CB 40.065 - 132 D N 120.690 - 133 A HN 8.490 - 133 A CA 55.235 - 133 A CB 17.555 - 133 A N 122.510 - 134 A HN 8.620 - 134 A CA 54.835 - 134 A CB 19.555 - 134 A N 124.220 - 135 A HN 8.160 - 135 A CA 55.235 - 135 A CB 19.155 - 135 A N 120.240 - 136 D HN 8.120 - 136 D CA 57.205 - 136 D CB 40.965 - 136 D N 120.070 - 137 A HN 8.340 - 137 A CA 54.935 - 137 A CB 17.255 - 137 A N 124.690 - 138 A HN 8.370 - 138 A CA 55.935 - 138 A CB 16.755 - 138 A N 121.490 - 139 R HN 7.760 - 139 R CA 59.645 - 139 R CB 29.865 - 139 R N 119.150 - 140 S HN 8.840 - 140 S CA 61.505 - 140 S CB 62.965 - 140 S N 116.250 - 141 N HN 7.480 - 141 N CA 53.905 - 141 N CB 40.165 - 141 N N 117.080 - 142 R HN 7.890 - 142 R CA 57.545 - 142 R CB 26.865 - 142 R N 114.280 - 143 V HN 8.390 - 143 V CA 61.595 - 143 V CB 32.755 - 143 V N 119.230 - 144 T HN 8.280 - 144 T CA 63.385 - 144 T CB 68.865 - 144 T N 126.340 - 145 V HN 8.440 - 145 V CA 61.395 - 145 V CB 33.555 - 145 V N 128.130 - 146 F HN 9.240 - 146 F CA 54.805 - 146 F N 126.420 - 147 P CA 60.745 - 147 P CB 32.865 - 148 I HN 9.040 - 148 I CA 59.425 - 148 I CB 38.535 - 148 I N 125.250 - 149 G HN 8.980 - 149 G CA 43.855 - 149 G N 114.260 - 150 I HN 8.110 - 150 I CA 60.025 - 150 I CB 41.035 - 150 I N 124.430 - 151 G HN 8.570 - 151 G CA 44.855 - 151 G N 114.350 - 154 Y HN 6.290 - 154 Y CA 56.105 - 154 Y CB 32.065 - 154 Y N 112.250 - 157 A HN 8.400 - 157 A CA 55.235 - 157 A CB 18.055 - 157 A N 120.810 - 158 Q HN 7.870 - 158 Q CA 59.345 - 158 Q CB 28.525 - 158 Q N 118.450 - 159 L HN 7.690 - 159 L CA 58.575 - 159 L CB 40.915 - 159 L N 116.170 - 160 R HN 7.400 - 160 R CA 59.745 - 160 R CB 30.065 - 160 R N 116.290 - 161 I HN 7.680 - 161 I CA 64.725 - 161 I CB 38.035 - 161 I N 120.430 - 162 L HN 7.870 - 162 L CA 58.075 - 162 L CB 42.715 - 162 L N 118.450 - 163 A HN 7.230 - 163 A CA 52.935 - 163 A CB 20.055 - 163 A N 115.850 - 164 G HN 7.670 - 164 G CA 44.355 - 164 G N 107.200 - 170 N HN 7.720 - 170 N CA 52.105 - 170 N CB 39.465 - 170 N N 119.460 - 171 V HN 7.130 - 171 V CA 62.395 - 171 V CB 33.355 - 171 V N 118.490 - 172 V HN 8.380 - 172 V CA 61.695 - 172 V CB 34.455 - 172 V N 129.640 - 173 K HN 8.380 - 173 K CA 55.245 - 173 K CB 33.665 - 173 K N 126.310 - 174 L HN 9.040 - 174 L CA 52.875 - 174 L CB 44.215 - 174 L N 123.520 - 175 Q HN 9.230 - 175 Q CA 58.545 - 175 Q CB 29.625 - 175 Q N 124.510 - 176 R HN 7.680 - 176 R CA 53.745 - 176 R CB 32.365 - 176 R N 113.820 - 177 I HN 8.490 - 177 I CA 61.025 - 177 I CB 38.035 - 177 I N 123.490 - 178 E HN 9.360 - 178 E CA 59.745 - 178 E CB 28.025 - 178 E N 121.120 - 179 D HN 7.400 - 179 D CA 54.805 - 179 D CB 41.365 - 179 D N 116.290 - 180 L HN 7.950 - 180 L CA 59.375 - 180 L CB 39.715 - 180 L N 121.250 - 181 P CA 66.745 - 181 P CB 30.565 - 182 T HN 6.910 - 182 T CA 63.585 - 182 T CB 68.865 - 182 T N 107.380 - 183 M HN 7.750 - 183 M CA 58.345 - 183 M CB 33.025 - 183 M N 120.140 - 184 V HN 7.470 - 184 V CA 62.895 - 184 V CB 32.555 - 184 V N 112.100 - 185 T HN 7.780 - 185 T CA 63.685 - 185 T CB 69.565 - 185 T N 111.360 - 186 L HN 7.880 - 186 L CA 55.475 - 186 L CB 42.015 - 186 L N 122.030 - 187 G HN 7.900 - 187 G CA 44.755 - 187 G N 108.850 - 188 N HN 8.800 - 188 N N 114.670 - 195 c HN 7.750 - 195 c CA 54.955 - 195 c CB 40.955 - 195 c N 112.400 - 196 S HN 7.860 - 196 S CA 58.705 - 196 S CB 64.465 - 196 S N 115.390 - 197 G HN 7.830 - 197 G CA 45.755 - 197 G N 116.420 - -S2 -2 0.437477105207 S -3 0.505788099449 M -4 0.679073616416 D -5 0.616204043365 I -6 0.60593756597 A -7 0.650688574572 P -8 0.802257981765 D -9 0.900972422064 C -10 0.836814130743 S -13 0.870971746288 L -14 0.901801063363 D -15 0.91451993468 V -16 0.899030169805 I -17 0.866963993772 L -18 0.855803571803 L -19 0.845748488753 L -20 0.85119771607 D -21 0.807453986144 G -22 0.793238223014 S -23 0.793564670641 S -24 0.82764648247 S -25 0.842896928906 F -26 0.846442897243 P -27 0.860125937287 A -28 0.874557517149 S -29 0.89604394269 Y -30 0.905760395145 F -31 0.919446506744 D -32 0.918587987404 E -33 0.923386421293 M -34 0.919134436062 K -35 0.912007890528 S -36 0.902847405887 F -37 0.898136715224 A -38 0.902169964064 K -39 0.904119073825 A -40 0.912093225938 F -41 0.909060643373 I -42 0.886572664464 S -43 0.852218854963 K -44 0.845388461551 A -45 0.865465220633 N -50 0.866658214503 L -51 0.876105497424 T -52 0.877301060243 Q -53 0.877912623588 V -54 0.873509035052 S -55 0.873283582962 V -56 0.891869755378 L -57 0.904115918854 Q -58 0.922505087099 Y -59 0.922323753159 G -60 0.926367935747 S -61 0.91281890793 I -62 0.873488981885 T -63 0.864806569713 T -64 0.859598770026 I -65 0.888778721816 D -66 0.856675193165 V -67 0.825396954956 P -68 0.762386176752 W -69 0.671864491826 N -70 0.584492364206 V -71 0.569890642274 V -73 0.79717932818 E -74 0.90872674369 K -75 0.920520499157 A -76 0.919504256761 H -77 0.914101317335 L -78 0.90859177344 L -79 0.899102619552 S -80 0.900920832827 L -81 0.909791540996 V -82 0.922950106945 D -83 0.911626618719 V -84 0.889686220024 M -85 0.86920718624 Q -86 0.843129248942 R -87 0.821549695914 E -88 0.779042654163 G -89 0.757690091364 G -90 0.772058967834 P -91 0.820640222421 S -92 0.879645495165 Q -93 0.910308033276 I -94 0.925975782949 G -95 0.929669567523 D -96 0.903177539272 A -97 0.884892708308 L -98 0.871571966799 G -99 0.8917922266 F -100 0.91007975982 A -101 0.926189118524 V -102 0.917543985918 R -103 0.890662421431 Y -104 0.866881505608 L -105 0.856495505708 T -106 0.860623609375 S -107 0.869488709039 E -108 0.868761615966 M -109 0.868262737799 H -110 0.832644158647 G -111 0.7771252651 A -112 0.699555739307 R -113 0.675888643761 P -114 0.687862463224 G -115 0.756976835164 A -116 0.814677482583 S -117 0.870880968204 K -118 0.892221478177 A -119 0.906379241998 V -120 0.895794770384 V -121 0.888245331483 I -122 0.846057049463 L -123 0.843594100797 V -124 0.82474781091 T -125 0.838300144651 D -126 0.76344640779 V -127 0.753851997834 S -128 0.744188982934 V -129 0.802721676013 D -130 0.829970189035 S -131 0.864765585837 V -132 0.891907783833 D -133 0.885308099686 A -134 0.883504126693 A -135 0.880943216516 A -136 0.901000791783 D -137 0.901972281695 A -138 0.904282858862 A -139 0.89204355352 R -140 0.883942365336 S -141 0.858102128282 N -142 0.847668676668 R -143 0.827366438283 V -144 0.832541734549 T -145 0.84165692598 V -146 0.868430048516 F -147 0.885324437509 P -148 0.882459964544 I -149 0.858203991194 G -150 0.847709091451 I -151 0.858350970491 G -154 0.944533518112 Y -157 0.91177354179 A -158 0.910511881467 Q -159 0.913235781853 L -160 0.914548075797 R -161 0.902814739288 I -162 0.87566666662 L -163 0.82583978829 A -164 0.773409925123 G -170 0.769756869347 N -171 0.771188603178 V -172 0.795583406589 V -173 0.817129612159 K -174 0.86252270192 L -175 0.873841430878 Q -176 0.889036727687 R -177 0.885819250876 I -178 0.909382746579 E -179 0.921942627419 D -180 0.934104321519 L -181 0.919634494324 P -182 0.89360398172 T -183 0.865826517623 M -184 0.820537672476 V -185 0.77523092884 T -186 0.703917887024 L -187 0.678901153385 G -188 0.670522232069 N -195 0.945831608651 C -196 0.816726064189 S -197 0.761847425281 G - -pH -6.00 diff --git a/train_model/shifts/5458.tab b/train_model/shifts/5458.tab deleted file mode 100644 index 0443ffb..0000000 --- a/train_model/shifts/5458.tab +++ /dev/null @@ -1,1084 +0,0 @@ -REMARK 84 R N 123.200 93.713 57.479 -REMARK 84 R HN 8.560 93.713 57.479 -REMARK 84 R CA 60.305 93.713 57.479 -REMARK 84 R CB 29.905 93.713 57.479 -REMARK 84 R C 177.800 93.713 57.479 -REMARK 85 D N 117.500 96.457 57.479 -REMARK 85 D HN 8.410 96.457 57.479 -REMARK 85 D CA 55.105 96.457 57.479 -REMARK 85 D CB 40.605 96.457 57.479 -REMARK 85 D C 176.800 96.457 57.479 -REMARK 86 S N 115.900 98.673 57.479 -REMARK 86 S HN 7.480 98.673 57.479 -REMARK 86 S CA 59.305 98.673 57.479 -REMARK 86 S CB 64.905 98.673 57.479 -REMARK 86 S C 173.800 98.673 57.479 -REMARK 87 D N 118.600 98.450 57.479 -REMARK 87 D HN 8.390 98.450 57.479 -REMARK 87 D CA 54.005 98.450 57.479 -REMARK 87 D CB 40.105 98.450 57.479 -REMARK 87 D C 177.300 98.450 57.479 -REMARK 88 L N 118.100 93.113 57.479 -REMARK 88 L HN 8.060 93.113 57.479 -REMARK 88 L CA 56.605 93.113 57.479 -REMARK 88 L CB 43.405 93.113 57.479 -REMARK 88 L C 178.200 93.113 57.479 -REMARK 94 N N 126.200 93.617 57.479 -REMARK 94 N HN 9.160 93.617 57.479 -REMARK 94 N CA 53.405 93.617 57.479 -REMARK 94 N CB 38.905 93.617 57.479 -REMARK 94 N C 175.700 93.617 57.479 -REMARK 95 K N 126.600 96.460 57.479 -REMARK 95 K HN 8.490 96.460 57.479 -REMARK 95 K CA 55.205 96.460 57.479 -REMARK 95 K CB 32.605 96.460 57.479 -REMARK 95 K C 176.600 96.460 57.479 -REMARK 96 G N 113.200 93.927 57.479 -REMARK 96 G HN 8.950 93.927 57.479 -REMARK 96 G CA 46.905 93.927 57.479 -REMARK 96 G C 174.400 93.927 57.479 - -DATA SEQUENCE MTLKELYAET RSHMQKSLEV LEHNLAGLRT GRANPALLLH LKVEYYGAHV -DATA SEQUENCE PLNQIATVTA PDPRTLVVQS WDQNALKAIE KAIRDSDLGL NPSNKGDALY -DATA SEQUENCE INIPPLTEER RKDLVRAVRQ YAEEGRVAIR NIRREALDKL KKLAKELHLS -DATA SEQUENCE EDETKRAEAE IQKITDEFIA KADQLAEKKE QEILG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M CA 55.205 - 1 M CB 34.405 - 2 T N 113.900 - 2 T HN 8.260 - 2 T CA 59.805 - 2 T CB 71.505 - 2 T C 175.400 - 3 L N 120.600 - 3 L HN 8.640 - 3 L CA 58.005 - 3 L CB 40.805 - 3 L C 177.500 - 4 K N 115.600 - 4 K HN 7.910 - 4 K CA 60.105 - 4 K CB 32.305 - 4 K C 180.400 - 5 E N 119.400 - 5 E HN 7.560 - 5 E CA 59.005 - 5 E CB 30.205 - 5 E C 179.000 - 6 L N 123.800 - 6 L HN 7.960 - 6 L CA 58.205 - 6 L CB 40.705 - 6 L C 181.300 - 7 Y N 123.300 - 7 Y HN 8.630 - 7 Y CA 58.705 - 7 Y CB 36.205 - 7 Y C 178.400 - 8 A N 121.700 - 8 A HN 8.010 - 8 A CA 55.405 - 8 A CB 18.205 - 8 A C 180.800 - 9 E N 120.700 - 9 E HN 8.670 - 9 E CA 59.405 - 9 E CB 29.905 - 9 E C 178.100 - 10 T N 117.300 - 10 T HN 8.140 - 10 T CA 68.105 - 10 T C 175.900 - 11 R N 119.900 - 11 R HN 8.210 - 11 R CA 60.405 - 11 R CB 30.405 - 11 R C 177.600 - 12 S N 114.000 - 12 S HN 8.200 - 12 S CA 61.805 - 12 S CB 62.705 - 12 S C 177.900 - 13 H N 119.900 - 13 H HN 8.470 - 13 H CA 58.405 - 13 H CB 30.205 - 13 H C 178.900 - 14 M N 121.200 - 14 M HN 8.260 - 14 M CA 60.805 - 14 M CB 29.905 - 14 M C 177.300 - 15 Q N 121.000 - 15 Q HN 8.510 - 15 Q CA 59.005 - 15 Q CB 27.605 - 15 Q C 178.500 - 16 K N 119.300 - 16 K HN 7.750 - 16 K CA 59.105 - 16 K CB 31.505 - 16 K C 179.500 - 17 S N 115.600 - 17 S HN 7.600 - 17 S CA 62.905 - 17 S C 177.500 - 18 L N 124.900 - 18 L HN 8.330 - 18 L CA 57.405 - 18 L CB 41.905 - 18 L C 178.800 - 19 E N 120.200 - 19 E HN 8.250 - 19 E CA 59.505 - 19 E CB 29.105 - 19 E C 179.700 - 20 V N 121.800 - 20 V HN 7.820 - 20 V CA 66.705 - 20 V CB 31.905 - 20 V C 178.200 - 21 L N 121.200 - 21 L HN 7.530 - 21 L CA 58.505 - 21 L CB 41.005 - 21 L C 178.300 - 22 E N 119.300 - 22 E HN 8.860 - 22 E CA 60.605 - 22 E CB 29.605 - 22 E C 179.300 - 23 H N 118.700 - 23 H HN 8.330 - 23 H CA 59.005 - 23 H CB 28.805 - 23 H C 177.900 - 24 N N 120.300 - 24 N HN 8.480 - 24 N CA 55.305 - 24 N CB 36.205 - 24 N C 178.300 - 25 L N 118.100 - 25 L HN 8.420 - 25 L CA 57.305 - 25 L CB 41.205 - 25 L C 179.000 - 26 A N 120.900 - 26 A HN 8.140 - 26 A CA 54.305 - 26 A CB 18.205 - 26 A C 179.100 - 27 G N 102.200 - 27 G HN 7.230 - 27 G CA 45.205 - 27 G C 174.200 - 28 L N 119.600 - 28 L HN 7.070 - 28 L CA 54.005 - 28 L CB 42.105 - 28 L C 176.600 - 29 R N 125.300 - 29 R HN 8.530 - 29 R CA 56.205 - 29 R CB 29.905 - 29 R C 175.300 - 30 T N 111.200 - 30 T HN 8.030 - 30 T CA 61.105 - 30 T CB 69.705 - 30 T C 174.800 - 31 G N 108.300 - 31 G HN 8.470 - 31 G CA 45.805 - 31 G C 173.400 - 32 R N 118.200 - 32 R HN 7.650 - 32 R CA 54.405 - 32 R CB 32.405 - 32 R C 175.800 - 33 A N 125.300 - 33 A HN 8.640 - 33 A CA 53.305 - 33 A CB 19.105 - 33 A C 176.100 - 34 N N 120.800 - 34 N HN 7.740 - 34 N CA 49.905 - 34 N CB 40.305 - 34 N C 173.900 - 35 P CA 65.305 - 35 P CB 32.605 - 35 P C 176.700 - 36 A N 117.200 - 36 A HN 7.990 - 36 A CA 54.705 - 36 A CB 18.405 - 36 A C 178.400 - 37 L N 116.700 - 37 L HN 7.710 - 37 L CA 57.205 - 37 L CB 43.305 - 37 L C 177.300 - 38 L N 111.500 - 38 L HN 7.220 - 38 L CA 54.205 - 38 L CB 44.305 - 38 L C 177.800 - 39 L N 115.700 - 39 L HN 7.260 - 39 L CA 58.605 - 39 L CB 42.605 - 39 L C 176.500 - 40 H N 112.700 - 40 H HN 8.020 - 40 H CA 55.105 - 40 H CB 29.905 - 40 H C 175.700 - 41 L N 123.300 - 41 L HN 7.280 - 41 L CA 55.705 - 41 L CB 43.005 - 41 L C 176.100 - 42 K N 123.400 - 42 K HN 8.310 - 42 K CA 55.705 - 42 K CB 33.205 - 42 K C 175.900 - 43 V N 123.700 - 43 V HN 9.150 - 43 V CA 60.505 - 43 V CB 34.705 - 43 V C 174.800 - 44 E N 127.600 - 44 E HN 8.430 - 44 E CA 56.405 - 44 E CB 29.205 - 44 E C 174.900 - 45 Y N 130.200 - 45 Y HN 8.980 - 45 Y CA 57.005 - 45 Y CB 41.205 - 45 Y C 174.100 - 46 Y N 125.000 - 46 Y HN 8.600 - 46 Y CA 59.205 - 46 Y CB 35.805 - 46 Y C 176.300 - 47 G N 104.500 - 47 G HN 8.380 - 47 G CA 45.605 - 47 G C 173.400 - 48 A N 123.600 - 48 A HN 7.640 - 48 A CA 50.305 - 48 A CB 21.505 - 48 A C 175.600 - 49 H N 119.800 - 49 H HN 8.490 - 49 H CA 55.905 - 49 H CB 30.705 - 49 H C 175.600 - 50 V N 121.300 - 50 V HN 9.120 - 50 V CA 57.805 - 50 V CB 33.905 - 50 V C 172.700 - 51 P CA 62.405 - 51 P CB 32.105 - 51 P C 178.600 - 52 L N 125.400 - 52 L HN 8.690 - 52 L CA 59.805 - 52 L CB 41.505 - 52 L C 178.000 - 53 N N 111.700 - 53 N HN 8.090 - 53 N CA 54.705 - 53 N CB 38.205 - 53 N C 175.700 - 54 Q N 117.600 - 54 Q HN 8.060 - 54 Q CA 57.205 - 54 Q CB 29.605 - 54 Q C 177.300 - 55 I N 109.900 - 55 I HN 7.610 - 55 I CA 60.205 - 55 I CB 40.705 - 55 I C 173.300 - 56 A N 124.300 - 56 A HN 7.830 - 56 A CA 51.205 - 56 A CB 22.905 - 56 A C 175.300 - 57 T N 110.800 - 57 T HN 8.590 - 57 T CA 60.305 - 57 T CB 71.205 - 57 T C 173.900 - 58 V N 123.600 - 58 V HN 8.540 - 58 V CA 60.505 - 58 V CB 34.205 - 58 V C 174.800 - 59 T N 118.500 - 59 T HN 8.890 - 59 T CA 59.705 - 59 T CB 72.305 - 59 T C 172.400 - 60 A N 123.500 - 60 A HN 8.580 - 60 A CA 48.305 - 60 A CB 20.105 - 60 A C 175.200 - 61 P CA 64.205 - 61 P CB 32.105 - 61 P C 175.900 - 62 D N 115.200 - 62 D HN 7.780 - 62 D CA 52.505 - 62 D CB 41.105 - 62 D C 174.200 - 63 P CA 64.805 - 63 P CB 32.805 - 63 P C 176.800 - 64 R N 115.700 - 64 R HN 8.440 - 64 R CA 54.805 - 64 R CB 31.905 - 64 R C 175.700 - 65 T N 118.300 - 65 T HN 7.400 - 65 T CA 62.605 - 65 T CB 71.505 - 65 T C 172.900 - 66 L N 121.900 - 66 L HN 8.720 - 66 L CA 52.705 - 66 L CB 46.405 - 66 L C 175.200 - 67 V N 121.500 - 67 V HN 8.910 - 67 V CA 60.605 - 67 V CB 33.705 - 67 V C 175.700 - 68 V N 127.500 - 68 V HN 8.950 - 68 V CA 60.205 - 68 V CB 33.605 - 68 V C 174.700 - 69 Q N 125.000 - 69 Q HN 8.570 - 69 Q CA 54.705 - 69 Q CB 33.105 - 69 Q C 174.200 - 70 S N 114.600 - 70 S HN 8.240 - 70 S CA 57.205 - 70 S CB 64.505 - 70 S C 173.800 - 71 W N 123.700 - 71 W HN 7.560 - 71 W CA 58.005 - 71 W CB 28.405 - 71 W C 175.700 - 72 D N 119.900 - 72 D HN 7.740 - 72 D CA 52.305 - 72 D CB 41.505 - 72 D C 177.200 - 73 Q N 126.600 - 73 Q HN 9.120 - 73 Q CA 59.105 - 73 Q CB 28.405 - 73 Q C 178.700 - 74 N N 117.200 - 74 N HN 8.540 - 74 N CA 55.805 - 74 N CB 38.105 - 74 N C 178.100 - 75 A N 123.100 - 75 A HN 7.840 - 75 A CA 54.205 - 75 A CB 18.205 - 75 A C 179.000 - 76 L N 116.700 - 76 L HN 7.400 - 76 L CA 58.505 - 76 L CB 41.305 - 76 L C 179.100 - 77 K N 118.000 - 77 K HN 7.770 - 77 K CA 59.305 - 77 K CB 32.005 - 77 K C 179.100 - 78 A N 123.500 - 78 A HN 7.530 - 78 A CA 54.905 - 78 A CB 18.305 - 78 A C 181.200 - 79 I N 121.300 - 79 I HN 8.460 - 79 I CA 65.505 - 79 I CB 38.105 - 79 I C 176.800 - 80 E N 121.000 - 80 E HN 8.510 - 80 E CA 60.805 - 80 E CB 29.405 - 80 E C 177.900 - 81 K N 118.400 - 81 K HN 7.550 - 81 K CA 59.605 - 81 K CB 32.705 - 81 K C 177.400 - 82 A N 120.200 - 82 A HN 7.840 - 82 A CA 55.005 - 82 A CB 19.105 - 82 A C 181.000 - 83 I N 116.300 - 83 I HN 8.420 - 83 I CA 65.505 - 83 I CB 38.505 - 83 I C 179.800 - 89 G N 107.900 - 89 G HN 8.380 - 89 G CA 46.505 - 89 G C 174.500 - 90 L N 117.200 - 90 L HN 7.420 - 90 L CA 53.005 - 90 L CB 44.405 - 90 L C 175.800 - 91 N N 118.600 - 91 N HN 8.790 - 91 N CA 50.105 - 91 N CB 39.705 - 91 N C 172.800 - 92 P CA 62.405 - 92 P CB 33.305 - 92 P C 175.000 - 93 S N 116.300 - 93 S HN 8.880 - 93 S CA 56.905 - 93 S CB 64.505 - 93 S C 174.000 - 97 D N 119.800 - 97 D HN 8.400 - 97 D CA 53.505 - 97 D CB 40.305 - 97 D C 175.100 - 98 A N 119.100 - 98 A HN 7.480 - 98 A CA 51.205 - 98 A CB 22.305 - 98 A C 175.900 - 99 L N 117.300 - 99 L HN 8.760 - 99 L CA 52.805 - 99 L CB 44.205 - 99 L C 175.300 - 100 Y N 123.400 - 100 Y HN 9.110 - 100 Y CA 57.605 - 100 Y CB 40.505 - 100 Y C 176.100 - 101 I N 124.600 - 101 I HN 9.390 - 101 I CA 60.405 - 101 I CB 40.505 - 101 I C 173.800 - 102 N N 126.100 - 102 N HN 8.750 - 102 N CA 53.005 - 102 N CB 40.005 - 102 N C 174.400 - 103 I N 127.300 - 103 I HN 8.690 - 103 I CA 56.305 - 103 I CB 37.105 - 103 I C 173.900 - 105 P CA 62.205 - 105 P CB 32.205 - 105 P C 177.500 - 106 L N 121.200 - 106 L HN 8.570 - 106 L CA 54.605 - 106 L CB 43.605 - 106 L C 178.100 - 107 T N 112.100 - 107 T HN 7.590 - 107 T CA 60.405 - 107 T CB 70.805 - 107 T C 175.600 - 108 E N 122.200 - 108 E HN 8.990 - 108 E CA 60.005 - 108 E CB 29.305 - 108 E C 179.000 - 109 E N 117.800 - 109 E HN 8.770 - 109 E CA 59.905 - 109 E CB 29.105 - 109 E C 178.800 - 110 R N 119.500 - 110 R HN 7.550 - 110 R CA 58.105 - 110 R CB 30.105 - 110 R C 178.900 - 111 R N 119.200 - 111 R HN 8.470 - 111 R CA 60.705 - 111 R CB 30.505 - 111 R C 178.000 - 112 K N 117.100 - 112 K HN 7.890 - 112 K CA 59.905 - 112 K CB 32.105 - 112 K C 179.800 - 113 D N 120.400 - 113 D HN 7.780 - 113 D CA 57.405 - 113 D CB 41.105 - 113 D C 179.300 - 114 L N 122.000 - 114 L HN 8.420 - 114 L CA 57.905 - 114 L CB 42.805 - 114 L C 179.100 - 115 V N 119.700 - 115 V HN 8.320 - 115 V CA 67.805 - 115 V CB 31.505 - 115 V C 177.900 - 116 R N 119.300 - 116 R HN 7.710 - 116 R CA 59.905 - 116 R CB 29.405 - 116 R C 179.100 - 117 A N 122.300 - 117 A HN 7.800 - 117 A CA 55.105 - 117 A CB 18.005 - 117 A C 179.600 - 118 V N 118.700 - 118 V HN 8.370 - 118 V CA 67.305 - 118 V CB 31.505 - 118 V C 177.900 - 119 R N 117.300 - 119 R HN 8.190 - 119 R CA 59.705 - 119 R CB 29.605 - 119 R C 179.800 - 120 Q N 122.000 - 120 Q HN 8.320 - 120 Q CA 59.005 - 120 Q CB 28.005 - 120 Q C 179.000 - 121 Y N 119.300 - 121 Y HN 8.600 - 121 Y CA 59.905 - 121 Y CB 36.905 - 121 Y C 180.000 - 122 A N 123.000 - 122 A HN 9.130 - 122 A CA 55.805 - 122 A CB 18.305 - 122 A C 179.000 - 123 E N 119.300 - 123 E HN 8.050 - 123 E CA 59.205 - 123 E CB 28.605 - 123 E C 178.600 - 124 E N 119.000 - 124 E HN 8.220 - 124 E CA 59.805 - 124 E CB 29.405 - 124 E C 180.600 - 125 G N 108.400 - 125 G HN 8.400 - 125 G CA 47.105 - 125 G C 175.200 - 126 R N 121.900 - 126 R HN 8.600 - 126 R CA 60.905 - 126 R CB 30.105 - 126 R C 178.800 - 127 V N 120.300 - 127 V HN 8.750 - 127 V CA 66.905 - 127 V CB 31.805 - 127 V C 178.600 - 128 A N 122.500 - 128 A HN 7.960 - 128 A CA 55.605 - 128 A CB 17.805 - 128 A C 181.300 - 129 I N 119.800 - 129 I HN 8.240 - 129 I CA 66.105 - 129 I CB 38.305 - 129 I C 178.400 - 130 R N 119.900 - 130 R HN 8.750 - 130 R CA 60.705 - 130 R CB 29.705 - 130 R C 179.900 - 131 N N 122.200 - 131 N HN 8.760 - 131 N CA 56.105 - 131 N CB 37.805 - 131 N C 177.900 - 132 I N 123.800 - 132 I HN 8.050 - 132 I CA 64.905 - 132 I CB 37.305 - 132 I C 178.400 - 133 R N 121.600 - 133 R HN 8.090 - 133 R CA 60.105 - 133 R CB 28.205 - 133 R C 177.100 - 134 R N 118.600 - 134 R HN 7.750 - 134 R CA 59.905 - 134 R CB 29.805 - 134 R C 179.000 - 135 E N 119.700 - 135 E HN 8.060 - 135 E CA 59.505 - 135 E CB 29.705 - 135 E C 179.500 - 136 A N 124.100 - 136 A HN 8.840 - 136 A CA 55.405 - 136 A CB 19.305 - 136 A C 180.100 - 137 L N 118.200 - 137 L HN 8.540 - 137 L CA 57.605 - 137 L CB 41.105 - 137 L C 180.400 - 138 D N 122.500 - 138 D HN 8.140 - 138 D CA 57.705 - 138 D CB 40.405 - 138 D C 179.800 - 139 K N 121.600 - 139 K HN 8.220 - 139 K CA 60.005 - 139 K CB 34.705 - 139 K C 179.700 - 140 L N 121.600 - 140 L HN 8.790 - 140 L CA 57.905 - 140 L CB 41.405 - 140 L C 177.300 - 141 K N 118.000 - 141 K HN 7.750 - 141 K CA 59.805 - 141 K CB 32.205 - 141 K C 179.600 - 142 K N 118.300 - 142 K HN 7.160 - 142 K CA 59.205 - 142 K CB 32.705 - 142 K C 179.300 - 143 L N 122.200 - 143 L HN 8.550 - 143 L CA 57.805 - 143 L CB 42.405 - 143 L C 178.700 - 144 A N 120.400 - 144 A HN 9.230 - 144 A CA 55.305 - 144 A CB 18.605 - 144 A C 180.400 - 145 K N 115.800 - 145 K HN 7.050 - 145 K CA 58.405 - 145 K CB 32.505 - 145 K C 179.300 - 146 E N 120.600 - 146 E HN 7.820 - 146 E CA 59.105 - 146 E CB 30.205 - 146 E C 178.500 - 147 L N 115.100 - 147 L HN 8.530 - 147 L CA 54.305 - 147 L CB 41.905 - 147 L C 176.700 - 148 H N 115.600 - 148 H HN 7.470 - 148 H CA 56.105 - 148 H CB 26.005 - 148 H C 175.200 - 149 L N 117.000 - 149 L HN 8.020 - 149 L CA 55.005 - 149 L CB 42.405 - 149 L C 178.600 - 150 S N 119.100 - 150 S HN 9.240 - 150 S CA 57.305 - 150 S CB 65.405 - 150 S C 176.200 - 151 E N 124.200 - 151 E HN 9.230 - 151 E CA 60.305 - 151 E CB 29.305 - 151 E C 179.000 - 152 D N 118.200 - 152 D HN 8.520 - 152 D CA 57.605 - 152 D CB 41.105 - 152 D C 179.200 - 153 E N 119.600 - 153 E HN 7.900 - 153 E CA 59.305 - 153 E CB 30.905 - 153 E C 179.900 - 154 T N 118.100 - 154 T HN 8.490 - 154 T CA 67.705 - 154 T C 176.400 - 155 K N 122.200 - 155 K HN 8.340 - 155 K CA 59.405 - 155 K CB 32.005 - 155 K C 180.400 - 156 R N 120.500 - 156 R HN 7.980 - 156 R CA 59.405 - 156 R CB 30.005 - 156 R C 178.900 - 157 A N 124.400 - 157 A HN 7.880 - 157 A CA 54.705 - 157 A CB 20.805 - 157 A C 180.300 - 158 E N 119.700 - 158 E HN 8.550 - 158 E CA 60.205 - 158 E CB 29.505 - 158 E C 179.700 - 159 A N 121.600 - 159 A HN 7.970 - 159 A CA 54.805 - 159 A CB 17.705 - 159 A C 180.800 - 160 E N 122.200 - 160 E HN 8.130 - 160 E CA 59.005 - 160 E CB 28.705 - 160 E C 179.400 - 161 I N 119.300 - 161 I HN 8.210 - 161 I CA 64.705 - 161 I CB 37.105 - 161 I C 179.800 - 162 Q N 124.000 - 162 Q HN 8.530 - 162 Q CA 59.005 - 162 Q CB 27.905 - 162 Q C 176.800 - 163 K N 121.400 - 163 K HN 8.240 - 163 K CA 60.005 - 163 K CB 32.305 - 163 K C 180.200 - 164 I N 120.900 - 164 I HN 8.200 - 164 I CA 66.005 - 164 I CB 39.405 - 164 I C 177.600 - 165 T N 116.000 - 165 T HN 7.990 - 165 T CA 68.105 - 165 T CB 72.705 - 165 T C 176.200 - 166 D N 121.200 - 166 D HN 8.850 - 166 D CA 57.705 - 166 D CB 40.205 - 166 D C 179.600 - 167 E N 122.200 - 167 E HN 8.080 - 167 E CA 59.205 - 167 E CB 29.305 - 167 E C 179.300 - 168 F N 118.700 - 168 F HN 8.180 - 168 F CA 64.205 - 168 F CB 39.205 - 168 F C 178.300 - 169 I N 122.400 - 169 I HN 9.140 - 169 I CA 63.805 - 169 I CB 35.805 - 169 I C 177.400 - 170 A N 120.000 - 170 A HN 7.840 - 170 A CA 55.205 - 170 A CB 17.605 - 170 A C 181.400 - 171 K N 118.200 - 171 K HN 7.720 - 171 K CA 59.805 - 171 K CB 33.205 - 171 K C 179.200 - 172 A N 124.800 - 172 A HN 8.440 - 172 A CA 55.705 - 172 A CB 16.905 - 172 A C 178.900 - 173 D N 118.300 - 173 D HN 8.740 - 173 D CA 57.605 - 173 D CB 39.905 - 173 D C 179.900 - 174 Q N 120.000 - 174 Q HN 8.150 - 174 Q CA 59.005 - 174 Q CB 28.805 - 174 Q C 179.000 - 175 L N 120.900 - 175 L HN 8.080 - 175 L CA 58.105 - 175 L CB 42.305 - 175 L C 180.100 - 176 A N 121.400 - 176 A HN 8.130 - 176 A CA 55.305 - 176 A CB 18.705 - 176 A C 179.200 - 177 E N 119.700 - 177 E HN 8.470 - 177 E CA 59.605 - 177 E CB 29.605 - 177 E C 179.300 - 178 K N 118.600 - 178 K HN 8.120 - 178 K CA 59.205 - 178 K CB 32.205 - 178 K C 179.700 - 179 K N 119.900 - 179 K HN 7.780 - 179 K CA 56.705 - 179 K CB 30.305 - 179 K C 178.700 - 180 E N 119.700 - 180 E HN 8.580 - 180 E CA 61.305 - 180 E CB 29.305 - 180 E C 178.500 - 181 Q N 116.600 - 181 Q HN 8.140 - 181 Q CA 58.905 - 181 Q CB 28.005 - 181 Q C 179.200 - 182 E N 119.900 - 182 E HN 7.800 - 182 E CA 59.005 - 182 E CB 30.305 - 182 E C 179.100 - 183 I N 119.600 - 183 I HN 7.890 - 183 I CA 64.805 - 183 I CB 38.805 - 183 I C 176.800 - 184 L N 118.000 - 184 L HN 8.020 - 184 L CA 56.105 - 184 L CB 42.505 - 184 L C 177.500 - 185 G N 113.300 - 185 G HN 7.600 - 185 G CA 46.605 - -S2 -1 0.738064273228 M -2 0.77935484648 T -3 0.84466826999 L -4 0.903775271428 K -5 0.914550223651 E -6 0.914080157961 L -7 0.901973601971 Y -8 0.902907006061 A -9 0.902140463118 E -10 0.910096601778 T -11 0.910809577534 R -12 0.916991944188 S -13 0.917505269028 H -14 0.917353075244 M -15 0.915831606461 Q -16 0.911193977995 K -17 0.909153689139 S -18 0.900575273184 L -19 0.902994908313 E -20 0.905514161512 V -21 0.914671743093 L -22 0.918228772826 E -23 0.912081308374 H -24 0.89129869503 N -25 0.847395403375 L -26 0.81052813086 A -27 0.774927187227 G -28 0.757311774715 L -29 0.703429549083 R -30 0.688931384352 T -31 0.678265258669 G -32 0.726386931373 R -33 0.742302606363 A -34 0.775715271813 N -35 0.781877755392 P -36 0.809336798713 A -37 0.825581752664 L -38 0.845371526596 L -39 0.842675653891 L -40 0.789349627679 H -41 0.771551384566 L -42 0.754103485025 K -43 0.799036113466 V -44 0.795281507702 E -45 0.807609518731 Y -46 0.794732465212 Y -47 0.805435493846 G -48 0.825164749906 A -49 0.839014251837 H -50 0.859803867145 V -51 0.853766885868 P -52 0.848990322043 L -53 0.836152158363 N -54 0.845749097463 Q -55 0.864310243274 I -56 0.877439714548 A -57 0.871818477658 T -58 0.865654754857 V -59 0.847795161481 T -60 0.832186452791 A -61 0.802630834797 P -62 0.797903368041 D -63 0.792475424536 P -64 0.822700333018 R -65 0.845107897178 T -66 0.876706900251 L -67 0.874187917805 V -68 0.861621350326 V -69 0.819856302076 Q -70 0.792076216174 S -71 0.802136971262 W -72 0.84750026854 D -73 0.890602693145 Q -74 0.893909155804 N -75 0.888625604388 A -76 0.893592543135 L -77 0.900034090772 K -78 0.904897953445 A -79 0.899876875858 I -80 0.900899080011 E -81 0.902573088104 K -82 0.910602433652 A -83 0.917757566011 I -89 0.757826872634 G -90 0.80160401011 L -91 0.794407296435 N -92 0.796189632727 P -93 0.765678313072 S -97 0.744950168113 D -98 0.833772977769 A -99 0.861706288396 L -100 0.839920724654 Y -101 0.83228859298 I -102 0.820106883267 N -103 0.834603692406 I -105 0.774316244055 P -106 0.77535606136 L -107 0.818213705756 T -108 0.88141171873 E -109 0.904340732722 E -110 0.908592597171 R -111 0.915423860186 R -112 0.921454529256 K -113 0.92507688399 D -114 0.91677457137 L -115 0.914789082203 V -116 0.913124052228 R -117 0.914829748126 A -118 0.91494058976 V -119 0.917290228841 R -120 0.916247870349 Q -121 0.911665861211 Y -122 0.907729532101 A -123 0.9008212672 E -124 0.89997657358 E -125 0.89640435553 G -126 0.908035105629 R -127 0.914278392315 V -128 0.924159152902 A -129 0.922609579874 I -130 0.921348247573 R -131 0.911653687007 N -132 0.908170048185 I -133 0.908731435357 R -134 0.913751576207 R -135 0.912070446583 E -136 0.913030693892 A -137 0.917229125099 L -138 0.921380938874 D -139 0.91295519102 K -140 0.904038721273 L -141 0.899501220969 K -142 0.899868255568 K -143 0.897091191783 L -144 0.898035476045 A -145 0.88998892294 K -146 0.876715160004 E -147 0.835972906536 L -148 0.818194979789 H -149 0.823191235662 L -150 0.86740613396 S -151 0.907315103858 E -152 0.930331469112 D -153 0.930770101421 E -154 0.926094026505 T -155 0.915979711487 K -156 0.912596864302 R -157 0.909897407611 A -158 0.913847132408 E -159 0.913658307625 A -160 0.909438324253 E -161 0.904448326403 I -162 0.896871897907 Q -163 0.903047773857 K -164 0.91275561495 I -165 0.928973473209 T -166 0.935219532049 D -167 0.931604866769 E -168 0.927299834283 F -169 0.919250247089 I -170 0.914956044797 A -171 0.912892007686 K -172 0.913752604756 A -173 0.91729661469 D -174 0.906346855712 Q -175 0.898299370854 L -176 0.89076367569 A -177 0.892373205385 E -178 0.895784013403 K -179 0.899576801432 K -180 0.909309634426 E -181 0.907798788561 Q -182 0.886624872394 E -183 0.839556606233 I -184 0.788417702352 L -185 0.762243547133 G - -pH -6.40 diff --git a/train_model/shifts/5462.tab b/train_model/shifts/5462.tab deleted file mode 100644 index 3b9ae48..0000000 --- a/train_model/shifts/5462.tab +++ /dev/null @@ -1,1137 +0,0 @@ -REMARK SHIFT outlier: 212 R CA, SPARTA prediction error 8.5275 ppm -REMARK SHIFT outlier: 215 I CA, SPARTA prediction error -7.0655 ppm -REMARK SHIFT outlier: 211 H CB, SPARTA prediction error 8.0075 ppm -REMARK SHIFT outlier: 219 Y CB, SPARTA prediction error 8.4156 ppm - -DATA SEQUENCE MRDTMEILRT ENIVKYFGEF KALDGVSISV NKGDVTLIIG GPNSGKSTLI -DATA SEQUENCE NVITGFLKAD EGRVYFENKD ITNKEPAELY HYGIVRTFQT PQPLKEMTVL -DATA SEQUENCE ENLLIGEINP GESPLNSLFY KKWIPKEEEM VEKAFKILEF LKLSHLYDRK -DATA SEQUENCE AGELSGGQMK LVEIGRALMT NPKMIVMDEP IAGVAPGLAH DIFNHVLELK -DATA SEQUENCE AKGITFLIIE HRLDIVLNYI DHLYVMFNGQ IIAEGRGEEE IKNVLSDPKV -DATA SEQUENCE VEIYIGE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 7 I N 127.700 - 7 I HN 9.332 - 7 I C 172.800 - 7 I CA 61.824 - 7 I CB 41.124 - 8 L N 125.300 - 8 L HN 7.872 - 8 L C 173.900 - 8 L CA 54.024 - 8 L CB 46.224 - 9 R N 125.200 - 9 R HN 9.202 - 9 R C 175.500 - 9 R CA 55.024 - 9 R CB 33.524 - 10 T N 113.500 - 10 T HN 9.232 - 10 T C 173.500 - 10 T CA 59.924 - 10 T CB 70.924 - 11 E N 122.500 - 11 E HN 9.412 - 11 E C 174.800 - 11 E CA 54.324 - 11 E CB 31.824 - 12 N N 122.000 - 12 N HN 8.722 - 12 N C 173.200 - 12 N CA 54.224 - 12 N CB 38.124 - 13 I N 117.200 - 13 I HN 7.892 - 13 I C 177.000 - 13 I CA 60.724 - 13 I CB 35.824 - 14 V N 129.200 - 14 V HN 8.192 - 14 V C 175.000 - 14 V CA 60.324 - 14 V CB 35.324 - 15 K N 127.000 - 15 K HN 7.972 - 15 K C 173.600 - 15 K CA 53.924 - 15 K CB 35.624 - 16 Y N 129.300 - 16 Y HN 9.452 - 16 Y C 176.500 - 16 Y CA 57.324 - 16 Y CB 40.124 - 17 F N 122.400 - 17 F HN 9.302 - 17 F C 176.600 - 17 F CA 56.424 - 17 F CB 39.224 - 19 E N 127.200 - 19 E HN 9.012 - 19 E C 176.300 - 19 E CA 56.924 - 19 E CB 29.624 - 20 F N 122.000 - 20 F HN 8.062 - 20 F C 174.100 - 20 F CA 57.024 - 20 F CB 39.824 - 21 K N 130.600 - 21 K HN 8.482 - 21 K C 173.600 - 21 K CA 55.924 - 21 K CB 31.024 - 22 A N 131.300 - 22 A HN 7.872 - 22 A C 177.600 - 22 A CA 53.024 - 22 A CB 20.524 - 23 L N 111.800 - 23 L HN 7.272 - 23 L C 175.600 - 23 L CA 53.724 - 23 L CB 44.524 - 24 D N 124.300 - 24 D HN 9.132 - 24 D C 174.200 - 24 D CA 51.824 - 24 D CB 41.524 - 25 G N 111.900 - 25 G HN 7.332 - 25 G C 174.800 - 25 G CA 47.524 - 26 V N 123.000 - 26 V HN 8.502 - 26 V C 177.200 - 26 V CA 63.924 - 26 V CB 32.724 - 27 S N 131.200 - 27 S HN 9.122 - 27 S C 172.500 - 27 S CA 56.724 - 27 S CB 63.624 - 28 I N 117.900 - 28 I HN 7.832 - 28 I C 174.600 - 28 I CA 59.124 - 28 I CB 41.924 - 29 S N 116.600 - 29 S HN 8.472 - 29 S C 173.300 - 29 S CA 58.124 - 29 S CB 64.524 - 30 V N 126.400 - 30 V HN 9.362 - 30 V C 175.900 - 30 V CA 60.424 - 30 V CB 34.524 - 31 N N 128.500 - 31 N HN 8.662 - 31 N C 175.300 - 31 N CA 52.324 - 31 N CB 38.724 - 32 K N 122.100 - 32 K HN 8.802 - 32 K C 178.000 - 32 K CA 57.824 - 32 K CB 32.224 - 33 G N 118.400 - 33 G HN 9.612 - 33 G C 173.500 - 33 G CA 44.824 - 34 D N 120.800 - 34 D HN 7.952 - 34 D C 177.700 - 34 D CA 54.224 - 34 D CB 41.724 - 35 V N 123.700 - 35 V HN 10.352 - 35 V C 176.300 - 35 V CA 64.024 - 35 V CB 30.924 - 36 T N 127.800 - 36 T HN 8.832 - 36 T C 171.600 - 36 T CA 62.124 - 36 T CB 70.424 - 37 L N 131.400 - 37 L HN 9.192 - 37 L C 174.300 - 37 L CA 52.324 - 38 I N 126.300 - 38 I HN 8.992 - 38 I C 175.200 - 38 I CA 60.424 - 38 I CB 38.724 - 39 I N 118.200 - 39 I HN 8.642 - 39 I C 175.200 - 39 I CA 58.024 - 40 G N 108.300 - 40 G HN 7.542 - 40 G C 171.700 - 40 G CA 45.724 - 44 S N 119.200 - 44 S HN 8.742 - 44 S C 174.600 - 44 S CA 61.524 - 44 S CB 64.424 - 45 G N 110.900 - 45 G HN 8.902 - 45 G C 175.500 - 45 G CA 45.124 - 46 K N 125.000 - 46 K HN 8.692 - 46 K C 177.900 - 46 K CA 60.124 - 46 K CB 30.524 - 47 S N 117.800 - 47 S HN 9.232 - 47 S C 177.400 - 47 S CA 61.524 - 48 T N 122.800 - 48 T HN 7.492 - 48 T C 175.800 - 48 T CA 66.924 - 48 T CB 67.524 - 49 L N 122.500 - 49 L HN 8.592 - 49 L C 178.500 - 49 L CA 58.524 - 49 L CB 40.324 - 50 I N 116.500 - 50 I HN 7.752 - 50 I C 179.200 - 50 I CA 64.324 - 50 I CB 36.424 - 51 N N 123.700 - 51 N HN 8.462 - 51 N C 176.800 - 51 N CA 56.424 - 51 N CB 37.724 - 52 V N 123.500 - 52 V HN 8.282 - 52 V C 178.900 - 52 V CA 64.724 - 52 V CB 31.224 - 53 I N 118.800 - 53 I HN 8.102 - 53 I C 175.200 - 53 I CA 65.724 - 53 I CB 38.524 - 54 T N 100.500 - 54 T HN 7.402 - 54 T C 174.400 - 54 T CA 61.824 - 54 T CB 69.724 - 55 G N 107.800 - 55 G HN 7.402 - 55 G C 174.900 - 55 G CA 46.724 - 56 F N 121.000 - 56 F HN 8.352 - 56 F C 175.500 - 56 F CA 60.724 - 56 F CB 39.524 - 57 L N 119.900 - 57 L HN 7.542 - 57 L C 174.900 - 57 L CA 52.924 - 57 L CB 47.124 - 58 K N 121.200 - 58 K HN 8.462 - 58 K C 177.600 - 58 K CA 54.524 - 58 K CB 31.924 - 59 A N 126.900 - 59 A HN 9.672 - 59 A C 177.900 - 59 A CA 52.224 - 59 A CB 18.124 - 60 D N 123.400 - 60 D HN 8.242 - 60 D C 176.400 - 60 D CA 57.624 - 60 D CB 42.624 - 61 E N 116.100 - 61 E HN 7.982 - 61 E C 175.300 - 61 E CA 54.824 - 61 E CB 33.824 - 62 G N 109.400 - 62 G HN 8.362 - 62 G C 173.800 - 62 G CA 44.924 - 63 R N 114.600 - 63 R HN 7.752 - 63 R C 174.900 - 63 R CA 53.824 - 63 R CB 36.724 - 64 V N 123.500 - 64 V HN 8.832 - 64 V C 173.400 - 64 V CA 61.524 - 64 V CB 34.024 - 65 Y N 123.700 - 65 Y HN 9.172 - 65 Y C 175.500 - 65 Y CA 56.024 - 65 Y CB 42.124 - 66 F N 124.700 - 66 F HN 9.502 - 66 F C 175.700 - 66 F CA 55.924 - 66 F CB 43.324 - 71 I N 124.000 - 71 I HN 8.842 - 71 I C 175.500 - 71 I CA 60.824 - 71 I CB 37.024 - 72 T N 122.500 - 72 T HN 8.512 - 72 T C 175.800 - 72 T CA 65.624 - 72 T CB 68.924 - 73 N N 123.800 - 73 N HN 9.782 - 73 N C 175.400 - 73 N CA 54.224 - 73 N CB 35.924 - 74 K N 120.300 - 74 K HN 7.392 - 74 K C 175.700 - 74 K CA 56.324 - 74 K CB 33.124 - 75 E N 119.200 - 75 E HN 8.722 - 75 E C 176.400 - 75 E CA 54.524 - 75 E CB 28.224 - 76 P C 179.200 - 76 P CA 66.284 - 76 P CB 31.784 - 77 A N 117.700 - 77 A HN 8.552 - 77 A C 180.100 - 77 A CA 55.024 - 77 A CB 18.324 - 78 E N 117.400 - 78 E HN 7.412 - 78 E C 179.100 - 78 E CA 58.524 - 78 E CB 29.824 - 79 L N 119.500 - 79 L HN 7.792 - 79 L C 179.500 - 79 L CA 57.924 - 79 L CB 39.924 - 80 Y N 121.600 - 80 Y HN 8.102 - 80 Y C 179.800 - 80 Y CA 60.724 - 80 Y CB 37.724 - 81 H N 119.300 - 81 H HN 7.502 - 81 H C 177.200 - 81 H CA 58.624 - 81 H CB 29.424 - 82 Y N 118.500 - 82 Y HN 7.772 - 82 Y C 176.100 - 82 Y CA 58.624 - 82 Y CB 37.724 - 83 G N 104.700 - 83 G HN 7.772 - 83 G C 174.100 - 83 G CA 45.424 - 84 I N 123.400 - 84 I HN 7.492 - 84 I C 173.500 - 84 I CA 60.724 - 84 I CB 38.524 - 85 V N 124.600 - 85 V HN 8.252 - 85 V C 172.900 - 85 V CA 60.024 - 85 V CB 35.324 - 86 R N 125.700 - 86 R HN 8.522 - 86 R C 177.700 - 86 R CA 53.424 - 86 R CB 32.824 - 87 T N 114.200 - 87 T HN 8.232 - 87 T C 174.000 - 87 T CA 61.524 - 87 T CB 69.324 - 88 F N 118.600 - 88 F HN 8.292 - 88 F C 174.100 - 88 F CA 56.324 - 88 F CB 41.624 - 89 Q N 122.100 - 89 Q HN 8.462 - 89 Q C 177.200 - 89 Q CA 55.824 - 89 Q CB 28.324 - 90 T N 126.400 - 90 T HN 8.642 - 90 T C 172.400 - 90 T CA 62.624 - 90 T CB 69.824 - 93 P C 179.100 - 93 P CA 66.084 - 93 P CB 30.544 - 94 L N 116.300 - 94 L HN 7.182 - 94 L C 179.700 - 94 L CA 56.624 - 94 L CB 40.224 - 95 K N 121.600 - 95 K HN 8.012 - 95 K C 177.000 - 95 K CA 59.224 - 95 K CB 31.324 - 96 E N 115.800 - 96 E HN 7.012 - 96 E C 176.300 - 96 E CA 56.024 - 96 E CB 29.624 - 97 M N 119.400 - 97 M HN 7.242 - 97 M C 175.800 - 97 M CA 54.724 - 97 M CB 33.824 - 98 T N 111.200 - 98 T HN 9.112 - 98 T C 177.800 - 98 T CA 61.724 - 98 T CB 71.924 - 99 V N 124.700 - 99 V HN 8.442 - 99 V C 177.300 - 99 V CA 68.424 - 99 V CB 31.224 - 100 L N 118.500 - 100 L HN 8.462 - 100 L C 179.600 - 100 L CA 59.124 - 100 L CB 42.124 - 101 E N 119.000 - 101 E HN 8.092 - 101 E C 178.100 - 101 E CA 60.124 - 101 E CB 29.324 - 102 N N 117.000 - 102 N HN 8.242 - 102 N C 176.700 - 102 N CA 57.524 - 102 N CB 41.124 - 103 L N 120.300 - 103 L HN 7.662 - 103 L C 178.300 - 103 L CA 58.424 - 103 L CB 41.024 - 104 L C 178.500 - 104 L CA 57.084 - 104 L CB 41.154 - 105 I N 115.200 - 105 I HN 7.592 - 105 I C 176.600 - 105 I CA 62.724 - 105 I CB 37.724 - 126 K N 120.500 - 126 K HN 8.282 - 126 K C 176.700 - 126 K CA 55.424 - 126 K CB 31.924 - 127 E N 122.500 - 127 E HN 8.002 - 127 E C 177.900 - 127 E CA 57.224 - 127 E CB 29.724 - 128 E N 124.700 - 128 E HN 9.002 - 128 E C 178.700 - 128 E CA 60.224 - 128 E CB 29.224 - 129 E N 119.500 - 129 E HN 9.052 - 129 E C 179.400 - 129 E CA 59.424 - 129 E CB 29.024 - 130 M N 119.800 - 130 M HN 7.662 - 130 M C 177.800 - 130 M CA 58.124 - 130 M CB 31.924 - 131 V N 121.500 - 131 V HN 7.962 - 131 V C 177.700 - 131 V CA 67.024 - 131 V CB 31.324 - 132 E N 120.000 - 132 E HN 8.142 - 132 E C 179.400 - 132 E CA 59.824 - 132 E CB 29.024 - 133 K N 121.000 - 133 K HN 7.702 - 133 K C 178.800 - 133 K CA 59.824 - 133 K CB 32.124 - 134 A N 122.300 - 134 A HN 8.242 - 134 A C 180.100 - 134 A CA 55.124 - 134 A CB 18.324 - 135 F N 118.500 - 135 F HN 8.702 - 135 F C 179.300 - 135 F CA 63.424 - 135 F CB 38.224 - 136 K N 121.500 - 136 K HN 8.162 - 136 K C 180.800 - 136 K CA 59.524 - 136 K CB 31.324 - 137 I N 124.300 - 137 I HN 8.092 - 137 I C 178.200 - 137 I CA 65.324 - 137 I CB 37.024 - 138 L N 119.800 - 138 L HN 8.682 - 138 L C 179.500 - 138 L CA 58.324 - 138 L CB 40.224 - 139 E N 121.200 - 139 E HN 8.492 - 139 E C 180.200 - 139 E CA 59.624 - 139 E CB 29.024 - 140 F N 124.400 - 140 F HN 7.992 - 140 F C 176.400 - 140 F CA 60.724 - 140 F CB 38.324 - 141 L N 116.300 - 141 L HN 7.822 - 141 L C 174.100 - 141 L CA 54.524 - 141 L CB 41.824 - 142 K N 114.700 - 142 K HN 7.812 - 142 K C 176.700 - 142 K CA 57.024 - 142 K CB 28.024 - 143 L N 115.400 - 143 L HN 8.532 - 143 L C 178.800 - 143 L CA 53.524 - 143 L CB 45.224 - 144 S N 117.100 - 144 S HN 7.942 - 144 S C 178.800 - 144 S CA 62.924 - 144 S CB 62.424 - 145 H C 176.100 - 145 H CA 57.784 - 145 H CB 28.984 - 146 L N 121.300 - 146 L HN 7.602 - 146 L C 178.300 - 146 L CA 53.524 - 146 L CB 41.324 - 147 Y N 117.900 - 147 Y HN 7.352 - 147 Y C 173.300 - 147 Y CA 61.324 - 147 Y CB 37.724 - 148 D N 118.900 - 148 D HN 7.592 - 148 D C 176.200 - 148 D CA 51.924 - 148 D CB 39.324 - 149 R N 121.400 - 149 R HN 7.582 - 149 R C 176.800 - 149 R CA 53.424 - 149 R CB 29.224 - 150 K N 122.400 - 150 K HN 8.672 - 150 K C 178.700 - 150 K CA 56.924 - 150 K CB 31.524 - 151 A N 126.800 - 151 A HN 8.902 - 151 A C 179.300 - 151 A CA 54.824 - 151 A CB 17.124 - 152 G N 103.400 - 152 G HN 8.932 - 152 G C 174.200 - 152 G CA 46.124 - 153 E N 119.000 - 153 E HN 7.942 - 153 E C 177.100 - 153 E CA 56.624 - 153 E CB 29.624 - 154 L N 121.400 - 154 L HN 7.422 - 154 L C 177.900 - 154 L CA 54.924 - 154 L CB 41.124 - 155 S N 117.300 - 155 S HN 8.702 - 155 S C 175.600 - 155 S CA 57.424 - 155 S CB 65.024 - 157 G C 175.400 - 157 G CA 47.484 - 158 Q N 120.900 - 158 Q HN 7.572 - 158 Q C 178.600 - 158 Q CA 59.024 - 158 Q CB 28.724 - 159 M N 120.100 - 159 M HN 8.692 - 159 M C 178.800 - 159 M CA 57.824 - 159 M CB 32.724 - 160 K N 118.500 - 160 K HN 7.692 - 160 K C 180.000 - 160 K CA 57.624 - 160 K CB 30.324 - 161 L N 118.400 - 161 L HN 7.462 - 161 L C 178.900 - 161 L CA 57.924 - 161 L CB 40.924 - 162 V N 122.100 - 162 V HN 7.902 - 162 V C 177.200 - 162 V CA 67.124 - 162 V CB 30.524 - 163 E N 120.400 - 163 E HN 8.082 - 163 E C 180.700 - 163 E CA 59.824 - 163 E CB 27.824 - 164 I N 121.700 - 164 I HN 7.822 - 164 I C 177.600 - 164 I CA 65.924 - 164 I CB 37.624 - 165 G N 110.000 - 165 G HN 8.922 - 165 G C 174.600 - 166 R N 121.400 - 166 R HN 8.682 - 166 R C 179.000 - 166 R CA 59.924 - 166 R CB 29.924 - 167 A N 122.000 - 167 A HN 7.252 - 167 A C 180.000 - 167 A CA 54.624 - 167 A CB 17.824 - 168 L N 118.200 - 168 L HN 8.142 - 168 L C 179.300 - 168 L CA 56.624 - 168 L CB 41.024 - 169 M N 120.500 - 169 M HN 7.562 - 169 M C 177.100 - 169 M CA 57.124 - 169 M CB 30.924 - 170 T N 107.600 - 170 T HN 7.392 - 170 T C 174.400 - 170 T CA 61.624 - 170 T CB 69.324 - 171 N N 116.500 - 171 N HN 7.862 - 171 N C 171.700 - 171 N CA 53.924 - 171 N CB 37.124 - 172 P C 176.400 - 172 P CA 63.284 - 172 P CB 32.184 - 173 K N 117.500 - 173 K HN 9.082 - 173 K C 178.000 - 173 K CA 57.424 - 173 K CB 35.524 - 174 M N 123.400 - 174 M HN 8.522 - 174 M C 172.600 - 174 M CA 54.124 - 174 M CB 36.524 - 175 I N 126.600 - 175 I HN 8.282 - 175 I C 174.300 - 175 I CA 59.824 - 176 V N 130.000 - 176 V HN 8.872 - 176 V C 175.500 - 176 V CA 60.024 - 177 M N 124.600 - 177 M HN 8.952 - 177 M C 173.500 - 177 M CA 54.624 - 178 D N 124.200 - 178 D HN 8.412 - 178 D C 175.000 - 178 D CA 52.924 - 178 D CB 41.524 - 179 E N 122.700 - 179 E HN 8.782 - 179 E C 175.000 - 179 E CA 57.024 - 179 E CB 28.224 - 180 P C 177.000 - 180 P CA 64.684 - 180 P CB 31.834 - 181 I N 109.800 - 181 I HN 8.762 - 181 I C 176.900 - 181 I CA 59.624 - 181 I CB 37.824 - 182 A N 128.600 - 182 A HN 7.712 - 182 A C 179.400 - 182 A CA 54.224 - 182 A CB 18.124 - 183 G N 111.400 - 183 G HN 8.822 - 183 G C 174.700 - 183 G CA 45.924 - 184 V N 118.900 - 184 V HN 7.532 - 184 V C 175.400 - 184 V CA 61.024 - 184 V CB 32.724 - 185 A N 129.900 - 185 A HN 8.382 - 185 A C 176.400 - 185 A CA 51.224 - 185 A CB 17.324 - 187 G C 176.500 - 187 G CA 47.184 - 188 L N 123.000 - 188 L HN 7.342 - 188 L C 178.600 - 188 L CA 56.634 - 189 A N 124.300 - 189 A HN 8.302 - 189 A C 179.600 - 189 A CA 55.824 - 189 A CB 18.124 - 190 H N 116.500 - 190 H HN 8.062 - 190 H C 177.600 - 190 H CA 60.324 - 190 H CB 30.024 - 191 D N 121.500 - 191 D HN 7.762 - 191 D C 179.400 - 191 D CA 57.924 - 191 D CB 40.424 - 192 I N 120.500 - 192 I HN 8.382 - 192 I C 178.200 - 192 I CA 66.024 - 192 I CB 37.224 - 193 F N 118.500 - 193 F HN 8.022 - 193 F C 177.600 - 193 F CA 62.724 - 193 F CB 36.024 - 194 N N 121.700 - 194 N HN 8.702 - 194 N C 178.900 - 194 N CA 56.924 - 194 N CB 37.824 - 195 H N 119.200 - 195 H HN 7.612 - 195 H C 178.200 - 195 H CA 59.924 - 195 H CB 28.024 - 196 V N 122.200 - 196 V HN 7.872 - 196 V C 177.600 - 196 V CA 66.924 - 196 V CB 29.624 - 197 L N 120.000 - 197 L HN 8.302 - 197 L C 180.900 - 197 L CA 58.224 - 197 L CB 40.524 - 198 E N 121.800 - 198 E HN 7.842 - 198 E C 179.800 - 198 E CA 59.524 - 198 E CB 29.424 - 199 L N 121.700 - 199 L HN 8.242 - 199 L C 180.000 - 199 L CA 57.624 - 199 L CB 41.224 - 200 K N 126.700 - 200 K HN 9.242 - 200 K C 181.400 - 200 K CA 59.024 - 200 K CB 31.524 - 201 A N 124.200 - 201 A HN 7.862 - 201 A C 179.400 - 201 A CA 54.524 - 201 A CB 17.424 - 202 K N 117.600 - 202 K HN 7.542 - 202 K C 177.000 - 202 K CA 56.124 - 202 K CB 31.824 - 203 G N 108.400 - 203 G HN 8.222 - 203 G C 174.200 - 204 I N 124.300 - 204 I HN 7.732 - 204 I C 173.800 - 204 I CA 62.324 - 204 I CB 37.224 - 205 T N 122.600 - 205 T HN 7.482 - 205 T C 173.000 - 205 T CA 63.424 - 205 T CB 70.824 - 206 F N 124.900 - 206 F HN 8.722 - 206 F C 174.200 - 206 F CA 57.524 - 206 F CB 43.524 - 211 H CA 62.684 - 212 R HN 7.472 - 212 R CB 30.824 - 213 L CA 58.824 - 213 L HN 7.482 - 213 L CB 41.424 - 214 D CA 55.024 - 214 D HN 8.022 - 214 D CB 37.724 - 215 I HN 7.732 - 215 I CB 39.324 - 216 V CA 59.524 - 216 V HN 7.092 - 216 V CB 37.724 - 217 L CA 56.424 - 217 L HN 8.722 - 217 L CB 43.524 - 218 N CA 52.624 - 218 N HN 7.752 - 218 N CB 32.224 - 219 Y CA 53.324 - 219 Y HN 9.512 - 220 I CA 57.524 - 220 I HN 9.152 - 222 H CA 59.524 - 222 H HN 9.302 - 224 Y CA 57.674 - 225 V CA 60.524 - 225 V HN 8.612 - 226 M CA 54.924 - 226 M HN 9.482 - 226 M CB 36.524 - 227 F CA 57.624 - 227 F HN 8.892 - 227 F CB 42.524 - 228 N CA 53.724 - 228 N HN 8.732 - 228 N CB 36.924 - 229 G CA 47.124 - 229 G HN 8.172 - 230 Q CA 53.424 - 230 Q HN 7.722 - 230 Q CB 32.724 - 231 I CA 60.024 - 231 I HN 8.942 - 231 I CB 36.224 - 232 I CA 60.624 - 232 I HN 9.182 - 232 I CB 39.724 - 233 A CA 52.524 - 233 A HN 7.872 - 233 A CB 22.224 - 234 E CA 54.624 - 234 E HN 8.372 - 234 E CB 32.824 - 235 G CA 45.124 - 235 G HN 9.062 - 236 R CA 55.924 - 236 R HN 9.762 - 236 R CB 31.824 - 238 E CA 60.624 - 238 E HN 8.272 - 238 E CB 29.924 - 239 E CA 59.724 - 239 E HN 8.352 - 239 E CB 28.924 - 240 E CA 59.424 - 240 E HN 8.502 - 240 E CB 29.724 - 241 I CA 67.224 - 241 I HN 8.412 - 241 I CB 36.824 - 242 K CA 60.124 - 242 K HN 8.092 - 242 K CB 31.224 - 243 N CA 55.924 - 243 N HN 7.712 - 243 N CB 38.024 - 244 V CA 66.324 - 244 V HN 8.412 - 244 V CB 30.824 - 245 L CA 56.524 - 245 L HN 7.692 - 245 L CB 40.724 - 246 S CA 57.624 - 246 S HN 7.362 - 246 S CB 64.124 - 247 D CA 52.524 - 247 D HN 7.622 - 247 D CB 42.424 - 248 P CA 65.484 - 248 P CB 32.084 - 249 K CA 58.424 - 249 K HN 8.732 - 249 K CB 31.424 - 250 V CA 65.424 - 250 V HN 7.532 - 250 V CB 31.424 - 251 V CA 66.324 - 251 V HN 8.082 - 251 V CB 31.424 - 252 E CA 58.924 - 252 E HN 7.772 - 252 E CB 29.324 - 253 I CA 63.424 - 253 I HN 7.312 - 253 I CB 36.624 - -S2 -7 0.903063919611 I -8 0.896296014359 L -9 0.879263305685 R -10 0.858633680563 T -11 0.836658762741 E -12 0.825982444365 N -13 0.836259117922 I -14 0.855854959768 V -15 0.867077220639 K -16 0.849096843387 Y -17 0.826096021886 F -19 0.80508051311 E -20 0.792839217434 F -21 0.80954128049 K -22 0.818894434165 A -23 0.858495228451 L -24 0.861186774328 D -25 0.868610939164 G -26 0.866414037964 V -27 0.868841190781 S -28 0.863273246309 I -29 0.821190379148 S -30 0.794438205533 V -31 0.759751787265 N -32 0.784186495945 K -33 0.811979949308 G -34 0.859879681123 D -35 0.878692573717 V -36 0.886568683283 T -37 0.89378529853 L -38 0.883645163402 I -39 0.876912914283 I -40 0.857912238885 G -44 0.821056121753 S -45 0.839217742205 G -46 0.881318773621 K -47 0.906404437895 S -48 0.919394555452 T -49 0.911803270179 L -50 0.905009240275 I -51 0.893974299887 N -52 0.883112213412 V -53 0.869334764844 I -54 0.841697927632 T -55 0.843477203399 G -56 0.850565577698 F -57 0.874051278411 L -58 0.87384712347 K -59 0.87625014648 A -60 0.880404959233 D -61 0.881060352314 E -62 0.875834086328 G -63 0.876759721839 R -64 0.873918347032 V -65 0.875541851821 Y -66 0.873210449217 F -71 0.840751722018 I -72 0.84594786053 T -73 0.827417548028 N -74 0.821039324079 K -75 0.836540721673 E -76 0.870424069396 P -77 0.894336986579 A -78 0.904819829368 E -79 0.911191445271 L -80 0.902931911313 Y -81 0.86811847322 H -82 0.796324134277 Y -83 0.786854429264 G -84 0.806566214078 I -85 0.857501235997 V -86 0.843172126423 R -87 0.788156316842 T -88 0.781577340061 F -89 0.793895652806 Q -90 0.852838476079 T -93 0.899331891812 P -94 0.877516265483 L -95 0.840504756689 K -96 0.816669958711 E -97 0.828156044277 M -98 0.864015292371 T -99 0.899584808259 V -100 0.911253841143 L -101 0.911281213236 E -102 0.90002908219 N -103 0.873087247802 L -104 0.836190891953 L -105 0.800995924529 I -126 0.728760163342 K -127 0.809024496638 E -128 0.886104280132 E -129 0.90675341274 E -130 0.909082773536 M -131 0.91054136965 V -132 0.913868708139 E -133 0.9188879218 K -134 0.921863295572 A -135 0.927253002246 F -136 0.925825318532 K -137 0.924229341328 I -138 0.916805749797 L -139 0.909857320819 E -140 0.886949274568 F -141 0.872825995483 L -142 0.873722615796 K -143 0.89178926884 L -144 0.904704204961 S -145 0.899391479952 H -146 0.888223976749 L -147 0.881025210193 Y -148 0.863333314583 D -149 0.853076296974 R -150 0.823824570518 K -151 0.794545078589 A -152 0.740531893527 G -153 0.706761166794 E -154 0.70461422621 L -155 0.736172135585 S -157 0.832923379937 G -158 0.871414509065 Q -159 0.885521653284 M -160 0.898583194032 K -161 0.907819780212 L -162 0.91649408038 V -163 0.918863338671 E -164 0.911462804791 I -165 0.905936800962 G -166 0.897452394711 R -167 0.881541497584 A -168 0.833472922767 L -169 0.810743317679 M -170 0.789667408447 T -171 0.81063060853 N -172 0.82151700166 P -173 0.854122574676 K -174 0.877661164359 M -175 0.891756483072 I -176 0.883595013539 V -177 0.866929415547 M -178 0.833522967972 D -179 0.825946259335 E -180 0.812897572988 P -181 0.821290731414 I -182 0.795200481903 A -183 0.755900981871 G -184 0.73486283747 V -185 0.751628192953 A -187 0.842078033912 G -188 0.869359934182 L -189 0.898573476651 A -190 0.923957014935 H -191 0.938326953092 D -192 0.93738427243 I -193 0.936837701564 F -194 0.933720374842 N -195 0.933377342481 H -196 0.92844328862 V -197 0.922638831589 L -198 0.919836260603 E -199 0.913836715213 L -200 0.903661130649 K -201 0.845474520656 A -202 0.7990779014 K -203 0.780299064173 G -204 0.81107458641 I -205 0.840943650774 T -206 0.847278418725 F -211 0.963366008399 H -212 0.949279238826 R -213 0.925203566433 L -214 0.912062976848 D -215 0.905245253732 I -216 0.912938369805 V -217 0.920991040074 L -218 0.939187447448 N -219 0.956886389295 Y -220 0.966160674776 I -222 0.945362809024 H -224 0.908162884452 Y -225 0.895579657535 V -226 0.868642077364 M -227 0.838654613198 F -228 0.835307380857 N -229 0.860181096451 G -230 0.892850573583 Q -231 0.881826033217 I -232 0.853774076507 I -233 0.825666379412 A -234 0.81863058638 E -235 0.825001102428 G -236 0.852958172286 R -238 0.909961139619 E -239 0.921843968946 E -240 0.927504199605 E -241 0.935698138217 I -242 0.932250516524 K -243 0.920522732963 N -244 0.895998814991 V -245 0.876454744856 L -246 0.86334059749 S -247 0.868607989417 D -248 0.874187425722 P -249 0.888910929499 K -250 0.897219174838 V -251 0.90724410278 V -252 0.906894238139 E -253 0.906142259608 I - -pH -7.00 diff --git a/train_model/shifts/5465.tab b/train_model/shifts/5465.tab deleted file mode 100644 index 0277cfb..0000000 --- a/train_model/shifts/5465.tab +++ /dev/null @@ -1,625 +0,0 @@ - -DATA SEQUENCE SDVYcEVcEF LVKEVTKLID NNKTEKEILD AFDKMcSKLP KSLSEEcQEV -DATA SEQUENCE VDTYGSSILS ILLEEVSPEL VcSMLHLcSG LVPR - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 S CA 58.290 - 1 S CB 64.070 - 1 S HA 4.442 - 1 S C 174.859 - 2 D CA 54.400 - 2 D CB 41.270 - 2 D HA 4.795 - 2 D HN 8.633 - 2 D N 123.387 - 2 D C 176.908 - 3 V CA 65.070 - 3 V CB 32.050 - 3 V HA 3.960 - 3 V HN 8.180 - 3 V N 120.732 - 3 V C 176.703 - 4 Y CA 61.380 - 4 Y CB 37.050 - 4 Y HA 4.135 - 4 Y HN 8.006 - 4 Y N 119.105 - 4 Y C 177.587 - 5 c CA 58.320 - 5 c CB 37.880 - 5 c HA 4.278 - 5 c HN 7.852 - 5 c N 118.354 - 5 c C 175.880 - 6 E CA 59.870 - 6 E CB 29.380 - 6 E CG 36.225 - 6 E HA 4.026 - 6 E HN 8.152 - 6 E N 119.590 - 6 E C 180.792 - 7 V CA 66.410 - 7 V CB 31.540 - 7 V HA 3.818 - 7 V HN 8.575 - 7 V N 116.960 - 7 V C 176.835 - 8 c CA 62.500 - 8 c CB 42.350 - 8 c HA 3.910 - 8 c HN 8.362 - 8 c N 121.193 - 8 c C 175.304 - 9 E CA 59.720 - 9 E CB 29.390 - 9 E CG 36.448 - 9 E HA 4.068 - 9 E HN 8.798 - 9 E N 119.664 - 9 E C 179.942 - 10 F CA 60.980 - 10 F CB 38.790 - 10 F HA 4.363 - 10 F HN 7.817 - 10 F N 121.084 - 10 F C 176.668 - 11 L CA 57.820 - 11 L CB 42.610 - 11 L CG 27.170 - 11 L HA 3.729 - 11 L HN 8.498 - 11 L N 121.014 - 11 L C 179.116 - 12 V CA 67.550 - 12 V CB 31.940 - 12 V HA 3.353 - 12 V HN 8.797 - 12 V N 118.904 - 12 V C 178.879 - 13 K CA 59.790 - 13 K CB 32.050 - 13 K CG 25.486 - 13 K HA 3.980 - 13 K HN 7.652 - 13 K N 120.574 - 13 K C 179.532 - 14 E CA 58.860 - 14 E CB 29.930 - 14 E CG 36.375 - 14 E HA 3.770 - 14 E HN 8.018 - 14 E N 119.194 - 14 E C 179.847 - 15 V CA 67.300 - 15 V CB 31.020 - 15 V HA 3.416 - 15 V HN 8.884 - 15 V N 120.594 - 15 V C 178.080 - 16 T CA 67.360 - 16 T CB 68.610 - 16 T HA 4.256 - 16 T HN 8.485 - 16 T N 115.224 - 16 T C 176.002 - 17 K CA 59.550 - 17 K CB 32.240 - 17 K CG 25.063 - 17 K HA 4.059 - 17 K HN 7.301 - 17 K N 119.954 - 17 K C 179.012 - 18 L CA 57.950 - 18 L CB 41.260 - 18 L CG 26.830 - 18 L HA 4.001 - 18 L HN 7.261 - 18 L N 118.704 - 18 L C 179.437 - 19 I CA 65.960 - 19 I CB 38.120 - 19 I HA 3.634 - 19 I HN 8.374 - 19 I N 122.744 - 19 I C 181.097 - 20 D CA 56.750 - 20 D CB 40.340 - 20 D HA 4.441 - 20 D HN 8.594 - 20 D N 122.274 - 20 D C 176.803 - 21 N CA 52.920 - 21 N CB 39.230 - 21 N HA 4.837 - 21 N HN 7.402 - 21 N N 116.534 - 21 N C 173.873 - 22 N CA 54.580 - 22 N CB 36.910 - 22 N HA 4.465 - 22 N HN 8.221 - 22 N N 113.504 - 22 N C 175.016 - 23 K CA 54.700 - 23 K CB 31.580 - 23 K CG 24.996 - 23 K HA 4.510 - 23 K HN 7.620 - 23 K N 117.234 - 23 K C 176.635 - 24 T CA 60.610 - 24 T CB 71.510 - 24 T HA 4.320 - 24 T HN 8.935 - 24 T N 112.404 - 24 T C 174.959 - 25 E CA 60.670 - 25 E CB 29.850 - 25 E CG 36.432 - 25 E HA 3.747 - 25 E HN 8.819 - 25 E N 120.244 - 25 E C 177.426 - 26 K CA 59.250 - 26 K CB 32.450 - 26 K CG 24.898 - 26 K HA 3.910 - 26 K HN 8.125 - 26 K N 116.754 - 26 K C 178.477 - 27 E CA 59.020 - 27 E CB 30.410 - 27 E CG 38.031 - 27 E HA 3.994 - 27 E HN 7.483 - 27 E N 117.854 - 27 E C 180.032 - 28 I CA 66.010 - 28 I CB 37.010 - 28 I HA 3.359 - 28 I HN 8.340 - 28 I N 122.444 - 28 I C 176.755 - 29 L CA 58.070 - 29 L CB 41.200 - 29 L CG 26.980 - 29 L HA 3.833 - 29 L HN 8.322 - 29 L N 119.644 - 29 L C 181.136 - 30 D CA 56.630 - 30 D CB 40.660 - 30 D HA 4.440 - 30 D HN 7.983 - 30 D N 118.434 - 30 D C 177.803 - 31 A CA 53.580 - 31 A CB 18.680 - 31 A HA 4.262 - 31 A HN 7.718 - 31 A N 122.294 - 31 A C 180.432 - 32 F CA 60.110 - 32 F CB 38.400 - 32 F HA 4.609 - 32 F HN 7.923 - 32 F N 120.084 - 32 F C 178.075 - 33 D CA 57.100 - 33 D CB 40.660 - 33 D HA 4.546 - 33 D HN 8.000 - 33 D N 117.284 - 33 D C 177.404 - 34 K CA 55.850 - 34 K CB 33.420 - 34 K CG 24.922 - 34 K HA 4.677 - 34 K HN 7.568 - 34 K N 116.064 - 34 K C 178.746 - 35 M CA 60.190 - 35 M CB 33.580 - 35 M CG 33.048 - 35 M HA 4.128 - 35 M HN 7.723 - 35 M N 121.804 - 35 M C 177.888 - 36 c CA 56.840 - 36 c CB 38.000 - 36 c HA 4.539 - 36 c HN 8.797 - 36 c N 114.094 - 36 c C 176.942 - 37 S CA 60.630 - 37 S CB 63.180 - 37 S HA 4.353 - 37 S HN 8.016 - 37 S N 115.754 - 37 S C 174.636 - 38 K CA 56.980 - 38 K CB 32.920 - 38 K CG 25.697 - 38 K HA 4.282 - 38 K HN 7.574 - 38 K N 119.414 - 38 K C 176.835 - 39 L CA 52.540 - 39 L CB 41.860 - 39 L CG 27.164 - 39 L HA 4.361 - 39 L HN 7.196 - 39 L N 120.464 - 40 P CA 62.740 - 40 P CB 32.260 - 40 P CG 27.689 - 40 P HA 4.399 - 40 P C 177.715 - 41 K CA 58.770 - 41 K CB 32.000 - 41 K CG 24.660 - 41 K HA 4.127 - 41 K HN 8.685 - 41 K N 123.674 - 41 K C 178.502 - 42 S CA 60.280 - 42 S CB 62.310 - 42 S HA 4.236 - 42 S HN 8.091 - 42 S N 112.764 - 42 S C 175.011 - 43 L CA 54.740 - 43 L CB 44.260 - 43 L CG 27.130 - 43 L HA 4.789 - 43 L HN 7.627 - 43 L N 121.224 - 43 L C 177.263 - 44 S CA 63.059 - 44 S CB 63.259 - 44 S HA 3.925 - 44 S HN 7.766 - 44 S N 115.724 - 44 S C 177.098 - 45 E CA 59.850 - 45 E CB 28.950 - 45 E CG 36.690 - 45 E HA 4.090 - 45 E HN 8.779 - 45 E N 123.444 - 45 E C 179.447 - 46 E CA 60.700 - 46 E CB 28.550 - 46 E CG 37.141 - 46 E HA 4.173 - 46 E HN 9.228 - 46 E N 122.064 - 46 E C 178.247 - 47 c CA 60.710 - 47 c CB 37.790 - 47 c HA 4.203 - 47 c HN 8.520 - 47 c N 117.164 - 47 c C 175.296 - 48 Q CA 58.290 - 48 Q CB 28.320 - 48 Q CG 33.667 - 48 Q HA 3.807 - 48 Q HN 8.128 - 48 Q N 120.984 - 48 Q C 177.622 - 49 E CA 59.380 - 49 E CB 29.700 - 49 E CG 35.903 - 49 E HA 4.203 - 49 E HN 7.918 - 49 E N 118.804 - 49 E C 179.758 - 50 V CA 67.010 - 50 V CB 31.200 - 50 V HA 3.820 - 50 V HN 8.144 - 50 V N 120.494 - 50 V C 178.517 - 51 V CA 68.020 - 51 V CB 31.620 - 51 V HA 3.005 - 51 V HN 8.881 - 51 V N 122.584 - 51 V C 178.868 - 52 D CA 57.520 - 52 D CB 40.480 - 52 D HA 4.338 - 52 D HN 8.722 - 52 D N 120.474 - 52 D C 178.257 - 53 T CA 65.360 - 53 T CB 69.700 - 53 T HA 3.996 - 53 T HN 7.990 - 53 T N 113.394 - 53 T C 175.741 - 54 Y CA 58.960 - 54 Y CB 39.810 - 54 Y HA 4.753 - 54 Y HN 8.923 - 54 Y N 117.244 - 54 Y C 176.433 - 55 G CA 48.970 - 55 G HA2 3.514 - 55 G HA3 3.217 - 55 G HN 8.320 - 55 G N 112.694 - 55 G C 174.633 - 56 S CA 62.120 - 56 S CB 62.120 - 56 S HA 4.180 - 56 S HN 8.751 - 56 S N 114.944 - 56 S C 177.049 - 57 S CA 62.252 - 57 S CB 63.120 - 57 S HA 4.475 - 57 S HN 7.775 - 57 S N 120.684 - 57 S C 175.137 - 58 I CA 66.390 - 58 I CB 38.660 - 58 I HA 3.381 - 58 I HN 8.583 - 58 I N 122.784 - 58 I C 176.728 - 59 L CA 58.440 - 59 L CB 42.350 - 59 L CG 26.710 - 59 L HA 4.089 - 59 L HN 7.877 - 59 L N 116.904 - 59 L C 177.113 - 60 S CA 62.890 - 60 S CB 62.890 - 60 S HA 4.021 - 60 S HN 8.208 - 60 S N 112.874 - 60 S C 177.123 - 61 I CA 65.480 - 61 I CB 38.220 - 61 I HA 3.778 - 61 I HN 8.253 - 61 I N 121.464 - 61 I C 178.780 - 62 L CA 58.000 - 62 L CB 41.780 - 62 L CG 27.310 - 62 L HA 4.116 - 62 L HN 7.894 - 62 L N 119.454 - 62 L C 176.668 - 63 L CA 57.140 - 63 L CB 41.170 - 63 L CG 26.870 - 63 L HA 4.249 - 63 L HN 8.532 - 63 L N 121.254 - 63 L C 178.590 - 64 E CA 56.468 - 64 E CB 28.949 - 64 E CG 36.127 - 64 E HA 4.351 - 64 E HN 7.539 - 64 E N 119.664 - 64 E C 175.756 - 65 E CA 57.670 - 65 E CB 26.090 - 65 E CG 36.500 - 65 E HA 3.903 - 65 E HN 7.973 - 65 E N 112.004 - 65 E C 175.697 - 66 V CA 62.730 - 66 V CB 32.440 - 66 V HA 3.756 - 66 V HN 6.834 - 66 V N 121.014 - 66 V C 175.588 - 67 S CA 56.890 - 67 S CB 63.520 - 67 S HA 4.493 - 67 S HN 8.348 - 67 S N 122.744 - 68 P CA 65.260 - 68 P CB 32.280 - 68 P CG 27.710 - 68 P HA 4.031 - 68 P C 177.812 - 69 E CA 58.070 - 69 E CB 28.610 - 69 E CG 35.910 - 69 E HA 4.256 - 69 E HN 8.791 - 69 E N 114.734 - 69 E C 177.150 - 70 L CA 55.020 - 70 L CB 43.140 - 70 L CG 27.340 - 70 L HA 4.383 - 70 L HN 8.000 - 70 L N 118.764 - 70 L C 178.110 - 71 V CA 67.810 - 71 V CB 31.910 - 71 V HA 3.326 - 71 V HN 7.068 - 71 V N 118.904 - 71 V C 177.158 - 72 c CA 60.080 - 72 c CB 42.210 - 72 c HA 4.024 - 72 c HN 9.267 - 72 c N 115.944 - 72 c C 177.696 - 73 S CA 60.940 - 73 S CB 62.360 - 73 S HA 4.576 - 73 S HN 8.399 - 73 S N 118.334 - 73 S C 178.593 - 74 M CA 59.500 - 74 M CB 32.830 - 74 M CG 32.069 - 74 M HA 3.940 - 74 M HN 8.272 - 74 M N 126.214 - 74 M C 177.987 - 75 L CA 54.400 - 75 L CB 42.480 - 75 L CG 26.380 - 75 L HA 4.184 - 75 L HN 7.291 - 75 L N 115.074 - 75 L C 175.601 - 76 H CA 56.700 - 76 H CB 25.720 - 76 H HA 4.286 - 76 H HN 7.641 - 76 H N 111.314 - 76 H C 173.800 - 77 L CA 55.850 - 77 L CB 42.570 - 77 L CG 27.320 - 77 L HA 4.332 - 77 L HN 7.877 - 77 L N 117.564 - 77 L C 176.952 - 78 c CA 53.790 - 78 c CB 45.960 - 78 c HA 4.883 - 78 c HN 6.861 - 78 c N 113.224 - 78 c C 174.276 - 79 S CA 58.670 - 79 S CB 63.910 - 79 S HA 4.392 - 79 S HN 8.902 - 79 S N 117.644 - 79 S C 174.597 - 80 G CA 45.810 - 80 G HA2 3.944 - 80 G HA3 3.944 - 80 G HN 8.305 - 80 G N 110.664 - 80 G C 173.569 - 81 L CA 55.190 - 81 L CB 42.420 - 81 L CG 27.010 - 81 L HA 4.337 - 81 L HN 8.193 - 81 L N 121.854 - 81 L C 177.172 - 82 V CA 59.740 - 82 V CB 32.730 - 82 V HA 4.406 - 82 V HN 8.098 - 82 V N 123.174 - 83 P CA 63.400 - 83 P CB 32.000 - 83 P CG 27.447 - 83 P HA 4.379 - 83 P C 175.919 - 84 R CA 57.349 - 84 R CB 31.825 - 84 R CG 27.240 - 84 R HA 4.153 - 84 R HN 7.973 - 84 R N 127.064 - -S2 -1 0.66970774173 S -2 0.71621060226 D -3 0.777516111842 V -4 0.852975760935 Y -5 0.87224739334 C -6 0.897939747729 E -7 0.902642007862 V -8 0.908211502142 C -9 0.899298375937 E -10 0.895065404184 F -11 0.898414510303 L -12 0.910560376984 V -13 0.918139502662 K -14 0.917518020192 E -15 0.91050232424 V -16 0.900746566035 T -17 0.90059751886 K -18 0.90267767616 L -19 0.902212422531 I -20 0.870685181709 D -21 0.828412984536 N -22 0.785693364131 N -23 0.789784783603 K -24 0.81452561806 T -25 0.866685631416 E -26 0.890735178957 K -27 0.909453067952 E -28 0.910759763092 I -29 0.906227291822 L -30 0.884145158133 D -31 0.864184744773 A -32 0.855573427657 F -33 0.868491281439 D -34 0.87894354807 K -35 0.876574304319 M -36 0.840067745327 C -37 0.77462422379 S -38 0.711347473275 K -39 0.696192153478 L -40 0.715256600199 P -41 0.760242498189 K -42 0.797625890376 S -43 0.840983535089 L -44 0.880728378439 S -45 0.895725027457 E -46 0.894848881213 E -47 0.886932292834 C -48 0.887318317792 Q -49 0.900278791614 E -50 0.914631960636 V -51 0.923605481387 V -52 0.902826400768 D -53 0.873311285724 T -54 0.854358526903 Y -55 0.858624312776 G -56 0.872447228156 S -57 0.876650597433 S -58 0.883217384414 I -59 0.886960299901 L -60 0.892177177634 S -61 0.873468457002 I -62 0.819934211357 L -63 0.781066781385 L -64 0.757461171322 E -65 0.764624141053 E -66 0.747086004687 V -67 0.743240280379 S -68 0.744441182767 P -69 0.788856942183 E -70 0.835302338631 L -71 0.88721327504 V -72 0.906591665985 C -73 0.897022153723 S -74 0.881306479325 M -75 0.845965527992 L -76 0.849239384713 H -77 0.835975063276 L -78 0.835978269732 C -79 0.501548448877 S -80 0.263655709893 G -81 0.110710155157 L -82 0.0672576773603 V -83 0.0617421670182 P -84 0.0617421670182 R - -pH -6.80 diff --git a/train_model/shifts/5468.tab b/train_model/shifts/5468.tab deleted file mode 100644 index 09a41bd..0000000 --- a/train_model/shifts/5468.tab +++ /dev/null @@ -1,1707 +0,0 @@ -REMARK 2 S HN 8.130 52.143 26.342 -REMARK 2 S CA 62.430 52.143 26.342 -REMARK 2 S N 122.433 52.143 26.342 -REMARK 112 V HN 7.751 43.690 26.342 -REMARK 112 V HA 3.978 43.690 26.342 -REMARK 112 V C 175.439 43.690 26.342 -REMARK 112 V CA 62.919 43.690 26.342 -REMARK 112 V CB 31.037 43.690 26.342 -REMARK 112 V N 120.512 43.690 26.342 -REMARK 113 T HN 8.523 47.773 26.342 -REMARK 113 T HA 4.950 47.773 26.342 -REMARK 113 T C 173.786 47.773 26.342 -REMARK 113 T CA 59.191 47.773 26.342 -REMARK 113 T CB 69.433 47.773 26.342 -REMARK 113 T N 120.561 47.773 26.342 -REMARK 114 P HA 4.410 50.907 26.342 -REMARK 114 P C 177.300 50.907 26.342 -REMARK 114 P CA 59.391 50.907 26.342 -REMARK 114 P CB 31.816 50.907 26.342 -REMARK 115 S HN 7.844 51.323 26.342 -REMARK 115 S HA 4.340 51.323 26.342 -REMARK 115 S C 173.453 51.323 26.342 -REMARK 115 S CA 59.258 51.323 26.342 -REMARK 115 S CB 63.712 51.323 26.342 -REMARK 115 S N 111.564 51.323 26.342 -REMARK 116 A HN 7.610 45.407 26.342 -REMARK 116 A HA 4.540 45.407 26.342 -REMARK 116 A C 176.174 45.407 26.342 -REMARK 116 A CA 51.876 45.407 26.342 -REMARK 116 A CB 20.592 45.407 26.342 -REMARK 116 A N 124.437 45.407 26.342 -REMARK 233 D HN 8.842 51.273 26.342 -REMARK 233 D HA 4.280 51.273 26.342 -REMARK 233 D C 176.877 51.273 26.342 -REMARK 233 D CA 57.810 51.273 26.342 -REMARK 233 D CB 40.824 51.273 26.342 -REMARK 233 D N 122.811 51.273 26.342 -REMARK 234 T HN 7.759 57.120 26.342 -REMARK 234 T HA 4.240 57.120 26.342 -REMARK 234 T C 172.597 57.120 26.342 -REMARK 234 T CA 60.957 57.120 26.342 -REMARK 234 T CB 70.750 57.120 26.342 -REMARK 234 T N 111.995 57.120 26.342 -REMARK 235 A HN 8.509 58.200 26.342 -REMARK 235 A HA 4.550 58.200 26.342 -REMARK 235 A C 176.472 58.200 26.342 -REMARK 235 A CA 51.277 58.200 26.342 -REMARK 235 A CB 19.668 58.200 26.342 -REMARK 235 A N 126.860 58.200 26.342 -REMARK 237 K HA 4.250 55.717 26.342 -REMARK 237 K C 173.000 55.717 26.342 -REMARK 237 K CA 55.792 55.717 26.342 -REMARK 237 K CB 31.632 55.717 26.342 -REMARK 238 A HN 8.583 46.047 26.342 -REMARK 238 A C 176.092 46.047 26.342 -REMARK 238 A CA 49.859 46.047 26.342 -REMARK 238 A CB 19.289 46.047 26.342 -REMARK 238 A N 126.860 46.047 26.342 -REMARK 261 E HN 7.355 47.033 26.342 -REMARK 261 E HA 3.940 47.033 26.342 -REMARK 261 E C 176.912 47.033 26.342 -REMARK 261 E CA 59.023 47.033 26.342 -REMARK 261 E CB 29.948 47.033 26.342 -REMARK 261 E N 119.280 47.033 26.342 -REMARK 262 N HN 8.688 57.257 26.342 -REMARK 262 N HA 4.710 57.257 26.342 -REMARK 262 N C 175.513 57.257 26.342 -REMARK 262 N CA 53.698 57.257 26.342 -REMARK 262 N CB 38.443 57.257 26.342 -REMARK 262 N N 116.187 57.257 26.342 -REMARK 263 L HN 7.585 63.897 26.342 -REMARK 263 L HA 4.150 63.897 26.342 -REMARK 263 L C 177.139 63.897 26.342 -REMARK 263 L CA 55.800 63.897 26.342 -REMARK 263 L CB 41.744 63.897 26.342 -REMARK 263 L N 121.461 63.897 26.342 -REMARK 264 A HN 8.334 67.813 26.342 -REMARK 264 A HA 4.120 67.813 26.342 -REMARK 264 A C 177.047 67.813 26.342 -REMARK 264 A CA 52.613 67.813 26.342 -REMARK 264 A CB 18.648 67.813 26.342 -REMARK 264 A N 124.437 67.813 26.342 - -DATA SEQUENCE MSFKPTISVH ATPQELSAAG CRKIVEIIEA SGSQQWPLSI ALAGGSTPKM -DATA SEQUENCE TYARLHDEHL NLLREKRALR FFMGDERMVP ADSTDSNYNM AREVLLHDIP -DATA SEQUENCE DDLVFPFDTS AVTPSAEATS ADAMRVAEAY GKQLASLLPL KSVGEAGPKV -DATA SEQUENCE PVFDVVLLGL GSDGHTASIF PGSQAEKETD GKVVVSVGFP SETMKPKVWR -DATA SEQUENCE VTLSPATIMQ ARNVIVLATG AEKKWVVDGI LADTAHKAPV ARFLRGCEGN -DATA SEQUENCE VSFLLDKEIA ENLAKF -DATA SEQUENCE VSFLLDKEIA ENLAKF - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M C 175.000 - 1 M CA 58.060 - 5 P HA 4.570 - 5 P C 176.180 - 5 P CA 62.424 - 5 P CB 32.412 - 6 T HN 8.373 - 6 T HA 4.440 - 6 T C 174.076 - 6 T CA 62.861 - 6 T CB 69.513 - 6 T N 116.376 - 7 I HN 8.842 - 7 I HA 4.950 - 7 I C 175.078 - 7 I CA 60.747 - 7 I CB 40.581 - 7 I N 129.422 - 8 S HN 9.014 - 8 S HA 4.520 - 8 S C 171.410 - 8 S CA 57.135 - 8 S CB 65.280 - 8 S N 124.248 - 9 V HN 7.979 - 9 V HA 4.450 - 9 V C 174.945 - 9 V CA 61.377 - 9 V CB 33.729 - 9 V N 123.574 - 10 H HN 8.758 - 10 H HA 4.680 - 10 H C 175.361 - 10 H CA 55.061 - 10 H CB 32.882 - 10 H N 126.723 - 11 A HN 8.903 - 11 A HA 4.130 - 11 A C 178.027 - 11 A CA 55.584 - 11 A CB 20.005 - 11 A N 123.349 - 12 T HN 7.207 - 12 T HA 5.190 - 12 T C 173.716 - 12 T CA 58.000 - 12 T CB 71.239 - 12 T N 104.383 - 13 P HA 4.400 - 13 P C 177.590 - 13 P CA 65.095 - 13 P CB 32.350 - 14 Q HN 8.549 - 14 Q HA 3.980 - 14 Q C 179.112 - 14 Q CA 60.086 - 14 Q CB 27.405 - 14 Q N 118.625 - 15 E HN 7.945 - 15 E HA 4.320 - 15 E C 178.973 - 15 E CA 59.169 - 15 E CB 30.767 - 15 E N 121.914 - 16 L HN 8.182 - 16 L HA 3.290 - 16 L C 178.538 - 16 L CA 59.055 - 16 L CB 43.395 - 16 L N 124.024 - 17 S HN 8.408 - 17 S HA 4.100 - 17 S C 177.366 - 17 S CA 61.087 - 17 S CB 63.181 - 17 S N 115.476 - 18 A HN 7.601 - 18 A HA 4.170 - 18 A C 178.973 - 18 A CA 55.613 - 18 A CB 17.570 - 18 A N 127.328 - 19 A HN 7.869 - 19 A HA 3.970 - 19 A C 180.996 - 19 A CA 54.883 - 19 A CB 18.399 - 19 A N 122.674 - 20 G HN 8.700 - 20 G HA2 3.300 - 20 G HA3 3.300 - 20 G C 173.603 - 20 G CA 46.580 - 20 G N 109.023 - 21 C HN 7.807 - 21 C C 174.794 - 21 C CA 59.854 - 21 C CB 39.151 - 21 C N 121.398 - 22 R HN 8.551 - 22 R HA 3.781 - 22 R C 178.216 - 22 R CA 59.742 - 22 R CB 30.034 - 22 R N 120.200 - 23 K HN 8.065 - 23 K HA 4.080 - 23 K C 178.046 - 23 K CA 57.864 - 23 K CB 31.278 - 23 K N 119.593 - 24 I HN 7.397 - 24 I HA 3.350 - 24 I C 177.250 - 24 I CA 66.384 - 24 I CB 38.428 - 24 I N 118.504 - 25 V HN 7.935 - 25 V C 177.328 - 25 V CA 67.170 - 25 V CB 33.154 - 25 V N 119.803 - 26 E HN 8.584 - 26 E HA 3.980 - 26 E C 180.040 - 26 E CA 59.572 - 26 E CB 29.478 - 26 E N 121.216 - 27 I HN 7.665 - 27 I HA 3.680 - 27 I C 179.183 - 27 I CA 65.599 - 27 I CB 38.699 - 27 I N 121.856 - 28 I HN 8.021 - 28 I HA 3.500 - 28 I C 179.349 - 28 I CA 66.392 - 28 I CB 38.807 - 28 I N 122.945 - 29 E HN 8.814 - 29 E C 178.969 - 29 E CA 59.490 - 29 E CB 29.842 - 29 E N 119.020 - 30 A HN 8.302 - 30 A HA 4.220 - 30 A C 179.805 - 30 A CA 54.103 - 30 A CB 18.453 - 30 A N 121.774 - 31 S HN 7.835 - 31 S HA 4.310 - 31 S C 175.020 - 31 S CA 61.339 - 31 S CB 64.668 - 31 S N 114.576 - 32 G HN 7.523 - 32 G HA2 3.680 - 32 G HA3 4.100 - 32 G C 173.248 - 32 G CA 44.011 - 32 G N 107.818 - 33 S HN 7.807 - 33 S C 176.700 - 33 S CA 59.800 - 33 S CB 61.885 - 33 S N 115.476 - 34 Q HN 8.374 - 34 Q HA 4.090 - 34 Q C 176.829 - 34 Q CA 57.766 - 34 Q CB 27.784 - 34 Q N 121.774 - 35 Q HN 7.716 - 35 Q HA 4.370 - 35 Q C 175.046 - 35 Q CA 55.422 - 35 Q CB 29.948 - 35 Q N 116.957 - 36 W HN 7.110 - 36 W C 175.523 - 36 W CA 54.022 - 36 W CB 28.227 - 36 W N 121.082 - 37 P HA 4.600 - 37 P C 177.828 - 37 P CA 61.865 - 37 P CB 33.530 - 38 L HN 9.082 - 38 L C 175.956 - 38 L CA 54.010 - 38 L CB 42.105 - 38 L N 126.273 - 39 S HN 10.291 - 39 S HA 5.300 - 39 S C 173.981 - 39 S CA 57.304 - 39 S CB 65.828 - 39 S N 118.047 - 40 I HN 8.964 - 40 I C 171.823 - 40 I CA 56.935 - 40 I CB 42.641 - 40 I N 122.687 - 41 A HN 8.338 - 41 A HA 4.700 - 41 A C 176.302 - 41 A CA 49.278 - 41 A CB 18.763 - 41 A N 129.133 - 42 L HN 9.186 - 42 L HA 4.200 - 42 L C 176.893 - 42 L CA 55.772 - 42 L CB 42.341 - 42 L N 121.914 - 43 A HN 6.786 - 43 A HA 5.060 - 43 A C 179.255 - 43 A CA 50.872 - 43 A CB 22.246 - 43 A N 123.574 - 44 G HN 9.387 - 44 G HA2 4.310 - 44 G HA3 4.150 - 44 G C 172.922 - 44 G CA 42.600 - 44 G N 110.752 - 45 G HN 7.759 - 45 G HA2 3.940 - 45 G HA3 3.940 - 45 G C 174.633 - 45 G CA 43.385 - 45 G N 105.414 - 46 S HN 8.577 - 46 S CA 61.861 - 46 S CB 62.571 - 46 S N 116.151 - 47 T C 174.800 - 47 T CA 62.530 - 47 T CB 69.410 - 48 P HA 4.400 - 48 P C 174.650 - 48 P CA 62.420 - 49 K HN 7.390 - 49 K C 174.500 - 49 K CA 54.160 - 49 K CB 34.460 - 49 K N 121.968 - 51 T HA 4.200 - 51 T CA 60.004 - 51 T CB 63.840 - 52 Y HN 8.749 - 52 Y C 175.860 - 52 Y CA 57.189 - 52 Y N 119.300 - 53 A HN 8.222 - 53 A HA 4.140 - 53 A C 179.540 - 53 A CA 55.383 - 53 A CB 18.266 - 53 A N 122.687 - 54 R HN 7.547 - 54 R HA 3.950 - 54 R C 178.630 - 54 R CA 58.957 - 54 R CB 30.114 - 54 R N 117.473 - 55 L HN 8.169 - 55 L HA 4.030 - 55 L C 178.137 - 55 L CA 58.719 - 55 L CB 42.686 - 55 L N 120.382 - 56 H HN 8.490 - 56 H CA 60.550 - 56 H CB 26.710 - 56 H N 116.018 - 57 D HN 8.650 - 57 D C 178.480 - 57 D CA 56.550 - 57 D CB 40.210 - 57 D N 116.558 - 59 H HN 7.650 - 59 H C 175.470 - 59 H CA 55.200 - 59 H CB 30.013 - 59 H N 116.558 - 60 L HN 7.500 - 60 L C 178.850 - 60 L CA 58.420 - 60 L CB 40.160 - 60 L N 121.708 - 62 L HN 7.486 - 62 L C 175.651 - 62 L CA 57.070 - 62 L CB 43.007 - 62 L N 122.449 - 63 L HN 7.277 - 63 L HA 4.463 - 63 L C 178.522 - 63 L CA 55.496 - 63 L CB 42.629 - 63 L N 114.179 - 64 R HN 9.094 - 64 R HA 4.270 - 64 R C 175.549 - 64 R CA 58.481 - 64 R CB 31.339 - 64 R N 118.400 - 65 E HN 8.053 - 65 E HA 4.037 - 65 E C 178.949 - 65 E CA 59.041 - 65 E CB 29.571 - 65 E N 118.175 - 66 K HN 7.833 - 66 K HA 4.350 - 66 K C 175.854 - 66 K CA 56.687 - 66 K CB 31.704 - 66 K N 115.026 - 67 R HN 6.479 - 67 R HA 3.680 - 67 R C 175.475 - 67 R CA 56.839 - 67 R CB 27.432 - 67 R N 110.977 - 68 A HN 7.239 - 68 A HA 3.408 - 68 A C 176.874 - 68 A CA 55.275 - 68 A CB 19.757 - 68 A N 116.825 - 69 L HN 8.331 - 69 L HA 5.000 - 69 L C 174.964 - 69 L CA 52.721 - 69 L CB 45.481 - 69 L N 113.664 - 70 R HN 8.844 - 70 R HA 4.780 - 70 R C 174.340 - 70 R CA 54.956 - 70 R CB 33.035 - 70 R N 119.593 - 71 F HN 9.270 - 71 F HA 4.870 - 71 F C 173.017 - 71 F CA 58.957 - 71 F CB 41.426 - 71 F N 122.687 - 72 F HN 9.409 - 72 F HA 5.050 - 72 F C 174.156 - 72 F CA 55.510 - 72 F CB 40.831 - 72 F N 122.114 - 73 M HN 8.445 - 73 M HA 4.440 - 73 M C 174.771 - 73 M CA 52.231 - 73 M CB 31.609 - 73 M N 119.078 - 74 G HN 9.175 - 74 G HA2 4.800 - 74 G HA3 4.800 - 74 G C 172.956 - 74 G CA 44.364 - 74 G N 106.928 - 75 D HN 7.780 - 75 D HA 5.587 - 75 D C 172.898 - 75 D CA 53.632 - 75 D CB 43.366 - 75 D N 113.406 - 76 E HN 8.662 - 76 E C 173.366 - 76 E CA 54.837 - 76 E CB 34.726 - 76 E N 118.175 - 77 R HN 11.409 - 77 R C 176.790 - 77 R CA 57.303 - 77 R CB 32.543 - 77 R N 130.097 - 78 M HN 8.292 - 78 M HA 4.460 - 78 M C 172.952 - 78 M CA 53.071 - 78 M CB 28.487 - 78 M N 121.999 - 79 V HN 8.268 - 79 V HA 4.750 - 79 V C 172.929 - 79 V CA 58.294 - 79 V CB 32.894 - 79 V N 117.473 - 80 P HA 4.350 - 80 P C 176.920 - 80 P CA 62.983 - 80 P CB 32.599 - 81 A HN 8.645 - 81 A HA 4.250 - 81 A C 176.761 - 81 A CA 54.351 - 81 A CB 18.778 - 81 A N 123.461 - 82 D HN 7.848 - 82 D HA 4.559 - 82 D C 176.293 - 82 D CA 52.623 - 82 D CB 40.057 - 82 D N 112.552 - 83 S HN 7.765 - 83 S HA 4.430 - 83 S C 177.171 - 83 S CA 57.519 - 83 S CB 63.923 - 83 S N 115.211 - 84 T HN 8.574 - 84 T HA 4.300 - 84 T C 175.949 - 84 T CA 64.558 - 84 T CB 68.210 - 84 T N 120.200 - 85 D HN 8.441 - 85 D HA 4.750 - 85 D C 175.040 - 85 D CA 54.710 - 85 D CB 41.878 - 85 D N 120.109 - 86 S HN 7.328 - 86 S HA 4.500 - 86 S C 177.309 - 86 S CA 56.887 - 86 S CB 63.604 - 86 S N 115.726 - 87 N HN 12.675 - 87 N HA 4.670 - 87 N C 178.670 - 87 N CA 56.080 - 87 N CB 37.179 - 87 N N 138.268 - 88 Y HN 10.352 - 88 Y HA 4.261 - 88 Y C 176.779 - 88 Y CA 61.160 - 88 Y CB 38.396 - 88 Y N 127.270 - 89 N HN 7.833 - 89 N HA 3.888 - 89 N C 177.592 - 89 N CA 57.163 - 89 N CB 39.892 - 89 N N 118.400 - 90 M HN 7.415 - 90 M HA 4.074 - 90 M C 177.952 - 90 M CA 59.181 - 90 M CB 31.355 - 90 M N 119.593 - 91 A HN 8.281 - 91 A HA 3.900 - 91 A C 181.280 - 91 A CA 54.715 - 91 A CB 17.200 - 91 A N 121.999 - 92 R HN 9.433 - 92 R C 177.223 - 92 R CA 59.826 - 92 R CB 28.997 - 92 R N 123.574 - 93 E HN 7.916 - 93 E HA 3.730 - 93 E C 178.000 - 93 E CA 59.742 - 93 E CB 29.786 - 93 E N 120.649 - 94 V HN 7.015 - 94 V HA 4.290 - 94 V C 175.267 - 94 V CA 61.629 - 94 V CB 33.581 - 94 V N 106.028 - 95 L HN 7.500 - 95 L C 175.135 - 95 L CA 57.598 - 95 L CB 45.074 - 95 L N 119.300 - 96 L HN 8.379 - 96 L HA 3.930 - 96 L C 177.668 - 96 L CA 56.869 - 96 L CB 41.013 - 96 L N 114.126 - 97 H HN 8.663 - 97 H HA 4.500 - 97 H C 174.945 - 97 H CA 57.968 - 97 H CB 26.820 - 97 H N 116.151 - 98 D HN 6.727 - 98 D C 174.321 - 98 D CA 53.296 - 98 D CB 43.215 - 98 D N 118.175 - 99 I HN 7.442 - 99 I C 173.981 - 99 I CA 54.917 - 99 I CB 37.483 - 99 I N 122.449 - 100 P HA 4.440 - 100 P C 177.138 - 100 P CA 63.915 - 100 P CB 32.537 - 101 D HN 8.369 - 101 D HA 4.100 - 101 D C 177.158 - 101 D CA 57.472 - 101 D CB 40.977 - 101 D N 122.429 - 102 D HN 8.390 - 102 D HA 4.314 - 102 D C 175.437 - 102 D CA 54.417 - 102 D CB 38.866 - 102 D N 115.026 - 103 L HN 7.862 - 103 L HA 4.650 - 103 L C 174.567 - 103 L CA 54.038 - 103 L CB 42.545 - 103 L N 118.175 - 104 V HN 7.006 - 104 V HA 4.460 - 104 V C 174.132 - 104 V CA 62.795 - 104 V CB 34.359 - 104 V N 120.200 - 105 F HN 8.607 - 105 F HA 4.480 - 105 F C 172.809 - 105 F CA 55.454 - 105 F CB 40.201 - 105 F N 125.523 - 106 P HA 3.900 - 106 P C 178.470 - 106 P CA 61.865 - 106 P CB 31.232 - 107 F HN 8.140 - 107 F HA 4.000 - 107 F C 176.401 - 107 F CA 59.490 - 107 F CB 39.241 - 107 F N 118.175 - 108 D HN 9.050 - 108 D HA 4.958 - 108 D C 176.666 - 108 D CA 53.015 - 108 D CB 39.458 - 108 D N 120.649 - 109 T HN 8.048 - 109 T HA 4.300 - 109 T C 175.872 - 109 T CA 60.747 - 109 T CB 68.120 - 109 T N 115.984 - 110 S HN 8.328 - 110 S HA 4.410 - 110 S C 175.040 - 110 S CA 61.803 - 110 S CB 63.086 - 110 S N 118.562 - 111 A HN 8.399 - 111 A HA 4.372 - 111 A C 177.762 - 111 A CA 52.417 - 111 A CB 18.639 - 111 A N 124.024 - 117 E HN 8.454 - 117 E HA 4.383 - 117 E C 176.723 - 117 E CA 56.294 - 117 E CB 30.548 - 117 E N 121.914 - 118 A HN 8.878 - 118 A HA 4.610 - 118 A C 178.141 - 118 A CA 52.214 - 118 A CB 20.067 - 118 A N 127.070 - 119 T HN 9.084 - 119 T HA 4.530 - 119 T C 175.324 - 119 T CA 59.987 - 119 T CB 72.600 - 119 T N 113.922 - 120 S HN 8.119 - 120 S HA 3.980 - 120 S C 176.206 - 120 S CA 60.916 - 120 S N 115.153 - 121 A HN 7.454 - 121 A HA 3.950 - 121 A C 180.792 - 121 A CA 54.895 - 121 A CB 18.354 - 121 A N 123.781 - 122 D HN 7.393 - 122 D HA 4.250 - 122 D C 178.457 - 122 D CA 57.219 - 122 D CB 41.082 - 122 D N 119.525 - 123 A HN 7.861 - 123 A HA 4.133 - 123 A C 178.254 - 123 A CA 54.855 - 123 A CB 18.164 - 123 A N 123.349 - 124 M HN 8.627 - 124 M HA 4.040 - 124 M C 178.670 - 124 M CA 58.393 - 124 M CB 32.004 - 124 M N 118.304 - 125 R HN 7.547 - 125 R HA 4.181 - 125 R C 179.824 - 125 R CA 59.801 - 125 R CB 30.413 - 125 R N 120.424 - 126 V HN 7.592 - 126 V HA 4.000 - 126 V C 178.784 - 126 V CA 66.457 - 126 V CB 32.181 - 126 V N 123.203 - 127 A HN 8.883 - 127 A HA 4.000 - 127 A C 179.691 - 127 A CA 55.823 - 127 A CB 18.615 - 127 A N 124.492 - 128 E HN 8.506 - 128 E HA 4.133 - 128 E C 179.937 - 128 E CA 59.275 - 128 E CB 29.715 - 128 E N 119.078 - 129 A HN 7.848 - 129 A HA 4.220 - 129 A C 180.939 - 129 A CA 55.191 - 129 A CB 18.561 - 129 A N 122.172 - 130 Y HN 8.586 - 130 Y HA 4.537 - 130 Y C 179.067 - 130 Y CA 61.733 - 130 Y CB 39.563 - 130 Y N 122.687 - 131 G HN 8.914 - 131 G HA2 3.950 - 131 G HA3 4.110 - 131 G C 176.401 - 131 G CA 47.103 - 131 G N 105.929 - 132 K HN 7.750 - 132 K HA 4.058 - 132 K C 179.426 - 132 K CA 59.520 - 132 K CB 32.533 - 132 K N 121.914 - 133 Q HN 7.612 - 133 Q HA 4.040 - 133 Q C 179.490 - 133 Q CA 59.237 - 133 Q CB 28.920 - 133 Q N 121.324 - 134 L HN 8.627 - 134 L HA 3.392 - 134 L C 178.387 - 134 L CA 58.046 - 134 L CB 41.945 - 134 L N 119.750 - 135 A HN 7.595 - 135 A HA 3.936 - 135 A C 177.818 - 135 A CA 53.734 - 135 A CB 18.237 - 135 A N 117.275 - 136 S HN 7.417 - 136 S HA 4.400 - 136 S C 174.737 - 136 S CA 59.380 - 136 S CB 64.797 - 136 S N 112.633 - 137 L HN 7.167 - 137 L HA 4.394 - 137 L C 176.212 - 137 L CA 55.888 - 137 L CB 46.085 - 137 L N 121.099 - 138 L HN 7.537 - 138 L HA 4.460 - 138 L C 173.147 - 138 L CA 53.001 - 138 L CB 41.059 - 138 L N 122.224 - 139 P C 175.260 - 139 P CA 62.303 - 139 P CB 31.732 - 140 L HN 8.002 - 140 L HA 4.830 - 140 L C 177.684 - 140 L CA 53.029 - 140 L CB 45.439 - 140 L N 119.075 - 141 K HN 8.841 - 141 K HA 4.548 - 141 K C 175.305 - 141 K CA 54.809 - 141 K CB 36.991 - 141 K N 124.473 - 142 S HN 8.632 - 142 S HA 4.430 - 142 S C 174.227 - 142 S CA 59.097 - 142 S CB 64.146 - 142 S N 122.224 - 143 V HN 8.292 - 143 V HA 3.898 - 143 V C 176.401 - 143 V CA 62.795 - 143 V CB 31.368 - 143 V N 126.039 - 144 G HN 8.071 - 144 G HA2 3.730 - 144 G HA3 4.100 - 144 G C 173.962 - 144 G CA 43.661 - 144 G N 115.211 - 145 E HN 8.441 - 145 E HA 3.990 - 145 E C 177.370 - 145 E CA 58.191 - 145 E CB 29.170 - 145 E N 122.224 - 146 A HN 8.756 - 146 A HA 4.260 - 146 A C 177.400 - 146 A CA 52.397 - 146 A CB 18.453 - 146 A N 125.148 - 147 G HN 7.449 - 147 G HA2 4.100 - 147 G HA3 4.100 - 147 G C 171.605 - 147 G CA 44.141 - 147 G N 106.928 - 148 P HA 4.300 - 148 P C 175.046 - 148 P CA 62.737 - 148 P CB 32.167 - 149 K HN 8.161 - 149 K HA 4.630 - 149 K C 176.742 - 149 K CA 55.412 - 149 K CB 34.362 - 149 K N 118.820 - 150 V HN 8.725 - 150 V HA 4.617 - 150 V C 172.530 - 150 V CA 57.958 - 150 V CB 34.615 - 150 V N 121.324 - 151 P HA 4.670 - 151 P C 175.474 - 151 P CA 61.744 - 151 P CB 32.539 - 152 V HN 8.343 - 152 V C 174.992 - 152 V CA 61.798 - 152 V CB 33.208 - 152 V N 123.124 - 153 F HN 8.410 - 153 F C 176.950 - 153 F CA 57.856 - 153 F CB 41.104 - 153 F N 126.039 - 154 D HN 8.849 - 154 D HA 4.600 - 154 D C 177.025 - 154 D CA 59.029 - 154 D CB 42.116 - 154 D N 121.914 - 155 V HN 8.620 - 155 V HA 5.010 - 155 V C 174.208 - 155 V CA 61.075 - 155 V CB 36.149 - 155 V N 117.531 - 156 V HN 8.716 - 156 V HA 5.260 - 156 V C 173.452 - 156 V CA 62.129 - 156 V CB 34.953 - 156 V N 127.270 - 157 L HN 8.148 - 157 L HA 5.280 - 157 L C 174.284 - 157 L CA 53.058 - 157 L CB 44.576 - 157 L N 128.559 - 158 L HN 9.073 - 158 L HA 4.780 - 158 L C 175.721 - 158 L CA 53.200 - 158 L CB 46.953 - 158 L N 122.208 - 159 G HN 8.745 - 159 G HA2 4.950 - 159 G HA3 4.950 - 159 G C 173.055 - 159 G CA 41.703 - 159 G N 107.218 - 160 L HN 7.996 - 160 L HA 4.310 - 160 L C 176.553 - 160 L CA 52.721 - 160 L CB 46.254 - 160 L N 115.984 - 161 G HN 7.843 - 161 G C 175.796 - 161 G CA 42.404 - 161 G N 105.578 - 162 S HN 9.544 - 162 S C 173.571 - 162 S CA 61.249 - 162 S CB 63.559 - 162 S N 118.175 - 163 D HN 8.669 - 163 D HA 5.120 - 163 D C 178.235 - 163 D CA 53.744 - 163 D CB 41.082 - 163 D N 119.075 - 164 G HN 8.380 - 164 G HA2 3.900 - 164 G HA3 3.900 - 164 G C 171.845 - 164 G CA 44.786 - 164 G N 110.302 - 165 H HN 7.963 - 165 H HA 4.540 - 165 H C 171.882 - 165 H CA 55.706 - 165 H CB 28.389 - 165 H N 116.825 - 166 T HN 6.845 - 166 T HA 4.420 - 166 T C 171.391 - 166 T CA 60.018 - 166 T CB 69.515 - 166 T N 111.877 - 167 A HN 8.474 - 167 A HA 4.280 - 167 A C 176.817 - 167 A CA 54.519 - 167 A CB 16.096 - 167 A N 134.146 - 168 S HN 7.428 - 168 S HA 4.200 - 168 S C 176.874 - 168 S CA 59.153 - 168 S CB 64.912 - 168 S N 120.649 - 169 I HN 8.516 - 169 I HA 3.700 - 169 I C 173.976 - 169 I CA 60.270 - 169 I CB 36.774 - 169 I N 122.629 - 170 F HN 6.845 - 170 F C 174.903 - 170 F CA 56.883 - 170 F CB 39.675 - 170 F N 121.324 - 171 P HA 4.430 - 171 P C 178.279 - 171 P CA 64.104 - 171 P CB 31.235 - 172 G HN 9.520 - 172 G C 174.303 - 172 G CA 45.242 - 172 G N 116.242 - 173 S HN 7.930 - 173 S HA 4.820 - 173 S C 175.834 - 173 S CA 58.021 - 173 S CB 66.806 - 173 S N 115.008 - 174 Q HN 9.606 - 174 Q C 178.969 - 174 Q CA 59.081 - 174 Q CB 27.621 - 174 Q N 124.248 - 175 A HN 7.904 - 175 A HA 4.040 - 175 A C 178.557 - 175 A CA 55.275 - 175 A CB 19.635 - 175 A N 118.047 - 176 E HN 7.532 - 176 E HA 3.340 - 176 E C 175.891 - 176 E CA 58.910 - 176 E CB 29.493 - 176 E N 116.242 - 177 K HN 7.309 - 177 K HA 4.290 - 177 K C 178.254 - 177 K CA 55.874 - 177 K CB 32.910 - 177 K N 113.406 - 178 E HN 7.536 - 178 E C 176.345 - 178 E CA 54.697 - 178 E CB 26.966 - 178 E N 121.549 - 179 T HN 8.059 - 179 T HA 4.510 - 179 T C 175.380 - 179 T CA 61.887 - 179 T CB 69.715 - 179 T N 110.312 - 180 D HN 8.118 - 180 D HA 4.500 - 180 D C 176.477 - 180 D CA 54.361 - 180 D CB 41.357 - 180 D N 121.774 - 181 G HN 7.974 - 181 G C 172.733 - 181 G CA 44.399 - 181 G N 107.734 - 182 K HN 7.976 - 182 K HA 3.800 - 182 K C 176.571 - 182 K CA 59.591 - 182 K CB 32.514 - 182 K N 119.278 - 183 V HN 7.998 - 183 V C 176.553 - 183 V CA 61.953 - 183 V CB 34.369 - 183 V N 117.015 - 184 V HN 8.901 - 184 V HA 3.770 - 184 V C 176.042 - 184 V CA 64.713 - 184 V CB 33.641 - 184 V N 130.422 - 185 V HN 7.955 - 185 V HA 4.680 - 185 V C 173.868 - 185 V CA 61.250 - 185 V CB 33.749 - 185 V N 121.774 - 186 S HN 9.514 - 186 S HA 4.750 - 186 S C 173.735 - 186 S CA 54.865 - 186 S CB 64.797 - 186 S N 121.549 - 187 V HN 8.977 - 187 V HA 5.630 - 187 V C 174.813 - 187 V CA 59.079 - 187 V CB 37.180 - 187 V N 113.451 - 188 G HN 8.227 - 188 G HA2 3.860 - 188 G HA3 4.520 - 188 G C 169.122 - 188 G CA 45.462 - 188 G N 104.004 - 189 F HN 8.043 - 189 F C 171.845 - 189 F CA 54.417 - 189 F CB 41.555 - 189 F N 123.976 - 192 E HN 8.328 - 192 E CA 55.834 - 192 E CB 32.958 - 192 E N 121.982 - 193 T HN 8.337 - 193 T HA 4.140 - 193 T C 173.430 - 193 T CA 58.393 - 193 T CB 64.415 - 193 T N 117.500 - 194 M HN 8.312 - 194 M HA 4.820 - 194 M C 174.071 - 194 M CA 57.357 - 194 M CB 39.665 - 194 M N 125.148 - 195 K HN 8.768 - 195 K C 172.501 - 195 K CA 53.183 - 195 K CB 32.794 - 195 K N 129.422 - 196 P HA 4.770 - 197 K HN 8.324 - 197 K HA 3.600 - 197 K C 173.215 - 197 K CA 55.021 - 197 K CB 29.558 - 197 K N 121.099 - 198 V HN 7.028 - 198 V HA 4.700 - 198 V C 174.381 - 198 V CA 58.518 - 198 V CB 35.444 - 198 V N 118.047 - 199 W HN 8.900 - 199 W HA 4.300 - 199 W C 174.492 - 199 W CA 61.225 - 199 W CB 30.935 - 199 W N 122.899 - 200 R HN 8.829 - 200 R C 176.122 - 200 R CA 52.146 - 200 R CB 33.618 - 200 R N 117.050 - 201 V HN 8.173 - 201 V HA 5.130 - 201 V C 175.569 - 201 V CA 58.995 - 201 V CB 34.451 - 201 V N 112.375 - 202 T HN 8.451 - 202 T C 171.788 - 202 T CA 59.261 - 202 T CB 70.300 - 202 T N 115.726 - 203 L HN 9.202 - 203 L C 176.628 - 203 L CA 57.065 - 203 L CB 42.492 - 203 L N 129.133 - 204 S HN 8.157 - 204 S HA 4.400 - 204 S C 172.582 - 204 S CA 55.958 - 204 S CB 63.627 - 204 S N 116.151 - 205 P HA 3.400 - 205 P C 177.709 - 205 P CA 66.150 - 205 P CB 31.359 - 206 A HN 7.411 - 206 A HA 3.900 - 206 A C 178.636 - 206 A CA 55.250 - 206 A CB 19.139 - 206 A N 115.153 - 207 T HN 7.587 - 207 T HA 4.220 - 207 T C 177.994 - 207 T CA 66.520 - 207 T CB 68.221 - 207 T N 115.926 - 208 I HN 7.861 - 208 I HA 3.320 - 208 I C 177.179 - 208 I CA 67.000 - 208 I CB 38.969 - 208 I N 123.781 - 209 M HN 8.446 - 209 M HA 4.440 - 209 M C 175.911 - 209 M CA 59.266 - 209 M CB 34.385 - 209 M N 114.895 - 210 Q HN 7.197 - 210 Q HA 4.410 - 210 Q C 175.196 - 210 Q CA 53.613 - 210 Q CB 28.380 - 210 Q N 114.637 - 211 A HN 7.242 - 211 A HA 4.510 - 211 A C 179.052 - 211 A CA 52.585 - 211 A CB 20.551 - 211 A N 121.598 - 212 R HN 8.897 - 212 R HA 4.010 - 212 R C 177.840 - 212 R CA 59.427 - 212 R CB 30.142 - 212 R N 118.504 - 213 N HN 7.139 - 213 N HA 4.537 - 213 N C 172.620 - 213 N CA 52.814 - 213 N CB 42.697 - 213 N N 114.801 - 214 V HN 9.159 - 214 V HA 4.800 - 214 V C 174.019 - 214 V CA 61.566 - 214 V CB 35.018 - 214 V N 125.523 - 215 I HN 8.841 - 215 I HA 4.510 - 215 I C 173.074 - 215 I CA 60.130 - 215 I CB 40.268 - 215 I N 129.075 - 216 V HN 8.860 - 216 V C 174.359 - 216 V CA 60.302 - 216 V CB 32.697 - 216 V N 128.297 - 217 L HN 8.785 - 217 L HA 5.240 - 217 L C 176.099 - 217 L CA 53.674 - 217 L CB 43.652 - 217 L N 127.070 - 218 A HN 8.530 - 218 A HA 4.680 - 218 A C 172.979 - 218 A CA 52.523 - 218 A CB 22.246 - 218 A N 123.718 - 219 T HN 8.006 - 219 T HA 4.700 - 219 T C 173.887 - 219 T CA 59.093 - 219 T CB 71.922 - 219 T N 110.312 - 220 G HN 8.751 - 220 G C 174.548 - 220 G CA 44.422 - 220 G N 110.752 - 221 A HN 8.961 - 221 A HA 3.760 - 221 A C 180.069 - 221 A CA 55.191 - 221 A CB 18.832 - 221 A N 128.072 - 222 E HN 9.852 - 222 E HA 4.490 - 222 E C 176.462 - 222 E CA 58.275 - 222 E CB 27.892 - 222 E N 118.850 - 223 K HN 7.780 - 223 K HA 4.730 - 223 K C 176.694 - 223 K CA 55.678 - 223 K CB 33.222 - 223 K N 117.275 - 224 K HN 7.807 - 224 K HA 3.910 - 224 K C 178.126 - 224 K CA 60.835 - 224 K CB 32.414 - 224 K N 125.465 - 225 W HN 8.740 - 225 W HA 4.450 - 225 W C 177.928 - 225 W CA 58.929 - 225 W CB 26.333 - 225 W N 116.151 - 226 V HN 6.514 - 226 V C 176.732 - 226 V CA 65.359 - 226 V CB 30.719 - 226 V N 123.799 - 227 V HN 6.787 - 227 V HA 3.160 - 227 V C 178.215 - 227 V CA 67.049 - 227 V CB 31.585 - 227 V N 118.175 - 228 D HN 8.598 - 228 D HA 4.180 - 228 D C 178.481 - 228 D CA 57.625 - 228 D CB 40.347 - 228 D N 121.083 - 229 G HN 7.791 - 229 G HA2 3.920 - 229 G HA3 4.110 - 229 G C 174.756 - 229 G CA 45.403 - 229 G N 105.114 - 230 I HN 7.777 - 230 I HA 3.680 - 230 I C 175.966 - 230 I CA 65.063 - 230 I CB 39.524 - 230 I N 122.449 - 231 L HN 7.609 - 231 L HA 3.920 - 231 L C 178.160 - 231 L CA 56.701 - 231 L CB 42.142 - 231 L N 117.050 - 232 A HN 7.902 - 232 A HA 4.200 - 232 A C 178.065 - 232 A CA 52.753 - 232 A CB 19.806 - 232 A N 121.398 - 239 P HA 5.280 - 239 P C 178.424 - 239 P CA 61.185 - 239 P CB 33.036 - 240 V HN 9.594 - 240 V HA 4.220 - 240 V C 178.557 - 240 V CA 66.037 - 240 V CB 32.117 - 240 V N 125.823 - 241 A HN 7.489 - 241 A HA 3.680 - 241 A C 175.059 - 241 A CA 53.622 - 241 A CB 18.561 - 241 A N 115.468 - 242 R HN 7.851 - 242 R C 176.042 - 242 R CA 59.239 - 242 R CB 29.807 - 242 R N 120.883 - 243 F HN 7.743 - 243 F HA 4.500 - 243 F C 176.212 - 243 F CA 59.882 - 243 F CB 36.311 - 243 F N 117.928 - 244 L HN 7.149 - 244 L HA 3.700 - 244 L C 177.101 - 244 L CA 56.084 - 244 L CB 42.170 - 244 L N 122.371 - 245 R HN 7.455 - 245 R HA 4.010 - 245 R C 177.271 - 245 R CA 58.232 - 245 R CB 30.683 - 245 R N 116.758 - 246 G HN 8.149 - 246 G HA2 4.130 - 246 G HA3 4.280 - 246 G C 174.548 - 246 G CA 43.976 - 246 G N 104.898 - 247 C HN 7.502 - 247 C HA 4.230 - 247 C C 175.910 - 247 C CA 62.741 - 247 C CB 27.848 - 247 C N 119.075 - 248 E HN 9.046 - 248 E HA 4.370 - 248 E C 178.008 - 248 E CA 57.079 - 248 E CB 30.404 - 248 E N 123.574 - 249 G HN 8.203 - 249 G HA2 4.360 - 249 G HA3 4.360 - 249 G C 172.544 - 249 G CA 43.039 - 249 G N 108.765 - 250 N HN 7.836 - 250 N HA 4.700 - 250 N C 175.172 - 250 N CA 53.344 - 250 N CB 39.295 - 250 N N 117.273 - 251 V HN 9.104 - 251 V HA 4.930 - 251 V C 175.324 - 251 V CA 61.910 - 251 V CB 33.342 - 251 V N 128.747 - 252 S HN 8.827 - 252 S HA 5.510 - 252 S C 172.015 - 252 S CA 57.191 - 252 S CB 65.561 - 252 S N 123.718 - 253 F HN 9.224 - 253 F HA 5.050 - 253 F C 173.225 - 253 F CA 56.089 - 253 F CB 40.814 - 253 F N 122.429 - 254 L HN 9.458 - 254 L HA 5.100 - 254 L C 173.433 - 254 L CA 55.580 - 254 L CB 41.976 - 254 L N 128.617 - 255 L HN 8.489 - 255 L HA 5.700 - 255 L C 177.176 - 255 L CA 52.709 - 255 L CB 45.705 - 255 L N 121.914 - 256 D HN 7.220 - 256 D HA 5.670 - 256 D C 176.250 - 256 D CA 51.729 - 256 D CB 41.970 - 256 D N 119.020 - 257 K HN 7.430 - 257 K HA 3.690 - 257 K C 178.500 - 257 K CA 59.380 - 257 K CB 32.631 - 257 K N 117.531 - 258 E HN 7.631 - 258 E HA 4.030 - 258 E C 179.136 - 258 E CA 59.667 - 258 E CB 29.894 - 258 E N 116.977 - 259 I HN 8.007 - 259 I HA 3.690 - 259 I C 175.284 - 259 I CA 64.223 - 259 I CB 37.941 - 259 I N 119.020 - 260 A HN 7.232 - 260 A HA 4.170 - 260 A C 178.303 - 260 A CA 52.024 - 260 A CB 21.158 - 260 A N 119.750 - 265 K HN 7.885 - 265 K HA 4.140 - 265 K C 175.305 - 265 K CA 56.114 - 265 K CB 32.798 - 265 K N 119.975 - 266 F HN 7.544 - 266 F HA 4.431 - 266 F C 180.202 - 266 F CA 58.738 - 266 F CB 40.249 - 266 F N 126.554 - -S2 -1 0.562910608683 M -5 0.703170643794 P -6 0.763629752504 T -7 0.820650995574 I -8 0.824692806098 S -9 0.813197595354 V -10 0.80956929197 H -11 0.82286049299 A -12 0.849665978464 T -13 0.85439443694 P -14 0.874454107696 Q -15 0.88014036012 E -16 0.88993564814 L -17 0.876937204589 S -18 0.869953500863 A -19 0.867139061503 A -20 0.87485234649 G -21 0.875774905152 C -22 0.882552860709 R -23 0.887919140141 K -24 0.905220514905 I -25 0.911803774482 V -26 0.918262306346 E -27 0.917847293305 I -28 0.913637621865 I -29 0.88983242711 E -30 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0.865732998796 E -177 0.798012508669 K -178 0.73305406436 E -179 0.703317591852 T -180 0.734263724993 D -181 0.780576029807 G -182 0.81424649227 K -183 0.82232679683 V -184 0.841295344461 V -185 0.869904837513 V -186 0.898217634416 S -187 0.915151074441 V -188 0.894365862595 G -189 0.858852256362 F -192 0.812793053942 E -193 0.847135933234 T -194 0.862579805291 M -195 0.872325515823 K -196 0.880629345295 P -197 0.894440156182 K -198 0.906788573025 V -199 0.912926700455 W -200 0.917280771611 R -201 0.91513107396 V -202 0.885221184614 T -203 0.860731339211 L -204 0.845445467489 S -205 0.869130085738 P -206 0.891248884209 A -207 0.906820450335 T -208 0.898144835487 I -209 0.870620670338 M -210 0.849424991698 Q -211 0.836196948489 A -212 0.852463729783 R -213 0.868822782323 N -214 0.888514099765 V -215 0.891121512586 I -216 0.892257907835 V -217 0.885311960493 L -218 0.87183380252 A -219 0.860231963771 T -220 0.846556791994 G -221 0.844996289267 A -222 0.843433000989 E -223 0.853815873518 K -224 0.867910692638 K -225 0.886183068842 W -226 0.904186841016 V -227 0.906460696275 V -228 0.891555818578 D -229 0.857077772611 G -230 0.832615251019 I -231 0.786093578414 L -232 0.686054998765 A -239 0.919206560709 P -240 0.907875708821 V -241 0.885744293291 A -242 0.846325311768 R -243 0.81730956738 F -244 0.792918840698 L -245 0.800431960901 R -246 0.800593836957 G -247 0.817660664617 C -248 0.781626276098 E -249 0.783478720414 G -250 0.792531891866 N -251 0.854324518839 V -252 0.889615851477 S -253 0.906370985298 F -254 0.910292675293 L -255 0.910999722184 L -256 0.909707325175 D -257 0.903420792422 K -258 0.889661658274 E -259 0.862274730829 I -260 0.834735834975 A -265 0.664994635264 K -266 0.767095919295 F - -pH -6.00 diff --git a/train_model/shifts/5472.tab b/train_model/shifts/5472.tab deleted file mode 100644 index 9b66757..0000000 --- a/train_model/shifts/5472.tab +++ /dev/null @@ -1,403 +0,0 @@ - -DATA SEQUENCE LAAVSVDCSE YPKDACTLEY RPLCGSDNKT YGNKCNFCNA VVESNGTLTL -DATA SEQUENCE SHFGKC - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 L CA 54.592 - 1 L HA 4.034 - 2 A CA 52.333 - 2 A CB 19.334 - 2 A HA 4.414 - 2 A HN 8.637 - 2 A N 127.092 - 3 A CA 52.473 - 3 A CB 19.347 - 3 A HA 4.382 - 3 A HN 8.411 - 3 A N 124.543 - 4 V C 175.165 - 4 V CA 61.713 - 4 V CB 32.991 - 4 V HA 4.247 - 4 V HN 8.150 - 4 V N 118.937 - 5 S C 173.638 - 5 S CA 57.846 - 5 S CB 64.607 - 5 S HA 4.558 - 5 S HN 8.253 - 5 S N 118.192 - 6 V C 174.120 - 6 V CA 61.359 - 6 V CB 34.133 - 6 V HA 4.245 - 6 V HN 8.321 - 6 V N 120.358 - 7 D C 176.316 - 7 D CA 52.773 - 7 D CB 38.885 - 7 D HA 4.806 - 7 D HN 8.616 - 7 D N 123.764 - 8 C C 176.258 - 8 C CA 52.208 - 8 C CB 34.515 - 8 C HA 5.242 - 8 C HN 8.946 - 8 C N 125.346 - 9 S C 175.303 - 9 S CA 61.171 - 9 S CB 63.313 - 9 S HA 4.349 - 9 S HN 8.364 - 9 S N 118.186 - 10 E C 173.811 - 10 E CA 56.434 - 10 E CB 26.570 - 10 E CG 33.170 - 10 E HA 4.249 - 10 E HN 8.560 - 10 E N 118.456 - 11 Y CA 57.375 - 11 Y CB 38.354 - 11 Y HA 4.215 - 11 Y HN 7.498 - 11 Y N 118.867 - 12 P C 175.831 - 12 P CA 62.482 - 12 P CB 35.877 - 12 P CG 24.434 - 12 P HA 5.069 - 12 P N 133.845 - 13 K C 176.830 - 13 K CA 55.972 - 13 K CB 35.517 - 13 K CG 25.431 - 13 K HA 4.538 - 13 K HN 9.181 - 13 K N 121.455 - 15 A C 176.485 - 15 A CA 51.721 - 15 A CB 20.283 - 15 A HA 4.526 - 15 A HN 7.830 - 15 A N 121.248 - 16 C C 175.624 - 16 C CA 52.746 - 16 C CB 39.636 - 16 C HA 5.167 - 16 C HN 8.557 - 16 C N 118.403 - 17 T C 174.443 - 17 T CA 61.451 - 17 T CB 69.813 - 17 T HA 4.518 - 17 T HN 8.333 - 17 T N 113.984 - 18 L C 177.338 - 18 L CA 54.862 - 18 L CB 41.320 - 18 L CG 27.225 - 18 L HA 4.420 - 18 L HN 8.401 - 18 L N 120.905 - 19 E C 175.418 - 19 E CA 56.915 - 19 E CB 29.114 - 19 E CG 33.306 - 19 E HA 4.165 - 19 E HN 7.765 - 19 E N 121.000 - 20 Y C 175.027 - 20 Y CA 57.647 - 20 Y CB 38.614 - 20 Y HA 5.019 - 20 Y HN 8.907 - 20 Y N 127.713 - 21 R CA 53.572 - 21 R CB 31.257 - 21 R CG 27.108 - 21 R HA 4.474 - 21 R HN 8.844 - 21 R N 129.998 - 22 P C 176.689 - 22 P CA 63.085 - 22 P CB 33.414 - 22 P CG 27.422 - 22 P HA 4.546 - 23 L C 173.885 - 23 L CA 55.067 - 23 L CB 45.253 - 23 L CG 27.315 - 23 L HA 4.321 - 23 L HN 8.482 - 23 L N 119.142 - 24 C C 175.637 - 24 C CA 54.511 - 24 C CB 38.980 - 24 C HA 5.245 - 24 C HN 8.201 - 24 C N 120.276 - 25 G C 174.672 - 25 G CA 45.343 - 25 G HA2 4.436 - 25 G HA3 4.768 - 25 G HN 9.357 - 25 G N 115.391 - 26 S C 173.885 - 26 S CA 61.186 - 26 S CB 62.218 - 26 S HA 4.198 - 26 S HN 9.377 - 26 S N 118.027 - 27 D C 175.650 - 27 D CA 52.677 - 27 D CB 38.839 - 27 D HA 4.534 - 27 D HN 8.164 - 27 D N 119.719 - 28 N C 173.949 - 28 N CA 55.078 - 28 N CB 37.641 - 28 N CG 178.521 - 28 N HA 4.430 - 28 N HN 8.661 - 28 N N 115.811 - 29 K C 174.683 - 29 K CA 54.904 - 29 K CB 33.709 - 29 K CG 25.127 - 29 K HA 4.437 - 29 K HN 7.586 - 29 K N 117.922 - 30 T C 174.812 - 30 T CA 62.585 - 30 T CB 69.271 - 30 T HA 4.829 - 30 T HN 8.300 - 30 T N 121.163 - 31 Y C 176.905 - 31 Y CA 57.876 - 31 Y CB 41.468 - 31 Y HA 4.550 - 31 Y HN 9.671 - 31 Y N 129.118 - 32 G C 172.003 - 32 G CA 47.792 - 32 G HA2 3.713 - 32 G HA3 4.103 - 32 G HN 9.190 - 32 G N 109.638 - 33 N C 176.071 - 33 N CA 52.147 - 33 N CB 39.235 - 33 N CG 175.950 - 33 N HA 4.831 - 33 N HN 7.418 - 33 N N 106.877 - 34 K C 176.156 - 34 K CA 60.186 - 34 K CB 32.577 - 34 K CG 25.719 - 34 K HA 3.888 - 34 K HN 8.943 - 34 K N 119.067 - 35 C C 175.990 - 35 C CA 59.085 - 35 C CB 36.943 - 35 C HA 4.419 - 35 C HN 8.275 - 35 C N 121.190 - 36 N C 178.618 - 36 N CA 56.637 - 36 N CB 40.457 - 36 N CG 174.877 - 36 N HA 4.588 - 36 N HN 8.369 - 36 N N 118.528 - 37 F C 175.699 - 37 F CA 61.177 - 37 F CB 40.505 - 37 F HA 3.504 - 37 F HN 8.362 - 37 F N 119.846 - 38 C C 177.466 - 38 C CA 56.047 - 38 C CB 33.043 - 38 C HA 4.003 - 38 C HN 9.137 - 38 C N 117.417 - 39 N C 177.466 - 39 N CA 56.096 - 39 N CB 37.361 - 39 N CG 175.149 - 39 N HA 4.620 - 39 N HN 8.088 - 39 N N 119.447 - 40 A C 181.049 - 40 A CA 54.790 - 40 A CB 18.598 - 40 A HA 4.143 - 40 A HN 7.221 - 40 A N 123.206 - 41 V C 181.368 - 41 V CA 66.886 - 41 V CB 31.668 - 41 V HA 3.197 - 41 V HN 8.530 - 41 V N 123.106 - 42 V C 179.194 - 42 V CA 66.054 - 42 V CB 31.375 - 42 V HA 3.907 - 42 V HN 8.058 - 42 V N 119.386 - 43 E C 176.604 - 43 E CA 57.330 - 43 E CB 27.976 - 43 E CG 32.985 - 43 E HA 4.335 - 43 E HN 7.667 - 43 E N 119.643 - 44 S C 175.504 - 44 S CA 59.082 - 44 S CB 64.556 - 44 S HA 4.545 - 44 S HN 7.785 - 44 S N 113.720 - 45 N C 175.560 - 45 N CA 54.362 - 45 N CB 37.358 - 45 N CG 178.202 - 45 N HA 4.508 - 45 N HN 8.462 - 45 N N 120.824 - 46 G C 175.108 - 46 G CA 45.863 - 46 G HA2 3.578 - 46 G HA3 4.131 - 46 G HN 8.096 - 46 G N 103.508 - 47 T C 174.708 - 47 T CA 63.156 - 47 T CB 70.023 - 47 T HA 4.253 - 47 T HN 7.595 - 47 T N 110.597 - 48 L C 174.645 - 48 L CA 55.518 - 48 L CB 43.142 - 48 L CG 26.614 - 48 L HA 4.279 - 48 L HN 7.635 - 48 L N 124.883 - 49 T C 173.417 - 49 T CB 71.883 - 49 T HA 4.720 - 49 T HN 8.543 - 49 T N 115.857 - 50 L C 176.362 - 50 L CA 54.922 - 50 L CB 42.859 - 50 L CG 26.748 - 50 L HA 4.106 - 50 L HN 8.756 - 50 L N 122.454 - 51 S C 175.086 - 51 S CA 60.398 - 51 S CB 63.530 - 51 S HA 4.539 - 51 S HN 8.839 - 51 S N 122.830 - 52 H C 173.242 - 52 H CA 54.751 - 52 H CB 29.224 - 52 H HA 4.530 - 52 H HN 7.269 - 52 H N 107.984 - 53 F C 178.088 - 53 F CA 60.422 - 53 F CB 39.683 - 53 F HA 4.359 - 53 F HN 9.171 - 53 F N 120.288 - 54 G C 170.763 - 54 G CA 44.436 - 54 G HA2 3.576 - 54 G HA3 4.623 - 54 G HN 8.300 - 54 G N 114.263 - 55 K C 178.015 - 55 K CA 56.251 - 55 K CB 33.081 - 55 K CG 24.120 - 55 K HA 4.046 - 55 K HN 8.020 - 55 K N 113.528 - 56 C CA 55.063 - 56 C CB 37.715 - 56 C HA 4.459 - 56 C HN 8.358 - 56 C N 123.113 - -S2 -1 0.526414946935 L -2 0.536792128234 A -3 0.548451677649 A -4 0.599525905248 V -5 0.627922681473 S -6 0.717855452907 V -7 0.773028475752 D -8 0.865773356446 C -9 0.834451364131 S -10 0.823844989717 E -11 0.807953117732 Y -12 0.819731574375 P -13 0.799618950486 K -15 0.823848703553 A -16 0.839861682528 C -17 0.695196591265 T -18 0.650451374661 L -19 0.628531709624 E -20 0.712077175612 Y -21 0.739337310165 R -22 0.780638294381 P -23 0.826513540638 L -24 0.872427457108 C -25 0.86211268957 G -26 0.835491613355 S -27 0.806805642554 D -28 0.807869918674 N -29 0.808940196702 K -30 0.81208064042 T -31 0.805901789492 Y -32 0.817857010481 G -33 0.826726511578 N -34 0.845573502315 K -35 0.856427615112 C -36 0.881851409867 N -37 0.892885600504 F -38 0.898515446031 C -39 0.901426892639 N -40 0.909325184096 A -41 0.914332973152 V -42 0.875700621012 V -43 0.793577898347 E -44 0.724621876872 S -45 0.684320752343 N -46 0.6939487691 G -47 0.712725430879 T -48 0.742653294977 L -49 0.76301870037 T -50 0.784496350859 L -51 0.808726425205 S -52 0.818365620794 H -53 0.825374112939 F -54 0.817238098032 G -55 0.822979052579 K -56 0.821653021842 C - -pH -2.50 diff --git a/train_model/shifts/5482.tab b/train_model/shifts/5482.tab deleted file mode 100644 index 8ee1d16..0000000 --- a/train_model/shifts/5482.tab +++ /dev/null @@ -1,680 +0,0 @@ - -DATA SEQUENCE GAMDPEFALS NEKKAKKVRF YRNGDRYFKG IVYAVSSDRF RSFDALLADL -DATA SEQUENCE TRSLSDNINL PQGVRYIYTI DGSRKIGSMD ELEEGESYVC SSDNFFKKVE -DATA SEQUENCE YTKNVNPNWS VNV -DATA SEQUENCE YTKNVNPNWS VNV - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 G CA 43.339 - 1 G HA2 3.840 - 1 G HA3 3.840 - 2 A N 123.400 - 2 A HN 8.620 - 2 A CA 53.039 - 2 A HA 4.220 - 2 A CB 19.239 - 3 M N 118.200 - 3 M HN 8.460 - 3 M CA 55.039 - 3 M HA 4.480 - 3 M CB 32.639 - 3 M CG 32.039 - 4 D N 123.200 - 4 D HN 8.150 - 4 D CA 52.739 - 4 D HA 4.840 - 4 D CB 40.839 - 5 P CA 63.839 - 5 P HA 4.350 - 5 P CB 32.139 - 5 P CG 27.339 - 6 E N 119.600 - 6 E HN 8.530 - 6 E CA 57.239 - 6 E HA 4.110 - 6 E CB 29.739 - 6 E CG 36.239 - 7 F N 120.100 - 7 F HN 7.980 - 7 F CA 58.039 - 7 F HA 4.540 - 7 F CB 39.439 - 8 A N 124.600 - 8 A HN 8.040 - 8 A CA 52.739 - 8 A HA 4.240 - 8 A CB 19.239 - 9 L N 120.700 - 9 L HN 8.050 - 9 L CA 55.339 - 9 L HA 4.300 - 9 L CB 42.239 - 9 L CG 26.939 - 10 S N 115.700 - 10 S HN 8.140 - 10 S CA 58.539 - 10 S HA 4.380 - 10 S CB 63.739 - 11 N N 120.800 - 11 N HN 8.420 - 11 N CA 53.639 - 11 N HA 4.670 - 11 N CB 38.839 - 12 E N 120.900 - 12 E HN 8.300 - 12 E CA 57.139 - 12 E HA 4.220 - 12 E CB 30.139 - 12 E CG 36.239 - 13 K N 121.600 - 13 K HN 8.260 - 13 K CA 56.039 - 13 K HA 4.310 - 13 K CB 32.639 - 13 K CG 24.939 - 14 K N 122.000 - 14 K HN 8.130 - 14 K CA 56.339 - 14 K HA 4.270 - 14 K CB 33.039 - 14 K CG 24.739 - 15 A N 125.200 - 15 A HN 8.330 - 15 A CA 51.639 - 15 A HA 4.520 - 15 A CB 20.139 - 16 K N 121.400 - 16 K HN 8.350 - 16 K HA 4.730 - 16 K CB 35.039 - 16 K CG 24.939 - 17 K N 125.800 - 17 K HN 9.190 - 17 K CA 55.939 - 17 K HA 5.410 - 17 K CB 33.139 - 17 K CG 25.239 - 18 V N 118.600 - 18 V HN 8.760 - 18 V CA 59.239 - 18 V HA 5.050 - 18 V CB 35.739 - 19 R N 123.200 - 19 R HN 8.050 - 19 R CA 54.439 - 19 R HA 4.900 - 19 R CB 33.039 - 19 R CG 28.439 - 20 F N 122.800 - 20 F HN 8.840 - 20 F CA 57.639 - 20 F HA 5.430 - 20 F CB 42.339 - 21 Y N 119.900 - 21 Y HN 9.480 - 21 Y CA 58.139 - 21 Y HA 4.610 - 21 Y CB 40.639 - 22 R N 121.100 - 22 R HN 9.340 - 22 R HA 4.780 - 22 R CB 34.539 - 23 N N 123.800 - 23 N HN 8.500 - 23 N HA 4.730 - 23 N CB 38.939 - 24 G N 111.800 - 24 G HN 9.100 - 24 G CA 45.939 - 24 G HA2 3.140 - 24 G HA3 4.190 - 25 D N 121.200 - 25 D HN 8.210 - 25 D HA 4.800 - 25 D CB 42.439 - 26 R N 122.800 - 26 R HN 8.460 - 26 R CA 56.839 - 26 R HA 3.910 - 26 R CB 30.139 - 26 R CG 26.239 - 27 Y N 118.100 - 27 Y HN 8.390 - 27 Y CA 58.339 - 27 Y HA 4.630 - 27 Y CB 39.139 - 28 F N 121.700 - 28 F HN 7.630 - 28 F HA 4.790 - 28 F CB 39.539 - 29 K N 128.400 - 29 K HN 8.690 - 29 K CA 55.739 - 29 K HA 4.410 - 29 K CB 30.739 - 29 K CG 23.939 - 30 G CA 43.939 - 30 G HA2 3.450 - 30 G HA3 2.850 - 31 I N 117.700 - 31 I HN 8.400 - 31 I CA 58.939 - 31 I HA 4.580 - 31 I CB 42.539 - 32 V N 128.000 - 32 V HN 8.650 - 32 V CA 62.439 - 32 V HA 4.550 - 32 V CB 31.939 - 33 Y N 132.000 - 33 Y HN 9.590 - 33 Y HA 4.820 - 33 Y CB 44.439 - 34 A N 123.600 - 34 A HN 8.250 - 34 A CA 50.539 - 34 A HA 5.060 - 34 A CB 18.539 - 35 V N 122.800 - 35 V HN 9.550 - 35 V CA 63.039 - 35 V HA 4.410 - 35 V CB 33.339 - 36 S N 118.500 - 36 S HN 7.350 - 36 S CA 56.739 - 36 S HA 4.950 - 36 S CB 65.839 - 37 S CA 60.339 - 37 S HA 4.620 - 37 S CB 62.939 - 38 D N 118.300 - 38 D HN 8.040 - 38 D CA 55.539 - 38 D HA 4.430 - 38 D CB 40.839 - 39 R N 118.100 - 39 R HN 7.130 - 39 R CA 57.239 - 39 R HA 3.960 - 39 R CB 31.839 - 39 R CG 27.139 - 40 F N 116.200 - 40 F HN 7.730 - 40 F CA 55.939 - 40 F HA 4.870 - 40 F CB 40.739 - 41 R N 121.000 - 41 R HN 8.940 - 41 R CA 57.339 - 41 R HA 4.300 - 41 R CB 29.939 - 41 R CG 27.139 - 42 S N 109.500 - 42 S HN 7.600 - 42 S HA 4.760 - 42 S CB 66.239 - 43 F N 123.900 - 43 F HN 9.280 - 43 F CA 61.239 - 43 F HA 4.250 - 43 F CB 39.239 - 44 D N 116.300 - 44 D HN 8.410 - 44 D CA 57.339 - 44 D HA 4.160 - 44 D CB 40.239 - 45 A N 123.200 - 45 A HN 7.950 - 45 A CA 54.839 - 45 A HA 4.250 - 45 A CB 18.539 - 46 L N 121.700 - 46 L HN 7.240 - 46 L CA 57.939 - 46 L HA 3.510 - 46 L CB 40.039 - 46 L CG 26.439 - 47 L N 117.900 - 47 L HN 7.810 - 47 L CA 58.539 - 47 L HA 3.380 - 47 L CB 39.839 - 47 L CG 25.939 - 48 A N 121.400 - 48 A HN 8.060 - 48 A CA 55.039 - 48 A HA 4.080 - 48 A CB 17.939 - 49 D N 121.800 - 49 D HN 7.690 - 49 D CA 58.139 - 49 D HA 4.400 - 49 D CB 43.939 - 50 L N 120.200 - 50 L HN 8.430 - 50 L CA 57.339 - 50 L HA 3.940 - 50 L CB 41.939 - 50 L CG 26.239 - 51 T N 117.000 - 51 T HN 8.240 - 51 T CA 67.539 - 51 T HA 3.660 - 51 T CB 68.839 - 52 R N 120.300 - 52 R HN 7.290 - 52 R CA 59.339 - 52 R HA 4.100 - 52 R CG 27.439 - 53 S N 115.100 - 53 S HN 8.490 - 53 S CA 61.439 - 53 S HA 4.250 - 53 S CB 63.539 - 54 L N 118.000 - 54 L HN 8.470 - 54 L CA 54.639 - 54 L HA 4.270 - 54 L CB 42.939 - 55 S N 112.400 - 55 S HN 6.880 - 55 S CA 60.239 - 55 S HA 4.080 - 55 S CB 63.839 - 56 D N 125.600 - 56 D HN 8.540 - 56 D CA 54.139 - 56 D HA 4.520 - 56 D CB 41.739 - 57 N N 120.200 - 57 N HN 8.680 - 57 N CA 55.339 - 57 N HA 4.350 - 57 N CB 38.239 - 58 I N 117.800 - 58 I HN 8.050 - 58 I CA 62.439 - 58 I HA 4.010 - 58 I CB 38.339 - 59 N N 117.200 - 59 N HN 8.620 - 59 N HA 4.790 - 59 N CB 39.839 - 60 L N 118.200 - 60 L HN 8.240 - 60 L CA 52.839 - 60 L HA 4.990 - 60 L CB 42.439 - 60 L CG 26.639 - 61 P CA 65.439 - 61 P HA 4.410 - 61 P CB 31.739 - 61 P CG 27.639 - 62 Q N 115.300 - 62 Q HN 7.870 - 62 Q HA 4.720 - 62 Q CB 28.739 - 62 Q CG 34.239 - 63 G N 105.700 - 63 G HN 7.670 - 63 G CA 44.939 - 63 G HA2 3.890 - 63 G HA3 4.020 - 64 V N 120.400 - 64 V HN 8.440 - 64 V CA 63.839 - 64 V HA 3.590 - 64 V CB 30.139 - 65 R N 125.400 - 65 R HN 8.240 - 65 R CA 55.839 - 65 R HA 4.190 - 65 R CB 33.339 - 65 R CG 27.439 - 66 Y N 115.600 - 66 Y HN 8.250 - 66 Y HA 4.720 - 66 Y CB 43.539 - 67 I N 121.700 - 67 I HN 9.320 - 67 I HA 4.850 - 67 I CB 40.339 - 68 Y N 125.500 - 68 Y HN 9.660 - 68 Y CA 57.339 - 68 Y HA 5.520 - 68 Y CB 44.239 - 69 T N 109.300 - 69 T HN 8.600 - 69 T CA 62.939 - 69 T HA 4.610 - 70 I N 119.100 - 70 I HN 8.220 - 70 I CA 60.739 - 70 I HA 4.010 - 70 I CB 38.839 - 71 D N 115.500 - 71 D HN 7.560 - 71 D CA 51.839 - 71 D HA 4.620 - 71 D CB 40.939 - 72 G N 112.400 - 72 G HN 7.950 - 72 G CA 44.139 - 72 G HA2 2.220 - 72 G HA3 2.350 - 73 S N 114.700 - 73 S HN 7.750 - 73 S CA 60.739 - 73 S HA 3.930 - 73 S CB 63.539 - 74 R N 119.400 - 74 R HN 7.620 - 74 R CA 55.339 - 74 R HA 4.670 - 74 R CB 33.739 - 74 R CG 27.139 - 75 K N 121.100 - 75 K HN 8.290 - 75 K HA 4.730 - 75 K CB 33.739 - 75 K CG 24.639 - 76 I N 125.800 - 76 I HN 8.890 - 76 I CA 58.339 - 76 I HA 4.100 - 76 I CB 36.939 - 77 G N 112.400 - 77 G HN 8.830 - 77 G CA 44.339 - 77 G HA2 3.400 - 77 G HA3 4.130 - 78 S N 112.000 - 78 S HN 6.870 - 78 S CA 56.539 - 78 S HA 3.860 - 78 S CB 65.139 - 79 M N 121.000 - 79 M HN 9.180 - 79 M CA 58.539 - 79 M HA 3.950 - 79 M CB 32.839 - 79 M CG 33.139 - 80 D N 117.100 - 80 D HN 8.140 - 80 D CA 56.239 - 80 D HA 4.310 - 80 D CB 40.439 - 81 E N 115.300 - 81 E HN 7.000 - 81 E CA 56.439 - 81 E HA 4.080 - 81 E CB 31.739 - 81 E CG 37.239 - 82 L N 118.000 - 82 L HN 6.920 - 82 L CA 54.439 - 82 L HA 4.150 - 82 L CB 41.939 - 82 L CG 25.939 - 83 E N 123.000 - 83 E HN 8.590 - 83 E CA 54.939 - 83 E HA 4.560 - 83 E CB 32.839 - 83 E CG 36.439 - 84 E N 121.500 - 84 E HN 8.570 - 84 E CA 57.239 - 84 E HA 4.060 - 84 E CB 30.039 - 84 E CG 35.239 - 85 G N 114.700 - 85 G HN 9.430 - 85 G CA 45.539 - 85 G HA2 3.440 - 85 G HA3 4.140 - 86 E N 120.900 - 86 E HN 7.980 - 86 E CA 55.339 - 86 E HA 4.620 - 86 E CB 31.239 - 86 E CG 37.039 - 87 S N 113.600 - 87 S HN 8.070 - 87 S CA 57.339 - 87 S HA 5.610 - 87 S CB 66.139 - 88 Y N 118.800 - 88 Y HN 8.920 - 88 Y CA 57.239 - 88 Y HA 4.990 - 88 Y CB 43.539 - 89 V N 121.400 - 89 V HN 9.760 - 89 V CA 62.139 - 89 V HA 4.200 - 89 V CB 34.939 - 90 C N 125.900 - 90 C HN 8.800 - 90 C CA 59.139 - 90 C HA 5.010 - 90 C CB 30.039 - 91 S N 116.000 - 91 S HN 9.460 - 91 S CA 56.439 - 91 S HA 5.280 - 91 S CB 66.739 - 92 S N 125.600 - 92 S HN 10.260 - 92 S CB 65.439 - 93 D N 118.900 - 93 D HN 8.260 - 93 D CA 53.339 - 93 D HA 4.930 - 93 D CB 43.439 - 94 N CB 37.439 - 95 F N 120.900 - 95 F HN 7.880 - 95 F CA 56.639 - 95 F HA 4.650 - 95 F CB 38.339 - 96 F N 126.700 - 96 F HN 8.160 - 96 F CA 59.039 - 96 F HA 3.750 - 96 F CB 39.639 - 99 V N 121.800 - 99 V HN 6.750 - 99 V CA 59.039 - 99 V HA 4.160 - 99 V CB 34.239 - 100 E N 123.000 - 100 E HN 8.400 - 100 E CA 55.139 - 100 E HA 4.350 - 100 E CB 27.139 - 100 E CG 36.239 - 101 Y N 123.500 - 101 Y HN 7.650 - 101 Y CA 61.539 - 101 Y HA 3.920 - 101 Y CB 38.939 - 102 T N 105.500 - 102 T HN 7.880 - 102 T CA 61.739 - 102 T HA 4.220 - 102 T CB 69.139 - 103 K N 124.000 - 103 K HN 7.490 - 103 K CA 57.339 - 103 K HA 4.140 - 103 K CB 32.839 - 103 K CG 24.539 - 104 N N 119.000 - 104 N HN 8.780 - 104 N CA 54.239 - 104 N HA 4.540 - 104 N CB 38.139 - 105 V N 120.300 - 105 V HN 7.860 - 105 V CA 62.239 - 105 V HA 4.080 - 105 V CB 32.939 - 106 N N 127.200 - 106 N HN 8.680 - 106 N CA 51.239 - 106 N HA 4.860 - 106 N CB 38.739 - 107 P CA 63.839 - 107 P HA 4.460 - 107 P 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a/train_model/shifts/5484.tab +++ /dev/null @@ -1,737 +0,0 @@ - -DATA SEQUENCE MLITKIVGHI DDYESSDKKV DWLEVEWEDL NKRILRKETE NGTDIAIKLE -DATA SEQUENCE NSGTLRYGDV LYESDDTLIA IRTKLEKVYV IKPQTMQEMG KMAFEIGNRH -DATA SEQUENCE TMCIIEDDEI LVRYDKTLEK LIDEVGVSYE QSERRFKEPF KYRGHQH - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M C 170.692 - 1 M CA 55.477 - 1 M CB 33.163 - 3 I C 175.456 - 3 I HN 9.612 - 3 I CA 58.199 - 3 I CB 38.094 - 3 I N 129.769 - 4 T C 174.198 - 4 T HN 9.101 - 4 T CA 60.889 - 4 T CB 70.620 - 4 T N 115.755 - 5 K C 174.300 - 5 K HN 7.612 - 5 K CA 55.425 - 5 K CB 35.031 - 5 K N 120.666 - 6 I C 177.307 - 6 I HN 8.601 - 6 I CA 60.897 - 6 I CB 37.609 - 6 I N 121.800 - 7 V C 176.110 - 7 V HN 8.444 - 7 V CA 62.857 - 7 V CB 32.435 - 7 V N 121.118 - 8 G C 170.823 - 8 G HN 7.644 - 8 G CA 45.530 - 8 G N 107.409 - 9 H C 175.800 - 9 H HN 9.142 - 9 H CA 56.984 - 9 H CB 32.959 - 9 H N 123.529 - 10 I C 176.385 - 10 I HN 8.673 - 10 I CA 62.611 - 10 I CB 38.259 - 10 I N 127.390 - 11 D C 177.683 - 11 D HN 9.697 - 11 D CA 56.656 - 11 D CB 40.429 - 11 D N 125.715 - 12 D C 176.575 - 12 D HN 8.515 - 12 D CA 55.484 - 12 D CB 40.693 - 12 D N 118.860 - 18 K C 175.732 - 18 K HN 7.941 - 18 K CA 56.814 - 18 K CB 33.385 - 18 K N 120.424 - 19 K C 175.183 - 19 K HN 8.044 - 19 K CA 56.100 - 19 K CB 32.739 - 19 K N 123.245 - 20 V C 175.042 - 20 V HN 8.265 - 20 V CA 62.702 - 20 V CB 32.619 - 20 V N 124.017 - 21 D C 174.578 - 21 D HN 9.059 - 21 D CA 52.014 - 21 D CB 41.615 - 21 D N 130.876 - 22 W C 175.582 - 22 W HN 8.026 - 22 W CA 57.450 - 22 W CB 30.823 - 22 W N 123.431 - 23 L C 174.476 - 23 L HN 9.528 - 23 L CA 53.644 - 23 L CB 42.837 - 23 L N 125.710 - 24 E C 176.172 - 24 E HN 9.218 - 24 E CA 55.351 - 24 E CB 30.559 - 24 E N 127.043 - 25 V C 175.422 - 25 V HN 8.593 - 25 V CA 58.536 - 25 V CB 33.146 - 25 V N 117.672 - 26 E C 179.017 - 26 E HN 9.017 - 26 E CA 55.094 - 26 E CB 29.847 - 26 E N 119.245 - 27 W C 179.597 - 27 W HN 10.070 - 27 W CA 60.049 - 27 W CB 29.799 - 27 W N 126.020 - 28 E C 178.059 - 28 E HN 10.014 - 28 E CA 59.990 - 28 E CB 28.815 - 28 E N 116.810 - 29 D C 177.466 - 29 D HN 8.048 - 29 D CA 56.367 - 29 D CB 40.818 - 29 D N 118.593 - 30 L C 177.169 - 30 L HN 7.531 - 30 L CA 56.603 - 30 L CB 39.900 - 30 L N 115.812 - 32 K C 175.700 - 32 K HN 7.631 - 32 K CA 56.876 - 32 K CB 34.541 - 32 K N 119.902 - 33 R C 174.690 - 33 R HN 8.645 - 33 R CA 56.413 - 33 R CB 31.416 - 33 R N 117.184 - 34 I C 175.296 - 34 I HN 7.248 - 34 I CA 59.553 - 34 I CB 40.577 - 34 I N 118.285 - 35 L C 174.323 - 35 L HN 8.498 - 35 L CA 55.006 - 35 L CB 46.027 - 35 L N 126.353 - 36 R C 174.883 - 36 R HN 8.572 - 36 R CA 55.545 - 36 R CB 31.769 - 36 R N 125.822 - 37 K C 173.113 - 37 K HN 9.053 - 37 K CA 55.384 - 37 K CB 36.881 - 37 K N 127.540 - 38 E C 178.225 - 38 E HN 8.059 - 38 E CA 54.751 - 38 E CB 31.923 - 38 E N 120.056 - 39 T C 176.882 - 39 T HN 9.083 - 39 T CA 61.699 - 39 T CB 70.097 - 39 T N 114.487 - 40 E C 178.381 - 40 E HN 9.314 - 40 E CA 59.536 - 40 E CB 29.465 - 40 E N 122.404 - 41 N C 175.991 - 41 N HN 9.207 - 41 N CA 53.376 - 41 N CB 37.984 - 41 N N 116.410 - 42 G C 174.219 - 42 G HN 8.239 - 42 G CA 45.615 - 42 G N 109.708 - 43 T C 173.544 - 43 T HN 8.511 - 43 T CA 63.285 - 43 T CB 68.307 - 43 T N 121.683 - 44 D C 173.965 - 44 D HN 8.817 - 44 D CA 55.102 - 44 D CB 41.515 - 44 D N 129.344 - 45 I C 173.007 - 45 I HN 8.522 - 45 I CA 58.348 - 45 I CB 37.840 - 45 I N 128.560 - 46 A C 175.143 - 46 A HN 8.513 - 46 A CA 50.214 - 46 A CB 19.848 - 46 A N 130.261 - 47 I C 175.872 - 47 I HN 9.323 - 47 I CA 60.581 - 47 I CB 39.693 - 47 I N 123.732 - 48 K C 174.954 - 48 K HN 8.620 - 48 K CA 55.730 - 48 K CB 33.456 - 48 K N 130.069 - 49 L C 178.218 - 49 L HN 8.710 - 49 L CA 55.175 - 49 L CB 41.734 - 49 L N 124.177 - 55 L C 175.546 - 55 L HN 8.288 - 55 L CA 55.497 - 55 L CB 43.689 - 55 L N 122.697 - 56 R C 175.321 - 56 R HN 9.047 - 56 R CA 54.195 - 56 R CB 32.610 - 56 R N 121.694 - 57 Y C 177.393 - 57 Y HN 8.932 - 57 Y CA 60.898 - 57 Y CB 39.170 - 57 Y N 121.814 - 58 G C 172.820 - 58 G HN 9.110 - 58 G CA 45.309 - 58 G N 120.173 - 59 D C 175.658 - 59 D HN 8.210 - 59 D CA 56.708 - 59 D CB 41.469 - 59 D N 122.865 - 60 V C 175.503 - 60 V HN 8.729 - 60 V CA 62.092 - 60 V CB 31.980 - 60 V N 120.908 - 61 L C 174.821 - 61 L HN 9.157 - 61 L CA 54.837 - 61 L CB 42.551 - 61 L N 125.938 - 62 Y C 171.581 - 62 Y HN 7.431 - 62 Y CA 57.873 - 62 Y CB 42.269 - 62 Y N 116.597 - 63 E C 173.398 - 63 E HN 7.955 - 63 E CA 54.787 - 63 E CB 31.980 - 63 E N 128.440 - 64 S C 174.119 - 64 S HN 8.936 - 64 S CA 55.979 - 64 S CB 65.815 - 64 S N 122.933 - 65 D C 176.554 - 65 D CA 57.688 - 65 D CB 40.351 - 66 D C 176.036 - 66 D HN 8.162 - 66 D CA 53.798 - 66 D CB 43.106 - 66 D N 114.086 - 67 T C 171.431 - 67 T HN 7.607 - 67 T CA 62.152 - 67 T CB 72.629 - 67 T N 116.780 - 68 L C 175.386 - 68 L HN 8.751 - 68 L CA 53.454 - 68 L CB 44.903 - 68 L N 124.797 - 69 I C 174.855 - 69 I HN 8.636 - 69 I CA 60.743 - 69 I CB 39.345 - 69 I N 121.830 - 70 A C 174.288 - 70 A HN 7.571 - 70 A CA 49.401 - 70 A CB 23.169 - 70 A N 130.524 - 71 I C 174.230 - 71 I HN 8.653 - 71 I CA 59.186 - 71 I CB 40.698 - 71 I N 119.295 - 72 R C 173.391 - 72 R HN 9.040 - 72 R CA 54.565 - 72 R CB 32.237 - 72 R N 121.670 - 73 T C 175.120 - 73 T HN 6.891 - 73 T CA 59.092 - 73 T CB 70.386 - 73 T N 108.535 - 74 K C 174.786 - 74 K HN 7.754 - 74 K CA 56.068 - 74 K CB 33.542 - 74 K N 118.750 - 75 L C 176.212 - 75 L HN 8.417 - 75 L CA 55.703 - 75 L CB 41.978 - 75 L N 123.331 - 76 E C 174.659 - 76 E HN 8.695 - 76 E CA 55.015 - 76 E CB 33.668 - 76 E N 126.160 - 77 K C 177.462 - 77 K HN 8.602 - 77 K CA 57.249 - 77 K CB 32.501 - 77 K N 121.289 - 78 V C 177.123 - 78 V HN 8.806 - 78 V CA 59.612 - 78 V CB 35.521 - 78 V N 119.088 - 79 Y C 174.687 - 79 Y HN 8.899 - 79 Y CA 57.831 - 79 Y CB 39.831 - 79 Y N 116.897 - 80 V C 175.721 - 80 V HN 9.172 - 80 V CA 61.462 - 80 V CB 31.541 - 80 V N 122.247 - 81 I C 175.882 - 81 I HN 9.668 - 81 I CA 61.605 - 81 I CB 38.617 - 81 I N 129.563 - 82 K C 173.283 - 82 K HN 8.691 - 82 K CA 54.078 - 82 K CB 32.609 - 82 K N 127.224 - 83 P C 176.374 - 83 P CA 62.629 - 83 P CB 32.501 - 84 Q C 176.045 - 84 Q HN 9.667 - 84 Q CA 56.180 - 84 Q CB 30.729 - 84 Q N 120.205 - 85 T C 174.731 - 85 T HN 7.395 - 85 T CA 58.346 - 85 T CB 72.637 - 85 T N 107.145 - 86 M C 178.116 - 86 M HN 9.235 - 86 M CA 58.747 - 86 M CB 33.719 - 86 M N 123.086 - 87 Q C 178.033 - 87 Q HN 8.802 - 87 Q CA 59.541 - 87 Q CB 28.897 - 87 Q N 120.659 - 88 E C 178.000 - 88 E HN 8.024 - 88 E CA 59.799 - 88 E CB 31.019 - 88 E N 119.120 - 89 M C 177.426 - 89 M HN 8.095 - 89 M CA 58.283 - 89 M CB 31.551 - 89 M N 118.250 - 90 G C 174.819 - 90 G HN 8.719 - 90 G CA 47.698 - 90 G N 105.925 - 91 K C 179.124 - 91 K HN 8.900 - 91 K CA 60.517 - 91 K CB 32.468 - 91 K N 121.444 - 92 M C 178.237 - 92 M HN 8.431 - 92 M CA 57.202 - 92 M CB 34.974 - 92 M N 117.199 - 93 A C 179.770 - 93 A HN 8.711 - 93 A CA 56.768 - 93 A CB 19.889 - 93 A N 121.300 - 94 F C 179.500 - 94 F HN 8.833 - 94 F CA 61.618 - 94 F CB 39.596 - 94 F N 118.603 - 95 E C 180.238 - 95 E HN 8.058 - 95 E CA 58.416 - 95 E CB 28.759 - 95 E N 118.190 - 96 I C 178.334 - 96 I HN 8.220 - 96 I CA 65.468 - 96 I CB 37.534 - 96 I N 120.433 - 97 G C 176.370 - 97 G HN 8.737 - 97 G CA 47.951 - 97 G N 109.733 - 98 N C 175.803 - 98 N HN 8.355 - 98 N CA 55.602 - 98 N CB 39.118 - 98 N N 120.756 - 99 R C 175.710 - 99 R HN 7.127 - 99 R CA 55.278 - 99 R CB 30.013 - 99 R N 116.267 - 100 H C 173.990 - 100 H HN 8.227 - 100 H CA 55.863 - 100 H CB 26.223 - 100 H N 116.772 - 101 T C 172.755 - 101 T HN 7.674 - 101 T CA 62.831 - 101 T CB 70.792 - 101 T N 117.725 - 102 M C 175.328 - 102 M HN 8.403 - 102 M CA 56.527 - 102 M CB 33.056 - 102 M N 124.546 - 103 C C 172.100 - 103 C HN 7.328 - 103 C CA 55.784 - 103 C CB 32.039 - 103 C N 115.171 - 104 I C 174.405 - 104 I HN 8.660 - 104 I CA 59.826 - 104 I CB 40.698 - 104 I N 119.896 - 105 I C 175.171 - 105 I HN 8.719 - 105 I CA 60.597 - 105 I CB 37.733 - 105 I N 128.016 - 106 E C 174.837 - 106 E HN 8.629 - 106 E CA 55.129 - 106 E CB 31.568 - 106 E N 129.243 - 109 E C 174.435 - 109 E HN 7.670 - 109 E CA 54.627 - 109 E CB 33.220 - 109 E N 116.622 - 110 I C 174.347 - 110 I HN 8.769 - 110 I CA 60.487 - 110 I CB 40.704 - 110 I N 119.257 - 111 L C 176.344 - 111 L HN 9.319 - 111 L CA 53.868 - 111 L CB 44.247 - 111 L N 128.187 - 112 V C 175.000 - 112 V HN 8.413 - 112 V CA 58.967 - 112 V CB 35.634 - 112 V N 116.357 - 113 R C 176.445 - 113 R HN 9.083 - 113 R CA 59.028 - 113 R CB 29.889 - 113 R N 123.700 - 114 Y C 174.455 - 114 Y HN 8.037 - 114 Y CA 60.065 - 114 Y CB 38.546 - 114 Y N 122.009 - 115 D C 174.600 - 115 D HN 6.022 - 115 D CA 53.363 - 115 D CB 41.723 - 115 D N 126.502 - 116 K C 178.912 - 116 K CA 58.797 - 116 K CB 32.055 - 117 T C 176.625 - 117 T HN 8.549 - 117 T CA 64.986 - 117 T CB 69.162 - 117 T N 112.337 - 118 L C 177.969 - 118 L HN 8.116 - 118 L CA 55.760 - 118 L CB 42.279 - 118 L N 122.153 - 119 E C 177.223 - 119 E HN 7.624 - 119 E CA 60.793 - 119 E CB 29.029 - 119 E N 119.675 - 120 K C 178.646 - 120 K HN 7.674 - 120 K CA 58.850 - 120 K CB 31.871 - 120 K N 115.574 - 121 L C 177.953 - 121 L HN 7.108 - 121 L CA 57.348 - 121 L CB 41.628 - 121 L N 120.694 - 122 I C 179.181 - 122 I HN 7.956 - 122 I CA 65.685 - 122 I CB 37.557 - 122 I N 119.576 - 123 D C 178.707 - 123 D HN 8.297 - 123 D CA 57.136 - 123 D CB 40.807 - 123 D N 119.160 - 124 E C 178.935 - 124 E HN 7.956 - 124 E CA 59.257 - 124 E CB 29.357 - 124 E N 120.796 - 125 V C 177.585 - 125 V HN 8.091 - 125 V CA 65.123 - 125 V CB 31.485 - 125 V N 119.663 - 126 G C 174.394 - 126 G HN 8.336 - 126 G CA 46.128 - 126 G N 108.507 - 127 V C 174.486 - 127 V HN 6.850 - 127 V CA 59.935 - 127 V CB 33.387 - 127 V N 116.658 - 128 S C 173.134 - 128 S HN 8.771 - 128 S CA 59.613 - 128 S CB 64.152 - 128 S N 121.458 - 129 Y C 173.181 - 129 Y HN 8.269 - 129 Y CA 56.052 - 129 Y CB 41.785 - 129 Y N 119.187 - 130 E C 175.012 - 130 E HN 8.878 - 130 E CA 54.274 - 130 E CB 33.600 - 130 E N 118.053 - 131 Q C 175.520 - 131 Q HN 9.096 - 131 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-27 0.917192923673 W -28 0.918901594855 E -29 0.896297010069 D -30 0.841482596233 L -32 0.766989300908 K -33 0.787457359474 R -34 0.824777259582 I -35 0.852034365311 L -36 0.862020489918 R -37 0.869570449186 K -38 0.865728998772 E -39 0.84949538184 T -40 0.819207280301 E -41 0.770839974052 N -42 0.768353396956 G -43 0.801405626459 T -44 0.865479351854 D -45 0.891422851396 I -46 0.869511235715 A -47 0.814135816226 I -48 0.73998177384 K -49 0.65941721133 L -55 0.760378991957 L -56 0.799971541734 R -57 0.833557696559 Y -58 0.839522329294 G -59 0.836239226111 D -60 0.828888094744 V -61 0.847400347807 L -62 0.872885999798 Y -63 0.895438347789 E -64 0.89945857004 S -65 0.898438298033 D -66 0.888372751839 D -67 0.873157448798 T -68 0.871919851978 L -69 0.877828854523 I -70 0.900688825946 A -71 0.901102019559 I -72 0.89519906306 R -73 0.856037553746 T -74 0.821132401578 K -75 0.781322078492 L -76 0.794949829147 E -77 0.807441582325 K -78 0.837139128213 V -79 0.808767573319 Y -80 0.782113868791 V -81 0.751395810392 I -82 0.730347502874 K -83 0.753157948281 P -84 0.792795317626 Q -85 0.861903870617 T -86 0.886756323523 M -87 0.893526479938 Q -88 0.882770768278 E -89 0.874574610354 M -90 0.872435875837 G -91 0.885337666332 K -92 0.898926177288 M -93 0.913692668764 A -94 0.917021656647 F -95 0.914103811718 E -96 0.894243156028 I -97 0.868306827543 G -98 0.831111663629 N -99 0.816928200591 R -100 0.791160784508 H -101 0.812635077403 T -102 0.828946573071 M -103 0.872994927929 C -104 0.859767006179 I -105 0.839508054647 I -106 0.824268194149 E -109 0.866516874243 E -110 0.867605793811 I -111 0.870884335836 L -112 0.871979293067 V -113 0.865300504342 R -114 0.864303992249 Y -115 0.872718471684 D -116 0.868786035969 K -117 0.863409009083 T -118 0.855369874459 L -119 0.872679320731 E -120 0.886323608152 K -121 0.903174936977 L -122 0.913802060612 I -123 0.916891092984 D -124 0.885765340675 E -125 0.854229489834 V -126 0.824345538596 G -127 0.838708699011 V -128 0.849718179639 S -129 0.866203621784 Y -130 0.848208018285 E -131 0.804434388894 Q -132 0.803848835678 S -133 0.811290066207 E -134 0.85875805975 R -135 0.829171757155 R -136 0.803636023703 F -137 0.773089557607 K - -pH -6.50 diff --git a/train_model/shifts/5485.tab b/train_model/shifts/5485.tab deleted file mode 100644 index f57cb8b..0000000 --- a/train_model/shifts/5485.tab +++ /dev/null @@ -1,528 +0,0 @@ -REMARK SHIFT outlier: 91 S HA, SPARTA prediction error 1.34174 ppm -REMARK SHIFT outlier: 65 G H, SPARTA prediction error -2.45453 ppm - -DATA SEQUENCE VDFAFELRKA QDTGKIVMGA RKSIQYAKMG GAKLIIVARN ARPDIKEDIE -DATA SEQUENCE YYARLSGIPV YEFEGTSVEL GTLLGRPHTV SALAVVDPGE SRILALGGKE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 D N 126.151 - 2 D HN 9.039 - 2 D CA 53.283 - 2 D HA 4.737 - 2 D CB 41.294 - 3 F N 126.588 - 3 F HN 8.588 - 3 F CA 62.855 - 3 F HA 3.679 - 3 F CB 39.624 - 4 A N 119.250 - 4 A HN 8.396 - 4 A CA 55.482 - 4 A HA 3.634 - 4 A CB 18.764 - 5 F N 118.034 - 5 F HN 7.911 - 5 F CA 61.116 - 5 F HA 4.019 - 5 F CB 39.537 - 6 E N 116.180 - 6 E HN 8.389 - 6 E CA 57.244 - 6 E HA 4.213 - 6 E CB 28.223 - 7 L N 121.989 - 7 L HN 8.643 - 7 L CA 57.679 - 7 L HA 3.606 - 7 L CB 40.433 - 8 R N 118.114 - 8 R HN 7.474 - 8 R CA 58.913 - 8 R HA 3.846 - 8 R CB 29.043 - 9 K N 118.491 - 9 K HN 7.630 - 9 K CA 58.476 - 9 K HA 4.015 - 9 K CB 31.002 - 10 A N 127.107 - 10 A HN 8.559 - 10 A CA 55.120 - 10 A HA 3.900 - 10 A CB 17.096 - 11 Q N 117.518 - 11 Q HN 8.128 - 11 Q CA 58.971 - 11 Q HA 3.718 - 11 Q CB 28.768 - 12 D N 115.666 - 12 D HN 8.101 - 12 D CA 56.652 - 12 D HA 4.476 - 12 D CB 41.510 - 13 T N 105.493 - 13 T HN 7.856 - 13 T CA 61.942 - 13 T HA 4.695 - 13 T CB 71.873 - 14 G N 115.130 - 14 G HN 7.856 - 14 G CA 43.879 - 14 G HA3 4.224 - 14 G HA2 3.507 - 15 K N 123.145 - 15 K HN 9.292 - 15 K CA 56.135 - 15 K HA 4.774 - 15 K CB 35.162 - 16 I N 124.897 - 16 I HN 8.799 - 16 I CA 58.585 - 16 I HA 4.983 - 16 I CB 40.481 - 17 V N 122.071 - 17 V HN 8.744 - 17 V CA 60.699 - 17 V HA 4.436 - 17 V CB 34.081 - 18 M N 123.767 - 18 M HN 8.905 - 18 M CA 56.125 - 18 M HA 4.437 - 18 M CB 35.747 - 19 G N 109.853 - 19 G HN 8.376 - 19 G CA 44.866 - 19 G HA3 4.878 - 19 G HA2 4.188 - 20 A N 128.655 - 20 A HN 9.593 - 20 A CA 56.438 - 20 A HA 3.815 - 20 A CB 19.057 - 21 R N 117.445 - 21 R HN 8.775 - 21 R CA 60.158 - 21 R HA 3.890 - 21 R CB 29.055 - 22 K N 118.188 - 22 K HN 8.471 - 22 K CA 58.858 - 22 K HA 4.035 - 22 K CB 32.339 - 23 S N 116.330 - 23 S HN 8.004 - 23 S CA 64.946 - 23 S HA 3.953 - 23 S CB 62.592 - 24 I N 121.602 - 24 I HN 8.331 - 24 I CA 66.044 - 24 I HA 3.448 - 24 I CB 37.746 - 25 Q N 119.056 - 25 Q HN 7.510 - 25 Q CA 59.314 - 25 Q HA 3.776 - 25 Q CB 27.807 - 26 Y N 117.068 - 26 Y HN 8.197 - 26 Y CA 62.451 - 26 Y HA 4.003 - 26 Y CB 37.907 - 27 A N 121.913 - 27 A HN 8.253 - 27 A CA 55.032 - 27 A HA 3.894 - 27 A CB 17.926 - 28 K N 116.751 - 28 K HN 8.287 - 28 K CA 59.564 - 28 K HA 3.828 - 28 K CB 33.208 - 29 M N 113.095 - 29 M HN 7.828 - 29 M CA 55.316 - 29 M HA 4.419 - 29 M CB 32.828 - 30 G N 108.885 - 30 G HN 7.995 - 30 G CA 45.484 - 30 G HA3 4.337 - 30 G HA2 3.793 - 31 G N 103.680 - 31 G HN 8.350 - 31 G CA 45.476 - 31 G HA3 4.039 - 31 G HA2 4.039 - 32 A N 116.904 - 32 A HN 6.902 - 32 A CA 49.970 - 32 A HA 4.619 - 32 A CB 21.389 - 33 K N 115.903 - 33 K HN 8.489 - 33 K CA 55.593 - 33 K HA 4.414 - 33 K CB 34.561 - 34 L N 116.384 - 34 L HN 7.014 - 34 L CA 55.133 - 34 L HA 4.513 - 34 L CB 45.972 - 35 I N 127.695 - 35 I HN 8.614 - 35 I CA 59.606 - 35 I HA 4.907 - 35 I CB 39.661 - 36 I N 127.190 - 36 I HN 9.015 - 36 I CA 59.486 - 36 I HA 5.489 - 36 I CB 40.705 - 37 V N 122.098 - 37 V HN 8.575 - 37 V CA 58.721 - 37 V HA 4.953 - 37 V CB 35.423 - 38 A N 126.976 - 38 A HN 8.600 - 38 A CA 52.541 - 38 A HA 4.591 - 38 A CB 18.871 - 39 R N 121.526 - 39 R HN 8.211 - 39 R CA 59.227 - 39 R HA 3.975 - 39 R CB 29.674 - 40 N N 112.114 - 40 N HN 7.701 - 40 N CA 51.540 - 40 N HA 4.919 - 40 N CB 37.072 - 41 A N 122.292 - 41 A HN 7.277 - 41 A CA 52.582 - 41 A HA 4.211 - 41 A CB 18.563 - 42 R N 122.505 - 42 R HN 8.418 - 42 R CA 55.476 - 42 R HA 4.349 - 42 R CB 31.118 - 43 P CA 66.362 - 43 P HA 4.087 - 43 P CB 31.965 - 44 D N 113.539 - 44 D HN 8.637 - 44 D CA 56.225 - 44 D HA 4.313 - 44 D CB 39.007 - 45 I N 121.329 - 45 I HN 7.148 - 45 I CA 63.677 - 45 I HA 3.872 - 45 I CB 37.361 - 46 K N 118.238 - 46 K HN 7.761 - 46 K CA 61.034 - 46 K HA 3.650 - 46 K CB 32.427 - 47 E N 116.790 - 47 E HN 8.185 - 47 E CA 59.322 - 47 E HA 3.987 - 47 E CB 29.200 - 48 D N 121.028 - 48 D HN 7.881 - 48 D CA 57.678 - 48 D HA 4.543 - 48 D CB 40.175 - 49 I N 118.570 - 49 I HN 8.370 - 49 I CA 66.698 - 49 I HA 3.446 - 49 I CB 37.421 - 50 E N 116.656 - 50 E HN 8.269 - 50 E CA 59.984 - 50 E HA 3.871 - 50 E CB 28.822 - 51 Y N 119.333 - 51 Y HN 8.211 - 51 Y CA 61.278 - 51 Y HA 4.025 - 51 Y CB 38.374 - 52 Y N 115.828 - 52 Y HN 8.232 - 52 Y CA 62.491 - 52 Y HA 4.012 - 52 Y CB 37.414 - 53 A N 122.075 - 53 A HN 9.020 - 53 A CA 55.753 - 53 A HA 3.997 - 53 A CB 17.919 - 54 R N 117.059 - 54 R HN 7.605 - 54 R CA 59.102 - 54 R HA 4.043 - 54 R CB 29.331 - 55 L N 119.294 - 55 L HN 7.272 - 55 L CA 57.494 - 55 L HA 4.012 - 55 L CB 41.575 - 56 S N 112.387 - 56 S HN 7.901 - 56 S CA 58.136 - 56 S HA 4.479 - 56 S CB 64.431 - 57 G N 111.893 - 57 G HN 7.912 - 57 G CA 46.489 - 57 G HA3 3.995 - 57 G HA2 3.835 - 58 I N 122.864 - 58 I HN 8.207 - 58 I CA 58.260 - 58 I HA 4.369 - 58 I CB 40.788 - 59 P CA 62.896 - 59 P HA 4.399 - 59 P CB 32.126 - 60 V N 119.957 - 60 V HN 8.003 - 60 V CA 59.996 - 60 V HA 4.943 - 60 V CB 34.074 - 61 Y N 129.059 - 61 Y HN 9.253 - 61 Y CA 56.387 - 61 Y HA 4.750 - 61 Y CB 41.578 - 62 E N 129.035 - 62 E HN 7.973 - 62 E CA 54.397 - 62 E HA 4.630 - 62 E CB 29.843 - 63 F N 127.723 - 63 F HN 8.479 - 63 F CA 55.891 - 63 F HA 4.175 - 63 F CB 39.933 - 64 E N 127.392 - 64 E HN 8.376 - 64 E CA 56.567 - 64 E HA 3.813 - 64 E CB 27.998 - 65 G N 106.636 - 65 G CA 44.615 - 65 G HA3 4.091 - 65 G HA2 3.227 - 66 T N 106.437 - 66 T HN 8.379 - 66 T CA 60.625 - 66 T HA 4.499 - 66 T CB 72.597 - 67 S N 116.696 - 67 S HN 9.666 - 67 S CA 59.900 - 67 S HA 4.475 - 67 S CB 62.505 - 68 V N 125.186 - 68 V HN 7.775 - 68 V CA 65.837 - 68 V HA 3.828 - 68 V CB 31.963 - 69 E N 123.452 - 69 E HN 7.637 - 69 E CA 59.603 - 69 E HA 3.991 - 69 E CB 29.343 - 70 L N 121.104 - 70 L HN 8.974 - 70 L CA 57.613 - 70 L HA 3.796 - 70 L CB 40.307 - 71 G N 103.566 - 71 G HN 7.732 - 71 G CA 48.162 - 71 G HA3 4.120 - 71 G HA2 3.519 - 72 T N 117.946 - 72 T HN 8.134 - 72 T CA 66.791 - 72 T HA 3.985 - 72 T CB 68.232 - 73 L N 124.917 - 73 L HN 8.311 - 73 L CA 58.208 - 73 L HA 4.034 - 73 L CB 41.974 - 80 V N 122.265 - 80 V HN 7.928 - 80 V CA 62.153 - 80 V HA 4.377 - 80 V CB 35.185 - 81 S N 120.571 - 81 S HN 9.323 - 81 S CA 60.463 - 81 S HA 4.337 - 81 S CB 64.268 - 82 A N 118.709 - 82 A HN 7.271 - 82 A CA 50.548 - 82 A HA 5.212 - 82 A CB 22.335 - 83 L N 116.744 - 83 L HN 9.130 - 83 L CA 54.779 - 83 L HA 4.730 - 83 L CB 44.383 - 84 A N 120.497 - 84 A HN 8.991 - 84 A CA 49.504 - 84 A HA 5.097 - 84 A CB 21.033 - 85 V N 122.249 - 85 V HN 9.037 - 85 V CA 62.030 - 85 V HA 3.943 - 85 V CB 31.045 - 86 V N 131.503 - 86 V HN 8.286 - 86 V CA 65.182 - 86 V HA 3.797 - 86 V CB 32.344 - 87 D N 117.095 - 87 D HN 7.889 - 87 D CA 50.288 - 87 D HA 5.052 - 87 D CB 44.453 - 88 P CA 62.856 - 88 P HA 3.950 - 88 P CB 33.079 - 89 G N 113.251 - 89 G HN 9.143 - 89 G CA 46.359 - 89 G HA3 3.618 - 89 G HA2 3.618 - 90 E N 124.940 - 90 E HN 8.576 - 90 E CA 55.348 - 90 E HA 4.357 - 90 E CB 29.960 - 91 S N 114.565 - 91 S HN 7.788 - 91 S CA 58.479 - 91 S CB 66.753 - 92 R N 123.259 - 92 R HN 9.450 - 92 R CA 54.981 - 92 R HA 4.611 - 92 R CB 29.317 - 93 I N 118.059 - 93 I HN 7.565 - 93 I CA 62.197 - 93 I HA 3.601 - 93 I CB 38.930 - 94 L N 116.382 - 94 L HN 8.316 - 94 L CA 56.184 - 94 L HA 3.998 - 94 L CB 38.527 - -S2 -2 0.847931061694 D -3 0.841622292613 F -4 0.848533475642 A -5 0.854987254822 F -6 0.869021032054 E -7 0.87386527962 L -8 0.877448309548 R -9 0.879402320546 K -10 0.882723950712 A -11 0.886332713374 Q -12 0.885713975105 D -13 0.86271244103 T -14 0.858885714738 G -15 0.860016941961 K -16 0.866398752783 I -17 0.836019847542 V -18 0.824078339431 M -19 0.837697862612 G -20 0.876846710077 A -21 0.902106218238 R -22 0.910659707896 K -23 0.920233459204 S -24 0.924243259144 I -25 0.921247416117 Q -26 0.910637559978 Y -27 0.884422593788 A -28 0.840835639387 K -29 0.745221895811 M -30 0.725652778154 G -31 0.730269887055 G -32 0.808570804807 A -33 0.83545752975 K -34 0.871475818218 L -35 0.897787292661 I -36 0.915597466919 I -37 0.903316526647 V -38 0.863931887273 A -39 0.83418580036 R -40 0.789593548207 N -41 0.766951088336 A -42 0.775426168109 R -43 0.817529279949 P -44 0.872718584867 D -45 0.89325424755 I -46 0.909281297795 K -47 0.912787483773 E -48 0.919114461101 D -49 0.919499352934 I -50 0.919206687949 E -51 0.912532590799 Y -52 0.905485884808 Y -53 0.891560706265 A -54 0.863607533681 R -55 0.815016235538 L -56 0.747768717874 S -57 0.687163579736 G -58 0.699766621587 I -59 0.750589705339 P -60 0.841952233378 V -61 0.863504622678 Y -62 0.867497781214 E -63 0.852096152649 F -64 0.831977707768 E -65 0.810249606744 G -66 0.801258224936 T -67 0.816236298892 S -68 0.848888084975 V -69 0.876302977016 E -70 0.893534621741 L -71 0.89656389794 G -72 0.895054870998 T -73 0.873417882436 L -80 0.746124483819 V -81 0.808909630728 S -82 0.884852653184 A -83 0.886330093262 L -84 0.88788522631 A -85 0.86046212311 V -86 0.860541710862 V -87 0.845541244206 D -88 0.833474623081 P -89 0.79267424689 G -90 0.758253345635 E -91 0.754381917528 S -92 0.784257226769 R -93 0.823716171478 I -94 0.843137897969 L - -pH -5.60 diff --git a/train_model/shifts/5496.tab b/train_model/shifts/5496.tab deleted file mode 100644 index f374304..0000000 --- a/train_model/shifts/5496.tab +++ /dev/null @@ -1,556 +0,0 @@ -REMARK 2 G HA2 3.960 46.423 16.224 -REMARK 2 G HA3 3.960 46.423 16.224 -REMARK 2 G C 169.300 46.423 16.224 -REMARK 2 G CA 43.100 46.423 16.224 -REMARK 10 N HN 8.950 28.847 16.224 -REMARK 10 N HA 4.480 28.847 16.224 -REMARK 10 N C 175.300 28.847 16.224 -REMARK 10 N CA 54.400 28.847 16.224 -REMARK 10 N CB 37.400 28.847 16.224 -REMARK 10 N N 122.000 28.847 16.224 -REMARK 11 S HN 8.700 28.017 16.224 -REMARK 11 S HA 4.390 28.017 16.224 -REMARK 11 S C 174.800 28.017 16.224 -REMARK 11 S CA 59.800 28.017 16.224 -REMARK 11 S CB 63.200 28.017 16.224 -REMARK 11 S N 113.400 28.017 16.224 -REMARK 12 S HN 8.390 30.237 16.224 -REMARK 12 S HA 4.630 30.237 16.224 -REMARK 12 S C 173.600 30.237 16.224 -REMARK 12 S CA 59.200 30.237 16.224 -REMARK 12 S CB 64.700 30.237 16.224 -REMARK 12 S N 115.800 30.237 16.224 -REMARK 37 G HN 8.080 29.900 16.224 -REMARK 37 G HA2 3.960 29.900 16.224 -REMARK 37 G HA3 3.960 29.900 16.224 -REMARK 37 G C 174.300 29.900 16.224 -REMARK 37 G CA 46.800 29.900 16.224 -REMARK 37 G N 109.800 29.900 16.224 -REMARK 38 V HN 7.530 29.177 16.224 -REMARK 38 V HA 4.840 29.177 16.224 -REMARK 38 V CA 58.000 29.177 16.224 -REMARK 38 V CB 34.300 29.177 16.224 -REMARK 38 V N 115.000 29.177 16.224 - -DATA SEQUENCE MGMIVFVRFN SSYGFPVEVD SDTSILQLKE VVAKRQGVPA DQLRVIFAGK -DATA SEQUENCE ELPNHLTVQN CDLEQQSIVH IVQRPRRR - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 M HN 9.050 - 3 M HA 4.770 - 3 M C 173.600 - 3 M CA 54.500 - 3 M CB 35.800 - 3 M CG 31.200 - 3 M N 120.300 - 4 I HN 8.310 - 4 I HA 4.740 - 4 I C 175.800 - 4 I CA 59.600 - 4 I CB 38.500 - 4 I N 123.100 - 5 V HN 8.670 - 5 V HA 4.460 - 5 V C 173.600 - 5 V CA 59.500 - 5 V CB 34.100 - 5 V N 122.600 - 6 F HN 9.050 - 6 F HA 4.680 - 6 F C 173.800 - 6 F CA 57.200 - 6 F CB 40.700 - 6 F N 124.100 - 7 V HN 8.330 - 7 V HA 4.330 - 7 V C 174.800 - 7 V CA 60.500 - 7 V CB 32.100 - 7 V N 124.300 - 8 R HN 8.590 - 8 R HA 4.600 - 8 R C 174.800 - 8 R CA 54.600 - 8 R CB 31.200 - 8 R CG 27.100 - 8 R N 125.100 - 9 F HN 8.940 - 9 F HA 5.190 - 9 F C 175.000 - 9 F CA 56.700 - 9 F CB 40.900 - 9 F N 127.300 - 13 Y HN 8.030 - 13 Y HA 4.890 - 13 Y C 175.100 - 13 Y CA 58.100 - 13 Y CB 40.100 - 13 Y N 121.200 - 14 G HN 8.290 - 14 G HA2 4.490 - 14 G HA3 3.830 - 14 G C 172.100 - 14 G CA 45.600 - 14 G N 112.400 - 15 F HN 7.990 - 15 F HA 5.110 - 15 F CA 54.200 - 15 F CB 38.400 - 15 F N 118.300 - 16 P HA 5.030 - 16 P C 177.000 - 16 P CA 61.600 - 16 P CB 32.700 - 16 P CG 27.200 - 17 V HN 9.090 - 17 V HA 4.310 - 17 V C 173.600 - 17 V CA 61.200 - 17 V CB 35.400 - 17 V N 119.700 - 18 E HN 8.360 - 18 E HA 5.000 - 18 E C 175.800 - 18 E CA 55.300 - 18 E CB 30.300 - 18 E CG 36.000 - 18 E N 126.000 - 19 V HN 8.960 - 19 V HA 4.770 - 19 V C 173.600 - 19 V CA 58.800 - 19 V CB 35.200 - 19 V N 118.500 - 20 D HN 8.610 - 20 D HA 5.080 - 20 D C 177.000 - 20 D CA 52.800 - 20 D CB 43.500 - 20 D N 119.700 - 21 S HN 8.780 - 21 S HA 4.110 - 21 S C 173.600 - 21 S CA 60.400 - 21 S CB 63.100 - 21 S N 115.400 - 22 D HN 7.980 - 22 D HA 4.670 - 22 D C 175.800 - 22 D CA 53.000 - 22 D CB 40.300 - 22 D N 114.400 - 23 T HN 7.690 - 23 T HA 4.150 - 23 T C 173.800 - 23 T CA 64.100 - 23 T CB 69.600 - 23 T N 120.100 - 24 S HN 8.920 - 24 S HA 5.080 - 24 S C 175.300 - 24 S CA 56.500 - 24 S CB 65.700 - 24 S N 123.100 - 25 I HN 8.640 - 25 I HA 3.790 - 25 I C 178.800 - 25 I CA 61.500 - 25 I CB 33.700 - 25 I N 122.100 - 26 L HN 8.220 - 26 L HA 3.990 - 26 L C 177.900 - 26 L CA 58.900 - 26 L CB 42.000 - 26 L CG 25.800 - 26 L N 121.000 - 27 Q HN 7.960 - 27 Q HA 4.030 - 27 Q C 179.300 - 27 Q CA 59.100 - 27 Q CB 28.300 - 27 Q CG 35.000 - 27 Q N 118.600 - 28 L HN 8.190 - 28 L HA 4.030 - 28 L C 178.300 - 28 L CA 58.600 - 28 L CB 41.600 - 28 L N 121.700 - 29 K HN 8.640 - 29 K HA 3.650 - 29 K C 178.300 - 29 K CA 61.000 - 29 K CB 33.200 - 29 K CG 27.700 - 29 K N 117.800 - 30 E HN 8.460 - 30 E HA 4.040 - 30 E C 179.500 - 30 E CA 59.700 - 30 E CB 29.100 - 30 E CG 35.800 - 30 E N 118.200 - 31 V HN 8.010 - 31 V HA 3.800 - 31 V C 179.300 - 31 V CA 66.600 - 31 V CB 32.000 - 31 V N 120.700 - 32 V HN 7.900 - 32 V HA 3.520 - 32 V C 176.800 - 32 V CA 67.000 - 32 V CB 31.500 - 32 V N 121.000 - 33 A HN 9.260 - 33 A HA 3.990 - 33 A C 180.500 - 33 A CA 55.700 - 33 A CB 19.000 - 33 A N 123.900 - 34 K HN 7.750 - 34 K HA 4.070 - 34 K C 179.000 - 34 K CA 58.600 - 34 K CB 32.600 - 34 K CG 25.200 - 34 K N 116.800 - 35 R HN 7.520 - 35 R HA 4.000 - 35 R C 177.800 - 35 R CA 58.400 - 35 R CB 30.400 - 35 R CG 27.000 - 35 R N 118.700 - 36 Q HN 8.250 - 36 Q HA 4.160 - 36 Q C 176.300 - 36 Q CA 54.600 - 36 Q CB 30.300 - 36 Q CG 34.100 - 36 Q N 112.900 - 39 P HA 4.420 - 39 P C 178.300 - 39 P CA 62.600 - 39 P CB 32.500 - 39 P CG 28.300 - 40 A HN 8.890 - 40 A HA 3.800 - 40 A C 179.300 - 40 A CA 55.300 - 40 A CB 18.300 - 40 A N 125.500 - 41 D HN 8.400 - 41 D HA 4.480 - 41 D C 177.300 - 41 D CA 55.400 - 41 D CB 39.700 - 41 D N 113.100 - 42 Q HN 7.720 - 42 Q HA 4.410 - 42 Q C 174.800 - 42 Q CA 55.300 - 42 Q CB 29.400 - 42 Q CG 34.200 - 42 Q N 116.900 - 43 L HN 7.550 - 43 L HA 5.060 - 43 L C 176.300 - 43 L CA 54.000 - 43 L CB 43.400 - 43 L CG 26.300 - 43 L N 117.400 - 44 R HN 8.810 - 44 R HA 4.530 - 44 R C 174.600 - 44 R CA 54.200 - 44 R CB 33.100 - 44 R CG 27.100 - 44 R N 120.100 - 45 V HN 8.750 - 45 V HA 4.580 - 45 V C 173.600 - 45 V CA 61.500 - 45 V CB 32.600 - 45 V N 122.700 - 46 I HN 9.460 - 46 I HA 4.910 - 46 I C 175.300 - 46 I CA 59.300 - 46 I CB 39.600 - 46 I N 128.700 - 47 F HN 9.260 - 47 F HA 5.200 - 47 F C 174.300 - 47 F CA 56.100 - 47 F CB 43.300 - 47 F N 127.400 - 48 A HN 8.950 - 48 A HA 3.740 - 48 A C 177.000 - 48 A CA 52.500 - 48 A CB 16.400 - 48 A N 132.800 - 49 G HN 8.270 - 49 G HA2 4.100 - 49 G HA3 3.470 - 49 G C 173.600 - 49 G CA 45.300 - 49 G N 102.300 - 50 K HN 7.880 - 50 K HA 4.680 - 50 K C 174.300 - 50 K CA 54.500 - 50 K CB 35.200 - 50 K CG 24.400 - 50 K N 121.300 - 51 E HN 8.680 - 51 E HA 4.920 - 51 E C 176.800 - 51 E CA 55.600 - 51 E CB 29.200 - 51 E CG 36.500 - 51 E N 123.200 - 52 L HN 8.980 - 52 L HA 4.910 - 52 L CA 51.100 - 52 L CB 42.000 - 52 L CG 26.600 - 52 L N 128.800 - 53 P HA 4.650 - 53 P C 176.800 - 53 P CA 61.900 - 53 P CB 32.900 - 53 P CG 27.300 - 54 N HN 8.270 - 54 N HA 4.320 - 54 N C 176.500 - 54 N CA 55.400 - 54 N CB 39.800 - 54 N N 114.800 - 55 H HN 7.890 - 55 H HA 4.690 - 55 H C 175.800 - 55 H CA 56.500 - 55 H CB 30.000 - 55 H N 110.600 - 56 L HN 6.820 - 56 L HA 4.470 - 56 L C 175.800 - 56 L CA 54.100 - 56 L CB 43.300 - 56 L CG 26.300 - 56 L N 121.500 - 57 T HN 8.120 - 57 T HA 5.040 - 57 T C 176.800 - 57 T CA 59.500 - 57 T CB 71.700 - 57 T N 108.100 - 58 V HN 8.540 - 58 V HA 3.460 - 58 V C 178.000 - 58 V CA 66.700 - 58 V CB 31.700 - 58 V N 120.000 - 59 Q HN 8.320 - 59 Q HA 4.260 - 59 Q C 178.500 - 59 Q CA 58.400 - 59 Q CB 28.900 - 59 Q CG 33.300 - 59 Q N 117.700 - 60 N HN 7.980 - 60 N HA 4.770 - 60 N C 176.000 - 60 N CA 54.800 - 60 N CB 39.700 - 60 N N 117.800 - 61 C HN 7.630 - 61 C HA 4.460 - 61 C C 173.100 - 61 C CA 59.900 - 61 C CB 28.500 - 61 C N 115.300 - 62 D HN 8.000 - 62 D HA 4.430 - 62 D C 174.600 - 62 D CA 55.400 - 62 D CB 38.500 - 62 D N 115.200 - 63 L HN 7.070 - 63 L HA 3.900 - 63 L C 175.600 - 63 L CA 55.300 - 63 L CB 42.300 - 63 L CG 27.600 - 63 L N 116.900 - 64 E HN 8.250 - 64 E HA 4.530 - 64 E C 175.300 - 64 E CA 54.200 - 64 E CB 32.600 - 64 E CG 35.300 - 64 E N 119.200 - 65 Q HN 8.380 - 65 Q HA 4.260 - 65 Q C 177.500 - 65 Q CA 57.800 - 65 Q CB 28.100 - 65 Q CG 32.700 - 65 Q N 119.000 - 66 Q HN 9.310 - 66 Q HA 3.690 - 66 Q CA 57.700 - 66 Q CB 26.400 - 66 Q CG 34.500 - 66 Q N 116.700 - 67 S HN 8.380 - 67 S HA 4.460 - 67 S C 172.100 - 67 S CA 61.400 - 67 S CB 64.700 - 67 S N 117.300 - 68 I HN 8.500 - 68 I HA 5.000 - 68 I C 176.100 - 68 I CA 60.300 - 68 I CB 39.600 - 68 I N 122.200 - 69 V HN 8.990 - 69 V HA 4.820 - 69 V C 174.100 - 69 V CA 59.600 - 69 V CB 33.900 - 69 V N 122.400 - 70 H HN 9.020 - 70 H HA 5.300 - 70 H C 174.100 - 70 H CA 54.100 - 70 H CB 31.200 - 70 H N 123.600 - 71 I HN 8.680 - 71 I HA 5.300 - 71 I C 174.600 - 71 I CA 59.100 - 71 I CB 38.200 - 71 I N 123.600 - 72 V HN 8.550 - 72 V HA 4.600 - 72 V C 174.600 - 72 V CA 59.300 - 72 V CB 35.200 - 72 V N 123.100 - 73 Q HN 8.610 - 73 Q HA 5.000 - 73 Q C 176.100 - 73 Q CA 54.600 - 73 Q CB 30.500 - 73 Q CG 34.200 - 73 Q N 124.300 - 74 R HN 8.900 - 74 R HA 4.600 - 74 R CA 54.200 - 74 R CB 30.500 - 74 R N 126.500 - 75 P HA 4.460 - 75 P C 176.500 - 75 P CA 62.900 - 75 P CB 32.200 - 75 P CG 27.600 - 76 R HN 8.450 - 76 R HA 4.300 - 76 R C 176.300 - 76 R CA 56.000 - 76 R CB 30.900 - 76 R CG 27.400 - 76 R N 122.000 - 77 R HN 8.450 - 77 R HA 4.360 - 77 R C 175.300 - 77 R CA 56.100 - 77 R CB 30.900 - 77 R CG 27.100 - 77 R N 123.600 - 78 R HN 8.040 - 78 R HA 4.200 - 78 R N 127.800 - -S2 -3 0.810514199907 M -4 0.816294136344 I -5 0.820159881258 V -6 0.81664180134 F -7 0.816626224312 V -8 0.819424478573 R -9 0.8370330284 F -13 0.756579558384 Y -14 0.76607619491 G -15 0.799037271117 F -16 0.821023316002 P -17 0.846792301893 V -18 0.853102973514 E -19 0.865190038951 V -20 0.825998060702 D -21 0.804550285705 S -22 0.797729569031 D -23 0.829167100367 T -24 0.853612608872 S -25 0.8627963614 I -26 0.866816681508 L -27 0.876214791971 Q -28 0.887062106242 L -29 0.901227200479 K -30 0.906399880815 E -31 0.907709589897 V -32 0.900292779063 V -33 0.889803282467 A -34 0.86767432025 K -35 0.842550708739 R -36 0.807708098752 Q -39 0.780675042102 P -40 0.816299959574 A -41 0.839460078887 D -42 0.843250596756 Q -43 0.851050184735 L -44 0.858339121952 R -45 0.874335599572 V -46 0.878700992218 I -47 0.861006570902 F -48 0.837076228469 A -49 0.809141585308 G -50 0.81595252227 K -51 0.81722793103 E -52 0.833432812656 L -53 0.823132875019 P -54 0.823874181866 N -55 0.827553924612 H -56 0.851449362616 L -57 0.877028797748 T -58 0.879275655019 V -59 0.847135290819 Q -60 0.810846159896 N -61 0.802620700471 C -62 0.814730988951 D -63 0.821858202524 L -64 0.82346018386 E -65 0.826694941034 Q -66 0.843778134578 Q -67 0.8519763388 S -68 0.858069178529 I -69 0.869898560095 V -70 0.877746867588 H -71 0.885487109099 I -72 0.860236473845 V -73 0.79402155991 Q -74 0.650530272943 R -75 0.525758352315 P -76 0.429950356351 R -77 0.34750817707 R -78 0.313552637069 R - -pH -5.00 diff --git a/train_model/shifts/5497.tab b/train_model/shifts/5497.tab deleted file mode 100644 index fd4f769..0000000 --- a/train_model/shifts/5497.tab +++ /dev/null @@ -1,874 +0,0 @@ -REMARK 29 H HN 8.270 34.297 11.925 -REMARK 29 H HA 4.710 34.297 11.925 -REMARK 29 H C 174.361 34.297 11.925 -REMARK 29 H CA 54.880 34.297 11.925 -REMARK 29 H CB 30.580 34.297 11.925 -REMARK 29 H N 120.008 34.297 11.925 -REMARK 126 Q HN 9.285 23.060 11.925 -REMARK 126 Q HA 4.280 23.060 11.925 -REMARK 126 Q C 176.288 23.060 11.925 -REMARK 126 Q CA 57.630 23.060 11.925 -REMARK 126 Q CB 27.190 23.060 11.925 -REMARK 126 Q CG 33.390 23.060 11.925 -REMARK 126 Q N 118.708 23.060 11.925 -REMARK 144 D HN 7.882 21.117 11.925 -REMARK 144 D HA 4.530 21.117 11.925 -REMARK 144 D C 177.787 21.117 11.925 -REMARK 144 D CA 56.070 21.117 11.925 -REMARK 144 D CB 41.750 21.117 11.925 -REMARK 144 D N 116.073 21.117 11.925 -REMARK 145 R HN 8.198 22.307 11.925 -REMARK 145 R HA 4.230 22.307 11.925 -REMARK 145 R CA 55.100 22.307 11.925 -REMARK 145 R CB 31.220 22.307 11.925 -REMARK 145 R N 115.647 22.307 11.925 - -DATA SEQUENCE MDIGINSDPV RPLQDWAFGA THTAQTQTHL NFTQIKTVDE LNQALVEAKG -DATA SEQUENCE KPVMLDLYAD WCVACKEFEK YTFSDPQVQK ALADTVLLQA NVTANDAQDV -DATA SEQUENCE ALLKHLNVLG LPTILFFDGQ GQEHPQARVT GFMDAETFSA HLRDRQPKLA -DATA SEQUENCE AALEHHHHHH - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 25 Q C 175.899 - 26 T HN 8.250 - 26 T HA 4.320 - 26 T C 174.260 - 26 T CA 61.860 - 26 T CB 69.530 - 26 T N 115.364 - 27 Q HN 8.457 - 27 Q HA 4.440 - 27 Q C 175.784 - 27 Q CA 55.650 - 27 Q CB 29.510 - 27 Q CG 33.690 - 27 Q N 123.325 - 28 T HN 8.260 - 28 T HA 4.320 - 28 T C 173.707 - 28 T CA 61.430 - 28 T CB 69.710 - 28 T N 115.846 - 30 L HN 8.475 - 30 L HA 4.040 - 30 L C 176.156 - 30 L CA 54.270 - 30 L CB 41.460 - 30 L CG 26.370 - 30 L N 122.169 - 31 N HN 8.422 - 31 N HA 4.800 - 31 N C 173.935 - 31 N CA 51.970 - 31 N CB 38.000 - 31 N CG 176.835 - 31 N N 122.063 - 32 F HN 8.165 - 32 F HA 4.290 - 32 F C 177.115 - 32 F CA 57.810 - 32 F CB 41.410 - 32 F N 121.703 - 33 T HN 8.804 - 33 T HA 4.380 - 33 T C 173.432 - 33 T CA 62.940 - 33 T CB 69.340 - 33 T N 122.127 - 34 Q HN 8.809 - 34 Q HA 5.000 - 34 Q C 176.176 - 34 Q CA 55.100 - 34 Q CB 29.100 - 34 Q CG 33.670 - 34 Q N 127.939 - 35 I HN 8.619 - 35 I HA 4.550 - 35 I C 174.553 - 35 I CA 58.550 - 35 I CB 42.160 - 35 I N 119.244 - 36 K HN 9.104 - 36 K HA 4.810 - 36 K C 174.666 - 36 K CA 55.420 - 36 K CB 35.060 - 36 K N 122.720 - 37 T HN 6.909 - 37 T HA 5.240 - 37 T C 175.803 - 37 T CA 57.650 - 37 T CB 73.090 - 37 T N 102.723 - 38 V HN 8.349 - 38 V HA 3.170 - 38 V C 177.001 - 38 V CA 66.110 - 38 V CB 31.770 - 38 V N 120.368 - 39 D HN 7.937 - 39 D HA 4.350 - 39 D C 179.164 - 39 D CA 57.190 - 39 D CB 40.040 - 39 D N 117.791 - 40 E HN 7.974 - 40 E HA 3.950 - 40 E C 179.891 - 40 E CA 59.270 - 40 E CB 29.870 - 40 E CG 36.920 - 40 E N 120.982 - 41 L HN 8.267 - 41 L HA 3.860 - 41 L C 176.988 - 41 L CA 58.060 - 41 L CB 40.090 - 41 L CG 27.110 - 41 L N 123.258 - 42 N HN 8.400 - 42 N HA 4.360 - 42 N C 178.345 - 42 N CA 55.980 - 42 N CB 37.130 - 42 N N 117.153 - 43 Q HN 8.051 - 43 Q HA 4.030 - 43 Q C 177.553 - 43 Q CA 58.310 - 43 Q CB 27.700 - 43 Q CG 33.010 - 43 Q N 120.327 - 44 A HN 8.104 - 44 A HA 4.060 - 44 A C 180.919 - 44 A CA 54.780 - 44 A CB 18.180 - 44 A N 123.333 - 45 L HN 8.257 - 45 L HA 3.870 - 45 L C 179.978 - 45 L CA 57.660 - 45 L CB 40.870 - 45 L CG 26.180 - 45 L N 118.005 - 46 V HN 7.713 - 46 V HA 3.660 - 46 V C 179.801 - 46 V CA 66.340 - 46 V CB 31.260 - 46 V N 121.529 - 47 E HN 7.849 - 47 E HA 4.040 - 47 E C 177.159 - 47 E CA 58.110 - 47 E CB 29.030 - 47 E CG 36.370 - 47 E N 119.543 - 48 A HN 7.622 - 48 A HA 4.340 - 48 A C 175.790 - 48 A CA 52.160 - 48 A CB 19.450 - 48 A N 121.806 - 49 K HN 7.030 - 49 K HA 4.090 - 49 K C 177.422 - 49 K CA 58.240 - 49 K CB 31.500 - 49 K CG 24.180 - 49 K N 118.084 - 50 G HN 9.144 - 50 G HA2 4.380 - 50 G HA3 3.750 - 50 G C 173.905 - 50 G CA 44.820 - 50 G N 113.250 - 51 K HN 8.457 - 51 K HA 4.830 - 51 K CA 53.560 - 51 K CB 32.990 - 51 K CG 24.930 - 51 K N 123.325 - 52 P HA 4.520 - 52 P C 175.248 - 52 P CA 62.110 - 52 P CB 31.920 - 52 P CG 27.330 - 53 V HN 8.067 - 53 V HA 5.090 - 53 V C 174.938 - 53 V CA 60.150 - 53 V CB 36.340 - 53 V N 119.112 - 54 M HN 9.166 - 54 M HA 5.100 - 54 M C 172.328 - 54 M CA 53.820 - 54 M CB 38.280 - 54 M CG 33.550 - 54 M N 130.404 - 55 L HN 9.186 - 55 L HA 5.270 - 55 L C 172.832 - 55 L CA 52.270 - 55 L CB 45.500 - 55 L CG 27.560 - 55 L N 128.732 - 56 D HN 8.926 - 56 D HA 4.890 - 56 D C 173.437 - 56 D CA 53.360 - 56 D CB 44.490 - 56 D N 126.403 - 57 L HN 7.292 - 57 L HA 4.870 - 57 L C 173.028 - 57 L CA 53.580 - 57 L CB 42.210 - 57 L CG 26.870 - 57 L N 125.412 - 58 Y HN 8.746 - 58 Y HA 4.270 - 58 Y C 172.957 - 58 Y CA 57.420 - 58 Y CB 41.470 - 58 Y N 124.111 - 59 A HN 4.884 - 59 A HA 3.730 - 59 A C 177.540 - 59 A CA 50.720 - 59 A CB 21.220 - 59 A N 121.142 - 60 D HN 8.431 - 60 D HA 4.160 - 60 D C 175.410 - 60 D CA 56.600 - 60 D CB 41.010 - 60 D N 120.183 - 61 W HN 5.957 - 61 W HA 4.550 - 61 W C 175.436 - 61 W CA 52.780 - 61 W CB 28.340 - 61 W N 109.621 - 63 V HN 8.675 - 63 V HA 3.600 - 63 V C 179.308 - 63 V CA 67.170 - 63 V CB 31.360 - 63 V N 133.583 - 64 A HN 9.316 - 64 A HA 4.290 - 64 A C 179.308 - 64 A CA 54.300 - 64 A CB 18.930 - 64 A N 121.680 - 66 K HN 7.617 - 66 K HA 4.200 - 66 K C 179.345 - 66 K CA 59.170 - 66 K CB 31.330 - 66 K N 121.395 - 67 E HN 8.024 - 67 E HA 3.930 - 67 E C 179.141 - 67 E CA 59.510 - 67 E CB 28.860 - 67 E CG 36.490 - 67 E N 121.592 - 68 F HN 8.545 - 68 F HA 4.060 - 68 F C 179.182 - 68 F CA 62.700 - 68 F CB 38.800 - 68 F N 121.006 - 69 E HN 7.368 - 69 E HA 4.030 - 69 E C 176.961 - 69 E CA 59.420 - 69 E CB 29.190 - 69 E CG 35.130 - 69 E N 118.228 - 70 K HN 7.742 - 70 K HA 3.950 - 70 K C 179.340 - 70 K CA 58.720 - 70 K CB 33.400 - 70 K CG 24.530 - 70 K N 116.394 - 71 Y HN 8.485 - 71 Y HA 4.940 - 71 Y C 176.531 - 71 Y CA 58.570 - 71 Y CB 39.770 - 71 Y N 115.584 - 72 T HN 7.719 - 72 T HA 4.380 - 72 T C 175.109 - 72 T CA 66.670 - 72 T CB 68.250 - 72 T N 117.821 - 73 F HN 8.931 - 73 F HA 4.640 - 73 F C 174.928 - 73 F CA 55.730 - 73 F CB 37.100 - 73 F N 119.117 - 74 S HN 7.071 - 74 S HA 4.260 - 74 S C 173.544 - 74 S CA 57.140 - 74 S CB 64.120 - 74 S N 107.859 - 75 D HN 7.392 - 75 D HA 4.980 - 75 D CA 52.040 - 75 D CB 44.840 - 75 D N 125.886 - 76 P HA 4.250 - 76 P C 179.117 - 76 P CA 65.050 - 76 P CB 32.150 - 76 P CG 27.450 - 77 Q HN 8.642 - 77 Q HA 4.200 - 77 Q C 179.693 - 77 Q CA 58.700 - 77 Q CB 27.800 - 77 Q CG 34.190 - 77 Q N 119.082 - 78 V HN 8.011 - 78 V HA 3.590 - 78 V C 177.109 - 78 V CA 66.210 - 78 V CB 31.910 - 78 V N 124.556 - 79 Q HN 7.938 - 79 Q HA 3.740 - 79 Q C 179.382 - 79 Q CA 59.550 - 79 Q CB 27.210 - 79 Q CG 33.540 - 79 Q N 116.622 - 80 K HN 7.898 - 80 K HA 4.060 - 80 K C 179.338 - 80 K CA 58.980 - 80 K CB 32.100 - 80 K CG 24.880 - 80 K N 119.273 - 81 A HN 7.827 - 81 A HA 4.170 - 81 A C 179.431 - 81 A CA 54.300 - 81 A CB 18.660 - 81 A N 122.586 - 82 L HN 7.493 - 82 L HA 4.400 - 82 L C 177.217 - 82 L CA 54.390 - 82 L CB 42.260 - 82 L CG 26.530 - 82 L N 117.612 - 83 A HN 7.333 - 83 A HA 4.070 - 83 A C 177.648 - 83 A CA 55.270 - 83 A CB 18.900 - 83 A N 122.679 - 84 D HN 8.158 - 84 D HA 4.810 - 84 D C 174.740 - 84 D CA 53.500 - 84 D CB 40.990 - 84 D N 116.498 - 85 T HN 7.638 - 85 T HA 4.320 - 85 T C 173.232 - 85 T CA 62.390 - 85 T CB 70.380 - 85 T N 117.595 - 86 V HN 9.049 - 86 V HA 3.840 - 86 V C 174.304 - 86 V CA 63.780 - 86 V CB 31.470 - 86 V N 129.198 - 87 L HN 8.312 - 87 L HA 4.920 - 87 L C 175.335 - 87 L CA 53.630 - 87 L CB 41.590 - 87 L CG 25.660 - 87 L N 128.731 - 88 L HN 9.372 - 88 L HA 5.620 - 88 L C 175.146 - 88 L CA 52.190 - 88 L CB 46.500 - 88 L CG 26.760 - 88 L N 125.347 - 89 Q HN 8.645 - 89 Q HA 5.360 - 89 Q C 172.431 - 89 Q CA 53.810 - 89 Q CB 34.190 - 89 Q CG 34.770 - 89 Q N 122.462 - 90 A HN 8.102 - 90 A HA 5.170 - 90 A C 174.773 - 90 A CA 50.210 - 90 A CB 21.840 - 90 A N 127.594 - 91 N HN 9.502 - 91 N HA 5.230 - 91 N C 176.341 - 91 N CA 50.840 - 91 N CB 37.700 - 91 N N 122.139 - 92 V HN 8.669 - 92 V HA 4.630 - 92 V C 176.525 - 92 V CA 60.230 - 92 V CB 30.110 - 92 V N 115.721 - 93 T HN 7.891 - 93 T HA 3.640 - 93 T C 175.232 - 93 T CA 67.540 - 93 T CB 69.930 - 93 T N 117.723 - 94 A HN 8.982 - 94 A HA 4.150 - 94 A C 177.124 - 94 A CA 53.800 - 94 A CB 18.490 - 94 A N 120.821 - 95 N HN 8.259 - 95 N HA 4.320 - 95 N C 174.543 - 95 N CA 54.270 - 95 N CB 38.450 - 95 N CG 177.562 - 95 N N 119.406 - 96 D HN 8.993 - 96 D HA 4.560 - 96 D C 175.386 - 96 D CA 53.020 - 96 D CB 41.070 - 96 D N 118.455 - 97 A HN 8.339 - 97 A HA 4.020 - 97 A C 181.713 - 97 A CA 55.550 - 97 A CB 18.360 - 97 A N 117.505 - 98 Q HN 8.000 - 98 Q HA 4.200 - 98 Q C 178.120 - 98 Q CA 58.840 - 98 Q CB 28.060 - 98 Q N 118.444 - 99 D HN 8.639 - 99 D HA 4.340 - 99 D C 177.968 - 99 D CA 57.280 - 99 D CB 40.250 - 99 D N 125.062 - 100 V HN 8.747 - 100 V HA 3.560 - 100 V C 178.700 - 100 V CA 66.150 - 100 V CB 31.900 - 100 V N 118.351 - 101 A HN 7.591 - 101 A HA 4.170 - 101 A C 180.564 - 101 A CA 54.980 - 101 A CB 17.930 - 101 A N 121.634 - 102 L HN 8.091 - 102 L HA 4.020 - 102 L C 179.454 - 102 L CA 58.260 - 102 L CB 41.190 - 102 L CG 27.030 - 102 L N 122.907 - 103 L HN 8.389 - 103 L HA 3.810 - 103 L C 177.798 - 103 L CA 58.460 - 103 L CB 40.700 - 103 L CG 26.840 - 103 L N 118.738 - 104 K HN 8.389 - 104 K HA 4.220 - 104 K C 180.403 - 104 K CA 58.830 - 104 K CB 32.260 - 104 K N 118.738 - 105 H HN 8.294 - 105 H HA 4.260 - 105 H C 176.625 - 105 H CA 59.400 - 105 H CB 31.190 - 105 H N 121.880 - 106 L HN 7.533 - 106 L HA 4.130 - 106 L C 175.540 - 106 L CA 53.820 - 106 L CB 43.140 - 106 L CG 26.240 - 106 L N 114.339 - 107 N HN 8.000 - 107 N HA 4.300 - 107 N C 174.124 - 107 N CA 53.920 - 107 N CB 36.760 - 107 N CG 177.846 - 107 N N 118.444 - 108 V HN 8.100 - 108 V HA 3.910 - 108 V C 175.645 - 108 V CA 62.480 - 108 V CB 32.660 - 108 V N 119.709 - 109 L HN 8.633 - 109 L HA 4.430 - 109 L C 176.775 - 109 L CA 55.090 - 109 L CB 42.310 - 109 L CG 27.080 - 109 L N 128.878 - 110 G HN 7.361 - 110 G HA2 4.090 - 110 G HA3 3.950 - 110 G C 169.804 - 110 G CA 44.650 - 110 G N 107.387 - 111 L HN 8.694 - 111 L HA 4.480 - 111 L CA 52.350 - 111 L CB 42.830 - 111 L CG 29.210 - 111 L N 120.927 - 112 P HA 4.390 - 112 P C 175.846 - 112 P CA 62.350 - 112 P CB 35.120 - 112 P CG 24.150 - 113 T HN 8.389 - 113 T HA 5.160 - 113 T C 170.433 - 113 T CA 64.420 - 113 T CB 73.360 - 113 T N 118.738 - 114 I HN 8.750 - 114 I HA 4.820 - 114 I C 174.817 - 114 I CA 60.250 - 114 I CB 40.170 - 114 I N 126.471 - 115 L HN 8.739 - 115 L HA 4.900 - 115 L C 174.909 - 115 L CA 54.250 - 115 L CB 45.390 - 115 L CG 29.330 - 115 L N 125.518 - 116 F HN 9.963 - 116 F HA 5.300 - 116 F C 173.917 - 116 F CA 56.930 - 116 F CB 42.340 - 116 F N 118.726 - 117 F HN 9.332 - 117 F HA 5.380 - 117 F C 176.414 - 117 F CA 54.810 - 117 F CB 41.190 - 117 F N 120.081 - 118 D HN 8.655 - 118 D HA 4.660 - 118 D C 177.422 - 118 D CA 51.930 - 118 D CB 42.100 - 118 D N 121.144 - 119 G HN 8.544 - 119 G HA2 4.170 - 119 G HA3 3.540 - 119 G C 174.777 - 119 G CA 46.150 - 119 G N 104.367 - 120 Q HN 8.539 - 120 Q HA 4.600 - 120 Q C 176.364 - 120 Q CA 55.000 - 120 Q CB 28.870 - 120 Q CG 34.450 - 120 Q N 118.703 - 121 G HN 8.365 - 121 G HA2 4.170 - 121 G HA3 3.540 - 121 G C 173.194 - 121 G CA 46.200 - 121 G N 110.054 - 122 Q HN 8.317 - 122 Q HA 4.590 - 122 Q C 176.040 - 122 Q CA 54.090 - 122 Q CB 29.260 - 122 Q CG 33.480 - 122 Q N 120.164 - 123 E HN 9.122 - 123 E HA 4.100 - 123 E C 177.268 - 123 E CA 56.570 - 123 E CG 35.930 - 123 E N 128.752 - 124 H HN 8.274 - 124 H HA 5.180 - 124 H CA 53.360 - 124 H CB 30.970 - 124 H N 126.187 - 125 P HA 4.510 - 125 P C 178.716 - 125 P CA 64.770 - 125 P CB 31.440 - 125 P CG 27.210 - 127 A HN 8.175 - 127 A HA 4.420 - 127 A C 175.837 - 127 A CA 50.810 - 127 A CB 19.600 - 127 A N 120.406 - 128 R HN 7.448 - 128 R HA 4.940 - 128 R C 177.432 - 128 R CA 58.310 - 128 R CB 32.100 - 128 R CG 29.110 - 128 R N 118.617 - 129 V HN 8.814 - 129 V HA 4.430 - 129 V C 176.652 - 129 V CA 61.990 - 129 V CB 34.080 - 129 V N 125.623 - 130 T HN 8.887 - 130 T HA 5.170 - 130 T C 173.729 - 130 T CA 60.250 - 130 T CB 69.080 - 130 T N 115.721 - 131 G HN 7.456 - 131 G HA2 4.170 - 131 G HA3 3.920 - 131 G C 170.887 - 131 G CA 44.080 - 131 G N 108.629 - 132 F HN 8.787 - 132 F HA 3.700 - 132 F C 174.499 - 132 F CA 60.350 - 132 F CB 38.910 - 132 F N 117.518 - 133 M HN 4.865 - 133 M HA 4.120 - 133 M C 172.081 - 133 M CA 54.630 - 133 M CB 38.070 - 133 M CG 32.760 - 133 M N 127.224 - 134 D HN 7.886 - 134 D HA 3.940 - 134 D C 174.472 - 134 D CA 52.100 - 134 D CB 39.870 - 134 D N 119.273 - 135 A HN 8.705 - 135 A HA 4.080 - 135 A C 179.958 - 135 A CA 56.610 - 135 A CB 18.990 - 135 A N 120.309 - 136 E HN 8.593 - 136 E HA 4.010 - 136 E C 179.511 - 136 E CA 59.730 - 136 E CB 29.490 - 136 E CG 36.250 - 136 E N 120.054 - 137 T HN 8.604 - 137 T HA 3.950 - 137 T C 177.029 - 137 T CA 66.680 - 137 T CB 68.170 - 137 T N 119.752 - 138 F HN 9.669 - 138 F HA 4.690 - 138 F C 177.469 - 138 F CA 60.660 - 138 F CB 39.770 - 138 F N 125.227 - 139 S HN 8.666 - 139 S HA 3.930 - 139 S C 176.674 - 139 S CA 63.140 - 139 S CB 62.340 - 139 S N 114.955 - 140 A HN 7.615 - 140 A HA 3.980 - 140 A C 178.345 - 140 A CA 55.060 - 140 A CB 17.590 - 140 A N 125.403 - 141 H HN 8.043 - 141 H HA 4.010 - 141 H C 177.648 - 141 H CA 60.410 - 141 H CB 31.030 - 141 H N 120.982 - 142 L HN 8.185 - 142 L HA 3.470 - 142 L C 179.284 - 142 L CA 56.980 - 142 L CB 40.680 - 142 L CG 25.570 - 142 L N 117.799 - 143 R HN 7.736 - 143 R HA 3.860 - 143 R C 178.223 - 143 R CA 59.010 - 143 R CB 30.060 - 143 R CG 26.810 - 143 R N 119.241 - 147 P HA 4.380 - 147 P CA 62.950 - 147 P CB 31.860 - 147 P CG 27.280 - -S2 -25 0.427422092463 Q -26 0.430080117387 T -27 0.444975468113 Q -28 0.526768322177 T -30 0.684688935055 L -31 0.717595383323 N -32 0.750192985459 F -33 0.79547841012 T -34 0.839945100652 Q -35 0.876808438583 I -36 0.896909928415 K -37 0.917182234754 T -38 0.920369207284 V -39 0.916939904832 D -40 0.900109081872 E -41 0.87832866985 L -42 0.867722984015 N -43 0.863488349739 Q -44 0.877569460565 A -45 0.884651984805 L -46 0.884406515504 V -47 0.854734998316 E -48 0.813336027885 A -49 0.780976822806 K -50 0.762654602078 G -51 0.78541689023 K -52 0.826777230505 P -53 0.889471825908 V -54 0.917919920718 M -55 0.92536503768 L -56 0.904756427708 D -57 0.895538639394 L -58 0.883292190662 Y -59 0.895291979249 A -60 0.9044562477 D -61 0.924002855993 W -63 0.920230025342 V -64 0.892872475195 A -66 0.883062740093 K -67 0.900167511993 E -68 0.905968627543 F -69 0.88893132744 E -70 0.87188714579 K -71 0.849332456708 Y -72 0.84667971841 T -73 0.837599910138 F -74 0.834778537448 S -75 0.833486082043 D -76 0.84505936301 P -77 0.872104423105 Q -78 0.892756886837 V -79 0.90301064896 Q -80 0.86986271845 K -81 0.823265779228 A -82 0.759512527292 L -83 0.730580195276 A -84 0.726911332597 D -85 0.768907475938 T -86 0.828484319735 V -87 0.886923832133 L -88 0.922382397478 L -89 0.925057148969 Q -90 0.912081126607 A -91 0.897855440286 N -92 0.882438193405 V -93 0.868803217188 T -94 0.802421549544 A -95 0.786718364075 N -96 0.784336347587 D -97 0.850690707612 A -98 0.879612639637 Q -99 0.903868858222 D -100 0.899228156942 V -101 0.889383610698 A -102 0.874005154111 L -103 0.873450940759 L -104 0.878539179696 K -105 0.882021863871 H -106 0.845644079773 L -107 0.771724372988 N -108 0.721668919898 V -109 0.718273431315 L -110 0.759344281171 G -111 0.814173616833 L -112 0.853515213206 P -113 0.88822498107 T -114 0.892917062712 I -115 0.895371014791 L -116 0.886959338211 F -117 0.869044987796 F -118 0.8121001072 D -119 0.759171299117 G -120 0.717065014609 Q -121 0.726282571327 G -122 0.750757875471 Q -123 0.791115047881 E -124 0.804783103467 H -125 0.811876372713 P -127 0.825627047654 A -128 0.835544970808 R -129 0.827618350594 V -130 0.84203516118 T -131 0.859420629334 G -132 0.887669451045 F -133 0.897476692607 M -134 0.890850551425 D -135 0.894570669558 A -136 0.896303404339 E -137 0.905408046416 T -138 0.890680948762 F -139 0.89374366266 S -140 0.893823825718 A -141 0.910593778992 H -142 0.90513223304 L -143 0.894102185897 R -147 0.499445845273 P - -pH -6.50 diff --git a/train_model/shifts/5505.tab b/train_model/shifts/5505.tab deleted file mode 100644 index c5c410d..0000000 --- a/train_model/shifts/5505.tab +++ /dev/null @@ -1,743 +0,0 @@ - -DATA SEQUENCE ETYTVKLGSD KGLLVFEPAK LTIKPGDTVE FLNNKVPPHN VVFDAALNPA -DATA SEQUENCE KSADLAKSLS HKQLLMSPGQ STSTTFPADA PAGEYTFYCE PHRGAGMVGK -DATA SEQUENCE ITVAG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 E HA 3.940 - 1 E C 172.100 - 1 E CA 55.900 - 1 E CB 31.000 - 1 E CG 35.800 - 2 T HN 8.620 - 2 T HA 5.400 - 2 T C 173.100 - 2 T CA 61.200 - 2 T CB 70.400 - 2 T N 120.300 - 3 Y HN 8.740 - 3 Y HA 4.670 - 3 Y C 174.300 - 3 Y CA 56.700 - 3 Y CB 42.500 - 3 Y N 127.400 - 4 T HN 8.600 - 4 T HA 5.090 - 4 T C 174.000 - 4 T CA 62.600 - 4 T CB 70.500 - 4 T N 119.300 - 5 V HN 9.290 - 5 V HA 4.420 - 5 V C 175.200 - 5 V CA 61.300 - 5 V CB 34.900 - 5 V N 130.600 - 6 K HN 9.040 - 6 K HA 4.830 - 6 K C 177.300 - 6 K CA 56.700 - 6 K CB 34.300 - 6 K CG 25.900 - 6 K N 127.200 - 7 L HN 8.820 - 7 L HA 4.000 - 7 L C 174.900 - 7 L CA 54.200 - 7 L CB 40.400 - 7 L CG 27.000 - 7 L N 122.700 - 8 G HN 7.640 - 8 G HA2 4.620 - 8 G HA3 3.950 - 8 G C 173.900 - 8 G CA 43.600 - 8 G N 115.400 - 9 S HN 8.650 - 9 S HA 4.560 - 9 S CA 56.800 - 9 S CB 65.300 - 9 S N 120.300 - 10 D HN 9.450 - 10 D HA 4.260 - 10 D CA 57.800 - 10 D CB 39.800 - 10 D N 121.600 - 11 K HN 7.470 - 11 K HA 4.360 - 11 K C 176.400 - 11 K CA 55.700 - 11 K CB 32.300 - 11 K CG 25.400 - 11 K N 116.600 - 12 G HN 8.290 - 12 G HA2 4.110 - 12 G HA3 3.310 - 12 G C 173.200 - 12 G CA 45.500 - 12 G N 109.700 - 13 L HN 7.430 - 13 L HA 4.440 - 13 L C 177.500 - 13 L CA 54.100 - 13 L CB 42.100 - 13 L CG 27.800 - 13 L N 118.100 - 14 L HN 8.380 - 14 L HA 4.070 - 14 L C 174.600 - 14 L CA 52.900 - 14 L CB 38.900 - 14 L CG 25.200 - 14 L N 125.700 - 15 V HN 7.460 - 15 V HA 4.690 - 15 V C 179.400 - 15 V CA 58.100 - 15 V CB 35.700 - 15 V N 113.300 - 16 F HN 8.640 - 16 F HA 5.060 - 16 F C 175.800 - 16 F CA 57.500 - 16 F CB 40.600 - 16 F N 120.600 - 17 E HN 8.970 - 17 E HA 4.920 - 17 E CA 52.600 - 17 E CB 33.700 - 17 E CG 36.600 - 17 E N 122.900 - 18 P HA 4.980 - 18 P C 173.200 - 18 P CA 63.800 - 18 P CB 34.900 - 18 P CG 24.900 - 19 A HN 8.080 - 19 A HA 4.400 - 19 A C 177.000 - 19 A CA 52.600 - 19 A CB 19.400 - 19 A N 117.600 - 20 K HN 7.360 - 20 K HA 5.530 - 20 K C 175.500 - 20 K CA 54.500 - 20 K CB 35.400 - 20 K CG 24.800 - 20 K N 116.500 - 21 L HN 7.730 - 21 L HA 4.540 - 21 L C 174.800 - 21 L CA 55.000 - 21 L CB 46.300 - 21 L CG 26.900 - 21 L N 122.200 - 22 T HN 8.220 - 22 T HA 5.280 - 22 T CA 61.500 - 22 T CB 69.800 - 22 T N 122.000 - 23 I HN 8.920 - 23 I HA 4.600 - 23 I C 173.200 - 23 I CA 58.800 - 23 I CB 40.500 - 23 I N 121.600 - 24 K HN 8.950 - 24 K HA 4.950 - 24 K CA 53.200 - 24 K CB 32.300 - 24 K CG 24.800 - 24 K N 120.100 - 25 P HA 3.850 - 25 P C 177.600 - 25 P CA 64.600 - 25 P CB 28.000 - 25 P CG 26.500 - 26 G HN 7.100 - 26 G HA2 4.320 - 26 G HA3 3.820 - 26 G C 174.900 - 26 G CA 45.000 - 26 G N 114.600 - 27 D HN 7.900 - 27 D HA 4.970 - 27 D C 174.800 - 27 D CA 55.200 - 27 D CB 42.300 - 27 D N 121.600 - 28 T HN 8.600 - 28 T HA 5.240 - 28 T CA 62.000 - 28 T CB 71.500 - 28 T N 115.900 - 29 V HN 9.180 - 29 V HA 4.540 - 29 V CA 60.700 - 29 V CB 33.300 - 29 V N 127.300 - 30 E HN 9.180 - 30 E HA 4.510 - 30 E C 173.600 - 30 E CA 54.500 - 30 E CB 31.300 - 30 E CG 36.300 - 30 E N 129.500 - 31 F HN 9.130 - 31 F HA 5.260 - 31 F C 173.900 - 31 F CA 56.800 - 31 F CB 39.000 - 31 F N 126.600 - 32 L HN 8.930 - 32 L HA 4.590 - 32 L C 175.600 - 32 L CA 53.200 - 32 L CB 45.200 - 32 L CG 27.400 - 32 L N 126.000 - 33 N HN 9.300 - 33 N HA 4.920 - 33 N C 172.900 - 33 N CA 54.300 - 33 N CB 38.800 - 33 N N 128.000 - 34 N HN 8.770 - 34 N HA 5.140 - 34 N C 173.600 - 34 N CA 55.300 - 34 N CB 41.100 - 34 N N 130.600 - 35 K HN 8.090 - 35 K HA 4.710 - 35 K CA 53.900 - 35 K CB 38.500 - 35 K CG 25.800 - 35 K N 117.600 - 36 V HN 8.920 - 36 V HA 3.660 - 36 V CA 62.000 - 36 V CB 31.300 - 36 V N 116.000 - 37 P HA 3.640 - 37 P CA 61.600 - 37 P CB 31.200 - 37 P CG 27.000 - 38 P HA 4.900 - 38 P C 173.100 - 38 P CA 62.000 - 38 P CB 37.500 - 38 P CG 24.700 - 39 H HN 7.160 - 39 H HA 5.960 - 39 H C 175.500 - 39 H CA 54.500 - 39 H CB 38.600 - 39 H N 113.300 - 40 N HN 9.830 - 40 N HA 4.610 - 40 N C 171.500 - 40 N CA 52.700 - 40 N CB 39.400 - 40 N N 123.800 - 41 V HN 6.920 - 41 V HA 4.260 - 41 V C 173.700 - 41 V CA 61.800 - 41 V CB 34.800 - 41 V N 109.700 - 42 V HN 9.400 - 42 V HA 4.000 - 42 V C 174.200 - 42 V CA 61.700 - 42 V CB 34.500 - 42 V N 129.100 - 43 F HN 8.690 - 43 F HA 4.310 - 43 F CA 57.400 - 43 F CB 37.600 - 43 F N 126.200 - 44 D HN 8.360 - 44 D HA 4.490 - 44 D C 177.200 - 44 D CA 55.300 - 44 D CB 45.300 - 44 D N 124.900 - 45 A HN 8.600 - 45 A HA 3.720 - 45 A C 176.100 - 45 A CA 54.900 - 45 A CB 19.700 - 45 A N 128.900 - 46 A HN 8.420 - 46 A HA 4.420 - 46 A C 175.400 - 46 A CA 52.400 - 46 A CB 20.600 - 46 A N 118.200 - 47 L HN 8.640 - 47 L HA 4.600 - 47 L C 175.300 - 47 L CA 53.200 - 47 L CB 39.300 - 47 L CG 25.900 - 47 L N 123.900 - 48 N HN 8.030 - 48 N HA 5.250 - 48 N CA 51.300 - 48 N CB 40.300 - 48 N N 115.200 - 49 P HA 4.300 - 49 P C 176.800 - 49 P CA 65.500 - 49 P CB 32.800 - 49 P CG 28.800 - 50 A HN 6.960 - 50 A HA 4.530 - 50 A C 175.500 - 50 A CA 50.800 - 50 A CB 20.100 - 50 A N 116.200 - 51 K HN 7.920 - 51 K HA 3.860 - 51 K C 175.200 - 51 K CA 57.200 - 51 K CB 30.300 - 51 K CG 25.000 - 51 K N 121.200 - 52 S HN 8.200 - 52 S HA 4.900 - 52 S CA 55.300 - 52 S CB 64.500 - 52 S N 110.500 - 53 A HN 9.180 - 53 A HA 4.230 - 53 A C 180.500 - 53 A CA 54.600 - 53 A CB 18.400 - 53 A N 134.800 - 54 D HN 8.400 - 54 D HA 4.360 - 54 D C 178.800 - 54 D CA 57.400 - 54 D CB 40.500 - 54 D N 120.800 - 55 L HN 8.120 - 55 L HA 4.080 - 55 L C 179.300 - 55 L CA 57.300 - 55 L CB 41.600 - 55 L CG 27.300 - 55 L N 124.400 - 56 A HN 7.540 - 56 A HA 3.740 - 56 A C 181.000 - 56 A CA 55.600 - 56 A CB 18.500 - 56 A N 120.300 - 57 K HN 8.520 - 57 K HA 4.000 - 57 K C 179.900 - 57 K CA 60.200 - 57 K CB 32.300 - 57 K CG 25.000 - 57 K N 121.600 - 58 S HN 7.710 - 58 S HA 4.240 - 58 S C 174.700 - 58 S CA 61.200 - 58 S CB 63.100 - 58 S N 115.900 - 59 L HN 6.860 - 59 L HA 3.970 - 59 L C 176.400 - 59 L CA 54.600 - 59 L CB 42.200 - 59 L CG 25.000 - 59 L N 121.300 - 60 S HN 6.930 - 60 S HA 4.380 - 60 S C 172.000 - 60 S CA 60.600 - 60 S CB 65.900 - 60 S N 111.800 - 61 H HN 9.600 - 61 H HA 4.710 - 61 H C 175.100 - 61 H CA 54.500 - 61 H CB 29.400 - 61 H N 122.000 - 62 K HN 8.760 - 62 K HA 3.870 - 62 K C 177.200 - 62 K CA 57.700 - 62 K CB 33.300 - 62 K CG 25.500 - 62 K N 123.800 - 63 Q HN 8.360 - 63 Q HA 4.090 - 63 Q C 175.700 - 63 Q CA 56.700 - 63 Q CB 28.100 - 63 Q CG 33.800 - 63 Q N 120.900 - 64 L HN 8.190 - 64 L HA 4.180 - 64 L C 177.900 - 64 L CA 55.700 - 64 L CB 42.200 - 64 L CG 28.100 - 64 L N 122.290 - 65 L HN 9.460 - 65 L HA 4.400 - 65 L C 176.800 - 65 L CA 55.200 - 65 L CB 41.200 - 65 L CG 27.000 - 65 L N 125.600 - 66 M HN 8.070 - 66 M HA 4.460 - 66 M C 177.300 - 66 M CA 56.200 - 66 M CB 33.500 - 66 M CG 31.900 - 66 M N 122.600 - 67 S HN 8.340 - 67 S HA 5.090 - 67 S CA 56.100 - 67 S CB 63.800 - 67 S N 114.300 - 68 P HA 4.030 - 68 P C 177.100 - 68 P CA 63.900 - 68 P CB 31.800 - 68 P CG 30.300 - 69 G HN 8.980 - 69 G HA2 4.460 - 69 G HA3 3.650 - 69 G C 174.600 - 69 G CA 45.200 - 69 G N 113.600 - 70 Q HN 7.500 - 70 Q HA 4.430 - 70 Q C 174.500 - 70 Q CA 56.800 - 70 Q CB 31.000 - 70 Q CG 35.000 - 70 Q N 120.600 - 71 S HN 8.630 - 71 S HA 5.740 - 71 S C 173.600 - 71 S CA 56.400 - 71 S CB 67.400 - 71 S N 116.700 - 72 T HN 8.700 - 72 T HA 4.620 - 72 T C 171.900 - 72 T CA 60.600 - 72 T CB 69.200 - 72 T N 116.900 - 73 S HN 8.130 - 73 S HA 5.680 - 73 S C 173.600 - 73 S CA 57.500 - 73 S CB 66.000 - 73 S N 118.600 - 74 T HN 9.490 - 74 T HA 4.710 - 74 T C 173.200 - 74 T CA 62.200 - 74 T CB 72.500 - 74 T N 121.900 - 75 T HN 9.100 - 75 T HA 4.880 - 75 T C 174.200 - 75 T CA 61.900 - 75 T CB 69.600 - 75 T N 127.800 - 76 F HN 9.150 - 76 F HA 4.050 - 76 F CA 56.500 - 76 F CB 38.200 - 76 F N 132.300 - 77 P HA 4.400 - 77 P C 177.300 - 77 P CA 62.100 - 77 P CB 32.700 - 77 P CG 27.500 - 78 A HN 8.820 - 78 A HA 3.750 - 78 A C 176.800 - 78 A CA 54.500 - 78 A CB 18.100 - 78 A N 123.900 - 79 D HN 7.970 - 79 D HA 4.580 - 79 D C 176.000 - 79 D CA 51.600 - 79 D CB 39.500 - 79 D N 113.800 - 80 A HN 7.530 - 80 A HA 4.390 - 80 A CA 50.700 - 80 A CB 17.300 - 80 A N 125.200 - 81 P HA 4.340 - 81 P CA 62.300 - 81 P CB 32.100 - 81 P CG 27.500 - 82 A HN 8.350 - 82 A HA 4.140 - 82 A C 177.300 - 82 A CA 52.300 - 82 A CB 19.000 - 82 A N 125.300 - 83 G HN 8.820 - 83 G HA2 4.700 - 83 G HA3 3.820 - 83 G C 172.500 - 83 G CA 43.600 - 83 G N 108.100 - 84 E HN 8.460 - 84 E HA 4.980 - 84 E C 176.100 - 84 E CA 56.700 - 84 E CB 36.300 - 84 E CG 37.300 - 84 E N 120.500 - 85 Y HN 10.140 - 85 Y HA 5.230 - 85 Y C 175.900 - 85 Y CA 57.100 - 85 Y CB 39.400 - 85 Y N 126.200 - 86 T HN 8.600 - 86 T HA 5.030 - 86 T C 173.500 - 86 T CA 64.000 - 86 T CB 69.600 - 86 T N 122.200 - 87 F HN 8.540 - 87 F HA 5.070 - 87 F CA 54.700 - 87 F CB 40.300 - 87 F N 127.100 - 88 Y HN 8.910 - 88 Y HA 5.310 - 88 Y C 171.900 - 88 Y CA 55.300 - 88 Y CB 40.800 - 88 Y N 116.000 - 89 C HN 7.720 - 89 C HA 5.280 - 89 C C 178.500 - 89 C CA 56.900 - 89 C CB 33.400 - 89 C N 125.900 - 90 E HN 9.990 - 90 E HA 4.270 - 90 E CA 61.800 - 90 E CB 27.500 - 90 E CG 39.700 - 90 E N 126.300 - 91 P HA 4.110 - 91 P C 179.500 - 91 P CA 66.200 - 91 P CB 30.400 - 91 P CG 27.700 - 92 H HN 8.550 - 92 H HA 5.140 - 92 H C 177.200 - 92 H CA 56.000 - 92 H CB 32.900 - 92 H N 116.400 - 93 R HN 8.430 - 93 R HA 3.900 - 93 R CA 61.000 - 93 R CB 30.200 - 93 R CG 26.200 - 93 R N 130.100 - 94 G HN 9.070 - 94 G HA2 3.850 - 94 G C 174.500 - 94 G CA 46.200 - 94 G N 108.300 - 95 A HN 7.510 - 95 A HA 4.570 - 95 A C 178.100 - 95 A CA 51.400 - 95 A CB 19.500 - 95 A N 122.400 - 96 G HN 8.040 - 96 G HA2 4.490 - 96 G HA3 3.760 - 96 G C 174.100 - 96 G CA 45.100 - 96 G N 107.100 - 97 M HN 7.600 - 97 M HA 4.500 - 97 M C 171.900 - 97 M CA 57.900 - 97 M CB 30.800 - 97 M CG 37.200 - 97 M N 125.100 - 98 V HN 7.920 - 98 V HA 4.870 - 98 V C 175.300 - 98 V CA 60.900 - 98 V CB 36.500 - 98 V N 126.600 - 99 G HN 8.930 - 99 G HA2 4.650 - 99 G HA3 2.510 - 99 G C 171.600 - 99 G CA 44.100 - 99 G N 118.700 - 100 K HN 8.230 - 100 K HA 5.340 - 100 K CA 55.400 - 100 K CB 37.000 - 100 K CG 24.700 - 100 K N 118.300 - 101 I HN 9.450 - 101 I HA 4.940 - 101 I C 175.300 - 101 I CA 59.100 - 101 I CB 42.300 - 101 I N 128.300 - 102 T HN 9.220 - 102 T HA 5.050 - 102 T C 173.300 - 102 T CA 61.900 - 102 T CB 69.800 - 102 T N 126.700 - 103 V HN 9.300 - 103 V HA 4.170 - 103 V C 176.000 - 103 V CA 61.100 - 103 V CB 32.000 - 103 V N 129.400 - 104 A HN 9.220 - 104 A HA 4.420 - 104 A C 175.500 - 104 A CA 52.000 - 104 A CB 20.500 - 104 A N 134.400 - 105 G HN 7.780 - 105 G HA2 3.820 - 105 G HA3 3.690 - 105 G CA 45.900 - 105 G N 114.600 - -S2 -1 0.797356980276 E -2 0.804041630977 T -3 0.816245859712 Y -4 0.828409828747 T -5 0.838077012678 V -6 0.838090845576 K -7 0.836468365923 L -8 0.838550827543 G -9 0.841272728488 S -10 0.837118496517 D -11 0.796372845643 K -12 0.7815629349 G -13 0.799755187348 L -14 0.853017346887 L -15 0.89072118599 V -16 0.878651119386 F -17 0.863644367862 E -18 0.860162539783 P -19 0.861801866892 A -20 0.879516442611 K -21 0.881072649191 L -22 0.894354668551 T -23 0.886422740704 I -24 0.873261198588 K -25 0.851856922957 P -26 0.835466875952 G -27 0.837986007155 D -28 0.849034266496 T -29 0.866220989938 V -30 0.870679542195 E -31 0.873020059309 F -32 0.872681579591 L -33 0.879002910977 N -34 0.886896243041 N -35 0.895950501193 K -36 0.905061526314 V -37 0.914709748002 P -38 0.918212135956 P -39 0.913148552472 H -40 0.88913622131 N -41 0.864359724802 V -42 0.845744881464 V -43 0.846302037879 F -44 0.851865361994 D -45 0.852140545773 A -46 0.83563257854 A -47 0.817734209349 L -48 0.81399006004 N -49 0.824498794346 P -50 0.850196398256 A -51 0.863300558096 K -52 0.88449263742 S -53 0.886248534712 A -54 0.897483958917 D -55 0.892739704261 L -56 0.892794483556 A -57 0.874975218008 K -58 0.856571315419 S -59 0.83327366584 L -60 0.811701673256 S -61 0.75452074712 H -62 0.691911386056 K -63 0.631257743683 Q -64 0.606577500967 L -65 0.6248935461 L -66 0.659607073556 M -67 0.708585172439 S -68 0.725232186122 P -69 0.767717450249 G -70 0.805566586831 Q -71 0.858357773224 S -72 0.871502194264 T -73 0.877013890419 S -74 0.86620114081 T -75 0.856793556897 T -76 0.843214346656 F -77 0.824165544159 P -78 0.800090854693 A -79 0.754155220894 D -80 0.689892494485 A -81 0.687485281215 P -82 0.7169919925 A -83 0.80015256457 G -84 0.837231775607 E -85 0.871173126733 Y -86 0.896193814073 T -87 0.916787064977 F -88 0.932800683767 Y -89 0.936585997697 C -90 0.931091500722 E -91 0.913098114693 P -92 0.885056216405 H -93 0.855279020813 R -94 0.783797907174 G -95 0.774677642757 A -96 0.785355904157 G -97 0.865329536226 M -98 0.89843911823 V -99 0.917581185041 G -100 0.912295062383 K -101 0.898250187063 I -102 0.871004228362 T -103 0.847712264366 V -104 0.827383573522 A -105 0.821836426419 G - -pH -5.00 diff --git a/train_model/shifts/5506.tab b/train_model/shifts/5506.tab deleted file mode 100644 index 5ececba..0000000 --- a/train_model/shifts/5506.tab +++ /dev/null @@ -1,745 +0,0 @@ - -DATA SEQUENCE FRScEVPTRL NSASLKQPYI TQNYFPVGTV VEYEcRPGYR REPSLSPKLT -DATA SEQUENCE cLQNLKWSTA VEFcKKKScP NPGEIRNGQI DVPGGILFGA TISFScNTGY -DATA SEQUENCE KLFGSTSSFc LISGSSVQWS DPLPEcRE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 F N 121.131 - 1 F HN 8.060 - 1 F CA 57.353 - 1 F HA 4.277 - 1 F CB 39.303 - 2 R N 123.571 - 2 R HN 8.210 - 2 R CA 55.843 - 2 R HA 4.527 - 2 R CB 31.013 - 3 S N 115.301 - 3 S HN 7.910 - 3 S CA 56.103 - 3 S HA 4.887 - 3 S CB 66.053 - 4 c N 122.471 - 4 c HN 8.790 - 4 c CA 61.423 - 4 c HA 4.507 - 4 c CB 43.113 - 5 E N 121.041 - 5 E HN 8.710 - 5 E CA 55.883 - 5 E HA 4.687 - 5 E CB 31.083 - 5 E CG 36.313 - 6 V N 122.671 - 6 V HN 8.330 - 6 V CA 62.343 - 6 V HA 4.267 - 6 V CB 32.963 - 7 P CA 62.893 - 7 P HA 2.907 - 7 P CB 31.593 - 7 P CG 26.893 - 8 T N 114.811 - 8 T HN 6.520 - 8 T CA 62.893 - 8 T HA 3.887 - 8 T CB 69.813 - 9 R N 129.011 - 9 R HN 8.490 - 9 R CA 56.493 - 9 R HA 4.527 - 9 R CB 30.133 - 10 L N 127.171 - 10 L HN 8.890 - 10 L CA 53.363 - 10 L HA 4.727 - 10 L CB 44.063 - 11 N N 121.151 - 11 N HN 9.520 - 11 N CA 55.363 - 11 N HA 4.567 - 11 N CB 38.573 - 12 S N 111.031 - 12 S HN 8.130 - 12 S CA 57.633 - 12 S HA 2.817 - 12 S CB 65.433 - 13 A N 121.921 - 13 A HN 6.690 - 13 A CA 51.693 - 13 A HA 5.237 - 13 A CB 24.853 - 14 S N 115.361 - 14 S HN 9.290 - 14 S CA 56.493 - 14 S HA 4.907 - 14 S CB 65.873 - 15 L N 126.391 - 15 L HN 8.610 - 15 L CA 55.803 - 15 L HA 3.747 - 15 L CB 43.373 - 15 L CG 26.573 - 16 K HN 8.180 - 17 Q HN 7.450 - 17 Q CG 35.773 - 18 P CA 63.393 - 18 P HA 4.987 - 18 P CB 33.953 - 18 P CG 23.963 - 19 Y HN 7.070 - 19 Y CA 59.343 - 19 Y HA 4.597 - 19 Y CB 37.903 - 20 I N 114.851 - 20 I HN 7.340 - 20 I CA 63.033 - 20 I HA 4.117 - 20 I CB 38.213 - 21 T HN 7.430 - 21 T CA 60.993 - 21 T HA 4.697 - 21 T CB 69.033 - 22 Q N 123.801 - 22 Q HN 7.390 - 22 Q CA 56.053 - 22 Q HA 4.367 - 22 Q CB 30.023 - 23 N N 117.701 - 23 N HN 8.390 - 23 N CA 53.183 - 23 N HA 4.997 - 23 N CB 40.393 - 24 Y N 120.691 - 24 Y HN 7.030 - 24 Y CA 56.783 - 24 Y HA 4.947 - 24 Y CB 40.123 - 25 F N 124.231 - 25 F HN 8.730 - 25 F HA 4.777 - 26 P CA 61.943 - 26 P HA 4.517 - 26 P CB 30.663 - 27 V HN 8.330 - 27 V CA 65.753 - 27 V HA 3.337 - 27 V CB 31.773 - 28 G N 116.401 - 28 G HN 8.950 - 28 G HA2 4.400 - 28 G HA3 4.400 - 29 T HN 8.250 - 29 T CA 65.543 - 29 T HA 4.197 - 29 T CB 69.623 - 30 V N 127.021 - 30 V HN 8.200 - 30 V CA 60.633 - 30 V HA 5.357 - 30 V CB 34.043 - 31 V N 117.831 - 31 V HN 8.660 - 31 V CA 58.403 - 31 V HA 3.557 - 31 V CB 33.923 - 32 E N 118.691 - 32 E HN 5.580 - 32 E CA 55.043 - 32 E HA 5.117 - 32 E CB 34.193 - 33 Y HN 8.190 - 33 Y CA 57.143 - 33 Y HA 5.147 - 33 Y CB 42.943 - 34 E N 116.801 - 34 E HN 9.340 - 34 E CA 53.323 - 34 E HA 4.957 - 34 E CB 33.133 - 34 E CG 34.703 - 35 c N 120.001 - 35 c HN 8.900 - 35 c CA 53.503 - 35 c HA 5.117 - 35 c CB 36.423 - 36 R N 124.121 - 36 R HN 7.890 - 36 R HA 4.577 - 37 P CA 64.133 - 37 P HA 4.417 - 37 P CB 31.793 - 37 P CG 27.863 - 38 G N 111.001 - 38 G HN 8.270 - 38 G CA 43.893 - 38 G HA2 2.260 - 38 G HA3 2.980 - 39 Y N 117.141 - 39 Y HN 8.000 - 39 Y CA 56.553 - 39 Y HA 5.177 - 39 Y CB 41.063 - 40 R N 117.951 - 40 R HN 9.840 - 40 R CA 53.223 - 40 R HA 5.047 - 40 R CB 33.643 - 40 R CG 28.603 - 41 R N 124.771 - 41 R HN 8.830 - 41 R CA 56.103 - 41 R HA 4.727 - 41 R CB 30.533 - 41 R CG 27.593 - 42 E N 127.121 - 42 E HN 8.440 - 42 E CA 52.293 - 42 E HA 5.107 - 42 E CB 30.193 - 42 E CG 35.993 - 43 P CA 65.113 - 43 P HA 4.377 - 43 P CB 32.343 - 43 P CG 27.533 - 44 S N 111.491 - 44 S HN 8.230 - 44 S CA 59.603 - 44 S HA 4.457 - 44 S CB 63.293 - 45 L N 122.871 - 45 L HN 7.700 - 45 L CA 53.353 - 45 L HA 4.897 - 45 L CB 44.493 - 45 L CG 26.593 - 46 S N 117.701 - 46 S HN 8.390 - 46 S CA 56.113 - 46 S HA 4.837 - 46 S CB 64.193 - 47 P CA 61.273 - 47 P HA 2.817 - 47 P CB 29.703 - 47 P CG 27.493 - 48 K N 119.191 - 48 K HN 7.250 - 48 K CA 54.893 - 48 K HA 5.437 - 48 K CB 36.393 - 49 L N 121.041 - 49 L HN 8.150 - 49 L CA 53.963 - 49 L HA 4.747 - 49 L CB 47.133 - 49 L CG 27.803 - 50 T N 116.861 - 50 T HN 8.640 - 50 T CA 61.473 - 50 T HA 5.617 - 50 T CB 71.793 - 51 c N 127.491 - 51 c HN 8.580 - 51 c CA 55.293 - 51 c HA 3.867 - 51 c CB 38.043 - 52 L HN 8.470 - 52 L CA 54.593 - 52 L HA 4.487 - 52 L CB 42.273 - 52 L CG 25.963 - 53 Q N 116.411 - 53 Q HN 8.280 - 53 Q CA 58.463 - 53 Q HA 4.067 - 53 Q CB 28.233 - 54 N N 114.891 - 54 N HN 7.650 - 54 N CA 52.183 - 54 N HA 4.627 - 54 N CB 36.273 - 55 L N 114.241 - 55 L HN 8.430 - 55 L CA 56.163 - 55 L HA 3.877 - 55 L CB 36.603 - 55 L CG 27.003 - 56 K N 118.311 - 56 K HN 7.040 - 56 K CA 53.413 - 56 K HA 4.547 - 56 K CB 34.503 - 56 K CG 25.243 - 57 W N 120.631 - 57 W HN 7.960 - 57 W CA 57.103 - 57 W HA 5.047 - 57 W CB 30.993 - 58 S N 117.781 - 58 S HN 9.040 - 58 S CA 58.863 - 58 S HA 4.617 - 58 S CB 63.663 - 59 T N 114.921 - 59 T HN 8.050 - 59 T CA 64.163 - 59 T HA 4.167 - 59 T CB 69.623 - 60 A N 130.911 - 60 A HN 8.510 - 60 A CA 51.833 - 60 A HA 4.557 - 60 A CB 19.603 - 61 V N 116.641 - 61 V HN 7.190 - 61 V CA 59.513 - 61 V HA 4.467 - 61 V CB 33.443 - 62 E N 120.931 - 62 E HN 8.190 - 62 E CA 55.823 - 62 E HA 4.227 - 62 E CB 27.593 - 62 E CG 35.593 - 63 F N 119.191 - 63 F HN 6.820 - 63 F CA 58.003 - 63 F HA 4.537 - 63 F CB 39.023 - 64 c N 119.951 - 64 c HN 7.660 - 64 c CA 55.173 - 64 c HA 5.597 - 64 c CB 45.703 - 65 K N 121.671 - 65 K HN 9.340 - 65 K CA 54.013 - 65 K HA 4.957 - 65 K CB 36.143 - 65 K CG 24.883 - 66 K N 123.341 - 66 K HN 8.920 - 66 K CA 58.823 - 66 K HA 3.667 - 66 K CB 35.463 - 67 K N 121.251 - 67 K HN 8.410 - 67 K CA 56.943 - 67 K HA 4.147 - 67 K CB 29.733 - 68 S N 121.561 - 68 S HN 9.990 - 68 S CA 61.063 - 68 S HA 4.787 - 68 S CB 63.563 - 69 c N 121.761 - 69 c HN 8.070 - 69 c CA 51.393 - 69 c HA 4.377 - 69 c CB 43.093 - 71 N HA 4.137 - 72 P CA 63.993 - 72 P HA 4.257 - 72 P CB 31.893 - 72 P CG 25.493 - 73 G HN 7.660 - 73 G CA 44.463 - 73 G HA2 4.150 - 73 G HA3 3.590 - 74 E N 119.501 - 74 E HN 7.770 - 74 E CA 54.923 - 74 E HA 4.557 - 74 E CB 32.873 - 75 I N 122.031 - 75 I HN 8.640 - 75 I CA 59.673 - 75 I HA 4.177 - 75 I CB 40.873 - 76 R N 129.951 - 76 R HN 8.500 - 76 R CA 57.593 - 76 R HA 4.117 - 76 R CB 29.163 - 76 R CG 26.093 - 77 N N 118.411 - 77 N HN 9.010 - 77 N CA 55.793 - 77 N HA 3.947 - 77 N CB 36.053 - 78 G HN 7.530 - 78 G CA 46.303 - 78 G HA2 4.410 - 78 G HA3 4.060 - 79 Q N 118.331 - 79 Q HN 8.710 - 79 Q CA 54.873 - 79 Q HA 4.857 - 79 Q CB 33.573 - 80 I N 122.051 - 80 I HN 8.300 - 80 I CA 60.503 - 80 I HA 4.787 - 80 I CB 39.713 - 81 D N 130.211 - 81 D HN 9.310 - 81 D CA 53.603 - 81 D HA 4.957 - 81 D CB 42.363 - 82 V HN 8.310 - 82 V CA 58.813 - 82 V HA 4.807 - 82 V CB 31.753 - 83 P CA 64.533 - 83 P HA 4.617 - 83 P CB 32.053 - 83 P CG 26.993 - 84 G N 109.601 - 84 G HN 9.070 - 84 G CA 45.783 - 84 G HA2 4.660 - 84 G HA3 3.580 - 85 G N 108.931 - 85 G HN 7.730 - 85 G CA 44.613 - 85 G HA2 4.190 - 85 G HA3 3.820 - 86 I HN 8.070 - 86 I CA 60.583 - 86 I HA 4.917 - 86 I CB 38.953 - 87 L HN 7.680 - 87 L CA 53.923 - 87 L HA 4.717 - 87 L CB 43.293 - 88 F N 117.311 - 88 F HN 8.060 - 88 F CA 58.753 - 88 F HA 4.737 - 88 F CB 40.093 - 89 G N 118.441 - 89 G HN 8.770 - 89 G CA 44.213 - 89 G HA2 3.920 - 89 G HA3 3.180 - 90 A N 124.561 - 90 A HN 8.400 - 90 A CA 52.743 - 90 A HA 4.477 - 90 A CB 21.483 - 91 T N 114.251 - 91 T HN 8.070 - 91 T CA 61.343 - 91 T HA 5.497 - 91 T CB 71.093 - 92 I N 122.311 - 92 I HN 8.850 - 92 I CA 59.643 - 92 I HA 5.027 - 92 I CB 40.253 - 93 S N 114.131 - 93 S HN 8.020 - 93 S CA 56.853 - 93 S HA 4.697 - 93 S CB 65.863 - 94 F N 121.901 - 94 F HN 7.810 - 94 F CA 54.383 - 94 F HA 5.707 - 94 F CB 43.333 - 95 S N 113.701 - 95 S HN 8.440 - 95 S CA 57.533 - 95 S HA 4.697 - 95 S CB 65.713 - 96 c N 116.371 - 96 c HN 8.670 - 96 c CA 53.093 - 96 c HA 5.477 - 96 c CB 41.303 - 97 N N 122.431 - 97 N HN 8.700 - 97 N CA 52.463 - 97 N HA 4.767 - 97 N CB 38.333 - 98 T N 115.771 - 98 T HN 8.340 - 98 T CA 64.933 - 98 T HA 4.237 - 98 T CB 69.053 - 99 G N 114.971 - 99 G HN 8.930 - 99 G CA 44.743 - 99 G HA2 4.230 - 99 G HA3 3.510 - 100 Y N 119.311 - 100 Y HN 8.220 - 100 Y CA 57.123 - 100 Y HA 4.937 - 100 Y CB 41.183 - 101 K N 123.601 - 101 K HN 9.350 - 101 K CA 54.513 - 101 K HA 4.687 - 101 K CB 36.333 - 102 L N 129.361 - 102 L HN 8.160 - 102 L CA 57.353 - 102 L HA 4.777 - 102 L CB 43.753 - 102 L CG 28.493 - 103 F N 128.831 - 103 F HN 9.490 - 103 F CA 58.103 - 103 F HA 4.787 - 103 F CB 40.633 - 104 G N 114.641 - 104 G HN 8.300 - 104 G CA 43.323 - 104 G HA2 4.620 - 104 G HA3 3.660 - 105 S N 118.441 - 105 S HN 8.770 - 105 S CA 58.643 - 105 S HA 4.677 - 105 S CB 64.163 - 106 T HN 8.230 - 106 T CA 62.703 - 106 T HA 4.707 - 106 T CB 69.583 - 107 S N 115.811 - 107 S HN 7.830 - 107 S CA 57.103 - 107 S HA 4.697 - 107 S CB 66.183 - 108 S N 112.941 - 108 S HN 8.010 - 108 S CA 57.643 - 108 S HA 4.757 - 108 S CB 65.213 - 109 F N 125.031 - 109 F HN 9.260 - 109 F CA 55.723 - 109 F HA 6.107 - 109 F CB 43.073 - 110 c N 125.211 - 110 c HN 8.710 - 110 c CA 55.493 - 110 c HA 4.367 - 110 c CB 39.703 - 111 L CA 53.093 - 111 L CB 40.773 - 112 I HN 7.990 - 112 I CA 61.433 - 112 I HA 4.347 - 112 I CB 39.033 - 113 S N 122.441 - 113 S HN 8.150 - 113 S CA 56.473 - 113 S HA 4.637 - 113 S CB 63.223 - 114 G N 119.081 - 114 G HN 9.010 - 114 G CA 47.183 - 114 G HA2 4.070 - 114 G HA3 3.670 - 115 S N 122.471 - 115 S HN 8.790 - 115 S CA 58.163 - 115 S HA 4.657 - 115 S CB 63.723 - 116 S N 118.281 - 116 S HN 8.010 - 116 S CA 56.243 - 116 S HA 4.757 - 116 S CB 64.963 - 117 V N 117.311 - 117 V HN 8.060 - 117 V CA 59.543 - 117 V HA 5.187 - 117 V CB 33.273 - 118 Q N 120.951 - 118 Q HN 8.990 - 118 Q CA 53.993 - 118 Q HA 4.727 - 118 Q CB 33.243 - 119 W HN 8.310 - 119 W CA 56.793 - 119 W HA 5.137 - 119 W CB 30.133 - 120 S N 113.131 - 120 S HN 8.270 - 120 S CA 56.873 - 120 S HA 4.207 - 120 S CB 65.223 - 121 D N 125.621 - 121 D HN 8.670 - 121 D CA 53.793 - 121 D HA 5.577 - 121 D CB 39.593 - 122 P CA 62.053 - 122 P CB 33.283 - 123 L HN 7.320 - 123 L CA 53.363 - 123 L HA 5.147 - 123 L CB 44.863 - 124 P CA 62.193 - 124 P HA 4.457 - 124 P CB 33.493 - 124 P CG 26.283 - 125 E N 114.231 - 125 E HN 8.110 - 125 E CA 54.343 - 125 E HA 4.667 - 125 E CB 33.813 - 126 c N 122.651 - 126 c HN 8.980 - 126 c CA 53.793 - 126 c HA 5.527 - 126 c CB 40.063 - 127 R N 124.171 - 127 R HN 9.210 - 127 R CA 55.013 - 127 R HA 4.997 - 127 R CB 33.143 - 127 R CG 27.593 - 128 E N 126.281 - 128 E HN 9.150 - 128 E CA 57.953 - 128 E HA 3.697 - 128 E CB 29.853 - 128 E CG 36.203 - -S2 -1 0.702740390467 F -2 0.747349376582 R -3 0.825075437147 S -4 0.844770744608 C -5 0.840707686209 E -6 0.843747331698 V -7 0.857715336892 P -8 0.84721450607 T -9 0.826025504113 R -10 0.836238156973 L -11 0.869721054168 N -12 0.912032035731 S -13 0.908564870177 A -14 0.878761939631 S -15 0.83998760902 L -16 0.82603982624 K -17 0.828208630069 Q -18 0.837889180137 P -19 0.825234033989 Y -20 0.792768269429 I -21 0.747593874677 T -22 0.72215422101 Q -23 0.731079073556 N -24 0.764793721369 Y -25 0.807623799492 F -26 0.845044751006 P -27 0.879834929366 V -28 0.899887365901 G -29 0.911435344372 T -30 0.920187875322 V -31 0.922933700638 V -32 0.921250735524 E -33 0.920324808047 Y -34 0.921437780253 E -35 0.906645127959 C -36 0.889144397413 R -37 0.87641172769 P -38 0.893157402605 G -39 0.899486747699 Y -40 0.903383003613 R -41 0.862648768947 R -42 0.829448593065 E -43 0.796626039049 P -44 0.785641972592 S -45 0.815814671835 L -46 0.857071246756 S -47 0.911885843341 P -48 0.917227969749 K -49 0.918021079486 L -50 0.9110797041 T -51 0.902903990674 C -52 0.861470999989 L -53 0.84304608121 Q -54 0.838201516853 N -55 0.859579757723 L -56 0.844262171783 K -57 0.786929585844 W -58 0.73660462275 S -59 0.741844127394 T -60 0.768419994835 A -61 0.791630528388 V -62 0.808567831467 E -63 0.850125168628 F -64 0.911993421984 C -65 0.909522470508 K -66 0.887322140609 K -67 0.876216083409 K -68 0.892977843366 S -69 0.920342831788 C -71 0.875169069633 N -72 0.793302990827 P -73 0.757588782102 G -74 0.740736304437 E -75 0.787743108765 I -76 0.818105928205 R -77 0.856332967767 N -78 0.850626285004 G -79 0.849581988058 Q -80 0.843038907907 I -81 0.844112718832 D -82 0.834766984398 V -83 0.798865849464 P -84 0.781883921375 G -85 0.774453116591 G -86 0.796913692075 I -87 0.809100027224 L -88 0.793116195151 F -89 0.796988564979 G -90 0.81040220551 A -91 0.858421484097 T -92 0.887130476501 I -93 0.898632067213 S -94 0.914149023 F -95 0.910004085562 S -96 0.914691493491 C -97 0.858735517608 N -98 0.833137886359 T -99 0.812728092735 G -100 0.842040108416 Y -101 0.856021998567 K -102 0.863844817753 L -103 0.837059530517 F -104 0.809869427122 G -105 0.763963127865 S -106 0.760561936184 T -107 0.793109881988 S -108 0.859541543524 S -109 0.909011832882 F -110 0.889299073423 C -111 0.840273120331 L -112 0.798891992722 I -113 0.790328957964 S -114 0.803788695768 G -115 0.833937528952 S -116 0.863901314211 S -117 0.893504283697 V -118 0.880378627769 Q -119 0.86872233732 W -120 0.867018531844 S -121 0.888960073068 D -122 0.889743511488 P -123 0.876530587204 L -124 0.841185076352 P -125 0.816891710522 E -126 0.797195977031 C -127 0.805748600423 R -128 0.810563090739 E - -pH -5.00 diff --git a/train_model/shifts/5513.tab b/train_model/shifts/5513.tab deleted file mode 100644 index 49b6fe5..0000000 --- a/train_model/shifts/5513.tab +++ /dev/null @@ -1,991 +0,0 @@ -REMARK 20 P HA 3.981 100.000 62.087 -REMARK 20 P C 176.074 100.000 62.087 -REMARK 20 P CA 63.315 100.000 62.087 -REMARK 20 P CB 31.875 100.000 62.087 -REMARK 20 P CG 26.320 100.000 62.087 -REMARK 21 A HN 7.375 100.000 62.087 -REMARK 21 A HA 4.447 100.000 62.087 -REMARK 21 A C 174.875 100.000 62.087 -REMARK 21 A CA 51.104 100.000 62.087 -REMARK 21 A CB 16.620 100.000 62.087 -REMARK 21 A N 120.638 100.000 62.087 -REMARK 23 P HA 4.567 100.000 62.087 -REMARK 23 P C 176.649 100.000 62.087 -REMARK 23 P CA 63.840 100.000 62.087 -REMARK 23 P CB 34.842 100.000 62.087 -REMARK 23 P CG 22.864 100.000 62.087 -REMARK 48 D HN 8.568 99.650 62.087 -REMARK 48 D HA 4.497 99.650 62.087 -REMARK 48 D C 176.467 99.650 62.087 -REMARK 48 D CA 54.589 99.650 62.087 -REMARK 48 D CB 39.107 99.650 62.087 -REMARK 48 D N 114.158 99.650 62.087 - -DATA SEQUENCE MAKKVAAQIK LQLPAGKATP APPVGPALGQ HGVNIMEFCK RFNAETADKA -DATA SEQUENCE GMILPVVITV YEDKSFTFII KTPPASFLLK KAAGIEKGSS EPKRKIVGKV -DATA SEQUENCE TRKQIEEIAK TKMPDLNANS LEAAMKIIEG TAKSMGIEVV D - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 A HA 4.063 - 2 A C 176.671 - 2 A CA 51.450 - 2 A CB 19.201 - 3 K HN 8.403 - 3 K HA 4.393 - 3 K C 175.654 - 3 K CA 56.044 - 3 K CB 33.660 - 3 K CG 24.965 - 3 K N 120.870 - 4 K HN 8.901 - 4 K HA 4.356 - 4 K C 174.500 - 4 K CA 56.089 - 4 K CB 33.284 - 4 K CG 24.133 - 4 K N 123.524 - 5 V HN 8.740 - 5 V HA 3.626 - 5 V C 175.464 - 5 V CA 64.241 - 5 V CB 32.853 - 5 V N 125.720 - 6 A HN 9.650 - 6 A HA 4.517 - 6 A C 177.030 - 6 A CA 52.423 - 6 A CB 20.580 - 6 A N 131.338 - 7 A HN 7.877 - 7 A HA 4.382 - 7 A C 174.411 - 7 A CA 51.604 - 7 A CB 21.192 - 7 A N 118.049 - 8 Q HN 8.269 - 8 Q HA 5.309 - 8 Q C 174.714 - 8 Q CA 54.637 - 8 Q CB 31.880 - 8 Q CG 34.537 - 8 Q N 117.803 - 9 I HN 9.230 - 9 I HA 4.298 - 9 I C 173.758 - 9 I CA 60.058 - 9 I CB 41.855 - 9 I N 125.137 - 10 K HN 8.691 - 10 K HA 5.279 - 10 K C 175.267 - 10 K CA 55.084 - 10 K CB 33.241 - 10 K CG 25.220 - 10 K N 127.499 - 11 L HN 8.524 - 11 L HA 4.733 - 11 L C 174.755 - 11 L CA 52.829 - 11 L CB 46.990 - 11 L CG 26.166 - 11 L N 122.652 - 12 Q HN 8.248 - 12 Q HA 5.064 - 12 Q C 175.058 - 12 Q CA 54.693 - 12 Q CB 29.379 - 12 Q CG 33.515 - 12 Q N 119.803 - 13 L HN 8.624 - 13 L HA 5.003 - 13 L C 175.891 - 13 L CA 50.731 - 13 L CB 45.885 - 13 L CG 25.864 - 13 L N 122.465 - 14 P HA 4.716 - 14 P C 176.089 - 14 P CA 61.339 - 14 P CB 30.877 - 14 P CG 26.838 - 15 A HN 8.571 - 15 A HA 3.882 - 15 A C 178.978 - 15 A CA 53.193 - 15 A CB 19.734 - 15 A N 127.642 - 16 G HN 8.454 - 16 G HA2 4.010 - 16 G HA3 3.568 - 16 G C 173.699 - 16 G CA 45.572 - 16 G N 108.919 - 17 K HN 7.708 - 17 K HA 4.669 - 17 K C 175.779 - 17 K CA 54.533 - 17 K CB 33.268 - 17 K CG 24.000 - 17 K N 119.654 - 18 A HN 10.054 - 18 A HA 4.441 - 18 A C 177.728 - 18 A CA 53.591 - 18 A CB 19.193 - 18 A N 125.580 - 19 T HN 7.949 - 19 T HA 3.820 - 19 T C 172.146 - 19 T CA 59.719 - 19 T CB 69.807 - 19 T N 113.992 - 24 V HN 8.154 - 24 V HA 3.202 - 24 V C 177.137 - 24 V CA 67.191 - 24 V CB 31.379 - 24 V N 127.136 - 25 G HN 6.861 - 25 G HA2 4.194 - 25 G HA3 3.665 - 25 G C 174.910 - 25 G CA 48.880 - 25 G N 103.379 - 26 P HA 4.296 - 26 P C 178.492 - 26 P CA 64.343 - 26 P CB 31.547 - 26 P CG 27.219 - 27 A HN 6.988 - 27 A HA 4.220 - 27 A C 178.955 - 27 A CA 54.339 - 27 A CB 18.805 - 27 A N 116.921 - 28 L HN 7.951 - 28 L HA 4.076 - 28 L C 179.912 - 28 L CA 56.781 - 28 L CB 41.339 - 28 L CG 28.260 - 28 L N 114.104 - 29 G HN 8.758 - 29 G HA2 4.073 - 29 G HA3 3.996 - 29 G C 177.231 - 29 G CA 46.921 - 29 G N 109.694 - 30 Q HN 7.430 - 30 Q HA 4.097 - 30 Q C 175.689 - 30 Q CA 57.265 - 30 Q CB 27.551 - 30 Q CG 32.601 - 30 Q N 118.214 - 31 H HN 7.059 - 31 H HA 4.730 - 31 H C 174.974 - 31 H CA 55.433 - 31 H CB 31.909 - 31 H N 114.580 - 32 G HN 7.764 - 32 G HA2 4.000 - 32 G HA3 3.938 - 32 G C 173.675 - 32 G CA 46.183 - 32 G N 106.310 - 33 V HN 6.861 - 33 V HA 3.910 - 33 V C 174.618 - 33 V CA 61.431 - 33 V CB 32.760 - 33 V N 116.820 - 34 N HN 8.843 - 34 N HA 4.635 - 34 N C 174.319 - 34 N CA 53.260 - 34 N CB 37.064 - 34 N N 123.542 - 35 I HN 8.111 - 35 I HA 3.352 - 35 I C 177.796 - 35 I CA 64.751 - 35 I CB 38.254 - 35 I N 129.166 - 36 M HN 8.467 - 36 M HA 4.299 - 36 M C 178.883 - 36 M CA 57.754 - 36 M CB 30.391 - 36 M CG 32.491 - 36 M N 119.225 - 37 E HN 7.972 - 37 E HA 4.130 - 37 E C 178.856 - 37 E CA 58.894 - 37 E CB 29.033 - 37 E CG 35.710 - 37 E N 121.188 - 38 F HN 8.085 - 38 F HA 4.061 - 38 F C 175.662 - 38 F CA 62.531 - 38 F CB 37.260 - 38 F N 118.645 - 39 C HN 8.361 - 39 C HA 3.315 - 39 C C 175.446 - 39 C CA 64.631 - 39 C CB 26.337 - 39 C N 116.564 - 40 K HN 8.152 - 40 K HA 3.969 - 40 K C 179.761 - 40 K CA 59.542 - 40 K CB 32.393 - 40 K CG 24.615 - 40 K N 118.044 - 41 R HN 8.115 - 41 R HA 4.229 - 41 R C 178.516 - 41 R CA 59.178 - 41 R CB 30.875 - 41 R CG 27.092 - 41 R N 119.008 - 42 F HN 8.847 - 42 F HA 3.678 - 42 F C 179.019 - 42 F CA 61.857 - 42 F CB 38.288 - 42 F N 119.887 - 43 N HN 8.896 - 43 N HA 4.145 - 43 N C 177.113 - 43 N CA 55.730 - 43 N CB 35.908 - 43 N N 121.017 - 44 A HN 7.736 - 44 A HA 4.243 - 44 A C 180.397 - 44 A CA 54.578 - 44 A CB 18.005 - 44 A N 121.049 - 45 E HN 7.722 - 45 E HA 4.260 - 45 E C 177.745 - 45 E CA 57.952 - 45 E CB 29.579 - 45 E CG 36.204 - 45 E N 115.302 - 46 T HN 7.367 - 46 T HA 4.371 - 46 T C 174.909 - 46 T CA 61.043 - 46 T CB 69.477 - 46 T N 104.236 - 47 A HN 7.232 - 47 A HA 3.864 - 47 A C 178.589 - 47 A CA 55.490 - 47 A CB 18.181 - 47 A N 125.622 - 49 K HN 7.752 - 49 K HA 4.475 - 49 K C 173.798 - 49 K CA 54.710 - 49 K CB 31.911 - 49 K CG 24.915 - 49 K N 120.705 - 50 A HN 7.018 - 50 A HA 3.935 - 50 A C 177.617 - 50 A CA 54.031 - 50 A CB 18.440 - 50 A N 119.838 - 51 G HN 9.124 - 51 G HA2 4.495 - 51 G HA3 3.637 - 51 G C 174.437 - 51 G CA 44.548 - 51 G N 111.619 - 52 M HN 8.032 - 52 M HA 4.634 - 52 M C 175.114 - 52 M CA 55.036 - 52 M CB 34.661 - 52 M CG 32.106 - 52 M N 118.594 - 53 I HN 7.998 - 53 I HA 4.317 - 53 I C 175.230 - 53 I CA 59.972 - 53 I CB 36.720 - 53 I N 123.939 - 54 L HN 9.199 - 54 L HA 5.097 - 54 L C 175.249 - 54 L CA 50.731 - 54 L CB 43.772 - 54 L CG 26.392 - 54 L N 127.936 - 55 P HA 5.024 - 55 P C 175.537 - 55 P CA 61.507 - 55 P CB 30.908 - 55 P CG 27.458 - 56 V HN 9.137 - 56 V HA 5.262 - 56 V C 174.518 - 56 V CA 59.164 - 56 V CB 35.162 - 56 V N 122.793 - 57 V HN 8.732 - 57 V HA 4.883 - 57 V C 176.646 - 57 V CA 61.518 - 57 V CB 32.700 - 57 V N 125.863 - 58 I HN 9.979 - 58 I HA 4.766 - 58 I C 174.892 - 58 I CA 60.600 - 58 I CB 40.184 - 58 I N 132.458 - 59 T HN 9.461 - 59 T HA 4.527 - 59 T C 171.649 - 59 T CA 62.818 - 59 T CB 69.507 - 59 T N 125.933 - 60 V HN 8.731 - 60 V HA 4.540 - 60 V C 175.610 - 60 V CA 60.215 - 60 V CB 32.973 - 60 V N 125.455 - 61 Y HN 8.927 - 61 Y HA 5.158 - 61 Y C 178.020 - 61 Y CA 58.161 - 61 Y CB 39.362 - 61 Y N 126.461 - 62 E HN 8.853 - 62 E HA 4.126 - 62 E C 175.405 - 62 E CA 59.132 - 62 E CB 29.321 - 62 E CG 36.057 - 62 E N 120.069 - 63 D HN 7.820 - 63 D HA 4.689 - 63 D C 176.519 - 63 D CA 53.102 - 63 D CB 39.394 - 63 D N 116.652 - 64 K HN 8.423 - 64 K HA 3.811 - 64 K C 175.293 - 64 K CA 58.965 - 64 K CB 28.619 - 64 K CG 25.365 - 64 K N 112.682 - 65 S HN 8.118 - 65 S HA 4.607 - 65 S C 172.522 - 65 S CA 58.923 - 65 S CB 64.416 - 65 S N 114.431 - 66 F HN 8.252 - 66 F HA 6.318 - 66 F C 174.775 - 66 F CA 56.111 - 66 F CB 42.557 - 66 F N 112.049 - 67 T HN 9.292 - 67 T HA 4.664 - 67 T C 172.684 - 67 T CA 59.911 - 67 T CB 72.334 - 67 T N 112.484 - 68 F HN 8.612 - 68 F HA 5.987 - 68 F C 172.834 - 68 F CA 56.019 - 68 F CB 42.536 - 68 F N 115.657 - 69 I HN 8.619 - 69 I HA 4.717 - 69 I C 174.286 - 69 I CA 58.993 - 69 I CB 42.063 - 69 I N 117.166 - 70 I HN 8.856 - 70 I HA 4.873 - 70 I C 176.131 - 70 I CA 59.587 - 70 I CB 38.556 - 70 I N 124.821 - 71 K HN 8.474 - 71 K HA 4.735 - 71 K C 175.280 - 71 K CA 54.220 - 71 K CB 32.384 - 71 K CG 24.309 - 71 K N 127.314 - 72 T HN 8.196 - 72 T HA 4.620 - 72 T C 172.592 - 72 T CA 59.610 - 72 T CB 69.051 - 72 T N 112.892 - 75 A N 122.563 - 75 A HN 7.098 - 76 S N 110.818 - 76 S HN 7.098 - 77 F N 121.005 - 77 F HN 8.162 - 78 L N 118.147 - 78 L HN 7.719 - 79 L HN 8.708 - 79 L HA 3.917 - 79 L C 175.731 - 79 L CA 57.300 - 79 L CB 41.591 - 79 L CG 26.127 - 79 L N 121.017 - 80 K HN 7.750 - 80 K HA 3.671 - 80 K C 178.449 - 80 K CA 60.259 - 80 K CB 31.811 - 80 K CG 23.786 - 80 K N 118.048 - 81 K HN 7.752 - 81 K HA 4.008 - 81 K C 179.576 - 81 K CA 58.216 - 81 K CB 31.811 - 81 K CG 23.997 - 81 K N 118.046 - 82 A HN 8.006 - 82 A HA 4.105 - 82 A C 178.194 - 82 A CA 54.580 - 82 A CB 17.963 - 82 A N 122.931 - 83 A HN 7.940 - 83 A HA 4.547 - 83 A C 177.551 - 83 A CA 51.604 - 83 A CB 19.358 - 83 A N 116.628 - 84 G HN 7.788 - 84 G HA2 4.069 - 84 G HA3 4.038 - 84 G C 175.084 - 84 G CA 46.094 - 84 G N 107.395 - 85 I HN 7.904 - 85 I HA 4.429 - 85 I C 175.685 - 85 I CA 60.547 - 85 I CB 38.382 - 85 I N 114.757 - 86 E HN 8.623 - 86 E HA 4.237 - 86 E C 176.161 - 86 E CA 56.781 - 86 E CB 29.628 - 86 E CG 35.818 - 86 E N 124.070 - 87 K HN 8.286 - 87 K HA 4.382 - 87 K C 176.576 - 87 K CA 56.175 - 87 K CB 32.842 - 87 K CG 24.615 - 87 K N 121.039 - 88 G HN 8.403 - 88 G HA2 4.052 - 88 G HA3 4.003 - 88 G C 173.795 - 88 G CA 44.863 - 88 G N 109.476 - 89 S HN 8.301 - 89 S HA 4.512 - 89 S C 174.729 - 89 S CA 57.963 - 89 S CB 63.897 - 89 S N 115.167 - 90 S HN 8.521 - 90 S HA 4.507 - 90 S C 173.921 - 90 S CA 58.277 - 90 S CB 63.423 - 90 S N 118.117 - 91 E HN 8.238 - 91 E HA 4.659 - 91 E C 174.336 - 91 E CA 54.177 - 91 E CB 29.748 - 91 E CG 35.734 - 91 E N 123.029 - 92 P HA 4.379 - 92 P C 176.957 - 92 P CA 63.732 - 92 P CB 31.944 - 92 P CG 27.128 - 93 K HN 8.458 - 93 K HA 4.266 - 93 K C 176.351 - 93 K CA 56.444 - 93 K CB 32.112 - 93 K CG 24.235 - 93 K N 118.692 - 94 R HN 7.975 - 94 R HA 4.389 - 94 R C 175.393 - 94 R CA 55.564 - 94 R CB 31.098 - 94 R CG 26.847 - 94 R N 120.192 - 95 K HN 8.318 - 95 K HA 4.279 - 95 K C 175.822 - 95 K CA 56.706 - 95 K CB 32.619 - 95 K CG 24.382 - 95 K N 122.012 - 96 I HN 8.062 - 96 I HA 4.472 - 96 I C 176.087 - 96 I CA 59.576 - 96 I CB 38.066 - 96 I N 121.605 - 97 V HN 8.619 - 97 V HA 4.335 - 97 V C 175.848 - 97 V CA 61.555 - 97 V CB 32.759 - 97 V N 122.937 - 98 G HN 8.228 - 98 G HA2 4.156 - 98 G HA3 3.858 - 98 G C 170.756 - 98 G CA 45.060 - 98 G N 109.188 - 99 K HN 8.534 - 99 K HA 5.580 - 99 K C 174.767 - 99 K CA 54.538 - 99 K CB 36.058 - 99 K CG 24.143 - 99 K N 119.798 - 100 V HN 8.701 - 100 V HA 4.832 - 100 V C 174.096 - 100 V CA 58.315 - 100 V CB 35.510 - 100 V N 114.091 - 101 T HN 8.898 - 101 T HA 5.119 - 101 T C 177.032 - 101 T CA 59.289 - 101 T CB 71.492 - 101 T N 111.699 - 102 R HN 8.776 - 102 R HA 3.820 - 102 R C 178.646 - 102 R CA 59.786 - 102 R CB 28.936 - 102 R CG 28.577 - 102 R N 121.194 - 103 K HN 8.342 - 103 K HA 4.164 - 103 K C 178.909 - 103 K CA 58.603 - 103 K CB 31.597 - 103 K CG 24.445 - 103 K N 120.049 - 104 Q HN 7.837 - 104 Q HA 4.126 - 104 Q C 179.266 - 104 Q CA 59.010 - 104 Q CB 29.311 - 104 Q CG 35.558 - 104 Q N 119.217 - 105 I HN 8.115 - 105 I HA 3.612 - 105 I C 177.090 - 105 I CA 63.263 - 105 I CB 34.940 - 105 I N 118.877 - 106 E HN 8.383 - 106 E HA 3.871 - 106 E C 177.531 - 106 E CA 60.040 - 106 E CB 29.582 - 106 E CG 36.293 - 106 E N 121.609 - 107 E HN 7.994 - 107 E HA 4.022 - 107 E C 179.746 - 107 E CA 59.216 - 107 E CB 29.451 - 107 E CG 35.899 - 107 E N 118.004 - 108 I HN 8.222 - 108 I HA 3.639 - 108 I C 177.222 - 108 I CA 65.500 - 108 I CB 38.183 - 108 I N 121.036 - 109 A HN 8.968 - 109 A HA 3.659 - 109 A C 178.210 - 109 A CA 55.656 - 109 A CB 18.499 - 109 A N 122.349 - 110 K HN 8.370 - 110 K HA 3.900 - 110 K C 179.387 - 110 K CA 60.064 - 110 K CB 32.306 - 110 K CG 26.123 - 110 K N 115.975 - 111 T HN 7.885 - 111 T HA 3.999 - 111 T C 175.610 - 111 T CA 65.936 - 111 T CB 68.815 - 111 T N 115.200 - 112 K HN 8.220 - 112 K HA 4.466 - 112 K C 176.450 - 112 K CA 53.400 - 112 K CB 29.744 - 112 K CG 25.354 - 112 K N 115.204 - 113 M HN 7.854 - 113 M HA 4.295 - 113 M C 174.038 - 113 M CA 61.700 - 113 M CB 30.202 - 113 M CG 32.118 - 113 M N 121.039 - 114 P HA 4.489 - 114 P C 177.771 - 114 P CA 65.627 - 114 P CB 30.961 - 114 P CG 27.569 - 115 D HN 7.984 - 115 D HA 4.754 - 115 D C 176.634 - 115 D CA 54.645 - 115 D CB 41.827 - 115 D N 115.501 - 116 L HN 7.809 - 116 L HA 4.452 - 116 L C 176.365 - 116 L CA 54.096 - 116 L CB 43.501 - 116 L CG 25.556 - 116 L N 118.675 - 117 N HN 8.386 - 117 N HA 4.554 - 117 N C 173.642 - 117 N CA 52.937 - 117 N CB 36.818 - 117 N N 117.356 - 118 A HN 7.639 - 118 A HA 4.563 - 118 A C 176.943 - 118 A CA 50.676 - 118 A CB 20.768 - 118 A N 119.894 - 119 N HN 8.834 - 119 N HA 4.707 - 119 N C 174.238 - 119 N CA 53.202 - 119 N CB 38.556 - 119 N N 117.684 - 120 S HN 7.463 - 120 S HA 4.695 - 120 S C 173.762 - 120 S CA 56.307 - 120 S CB 65.717 - 120 S N 110.350 - 121 L HN 9.144 - 121 L HA 4.258 - 121 L C 178.383 - 121 L CA 57.633 - 121 L CB 40.835 - 121 L CG 27.164 - 121 L N 124.973 - 122 E HN 8.943 - 122 E HA 3.960 - 122 E C 178.880 - 122 E CA 60.193 - 122 E CB 28.582 - 122 E CG 36.253 - 122 E N 119.392 - 123 A HN 7.997 - 123 A HA 4.154 - 123 A C 180.627 - 123 A CA 54.606 - 123 A CB 18.375 - 123 A N 121.650 - 124 A HN 8.094 - 124 A HA 3.969 - 124 A C 179.048 - 124 A CA 54.915 - 124 A CB 18.805 - 124 A N 121.366 - 125 M HN 9.066 - 125 M HA 3.650 - 125 M C 177.575 - 125 M CA 60.255 - 125 M CB 32.652 - 125 M CG 32.731 - 125 M N 117.600 - 126 K HN 7.662 - 126 K HA 4.159 - 126 K C 180.130 - 126 K CA 59.104 - 126 K CB 31.755 - 126 K CG 24.788 - 126 K N 118.449 - 127 I HN 7.553 - 127 I HA 3.846 - 127 I C 179.362 - 127 I CA 64.747 - 127 I CB 37.875 - 127 I N 121.024 - 128 I HN 8.233 - 128 I HA 3.695 - 128 I C 177.843 - 128 I CA 62.317 - 128 I CB 34.739 - 128 I N 120.985 - 129 E HN 9.193 - 129 E HA 3.784 - 129 E C 178.592 - 129 E CA 60.259 - 129 E CB 29.195 - 129 E CG 35.838 - 129 E N 121.522 - 130 G HN 8.159 - 130 G HA2 4.055 - 130 G HA3 3.985 - 130 G C 176.855 - 130 G CA 46.872 - 130 G N 106.955 - 131 T HN 8.216 - 131 T HA 3.959 - 131 T C 176.206 - 131 T CA 66.559 - 131 T CB 68.063 - 131 T N 121.569 - 132 A HN 8.507 - 132 A HA 3.840 - 132 A C 178.898 - 132 A CA 55.719 - 132 A CB 16.205 - 132 A N 124.823 - 133 K HN 8.330 - 133 K HA 4.164 - 133 K C 180.979 - 133 K CA 59.532 - 133 K CB 31.656 - 133 K CG 24.835 - 133 K N 118.200 - 134 S HN 8.094 - 134 S HA 4.339 - 134 S C 174.930 - 134 S CA 61.150 - 134 S CB 62.813 - 134 S N 116.407 - 135 M HN 7.664 - 135 M HA 4.434 - 135 M C 175.752 - 135 M CA 55.924 - 135 M CB 34.914 - 135 M CG 31.233 - 135 M N 118.737 - 136 G HN 7.885 - 136 G HA2 4.246 - 136 G HA3 3.872 - 136 G C 173.652 - 136 G CA 45.917 - 136 G N 107.363 - 137 I HN 7.951 - 137 I HA 4.122 - 137 I C 174.735 - 137 I CA 60.052 - 137 I CB 38.855 - 137 I N 121.373 - 138 E HN 8.332 - 138 E HA 4.300 - 138 E C 174.278 - 138 E CA 55.348 - 138 E CB 31.256 - 138 E CG 35.834 - 138 E N 127.705 - 139 V HN 8.292 - 139 V HA 4.765 - 139 V C 176.528 - 139 V CA 60.992 - 139 V CB 31.794 - 139 V N 124.177 - 140 V HN 8.906 - 140 V HA 4.529 - 140 V C 174.176 - 140 V CA 59.843 - 140 V CB 33.978 - 140 V N 124.438 - 141 D HN 8.036 - 141 D HA 4.365 - 141 D C 180.765 - 141 D CA 56.683 - 141 D CB 41.549 - 141 D N 125.714 - -S2 -2 0.635806768031 A -3 0.665235844758 K -4 0.708605506599 K -5 0.77079826191 V -6 0.810202263305 A -7 0.849616093327 A -8 0.869694233678 Q -9 0.880951628677 I -10 0.880057661384 K -11 0.876427402588 L -12 0.864094554581 Q -13 0.845008784626 L -14 0.788861373274 P -15 0.742613257199 A -16 0.707390155364 G -17 0.721009565398 K -18 0.734573125105 A -19 0.759183874845 T -24 0.924843322737 V -25 0.913656204867 G -26 0.883714622398 P -27 0.860038644124 A -28 0.833341711179 L -29 0.809744913786 G -30 0.759835925691 Q -31 0.734064877947 H -32 0.708369387698 G -33 0.748274071968 V -34 0.784689251532 N -35 0.854577214964 I -36 0.872429055843 M -37 0.895444036743 E -38 0.906285471411 F -39 0.917448623344 C -40 0.914904458339 K -41 0.909133427518 R -42 0.90442706502 F -43 0.88403109192 N -44 0.848164092511 A -45 0.823266307826 E -46 0.819683099511 T -47 0.84043951082 A -49 0.853335609714 K -50 0.834546921483 A -51 0.80539093735 G -52 0.791426324759 M -53 0.804179158973 I -54 0.848772277796 L -55 0.885457864412 P -56 0.905213433338 V -57 0.896822250343 V -58 0.889701715417 I -59 0.875502068997 T -60 0.86043742379 V -61 0.829450420178 Y -62 0.818303720343 E -63 0.8082635853 D -64 0.842967939558 K -65 0.864185258981 S -66 0.907972260996 F -67 0.914726300621 T -68 0.923339686684 F -69 0.902693426734 I -70 0.84861856042 I -71 0.758250095911 K -72 0.625121157049 T -75 0.673224706615 NONE -76 0.764383487053 NONE -77 0.854241765194 F -78 0.863260896299 L -79 0.873203835015 L -80 0.883154860585 K -81 0.867109344472 K -82 0.8152012926 A -83 0.766174332326 A -84 0.694671605334 G -85 0.651112580804 I -86 0.526947899354 E -87 0.434948972858 K -88 0.327605649156 G -89 0.285045827194 S -90 0.257012732938 S -91 0.286096340959 E -92 0.342561308551 P -93 0.415654141072 K -94 0.492096831816 R -95 0.551472384354 K -96 0.643434417829 I -97 0.724336968694 V -98 0.820893086236 G -99 0.885939602667 K -100 0.915122796831 V -101 0.913144310385 T -102 0.898267556164 R -103 0.878343550712 K -104 0.874548707092 Q -105 0.877350540989 I -106 0.889802719178 E -107 0.894977073231 E -108 0.896655120336 I -109 0.895543400569 A -110 0.890834417661 K -111 0.889850113968 T -112 0.882181104071 K -113 0.87441500677 M -114 0.838411153621 P -115 0.80162243253 D -116 0.777874969776 L -117 0.755928841384 N -118 0.768849786145 A -119 0.764760599194 N -120 0.81256141698 S -121 0.834352208834 L -122 0.872793304643 E -123 0.876238626188 A -124 0.882526951578 A -125 0.891679921633 M -126 0.891401525994 K -127 0.892459440869 I -128 0.877600392851 I -129 0.882288709103 E -130 0.876743034218 G -131 0.89072159609 T -132 0.877701392014 A -133 0.853620240927 K -134 0.772805341626 S -135 0.715486467231 M -136 0.677503735083 G -137 0.655552688441 I -138 0.620122476648 E -139 0.574545838506 V -140 0.547960889082 V -141 0.535871288745 D - -pH -6.10 diff --git a/train_model/shifts/5516.tab b/train_model/shifts/5516.tab deleted file mode 100644 index 873f595..0000000 --- a/train_model/shifts/5516.tab +++ /dev/null @@ -1,892 +0,0 @@ -REMARK 44 A HN 8.540 30.227 17.890 -REMARK 44 A HA 4.150 30.227 17.890 -REMARK 44 A C 178.400 30.227 17.890 -REMARK 44 A CA 54.000 30.227 17.890 -REMARK 44 A CB 19.000 30.227 17.890 -REMARK 44 A N 124.500 30.227 17.890 -REMARK 45 D HN 8.220 42.287 17.890 -REMARK 45 D HA 4.540 42.287 17.890 -REMARK 45 D C 175.400 42.287 17.890 -REMARK 45 D CA 53.000 42.287 17.890 -REMARK 45 D CB 38.700 42.287 17.890 -REMARK 45 D N 112.900 42.287 17.890 -REMARK 46 N HN 7.650 48.460 17.890 -REMARK 46 N HA 4.680 48.460 17.890 -REMARK 46 N C 174.300 48.460 17.890 -REMARK 46 N CA 53.500 48.460 17.890 -REMARK 46 N CB 38.500 48.460 17.890 -REMARK 46 N N 117.100 48.460 17.890 -REMARK 47 Q HN 8.410 48.373 17.890 -REMARK 47 Q HA 4.240 48.373 17.890 -REMARK 47 Q C 176.500 48.373 17.890 -REMARK 47 Q CA 57.000 48.373 17.890 -REMARK 47 Q CB 29.000 48.373 17.890 -REMARK 47 Q CG 34.400 48.373 17.890 -REMARK 47 Q N 118.600 48.373 17.890 -REMARK 48 K HN 8.120 41.950 17.890 -REMARK 48 K HA 4.270 41.950 17.890 -REMARK 48 K C 176.200 41.950 17.890 -REMARK 48 K CA 56.800 41.950 17.890 -REMARK 48 K CB 32.800 41.950 17.890 -REMARK 48 K CG 25.300 41.950 17.890 -REMARK 48 K N 118.800 41.950 17.890 -REMARK 49 V HN 7.770 32.770 17.890 -REMARK 49 V HA 4.300 32.770 17.890 -REMARK 49 V C 174.900 32.770 17.890 -REMARK 49 V CA 60.900 32.770 17.890 -REMARK 49 V CB 34.200 32.770 17.890 -REMARK 49 V N 117.300 32.770 17.890 -REMARK 120 L HN 8.660 30.600 17.890 -REMARK 120 L HA 4.560 30.600 17.890 -REMARK 120 L C 176.900 30.600 17.890 -REMARK 120 L CA 53.500 30.600 17.890 -REMARK 120 L CB 44.500 30.600 17.890 -REMARK 120 L CG 26.800 30.600 17.890 -REMARK 120 L N 126.200 30.600 17.890 -REMARK 121 V HN 8.470 46.433 17.890 -REMARK 121 V HA 4.080 46.433 17.890 -REMARK 121 V C 175.600 46.433 17.890 -REMARK 121 V CA 62.500 46.433 17.890 -REMARK 121 V CB 32.500 46.433 17.890 -REMARK 121 V N 119.900 46.433 17.890 - -DATA SEQUENCE GSSITTPEEM IEKAKGETAY LPcKFTLSPE DQGPLDIEWL ISPADNQKVD -DATA SEQUENCE QVIILYSGDK IYDDYYPDLK GRVHFTSNDL KSGDASINVT NLQLSDIGTY -DATA SEQUENCE QcKVKKAPGV ANKKIHLVVL VKPSGA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 S HN 8.520 - 3 S HA 4.550 - 3 S C 174.300 - 3 S CA 58.000 - 3 S CB 64.000 - 3 S N 118.400 - 4 I HN 8.300 - 4 I HA 4.300 - 4 I C 174.200 - 4 I CA 61.000 - 4 I CB 39.000 - 4 I N 122.870 - 5 T HN 8.330 - 5 T HA 4.450 - 5 T C 174.300 - 5 T CA 61.500 - 5 T CB 69.700 - 5 T N 119.430 - 6 T HN 8.320 - 6 T HA 4.630 - 6 T CA 59.900 - 6 T CB 69.700 - 6 T N 120.180 - 7 P HA 4.440 - 7 P C 176.400 - 7 P CA 63.500 - 7 P CB 32.500 - 7 P CG 27.300 - 8 E HN 8.430 - 8 E HA 4.680 - 8 E C 176.600 - 8 E CA 55.300 - 8 E CB 30.500 - 8 E CG 34.500 - 8 E N 121.400 - 9 E HN 8.490 - 9 E HA 4.500 - 9 E C 174.300 - 9 E CA 56.000 - 9 E CB 31.000 - 9 E CG 34.600 - 9 E N 124.400 - 10 M HN 8.780 - 10 M HA 5.400 - 10 M C 175.200 - 10 M CA 54.500 - 10 M CB 34.000 - 10 M CG 31.800 - 10 M N 125.300 - 11 I HN 8.900 - 11 I HA 4.360 - 11 I C 173.600 - 11 I CA 60.800 - 11 I CB 41.000 - 11 I N 127.000 - 12 E HN 8.590 - 12 E HA 5.500 - 12 E C 175.100 - 12 E CA 54.000 - 12 E CB 31.000 - 12 E CG 34.600 - 12 E N 125.900 - 13 K HN 8.360 - 13 K HA 4.690 - 13 K C 174.300 - 13 K CA 52.500 - 13 K CB 37.000 - 13 K CG 24.200 - 13 K N 123.800 - 14 A HN 8.300 - 14 A HA 4.750 - 14 A C 176.200 - 14 A CA 50.900 - 14 A CB 20.500 - 14 A N 122.900 - 15 K HN 8.000 - 15 K HA 3.520 - 15 K C 177.200 - 15 K CA 57.900 - 15 K CB 33.000 - 15 K CG 24.600 - 15 K N 119.500 - 16 G HN 9.950 - 16 G HA2 4.350 - 16 G HA3 3.900 - 16 G C 175.300 - 16 G CA 44.900 - 16 G N 116.000 - 17 E HN 7.850 - 17 E HA 4.460 - 17 E C 173.500 - 17 E CA 56.000 - 17 E CB 30.000 - 17 E CG 36.900 - 17 E N 120.180 - 18 T HN 8.300 - 18 T HA 5.150 - 18 T C 174.100 - 18 T CA 61.000 - 18 T CB 71.000 - 18 T N 114.600 - 19 A HN 8.980 - 19 A HA 4.600 - 19 A C 174.400 - 19 A CA 50.000 - 19 A CB 21.800 - 19 A N 127.300 - 20 Y HN 8.540 - 20 Y HA 4.900 - 20 Y C 173.400 - 20 Y CA 56.500 - 20 Y CB 39.000 - 20 Y N 124.500 - 21 L HN 8.900 - 21 L HA 4.670 - 21 L CA 51.300 - 21 L CB 41.000 - 21 L CG 27.900 - 21 L N 129.800 - 22 P HA 4.310 - 22 P C 176.200 - 22 P CA 61.000 - 22 P CB 32.300 - 22 P CG 27.500 - 23 c HN 8.590 - 23 c HA 4.150 - 23 c C 170.800 - 23 c CA 55.000 - 23 c CB 42.200 - 23 c N 122.300 - 24 K HN 8.480 - 24 K HA 5.110 - 24 K C 175.200 - 24 K CA 55.000 - 24 K CB 34.000 - 24 K CG 25.000 - 24 K N 126.400 - 25 F HN 8.640 - 25 F HA 4.910 - 25 F C 173.700 - 25 F CA 55.700 - 25 F CB 42.000 - 25 F N 122.600 - 26 T HN 8.430 - 26 T HA 4.300 - 26 T C 173.600 - 26 T CA 61.500 - 26 T CB 69.900 - 26 T N 118.100 - 27 L HN 8.620 - 27 L HA 4.450 - 27 L C 176.000 - 27 L CA 54.100 - 27 L CB 42.800 - 27 L CG 26.000 - 27 L N 126.900 - 28 S HN 7.900 - 28 S HA 4.900 - 28 S CA 55.900 - 28 S CB 64.000 - 28 S N 117.400 - 29 P HA 4.370 - 29 P C 177.200 - 29 P CA 64.800 - 29 P CB 32.000 - 29 P CG 27.200 - 30 E HN 8.250 - 30 E HA 4.240 - 30 E C 176.600 - 30 E CA 56.700 - 30 E CB 28.300 - 30 E CG 34.400 - 30 E N 114.700 - 31 D HN 7.870 - 31 D HA 4.900 - 31 D C 174.500 - 31 D CA 53.400 - 31 D CB 37.100 - 31 D N 120.700 - 32 Q HN 8.140 - 32 Q HA 4.400 - 32 Q C 176.500 - 32 Q CA 55.700 - 32 Q CB 30.500 - 32 Q CG 33.600 - 32 Q N 123.400 - 33 G HN 8.530 - 33 G HA2 4.230 - 33 G HA3 3.900 - 33 G CA 45.200 - 33 G N 108.700 - 34 P HA 4.400 - 34 P C 176.700 - 34 P CA 62.700 - 34 P CB 32.000 - 34 P CG 27.200 - 35 L HN 8.490 - 35 L HA 4.750 - 35 L C 175.400 - 35 L CA 55.200 - 35 L CB 43.500 - 35 L CG 27.200 - 35 L N 124.400 - 36 D HN 9.060 - 36 D HA 5.630 - 36 D C 174.400 - 36 D CA 52.800 - 36 D CB 42.800 - 36 D N 128.000 - 37 I HN 9.190 - 37 I HA 4.920 - 37 I C 174.200 - 37 I CA 60.000 - 37 I CB 42.800 - 37 I N 123.200 - 38 E HN 9.210 - 38 E HA 5.500 - 38 E C 173.900 - 38 E CA 54.400 - 38 E CB 33.500 - 38 E CG 33.500 - 38 E N 124.800 - 39 W HN 8.440 - 39 W HA 6.050 - 39 W C 176.300 - 39 W CA 56.000 - 39 W CB 32.000 - 39 W N 119.900 - 40 L HN 9.390 - 40 L HA 5.280 - 40 L C 175.100 - 40 L CA 53.500 - 40 L CB 45.800 - 40 L CG 28.400 - 40 L N 121.500 - 41 I HN 9.280 - 41 I HA 5.280 - 41 I C 176.000 - 41 I CA 58.500 - 41 I CB 42.300 - 41 I N 119.700 - 42 S HN 8.250 - 42 S HA 5.280 - 42 S CA 54.000 - 42 S CB 63.700 - 42 S N 122.300 - 43 P HA 4.420 - 43 P C 174.400 - 43 P CA 62.700 - 43 P CB 32.300 - 43 P CG 27.000 - 50 D HN 8.370 - 50 D HA 4.500 - 50 D C 174.300 - 50 D CA 53.900 - 50 D CB 38.900 - 50 D N 122.400 - 51 Q HN 8.550 - 51 Q HA 4.520 - 51 Q C 175.300 - 51 Q CA 54.000 - 51 Q CB 30.800 - 51 Q CG 34.000 - 51 Q N 120.100 - 52 V HN 8.500 - 52 V HA 4.050 - 52 V C 175.800 - 52 V CA 64.000 - 52 V CB 39.800 - 52 V N 126.700 - 53 I HN 8.810 - 53 I HA 4.750 - 53 I C 175.100 - 53 I CA 61.400 - 53 I CB 39.800 - 53 I N 116.200 - 54 I HN 7.410 - 54 I HA 5.000 - 54 I C 171.000 - 54 I CA 62.000 - 54 I CB 39.800 - 54 I N 119.300 - 55 L HN 8.870 - 55 L HA 5.660 - 55 L C 174.400 - 55 L CA 54.500 - 55 L CB 47.500 - 55 L CG 30.700 - 55 L N 127.500 - 56 Y HN 9.980 - 56 Y HA 5.850 - 56 Y C 174.600 - 56 Y CA 56.200 - 56 Y CB 42.000 - 56 Y N 127.200 - 57 S HN 8.590 - 57 S HA 4.750 - 57 S C 177.800 - 57 S CA 57.000 - 57 S CB 64.500 - 57 S N 119.000 - 58 G HN 9.440 - 58 G HA2 3.750 - 58 G HA3 3.750 - 58 G C 174.600 - 58 G CA 47.700 - 58 G N 120.700 - 59 D HN 8.090 - 59 D HA 4.100 - 59 D C 173.700 - 59 D CA 54.800 - 59 D CB 39.400 - 59 D N 111.600 - 60 K HN 7.280 - 60 K HA 4.560 - 60 K C 173.200 - 60 K CA 55.200 - 60 K CB 36.500 - 60 K CG 25.000 - 60 K N 119.700 - 61 I HN 8.060 - 61 I HA 5.000 - 61 I C 175.800 - 61 I CA 61.000 - 61 I CB 40.000 - 61 I N 120.700 - 62 Y HN 9.740 - 62 Y HA 4.750 - 62 Y C 175.100 - 62 Y CA 57.300 - 62 Y CB 40.300 - 62 Y N 128.700 - 63 D HN 8.540 - 63 D HA 5.080 - 63 D C 175.300 - 63 D CA 52.500 - 63 D CB 40.500 - 63 D N 121.200 - 64 D HN 8.270 - 64 D HA 4.930 - 64 D C 175.200 - 64 D CA 53.200 - 64 D CB 39.000 - 64 D N 118.600 - 65 Y HN 7.690 - 65 Y HA 4.400 - 65 Y C 176.100 - 65 Y CA 59.500 - 65 Y CB 41.500 - 65 Y N 118.000 - 66 Y HN 8.880 - 66 Y HA 5.150 - 66 Y CA 55.500 - 66 Y CB 40.000 - 66 Y N 122.700 - 67 P HA 4.080 - 67 P C 178.600 - 67 P CA 66.000 - 67 P CB 32.000 - 67 P CG 26.200 - 68 D HN 8.080 - 68 D HA 4.300 - 68 D C 176.600 - 68 D CA 56.000 - 68 D CB 39.000 - 68 D N 115.500 - 69 L HN 7.870 - 69 L HA 4.400 - 69 L C 176.400 - 69 L CA 54.300 - 69 L CB 44.000 - 69 L CG 26.800 - 69 L N 115.500 - 70 K HN 7.410 - 70 K HA 4.170 - 70 K C 178.200 - 70 K CA 59.000 - 70 K CB 32.500 - 70 K CG 24.400 - 70 K N 122.800 - 71 G HN 8.950 - 71 G HA2 4.200 - 71 G HA3 3.820 - 71 G C 175.300 - 71 G CA 46.000 - 71 G N 116.100 - 72 R HN 8.310 - 72 R HA 4.630 - 72 R C 174.200 - 72 R CA 56.500 - 72 R CB 31.000 - 72 R CG 29.200 - 72 R N 117.800 - 73 V HN 7.290 - 73 V HA 5.200 - 73 V C 174.200 - 73 V CA 59.000 - 73 V CB 34.500 - 73 V N 115.300 - 74 H HN 7.920 - 74 H HA 4.700 - 74 H C 174.100 - 74 H CA 54.000 - 74 H CB 32.000 - 74 H N 121.400 - 75 F HN 9.390 - 75 F HA 5.130 - 75 F C 178.200 - 75 F CA 59.600 - 75 F CB 38.900 - 75 F N 122.800 - 76 T HN 8.400 - 76 T HA 4.000 - 76 T C 175.800 - 76 T CA 64.000 - 76 T CB 68.300 - 76 T N 116.700 - 77 S HN 9.230 - 77 S HA 4.400 - 77 S C 174.700 - 77 S CA 57.200 - 77 S CB 64.300 - 77 S N 118.400 - 78 N HN 8.480 - 78 N HA 4.700 - 78 N C 175.300 - 78 N CA 53.500 - 78 N CB 38.500 - 78 N N 121.900 - 79 D HN 8.650 - 79 D HA 4.850 - 79 D C 175.800 - 79 D CA 52.500 - 79 D CB 39.500 - 79 D N 120.700 - 80 L HN 8.060 - 80 L HA 3.900 - 80 L C 178.000 - 80 L CA 57.800 - 80 L CB 41.000 - 80 L CG 27.200 - 80 L N 127.600 - 81 K HN 7.830 - 81 K HA 3.900 - 81 K C 177.100 - 81 K CA 58.000 - 81 K CB 31.800 - 81 K CG 25.200 - 81 K N 113.400 - 82 S HN 7.590 - 82 S HA 4.280 - 82 S C 174.800 - 82 S CA 59.000 - 82 S CB 64.000 - 82 S N 112.600 - 83 G HN 7.560 - 83 G HA2 4.300 - 83 G HA3 2.300 - 83 G C 172.600 - 83 G CA 45.000 - 83 G N 108.300 - 84 D HN 7.330 - 84 D HA 4.960 - 84 D C 174.200 - 84 D CA 53.400 - 84 D CB 40.500 - 84 D N 118.300 - 85 A HN 8.720 - 85 A HA 4.650 - 85 A C 174.300 - 85 A CA 51.000 - 85 A CB 20.500 - 85 A N 129.000 - 86 S HN 8.280 - 86 S HA 4.750 - 86 S C 174.100 - 86 S CA 60.800 - 86 S CB 63.200 - 86 S N 115.800 - 87 I HN 7.750 - 87 I HA 5.200 - 87 I C 174.400 - 87 I CA 58.900 - 87 I CB 42.500 - 87 I N 113.800 - 88 N HN 8.490 - 88 N HA 5.620 - 88 N C 174.600 - 88 N CA 50.800 - 88 N CB 42.000 - 88 N N 115.900 - 89 V HN 8.170 - 89 V HA 4.940 - 89 V C 176.000 - 89 V CA 61.000 - 89 V CB 33.800 - 89 V N 120.200 - 90 T HN 8.900 - 90 T HA 4.580 - 90 T C 173.100 - 90 T CA 60.500 - 90 T CB 70.500 - 90 T N 117.000 - 91 N HN 8.140 - 91 N HA 3.960 - 91 N C 174.300 - 91 N CA 53.000 - 91 N CB 37.800 - 91 N N 116.300 - 92 L HN 8.280 - 92 L HA 3.940 - 92 L C 177.800 - 92 L CA 56.500 - 92 L CB 44.000 - 92 L CG 26.500 - 92 L N 115.200 - 93 Q HN 9.430 - 93 Q HA 4.550 - 93 Q C 177.000 - 93 Q CA 52.500 - 93 Q CB 32.300 - 93 Q CG 32.500 - 93 Q N 120.500 - 94 L HN 9.100 - 94 L HA 3.880 - 94 L C 179.200 - 94 L CA 58.500 - 94 L CB 40.500 - 94 L CG 28.000 - 94 L N 122.600 - 95 S HN 7.920 - 95 S HA 4.200 - 95 S C 175.100 - 95 S CA 59.800 - 95 S CB 62.500 - 95 S N 110.700 - 96 D HN 7.980 - 96 D HA 4.620 - 96 D C 176.300 - 96 D CA 55.000 - 96 D CB 41.000 - 96 D N 122.000 - 97 I HN 7.140 - 97 I HA 3.980 - 97 I C 176.700 - 97 I CA 63.300 - 97 I CB 38.800 - 97 I N 118.200 - 98 G HN 8.380 - 98 G HA2 4.280 - 98 G HA3 4.200 - 98 G C 171.200 - 98 G CA 45.300 - 98 G N 113.100 - 99 T HN 8.050 - 99 T HA 5.160 - 99 T C 173.200 - 99 T CA 62.000 - 99 T CB 69.500 - 99 T N 117.100 - 100 Y HN 10.120 - 100 Y HA 5.350 - 100 Y C 174.600 - 100 Y CA 56.700 - 100 Y CB 40.500 - 100 Y N 131.800 - 101 Q HN 9.610 - 101 Q HA 5.260 - 101 Q C 173.600 - 101 Q CA 53.500 - 101 Q CB 32.500 - 101 Q CG 34.000 - 101 Q N 122.500 - 102 c HN 8.590 - 102 c HA 3.420 - 102 c C 172.900 - 102 c CA 53.300 - 102 c CB 44.300 - 102 c N 126.200 - 103 K HN 8.830 - 103 K HA 4.930 - 103 K C 174.600 - 103 K CA 55.200 - 103 K CB 34.200 - 103 K CG 24.600 - 103 K N 127.200 - 104 V HN 8.650 - 104 V HA 4.420 - 104 V C 174.400 - 104 V CA 61.000 - 104 V CB 34.200 - 104 V N 125.800 - 105 K HN 8.860 - 105 K HA 4.720 - 105 K C 174.000 - 105 K CA 55.000 - 105 K CB 36.000 - 105 K CG 24.800 - 105 K N 127.800 - 106 K HN 7.870 - 106 K HA 4.160 - 106 K C 175.000 - 106 K CA 56.500 - 106 K CB 33.200 - 106 K CG 26.300 - 106 K N 125.500 - 107 A HN 8.920 - 107 A HA 4.180 - 107 A CA 52.900 - 107 A CB 18.000 - 107 A N 125.600 - 108 P HA 4.520 - 108 P C 176.300 - 108 P CA 64.500 - 108 P CB 34.500 - 109 G HN 8.650 - 109 G HA2 4.200 - 109 G HA3 3.600 - 109 G C 172.700 - 109 G CA 46.500 - 109 G N 116.700 - 110 V HN 8.070 - 110 V HA 4.850 - 110 V C 174.300 - 110 V CA 60.200 - 110 V CB 36.000 - 110 V N 119.400 - 111 A HN 8.730 - 111 A HA 4.600 - 111 A C 175.300 - 111 A CA 51.500 - 111 A CB 21.600 - 111 A N 127.000 - 112 N HN 8.450 - 112 N HA 5.650 - 112 N C 174.100 - 112 N CA 52.500 - 112 N CB 43.200 - 112 N N 119.500 - 113 K HN 8.580 - 113 K HA 4.670 - 113 K C 174.200 - 113 K CA 55.600 - 113 K CB 36.400 - 113 K CG 25.200 - 113 K N 121.500 - 114 K HN 8.720 - 114 K HA 5.230 - 114 K C 175.000 - 114 K CA 55.600 - 114 K CB 36.400 - 114 K CG 26.200 - 114 K N 123.300 - 115 I HN 9.470 - 115 I HA 4.800 - 115 I C 174.700 - 115 I CA 59.800 - 115 I CB 43.500 - 115 I N 122.500 - 116 H HN 9.400 - 116 H HA 5.230 - 116 H C 171.800 - 116 H CA 54.500 - 116 H CB 29.200 - 116 H N 127.100 - 117 L HN 8.890 - 117 L HA 5.180 - 117 L C 174.100 - 117 L CA 54.200 - 117 L CB 45.200 - 117 L CG 28.900 - 117 L N 129.400 - 118 V HN 8.980 - 118 V HA 4.100 - 118 V C 173.000 - 118 V CA 62.400 - 118 V CB 34.900 - 118 V N 127.700 - 119 V HN 5.990 - 119 V HA 4.820 - 119 V C 174.300 - 119 V CA 60.200 - 119 V CB 34.000 - 119 V N 125.000 - 122 K HN 8.230 - 122 K HA 4.620 - 122 K CA 54.000 - 122 K CB 33.000 - 122 K CG 24.500 - 122 K N 124.200 - 123 P HA 4.390 - 123 P C 176.800 - 123 P CA 63.200 - 123 P CB 32.300 - 123 P CG 27.200 - 124 S HN 8.440 - 124 S HA 4.370 - 124 S C 175.200 - 124 S CA 58.800 - 124 S CB 63.900 - 124 S N 116.200 - 125 G HN 8.440 - 125 G HA2 4.000 - 125 G HA3 3.950 - 125 G C 173.000 - 125 G CA 45.300 - 125 G N 111.700 - 126 A HN 7.890 - 126 A HA 4.200 - 126 A CA 53.000 - 126 A CB 20.000 - 126 A N 128.300 - -S2 -3 0.504985503746 S -4 0.529390714618 I -5 0.535829691987 T -6 0.553897731173 T -7 0.566867658197 P -8 0.661766193258 E -9 0.742197205421 E -10 0.836522962479 M -11 0.868858313536 I -12 0.885425468131 E -13 0.879180042589 K -14 0.855434021745 A -15 0.820414312876 K -16 0.793415073686 G -17 0.796956217886 E -18 0.823089024783 T -19 0.856365287938 A -20 0.862214089756 Y -21 0.869868774017 L -22 0.87379494608 P -23 0.891232270564 C -24 0.866627631848 K -25 0.82217565812 F -26 0.753655438964 T -27 0.711401672997 L -28 0.68154079351 S -29 0.658215203058 P -30 0.632794734116 E -31 0.615403356544 D -32 0.601522011676 Q -33 0.622310551831 G -34 0.675614828744 P -35 0.775619159286 L -36 0.859474914141 D -37 0.901507707457 I -38 0.915702398014 E -39 0.920226278804 W -40 0.921349067667 L -41 0.90672444259 I -42 0.867254325037 S -43 0.81017483498 P -50 0.717864146889 D -51 0.75698323634 Q -52 0.811273441705 V -53 0.867427885902 I -54 0.910747086301 I -55 0.923199201733 L -56 0.915914510289 Y -57 0.894678134624 S -58 0.884215685457 G -59 0.877064160067 D -60 0.867072553811 K -61 0.826029712896 I -62 0.772441710354 Y -63 0.722214260871 D -64 0.716566082472 D -65 0.745698489438 Y -66 0.801678508171 Y -67 0.834403379916 P -68 0.842188392098 D -69 0.82550870112 L -70 0.806707252251 K -71 0.81729492344 G -72 0.835636038452 R -73 0.866797116414 V -74 0.842070697017 H -75 0.82498836033 F -76 0.751384727845 T -77 0.640598693805 S -78 0.6014222749 N -79 0.633182025043 D -80 0.74461882699 L -81 0.814784574037 K -82 0.824556926831 S -83 0.844500219392 G -84 0.833162357424 D -85 0.855600274635 A -86 0.864528161062 S -87 0.896900119925 I -88 0.886644703849 N -89 0.865809005906 V -90 0.836767972373 T -91 0.832323460193 N -92 0.840848881939 L -93 0.856088691222 Q -94 0.85224025918 L -95 0.82128957948 S -96 0.79215034743 D -97 0.779635348119 I -98 0.807205486141 G -99 0.852088670275 T -100 0.901712071983 Y -101 0.926254215462 Q -102 0.928687529573 C -103 0.903724620048 K -104 0.867079951498 V -105 0.831667717149 K -106 0.793283901979 K -107 0.79342025242 A -108 0.807214543576 P -109 0.846013098629 G -110 0.862274546666 V -111 0.862644636853 A -112 0.864985716705 N -113 0.867250493721 K -114 0.878248715652 K -115 0.887100238414 I -116 0.888336591736 H -117 0.89332688529 L -118 0.888295418831 V -119 0.888607496985 V -122 0.550439958691 K -123 0.375614851057 P -124 0.215580379384 S -125 0.132390620887 G -126 0.0878029581151 A - -pH -3.00 diff --git a/train_model/shifts/5532.tab b/train_model/shifts/5532.tab deleted file mode 100644 index 3a5a374..0000000 --- a/train_model/shifts/5532.tab +++ /dev/null @@ -1,1011 +0,0 @@ - -DATA SEQUENCE MAVSESQLKK MVSKYKYRDL TVRETVNVIT LYKDLKPVLD SYVFNDGSSR -DATA SEQUENCE ELMNLTGTIP VPYRGNTYNI PICLWLLDTY PYNPPICFVK PTSSMTIKTG -DATA SEQUENCE KHVDANGKIY LPYLHEWKHP QSDLLGLIQV MIVVFGDEPP VFSRP - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 A C 177.136 - 2 A CA 51.695 - 2 A CB 19.605 - 2 A HA 4.209 - 2 A HN 8.455 - 2 A N 121.065 - 3 V C 174.762 - 3 V CA 62.056 - 3 V CB 32.952 - 3 V HA 4.246 - 3 V HN 7.906 - 3 V N 119.295 - 4 S C 175.106 - 4 S CA 56.799 - 4 S CB 65.306 - 4 S HA 4.612 - 4 S HN 8.430 - 4 S N 121.719 - 5 E C 178.068 - 5 E CA 60.324 - 5 E CB 28.914 - 5 E CG 36.141 - 5 E HA 3.837 - 5 E HN 9.054 - 5 E N 123.463 - 6 S C 177.297 - 6 S CA 61.641 - 6 S CB 62.323 - 6 S HA 4.097 - 6 S HN 8.363 - 6 S N 113.698 - 7 Q C 179.056 - 7 Q CA 58.635 - 7 Q CB 28.491 - 7 Q CG 34.146 - 7 Q HA 4.080 - 7 Q HN 7.735 - 7 Q N 122.895 - 8 L C 178.136 - 8 L CA 58.068 - 8 L CB 42.719 - 8 L CG 27.272 - 8 L HA 4.080 - 8 L HN 8.123 - 8 L N 121.912 - 9 K C 178.721 - 9 K CA 60.122 - 9 K CB 32.561 - 9 K CG 26.969 - 9 K HA 3.603 - 9 K HN 8.227 - 9 K N 116.926 - 10 K C 179.619 - 10 K CA 58.940 - 10 K CB 32.395 - 10 K CG 25.199 - 10 K HA 4.093 - 10 K HN 7.123 - 10 K N 117.090 - 11 M C 177.252 - 11 M CA 59.756 - 11 M CB 34.178 - 11 M CG 32.913 - 11 M HA 4.102 - 11 M HN 7.836 - 11 M N 120.188 - 12 V C 177.009 - 12 V CA 59.340 - 12 V CB 29.758 - 12 V HA 4.518 - 12 V HN 7.213 - 12 V N 107.254 - 13 S C 176.236 - 13 S CA 62.310 - 13 S CB 63.490 - 13 S HA 4.133 - 13 S HN 7.018 - 13 S N 116.449 - 14 K C 176.910 - 14 K CA 55.634 - 14 K CB 31.470 - 14 K CG 25.120 - 14 K HA 4.653 - 14 K HN 8.664 - 14 K N 118.545 - 15 Y C 176.000 - 15 Y CA 59.773 - 15 Y CB 35.136 - 15 Y HA 4.342 - 15 Y HN 8.328 - 15 Y N 125.642 - 16 K C 177.137 - 16 K CA 59.021 - 16 K CB 33.119 - 16 K CG 25.230 - 16 K HA 3.875 - 16 K HN 7.866 - 16 K N 122.093 - 17 Y C 177.371 - 17 Y CA 54.994 - 17 Y CB 35.208 - 17 Y HA 5.061 - 17 Y HN 10.030 - 17 Y N 122.892 - 18 R C 177.438 - 18 R CA 61.077 - 18 R CB 30.904 - 18 R CG 26.521 - 18 R HA 3.812 - 18 R HN 7.661 - 18 R N 123.433 - 19 D C 179.453 - 19 D CA 58.062 - 19 D CB 39.434 - 19 D HA 4.424 - 19 D HN 8.680 - 19 D N 118.794 - 20 L C 179.593 - 20 L CA 58.125 - 20 L CB 42.299 - 20 L CG 27.016 - 20 L HA 4.241 - 20 L HN 8.236 - 20 L N 120.784 - 21 T C 177.531 - 21 T CA 69.094 - 21 T CB 68.288 - 21 T HA 3.932 - 21 T HN 8.106 - 21 T N 116.849 - 22 V CA 67.993 - 22 V CB 31.859 - 22 V HA 3.344 - 22 V HN 8.758 - 22 V N 123.896 - 23 R C 178.967 - 23 R CA 59.547 - 23 R CB 30.026 - 23 R CG 26.787 - 23 R HA 4.007 - 23 R HN 7.984 - 23 R N 118.791 - 24 E C 179.163 - 24 E CA 61.359 - 24 E CB 29.976 - 24 E CG 37.448 - 24 E HA 4.222 - 24 E HN 7.932 - 24 E N 116.335 - 25 T C 176.296 - 25 T CA 68.628 - 25 T CB 67.464 - 25 T HA 3.683 - 25 T HN 7.967 - 25 T N 116.673 - 26 V C 178.999 - 26 V CA 67.070 - 26 V CB 31.599 - 26 V HA 3.525 - 26 V HN 8.740 - 26 V N 122.105 - 27 N C 177.428 - 27 N CA 56.065 - 27 N CB 37.805 - 27 N HA 4.515 - 27 N HN 7.838 - 27 N N 119.584 - 28 V C 177.506 - 28 V CA 66.847 - 28 V CB 32.042 - 28 V HA 4.036 - 28 V HN 7.770 - 28 V N 118.515 - 29 I C 177.093 - 29 I CA 64.180 - 29 I CB 36.727 - 29 I HA 4.413 - 29 I HN 8.392 - 29 I N 115.304 - 30 T C 174.207 - 30 T CA 65.633 - 30 T CB 69.282 - 30 T HA 4.015 - 30 T HN 7.578 - 30 T N 115.679 - 31 L C 176.585 - 31 L CA 56.344 - 31 L CB 44.023 - 31 L CG 27.094 - 31 L HA 4.237 - 31 L HN 6.786 - 31 L N 121.972 - 32 Y C 175.210 - 32 Y CA 58.173 - 32 Y CB 36.130 - 32 Y HA 4.560 - 32 Y HN 8.635 - 32 Y N 122.728 - 33 K C 177.426 - 33 K CA 57.761 - 33 K CB 32.421 - 33 K CG 24.909 - 33 K HA 4.400 - 33 K HN 7.430 - 33 K N 116.270 - 34 D C 175.778 - 34 D CA 53.904 - 34 D CB 41.888 - 34 D HA 5.073 - 34 D HN 8.784 - 34 D N 119.153 - 35 L C 174.756 - 35 L CA 53.946 - 35 L CB 43.723 - 35 L HA 4.529 - 35 L HN 7.480 - 35 L N 119.877 - 36 K CA 52.506 - 36 K CB 34.684 - 36 K CG 24.235 - 36 K HA 4.923 - 36 K HN 8.349 - 36 K N 121.551 - 37 P C 176.049 - 37 P CA 61.451 - 37 P CB 32.238 - 37 P CG 27.833 - 37 P HA 5.401 - 38 V C 173.339 - 38 V CA 61.050 - 38 V CB 35.818 - 38 V HA 4.150 - 38 V HN 9.059 - 38 V N 124.669 - 39 L C 176.213 - 39 L CA 53.459 - 39 L CB 43.881 - 39 L CG 27.023 - 39 L HA 5.148 - 39 L HN 8.102 - 39 L N 124.306 - 40 D C 173.892 - 40 D CA 52.663 - 40 D CB 44.758 - 40 D HA 5.088 - 40 D HN 9.188 - 40 D N 124.866 - 41 S C 172.656 - 41 S CA 58.458 - 41 S CB 63.774 - 41 S HA 4.796 - 41 S HN 8.884 - 41 S N 116.170 - 42 Y C 173.375 - 42 Y CA 57.401 - 42 Y CB 40.863 - 42 Y HA 3.700 - 42 Y HN 8.822 - 42 Y N 130.451 - 43 V C 175.628 - 43 V CA 61.124 - 43 V CB 31.932 - 43 V HA 4.279 - 43 V HN 6.543 - 43 V N 126.192 - 44 F C 177.872 - 44 F CA 58.261 - 44 F CB 40.151 - 44 F HA 4.368 - 44 F HN 8.726 - 44 F N 126.247 - 45 N C 175.390 - 45 N CA 56.062 - 45 N CB 38.003 - 45 N HA 4.403 - 45 N HN 9.072 - 45 N N 120.052 - 46 D C 177.044 - 46 D CA 53.265 - 46 D CB 39.794 - 46 D HA 4.571 - 46 D HN 7.763 - 46 D N 116.246 - 47 G C 174.336 - 47 G CA 45.137 - 47 G HA2 3.469 - 47 G HA3 4.258 - 47 G HN 8.136 - 47 G N 109.417 - 48 S C 172.144 - 48 S CA 58.761 - 48 S CB 64.462 - 48 S HA 4.467 - 48 S HN 8.183 - 48 S N 118.775 - 49 S C 174.619 - 49 S CA 56.621 - 49 S CB 66.586 - 49 S HA 5.858 - 49 S HN 8.433 - 49 S N 113.327 - 50 R C 174.205 - 50 R CA 54.896 - 50 R CB 34.685 - 50 R CG 27.149 - 50 R HA 4.744 - 50 R HN 8.624 - 50 R N 121.433 - 51 E C 174.978 - 51 E CB 28.955 - 51 E CG 34.701 - 51 E HA 4.826 - 51 E HN 8.594 - 51 E N 123.823 - 52 L C 174.890 - 52 L CA 53.332 - 52 L CB 46.972 - 52 L HA 5.175 - 52 L HN 9.175 - 52 L N 128.829 - 53 M C 174.299 - 53 M CA 55.109 - 53 M CB 34.664 - 53 M CG 32.389 - 53 M HA 5.161 - 53 M HN 9.018 - 53 M N 121.195 - 54 N C 173.586 - 54 N CA 50.312 - 54 N CB 42.016 - 54 N HA 5.293 - 54 N HN 9.149 - 54 N N 122.577 - 55 L C 175.611 - 55 L CA 53.190 - 55 L CB 43.778 - 55 L HA 4.910 - 55 L HN 8.395 - 55 L N 117.192 - 56 T C 173.994 - 56 T CA 60.930 - 56 T CB 71.855 - 56 T HA 5.039 - 56 T HN 8.609 - 56 T N 118.201 - 57 G C 172.047 - 57 G CA 44.764 - 57 G HA2 5.473 - 57 G HA3 3.753 - 57 G HN 8.039 - 57 G N 115.942 - 58 T C 172.492 - 58 T CA 58.909 - 58 T CB 72.068 - 58 T HA 5.618 - 58 T HN 7.519 - 58 T N 113.017 - 59 I CB 40.172 - 59 I HA 4.819 - 59 I HN 7.941 - 59 I N 110.852 - 60 P C 176.535 - 60 P CA 61.428 - 60 P CB 31.009 - 60 P CG 27.358 - 60 P HA 5.064 - 61 V CA 59.150 - 61 V CB 36.023 - 61 V HA 4.773 - 61 V HN 9.501 - 61 V N 126.210 - 62 P C 176.944 - 62 P CA 61.776 - 62 P CB 31.972 - 62 P CG 27.316 - 62 P HA 5.259 - 63 Y C 174.992 - 63 Y CA 58.981 - 63 Y CB 40.528 - 63 Y HA 4.981 - 63 Y HN 9.380 - 63 Y N 123.931 - 64 R C 175.661 - 64 R CA 57.252 - 64 R CB 28.296 - 64 R CG 26.972 - 64 R HA 3.723 - 64 R HN 9.313 - 64 R N 127.498 - 65 G C 173.657 - 65 G CA 45.567 - 65 G HA2 3.530 - 65 G HA3 4.161 - 65 G HN 8.531 - 65 G N 104.027 - 66 N C 173.100 - 66 N CA 51.479 - 66 N CB 42.486 - 66 N HA 5.047 - 66 N HN 7.670 - 66 N N 118.674 - 67 T C 173.049 - 67 T CA 63.109 - 67 T CB 69.356 - 67 T HA 4.528 - 67 T HN 8.415 - 67 T N 117.993 - 68 Y C 173.045 - 68 Y CA 57.702 - 68 Y CB 40.150 - 68 Y HA 4.203 - 68 Y HN 8.687 - 68 Y N 128.044 - 69 N C 173.246 - 69 N CA 51.717 - 69 N CB 38.183 - 69 N HA 5.181 - 69 N HN 8.332 - 69 N N 122.432 - 70 I CA 56.540 - 70 I CB 37.159 - 70 I HA 4.444 - 70 I HN 8.602 - 70 I N 125.539 - 71 P C 176.720 - 71 P CA 61.478 - 71 P HA 5.057 - 72 I C 174.662 - 72 I CA 59.103 - 72 I CB 45.060 - 72 I HA 5.444 - 72 I HN 8.763 - 72 I N 117.720 - 73 C C 173.146 - 73 C CA 57.971 - 73 C CB 29.459 - 73 C HA 5.212 - 73 C HN 8.867 - 73 C N 120.456 - 74 L C 174.997 - 74 L CA 53.017 - 74 L CB 43.341 - 74 L CG 26.863 - 74 L HA 5.152 - 74 L HN 9.030 - 74 L N 128.006 - 75 W C 175.561 - 75 W CA 57.460 - 75 W CB 29.730 - 75 W HA 4.415 - 75 W HN 9.684 - 75 W N 124.589 - 76 L C 176.784 - 76 L CA 53.646 - 76 L CB 40.912 - 76 L CG 28.000 - 76 L HA 4.644 - 76 L HN 8.403 - 76 L N 122.712 - 77 L C 176.907 - 77 L CA 55.492 - 77 L HA 4.397 - 77 L HN 8.652 - 77 L N 124.292 - 78 D C 177.300 - 78 D CA 55.597 - 78 D CB 39.169 - 78 D HA 3.043 - 78 D HN 8.405 - 78 D N 115.960 - 79 T C 174.307 - 79 T CA 60.951 - 79 T HA 4.460 - 79 T HN 6.906 - 79 T N 107.798 - 80 Y CA 60.257 - 80 Y CB 38.786 - 80 Y HA 4.142 - 80 Y HN 8.425 - 80 Y N 127.684 - 81 P C 175.438 - 81 P CA 62.416 - 81 P CB 34.202 - 81 P CG 23.092 - 81 P HA 2.610 - 82 Y C 175.213 - 82 Y CA 61.571 - 82 Y CB 37.341 - 82 Y HA 4.273 - 82 Y HN 8.779 - 82 Y N 125.208 - 83 N CA 50.762 - 83 N CB 41.416 - 83 N HA 5.091 - 83 N HN 6.707 - 83 N N 115.274 - 84 P CG 26.137 - 85 P C 174.238 - 85 P CB 32.200 - 85 P CG 27.291 - 85 P HA 4.893 - 86 I C 176.250 - 86 I CA 61.699 - 86 I CB 38.664 - 86 I HA 4.117 - 86 I HN 8.464 - 86 I N 121.860 - 87 C C 172.680 - 87 C CA 57.716 - 87 C CB 31.075 - 87 C HA 5.439 - 87 C HN 9.052 - 87 C N 126.260 - 88 F C 176.915 - 88 F CA 56.677 - 88 F CB 43.909 - 88 F HA 5.657 - 88 F HN 9.238 - 88 F N 120.973 - 89 V C 175.214 - 89 V CA 61.422 - 89 V CB 33.394 - 89 V HA 4.887 - 89 V HN 9.369 - 89 V N 118.266 - 90 K CB 31.620 - 90 K CG 23.250 - 90 K HA 4.898 - 90 K HN 7.691 - 90 K N 126.058 - 91 P C 178.003 - 91 P CA 62.650 - 91 P CB 32.569 - 91 P CG 27.329 - 91 P HA 4.283 - 92 T C 176.196 - 92 T CA 60.638 - 92 T HA 4.646 - 92 T HN 7.214 - 92 T N 112.179 - 93 S C 175.108 - 93 S CA 60.961 - 93 S CB 63.001 - 93 S HA 4.321 - 93 S HN 8.819 - 93 S N 113.726 - 94 S C 173.169 - 94 S CA 57.896 - 94 S CB 63.382 - 94 S HA 4.695 - 94 S HN 7.626 - 94 S N 114.709 - 95 M C 174.335 - 95 M CA 54.753 - 95 M CB 36.621 - 95 M CG 32.770 - 95 M HA 5.332 - 95 M HN 7.650 - 95 M N 120.431 - 96 T C 173.353 - 96 T CA 59.965 - 96 T CB 71.436 - 96 T HA 4.600 - 96 T HN 8.749 - 96 T N 114.317 - 97 I C 175.562 - 97 I CA 61.388 - 97 I CB 39.483 - 97 I HA 4.438 - 97 I HN 8.479 - 97 I N 125.738 - 98 K C 174.653 - 98 K CA 53.644 - 98 K CB 32.589 - 98 K CG 24.845 - 98 K HA 4.697 - 98 K HN 8.114 - 98 K N 131.991 - 99 T C 175.100 - 99 T CA 61.883 - 99 T CB 69.933 - 99 T HA 4.189 - 99 T HN 8.078 - 99 T N 117.832 - 100 G C 173.749 - 100 G CA 45.944 - 100 G HA2 4.051 - 100 G HA3 4.149 - 100 G HN 8.752 - 100 G N 108.897 - 101 K C 178.027 - 101 K CA 58.538 - 101 K CB 32.324 - 101 K CG 24.494 - 101 K HA 3.967 - 101 K HN 8.756 - 101 K N 121.585 - 102 H C 173.801 - 102 H CA 55.239 - 102 H CB 29.920 - 102 H HA 5.768 - 102 H HN 8.935 - 102 H N 111.822 - 103 V C 174.096 - 103 V CA 60.838 - 103 V CB 35.819 - 103 V HA 5.508 - 103 V HN 7.173 - 103 V N 118.768 - 104 D C 177.977 - 104 D CA 51.908 - 104 D CB 43.016 - 104 D HA 5.188 - 104 D HN 8.368 - 104 D N 125.669 - 105 A C 178.684 - 105 A CA 54.681 - 105 A CB 18.600 - 105 A HA 3.952 - 105 A HN 8.355 - 105 A N 118.282 - 106 N C 175.885 - 106 N CA 53.114 - 106 N CB 39.082 - 106 N HA 4.917 - 106 N HN 8.142 - 106 N N 114.042 - 107 G C 172.659 - 107 G CA 45.538 - 107 G HA2 3.514 - 107 G HA3 4.358 - 107 G HN 8.748 - 107 G N 110.193 - 108 K C 175.105 - 108 K CA 57.519 - 108 K CB 32.294 - 108 K HA 3.885 - 108 K HN 8.392 - 108 K N 124.935 - 109 I C 175.356 - 109 I CA 59.533 - 109 I CB 39.594 - 109 I HA 5.052 - 109 I HN 7.762 - 109 I N 125.588 - 110 Y CA 57.032 - 110 Y CB 40.118 - 110 Y HA 4.740 - 110 Y HN 8.728 - 110 Y N 127.741 - 111 L CA 51.650 - 111 L HA 5.093 - 112 P C 177.876 - 112 P CA 66.015 - 112 P CB 31.230 - 112 P CG 27.986 - 112 P HA 4.471 - 113 Y C 178.602 - 113 Y CA 61.382 - 113 Y CB 40.393 - 113 Y HA 3.929 - 113 Y HN 8.232 - 113 Y N 115.357 - 114 L C 178.463 - 114 L CA 56.952 - 114 L CB 42.254 - 114 L HA 4.620 - 114 L HN 7.130 - 114 L N 112.630 - 115 H C 176.281 - 115 H CA 58.946 - 115 H CB 29.147 - 115 H HA 4.517 - 115 H HN 7.997 - 115 H N 119.795 - 116 E C 174.638 - 116 E CA 54.559 - 116 E CB 28.457 - 116 E CG 35.209 - 116 E HA 4.345 - 116 E HN 8.358 - 116 E N 115.725 - 117 W C 176.164 - 117 W CA 58.824 - 117 W CB 29.981 - 117 W HA 3.793 - 117 W HN 6.768 - 117 W N 122.084 - 118 K C 174.415 - 118 K CA 55.584 - 118 K CB 34.693 - 118 K CG 24.080 - 118 K HA 4.504 - 118 K HN 8.107 - 118 K N 129.210 - 119 H CA 54.128 - 119 H CB 28.533 - 119 H HA 4.463 - 119 H HN 9.312 - 119 H N 128.312 - 120 P C 174.674 - 120 P CA 63.193 - 120 P CB 33.894 - 120 P CG 23.569 - 120 P HA 3.491 - 121 Q C 176.403 - 121 Q CA 60.239 - 121 Q CB 27.760 - 121 Q CG 34.527 - 121 Q HA 3.834 - 121 Q HN 7.994 - 121 Q N 126.401 - 122 S C 171.202 - 122 S CA 56.762 - 122 S CB 60.729 - 122 S HA 4.357 - 122 S HN 7.816 - 122 S N 116.589 - 123 D C 174.791 - 123 D CA 53.074 - 123 D CB 41.282 - 123 D HA 4.616 - 123 D HN 8.374 - 123 D N 120.514 - 124 L C 178.563 - 124 L CA 58.383 - 124 L CB 42.699 - 124 L CG 26.875 - 124 L HA 4.319 - 124 L HN 8.075 - 124 L N 119.562 - 125 L C 179.540 - 125 L CA 58.455 - 125 L CB 41.696 - 125 L CG 27.292 - 125 L HA 4.033 - 125 L HN 8.100 - 125 L N 119.113 - 126 G C 176.430 - 126 G CA 46.524 - 126 G HA2 3.889 - 126 G HA3 3.607 - 126 G HN 8.664 - 126 G N 109.176 - 127 L C 177.515 - 127 L CA 57.149 - 127 L CB 41.700 - 127 L HA 3.199 - 127 L HN 7.851 - 127 L N 123.126 - 128 I C 177.327 - 128 I CA 64.574 - 128 I CB 36.829 - 128 I HA 3.393 - 128 I HN 8.091 - 128 I N 119.863 - 129 Q C 179.070 - 129 Q CA 59.807 - 129 Q CB 27.954 - 129 Q CG 34.470 - 129 Q HA 3.900 - 129 Q HN 7.788 - 129 Q N 117.247 - 130 V C 177.369 - 130 V CA 66.078 - 130 V CB 31.099 - 130 V HA 3.704 - 130 V HN 7.401 - 130 V N 119.253 - 131 M C 176.694 - 131 M CA 60.393 - 131 M CB 32.668 - 131 M CG 33.726 - 131 M HA 2.993 - 131 M HN 8.139 - 131 M N 120.840 - 132 I C 178.608 - 132 I CA 66.562 - 132 I CB 38.652 - 132 I HA 3.535 - 132 I HN 7.992 - 132 I N 118.141 - 133 V C 179.350 - 133 V CA 66.521 - 133 V CB 31.940 - 133 V HA 3.747 - 133 V HN 7.212 - 133 V N 120.527 - 134 V C 179.612 - 134 V CA 66.378 - 134 V CB 31.508 - 134 V HA 3.796 - 134 V HN 8.581 - 134 V N 120.677 - 135 F C 176.043 - 135 F CA 55.020 - 135 F CB 37.073 - 135 F HA 4.965 - 135 F HN 8.964 - 135 F N 119.467 - 136 G C 174.527 - 136 G CA 46.475 - 136 G HA2 3.933 - 136 G HA3 4.218 - 136 G HN 7.645 - 136 G N 105.600 - 137 D C 176.572 - 137 D CA 55.245 - 137 D CB 41.322 - 137 D HA 5.061 - 137 D HN 7.362 - 137 D N 118.630 - 138 E CA 53.251 - 138 E CB 31.231 - 138 E CG 35.860 - 138 E HA 4.743 - 138 E HN 8.131 - 138 E N 119.157 - 139 P CA 61.210 - 139 P CB 30.072 - 139 P CG 26.852 - 139 P HA 4.630 - 140 P C 174.831 - 140 P CA 62.900 - 140 P CB 32.577 - 140 P CG 26.028 - 140 P HA 4.703 - 141 V C 172.403 - 141 V CA 56.987 - 141 V CB 36.464 - 141 V HA 5.132 - 141 V HN 6.330 - 141 V N 110.268 - 142 F C 175.738 - 142 F CA 55.899 - 142 F CB 43.839 - 142 F HA 4.942 - 142 F HN 7.968 - 142 F N 114.374 - 143 S C 174.292 - 143 S CA 58.276 - 143 S CB 64.912 - 143 S HA 4.739 - 143 S HN 8.949 - 143 S N 117.116 - 144 R CA 54.434 - 144 R CB 30.041 - 144 R CG 27.508 - 144 R HA 4.640 - 144 R HN 8.420 - 144 R N 125.825 - 145 P CA 64.535 - 145 P CB 32.022 - 145 P CG 27.390 - 145 P HA 4.350 - -S2 -2 0.675959165421 A -3 0.718798778536 V -4 0.784889015693 S -5 0.861428675764 E -6 0.876890077079 S -7 0.879247750847 Q -8 0.876323381378 L -9 0.888926411881 K -10 0.896605733497 K -11 0.902127107673 M -12 0.896799746338 V -13 0.87659439877 S -14 0.840689822071 K -15 0.83165322807 Y -16 0.846113272085 K -17 0.887521208558 Y -18 0.902143944055 R -19 0.912249902552 D -20 0.913229199532 L -21 0.9242885833 T -22 0.926295741028 V -23 0.928257422151 R -24 0.928231718455 E -25 0.927640762402 T -26 0.915823257262 V -27 0.892861199621 N -28 0.86945185959 V -29 0.846984318263 I -30 0.806881478169 T -31 0.764323683396 L -32 0.741012406625 Y -33 0.762325930501 K -34 0.799039900373 D -35 0.840350534544 L -36 0.859721666047 K -37 0.877359414234 P -38 0.876042203833 V -39 0.862396657695 L -40 0.85159213358 D -41 0.844820787808 S -42 0.848052199386 Y -43 0.829093444749 V -44 0.803693732485 F -45 0.770799979871 N -46 0.746388097224 D -47 0.760543645262 G -48 0.797873456719 S -49 0.853851790691 S -50 0.878469426909 R -51 0.886011858793 E -52 0.893303151151 L -53 0.892920435478 M -54 0.89391983532 N -55 0.89146135318 L -56 0.897859551445 T -57 0.905583275072 G -58 0.910678451046 T -59 0.905038514935 I -60 0.89706241507 P -61 0.885320190682 V -62 0.876298704677 P -63 0.846545533612 Y -64 0.82902263342 R -65 0.811403964922 G -66 0.823281250495 N -67 0.826647049813 T -68 0.841868651618 Y -69 0.851007267511 N -70 0.875955143295 I -71 0.892394310451 P -72 0.90722129325 I -73 0.88860644081 C -74 0.868865795638 L -75 0.804384025481 W -76 0.810184560428 L -77 0.815416162249 L -78 0.877436916748 D -79 0.881478580981 T -80 0.894848387667 Y -81 0.892674557052 P -82 0.877569434687 Y -83 0.859196881563 N -85 0.808641323034 P -86 0.808547013233 I -87 0.850476232791 C -88 0.868698531837 F -89 0.852722573948 V -90 0.805863811282 K -91 0.772299950486 P -92 0.769934727125 T -93 0.798829203231 S -94 0.829681923492 S -95 0.842775451255 M -96 0.836535847117 T -97 0.811882873064 I -98 0.785682872968 K -99 0.735895777451 T -100 0.735440552336 G -101 0.774822640505 K -102 0.85402311463 H -103 0.897628382046 V -104 0.867986579147 D -105 0.818544060636 A -106 0.768085655842 N -107 0.772610096164 G -108 0.795601863906 K -109 0.837417695227 I -110 0.840507372712 Y -111 0.858401944931 L -112 0.86926695508 P -113 0.888776969049 Y -114 0.875846986762 L -115 0.857601163993 H -116 0.834960887534 E -117 0.837826395312 W -118 0.851964343332 K -119 0.877556688232 H -120 0.890444128448 P -121 0.873474294475 Q -122 0.830402557795 S -123 0.792730281404 D -124 0.789705468761 L -125 0.810051318698 L -126 0.8337658653 G -127 0.860062041219 L -128 0.883070120273 I -129 0.910045491175 Q -130 0.916578594251 V -131 0.92594058712 M -132 0.926214044453 I -133 0.920580467642 V -134 0.898679624721 V -135 0.871492858909 F -136 0.839962400166 G -137 0.825363008761 D -138 0.815421797386 E -139 0.847645753709 P -140 0.88021028564 P -141 0.915962517198 V -142 0.85124922144 F -143 0.723523218628 S -144 0.6212275724 R -145 0.570745293919 P - -pH -5.50 diff --git a/train_model/shifts/5539.tab b/train_model/shifts/5539.tab deleted file mode 100644 index bd769eb..0000000 --- a/train_model/shifts/5539.tab +++ /dev/null @@ -1,538 +0,0 @@ - -DATA SEQUENCE MYLTLQEWNA RQRRPRSLET VRRWVRESRI FPPPVKDGRE YLFHESAVKV -DATA SEQUENCE DLNRPVTGSL LKRIRNGKKA KS - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M HA 4.370 - 1 M C 174.600 - 1 M CA 55.890 - 1 M CB 33.570 - 1 M CG 31.700 - 2 Y HN 8.170 - 2 Y HA 4.990 - 2 Y C 175.300 - 2 Y CA 57.050 - 2 Y CB 41.310 - 2 Y N 119.100 - 3 L HN 9.660 - 3 L HA 4.970 - 3 L C 177.400 - 3 L CA 53.220 - 3 L CB 46.260 - 3 L CG 26.900 - 3 L N 122.300 - 4 T HN 8.850 - 4 T HA 4.820 - 4 T C 174.900 - 4 T CA 61.830 - 4 T CB 71.310 - 4 T N 111.700 - 5 L HN 8.670 - 5 L HA 3.540 - 5 L C 179.000 - 5 L CA 60.320 - 5 L CB 43.460 - 5 L CG 27.300 - 5 L N 122.500 - 6 Q HN 9.020 - 6 Q HA 3.990 - 6 Q C 179.200 - 6 Q CA 59.990 - 6 Q CB 28.570 - 6 Q CG 34.400 - 6 Q N 117.000 - 7 E HN 7.860 - 7 E HA 4.030 - 7 E C 178.900 - 7 E CA 58.890 - 7 E CB 31.370 - 7 E CG 37.200 - 7 E N 121.400 - 8 W HN 9.050 - 8 W HA 3.760 - 8 W C 179.400 - 8 W CA 62.850 - 8 W CB 28.110 - 8 W N 120.400 - 9 N HN 8.660 - 9 N HA 3.980 - 9 N C 176.500 - 9 N CA 56.150 - 9 N CB 39.910 - 9 N N 117.700 - 10 A HN 7.600 - 10 A HA 4.010 - 10 A C 178.500 - 10 A CA 54.080 - 10 A CB 18.900 - 10 A N 116.600 - 11 R HN 7.090 - 11 R HA 4.250 - 11 R C 176.800 - 11 R CA 55.890 - 11 R CB 31.210 - 11 R CG 27.100 - 11 R N 114.400 - 12 Q HN 7.130 - 12 Q HA 3.850 - 12 Q C 175.500 - 12 Q CA 54.590 - 12 Q CB 29.370 - 12 Q CG 33.100 - 12 Q N 118.700 - 13 R HN 8.450 - 13 R HA 3.970 - 13 R C 177.600 - 13 R CA 59.090 - 13 R CB 30.110 - 13 R CG 27.400 - 13 R N 121.200 - 14 R HN 7.990 - 14 R HA 4.700 - 14 R C 177.600 - 14 R CA 52.590 - 14 R CB 31.510 - 14 R N 116.500 - 15 P HA 4.170 - 15 P C 176.800 - 15 P CA 63.490 - 15 P CB 33.110 - 15 P CG 27.700 - 16 R HN 8.900 - 16 R HA 4.980 - 16 R C 176.800 - 16 R CA 51.590 - 16 R CB 33.010 - 16 R CG 27.000 - 16 R N 123.700 - 17 S HN 9.140 - 17 S HA 4.400 - 17 S C 175.300 - 17 S CA 58.550 - 17 S CB 63.910 - 17 S N 116.900 - 18 L HN 8.710 - 18 L HA 3.830 - 18 L C 179.300 - 18 L CA 58.420 - 18 L CB 40.960 - 18 L CG 27.100 - 18 L N 121.800 - 19 E HN 8.480 - 19 E HA 3.930 - 19 E C 179.400 - 19 E CA 59.790 - 19 E CB 29.370 - 19 E CG 36.600 - 19 E N 116.700 - 20 T HN 7.620 - 20 T HA 3.530 - 20 T C 174.100 - 20 T CA 66.530 - 20 T CB 67.610 - 20 T N 120.000 - 21 V HN 7.230 - 21 V HA 3.100 - 21 V C 178.200 - 21 V CA 66.640 - 21 V CB 31.800 - 21 V N 119.500 - 22 R HN 8.420 - 22 R HA 3.710 - 22 R C 179.200 - 22 R CA 60.590 - 22 R CB 30.610 - 22 R CG 30.000 - 22 R N 117.000 - 23 R HN 7.680 - 23 R HA 3.980 - 23 R C 177.800 - 23 R CA 60.190 - 23 R CB 29.110 - 23 R CG 27.700 - 23 R N 122.300 - 24 W HN 8.280 - 24 W HA 4.560 - 24 W C 179.300 - 24 W CA 58.350 - 24 W CB 28.910 - 24 W N 120.200 - 25 V HN 8.090 - 25 V HA 3.520 - 25 V C 180.400 - 25 V CA 66.840 - 25 V CB 31.800 - 25 V N 118.000 - 26 R HN 8.060 - 26 R HA 4.140 - 26 R C 178.500 - 26 R CA 59.590 - 26 R CB 30.610 - 26 R CG 28.100 - 26 R N 122.800 - 27 E HN 8.350 - 27 E HA 4.310 - 27 E C 175.200 - 27 E CA 56.290 - 27 E CB 30.470 - 27 E CG 36.900 - 27 E N 117.500 - 28 S HN 7.960 - 28 S HA 4.320 - 28 S C 175.300 - 28 S CA 58.950 - 28 S CB 60.910 - 28 S N 111.900 - 29 R HN 8.330 - 29 R HA 4.400 - 29 R C 174.200 - 29 R CA 55.190 - 29 R CB 31.210 - 29 R CG 27.400 - 29 R N 114.500 - 30 I HN 7.470 - 30 I HA 4.850 - 30 I C 175.100 - 30 I CA 58.170 - 30 I CB 38.580 - 30 I N 117.400 - 31 F HN 9.080 - 31 F HA 4.520 - 31 F C 173.700 - 31 F CA 55.250 - 31 F CB 43.810 - 31 F N 128.000 - 32 P HA 3.660 - 32 P CA 61.490 - 32 P CB 32.510 - 32 P CG 25.300 - 33 P HA 4.340 - 33 P CA 61.090 - 33 P CB 31.110 - 33 P CG 27.800 - 34 P HA 4.520 - 34 P C 175.900 - 34 P CA 62.290 - 34 P CB 33.010 - 34 P CG 27.100 - 35 V HN 8.600 - 35 V HA 4.220 - 35 V C 175.000 - 35 V CA 60.940 - 35 V CB 34.800 - 35 V N 119.900 - 36 K HN 8.520 - 36 K HA 4.330 - 36 K C 175.800 - 36 K CA 56.090 - 36 K CB 33.910 - 36 K CG 24.800 - 36 K N 126.400 - 37 D HN 8.480 - 37 D HA 4.680 - 37 D C 175.900 - 37 D CA 52.950 - 37 D CB 42.110 - 37 D N 127.600 - 38 G HN 8.590 - 38 G HA2 3.580 - 38 G HA3 4.010 - 38 G C 175.900 - 38 G CA 46.300 - 38 G N 114.400 - 39 R HN 8.950 - 39 R HA 4.260 - 39 R C 175.800 - 39 R CA 56.290 - 39 R CB 31.210 - 39 R CG 27.200 - 39 R N 125.800 - 40 E HN 7.820 - 40 E HA 4.630 - 40 E C 174.900 - 40 E CA 54.590 - 40 E CB 32.670 - 40 E CG 35.900 - 40 E N 119.600 - 41 Y HN 8.560 - 41 Y HA 5.010 - 41 Y C 175.000 - 41 Y CA 57.950 - 41 Y CB 42.110 - 41 Y N 119.800 - 42 L HN 9.140 - 42 L HA 5.180 - 42 L C 175.900 - 42 L CA 53.220 - 42 L CB 44.360 - 42 L CG 26.800 - 42 L N 121.800 - 43 F HN 10.040 - 43 F HA 4.600 - 43 F C 175.900 - 43 F CA 55.650 - 43 F CB 41.010 - 43 F N 123.500 - 44 H HN 9.070 - 44 H HA 4.020 - 44 H C 177.600 - 44 H CA 58.550 - 44 H CB 31.510 - 44 H N 124.400 - 45 E HN 8.320 - 45 E HA 4.090 - 45 E C 177.200 - 45 E CA 59.590 - 45 E CB 29.370 - 45 E CG 35.400 - 45 E N 124.800 - 46 S HN 9.620 - 46 S HA 4.670 - 46 S C 175.000 - 46 S CA 58.050 - 46 S CB 64.110 - 46 S N 115.700 - 47 A HN 8.310 - 47 A HA 4.920 - 47 A C 178.500 - 47 A CA 53.080 - 47 A CB 19.000 - 47 A N 124.800 - 48 V HN 8.810 - 48 V HA 5.160 - 48 V C 174.200 - 48 V CA 59.440 - 48 V CB 37.200 - 48 V N 116.300 - 49 K HN 8.520 - 49 K HA 4.900 - 49 K C 176.700 - 49 K CA 55.490 - 49 K CB 33.010 - 49 K CG 23.500 - 49 K N 122.900 - 50 V HN 8.800 - 50 V HA 4.270 - 50 V C 175.000 - 50 V CA 61.040 - 50 V CB 34.400 - 50 V N 125.800 - 51 D HN 8.370 - 51 D HA 4.630 - 51 D C 176.100 - 51 D CA 53.750 - 51 D CB 41.910 - 51 D N 123.900 - 52 L HN 8.330 - 52 L HA 4.260 - 52 L C 177.100 - 52 L CA 55.420 - 52 L CB 43.060 - 52 L CG 27.000 - 52 L N 122.600 - 53 N HN 8.490 - 53 N HA 4.650 - 53 N C 174.700 - 53 N CA 53.150 - 53 N CB 38.810 - 53 N N 118.500 - 54 R HN 7.950 - 54 R HA 4.700 - 54 R C 173.800 - 54 R CA 53.890 - 54 R CB 30.810 - 54 R N 121.600 - 55 P HA 4.470 - 55 P C 177.000 - 55 P CA 63.190 - 55 P CB 32.510 - 55 P CG 27.500 - 56 V HN 8.320 - 56 V HA 4.140 - 56 V C 176.400 - 56 V CA 62.740 - 56 V CB 33.100 - 56 V N 120.700 - 57 T HN 8.050 - 57 T HA 4.380 - 57 T C 175.100 - 57 T CA 61.830 - 57 T CB 70.210 - 57 T N 117.300 - 58 G HN 8.470 - 58 G HA2 4.040 - 58 G HA3 4.040 - 58 G C 174.700 - 58 G CA 45.000 - 58 G N 111.100 - 59 S HN 8.270 - 59 S HA 4.400 - 59 S C 175.200 - 59 S CA 59.050 - 59 S CB 63.810 - 59 S N 116.000 - 60 L HN 8.220 - 60 L HA 4.300 - 60 L C 177.600 - 60 L CA 55.820 - 60 L CB 42.560 - 60 L CG 27.100 - 60 L N 124.000 - 61 L HN 7.960 - 61 L HA 4.260 - 61 L C 177.600 - 61 L CA 55.820 - 61 L CB 42.760 - 61 L CG 27.200 - 61 L N 121.200 - 62 K HN 8.020 - 62 K HA 4.240 - 62 K C 176.700 - 62 K CA 56.990 - 62 K CB 33.410 - 62 K CG 24.900 - 62 K N 121.100 - 63 R HN 8.160 - 63 R HA 4.320 - 63 R C 176.600 - 63 R CA 56.690 - 63 R CB 31.110 - 63 R CG 27.100 - 63 R N 121.400 - 64 I HN 8.160 - 64 I HA 4.180 - 64 I C 176.000 - 64 I CA 61.170 - 64 I CB 39.180 - 64 I N 121.800 - 65 R HN 8.380 - 65 R HA 4.420 - 65 R C 174.900 - 65 R CA 55.890 - 65 R CB 31.510 - 65 R CG 27.200 - 65 R N 125.600 - 66 N HN 8.100 - 66 N HA 4.510 - 66 N C 176.400 - 66 N CA 54.650 - 66 N CB 41.410 - 66 N N 126.100 - 67 G HN 8.390 - 67 G HA2 3.950 - 67 G HA3 3.950 - 67 G C 174.700 - 67 G CA 45.000 - 67 G N 113.900 - 68 K HN 8.320 - 68 K HA 4.340 - 68 K C 176.900 - 68 K CA 56.490 - 68 K CB 33.610 - 68 K CG 24.800 - 68 K N 120.800 - 69 K HN 8.340 - 69 K HA 4.310 - 69 K C 176.300 - 69 K CA 56.290 - 69 K CB 33.610 - 69 K CG 24.800 - 69 K N 122.800 - 70 A HN 8.330 - 70 A HA 4.330 - 70 A C 177.600 - 70 A CA 52.480 - 70 A CB 19.900 - 70 A N 126.000 - 71 K HN 8.310 - 71 K HA 4.370 - 71 K C 175.800 - 71 K CA 56.490 - 71 K CB 33.610 - 71 K CG 24.800 - 71 K N 121.200 - 72 S HN 7.990 - 72 S HA 4.330 - 72 S C 178.700 - 72 S CA 59.850 - 72 S CB 64.910 - 72 S N 122.800 - -S2 -1 0.774600570364 M -2 0.79088434652 Y -3 0.838610872289 L -4 0.864073103273 T -5 0.893570150984 L -6 0.908383602786 Q -7 0.918216193603 E -8 0.916185604295 W -9 0.881110803125 N -10 0.837241433688 A -11 0.810650836785 R -12 0.823489220995 Q -13 0.838923251037 R -14 0.853764619038 R -15 0.822912211586 P -16 0.828498507526 R -17 0.826879303863 S -18 0.8736766464 L -19 0.89919949127 E -20 0.925696370545 T -21 0.927526593715 V -22 0.915150760296 R -23 0.901691877722 R -24 0.888537760608 W -25 0.878178550274 V -26 0.828850610028 R -27 0.784581629196 E -28 0.77804718959 S -29 0.807536972118 R -30 0.843278562222 I -31 0.820534875215 F -32 0.79187713027 P -33 0.753085345482 P -34 0.724829638329 P -35 0.695474417208 V -36 0.688450595763 K -37 0.698339090441 D -38 0.728433288895 G -39 0.743947446607 R -40 0.785169643368 E -41 0.817066119998 Y -42 0.870490733978 L -43 0.882916484597 F -44 0.887288814822 H -45 0.852146438841 E -46 0.842460784663 S -47 0.840760712349 A -48 0.866227812024 V -49 0.836467111047 K -50 0.772688747263 V -51 0.611156582647 D -52 0.465610643522 L -53 0.375065833514 N -54 0.355069264076 R -55 0.297348861969 P -56 0.270077322847 V -57 0.250141851666 T -58 0.285418661465 G -59 0.298340801109 S -60 0.301526389167 L -61 0.303900512737 L -62 0.274776394852 K -63 0.284857244789 R -64 0.36423848411 I -65 0.521657207146 R -66 0.632640119487 N -67 0.504180089187 G -68 0.306423512939 K -69 0.156078808516 K -70 0.0823580831088 A -71 0.0617421670182 K -72 0.0617421670182 S - -pH -6.50 diff --git a/train_model/shifts/5547.tab b/train_model/shifts/5547.tab deleted file mode 100644 index c8d0f69..0000000 --- a/train_model/shifts/5547.tab +++ /dev/null @@ -1,1460 +0,0 @@ -REMARK 4 V HN 8.680 53.253 33.075 -REMARK 4 V HA 3.700 53.253 33.075 -REMARK 4 V CA 61.708 53.253 33.075 -REMARK 4 V CB 34.508 53.253 33.075 -REMARK 4 V N 129.275 53.253 33.075 -REMARK 203 D HN 8.240 54.273 33.075 -REMARK 203 D HA 4.570 54.273 33.075 -REMARK 203 D CA 53.408 54.273 33.075 -REMARK 203 D CB 40.408 54.273 33.075 -REMARK 203 D N 119.375 54.273 33.075 -REMARK 204 G HN 7.540 58.283 33.075 -REMARK 204 G HA2 4.050 58.283 33.075 -REMARK 204 G HA3 4.050 58.283 33.075 -REMARK 204 G CA 46.208 58.283 33.075 -REMARK 204 G N 110.875 58.283 33.075 -REMARK 205 R HN 9.060 58.780 33.075 -REMARK 205 R HA 4.520 58.780 33.075 -REMARK 205 R CA 54.908 58.780 33.075 -REMARK 205 R CB 28.708 58.780 33.075 -REMARK 205 R N 123.375 58.780 33.075 -REMARK 206 N HN 8.440 58.763 33.075 -REMARK 206 N HA 3.840 58.763 33.075 -REMARK 206 N CA 56.408 58.763 33.075 -REMARK 206 N CB 36.908 58.763 33.075 -REMARK 206 N N 111.875 58.763 33.075 -REMARK 207 F HN 8.160 53.707 33.075 -REMARK 207 F HA 4.750 53.707 33.075 -REMARK 207 F CA 57.208 53.707 33.075 -REMARK 207 F CB 40.408 53.707 33.075 -REMARK 207 F N 116.575 53.707 33.075 -REMARK 226 A HN 8.010 56.453 33.075 -REMARK 226 A HA 4.520 56.453 33.075 -REMARK 226 A CA 51.908 56.453 33.075 -REMARK 226 A CB 18.108 56.453 33.075 -REMARK 226 A N 127.575 56.453 33.075 -REMARK 227 L HN 9.590 59.667 33.075 -REMARK 227 L HA 4.280 59.667 33.075 -REMARK 227 L CA 57.408 59.667 33.075 -REMARK 227 L CB 39.208 59.667 33.075 -REMARK 227 L N 128.075 59.667 33.075 - -DATA SEQUENCE QPVVKSLLDS KGIHYNQGNP YNLLTPVIEK VKPGEQSFVG QHAATGSVAT -DATA SEQUENCE ATAQIMKYHN YPNKGLKDYT YTLSSNNPYF NHPKNLFAAI STRQYNWNNI -DATA SEQUENCE LPTYSGRESN VQKMAISELM ADVGISVDMD YGPSSGSAGS SRVQRALKEN -DATA SEQUENCE FGYNQSVHQI NRGDFSKQDW EAQIDKELSQ NQPVYYQGVG KVGGHAFVID -DATA SEQUENCE GADGRNFYHV NWGWGGVSDG FFRLDALNPS ALGTGGGAGG FNGYQSAVVG -DATA SEQUENCE IKP - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 5 K HN 8.700 - 5 K HA 4.280 - 5 K CA 56.633 - 5 K CB 32.279 - 5 K N 129.675 - 6 S HN 8.280 - 6 S HA 4.720 - 6 S CA 57.793 - 6 S CB 62.379 - 6 S N 112.375 - 7 L HN 9.210 - 7 L HA 3.960 - 7 L CA 57.363 - 7 L CB 42.929 - 7 L N 101.475 - 8 L HN 9.350 - 8 L HA 4.660 - 8 L CA 58.563 - 8 L CB 38.329 - 8 L N 119.375 - 9 D HN 7.710 - 9 D HA 4.160 - 9 D CA 57.293 - 9 D CB 38.879 - 9 D N 120.375 - 10 S HN 7.540 - 10 S HA 4.190 - 10 S CA 61.293 - 10 S CB 63.479 - 10 S N 116.075 - 11 K HN 6.760 - 11 K HA 4.520 - 11 K CA 54.933 - 11 K CB 34.579 - 11 K N 113.675 - 12 G HN 7.770 - 12 G HA2 3.810 - 12 G HA3 3.960 - 12 G CA 45.743 - 12 G N 110.675 - 13 I HN 7.310 - 13 I HA 4.250 - 13 I CA 60.713 - 13 I CB 39.449 - 13 I N 121.075 - 14 H HN 7.850 - 14 H HA 4.280 - 14 H CA 56.793 - 14 H CB 28.379 - 14 H N 121.075 - 15 Y HN 9.100 - 15 Y HA 4.520 - 15 Y CA 59.793 - 15 Y CB 38.879 - 15 Y N 123.375 - 16 N HN 7.540 - 16 N HA 4.460 - 16 N CA 51.293 - 16 N CB 37.779 - 16 N N 115.175 - 17 Q HN 8.930 - 17 Q HA 5.160 - 17 Q CA 56.133 - 17 Q N 116.375 - 18 G HN 7.620 - 18 G HA2 3.670 - 18 G HA3 3.670 - 18 G CA 42.443 - 18 G N 107.875 - 19 N HN 8.960 - 19 N HA 4.720 - 19 N CA 52.793 - 19 N CB 40.079 - 19 N N 124.075 - 20 P HA 4.490 - 20 P CA 64.733 - 20 P CB 31.079 - 21 Y HN 8.550 - 21 Y HA 4.490 - 21 Y CA 59.493 - 21 Y CB 37.779 - 21 Y N 120.575 - 22 N HN 7.540 - 22 N HA 4.720 - 22 N CA 51.293 - 22 N CB 37.779 - 22 N N 115.175 - 23 L HN 7.030 - 23 L HA 4.250 - 23 L CA 60.063 - 23 L CB 40.629 - 23 L N 111.675 - 24 L HN 8.440 - 24 L HA 4.340 - 24 L CA 52.863 - 24 L CB 42.929 - 24 L N 114.875 - 25 T HN 7.080 - 25 T HA 4.250 - 25 T CA 56.373 - 25 T CB 67.079 - 25 T N 111.975 - 26 P HA 4.250 - 26 P CA 63.733 - 26 P CB 32.279 - 27 V HN 8.110 - 27 V HA 4.250 - 27 V CA 61.783 - 27 V CB 32.369 - 27 V N 122.375 - 28 I HN 8.440 - 28 I HA 3.960 - 28 I CA 63.813 - 28 I CB 37.849 - 28 I N 129.075 - 29 E HN 7.500 - 29 E HA 4.540 - 29 E CA 56.633 - 29 E CB 33.339 - 29 E N 125.675 - 30 K HN 7.430 - 30 K HA 4.720 - 30 K CA 54.633 - 30 K CB 36.979 - 30 K N 119.375 - 31 V HN 8.230 - 31 V HA 4.490 - 31 V CA 61.283 - 31 V CB 33.569 - 31 V N 120.375 - 32 K HN 8.690 - 32 K HA 4.280 - 32 K CA 53.033 - 32 K CB 33.479 - 32 K N 101.975 - 33 P HA 4.370 - 33 P CA 64.233 - 33 P CB 31.079 - 34 G HN 8.630 - 34 G HA2 4.370 - 34 G HA3 4.370 - 34 G CA 44.243 - 34 G N 113.375 - 35 E HN 8.470 - 35 E HA 4.720 - 35 E CA 54.433 - 35 E CB 33.339 - 35 E N 124.375 - 36 Q HN 8.140 - 36 Q HA 4.220 - 36 Q CA 55.633 - 36 Q CB 33.339 - 36 Q N 121.075 - 37 S HN 8.330 - 37 S HA 4.490 - 37 S CA 58.293 - 37 S CB 63.479 - 37 S N 113.175 - 38 F HN 9.670 - 38 F HA 4.720 - 38 F CA 56.993 - 38 F CB 40.079 - 38 F N 129.275 - 39 V HN 7.760 - 39 V HA 4.540 - 39 V CA 65.083 - 39 V CB 31.169 - 39 V N 120.575 - 40 G HN 8.440 - 40 G HA2 3.730 - 40 G HA3 3.579 - 40 G CA 43.943 - 40 G N 114.875 - 41 Q HN 8.110 - 41 Q HA 4.630 - 41 Q CA 53.933 - 41 Q CB 29.839 - 41 Q N 119.375 - 42 H HN 8.960 - 42 H HA 4.660 - 42 H CA 57.293 - 42 H CB 28.379 - 42 H N 120.075 - 43 A HN 8.200 - 43 A HA 4.190 - 43 A CA 51.423 - 43 A CB 20.469 - 43 A N 125.275 - 44 A HN 7.870 - 44 A HA 4.690 - 44 A CA 52.623 - 44 A CB 19.269 - 44 A N 123.875 - 45 T HN 8.880 - 45 T HA 4.630 - 45 T CA 65.173 - 45 T CB 69.479 - 45 T N 110.675 - 46 G HN 7.370 - 46 G HA2 4.050 - 46 G HA3 4.050 - 46 G CA 44.243 - 46 G N 104.875 - 47 S HN 6.890 - 47 S HA 4.520 - 47 S CA 62.293 - 47 S CB 69.379 - 47 S N 106.175 - 48 V HN 7.890 - 48 V HA 4.720 - 48 V CB 30.069 - 48 V N 115.575 - 49 A HN 8.130 - 49 A HA 4.340 - 49 A CA 54.123 - 49 A CB 18.069 - 49 A N 122.375 - 50 T HN 8.190 - 50 T HA 3.550 - 50 T CA 64.373 - 50 T CB 65.579 - 50 T N 115.875 - 51 A HN 8.250 - 51 A HA 3.840 - 51 A CA 55.623 - 51 A CB 18.769 - 51 A N 122.875 - 52 T HN 7.190 - 52 T HA 4.720 - 52 T CA 65.773 - 52 T CB 67.079 - 52 T N 112.675 - 53 A CA 55.423 - 53 A CB 18.069 - 54 Q HN 7.760 - 54 Q HA 3.400 - 54 Q CA 60.133 - 54 Q CB 30.939 - 54 Q N 112.875 - 55 I HN 7.220 - 55 I HA 3.320 - 55 I CA 66.013 - 55 I CB 38.349 - 55 I N 118.575 - 56 M HN 8.540 - 56 M HA 3.590 - 56 M CA 58.933 - 56 M N 120.075 - 57 K HN 8.470 - 57 K HA 4.250 - 57 K CA 56.133 - 57 K CB 29.979 - 57 K N 117.875 - 58 Y HN 7.680 - 58 Y HA 4.220 - 58 Y CA 54.793 - 58 Y CB 37.779 - 58 Y N 122.075 - 59 H HN 7.060 - 59 H HA 4.110 - 59 H CA 56.993 - 59 H CB 31.879 - 59 H N 114.375 - 60 N HN 7.920 - 60 N HA 4.670 - 60 N CA 56.793 - 60 N CB 37.735 - 61 Y HN 6.240 - 61 Y HA 4.430 - 61 Y CA 55.993 - 61 Y CB 38.879 - 61 Y N 117.075 - 62 P HA 4.720 - 62 P CA 62.433 - 62 P CB 34.579 - 63 N HN 8.550 - 63 N HA 5.160 - 63 N CA 55.493 - 63 N CB 38.879 - 63 N N 117.375 - 64 K HN 7.520 - 64 K HA 5.190 - 64 K CA 54.133 - 64 K CB 35.779 - 64 K N 117.875 - 65 G HN 7.820 - 65 G HA2 3.900 - 65 G HA3 4.220 - 65 G CA 44.243 - 65 G N 108.875 - 66 L HN 7.610 - 66 L HA 4.550 - 66 L CA 56.063 - 66 L CB 44.129 - 66 L N 115.875 - 67 K HN 6.860 - 67 K HA 4.570 - 67 K CA 55.933 - 67 K CB 36.979 - 67 K N 117.375 - 68 D HN 8.870 - 68 D HA 4.570 - 68 D CA 54.993 - 68 D CB 42.379 - 68 D N 127.275 - 69 Y HN 8.110 - 69 Y HA 4.630 - 69 Y CA 58.693 - 69 Y CB 43.579 - 69 Y N 118.375 - 70 T HN 6.760 - 70 T HA 5.390 - 70 T CA 58.873 - 70 T CB 71.679 - 70 T N 121.075 - 71 Y HN 8.550 - 71 Y HA 4.750 - 71 Y CA 56.293 - 71 Y CB 40.079 - 71 Y N 123.075 - 72 T HN 8.380 - 72 T HA 4.750 - 72 T CA 60.873 - 72 T CB 70.579 - 72 T N 117.875 - 73 L HN 8.230 - 73 L HA 4.310 - 73 L CA 55.363 - 73 L N 126.775 - 74 S HN 9.960 - 74 S HA 4.310 - 74 S CA 58.293 - 74 S CB 64.679 - 74 S N 118.575 - 75 S HN 8.500 - 75 S HA 4.280 - 75 S CA 59.493 - 75 S CB 63.479 - 75 S N 122.075 - 76 N HN 7.930 - 76 N HA 4.720 - 76 N CA 52.993 - 76 N CB 38.879 - 76 N N 117.875 - 77 N HN 7.920 - 77 N HA 5.070 - 77 N CA 51.493 - 77 N CB 40.079 - 77 N N 123.875 - 78 P HA 4.160 - 78 P CA 63.433 - 78 P CB 32.279 - 79 Y HN 8.880 - 79 Y HA 4.160 - 79 Y CA 60.293 - 79 Y CB 38.879 - 79 Y N 116.575 - 80 F HN 6.800 - 80 F HA 4.780 - 80 F CA 56.293 - 80 F CB 44.779 - 80 F N 114.175 - 81 N HN 8.720 - 81 N HA 4.490 - 81 N CA 53.293 - 81 N CB 38.879 - 81 N N 118.875 - 82 H HN 8.300 - 82 H HA 4.490 - 82 H CA 54.993 - 82 H CB 40.079 - 82 H N 121.575 - 83 P HA 4.750 - 83 P CA 61.933 - 83 P CB 34.579 - 84 K HN 9.800 - 84 K HA 4.720 - 84 K CA 54.433 - 84 K CB 33.479 - 84 K N 127.275 - 85 N HN 8.680 - 85 N HA 5.130 - 85 N CA 51.793 - 85 N CB 40.079 - 85 N N 125.775 - 86 L HN 8.740 - 86 L HA 4.840 - 86 L CA 54.063 - 86 L CB 44.129 - 86 L N 125.075 - 87 F HN 8.660 - 87 F HA 5.360 - 87 F CA 55.993 - 87 F CB 43.579 - 87 F N 123.575 - 88 A HN 8.800 - 88 A HA 4.540 - 88 A CA 50.123 - 88 A CB 21.669 - 88 A N 129.575 - 89 A HN 8.390 - 89 A HA 4.340 - 89 A CA 50.423 - 89 A CB 15.769 - 89 A N 100.975 - 90 I HN 7.960 - 90 I HA 4.370 - 90 I CA 64.813 - 90 I CB 39.449 - 90 I N 124.775 - 91 S HN 8.980 - 91 S HA 4.720 - 91 S CA 61.293 - 91 S CB 63.479 - 91 S N 113.175 - 92 T HN 7.500 - 92 T HA 4.480 - 92 T CA 60.573 - 92 T CB 70.579 - 92 T N 110.675 - 93 R HN 7.380 - 93 R HA 3.810 - 93 R CA 54.933 - 93 R CB 29.979 - 93 R N 124.075 - 94 Q HN 8.360 - 94 Q HA 4.750 - 94 Q CA 54.133 - 94 Q CB 28.639 - 94 Q N 125.275 - 95 Y HN 7.520 - 95 Y HA 4.110 - 95 Y CA 57.993 - 95 Y CB 37.779 - 95 Y N 125.075 - 96 N HN 9.060 - 96 N HA 4.750 - 96 N CA 50.493 - 96 N CB 37.779 - 96 N N 122.875 - 97 W HN 8.190 - 97 W HA 4.020 - 97 W CA 59.993 - 97 W CB 28.379 - 97 W N 125.775 - 98 N HN 8.180 - 98 N HA 4.630 - 98 N CA 54.793 - 98 N CB 38.879 - 98 N N 114.875 - 99 N HN 7.600 - 99 N HA 4.700 - 99 N CA 52.793 - 99 N CB 38.879 - 99 N N 117.375 - 100 I HN 6.800 - 100 I HA 4.100 - 100 I CA 60.713 - 100 I CB 37.149 - 100 I N 120.075 - 101 L HN 8.200 - 101 L HA 4.100 - 101 L CA 53.563 - 101 L CB 40.629 - 101 L N 124.075 - 102 P HA 4.520 - 102 P CA 64.733 - 102 P CB 32.279 - 103 T HN 6.860 - 103 T HA 4.520 - 103 T CA 62.373 - 103 T CB 69.479 - 103 T N 106.175 - 104 Y HN 7.680 - 104 Y HA 4.720 - 104 Y CA 56.993 - 104 Y CB 41.279 - 104 Y N 122.575 - 105 S HN 11.710 - 105 S HA 4.780 - 105 S CA 59.493 - 105 S CB 65.879 - 105 S N 121.875 - 106 G HN 10.640 - 106 G HA2 4.780 - 106 G HA3 4.780 - 106 G CA 44.743 - 106 G N 114.175 - 107 R HN 7.870 - 107 R HA 4.720 - 107 R CA 55.633 - 107 R CB 29.979 - 107 R N 119.875 - 108 E HN 8.240 - 108 E HA 4.310 - 108 E CA 57.633 - 108 E CB 28.639 - 108 E N 119.375 - 109 S HN 8.370 - 109 S HA 4.490 - 109 S CA 56.993 - 109 S CB 65.879 - 109 S N 115.375 - 110 N HN 9.210 - 110 N HA 4.520 - 110 N CA 56.393 - 110 N CB 37.779 - 110 N N 120.375 - 111 V HN 8.160 - 111 V HA 3.730 - 111 V CA 66.383 - 111 V CB 32.369 - 111 V N 118.875 - 112 Q HN 7.560 - 112 Q HA 4.580 - 112 Q CA 58.133 - 112 Q CB 27.439 - 112 Q N 120.375 - 113 K HN 8.880 - 113 K HA 3.750 - 113 K CA 60.133 - 113 K CB 32.279 - 113 K N 124.375 - 114 M HN 8.800 - 114 M HA 3.750 - 114 M CA 56.633 - 114 M CB 30.939 - 114 M N 118.575 - 115 A HN 7.680 - 115 A HA 4.220 - 115 A CA 54.923 - 115 A CB 18.069 - 115 A N 122.075 - 116 I HN 7.160 - 116 I HA 4.400 - 116 I CA 59.513 - 116 I CB 37.149 - 116 I N 114.375 - 117 S HN 7.790 - 117 S HA 4.280 - 117 S CA 61.093 - 117 S CB 62.379 - 117 S N 122.375 - 118 E HN 8.690 - 118 E HA 3.930 - 118 E CA 59.433 - 118 E CB 30.939 - 118 E N 126.775 - 119 L HN 7.070 - 119 L HA 4.140 - 119 L CA 58.563 - 119 L CB 41.829 - 119 L N 119.375 - 120 M HN 8.650 - 120 M HA 4.290 - 120 M CA 57.633 - 120 M CB 33.539 - 120 M N 114.375 - 121 A HN 8.130 - 121 A HA 4.340 - 121 A CA 55.123 - 121 A CB 18.069 - 121 A N 125.275 - 122 D HN 8.200 - 122 D HA 4.250 - 122 D CA 57.493 - 122 D CB 40.079 - 122 D N 121.075 - 123 V HN 8.800 - 123 V HA 3.640 - 123 V CA 65.883 - 123 V CB 32.269 - 123 V N 117.875 - 124 G HN 8.200 - 124 G HA2 4.190 - 124 G HA3 4.190 - 124 G CA 45.243 - 124 G N 106.675 - 125 I HN 8.850 - 125 I HA 4.250 - 125 I CA 64.813 - 125 I CB 38.449 - 125 I N 124.175 - 126 S HN 8.990 - 126 S HA 4.720 - 126 S CA 61.293 - 126 S CB 63.479 - 126 S N 112.975 - 127 V HN 8.990 - 127 V HA 4.720 - 127 V CA 66.083 - 127 V CB 32.869 - 127 V N 125.075 - 128 D HN 7.560 - 128 D HA 4.720 - 128 D CA 53.293 - 128 D CB 38.879 - 128 D N 120.375 - 129 M HN 7.020 - 129 M HA 3.810 - 129 M CA 55.933 - 129 M CB 29.839 - 129 M N 118.575 - 130 D HN 9.690 - 130 D HA 5.190 - 130 D CA 52.793 - 130 D CB 40.079 - 130 D N 130.275 - 131 Y HN 6.380 - 131 Y HA 5.190 - 131 Y CA 60.793 - 131 Y CB 41.279 - 131 Y N 121.375 - 132 G HN 8.520 - 132 G HA2 3.430 - 132 G HA3 3.960 - 132 G CA 45.443 - 132 G N 108.675 - 133 P HA 4.300 - 133 P CA 64.733 - 133 P CB 32.279 - 134 S HN 7.760 - 134 S HA 4.840 - 134 S CA 65.093 - 134 S CB 65.879 - 134 S N 112.875 - 135 S HN 6.885 - 135 S HA 4.515 - 135 S CA 61.093 - 135 S CB 69.379 - 135 S N 106.175 - 136 G HN 8.840 - 136 G HA2 4.280 - 136 G HA3 4.050 - 136 G CA 44.143 - 136 G N 113.375 - 138 A HN 8.960 - 138 A HA 3.990 - 138 A CA 54.123 - 138 A CB 18.069 - 138 A N 130.775 - 139 G HN 8.240 - 139 G HA2 3.170 - 139 G HA3 3.170 - 139 G CA 45.243 - 139 G N 104.975 - 140 S HN 8.550 - 140 S HA 4.980 - 140 S CA 61.793 - 140 S CB 64.679 - 140 S N 124.775 - 141 S HN 8.810 - 141 S HA 4.080 - 141 S CA 61.793 - 141 S CB 63.479 - 141 S N 116.875 - 142 R HN 7.790 - 142 R HA 4.193 - 142 R CA 55.433 - 142 R CB 29.979 - 142 R N 120.075 - 143 V HN 8.070 - 143 V HA 4.220 - 143 V CA 66.583 - 143 V CB 32.369 - 143 V N 122.075 - 144 Q HN 8.050 - 144 Q HA 3.640 - 144 Q CA 58.133 - 144 Q CB 25.139 - 144 Q N 114.675 - 145 R HN 6.160 - 145 R HA 3.870 - 145 R CA 58.633 - 145 R CB 29.979 - 145 R N 118.875 - 146 A HN 8.550 - 146 A HA 4.520 - 146 A CA 54.423 - 146 A CB 19.269 - 146 A N 122.575 - 147 L HN 8.640 - 147 L HA 4.160 - 147 L CA 58.063 - 147 L CB 41.829 - 147 L N 115.175 - 148 K HN 6.910 - 148 K HA 4.220 - 148 K CA 60.133 - 148 K CB 43.479 - 148 K N 115.875 - 149 E HN 9.140 - 149 E HA 4.050 - 149 E CA 58.933 - 149 E N 117.875 - 150 N HN 8.120 - 150 N HA 4.780 - 150 N CA 56.493 - 150 N CB 38.879 - 150 N N 112.175 - 151 F HN 7.540 - 151 F HA 4.140 - 151 F CA 58.293 - 151 F CB 40.079 - 151 F N 113.375 - 152 G HN 6.960 - 152 G HA2 4.110 - 152 G HA3 4.110 - 152 G CA 47.243 - 152 G N 104.475 - 153 Y HN 9.540 - 153 Y HA 4.220 - 153 Y CA 60.293 - 153 Y CB 38.879 - 153 Y N 122.375 - 154 N HN 8.060 - 154 N HA 4.190 - 154 N CA 55.293 - 154 N CB 40.079 - 154 N N 116.875 - 155 Q HN 8.300 - 155 Q HA 4.020 - 155 Q CA 57.733 - 155 Q CB 28.639 - 155 Q N 121.575 - 156 S HN 9.160 - 156 S HA 4.050 - 156 S CA 60.293 - 156 S CB 63.479 - 156 S N 115.575 - 157 V HN 8.000 - 157 V HA 4.250 - 157 V CA 63.583 - 157 V CB 32.369 - 157 V N 128.175 - 158 H HN 8.800 - 158 H HA 4.870 - 158 H CA 54.993 - 158 H CB 29.579 - 158 H N 120.875 - 159 Q HN 8.660 - 159 Q HA 5.210 - 159 Q CA 53.933 - 159 Q CB 29.839 - 159 Q N 122.575 - 160 I HN 9.090 - 160 I HA 4.840 - 160 I CA 60.213 - 160 I CB 42.949 - 160 I N 119.075 - 161 N HN 9.530 - 161 N HA 5.140 - 161 N CA 52.293 - 161 N CB 41.279 - 161 N N 122.075 - 162 R HN 7.430 - 162 R HA 5.130 - 162 R CA 57.433 - 162 R CB 29.979 - 162 R N 126.275 - 163 G HN 8.440 - 163 G HA2 3.700 - 163 G HA3 3.960 - 163 G CA 44.943 - 163 G N 103.475 - 164 D HN 7.600 - 164 D HA 4.600 - 164 D CA 54.293 - 164 D CB 41.279 - 164 D N 118.375 - 165 F HN 7.720 - 165 F HA 5.040 - 165 F CA 56.793 - 165 F CB 45.979 - 165 F N 118.075 - 166 S HN 9.240 - 166 S HA 4.630 - 166 S CA 56.993 - 166 S CB 64.679 - 166 S N 117.375 - 167 K HN 8.880 - 167 K HA 4.690 - 167 K CA 60.933 - 167 K CB 33.479 - 167 K N 123.375 - 168 Q HN 8.690 - 168 Q HA 4.250 - 168 Q CA 58.933 - 168 Q CB 28.639 - 168 Q N 115.375 - 169 D HN 7.920 - 169 D HA 4.690 - 169 D CA 56.793 - 169 D CB 40.079 - 169 D N 121.375 - 170 W HN 9.000 - 170 W HA 4.720 - 170 W CA 59.793 - 170 W CB 30.679 - 170 W N 123.875 - 171 E HN 8.260 - 171 E HA 3.460 - 171 E CA 59.933 - 171 E CB 28.639 - 171 E N 116.575 - 172 A HN 7.840 - 172 A HA 4.160 - 172 A CA 54.923 - 172 A CB 18.069 - 172 A N 118.575 - 173 Q HN 7.520 - 173 Q HA 3.780 - 173 Q CA 58.433 - 173 Q CB 28.639 - 173 Q N 117.575 - 174 I HN 7.100 - 174 I HA 3.290 - 174 I CA 63.013 - 174 I CB 35.949 - 174 I N 120.075 - 175 D HN 8.934 - 175 D HA 4.140 - 175 D CA 57.493 - 175 D CB 40.079 - 175 D N 121.875 - 176 K HN 7.770 - 176 K HA 3.930 - 176 K CA 58.933 - 176 K CB 32.279 - 176 K N 119.075 - 177 E HN 7.190 - 177 E HA 3.730 - 177 E CA 58.933 - 177 E CB 29.839 - 177 E N 119.075 - 178 L HN 7.900 - 178 L HA 3.700 - 178 L CA 57.563 - 178 L CB 41.829 - 178 L N 118.575 - 179 S HN 8.670 - 179 S HA 4.140 - 179 S CA 61.293 - 179 S CB 63.479 - 179 S N 116.075 - 180 Q HN 7.260 - 180 Q HA 4.400 - 180 Q CA 54.633 - 180 Q CB 29.839 - 180 Q N 119.575 - 181 N HN 8.090 - 181 N HA 4.190 - 181 N CA 54.293 - 181 N CB 36.579 - 181 N N 113.875 - 182 Q HN 7.840 - 182 Q HA 4.160 - 182 Q CA 52.633 - 182 Q CB 32.139 - 182 Q N 118.575 - 183 P HA 4.080 - 183 P CA 61.233 - 183 P CB 33.479 - 184 V HN 8.350 - 184 V HA 4.080 - 184 V CA 62.083 - 184 V CB 32.369 - 184 V N 122.075 - 185 Y HN 7.270 - 185 Y HA 4.110 - 185 Y CA 58.293 - 185 Y CB 38.979 - 185 Y N 129.075 - 186 Y HN 8.200 - 186 Y HA 4.770 - 186 Y CA 55.193 - 186 Y CB 38.979 - 186 Y N 104.475 - 187 Q HN 8.200 - 187 Q HA 4.720 - 187 Q CA 54.133 - 187 Q CB 41.639 - 187 Q N 118.075 - 188 G HN 8.040 - 188 G HA2 4.810 - 188 G HA3 4.810 - 188 G CA 44.443 - 188 G N 102.475 - 189 V HN 9.350 - 189 V HA 4.840 - 189 V CA 62.783 - 189 V CB 35.869 - 189 V N 119.575 - 190 G HN 8.460 - 190 G HA2 4.020 - 190 G HA3 4.020 - 190 G CA 44.243 - 190 G N 117.375 - 191 K HN 8.770 - 191 K HA 4.720 - 191 K CA 58.933 - 191 K CB 33.779 - 191 K N 122.375 - 192 V HN 7.950 - 192 V HA 4.370 - 192 V CA 61.283 - 192 V CB 32.369 - 192 V N 113.175 - 193 G HN 7.800 - 193 G HA2 3.930 - 193 G HA3 3.930 - 193 G CA 43.943 - 193 G N 110.175 - 194 G HN 8.900 - 194 G HA2 3.900 - 194 G HA3 3.900 - 194 G CA 44.443 - 194 G N 108.375 - 195 H HN 8.410 - 195 H HA 4.720 - 195 H CA 56.493 - 195 H CB 38.879 - 195 H N 120.875 - 196 A HN 6.870 - 196 A HA 4.720 - 196 A CA 49.623 - 196 A CB 22.769 - 196 A N 126.275 - 197 F HN 8.360 - 197 F HA 4.660 - 197 F CA 55.293 - 197 F CB 38.879 - 197 F N 116.575 - 198 V HN 7.580 - 198 V HA 4.180 - 198 V CA 60.083 - 198 V CB 37.069 - 198 V N 116.075 - 199 I HN 8.680 - 199 I HA 4.840 - 199 I CA 59.013 - 199 I CB 38.349 - 199 I N 126.075 - 200 D HN 9.130 - 200 D HA 4.660 - 200 D CA 52.293 - 200 D CB 42.379 - 200 D N 125.775 - 201 G HN 7.620 - 201 G HA2 3.990 - 201 G HA3 3.990 - 201 G CA 44.943 - 201 G N 104.975 - 202 A HN 9.940 - 202 A HA 5.230 - 202 A CA 52.623 - 202 A CB 22.769 - 202 A N 125.275 - 208 Y HN 9.960 - 208 Y HA 5.190 - 208 Y CA 57.293 - 208 Y CB 41.179 - 208 Y N 119.875 - 209 H HN 8.250 - 209 H HA 3.840 - 209 H CA 51.493 - 209 H CB 27.279 - 209 H N 122.875 - 210 V HN 8.070 - 210 V HA 3.990 - 210 V CA 60.583 - 210 V CB 37.069 - 210 V N 127.075 - 211 N HN 8.460 - 211 N HA 5.280 - 211 N CA 55.793 - 211 N CB 41.179 - 211 N N 116.875 - 212 W HN 8.530 - 212 W HA 4.720 - 212 W CA 53.793 - 212 W CB 31.879 - 212 W N 127.275 - 213 G HN 8.040 - 213 G HA2 4.360 - 213 G HA3 4.360 - 213 G CA 44.443 - 213 G N 102.475 - 214 W HN 8.810 - 214 W HA 4.720 - 214 W CA 53.293 - 214 W CB 28.379 - 214 W N 121.175 - 215 G HN 8.310 - 215 G HA2 3.870 - 215 G HA3 3.870 - 215 G CA 45.443 - 215 G N 108.875 - 216 G HN 8.630 - 216 G HA2 3.900 - 216 G HA3 3.900 - 216 G CA 43.943 - 216 G N 112.375 - 217 V HN 7.180 - 217 V HA 3.840 - 217 V CA 65.383 - 217 V CB 32.369 - 217 V N 123.575 - 218 S HN 8.930 - 218 S HA 4.190 - 218 S CA 61.993 - 218 S CB 65.879 - 218 S N 115.575 - 219 D HN 7.990 - 219 D HA 4.720 - 219 D CA 56.493 - 219 D CB 40.079 - 219 D N 127.275 - 220 G HN 7.370 - 220 G HA2 3.870 - 220 G HA3 3.870 - 220 G CA 44.943 - 220 G N 105.175 - 221 F HN 8.710 - 221 F HA 5.220 - 221 F CA 57.993 - 221 F CB 40.079 - 221 F N 120.375 - 222 F HN 9.930 - 222 F HA 5.010 - 222 F CA 57.293 - 222 F CB 37.179 - 222 F N 121.575 - 223 R HN 9.020 - 223 R HA 4.680 - 223 R CA 55.433 - 223 R CB 32.279 - 223 R N 122.975 - 224 L HN 8.910 - 224 L HA 4.630 - 224 L CA 57.063 - 224 L CB 40.629 - 224 L N 118.875 - 225 D HN 7.810 - 225 D HA 4.810 - 225 D CA 51.493 - 225 D CB 40.079 - 225 D N 111.975 - 228 N HN 7.560 - 228 N HA 4.720 - 228 N CA 50.293 - 228 N CB 38.879 - 228 N N 120.375 - 229 P HA 4.490 - 229 P CA 62.633 - 229 P CB 31.079 - 230 S HN 8.840 - 230 S HA 3.930 - 230 S CA 59.493 - 230 S CB 63.479 - 230 S N 117.175 - 231 A HN 7.480 - 231 A HA 4.190 - 231 A CA 51.923 - 231 A CB 19.269 - 231 A N 123.575 - 232 L HN 7.920 - 232 L HA 4.690 - 232 L CA 56.863 - 232 L CB 38.329 - 232 L N 121.375 - 233 G HN 8.310 - 233 G HA2 3.870 - 233 G HA3 3.870 - 233 G CA 45.443 - 233 G N 108.875 - 234 T HN 6.890 - 234 T CA 62.373 - 234 T CB 69.479 - 234 T N 106.175 - 235 G HN 7.930 - 235 G HA2 3.780 - 235 G HA3 4.050 - 235 G CA 43.243 - 235 G N 114.375 - 236 G HN 8.270 - 236 G HA2 3.700 - 236 G HA3 3.960 - 236 G CA 45.743 - 236 G N 107.375 - 237 G HN 8.310 - 237 G HA2 3.870 - 237 G HA3 3.870 - 237 G CA 45.443 - 237 G N 108.875 - 238 A HN 8.140 - 238 A HA 4.340 - 238 A CA 51.623 - 238 A CB 19.169 - 238 A N 125.575 - 239 G HN 8.250 - 239 G HA2 3.460 - 239 G HA3 3.840 - 239 G CA 45.443 - 239 G N 108.175 - 240 G HN 7.520 - 240 G HA2 3.430 - 240 G HA3 3.840 - 240 G CA 44.143 - 240 G N 108.375 - 241 F HN 7.690 - 241 F HA 4.540 - 241 F CA 56.493 - 241 F CB 37.779 - 241 F N 121.475 - 242 N HN 8.110 - 242 N HA 4.930 - 242 N CA 54.493 - 242 N CB 40.079 - 242 N N 116.275 - 243 G HN 8.890 - 243 G HA2 3.730 - 243 G HA3 4.520 - 243 G CA 43.443 - 243 G N 110.375 - 244 Y HN 8.580 - 244 Y HA 3.930 - 244 Y CA 58.293 - 244 Y CB 36.579 - 244 Y N 118.575 - 246 S HN 8.250 - 246 S HA 5.130 - 246 S CA 56.993 - 246 S CB 65.879 - 246 S N 114.675 - 247 A HN 9.150 - 247 A HA 5.230 - 247 A CA 49.923 - 247 A CB 22.769 - 247 A N 119.575 - 248 V HN 8.820 - 248 V HA 4.460 - 248 V CA 62.783 - 248 V CB 33.469 - 248 V N 120.275 - 249 V HN 7.900 - 249 V HA 3.700 - 249 V CA 57.783 - 249 V CB 33.969 - 249 V N 118.575 - 250 G HN 8.530 - 250 G HA2 3.670 - 250 G HA3 3.670 - 250 G CA 44.143 - 250 G N 107.675 - 251 I HN 8.350 - 251 I HA 4.750 - 251 I CA 63.013 - 251 I CB 37.149 - 251 I N 118.075 - 252 K HN 7.180 - 252 K HA 3.840 - 252 K CA 53.433 - 252 K CB 32.279 - 252 K N 123.575 - -S2 -5 0.748277480837 K -6 0.792316275524 S -7 0.885090433885 L -8 0.907054388411 L -9 0.904879078935 D -10 0.864144087006 S -11 0.815197622992 K -12 0.749957062296 G -13 0.729872245882 I -14 0.747392662873 H -15 0.796366453249 Y -16 0.839387359027 N -17 0.850402517245 Q -18 0.846031178536 G -19 0.801187904549 N -20 0.771847557206 P -21 0.780329224712 Y -22 0.827293388884 N -23 0.875764961476 L -24 0.861724285568 L -25 0.824078626494 T -26 0.769001072633 P -27 0.756863222201 V -28 0.778029582846 I -29 0.812164070896 E -30 0.845792179999 K -31 0.849337557954 V -32 0.868705175977 K -33 0.860070158268 P -34 0.849279223297 G -35 0.798393288496 E -36 0.734362948532 Q -37 0.721068721374 S -38 0.747261649174 F -39 0.806274353072 V -40 0.811295091305 G -41 0.790693702237 Q -42 0.742621664448 H -43 0.732686308121 A -44 0.736319799275 A -45 0.797406510072 T -46 0.841998112989 G -47 0.886302506128 S -48 0.893019088769 V -49 0.892125575911 A -50 0.899107746754 T -51 0.904031807362 A -52 0.916809008853 T -53 0.923129588981 A -54 0.933162018496 Q -55 0.926210966298 I -56 0.90568290387 M -57 0.877339624725 K -58 0.871975115294 Y -59 0.870517043179 H -60 0.868824950335 N -61 0.852080077772 Y -62 0.860015994945 P -63 0.865876119116 N -64 0.870071962515 K -65 0.834593261347 G -66 0.828130166769 L -67 0.820966005497 K -68 0.854540542869 D -69 0.865607846086 Y -70 0.88778511161 T -71 0.827771019759 Y -72 0.758794918161 T -73 0.672754237754 L -74 0.640538168099 S -75 0.627739878525 S -76 0.623072613591 N -77 0.658258011953 N -78 0.7176619348 P -79 0.80570361956 Y -80 0.842808041928 F -81 0.838759856205 N -82 0.855003437128 H -83 0.859963772538 P -84 0.875326850136 K -85 0.875379228347 N -86 0.881826890107 L -87 0.894840250565 F -88 0.900619107682 A -89 0.904716289893 A -90 0.883231931772 I -91 0.86219470293 S -92 0.840569108025 T -93 0.834679786496 R -94 0.831086863223 Q -95 0.834929504091 Y -96 0.84015374958 N -97 0.834035555993 W -98 0.780146944534 N -99 0.719719258708 N -100 0.687717527636 I -101 0.70303603171 L -102 0.736267679633 P -103 0.774093102188 T -104 0.815660396634 Y -105 0.854439653665 S -106 0.868241722944 G -107 0.817759614013 R -108 0.793997074473 E -109 0.791152006227 S -110 0.837288086116 N -111 0.867942210629 V -112 0.881491428923 Q -113 0.880992381343 K -114 0.869900808447 M -115 0.856298453731 A -116 0.856756316859 I -117 0.864521042868 S -118 0.875331381892 E -119 0.861681418793 L -120 0.859555699684 M -121 0.864232354911 A -122 0.878634557478 D -123 0.869033098621 V -124 0.853998871764 G -125 0.859636104144 I -126 0.865642086513 S -127 0.865900655677 V -128 0.838183561304 D -129 0.844108042042 M -130 0.853152720675 D -131 0.864739221034 Y -132 0.86460279515 G -133 0.873132968062 P -134 0.894839287738 S -135 0.886359960306 S -136 0.853089966347 G -138 0.839118209689 A -139 0.868733014168 G -140 0.879661153702 S -141 0.868110351771 S -142 0.864015677631 R -143 0.874888376461 V -144 0.891386479078 Q -145 0.885448447272 R -146 0.878664472922 A -147 0.882840538547 L -148 0.899408471557 K -149 0.896568241828 E -150 0.881023056734 N -151 0.859653464412 F -152 0.856649884301 G -153 0.852215588704 Y -154 0.850852323715 N -155 0.827832925078 Q -156 0.793500940953 S -157 0.782279881549 V -158 0.79895685757 H -159 0.844724021655 Q -160 0.868771595358 I -161 0.850207673484 N -162 0.820495970118 R -163 0.798732660417 G -164 0.806876412078 D -165 0.832755766387 F -166 0.85168204478 S -167 0.868879114015 K -168 0.857643509369 Q -169 0.866987594703 D -170 0.867495948756 W -171 0.8870113681 E -172 0.883900481841 A -173 0.894112526159 Q -174 0.897348418529 I -175 0.907232543467 D -176 0.901407628196 K -177 0.895806158954 E -178 0.87709384674 L -179 0.859722365877 S -180 0.844213859237 Q -181 0.846488767296 N -182 0.82744687117 Q -183 0.795305794266 P -184 0.787508631512 V -185 0.822309711166 Y -186 0.885513549187 Y -187 0.914467190996 Q -188 0.900996528376 G -189 0.860879749468 V -190 0.827057391837 G -191 0.812354273314 K -192 0.8016737273 V -193 0.80079391954 G -194 0.810087661823 G -195 0.838101796892 H -196 0.864425514978 A -197 0.875763890923 F -198 0.876994286089 V -199 0.850276010655 I -200 0.818316591157 D -201 0.806370365834 G -202 0.832644901249 A -208 0.903718643698 Y -209 0.907528273893 H -210 0.902334359955 V -211 0.901969068731 N -212 0.898735781766 W -213 0.87606314178 G -214 0.832840816485 W -215 0.788716724286 G -216 0.797073099564 G -217 0.832589002934 V -218 0.862051949419 S -219 0.834098939788 D -220 0.785305383951 G -221 0.780460155218 F -222 0.799862522775 F -223 0.833893274136 R -224 0.834549137863 L -225 0.817235891404 D -228 0.722839593788 N -229 0.7227368926 P -230 0.748708811543 S -231 0.746149352092 A -232 0.740385028269 L -233 0.722456422366 G -234 0.724804932692 T -235 0.69776312366 G -236 0.592902606829 G -237 0.538322545627 G -238 0.54504593022 A -239 0.636406867986 G -240 0.726626894166 G -241 0.779443902942 F -242 0.815254706169 N -243 0.832870180209 G -244 0.839058179694 Y -246 0.879659425832 S -247 0.900925838571 A -248 0.887722917632 V -249 0.885764408421 V -250 0.865139544896 G -251 0.851997542334 I -252 0.836712278102 K - -pH -6.00 diff --git a/train_model/shifts/5571.tab b/train_model/shifts/5571.tab deleted file mode 100644 index 0c0812b..0000000 --- a/train_model/shifts/5571.tab +++ /dev/null @@ -1,1109 +0,0 @@ -REMARK 63 D HN 9.220 30.517 15.700 -REMARK 63 D HA 4.760 30.517 15.700 -REMARK 63 D C 175.100 30.517 15.700 -REMARK 63 D CA 54.900 30.517 15.700 -REMARK 63 D CB 40.800 30.517 15.700 -REMARK 63 D N 122.898 30.517 15.700 -REMARK 64 S HN 7.800 25.227 15.700 -REMARK 64 S HA 4.560 25.227 15.700 -REMARK 64 S C 172.900 25.227 15.700 -REMARK 64 S CA 57.200 25.227 15.700 -REMARK 64 S CB 64.200 25.227 15.700 -REMARK 64 S N 111.198 25.227 15.700 -REMARK 148 I HN 6.970 29.203 15.700 -REMARK 148 I HA 4.090 29.203 15.700 -REMARK 148 I C 180.900 29.203 15.700 -REMARK 148 I CA 62.500 29.203 15.700 -REMARK 148 I CB 38.900 29.203 15.700 -REMARK 148 I N 120.698 29.203 15.700 - -DATA SEQUENCE MPKALIVYGS TTGNTEYTAE TIARELADAG YEVDSRDAAS VEAGGLFEGF -DATA SEQUENCE DLVLLGCSTW GDDSIELQDD FIPLFDSLEE TGAQGRKVAC FGCGDSSYEY -DATA SEQUENCE FCGAVDAIEE KLKNLGAEIV QDGLRIDGDP RAARDDIVGW AHDVRGAI - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 P HA 4.340 - 2 P C 172.000 - 2 P CA 61.400 - 2 P CB 32.600 - 2 P CG 26.300 - 3 K HN 10.190 - 3 K HA 5.500 - 3 K C 175.800 - 3 K CA 55.600 - 3 K CB 36.000 - 3 K CG 24.900 - 3 K N 122.498 - 4 A HN 9.470 - 4 A HA 6.040 - 4 A C 173.800 - 4 A CA 49.600 - 4 A CB 22.900 - 4 A N 126.898 - 5 L HN 8.150 - 5 L HA 4.970 - 5 L C 174.600 - 5 L CA 52.600 - 5 L CB 42.600 - 5 L CG 27.100 - 5 L N 124.998 - 6 I HN 9.150 - 6 I HA 5.390 - 6 I C 174.800 - 6 I CA 59.600 - 6 I CB 40.400 - 6 I N 125.998 - 7 V HN 8.780 - 7 V HA 5.570 - 7 V C 174.900 - 7 V CA 59.900 - 7 V CB 34.100 - 7 V N 125.598 - 8 Y HN 7.820 - 8 Y HA 6.310 - 8 Y C 172.800 - 8 Y CA 53.800 - 8 Y CB 41.900 - 8 Y CG 127.400 - 8 Y N 120.798 - 9 G HN 8.400 - 9 G HA2 5.060 - 9 G HA3 3.560 - 9 G C 172.600 - 9 G CA 44.900 - 9 G N 110.198 - 10 S HN 9.250 - 10 S HA 5.280 - 10 S C 174.100 - 10 S CA 56.900 - 10 S CB 67.100 - 10 S N 118.198 - 11 T HN 11.630 - 11 T HA 4.410 - 11 T C 175.500 - 11 T CA 65.400 - 11 T CB 69.600 - 11 T N 131.598 - 12 T HN 9.620 - 12 T HA 4.890 - 12 T C 174.900 - 12 T CA 60.400 - 12 T CB 68.900 - 12 T N 114.398 - 13 G HN 7.580 - 13 G HA2 4.540 - 13 G HA3 3.920 - 13 G C 177.100 - 13 G CA 45.800 - 13 G N 110.198 - 14 N HN 9.810 - 14 N HA 4.790 - 14 N C 179.000 - 14 N CA 57.100 - 14 N CB 35.800 - 14 N CG 175.200 - 14 N N 127.998 - 15 T HN 11.990 - 15 T HA 3.820 - 15 T C 176.400 - 15 T CA 68.000 - 15 T CB 66.900 - 15 T N 127.898 - 16 E HN 7.260 - 16 E HA 2.940 - 16 E C 176.300 - 16 E CA 59.800 - 16 E CB 29.200 - 16 E CG 35.400 - 16 E N 121.798 - 17 Y HN 8.190 - 17 Y HA 4.100 - 17 Y C 179.200 - 17 Y CA 61.300 - 17 Y CB 37.500 - 17 Y CG 129.300 - 17 Y N 121.198 - 18 T HN 8.040 - 18 T HA 3.300 - 18 T C 174.600 - 18 T CA 68.100 - 18 T CB 67.600 - 18 T N 120.198 - 19 A HN 8.290 - 19 A HA 3.440 - 19 A C 178.400 - 19 A CA 55.400 - 19 A CB 19.000 - 19 A N 123.898 - 20 E HN 8.100 - 20 E HA 3.860 - 20 E C 179.100 - 20 E CA 59.000 - 20 E CB 29.400 - 20 E CG 35.900 - 20 E N 118.298 - 21 T HN 7.690 - 21 T HA 3.610 - 21 T C 176.600 - 21 T CA 66.700 - 21 T CB 67.900 - 21 T N 118.098 - 22 I HN 7.850 - 22 I HA 3.100 - 22 I C 177.100 - 22 I CA 66.100 - 22 I CB 38.100 - 22 I N 122.598 - 23 A HN 8.680 - 23 A HA 3.610 - 23 A C 179.400 - 23 A CA 55.700 - 23 A CB 18.200 - 23 A N 120.998 - 24 R HN 7.630 - 24 R HA 3.990 - 24 R C 178.300 - 24 R CA 58.800 - 24 R CB 29.700 - 24 R CG 26.900 - 24 R N 116.998 - 25 E HN 7.310 - 25 E HA 3.950 - 25 E C 180.000 - 25 E CA 58.500 - 25 E CB 29.400 - 25 E CG 37.100 - 25 E N 117.998 - 26 L HN 8.130 - 26 L HA 3.690 - 26 L C 179.500 - 26 L CA 57.900 - 26 L CB 40.500 - 26 L CG 27.100 - 26 L N 118.498 - 27 A HN 8.630 - 27 A HA 4.710 - 27 A C 182.500 - 27 A CA 54.600 - 27 A CB 17.800 - 27 A N 124.698 - 28 D HN 8.300 - 28 D HA 4.500 - 28 D C 177.200 - 28 D CA 56.700 - 28 D CB 40.500 - 28 D CG 181.000 - 28 D N 120.698 - 29 A HN 7.350 - 29 A HA 4.550 - 29 A C 177.400 - 29 A CA 51.500 - 29 A CB 18.500 - 29 A N 119.998 - 30 G HN 7.960 - 30 G HA2 4.370 - 30 G HA3 3.800 - 30 G C 175.400 - 30 G CA 45.200 - 30 G N 105.898 - 31 Y HN 8.170 - 31 Y HA 4.430 - 31 Y C 176.500 - 31 Y CA 58.500 - 31 Y CB 38.200 - 31 Y CG 131.500 - 31 Y N 120.698 - 32 E HN 8.450 - 32 E HA 4.580 - 32 E C 175.800 - 32 E CA 56.200 - 32 E CB 30.200 - 32 E CG 36.200 - 32 E N 122.198 - 33 V HN 8.800 - 33 V HA 4.960 - 33 V C 174.300 - 33 V CA 61.500 - 33 V CB 34.100 - 33 V N 126.698 - 34 D HN 8.900 - 34 D HA 4.930 - 34 D C 174.100 - 34 D CA 52.600 - 34 D CB 43.000 - 34 D CG 180.000 - 34 D N 130.898 - 35 S HN 8.330 - 35 S HA 5.640 - 35 S C 175.100 - 35 S CA 56.300 - 35 S CB 64.200 - 35 S N 119.398 - 36 R HN 9.540 - 36 R HA 4.720 - 36 R C 173.100 - 36 R CA 54.100 - 36 R CB 34.500 - 36 R CG 26.400 - 36 R N 125.098 - 37 D HN 8.200 - 37 D HA 3.450 - 37 D C 175.800 - 37 D CA 52.700 - 37 D CB 41.300 - 37 D CG 179.100 - 37 D N 122.398 - 38 A HN 9.360 - 38 A HA 3.620 - 38 A C 178.000 - 38 A CA 54.400 - 38 A CB 18.500 - 38 A N 131.098 - 39 A HN 8.930 - 39 A HA 4.220 - 39 A C 178.700 - 39 A CA 54.000 - 39 A CB 18.700 - 39 A N 118.498 - 40 S HN 8.110 - 40 S HA 4.610 - 40 S C 174.800 - 40 S CA 58.000 - 40 S CB 65.000 - 40 S N 110.798 - 41 V HN 6.970 - 41 V HA 4.620 - 41 V C 175.000 - 41 V CA 59.700 - 41 V CB 33.700 - 41 V N 114.198 - 42 E HN 8.220 - 42 E HA 4.460 - 42 E C 176.500 - 42 E CA 54.300 - 42 E CB 31.200 - 42 E CG 36.300 - 42 E N 121.998 - 43 A HN 8.600 - 43 A HA 3.540 - 43 A C 179.200 - 43 A CA 55.300 - 43 A CB 20.000 - 43 A N 124.598 - 44 G HN 8.290 - 44 G HA2 3.670 - 44 G HA3 3.530 - 44 G C 176.500 - 44 G CA 47.800 - 44 G N 102.998 - 45 G HN 8.960 - 45 G HA2 3.980 - 45 G HA3 3.820 - 45 G C 176.500 - 45 G CA 46.400 - 45 G N 116.898 - 46 L HN 7.550 - 46 L HA 4.070 - 46 L C 176.800 - 46 L CA 58.100 - 46 L CB 42.100 - 46 L CG 27.000 - 46 L N 120.998 - 47 F HN 8.530 - 47 F HA 4.880 - 47 F C 176.400 - 47 F CA 54.100 - 47 F CB 36.600 - 47 F CG 140.800 - 47 F N 110.398 - 48 E HN 7.580 - 48 E HA 4.070 - 48 E C 177.800 - 48 E CA 58.100 - 48 E CB 28.900 - 48 E CG 35.900 - 48 E N 118.298 - 49 G HN 8.470 - 49 G HA2 3.930 - 49 G HA3 3.600 - 49 G C 174.200 - 49 G CA 45.000 - 49 G N 109.598 - 50 F HN 7.590 - 50 F HA 4.460 - 50 F C 175.200 - 50 F CA 59.600 - 50 F CB 40.300 - 50 F CG 140.200 - 50 F N 116.998 - 51 D HN 8.690 - 51 D HA 4.640 - 51 D C 175.200 - 51 D CA 56.600 - 51 D CB 42.900 - 51 D CG 179.700 - 51 D N 121.298 - 52 L HN 7.770 - 52 L HA 4.910 - 52 L C 173.800 - 52 L CA 53.800 - 52 L CB 46.100 - 52 L CG 27.600 - 52 L N 119.098 - 53 V HN 8.580 - 53 V HA 4.820 - 53 V C 173.500 - 53 V CA 60.600 - 53 V CB 34.400 - 53 V N 126.898 - 54 L HN 9.470 - 54 L HA 5.970 - 54 L C 175.400 - 54 L CA 52.400 - 54 L CB 44.500 - 54 L CG 27.600 - 54 L N 125.698 - 55 L HN 8.310 - 55 L HA 5.500 - 55 L C 174.500 - 55 L CA 52.700 - 55 L CB 45.000 - 55 L CG 27.200 - 55 L N 121.198 - 56 G HN 8.920 - 56 G HA2 4.330 - 56 G HA3 1.550 - 56 G C 172.900 - 56 G CA 42.600 - 56 G N 110.098 - 57 C HN 7.940 - 57 C HA 4.950 - 57 C C 172.900 - 57 C CA 59.000 - 57 C CB 30.300 - 57 C N 119.698 - 58 S HN 7.490 - 58 S HA 5.060 - 58 S C 174.000 - 58 S CA 56.300 - 58 S CB 63.900 - 58 S N 119.498 - 59 T HN 6.020 - 59 T HA 4.390 - 59 T C 171.000 - 59 T CA 63.400 - 59 T CB 70.400 - 59 T N 111.198 - 60 W HN 8.600 - 60 W HA 2.900 - 60 W C 174.500 - 60 W CA 56.300 - 60 W CB 30.000 - 60 W CG 112.000 - 60 W N 129.998 - 61 G HN 8.510 - 61 G HA2 5.010 - 61 G HA3 3.740 - 61 G C 174.600 - 61 G CA 45.300 - 61 G N 111.298 - 62 D HN 8.830 - 62 D HA 4.960 - 62 D C 176.000 - 62 D CA 55.800 - 62 D CB 40.700 - 62 D CG 179.800 - 62 D N 123.698 - 65 I HN 8.210 - 65 I HA 4.140 - 65 I C 175.400 - 65 I CA 61.800 - 65 I CB 38.200 - 65 I N 118.898 - 66 E HN 7.610 - 66 E HA 4.570 - 66 E C 175.200 - 66 E CA 53.600 - 66 E CB 32.300 - 66 E CG 36.100 - 66 E N 125.198 - 67 L HN 8.760 - 67 L HA 3.970 - 67 L C 174.800 - 67 L CA 55.100 - 67 L CB 41.900 - 67 L CG 29.200 - 67 L N 123.998 - 68 Q HN 6.000 - 68 Q HA 3.380 - 68 Q C 177.500 - 68 Q CA 58.800 - 68 Q CB 27.300 - 68 Q CG 33.200 - 68 Q N 119.798 - 69 D HN 7.640 - 69 D HA 3.940 - 69 D C 178.000 - 69 D CA 58.400 - 69 D CB 41.400 - 69 D CG 179.100 - 69 D N 120.898 - 70 D HN 7.570 - 70 D HA 4.400 - 70 D C 175.900 - 70 D CA 56.400 - 70 D CB 41.300 - 70 D CG 179.600 - 70 D N 113.198 - 71 F HN 7.990 - 71 F HA 3.880 - 71 F C 176.400 - 71 F CA 58.600 - 71 F CB 43.500 - 71 F CG 141.500 - 71 F N 120.198 - 72 I HN 7.160 - 72 I HA 3.670 - 72 I C 173.900 - 72 I CA 68.600 - 72 I CB 36.300 - 72 I N 118.098 - 73 P HA 4.360 - 73 P C 179.400 - 73 P CA 65.800 - 73 P CB 30.700 - 73 P CG 28.300 - 73 P N 133.998 - 74 L HN 6.850 - 74 L HA 3.780 - 74 L C 177.700 - 74 L CA 57.300 - 74 L CB 40.400 - 74 L CG 27.000 - 74 L N 118.398 - 75 F HN 8.260 - 75 F HA 3.930 - 75 F C 179.300 - 75 F CA 62.000 - 75 F CB 40.100 - 75 F CG 138.200 - 75 F N 118.898 - 76 D HN 8.950 - 76 D HA 4.310 - 76 D C 176.800 - 76 D CA 56.900 - 76 D CB 40.200 - 76 D CG 178.000 - 76 D N 120.398 - 77 S HN 7.380 - 77 S HA 4.860 - 77 S C 175.900 - 77 S CA 57.200 - 77 S CB 63.600 - 77 S N 113.298 - 78 L HN 7.090 - 78 L HA 3.850 - 78 L C 178.800 - 78 L CA 57.300 - 78 L CB 42.700 - 78 L CG 26.700 - 78 L N 122.898 - 79 E HN 10.270 - 79 E HA 4.010 - 79 E C 177.100 - 79 E CA 59.800 - 79 E CB 29.100 - 79 E CG 36.800 - 79 E N 120.698 - 80 E HN 8.060 - 80 E HA 4.530 - 80 E C 178.300 - 80 E CA 56.300 - 80 E CB 30.100 - 80 E CG 36.000 - 80 E N 116.998 - 81 T HN 7.290 - 81 T HA 4.250 - 81 T C 175.200 - 81 T CA 63.600 - 81 T CB 70.800 - 81 T N 109.398 - 82 G HN 8.060 - 82 G HA2 4.260 - 82 G HA3 3.900 - 82 G C 175.600 - 82 G CA 46.300 - 82 G N 108.798 - 83 A HN 8.360 - 83 A HA 4.000 - 83 A C 177.100 - 83 A CA 54.000 - 83 A CB 19.000 - 83 A N 122.198 - 84 Q HN 8.060 - 84 Q HA 3.690 - 84 Q C 177.800 - 84 Q CA 58.700 - 84 Q CB 27.700 - 84 Q CG 33.800 - 84 Q N 117.398 - 85 G HN 8.460 - 85 G HA2 4.160 - 85 G HA3 3.800 - 85 G C 172.800 - 85 G CA 45.600 - 85 G N 114.798 - 86 R HN 8.060 - 86 R HA 4.400 - 86 R C 175.100 - 86 R CA 53.500 - 86 R CB 30.800 - 86 R CG 25.900 - 86 R N 122.998 - 87 K HN 8.620 - 87 K HA 5.000 - 87 K C 175.600 - 87 K CA 56.700 - 87 K CB 31.800 - 87 K CG 26.000 - 87 K N 126.398 - 88 V HN 8.760 - 88 V HA 6.050 - 88 V C 174.800 - 88 V CA 58.100 - 88 V CB 36.600 - 88 V N 120.098 - 89 A HN 8.560 - 89 A HA 4.970 - 89 A C 176.300 - 89 A CA 52.400 - 89 A CB 23.200 - 89 A N 121.398 - 90 C HN 10.080 - 90 C HA 6.050 - 90 C C 172.200 - 90 C CA 57.500 - 90 C CB 32.300 - 90 C N 118.298 - 91 F HN 8.850 - 91 F HA 5.550 - 91 F C 173.900 - 91 F CA 54.500 - 91 F CB 43.800 - 91 F CG 139.700 - 91 F N 114.598 - 92 G HN 8.390 - 92 G HA2 3.880 - 92 G HA3 3.570 - 92 G C 170.200 - 92 G CA 46.600 - 92 G N 102.698 - 93 C HN 5.660 - 93 C HA 5.110 - 93 C C 175.200 - 93 C CA 58.700 - 93 C CB 29.500 - 93 C N 114.598 - 94 G HN 8.930 - 94 G HA2 5.230 - 94 G HA3 4.410 - 94 G C 173.700 - 94 G CA 46.300 - 94 G N 112.898 - 95 D HN 9.550 - 95 D HA 5.670 - 95 D C 176.300 - 95 D CA 53.800 - 95 D CB 43.900 - 95 D CG 179.900 - 95 D N 124.698 - 96 S HN 9.270 - 96 S HA 3.830 - 96 S C 174.800 - 96 S CA 60.200 - 96 S CB 61.400 - 96 S N 123.998 - 97 S HN 9.150 - 97 S HA 4.160 - 97 S C 174.900 - 97 S CA 60.400 - 97 S CB 62.700 - 97 S N 119.298 - 98 Y HN 7.690 - 98 Y HA 4.060 - 98 Y C 175.000 - 98 Y CA 58.300 - 98 Y CB 38.100 - 98 Y CG 130.400 - 98 Y N 121.598 - 99 E HN 8.410 - 99 E HA 3.780 - 99 E C 177.200 - 99 E CA 58.700 - 99 E CB 29.500 - 99 E CG 35.200 - 99 E N 120.498 - 100 Y HN 8.490 - 100 Y HA 4.860 - 100 Y C 178.200 - 100 Y CA 55.400 - 100 Y CB 36.000 - 100 Y CG 131.400 - 100 Y N 117.598 - 101 F HN 8.440 - 101 F HA 4.970 - 101 F C 176.300 - 101 F CA 57.100 - 101 F CB 38.300 - 101 F CG 138.400 - 101 F N 128.198 - 102 C HN 9.760 - 102 C HA 3.640 - 102 C C 175.600 - 102 C CA 62.300 - 102 C CB 25.300 - 102 C N 122.998 - 103 G HN 7.330 - 103 G HA2 4.030 - 103 G HA3 3.370 - 103 G C 174.700 - 103 G CA 47.400 - 103 G N 102.598 - 104 A HN 8.810 - 104 A HA 3.640 - 104 A C 178.800 - 104 A CA 55.200 - 104 A CB 20.500 - 104 A N 122.398 - 105 V HN 7.160 - 105 V HA 3.180 - 105 V C 177.300 - 105 V CA 66.600 - 105 V CB 31.200 - 105 V N 115.498 - 106 D HN 6.810 - 106 D HA 4.210 - 106 D C 178.200 - 106 D CA 57.400 - 106 D CB 40.100 - 106 D CG 179.400 - 106 D N 116.698 - 107 A HN 7.640 - 107 A HA 4.160 - 107 A C 181.100 - 107 A CA 55.000 - 107 A CB 17.700 - 107 A N 120.798 - 108 I HN 8.230 - 108 I HA 3.840 - 108 I C 177.500 - 108 I CA 66.500 - 108 I CB 38.700 - 108 I N 119.898 - 109 E HN 8.610 - 109 E HA 3.810 - 109 E C 178.600 - 109 E CA 61.300 - 109 E CB 30.300 - 109 E CG 38.900 - 109 E N 119.298 - 110 E HN 8.160 - 110 E HA 4.000 - 110 E C 178.500 - 110 E CA 59.500 - 110 E CB 29.500 - 110 E CG 35.700 - 110 E N 117.198 - 111 K HN 7.700 - 111 K HA 4.130 - 111 K C 178.800 - 111 K CA 60.300 - 111 K CB 32.300 - 111 K CG 26.300 - 111 K N 119.498 - 112 L HN 8.520 - 112 L HA 3.820 - 112 L C 179.300 - 112 L CA 58.200 - 112 L CB 41.500 - 112 L CG 26.700 - 112 L N 117.498 - 113 K HN 8.500 - 113 K HA 4.090 - 113 K C 181.300 - 113 K CA 60.100 - 113 K CB 32.000 - 113 K CG 25.700 - 113 K N 119.998 - 114 N HN 8.020 - 114 N HA 4.550 - 114 N C 176.900 - 114 N CA 55.800 - 114 N CB 38.100 - 114 N CG 176.200 - 114 N N 120.198 - 115 L HN 7.800 - 115 L HA 4.390 - 115 L C 176.800 - 115 L CA 54.800 - 115 L CB 42.100 - 115 L CG 26.100 - 115 L N 118.998 - 116 G HN 7.770 - 116 G HA2 4.300 - 116 G HA3 3.920 - 116 G C 176.700 - 116 G CA 45.800 - 116 G N 104.898 - 117 A HN 8.120 - 117 A HA 4.740 - 117 A C 175.500 - 117 A CA 52.600 - 117 A CB 20.800 - 117 A N 125.998 - 118 E HN 8.810 - 118 E HA 4.460 - 118 E C 174.300 - 118 E CA 54.700 - 118 E CB 30.100 - 118 E CG 35.600 - 118 E N 122.398 - 119 I HN 8.360 - 119 I HA 4.740 - 119 I C 179.500 - 119 I CA 59.800 - 119 I CB 35.400 - 119 I N 126.798 - 120 V HN 8.830 - 120 V HA 4.110 - 120 V C 175.400 - 120 V CA 63.700 - 120 V CB 32.200 - 120 V N 123.798 - 121 Q HN 7.250 - 121 Q HA 4.460 - 121 Q C 173.100 - 121 Q CA 54.300 - 121 Q CB 32.500 - 121 Q CG 32.900 - 121 Q N 116.598 - 122 D HN 8.550 - 122 D HA 4.550 - 122 D C 177.100 - 122 D CA 55.800 - 122 D CB 41.100 - 122 D CG 179.800 - 122 D N 123.198 - 123 G HN 8.840 - 123 G HA2 4.820 - 123 G HA3 3.330 - 123 G C 173.700 - 123 G CA 47.000 - 123 G N 112.298 - 124 L HN 7.770 - 124 L HA 4.000 - 124 L C 174.200 - 124 L CA 54.200 - 124 L CB 39.400 - 124 L CG 26.400 - 124 L N 127.198 - 125 R HN 8.390 - 125 R HA 4.590 - 125 R C 174.800 - 125 R CA 54.700 - 125 R CB 31.400 - 125 R CG 28.600 - 125 R N 128.498 - 126 I HN 8.110 - 126 I HA 4.210 - 126 I C 173.800 - 126 I CA 59.400 - 126 I CB 38.700 - 126 I N 124.898 - 127 D HN 8.970 - 127 D HA 5.110 - 127 D C 176.600 - 127 D CA 51.800 - 127 D CB 41.900 - 127 D CG 180.500 - 127 D N 128.298 - 128 G HN 8.210 - 128 G HA2 4.110 - 128 G HA3 3.930 - 128 G C 174.000 - 128 G CA 45.200 - 128 G N 113.298 - 129 D HN 8.550 - 129 D HA 4.970 - 129 D C 177.200 - 129 D CA 51.800 - 129 D CB 41.500 - 129 D CG 179.900 - 129 D N 123.098 - 130 P HA 4.210 - 130 P C 177.600 - 130 P CA 64.500 - 130 P CB 32.600 - 130 P CG 27.400 - 130 P N 142.998 - 131 R HN 8.080 - 131 R HA 3.900 - 131 R C 179.400 - 131 R CA 58.600 - 131 R CB 28.400 - 131 R CG 27.400 - 131 R N 119.298 - 132 A HN 7.220 - 132 A HA 4.400 - 132 A C 176.900 - 132 A CA 52.500 - 132 A CB 18.300 - 132 A N 120.398 - 133 A HN 7.480 - 133 A HA 4.950 - 133 A C 177.500 - 133 A CA 50.600 - 133 A CB 19.500 - 133 A N 122.698 - 134 R HN 7.230 - 134 R HA 3.870 - 134 R C 177.800 - 134 R CA 61.200 - 134 R CB 30.100 - 134 R CG 27.900 - 134 R N 121.098 - 135 D HN 8.770 - 135 D HA 4.360 - 135 D C 179.400 - 135 D CA 57.800 - 135 D CB 39.600 - 135 D CG 179.500 - 135 D N 116.398 - 136 D HN 7.710 - 136 D HA 4.500 - 136 D C 179.000 - 136 D CA 56.900 - 136 D CB 39.900 - 136 D CG 178.800 - 136 D N 121.498 - 137 I HN 7.940 - 137 I HA 3.600 - 137 I C 177.500 - 137 I CA 65.500 - 137 I CB 38.600 - 137 I N 121.598 - 138 V HN 8.440 - 138 V HA 3.330 - 138 V C 178.500 - 138 V CA 67.000 - 138 V CB 31.700 - 138 V N 118.398 - 139 G HN 8.130 - 139 G HA2 3.940 - 139 G HA3 3.780 - 139 G C 175.700 - 139 G CA 47.200 - 139 G N 106.998 - 140 W HN 7.980 - 140 W HA 4.330 - 140 W C 178.300 - 140 W CA 62.100 - 140 W CB 29.600 - 140 W CG 112.300 - 140 W N 124.098 - 141 A HN 8.560 - 141 A HA 3.640 - 141 A C 178.800 - 141 A CA 54.700 - 141 A CB 18.300 - 141 A N 120.198 - 142 H HN 8.180 - 142 H HA 4.060 - 142 H C 177.700 - 142 H CA 59.300 - 142 H CB 28.800 - 142 H CG 131.800 - 142 H N 116.398 - 143 D HN 8.050 - 143 D HA 4.330 - 143 D C 179.100 - 143 D CA 57.100 - 143 D CB 39.200 - 143 D CG 179.000 - 143 D N 122.698 - 144 V HN 8.080 - 144 V HA 3.210 - 144 V C 176.800 - 144 V CA 65.800 - 144 V CB 30.900 - 144 V N 121.498 - 145 R HN 7.320 - 145 R HA 3.880 - 145 R C 178.300 - 145 R CA 58.100 - 145 R CB 29.700 - 145 R CG 27.100 - 145 R N 115.798 - 146 G HN 7.570 - 146 G HA2 4.140 - 146 G HA3 3.800 - 146 G C 174.000 - 146 G CA 45.500 - 146 G N 106.098 - 147 A HN 7.570 - 147 A HA 4.380 - 147 A C 176.700 - 147 A CA 52.400 - 147 A CB 19.600 - 147 A N 122.798 - -S2 -2 0.920227718111 P -3 0.924876389798 K -4 0.935307338343 A -5 0.932924222727 L -6 0.936787491122 I -7 0.933744507612 V -8 0.932213010328 Y -9 0.915993223678 G -10 0.903516269891 S -11 0.888752963251 T -12 0.883024989704 T -13 0.895232515677 G -14 0.917365998132 N -15 0.937905978529 T -16 0.936953732958 E -17 0.927295375255 Y -18 0.919249902511 T -19 0.91364554614 A -20 0.915740273844 E -21 0.919245813682 T -22 0.918294978192 I -23 0.912732400516 A -24 0.904773735538 R -25 0.905740063931 E -26 0.904966035303 L -27 0.898252451493 A -28 0.869730808761 D -29 0.798436308846 A -30 0.679265037149 G -31 0.662728883988 Y -32 0.692455222754 E -33 0.817242788833 V -34 0.860147156255 D -35 0.890958187189 S -36 0.89384760047 R -37 0.884987917994 D -38 0.844510424891 A -39 0.821628678879 A -40 0.805997036231 S -41 0.830869001421 V -42 0.835982487981 E -43 0.852800016168 A -44 0.846217956822 G -45 0.854427230515 G -46 0.85493384676 L -47 0.850098150981 F -48 0.813891253382 E -49 0.772463451659 G -50 0.777652555253 F -51 0.820601245121 D -52 0.890170393928 L -53 0.920903087921 V -54 0.936178030276 L -55 0.931974051657 L -56 0.917906428342 G -57 0.889520843011 C -58 0.886523560394 S -59 0.885118630231 T -60 0.896652049629 W -61 0.871480559496 G -62 0.851427541988 D -65 0.744587288211 I -66 0.787203312503 E -67 0.841140367656 L -68 0.904919274736 Q -69 0.91734074526 D -70 0.914559355377 D -71 0.905993011312 F -72 0.906403397898 I -73 0.901997730603 P -74 0.901382545714 L -75 0.897247219482 F -76 0.888879645611 D -77 0.878242846694 S -78 0.861308016937 L -79 0.842380990442 E -80 0.799716133607 E -81 0.76844901614 T -82 0.765219666488 G -83 0.783809682875 A -84 0.807355348536 Q -85 0.799037708051 G -86 0.82935686043 R -87 0.858535909897 K -88 0.913941611215 V -89 0.922812307222 A -90 0.927622848795 C -91 0.916328583479 F -92 0.893990114429 G -93 0.876637818838 C -94 0.870013036039 G -95 0.8720096354 D -96 0.851699011236 S -97 0.827685644414 S -98 0.82495258672 Y -99 0.842872164019 E -100 0.871533384525 Y -101 0.877176022828 F -102 0.88653615016 C -103 0.88789374066 G -104 0.904658683103 A -105 0.91472409498 V -106 0.920869102402 D -107 0.913650539675 A -108 0.908589344375 I -109 0.907920780132 E -110 0.905482400833 E -111 0.903202002698 K -112 0.895853674092 L -113 0.879611655884 K -114 0.845088932559 N -115 0.811853800693 L -116 0.797073946647 G -117 0.812632816955 A -118 0.82566719206 E -119 0.846418657251 I -120 0.841681254927 V -121 0.861580325272 Q -122 0.86573738946 D -123 0.879779047989 G -124 0.870693018957 L -125 0.856042639211 R -126 0.823007718399 I -127 0.805805102435 D -128 0.781650479903 G -129 0.801816969788 D -130 0.800618062087 P -131 0.829843452892 R -132 0.833807142172 A -133 0.870322706646 A -134 0.895992443309 R -135 0.91765724659 D -136 0.918792459558 D -137 0.905235913954 I -138 0.896100593833 V -139 0.880588665 G -140 0.886242313454 W -141 0.893522650642 A -142 0.910458859023 H -143 0.913416636707 D -144 0.888398252726 V -145 0.84255955928 R -146 0.752643350308 G -147 0.714236167311 A - -pH -7.00 diff --git a/train_model/shifts/5579.tab b/train_model/shifts/5579.tab deleted file mode 100644 index 9103808..0000000 --- a/train_model/shifts/5579.tab +++ /dev/null @@ -1,973 +0,0 @@ -REMARK 1 P C 171.100 21.570 7.193 -REMARK 1 P CA 62.600 21.570 7.193 -REMARK 1 P CB 31.700 21.570 7.193 -REMARK 1 P CG 25.600 21.570 7.193 -REMARK 1 P HA 3.148 21.570 7.193 -REMARK 2 V C 173.200 14.367 7.193 -REMARK 2 V CA 61.000 14.367 7.193 -REMARK 2 V CB 34.400 14.367 7.193 -REMARK 2 V HA 4.278 14.367 7.193 -REMARK 2 V HN 7.000 14.367 7.193 -REMARK 2 V N 118.528 14.367 7.193 -REMARK 56 T C 175.100 12.263 7.193 -REMARK 56 T CA 63.900 12.263 7.193 -REMARK 56 T CB 68.800 12.263 7.193 -REMARK 56 T HA 4.128 12.263 7.193 -REMARK 56 T HN 8.410 12.263 7.193 -REMARK 56 T N 112.228 12.263 7.193 -REMARK 65 Q C 177.600 12.093 7.193 -REMARK 65 Q CA 52.900 12.093 7.193 -REMARK 65 Q CB 30.300 12.093 7.193 -REMARK 65 Q CG 33.000 12.093 7.193 -REMARK 65 Q HA 5.378 12.093 7.193 -REMARK 65 Q HN 9.030 12.093 7.193 -REMARK 65 Q N 118.628 12.093 7.193 -REMARK 66 V C 177.400 11.950 7.193 -REMARK 66 V CA 65.600 11.950 7.193 -REMARK 66 V CB 32.000 11.950 7.193 -REMARK 66 V HA 3.788 11.950 7.193 -REMARK 66 V HN 9.680 11.950 7.193 -REMARK 66 V N 128.228 11.950 7.193 -REMARK 67 G HA2 4.410 13.573 7.193 -REMARK 67 G HA3 3.680 13.573 7.193 -REMARK 67 G C 173.400 13.573 7.193 -REMARK 67 G CA 45.100 13.573 7.193 -REMARK 67 G HN 9.690 13.573 7.193 -REMARK 67 G N 115.028 13.573 7.193 -REMARK 68 K C 175.800 15.423 7.193 -REMARK 68 K CA 54.300 15.423 7.193 -REMARK 68 K CB 33.600 15.423 7.193 -REMARK 68 K CG 24.500 15.423 7.193 -REMARK 68 K HA 4.888 15.423 7.193 -REMARK 68 K HN 7.830 15.423 7.193 -REMARK 68 K N 121.028 15.423 7.193 -REMARK 69 E C 175.600 13.943 7.193 -REMARK 69 E CA 56.600 13.943 7.193 -REMARK 69 E CB 30.700 13.943 7.193 -REMARK 69 E CG 37.400 13.943 7.193 -REMARK 69 E HA 4.988 13.943 7.193 -REMARK 69 E HN 8.940 13.943 7.193 -REMARK 69 E N 132.228 13.943 7.193 -REMARK 71 E C 174.600 13.993 7.193 -REMARK 71 E CA 55.600 13.993 7.193 -REMARK 71 E CB 30.600 13.993 7.193 -REMARK 71 E CG 37.500 13.993 7.193 -REMARK 71 E HA 4.978 13.993 7.193 -REMARK 71 E HN 8.720 13.993 7.193 -REMARK 71 E N 121.328 13.993 7.193 -REMARK 73 D C 176.400 13.240 7.193 -REMARK 73 D CA 53.200 13.240 7.193 -REMARK 73 D CB 41.200 13.240 7.193 -REMARK 73 D HA 4.938 13.240 7.193 -REMARK 74 L C 178.200 12.923 7.193 -REMARK 74 L CA 56.500 12.923 7.193 -REMARK 74 L CB 39.400 12.923 7.193 -REMARK 74 L CG 28.100 12.923 7.193 -REMARK 74 L HA 4.668 12.923 7.193 -REMARK 75 T C 175.800 13.523 7.193 -REMARK 75 T CA 66.000 13.523 7.193 -REMARK 75 T CB 68.400 13.523 7.193 -REMARK 75 T HA 4.458 13.523 7.193 -REMARK 79 D C 174.300 11.910 7.193 -REMARK 79 D CA 55.900 11.910 7.193 -REMARK 79 D CB 38.700 11.910 7.193 -REMARK 79 D HA 4.108 11.910 7.193 -REMARK 79 D HN 8.060 11.910 7.193 -REMARK 79 D N 115.028 11.910 7.193 -REMARK 80 R C 174.400 12.543 7.193 -REMARK 80 R CA 56.100 12.543 7.193 -REMARK 80 R CB 33.000 12.543 7.193 -REMARK 80 R CG 30.800 12.543 7.193 -REMARK 80 R HA 4.638 12.543 7.193 -REMARK 80 R HN 6.540 12.543 7.193 -REMARK 80 R N 115.728 12.543 7.193 -REMARK 88 W C 177.300 13.063 7.193 -REMARK 88 W CA 57.500 13.063 7.193 -REMARK 88 W CB 30.600 13.063 7.193 -REMARK 88 W HA 5.198 13.063 7.193 -REMARK 88 W HN 8.680 13.063 7.193 -REMARK 88 W N 120.928 13.063 7.193 -REMARK 89 D C 176.200 13.137 7.193 -REMARK 89 D CA 52.800 13.137 7.193 -REMARK 89 D CB 41.700 13.137 7.193 -REMARK 89 D HA 4.998 13.137 7.193 -REMARK 89 D HN 9.490 13.137 7.193 -REMARK 89 D N 125.228 13.137 7.193 -REMARK 133 V C 175.700 13.580 7.193 -REMARK 133 V CA 62.700 13.580 7.193 -REMARK 133 V CB 32.700 13.580 7.193 -REMARK 133 V HA 4.188 13.580 7.193 -REMARK 133 V HN 8.890 13.580 7.193 -REMARK 133 V N 126.528 13.580 7.193 -REMARK 134 H C 178.900 14.017 7.193 -REMARK 134 H CA 57.200 14.017 7.193 -REMARK 134 H CB 30.900 14.017 7.193 -REMARK 134 H HA 4.408 14.017 7.193 -REMARK 134 H HN 7.890 14.017 7.193 -REMARK 134 H N 126.528 14.017 7.193 - -DATA SEQUENCE PVDFNGYWKM LSNENFEEYL RALDVNVALR KIANLLKPDK EIVQDGDHMI -DATA SEQUENCE IRTLSTFRNY IMDFQVGKEF EEDLTGIDDR KCMTTVSWDG DKLQCVQKGE -DATA SEQUENCE KEGRGWTQWI EGDELHLEMR AEGVTCKQVF KKVH - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 D C 176.700 - 3 D CA 53.000 - 3 D CB 41.800 - 3 D HA 5.008 - 3 D HN 8.090 - 3 D N 123.828 - 4 F C 175.100 - 4 F CA 58.700 - 4 F CB 40.500 - 4 F HA 4.738 - 4 F HN 9.840 - 4 F N 123.728 - 5 N C 176.900 - 5 N CA 55.900 - 5 N CB 39.900 - 5 N HA 4.458 - 5 N HN 8.510 - 5 N N 116.428 - 6 G HA2 4.190 - 6 G HA3 3.830 - 6 G C 169.800 - 6 G CA 44.500 - 6 G HN 8.640 - 6 G N 107.528 - 7 Y C 173.900 - 7 Y CA 57.200 - 7 Y CB 40.600 - 7 Y HA 5.048 - 7 Y HN 8.420 - 7 Y N 122.928 - 8 W C 175.000 - 8 W CA 54.900 - 8 W CB 30.400 - 8 W HA 5.188 - 8 W HN 9.160 - 8 W N 128.728 - 9 K C 177.500 - 9 K CA 54.200 - 9 K CB 35.100 - 9 K CG 24.500 - 9 K HA 5.358 - 9 K HN 9.260 - 9 K N 124.228 - 10 M C 175.400 - 10 M CA 59.300 - 10 M CG 32.800 - 10 M CB 32.400 - 10 M HA 3.558 - 10 M HN 8.650 - 10 M N 126.028 - 11 L C 176.700 - 11 L CA 55.200 - 11 L CB 44.700 - 11 L CG 26.800 - 11 L HA 4.568 - 11 L HN 9.640 - 11 L N 127.628 - 12 S C 172.000 - 12 S CA 57.300 - 12 S CB 65.100 - 12 S HA 4.608 - 12 S HN 7.710 - 12 S N 111.828 - 13 N C 174.200 - 13 N CA 52.500 - 13 N CB 39.900 - 13 N HA 5.058 - 13 N HN 8.410 - 13 N N 119.728 - 14 E C 176.000 - 14 E CA 55.500 - 14 E CB 32.700 - 14 E CG 36.100 - 14 E HA 4.818 - 14 E HN 9.050 - 14 E N 126.328 - 15 N C 175.900 - 15 N CA 54.300 - 15 N CB 39.000 - 15 N HA 4.868 - 15 N HN 9.520 - 15 N N 122.928 - 16 F C 177.900 - 16 F CA 60.300 - 16 F CB 39.000 - 16 F HA 4.808 - 16 F HN 8.410 - 16 F N 120.028 - 17 E C 178.600 - 17 E CA 60.600 - 17 E CB 28.900 - 17 E CG 36.700 - 17 E HA 3.668 - 17 E HN 8.730 - 17 E N 117.528 - 18 E C 179.100 - 18 E CA 59.000 - 18 E CB 28.700 - 18 E CG 37.100 - 18 E HA 3.998 - 18 E HN 8.140 - 18 E N 118.228 - 19 Y C 175.200 - 19 Y CA 61.400 - 19 Y CB 38.900 - 19 Y HA 4.018 - 19 Y HN 7.570 - 19 Y N 123.128 - 20 L C 180.200 - 20 L CA 57.100 - 20 L CB 40.800 - 20 L CG 27.000 - 20 L HA 3.538 - 20 L HN 8.030 - 20 L N 116.528 - 21 R C 180.300 - 21 R CA 59.700 - 21 R CB 29.900 - 21 R CG 27.200 - 21 R HA 3.878 - 21 R HN 8.440 - 21 R N 121.028 - 22 A C 177.800 - 22 A CA 54.500 - 22 A CB 17.700 - 22 A HA 4.128 - 22 A HN 7.900 - 22 A N 125.028 - 23 L C 176.600 - 23 L CA 53.800 - 23 L CB 42.200 - 23 L CG 25.000 - 23 L HA 4.008 - 23 L HN 6.810 - 23 L N 113.828 - 24 D C 175.300 - 24 D CA 54.800 - 24 D CB 40.100 - 24 D HA 4.258 - 24 D HN 8.070 - 24 D N 115.128 - 25 V C 176.000 - 25 V CA 63.000 - 25 V CB 31.900 - 25 V HA 3.838 - 25 V HN 7.500 - 25 V N 119.428 - 26 N C 176.000 - 26 N CA 54.300 - 26 N CB 39.500 - 26 N HA 4.488 - 26 N HN 8.660 - 26 N N 125.828 - 27 V C 175.800 - 27 V CA 65.800 - 27 V CB 32.000 - 27 V HA 3.628 - 27 V HN 8.520 - 27 V N 122.928 - 28 A C 180.400 - 28 A CA 54.900 - 28 A CB 18.000 - 28 A HA 4.138 - 28 A HN 8.130 - 28 A N 122.828 - 29 L C 179.100 - 29 L CA 56.500 - 29 L CB 41.500 - 29 L CG 27.500 - 29 L HA 4.208 - 29 L HN 7.530 - 29 L N 117.428 - 30 R C 178.200 - 30 R CA 60.100 - 30 R CB 30.300 - 30 R CG 28.100 - 30 R HA 3.808 - 30 R HN 8.140 - 30 R N 118.228 - 31 K C 179.100 - 31 K CA 58.800 - 31 K CB 32.200 - 31 K CG 25.200 - 31 K HA 4.088 - 31 K HN 7.840 - 31 K N 116.728 - 32 I C 175.700 - 32 I CA 62.700 - 32 I CB 38.700 - 32 I HA 4.008 - 32 I HN 7.040 - 32 I N 115.928 - 33 A C 179.700 - 33 A CA 54.900 - 33 A CB 18.700 - 33 A HA 4.008 - 34 N C 176.000 - 34 N CA 55.200 - 34 N CB 39.000 - 34 N HA 4.808 - 34 N HN 8.220 - 34 N N 113.428 - 35 L C 177.800 - 35 L CA 54.800 - 35 L CB 42.600 - 35 L CG 26.700 - 35 L HA 4.448 - 35 L HN 7.560 - 35 L N 117.528 - 36 L C 176.900 - 36 L CA 55.000 - 36 L CB 43.000 - 36 L CG 25.900 - 36 L HA 4.328 - 36 L HN 7.260 - 36 L N 119.028 - 37 K C 173.700 - 37 K CA 54.300 - 37 K CB 32.600 - 37 K CG 24.400 - 37 K HA 4.988 - 37 K HN 8.560 - 37 K N 121.828 - 38 P C 174.800 - 38 P CA 63.000 - 38 P CB 31.800 - 38 P CG 27.000 - 38 P HA 4.858 - 39 D C 176.400 - 39 D CA 52.500 - 39 D CB 43.800 - 39 D HA 5.548 - 39 D HN 8.230 - 39 D N 116.128 - 40 K C 174.200 - 40 K CA 52.800 - 40 K CB 35.200 - 40 K CG 23.600 - 40 K HA 5.338 - 40 K HN 8.780 - 40 K N 117.228 - 41 E C 175.000 - 41 E CA 54.800 - 41 E CB 31.500 - 41 E CG 37.300 - 41 E HA 5.238 - 41 E HN 9.050 - 41 E N 124.728 - 42 I C 175.300 - 42 I CA 59.700 - 42 I CB 39.700 - 42 I HA 5.288 - 42 I HN 9.360 - 42 I N 127.128 - 43 V C 174.300 - 43 V CA 61.200 - 43 V CB 33.700 - 43 V HA 4.608 - 43 V HN 8.960 - 43 V N 129.128 - 44 Q C 174.100 - 44 Q CA 54.200 - 44 Q CB 31.400 - 44 Q CG 31.900 - 44 Q HA 5.008 - 44 Q HN 9.350 - 44 Q N 132.028 - 45 D C 176.700 - 45 D CA 52.500 - 45 D CB 41.600 - 45 D HA 5.028 - 45 D HN 8.850 - 45 D N 128.428 - 46 G HA2 4.090 - 46 G HA3 3.730 - 46 G C 174.800 - 46 G CA 47.500 - 46 G HN 9.040 - 46 G N 116.328 - 47 D C 175.100 - 47 D CA 54.300 - 47 D CB 41.200 - 47 D HA 5.038 - 47 D HN 8.940 - 47 D N 126.128 - 48 H C 173.400 - 48 H CA 53.800 - 48 H CB 29.900 - 48 H HA 5.188 - 48 H HN 8.290 - 48 H N 119.828 - 49 M C 171.700 - 49 M CA 54.000 - 49 M CB 35.700 - 49 M CG 32.700 - 49 M HA 4.868 - 49 M HN 8.590 - 49 M N 128.928 - 50 I C 176.300 - 50 I CA 59.700 - 50 I CB 41.100 - 50 I HA 4.828 - 50 I HN 8.420 - 50 I N 121.128 - 51 I C 176.200 - 51 I CA 60.700 - 51 I CB 40.500 - 51 I HA 4.548 - 51 I HN 8.940 - 51 I N 123.528 - 52 R C 174.600 - 52 R CA 56.000 - 52 R CB 30.500 - 52 R CG 29.600 - 52 R HA 4.998 - 52 R HN 9.770 - 52 R N 130.828 - 53 T C 174.100 - 53 T CA 63.100 - 53 T CB 68.800 - 53 T HA 4.978 - 53 T HN 9.040 - 53 T N 123.228 - 54 L C 176.200 - 54 L CA 53.700 - 54 L CB 44.000 - 54 L CG 26.600 - 54 L HA 5.178 - 54 L HN 8.910 - 54 L N 129.128 - 55 S C 173.800 - 55 S CA 57.600 - 55 S CB 67.300 - 55 S HA 5.048 - 55 S HN 8.460 - 55 S N 115.828 - 57 F C 175.100 - 57 F CA 58.700 - 57 F CB 40.800 - 57 F HA 4.688 - 57 F HN 7.840 - 57 F N 119.728 - 58 R C 174.000 - 58 R CA 55.900 - 58 R CB 32.700 - 58 R CG 26.500 - 58 R HA 4.358 - 58 R HN 7.050 - 58 R N 116.028 - 59 N C 174.900 - 59 N CA 51.800 - 59 N CB 40.100 - 59 N HA 5.638 - 60 Y C 174.800 - 60 Y CA 57.900 - 60 Y CB 38.800 - 60 Y HA 5.078 - 60 Y HN 8.970 - 60 Y N 120.728 - 61 I C 174.300 - 61 I CA 60.700 - 61 I CB 39.900 - 61 I HA 4.648 - 61 I HN 9.030 - 61 I N 129.028 - 62 M C 173.400 - 62 M CA 54.900 - 62 M CB 37.100 - 62 M CG 32.600 - 62 M HA 4.828 - 62 M HN 8.360 - 62 M N 125.528 - 63 D C 174.500 - 63 D CA 53.500 - 63 D CB 42.500 - 63 D HA 5.228 - 63 D HN 8.640 - 63 D N 125.428 - 64 F C 172.500 - 64 F CA 55.900 - 64 F CB 41.900 - 64 F HA 4.818 - 64 F HN 8.590 - 64 F N 120.828 - 70 F C 172.100 - 70 F CA 54.900 - 70 F CB 42.200 - 70 F HA 5.168 - 70 F HN 9.360 - 70 F N 124.928 - 72 E C 174.300 - 72 E CA 55.600 - 72 E CB 31.400 - 72 E CG 36.000 - 72 E HA 4.678 - 72 E HN 9.530 - 72 E N 134.028 - 76 G HA2 3.940 - 76 G HA3 3.940 - 76 G C 174.000 - 76 G CA 45.400 - 77 I C 173.600 - 77 I CA 61.900 - 77 I CB 34.400 - 77 I HA 4.268 - 77 I HN 8.060 - 77 I N 122.228 - 78 D C 175.300 - 78 D CA 52.300 - 78 D CB 40.500 - 78 D HA 4.678 - 78 D HN 9.020 - 78 D N 114.428 - 81 K C 177.700 - 81 K CA 54.800 - 81 K CB 34.700 - 81 K CG 25.300 - 81 K HA 5.508 - 81 K HN 8.120 - 81 K N 117.528 - 82 C C 172.500 - 82 C CA 57.900 - 82 C CB 32.700 - 82 C HA 5.088 - 82 C HN 8.790 - 82 C N 120.728 - 83 M C 176.100 - 83 M CA 53.400 - 83 M CB 30.200 - 83 M CG 31.500 - 83 M HA 5.228 - 83 M HN 8.720 - 83 M N 119.828 - 84 T C 172.300 - 84 T CA 61.900 - 84 T CB 70.500 - 84 T HA 5.258 - 84 T HN 9.250 - 84 T N 130.628 - 85 T C 173.100 - 85 T CA 62.400 - 85 T CB 71.200 - 85 T HA 4.318 - 85 T HN 8.180 - 85 T N 118.328 - 86 V C 174.300 - 86 V CA 60.300 - 86 V CB 32.500 - 86 V HA 4.678 - 86 V HN 9.450 - 86 V N 132.528 - 87 S C 172.700 - 87 S CA 56.900 - 87 S CB 66.100 - 87 S HA 4.858 - 87 S HN 9.290 - 87 S N 120.828 - 90 G HA2 4.080 - 90 G HA3 3.630 - 90 G C 174.400 - 90 G CA 47.600 - 90 G HN 8.930 - 90 G N 114.228 - 91 D C 174.500 - 91 D CA 54.200 - 91 D CB 40.500 - 91 D HA 4.768 - 91 D HN 8.900 - 91 D N 128.228 - 92 K C 174.800 - 92 K CA 54.800 - 92 K CB 35.000 - 92 K CG 25.300 - 92 K HA 5.328 - 92 K HN 8.090 - 92 K N 117.328 - 93 L C 175.600 - 93 L CA 53.500 - 93 L CB 45.000 - 93 L CG 26.300 - 93 L HA 4.818 - 93 L HN 9.400 - 93 L N 122.628 - 94 Q C 174.100 - 94 Q CA 53.800 - 94 Q CB 30.600 - 94 Q CG 32.000 - 94 Q HA 5.168 - 94 Q HN 9.160 - 94 Q N 123.228 - 95 C C 174.600 - 95 C CA 55.600 - 95 C CB 26.500 - 95 C HA 4.728 - 95 C HN 8.950 - 95 C N 123.528 - 96 V C 173.600 - 96 V CA 61.500 - 96 V CB 34.100 - 96 V HA 4.318 - 96 V HN 8.320 - 96 V N 130.528 - 97 Q C 175.600 - 97 Q CA 53.500 - 97 Q CB 29.800 - 97 Q CG 34.300 - 97 Q HA 4.658 - 97 Q HN 8.120 - 97 Q N 126.828 - 98 K C 176.800 - 98 K CA 56.700 - 98 K CB 32.300 - 98 K CG 25.400 - 98 K HA 4.498 - 98 K HN 8.620 - 98 K N 126.228 - 99 G HA2 4.220 - 99 G HA3 3.980 - 99 G C 172.800 - 99 G CA 46.500 - 99 G HN 8.460 - 99 G N 114.428 - 100 E C 177.500 - 100 E CA 58.700 - 100 E CB 31.300 - 100 E CG 36.100 - 100 E HA 4.068 - 100 E HN 8.300 - 100 E N 121.328 - 101 K C 176.600 - 101 K CA 53.200 - 101 K CB 31.700 - 101 K CG 23.700 - 101 K HA 4.668 - 101 K HN 7.470 - 101 K N 114.328 - 102 E C 177.500 - 102 E CA 55.800 - 102 E CB 30.800 - 102 E CG 36.100 - 102 E HA 4.318 - 102 E HN 9.580 - 102 E N 127.028 - 103 G HA2 3.720 - 103 G HA3 3.720 - 103 G C 174.700 - 103 G CA 47.100 - 103 G HN 8.910 - 103 G N 110.328 - 104 R C 176.000 - 104 R CA 54.600 - 104 R CB 31.900 - 104 R CG 27.400 - 104 R HA 5.488 - 104 R HN 8.230 - 104 R N 122.428 - 105 G HA2 4.700 - 105 G HA3 3.970 - 105 G C 171.900 - 105 G CA 45.700 - 105 G HN 8.830 - 105 G N 116.228 - 106 W C 175.000 - 106 W CA 55.700 - 106 W CB 32.700 - 106 W HA 5.698 - 106 W HN 8.620 - 106 W N 116.928 - 107 T C 172.900 - 107 T CA 62.300 - 107 T CB 72.900 - 107 T HA 5.728 - 107 T HN 9.690 - 107 T N 117.228 - 108 Q C 174.100 - 108 Q CA 54.200 - 108 Q CB 35.800 - 108 Q CG 36.100 - 108 Q HA 6.198 - 108 Q HN 9.980 - 108 Q N 127.828 - 109 W C 171.900 - 109 W CA 57.700 - 109 W CB 31.900 - 109 W HA 5.538 - 109 W HN 9.560 - 109 W N 126.028 - 110 I C 176.700 - 110 I CA 59.500 - 110 I CB 41.100 - 110 I HA 5.298 - 110 I HN 9.310 - 110 I N 120.628 - 111 E C 176.900 - 111 E CA 55.200 - 111 E CB 31.300 - 111 E CG 35.400 - 111 E HA 4.758 - 111 E HN 9.050 - 111 E N 126.528 - 112 G HA2 4.090 - 112 G HA3 3.730 - 112 G C 173.700 - 112 G CA 47.600 - 112 G HN 9.200 - 112 G N 116.528 - 113 D C 174.500 - 113 D CA 53.500 - 113 D CB 40.400 - 113 D HA 4.928 - 113 D HN 8.590 - 113 D N 127.228 - 114 E C 174.800 - 114 E CA 54.200 - 114 E CB 32.300 - 114 E CG 35.800 - 114 E HA 5.628 - 114 E HN 8.410 - 114 E N 117.628 - 115 L C 174.600 - 115 L CA 53.800 - 115 L CB 43.900 - 115 L CG 26.500 - 115 L HA 4.528 - 115 L HN 8.890 - 115 L N 125.928 - 116 H C 172.800 - 116 H CA 55.900 - 116 H CB 32.300 - 116 H HA 4.278 - 116 H HN 9.220 - 116 H N 128.628 - 117 L C 174.000 - 117 L CA 53.200 - 117 L CB 46.100 - 117 L CG 26.600 - 117 L HA 5.278 - 117 L HN 8.530 - 117 L N 123.128 - 118 E C 175.500 - 118 E CA 54.200 - 118 E CB 33.600 - 118 E CG 38.800 - 118 E HA 5.518 - 118 E HN 9.470 - 118 E N 128.128 - 119 M C 173.800 - 119 M CA 54.600 - 119 M CB 35.600 - 119 M CG 33.600 - 119 M HA 5.248 - 119 M HN 9.370 - 119 M N 123.428 - 120 R C 176.400 - 120 R CA 53.900 - 120 R CB 35.100 - 120 R CG 26.900 - 120 R HA 6.088 - 120 R HN 8.970 - 120 R N 119.528 - 121 A C 175.500 - 121 A CA 53.800 - 121 A CB 21.400 - 121 A HA 4.268 - 121 A HN 8.550 - 121 A N 119.328 - 122 E C 176.000 - 122 E CA 56.900 - 122 E CB 27.200 - 122 E CG 36.100 - 122 E HA 3.818 - 122 E HN 8.960 - 122 E N 118.028 - 123 G HA2 4.170 - 123 G HA3 3.570 - 123 G C 174.400 - 123 G CA 45.500 - 123 G HN 8.940 - 123 G N 104.728 - 124 V C 175.400 - 124 V CA 62.300 - 124 V CB 32.700 - 124 V HA 4.268 - 124 V HN 8.430 - 124 V N 124.828 - 125 T C 173.700 - 125 T CA 61.200 - 125 T CB 71.200 - 125 T HA 5.408 - 125 T HN 8.570 - 125 T N 120.928 - 126 C C 172.400 - 126 C CA 55.500 - 126 C CB 29.000 - 126 C HA 5.288 - 126 C HN 9.560 - 126 C N 127.428 - 127 K C 175.200 - 127 K CA 53.200 - 127 K CB 34.900 - 127 K CG 25.200 - 127 K HA 5.598 - 127 K HN 8.340 - 127 K N 127.728 - 128 Q C 173.300 - 128 Q CA 54.000 - 128 Q CB 32.400 - 128 Q CG 33.400 - 128 Q HA 4.998 - 128 Q HN 9.720 - 128 Q N 129.428 - 129 V C 174.600 - 129 V CA 60.400 - 129 V CB 34.100 - 129 V HA 4.788 - 129 V HN 7.530 - 129 V N 119.728 - 130 F C 174.300 - 130 F CA 55.600 - 130 F CB 44.000 - 130 F HA 5.288 - 130 F HN 9.550 - 130 F N 125.728 - 131 K C 176.000 - 131 K CA 54.200 - 131 K CB 36.500 - 131 K CG 24.800 - 131 K HA 5.418 - 131 K HN 9.760 - 131 K N 123.028 - 132 K C 176.600 - 132 K CA 57.900 - 132 K CB 32.700 - 132 K CG 24.800 - 132 K HA 3.698 - 132 K HN 8.930 - 132 K N 129.128 - -S2 -3 0.773394741257 D -4 0.787736168567 F -5 0.81794703441 N -6 0.842535629465 G -7 0.869198841922 Y -8 0.891232637841 W -9 0.901060008488 K -10 0.888338059831 M -11 0.846515533804 L -12 0.821683436263 S -13 0.79795144484 N -14 0.804451576082 E -15 0.822680208707 N -16 0.858896378075 F -17 0.89107378934 E -18 0.898977249813 E -19 0.901209382748 Y -20 0.894513837228 L -21 0.881980665344 R -22 0.854224096617 A -23 0.82653668754 L -24 0.788922601799 D -25 0.765995723056 V -26 0.775854340805 N -27 0.806782899691 V -28 0.846912211401 A -29 0.857772869069 L -30 0.86594457603 R -31 0.861351296339 K -32 0.844984983741 I -33 0.824456036586 A -34 0.769181977789 N -35 0.727111328071 L -36 0.710443182157 L -37 0.75139981088 K -38 0.819750499976 P -39 0.877102158901 D -40 0.909071500012 K -41 0.908598565143 E -42 0.907562140999 I -43 0.893619864365 V -44 0.882177791416 Q -45 0.855300904136 D -46 0.838863309251 G -47 0.841208685221 D -48 0.85696191968 H -49 0.867729974859 M -50 0.854035419916 I -51 0.846730323009 I -52 0.855212127577 R -53 0.868956674129 T -54 0.86481318548 L -55 0.81855881996 S -57 0.782890588144 F -58 0.815181634174 R -59 0.849358031047 N -60 0.858626617522 Y -61 0.860411104434 I -62 0.855231445288 M -63 0.856340251751 D -64 0.861403201944 F -70 0.923183657224 F -72 0.895315123705 E -76 0.671130169511 G -77 0.709914188036 I -78 0.779011627068 D -81 0.88478066952 K -82 0.886801385987 C -83 0.883845234801 M -84 0.886796389422 T -85 0.878146357353 T -86 0.881925952907 V -87 0.868682139197 S -90 0.850387411979 G -91 0.861238920212 D -92 0.883622876124 K -93 0.886272237515 L -94 0.882247230252 Q -95 0.857972299244 C -96 0.827779225558 V -97 0.782407712089 Q -98 0.756609961663 K -99 0.772825062578 G -100 0.808334624096 E -101 0.834088218307 K -102 0.824099215559 E -103 0.823520185636 G -104 0.844449762759 R -105 0.874039043847 G -106 0.908418301702 W -107 0.926866346119 T -108 0.940400218109 Q -109 0.926517661748 W -110 0.898034164336 I -111 0.853171188236 E -112 0.838652405064 G -113 0.842587960429 D -114 0.871259154277 E -115 0.884732357659 L -116 0.898564668256 H -117 0.908311217642 L -118 0.919237572969 E -119 0.916470560633 M -120 0.90408722079 R -121 0.854711379121 A -122 0.80067773152 E -123 0.77261195694 G -124 0.799542128745 V -125 0.857385609984 T -126 0.907226583593 C -127 0.921395042525 K -128 0.917446993614 Q -129 0.909476590042 V -130 0.90303071481 F -131 0.898859997186 K -132 0.896185957677 K - -pH -7.40 diff --git a/train_model/shifts/5594.tab b/train_model/shifts/5594.tab deleted file mode 100644 index 25f1894..0000000 --- a/train_model/shifts/5594.tab +++ /dev/null @@ -1,314 +0,0 @@ - -DATA SEQUENCE MLCAISGKVP RRPVLSPKSR TIFEKSLLEQ YVKDTGNDPI TNEPLSIEEI -DATA SEQUENCE VE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 L HN 7.410 - 2 L HA 4.260 - 2 L CA 53.128 - 2 L CB 43.961 - 2 L N 118.960 - 3 C HN 8.310 - 3 C HA 3.960 - 3 C CA 59.678 - 3 C CB 29.578 - 3 C N 122.370 - 4 A HN 8.130 - 4 A HA 3.980 - 4 A CA 54.428 - 4 A CB 19.438 - 4 A N 132.430 - 5 I HN 10.100 - 5 I HA 4.070 - 5 I CA 64.358 - 5 I CB 40.288 - 5 I N 121.540 - 6 S HN 10.410 - 6 S HA 4.370 - 6 S CA 62.618 - 6 S CB 66.128 - 6 S N 119.900 - 7 G HN 8.570 - 7 G HA2 3.660 - 7 G HA3 3.950 - 7 G CA 46.448 - 7 G N 112.130 - 8 K HN 7.070 - 8 K HA 4.530 - 8 K CA 54.038 - 8 K CB 35.158 - 8 K CG 24.048 - 8 K N 116.190 - 9 V HN 8.500 - 9 V HA 4.160 - 9 V CA 61.058 - 9 V CB 32.128 - 9 V N 123.500 - 10 P HA 4.440 - 10 P CA 61.588 - 10 P CB 32.218 - 11 R HN 11.020 - 11 R HA 4.160 - 11 R CA 58.238 - 11 R CB 30.408 - 11 R CG 27.708 - 11 R N 120.510 - 12 R HN 9.630 - 12 R HA 4.740 - 12 R CA 52.628 - 12 R CB 30.728 - 12 R CG 26.418 - 12 R N 120.840 - 13 P HA 4.570 - 13 P CA 62.748 - 14 V HN 9.140 - 14 V HA 5.080 - 14 V CA 58.418 - 14 V CB 35.288 - 14 V N 114.680 - 15 L HN 9.160 - 15 L HA 5.270 - 15 L CA 52.378 - 15 L CB 46.768 - 15 L CG 26.708 - 15 L N 120.880 - 16 S HN 7.860 - 16 S HA 5.130 - 16 S CA 52.308 - 16 S CB 64.948 - 16 S N 116.330 - 18 K HN 7.460 - 18 K HA 4.360 - 18 K CA 55.928 - 18 K CB 29.908 - 18 K N 115.430 - 19 S HN 6.890 - 19 S HA 4.140 - 19 S CA 58.578 - 19 S CB 63.318 - 19 S N 107.920 - 20 R HN 8.210 - 20 R HA 3.740 - 20 R N 119.170 - 21 T HN 6.810 - 21 T HA 4.190 - 21 T CA 60.378 - 21 T CB 71.158 - 21 T N 110.000 - 22 I HN 7.700 - 22 I HA 4.960 - 22 I CA 59.148 - 22 I CB 38.238 - 22 I N 122.830 - 23 F HN 8.760 - 23 F HA 5.540 - 23 F CA 51.598 - 23 F CB 45.898 - 23 F N 118.310 - 24 E HN 10.490 - 24 E HA 5.980 - 24 E CA 56.788 - 24 E CB 31.258 - 24 E CG 36.158 - 24 E N 121.100 - 25 K HN 8.790 - 25 K HA 3.750 - 25 K CA 62.668 - 25 K CB 32.478 - 25 K N 131.570 - 26 S HN 9.350 - 26 S HA 4.170 - 26 S CA 62.118 - 26 S CB 61.698 - 26 S N 111.170 - 27 L HN 6.890 - 27 L HA 4.260 - 27 L CA 56.938 - 27 L CB 41.428 - 27 L CG 25.638 - 27 L N 119.530 - 28 L HN 8.000 - 28 L HA 3.870 - 28 L CA 57.668 - 28 L CB 40.208 - 28 L CG 26.128 - 28 L N 120.410 - 29 E HN 8.660 - 29 E HA 3.540 - 29 E CA 60.438 - 29 E CB 29.458 - 29 E N 116.120 - 30 Q HN 7.520 - 30 Q HA 3.840 - 30 Q CA 58.548 - 30 Q CB 28.228 - 30 Q N 116.660 - 31 Y HN 7.670 - 31 Y HA 4.080 - 31 Y CA 62.648 - 31 Y CB 38.788 - 31 Y N 119.820 - 32 V HN 8.790 - 32 V HA 3.520 - 32 V CA 66.598 - 32 V CB 31.658 - 32 V N 120.830 - 33 K HN 8.440 - 33 K HA 3.890 - 33 K CA 60.358 - 33 K CB 31.888 - 33 K CG 25.698 - 33 K N 122.660 - 34 D HN 7.860 - 34 D HA 4.420 - 34 D CA 57.128 - 34 D CB 40.778 - 34 D N 116.340 - 35 T HN 8.030 - 35 T HA 4.380 - 35 T CA 62.698 - 35 T CB 72.138 - 35 T N 106.630 - 36 G HN 8.880 - 36 G HA2 3.950 - 36 G HA3 4.000 - 36 G CA 46.108 - 36 G N 111.580 - 37 N HN 8.060 - 37 N HA 5.430 - 37 N CA 51.718 - 37 N CB 42.498 - 37 N N 116.500 - 38 D HN 8.630 - 38 D HA 4.490 - 38 D CA 51.648 - 38 D CB 44.108 - 38 D N 116.750 - 39 P HA 4.010 - 39 P CA 65.148 - 39 P CB 30.758 - 39 P CG 27.988 - 40 I HN 8.990 - 40 I HA 4.110 - 40 I CA 61.418 - 40 I CB 36.388 - 40 I N 119.130 - 41 T HN 8.680 - 41 T HA 4.350 - 41 T CA 61.608 - 41 T CB 68.958 - 41 T N 108.400 - 42 N HN 8.030 - 42 N HA 4.410 - 42 N CA 55.288 - 42 N CB 38.468 - 42 N N 115.250 - 43 E HN 7.210 - 43 E HA 4.510 - 43 E CA 54.148 - 43 E CB 31.448 - 43 E CG 37.048 - 43 E N 117.210 - 44 P HA 4.910 - 44 P CA 63.788 - 44 P CB 32.218 - 44 P CG 28.158 - 45 L HN 8.490 - 45 L HA 4.450 - 45 L CA 54.318 - 45 L CB 46.138 - 45 L CG 24.628 - 45 L N 124.560 - 46 S HN 8.610 - 46 S HA 4.460 - 46 S CA 56.138 - 46 S CB 64.918 - 46 S N 119.170 - 47 I HN 8.840 - 47 I HA 3.770 - 47 I CA 63.848 - 47 I CB 37.338 - 47 I N 123.530 - 48 E HN 8.810 - 48 E HA 4.100 - 48 E CA 58.898 - 48 E CB 27.658 - 48 E CG 30.148 - 48 E N 117.960 - 49 E HN 7.610 - 49 E HA 4.160 - 49 E CA 56.378 - 49 E CB 30.988 - 49 E CG 29.658 - 49 E N 116.309 - 50 I HN 7.090 - 50 I HA 3.660 - 50 I CA 64.118 - 50 I CB 38.078 - 50 I N 118.710 - 51 V HN 8.230 - 51 V HA 4.160 - 51 V CA 61.628 - 51 V CB 33.878 - 51 V N 127.980 - 52 E HN 9.020 - 52 E HA 4.340 - 52 E CA 57.118 - 52 E N 128.590 - -S2 -2 0.830000978667 L -3 0.834746123129 C -4 0.847729037374 A -5 0.85394966787 I -6 0.856789841392 S -7 0.823619909982 G -8 0.801757783191 K -9 0.775008814164 V -10 0.792084307863 P -11 0.802364217762 R -12 0.843859794618 R -13 0.876594149718 P -14 0.919600406576 V -15 0.928539466494 L -16 0.913125842388 S -18 0.848085923776 K -19 0.834106724323 S -20 0.844337073699 R -21 0.876323858474 T -22 0.913198666735 I -23 0.943095012367 F -24 0.946713828668 E -25 0.935939213878 K -26 0.908452613572 S -27 0.893683773428 L -28 0.891596958757 L -29 0.906827156228 E -30 0.912607472453 Q -31 0.914178147537 Y -32 0.912751096965 V -33 0.903642098475 K -34 0.87144585055 D -35 0.819082608921 T -36 0.792447984309 G -37 0.799371644422 N -38 0.801934822547 D -39 0.772098128965 P -40 0.748633197733 I -41 0.748274521279 T -42 0.773314646756 N -43 0.755582390391 E -44 0.759703937601 P -45 0.768441265449 L -46 0.818509735638 S -47 0.840229481398 I -48 0.855939771773 E -49 0.835264325065 E -50 0.82414883012 I -51 0.771533546111 V -52 0.756566355042 E - -pH -7.00 diff --git a/train_model/shifts/5599.tab b/train_model/shifts/5599.tab deleted file mode 100644 index 863f0ab..0000000 --- a/train_model/shifts/5599.tab +++ /dev/null @@ -1,1256 +0,0 @@ -REMARK 111 A HN 8.092 79.937 48.518 -REMARK 111 A N 124.531 79.937 48.518 -REMARK 111 A CA 54.762 79.937 48.518 -REMARK 111 A HA 4.285 79.937 48.518 -REMARK 111 A C 179.729 79.937 48.518 -REMARK 111 A CB 18.745 79.937 48.518 -REMARK 112 I HN 7.201 79.130 48.518 -REMARK 112 I N 114.495 79.130 48.518 -REMARK 112 I CA 64.090 79.130 48.518 -REMARK 112 I HA 3.935 79.130 48.518 -REMARK 112 I C 176.461 79.130 48.518 -REMARK 112 I CB 37.869 79.130 48.518 - -DATA SEQUENCE LPIcPGGAAR cQVTLRDLFD RAVVLSHYIH NLSSEMFSEF DKRYTHGRGF -DATA SEQUENCE ITKAINScHT SSLATPEDKE QAQQMNQKDF LSLIVSILRS WNEPLYHLVT -DATA SEQUENCE EVRGMQEAPE AILSKAVEIE EQTKRLLEGM ELIVSQVHPE TKENEIYPVW -DATA SEQUENCE SGLPSLQMAD EESRLSAYYN LLHcLRRDSH KIDNYLKLLK cRIIHNNNc - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 P CA 62.813 - 2 P HA 4.524 - 2 P C 176.431 - 2 P CB 31.927 - 2 P CG 27.449 - 3 I HN 8.153 - 3 I N 120.664 - 3 I CA 61.621 - 3 I HA 4.130 - 3 I C 176.045 - 3 I CB 38.689 - 4 c HN 8.354 - 4 c N 121.955 - 4 c CA 53.010 - 4 c HA 5.072 - 4 c C 172.856 - 4 c CB 40.831 - 5 P C 175.329 - 6 G HN 8.055 - 6 G N 108.196 - 6 G CA 45.553 - 6 G HA2 4.028 - 6 G C 175.083 - 7 G HN 8.173 - 7 G N 109.011 - 7 G CA 45.322 - 7 G HA2 3.857 - 7 G HA3 4.185 - 7 G C 174.222 - 8 A HN 7.701 - 8 A N 123.078 - 8 A CA 53.130 - 8 A HA 4.267 - 8 A C 177.866 - 8 A CB 19.199 - 9 A HN 8.296 - 9 A N 121.922 - 9 A CA 53.803 - 9 A HA 4.248 - 9 A C 178.503 - 9 A CB 19.003 - 10 R HN 7.867 - 10 R N 116.015 - 10 R CA 55.707 - 10 R HA 4.460 - 10 R C 175.798 - 10 R CB 30.809 - 10 R CG 27.045 - 11 c HN 8.069 - 11 c N 117.874 - 11 c CA 55.887 - 11 c C 174.049 - 11 c CB 40.669 - 12 Q CA 56.392 - 12 Q HA 4.427 - 12 Q C 175.603 - 12 Q CB 29.271 - 12 Q CG 33.730 - 13 V HN 7.942 - 13 V N 121.517 - 13 V CA 62.067 - 13 V HA 4.360 - 13 V C 176.051 - 13 V CB 33.259 - 14 T HN 8.502 - 14 T N 116.713 - 14 T CA 61.610 - 14 T HA 4.571 - 14 T C 175.542 - 14 T CB 71.179 - 15 L HN 8.570 - 15 L N 122.490 - 15 L CA 58.244 - 15 L HA 4.113 - 15 L C 178.876 - 15 L CB 41.695 - 16 R HN 8.315 - 16 R N 118.363 - 16 R CA 60.163 - 16 R HA 3.957 - 16 R C 177.788 - 16 R CB 29.734 - 16 R CG 26.738 - 17 D HN 7.598 - 17 D N 119.338 - 17 D CA 57.618 - 17 D HA 4.492 - 17 D C 179.234 - 17 D CB 40.760 - 18 L HN 8.116 - 18 L N 119.724 - 18 L CA 58.081 - 18 L HA 3.963 - 18 L C 180.331 - 18 L CB 41.821 - 19 F HN 8.534 - 19 F N 119.447 - 19 F CA 63.289 - 19 F HA 4.125 - 19 F C 177.943 - 19 F CB 39.346 - 20 D HN 8.436 - 20 D N 120.199 - 20 D CA 57.782 - 20 D HA 4.540 - 20 D C 179.184 - 20 D CB 40.181 - 21 R HN 7.822 - 21 R N 118.334 - 21 R CA 58.691 - 21 R HA 4.105 - 21 R C 178.627 - 21 R CB 30.301 - 21 R CG 27.374 - 22 A HN 8.036 - 22 A N 122.421 - 22 A CA 55.497 - 22 A HA 4.064 - 22 A C 178.802 - 22 A CB 18.158 - 23 V HN 8.064 - 23 V N 114.732 - 23 V CA 64.600 - 23 V HA 4.507 - 23 V C 179.225 - 23 V CB 31.566 - 24 V HN 7.432 - 24 V N 122.237 - 24 V CA 66.739 - 24 V HA 3.851 - 24 V C 179.398 - 24 V CB 31.718 - 25 L HN 7.819 - 25 L N 120.615 - 25 L CA 58.109 - 25 L HA 4.331 - 25 L C 179.013 - 25 L CB 43.064 - 25 L CG 24.167 - 26 S HN 9.325 - 26 S N 116.399 - 26 S CA 62.640 - 26 S C 178.197 - 27 H HN 8.031 - 27 H N 125.682 - 27 H CA 59.813 - 27 H HA 4.389 - 27 H C 177.279 - 27 H CB 29.742 - 28 Y HN 7.898 - 28 Y N 121.246 - 28 Y CA 60.251 - 28 Y HA 4.462 - 28 Y C 177.955 - 28 Y CB 38.573 - 29 I HN 8.846 - 29 I N 119.160 - 29 I CA 66.203 - 29 I HA 3.366 - 29 I C 178.391 - 29 I CB 38.459 - 30 H HN 8.199 - 30 H N 120.651 - 30 H CA 58.867 - 30 H HA 4.525 - 30 H C 177.830 - 30 H CB 28.512 - 31 N HN 8.123 - 31 N N 121.167 - 31 N CA 56.966 - 31 N HA 4.130 - 31 N C 177.558 - 31 N CB 37.901 - 32 L HN 8.488 - 32 L N 120.661 - 32 L CA 58.118 - 32 L HA 3.961 - 32 L C 179.547 - 32 L CB 43.209 - 32 L CG 26.830 - 33 S HN 8.552 - 33 S N 116.322 - 33 S CA 62.558 - 33 S C 177.657 - 34 S HN 8.058 - 34 S N 121.159 - 34 S CA 62.345 - 34 S C 176.844 - 35 E HN 8.278 - 35 E N 123.334 - 35 E CA 59.341 - 35 E HA 4.176 - 35 E C 179.098 - 35 E CB 29.797 - 35 E CG 36.283 - 36 M HN 8.826 - 36 M N 119.631 - 36 M CA 60.142 - 36 M HA 3.965 - 36 M C 177.317 - 36 M CB 33.573 - 37 F HN 7.955 - 37 F N 117.946 - 37 F CA 62.301 - 37 F HA 4.145 - 37 F C 176.432 - 37 F CB 38.973 - 38 S HN 8.167 - 38 S N 114.365 - 38 S CA 62.116 - 38 S C 177.147 - 38 S CB 62.774 - 39 E HN 8.368 - 39 E N 121.011 - 39 E CA 59.070 - 39 E HA 4.458 - 39 E C 178.789 - 39 E CB 29.498 - 39 E CG 35.930 - 40 F HN 8.349 - 40 F N 121.254 - 40 F CA 62.359 - 40 F HA 4.080 - 40 F C 176.888 - 40 F CB 40.533 - 41 D HN 8.651 - 41 D N 119.864 - 41 D CA 55.963 - 41 D HA 4.984 - 41 D C 178.853 - 41 D CB 42.037 - 42 K HN 8.046 - 42 K N 117.186 - 42 K CA 59.256 - 42 K HA 3.890 - 42 K C 178.106 - 42 K CB 32.414 - 42 K CG 24.907 - 43 R HN 7.285 - 43 R N 116.058 - 43 R CA 57.387 - 43 R HA 4.091 - 43 R C 177.482 - 43 R CB 30.785 - 43 R CG 27.412 - 44 Y HN 8.070 - 44 Y N 114.457 - 44 Y CA 59.871 - 44 Y HA 4.741 - 44 Y C 176.584 - 44 Y CB 40.687 - 45 T HN 7.650 - 45 T N 108.398 - 45 T CA 62.823 - 45 T HA 4.393 - 45 T C 175.731 - 45 T CB 69.344 - 46 H HN 8.575 - 46 H N 124.085 - 46 H CA 58.060 - 46 H HA 4.370 - 46 H C 176.712 - 46 H CB 29.069 - 48 R C 177.527 - 49 G HN 8.067 - 49 G N 113.730 - 49 G CA 46.111 - 49 G HA2 3.818 - 49 G C 174.954 - 50 F HN 7.675 - 50 F N 118.034 - 50 F CA 57.557 - 50 F HA 4.604 - 50 F C 176.331 - 50 F CB 38.070 - 51 I HN 7.582 - 51 I N 121.333 - 51 I CA 61.356 - 51 I HA 4.124 - 51 I C 176.471 - 51 I CB 38.055 - 52 T HN 7.791 - 52 T N 116.079 - 52 T CA 62.625 - 52 T HA 4.235 - 52 T C 174.987 - 52 T CB 69.077 - 53 K HN 7.853 - 53 K N 121.925 - 53 K CA 56.264 - 53 K HA 4.381 - 53 K C 176.459 - 53 K CB 32.849 - 53 K CG 24.857 - 54 A HN 7.893 - 54 A N 124.415 - 54 A CA 52.712 - 54 A HA 4.413 - 54 A C 177.585 - 54 A CB 19.374 - 55 I HN 7.896 - 55 I N 119.010 - 55 I CA 61.386 - 55 I HA 4.215 - 55 I C 176.043 - 55 I CB 38.616 - 56 N HN 8.165 - 56 N N 123.325 - 56 N CA 54.502 - 56 N HA 4.598 - 56 N C 176.283 - 56 N CB 41.315 - 57 S HN 8.141 - 57 S N 115.910 - 57 S CA 58.148 - 57 S C 174.794 - 57 S CB 63.757 - 59 H CA 59.912 - 59 H C 176.420 - 60 T HN 7.410 - 60 T N 108.370 - 60 T CA 62.013 - 60 T C 176.933 - 60 T CB 68.151 - 61 S HN 7.846 - 61 S N 118.288 - 61 S CA 61.489 - 61 S C 173.661 - 61 S CB 63.056 - 62 S CA 59.130 - 62 S HA 4.382 - 62 S C 175.031 - 62 S CB 62.889 - 63 L HN 7.461 - 63 L N 123.151 - 63 L CA 54.417 - 63 L HA 4.388 - 63 L C 176.302 - 63 L CB 42.480 - 63 L CG 26.130 - 64 A HN 8.354 - 64 A N 127.022 - 64 A CA 51.953 - 64 A HA 4.485 - 64 A C 176.900 - 64 A CB 17.611 - 65 T HN 7.989 - 65 T N 113.209 - 65 T CA 58.041 - 65 T HA 4.581 - 65 T C 173.206 - 65 T CB 68.598 - 66 P CA 62.656 - 66 P HA 4.528 - 66 P C 178.170 - 66 P CB 31.178 - 66 P CG 27.764 - 67 E HN 8.744 - 67 E N 124.030 - 67 E CA 57.120 - 67 E HA 4.377 - 67 E C 175.747 - 67 E CB 30.700 - 67 E CG 36.025 - 68 D HN 7.503 - 68 D N 116.331 - 68 D CA 52.914 - 68 D HA 4.739 - 68 D C 176.391 - 68 D CB 42.597 - 69 K HN 8.461 - 69 K N 120.876 - 69 K CA 59.255 - 69 K HA 4.078 - 69 K C 177.934 - 69 K CB 32.747 - 69 K CG 24.678 - 70 E HN 8.255 - 70 E N 121.003 - 70 E CA 59.698 - 70 E HA 4.096 - 70 E C 179.306 - 70 E CB 28.763 - 70 E CG 36.624 - 71 Q HN 8.572 - 71 Q N 118.712 - 71 Q CA 58.521 - 71 Q HA 4.060 - 71 Q C 179.381 - 71 Q CB 28.929 - 71 Q CG 34.109 - 72 A HN 7.885 - 72 A N 121.976 - 72 A CA 54.812 - 72 A HA 3.790 - 72 A C 178.841 - 72 A CB 18.364 - 73 Q HN 8.039 - 73 Q N 115.971 - 73 Q CA 57.959 - 73 Q HA 4.079 - 73 Q C 176.965 - 73 Q CB 28.797 - 73 Q CG 34.095 - 74 Q HN 7.292 - 74 Q N 114.921 - 74 Q CA 55.811 - 74 Q HA 4.259 - 74 Q C 176.310 - 74 Q CB 29.013 - 74 Q CG 33.737 - 75 M HN 7.207 - 75 M N 120.542 - 75 M CA 55.985 - 75 M C 175.900 - 75 M CB 33.154 - 76 N HN 8.979 - 76 N N 124.391 - 76 N CA 53.470 - 76 N HA 4.662 - 76 N C 173.213 - 76 N CB 39.365 - 77 Q CA 60.259 - 77 Q C 176.898 - 77 Q CB 31.813 - 78 K HN 8.146 - 78 K N 120.485 - 78 K CA 60.098 - 78 K HA 3.794 - 78 K C 178.658 - 78 K CB 31.726 - 78 K CG 24.731 - 79 D HN 7.941 - 79 D N 120.144 - 79 D CA 56.852 - 79 D C 178.979 - 79 D CB 40.044 - 80 F HN 8.302 - 80 F N 122.142 - 80 F CA 59.629 - 80 F HA 4.485 - 80 F C 178.233 - 80 F CB 39.452 - 81 L HN 8.348 - 81 L N 118.753 - 81 L CA 58.711 - 81 L HA 4.010 - 81 L C 178.467 - 81 L CB 41.670 - 82 S HN 8.075 - 82 S N 113.204 - 82 S CA 61.951 - 82 S C 176.845 - 83 L HN 7.890 - 83 L N 123.856 - 83 L CA 58.276 - 83 L C 178.252 - 83 L CB 42.264 - 84 I HN 7.870 - 84 I N 118.571 - 84 I CA 66.286 - 84 I HA 3.624 - 84 I C 177.557 - 84 I CB 38.402 - 85 V HN 7.841 - 85 V N 117.719 - 85 V CA 67.760 - 85 V HA 3.494 - 85 V C 177.314 - 85 V CB 31.660 - 86 S HN 8.426 - 86 S N 116.189 - 86 S CA 62.960 - 86 S C 176.710 - 87 I HN 8.370 - 87 I N 121.454 - 87 I CA 66.414 - 87 I C 179.024 - 87 I CB 41.114 - 88 L HN 8.097 - 88 L N 119.551 - 88 L CA 58.883 - 88 L HA 4.156 - 88 L C 179.822 - 88 L CB 43.453 - 89 R HN 8.930 - 89 R N 118.235 - 89 R CA 59.438 - 89 R HA 3.877 - 89 R C 179.728 - 89 R CB 29.472 - 89 R CG 29.330 - 90 S HN 7.838 - 90 S N 114.331 - 90 S CA 60.955 - 90 S HA 4.348 - 90 S C 175.723 - 90 S CB 63.363 - 91 W HN 7.700 - 91 W N 121.805 - 91 W CA 59.437 - 91 W HA 4.612 - 91 W C 176.493 - 91 W CB 29.949 - 92 N HN 7.249 - 92 N N 119.829 - 92 N CA 57.831 - 92 N HA 4.590 - 92 N C 177.225 - 92 N CB 38.896 - 93 E HN 9.208 - 93 E N 119.625 - 93 E CA 61.111 - 93 E C 175.682 - 93 E CB 27.407 - 94 P CA 65.977 - 94 P C 178.201 - 94 P CB 29.013 - 95 L HN 7.740 - 95 L N 113.956 - 95 L CA 58.335 - 95 L C 178.178 - 95 L CB 41.473 - 96 Y HN 7.742 - 96 Y N 120.236 - 96 Y CA 61.192 - 96 Y HA 4.295 - 96 Y C 179.405 - 96 Y CB 37.788 - 97 H HN 8.145 - 97 H N 119.764 - 97 H CA 60.137 - 97 H HA 4.243 - 97 H C 176.791 - 97 H CB 30.751 - 98 L HN 8.833 - 98 L N 122.333 - 98 L CA 58.909 - 98 L C 177.510 - 98 L CB 42.038 - 99 V HN 7.680 - 99 V N 116.578 - 99 V CA 67.429 - 99 V HA 3.274 - 99 V C 177.316 - 99 V CB 32.001 - 100 T HN 7.555 - 100 T N 113.746 - 100 T CA 66.977 - 100 T HA 3.649 - 100 T C 177.702 - 100 T CB 68.752 - 101 E HN 8.949 - 101 E N 121.334 - 101 E CA 58.784 - 101 E HA 4.056 - 101 E C 180.416 - 101 E CB 29.914 - 101 E CG 36.261 - 102 V HN 8.466 - 102 V N 120.515 - 102 V CA 66.192 - 102 V HA 3.934 - 102 V C 178.596 - 102 V CB 30.882 - 103 R HN 8.275 - 103 R N 119.300 - 103 R CA 59.486 - 103 R HA 3.977 - 103 R C 177.707 - 103 R CB 30.435 - 104 G HN 7.364 - 104 G N 103.512 - 104 G CA 45.003 - 104 G HA2 4.252 - 104 G HA3 3.832 - 104 G C 174.396 - 105 M HN 7.463 - 105 M N 121.831 - 105 M CA 56.359 - 105 M HA 4.392 - 105 M C 176.358 - 105 M CB 33.266 - 106 Q HN 8.612 - 106 Q N 123.839 - 106 Q CA 57.955 - 106 Q HA 4.179 - 106 Q C 176.805 - 106 Q CB 28.720 - 106 Q CG 34.095 - 107 E HN 8.660 - 107 E N 119.224 - 107 E CA 55.926 - 107 E HA 4.258 - 107 E C 175.607 - 107 E CB 28.643 - 107 E CG 36.529 - 108 A HN 7.772 - 108 A N 124.720 - 108 A CA 50.999 - 108 A HA 4.518 - 108 A C 176.308 - 108 A CB 18.490 - 109 P CA 55.911 - 109 P C 176.207 - 109 P CB 33.318 - 110 E HN 8.427 - 110 E N 123.124 - 110 E CA 56.359 - 110 E HA 4.369 - 110 E C 175.552 - 110 E CB 29.330 - 110 E CG 36.291 - 113 L HN 7.831 - 113 L N 120.542 - 113 L CA 58.538 - 113 L HA 4.057 - 113 L C 177.603 - 113 L CB 41.546 - 114 S HN 8.462 - 114 S N 111.336 - 114 S CA 61.597 - 114 S HA 4.163 - 114 S C 178.041 - 114 S CB 62.630 - 115 K HN 7.154 - 115 K N 121.164 - 115 K CA 59.507 - 115 K C 176.941 - 115 K CB 32.980 - 116 A HN 8.296 - 116 A N 123.574 - 116 A CA 55.872 - 116 A HA 3.874 - 116 A C 178.750 - 116 A CB 17.779 - 117 V HN 8.281 - 117 V N 117.326 - 117 V CA 66.033 - 117 V HA 3.746 - 117 V C 179.046 - 117 V CB 32.538 - 118 E HN 7.472 - 118 E N 120.764 - 118 E CA 59.094 - 118 E HA 4.455 - 118 E C 178.879 - 118 E CB 30.146 - 118 E CG 36.030 - 119 I HN 8.944 - 119 I N 120.608 - 119 I CA 66.552 - 119 I HA 3.497 - 119 I C 178.711 - 119 I CB 37.858 - 120 E HN 8.439 - 120 E N 124.491 - 120 E CA 60.933 - 120 E HA 3.933 - 120 E C 177.981 - 120 E CB 29.224 - 120 E CG 35.162 - 121 E HN 7.675 - 121 E N 118.249 - 121 E CA 59.244 - 121 E HA 4.169 - 121 E C 179.584 - 121 E CB 29.563 - 121 E CG 35.572 - 122 Q HN 9.011 - 122 Q N 116.547 - 122 Q CA 57.944 - 122 Q C 179.105 - 122 Q CB 29.944 - 123 T HN 8.493 - 123 T N 116.822 - 123 T CB 68.086 - 123 T HA 4.509 - 123 T C 176.819 - 123 T CA 62.069 - 124 K HN 7.144 - 124 K N 121.529 - 124 K CA 60.443 - 124 K HA 3.961 - 124 K C 179.774 - 124 K CB 32.150 - 125 R HN 7.644 - 125 R N 119.326 - 125 R CA 58.713 - 125 R HA 4.255 - 125 R C 179.875 - 125 R CB 30.220 - 125 R CG 27.054 - 126 L HN 8.796 - 126 L N 123.718 - 126 L CA 57.742 - 126 L C 178.240 - 126 L CB 40.545 - 127 L HN 8.468 - 127 L N 121.512 - 127 L CA 58.789 - 127 L C 177.861 - 127 L CB 40.991 - 128 E HN 7.932 - 128 E N 118.791 - 128 E CA 59.485 - 128 E HA 4.174 - 128 E C 180.083 - 128 E CB 29.831 - 128 E CG 36.360 - 130 M HN 8.753 - 130 M N 120.222 - 130 M CA 55.530 - 130 M C 179.136 - 130 M CB 29.223 - 131 E HN 8.673 - 131 E N 120.271 - 131 E CA 60.132 - 131 E HA 4.037 - 131 E C 180.165 - 131 E CB 29.309 - 131 E CG 37.202 - 132 L HN 7.598 - 132 L N 121.225 - 132 L CA 57.912 - 132 L HA 3.313 - 132 L C 180.014 - 132 L CB 41.017 - 132 L CG 26.441 - 133 I HN 7.865 - 133 I N 121.326 - 133 I CA 66.754 - 133 I HA 3.397 - 133 I C 178.137 - 133 I CB 38.163 - 134 V HN 8.703 - 134 V N 119.920 - 134 V CA 67.840 - 134 V HA 3.480 - 134 V C 177.658 - 134 V CB 31.574 - 135 S HN 7.788 - 135 S N 112.927 - 135 S CA 61.490 - 135 S HA 4.206 - 135 S C 174.943 - 135 S CB 63.008 - 136 Q HN 7.420 - 136 Q N 117.420 - 136 Q CA 57.413 - 136 Q HA 4.346 - 136 Q C 177.353 - 136 Q CB 29.668 - 136 Q CG 33.830 - 137 V HN 7.980 - 137 V N 116.450 - 137 V CA 63.956 - 137 V HA 4.088 - 137 V C 175.549 - 137 V CB 33.457 - 138 H HN 8.577 - 138 H N 118.202 - 138 H CA 53.993 - 138 H HA 5.205 - 138 H C 172.261 - 138 H CB 30.474 - 139 P CA 64.507 - 139 P HA 4.486 - 139 P C 177.457 - 139 P CB 31.918 - 139 P CG 27.196 - 140 E HN 9.137 - 140 E N 119.694 - 140 E CA 57.068 - 140 E HA 4.368 - 140 E C 176.657 - 140 E CB 28.936 - 140 E CG 35.730 - 141 T HN 7.922 - 141 T N 117.468 - 141 T CA 63.147 - 141 T HA 4.216 - 141 T C 174.368 - 141 T CB 69.561 - 142 K HN 8.307 - 142 K N 125.681 - 142 K CA 55.942 - 142 K HA 4.435 - 142 K C 176.410 - 142 K CB 33.066 - 142 K CG 24.486 - 143 E HN 8.387 - 143 E N 121.829 - 143 E CA 56.712 - 143 E HA 4.321 - 143 E C 176.201 - 143 E CB 30.238 - 143 E CG 36.214 - 144 N HN 8.369 - 144 N N 119.744 - 144 N CA 53.202 - 144 N HA 4.739 - 144 N C 175.021 - 144 N CB 38.722 - 145 E HN 8.332 - 145 E N 122.157 - 145 E CA 56.679 - 145 E HA 4.382 - 145 E C 176.191 - 145 E CB 30.507 - 145 E CG 36.230 - 146 I HN 8.021 - 146 I N 121.931 - 146 I CA 60.863 - 146 I HA 4.161 - 146 I C 174.933 - 146 I CB 38.728 - 147 Y HN 7.379 - 147 Y N 122.945 - 147 Y CA 54.673 - 147 Y HA 4.997 - 147 Y C 172.838 - 147 Y CB 38.057 - 148 P CA 62.393 - 148 P HA 4.615 - 148 P C 177.675 - 148 P CB 31.340 - 148 P CG 27.927 - 149 V HN 8.875 - 149 V N 128.821 - 149 V CA 59.929 - 149 V HA 4.383 - 149 V C 178.047 - 149 V CB 29.444 - 151 S C 177.370 - 152 G HN 7.886 - 152 G N 115.690 - 152 G CA 46.027 - 152 G C 174.651 - 153 L HN 7.651 - 153 L N 118.348 - 153 L CA 57.297 - 153 L C 175.985 - 153 L CB 38.440 - 156 L CA 56.413 - 156 L C 177.897 - 157 Q HN 7.238 - 157 Q N 114.343 - 157 Q CA 55.134 - 157 Q HA 4.334 - 157 Q C 176.019 - 158 M HN 6.960 - 158 M N 119.756 - 158 M CA 56.079 - 158 M HA 4.346 - 158 M C 175.688 - 158 M CB 33.298 - 158 M CG 32.330 - 159 A HN 8.294 - 159 A N 123.792 - 159 A CA 53.839 - 159 A HA 4.209 - 159 A C 178.393 - 159 A CB 18.964 - 160 D HN 7.826 - 160 D N 117.697 - 160 D CA 53.917 - 160 D HA 4.658 - 160 D C 175.649 - 160 D CB 42.266 - 161 E HN 8.751 - 161 E N 127.375 - 161 E CA 60.535 - 161 E C 177.685 - 161 E CB 31.959 - 162 E HN 8.569 - 162 E N 118.458 - 162 E CA 60.279 - 162 E HA 3.824 - 162 E C 179.513 - 162 E CB 29.214 - 162 E CG 36.430 - 163 S HN 8.015 - 163 S N 116.372 - 163 S CA 62.048 - 163 S HA 4.245 - 163 S C 176.982 - 163 S CB 61.748 - 164 R HN 8.332 - 164 R N 124.795 - 164 R CA 59.839 - 164 R HA 4.328 - 164 R C 178.528 - 164 R CB 30.697 - 164 R CG 28.292 - 165 L HN 8.817 - 165 L N 118.143 - 165 L CA 58.510 - 165 L HA 4.348 - 165 L C 179.926 - 165 L CB 41.612 - 165 L CG 26.986 - 166 S HN 7.998 - 166 S N 114.262 - 166 S CA 61.880 - 166 S HA 4.156 - 166 S C 176.226 - 166 S CB 62.919 - 167 A HN 7.845 - 167 A N 125.474 - 167 A CA 55.387 - 167 A HA 4.371 - 167 A C 181.847 - 167 A CB 18.470 - 168 Y HN 8.468 - 168 Y N 120.234 - 168 Y CA 63.099 - 168 Y HA 3.933 - 168 Y C 177.225 - 168 Y CB 39.907 - 169 Y HN 8.718 - 169 Y N 120.457 - 169 Y CA 62.729 - 169 Y HA 3.819 - 169 Y C 177.312 - 169 Y CB 39.102 - 170 N HN 8.489 - 170 N N 116.331 - 170 N CA 56.969 - 170 N HA 4.583 - 170 N C 177.299 - 170 N CB 39.159 - 171 L HN 8.039 - 171 L N 122.040 - 171 L CA 59.115 - 171 L HA 4.402 - 171 L C 178.853 - 171 L CB 42.777 - 171 L CG 27.555 - 172 L HN 8.510 - 172 L N 118.184 - 172 L CA 57.884 - 172 L HA 4.123 - 172 L C 180.046 - 172 L CB 41.476 - 172 L CG 26.594 - 173 H HN 8.943 - 173 H N 123.548 - 173 H CA 60.515 - 173 H HA 3.568 - 173 H C 178.639 - 173 H CB 30.384 - 174 c HN 8.599 - 174 c N 120.216 - 174 c CA 59.272 - 174 c HA 4.311 - 174 c C 175.883 - 174 c CB 39.244 - 175 L HN 8.634 - 175 L N 124.119 - 175 L CA 57.841 - 175 L C 179.119 - 175 L CB 40.282 - 176 R HN 7.834 - 176 R N 122.456 - 176 R CA 59.745 - 176 R C 177.548 - 177 R HN 7.805 - 177 R N 119.723 - 177 R CA 59.104 - 177 R HA 4.025 - 177 R C 179.601 - 177 R CB 30.392 - 177 R CG 26.665 - 178 D HN 8.950 - 178 D N 122.099 - 178 D CA 57.575 - 178 D HA 4.570 - 178 D C 178.592 - 178 D CB 38.749 - 179 S HN 8.590 - 179 S N 116.138 - 179 S CA 62.267 - 179 S HA 3.977 - 179 S C 177.408 - 179 S CB 62.130 - 180 H HN 7.700 - 180 H N 125.681 - 180 H CA 58.990 - 180 H HA 3.517 - 180 H C 176.870 - 180 H CB 30.093 - 181 K HN 7.658 - 181 K N 118.968 - 181 K CA 59.841 - 181 K HA 3.470 - 181 K C 177.039 - 181 K CB 32.007 - 181 K CG 25.340 - 182 I HN 8.034 - 182 I N 115.794 - 182 I CA 65.309 - 182 I HA 3.438 - 182 I C 176.783 - 182 I CB 37.138 - 183 D HN 7.292 - 183 D N 118.721 - 183 D CA 57.545 - 183 D HA 4.460 - 183 D C 177.502 - 183 D CB 42.285 - 184 N HN 7.798 - 184 N N 116.335 - 184 N CA 56.232 - 184 N HA 4.299 - 184 N C 179.012 - 184 N CB 38.133 - 185 Y HN 9.028 - 185 Y N 120.167 - 185 Y CA 57.130 - 185 Y HA 4.531 - 185 Y C 178.393 - 185 Y CB 37.184 - 186 L HN 8.827 - 186 L N 121.045 - 186 L CA 58.370 - 186 L C 179.122 - 186 L CB 41.762 - 187 K N 119.237 - 187 K CA 60.718 - 187 K C 179.855 - 187 K CB 32.420 - 188 L HN 7.674 - 188 L N 121.439 - 188 L CA 57.896 - 188 L HA 4.078 - 188 L C 179.689 - 188 L CB 41.929 - 188 L CG 27.805 - 189 L HN 8.612 - 189 L N 121.148 - 189 L CA 57.916 - 189 L C 178.168 - 189 L CB 42.289 - 190 K HN 8.511 - 190 K N 120.649 - 190 K CA 60.033 - 190 K C 179.536 - 190 K CB 32.421 - -S2 -2 0.535134650239 P -3 0.611077570837 I -4 0.801020966586 C -5 0.800148129782 P -6 0.660344661053 G -7 0.557678645906 G -8 0.518985767795 A -9 0.594154909675 A -10 0.67356929443 R -11 0.719082412117 C -12 0.632871701172 Q -13 0.631394587303 V -14 0.661596107619 T -15 0.800658752216 L -16 0.869819024576 R -17 0.904578287617 D -18 0.909380722471 L -19 0.908997261164 F -20 0.899017444814 D -21 0.884807023229 R -22 0.879720968746 A -23 0.879889475769 V -24 0.889231199388 V -25 0.894116088231 L -26 0.897792283406 S -27 0.901522233858 H -28 0.898711263018 Y -29 0.905223543519 I -30 0.901474015892 H -31 0.901378333173 N -32 0.891564546634 L -33 0.889106658611 S -34 0.88788585867 S -35 0.889774509907 E -36 0.894047319961 M -37 0.895464671064 F -38 0.895361634122 S -39 0.892463241459 E -40 0.890273676949 F -41 0.883308785232 D -42 0.862783723364 K -43 0.832263576356 R -44 0.81630913495 Y -45 0.813826349243 T -46 0.825601916784 H -48 0.785273512715 R -49 0.718131983434 G -50 0.613672249136 F -51 0.52166152409 I -52 0.462069445531 T -53 0.42040709741 K -54 0.441863101626 A -55 0.477064524514 I -56 0.592825969318 N -57 0.685994035875 S -59 0.832980822101 NONE -60 0.803729674041 T -61 0.752209335119 S -62 0.678218150922 S -63 0.659633640157 L -64 0.658203392907 A -65 0.685048799522 T -66 0.689054215794 P -67 0.701551558591 E -68 0.746322241737 D -69 0.807262881384 K -70 0.86307747411 E -71 0.871472383697 Q -72 0.849009917569 A -73 0.786701878757 Q -74 0.729316617829 Q -75 0.720282471567 M -76 0.766024626577 N -77 0.842874680272 Q -78 0.882919391705 K -79 0.887695865125 D -80 0.871888436343 F -81 0.865518172379 L -82 0.868638344748 S -83 0.883356325506 L -84 0.899193552095 I -85 0.910245406095 V -86 0.912734882295 S -87 0.911359392817 I -88 0.900585584542 L -89 0.878057978194 R -90 0.852904790086 S -91 0.852826228758 W -92 0.872307441235 N -93 0.892697215848 E -94 0.888261302783 P -95 0.886070635347 L -96 0.888403618671 Y -97 0.902334475849 H -98 0.911392985791 L -99 0.920798131938 V -100 0.920865416824 T -101 0.908248369559 E -102 0.877571298277 V -103 0.8274002788 R -104 0.763571021743 G -105 0.689261392521 M -106 0.642221388727 Q -107 0.665697316995 E -108 0.719890680822 A -109 0.791115385605 P -110 0.753750240928 E -113 0.842106721804 L -114 0.870044870285 S -115 0.877942575698 K -116 0.880561116538 A -117 0.888860380095 V -118 0.899621167236 E -119 0.909926288731 I -120 0.905501916896 E -121 0.887286009787 E -122 0.872051190113 Q -123 0.865588737841 T -124 0.872344986697 K -125 0.857821211566 R -126 0.845895248971 L -127 0.841117977389 L -128 0.853521749566 E -130 0.879912682293 M -131 0.900436376784 E -132 0.917265013324 L -133 0.920937007416 I -134 0.905143969994 V -135 0.857776466949 S -136 0.796079638238 Q -137 0.723372041772 V -138 0.675107141975 H -139 0.646448440549 P -140 0.631296690324 E -141 0.60099295688 T -142 0.469261924004 K -143 0.345328142483 E -144 0.260490324039 N -145 0.328031986737 E -146 0.473050003873 I -147 0.72869199547 Y -148 0.833454242959 P -149 0.887612192445 V -151 0.889826291554 S -152 0.883234650328 NONE -153 0.865158963539 L -156 0.763173400625 L -157 0.726694850214 Q -158 0.687060811833 M -159 0.713067994756 A -160 0.773257488787 D -161 0.866134101509 E -162 0.895544077408 E -163 0.888698569133 S -164 0.87432149553 R -165 0.872759085331 L -166 0.883159076742 S -167 0.898480540915 A -168 0.904322168403 Y -169 0.8993400824 Y -170 0.882659786205 N -171 0.885644537994 L -172 0.894428531493 L -173 0.910196289016 H -174 0.884044805118 C -175 0.870765350968 L -176 0.866767184378 R -177 0.889030343435 R -178 0.907765055255 D -179 0.917756500578 S -180 0.924963992594 H -181 0.922392686892 K -182 0.921335395555 I -183 0.912920270228 D -184 0.897066768059 N -185 0.87990185454 Y -186 0.873750525918 L -187 0.872766557207 K -188 0.868732216583 L -189 0.858491155799 L -190 0.853515575316 K - -pH -6.80 diff --git a/train_model/shifts/5601.tab b/train_model/shifts/5601.tab deleted file mode 100644 index 9fc42b7..0000000 --- a/train_model/shifts/5601.tab +++ /dev/null @@ -1,410 +0,0 @@ - -DATA SEQUENCE XAKWVCKICG YIYDEDAGDP DNGISPGTKF EELPDDWVCP ICGAPKSEFE -DATA SEQUENCE KLED - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 A HN 8.830 - 2 A HA 4.630 - 2 A C 175.840 - 2 A CA 51.240 - 2 A CB 22.110 - 2 A N 125.870 - 3 K HN 8.290 - 3 K HA 5.410 - 3 K C 174.540 - 3 K CA 54.920 - 3 K CB 36.250 - 3 K CG 25.940 - 3 K N 118.420 - 4 W HN 9.350 - 4 W HA 4.970 - 4 W C 174.070 - 4 W CA 55.350 - 4 W CB 31.880 - 4 W CG 102.840 - 4 W N 123.160 - 5 V HN 9.700 - 5 V HA 5.270 - 5 V C 173.100 - 5 V CA 58.400 - 5 V CB 35.530 - 5 V N 123.160 - 6 C HN 9.260 - 6 C HA 2.810 - 6 C C 178.850 - 6 C CA 59.420 - 6 C CB 30.780 - 6 C N 131.230 - 7 K HN 9.070 - 7 K HA 3.940 - 7 K C 176.430 - 7 K CA 58.740 - 7 K CB 31.840 - 7 K CG 25.940 - 7 K N 131.280 - 8 I HN 9.080 - 8 I HA 4.030 - 8 I C 178.360 - 8 I CA 62.060 - 8 I CB 35.150 - 8 I N 122.140 - 9 C HN 9.320 - 9 C HA 5.020 - 9 C C 177.640 - 9 C CA 58.710 - 9 C CB 33.480 - 9 C N 122.150 - 10 G HN 7.990 - 10 G HA2 4.230 - 10 G HA3 3.650 - 10 G C 173.990 - 10 G CA 45.640 - 10 G N 113.290 - 11 Y HN 9.380 - 11 Y HA 4.210 - 11 Y C 173.050 - 11 Y CA 60.160 - 11 Y CB 39.950 - 11 Y CG 122.740 - 11 Y N 128.360 - 12 I HN 6.980 - 12 I HA 4.800 - 12 I C 175.260 - 12 I CA 58.850 - 12 I CB 39.100 - 12 I N 126.300 - 13 Y HN 9.720 - 13 Y HA 4.580 - 13 Y C 173.030 - 13 Y CA 57.650 - 13 Y CB 38.980 - 13 Y CG 121.250 - 13 Y N 127.500 - 14 D HN 8.580 - 14 D HA 4.750 - 14 D C 176.690 - 14 D CA 51.330 - 14 D CB 42.160 - 14 D CG 179.510 - 14 D N 129.920 - 15 E HN 8.320 - 15 E HA 3.730 - 15 E C 177.730 - 15 E CA 58.690 - 15 E CB 31.170 - 15 E CG 37.810 - 15 E N 124.410 - 16 D HN 8.050 - 16 D HA 4.270 - 16 D C 177.600 - 16 D CA 56.690 - 16 D CB 41.640 - 16 D CG 179.810 - 16 D N 114.130 - 17 A HN 7.130 - 17 A HA 4.270 - 17 A C 179.980 - 17 A CA 52.380 - 17 A CB 20.020 - 17 A N 119.420 - 18 G HN 8.280 - 18 G HA2 3.930 - 18 G HA3 3.580 - 18 G C 173.470 - 18 G CA 44.700 - 18 G N 104.060 - 19 D HN 8.190 - 19 D HA 5.150 - 19 D C 174.780 - 19 D CA 52.640 - 19 D CB 40.470 - 19 D CG 180.160 - 19 D N 117.040 - 20 P HA 4.160 - 20 P C 180.060 - 20 P CA 65.340 - 20 P CB 31.840 - 20 P CG 27.640 - 20 P N 142.270 - 21 D HN 9.210 - 21 D HA 4.450 - 21 D C 177.040 - 21 D CA 56.790 - 21 D CB 39.910 - 21 D CG 180.250 - 21 D N 120.460 - 22 N HN 7.670 - 22 N HA 5.090 - 22 N C 175.190 - 22 N CA 52.340 - 22 N CB 39.180 - 22 N CG 179.130 - 22 N N 114.940 - 23 G HN 7.760 - 23 G HA2 4.110 - 23 G HA3 3.810 - 23 G C 173.800 - 23 G CA 45.880 - 23 G N 106.030 - 24 I HN 7.600 - 24 I HA 4.380 - 24 I C 176.410 - 24 I CA 57.680 - 24 I CB 35.770 - 24 I N 121.840 - 25 S HN 8.620 - 25 S HA 4.590 - 25 S C 175.810 - 25 S CA 57.580 - 25 S CB 62.020 - 25 S N 124.990 - 26 P HA 3.720 - 26 P C 176.690 - 26 P CA 64.160 - 26 P CB 31.510 - 26 P CG 27.520 - 26 P N 138.380 - 27 G HN 8.200 - 27 G HA2 4.020 - 27 G HA3 3.700 - 27 G C 174.410 - 27 G CA 45.300 - 27 G N 114.080 - 28 T HN 7.150 - 28 T HA 4.030 - 28 T C 174.460 - 28 T CA 63.030 - 28 T CB 68.230 - 28 T N 117.070 - 29 K HN 8.810 - 29 K HA 3.950 - 29 K C 177.330 - 29 K CA 56.020 - 29 K CB 31.920 - 29 K CG 25.310 - 29 K N 129.810 - 30 F HN 9.920 - 30 F HA 3.110 - 30 F C 178.820 - 30 F CA 61.020 - 30 F CB 38.210 - 30 F CG 128.150 - 30 F N 125.950 - 31 E HN 9.480 - 31 E HA 3.710 - 31 E C 176.860 - 31 E CA 58.610 - 31 E CB 28.510 - 31 E CG 36.690 - 31 E N 114.830 - 32 E HN 7.450 - 32 E HA 4.050 - 32 E C 176.760 - 32 E CA 55.010 - 32 E CB 29.670 - 32 E CG 36.560 - 32 E N 116.430 - 33 L HN 6.850 - 33 L HA 3.810 - 33 L C 175.090 - 33 L CA 53.160 - 33 L CB 39.600 - 33 L CG 25.320 - 33 L N 122.780 - 34 P HA 4.300 - 34 P C 177.030 - 34 P CA 62.430 - 34 P CB 32.330 - 34 P CG 27.560 - 34 P N 135.120 - 35 D HN 8.710 - 35 D HA 4.170 - 35 D C 176.470 - 35 D CA 56.730 - 35 D CB 40.240 - 35 D CG 179.990 - 35 D N 120.660 - 36 D HN 8.180 - 36 D HA 4.510 - 36 D C 175.570 - 36 D CA 52.270 - 36 D CB 39.400 - 36 D CG 181.380 - 36 D N 114.260 - 37 W HN 7.610 - 37 W HA 4.050 - 37 W C 174.900 - 37 W CA 60.020 - 37 W CB 29.530 - 37 W CG 105.000 - 37 W N 123.420 - 38 V HN 6.170 - 38 V HA 4.380 - 38 V C 172.110 - 38 V CA 56.910 - 38 V CB 35.050 - 38 V N 117.290 - 39 C HN 8.970 - 39 C HA 3.820 - 39 C C 177.150 - 39 C CA 57.000 - 39 C CB 31.060 - 39 C N 121.690 - 40 P HA 4.000 - 40 P C 176.180 - 40 P CA 63.500 - 40 P CB 31.970 - 40 P CG 26.360 - 40 P N 141.300 - 41 I HN 8.720 - 41 I HA 4.080 - 41 I C 178.120 - 41 I CA 60.780 - 41 I CB 35.200 - 41 I N 122.030 - 42 C HN 8.830 - 42 C HA 4.880 - 42 C C 177.640 - 42 C CA 58.730 - 42 C CB 32.840 - 42 C N 121.290 - 43 G HN 7.890 - 43 G HA2 4.050 - 43 G HA3 3.530 - 43 G C 173.260 - 43 G CA 45.690 - 43 G N 112.970 - 44 A HN 9.140 - 44 A HA 4.380 - 44 A C 174.340 - 44 A CA 51.060 - 44 A CB 19.340 - 44 A N 128.760 - 45 P HA 4.760 - 45 P C 177.150 - 45 P CA 61.480 - 45 P CB 32.560 - 45 P CG 26.770 - 45 P N 142.270 - 46 K HN 8.490 - 46 K HA 4.150 - 46 K C 178.270 - 46 K CA 60.350 - 46 K CB 32.520 - 46 K CG 25.940 - 46 K N 117.640 - 47 S HN 7.910 - 47 S HA 4.420 - 47 S C 175.850 - 47 S CA 59.970 - 47 S CB 62.120 - 47 S N 110.130 - 48 E HN 8.420 - 48 E HA 4.760 - 48 E C 173.750 - 48 E CA 55.040 - 48 E CB 27.980 - 48 E CG 34.690 - 48 E N 121.310 - 49 F HN 7.750 - 49 F HA 5.680 - 49 F C 177.090 - 49 F CA 56.520 - 49 F CB 42.650 - 49 F CG 133.060 - 49 F N 118.800 - 50 E HN 9.090 - 50 E HA 4.850 - 50 E C 174.060 - 50 E CA 53.670 - 50 E CB 33.580 - 50 E CG 35.940 - 50 E N 120.120 - 51 K HN 8.280 - 51 K HA 3.190 - 51 K C 176.810 - 51 K CA 56.980 - 51 K CB 31.430 - 51 K CG 24.070 - 51 K N 127.500 - 52 L HN 8.650 - 52 L HA 4.220 - 52 L C 176.360 - 52 L CA 54.600 - 52 L CB 42.250 - 52 L CG 27.190 - 52 L N 129.210 - 53 E HN 8.330 - 53 E HA 4.270 - 53 E C 175.020 - 53 E CA 55.610 - 53 E CB 30.630 - 53 E CG 36.060 - 53 E N 123.980 - 54 D HN 7.910 - 54 D HA 4.290 - 54 D C 180.850 - 54 D CA 55.610 - 54 D CB 42.020 - 54 D CG 181.690 - 54 D N 127.200 - -S2 -2 0.8778376231 A -3 0.892444220659 K -4 0.914201777204 W -5 0.93387057823 V -6 0.927162005241 C -7 0.891155992153 K -8 0.84903260289 I -9 0.833833113537 C -10 0.842281960269 G -11 0.866851198033 Y -12 0.869644158493 I -13 0.868020769934 Y -14 0.872129221215 D -15 0.881675136562 E -16 0.876248784696 D -17 0.829557843717 A -18 0.795076954308 G -19 0.798974997179 D -20 0.82990683294 P -21 0.838052871563 D -22 0.806526493396 N -23 0.785312003486 G -24 0.795456161065 I -25 0.800607333113 S -26 0.791217118449 P -27 0.762947278025 G -28 0.796358618537 T -29 0.845122506468 K -30 0.907051388696 F -31 0.89003930517 E -32 0.832459346506 E -33 0.802996168384 L -34 0.786511212868 P -35 0.82031141511 D -36 0.845634215045 D -37 0.889053062422 W -38 0.908321882538 V -39 0.890708918481 C -40 0.842895098113 P -41 0.800335793199 I -42 0.773116307945 C -43 0.76172547855 G -44 0.774500069899 A -45 0.798755165156 P -46 0.828857273105 K -47 0.842705140812 S -48 0.859043823793 E -49 0.878771443599 F -50 0.877064363104 E -51 0.838493865304 K -52 0.777218554149 L -53 0.726402960436 E -54 0.703285052493 D - -pH -6.44 diff --git a/train_model/shifts/5618.tab b/train_model/shifts/5618.tab deleted file mode 100644 index cef0fb7..0000000 --- a/train_model/shifts/5618.tab +++ /dev/null @@ -1,2226 +0,0 @@ -REMARK 5 I HN 7.990 23.443 7.539 -REMARK 5 I HA 4.310 23.443 7.539 -REMARK 5 I C 174.240 23.443 7.539 -REMARK 5 I CA 59.130 23.443 7.539 -REMARK 5 I CB 39.510 23.443 7.539 -REMARK 5 I N 124.632 23.443 7.539 -REMARK 6 P HA 4.390 14.860 7.539 -REMARK 6 P C 175.080 14.860 7.539 -REMARK 6 P CA 63.690 14.860 7.539 -REMARK 6 P CB 32.900 14.860 7.539 -REMARK 6 P CG 27.720 14.860 7.539 -REMARK 6 P N 140.542 14.860 7.539 -REMARK 9 E HN 8.740 13.127 7.539 -REMARK 9 E HA 4.980 13.127 7.539 -REMARK 9 E C 172.980 13.127 7.539 -REMARK 9 E CA 53.310 13.127 7.539 -REMARK 9 E CB 30.740 13.127 7.539 -REMARK 9 E CG 36.800 13.127 7.539 -REMARK 9 E N 123.362 13.127 7.539 -REMARK 30 N HN 8.000 12.640 7.539 -REMARK 30 N HA 4.900 12.640 7.539 -REMARK 30 N C 175.580 12.640 7.539 -REMARK 30 N CA 52.750 12.640 7.539 -REMARK 30 N CB 39.150 12.640 7.539 -REMARK 30 N N 115.362 12.640 7.539 -REMARK 42 V HN 8.610 14.153 7.539 -REMARK 42 V HA 4.170 14.153 7.539 -REMARK 42 V C 176.800 14.153 7.539 -REMARK 42 V CA 61.810 14.153 7.539 -REMARK 42 V CB 33.600 14.153 7.539 -REMARK 42 V N 121.572 14.153 7.539 -REMARK 43 N HA 4.380 23.443 7.539 -REMARK 43 N C 175.400 23.443 7.539 -REMARK 43 N CA 54.260 23.443 7.539 -REMARK 43 N CB 37.340 23.443 7.539 -REMARK 44 G HN 8.730 20.120 7.539 -REMARK 44 G HA2 4.060 20.120 7.539 -REMARK 44 G HA3 3.720 20.120 7.539 -REMARK 44 G C 173.820 20.120 7.539 -REMARK 44 G CA 45.560 20.120 7.539 -REMARK 44 G N 103.552 20.120 7.539 -REMARK 55 L HN 8.860 13.370 7.539 -REMARK 55 L HA 4.000 13.370 7.539 -REMARK 55 L C 178.580 13.370 7.539 -REMARK 55 L CA 56.940 13.370 7.539 -REMARK 55 L CB 41.570 13.370 7.539 -REMARK 55 L CG 25.550 13.370 7.539 -REMARK 55 L N 128.212 13.370 7.539 -REMARK 56 K HN 8.600 22.180 7.539 -REMARK 56 K HA 4.310 22.180 7.539 -REMARK 56 K C 178.420 22.180 7.539 -REMARK 56 K CA 58.720 22.180 7.539 -REMARK 56 K CB 32.740 22.180 7.539 -REMARK 56 K CG 25.320 22.180 7.539 -REMARK 56 K N 118.662 22.180 7.539 -REMARK 57 T HN 7.530 15.333 7.539 -REMARK 57 T HA 4.520 15.333 7.539 -REMARK 57 T C 176.590 15.333 7.539 -REMARK 57 T CA 61.510 15.333 7.539 -REMARK 57 T CB 71.770 15.333 7.539 -REMARK 57 T N 105.672 15.333 7.539 -REMARK 107 E HN 8.960 13.263 7.539 -REMARK 107 E HA 4.440 13.263 7.539 -REMARK 107 E C 176.900 13.263 7.539 -REMARK 107 E CA 55.910 13.263 7.539 -REMARK 107 E CB 31.450 13.263 7.539 -REMARK 107 E CG 36.440 13.263 7.539 -REMARK 107 E N 123.772 13.263 7.539 -REMARK 109 A HN 7.830 12.257 7.539 -REMARK 109 A HA 4.620 12.257 7.539 -REMARK 109 A C 175.860 12.257 7.539 -REMARK 109 A CA 51.930 12.257 7.539 -REMARK 109 A CB 21.550 12.257 7.539 -REMARK 109 A N 120.382 12.257 7.539 -REMARK 110 K HN 8.860 13.240 7.539 -REMARK 110 K HA 4.270 13.240 7.539 -REMARK 110 K C 176.990 13.240 7.539 -REMARK 110 K CA 56.870 13.240 7.539 -REMARK 110 K CB 33.370 13.240 7.539 -REMARK 110 K CG 25.050 13.240 7.539 -REMARK 110 K N 120.382 13.240 7.539 -REMARK 111 K HN 7.700 12.867 7.539 -REMARK 111 K HA 4.930 12.867 7.539 -REMARK 111 K C 175.080 12.867 7.539 -REMARK 111 K CA 54.010 12.867 7.539 -REMARK 111 K CB 37.070 12.867 7.539 -REMARK 111 K CG 24.430 12.867 7.539 -REMARK 111 K N 117.392 12.867 7.539 -REMARK 112 D HN 8.880 12.250 7.539 -REMARK 112 D HA 4.780 12.250 7.539 -REMARK 112 D C 179.440 12.250 7.539 -REMARK 112 D CA 52.790 12.250 7.539 -REMARK 112 D CB 42.470 12.250 7.539 -REMARK 112 D N 120.052 12.250 7.539 -REMARK 113 S HN 9.100 16.317 7.539 -REMARK 113 S HA 4.220 16.317 7.539 -REMARK 113 S C 176.070 16.317 7.539 -REMARK 113 S CA 61.540 16.317 7.539 -REMARK 113 S CB 62.750 16.317 7.539 -REMARK 113 S N 114.312 16.317 7.539 -REMARK 114 E HN 8.450 18.433 7.539 -REMARK 114 E HA 4.590 18.433 7.539 -REMARK 114 E C 176.880 18.433 7.539 -REMARK 114 E CA 55.730 18.433 7.539 -REMARK 114 E CB 29.720 18.433 7.539 -REMARK 114 E CG 36.860 18.433 7.539 -REMARK 114 E N 122.722 18.433 7.539 -REMARK 115 G HN 8.420 16.883 7.539 -REMARK 115 G HA2 4.260 16.883 7.539 -REMARK 115 G C 174.350 16.883 7.539 -REMARK 115 G CA 45.710 16.883 7.539 -REMARK 115 G N 109.202 16.883 7.539 -REMARK 116 R HN 8.310 13.753 7.539 -REMARK 116 R HA 4.360 13.753 7.539 -REMARK 116 R C 177.290 13.753 7.539 -REMARK 116 R CA 55.420 13.753 7.539 -REMARK 116 R CB 30.380 13.753 7.539 -REMARK 116 R CG 28.170 13.753 7.539 -REMARK 116 R N 123.212 13.753 7.539 -REMARK 185 N HA 4.490 14.163 7.539 -REMARK 185 N C 175.580 14.163 7.539 -REMARK 185 N CA 56.200 14.163 7.539 -REMARK 185 N CB 37.370 14.163 7.539 -REMARK 185 N N 123.232 14.163 7.539 -REMARK 186 D HN 7.870 13.980 7.539 -REMARK 186 D HA 4.530 13.980 7.539 -REMARK 186 D C 177.030 13.980 7.539 -REMARK 186 D CA 53.510 13.980 7.539 -REMARK 186 D CB 39.860 13.980 7.539 -REMARK 186 D N 117.242 13.980 7.539 -REMARK 225 T HN 8.620 14.187 7.539 -REMARK 225 T HA 4.570 14.187 7.539 -REMARK 225 T C 174.650 14.187 7.539 -REMARK 225 T CA 60.620 14.187 7.539 -REMARK 225 T CB 68.530 14.187 7.539 -REMARK 225 T N 110.132 14.187 7.539 -REMARK 226 H HN 8.680 12.117 7.539 -REMARK 226 H HA 4.500 12.117 7.539 -REMARK 226 H C 174.580 12.117 7.539 -REMARK 226 H CA 55.420 12.117 7.539 -REMARK 226 H CB 31.520 12.117 7.539 -REMARK 226 H CG 138.070 12.117 7.539 -REMARK 226 H N 121.612 12.117 7.539 -REMARK 227 E HN 8.730 12.357 7.539 -REMARK 227 E HA 4.340 12.357 7.539 -REMARK 227 E C 175.910 12.357 7.539 -REMARK 227 E CA 56.900 12.357 7.539 -REMARK 227 E CB 29.100 12.357 7.539 -REMARK 227 E CG 36.220 12.357 7.539 -REMARK 227 E N 122.412 12.357 7.539 -REMARK 280 Q HN 9.380 12.400 7.539 -REMARK 280 Q HA 3.780 12.400 7.539 -REMARK 280 Q C 174.730 12.400 7.539 -REMARK 280 Q CA 57.260 12.400 7.539 -REMARK 280 Q CB 26.540 12.400 7.539 -REMARK 280 Q CG 34.710 12.400 7.539 -REMARK 280 Q N 116.292 12.400 7.539 - -DATA SEQUENCE GSMEIPVIEP LFTKVTEDIP GAEGPVFDKN GDFYIVAPEV EVNGKPAGEI -DATA SEQUENCE LRIDLKTGKK TVICKPEVNG YGGIPAGCQC DRDANQLFVA DMRLGLLVVQ -DATA SEQUENCE TDGTFEEIAK KDSEGRRMQG CNDCAFDYEG NLWITAPAGE VAPADYTRSM -DATA SEQUENCE QEKFGSIYCF TTDGQMIQVD TAFQFPNGIA VRHMNDGRPY QLIVAETPTK -DATA SEQUENCE KLWSYDIKGP AKIENKKVWG HIPGTHEGGA DGMDFDEDNN LLVANWGSSH -DATA SEQUENCE IEVFGPDGGQ PKMRIRCPFE KPSNLHFKPQ TKTIFVTEHE NNAVWKFEWQ -DATA SEQUENCE RNGKKQYCET LKFGIF -DATA SEQUENCE RNGKKQYCET LKFGIF - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 M HN 8.540 - 3 M HA 4.480 - 3 M C 176.050 - 3 M CA 55.550 - 3 M CB 33.000 - 3 M CG 32.050 - 3 M N 122.662 - 4 E HN 8.400 - 4 E HA 4.290 - 4 E C 176.050 - 4 E CA 56.250 - 4 E CB 30.070 - 4 E CG 36.140 - 4 E N 123.232 - 7 V HN 8.170 - 7 V HA 5.160 - 7 V C 177.050 - 7 V CA 60.380 - 7 V CB 34.890 - 7 V N 121.482 - 8 I HN 8.980 - 8 I HA 4.780 - 8 I C 174.300 - 8 I CA 59.800 - 8 I CB 41.480 - 8 I N 123.132 - 10 P HA 4.620 - 10 P C 175.180 - 10 P CA 62.290 - 10 P CB 32.890 - 10 P CG 27.000 - 10 P N 136.382 - 11 L HN 8.210 - 11 L HA 4.540 - 11 L C 177.550 - 11 L CA 55.540 - 11 L CB 42.230 - 11 L CG 27.200 - 11 L N 120.562 - 12 F HN 9.330 - 12 F HA 5.420 - 12 F C 176.230 - 12 F CA 56.890 - 12 F CB 41.940 - 12 F N 129.772 - 13 T HN 9.410 - 13 T HA 4.820 - 13 T C 173.810 - 13 T CA 61.810 - 13 T CB 71.280 - 13 T N 118.062 - 14 K HN 9.170 - 14 K HA 3.520 - 14 K C 176.020 - 14 K CA 58.180 - 14 K CB 31.320 - 14 K CG 23.770 - 14 K N 132.222 - 15 V HN 9.320 - 15 V HA 4.020 - 15 V C 175.530 - 15 V CA 63.830 - 15 V CB 33.730 - 15 V N 127.442 - 16 T HN 7.520 - 16 T HA 4.570 - 16 T C 171.490 - 16 T CA 61.520 - 16 T CB 67.170 - 16 T N 111.302 - 17 E HN 8.120 - 17 E HA 4.920 - 17 E C 173.480 - 17 E CA 55.200 - 17 E CB 33.240 - 17 E CG 34.880 - 17 E N 120.442 - 18 D HN 8.540 - 18 D HA 4.370 - 18 D C 174.670 - 18 D CA 55.220 - 18 D CB 39.020 - 18 D N 117.952 - 19 I HN 8.420 - 19 I HA 4.410 - 19 I C 173.260 - 19 I CA 58.170 - 19 I CB 38.400 - 19 I N 118.882 - 20 P HA 3.820 - 20 P C 177.180 - 20 P CA 64.760 - 20 P CB 31.560 - 20 P N 139.472 - 21 G HN 8.220 - 21 G HA2 3.350 - 21 G C 173.490 - 21 G CA 46.700 - 21 G N 115.532 - 22 A HN 7.610 - 22 A HA 4.150 - 22 A C 176.310 - 22 A CA 54.770 - 22 A CB 19.870 - 22 A N 119.562 - 23 E HN 8.990 - 23 E HA 5.060 - 23 E C 177.210 - 23 E CA 56.860 - 23 E CB 36.120 - 23 E CG 32.800 - 23 E N 136.182 - 24 G HN 10.570 - 24 G HA2 3.800 - 24 G C 169.500 - 24 G CA 50.390 - 24 G N 106.152 - 25 P C 174.960 - 25 P N 134.732 - 26 V HN 7.080 - 26 V HA 3.520 - 26 V C 171.620 - 26 V CA 61.100 - 26 V CB 34.380 - 26 V N 110.832 - 27 F HN 6.300 - 27 F HA 6.200 - 27 F C 177.180 - 27 F CA 56.270 - 27 F CB 43.720 - 27 F N 121.562 - 28 D HN 9.330 - 28 D HA 5.510 - 28 D C 179.060 - 28 D CA 52.370 - 28 D CB 42.400 - 28 D N 123.012 - 29 K HN 8.510 - 29 K HA 4.140 - 29 K C 178.390 - 29 K CA 59.580 - 29 K CB 31.600 - 29 K CG 25.710 - 29 K N 117.392 - 31 G HN 8.180 - 31 G HA2 4.420 - 31 G C 174.620 - 31 G CA 45.810 - 31 G N 108.832 - 32 D HN 8.570 - 32 D HA 4.900 - 32 D C 173.900 - 32 D CA 55.030 - 32 D CB 41.620 - 32 D N 123.122 - 33 F HN 8.790 - 33 F HA 4.700 - 33 F C 172.590 - 33 F CA 55.160 - 33 F CB 42.290 - 33 F N 123.072 - 34 Y HN 8.210 - 34 Y HA 5.190 - 34 Y C 173.150 - 34 Y CA 54.890 - 34 Y CB 40.290 - 34 Y N 124.892 - 35 I HN 8.250 - 35 I HA 4.310 - 35 I C 174.170 - 35 I CA 57.950 - 35 I CB 42.190 - 35 I N 113.862 - 36 V HN 8.140 - 36 V HA 5.000 - 36 V C 173.340 - 36 V CA 58.840 - 36 V CB 33.620 - 36 V N 113.712 - 37 A HN 8.670 - 37 A HA 4.880 - 37 A C 175.150 - 37 A CA 48.000 - 37 A CB 21.330 - 37 A N 123.332 - 39 E HA 4.270 - 39 E C 175.490 - 39 E CA 55.850 - 39 E CB 29.340 - 39 E CG 37.130 - 40 V HN 6.580 - 40 V HA 3.710 - 40 V C 175.490 - 40 V CA 64.270 - 40 V CB 31.790 - 40 V N 120.752 - 41 E HN 8.560 - 41 E HA 4.940 - 41 E C 175.760 - 41 E CA 54.820 - 41 E CB 34.460 - 41 E CG 35.850 - 41 E N 128.822 - 45 K HN 7.720 - 45 K HA 4.920 - 45 K C 173.610 - 45 K CA 52.950 - 45 K CB 33.420 - 45 K CG 24.650 - 45 K N 121.102 - 46 P HA 4.190 - 46 P C 177.010 - 46 P CA 64.740 - 46 P CB 32.450 - 46 P CG 28.200 - 46 P N 133.602 - 47 A HN 8.210 - 47 A HA 4.620 - 47 A C 175.780 - 47 A CA 51.300 - 47 A CB 19.130 - 47 A N 129.422 - 48 G HN 8.400 - 48 G HA2 3.710 - 48 G C 172.870 - 48 G CA 46.890 - 48 G N 106.602 - 49 E HN 7.050 - 49 E HA 5.030 - 49 E C 174.500 - 49 E CA 54.450 - 49 E CB 35.350 - 49 E CG 35.870 - 49 E N 114.242 - 50 I HN 8.480 - 50 I HA 4.360 - 50 I C 174.650 - 50 I CA 61.730 - 50 I CB 38.770 - 50 I N 120.162 - 51 L HN 9.230 - 51 L HA 5.320 - 51 L C 174.810 - 51 L CA 54.360 - 51 L CB 45.630 - 51 L CG 26.990 - 51 L N 128.382 - 52 R HN 8.980 - 52 R HA 4.650 - 52 R C 175.510 - 52 R CA 54.390 - 52 R CB 33.890 - 52 R CG 27.480 - 52 R N 121.332 - 53 I HN 8.450 - 53 I HA 4.630 - 53 I C 175.410 - 53 I CA 57.210 - 53 I CB 38.800 - 53 I N 127.082 - 54 D HN 8.440 - 54 D HA 4.650 - 54 D C 177.060 - 54 D CA 53.580 - 54 D CB 42.170 - 54 D N 127.262 - 58 G HN 8.770 - 58 G HA2 4.370 - 58 G C 173.810 - 58 G CA 46.040 - 58 G N 113.072 - 59 K HN 7.740 - 59 K HA 4.190 - 59 K C 176.370 - 59 K CA 57.550 - 59 K CB 33.240 - 59 K CG 25.340 - 59 K N 120.832 - 60 K HN 8.680 - 60 K HA 4.940 - 60 K C 176.230 - 60 K CA 55.210 - 60 K CB 34.840 - 60 K CG 24.110 - 60 K N 124.982 - 61 T HN 8.950 - 61 T HA 4.470 - 61 T C 173.560 - 61 T CA 61.840 - 61 T CB 71.840 - 61 T N 119.952 - 62 V HN 9.090 - 62 V HA 3.960 - 62 V C 176.160 - 62 V CA 63.740 - 62 V CB 31.400 - 62 V N 128.802 - 63 I HN 9.000 - 63 I HA 4.440 - 63 I C 175.660 - 63 I CA 60.310 - 63 I CB 38.580 - 63 I N 126.272 - 64 C HN 7.490 - 64 C HA 4.520 - 64 C C 171.740 - 64 C CA 58.390 - 64 C CB 30.400 - 64 C N 117.392 - 65 K HN 8.750 - 65 K HA 5.000 - 65 K C 173.040 - 65 K CA 53.000 - 65 K CB 32.800 - 65 K CG 24.550 - 65 K N 131.392 - 66 P HA 3.150 - 66 P C 175.970 - 66 P CA 63.540 - 66 P CB 32.260 - 66 P CG 27.130 - 66 P N 134.392 - 67 E HN 6.910 - 67 E HA 5.020 - 67 E C 174.730 - 67 E CA 55.590 - 67 E CB 32.300 - 67 E CG 35.200 - 67 E N 121.252 - 68 V HN 8.500 - 68 V HA 4.310 - 68 V C 176.890 - 68 V CA 62.080 - 68 V CB 34.700 - 68 V N 123.542 - 69 N HN 9.710 - 69 N HA 4.460 - 69 N C 174.510 - 69 N CA 54.260 - 69 N CB 37.550 - 69 N N 128.842 - 70 G HN 8.790 - 70 G HA2 4.490 - 70 G HA3 4.010 - 70 G C 174.340 - 70 G CA 45.210 - 70 G N 103.352 - 71 Y HN 8.000 - 71 Y HA 4.320 - 71 Y C 174.810 - 71 Y CA 58.210 - 71 Y CB 37.600 - 71 Y N 122.162 - 72 G HN 8.520 - 72 G HA2 3.850 - 72 G C 173.030 - 72 G CA 44.290 - 72 G N 111.882 - 73 G HN 7.770 - 73 G HA2 3.740 - 73 G C 172.480 - 73 G CA 44.980 - 73 G N 105.942 - 74 I HN 9.750 - 74 I HA 4.320 - 74 I C 171.610 - 74 I CA 58.930 - 74 I CB 41.620 - 74 I N 118.562 - 75 P HA 4.240 - 75 P C 174.710 - 75 P CA 63.340 - 75 P CB 31.760 - 75 P CG 27.690 - 76 A HN 9.050 - 76 A HA 4.540 - 76 A C 175.510 - 76 A CA 53.550 - 76 A CB 23.090 - 76 A N 122.702 - 77 G HN 7.530 - 77 G HA2 4.270 - 77 G C 172.780 - 77 G CA 46.050 - 77 G N 103.952 - 78 C HN 8.110 - 78 C HA 5.950 - 78 C C 176.720 - 78 C CA 56.650 - 78 C CB 33.640 - 78 C N 116.702 - 79 Q HN 9.110 - 79 Q HA 4.980 - 79 Q C 174.310 - 79 Q CA 55.600 - 79 Q CB 37.530 - 79 Q N 119.822 - 80 C HN 8.910 - 80 C HA 5.310 - 80 C C 173.490 - 80 C CA 59.070 - 80 C CB 28.800 - 80 C N 122.182 - 81 D HN 9.020 - 81 D HA 4.890 - 81 D C 173.110 - 81 D CA 54.520 - 81 D CB 42.680 - 81 D CG 179.810 - 81 D N 129.902 - 82 R HN 7.950 - 82 R HA 4.060 - 82 R C 177.790 - 82 R CA 57.810 - 82 R CB 31.840 - 82 R CG 25.700 - 82 R N 118.192 - 83 D HN 8.090 - 83 D HA 4.400 - 83 D C 175.110 - 83 D CA 56.540 - 83 D CB 40.090 - 83 D N 118.312 - 84 A HN 7.500 - 84 A HA 4.400 - 84 A C 175.130 - 84 A CA 50.590 - 84 A CB 21.360 - 84 A N 120.662 - 85 N HN 8.780 - 85 N HA 4.780 - 85 N C 171.810 - 85 N CA 53.170 - 85 N CB 37.860 - 85 N N 120.402 - 86 Q HN 7.640 - 86 Q HA 4.680 - 86 Q C 172.370 - 86 Q CA 53.030 - 86 Q CB 28.680 - 86 Q CG 30.770 - 86 Q N 119.812 - 87 L HN 8.870 - 87 L HA 5.070 - 87 L C 175.770 - 87 L CA 53.230 - 87 L CB 43.950 - 87 L CG 26.750 - 87 L N 120.322 - 88 F HN 9.430 - 88 F HA 5.010 - 88 F C 174.940 - 88 F CA 57.960 - 88 F CB 40.570 - 88 F N 124.172 - 89 V HN 9.170 - 89 V HA 4.940 - 89 V C 174.550 - 89 V CA 60.200 - 89 V CB 35.730 - 89 V N 123.912 - 90 A HN 9.100 - 90 A HA 4.230 - 90 A C 173.320 - 90 A CA 50.940 - 90 A CB 18.710 - 90 A N 132.072 - 91 D HN 9.220 - 91 D HA 5.300 - 91 D C 178.970 - 91 D CA 53.640 - 91 D CB 47.670 - 91 D N 128.692 - 92 M HN 9.160 - 92 M HA 4.280 - 92 M C 176.840 - 92 M CA 57.370 - 92 M CB 33.970 - 92 M CG 32.770 - 92 M N 130.742 - 93 R HN 9.480 - 93 R HA 4.740 - 93 R C 176.950 - 93 R CA 54.260 - 93 R CB 31.970 - 93 R CG 25.650 - 93 R N 117.162 - 94 L HN 9.210 - 94 L HA 4.630 - 94 L C 178.120 - 94 L CA 53.880 - 94 L CB 43.500 - 94 L CG 27.200 - 94 L N 117.012 - 95 G HN 8.740 - 95 G HA2 4.220 - 95 G C 170.140 - 95 G CA 45.920 - 95 G N 111.182 - 96 L HN 8.340 - 96 L HA 5.070 - 96 L C 174.180 - 96 L CA 53.480 - 96 L CB 44.490 - 96 L CG 26.350 - 96 L N 127.872 - 97 L HN 9.290 - 97 L HA 5.220 - 97 L C 176.100 - 97 L CA 52.260 - 97 L CB 45.830 - 97 L CG 25.430 - 97 L N 127.292 - 98 V HN 8.550 - 98 V HA 4.740 - 98 V C 175.870 - 98 V CA 60.260 - 98 V CB 32.300 - 98 V N 119.722 - 99 V HN 9.660 - 99 V HA 4.580 - 99 V C 175.050 - 99 V CA 61.330 - 99 V CB 35.140 - 99 V N 132.542 - 100 Q HN 9.050 - 100 Q HA 4.670 - 100 Q C 178.710 - 100 Q CA 52.800 - 100 Q CB 29.120 - 100 Q CG 33.400 - 100 Q N 123.472 - 101 T HN 9.350 - 101 T HA 3.800 - 101 T C 175.100 - 101 T CA 65.120 - 101 T CB 68.020 - 101 T N 111.412 - 102 D HN 7.440 - 102 D HA 4.630 - 102 D C 177.550 - 102 D CA 53.370 - 102 D CB 40.060 - 102 D N 117.942 - 103 G HN 8.280 - 103 G HA2 4.640 - 103 G C 175.130 - 103 G CA 46.360 - 103 G N 109.192 - 104 T HN 8.150 - 104 T HA 4.360 - 104 T C 173.020 - 104 T CA 63.180 - 104 T CB 69.860 - 104 T N 116.322 - 105 F HN 8.170 - 105 F HA 5.850 - 105 F C 173.190 - 105 F CA 55.550 - 105 F CB 43.880 - 105 F N 117.502 - 106 E HN 8.470 - 106 E HA 4.440 - 106 E C 175.140 - 106 E CA 54.610 - 106 E CB 34.240 - 106 E CG 35.800 - 106 E N 117.952 - 108 I HN 8.420 - 108 I HA 4.010 - 108 I C 175.400 - 108 I CA 61.110 - 108 I CB 37.250 - 108 I N 125.772 - 117 R HN 8.670 - 117 R HA 4.130 - 117 R C 177.330 - 117 R CA 57.600 - 117 R CB 29.850 - 117 R CG 28.700 - 117 R N 121.922 - 118 M HN 8.140 - 118 M HA 4.360 - 118 M C 175.610 - 118 M CA 54.600 - 118 M CB 31.870 - 118 M CG 32.400 - 118 M N 123.422 - 119 Q HN 7.070 - 119 Q HA 4.610 - 119 Q C 175.860 - 119 Q CA 54.940 - 119 Q CB 33.270 - 119 Q CG 36.780 - 119 Q N 117.462 - 120 G HN 8.440 - 120 G HA2 4.300 - 120 G C 173.280 - 120 G CA 46.350 - 120 G N 103.942 - 121 C HN 7.550 - 121 C HA 5.350 - 121 C C 171.850 - 121 C CA 59.270 - 121 C CB 31.820 - 122 N HN 8.610 - 122 N HA 4.790 - 122 N C 172.760 - 122 N CA 54.110 - 122 N CB 44.260 - 122 N N 117.342 - 123 D HN 7.860 - 123 D HA 5.030 - 123 D C 173.490 - 123 D CA 51.550 - 123 D CB 45.190 - 123 D N 117.372 - 124 C HN 9.410 - 124 C HA 5.800 - 124 C C 172.210 - 124 C CA 54.290 - 124 C CB 30.730 - 124 C N 112.142 - 125 A HN 9.310 - 125 A HA 4.820 - 125 A C 176.940 - 125 A CA 51.110 - 125 A CB 22.240 - 125 A N 121.112 - 126 F HN 8.880 - 126 F HA 5.450 - 126 F C 178.950 - 126 F CA 59.410 - 126 F CB 41.480 - 126 F N 124.532 - 127 D HN 9.200 - 127 D HA 5.210 - 127 D C 178.910 - 127 D CA 51.940 - 127 D CB 45.300 - 127 D N 119.242 - 128 Y HN 11.410 - 128 Y HA 4.850 - 128 Y C 178.500 - 128 Y CA 56.150 - 128 Y CB 35.810 - 128 Y N 119.492 - 129 E HN 8.730 - 129 E HA 4.470 - 129 E C 177.050 - 129 E CA 56.490 - 129 E CB 29.900 - 129 E CG 36.900 - 129 E N 119.222 - 130 G HN 7.960 - 130 G HA2 4.080 - 130 G C 174.930 - 130 G CA 44.750 - 130 G N 108.362 - 131 N HN 8.440 - 131 N HA 4.480 - 131 N C 172.600 - 131 N CA 53.670 - 131 N CB 38.520 - 131 N N 121.602 - 132 L HN 8.480 - 132 L HA 4.380 - 132 L C 173.430 - 132 L CA 53.430 - 132 L CB 44.090 - 132 L CG 27.210 - 132 L N 125.662 - 133 W HN 8.750 - 133 W HA 5.050 - 133 W C 177.000 - 133 W CA 56.240 - 133 W CB 29.340 - 133 W CG 110.600 - 133 W N 132.192 - 134 I HN 9.330 - 134 I HA 4.910 - 134 I C 176.130 - 134 I CA 61.080 - 134 I CB 44.660 - 134 I N 124.272 - 135 T HN 9.090 - 135 T HA 4.450 - 135 T C 174.830 - 135 T CA 60.760 - 135 T CB 70.700 - 135 T N 116.452 - 136 A HN 8.680 - 136 A HA 5.600 - 136 A C 174.130 - 136 A CA 49.710 - 136 A CB 21.680 - 136 A N 123.552 - 137 P HA 4.340 - 137 P C 177.670 - 137 P CA 62.780 - 137 P CB 31.170 - 137 P CG 27.400 - 137 P N 131.622 - 138 A HN 7.310 - 138 A HA 5.240 - 138 A C 175.770 - 138 A CA 51.210 - 138 A CB 21.570 - 138 A N 125.422 - 139 G HN 7.750 - 139 G HA2 3.730 - 139 G C 172.750 - 139 G CA 44.250 - 139 G N 104.522 - 140 E HN 8.180 - 140 E HA 4.300 - 140 E C 176.740 - 140 E CA 57.500 - 140 E CB 30.780 - 140 E CG 36.880 - 140 E N 119.712 - 141 V HN 7.750 - 141 V HA 4.050 - 141 V C 176.540 - 141 V CA 61.280 - 141 V CB 33.860 - 141 V N 113.432 - 142 A HN 8.470 - 142 A HA 3.980 - 142 A CA 51.600 - 142 A CB 16.700 - 142 A N 123.332 - 143 P HA 3.220 - 143 P C 175.720 - 143 P CA 63.480 - 143 P CB 34.020 - 143 P CG 24.270 - 143 P N 133.062 - 144 A HN 8.150 - 144 A HA 4.170 - 144 A C 177.770 - 144 A CA 53.340 - 144 A CB 19.150 - 144 A N 130.232 - 145 D HN 8.680 - 145 D HA 4.530 - 145 D C 176.930 - 145 D CA 55.190 - 145 D CB 40.470 - 145 D N 122.972 - 146 Y HN 9.030 - 146 Y HA 4.970 - 146 Y C 175.180 - 146 Y CA 56.710 - 146 Y CB 38.340 - 146 Y N 125.072 - 147 T HN 8.430 - 147 T HA 4.530 - 147 T C 172.470 - 147 T CA 59.950 - 147 T CB 71.780 - 147 T N 123.562 - 148 R HN 8.610 - 148 R HA 4.930 - 148 R C 177.180 - 148 R CA 55.230 - 148 R CB 35.430 - 148 R CG 26.990 - 148 R N 117.732 - 149 S HN 7.950 - 149 S HA 3.920 - 149 S C 172.590 - 149 S CA 58.960 - 149 S CB 61.890 - 149 S N 118.632 - 150 M HA 4.420 - 150 M C 177.250 - 150 M CA 56.980 - 150 M CB 32.000 - 150 M CG 32.730 - 151 Q HN 8.640 - 151 Q HA 4.470 - 151 Q C 175.150 - 151 Q CA 56.560 - 151 Q CB 31.100 - 151 Q CG 34.240 - 151 Q N 115.762 - 152 E HN 7.910 - 152 E HA 4.450 - 152 E C 175.580 - 152 E CA 55.090 - 152 E CB 32.300 - 152 E CG 36.650 - 152 E N 119.832 - 153 K HN 8.390 - 153 K HA 4.060 - 153 K C 175.960 - 153 K CA 55.700 - 153 K CB 30.250 - 153 K CG 25.150 - 153 K N 121.102 - 154 F HN 7.060 - 154 F HA 5.250 - 154 F C 175.190 - 154 F CA 55.780 - 154 F CB 38.470 - 154 F N 117.852 - 155 G N 112.830 - 155 G HA2 4.310 - 155 G C 173.600 - 155 G CA 46.140 - 155 G HN 9.972 - 156 S HN 8.670 - 156 S HA 5.310 - 156 S C 169.950 - 156 S CA 57.180 - 156 S CB 66.490 - 156 S N 119.472 - 157 I HN 7.950 - 157 I HA 4.840 - 157 I C 175.520 - 157 I CA 58.680 - 157 I CB 40.300 - 157 I N 119.382 - 158 Y HN 9.510 - 158 Y HA 5.640 - 158 Y C 174.830 - 158 Y CA 56.350 - 158 Y CB 44.930 - 158 Y N 123.682 - 159 C HN 9.450 - 159 C HA 4.800 - 159 C C 172.650 - 159 C CA 57.250 - 159 C CB 31.340 - 159 C N 121.022 - 160 F HN 9.620 - 160 F HA 5.960 - 160 F C 176.700 - 160 F CA 55.090 - 160 F CB 39.840 - 160 F N 132.102 - 161 T HN 8.810 - 161 T HA 4.630 - 161 T C 177.350 - 161 T CA 61.330 - 161 T CB 71.260 - 161 T N 119.732 - 162 T HN 7.920 - 162 T HA 4.010 - 162 T C 175.800 - 162 T CA 64.310 - 162 T CB 68.710 - 162 T N 110.952 - 163 D HN 7.700 - 163 D HA 4.690 - 163 D C 176.330 - 163 D CA 53.450 - 163 D CB 40.000 - 163 D N 117.342 - 164 G HN 7.920 - 164 G HA2 3.910 - 164 G C 174.490 - 164 G CA 46.490 - 164 G N 109.532 - 165 Q HN 7.160 - 165 Q HA 4.500 - 165 Q C 173.520 - 165 Q CA 54.680 - 165 Q CB 30.970 - 165 Q CG 34.220 - 165 Q N 118.562 - 166 M HN 8.990 - 166 M HA 5.380 - 166 M C 173.400 - 166 M CA 53.510 - 166 M CB 31.860 - 166 M CG 33.510 - 166 M N 124.122 - 167 I HN 8.970 - 167 I HA 4.560 - 167 I C 176.310 - 167 I CA 60.120 - 167 I CB 40.660 - 167 I N 129.292 - 168 Q HN 9.850 - 168 Q HA 4.260 - 168 Q C 175.780 - 168 Q CA 56.750 - 168 Q CB 30.330 - 168 Q CG 35.910 - 168 Q N 130.922 - 169 V HN 8.720 - 169 V HA 4.450 - 169 V C 175.670 - 169 V CA 61.970 - 169 V CB 32.000 - 169 V N 123.222 - 170 D HN 7.690 - 170 D HA 4.840 - 170 D C 174.510 - 170 D CA 53.770 - 170 D CB 42.420 - 170 D CG 180.580 - 170 D N 115.952 - 171 T HN 8.780 - 171 T HA 5.070 - 171 T C 172.240 - 171 T CA 60.130 - 171 T CB 69.690 - 171 T N 113.952 - 172 A HN 8.290 - 172 A HA 3.980 - 172 A C 176.610 - 172 A CA 53.040 - 172 A CB 16.530 - 172 A N 118.192 - 173 F HN 8.610 - 173 F HA 4.300 - 173 F C 175.100 - 173 F CA 57.940 - 173 F CB 42.790 - 173 F N 116.922 - 174 Q HN 10.300 - 174 Q HA 4.650 - 174 Q C 172.710 - 174 Q CA 54.220 - 174 Q CB 28.480 - 174 Q CG 34.250 - 174 Q N 128.952 - 175 F HN 7.390 - 175 F HA 3.510 - 175 F C 172.100 - 175 F CA 59.730 - 175 F CB 39.500 - 175 F N 120.642 - 176 P HA 5.280 - 176 P C 177.140 - 176 P CA 62.380 - 176 P CB 30.570 - 176 P CG 24.300 - 176 P N 135.072 - 177 N HN 8.400 - 177 N HA 4.760 - 177 N C 173.880 - 177 N CA 52.300 - 177 N CB 40.120 - 177 N N 120.562 - 178 G HN 7.200 - 178 G HA2 4.480 - 178 G C 170.580 - 178 G CA 47.090 - 178 G N 107.162 - 179 I HN 8.540 - 179 I HA 5.300 - 179 I C 172.230 - 179 I CA 59.040 - 179 I CB 40.400 - 179 I N 119.032 - 180 A HN 8.750 - 180 A HA 4.460 - 180 A C 174.030 - 180 A CA 51.320 - 180 A CB 23.500 - 180 A N 126.592 - 181 V HN 8.670 - 181 V HA 4.470 - 181 V C 173.960 - 181 V CA 60.570 - 181 V CB 34.320 - 181 V N 119.372 - 182 R HN 9.230 - 182 R HA 4.020 - 182 R C 175.630 - 182 R CA 53.950 - 182 R CB 32.870 - 182 R CG 27.210 - 182 R N 128.452 - 183 H HN 9.530 - 183 H HA 5.110 - 183 H C 177.060 - 183 H CA 57.080 - 183 H CB 32.040 - 183 H CG 128.250 - 183 H N 128.042 - 184 M HN 8.930 - 184 M HA 4.540 - 184 M C 178.840 - 184 M CA 54.990 - 184 M CB 33.650 - 184 M N 120.892 - 187 G HN 8.140 - 187 G HA2 4.500 - 187 G C 174.280 - 187 G CA 45.220 - 187 G N 108.462 - 188 R HN 7.990 - 188 R C 175.960 - 188 R CA 55.240 - 188 R CB 30.990 - 188 R CG 27.120 - 188 R N 122.512 - 189 P HA 4.140 - 189 P C 175.860 - 189 P CA 63.940 - 189 P CB 32.400 - 189 P CG 27.690 - 189 P N 140.742 - 190 Y HN 8.750 - 190 Y HA 5.250 - 190 Y C 175.100 - 190 Y CA 57.850 - 190 Y CB 41.860 - 190 Y N 122.502 - 191 Q HN 7.690 - 191 Q HA 5.290 - 191 Q C 172.380 - 191 Q CA 54.170 - 191 Q CB 34.570 - 191 Q N 120.182 - 192 L HN 8.750 - 192 L HA 4.570 - 192 L C 174.270 - 192 L CA 52.750 - 192 L CB 45.620 - 192 L CG 25.690 - 192 L N 127.622 - 193 I HN 8.810 - 193 I HA 4.980 - 193 I C 174.550 - 193 I CA 58.600 - 193 I CB 38.700 - 193 I N 126.832 - 194 V HN 9.220 - 194 V HA 4.520 - 194 V C 175.620 - 194 V CA 60.570 - 194 V CB 36.650 - 194 V N 124.112 - 195 A HN 8.760 - 195 A HA 4.570 - 195 A C 175.450 - 195 A CA 51.500 - 195 A CB 20.920 - 195 A N 130.132 - 196 E HN 8.410 - 196 E HA 4.840 - 196 E C 176.690 - 196 E CA 55.070 - 196 E CB 32.470 - 196 E CG 40.190 - 196 E N 126.252 - 197 T HN 8.410 - 197 T C 175.000 - 197 T CA 71.150 - 197 T CB 67.230 - 197 T N 120.872 - 198 P HA 4.660 - 198 P C 178.100 - 198 P CA 65.520 - 198 P CB 31.370 - 198 P CG 29.100 - 199 T HN 6.950 - 199 T HA 4.370 - 199 T C 175.290 - 199 T CA 61.620 - 199 T CB 68.880 - 199 T N 106.992 - 200 K HN 7.810 - 200 K HA 4.430 - 200 K C 176.130 - 200 K CA 56.840 - 200 K CB 27.870 - 200 K CG 24.430 - 200 K N 111.742 - 201 K HN 7.380 - 201 K HA 4.830 - 201 K C 175.780 - 201 K CA 55.720 - 201 K CB 37.470 - 201 K CG 25.200 - 201 K N 117.482 - 202 L HN 7.920 - 202 L HA 5.010 - 202 L C 175.980 - 202 L CA 53.440 - 202 L CB 44.000 - 202 L CG 26.920 - 202 L N 118.462 - 203 W HN 9.710 - 203 W HA 5.090 - 203 W C 174.490 - 203 W CA 56.360 - 203 W CB 31.450 - 203 W CG 112.320 - 203 W N 127.082 - 204 S HN 9.820 - 204 S HA 6.020 - 204 S C 172.460 - 204 S CA 56.190 - 204 S CB 67.810 - 204 S N 115.412 - 205 Y HN 8.580 - 205 Y HA 4.660 - 205 Y C 176.810 - 205 Y CA 56.280 - 205 Y CB 42.900 - 205 Y N 113.862 - 206 D HN 9.050 - 206 D HA 4.900 - 206 D C 176.030 - 206 D CA 54.080 - 206 D CB 41.050 - 206 D N 121.782 - 207 I HN 7.770 - 207 I HA 4.250 - 207 I C 176.620 - 207 I CA 62.040 - 207 I CB 39.350 - 207 I N 123.192 - 208 K HN 9.050 - 208 K HA 4.650 - 208 K C 176.170 - 208 K CA 53.880 - 208 K CB 32.140 - 208 K CG 23.510 - 208 K N 127.682 - 209 G HN 8.060 - 209 G HA2 4.240 - 209 G HA3 4.160 - 209 G C 169.910 - 209 G CA 44.740 - 209 G N 110.142 - 210 P HA 4.090 - 210 P C 176.970 - 210 P CA 63.950 - 210 P CB 30.840 - 210 P CG 28.040 - 210 P N 136.622 - 211 A HN 6.900 - 211 A HA 3.380 - 211 A C 174.270 - 211 A CA 53.410 - 211 A CB 18.750 - 211 A N 123.312 - 212 K HN 8.150 - 212 K HA 4.800 - 212 K C 174.440 - 212 K CA 55.440 - 212 K CB 33.570 - 212 K CG 24.110 - 212 K N 121.012 - 213 I HN 8.530 - 213 I HA 5.440 - 213 I C 175.560 - 213 I CA 58.280 - 213 I CB 41.650 - 213 I N 118.672 - 214 E HN 8.700 - 214 E HA 4.920 - 214 E C 174.840 - 214 E CA 54.590 - 214 E CB 34.350 - 214 E CG 35.610 - 214 E N 118.632 - 215 N HN 9.050 - 215 N HA 4.370 - 215 N C 173.150 - 215 N CA 53.610 - 215 N CB 36.580 - 215 N CG 178.310 - 215 N N 117.802 - 216 K HN 7.980 - 216 K HA 4.370 - 216 K C 178.430 - 216 K CA 56.860 - 216 K CB 33.720 - 216 K CG 24.960 - 216 K N 120.732 - 217 K HN 9.300 - 217 K HA 4.830 - 217 K C 174.810 - 217 K CA 55.320 - 217 K CB 36.050 - 217 K CG 23.360 - 217 K N 127.282 - 218 V HN 8.510 - 218 V HA 3.180 - 218 V C 174.920 - 218 V CA 64.650 - 218 V CB 30.640 - 218 V N 122.832 - 219 W HN 9.360 - 219 W HA 4.290 - 219 W C 176.250 - 219 W CA 59.310 - 219 W CB 32.010 - 219 W CG 109.920 - 219 W N 133.382 - 220 G HN 7.950 - 220 G HA2 2.960 - 220 G C 169.740 - 220 G CA 44.890 - 220 G N 104.012 - 221 H HN 8.030 - 221 H HA 4.950 - 221 H C 174.390 - 221 H CA 55.220 - 221 H CB 32.770 - 221 H CG 134.410 - 221 H N 119.232 - 222 I HN 8.310 - 222 I HA 4.620 - 222 I C 173.480 - 222 I CA 54.500 - 222 I CB 36.530 - 222 I N 125.582 - 223 P HA 4.480 - 223 P C 176.880 - 223 P CA 63.500 - 223 P CB 33.120 - 223 P CG 27.190 - 223 P N 138.282 - 224 G HN 8.090 - 224 G HA2 5.040 - 224 G C 175.180 - 224 G CA 44.900 - 224 G N 107.102 - 228 G HN 8.280 - 228 G HA2 5.520 - 228 G C 172.520 - 228 G CA 43.940 - 228 G N 114.682 - 229 G HN 8.500 - 229 G HA2 5.050 - 229 G C 172.310 - 229 G CA 44.130 - 229 G N 106.272 - 230 A HN 8.400 - 230 A HA 4.600 - 230 A C 175.300 - 230 A CA 53.180 - 230 A CB 21.370 - 230 A N 120.762 - 231 D HN 8.870 - 231 D HA 4.840 - 231 D C 176.100 - 231 D CA 53.710 - 231 D CB 41.860 - 231 D N 128.112 - 232 G HN 8.950 - 232 G HA2 4.130 - 232 G C 172.950 - 232 G CA 45.550 - 232 G N 107.182 - 233 M HN 8.670 - 233 M HA 6.000 - 233 M C 176.330 - 233 M CA 54.840 - 233 M CB 38.310 - 233 M CG 30.650 - 233 M N 114.002 - 234 D HN 8.740 - 234 D HA 4.900 - 234 D C 174.810 - 234 D CA 55.440 - 234 D CB 48.530 - 234 D N 121.322 - 235 F HN 9.210 - 235 F HA 5.750 - 235 F C 177.770 - 235 F CA 58.370 - 235 F CB 41.410 - 235 F N 117.482 - 236 D HN 9.450 - 236 D HA 4.700 - 236 D C 179.540 - 236 D CA 52.120 - 236 D CB 42.440 - 236 D N 120.512 - 237 E HN 8.670 - 237 E HA 3.880 - 237 E C 176.430 - 237 E CA 58.890 - 237 E CB 29.010 - 237 E CG 35.120 - 237 E N 115.142 - 238 D HN 8.140 - 238 D HA 5.010 - 238 D C 175.750 - 238 D CA 53.750 - 238 D CB 40.870 - 238 D N 122.162 - 239 N HN 8.680 - 239 N HA 4.370 - 239 N C 174.980 - 239 N CA 55.790 - 239 N CB 36.290 - 239 N N 112.722 - 240 N HN 8.440 - 240 N HA 5.360 - 240 N C 174.810 - 240 N CA 53.860 - 240 N CB 38.370 - 240 N N 115.042 - 241 L HN 9.470 - 241 L HA 4.380 - 241 L C 174.870 - 241 L CA 53.940 - 241 L CB 44.820 - 241 L CG 28.400 - 241 L N 127.682 - 242 L HN 9.030 - 242 L HA 5.250 - 242 L C 176.340 - 242 L CA 56.100 - 242 L CB 42.920 - 242 L N 131.062 - 243 V HN 9.180 - 243 V HA 4.740 - 243 V C 176.090 - 243 V CA 59.950 - 243 V CB 36.140 - 243 V N 120.522 - 244 A HN 9.250 - 244 A HA 4.050 - 244 A C 174.640 - 244 A CA 53.410 - 244 A CB 18.010 - 244 A N 131.752 - 245 N HN 8.010 - 245 N HA 5.120 - 245 N C 176.510 - 245 N CA 51.140 - 245 N CB 37.830 - 245 N N 125.282 - 246 W HN 8.600 - 246 W HA 4.170 - 246 W C 177.810 - 246 W CA 62.290 - 246 W CB 32.050 - 246 W N 132.232 - 247 G HN 7.300 - 247 G HA2 4.910 - 247 G C 174.350 - 247 G CA 46.320 - 247 G N 115.372 - 248 S HN 8.050 - 248 S HA 4.010 - 248 S C 178.040 - 248 S CA 59.270 - 248 S CB 68.010 - 248 S N 114.352 - 249 S HN 8.060 - 249 S HA 4.510 - 249 S C 171.210 - 249 S CA 60.000 - 249 S CB 61.650 - 249 S N 113.712 - 250 H HN 8.790 - 250 H HA 5.610 - 250 H C 174.390 - 250 H CA 55.950 - 250 H CB 31.990 - 250 H CG 130.000 - 250 H N 116.782 - 251 I HN 8.810 - 251 I HA 4.540 - 251 I C 175.410 - 251 I CA 59.850 - 251 I CB 40.980 - 251 I N 120.062 - 252 E HN 9.420 - 252 E HA 5.160 - 252 E C 176.710 - 252 E CA 54.060 - 252 E CB 31.720 - 252 E CG 33.740 - 252 E N 125.992 - 253 V HN 8.190 - 253 V HA 5.000 - 253 V C 175.530 - 253 V CA 61.290 - 253 V CB 32.870 - 253 V N 120.292 - 254 F HN 9.970 - 254 F HA 4.730 - 254 F C 177.750 - 254 F CA 57.470 - 254 F CB 43.150 - 254 F N 126.932 - 255 G HN 9.330 - 255 G HA2 4.060 - 255 G C 173.570 - 255 G CA 44.870 - 255 G N 108.942 - 256 P HA 4.880 - 256 P C 176.620 - 256 P CA 65.400 - 256 P CB 32.230 - 256 P CG 27.290 - 256 P N 132.682 - 257 D HN 8.470 - 257 D HA 4.930 - 257 D C 177.190 - 257 D CA 53.680 - 257 D CB 41.010 - 257 D N 113.272 - 258 G HN 7.870 - 258 G HA2 5.780 - 258 G C 174.460 - 258 G CA 43.920 - 258 G N 111.202 - 259 G HN 8.790 - 259 G HA2 4.290 - 259 G C 173.000 - 259 G CA 46.150 - 259 G N 113.562 - 260 Q HN 8.250 - 260 Q HA 4.970 - 260 Q C 173.410 - 260 Q CA 53.040 - 260 Q CB 28.780 - 260 Q N 125.442 - 261 P HA 3.360 - 261 P C 175.220 - 261 P CA 63.850 - 261 P CB 31.340 - 261 P CG 27.210 - 261 P N 135.672 - 262 K HN 9.130 - 262 K HA 4.460 - 262 K C 176.670 - 262 K CA 55.760 - 262 K CB 33.660 - 262 K CG 24.200 - 262 K N 120.162 - 263 M HN 8.030 - 263 M HA 4.860 - 263 M C 172.340 - 263 M CA 55.070 - 263 M CB 36.950 - 263 M CG 31.420 - 263 M N 117.612 - 264 R HN 8.870 - 264 R HA 5.240 - 264 R C 174.420 - 264 R CA 54.060 - 264 R CB 35.310 - 264 R CG 25.030 - 264 R N 118.912 - 265 I HN 9.630 - 265 I HA 4.570 - 265 I C 175.400 - 265 I CA 59.820 - 265 I CB 39.980 - 265 I N 123.002 - 266 R HN 8.950 - 266 R HA 3.690 - 266 R C 174.820 - 266 R CA 56.320 - 266 R CB 30.350 - 266 R CG 26.900 - 266 R N 129.192 - 267 C HN 8.150 - 267 C HA 3.520 - 267 C C 173.580 - 267 C CA 54.670 - 267 C CB 27.920 - 267 C N 124.742 - 268 P HA 4.190 - 268 P C 173.300 - 268 P CA 62.050 - 268 P CB 28.500 - 268 P CG 25.250 - 269 F HN 5.750 - 269 F HA 4.660 - 269 F C 176.470 - 269 F CA 53.100 - 269 F CB 40.650 - 269 F N 114.542 - 270 E HN 9.170 - 270 E HA 4.440 - 270 E C 179.340 - 270 E CA 58.000 - 270 E CB 32.710 - 270 E CG 36.630 - 270 E N 114.772 - 271 K HN 6.090 - 271 K HA 3.920 - 271 K C 171.450 - 271 K CA 54.490 - 271 K CB 34.540 - 271 K N 113.012 - 273 S HA 5.260 - 273 S C 172.550 - 273 S CA 56.500 - 273 S CB 64.960 - 274 N HN 7.870 - 274 N HA 4.980 - 274 N C 173.000 - 274 N CA 50.790 - 274 N CB 42.110 - 274 N N 117.022 - 275 L HN 9.910 - 275 L HA 6.400 - 275 L C 177.470 - 275 L CA 53.930 - 275 L CB 45.400 - 275 L CG 26.630 - 275 L N 116.082 - 276 H HN 9.770 - 276 H HA 4.860 - 276 H C 174.300 - 276 H CA 57.860 - 276 H CB 37.100 - 276 H CG 139.680 - 276 H N 126.502 - 277 F HN 9.190 - 277 F HA 5.270 - 277 F C 177.310 - 277 F CA 58.210 - 277 F CB 39.830 - 277 F N 125.702 - 278 K HN 8.900 - 278 K C 175.640 - 278 K CA 53.920 - 278 K CB 32.570 - 278 K N 125.682 - 279 P HA 4.220 - 279 P C 175.930 - 279 P CA 64.080 - 279 P CB 32.340 - 279 P CG 27.570 - 279 P N 144.712 - 281 T HN 7.890 - 281 T HA 4.980 - 281 T C 172.910 - 281 T CA 60.620 - 281 T CB 73.380 - 281 T N 109.182 - 282 K HN 7.900 - 282 K HA 4.840 - 282 K C 175.720 - 282 K CA 55.290 - 282 K CB 32.610 - 282 K CG 24.890 - 282 K N 116.002 - 283 T HN 8.760 - 283 T HA 4.210 - 283 T C 172.990 - 283 T CA 63.740 - 283 T CB 69.360 - 283 T N 119.022 - 284 I HN 8.670 - 284 I HA 4.010 - 284 I C 174.910 - 284 I CA 60.740 - 284 I CB 38.050 - 284 I N 127.322 - 285 F HN 9.090 - 285 F HA 5.330 - 285 F C 175.800 - 285 F CA 56.820 - 285 F CB 41.370 - 285 F N 125.902 - 286 V HN 9.850 - 286 V HA 5.490 - 286 V C 175.460 - 286 V CA 59.840 - 286 V CB 36.850 - 286 V N 122.522 - 287 T HN 9.280 - 287 T HA 5.350 - 287 T C 174.380 - 287 T CA 59.620 - 287 T CB 69.560 - 287 T N 117.962 - 288 E HN 8.650 - 288 E HA 5.050 - 288 E C 177.650 - 288 E CA 55.370 - 288 E CB 32.770 - 288 E CG 37.850 - 288 E N 116.192 - 289 H HN 7.950 - 289 H HA 5.040 - 289 H C 175.900 - 289 H CA 53.860 - 289 H CB 33.680 - 289 H CG 139.830 - 289 H N 118.892 - 290 E HN 9.430 - 290 E HA 4.390 - 290 E C 177.580 - 290 E CA 59.090 - 290 E CB 30.290 - 290 E CG 35.900 - 290 E N 125.912 - 291 N HN 10.750 - 291 N HA 4.960 - 291 N C 175.700 - 291 N CA 52.100 - 291 N CB 38.770 - 291 N N 115.372 - 292 N HN 7.020 - 292 N HA 4.960 - 292 N C 172.850 - 292 N CA 55.030 - 292 N CB 36.330 - 292 N N 117.002 - 293 A HN 7.630 - 293 A HA 4.950 - 293 A C 175.010 - 293 A CA 50.770 - 293 A CB 23.860 - 293 A N 118.422 - 294 V HN 7.930 - 294 V HA 5.370 - 294 V C 174.380 - 294 V CA 60.060 - 294 V CB 34.880 - 294 V N 116.552 - 295 W HN 9.770 - 295 W HA 5.620 - 295 W C 174.310 - 295 W CA 55.750 - 295 W CB 34.710 - 295 W CG 109.940 - 295 W N 128.962 - 296 K HN 9.540 - 296 K HA 6.000 - 296 K C 174.700 - 296 K CA 54.030 - 296 K CB 35.270 - 296 K CG 23.470 - 296 K N 117.732 - 297 F HN 8.760 - 297 F HA 4.760 - 297 F C 171.180 - 297 F CA 55.780 - 297 F CB 41.260 - 297 F N 118.612 - 298 E HN 8.870 - 298 E HA 4.640 - 298 E C 176.140 - 298 E CA 55.060 - 298 E CB 31.070 - 298 E CG 36.280 - 298 E N 119.282 - 299 W HN 9.350 - 299 W HA 5.490 - 299 W C 173.410 - 299 W CA 52.470 - 299 W CB 32.100 - 299 W CG 112.670 - 299 W N 126.972 - 300 Q HN 5.470 - 300 Q HA 3.800 - 300 Q C 175.290 - 300 Q CA 56.170 - 300 Q CB 29.510 - 300 Q N 118.662 - 301 R HN 7.120 - 301 R HA 4.460 - 301 R C 172.870 - 301 R CA 53.610 - 301 R CB 31.370 - 301 R CG 24.730 - 301 R N 114.182 - 302 N HN 8.210 - 302 N HA 4.820 - 302 N C 174.880 - 302 N CA 52.670 - 302 N CB 38.610 - 302 N N 115.882 - 303 G HN 8.010 - 303 G C 173.660 - 303 G CA 43.130 - 303 G N 109.862 - 304 K HN 7.350 - 304 K HA 4.220 - 304 K C 179.210 - 304 K CA 54.380 - 304 K CB 32.100 - 304 K CG 23.330 - 304 K N 121.452 - 305 K HN 9.100 - 305 K HA 4.160 - 305 K C 179.420 - 305 K CA 59.020 - 305 K CB 32.270 - 305 K CG 26.240 - 305 K N 131.172 - 306 Q HN 9.160 - 306 Q HA 4.890 - 306 Q C 177.250 - 306 Q CA 55.570 - 306 Q CB 31.200 - 306 Q CG 36.100 - 306 Q N 126.622 - 307 Y HN 10.240 - 307 Y HA 4.370 - 307 Y C 179.230 - 307 Y CA 60.900 - 307 Y CB 39.270 - 307 Y N 125.222 - 308 C HN 9.670 - 308 C HA 3.740 - 308 C C 174.310 - 308 C CA 59.510 - 308 C CB 26.990 - 308 C N 116.012 - 309 E HN 7.960 - 309 E HA 4.450 - 309 E C 177.100 - 309 E CA 56.700 - 309 E CB 32.630 - 309 E CG 38.960 - 309 E N 121.962 - 310 T HN 7.600 - 310 T HA 4.200 - 310 T C 173.210 - 310 T CA 61.600 - 310 T CB 71.420 - 310 T N 111.082 - 311 L HN 7.980 - 311 L HA 4.360 - 311 L C 176.860 - 311 L CA 54.220 - 311 L CB 43.660 - 311 L CG 26.960 - 311 L N 120.632 - 312 K HN 8.300 - 312 K HA 4.080 - 312 K C 176.060 - 312 K CA 56.860 - 312 K CB 33.500 - 312 K CG 24.750 - 312 K N 123.582 - 313 F HN 8.370 - 313 F HA 4.660 - 313 F C 175.210 - 313 F CA 57.780 - 313 F CB 39.640 - 313 F N 123.422 - 314 G HN 8.200 - 314 G HA2 3.890 - 314 G HA3 3.740 - 314 G C 172.970 - 314 G CA 45.440 - 314 G N 111.562 - 315 I HN 7.740 - 315 I HA 4.060 - 315 I C 175.020 - 315 I CA 62.390 - 315 I CB 38.670 - 315 I N 119.042 - 316 F HN 7.760 - 316 F HA 4.430 - 316 F C 180.420 - 316 F CA 59.070 - 316 F CB 39.720 - 316 F N 128.732 - -S2 -3 0.363463357039 M -4 0.455673870459 E -7 0.870013660127 V -8 0.865896175329 I -10 0.80746176532 P -11 0.796317174408 L -12 0.828811142661 F -13 0.845936940428 T -14 0.866592730707 K -15 0.859986530433 V -16 0.855912170679 T -17 0.835387984399 E -18 0.810017212055 D -19 0.798442863385 I -20 0.8076616078 P -21 0.840543107135 G -22 0.876887537448 A -23 0.909654737316 E -24 0.92895632809 G -25 0.93508964985 P -26 0.934474695852 V -27 0.928530837051 F -28 0.907888931969 D -29 0.868231996798 K -31 0.821035032175 G -32 0.843715720084 D -33 0.876882768832 F -34 0.905734388616 Y -35 0.913820399755 I -36 0.908320142512 V -37 0.861904255129 A -39 0.779646022564 E -40 0.789874009591 V -41 0.809565499986 E -45 0.789730747929 K -46 0.780657506111 P -47 0.810474790834 A -48 0.823990709607 G -49 0.858137002301 E -50 0.853698532287 I -51 0.873399878277 L -52 0.864940545407 R -53 0.861981614018 I -54 0.824515814313 D -58 0.716939083874 G -59 0.716942638982 K -60 0.746354316647 K -61 0.750671273869 T -62 0.760058873588 V -63 0.775890941418 I -64 0.815560692443 C -65 0.853298561476 K -66 0.860466257372 P -67 0.842630521985 E -68 0.810073657154 V -69 0.788977320007 N -70 0.761371461426 G -71 0.734454857927 Y -72 0.725483349664 G -73 0.73856111172 G -74 0.780404796819 I -75 0.805782407343 P -76 0.843435341341 A -77 0.865645963041 G -78 0.890454430408 C -79 0.880961304697 Q -80 0.861385766604 C -81 0.84644868739 D -82 0.845054712684 R -83 0.851138128489 D -84 0.860884417786 A -85 0.870104676677 N -86 0.878963136784 Q -87 0.880280667173 L -88 0.878623453409 F -89 0.889627766107 V -90 0.893474870055 A -91 0.896252388078 D -92 0.871435051701 M -93 0.859192854075 R -94 0.85822548503 L -95 0.881099190061 G -96 0.898259700735 L -97 0.902651393958 L -98 0.891714520397 V -99 0.886467109602 V -100 0.876546926257 Q -101 0.864310692341 T -102 0.833369962546 D -103 0.837962301938 G -104 0.849186262776 T -105 0.875502019275 F -106 0.817867038675 E -108 0.683679513399 I -117 0.705966377843 R -118 0.738556873153 M -119 0.796469650661 Q -120 0.829689553593 G -121 0.858927423606 C -122 0.87336868884 N -123 0.893946259526 D -124 0.914031246141 C -125 0.915695185485 A -126 0.918274299857 F -127 0.903533549594 D -128 0.869368222355 Y -129 0.789896597691 E -130 0.765929747562 G -131 0.776707332896 N -132 0.838044741972 L -133 0.852148361283 W -134 0.856550648852 I -135 0.840921293593 T -136 0.85308761362 A -137 0.842422319104 P -138 0.845062242606 A -139 0.797809779194 G -140 0.775916294909 E -141 0.778744519912 V -142 0.804709783417 A -143 0.827180070243 P -144 0.815260413551 A -145 0.831060190788 D -146 0.844268434877 Y -147 0.866548163719 T -148 0.853182933735 R -149 0.818373510149 S -150 0.758367447784 M -151 0.709072394233 Q -152 0.715118212739 E -153 0.756937746639 K -154 0.835542063299 F -155 0.871807260697 G -156 0.904510162334 S -157 0.900928306915 I -158 0.907092051793 Y -159 0.898947819741 C -160 0.900016105838 F -161 0.860692870025 T -162 0.806659220234 T -163 0.764313965956 D -164 0.77914327328 G -165 0.825721658455 Q -166 0.865512208215 M -167 0.835618385784 I -168 0.79331642503 Q -169 0.783183966483 V -170 0.804927673199 D -171 0.828284196743 T -172 0.83018241491 A -173 0.844539531934 F -174 0.873012680298 Q -175 0.886178066776 F -176 0.87291360771 P -177 0.868508044901 N -178 0.881131434322 G -179 0.900427375845 I -180 0.891160506272 A -181 0.881400085245 V -182 0.865494333587 R -183 0.85467275366 H -184 0.807071308134 M -187 0.730080919592 G -188 0.747001194233 R -189 0.782761125382 P -190 0.84516347221 Y -191 0.897778986872 Q -192 0.90843523166 L -193 0.897111809151 I -194 0.864794956922 V -195 0.869078603371 A -196 0.881090755779 E -197 0.907733065231 T -198 0.862165847482 P -199 0.829161728215 T -200 0.817493297214 K -201 0.848288536489 K -202 0.885122417069 L -203 0.904007695837 W -204 0.911874028168 S -205 0.858119552883 Y -206 0.794217017387 D -207 0.745007254789 I -208 0.741905868848 K -209 0.771870682653 G -210 0.811530221127 P -211 0.859771650465 A -212 0.883867641804 K -213 0.895143713857 I -214 0.861217269087 E -215 0.835784722182 N -216 0.823601442113 K -217 0.846350999389 K -218 0.873242491686 V -219 0.878228850952 W -220 0.876435743017 G -221 0.83535620299 H -222 0.823386627635 I -223 0.799151528635 P -224 0.831199042712 G -228 0.918001398919 G -229 0.886492219577 G -230 0.832598888609 A -231 0.816401511422 D -232 0.823341645488 G -233 0.867412406975 M -234 0.878095595039 D -235 0.884896758182 F -236 0.864792687561 D -237 0.848893765611 E -238 0.823118489219 D -239 0.823857881366 N -240 0.835347699522 N -241 0.862235244998 L -242 0.873607802314 L -243 0.874434438528 V -244 0.875958537131 A -245 0.885024138791 N -246 0.895112818949 W -247 0.889785526914 G -248 0.87152910274 S -249 0.850681504606 S -250 0.842852556221 H -251 0.844040733823 I -252 0.850220606154 E -253 0.840059223259 V -254 0.826635576071 F -255 0.811346743437 G -256 0.829243537733 P -257 0.849963903495 D -258 0.875420641874 G -259 0.865473276916 G -260 0.84597216708 Q -261 0.837884019415 P -262 0.846521824278 K -263 0.872101956171 M -264 0.880738991338 R -265 0.879483089114 I -266 0.87733350757 R -267 0.887810575323 C -268 0.90074945087 P -269 0.908680561514 F -270 0.908176202192 E -271 0.909731439034 K -273 0.916538273768 S -274 0.91991332611 N -275 0.92320583278 L -276 0.899110955246 H -277 0.85572096029 F -278 0.809231394773 K -279 0.796439526554 P -281 0.845366502671 T -282 0.845214410237 K -283 0.823847756301 T -284 0.827844099253 I -285 0.855499091997 F -286 0.897157803965 V -287 0.899259897945 T -288 0.88517806322 E -289 0.86232274432 H -290 0.85511618846 E -291 0.862747304555 N -292 0.885438136515 N -293 0.908831019459 A -294 0.926458409453 V -295 0.934037880554 W -296 0.930722813866 K -297 0.922065691211 F -298 0.908443921442 E -299 0.908550377109 W -300 0.885995980522 Q -301 0.863030790859 R -302 0.816068332364 N -303 0.815766048886 G -304 0.828793301124 K -305 0.869435232807 K -306 0.881319604912 Q -307 0.873561429114 Y -308 0.832204770054 C -309 0.762078016703 E -310 0.696314425023 T -311 0.618023745201 L -312 0.532388090734 K -313 0.489759212156 F -314 0.537941037518 G -315 0.655767985486 I -316 0.767765897569 F - -pH -6.50 diff --git a/train_model/shifts/5623.tab b/train_model/shifts/5623.tab deleted file mode 100644 index 6def44b..0000000 --- a/train_model/shifts/5623.tab +++ /dev/null @@ -1,628 +0,0 @@ - -DATA SEQUENCE MGQTVTTPLS LTLGHWKDVE RIAHNQSVDV KKRRWVTFCS AEWPTFNVGW -DATA SEQUENCE PRDGTFNRDL ITQVKIKVFS PGPHGHPDQV PYIVTWEALA FDPPPWVKPF -DATA SEQUENCE VHPKPPPPLP PSAPSLPLEP PRSTPPRSSL Y - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 4 T N 118.754 - 4 T HN 8.441 - 4 T CA 62.055 - 4 T HA 4.410 - 4 T C 177.852 - 4 T CB 69.696 - 5 V N 125.005 - 5 V HN 8.373 - 5 V CA 62.055 - 5 V HA 4.270 - 5 V C 177.529 - 5 V CB 32.894 - 6 T N 123.004 - 6 T HN 8.523 - 6 T CA 62.537 - 6 T HA 4.352 - 6 T C 175.143 - 6 T CB 69.696 - 7 T N 118.254 - 7 T HN 8.610 - 7 T CA 58.624 - 7 T HA 4.864 - 7 T C 174.111 - 7 T CB 69.852 - 8 P CA 66.421 - 8 P HA 4.130 - 8 P C 179.786 - 8 P CB 31.239 - 9 L N 117.254 - 9 L HN 8.630 - 9 L CA 58.468 - 9 L HA 4.597 - 9 L C 180.688 - 9 L CB 41.159 - 10 S N 119.504 - 10 S HN 8.630 - 10 S CA 62.367 - 10 S HA 4.155 - 10 S C 179.721 - 10 S CB 62.211 - 11 L N 127.005 - 11 L HN 9.051 - 11 L CA 58.306 - 11 L HA 4.387 - 11 L C 181.656 - 11 L CB 42.874 - 12 T N 111.253 - 12 T HN 8.630 - 12 T CA 65.797 - 12 T HA 4.083 - 12 T C 177.787 - 12 T CB 69.384 - 13 L N 121.004 - 13 L HN 7.952 - 13 L CA 57.688 - 13 L HA 4.282 - 13 L C 182.107 - 13 L CB 41.159 - 14 G N 108.503 - 14 G HN 8.233 - 14 G CA 45.525 - 14 G HA2 3.968 - 14 G HA3 3.771 - 14 G C 175.594 - 15 H N 120.754 - 15 H HN 7.295 - 15 H CA 54.102 - 15 H HA 4.490 - 15 H C 176.626 - 15 H CB 26.231 - 16 W N 122.754 - 16 W HN 7.060 - 16 W CA 60.184 - 16 W HA 4.165 - 16 W C 177.915 - 16 W CB 29.748 - 17 K N 116.004 - 17 K HN 8.350 - 17 K CA 58.936 - 17 K HA 3.968 - 17 K C 181.204 - 17 K CB 31.389 - 18 D N 120.004 - 18 D HN 7.461 - 18 D CA 56.909 - 18 D HA 4.621 - 18 D C 179.458 - 18 D CB 41.783 - 19 V N 122.754 - 19 V HN 7.391 - 19 V CA 67.357 - 19 V HA 3.031 - 19 V C 178.496 - 19 V CB 29.983 - 20 E N 117.504 - 20 E HN 7.812 - 20 E CA 59.248 - 20 E HA 3.195 - 20 E C 179.915 - 20 E CB 30.061 - 21 R N 120.004 - 21 R HN 7.204 - 21 R CA 59.248 - 21 R HA 3.954 - 21 R C 179.850 - 21 R CB 29.904 - 22 I N 123.254 - 22 I HN 8.000 - 22 I CA 65.174 - 22 I HA 3.639 - 22 I C 180.301 - 22 I CB 37.884 - 23 A N 124.755 - 23 A HN 8.558 - 23 A CA 55.349 - 23 A HA 3.908 - 23 A C 182.236 - 23 A CB 18.884 - 24 H N 118.504 - 24 H HN 8.457 - 24 H CA 57.844 - 24 H HA 4.691 - 24 H C 181.269 - 24 H CB 27.709 - 25 N N 123.004 - 25 N HN 8.532 - 25 N CA 55.349 - 25 N HA 4.632 - 25 N C 178.173 - 25 N CB 37.728 - 26 Q N 119.254 - 26 Q HN 7.929 - 26 Q CA 53.790 - 26 Q HA 4.516 - 26 Q C 176.045 - 26 Q CB 28.029 - 27 S N 111.253 - 27 S HN 8.046 - 27 S CA 59.092 - 27 S HA 4.071 - 27 S C 175.465 - 27 S CB 61.275 - 28 V N 112.503 - 28 V HN 7.906 - 28 V CA 58.624 - 28 V HA 4.843 - 28 V C 174.820 - 28 V CB 35.389 - 29 D N 119.254 - 29 D HN 7.906 - 29 D CA 53.322 - 29 D HA 5.007 - 29 D C 176.432 - 29 D CB 44.590 - 30 V N 114.003 - 30 V HN 7.906 - 30 V CA 58.780 - 30 V HA 4.504 - 30 V C 175.530 - 30 V CB 36.481 - 31 K N 120.754 - 31 K HN 8.672 - 31 K CA 53.946 - 31 K HA 5.007 - 31 K C 179.076 - 31 K CB 34.765 - 32 K N 127.755 - 32 K HN 8.911 - 32 K CA 60.654 - 32 K HA 2.996 - 32 K C 179.399 - 32 K CB 32.484 - 33 R N 117.504 - 33 R HN 8.657 - 33 R CA 59.404 - 33 R HA 3.931 - 33 R C 177.206 - 33 R CB 29.400 - 34 R N 118.254 - 34 R HN 6.654 - 34 R CA 57.844 - 34 R HA 3.428 - 34 R C 177.198 - 34 R CB 28.967 - 35 W N 122.504 - 35 W HN 8.453 - 35 W CA 60.651 - 35 W HA 4.410 - 35 W C 181.269 - 35 W CB 29.827 - 36 V N 118.504 - 36 V HN 7.890 - 36 V CA 66.889 - 36 V HA 3.639 - 36 V C 180.044 - 36 V CB 32.249 - 37 T N 120.254 - 37 T HN 8.125 - 37 T CA 66.733 - 37 T HA 3.721 - 37 T C 178.883 - 37 T CB 68.136 - 38 F N 121.504 - 38 F HN 8.688 - 38 F CA 57.844 - 38 F HA 3.943 - 38 F C 176.690 - 38 F CB 34.921 - 39 C N 114.503 - 39 C HN 6.807 - 39 C CA 61.831 - 39 C HA 3.721 - 39 C C 174.820 - 39 C CB 27.169 - 40 S N 106.252 - 40 S HN 8.234 - 40 S CA 59.404 - 40 S HA 5.042 - 40 S C 175.981 - 40 S CB 65.641 - 41 A N 123.754 - 41 A HN 8.052 - 41 A CA 52.854 - 41 A HA 4.703 - 41 A C 179.721 - 41 A CB 20.682 - 42 E N 118.504 - 42 E HN 7.374 - 42 E CA 58.312 - 42 E HA 4.387 - 42 E C 179.141 - 42 E CB 30.686 - 43 W N 124.005 - 43 W HN 8.591 - 43 W CA 58.312 - 43 W HA 3.360 - 43 W C 178.947 - 43 W CB 26.106 - 44 P CA 66.889 - 44 P HA 4.831 - 44 P C 179.528 - 44 P CB 31.858 - 45 T N 107.002 - 45 T HN 7.655 - 45 T CA 63.302 - 45 T HA 4.516 - 45 T C 177.077 - 45 T CB 70.008 - 46 F N 120.504 - 46 F HN 7.749 - 46 F CA 55.349 - 46 F HA 4.796 - 46 F C 177.013 - 46 F CB 37.572 - 47 N N 115.003 - 47 N HN 7.984 - 47 N CA 54.258 - 47 N HA 4.726 - 47 N C 176.561 - 47 N CB 36.637 - 48 V N 109.003 - 48 V HN 8.514 - 48 V CA 59.404 - 48 V HA 4.714 - 48 V C 177.013 - 48 V CB 32.327 - 49 G N 110.003 - 49 G HN 8.093 - 49 G CA 45.213 - 49 G HA2 4.153 - 49 G HA3 3.557 - 49 G C 176.045 - 50 W N 123.754 - 50 W HN 8.177 - 50 W CA 55.349 - 50 W HA 4.317 - 50 W C 175.401 - 50 W CB 27.951 - 51 P CA 61.119 - 51 P HA 4.516 - 51 P C 178.883 - 51 P CB 31.702 - 52 R N 121.004 - 52 R HN 8.594 - 52 R CA 58.312 - 52 R HA 4.469 - 52 R C 177.787 - 52 R CB 29.826 - 53 D N 115.253 - 53 D HN 7.561 - 53 D CA 53.790 - 53 D HA 4.761 - 53 D C 176.626 - 53 D CB 41.159 - 54 G N 106.002 - 54 G HN 7.718 - 54 G CA 44.434 - 54 G HA2 3.802 - 54 G HA3 2.879 - 54 G C 170.306 - 55 T N 110.753 - 55 T HN 5.544 - 55 T CA 60.028 - 55 T HA 4.013 - 55 T C 169.790 - 55 T CB 67.201 - 56 F N 119.504 - 56 F HN 8.187 - 56 F CA 55.817 - 56 F HA 5.205 - 56 F C 176.239 - 56 F CB 39.132 - 57 N N 122.504 - 57 N HN 8.720 - 57 N CA 54.102 - 57 N HA 4.480 - 57 N C 177.787 - 57 N CB 39.288 - 58 R N 128.755 - 58 R HN 8.923 - 58 R CA 59.716 - 58 R HA 3.841 - 58 R C 179.657 - 58 R CB 30.061 - 59 D N 121.004 - 59 D HN 8.282 - 59 D CA 57.533 - 59 D HA 4.504 - 59 D C 180.237 - 59 D CB 39.911 - 60 L N 122.004 - 60 L HN 7.687 - 60 L CA 57.688 - 60 L HA 4.153 - 60 L C 181.011 - 60 L CB 42.095 - 61 I N 120.754 - 61 I HN 8.030 - 61 I CA 65.485 - 61 I HA 3.686 - 61 I C 179.334 - 61 I CB 38.196 - 62 T N 117.254 - 62 T HN 8.281 - 62 T CA 67.045 - 62 T HA 3.767 - 62 T C 176.755 - 62 T CB 68.448 - 63 Q N 119.004 - 63 Q HN 7.750 - 63 Q CA 58.936 - 63 Q HA 3.966 - 63 Q C 181.011 - 63 Q CB 28.341 - 64 V N 120.504 - 64 V HN 7.593 - 64 V CA 67.201 - 64 V HA 3.300 - 64 V C 178.560 - 64 V CB 30.921 - 65 K N 122.754 - 65 K HN 8.610 - 65 K CA 61.275 - 65 K HA 3.557 - 65 K C 179.205 - 65 K CB 32.894 - 66 I N 118.504 - 66 I HN 8.328 - 66 I CA 65.018 - 66 I HA 3.604 - 66 I C 180.753 - 66 I CB 38.352 - 67 K N 119.004 - 67 K HN 6.965 - 67 K CA 58.156 - 67 K HA 3.966 - 67 K C 181.333 - 67 K CB 32.015 - 68 V N 121.004 - 68 V HN 8.688 - 68 V CA 67.045 - 68 V HA 3.545 - 68 V C 179.141 - 68 V CB 32.107 - 69 F N 118.504 - 69 F HN 8.657 - 69 F CA 59.248 - 69 F HA 4.155 - 69 F C 176.368 - 69 F CB 38.508 - 70 S N 118.504 - 70 S HN 7.092 - 70 S CA 58.156 - 70 S HA 4.551 - 70 S C 173.530 - 70 S CB 63.614 - 71 P N 138.582 - 71 P CA 62.834 - 71 P HA 4.489 - 71 P C 179.076 - 71 P CB 32.015 - 74 H N 116.504 - 74 H HN 8.032 - 74 H CA 55.349 - 74 H HA 4.609 - 74 H C 174.627 - 74 H CB 29.514 - 75 G N 106.752 - 75 G HN 7.133 - 75 G CA 44.278 - 75 G HA2 4.247 - 75 G HA3 4.060 - 75 G C 174.627 - 76 H N 113.253 - 76 H HN 8.297 - 76 H CA 52.231 - 76 H HA 5.229 - 76 H C 173.982 - 76 H CB 30.764 - 77 P CA 65.485 - 77 P HA 4.282 - 77 P C 180.301 - 77 P CB 31.624 - 78 D N 115.753 - 78 D HN 9.142 - 78 D CA 55.349 - 78 D HA 4.516 - 78 D C 178.947 - 78 D CB 38.976 - 79 Q N 118.254 - 79 Q HN 8.078 - 79 Q CA 55.817 - 79 Q HA 4.340 - 79 Q C 179.205 - 79 Q CB 29.357 - 80 V N 124.505 - 80 V HN 7.483 - 80 V CA 68.292 - 80 V HA 3.639 - 80 V C 175.401 - 80 V CB 29.904 - 81 P CA 65.953 - 81 P HA 4.013 - 81 P C 177.980 - 81 P CB 32.426 - 82 Y N 114.753 - 82 Y HN 7.186 - 82 Y CA 61.275 - 82 Y HA 4.317 - 82 Y C 179.399 - 82 Y CB 37.884 - 83 I N 120.754 - 83 I HN 8.281 - 83 I CA 59.870 - 83 I HA 4.744 - 83 I C 177.980 - 83 I CB 37.260 - 84 V N 121.754 - 84 V HN 8.334 - 84 V CA 65.797 - 84 V HA 4.060 - 84 V C 180.044 - 84 V CB 31.624 - 85 T N 121.004 - 85 T HN 7.514 - 85 T CA 68.760 - 85 T HA 3.989 - 85 T C 177.915 - 85 T CB 67.201 - 86 W N 123.504 - 86 W HN 8.453 - 86 W CA 63.770 - 86 W HA 4.469 - 86 W C 179.657 - 86 W CB 28.885 - 87 E N 117.504 - 87 E HN 8.578 - 87 E CA 60.339 - 87 E HA 4.060 - 87 E C 178.818 - 87 E CB 30.139 - 88 A N 122.754 - 88 A HN 7.911 - 88 A CA 55.193 - 88 A HA 4.200 - 88 A C 182.172 - 88 A CB 18.024 - 89 L N 119.004 - 89 L HN 8.156 - 89 L CA 57.688 - 89 L HA 3.838 - 89 L C 177.529 - 89 L CB 42.562 - 90 A N 116.004 - 90 A HN 7.765 - 90 A CA 53.634 - 90 A HA 4.141 - 90 A C 181.075 - 90 A CB 20.526 - 91 F N 118.504 - 91 F HN 8.766 - 91 F CA 59.716 - 91 F HA 4.315 - 91 F C 177.529 - 91 F CB 39.288 - 92 D N 119.004 - 92 D HN 7.568 - 92 D CA 50.983 - 92 D HA 4.901 - 92 D C 173.466 - 92 D CB 40.223 - 93 P N 138.674 - 93 P CA 60.963 - 93 P HA 4.901 - 95 P N 135.216 - 95 P CA 65.832 - 95 P HA 4.061 - 95 P C 178.367 - 95 P CB 31.937 - 96 W N 109.503 - 96 W HN 6.310 - 96 W CA 54.102 - 96 W HA 4.480 - 96 W C 177.787 - 96 W CB 27.403 - -S2 -4 0.703069014524 T -5 0.717617549968 V -6 0.760896538871 T -7 0.818848561378 T -8 0.875784652655 P -9 0.901414172667 L -10 0.908663649418 S -11 0.901498560415 L -12 0.882342059753 T -13 0.857137347071 L -14 0.836281061538 G -15 0.848363178289 H -16 0.874006482499 W -17 0.909799628715 K -18 0.925568242625 D -19 0.935206167784 V -20 0.936452461008 E -21 0.929540020136 R -22 0.923707239952 I -23 0.913342280418 A -24 0.89523946833 H -25 0.859589507986 N -26 0.849322352446 Q -27 0.85290413927 S -28 0.881373808412 V -29 0.889059676244 D -30 0.905494317945 V -31 0.912832020648 K -32 0.922796333166 K -33 0.91383840318 R -34 0.912152028261 R -35 0.91534880816 W -36 0.921011913404 V -37 0.920609240967 T -38 0.907292345549 F -39 0.897550387978 C -40 0.882800313289 S -41 0.889607144074 A -42 0.901448837714 E -43 0.919076656923 W -44 0.90764013181 P -45 0.879776356199 T -46 0.863767524604 F -47 0.856356547973 N -48 0.857833540831 V -49 0.836747174572 G -50 0.825245825889 W -51 0.816311827883 P -52 0.834577308265 R -53 0.859528308078 D -54 0.889043255397 G -55 0.891943318845 T -56 0.884183291844 F -57 0.883817952972 N -58 0.897471740967 R -59 0.908789737941 D -60 0.907859511954 L -61 0.909405295507 I -62 0.91579038425 T -63 0.925274374865 Q -64 0.92904325593 V -65 0.929705224826 K -66 0.929094596909 I -67 0.922048093909 K -68 0.901370771836 V -69 0.855185190388 F -70 0.794911839336 S -71 0.743126726985 P -74 0.679334925854 H -75 0.748188084249 G -76 0.814011326219 H -77 0.855321346676 P -78 0.880026222971 D -79 0.888190712403 Q -80 0.907277527055 V -81 0.901643028285 P -82 0.900271273682 Y -83 0.898333798393 I -84 0.910648576193 V -85 0.923352618379 T -86 0.92301297574 W -87 0.908455490372 E -88 0.887568114571 A -89 0.865261916884 L -90 0.843836869591 A -91 0.817381220816 F -92 0.80740484872 D -93 0.825342380288 P -95 0.89993037288 P -96 0.911298517075 W - -pH -5.50 diff --git a/train_model/shifts/5627.tab b/train_model/shifts/5627.tab deleted file mode 100644 index 3da952d..0000000 --- a/train_model/shifts/5627.tab +++ /dev/null @@ -1,1868 +0,0 @@ -REMARK 134 D N 122.200 47.423 26.599 -REMARK 134 D HN 8.490 47.423 26.599 -REMARK 134 D C 175.566 47.423 26.599 -REMARK 134 D CA 54.530 47.423 26.599 -REMARK 134 D CB 44.440 47.423 26.599 -REMARK 134 D HA 4.748 47.423 26.599 -REMARK 135 E N 124.700 50.260 26.599 -REMARK 135 E HN 8.990 50.260 26.599 -REMARK 135 E C 176.516 50.260 26.599 -REMARK 135 E CA 57.450 50.260 26.599 -REMARK 135 E CB 28.670 50.260 26.599 -REMARK 135 E HA 4.008 50.260 26.599 -REMARK 136 G N 109.800 45.283 26.599 -REMARK 136 G HN 8.750 45.283 26.599 -REMARK 136 G C 174.186 45.283 26.599 -REMARK 136 G CA 45.920 45.283 26.599 -REMARK 136 G HA2 3.720 45.283 26.599 -REMARK 136 G HA3 4.100 45.283 26.599 -REMARK 209 D N 115.600 43.093 26.599 -REMARK 209 D HN 8.740 43.093 26.599 -REMARK 209 D C 174.796 43.093 26.599 -REMARK 209 D CA 53.560 43.093 26.599 -REMARK 209 D CB 42.490 43.093 26.599 -REMARK 209 D HA 4.928 43.093 26.599 -REMARK 265 K N 117.600 45.220 26.599 -REMARK 265 K HN 7.480 45.220 26.599 -REMARK 265 K C 178.296 45.220 26.599 -REMARK 265 K CA 58.690 45.220 26.599 -REMARK 265 K CB 32.810 45.220 26.599 -REMARK 265 K HA 4.168 45.220 26.599 -REMARK 266 K N 118.300 53.297 26.599 -REMARK 266 K HN 7.740 53.297 26.599 -REMARK 266 K C 177.346 53.297 26.599 -REMARK 266 K CA 56.920 53.297 26.599 -REMARK 266 K CB 32.580 53.297 26.599 -REMARK 266 K HA 4.308 53.297 26.599 -REMARK 267 Q N 119.100 60.983 26.599 -REMARK 267 Q HN 7.730 60.983 26.599 -REMARK 267 Q C 176.046 60.983 26.599 -REMARK 267 Q CA 56.690 60.983 26.599 -REMARK 267 Q CB 29.380 60.983 26.599 -REMARK 267 Q HA 4.378 60.983 26.599 -REMARK 268 K N 121.900 62.750 26.599 -REMARK 268 K HN 8.080 62.750 26.599 -REMARK 268 K C 176.876 62.750 26.599 -REMARK 268 K CA 56.940 62.750 26.599 -REMARK 268 K CB 32.810 62.750 26.599 -REMARK 268 K HA 4.218 62.750 26.599 - -DATA SEQUENCE MGLEKTVKEK LSFEGVGIHT GEYSKLIIHP EKEGTGIRFF KNGVYIPARH -DATA SEQUENCE EFVVHTNHST DLGFKGQRIK TVEHILSVLH LLEITNVTIE VIGNEIPILD -DATA SEQUENCE GSGWEFYEAI RKNILNQNRE IDYFVVEEPI IVEDEGRLIK AEPSDTLEVT -DATA SEQUENCE YEGEFKNFLG RQKFTFVEGN EEEIVLARTF CFDWEIEHIK KVGLGKGGSL -DATA SEQUENCE KNTLVLGKDK VYNPEGLRYE NEPVRHKVFD LIGDLYLLGS PVKGKFYSFR -DATA SEQUENCE GGHSLNVKLV KELAKKQKLT RDLPHLPSVQ AL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 L N 122.558 - 3 L HN 8.480 - 3 L CA 54.200 - 3 L CB 42.600 - 3 L HA 4.528 - 4 E N 121.058 - 4 E HN 8.850 - 4 E C 174.566 - 4 E CA 58.810 - 4 E CB 30.560 - 4 E HA 3.878 - 5 K N 116.458 - 5 K HN 7.550 - 5 K C 176.206 - 5 K CA 55.520 - 5 K CB 39.380 - 5 K HA 5.298 - 6 T N 117.458 - 6 T HN 8.520 - 6 T C 174.336 - 6 T CA 58.560 - 6 T CB 72.370 - 6 T HA 4.808 - 7 V N 111.858 - 7 V HN 8.150 - 7 V C 176.776 - 7 V CA 58.540 - 7 V CB 34.290 - 7 V HA 5.438 - 8 K N 118.458 - 8 K HN 8.520 - 8 K C 175.656 - 8 K CA 58.390 - 8 K CB 34.220 - 8 K HA 4.008 - 9 E N 114.558 - 9 E HN 7.460 - 9 E C 173.316 - 9 E CA 53.410 - 9 E CB 33.160 - 9 E HA 4.508 - 10 K N 117.658 - 10 K HN 8.040 - 10 K C 176.876 - 10 K CA 56.730 - 10 K CB 33.060 - 10 K HA 4.848 - 11 L N 123.258 - 11 L HN 7.760 - 11 L C 175.426 - 11 L CA 53.420 - 11 L CB 46.090 - 11 L HA 4.708 - 12 S N 116.458 - 12 S HN 8.050 - 12 S C 172.906 - 12 S CA 56.710 - 12 S CB 66.390 - 12 S HA 5.628 - 13 F N 119.458 - 13 F HN 8.690 - 13 F C 174.256 - 13 F CA 56.710 - 13 F CB 44.040 - 13 F HA 4.948 - 14 E N 118.658 - 14 E HN 8.800 - 14 E C 173.866 - 14 E CA 54.830 - 14 E CB 33.600 - 14 E HA 5.388 - 15 G N 106.458 - 15 G HN 8.090 - 15 G C 171.836 - 15 G CA 45.210 - 15 G HA2 3.830 - 15 G HA3 4.450 - 16 V N 118.658 - 16 V HN 8.320 - 16 V C 176.676 - 16 V CA 60.570 - 16 V CB 34.060 - 16 V HA 4.648 - 17 G N 112.058 - 17 G HN 8.200 - 17 G C 175.026 - 17 G CA 44.390 - 17 G HA2 3.440 - 17 G HA3 4.100 - 18 I N 128.158 - 18 I HN 8.780 - 18 I C 175.186 - 18 I CA 64.920 - 18 I CB 36.960 - 18 I HA 3.458 - 19 H N 124.758 - 19 H HN 9.760 - 19 H C 179.806 - 19 H CA 59.320 - 19 H CB 31.940 - 19 H HA 5.188 - 20 T N 113.358 - 20 T HN 10.600 - 20 T C 178.076 - 20 T CA 63.740 - 20 T CB 71.190 - 20 T HA 4.148 - 21 G N 109.958 - 21 G HN 7.690 - 21 G C 172.696 - 21 G CA 46.040 - 21 G HA2 3.270 - 21 G HA3 3.570 - 22 E N 118.458 - 22 E HN 7.420 - 22 E C 176.516 - 22 E CA 54.460 - 22 E CB 32.650 - 22 E HA 4.528 - 23 Y N 125.258 - 23 Y HN 8.750 - 23 Y C 175.576 - 23 Y CA 59.520 - 23 Y CB 38.960 - 23 Y HA 4.458 - 24 S N 124.058 - 24 S HN 8.260 - 24 S C 171.366 - 24 S CA 56.930 - 24 S CB 67.340 - 24 S HA 5.098 - 25 K N 121.858 - 25 K HN 8.160 - 25 K C 173.936 - 25 K CA 54.710 - 25 K CB 36.330 - 25 K HA 5.118 - 26 L N 123.758 - 26 L HN 9.260 - 26 L C 176.276 - 26 L CA 52.720 - 26 L CB 47.030 - 26 L HA 5.788 - 27 I N 124.258 - 27 I HN 9.230 - 27 I C 175.036 - 27 I CA 60.920 - 27 I CB 41.410 - 27 I HA 4.888 - 28 I N 127.958 - 28 I HN 9.460 - 28 I C 174.176 - 28 I CA 61.030 - 28 I CB 38.140 - 28 I HA 4.578 - 29 H N 126.258 - 29 H HN 9.360 - 29 H C 176.436 - 29 H CA 53.770 - 29 H CB 32.640 - 29 H HA 4.918 - 30 P C 176.436 - 30 P CA 62.360 - 30 P HA 4.658 - 31 E N 119.358 - 31 E HN 7.760 - 31 E C 175.426 - 31 E CA 53.740 - 31 E CB 35.610 - 31 E HA 4.898 - 32 K N 118.658 - 32 K HN 7.970 - 32 K C 176.286 - 32 K CA 55.880 - 32 K CB 34.250 - 32 K HA 4.118 - 33 E N 122.058 - 33 E HN 9.120 - 33 E C 177.536 - 33 E CA 58.120 - 33 E CB 29.390 - 33 E HA 4.058 - 34 G N 110.858 - 34 G HN 9.430 - 34 G C 174.746 - 34 G CA 45.690 - 34 G HA2 3.870 - 34 G HA3 3.870 - 35 T N 118.358 - 35 T HN 7.610 - 35 T C 175.896 - 35 T CA 66.080 - 35 T CB 69.540 - 35 T HA 3.918 - 36 G N 110.858 - 36 G HN 8.630 - 36 G C 172.996 - 36 G CA 44.280 - 36 G HA2 4.080 - 36 G HA3 4.080 - 37 I N 117.158 - 37 I HN 8.010 - 37 I C 176.756 - 37 I CA 58.810 - 37 I CB 35.780 - 37 I HA 4.548 - 38 R N 124.058 - 38 R HN 7.910 - 38 R C 174.026 - 38 R CA 53.880 - 38 R CB 33.350 - 38 R HA 4.898 - 39 F N 121.558 - 39 F HN 9.060 - 39 F C 175.346 - 39 F CA 56.460 - 39 F CB 41.790 - 39 F HA 5.428 - 40 F N 124.058 - 40 F HN 8.880 - 40 F C 173.236 - 40 F CA 55.750 - 40 F CB 43.120 - 40 F HA 5.428 - 41 K N 127.958 - 41 K HN 8.300 - 41 K C 175.186 - 41 K CA 54.950 - 41 K CB 36.550 - 41 K HA 4.668 - 42 N N 124.558 - 42 N HN 9.060 - 42 N C 174.566 - 42 N CA 54.010 - 42 N CB 37.100 - 42 N HA 4.288 - 43 G N 100.858 - 43 G HN 6.440 - 43 G C 173.446 - 43 G CA 45.570 - 43 G HA2 3.390 - 43 G HA3 4.060 - 44 V N 122.558 - 44 V HN 7.270 - 44 V C 174.716 - 44 V CA 61.270 - 44 V CB 34.780 - 44 V HA 4.218 - 45 Y N 124.258 - 45 Y HN 8.280 - 45 Y C 175.266 - 45 Y CA 58.110 - 45 Y CB 39.900 - 45 Y HA 5.308 - 46 I N 123.058 - 46 I HN 9.050 - 46 I CA 58.300 - 46 I HA 4.088 - 47 P C 175.266 - 47 P CA 63.030 - 47 P CB 31.000 - 47 P HA 4.178 - 48 A N 125.558 - 48 A HN 7.680 - 48 A C 174.876 - 48 A CA 49.670 - 48 A CB 17.220 - 48 A HA 4.528 - 49 R N 119.658 - 49 R HN 7.980 - 49 R C 178.166 - 49 R CA 53.650 - 49 R CB 36.390 - 49 R HA 5.208 - 50 H N 119.658 - 50 H HN 7.970 - 50 H C 176.296 - 50 H CA 58.670 - 50 H CB 31.000 - 50 H HA 4.138 - 51 E N 123.058 - 51 E HN 8.980 - 51 E C 177.066 - 51 E CA 59.750 - 51 E CB 27.730 - 51 E HA 3.768 - 52 F N 116.058 - 52 F HN 7.830 - 52 F C 174.646 - 52 F CA 57.650 - 52 F CB 38.270 - 52 F HA 4.618 - 53 V N 121.358 - 53 V HN 7.240 - 53 V C 177.926 - 53 V CA 63.980 - 53 V CB 31.950 - 53 V HA 4.308 - 54 V N 121.358 - 54 V C 175.786 - 54 V CA 60.560 - 54 V CB 33.380 - 54 V HN 8.810 - 54 V HA 4.738 - 55 H N 121.558 - 55 H HN 7.470 - 55 H C 172.606 - 55 H CA 58.120 - 55 H CB 32.660 - 55 H HA 4.798 - 56 T N 114.958 - 56 T HN 6.920 - 56 T C 172.996 - 56 T CA 59.990 - 56 T CB 72.840 - 56 T HA 5.278 - 57 N N 118.858 - 57 N HN 6.470 - 57 N CA 53.750 - 57 N CB 41.550 - 57 N HA 4.408 - 58 H N 119.858 - 58 H HN 7.220 - 58 H HA 4.988 - 58 H C 177.456 - 58 H CA 58.930 - 59 S HA 3.868 - 60 T N 117.458 - 60 T HN 7.580 - 60 T C 173.156 - 60 T CA 62.700 - 60 T CB 68.020 - 60 T HA 4.538 - 61 D N 124.558 - 61 D HN 8.430 - 61 D C 176.596 - 61 D CA 51.780 - 61 D CB 43.200 - 61 D HA 5.508 - 62 L N 121.858 - 62 L HN 8.260 - 62 L C 176.516 - 62 L CA 52.610 - 62 L CB 46.550 - 62 L HA 5.588 - 63 G N 107.658 - 63 G HN 9.190 - 63 G C 171.906 - 63 G CA 47.310 - 63 G HA2 3.820 - 63 G HA3 4.830 - 64 F N 119.158 - 64 F HN 8.280 - 64 F C 174.406 - 64 F CA 57.630 - 64 F CB 42.720 - 64 F HA 4.998 - 65 K N 125.258 - 65 K HN 8.500 - 65 K C 176.046 - 65 K CA 57.400 - 65 K CB 30.700 - 65 K HA 3.588 - 65 K CG 24.500 - 66 G N 105.358 - 66 G HN 8.320 - 66 G C 174.486 - 66 G CA 45.460 - 67 Q N 119.858 - 67 Q HN 7.930 - 67 Q C 175.106 - 67 Q CA 53.180 - 67 Q CB 29.130 - 67 Q HA 4.608 - 68 R CA 54.700 - 68 R HA 5.248 - 69 I N 123.358 - 69 I HN 9.030 - 69 I C 174.406 - 69 I CA 60.230 - 69 I CB 41.410 - 69 I HA 3.948 - 70 K N 125.758 - 70 K HN 8.130 - 70 K C 177.606 - 70 K CA 56.610 - 70 K CB 32.820 - 70 K HA 4.488 - 71 T N 116.758 - 71 T HN 8.190 - 71 T C 175.426 - 71 T CA 62.190 - 71 T CB 64.820 - 71 T HA 4.078 - 72 V N 113.558 - 72 V HN 8.250 - 72 V C 178.396 - 72 V CA 62.810 - 72 V CB 33.420 - 72 V HA 4.108 - 73 E N 118.658 - 73 E HN 9.500 - 73 E C 176.516 - 73 E CA 59.560 - 73 E CB 27.050 - 73 E HA 4.328 - 74 H N 119.858 - 74 H HN 7.940 - 74 H HA 4.528 - 75 I N 118.958 - 75 I HN 8.330 - 75 I CA 61.700 - 75 I HA 3.838 - 76 L N 121.358 - 76 L HN 7.590 - 76 L C 178.316 - 76 L CA 58.340 - 76 L CB 43.280 - 76 L HA 4.068 - 77 S N 114.758 - 77 S HN 7.520 - 77 S C 177.066 - 77 S CA 61.270 - 77 S HA 3.548 - 78 V N 115.758 - 78 V HN 7.260 - 78 V C 177.196 - 78 V CA 68.150 - 78 V HA 3.588 - 79 L N 116.758 - 79 L HN 7.730 - 79 L C 177.376 - 79 L CA 58.320 - 79 L HA 3.938 - 80 H N 120.858 - 80 H HN 8.220 - 80 H C 179.566 - 80 H CA 56.800 - 80 H HA 3.528 - 81 L N 119.358 - 81 L HN 8.620 - 81 L C 179.196 - 81 L CA 57.520 - 81 L CB 43.010 - 81 L HA 4.038 - 82 L N 116.258 - 82 L HN 7.580 - 82 L C 174.646 - 82 L CA 54.480 - 82 L CB 42.750 - 82 L HA 4.398 - 83 E N 117.458 - 83 E HN 7.870 - 83 E C 174.876 - 83 E CA 58.210 - 83 E CB 27.500 - 83 E HA 3.408 - 84 I N 116.958 - 84 I HN 8.290 - 84 I C 177.296 - 84 I CA 60.310 - 84 I CB 35.550 - 84 I HA 3.978 - 85 T N 117.458 - 85 T C 173.156 - 85 T CA 62.310 - 85 T CB 71.890 - 85 T HN 8.170 - 85 T HA 3.998 - 86 N N 119.458 - 86 N HN 7.480 - 86 N C 173.546 - 86 N CA 51.890 - 86 N CB 42.960 - 86 N HA 5.458 - 87 V N 121.158 - 87 V HN 8.060 - 87 V C 173.856 - 87 V CA 61.610 - 87 V CB 37.540 - 87 V HA 4.668 - 88 T N 120.358 - 88 T HN 8.180 - 88 T C 174.026 - 88 T CA 61.730 - 88 T CB 70.490 - 88 T HA 5.218 - 89 I N 129.658 - 89 I HN 9.270 - 89 I C 174.636 - 89 I CA 60.460 - 89 I CB 37.110 - 89 I HA 4.608 - 90 E N 133.058 - 90 E HN 9.900 - 90 E C 175.266 - 90 E CA 55.320 - 90 E CB 31.260 - 90 E HA 5.398 - 91 V N 128.158 - 91 V HN 8.940 - 91 V C 174.716 - 91 V CA 61.510 - 91 V CB 34.070 - 91 V HA 4.708 - 92 I N 131.558 - 92 I HN 9.230 - 92 I C 175.506 - 92 I CA 60.920 - 92 I CB 37.200 - 92 I HA 4.428 - 93 G N 112.358 - 93 G HN 7.750 - 93 G C 173.466 - 93 G CA 44.040 - 93 G HA2 3.890 - 93 G HA3 4.810 - 94 N N 115.458 - 94 N HN 8.950 - 94 N CA 53.420 - 94 N CB 40.800 - 94 N HA 4.878 - 95 E N 121.558 - 95 E HN 7.430 - 95 E C 173.626 - 95 E CA 54.240 - 95 E CB 33.370 - 95 E HA 4.868 - 96 I N 125.758 - 96 I HN 7.530 - 96 I C 176.206 - 96 I CA 56.820 - 96 I CB 35.330 - 96 I HA 4.138 - 97 P C 176.206 - 97 P CA 63.390 - 97 P CB 31.000 - 97 P HA 3.948 - 98 I N 122.558 - 98 I HN 8.290 - 98 I C 176.826 - 98 I CA 57.380 - 98 I CB 39.310 - 98 I HA 4.558 - 99 L N 125.258 - 99 L HN 9.180 - 99 L C 176.126 - 99 L CA 56.470 - 99 L CB 36.230 - 99 L HA 3.938 - 100 D N 122.558 - 100 D HN 7.420 - 100 D HA 4.958 - 101 G N 106.158 - 101 G HN 8.190 - 101 G C 176.206 - 101 G CA 45.920 - 101 G HA2 3.500 - 101 G HA3 4.850 - 102 S HN 8.520 - 102 S HA 3.908 - 103 G N 109.358 - 103 G HN 8.280 - 103 G C 174.796 - 103 G CA 46.440 - 103 G HA2 3.480 - 103 G HA3 4.510 - 104 W N 125.058 - 104 W HN 8.760 - 104 W C 176.206 - 104 W CA 61.510 - 104 W CB 31.240 - 104 W HA 4.268 - 105 E N 116.758 - 105 E HN 9.010 - 105 E C 180.746 - 105 E CA 60.110 - 105 E CB 29.150 - 105 E HA 3.688 - 106 F N 114.258 - 106 F HN 6.750 - 106 F C 176.596 - 106 F CA 58.820 - 106 F CB 39.440 - 106 F HA 4.348 - 107 Y N 120.358 - 107 Y HN 8.470 - 107 Y C 175.896 - 107 Y CA 61.960 - 107 Y CB 39.450 - 107 Y HA 3.828 - 108 E N 118.858 - 108 E C 178.166 - 108 E CA 58.820 - 108 E CB 29.150 - 108 E HN 8.630 - 108 E HA 3.618 - 109 A N 117.758 - 109 A HN 6.850 - 109 A C 180.106 - 109 A CA 54.470 - 109 A CB 19.800 - 109 A HA 4.208 - 110 I N 117.458 - 110 I HN 8.350 - 110 I C 178.466 - 110 I CA 65.760 - 110 I CB 37.890 - 110 I HA 3.548 - 111 R N 118.258 - 111 R HN 8.300 - 111 R C 177.376 - 111 R CA 59.180 - 111 R CB 29.030 - 111 R HA 3.898 - 112 K N 116.758 - 112 K HN 6.660 - 112 K HA 4.408 - 112 K C 176.886 - 112 K CA 56.940 - 112 K CB 32.920 - 113 N N 120.158 - 113 N HN 8.020 - 113 N C 173.936 - 113 N CA 53.290 - 113 N CB 42.250 - 113 N HA 5.038 - 114 I N 122.358 - 114 I HN 7.440 - 114 I C 174.956 - 114 I CA 63.850 - 114 I CB 39.530 - 114 I HA 4.048 - 115 L N 130.358 - 115 L HN 8.540 - 115 L C 175.116 - 115 L CA 53.540 - 115 L CB 44.890 - 115 L HA 4.708 - 116 N N 126.758 - 116 N HN 8.620 - 116 N C 175.656 - 116 N CA 54.470 - 116 N CB 39.670 - 116 N HA 4.838 - 117 Q N 123.258 - 117 Q HN 8.980 - 117 Q C 174.856 - 117 Q CA 55.070 - 117 Q CB 29.620 - 117 Q HA 4.498 - 118 N N 116.958 - 118 N HN 8.570 - 118 N C 175.026 - 118 N CA 53.890 - 118 N CB 39.680 - 118 N HA 4.988 - 119 R N 119.658 - 119 R HN 7.310 - 119 R C 174.486 - 119 R CA 55.310 - 119 R CB 33.260 - 119 R HA 4.478 - 120 E N 125.958 - 120 E HN 8.580 - 120 E C 176.596 - 120 E CA 57.040 - 120 E CB 30.330 - 120 E HA 4.538 - 121 I N 123.558 - 121 I HN 8.300 - 121 I C 176.286 - 121 I CA 62.440 - 121 I CB 40.410 - 121 I HA 3.788 - 122 D N 128.658 - 122 D HN 8.450 - 122 D C 175.106 - 122 D CA 52.540 - 122 D CB 40.810 - 122 D HA 4.928 - 123 Y N 123.058 - 123 Y HN 7.740 - 123 Y C 176.516 - 123 Y CA 59.980 - 123 Y CB 38.970 - 123 Y HA 4.318 - 124 F N 124.758 - 124 F HN 9.290 - 124 F C 174.256 - 124 F CA 58.570 - 124 F CB 39.100 - 124 F HA 4.488 - 125 V N 128.958 - 125 V HN 7.780 - 125 V C 175.896 - 125 V CA 60.570 - 125 V CB 33.620 - 125 V HA 4.798 - 126 V N 126.958 - 126 V HN 8.010 - 126 V C 176.676 - 126 V CA 64.310 - 126 V CB 32.430 - 126 V HA 3.848 - 127 E N 128.158 - 127 E HN 8.680 - 127 E C 175.936 - 127 E CA 57.640 - 127 E CB 31.960 - 127 E HA 4.388 - 128 E N 118.658 - 128 E HN 7.570 - 128 E C 176.746 - 128 E CA 53.180 - 128 E CB 31.950 - 128 E HA 4.828 - 129 P C 176.746 - 129 P CA 62.550 - 129 P CB 31.460 - 129 P HA 5.208 - 130 I N 121.858 - 130 I HN 8.600 - 130 I C 173.086 - 130 I CA 60.100 - 130 I CB 42.350 - 130 I HA 4.608 - 131 I N 125.258 - 131 I HN 8.090 - 131 I C 175.666 - 131 I CA 60.210 - 131 I CB 41.890 - 131 I HA 5.178 - 132 V N 125.058 - 132 V HN 9.020 - 132 V C 173.786 - 132 V CA 60.920 - 132 V CB 34.550 - 132 V HA 4.578 - 133 E N 124.258 - 133 E HN 8.420 - 133 E CA 54.950 - 133 E CB 34.030 - 133 E HA 5.238 - 137 R N 120.458 - 137 R HN 7.810 - 137 R C 175.466 - 137 R CA 54.720 - 137 R CB 32.330 - 137 R HA 4.848 - 138 L N 122.358 - 138 L HN 8.510 - 138 L C 174.326 - 138 L CA 55.510 - 138 L CB 46.770 - 138 L HA 5.388 - 139 I N 122.558 - 139 I HN 9.090 - 139 I C 172.816 - 139 I CA 60.450 - 139 I CB 42.120 - 139 I HA 5.658 - 140 K N 126.758 - 140 K HN 9.390 - 140 K C 174.696 - 140 K CA 54.120 - 140 K CB 37.070 - 140 K HA 5.538 - 141 A N 126.758 - 141 A HN 9.050 - 141 A C 175.806 - 141 A CA 49.690 - 141 A CB 24.630 - 141 A HA 5.208 - 142 E N 118.958 - 142 E HN 8.720 - 142 E C 176.206 - 142 E CA 53.670 - 142 E CB 32.660 - 142 E HA 4.528 - 143 P C 176.206 - 143 P CA 63.610 - 143 P CB 31.470 - 143 P HA 4.378 - 144 S N 115.258 - 144 S HN 8.210 - 144 S C 173.006 - 144 S CA 58.090 - 144 S CB 64.770 - 144 S HA 4.328 - 145 D N 122.358 - 145 D HN 8.190 - 145 D C 175.736 - 145 D CA 54.950 - 145 D CB 40.860 - 145 D HA 4.558 - 146 T N 111.858 - 146 T HN 7.700 - 146 T C 174.096 - 146 T CA 59.500 - 146 T CB 71.890 - 146 T HA 4.558 - 147 L N 126.958 - 147 L HN 9.500 - 147 L C 174.636 - 147 L CA 56.240 - 147 L CB 41.400 - 147 L HA 5.158 - 148 E N 129.358 - 148 E HN 8.540 - 148 E C 176.046 - 148 E CA 54.940 - 148 E CB 33.140 - 148 E HA 5.458 - 149 V N 125.958 - 149 V HN 9.460 - 149 V C 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0.861288068725 Q -163 0.892771056252 K -164 0.889241386918 F -165 0.891609715523 T -166 0.887730175217 F -167 0.884161593944 V -168 0.866339403929 E -169 0.866550640522 G -170 0.87729628015 N -171 0.890128562832 E -172 0.88193645203 E -173 0.872905174131 E -174 0.872077456981 I -175 0.86749424112 V -176 0.85474445913 L -177 0.860925578875 A -178 0.891222441628 R -179 0.928559337772 T -180 0.940534065684 F -181 0.932959818462 C -182 0.919570532983 F -183 0.899807210134 D -184 0.877425742003 W -185 0.875174513136 E -186 0.885848180621 I -187 0.899303501122 E -188 0.895345655875 H -189 0.882806828299 I -190 0.872952906892 K -191 0.849955252764 K -192 0.832937624176 V -193 0.81995613269 G -194 0.834421057958 L -195 0.836574780591 G -196 0.83781949197 K -197 0.826363058796 G -198 0.835951138503 G -199 0.832522582525 S -200 0.841372909632 L -201 0.827062255932 K -202 0.837168994779 N -203 0.829104628417 T -204 0.849171972268 L -205 0.866813790417 V -206 0.894154108418 L -207 0.909551688585 G -208 0.911541329688 K -210 0.882684081853 K -211 0.868029457381 V -212 0.859958162689 Y -213 0.842880072195 N -214 0.796389665806 P -215 0.745431763401 E -216 0.718112362054 G -217 0.747551211569 L -218 0.8053509639 R -219 0.871410922358 Y -220 0.907081320032 E -221 0.928474336334 N -222 0.94017798345 E -223 0.935318228952 P -224 0.930874413826 V -225 0.926575547607 R -226 0.930358345471 H -227 0.929404449708 K -228 0.928347464856 V -229 0.922106146889 F -230 0.917697537543 D -231 0.911678548377 L -232 0.913144889586 I -233 0.907964535378 G -234 0.906723880149 D -235 0.884224982793 L -236 0.864527333365 Y -237 0.806919955573 L -238 0.785270517622 L -239 0.775346273567 G -240 0.822543145266 S -241 0.857055995588 P -242 0.884582016556 V -243 0.880650190572 K -244 0.877800280481 G -245 0.886244117766 K -246 0.902745597417 F -247 0.917867267273 Y -248 0.918193000319 S -249 0.897843816496 F -250 0.874432075975 R -251 0.858126635752 G -252 0.865409085005 G -253 0.874509409302 H -254 0.881816271683 S -255 0.878474695166 L -256 0.885408074112 N -257 0.8890610542 V -258 0.897692964438 K -259 0.902415080804 L -260 0.910677949361 V -261 0.912008729138 K -262 0.892035129923 E -263 0.864364993423 L -264 0.837038870964 A -269 0.269298865971 L -270 0.366014421227 T -271 0.481116644805 R -272 0.629545232138 D -273 0.63903705028 L -274 0.649541628588 P -275 0.587243843653 H -276 0.530216792714 L -277 0.413120962352 P -278 0.33976559403 S -279 0.252624592766 V -280 0.185550741135 Q -281 0.126612826231 A -282 0.102923700203 L - -pH -6.50 diff --git a/train_model/shifts/5631.tab b/train_model/shifts/5631.tab deleted file mode 100644 index 053ea7a..0000000 --- a/train_model/shifts/5631.tab +++ /dev/null @@ -1,733 +0,0 @@ -REMARK 1 G HA2 3.840 25.220 13.668 -REMARK 1 G HA3 3.840 25.220 13.668 -REMARK 1 G CA 43.200 25.220 13.668 -REMARK 19 K HN 8.090 22.627 13.668 -REMARK 19 K HA 3.870 22.627 13.668 -REMARK 19 K C 177.150 22.627 13.668 -REMARK 19 K CA 57.300 22.627 13.668 -REMARK 19 K CB 31.800 22.627 13.668 -REMARK 19 K CG 27.400 22.627 13.668 -REMARK 19 K N 122.050 22.627 13.668 -REMARK 20 D HN 8.220 25.357 13.668 -REMARK 20 D HA 5.010 25.357 13.668 -REMARK 20 D CA 53.600 25.357 13.668 -REMARK 20 D CB 42.000 25.357 13.668 -REMARK 20 D N 120.360 25.357 13.668 -REMARK 21 P HA 4.420 27.833 13.668 -REMARK 21 P C 177.010 27.833 13.668 -REMARK 21 P CA 64.600 27.833 13.668 -REMARK 21 P CB 33.600 27.833 13.668 -REMARK 21 P CG 23.600 27.833 13.668 -REMARK 22 E HN 7.830 26.033 13.668 -REMARK 22 E HA 4.690 26.033 13.668 -REMARK 22 E C 175.720 26.033 13.668 -REMARK 22 E CA 54.700 26.033 13.668 -REMARK 22 E CB 30.500 26.033 13.668 -REMARK 22 E CG 36.900 26.033 13.668 -REMARK 22 E N 122.750 26.033 13.668 -REMARK 90 Q HN 8.800 27.453 13.668 -REMARK 90 Q HA 4.490 27.453 13.668 -REMARK 90 Q C 175.840 27.453 13.668 -REMARK 90 Q CA 55.000 27.453 13.668 -REMARK 90 Q CB 31.000 27.453 13.668 -REMARK 90 Q CG 33.700 27.453 13.668 -REMARK 90 Q N 119.970 27.453 13.668 -REMARK 91 N HN 8.970 24.613 13.668 -REMARK 91 N HA 4.340 24.613 13.668 -REMARK 91 N C 173.880 24.613 13.668 -REMARK 91 N CA 56.900 24.613 13.668 -REMARK 91 N CB 38.100 24.613 13.668 -REMARK 91 N N 115.530 24.613 13.668 - -DATA SEQUENCE GSHMGHELAK QEIRVRVEKD PELGFSISGG VGGRGNPFRP DDDGIFVTRV -DATA SEQUENCE QPEGPASKLL QPGDKIIQAN GYSFINIEHG QAVSLLKTFQ NTVELIIVRE -DATA SEQUENCE VSS - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 H HA 4.670 - 3 H CA 55.770 - 3 H CB 29.790 - 4 M HN 8.420 - 4 M HA 4.420 - 4 M C 176.450 - 4 M CA 55.500 - 4 M CB 32.500 - 4 M CG 31.900 - 4 M N 121.860 - 5 G HN 8.440 - 5 G HA2 3.930 - 5 G HA3 3.880 - 5 G C 173.790 - 5 G CA 45.200 - 5 G N 110.000 - 6 H HN 8.200 - 6 H HA 4.630 - 6 H C 174.770 - 6 H CA 56.000 - 6 H CB 30.200 - 6 H N 118.780 - 7 E HN 8.520 - 7 E HA 4.260 - 7 E C 176.090 - 7 E CA 56.400 - 7 E CB 30.200 - 7 E CG 36.000 - 7 E N 122.310 - 8 L HN 8.280 - 8 L HA 4.400 - 8 L C 176.730 - 8 L CA 54.700 - 8 L CB 42.500 - 8 L CG 27.100 - 8 L N 123.540 - 9 A HN 8.400 - 9 A HA 4.380 - 9 A C 176.570 - 9 A CA 51.700 - 9 A CB 19.800 - 9 A N 125.160 - 10 K HN 8.160 - 10 K HA 4.700 - 10 K C 175.880 - 10 K CA 55.500 - 10 K CB 34.200 - 10 K CG 25.200 - 10 K N 119.000 - 11 Q HN 8.780 - 11 Q HA 4.530 - 11 Q C 173.940 - 11 Q CA 54.500 - 11 Q CB 31.400 - 11 Q CG 33.600 - 11 Q N 121.580 - 12 E HN 8.390 - 12 E HA 5.180 - 12 E C 176.380 - 12 E CA 55.000 - 12 E CB 31.000 - 12 E CG 37.100 - 12 E N 124.310 - 13 I HN 9.220 - 13 I HA 4.280 - 13 I C 173.440 - 13 I CA 60.200 - 13 I CB 41.500 - 13 I N 126.380 - 14 R HN 8.400 - 14 R HA 5.210 - 14 R C 175.940 - 14 R CA 54.500 - 14 R CB 31.400 - 14 R CG 27.600 - 14 R N 126.480 - 15 V HN 9.030 - 15 V HA 4.550 - 15 V C 173.280 - 15 V CA 59.600 - 15 V CB 35.900 - 15 V N 122.360 - 16 R HN 8.370 - 16 R HA 5.130 - 16 R C 174.410 - 16 R CA 54.600 - 16 R CB 32.000 - 16 R CG 27.800 - 16 R N 124.760 - 17 V HN 8.870 - 17 V HA 4.190 - 17 V C 173.930 - 17 V CA 60.700 - 17 V CB 34.400 - 17 V N 123.910 - 18 E HN 8.490 - 18 E HA 4.620 - 18 E C 175.110 - 18 E CA 54.600 - 18 E CB 30.200 - 18 E CG 35.500 - 18 E N 127.100 - 23 L HN 11.220 - 23 L HA 4.260 - 23 L C 177.260 - 23 L CA 57.100 - 23 L CB 41.600 - 23 L CG 27.900 - 23 L N 124.200 - 24 G HN 9.010 - 24 G HA2 4.230 - 24 G HA3 4.110 - 24 G C 176.610 - 24 G CA 46.500 - 24 G N 102.700 - 25 F HN 7.930 - 25 F HA 5.270 - 25 F C 170.390 - 25 F CA 56.200 - 25 F CB 40.900 - 25 F N 116.770 - 26 S HN 9.050 - 26 S HA 5.290 - 26 S C 175.270 - 26 S CA 53.500 - 26 S CB 65.100 - 26 S N 114.440 - 27 I HN 8.720 - 27 I HA 5.820 - 27 I C 174.840 - 27 I CA 57.800 - 27 I CB 43.100 - 27 I N 111.730 - 28 S HN 8.920 - 28 S HA 5.190 - 28 S C 173.280 - 28 S CA 57.200 - 28 S CB 67.300 - 28 S N 114.820 - 29 G HN 9.230 - 29 G HA2 5.730 - 29 G HA3 3.990 - 29 G C 175.820 - 29 G CA 44.300 - 29 G N 108.410 - 30 G HN 7.080 - 30 G HA2 4.710 - 30 G HA3 3.860 - 30 G C 175.810 - 30 G CA 43.900 - 30 G N 108.520 - 31 V HN 8.110 - 31 V HA 3.920 - 31 V C 178.630 - 31 V CA 64.000 - 31 V CB 31.900 - 31 V N 123.130 - 32 G HN 9.550 - 32 G HA2 4.120 - 32 G HA3 3.880 - 32 G C 175.150 - 32 G CA 45.900 - 32 G N 118.010 - 33 G HN 7.950 - 33 G HA2 4.270 - 33 G HA3 3.640 - 33 G C 174.360 - 33 G CA 44.400 - 33 G N 107.100 - 34 R HN 8.640 - 34 R HA 4.220 - 34 R C 176.510 - 34 R CA 55.600 - 34 R CB 29.800 - 34 R CG 27.100 - 34 R N 116.890 - 35 G HN 8.230 - 35 G HA2 4.360 - 35 G HA3 3.860 - 35 G C 171.870 - 35 G CA 44.300 - 35 G N 107.280 - 36 N HN 7.860 - 36 N HA 4.960 - 36 N CA 51.200 - 36 N CB 42.100 - 36 N N 114.000 - 37 P HA 4.160 - 37 P C 175.500 - 37 P CA 63.300 - 37 P CB 31.400 - 37 P CG 25.800 - 38 F HN 8.100 - 38 F HA 4.340 - 38 F C 176.540 - 38 F CA 58.900 - 38 F CB 39.900 - 38 F N 119.870 - 39 R HN 8.750 - 39 R HA 4.740 - 39 R CA 52.000 - 39 R CB 31.600 - 39 R CG 26.300 - 39 R N 119.180 - 40 P HA 4.320 - 40 P C 176.420 - 40 P CA 64.500 - 40 P CB 32.200 - 40 P CG 26.900 - 41 D HN 8.470 - 41 D HA 4.550 - 41 D C 174.290 - 41 D CA 53.800 - 41 D CB 39.900 - 41 D N 114.930 - 42 D HN 7.730 - 42 D HA 4.840 - 42 D C 176.250 - 42 D CA 53.000 - 42 D CB 44.500 - 42 D N 121.980 - 43 D HN 8.480 - 43 D HA 4.740 - 43 D C 176.890 - 43 D CA 54.500 - 43 D CB 40.300 - 43 D N 126.880 - 44 G HN 9.470 - 44 G HA2 4.460 - 44 G HA3 3.500 - 44 G C 172.300 - 44 G CA 44.800 - 44 G N 107.280 - 45 I HN 9.090 - 45 I HA 4.870 - 45 I C 174.740 - 45 I CA 57.200 - 45 I CB 35.900 - 45 I N 119.850 - 46 F HN 9.180 - 46 F HA 5.230 - 46 F C 177.680 - 46 F CA 56.400 - 46 F CB 42.500 - 46 F N 124.130 - 47 V HN 9.510 - 47 V HA 4.220 - 47 V C 176.040 - 47 V CA 63.400 - 47 V CB 31.300 - 47 V N 126.310 - 48 T HN 9.280 - 48 T HA 4.830 - 48 T C 172.190 - 48 T CA 65.600 - 48 T CB 68.700 - 48 T N 127.600 - 49 R HN 7.600 - 49 R HA 4.710 - 49 R C 176.100 - 49 R CA 55.000 - 49 R CB 35.900 - 49 R CG 28.400 - 49 R N 119.530 - 50 V HN 8.640 - 50 V HA 4.410 - 50 V C 176.370 - 50 V CA 61.200 - 50 V CB 35.100 - 50 V N 118.770 - 51 Q HN 8.630 - 51 Q HA 4.730 - 51 Q CA 54.400 - 51 Q CB 29.100 - 51 Q CG 32.600 - 51 Q N 129.090 - 52 P HA 4.460 - 52 P C 177.160 - 52 P CA 64.600 - 52 P CB 31.900 - 52 P CG 27.500 - 53 E HN 8.710 - 53 E HA 4.370 - 53 E C 176.380 - 53 E CA 56.600 - 53 E CB 28.500 - 53 E CG 36.400 - 53 E N 115.680 - 54 G HN 7.700 - 54 G HA2 4.610 - 54 G HA3 4.060 - 54 G CA 45.400 - 54 G N 106.550 - 55 P HA 4.400 - 55 P C 178.150 - 55 P CA 65.100 - 55 P CB 32.900 - 55 P CG 27.600 - 56 A HN 8.400 - 56 A HA 4.620 - 56 A C 178.010 - 56 A CA 51.500 - 56 A CB 20.200 - 56 A N 119.560 - 57 S HN 7.720 - 57 S HA 3.950 - 57 S C 174.030 - 57 S CA 61.400 - 57 S CB 63.500 - 57 S N 115.980 - 58 K HN 8.640 - 58 K HA 4.380 - 58 K C 176.390 - 58 K CA 56.700 - 58 K CB 31.900 - 58 K CG 25.100 - 58 K N 118.790 - 59 L HN 7.610 - 59 L HA 4.470 - 59 L C 175.970 - 59 L CA 55.600 - 59 L CB 46.000 - 59 L CG 26.700 - 59 L N 118.380 - 60 L HN 7.660 - 60 L HA 4.460 - 60 L C 174.600 - 60 L CA 52.300 - 60 L CB 45.600 - 60 L CG 26.800 - 60 L N 116.500 - 61 Q HN 8.800 - 61 Q HA 4.670 - 61 Q CA 52.200 - 61 Q CB 30.300 - 61 Q CG 32.600 - 61 Q N 118.840 - 62 P HA 3.740 - 62 P C 177.370 - 62 P CA 63.400 - 62 P CB 31.400 - 62 P CG 28.500 - 63 G HN 8.660 - 63 G HA2 3.700 - 63 G HA3 1.930 - 63 G C 173.940 - 63 G CA 43.700 - 63 G N 116.950 - 64 D HN 7.590 - 64 D HA 4.420 - 64 D C 174.240 - 64 D CA 55.500 - 64 D CB 41.400 - 64 D N 123.200 - 65 K HN 8.320 - 65 K HA 4.380 - 65 K C 176.570 - 65 K CA 54.400 - 65 K CB 34.800 - 65 K CG 24.800 - 65 K N 125.070 - 66 I HN 8.630 - 66 I HA 4.030 - 66 I C 174.960 - 66 I CA 62.200 - 66 I CB 38.700 - 66 I N 125.940 - 67 I HN 8.840 - 67 I HA 4.460 - 67 I C 177.600 - 67 I CA 61.200 - 67 I CB 38.700 - 67 I N 120.950 - 68 Q HN 7.870 - 68 Q HA 5.120 - 68 Q C 172.960 - 68 Q CA 55.300 - 68 Q CB 34.100 - 68 Q CG 34.700 - 68 Q N 124.510 - 69 A HN 8.570 - 69 A HA 5.110 - 69 A C 175.140 - 69 A CA 51.100 - 69 A CB 22.400 - 69 A N 124.990 - 70 N HN 9.470 - 70 N HA 4.350 - 70 N CA 53.300 - 70 N CB 36.400 - 70 N N 124.350 - 71 G HN 8.420 - 71 G HA2 4.030 - 71 G HA3 3.460 - 71 G C 174.020 - 71 G CA 45.300 - 71 G N 102.200 - 72 Y HN 8.480 - 72 Y HA 4.500 - 72 Y C 175.980 - 72 Y CA 57.800 - 72 Y CB 38.800 - 72 Y N 121.200 - 73 S HN 8.940 - 73 S HA 4.530 - 73 S C 176.220 - 73 S CA 58.800 - 73 S CB 63.400 - 73 S N 117.620 - 74 F HN 8.520 - 74 F HA 4.780 - 74 F C 174.990 - 74 F CA 55.600 - 74 F CB 38.200 - 74 F N 129.190 - 75 I HN 8.150 - 75 I HA 4.140 - 75 I C 175.990 - 75 I CA 61.100 - 75 I CB 36.900 - 75 I N 123.160 - 76 N HN 9.090 - 76 N HA 4.280 - 76 N C 173.470 - 76 N CA 54.000 - 76 N CB 37.100 - 76 N N 123.550 - 77 I HN 7.620 - 77 I HA 4.590 - 77 I C 175.310 - 77 I CA 60.000 - 77 I CB 42.000 - 77 I N 115.620 - 78 E HN 8.540 - 78 E HA 4.500 - 78 E C 177.090 - 78 E CA 56.100 - 78 E CB 31.400 - 78 E CG 36.500 - 78 E N 125.200 - 79 H HN 9.910 - 79 H HA 3.670 - 79 H C 177.030 - 79 H CA 61.200 - 79 H CB 29.100 - 79 H N 123.990 - 80 G HN 8.980 - 80 G HA2 3.940 - 80 G HA3 3.880 - 80 G C 176.890 - 80 G CA 45.200 - 80 G N 102.700 - 81 Q HN 6.970 - 81 Q HA 4.120 - 81 Q C 177.080 - 81 Q CA 57.700 - 81 Q CB 28.100 - 81 Q CG 33.100 - 81 Q N 121.620 - 82 A HN 7.630 - 82 A HA 3.400 - 82 A C 178.620 - 82 A CA 54.400 - 82 A CB 18.100 - 82 A N 122.270 - 83 V HN 7.980 - 83 V HA 3.110 - 83 V C 177.010 - 83 V CA 66.800 - 83 V CB 32.300 - 83 V N 115.620 - 84 S HN 7.860 - 84 S HA 3.940 - 84 S C 177.560 - 84 S CA 61.600 - 84 S CB 62.400 - 84 S N 112.470 - 85 L HN 7.920 - 85 L HA 3.390 - 85 L C 177.140 - 85 L CA 57.800 - 85 L CB 42.000 - 85 L CG 26.800 - 85 L N 121.570 - 86 L HN 7.650 - 86 L HA 3.810 - 86 L C 179.560 - 86 L CA 58.000 - 86 L CB 40.600 - 86 L CG 27.400 - 86 L N 114.850 - 87 K HN 8.420 - 87 K HA 4.140 - 87 K C 178.080 - 87 K CA 58.900 - 87 K CB 32.600 - 87 K CG 25.900 - 87 K N 115.790 - 88 T HN 7.500 - 88 T HA 4.060 - 88 T C 176.230 - 88 T CA 64.000 - 88 T CB 69.300 - 88 T N 112.150 - 89 F HN 7.230 - 89 F HA 4.830 - 89 F C 175.830 - 89 F CA 55.700 - 89 F CB 39.100 - 89 F N 121.170 - 92 T HN 8.310 - 92 T HA 4.620 - 92 T C 173.860 - 92 T CA 62.400 - 92 T CB 69.700 - 92 T N 117.630 - 93 V HN 9.100 - 93 V HA 4.270 - 93 V C 173.570 - 93 V CA 60.800 - 93 V CB 34.100 - 93 V N 127.710 - 94 E HN 8.700 - 94 E HA 4.890 - 94 E C 175.420 - 94 E CA 54.900 - 94 E CB 30.800 - 94 E CG 37.100 - 94 E N 127.930 - 95 L HN 9.420 - 95 L HA 5.110 - 95 L C 175.660 - 95 L CA 53.400 - 95 L CB 44.800 - 95 L CG 26.900 - 95 L N 128.290 - 96 I HN 8.350 - 96 I HA 4.790 - 96 I C 175.800 - 96 I CA 60.800 - 96 I CB 37.600 - 96 I N 120.780 - 97 I HN 9.060 - 97 I HA 5.510 - 97 I C 174.800 - 97 I CA 56.700 - 97 I CB 42.100 - 97 I N 122.760 - 98 V HN 9.040 - 98 V HA 4.850 - 98 V C 175.030 - 98 V CA 61.100 - 98 V CB 34.200 - 98 V N 119.610 - 99 R HN 8.930 - 99 R HA 4.670 - 99 R C 174.670 - 99 R CA 54.300 - 99 R CB 34.700 - 99 R CG 34.800 - 99 R N 131.300 - 100 E HN 8.960 - 100 E HA 4.660 - 100 E C 176.120 - 100 E CA 56.100 - 100 E CB 30.500 - 100 E CG 36.900 - 100 E N 126.730 - 101 V HN 8.480 - 101 V HA 4.220 - 101 V C 175.440 - 101 V CA 61.400 - 101 V CB 33.600 - 101 V N 122.360 - 102 S HN 8.430 - 102 S HA 4.580 - 102 S C 173.770 - 102 S CA 57.900 - 102 S CB 64.000 - 102 S N 119.930 - 103 S HN 8.040 - 103 S HA 4.250 - 103 S CA 59.800 - 103 S CB 64.600 - 103 S N 123.570 - -S2 -3 0.129447409959 H -4 0.174263066708 M -5 0.24749316606 G -6 0.328474276618 H -7 0.389476286546 E -8 0.494710054798 L -9 0.609910269022 A -10 0.735776016014 K -11 0.803118177701 Q -12 0.837289220568 E -13 0.859774500725 I -14 0.873765273189 R -15 0.883620676768 V -16 0.868217322514 R -17 0.836240974501 V -18 0.792096147109 E -23 0.843459526875 L -24 0.878718396432 G -25 0.913784229502 F -26 0.931501541317 S -27 0.935103108682 I -28 0.912862349027 S -29 0.885561063295 G -30 0.84488448623 G -31 0.79422910811 V -32 0.739860766084 G -33 0.712810076088 G -34 0.715817268341 R -35 0.73357490488 G -36 0.732526480067 N -37 0.741733549701 P -38 0.745782495613 F -39 0.763464441571 R -40 0.74010648737 P -41 0.740677642265 D -42 0.756275000315 D -43 0.812685730365 D -44 0.857525336655 G -45 0.878910582331 I -46 0.883503863858 F -47 0.879432475972 V -48 0.880725884065 T -49 0.838189063527 R -50 0.771837014691 V -51 0.688356776265 Q -52 0.669680396082 P -53 0.686629416435 E -54 0.739889060821 G -55 0.770176276557 P -56 0.775039788753 A -57 0.77396608017 S -58 0.778248368823 K -59 0.80747020008 L -60 0.836163847639 L -61 0.858305445536 Q -62 0.870526371572 P -63 0.88085194693 G -64 0.856253349706 D -65 0.808932416449 K -66 0.791137033125 I -67 0.8117168074 I -68 0.858041341794 Q -69 0.859030581728 A -70 0.789637185198 N -71 0.705979797822 G -72 0.680450775535 Y -73 0.696532269794 S -74 0.744612054828 F -75 0.759385209848 I -76 0.778459961858 N -77 0.817759205179 I -78 0.850233658043 E -79 0.884301772297 H -80 0.868620275298 G -81 0.876193598746 Q -82 0.883345853637 A -83 0.906454427146 V -84 0.911784343945 S -85 0.901117284784 L -86 0.886893265224 L -87 0.85797279375 K -88 0.830946390707 T -89 0.79949958547 F -92 0.789746167658 T -93 0.835819118328 V -94 0.852520507186 E -95 0.883083759412 L -96 0.890835409585 I -97 0.911340842247 I -98 0.890091275178 V -99 0.849085010547 R -100 0.751425610216 E -101 0.668880340274 V -102 0.611014329998 S -103 0.595890330535 S - -pH -6.50 diff --git a/train_model/shifts/5658.tab b/train_model/shifts/5658.tab deleted file mode 100644 index 74e6d39..0000000 --- a/train_model/shifts/5658.tab +++ /dev/null @@ -1,894 +0,0 @@ -REMARK 10 W HN 8.330 59.127 29.654 -REMARK 10 W C 174.100 59.127 29.654 -REMARK 10 W CA 55.548 59.127 29.654 -REMARK 10 W CB 30.988 59.127 29.654 -REMARK 10 W N 121.120 59.127 29.654 -REMARK 11 D HN 8.570 51.293 29.654 -REMARK 11 D C 175.000 51.293 29.654 -REMARK 11 D CA 53.748 51.293 29.654 -REMARK 11 D CB 42.428 51.293 29.654 -REMARK 11 D N 121.120 51.293 29.654 -REMARK 25 S HN 8.590 51.773 29.654 -REMARK 25 S C 173.300 51.773 29.654 -REMARK 25 S CA 57.928 51.773 29.654 -REMARK 25 S CB 64.548 51.773 29.654 -REMARK 25 S N 118.520 51.773 29.654 -REMARK 26 L HN 8.790 61.223 29.654 -REMARK 26 L C 175.600 61.223 29.654 -REMARK 26 L CA 53.378 61.223 29.654 -REMARK 26 L CB 43.918 61.223 29.654 -REMARK 26 L N 125.720 61.223 29.654 -REMARK 27 S C 175.100 69.343 29.654 -REMARK 27 S CA 57.348 69.343 29.654 -REMARK 27 S CB 65.928 69.343 29.654 -REMARK 28 S HN 8.970 71.480 29.654 -REMARK 28 S C 174.400 71.480 29.654 -REMARK 28 S CA 60.938 71.480 29.654 -REMARK 28 S CB 63.388 71.480 29.654 -REMARK 28 S N 117.620 71.480 29.654 -REMARK 29 S HN 8.050 66.873 29.654 -REMARK 29 S C 174.600 66.873 29.654 -REMARK 29 S CA 58.278 66.873 29.654 -REMARK 29 S CB 63.978 66.873 29.654 -REMARK 29 S N 115.320 66.873 29.654 -REMARK 30 M HN 8.490 55.753 29.654 -REMARK 30 M CA 55.888 55.753 29.654 -REMARK 30 M CB 29.888 55.753 29.654 -REMARK 30 M N 121.120 55.753 29.654 -REMARK 62 Q HN 9.470 52.847 29.654 -REMARK 62 Q C 176.400 52.847 29.654 -REMARK 62 Q CA 54.808 52.847 29.654 -REMARK 62 Q CB 29.928 52.847 29.654 -REMARK 62 Q N 124.020 52.847 29.654 -REMARK 63 D HN 8.740 61.547 29.654 -REMARK 63 D C 177.200 61.547 29.654 -REMARK 63 D CA 56.728 61.547 29.654 -REMARK 63 D CB 41.388 61.547 29.654 -REMARK 63 D N 123.520 61.547 29.654 -REMARK 64 R HN 8.600 64.950 29.654 -REMARK 64 R C 175.400 64.950 29.654 -REMARK 64 R CA 57.578 64.950 29.654 -REMARK 64 R CB 28.918 64.950 29.654 -REMARK 64 R N 115.720 64.950 29.654 -REMARK 65 V HN 7.200 63.553 29.654 -REMARK 65 V C 174.800 63.553 29.654 -REMARK 65 V CA 59.488 63.553 29.654 -REMARK 65 V CB 34.188 63.553 29.654 -REMARK 65 V N 120.620 63.553 29.654 -REMARK 66 P C 178.400 60.540 29.654 -REMARK 66 P CA 63.778 60.540 29.654 -REMARK 66 P CB 32.038 60.540 29.654 -REMARK 67 L HN 8.430 57.440 29.654 -REMARK 67 L C 179.700 57.440 29.654 -REMARK 67 L CA 58.918 57.440 29.654 -REMARK 67 L CB 40.028 57.440 29.654 -REMARK 67 L N 123.520 57.440 29.654 -REMARK 68 A HN 9.490 56.607 29.654 -REMARK 68 A C 180.200 56.607 29.654 -REMARK 68 A CA 54.428 56.607 29.654 -REMARK 68 A CB 18.128 56.607 29.654 -REMARK 68 A N 120.320 56.607 29.654 -REMARK 69 S HN 7.320 53.623 29.654 -REMARK 69 S C 173.700 53.623 29.654 -REMARK 69 S CA 59.648 53.623 29.654 -REMARK 69 S CB 63.468 53.623 29.654 -REMARK 69 S N 112.520 53.623 29.654 -REMARK 70 Q HN 7.630 50.240 29.654 -REMARK 70 Q C 174.900 50.240 29.654 -REMARK 70 Q CA 54.758 50.240 29.654 -REMARK 70 Q CB 29.088 50.240 29.654 -REMARK 70 Q N 118.320 50.240 29.654 -REMARK 71 G HN 7.740 48.283 29.654 -REMARK 71 G C 174.100 48.283 29.654 -REMARK 71 G CA 45.618 48.283 29.654 -REMARK 71 G N 106.120 48.283 29.654 -REMARK 74 P C 178.400 47.453 29.654 -REMARK 74 P CA 63.818 47.453 29.654 -REMARK 74 P CB 30.908 47.453 29.654 -REMARK 160 R HN 8.430 51.930 29.654 -REMARK 160 R C 175.600 51.930 29.654 -REMARK 160 R CA 56.338 51.930 29.654 -REMARK 160 R CB 30.578 51.930 29.654 -REMARK 160 R N 122.220 51.930 29.654 -REMARK 161 L HN 8.500 61.453 29.654 -REMARK 161 L C 177.200 61.453 29.654 -REMARK 161 L CA 54.938 61.453 29.654 -REMARK 161 L CB 41.778 61.453 29.654 -REMARK 161 L N 124.020 61.453 29.654 - -DATA SEQUENCE SHHHHHHMGW DLTVKMLAGN EFQVSLSSSM SVSELKAQIT QKIGVHAFQQ -DATA SEQUENCE RLAVHPSGVA LQDRVPLASQ GLGPGSTVLL VVDKCDEPLS ILVRNNKGRS -DATA SEQUENCE STYEVRLTQT VAHLKQQVSG LEGVQDDLFW LTFEGKPLED QLPLGEYGLK -DATA SEQUENCE PLSTVFMNLR LRGG -DATA SEQUENCE PLSTVFMNLR LRGG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 8 M HN 8.490 - 8 M C 176.100 - 8 M CA 55.528 - 8 M CB 32.788 - 8 M N 122.720 - 9 G HN 8.300 - 9 G C 173.000 - 9 G CA 44.398 - 9 G N 110.620 - 12 L HN 8.810 - 12 L C 175.400 - 12 L CA 53.668 - 12 L CB 45.648 - 12 L N 123.020 - 13 T HN 8.230 - 13 T C 171.900 - 13 T CA 62.918 - 13 T CB 69.578 - 13 T N 120.820 - 14 V HN 9.090 - 14 V C 173.500 - 14 V CA 60.668 - 14 V CB 31.158 - 14 V N 128.920 - 15 K HN 8.860 - 15 K C 174.800 - 15 K CA 54.438 - 15 K CB 35.428 - 15 K N 126.720 - 16 M HN 8.220 - 16 M C 177.400 - 16 M CA 54.598 - 16 M CB 34.648 - 16 M N 122.020 - 17 L HN 8.900 - 17 L C 178.300 - 17 L CA 57.568 - 17 L CB 41.658 - 17 L N 125.620 - 18 A HN 8.440 - 18 A C 177.700 - 18 A CA 52.958 - 18 A CB 18.498 - 18 A N 120.220 - 19 G HN 7.840 - 19 G C 173.400 - 19 G CA 44.388 - 19 G N 106.120 - 20 N HN 8.240 - 20 N C 173.000 - 20 N CA 53.328 - 20 N CB 38.868 - 20 N N 119.020 - 21 E HN 8.420 - 21 E C 175.500 - 21 E CA 54.538 - 21 E CB 33.478 - 21 E N 118.220 - 22 F HN 8.560 - 22 F C 172.000 - 22 F CA 55.998 - 22 F CB 40.268 - 22 F N 117.820 - 23 Q HN 8.600 - 23 Q C 176.200 - 23 Q CA 54.738 - 23 Q CB 32.038 - 23 Q N 118.420 - 24 V HN 8.710 - 24 V C 174.100 - 24 V CA 59.678 - 24 V CB 35.318 - 24 V N 115.220 - 31 S C 174.900 - 31 S CA 56.108 - 31 S CB 67.098 - 32 V HN 9.460 - 32 V C 177.500 - 32 V CA 67.128 - 32 V CB 31.638 - 32 V N 122.320 - 33 S HN 8.570 - 33 S C 177.500 - 33 S CA 62.228 - 33 S CB 62.348 - 33 S N 115.920 - 34 E HN 7.850 - 34 E C 178.900 - 34 E CA 59.398 - 34 E CB 29.618 - 34 E N 123.820 - 35 L HN 7.860 - 35 L C 177.900 - 35 L CA 58.588 - 35 L CB 41.428 - 35 L N 123.420 - 36 K HN 8.800 - 36 K C 179.600 - 36 K CA 59.508 - 36 K CB 33.478 - 36 K N 118.120 - 37 A HN 7.930 - 37 A C 181.100 - 37 A CA 55.188 - 37 A CB 17.918 - 37 A N 121.520 - 38 Q HN 7.970 - 38 Q C 179.100 - 38 Q CA 58.488 - 38 Q CB 29.048 - 38 Q N 118.820 - 39 I HN 8.190 - 39 I C 178.100 - 39 I CA 66.948 - 39 I CB 37.088 - 39 I N 122.620 - 40 T HN 9.030 - 40 T C 177.300 - 40 T CA 67.248 - 40 T CB 68.678 - 40 T N 120.420 - 41 Q HN 7.780 - 41 Q C 176.800 - 41 Q CA 58.748 - 41 Q CB 28.508 - 41 Q N 120.320 - 42 K HN 7.550 - 42 K C 178.200 - 42 K CA 57.988 - 42 K CB 33.158 - 42 K N 117.720 - 43 I HN 8.130 - 43 I C 177.600 - 43 I CA 60.908 - 43 I CB 40.348 - 43 I N 108.220 - 44 G HN 8.180 - 44 G C 173.700 - 44 G CA 46.078 - 44 G N 112.020 - 45 V HN 6.030 - 45 V C 175.500 - 45 V CA 60.508 - 45 V CB 33.218 - 45 V N 115.620 - 46 H HN 8.210 - 46 H C 176.400 - 46 H CA 57.138 - 46 H CB 32.218 - 46 H N 127.620 - 47 A HN 9.290 - 47 A C 181.500 - 47 A CA 56.498 - 47 A CB 17.978 - 47 A N 126.920 - 48 F HN 9.000 - 48 F C 175.500 - 48 F CA 59.308 - 48 F CB 36.708 - 48 F N 114.820 - 49 Q HN 6.870 - 49 Q C 174.800 - 49 Q CA 55.908 - 49 Q CB 31.398 - 49 Q N 118.320 - 50 Q HN 7.320 - 50 Q C 175.600 - 50 Q CA 56.358 - 50 Q CB 30.318 - 50 Q N 117.620 - 51 R HN 8.850 - 51 R C 175.600 - 51 R CA 55.028 - 51 R CB 30.338 - 51 R N 125.220 - 52 L HN 8.780 - 52 L C 176.300 - 52 L CA 53.678 - 52 L CB 46.568 - 52 L N 126.320 - 53 A HN 8.660 - 53 A C 175.600 - 53 A CA 50.608 - 53 A CB 22.788 - 53 A N 124.820 - 54 V HN 8.970 - 54 V C 174.900 - 54 V CA 64.798 - 54 V CB 32.798 - 54 V N 122.420 - 55 H HN 8.200 - 55 H C 175.000 - 55 H CA 53.168 - 55 H CB 34.008 - 55 H N 128.320 - 56 P C 177.300 - 56 P CA 63.588 - 56 P CB 33.908 - 57 S HN 7.780 - 57 S C 175.800 - 57 S CA 60.658 - 57 S CB 63.028 - 57 S N 120.320 - 58 G HN 8.800 - 58 G C 174.100 - 58 G CA 44.998 - 58 G N 110.720 - 59 V HN 7.310 - 59 V C 175.300 - 59 V CA 63.178 - 59 V CB 32.678 - 59 V N 121.720 - 60 A HN 8.570 - 60 A C 178.800 - 60 A CA 52.678 - 60 A CB 19.168 - 60 A N 129.620 - 61 L HN 8.110 - 61 L C 177.100 - 61 L CA 54.868 - 61 L CB 41.978 - 61 L N 121.420 - 72 L HN 7.110 - 72 L C 174.900 - 72 L CA 53.398 - 72 L CB 43.038 - 72 L N 119.820 - 73 G HN 7.680 - 73 G CA 43.198 - 73 G N 107.720 - 75 G HN 9.100 - 75 G C 175.300 - 75 G CA 44.898 - 75 G N 114.220 - 76 S HN 8.170 - 76 S C 171.600 - 76 S CA 60.688 - 76 S CB 64.738 - 76 S N 118.020 - 77 T HN 8.940 - 77 T C 173.100 - 77 T CA 61.748 - 77 T CB 71.168 - 77 T N 118.320 - 78 V HN 8.960 - 78 V C 172.700 - 78 V CA 58.928 - 78 V CB 35.188 - 78 V N 121.020 - 79 L HN 9.300 - 79 L C 175.300 - 79 L CA 53.168 - 79 L CB 44.198 - 79 L N 125.720 - 80 L HN 8.770 - 80 L C 174.000 - 80 L CA 53.408 - 80 L CB 44.398 - 80 L N 127.620 - 81 V HN 8.870 - 81 V C 173.500 - 81 V CA 61.958 - 81 V CB 34.788 - 81 V N 129.320 - 82 V HN 8.430 - 82 V C 175.600 - 82 V CA 61.318 - 82 V CB 32.968 - 82 V N 126.320 - 83 D HN 9.020 - 83 D C 175.600 - 83 D CA 52.938 - 83 D CB 41.878 - 83 D N 131.220 - 84 K HN 8.710 - 84 K C 177.200 - 84 K CA 58.568 - 84 K CB 32.568 - 84 K N 124.320 - 86 D HN 8.240 - 86 D C 176.000 - 86 D CA 53.648 - 86 D CB 41.638 - 86 D N 117.920 - 87 E HN 8.350 - 87 E C 174.600 - 87 E CA 55.188 - 87 E CB 28.698 - 87 E N 121.520 - 88 P C 175.800 - 88 P CA 62.788 - 88 P CB 32.358 - 89 L HN 9.160 - 89 L C 174.200 - 89 L CA 54.908 - 89 L CB 44.148 - 89 L N 121.220 - 90 S HN 8.370 - 90 S C 173.700 - 90 S CA 57.528 - 90 S CB 64.588 - 90 S N 117.120 - 91 I HN 9.010 - 91 I C 173.000 - 91 I CA 59.428 - 91 I CB 42.128 - 91 I N 118.320 - 92 L HN 8.800 - 92 L C 176.600 - 92 L CA 53.518 - 92 L CB 43.998 - 92 L N 121.420 - 93 V HN 8.710 - 93 V C 176.300 - 93 V CA 60.608 - 93 V CB 32.598 - 93 V N 118.920 - 94 R HN 8.870 - 94 R C 175.200 - 94 R CA 54.538 - 94 R CB 32.158 - 94 R N 131.620 - 95 N HN 8.370 - 95 N C 175.100 - 95 N CA 51.138 - 95 N CB 37.918 - 95 N N 125.120 - 96 N HN 8.610 - 96 N C 175.300 - 96 N CA 55.358 - 96 N CB 37.828 - 96 N N 115.320 - 97 K HN 7.650 - 97 K C 176.700 - 97 K CA 55.348 - 97 K CB 32.108 - 97 K N 119.320 - 98 G HN 7.880 - 98 G C 173.200 - 98 G CA 44.588 - 98 G N 107.520 - 99 R HN 7.770 - 99 R C 177.000 - 99 R CA 55.148 - 99 R CB 31.428 - 99 R N 122.320 - 100 S HN 9.360 - 100 S C 173.400 - 100 S CA 58.148 - 100 S CB 64.948 - 100 S N 127.320 - 101 S HN 8.040 - 101 S C 171.500 - 101 S CA 58.128 - 101 S CB 65.428 - 101 S N 120.520 - 102 T HN 8.310 - 102 T C 173.800 - 102 T CA 62.218 - 102 T CB 69.568 - 102 T N 119.120 - 103 Y HN 9.250 - 103 Y C 173.600 - 103 Y CA 57.068 - 103 Y CB 41.168 - 103 Y N 125.820 - 104 E HN 8.760 - 104 E C 176.200 - 104 E CA 55.738 - 104 E CB 30.168 - 104 E N 124.020 - 105 V HN 9.320 - 105 V C 173.700 - 105 V CA 58.498 - 105 V CB 36.318 - 105 V N 121.120 - 106 R HN 7.640 - 106 R C 177.800 - 106 R CA 54.268 - 106 R CB 34.398 - 106 R N 114.620 - 107 L HN 9.850 - 107 L C 176.000 - 107 L CA 56.858 - 107 L CB 40.938 - 107 L N 120.720 - 108 T HN 7.120 - 108 T C 175.900 - 108 T CA 61.868 - 108 T CB 69.038 - 108 T N 101.920 - 109 Q HN 7.610 - 109 Q C 174.800 - 109 Q CA 54.898 - 109 Q CB 29.138 - 109 Q N 122.320 - 110 T HN 8.490 - 110 T C 176.500 - 110 T CA 60.778 - 110 T CB 71.558 - 110 T N 110.420 - 111 V HN 8.450 - 111 V C 178.600 - 111 V CA 66.558 - 111 V CB 31.708 - 111 V N 122.520 - 112 A HN 9.120 - 112 A C 179.600 - 112 A CA 55.378 - 112 A CB 18.248 - 112 A N 122.320 - 113 H HN 8.050 - 113 H C 178.600 - 113 H CA 59.848 - 113 H CB 29.818 - 113 H N 120.120 - 114 L HN 7.760 - 114 L C 178.700 - 114 L CA 57.728 - 114 L CB 40.898 - 114 L N 121.920 - 115 K HN 9.280 - 115 K C 178.500 - 115 K CA 61.408 - 115 K CB 31.238 - 115 K N 118.820 - 116 Q HN 7.940 - 116 Q C 179.500 - 116 Q CA 61.398 - 116 Q CB 27.698 - 116 Q N 118.820 - 117 Q HN 7.650 - 117 Q C 179.400 - 117 Q CA 59.458 - 117 Q CB 30.198 - 117 Q N 121.020 - 118 V HN 8.450 - 118 V C 178.000 - 118 V CA 64.448 - 118 V CB 32.828 - 118 V N 123.420 - 119 S HN 9.140 - 119 S C 178.700 - 119 S CA 61.198 - 119 S CB 64.358 - 119 S N 115.220 - 120 G HN 7.810 - 120 G C 174.800 - 120 G CA 46.158 - 120 G N 105.820 - 121 L HN 7.580 - 121 L C 179.900 - 121 L CA 58.218 - 121 L CB 42.528 - 121 L N 123.320 - 122 E HN 8.970 - 122 E C 177.900 - 122 E CA 56.318 - 122 E CB 29.228 - 122 E N 115.620 - 123 G HN 7.950 - 123 G C 173.900 - 123 G CA 45.878 - 123 G N 108.620 - 124 V HN 6.850 - 124 V C 175.000 - 124 V CA 60.208 - 124 V CB 35.068 - 124 V N 117.720 - 125 Q HN 8.750 - 125 Q C 176.700 - 125 Q CA 57.378 - 125 Q CB 29.598 - 125 Q N 128.420 - 126 D HN 8.690 - 126 D C 175.400 - 126 D CA 57.208 - 126 D CB 40.798 - 126 D N 120.720 - 127 D HN 8.260 - 127 D C 177.200 - 127 D CA 54.348 - 127 D CB 39.608 - 127 D N 113.820 - 128 L HN 8.100 - 128 L C 176.000 - 128 L CA 54.598 - 128 L CB 42.048 - 128 L N 118.820 - 129 F HN 7.500 - 129 F C 171.900 - 129 F CA 55.808 - 129 F CB 43.008 - 129 F N 114.420 - 130 W HN 9.170 - 130 W C 173.400 - 130 W CA 55.938 - 130 W CB 32.578 - 130 W N 119.120 - 131 L HN 10.080 - 131 L C 176.500 - 131 L CA 52.758 - 131 L CB 44.168 - 131 L N 123.720 - 132 T HN 8.830 - 132 T C 173.400 - 132 T CA 59.068 - 132 T CB 72.728 - 132 T N 110.420 - 133 F HN 8.680 - 133 F C 174.600 - 133 F CA 56.348 - 133 F CB 42.818 - 133 F N 120.120 - 134 E HN 9.270 - 134 E C 176.200 - 134 E CA 56.728 - 134 E CB 26.648 - 134 E N 128.620 - 135 G HN 8.510 - 135 G C 173.600 - 135 G CA 44.388 - 135 G N 103.420 - 136 K HN 7.880 - 136 K C 173.800 - 136 K CA 53.288 - 136 K CB 33.728 - 136 K N 123.820 - 137 P C 175.700 - 137 P CA 62.348 - 137 P CB 31.788 - 138 L HN 8.540 - 138 L C 175.700 - 138 L CA 54.018 - 138 L CB 41.368 - 138 L N 123.620 - 139 E HN 8.670 - 139 E C 175.700 - 139 E CA 56.838 - 139 E CB 30.578 - 139 E N 125.920 - 140 D HN 8.280 - 140 D C 176.200 - 140 D CA 57.738 - 140 D CB 41.508 - 140 D N 121.220 - 141 Q HN 8.750 - 141 Q C 176.200 - 141 Q CA 56.318 - 141 Q CB 28.088 - 141 Q N 113.120 - 142 L HN 8.000 - 142 L C 173.800 - 142 L CA 52.948 - 142 L CB 41.328 - 142 L N 123.320 - 143 P C 177.600 - 143 P CA 61.298 - 143 P CB 31.428 - 144 L HN 8.820 - 144 L C 179.800 - 144 L CA 57.648 - 144 L CB 41.508 - 144 L N 121.620 - 145 G HN 8.940 - 145 G C 175.300 - 145 G CA 45.328 - 145 G N 102.620 - 146 E HN 7.430 - 146 E C 176.500 - 146 E CA 57.388 - 146 E CB 28.808 - 146 E N 120.520 - 147 Y HN 7.440 - 147 Y C 176.400 - 147 Y CA 58.458 - 147 Y CB 38.938 - 147 Y N 114.820 - 148 G HN 7.380 - 148 G C 174.300 - 148 G CA 46.318 - 148 G N 105.920 - 149 L HN 5.990 - 149 L C 174.300 - 149 L CA 55.778 - 149 L CB 42.578 - 149 L N 116.520 - 150 K HN 7.800 - 150 K C 172.900 - 150 K CA 52.988 - 150 K CB 33.518 - 150 K N 120.620 - 151 P C 177.800 - 151 P CA 64.588 - 151 P CB 30.998 - 152 L HN 9.800 - 152 L C 176.100 - 152 L CA 56.698 - 152 L CB 38.018 - 152 L N 119.020 - 153 S HN 8.320 - 153 S C 172.000 - 153 S CA 61.538 - 153 S CB 65.098 - 153 S N 117.320 - 154 T HN 8.570 - 154 T C 173.000 - 154 T CA 62.658 - 154 T CB 69.858 - 154 T N 117.720 - 155 V HN 9.160 - 155 V C 174.100 - 155 V CA 60.448 - 155 V CB 34.018 - 155 V N 128.720 - 156 F HN 9.170 - 156 F C 175.100 - 156 F CA 56.648 - 156 F CB 39.668 - 156 F N 125.420 - 157 M HN 8.110 - 157 M C 174.000 - 157 M CA 55.928 - 157 M CB 34.868 - 157 M N 120.320 - 158 N HN 8.500 - 158 N C 172.500 - 158 N CA 52.028 - 158 N CB 39.548 - 158 N N 123.620 - 159 L HN 8.650 - 159 L C 177.200 - 159 L CA 54.608 - 159 L CB 42.398 - 159 L N 122.820 - 162 R HN 8.480 - 162 R C 176.600 - 162 R CA 56.288 - 162 R CB 30.698 - 162 R N 123.020 - 163 G HN 8.510 - 163 G C 173.500 - 163 G CA 44.548 - 163 G N 111.720 - 164 G HN 7.980 - 164 G CA 45.318 - 164 G N 115.820 - -S2 -8 0.550483131504 M -9 0.617007776839 G -12 0.880427244837 L -13 0.8857477361 T -14 0.883167882384 V -15 0.866387350763 K -16 0.823498592896 M -17 0.782197516274 L -18 0.723046248008 A -19 0.717763074157 G -20 0.742805739868 N -21 0.805303950415 E -22 0.854651483227 F -23 0.877992055864 Q -24 0.905746866658 V -31 0.894703377694 S -32 0.906517294954 V -33 0.909069367236 S -34 0.905295478822 E -35 0.900129421808 L -36 0.901709952907 K -37 0.906127290733 A -38 0.913008948685 Q -39 0.91668972383 I -40 0.9117923763 T -41 0.881124023524 Q -42 0.833831488573 K -43 0.810524735642 I -44 0.820208781664 G -45 0.866514783713 V -46 0.898360214805 H -47 0.90956556697 A -48 0.869797288131 F -49 0.825349387142 Q -50 0.791199760761 Q -51 0.804253088719 R -52 0.836023389017 L -53 0.871452435379 A -54 0.870013766998 V -55 0.856122635541 H -56 0.795442311091 P -57 0.763816979623 S -58 0.681037620147 G -59 0.639750049819 V -60 0.546624518598 A -61 0.51249864825 L -72 0.867173732328 L -73 0.821520116342 G -75 0.805550888278 G -76 0.849110820038 S -77 0.872117942726 T -78 0.904575800556 V -79 0.905162215165 L -80 0.896933583117 L -81 0.867113881683 V -82 0.82117389984 V -83 0.794691891543 D -84 0.788205554143 K -86 0.791000119421 D -87 0.785802942799 E -88 0.78602188537 P -89 0.820017047739 L -90 0.842961109233 S -91 0.868385254985 I -92 0.849275086545 L -93 0.829214519414 V -94 0.80931213312 R -95 0.799048395159 N -96 0.788445786084 N -97 0.77238131512 K -98 0.765443425139 G -99 0.780517218935 R -100 0.795578640144 S -101 0.81724491097 S -102 0.789417978047 T -103 0.814542355493 Y -104 0.834383974754 E -105 0.901554542138 V -106 0.902054025521 R -107 0.886162884794 L -108 0.852439694268 T -109 0.845086678972 Q -110 0.857061430275 T -111 0.891093532732 V -112 0.908789087045 A -113 0.920793044927 H -114 0.922314338662 L -115 0.930291397902 K -116 0.929339311491 Q -117 0.921186667637 Q -118 0.892658436012 V -119 0.876408866195 S -120 0.844405480096 G -121 0.826047699235 L -122 0.809764368927 E -123 0.810659103551 G -124 0.831455259962 V -125 0.839463789155 Q -126 0.849090090514 D -127 0.851328858004 D -128 0.867632452326 L -129 0.894831960252 F -130 0.907609058801 W -131 0.908785146532 L -132 0.891075153265 T -133 0.858090925918 F -134 0.810301051668 E -135 0.7668146077 G -136 0.755005786138 K -137 0.756041463653 P -138 0.793284511316 L -139 0.811005794416 E -140 0.83689906631 D -141 0.795695759812 Q -142 0.787232113747 L -143 0.781809089448 P -144 0.809206363859 L -145 0.787022842505 G -146 0.761318969416 E -147 0.759357589157 Y -148 0.790486649524 G -149 0.829208817696 L -150 0.847586313977 K -151 0.863351233091 P -152 0.873348316606 L -153 0.878803273638 S -154 0.863725238247 T -155 0.853550898771 V -156 0.831299115129 F -157 0.808755204836 M -158 0.757813233324 N -159 0.636135872453 L -162 0.465462248475 R -163 0.5839341515 G -164 0.686336954878 G - -pH -6.50 diff --git a/train_model/shifts/5665.tab b/train_model/shifts/5665.tab deleted file mode 100644 index f945d18..0000000 --- a/train_model/shifts/5665.tab +++ /dev/null @@ -1,264 +0,0 @@ - -DATA SEQUENCE TDKRKDGSGK LLYCSFCGKS QHEVRKLIAG PSVYICDECV DLCNDIIREE -DATA SEQUENCE IKEVAPHR - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 11 L N 124.564 - 11 L CA 54.598 - 11 L HA 4.239 - 11 L CB 42.900 - 11 L C 175.099 - 12 L N 122.606 - 12 L HN 7.845 - 12 L CA 53.114 - 12 L HA 4.254 - 12 L CB 43.576 - 12 L CG 26.340 - 12 L C 172.905 - 13 Y N 116.340 - 13 Y HN 7.576 - 13 Y CA 55.500 - 13 Y HA 4.873 - 13 Y CB 41.727 - 13 Y C 175.407 - 14 C N 122.868 - 14 C HN 9.166 - 14 C CA 61.103 - 14 C HA 4.025 - 14 C CB 31.357 - 14 C C 178.736 - 15 S HN 9.607 - 15 S CA 61.547 - 15 S HA 4.427 - 15 S CB 62.986 - 15 S C 173.277 - 16 F N 122.393 - 16 F HN 9.920 - 16 F CA 61.121 - 16 F HA 4.211 - 16 F CB 41.318 - 16 F C 177.068 - 17 C N 118.657 - 17 C HN 8.689 - 17 C CA 58.878 - 17 C HA 4.997 - 17 C CB 32.920 - 17 C C 175.201 - 18 G N 112.516 - 18 G HN 7.648 - 18 G CA 46.407 - 18 G HA3 3.965 - 18 G HA2 4.229 - 18 G C 174.787 - 19 K N 123.321 - 19 K HN 8.758 - 19 K CA 58.806 - 19 K HA 4.337 - 19 K CB 34.163 - 19 K CG 27.708 - 19 K C 176.700 - 20 S N 116.658 - 20 S HN 9.117 - 20 S CA 57.273 - 20 S HA 4.504 - 20 S CB 66.155 - 20 S C 176.690 - 21 Q N 117.211 - 21 Q HN 8.129 - 21 Q CA 57.833 - 21 Q HA 3.757 - 21 Q CB 29.021 - 21 Q CG 33.200 - 21 Q C 175.843 - 22 H N 115.527 - 22 H HN 7.547 - 22 H CA 56.573 - 22 H HA 4.793 - 22 H CB 30.937 - 22 H C 177.018 - 23 E N 118.288 - 23 E HN 7.869 - 23 E CA 56.321 - 23 E HA 4.443 - 23 E CB 32.409 - 23 E CG 37.362 - 23 E C 175.638 - 24 V N 111.116 - 24 V HN 6.985 - 24 V CA 58.835 - 24 V HA 4.909 - 24 V CB 33.620 - 24 V C 175.377 - 25 R N 122.511 - 25 R HN 9.099 - 25 R CA 58.393 - 25 R HA 4.255 - 25 R CB 30.688 - 25 R CG 27.565 - 25 R C 178.405 - 26 K N 119.925 - 26 K HN 8.538 - 26 K CA 54.896 - 26 K HA 4.503 - 26 K CB 36.732 - 26 K CG 28.721 - 26 K C 173.128 - 27 L N 124.916 - 27 L HN 8.459 - 27 L CA 53.355 - 27 L HA 4.815 - 27 L CB 44.467 - 27 L C 175.867 - 28 I N 128.928 - 28 I HN 9.439 - 28 I CA 61.459 - 28 I HA 4.215 - 28 I CB 38.190 - 28 I C 175.364 - 29 A N 129.946 - 29 A HN 8.607 - 29 A CA 52.192 - 29 A HA 4.776 - 29 A CB 21.504 - 29 A C 178.427 - 30 G N 113.524 - 30 G HN 8.337 - 30 G CA 44.264 - 30 G HA3 4.570 - 30 G HA2 3.120 - 31 P CA 63.622 - 31 P HA 4.450 - 31 P CB 29.423 - 31 P CG 27.609 - 31 P C 175.469 - 32 S N 116.123 - 32 S HN 8.154 - 32 S CA 58.806 - 32 S CB 62.489 - 32 S C 172.918 - 33 V N 113.846 - 33 V HN 6.446 - 33 V CA 59.238 - 33 V HA 4.281 - 33 V CB 34.814 - 33 V C 171.949 - 34 Y N 119.897 - 34 Y HN 8.658 - 34 Y CA 57.072 - 34 Y HA 5.676 - 34 Y CB 43.726 - 34 Y C 175.940 - 35 I N 121.429 - 35 I HN 9.391 - 35 I CA 60.082 - 35 I HA 6.133 - 35 I CB 41.716 - 35 I C 173.077 - 36 C HN 9.012 - 36 C CA 56.877 - 36 C HA 5.983 - 36 C CB 34.608 - 36 C C 175.944 - 37 D N 116.087 - 37 D HN 8.993 - 37 D CA 57.280 - 37 D HA 4.641 - 37 D CB 41.471 - 37 D C 177.644 - 38 E N 123.464 - 38 E HN 8.184 - 38 E CA 59.234 - 38 E HA 4.217 - 38 E CB 28.836 - 38 E CG 36.310 - 38 E C 171.203 - 39 C HN 9.201 - 39 C CA 65.571 - 39 C HA 4.030 - 39 C CB 27.364 - 39 C C 179.044 - 40 V N 123.028 - 40 V HN 8.533 - 40 V CA 68.368 - 40 V HA 3.204 - 40 V CB 31.139 - 40 V C 177.540 - 41 D N 119.752 - 41 D HN 7.465 - 41 D CA 58.067 - 41 D HA 4.483 - 41 D CB 40.539 - 41 D C 178.935 - 42 L N 120.851 - 42 L HN 7.562 - 42 L CA 58.175 - 42 L HA 4.198 - 42 L CB 41.622 - 42 L C 173.309 - 43 C N 117.822 - 43 C HN 8.311 - 43 C CA 64.330 - 43 C HA 3.916 - 43 C CB 27.390 - 43 C C 174.647 - 44 N N 118.807 - 44 N HN 8.490 - 44 N CA 56.397 - 44 N HA 4.303 - 44 N CB 38.264 - 44 N C 177.997 - 45 D N 121.320 - 45 D HN 7.781 - 45 D CA 57.680 - 45 D HA 4.404 - 45 D CB 40.444 - 45 D C 178.751 - 46 I N 121.342 - 46 I HN 7.893 - 46 I CA 64.874 - 46 I HA 3.773 - 46 I CB 38.527 - 46 I C 179.236 - -S2 -11 0.827754088473 L -12 0.848043422915 L -13 0.870958295337 Y -14 0.88869426161 C -15 0.871510739665 S -16 0.846188394148 F -17 0.794188767914 C -18 0.764757560295 G -19 0.754349082376 K -20 0.781564784578 S -21 0.79653710067 Q -22 0.825263362439 H -23 0.837230913457 E -24 0.871170435428 V -25 0.867818286809 R -26 0.862271725299 K -27 0.82876919554 L -28 0.816048983403 I -29 0.8037848236 A -30 0.805872339726 G -31 0.813322583706 P -32 0.840054619415 S -33 0.885649028212 V -34 0.920039151711 Y -35 0.938254679227 I -36 0.933877138617 C -37 0.931482726693 D -38 0.930571383623 E -39 0.937308765571 C -40 0.935865296037 V -41 0.929494947032 D -42 0.915798220225 L -43 0.911398132402 C -44 0.907782559207 N -45 0.910339066366 D -46 0.908710172954 I - -pH -7.50 diff --git a/train_model/shifts/5666.tab b/train_model/shifts/5666.tab deleted file mode 100644 index 690075e..0000000 --- a/train_model/shifts/5666.tab +++ /dev/null @@ -1,1202 +0,0 @@ -REMARK 2 S C 174.370 30.223 14.601 -REMARK 3 K N 122.587 28.913 14.601 -REMARK 3 K HN 8.547 28.913 14.601 -REMARK 3 K CA 56.870 28.913 14.601 -REMARK 3 K C 178.160 28.913 14.601 -REMARK 3 K CB 33.710 28.913 14.601 -REMARK 155 D N 122.887 23.577 14.601 -REMARK 155 D HN 8.831 23.577 14.601 -REMARK 155 D CA 52.560 23.577 14.601 -REMARK 155 D C 176.620 23.577 14.601 -REMARK 155 D CB 41.470 23.577 14.601 -REMARK 156 K N 123.627 28.653 14.601 -REMARK 156 K HN 8.784 28.653 14.601 -REMARK 156 K CA 59.710 28.653 14.601 -REMARK 156 K C 178.920 28.653 14.601 -REMARK 156 K CB 32.410 28.653 14.601 -REMARK 157 Q N 118.257 32.453 14.601 -REMARK 157 Q HN 8.380 32.453 14.601 -REMARK 157 Q CA 58.530 32.453 14.601 -REMARK 157 Q C 177.410 32.453 14.601 -REMARK 157 Q CB 28.590 32.453 14.601 -REMARK 158 K N 116.597 29.677 14.601 -REMARK 158 K HN 7.200 29.677 14.601 -REMARK 158 K CA 55.160 29.677 14.601 -REMARK 158 K C 175.720 29.677 14.601 -REMARK 158 K CB 32.910 29.677 14.601 -REMARK 159 N N 118.837 23.677 14.601 -REMARK 159 N HN 7.854 23.677 14.601 -REMARK 159 N CA 54.370 23.677 14.601 -REMARK 159 N C 172.300 23.677 14.601 -REMARK 159 N CB 38.270 23.677 14.601 -REMARK 190 D N 117.587 27.697 14.601 -REMARK 190 D HN 8.271 27.697 14.601 -REMARK 190 D CA 53.960 27.697 14.601 -REMARK 190 D C 177.360 27.697 14.601 -REMARK 190 D CB 41.930 27.697 14.601 -REMARK 191 G N 110.177 24.993 14.601 -REMARK 191 G HN 8.336 24.993 14.601 -REMARK 191 G CA 44.690 24.993 14.601 -REMARK 229 I N 124.797 24.903 14.601 -REMARK 229 I HN 7.080 24.903 14.601 -REMARK 229 I CA 63.320 24.903 14.601 -REMARK 229 I CB 41.030 24.903 14.601 - -DATA SEQUENCE GSKGEELFTG VVPILVELDG DVNGHKFSVS GEGEGDATYG KLTLKFICTT -DATA SEQUENCE GKLPVPWPTL VTTFSYGVQC FSRYPDHMKR HDFFKSAMPE GYVQERTISF -DATA SEQUENCE KDDGNYKTRA EVKFEGDTLV NRIELKGIDF KEDGNILGHK LEYNYNSHNV -DATA SEQUENCE YITADKQKNG IKANFKIRHN IEDGSVQLAD HYQQNTPIGD GPVLLPDNHY -DATA SEQUENCE LSTQSALSKD PNEKRDHMVL LEFVTAAGI - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 4 G N 110.047 - 4 G HN 8.230 - 4 G CA 46.650 - 4 G C 176.010 - 5 E N 120.037 - 5 E HN 8.399 - 5 E CA 59.570 - 5 E C 179.030 - 5 E CB 29.760 - 6 E N 119.247 - 6 E HN 7.969 - 6 E CA 58.400 - 6 E C 177.880 - 6 E CB 29.950 - 7 L N 117.827 - 7 L HN 7.547 - 7 L CA 55.910 - 7 L C 177.240 - 7 L CB 42.170 - 8 F N 114.337 - 8 F HN 7.588 - 8 F CA 58.080 - 8 F C 176.470 - 8 F CB 39.580 - 9 T N 113.837 - 9 T HN 7.436 - 9 T CA 63.920 - 9 T C 174.280 - 9 T CB 69.140 - 10 G N 111.977 - 10 G HN 8.149 - 10 G CA 43.500 - 10 G C 172.490 - 11 V N 121.657 - 11 V HN 8.241 - 11 V CA 63.520 - 11 V C 176.970 - 11 V CB 32.550 - 12 V N 132.237 - 12 V HN 9.034 - 12 V CA 59.390 - 12 V CB 37.480 - 13 P CA 62.810 - 13 P C 175.170 - 13 P CB 33.100 - 14 I N 119.697 - 14 I HN 8.114 - 14 I CA 59.580 - 14 I C 176.240 - 14 I CB 43.440 - 15 L N 129.267 - 15 L HN 8.771 - 15 L CA 54.110 - 15 L C 174.800 - 15 L CB 47.260 - 16 V N 123.037 - 16 V HN 8.667 - 16 V CA 60.270 - 16 V C 174.980 - 16 V CB 36.450 - 17 E N 126.397 - 17 E HN 8.812 - 17 E CA 55.600 - 17 E C 174.120 - 17 E CB 34.590 - 18 L N 125.227 - 18 L HN 9.138 - 18 L CA 54.420 - 18 L C 174.090 - 18 L CB 46.950 - 19 D N 128.597 - 19 D HN 8.166 - 19 D CA 54.150 - 19 D C 174.740 - 19 D CB 43.850 - 20 G N 110.897 - 20 G HN 8.454 - 20 G CA 43.300 - 20 G C 172.320 - 21 D N 120.807 - 21 D HN 7.076 - 21 D CA 53.600 - 21 D C 176.600 - 22 V N 124.097 - 22 V HN 8.636 - 22 V CA 61.130 - 22 V C 175.180 - 22 V CB 35.000 - 23 N N 127.857 - 23 N HN 9.077 - 23 N CA 54.560 - 23 N C 174.030 - 23 N CB 37.150 - 24 G N 104.827 - 24 G HN 8.176 - 24 G CA 45.230 - 24 G C 174.660 - 25 H N 121.437 - 25 H HN 8.082 - 25 H CA 55.250 - 25 H C 175.020 - 25 H CB 29.430 - 26 K N 126.567 - 26 K HN 8.661 - 26 K CA 55.920 - 26 K C 177.270 - 26 K CB 34.030 - 27 F N 118.977 - 27 F HN 8.419 - 27 F CA 55.980 - 27 F C 172.650 - 27 F CB 41.620 - 28 S N 114.937 - 28 S HN 7.886 - 28 S CA 57.630 - 28 S C 173.300 - 28 S CB 66.190 - 29 V N 122.997 - 29 V HN 9.057 - 29 V CA 60.830 - 29 V C 174.550 - 29 V CB 38.370 - 30 S N 122.897 - 30 S HN 8.778 - 30 S CA 57.100 - 30 S C 173.900 - 30 S CB 66.190 - 31 G N 112.547 - 31 G HN 9.795 - 31 G CA 44.790 - 31 G C 171.800 - 32 E N 117.647 - 32 E HN 8.133 - 32 E CA 54.430 - 32 E C 175.540 - 32 E CB 34.320 - 33 G N 109.997 - 33 G HN 8.091 - 33 G CA 45.500 - 33 G C 172.410 - 34 E N 122.197 - 34 E HN 8.772 - 34 E CA 55.220 - 34 E C 174.180 - 34 E CB 33.820 - 35 G N 108.837 - 35 G HN 8.752 - 35 G CA 43.470 - 35 G C 171.740 - 36 D N 122.637 - 36 D HN 8.918 - 36 D CA 52.460 - 36 D C 177.710 - 36 D CB 43.100 - 37 A N 130.607 - 37 A HN 10.714 - 37 A CA 54.160 - 37 A C 178.720 - 37 A CB 21.060 - 38 T N 116.317 - 38 T HN 9.027 - 38 T CA 66.410 - 38 T C 175.350 - 38 T CB 68.240 - 39 Y N 117.017 - 39 Y HN 7.067 - 39 Y CA 58.430 - 39 Y C 176.710 - 39 Y CB 41.320 - 40 G N 112.507 - 40 G HN 8.536 - 40 G CA 46.230 - 40 G C 173.680 - 41 K N 118.497 - 41 K HN 7.829 - 41 K CA 54.980 - 41 K CB 38.200 - 42 L N 125.667 - 42 L HN 8.865 - 42 L CA 54.380 - 42 L C 175.380 - 42 L CB 46.790 - 43 T N 115.447 - 43 T HN 7.995 - 43 T CA 60.510 - 43 T C 173.950 - 43 T CB 70.660 - 44 L N 125.827 - 44 L HN 8.857 - 44 L CA 54.080 - 44 L C 173.610 - 44 L CB 50.930 - 45 K N 120.637 - 45 K HN 7.932 - 45 K CA 55.050 - 45 K C 174.430 - 45 K CB 35.660 - 46 F N 124.947 - 46 F HN 8.952 - 46 F CA 56.150 - 46 F C 174.520 - 46 F CB 43.080 - 47 I N 118.937 - 47 I HN 9.260 - 47 I CA 59.480 - 47 I C 176.100 - 47 I CB 42.840 - 48 C N 126.077 - 48 C HN 8.873 - 48 C CA 59.070 - 48 C CB 27.490 - 49 T N 122.467 - 49 T HN 8.554 - 49 T CA 63.640 - 49 T C 176.140 - 49 T CB 68.290 - 50 T N 110.707 - 50 T HN 8.017 - 50 T CA 61.550 - 50 T C 174.240 - 50 T CB 69.190 - 51 G N 111.007 - 51 G HN 7.361 - 51 G CA 44.960 - 51 G C 172.370 - 52 K N 126.157 - 52 K HN 8.426 - 52 K CA 55.030 - 52 K C 177.560 - 52 K CB 33.860 - 53 L N 133.207 - 53 L HN 9.471 - 53 L CA 53.450 - 53 L CB 42.670 - 56 P CA 64.310 - 56 P C 175.140 - 56 P CB 31.940 - 57 W N 107.517 - 57 W HN 6.082 - 57 W CA 56.560 - 57 W CB 32.450 - 58 P CA 65.940 - 58 P C 179.840 - 58 P CB 32.930 - 59 T N 103.877 - 59 T HN 7.666 - 59 T CA 64.610 - 59 T C 174.560 - 59 T CB 69.160 - 60 L N 119.947 - 60 L HN 7.599 - 60 L CA 54.540 - 60 L C 175.980 - 60 L CB 44.060 - 61 V N 121.527 - 61 V HN 6.838 - 61 V CA 68.990 - 61 V C 175.920 - 61 V CB 32.930 - 62 T N 105.727 - 62 T HN 7.787 - 62 T CA 63.250 - 62 T CB 68.250 - 63 T N 121.487 - 63 T HN 7.260 - 63 T CA 66.790 - 68 V CA 58.820 - 68 V C 175.440 - 68 V CB 32.970 - 69 Q N 117.847 - 69 Q HN 8.022 - 69 Q CA 58.050 - 69 Q C 175.910 - 69 Q CB 26.720 - 70 C N 116.337 - 70 C HN 7.210 - 70 C CA 57.410 - 70 C C 172.600 - 70 C CB 27.950 - 71 F N 117.707 - 71 F HN 7.646 - 71 F CA 60.890 - 71 F C 172.420 - 71 F CB 38.560 - 72 S N 110.707 - 72 S HN 6.654 - 72 S CA 59.380 - 72 S C 173.790 - 72 S CB 64.250 - 73 R N 126.087 - 73 R HN 8.263 - 73 R CA 55.990 - 73 R C 176.250 - 73 R CB 30.700 - 74 Y N 133.307 - 74 Y HN 9.139 - 74 Y CA 55.450 - 74 Y CB 39.210 - 77 H CA 58.360 - 77 H C 176.100 - 77 H CB 29.750 - 78 M N 118.287 - 78 M HN 8.089 - 78 M CA 55.230 - 78 M CB 34.610 - 79 K N 121.557 - 79 K HN 7.256 - 79 K CA 60.760 - 79 K C 178.620 - 79 K CB 32.990 - 80 R N 116.347 - 80 R HN 8.154 - 80 R CA 57.240 - 80 R C 174.030 - 80 R CB 28.840 - 81 H N 116.597 - 81 H HN 7.617 - 81 H CA 55.170 - 81 H C 174.060 - 81 H CB 31.400 - 82 D N 119.027 - 82 D HN 6.530 - 82 D CA 52.200 - 82 D C 175.290 - 82 D CB 38.350 - 83 F N 126.617 - 83 F HN 8.231 - 83 F CA 60.280 - 83 F C 177.640 - 83 F CB 39.330 - 84 F N 113.607 - 84 F HN 6.847 - 84 F CA 59.790 - 84 F C 177.760 - 84 F CB 38.130 - 85 K N 112.607 - 85 K HN 7.307 - 85 K CA 59.880 - 85 K C 179.170 - 85 K CB 33.230 - 86 S N 115.297 - 86 S HN 6.915 - 86 S CA 60.820 - 86 S C 174.290 - 86 S CB 62.870 - 87 A N 121.307 - 87 A HN 6.703 - 87 A CA 52.150 - 87 A C 176.850 - 87 A CB 19.570 - 88 M N 116.967 - 88 M HN 7.590 - 88 M CA 53.120 - 88 M CB 31.530 - 89 P CA 64.420 - 89 P C 176.730 - 89 P CB 35.840 - 90 E N 127.127 - 90 E HN 9.700 - 90 E CA 61.900 - 90 E C 177.450 - 90 E CB 29.250 - 91 G N 100.977 - 91 G HN 8.610 - 91 G CA 44.700 - 91 G C 174.720 - 92 Y N 112.187 - 92 Y HN 8.752 - 92 Y CA 55.140 - 92 Y C 173.330 - 92 Y CB 41.620 - 93 V N 121.357 - 93 V HN 9.554 - 93 V CA 61.370 - 93 V C 176.920 - 93 V CB 34.120 - 94 Q N 129.337 - 94 Q HN 9.695 - 94 Q CA 55.220 - 94 Q C 175.490 - 94 Q CB 33.850 - 95 E N 132.867 - 95 E HN 9.703 - 95 E CA 55.200 - 95 E C 176.040 - 96 R N 118.617 - 96 R HN 8.714 - 96 R CA 56.120 - 96 R C 177.650 - 96 R CB 35.510 - 97 T N 115.457 - 97 T HN 8.176 - 97 T CA 63.530 - 97 T C 173.650 - 97 T CB 70.950 - 98 I N 128.237 - 98 I HN 9.541 - 98 I CA 60.020 - 98 I C 174.860 - 98 I CB 40.290 - 99 S N 122.477 - 99 S HN 8.779 - 99 S CA 56.520 - 99 S C 174.970 - 99 S CB 63.610 - 100 F N 128.937 - 100 F HN 8.607 - 100 F CA 58.230 - 100 F C 174.990 - 100 F CB 38.240 - 101 K N 127.737 - 101 K HN 7.715 - 101 K CA 58.670 - 101 K C 177.300 - 101 K CB 33.230 - 102 D N 122.387 - 102 D HN 9.167 - 102 D CA 56.350 - 102 D C 174.270 - 102 D CB 39.940 - 103 D N 123.447 - 103 D HN 8.581 - 103 D CA 53.700 - 103 D C 177.070 - 103 D CB 44.210 - 104 G N 108.597 - 104 G HN 7.718 - 104 G CA 43.620 - 104 G C 171.230 - 105 N N 111.897 - 105 N HN 7.791 - 105 N CA 51.590 - 105 N C 175.670 - 105 N CB 43.380 - 106 Y N 117.277 - 106 Y HN 9.519 - 106 Y CA 52.970 - 106 Y C 175.600 - 106 Y CB 40.450 - 107 K N 123.087 - 107 K HN 9.349 - 107 K CA 55.910 - 107 K C 177.150 - 107 K CB 35.140 - 108 T N 115.227 - 108 T HN 9.225 - 108 T CA 59.550 - 108 T C 173.920 - 108 T CB 71.010 - 109 R N 124.247 - 109 R HN 8.688 - 109 R CA 56.880 - 109 R C 173.520 - 109 R CB 33.060 - 110 A N 131.747 - 110 A HN 9.071 - 110 A CA 49.970 - 110 A C 176.350 - 110 A CB 25.600 - 111 E N 119.817 - 111 E HN 8.548 - 111 E CA 55.860 - 111 E C 174.590 - 111 E CB 33.130 - 112 V N 126.207 - 112 V HN 8.656 - 112 V CA 60.900 - 112 V C 174.750 - 112 V CB 32.750 - 113 K N 120.257 - 113 K HN 8.584 - 113 K CA 55.110 - 113 K C 174.570 - 113 K CB 35.880 - 114 F N 118.437 - 114 F HN 7.626 - 114 F CA 59.300 - 114 F C 177.340 - 114 F CB 39.930 - 115 E N 124.977 - 115 E HN 9.186 - 115 E CA 55.870 - 115 E C 176.870 - 115 E CB 30.180 - 116 G N 116.137 - 116 G HN 8.808 - 116 G CA 46.480 - 116 G C 174.560 - 117 D N 126.797 - 117 D HN 8.536 - 117 D CA 54.410 - 117 D C 175.320 - 117 D CB 41.580 - 118 T N 115.637 - 118 T HN 7.633 - 118 T CA 62.220 - 118 T C 171.480 - 118 T CB 71.510 - 119 L N 131.107 - 119 L HN 8.549 - 119 L CA 52.840 - 119 L C 174.610 - 119 L CB 42.040 - 120 V N 125.727 - 120 V HN 8.931 - 120 V CA 60.500 - 120 V C 174.240 - 120 V CB 34.940 - 121 N N 122.937 - 121 N HN 8.550 - 121 N CA 51.200 - 121 N C 174.300 - 121 N CB 40.830 - 122 R N 125.397 - 122 R HN 8.599 - 122 R CA 56.220 - 122 R C 176.730 - 122 R CB 32.270 - 123 I N 124.367 - 123 I HN 9.314 - 123 I CA 61.850 - 123 I C 175.860 - 123 I CB 44.440 - 124 E N 127.837 - 124 E HN 8.993 - 124 E CA 55.660 - 124 E C 174.640 - 124 E CB 33.210 - 125 L N 127.217 - 125 L HN 8.553 - 125 L CA 54.290 - 125 L C 174.730 - 125 L CB 46.780 - 126 K N 129.327 - 126 K HN 9.064 - 126 K CA 54.970 - 126 K C 175.770 - 126 K CB 36.170 - 127 G N 115.647 - 127 G HN 10.290 - 127 G CA 44.880 - 127 G C 172.570 - 128 I N 125.337 - 128 I HN 9.076 - 128 I CA 60.190 - 128 I C 173.140 - 128 I CB 43.820 - 129 D N 115.847 - 129 D HN 8.554 - 129 D CA 55.780 - 129 D C 175.590 - 129 D CB 38.320 - 130 F N 115.757 - 130 F HN 8.463 - 130 F CA 59.450 - 130 F C 177.860 - 130 F CB 39.500 - 131 K N 123.887 - 131 K HN 9.747 - 131 K CA 55.830 - 131 K CB 34.010 - 132 E N 127.647 - 132 E HN 9.350 - 132 E CA 59.920 - 132 E C 175.690 - 132 E CB 29.670 - 133 D N 114.247 - 133 D HN 8.220 - 133 D CA 52.410 - 133 D C 176.830 - 133 D CB 39.930 - 134 G N 104.947 - 134 G HN 7.107 - 134 G CA 43.690 - 134 G C 174.600 - 135 N N 114.757 - 135 N HN 9.133 - 135 N CA 55.720 - 135 N C 175.360 - 135 N CB 38.560 - 136 I N 116.517 - 136 I HN 7.093 - 136 I CA 64.150 - 136 I C 176.590 - 136 I CB 36.810 - 137 L N 118.247 - 137 L HN 8.937 - 137 L CA 56.640 - 137 L C 178.570 - 137 L CB 40.360 - 138 G N 103.737 - 138 G HN 7.098 - 138 G CA 44.350 - 138 G C 174.170 - 139 H N 116.667 - 139 H HN 7.439 - 139 H CA 58.040 - 139 H C 175.490 - 139 H CB 28.450 - 140 K N 115.237 - 140 K HN 7.841 - 140 K CA 55.200 - 140 K C 175.900 - 140 K CB 33.290 - 141 L N 118.957 - 141 L HN 7.103 - 141 L CA 55.750 - 141 L C 178.370 - 141 L CB 42.380 - 142 E N 121.297 - 142 E HN 8.075 - 142 E CA 56.910 - 142 E C 176.750 - 142 E CB 30.060 - 143 Y N 126.297 - 143 Y HN 9.106 - 143 Y CA 57.360 - 148 H CA 57.110 - 148 H C 173.110 - 148 H CB 33.550 - 149 N N 119.857 - 149 N HN 8.528 - 149 N CA 51.170 - 149 N CB 40.600 - 150 V N 122.357 - 150 V HN 8.558 - 150 V CA 61.790 - 150 V C 175.040 - 150 V CB 33.750 - 151 Y N 127.227 - 151 Y HN 7.521 - 151 Y CA 60.660 - 151 Y C 175.540 - 151 Y CB 38.210 - 152 I N 127.117 - 152 I HN 8.832 - 152 I CA 60.870 - 152 I C 175.380 - 152 I CB 41.140 - 153 T N 119.587 - 153 T HN 8.744 - 153 T CA 59.840 - 153 T C 172.580 - 153 T CB 72.060 - 154 A N 125.817 - 154 A HN 9.065 - 154 A CA 53.050 - 154 A C 176.970 - 154 A CB 20.500 - 160 G N 99.677 - 160 G HN 7.245 - 160 G CA 44.290 - 160 G C 173.230 - 161 I N 110.817 - 161 I HN 7.576 - 161 I CA 58.710 - 161 I C 174.700 - 161 I CB 43.690 - 162 K N 120.867 - 162 K HN 9.100 - 162 K CA 54.850 - 162 K C 174.760 - 162 K CB 37.420 - 163 A N 120.047 - 163 A HN 8.716 - 163 A CA 50.650 - 163 A C 176.120 - 163 A CB 23.430 - 164 N N 117.427 - 164 N HN 8.569 - 164 N CA 53.330 - 164 N C 174.010 - 164 N CB 43.220 - 165 F N 116.397 - 165 F HN 8.087 - 165 F CA 56.940 - 165 F C 172.760 - 165 F CB 39.980 - 166 K N 120.677 - 166 K HN 8.559 - 166 K CA 55.420 - 166 K C 174.820 - 166 K CB 35.620 - 167 I N 124.307 - 167 I HN 7.984 - 167 I CA 56.210 - 167 I C 175.360 - 167 I CB 38.000 - 168 R N 127.877 - 168 R HN 10.221 - 168 R CA 54.920 - 168 R C 175.700 - 168 R CB 31.070 - 169 H N 124.827 - 169 H HN 8.779 - 169 H CA 54.430 - 169 H C 174.460 - 169 H CB 30.030 - 170 N N 126.897 - 170 N HN 9.531 - 170 N CA 55.020 - 170 N C 175.870 - 170 N CB 37.890 - 171 I N 125.917 - 171 I HN 8.554 - 171 I CA 59.920 - 171 I C 177.240 - 171 I CB 38.080 - 172 E N 124.897 - 172 E HN 8.476 - 172 E CA 59.440 - 172 E C 175.900 - 172 E CB 30.230 - 173 D N 118.147 - 173 D HN 7.327 - 173 D CA 53.890 - 173 D C 177.320 - 173 D CB 40.440 - 174 G N 109.437 - 174 G HN 8.279 - 174 G CA 44.650 - 174 G C 174.810 - 175 S N 118.247 - 175 S HN 8.082 - 175 S CA 58.280 - 175 S C 172.790 - 175 S CB 64.320 - 176 V N 116.307 - 176 V HN 8.108 - 176 V CA 61.030 - 176 V C 175.180 - 176 V CB 36.610 - 177 Q N 127.447 - 177 Q HN 9.389 - 177 Q CA 53.260 - 177 Q C 174.620 - 177 Q CB 32.120 - 178 L N 130.887 - 178 L HN 8.983 - 178 L CA 54.680 - 178 L C 178.730 - 178 L CB 44.620 - 179 A N 126.497 - 179 A HN 9.208 - 179 A CA 50.810 - 179 A C 177.560 - 179 A CB 21.840 - 180 D N 132.257 - 180 D HN 8.820 - 180 D CA 55.980 - 180 D C 175.060 - 180 D CB 42.390 - 181 H N 123.477 - 181 H HN 9.158 - 181 H CA 55.970 - 181 H C 173.440 - 181 H CB 30.030 - 182 Y N 123.717 - 182 Y HN 8.427 - 182 Y CA 57.510 - 182 Y C 174.590 - 182 Y CB 40.010 - 183 Q N 127.537 - 183 Q HN 8.600 - 183 Q CA 53.830 - 183 Q C 173.620 - 183 Q CB 34.300 - 184 Q N 124.427 - 184 Q HN 9.131 - 184 Q CA 55.280 - 184 Q C 174.660 - 184 Q CB 33.510 - 185 N N 122.167 - 185 N HN 8.842 - 185 N CA 52.490 - 185 N C 174.150 - 185 N CB 41.430 - 186 T N 114.777 - 186 T HN 8.720 - 186 T CA 58.710 - 186 T CB 71.470 - 187 P CA 63.870 - 187 P C 177.090 - 187 P CB 32.940 - 188 I N 124.617 - 188 I HN 8.756 - 188 I CA 64.300 - 188 I C 177.810 - 189 G N 110.397 - 189 G HN 9.236 - 189 G CA 43.570 - 189 G C 173.730 - 192 P CA 63.030 - 192 P C 176.730 - 192 P CB 35.560 - 193 V N 115.287 - 193 V HN 8.278 - 193 V CA 59.790 - 193 V C 175.550 - 193 V CB 35.590 - 194 L N 122.687 - 194 L HN 8.022 - 194 L CA 53.980 - 194 L C 174.890 - 194 L CB 41.760 - 195 L N 121.467 - 195 L HN 7.955 - 195 L CA 50.280 - 195 L CB 41.880 - 196 P CA 62.630 - 196 P C 178.570 - 196 P CB 34.090 - 197 D N 121.527 - 197 D HN 9.548 - 197 D CA 54.150 - 197 D C 175.880 - 197 D CB 41.610 - 198 N N 121.347 - 198 N HN 8.890 - 198 N CA 54.500 - 198 N C 175.490 - 198 N CB 37.340 - 199 H N 117.517 - 199 H HN 8.250 - 199 H CA 56.330 - 199 H C 171.350 - 199 H CB 27.700 - 200 Y N 114.977 - 200 Y HN 8.418 - 200 Y CA 55.190 - 200 Y C 173.170 - 200 Y CB 42.510 - 201 L N 115.887 - 201 L HN 8.559 - 201 L CA 52.640 - 201 L C 177.820 - 201 L CB 42.910 - 202 S N 122.527 - 202 S HN 9.252 - 202 S CA 57.460 - 202 S CB 62.980 - 206 A CA 51.210 - 206 A C 175.640 - 206 A CB 22.590 - 207 L N 123.237 - 207 L HN 8.977 - 207 L CA 52.940 - 208 S CA 56.880 - 208 S C 175.520 - 208 S CB 65.120 - 209 K N 124.427 - 209 K HN 8.693 - 209 K CA 53.520 - 209 K C 175.350 - 209 K CB 36.620 - 210 D N 128.687 - 210 D HN 12.612 - 210 D CA 50.630 - 210 D CB 42.230 - 211 P CA 64.450 - 211 P C 176.930 - 211 P CB 33.120 - 212 N N 114.307 - 212 N HN 8.199 - 212 N CA 53.210 - 212 N C 174.510 - 212 N CB 39.650 - 213 E N 122.997 - 213 E HN 7.501 - 213 E CA 55.200 - 213 E C 174.990 - 213 E CB 31.440 - 214 K N 126.727 - 214 K HN 8.379 - 214 K CA 56.860 - 214 K C 178.770 - 214 K CB 33.650 - 215 R N 121.177 - 215 R HN 9.025 - 215 R CA 56.610 - 215 R C 176.010 - 215 R CB 31.580 - 216 D N 125.647 - 216 D HN 9.207 - 216 D CA 55.830 - 216 D C 176.680 - 216 D CB 41.850 - 217 H N 124.997 - 217 H HN 8.300 - 217 H CA 56.610 - 217 H C 169.820 - 217 H CB 33.240 - 218 M N 116.127 - 218 M HN 7.666 - 218 M CA 54.930 - 218 M C 174.030 - 218 M CB 38.240 - 219 V N 127.147 - 219 V HN 7.517 - 219 V CA 62.490 - 219 V C 173.240 - 219 V CB 32.640 - 220 L N 130.537 - 220 L HN 9.302 - 220 L CA 53.710 - 220 L C 173.040 - 220 L CB 49.130 - 221 L N 130.107 - 221 L HN 8.426 - 221 L CA 53.750 - 221 L CB 45.150 - 222 E C 173.890 - 223 F N 120.767 - 223 F HN 8.864 - 223 F CA 56.200 - 223 F C 176.430 - 223 F CB 43.160 - 224 V N 124.287 - 224 V HN 9.505 - 224 V CA 61.040 - 224 V C 175.180 - 224 V CB 35.430 - 225 T N 121.347 - 225 T HN 8.356 - 225 T CA 60.050 - 225 T C 172.300 - 225 T CB 72.070 - 226 A N 128.887 - 226 A HN 8.208 - 226 A CA 51.610 - 226 A C 175.670 - 226 A CB 19.520 - 227 A N 122.077 - 227 A HN 8.750 - 227 A CA 51.660 - 227 A C 175.530 - 227 A CB 22.660 - 228 G N 104.377 - 228 G HN 8.173 - 228 G CA 44.870 - 228 G C 173.590 - -S2 -4 0.865967201138 G -5 0.860993279524 E -6 0.826513175794 E -7 0.783118814119 L -8 0.761342611465 F -9 0.7731098165 T -10 0.810775564432 G -11 0.83754298245 V -12 0.859074620268 V -13 0.862593292244 P -14 0.871779629675 I -15 0.879767536747 L -16 0.891843392843 V -17 0.89488829528 E -18 0.89863242343 L -19 0.897112938936 D -20 0.894017505573 G -21 0.884350481137 D -22 0.859050547129 V -23 0.807738720678 N -24 0.72383787877 G -25 0.71400938819 H -26 0.740147188936 K -27 0.833201784353 F -28 0.865756936913 S -29 0.888521825405 V -30 0.881512577909 S -31 0.879782216201 G -32 0.869991124903 E -33 0.872339496726 G -34 0.879262900095 E -35 0.888998424252 G -36 0.898013620476 D -37 0.896029436083 A -38 0.883427021588 T -39 0.856102315982 Y -40 0.846995172115 G -41 0.84680219188 K -42 0.870557491913 L -43 0.88010592913 T -44 0.896295291435 L -45 0.889697436921 K -46 0.877398235568 F -47 0.851900939161 I -48 0.813670825499 C -49 0.796652978442 T -50 0.780466612134 T -51 0.793057391633 G -52 0.79775483548 K -53 0.817268144612 L -56 0.894630256106 P -57 0.906988821177 W -58 0.897873228853 P -59 0.889788552502 T -60 0.886237048774 L -61 0.900743457141 V -62 0.907720548821 T -63 0.919787153564 T -68 0.886216096473 V -69 0.881226425315 Q -70 0.87911970098 C -71 0.872400723766 F -72 0.833612377212 S -73 0.808975495713 R -74 0.811747910725 Y -77 0.868874350187 H -78 0.8707764305 M -79 0.875918365823 K -80 0.848766987622 R -81 0.82728497487 H -82 0.829698998462 D -83 0.863020010724 F -84 0.89502183596 F -85 0.896181933567 K -86 0.861138247112 S -87 0.829980513151 A -88 0.830741673063 M -89 0.85680374524 P -90 0.893364640815 E -91 0.89250245153 G -92 0.896200773732 Y -93 0.883381029661 V -94 0.880471462396 Q -95 0.860030206497 E -96 0.847750261928 R -97 0.833642991325 T -98 0.827199019081 I -99 0.807774072906 S -100 0.809497455746 F -101 0.8242173477 K -102 0.863581314515 D -103 0.88320757779 D -104 0.899451736782 G -105 0.894738258032 N -106 0.892834041825 Y -107 0.865735755637 K -108 0.867745490339 T -109 0.86286608746 R -110 0.876323249165 A -111 0.856556395446 E -112 0.847845583091 V -113 0.822750631409 K -114 0.803321747748 F -115 0.782705838261 E -116 0.796144072426 G -117 0.827192798413 D -118 0.867044418929 T -119 0.881422906404 L -120 0.868796198521 V -121 0.836189328168 N -122 0.812340058562 R -123 0.82232806103 I -124 0.848321357555 E -125 0.880282027846 L -126 0.895474453023 K -127 0.905522426281 G -128 0.899928989476 I -129 0.87164380411 D -130 0.855375447312 F -131 0.844916273505 K -132 0.856152750762 E -133 0.84755251376 D -134 0.848790315666 G -135 0.843553810389 N -136 0.849376363016 I -137 0.8465463763 L -138 0.84270863052 G -139 0.837927880338 H -140 0.813891117406 K -141 0.790867692961 L -142 0.768965089888 E -143 0.772791464094 Y -148 0.828610865158 H -149 0.807449623817 N -150 0.79748995044 V -151 0.813106328042 Y -152 0.826482280047 I -153 0.823187608095 T -154 0.763718895309 A -160 0.913833588067 G -161 0.913937033359 I -162 0.898626787905 K -163 0.879002503584 A -164 0.854470696593 N -165 0.856799565248 F -166 0.863034499935 K -167 0.867708196525 I -168 0.84365948327 R -169 0.819089469638 H -170 0.810362496649 N -171 0.817842941783 I -172 0.819480737822 E -173 0.806183836119 D -174 0.793462060034 G -175 0.811365989221 S -176 0.844892493487 V -177 0.872785007843 Q -178 0.877261157734 L -179 0.867622560296 A -180 0.854727309749 D -181 0.84124595753 H -182 0.844579770738 Y -183 0.856970946844 Q -184 0.852185380345 Q -185 0.802456109069 N -186 0.775336566276 T -187 0.763701017388 P -188 0.799224834934 I -189 0.810517382481 G -192 0.818764555211 P -193 0.842792618698 V -194 0.851600472951 L -195 0.861333796424 L -196 0.846264120826 P -197 0.837273902013 D -198 0.839681441959 N -199 0.859368990528 H -200 0.87914167175 Y -201 0.86806406978 L -202 0.860061826253 S -206 0.887789084352 A -207 0.878546206753 L -208 0.878161291084 S -209 0.886580098562 K -210 0.88390772554 D -211 0.847425408844 P -212 0.797634948434 N -213 0.756632928723 E -214 0.76490470867 K -215 0.80682387107 R -216 0.871043251561 D -217 0.901076810934 H -218 0.911655958153 M -219 0.910886899105 V -220 0.916945678598 L -221 0.90560467338 L -222 0.892984609763 E -223 0.880226694575 F -224 0.875043740745 V -225 0.869952575968 T -226 0.852525249576 A -227 0.833765582632 A -228 0.819983445501 G - -pH -7.20 diff --git a/train_model/shifts/5678.tab b/train_model/shifts/5678.tab deleted file mode 100644 index 5d3f6c7..0000000 --- a/train_model/shifts/5678.tab +++ /dev/null @@ -1,1063 +0,0 @@ -REMARK 4 M HN 8.330 61.900 34.655 -REMARK 4 M N 124.855 61.900 34.655 -REMARK 4 M CA 57.260 61.900 34.655 -REMARK 4 M HA 4.430 61.900 34.655 -REMARK 82 L HN 7.650 61.137 34.655 -REMARK 82 L N 119.755 61.137 34.655 -REMARK 82 L CA 54.860 61.137 34.655 -REMARK 82 L C 177.369 61.137 34.655 -REMARK 82 L CB 41.870 61.137 34.655 -REMARK 82 L HA 4.010 61.137 34.655 -REMARK 82 L CG 24.650 61.137 34.655 -REMARK 103 P CA 62.610 62.347 34.655 -REMARK 103 P CG 30.250 62.347 34.655 -REMARK 104 R HN 8.160 59.083 34.655 -REMARK 104 R N 124.855 59.083 34.655 -REMARK 104 R CA 55.660 59.083 34.655 -REMARK 104 R C 178.499 59.083 34.655 -REMARK 104 R HA 4.050 59.083 34.655 -REMARK 104 R CG 23.710 59.083 34.655 -REMARK 156 L HN 7.930 64.423 34.655 -REMARK 156 L N 122.555 64.423 34.655 -REMARK 156 L CA 55.420 64.423 34.655 -REMARK 156 L C 179.519 64.423 34.655 -REMARK 156 L CB 41.900 64.423 34.655 -REMARK 156 L HA 4.020 64.423 34.655 -REMARK 156 L CG 29.300 64.423 34.655 -REMARK 157 D HN 7.510 69.780 34.655 -REMARK 157 D N 118.555 69.780 34.655 -REMARK 157 D CA 57.080 69.780 34.655 -REMARK 157 D C 176.149 69.780 34.655 -REMARK 157 D CB 40.900 69.780 34.655 -REMARK 157 D HA 3.900 69.780 34.655 -REMARK 158 K CA 54.420 71.293 34.655 - -DATA SEQUENCE MGQMEEINTK EVAQRITTEL KRYSIPQAIF AQRVLCRSQG TLSDLLRNPK -DATA SEQUENCE PWSKLKSGRE TFRRMWKWLQ EPEFQRMSAL RLAACKRKEQ EHGKDRGNTP -DATA SEQUENCE KKPRLVFTDV QRRTLHAIFK ENKRPSKELQ ITISQQLGLE LSTVSNFFMN -DATA SEQUENCE ARRRSLDKWQ DL -DATA SEQUENCE ARRRSLDKWQ DL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M CA 55.734 - 1 M C 176.935 - 2 G HN 8.200 - 2 G N 113.425 - 2 G CA 44.804 - 2 G C 179.295 - 2 G HA2 4.190 - 3 Q HN 7.950 - 3 Q N 119.655 - 3 Q CA 61.794 - 3 Q CB 32.930 - 3 Q C 179.595 - 3 Q HA 4.500 - 3 Q CG 32.530 - 6 E HN 7.740 - 6 E N 122.055 - 6 E CA 56.824 - 6 E C 179.285 - 6 E CB 29.830 - 6 E HA 3.900 - 7 I HN 5.750 - 7 I N 118.955 - 7 I CA 59.614 - 7 I C 180.195 - 7 I HA 3.120 - 8 N HN 8.470 - 8 N N 125.155 - 8 N CA 51.694 - 8 N C 181.425 - 8 N CB 37.410 - 8 N HA 4.540 - 9 T HN 8.360 - 9 T N 117.255 - 9 T CA 64.324 - 9 T C 179.705 - 9 T CB 71.010 - 9 T HA 4.520 - 10 K HN 7.520 - 10 K N 122.055 - 10 K CA 59.704 - 10 K C 179.225 - 10 K CB 31.930 - 10 K HA 3.670 - 10 K CG 20.480 - 11 E HN 7.440 - 11 E N 120.355 - 11 E CA 59.014 - 11 E C 176.235 - 11 E CB 29.380 - 11 E HA 3.940 - 11 E CG 31.930 - 12 V HN 8.360 - 12 V N 118.755 - 12 V CA 67.244 - 12 V C 176.095 - 12 V CB 31.940 - 12 V HA 4.190 - 13 A HN 8.530 - 13 A N 120.055 - 13 A CA 55.534 - 13 A C 178.015 - 13 A CB 18.780 - 13 A HA 4.440 - 14 Q HN 7.890 - 14 Q N 118.155 - 14 Q CA 58.884 - 14 Q C 175.265 - 14 Q CB 28.170 - 14 Q HA 3.910 - 14 Q CG 23.920 - 15 R HN 8.530 - 15 R N 120.055 - 15 R CA 59.414 - 15 R C 178.045 - 15 R CB 30.760 - 15 R HA 3.870 - 15 R CG 29.230 - 16 I HN 8.950 - 16 I N 120.355 - 16 I CA 62.084 - 16 I C 175.955 - 16 I CB 33.950 - 16 I HA 4.170 - 17 T HN 7.770 - 17 T N 114.655 - 17 T CA 67.314 - 17 T C 177.975 - 17 T CB 68.090 - 17 T HA 4.460 - 18 T HN 7.940 - 18 T N 116.955 - 18 T CA 66.454 - 18 T C 177.855 - 18 T CB 68.220 - 18 T HA 4.430 - 19 E HN 8.760 - 19 E N 123.155 - 19 E CA 59.064 - 19 E C 178.385 - 19 E CB 29.250 - 19 E CG 32.000 - 20 L HN 8.470 - 20 L N 117.155 - 20 L CA 58.564 - 20 L C 176.455 - 20 L CB 38.950 - 20 L CG 28.040 - 21 K HN 7.140 - 21 K N 116.955 - 21 K CA 58.944 - 21 K C 175.325 - 21 K CB 31.940 - 21 K HA 3.900 - 21 K CG 22.560 - 22 R HN 8.120 - 22 R N 121.955 - 22 R CA 59.314 - 22 R C 175.045 - 22 R CB 29.880 - 22 R HA 4.380 - 22 R CG 26.380 - 23 Y HN 7.660 - 23 Y N 115.655 - 23 Y CA 57.444 - 23 Y C 179.345 - 23 Y CB 38.580 - 23 Y HA 4.150 - 24 S HN 7.770 - 24 S N 115.355 - 24 S CA 58.414 - 24 S C 180.735 - 24 S CB 60.860 - 24 S HA 4.170 - 25 I HN 8.430 - 25 I N 121.855 - 25 I CA 57.514 - 25 I C 181.125 - 25 I CB 39.850 - 25 I HA 4.430 - 26 P CA 62.234 - 26 P CB 32.640 - 26 P HA 4.180 - 27 Q HN 8.920 - 27 Q N 125.755 - 27 Q CA 60.264 - 27 Q C 176.805 - 27 Q CB 28.750 - 27 Q HA 4.240 - 27 Q CG 37.750 - 28 A HN 8.890 - 28 A N 118.155 - 28 A CA 55.554 - 28 A C 177.175 - 28 A CB 18.680 - 28 A HA 3.630 - 29 I HN 6.740 - 29 I N 115.955 - 29 I CA 62.204 - 29 I C 175.175 - 29 I CB 36.660 - 29 I HA 3.620 - 30 F HN 7.410 - 30 F N 121.055 - 30 F CA 61.534 - 30 F C 177.695 - 30 F CB 39.370 - 30 F HA 3.930 - 31 A HN 8.620 - 31 A N 120.055 - 31 A CA 54.754 - 31 A C 178.655 - 31 A CB 17.430 - 31 A HA 4.120 - 32 Q HN 7.620 - 32 Q N 115.355 - 32 Q CA 58.894 - 32 Q C 176.465 - 32 Q CB 29.540 - 32 Q HA 4.200 - 32 Q CG 33.710 - 33 R HN 8.240 - 33 R N 113.455 - 33 R CA 58.184 - 33 R C 177.045 - 33 R CB 30.960 - 33 R HA 4.040 - 33 R CG 26.920 - 34 V HN 7.440 - 34 V N 115.055 - 34 V CA 63.594 - 34 V C 179.215 - 34 V CB 30.980 - 34 V HA 3.580 - 35 L HN 6.440 - 35 L N 112.155 - 35 L CA 54.074 - 35 L C 178.755 - 35 L CB 40.130 - 35 L HA 4.510 - 35 L CG 28.140 - 36 C HN 7.150 - 36 C N 116.455 - 36 C CA 57.984 - 36 C C 175.345 - 36 C CB 36.640 - 36 C HA 4.370 - 37 R HN 7.800 - 37 R N 117.255 - 37 R CA 52.784 - 37 R C 175.365 - 37 R CB 33.590 - 37 R HA 4.400 - 37 R CG 26.420 - 38 S HN 8.700 - 38 S N 115.355 - 38 S CA 57.814 - 38 S C 180.405 - 38 S HA 4.540 - 39 Q HN 8.900 - 39 Q N 121.055 - 39 Q CA 58.374 - 39 Q C 179.935 - 39 Q CB 29.310 - 39 Q HA 3.730 - 39 Q CG 32.380 - 40 G HN 8.570 - 40 G N 108.755 - 40 G CA 46.144 - 40 G C 177.435 - 40 G HA2 3.670 - 41 T HN 7.620 - 41 T N 118.155 - 41 T CA 64.704 - 41 T C 179.465 - 41 T HA 3.830 - 42 L HN 7.750 - 42 L N 121.355 - 42 L CA 57.664 - 42 L C 179.535 - 42 L CB 42.000 - 42 L HA 3.640 - 42 L CG 33.080 - 43 S HN 8.490 - 43 S N 113.455 - 43 S CA 61.574 - 43 S C 177.725 - 43 S CB 67.610 - 43 S HA 4.520 - 44 D HN 7.610 - 44 D N 119.155 - 44 D CA 57.054 - 44 D C 178.665 - 44 D CB 40.820 - 44 D HA 3.750 - 45 L HN 7.560 - 45 L N 119.355 - 45 L CA 57.464 - 45 L C 177.085 - 45 L CB 42.700 - 45 L HA 3.980 - 45 L CG 29.620 - 46 L HN 7.600 - 46 L N 111.555 - 46 L CA 55.474 - 46 L C 177.905 - 46 L CB 41.520 - 46 L HA 4.040 - 46 L CG 27.300 - 47 R HN 7.520 - 47 R N 118.055 - 47 R CA 57.404 - 47 R C 176.965 - 47 R CB 30.520 - 47 R HA 3.920 - 47 R CG 24.610 - 48 N HN 8.090 - 48 N N 116.655 - 48 N CA 51.904 - 48 N C 179.095 - 48 N HA 4.430 - 49 P CA 62.974 - 49 P C 174.705 - 49 P CB 32.240 - 50 K HN 8.340 - 50 K N 121.955 - 50 K CA 56.434 - 51 P CA 62.934 - 52 W HN 9.130 - 52 W N 124.155 - 52 W CA 60.494 - 52 W C 178.635 - 52 W CB 30.080 - 52 W HA 4.890 - 53 S HN 8.830 - 53 S N 110.555 - 53 S CA 60.434 - 53 S C 177.025 - 53 S HA 3.740 - 54 K HN 7.840 - 54 K N 119.755 - 54 K CA 54.754 - 54 K C 179.905 - 54 K CB 33.410 - 54 K HA 4.130 - 54 K CG 24.810 - 55 L HN 7.070 - 55 L N 121.655 - 55 L CA 55.384 - 55 L C 179.075 - 55 L CB 42.770 - 55 L HA 4.050 - 55 L CG 29.550 - 58 G CA 45.584 - 59 R HN 8.060 - 59 R N 121.655 - 59 R CA 60.844 - 59 R C 179.715 - 59 R HA 4.370 - 59 R CG 29.120 - 60 E HN 8.710 - 60 E N 118.755 - 60 E CA 58.894 - 60 E C 176.525 - 60 E CB 28.310 - 60 E HA 4.310 - 60 E CG 32.710 - 61 T HN 7.800 - 61 T N 118.155 - 61 T CA 66.614 - 61 T C 176.065 - 61 T HA 3.880 - 62 F HN 8.560 - 62 F N 120.655 - 62 F CA 63.724 - 62 F C 178.425 - 62 F CB 39.720 - 62 F HA 3.920 - 63 R HN 8.750 - 63 R N 120.655 - 63 R CA 60.574 - 63 R C 176.325 - 63 R CB 35.320 - 63 R HA 4.250 - 63 R CG 25.050 - 64 R HN 8.240 - 64 R N 119.155 - 64 R CA 59.574 - 64 R C 176.305 - 64 R CB 30.910 - 64 R HA 4.500 - 64 R CG 24.760 - 65 M HN 8.120 - 65 M N 119.455 - 65 M CA 61.344 - 65 M C 175.105 - 65 M CB 34.930 - 65 M HA 3.910 - 65 M CG 31.520 - 66 W HN 8.660 - 66 W N 120.055 - 66 W CA 61.094 - 66 W C 177.695 - 66 W CB 30.210 - 66 W HA 4.170 - 67 K HN 8.620 - 67 K N 118.455 - 67 K CA 59.374 - 67 K C 177.295 - 67 K CB 28.890 - 67 K HA 4.300 - 67 K CG 24.530 - 68 W HN 7.870 - 68 W N 120.655 - 68 W CA 62.054 - 68 W C 178.835 - 68 W CB 31.590 - 68 W HA 3.920 - 69 L HN 7.770 - 69 L N 114.655 - 69 L CA 56.514 - 69 L C 177.955 - 69 L CB 42.750 - 69 L HA 4.470 - 69 L CG 27.520 - 70 Q HN 7.150 - 70 Q N 114.455 - 70 Q CA 55.464 - 70 Q C 176.165 - 70 Q CB 33.180 - 70 Q HA 4.260 - 70 Q CG 25.160 - 71 E HN 7.100 - 71 E N 121.655 - 71 E CA 54.654 - 71 E C 178.655 - 71 E CB 28.650 - 71 E HA 4.030 - 72 P CA 61.934 - 72 P CB 33.620 - 72 P HA 4.310 - 73 E HN 8.600 - 73 E N 122.555 - 73 E CA 60.654 - 73 E C 177.945 - 73 E HA 4.520 - 73 E CG 33.700 - 74 F HN 8.530 - 74 F N 115.955 - 74 F CA 60.514 - 74 F C 177.685 - 74 F HA 4.170 - 75 Q HN 7.000 - 75 Q N 120.655 - 75 Q CA 57.814 - 75 Q C 176.985 - 75 Q CB 28.560 - 75 Q HA 3.790 - 75 Q CG 35.940 - 76 R HN 8.120 - 76 R N 121.655 - 76 R CA 59.534 - 76 R C 176.545 - 76 R CB 30.000 - 76 R HA 4.380 - 76 R CG 31.430 - 77 M HN 7.790 - 77 M N 115.055 - 77 M CA 56.094 - 77 M C 175.555 - 77 M CB 33.460 - 77 M HA 4.410 - 77 M CG 31.030 - 78 S HN 7.860 - 78 S N 117.855 - 78 S CA 61.184 - 78 S C 175.205 - 78 S HA 4.150 - 79 A HN 7.710 - 79 A N 122.555 - 79 A CA 53.734 - 79 A C 179.295 - 79 A CB 18.290 - 79 A HA 4.010 - 80 L HN 7.110 - 80 L N 115.055 - 80 L CA 56.194 - 80 L C 176.325 - 80 L CB 41.550 - 80 L HA 4.550 - 80 L CG 26.740 - 81 R HN 7.490 - 81 R N 117.455 - 81 R CA 57.464 - 81 R C 177.925 - 81 R CB 30.580 - 81 R HA 3.920 - 81 R CG 27.990 - 83 A HN 7.880 - 83 A N 122.555 - 83 A CA 52.214 - 83 A C 178.945 - 83 A HA 3.950 - 84 A HN 8.330 - 84 A N 123.855 - 84 A CA 52.794 - 84 A C 179.055 - 84 A CB 19.110 - 84 A HA 4.280 - 85 C HN 8.160 - 85 C N 116.855 - 85 C CA 55.244 - 85 C C 177.225 - 85 C HA 4.440 - 92 H HN 7.800 - 92 H N 115.055 - 92 H CA 55.834 - 92 H C 177.335 - 92 H CB 30.160 - 92 H HA 4.430 - 93 G HN 8.440 - 93 G N 110.455 - 93 G CA 44.844 - 93 G HA2 4.520 - 94 K HN 8.160 - 94 K N 121.055 - 94 K CA 55.934 - 94 K C 181.095 - 94 K CB 29.620 - 94 K HA 4.460 - 94 K CG 22.610 - 95 D HN 8.020 - 95 D N 120.655 - 95 D CA 54.374 - 95 D C 179.905 - 95 D CB 41.060 - 95 D HA 4.300 - 96 R HN 8.340 - 96 R N 120.655 - 96 R CA 56.314 - 96 R C 178.655 - 96 R CB 30.910 - 96 R HA 4.510 - 97 G HN 8.380 - 97 G N 109.355 - 97 G CA 45.034 - 97 G C 178.215 - 97 G HA2 4.130 - 98 N HN 8.250 - 98 N N 118.855 - 98 N CA 53.064 - 98 N C 181.385 - 98 N CB 38.650 - 98 N HA 4.520 - 99 T HN 8.080 - 99 T N 117.555 - 99 T CA 59.914 - 99 T C 179.675 - 99 T CB 69.200 - 99 T HA 4.380 - 100 P CA 62.764 - 100 P CB 32.130 - 101 K HN 8.310 - 101 K N 121.955 - 101 K CA 55.844 - 101 K CB 32.790 - 101 K HA 4.100 - 102 K HN 8.310 - 102 K N 121.855 - 102 K CA 55.984 - 102 K HA 4.100 - 105 L HN 7.960 - 105 L N 123.655 - 105 L CA 54.584 - 105 L C 179.075 - 105 L CB 41.670 - 105 L HA 3.840 - 105 L CG 26.500 - 106 V HN 8.180 - 106 V N 123.255 - 106 V CA 61.884 - 106 V C 180.635 - 106 V CB 33.610 - 106 V HA 4.070 - 107 F HN 8.140 - 107 F N 123.455 - 107 F CA 55.684 - 107 F C 179.725 - 107 F CB 40.650 - 107 F HA 4.100 - 108 T HN 8.780 - 108 T N 113.755 - 108 T CA 60.744 - 108 T C 177.755 - 108 T CB 70.010 - 108 T HA 4.200 - 109 D HN 8.870 - 109 D N 121.655 - 109 D CA 58.034 - 109 D C 180.045 - 109 D CB 40.030 - 109 D HA 4.550 - 110 V HN 8.090 - 110 V N 118.055 - 110 V CA 65.874 - 110 V C 176.685 - 110 V CB 31.940 - 110 V HA 3.470 - 111 Q HN 7.490 - 111 Q N 121.655 - 111 Q CA 59.114 - 111 Q C 179.225 - 111 Q CB 27.550 - 111 Q HA 4.160 - 111 Q CG 30.770 - 112 R HN 8.460 - 112 R N 118.055 - 112 R CA 59.794 - 112 R C 178.265 - 112 R CB 30.210 - 112 R HA 4.100 - 112 R CG 33.280 - 113 R HN 8.300 - 113 R N 117.255 - 113 R CA 59.504 - 113 R C 177.115 - 113 R CB 30.090 - 113 R HA 3.810 - 113 R CG 33.180 - 114 T HN 7.760 - 114 T N 117.255 - 114 T CA 66.604 - 114 T C 175.385 - 114 T CB 67.850 - 114 T HA 4.370 - 115 L HN 7.780 - 115 L N 121.355 - 115 L CA 58.234 - 115 L C 179.245 - 115 L CB 39.000 - 115 L HA 3.970 - 115 L CG 28.790 - 116 H HN 8.080 - 116 H N 116.655 - 116 H CA 60.374 - 116 H C 176.545 - 116 H CB 30.270 - 116 H HA 4.450 - 117 A HN 7.850 - 117 A N 122.255 - 117 A CA 55.194 - 117 A C 178.915 - 117 A CB 17.680 - 117 A HA 3.880 - 118 I HN 8.020 - 118 I N 119.455 - 118 I CA 64.574 - 118 I C 174.145 - 118 I CB 44.780 - 118 I HA 4.430 - 119 F HN 8.250 - 119 F N 120.055 - 119 F CA 59.974 - 119 F C 177.205 - 119 F CB 43.070 - 119 F HA 4.480 - 120 K HN 7.660 - 120 K N 115.655 - 120 K CA 58.884 - 120 K C 179.355 - 120 K CB 29.770 - 120 K HA 4.100 - 120 K CG 25.050 - 121 E HN 7.030 - 121 E N 115.055 - 121 E CA 56.304 - 121 E C 177.625 - 121 E CB 31.120 - 121 E HA 4.020 - 121 E CG 38.180 - 122 N HN 8.260 - 122 N N 120.655 - 122 N CA 52.284 - 122 N C 178.975 - 122 N CB 38.300 - 122 N HA 4.460 - 123 K HN 8.110 - 123 K N 123.255 - 123 K CA 56.564 - 123 K C 178.925 - 123 K CB 32.800 - 123 K HA 3.910 - 123 K CG 21.510 - 124 R HN 7.900 - 124 R N 121.055 - 124 R CA 57.754 - 124 R C 178.535 - 124 R HA 4.160 - 125 P CA 62.444 - 125 P CB 32.490 - 125 P HA 4.100 - 125 P CG 29.280 - 126 S HN 8.650 - 126 S N 120.355 - 126 S CA 57.324 - 126 S C 177.655 - 126 S CB 64.490 - 126 S HA 4.120 - 127 K HN 8.920 - 127 K N 122.955 - 127 K CA 59.844 - 127 K C 180.705 - 127 K CB 31.410 - 127 K HA 4.520 - 127 K CG 29.430 - 128 E HN 8.540 - 128 E N 116.955 - 128 E CA 60.294 - 128 E C 176.985 - 128 E CB 28.790 - 128 E HA 3.620 - 128 E CG 35.270 - 129 L HN 7.780 - 129 L N 122.555 - 129 L CA 57.444 - 129 L C 176.235 - 129 L CB 40.570 - 129 L HA 3.960 - 129 L CG 33.130 - 130 Q HN 8.340 - 130 Q N 118.155 - 130 Q CA 60.534 - 130 Q C 176.315 - 130 Q CB 29.320 - 130 Q HA 4.530 - 130 Q CG 37.830 - 131 I HN 8.240 - 131 I N 121.055 - 131 I CA 65.994 - 131 I C 176.615 - 131 I CB 38.990 - 131 I HA 4.290 - 132 T HN 7.880 - 132 T N 119.155 - 132 T CA 66.764 - 132 T C 176.495 - 132 T CB 67.980 - 132 T HA 4.520 - 133 I HN 8.770 - 133 I N 122.455 - 133 I CA 63.974 - 133 I C 178.525 - 133 I CB 37.760 - 133 I HA 3.490 - 134 S HN 8.330 - 134 S N 116.555 - 134 S CA 62.324 - 134 S C 177.345 - 134 S CB 62.440 - 135 Q HN 7.850 - 135 Q N 120.655 - 135 Q CA 58.474 - 135 Q C 178.605 - 135 Q CB 27.990 - 135 Q HA 3.970 - 135 Q CG 32.710 - 136 Q HN 8.420 - 136 Q N 119.455 - 136 Q CA 58.674 - 136 Q C 176.115 - 136 Q CB 28.630 - 136 Q HA 3.710 - 136 Q CG 37.960 - 137 L HN 8.170 - 137 L N 114.055 - 137 L CA 54.494 - 137 L C 176.705 - 137 L CB 43.120 - 137 L HA 4.250 - 137 L CG 25.000 - 138 G HN 7.670 - 138 G N 110.555 - 138 G CA 46.314 - 138 G C 177.785 - 138 G HA2 3.710 - 139 L HN 7.930 - 139 L N 119.155 - 139 L CA 52.454 - 139 L C 176.515 - 139 L CB 38.980 - 139 L HA 4.480 - 139 L CG 29.800 - 140 E HN 8.540 - 140 E N 120.655 - 140 E CA 56.564 - 140 E C 179.135 - 140 E CB 29.850 - 140 E HA 3.900 - 140 E CG 33.490 - 141 L HN 8.830 - 141 L N 126.055 - 141 L CA 58.334 - 141 L C 177.105 - 141 L CB 41.560 - 141 L HA 4.030 - 141 L CG 28.390 - 142 S HN 8.660 - 142 S N 112.055 - 142 S CA 60.864 - 142 S C 176.405 - 142 S CB 68.190 - 142 S HA 4.540 - 143 T HN 7.170 - 143 T N 119.455 - 143 T CA 65.744 - 143 T C 178.405 - 143 T CB 67.620 - 143 T HA 3.880 - 144 V HN 7.510 - 144 V N 123.455 - 144 V CA 67.454 - 144 V C 178.495 - 144 V CB 32.300 - 144 V HA 3.280 - 145 S HN 9.070 - 145 S N 115.355 - 145 S CA 61.414 - 145 S C 178.095 - 145 S CB 62.440 - 145 S HA 4.270 - 146 N HN 8.360 - 146 N N 119.155 - 146 N CA 56.304 - 146 N C 176.525 - 146 N CB 38.180 - 146 N HA 4.410 - 147 F HN 7.990 - 147 F N 121.455 - 147 F CA 61.694 - 147 F C 178.955 - 147 F CB 37.630 - 147 F HA 4.280 - 148 F HN 7.670 - 148 F N 117.255 - 148 F CA 62.694 - 148 F C 177.695 - 148 F CB 38.210 - 148 F HA 3.990 - 149 M HN 7.980 - 149 M N 119.055 - 149 M CA 59.114 - 149 M C 183.105 - 149 M CB 32.370 - 149 M HA 3.810 - 149 M CG 33.350 - 150 N HN 8.110 - 150 N N 117.455 - 150 N CA 55.634 - 150 N C 176.585 - 150 N CB 38.130 - 150 N HA 4.250 - 151 A HN 7.980 - 151 A N 123.855 - 151 A CA 54.554 - 151 A C 178.255 - 151 A CB 18.500 - 151 A HA 3.750 - 152 R HN 7.670 - 152 R N 117.255 - 152 R CA 59.384 - 152 R C 177.725 - 152 R CB 33.310 - 152 R HA 4.530 - 152 R CG 28.420 - 153 R HN 7.540 - 153 R N 119.455 - 153 R CA 57.854 - 153 R C 177.155 - 153 R CB 30.770 - 153 R HA 3.920 - 153 R CG 26.400 - 154 R HN 7.840 - 154 R N 118.455 - 154 R CA 56.964 - 154 R C 177.945 - 154 R CB 30.490 - 154 R HA 3.820 - 155 S HN 7.920 - 155 S N 115.055 - 155 S CA 58.724 - 155 S C 178.325 - 155 S CB 63.120 - 155 S HA 4.350 - 159 W HN 7.910 - 159 W N 123.255 - 159 W CA 61.594 - 159 W CB 33.120 - 159 W HA 4.010 - 160 Q HN 8.130 - 160 Q N 123.255 - 160 Q CA 55.864 - 160 Q HA 4.390 - 161 D HN 7.970 - 161 D N 119.155 - 161 D CA 56.464 - 161 D HA 4.450 - 162 L HN 7.690 - 162 L N 116.255 - 162 L CA 52.984 - 162 L HA 4.110 - -S2 -1 0.851431558061 M -2 0.869130843073 G -3 0.896448991748 Q -6 0.905199743427 E -7 0.916982228369 I -8 0.915558757719 N -9 0.909352180275 T -10 0.894372603583 K -11 0.872170162102 E -12 0.853032988758 V -13 0.844846870374 A -14 0.838334716387 Q -15 0.845368005553 R -16 0.851994542984 I -17 0.875843851172 T -18 0.882534132094 T -19 0.881293424435 E -20 0.868031206696 L -21 0.862338401744 K -22 0.865337757534 R -23 0.883326631922 Y -24 0.898823401785 S -25 0.904976726131 I -26 0.894711990108 P -27 0.881474341734 Q -28 0.879520288408 A -29 0.877655605284 I -30 0.876711059887 F -31 0.852480432032 A -32 0.845609758046 Q -33 0.850796926301 R -34 0.870754460441 V -35 0.876615461434 L -36 0.869596087415 C -37 0.872815120794 R -38 0.874374776325 S -39 0.887174067244 Q -40 0.890934658309 G -41 0.902887668526 T -42 0.909186307958 L -43 0.910570410904 S -44 0.902757613141 D -45 0.863538218098 L -46 0.849470319579 L -47 0.841214327901 R -48 0.859447151784 N -49 0.8380325759 P -50 0.82690052724 K -51 0.827779961786 P -52 0.854629293229 W -53 0.864802320057 S -54 0.843803771637 K -55 0.810050885778 L -58 0.80608292141 G -59 0.845091694527 R -60 0.871009158826 E -61 0.897609444648 T -62 0.897608846815 F -63 0.88559427985 R -64 0.877781395216 R -65 0.882536553337 M -66 0.894522273035 W -67 0.895985425036 K -68 0.884803730621 W -69 0.865786252979 L -70 0.854690907298 Q -71 0.862614900235 E -72 0.875135839489 P -73 0.885564141523 E -74 0.868981101871 F -75 0.835348302526 Q -76 0.797764040263 R -77 0.785382901363 M -78 0.798435895538 S -79 0.819056080191 A -80 0.827214106731 L -81 0.820982933075 R -83 0.757556493052 A -84 0.753643386062 A -85 0.799851261727 C -92 0.852236001281 H -93 0.864024979604 G -94 0.862860529193 K -95 0.856930182248 D -96 0.835516922572 R -97 0.84329275171 G -98 0.862076557488 N -99 0.892065857743 T -100 0.902835220635 P -101 0.891822754594 K -102 0.854716376314 K -105 0.8266075804 L -106 0.849477400707 V -107 0.876740246253 F -108 0.885818475586 T -109 0.899126003255 D -110 0.892224105094 V -111 0.891064417952 Q -112 0.881222583125 R -113 0.880940439775 R -114 0.883429551232 T -115 0.889035438823 L -116 0.893225028237 H -117 0.882934831156 A -118 0.877293238784 I -119 0.867113960722 F -120 0.868239776827 K -121 0.852743823546 E -122 0.854606031161 N -123 0.857084826194 K -124 0.876366275294 R -125 0.881548156774 P -126 0.889447282649 S -127 0.891185602179 K -128 0.888280891333 E -129 0.864218435828 L -130 0.852525977489 Q -131 0.852277273736 I -132 0.876984290141 T -133 0.891840633868 I -134 0.896326281371 S -135 0.876815185748 Q -136 0.857100557871 Q -137 0.842823446617 L -138 0.843587529648 G -139 0.842173787057 L -140 0.838046647554 E -141 0.850449627241 L -142 0.876796960603 S -143 0.910771750837 T -144 0.917233867623 V -145 0.907587925503 S -146 0.898672669085 N -147 0.905698022786 F -148 0.916963078603 F -149 0.916532205899 M -150 0.889692863102 N -151 0.86133266663 A -152 0.843623466434 R -153 0.834674714833 R -154 0.828948226738 R -155 0.830262573158 S -159 0.892595888185 W -160 0.870781454691 Q -161 0.862824648471 D -162 0.858229928644 L - -pH -6.50 diff --git a/train_model/shifts/5679.tab b/train_model/shifts/5679.tab deleted file mode 100644 index f2e09d7..0000000 --- a/train_model/shifts/5679.tab +++ /dev/null @@ -1,931 +0,0 @@ -REMARK 40 S HA 4.320 27.823 15.881 -REMARK 40 S C 173.974 27.823 15.881 -REMARK 40 S CA 58.400 27.823 15.881 -REMARK 40 S CB 62.200 27.823 15.881 -REMARK 131 R HN 8.660 33.477 15.881 -REMARK 131 R HA 5.190 33.477 15.881 -REMARK 131 R C 176.374 33.477 15.881 -REMARK 131 R CA 54.700 33.477 15.881 -REMARK 131 R CB 31.700 33.477 15.881 -REMARK 131 R CG 26.800 33.477 15.881 -REMARK 131 R N 124.041 33.477 15.881 -REMARK 132 T HN 8.380 42.337 15.881 -REMARK 132 T HA 4.490 42.337 15.881 -REMARK 132 T C 174.474 42.337 15.881 -REMARK 132 T CA 61.100 42.337 15.881 -REMARK 132 T CB 69.700 42.337 15.881 -REMARK 132 T N 117.041 42.337 15.881 - -DATA SEQUENCE STPPPSGGGQ IKGVGSGRcL DVPNASTTDG TQVQLYDcHS ATNQQWTYTD -DATA SEQUENCE AGELRVYGDK cLDAAGTGNG TKVQIYScWG GDNQKWRLNS DGSIVGVQSG -DATA SEQUENCE LcLDAVGGGT ANGTLIQLYS cSNGSNQRWT RT - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 5 P HA 4.480 - 5 P C 177.074 - 5 P CA 62.800 - 5 P CB 31.700 - 5 P CG 26.900 - 5 P N 135.741 - 6 S HN 8.360 - 6 S HA 4.490 - 6 S C 174.874 - 6 S CA 58.100 - 6 S CB 63.900 - 6 S N 116.441 - 7 G HN 8.370 - 7 G HA2 4.040 - 7 G HA3 4.040 - 7 G C 174.074 - 7 G CA 44.900 - 7 G N 110.641 - 8 G HN 8.190 - 8 G HA2 3.720 - 8 G HA3 4.210 - 8 G C 173.574 - 8 G CA 44.700 - 8 G N 109.141 - 9 G HN 8.380 - 9 G HA2 4.170 - 9 G HA3 4.430 - 9 G C 173.474 - 9 G CA 45.000 - 9 G N 107.441 - 10 Q HN 8.300 - 10 Q HA 4.980 - 10 Q C 176.974 - 10 Q CA 55.500 - 10 Q CB 30.100 - 10 Q CG 34.600 - 10 Q N 119.441 - 11 I HN 9.260 - 11 I HA 4.450 - 11 I C 173.474 - 11 I CA 61.700 - 11 I CB 38.400 - 11 I N 123.441 - 12 K HN 9.100 - 12 K HA 5.060 - 12 K C 176.874 - 12 K CA 54.400 - 12 K CB 35.700 - 12 K CG 24.400 - 12 K N 128.841 - 13 G HN 9.960 - 13 G HA2 2.900 - 13 G HA3 3.840 - 13 G C 175.174 - 13 G CA 46.600 - 13 G N 115.741 - 14 V HN 8.360 - 14 V HA 3.510 - 14 V C 178.274 - 14 V CA 65.700 - 14 V CB 31.300 - 14 V N 128.841 - 15 G HN 7.320 - 15 G HA2 3.380 - 15 G HA3 3.670 - 15 G C 174.274 - 15 G CA 46.600 - 15 G N 104.541 - 16 S HN 7.780 - 16 S HA 4.200 - 16 S C 175.574 - 16 S CA 58.500 - 16 S CB 65.100 - 16 S N 110.841 - 17 G HN 8.160 - 17 G HA2 3.750 - 17 G HA3 4.100 - 17 G C 173.374 - 17 G CA 46.100 - 17 G N 112.841 - 18 R HN 8.070 - 18 R HA 4.690 - 18 R C 173.374 - 18 R CA 55.900 - 18 R CB 33.400 - 18 R CG 30.900 - 18 R N 119.641 - 19 c HN 8.740 - 19 c HA 5.640 - 19 c C 174.274 - 19 c CA 60.100 - 19 c CB 43.400 - 19 c N 119.441 - 20 L HN 8.630 - 20 L HA 4.390 - 20 L C 177.474 - 20 L CA 56.000 - 20 L CB 42.000 - 20 L CG 25.800 - 20 L N 121.041 - 21 D HN 9.710 - 21 D HA 5.320 - 21 D C 174.374 - 21 D CA 54.200 - 21 D CB 48.800 - 21 D N 133.841 - 22 V HN 7.780 - 22 V HA 4.590 - 22 V CA 59.800 - 22 V CB 31.600 - 22 V N 124.441 - 23 P HA 4.160 - 23 P C 178.274 - 23 P CA 63.600 - 23 P CB 31.600 - 23 P CG 26.700 - 24 N HN 9.510 - 24 N HA 4.220 - 24 N C 174.374 - 24 N CA 54.000 - 24 N CB 37.200 - 24 N CG 178.700 - 24 N N 119.941 - 25 A HN 8.190 - 25 A HA 3.910 - 25 A C 176.174 - 25 A CA 52.600 - 25 A CB 16.000 - 25 A N 117.441 - 26 S HN 7.370 - 26 S HA 4.200 - 26 S C 175.874 - 26 S CA 58.100 - 26 S CB 64.200 - 26 S N 110.741 - 27 T HN 8.390 - 27 T HA 4.260 - 27 T C 173.974 - 27 T CA 59.900 - 27 T CB 68.600 - 27 T N 115.341 - 28 T HN 8.100 - 28 T HA 3.990 - 28 T C 174.774 - 28 T CA 62.600 - 28 T CB 69.100 - 28 T N 119.541 - 29 D HN 8.850 - 29 D HA 4.220 - 29 D C 176.974 - 29 D CA 55.900 - 29 D CB 39.100 - 29 D N 131.241 - 30 G HN 9.250 - 30 G HA2 4.050 - 30 G HA3 4.400 - 30 G C 174.274 - 30 G CA 44.000 - 30 G N 110.441 - 31 T HN 7.390 - 31 T HA 4.120 - 31 T C 173.574 - 31 T CA 64.100 - 31 T CB 68.900 - 31 T N 117.741 - 32 Q HN 8.930 - 32 Q HA 4.610 - 32 Q C 175.574 - 32 Q CA 56.400 - 32 Q CB 28.000 - 32 Q CG 33.600 - 32 Q N 130.241 - 33 V HN 7.770 - 33 V HA 4.480 - 33 V C 175.374 - 33 V CA 62.000 - 33 V CB 32.300 - 33 V N 118.341 - 34 Q HN 8.600 - 34 Q HA 5.750 - 34 Q C 174.974 - 34 Q CA 52.700 - 34 Q CB 33.000 - 34 Q CG 31.100 - 34 Q N 116.341 - 35 L HN 8.630 - 35 L HA 5.090 - 35 L C 178.174 - 35 L CA 53.300 - 35 L CB 44.300 - 35 L CG 25.400 - 35 L N 117.141 - 36 Y HN 9.450 - 36 Y HA 4.920 - 36 Y C 173.274 - 36 Y CA 57.400 - 36 Y CB 44.200 - 36 Y N 123.341 - 37 D HN 7.410 - 37 D HA 4.460 - 37 D C 175.874 - 37 D CA 56.100 - 37 D CB 41.400 - 37 D N 126.941 - 38 c HN 9.200 - 38 c HA 5.320 - 38 c C 175.874 - 38 c CA 56.900 - 38 c CB 45.000 - 38 c N 123.941 - 39 H HN 9.570 - 39 H HA 4.900 - 39 H CA 54.900 - 39 H CB 30.900 - 39 H N 123.041 - 41 A HN 7.920 - 41 A HA 4.620 - 41 A C 179.074 - 41 A CA 51.200 - 41 A CB 21.200 - 41 A N 127.241 - 42 T HN 8.660 - 42 T HA 3.850 - 42 T C 173.074 - 42 T CA 65.000 - 42 T CB 68.500 - 42 T N 114.141 - 43 N HN 8.620 - 43 N HA 4.030 - 43 N C 172.374 - 43 N CA 54.300 - 43 N CB 36.700 - 43 N CG 177.800 - 43 N N 116.441 - 44 Q HN 7.280 - 44 Q HA 4.890 - 44 Q C 175.374 - 44 Q CA 54.300 - 44 Q CB 30.600 - 44 Q CG 33.500 - 44 Q N 115.141 - 45 Q HN 6.760 - 45 Q HA 4.270 - 45 Q C 173.974 - 45 Q CA 54.000 - 45 Q CB 28.400 - 45 Q CG 32.500 - 45 Q N 119.841 - 46 W HN 9.130 - 46 W HA 5.200 - 46 W C 177.174 - 46 W CA 54.900 - 46 W CB 31.100 - 46 W N 127.741 - 47 T HN 9.820 - 47 T HA 4.590 - 47 T C 172.974 - 47 T CA 61.700 - 47 T CB 70.800 - 47 T N 122.741 - 48 Y HN 8.870 - 48 Y HA 6.200 - 48 Y C 176.674 - 48 Y CA 54.800 - 48 Y CB 38.700 - 48 Y N 129.641 - 49 T HN 8.820 - 49 T HA 4.600 - 49 T C 176.174 - 49 T CA 59.600 - 49 T CB 71.800 - 49 T N 119.641 - 50 D HN 8.810 - 50 D HA 4.330 - 50 D C 176.774 - 50 D CA 56.100 - 50 D CB 39.800 - 50 D N 121.241 - 51 A HN 7.450 - 51 A HA 4.350 - 51 A C 176.974 - 51 A CA 51.300 - 51 A CB 18.400 - 51 A N 120.041 - 52 G HN 7.990 - 52 G HA2 3.520 - 52 G HA3 4.220 - 52 G C 173.874 - 52 G CA 45.100 - 52 G N 108.141 - 53 E HN 7.160 - 53 E HA 5.050 - 53 E C 176.374 - 53 E CA 53.700 - 53 E CB 31.900 - 53 E CG 34.700 - 53 E N 117.041 - 54 L HN 9.450 - 54 L HA 5.300 - 54 L C 175.374 - 54 L CA 53.500 - 54 L CB 43.600 - 54 L CG 26.300 - 54 L N 122.841 - 55 R HN 9.370 - 55 R HA 5.720 - 55 R C 175.574 - 55 R CA 55.100 - 55 R CB 34.300 - 55 R CG 29.300 - 55 R N 121.841 - 56 V HN 8.740 - 56 V HA 4.040 - 56 V C 173.174 - 56 V CA 58.900 - 56 V CB 33.500 - 56 V N 122.441 - 57 Y HN 8.630 - 57 Y HA 4.170 - 57 Y C 176.574 - 57 Y CA 57.400 - 57 Y CB 37.000 - 57 Y N 118.141 - 58 G HN 8.540 - 58 G HA2 3.520 - 58 G HA3 4.520 - 58 G C 175.674 - 58 G CA 46.300 - 58 G N 110.241 - 59 D HN 8.100 - 59 D HA 4.690 - 59 D C 175.974 - 59 D CA 53.500 - 59 D CB 41.200 - 59 D N 119.241 - 60 K HN 8.150 - 60 K HA 5.020 - 60 K C 175.274 - 60 K CA 53.400 - 60 K CB 33.000 - 60 K CG 24.600 - 60 K N 118.441 - 61 c HN 9.130 - 61 c HA 5.450 - 61 c C 174.574 - 61 c CA 59.300 - 61 c CB 41.800 - 61 c N 119.841 - 62 L HN 9.310 - 62 L HA 4.610 - 62 L C 178.674 - 62 L CA 56.200 - 62 L CB 41.700 - 62 L CG 26.300 - 62 L N 124.641 - 63 D HN 9.870 - 63 D HA 5.300 - 63 D C 173.274 - 63 D CA 54.500 - 63 D CB 47.300 - 63 D N 134.541 - 64 A HN 8.420 - 64 A HA 4.970 - 64 A C 176.574 - 64 A CA 50.600 - 64 A CB 20.600 - 64 A N 128.241 - 65 A HN 8.050 - 65 A HA 4.700 - 65 A C 176.574 - 65 A CA 51.300 - 65 A CB 17.400 - 65 A N 129.541 - 66 G HN 7.630 - 66 G HA2 3.990 - 66 G HA3 4.430 - 66 G C 173.074 - 66 G CA 44.100 - 66 G N 109.641 - 67 T HN 8.170 - 67 T HA 4.330 - 67 T C 173.874 - 67 T CA 60.300 - 67 T CB 69.800 - 67 T N 107.041 - 68 G HN 7.340 - 68 G HA2 3.870 - 68 G HA3 4.280 - 68 G C 174.774 - 68 G CA 43.400 - 68 G N 106.741 - 69 N HN 8.660 - 69 N HA 4.260 - 69 N C 177.874 - 69 N CA 54.100 - 69 N CB 37.500 - 69 N CG 174.300 - 69 N N 120.641 - 70 G HN 9.290 - 70 G HA2 4.350 - 70 G HA3 4.350 - 70 G C 174.874 - 70 G CA 44.500 - 70 G N 111.741 - 71 T HN 7.550 - 71 T HA 3.940 - 71 T C 173.474 - 71 T CA 64.400 - 71 T CB 69.800 - 71 T N 118.941 - 72 K HN 8.590 - 72 K HA 4.210 - 72 K C 174.374 - 72 K CA 57.600 - 72 K CB 33.700 - 72 K CG 24.700 - 72 K N 126.841 - 73 V HN 7.100 - 73 V HA 4.780 - 73 V C 174.174 - 73 V CA 62.000 - 73 V CB 31.400 - 73 V N 123.341 - 74 Q HN 9.490 - 74 Q HA 5.720 - 74 Q C 175.274 - 74 Q CA 52.800 - 74 Q CB 33.000 - 74 Q CG 31.000 - 74 Q N 126.441 - 75 I HN 7.880 - 75 I HA 5.580 - 75 I C 176.174 - 75 I CA 59.500 - 75 I CB 42.200 - 75 I N 109.541 - 76 Y HN 9.050 - 76 Y HA 4.460 - 76 Y C 174.474 - 76 Y CA 58.000 - 76 Y CB 44.900 - 76 Y N 124.941 - 77 S HN 7.770 - 77 S HA 4.500 - 77 S C 174.074 - 77 S CA 61.100 - 77 S CB 63.500 - 77 S N 122.441 - 78 c HN 8.300 - 78 c HA 5.110 - 78 c C 176.374 - 78 c CA 56.100 - 78 c CB 43.500 - 78 c N 124.841 - 79 W HN 9.220 - 79 W HA 5.100 - 79 W C 176.574 - 79 W CA 55.900 - 79 W CB 30.300 - 79 W N 122.741 - 80 G HN 8.860 - 80 G HA2 3.630 - 80 G HA3 4.120 - 80 G C 174.774 - 80 G CA 45.100 - 80 G N 112.041 - 81 G HN 5.540 - 81 G HA2 2.660 - 81 G HA3 3.420 - 81 G C 176.074 - 81 G CA 44.600 - 81 G N 104.041 - 82 D HN 9.020 - 82 D HA 4.120 - 82 D C 176.874 - 82 D CA 57.100 - 82 D CB 39.500 - 82 D N 123.941 - 83 N HN 8.650 - 83 N HA 4.300 - 83 N C 174.174 - 83 N CA 54.900 - 83 N CB 35.900 - 83 N CG 178.400 - 83 N N 117.041 - 84 Q HN 7.320 - 84 Q HA 5.110 - 84 Q C 174.174 - 84 Q CA 53.200 - 84 Q CB 28.700 - 84 Q CG 33.100 - 84 Q N 117.941 - 85 K HN 6.590 - 85 K HA 4.920 - 85 K C 176.174 - 85 K CA 54.500 - 85 K CB 34.800 - 85 K CG 24.900 - 85 K N 117.941 - 86 W HN 9.640 - 86 W HA 5.320 - 86 W C 175.274 - 86 W CA 55.900 - 86 W CB 32.900 - 86 W N 124.541 - 87 R HN 9.960 - 87 R HA 4.580 - 87 R C 174.074 - 87 R CA 54.800 - 87 R CB 32.100 - 87 R CG 27.400 - 87 R N 125.541 - 88 L HN 8.370 - 88 L HA 4.570 - 88 L C 176.274 - 88 L CA 53.900 - 88 L CB 39.100 - 88 L CG 27.500 - 88 L N 127.041 - 89 N HN 8.040 - 89 N HA 4.940 - 89 N CA 52.700 - 89 N CB 39.800 - 89 N CG 176.300 - 89 N N 122.641 - 90 S HA 4.290 - 90 S C 174.774 - 90 S CA 60.900 - 90 S CB 62.500 - 91 D HN 7.890 - 91 D HA 4.530 - 91 D C 176.574 - 91 D CA 53.300 - 91 D CB 39.500 - 91 D N 119.741 - 92 G HN 7.900 - 92 G HA2 4.000 - 92 G HA3 4.580 - 92 G C 174.574 - 92 G CA 45.100 - 92 G N 107.741 - 93 S HN 8.580 - 93 S HA 5.090 - 93 S C 174.474 - 93 S CA 58.500 - 93 S CB 65.400 - 93 S N 118.141 - 94 I HN 9.280 - 94 I HA 4.970 - 94 I C 174.174 - 94 I CA 61.900 - 94 I CB 39.000 - 94 I N 124.341 - 95 V HN 8.860 - 95 V HA 5.000 - 95 V C 177.374 - 95 V CA 59.400 - 95 V CB 35.700 - 95 V N 126.741 - 96 G HN 9.360 - 96 G HA2 2.840 - 96 G HA3 3.690 - 96 G C 174.774 - 96 G CA 47.000 - 96 G N 115.041 - 97 V HN 7.930 - 97 V HA 3.340 - 97 V C 177.274 - 97 V CA 66.400 - 97 V CB 31.600 - 97 V N 128.241 - 98 Q HN 6.570 - 98 Q HA 3.970 - 98 Q C 176.774 - 98 Q CA 57.900 - 98 Q CB 29.500 - 98 Q CG 33.500 - 98 Q N 115.841 - 99 S HN 8.100 - 99 S HA 4.070 - 99 S C 175.874 - 99 S CA 52.600 - 99 S CB 63.800 - 99 S N 109.841 - 100 G HN 8.460 - 100 G HA2 3.650 - 100 G HA3 4.050 - 100 G C 173.474 - 100 G CA 46.100 - 100 G N 113.541 - 101 L HN 7.860 - 101 L HA 4.700 - 101 L C 174.474 - 101 L CA 53.200 - 101 L CB 43.500 - 101 L CG 25.700 - 101 L N 119.541 - 102 c HN 8.100 - 102 c HA 5.430 - 102 c C 175.174 - 102 c CA 60.700 - 102 c CB 43.200 - 102 c N 118.741 - 103 L HN 8.760 - 103 L HA 4.370 - 103 L C 178.574 - 103 L CA 56.300 - 103 L CB 42.700 - 103 L CG 25.200 - 103 L N 120.741 - 104 D HN 9.350 - 104 D HA 5.270 - 104 D C 173.774 - 104 D CA 54.100 - 104 D N 130.041 - 105 A HN 8.260 - 105 A HA 4.880 - 105 A C 176.774 - 105 A CA 51.500 - 105 A CB 17.800 - 105 A N 128.341 - 106 V HN 8.530 - 106 V HA 3.500 - 106 V C 179.074 - 106 V CA 64.800 - 106 V CB 31.600 - 106 V N 127.941 - 107 G HN 9.230 - 107 G HA2 3.770 - 107 G HA3 3.900 - 107 G C 175.674 - 107 G CA 45.400 - 107 G N 119.741 - 108 G HN 8.440 - 108 G HA2 3.330 - 108 G HA3 3.990 - 108 G C 174.974 - 108 G CA 45.400 - 108 G N 108.241 - 109 G HN 7.770 - 109 G HA2 3.720 - 109 G HA3 3.900 - 109 G C 172.574 - 109 G CA 45.700 - 109 G N 107.441 - 110 T HN 8.210 - 110 T HA 4.250 - 110 T C 174.374 - 110 T CA 59.600 - 110 T CB 69.900 - 110 T N 108.241 - 111 A HN 7.220 - 111 A HA 4.130 - 111 A C 178.674 - 111 A CA 51.200 - 111 A CB 20.500 - 111 A N 123.241 - 112 N HN 8.610 - 112 N HA 4.430 - 112 N C 177.574 - 112 N CA 54.000 - 112 N CB 37.800 - 112 N CG 174.500 - 112 N N 119.841 - 113 G HN 9.260 - 113 G HA2 4.320 - 113 G HA3 4.320 - 113 G C 175.074 - 113 G CA 44.400 - 113 G N 111.041 - 114 T HN 7.670 - 114 T HA 3.990 - 114 T C 173.474 - 114 T CA 64.900 - 114 T CB 69.700 - 114 T N 118.741 - 115 L HN 8.530 - 115 L HA 4.720 - 115 L C 175.174 - 115 L CA 54.800 - 115 L CB 42.700 - 115 L CG 26.400 - 115 L N 128.341 - 116 I HN 7.280 - 116 I HA 4.950 - 116 I C 174.574 - 116 I CA 57.500 - 116 I CB 36.100 - 116 I N 117.041 - 117 Q HN 9.340 - 117 Q HA 5.650 - 117 Q C 174.874 - 117 Q CA 52.300 - 117 Q CB 32.100 - 117 Q CG 31.300 - 117 Q N 126.241 - 118 L HN 8.250 - 118 L HA 5.320 - 118 L C 177.674 - 118 L CA 52.700 - 118 L CB 44.100 - 118 L CG 25.600 - 118 L N 116.641 - 119 Y HN 9.520 - 119 Y HA 4.650 - 119 Y C 173.674 - 119 Y CA 58.200 - 119 Y CB 44.500 - 119 Y N 124.441 - 120 S HN 7.440 - 120 S HA 4.230 - 120 S C 175.474 - 120 S CA 59.700 - 120 S CB 63.400 - 120 S N 120.641 - 121 c HN 9.180 - 121 c HA 5.270 - 121 c C 176.374 - 121 c CA 56.800 - 121 c CB 43.600 - 121 c N 127.341 - 122 S HN 10.220 - 122 S HA 4.700 - 122 S C 175.274 - 122 S CA 57.100 - 122 S CB 65.600 - 122 S N 122.141 - 123 N HN 8.970 - 123 N HA 4.510 - 123 N C 175.274 - 123 N CA 54.400 - 123 N CB 37.800 - 123 N CG 178.700 - 123 N N 119.041 - 124 G HN 8.120 - 124 G HA2 3.730 - 124 G HA3 4.200 - 124 G CA 44.700 - 124 G N 106.341 - 125 S HA 4.570 - 125 S C 174.674 - 125 S CA 57.900 - 125 S CB 63.600 - 126 N HN 8.240 - 126 N HA 4.450 - 126 N C 173.774 - 126 N CA 53.900 - 126 N CB 37.700 - 126 N CG 178.100 - 126 N N 119.141 - 127 Q HN 7.430 - 127 Q HA 5.010 - 127 Q C 175.374 - 127 Q CA 53.600 - 127 Q CB 30.100 - 127 Q CG 32.500 - 127 Q N 116.241 - 128 R HN 6.560 - 128 R HA 4.610 - 128 R C 175.374 - 128 R CA 54.300 - 128 R CB 32.500 - 128 R CG 27.400 - 128 R N 119.541 - 129 W HN 9.210 - 129 W HA 5.440 - 129 W C 176.174 - 129 W CA 55.600 - 129 W CB 32.100 - 129 W N 127.141 - 130 T HN 9.930 - 130 T HA 4.710 - 130 T C 173.374 - 130 T CA 59.900 - 130 T CB 70.500 - 130 T N 117.941 - -S2 -5 0.380155659756 P -6 0.427677640447 S -7 0.503813098227 G -8 0.611633169925 G -9 0.683821044633 G -10 0.762625758903 Q -11 0.820182059878 I -12 0.86707776951 K -13 0.885456760519 G -14 0.879859532163 V -15 0.836233380405 G -16 0.791611409677 S -17 0.787994318915 G -18 0.810189641241 R -19 0.853915899272 C -20 0.850394294898 L -21 0.853558257175 D -22 0.818583309727 V -23 0.809657886929 P -24 0.799852180097 N -25 0.812044009688 A -26 0.799600581938 S -27 0.805274588941 T -28 0.807032773494 T -29 0.836156561751 D -30 0.823016663151 G -31 0.817237903441 T -32 0.822080599048 Q -33 0.855690197867 V -34 0.895872467065 Q -35 0.903011029001 L -36 0.905645283937 Y -37 0.897022980396 D -38 0.888599530073 C -39 0.837257794628 H -41 0.821526629724 A -42 0.866399782784 T -43 0.882696012387 N -44 0.881801536291 Q -45 0.870525778444 Q -46 0.880818808969 W -47 0.89379414504 T -48 0.912378463011 Y -49 0.895226782479 T -50 0.864658771031 D -51 0.83248294189 A -52 0.828420300505 G -53 0.854164430263 E -54 0.884728113568 L -55 0.893990523024 R -56 0.873511332585 V -57 0.826366479062 Y -58 0.812070188202 G -59 0.816282113147 D -60 0.852617015011 K -61 0.873343468634 C -62 0.882545051804 L -63 0.891355945998 D -64 0.875861229432 A -65 0.855297288701 A -66 0.827285571913 G -67 0.816478667453 T -68 0.810361079585 G -69 0.819242780688 N -70 0.825028047127 G -71 0.842249842285 T -72 0.858355177547 K -73 0.889232736246 V -74 0.908250485789 Q -75 0.901068517649 I -76 0.880995972298 Y -77 0.868104723619 S -78 0.860462331741 C -79 0.847915357603 W -80 0.848582565727 G -81 0.865269598643 G -82 0.891884869343 D -83 0.897420856857 N -84 0.898227372687 Q -85 0.891897471698 K -86 0.884675202149 W -87 0.857435743395 R -88 0.818045295476 L -89 0.764673034579 N -90 0.73069446774 S -91 0.711304198861 D -92 0.733056677212 G -93 0.781242979361 S -94 0.84438140954 I -95 0.889648782227 V -96 0.899380917557 G -97 0.906772591884 V -98 0.894076104055 Q -99 0.883562494027 S -100 0.866938197594 G -101 0.867550067115 L -102 0.868713491955 C -103 0.857550703056 L -104 0.861214135645 D -105 0.852126876273 A -106 0.841448390187 V -107 0.776432096006 G -108 0.727606541998 G -109 0.722205571668 G -110 0.75041846011 T -111 0.787920324149 A -112 0.803449164149 N -113 0.823554032048 G -114 0.856074415145 T -115 0.885666167147 L -116 0.915464376035 I -117 0.918815787859 Q -118 0.897314103392 L -119 0.879093006013 Y -120 0.86954060729 S -121 0.87561672101 C -122 0.833647698714 S -123 0.748749617174 N -124 0.689882661203 G -125 0.701906335279 S -126 0.771524432965 N -127 0.847697030435 Q -128 0.872906523206 R -129 0.876563939555 W -130 0.87332071568 T - -pH -6.10 diff --git a/train_model/shifts/5685.tab b/train_model/shifts/5685.tab deleted file mode 100644 index 053d2cb..0000000 --- a/train_model/shifts/5685.tab +++ /dev/null @@ -1,598 +0,0 @@ -REMARK 14 S N 116.280 14.443 8.859 -REMARK 14 S HN 8.320 14.443 8.859 -REMARK 14 S CA 58.740 14.443 8.859 -REMARK 14 S HA 4.400 14.443 8.859 -REMARK 14 S CB 63.810 14.443 8.859 -REMARK 14 S C 174.900 14.443 8.859 -REMARK 15 G N 110.580 14.920 8.859 -REMARK 15 G HN 8.370 14.920 8.859 -REMARK 15 G CA 45.340 14.920 8.859 -REMARK 15 G HA3 3.940 14.920 8.859 -REMARK 15 G C 173.830 14.920 8.859 -REMARK 74 D N 109.540 18.973 8.859 -REMARK 74 D HN 8.670 18.973 8.859 -REMARK 74 D CA 56.250 18.973 8.859 -REMARK 74 D HA 4.150 18.973 8.859 -REMARK 74 D CB 40.100 18.973 8.859 -REMARK 74 D C 174.800 18.973 8.859 - -DATA SEQUENCE STPQPPSGKT TPNSGDVQVT EDAVRRYLTR KPMTTKDLLK KFQTKKTGLS -DATA SEQUENCE SEQTVNVLAQ ILKRLNPERK MINDKMHFSL KE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 S N 117.619 - 1 S HN 8.280 - 1 S CA 58.230 - 1 S HA 4.480 - 1 S CB 63.860 - 1 S C 174.160 - 2 T N 118.789 - 2 T HN 8.150 - 2 T CA 59.740 - 2 T HA 4.660 - 2 T CB 69.730 - 3 P CA 63.100 - 3 P HA 4.390 - 3 P CB 32.120 - 3 P CG 27.440 - 3 P C 176.650 - 4 Q N 122.639 - 4 Q HN 8.460 - 4 Q CA 53.470 - 4 Q HA 4.590 - 4 Q CB 29.160 - 4 Q CG 33.940 - 6 P CA 63.060 - 6 P HA 4.440 - 6 P CB 32.040 - 6 P CG 27.480 - 6 P C 177.030 - 7 S N 116.509 - 7 S HN 8.420 - 7 S CA 58.410 - 7 S HA 4.400 - 7 S CB 63.940 - 7 S C 175.180 - 8 G N 111.789 - 8 G HN 8.420 - 8 G CA 45.400 - 8 G HA3 3.950 - 8 G C 173.830 - 9 K N 121.249 - 9 K HN 8.180 - 9 K CA 56.560 - 9 K HA 4.370 - 9 K CB 32.210 - 9 K CG 24.710 - 9 K C 176.800 - 10 T N 115.649 - 10 T HN 8.240 - 10 T CA 61.690 - 10 T HA 4.390 - 10 T CB 70.030 - 10 T C 174.420 - 11 T N 119.269 - 11 T HN 8.240 - 11 T CA 59.690 - 11 T HA 4.610 - 11 T CB 70.030 - 12 P CA 63.300 - 12 P HA 4.410 - 12 P CB 32.240 - 12 P CG 27.480 - 12 P C 176.620 - 13 N N 119.629 - 13 N HN 8.570 - 13 N CA 53.330 - 13 N HA 4.690 - 13 N CB 39.090 - 13 N C 175.360 - 16 D N 120.929 - 16 D HN 8.160 - 16 D CA 54.900 - 16 D HA 4.610 - 16 D CB 41.380 - 16 D C 176.430 - 17 V N 120.559 - 17 V HN 8.020 - 17 V CA 62.470 - 17 V HA 4.080 - 17 V CB 33.040 - 17 V C 175.180 - 18 Q N 123.439 - 18 Q HN 8.200 - 18 Q CA 54.990 - 18 Q HA 4.430 - 18 Q CB 30.980 - 18 Q CG 34.050 - 18 Q C 175.520 - 19 V N 124.619 - 19 V HN 8.890 - 19 V CA 62.160 - 19 V HA 3.630 - 19 V CB 29.670 - 19 V C 174.240 - 20 T N 113.569 - 20 T HN 6.630 - 20 T CA 58.520 - 20 T HA 4.600 - 20 T CB 72.490 - 20 T C 174.480 - 21 E N 122.819 - 21 E HN 9.120 - 21 E CA 60.130 - 21 E HA 3.770 - 21 E CB 30.090 - 21 E CG 36.950 - 21 E C 177.580 - 22 D N 117.099 - 22 D HN 8.390 - 22 D CA 57.360 - 22 D HA 4.270 - 22 D CB 41.190 - 22 D C 177.880 - 23 A N 122.089 - 23 A HN 7.910 - 23 A CA 55.000 - 23 A HA 3.950 - 23 A CB 19.000 - 23 A C 179.590 - 24 V N 117.029 - 24 V HN 7.890 - 24 V CA 67.680 - 24 V HA 3.680 - 24 V CB 31.690 - 24 V C 177.380 - 25 R N 119.859 - 25 R HN 8.780 - 25 R CA 60.150 - 25 R HA 3.670 - 25 R CB 30.250 - 25 R CG 28.010 - 25 R C 178.610 - 26 R N 119.649 - 26 R HN 7.950 - 26 R CA 59.710 - 26 R HA 3.860 - 26 R CB 29.790 - 26 R CG 27.980 - 26 R C 179.300 - 27 Y N 117.439 - 27 Y HN 7.650 - 27 Y CA 61.390 - 27 Y HA 4.520 - 27 Y CB 37.810 - 27 Y C 178.260 - 28 L N 115.649 - 28 L HN 8.230 - 28 L CA 56.650 - 28 L HA 4.550 - 28 L CB 42.530 - 28 L CG 26.460 - 28 L C 178.440 - 29 T N 112.199 - 29 T HN 7.980 - 29 T CA 63.460 - 29 T HA 4.520 - 29 T CB 69.630 - 29 T C 175.910 - 30 R N 122.799 - 30 R HN 7.450 - 30 R CA 58.500 - 30 R HA 4.180 - 30 R CB 31.020 - 30 R CG 27.310 - 30 R C 176.710 - 31 K N 117.319 - 31 K HN 7.750 - 31 K CA 54.440 - 31 K HA 4.710 - 31 K CB 33.450 - 31 K CG 25.390 - 32 P CA 62.370 - 32 P HA 4.980 - 32 P CB 31.950 - 32 P CG 28.050 - 32 P C 177.940 - 33 M N 122.459 - 33 M HN 8.950 - 33 M CA 54.670 - 33 M HA 5.210 - 33 M CB 38.240 - 33 M CG 32.340 - 33 M C 176.100 - 34 T N 114.539 - 34 T HN 8.940 - 34 T CA 60.450 - 34 T HA 4.710 - 34 T CB 71.250 - 34 T C 175.740 - 35 T N 114.579 - 35 T HN 9.110 - 35 T CA 66.780 - 35 T HA 3.770 - 35 T CB 67.510 - 35 T C 176.910 - 36 K N 120.559 - 36 K HN 8.040 - 36 K CA 60.600 - 36 K HA 3.820 - 36 K CB 32.500 - 36 K CG 26.220 - 36 K C 178.060 - 37 D N 119.629 - 37 D HN 7.810 - 37 D CA 57.320 - 37 D HA 4.180 - 37 D CB 40.710 - 37 D C 179.080 - 38 L N 120.559 - 38 L HN 8.060 - 38 L CA 57.890 - 38 L HA 3.860 - 38 L CB 42.580 - 38 L CG 27.330 - 38 L C 178.530 - 39 L N 118.969 - 39 L HN 8.220 - 39 L CA 58.250 - 39 L HA 3.850 - 39 L CB 41.540 - 39 L CG 27.510 - 39 L C 179.970 - 40 K N 118.599 - 40 K HN 7.670 - 40 K CA 58.780 - 40 K HA 3.930 - 40 K CB 32.530 - 40 K CG 25.780 - 40 K C 178.150 - 41 K N 114.989 - 41 K HN 7.210 - 41 K CA 54.890 - 41 K HA 3.870 - 41 K CB 31.100 - 41 K CG 22.850 - 41 K C 176.530 - 42 F N 120.239 - 42 F HN 7.460 - 42 F CA 55.290 - 42 F HA 4.660 - 42 F CB 39.330 - 42 F C 174.680 - 43 Q N 122.019 - 43 Q HN 8.190 - 43 Q CA 56.400 - 43 Q HA 4.340 - 43 Q CB 29.260 - 43 Q CG 34.320 - 43 Q C 178.420 - 44 T N 119.849 - 44 T HN 9.110 - 44 T CA 64.900 - 44 T HA 4.320 - 44 T CB 68.700 - 44 T C 178.130 - 45 K N 120.369 - 45 K HN 8.320 - 45 K CA 58.280 - 45 K HA 4.170 - 45 K CB 32.280 - 45 K CG 24.930 - 45 K C 176.530 - 46 K N 116.879 - 46 K HN 7.740 - 46 K CA 56.760 - 46 K HA 4.450 - 46 K CB 33.430 - 46 K CG 25.280 - 46 K C 177.680 - 47 T N 110.079 - 47 T HN 8.240 - 47 T CA 62.100 - 47 T HA 4.550 - 47 T CB 70.070 - 47 T C 177.190 - 48 G N 110.749 - 48 G HN 8.290 - 48 G CA 45.870 - 48 G HA3 3.770 - 48 G HA2 4.130 - 48 G C 174.050 - 49 L N 121.779 - 49 L HN 8.070 - 49 L CA 53.930 - 49 L HA 4.500 - 49 L CB 43.590 - 49 L CG 27.250 - 49 L C 177.190 - 50 S N 115.259 - 50 S HN 8.590 - 50 S CA 56.900 - 50 S HA 4.620 - 50 S CB 65.510 - 50 S C 177.470 - 51 S N 122.089 - 51 S HN 9.520 - 51 S CA 62.400 - 51 S HA 4.220 - 51 S CB 62.400 - 51 S C 176.130 - 52 E N 121.729 - 52 E HN 8.570 - 52 E CA 59.880 - 52 E HA 3.950 - 52 E CB 29.540 - 52 E CG 36.500 - 52 E C 179.190 - 53 Q N 119.069 - 53 Q HN 7.940 - 53 Q CA 58.540 - 53 Q HA 4.080 - 53 Q CB 29.580 - 53 Q CG 34.310 - 53 Q C 178.160 - 54 T N 116.879 - 54 T HN 8.240 - 54 T CA 67.730 - 54 T HA 3.570 - 54 T CB 68.750 - 54 T C 175.180 - 55 V N 120.109 - 55 V HN 7.640 - 55 V CA 67.740 - 55 V HA 3.310 - 55 V CB 32.090 - 55 V C 177.510 - 56 N N 116.879 - 56 N HN 7.720 - 56 N CA 56.840 - 56 N HA 4.350 - 56 N CB 39.160 - 56 N C 178.050 - 57 V N 119.629 - 57 V HN 8.560 - 57 V CA 65.870 - 57 V HA 3.760 - 57 V CB 31.820 - 57 V C 178.450 - 58 L N 120.239 - 58 L HN 8.110 - 58 L CA 57.790 - 58 L HA 3.820 - 58 L CB 42.020 - 58 L CG 27.630 - 58 L C 178.440 - 59 A N 121.729 - 59 A HN 8.600 - 59 A CA 56.060 - 59 A HA 3.770 - 59 A CB 18.040 - 59 A C 179.010 - 60 Q N 115.649 - 60 Q HN 7.490 - 60 Q CA 58.880 - 60 Q HA 3.870 - 60 Q CB 28.460 - 60 Q CG 33.860 - 60 Q C 179.480 - 61 I N 120.149 - 61 I HN 8.000 - 61 I CA 65.460 - 61 I HA 3.510 - 61 I CB 38.750 - 61 I C 177.830 - 62 L N 119.859 - 62 L HN 8.780 - 62 L CA 58.660 - 62 L HA 3.680 - 62 L CB 41.490 - 62 L CG 27.740 - 62 L C 179.340 - 63 K N 119.019 - 63 K HN 8.120 - 63 K CA 59.800 - 63 K HA 3.960 - 63 K CB 32.480 - 63 K CG 26.200 - 63 K C 178.810 - 64 R N 118.609 - 64 R HN 7.390 - 64 R CA 58.800 - 64 R HA 4.050 - 64 R CB 30.440 - 64 R CG 27.880 - 64 R C 178.630 - 65 L N 117.919 - 65 L HN 8.240 - 65 L CA 56.360 - 65 L HA 4.000 - 65 L CB 43.450 - 65 L CG 26.450 - 65 L C 176.620 - 66 N N 113.249 - 66 N HN 7.960 - 66 N CA 53.390 - 66 N HA 4.470 - 66 N CB 37.920 - 67 P CA 62.530 - 67 P HA 4.530 - 67 P CB 32.530 - 67 P CG 27.530 - 67 P C 176.520 - 68 E N 120.969 - 68 E HN 8.450 - 68 E CA 57.000 - 68 E HA 4.260 - 68 E CB 30.570 - 68 E CG 36.870 - 68 E C 175.950 - 69 R N 123.729 - 69 R HN 8.470 - 69 R CA 54.870 - 69 R HA 5.020 - 69 R CB 31.950 - 69 R CG 27.610 - 69 R C 175.910 - 70 K N 124.099 - 70 K HN 8.870 - 70 K CA 54.870 - 70 K HA 4.490 - 70 K CB 36.260 - 70 K CG 24.410 - 70 K C 174.870 - 71 M N 124.809 - 71 M HN 8.730 - 71 M CA 53.940 - 71 M HA 4.880 - 71 M CB 31.170 - 71 M CG 31.480 - 71 M C 176.130 - 72 I N 126.769 - 72 I HN 8.430 - 72 I CA 61.140 - 72 I HA 4.080 - 72 I CB 40.240 - 72 I C 176.020 - 73 N N 126.869 - 73 N HN 9.400 - 73 N CA 54.910 - 73 N HA 4.250 - 73 N CB 37.260 - 73 N C 174.260 - 75 K N 118.319 - 75 K HN 7.810 - 75 K CA 54.760 - 75 K HA 4.720 - 75 K CB 36.310 - 75 K CG 24.530 - 75 K C 176.820 - 76 M N 129.559 - 76 M HN 9.250 - 76 M CA 57.130 - 76 M HA 4.480 - 76 M CB 31.590 - 76 M CG 31.630 - 76 M C 175.160 - 77 H N 125.869 - 77 H HN 9.260 - 77 H CA 54.940 - 77 H HA 4.570 - 77 H CB 32.360 - 77 H C 173.720 - 78 F N 120.649 - 78 F HN 9.190 - 78 F CA 56.350 - 78 F HA 5.600 - 78 F CB 42.520 - 78 F C 175.850 - 79 S N 113.909 - 79 S HN 8.800 - 79 S CA 57.650 - 79 S HA 4.880 - 79 S CB 65.910 - 79 S C 172.040 - 80 L N 123.779 - 80 L HN 7.490 - 80 L CA 53.450 - 80 L HA 4.880 - 80 L CB 46.400 - 80 L CG 27.580 - 80 L C 175.580 - 81 K N 122.269 - 81 K HN 8.490 - 81 K CA 56.310 - 81 K HA 4.320 - 81 K CB 33.720 - 81 K CG 24.790 - 81 K C 175.930 - 82 E N 126.819 - 82 E HN 8.050 - 82 E CA 58.200 - 82 E HA 4.080 - 82 E CB 31.120 - -S2 -1 0.309409841288 S -2 0.30833671204 T -3 0.327646821625 P -4 0.346760523512 Q -6 0.276947410135 P -7 0.199260440548 S -8 0.201657311649 G -9 0.239324574584 K -10 0.333171229025 T -11 0.367331349156 T -12 0.395862563194 P -13 0.434772268903 N -16 0.702922708968 D -17 0.701464621942 V -18 0.739050910271 Q -19 0.805163481656 V -20 0.869261421778 T -21 0.897622231556 E -22 0.903866276729 D -23 0.901290295377 A -24 0.903629162206 V -25 0.905441937469 R -26 0.896990967826 R -27 0.863938953313 Y -28 0.818360089612 L -29 0.778241706174 T -30 0.771123715355 R -31 0.786953744717 K -32 0.813138622267 P -33 0.839392979793 M -34 0.861595560909 T -35 0.894309576074 T -36 0.904986259099 K -37 0.910051378248 D -38 0.891415255739 L -39 0.880188748589 L -40 0.860807112971 K -41 0.835409366329 K -42 0.824569544712 F -43 0.812440323676 Q -44 0.817335140463 T -45 0.764333030688 K -46 0.702925345878 K -47 0.645929693804 T -48 0.648914799009 G -49 0.706880368191 L -50 0.79500734981 S -51 0.865061018726 S -52 0.892010433539 E -53 0.902527751222 Q -54 0.91489664891 T -55 0.917400826018 V -56 0.91060911556 N -57 0.895228517805 V -58 0.889601012124 L -59 0.892051240551 A -60 0.902313610854 Q -61 0.90497058414 I -62 0.903445140568 L -63 0.884689596699 K -64 0.863834091001 R -65 0.825104897931 L -66 0.780355340544 N -67 0.741184426078 P -68 0.736091915855 E -69 0.766540918631 R -70 0.785464617111 K -71 0.792722134293 M -72 0.787403132045 I -73 0.813630051474 N -75 0.832644975822 K -76 0.824695843717 M -77 0.82522275259 H -78 0.84863088135 F -79 0.846143559477 S -80 0.832593763418 L -81 0.78002833989 K -82 0.761750053148 E - -pH -6.50 diff --git a/train_model/shifts/5688.tab b/train_model/shifts/5688.tab deleted file mode 100644 index bbfcdaf..0000000 --- a/train_model/shifts/5688.tab +++ /dev/null @@ -1,1667 +0,0 @@ -REMARK SHIFT outlier: 62 R CA, SPARTA prediction error -7.7127 ppm -REMARK SHIFT outlier: 62 R CA, SPARTA prediction error -7.7127 ppm -REMARK SHIFT outlier: 62 R CA, SPARTA prediction error -7.7127 ppm -REMARK SHIFT outlier: 62 R CA, SPARTA prediction error -7.7127 ppm - -DATA SEQUENCE GSHMQALSYR EAVLRAVDRL NEQSSEANLY RLLELDQPPK ADEDPGTPKP -DATA SEQUENCE VSFTVKETVC PRPTRQPPEL CDFKENGRVK QCVGTVTLDQ IKDPLDITCN -DATA SEQUENCE EVQGV - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 6 A HA 4.360 - 6 A HN 8.330 - 6 A C 177.550 - 6 A CA 52.433 - 6 A N 126.914 - 7 L HA 4.430 - 7 L HN 8.250 - 7 L C 177.430 - 7 L CA 54.843 - 7 L N 122.314 - 8 S HA 4.570 - 8 S HN 8.290 - 8 S C 174.800 - 8 S CA 57.513 - 8 S N 116.544 - 9 Y HA 3.970 - 9 Y HN 9.120 - 9 Y C 176.670 - 9 Y CA 62.653 - 9 Y N 124.384 - 10 R HA 3.590 - 10 R HN 8.680 - 10 R C 178.030 - 10 R CA 60.173 - 10 R N 118.324 - 11 E HA 3.850 - 11 E HN 7.800 - 11 E C 178.740 - 11 E CA 59.533 - 11 E N 118.544 - 12 A HA 3.940 - 12 A HN 8.350 - 12 A C 176.730 - 12 A CA 55.233 - 12 A N 123.764 - 13 V HA 3.120 - 13 V HN 7.920 - 13 V C 177.450 - 13 V CA 66.933 - 13 V N 121.804 - 14 L HA 3.790 - 14 L HN 8.430 - 14 L C 180.640 - 14 L CA 58.653 - 14 L N 121.964 - 15 R HA 4.200 - 15 R HN 8.020 - 15 R C 178.830 - 15 R CA 58.953 - 15 R N 120.264 - 16 A HA 4.110 - 16 A HN 7.780 - 16 A C 179.440 - 16 A CA 55.233 - 16 A N 125.214 - 17 V HA 3.520 - 17 V HN 8.270 - 17 V C 178.140 - 17 V CA 67.053 - 17 V N 121.534 - 18 D HA 4.690 - 18 D HN 7.760 - 18 D C 179.430 - 18 D CA 57.653 - 18 D N 121.794 - 19 R HA 4.140 - 19 R HN 8.050 - 19 R C 178.900 - 19 R CA 59.133 - 19 R N 122.364 - 20 L HA 4.000 - 20 L HN 8.450 - 20 L C 180.710 - 20 L CA 58.363 - 20 L N 123.114 - 21 N HA 4.590 - 21 N HN 8.250 - 21 N C 177.440 - 21 N CA 56.333 - 21 N N 118.284 - 22 E HA 4.060 - 22 E HN 8.190 - 22 E C 178.130 - 22 E CA 59.093 - 22 E N 122.134 - 23 Q HA 4.420 - 23 Q HN 7.550 - 23 Q C 175.590 - 23 Q CA 55.543 - 23 Q N 117.004 - 24 S HA 4.490 - 24 S HN 7.330 - 24 S CA 57.653 - 24 S N 116.694 - 25 S HA 4.730 - 25 S HN 8.690 - 25 S C 175.280 - 25 S CA 57.483 - 25 S N 118.944 - 26 E HA 4.370 - 26 E HN 8.370 - 26 E C 174.200 - 26 E CA 56.433 - 26 E N 123.364 - 27 A HA 4.160 - 27 A HN 8.670 - 27 A C 178.000 - 27 A CA 55.103 - 27 A N 122.734 - 28 N HA 5.330 - 28 N HN 8.390 - 28 N C 175.000 - 28 N CA 52.303 - 28 N N 116.584 - 29 L HA 3.930 - 29 L HN 8.310 - 29 L C 177.910 - 29 L CA 55.113 - 29 L N 120.214 - 30 Y HA 4.900 - 30 Y HN 9.620 - 30 Y C 174.610 - 30 Y CA 58.723 - 30 Y N 127.884 - 31 R HA 4.830 - 31 R HN 8.580 - 31 R C 175.150 - 31 R CA 53.583 - 31 R N 121.404 - 32 L HA 4.240 - 32 L HN 8.890 - 32 L C 174.050 - 32 L CA 57.333 - 32 L N 126.744 - 33 L HA 4.840 - 33 L HN 9.430 - 33 L C 175.620 - 33 L CA 56.033 - 33 L N 132.874 - 34 E HA 4.660 - 34 E HN 7.690 - 34 E C 173.590 - 34 E CA 55.483 - 34 E N 118.974 - 35 L HA 4.870 - 35 L HN 8.680 - 35 L C 175.090 - 35 L CA 54.273 - 35 L N 126.664 - 36 D HA 4.820 - 36 D HN 8.580 - 36 D C 175.790 - 36 D CA 54.133 - 36 D N 128.454 - 46 G HA2 4.200 - 46 G HN 8.680 - 46 G HA3 3.780 - 46 G C 174.510 - 46 G CA 45.483 - 46 G N 108.314 - 47 T HA 4.690 - 47 T HN 7.570 - 47 T CA 59.533 - 47 T N 117.454 - 48 P HA 4.560 - 48 P C 176.360 - 48 P CA 63.413 - 49 K HA 5.070 - 49 K HN 9.260 - 49 K CA 53.153 - 49 K N 124.004 - 50 P HA 4.970 - 50 P C 176.120 - 50 P CA 62.653 - 51 V HA 4.720 - 51 V HN 8.620 - 51 V C 174.140 - 51 V CA 59.773 - 51 V N 118.504 - 52 S HA 5.300 - 52 S HN 8.580 - 52 S C 172.880 - 52 S CA 57.213 - 52 S N 120.114 - 53 F HA 5.450 - 53 F HN 8.660 - 53 F C 172.860 - 53 F CA 55.853 - 53 F N 122.384 - 54 T HA 5.650 - 54 T HN 9.180 - 54 T C 175.970 - 54 T CA 58.633 - 54 T N 112.324 - 55 V HA 5.360 - 55 V HN 9.010 - 55 V C 173.630 - 55 V CA 58.353 - 55 V N 114.884 - 56 K HA 5.740 - 56 K HN 9.310 - 56 K C 173.980 - 56 K CA 54.353 - 56 K N 122.484 - 57 E HA 2.790 - 57 E HN 8.500 - 57 E C 175.500 - 57 E CA 57.793 - 57 E N 130.904 - 58 T HA 5.210 - 58 T HN 7.970 - 58 T C 174.260 - 58 T CA 60.653 - 58 T N 115.824 - 59 V HA 4.110 - 59 V HN 7.930 - 59 V C 177.530 - 59 V CA 61.313 - 59 V N 106.884 - 60 C HA 4.550 - 60 C HN 8.260 - 60 C CA 52.663 - 60 C N 123.144 - 61 P HA 4.940 - 61 P C 177.300 - 61 P CA 62.263 - 62 R HA 3.960 - 62 R HN 9.270 - 62 R N 127.754 - 63 P HA 4.540 - 63 P C 176.920 - 63 P CA 64.453 - 64 T HA 4.100 - 64 T HN 7.550 - 64 T C 174.970 - 64 T CA 63.693 - 64 T N 111.714 - 65 R HA 4.170 - 65 R HN 8.200 - 65 R C 175.690 - 65 R CA 56.183 - 65 R N 120.894 - 66 Q HA 4.490 - 66 Q HN 7.430 - 66 Q CA 54.233 - 66 Q N 121.804 - 67 P HA 4.650 - 67 P CA 60.963 - 68 P HA 3.790 - 68 P C 177.800 - 68 P CA 65.593 - 69 E HA 3.810 - 69 E HN 8.330 - 69 E C 176.610 - 69 E CA 58.093 - 69 E N 113.314 - 70 L HA 4.340 - 70 L HN 7.750 - 70 L C 176.830 - 70 L CA 54.203 - 70 L N 118.724 - 71 C HA 4.520 - 71 C HN 7.740 - 71 C C 172.790 - 71 C CA 56.233 - 71 C N 122.694 - 72 D HA 4.160 - 72 D HN 8.470 - 72 D C 176.190 - 72 D CA 54.333 - 72 D N 125.094 - 73 F HA 4.330 - 73 F HN 8.150 - 73 F C 176.370 - 73 F CA 59.713 - 73 F N 119.184 - 74 K HA 4.040 - 74 K HN 9.060 - 74 K C 177.480 - 74 K CA 55.863 - 74 K N 126.174 - 75 E HA 4.010 - 75 E HN 8.990 - 75 E C 177.600 - 75 E CA 58.633 - 75 E N 132.004 - 76 N HA 4.620 - 76 N HN 8.930 - 76 N C 175.720 - 76 N CA 53.733 - 76 N N 121.014 - 77 G HA2 3.940 - 77 G HN 7.880 - 77 G HA3 3.450 - 77 G C 172.330 - 77 G CA 45.733 - 77 G N 106.294 - 78 R HA 4.240 - 78 R HN 8.960 - 78 R C 175.300 - 78 R CA 57.583 - 78 R N 125.154 - 79 V HA 5.190 - 79 V HN 8.670 - 79 V C 176.170 - 79 V CA 60.863 - 79 V N 122.224 - 80 K HA 5.120 - 80 K HN 8.840 - 80 K C 174.050 - 80 K CA 53.983 - 80 K N 122.424 - 81 Q HA 4.740 - 81 Q HN 8.810 - 81 Q C 175.280 - 81 Q CA 54.513 - 81 Q N 122.754 - 82 C HA 5.440 - 82 C HN 9.380 - 82 C C 172.760 - 82 C CA 54.833 - 82 C N 128.574 - 83 V HA 5.070 - 83 V HN 8.530 - 83 V C 175.110 - 83 V CA 59.543 - 83 V N 118.634 - 84 G HA2 5.010 - 84 G HN 8.020 - 84 G HA3 4.380 - 84 G C 173.060 - 84 G CA 45.663 - 84 G N 112.074 - 85 T HA 5.480 - 85 T HN 8.930 - 85 T C 173.150 - 85 T CA 60.463 - 85 T N 119.644 - 86 V HA 4.850 - 86 V HN 8.850 - 86 V CA 59.373 - 86 V N 114.754 - 87 T HA 4.720 - 87 T HN 8.330 - 87 T C 176.850 - 87 T CA 60.403 - 87 T N 116.914 - 88 L HA 4.210 - 88 L HN 8.690 - 88 L C 176.960 - 88 L CA 56.013 - 88 L N 122.224 - 95 L HA 4.340 - 95 L HN 8.400 - 95 L C 176.750 - 95 L CA 55.103 - 95 L N 123.364 - 96 D HA 4.830 - 96 D HN 8.790 - 96 D C 174.950 - 96 D CA 53.513 - 96 D N 126.064 - 97 I HA 4.720 - 97 I HN 7.570 - 97 I C 175.270 - 97 I CA 59.653 - 97 I N 119.524 - 98 T HA 4.520 - 98 T HN 8.550 - 98 T C 173.760 - 98 T CA 61.153 - 98 T N 121.524 - 99 C HA 5.690 - 99 C HN 8.850 - 99 C C 173.150 - 99 C CA 54.853 - 99 C N 124.064 - 100 N HA 5.010 - 100 N HN 8.820 - 100 N C 174.000 - 100 N CA 52.153 - 100 N N 121.134 - 101 E HA 4.480 - 101 E HN 8.960 - 101 E C 176.080 - 101 E CA 57.583 - 101 E N 125.194 - 102 V HA 4.270 - 102 V HN 8.500 - 102 V C 175.530 - 102 V CA 61.693 - 102 V N 125.264 - 6 A HA 4.410 - 6 A HN 8.330 - 6 A C 177.670 - 6 A CA 52.413 - 6 A N 127.184 - 7 L HA 4.430 - 7 L HN 8.250 - 7 L C 177.270 - 7 L CA 54.703 - 7 L N 122.834 - 8 S HA 4.570 - 8 S HN 8.290 - 8 S C 174.930 - 8 S CA 57.513 - 8 S N 116.164 - 9 Y HA 3.970 - 9 Y HN 9.120 - 9 Y C 176.670 - 9 Y CA 62.653 - 9 Y N 124.264 - 10 R HA 3.590 - 10 R HN 8.680 - 10 R C 178.030 - 10 R CA 60.173 - 10 R N 118.234 - 11 E HA 3.850 - 11 E HN 7.800 - 11 E C 179.100 - 11 E CA 59.503 - 11 E N 118.504 - 12 A HA 3.940 - 12 A HN 8.350 - 12 A C 176.680 - 12 A CA 55.243 - 12 A N 123.764 - 13 V HA 3.120 - 13 V HN 7.920 - 13 V C 177.450 - 13 V CA 67.053 - 13 V N 121.654 - 14 L HA 3.790 - 14 L HN 8.430 - 14 L C 180.650 - 14 L CA 58.713 - 14 L N 121.964 - 15 R HA 4.200 - 15 R HN 8.020 - 15 R C 178.830 - 15 R CA 58.953 - 15 R N 120.374 - 16 A HA 4.110 - 16 A HN 7.780 - 16 A C 179.440 - 16 A CA 55.333 - 16 A N 125.174 - 17 V HA 3.520 - 17 V HN 8.270 - 17 V C 177.860 - 17 V CA 67.053 - 17 V N 121.474 - 18 D HA 4.660 - 18 D HN 7.760 - 18 D C 179.430 - 18 D CA 57.853 - 18 D N 122.254 - 19 R HA 4.140 - 19 R HN 8.050 - 19 R C 178.920 - 19 R CA 59.133 - 19 R N 122.374 - 20 L HA 4.000 - 20 L HN 8.450 - 20 L C 180.430 - 20 L CA 58.333 - 20 L N 123.244 - 21 N HA 4.580 - 21 N HN 8.250 - 21 N C 177.330 - 21 N CA 56.213 - 21 N N 117.984 - 22 E HA 4.130 - 22 E HN 8.190 - 22 E C 178.130 - 22 E CA 59.013 - 22 E N 122.134 - 23 Q HA 4.420 - 23 Q HN 7.550 - 23 Q C 175.590 - 23 Q CA 55.543 - 23 Q N 117.004 - 24 S HA 4.490 - 24 S HN 7.330 - 24 S CA 57.363 - 24 S N 116.824 - 25 S HA 4.730 - 25 S HN 8.690 - 25 S C 175.280 - 25 S CA 57.483 - 25 S N 118.944 - 26 E HA 4.370 - 26 E HN 8.370 - 26 E C 174.200 - 26 E CA 56.433 - 26 E N 123.364 - 27 A HA 4.160 - 27 A HN 8.670 - 27 A C 178.090 - 27 A CA 55.103 - 27 A N 122.734 - 28 N HA 5.330 - 28 N HN 8.390 - 28 N C 175.000 - 28 N CA 52.303 - 28 N N 116.584 - 29 L HA 3.930 - 29 L HN 8.310 - 29 L C 177.890 - 29 L CA 55.113 - 29 L N 120.214 - 30 Y HA 4.900 - 30 Y HN 9.620 - 30 Y C 174.220 - 30 Y CA 58.643 - 30 Y N 128.124 - 31 R HA 4.830 - 31 R HN 8.580 - 31 R C 175.100 - 31 R CA 53.363 - 31 R N 121.094 - 32 L HA 4.240 - 32 L HN 8.890 - 32 L C 174.050 - 32 L CA 57.373 - 32 L N 126.524 - 33 L HA 4.840 - 33 L HN 9.430 - 33 L C 175.620 - 33 L CA 56.033 - 33 L N 132.874 - 34 E HA 4.660 - 34 E HN 7.690 - 34 E C 173.590 - 34 E CA 55.483 - 34 E N 118.974 - 35 L HA 4.870 - 35 L HN 8.680 - 35 L C 175.090 - 35 L CA 54.273 - 35 L N 126.664 - 36 D HA 4.820 - 36 D HN 8.580 - 36 D C 175.790 - 36 D CA 54.133 - 36 D N 128.454 - 46 G HA2 4.230 - 46 G HN 8.680 - 46 G HA3 3.780 - 46 G C 174.670 - 46 G CA 45.433 - 46 G N 107.814 - 47 T HA 4.690 - 47 T HN 7.570 - 47 T CA 59.403 - 47 T N 116.994 - 48 P HA 4.600 - 48 P C 176.450 - 48 P CA 63.393 - 49 K HA 5.050 - 49 K HN 9.260 - 49 K CA 52.333 - 49 K N 124.224 - 50 P HA 4.970 - 50 P C 176.470 - 50 P CA 62.653 - 51 V HA 4.730 - 51 V HN 8.620 - 51 V C 174.120 - 51 V CA 59.633 - 51 V N 118.024 - 52 S HA 5.270 - 52 S HN 8.580 - 52 S C 172.880 - 52 S CA 57.283 - 52 S N 120.004 - 53 F HA 5.450 - 53 F HN 8.660 - 53 F C 172.860 - 53 F CA 55.853 - 53 F N 122.384 - 54 T HA 5.620 - 54 T HN 9.180 - 54 T C 175.970 - 54 T CA 58.533 - 54 T N 112.314 - 55 V HA 5.360 - 55 V HN 9.010 - 55 V C 173.630 - 55 V CA 58.353 - 55 V N 114.884 - 56 K HA 5.740 - 56 K HN 9.310 - 56 K C 173.980 - 56 K CA 54.353 - 56 K N 122.484 - 57 E HA 2.790 - 57 E HN 8.500 - 57 E C 175.500 - 57 E CA 57.793 - 57 E N 130.904 - 58 T HA 5.210 - 58 T HN 7.970 - 58 T C 174.260 - 58 T CA 60.653 - 58 T N 115.824 - 59 V HA 4.110 - 59 V HN 7.930 - 59 V C 177.530 - 59 V CA 61.313 - 59 V N 106.884 - 60 C HA 4.550 - 60 C HN 8.260 - 60 C CA 52.663 - 60 C N 123.144 - 61 P HA 4.940 - 61 P C 177.250 - 61 P CA 62.263 - 62 R HA 3.960 - 62 R HN 9.270 - 62 R N 127.614 - 63 P HA 4.540 - 63 P C 176.920 - 63 P CA 64.413 - 64 T HA 4.100 - 64 T HN 7.550 - 64 T C 174.880 - 64 T CA 63.693 - 64 T N 111.944 - 65 R HA 4.150 - 65 R HN 8.200 - 65 R C 175.600 - 65 R CA 56.283 - 65 R N 120.504 - 66 Q HA 4.490 - 66 Q HN 7.430 - 66 Q CA 54.253 - 66 Q N 121.634 - 67 P HA 4.650 - 67 P CA 60.963 - 68 P HA 3.790 - 68 P C 177.800 - 68 P CA 65.593 - 69 E HA 3.810 - 69 E HN 8.330 - 69 E C 176.610 - 69 E CA 58.093 - 69 E N 113.314 - 70 L HA 4.340 - 70 L HN 7.750 - 70 L C 176.830 - 70 L CA 54.203 - 70 L N 118.724 - 71 C HA 4.520 - 71 C HN 7.740 - 71 C C 172.790 - 71 C CA 56.233 - 71 C N 122.694 - 72 D HA 4.160 - 72 D HN 8.470 - 72 D C 176.190 - 72 D CA 54.333 - 72 D N 125.094 - 73 F HA 4.330 - 73 F HN 8.150 - 73 F C 176.450 - 73 F CA 59.713 - 73 F N 119.184 - 74 K HA 4.040 - 74 K HN 9.060 - 74 K C 177.480 - 74 K CA 55.863 - 74 K N 126.174 - 75 E HA 4.010 - 75 E HN 8.990 - 75 E C 177.600 - 75 E CA 58.633 - 75 E N 132.004 - 76 N HA 4.620 - 76 N HN 8.930 - 76 N C 175.720 - 76 N CA 53.733 - 76 N N 121.014 - 77 G HA2 3.940 - 77 G HN 7.880 - 77 G HA3 3.450 - 77 G C 172.330 - 77 G CA 45.733 - 77 G N 106.294 - 78 R HA 4.240 - 78 R HN 8.960 - 78 R C 175.300 - 78 R CA 57.583 - 78 R N 125.154 - 79 V HA 5.190 - 79 V HN 8.670 - 79 V C 176.170 - 79 V CA 60.863 - 79 V N 122.224 - 80 K HA 5.120 - 80 K HN 8.840 - 80 K C 174.050 - 80 K CA 53.983 - 80 K N 122.424 - 81 Q HA 4.740 - 81 Q HN 8.810 - 81 Q C 175.280 - 81 Q CA 54.513 - 81 Q N 122.754 - 82 C HA 5.440 - 82 C HN 9.380 - 82 C C 172.760 - 82 C CA 54.733 - 82 C N 128.924 - 83 V HA 5.070 - 83 V HN 8.530 - 83 V C 175.110 - 83 V CA 59.543 - 83 V N 118.634 - 84 G HA2 5.270 - 84 G HN 8.020 - 84 G HA3 3.970 - 84 G C 173.430 - 84 G CA 45.443 - 84 G N 112.554 - 85 T HA 5.530 - 85 T HN 8.930 - 85 T C 173.060 - 85 T CA 60.463 - 85 T N 119.234 - 86 V HA 4.770 - 86 V HN 8.850 - 86 V CA 59.583 - 86 V N 113.314 - 87 T HA 4.730 - 87 T HN 8.330 - 87 T C 176.770 - 87 T CA 60.023 - 87 T N 114.764 - 88 L HA 4.210 - 88 L HN 8.690 - 88 L C 177.080 - 88 L CA 56.033 - 88 L N 120.894 - 95 L HA 4.240 - 95 L HN 8.400 - 95 L C 177.670 - 95 L CA 55.433 - 95 L N 123.024 - 96 D HA 4.900 - 96 D HN 8.790 - 96 D C 175.270 - 96 D CA 53.183 - 96 D N 128.824 - 97 I HA 4.770 - 97 I HN 7.570 - 97 I C 174.920 - 97 I CA 59.563 - 97 I N 118.234 - 98 T HA 4.540 - 98 T HN 8.550 - 98 T C 173.760 - 98 T CA 60.933 - 98 T N 121.824 - 99 C HA 5.690 - 99 C HN 8.850 - 99 C C 173.150 - 99 C CA 54.833 - 99 C N 123.904 - 100 N HA 5.010 - 100 N HN 8.820 - 100 N C 174.000 - 100 N CA 52.153 - 100 N N 121.134 - 101 E HA 4.480 - 101 E HN 8.960 - 101 E C 176.080 - 101 E CA 57.583 - 101 E N 125.194 - 102 V HA 4.270 - 102 V HN 8.500 - 102 V C 175.530 - 102 V CA 61.693 - 102 V N 125.264 - 6 A HA 4.410 - 6 A HN 8.330 - 6 A C 177.670 - 6 A CA 52.413 - 6 A N 127.184 - 7 L HA 4.430 - 7 L HN 8.250 - 7 L C 177.270 - 7 L CA 54.703 - 7 L N 122.834 - 8 S HA 4.570 - 8 S HN 8.290 - 8 S C 174.930 - 8 S CA 57.513 - 8 S N 116.164 - 9 Y HA 3.970 - 9 Y HN 9.120 - 9 Y C 176.670 - 9 Y CA 62.653 - 9 Y N 124.264 - 10 R HA 3.590 - 10 R HN 8.680 - 10 R C 178.030 - 10 R CA 60.173 - 10 R N 118.234 - 11 E HA 3.850 - 11 E HN 7.800 - 11 E C 179.100 - 11 E CA 59.503 - 11 E N 118.504 - 12 A HA 3.940 - 12 A HN 8.350 - 12 A C 176.680 - 12 A CA 55.243 - 12 A N 123.764 - 13 V HA 3.120 - 13 V HN 7.920 - 13 V C 177.450 - 13 V CA 67.053 - 13 V N 121.654 - 14 L HA 3.790 - 14 L HN 8.430 - 14 L C 180.660 - 14 L CA 58.713 - 14 L N 121.964 - 15 R HA 4.220 - 15 R HN 8.020 - 15 R C 179.140 - 15 R CA 58.723 - 15 R N 120.254 - 16 A HA 4.080 - 16 A HN 7.780 - 16 A C 180.030 - 16 A CA 55.233 - 16 A N 125.614 - 17 V HA 3.520 - 17 V HN 8.270 - 17 V C 177.690 - 17 V CA 67.213 - 17 V N 120.964 - 18 D HA 4.660 - 18 D HN 7.760 - 18 D C 179.600 - 18 D CA 57.883 - 18 D N 122.104 - 19 R HA 4.170 - 19 R HN 8.050 - 19 R C 178.860 - 19 R CA 58.333 - 19 R N 122.534 - 20 L HA 3.980 - 20 L HN 8.450 - 20 L C 180.470 - 20 L CA 58.213 - 20 L N 123.054 - 21 N HA 4.580 - 21 N HN 8.250 - 21 N C 177.490 - 21 N CA 56.303 - 21 N N 118.064 - 22 E HA 4.130 - 22 E HN 8.190 - 22 E C 178.190 - 22 E CA 59.083 - 22 E N 122.034 - 23 Q HA 4.420 - 23 Q HN 7.550 - 23 Q C 175.490 - 23 Q CA 55.523 - 23 Q N 117.454 - 24 S HA 4.490 - 24 S HN 7.330 - 24 S CA 57.283 - 24 S N 116.924 - 25 S HA 4.730 - 25 S HN 8.690 - 25 S C 175.280 - 25 S CA 57.563 - 25 S N 118.744 - 26 E HA 4.430 - 26 E HN 8.370 - 26 E C 174.580 - 26 E CA 56.183 - 26 E N 122.874 - 27 A HA 4.220 - 27 A HN 8.670 - 27 A C 179.440 - 27 A CA 54.643 - 27 A N 123.424 - 28 N HA 5.350 - 28 N HN 8.390 - 28 N C 175.000 - 28 N CA 52.013 - 28 N N 114.944 - 29 L HA 4.100 - 29 L HN 8.310 - 29 L C 178.090 - 29 L CA 55.353 - 29 L N 120.704 - 30 Y HA 4.950 - 30 Y HN 9.620 - 30 Y C 174.220 - 30 Y CA 58.513 - 30 Y N 128.224 - 31 R HA 4.830 - 31 R HN 8.580 - 31 R C 175.150 - 31 R CA 53.333 - 31 R N 121.424 - 32 L HA 4.240 - 32 L HN 8.890 - 32 L C 174.050 - 32 L CA 57.373 - 32 L N 126.524 - 33 L HA 4.840 - 33 L HN 9.430 - 33 L C 175.620 - 33 L CA 56.033 - 33 L N 132.874 - 34 E HA 4.660 - 34 E HN 7.690 - 34 E C 173.590 - 34 E CA 55.483 - 34 E N 118.974 - 35 L HA 4.870 - 35 L HN 8.680 - 35 L C 175.090 - 35 L CA 54.273 - 35 L N 126.664 - 36 D HA 4.820 - 36 D HN 8.580 - 36 D C 175.700 - 36 D CA 54.133 - 36 D N 128.454 - 46 G HA2 4.230 - 46 G HN 8.680 - 46 G HA3 3.780 - 46 G C 174.670 - 46 G CA 45.433 - 46 G N 107.814 - 47 T HA 4.690 - 47 T HN 7.570 - 47 T CA 59.403 - 47 T N 116.994 - 48 P HA 4.600 - 48 P C 176.450 - 48 P CA 63.393 - 49 K HA 5.070 - 49 K HN 9.260 - 49 K CA 52.153 - 49 K N 124.004 - 50 P HA 4.970 - 50 P C 176.470 - 50 P CA 62.653 - 51 V HA 4.730 - 51 V HN 8.620 - 51 V C 174.120 - 51 V CA 59.633 - 51 V N 118.024 - 52 S HA 5.270 - 52 S HN 8.580 - 52 S C 172.880 - 52 S CA 57.283 - 52 S N 120.004 - 53 F HA 5.450 - 53 F HN 8.660 - 53 F C 172.860 - 53 F CA 55.853 - 53 F N 122.384 - 54 T HA 5.620 - 54 T HN 9.180 - 54 T C 175.970 - 54 T CA 58.533 - 54 T N 112.314 - 55 V HA 5.360 - 55 V HN 9.010 - 55 V C 173.630 - 55 V CA 58.353 - 55 V N 114.884 - 56 K HA 5.740 - 56 K HN 9.310 - 56 K C 173.930 - 56 K CA 54.353 - 56 K N 122.534 - 57 E HA 2.720 - 57 E HN 8.500 - 57 E C 175.500 - 57 E CA 57.733 - 57 E N 130.994 - 58 T HA 5.230 - 58 T HN 7.970 - 58 T C 174.310 - 58 T CA 60.583 - 58 T N 115.824 - 59 V HA 4.110 - 59 V HN 7.930 - 59 V C 177.540 - 59 V CA 61.313 - 59 V N 107.214 - 60 C HA 4.500 - 60 C HN 8.260 - 60 C CA 52.823 - 60 C N 123.674 - 61 P HA 4.960 - 61 P C 174.900 - 61 P CA 62.113 - 62 R HA 4.420 - 62 R HN 9.270 - 62 R N 119.694 - 63 P HA 4.680 - 63 P C 175.490 - 63 P CA 62.283 - 64 T HA 4.570 - 64 T HN 7.550 - 64 T C 174.920 - 64 T CA 61.053 - 64 T N 116.294 - 65 R HA 4.460 - 65 R HN 8.200 - 65 R C 176.390 - 65 R CA 55.553 - 65 R N 126.314 - 66 Q HA 4.540 - 66 Q HN 7.430 - 66 Q CA 54.143 - 66 Q N 125.014 - 67 P HA 4.650 - 67 P CA 60.963 - 68 P HA 3.850 - 68 P C 177.800 - 68 P CA 65.533 - 69 E HA 3.810 - 69 E HN 8.330 - 69 E C 176.520 - 69 E CA 58.253 - 69 E N 113.574 - 70 L HA 4.360 - 70 L HN 7.750 - 70 L C 176.750 - 70 L CA 54.153 - 70 L N 118.834 - 71 C HA 4.510 - 71 C HN 7.740 - 71 C C 172.910 - 71 C CA 56.033 - 71 C N 122.794 - 72 D HA 4.160 - 72 D HN 8.470 - 72 D C 176.190 - 72 D CA 54.353 - 72 D N 125.334 - 73 F HA 4.330 - 73 F HN 8.150 - 73 F C 176.450 - 73 F CA 59.713 - 73 F N 119.184 - 74 K HA 4.040 - 74 K HN 9.060 - 74 K C 177.480 - 74 K CA 55.923 - 74 K N 126.024 - 75 E HA 4.010 - 75 E HN 8.990 - 75 E C 177.600 - 75 E CA 58.633 - 75 E N 132.004 - 76 N HA 4.620 - 76 N HN 8.930 - 76 N C 175.720 - 76 N CA 53.733 - 76 N N 121.014 - 77 G HA2 3.940 - 77 G HN 7.880 - 77 G HA3 3.450 - 77 G C 172.330 - 77 G CA 45.773 - 77 G N 106.234 - 78 R HA 4.240 - 78 R HN 8.960 - 78 R C 175.300 - 78 R CA 57.583 - 78 R N 125.144 - 79 V HA 5.190 - 79 V HN 8.670 - 79 V C 176.090 - 79 V CA 60.863 - 79 V N 122.224 - 80 K HA 5.120 - 80 K HN 8.840 - 80 K C 174.050 - 80 K CA 53.933 - 80 K N 122.444 - 81 Q HA 4.740 - 81 Q HN 8.810 - 81 Q C 175.280 - 81 Q CA 54.513 - 81 Q N 122.754 - 82 C HA 5.440 - 82 C HN 9.380 - 82 C C 172.760 - 82 C CA 54.733 - 82 C N 128.924 - 83 V HA 5.070 - 83 V HN 8.530 - 83 V C 175.110 - 83 V CA 59.543 - 83 V N 118.634 - 84 G HA2 5.270 - 84 G HN 8.020 - 84 G HA3 3.970 - 84 G C 173.430 - 84 G CA 45.443 - 84 G N 112.554 - 85 T HA 5.530 - 85 T HN 8.930 - 85 T C 173.060 - 85 T CA 60.463 - 85 T N 119.234 - 86 V HA 4.770 - 86 V HN 8.850 - 86 V CA 59.583 - 86 V N 113.314 - 87 T HA 4.730 - 87 T HN 8.330 - 87 T C 176.770 - 87 T CA 60.023 - 87 T N 114.764 - 88 L HA 4.210 - 88 L HN 8.690 - 88 L C 177.080 - 88 L CA 56.033 - 88 L N 120.894 - 95 L HA 4.240 - 95 L HN 8.400 - 95 L C 177.670 - 95 L CA 55.433 - 95 L N 123.024 - 96 D HA 4.900 - 96 D HN 8.790 - 96 D C 175.270 - 96 D CA 53.183 - 96 D N 128.824 - 97 I HA 4.770 - 97 I HN 7.570 - 97 I C 174.920 - 97 I CA 59.563 - 97 I N 118.234 - 98 T HA 4.540 - 98 T HN 8.550 - 98 T C 173.760 - 98 T CA 60.933 - 98 T N 121.824 - 99 C HA 5.690 - 99 C HN 8.850 - 99 C C 173.150 - 99 C CA 54.833 - 99 C N 123.904 - 100 N HA 5.010 - 100 N HN 8.820 - 100 N C 174.000 - 100 N CA 52.153 - 100 N N 121.134 - 101 E HA 4.480 - 101 E HN 8.960 - 101 E C 176.080 - 101 E CA 57.583 - 101 E N 125.194 - 102 V HA 4.270 - 102 V HN 8.500 - 102 V C 175.530 - 102 V CA 61.693 - 102 V N 125.264 - 6 A HA 4.360 - 6 A HN 8.330 - 6 A C 177.550 - 6 A CA 52.433 - 6 A N 126.914 - 7 L HA 4.430 - 7 L HN 8.250 - 7 L C 177.430 - 7 L CA 54.843 - 7 L N 122.314 - 8 S HA 4.570 - 8 S HN 8.290 - 8 S C 174.800 - 8 S CA 57.513 - 8 S N 116.544 - 9 Y HA 3.970 - 9 Y HN 9.120 - 9 Y C 176.670 - 9 Y CA 62.653 - 9 Y N 124.384 - 10 R HA 3.590 - 10 R HN 8.680 - 10 R C 178.030 - 10 R CA 60.173 - 10 R N 118.324 - 11 E HA 3.850 - 11 E HN 7.800 - 11 E C 178.740 - 11 E CA 59.533 - 11 E N 118.544 - 12 A HA 3.940 - 12 A HN 8.350 - 12 A C 176.730 - 12 A CA 55.233 - 12 A N 123.764 - 13 V HA 3.120 - 13 V HN 7.920 - 13 V C 177.450 - 13 V CA 66.933 - 13 V N 121.804 - 14 L HA 3.790 - 14 L HN 8.430 - 14 L C 180.640 - 14 L CA 58.653 - 14 L N 121.964 - 15 R HA 4.220 - 15 R HN 8.020 - 15 R C 179.140 - 15 R CA 58.723 - 15 R N 120.124 - 16 A HA 4.080 - 16 A HN 7.780 - 16 A C 180.030 - 16 A CA 55.233 - 16 A N 125.614 - 17 V HA 3.520 - 17 V HN 8.270 - 17 V C 177.940 - 17 V CA 67.213 - 17 V N 120.984 - 18 D HA 4.690 - 18 D HN 7.760 - 18 D C 179.600 - 18 D CA 57.723 - 18 D N 121.534 - 19 R HA 4.170 - 19 R HN 8.050 - 19 R C 178.760 - 19 R CA 58.333 - 19 R N 122.524 - 20 L HA 3.980 - 20 L HN 8.450 - 20 L C 180.770 - 20 L CA 58.213 - 20 L N 122.874 - 21 N HA 4.590 - 21 N HN 8.250 - 21 N C 177.550 - 21 N CA 56.413 - 21 N N 118.394 - 22 E HA 4.060 - 22 E HN 8.190 - 22 E C 178.190 - 22 E CA 59.173 - 22 E N 122.004 - 23 Q HA 4.420 - 23 Q HN 7.550 - 23 Q C 175.490 - 23 Q CA 55.523 - 23 Q N 117.454 - 24 S HA 4.490 - 24 S HN 7.330 - 24 S CA 57.613 - 24 S N 116.924 - 25 S HA 4.730 - 25 S HN 8.690 - 25 S C 175.280 - 25 S CA 57.563 - 25 S N 118.744 - 26 E HA 4.430 - 26 E HN 8.370 - 26 E C 174.480 - 26 E CA 56.183 - 26 E N 122.854 - 27 A HA 4.220 - 27 A HN 8.670 - 27 A C 179.440 - 27 A CA 54.643 - 27 A N 123.564 - 28 N HA 5.350 - 28 N HN 8.390 - 28 N C 175.000 - 28 N CA 51.953 - 28 N N 115.124 - 29 L HA 4.100 - 29 L HN 8.310 - 29 L C 178.130 - 29 L CA 55.353 - 29 L N 120.704 - 30 Y HA 4.950 - 30 Y HN 9.620 - 30 Y C 174.570 - 30 Y CA 58.533 - 30 Y N 128.124 - 31 R HA 4.830 - 31 R HN 8.580 - 31 R C 175.100 - 31 R CA 53.533 - 31 R N 121.804 - 32 L HA 4.240 - 32 L HN 8.890 - 32 L C 174.050 - 32 L CA 57.333 - 32 L N 126.744 - 33 L HA 4.840 - 33 L HN 9.430 - 33 L C 175.620 - 33 L CA 56.033 - 33 L N 132.874 - 34 E HA 4.660 - 34 E HN 7.690 - 34 E C 173.590 - 34 E CA 55.483 - 34 E N 118.974 - 35 L HA 4.870 - 35 L HN 8.680 - 35 L C 175.090 - 35 L CA 54.273 - 35 L N 126.664 - 36 D HA 4.820 - 36 D HN 8.580 - 36 D C 175.700 - 36 D CA 54.133 - 36 D N 128.454 - 46 G HA2 4.200 - 46 G HN 8.680 - 46 G HA3 3.780 - 46 G C 174.510 - 46 G CA 45.483 - 46 G N 108.314 - 47 T HA 4.690 - 47 T HN 7.570 - 47 T CA 59.533 - 47 T N 117.454 - 48 P HA 4.560 - 48 P C 176.360 - 48 P CA 63.413 - 49 K HA 5.050 - 49 K HN 9.260 - 49 K CA 52.333 - 49 K N 124.224 - 50 P HA 4.970 - 50 P C 176.120 - 50 P CA 62.653 - 51 V HA 4.720 - 51 V HN 8.620 - 51 V C 174.140 - 51 V CA 59.773 - 51 V N 118.504 - 52 S HA 5.300 - 52 S HN 8.580 - 52 S C 172.880 - 52 S CA 57.213 - 52 S N 120.114 - 53 F HA 5.450 - 53 F HN 8.660 - 53 F C 172.860 - 53 F CA 55.853 - 53 F N 122.384 - 54 T HA 5.650 - 54 T HN 9.180 - 54 T C 175.970 - 54 T CA 58.633 - 54 T N 112.324 - 55 V HA 5.360 - 55 V HN 9.010 - 55 V C 173.630 - 55 V CA 58.353 - 55 V N 114.884 - 56 K HA 5.740 - 56 K HN 9.310 - 56 K C 173.930 - 56 K CA 54.353 - 56 K N 122.534 - 57 E HA 2.720 - 57 E HN 8.500 - 57 E C 175.500 - 57 E CA 57.733 - 57 E N 130.994 - 58 T HA 5.230 - 58 T HN 7.970 - 58 T C 174.310 - 58 T CA 60.583 - 58 T N 115.824 - 59 V HA 4.110 - 59 V HN 7.930 - 59 V C 177.540 - 59 V CA 61.313 - 59 V N 107.214 - 60 C HA 4.500 - 60 C HN 8.260 - 60 C CA 52.823 - 60 C N 123.674 - 61 P HA 4.960 - 61 P C 174.900 - 61 P CA 62.113 - 62 R HA 4.420 - 62 R HN 9.270 - 62 R N 119.694 - 63 P HA 4.680 - 63 P C 175.490 - 63 P CA 62.283 - 64 T HA 4.570 - 64 T HN 7.550 - 64 T C 174.920 - 64 T CA 61.053 - 64 T N 116.294 - 65 R HA 4.460 - 65 R HN 8.200 - 65 R C 176.390 - 65 R CA 55.553 - 65 R N 126.314 - 66 Q HA 4.540 - 66 Q HN 7.430 - 66 Q CA 54.143 - 66 Q N 125.014 - 67 P HA 4.650 - 67 P CA 60.963 - 68 P HA 3.850 - 68 P C 177.800 - 68 P CA 65.533 - 69 E HA 3.810 - 69 E HN 8.330 - 69 E C 176.520 - 69 E CA 58.253 - 69 E N 113.574 - 70 L HA 4.360 - 70 L HN 7.750 - 70 L C 176.750 - 70 L CA 54.153 - 70 L N 118.834 - 71 C HA 4.510 - 71 C HN 7.740 - 71 C C 172.910 - 71 C CA 56.033 - 71 C N 122.794 - 72 D HA 4.160 - 72 D HN 8.470 - 72 D C 176.190 - 72 D CA 54.353 - 72 D N 125.334 - 73 F HA 4.330 - 73 F HN 8.150 - 73 F C 176.370 - 73 F CA 59.713 - 73 F N 119.184 - 74 K HA 4.040 - 74 K HN 9.060 - 74 K C 177.480 - 74 K CA 55.923 - 74 K N 126.024 - 75 E HA 4.010 - 75 E HN 8.990 - 75 E C 177.600 - 75 E CA 58.633 - 75 E N 132.004 - 76 N HA 4.620 - 76 N HN 8.930 - 76 N C 175.720 - 76 N CA 53.733 - 76 N N 121.014 - 77 G HA2 3.940 - 77 G HN 7.880 - 77 G HA3 3.450 - 77 G C 172.330 - 77 G CA 45.773 - 77 G N 106.234 - 78 R HA 4.240 - 78 R HN 8.960 - 78 R C 175.300 - 78 R CA 57.583 - 78 R N 125.144 - 79 V HA 5.190 - 79 V HN 8.670 - 79 V C 176.090 - 79 V CA 60.863 - 79 V N 122.224 - 80 K HA 5.120 - 80 K HN 8.840 - 80 K C 174.050 - 80 K CA 53.933 - 80 K N 122.444 - 81 Q HA 4.740 - 81 Q HN 8.810 - 81 Q C 175.280 - 81 Q CA 54.513 - 81 Q N 122.754 - 82 C HA 5.440 - 82 C HN 9.380 - 82 C C 172.760 - 82 C CA 54.833 - 82 C N 128.574 - 83 V HA 5.070 - 83 V HN 8.530 - 83 V C 175.110 - 83 V CA 59.543 - 83 V N 118.634 - 84 G HA2 5.010 - 84 G HN 8.020 - 84 G HA3 4.380 - 84 G C 173.060 - 84 G CA 45.663 - 84 G N 112.074 - 85 T HA 5.480 - 85 T HN 8.930 - 85 T C 173.150 - 85 T CA 60.463 - 85 T N 119.644 - 86 V HA 4.850 - 86 V HN 8.850 - 86 V CA 59.373 - 86 V N 114.754 - 87 T HA 4.720 - 87 T HN 8.330 - 87 T C 176.850 - 87 T CA 60.403 - 87 T N 116.914 - 88 L HA 4.210 - 88 L HN 8.690 - 88 L C 176.960 - 88 L CA 56.013 - 88 L N 122.224 - 95 L HA 4.340 - 95 L HN 8.400 - 95 L C 176.750 - 95 L CA 55.103 - 95 L N 123.364 - 96 D HA 4.830 - 96 D HN 8.790 - 96 D C 174.950 - 96 D CA 53.513 - 96 D N 125.924 - 97 I HA 4.720 - 97 I HN 7.570 - 97 I C 175.270 - 97 I CA 59.653 - 97 I N 119.524 - 98 T HA 4.520 - 98 T HN 8.550 - 98 T C 173.760 - 98 T CA 61.153 - 98 T N 121.524 - 99 C HA 5.690 - 99 C HN 8.850 - 99 C C 173.150 - 99 C CA 54.853 - 99 C N 124.064 - 100 N HA 5.010 - 100 N HN 8.820 - 100 N C 174.000 - 100 N CA 52.153 - 100 N N 121.134 - 101 E HA 4.480 - 101 E HN 8.960 - 101 E C 176.080 - 101 E CA 57.583 - 101 E N 125.194 - 102 V HA 4.270 - 102 V HN 8.500 - 102 V C 175.530 - 102 V CA 61.693 - 102 V N 125.264 - -S2 -6 0.410501529662 A -7 0.498225190733 L -8 0.655732796719 S -9 0.847787436517 Y -10 0.89689553546 R -11 0.90728733963 E -12 0.904346167092 A -13 0.907170102727 V -14 0.900393971477 L -15 0.892447237971 R -16 0.891210067975 A -17 0.897121301729 V -18 0.901547084638 D -19 0.887554403091 R -20 0.876791284187 L -21 0.852348852028 N -22 0.821508008393 E -23 0.757863465815 Q -24 0.701466262389 S -25 0.679213378526 S -26 0.695692291278 E -27 0.730801565277 A -28 0.761798663513 N -29 0.792899531989 L -30 0.833009591346 Y -31 0.864027209006 R -32 0.876804332024 L -33 0.876057345712 L -34 0.860147919863 E -35 0.84778858457 L -36 0.819230101345 D -46 0.595017093925 G -47 0.666683613769 T -48 0.723526482974 P -49 0.817478288161 K -50 0.851295244434 P -51 0.88228029442 V -52 0.89489120777 S -53 0.918025853298 F -54 0.933894463093 T -55 0.944812318919 V -56 0.940330471801 K -57 0.923966524905 E -58 0.89113001315 T -59 0.868220417275 V -60 0.851995093328 C -61 0.84360765992 P -62 0.814571131138 R -63 0.760682435141 P -64 0.689610191599 T -65 0.631898850043 R -66 0.647922975003 Q -67 0.71216249241 P -68 0.802869131353 P -69 0.824695328344 E -70 0.817967319277 L -71 0.813743241692 C -72 0.805595269178 D -73 0.812393999908 F -74 0.805274835636 K -75 0.809443990214 E -76 0.766247812897 N -77 0.770689701311 G -78 0.792892507913 R -79 0.855297420678 V -80 0.888589468012 K -81 0.897436242335 Q -82 0.906286025058 C -83 0.903007666501 V -84 0.900663617198 G -85 0.900894908273 T -86 0.882583828888 V -87 0.825911070699 T -88 0.715976451633 L -95 0.446110608151 L -96 0.64799557747 D -97 0.797368867967 I -98 0.840476761998 T -99 0.862496750175 C -100 0.803889031103 N -101 0.75676233873 E -102 0.716923466844 V - -pH -6.20 diff --git a/train_model/shifts/5709.tab b/train_model/shifts/5709.tab deleted file mode 100644 index c11f75f..0000000 --- a/train_model/shifts/5709.tab +++ /dev/null @@ -1,814 +0,0 @@ -REMARK 97 E N 119.730 40.980 25.291 -REMARK 97 E HN 7.710 40.980 25.291 -REMARK 97 E HA 3.963 40.980 25.291 -REMARK 97 E CA 59.060 40.980 25.291 -REMARK 97 E CB 29.580 40.980 25.291 -REMARK 97 E C 178.810 40.980 25.291 -REMARK 98 L N 116.290 41.917 25.291 -REMARK 98 L HN 7.140 41.917 25.291 -REMARK 98 L HA 4.313 41.917 25.291 -REMARK 98 L CA 56.030 41.917 25.291 -REMARK 98 L CB 43.480 41.917 25.291 -REMARK 98 L C 176.940 41.917 25.291 -REMARK 99 D N 120.440 41.917 25.291 -REMARK 99 D HN 8.140 41.917 25.291 -REMARK 99 D HA 5.133 41.917 25.291 -REMARK 99 D CA 51.550 41.917 25.291 -REMARK 99 D CB 41.010 41.917 25.291 -REMARK 99 D C 177.460 41.917 25.291 -REMARK 100 P HA 4.833 50.520 25.291 -REMARK 100 P CA 64.860 50.520 25.291 -REMARK 100 P CB 32.520 50.520 25.291 -REMARK 100 P C 175.800 50.520 25.291 -REMARK 101 D N 115.690 66.050 25.291 -REMARK 101 D HN 8.220 66.050 25.291 -REMARK 101 D HA 4.713 66.050 25.291 -REMARK 101 D CA 53.530 66.050 25.291 -REMARK 101 D CB 40.830 66.050 25.291 -REMARK 101 D C 175.740 66.050 25.291 -REMARK 102 N N 119.460 57.323 25.291 -REMARK 102 N HN 7.190 57.323 25.291 -REMARK 102 N HA 4.273 57.323 25.291 -REMARK 102 N CA 54.350 57.323 25.291 -REMARK 102 N CB 38.660 57.323 25.291 -REMARK 102 N C 175.590 57.323 25.291 -REMARK 103 E N 128.370 47.840 25.291 -REMARK 103 E HN 8.780 47.840 25.291 -REMARK 103 E HA 3.903 47.840 25.291 -REMARK 103 E CA 58.940 47.840 25.291 -REMARK 103 E CB 29.470 47.840 25.291 -REMARK 103 E C 178.830 47.840 25.291 -REMARK 104 T N 118.330 42.133 25.291 -REMARK 104 T HN 7.980 42.133 25.291 -REMARK 104 T HA 4.043 42.133 25.291 -REMARK 104 T CA 66.010 42.133 25.291 -REMARK 104 T CB 67.690 42.133 25.291 -REMARK 104 T C 177.280 42.133 25.291 -REMARK 116 L N 117.230 46.100 25.291 -REMARK 116 L HN 7.330 46.100 25.291 -REMARK 116 L HA 4.273 46.100 25.291 -REMARK 116 L CA 55.690 46.100 25.291 -REMARK 116 L CB 41.800 46.100 25.291 -REMARK 116 L C 177.430 46.100 25.291 -REMARK 117 R N 118.470 60.263 25.291 -REMARK 117 R HN 7.460 60.263 25.291 -REMARK 117 R HA 4.403 60.263 25.291 -REMARK 117 R CA 55.810 60.263 25.291 -REMARK 117 R CB 30.810 60.263 25.291 -REMARK 117 R C 175.430 60.263 25.291 -REMARK 118 E N 126.600 56.637 25.291 -REMARK 118 E HN 7.580 56.637 25.291 -REMARK 118 E HA 4.063 56.637 25.291 -REMARK 118 E CA 58.380 56.637 25.291 -REMARK 118 E CB 30.810 56.637 25.291 -REMARK 118 E C 181.220 56.637 25.291 - -DATA SEQUENCE AERLKTEGNE QMKVENFEAA VHFYGKAIEL NPANAVYFCN RAAAYSKLGN -DATA SEQUENCE YAGAVQDCER AICIDPAYSK AYGRMGLALS SLNKHVEAVA YYKKALELDP -DATA SEQUENCE DNETYKSNLK IAELKLRE -DATA SEQUENCE DNETYKSNLK IAELKLRE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 A N 122.540 - 1 A HN 8.290 - 1 A HA 3.983 - 1 A CA 55.690 - 1 A CB 18.490 - 1 A C 178.940 - 2 E N 115.790 - 2 E HN 7.870 - 2 E HA 4.143 - 2 E CA 58.470 - 2 E CB 29.940 - 2 E C 179.290 - 3 R N 123.410 - 3 R HN 7.940 - 3 R CA 59.620 - 3 R CB 29.580 - 3 R C 179.350 - 4 L N 122.230 - 4 L HN 7.950 - 4 L HA 4.593 - 4 L CA 58.160 - 4 L CB 41.230 - 4 L C 178.660 - 5 K N 121.060 - 5 K HN 8.370 - 5 K HA 3.713 - 5 K CA 59.730 - 5 K CB 29.920 - 5 K C 178.040 - 6 T N 117.760 - 6 T HN 8.260 - 6 T HA 4.333 - 6 T CA 67.350 - 7 E N 122.380 - 7 E HN 7.890 - 7 E HA 3.803 - 7 E CA 59.170 - 7 E CB 27.680 - 7 E C 179.760 - 8 G N 107.850 - 8 G HN 8.280 - 8 G HA2 3.160 - 8 G HA3 2.860 - 8 G CA 48.250 - 8 G C 174.630 - 9 N N 121.460 - 9 N HN 8.690 - 9 N HA 4.363 - 9 N CA 55.630 - 9 N CB 36.970 - 9 N C 174.660 - 10 E N 122.110 - 10 E HN 8.240 - 10 E HA 4.133 - 10 E CA 58.950 - 10 E CB 28.510 - 11 Q N 118.300 - 11 Q HN 7.820 - 11 Q HA 4.193 - 11 Q CA 57.040 - 11 Q CB 26.440 - 11 Q C 178.890 - 12 M N 118.950 - 12 M HN 8.210 - 12 M HA 4.173 - 12 M CA 57.380 - 12 M CB 30.480 - 12 M C 180.660 - 13 K N 119.700 - 13 K HN 7.520 - 13 K HA 4.093 - 13 K CA 59.280 - 13 K CB 32.500 - 13 K C 178.160 - 14 V N 108.400 - 14 V HN 6.920 - 14 V HA 4.483 - 14 V CA 60.150 - 14 V C 174.540 - 15 E N 114.210 - 15 E HN 7.470 - 15 E HA 4.163 - 15 E CA 56.780 - 15 E CB 25.330 - 15 E C 174.230 - 16 N N 118.260 - 16 N HN 7.920 - 16 N HA 4.963 - 16 N CA 50.190 - 16 N CB 38.660 - 16 N C 175.910 - 17 F N 120.410 - 17 F HN 7.020 - 17 F HA 4.313 - 17 F CA 60.180 - 17 F CB 38.100 - 17 F C 177.800 - 18 E N 118.800 - 18 E HN 9.060 - 18 E HA 4.003 - 18 E CA 59.840 - 18 E CB 29.020 - 18 E C 179.290 - 19 A N 121.990 - 19 A HN 7.450 - 19 A HA 4.103 - 19 A CA 54.350 - 19 A CB 18.260 - 19 A C 179.590 - 20 A N 120.520 - 20 A HN 7.920 - 20 A HA 3.773 - 20 A CA 56.170 - 20 A CB 18.040 - 20 A C 177.810 - 21 V N 116.240 - 21 V HN 8.110 - 21 V HA 3.223 - 21 V CA 68.020 - 21 V CB 31.820 - 21 V C 178.810 - 22 H N 119.640 - 22 H HN 7.420 - 22 H HA 4.203 - 22 H CA 59.280 - 22 H CB 29.020 - 22 H C 177.890 - 23 F N 119.030 - 23 F HN 8.100 - 23 F HA 3.923 - 23 F CA 63.090 - 23 F CB 38.010 - 23 F C 178.500 - 24 Y N 116.740 - 24 Y HN 8.800 - 24 Y HA 4.313 - 24 Y CA 58.720 - 24 Y CB 37.310 - 24 Y C 178.420 - 25 G N 105.200 - 25 G HN 8.300 - 25 G HA2 3.640 - 25 G CA 47.350 - 25 G C 176.500 - 26 K N 122.220 - 26 K HN 7.570 - 26 K HA 4.043 - 26 K CA 58.050 - 26 K CB 31.820 - 26 K C 178.630 - 27 A N 123.920 - 27 A HN 7.770 - 27 A HA 3.823 - 27 A CA 55.690 - 27 A CB 16.130 - 27 A C 178.630 - 28 I N 118.520 - 28 I HN 7.800 - 28 I HA 3.533 - 28 I CA 64.440 - 28 I CB 38.880 - 28 I C 176.960 - 29 E N 117.070 - 29 E HN 7.470 - 29 E HA 3.943 - 29 E CA 58.940 - 29 E CB 29.650 - 29 E C 178.780 - 30 L N 116.450 - 30 L HN 7.120 - 30 L HA 4.273 - 30 L CA 56.030 - 30 L CB 43.480 - 30 L C 177.680 - 31 N N 114.140 - 31 N HN 8.230 - 31 N HA 5.163 - 31 N CA 50.380 - 31 N CB 43.530 - 31 N C 174.720 - 32 P HA 4.873 - 32 P CA 63.320 - 32 P CB 31.280 - 32 P C 175.800 - 33 A N 122.220 - 33 A HN 7.520 - 33 A HA 4.633 - 33 A CA 50.540 - 33 A CB 18.490 - 33 A C 175.340 - 34 N N 118.040 - 34 N HN 7.550 - 34 N HA 4.673 - 34 N CA 52.000 - 34 N CB 39.330 - 34 N C 175.110 - 35 A N 127.670 - 35 A HN 9.030 - 35 A HA 4.003 - 35 A CA 55.470 - 35 A CB 19.720 - 35 A C 178.810 - 36 V N 116.060 - 36 V HN 7.680 - 36 V HA 3.633 - 36 V CA 65.330 - 36 V CB 31.150 - 36 V C 178.530 - 37 Y N 117.470 - 37 Y HN 6.930 - 37 Y HA 4.153 - 37 Y CA 57.710 - 37 Y CB 36.310 - 37 Y C 178.260 - 38 F N 115.360 - 38 F HN 6.770 - 38 F HA 4.123 - 38 F CA 62.510 - 38 F CB 39.930 - 38 F C 177.410 - 39 C N 119.030 - 39 C HN 8.100 - 39 C HA 4.033 - 39 C CA 62.650 - 39 C CB 27.240 - 39 C C 176.820 - 40 N N 119.970 - 40 N HN 8.670 - 40 N HA 4.213 - 40 N CA 55.360 - 40 N CB 35.300 - 40 N C 177.300 - 41 R N 122.390 - 41 R HN 7.820 - 41 R HA 3.773 - 41 R CA 61.360 - 41 R CB 29.020 - 41 R C 177.410 - 42 A N 120.830 - 42 A HN 8.510 - 42 A HA 4.243 - 42 A CA 55.810 - 42 A CB 19.610 - 42 A C 180.290 - 43 A N 120.980 - 43 A HN 7.730 - 43 A HA 4.053 - 43 A CA 55.250 - 43 A CB 17.700 - 43 A C 179.940 - 44 A N 122.540 - 44 A HN 7.520 - 44 A HA 3.923 - 44 A CA 55.810 - 44 A CB 19.050 - 44 A C 179.000 - 45 Y N 116.590 - 45 Y HN 9.080 - 45 Y HA 4.493 - 45 Y CA 58.610 - 45 Y CB 36.640 - 45 Y C 179.960 - 46 S N 115.900 - 46 S HN 8.380 - 46 S HA 4.023 - 46 S CA 58.240 - 46 S CB 62.400 - 46 S C 177.070 - 47 K N 121.790 - 47 K HN 7.280 - 47 K HA 3.843 - 47 K CA 56.830 - 47 K CB 29.950 - 47 K C 178.310 - 48 L N 117.400 - 48 L HN 7.150 - 48 L HA 4.353 - 48 L CA 55.020 - 48 L CB 43.140 - 48 L C 177.090 - 49 G N 107.700 - 49 G HN 7.500 - 49 G HA2 3.940 - 49 G HA3 2.950 - 49 G CA 44.650 - 49 G C 173.190 - 50 N N 119.500 - 50 N HN 7.970 - 50 N HA 4.853 - 50 N CA 49.420 - 50 N C 175.480 - 51 Y N 121.900 - 51 Y HN 7.050 - 51 Y HA 4.103 - 51 Y CA 60.510 - 51 Y CB 37.310 - 51 Y C 177.570 - 52 A N 121.370 - 52 A HN 8.830 - 52 A HA 4.043 - 52 A CA 55.130 - 52 A CB 17.590 - 52 A C 180.680 - 53 G N 106.760 - 53 G HN 7.340 - 53 G HA2 3.460 - 53 G HA3 2.610 - 53 G CA 46.790 - 53 G C 175.830 - 54 A N 123.790 - 54 A HN 7.500 - 54 A HA 4.293 - 54 A CA 55.690 - 54 A CB 18.370 - 54 A C 179.070 - 55 V N 119.270 - 55 V HN 8.330 - 55 V HA 3.563 - 55 V CA 66.450 - 55 V CB 31.680 - 55 V C 177.650 - 56 Q N 117.150 - 56 Q HN 7.380 - 56 Q HA 4.043 - 56 Q CA 58.790 - 56 Q CB 28.570 - 56 Q C 179.200 - 57 D N 121.300 - 57 D HN 7.900 - 57 D HA 4.743 - 57 D CA 57.710 - 57 D CB 40.470 - 57 D C 179.500 - 58 C N 119.420 - 58 C HN 8.500 - 58 C HA 3.963 - 58 C CA 65.440 - 58 C CB 27.180 - 58 C C 176.430 - 59 E N 119.970 - 59 E HN 8.390 - 59 E HA 3.723 - 59 E CA 59.510 - 59 E CB 29.360 - 59 E C 179.200 - 60 R N 118.870 - 60 R HN 7.320 - 60 R HA 3.733 - 60 R CA 58.380 - 60 R CB 28.570 - 60 R C 178.180 - 61 A N 120.440 - 61 A HN 7.980 - 61 A HA 3.803 - 61 A CA 55.810 - 61 A CB 19.160 - 61 A C 177.940 - 62 I N 116.690 - 62 I HN 7.870 - 62 I HA 3.513 - 62 I CA 64.100 - 62 I CB 38.280 - 62 I C 177.110 - 63 C N 116.920 - 63 C HN 7.360 - 63 C HA 4.063 - 63 C CA 62.420 - 63 C CB 26.440 - 63 C C 176.910 - 64 I N 119.110 - 64 I HN 7.560 - 64 I HA 3.703 - 64 I CA 63.990 - 64 I CB 38.740 - 64 I C 176.460 - 65 D N 115.980 - 65 D HN 8.400 - 65 D CA 50.380 - 65 D CB 42.280 - 65 D C 172.990 - 66 P HA 4.833 - 66 P CA 62.980 - 66 P CB 32.270 - 66 P C 178.150 - 67 A N 123.250 - 67 A HN 8.250 - 67 A HA 4.733 - 67 A CA 51.320 - 67 A CB 18.600 - 67 A C 176.440 - 68 Y N 122.230 - 68 Y HN 7.690 - 68 Y HA 4.963 - 68 Y CA 55.810 - 68 Y CB 36.310 - 68 Y C 176.000 - 69 S N 125.660 - 69 S HN 8.530 - 69 S HA 4.163 - 69 S CA 61.970 - 69 S CB 63.630 - 69 S C 175.950 - 70 K N 119.420 - 70 K HN 7.390 - 70 K HA 4.213 - 70 K CA 58.610 - 70 K CB 32.610 - 70 K C 178.260 - 71 A N 118.870 - 71 A HN 7.020 - 71 A HA 4.133 - 71 A CA 55.130 - 71 A CB 19.160 - 71 A C 178.870 - 72 Y N 115.900 - 72 Y HN 7.070 - 72 Y HA 3.843 - 72 Y CA 61.860 - 72 Y CB 37.430 - 72 Y C 178.050 - 73 G N 105.240 - 73 G HN 7.790 - 73 G HA2 3.890 - 73 G HA3 2.640 - 73 G CA 47.460 - 73 G C 175.480 - 74 R N 121.120 - 74 R HN 8.240 - 74 R HA 4.083 - 74 R CA 57.610 - 74 R CB 28.280 - 74 R C 177.760 - 75 M N 122.360 - 75 M HN 7.800 - 75 M HA 3.853 - 75 M CA 58.270 - 75 M CB 32.160 - 75 M C 177.940 - 76 G N 105.350 - 76 G HN 7.810 - 76 G HA2 3.030 - 76 G HA3 2.400 - 76 G CA 47.460 - 76 G C 174.350 - 77 L N 122.390 - 77 L HN 7.500 - 77 L HA 4.303 - 77 L CA 57.820 - 77 L CB 42.470 - 77 L C 180.260 - 78 A N 124.260 - 78 A HN 8.090 - 78 A HA 3.903 - 78 A CA 55.180 - 78 A CB 18.370 - 78 A C 178.810 - 79 L N 116.980 - 79 L HN 8.410 - 79 L HA 3.833 - 79 L CA 57.600 - 79 L CB 40.900 - 79 L C 180.370 - 80 S N 117.860 - 80 S HN 8.650 - 80 S HA 4.083 - 80 S CA 63.200 - 80 S CB 61.890 - 80 S C 178.200 - 81 S N 120.200 - 81 S HN 7.690 - 81 S HA 4.913 - 81 S CA 61.200 - 81 S C 174.500 - 82 L N 120.590 - 82 L HN 7.030 - 82 L HA 4.233 - 82 L CA 54.460 - 82 L CB 42.690 - 82 L C 175.370 - 83 N N 113.870 - 83 N HN 7.790 - 83 N HA 3.813 - 83 N CA 54.420 - 83 N CB 36.680 - 83 N C 174.340 - 84 K N 121.600 - 84 K HN 7.900 - 84 K HA 4.593 - 84 K CA 54.010 - 84 K CB 30.010 - 84 K C 176.390 - 85 H N 118.100 - 85 H HN 6.850 - 85 H HA 4.173 - 85 H CA 60.350 - 85 H CB 31.150 - 85 H C 177.740 - 86 V N 119.070 - 86 V HN 8.280 - 86 V HA 3.693 - 86 V CA 66.450 - 86 V CB 31.260 - 86 V C 178.680 - 87 E N 121.370 - 87 E HN 8.720 - 87 E HA 4.113 - 87 E CA 59.730 - 87 E CB 29.470 - 87 E C 178.590 - 88 A N 120.750 - 88 A HN 8.270 - 88 A HA 3.883 - 88 A CA 55.920 - 88 A CB 18.280 - 88 A C 179.160 - 89 V N 115.180 - 89 V HN 7.850 - 89 V HA 3.653 - 89 V CA 67.570 - 89 V CB 31.620 - 89 V C 176.870 - 90 A N 119.430 - 90 A HN 7.230 - 90 A HA 3.993 - 90 A CA 55.130 - 90 A CB 17.930 - 90 A C 181.120 - 91 Y N 117.070 - 91 Y HN 7.570 - 91 Y HA 4.053 - 91 Y CA 63.880 - 91 Y CB 37.090 - 91 Y C 178.180 - 92 Y N 118.860 - 92 Y HN 8.540 - 92 Y HA 4.243 - 92 Y CA 61.070 - 92 Y CB 39.000 - 92 Y C 178.830 - 93 K N 117.620 - 93 K HN 8.540 - 93 K HA 3.933 - 93 K CA 60.600 - 93 K CB 32.050 - 93 K C 179.290 - 94 K N 120.420 - 94 K HN 7.330 - 94 K HA 3.923 - 94 K CA 57.820 - 94 K CB 31.490 - 94 K C 178.020 - 95 A N 121.050 - 95 A HN 8.030 - 95 A HA 3.663 - 95 A CA 55.250 - 95 A CB 17.140 - 95 A C 179.110 - 96 L N 115.830 - 96 L HN 7.700 - 96 L HA 4.253 - 96 L CA 56.140 - 96 L CB 42.740 - 96 L C 178.650 - 105 Y N 121.210 - 105 Y HN 7.610 - 105 Y HA 4.423 - 105 Y CA 57.380 - 105 Y CB 35.630 - 105 Y C 178.280 - 106 K N 118.520 - 106 K HN 7.830 - 106 K HA 3.803 - 106 K CA 60.630 - 106 K CB 32.830 - 106 K C 179.200 - 107 S N 115.000 - 107 S HN 8.110 - 107 S HA 4.043 - 107 S CA 60.940 - 107 S CB 62.510 - 107 S C 176.690 - 108 N N 120.060 - 108 N HN 8.200 - 108 N HA 4.323 - 108 N CA 55.810 - 108 N CB 37.200 - 108 N C 177.670 - 109 L N 122.230 - 109 L HN 7.920 - 109 L HA 3.883 - 109 L CA 58.330 - 109 L CB 41.240 - 109 L C 176.830 - 110 K N 118.250 - 110 K HN 7.350 - 110 K HA 4.103 - 110 K CA 59.170 - 110 K CB 31.820 - 110 K C 179.240 - 111 I N 118.010 - 111 I HN 7.510 - 111 I HA 4.073 - 111 I CA 64.550 - 111 I CB 38.100 - 111 I C 178.000 - 112 A N 122.870 - 112 A HN 7.670 - 112 A HA 4.093 - 112 A CA 55.360 - 112 A CB 18.940 - 112 A C 179.700 - 113 E N 116.070 - 113 E HN 8.560 - 113 E HA 3.913 - 113 E CA 59.710 - 113 E CB 29.710 - 113 E C 180.160 - 114 L N 119.960 - 114 L HN 7.730 - 114 L HA 4.093 - 114 L CA 57.380 - 114 L CB 41.690 - 114 L C 179.870 - 115 K N 118.790 - 115 K HN 7.630 - 115 K HA 4.013 - 115 K CA 57.040 - 115 K CB 31.150 - 115 K C 178.090 - -S2 -1 0.868688587971 A -2 0.870368925244 E -3 0.874271872653 R -4 0.87777062059 L -5 0.887987982792 K -6 0.90071770358 T -7 0.905672310605 E -8 0.897016437639 G -9 0.87357846661 N -10 0.862943378094 E -11 0.860435090908 Q -12 0.877803732546 M -13 0.884827168238 K -14 0.887867903352 V -15 0.874110959086 E -16 0.872979789054 N -17 0.873578543512 F -18 0.883755538898 E -19 0.888714212643 A -20 0.901274254284 A -21 0.917572004323 V -22 0.922881233629 H -23 0.912626794764 F -24 0.880036821233 Y -25 0.863234689548 G -26 0.852663669619 K -27 0.869281810141 A -28 0.872079286336 I -29 0.874953152706 E -30 0.848423427243 L -31 0.842063162551 N -32 0.81975383594 P -33 0.821562593808 A -34 0.813008208719 N -35 0.837222169679 A -36 0.864892779513 V -37 0.894432139524 Y -38 0.906488804714 F -39 0.906155199542 C -40 0.901286055985 N -41 0.895365302038 R -42 0.885729502408 A -43 0.875789634164 A -44 0.859895721813 A -45 0.844594832331 Y -46 0.819807343728 S -47 0.802042365341 K -48 0.792409491644 L -49 0.808140317672 G -50 0.833022899305 N -51 0.865507498203 Y -52 0.881241634613 A -53 0.88729581045 G -54 0.883841304138 A -55 0.892037725984 V -56 0.905245363221 Q -57 0.919343884047 D -58 0.922443770937 C -59 0.915113390363 E -60 0.9014927825 R -61 0.89356168752 A -62 0.891007060885 I -63 0.890559948329 C -64 0.870468432526 I -65 0.844723150746 D -66 0.825634251463 P -67 0.828819463205 A -68 0.84068209387 Y -69 0.85432440066 S -70 0.866458681145 K -71 0.882508028924 A -72 0.889263163535 Y -73 0.881392865823 G -74 0.874799273469 R -75 0.87841872727 M -76 0.88762511513 G -77 0.882001342107 L -78 0.881914207811 A -79 0.884462238608 L -80 0.888762195951 S -81 0.877279086238 S -82 0.863187147594 L -83 0.872262963161 N -84 0.887820786268 K -85 0.911117807585 H -86 0.908611528725 V -87 0.905555564593 E -88 0.900885782325 A -89 0.907840986664 V -90 0.91394370993 A -91 0.916753241975 Y -92 0.906109505227 Y -93 0.89791558921 K -94 0.873047420881 K -95 0.848119497322 A -96 0.790292442653 L -105 0.855787265337 Y -106 0.881547003481 K -107 0.878613656117 S -108 0.87435341638 N -109 0.863773964351 L -110 0.868302357475 K -111 0.876640896035 I -112 0.887228876802 A -113 0.886778562338 E -114 0.864827512843 L -115 0.851471546507 K - -pH -6.50 diff --git a/train_model/shifts/5712.tab b/train_model/shifts/5712.tab deleted file mode 100644 index d45baa9..0000000 --- a/train_model/shifts/5712.tab +++ /dev/null @@ -1,1214 +0,0 @@ -REMARK 36 K N 124.400 27.990 17.105 -REMARK 36 K HN 7.850 27.990 17.105 -REMARK 36 K CA 56.160 27.990 17.105 -REMARK 36 K CB 34.060 27.990 17.105 -REMARK 36 K C 176.100 27.990 17.105 -REMARK 51 D N 123.100 34.500 17.105 -REMARK 51 D HN 7.310 34.500 17.105 -REMARK 51 D CA 53.760 34.500 17.105 -REMARK 51 D CB 40.660 34.500 17.105 -REMARK 51 D C 177.200 34.500 17.105 -REMARK 52 K N 125.300 37.290 17.105 -REMARK 52 K HN 8.540 37.290 17.105 -REMARK 52 K CA 57.660 37.290 17.105 -REMARK 52 K CB 31.260 37.290 17.105 -REMARK 52 K C 176.900 37.290 17.105 -REMARK 53 S N 116.000 36.383 17.105 -REMARK 53 S HN 8.480 36.383 17.105 -REMARK 53 S CA 59.460 36.383 17.105 -REMARK 53 S CB 64.160 36.383 17.105 -REMARK 53 S C 173.700 36.383 17.105 -REMARK 54 K N 123.200 31.933 17.105 -REMARK 54 K HN 7.560 31.933 17.105 -REMARK 54 K CA 54.860 31.933 17.105 -REMARK 54 K CB 35.060 31.933 17.105 -REMARK 54 K C 176.100 31.933 17.105 -REMARK 191 P CA 65.360 41.203 17.105 -REMARK 191 P CB 31.660 41.203 17.105 -REMARK 191 P C 178.200 41.203 17.105 -REMARK 192 K N 112.300 44.900 17.105 -REMARK 192 K HN 7.650 44.900 17.105 -REMARK 192 K CA 57.260 44.900 17.105 -REMARK 192 K CB 31.660 44.900 17.105 -REMARK 192 K C 176.800 44.900 17.105 -REMARK 193 I N 122.700 43.223 17.105 -REMARK 193 I HN 7.470 43.223 17.105 -REMARK 193 I CA 60.060 43.223 17.105 -REMARK 193 I CB 35.960 43.223 17.105 -REMARK 193 I C 174.500 43.223 17.105 -REMARK 194 V N 126.100 34.920 17.105 -REMARK 194 V HN 7.920 34.920 17.105 -REMARK 194 V CA 61.060 34.920 17.105 -REMARK 194 V CB 33.160 34.920 17.105 -REMARK 194 V C 176.900 34.920 17.105 -REMARK 205 T N 109.600 33.417 17.105 -REMARK 205 T HN 6.970 33.417 17.105 -REMARK 205 T CA 62.060 33.417 17.105 -REMARK 205 T CB 69.860 33.417 17.105 -REMARK 205 T C 174.500 33.417 17.105 -REMARK 206 K N 123.100 42.527 17.105 -REMARK 206 K HN 7.590 42.527 17.105 -REMARK 206 K CA 56.560 42.527 17.105 -REMARK 206 K CB 31.660 42.527 17.105 -REMARK 212 K N 126.300 33.540 17.105 -REMARK 212 K HN 8.220 33.540 17.105 -REMARK 212 K CA 56.060 33.540 17.105 -REMARK 212 K CB 32.560 33.540 17.105 -REMARK 212 K C 175.800 33.540 17.105 -REMARK 213 N N 120.700 29.460 17.105 -REMARK 213 N HN 8.310 29.460 17.105 -REMARK 213 N CA 52.860 29.460 17.105 -REMARK 213 N CB 38.760 29.460 17.105 -REMARK 213 N C 175.800 29.460 17.105 -REMARK 216 V N 116.100 28.227 17.105 -REMARK 216 V HN 8.310 28.227 17.105 -REMARK 216 V CA 60.460 28.227 17.105 -REMARK 216 V CB 35.960 28.227 17.105 -REMARK 216 V C 175.400 28.227 17.105 -REMARK 217 V N 124.800 34.923 17.105 -REMARK 217 V HN 8.470 34.923 17.105 -REMARK 217 V CA 63.360 34.923 17.105 -REMARK 217 V CB 34.260 34.923 17.105 - -DATA SEQUENCE MATVEPETTP TPNPPTTEEE KTESNQEVAN PEHYIKHPLQ NRWALWFFKN -DATA SEQUENCE DKSKTWQANL RLISKFDTVE DFWALYNHIQ LSSNLMPGCD YSLFKDGIEP -DATA SEQUENCE MWEDEKNKRG GRWLITLNKQ QRRSDLDRFW LETLLCLIGE SFDDYSDDVC -DATA SEQUENCE GAVVNVRAKG DKIAIWTTEC ENREAVTHIG RVYKERLGLP PKIVIGYQSH -DATA SEQUENCE ADTATKSGST TKNRFVV -DATA SEQUENCE ADTATKSGST TKNRFVV - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 T CA 62.190 - 3 T CB 69.870 - 3 T C 174.100 - 4 V N 124.000 - 4 V HN 8.140 - 4 V CA 62.200 - 4 V CB 33.060 - 4 V C 175.700 - 5 E N 127.300 - 5 E HN 8.360 - 5 E CA 54.250 - 5 E CB 29.630 - 6 P CA 62.950 - 6 P CB 31.970 - 6 P C 176.800 - 7 E N 121.700 - 7 E HN 8.390 - 7 E CA 56.750 - 7 E CB 30.230 - 7 E C 176.700 - 8 T N 116.300 - 8 T HN 8.070 - 8 T CA 61.690 - 8 T CB 69.970 - 8 T C 174.400 - 9 T N 120.200 - 9 T HN 8.120 - 9 T CA 59.890 - 9 T CB 69.970 - 10 P CA 63.050 - 10 P CB 32.170 - 10 P C 176.800 - 11 T N 118.500 - 11 T HN 8.200 - 11 T CA 59.790 - 11 T CB 69.970 - 12 P CA 63.350 - 12 P CB 32.170 - 12 P C 175.200 - 13 N N 120.000 - 13 N HN 8.040 - 13 N CA 50.310 - 13 N CB 40.670 - 15 P CA 62.850 - 15 P CB 32.070 - 15 P C 177.100 - 16 T N 115.200 - 16 T HN 8.160 - 16 T CA 61.790 - 16 T CB 69.970 - 16 T C 174.700 - 17 T N 116.600 - 17 T HN 8.040 - 17 T CA 61.790 - 17 T CB 69.970 - 17 T C 174.500 - 18 E N 123.800 - 18 E HN 8.320 - 18 E CA 56.550 - 18 E CB 30.230 - 19 E CA 56.850 - 19 E CB 30.230 - 19 E C 176.500 - 20 E N 122.400 - 20 E HN 8.260 - 20 E CA 56.850 - 20 E CB 30.130 - 20 E C 176.500 - 21 K N 123.700 - 21 K HN 8.210 - 21 K CA 56.350 - 21 K CB 32.870 - 21 K C 176.700 - 22 T N 116.800 - 22 T HN 8.100 - 22 T CA 61.790 - 22 T CB 69.970 - 22 T C 174.700 - 23 E N 123.700 - 23 E HN 8.310 - 23 E CA 56.650 - 23 E CB 30.130 - 23 E C 176.500 - 24 S N 117.600 - 24 S HN 8.230 - 24 S CA 58.410 - 24 S CB 64.170 - 24 S C 174.300 - 25 N N 121.500 - 25 N HN 8.330 - 25 N CA 53.410 - 25 N CB 38.770 - 25 N C 175.100 - 26 Q N 121.000 - 26 Q HN 8.170 - 26 Q CA 56.050 - 26 Q CB 29.630 - 26 Q C 175.800 - 27 E N 122.900 - 27 E HN 8.250 - 27 E CA 56.650 - 27 E CB 30.130 - 27 E C 176.400 - 28 V N 121.900 - 28 V HN 7.970 - 28 V CA 62.300 - 28 V CB 32.960 - 28 V C 175.700 - 29 A N 128.200 - 29 A HN 8.200 - 29 A CA 52.340 - 29 A CB 19.360 - 29 A C 177.000 - 30 N N 119.500 - 30 N HN 8.250 - 30 N CA 51.210 - 30 N CB 38.670 - 31 P CA 63.650 - 31 P CB 32.070 - 31 P C 177.100 - 32 E N 120.200 - 32 E HN 8.250 - 32 E CA 56.950 - 32 E CB 29.730 - 32 E C 176.400 - 33 H N 119.500 - 33 H HN 7.940 - 33 H CA 55.510 - 33 H CB 30.270 - 33 H C 174.300 - 34 Y N 122.900 - 34 Y HN 7.940 - 34 Y CA 58.310 - 34 Y CB 38.770 - 34 Y C 174.900 - 35 I N 126.300 - 35 I HN 7.630 - 35 I CA 60.530 - 35 I CB 38.740 - 35 I C 175.200 - 37 H N 122.200 - 37 H HN 10.730 - 37 H CA 54.710 - 37 H CB 27.970 - 38 P CA 62.950 - 38 P CB 33.270 - 38 P C 177.000 - 39 L N 122.000 - 39 L HN 8.150 - 39 L CA 52.880 - 39 L CB 42.920 - 39 L C 177.500 - 40 Q N 122.700 - 40 Q HN 9.450 - 40 Q CA 58.050 - 40 Q CB 28.230 - 40 Q C 175.500 - 41 N N 113.600 - 41 N HN 7.860 - 41 N CA 51.710 - 41 N CB 42.570 - 41 N C 171.000 - 42 R N 117.300 - 42 R HN 7.820 - 42 R CA 54.350 - 42 R CB 31.170 - 42 R C 174.800 - 43 W N 126.000 - 43 W HN 8.070 - 43 W CA 55.910 - 43 W CB 33.170 - 43 W C 173.200 - 44 A N 122.200 - 44 A HN 9.200 - 44 A CA 50.440 - 44 A CB 22.960 - 44 A C 174.900 - 45 L N 124.700 - 45 L HN 8.590 - 45 L CA 53.680 - 45 L CB 45.020 - 45 L C 174.500 - 46 W N 128.900 - 46 W HN 10.190 - 46 W CA 55.910 - 46 W CB 31.770 - 46 W C 174.600 - 47 F N 122.500 - 47 F HN 9.710 - 47 F CA 55.510 - 47 F CB 44.470 - 47 F C 172.500 - 48 F N 129.400 - 48 F HN 7.790 - 48 F CA 56.410 - 48 F CB 43.570 - 48 F C 172.600 - 49 K N 124.800 - 49 K HN 6.230 - 49 K CA 55.050 - 49 K CB 34.470 - 49 K C 174.400 - 50 N N 121.200 - 50 N HN 7.180 - 50 N CA 54.010 - 50 N CB 37.870 - 50 N C 174.400 - 55 T N 113.000 - 55 T HN 7.790 - 55 T CA 61.590 - 55 T CB 70.370 - 55 T C 174.300 - 56 W N 123.400 - 56 W HN 8.430 - 56 W CA 64.110 - 56 W CB 28.970 - 56 W C 178.100 - 57 Q N 113.700 - 57 Q HN 8.760 - 57 Q CA 59.450 - 57 Q CB 27.730 - 57 Q C 178.100 - 58 A N 120.500 - 58 A HN 7.290 - 58 A CA 53.340 - 58 A CB 18.860 - 58 A C 177.900 - 59 N N 117.100 - 59 N HN 7.170 - 59 N CA 53.110 - 59 N CB 40.170 - 59 N C 174.600 - 60 L N 121.900 - 60 L HN 6.620 - 60 L CA 55.080 - 60 L CB 44.220 - 60 L C 177.300 - 61 R N 123.200 - 61 R HN 9.220 - 61 R CA 54.750 - 61 R CB 33.970 - 61 R C 174.100 - 62 L N 129.700 - 62 L HN 8.530 - 62 L CA 55.780 - 62 L CB 41.220 - 62 L C 176.800 - 63 I N 128.400 - 63 I HN 9.340 - 63 I CA 62.430 - 63 I CB 37.440 - 63 I C 176.000 - 64 S N 109.500 - 64 S HN 7.160 - 64 S CA 57.810 - 64 S CB 65.170 - 64 S C 172.100 - 65 K N 119.500 - 65 K HN 8.090 - 65 K CA 55.150 - 65 K CB 36.470 - 65 K C 176.100 - 66 F N 115.200 - 66 F HN 8.370 - 66 F CA 57.010 - 66 F CB 42.070 - 66 F C 174.500 - 67 D N 116.500 - 67 D HN 9.290 - 67 D CA 54.110 - 67 D CB 41.570 - 67 D C 177.300 - 68 T N 106.900 - 68 T HN 7.400 - 68 T CA 60.290 - 68 T CB 73.970 - 68 T C 174.100 - 69 V N 122.600 - 69 V HN 8.700 - 69 V CA 66.800 - 69 V CB 32.960 - 69 V C 176.900 - 70 E N 119.500 - 70 E HN 10.500 - 70 E CA 61.550 - 70 E CB 28.130 - 70 E C 180.000 - 71 D N 118.800 - 71 D HN 8.170 - 71 D CA 56.910 - 71 D CB 41.570 - 71 D C 178.400 - 72 F N 123.400 - 72 F HN 7.490 - 72 F CA 60.510 - 72 F CB 35.970 - 72 F C 175.700 - 73 W N 119.300 - 73 W HN 7.220 - 73 W CA 59.410 - 73 W CB 29.270 - 73 W C 177.700 - 74 A N 120.200 - 74 A HN 7.740 - 74 A CA 54.940 - 74 A CB 18.360 - 74 A C 179.800 - 75 L N 119.200 - 75 L HN 6.840 - 75 L CA 57.180 - 75 L CB 41.520 - 75 L C 177.400 - 76 Y N 119.500 - 76 Y HN 8.250 - 76 Y CA 62.110 - 76 Y CB 38.670 - 76 Y C 177.100 - 77 N N 111.700 - 77 N HN 8.470 - 77 N CA 54.410 - 77 N CB 38.070 - 77 N C 176.100 - 78 H N 116.900 - 78 H HN 7.510 - 78 H CA 56.710 - 78 H CB 30.370 - 78 H C 174.300 - 79 I N 114.400 - 79 I HN 6.830 - 79 I CA 60.430 - 79 I CB 40.240 - 79 I C 176.100 - 80 Q N 121.400 - 80 Q HN 8.040 - 80 Q CA 56.450 - 80 Q CB 29.630 - 80 Q C 178.200 - 81 L N 128.300 - 81 L HN 8.660 - 81 L CA 55.680 - 81 L CB 42.120 - 81 L C 178.300 - 82 S N 121.600 - 82 S HN 9.510 - 82 S CA 63.210 - 82 S C 175.800 - 83 S N 113.700 - 83 S HN 9.380 - 83 S CA 60.610 - 83 S C 175.500 - 84 N N 120.100 - 84 N HN 7.800 - 84 N CA 52.410 - 84 N CB 40.170 - 84 N C 175.400 - 85 L N 122.700 - 85 L HN 7.460 - 85 L CA 54.780 - 85 L CB 42.220 - 85 L C 176.600 - 86 M N 120.200 - 86 M HN 8.040 - 86 M CA 53.650 - 86 M CB 32.030 - 87 P CA 64.150 - 87 P CB 31.670 - 87 P C 177.500 - 88 G N 112.500 - 88 G HN 8.900 - 88 G CA 44.260 - 88 G C 173.800 - 89 C N 118.300 - 89 C HN 7.380 - 89 C CA 58.910 - 89 C CB 31.370 - 89 C C 172.500 - 90 D N 116.400 - 90 D HN 7.680 - 90 D CA 52.310 - 90 D CB 45.470 - 90 D C 177.700 - 91 Y N 114.400 - 91 Y HN 7.660 - 91 Y CA 56.910 - 91 Y CB 43.070 - 91 Y C 175.900 - 92 S N 111.800 - 92 S HN 8.850 - 92 S CA 57.510 - 92 S CB 66.070 - 92 S C 173.000 - 93 L N 127.000 - 93 L HN 9.580 - 93 L CA 54.380 - 93 L CB 44.520 - 93 L C 174.900 - 94 F N 127.800 - 94 F HN 9.550 - 94 F CA 56.110 - 94 F CB 45.870 - 94 F C 176.100 - 95 K N 123.900 - 95 K HN 7.810 - 95 K CA 57.650 - 95 K CB 33.070 - 95 K C 176.500 - 96 D N 121.000 - 96 D HN 8.170 - 96 D CA 55.610 - 96 D CB 41.170 - 96 D C 176.800 - 97 G N 115.600 - 97 G HN 8.790 - 97 G CA 44.260 - 97 G C 173.800 - 98 I N 121.700 - 98 I HN 8.100 - 98 I CA 61.030 - 98 I CB 39.340 - 98 I C 175.900 - 99 E N 130.200 - 99 E HN 8.930 - 99 E CA 54.550 - 99 E CB 29.130 - 100 P CA 60.850 - 100 P CB 28.770 - 100 P C 172.500 - 101 M N 115.100 - 101 M HN 8.070 - 101 M CA 53.250 - 101 M CB 36.730 - 101 M C 176.800 - 102 W N 128.000 - 102 W HN 9.380 - 102 W CA 58.410 - 103 E CA 59.350 - 103 E CB 29.130 - 103 E C 177.700 - 104 D N 121.300 - 104 D HN 7.160 - 104 D CA 54.910 - 104 D CB 45.870 - 104 D C 178.000 - 105 E N 129.900 - 105 E HN 9.200 - 105 E CA 60.050 - 105 E CB 30.130 - 105 E C 178.300 - 106 K N 116.100 - 106 K HN 9.750 - 106 K CA 56.950 - 106 K CB 31.670 - 106 K C 177.000 - 107 N N 114.700 - 107 N HN 8.180 - 107 N CA 53.510 - 107 N CB 40.670 - 107 N C 177.800 - 108 K N 123.400 - 108 K HN 7.980 - 108 K CA 61.050 - 108 K CB 32.870 - 108 K C 179.000 - 109 R N 121.200 - 109 R HN 9.170 - 109 R CA 55.950 - 109 R CB 29.270 - 109 R C 176.700 - 110 G N 110.500 - 110 G HN 8.200 - 110 G CA 44.160 - 110 G C 173.600 - 111 G N 113.000 - 111 G HN 7.340 - 111 G CA 44.660 - 111 G C 177.100 - 112 R N 114.200 - 112 R HN 7.580 - 112 R CA 51.950 - 112 R CB 33.770 - 112 R C 174.100 - 113 W N 123.100 - 113 W HN 8.780 - 113 W CA 57.010 - 113 W CB 31.570 - 113 W C 175.200 - 114 L N 125.300 - 114 L HN 8.690 - 114 L CA 54.580 - 114 L CB 46.820 - 114 L C 174.700 - 115 I N 128.200 - 115 I HN 9.720 - 115 I CA 59.530 - 115 I CB 39.340 - 115 I C 174.800 - 116 T N 119.000 - 116 T HN 8.120 - 116 T CA 60.790 - 116 T CB 69.770 - 116 T C 174.200 - 117 L N 127.000 - 117 L HN 8.830 - 117 L CA 54.280 - 117 L CB 43.620 - 117 L C 176.500 - 118 N N 119.300 - 118 N HN 8.640 - 118 N CA 52.110 - 118 N CB 39.270 - 118 N C 178.100 - 119 K N 123.400 - 119 K HN 8.770 - 119 K CA 59.850 - 119 K CB 32.170 - 119 K C 179.100 - 120 Q N 119.100 - 120 Q HN 8.550 - 120 Q CA 58.450 - 120 Q CB 27.930 - 120 Q C 177.700 - 121 Q N 117.600 - 121 Q HN 7.870 - 121 Q CA 56.550 - 121 Q CB 31.030 - 121 Q C 177.100 - 122 R N 123.200 - 122 R HN 7.510 - 122 R CA 59.750 - 122 R CB 30.270 - 123 R CA 57.950 - 123 R CB 29.770 - 123 R C 176.900 - 124 S N 111.400 - 124 S HN 7.530 - 124 S CA 59.710 - 124 S CB 64.170 - 124 S C 176.400 - 125 D N 121.200 - 125 D HN 8.000 - 125 D CA 56.110 - 125 D CB 43.470 - 125 D C 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0.515962070377 S -208 0.487793447057 G -209 0.514232012087 S -210 0.591197468331 T -211 0.647327940509 T -214 0.758886882259 R -215 0.839348650654 F - -pH -6.80 diff --git a/train_model/shifts/5719.tab b/train_model/shifts/5719.tab deleted file mode 100644 index 2e140b7..0000000 --- a/train_model/shifts/5719.tab +++ /dev/null @@ -1,778 +0,0 @@ - -DATA SEQUENCE MGHHHHHHIE GRWILKNDVK NRSVYIKGFP TDATLDDIKE WLEDKGQVLN -DATA SEQUENCE IQMRRTLHKA FKGSIFVVFD SIESAKKFVE TPGQKYKETD LLILFKDDYF -DATA SEQUENCE AKKNEERKQN KVE -DATA SEQUENCE AKKNEERKQN KVE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 7 H CA 55.653 - 7 H CB 30.082 - 7 H C 174.440 - 8 H N 120.990 - 8 H HN 8.657 - 8 H CA 55.694 - 8 H CB 29.745 - 8 H C 174.300 - 9 I N 123.306 - 9 I HN 8.267 - 9 I CA 60.647 - 9 I HA 4.130 - 9 I CB 38.804 - 9 I C 175.800 - 10 E N 125.556 - 10 E HN 8.567 - 10 E CA 56.272 - 10 E HA 4.287 - 10 E CB 30.174 - 10 E CG 36.111 - 10 E C 176.750 - 11 G N 110.253 - 11 G HN 8.405 - 11 G CA 45.260 - 11 G HA2 3.889 - 11 G HA3 3.889 - 11 G C 174.230 - 12 R N 120.431 - 12 R HN 8.136 - 12 R CA 56.272 - 12 R HA 4.238 - 12 R CB 30.305 - 12 R CG 26.580 - 12 R C 177.160 - 13 W N 121.681 - 13 W HN 8.130 - 13 W CA 57.053 - 13 W HA 4.682 - 13 W CB 29.080 - 13 W C 176.090 - 14 I N 122.056 - 14 I HN 7.783 - 14 I CA 60.959 - 14 I HA 4.031 - 14 I CB 38.677 - 14 I C 175.890 - 15 L N 125.361 - 15 L HN 8.116 - 15 L CA 57.468 - 15 L HA 4.148 - 15 L CB 41.392 - 15 L CG 27.022 - 15 L C 177.360 - 16 K N 121.850 - 16 K HN 8.158 - 16 K CA 56.428 - 16 K HA 4.235 - 16 K CB 32.830 - 16 K CG 26.893 - 16 K C 176.610 - 17 N N 119.253 - 17 N HN 8.386 - 17 N CA 53.147 - 17 N HA 4.700 - 17 N CB 38.611 - 17 N C 175.160 - 18 D N 121.253 - 18 D HN 8.156 - 18 D CA 54.397 - 18 D HA 4.566 - 18 D CB 41.580 - 18 D C 178.069 - 19 V N 121.253 - 19 V HN 8.125 - 19 V CA 64.397 - 19 V HA 3.810 - 19 V CB 31.883 - 19 V C 178.760 - 20 K N 124.306 - 20 K HN 8.687 - 20 K CA 59.553 - 20 K HA 4.057 - 20 K CB 31.736 - 20 K CG 21.893 - 20 K C 178.350 - 21 N N 115.431 - 21 N HN 7.934 - 21 N CA 54.084 - 21 N HA 4.668 - 21 N CB 38.611 - 21 N C 173.910 - 22 R N 114.306 - 22 R HN 7.694 - 22 R CA 54.809 - 22 R HA 4.764 - 22 R CB 30.955 - 22 R CG 27.852 - 22 R C 174.310 - 23 S N 115.306 - 23 S HN 7.592 - 23 S CA 57.834 - 23 S HA 5.830 - 23 S CB 64.969 - 23 S C 173.650 - 24 V N 125.306 - 24 V HN 9.764 - 24 V CA 61.887 - 24 V HA 4.746 - 24 V CB 36.862 - 24 V C 173.120 - 25 Y N 129.003 - 25 Y HN 9.871 - 25 Y CA 55.803 - 25 Y HA 5.484 - 25 Y CB 41.424 - 25 Y C 173.270 - 26 I N 124.056 - 26 I HN 8.032 - 26 I CA 59.635 - 26 I HA 4.987 - 26 I CB 41.580 - 26 I C 173.770 - 27 K N 126.556 - 27 K HN 9.072 - 27 K CA 54.553 - 27 K HA 4.403 - 28 G HN 7.520 - 28 G CA 44.537 - 28 G HA2 3.510 - 28 G HA3 4.380 - 28 G C 172.950 - 29 F N 118.753 - 29 F HN 8.110 - 29 F CA 56.740 - 29 F HA 3.936 - 29 F CB 38.480 - 30 P CA 62.209 - 30 P HA 4.631 - 30 P CB 32.043 - 30 P CG 27.745 - 30 P C 178.070 - 31 T N 111.538 - 31 T HN 8.585 - 31 T CA 64.397 - 31 T HA 3.814 - 31 T CB 67.991 - 31 T C 174.590 - 32 D N 117.431 - 32 D HN 8.236 - 32 D CA 52.517 - 32 D HA 4.715 - 32 D CB 39.674 - 32 D C 176.450 - 33 A N 124.181 - 33 A HN 7.700 - 33 A CA 52.557 - 33 A HA 4.463 - 33 A CB 18.447 - 33 A C 176.440 - 34 T N 111.056 - 34 T HN 8.516 - 34 T CA 58.772 - 34 T HA 4.350 - 34 T CB 71.741 - 34 T C 175.220 - 35 L N 121.253 - 35 L HN 8.606 - 35 L CA 57.949 - 35 L HA 3.899 - 35 L CB 40.799 - 35 L CG 27.049 - 35 L C 178.440 - 36 D N 116.181 - 36 D HN 7.835 - 36 D CA 57.522 - 36 D HA 4.309 - 36 D CB 40.211 - 36 D C 178.530 - 37 D N 121.306 - 37 D HN 7.749 - 37 D CA 57.365 - 37 D HA 4.383 - 37 D CB 40.486 - 37 D C 179.420 - 38 I N 122.556 - 38 I HN 7.788 - 38 I CA 65.178 - 38 I HA 3.471 - 38 I CB 37.830 - 38 I C 177.550 - 39 K N 120.431 - 39 K HN 9.024 - 39 K CA 60.453 - 39 K HA 3.756 - 39 K CB 32.518 - 39 K CG 25.799 - 39 K C 179.440 - 40 E N 118.306 - 40 E HN 8.062 - 40 E CA 59.084 - 40 E HA 4.121 - 40 E CB 29.393 - 40 E CG 36.101 - 40 E C 178.870 - 41 W N 121.431 - 41 W HN 7.919 - 41 W CA 61.584 - 41 W HA 4.356 - 41 W CB 28.611 - 41 W C 178.497 - 42 L N 116.503 - 42 L HN 8.248 - 42 L CA 56.115 - 42 L HA 3.799 - 42 L CB 43.143 - 42 L C 178.500 - 43 E N 119.181 - 43 E HN 7.541 - 43 E CA 59.397 - 43 E HA 4.111 - 43 E CB 29.549 - 43 E CG 35.955 - 43 E C 177.210 - 44 D N 114.306 - 44 D HN 7.819 - 44 D CA 53.459 - 44 D HA 4.700 - 44 D CB 40.174 - 44 D C 176.830 - 45 K N 117.931 - 45 K HN 7.934 - 45 K CA 54.709 - 45 K HA 4.418 - 45 K CB 31.736 - 45 K CG 27.205 - 45 K C 175.960 - 46 G N 106.306 - 46 G HN 7.628 - 46 G CA 43.907 - 46 G HA2 3.828 - 46 G HA3 4.284 - 46 G C 171.560 - 47 Q N 119.503 - 47 Q HN 8.574 - 47 Q CA 55.647 - 47 Q HA 4.339 - 47 Q CB 28.149 - 47 Q CG 34.015 - 47 Q C 174.520 - 48 V N 124.681 - 48 V HN 8.087 - 48 V CA 61.428 - 48 V HA 3.954 - 48 V CB 32.986 - 48 V C 176.260 - 49 L N 125.003 - 49 L HN 8.984 - 49 L CA 54.929 - 49 L HA 4.395 - 49 L CB 43.143 - 49 L CG 27.205 - 49 L C 176.860 - 50 N N 114.556 - 50 N HN 7.207 - 50 N CA 53.763 - 50 N HA 4.764 - 50 N CB 42.373 - 50 N C 172.450 - 51 I N 123.306 - 51 I HN 8.305 - 51 I CA 60.647 - 51 I HA 4.465 - 51 I CB 41.526 - 51 I C 174.090 - 52 Q N 126.681 - 52 Q HN 9.167 - 52 Q CA 54.045 - 52 Q HA 4.715 - 52 Q CB 31.111 - 52 Q CG 33.299 - 52 Q C 175.520 - 53 M N 125.306 - 53 M HN 9.062 - 53 M CA 55.803 - 53 M HA 4.325 - 53 M CB 31.290 - 53 M C 175.250 - 54 R N 125.753 - 54 R HN 8.303 - 54 R CA 57.522 - 54 R HA 4.407 - 54 R CB 32.049 - 54 R CG 25.018 - 54 R C 176.120 - 55 R N 122.003 - 55 R HN 8.774 - 55 R CA 54.084 - 55 R HA 5.655 - 55 R CG 27.830 - 55 R C 177.030 - 56 T N 111.753 - 56 T HN 8.943 - 56 T CA 60.022 - 56 T HA 4.602 - 57 L CA 54.964 - 57 L HA 4.286 - 57 L CB 41.871 - 57 L CG 26.698 - 58 H CA 55.262 - 58 H HA 4.830 - 58 H CB 28.299 - 58 H C 173.820 - 59 K N 112.455 - 59 K HN 8.065 - 59 K CA 57.834 - 59 K HA 3.789 - 59 K CB 28.924 - 59 K CG 25.330 - 59 K C 175.070 - 60 A N 124.181 - 60 A HN 7.595 - 60 A CA 51.584 - 60 A HA 4.557 - 60 A CB 19.020 - 60 A C 177.640 - 61 F N 122.806 - 61 F HN 9.207 - 61 F CA 56.136 - 61 F HA 5.007 - 61 F CB 37.986 - 61 F C 176.360 - 62 K N 125.753 - 62 K HN 8.706 - 62 K CA 57.342 - 62 K HA 4.792 - 62 K C 178.030 - 63 G N 110.253 - 63 G HN 8.514 - 63 G CA 44.861 - 63 G HA2 3.957 - 63 G HA3 3.957 - 63 G C 171.420 - 64 S N 111.753 - 64 S HN 6.761 - 64 S CA 54.041 - 64 S CB 65.825 - 64 S C 172.740 - 65 I N 111.181 - 65 I HN 8.682 - 65 I CA 57.990 - 65 I HA 5.312 - 65 I CB 41.424 - 65 I C 174.020 - 66 F N 114.806 - 66 F HN 8.435 - 66 F CA 55.022 - 66 F HA 6.211 - 66 F CB 42.049 - 66 F C 176.160 - 67 V N 120.056 - 67 V HN 9.691 - 67 V CA 59.240 - 67 V HA 5.010 - 67 V CB 35.099 - 67 V C 173.810 - 68 V N 124.556 - 68 V HN 8.141 - 68 V CA 61.404 - 68 V HA 4.715 - 68 V CB 33.924 - 68 V C 176.430 - 69 F N 126.088 - 69 F HN 8.902 - 69 F CA 58.629 - 69 F HA 4.998 - 69 F CB 42.205 - 69 F C 175.520 - 70 D N 118.431 - 70 D HN 8.724 - 70 D CA 55.959 - 70 D HA 4.267 - 70 D CB 40.806 - 70 D C 175.590 - 71 S N 111.181 - 71 S HN 7.858 - 71 S CA 55.803 - 71 S HA 4.962 - 71 S CB 66.567 - 71 S C 174.360 - 72 I N 123.431 - 72 I HN 9.051 - 72 I CA 64.397 - 72 I HA 3.900 - 72 I CB 37.840 - 72 I C 177.410 - 73 E N 120.556 - 73 E HN 8.807 - 73 E CA 60.453 - 73 E HA 4.021 - 73 E CB 28.768 - 73 E CG 36.736 - 73 E C 179.550 - 74 S N 116.431 - 74 S HN 8.191 - 74 S CA 60.959 - 74 S HA 4.164 - 74 S CB 62.522 - 74 S C 176.620 - 75 A N 124.931 - 75 A HN 7.671 - 75 A CA 55.016 - 75 A HA 3.068 - 75 A CB 18.611 - 75 A C 177.730 - 76 K N 117.431 - 76 K HN 8.810 - 76 K CA 60.178 - 76 K HA 4.017 - 76 K CB 32.830 - 76 K C 177.700 - 77 K N 117.056 - 77 K HN 7.752 - 77 K CA 58.615 - 77 K HA 4.005 - 77 K CB 32.129 - 77 K CG 24.705 - 77 K C 178.620 - 78 F N 119.181 - 78 F HN 7.437 - 78 F CA 61.272 - 78 F HA 4.218 - 78 F CB 39.393 - 78 F C 177.020 - 79 V N 118.306 - 79 V HN 8.321 - 79 V CA 65.491 - 79 V HA 3.234 - 79 V CB 31.672 - 79 V C 177.860 - 80 E N 115.306 - 80 E HN 8.066 - 80 E CA 56.409 - 80 E HA 4.155 - 80 E CB 28.924 - 80 E CG 36.759 - 80 E C 176.690 - 81 T N 120.306 - 81 T HN 7.238 - 81 T CA 61.116 - 81 T HA 4.488 - 81 T CB 69.397 - 82 P CA 62.053 - 82 P HA 4.699 - 82 P CB 32.674 - 82 P CG 26.463 - 82 P C 177.680 - 83 G N 107.288 - 83 G HN 8.683 - 83 G CA 47.027 - 83 G HA2 3.799 - 83 G HA3 3.907 - 83 G C 171.570 - 84 Q N 119.003 - 84 Q HN 8.564 - 84 Q CA 57.209 - 84 Q HA 4.420 - 84 Q CB 30.046 - 84 Q CG 34.861 - 84 Q C 175.950 - 85 K N 122.181 - 85 K HN 8.694 - 85 K CA 55.022 - 85 K HA 5.019 - 85 K CB 37.986 - 85 K CG 24.861 - 86 Y N 121.253 - 86 Y HN 8.213 - 86 Y CA 56.740 - 86 Y HA 4.457 - 86 Y CB 40.018 - 86 Y C 174.480 - 87 K N 127.056 - 87 K HN 9.248 - 87 K CA 58.147 - 87 K HA 3.603 - 87 K CB 29.393 - 87 K CG 25.188 - 87 K C 176.030 - 88 E N 115.398 - 88 E HN 8.411 - 88 E CA 56.897 - 88 E HA 4.135 - 88 E CB 28.611 - 88 E CG 36.111 - 88 E C 175.733 - 89 T N 119.538 - 89 T HN 8.360 - 89 T CA 62.475 - 89 T HA 4.369 - 89 T CB 70.178 - 89 T C 173.380 - 90 D N 126.181 - 90 D HN 8.523 - 90 D CA 55.490 - 90 D HA 4.456 - 90 D CB 41.236 - 90 D C 175.090 - 91 L N 120.806 - 91 L HN 7.628 - 91 L CA 52.834 - 91 L HA 4.621 - 91 L CB 43.768 - 91 L CG 25.983 - 91 L C 176.180 - 92 L N 125.556 - 92 L HN 8.472 - 92 L CA 53.928 - 92 L HA 4.632 - 92 L CB 43.455 - 92 L CG 27.798 - 92 L C 174.430 - 93 I N 127.306 - 93 I HN 8.442 - 93 I CA 60.178 - 93 I HA 5.113 - 93 I CB 40.510 - 93 I C 174.900 - 94 L N 126.056 - 94 L HN 9.211 - 94 L CA 52.834 - 94 L HA 5.079 - 94 L CB 48.611 - 94 L CG 27.049 - 94 L C 177.360 - 95 F N 121.003 - 95 F HN 9.827 - 95 F CA 62.209 - 95 F HA 4.712 - 95 F CB 37.986 - 95 F C 178.030 - 96 K N 125.431 - 96 K HN 9.181 - 96 K CA 61.272 - 96 K HA 3.971 - 96 K CB 33.299 - 96 K CG 25.486 - 96 K C 177.390 - 97 D N 116.306 - 97 D HN 9.602 - 97 D CA 57.209 - 97 D HA 4.646 - 97 D CB 40.330 - 97 D C 178.960 - 98 D N 120.556 - 98 D HN 7.271 - 98 D CA 56.584 - 98 D HA 4.681 - 98 D CB 40.955 - 98 D C 178.070 - 99 Y N 121.681 - 99 Y HN 8.115 - 99 Y CA 60.803 - 99 Y HA 3.950 - 99 Y CB 36.736 - 99 Y C 176.930 - 100 F N 117.056 - 100 F HN 7.920 - 100 F CA 60.803 - 100 F HA 3.865 - 100 F CB 38.299 - 100 F C 178.033 - 101 A N 122.556 - 101 A HN 8.020 - 101 A CA 54.709 - 101 A HA 4.205 - 101 A CB 18.142 - 101 A C 180.080 - 102 K N 118.931 - 102 K HN 7.873 - 102 K CA 57.990 - 102 K HA 4.090 - 102 K CB 32.361 - 102 K CG 25.018 - 102 K C 178.690 - 103 K N 119.931 - 103 K HN 7.809 - 103 K CA 57.053 - 103 K HA 3.991 - 103 K CB 31.459 - 103 K CG 23.601 - 103 K C 178.230 - 104 N N 117.806 - 104 N HN 8.089 - 104 N CA 54.397 - 104 N HA 4.577 - 104 N CB 38.455 - 104 N C 176.553 - 105 E N 120.431 - 105 E HN 7.939 - 105 E CA 57.365 - 105 E HA 4.178 - 105 E CB 29.705 - 105 E CG 35.955 - 105 E C 177.630 - 106 E N 120.431 - 106 E HN 8.077 - 106 E CA 57.365 - 106 E HA 4.153 - 106 E CB 29.849 - 106 E CG 36.111 - 106 E C 177.440 - 107 R N 120.181 - 107 R HN 8.021 - 107 R CA 56.584 - 107 R HA 4.256 - 107 R CB 30.199 - 107 R CG 27.214 - 107 R C 177.030 - 108 K N 121.181 - 108 K HN 8.043 - 108 K CA 56.740 - 108 K HA 4.255 - 108 K CB 32.674 - 108 K CG 24.705 - 108 K C 176.980 - 109 Q N 119.806 - 109 Q HN 8.197 - 109 Q CA 55.647 - 109 Q HA 4.319 - 109 Q CB 29.236 - 109 Q CG 33.611 - 109 Q C 175.730 - 110 N N 119.431 - 110 N HN 8.326 - 110 N CA 53.281 - 110 N HA 4.764 - 110 N CB 38.768 - 110 N C 177.374 - 111 K N 121.806 - 111 K HN 8.223 - 111 K CA 55.959 - 111 K HA 4.360 - 111 K CB 33.126 - 111 K CG 24.561 - 111 K C 176.140 - 112 V N 122.681 - 112 V HN 8.271 - 112 V CA 62.053 - 112 V HA 4.147 - 112 V CB 32.662 - 112 V C 175.250 - 113 E N 129.657 - 113 E HN 8.035 - 113 E CA 57.522 - 113 E HA 4.160 - 113 E CB 31.096 - 113 E CG 36.268 - -S2 -7 0.351456271241 H -8 0.342871365102 H -9 0.333287182841 I -10 0.292607568479 E -11 0.298306702547 G -12 0.337271175962 R -13 0.42589779921 W -14 0.47910144963 I -15 0.487228216973 L -16 0.504775033758 K -17 0.579862934647 N -18 0.728459793762 D -19 0.811393674148 V -20 0.840257106435 K -21 0.845693873744 N -22 0.870906522271 R -23 0.895071837968 S -24 0.91381215446 V -25 0.915387501798 Y -26 0.890292787585 I -27 0.849765517864 K -28 0.805086222618 G -29 0.791261397462 F -30 0.780638466955 P -31 0.780149261144 T -32 0.754944537194 D -33 0.762350410817 A -34 0.796075161949 T -35 0.860167684418 L -36 0.905928974142 D -37 0.919651348318 D -38 0.916431619098 I -39 0.910799382328 K -40 0.89559796004 E -41 0.878414813014 W -42 0.847789157078 L -43 0.827387726541 E -44 0.817193976665 D -45 0.80961386969 K -46 0.78514100825 G -47 0.69818905693 Q -48 0.678734870211 V -49 0.690455141419 L -50 0.780121189057 N -51 0.808641671914 I -52 0.791548312218 Q -53 0.780240473524 M -54 0.785707845998 R -55 0.814914602723 R -56 0.776355589694 T -57 0.763462701556 L -58 0.755198906118 H -59 0.801816861762 K -60 0.806947809015 A -61 0.801018336103 F -62 0.804379023835 K -63 0.839356427857 G -64 0.89512874575 S -65 0.929100852232 I -66 0.935100525798 F -67 0.911767541209 V -68 0.870387331051 V -69 0.84552583817 F -70 0.843086950036 D -71 0.866734310854 S -72 0.881384636741 I -73 0.893653983515 E -74 0.888636408807 S -75 0.888701187745 A -76 0.880716730881 K -77 0.884937011121 K -78 0.880314746871 F -79 0.865912013978 V -80 0.822469239984 E -81 0.791144761858 T -82 0.757784488765 P -83 0.760993441215 G -84 0.757283720009 Q -85 0.790264421091 K -86 0.79776129836 Y -87 0.807504733357 K -88 0.783140519319 E -89 0.784782700925 T -90 0.804207761289 D -91 0.844841634491 L -92 0.876038274464 L -93 0.893034570908 I -94 0.897387530761 L -95 0.901699114521 F -96 0.903436417226 K -97 0.906157111648 D -98 0.903261492899 D -99 0.893295772338 Y -100 0.879978363192 F -101 0.848393923799 A -102 0.815747233785 K -103 0.784438764647 K -104 0.764645666794 N -105 0.733764957558 E -106 0.673936470663 E -107 0.553431167342 R -108 0.495095033434 K -109 0.467409543665 Q -110 0.510624272421 N -111 0.562435824374 K -112 0.63526902165 V -113 0.687854498062 E - -pH -6.00 diff --git a/train_model/shifts/5721.tab b/train_model/shifts/5721.tab deleted file mode 100644 index de4895e..0000000 --- a/train_model/shifts/5721.tab +++ /dev/null @@ -1,1650 +0,0 @@ -REMARK 10 G N 108.300 53.460 32.785 -REMARK 10 G HN 7.780 53.460 32.785 -REMARK 10 G CA 44.856 53.460 32.785 -REMARK 10 G HA2 3.650 53.460 32.785 -REMARK 10 G HA3 3.590 53.460 32.785 -REMARK 10 G C 173.000 53.460 32.785 -REMARK 28 T N 112.600 59.713 32.785 -REMARK 28 T HN 7.530 59.713 32.785 -REMARK 28 T CA 61.056 59.713 32.785 -REMARK 28 T HA 4.391 59.713 32.785 -REMARK 28 T CB 69.956 59.713 32.785 -REMARK 28 T C 174.600 59.713 32.785 -REMARK 29 I N 122.900 71.093 32.785 -REMARK 29 I HN 8.270 71.093 32.785 -REMARK 29 I CA 61.056 71.093 32.785 -REMARK 29 I HA 4.251 71.093 32.785 -REMARK 29 I CB 38.756 71.093 32.785 -REMARK 29 I C 176.900 71.093 32.785 -REMARK 30 G N 113.800 77.600 32.785 -REMARK 30 G HN 8.360 77.600 32.785 -REMARK 30 G CA 45.256 77.600 32.785 -REMARK 30 G HA2 4.020 77.600 32.785 -REMARK 30 G HA3 3.870 77.600 32.785 -REMARK 30 G C 174.200 77.600 32.785 -REMARK 31 C N 119.100 80.660 32.785 -REMARK 31 C HN 8.270 80.660 32.785 -REMARK 31 C CA 58.256 80.660 32.785 -REMARK 31 C HA 4.661 80.660 32.785 -REMARK 31 C CB 27.856 80.660 32.785 -REMARK 31 C C 174.600 80.660 32.785 -REMARK 32 S N 118.800 78.757 32.785 -REMARK 32 S HN 8.080 78.757 32.785 -REMARK 32 S CA 58.156 78.757 32.785 -REMARK 32 S HA 4.541 78.757 32.785 -REMARK 32 S CB 63.956 78.757 32.785 -REMARK 32 S C 174.200 78.757 32.785 -REMARK 33 D N 121.500 72.730 32.785 -REMARK 33 D HN 8.250 72.730 32.785 -REMARK 33 D CA 56.556 72.730 32.785 -REMARK 33 D HA 4.561 72.730 32.785 -REMARK 33 D CB 41.956 72.730 32.785 -REMARK 33 D C 175.600 72.730 32.785 -REMARK 34 A N 123.000 62.433 32.785 -REMARK 34 A HN 7.750 62.433 32.785 -REMARK 34 A CA 51.156 62.433 32.785 -REMARK 34 A HA 4.941 62.433 32.785 -REMARK 34 A CB 19.056 62.433 32.785 -REMARK 34 A C 177.000 62.433 32.785 -REMARK 86 E N 127.200 54.457 32.785 -REMARK 86 E HN 9.270 54.457 32.785 -REMARK 86 E CA 56.556 54.457 32.785 -REMARK 86 E HA 4.531 54.457 32.785 -REMARK 86 E CB 33.356 54.457 32.785 -REMARK 86 E C 176.000 54.457 32.785 -REMARK 87 A N 131.200 53.440 32.785 -REMARK 87 A HN 9.350 53.440 32.785 -REMARK 87 A CA 53.156 53.440 32.785 -REMARK 87 A CB 17.056 53.440 32.785 -REMARK 87 A C 177.300 53.440 32.785 - -DATA SEQUENCE MIEQDGLHAG SPAAWVERLF GYDWAQQTIG CSDAAVFRLS AQGRPVLFVK -DATA SEQUENCE TDLSGALNEL QDEAARLSWL ATTGVPCAAV LDVVTEAGRD WLLLGEVPGQ -DATA SEQUENCE DLLSSHLAPA EKVSIMADAM RRLHTLDPAT CPFDHQAKHR IERARTRMEA -DATA SEQUENCE GLVDQDDLDE EHQGLAPAEL FARLKARMPD GEDLVVTHGD ACLPNIMVEN -DATA SEQUENCE GRFSGFIDCG RLGVADRYQD IALATRDIAE ELGGEWADRF LVLYGIAAPD -DATA SEQUENCE SQRIAFYRLL DEFF -DATA SEQUENCE SQRIAFYRLL DEFF - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 I CA 61.456 - 2 I CB 38.356 - 2 I C 176.100 - 3 E N 126.100 - 3 E HN 8.510 - 3 E CA 56.856 - 3 E HA 4.281 - 3 E CB 30.056 - 3 E C 176.800 - 4 Q N 122.100 - 4 Q HN 8.350 - 4 Q CA 56.256 - 4 Q HA 4.311 - 4 Q CB 29.356 - 4 Q C 176.000 - 5 D N 121.700 - 5 D HN 8.240 - 5 D CA 54.756 - 5 D HA 4.561 - 5 D CB 41.156 - 5 D C 177.000 - 6 G N 109.200 - 6 G HN 8.130 - 6 G CA 45.656 - 6 G HA2 3.840 - 6 G HA3 3.840 - 6 G C 174.800 - 7 L N 122.200 - 7 L HN 8.040 - 7 L CA 55.956 - 7 L HA 4.191 - 7 L CB 41.856 - 7 L C 177.600 - 8 H N 118.900 - 8 H HN 8.160 - 8 H CA 55.656 - 8 H HA 4.221 - 8 H CB 28.656 - 8 H C 174.800 - 9 A N 124.300 - 9 A HN 7.710 - 9 A CA 53.156 - 9 A HA 3.951 - 9 A CB 18.356 - 9 A C 177.800 - 11 S N 115.100 - 11 S HN 7.110 - 11 S CA 56.656 - 11 S HA 3.061 - 11 S CB 62.156 - 12 P CA 63.256 - 12 P CB 30.656 - 12 P C 178.400 - 13 A N 132.900 - 13 A HN 9.410 - 13 A CA 55.056 - 13 A CB 17.456 - 13 A C 181.200 - 14 A N 118.300 - 14 A HN 8.620 - 14 A CA 53.856 - 14 A HA 4.171 - 14 A CB 18.356 - 14 A C 179.200 - 15 W N 116.600 - 15 W HN 7.380 - 15 W CA 54.456 - 15 W HA 4.921 - 15 W CB 30.156 - 15 W C 176.500 - 16 V N 121.300 - 16 V HN 7.240 - 16 V CA 66.956 - 16 V HA 3.681 - 16 V CB 31.356 - 16 V C 178.300 - 17 E N 118.000 - 17 E HN 8.140 - 17 E CA 59.356 - 17 E HA 4.171 - 17 E CB 29.056 - 17 E C 179.900 - 18 R N 120.400 - 18 R HN 8.190 - 18 R CA 58.656 - 18 R HA 4.171 - 18 R CB 30.056 - 18 R C 177.900 - 19 L N 115.000 - 19 L HN 7.840 - 19 L CA 53.456 - 19 L HA 4.671 - 19 L CB 39.956 - 19 L C 177.200 - 20 F N 125.700 - 20 F HN 7.390 - 20 F CA 60.956 - 20 F HA 4.351 - 20 F CB 38.656 - 20 F C 177.300 - 21 G N 116.900 - 21 G HN 8.430 - 21 G CA 44.856 - 21 G HA2 3.840 - 21 G HA3 3.150 - 21 G C 174.700 - 22 Y N 119.000 - 22 Y HN 7.690 - 22 Y CA 59.856 - 22 Y HA 4.261 - 22 Y CB 38.356 - 22 Y C 176.700 - 23 D N 123.400 - 23 D HN 9.050 - 23 D CA 54.056 - 23 D HA 5.081 - 23 D CB 42.756 - 23 D C 175.800 - 24 W N 124.600 - 24 W HN 9.080 - 24 W CA 57.156 - 24 W HA 4.721 - 24 W CB 29.456 - 24 W C 175.900 - 25 A N 126.300 - 25 A HN 8.780 - 25 A CA 50.956 - 25 A HA 5.051 - 25 A CB 20.456 - 25 A C 177.500 - 26 Q N 129.300 - 26 Q HN 9.470 - 26 Q CA 57.756 - 26 Q CB 28.756 - 26 Q C 176.400 - 27 Q N 126.600 - 27 Q HN 9.120 - 27 Q CA 55.956 - 27 Q HA 4.481 - 27 Q CB 30.856 - 27 Q C 176.400 - 35 A N 123.800 - 35 A HN 8.310 - 35 A CA 51.556 - 35 A HA 4.591 - 35 A CB 22.856 - 35 A C 175.500 - 36 V N 119.400 - 36 V HN 7.490 - 36 V CA 60.956 - 36 V HA 5.191 - 36 V CB 34.656 - 36 V C 174.900 - 37 F N 125.000 - 37 F HN 9.850 - 37 F CA 55.956 - 37 F HA 5.371 - 37 F CB 43.556 - 37 F C 173.800 - 38 R N 123.400 - 38 R HN 8.940 - 38 R CA 55.056 - 38 R HA 3.241 - 38 R CB 32.656 - 38 R C 174.700 - 39 L N 136.000 - 39 L HN 9.310 - 39 L CA 54.156 - 39 L HA 5.351 - 39 L CB 41.756 - 39 L C 174.800 - 40 S N 113.800 - 40 S HN 8.340 - 40 S CA 56.056 - 40 S HA 5.131 - 40 S CB 67.056 - 40 S C 173.300 - 41 A N 124.400 - 41 A HN 8.700 - 41 A CA 51.956 - 41 A HA 4.311 - 41 A CB 21.056 - 41 A C 176.600 - 42 Q N 122.500 - 42 Q HN 8.450 - 42 Q CA 57.556 - 42 Q HA 4.001 - 42 Q CB 28.056 - 42 Q C 177.900 - 43 G N 114.500 - 43 G HN 8.900 - 43 G CA 45.856 - 43 G HA2 3.920 - 43 G HA3 3.920 - 43 G C 173.700 - 44 R N 119.800 - 44 R HN 7.530 - 44 R CA 53.456 - 44 R HA 4.841 - 44 R CB 30.656 - 45 P CA 62.856 - 45 P CB 31.856 - 45 P C 176.900 - 46 V N 126.500 - 46 V HN 8.470 - 46 V CA 63.356 - 46 V HA 4.181 - 46 V CB 31.656 - 46 V C 174.700 - 47 L N 125.200 - 47 L HN 7.740 - 47 L CA 52.356 - 47 L HA 4.991 - 47 L CB 44.956 - 47 L C 174.800 - 48 F N 117.500 - 48 F HN 8.920 - 48 F CA 56.556 - 48 F HA 5.361 - 48 F CB 43.256 - 48 F C 174.700 - 49 V N 120.500 - 49 V HN 8.810 - 49 V CA 59.956 - 49 V HA 5.481 - 49 V CB 35.556 - 49 V C 176.100 - 50 K N 125.200 - 50 K HN 9.290 - 50 K CA 54.856 - 50 K HA 5.601 - 50 K CB 35.856 - 50 K C 175.300 - 51 T N 115.700 - 51 T HN 8.650 - 51 T CA 58.556 - 51 T HA 5.281 - 51 T CB 69.556 - 51 T C 171.400 - 52 D N 125.100 - 52 D HN 7.700 - 52 D CA 52.656 - 52 D HA 4.991 - 52 D CB 42.856 - 52 D C 175.400 - 53 L N 123.200 - 53 L HN 9.310 - 53 L CA 55.756 - 53 L HA 5.241 - 53 L CB 41.356 - 53 L C 178.700 - 54 S N 119.500 - 54 S HN 8.390 - 54 S CA 59.556 - 54 S HA 4.161 - 54 S CB 63.256 - 55 G CA 45.456 - 55 G C 174.200 - 56 A N 123.200 - 56 A HN 8.160 - 56 A CA 53.956 - 56 A CB 18.956 - 56 A C 179.000 - 57 L N 116.500 - 57 L HN 8.240 - 57 L CA 54.856 - 57 L HA 4.361 - 57 L CB 40.756 - 60 L CB 40.556 - 60 L C 179.400 - 61 Q N 119.300 - 61 Q HN 8.280 - 61 Q CA 59.356 - 61 Q HA 4.661 - 61 Q CB 26.756 - 61 Q C 180.300 - 62 D N 121.200 - 62 D HN 8.060 - 62 D CA 57.356 - 62 D HA 4.171 - 62 D CB 39.456 - 62 D C 179.600 - 63 E N 123.200 - 63 E HN 8.190 - 63 E CA 60.656 - 63 E CB 28.556 - 63 E C 177.300 - 64 A N 122.000 - 64 A HN 8.100 - 64 A CA 55.656 - 64 A HA 3.981 - 64 A CB 17.756 - 64 A C 180.000 - 65 A N 119.600 - 65 A HN 7.790 - 65 A CA 55.256 - 65 A HA 4.261 - 65 A CB 18.256 - 65 A C 181.800 - 66 R N 120.500 - 66 R HN 7.670 - 66 R CA 60.056 - 66 R HA 3.891 - 66 R CB 28.456 - 66 R C 178.700 - 67 L N 120.800 - 67 L HN 8.940 - 67 L CA 57.656 - 67 L CB 42.056 - 68 S CA 65.756 - 68 S CB 66.356 - 68 S C 176.600 - 69 W N 121.000 - 69 W HN 7.740 - 69 W CA 62.556 - 69 W HA 4.321 - 69 W CB 28.856 - 69 W C 179.300 - 70 L N 124.700 - 70 L HN 9.370 - 70 L CA 57.556 - 70 L CB 41.056 - 70 L C 179.800 - 71 A N 120.600 - 71 A HN 7.810 - 71 A CA 54.856 - 71 A HA 4.181 - 71 A CB 17.956 - 71 A C 180.700 - 72 T N 109.300 - 72 T HN 7.470 - 72 T CA 63.956 - 72 T HA 4.241 - 72 T CB 69.756 - 72 T C 176.000 - 73 T N 112.300 - 73 T HN 7.270 - 73 T CA 63.056 - 73 T HA 4.171 - 73 T CB 71.556 - 73 T C 176.500 - 74 G N 109.700 - 74 G HN 7.300 - 74 G CA 45.256 - 74 G HA2 4.190 - 74 G HA3 3.560 - 74 G C 174.200 - 75 V N 125.300 - 75 V HN 7.570 - 75 V CA 60.556 - 75 V HA 4.231 - 75 V CB 32.156 - 76 P CA 63.256 - 76 P CB 31.356 - 76 P C 175.600 - 77 C N 113.400 - 77 C HN 7.590 - 77 C CA 55.956 - 77 C HA 4.881 - 77 C CB 29.656 - 77 C C 172.900 - 78 A N 125.600 - 78 A HN 8.880 - 78 A CA 53.256 - 78 A HA 3.781 - 78 A CB 19.756 - 78 A C 177.400 - 79 A N 123.200 - 79 A HN 8.050 - 79 A CA 51.656 - 79 A HA 4.151 - 79 A CB 19.156 - 79 A C 178.400 - 80 V N 121.900 - 80 V HN 8.240 - 80 V CA 62.456 - 80 V CB 31.256 - 80 V C 176.500 - 81 L N 130.600 - 81 L HN 8.960 - 81 L CA 56.556 - 81 L HA 4.371 - 81 L CB 40.456 - 81 L C 177.900 - 82 D N 115.300 - 82 D HN 7.720 - 82 D CA 54.956 - 82 D HA 4.951 - 82 D CB 43.556 - 82 D C 173.900 - 83 V N 121.800 - 83 V HN 7.960 - 83 V CA 61.556 - 83 V HA 5.341 - 83 V CB 34.356 - 83 V C 174.800 - 84 V N 126.300 - 84 V HN 9.190 - 84 V CA 60.756 - 84 V HA 4.621 - 84 V CB 36.756 - 84 V C 174.200 - 85 T N 123.300 - 85 T HN 8.430 - 85 T CA 61.856 - 85 T HA 5.491 - 85 T CB 71.056 - 85 T C 174.600 - 88 G N 104.500 - 88 G HN 8.570 - 88 G CA 45.756 - 88 G HA2 3.550 - 88 G HA3 4.030 - 88 G C 174.000 - 89 R N 122.300 - 89 R HN 7.840 - 89 R CA 55.556 - 89 R HA 4.661 - 89 R CB 33.756 - 89 R C 173.700 - 90 D N 122.300 - 90 D HN 8.340 - 90 D CA 53.456 - 90 D CB 43.756 - 90 D C 175.900 - 91 W N 122.900 - 91 W HN 9.350 - 91 W CA 56.556 - 91 W HA 5.261 - 91 W CB 32.256 - 91 W C 174.100 - 92 L N 125.900 - 92 L HN 9.650 - 92 L CA 54.256 - 92 L HA 5.331 - 92 L CB 46.256 - 92 L C 173.400 - 93 L N 129.800 - 93 L HN 8.780 - 93 L CA 54.156 - 93 L HA 5.081 - 93 L CB 42.856 - 93 L C 174.600 - 94 L N 128.000 - 94 L HN 9.470 - 94 L CA 53.156 - 94 L HA 5.421 - 94 L CB 46.256 - 94 L C 177.100 - 95 G N 105.300 - 95 G HN 8.670 - 95 G CA 43.756 - 95 G HA2 3.680 - 95 G HA3 4.380 - 95 G C 172.400 - 96 E N 117.400 - 96 E HN 7.920 - 96 E CA 56.056 - 96 E HA 4.261 - 96 E CB 31.456 - 96 E C 177.200 - 97 V N 129.200 - 97 V HN 8.080 - 97 V CA 59.556 - 97 V HA 4.321 - 97 V CB 32.556 - 98 P CA 63.456 - 98 P CB 32.856 - 98 P C 175.800 - 99 G N 106.400 - 99 G HN 8.000 - 99 G CA 43.956 - 99 G HA2 3.450 - 99 G HA3 4.370 - 99 G C 173.800 - 100 Q N 121.700 - 100 Q HN 8.720 - 100 Q CA 53.656 - 100 Q HA 4.651 - 100 Q CB 32.556 - 100 Q C 174.000 - 101 D N 122.900 - 101 D HN 8.080 - 101 D CA 55.056 - 101 D HA 5.151 - 101 D CB 42.556 - 101 D C 177.500 - 102 L N 121.000 - 102 L HN 8.760 - 102 L CA 56.756 - 102 L CB 42.456 - 102 L C 179.000 - 103 L N 120.700 - 103 L HN 7.450 - 103 L CA 58.356 - 103 L HA 3.871 - 103 L CB 40.456 - 103 L C 178.100 - 104 S N 116.100 - 104 S HN 8.630 - 104 S CA 60.556 - 104 S HA 4.031 - 104 S CB 62.856 - 104 S C 175.900 - 105 S N 115.800 - 105 S HN 7.200 - 105 S CA 59.656 - 105 S HA 3.891 - 105 S CB 63.956 - 106 H CA 55.056 - 106 H CB 28.056 - 106 H C 174.500 - 107 L N 122.500 - 107 L HN 7.030 - 107 L CA 54.256 - 107 L HA 4.251 - 107 L CB 44.356 - 107 L C 177.300 - 108 A N 124.700 - 108 A HN 8.590 - 108 A CA 50.856 - 108 A HA 4.391 - 108 A CB 17.056 - 109 P CA 66.256 - 109 P CB 29.656 - 109 P C 177.200 - 110 A N 115.900 - 110 A HN 7.710 - 110 A CA 55.456 - 110 A HA 3.721 - 110 A CB 18.556 - 110 A C 181.100 - 111 E N 116.800 - 111 E HN 6.830 - 111 E CA 58.456 - 111 E HA 4.111 - 111 E CB 29.856 - 111 E C 179.200 - 112 K N 118.100 - 112 K HN 7.820 - 112 K CA 61.556 - 112 K HA 3.801 - 112 K CB 32.356 - 112 K C 179.100 - 113 V N 111.900 - 113 V HN 8.040 - 113 V CA 66.556 - 113 V HA 3.791 - 113 V CB 31.356 - 113 V C 177.600 - 114 S N 117.000 - 114 S HN 7.240 - 114 S CA 61.756 - 114 S HA 4.241 - 114 S CB 62.456 - 114 S C 177.500 - 115 I N 122.900 - 115 I HN 8.020 - 115 I CA 64.756 - 115 I HA 3.861 - 115 I CB 37.156 - 115 I C 178.400 - 116 M N 119.100 - 116 M HN 8.040 - 116 M CA 59.056 - 116 M HA 4.541 - 116 M CB 31.656 - 116 M C 178.300 - 117 A N 121.100 - 117 A HN 8.410 - 117 A CA 56.656 - 117 A HA 4.001 - 117 A CB 17.456 - 117 A C 178.600 - 118 D N 119.300 - 118 D HN 7.890 - 118 D CA 57.556 - 118 D HA 4.231 - 118 D CB 41.356 - 118 D C 178.300 - 119 A N 121.700 - 119 A HN 8.300 - 119 A CA 55.256 - 119 A CB 18.056 - 119 A C 179.700 - 120 M N 114.100 - 120 M HN 7.910 - 120 M CA 57.456 - 120 M HA 4.081 - 120 M CB 34.356 - 120 M C 177.800 - 121 R N 119.200 - 121 R HN 8.330 - 121 R CA 60.056 - 121 R HA 3.831 - 121 R CB 29.556 - 121 R C 179.400 - 122 R N 119.200 - 122 R HN 8.000 - 122 R CA 59.056 - 122 R HA 3.941 - 122 R CB 29.356 - 122 R C 179.300 - 123 L N 119.500 - 123 L HN 7.410 - 123 L CA 57.756 - 123 L HA 4.261 - 123 L CB 41.856 - 123 L C 179.000 - 124 H N 115.300 - 124 H HN 8.720 - 124 H CA 56.756 - 124 H HA 5.011 - 124 H CB 30.956 - 124 H C 177.200 - 125 T N 112.500 - 125 T HN 7.550 - 125 T CA 62.856 - 125 T HA 4.551 - 125 T CB 69.956 - 125 T C 175.800 - 126 L N 122.900 - 126 L HN 7.260 - 126 L CA 55.656 - 126 L HA 4.351 - 126 L CB 42.056 - 126 L C 177.700 - 127 D N 123.800 - 127 D HN 8.880 - 127 D CA 51.956 - 127 D HA 4.891 - 127 D CB 41.156 - 128 P C 177.100 - 129 A N 121.900 - 129 A HN 8.240 - 129 A CA 54.356 - 129 A CB 18.156 - 129 A C 179.400 - 130 T N 106.000 - 130 T HN 7.470 - 130 T CA 61.656 - 130 T HA 4.331 - 130 T CB 70.356 - 130 T C 173.900 - 131 C N 124.100 - 131 C HN 7.180 - 131 C CA 54.856 - 131 C HA 3.891 - 131 C CB 29.756 - 132 P CA 63.356 - 132 P CB 31.056 - 132 P C 174.800 - 133 F N 120.600 - 133 F HN 6.170 - 133 F CA 56.356 - 133 F HA 4.541 - 133 F CB 39.156 - 133 F C 173.200 - 134 D N 126.400 - 134 D HN 8.700 - 134 D CA 54.656 - 134 D HA 4.581 - 134 D CB 40.856 - 134 D C 176.400 - 135 H N 122.500 - 135 H HN 7.940 - 135 H CA 55.456 - 135 H HA 4.291 - 135 H CB 41.956 - 135 H C 173.500 - 136 Q N 115.000 - 136 Q HN 8.000 - 136 Q CA 57.656 - 136 Q CB 30.256 - 136 Q C 177.300 - 137 A N 127.900 - 137 A HN 10.240 - 137 A CA 56.856 - 137 A CB 17.156 - 137 A C 179.900 - 138 K N 115.900 - 138 K HN 9.190 - 138 K CA 59.856 - 138 K CB 31.156 - 138 K C 178.900 - 139 H N 118.100 - 139 H HN 7.140 - 139 H CA 56.956 - 139 H HA 4.831 - 139 H CB 30.156 - 139 H C 179.600 - 140 R N 121.500 - 140 R HN 7.870 - 140 R CA 57.156 - 140 R CB 27.856 - 140 R C 179.400 - 141 I N 119.600 - 141 I HN 8.780 - 141 I CA 65.756 - 141 I CB 37.556 - 141 I C 177.600 - 142 E N 119.500 - 142 E HN 6.910 - 142 E CA 58.956 - 142 E HA 4.151 - 142 E CB 28.756 - 142 E C 179.200 - 143 R N 121.300 - 143 R HN 7.740 - 143 R CA 58.056 - 143 R HA 4.191 - 143 R CB 28.556 - 143 R C 178.300 - 144 A N 124.400 - 144 A HN 8.340 - 144 A CA 55.556 - 144 A HA 3.431 - 144 A CB 17.156 - 144 A C 178.700 - 145 R N 119.200 - 145 R HN 7.670 - 145 R CA 59.756 - 145 R HA 3.341 - 145 R CB 28.656 - 145 R C 178.700 - 146 T N 116.700 - 146 T HN 8.020 - 146 T CA 66.556 - 146 T HA 3.841 - 146 T CB 68.556 - 146 T C 177.700 - 147 R N 122.300 - 147 R HN 8.170 - 147 R CA 60.656 - 149 E C 177.700 - 150 A N 119.800 - 150 A HN 7.490 - 150 A CA 52.356 - 150 A CB 18.856 - 150 A C 177.800 - 151 G N 106.600 - 151 G HN 7.570 - 151 G CA 46.156 - 151 G HA2 3.940 - 151 G HA3 4.050 - 151 G C 176.000 - 152 L N 117.600 - 152 L HN 7.590 - 152 L CA 55.256 - 152 L HA 4.261 - 152 L CB 41.856 - 152 L C 176.400 - 153 V N 120.400 - 153 V HN 7.690 - 153 V CA 61.356 - 153 V HA 4.051 - 153 V CB 33.056 - 153 V C 174.900 - 154 D N 130.800 - 154 D HN 8.880 - 154 D CA 53.456 - 154 D HA 4.611 - 154 D CB 42.056 - 154 D C 175.500 - 155 Q N 124.800 - 155 Q HN 8.600 - 155 Q CA 58.756 - 155 Q HA 3.791 - 155 Q CB 29.056 - 155 Q C 178.900 - 156 D N 116.600 - 156 D HN 8.350 - 156 D CA 56.256 - 156 D HA 3.361 - 156 D CB 40.356 - 156 D C 177.000 - 157 D N 118.500 - 157 D HN 7.630 - 157 D CA 55.056 - 157 D HA 4.551 - 157 D CB 41.156 - 157 D C 176.500 - 158 L N 120.000 - 158 L HN 7.040 - 158 L CA 53.656 - 158 L HA 4.461 - 158 L CB 42.856 - 158 L C 177.500 - 159 D N 120.300 - 159 D HN 8.060 - 159 D CA 54.356 - 159 D CB 41.656 - 159 D C 177.100 - 160 E N 121.300 - 160 E HN 8.530 - 160 E CA 59.956 - 160 E HA 3.771 - 160 E CB 29.456 - 160 E C 178.500 - 161 E N 117.700 - 161 E HN 8.330 - 161 E CA 58.156 - 161 E HA 4.031 - 161 E CB 28.956 - 161 E C 177.000 - 162 H N 117.100 - 162 H HN 7.720 - 162 H CA 56.356 - 162 H HA 4.641 - 162 H CB 30.456 - 162 H C 174.800 - 163 Q N 119.600 - 163 Q HN 7.280 - 163 Q CA 57.256 - 163 Q HA 4.061 - 163 Q CB 28.756 - 163 Q C 177.300 - 164 G N 110.100 - 164 G HN 8.780 - 164 G CA 45.756 - 164 G HA2 3.640 - 164 G HA3 3.890 - 164 G C 174.500 - 165 L N 120.600 - 165 L HN 7.370 - 165 L CA 53.956 - 165 L HA 4.481 - 165 L CB 43.256 - 165 L C 177.000 - 166 A N 126.600 - 166 A HN 8.740 - 166 A CA 50.756 - 166 A HA 4.591 - 166 A CB 17.056 - 167 P CA 66.656 - 167 P CB 31.856 - 167 P C 178.100 - 168 A N 117.400 - 168 A HN 8.640 - 168 A CA 55.756 - 168 A HA 4.111 - 168 A CB 18.056 - 168 A C 181.300 - 169 E N 118.900 - 169 E HN 7.200 - 169 E CA 58.456 - 169 E HA 4.241 - 169 E CB 29.656 - 169 E C 179.000 - 170 L N 122.300 - 170 L HN 8.210 - 170 L CA 58.356 - 170 L CB 41.356 - 170 L C 178.800 - 171 F N 117.200 - 171 F HN 8.510 - 171 F CA 62.556 - 171 F HA 3.911 - 171 F CB 38.356 - 171 F C 177.400 - 172 A N 122.500 - 172 A HN 7.490 - 172 A CA 55.456 - 172 A HA 4.031 - 172 A CB 17.556 - 172 A C 181.300 - 173 R N 119.700 - 173 R HN 7.760 - 173 R CA 59.256 - 173 R CB 29.456 - 173 R C 179.100 - 174 L N 120.400 - 174 L HN 7.800 - 174 L CA 58.456 - 174 L HA 3.901 - 174 L CB 41.856 - 174 L C 178.900 - 175 K N 117.000 - 175 K HN 7.840 - 175 K CA 59.656 - 175 K HA 3.751 - 175 K CB 31.756 - 175 K C 179.300 - 176 A N 120.000 - 176 A HN 7.450 - 176 A CA 54.056 - 176 A HA 4.111 - 176 A CB 18.156 - 176 A C 179.000 - 177 R N 116.200 - 177 R HN 7.220 - 177 R CA 55.156 - 177 R HA 5.411 - 177 R CB 30.956 - 177 R C 174.800 - 178 M N 121.400 - 178 M HN 6.830 - 178 M CA 54.156 - 178 M HA 2.911 - 178 M CB 32.856 - 179 P CA 62.656 - 179 P CB 31.956 - 179 P C 175.900 - 180 D N 122.000 - 180 D HN 8.310 - 180 D CA 54.256 - 180 D CB 40.556 - 180 D C 176.300 - 181 G N 111.600 - 181 G HN 7.700 - 181 G CA 45.156 - 181 G HA2 3.900 - 181 G HA3 3.900 - 181 G C 173.500 - 182 E N 121.800 - 182 E HN 8.260 - 182 E CA 56.056 - 182 E CB 33.956 - 182 E C 174.900 - 183 D N 128.000 - 183 D HN 9.650 - 183 D CA 52.256 - 183 D CB 39.956 - 183 D C 175.200 - 184 L N 121.400 - 184 L HN 7.400 - 184 L CA 56.056 - 184 L HA 4.011 - 184 L CB 40.956 - 184 L C 177.100 - 185 V N 117.600 - 185 V HN 8.740 - 185 V CA 58.856 - 185 V HA 4.591 - 185 V CB 36.356 - 185 V C 174.600 - 186 V N 121.500 - 186 V HN 9.450 - 186 V CA 65.556 - 186 V HA 3.561 - 186 V CB 29.656 - 186 V C 173.500 - 187 T N 114.500 - 187 T HN 8.080 - 187 T CA 58.456 - 187 T HA 4.961 - 187 T CB 72.456 - 187 T C 173.900 - 188 H N 126.200 - 188 H HN 10.460 - 188 H CA 61.256 - 188 H HA 3.521 - 188 H CB 31.356 - 188 H C 176.900 - 189 G N 104.200 - 189 G HN 8.610 - 189 G CA 46.456 - 189 G HA2 3.940 - 189 G HA3 3.940 - 189 G C 174.300 - 190 D N 127.600 - 190 D HN 9.990 - 190 D CA 53.056 - 190 D HA 4.631 - 190 D CB 39.656 - 190 D C 175.800 - 191 A N 126.400 - 191 A HN 8.370 - 191 A CA 53.256 - 191 A HA 3.711 - 191 A CB 17.356 - 191 A C 173.600 - 192 C N 115.600 - 192 C HN 7.260 - 192 C CA 56.056 - 192 C HA 4.361 - 192 C CB 29.856 - 192 C C 174.200 - 193 L N 122.400 - 193 L HN 9.490 - 193 L CA 60.456 - 193 L CB 39.656 - 194 P CA 65.156 - 194 P CB 30.956 - 194 P C 175.300 - 195 N N 112.300 - 195 N HN 7.120 - 195 N CA 52.556 - 195 N HA 5.141 - 195 N CB 38.056 - 195 N C 173.500 - 196 I N 121.700 - 196 I HN 7.280 - 196 I CA 59.656 - 196 I HA 4.381 - 196 I CB 38.356 - 196 I C 173.900 - 197 M N 123.600 - 197 M HN 8.130 - 197 M CA 52.556 - 197 M HA 4.961 - 197 M CB 31.656 - 197 M C 176.400 - 198 V N 118.800 - 198 V HN 8.820 - 198 V CA 59.056 - 198 V HA 4.781 - 198 V CB 35.356 - 198 V C 174.700 - 199 E N 125.300 - 199 E HN 8.690 - 199 E CA 55.556 - 199 E HA 4.551 - 199 E CB 32.056 - 199 E C 176.300 - 200 N N 128.200 - 200 N HN 9.420 - 200 N CA 54.456 - 200 N HA 5.421 - 200 N CB 37.256 - 200 N C 175.700 - 201 G N 103.000 - 201 G HN 8.590 - 201 G CA 45.856 - 201 G HA2 3.160 - 201 G HA3 3.900 - 201 G C 172.800 - 202 R N 118.300 - 202 R HN 7.410 - 202 R CA 53.856 - 202 R HA 4.651 - 202 R CB 33.456 - 202 R C 174.700 - 203 F N 123.300 - 203 F HN 8.960 - 203 F CA 58.456 - 203 F HA 4.131 - 203 F CB 39.156 - 203 F C 175.500 - 204 S N 123.700 - 204 S HN 8.980 - 204 S CA 57.256 - 204 S HA 4.131 - 204 S CB 64.756 - 205 G CA 45.056 - 205 G C 171.100 - 206 F N 116.300 - 206 F HN 7.280 - 206 F CA 57.456 - 206 F HA 4.271 - 206 F CB 44.356 - 206 F C 175.800 - 207 I N 113.200 - 207 I HN 8.120 - 207 I CA 59.756 - 207 I HA 4.521 - 207 I CB 41.156 - 207 I C 174.800 - 208 D N 122.800 - 208 D HN 8.530 - 208 D CA 55.256 - 208 D CB 37.256 - 208 D C 176.500 - 209 C N 115.400 - 209 C HN 8.100 - 209 C CA 59.756 - 209 C HA 3.831 - 209 C CB 27.756 - 209 C C 175.400 - 210 G N 108.000 - 210 G HN 8.650 - 210 G CA 46.856 - 210 G HA2 3.140 - 210 G HA3 3.650 - 210 G C 172.100 - 211 R N 117.100 - 211 R HN 8.840 - 211 R CA 54.856 - 211 R HA 4.081 - 211 R CB 28.556 - 211 R C 173.800 - 212 L N 125.900 - 212 L HN 6.550 - 212 L CA 55.656 - 212 L CB 42.656 - 212 L C 175.500 - 213 G N 109.000 - 213 G HN 8.060 - 213 G CA 45.356 - 213 G C 172.300 - 214 V N 124.800 - 214 V HN 8.940 - 214 V CA 63.756 - 214 V HA 4.621 - 214 V CB 31.256 - 214 V C 174.800 - 215 A N 129.600 - 215 A HN 9.110 - 215 A CA 51.156 - 215 A HA 4.181 - 215 A CB 22.256 - 215 A C 175.600 - 216 D N 120.400 - 216 D HN 8.760 - 216 D CA 54.856 - 216 D CB 45.056 - 216 D C 178.700 - 217 R N 124.300 - 217 R HN 7.590 - 217 R CA 58.956 - 217 R CB 30.356 - 217 R C 179.100 - 218 Y N 121.900 - 218 Y HN 10.870 - 218 Y CA 62.856 - 218 Y CB 37.656 - 218 Y C 177.100 - 219 Q N 123.200 - 219 Q HN 8.350 - 219 Q CA 58.556 - 219 Q HA 3.711 - 219 Q CB 27.156 - 219 Q C 178.400 - 220 D N 114.800 - 220 D HN 6.750 - 220 D CA 55.056 - 220 D HA 5.171 - 220 D CB 41.256 - 220 D C 178.200 - 221 I N 118.400 - 221 I HN 7.980 - 221 I CA 63.656 - 221 I HA 4.561 - 221 I CB 35.756 - 221 I C 179.200 - 222 A N 122.000 - 222 A HN 9.680 - 222 A CA 55.856 - 222 A HA 4.011 - 222 A CB 21.456 - 222 A C 178.400 - 223 L N 119.600 - 223 L HN 6.300 - 223 L CA 58.456 - 223 L HA 4.081 - 223 L CB 39.856 - 223 L C 177.800 - 224 A N 123.400 - 224 A HN 8.370 - 224 A CA 55.656 - 224 A HA 4.051 - 224 A CB 18.256 - 224 A C 180.500 - 225 T N 104.300 - 225 T HN 7.650 - 225 T CA 65.456 - 225 T HA 3.641 - 225 T CB 68.956 - 225 T C 176.700 - 226 R N 123.900 - 226 R HN 6.630 - 226 R CA 59.756 - 226 R HA 3.931 - 226 R CB 30.256 - 226 R C 177.800 - 227 D N 120.200 - 227 D HN 7.930 - 227 D CA 58.256 - 227 D HA 4.521 - 227 D CB 43.556 - 227 D C 177.700 - 228 I N 116.600 - 228 I HN 8.370 - 228 I CA 66.156 - 228 I HA 4.361 - 228 I CB 38.656 - 229 A N 122.100 - 229 A HN 8.240 - 229 A CA 55.256 - 229 A CB 17.556 - 229 A C 179.800 - 230 E N 116.400 - 230 E HN 7.650 - 230 E CA 58.856 - 230 E HA 4.011 - 230 E CB 29.856 - 230 E C 178.400 - 231 E N 115.600 - 231 E HN 8.060 - 231 E CA 57.556 - 231 E HA 4.421 - 231 E CB 29.856 - 231 E C 178.000 - 232 L N 116.400 - 232 L HN 8.570 - 232 L CA 55.156 - 232 L HA 4.631 - 232 L CB 41.956 - 232 L C 177.500 - 233 G N 109.700 - 233 G HN 7.650 - 233 G CA 44.956 - 233 G HA2 3.950 - 233 G HA3 4.820 - 233 G C 176.400 - 234 G N 112.500 - 234 G HN 8.910 - 234 G CA 48.256 - 234 G HA2 4.020 - 234 G HA3 4.020 - 234 G C 176.500 - 235 E N 122.000 - 235 E HN 9.430 - 235 E CA 58.456 - 235 E HA 4.201 - 235 E CB 27.856 - 235 E C 179.100 - 236 W N 122.000 - 236 W HN 7.140 - 236 W CA 58.456 - 236 W HA 4.601 - 236 W CB 29.056 - 236 W C 178.300 - 237 A N 126.700 - 237 A HN 7.630 - 237 A CA 55.756 - 237 A HA 4.081 - 237 A CB 17.956 - 237 A C 179.200 - 238 D N 118.800 - 238 D HN 7.470 - 238 D CA 57.656 - 238 D HA 4.461 - 238 D CB 39.856 - 238 D C 179.300 - 239 R N 120.200 - 239 R HN 7.530 - 239 R CA 58.256 - 239 R HA 4.091 - 239 R CB 29.056 - 239 R C 178.300 - 240 F N 119.800 - 240 F HN 8.270 - 240 F CA 61.556 - 240 F HA 3.981 - 240 F CB 38.656 - 243 L CA 57.356 - 243 L CB 41.356 - 243 L C 179.600 - 244 Y N 120.200 - 244 Y HN 8.430 - 244 Y CA 61.356 - 244 Y HA 3.641 - 244 Y CB 38.456 - 244 Y C 175.300 - 245 G N 104.700 - 245 G HN 7.530 - 245 G CA 44.956 - 245 G HA2 3.480 - 245 G HA3 4.180 - 245 G C 174.600 - 246 I N 124.300 - 246 I HN 8.020 - 246 I CA 60.656 - 246 I HA 4.201 - 246 I CB 39.656 - 246 I C 173.800 - 247 A N 129.600 - 247 A HN 8.140 - 247 A CA 53.256 - 247 A HA 4.261 - 247 A CB 19.056 - 247 A C 177.800 - 248 A N 120.900 - 248 A HN 7.630 - 248 A CA 49.256 - 248 A HA 4.871 - 248 A CB 18.556 - 253 R CA 60.356 - 253 R CB 30.456 - 253 R C 178.800 - 254 I N 119.800 - 254 I HN 8.060 - 254 I CA 65.556 - 254 I HA 3.851 - 254 I CB 36.656 - 254 I C 177.400 - 255 A N 119.200 - 255 A HN 7.630 - 255 A CA 55.056 - 255 A HA 4.091 - 255 A CB 17.956 - 255 A C 181.000 - 256 F N 118.900 - 256 F HN 7.940 - 256 F CA 62.256 - 256 F HA 3.961 - 256 F CB 38.656 - 256 F C 176.200 - 257 Y N 115.100 - 257 Y HN 7.840 - 257 Y CA 63.856 - 257 Y HA 3.861 - 257 Y CB 37.956 - 257 Y C 179.800 - 258 R N 119.500 - 258 R HN 7.740 - 258 R CA 60.856 - 258 R CB 29.556 - 258 R C 177.900 - 259 L N 122.800 - 259 L HN 7.490 - 259 L CA 57.956 - 259 L HA 4.171 - 259 L CB 40.756 - 259 L C 179.100 - 260 L N 119.700 - 260 L HN 8.040 - 260 L CA 57.556 - 260 L CB 40.956 - 260 L C 178.100 - 261 D N 114.200 - 261 D HN 7.040 - 261 D CA 56.956 - 261 D HA 4.751 - 261 D CB 43.156 - 261 D C 177.900 - 262 E N 117.500 - 262 E HN 7.740 - 262 E CA 58.256 - 262 E HA 4.041 - 262 E CB 27.356 - -S2 -2 0.214970377605 I -3 0.307451623496 E -4 0.456830200336 Q -5 0.609682132515 D -6 0.592499076734 G -7 0.612767340506 L -8 0.653241612808 H -9 0.757230062303 A -11 0.885977313283 S -12 0.89870631601 P -13 0.898851907071 A -14 0.879331841478 A -15 0.87724572926 W -16 0.875875710023 V -17 0.878096381662 E -18 0.862881564856 R -19 0.848489935363 L -20 0.830394861255 F -21 0.812895180384 G -22 0.785098323077 Y -23 0.785484080459 D -24 0.799708310487 W -25 0.827075278192 A -26 0.812096050852 Q -27 0.725245670755 Q -35 0.854061693754 A -36 0.883539574953 V -37 0.904263714532 F -38 0.911847526461 R -39 0.905584743716 L -40 0.87009414016 S -41 0.799518265349 A -42 0.741422689646 Q -43 0.692131716757 G -44 0.694609551994 R -45 0.731515095485 P -46 0.803365344773 V -47 0.870107958754 L -48 0.899550715505 F -49 0.916898445248 V -50 0.913925362216 K -51 0.900042976297 T -52 0.848095319725 D -53 0.791371190126 L -54 0.717958022263 S -55 0.673259803368 G -56 0.666869887793 A -57 0.703488617644 L -60 0.877273560673 L -61 0.908240798193 Q -62 0.918131671945 D -63 0.910776550129 E -64 0.901583655821 A -65 0.893689478097 A -66 0.899735503732 R -67 0.908540055297 L -68 0.918172548613 S -69 0.909344015708 W -70 0.880839502318 L -71 0.845132167628 A -72 0.80410672608 T -73 0.766877123611 T -74 0.737786357753 G -75 0.749121159897 V -76 0.77860677054 P -77 0.803555829646 C -78 0.732184448675 A -79 0.667748346156 A -80 0.658028292719 V -81 0.730553542502 L -82 0.829367474916 D -83 0.880727761046 V -84 0.880735620744 V -85 0.853263791685 T -88 0.751258357795 G -89 0.800409296434 R -90 0.845317702645 D -91 0.890823725004 W -92 0.916158841529 L -93 0.916752613537 L -94 0.895185282046 L -95 0.851088461583 G -96 0.807730596983 E -97 0.791336194812 V -98 0.801366013932 P -99 0.833355366225 G -100 0.854547148023 Q -101 0.865719493591 D -102 0.856479839944 L -103 0.846826582084 L -104 0.820341534401 S -105 0.791091777388 S -106 0.718308443117 H -107 0.699755359844 L -108 0.725578675299 A -109 0.817321373848 P -110 0.888466912783 A -111 0.911076891613 E -112 0.91641998683 K -113 0.9068896398 V -114 0.897440395582 S -115 0.885780424893 I -116 0.890058549817 M -117 0.895300450642 A -118 0.900372507078 D -119 0.892910182378 A -120 0.890597895813 M -121 0.889829709393 R -122 0.883949059445 R -123 0.855299030851 L -124 0.806914599389 H -125 0.740957407001 T -126 0.694928528528 L -127 0.683947009234 D -128 0.691084468814 P -129 0.734348895581 A -130 0.76974903588 T -131 0.829893741857 C -132 0.840300574051 P -133 0.845569022145 F -134 0.839300825929 D -135 0.855266972985 H -136 0.872848150278 Q -137 0.893281599161 A -138 0.892466748717 K -139 0.886753718029 H -140 0.879039599869 R -141 0.879158628491 I -142 0.883172995698 E -143 0.888321299546 R -144 0.90131079864 A -145 0.912964222797 R -146 0.918848111396 T -147 0.907449522884 R -149 0.825721460005 E -150 0.760512779002 A -151 0.717623279204 G -152 0.700062563317 L -153 0.737776325872 V -154 0.799945506354 D -155 0.87144727471 Q -156 0.895224510164 D -157 0.868482012253 D -158 0.852931557681 L -159 0.846732735382 D -160 0.852213198992 E -161 0.825337991205 E -162 0.772385755798 H -163 0.727246203161 Q -164 0.669585508621 G -165 0.678846249221 L -166 0.720285240687 A -167 0.817317767033 P -168 0.867604341192 A -169 0.882751268589 E -170 0.890379669672 L -171 0.898543920309 F -172 0.899297908655 A -173 0.897039031361 R -174 0.890513456016 L -175 0.892058864584 K -176 0.892640885596 A -177 0.896617236122 R -178 0.889419143755 M -179 0.844895708938 P -180 0.785299866909 D -181 0.73064548072 G -182 0.7110317183 E -183 0.742603147582 D -184 0.801911080476 L -185 0.872560291306 V -186 0.908235396929 V -187 0.912930404462 T -188 0.904851405177 H -189 0.85913978504 G -190 0.838576134815 D -191 0.838779736971 A -192 0.865516065563 C -193 0.887424633958 L -194 0.881865787411 P -195 0.877089039161 N -196 0.871139561736 I -197 0.861438358053 M -198 0.855974356843 V -199 0.824855104777 E -200 0.827184861812 N -201 0.816287911029 G -202 0.830532852386 R -203 0.819004665223 F -204 0.821663497097 S -205 0.82723198482 G -206 0.840334220134 F -207 0.85274938934 I -208 0.85346425065 D -209 0.854765752578 C -210 0.856403169136 G -211 0.85251834368 R -212 0.846090869642 L -213 0.832873261665 G -214 0.841906634288 V -215 0.853771552165 A -216 0.880844073457 D -217 0.894446673987 R -218 0.907921394326 Y -219 0.906395620614 Q -220 0.905529089962 D -221 0.896954813555 I -222 0.889727770516 A -223 0.886883182066 L -224 0.891274123599 A -225 0.902985236385 T -226 0.907794350075 R -227 0.909410174865 D -228 0.901444492416 I -229 0.886667933707 A -230 0.859409990284 E -231 0.829901745108 E -232 0.818553577046 L -233 0.833201558539 G -234 0.854604543707 G -235 0.861509882413 E -236 0.860998233562 W -237 0.865521825506 A -238 0.882022666525 D -239 0.887425796104 R -240 0.89580343052 F -243 0.890775568278 L -244 0.868949625072 Y -245 0.816567321901 G -246 0.779316012027 I -247 0.758827770182 A -248 0.782951027013 A -253 0.889291838035 R -254 0.892523014638 I -255 0.905225628062 A -256 0.913932271746 F -257 0.920121308127 Y -258 0.89454937855 R -259 0.875970006749 L -260 0.865074315105 L -261 0.883071312247 D -262 0.892260741784 E - -pH -6.50 diff --git a/train_model/shifts/5738.tab b/train_model/shifts/5738.tab deleted file mode 100644 index 12b729f..0000000 --- a/train_model/shifts/5738.tab +++ /dev/null @@ -1,574 +0,0 @@ - -DATA SEQUENCE ASMTDQQAEA RAFLSEEMIA EFKAAFDMFD ADGGGDISTK ELGTVMRMLG -DATA SEQUENCE QNPTKCELDA IICEVDEDGS GTIDFEEFLV MMVRQMKEDA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 S CA 58.388 - 2 S HA 4.524 - 2 S CB 63.946 - 3 M N 122.323 - 3 M HN 8.474 - 3 M CA 56.022 - 3 M HA 4.628 - 3 M CB 33.908 - 3 M CG 31.826 - 4 T N 114.647 - 4 T HN 7.999 - 4 T CA 61.275 - 4 T HA 4.436 - 4 T CB 70.252 - 5 D N 121.787 - 5 D HN 8.690 - 5 D CA 57.307 - 5 D HA 4.447 - 5 D CB 40.206 - 6 Q N 119.582 - 6 Q HN 8.856 - 6 Q CA 59.042 - 6 Q HA 4.079 - 6 Q CB 29.260 - 6 Q CG 36.800 - 7 Q N 121.847 - 7 Q HN 7.812 - 7 Q CA 58.189 - 7 Q HA 3.913 - 7 Q CB 27.296 - 8 A N 123.250 - 8 A HN 8.485 - 8 A CA 54.939 - 8 A HA 4.143 - 8 A CB 18.043 - 9 E N 119.204 - 9 E HN 8.112 - 9 E CA 59.007 - 9 E HA 4.057 - 9 E CB 29.651 - 9 E CG 36.499 - 10 A N 123.341 - 10 A HN 7.895 - 10 A CA 55.532 - 10 A HA 4.085 - 10 A CB 18.238 - 11 R N 115.135 - 11 R HN 7.913 - 11 R CA 59.574 - 11 R HA 3.846 - 11 R CB 30.414 - 11 R CG 29.801 - 12 A N 118.951 - 12 A HN 7.696 - 12 A CA 53.750 - 12 A HA 4.224 - 12 A CB 18.439 - 13 F N 118.169 - 13 F HN 7.682 - 13 F CA 59.343 - 13 F HA 4.355 - 13 F CB 40.894 - 14 L N 117.716 - 14 L HN 7.322 - 14 L CA 53.639 - 14 L HA 4.491 - 14 L CB 45.313 - 14 L CG 26.492 - 15 S N 115.517 - 15 S HN 7.877 - 15 S CA 56.391 - 15 S HA 4.592 - 15 S CB 65.356 - 16 E N 121.721 - 16 E HN 9.058 - 16 E CA 60.157 - 16 E HA 3.994 - 16 E CB 29.381 - 16 E CG 36.601 - 17 E N 119.689 - 17 E HN 8.887 - 17 E CA 60.020 - 17 E HA 4.107 - 17 E CB 29.068 - 17 E CG 36.858 - 18 M N 120.069 - 18 M HN 7.774 - 18 M CA 58.255 - 18 M HA 4.126 - 18 M CB 33.119 - 18 M CG 33.123 - 19 I N 120.375 - 19 I HN 8.352 - 19 I CA 67.005 - 19 I HA 3.785 - 19 I CB 37.699 - 20 A N 120.804 - 20 A HN 7.875 - 20 A CA 55.333 - 20 A HA 4.225 - 20 A CB 17.834 - 21 E N 120.900 - 21 E HN 7.813 - 21 E CA 59.746 - 21 E HA 4.142 - 21 E CB 29.383 - 21 E CG 36.276 - 22 F N 119.025 - 22 F HN 8.764 - 22 F CA 60.139 - 22 F HA 4.863 - 22 F CB 37.977 - 23 K N 124.018 - 23 K HN 9.256 - 23 K CA 58.342 - 23 K HA 3.905 - 23 K CB 31.232 - 23 K CG 24.120 - 24 A N 121.286 - 24 A HN 7.661 - 24 A CA 54.951 - 24 A HA 4.210 - 24 A CB 17.743 - 25 A N 120.213 - 25 A HN 7.743 - 25 A CA 55.096 - 25 A HA 4.017 - 25 A CB 18.440 - 26 F N 120.499 - 26 F HN 9.030 - 26 F CA 62.332 - 26 F HA 3.170 - 26 F CB 39.756 - 27 D N 117.799 - 27 D HN 8.544 - 27 D CA 57.020 - 27 D HA 4.193 - 27 D CB 39.908 - 28 M N 117.764 - 28 M HN 7.350 - 28 M CA 57.977 - 28 M HA 4.067 - 28 M CB 32.226 - 28 M CG 32.131 - 29 F N 117.822 - 29 F HN 7.741 - 29 F CA 58.620 - 29 F HA 4.216 - 29 F CB 39.513 - 30 D N 118.458 - 30 D HN 7.938 - 30 D CA 52.243 - 30 D HA 4.466 - 30 D CB 38.703 - 31 A N 129.048 - 31 A HN 7.620 - 31 A CA 54.946 - 31 A HA 4.051 - 31 A CB 19.486 - 32 D N 113.024 - 32 D HN 8.142 - 32 D CA 52.775 - 32 D HA 4.603 - 32 D CB 39.840 - 33 G N 110.424 - 33 G HN 8.015 - 33 G CA 46.856 - 33 G HA2 3.828 - 34 G N 108.160 - 34 G HN 8.124 - 34 G CA 46.387 - 34 G HA3 4.093 - 34 G HA2 3.977 - 35 G N 112.504 - 35 G HN 10.700 - 35 G CA 45.056 - 35 G HA3 4.484 - 35 G HA2 3.660 - 36 D N 115.012 - 36 D HN 7.749 - 36 D CA 52.632 - 36 D HA 5.138 - 36 D CB 41.177 - 37 I N 124.626 - 37 I HN 9.596 - 37 I CA 60.070 - 37 I HA 4.939 - 37 I CB 39.576 - 38 S N 122.803 - 38 S HN 8.658 - 38 S CA 55.933 - 38 S HA 4.793 - 38 S CB 66.501 - 39 T N 114.597 - 39 T HN 9.168 - 39 T CA 67.309 - 39 T HA 3.770 - 39 T CB 68.174 - 40 K N 121.239 - 40 K HN 7.888 - 40 K CA 59.396 - 40 K HA 4.123 - 40 K CB 32.709 - 40 K CG 24.917 - 41 E N 121.106 - 41 E HN 7.722 - 41 E CA 58.813 - 41 E HA 4.105 - 41 E CB 29.729 - 41 E CG 37.542 - 42 L N 121.335 - 42 L HN 8.728 - 42 L CA 57.719 - 42 L HA 4.045 - 42 L CB 42.243 - 42 L CG 26.368 - 43 G N 106.324 - 43 G HN 8.655 - 43 G CA 48.184 - 43 G HA3 3.995 - 43 G HA2 3.560 - 44 T N 118.455 - 44 T HN 7.903 - 44 T CA 67.011 - 44 T HA 3.897 - 44 T CB 68.867 - 45 V N 121.484 - 45 V HN 7.355 - 45 V CA 66.509 - 45 V HA 3.481 - 45 V CB 31.477 - 46 M N 116.615 - 46 M HN 8.214 - 46 M CA 59.462 - 46 M HA 3.923 - 46 M CB 31.762 - 46 M CG 33.584 - 47 R N 119.024 - 47 R HN 8.264 - 47 R CA 59.169 - 47 R HA 4.725 - 47 R CB 30.126 - 47 R CG 28.827 - 48 M N 122.434 - 48 M HN 7.966 - 48 M CA 58.562 - 48 M HA 4.243 - 48 M CB 32.254 - 48 M CG 32.239 - 49 L N 117.233 - 49 L HN 7.487 - 49 L CA 54.579 - 49 L HA 4.371 - 49 L CB 41.697 - 49 L CG 26.382 - 50 G N 107.063 - 50 G HN 7.824 - 50 G CA 45.752 - 50 G HA3 4.234 - 50 G HA2 3.807 - 51 Q N 118.392 - 51 Q HN 8.032 - 51 Q CA 53.765 - 51 Q HA 4.486 - 51 Q CB 30.779 - 51 Q CG 33.870 - 52 N N 116.832 - 52 N HN 8.701 - 52 N CA 51.147 - 52 N HA 5.144 - 52 N CB 39.081 - 53 P CA 62.370 - 53 P HA 4.763 - 53 P CB 32.371 - 53 P CG 27.569 - 54 T N 112.987 - 54 T HN 8.617 - 54 T CA 60.219 - 54 T HA 4.453 - 54 T CB 71.331 - 55 K N 122.192 - 55 K HN 8.730 - 55 K CA 60.439 - 55 K HA 3.880 - 55 K CB 32.208 - 55 K CG 24.880 - 56 C N 115.007 - 56 C HN 8.158 - 56 C CA 58.734 - 56 C HA 4.215 - 56 C CB 34.532 - 57 E N 120.643 - 57 E HN 7.572 - 57 E CA 59.563 - 57 E HA 3.822 - 57 E CB 29.965 - 57 E CG 37.466 - 58 L N 119.509 - 58 L HN 7.997 - 58 L CA 57.916 - 58 L HA 3.943 - 58 L CB 42.236 - 58 L CG 26.764 - 59 D N 118.014 - 59 D HN 8.452 - 59 D CA 57.218 - 59 D HA 4.257 - 59 D CB 39.994 - 60 A N 122.432 - 60 A HN 7.459 - 60 A CA 55.085 - 60 A HA 3.868 - 60 A CB 18.053 - 61 I N 119.274 - 61 I HN 7.677 - 61 I CA 65.127 - 61 I HA 3.654 - 61 I CB 38.164 - 62 I N 117.580 - 62 I HN 7.614 - 62 I CA 65.236 - 62 I HA 3.388 - 62 I CB 37.358 - 63 C N 116.716 - 63 C HN 8.230 - 63 C CA 58.868 - 63 C HA 4.154 - 63 C CB 34.112 - 64 E N 115.399 - 64 E HN 7.384 - 64 E CA 59.063 - 64 E HA 4.038 - 64 E CB 30.431 - 64 E CG 36.380 - 65 V N 107.714 - 65 V HN 7.227 - 65 V CA 60.900 - 65 V HA 4.553 - 65 V CB 32.691 - 66 D N 121.646 - 66 D HN 7.644 - 66 D CA 53.637 - 66 D CB 40.871 - 67 E N 127.482 - 67 E HN 8.451 - 67 E CA 59.214 - 67 E HA 4.211 - 67 E CB 31.661 - 67 E CG 38.567 - 68 D N 114.885 - 68 D HN 8.015 - 68 D CA 52.447 - 68 D HA 4.741 - 68 D CB 40.288 - 69 G N 109.092 - 69 G HN 7.726 - 69 G CA 47.212 - 69 G HA3 3.899 - 69 G HA2 3.809 - 70 S N 117.010 - 70 S HN 8.557 - 70 S CA 60.075 - 70 S HA 4.220 - 70 S CB 64.898 - 71 G N 116.699 - 71 G HN 10.986 - 71 G CA 45.797 - 71 G HA3 4.132 - 71 G HA2 3.408 - 72 T N 107.763 - 72 T HN 7.666 - 72 T CA 57.916 - 72 T HA 4.884 - 72 T CB 73.463 - 73 I N 124.924 - 73 I HN 9.129 - 73 I CA 60.416 - 73 I HA 5.047 - 73 I CB 40.571 - 74 D N 130.710 - 74 D HN 9.538 - 74 D CA 53.162 - 74 D HA 5.276 - 74 D CB 41.270 - 75 F N 118.403 - 75 F HN 8.776 - 75 F CA 61.354 - 75 F HA 3.533 - 75 F CB 38.468 - 76 E N 116.230 - 76 E HN 7.758 - 76 E CA 58.853 - 76 E HA 3.767 - 76 E CB 28.081 - 76 E CG 35.837 - 77 E N 119.333 - 77 E HN 8.214 - 77 E CA 57.955 - 77 E HA 4.139 - 77 E CB 29.668 - 77 E CG 36.717 - 78 F N 122.046 - 78 F HN 8.737 - 78 F CA 61.318 - 78 F HA 3.945 - 78 F CB 39.928 - 79 L N 118.597 - 79 L HN 8.036 - 79 L CA 58.091 - 79 L HA 3.393 - 79 L CB 40.951 - 79 L CG 25.239 - 80 V N 119.013 - 80 V HN 7.366 - 80 V CA 67.205 - 80 V HA 3.227 - 80 V CB 31.142 - 81 M N 119.285 - 81 M HN 7.804 - 81 M CA 59.037 - 81 M HA 3.687 - 81 M CB 33.404 - 81 M CG 31.624 - 82 M N 116.413 - 82 M HN 7.790 - 82 M CA 56.345 - 82 M HA 4.046 - 82 M CB 32.986 - 83 V N 120.797 - 83 V HN 8.451 - 83 V CA 66.849 - 83 V HA 3.557 - 83 V CB 31.459 - 84 R N 119.191 - 84 R HN 8.034 - 84 R CA 59.570 - 84 R HA 3.835 - 84 R CB 30.173 - 84 R CG 27.652 - 85 Q N 115.231 - 85 Q HN 7.279 - 85 Q CA 56.554 - 85 Q HA 4.153 - 85 Q CB 28.237 - 85 Q CG 35.294 - 86 M N 118.692 - 86 M HN 7.926 - 86 M CA 58.033 - 86 M HA 4.280 - 86 M CB 34.540 - 86 M CG 32.645 - 87 K N 118.564 - 87 K HN 7.809 - 87 K CA 57.469 - 87 K HA 4.147 - 87 K CB 33.279 - 87 K CG 25.342 - 88 E N 120.907 - 88 E HN 7.947 - 88 E CA 57.194 - 88 E HA 4.215 - 88 E CB 30.175 - 88 E CG 36.262 - 89 D N 121.118 - 89 D HN 8.116 - 89 D CA 54.420 - 89 D HA 4.638 - 89 D CB 41.319 - 90 A N 129.314 - 90 A HN 7.650 - 90 A CA 54.035 - 90 A HA 4.105 - 90 A CB 20.297 - -S2 -2 0.28294033621 S -3 0.385462736631 M -4 0.558284448473 T -5 0.806127218798 D -6 0.843239331966 Q -7 0.849837739168 Q -8 0.840121135172 A -9 0.851406179158 E -10 0.856267167967 A -11 0.853603011681 R -12 0.833858166539 A -13 0.823631334852 F -14 0.834748557445 L -15 0.854983149628 S -16 0.87393153004 E -17 0.882490752218 E -18 0.887774177326 M -19 0.893264548638 I -20 0.882743348207 A -21 0.869860155993 E -22 0.848608568038 F -23 0.838039679723 K -24 0.853900420455 A -25 0.883276658685 A -26 0.914931484442 F -27 0.901200536811 D -28 0.853458189408 M -29 0.806593478998 F -30 0.771298853839 D -31 0.764255975841 A -32 0.735961756472 D -33 0.744847121684 G -34 0.754178224579 G -35 0.811838218617 G -36 0.8412714946 D -37 0.88060502643 I -38 0.89239364079 S -39 0.900518321366 T -40 0.876518877183 K -41 0.857912873424 E -42 0.85694259139 L -43 0.878997585974 G -44 0.908805851508 T -45 0.916078510586 V -46 0.910714907746 M -47 0.877916271446 R -48 0.828889592687 M -49 0.781523177502 L -50 0.741212526817 G -51 0.736375514073 Q -52 0.729417628946 N -53 0.768558305191 P -54 0.797515725593 T -55 0.855282623104 K -56 0.869618985738 C -57 0.889342644612 E -58 0.889020930144 L -59 0.895196579866 D -60 0.897102529073 A -61 0.903227892041 I -62 0.908959342327 I -63 0.904489647183 C -64 0.897091579727 E -65 0.883719570794 V -66 0.854087106383 D -67 0.829191559853 E -68 0.790242852213 D -69 0.790627720178 G -70 0.811853001089 S -71 0.861919981701 G -72 0.896118566533 T -73 0.906630623203 I -74 0.911397481769 D -75 0.907557190777 F -76 0.896387979356 E -77 0.888557928202 E -78 0.897275445061 F -79 0.914965289743 L -80 0.922184449905 V -81 0.914388309946 M -82 0.90199445912 M -83 0.893990025506 V -84 0.879076824671 R -85 0.841308089686 Q -86 0.80073561837 M -87 0.758836279582 K -88 0.734252128593 E -89 0.708813409678 D -90 0.699396044116 A - -pH -6.50 diff --git a/train_model/shifts/5741.tab b/train_model/shifts/5741.tab deleted file mode 100644 index c75e5d8..0000000 --- a/train_model/shifts/5741.tab +++ /dev/null @@ -1,788 +0,0 @@ - -DATA SEQUENCE MISLIAALAV DRVIGMENAM PWNLPADLAW FKRNTLDKPV IMGRHTWESI -DATA SEQUENCE GRPLPGRKNI ILSSQPGTDD RVTWVKSVDE AIAACGDVPE IMVIGGGRVY -DATA SEQUENCE EQFLPKAQKL YLTHIDAEVE GDTHFPDYEP DDWESVFSEF HDADAQNSHS -DATA SEQUENCE YCFEILERR - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M CA 55.180 - 1 M CB 32.710 - 1 M HA 4.339 - 2 I CA 61.690 - 2 I HN 9.500 - 2 I CB 39.180 - 2 I HA 4.719 - 2 I N 124.600 - 3 S CA 55.620 - 3 S HN 9.510 - 3 S CB 65.690 - 3 S HA 6.079 - 3 S N 125.750 - 4 L CA 53.540 - 4 L HN 8.620 - 4 L CB 43.490 - 4 L HA 5.629 - 4 L N 121.880 - 5 I CA 57.850 - 5 I HN 8.680 - 5 I CB 43.010 - 5 I HA 6.129 - 5 I N 120.160 - 6 A CA 52.750 - 6 A HN 8.620 - 6 A CB 25.240 - 6 A HA 4.819 - 6 A N 126.540 - 7 A CA 50.380 - 7 A HN 7.920 - 7 A CB 19.850 - 7 A HA 4.869 - 7 A N 122.070 - 8 L CA 53.320 - 8 L HN 9.020 - 8 L CB 45.260 - 8 L HA 4.799 - 8 L N 122.350 - 9 A CA 49.930 - 9 A HN 8.860 - 9 A CB 19.590 - 9 A HA 5.079 - 9 A N 125.150 - 12 R CA 57.510 - 12 R HN 8.570 - 12 R CB 27.400 - 12 R HA 3.829 - 12 R N 107.810 - 13 V CA 64.870 - 13 V HN 6.970 - 13 V CB 32.610 - 13 V HA 3.899 - 13 V N 120.700 - 22 W CA 54.810 - 22 W HN 6.430 - 22 W CB 29.570 - 22 W HA 5.009 - 22 W N 114.260 - 23 N CA 53.380 - 23 N HN 9.520 - 23 N CB 40.500 - 23 N HA 4.939 - 23 N N 118.900 - 24 L CA 50.650 - 24 L HN 9.370 - 24 L CB 44.550 - 24 L HA 5.499 - 24 L N 123.030 - 25 P CA 65.440 - 25 P CB 30.970 - 25 P HA 4.359 - 26 A CA 55.170 - 26 A HN 9.110 - 26 A CB 19.180 - 26 A HA 4.299 - 26 A N 119.600 - 27 D CA 56.640 - 27 D HN 7.550 - 27 D CB 43.770 - 27 D HA 4.979 - 27 D N 118.720 - 28 L CA 57.550 - 28 L HN 7.710 - 28 L CB 40.650 - 28 L HA 4.119 - 28 L N 121.200 - 29 A CA 54.930 - 29 A HN 8.090 - 29 A CB 17.620 - 29 A HA 4.209 - 29 A N 120.470 - 30 W CA 60.230 - 30 W HN 7.650 - 30 W CB 29.030 - 30 W HA 4.159 - 30 W N 123.940 - 31 F CA 61.500 - 31 F HN 9.180 - 31 F CB 38.170 - 31 F HA 3.689 - 31 F N 123.300 - 32 K CA 60.350 - 32 K HN 8.800 - 32 K CB 32.420 - 32 K HA 3.549 - 32 K N 123.470 - 33 R CA 59.020 - 33 R HN 8.370 - 33 R CB 29.570 - 33 R HA 3.859 - 33 R N 117.320 - 34 N CA 54.550 - 34 N HN 7.250 - 34 N CB 38.840 - 34 N HA 4.229 - 34 N N 111.270 - 35 T CA 61.820 - 35 T HN 7.200 - 35 T CB 70.340 - 35 T HA 3.999 - 35 T N 107.220 - 36 L CA 56.870 - 36 L HN 7.660 - 36 L CB 42.020 - 36 L HA 3.499 - 36 L N 121.830 - 37 D CA 54.950 - 37 D HN 8.000 - 37 D CB 37.280 - 37 D HA 4.469 - 37 D N 113.290 - 38 K CA 53.880 - 38 K HN 7.920 - 38 K CB 33.790 - 38 K HA 4.849 - 38 K N 119.410 - 39 P CA 62.180 - 39 P CB 32.070 - 39 P HA 5.129 - 40 V CA 56.790 - 40 V HN 8.790 - 40 V CB 34.070 - 40 V HA 5.549 - 40 V N 113.850 - 41 I CA 59.530 - 41 I HN 8.610 - 41 I CB 40.110 - 41 I HA 4.899 - 41 I N 121.820 - 42 M CA 52.150 - 42 M HN 9.030 - 42 M CB 39.900 - 42 M HA 5.789 - 42 M N 123.770 - 43 G CA 44.380 - 43 G HN 9.350 - 43 G HA3 4.399 - 43 G N 105.830 - 44 R CA 60.840 - 44 R HN 7.620 - 44 R CB 30.470 - 44 R HA 4.099 - 44 R N 118.790 - 45 H CA 59.050 - 45 H HN 7.620 - 45 H CB 27.720 - 45 H N 113.970 - 46 T CA 68.400 - 46 T HN 8.390 - 46 T CB 68.400 - 46 T HA 4.079 - 46 T N 121.580 - 47 W CA 59.670 - 47 W HN 8.210 - 47 W CB 29.880 - 47 W HA 4.699 - 47 W N 123.010 - 48 E CA 58.830 - 48 E HN 8.290 - 48 E CB 28.740 - 48 E HA 3.539 - 48 E N 117.690 - 49 S CA 60.560 - 49 S HN 7.850 - 49 S CB 63.680 - 49 S HA 4.299 - 49 S N 114.300 - 50 I CA 65.220 - 50 I HN 7.960 - 50 I CB 38.400 - 50 I HA 3.669 - 50 I N 122.820 - 52 R CA 52.980 - 52 R HN 6.920 - 52 R CB 28.670 - 52 R HA 4.519 - 52 R N 116.240 - 53 P CA 61.630 - 53 P CB 31.200 - 53 P HA 4.389 - 54 L CA 51.980 - 54 L HN 9.480 - 54 L CB 40.300 - 54 L HA 4.529 - 54 L N 126.160 - 56 G CA 46.570 - 56 G HA2 3.839 - 56 G HA3 3.999 - 57 R CA 54.440 - 57 R HN 7.320 - 57 R CB 35.900 - 57 R HA 4.489 - 57 R N 118.170 - 58 K CA 55.990 - 58 K HN 7.470 - 58 K CB 32.210 - 58 K HA 4.499 - 58 K N 123.360 - 59 N CA 53.460 - 59 N HN 9.120 - 59 N CB 40.810 - 59 N HA 4.829 - 59 N N 126.250 - 60 I CA 59.950 - 60 I HN 8.860 - 60 I CB 39.010 - 60 I HA 4.469 - 60 I N 126.620 - 61 I CA 57.980 - 61 I HN 8.830 - 61 I CB 37.250 - 61 I HA 4.569 - 61 I N 127.310 - 62 L CA 53.400 - 62 L HN 8.380 - 62 L CB 42.930 - 62 L HA 4.459 - 62 L N 125.920 - 63 S CA 58.680 - 63 S HN 8.680 - 63 S CB 64.790 - 63 S HA 5.349 - 63 S N 115.040 - 64 S CA 60.400 - 64 S HN 10.230 - 64 S CB 64.100 - 64 S HA 4.779 - 64 S N 122.610 - 67 G CA 42.440 - 67 G HN 7.390 - 67 G HA2 1.879 - 67 G HA3 2.289 - 67 G N 108.500 - 68 T CA 60.410 - 68 T HN 6.250 - 68 T CB 69.140 - 68 T HA 4.309 - 68 T N 106.210 - 69 D CA 54.940 - 69 D HN 7.390 - 69 D CB 43.830 - 69 D HA 4.879 - 69 D N 120.400 - 70 D CA 54.880 - 70 D HN 8.880 - 70 D CB 40.260 - 70 D HA 4.919 - 70 D N 126.430 - 71 R CA 57.280 - 71 R HN 8.920 - 71 R CB 31.560 - 71 R HA 4.309 - 71 R N 118.160 - 72 V CA 58.170 - 72 V HN 7.260 - 72 V CB 33.080 - 72 V HA 4.639 - 72 V N 108.060 - 73 T CA 62.710 - 73 T HN 7.940 - 73 T CB 70.340 - 73 T HA 4.449 - 73 T N 117.030 - 74 W CA 56.090 - 74 W HN 8.790 - 74 W CB 29.040 - 74 W HA 5.129 - 74 W N 128.750 - 75 V CA 58.840 - 75 V HN 9.240 - 75 V CB 35.500 - 75 V HA 4.939 - 75 V N 116.430 - 76 K CA 55.430 - 76 K HN 8.350 - 76 K CB 34.050 - 76 K HA 5.149 - 76 K N 115.850 - 77 S CA 56.850 - 77 S HN 7.290 - 77 S CB 66.440 - 77 S HA 4.979 - 77 S N 108.720 - 78 V CA 67.140 - 78 V HN 8.970 - 78 V CB 31.370 - 78 V HA 3.499 - 78 V N 122.410 - 79 D CA 57.500 - 79 D HN 8.480 - 79 D CB 39.840 - 79 D HA 4.439 - 79 D N 117.900 - 80 E CA 59.070 - 80 E HN 8.020 - 80 E CB 30.710 - 80 E HA 4.099 - 80 E N 120.540 - 81 A CA 55.400 - 81 A HN 8.270 - 81 A CB 17.880 - 81 A HA 3.989 - 81 A N 122.440 - 82 I CA 65.360 - 82 I HN 8.070 - 82 I CB 38.310 - 82 I HA 3.749 - 82 I N 115.890 - 83 A CA 55.180 - 83 A HN 8.200 - 83 A CB 17.860 - 83 A HA 4.199 - 83 A N 123.900 - 84 A CA 53.600 - 84 A HN 8.120 - 84 A CB 17.980 - 84 A HA 4.219 - 84 A N 119.240 - 85 C CA 61.890 - 85 C HN 7.490 - 85 C CB 27.850 - 85 C HA 4.049 - 85 C N 114.380 - 86 G CA 45.120 - 86 G HN 7.300 - 86 G HA2 3.889 - 86 G HA3 4.029 - 86 G N 103.040 - 88 V CA 58.130 - 88 V HN 7.290 - 88 V CB 31.820 - 88 V HA 4.849 - 88 V N 114.300 - 89 P CA 64.750 - 89 P CB 32.020 - 89 P HA 4.449 - 90 E CA 55.750 - 90 E HN 7.830 - 90 E CB 32.630 - 90 E HA 5.029 - 90 E N 116.880 - 91 I CA 60.980 - 91 I HN 8.830 - 91 I CB 41.150 - 91 I HA 3.989 - 91 I N 129.940 - 92 M CA 51.640 - 92 M HN 8.040 - 92 M CB 30.240 - 92 M HA 5.339 - 92 M N 121.700 - 93 V CA 61.980 - 93 V HN 9.280 - 93 V CB 31.730 - 93 V HA 4.509 - 93 V N 124.420 - 94 I CA 60.790 - 94 I HN 8.790 - 94 I CB 39.050 - 94 I HA 5.639 - 94 I N 118.130 - 95 G CA 40.860 - 95 G HN 6.260 - 95 G HA2 2.279 - 95 G HA3 4.399 - 95 G N 104.970 - 96 G CA 46.190 - 96 G HN 8.250 - 96 G HA2 3.889 - 96 G HA3 4.439 - 96 G N 112.770 - 97 G CA 49.000 - 98 R CA 58.540 - 98 R CB 29.880 - 98 R HA 4.419 - 99 V CA 68.170 - 99 V HN 7.460 - 99 V CB 31.380 - 99 V N 122.670 - 100 Y CA 60.320 - 100 Y HN 9.740 - 100 Y CB 37.630 - 100 Y HA 4.459 - 100 Y N 119.820 - 101 E CA 59.950 - 101 E HN 8.210 - 101 E CB 29.650 - 101 E HA 3.879 - 101 E N 115.800 - 102 Q CA 57.940 - 102 Q HN 7.440 - 102 Q CB 32.620 - 102 Q N 114.330 - 103 F CA 60.330 - 103 F HN 8.110 - 103 F CB 41.340 - 103 F HA 4.519 - 103 F N 113.130 - 104 L CA 60.550 - 104 L HN 8.430 - 104 L CB 38.530 - 104 L HA 4.439 - 104 L N 123.350 - 105 P CA 65.290 - 105 P CB 31.270 - 105 P HA 4.669 - 106 K CA 55.060 - 106 K HN 7.510 - 106 K CB 34.330 - 106 K HA 4.499 - 106 K N 112.730 - 107 A CA 52.390 - 107 A HN 8.060 - 107 A CB 21.180 - 107 A HA 4.719 - 107 A N 122.350 - 108 Q CA 55.470 - 108 Q HN 9.320 - 108 Q CB 31.470 - 108 Q HA 4.689 - 108 Q N 117.910 - 109 K CA 56.060 - 109 K HN 7.870 - 109 K CB 36.940 - 109 K HA 5.819 - 109 K N 120.550 - 110 L CA 52.790 - 110 L HN 9.090 - 110 L CB 44.500 - 110 L HA 5.249 - 110 L N 121.900 - 111 Y CA 55.810 - 111 Y HN 9.510 - 111 Y CB 38.580 - 111 Y N 121.890 - 112 L CA 52.800 - 112 L HN 9.710 - 112 L CB 44.610 - 112 L HA 5.319 - 112 L N 123.030 - 113 T CA 59.950 - 113 T HN 8.170 - 113 T CB 69.010 - 113 T HA 3.999 - 113 T N 117.580 - 114 H CA 54.460 - 114 H HN 9.230 - 114 H CB 30.040 - 114 H HA 4.969 - 114 H N 126.310 - 115 I CA 60.940 - 115 I HN 9.220 - 115 I CB 39.330 - 115 I HA 4.089 - 115 I N 127.780 - 116 D CA 53.530 - 116 D HN 8.290 - 116 D CB 38.480 - 116 D HA 4.819 - 116 D N 129.320 - 117 A CA 50.920 - 117 A HN 8.140 - 117 A CB 21.680 - 117 A HA 4.719 - 117 A N 124.890 - 123 T CA 61.820 - 123 T HN 8.140 - 123 T CB 69.680 - 123 T HA 4.689 - 123 T N 116.170 - 124 H CA 54.270 - 124 H HN 8.940 - 124 H CB 31.800 - 124 H HA 5.629 - 124 H N 121.500 - 125 F CA 56.930 - 125 F HN 9.250 - 125 F CB 41.260 - 125 F HA 4.579 - 125 F N 124.930 - 126 P CA 62.530 - 126 P CB 31.830 - 126 P HA 4.399 - 129 E CA 53.290 - 129 E HN 8.960 - 129 E CB 29.630 - 129 E HA 4.729 - 129 E N 123.730 - 130 P CA 65.630 - 130 P CB 32.020 - 130 P HA 4.499 - 131 D CA 56.070 - 131 D HN 8.940 - 131 D CB 40.040 - 131 D HA 4.669 - 131 D N 114.340 - 132 D CA 54.860 - 132 D HN 8.180 - 132 D CB 41.770 - 132 D HA 4.719 - 132 D N 117.560 - 133 W CA 55.970 - 133 W HN 7.760 - 133 W CB 33.490 - 133 W HA 4.949 - 133 W N 119.350 - 134 E CA 54.250 - 134 E HN 9.570 - 134 E CB 32.440 - 134 E N 122.880 - 136 V CA 61.230 - 136 V HN 9.060 - 136 V CB 32.450 - 136 V HA 4.759 - 136 V N 121.820 - 137 F CA 58.180 - 137 F HN 7.950 - 137 F CB 42.690 - 137 F HA 4.839 - 137 F N 123.230 - 138 S CA 56.830 - 138 S HN 7.620 - 138 S CB 64.680 - 138 S HA 5.319 - 138 S N 119.530 - 139 E CA 56.040 - 139 E HN 8.730 - 139 E CB 34.880 - 139 E HA 4.319 - 139 E N 125.170 - 140 F CA 58.340 - 140 F HN 8.680 - 140 F CB 40.440 - 140 F HA 4.369 - 140 F N 128.760 - 141 H CA 54.000 - 141 H HN 8.090 - 141 H CB 31.200 - 141 H HA 4.219 - 141 H N 122.870 - 142 D CA 52.990 - 142 D HN 8.090 - 142 D CB 42.300 - 142 D HA 4.609 - 142 D N 120.470 - 143 A CA 52.740 - 143 A HN 8.130 - 143 A CB 18.710 - 143 A HA 3.999 - 143 A N 122.620 - 144 D CA 52.860 - 144 D HN 9.180 - 144 D CB 41.150 - 144 D HA 4.739 - 144 D N 121.120 - 146 Q CA 56.480 - 146 Q HN 8.170 - 146 Q CB 31.170 - 146 Q HA 4.529 - 146 Q N 113.180 - 147 N CA 52.780 - 147 N HN 8.390 - 147 N CB 41.230 - 147 N HA 5.729 - 147 N N 119.250 - 148 S CA 61.930 - 148 S HN 8.870 - 148 S CB 63.900 - 148 S HA 4.199 - 148 S N 117.400 - 149 H CA 55.590 - 149 H HN 7.270 - 149 H CB 35.520 - 149 H HA 4.889 - 149 H N 119.460 - 150 S CA 58.510 - 150 S HN 8.640 - 150 S CB 63.970 - 150 S HA 4.479 - 150 S N 112.670 - 151 Y CA 54.660 - 151 Y HN 7.740 - 151 Y CB 38.970 - 151 Y HA 5.319 - 151 Y N 114.980 - 152 C CA 54.870 - 152 C HN 8.340 - 152 C CB 30.000 - 152 C HA 5.049 - 152 C N 118.570 - 153 F CA 55.110 - 153 F HN 8.460 - 153 F CB 40.280 - 153 F HA 5.199 - 153 F N 128.010 - 154 E CA 54.770 - 154 E HN 9.860 - 154 E CB 34.480 - 154 E HA 5.589 - 154 E N 123.950 - 155 I CA 59.820 - 155 I HN 8.770 - 155 I CB 40.390 - 155 I HA 5.429 - 155 I N 123.970 - 156 L CA 53.360 - 156 L HN 9.290 - 156 L CB 45.510 - 156 L HA 5.809 - 156 L N 125.990 - 157 E CA 54.420 - 157 E HN 9.370 - 157 E CB 33.480 - 157 E HA 5.489 - 157 E N 119.670 - 158 R CA 57.100 - 158 R HN 8.240 - 158 R CB 30.480 - 158 R HA 3.509 - 158 R N 126.710 - -S2 -1 0.826823045557 M -2 0.858256961529 I -3 0.926660573744 S -4 0.941492527803 L -5 0.94090439846 I -6 0.912853940968 A -7 0.897940507338 A -8 0.888882094923 L -9 0.89967126106 A -12 0.883271092879 R -13 0.853703642159 V -22 0.903419174235 W -23 0.892687484063 N -24 0.89309001051 L -25 0.876892461823 P -26 0.869193497002 A -27 0.859365306827 D -28 0.853794246484 L -29 0.863484915724 A -30 0.879493248282 W -31 0.903040970568 F -32 0.906877178814 K -33 0.893672460052 R -34 0.880076157036 N -35 0.86638864965 T -36 0.863257263785 L -37 0.858643134742 D -38 0.879740898787 K -39 0.904427440878 P -40 0.938002932534 V -41 0.936507853771 I -42 0.931470867256 M -43 0.911154440683 G -44 0.911565209423 R -45 0.905242938105 H -46 0.91012313076 T -47 0.875955187994 W -48 0.866627192138 E -49 0.847470781449 S -50 0.861428544299 I -52 0.832751030657 R -53 0.8116053366 P -54 0.803132722015 L -56 0.804858634717 G -57 0.790672223916 R -58 0.773928462276 K -59 0.792831043749 N -60 0.825253052164 I -61 0.854490172317 I -62 0.845752445042 L -63 0.858328172467 S -64 0.883012399687 S -67 0.941534776577 G -68 0.901332595993 T -69 0.852867000975 D -70 0.838183835592 D -71 0.842377384917 R -72 0.871064357731 V -73 0.873884374248 T -74 0.896673790589 W -75 0.911989432947 V -76 0.922188345784 K -77 0.921243656338 S -78 0.913858778408 V -79 0.902152379126 D -80 0.886900027391 E -81 0.875887324483 A -82 0.863974735001 I -83 0.856820299887 A -84 0.835864426196 A -85 0.833000608869 C -86 0.82945268834 G -88 0.852920433462 V -89 0.846617228127 P -90 0.859436167824 E -91 0.865728271511 I -92 0.898096760549 M -93 0.908955855925 V -94 0.921009389605 I -95 0.921429374111 G -96 0.891515537111 G -97 0.881544121452 G -98 0.867909775323 R -99 0.886949738604 V -100 0.885679743329 Y -101 0.890837395957 E -102 0.891449976083 Q -103 0.89623628482 F -104 0.898938354782 L -105 0.877433464309 P -106 0.852026074524 K -107 0.844935697433 A -108 0.866996314748 Q -109 0.903227722438 K -110 0.922265351219 L -111 0.923058631627 Y -112 0.908616194048 L -113 0.865760144962 T -114 0.810697113608 H -115 0.776322571039 I -116 0.779326820614 D -117 0.813732172485 A -123 0.7913907519 T -124 0.818817176693 H -125 0.789080463769 F -126 0.755436997726 P -129 0.760586578173 E -130 0.792470330275 P -131 0.823588222902 D -132 0.835065060629 D -133 0.849289845342 W -134 0.857201624205 E -136 0.847240689037 V -137 0.831012820032 F -138 0.831623157274 S -139 0.805404537051 E -140 0.78674717562 F -141 0.764007383832 H -142 0.712385135062 D -143 0.678190561903 A -144 0.654001796026 D -146 0.759135749674 Q -147 0.820620622215 N -148 0.808177825443 S -149 0.81048342454 H -150 0.824928576259 S -151 0.884518403184 Y -152 0.913251614181 C -153 0.927526185569 F -154 0.932792925392 E -155 0.936733506137 I -156 0.934183561571 L -157 0.922951299422 E -158 0.91568754977 R - -pH -6.80 diff --git a/train_model/shifts/5742.tab b/train_model/shifts/5742.tab deleted file mode 100644 index eb32c6e..0000000 --- a/train_model/shifts/5742.tab +++ /dev/null @@ -1,951 +0,0 @@ -REMARK 3 L N 124.553 57.217 29.733 -REMARK 3 L HN 8.494 57.217 29.733 -REMARK 3 L CA 54.591 57.217 29.733 -REMARK 3 L HA 4.436 57.217 29.733 -REMARK 3 L CB 41.778 57.217 29.733 -REMARK 4 E N 121.909 55.330 29.733 -REMARK 4 E HN 8.194 55.330 29.733 -REMARK 4 E HA 4.371 55.330 29.733 -REMARK 5 I N 123.066 52.163 29.733 -REMARK 5 I HN 7.877 52.163 29.733 -REMARK 5 I CA 60.529 52.163 29.733 -REMARK 5 I HA 4.033 52.163 29.733 -REMARK 6 K N 129.676 49.947 29.733 -REMARK 6 K HN 8.505 49.947 29.733 -REMARK 6 K HA 4.223 49.947 29.733 -REMARK 45 C N 125.379 53.130 29.733 -REMARK 45 C HN 6.312 53.130 29.733 -REMARK 45 C CA 61.154 53.130 29.733 -REMARK 45 C HA 3.788 53.130 29.733 -REMARK 45 C CB 29.590 53.130 29.733 -REMARK 46 E N 127.362 59.330 29.733 -REMARK 46 E HN 8.577 59.330 29.733 -REMARK 46 E CA 56.779 59.330 29.733 -REMARK 46 E HA 4.650 59.330 29.733 -REMARK 46 E CB 31.153 59.330 29.733 -REMARK 46 E CG 34.093 59.330 29.733 -REMARK 47 T HN 9.630 61.003 29.733 -REMARK 47 T CA 61.779 61.003 29.733 -REMARK 47 T HA 4.651 61.003 29.733 -REMARK 47 T CB 70.529 61.003 29.733 -REMARK 48 I N 122.901 58.310 29.733 -REMARK 48 I HN 8.522 58.310 29.733 -REMARK 48 I CA 63.029 58.310 29.733 -REMARK 48 I HA 4.331 58.310 29.733 -REMARK 48 I CB 39.278 58.310 29.733 -REMARK 49 C N 128.354 52.200 29.733 -REMARK 49 C HN 10.304 52.200 29.733 -REMARK 127 P HA 4.342 47.613 29.733 -REMARK 128 E N 122.735 59.023 29.733 -REMARK 128 E HN 8.419 59.023 29.733 -REMARK 128 E HA 4.180 59.023 29.733 -REMARK 129 G N 112.159 67.233 29.733 -REMARK 129 G HN 8.571 67.233 29.733 -REMARK 129 G CA 45.528 67.233 29.733 -REMARK 129 G HA2 4.016 67.233 29.733 -REMARK 129 G HA3 3.705 67.233 29.733 -REMARK 130 E HA 4.571 72.680 29.733 -REMARK 131 D N 118.439 75.407 29.733 -REMARK 131 D HN 8.243 75.407 29.733 -REMARK 131 D HA 4.668 75.407 29.733 -REMARK 132 Q N 118.604 75.330 29.733 -REMARK 132 Q HN 7.773 75.330 29.733 -REMARK 132 Q CA 55.216 75.330 29.733 -REMARK 132 Q HA 4.405 75.330 29.733 -REMARK 132 Q CB 29.277 75.330 29.733 -REMARK 132 Q CG 31.593 75.330 29.733 -REMARK 133 V HA 3.914 72.863 29.733 -REMARK 134 I N 128.354 68.580 29.733 -REMARK 134 I HN 8.568 68.580 29.733 -REMARK 134 I HA 4.216 68.580 29.733 -REMARK 135 H HA 4.148 61.177 29.733 -REMARK 136 Q N 122.570 49.797 29.733 -REMARK 136 Q HN 8.187 49.797 29.733 -REMARK 172 T N 112.655 52.070 29.733 -REMARK 172 T HN 7.632 52.070 29.733 -REMARK 172 T CA 63.029 52.070 29.733 -REMARK 172 T HA 4.414 52.070 29.733 -REMARK 172 T CB 69.592 52.070 29.733 -REMARK 173 L N 122.219 55.547 29.733 -REMARK 173 L HN 7.532 55.547 29.733 -REMARK 173 L HA 4.413 55.547 29.733 -REMARK 173 L CB 41.778 55.547 29.733 -REMARK 174 K N 125.214 55.767 29.733 -REMARK 174 K HN 7.217 55.767 29.733 -REMARK 174 K HA 3.916 55.767 29.733 - -DATA SEQUENCE HMLEIKDPLN YEVEPFTFQN QDGKNVSLES LKGEVWLADF IFTNCETICP -DATA SEQUENCE PMTAHMTDLQ KKLKAENIDV RIISFSVDPE NDKPKQLKKF AANYPLSFDN -DATA SEQUENCE WDFLTGYSQS EIEEFALKSF KAIVKKPEGE DQVIHQSSFY LVGPDGKVLK -DATA SEQUENCE DYNGVENTPY DDIISDVKSA STLK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 M HA 4.491 - 7 D N 120.422 - 7 D HN 8.809 - 7 D CA 54.279 - 7 D HA 4.405 - 7 D CB 39.903 - 8 P HA 4.646 - 9 L N 121.744 - 9 L HN 8.101 - 9 L CA 56.779 - 9 L HA 3.658 - 9 L CB 39.590 - 9 L CG 25.840 - 10 N N 111.003 - 10 N HN 7.840 - 10 N CA 53.654 - 10 N HA 4.227 - 10 N CB 35.840 - 11 Y N 116.291 - 11 Y HN 6.481 - 11 Y HA 4.893 - 11 Y CB 36.465 - 12 E N 124.056 - 12 E HN 8.745 - 12 E CA 56.154 - 12 E HA 4.374 - 12 E CB 29.903 - 12 E CG 36.153 - 13 V N 126.701 - 13 V HN 7.701 - 13 V CA 63.342 - 13 V HA 3.351 - 13 V CB 31.778 - 14 E N 129.345 - 14 E HN 7.986 - 14 E CA 54.904 - 14 E HA 4.408 - 14 E CB 29.903 - 14 E CG 33.340 - 15 P CA 63.967 - 15 P HA 4.215 - 15 P CB 31.465 - 15 P CG 28.027 - 16 F N 116.952 - 16 F HN 6.661 - 16 F CA 55.529 - 16 F HA 4.519 - 16 F CB 40.528 - 17 T N 117.117 - 17 T HN 8.031 - 17 T CA 62.404 - 17 T HA 4.314 - 17 T CB 70.217 - 18 F N 126.699 - 18 F HN 8.771 - 18 F CA 51.779 - 18 F HA 6.006 - 18 F CB 43.028 - 19 Q N 119.761 - 19 Q HN 8.254 - 19 Q CA 55.216 - 19 Q HA 5.129 - 19 Q CB 32.090 - 19 Q CG 34.903 - 20 N N 118.439 - 20 N HN 8.678 - 20 N CA 49.591 - 20 N HA 6.032 - 20 N CB 40.216 - 21 Q N 115.299 - 21 Q HN 7.870 - 21 Q HA 3.925 - 21 Q CB 25.840 - 21 Q CG 28.652 - 22 D N 119.101 - 22 D HN 7.557 - 22 D CA 53.966 - 22 D HA 4.953 - 22 D CB 42.403 - 23 G N 108.193 - 23 G HN 8.236 - 23 G CA 45.216 - 23 G HA2 3.646 - 23 G HA3 4.059 - 24 K N 121.413 - 24 K HN 7.838 - 24 K HA 4.411 - 24 K CB 33.340 - 24 K CG 24.902 - 25 N N 121.083 - 25 N HN 8.566 - 25 N CA 53.029 - 25 N HA 5.122 - 25 N CB 39.278 - 26 V N 126.040 - 26 V HN 9.246 - 26 V CA 62.404 - 26 V HA 3.963 - 26 V CB 33.965 - 27 S N 118.935 - 27 S HN 7.395 - 27 S CA 53.966 - 27 S HA 5.218 - 27 S CB 68.342 - 28 L N 122.735 - 28 L HN 6.815 - 28 L CA 57.404 - 28 L HA 3.560 - 28 L CB 40.528 - 28 L CG 27.402 - 29 E N 117.282 - 29 E HN 7.954 - 29 E CA 58.966 - 29 E HA 3.883 - 29 E CB 28.965 - 29 E CG 36.153 - 30 S N 115.464 - 30 S HN 7.916 - 30 S CA 60.216 - 30 S HA 4.258 - 30 S CB 63.029 - 31 L N 122.570 - 31 L HN 7.204 - 31 L CA 53.966 - 31 L HA 4.096 - 31 L CB 41.778 - 31 L CG 26.152 - 32 K N 124.718 - 32 K HN 7.333 - 32 K CA 57.716 - 32 K HA 4.313 - 32 K CB 31.778 - 32 K CG 24.590 - 33 G N 113.151 - 33 G HN 9.448 - 33 G CA 44.903 - 33 G HA2 3.720 - 33 G HA3 4.387 - 34 E N 119.596 - 34 E HN 8.147 - 34 E HA 4.773 - 34 E CB 30.528 - 34 E CG 34.590 - 35 V N 120.566 - 35 V HN 8.486 - 35 V CA 61.154 - 35 V HA 4.573 - 35 V CB 32.090 - 36 W N 121.909 - 36 W HN 8.990 - 36 W CA 53.029 - 36 W HA 6.137 - 36 W CB 30.215 - 37 L N 120.091 - 37 L HN 8.553 - 37 L CA 51.779 - 37 L HA 5.709 - 37 L CB 46.153 - 37 L CG 27.715 - 38 A N 120.918 - 38 A HN 9.049 - 38 A CA 49.278 - 38 A HA 6.335 - 38 A CB 24.277 - 39 D N 114.308 - 39 D HN 8.561 - 39 D HA 4.872 - 40 F N 120.422 - 40 F HN 9.246 - 40 F CA 57.091 - 40 F HA 5.573 - 40 F CB 39.590 - 41 I N 108.524 - 41 I HN 8.400 - 41 I CA 57.716 - 41 I HA 5.302 - 41 I CB 46.153 - 42 F N 117.613 - 42 F HN 8.217 - 42 F CA 57.091 - 42 F HA 5.345 - 42 F CB 40.841 - 43 T N 111.003 - 43 T HN 8.932 - 43 T CA 64.592 - 43 T HA 3.313 - 43 T CB 68.342 - 44 N N 118.935 - 44 N HN 8.189 - 51 P CA 65.842 - 51 P HA 4.331 - 51 P CB 30.215 - 51 P CG 27.402 - 52 M N 115.464 - 52 M HN 7.947 - 52 M CA 59.591 - 52 M HA 4.332 - 53 T N 115.795 - 53 T HN 8.153 - 53 T CA 66.779 - 53 T HA 4.092 - 53 T CB 68.967 - 54 A N 130.833 - 54 A HN 8.994 - 54 A CA 55.841 - 54 A HA 4.166 - 54 A CB 17.402 - 55 H N 118.604 - 55 H HN 8.854 - 55 H CA 57.091 - 55 H HA 5.167 - 55 H CB 28.027 - 56 M N 122.240 - 56 M HN 9.009 - 56 M CA 57.091 - 56 M HA 4.324 - 56 M CB 30.215 - 57 T N 119.430 - 57 T HN 8.312 - 57 T CA 67.717 - 57 T HA 4.702 - 57 T CB 68.342 - 58 D N 123.231 - 58 D HN 7.856 - 58 D CA 57.091 - 58 D HA 4.473 - 58 D CB 39.903 - 59 L N 121.248 - 59 L HN 8.056 - 59 L CA 57.716 - 59 L HA 3.892 - 59 L CB 41.153 - 60 Q N 120.752 - 60 Q HN 8.843 - 60 Q CA 59.904 - 60 Q HA 3.744 - 60 Q CB 28.340 - 60 Q CG 34.590 - 61 K N 119.100 - 61 K HN 8.023 - 61 K CA 59.904 - 61 K HA 4.076 - 61 K CB 32.090 - 61 K CG 24.902 - 62 K N 122.405 - 62 K HN 8.273 - 62 K CA 59.279 - 62 K HA 4.060 - 62 K CB 33.340 - 62 K CG 25.840 - 63 L N 120.099 - 63 L HN 8.610 - 63 L CA 58.341 - 63 L HA 3.896 - 63 L CB 40.528 - 63 L CG 27.090 - 64 K N 118.935 - 64 K HN 7.576 - 64 K CA 58.654 - 64 K HA 4.219 - 64 K CB 32.403 - 64 K CG 24.590 - 65 A N 123.065 - 65 A HN 7.977 - 65 A CA 54.279 - 65 A HA 4.185 - 65 A CB 17.402 - 66 E N 114.969 - 66 E HN 7.170 - 66 E CA 55.529 - 66 E HA 4.336 - 66 E CB 30.215 - 66 E CG 36.153 - 67 N N 116.291 - 67 N HN 8.032 - 67 N CA 54.279 - 67 N HA 4.344 - 67 N CB 36.778 - 68 I N 119.100 - 68 I HN 7.701 - 68 I CA 59.279 - 68 I HA 4.196 - 68 I CB 38.653 - 69 D N 128.468 - 69 D HN 8.432 - 69 D CA 54.591 - 69 D HA 4.647 - 70 V N 120.257 - 70 V HN 7.831 - 70 V CA 59.279 - 70 V HA 4.971 - 70 V CB 35.528 - 71 R N 122.240 - 71 R HN 8.144 - 71 R CA 53.966 - 71 R HA 5.067 - 71 R CB 33.028 - 71 R CG 26.777 - 72 I N 121.248 - 72 I HN 8.784 - 72 I HA 4.766 - 72 I CB 40.216 - 73 I N 130.172 - 73 I HN 9.137 - 73 I CA 57.404 - 73 I HA 5.007 - 73 I CB 39.278 - 74 S N 119.596 - 74 S HN 8.378 - 74 S CA 55.529 - 74 S HA 5.328 - 74 S CB 65.217 - 75 F N 125.046 - 75 F HN 8.896 - 75 F CA 57.091 - 75 F HA 4.502 - 76 S N 116.786 - 76 S HN 8.221 - 76 S HA 5.620 - 77 V N 120.091 - 77 V HN 9.057 - 77 V HA 4.833 - 77 V CB 29.903 - 78 D N 117.282 - 78 D HN 8.599 - 78 D CA 51.154 - 78 D HA 5.437 - 78 D CB 43.341 - 79 P CA 63.967 - 79 P HA 4.093 - 79 P CB 32.715 - 79 P CG 28.652 - 80 E N 116.786 - 80 E HN 8.593 - 80 E CA 58.966 - 80 E HA 3.953 - 80 E CB 29.277 - 80 E CG 35.840 - 81 N N 111.333 - 81 N HN 6.715 - 81 N HA 4.897 - 82 D N 126.701 - 82 D HN 8.291 - 82 D HA 4.659 - 82 D CB 37.090 - 83 K N 122.570 - 83 K HN 7.258 - 83 K CA 54.904 - 83 K HA 4.469 - 83 K CB 29.590 - 83 K CG 25.215 - 84 P N 122.570 - 84 P CA 68.029 - 84 P HA 3.904 - 84 P CB 31.153 - 84 P CG 28.027 - 85 K N 114.142 - 85 K HN 8.540 - 85 K CA 59.279 - 85 K HA 3.936 - 85 K CB 32.403 - 85 K CG 24.590 - 86 Q N 120.257 - 86 Q HN 7.374 - 86 Q CA 58.341 - 86 Q HA 4.193 - 86 Q CB 28.027 - 86 Q CG 33.965 - 87 L N 120.422 - 87 L HN 8.032 - 87 L HA 3.876 - 87 L CB 41.466 - 88 K N 116.952 - 88 K HN 8.074 - 88 K CA 60.842 - 88 K HA 3.738 - 88 K CB 31.778 - 88 K CG 27.090 - 89 K N 120.257 - 89 K HN 7.587 - 89 K CA 59.591 - 89 K HA 3.993 - 89 K CB 31.778 - 89 K CG 25.215 - 90 F N 120.257 - 90 F HN 7.854 - 90 F CA 60.529 - 90 F HA 4.253 - 91 A N 119.916 - 91 A HN 8.152 - 91 A CA 53.966 - 91 A HA 3.550 - 91 A CB 18.964 - 92 A N 115.960 - 92 A HN 7.297 - 92 A CA 53.341 - 92 A HA 4.212 - 92 A CB 17.714 - 93 N N 113.481 - 93 N HN 6.956 - 93 N CA 53.654 - 93 N HA 4.351 - 93 N CB 38.340 - 94 Y N 119.100 - 94 Y HN 7.727 - 94 Y CA 55.216 - 94 Y HA 4.651 - 94 Y CB 40.216 - 96 L N 119.100 - 96 L HN 7.532 - 96 L CA 53.341 - 96 L HA 4.651 - 96 L CB 43.341 - 96 L CG 25.527 - 97 S N 113.977 - 97 S HN 8.514 - 97 S HA 4.805 - 97 S CB 64.904 - 98 F N 124.208 - 98 F HN 8.750 - 98 F CA 58.029 - 98 F HA 5.356 - 98 F CB 38.965 - 99 D N 120.257 - 99 D HN 8.498 - 99 D CA 57.404 - 99 D HA 4.286 - 99 D CB 39.278 - 100 N N 114.473 - 100 N HN 7.286 - 100 N CA 51.779 - 100 N HA 4.977 - 100 N CB 38.340 - 101 W N 123.561 - 101 W HN 7.022 - 101 W CA 54.279 - 101 W HA 6.093 - 101 W CB 32.715 - 102 D N 121.248 - 102 D HN 8.639 - 102 D CA 53.341 - 102 D HA 5.607 - 102 D CB 46.778 - 103 F N 124.718 - 103 F HN 9.234 - 103 F CA 56.154 - 103 F HA 5.165 - 103 F CB 40.528 - 104 L N 119.761 - 104 L HN 8.749 - 104 L CA 53.029 - 104 L HA 5.497 - 104 L CB 43.028 - 105 T N 111.333 - 105 T HN 8.657 - 105 T CA 58.966 - 105 T HA 4.004 - 105 T CB 68.029 - 106 G N 106.045 - 106 G HN 7.951 - 106 G CA 45.528 - 106 G HA2 3.501 - 106 G HA3 4.148 - 107 Y N 117.778 - 107 Y HN 5.839 - 107 Y CA 51.779 - 107 Y HA 4.936 - 107 Y CB 38.965 - 108 S N 114.638 - 108 S HN 8.933 - 108 S HA 4.714 - 108 S CB 65.529 - 109 Q N 122.901 - 109 Q HN 9.143 - 109 Q CA 58.341 - 109 Q HA 3.861 - 109 Q CG 32.403 - 110 S N 111.829 - 110 S HN 8.437 - 110 S HA 4.230 - 111 E N 121.744 - 111 E HN 7.791 - 111 E HA 4.182 - 111 E CB 29.903 - 111 E CG 36.778 - 112 I N 119.430 - 112 I HN 7.709 - 112 I CA 59.279 - 112 I HA 4.350 - 112 I CB 37.403 - 113 E N 124.553 - 113 E HN 7.769 - 113 E CA 59.591 - 113 E HA 3.859 - 113 E CB 28.652 - 113 E CG 37.090 - 114 E N 119.926 - 114 E HN 7.907 - 114 E CA 59.279 - 114 E HA 4.195 - 114 E CB 29.590 - 114 E CG 36.465 - 115 F N 120.752 - 115 F HN 8.322 - 115 F CA 61.779 - 115 F HA 4.310 - 115 F CB 39.590 - 116 A N 121.909 - 116 A HN 8.773 - 116 A CA 55.216 - 116 A HA 3.688 - 116 A CB 18.964 - 117 L N 119.596 - 117 L HN 7.204 - 117 L CA 57.091 - 117 L HA 4.095 - 117 L CB 42.091 - 117 L CG 27.090 - 118 K N 118.274 - 118 K HN 8.169 - 118 K CA 59.279 - 118 K HA 3.867 - 118 K CB 33.028 - 118 K CG 25.215 - 119 S N 111.003 - 119 S HN 8.000 - 119 S CA 61.154 - 119 S HA 4.203 - 119 S CB 64.592 - 120 F N 109.020 - 120 F HN 6.421 - 120 F CA 57.091 - 120 F HA 4.277 - 121 K N 115.464 - 121 K HN 6.951 - 121 K CA 56.466 - 121 K HA 4.077 - 121 K CB 28.652 - 121 K CG 24.902 - 122 A N 121.413 - 122 A HN 7.310 - 122 A CA 49.903 - 122 A HA 4.535 - 122 A CB 20.840 - 123 I N 122.404 - 123 I HN 8.175 - 123 I CA 60.842 - 123 I HA 3.754 - 123 I CB 36.778 - 124 V N 128.684 - 124 V HN 8.116 - 125 K N 129.676 - 125 K HN 8.703 - 125 K HA 4.534 - 137 S CA 57.091 - 137 S HA 5.156 - 137 S CB 63.967 - 138 S CA 58.966 - 138 S HA 4.959 - 138 S CB 63.967 - 139 F N 118.604 - 139 F HN 8.932 - 139 F CA 51.779 - 139 F HA 5.693 - 140 Y N 117.944 - 140 Y HN 9.231 - 140 Y CA 56.779 - 140 Y HA 5.530 - 140 Y CB 42.091 - 141 L N 123.396 - 141 L HN 8.760 - 141 L CA 53.341 - 141 L HA 5.059 - 141 L CB 45.841 - 141 L CG 28.027 - 142 V N 131.824 - 142 V HN 9.760 - 142 V CA 60.529 - 142 V HA 4.286 - 142 V CB 30.840 - 143 G N 108.028 - 143 G HN 8.559 - 143 G CA 44.591 - 143 G HA2 4.162 - 143 G HA3 4.245 - 144 P CA 64.279 - 144 P HA 5.041 - 144 P CB 31.778 - 144 P CG 26.777 - 145 D N 117.447 - 145 D HN 8.403 - 145 D CA 52.091 - 145 D HA 4.705 - 145 D CB 39.903 - 146 G N 106.706 - 146 G HN 8.188 - 146 G CA 46.466 - 146 G HA2 3.484 - 146 G HA3 4.145 - 147 K N 117.117 - 147 K HN 7.064 - 147 K CA 53.341 - 147 K HA 5.162 - 147 K CB 33.028 - 147 K CG 25.527 - 148 V N 125.874 - 148 V HN 9.396 - 148 V CA 62.717 - 148 V HA 3.826 - 148 V CB 32.090 - 149 L N 126.865 - 149 L HN 9.599 - 149 L CA 56.154 - 149 L HA 4.470 - 149 L CB 44.903 - 149 L CG 26.777 - 150 K N 116.291 - 150 K HN 7.333 - 150 K CA 53.966 - 150 K HA 4.548 - 150 K CB 37.403 - 150 K CG 24.277 - 151 D N 118.769 - 151 D HN 7.751 - 151 D CA 51.154 - 151 D HA 5.396 - 151 D CB 44.278 - 152 Y N 115.299 - 152 Y HN 8.542 - 152 Y HA 4.760 - 152 Y CB 43.653 - 153 N N 121.744 - 153 N HN 8.887 - 153 N CA 53.966 - 153 N HA 4.446 - 153 N CB 38.653 - 154 G N 112.986 - 154 G HN 7.699 - 154 G HA2 4.225 - 154 G HA3 4.336 - 155 V N 118.769 - 155 V HN 8.252 - 155 V CA 63.654 - 155 V HA 4.070 - 155 V CB 33.965 - 156 E N 121.441 - 156 E HN 7.591 - 156 E HA 4.471 - 156 E CB 31.465 - 156 E CG 35.840 - 157 N N 119.761 - 157 N HN 8.748 - 157 N CA 52.906 - 157 N HA 4.226 - 157 N CB 37.090 - 158 T N 118.439 - 158 T HN 7.548 - 158 T CA 61.467 - 158 T HA 4.155 - 158 T CB 69.592 - 159 P HA 4.793 - 160 Y N 121.579 - 160 Y HN 7.592 - 160 Y CA 62.717 - 160 Y HA 3.780 - 160 Y CB 38.340 - 161 D N 114.638 - 161 D HN 8.384 - 161 D CA 57.404 - 161 D HA 4.342 - 162 D N 121.909 - 162 D HN 7.494 - 162 D CA 57.404 - 162 D HA 4.430 - 162 D CB 40.216 - 163 I N 119.265 - 163 I HN 7.774 - 163 I CA 65.842 - 163 I HA 3.300 - 163 I CB 37.090 - 164 I N 118.429 - 164 I HN 8.156 - 164 I CA 66.154 - 164 I HA 3.367 - 164 I CB 37.403 - 165 S N 113.481 - 165 S HN 7.674 - 165 S CA 61.779 - 165 S HA 4.119 - 166 D N 123.727 - 166 D HN 8.487 - 166 D HA 4.437 - 166 D CB 38.965 - 167 V N 122.901 - 167 V HN 9.084 - 167 V CA 67.092 - 167 V HA 3.531 - 167 V CB 30.840 - 168 K N 122.074 - 168 K HN 8.277 - 168 K CA 60.842 - 168 K HA 3.943 - 169 S N 116.786 - 169 S HN 8.407 - 169 S CA 62.092 - 169 S HA 4.322 - 170 A N 125.214 - 170 A HN 8.988 - 170 A CA 54.279 - 170 A HA 4.104 - 170 A CB 18.964 - 171 S N 111.333 - 171 S HN 7.974 - 171 S HA 4.249 - -S2 -2 0.127080429152 M -7 0.874109103225 D -8 0.865108096108 P -9 0.858248648096 L -10 0.828578537776 N -11 0.810528820315 Y -12 0.774112212717 E -13 0.774373958588 V -14 0.764499120547 E -15 0.765390598773 P -16 0.802141414998 F -17 0.85096725283 T -18 0.926456423371 F -19 0.929592505578 Q -20 0.925951928507 N -21 0.878486352732 Q -22 0.771951675824 D -23 0.636840303684 G -24 0.584707141005 K -25 0.637446338424 N -26 0.772329803038 V -27 0.896322494279 S -28 0.901405363004 L -29 0.878687446486 E -30 0.825293804973 S -31 0.795512826436 L -32 0.767379094089 K -33 0.772134941077 G -34 0.807147015902 E -35 0.869303967626 V -36 0.936078174178 W -37 0.953559212184 L -38 0.951929157274 A -39 0.940788215664 D -40 0.934771600404 F -41 0.93556038924 I -42 0.93067380114 F -43 0.928114834293 T -44 0.922840244162 N -51 0.858667032113 P -52 0.881942109468 M -53 0.888512838996 T -54 0.868098368335 A -55 0.862801607947 H -56 0.869608203257 M -57 0.896250007535 T -58 0.900977148627 D -59 0.895467826728 L -60 0.885331794928 Q -61 0.878192373897 K -62 0.866670530678 K -63 0.854274777995 L -64 0.812010168342 K -65 0.7835246978 A -66 0.758958138388 E -67 0.775828815475 N -68 0.810392690736 I -69 0.858241025009 D -70 0.898715342102 V -71 0.916416601363 R -72 0.923829930691 I -73 0.918023432186 I -74 0.903167889985 S -75 0.878938391662 F -76 0.870878510209 S -77 0.852484492043 V -78 0.847595799766 D -79 0.835675466031 P -80 0.84621511772 E -81 0.829614978392 N -82 0.831902535824 D -83 0.836515032508 K -84 0.871455957684 P -85 0.881717203964 K -86 0.889186438773 Q -87 0.89315038861 L -88 0.899242378275 K -89 0.892627701439 K -90 0.872086736591 F -91 0.848867752221 A -92 0.803056905465 A -93 0.778455932454 N -94 0.769054391591 Y -96 0.815404289205 L -97 0.835532320035 S -98 0.850133759831 F -99 0.880319919083 D -100 0.903661459216 N -101 0.926950358837 W -102 0.927376351107 D -103 0.92324650385 F -104 0.903472697653 L -105 0.893884371086 T -106 0.891388418166 G -107 0.905593547493 Y -108 0.900304224191 S -109 0.876249858375 Q -110 0.845631086537 S -111 0.838765396888 E -112 0.848349730961 I -113 0.865997684382 E -114 0.871667688241 E -115 0.869996888357 F -116 0.865319401133 A -117 0.856243337048 L -118 0.86398895448 K -119 0.866807406976 S -120 0.878509844333 F -121 0.863835165874 K -122 0.851313527948 A -123 0.816157472746 I -124 0.791874648923 V -125 0.767664177987 K -137 0.889913221806 S -138 0.906146018788 S -139 0.932094651473 F -140 0.930518030079 Y -141 0.90784212462 L -142 0.869666911547 V -143 0.805400060271 G -144 0.768932169053 P -145 0.772068316045 D -146 0.811314376911 G -147 0.847419911357 K -148 0.844307812467 V -149 0.853540879795 L -150 0.866045470348 K -151 0.869791302372 D -152 0.841663385128 Y -153 0.789199367533 N -154 0.76170518239 G -155 0.733748616247 V -156 0.747496026162 E -157 0.775433246144 N -158 0.837999442772 T -159 0.886054988321 P -160 0.912098587144 Y -161 0.920855775484 D -162 0.925448882148 D -163 0.928642495043 I -164 0.92794363438 I -165 0.921231034629 S -166 0.915624588697 D -167 0.910423497264 V -168 0.893142015581 K -169 0.863791379601 S -170 0.833924802313 A -171 0.82057736213 S - -pH -7.00 diff --git a/train_model/shifts/5752.tab b/train_model/shifts/5752.tab deleted file mode 100644 index 4dde162..0000000 --- a/train_model/shifts/5752.tab +++ /dev/null @@ -1,1162 +0,0 @@ -REMARK 37 D HN 8.877 34.073 21.145 -REMARK 37 D N 122.314 34.073 21.145 -REMARK 37 D CA 52.622 34.073 21.145 -REMARK 37 D C 176.353 34.073 21.145 -REMARK 37 D CB 39.780 34.073 21.145 -REMARK 38 I HN 7.348 37.897 21.145 -REMARK 38 I N 123.546 37.897 21.145 -REMARK 38 I CA 57.760 37.897 21.145 -REMARK 38 I C 177.369 37.897 21.145 -REMARK 38 I CB 37.909 37.897 21.145 -REMARK 39 G HN 8.699 39.527 21.145 -REMARK 39 G N 115.776 39.527 21.145 -REMARK 39 G CA 45.474 39.527 21.145 -REMARK 39 G C 174.133 39.527 21.145 -REMARK 40 P CA 60.622 39.493 21.145 -REMARK 40 P CB 33.544 39.493 21.145 -REMARK 40 P C 177.450 39.493 21.145 -REMARK 41 T HN 8.203 37.717 21.145 -REMARK 41 T N 119.579 37.717 21.145 -REMARK 41 T CA 60.686 37.717 21.145 -REMARK 41 T C 177.582 37.717 21.145 -REMARK 41 T CB 68.607 37.717 21.145 -REMARK 42 K HN 7.677 34.693 21.145 -REMARK 42 K N 124.555 34.693 21.145 -REMARK 42 K CA 55.259 34.693 21.145 -REMARK 42 K C 178.869 34.693 21.145 -REMARK 42 K CB 32.643 34.693 21.145 -REMARK 64 K HN 9.020 33.940 21.145 -REMARK 64 K N 120.710 33.940 21.145 -REMARK 64 K CA 56.864 33.940 21.145 -REMARK 64 K C 176.720 33.940 21.145 -REMARK 64 K CB 33.544 33.940 21.145 -REMARK 65 T HN 7.328 34.087 21.145 -REMARK 65 T N 105.071 34.087 21.145 -REMARK 65 T CA 58.546 34.087 21.145 -REMARK 65 T C 175.916 34.087 21.145 -REMARK 65 T CB 72.627 34.087 21.145 -REMARK 66 K HN 9.125 34.237 21.145 -REMARK 66 K N 123.395 34.237 21.145 -REMARK 66 K CA 59.310 34.237 21.145 -REMARK 66 K C 177.630 34.237 21.145 -REMARK 66 K CB 31.881 34.237 21.145 -REMARK 106 R HN 8.779 34.530 21.145 -REMARK 106 R N 126.514 34.530 21.145 -REMARK 106 R CA 58.737 34.530 21.145 -REMARK 106 R C 174.628 34.530 21.145 -REMARK 106 R CB 30.079 34.530 21.145 -REMARK 107 S HN 8.474 36.230 21.145 -REMARK 107 S N 112.183 36.230 21.145 -REMARK 107 S CA 58.851 36.230 21.145 -REMARK 107 S C 174.274 36.230 21.145 -REMARK 107 S CB 63.410 36.230 21.145 -REMARK 194 Q HN 8.241 34.023 21.145 -REMARK 194 Q N 118.598 34.023 21.145 -REMARK 194 Q CA 58.038 34.023 21.145 -REMARK 194 Q C 172.002 34.023 21.145 -REMARK 194 Q CB 28.554 34.023 21.145 -REMARK 195 I HN 8.014 35.673 21.145 -REMARK 195 I N 120.982 35.673 21.145 -REMARK 195 I CA 64.509 35.673 21.145 -REMARK 195 I C 172.746 35.673 21.145 -REMARK 195 I CB 36.870 35.673 21.145 -REMARK 196 F HN 8.156 40.960 21.145 -REMARK 196 F N 118.569 40.960 21.145 -REMARK 196 F CA 59.731 40.960 21.145 -REMARK 196 F C 175.075 40.960 21.145 -REMARK 196 F CB 38.949 40.960 21.145 -REMARK 197 S HN 7.589 44.640 21.145 -REMARK 197 S N 112.319 44.640 21.145 -REMARK 197 S CA 58.546 44.640 21.145 -REMARK 197 S C 175.054 44.640 21.145 -REMARK 197 S CB 64.034 44.640 21.145 -REMARK 198 I HN 7.559 48.717 21.145 -REMARK 198 I N 124.219 48.717 21.145 -REMARK 198 I CA 63.133 48.717 21.145 -REMARK 198 I C 177.329 48.717 21.145 -REMARK 198 I CB 37.909 48.717 21.145 - -DATA SEQUENCE GAMGSLIDVV VVCDESNSIY PWDAVKNFLE KFVQGLDIGP TKTQVGLIQY -DATA SEQUENCE ANNPRVVFNL NTYKTKEEMI VATSQTSQYG GDLTNTFGAI QYARKYAYSA -DATA SEQUENCE ASGGRRSATK VMVVVTDGES HDGSMLKAVI DQCNHDNILR FGIAVLGYLN -DATA SEQUENCE RNALDTKNLI KEIKAIASIP TERYFFNVSD EAALLEKAGT LGEQIFSIEG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 A CA 52.788 - 2 A CB 19.291 - 3 M HN 8.570 - 3 M N 119.471 - 3 M CA 55.402 - 3 M C 173.924 - 3 M CB 32.358 - 4 G HN 8.368 - 4 G N 110.481 - 4 G CA 44.698 - 4 G C 175.280 - 5 S HN 8.237 - 5 S N 116.206 - 5 S CA 58.052 - 5 S C 178.070 - 5 S CB 63.905 - 6 L HN 8.351 - 6 L N 124.748 - 6 L CA 54.911 - 6 L C 178.378 - 6 L CB 41.449 - 7 I HN 7.157 - 7 I N 124.863 - 7 I CA 60.031 - 7 I C 176.610 - 7 I CB 41.053 - 8 D HN 9.150 - 8 D N 131.091 - 8 D CA 53.766 - 8 D C 177.600 - 8 D CB 42.631 - 9 V HN 9.035 - 9 V N 124.277 - 9 V CA 60.116 - 9 V C 178.491 - 9 V CB 33.697 - 10 V HN 8.637 - 10 V N 126.066 - 10 V CA 61.018 - 10 V C 178.435 - 10 V CB 33.559 - 11 V HN 8.921 - 11 V N 129.714 - 11 V CA 61.247 - 11 V C 176.906 - 11 V CB 31.826 - 12 V HN 9.662 - 12 V N 130.609 - 12 V CA 61.515 - 12 V C 178.879 - 12 V CB 32.450 - 13 C HN 9.401 - 13 C N 125.622 - 13 C CA 58.472 - 13 C C 178.198 - 13 C CB 30.020 - 14 D HN 8.602 - 14 D N 103.598 - 14 D CA 54.039 - 14 D C 179.852 - 14 D CB 42.770 - 15 E HN 8.525 - 15 E N 122.322 - 15 E CA 52.688 - 15 E C 178.490 - 15 E CB 31.042 - 16 S HN 9.516 - 16 S N 116.386 - 16 S CA 58.663 - 16 S C 176.433 - 16 S CB 63.905 - 17 N HN 8.305 - 17 N N 116.199 - 17 N CA 54.880 - 17 N C 177.170 - 17 N CB 38.404 - 18 S HN 6.885 - 18 S N 113.149 - 18 S CA 59.161 - 18 S C 177.350 - 18 S CB 60.926 - 19 I HN 6.863 - 19 I N 125.085 - 19 I CA 61.062 - 19 I C 178.323 - 19 I CB 37.450 - 20 Y HN 9.293 - 20 Y N 128.776 - 20 Y CA 55.846 - 20 Y C 175.752 - 20 Y CB 41.938 - 21 P CB 33.053 - 21 P C 180.645 - 21 P CA 62.222 - 22 W HN 9.210 - 22 W N 125.228 - 22 W CA 58.878 - 22 W C 174.691 - 22 W CB 29.327 - 23 D HN 8.630 - 23 D N 115.318 - 23 D CA 56.727 - 23 D C 174.137 - 23 D CB 40.137 - 24 A HN 7.257 - 24 A N 119.328 - 24 A CA 54.574 - 24 A C 175.054 - 24 A CB 18.391 - 25 V HN 6.986 - 25 V N 121.075 - 25 V CA 65.949 - 25 V C 170.946 - 25 V CB 30.371 - 26 K HN 7.264 - 26 K N 119.006 - 26 K CA 60.906 - 26 K C 174.025 - 26 K CB 30.835 - 27 N HN 8.304 - 27 N N 117.138 - 27 N CA 55.415 - 27 N C 173.225 - 27 N CB 37.434 - 28 F HN 7.455 - 28 F N 121.613 - 28 F CA 60.748 - 28 F C 174.104 - 28 F CB 37.989 - 29 L HN 8.326 - 29 L N 120.373 - 29 L CA 57.783 - 29 L C 177.157 - 29 L CB 42.003 - 30 E HN 8.195 - 30 E N 117.982 - 30 E CA 59.698 - 30 E C 173.878 - 30 E CB 29.379 - 31 K HN 7.728 - 31 K N 117.975 - 31 K CA 57.955 - 31 K C 174.462 - 31 K CB 31.598 - 32 F HN 8.444 - 32 F N 120.724 - 32 F CA 59.173 - 32 F C 173.233 - 32 F CB 38.266 - 33 V HN 7.945 - 33 V N 117.231 - 33 V CA 65.987 - 33 V C 175.077 - 33 V CB 30.995 - 34 Q HN 8.139 - 34 Q N 116.464 - 34 Q CA 58.498 - 34 Q C 174.121 - 34 Q CB 28.131 - 35 G HN 7.270 - 35 G N 104.756 - 35 G CA 44.226 - 35 G C 173.998 - 36 L HN 7.371 - 36 L N 120.638 - 36 L CA 53.310 - 36 L C 178.312 - 36 L CB 44.013 - 43 T HN 9.028 - 43 T N 125.250 - 43 T CA 63.420 - 43 T C 175.145 - 43 T CB 68.579 - 44 Q HN 8.745 - 44 Q N 124.027 - 44 Q CA 54.115 - 44 Q C 179.283 - 44 Q CB 34.160 - 45 V HN 7.942 - 45 V N 119.776 - 45 V CA 60.008 - 45 V C 177.703 - 45 V CB 35.152 - 46 G HN 8.892 - 46 G N 110.868 - 46 G CA 42.021 - 46 G C 178.025 - 47 L HN 7.996 - 47 L N 122.314 - 47 L CA 53.765 - 47 L C 181.162 - 47 L CB 44.983 - 48 I HN 9.616 - 48 I N 130.716 - 48 I CA 58.769 - 48 I C 178.724 - 48 I CB 41.677 - 49 Q HN 8.611 - 49 Q N 124.226 - 49 Q CA 52.918 - 49 Q C 176.443 - 49 Q CB 32.220 - 50 Y HN 8.659 - 50 Y N 117.811 - 50 Y CA 56.229 - 50 Y C 177.076 - 50 Y CB 43.740 - 51 A HN 6.650 - 51 A N 122.608 - 51 A CA 55.698 - 51 A C 179.607 - 51 A CB 17.628 - 52 N HN 8.819 - 52 N N 124.226 - 52 N CA 56.485 - 52 N C 175.205 - 52 N CB 36.187 - 53 N HN 8.423 - 53 N N 113.006 - 53 N CA 50.675 - 53 N C 176.865 - 53 N CB 41.315 - 54 P CA 61.113 - 54 P CB 32.083 - 54 P C 178.317 - 55 R HN 9.233 - 55 R N 119.526 - 55 R CA 54.004 - 55 R C 176.724 - 55 R CB 32.152 - 56 V HN 8.733 - 56 V N 123.839 - 56 V CA 63.617 - 56 V C 178.510 - 56 V CB 32.311 - 57 V HN 9.284 - 57 V N 132.903 - 57 V CA 65.146 - 57 V C 175.213 - 57 V CB 31.965 - 58 F HN 7.741 - 58 F N 112.247 - 58 F CA 56.638 - 58 F C 174.380 - 58 F CB 40.137 - 59 N HN 8.786 - 59 N N 119.887 - 59 N CA 51.784 - 59 N C 178.183 - 59 N CB 41.453 - 60 L HN 8.953 - 60 L N 121.470 - 60 L CA 57.768 - 60 L C 175.712 - 60 L CB 42.350 - 61 N HN 7.420 - 61 N N 108.974 - 61 N CA 50.765 - 61 N C 175.323 - 61 N CB 38.127 - 62 T HN 7.931 - 62 T N 120.020 - 62 T CA 67.320 - 62 T C 175.008 - 62 T CB 68.995 - 63 Y HN 9.226 - 63 Y N 119.600 - 63 Y CA 56.409 - 63 Y C 177.720 - 63 Y CB 39.028 - 67 E HN 9.116 - 67 E N 117.839 - 67 E CA 60.906 - 67 E C 174.506 - 67 E CB 28.270 - 68 E HN 7.409 - 68 E N 117.080 - 68 E CA 58.248 - 68 E C 172.352 - 68 E CB 30.626 - 69 M HN 7.373 - 69 M N 120.526 - 69 M CA 58.353 - 69 M C 173.527 - 69 M CB 33.398 - 70 I HN 8.493 - 70 I N 120.776 - 70 I CA 64.398 - 70 I C 173.880 - 70 I CB 37.450 - 71 V HN 7.151 - 71 V N 121.340 - 71 V CA 66.446 - 71 V C 173.059 - 71 V CB 31.133 - 72 A HN 7.161 - 72 A N 122.093 - 72 A CA 55.354 - 72 A C 172.658 - 72 A CB 19.291 - 73 T HN 8.582 - 73 T N 112.970 - 73 T CA 66.350 - 73 T C 176.604 - 73 T CB 68.232 - 74 S HN 7.868 - 74 S N 116.149 - 74 S CA 60.651 - 74 S C 176.035 - 74 S CB 63.697 - 75 Q HN 7.344 - 75 Q N 118.827 - 75 Q CA 54.714 - 75 Q C 176.760 - 75 Q CB 29.725 - 76 T HN 7.248 - 76 T N 115.741 - 76 T CA 62.031 - 76 T C 175.440 - 76 T CB 69.826 - 77 S HN 8.738 - 77 S N 124.326 - 77 S CA 57.170 - 77 S C 177.717 - 77 S CB 65.846 - 78 Q HN 7.855 - 78 Q N 121.985 - 78 Q CA 53.070 - 78 Q C 181.087 - 78 Q CB 27.646 - 79 Y HN 9.050 - 79 Y N 131.220 - 79 Y CA 58.320 - 79 Y C 176.152 - 79 Y CB 37.642 - 80 G HN 6.803 - 80 G N 104.516 - 80 G CA 43.857 - 80 G C 174.502 - 81 G HN 7.193 - 81 G N 104.557 - 81 G CA 44.303 - 82 D HN 8.679 - 82 D N 119.980 - 82 D CA 54.006 - 82 D C 178.459 - 82 D CB 41.592 - 83 L HN 7.833 - 83 L N 122.916 - 83 L CA 53.173 - 83 L C 175.712 - 83 L CB 44.082 - 84 T HN 10.141 - 84 T N 118.934 - 84 T CA 59.964 - 84 T C 177.334 - 84 T CB 68.787 - 85 N HN 8.288 - 85 N N 130.480 - 85 N CA 51.860 - 85 N C 176.357 - 85 N CB 35.979 - 86 T HN 7.555 - 86 T N 119.801 - 86 T CA 64.821 - 86 T C 175.564 - 86 T CB 69.618 - 87 F HN 10.157 - 87 F N 122.594 - 87 F CA 64.589 - 87 F C 176.709 - 87 F CB 37.365 - 88 G HN 10.438 - 88 G N 113.930 - 88 G CA 45.462 - 88 G C 173.274 - 89 A HN 7.449 - 89 A N 126.080 - 89 A CA 55.316 - 89 A C 174.638 - 89 A CB 18.044 - 90 I HN 8.243 - 90 I N 119.579 - 90 I CA 65.598 - 90 I C 173.492 - 90 I CB 38.489 - 91 Q HN 8.579 - 91 Q N 119.526 - 91 Q CA 58.346 - 91 Q C 174.211 - 91 Q CB 29.240 - 92 Y HN 8.014 - 92 Y N 120.526 - 92 Y CA 61.496 - 92 Y C 174.746 - 92 Y CB 38.820 - 93 A HN 8.509 - 93 A N 120.853 - 93 A CA 54.434 - 93 A C 174.460 - 93 A CB 18.460 - 94 R HN 8.930 - 94 R N 116.220 - 94 R CA 59.842 - 94 R C 172.695 - 94 R CB 29.172 - 95 K HN 8.339 - 95 K N 119.221 - 95 K CA 59.377 - 95 K C 172.868 - 95 K CB 32.983 - 96 Y HN 8.077 - 96 Y N 113.922 - 96 Y CA 58.855 - 96 Y C 174.102 - 96 Y CB 40.345 - 97 A HN 8.678 - 97 A N 121.498 - 97 A CA 54.590 - 97 A C 173.324 - 97 A CB 19.846 - 98 Y HN 8.165 - 98 Y N 111.226 - 98 Y CA 56.256 - 98 Y C 175.583 - 98 Y CB 37.296 - 99 S HN 7.200 - 99 S N 116.844 - 99 S CA 57.850 - 99 S C 175.854 - 99 S CB 65.014 - 100 A HN 9.084 - 100 A N 127.280 - 100 A CA 55.277 - 100 A C 176.336 - 100 A CB 17.490 - 101 A HN 8.580 - 101 A N 121.011 - 101 A CA 54.704 - 101 A C 176.620 - 101 A CB 17.975 - 102 S HN 7.478 - 102 S N 114.223 - 102 S CA 58.320 - 102 S C 172.636 - 102 S CB 64.044 - 103 G HN 7.552 - 103 G N 104.612 - 103 G CA 44.392 - 104 G HN 8.248 - 104 G N 110.216 - 104 G CA 44.354 - 104 G C 177.867 - 105 R HN 9.325 - 105 R N 127.159 - 105 R CA 54.522 - 105 R C 177.243 - 105 R CB 30.974 - 108 A HN 7.493 - 108 A N 122.987 - 108 A CA 51.646 - 108 A C 178.110 - 108 A CB 20.331 - 109 T HN 8.643 - 109 T N 121.147 - 109 T CA 63.522 - 109 T C 173.705 - 109 T CB 69.618 - 110 K HN 9.100 - 110 K N 128.977 - 110 K CA 56.625 - 110 K C 178.739 - 110 K CB 33.884 - 111 V HN 9.246 - 111 V N 123.102 - 111 V CA 60.062 - 111 V C 177.082 - 111 V CB 35.776 - 112 M HN 10.162 - 112 M N 103.276 - 112 M CA 53.873 - 112 M C 176.193 - 112 M CB 38.595 - 113 V HN 8.995 - 113 V N 127.753 - 113 V CA 60.941 - 113 V C 177.631 - 113 V CB 34.113 - 114 V HN 9.172 - 114 V N 129.564 - 114 V CA 61.324 - 114 V C 178.417 - 114 V CB 33.628 - 115 V HN 8.700 - 115 V N 128.139 - 115 V CA 60.707 - 115 V C 178.075 - 115 V CB 33.766 - 116 T HN 8.324 - 116 T N 119.715 - 116 T CA 60.544 - 116 T C 177.601 - 116 T CB 68.717 - 117 D HN 8.249 - 117 D N 128.354 - 117 D CA 50.866 - 117 D C 180.827 - 117 D CB 44.017 - 118 G HN 8.093 - 118 G N 112.211 - 118 G CA 44.659 - 118 G C 173.977 - 119 E HN 8.847 - 119 E N 120.975 - 119 E CA 56.625 - 119 E C 181.484 - 119 E CB 30.072 - 120 S HN 10.706 - 120 S N 122.601 - 120 S CA 59.350 - 120 S C 174.546 - 120 S CB 64.875 - 121 H HN 8.836 - 121 H N 120.026 - 121 H CA 58.999 - 121 H C 174.487 - 121 H CB 30.574 - 122 D HN 8.487 - 122 D N 120.776 - 122 D CA 52.039 - 122 D C 176.220 - 122 D CB 39.236 - 123 G HN 7.657 - 123 G N 106.714 - 123 G CA 47.204 - 123 G C 175.115 - 124 S HN 8.375 - 124 S N 118.727 - 124 S CA 60.335 - 124 S C 175.517 - 124 S CB 62.242 - 125 M HN 8.022 - 125 M N 120.026 - 125 M CA 56.118 - 125 M C 175.848 - 125 M CB 33.536 - 126 L HN 6.711 - 126 L N 120.094 - 126 L CA 59.865 - 126 L C 177.753 - 126 L CB 42.281 - 127 K HN 8.173 - 127 K N 117.832 - 127 K CA 59.693 - 127 K C 174.734 - 127 K CB 31.736 - 128 A HN 8.028 - 128 A N 120.116 - 128 A CA 54.702 - 128 A C 173.439 - 128 A CB 18.113 - 129 V HN 8.308 - 129 V N 118.025 - 129 V CA 66.158 - 129 V C 170.732 - 129 V CB 32.242 - 130 I HN 8.951 - 130 I N 122.708 - 130 I CA 62.573 - 130 I C 172.838 - 130 I CB 34.193 - 131 D HN 8.484 - 131 D N 121.061 - 131 D CA 57.659 - 131 D C 173.620 - 131 D CB 39.444 - 132 Q HN 7.716 - 132 Q N 119.035 - 132 Q CA 59.109 - 132 Q C 171.852 - 132 Q CB 28.201 - 133 C HN 8.308 - 133 C N 118.083 - 133 C CA 64.659 - 133 C C 172.835 - 133 C CB 27.941 - 134 N HN 8.655 - 134 N N 119.526 - 134 N CA 55.096 - 134 N C 175.219 - 134 N CB 36.603 - 135 H HN 8.425 - 135 H N 123.102 - 135 H CA 59.352 - 135 H C 172.144 - 135 H CB 28.079 - 136 D HN 7.603 - 136 D N 117.925 - 136 D CA 54.077 - 136 D C 175.635 - 136 D CB 40.760 - 137 N HN 7.900 - 137 N N 115.583 - 137 N CA 54.006 - 137 N C 177.314 - 137 N CB 36.533 - 138 I HN 7.634 - 138 I N 117.581 - 138 I CA 60.986 - 138 I C 178.282 - 138 I CB 39.598 - 139 L HN 8.690 - 139 L CA 54.452 - 139 L C 175.500 - 139 L CB 42.627 - 140 R HN 8.903 - 140 R N 122.078 - 140 R CA 54.485 - 140 R C 175.782 - 140 R CB 30.766 - 141 F HN 9.397 - 141 F N 122.078 - 141 F CA 56.411 - 141 F C 176.615 - 141 F CB 41.384 - 142 G HN 9.209 - 142 G N 109.178 - 142 G CA 44.124 - 142 G C 176.097 - 143 I HN 9.318 - 143 I N 124.856 - 143 I CA 59.916 - 143 I C 181.413 - 143 I CB 38.766 - 144 A HN 8.208 - 144 A N 128.347 - 144 A CA 49.773 - 144 A C 178.181 - 144 A CB 19.361 - 145 V HN 9.017 - 145 V N 124.362 - 145 V CA 61.208 - 145 V C 177.032 - 145 V CB 31.618 - 146 L HN 8.490 - 146 L N 125.314 - 146 L CA 55.179 - 146 L C 175.669 - 146 L CB 39.994 - 147 G HN 6.575 - 147 G N 105.454 - 147 G CA 48.405 - 147 G C 175.647 - 148 Y HN 10.548 - 148 Y N 129.464 - 148 Y CA 62.104 - 148 Y C 177.956 - 148 Y CB 38.058 - 149 L HN 8.770 - 149 L N 120.939 - 149 L CA 58.810 - 149 L C 172.809 - 149 L CB 40.548 - 150 N HN 8.660 - 150 N N 117.059 - 150 N CA 55.453 - 150 N C 172.459 - 150 N CB 37.503 - 151 R HN 9.248 - 151 R N 122.221 - 151 R CA 59.912 - 151 R C 171.502 - 151 R CB 31.112 - 152 N HN 7.213 - 152 N N 115.218 - 152 N CA 53.465 - 152 N C 174.228 - 152 N CB 40.067 - 153 A HN 7.819 - 153 A N 122.214 - 153 A CA 52.983 - 153 A C 179.960 - 153 A CB 16.104 - 154 L HN 8.474 - 154 L N 119.321 - 154 L CA 53.034 - 154 L C 175.973 - 154 L CB 43.944 - 155 D HN 8.273 - 155 D N 120.431 - 155 D CA 55.224 - 155 D C 175.140 - 155 D CB 42.008 - 156 T HN 8.277 - 156 T N 115.025 - 156 T CA 61.802 - 156 T C 173.574 - 156 T CB 70.311 - 157 K HN 8.169 - 157 K N 121.720 - 157 K CA 60.380 - 157 K C 176.481 - 157 K CB 31.875 - 158 N HN 8.630 - 158 N N 119.407 - 158 N CA 55.415 - 158 N C 172.673 - 158 N CB 36.533 - 159 L HN 8.660 - 159 L N 124.770 - 159 L CA 58.007 - 159 L C 173.439 - 159 L CB 40.825 - 160 I HN 7.778 - 160 I N 117.918 - 160 I CA 65.458 - 160 I C 174.487 - 160 I CB 37.588 - 161 K HN 7.865 - 161 K N 117.453 - 161 K CA 59.645 - 161 K C 175.005 - 161 K CB 32.568 - 162 E HN 7.886 - 162 E N 120.939 - 162 E CA 60.065 - 162 E C 173.034 - 162 E CB 30.765 - 163 I HN 8.462 - 163 I N 117.116 - 163 I CA 61.445 - 163 I C 174.791 - 163 I CB 34.609 - 164 K HN 8.380 - 164 K N 122.608 - 164 K CA 60.830 - 164 K C 172.245 - 164 K CB 32.429 - 165 A HN 7.287 - 165 A N 118.154 - 165 A CA 53.901 - 165 A C 174.261 - 165 A CB 18.529 - 166 I HN 7.503 - 166 I N 118.777 - 166 I CA 62.974 - 166 I C 172.144 - 166 I CB 39.529 - 167 A HN 7.439 - 167 A N 123.195 - 167 A CA 52.258 - 167 A C 176.750 - 167 A CB 19.153 - 168 S HN 8.718 - 168 S N 122.200 - 168 S CA 61.110 - 168 S C 174.138 - 168 S CB 62.935 - 169 I HN 7.297 - 169 I N 116.342 - 169 I CA 57.317 - 169 I C 175.609 - 169 I CB 39.321 - 170 P CA 62.206 - 170 P CB 34.162 - 170 P C 176.018 - 171 T HN 8.809 - 171 T N 122.844 - 171 T CA 66.236 - 171 T C 174.817 - 171 T CB 69.480 - 172 E HN 9.221 - 172 E N 116.980 - 172 E CA 59.262 - 172 E C 176.404 - 172 E CB 28.339 - 173 R HN 7.667 - 173 R N 117.854 - 173 R CA 56.701 - 173 R C 174.431 - 173 R CB 31.043 - 174 Y HN 6.851 - 174 Y N 114.602 - 174 Y CA 58.993 - 174 Y C 176.283 - 174 Y CB 40.067 - 175 F HN 7.927 - 175 F N 120.101 - 175 F CA 55.605 - 175 F C 178.091 - 175 F CB 41.731 - 176 F HN 8.357 - 176 F N 124.777 - 176 F CA 55.443 - 176 F C 178.124 - 176 F CB 41.800 - 177 N HN 8.334 - 177 N N 117.517 - 177 N CA 51.286 - 177 N C 179.844 - 177 N CB 41.315 - 178 V HN 8.601 - 178 V N 117.846 - 178 V CA 59.450 - 178 V C 177.868 - 178 V CB 34.182 - 179 S HN 8.831 - 179 S N 119.894 - 179 S CA 61.545 - 179 S C 176.121 - 179 S CB 63.490 - 180 D HN 7.157 - 180 D N 112.140 - 180 D CA 52.969 - 180 D C 178.752 - 180 D CB 42.839 - 181 E HN 11.718 - 181 E N 121.591 - 181 E CA 61.708 - 181 E C 177.954 - 181 E CB 28.686 - 182 A HN 8.304 - 182 A N 121.470 - 182 A CA 54.818 - 182 A C 173.285 - 182 A CB 17.698 - 183 A HN 7.811 - 183 A N 120.459 - 183 A CA 53.022 - 183 A C 172.487 - 183 A CB 18.876 - 184 L HN 7.441 - 184 L N 119.307 - 184 L CA 57.805 - 184 L C 172.994 - 184 L CB 41.241 - 185 L HN 7.385 - 185 L N 118.147 - 185 L CA 58.733 - 185 L C 173.544 - 185 L CB 41.588 - 186 E HN 7.698 - 186 E N 115.848 - 186 E CA 57.875 - 186 E C 172.886 - 186 E CB 29.240 - 187 K HN 7.759 - 187 K N 115.476 - 187 K CA 54.103 - 187 K C 173.932 - 187 K CB 31.390 - 188 A HN 7.684 - 188 A N 122.071 - 188 A CA 55.965 - 188 A C 175.032 - 188 A CB 19.222 - 189 G HN 8.435 - 189 G N 106.084 - 189 G CA 45.806 - 189 G C 172.304 - 190 T HN 7.752 - 190 T N 119.479 - 190 T CA 65.127 - 190 T C 175.496 - 190 T CB 68.787 - 191 L HN 8.069 - 191 L N 122.071 - 191 L CA 58.199 - 191 L C 175.712 - 191 L CB 41.726 - 192 G HN 7.775 - 192 G N 104.728 - 192 G CA 46.761 - 192 G C 173.458 - 193 E HN 7.960 - 193 E N 120.452 - 193 E CA 59.186 - 193 E C 176.585 - 193 E CB 29.309 - 199 E HN 8.388 - 199 E N 125.321 - 199 E CA 56.204 - 199 E C 175.884 - 199 E CB 30.557 - 200 G HN 7.909 - 200 G N 116.356 - 200 G CA 45.309 - 200 G C 176.110 - -S2 -2 0.693922419183 A -3 0.691913091113 M -4 0.707923808669 G -5 0.734528299666 S -6 0.787950962817 L -7 0.846920556642 I -8 0.882683475065 D -9 0.890358717282 V -10 0.878642045711 V -11 0.868059872235 V -12 0.882009985906 V -13 0.900044048212 C -14 0.911668476433 D -15 0.890791554887 E -16 0.869954218204 S -17 0.861665060964 N -18 0.872321255053 S -19 0.886580173376 I -20 0.892274236491 Y -21 0.894636945671 P -22 0.890105191955 W -23 0.899228768827 D -24 0.9121753114 A -25 0.929395241641 V -26 0.925932523162 K -27 0.899066183252 N -28 0.878369711884 F -29 0.860429811079 L -30 0.865128328567 E -31 0.864526342654 K -32 0.87209849335 F -33 0.870945219631 V -34 0.867965319911 Q -35 0.855616962201 G -36 0.8516693119 L -43 0.878813097654 T -44 0.898384281255 Q -45 0.907171451314 V -46 0.919368615903 G -47 0.917531180333 L -48 0.916980736158 I -49 0.909457766104 Q -50 0.910178959768 Y -51 0.910916373568 A -52 0.906022657482 N -53 0.891633376545 N -54 0.873657819012 P -55 0.866699940421 R -56 0.867105243348 V -57 0.874147151698 V -58 0.873231138351 F -59 0.874015798234 N -60 0.877479242501 L -61 0.885928070023 N -62 0.890513718607 T -63 0.888010358957 Y -67 0.922504914562 E -68 0.917096381481 E -69 0.912874087521 M -70 0.916959631384 I -71 0.925801158339 V -72 0.926086230418 A -73 0.904966382471 T -74 0.853407487401 S -75 0.827197435348 Q -76 0.834269205993 T -77 0.872385386526 S -78 0.893409417354 Q -79 0.872083264438 Y -80 0.863912314517 G -81 0.860442594063 G -82 0.884482848276 D -83 0.893259364874 L -84 0.899323486482 T -85 0.901190250928 N -86 0.903539075613 T -87 0.908860854096 F -88 0.902347496745 G -89 0.89827300161 A -90 0.8867798355 I -91 0.87879267543 Q -92 0.882179795442 Y -93 0.894535210685 A -94 0.906753960522 R -95 0.901018514599 K -96 0.884519298421 Y -97 0.873954584661 A -98 0.862639847445 Y -99 0.858655091105 S -100 0.853387013798 A -101 0.854435367522 A -102 0.857053962807 S -103 0.86094611889 G -104 0.855034645119 G -105 0.843027454773 R -108 0.813548880531 A -109 0.831650641955 T -110 0.858318216912 K -111 0.891954231027 V -112 0.906868408738 M -113 0.900090695746 V -114 0.887492769182 V -115 0.889243598746 V -116 0.895764460136 T -117 0.90759539296 D -118 0.887350572016 G -119 0.876644366153 E -120 0.842084840054 S -121 0.825034817215 H -122 0.79688379719 D -123 0.786152193453 G -124 0.796120884831 S -125 0.824056595215 M -126 0.870545422508 L -127 0.899274009394 K -128 0.919387220591 A -129 0.923642258341 V -130 0.924244667759 I -131 0.923732968001 D -132 0.917020694725 Q -133 0.907810397695 C -134 0.886530071381 N -135 0.877123755713 H -136 0.857814330911 D -137 0.841328053537 N -138 0.807757270877 I -139 0.789315926363 L -140 0.790899077085 R -141 0.827620659684 F -142 0.865516152929 G -143 0.88775537387 I -144 0.856718183042 A -145 0.850078611371 V -146 0.86051871165 L -147 0.906947008872 G -148 0.929122941404 Y -149 0.933378423482 L -150 0.919462368372 N -151 0.902746753809 R -152 0.872824098317 N -153 0.858729303559 A -154 0.835602091441 L -155 0.824702755408 D -156 0.817189124835 T -157 0.841518614448 K -158 0.875052089646 N -159 0.902871349094 L -160 0.910228036428 I -161 0.905292960415 K -162 0.904988763806 E -163 0.90181920999 I -164 0.909299949842 K -165 0.897199982415 A -166 0.878353707277 I -167 0.853944409901 A -168 0.851568863668 S -169 0.864377011393 I -170 0.881235734671 P -171 0.881892450964 T -172 0.868221979309 E -173 0.855793057551 R -174 0.862845177426 Y -175 0.883882892047 F -176 0.905456042325 F -177 0.910184517101 N -178 0.908939090075 V -179 0.914976171049 S -180 0.926714774693 D -181 0.935687983159 E -182 0.930062378832 A -183 0.925167255187 A -184 0.922536482285 L -185 0.923978387304 L -186 0.92008023665 E -187 0.907316155532 K -188 0.891001643789 A -189 0.870470275731 G -190 0.861994400854 T -191 0.854084787988 L -192 0.845576908798 G -193 0.838076443702 E -199 0.346457083697 E -200 0.307131178455 G - -pH -6.50 diff --git a/train_model/shifts/5756.tab b/train_model/shifts/5756.tab deleted file mode 100644 index a6b71a9..0000000 --- a/train_model/shifts/5756.tab +++ /dev/null @@ -1,1263 +0,0 @@ -REMARK 119 E N 124.653 61.563 31.871 -REMARK 119 E HN 8.880 61.563 31.871 -REMARK 119 E CA 58.600 61.563 31.871 -REMARK 119 E HA 3.940 61.563 31.871 -REMARK 119 E CB 29.700 61.563 31.871 -REMARK 119 E CG 35.700 61.563 31.871 -REMARK 119 E C 177.500 61.563 31.871 -REMARK 120 D N 118.253 66.553 31.871 -REMARK 120 D HN 8.280 66.553 31.871 -REMARK 120 D CA 56.400 66.553 31.871 -REMARK 120 D HA 4.520 66.553 31.871 -REMARK 120 D CB 41.000 66.553 31.871 -REMARK 120 D C 177.400 66.553 31.871 -REMARK 121 K N 117.453 61.930 31.871 -REMARK 121 K HN 7.660 61.930 31.871 -REMARK 121 K CA 56.300 61.930 31.871 -REMARK 121 K HA 4.080 61.930 31.871 -REMARK 121 K CB 32.700 61.930 31.871 -REMARK 121 K CG 24.700 61.930 31.871 -REMARK 121 K C 176.200 61.930 31.871 -REMARK 122 K N 116.553 54.093 31.871 -REMARK 122 K HN 8.160 54.093 31.871 -REMARK 122 K CA 56.600 54.093 31.871 -REMARK 122 K HA 4.040 54.093 31.871 -REMARK 122 K CB 29.300 54.093 31.871 -REMARK 122 K CG 24.700 54.093 31.871 -REMARK 122 K C 176.200 54.093 31.871 -REMARK 138 T N 116.053 52.237 31.871 -REMARK 138 T HN 8.560 52.237 31.871 -REMARK 138 T CA 60.300 52.237 31.871 -REMARK 138 T HA 4.550 52.237 31.871 -REMARK 138 T CB 71.900 52.237 31.871 -REMARK 138 T C 175.000 52.237 31.871 -REMARK 139 G N 109.753 52.333 31.871 -REMARK 139 G HN 8.680 52.333 31.871 -REMARK 139 G CA 46.500 52.333 31.871 -REMARK 139 G HA2 3.830 52.333 31.871 -REMARK 139 G HA3 4.010 52.333 31.871 -REMARK 139 G C 175.600 52.333 31.871 -REMARK 140 E N 124.653 52.890 31.871 -REMARK 140 E HN 8.970 52.890 31.871 -REMARK 140 E CA 59.100 52.890 31.871 -REMARK 140 E HA 4.100 52.890 31.871 -REMARK 140 E CB 29.100 52.890 31.871 -REMARK 140 E CG 36.400 52.890 31.871 -REMARK 140 E C 178.800 52.890 31.871 -REMARK 172 V N 126.053 51.123 31.871 -REMARK 172 V HN 8.310 51.123 31.871 -REMARK 172 V CA 61.000 51.123 31.871 -REMARK 172 V HA 4.080 51.123 31.871 -REMARK 172 V CB 33.200 51.123 31.871 -REMARK 172 V C 176.400 51.123 31.871 -REMARK 173 N N 125.553 61.633 31.871 -REMARK 173 N HN 9.120 61.633 31.871 -REMARK 173 N CA 53.200 61.633 31.871 -REMARK 173 N HA 4.700 61.633 31.871 -REMARK 173 N CB 38.700 61.633 31.871 -REMARK 173 N C 175.200 61.633 31.871 - -DATA SEQUENCE DVYHDGAcPE VKPVDNFDWS QYHGKWWEVA KYPSPNGKYG KcGWAEYTPE -DATA SEQUENCE GKSVKVSRYD VIHGKEYFME GTAYPVGDSK IGKIYHSRTV GGYTKKTVFN -DATA SEQUENCE VLSTDNKNYI IGYScRYDED KKGHWDHVWV LSRSMVLTGE AKTAVENYLI -DATA SEQUENCE GSPVVDSQKL VYSDFSEAAc KVNNSNWSHP QFEK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 V N 119.853 - 2 V HN 9.460 - 2 V CA 61.100 - 2 V HA 4.460 - 2 V CB 35.300 - 2 V C 173.700 - 3 Y N 128.753 - 3 Y HN 8.260 - 3 Y CA 57.500 - 3 Y HA 4.100 - 3 Y CB 38.400 - 3 Y C 174.800 - 4 H N 124.253 - 4 H HN 7.590 - 4 H CA 53.300 - 4 H HA 4.080 - 4 H CB 32.300 - 4 H C 172.000 - 5 D N 120.453 - 5 D HN 8.230 - 5 D CA 55.300 - 5 D HA 4.500 - 5 D CB 42.100 - 5 D C 176.900 - 6 G N 108.153 - 6 G HN 8.350 - 6 G CA 44.600 - 6 G HA2 3.980 - 6 G HA3 4.450 - 6 G C 175.300 - 7 A N 123.653 - 7 A HN 8.490 - 7 A CA 51.800 - 7 A HA 4.160 - 7 A CB 19.000 - 7 A C 178.000 - 8 c N 116.953 - 8 c HN 8.200 - 8 c CA 55.900 - 8 c HA 3.290 - 8 c CB 41.300 - 9 P CA 62.000 - 9 P HA 4.300 - 9 P CB 31.800 - 9 P CG 27.100 - 9 P C 175.800 - 10 E N 121.353 - 10 E HN 8.330 - 10 E CA 55.900 - 10 E HA 4.240 - 10 E CB 29.100 - 10 E CG 35.900 - 10 E C 176.100 - 11 V N 120.553 - 11 V HN 8.050 - 11 V CA 59.600 - 11 V HA 4.300 - 11 V CB 34.400 - 11 V C 174.300 - 12 K N 125.653 - 12 K HN 8.530 - 12 K CA 52.100 - 12 K HA 4.830 - 12 K CB 33.000 - 12 K CG 24.200 - 13 P CA 61.400 - 13 P HA 4.560 - 13 P CB 33.000 - 13 P CG 26.700 - 13 P C 176.800 - 14 V N 112.153 - 14 V HN 7.950 - 14 V CA 62.000 - 14 V HA 4.240 - 14 V CB 31.700 - 14 V C 175.000 - 15 D N 118.153 - 15 D HN 8.150 - 15 D CA 52.900 - 15 D HA 5.020 - 15 D CB 41.100 - 15 D C 175.700 - 16 N N 119.553 - 16 N HN 7.850 - 16 N CA 51.500 - 16 N HA 4.760 - 16 N CB 37.900 - 16 N C 176.200 - 17 F N 126.053 - 17 F HN 9.810 - 17 F CA 59.500 - 17 F HA 4.210 - 17 F CB 38.600 - 17 F C 174.700 - 18 D N 125.953 - 18 D HN 7.420 - 18 D CA 51.200 - 18 D HA 4.590 - 18 D CB 39.500 - 18 D C 175.100 - 19 W N 126.453 - 19 W HN 8.600 - 19 W CA 59.500 - 19 W HA 3.870 - 19 W CB 29.600 - 19 W C 175.000 - 20 S N 113.653 - 20 S HN 8.120 - 20 S CA 60.900 - 20 S HA 4.140 - 20 S CB 62.700 - 20 S C 175.500 - 21 Q N 119.253 - 21 Q HN 7.560 - 21 Q CA 55.400 - 21 Q HA 4.220 - 21 Q CB 27.700 - 21 Q CG 36.100 - 21 Q C 176.000 - 22 Y N 124.253 - 22 Y HN 7.330 - 22 Y CA 55.100 - 22 Y HA 4.260 - 22 Y CB 35.900 - 22 Y C 173.200 - 23 H N 116.353 - 23 H HN 7.990 - 23 H CA 55.300 - 23 H HA 4.980 - 23 H CB 31.900 - 23 H C 175.500 - 24 G N 113.353 - 24 G HN 9.200 - 24 G CA 45.100 - 24 G HA2 4.060 - 24 G HA3 4.180 - 24 G C 172.200 - 25 K N 121.953 - 25 K HN 8.360 - 25 K CA 56.100 - 25 K HA 4.970 - 25 K CB 33.900 - 25 K CG 25.000 - 28 E CA 55.500 - 28 E HA 5.310 - 28 E CB 30.000 - 28 E CG 34.000 - 28 E C 175.000 - 29 V N 122.353 - 29 V HN 8.560 - 29 V CA 63.700 - 29 V HA 4.720 - 29 V CB 32.200 - 29 V C 175.900 - 30 A N 119.553 - 30 A HN 7.940 - 30 A CA 51.300 - 30 A HA 5.260 - 30 A CB 21.600 - 30 A C 177.200 - 31 K N 113.453 - 31 K HN 8.120 - 31 K CA 55.700 - 31 K HA 4.990 - 31 K CB 34.000 - 31 K CG 25.000 - 31 K C 176.200 - 32 Y N 118.853 - 32 Y HN 7.490 - 32 Y CA 52.700 - 32 Y HA 5.270 - 32 Y CB 36.100 - 33 P CA 61.900 - 33 P HA 3.530 - 33 P CB 32.400 - 33 P CG 27.300 - 33 P C 174.500 - 34 S N 113.353 - 34 S HN 6.450 - 34 S CA 56.600 - 34 S HA 5.150 - 34 S CB 64.300 - 35 P CA 64.100 - 35 P HA 4.500 - 35 P CB 32.400 - 35 P CG 27.600 - 36 N N 115.653 - 36 N HN 8.670 - 36 N CA 53.500 - 36 N HA 4.530 - 36 N CB 37.500 - 36 N C 176.200 - 37 G N 106.253 - 37 G HN 8.470 - 37 G CA 46.100 - 37 G HA2 3.860 - 37 G HA3 4.110 - 37 G C 174.900 - 38 K N 122.053 - 38 K HN 7.520 - 38 K CA 55.100 - 38 K HA 4.180 - 38 K CB 30.100 - 38 K CG 25.000 - 38 K C 173.900 - 39 Y N 117.853 - 39 Y HN 7.830 - 39 Y CA 56.100 - 39 Y HA 4.490 - 39 Y CB 39.600 - 39 Y C 173.200 - 40 G N 111.153 - 40 G HN 9.050 - 40 G CA 44.200 - 40 G HA2 3.910 - 40 G HA3 4.440 - 40 G C 173.800 - 41 K N 119.753 - 41 K HN 8.310 - 41 K CA 54.700 - 41 K HA 4.820 - 41 K CB 34.200 - 41 K CG 25.200 - 41 K C 174.400 - 42 c N 122.453 - 42 c HN 9.180 - 42 c CA 57.200 - 42 c HA 4.970 - 42 c CB 49.300 - 42 c C 172.500 - 43 G N 111.353 - 43 G HN 8.730 - 43 G CA 46.000 - 43 G HA2 3.880 - 43 G HA3 5.320 - 43 G C 173.400 - 44 W N 116.853 - 44 W HN 8.580 - 44 W CA 56.100 - 44 W HA 5.160 - 44 W CB 31.800 - 44 W C 173.100 - 45 A N 121.753 - 45 A HN 9.410 - 45 A CA 50.400 - 45 A HA 5.270 - 45 A CB 23.500 - 45 A C 175.000 - 46 E N 120.653 - 46 E HN 8.940 - 46 E CA 54.600 - 46 E HA 5.090 - 46 E CB 33.000 - 46 E CG 34.000 - 46 E C 175.400 - 47 Y N 126.253 - 47 Y HN 8.680 - 47 Y CA 55.700 - 47 Y HA 5.410 - 47 Y CB 39.800 - 47 Y C 176.400 - 48 T N 122.353 - 48 T HN 9.390 - 48 T CA 59.600 - 48 T HA 5.050 - 48 T CB 71.000 - 49 P CA 63.900 - 49 P HA 4.710 - 49 P CB 32.400 - 49 P CG 27.300 - 49 P C 174.400 - 50 E N 125.753 - 50 E HN 8.650 - 50 E CA 55.600 - 50 E HA 4.550 - 50 E CB 30.700 - 50 E CG 36.300 - 50 E C 175.700 - 51 G N 115.453 - 51 G HN 8.810 - 51 G CA 46.800 - 51 G HA2 3.690 - 51 G HA3 4.180 - 51 G C 175.300 - 52 K N 127.853 - 52 K HN 8.950 - 52 K CA 56.500 - 52 K HA 4.440 - 52 K CB 32.300 - 52 K CG 25.000 - 52 K C 175.600 - 53 S N 112.953 - 53 S HN 7.930 - 53 S CA 56.900 - 53 S HA 5.540 - 53 S CB 66.100 - 53 S C 174.200 - 54 V N 117.553 - 54 V HN 9.560 - 54 V CA 60.600 - 54 V HA 4.940 - 54 V CB 35.300 - 54 V C 174.800 - 55 K N 126.153 - 55 K HN 9.110 - 55 K CA 56.100 - 55 K HA 4.730 - 55 K CB 32.500 - 55 K CG 24.700 - 55 K C 175.700 - 56 V N 126.953 - 56 V HN 8.850 - 56 V CA 61.000 - 56 V HA 4.370 - 56 V CB 33.600 - 56 V C 175.200 - 57 S N 124.053 - 57 S HN 8.680 - 57 S CA 56.900 - 57 S HA 4.990 - 57 S CB 64.000 - 57 S C 172.700 - 58 R N 125.753 - 58 R HN 8.770 - 58 R CA 54.300 - 58 R HA 4.750 - 58 R CB 33.200 - 58 R CG 28.400 - 58 R C 173.400 - 59 Y N 124.553 - 59 Y HN 8.230 - 59 Y CA 55.800 - 59 Y HA 4.950 - 59 Y CB 41.400 - 59 Y C 174.500 - 60 D N 122.253 - 60 D HN 8.000 - 60 D CA 53.000 - 60 D HA 4.930 - 60 D CB 45.600 - 61 V CA 62.000 - 61 V HA 4.640 - 61 V CB 33.500 - 61 V C 176.700 - 62 I N 128.153 - 62 I HN 9.190 - 62 I CA 60.900 - 62 I HA 4.030 - 62 I CB 39.400 - 62 I C 176.000 - 63 H N 129.153 - 63 H HN 9.780 - 63 H CA 56.700 - 63 H HA 4.280 - 63 H CB 28.500 - 63 H C 175.600 - 64 G N 103.327 - 64 G HN 8.390 - 64 G CA 45.400 - 64 G HA2 4.160 - 64 G HA3 3.910 - 64 G C 173.300 - 65 K N 121.053 - 65 K HN 7.780 - 65 K CA 54.200 - 65 K HA 4.720 - 65 K CB 34.600 - 65 K CG 24.900 - 65 K C 174.500 - 66 E N 123.153 - 66 E HN 8.670 - 66 E CA 56.500 - 66 E HA 4.430 - 66 E CB 31.600 - 66 E CG 37.800 - 66 E C 178.900 - 67 Y N 124.653 - 67 Y HN 8.740 - 67 Y CA 57.600 - 67 Y HA 4.500 - 67 Y CB 40.800 - 67 Y C 173.200 - 68 F N 122.853 - 68 F HN 8.250 - 68 F CA 55.500 - 68 F HA 5.300 - 68 F CB 42.000 - 68 F C 174.900 - 69 M N 124.253 - 69 M HN 8.430 - 69 M CA 54.500 - 69 M HA 4.470 - 69 M CB 35.800 - 69 M CG 31.600 - 69 M C 173.500 - 70 E N 123.653 - 70 E HN 8.440 - 70 E CA 54.300 - 70 E HA 5.410 - 70 E CB 33.100 - 70 E CG 36.500 - 70 E C 176.000 - 71 G N 111.053 - 71 G HN 8.670 - 71 G CA 45.200 - 71 G HA2 4.110 - 71 G HA3 4.640 - 71 G C 172.800 - 72 T N 116.953 - 72 T HN 8.940 - 72 T CA 61.200 - 72 T HA 5.440 - 72 T CB 72.300 - 72 T C 175.000 - 73 A N 126.553 - 73 A HN 9.580 - 73 A CA 50.500 - 73 A HA 6.040 - 73 A CB 22.100 - 73 A C 176.500 - 74 Y N 116.953 - 74 Y HN 8.410 - 74 Y CA 55.200 - 74 Y HA 5.210 - 74 Y CB 36.700 - 75 P CA 63.200 - 75 P HA 4.310 - 75 P CB 31.900 - 75 P CG 27.300 - 75 P C 176.200 - 76 V N 121.853 - 76 V HN 7.810 - 76 V CA 64.600 - 76 V HA 3.620 - 76 V CB 31.800 - 76 V C 177.100 - 77 G N 109.353 - 77 G HN 8.390 - 77 G CA 44.900 - 77 G HA2 3.480 - 77 G HA3 4.190 - 77 G C 172.800 - 78 D N 130.053 - 78 D HN 8.620 - 78 D CA 55.000 - 78 D HA 4.440 - 78 D CB 42.100 - 78 D C 175.300 - 79 S N 124.753 - 79 S HN 8.790 - 79 S CA 60.900 - 79 S HA 4.080 - 79 S CB 62.800 - 79 S C 174.200 - 80 K N 119.053 - 80 K HN 8.230 - 80 K CA 56.900 - 80 K HA 5.140 - 80 K CB 32.300 - 80 K CG 25.000 - 80 K C 177.500 - 81 I N 117.853 - 81 I HN 7.630 - 81 I CA 58.800 - 81 I HA 4.550 - 81 I CB 36.300 - 81 I C 179.000 - 82 G N 114.753 - 82 G HN 9.140 - 82 G CA 48.000 - 82 G HA2 3.810 - 82 G HA3 3.050 - 82 G C 172.500 - 83 K N 126.853 - 83 K HN 8.710 - 83 K CA 56.000 - 83 K HA 4.670 - 83 K CB 34.500 - 83 K CG 25.000 - 83 K C 175.200 - 84 I N 128.753 - 84 I HN 8.710 - 84 I CA 60.900 - 84 I HA 4.090 - 84 I CB 42.400 - 84 I C 174.200 - 85 Y N 125.553 - 85 Y HN 9.070 - 85 Y CA 57.600 - 85 Y HA 5.160 - 85 Y CB 39.300 - 85 Y C 175.800 - 86 H N 121.053 - 86 H HN 9.240 - 86 H CA 54.900 - 86 H HA 5.320 - 86 H CB 32.500 - 86 H C 174.900 - 87 S N 121.353 - 87 S HN 9.270 - 87 S CA 56.400 - 87 S HA 5.420 - 87 S CB 65.200 - 87 S C 173.000 - 88 R N 123.653 - 88 R HN 8.540 - 88 R CA 54.800 - 88 R HA 4.870 - 88 R CB 33.500 - 88 R CG 26.700 - 88 R C 173.500 - 89 T N 121.053 - 89 T HN 8.960 - 89 T CA 61.800 - 89 T HA 4.970 - 89 T CB 69.500 - 89 T C 174.000 - 90 V N 127.353 - 90 V HN 8.820 - 90 V CA 61.400 - 90 V HA 4.300 - 90 V CB 34.100 - 90 V C 176.800 - 91 G N 118.453 - 91 G HN 9.210 - 91 G CA 46.700 - 91 G HA2 3.840 - 91 G HA3 3.840 - 91 G C 175.100 - 92 G N 106.553 - 92 G HN 8.370 - 92 G CA 44.600 - 92 G HA2 3.560 - 92 G HA3 3.950 - 92 G C 172.800 - 93 Y N 120.753 - 93 Y HN 7.780 - 93 Y CA 56.900 - 93 Y HA 4.830 - 93 Y CB 40.500 - 93 Y C 174.600 - 94 T N 121.253 - 94 T HN 8.700 - 94 T CA 62.400 - 94 T HA 4.740 - 94 T CB 69.500 - 94 T C 173.600 - 95 K N 128.553 - 95 K HN 8.940 - 95 K CA 54.800 - 95 K HA 4.620 - 95 K CB 34.600 - 95 K CG 24.700 - 95 K C 174.800 - 96 K N 126.453 - 96 K HN 8.810 - 96 K CA 55.000 - 96 K HA 5.410 - 96 K CB 34.700 - 96 K CG 24.300 - 96 K C 175.700 - 97 T N 118.653 - 97 T HN 9.080 - 97 T CA 60.500 - 97 T HA 4.800 - 97 T CB 71.800 - 97 T C 172.800 - 98 V N 122.853 - 98 V HN 8.720 - 98 V CA 61.900 - 98 V HA 4.700 - 98 V CB 33.500 - 99 F N 128.553 - 99 F HN 9.720 - 99 F CA 55.500 - 99 F HA 5.010 - 99 F CB 41.000 - 100 N N 119.653 - 100 N HN 9.250 - 100 N CA 51.600 - 100 N HA 5.540 - 100 N CB 43.300 - 100 N C 174.400 - 101 V N 123.453 - 101 V HN 9.310 - 101 V CA 62.000 - 101 V HA 4.120 - 101 V CB 31.100 - 101 V C 174.800 - 102 L N 126.353 - 102 L HN 8.540 - 102 L CA 55.300 - 102 L HA 4.120 - 102 L CB 41.300 - 102 L CG 26.500 - 102 L C 177.400 - 103 S N 108.053 - 103 S HN 6.870 - 103 S CA 56.800 - 103 S HA 4.290 - 103 S CB 63.200 - 103 S C 172.500 - 104 T N 121.553 - 104 T HN 8.520 - 104 T CA 61.200 - 104 T HA 3.830 - 104 T CB 68.100 - 104 T C 169.900 - 105 D N 123.853 - 105 D HN 6.850 - 105 D CA 52.600 - 105 D HA 4.840 - 105 D CB 40.600 - 105 D C 176.500 - 106 N N 115.453 - 106 N HN 9.520 - 106 N CA 54.900 - 106 N HA 4.270 - 106 N CB 38.200 - 106 N C 174.200 - 107 K N 113.753 - 107 K HN 7.990 - 107 K CA 59.100 - 107 K HA 4.380 - 107 K CB 36.700 - 107 K CG 24.300 - 107 K C 174.700 - 108 N N 118.753 - 108 N HN 10.990 - 108 N CA 55.300 - 108 N HA 5.090 - 108 N CB 42.500 - 108 N C 175.300 - 109 Y N 117.453 - 109 Y HN 8.540 - 109 Y CA 57.300 - 109 Y HA 6.500 - 109 Y CB 42.300 - 109 Y C 173.000 - 110 I N 122.753 - 110 I HN 9.130 - 110 I CA 62.100 - 110 I HA 4.040 - 110 I CB 44.800 - 110 I C 176.100 - 111 I N 125.953 - 111 I HN 8.650 - 111 I CA 61.000 - 111 I HA 5.040 - 111 I CB 38.700 - 113 Y CA 56.700 - 113 Y HA 5.550 - 113 Y CB 44.100 - 113 Y C 174.500 - 114 S N 124.653 - 114 S HN 8.740 - 114 S CA 56.600 - 114 S HA 4.760 - 114 S CB 67.300 - 114 S C 170.700 - 115 c N 120.553 - 115 c HN 8.800 - 115 c CA 56.200 - 115 c HA 5.250 - 115 c CB 45.000 - 115 c C 172.900 - 116 R N 130.353 - 116 R HN 9.170 - 116 R CA 54.400 - 116 R HA 5.050 - 116 R CB 33.100 - 116 R CG 27.400 - 116 R C 174.400 - 117 Y N 127.653 - 117 Y HN 9.320 - 117 Y CA 58.400 - 117 Y HA 4.850 - 117 Y CB 40.000 - 117 Y C 174.300 - 118 D N 129.653 - 118 D HN 8.930 - 118 D CA 52.600 - 118 D HA 4.840 - 118 D CB 42.800 - 118 D C 175.400 - 123 G N 107.353 - 123 G HN 7.300 - 123 G CA 44.800 - 123 G HA2 4.100 - 123 G HA3 5.190 - 123 G C 171.400 - 124 H N 112.853 - 124 H HN 8.780 - 124 H CA 53.700 - 124 H HA 5.750 - 124 H CB 33.600 - 124 H C 170.600 - 125 W N 120.053 - 125 W HN 9.150 - 125 W CA 54.800 - 125 W HA 5.340 - 125 W CB 31.300 - 125 W C 176.800 - 126 D N 125.153 - 126 D HN 9.720 - 126 D CA 52.400 - 126 D HA 5.650 - 126 D CB 44.800 - 126 D C 175.100 - 127 H N 119.653 - 127 H HN 8.690 - 127 H CA 57.100 - 127 H HA 5.130 - 127 H CB 34.400 - 130 V CA 61.300 - 130 V HA 4.920 - 130 V CB 32.900 - 130 V C 172.400 - 131 L N 126.253 - 131 L HN 9.600 - 131 L CA 52.600 - 131 L HA 5.980 - 131 L CB 45.100 - 131 L CG 27.000 - 131 L C 177.300 - 132 S N 114.653 - 132 S HN 9.880 - 132 S CA 55.300 - 132 S HA 6.250 - 132 S CB 66.600 - 132 S C 175.800 - 133 R N 128.153 - 133 R HN 8.560 - 133 R CA 57.700 - 133 R HA 3.980 - 133 R CB 30.800 - 133 R CG 27.300 - 133 R C 176.400 - 134 S N 112.353 - 134 S HN 8.080 - 134 S CA 56.000 - 134 S HA 4.750 - 134 S CB 64.900 - 134 S C 174.300 - 135 M N 122.753 - 135 M HN 8.150 - 135 M CA 58.600 - 135 M HA 5.100 - 135 M CB 33.600 - 135 M CG 34.000 - 135 M C 173.600 - 136 V N 111.953 - 136 V HN 7.020 - 136 V CA 59.700 - 136 V HA 4.180 - 136 V CB 34.200 - 136 V C 176.400 - 137 L N 129.153 - 137 L HN 9.140 - 137 L CA 55.000 - 137 L HA 4.400 - 137 L CB 42.900 - 137 L CG 26.900 - 137 L C 176.100 - 141 A N 123.353 - 141 A HN 8.280 - 141 A CA 55.100 - 141 A HA 4.260 - 141 A CB 19.100 - 141 A C 178.000 - 142 K N 117.753 - 142 K HN 7.160 - 142 K CA 59.600 - 142 K HA 3.610 - 142 K CB 31.900 - 142 K CG 24.600 - 142 K C 177.700 - 143 T N 114.653 - 143 T HN 7.760 - 143 T CA 65.900 - 143 T HA 3.840 - 143 T CB 68.800 - 143 T C 175.600 - 144 A N 124.253 - 144 A HN 8.060 - 144 A CA 55.200 - 144 A HA 4.100 - 144 A CB 18.000 - 144 A C 181.100 - 145 V N 120.153 - 145 V HN 8.020 - 145 V CA 66.700 - 145 V HA 3.240 - 145 V CB 31.600 - 145 V C 177.500 - 146 E N 118.753 - 146 E HN 8.380 - 146 E CA 60.000 - 146 E HA 3.850 - 146 E CB 28.900 - 146 E CG 36.500 - 146 E C 179.000 - 147 N N 116.553 - 147 N HN 8.550 - 147 N CA 55.400 - 147 N HA 4.420 - 147 N CB 37.800 - 147 N C 178.100 - 148 Y N 121.053 - 148 Y HN 8.030 - 148 Y CA 62.000 - 148 Y HA 3.990 - 148 Y CB 37.700 - 148 Y C 178.000 - 149 L N 117.853 - 149 L HN 8.410 - 149 L CA 57.800 - 149 L HA 3.660 - 149 L CB 41.700 - 149 L CG 26.100 - 149 L C 179.400 - 150 I N 117.053 - 150 I HN 7.890 - 150 I CA 63.700 - 150 I HA 3.880 - 150 I CB 37.800 - 150 I C 177.400 - 151 G N 106.053 - 151 G HN 7.070 - 151 G CA 44.400 - 151 G HA2 3.630 - 151 G HA3 4.200 - 151 G C 174.600 - 152 S N 115.153 - 152 S HN 7.000 - 152 S CA 55.600 - 152 S HA 4.390 - 152 S CB 64.600 - 153 P CA 63.000 - 153 P HA 4.640 - 153 P CB 31.900 - 153 P CG 26.700 - 153 P C 176.500 - 154 V N 114.253 - 154 V HN 7.310 - 154 V CA 62.200 - 154 V HA 4.050 - 154 V CB 33.500 - 154 V C 174.700 - 155 V N 119.653 - 155 V HN 7.250 - 155 V CA 62.200 - 155 V HA 3.810 - 155 V CB 33.100 - 155 V C 174.200 - 156 D N 126.953 - 156 D HN 8.500 - 156 D CA 51.800 - 156 D HA 4.890 - 156 D CB 40.300 - 156 D C 177.200 - 157 S N 121.253 - 157 S HN 8.890 - 157 S CA 61.800 - 157 S HA 4.950 - 157 S CB 62.100 - 157 S C 176.500 - 158 Q N 119.753 - 158 Q HN 8.430 - 158 Q CA 57.400 - 158 Q HA 4.260 - 158 Q CB 28.000 - 158 Q CG 34.100 - 158 Q C 177.000 - 159 K N 116.653 - 159 K HN 7.600 - 159 K CA 55.100 - 159 K HA 4.260 - 159 K CB 33.500 - 159 K CG 25.300 - 159 K C 176.600 - 160 L N 117.053 - 160 L HN 6.920 - 160 L CA 56.100 - 160 L HA 4.070 - 160 L CB 42.900 - 160 L CG 26.800 - 160 L C 176.100 - 161 V N 121.053 - 161 V HN 9.010 - 161 V CA 60.600 - 161 V HA 4.430 - 161 V CB 33.500 - 161 V C 176.600 - 162 Y N 128.753 - 162 Y HN 9.220 - 162 Y CA 58.000 - 162 Y HA 5.150 - 162 Y CB 39.200 - 162 Y C 176.700 - 163 S N 119.953 - 163 S HN 8.660 - 163 S CA 58.100 - 163 S HA 4.490 - 163 S CB 64.600 - 163 S C 172.700 - 164 D N 120.953 - 164 D HN 8.210 - 164 D CA 52.800 - 164 D HA 4.830 - 164 D CB 41.300 - 164 D C 176.400 - 165 F N 116.453 - 165 F HN 8.240 - 165 F CA 60.200 - 165 F HA 4.220 - 165 F CB 36.300 - 165 F C 174.900 - 166 S N 113.953 - 166 S HN 7.730 - 166 S CA 58.000 - 166 S HA 4.290 - 166 S CB 64.800 - 166 S C 174.300 - 167 E N 121.053 - 167 E HN 8.720 - 167 E CA 59.300 - 167 E HA 3.920 - 167 E CB 29.400 - 167 E CG 34.000 - 167 E C 179.000 - 168 A N 119.253 - 168 A HN 8.290 - 168 A CA 54.700 - 168 A HA 4.060 - 168 A CB 18.300 - 168 A C 179.900 - 169 A N 120.253 - 169 A HN 7.850 - 169 A CA 54.300 - 169 A HA 4.140 - 169 A CB 19.700 - 169 A C 179.600 - 170 c N 112.753 - 170 c HN 7.950 - 170 c CA 54.100 - 170 c HA 4.770 - 170 c CB 43.300 - 170 c C 173.900 - 171 K N 122.353 - 171 K HN 7.450 - 171 K CA 57.500 - 171 K HA 4.080 - 171 K CB 32.300 - 171 K CG 24.700 - 171 K C 175.600 - 174 N N 120.253 - 174 N HN 8.520 - 174 N CA 53.100 - 174 N HA 4.710 - 174 N CB 38.800 - 174 N C 175.100 - 175 S N 116.353 - 175 S HN 8.320 - 175 S CA 58.700 - 175 S HA 4.380 - 175 S CB 63.500 - 175 S C 174.400 - 176 N N 120.653 - 176 N HN 8.460 - 176 N CA 53.400 - 176 N HA 4.670 - 176 N CB 38.500 - 176 N C 174.900 - 177 W N 121.353 - 177 W HN 8.010 - 177 W CA 57.400 - 177 W HA 4.610 - 177 W CB 29.600 - 177 W C 175.900 - 178 S N 117.453 - 178 S HN 7.990 - 178 S CA 57.800 - 178 S HA 4.290 - 178 S CB 63.500 - 178 S C 173.300 - 179 H N 121.453 - 179 H HN 8.070 - 179 H CA 54.000 - 179 H HA 4.640 - 179 H CB 29.600 - 180 P CA 63.300 - 180 P HA 4.300 - 180 P CB 31.800 - 180 P CG 27.300 - 180 P C 176.800 - 181 Q N 121.053 - 181 Q HN 8.610 - 181 Q CA 55.900 - 181 Q HA 4.210 - 181 Q CB 29.200 - 181 Q CG 33.300 - 181 Q C 175.600 - 182 F N 120.653 - 182 F HN 8.120 - 182 F CA 57.300 - 182 F HA 4.630 - 182 F CB 39.500 - 182 F C 175.400 - 183 E N 122.953 - 183 E HN 8.260 - 183 E CA 56.300 - 183 E HA 4.220 - 183 E CB 30.500 - 183 E CG 33.400 - 183 E C 175.100 - 184 K N 127.453 - 184 K HN 7.880 - 184 K CA 57.600 - 184 K HA 4.080 - 184 K CB 33.300 - 184 K CG 24.600 - -S2 -2 0.851942647253 V -3 0.852508370309 Y -4 0.855730764985 H -5 0.813811528314 D -6 0.799638664122 G -7 0.791491543835 A -8 0.80760187512 C -9 0.765055024311 P -10 0.743266450485 E -11 0.746048974972 V -12 0.777020623959 K -13 0.778435936333 P -14 0.762116002808 V -15 0.767017682178 D -16 0.782440898327 N -17 0.81298172827 F -18 0.828061188625 D -19 0.835560525333 W -20 0.829078494763 S -21 0.819775455647 Q -22 0.826194358626 Y -23 0.81416551344 H -24 0.814453542112 G -25 0.816377681068 K -28 0.870869018863 E -29 0.872992175085 V -30 0.881126534938 A -31 0.88335963956 K -32 0.88949757681 Y -33 0.871962047191 P -34 0.815845292504 S -35 0.73028024398 P -36 0.697224953304 N -37 0.719334754166 G -38 0.784534149096 K -39 0.825805920933 Y -40 0.843513878821 G -41 0.866453362108 K -42 0.888231746973 C -43 0.902212852243 G -44 0.908327748905 W -45 0.911759964106 A -46 0.904516864851 E -47 0.891754154533 Y -48 0.865775142559 T -49 0.83887908677 P -50 0.803461902077 E -51 0.801676394174 G -52 0.822238130865 K -53 0.859111841903 S -54 0.867556342871 V -55 0.851482999349 K -56 0.849636818666 V -57 0.856307933482 S -58 0.863888537669 R -59 0.847107813662 Y -60 0.808828660002 D -61 0.796055572671 V -62 0.771718912963 I -63 0.78787372268 H -64 0.78695701008 G -65 0.815972454571 K -66 0.824754917852 E -67 0.835448321464 Y -68 0.848267266102 F -69 0.84747528734 M -70 0.853359876197 E -71 0.856149006305 G -72 0.877728355304 T -73 0.879975042408 A -74 0.834370082926 Y -75 0.7770451898 P -76 0.764507378636 V -77 0.789810805804 G -78 0.834744154963 D -79 0.851962270643 S -80 0.86609409599 K -81 0.874997330417 I -82 0.871068356438 G -83 0.845059747494 K -84 0.815697330497 I -85 0.816416167758 Y -86 0.840903887613 H -87 0.873229536686 S -88 0.862920835225 R -89 0.831805618679 T -90 0.787405421281 V -91 0.766311222721 G -92 0.758822141552 G -93 0.785676648707 Y -94 0.820453538882 T -95 0.861346445466 K -96 0.875209095868 K -97 0.874181341151 T -98 0.871138222544 V -99 0.868249959755 F -100 0.840958155424 N -101 0.815919612688 V -102 0.815677139654 L -103 0.847153149586 S -104 0.873915470406 T -105 0.866675619842 D -106 0.861969056684 N -107 0.87556822778 K -108 0.89416423993 N -109 0.900437558307 Y -110 0.871627900607 I -111 0.869999785442 I -113 0.905081264329 Y -114 0.91380394242 S -115 0.910977465758 C -116 0.887235163174 R -117 0.838443931699 Y -118 0.792114063417 D -123 0.904923675092 G -124 0.91108272601 H -125 0.902641895506 W -126 0.895635924276 D -127 0.891595761565 H -130 0.930319786274 V -131 0.932248120785 L -132 0.918402140017 S -133 0.885125654336 R -134 0.867673851456 S -135 0.853522848103 M -136 0.829884846517 V -137 0.776300027365 L -141 0.797414883426 A -142 0.860680959832 K -143 0.889824767112 T -144 0.903848666239 A -145 0.90739538245 V -146 0.907679642808 E -147 0.900972981439 N -148 0.889584322243 Y -149 0.869821106761 L -150 0.832299005022 I -151 0.79327556717 G -152 0.752560147395 S -153 0.746235623639 P -154 0.755387877121 V -155 0.797885659116 V -156 0.819606221324 D -157 0.829656476252 S -158 0.798844567633 Q -159 0.791933936425 K -160 0.794809734937 L -161 0.806382702742 V -162 0.782223394155 Y -163 0.763713460747 S -164 0.750233816046 D -165 0.784432386244 F -166 0.81242562758 S -167 0.855759784706 E -168 0.868256193933 A -169 0.871393533038 A -170 0.857876201584 C -171 0.783617370499 K -174 0.303712752307 N -175 0.197208658761 S -176 0.191305964622 N -177 0.285280160566 W -178 0.380730291579 S -179 0.356294033567 H -180 0.29737799246 P -181 0.226193915757 Q -182 0.15534501794 F -183 0.0963799231042 E -184 0.0647887852492 K - -pH -6.40 diff --git a/train_model/shifts/5759.tab b/train_model/shifts/5759.tab deleted file mode 100644 index e47b80d..0000000 --- a/train_model/shifts/5759.tab +++ /dev/null @@ -1,840 +0,0 @@ -REMARK 10 N CA 54.871 40.683 15.986 -REMARK 10 N C 174.283 40.683 15.986 -REMARK 11 L HN 7.848 31.790 15.986 -REMARK 11 L N 122.011 31.790 15.986 -REMARK 11 L CA 53.497 31.790 15.986 -REMARK 11 L C 175.947 31.790 15.986 -REMARK 48 S HN 8.722 31.917 15.986 -REMARK 48 S N 115.663 31.917 15.986 -REMARK 48 S CA 61.399 31.917 15.986 -REMARK 48 S C 174.631 31.917 15.986 -REMARK 48 S CB 63.411 31.917 15.986 -REMARK 49 N HN 8.442 33.567 15.986 -REMARK 49 N N 116.476 33.567 15.986 -REMARK 49 N CA 53.585 33.567 15.986 -REMARK 49 N C 174.517 33.567 15.986 -REMARK 49 N CB 37.897 33.567 15.986 -REMARK 122 P CA 66.051 39.753 15.986 -REMARK 122 P C 179.361 39.753 15.986 -REMARK 123 V HN 7.390 35.787 15.986 -REMARK 123 V N 116.723 35.787 15.986 -REMARK 123 V CA 64.916 35.787 15.986 -REMARK 123 V C 177.843 35.787 15.986 -REMARK 123 V CB 31.597 35.787 15.986 -REMARK 124 V HN 7.664 36.413 15.986 -REMARK 124 V N 121.461 36.413 15.986 -REMARK 124 V CA 67.028 36.413 15.986 -REMARK 124 V C 178.167 36.413 15.986 -REMARK 124 V CB 30.494 36.413 15.986 -REMARK 125 D HN 8.401 43.693 15.986 -REMARK 125 D N 118.279 43.693 15.986 -REMARK 125 D CA 57.511 43.693 15.986 -REMARK 125 D C 179.330 43.693 15.986 -REMARK 125 D CB 39.944 43.693 15.986 -REMARK 126 K HN 7.441 43.897 15.986 -REMARK 126 K N 118.668 43.897 15.986 -REMARK 126 K CA 58.464 43.897 15.986 -REMARK 126 K CB 32.069 43.897 15.986 -REMARK 229 N HN 9.068 26.357 15.986 -REMARK 229 N N 121.677 26.357 15.986 -REMARK 229 N CA 54.101 26.357 15.986 -REMARK 229 N C 175.619 26.357 15.986 -REMARK 229 N CB 37.748 26.357 15.986 -REMARK 230 G HN 8.711 26.040 15.986 -REMARK 230 G N 103.324 26.040 15.986 -REMARK 230 G CA 45.772 26.040 15.986 -REMARK 230 G C 173.109 26.040 15.986 -REMARK 278 P CA 64.618 27.153 15.986 -REMARK 278 P C 179.583 27.153 15.986 -REMARK 413 A HN 8.204 29.890 15.986 -REMARK 413 A N 125.031 29.890 15.986 -REMARK 413 A CA 51.484 29.890 15.986 -REMARK 413 A C 177.108 29.890 15.986 -REMARK 413 A CB 18.775 29.890 15.986 -REMARK 414 V HN 8.080 37.967 15.986 -REMARK 414 V N 126.693 37.967 15.986 -REMARK 414 V CA 64.008 37.967 15.986 -REMARK 414 V CB 33.062 37.967 15.986 - -DATA SEQUENCE TTETIQSNAN LAPLPPHVPE HLVFDFDMYN PSNLSAGVQE AWAVLQESNV -DATA SEQUENCE PDLVWTRCNG GHWIATRGQL IREAYEDYRH FSSECPFIPR EAGEAYDFIP -DATA SEQUENCE TSMDPPEQRQ FRALANQVVG MPVVDKLENR IQELACSLIE SLRPQGQCNF -DATA SEQUENCE TEDYAEPFPI RIFMLLAGLP EEDIPHLKYL TDQMTRPDGS MTFAEAKEAL -DATA SEQUENCE YDYLIPIIEQ RRQKPGTDAI SIVANGQVNG RPITSDEAKR MCGLLLVGGL -DATA SEQUENCE DTVVNFLSFS MEFLAKSPEH RQELIERPER IPAACEELLR RFSLVADGRI -DATA SEQUENCE LTSDYEFHGV QLKKGDQILL PQMLSGLDER ENAAPMHVDF SRQKVSHTTF -DATA SEQUENCE GHGSHLCLGQ HLARREIIVT LKEWLTRIPD FSIAPGAQIQ HKSGIVSGVQ -DATA SEQUENCE ALPLVWDPAT TKAV - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 12 A HN 8.794 - 12 A N 129.521 - 12 A CA 50.456 - 16 P CA 64.379 - 16 P C 176.950 - 17 H HN 7.881 - 17 H N 111.703 - 17 H CA 56.208 - 17 H C 175.344 - 17 H CB 30.812 - 18 V HN 6.990 - 18 V N 127.188 - 18 V CA 60.474 - 18 V CB 32.254 - 19 P CA 61.650 - 19 P C 178.326 - 19 P CB 32.637 - 20 E HN 8.782 - 20 E N 121.284 - 20 E CA 59.650 - 20 E C 178.533 - 20 E CB 29.504 - 21 H HN 8.037 - 21 H N 113.824 - 21 H CA 58.000 - 21 H C 175.977 - 21 H CB 29.402 - 22 L HN 7.393 - 22 L N 119.375 - 22 L CA 53.832 - 22 L C 175.647 - 22 L CB 41.449 - 23 V HN 7.288 - 23 V N 120.577 - 23 V CA 63.398 - 23 V C 177.009 - 23 V CB 31.939 - 24 F HN 9.372 - 24 F N 133.340 - 24 F CA 58.027 - 24 F CB 40.741 - 35 S CA 60.489 - 35 S C 174.699 - 36 A HN 7.970 - 36 A N 124.536 - 36 A CA 52.902 - 36 A C 176.837 - 36 A CB 19.140 - 37 G HN 7.578 - 37 G N 109.476 - 37 G CA 42.574 - 45 L CA 55.850 - 45 L C 174.606 - 46 Q HN 7.669 - 46 Q N 112.056 - 46 Q CA 53.938 - 46 Q C 176.510 - 46 Q CB 32.024 - 47 E HN 7.004 - 47 E N 121.213 - 47 E CA 57.319 - 47 E C 177.910 - 47 E CB 30.292 - 50 V HN 7.917 - 50 V N 125.845 - 50 V CA 61.076 - 50 V CB 32.569 - 51 P CA 62.896 - 51 P C 174.006 - 51 P CB 32.794 - 52 D HN 8.170 - 52 D N 117.784 - 52 D CA 55.984 - 52 D C 174.624 - 52 D CB 40.899 - 53 L HN 7.358 - 53 L N 118.668 - 53 L CA 54.511 - 53 L C 175.273 - 53 L CB 45.544 - 54 V HN 8.727 - 54 V N 113.343 - 54 V CA 58.475 - 54 V C 174.288 - 54 V CB 36.192 - 55 W HN 9.102 - 55 W N 123.348 - 55 W CA 55.416 - 55 W CB 31.764 - 57 R HN 7.364 - 57 R N 121.016 - 57 R CA 58.078 - 57 R C 176.767 - 58 C HN 7.143 - 58 C N 113.188 - 58 C CA 58.893 - 58 C C 174.560 - 58 C CB 28.772 - 59 N HN 9.393 - 59 N N 114.920 - 59 N CA 55.625 - 59 N C 174.426 - 59 N CB 38.222 - 60 G HN 8.955 - 60 G N 103.996 - 60 G CA 44.604 - 60 G C 174.335 - 61 G HN 7.622 - 61 G N 111.880 - 61 G CA 43.466 - 62 H HN 7.297 - 62 H N 121.457 - 62 H CA 55.430 - 62 H CB 28.929 - 63 W CA 56.485 - 63 W C 180.122 - 64 I HN 10.566 - 64 I N 125.813 - 64 I CA 62.698 - 64 I C 175.267 - 65 A HN 8.056 - 65 A N 128.444 - 65 A CA 50.789 - 65 A CB 21.660 - 66 T HN 8.786 - 66 T N 108.990 - 66 T CA 62.242 - 66 T C 173.583 - 66 T CB 68.876 - 67 R HN 6.640 - 67 R N 114.714 - 67 R CA 52.083 - 67 R C 177.452 - 67 R CB 33.739 - 68 G HN 10.551 - 68 G N 112.339 - 68 G CA 46.797 - 68 G C 174.900 - 69 Q HN 9.075 - 69 Q N 119.693 - 69 Q CA 59.215 - 69 Q C 177.812 - 69 Q CB 28.559 - 70 L HN 6.634 - 70 L N 116.935 - 70 L CA 59.101 - 70 L CB 43.811 - 90 R C 177.097 - 91 E HN 9.528 - 91 E N 115.981 - 91 E CA 59.945 - 91 E C 179.265 - 92 A HN 7.391 - 92 A N 123.193 - 92 A CA 53.971 - 92 A C 177.809 - 93 G HN 7.585 - 93 G N 104.349 - 93 G CA 48.117 - 93 G C 175.748 - 94 E HN 9.231 - 94 E N 120.005 - 94 E CA 55.575 - 95 A HN 7.111 - 95 A N 120.082 - 95 A CA 52.798 - 95 A C 176.833 - 96 Y HN 7.508 - 96 Y N 121.496 - 96 Y CA 59.564 - 96 Y CB 36.962 - 101 T HN 7.897 - 101 T N 120.718 - 101 T CA 63.252 - 101 T CB 70.661 - 107 E HN 8.986 - 107 E N 127.506 - 107 E CA 60.404 - 107 E C 177.732 - 108 Q HN 7.897 - 108 Q N 113.860 - 108 Q CA 57.961 - 108 Q C 177.111 - 109 R HN 7.764 - 109 R N 119.003 - 109 R CA 62.997 - 113 A HN 7.959 - 113 A N 120.259 - 113 A CA 52.228 - 145 Q HN 8.509 - 145 Q N 113.930 - 145 Q CA 57.691 - 145 Q CB 29.504 - 146 G HN 6.693 - 146 G N 101.768 - 146 G CA 43.861 - 147 Q HN 6.089 - 147 Q N 111.385 - 147 Q CA 54.101 - 147 Q C 174.502 - 147 Q CB 30.292 - 148 C HN 8.467 - 148 C N 110.713 - 148 C CA 56.763 - 148 C C 171.836 - 148 C CB 30.819 - 149 N HN 9.330 - 149 N N 119.671 - 149 N CA 51.862 - 149 N C 176.163 - 149 N CB 37.277 - 150 F HN 9.534 - 150 F N 124.148 - 150 F CA 63.165 - 150 F C 170.000 - 150 F CB 39.930 - 151 T HN 7.364 - 151 T N 109.122 - 151 T CA 64.706 - 152 E HN 6.421 - 152 E N 118.456 - 152 E CA 57.722 - 152 E CB 31.617 - 164 M C 178.921 - 165 L HN 7.862 - 165 L N 120.674 - 165 L CA 57.944 - 165 L C 180.189 - 166 L HN 8.368 - 166 L N 123.405 - 166 L CA 57.922 - 166 L C 178.330 - 166 L CB 42.423 - 167 A HN 8.835 - 167 A N 119.021 - 167 A CA 52.757 - 167 A C 175.086 - 167 A CB 18.503 - 168 G HN 8.076 - 168 G N 108.981 - 168 G CA 46.884 - 168 G C 175.298 - 169 L HN 8.729 - 169 L N 122.344 - 169 L CA 51.347 - 169 L CB 42.651 - 170 P CA 62.610 - 170 P C 178.249 - 170 P CB 32.443 - 171 E HN 8.925 - 171 E N 123.158 - 171 E CA 59.489 - 171 E C 179.458 - 171 E CB 29.217 - 172 E HN 9.571 - 172 E N 119.671 - 172 E CA 59.011 - 172 E C 176.985 - 172 E CB 28.646 - 173 D HN 7.706 - 173 D N 119.003 - 173 D CA 54.893 - 173 D CB 40.387 - 178 K CA 57.272 - 178 K C 176.481 - 179 Y HN 7.342 - 179 Y N 118.334 - 179 Y CA 61.199 - 179 Y CB 45.073 - 184 M CA 57.433 - 184 M C 177.732 - 185 T HN 7.232 - 185 T N 108.450 - 185 T CA 65.019 - 185 T CB 69.518 - 186 R HN 6.717 - 186 R N 118.470 - 186 R CA 57.401 - 186 R CB 33.243 - 187 P CA 62.561 - 187 P C 177.142 - 187 P CB 32.100 - 188 D HN 8.535 - 188 D N 126.446 - 188 D CA 52.932 - 188 D C 177.659 - 188 D CB 42.559 - 189 G HN 8.656 - 189 G N 110.112 - 189 G CA 44.183 - 193 F C 176.855 - 194 A HN 8.596 - 194 A N 119.003 - 194 A CA 55.325 - 194 A C 179.472 - 194 A CB 18.161 - 195 E HN 7.603 - 195 E N 117.784 - 195 E CA 58.727 - 195 E C 179.200 - 196 A HN 7.890 - 196 A N 124.685 - 196 A CA 54.978 - 196 A C 179.103 - 197 K HN 8.288 - 197 K N 118.668 - 197 K CA 59.016 - 197 K C 177.142 - 197 K CB 31.757 - 198 E HN 7.948 - 198 E N 117.183 - 198 E CA 59.040 - 198 E C 178.635 - 198 E CB 28.760 - 199 A HN 7.584 - 199 A N 121.390 - 199 A CA 54.606 - 199 A C 180.654 - 199 A CB 18.275 - 200 L HN 8.063 - 200 L N 123.829 - 200 L CA 57.560 - 200 L CB 41.394 - 206 P CA 65.403 - 207 I HN 6.784 - 207 I N 119.552 - 207 I CA 64.489 - 207 I CB 38.442 - 208 I CA 65.673 - 208 I C 177.289 - 209 E HN 8.018 - 209 E N 117.147 - 209 E CA 59.323 - 209 E CB 28.989 - 222 I CA 64.290 - 222 I C 178.803 - 223 V HN 8.010 - 223 V N 118.632 - 223 V CA 67.115 - 223 V C 177.732 - 224 A HN 9.199 - 224 A N 116.617 - 224 A CA 54.211 - 224 A C 179.815 - 224 A CB 19.304 - 225 N HN 7.451 - 225 N N 112.764 - 225 N CA 52.913 - 225 N C 174.728 - 225 N CB 40.044 - 226 G HN 7.893 - 226 G N 109.758 - 226 G CA 44.728 - 226 G C 171.796 - 227 Q HN 8.303 - 227 Q N 118.279 - 227 Q CA 54.458 - 227 Q C 175.103 - 227 Q CB 31.617 - 228 V HN 9.086 - 228 V N 117.819 - 228 V CA 59.964 - 228 V C 174.800 - 228 V CB 34.476 - 231 R HN 8.142 - 231 R N 119.375 - 231 R CA 52.522 - 231 R CB 30.043 - 237 E HN 8.087 - 237 E N 120.011 - 237 E CA 58.980 - 237 E C 179.018 - 237 E CB 29.903 - 238 A HN 8.826 - 238 A N 119.671 - 238 A CA 55.221 - 238 A C 180.011 - 238 A CB 17.932 - 239 K HN 8.439 - 239 K N 121.991 - 239 K CA 60.089 - 239 K C 175.993 - 239 K CB 30.615 - 240 R HN 7.602 - 240 R N 120.005 - 240 R CA 58.671 - 244 L HN 7.216 - 244 L N 119.728 - 244 L CA 53.667 - 244 L C 173.569 - 244 L CB 41.394 - 245 L HN 7.042 - 245 L N 118.880 - 245 L CA 53.730 - 245 L CB 43.223 - 266 K HN 7.489 - 266 K N 116.299 - 266 K CA 56.981 - 266 K C 176.481 - 266 K CB 33.815 - 267 S HN 7.330 - 267 S N 114.461 - 267 S CA 54.058 - 267 S CB 61.532 - 271 R HN 7.767 - 271 R N 117.508 - 271 R CA 60.825 - 271 R C 177.928 - 271 R CB 30.386 - 272 Q HN 8.531 - 272 Q N 116.794 - 272 Q CA 58.566 - 272 Q CB 27.731 - 273 E HN 7.665 - 273 E N 119.003 - 273 E CA 59.932 - 273 E C 178.149 - 273 E CB 30.817 - 274 L HN 7.210 - 274 L N 115.557 - 274 L CA 55.855 - 274 L CB 41.280 - 279 E HN 10.144 - 279 E N 121.814 - 279 E CA 58.252 - 279 E C 177.507 - 279 E CB 27.274 - 280 R HN 8.695 - 280 R N 120.647 - 280 R CA 56.265 - 280 R C 176.343 - 280 R CB 30.272 - 281 I HN 8.010 - 281 I N 119.905 - 281 I CA 68.149 - 302 T HN 8.856 - 302 T N 116.440 - 302 T CA 62.330 - 302 T C 174.078 - 302 T CB 70.318 - 303 S HN 7.799 - 303 S N 113.046 - 303 S CA 56.407 - 303 S C 171.463 - 303 S CB 65.532 - 304 D HN 8.643 - 304 D N 121.342 - 304 D CA 54.931 - 304 D C 177.110 - 304 D CB 39.244 - 305 Y HN 8.621 - 305 Y N 126.198 - 305 Y CA 56.542 - 305 Y C 172.054 - 305 Y CB 41.301 - 306 E HN 7.865 - 306 E N 129.663 - 306 E CA 54.916 - 306 E C 172.958 - 306 E CB 29.903 - 307 F HN 8.682 - 307 F N 129.804 - 307 F CA 54.288 - 307 F C 173.518 - 307 F CB 42.444 - 308 H HN 9.139 - 308 H N 123.348 - 308 H CA 56.896 - 308 H C 174.971 - 308 H CB 26.100 - 309 G HN 8.525 - 309 G N 102.582 - 309 G CA 44.438 - 309 G C 173.487 - 310 V HN 7.668 - 310 V N 123.723 - 310 V CA 61.465 - 310 V C 174.625 - 310 V CB 33.219 - 311 Q HN 8.549 - 311 Q N 125.986 - 311 Q CA 56.092 - 311 Q C 173.524 - 311 Q CB 27.960 - 312 L HN 8.812 - 312 L N 128.602 - 312 L CA 53.700 - 312 L C 177.351 - 312 L CB 41.737 - 313 K HN 8.729 - 313 K N 124.607 - 313 K CA 53.630 - 313 K C 175.508 - 313 K CB 34.386 - 314 K HN 8.904 - 314 K N 121.814 - 314 K CA 58.735 - 314 K C 177.484 - 314 K CB 32.786 - 315 G HN 8.791 - 315 G N 117.183 - 315 G CA 44.436 - 328 D HN 9.636 - 328 D N 124.289 - 328 D CA 57.447 - 328 D C 176.894 - 330 R HN 7.352 - 330 R N 123.971 - 330 R CA 55.043 - 335 P CA 64.093 - 335 P C 179.799 - 336 M HN 8.914 - 336 M N 115.945 - 336 M CA 54.262 - 336 M CB 30.132 - 337 H HN 8.324 - 337 H N 123.759 - 337 H CA 55.340 - 337 H C 174.224 - 338 V HN 8.279 - 338 V N 126.552 - 338 V CA 61.976 - 338 V C 174.805 - 338 V CB 30.819 - 339 D HN 10.308 - 339 D N 131.289 - 339 D CA 51.669 - 339 D C 176.507 - 339 D CB 42.101 - 340 F HN 9.636 - 340 F N 124.289 - 340 F CA 55.706 - 340 F C 176.894 - 340 F CB 35.815 - 341 S HN 8.907 - 341 S N 116.016 - 341 S CA 57.816 - 341 S C 173.943 - 342 R HN 7.351 - 342 R N 123.971 - 342 R CA 57.928 - 342 R CB 31.072 - 386 G CA 44.650 - 386 G C 174.006 - 387 A HN 7.797 - 387 A N 123.688 - 387 A CA 52.582 - 387 A C 176.982 - 387 A CB 19.761 - 388 Q HN 8.551 - 388 Q N 122.415 - 388 Q CA 54.332 - 388 Q C 174.833 - 388 Q CB 29.674 - 389 I HN 8.727 - 389 I N 126.764 - 389 I CA 59.222 - 389 I C 175.830 - 389 I CB 35.471 - 390 Q HN 9.646 - 390 Q N 129.345 - 390 Q CA 54.455 - 390 Q C 174.774 - 390 Q CB 31.275 - 391 H HN 9.117 - 391 H N 125.354 - 391 H CA 52.950 - 391 H C 174.610 - 391 H CB 34.672 - 392 K HN 8.969 - 392 K N 118.986 - 392 K CA 54.953 - 392 K CB 35.758 - 397 S CA 60.952 - 397 S C 172.009 - 398 G HN 8.728 - 398 G N 102.652 - 398 G CA 44.412 - 399 V CA 61.131 - 399 V C 175.972 - 400 Q HN 9.010 - 400 Q N 125.019 - 400 Q CA 59.494 - 400 Q C 175.411 - 400 Q CB 29.217 - 401 A HN 7.505 - 401 A N 117.466 - 401 A CA 52.164 - 401 A CB 21.818 - 402 L HN 8.776 - 402 L N 119.622 - 408 P CA 65.071 - 408 P C 178.121 - 409 A HN 8.841 - 409 A N 121.673 - 409 A CA 54.369 - 409 A C 178.641 - 409 A CB 18.618 - 410 T HN 8.318 - 410 T N 108.309 - 410 T CA 61.905 - 410 T C 175.738 - 410 T CB 69.975 - 411 T HN 9.234 - 411 T N 119.658 - 411 T CA 60.931 - 411 T C 173.973 - 411 T CB 71.004 - 412 K HN 9.133 - 412 K N 120.930 - 412 K CA 55.230 - 412 K C 174.015 - 412 K CB 34.729 - -S2 -12 0.723204443807 A -16 0.785139110413 P -17 0.814676290746 H -18 0.83695033112 V -19 0.862355159886 P -20 0.879340333119 E -21 0.873240743443 H -22 0.849559098321 L -23 0.818540914157 V -24 0.807222422016 F -35 0.75866364999 S -36 0.781340755723 A -37 0.828967633089 G -45 0.890222652845 L -46 0.877756688267 Q -47 0.860849395054 E -50 0.838844685368 V -51 0.851750629586 P -52 0.874368393232 D -53 0.893404615584 L -54 0.903537553314 V -55 0.881548543304 W -57 0.823574895739 R -58 0.810794634069 C -59 0.823479501593 N -60 0.821807284107 G -61 0.848758806808 G -62 0.863686252324 H -63 0.888623428417 W -64 0.869421182908 I -65 0.866829335396 A -66 0.868821838712 T -67 0.897298114653 R -68 0.907124614177 G -69 0.915960395032 Q -70 0.92128811776 L -90 0.925501204421 R -91 0.921137319965 E -92 0.889987587098 A -93 0.86498237536 G -94 0.827451801568 E -95 0.812857987443 A -96 0.799097579884 Y -101 0.82595638594 T -107 0.9258283156 E -108 0.925659193706 Q -109 0.932165666009 R -113 0.706706998673 A -145 0.851863065601 Q -146 0.880998943275 G -147 0.896079280954 Q -148 0.907234836171 C -149 0.91812010561 N -150 0.938250959109 F -151 0.947435835527 T -152 0.950992653966 E -164 0.879019647997 M -165 0.868121901418 L -166 0.84697252345 L -167 0.836519485351 A -168 0.821854304449 G -169 0.83597796062 L -170 0.852031378843 P -171 0.88356495977 E -172 0.886793696985 E -173 0.879960709769 D -178 0.893327041241 K -179 0.908889393239 Y -184 0.868297276424 M -185 0.875531723244 T -186 0.87229446403 R -187 0.856662844 P -188 0.857529362552 D -189 0.86457633123 G -193 0.878372897311 F -194 0.890171972309 A -195 0.88628435263 E -196 0.878580038336 A -197 0.878075610609 K -198 0.890127678751 E -199 0.898978497698 A -200 0.900173684426 L -206 0.858273305739 P -207 0.876769062368 I -208 0.891517528122 I -209 0.894533421671 E -222 0.898251001536 I -223 0.895249446054 V -224 0.878509878458 A -225 0.850374536848 N -226 0.842038145282 G -227 0.845697148766 Q -228 0.86667597751 V -231 0.828901686517 R -237 0.898543289466 E -238 0.893655670216 A -239 0.884642176565 K -240 0.883270592509 R -244 0.918962853602 L -245 0.920659589375 L -266 0.762048887322 K -267 0.833711245771 S -271 0.914036994828 R -272 0.905883007388 Q -273 0.898368275583 E -274 0.882717574558 L -279 0.893180582259 E -280 0.892687314438 R -281 0.916103218273 I -302 0.782159837236 T -303 0.856819282398 S -304 0.878623471561 D -305 0.897688055614 Y -306 0.893520078604 E -307 0.891094291623 F -308 0.858150243749 H -309 0.827874116165 G -310 0.803268213505 V -311 0.803944087545 Q -312 0.810958664151 L -313 0.815123359669 K -314 0.790432251544 K -315 0.760643770247 G -328 0.927659370295 D -330 0.889247407213 R -335 0.848751504953 P -336 0.814137591776 M -337 0.800258790602 H -338 0.82085065496 V -339 0.863672848442 D -340 0.871961455817 F -341 0.826889222485 S -342 0.786048389836 R -386 0.555508012322 G -387 0.637173180673 A -388 0.766869974184 Q -389 0.847549794962 I -390 0.873643882311 Q -391 0.874387516974 H -392 0.855100021413 K -397 0.874964631991 S -398 0.835731651539 G -399 0.811071020367 V -400 0.801052034729 Q -401 0.787044538796 A -402 0.76171550262 L -408 0.788491196749 P -409 0.75981926665 A -410 0.720061242334 T -411 0.689343651959 T -412 0.667651735197 K - -pH -7.40 diff --git a/train_model/shifts/5761.tab b/train_model/shifts/5761.tab deleted file mode 100644 index 2971041..0000000 --- a/train_model/shifts/5761.tab +++ /dev/null @@ -1,690 +0,0 @@ -REMARK SHIFT outlier: 88 Q HA, SPARTA prediction error 2.33581 ppm - -DATA SEQUENCE IPSITAYSKN GLKIEFTFER SNTNPSVTVI TIQASNSTEL DMTDFVFQAA -DATA SEQUENCE VPKTFQLQLL SPSSSVVPAF NTGTITQVIK VLNPQKQQLR MRIKLTYNHK -DATA SEQUENCE GSAMQDLAEV NNFPPQSWQ - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 P CA 63.646 - 2 P CB 32.346 - 2 P C 176.200 - 3 S N 114.899 - 3 S HN 7.950 - 3 S CA 57.446 - 3 S HA 5.100 - 3 S CB 64.946 - 3 S C 176.500 - 4 I N 111.699 - 4 I HN 8.390 - 4 I CA 59.246 - 4 I HA 4.930 - 4 I CB 42.846 - 4 I C 176.600 - 5 T N 120.699 - 5 T HN 8.850 - 5 T CA 62.646 - 5 T CB 68.046 - 5 T C 175.100 - 6 A N 132.299 - 6 A HN 8.430 - 6 A CA 52.346 - 6 A HA 3.840 - 6 A CB 18.946 - 6 A C 177.200 - 7 Y N 117.199 - 7 Y HN 7.420 - 7 Y CA 57.346 - 7 Y HA 4.300 - 7 Y CB 42.546 - 7 Y C 174.800 - 8 S N 123.499 - 8 S HN 8.300 - 8 S CA 56.346 - 8 S CB 62.346 - 8 S C 173.400 - 9 K N 129.099 - 9 K HN 8.350 - 9 K CA 57.046 - 9 K HA 4.220 - 9 K CB 35.446 - 10 N CA 54.446 - 10 N CB 37.246 - 10 N C 176.000 - 11 G N 105.999 - 11 G HN 8.390 - 11 G CA 45.146 - 11 G C 173.300 - 12 L N 124.599 - 12 L HN 7.970 - 12 L CA 53.146 - 12 L HA 5.040 - 12 L CB 43.146 - 12 L C 175.800 - 13 K N 129.199 - 13 K HN 8.830 - 13 K CA 54.546 - 13 K HA 5.320 - 13 K CB 35.646 - 13 K C 176.500 - 14 I N 124.199 - 14 I HN 9.250 - 14 I CA 59.546 - 14 I HA 5.090 - 14 I CB 39.946 - 14 I C 176.200 - 15 E N 129.699 - 15 E HN 8.970 - 15 E CA 54.146 - 15 E HA 5.170 - 15 E CB 33.346 - 15 E C 176.800 - 16 F N 122.899 - 16 F HN 9.310 - 16 F CA 52.646 - 16 F HA 5.440 - 16 F CB 40.746 - 16 F C 175.800 - 17 T N 113.799 - 17 T HN 8.200 - 17 T CA 59.946 - 17 T HA 4.650 - 17 T CB 70.746 - 17 T C 174.800 - 18 F N 119.099 - 18 F HN 9.040 - 18 F CA 57.346 - 18 F HA 5.440 - 18 F CB 45.446 - 18 F C 176.500 - 19 E N 121.799 - 19 E HN 9.030 - 19 E CA 55.546 - 19 E HA 4.670 - 19 E CB 34.246 - 19 E C 176.000 - 27 V N 123.599 - 27 V HN 7.750 - 27 V CA 61.246 - 27 V HA 5.030 - 27 V CB 33.646 - 27 V C 177.100 - 28 T N 126.399 - 28 T HN 9.110 - 28 T CA 62.446 - 28 T HA 4.770 - 28 T CB 70.746 - 28 T C 173.400 - 29 V N 129.799 - 29 V HN 9.170 - 29 V CA 62.446 - 29 V HA 4.510 - 29 V CB 32.246 - 29 V C 177.100 - 30 I N 132.599 - 30 I HN 9.640 - 30 I CA 59.446 - 30 I HA 4.790 - 30 I CB 39.846 - 30 I C 176.200 - 31 T N 124.499 - 31 T HN 8.650 - 31 T CA 62.346 - 31 T HA 4.620 - 31 T CB 68.546 - 31 T C 175.400 - 32 I N 127.399 - 32 I HN 9.190 - 32 I CA 58.846 - 32 I HA 5.030 - 32 I CB 38.046 - 32 I C 176.400 - 33 Q N 121.599 - 33 Q HN 8.770 - 33 Q CA 53.846 - 33 Q HA 5.340 - 33 Q CB 31.446 - 33 Q C 176.700 - 34 A N 131.499 - 34 A HN 9.290 - 34 A CA 49.846 - 34 A HA 5.660 - 34 A CB 20.946 - 34 A C 176.000 - 35 S N 115.699 - 35 S HN 9.150 - 35 S CA 57.146 - 35 S HA 4.570 - 35 S CB 66.546 - 35 S C 172.500 - 36 N N 122.199 - 36 N HN 9.300 - 36 N CA 50.146 - 36 N HA 5.440 - 36 N CB 40.246 - 36 N C 175.200 - 37 S N 118.699 - 37 S HN 9.020 - 37 S CA 57.646 - 37 S CB 63.946 - 37 S C 176.700 - 38 T N 115.399 - 38 T HN 8.500 - 38 T CA 61.246 - 38 T HA 4.610 - 38 T CB 70.746 - 38 T C 173.300 - 39 E N 114.899 - 39 E HN 9.050 - 39 E CA 55.546 - 39 E CB 29.646 - 39 E C 176.500 - 40 L N 121.199 - 40 L HN 7.770 - 40 L CA 52.946 - 40 L HA 4.770 - 40 L CB 46.646 - 40 L C 177.700 - 41 D N 123.899 - 41 D HN 8.870 - 41 D CA 55.346 - 41 D CB 40.946 - 41 D C 176.600 - 42 M N 122.699 - 42 M HN 7.840 - 42 M CA 54.846 - 42 M HA 5.350 - 42 M CB 32.246 - 42 M C 177.000 - 43 T N 113.999 - 43 T HN 9.200 - 43 T CA 60.246 - 43 T HA 5.040 - 43 T CB 70.946 - 43 T C 174.500 - 44 D N 119.599 - 44 D HN 8.890 - 44 D CA 55.046 - 44 D HA 4.220 - 44 D CB 39.746 - 44 D C 175.400 - 45 F N 118.999 - 45 F HN 9.040 - 45 F CA 58.946 - 45 F HA 4.820 - 45 F CB 39.946 - 45 F C 177.500 - 46 V N 132.299 - 46 V HN 8.900 - 46 V CA 62.546 - 46 V HA 3.990 - 46 V CB 34.546 - 46 V C 174.400 - 47 F N 129.799 - 47 F HN 8.570 - 47 F CA 56.546 - 47 F HA 4.650 - 47 F CB 41.046 - 47 F C 174.800 - 48 Q N 126.099 - 48 Q HN 7.980 - 48 Q CA 54.246 - 48 Q HA 4.370 - 48 Q CB 33.346 - 48 Q C 174.100 - 49 A N 121.499 - 49 A HN 7.830 - 49 A CA 50.346 - 49 A HA 5.110 - 49 A CB 24.046 - 49 A C 176.100 - 50 A N 122.799 - 50 A HN 8.790 - 50 A CA 51.046 - 50 A HA 4.820 - 50 A CB 22.346 - 50 A C 177.700 - 51 V N 115.399 - 51 V HN 8.480 - 51 V CA 57.746 - 51 V HA 4.990 - 51 V CB 33.146 - 52 P CA 62.446 - 52 P CB 32.446 - 52 P C 177.800 - 53 K N 118.999 - 53 K HN 8.430 - 53 K CA 58.446 - 53 K HA 5.100 - 53 K CB 32.446 - 55 F N 121.899 - 55 F HN 8.150 - 55 F CA 56.046 - 55 F HA 5.160 - 55 F CB 41.346 - 55 F C 176.200 - 56 Q N 117.299 - 56 Q HN 8.270 - 56 Q CA 54.746 - 56 Q HA 4.800 - 56 Q CB 32.246 - 56 Q C 175.500 - 57 L N 124.799 - 57 L HN 8.800 - 57 L CA 53.946 - 57 L HA 5.440 - 57 L CB 46.046 - 57 L C 177.100 - 58 Q N 124.999 - 58 Q HN 9.000 - 58 Q CA 54.646 - 58 Q HA 4.670 - 58 Q CB 31.746 - 58 Q C 174.900 - 59 L N 128.399 - 59 L HN 8.950 - 59 L CA 54.946 - 59 L HA 4.910 - 59 L CB 43.646 - 59 L C 177.700 - 60 L N 128.299 - 60 L HN 8.660 - 60 L CA 54.646 - 60 L HA 4.700 - 60 L CB 40.846 - 60 L C 177.400 - 61 S N 114.899 - 61 S HN 8.160 - 61 S CA 57.746 - 61 S CB 62.646 - 62 P CA 61.646 - 62 P CB 32.646 - 62 P C 179.100 - 63 S N 115.899 - 63 S HN 9.090 - 63 S CA 60.946 - 63 S CB 63.146 - 63 S C 175.900 - 64 S N 113.399 - 64 S HN 7.430 - 64 S CA 56.846 - 64 S HA 4.260 - 64 S CB 63.646 - 65 S CA 58.246 - 65 S CB 64.946 - 65 S C 173.700 - 67 V N 128.699 - 67 V HN 9.160 - 67 V CA 57.846 - 67 V HA 4.310 - 67 V CB 30.146 - 68 P CA 63.046 - 68 P CB 33.046 - 68 P C 176.800 - 69 A N 121.399 - 69 A HN 8.370 - 69 A CA 52.146 - 69 A CB 20.346 - 69 A C 178.700 - 70 F N 114.299 - 70 F HN 8.670 - 70 F CA 58.846 - 70 F HA 4.060 - 70 F CB 36.146 - 70 F C 176.300 - 71 N N 114.299 - 71 N HN 9.470 - 71 N CA 54.946 - 71 N HA 5.050 - 71 N CB 37.646 - 71 N C 178.800 - 72 T N 107.799 - 72 T HN 7.340 - 72 T CA 63.246 - 72 T HA 4.680 - 72 T CB 69.346 - 72 T C 175.800 - 73 G N 108.099 - 73 G HN 7.200 - 73 G CA 44.646 - 73 G HA2 4.120 - 73 G C 172.700 - 74 T N 112.099 - 74 T HN 8.340 - 74 T CA 59.346 - 74 T HA 5.230 - 74 T CB 72.546 - 74 T C 177.300 - 75 I N 119.599 - 75 I HN 8.190 - 75 I CA 61.446 - 75 I HA 4.150 - 75 I CB 40.346 - 75 I C 176.500 - 76 T N 118.899 - 76 T HN 8.640 - 76 T CA 59.546 - 76 T HA 5.620 - 76 T CB 71.746 - 76 T C 175.200 - 77 Q N 124.699 - 77 Q HN 7.990 - 77 Q CA 56.146 - 77 Q HA 4.450 - 77 Q CB 30.746 - 77 Q C 174.000 - 78 V N 129.399 - 78 V HN 8.450 - 78 V CA 62.046 - 78 V HA 4.770 - 78 V CB 33.146 - 78 V C 175.100 - 79 I N 124.899 - 79 I HN 9.330 - 79 I CA 59.246 - 79 I HA 4.890 - 79 I CB 41.246 - 79 I C 176.200 - 80 K N 125.099 - 80 K HN 9.210 - 80 K CA 55.346 - 80 K HA 5.060 - 80 K CB 34.446 - 80 K C 176.700 - 81 V N 124.599 - 81 V HN 9.060 - 81 V CA 60.646 - 81 V HA 4.910 - 81 V CB 34.246 - 81 V C 175.300 - 82 L N 130.299 - 82 L HN 9.150 - 82 L CA 54.746 - 82 L HA 4.950 - 82 L CB 43.346 - 82 L C 176.900 - 83 N N 121.499 - 83 N HN 8.760 - 83 N CA 54.346 - 83 N HA 5.170 - 83 N CB 39.746 - 87 Q N 117.499 - 87 Q HN 8.110 - 87 Q CA 53.746 - 87 Q HA 4.300 - 87 Q CB 31.246 - 87 Q C 176.600 - 88 Q N 120.199 - 88 Q HN 7.810 - 88 Q CA 56.046 - 88 Q CB 27.746 - 89 L CA 54.946 - 89 L CB 42.446 - 89 L C 174.300 - 90 R N 119.799 - 90 R HN 6.240 - 90 R CA 54.946 - 90 R HA 4.730 - 90 R CB 33.546 - 90 R C 174.700 - 91 M N 118.099 - 91 M HN 8.400 - 91 M CA 55.446 - 91 M HA 5.070 - 91 M CB 39.746 - 91 M C 174.700 - 92 R N 126.599 - 92 R HN 8.810 - 92 R CA 55.046 - 92 R HA 5.160 - 92 R CB 32.546 - 92 R C 177.100 - 93 I N 120.399 - 93 I HN 9.340 - 93 I CA 58.846 - 93 I HA 5.040 - 93 I CB 40.546 - 93 I C 174.300 - 94 K N 124.899 - 94 K HN 8.310 - 94 K CA 54.746 - 94 K HA 4.970 - 94 K CB 35.846 - 94 K C 175.300 - 95 L N 126.599 - 95 L HN 8.650 - 95 L CA 52.346 - 95 L HA 5.130 - 95 L CB 44.846 - 95 L C 177.300 - 96 T N 114.099 - 96 T HN 8.030 - 96 T CA 60.246 - 96 T HA 5.110 - 96 T CB 71.646 - 96 T C 173.400 - 97 Y N 115.699 - 97 Y HN 8.040 - 97 Y CA 56.746 - 97 Y HA 4.830 - 97 Y CB 37.446 - 97 Y C 173.400 - 98 N N 118.899 - 98 N HN 9.540 - 98 N CA 51.946 - 98 N HA 5.680 - 98 N CB 40.446 - 98 N C 176.300 - 99 H N 123.999 - 99 H HN 9.120 - 99 H CA 56.146 - 99 H HA 5.100 - 99 H CB 36.446 - 99 H C 176.300 - 100 K N 127.299 - 100 K HN 9.310 - 100 K CA 56.746 - 100 K CB 30.546 - 100 K C 177.700 - 101 G N 106.399 - 101 G HN 8.620 - 101 G CA 45.246 - 101 G C 175.600 - 102 S N 116.899 - 102 S HN 7.800 - 102 S CA 57.146 - 102 S HA 4.740 - 102 S CB 65.746 - 102 S C 173.200 - 103 A N 128.099 - 103 A HN 8.330 - 103 A CA 52.046 - 103 A HA 4.690 - 103 A CB 18.446 - 103 A C 178.300 - 104 M N 124.499 - 104 M HN 9.050 - 104 M CA 52.746 - 104 M CB 31.846 - 104 M C 177.100 - 105 Q N 120.199 - 105 Q HN 8.140 - 105 Q CA 54.046 - 105 Q HA 5.360 - 105 Q CB 32.246 - 105 Q C 175.700 - 106 D N 122.399 - 106 D HN 8.910 - 106 D CA 52.946 - 106 D HA 5.070 - 106 D CB 44.646 - 106 D C 174.800 - 107 L N 123.899 - 107 L HN 8.260 - 107 L CA 53.846 - 107 L HA 5.340 - 107 L CB 45.446 - 107 L C 176.900 - 108 A N 125.299 - 108 A HN 8.890 - 108 A CA 51.146 - 108 A HA 4.820 - 108 A CB 22.546 - 108 A C 176.600 - 109 E N 121.899 - 109 E HN 8.710 - 109 E CA 55.246 - 109 E HA 4.830 - 109 E CB 31.246 - 109 E C 177.200 - 110 V N 126.099 - 110 V HN 9.010 - 110 V CA 62.246 - 110 V HA 4.270 - 110 V CB 32.046 - 110 V C 176.200 - 111 N N 124.499 - 111 N HN 8.660 - 111 N CA 52.246 - 111 N CB 39.846 - 111 N C 176.500 - 112 N N 119.299 - 112 N HN 8.590 - 112 N CA 52.346 - 112 N CB 36.346 - 112 N C 176.500 - 113 F N 118.999 - 113 F HN 8.060 - 113 F CA 57.846 - 113 F HA 4.330 - 113 F CB 37.746 - 115 P CA 64.846 - 115 P CB 30.846 - 115 P C 178.200 - 116 Q N 115.099 - 116 Q HN 8.950 - 116 Q CA 58.146 - 116 Q CB 29.046 - 116 Q C 178.200 - 117 S N 112.499 - 117 S HN 8.180 - 117 S CA 60.646 - 117 S HA 4.670 - 117 S CB 64.646 - 117 S C 174.600 - 118 W N 119.199 - 118 W HN 7.120 - 118 W CA 56.746 - 118 W HA 4.890 - 118 W CB 31.346 - 118 W C 175.300 - -S2 -2 0.848226789891 P -3 0.856966076922 S -4 0.860860596752 I -5 0.837975248504 T -6 0.811435642278 A -7 0.792963458666 Y -8 0.784809227745 S -9 0.763764840778 K -10 0.773560910249 N -11 0.802858806967 G -12 0.860516925374 L -13 0.88932673616 K -14 0.902314905775 I -15 0.899182000068 E -16 0.892288160087 F -17 0.861041722915 T -18 0.83484724115 F -19 0.7850680597 E -27 0.865307311035 V -28 0.863925803741 T -29 0.854576966718 V -30 0.858233027698 I -31 0.861374199464 T -32 0.88732240707 I -33 0.900076198197 Q -34 0.907803342214 A -35 0.883326549695 S -36 0.858408083548 N -37 0.824926272167 S -38 0.812116676057 T -39 0.819672671667 E -40 0.843616803482 L -41 0.862143379846 D -42 0.857671492961 M -43 0.844913853994 T -44 0.83078079343 D -45 0.816318083169 F -46 0.809809715562 V -47 0.821415223624 F -48 0.842301451545 Q -49 0.866516772303 A -50 0.867423923649 A -51 0.870326514756 V -52 0.861826220262 P -53 0.85903319761 K -55 0.853330115149 F -56 0.858823983844 Q -57 0.863590314139 L -58 0.843189050035 Q -59 0.812782442185 L -60 0.791592631449 L -61 0.792442691744 S -62 0.809359626082 P -63 0.812341268174 S -64 0.807261076813 S -65 0.798009554244 S -67 0.793170981289 V -68 0.785345535616 P -69 0.800179826911 A -70 0.822567292856 F -71 0.844499757968 N -72 0.845887394237 T -73 0.83524525964 G -74 0.845634786959 T -75 0.828970935423 I -76 0.842836657337 T -77 0.831766145846 Q -78 0.852579501811 V -79 0.856173546466 I -80 0.862779620753 K -81 0.858711123235 V -82 0.841495033077 L -83 0.829435658469 N -87 0.789406303282 Q -88 0.806402576747 Q -89 0.838294408038 L -90 0.864990490256 R -91 0.879852819282 M -92 0.888453753396 R -93 0.89418848123 I -94 0.889520685006 K -95 0.884894311778 L -96 0.881415507917 T -97 0.884983625224 Y -98 0.880328600273 N -99 0.855366629243 H -100 0.816104289187 K -101 0.780271266455 G -102 0.7856419931 S -103 0.814149042553 A -104 0.852037090972 M -105 0.858474178223 Q -106 0.848011590065 D -107 0.84285277612 L -108 0.82247800632 A -109 0.795518899277 E -110 0.761112023411 V -111 0.76126942188 N -112 0.78268787637 N -113 0.813829497347 F -115 0.836721663856 P -116 0.838343895802 Q -117 0.824240103498 S -118 0.820180778669 W - -pH -7.20 diff --git a/train_model/shifts/5766.tab b/train_model/shifts/5766.tab deleted file mode 100644 index f4af01f..0000000 --- a/train_model/shifts/5766.tab +++ /dev/null @@ -1,575 +0,0 @@ - -DATA SEQUENCE MAQPSSQKAT NHNLHITEKL EVLAKAYSVQ GDKWRALGYA KAINALKSFH -DATA SEQUENCE KPVTSYQEAC SIPGIGKRMA EKIIEILESG HLRKLDH - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 7 Q C 176.008 - 8 K CA 56.351 - 8 K HA 4.412 - 8 K CB 33.309 - 8 K CG 24.771 - 8 K C 176.179 - 9 A N 125.856 - 9 A HN 8.393 - 9 A CA 52.373 - 9 A HA 4.494 - 9 A CB 19.529 - 10 T N 117.364 - 10 T HN 8.308 - 10 T CA 62.505 - 10 T CB 70.236 - 11 N CA 51.856 - 11 N HA 5.106 - 11 N CB 38.141 - 11 N C 176.087 - 12 H N 126.684 - 12 H HN 9.383 - 12 H CA 58.241 - 12 H HA 4.509 - 12 H CB 31.517 - 12 H C 175.443 - 13 N N 116.079 - 13 N HN 8.644 - 13 N CA 53.947 - 13 N HA 5.481 - 13 N CB 41.988 - 13 N C 175.946 - 14 L N 124.952 - 14 L HN 7.617 - 14 L CA 58.352 - 14 L HA 4.557 - 14 L CB 42.805 - 14 L CG 26.947 - 14 L C 176.857 - 15 H N 114.741 - 15 H HN 9.068 - 15 H CA 58.579 - 15 H HA 4.569 - 15 H CB 29.222 - 15 H C 176.673 - 16 I N 117.489 - 16 I HN 7.298 - 16 I CA 63.280 - 16 I HA 4.080 - 16 I CB 40.261 - 16 I C 178.779 - 17 T N 112.459 - 17 T HN 9.203 - 17 T CA 67.551 - 17 T HA 4.438 - 17 T C 176.992 - 18 E N 121.146 - 18 E HN 8.674 - 18 E CA 59.797 - 18 E HA 4.260 - 18 E CB 29.520 - 18 E CG 36.737 - 19 K N 117.343 - 19 K HN 6.989 - 19 K CA 58.284 - 19 K HA 4.301 - 19 K CB 32.789 - 19 K CG 25.725 - 19 K C 180.163 - 20 L N 119.049 - 20 L HN 8.175 - 20 L CA 57.971 - 20 L CB 42.709 - 20 L CG 26.929 - 20 L C 178.851 - 21 E N 119.181 - 21 E HN 8.707 - 21 E CA 60.011 - 21 E HA 4.018 - 21 E CB 29.971 - 21 E CG 37.396 - 21 E C 179.122 - 22 V N 118.919 - 22 V HN 7.105 - 22 V CA 66.375 - 22 V HA 3.718 - 22 V CB 32.237 - 22 V C 179.067 - 23 L N 120.860 - 23 L HN 7.304 - 23 L CA 57.593 - 23 L HA 3.940 - 23 L CB 41.582 - 23 L CG 27.115 - 23 L C 178.181 - 24 A N 120.577 - 24 A HN 8.531 - 24 A CA 55.670 - 24 A HA 3.806 - 24 A CB 18.503 - 24 A C 179.713 - 25 K N 116.858 - 25 K HN 7.795 - 25 K CA 58.840 - 25 K HA 4.116 - 25 K CB 32.351 - 25 K CG 25.247 - 25 K C 178.259 - 26 A N 122.123 - 26 A HN 7.671 - 26 A CA 54.837 - 26 A HA 4.197 - 26 A CB 17.864 - 26 A C 180.594 - 27 Y N 116.913 - 27 Y HN 8.215 - 27 Y CA 61.213 - 27 Y HA 4.494 - 27 Y CB 37.359 - 27 Y C 177.996 - 28 S N 115.508 - 28 S HN 8.236 - 28 S CA 61.493 - 28 S HA 4.281 - 28 S CB 62.563 - 28 S C 178.039 - 29 V N 121.634 - 29 V HN 8.301 - 29 V CA 65.367 - 29 V HA 3.967 - 29 V CB 31.889 - 29 V C 177.736 - 30 Q N 117.640 - 30 Q HN 7.788 - 30 Q CA 56.603 - 30 Q HA 4.403 - 30 Q CB 29.281 - 30 Q CG 34.269 - 30 Q C 176.556 - 31 G N 106.776 - 31 G HN 7.939 - 31 G CA 45.567 - 31 G HA3 4.321 - 31 G HA2 3.905 - 31 G C 174.265 - 32 D N 122.276 - 32 D HN 8.309 - 32 D CA 52.539 - 32 D HA 5.027 - 32 D CB 40.155 - 33 K N 122.901 - 33 K HN 8.000 - 33 K CA 59.117 - 33 K HA 4.006 - 33 K CB 32.421 - 33 K CG 24.703 - 33 K C 178.538 - 34 W N 119.597 - 34 W HN 8.333 - 34 W CA 60.007 - 34 W HA 4.544 - 34 W CB 28.824 - 34 W C 179.397 - 35 R N 110.052 - 35 R HN 7.976 - 35 R CA 59.320 - 35 R HA 4.002 - 35 R CB 30.045 - 35 R CG 28.601 - 35 R C 179.079 - 36 A N 121.301 - 36 A HN 8.186 - 36 A CA 56.370 - 36 A HA 4.192 - 36 A CB 18.606 - 36 A C 179.814 - 37 L N 119.184 - 37 L HN 8.171 - 37 L CA 57.618 - 37 L HA 4.311 - 37 L CB 41.972 - 37 L CG 27.115 - 37 L C 179.320 - 38 G N 107.245 - 38 G HN 7.939 - 38 G CA 47.295 - 38 G HA3 3.971 - 38 G HA2 3.852 - 38 G C 177.537 - 39 Y N 121.607 - 39 Y HN 8.251 - 39 Y CA 62.889 - 39 Y HA 4.241 - 39 Y CB 38.492 - 39 Y C 177.540 - 40 A N 122.326 - 40 A HN 8.340 - 40 A CA 55.881 - 40 A HA 4.202 - 40 A CB 18.044 - 40 A C 180.644 - 41 K N 118.075 - 41 K HN 8.404 - 41 K CA 59.683 - 41 K HA 4.150 - 41 K CB 32.617 - 41 K CG 25.532 - 41 K C 179.686 - 42 A N 122.593 - 42 A HN 7.720 - 42 A CA 55.103 - 42 A HA 4.043 - 42 A CB 18.746 - 42 A C 179.049 - 43 I N 118.591 - 43 I HN 8.682 - 43 I CA 66.521 - 43 I HA 3.460 - 43 I CB 38.390 - 43 I C 177.587 - 44 N N 117.227 - 44 N HN 8.001 - 44 N CA 56.615 - 44 N HA 4.455 - 44 N CB 38.286 - 44 N C 177.906 - 45 A N 122.685 - 45 A HN 8.004 - 45 A CA 54.893 - 45 A HA 4.257 - 45 A CB 18.775 - 45 A C 180.644 - 46 L N 118.076 - 46 L HN 8.404 - 46 L CA 57.829 - 46 L HA 4.066 - 46 L CB 42.824 - 46 L CG 27.461 - 46 L C 179.806 - 47 K N 118.993 - 47 K HN 8.643 - 47 K CA 60.138 - 47 K HA 4.187 - 47 K CB 33.061 - 47 K CG 26.979 - 47 K C 177.680 - 48 S N 109.776 - 48 S HN 7.391 - 48 S CA 58.486 - 48 S HA 4.691 - 48 S CB 64.504 - 48 S C 174.069 - 49 F N 124.248 - 49 F HN 7.574 - 49 F CA 59.383 - 49 F CB 39.905 - 50 H CA 58.091 - 50 H HA 4.544 - 50 H CB 30.793 - 50 H C 172.393 - 51 K N 116.998 - 51 K HN 6.744 - 51 K CA 53.581 - 51 K CB 31.149 - 52 P CA 62.291 - 52 P HA 4.640 - 52 P CB 31.984 - 52 P CG 28.120 - 52 P C 176.911 - 53 V N 126.991 - 53 V HN 9.570 - 53 V CA 63.198 - 53 V HA 4.182 - 53 V CB 32.253 - 53 V C 176.923 - 54 T N 114.162 - 54 T HN 9.237 - 54 T CA 61.512 - 54 T HA 4.764 - 54 T CB 71.422 - 54 T C 174.427 - 55 S N 113.980 - 55 S HN 7.606 - 55 S CA 56.884 - 55 S HA 4.975 - 55 S CB 67.424 - 55 S C 173.877 - 56 Y N 123.859 - 56 Y HN 9.542 - 56 Y CA 61.956 - 56 Y HA 4.026 - 56 Y CB 38.613 - 56 Y C 176.762 - 57 Q N 118.893 - 57 Q HN 8.997 - 57 Q CA 59.540 - 57 Q HA 3.843 - 57 Q CB 27.886 - 57 Q CG 34.138 - 57 Q C 178.797 - 58 E N 118.956 - 58 E HN 7.782 - 58 E CA 58.983 - 58 E HA 4.053 - 58 E CB 30.882 - 58 E CG 36.991 - 58 E C 179.430 - 59 A N 121.950 - 59 A HN 8.144 - 59 A CA 55.317 - 59 A HA 3.803 - 59 A CB 17.524 - 59 A C 177.653 - 60 C N 109.664 - 60 C HN 7.840 - 60 C CA 61.656 - 60 C HA 3.938 - 60 C CB 26.986 - 60 C C 175.341 - 61 S N 114.429 - 61 S HN 7.480 - 61 S CA 58.852 - 61 S HA 4.514 - 61 S CB 64.305 - 61 S C 173.732 - 62 I N 126.829 - 62 I HN 7.210 - 62 I CA 59.830 - 62 I CB 38.435 - 63 P CA 64.296 - 63 P HA 4.305 - 63 P CB 31.838 - 63 P CG 28.037 - 63 P C 177.326 - 64 G N 110.995 - 64 G HN 8.592 - 64 G CA 44.974 - 64 G HA3 4.265 - 64 G HA2 3.617 - 64 G C 173.997 - 65 I N 120.242 - 65 I HN 7.688 - 65 I CA 61.134 - 65 I HA 4.107 - 65 I CB 36.348 - 65 I C 175.530 - 66 G N 112.037 - 66 G HN 7.991 - 66 G CA 44.275 - 66 G HA3 4.310 - 66 G HA2 4.062 - 66 G C 173.803 - 67 K N 119.437 - 67 K HN 8.422 - 67 K CA 60.677 - 67 K HA 4.106 - 67 K CB 32.984 - 67 K CG 25.250 - 68 R N 117.274 - 68 R HN 8.436 - 68 R CA 59.783 - 68 R HA 4.187 - 68 R CB 29.655 - 68 R CG 27.484 - 68 R C 179.789 - 69 M N 119.422 - 69 M HN 8.003 - 69 M CA 56.070 - 69 M HA 4.554 - 69 M CB 30.942 - 69 M CG 32.233 - 69 M C 178.162 - 70 A N 123.316 - 70 A HN 8.652 - 70 A CA 56.092 - 70 A HA 3.849 - 70 A CB 19.706 - 70 A C 179.240 - 71 E N 116.117 - 71 E HN 8.098 - 71 E CA 59.848 - 71 E HA 4.092 - 71 E CB 29.826 - 71 E CG 37.077 - 71 E C 179.479 - 72 K N 120.563 - 72 K HN 7.664 - 72 K CA 57.492 - 72 K HA 4.311 - 72 K CB 30.891 - 72 K CG 23.805 - 72 K C 178.401 - 73 I N 119.438 - 73 I HN 8.422 - 73 I CA 66.156 - 73 I HA 3.519 - 73 I CB 37.725 - 73 I C 176.994 - 74 I N 118.540 - 74 I HN 7.980 - 74 I CA 62.059 - 74 I HA 4.049 - 74 I CB 35.888 - 74 I C 177.407 - 75 E N 109.801 - 75 E HN 8.026 - 75 E CA 59.802 - 75 E HA 4.168 - 75 E CB 29.855 - 75 E CG 36.326 - 75 E C 180.189 - 76 I N 120.338 - 76 I HN 8.163 - 76 I CA 64.995 - 76 I HA 3.805 - 76 I CB 37.973 - 76 I C 179.345 - 77 L N 122.332 - 77 L HN 8.463 - 77 L CA 58.101 - 77 L HA 4.187 - 77 L CB 42.641 - 77 L CG 27.047 - 77 L C 179.451 - 78 E N 116.976 - 78 E HN 8.630 - 78 E CA 58.179 - 78 E HA 4.308 - 78 E CB 29.904 - 78 E CG 37.024 - 78 E C 178.112 - 79 S N 114.286 - 79 S HN 8.057 - 79 S CA 60.007 - 79 S HA 4.544 - 79 S CB 64.187 - 79 S C 175.666 - 80 G N 110.066 - 80 G HN 8.225 - 80 G CA 45.984 - 81 H N 118.855 - 81 H HN 8.105 - 81 H CA 56.493 - 81 H HA 4.717 - 81 H CB 31.090 - 81 H C 175.202 - 82 L N 121.397 - 82 L HN 8.078 - 82 L CA 55.200 - 82 L HA 4.446 - 82 L CB 42.574 - 82 L CG 27.084 - 82 L C 177.116 - 83 R N 121.927 - 83 R HN 8.339 - 83 R CA 56.326 - 83 R HA 4.385 - 83 R CB 30.964 - 83 R CG 27.031 - 83 R C 175.838 - 84 K N 123.358 - 84 K HN 8.353 - 84 K CA 56.337 - 84 K HA 4.401 - 84 K CB 33.191 - 84 K CG 24.910 - 84 K C 176.360 - 85 L N 123.775 - 85 L HN 8.386 - 85 L CA 55.064 - 85 L HA 4.488 - 85 L CB 42.705 - 85 L CG 27.151 - 85 L C 177.003 - 86 D N 121.054 - 86 D HN 8.348 - 86 D CA 54.398 - 86 D HA 4.654 - 86 D CB 41.396 - 87 H N 123.437 - 87 H HN 7.808 - 87 H CA 57.659 - 87 H CB 31.206 - -S2 -7 0.251318212025 Q -8 0.317678629002 K -9 0.438629730057 A -10 0.658843692952 T -11 0.800650387655 N -12 0.849413794677 H -13 0.855226006561 N -14 0.85295225859 L -15 0.863255429018 H -16 0.876253351319 I -17 0.890622008236 T -18 0.884803531262 E -19 0.882363659352 K -20 0.881668735537 L -21 0.89179753159 E -22 0.896360637289 V -23 0.889186957035 L -24 0.879956926975 A -25 0.86639051359 K -26 0.865519396012 A -27 0.859062438088 Y -28 0.846139191812 S -29 0.789637547611 V -30 0.727797562404 Q -31 0.70875738295 G -32 0.743841677891 D -33 0.817571169185 K -34 0.868160969418 W -35 0.884538641296 R -36 0.870976808022 A -37 0.856214373634 L -38 0.856447786835 G -39 0.870042597877 Y -40 0.878428403012 A -41 0.882593240519 K -42 0.886398654366 A -43 0.894356018706 I -44 0.889187131583 N -45 0.870977646823 A -46 0.846935963669 L -47 0.817844867648 K -48 0.804165580418 S -49 0.802355103547 F -50 0.815091566712 H -51 0.806055410834 K -52 0.783065634201 P -53 0.773274458564 V -54 0.795516262047 T -55 0.842481018528 S -56 0.880184711108 Y -57 0.896540509269 Q -58 0.896273269059 E -59 0.873563564311 A -60 0.832419302752 C -61 0.704714093426 S -62 0.649971243228 I -63 0.620341233131 P -64 0.665791323714 G -65 0.707787465482 I -66 0.766789267882 G -67 0.829501313106 K -68 0.859544998022 R -69 0.86547962701 M -70 0.868386273723 A -71 0.872666346897 E -72 0.859547013417 K -73 0.867874219676 I -74 0.872657051432 I -75 0.897492210369 E -76 0.885235478617 I -77 0.852700780852 L -78 0.783230775822 E -79 0.698672055169 S -80 0.613484870161 G -81 0.542676484408 H -82 0.445387258622 L -83 0.371858465403 R -84 0.277080220478 K -85 0.205032328432 L -86 0.143621795276 D -87 0.120126871657 H - -pH -7.00 diff --git a/train_model/shifts/5772.tab b/train_model/shifts/5772.tab deleted file mode 100644 index 7b15eb7..0000000 --- a/train_model/shifts/5772.tab +++ /dev/null @@ -1,843 +0,0 @@ -REMARK 17 D HN 8.220 25.743 11.048 -REMARK 17 D HA 4.591 25.743 11.048 -REMARK 17 D CA 54.059 25.743 11.048 -REMARK 17 D CB 41.725 25.743 11.048 -REMARK 17 D N 119.262 25.743 11.048 -REMARK 18 G HN 8.141 20.947 11.048 -REMARK 18 G HA2 4.048 20.947 11.048 -REMARK 18 G HA3 4.048 20.947 11.048 -REMARK 18 G C 176.240 20.947 11.048 -REMARK 18 G CA 45.044 20.947 11.048 -REMARK 18 G N 108.589 20.947 11.048 - -DATA SEQUENCE HHHHHHIEGR ASEPPADGGQ IKGVGSGRcL DVPDASTSDG TQLQLWDcHS -DATA SEQUENCE GTNQQWAATD AGELRVYGDK cLDAAGTSNG SKVQIYScWG GDNQKWRLNS -DATA SEQUENCE DGSVVGVQSG LcLDAVGNGT ANGTLIQLYT cSNGSNQRWT RT - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 7 I HN 8.094 - 7 I CA 60.878 - 7 I CB 38.888 - 7 I N 123.350 - 8 E HN 8.478 - 8 E HA 4.464 - 8 E CA 56.645 - 8 E CB 30.260 - 8 E CG 36.023 - 8 E N 125.572 - 9 G HN 8.398 - 9 G HA2 4.680 - 9 G HA3 4.680 - 9 G CA 45.305 - 9 G N 110.680 - 10 R HN 8.064 - 10 R CA 55.725 - 10 R CB 31.024 - 10 R CG 26.790 - 10 R N 120.666 - 11 A CA 52.501 - 11 A CB 19.362 - 11 A N 125.979 - 12 S HN 8.188 - 12 S HA 4.393 - 12 S CA 58.055 - 12 S CB 63.763 - 12 S N 115.255 - 13 E HN 8.194 - 13 E HA 4.600 - 13 E CA 54.246 - 13 E CB 29.840 - 13 E N 123.715 - 15 P CA 62.727 - 15 P CB 31.987 - 15 P CG 27.205 - 16 A HN 8.347 - 16 A CA 52.265 - 16 A CB 19.476 - 16 A N 125.026 - 19 G HN 8.242 - 19 G HA2 4.209 - 19 G HA3 4.209 - 19 G CA 45.295 - 19 G N 108.330 - 20 Q HN 8.265 - 20 Q HA 4.948 - 20 Q CA 55.643 - 20 Q CB 29.730 - 20 Q N 119.202 - 21 I HN 9.217 - 21 I HA 4.320 - 21 I CA 62.616 - 21 I CB 32.195 - 21 I N 123.846 - 22 K HN 9.173 - 22 K HA 4.998 - 22 K CA 54.777 - 22 K CB 35.746 - 22 K CG 24.630 - 22 K N 128.081 - 23 G HN 9.936 - 23 G HA2 3.696 - 23 G HA3 3.696 - 23 G CA 46.764 - 23 G N 115.983 - 24 V HN 8.332 - 24 V HA 3.466 - 24 V CA 65.786 - 24 V CB 31.839 - 24 V N 128.567 - 25 G HN 7.357 - 25 G HA2 3.361 - 25 G HA3 3.361 - 25 G CA 47.000 - 25 G N 104.465 - 26 S HN 7.779 - 26 S HA 4.123 - 26 S CA 58.553 - 26 S CB 65.153 - 26 S N 110.684 - 27 G HN 8.116 - 27 G HA2 4.041 - 27 G HA3 4.041 - 27 G CA 46.237 - 27 G N 112.862 - 28 R HN 8.016 - 28 R HA 4.644 - 28 R CA 56.239 - 28 R CB 33.754 - 28 R CG 31.018 - 28 R N 119.392 - 29 c HN 8.797 - 29 c HA 5.474 - 29 c CA 60.635 - 29 c CB 43.495 - 29 c N 119.088 - 30 L HN 8.608 - 30 L HA 4.266 - 30 L CA 56.300 - 30 L CB 42.610 - 30 L CG 26.206 - 30 L N 120.823 - 31 D HN 9.501 - 31 D HA 5.171 - 31 D CA 54.491 - 31 D CB 48.640 - 31 D N 134.222 - 32 V HN 7.645 - 32 V CA 60.000 - 32 V CB 32.227 - 32 V N 123.399 - 33 P HA 4.513 - 33 P CA 63.984 - 33 P CB 31.742 - 33 P CG 26.923 - 34 D HN 9.317 - 34 D HA 4.041 - 34 D CA 55.346 - 34 D CB 39.668 - 34 D N 122.125 - 35 A HN 8.247 - 35 A HA 3.822 - 35 A CA 52.977 - 35 A CB 16.291 - 35 A N 117.371 - 36 S HN 7.412 - 36 S HA 4.101 - 36 S CA 58.259 - 36 S CB 64.390 - 36 S N 110.789 - 37 T HN 8.276 - 37 T HA 4.259 - 37 T CA 60.221 - 37 T CB 68.759 - 37 T N 114.494 - 38 S HN 8.148 - 38 S HA 4.230 - 38 S CA 58.391 - 38 S CB 63.010 - 38 S N 118.183 - 39 D HN 8.698 - 39 D HA 4.183 - 39 D CA 55.865 - 39 D CB 39.489 - 39 D N 128.448 - 40 G HN 9.134 - 40 G HA2 4.342 - 40 G HA3 4.342 - 40 G CA 44.475 - 40 G N 109.812 - 41 T HN 7.256 - 41 T HA 4.092 - 41 T CA 64.233 - 41 T CB 69.129 - 41 T N 117.365 - 42 Q HN 8.854 - 42 Q HA 4.587 - 42 Q CA 56.279 - 42 Q CB 27.996 - 42 Q CG 33.741 - 42 Q N 129.631 - 43 L HN 7.882 - 43 L HA 4.430 - 43 L CA 53.519 - 43 L CB 42.634 - 43 L CG 28.251 - 43 L N 124.579 - 44 Q HN 8.137 - 44 Q HA 5.798 - 44 Q CA 52.486 - 44 Q CB 33.251 - 44 Q CG 31.259 - 44 Q N 112.969 - 45 L HN 8.531 - 45 L HA 5.137 - 45 L CA 53.300 - 45 L CB 45.080 - 45 L CG 22.487 - 45 L N 116.786 - 46 W HN 9.345 - 46 W CA 56.537 - 46 W CB 34.216 - 46 W N 122.512 - 47 D HN 7.437 - 47 D HA 4.480 - 47 D CA 56.518 - 47 D CB 41.933 - 47 D N 127.172 - 48 c HN 9.045 - 48 c HA 5.216 - 48 c CA 57.020 - 48 c CB 45.369 - 48 c N 122.604 - 49 H HN 9.630 - 49 H HA 4.944 - 49 H CA 55.248 - 49 H CB 31.487 - 49 H N 123.477 - 50 S HN 8.371 - 50 S HA 4.399 - 50 S CA 59.044 - 50 S CB 63.285 - 50 S N 113.059 - 51 G HN 10.326 - 51 G HA2 4.208 - 51 G HA3 4.208 - 51 G CA 45.035 - 51 G N 114.081 - 52 T HN 8.814 - 52 T HA 4.283 - 52 T CA 64.914 - 52 T CB 68.630 - 52 T N 115.410 - 53 N HN 8.767 - 53 N HA 3.989 - 53 N CA 54.486 - 53 N CB 37.137 - 53 N CG 177.500 - 53 N N 116.558 - 54 Q HN 7.079 - 54 Q HA 4.837 - 54 Q CA 54.517 - 54 Q CB 30.884 - 54 Q CG 33.243 - 54 Q N 114.976 - 55 Q HN 6.635 - 55 Q HA 4.184 - 55 Q CA 54.494 - 55 Q CB 29.077 - 55 Q CG 33.029 - 55 Q N 119.397 - 56 W HN 8.888 - 56 W HA 4.942 - 56 W CA 54.832 - 56 W CB 31.233 - 56 W N 124.989 - 57 A HN 9.748 - 57 A HA 4.754 - 57 A CA 50.469 - 57 A CB 20.983 - 57 A N 129.091 - 58 A HN 8.600 - 58 A HA 5.439 - 58 A CA 50.724 - 58 A CB 19.123 - 58 A N 127.284 - 59 T HN 8.189 - 59 T HA 4.921 - 59 T CA 59.115 - 59 T CB 72.285 - 59 T N 111.880 - 60 D HN 9.133 - 60 D HA 4.454 - 60 D CA 56.525 - 60 D CB 40.023 - 60 D N 123.114 - 61 A HN 7.597 - 61 A HA 4.406 - 61 A CA 51.873 - 61 A CB 18.752 - 61 A N 120.030 - 62 G HN 8.084 - 62 G HA2 4.291 - 62 G HA3 4.291 - 62 G CA 45.469 - 62 G N 106.242 - 63 E HN 7.171 - 63 E HA 5.025 - 63 E CA 54.272 - 63 E CB 32.261 - 63 E CG 35.246 - 63 E N 116.562 - 64 L HN 9.335 - 64 L HA 5.025 - 64 L CA 55.288 - 64 L CB 44.509 - 64 L CG 23.928 - 64 L N 123.938 - 65 R HN 9.396 - 65 R HA 5.630 - 65 R CA 55.472 - 65 R CB 34.751 - 65 R CG 29.327 - 65 R N 121.900 - 66 V HN 8.813 - 66 V HA 4.068 - 66 V CA 58.966 - 66 V CB 33.391 - 66 V N 123.482 - 67 Y HN 8.709 - 67 Y HA 4.127 - 67 Y CA 57.335 - 67 Y CB 37.173 - 67 Y N 118.626 - 68 G HN 8.435 - 68 G HA2 4.453 - 68 G HA3 4.453 - 68 G CA 46.524 - 68 G N 109.354 - 69 D HN 8.012 - 69 D HA 4.646 - 69 D CA 53.760 - 69 D CB 41.681 - 69 D N 118.979 - 70 K HN 8.202 - 70 K HA 4.951 - 70 K CA 53.602 - 70 K CB 33.285 - 70 K CG 24.910 - 70 K N 118.381 - 71 c HN 9.072 - 71 c HA 5.351 - 71 c CA 60.048 - 71 c CB 41.982 - 71 c N 120.009 - 72 L HN 9.004 - 72 L HA 4.343 - 72 L CA 56.818 - 72 L CB 42.232 - 72 L CG 24.232 - 73 D HN 9.722 - 73 D HA 5.301 - 73 D CA 54.874 - 73 D CB 47.433 - 73 D N 135.027 - 74 A HN 8.480 - 74 A HA 5.002 - 74 A CA 50.902 - 74 A CB 21.493 - 74 A N 127.986 - 75 A HN 8.616 - 75 A HA 4.480 - 75 A CA 52.227 - 75 A CB 19.259 - 75 A N 125.917 - 76 G HN 7.321 - 76 G HA2 4.261 - 76 G HA3 4.261 - 76 G CA 44.762 - 76 G N 104.947 - 77 T HN 8.396 - 77 T HA 4.260 - 77 T CA 60.187 - 77 T CB 69.123 - 77 T N 106.303 - 78 S HN 7.307 - 78 S HA 4.644 - 78 S CA 56.374 - 78 S CB 65.769 - 78 S N 113.500 - 79 N HN 8.819 - 79 N HA 4.262 - 79 N CA 54.254 - 79 N CB 37.788 - 79 N CG 177.930 - 79 N N 122.377 - 80 G HN 9.338 - 80 G HA2 4.315 - 80 G HA3 4.315 - 80 G CA 44.650 - 80 G N 112.220 - 81 S HN 7.898 - 81 S HA 4.318 - 81 S CA 60.942 - 81 S CB 64.351 - 81 S N 117.600 - 82 K HN 8.627 - 82 K HA 4.095 - 82 K CA 57.875 - 82 K CB 34.132 - 82 K CG 25.356 - 82 K N 122.613 - 83 V HN 6.884 - 83 V HA 4.752 - 83 V CA 61.908 - 83 V CB 32.230 - 83 V N 121.036 - 84 Q HN 9.516 - 84 Q HA 5.679 - 84 Q CA 53.495 - 84 Q CB 33.082 - 84 Q CG 30.881 - 84 Q N 126.017 - 85 I HN 7.563 - 85 I HA 5.516 - 85 I CA 59.656 - 85 I CB 42.617 - 85 I N 108.702 - 86 Y HN 8.841 - 86 Y HA 4.460 - 86 Y CA 58.406 - 86 Y CB 45.380 - 86 Y N 124.146 - 87 S HN 7.897 - 87 S HA 4.479 - 87 S CA 61.242 - 87 S CB 63.537 - 87 S N 122.015 - 88 c HN 8.343 - 88 c HA 5.090 - 88 c CA 56.287 - 88 c CB 43.867 - 88 c N 124.360 - 89 W HN 9.208 - 89 W HA 5.080 - 89 W CA 56.009 - 89 W CB 30.508 - 89 W N 122.198 - 90 G HN 8.789 - 90 G HA2 4.071 - 90 G HA3 4.071 - 90 G CA 45.303 - 90 G N 111.700 - 91 G HN 5.461 - 91 G HA2 3.356 - 91 G HA3 3.356 - 91 G CA 44.742 - 91 G N 103.818 - 92 D HN 8.998 - 92 D HA 4.048 - 92 D CA 57.115 - 92 D CB 39.609 - 92 D N 123.715 - 93 N HN 8.612 - 93 N HA 4.230 - 93 N CA 55.001 - 93 N CB 36.121 - 93 N CG 177.640 - 93 N N 116.517 - 94 Q HN 7.309 - 94 Q HA 5.111 - 94 Q CA 53.577 - 94 Q CB 28.833 - 94 Q CG 33.380 - 94 Q N 117.999 - 95 K HN 6.558 - 95 K HA 4.812 - 95 K CA 54.661 - 95 K CB 34.674 - 95 K CG 25.256 - 95 K N 117.810 - 96 W HN 9.375 - 96 W HA 5.134 - 96 W CA 55.888 - 96 W CB 32.857 - 96 W N 124.586 - 97 R HN 9.723 - 97 R HA 4.537 - 97 R CA 54.675 - 97 R CB 31.823 - 97 R N 124.217 - 98 L HN 8.680 - 98 L HA 4.731 - 98 L CA 54.438 - 98 L CB 39.476 - 98 L CG 27.897 - 98 L N 126.978 - 99 N HN 8.148 - 99 N CA 53.180 - 99 N CB 40.421 - 99 N CG 175.790 - 99 N N 122.591 - 100 S HA 4.261 - 100 S CA 61.200 - 100 S CB 62.740 - 101 D HN 7.850 - 101 D HA 4.509 - 101 D CA 53.625 - 101 D CB 39.931 - 101 D N 119.363 - 102 G HN 7.951 - 102 G HA2 4.533 - 102 G HA3 4.533 - 102 G CA 45.452 - 102 G N 107.627 - 103 S HN 8.551 - 103 S HA 5.008 - 103 S CA 58.772 - 103 S CB 65.410 - 103 S N 117.626 - 104 V HN 9.244 - 104 V HA 4.922 - 104 V CA 62.009 - 104 V CB 32.746 - 104 V N 125.081 - 105 V HN 8.860 - 105 V HA 4.863 - 105 V CA 60.040 - 105 V CB 35.493 - 105 V N 126.101 - 106 G HN 9.393 - 106 G HA2 3.444 - 106 G HA3 3.444 - 106 G CA 46.860 - 106 G N 115.196 - 107 V HN 7.851 - 107 V HA 3.280 - 107 V CA 66.277 - 107 V CB 31.363 - 107 V N 128.283 - 108 Q HN 6.495 - 108 Q HA 3.908 - 108 Q CA 58.050 - 108 Q CB 29.609 - 108 Q CG 33.448 - 108 Q N 115.244 - 109 S HN 8.036 - 109 S HA 4.046 - 109 S CA 59.354 - 109 S CB 64.335 - 109 S N 109.150 - 110 G HN 8.476 - 110 G HA2 4.020 - 110 G HA3 4.020 - 110 G CA 46.263 - 110 G N 113.292 - 111 L HN 7.877 - 111 L HA 4.620 - 111 L CA 53.625 - 111 L CB 43.504 - 111 L CG 27.000 - 111 L N 119.523 - 112 c HN 8.262 - 112 c HA 5.469 - 112 c CA 60.852 - 112 c CB 43.413 - 112 c N 118.540 - 113 L HN 8.608 - 113 L HA 4.259 - 113 L CA 56.533 - 113 L CB 43.246 - 113 L CG 23.681 - 113 L N 120.808 - 114 D HN 9.308 - 114 D HA 5.246 - 114 D CA 54.560 - 114 D CB 47.675 - 114 D N 130.601 - 115 A HN 8.193 - 115 A HA 4.864 - 115 A CA 51.765 - 115 A CB 18.248 - 115 A N 128.002 - 116 V HN 8.447 - 116 V HA 4.951 - 116 V CA 64.498 - 116 V CB 32.111 - 116 V N 126.797 - 117 G HN 9.075 - 117 G HA2 3.688 - 117 G HA3 3.688 - 117 G CA 46.200 - 117 G N 119.076 - 118 N HN 8.110 - 118 N HA 3.954 - 118 N CA 54.253 - 118 N CB 37.764 - 118 N CG 180.900 - 118 N N 113.721 - 119 G HN 7.601 - 119 G HA2 3.849 - 119 G HA3 3.849 - 119 G CA 46.142 - 119 G N 105.750 - 120 T HN 8.190 - 120 T HA 4.176 - 120 T CA 59.768 - 120 T CB 70.368 - 120 T N 107.638 - 121 A HN 7.202 - 121 A HA 4.013 - 121 A CA 51.527 - 121 A CB 20.751 - 121 A N 122.847 - 122 N HN 8.341 - 122 N HA 4.040 - 122 N CA 53.980 - 122 N CB 36.120 - 122 N CG 181.200 - 122 N N 120.121 - 123 G HN 9.475 - 123 G HA2 4.424 - 123 G HA3 4.424 - 123 G CA 44.479 - 123 G N 112.986 - 124 T HN 7.680 - 124 T HA 3.933 - 124 T CA 65.155 - 124 T CB 70.294 - 124 T N 119.036 - 125 L HN 8.469 - 125 L HA 4.837 - 125 L CA 55.107 - 125 L CB 43.369 - 125 L CG 26.760 - 125 L N 127.341 - 126 I HN 7.027 - 126 I HA 4.919 - 126 I CA 57.549 - 126 I CB 36.506 - 126 I N 116.655 - 127 Q HN 9.337 - 127 Q HA 5.411 - 127 Q CA 52.899 - 127 Q CB 32.220 - 127 Q CG 31.093 - 127 Q N 126.014 - 128 L HN 8.216 - 128 L HA 5.245 - 128 L CA 53.180 - 128 L CB 44.829 - 128 L CG 22.735 - 128 L N 117.164 - 129 Y HN 9.438 - 129 Y HA 4.723 - 129 Y CA 58.380 - 129 Y N 124.233 - 130 T HN 7.540 - 130 T HA 3.881 - 130 T CA 64.750 - 130 T CB 70.479 - 130 T N 122.071 - 131 c HN 9.397 - 131 c HA 5.219 - 131 c CA 56.992 - 131 c CB 43.506 - 131 c N 129.282 - 132 S HN 10.216 - 132 S HA 4.649 - 132 S CA 57.490 - 132 S CB 65.733 - 132 S N 121.715 - 133 N HN 8.947 - 133 N HA 4.479 - 133 N CA 54.547 - 133 N CB 38.009 - 133 N CG 178.200 - 133 N N 118.719 - 134 G HN 8.069 - 134 G HA2 4.045 - 134 G HA3 4.045 - 134 G CA 45.235 - 134 G N 105.926 - 135 S HA 4.208 - 135 S CA 61.120 - 135 S CB 62.493 - 135 S N 119.272 - 136 N HN 8.264 - 136 N HA 4.425 - 136 N CA 54.271 - 136 N CB 37.752 - 136 N CG 178.100 - 136 N N 119.146 - 137 Q HN 7.382 - 137 Q HA 5.027 - 137 Q CA 53.736 - 137 Q CB 30.533 - 137 Q CG 32.784 - 137 Q N 115.701 - 138 R HN 6.556 - 138 R HA 4.618 - 138 R CA 54.554 - 138 R CB 32.704 - 138 R CG 27.371 - 138 R N 119.547 - 139 W HN 9.388 - 139 W HA 5.386 - 139 W CA 55.721 - 139 W CB 31.857 - 139 W N 127.411 - 140 T HN 9.907 - 140 T HA 4.705 - 140 T CA 60.034 - 140 T CB 70.923 - 140 T N 117.338 - 141 R HN 8.582 - 141 R HA 5.195 - 141 R CA 54.612 - 141 R CB 31.075 - 141 R CG 27.022 - 141 R N 123.935 - 142 T HN 7.924 - 142 T CA 62.537 - 142 T CB 70.623 - 142 T N 120.481 - -S2 -7 0.535183316644 I -8 0.591781072404 E -9 0.732559075474 G -10 0.71546864369 R -11 0.628102011233 A -12 0.475361775239 S -13 0.407146535798 E -15 0.44182222935 P -16 0.492801781118 NONE -19 0.628353092778 G -20 0.738829719562 Q -21 0.820776255904 I -22 0.872779124931 K -23 0.890540073118 G -24 0.899339567289 V -25 0.872589089903 G -26 0.793019982377 S -27 0.781378836695 G -28 0.792926291244 R -29 0.876086826596 C -30 0.878785185916 L -31 0.87649247674 D -32 0.843003014472 V -33 0.837000715419 P -34 0.838702539276 D -35 0.833487736628 A -36 0.794983315466 S -37 0.783581469355 T -38 0.791355289201 S -39 0.838938863604 D -40 0.836419320355 G -41 0.829589036109 T -42 0.83846143993 Q -43 0.874649522357 L -44 0.921055406682 Q -45 0.923218214493 L -46 0.921307642396 W -47 0.912180349566 D -48 0.898031113991 C -49 0.805762634231 H -50 0.766857062238 S -51 0.760233696429 G -52 0.832216084124 T -53 0.867356890746 N -54 0.874933410181 Q -55 0.864877217876 Q -56 0.87516564269 W -57 0.891392316077 A -58 0.909863083424 A -59 0.897981285014 T -60 0.86628053243 D -61 0.835711668616 A -62 0.819947036067 G -63 0.843758473593 E -64 0.867212623929 L -65 0.891454867266 R -66 0.878478857307 V -67 0.854390098003 Y -68 0.842377523789 G -69 0.853431894745 D -70 0.881701785297 K -71 0.904601498529 C -72 0.907864478486 L -73 0.906265053956 D -74 0.857858923371 A -75 0.799973525062 A -76 0.77737392445 G -77 0.791472650635 T -78 0.824229345116 S -79 0.821259049559 N -80 0.810567482404 G -81 0.802816524758 S -82 0.828674412752 K -83 0.873057502836 V -84 0.918776906771 Q -85 0.920924300838 I -86 0.902673294065 Y -87 0.891710811379 S -88 0.881883581502 C -89 0.850725172996 W -90 0.839248378827 G -91 0.847456365792 G -92 0.889674377454 D -93 0.90500651734 N -94 0.908540412562 Q -95 0.895308575646 K -96 0.881470555939 W -97 0.854228282278 R -98 0.837219617788 L -99 0.808697071845 N -100 0.800500908001 S -101 0.783727714344 D -102 0.795361627125 G -103 0.819744338201 S -104 0.859486550394 V -105 0.895747823731 V -106 0.908699820879 G -107 0.914861005034 V -108 0.880600264988 Q -109 0.825017360385 S -110 0.812630404437 G -111 0.831477060361 L -112 0.88814391732 C -113 0.889661143306 L -114 0.898350706956 D -115 0.880657993868 A -116 0.883535678851 V -117 0.850643939126 G -118 0.833139553505 N -119 0.807134946523 G -120 0.816419074352 T -121 0.829523096157 A -122 0.856785905215 N -123 0.865119193396 G -124 0.883623669767 T -125 0.89801512148 L -126 0.922941958913 I -127 0.921950723552 Q -128 0.909506465071 L -129 0.897335229191 Y -130 0.89962032203 T -131 0.901261860014 C -132 0.833719134169 S -133 0.785970537526 N -134 0.74693899386 G -135 0.793878486656 S -136 0.832936333765 N -137 0.886686546604 Q -138 0.890383515985 R -139 0.890542110539 W -140 0.88315560374 T -141 0.879432873636 R -142 0.879434510061 T - -pH -6.10 diff --git a/train_model/shifts/5789.tab b/train_model/shifts/5789.tab deleted file mode 100644 index 0c09e0f..0000000 --- a/train_model/shifts/5789.tab +++ /dev/null @@ -1,1146 +0,0 @@ -REMARK 8 L HA 4.280 60.220 22.542 -REMARK 8 L HN 8.130 60.220 22.542 -REMARK 8 L C 176.620 60.220 22.542 -REMARK 8 L CA 55.490 60.220 22.542 -REMARK 8 L CB 42.660 60.220 22.542 -REMARK 8 L CG 27.410 60.220 22.542 -REMARK 8 L N 125.226 60.220 22.542 -REMARK 9 Q HA 4.510 55.370 22.542 -REMARK 9 Q HN 8.440 55.370 22.542 -REMARK 9 Q C 177.700 55.370 22.542 -REMARK 9 Q CA 54.990 55.370 22.542 -REMARK 9 Q CB 29.110 55.370 22.542 -REMARK 9 Q CG 33.660 55.370 22.542 -REMARK 9 Q N 123.356 55.370 22.542 -REMARK 10 L HA 4.040 43.567 22.542 -REMARK 10 L HN 8.930 43.567 22.542 -REMARK 10 L C 178.430 43.567 22.542 -REMARK 10 L CA 57.720 43.567 22.542 -REMARK 10 L CB 41.960 43.567 22.542 -REMARK 10 L CG 27.240 43.567 22.542 -REMARK 10 L N 125.216 43.567 22.542 -REMARK 11 S HA 4.500 37.790 22.542 -REMARK 11 S HN 8.680 37.790 22.542 -REMARK 11 S C 174.890 37.790 22.542 -REMARK 11 S CA 60.640 37.790 22.542 -REMARK 11 S CB 62.570 37.790 22.542 -REMARK 11 S N 114.126 37.790 22.542 -REMARK 44 S HA 4.010 40.517 22.542 -REMARK 44 S HN 7.850 40.517 22.542 -REMARK 44 S C 173.630 40.517 22.542 -REMARK 44 S CA 58.880 40.517 22.542 -REMARK 44 S CB 61.610 40.517 22.542 -REMARK 44 S N 113.706 40.517 22.542 -REMARK 45 L HA 4.980 36.997 22.542 -REMARK 45 L HN 7.590 36.997 22.542 -REMARK 45 L CA 51.260 36.997 22.542 -REMARK 45 L CB 45.540 36.997 22.542 -REMARK 45 L N 118.786 36.997 22.542 -REMARK 77 E HA 4.320 44.437 22.542 -REMARK 77 E HN 8.860 44.437 22.542 -REMARK 77 E C 174.830 44.437 22.542 -REMARK 77 E CA 56.890 44.437 22.542 -REMARK 77 E CB 29.780 44.437 22.542 -REMARK 77 E CG 36.490 44.437 22.542 -REMARK 77 E N 122.206 44.437 22.542 -REMARK 78 E HA 4.280 53.223 22.542 -REMARK 78 E HN 8.350 53.223 22.542 -REMARK 78 E C 176.890 53.223 22.542 -REMARK 78 E CA 57.230 53.223 22.542 -REMARK 78 E CB 30.760 53.223 22.542 -REMARK 78 E CG 36.410 53.223 22.542 -REMARK 78 E N 119.916 53.223 22.542 -REMARK 79 D HA 4.580 57.317 22.542 -REMARK 79 D HN 8.460 57.317 22.542 -REMARK 79 D C 176.080 57.317 22.542 -REMARK 79 D CA 54.880 57.317 22.542 -REMARK 79 D CB 40.420 57.317 22.542 -REMARK 79 D N 119.946 57.317 22.542 -REMARK 80 T HA 4.260 53.210 22.542 -REMARK 80 T HN 7.770 53.210 22.542 -REMARK 80 T C 175.050 53.210 22.542 -REMARK 80 T CA 62.490 53.210 22.542 -REMARK 80 T CB 69.520 53.210 22.542 -REMARK 80 T N 113.746 53.210 22.542 -REMARK 81 L HA 4.250 46.173 22.542 -REMARK 81 L HN 8.050 46.173 22.542 -REMARK 81 L C 176.540 46.173 22.542 -REMARK 81 L CA 56.900 46.173 22.542 -REMARK 81 L CB 43.050 46.173 22.542 -REMARK 81 L CG 27.050 46.173 22.542 -REMARK 81 L N 121.116 46.173 22.542 -REMARK 101 N HA 4.340 36.907 22.542 -REMARK 101 N HN 8.080 36.907 22.542 -REMARK 101 N C 173.770 36.907 22.542 -REMARK 101 N CA 54.800 36.907 22.542 -REMARK 101 N CB 38.380 36.907 22.542 -REMARK 101 N CG 180.630 36.907 22.542 -REMARK 101 N N 112.826 36.907 22.542 -REMARK 144 Q HA 4.460 38.363 22.542 -REMARK 144 Q HN 8.800 38.363 22.542 -REMARK 144 Q C 174.820 38.363 22.542 -REMARK 144 Q CA 55.250 38.363 22.542 -REMARK 144 Q CB 30.990 38.363 22.542 -REMARK 144 Q CG 34.030 38.363 22.542 -REMARK 144 Q N 118.286 38.363 22.542 -REMARK 154 T HA 3.960 44.407 22.542 -REMARK 154 T HN 7.200 44.407 22.542 -REMARK 154 T C 174.470 44.407 22.542 -REMARK 154 T CA 62.700 44.407 22.542 -REMARK 154 T CB 69.640 44.407 22.542 -REMARK 154 T N 107.786 44.407 22.542 -REMARK 155 D HA 4.600 59.367 22.542 -REMARK 155 D HN 7.380 59.367 22.542 -REMARK 155 D C 176.420 59.367 22.542 -REMARK 155 D CA 54.950 59.367 22.542 -REMARK 155 D CB 40.830 59.367 22.542 -REMARK 155 D N 123.256 59.367 22.542 -REMARK 156 T HA 4.350 67.823 22.542 -REMARK 156 T HN 8.210 67.823 22.542 -REMARK 156 T C 175.030 67.823 22.542 -REMARK 156 T CA 61.780 67.823 22.542 -REMARK 156 T CB 69.280 67.823 22.542 -REMARK 156 T N 113.496 67.823 22.542 -REMARK 157 E HA 4.280 64.313 22.542 -REMARK 157 E HN 8.250 64.313 22.542 -REMARK 157 E C 177.100 64.313 22.542 -REMARK 157 E CA 57.100 64.313 22.542 -REMARK 157 E CB 30.480 64.313 22.542 -REMARK 157 E CG 36.680 64.313 22.542 -REMARK 157 E N 122.916 64.313 22.542 - -DATA SEQUENCE MTNNDTTLQL SSVLNRECTR SRVHCQSKKR ALEIISELAA KQLSLPPQVV -DATA SEQUENCE FEAILTREKM GSTGIGNGIA IPHGKLEEDT LRAVGVFVQL ETPIAFDAID -DATA SEQUENCE NQPVDLLFAL LVPADQTKTH LHTLSLVAKR LADKTICRRL RAAQSDEELY -DATA SEQUENCE QIITDTEGTP DEA -DATA SEQUENCE QIITDTEGTP DEA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M HA 4.500 - 1 M C 176.120 - 1 M CA 55.680 - 1 M CB 33.050 - 1 M CG 32.020 - 2 T HA 4.490 - 2 T HN 8.150 - 2 T CA 61.610 - 2 T CB 69.900 - 2 T N 115.156 - 3 N HN 8.030 - 3 N C 176.550 - 3 N CA 54.860 - 3 N CB 38.880 - 3 N CG 178.190 - 3 N N 126.566 - 4 N HA 4.690 - 4 N HN 8.340 - 4 N CA 53.450 - 4 N CB 39.050 - 4 N CG 177.010 - 4 N N 120.106 - 5 D HA 4.180 - 5 D HN 8.280 - 5 D C 176.840 - 5 D CA 54.930 - 5 D CB 41.170 - 5 D N 121.096 - 6 T HA 4.310 - 6 T HN 8.100 - 6 T C 174.980 - 6 T CA 62.640 - 6 T CB 69.360 - 6 T N 114.426 - 7 T HA 4.370 - 7 T HN 8.050 - 7 T C 174.570 - 7 T CA 62.830 - 7 T CB 69.580 - 7 T N 117.166 - 12 S HA 4.440 - 12 S HN 7.820 - 12 S C 175.150 - 12 S CA 60.630 - 12 S CB 63.730 - 12 S N 116.056 - 13 V HA 4.600 - 13 V HN 7.470 - 13 V C 173.630 - 13 V CA 61.570 - 13 V CB 33.850 - 13 V N 113.716 - 14 L HA 5.070 - 14 L HN 8.110 - 14 L C 173.710 - 14 L CA 53.770 - 14 L CB 45.790 - 14 L CG 28.300 - 14 L N 125.026 - 15 N HA 5.060 - 15 N HN 8.440 - 15 N C 176.760 - 15 N CA 50.690 - 15 N CB 40.540 - 15 N N 124.686 - 16 R HA 3.390 - 16 R HN 8.430 - 16 R C 179.470 - 16 R CA 59.640 - 16 R CB 29.760 - 16 R CG 28.170 - 16 R N 122.816 - 17 E HA 4.110 - 17 E HN 8.630 - 17 E C 177.290 - 17 E CA 59.160 - 17 E CB 29.320 - 17 E CG 37.140 - 17 E N 119.176 - 18 C HA 4.570 - 18 C HN 7.390 - 18 C C 171.390 - 18 C CA 59.020 - 18 C CB 29.830 - 18 C N 114.436 - 19 T HA 5.630 - 19 T HN 7.470 - 19 T C 174.150 - 19 T CA 62.520 - 19 T CB 69.090 - 19 T N 118.136 - 20 R HA 4.760 - 20 R HN 8.560 - 20 R C 172.910 - 20 R CA 52.810 - 20 R CB 34.500 - 20 R CG 26.520 - 20 R N 123.326 - 21 S HA 4.750 - 21 S HN 8.930 - 21 S C 172.870 - 21 S CA 56.750 - 21 S CB 67.660 - 21 S N 117.976 - 22 R HA 3.310 - 22 R HN 9.020 - 22 R C 175.330 - 22 R CA 56.530 - 22 R CB 27.520 - 22 R CG 25.700 - 22 R N 120.006 - 23 V HA 3.800 - 23 V HN 8.670 - 23 V CA 63.910 - 23 V CB 32.420 - 23 V N 120.236 - 24 H HA 3.100 - 24 H CA 53.230 - 24 H CB 28.960 - 25 C HN 7.280 - 25 C C 174.350 - 25 C CA 56.090 - 25 C CB 29.540 - 25 C N 119.526 - 26 Q HA 4.320 - 26 Q HN 8.350 - 26 Q CA 58.950 - 26 Q CB 29.570 - 26 Q N 124.856 - 27 S HA 4.280 - 27 S C 175.400 - 27 S CA 62.770 - 27 S CB 62.880 - 28 K HA 3.810 - 28 K HN 8.310 - 28 K C 176.630 - 28 K CA 60.120 - 28 K CB 30.910 - 28 K CG 25.090 - 28 K N 123.086 - 29 K HA 3.810 - 29 K HN 8.460 - 29 K C 178.040 - 29 K CA 60.710 - 29 K CB 32.600 - 29 K CG 25.370 - 29 K N 119.056 - 30 R HA 4.250 - 30 R HN 7.630 - 30 R C 177.860 - 30 R CA 56.960 - 30 R CB 29.000 - 30 R CG 26.910 - 30 R N 117.266 - 31 A HA 4.010 - 31 A HN 8.130 - 31 A C 179.330 - 31 A CA 56.000 - 31 A CB 17.770 - 31 A N 123.466 - 32 L HA 4.040 - 32 L HN 8.160 - 32 L C 180.380 - 32 L CA 57.950 - 32 L CB 40.690 - 32 L CG 26.700 - 32 L N 115.376 - 33 E HA 3.850 - 33 E HN 8.640 - 33 E C 179.110 - 33 E CA 60.260 - 33 E CB 30.360 - 33 E CG 36.930 - 33 E N 124.726 - 34 I HA 3.670 - 34 I HN 8.730 - 34 I C 178.730 - 34 I CA 65.780 - 34 I CB 38.560 - 34 I N 123.036 - 35 I HA 3.520 - 35 I HN 7.980 - 35 I C 177.310 - 35 I CA 65.530 - 35 I CB 38.250 - 35 I N 118.626 - 36 S HA 4.050 - 36 S HN 8.080 - 36 S CA 62.880 - 36 S CB 69.730 - 36 S N 116.086 - 37 E HA 3.860 - 37 E C 179.540 - 37 E CA 59.800 - 37 E CB 29.760 - 37 E CG 36.360 - 38 L HA 4.120 - 38 L HN 7.780 - 38 L C 179.400 - 38 L CA 57.930 - 38 L CB 42.130 - 38 L CG 27.290 - 38 L N 119.946 - 39 A HA 3.900 - 39 A HN 8.260 - 39 A C 179.480 - 39 A CA 54.930 - 39 A CB 18.630 - 39 A N 119.946 - 40 A HA 3.740 - 40 A HN 8.700 - 40 A C 179.630 - 40 A CA 56.180 - 40 A CB 18.350 - 40 A N 119.346 - 41 K HA 4.170 - 41 K HN 7.310 - 41 K C 179.380 - 41 K CA 58.890 - 41 K CB 32.260 - 41 K CG 25.050 - 41 K N 116.146 - 42 Q HA 4.100 - 42 Q HN 7.150 - 42 Q C 177.380 - 42 Q CA 56.840 - 42 Q CB 28.950 - 42 Q CG 34.050 - 42 Q N 116.106 - 43 L HA 4.300 - 43 L HN 7.570 - 43 L C 175.570 - 43 L CA 54.760 - 43 L CB 44.260 - 43 L CG 26.560 - 43 L N 117.216 - 47 P HA 3.950 - 47 P C 177.900 - 47 P CA 65.680 - 47 P CB 31.720 - 47 P CG 27.790 - 48 Q HA 4.130 - 48 Q HN 8.840 - 48 Q C 178.200 - 48 Q CA 59.430 - 48 Q CB 27.920 - 48 Q CG 33.430 - 48 Q N 115.796 - 49 V HA 3.850 - 49 V HN 7.300 - 49 V C 178.630 - 49 V CA 65.610 - 49 V CB 32.340 - 49 V N 118.756 - 50 V HA 3.440 - 50 V HN 6.850 - 50 V C 176.490 - 50 V CA 66.550 - 50 V CB 31.760 - 50 V N 120.996 - 51 F HA 4.200 - 51 F HN 8.810 - 51 F C 177.120 - 51 F CA 61.550 - 51 F CB 39.560 - 51 F N 121.476 - 52 E HA 3.850 - 52 E HN 8.250 - 52 E C 179.310 - 52 E CA 59.350 - 52 E CB 29.190 - 52 E CG 36.490 - 52 E N 117.406 - 53 A HA 4.270 - 53 A HN 7.470 - 53 A C 180.900 - 53 A CA 55.650 - 53 A CB 18.030 - 53 A N 123.636 - 54 I HA 4.100 - 54 I HN 7.860 - 54 I C 179.030 - 54 I CA 63.800 - 54 I CB 37.910 - 54 I N 119.926 - 55 L HA 3.720 - 55 L HN 8.830 - 55 L C 178.700 - 55 L CA 57.530 - 55 L CB 41.300 - 55 L CG 26.660 - 55 L N 123.776 - 56 T HA 3.730 - 56 T HN 8.250 - 56 T C 176.070 - 56 T CA 67.420 - 56 T CB 68.940 - 56 T N 116.606 - 57 R HA 4.420 - 57 R HN 6.900 - 57 R C 180.060 - 57 R CA 57.300 - 57 R CB 29.150 - 57 R CG 26.240 - 57 R N 120.426 - 58 E HA 3.980 - 58 E HN 8.630 - 58 E C 176.180 - 58 E CA 58.320 - 58 E CB 29.650 - 58 E CG 35.300 - 58 E N 126.226 - 59 K HA 4.630 - 59 K HN 8.250 - 59 K C 178.340 - 59 K CA 58.720 - 59 K CB 32.670 - 59 K CG 25.800 - 59 K N 117.166 - 60 M HA 4.330 - 60 M HN 7.570 - 60 M C 176.730 - 60 M CA 56.540 - 60 M CB 32.600 - 60 M CG 32.050 - 60 M N 117.386 - 61 G HA2 4.180 - 61 G HA3 3.650 - 61 G HN 7.240 - 61 G C 171.440 - 61 G CA 45.610 - 61 G N 109.726 - 62 S HA 4.740 - 62 S HN 8.330 - 62 S C 178.180 - 62 S CA 57.690 - 62 S CB 64.580 - 62 S N 117.136 - 63 T HA 4.340 - 63 T HN 9.820 - 63 T C 176.290 - 63 T CA 63.160 - 63 T CB 68.420 - 63 T N 121.746 - 64 G HA2 4.620 - 64 G HA3 3.440 - 64 G HN 8.390 - 64 G C 174.590 - 64 G CA 47.970 - 64 G N 108.966 - 65 I HA 4.350 - 65 I HN 7.550 - 65 I C 175.650 - 65 I CA 62.530 - 65 I CB 38.060 - 65 I N 120.486 - 66 G HA2 4.460 - 66 G HA3 3.610 - 66 G HN 9.670 - 66 G C 174.470 - 66 G CA 43.200 - 66 G N 114.576 - 67 N HA 4.350 - 67 N HN 10.050 - 67 N C 176.370 - 67 N CA 54.300 - 67 N CB 37.610 - 67 N CG 178.560 - 67 N N 116.756 - 68 G HA2 4.260 - 68 G HA3 3.930 - 68 G HN 9.130 - 68 G C 173.100 - 68 G CA 46.770 - 68 G N 105.316 - 69 I HA 5.220 - 69 I HN 7.180 - 69 I C 175.760 - 69 I CA 58.890 - 69 I CB 40.230 - 69 I N 118.946 - 70 A HA 5.350 - 70 A HN 8.870 - 70 A C 175.090 - 70 A CA 50.940 - 70 A CB 24.770 - 70 A N 128.116 - 71 I HA 6.020 - 71 I HN 7.770 - 71 I CA 57.270 - 71 I CB 39.030 - 71 I N 115.566 - 72 P HA 4.920 - 72 P C 175.270 - 72 P CA 63.180 - 72 P CB 32.150 - 72 P CG 27.700 - 73 H HA 5.330 - 73 H HN 8.950 - 73 H C 172.210 - 73 H CA 55.330 - 73 H CB 31.260 - 73 H N 115.566 - 74 G HA2 4.270 - 74 G HA3 4.270 - 74 G HN 7.870 - 74 G C 170.720 - 74 G CA 44.690 - 74 G N 99.946 - 75 K HA 5.190 - 75 K HN 8.590 - 75 K C 175.170 - 75 K CA 54.280 - 75 K CB 34.600 - 75 K CG 24.210 - 75 K N 122.726 - 76 L HA 4.640 - 76 L HN 8.400 - 76 L C 176.590 - 76 L CA 52.880 - 76 L CB 43.830 - 76 L CG 27.110 - 76 L N 124.466 - 82 R HA 4.660 - 82 R HN 7.720 - 82 R C 175.850 - 82 R CA 54.400 - 82 R CB 32.470 - 82 R CG 26.240 - 82 R N 117.416 - 83 A HA 4.820 - 83 A HN 8.230 - 83 A C 176.000 - 83 A CA 51.460 - 83 A CB 19.400 - 83 A N 121.736 - 84 V HA 4.450 - 84 V HN 8.370 - 84 V C 173.610 - 84 V CA 61.910 - 84 V CB 36.710 - 84 V N 119.846 - 85 G HA2 3.000 - 85 G HA3 5.510 - 85 G HN 8.650 - 85 G C 171.620 - 85 G CA 43.360 - 85 G N 115.366 - 86 V HA 4.430 - 86 V HN 8.290 - 86 V C 173.090 - 86 V CA 60.490 - 86 V CB 37.170 - 86 V N 119.596 - 87 F HA 5.880 - 87 F HN 9.050 - 87 F C 173.050 - 87 F CA 55.820 - 87 F CB 42.660 - 87 F N 126.576 - 88 V HA 4.910 - 88 V HN 8.590 - 88 V C 171.940 - 88 V CA 59.090 - 88 V CB 35.980 - 88 V N 122.876 - 89 Q HA 4.990 - 89 Q HN 8.080 - 89 Q C 174.420 - 89 Q CA 53.450 - 89 Q CB 32.880 - 89 Q CG 32.920 - 89 Q N 126.216 - 90 L HA 4.730 - 90 L HN 9.130 - 90 L C 177.090 - 90 L CA 53.830 - 90 L CB 42.300 - 90 L CG 27.080 - 90 L N 126.126 - 91 E HA 3.960 - 91 E HN 8.460 - 91 E C 175.780 - 91 E CA 58.450 - 91 E CB 30.410 - 91 E CG 35.660 - 91 E N 121.826 - 92 T HA 4.800 - 92 T HN 7.610 - 92 T CA 58.150 - 92 T CB 71.380 - 92 T N 111.226 - 93 P HA 4.440 - 93 P C 176.850 - 93 P CA 62.470 - 93 P CB 33.070 - 93 P CG 27.630 - 94 I HA 4.790 - 94 I HN 8.640 - 94 I C 175.780 - 94 I CA 58.610 - 94 I CB 42.630 - 94 I N 114.896 - 95 A HA 4.120 - 95 A HN 8.630 - 95 A C 178.380 - 95 A CA 54.010 - 95 A CB 18.180 - 95 A N 127.266 - 96 F HA 4.740 - 96 F HN 9.030 - 96 F C 177.170 - 96 F CA 56.000 - 96 F CB 46.250 - 96 F N 126.786 - 97 D HA 4.460 - 97 D HN 8.700 - 97 D C 175.830 - 97 D CA 55.360 - 97 D CB 39.370 - 97 D N 121.746 - 98 A HA 4.590 - 98 A HN 8.170 - 98 A C 180.980 - 98 A CA 52.630 - 98 A CB 22.530 - 98 A N 119.136 - 99 I HA 4.150 - 99 I HN 8.190 - 99 I C 174.990 - 99 I CA 63.170 - 99 I CB 38.690 - 99 I N 119.986 - 100 D HA 4.740 - 100 D HN 7.570 - 100 D C 176.710 - 100 D CA 52.130 - 100 D CB 40.580 - 100 D N 117.616 - 102 Q HA 4.830 - 102 Q HN 7.460 - 102 Q CA 53.290 - 102 Q CB 28.020 - 102 Q N 118.196 - 103 P HA 4.560 - 103 P C 174.520 - 103 P CA 63.130 - 103 P CB 32.410 - 103 P CG 26.860 - 104 V HA 3.960 - 104 V HN 9.220 - 104 V C 174.340 - 104 V CA 61.320 - 104 V CB 35.860 - 104 V N 119.936 - 105 D HA 4.600 - 105 D HN 9.000 - 105 D C 173.640 - 105 D CA 53.000 - 105 D CB 42.390 - 105 D N 122.336 - 106 L HA 5.120 - 106 L HN 7.540 - 106 L C 174.560 - 106 L CA 53.920 - 106 L CB 44.920 - 106 L CG 26.100 - 106 L N 121.116 - 107 L HA 5.410 - 107 L HN 8.330 - 107 L C 173.580 - 107 L CA 54.540 - 107 L CB 44.290 - 107 L CG 28.480 - 107 L N 120.806 - 108 F HA 5.610 - 108 F HN 8.440 - 108 F C 172.660 - 108 F CA 55.510 - 108 F CB 42.080 - 108 F N 124.436 - 109 A HA 6.040 - 109 A HN 9.140 - 109 A C 176.090 - 109 A CA 48.190 - 109 A CB 25.110 - 109 A N 126.726 - 110 L HA 5.010 - 110 L HN 7.680 - 110 L C 173.720 - 110 L CA 53.600 - 110 L CB 47.870 - 110 L CG 27.270 - 110 L N 118.026 - 111 L HA 5.200 - 111 L HN 8.890 - 111 L C 179.510 - 111 L CA 51.170 - 111 L CB 41.160 - 111 L CG 28.830 - 111 L N 130.266 - 112 V HA 3.910 - 112 V HN 8.250 - 112 V CA 58.820 - 112 V CB 32.700 - 112 V N 117.226 - 113 P HA 4.520 - 113 P C 178.340 - 113 P CA 62.510 - 113 P CB 32.810 - 113 P CG 28.010 - 114 A HA 3.930 - 114 A HN 8.340 - 114 A C 178.200 - 114 A CA 55.200 - 114 A CB 19.040 - 114 A N 124.796 - 115 D HA 4.680 - 115 D HN 8.600 - 115 D C 176.910 - 115 D CA 54.640 - 115 D CB 40.430 - 115 D N 115.466 - 116 Q HA 4.470 - 116 Q HN 8.230 - 116 Q C 176.500 - 116 Q CA 55.310 - 116 Q CB 29.350 - 116 Q CG 33.410 - 116 Q N 119.326 - 117 T HN 7.800 - 117 T CA 65.810 - 117 T N 114.376 - 119 T HA 4.030 - 119 T C 176.250 - 119 T CA 64.940 - 119 T CB 69.000 - 120 H HN 7.660 - 120 H C 176.960 - 120 H CA 58.780 - 120 H CB 31.750 - 120 H N 118.776 - 121 L HN 7.950 - 121 L CA 58.060 - 121 L CB 41.090 - 121 L N 121.456 - 122 H C 177.180 - 122 H CA 58.910 - 122 H CB 30.290 - 123 T HA 3.650 - 123 T HN 7.510 - 123 T C 175.610 - 123 T CA 66.740 - 123 T CB 67.590 - 123 T N 117.326 - 124 L HA 3.800 - 124 L HN 7.870 - 124 L C 178.570 - 124 L CA 58.310 - 124 L CB 41.570 - 124 L CG 26.500 - 124 L N 119.966 - 125 S HA 4.180 - 125 S HN 7.620 - 125 S C 176.710 - 125 S CA 61.490 - 125 S CB 62.650 - 125 S N 114.916 - 126 L HA 4.010 - 126 L HN 7.760 - 126 L C 179.780 - 126 L CA 57.820 - 126 L CB 41.860 - 126 L CG 26.730 - 126 L N 123.326 - 127 V HA 3.150 - 127 V HN 8.030 - 127 V C 176.950 - 127 V CA 66.980 - 127 V CB 31.170 - 127 V N 121.206 - 128 A HA 3.770 - 128 A HN 8.010 - 128 A C 179.570 - 128 A CA 55.590 - 128 A CB 17.700 - 128 A N 121.286 - 129 K HA 3.960 - 129 K HN 7.630 - 129 K C 179.200 - 129 K CA 59.190 - 129 K CB 32.530 - 129 K CG 25.170 - 129 K N 117.046 - 130 R HA 4.040 - 130 R HN 7.760 - 130 R C 177.340 - 130 R CA 58.970 - 130 R CB 29.550 - 130 R CG 26.910 - 130 R N 121.636 - 131 L HA 3.970 - 131 L HN 7.850 - 131 L C 175.010 - 131 L CA 55.380 - 131 L CB 41.070 - 131 L CG 26.110 - 131 L N 113.566 - 132 A HA 4.210 - 132 A HN 7.170 - 132 A C 178.210 - 132 A CA 52.310 - 132 A CB 18.620 - 132 A N 118.156 - 133 D HA 4.560 - 133 D HN 7.230 - 133 D C 176.630 - 133 D CA 54.220 - 133 D CB 42.610 - 133 D N 120.056 - 134 K HA 3.960 - 134 K HN 8.840 - 134 K C 179.380 - 134 K CA 59.670 - 134 K CB 32.480 - 134 K CG 25.360 - 134 K N 127.716 - 135 T HA 4.000 - 135 T HN 8.400 - 135 T C 176.560 - 135 T CA 66.460 - 135 T CB 67.790 - 135 T N 117.986 - 136 I HA 3.690 - 136 I HN 8.110 - 136 I C 178.460 - 136 I CA 64.530 - 136 I CB 36.400 - 136 I N 124.646 - 137 C HA 3.970 - 137 C HN 8.080 - 137 C C 176.570 - 137 C CA 65.030 - 137 C CB 26.520 - 137 C N 117.846 - 138 R HA 4.030 - 138 R HN 7.630 - 138 R C 179.530 - 138 R CA 59.740 - 138 R CB 29.910 - 138 R CG 27.370 - 138 R N 120.006 - 139 R HA 4.000 - 139 R HN 7.830 - 139 R C 179.660 - 139 R CA 59.620 - 139 R CB 30.310 - 139 R CG 27.590 - 139 R N 119.746 - 140 L HA 3.940 - 140 L HN 8.780 - 140 L C 179.140 - 140 L CA 57.970 - 140 L CB 42.770 - 140 L CG 28.200 - 140 L N 120.066 - 141 R HA 3.960 - 141 R HN 8.080 - 141 R C 176.400 - 141 R CA 60.030 - 141 R CB 29.960 - 141 R CG 31.870 - 141 R N 116.716 - 142 A HA 4.420 - 142 A HN 7.330 - 142 A C 177.560 - 142 A CA 51.700 - 142 A CB 19.420 - 142 A N 119.846 - 143 A HA 4.140 - 143 A HN 7.070 - 143 A C 178.350 - 143 A CA 53.500 - 143 A CB 19.320 - 143 A N 122.996 - 145 S HA 4.830 - 145 S HN 7.490 - 145 S C 174.210 - 145 S CA 56.780 - 145 S CB 66.880 - 145 S N 111.486 - 146 D HA 4.120 - 146 D HN 9.020 - 146 D C 178.570 - 146 D CA 57.830 - 146 D CB 39.690 - 146 D N 124.016 - 147 E HA 4.060 - 147 E HN 8.600 - 147 E C 178.070 - 147 E CA 59.280 - 147 E CB 29.380 - 147 E CG 35.200 - 147 E N 121.086 - 148 E HA 4.010 - 148 E HN 7.750 - 148 E C 178.250 - 148 E CA 59.170 - 148 E CB 30.740 - 148 E CG 36.090 - 148 E N 121.016 - 149 L HA 3.780 - 149 L HN 7.770 - 149 L C 177.580 - 149 L CA 58.200 - 149 L CB 43.130 - 149 L CG 27.910 - 149 L N 117.876 - 150 Y HA 3.890 - 150 Y HN 8.080 - 150 Y C 178.570 - 150 Y CA 62.500 - 150 Y CB 38.930 - 150 Y N 117.126 - 151 Q HA 3.680 - 151 Q HN 8.540 - 151 Q C 177.960 - 151 Q CA 59.080 - 151 Q CB 28.220 - 151 Q CG 33.940 - 151 Q N 121.186 - 152 I HA 3.720 - 152 I HN 8.020 - 152 I C 179.320 - 152 I CA 64.930 - 152 I CB 38.770 - 152 I N 117.416 - 153 I HA 3.790 - 153 I HN 7.810 - 153 I C 175.700 - 153 I CA 62.560 - 153 I CB 37.930 - 153 I N 117.666 - 158 G HA2 3.950 - 158 G HA3 3.950 - 158 G HN 8.330 - 158 G C 173.920 - 158 G CA 45.220 - 158 G N 110.056 - 159 T HA 4.620 - 159 T HN 8.080 - 159 T CA 59.880 - 159 T CB 69.980 - 159 T N 116.576 - 160 P HA 4.450 - 160 P C 174.890 - 160 P CA 63.340 - 160 P CB 32.230 - 160 P CG 27.280 - 161 D HA 4.550 - 161 D HN 8.330 - 161 D C 175.990 - 161 D CA 54.590 - 161 D CB 41.340 - 161 D N 120.946 - 162 E HA 4.290 - 162 E HN 8.170 - 162 E C 175.010 - 162 E CA 56.380 - 162 E CB 30.630 - 162 E CG 36.300 - 162 E N 121.686 - 163 A HA 4.110 - 163 A HN 7.880 - 163 A CA 53.890 - 163 A CB 20.340 - 163 A N 131.226 - -S2 -1 0.560028615034 M -2 0.58761154924 T -3 0.683160261698 N -4 0.709041009845 N -5 0.732509312142 D -6 0.622793219448 T -7 0.56917842217 T -12 0.801348809645 S -13 0.857971390337 V -14 0.890625477757 L -15 0.896205237695 N -16 0.893090031222 R -17 0.880641128965 E -18 0.88134714435 C -19 0.882783693698 T -20 0.888496928225 R -21 0.867764494711 S -22 0.863809638099 R -23 0.862662848809 V -24 0.880507252208 H -25 0.869455910304 C -26 0.850981501517 Q -27 0.847703439946 S -28 0.852505521818 K -29 0.866155192865 K -30 0.862833409285 R -31 0.875926958691 A -32 0.890160506904 L -33 0.908206507338 E -34 0.913316755937 I -35 0.916606787153 I -36 0.91436181395 S -37 0.906814493527 E -38 0.89499178054 L -39 0.887720903428 A -40 0.881934293887 A -41 0.866932106126 K -42 0.842727507258 Q -43 0.825561717278 L -47 0.865936258928 P -48 0.881689813199 Q -49 0.889957026621 V -50 0.898267038244 V -51 0.89829092387 F -52 0.89499825542 E -53 0.880148382708 A -54 0.876020748903 I -55 0.879238363907 L -56 0.886241437999 T -57 0.873605892316 R -58 0.841741681199 E -59 0.816587265499 K -60 0.797746642893 M -61 0.804871509837 G -62 0.814917153891 S -63 0.824304675523 T -64 0.823411528231 G -65 0.815843549032 I -66 0.813859462401 G -67 0.817294077565 N -68 0.836292841577 G -69 0.87364813502 I -70 0.90271460482 A -71 0.912343964256 I -72 0.889155441538 P -73 0.877651118069 H -74 0.868014124367 G -75 0.864851220657 K -76 0.841238517194 L -82 0.834264268473 R -83 0.858099710541 A -84 0.884066623734 V -85 0.912069642301 G -86 0.920437372553 V -87 0.926742159766 F -88 0.918947665681 V -89 0.890882983981 Q -90 0.845288821211 L -91 0.799928948671 E -92 0.792109454537 T -93 0.796088283969 P -94 0.827704428071 I -95 0.827823622908 A -96 0.84588190523 F -97 0.829973147073 D -98 0.827172047279 A -99 0.804441363703 I -100 0.812160923536 D -102 0.826142601282 Q -103 0.803405180971 P -104 0.808579128074 V -105 0.82903222611 D -106 0.88185820282 L -107 0.915015170259 L -108 0.934369086113 F -109 0.941592712861 A -110 0.932827361744 L -111 0.91167152577 L -112 0.858095681626 V -113 0.808807962666 P -114 0.760997049158 A -115 0.754022087805 D -116 0.764310976119 Q -117 0.806134539339 T -119 0.875199065282 T -120 0.893037390038 H -121 0.906825361955 L -122 0.915334081452 H -123 0.912586420336 T -124 0.899584405798 L -125 0.891451100264 S -126 0.89151974958 L -127 0.900161335291 V -128 0.896791487204 A -129 0.882567656956 K -130 0.853927591562 R -131 0.833747488651 L -132 0.82974771107 A -133 0.851716984247 D -134 0.879224385166 K -135 0.903536761409 T -136 0.913782447878 I -137 0.920840048928 C -138 0.914064367827 R -139 0.902302513857 R -140 0.874398280319 L -141 0.835383572076 R -142 0.787549696201 A -143 0.772289204138 A -145 0.854503516329 S -146 0.894552915556 D -147 0.889848514157 E -148 0.890528167201 E -149 0.889716568783 L -150 0.902328607986 Y -151 0.897491609232 Q -152 0.886785769198 I -153 0.863784208305 I -158 0.391773368464 G -159 0.547835545827 T -160 0.648531975703 P -161 0.696900629505 D -162 0.682610890952 E -163 0.685620851466 A - -pH -7.30 diff --git a/train_model/shifts/5792.tab b/train_model/shifts/5792.tab deleted file mode 100644 index 124eaf8..0000000 --- a/train_model/shifts/5792.tab +++ /dev/null @@ -1,752 +0,0 @@ -REMARK 4 G N 109.500 29.903 16.531 -REMARK 4 G HN 8.390 29.903 16.531 -REMARK 4 G CA 45.200 29.903 16.531 -REMARK 4 G HA2 3.960 29.903 16.531 -REMARK 4 G HA3 3.960 29.903 16.531 -REMARK 25 D N 122.800 33.247 16.531 -REMARK 25 D HN 8.250 33.247 16.531 -REMARK 25 D CA 56.900 33.247 16.531 -REMARK 25 D HA 4.590 33.247 16.531 -REMARK 25 D CB 41.000 33.247 16.531 -REMARK 25 D C 177.000 33.247 16.531 -REMARK 26 D N 118.300 33.753 16.531 -REMARK 26 D HN 7.540 33.753 16.531 -REMARK 26 D CA 53.300 33.753 16.531 -REMARK 26 D HA 4.830 33.753 16.531 -REMARK 26 D CB 41.200 33.753 16.531 -REMARK 26 D C 175.800 33.753 16.531 -REMARK 27 W N 121.500 31.980 16.531 -REMARK 27 W HN 7.500 31.980 16.531 -REMARK 27 W CA 58.900 31.980 16.531 -REMARK 27 W HA 4.530 31.980 16.531 -REMARK 27 W CB 30.300 31.980 16.531 -REMARK 27 W C 176.200 31.980 16.531 -REMARK 28 D N 127.100 35.603 16.531 -REMARK 28 D HN 7.760 35.603 16.531 -REMARK 28 D CA 52.500 35.603 16.531 -REMARK 28 D HA 4.550 35.603 16.531 -REMARK 29 G CA 44.200 27.087 16.531 -REMARK 29 G HA2 3.290 27.087 16.531 -REMARK 29 G HA3 3.860 27.087 16.531 -REMARK 29 G C 173.300 27.087 16.531 -REMARK 59 P CA 65.400 29.900 16.531 -REMARK 59 P CB 31.200 29.900 16.531 -REMARK 59 P CG 28.200 29.900 16.531 -REMARK 59 P C 176.600 29.900 16.531 -REMARK 76 L N 121.600 30.267 16.531 -REMARK 76 L HN 8.650 30.267 16.531 -REMARK 76 L CA 55.300 30.267 16.531 -REMARK 76 L HA 3.940 30.267 16.531 -REMARK 76 L CG 30.200 30.267 16.531 -REMARK 76 L C 175.700 30.267 16.531 -REMARK 77 K N 129.700 40.653 16.531 -REMARK 77 K HN 8.760 40.653 16.531 -REMARK 77 K CA 54.900 40.653 16.531 -REMARK 77 K HA 4.500 40.653 16.531 -REMARK 77 K CB 33.300 40.653 16.531 -REMARK 77 K CG 24.200 40.653 16.531 -REMARK 77 K C 176.200 40.653 16.531 -REMARK 78 G N 116.800 42.693 16.531 -REMARK 78 G HN 8.740 42.693 16.531 -REMARK 78 G CA 47.800 42.693 16.531 -REMARK 78 G HA2 3.930 42.693 16.531 -REMARK 78 G HA3 3.540 42.693 16.531 -REMARK 78 G C 173.700 42.693 16.531 -REMARK 79 D N 124.000 35.817 16.531 -REMARK 79 D HN 8.510 35.817 16.531 -REMARK 79 D CA 54.000 35.817 16.531 -REMARK 79 D HA 4.540 35.817 16.531 -REMARK 79 D CB 40.900 35.817 16.531 -REMARK 79 D C 174.900 35.817 16.531 -REMARK 109 R N 125.300 39.780 16.531 -REMARK 109 R HN 7.540 39.780 16.531 -REMARK 109 R CA 57.200 39.780 16.531 -REMARK 109 R HA 4.000 39.780 16.531 - -DATA SEQUENCE GAMGNDSEFH RLADQLWLTI EERLDDWDGD SDIDCEINGG VLTITFENGS -DATA SEQUENCE KIIINRQEPL HQVWLATKQG GYHFDLKGDE WICDRSGETF WDLLEQAATQ -DATA SEQUENCE QAGETVSFR - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 A CA 53.000 - 2 A CB 19.400 - 2 A C 178.000 - 3 M N 119.300 - 3 M HN 8.650 - 3 M CA 55.700 - 3 M CB 32.600 - 3 M CG 31.100 - 3 M C 176.800 - 6 D CA 56.200 - 6 D CB 40.900 - 6 D C 176.600 - 7 S N 115.600 - 7 S HN 8.290 - 7 S CA 60.500 - 7 S HA 4.360 - 7 S CB 63.200 - 7 S C 176.500 - 8 E N 124.200 - 8 E HN 8.330 - 8 E CA 58.700 - 8 E HA 4.250 - 8 E CB 29.400 - 8 E CG 36.000 - 8 E C 177.400 - 9 F N 119.200 - 9 F HN 7.860 - 9 F CA 61.100 - 9 F HA 4.190 - 9 F CB 38.500 - 9 F C 176.000 - 10 H N 116.600 - 10 H HN 7.910 - 10 H CA 60.100 - 10 H HA 3.660 - 10 H CB 30.200 - 10 H C 177.400 - 11 R N 120.100 - 11 R HN 8.040 - 11 R CA 59.600 - 11 R HA 3.970 - 11 R CB 30.400 - 11 R CG 27.400 - 11 R C 179.800 - 12 L N 120.300 - 12 L HN 8.240 - 12 L CA 57.700 - 12 L HA 4.180 - 12 L CB 41.700 - 12 L CG 25.200 - 12 L C 180.900 - 13 A N 125.000 - 13 A HN 8.730 - 13 A CA 55.200 - 13 A HA 3.620 - 13 A CB 14.700 - 13 A C 179.000 - 14 D N 119.200 - 14 D HN 8.540 - 14 D CA 57.700 - 14 D HA 3.990 - 14 D CB 39.400 - 14 D C 178.700 - 15 Q N 118.600 - 15 Q HN 7.450 - 15 Q CA 58.900 - 15 Q HA 4.150 - 15 Q CB 28.400 - 15 Q CG 33.900 - 15 Q C 178.700 - 16 L N 121.200 - 16 L HN 7.530 - 16 L HA 4.240 - 16 L CB 41.700 - 16 L CG 26.700 - 16 L C 178.000 - 17 W N 121.900 - 17 W HN 8.380 - 17 W CA 60.200 - 17 W HA 3.890 - 17 W CB 31.700 - 17 W C 178.300 - 18 L N 117.300 - 18 L HN 8.200 - 18 L CA 58.000 - 18 L HA 4.250 - 18 L CB 42.200 - 18 L CG 27.000 - 18 L C 179.300 - 19 T N 116.300 - 19 T HN 8.100 - 19 T CA 67.100 - 19 T HA 4.040 - 19 T CB 69.000 - 19 T C 176.900 - 20 I N 121.700 - 20 I HN 8.090 - 20 I CA 66.100 - 20 I HA 3.730 - 20 I CB 38.000 - 20 I C 176.700 - 21 E N 119.100 - 21 E HN 8.290 - 21 E CA 60.100 - 21 E HA 3.860 - 21 E CB 30.200 - 21 E CG 36.000 - 21 E C 179.000 - 22 E N 117.300 - 22 E HN 8.560 - 22 E CA 59.600 - 22 E HA 4.070 - 22 E CB 29.700 - 22 E CG 36.900 - 22 E C 179.600 - 23 R N 118.100 - 23 R HN 8.000 - 23 R CA 57.900 - 23 R HA 4.360 - 23 R CB 29.500 - 23 R CG 27.000 - 23 R C 178.400 - 24 L N 116.500 - 24 L HN 8.200 - 24 L CA 56.300 - 24 L HA 4.430 - 24 L CB 40.300 - 24 L CG 26.500 - 24 L C 178.900 - 30 D N 122.400 - 30 D HN 10.110 - 30 D CA 56.200 - 30 D HA 4.510 - 30 D CB 41.900 - 30 D C 177.000 - 31 S N 117.900 - 31 S HN 9.220 - 31 S CA 57.600 - 31 S HA 4.730 - 31 S CB 65.900 - 31 S C 173.600 - 32 D N 122.300 - 32 D HN 9.010 - 32 D CA 54.600 - 32 D HA 4.920 - 32 D CB 41.700 - 32 D C 176.200 - 33 I N 123.600 - 33 I HN 7.930 - 33 I CA 61.500 - 33 I HA 4.040 - 33 I CB 41.200 - 33 I C 173.900 - 34 D N 125.900 - 34 D HN 8.220 - 34 D CA 52.800 - 34 D HA 4.930 - 34 D CB 44.900 - 34 D C 174.100 - 35 C N 122.400 - 35 C HN 8.670 - 35 C CA 57.200 - 35 C HA 5.020 - 35 C CB 29.200 - 35 C C 172.500 - 36 E N 128.600 - 36 E HN 8.790 - 36 E CA 55.200 - 36 E HA 4.680 - 36 E CB 33.400 - 36 E CG 36.500 - 36 E C 174.400 - 37 I N 126.900 - 37 I HN 8.910 - 37 I CA 60.900 - 37 I HA 4.670 - 37 I CB 39.300 - 37 I C 175.400 - 38 N N 125.800 - 38 N HN 8.690 - 38 N CA 52.100 - 38 N HA 5.020 - 39 G CA 47.600 - 39 G C 175.400 - 40 G N 111.100 - 40 G HN 8.770 - 40 G CA 45.700 - 40 G HA2 4.050 - 40 G HA3 3.820 - 40 G C 173.300 - 41 V N 123.200 - 41 V HN 7.920 - 41 V CA 62.300 - 41 V HA 4.740 - 41 V CB 33.900 - 41 V C 174.200 - 42 L N 133.800 - 42 L HN 9.030 - 42 L CA 54.900 - 42 L HA 4.740 - 42 L CB 43.900 - 42 L CG 27.100 - 42 L C 174.700 - 43 T N 122.200 - 43 T HN 9.070 - 43 T CA 62.100 - 43 T HA 5.020 - 43 T CB 70.600 - 43 T C 173.900 - 44 I N 131.500 - 44 I HN 9.670 - 44 I CA 60.000 - 44 I HA 4.660 - 44 I CB 39.700 - 44 I C 174.800 - 45 T N 122.200 - 45 T HN 8.640 - 45 T CA 62.000 - 45 T HA 4.850 - 45 T CB 69.900 - 45 T C 173.700 - 46 F N 126.100 - 46 F HN 8.540 - 46 F CA 58.000 - 46 F HA 4.560 - 46 F CB 39.900 - 46 F C 177.500 - 47 E N 125.100 - 47 E HN 9.200 - 47 E CA 59.900 - 47 E HA 4.050 - 47 E CB 30.200 - 47 E CG 36.900 - 47 E C 177.400 - 48 N N 113.800 - 48 N HN 8.370 - 48 N CA 52.700 - 48 N HA 4.590 - 48 N CB 37.000 - 48 N C 176.500 - 49 G N 109.800 - 49 G HN 8.610 - 49 G CA 45.100 - 49 G HA2 4.370 - 49 G HA3 3.670 - 49 G C 174.500 - 50 S N 117.200 - 50 S HN 8.250 - 50 S CA 59.000 - 50 S HA 4.470 - 50 S CB 64.600 - 50 S C 172.700 - 51 K N 115.700 - 51 K HN 8.440 - 51 K CA 55.100 - 51 K HA 5.990 - 51 K CB 38.000 - 51 K CG 25.100 - 51 K C 178.200 - 52 I N 123.600 - 52 I HN 9.310 - 52 I CA 61.400 - 52 I HA 4.810 - 52 I CB 42.400 - 52 I C 173.800 - 53 I N 127.100 - 53 I HN 8.700 - 53 I CA 60.500 - 53 I HA 5.000 - 53 I CB 41.200 - 53 I C 175.300 - 54 I N 130.500 - 54 I HN 9.690 - 54 I CA 59.800 - 54 I HA 5.320 - 54 I CB 38.700 - 54 I C 174.100 - 55 N N 122.600 - 55 N HN 9.410 - 55 N CA 51.800 - 55 N HA 5.780 - 55 N CB 42.400 - 55 N C 174.400 - 56 R N 120.000 - 56 R HN 9.020 - 56 R CA 56.100 - 56 R HA 4.660 - 56 R CB 31.900 - 56 R CG 28.500 - 56 R C 174.700 - 57 Q N 124.400 - 57 Q HN 8.760 - 57 Q CA 52.400 - 57 Q HA 4.500 - 57 Q CB 27.300 - 57 Q CG 29.900 - 57 Q C 175.900 - 58 E N 125.500 - 58 E HN 9.000 - 58 E CA 61.800 - 58 E HA 3.370 - 60 L N 111.300 - 60 L HN 6.530 - 60 L CA 52.900 - 60 L HA 4.300 - 60 L CB 42.900 - 60 L CG 25.900 - 60 L C 176.000 - 61 H N 115.400 - 61 H HN 7.760 - 61 H CA 56.100 - 61 H HA 2.540 - 61 H CB 27.400 - 61 H C 173.500 - 62 Q N 111.000 - 62 Q HN 7.150 - 62 Q CA 54.200 - 62 Q HA 6.050 - 62 Q CB 35.700 - 62 Q CG 33.900 - 62 Q C 176.100 - 63 V N 119.000 - 63 V HN 8.200 - 63 V CA 61.500 - 63 V HA 4.720 - 63 V CB 34.600 - 63 V C 174.800 - 64 W N 129.800 - 64 W HN 9.650 - 64 W CA 55.100 - 64 W HA 6.080 - 64 W CB 31.300 - 64 W C 173.700 - 65 L N 124.100 - 65 L HN 9.540 - 65 L CA 53.600 - 65 L HA 5.280 - 65 L CB 48.900 - 65 L CG 26.200 - 65 L C 174.200 - 66 A N 131.800 - 66 A HN 9.710 - 66 A CA 51.900 - 66 A HA 5.260 - 66 A CB 20.300 - 66 A C 176.200 - 67 T N 113.800 - 67 T HN 8.450 - 67 T CA 59.100 - 67 T HA 5.140 - 67 T CB 71.700 - 67 T C 174.700 - 68 K N 120.500 - 68 K HN 8.660 - 68 K CA 59.100 - 68 K HA 4.160 - 68 K CB 32.000 - 68 K CG 24.500 - 68 K C 177.500 - 69 Q N 114.600 - 69 Q HN 8.030 - 69 Q CA 55.800 - 69 Q HA 4.390 - 69 Q CB 29.600 - 69 Q CG 34.000 - 69 Q C 175.600 - 70 G N 107.800 - 70 G HN 7.390 - 70 G CA 45.000 - 70 G HA2 4.080 - 70 G HA3 3.770 - 70 G C 171.900 - 71 G N 108.000 - 71 G HN 7.850 - 71 G CA 44.100 - 71 G HA2 5.090 - 71 G HA3 3.470 - 71 G C 172.500 - 72 Y N 119.000 - 72 Y HN 8.860 - 72 Y CA 56.800 - 72 Y HA 4.250 - 72 Y CB 43.400 - 72 Y C 173.600 - 73 H N 124.900 - 73 H HN 9.820 - 73 H CA 52.200 - 73 H HA 5.150 - 73 H CB 30.000 - 73 H C 172.700 - 74 F N 119.300 - 74 F HN 9.480 - 74 F CA 58.200 - 74 F HA 5.190 - 74 F CB 42.200 - 74 F C 175.700 - 75 D N 119.900 - 75 D HN 8.710 - 75 D CA 53.700 - 75 D HA 5.450 - 75 D CB 38.900 - 75 D C 175.700 - 80 E N 118.700 - 80 E HN 7.610 - 80 E CA 54.600 - 80 E HA 4.760 - 80 E CB 34.000 - 80 E CG 36.300 - 80 E C 173.600 - 81 W N 122.800 - 81 W HN 8.800 - 81 W CA 55.600 - 81 W HA 5.330 - 81 W CB 30.600 - 81 W C 176.300 - 82 I N 124.400 - 82 I HN 9.380 - 82 I CA 58.300 - 82 I HA 4.950 - 82 I CB 40.700 - 82 I C 176.200 - 83 C N 134.400 - 83 C HN 9.450 - 83 C CA 60.200 - 83 C HA 3.840 - 83 C CB 29.100 - 83 C C 177.800 - 84 D N 131.400 - 84 D HN 9.000 - 84 D CA 55.400 - 84 D HA 4.440 - 84 D CB 39.900 - 84 D C 175.900 - 85 R N 123.700 - 85 R HN 9.470 - 85 R CA 57.100 - 85 R HA 4.690 - 86 S CA 59.200 - 86 S CB 67.200 - 86 S C 176.300 - 87 G N 111.800 - 87 G HN 8.020 - 87 G CA 46.100 - 87 G HA2 4.210 - 87 G HA3 3.860 - 87 G C 173.500 - 88 E N 119.600 - 88 E HN 7.800 - 88 E CA 56.400 - 88 E HA 4.480 - 88 E CB 31.000 - 88 E CG 36.600 - 88 E C 176.100 - 89 T N 111.700 - 89 T HN 9.320 - 89 T CA 61.400 - 89 T HA 5.240 - 89 T CB 71.700 - 89 T C 175.500 - 90 F N 120.500 - 90 F HN 8.280 - 90 F CA 61.400 - 90 F HA 4.160 - 90 F CB 40.400 - 90 F C 175.700 - 91 W N 114.900 - 91 W HN 7.280 - 91 W CA 59.400 - 91 W HA 4.200 - 91 W CB 29.200 - 91 W C 178.200 - 92 D N 117.400 - 92 D HN 7.570 - 92 D CA 57.800 - 92 D HA 4.410 - 92 D CB 39.700 - 92 D C 179.100 - 93 L N 120.100 - 93 L HN 7.740 - 93 L CA 57.800 - 93 L HA 3.940 - 93 L CB 41.600 - 93 L CG 25.900 - 93 L C 179.600 - 94 L N 120.600 - 94 L HN 8.680 - 94 L CA 58.300 - 94 L HA 3.750 - 94 L CB 40.400 - 94 L CG 27.100 - 94 L C 178.400 - 95 E N 117.300 - 95 E HN 8.490 - 95 E CA 60.500 - 95 E HA 4.010 - 95 E CB 29.300 - 95 E CG 40.100 - 95 E C 180.200 - 96 Q N 120.400 - 96 Q HN 8.040 - 96 Q CA 59.500 - 96 Q HA 4.120 - 96 Q CB 30.400 - 96 Q CG 34.100 - 96 Q C 178.400 - 97 A N 122.200 - 97 A HN 8.170 - 97 A CA 55.000 - 97 A HA 4.210 - 97 A CB 19.000 - 97 A C 179.300 - 98 A N 119.700 - 98 A HN 9.280 - 98 A CA 54.800 - 98 A HA 3.830 - 98 A CB 17.400 - 98 A C 178.300 - 99 T N 115.600 - 99 T HN 8.210 - 99 T CA 65.500 - 99 T HA 4.720 - 99 T CB 69.600 - 99 T C 177.500 - 100 Q N 121.000 - 100 Q HN 7.700 - 100 Q CA 59.000 - 100 Q HA 3.880 - 100 Q CB 28.300 - 100 Q CG 33.900 - 100 Q C 178.600 - 101 Q N 116.500 - 101 Q HN 7.930 - 101 Q CA 58.700 - 101 Q HA 3.840 - 101 Q CB 27.700 - 101 Q CG 36.700 - 101 Q C 176.500 - 102 A N 118.900 - 102 A HN 8.390 - 102 A CA 53.300 - 102 A HA 4.350 - 102 A CB 19.600 - 102 A C 178.900 - 103 G N 103.900 - 103 G HN 7.580 - 103 G CA 45.600 - 103 G HA2 4.060 - 103 G HA3 3.730 - 103 G C 173.100 - 104 E N 115.100 - 104 E HN 7.720 - 104 E CA 53.900 - 104 E HA 4.680 - 104 E CB 32.300 - 104 E CG 35.200 - 104 E C 173.100 - 105 T N 115.000 - 105 T HN 8.420 - 105 T CA 65.200 - 105 T HA 3.920 - 105 T CB 69.400 - 105 T C 174.600 - 106 V N 130.400 - 106 V HN 8.340 - 106 V CA 61.900 - 106 V HA 4.040 - 106 V CB 32.900 - 106 V C 173.700 - 107 S N 118.200 - 107 S HN 7.760 - 107 S CA 56.000 - 107 S HA 4.530 - 107 S CB 65.000 - 107 S C 174.400 - 108 F N 124.100 - 108 F HN 9.680 - 108 F CA 58.400 - 108 F HA 4.450 - 108 F CB 41.700 - 108 F C 173.800 - -S2 -2 0.287720501841 A -3 0.379280258202 M -6 0.757853431957 D -7 0.785834704128 S -8 0.831048405446 E -9 0.870045655436 F -10 0.909655151498 H -11 0.908045472947 R -12 0.905862942168 L -13 0.901095519452 A -14 0.900063093747 D -15 0.885887032897 Q -16 0.869347034702 L -17 0.869067465679 W -18 0.873998792072 L -19 0.89083041944 T -20 0.896583003255 I -21 0.901974654396 E -22 0.884285388429 E -23 0.847709830516 R -24 0.814233550994 L -30 0.87805945267 D -31 0.832007946135 S -32 0.789734018968 D -33 0.776079296842 I -34 0.791514663215 D -35 0.821424056159 C -36 0.823143991794 E -37 0.808180903754 I -38 0.771771971428 N -39 0.766311787089 G -40 0.77943956204 G -41 0.823479584241 V -42 0.855636299142 L -43 0.870790292045 T -44 0.855836307938 I -45 0.832288708023 T -46 0.807096847559 F -47 0.798909810389 E -48 0.760185463492 N -49 0.777381216303 G -50 0.804817159706 S -51 0.882680592081 K -52 0.902006035318 I -53 0.907188878689 I -54 0.90171895196 I -55 0.885242620188 N -56 0.883028646477 R -57 0.892558625063 Q -58 0.919177070928 E -60 0.930567509644 L -61 0.92952894825 H -62 0.93159038197 Q -63 0.927846948775 V -64 0.930289548272 W -65 0.926070311123 L -66 0.91286960391 A -67 0.872235236963 T -68 0.825832829589 K -69 0.806389952168 Q -70 0.815321223637 G -71 0.84982073666 G -72 0.863961164128 Y -73 0.866617440811 H -74 0.843070945289 F -75 0.827729676051 D -80 0.876979862689 E -81 0.884488709403 W -82 0.897486982864 I -83 0.898940105837 C -84 0.869081561673 D -85 0.811793492593 R -86 0.738023312969 S -87 0.71405472852 G -88 0.731409175802 E -89 0.801290177714 T -90 0.857086349116 F -91 0.891343256612 W -92 0.897680885947 D -93 0.894953925232 L -94 0.894749397885 L -95 0.893037230486 E -96 0.882062078933 Q -97 0.871553336707 A -98 0.871169818864 A -99 0.882433016817 T -100 0.876504857806 Q -101 0.838536043422 Q -102 0.809270526798 A -103 0.804894290736 G -104 0.831284859509 E -105 0.836966121726 T -106 0.822839474572 V -107 0.795081351973 S -108 0.785069798931 F - -pH -7.00 diff --git a/train_model/shifts/5794.tab b/train_model/shifts/5794.tab deleted file mode 100644 index a766b4d..0000000 --- a/train_model/shifts/5794.tab +++ /dev/null @@ -1,1187 +0,0 @@ -REMARK 65 L HN 8.226 19.010 9.606 -REMARK 65 L HA 4.280 19.010 9.606 -REMARK 65 L C 177.435 19.010 9.606 -REMARK 65 L CA 55.300 19.010 9.606 -REMARK 65 L CB 42.115 19.010 9.606 -REMARK 65 L CG 27.328 19.010 9.606 -REMARK 65 L N 123.855 19.010 9.606 -REMARK 113 F HN 8.868 21.813 9.606 -REMARK 113 F HA 4.857 21.813 9.606 -REMARK 113 F C 174.286 21.813 9.606 -REMARK 113 F CA 57.515 21.813 9.606 -REMARK 113 F CB 41.585 21.813 9.606 -REMARK 113 F N 122.082 21.813 9.606 -REMARK 114 D HN 8.414 29.753 9.606 -REMARK 114 D HA 4.630 29.753 9.606 -REMARK 114 D C 176.124 29.753 9.606 -REMARK 114 D CA 52.900 29.753 9.606 -REMARK 114 D CB 44.255 29.753 9.606 -REMARK 114 D N 126.333 29.753 9.606 -REMARK 115 Q HN 8.689 37.080 9.606 -REMARK 115 Q HA 4.016 37.080 9.606 -REMARK 115 Q C 176.023 37.080 9.606 -REMARK 115 Q CA 58.100 37.080 9.606 -REMARK 115 Q CB 28.655 37.080 9.606 -REMARK 115 Q CG 33.609 37.080 9.606 -REMARK 115 Q N 122.343 37.080 9.606 -REMARK 116 N HN 8.339 41.963 9.606 -REMARK 116 N HA 4.780 41.963 9.606 -REMARK 116 N C 175.771 41.963 9.606 -REMARK 116 N CA 54.275 41.963 9.606 -REMARK 116 N CB 39.645 41.963 9.606 -REMARK 116 N N 116.334 41.963 9.606 -REMARK 117 Q HN 8.513 39.657 9.606 -REMARK 117 Q HA 4.200 39.657 9.606 -REMARK 117 Q C 175.645 39.657 9.606 -REMARK 117 Q CA 56.695 39.657 9.606 -REMARK 117 Q CB 30.175 39.657 9.606 -REMARK 117 Q CG 34.074 39.657 9.606 -REMARK 117 Q N 117.069 39.657 9.606 -REMARK 118 G HN 8.458 32.230 9.606 -REMARK 118 G HA2 3.571 32.230 9.606 -REMARK 118 G HA3 4.040 32.230 9.606 -REMARK 118 G C 173.494 32.230 9.606 -REMARK 118 G CA 44.690 32.230 9.606 -REMARK 118 G N 110.514 32.230 9.606 -REMARK 119 E HN 8.570 22.140 9.606 -REMARK 119 E HA 4.568 22.140 9.606 -REMARK 119 E C 176.326 22.140 9.606 -REMARK 119 E CA 57.155 22.140 9.606 -REMARK 119 E CB 30.075 22.140 9.606 -REMARK 119 E CG 36.401 22.140 9.606 -REMARK 119 E N 123.291 22.140 9.606 -REMARK 138 P HA 4.214 17.083 9.606 -REMARK 138 P C 175.861 17.083 9.606 -REMARK 138 P CA 64.190 17.083 9.606 -REMARK 138 P CB 31.570 17.083 9.606 -REMARK 138 P CG 27.560 17.083 9.606 -REMARK 139 R HN 7.541 18.367 9.606 -REMARK 139 R HA 3.989 18.367 9.606 -REMARK 139 R C 175.948 18.367 9.606 -REMARK 139 R CA 57.495 18.367 9.606 -REMARK 139 R CB 30.675 18.367 9.606 -REMARK 139 R CG 27.560 18.367 9.606 -REMARK 139 R N 115.249 18.367 9.606 - -DATA SEQUENCE ASPLQDNLVI ALHSYEPSHD GDLGFEKGEQ LRILEQSGEW WKAQSLTTGQ -DATA SEQUENCE EGFIPFNFVA KANSLEPEPW FFKNLSRKDA ERQLLAPGNT HGSFLIRESE -DATA SEQUENCE STAGSFSLSV RDFDQNQGEV VKHYKIRNLD NGGFYISPRI TFPGLHELVR -DATA SEQUENCE HYTNASDGLC TRLSRPCQT -DATA SEQUENCE HYTNASDGLC TRLSRPCQT - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 A HA 4.110 - 1 A CA 51.800 - 1 A CB 19.500 - 2 S HA 4.810 - 2 S CA 56.500 - 2 S CB 63.300 - 3 P HA 4.440 - 3 P CA 63.500 - 3 P CB 32.100 - 3 P CG 27.400 - 4 L HA 4.280 - 4 L CA 55.500 - 6 D HA 4.608 - 6 D C 175.645 - 6 D CA 54.450 - 6 D CB 41.350 - 7 N HN 8.479 - 7 N HA 4.716 - 7 N C 175.118 - 7 N CA 52.580 - 7 N CB 38.095 - 7 N N 119.747 - 8 L HN 7.878 - 8 L HA 5.234 - 8 L C 177.706 - 8 L CA 54.315 - 8 L CB 43.715 - 8 L N 121.819 - 9 V HN 9.087 - 9 V HA 4.972 - 9 V C 173.528 - 9 V CA 58.800 - 9 V CB 36.395 - 9 V N 116.788 - 10 I HN 8.965 - 10 I HA 4.932 - 10 I C 175.670 - 10 I CA 58.455 - 10 I CB 41.330 - 10 I N 118.982 - 11 A HN 8.571 - 11 A HA 4.555 - 11 A C 179.274 - 11 A CA 52.540 - 11 A CB 21.080 - 11 A N 126.809 - 12 L HN 9.456 - 12 L HA 4.056 - 12 L C 175.620 - 12 L CA 55.540 - 12 L CB 43.275 - 12 L N 126.983 - 13 H HN 7.539 - 13 H HA 4.691 - 13 H C 175.620 - 13 H CA 53.140 - 13 H CB 33.585 - 13 H N 112.914 - 14 S HN 8.822 - 14 S HA 4.662 - 14 S C 173.100 - 14 S CA 58.635 - 14 S CB 64.050 - 14 S N 116.725 - 15 Y HN 8.511 - 15 Y HA 4.676 - 15 Y C 173.579 - 15 Y CA 57.470 - 15 Y CB 42.330 - 15 Y N 123.516 - 16 E HN 7.634 - 16 E HA 4.550 - 16 E CA 51.870 - 16 E CB 30.100 - 16 E CG 36.200 - 16 E N 129.669 - 17 P HA 4.039 - 17 P C 176.843 - 17 P CA 63.370 - 17 P CB 33.020 - 17 P CG 27.677 - 18 S HN 8.646 - 18 S HA 4.460 - 18 S C 173.276 - 18 S CA 58.625 - 18 S CB 64.645 - 18 S N 116.973 - 19 H HN 7.816 - 19 H HA 4.770 - 19 H C 174.562 - 19 H CA 53.735 - 19 H CB 30.410 - 19 H N 118.997 - 20 D HN 8.790 - 20 D HA 4.458 - 20 D C 177.132 - 20 D CA 56.415 - 20 D CB 40.415 - 20 D N 124.316 - 21 G HN 8.911 - 21 G HA2 3.975 - 21 G HA3 4.406 - 21 G C 173.663 - 21 G CA 45.280 - 21 G N 113.158 - 22 D HN 7.878 - 22 D HA 5.336 - 22 D C 175.706 - 22 D CA 54.440 - 22 D CB 42.975 - 22 D N 122.061 - 23 L HN 9.127 - 23 L HA 4.592 - 23 L C 174.589 - 23 L CA 54.035 - 23 L CB 44.590 - 23 L CG 26.632 - 23 L N 126.098 - 24 G HN 8.201 - 24 G HA2 3.593 - 24 G HA3 4.408 - 24 G C 173.259 - 24 G CA 44.660 - 24 G N 109.972 - 25 F HN 7.912 - 25 F HA 5.093 - 25 F C 174.083 - 25 F CA 56.225 - 25 F CB 40.195 - 25 F N 114.145 - 26 E HN 9.012 - 26 E HA 4.811 - 26 E C 175.847 - 26 E CA 53.740 - 26 E CB 32.780 - 26 E CG 36.284 - 26 E N 120.265 - 27 K HN 8.368 - 27 K HA 3.419 - 27 K C 177.183 - 27 K CA 59.080 - 27 K CB 32.610 - 27 K CG 24.745 - 27 K N 122.725 - 28 G HN 8.866 - 28 G HA2 3.518 - 28 G HA3 4.393 - 28 G C 173.226 - 28 G CA 45.085 - 28 G N 115.809 - 29 E HN 8.140 - 29 E HA 4.245 - 29 E C 175.192 - 29 E CA 57.905 - 29 E CB 31.965 - 29 E CG 36.982 - 29 E N 123.156 - 30 Q HN 8.447 - 30 Q HA 5.255 - 30 Q C 175.326 - 30 Q CA 55.125 - 30 Q CB 30.850 - 30 Q CG 34.888 - 30 Q N 122.290 - 31 L HN 8.818 - 31 L HA 5.066 - 31 L C 174.436 - 31 L CA 53.445 - 31 L CB 45.945 - 31 L CG 27.183 - 31 L N 123.005 - 32 R HN 8.784 - 32 R HA 5.039 - 32 R C 175.872 - 32 R CA 54.145 - 32 R CB 32.830 - 32 R CG 28.142 - 32 R N 120.707 - 33 I HN 8.992 - 33 I HA 4.285 - 33 I C 175.645 - 33 I CA 58.925 - 33 I CB 35.575 - 33 I N 125.301 - 34 L HN 9.254 - 34 L HA 4.393 - 34 L C 177.207 - 34 L CA 55.570 - 34 L CB 43.130 - 34 L CG 26.752 - 34 L N 129.006 - 35 E HN 7.713 - 35 E HA 4.366 - 35 E C 174.184 - 35 E CA 56.425 - 35 E CB 33.555 - 35 E CG 36.284 - 35 E N 118.051 - 36 Q HN 8.605 - 36 Q HA 3.659 - 36 Q C 174.511 - 36 Q CA 53.525 - 36 Q CB 28.845 - 36 Q CG 33.260 - 36 Q N 125.324 - 37 S HN 8.156 - 37 S HA 4.664 - 37 S C 174.385 - 37 S CA 56.965 - 37 S CB 63.975 - 37 S N 118.510 - 38 G HN 8.518 - 38 G HA2 3.787 - 38 G HA3 4.110 - 38 G C 174.083 - 38 G CA 46.005 - 38 G N 112.650 - 39 E HN 8.659 - 39 E HA 3.841 - 39 E C 175.494 - 39 E CA 56.855 - 39 E CB 30.175 - 39 E CG 36.633 - 39 E N 121.237 - 40 W HN 7.780 - 40 W HA 5.349 - 40 W C 175.593 - 40 W CA 55.425 - 40 W CB 30.270 - 40 W N 121.312 - 41 W HN 9.042 - 41 W HA 5.484 - 41 W C 175.721 - 41 W CA 54.065 - 41 W CB 30.760 - 41 W N 126.176 - 42 K HN 8.747 - 42 K HA 4.500 - 42 K C 175.015 - 42 K CA 56.225 - 42 K CB 33.990 - 42 K CG 25.710 - 42 K N 124.162 - 43 A HN 9.442 - 43 A HA 5.480 - 43 A C 173.931 - 43 A CA 50.435 - 43 A CB 25.655 - 43 A N 131.726 - 44 Q HN 8.997 - 44 Q HA 5.336 - 44 Q C 175.645 - 44 Q CA 53.285 - 44 Q CB 33.805 - 44 Q CG 33.563 - 44 Q N 117.929 - 45 S HN 8.795 - 45 S HA 4.745 - 45 S C 177.737 - 45 S CA 57.875 - 45 S CB 63.455 - 45 S N 119.581 - 46 L HN 8.906 - 46 L HA 4.339 - 46 L C 178.241 - 46 L CA 57.245 - 46 L CB 41.040 - 46 L CG 28.978 - 46 L N 131.400 - 47 T HN 8.511 - 47 T HA 4.333 - 47 T C 176.779 - 47 T CA 64.810 - 47 T CB 69.370 - 47 T N 114.459 - 48 T HN 8.156 - 48 T HA 4.533 - 48 T CA 61.775 - 48 T CB 71.375 - 48 T N 108.880 - 49 G HN 7.691 - 49 G HA2 3.881 - 49 G HA3 4.299 - 49 G C 173.906 - 49 G CA 45.795 - 49 G N 110.918 - 50 Q HN 7.956 - 50 Q HA 4.285 - 50 Q C 174.193 - 50 Q CA 56.570 - 50 Q CB 29.510 - 50 Q CG 34.074 - 50 Q N 121.226 - 51 E HN 8.566 - 51 E HA 5.740 - 51 E C 176.679 - 51 E CA 53.775 - 51 E CB 34.145 - 51 E CG 36.168 - 51 E N 120.251 - 52 G HN 8.758 - 52 G HA2 3.975 - 52 G HA3 4.157 - 52 G C 171.058 - 52 G CA 45.610 - 52 G N 107.950 - 53 F HN 8.731 - 53 F HA 5.686 - 53 F C 176.603 - 53 F CA 58.805 - 53 F CB 41.415 - 53 F N 119.783 - 54 I HN 9.593 - 54 I HA 5.200 - 54 I CA 57.320 - 54 I CB 41.090 - 54 I N 113.527 - 55 P HA 3.760 - 55 P C 179.627 - 55 P CA 61.660 - 55 P CB 30.400 - 55 P CG 26.961 - 56 F HN 7.548 - 56 F HA 2.925 - 56 F C 173.931 - 56 F CA 59.440 - 56 F CB 35.625 - 56 F N 124.081 - 57 N HN 7.271 - 57 N HA 4.056 - 57 N C 175.746 - 57 N CA 52.230 - 57 N CB 35.680 - 57 N N 113.900 - 58 F HN 7.678 - 58 F HA 4.568 - 58 F C 174.562 - 58 F CA 58.170 - 58 F CB 39.340 - 58 F N 120.193 - 59 V HN 7.047 - 59 V HA 5.270 - 59 V C 173.605 - 59 V CA 58.485 - 59 V CB 35.780 - 59 V N 109.398 - 60 A HN 8.579 - 60 A HA 4.757 - 60 A C 176.351 - 60 A CA 50.710 - 60 A CB 23.190 - 60 A N 121.988 - 61 K HN 8.730 - 61 K HA 4.313 - 61 K C 176.824 - 61 K CA 57.435 - 61 K CB 32.675 - 61 K CG 25.135 - 61 K N 121.018 - 62 A HN 8.417 - 62 A HA 4.270 - 62 A C 177.226 - 62 A CA 52.930 - 62 A CB 19.315 - 62 A N 126.535 - 63 N HN 8.507 - 63 N HA 4.647 - 63 N C 175.192 - 63 N CA 53.205 - 63 N CB 38.625 - 63 N N 117.641 - 64 S HN 8.159 - 64 S HA 4.447 - 64 S C 174.461 - 64 S CA 58.585 - 64 S CB 64.090 - 64 S N 116.118 - 66 E HN 8.216 - 66 E CA 55.770 - 66 E CB 35.920 - 66 E N 120.683 - 67 P HA 4.366 - 67 P C 176.962 - 67 P CA 63.440 - 67 P CB 32.000 - 67 P CG 27.560 - 68 E HN 7.990 - 68 E CA 53.500 - 68 E CB 29.765 - 68 E N 120.056 - 69 P HA 4.256 - 69 P C 175.645 - 69 P CA 64.170 - 69 P CB 31.650 - 69 P CG 27.535 - 70 W HN 5.911 - 70 W HA 4.622 - 70 W C 174.814 - 70 W CA 53.235 - 70 W CB 31.910 - 70 W N 109.423 - 71 F HN 7.409 - 71 F HA 5.390 - 71 F C 174.209 - 71 F CA 57.865 - 71 F CB 39.605 - 71 F N 123.599 - 72 F HN 8.698 - 72 F HA 4.490 - 72 F C 175.793 - 72 F CA 56.315 - 72 F CB 41.050 - 72 F N 130.015 - 73 K HN 7.661 - 73 K HA 3.810 - 73 K C 175.967 - 73 K CA 57.455 - 73 K CB 33.280 - 73 K CG 24.900 - 73 K N 120.392 - 74 N HN 8.551 - 74 N HA 4.635 - 74 N C 173.679 - 74 N CA 53.710 - 74 N CB 37.800 - 74 N N 117.413 - 75 L HN 7.579 - 75 L HA 4.662 - 75 L C 175.927 - 75 L CA 54.255 - 75 L CB 44.780 - 75 L CG 26.513 - 75 L N 121.895 - 76 S HN 9.169 - 76 S HA 4.380 - 76 S C 173.969 - 76 S CA 57.410 - 76 S CB 65.535 - 76 S N 123.579 - 77 R HN 8.833 - 77 R HA 3.440 - 77 R C 177.964 - 77 R CA 60.665 - 77 R CB 30.500 - 77 R CG 27.560 - 77 R N 122.863 - 78 K HN 8.372 - 78 K HA 3.960 - 78 K C 173.935 - 78 K CA 59.090 - 78 K CB 32.155 - 78 K CG 24.900 - 78 K N 117.301 - 79 D HN 7.954 - 79 D HA 4.474 - 79 D C 178.493 - 79 D CA 57.205 - 79 D CB 40.310 - 79 D N 121.093 - 80 A HN 8.645 - 80 A HA 3.800 - 80 A C 179.022 - 80 A CA 55.230 - 80 A CB 18.555 - 80 A N 123.738 - 81 E HN 7.812 - 81 E HA 3.827 - 81 E C 177.057 - 81 E CA 60.200 - 81 E CB 28.650 - 81 E CG 36.733 - 81 E N 116.088 - 82 R HN 7.565 - 82 R HA 3.890 - 82 R C 179.501 - 82 R CA 59.395 - 82 R CB 30.045 - 82 R CG 27.444 - 82 R N 117.148 - 83 Q HN 8.265 - 83 Q HA 3.890 - 83 Q C 178.972 - 83 Q CA 58.855 - 83 Q CB 28.655 - 83 Q CG 34.539 - 83 Q N 117.332 - 84 L HN 8.002 - 84 L HA 4.056 - 84 L C 178.292 - 84 L CA 57.265 - 84 L CB 43.137 - 84 L CG 27.095 - 84 L N 118.417 - 85 L HN 7.661 - 85 L HA 4.067 - 85 L C 176.023 - 85 L CA 55.680 - 85 L CB 41.020 - 85 L CG 25.467 - 85 L N 117.691 - 86 A HN 7.040 - 86 A HA 4.460 - 86 A CA 51.400 - 86 A CB 17.400 - 86 A N 124.925 - 87 P HA 4.498 - 87 P C 176.628 - 87 P CA 64.070 - 87 P CB 32.166 - 87 P CG 27.909 - 88 G HN 8.604 - 88 G HA2 3.666 - 88 G HA3 4.299 - 88 G C 174.324 - 88 G CA 44.790 - 88 G N 109.813 - 89 N HN 7.248 - 89 N HA 4.840 - 89 N C 172.712 - 89 N CA 52.725 - 89 N CB 42.130 - 89 N N 116.613 - 90 T HN 8.932 - 90 T HA 4.600 - 90 T CA 59.480 - 90 T CB 70.900 - 90 T N 112.339 - 91 H HA 4.324 - 91 H C 176.931 - 91 H CA 57.130 - 91 H CB 29.350 - 92 G HN 9.396 - 92 G HA2 3.420 - 92 G HA3 4.460 - 92 G C 175.393 - 92 G CA 46.110 - 92 G N 116.990 - 93 S HN 8.602 - 93 S HA 5.722 - 93 S C 174.385 - 93 S CA 61.280 - 93 S CB 63.525 - 93 S N 121.655 - 94 F HN 7.854 - 94 F HA 6.011 - 94 F C 172.697 - 94 F CA 55.915 - 94 F CB 44.380 - 94 F N 117.324 - 95 L HN 9.169 - 95 L HA 4.956 - 95 L C 174.511 - 95 L CA 54.620 - 95 L CB 45.600 - 95 L N 115.778 - 96 I HN 9.678 - 96 I HA 5.400 - 96 I C 172.848 - 96 I CA 60.550 - 96 I CB 39.880 - 96 I N 121.572 - 97 R HN 9.022 - 97 R HA 5.484 - 97 R C 175.066 - 97 R CA 52.065 - 97 R CB 33.525 - 97 R CG 26.630 - 97 R N 122.870 - 98 E HN 8.800 - 98 E HA 4.595 - 98 E C 176.023 - 98 E CA 56.290 - 98 E CB 31.305 - 98 E CG 36.866 - 98 E N 123.455 - 99 S HN 8.379 - 99 S HA 4.310 - 99 S C 175.444 - 99 S CA 58.260 - 99 S CB 63.595 - 99 S N 119.837 - 100 E HN 9.480 - 100 E HA 4.245 - 100 E C 177.283 - 100 E CA 57.975 - 100 E CB 30.310 - 100 E CG 36.633 - 100 E N 127.413 - 101 S HN 8.307 - 101 S HA 4.460 - 101 S C 175.166 - 101 S CA 59.255 - 101 S CB 64.380 - 101 S N 113.843 - 102 T HN 7.704 - 102 T HA 4.393 - 102 T C 172.772 - 102 T CA 61.145 - 102 T CB 70.190 - 102 T N 119.449 - 103 A HN 8.396 - 103 A HA 4.223 - 103 A C 179.426 - 103 A CA 53.290 - 103 A CB 18.355 - 103 A N 129.404 - 104 G HN 9.501 - 104 G HA2 3.598 - 104 G HA3 4.151 - 104 G C 173.095 - 104 G CA 45.660 - 104 G N 111.696 - 105 S HN 7.410 - 105 S HA 4.986 - 105 S C 173.453 - 105 S CA 56.745 - 105 S CB 64.730 - 105 S N 113.821 - 106 F HN 9.337 - 106 F HA 5.580 - 106 F C 175.116 - 106 F CA 57.070 - 106 F CB 43.605 - 106 F N 123.673 - 107 S HN 9.236 - 107 S HA 5.349 - 107 S C 171.285 - 107 S CA 58.290 - 107 S CB 66.500 - 107 S N 115.946 - 108 L HN 9.430 - 108 L HA 5.322 - 108 L C 175.066 - 108 L CA 53.540 - 108 L CB 45.420 - 108 L N 127.278 - 109 S HN 9.306 - 109 S HA 5.578 - 109 S C 172.293 - 109 S CA 58.635 - 109 S CB 65.675 - 109 S N 124.955 - 110 V HN 9.138 - 110 V HA 4.986 - 110 V C 173.352 - 110 V CA 59.880 - 110 V CB 36.450 - 110 V N 123.218 - 111 R HN 8.894 - 111 R HA 4.703 - 111 R C 173.478 - 111 R CA 55.840 - 111 R CB 31.790 - 111 R CG 27.305 - 111 R N 128.473 - 112 D HN 9.303 - 112 D HA 5.070 - 112 D C 174.864 - 112 D CA 52.630 - 112 D CB 45.295 - 112 D N 129.617 - 120 V HN 8.377 - 120 V HA 4.460 - 120 V CA 60.060 - 120 V CB 32.990 - 120 V N 119.142 - 121 V HN 8.360 - 121 V HA 4.635 - 121 V C 174.562 - 121 V CA 60.860 - 121 V CB 33.480 - 121 V N 121.540 - 122 K HN 8.862 - 122 K HA 4.357 - 122 K C 174.108 - 122 K CA 53.925 - 122 K CB 35.355 - 122 K CG 26.281 - 122 K N 127.908 - 123 H HN 8.176 - 123 H HA 5.565 - 123 H C 175.393 - 123 H CA 54.265 - 123 H CB 33.780 - 123 H N 119.239 - 124 Y HN 9.873 - 124 Y HA 4.743 - 124 Y C 175.166 - 124 Y CA 56.850 - 124 Y CB 41.375 - 124 Y N 122.190 - 125 K HN 8.929 - 125 K HA 4.420 - 125 K C 175.696 - 125 K CA 56.735 - 125 K CB 32.510 - 125 K CG 24.885 - 125 K N 125.807 - 126 I HN 8.442 - 126 I HA 4.250 - 126 I C 175.998 - 126 I CA 61.160 - 126 I CB 37.590 - 126 I N 126.989 - 127 R HN 9.112 - 127 R HA 4.400 - 127 R C 174.612 - 127 R CA 54.740 - 127 R CB 30.700 - 127 R CG 27.444 - 127 R N 130.518 - 128 N HN 8.406 - 128 N HA 5.320 - 128 N C 176.223 - 128 N CA 52.345 - 128 N CB 40.335 - 128 N N 117.435 - 129 L HN 8.127 - 129 L HA 4.610 - 129 L C 178.518 - 129 L CA 53.660 - 129 L CB 43.730 - 129 L N 123.787 - 130 D HN 8.853 - 130 D HA 4.314 - 130 D C 176.830 - 130 D CA 56.965 - 130 D CB 40.165 - 130 D N 124.052 - 131 N HN 8.028 - 131 N HA 4.646 - 131 N C 175.544 - 131 N CA 53.025 - 131 N CB 37.675 - 131 N N 115.001 - 132 G HN 7.716 - 132 G HA2 3.675 - 132 G HA3 4.331 - 132 G C 173.710 - 132 G CA 45.065 - 132 G N 108.483 - 133 G HN 7.744 - 133 G HA2 4.080 - 133 G HA3 4.200 - 133 G C 173.201 - 133 G CA 44.535 - 133 G N 108.656 - 134 F HN 9.163 - 134 F HA 5.928 - 134 F C 175.923 - 134 F CA 57.115 - 134 F CB 45.795 - 134 F N 116.851 - 135 Y HN 8.947 - 135 Y HA 5.134 - 135 Y C 172.268 - 135 Y CA 58.295 - 135 Y CB 40.815 - 135 Y N 114.941 - 136 I HN 9.864 - 136 I HA 4.474 - 136 I C 176.779 - 136 I CA 63.750 - 136 I CB 40.305 - 136 I N 120.330 - 137 S HN 9.348 - 137 S HA 4.760 - 137 S CA 54.170 - 137 S CB 63.700 - 137 S N 118.121 - 140 I HN 7.642 - 140 I HA 4.202 - 140 I C 175.858 - 140 I CA 60.445 - 140 I CB 39.530 - 140 I N 119.182 - 141 T HN 7.543 - 141 T HA 4.921 - 141 T C 172.772 - 141 T CA 58.815 - 141 T CB 71.035 - 141 T N 115.335 - 142 F HN 9.037 - 142 F HA 5.210 - 142 F CA 55.090 - 142 F CB 43.700 - 142 F N 116.115 - 143 P HA 4.710 - 143 P C 175.872 - 143 P CA 63.750 - 143 P CB 32.020 - 143 P CG 27.560 - 144 G HN 7.097 - 144 G HA2 4.395 - 144 G HA3 4.635 - 144 G C 172.744 - 144 G CA 45.080 - 144 G N 103.526 - 145 L HN 8.841 - 145 L HA 4.310 - 145 L C 178.656 - 145 L CA 56.850 - 145 L CB 41.915 - 145 L N 119.925 - 146 H HN 8.948 - 146 H HA 4.016 - 146 H C 178.216 - 146 H CA 61.010 - 146 H CB 29.195 - 146 H N 118.783 - 147 E HN 9.287 - 147 E HA 3.841 - 147 E C 177.989 - 147 E CA 61.125 - 147 E CB 29.040 - 147 E CG 38.145 - 147 E N 120.448 - 148 L HN 6.932 - 148 L HA 1.930 - 148 L C 177.309 - 148 L CA 58.915 - 148 L CB 42.055 - 148 L CG 28.026 - 148 L N 124.274 - 149 V HN 7.862 - 149 V HA 2.770 - 149 V C 178.796 - 149 V CA 66.710 - 149 V CB 31.225 - 149 V N 119.891 - 150 R HN 7.894 - 150 R HA 4.050 - 150 R C 178.558 - 150 R CA 59.490 - 150 R CB 30.145 - 150 R CG 27.222 - 150 R N 120.751 - 151 H HN 7.710 - 151 H HA 4.060 - 151 H C 178.040 - 151 H CA 60.545 - 151 H CB 31.275 - 151 H N 118.314 - 152 Y HN 7.505 - 152 Y HA 5.145 - 152 Y C 176.134 - 152 Y CA 60.300 - 152 Y CB 37.645 - 152 Y N 115.896 - 153 T HN 7.510 - 153 T HA 4.703 - 153 T C 175.242 - 153 T CA 64.325 - 153 T CB 69.390 - 153 T N 115.340 - 154 N HN 7.125 - 154 N HA 4.595 - 154 N C 175.025 - 154 N CA 54.855 - 154 N CB 39.955 - 154 N N 119.936 - 155 A HN 7.749 - 155 A HA 4.311 - 155 A C 174.108 - 155 A CA 51.615 - 155 A CB 21.260 - 155 A N 122.184 - 156 S HN 8.485 - 156 S HA 3.970 - 156 S C 175.267 - 156 S CA 60.890 - 156 S CB 61.475 - 156 S N 115.154 - 157 D HN 8.284 - 157 D HA 4.420 - 157 D C 175.343 - 157 D CA 54.560 - 157 D CB 41.225 - 157 D N 119.366 - 158 G HN 8.599 - 158 G HA2 3.663 - 158 G HA3 4.517 - 158 G C 176.074 - 158 G CA 45.170 - 158 G N 106.662 - 159 L HN 8.346 - 159 L HA 4.110 - 159 L C 177.409 - 159 L CA 54.490 - 159 L CB 42.560 - 159 L N 121.510 - 160 C HN 7.489 - 160 C HA 4.272 - 160 C C 173.402 - 160 C CA 58.590 - 160 C CB 28.105 - 160 C N 116.330 - 161 T HN 7.193 - 161 T HA 4.366 - 161 T C 170.907 - 161 T CA 60.120 - 161 T CB 69.080 - 161 T N 114.691 - 162 R HN 7.430 - 162 R HA 4.124 - 162 R C 176.578 - 162 R CA 56.230 - 162 R CB 31.465 - 162 R CG 27.677 - 162 R N 120.477 - 163 L HN 7.944 - 163 L HA 4.020 - 163 L C 176.578 - 163 L CA 54.780 - 163 L CB 38.735 - 163 L N 123.379 - 164 S HN 8.682 - 164 S HA 4.703 - 164 S C 174.889 - 164 S CA 57.350 - 164 S CB 64.190 - 164 S N 116.977 - 165 R HN 7.797 - 165 R HA 4.990 - 165 R CA 53.560 - 165 R CB 31.800 - 165 R N 120.888 - 166 P HA 3.730 - 166 P C 177.258 - 166 P CA 62.240 - 166 P CB 31.970 - 166 P CG 28.491 - 167 C HN 8.673 - 167 C HA 3.895 - 167 C C 172.066 - 167 C CA 60.090 - 167 C CB 28.615 - 167 C N 124.840 - 168 Q HN 9.126 - 168 Q HA 4.530 - 168 Q C 175.862 - 168 Q CA 55.965 - 168 Q CB 30.090 - 168 Q CG 33.842 - 168 Q N 129.662 - 169 T HN 8.113 - 169 T HA 4.200 - 169 T CA 63.160 - 169 T CB 70.790 - 169 T N 121.918 - -S2 -1 0.205683952092 A -2 0.248516161714 S -3 0.331229314767 P -4 0.443124485286 L -6 0.609540117776 D -7 0.698023303478 N -8 0.824512345906 L -9 0.892648599967 V -10 0.885119152315 I -11 0.85091121878 A -12 0.815730948338 L -13 0.790653321743 H -14 0.772417584849 S -15 0.764071151065 Y -16 0.749753800198 E -17 0.708783110991 P -18 0.709891550177 S -19 0.731970726617 H -20 0.801214103894 D -21 0.823016074731 G -22 0.835915679418 D -23 0.841168958066 L -24 0.840223513808 G -25 0.848600151634 F -26 0.843495965787 E -27 0.839423040405 K -28 0.823250002205 G -29 0.831505925417 E -30 0.851984613135 Q -31 0.874817993223 L -32 0.855001292486 R -33 0.809064192672 I -34 0.78409834447 L -35 0.789674742436 E -36 0.800705072267 Q -37 0.752789931982 S -38 0.725785808426 G -39 0.747009798755 E -40 0.816304992778 W -41 0.880793444899 W -42 0.899910186289 K -43 0.918603212893 A -44 0.899686686933 Q -45 0.864621898866 S -46 0.815179517178 L -47 0.771484813254 T -48 0.722236366164 T -49 0.728961232527 G -50 0.75813892207 Q -51 0.825765674638 E -52 0.854647811183 G -53 0.884593524123 F -54 0.909234856373 I -55 0.920797187159 P -56 0.904810848253 F -57 0.893350051557 N -58 0.888535063636 F -59 0.898891037767 V -60 0.827957016738 A -61 0.552078097057 K -62 0.311400702775 A -63 0.235362451798 N -64 0.292630012193 S -66 0.517194872075 E -67 0.516933085212 P -68 0.591108822685 E -69 0.71484797616 P -70 0.854471528497 W -71 0.848421950181 F -72 0.804780131727 F -73 0.769840461805 K -74 0.761560288915 N -75 0.798986838103 L -76 0.837668794431 S -77 0.884405711069 R -78 0.893942533883 K -79 0.899983955107 D -80 0.894664326868 A -81 0.899697733385 E -82 0.897247386616 R -83 0.87972082192 Q -84 0.828854177822 L -85 0.761299564602 L -86 0.707616681521 A -87 0.70239468884 P -88 0.741622362367 G -89 0.804592597906 N -90 0.849813870183 T -91 0.874027626306 H -92 0.893293927633 G -93 0.912928485582 S -94 0.928942896135 F -95 0.934265247187 L -96 0.924474590033 I -97 0.888106443909 R -98 0.807866782741 E -99 0.743959462451 S -100 0.718337273211 E -101 0.696421433217 S -102 0.711776793455 T -103 0.721204463136 A -104 0.786255141236 G -105 0.830592053743 S -106 0.876343962279 F -107 0.904923447156 S -108 0.919206645293 L -109 0.919508864622 S -110 0.908396904867 V -111 0.879494146225 R -112 0.85860741865 D -120 0.848536554477 V -121 0.855357905738 V -122 0.856193160974 K -123 0.836519879015 H -124 0.77541345258 Y -125 0.732553841724 K -126 0.726850399109 I -127 0.76433682692 R -128 0.812400452627 N -129 0.831240009513 L -130 0.836266465429 D -131 0.792678382598 N -132 0.787745891895 G -133 0.802038245646 G -134 0.862384565128 F -135 0.885844890361 Y -136 0.873912138588 I -137 0.836408072586 S -140 0.788000539071 I -141 0.833968466496 T -142 0.853654499148 F -143 0.845278351028 P -144 0.851515767297 G -145 0.867693401145 L -146 0.910470851328 H -147 0.930411428785 E -148 0.941300924089 L -149 0.937233510395 V -150 0.925898684518 R -151 0.912978371483 H -152 0.871789258861 Y -153 0.839363004883 T -154 0.811916063607 N -155 0.815847439302 A -156 0.812061176171 S -157 0.789944481654 D -158 0.7645409654 G -159 0.758992377808 L -160 0.774323003939 C -161 0.787990764572 T -162 0.760972544051 R -163 0.747672017547 L -164 0.747837104905 S -165 0.795303953597 R -166 0.823681769878 P -167 0.832647717756 C -168 0.788965171721 Q -169 0.768243324997 T - -pH -6.40 diff --git a/train_model/shifts/5799.tab b/train_model/shifts/5799.tab deleted file mode 100644 index f79e8fe..0000000 --- a/train_model/shifts/5799.tab +++ /dev/null @@ -1,1430 +0,0 @@ -REMARK 2 E CA 56.436 27.223 13.064 -REMARK 2 E HA 4.470 27.223 13.064 -REMARK 2 E CB 30.636 27.223 13.064 -REMARK 2 E C 175.900 27.223 13.064 -REMARK 3 K N 123.600 24.743 13.064 -REMARK 3 K HN 8.420 24.743 13.064 -REMARK 3 K CA 55.536 24.743 13.064 -REMARK 3 K HA 4.410 24.743 13.064 -REMARK 3 K CB 33.236 24.743 13.064 -REMARK 3 K C 176.100 24.743 13.064 -REMARK 113 L N 113.200 21.333 13.064 -REMARK 113 L HN 8.130 21.333 13.064 -REMARK 113 L CA 53.836 21.333 13.064 -REMARK 113 L HA 4.470 21.333 13.064 -REMARK 113 L CB 42.336 21.333 13.064 -REMARK 113 L C 176.800 21.333 13.064 - -DATA SEQUENCE MEKKKKLILF DFDSTLVNNE TIDEIAREAG VEEEVKKITK EAMEGKLNFE -DATA SEQUENCE QSLRKRVSLL KDLPIEKVEK AIKRITPTEG AEETIKELKN RGYVVAVVSG -DATA SEQUENCE GFDIAVNKIK EKLGLDYAFA NRLIVKDGKL TGDVEGEVLK ENAKGEILEK -DATA SEQUENCE IAKIEGINLE DTVAVGDGAN DISMFKKAGL KIAFCAKPIL KEKADICIEK -DATA SEQUENCE RDLREILKYI K -DATA SEQUENCE RDLREILKYI K - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 4 K N 124.200 - 4 K HN 8.310 - 4 K CA 55.536 - 4 K HA 4.410 - 4 K CB 33.436 - 4 K C 176.000 - 5 K N 124.000 - 5 K HN 8.410 - 5 K CA 56.136 - 5 K HA 4.440 - 5 K CB 33.736 - 5 K C 174.900 - 6 K N 120.000 - 6 K HN 7.060 - 6 K CA 54.236 - 6 K HA 4.790 - 6 K CB 35.736 - 6 K C 174.300 - 7 L N 121.200 - 7 L HN 7.830 - 7 L CA 53.136 - 7 L HA 5.520 - 7 L CB 47.036 - 7 L C 174.100 - 8 I N 125.800 - 8 I HN 9.220 - 8 I CA 57.836 - 8 I HA 5.350 - 8 I CB 40.836 - 8 I C 171.000 - 9 L N 129.800 - 9 L HN 9.310 - 9 L CA 52.136 - 9 L HA 5.010 - 9 L CB 45.036 - 9 L C 174.100 - 10 F N 122.300 - 10 F HN 9.090 - 10 F CA 57.036 - 10 F HA 5.070 - 10 F CB 38.436 - 10 F C 177.600 - 11 D N 119.400 - 11 D HN 8.400 - 11 D CA 53.436 - 11 D CB 44.736 - 11 D C 175.400 - 12 F N 124.600 - 12 F HN 7.750 - 12 F CA 59.336 - 12 F C 175.600 - 13 D N 122.000 - 13 D HN 8.980 - 13 D CA 57.836 - 13 D C 175.800 - 14 S N 118.900 - 14 S HN 7.620 - 14 S CA 63.536 - 14 S CB 61.136 - 14 S C 173.900 - 15 T N 120.800 - 15 T HN 7.890 - 15 T CA 64.936 - 15 T HA 4.730 - 15 T CB 67.836 - 15 T C 173.300 - 16 L N 124.200 - 16 L HN 7.680 - 16 L CA 56.536 - 16 L HA 3.840 - 16 L CB 44.036 - 16 L C 176.100 - 17 V N 134.900 - 17 V HN 7.210 - 17 V CA 57.336 - 17 V HA 4.770 - 17 V CB 33.436 - 17 V C 175.700 - 18 N N 116.400 - 18 N HN 8.090 - 18 N CA 53.736 - 18 N HA 4.590 - 18 N CB 39.736 - 18 N C 175.700 - 19 N N 113.000 - 19 N HN 7.500 - 19 N CA 52.136 - 19 N HA 4.850 - 19 N CB 42.236 - 19 N C 172.900 - 20 E N 116.300 - 20 E HN 8.380 - 20 E CA 54.736 - 20 E HA 3.380 - 20 E CB 39.536 - 20 E C 176.800 - 21 T N 123.500 - 21 T HN 9.310 - 21 T CA 68.036 - 21 T C 176.400 - 22 I N 118.700 - 22 I HN 8.860 - 22 I CA 64.636 - 22 I HA 3.540 - 22 I CB 36.236 - 22 I C 176.200 - 23 D N 123.900 - 23 D HN 6.730 - 23 D CA 57.136 - 23 D HA 4.250 - 23 D CB 39.836 - 23 D C 179.300 - 24 E N 118.200 - 24 E HN 7.920 - 24 E CA 58.036 - 24 E HA 4.290 - 24 E CB 29.236 - 24 E C 180.100 - 25 I N 118.700 - 25 I HN 7.990 - 25 I CA 65.036 - 25 I HA 3.510 - 25 I CB 38.136 - 25 I C 178.000 - 26 A N 120.800 - 26 A HN 8.520 - 26 A CA 54.336 - 26 A HA 3.860 - 26 A CB 19.136 - 26 A C 179.700 - 27 R N 117.900 - 27 R HN 7.650 - 27 R CA 59.036 - 27 R HA 4.240 - 27 R CB 30.136 - 27 R C 179.700 - 28 E N 117.900 - 28 E HN 7.580 - 28 E CA 56.836 - 28 E HA 4.520 - 28 E CB 29.836 - 28 E C 177.600 - 29 A N 118.000 - 29 A HN 7.500 - 29 A CA 51.036 - 29 A HA 4.520 - 29 A CB 21.436 - 29 A C 177.000 - 30 G N 106.600 - 30 G HN 7.730 - 30 G CA 45.936 - 30 G HA2 4.280 - 30 G C 175.800 - 31 V N 111.100 - 31 V HN 7.530 - 31 V CA 58.836 - 31 V HA 5.080 - 31 V CB 31.236 - 31 V C 175.600 - 32 E N 122.700 - 32 E HN 8.530 - 32 E CA 59.936 - 32 E HA 3.750 - 32 E CB 29.736 - 32 E C 177.600 - 33 E N 118.600 - 33 E HN 8.740 - 33 E CA 59.536 - 33 E HA 3.990 - 33 E CB 28.836 - 33 E C 179.300 - 34 E N 119.200 - 34 E HN 8.380 - 34 E CA 58.836 - 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0.923137343151 I -23 0.918359877077 D -24 0.901497843033 E -25 0.895140543167 I -26 0.875960194307 A -27 0.863465408036 R -28 0.839488266984 E -29 0.846516064242 A -30 0.859809850342 G -31 0.893451923451 V -32 0.901269482594 E -33 0.90540642215 E -34 0.899256525451 E -35 0.895440273924 V -36 0.888367785143 K -37 0.887322982504 K -38 0.888485976229 I -39 0.896792400212 T -40 0.898380629978 K -41 0.897241534705 E -42 0.872027301346 A -43 0.821039599963 M -44 0.730403038223 E -45 0.720335212694 G -46 0.737781894046 K -47 0.83390606281 L -48 0.872192498088 N -49 0.912016685155 F -50 0.91215192485 E -51 0.897731786159 Q -52 0.880989086116 S -53 0.869781615882 L -54 0.877446681977 R -55 0.884630582376 K -56 0.896098753448 R -57 0.886301549314 V -58 0.868693030964 S -59 0.851964158081 L -60 0.857849290667 L -61 0.859609484507 K -62 0.854997965544 D -63 0.816181107094 L -64 0.817684674678 P -65 0.818725158137 I -66 0.860988158034 E -67 0.874471464178 K -68 0.89698312564 V -69 0.896792353973 E -70 0.886628423542 K -71 0.86374046563 A -72 0.833148242961 I -73 0.792532765714 K -74 0.779506184829 R -75 0.791520916869 I -76 0.834758083988 T -77 0.852563020681 P -78 0.851120626893 T -79 0.838033082479 E -80 0.851039085392 G -81 0.874904376764 A -82 0.904189808783 E -83 0.909516737422 E -84 0.907035873596 T -85 0.895274888105 I -86 0.891553778236 K -87 0.889025535944 E -88 0.888809672299 L -89 0.871450415875 K -90 0.80183520819 N -91 0.69915301991 R -92 0.60617520162 G -93 0.630430014374 Y -94 0.721281409496 V -95 0.885000770378 V -96 0.938761299415 A -97 0.952185259245 V -98 0.946354201625 V -99 0.930263716155 S -100 0.912904003833 G -101 0.906981241177 G -102 0.90196618926 F -103 0.889899996842 D -104 0.866666745318 I -105 0.864684824074 A -106 0.87403850708 V -107 0.875438528189 N -108 0.862183688558 K -109 0.850700484827 I -110 0.856006735556 K -111 0.848557725249 E -112 0.818153677067 K -114 0.780871548046 G -115 0.809793640159 L -116 0.859398272181 D -117 0.886021388944 Y -118 0.903649153824 A -119 0.895259296802 F -120 0.893837400155 A -121 0.86282840919 N -122 0.838425187775 R -123 0.812380793478 L -124 0.811850601624 I -125 0.827533787633 V -126 0.834205129106 K -127 0.85199827692 D -128 0.850746864794 G -129 0.849112151215 K -130 0.818869550497 L -131 0.789893093792 T -132 0.808448443442 G -133 0.845872697117 D -134 0.898982124472 V -135 0.881339762172 E -136 0.851033165093 G -137 0.803794053868 E -138 0.797432785344 V -139 0.801191915069 L -140 0.830231080282 K -141 0.846654407837 E -142 0.869413483758 N -143 0.883295553784 A -144 0.892622704807 K -145 0.882739885039 G -146 0.881838713425 E -147 0.882428192656 I -148 0.895150368794 L -149 0.898347232243 E -150 0.900183900489 K -151 0.900592275812 I -152 0.900123607131 A -153 0.882286553547 K -154 0.844870856699 I -155 0.789619974368 E -156 0.755467349176 G -157 0.761404373684 I -158 0.794413399788 N -159 0.827359007314 L -160 0.847599433799 E -161 0.871465036326 D -162 0.904541750599 T -163 0.924144060106 V -164 0.931117600119 A -165 0.922670964014 V -166 0.903730835426 G -167 0.885057300962 D -168 0.869577572192 G -169 0.860893892777 A -170 0.854339778778 N -171 0.858711015279 D -172 0.865174405399 I -173 0.865544744848 S -174 0.849976004118 M -175 0.842614621609 F -176 0.846393779008 K -177 0.846478973872 K -178 0.836924203215 A -179 0.819469159665 G -180 0.831693768042 L -181 0.854448340724 K -182 0.888872940395 I -183 0.903402747097 A -184 0.902054390022 F -185 0.878585200992 C -186 0.848315053248 A -187 0.815497218855 K -188 0.80576882532 P -189 0.817998033775 I -190 0.847713844658 L -191 0.87348260851 K -192 0.870302793664 E -193 0.859650147932 K -194 0.847587839124 A -195 0.850648737454 D -196 0.849330077198 I -197 0.832543358594 C -198 0.819212506795 I -199 0.816974340423 E -200 0.830753880067 K -201 0.826528968092 R -202 0.828536577301 D -203 0.83529087827 L -204 0.861412565762 R -205 0.872393871323 E -206 0.867509576399 I -207 0.846613471924 L -208 0.8339523533 K -209 0.820675603208 Y -210 0.819651149758 I -211 0.813231264787 K - -pH -6.20 diff --git a/train_model/shifts/5805.tab b/train_model/shifts/5805.tab deleted file mode 100644 index 71a438f..0000000 --- a/train_model/shifts/5805.tab +++ /dev/null @@ -1,649 +0,0 @@ -REMARK 51 K HN 7.980 24.233 14.989 -REMARK 51 K HA 4.580 24.233 14.989 -REMARK 51 K C 175.608 24.233 14.989 -REMARK 51 K CA 54.700 24.233 14.989 -REMARK 51 K CB 32.700 24.233 14.989 -REMARK 51 K CG 29.200 24.233 14.989 -REMARK 51 K N 117.000 24.233 14.989 -REMARK 86 R HN 7.810 27.437 14.989 -REMARK 86 R HA 4.270 27.437 14.989 -REMARK 86 R C 176.808 27.437 14.989 -REMARK 86 R CA 57.300 27.437 14.989 -REMARK 86 R CB 30.800 27.437 14.989 -REMARK 86 R CG 27.300 27.437 14.989 -REMARK 86 R N 125.100 27.437 14.989 - -DATA SEQUENCE MRGRLQGVAL IARDWIGLMV EVVESPNHSE VGIKGEVVDE TQNTLKIMTE -DATA SEQUENCE KGLKVVAKRG RTFRVWYKGK IMRIKGDLIN FRPEDRIKRG LMMLKRAKGV -DATA SEQUENCE WI - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 8 V HN 8.330 - 8 V HA 4.030 - 8 V C 175.908 - 8 V CA 62.100 - 8 V CB 32.900 - 8 V N 119.200 - 10 L HN 8.240 - 10 L HA 4.340 - 10 L C 176.308 - 10 L CA 56.500 - 10 L CB 42.100 - 11 I HN 7.660 - 11 I HA 4.080 - 11 I C 175.708 - 11 I CA 62.300 - 11 I CB 38.400 - 11 I N 114.300 - 12 A HN 7.660 - 12 A HA 4.490 - 12 A C 175.908 - 12 A CA 51.800 - 12 A CB 19.600 - 12 A N 124.400 - 13 R HN 7.630 - 13 R HA 4.440 - 13 R C 175.308 - 13 R CA 55.200 - 13 R CB 31.900 - 13 R N 117.400 - 14 D HN 8.170 - 14 D HA 4.580 - 14 D C 176.508 - 14 D CA 54.900 - 14 D CB 42.100 - 14 D N 120.000 - 15 W HN 9.650 - 15 W HA 4.620 - 15 W C 178.808 - 15 W CA 56.400 - 15 W CB 29.600 - 16 I HN 7.930 - 16 I HA 3.460 - 16 I C 178.008 - 16 I CA 64.100 - 16 I CB 36.000 - 16 I N 119.100 - 17 G HN 9.270 - 17 G HA2 4.460 - 17 G HA3 3.860 - 17 G C 177.108 - 17 G CA 44.800 - 17 G N 116.600 - 18 L HN 8.270 - 18 L HA 4.680 - 18 L C 175.908 - 18 L CA 54.300 - 18 L CB 41.800 - 19 M HN 8.700 - 19 M HA 5.040 - 19 M C 175.308 - 19 M CA 54.200 - 19 M CB 32.200 - 19 M CG 31.700 - 19 M N 121.400 - 20 V HN 8.940 - 20 V HA 5.990 - 20 V C 173.908 - 20 V CA 58.800 - 20 V CB 37.000 - 20 V N 118.300 - 21 E HN 9.450 - 21 E HA 5.810 - 21 E C 176.508 - 21 E CA 53.600 - 21 E CB 37.000 - 21 E CG 36.300 - 21 E N 121.200 - 22 V HN 9.360 - 22 V HA 4.000 - 22 V C 176.208 - 22 V CA 63.300 - 22 V CB 30.900 - 22 V N 127.500 - 23 V HN 8.580 - 23 V HA 3.660 - 23 V C 175.308 - 23 V CA 61.800 - 23 V CB 33.000 - 23 V N 122.600 - 24 E HN 7.430 - 24 E HA 4.580 - 24 E C 174.508 - 24 E CA 56.100 - 24 E CB 34.000 - 24 E CG 36.100 - 24 E N 118.800 - 25 S HN 8.200 - 25 S HA 4.820 - 25 S C 172.008 - 25 S CA 54.800 - 25 S CB 64.900 - 25 S N 115.800 - 26 P HA 4.530 - 26 P C 176.308 - 26 P CA 63.800 - 26 P CB 31.800 - 26 P CG 27.200 - 27 N HN 8.120 - 27 N HA 4.870 - 27 N C 175.408 - 27 N CA 51.000 - 27 N CB 38.100 - 27 N N 117.300 - 28 H HN 9.080 - 28 H HA 4.230 - 28 H C 177.008 - 28 H CA 59.500 - 28 H CB 29.200 - 28 H N 123.200 - 29 S HN 8.100 - 29 S HA 4.230 - 29 S C 177.508 - 29 S CA 60.800 - 29 S CB 62.900 - 29 S N 113.800 - 30 E HN 7.850 - 30 E HA 4.140 - 30 E C 176.908 - 30 E CA 56.100 - 30 E CB 31.200 - 30 E CG 36.400 - 30 E N 118.900 - 31 V HN 7.060 - 31 V HA 3.200 - 31 V C 177.208 - 31 V CA 65.700 - 31 V CB 30.500 - 31 V N 117.900 - 32 G HN 8.930 - 32 G HA2 4.540 - 32 G HA3 3.780 - 32 G C 175.608 - 32 G CA 44.500 - 32 G N 117.200 - 33 I HN 7.800 - 33 I HA 4.020 - 33 I C 174.708 - 33 I CA 64.100 - 33 I CB 37.900 - 33 I N 123.400 - 34 K HN 8.130 - 34 K HA 5.750 - 34 K C 174.708 - 34 K CA 54.500 - 34 K CB 36.700 - 34 K CG 27.400 - 34 K N 128.700 - 35 G HN 8.880 - 35 G HA2 4.430 - 35 G HA3 3.860 - 35 G C 170.508 - 35 G CA 45.600 - 35 G N 112.200 - 36 E HN 7.600 - 36 E HA 4.890 - 36 E C 172.308 - 36 E CA 54.800 - 36 E CB 32.600 - 36 E CG 33.900 - 36 E N 120.000 - 37 V HN 9.160 - 37 V HA 4.270 - 37 V C 177.408 - 37 V CA 64.200 - 37 V CB 31.200 - 37 V N 126.900 - 38 V HN 9.170 - 38 V HA 4.650 - 38 V C 175.208 - 38 V CA 61.400 - 38 V CB 33.100 - 38 V N 124.100 - 39 D HN 8.040 - 39 D HA 4.770 - 39 D C 176.208 - 39 D CA 53.800 - 39 D CB 43.800 - 39 D N 118.400 - 40 E HN 8.580 - 40 E HA 4.670 - 40 E C 173.908 - 40 E CA 55.900 - 40 E CB 33.100 - 40 E CG 35.300 - 40 E N 122.400 - 41 T HN 8.670 - 41 T HA 4.590 - 41 T C 175.208 - 41 T CA 59.500 - 41 T CB 71.400 - 41 T N 115.600 - 42 Q HN 8.910 - 42 Q HA 4.650 - 42 Q C 175.408 - 42 Q CA 62.600 - 42 Q CB 32.700 - 42 Q CG 33.900 - 42 Q N 119.000 - 43 N HN 8.320 - 43 N HA 5.150 - 43 N C 176.608 - 43 N CA 53.000 - 43 N CB 41.500 - 43 N N 126.800 - 44 T HN 7.660 - 44 T HA 5.170 - 44 T C 172.208 - 44 T CA 60.600 - 44 T CB 73.600 - 44 T N 112.000 - 45 L HN 8.990 - 45 L HA 4.680 - 45 L C 173.008 - 45 L CA 54.000 - 45 L CB 46.100 - 45 L CG 26.200 - 45 L N 119.200 - 46 K HN 8.210 - 46 K HA 5.060 - 46 K C 174.608 - 46 K CA 55.600 - 46 K CB 32.900 - 46 K CG 24.200 - 46 K N 121.000 - 47 I HN 9.310 - 47 I HA 4.580 - 47 I C 174.608 - 47 I CA 60.100 - 47 I CB 41.700 - 47 I N 126.900 - 48 M HN 9.650 - 48 M HA 4.920 - 48 M C 174.908 - 48 M CA 54.800 - 48 M CB 31.400 - 48 M CG 33.500 - 48 M N 128.200 - 49 T HN 7.780 - 49 T HA 5.300 - 49 T C 175.708 - 49 T CA 60.300 - 49 T CB 72.800 - 49 T N 121.100 - 50 E HN 9.320 - 50 E HA 4.270 - 50 E C 176.708 - 50 E CB 29.300 - 50 E CG 36.400 - 50 E N 120.600 - 52 G HN 7.420 - 52 G HA2 4.610 - 52 G HA3 3.830 - 52 G C 174.908 - 52 G CA 44.000 - 52 G N 108.000 - 53 L HN 8.760 - 53 L HA 4.750 - 53 L C 177.108 - 53 L CA 56.000 - 53 L CB 43.200 - 53 L CG 27.000 - 53 L N 124.600 - 54 K HN 9.430 - 54 K HA 4.780 - 54 K C 174.208 - 54 K CA 53.600 - 54 K CB 35.300 - 54 K CG 24.900 - 54 K N 126.300 - 55 V HN 8.580 - 55 V HA 4.750 - 55 V C 175.708 - 55 V CA 62.000 - 55 V CB 32.600 - 55 V N 124.100 - 56 V HN 9.000 - 56 V HA 4.470 - 56 V C 173.908 - 56 V CA 60.300 - 56 V CB 35.800 - 56 V N 127.600 - 57 A HN 8.800 - 57 A HA 4.450 - 57 A C 175.508 - 57 A CA 51.900 - 57 A CB 18.700 - 57 A N 129.500 - 58 K HN 7.330 - 58 K HA 4.140 - 58 K C 178.008 - 58 K CA 59.200 - 58 K CB 34.700 - 58 K CG 29.600 - 58 K N 115.300 - 59 R HN 8.250 - 59 R HA 3.820 - 59 R C 177.608 - 59 R CA 58.600 - 59 R CB 29.800 - 59 R CG 27.400 - 59 R N 116.900 - 60 G HN 9.240 - 60 G HA2 4.100 - 60 G HA3 3.750 - 60 G C 174.008 - 60 G CA 45.600 - 60 G N 114.300 - 61 R HN 7.730 - 61 R HA 4.910 - 61 R C 176.308 - 61 R CA 56.500 - 61 R CB 31.000 - 61 R CG 26.900 - 61 R N 123.300 - 62 T HN 8.190 - 62 T HA 4.770 - 62 T C 172.308 - 62 T CA 62.500 - 62 T CB 69.500 - 62 T N 116.500 - 63 F HN 9.150 - 63 F HA 5.520 - 63 F C 174.908 - 63 F CA 56.700 - 63 F CB 42.300 - 63 F N 126.500 - 64 R HN 9.750 - 64 R HA 5.120 - 64 R C 174.608 - 64 R CA 55.300 - 64 R CB 33.100 - 64 R CG 27.400 - 64 R N 123.800 - 65 V HN 8.820 - 65 V HA 4.880 - 65 V C 174.108 - 65 V CA 60.800 - 65 V CB 35.400 - 65 V N 123.800 - 66 W HN 8.340 - 66 W HA 4.900 - 66 W C 175.308 - 66 W CA 58.500 - 66 W CB 31.200 - 66 W N 130.200 - 67 Y HN 8.680 - 67 Y HA 4.840 - 67 Y C 174.008 - 67 Y CA 57.300 - 67 Y CB 41.200 - 67 Y N 125.000 - 68 K HN 8.940 - 68 K HA 3.620 - 68 K C 176.108 - 68 K CA 57.100 - 68 K CB 30.100 - 68 K CG 23.900 - 68 K N 126.000 - 69 G HN 8.280 - 69 G HA2 4.150 - 69 G HA3 3.660 - 69 G C 173.708 - 69 G CA 45.600 - 69 G N 104.900 - 70 K HN 7.910 - 70 K HA 4.610 - 70 K C 174.908 - 70 K CA 54.300 - 70 K CB 35.300 - 70 K CG 24.900 - 70 K N 121.000 - 71 I HN 8.130 - 71 I HA 4.410 - 71 I C 176.108 - 71 I CA 60.800 - 71 I CB 38.800 - 71 I N 121.700 - 72 M HN 8.940 - 72 M HA 4.690 - 72 M C 173.908 - 72 M CA 54.200 - 72 M CB 36.000 - 72 M CG 33.300 - 72 M N 126.700 - 73 R HN 8.460 - 73 R HA 5.220 - 73 R C 175.408 - 73 R CA 55.200 - 73 R CB 32.100 - 73 R CG 27.400 - 73 R N 123.300 - 74 I HN 9.400 - 74 I HA 4.630 - 74 I C 175.008 - 74 I CA 59.100 - 74 I CB 41.900 - 74 I N 126.000 - 75 K HN 8.600 - 75 K HA 4.660 - 75 K C 177.308 - 75 K CA 56.900 - 75 K CB 32.900 - 75 K CG 24.600 - 75 K N 129.000 - 76 G HN 9.630 - 76 G HA2 4.700 - 76 G HA3 3.700 - 76 G C 175.808 - 76 G CA 47.200 - 76 G N 113.400 - 77 D HN 8.710 - 77 D HA 4.260 - 77 D C 177.208 - 77 D CA 56.600 - 77 D CB 40.800 - 77 D N 117.100 - 78 L HN 7.830 - 78 L HA 4.330 - 78 L C 176.308 - 78 L CA 56.300 - 78 L CB 42.500 - 78 L CG 27.200 - 78 L N 116.200 - 85 D HN 8.290 - 85 D HA 4.340 - 85 D C 176.308 - 85 D CA 55.300 - 85 D CB 42.500 - 85 D N 118.700 - 87 I HN 7.800 - 87 I HA 4.070 - 87 I C 176.408 - 87 I CA 62.200 - 87 I CB 38.400 - 87 I N 119.800 - 88 K HN 8.090 - 88 K HA 4.280 - 88 K C 175.008 - 88 K CA 56.700 - 88 K CB 32.900 - 88 K CG 25.400 - 88 K N 123.800 - 89 R HN 8.130 - 89 R HA 4.330 - 89 R C 178.008 - 89 R CA 56.500 - 89 R CB 30.900 - 89 R CG 27.900 - 89 R N 120.600 - 90 G HN 8.240 - 90 G HA2 3.960 - 90 G HA3 3.960 - 90 G C 177.308 - 90 G CA 45.500 - 90 G N 108.800 - 91 L HN 7.990 - 91 L HA 4.600 - 91 L C 176.808 - 91 L CA 55.300 - 91 L CB 42.600 - 91 L CG 27.200 - 91 L N 121.000 - 92 M HN 7.820 - 92 M HA 4.270 - 92 M C 180.608 - 92 M CA 57.400 - 92 M CB 34.300 - 92 M CG 33.400 - 92 M N 124.800 - 93 M C 176.708 - 93 M CA 56.000 - 93 M CB 31.100 - 94 L HN 7.900 - 94 L HA 4.770 - 94 L C 172.708 - 94 L CA 53.100 - 94 L CB 42.700 - 94 L N 116.900 - 95 K HN 8.610 - 95 K HA 4.780 - 95 K C 175.708 - 95 K CA 55.600 - 95 K CB 32.700 - 95 K N 122.400 - 96 R HN 8.210 - 96 R HA 4.240 - 96 R C 176.408 - 96 R CA 56.700 - 96 R CB 30.700 - 96 R N 122.000 - 97 A HN 8.050 - 97 A HA 4.340 - 97 A C 177.508 - 97 A CA 52.900 - 97 A CB 19.200 - 97 A N 123.800 - 98 K HN 8.110 - 98 K HA 4.220 - 98 K C 176.708 - 98 K CA 56.600 - 98 K CB 33.100 - 98 K N 119.300 - 99 G HN 8.380 - 99 G HA2 3.960 - 99 G HA3 3.950 - 99 G C 173.408 - 99 G CA 45.200 - 99 G N 110.800 - 100 V HN 7.720 - 100 V HA 4.070 - 100 V C 175.308 - 100 V CA 62.200 - 100 V CB 32.900 - 100 V N 118.900 - 101 W HN 8.200 - 101 W HA 4.780 - 101 W C 174.708 - 101 W CA 56.900 - 101 W CB 30.000 - 101 W N 124.800 - 102 I HN 7.510 - 102 I HA 4.220 - 102 I C 175.108 - 102 I CA 62.800 - 102 I CB 40.000 - 102 I N 126.100 - -S2 -8 0.491361460755 V -10 0.625103111467 L -11 0.709906308662 I -12 0.767575407899 A -13 0.794627604329 R -14 0.822451537591 D -15 0.845331733944 W -16 0.863584988657 I -17 0.859657441748 G -18 0.869339446357 L -19 0.890213911055 M -20 0.920273033036 V -21 0.905881928244 E -22 0.850316777713 V -23 0.798710501437 V -24 0.744200327332 E -25 0.707720103415 S -26 0.721965740201 P -27 0.775943709038 N -28 0.853227537795 H -29 0.871423528736 S -30 0.86396298639 E -31 0.864404107824 V -32 0.871158591541 G -33 0.884195867139 I -34 0.892560999253 K -35 0.884781156704 G -36 0.873628922716 E -37 0.847193133151 V -38 0.826427209832 V -39 0.80503716177 D -40 0.817069214244 E -41 0.835329370123 T -42 0.868725221654 Q -43 0.878670479873 N -44 0.892668673172 T -45 0.894109090918 L -46 0.888377497659 K -47 0.883166325232 I -48 0.869957580478 M -49 0.858489075798 T -50 0.824128232686 E -52 0.801969908821 G -53 0.822193894958 L -54 0.855782408527 K -55 0.851821128663 V -56 0.854302848988 V -57 0.840696984318 A -58 0.835945169707 K -59 0.805201047925 R -60 0.774069242191 G -61 0.779991963003 R -62 0.816221554456 T -63 0.871270427621 F -64 0.884890511183 R -65 0.87866864478 V -66 0.848720396525 W -67 0.815360281922 Y -68 0.794248339891 K -69 0.769839764834 G -70 0.776958818076 K -71 0.781127431453 I -72 0.824342066095 M -73 0.836623599392 R -74 0.853218086554 I -75 0.850063120302 K -76 0.860773445314 G -77 0.846490534181 D -78 0.793416846175 L -85 0.819502065537 D -87 0.64577470081 I -88 0.615963809216 K -89 0.604456477988 R -90 0.678203879743 G -91 0.721635055218 L -92 0.815443965432 M -93 0.840486930631 M -94 0.850636854182 L -95 0.72940642965 K -96 0.529934479498 R -97 0.40624702273 A -98 0.340716320213 K -99 0.299683248908 G -100 0.232183003776 V -101 0.170727676033 W -102 0.146243785774 I - -pH -5.80 diff --git a/train_model/shifts/5819.tab b/train_model/shifts/5819.tab deleted file mode 100644 index 73f64c4..0000000 --- a/train_model/shifts/5819.tab +++ /dev/null @@ -1,968 +0,0 @@ -REMARK 15 A HN 8.390 157.910 24.704 -REMARK 15 A HA 4.389 157.910 24.704 -REMARK 15 A C 178.400 157.910 24.704 -REMARK 15 A CA 52.790 157.910 24.704 -REMARK 15 A CB 19.290 157.910 24.704 -REMARK 15 A N 124.500 157.910 24.704 -REMARK 16 G HN 8.410 157.910 24.704 -REMARK 16 G HA2 3.960 157.910 24.704 -REMARK 16 G HA3 3.960 157.910 24.704 -REMARK 16 G C 174.000 157.910 24.704 -REMARK 16 G CA 45.190 157.910 24.704 -REMARK 16 G N 108.100 157.910 24.704 -REMARK 17 K HN 8.180 96.840 24.704 -REMARK 17 K HA 4.439 96.840 24.704 -REMARK 17 K C 176.300 96.840 24.704 -REMARK 17 K CA 56.190 96.840 24.704 -REMARK 17 K CB 33.190 96.840 24.704 -REMARK 17 K CG 22.800 96.840 24.704 -REMARK 17 K N 120.700 96.840 24.704 -REMARK 18 L HN 8.240 86.357 24.704 -REMARK 18 L HA 4.499 86.357 24.704 -REMARK 18 L C 176.800 86.357 24.704 -REMARK 18 L CA 55.190 86.357 24.704 -REMARK 18 L CB 42.590 86.357 24.704 -REMARK 18 L CG 26.800 86.357 24.704 -REMARK 18 L N 123.500 86.357 24.704 -REMARK 19 E HN 8.700 66.777 24.704 -REMARK 19 E HA 4.499 66.777 24.704 -REMARK 19 E C 174.900 66.777 24.704 -REMARK 19 E CA 56.690 66.777 24.704 -REMARK 19 E CB 30.790 66.777 24.704 -REMARK 19 E CG 36.200 66.777 24.704 -REMARK 19 E N 124.000 66.777 24.704 -REMARK 20 R HN 8.240 56.087 24.704 -REMARK 20 R HA 5.059 56.087 24.704 -REMARK 20 R C 175.700 56.087 24.704 -REMARK 20 R CA 54.990 56.087 24.704 -REMARK 20 R CB 32.690 56.087 24.704 -REMARK 20 R CG 27.400 56.087 24.704 -REMARK 20 R N 122.900 56.087 24.704 -REMARK 22 D HN 8.330 41.850 24.704 -REMARK 22 D HA 5.069 41.850 24.704 -REMARK 22 D C 176.000 41.850 24.704 -REMARK 22 D CA 50.490 41.850 24.704 -REMARK 22 D CB 41.590 41.850 24.704 -REMARK 22 D N 123.200 41.850 24.704 -REMARK 35 P HA 4.389 43.570 24.704 -REMARK 35 P C 177.400 43.570 24.704 -REMARK 35 P CA 64.490 43.570 24.704 -REMARK 35 P CB 32.190 43.570 24.704 -REMARK 35 P CG 26.700 43.570 24.704 -REMARK 136 E HN 8.400 49.163 24.704 -REMARK 136 E HA 4.019 49.163 24.704 -REMARK 136 E C 172.200 49.163 24.704 -REMARK 136 E CA 58.790 49.163 24.704 -REMARK 136 E CB 30.690 49.163 24.704 -REMARK 136 E N 126.900 49.163 24.704 -REMARK 15 A HN 8.610 157.910 24.704 -REMARK 15 A C 178.400 157.910 24.704 -REMARK 15 A CA 52.790 157.910 24.704 -REMARK 15 A CB 19.290 157.910 24.704 -REMARK 15 A N 124.100 157.910 24.704 - -DATA SEQUENCE MAYTLATHTA GVIPAGKLER VDPTTVRQEG PWADPAQAVV QTGPNQYTVY -DATA SEQUENCE VLAFAFGYQP NPIEVPQGAE IVFKITSPDV IHGFHVEGTN INVEVLPGEV -DATA SEQUENCE STVRYTFKRP GEYRIICNQY CGLGHQNMFG TIVVKE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 Y HA 4.759 - 3 Y C 175.500 - 3 Y CA 57.890 - 3 Y CB 38.790 - 4 T HN 8.130 - 4 T HA 4.389 - 4 T C 173.600 - 4 T CA 61.290 - 4 T CB 70.090 - 4 T N 118.100 - 5 L HN 8.190 - 5 L HA 4.359 - 5 L C 177.000 - 5 L CA 55.190 - 5 L CB 42.490 - 5 L CG 27.190 - 5 L N 125.100 - 6 A HN 8.340 - 6 A HA 4.439 - 6 A C 177.700 - 6 A CA 52.490 - 6 A CB 19.290 - 6 A N 125.300 - 7 T HN 8.040 - 7 T HA 4.359 - 7 T C 174.400 - 7 T CA 61.890 - 7 T CB 69.690 - 7 T N 112.700 - 8 H HN 8.370 - 8 H HA 4.839 - 8 H C 175.200 - 8 H CA 56.190 - 8 H CB 30.490 - 8 H CG 133.190 - 8 H N 121.400 - 9 T HN 8.140 - 9 T HA 4.389 - 9 T C 174.400 - 9 T CA 61.790 - 9 T CB 70.090 - 9 T N 116.000 - 10 A HN 8.370 - 10 A HA 4.419 - 10 A C 178.000 - 10 A CA 52.790 - 10 A CB 19.290 - 10 A N 126.700 - 11 G HN 8.360 - 11 G HA2 3.960 - 11 G HA3 3.960 - 11 G C 173.700 - 11 G CA 45.190 - 11 G N 108.300 - 12 V HN 7.950 - 12 V HA 4.199 - 12 V C 176.000 - 12 V CA 62.090 - 12 V CB 32.690 - 12 V N 119.600 - 13 I HN 8.340 - 13 I HA 4.559 - 13 I C 174.500 - 13 I CA 58.390 - 13 I CB 38.490 - 13 I N 127.100 - 14 P HA 4.469 - 14 P C 176.500 - 14 P CA 63.190 - 14 P CB 32.190 - 14 P CG 27.390 - 21 V HN 8.080 - 21 V HA 4.469 - 21 V C 173.300 - 21 V CA 59.590 - 21 V CB 34.890 - 21 V N 117.600 - 23 P HA 4.419 - 23 P C 177.700 - 23 P CA 64.690 - 23 P CB 31.990 - 23 P CG 26.890 - 24 T HN 8.460 - 24 T HA 4.359 - 24 T C 176.700 - 24 T CA 64.190 - 24 T CB 69.290 - 24 T N 108.600 - 25 T HN 7.470 - 25 T HA 4.839 - 25 T C 177.100 - 25 T CA 61.490 - 25 T CB 70.290 - 25 T N 108.500 - 26 V HN 7.140 - 26 V HA 4.279 - 26 V C 175.600 - 26 V CA 64.490 - 26 V CB 31.790 - 26 V N 121.700 - 27 R HN 8.240 - 27 R HA 4.339 - 27 R C 175.900 - 27 R CA 57.090 - 27 R CB 30.290 - 27 R CG 29.090 - 27 R N 115.400 - 28 Q HN 7.800 - 28 Q HA 4.499 - 28 Q C 175.500 - 28 Q CA 57.090 - 28 Q CB 31.290 - 28 Q CG 34.190 - 28 Q N 116.400 - 29 E HN 8.100 - 29 E HA 4.659 - 29 E C 175.100 - 29 E CA 55.190 - 29 E CB 32.690 - 29 E CG 35.390 - 29 E N 118.200 - 30 G HN 8.970 - 30 G C 174.100 - 30 G CA 44.490 - 30 G N 113.200 - 31 P HA 3.779 - 31 P C 176.600 - 31 P CA 64.690 - 31 P CB 30.290 - 31 P CG 26.890 - 32 W HN 8.770 - 32 W HA 4.419 - 32 W C 174.800 - 32 W CA 60.590 - 32 W CB 29.590 - 32 W N 117.300 - 33 A HN 7.240 - 33 A HA 4.049 - 33 A C 177.500 - 33 A CA 54.690 - 33 A CB 18.590 - 33 A N 120.100 - 34 D HN 7.720 - 34 D HA 5.299 - 34 D C 176.900 - 34 D CA 49.690 - 34 D CB 41.790 - 34 D N 114.600 - 36 A HN 8.190 - 36 A HA 4.419 - 36 A C 179.100 - 36 A CA 53.690 - 36 A CB 18.590 - 36 A N 119.500 - 37 Q HN 7.750 - 37 Q HA 4.789 - 37 Q C 175.300 - 37 Q CA 53.990 - 37 Q CB 29.090 - 37 Q CG 33.690 - 37 Q N 116.900 - 38 A HN 7.040 - 38 A HA 4.469 - 38 A C 176.300 - 38 A CA 55.690 - 38 A CB 21.290 - 38 A N 121.500 - 39 V HN 7.900 - 39 V HA 4.819 - 39 V C 176.200 - 39 V CA 61.790 - 39 V CB 31.990 - 39 V N 113.800 - 40 V HN 9.590 - 40 V HA 4.499 - 40 V C 175.100 - 40 V CA 60.790 - 40 V CB 35.390 - 40 V N 129.100 - 41 Q HN 9.190 - 41 Q HA 4.259 - 41 Q C 176.300 - 41 Q CA 56.890 - 41 Q CB 27.390 - 41 Q CG 33.190 - 41 Q N 128.700 - 42 T HN 8.290 - 42 T HA 4.499 - 42 T C 174.100 - 42 T CA 61.790 - 42 T CB 68.890 - 42 T N 119.200 - 43 G HN 8.020 - 43 G C 170.500 - 43 G CA 45.190 - 43 G N 111.100 - 45 N HA 4.939 - 45 N C 173.200 - 45 N CA 52.090 - 45 N CB 39.790 - 46 Q HN 6.970 - 46 Q HA 5.669 - 46 Q C 173.200 - 46 Q CA 54.590 - 46 Q CB 33.990 - 46 Q CG 35.190 - 46 Q N 118.600 - 47 Y HN 8.910 - 47 Y HA 5.189 - 47 Y C 174.300 - 47 Y CA 56.390 - 47 Y CB 40.990 - 47 Y N 124.600 - 48 T HN 9.630 - 48 T HA 5.209 - 48 T C 172.200 - 48 T CA 61.490 - 48 T CB 69.790 - 48 T N 121.300 - 49 V HN 8.760 - 49 V HA 5.209 - 49 V C 174.600 - 49 V CA 59.590 - 49 V CB 34.190 - 49 V N 125.700 - 50 Y HN 9.150 - 50 Y HA 4.739 - 50 Y C 174.700 - 50 Y CA 58.590 - 50 Y CB 37.090 - 50 Y N 129.700 - 51 V HN 8.740 - 51 V HA 5.509 - 51 V C 175.700 - 51 V CA 60.090 - 51 V CB 34.890 - 51 V N 123.900 - 52 L HN 9.680 - 52 L HA 5.269 - 52 L C 175.000 - 52 L CA 52.790 - 52 L CB 46.190 - 52 L CG 27.390 - 52 L N 128.700 - 53 A HN 8.750 - 53 A HA 4.679 - 53 A C 172.700 - 53 A CA 50.090 - 53 A CB 20.990 - 53 A N 130.700 - 54 F HN 7.530 - 54 F HA 5.289 - 54 F C 172.100 - 54 F CA 53.990 - 54 F CB 42.690 - 54 F N 116.700 - 55 A HN 10.520 - 55 A HA 3.749 - 55 A C 177.800 - 55 A CA 46.390 - 55 A CB 15.390 - 55 A N 125.200 - 56 F HN 7.990 - 56 F HA 5.509 - 56 F C 173.500 - 56 F CA 59.090 - 56 F CB 40.490 - 56 F N 129.900 - 57 G HN 8.400 - 57 G HA2 3.450 - 57 G HA3 3.450 - 57 G C 177.700 - 57 G CA 45.390 - 57 G N 112.500 - 58 Y HN 8.170 - 58 Y HA 5.449 - 58 Y C 175.200 - 58 Y CA 56.190 - 58 Y CB 41.990 - 58 Y N 112.300 - 59 Q HN 9.190 - 59 Q C 173.000 - 59 Q CA 52.090 - 59 Q CB 33.990 - 59 Q N 121.100 - 60 P HA 4.839 - 60 P C 174.300 - 60 P CA 62.790 - 60 P CB 34.890 - 60 P CG 25.690 - 61 N HN 8.240 - 61 N HA 5.189 - 61 N C 173.400 - 61 N CA 50.990 - 61 N CB 40.690 - 61 N N 113.000 - 62 P HA 5.349 - 62 P C 176.500 - 62 P CA 63.490 - 62 P CB 34.890 - 62 P CG 24.690 - 63 I HN 8.360 - 63 I HA 4.149 - 63 I C 174.200 - 63 I CA 61.490 - 63 I CB 39.790 - 63 I N 120.000 - 64 E HN 8.480 - 64 E HA 5.559 - 64 E C 175.700 - 64 E CA 54.990 - 64 E CB 31.490 - 64 E CG 36.890 - 64 E N 128.900 - 65 V HN 8.500 - 65 V C 172.400 - 65 V CA 56.790 - 65 V CB 34.290 - 65 V N 115.200 - 66 P HA 4.759 - 66 P C 177.400 - 66 P CA 61.490 - 66 P CB 32.190 - 66 P CG 27.390 - 67 Q HN 8.510 - 67 Q HA 3.989 - 67 Q C 176.700 - 67 Q CA 56.890 - 67 Q CB 28.090 - 67 Q CG 32.490 - 67 Q N 121.500 - 68 G HN 8.740 - 68 G HA2 4.140 - 68 G HA3 3.370 - 68 G C 172.700 - 68 G CA 46.390 - 68 G N 112.100 - 69 A HN 7.010 - 69 A HA 4.659 - 69 A C 176.600 - 69 A CA 50.790 - 69 A CB 20.990 - 69 A N 122.300 - 70 E HN 8.280 - 70 E HA 4.419 - 70 E C 173.900 - 70 E CA 57.090 - 70 E CB 30.490 - 70 E CG 37.090 - 70 E N 123.000 - 71 I HN 9.140 - 71 I HA 4.919 - 71 I C 175.200 - 71 I CA 57.390 - 71 I CB 35.890 - 71 I N 130.400 - 72 V HN 9.030 - 72 V HA 4.469 - 72 V C 175.500 - 72 V CA 60.790 - 72 V CB 31.490 - 72 V N 127.300 - 73 F HN 9.520 - 73 F HA 5.109 - 73 F C 175.500 - 73 F CA 57.590 - 73 F CB 40.090 - 73 F N 124.800 - 74 K HN 8.990 - 74 K HA 5.209 - 74 K C 175.900 - 74 K CA 54.490 - 74 K CB 33.190 - 74 K CG 24.390 - 74 K N 122.800 - 75 I HN 9.420 - 75 I HA 5.959 - 75 I C 175.700 - 75 I CA 59.790 - 75 I CB 41.790 - 75 I N 125.200 - 76 T HN 8.180 - 76 T HA 4.679 - 76 T C 170.800 - 76 T CA 61.290 - 76 T CB 70.590 - 76 T N 119.100 - 77 S HN 7.170 - 77 S HA 6.529 - 77 S C 174.700 - 77 S CA 51.390 - 77 S CB 66.790 - 77 S N 115.300 - 78 P HA 4.949 - 78 P C 174.600 - 78 P CA 62.490 - 78 P CB 32.690 - 78 P CG 25.890 - 79 D HN 8.800 - 79 D HA 4.869 - 79 D C 174.100 - 79 D CA 55.390 - 79 D CB 42.290 - 79 D N 120.800 - 80 V HN 11.630 - 80 V HA 4.679 - 80 V C 174.600 - 80 V CA 59.090 - 80 V CB 34.690 - 80 V N 122.300 - 81 I HN 7.340 - 81 I HA 4.659 - 81 I C 175.000 - 81 I CA 62.490 - 81 I CB 38.290 - 81 I N 120.000 - 82 H HN 8.320 - 82 H HA 5.289 - 82 H C 174.900 - 82 H CA 54.290 - 82 H CB 37.890 - 82 H CG 135.690 - 82 H N 121.400 - 83 G HN 10.200 - 83 G HA2 5.310 - 83 G HA3 4.220 - 83 G C 172.300 - 83 G CA 43.690 - 83 G N 110.300 - 84 F HN 8.790 - 84 F HA 4.389 - 84 F C 171.700 - 84 F CA 58.390 - 84 F CB 40.490 - 84 F N 123.000 - 85 H HN 7.530 - 85 H HA 5.529 - 85 H C 173.100 - 85 H CA 52.990 - 85 H CB 29.590 - 85 H CG 129.990 - 85 H N 125.100 - 86 V HN 6.590 - 86 V HA 4.419 - 86 V C 175.600 - 86 V CA 60.290 - 86 V CB 30.290 - 86 V N 124.900 - 87 E HN 8.930 - 87 E HA 3.969 - 87 E C 177.300 - 87 E CA 58.390 - 87 E CB 30.290 - 87 E CG 36.890 - 87 E N 130.700 - 88 G HN 9.020 - 88 G HA2 4.380 - 88 G HA3 3.820 - 88 G C 174.200 - 88 G CA 45.190 - 88 G N 110.900 - 89 T HN 7.860 - 89 T HA 4.579 - 89 T C 173.400 - 89 T CA 60.090 - 89 T CB 72.890 - 89 T N 109.300 - 90 N HN 7.770 - 90 N HA 4.999 - 90 N C 175.700 - 90 N CA 52.090 - 90 N CB 37.890 - 90 N N 115.500 - 91 I HN 8.580 - 91 I HA 3.859 - 91 I C 176.500 - 91 I CA 62.790 - 91 I CB 37.890 - 91 I N 121.300 - 92 N HN 9.130 - 92 N HA 5.239 - 92 N C 173.100 - 92 N CA 54.190 - 92 N CB 39.290 - 92 N N 131.300 - 93 V HN 8.380 - 93 V HA 4.819 - 93 V C 174.300 - 93 V CA 60.290 - 93 V CB 35.890 - 93 V N 120.800 - 94 E HN 8.670 - 94 E HA 4.679 - 94 E C 174.700 - 94 E CA 56.390 - 94 E CB 30.990 - 94 E CG 36.390 - 94 E N 126.500 - 95 V HN 9.190 - 95 V HA 4.099 - 95 V C 172.900 - 95 V CA 61.790 - 95 V CB 32.690 - 95 V N 125.700 - 96 L HN 9.260 - 96 L C 175.100 - 96 L CA 52.090 - 96 L CB 42.290 - 96 L N 128.200 - 97 P HA 4.819 - 97 P C 178.600 - 97 P CA 62.490 - 97 P CB 31.490 - 97 P CG 27.590 - 98 G HN 9.170 - 98 G HA2 4.270 - 98 G HA3 4.060 - 98 G C 173.400 - 98 G CA 45.190 - 98 G N 112.500 - 99 E HN 7.880 - 99 E HA 5.209 - 99 E C 176.700 - 99 E CA 54.190 - 99 E CB 33.190 - 99 E CG 36.090 - 99 E N 117.900 - 100 V HN 8.860 - 100 V HA 4.629 - 100 V C 176.900 - 100 V CA 61.790 - 100 V CB 33.490 - 100 V N 126.200 - 101 S HN 9.770 - 101 S HA 5.079 - 101 S C 173.000 - 101 S CA 57.890 - 101 S CB 64.190 - 101 S N 127.200 - 102 T HN 8.920 - 102 T HA 5.829 - 102 T C 174.400 - 102 T CA 61.790 - 102 T CB 70.290 - 102 T N 121.600 - 103 V HN 8.810 - 103 V HA 4.629 - 103 V C 172.700 - 103 V CA 60.590 - 103 V CB 35.690 - 103 V N 126.000 - 104 R HN 8.620 - 104 R HA 6.009 - 104 R C 175.800 - 104 R CA 54.190 - 104 R CB 32.690 - 104 R CG 28.290 - 104 R N 126.000 - 105 Y HN 9.660 - 105 Y HA 4.439 - 105 Y C 172.700 - 105 Y CA 59.590 - 105 Y CB 44.690 - 105 Y N 125.900 - 106 T HN 6.800 - 106 T HA 4.789 - 106 T C 172.800 - 106 T CA 61.290 - 106 T CB 70.090 - 106 T N 120.900 - 107 F HN 8.990 - 107 F HA 4.519 - 107 F C 176.100 - 107 F CA 58.090 - 107 F CB 40.090 - 107 F N 126.000 - 108 K HN 8.620 - 108 K HA 4.499 - 108 K C 175.900 - 108 K CA 56.690 - 108 K CB 33.190 - 108 K CG 25.190 - 108 K N 122.800 - 109 R HN 7.840 - 109 R HA 5.109 - 109 R C 174.200 - 109 R CA 52.590 - 109 R CB 31.790 - 109 R N 117.900 - 110 P HA 4.499 - 110 P C 175.200 - 110 P CA 62.490 - 110 P CB 32.690 - 110 P CG 27.390 - 111 G HN 8.700 - 111 G HA2 4.380 - 111 G HA3 3.770 - 111 G C 171.400 - 111 G CA 44.190 - 111 G N 108.200 - 112 E HN 8.160 - 112 E HA 5.269 - 112 E C 176.200 - 112 E CA 55.390 - 112 E CB 31.790 - 112 E CG 37.090 - 112 E N 118.700 - 113 Y HN 9.720 - 113 Y HA 4.739 - 113 Y C 174.400 - 113 Y CA 56.390 - 113 Y CB 40.290 - 113 Y N 125.100 - 114 R HN 8.890 - 114 R HA 4.759 - 114 R C 174.400 - 114 R CA 56.390 - 114 R CB 31.990 - 114 R CG 27.490 - 114 R N 124.800 - 115 I HN 8.300 - 115 I HA 4.279 - 115 I C 175.500 - 115 I CA 59.590 - 115 I CB 40.090 - 115 I N 125.100 - 116 I HN 9.010 - 116 I HA 4.949 - 116 I C 173.700 - 116 I CA 59.290 - 116 I CB 42.690 - 116 I N 122.500 - 117 C HN 7.290 - 117 C HA 4.499 - 117 C C 176.300 - 117 C CA 60.090 - 117 C CB 32.490 - 117 C N 124.800 - 118 N HN 7.390 - 118 N HA 5.269 - 118 N C 174.700 - 118 N CA 51.290 - 118 N CB 37.590 - 118 N N 125.300 - 119 Q HN 8.590 - 119 Q HA 4.569 - 119 Q C 172.600 - 119 Q CA 53.690 - 119 Q CB 29.590 - 119 Q CG 31.290 - 119 Q N 120.900 - 120 Y HN 8.330 - 120 Y HA 2.579 - 120 Y C 178.200 - 120 Y CA 61.990 - 120 Y CB 37.090 - 120 Y N 123.200 - 121 C HN 8.140 - 121 C HA 4.629 - 121 C C 174.400 - 121 C CA 56.690 - 121 C CB 34.690 - 121 C N 128.100 - 122 G HN 5.750 - 122 G HA2 4.860 - 122 G HA3 3.560 - 122 G C 174.000 - 122 G CA 43.190 - 122 G N 107.400 - 123 L HN 8.620 - 123 L HA 4.149 - 123 L C 178.200 - 123 L CA 57.890 - 123 L CB 41.790 - 123 L CG 27.090 - 123 L N 117.400 - 124 G HN 5.530 - 124 G HA2 3.780 - 124 G HA3 1.800 - 124 G C 174.200 - 124 G CA 44.690 - 124 G N 104.900 - 125 H HN 7.520 - 125 H HA 4.389 - 125 H C 178.000 - 125 H CA 60.290 - 125 H CB 32.190 - 125 H CG 136.690 - 125 H N 121.800 - 126 Q HN 8.720 - 126 Q HA 3.939 - 126 Q C 175.300 - 126 Q CA 57.890 - 126 Q CB 28.090 - 126 Q CG 33.690 - 126 Q N 115.300 - 127 N HN 7.470 - 127 N HA 5.029 - 127 N C 173.500 - 127 N CA 51.990 - 127 N CB 39.590 - 127 N CG 177.790 - 127 N N 115.200 - 128 M HN 7.440 - 128 M HA 4.179 - 128 M C 171.400 - 128 M CA 57.090 - 128 M CB 30.290 - 128 M CG 36.590 - 128 M N 122.300 - 129 F HN 7.510 - 129 F HA 5.979 - 129 F C 174.700 - 129 F CA 54.990 - 129 F CB 42.490 - 129 F N 123.600 - 130 G HN 9.350 - 130 G HA2 4.670 - 130 G HA3 3.660 - 130 G C 172.800 - 130 G CA 44.390 - 130 G N 109.800 - 131 T HN 8.080 - 131 T HA 5.239 - 131 T C 173.100 - 131 T CA 62.490 - 131 T CB 72.790 - 131 T N 115.500 - 132 I HN 9.190 - 132 I HA 4.919 - 132 I C 174.200 - 132 I CA 60.090 - 132 I CB 40.790 - 132 I N 126.900 - 133 V HN 9.630 - 133 V HA 4.499 - 133 V C 174.000 - 133 V CA 61.790 - 133 V CB 33.490 - 133 V N 129.400 - 134 V HN 9.080 - 134 V HA 4.819 - 134 V C 177.200 - 134 V CA 60.590 - 134 V CB 31.490 - 134 V N 128.200 - 135 K HN 8.890 - 135 K HA 4.429 - 135 K C 175.300 - 135 K CA 55.390 - 135 K CB 33.690 - 135 K CG 24.390 - 135 K N 129.500 - 12 V HN 7.890 - 12 V HA 4.199 - 12 V C 174.800 - 12 V CA 62.390 - 12 V CB 32.690 - 12 V N 119.700 - 13 I HN 7.970 - 13 I C 174.800 - 13 I CA 57.690 - 13 I CB 40.690 - 13 I N 123.600 - 14 P HA 4.789 - 14 P C 175.700 - 14 P CA 62.990 - 14 P CB 34.390 - 14 P CG 24.890 - -S2 -3 0.332642779298 Y -4 0.366321384533 T -5 0.345036589343 L -6 0.348477347198 A -7 0.329844302709 T -8 0.350472450997 H -9 0.301455120302 T -10 0.265234663669 A -11 0.32230900865 G -12 0.444853878919 V -13 0.61849805274 I -14 0.655464812201 P -21 0.852479410999 V -23 0.781480602888 P -24 0.785362586072 T -25 0.798115811113 T -26 0.784969841051 V -27 0.764231844988 R -28 0.772214826145 Q -29 0.801014261721 E -30 0.838200946278 G -31 0.84687204621 P -32 0.859743663901 W -33 0.863592092717 A -34 0.870485173393 D -36 0.84299638066 A -37 0.836965711553 Q -38 0.848294238676 A -39 0.841231415652 V -40 0.818165614514 V -41 0.76340257224 Q -42 0.742659243788 T -43 0.749225931652 G -45 0.860363115498 N -46 0.901689945545 Q -47 0.910619337741 Y -48 0.909885242794 T -49 0.906290231122 V -50 0.904575023901 Y -51 0.914939078155 V -52 0.923925640399 L -53 0.932959677639 A -54 0.933441150887 F -55 0.925137565538 A -56 0.911436984681 F -57 0.894304383613 G -58 0.886373715967 Y -59 0.869663115763 Q -60 0.854007215754 P -61 0.816737688488 N -62 0.811657013495 P -63 0.82190123577 I -64 0.858940437855 E -65 0.864003594587 V -66 0.826081075912 P -67 0.798114332349 Q -68 0.791085647578 G -69 0.829114574634 A -70 0.855753852521 E -71 0.873835511369 I -72 0.859940482113 V -73 0.86793971649 F -74 0.87914423876 K -75 0.913685798877 I -76 0.922344842042 T -77 0.927236351412 S -78 0.911760411905 P -79 0.900836414963 D -80 0.892283895225 V -81 0.888106157565 I -82 0.886185955452 H -83 0.887989781103 G -84 0.886832694032 F -85 0.885528777479 H -86 0.856923740407 V -87 0.829222186774 E -88 0.794230433802 G -89 0.78212932856 T -90 0.789347028355 N -91 0.817390596725 I -92 0.846238514151 N -93 0.855205582563 V -94 0.826112565074 E -95 0.807943026859 V -96 0.784670799183 L -97 0.798378218832 P -98 0.799671098908 G -99 0.829970024615 E -100 0.84974893439 V -101 0.881578143639 S -102 0.899387832405 T -103 0.911576473641 V -104 0.910629755234 R -105 0.881714677317 Y -106 0.815931415096 T -107 0.752655483103 F -108 0.731903796823 K -109 0.759461916192 R -110 0.795775743411 P -111 0.818066016614 G -112 0.821781690276 E -113 0.82612927306 Y -114 0.836135979253 R -115 0.847361166838 I -116 0.867797073165 I -117 0.867325080372 C -118 0.883722233976 N -119 0.894235325439 Q -120 0.913722173888 Y -121 0.896326986664 C -122 0.889665150827 G -123 0.889156301365 L -124 0.905798465741 G -125 0.906484378034 H -126 0.891720385442 Q -127 0.889555291928 N -128 0.892062614924 M -129 0.900069582924 F -130 0.888135235536 G -131 0.882987041098 T -132 0.88174667698 I -133 0.876266871319 V -134 0.863292701308 V -135 0.851495392279 K - -pH -5.00 diff --git a/train_model/shifts/5821.tab b/train_model/shifts/5821.tab deleted file mode 100644 index bc9a0e8..0000000 --- a/train_model/shifts/5821.tab +++ /dev/null @@ -1,789 +0,0 @@ -REMARK 35 S C 175.546 19.893 11.063 -REMARK 35 S CA 59.480 19.893 11.063 -REMARK 35 S CB 61.270 19.893 11.063 -REMARK 35 S HA 4.256 19.893 11.063 -REMARK 36 R C 176.456 21.203 11.063 -REMARK 36 R CA 54.880 21.203 11.063 -REMARK 36 R CB 31.090 21.203 11.063 -REMARK 36 R CG 27.630 21.203 11.063 -REMARK 36 R HN 8.290 21.203 11.063 -REMARK 36 R HA 4.456 21.203 11.063 -REMARK 36 R N 120.230 21.203 11.063 -REMARK 110 E C 174.766 18.513 11.063 -REMARK 110 E CA 56.210 18.513 11.063 -REMARK 110 E CB 31.840 18.513 11.063 -REMARK 110 E CG 36.790 18.513 11.063 -REMARK 110 E HN 7.840 18.513 11.063 -REMARK 110 E HA 4.266 18.513 11.063 -REMARK 110 E N 124.950 18.513 11.063 - -DATA SEQUENCE QSKVVPIASL TPYQSKWTIc ARVTNKSQIR TWSNSRGEGK LFSLELVDES -DATA SEQUENCE GEIRATAFNE QVDKFFPLIE VNKVYYFSKG TLKIANKQFT AVKNDYEMTF -DATA SEQUENCE NNETSVMPcE D -DATA SEQUENCE NNETSVMPcE D - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 Q CA 57.725 - 1 Q CB 29.930 - 2 S C 174.926 - 2 S CA 59.595 - 2 S CB 64.620 - 2 S HN 7.900 - 2 S N 116.250 - 3 K C 176.176 - 3 K CA 55.945 - 3 K CB 33.390 - 3 K CG 25.750 - 3 K HN 8.020 - 3 K HA 4.282 - 3 K N 123.480 - 4 V C 175.466 - 4 V CA 61.135 - 4 V CB 33.710 - 4 V HN 7.720 - 4 V HA 4.402 - 4 V N 121.680 - 5 V CA 59.165 - 5 V CB 33.240 - 5 V HN 8.830 - 5 V HA 4.452 - 5 V N 122.710 - 6 P C 179.386 - 6 P CA 63.375 - 6 P CB 32.230 - 6 P CG 29.020 - 6 P HA 4.492 - 7 I C 178.326 - 7 I CA 64.575 - 7 I CB 37.990 - 7 I HA 3.222 - 7 I HN 10.700 - 7 I N 130.860 - 8 A C 178.336 - 8 A CA 53.125 - 8 A CB 20.860 - 8 A HN 8.720 - 8 A HA 4.192 - 8 A N 120.260 - 9 S C 174.596 - 9 S CA 57.845 - 9 S CB 63.050 - 9 S HN 7.770 - 9 S HA 4.522 - 9 S N 113.080 - 10 L C 176.786 - 10 L CA 54.705 - 10 L CB 41.860 - 10 L CG 27.610 - 10 L HN 7.250 - 10 L HA 3.992 - 10 L N 122.920 - 11 T CA 59.625 - 11 T CB 70.740 - 11 T HN 7.280 - 11 T HA 4.162 - 11 T N 111.940 - 12 P C 176.036 - 12 P CA 62.495 - 12 P CB 32.470 - 12 P CG 28.930 - 12 P HA 4.262 - 13 Y C 175.616 - 13 Y CA 56.685 - 13 Y CB 37.950 - 13 Y HN 7.140 - 13 Y HA 4.582 - 13 Y N 115.140 - 14 Q CA 56.815 - 14 Q CB 30.900 - 14 Q CG 34.180 - 14 Q HN 7.080 - 14 Q HA 4.682 - 14 Q N 120.350 - 16 K C 174.626 - 16 K CA 56.195 - 16 K CB 32.290 - 16 K CG 26.040 - 16 K HN 7.990 - 16 K HA 4.442 - 16 K N 122.780 - 17 W C 175.626 - 17 W CA 54.805 - 17 W CB 32.010 - 17 W HN 6.860 - 17 W HA 4.872 - 17 W N 119.000 - 18 T C 173.126 - 18 T CA 61.505 - 18 T CB 69.440 - 18 T HN 7.630 - 18 T HA 5.432 - 18 T N 117.490 - 19 I C 174.926 - 19 I CA 58.565 - 19 I CB 41.190 - 19 I HN 8.920 - 19 I HA 5.442 - 19 I N 118.600 - 20 c C 173.286 - 20 c CA 57.335 - 20 c CB 37.970 - 20 c HN 9.190 - 20 c HA 5.682 - 20 c N 124.750 - 21 A C 174.996 - 21 A CA 50.355 - 21 A CB 26.130 - 21 A HN 9.390 - 21 A HA 5.272 - 21 A N 128.040 - 22 R C 176.126 - 22 R CA 54.395 - 22 R CB 32.730 - 22 R CG 26.360 - 22 R HN 9.140 - 22 R HA 5.132 - 22 R N 124.170 - 23 V C 174.786 - 23 V CA 60.435 - 23 V CB 32.510 - 23 V HN 8.380 - 23 V HA 4.822 - 23 V N 126.790 - 24 T C 175.736 - 24 T CA 61.265 - 24 T CB 66.640 - 24 T HN 8.970 - 24 T HA 4.662 - 24 T N 121.630 - 25 N C 172.406 - 25 N CA 53.655 - 25 N CB 42.040 - 25 N HN 7.440 - 25 N HA 4.772 - 25 N N 118.500 - 26 K C 174.926 - 26 K CA 54.835 - 26 K CB 37.010 - 26 K CG 26.070 - 26 K HN 8.140 - 26 K HA 5.122 - 26 K N 125.320 - 27 S C 174.136 - 27 S CA 60.565 - 27 S CB 66.990 - 27 S HN 9.290 - 27 S HA 4.732 - 27 S N 125.410 - 28 Q C 177.546 - 28 Q CA 54.625 - 28 Q CB 30.770 - 28 Q CG 34.810 - 28 Q HN 8.130 - 28 Q HA 4.712 - 28 Q N 115.510 - 29 I C 176.856 - 29 I CA 61.665 - 29 I CB 38.530 - 29 I HN 8.410 - 29 I HA 4.392 - 29 I N 124.150 - 30 R C 175.396 - 30 R CA 53.805 - 30 R CB 33.320 - 30 R CG 28.060 - 30 R HN 9.140 - 30 R HA 4.992 - 30 R N 130.610 - 31 T C 174.316 - 31 T CA 59.415 - 31 T CB 68.710 - 31 T HN 8.280 - 31 T HA 5.252 - 31 T N 114.060 - 32 W C 174.236 - 32 W CA 55.495 - 32 W CB 32.740 - 32 W HN 8.100 - 32 W HA 5.132 - 32 W N 120.950 - 33 S C 173.526 - 33 S CA 56.985 - 33 S CB 62.040 - 33 S HN 8.330 - 33 S HA 4.932 - 33 S N 114.810 - 34 N CA 53.535 - 34 N CB 39.810 - 34 N HN 8.910 - 34 N HA 4.872 - 34 N N 123.750 - 37 G C 170.936 - 37 G CA 43.925 - 37 G HN 7.710 - 37 G HA2 3.680 - 37 G HA3 3.680 - 37 G N 109.480 - 38 E C 175.546 - 38 E CA 55.415 - 38 E CB 33.240 - 38 E CG 36.440 - 38 E HN 7.900 - 38 E HA 4.492 - 38 E N 118.600 - 39 G C 176.406 - 39 G CA 45.355 - 39 G HN 7.160 - 39 G HA2 3.790 - 39 G HA3 3.790 - 39 G N 109.700 - 40 K C 174.906 - 40 K CA 54.165 - 40 K CB 36.910 - 40 K CG 25.070 - 40 K HN 7.860 - 40 K HA 5.612 - 40 K N 117.440 - 41 L C 176.236 - 41 L CA 54.215 - 41 L CB 44.900 - 41 L CG 26.920 - 41 L HN 9.150 - 41 L HA 5.652 - 41 L N 119.240 - 42 F C 171.016 - 42 F CA 59.165 - 42 F CB 42.690 - 42 F HN 8.330 - 42 F HA 4.722 - 42 F N 115.810 - 43 S C 172.586 - 43 S CA 57.755 - 43 S CB 68.400 - 43 S HN 9.000 - 43 S HA 5.392 - 43 S N 115.830 - 44 L C 175.656 - 44 L CA 53.085 - 44 L CB 45.870 - 44 L CG 27.670 - 44 L HN 9.190 - 44 L HA 5.352 - 44 L N 121.020 - 45 E C 174.086 - 45 E CA 57.755 - 45 E CB 31.840 - 45 E CG 34.770 - 45 E HN 7.910 - 45 E HA 4.822 - 45 E N 120.600 - 46 L C 176.466 - 46 L CA 52.485 - 46 L CB 43.890 - 46 L CG 27.820 - 46 L HN 8.500 - 46 L HA 5.432 - 46 L N 123.840 - 47 V C 175.066 - 47 V CA 59.455 - 47 V CB 36.860 - 47 V HN 8.920 - 47 V HA 5.262 - 47 V N 118.600 - 48 D C 175.476 - 48 D CA 54.005 - 48 D CB 42.620 - 48 D HN 8.800 - 48 D HA 5.022 - 48 D N 127.460 - 49 E C 176.716 - 49 E CA 60.565 - 49 E CB 29.960 - 49 E CG 37.190 - 49 E HN 8.540 - 49 E HA 4.182 - 49 E N 116.240 - 50 S C 174.616 - 50 S CA 57.075 - 50 S CB 63.530 - 50 S HN 9.060 - 50 S HA 4.692 - 50 S N 117.070 - 51 G CA 45.505 - 51 G HN 7.540 - 51 G HA2 3.870 - 51 G HA3 3.870 - 51 G N 112.470 - 52 E C 174.736 - 52 E CA 54.945 - 52 E CB 35.120 - 52 E CG 35.830 - 52 E HN 7.990 - 52 E HA 4.162 - 52 E N 115.780 - 53 I C 176.816 - 53 I CA 60.385 - 53 I CB 41.880 - 53 I HN 8.800 - 53 I HA 4.502 - 53 I N 119.710 - 54 R C 175.086 - 54 R CA 56.345 - 54 R CB 32.310 - 54 R CG 27.980 - 54 R HN 8.880 - 54 R HA 4.812 - 54 R N 128.160 - 55 A C 176.016 - 55 A CA 49.095 - 55 A CB 24.940 - 55 A HN 8.770 - 55 A HA 5.712 - 55 A N 127.370 - 56 T C 171.526 - 56 T CA 60.555 - 56 T CB 68.730 - 56 T HN 7.890 - 56 T HA 4.662 - 56 T N 116.240 - 57 A C 173.816 - 57 A CA 49.505 - 57 A CB 23.740 - 57 A HN 7.850 - 57 A HA 4.612 - 57 A N 128.230 - 58 F C 177.046 - 58 F CA 55.975 - 58 F CB 42.760 - 58 F HN 9.150 - 58 F HA 5.492 - 58 F N 117.410 - 59 N C 176.636 - 59 N CA 55.455 - 59 N CB 37.910 - 59 N HN 9.180 - 59 N HA 4.312 - 59 N N 120.130 - 60 E C 179.396 - 60 E CA 59.405 - 60 E CB 29.500 - 60 E CG 36.980 - 60 E HN 9.510 - 60 E HA 4.362 - 60 E N 125.310 - 61 Q C 180.046 - 61 Q CA 61.035 - 61 Q CB 29.030 - 61 Q CG 34.150 - 61 Q HN 8.460 - 61 Q HA 4.492 - 61 Q N 116.870 - 62 V C 177.136 - 62 V CA 65.365 - 62 V CB 31.120 - 62 V HN 7.910 - 62 V HA 3.892 - 62 V N 123.030 - 63 D C 177.516 - 63 D CA 56.295 - 63 D CB 40.090 - 63 D HN 6.960 - 63 D HA 4.292 - 63 D N 117.160 - 64 K C 177.656 - 64 K CA 57.565 - 64 K CB 34.180 - 64 K CG 25.760 - 64 K HN 6.960 - 64 K HA 4.032 - 64 K N 115.020 - 65 F C 174.746 - 65 F CA 59.285 - 65 F CB 39.950 - 65 F HN 7.630 - 65 F HA 4.812 - 65 F N 111.130 - 66 F CA 66.195 - 66 F CB 36.990 - 66 F HN 8.900 - 66 F HA 4.782 - 66 F N 122.770 - 67 P C 177.266 - 67 P CA 62.035 - 67 P CB 33.070 - 67 P CG 28.810 - 67 P HA 4.472 - 68 L C 173.726 - 68 L CA 54.475 - 68 L CB 43.850 - 68 L CG 28.040 - 68 L HN 6.800 - 68 L HA 4.382 - 68 L N 115.750 - 69 I C 176.176 - 69 I CA 59.465 - 69 I CB 40.000 - 69 I HN 6.520 - 69 I HA 3.942 - 69 I N 116.120 - 70 E C 175.206 - 70 E CA 55.385 - 70 E CB 33.210 - 70 E CG 36.970 - 70 E HN 8.680 - 70 E HA 4.692 - 70 E N 128.790 - 71 V C 175.786 - 71 V CA 62.735 - 71 V CB 32.540 - 71 V HN 8.250 - 71 V HA 3.662 - 71 V N 121.290 - 72 N C 176.236 - 72 N CA 55.155 - 72 N CB 37.910 - 72 N HN 9.310 - 72 N HA 4.412 - 72 N N 119.470 - 73 K C 174.296 - 73 K CA 54.415 - 73 K CB 34.640 - 73 K CG 27.330 - 73 K HN 7.380 - 73 K HA 4.692 - 73 K N 119.410 - 74 V C 176.476 - 74 V CA 59.595 - 74 V CB 33.740 - 74 V HN 7.350 - 74 V HA 4.812 - 74 V N 119.240 - 75 Y C 176.246 - 75 Y CA 58.225 - 75 Y CB 42.150 - 75 Y HN 8.830 - 75 Y HA 4.872 - 75 Y N 124.600 - 76 Y C 177.266 - 76 Y CA 56.255 - 76 Y CB 39.640 - 76 Y HN 9.590 - 76 Y HA 5.862 - 76 Y N 120.090 - 77 F C 174.376 - 77 F CA 58.195 - 77 F CB 41.650 - 77 F HN 8.580 - 77 F HA 5.402 - 77 F N 120.320 - 78 S CA 55.925 - 78 S CB 63.400 - 78 S HN 8.150 - 78 S HA 4.952 - 78 S N 115.190 - 79 K C 177.186 - 79 K CA 57.505 - 79 K HA 3.222 - 80 G C 175.486 - 80 G CA 45.565 - 80 G HN 6.290 - 80 G HA2 3.500 - 80 G HA3 4.080 - 80 G N 105.100 - 81 T C 173.836 - 81 T CA 60.565 - 81 T CB 68.140 - 81 T HN 8.670 - 81 T HA 4.822 - 81 T N 116.730 - 82 L C 175.566 - 82 L CA 53.375 - 82 L CB 44.570 - 82 L CG 29.910 - 82 L HN 8.970 - 82 L HA 5.362 - 82 L N 128.800 - 83 K C 175.336 - 83 K CA 53.425 - 83 K CB 36.390 - 83 K CG 25.080 - 83 K HN 8.570 - 83 K HA 4.862 - 83 K N 118.920 - 84 I C 176.146 - 84 I CA 61.225 - 84 I CB 37.860 - 84 I HN 8.390 - 84 I HA 4.222 - 84 I N 122.560 - 85 A C 175.536 - 85 A CA 51.505 - 85 A CB 21.520 - 85 A HN 8.580 - 85 A HA 4.432 - 85 A N 131.150 - 86 N C 176.216 - 86 N CA 52.485 - 86 N CB 38.740 - 86 N HN 8.290 - 86 N HA 4.772 - 86 N N 120.230 - 87 K C 176.636 - 87 K CA 58.695 - 87 K CB 32.780 - 87 K CG 25.640 - 87 K HN 8.310 - 87 K HA 4.252 - 87 K N 124.060 - 88 Q C 176.396 - 88 Q CA 56.355 - 88 Q CB 30.080 - 88 Q CG 34.170 - 88 Q HN 8.010 - 88 Q HA 4.112 - 88 Q N 119.250 - 89 F C 175.626 - 89 F CA 58.695 - 89 F CB 39.810 - 89 F HN 7.810 - 89 F HA 4.782 - 89 F N 117.590 - 90 T C 172.866 - 90 T CA 58.965 - 90 T CB 67.060 - 90 T HN 7.410 - 90 T HA 4.502 - 90 T N 113.530 - 91 A C 177.736 - 91 A CA 51.865 - 91 A CB 20.920 - 91 A HN 8.190 - 91 A HA 4.442 - 91 A N 126.540 - 92 V C 173.846 - 92 V CA 61.275 - 92 V CB 33.070 - 92 V HN 7.790 - 92 V HA 4.042 - 92 V N 120.220 - 93 K C 174.946 - 93 K CA 57.285 - 93 K CB 32.310 - 93 K CG 25.350 - 93 K HN 9.060 - 93 K HA 4.322 - 93 K N 129.440 - 94 N C 174.486 - 94 N CA 54.005 - 94 N CB 39.880 - 94 N HN 7.390 - 94 N HA 4.572 - 94 N N 122.350 - 95 D C 177.136 - 95 D CA 57.285 - 95 D CB 41.210 - 95 D HN 8.400 - 95 D HA 4.462 - 95 D N 126.050 - 96 Y C 174.486 - 96 Y CA 55.195 - 96 Y CB 41.340 - 96 Y HN 9.000 - 96 Y HA 5.452 - 96 Y N 120.020 - 97 E C 173.666 - 97 E CA 55.405 - 97 E CB 34.650 - 97 E CG 36.840 - 97 E HN 8.880 - 97 E HA 4.852 - 97 E N 116.240 - 98 M C 175.676 - 98 M CA 53.705 - 98 M CB 37.060 - 98 M CG 32.080 - 98 M HN 8.790 - 98 M HA 5.622 - 98 M N 121.410 - 99 T C 174.766 - 99 T CA 59.385 - 99 T CB 68.620 - 99 T HN 9.530 - 99 T HA 5.472 - 99 T N 122.350 - 100 F C 176.176 - 100 F CA 58.225 - 100 F CB 40.280 - 100 F HN 8.310 - 100 F HA 4.782 - 100 F N 124.060 - 101 N CA 53.535 - 101 N CB 41.210 - 101 N HN 9.370 - 101 N HA 4.782 - 101 N N 121.780 - 102 N C 176.076 - 102 N CA 55.585 - 102 N CB 38.080 - 102 N HA 4.672 - 103 E C 174.446 - 103 E CA 57.285 - 103 E CB 31.370 - 103 E CG 37.850 - 103 E HN 8.780 - 103 E HA 4.482 - 103 E N 117.730 - 104 T C 173.516 - 104 T CA 64.785 - 104 T CB 69.800 - 104 T HN 7.410 - 104 T HA 4.532 - 104 T N 119.250 - 105 S C 172.966 - 105 S CA 55.715 - 105 S CB 63.700 - 105 S HN 8.440 - 105 S HA 5.022 - 105 S N 121.380 - 106 V C 175.546 - 106 V CA 59.565 - 106 V CB 34.960 - 106 V HN 8.030 - 106 V HA 4.802 - 106 V N 123.260 - 107 M CA 51.515 - 107 M CB 36.740 - 107 M CG 32.220 - 107 M HN 8.130 - 107 M HA 5.452 - 107 M N 124.570 - 108 P C 174.216 - 108 P CA 62.135 - 108 P CB 33.610 - 108 P CG 29.000 - 108 P HA 4.442 - 109 c C 172.966 - 109 c CA 55.845 - 109 c CB 40.920 - 109 c HN 7.980 - 109 c HA 4.572 - 109 c N 123.350 - 111 D CA 55.525 - 111 D CB 42.960 - 111 D HN 7.640 - 111 D HA 4.402 - 111 D N 127.410 - -S2 -1 0.533967787187 Q -2 0.549649404342 S -3 0.604364917161 K -4 0.675434527469 V -5 0.778164805338 V -6 0.853731445571 P -7 0.881369902092 I -8 0.816405795845 A -9 0.751491333051 S -10 0.713177002415 L -11 0.718209030187 T -12 0.74810761919 P -13 0.768743931744 Y -14 0.781158735731 Q -16 0.804182840135 K -17 0.84972738083 W -18 0.893317340121 T -19 0.921110263662 I -20 0.922256686819 C -21 0.916754486228 A -22 0.895996540789 R -23 0.875071775029 V -24 0.859514019261 T -25 0.859485331715 N -26 0.869820483523 K -27 0.857345419027 S -28 0.848926596947 Q -29 0.837181270119 I -30 0.858407743056 R -31 0.867353074473 T -32 0.863719220433 W -33 0.835534134966 S -34 0.815537728403 N -37 0.834830084043 G -38 0.834765487251 E -39 0.852015088187 G -40 0.886313605073 K -41 0.905655942613 L -42 0.912836631515 F -43 0.908391207887 S -44 0.907640440413 L -45 0.905731851411 E -46 0.902373054507 L -47 0.894244138409 V -48 0.858234022333 D -49 0.820499334385 E -50 0.781518507118 S -51 0.77136676924 G -52 0.77571761757 E -53 0.81309643355 I -54 0.853803822578 R -55 0.896704401051 A -56 0.905051015282 T -57 0.905625873881 A -58 0.897149545611 F -59 0.896940663022 N -60 0.897754280483 E -61 0.902581903747 Q -62 0.894933230731 V -63 0.889020373324 D -64 0.883201970887 K -65 0.88436321284 F -66 0.888953117119 F -67 0.87279447773 P -68 0.858006151068 L -69 0.810287978353 I -70 0.785096728962 E -71 0.780574596545 V -72 0.819876323065 N -73 0.854619798159 K -74 0.878868285499 V -75 0.881452758354 Y -76 0.893209999234 Y -77 0.884437293391 F -78 0.870992894144 S -79 0.853015833813 K -80 0.853122942491 G -81 0.869422907664 T -82 0.875587653775 L -83 0.849424511718 K -84 0.746752620906 I -85 0.691645976814 A -86 0.628044786123 N -87 0.628009464269 K -88 0.648779799517 Q -89 0.700115651526 F -90 0.756151057147 T -91 0.74213837456 A -92 0.743723892155 V -93 0.758332719647 K -94 0.815247669632 N -95 0.872727869401 D -96 0.901401398763 Y -97 0.910730799666 E -98 0.8992585306 M -99 0.862415660059 T -100 0.750029217858 F -101 0.703995897195 N -102 0.703640417971 N -103 0.784994629512 E -104 0.842210789379 T -105 0.871294524956 S -106 0.878997036199 V -107 0.878567572942 M -108 0.87436913648 P -109 0.883690361873 C -111 0.901841207854 D - -pH -7.20 diff --git a/train_model/shifts/5824.tab b/train_model/shifts/5824.tab deleted file mode 100644 index 466cbca..0000000 --- a/train_model/shifts/5824.tab +++ /dev/null @@ -1,509 +0,0 @@ -REMARK SHIFT outlier: 96 c CB, SPARTA prediction error 18.701 ppm - -DATA SEQUENCE AMARMSPADK RKLLDELRSI YRTIVLEYFN TDAKVNERID EFVSKAFFAD -DATA SEQUENCE ISVSQVLEIH VELMDTFSKQ LKLEGRSEDI LLDYRLTLID VIAHLcEMYR -DATA SEQUENCE RSIPREV - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 4 R HA 3.630 - 4 R CA 56.191 - 4 R CB 32.601 - 5 M HA 4.470 - 5 M CA 55.661 - 5 M CB 33.151 - 6 S HA 4.800 - 6 S CA 56.531 - 6 S CB 63.141 - 7 P HA 4.320 - 7 P CA 65.261 - 7 P CB 31.651 - 8 A HA 4.170 - 8 A CA 54.491 - 8 A CB 18.481 - 9 D HA 4.550 - 9 D HN 7.820 - 9 D CA 56.341 - 9 D CB 40.451 - 9 D N 119.760 - 10 K HA 4.040 - 10 K HN 8.320 - 10 K CA 59.281 - 10 K CB 31.991 - 10 K N 122.090 - 11 R HA 4.030 - 11 R HN 7.950 - 11 R CA 59.271 - 11 R CB 29.651 - 11 R N 118.940 - 12 K HA 4.190 - 12 K HN 7.660 - 12 K CA 59.191 - 12 K CB 32.261 - 12 K N 119.150 - 13 L HA 4.290 - 13 L HN 7.830 - 13 L CA 57.271 - 13 L CB 41.191 - 13 L N 121.040 - 14 L HA 3.980 - 14 L HN 8.350 - 14 L CA 58.251 - 14 L CB 41.131 - 14 L N 120.440 - 15 D HA 4.420 - 15 D HN 7.990 - 15 D CA 57.751 - 15 D CB 40.431 - 15 D N 119.480 - 16 E HA 4.200 - 16 E HN 7.640 - 16 E CA 59.551 - 16 E CB 29.321 - 16 E N 121.360 - 17 L HA 4.110 - 17 L HN 8.750 - 17 L CA 58.261 - 17 L CB 40.591 - 17 L N 119.300 - 18 R HA 4.090 - 18 R HN 8.540 - 18 R CA 60.501 - 18 R CB 30.241 - 18 R N 119.380 - 19 S HA 4.330 - 19 S HN 7.730 - 19 S CA 61.631 - 19 S CB 62.821 - 19 S N 115.350 - 20 I HA 3.930 - 20 I HN 8.590 - 20 I CA 65.341 - 20 I CB 38.881 - 20 I N 122.380 - 21 Y HA 3.790 - 21 Y HN 9.080 - 21 Y CA 62.851 - 21 Y CB 38.511 - 21 Y N 121.490 - 22 R HA 3.820 - 22 R HN 7.840 - 22 R CA 59.931 - 22 R CB 29.291 - 22 R N 116.400 - 23 T HA 3.930 - 23 T HN 7.510 - 23 T CA 66.791 - 23 T CB 68.521 - 23 T N 113.800 - 24 I HA 3.340 - 24 I HN 8.030 - 24 I CA 65.971 - 24 I CB 37.061 - 24 I N 121.260 - 25 V HA 3.360 - 25 V HN 7.840 - 25 V CA 66.691 - 25 V CB 31.211 - 25 V N 117.490 - 26 L HA 4.150 - 26 L HN 8.040 - 26 L CA 57.531 - 26 L CB 41.891 - 26 L N 117.040 - 27 E HA 4.550 - 27 E HN 7.840 - 27 E CA 56.341 - 27 E CB 30.611 - 27 E N 116.110 - 28 Y HA 3.680 - 28 Y HN 7.930 - 28 Y CA 63.651 - 28 Y CB 38.671 - 28 Y N 120.910 - 29 F HA 4.660 - 29 F HN 8.340 - 29 F CA 57.541 - 29 F CB 38.271 - 29 F N 111.540 - 35 V HA 3.900 - 35 V HN 7.820 - 35 V CA 64.601 - 35 V CB 31.971 - 35 V N 120.010 - 36 N HA 4.220 - 36 N HN 8.510 - 36 N CA 56.741 - 36 N CB 36.991 - 36 N N 120.170 - 37 E HA 4.160 - 37 E HN 7.940 - 37 E CA 59.181 - 37 E CB 29.331 - 37 E N 119.270 - 38 R HA 4.340 - 38 R HN 7.380 - 38 R CA 57.681 - 38 R CB 30.761 - 38 R N 119.600 - 39 I HA 3.610 - 39 I HN 8.260 - 39 I CA 66.561 - 39 I CB 37.471 - 39 I N 120.070 - 40 D HA 4.540 - 40 D HN 7.990 - 40 D CA 57.691 - 40 D CB 39.971 - 40 D N 119.480 - 41 E HA 4.100 - 41 E HN 7.990 - 41 E CA 59.611 - 41 E CB 29.321 - 41 E N 122.820 - 42 F HA 3.820 - 42 F HN 8.440 - 42 F CA 62.201 - 42 F CB 39.891 - 42 F N 119.010 - 43 V HA 3.650 - 43 V HN 9.220 - 43 V CA 66.581 - 43 V CB 31.211 - 43 V N 116.110 - 44 S HA 4.050 - 44 S HN 8.270 - 44 S CA 62.751 - 44 S CB 62.721 - 44 S N 115.080 - 45 K HA 4.160 - 45 K HN 7.730 - 45 K CA 59.751 - 45 K CB 32.791 - 45 K N 120.850 - 46 A HA 3.810 - 46 A HN 8.770 - 46 A CA 54.811 - 46 A CB 17.941 - 46 A N 121.580 - 47 F HA 4.260 - 47 F HN 8.840 - 47 F CA 61.221 - 47 F CB 39.651 - 47 F N 119.310 - 48 F HA 4.180 - 48 F HN 8.100 - 48 F CA 60.911 - 48 F CB 38.441 - 48 F N 119.700 - 49 A HA 4.180 - 49 A HN 7.640 - 49 A CA 51.801 - 49 A CB 19.811 - 49 A N 118.340 - 50 D HA 4.470 - 50 D HN 7.850 - 50 D CA 54.621 - 50 D CB 39.761 - 50 D N 118.010 - 51 I HA 4.220 - 51 I HN 7.280 - 51 I CA 59.391 - 51 I CB 37.231 - 51 I N 113.950 - 52 S HA 4.590 - 52 S HN 8.560 - 52 S CA 56.681 - 52 S CB 65.361 - 52 S N 119.500 - 53 V HA 3.660 - 53 V HN 8.900 - 53 V CA 66.941 - 53 V CB 31.031 - 53 V N 122.380 - 54 S HA 3.890 - 54 S CA 62.011 - 54 S CB 61.821 - 55 Q HA 4.220 - 55 Q HN 7.650 - 55 Q CA 58.661 - 55 Q CB 29.211 - 55 Q N 121.310 - 56 V HA 3.510 - 56 V HN 7.590 - 56 V CA 66.901 - 56 V CB 30.691 - 56 V N 121.020 - 57 L HA 3.890 - 57 L HN 8.050 - 57 L CA 58.771 - 57 L CB 40.891 - 57 L N 119.190 - 58 E HA 3.980 - 58 E HN 7.710 - 58 E CA 59.711 - 58 E CB 29.791 - 58 E N 117.420 - 59 I HA 3.690 - 59 I HN 7.550 - 59 I CA 65.371 - 59 I CB 38.151 - 59 I N 120.100 - 60 H HA 4.100 - 60 H HN 7.890 - 60 H CA 61.171 - 60 H CB 31.451 - 60 H N 120.200 - 61 V HA 3.530 - 61 V HN 8.760 - 61 V CA 66.791 - 61 V CB 31.671 - 61 V N 118.510 - 62 E HA 4.110 - 62 E HN 8.120 - 62 E CA 59.241 - 62 E CB 29.661 - 62 E N 120.040 - 63 L HA 4.110 - 63 L HN 7.880 - 63 L CA 57.261 - 63 L CB 40.731 - 63 L N 121.160 - 64 M HA 4.510 - 64 M HN 8.680 - 64 M CA 56.981 - 64 M CB 32.451 - 64 M N 118.270 - 65 D HA 4.520 - 65 D HN 8.260 - 65 D CA 57.601 - 65 D CB 41.101 - 65 D N 121.250 - 66 T HA 4.090 - 66 T HN 7.850 - 66 T CA 66.251 - 66 T CB 68.761 - 66 T N 115.620 - 67 F HA 4.660 - 67 F HN 8.670 - 67 F CA 58.741 - 67 F CB 38.181 - 67 F N 122.350 - 68 S HA 4.160 - 68 S HN 8.830 - 68 S CA 62.071 - 68 S CB 62.821 - 68 S N 115.730 - 69 K HA 4.020 - 69 K HN 7.710 - 69 K CA 59.241 - 69 K CB 32.421 - 69 K N 119.810 - 70 Q HA 4.160 - 70 Q HN 7.670 - 70 Q CA 58.201 - 70 Q CB 28.311 - 70 Q N 118.980 - 71 L HA 4.070 - 71 L HN 8.350 - 71 L CA 57.711 - 71 L CB 40.971 - 71 L N 119.920 - 72 K HA 4.250 - 72 K HN 8.000 - 72 K CA 58.661 - 72 K CB 32.151 - 72 K N 118.630 - 73 L HA 4.230 - 73 L HN 7.770 - 73 L CA 57.101 - 73 L CB 41.911 - 73 L N 121.260 - 81 L HA 4.330 - 81 L HN 7.760 - 81 L CA 56.001 - 81 L CB 40.761 - 81 L N 119.600 - 82 L HA 4.380 - 82 L HN 7.610 - 82 L CA 55.741 - 82 L CB 40.801 - 82 L N 120.160 - 83 D HA 4.630 - 83 D HN 7.630 - 83 D CA 55.301 - 83 D CB 39.741 - 83 D N 119.580 - 84 Y HA 4.810 - 84 Y CA 59.961 - 84 Y CB 36.631 - 85 R HA 3.960 - 85 R HN 8.280 - 85 R CA 60.261 - 85 R CB 30.091 - 85 R N 120.060 - 86 L HA 4.030 - 86 L HN 7.870 - 86 L CA 57.871 - 86 L CB 41.171 - 86 L N 116.840 - 87 T HA 2.770 - 87 T HN 6.600 - 87 T CA 65.871 - 87 T CB 68.171 - 87 T N 116.010 - 88 L HA 4.010 - 88 L HN 7.030 - 88 L CA 57.541 - 88 L CB 41.011 - 88 L N 120.690 - 89 I HA 3.310 - 89 I HN 7.760 - 89 I CA 66.021 - 89 I CB 37.841 - 89 I N 117.560 - 90 D HA 4.470 - 90 D HN 7.690 - 90 D CA 56.731 - 90 D CB 40.931 - 90 D N 119.340 - 91 V HA 3.590 - 91 V HN 8.330 - 91 V CA 67.941 - 91 V CB 31.371 - 91 V N 119.040 - 92 I HA 3.940 - 92 I HN 8.820 - 92 I CA 65.921 - 92 I CB 37.261 - 92 I N 116.260 - 93 A HA 4.050 - 93 A HN 9.320 - 93 A CA 56.091 - 93 A CB 17.801 - 93 A N 124.230 - 94 H HA 4.280 - 94 H HN 7.890 - 94 H CA 60.531 - 94 H CB 29.821 - 94 H N 115.620 - 95 L HA 4.050 - 95 L HN 8.510 - 95 L CA 58.011 - 95 L CB 42.811 - 95 L N 122.320 - 96 c HA 4.570 - 96 c HN 9.210 - 96 c CA 60.841 - 96 c N 116.260 - 97 E HA 4.500 - 97 E HN 7.900 - 97 E CA 57.921 - 97 E CB 29.421 - 97 E N 119.740 - 98 M HA 3.970 - 98 M HN 7.320 - 98 M CA 58.571 - 98 M CB 30.861 - 98 M N 119.340 - 99 Y HA 4.650 - 99 Y HN 7.830 - 99 Y CA 60.041 - 99 Y CB 37.661 - 99 Y N 117.200 - 100 R HA 3.390 - 100 R HN 8.200 - 100 R CA 60.001 - 100 R CB 30.221 - 100 R N 118.830 - -S2 -4 0.65112195288 R -5 0.605374013253 M -6 0.627719321832 S -7 0.663582064758 P -8 0.778122938165 A -9 0.833099363485 D -10 0.846371886913 K -11 0.848472257086 R -12 0.838349943626 K -13 0.844777107591 L -14 0.860147006605 L -15 0.87855929262 D -16 0.880815440937 E -17 0.876149692558 L -18 0.86950803489 R -19 0.876048176457 S -20 0.891796412264 I -21 0.913331207399 Y -22 0.924600490189 R -23 0.929680258835 T -24 0.927511348807 I -25 0.91286964374 V -26 0.898599439461 L -27 0.884424189346 E -28 0.883453686194 Y -29 0.852558627647 F -35 0.829609245433 V -36 0.852446467898 N -37 0.857679155447 E -38 0.866618515303 R -39 0.887944690473 I -40 0.9046450054 D -41 0.912955985274 E -42 0.917024641638 F -43 0.913955716507 V -44 0.903875504077 S -45 0.883896218811 K -46 0.874111825473 A -47 0.860640431117 F -48 0.843513973699 F -49 0.81818226458 A -50 0.801017234389 D -51 0.815954625854 I -52 0.845143437803 S -53 0.880983460351 V -54 0.893026342826 S -55 0.897206402931 Q -56 0.90313617794 V -57 0.905590043852 L -58 0.913332281802 E -59 0.918736882315 I -60 0.925541679209 H -61 0.911949220866 V -62 0.870200406575 E -63 0.842727891933 L -64 0.839611675885 M -65 0.858230983969 D -66 0.86030400016 T -67 0.840437180554 F -68 0.837434359407 S -69 0.836810711578 K -70 0.838421343758 Q -71 0.819730501173 L -72 0.794152908602 K -73 0.774479782564 L -81 0.724090940737 L -82 0.731624434173 L -83 0.777054687598 D -84 0.825486765628 Y -85 0.880912083356 R -86 0.906892944611 L -87 0.92975139218 T -88 0.925234026712 L -89 0.926721920277 I -90 0.921263495419 D -91 0.921174546403 V -92 0.917711459973 I -93 0.909806100536 A -94 0.897416666044 H -95 0.861649318316 L -96 0.844065397243 C -97 0.833710452424 E -98 0.861469382959 M -99 0.880335299517 Y -100 0.898995604823 R - -pH -7.07 diff --git a/train_model/shifts/5827.tab b/train_model/shifts/5827.tab deleted file mode 100644 index 484a1fa..0000000 --- a/train_model/shifts/5827.tab +++ /dev/null @@ -1,731 +0,0 @@ -REMARK 4 E HN 8.140 29.173 16.202 -REMARK 4 E HA 4.206 29.173 16.202 -REMARK 4 E C 180.300 29.173 16.202 -REMARK 4 E CA 59.300 29.173 16.202 -REMARK 4 E CB 28.800 29.173 16.202 -REMARK 4 E CG 36.270 29.173 16.202 -REMARK 4 E N 120.665 29.173 16.202 -REMARK 5 K HN 8.120 28.197 16.202 -REMARK 5 K HA 4.086 28.197 16.202 -REMARK 5 K C 180.630 28.197 16.202 -REMARK 5 K CA 59.600 28.197 16.202 -REMARK 5 K CB 32.870 28.197 16.202 -REMARK 5 K CG 26.420 28.197 16.202 -REMARK 5 K N 121.455 28.197 16.202 -REMARK 6 G HN 8.780 27.107 16.202 -REMARK 6 G HA2 3.530 27.107 16.202 -REMARK 6 G HA3 4.150 27.107 16.202 -REMARK 6 G C 174.330 27.107 16.202 -REMARK 6 G CA 46.900 27.107 16.202 -REMARK 6 G N 107.865 27.107 16.202 -REMARK 7 K HN 8.100 26.523 16.202 -REMARK 7 K C 177.590 26.523 16.202 -REMARK 7 K CA 59.330 26.523 16.202 -REMARK 7 K CB 32.160 26.523 16.202 -REMARK 7 K CG 24.400 26.523 16.202 -REMARK 7 K N 124.635 26.523 16.202 - -DATA SEQUENCE GDVEKGKKIF VQKCAQCHTV EKGGKNKTGP NLNGLFGRKT GQAPGFTYTD -DATA SEQUENCE ANKNKGITWK EETLMEYLEN PKKYIPGTKM IFAGIKKKTE REDLIAYLKK -DATA SEQUENCE ATNE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 G HA2 3.390 - 1 G HA3 3.880 - 1 G C 168.150 - 1 G CA 44.050 - 2 D HN 9.620 - 2 D HA 4.426 - 2 D C 175.830 - 2 D CA 53.070 - 2 D CB 43.010 - 2 D N 125.575 - 3 V HN 8.650 - 3 V HA 3.706 - 3 V C 177.500 - 3 V CA 66.320 - 3 V CB 32.380 - 3 V N 124.645 - 8 K HN 6.990 - 8 K HA 4.016 - 8 K C 179.520 - 8 K CA 59.590 - 8 K CB 32.140 - 8 K CG 25.490 - 8 K N 117.265 - 9 I HN 7.710 - 9 I HA 3.976 - 9 I C 177.300 - 9 I CA 65.060 - 9 I CB 38.050 - 9 I N 119.625 - 10 F HN 8.670 - 10 F HA 4.116 - 10 F C 178.790 - 10 F CA 62.690 - 10 F CB 39.900 - 10 F N 121.845 - 11 V HN 8.800 - 11 V HA 3.626 - 11 V C 177.730 - 11 V CA 66.550 - 11 V CB 31.880 - 11 V N 121.135 - 12 Q HN 7.950 - 12 Q HA 4.306 - 12 Q C 178.440 - 12 Q CA 58.800 - 12 Q CB 30.030 - 12 Q CG 34.250 - 12 Q N 117.965 - 13 K HN 8.960 - 13 K HA 5.126 - 13 K C 177.420 - 13 K CA 57.720 - 13 K CB 35.990 - 13 K CG 26.590 - 13 K N 113.985 - 14 C HN 8.340 - 14 C HA 5.406 - 14 C C 177.140 - 14 C CA 54.650 - 14 C CB 37.280 - 14 C N 116.345 - 15 A HN 7.380 - 15 A HA 3.996 - 15 A C 177.130 - 15 A CA 53.860 - 15 A CB 19.190 - 15 A N 122.145 - 16 Q HN 8.810 - 16 Q HA 4.046 - 16 Q C 176.660 - 16 Q CA 58.050 - 16 Q CB 28.250 - 16 Q CG 33.460 - 16 Q N 115.895 - 17 C HN 6.930 - 17 C HA 4.256 - 17 C C 171.420 - 17 C CA 54.420 - 17 C CB 38.330 - 17 C N 114.005 - 18 H HN 6.340 - 18 H C 173.730 - 18 H CA 53.640 - 18 H CB 32.120 - 18 H N 114.335 - 19 T HN 7.770 - 19 T HA 4.696 - 19 T C 174.340 - 19 T CA 58.800 - 19 T CB 71.450 - 19 T N 110.015 - 20 V HN 7.710 - 20 V HA 3.956 - 20 V C 179.190 - 20 V CA 60.900 - 20 V CB 33.660 - 20 V N 110.325 - 21 E HN 8.910 - 21 E HA 4.306 - 21 E C 177.850 - 21 E CA 56.730 - 21 E CB 29.820 - 21 E CG 35.960 - 21 E N 121.175 - 22 K HN 9.180 - 22 K HA 3.756 - 22 K C 177.980 - 22 K CA 58.300 - 22 K CB 31.340 - 22 K CG 24.400 - 22 K N 128.345 - 23 G HN 9.370 - 23 G HA2 3.560 - 23 G HA3 3.930 - 23 G C 174.750 - 23 G CA 45.300 - 23 G N 118.165 - 24 G HN 7.930 - 24 G HA2 3.110 - 24 G HA3 3.800 - 24 G C 172.510 - 24 G CA 44.520 - 24 G N 107.835 - 25 K HN 8.340 - 25 K HA 4.126 - 25 K C 174.260 - 25 K CA 56.180 - 25 K CB 33.130 - 25 K CG 24.710 - 25 K N 118.445 - 27 K HN 7.630 - 27 K HA 4.576 - 27 K C 175.940 - 27 K CA 54.950 - 27 K CB 31.300 - 27 K CG 24.240 - 27 K N 126.165 - 28 T HN 7.900 - 28 T HA 4.176 - 28 T C 173.870 - 28 T CA 67.570 - 28 T CB 69.710 - 28 T N 121.115 - 29 G HN 7.400 - 29 G CA 41.230 - 29 G N 102.585 - 30 P HA 3.376 - 30 P C 175.720 - 30 P CA 59.840 - 30 P CB 31.120 - 30 P CG 26.110 - 31 N HN 7.710 - 31 N HA 4.106 - 31 N C 175.250 - 31 N CA 54.610 - 31 N CB 40.140 - 31 N N 120.305 - 32 L HN 7.740 - 32 L HA 4.116 - 32 L C 175.380 - 32 L CA 53.130 - 32 L CB 43.260 - 32 L CG 25.300 - 32 L N 120.345 - 34 G HN 9.440 - 34 G HA2 3.990 - 34 G HA3 3.830 - 34 G C 174.480 - 34 G CA 45.890 - 34 G N 114.205 - 35 L HN 7.130 - 35 L HA 3.716 - 35 L C 176.740 - 35 L CA 58.020 - 35 L CB 44.550 - 35 L N 118.045 - 36 F HN 8.680 - 36 F HA 4.076 - 36 F C 177.830 - 36 F CA 60.340 - 36 F CB 37.060 - 36 F N 112.835 - 37 G HN 9.530 - 37 G HA2 3.470 - 37 G HA3 4.400 - 37 G C 173.430 - 37 G CA 44.850 - 37 G N 112.645 - 38 R HN 8.360 - 38 R HA 4.836 - 38 R C 174.890 - 38 R CA 55.150 - 38 R CB 33.640 - 38 R CG 26.110 - 38 R N 124.725 - 39 K HN 8.070 - 39 K HA 4.996 - 39 K C 176.860 - 39 K CA 55.680 - 39 K CB 33.710 - 39 K CG 25.340 - 39 K N 121.885 - 40 T HN 7.320 - 40 T HA 4.666 - 40 T C 177.710 - 40 T CA 62.200 - 40 T CB 67.570 - 40 T N 109.085 - 41 G HN 8.430 - 41 G HA2 1.460 - 41 G HA3 3.250 - 41 G C 177.150 - 41 G CA 47.680 - 41 G N 112.775 - 42 Q HN 8.620 - 42 Q HA 4.616 - 42 Q C 176.910 - 42 Q CA 55.190 - 42 Q CB 30.790 - 42 Q CG 33.630 - 42 Q N 114.895 - 43 A HN 8.900 - 43 A CA 52.320 - 43 A CB 18.690 - 43 A N 127.335 - 44 P HA 4.556 - 44 P C 179.110 - 44 P CA 63.230 - 44 P CB 32.100 - 44 P CG 27.680 - 45 G HN 8.990 - 45 G HA2 3.710 - 45 G HA3 3.970 - 45 G C 172.700 - 45 G CA 46.120 - 45 G N 111.225 - 46 F HN 7.220 - 46 F HA 4.486 - 46 F C 174.100 - 46 F CA 57.780 - 46 F CB 41.190 - 46 F N 120.985 - 47 T HN 7.350 - 47 T HA 4.406 - 47 T C 172.240 - 47 T CA 61.410 - 47 T CB 67.870 - 47 T N 124.645 - 48 Y HN 8.540 - 48 Y HA 5.296 - 48 Y C 178.970 - 48 Y CA 58.830 - 48 Y CB 42.000 - 48 Y N 127.875 - 49 T HN 10.260 - 49 T HA 4.566 - 49 T C 176.400 - 49 T CA 62.460 - 49 T CB 71.250 - 49 T N 113.415 - 50 D HN 8.800 - 50 D HA 4.486 - 50 D C 177.750 - 50 D CA 57.280 - 50 D CB 39.660 - 50 D N 122.225 - 51 A HN 7.800 - 51 A HA 4.026 - 51 A C 179.570 - 51 A CA 55.140 - 51 A CB 18.350 - 51 A N 120.805 - 52 N HN 8.420 - 52 N HA 4.316 - 52 N C 178.490 - 52 N CA 58.550 - 52 N CB 39.900 - 52 N N 117.835 - 53 K HN 8.080 - 53 K HA 3.646 - 53 K C 179.040 - 53 K CA 60.380 - 53 K CB 32.410 - 53 K CG 25.500 - 53 K N 119.645 - 54 N HN 8.690 - 54 N HA 4.626 - 54 N C 176.210 - 54 N CA 53.350 - 54 N CB 38.320 - 54 N N 114.885 - 55 K HN 7.450 - 55 K CA 57.740 - 55 K CB 31.080 - 55 K N 122.795 - 56 G HA2 3.750 - 56 G C 174.420 - 56 G CA 47.150 - 57 I HN 6.420 - 57 I HA 4.486 - 57 I C 174.280 - 57 I CA 58.020 - 57 I CB 41.440 - 57 I N 110.815 - 58 T HN 8.030 - 58 T HA 4.336 - 58 T C 174.780 - 58 T CA 61.390 - 58 T CB 70.190 - 58 T N 114.965 - 59 W HN 8.950 - 59 W HA 4.946 - 59 W C 173.750 - 59 W CA 57.290 - 59 W CB 30.030 - 59 W N 129.825 - 60 K HN 8.180 - 60 K HA 4.526 - 60 K C 174.880 - 60 K CA 55.140 - 60 K CB 33.950 - 60 K CG 23.450 - 60 K N 120.255 - 61 E HN 10.670 - 61 E HA 4.016 - 61 E C 178.040 - 61 E CA 63.960 - 61 E CB 28.990 - 61 E CG 37.990 - 61 E N 123.395 - 62 E HN 9.690 - 62 E HA 4.166 - 62 E C 179.790 - 62 E CA 61.100 - 62 E CB 29.770 - 62 E CG 36.900 - 62 E N 114.945 - 63 T HN 7.200 - 63 T HA 4.356 - 63 T C 177.610 - 63 T CA 63.170 - 63 T CB 68.930 - 63 T N 109.135 - 64 L HN 8.860 - 64 L HA 4.436 - 64 L C 178.900 - 64 L CA 58.580 - 64 L CB 42.780 - 64 L N 123.435 - 65 M HN 8.520 - 65 M HA 4.076 - 65 M C 177.930 - 65 M CA 58.280 - 65 M CB 31.640 - 65 M CG 32.530 - 65 M N 118.785 - 66 E HN 6.720 - 66 E HA 4.156 - 66 E C 179.110 - 66 E CA 58.510 - 66 E CB 30.060 - 66 E CG 36.110 - 66 E N 117.855 - 67 Y HN 8.210 - 67 Y HA 3.746 - 67 Y C 176.470 - 67 Y CA 60.340 - 67 Y CB 40.440 - 67 Y N 120.695 - 68 L HN 8.290 - 68 L HA 3.206 - 68 L C 177.000 - 68 L CA 55.690 - 68 L CB 41.460 - 68 L CG 27.030 - 68 L N 110.055 - 69 E HN 6.880 - 69 E HA 4.036 - 69 E C 176.210 - 69 E CA 58.820 - 69 E CB 29.820 - 69 E N 119.595 - 70 N HN 6.190 - 70 N CA 51.810 - 70 N CB 37.320 - 70 N N 106.135 - 71 P HA 3.706 - 71 P C 176.800 - 71 P CA 66.030 - 71 P CB 30.330 - 71 P CG 26.880 - 72 K HN 7.640 - 72 K HA 3.876 - 72 K C 177.280 - 72 K CA 57.730 - 72 K CB 31.830 - 72 K CG 24.550 - 72 K N 114.005 - 73 K HN 6.970 - 73 K HA 4.036 - 73 K C 177.240 - 73 K CA 57.680 - 73 K CB 33.190 - 73 K CG 25.020 - 73 K N 119.265 - 74 Y HN 7.300 - 74 Y HA 4.486 - 74 Y C 175.840 - 74 Y CA 60.850 - 74 Y CB 39.850 - 74 Y N 119.315 - 75 I HN 8.290 - 75 I CA 58.810 - 75 I CB 37.570 - 75 I N 114.495 - 76 P HA 4.586 - 76 P C 178.770 - 76 P CA 64.240 - 76 P CB 31.290 - 76 P CG 27.510 - 77 G HN 8.650 - 77 G HA2 3.570 - 77 G HA3 4.170 - 77 G C 175.550 - 77 G CA 44.540 - 77 G N 111.685 - 78 T HN 8.150 - 78 T HA 4.626 - 78 T C 172.560 - 78 T CA 61.400 - 78 T CB 68.380 - 78 T N 115.435 - 79 K HN 7.920 - 79 K HA 4.726 - 79 K C 175.540 - 79 K CA 55.450 - 79 K CB 32.890 - 79 K CG 24.860 - 79 K N 123.475 - 80 M HN 7.070 - 80 M HA 3.166 - 80 M C 171.570 - 80 M CA 55.480 - 80 M CB 27.220 - 80 M CG 27.440 - 80 M N 123.745 - 81 I HN 7.850 - 81 I HA 3.656 - 81 I C 173.300 - 81 I CA 59.570 - 81 I CB 34.730 - 81 I N 130.405 - 82 F HN 6.510 - 82 F HA 4.316 - 82 F C 174.160 - 82 F CA 57.460 - 82 F CB 40.920 - 82 F N 123.805 - 83 A HN 8.190 - 83 A CA 54.640 - 83 A CB 18.890 - 83 A N 130.055 - 84 G HN 4.670 - 84 G HA2 4.210 - 84 G HA3 2.930 - 84 G C 172.430 - 84 G CA 42.980 - 84 G N 100.795 - 85 I HN 8.440 - 85 I HA 4.356 - 85 I C 175.320 - 85 I CA 59.590 - 85 I CB 39.650 - 85 I N 121.855 - 86 K HN 8.670 - 86 K HA 4.146 - 86 K C 178.740 - 86 K CA 58.620 - 86 K CB 32.640 - 86 K CG 24.860 - 86 K N 127.925 - 87 K HN 8.390 - 87 K HA 4.366 - 87 K C 177.450 - 87 K CA 57.260 - 87 K CB 32.930 - 87 K CG 25.960 - 87 K N 120.795 - 88 K HN 9.060 - 88 K HA 3.776 - 88 K C 178.320 - 88 K CA 60.880 - 88 K CB 32.930 - 88 K CG 25.330 - 88 K N 129.735 - 89 T HN 8.310 - 89 T HA 4.116 - 89 T C 176.200 - 89 T CA 65.260 - 89 T CB 68.100 - 89 T N 110.325 - 90 E HN 6.340 - 90 E HA 4.396 - 90 E C 178.870 - 90 E CA 58.810 - 90 E CB 30.340 - 90 E CG 37.220 - 90 E N 119.585 - 91 R HN 7.490 - 91 R HA 3.946 - 91 R C 177.880 - 91 R CA 61.870 - 91 R CB 31.360 - 91 R N 117.895 - 92 E HN 8.600 - 92 E HA 4.036 - 92 E C 180.290 - 92 E CA 60.100 - 92 E CB 29.820 - 92 E CG 37.370 - 92 E N 118.355 - 93 D HN 8.440 - 93 D C 177.790 - 93 D CA 58.520 - 93 D CB 39.880 - 93 D N 123.445 - 94 L HN 8.410 - 94 L HA 4.386 - 94 L C 178.670 - 94 L CA 58.500 - 94 L CB 42.170 - 94 L CG 28.990 - 94 L N 121.825 - 95 I HN 8.970 - 95 I HA 3.826 - 95 I C 176.540 - 95 I CA 66.570 - 95 I CB 37.830 - 95 I N 120.375 - 96 A HN 8.100 - 96 A HA 4.206 - 96 A C 180.910 - 96 A CA 55.220 - 96 A CB 17.400 - 96 A N 123.745 - 97 Y HN 8.180 - 97 Y HA 4.346 - 97 Y C 176.470 - 97 Y CA 61.870 - 97 Y CB 37.320 - 97 Y N 118.795 - 98 L HN 9.070 - 98 L HA 3.526 - 98 L C 179.370 - 98 L CA 57.800 - 98 L CB 42.000 - 98 L CG 26.210 - 98 L N 119.625 - 99 K HN 9.010 - 99 K HA 2.776 - 99 K C 177.000 - 99 K CA 59.540 - 99 K CB 32.330 - 99 K CG 24.860 - 99 K N 124.345 - 100 K HN 6.830 - 100 K HA 4.156 - 100 K C 178.600 - 100 K CA 58.020 - 100 K CB 33.400 - 100 K CG 24.700 - 100 K N 117.355 - 101 A HN 8.550 - 101 A HA 3.926 - 101 A C 179.500 - 101 A CA 54.640 - 101 A CB 18.890 - 101 A N 119.675 - 102 T HN 7.900 - 102 T HA 4.486 - 102 T C 173.830 - 102 T CA 62.400 - 102 T CB 69.700 - 102 T N 102.595 - 103 N HN 7.070 - 103 N HA 5.086 - 103 N C 173.590 - 103 N CA 52.870 - 103 N CB 40.900 - 103 N N 120.265 - 104 E HN 7.250 - 104 E CA 57.470 - 104 E CB 31.350 - 104 E N 125.295 - -S2 -1 0.844763445182 G -2 0.854112670835 D -3 0.870282456524 V -8 0.906108806647 K -9 0.900907492364 I -10 0.901035430881 F -11 0.893667820846 V -12 0.897764349978 Q -13 0.898662748664 K -14 0.898999026121 C -15 0.889772432943 A -16 0.888169931618 Q -17 0.893801294488 C -18 0.892676711704 H -19 0.875214320561 T -20 0.860300308985 V -21 0.833345085506 E -22 0.825243417582 K -23 0.804300964151 G -24 0.80789710346 G -25 0.801816175839 K -27 0.851751404237 K -28 0.890911462795 T -29 0.901695390058 G -30 0.900292787689 P -31 0.871477837591 N -32 0.84104097857 L -34 0.824940740523 G -35 0.846260113998 L -36 0.861908964314 F -37 0.851616177222 G -38 0.838785662607 R -39 0.850779315171 K -40 0.879036171802 T -41 0.903319107036 G -42 0.858031131268 Q -43 0.810235257624 A -44 0.763627216604 P -45 0.769801811291 G -46 0.79823718751 F -47 0.838848777635 T -48 0.8684641044 Y -49 0.87605082468 T -50 0.888590459883 D -51 0.894960507302 A -52 0.897522534594 N -53 0.867700084909 K -54 0.811985895937 N -55 0.806100911704 K -56 0.8134163996 G -57 0.850430964147 I -58 0.81842148261 T -59 0.835733143168 W -60 0.859536493609 K -61 0.916850986982 E -62 0.91166488506 E -63 0.881867374451 T -64 0.862739407604 L -65 0.859485678068 M -66 0.876842105539 E -67 0.879766208634 Y -68 0.882885941418 L -69 0.882587997966 E -70 0.887983477515 N -71 0.881121598677 P -72 0.854703746006 K -73 0.821541982203 K -74 0.794981470023 Y -75 0.783661042376 I -76 0.782589548664 P -77 0.785587506071 G -78 0.818192620001 T -79 0.857372667825 K -80 0.899331016518 M -81 0.893711891425 I -82 0.887558015017 F -83 0.880071844808 A -84 0.884264737621 G -85 0.834214845449 I -86 0.820518372953 K -87 0.812881629618 K -88 0.862902415975 K -89 0.882141547925 T -90 0.902439738686 E -91 0.911060998715 R -92 0.911103747592 E -93 0.900131884251 D -94 0.880752086401 L -95 0.871855786032 I -96 0.871810246564 A -97 0.884319770728 Y -98 0.897468948377 L -99 0.902719704437 K -100 0.880229555321 K -101 0.851223656831 A -102 0.825923663531 T -103 0.810717599649 N -104 0.804993249522 E - -pH -5.80 diff --git a/train_model/shifts/5843.tab b/train_model/shifts/5843.tab deleted file mode 100644 index 1b96b76..0000000 --- a/train_model/shifts/5843.tab +++ /dev/null @@ -1,697 +0,0 @@ -REMARK SHIFT outlier: 85 A C, SPARTA prediction error -11.452 ppm - -DATA SEQUENCE GSHMEEAKGP VKHVLLASFK DGVSPEKIEE LIKGYANLVN LIEPMKAFHW -DATA SEQUENCE GKDVSIENLH QGYTHIFEST FESKEAVAEY IAHPAHVEFA TIFLGSLDKV -DATA SEQUENCE LVIDYKPTSV SL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 11 V N 117.300 - 11 V HN 8.440 - 11 V CA 61.028 - 11 V HA 4.221 - 11 V CB 34.828 - 11 V C 174.600 - 12 K N 125.000 - 12 K HN 8.880 - 12 K CA 53.528 - 12 K HA 4.971 - 12 K CB 33.828 - 12 K C 173.800 - 13 H N 125.300 - 13 H HN 9.180 - 13 H CA 54.228 - 13 H HA 5.921 - 13 H CB 31.928 - 13 H C 173.800 - 14 V N 131.300 - 14 V HN 9.560 - 14 V CA 61.628 - 14 V HA 4.751 - 14 V CB 33.528 - 14 V C 172.300 - 15 L N 128.900 - 15 L HN 8.970 - 15 L CA 53.928 - 15 L HA 5.591 - 15 L CB 45.828 - 15 L C 175.700 - 16 L N 127.800 - 16 L HN 9.770 - 16 L CA 53.928 - 16 L HA 5.531 - 16 L CB 44.228 - 16 L C 175.900 - 17 A N 121.500 - 17 A HN 9.190 - 17 A CA 50.628 - 17 A HA 5.601 - 17 A CB 26.428 - 17 A C 177.200 - 18 S N 113.600 - 18 S HN 7.880 - 18 S CA 57.128 - 18 S HA 5.101 - 18 S CB 66.228 - 18 S C 174.200 - 19 F N 124.700 - 19 F HN 9.640 - 19 F CA 59.028 - 19 F HA 4.771 - 19 F CB 40.628 - 19 F C 176.200 - 20 K N 120.500 - 20 K HN 8.390 - 20 K CA 57.128 - 20 K HA 4.091 - 20 K CB 33.828 - 20 K C 176.900 - 21 D N 121.800 - 21 D HN 8.590 - 21 D CA 55.828 - 21 D HA 4.491 - 21 D CB 40.928 - 21 D C 177.600 - 22 G N 111.500 - 22 G HN 8.610 - 22 G CA 45.128 - 22 G HA2 3.791 - 22 G HA3 4.251 - 22 G C 174.700 - 23 V N 122.600 - 23 V HN 7.390 - 23 V CA 62.928 - 23 V HA 4.051 - 23 V CB 31.228 - 23 V C 175.800 - 24 S N 126.900 - 24 S HN 8.520 - 24 S CA 58.128 - 24 S HA 4.701 - 24 S CB 63.228 - 25 P CA 65.528 - 25 P HA 4.221 - 25 P CB 31.928 - 25 P C 179.700 - 26 E N 117.900 - 26 E HN 8.750 - 26 E CA 60.028 - 26 E HA 4.121 - 26 E CB 28.328 - 26 E C 179.000 - 27 K N 124.200 - 27 K HN 7.850 - 27 K CA 57.728 - 27 K HA 4.191 - 27 K CB 30.628 - 27 K C 178.400 - 28 I N 120.600 - 28 I HN 7.940 - 28 I CA 66.828 - 28 I HA 3.071 - 28 I CB 37.428 - 28 I C 177.400 - 29 E N 117.600 - 29 E HN 7.660 - 29 E CA 60.028 - 29 E HA 3.831 - 29 E CB 29.328 - 29 E C 178.800 - 30 E N 119.500 - 30 E HN 7.660 - 30 E CA 59.428 - 30 E HA 4.031 - 30 E CB 29.928 - 30 E C 180.200 - 31 L N 122.900 - 31 L HN 8.520 - 31 L CA 58.128 - 31 L HA 4.381 - 31 L CB 41.928 - 31 L C 178.900 - 32 I N 120.900 - 32 I HN 8.520 - 32 I CA 67.128 - 32 I HA 3.531 - 32 I CB 37.428 - 32 I C 177.700 - 33 K N 118.700 - 33 K HN 7.870 - 33 K CA 60.328 - 33 K HA 3.871 - 33 K CB 32.228 - 33 K C 179.400 - 34 G N 107.600 - 34 G HN 8.000 - 34 G CA 46.728 - 34 G HA2 3.681 - 34 G HA3 3.671 - 34 G C 174.700 - 35 Y N 126.500 - 35 Y HN 7.810 - 35 Y CA 57.128 - 35 Y HA 3.041 - 35 Y CB 37.728 - 35 Y C 178.700 - 36 A N 119.100 - 36 A HN 7.740 - 36 A CA 54.228 - 36 A HA 2.881 - 36 A CB 18.628 - 36 A C 181.000 - 37 N N 114.400 - 37 N HN 7.710 - 37 N CA 54.228 - 37 N HA 4.421 - 37 N CB 38.728 - 37 N C 177.000 - 38 L N 118.400 - 38 L HN 7.570 - 38 L CA 57.728 - 38 L HA 3.871 - 38 L CB 40.628 - 38 L C 178.000 - 39 V N 118.000 - 39 V HN 7.260 - 39 V CA 65.228 - 39 V HA 3.511 - 39 V CB 31.928 - 39 V C 177.200 - 40 N N 112.900 - 40 N HN 7.130 - 40 N CA 54.228 - 40 N HA 4.591 - 40 N CB 38.728 - 40 N C 176.700 - 41 L N 118.100 - 41 L HN 7.180 - 41 L CA 55.828 - 41 L HA 4.341 - 41 L CB 44.228 - 41 L C 176.400 - 42 I N 118.600 - 42 I HN 7.940 - 42 I CA 60.728 - 42 I HA 3.961 - 42 I CB 37.428 - 42 I C 176.400 - 43 E N 131.400 - 43 E HN 9.350 - 43 E CA 61.328 - 43 E HA 4.341 - 43 E CB 26.428 - 44 P CA 64.528 - 44 P HA 4.451 - 44 P CB 32.228 - 44 P C 176.300 - 46 K N 124.100 - 46 K HN 7.960 - 46 K CA 55.528 - 46 K HA 4.451 - 46 K CB 32.528 - 46 K C 177.400 - 47 A N 117.000 - 47 A HN 7.150 - 47 A CA 51.628 - 47 A HA 4.611 - 47 A CB 21.828 - 47 A C 174.700 - 48 F N 120.500 - 48 F HN 8.480 - 48 F CA 57.128 - 48 F HA 5.441 - 48 F CB 43.528 - 48 F C 174.100 - 49 H N 124.800 - 49 H HN 8.290 - 49 H CA 55.828 - 49 H HA 4.831 - 49 H CB 32.528 - 49 H C 171.100 - 50 W N 117.000 - 50 W HN 8.940 - 50 W CA 54.528 - 50 W HA 5.631 - 50 W CB 34.128 - 50 W C 174.000 - 51 G N 104.500 - 51 G HN 8.740 - 51 G CA 46.128 - 51 G HA2 3.611 - 51 G HA3 3.671 - 51 G C 170.500 - 52 K N 119.500 - 52 K HN 7.590 - 52 K CA 53.528 - 52 K HA 5.021 - 52 K CB 35.428 - 52 K C 175.800 - 53 D N 123.200 - 53 D HN 8.530 - 53 D CA 55.528 - 53 D HA 5.341 - 53 D CB 41.228 - 53 D C 178.000 - 54 V N 120.100 - 54 V HN 9.150 - 54 V CA 60.328 - 54 V HA 4.751 - 54 V CB 32.228 - 54 V C 177.100 - 55 S N 120.100 - 55 S HN 8.920 - 55 S CA 59.728 - 55 S HA 3.941 - 55 S CB 63.628 - 56 I N 112.700 - 56 I HN 8.500 - 56 I CA 61.328 - 56 I HA 4.831 - 56 I CB 39.628 - 57 E CA 57.728 - 57 E HA 4.271 - 57 E CB 32.228 - 57 E C 175.400 - 58 N N 117.300 - 58 N HN 9.370 - 58 N CA 53.928 - 58 N HA 4.341 - 58 N CB 37.428 - 58 N C 175.400 - 59 L N 119.900 - 59 L HN 8.980 - 59 L CA 53.928 - 59 L HA 4.711 - 59 L CB 44.228 - 59 L C 176.600 - 60 H N 120.400 - 60 H HN 6.910 - 60 H CA 56.128 - 60 H HA 4.551 - 60 H CB 30.628 - 60 H C 176.100 - 61 Q N 112.700 - 61 Q HN 8.230 - 61 Q CA 55.828 - 61 Q HA 3.891 - 61 Q CB 25.728 - 61 Q C 176.600 - 62 G N 111.100 - 62 G HN 8.140 - 62 G CA 44.828 - 62 G HA2 4.141 - 62 G HA3 3.681 - 62 G C 175.700 - 63 Y N 121.900 - 63 Y HN 8.100 - 63 Y CA 60.328 - 63 Y HA 4.131 - 63 Y CB 38.028 - 63 Y C 175.700 - 64 T N 109.100 - 64 T HN 8.350 - 64 T CA 62.628 - 64 T HA 4.651 - 64 T CB 70.428 - 64 T C 174.300 - 65 H N 122.200 - 65 H HN 8.700 - 65 H CA 56.528 - 65 H HA 5.561 - 65 H CB 36.428 - 65 H C 172.700 - 66 I N 119.000 - 66 I HN 8.390 - 66 I CA 58.128 - 66 I HA 5.151 - 66 I CB 41.628 - 66 I C 171.500 - 67 F N 123.900 - 67 F HN 9.160 - 67 F CA 56.128 - 67 F HA 4.871 - 67 F CB 41.628 - 67 F C 174.400 - 68 E N 124.500 - 68 E HN 8.860 - 68 E CA 54.828 - 68 E HA 5.281 - 68 E CB 32.828 - 68 E C 175.100 - 69 S N 124.600 - 69 S HN 9.270 - 69 S CA 57.128 - 69 S HA 5.591 - 69 S CB 65.828 - 69 S C 173.600 - 70 T N 118.400 - 70 T HN 7.730 - 70 T CA 63.228 - 70 T HA 4.751 - 70 T CB 70.428 - 70 T C 171.100 - 71 F N 123.100 - 71 F HN 8.800 - 71 F CA 56.528 - 71 F HA 4.761 - 71 F CB 44.528 - 71 F C 176.000 - 72 E N 119.100 - 72 E HN 10.440 - 72 E CA 58.128 - 72 E HA 4.251 - 72 E CB 30.628 - 72 E C 176.200 - 73 S N 106.900 - 73 S HN 7.260 - 73 S CA 57.128 - 73 S HA 4.831 - 73 S CB 66.228 - 73 S C 174.300 - 74 K N 120.800 - 74 K HN 9.400 - 74 K CA 59.728 - 74 K HA 3.931 - 74 K CB 31.928 - 74 K C 179.200 - 75 E N 123.100 - 75 E HN 9.030 - 75 E CA 60.728 - 75 E HA 4.021 - 75 E CB 28.028 - 75 E C 179.000 - 76 A N 123.400 - 76 A HN 7.830 - 76 A CA 54.528 - 76 A HA 4.291 - 76 A CB 20.228 - 76 A C 179.200 - 77 V N 117.800 - 77 V HN 6.960 - 77 V CA 65.828 - 77 V HA 2.341 - 77 V CB 30.628 - 77 V C 177.600 - 78 A N 120.500 - 78 A HN 7.060 - 78 A CA 55.228 - 78 A HA 3.921 - 78 A CB 17.328 - 78 A C 180.600 - 79 E N 119.300 - 79 E HN 7.620 - 79 E CA 59.428 - 79 E HA 4.021 - 79 E CB 29.928 - 79 E C 179.100 - 80 Y N 122.100 - 80 Y HN 7.840 - 80 Y CA 60.728 - 80 Y HA 4.221 - 80 Y CB 39.028 - 80 Y C 176.200 - 81 I N 118.600 - 81 I HN 8.190 - 81 I CA 63.228 - 81 I HA 2.711 - 81 I CB 37.428 - 81 I C 178.600 - 82 A N 118.900 - 82 A HN 6.970 - 82 A CA 51.628 - 82 A HA 4.311 - 82 A CB 19.628 - 82 A C 176.700 - 83 H N 125.200 - 83 H HN 7.720 - 83 H CA 56.828 - 83 H HA 4.551 - 83 H CB 31.928 - 84 P CA 65.528 - 84 P HA 4.281 - 84 P CB 32.528 - 84 P C 179.300 - 85 A N 124.000 - 85 A HN 11.580 - 85 A CA 54.828 - 85 A HA 4.421 - 85 A CB 18.028 - 86 H N 118.400 - 86 H HN 7.700 - 86 H CA 60.028 - 86 H HA 4.241 - 86 H CB 28.928 - 86 H C 175.700 - 87 V N 120.200 - 87 V HN 8.260 - 87 V CA 67.128 - 87 V HA 3.301 - 87 V CB 31.928 - 87 V C 179.100 - 88 E N 118.300 - 88 E HN 7.980 - 88 E CA 59.428 - 88 E HA 4.031 - 88 E CB 29.928 - 88 E C 178.500 - 89 F N 119.200 - 89 F HN 7.280 - 89 F CA 61.328 - 89 F HA 4.231 - 89 F CB 39.928 - 89 F C 176.700 - 90 A N 121.800 - 90 A HN 9.250 - 90 A CA 55.228 - 90 A HA 3.611 - 90 A CB 17.328 - 90 A C 179.400 - 91 T N 111.500 - 91 T HN 7.400 - 91 T CA 66.228 - 91 T HA 3.821 - 91 T CB 69.428 - 91 T C 176.800 - 92 I N 120.700 - 92 I HN 6.760 - 92 I CA 63.228 - 92 I HA 3.801 - 92 I CB 38.328 - 92 I C 178.400 - 93 F N 123.400 - 93 F HN 8.550 - 93 F CA 60.728 - 93 F HA 3.961 - 93 F CB 40.628 - 93 F C 177.800 - 94 L N 116.400 - 94 L HN 8.800 - 94 L CA 57.728 - 94 L HA 3.711 - 94 L CB 40.328 - 94 L C 180.500 - 95 G N 103.500 - 95 G HN 7.070 - 95 G CA 46.128 - 95 G HA2 3.891 - 95 G HA3 4.091 - 95 G C 174.800 - 96 S N 114.800 - 96 S HN 7.570 - 96 S CA 59.028 - 96 S HA 4.641 - 96 S CB 64.528 - 96 S C 172.700 - 97 L N 120.100 - 97 L HN 7.120 - 97 L CA 53.928 - 97 L HA 4.661 - 97 L CB 41.928 - 97 L C 176.700 - 98 D N 121.700 - 98 D HN 8.750 - 98 D CA 54.528 - 98 D HA 4.711 - 98 D CB 42.528 - 98 D C 175.800 - 99 K N 116.200 - 99 K HN 7.260 - 99 K CA 55.828 - 99 K HA 4.541 - 99 K CB 35.428 - 99 K C 173.900 - 100 V N 117.800 - 100 V HN 7.960 - 100 V CA 60.328 - 100 V HA 5.401 - 100 V CB 35.428 - 100 V C 172.300 - 101 L N 132.900 - 101 L HN 8.750 - 101 L CA 55.228 - 101 L HA 5.161 - 101 L CB 45.528 - 101 L C 175.100 - 102 V N 124.700 - 102 V HN 7.550 - 102 V CA 60.728 - 102 V HA 5.401 - 102 V CB 35.428 - 102 V C 175.400 - 103 I N 125.500 - 103 I HN 8.790 - 103 I CA 58.728 - 103 I HA 4.661 - 103 I CB 42.528 - 103 I C 175.100 - 104 D N 122.100 - 104 D HN 8.360 - 104 D CA 52.228 - 104 D HA 6.451 - 104 D CB 44.528 - 104 D C 175.700 - 105 Y N 117.500 - 105 Y HN 9.270 - 105 Y CA 55.828 - 105 Y HA 5.121 - 105 Y CB 41.628 - 105 Y C 171.500 - 106 K N 123.900 - 106 K HN 8.890 - 106 K CA 51.928 - 106 K HA 5.111 - 106 K CB 33.528 - 107 P CA 63.628 - 107 P HA 3.891 - 107 P CB 30.928 - 107 P C 176.700 - 108 T N 123.200 - 108 T HN 9.220 - 108 T CA 62.628 - 108 T HA 4.461 - 108 T CB 70.428 - 108 T C 172.800 - 109 S N 121.400 - 109 S HN 8.640 - 109 S CA 57.428 - 109 S HA 5.031 - 109 S CB 64.528 - 109 S C 174.300 - 110 V N 123.600 - 110 V HN 9.090 - 110 V CA 62.028 - 110 V HA 4.471 - 110 V CB 33.528 - 110 V C 175.800 - 111 S N 123.500 - 111 S HN 8.700 - 111 S CA 57.728 - 111 S HA 4.651 - 111 S CB 63.628 - 111 S C 173.300 - -S2 -11 0.878788876565 V -12 0.890846290307 K -13 0.906719419085 H -14 0.920644284234 V -15 0.924352763897 L -16 0.921482727034 L -17 0.901842230076 A -18 0.83379686053 S -19 0.790614628807 F -20 0.75806031783 K -21 0.768684849974 D -22 0.7542988684 G -23 0.764718586729 V -24 0.793429898987 S -25 0.838768189053 P -26 0.874098553999 E -27 0.887305901964 K -28 0.911054377829 I -29 0.912322527232 E -30 0.907638483197 E -31 0.8965513349 L -32 0.892233239297 I -33 0.892312379573 K -34 0.895759684859 G -35 0.906459861754 Y -36 0.907008111121 A -37 0.888643649135 N -38 0.871285386904 L -39 0.850878399465 V -40 0.817463444394 N -41 0.808515187018 L -42 0.808160997455 I -43 0.838799366897 E -44 0.79394618554 P -46 0.794194198938 K -47 0.852837903109 A -48 0.881505234351 F -49 0.893580455498 H -50 0.902159969344 W -51 0.89618307667 G -52 0.89440599869 K -53 0.881284021274 D -54 0.863871524784 V -55 0.834877366113 S -56 0.813876917347 I -57 0.800119390964 E -58 0.799278379589 N -59 0.806262447367 L -60 0.809015183634 H -61 0.80794529747 Q -62 0.791107270554 G -63 0.801960056345 Y -64 0.832613000553 T -65 0.879776673818 H -66 0.903604514313 I -67 0.900479174258 F -68 0.898741284015 E -69 0.890479030512 S -70 0.869274682986 T -71 0.840007166689 F -72 0.836617078242 E -73 0.860458719156 S -74 0.888385271413 K -75 0.90462255245 E -76 0.907917331071 A -77 0.91933762529 V -78 0.908264498738 A -79 0.901025166857 E -80 0.880631780644 Y -81 0.884477968678 I -82 0.877630869904 A -83 0.887478092596 H -84 0.887404607171 P -85 0.90104441424 A -86 0.908413755418 H -87 0.91331085497 V -88 0.909476897421 E -89 0.903711570301 F -90 0.899052836956 A -91 0.895170033486 T -92 0.89375839034 I -93 0.884142826703 F -94 0.865108567336 L -95 0.826294005381 G -96 0.79943703621 S -97 0.79861807799 L -98 0.833280088324 D -99 0.876404030192 K -100 0.908766691879 V -101 0.913627778343 L -102 0.915210664335 V -103 0.91270880653 I -104 0.918825117472 D -105 0.912476087867 Y -106 0.89400047575 K -107 0.85950285103 P -108 0.829315129079 T -109 0.798329511379 S -110 0.77526852882 V -111 0.760871117664 S - -pH -6.50 diff --git a/train_model/shifts/5856.tab b/train_model/shifts/5856.tab deleted file mode 100644 index d36b023..0000000 --- a/train_model/shifts/5856.tab +++ /dev/null @@ -1,769 +0,0 @@ -REMARK 49 S HN 8.110 17.327 10.668 -REMARK 49 S N 117.430 17.327 10.668 -REMARK 49 S CA 59.140 17.327 10.668 -REMARK 49 S CB 63.870 17.327 10.668 -REMARK 49 S C 174.325 17.327 10.668 -REMARK 50 H HN 8.570 18.540 10.668 -REMARK 50 H N 121.580 18.540 10.668 -REMARK 50 H CA 57.785 18.540 10.668 -REMARK 50 H CB 28.270 18.540 10.668 -REMARK 50 H C 176.990 18.540 10.668 -REMARK 51 G HN 8.920 18.357 10.668 -REMARK 51 G N 116.290 18.357 10.668 -REMARK 51 G CA 45.140 18.357 10.668 -REMARK 51 G C 174.130 18.357 10.668 - -DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH -DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL -DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 V CA 57.900 - 1 V C 178.050 - 2 L HN 7.010 - 2 L N 116.590 - 2 L CA 54.540 - 2 L CB 41.320 - 2 L C 176.470 - 3 S HN 9.750 - 3 S N 122.080 - 3 S CA 56.630 - 3 S C 173.470 - 4 P CA 66.340 - 4 P C 179.440 - 5 A HN 7.900 - 5 A N 119.940 - 5 A CA 54.850 - 5 A C 179.895 - 6 D HN 8.060 - 6 D N 118.380 - 6 D CA 57.400 - 6 D C 178.720 - 7 K HN 8.080 - 7 K N 119.050 - 7 K CA 61.075 - 7 K CB 32.160 - 7 K C 178.410 - 8 T HN 7.990 - 8 T N 116.110 - 8 T CA 66.630 - 8 T CB 68.670 - 8 T C 176.740 - 9 N HN 8.280 - 9 N N 121.210 - 9 N CA 55.450 - 9 N CB 37.890 - 9 N C 177.690 - 10 V HN 8.420 - 10 V N 119.870 - 10 V CA 67.125 - 10 V CB 31.490 - 10 V C 177.090 - 11 K HN 7.980 - 11 K N 118.710 - 11 K CA 60.200 - 11 K CB 32.400 - 11 K C 180.015 - 12 A HN 8.140 - 12 A N 121.940 - 12 A CA 54.790 - 12 A CB 18.010 - 12 A C 180.675 - 13 A HN 8.190 - 13 A N 120.990 - 13 A CA 55.350 - 13 A CB 18.040 - 13 A C 179.305 - 14 W HN 9.030 - 14 W N 117.860 - 14 W CA 59.720 - 14 W CB 28.920 - 14 W C 179.595 - 15 G HN 7.970 - 15 G N 106.180 - 15 G CA 46.010 - 15 G C 175.980 - 16 K HN 7.250 - 16 K N 120.260 - 16 K CA 56.735 - 16 K CB 31.705 - 16 K C 178.490 - 17 V HN 7.440 - 17 V N 121.220 - 17 V CA 66.330 - 17 V CB 30.865 - 17 V C 177.470 - 18 G HN 7.110 - 18 G N 103.020 - 18 G CA 46.310 - 18 G C 176.110 - 19 A CA 53.230 - 19 A CB 18.000 - 19 A C 178.050 - 20 H HN 7.730 - 20 H N 115.450 - 20 H CA 55.480 - 20 H CB 28.595 - 20 H C 173.705 - 21 A HN 6.940 - 21 A N 122.020 - 21 A CA 56.350 - 21 A CB 18.350 - 21 A C 178.135 - 22 G HN 8.410 - 22 G N 104.690 - 22 G CA 46.730 - 22 G C 176.330 - 23 E HN 7.690 - 23 E N 124.370 - 23 E CA 58.925 - 23 E CB 28.705 - 23 E C 179.650 - 24 Y HN 7.950 - 24 Y N 121.080 - 24 Y CA 57.040 - 24 Y CB 34.470 - 24 Y C 178.410 - 25 G HN 8.760 - 25 G N 107.830 - 25 G CA 45.930 - 25 G C 174.330 - 26 A HN 7.700 - 26 A N 121.460 - 26 A CA 54.735 - 26 A CB 18.970 - 26 A C 178.340 - 27 E HN 7.820 - 27 E N 119.690 - 27 E CA 58.980 - 27 E CB 29.190 - 27 E C 177.915 - 28 A HN 8.290 - 28 A N 121.890 - 28 A CA 55.700 - 28 A CB 17.440 - 28 A C 179.010 - 29 L HN 7.000 - 29 L N 115.810 - 29 L CA 57.265 - 29 L CB 40.405 - 29 L C 176.175 - 30 E HN 7.760 - 30 E N 118.270 - 30 E CA 60.190 - 30 E CB 29.260 - 30 E C 179.470 - 31 R HN 8.630 - 31 R N 116.430 - 31 R CA 60.395 - 31 R CB 29.290 - 31 R C 178.220 - 32 M HN 7.900 - 32 M N 123.270 - 32 M CA 60.305 - 32 M CB 32.220 - 32 M C 177.145 - 33 F HN 8.360 - 33 F N 118.510 - 33 F CA 58.330 - 33 F CB 37.700 - 33 F C 178.120 - 34 L HN 7.610 - 34 L N 114.110 - 34 L CA 56.480 - 34 L CB 43.020 - 34 L C 179.020 - 35 S HN 7.900 - 35 S N 113.110 - 35 S CA 62.710 - 35 S CB 64.010 - 35 S C 173.360 - 36 F HN 8.310 - 36 F N 117.910 - 36 F CA 54.290 - 36 F CB 38.920 - 37 P CA 65.440 - 37 P C 179.660 - 38 T HN 8.300 - 38 T N 113.010 - 38 T CA 65.645 - 38 T C 178.020 - 39 T HN 8.810 - 39 T N 115.110 - 39 T CA 66.480 - 39 T CB 70.810 - 39 T C 177.050 - 40 K HN 7.690 - 40 K N 118.460 - 40 K CA 59.585 - 40 K CB 31.920 - 40 K C 179.875 - 41 T HN 7.730 - 41 T N 111.200 - 41 T CA 64.330 - 41 T C 175.220 - 42 Y HN 7.420 - 42 Y N 117.120 - 42 Y CA 60.300 - 42 Y CB 39.130 - 42 Y C 173.855 - 43 F HN 7.760 - 43 F N 117.090 - 43 F CA 55.040 - 43 F CB 39.580 - 43 F C 173.960 - 44 P CA 65.330 - 44 P CB 31.280 - 44 P C 177.270 - 45 H HN 9.470 - 45 H N 116.840 - 45 H CA 55.275 - 45 H CB 29.585 - 45 H C 175.480 - 46 F HN 7.440 - 46 F N 122.760 - 46 F CA 55.640 - 46 F CB 39.860 - 46 F C 175.700 - 47 D HN 7.830 - 47 D N 119.400 - 47 D CA 53.345 - 47 D CB 39.775 - 47 D C 176.300 - 48 L HN 8.470 - 48 L N 128.220 - 48 L CA 53.380 - 48 L CB 40.530 - 48 L C 177.045 - 52 S HN 7.370 - 52 S N 114.730 - 52 S CA 56.880 - 52 S CB 64.530 - 52 S C 176.430 - 53 A HN 9.010 - 53 A N 131.580 - 53 A CA 54.670 - 53 A C 180.800 - 54 Q HN 8.210 - 54 Q N 120.070 - 54 Q CA 58.720 - 54 Q CB 28.520 - 54 Q C 179.300 - 55 V HN 7.450 - 55 V N 121.980 - 55 V CA 67.235 - 55 V CB 31.715 - 55 V C 177.480 - 56 K HN 7.660 - 56 K N 120.220 - 56 K CA 59.770 - 56 K CB 31.825 - 56 K C 180.230 - 57 G HN 8.170 - 57 G N 106.200 - 57 G CA 46.030 - 57 G C 176.625 - 58 H HN 8.090 - 58 H N 124.610 - 58 H CA 59.825 - 58 H CB 30.885 - 58 H C 177.190 - 59 G HN 8.480 - 59 G N 105.800 - 59 G CA 45.625 - 59 G C 174.925 - 60 K HN 7.000 - 60 K N 120.280 - 60 K CA 59.380 - 60 K CB 31.925 - 60 K C 177.320 - 61 K HN 6.890 - 61 K N 118.490 - 61 K CA 60.075 - 61 K CB 31.850 - 61 K C 180.385 - 62 V HN 7.660 - 62 V N 120.500 - 62 V CA 66.930 - 62 V CB 31.320 - 62 V C 177.460 - 63 A HN 8.080 - 63 A N 120.930 - 63 A CA 55.730 - 63 A CB 19.135 - 63 A C 179.875 - 64 D HN 8.820 - 64 D N 119.910 - 64 D CA 57.425 - 64 D CB 39.605 - 64 D C 179.730 - 65 A HN 8.250 - 65 A N 124.610 - 65 A CA 55.340 - 65 A CB 19.840 - 65 A C 180.520 - 66 L HN 8.400 - 66 L N 119.480 - 66 L CA 57.995 - 66 L CB 41.360 - 66 L C 178.565 - 67 T HN 9.060 - 67 T N 118.340 - 67 T CA 67.020 - 67 T CB 68.645 - 67 T C 176.940 - 68 N HN 8.060 - 68 N N 121.440 - 68 N CA 56.365 - 68 N CB 38.595 - 68 N C 177.240 - 69 A HN 8.470 - 69 A N 123.330 - 69 A CA 55.895 - 69 A CB 18.040 - 69 A C 178.115 - 70 V HN 8.160 - 70 V N 116.870 - 70 V CA 66.945 - 70 V CB 31.960 - 70 V C 178.550 - 71 A HN 7.630 - 71 A N 120.300 - 71 A CA 54.045 - 71 A CB 18.010 - 71 A C 178.520 - 72 H HN 7.620 - 72 H N 116.240 - 72 H CA 54.860 - 72 H CB 28.260 - 72 H C 176.390 - 73 V HN 6.600 - 73 V N 120.120 - 73 V CA 65.325 - 73 V CB 31.980 - 73 V C 176.290 - 74 D HN 8.190 - 74 D N 119.670 - 74 D CA 55.130 - 74 D CB 40.915 - 74 D C 175.655 - 75 D HN 8.270 - 75 D N 122.600 - 75 D CA 52.900 - 75 D CB 41.280 - 75 D C 175.870 - 76 M HN 8.600 - 76 M N 122.000 - 76 M CA 61.810 - 76 M CB 32.560 - 76 M C 174.960 - 77 P CA 66.050 - 77 P C 178.830 - 78 N HN 7.360 - 78 N N 113.160 - 78 N CA 55.520 - 78 N CB 38.595 - 78 N C 177.500 - 79 A HN 7.840 - 79 A N 122.150 - 79 A CA 54.735 - 79 A CB 18.340 - 79 A C 179.255 - 80 L HN 8.010 - 80 L N 113.820 - 80 L CA 53.740 - 80 L CB 41.235 - 80 L C 177.255 - 81 S HN 7.030 - 81 S N 116.780 - 81 S CA 62.130 - 81 S C 175.860 - 82 A HN 8.550 - 82 A N 122.360 - 82 A CA 54.980 - 82 A C 180.910 - 83 L HN 7.450 - 83 L N 118.040 - 83 L CA 55.970 - 83 L CB 41.660 - 83 L C 180.440 - 84 S HN 8.170 - 84 S N 121.460 - 84 S CA 60.550 - 84 S C 175.800 - 85 D HN 7.510 - 85 D N 121.710 - 85 D CA 57.415 - 85 D C 174.660 - 86 L HN 7.310 - 86 L N 125.290 - 86 L CA 57.445 - 86 L C 177.140 - 87 H HN 7.120 - 87 H N 112.120 - 87 H CA 60.830 - 87 H C 174.390 - 88 A CA 53.260 - 88 A C 177.970 - 89 H HN 7.140 - 89 H N 115.100 - 89 H CA 57.900 - 89 H CB 30.770 - 89 H C 176.050 - 90 K HN 7.320 - 90 K N 117.260 - 90 K CA 58.650 - 90 K CB 32.240 - 90 K C 178.380 - 91 L CA 55.630 - 91 L C 176.910 - 92 R HN 6.420 - 92 R N 112.030 - 92 R CA 57.050 - 92 R CB 28.890 - 92 R C 174.340 - 93 V HN 7.500 - 93 V N 116.070 - 93 V CA 63.520 - 93 V CB 28.360 - 93 V C 176.940 - 94 D HN 7.670 - 94 D N 129.790 - 94 D CA 52.600 - 95 P CA 64.870 - 95 P C 179.860 - 96 V HN 8.820 - 96 V N 119.920 - 96 V CA 66.005 - 96 V C 178.660 - 97 N HN 8.260 - 97 N N 116.530 - 97 N CA 56.530 - 97 N CB 40.220 - 97 N C 177.680 - 98 F HN 7.800 - 98 F N 118.590 - 98 F CA 62.705 - 98 F CB 37.110 - 98 F C 179.520 - 99 K HN 7.390 - 99 K N 121.140 - 99 K CA 59.340 - 99 K CB 31.690 - 99 K C 179.815 - 100 L HN 7.260 - 100 L N 119.620 - 100 L CA 57.505 - 100 L CB 39.155 - 100 L C 179.360 - 101 L HN 8.110 - 101 L N 120.870 - 101 L CA 58.570 - 101 L CB 41.000 - 101 L C 178.910 - 102 S HN 8.280 - 102 S N 114.970 - 102 S CA 63.695 - 102 S C 175.000 - 103 H HN 7.720 - 103 H N 119.850 - 103 H CA 59.745 - 103 H CB 30.840 - 103 H C 176.495 - 104 C HN 7.800 - 104 C N 114.970 - 104 C CA 65.645 - 104 C CB 27.820 - 104 C C 177.590 - 105 L HN 8.830 - 105 L N 125.180 - 105 L CA 58.450 - 105 L C 177.440 - 106 L CA 58.900 - 106 L C 177.890 - 107 V HN 8.140 - 107 V N 117.650 - 107 V CA 66.855 - 107 V CB 32.070 - 107 V C 176.215 - 108 T HN 7.090 - 108 T N 115.000 - 108 T CA 67.685 - 108 T CB 68.990 - 108 T C 175.940 - 109 L HN 7.950 - 109 L N 120.510 - 109 L CA 58.300 - 109 L CB 40.960 - 109 L C 177.550 - 110 A HN 7.800 - 110 A N 121.870 - 110 A CA 55.045 - 110 A CB 17.930 - 110 A C 177.995 - 111 A HN 7.360 - 111 A N 113.540 - 111 A CA 53.200 - 111 A CB 17.595 - 111 A C 179.555 - 112 H HN 7.160 - 112 H N 112.490 - 112 H CA 57.070 - 112 H CB 30.750 - 112 H C 174.760 - 113 L HN 8.140 - 113 L N 121.270 - 113 L CA 52.290 - 113 L C 173.600 - 114 P CA 65.660 - 114 P CB 30.400 - 114 P C 180.250 - 115 A HN 8.250 - 115 A N 118.860 - 115 A CA 54.260 - 115 A CB 18.260 - 115 A C 179.270 - 116 E HN 7.650 - 116 E N 114.050 - 116 E CA 56.645 - 116 E CB 29.165 - 116 E C 177.575 - 117 F HN 7.570 - 117 F N 123.000 - 117 F CA 57.445 - 117 F CB 37.400 - 117 F C 175.190 - 118 T HN 7.820 - 118 T N 115.010 - 118 T CA 60.320 - 118 T CB 67.670 - 118 T C 173.360 - 119 P CA 66.680 - 119 P CB 31.610 - 119 P C 176.600 - 120 A HN 8.280 - 120 A N 116.230 - 120 A CA 54.700 - 120 A CB 18.510 - 120 A C 180.275 - 121 V HN 7.210 - 121 V N 120.100 - 121 V CA 67.260 - 121 V CB 31.770 - 121 V C 176.985 - 122 H HN 8.360 - 122 H N 121.830 - 122 H CA 57.415 - 122 H CB 32.235 - 122 H C 177.390 - 123 A HN 7.880 - 123 A N 120.310 - 123 A CA 55.600 - 123 A CB 18.010 - 123 A C 179.645 - 124 S HN 8.040 - 124 S N 115.620 - 124 S CA 62.845 - 124 S C 175.910 - 125 L HN 9.080 - 125 L N 121.470 - 125 L CA 58.035 - 125 L CB 42.895 - 125 L C 178.750 - 126 D HN 8.580 - 126 D N 120.750 - 126 D CA 58.750 - 126 D CB 43.010 - 126 D C 178.980 - 127 K HN 7.910 - 127 K N 118.470 - 127 K CA 59.730 - 127 K C 180.245 - 128 F HN 8.810 - 128 F N 122.290 - 128 F CA 61.060 - 128 F CB 39.860 - 128 F C 176.590 - 129 L HN 8.920 - 129 L N 121.110 - 129 L CA 57.880 - 129 L CB 39.930 - 129 L C 180.350 - 130 A HN 8.500 - 130 A N 125.530 - 130 A CA 55.385 - 130 A CB 17.760 - 130 A C 180.465 - 131 S HN 8.110 - 131 S N 118.400 - 131 S CA 62.630 - 131 S C 176.860 - 132 V HN 8.140 - 132 V N 123.100 - 132 V CA 66.845 - 132 V CB 32.070 - 132 V C 177.800 - 133 S HN 8.130 - 133 S N 115.260 - 133 S CA 63.005 - 133 S C 175.690 - 134 T HN 8.070 - 134 T N 119.820 - 134 T CA 66.545 - 134 T CB 68.520 - 134 T C 176.030 - 135 V HN 7.380 - 135 V N 122.480 - 135 V CA 66.850 - 135 V C 178.550 - 136 L C 175.270 - 137 T HN 6.670 - 137 T N 102.520 - 137 T CA 60.410 - 137 T C 175.190 - 138 S HN 7.110 - 138 S N 118.180 - 138 S CA 59.540 - 138 S C 180.660 - -S2 -1 0.850891319448 V -2 0.859018768551 L -3 0.873666568808 S -4 0.89260009571 P -5 0.905139883976 A -6 0.918172383064 D -7 0.915070875138 K -8 0.910863848462 T -9 0.90429776724 N -10 0.905807340312 V -11 0.908877237377 K -12 0.904989252805 A -13 0.89091169062 A -14 0.869827025234 W -15 0.852973111821 G -16 0.852751206867 K -17 0.860522549635 V -18 0.851127780547 G -19 0.833120870349 A -20 0.821356746973 H -21 0.847312090457 A -22 0.873890923281 G -23 0.891821775967 E -24 0.864763836679 Y -25 0.841670105308 G -26 0.83516142624 A -27 0.857895447146 E -28 0.886496764754 A -29 0.905470971286 L -30 0.916265435799 E -31 0.91112352897 R -32 0.895672701193 M -33 0.873034270142 F -34 0.862028679993 L -35 0.857609237425 S -36 0.865816399781 F -37 0.880350270167 P -38 0.900870954875 T -39 0.910480195673 T -40 0.905530821608 K -41 0.875245499306 T -42 0.849170652915 Y -43 0.816539423669 F -44 0.809183402065 P -45 0.798313971099 H -46 0.808382689628 F -47 0.816781472971 D -48 0.836846634531 L -52 0.873225022089 S -53 0.888140000192 A -54 0.901989130963 Q -55 0.907151059983 V -56 0.910502930093 K -57 0.893337411587 G -58 0.885483728154 H -59 0.879354597161 G -60 0.897796787434 K -61 0.912821900889 K -62 0.923301930955 V -63 0.922204646765 A -64 0.915753985075 D -65 0.907481137766 A -66 0.902845059999 L -67 0.903031917522 T -68 0.899603266735 N -69 0.890919029649 A -70 0.879512298456 V -71 0.864411833232 A -72 0.854248704521 H -73 0.843712773968 V -74 0.858089676524 D -75 0.874295928505 D -76 0.901552482131 M -77 0.900418960729 P -78 0.889651664132 N -79 0.873472747785 A -80 0.873191824567 L -81 0.882799527409 S -82 0.882333596458 A -83 0.877882451927 L -84 0.866678178525 S -85 0.878626572083 D -86 0.882995685152 L -87 0.898405135522 H -88 0.891075232665 A -89 0.89058500284 H -90 0.883437440335 K -91 0.8806241126 L -92 0.885488939057 R -93 0.888641927916 V -94 0.900463500319 D -95 0.905015106896 P -96 0.917316943501 V -97 0.924900002912 N -98 0.930965240814 F -99 0.923726070736 K -100 0.912812766202 L -101 0.905930979626 L -102 0.914849024578 S -103 0.924028378187 H -104 0.924014052536 C -105 0.893062037489 L -106 0.883867345258 L -107 0.880400426075 V -108 0.896891794592 T -109 0.883861770373 L -110 0.873538433279 A -111 0.860269323005 A -112 0.864272043827 H -113 0.861926343712 L -114 0.864925648329 P -115 0.842494077022 A -116 0.81097108933 E -117 0.783340901452 F -118 0.791958610885 T -119 0.828914820371 P -120 0.873170927014 A -121 0.898536350971 V -122 0.906184589014 H -123 0.902102573457 A -124 0.907193232976 S -125 0.916154957376 L -126 0.929444715789 D -127 0.925341270632 K -128 0.913855076998 F -129 0.908692684878 L -130 0.906164479977 A -131 0.908240925597 S -132 0.905289015361 V -133 0.909949801323 S -134 0.91639958454 T -135 0.919443930158 V -136 0.922086380393 L -137 0.92159779728 T -138 0.92479278656 S - -pH -1.00 diff --git a/train_model/shifts/5863.tab b/train_model/shifts/5863.tab deleted file mode 100644 index 6f58ec4..0000000 --- a/train_model/shifts/5863.tab +++ /dev/null @@ -1,1375 +0,0 @@ - -DATA SEQUENCE AEAAKPATAA DSKAAFKNDD QKSAYALGAS LGRYMENSLK EQEKLGIKLD -DATA SEQUENCE KDQLIAGVQD AFADKSKLSD QEIEQTLQAF EARVKSSAQA KMEKDAADNE -DATA SEQUENCE AKGKEYREKF AKEKGVKTSS TGLVYQVVEA GKGEAPKDSD TVVVNYKGTL -DATA SEQUENCE IDGKEFDNSY TRGEPLSFRL DGVIPGWTEG LKNIKKGGKI KLVIPPELAY -DATA SEQUENCE GKAGVPGIPP NSTLVFDVEL LDVKPAPKAD AKPEADAKAA DSAKK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 E CA 55.795 - 2 E C 176.132 - 2 E CB 29.775 - 3 A HN 8.415 - 3 A N 126.499 - 3 A CA 51.905 - 3 A C 177.357 - 3 A CB 19.125 - 4 A HN 8.239 - 4 A N 124.187 - 4 A CA 51.905 - 4 A C 177.478 - 4 A CB 19.125 - 5 K HN 8.255 - 5 K N 122.645 - 5 K CA 53.795 - 5 K C 174.725 - 5 K CB 32.185 - 6 P CA 62.615 - 6 P C 176.835 - 6 P CB 31.635 - 7 A HN 8.412 - 7 A N 124.958 - 7 A CA 52.345 - 7 A C 178.101 - 7 A CB 19.015 - 8 T HN 8.042 - 8 T N 113.589 - 8 T CA 60.825 - 8 T C 174.565 - 8 T CB 69.975 - 9 A HN 8.280 - 9 A N 126.692 - 9 A CA 52.575 - 9 A C 177.799 - 9 A CB 19.015 - 10 A HN 8.132 - 10 A N 122.969 - 10 A CA 52.575 - 10 A C 177.853 - 10 A CB 19.015 - 11 D HN 8.075 - 11 D N 119.376 - 11 D CA 53.915 - 11 D C 176.427 - 11 D CB 40.785 - 12 S HN 8.129 - 12 S N 117.190 - 12 S CA 58.555 - 12 S C 174.920 - 12 S CB 63.035 - 13 K HN 8.257 - 13 K N 123.279 - 13 K CA 56.255 - 13 K C 176.487 - 13 K CB 32.275 - 14 A HN 7.957 - 14 A N 124.520 - 14 A CA 52.015 - 14 A C 177.150 - 14 A CB 18.925 - 15 A HN 7.845 - 15 A N 123.539 - 15 A CA 52.285 - 15 A C 176.929 - 15 A CB 19.555 - 16 F HN 7.721 - 16 F N 116.683 - 16 F CA 56.615 - 16 F C 176.246 - 16 F CB 40.735 - 17 K HN 8.705 - 17 K N 121.974 - 17 K CA 57.535 - 17 K C 176.266 - 17 K CB 33.725 - 18 N HN 7.439 - 18 N N 110.636 - 18 N CA 52.025 - 18 N C 175.663 - 18 N CB 39.805 - 19 D HN 8.764 - 19 D N 120.076 - 19 D CA 56.865 - 19 D C 178.456 - 19 D CB 40.465 - 20 D HN 8.327 - 20 D N 123.946 - 20 D CA 57.625 - 20 D C 179.862 - 20 D CB 39.415 - 21 Q HN 8.205 - 21 Q N 121.498 - 21 Q CA 59.485 - 21 Q C 177.110 - 21 Q CB 29.995 - 22 K HN 7.445 - 22 K N 119.533 - 22 K CA 59.485 - 22 K C 178.134 - 22 K CB 32.965 - 23 S HN 8.252 - 23 S N 114.546 - 23 S CA 62.555 - 23 S C 174.599 - 24 A HN 7.086 - 24 A N 122.514 - 24 A CA 54.965 - 24 A C 178.174 - 24 A CB 20.015 - 25 Y HN 7.854 - 25 Y N 118.596 - 25 Y CA 61.435 - 25 Y C 177.973 - 25 Y CB 38.815 - 26 A HN 8.502 - 26 A N 120.034 - 26 A CA 55.315 - 26 A C 178.978 - 26 A CB 17.955 - 27 L HN 8.073 - 27 L N 120.009 - 27 L CA 58.215 - 27 L C 175.081 - 27 L CB 41.735 - 28 G HN 8.104 - 28 G N 108.026 - 28 G CA 47.065 - 28 G C 175.041 - 29 A HN 9.907 - 29 A N 125.526 - 29 A CA 54.265 - 29 A C 180.364 - 29 A CB 17.455 - 31 L CA 57.825 - 31 L C 179.480 - 32 G HN 8.982 - 32 G N 107.901 - 32 G CA 46.945 - 32 G C 175.302 - 33 R HN 8.531 - 33 R N 122.429 - 33 R CA 58.315 - 33 R C 178.717 - 33 R CB 29.285 - 34 Y HN 7.933 - 34 Y N 121.439 - 34 Y CA 61.305 - 34 Y C 177.110 - 34 Y CB 38.265 - 36 E CA 56.075 - 36 E C 176.667 - 36 E CB 32.955 - 37 N HN 8.265 - 37 N N 121.695 - 37 N CA 54.195 - 37 N C 176.507 - 37 N CB 41.185 - 38 S HN 8.806 - 38 S N 115.562 - 38 S CA 58.215 - 38 S C 174.478 - 38 S CB 64.005 - 39 L HN 8.263 - 39 L N 122.609 - 39 L CA 54.665 - 39 L C 176.366 - 39 L CB 41.745 - 40 K HN 8.134 - 40 K N 121.908 - 40 K CA 56.845 - 40 K C 180.284 - 40 K CB 30.135 - 42 Q CA 58.375 - 42 Q C 177.150 - 42 Q CB 29.135 - 43 E HN 8.339 - 43 E N 121.905 - 43 E CA 59.805 - 43 E C 181.288 - 43 E CB 33.155 - 44 K HN 7.446 - 44 K N 120.324 - 44 K CA 58.895 - 44 K C 177.893 - 44 K CB 32.305 - 45 L HN 7.390 - 45 L N 117.073 - 45 L CA 54.045 - 45 L C 177.190 - 45 L CB 42.525 - 46 G HN 7.839 - 46 G N 107.025 - 46 G CA 44.515 - 46 G C 173.835 - 47 I HN 7.507 - 47 I N 123.157 - 47 I CA 60.745 - 47 I C 174.177 - 47 I CB 39.125 - 48 K HN 8.572 - 48 K N 130.391 - 48 K CA 54.465 - 48 K C 175.422 - 48 K CB 32.895 - 49 L HN 8.359 - 49 L N 124.658 - 49 L CA 53.695 - 49 L C 176.333 - 49 L CB 43.385 - 50 D HN 7.721 - 50 D N 121.278 - 50 D CA 53.775 - 50 D C 176.875 - 50 D CB 41.975 - 51 K HN 8.606 - 51 K N 128.494 - 51 K CA 59.735 - 51 K C 177.893 - 51 K CB 32.565 - 52 D HN 8.157 - 52 D N 118.621 - 52 D CA 57.095 - 52 D C 180.163 - 52 D CB 39.935 - 53 Q HN 7.780 - 53 Q N 120.259 - 53 Q CA 57.235 - 53 Q C 177.672 - 53 Q CB 28.865 - 54 L HN 7.356 - 54 L N 121.773 - 54 L CA 58.675 - 54 L C 179.153 - 54 L CB 42.595 - 55 I HN 7.624 - 55 I N 117.478 - 55 I CA 63.115 - 55 I C 177.391 - 55 I CB 37.345 - 56 A HN 7.694 - 56 A N 124.378 - 56 A CA 55.165 - 56 A C 179.460 - 56 A CB 19.305 - 57 G HN 7.924 - 57 G N 106.179 - 57 G CA 46.085 - 57 G C 175.683 - 58 V HN 7.368 - 58 V N 121.445 - 58 V CA 66.595 - 58 V C 177.833 - 58 V CB 31.875 - 59 Q HN 8.299 - 59 Q N 117.300 - 59 Q CA 59.215 - 59 Q C 179.922 - 59 Q CB 28.805 - 60 D HN 8.997 - 60 D N 120.502 - 60 D CA 56.605 - 60 D C 179.239 - 60 D CB 38.925 - 61 A HN 8.079 - 61 A N 122.915 - 61 A CA 55.385 - 61 A C 181.449 - 61 A CB 19.585 - 62 F HN 8.144 - 62 F N 118.938 - 62 F CA 59.395 - 62 F C 176.145 - 62 F CB 38.555 - 63 A HN 7.368 - 63 A N 119.906 - 63 A CA 51.225 - 63 A C 176.145 - 63 A CB 19.615 - 64 D HN 7.866 - 64 D N 117.809 - 64 D CA 55.075 - 64 D C 175.422 - 64 D CB 39.245 - 65 K HN 8.409 - 65 K N 117.759 - 65 K CA 54.285 - 65 K C 176.306 - 65 K CB 33.235 - 66 S HN 8.806 - 66 S N 114.176 - 66 S CA 59.085 - 66 S C 177.933 - 66 S CB 64.185 - 67 K HN 9.236 - 67 K N 127.530 - 67 K CA 57.845 - 67 K C 175.603 - 67 K CB 33.475 - 68 L HN 7.670 - 68 L N 116.018 - 68 L CA 52.175 - 68 L C 176.909 - 68 L CB 46.175 - 69 S HN 9.526 - 69 S N 121.647 - 69 S CA 56.755 - 69 S C 174.297 - 69 S CB 64.555 - 70 D HN 9.036 - 70 D N 122.332 - 70 D CA 58.085 - 70 D C 179.159 - 70 D CB 38.985 - 71 Q HN 8.422 - 71 Q N 119.872 - 71 Q CA 59.475 - 71 Q C 178.456 - 71 Q CB 28.405 - 72 E HN 7.763 - 72 E N 121.054 - 72 E CA 59.315 - 72 E C 181.228 - 72 E CB 30.745 - 73 I HN 8.864 - 73 I N 124.615 - 73 I CA 67.325 - 73 I C 177.029 - 73 I CB 38.335 - 74 E HN 7.793 - 74 E N 119.579 - 74 E CA 59.735 - 74 E C 179.641 - 74 E CB 29.515 - 75 Q HN 8.275 - 75 Q N 118.235 - 75 Q CA 59.005 - 75 Q C 179.641 - 75 Q CB 28.875 - 76 T HN 8.249 - 76 T N 118.525 - 76 T CA 67.185 - 76 T C 177.270 - 76 T CB 68.235 - 77 L HN 8.665 - 77 L N 123.367 - 77 L CA 58.215 - 77 L C 179.601 - 77 L CB 40.685 - 78 Q HN 8.230 - 78 Q N 120.946 - 78 Q CA 59.475 - 78 Q C 179.440 - 78 Q CB 28.155 - 79 A HN 7.632 - 79 A N 123.004 - 79 A CA 54.645 - 79 A C 180.525 - 79 A CB 17.315 - 80 F HN 8.441 - 80 F N 122.389 - 80 F CA 61.095 - 80 F C 176.893 - 80 F CB 38.815 - 81 E HN 8.620 - 81 E N 119.880 - 81 E CA 59.535 - 81 E C 178.964 - 81 E CB 29.135 - 82 A HN 7.470 - 82 A N 120.846 - 82 A CA 54.725 - 82 A C 180.344 - 82 A CB 17.705 - 83 R HN 7.866 - 83 R N 120.469 - 83 R CA 58.895 - 83 R C 175.081 - 83 R CB 32.635 - 84 V CA 63.175 - 84 V C 177.082 - 84 V CB 32.125 - 85 K HN 8.324 - 85 K N 122.125 - 85 K CA 56.115 - 85 K C 176.808 - 85 K CB 33.165 - 86 S HN 7.720 - 86 S N 122.088 - 86 S CA 59.335 - 86 S C 175.904 - 86 S CB 64.895 - 87 S HN 7.836 - 87 S N 123.600 - 87 S CA 59.595 - 87 S CB 64.995 - 89 Q CA 55.725 - 89 Q C 176.045 - 89 Q CB 30.655 - 90 A HN 8.229 - 90 A N 127.066 - 90 A CA 50.575 - 90 A C 175.543 - 90 A CB 18.495 - 91 K CA 57.565 - 91 K C 177.872 - 91 K CB 32.765 - 92 M HN 8.042 - 92 M N 122.297 - 92 M CA 54.285 - 92 M C 178.636 - 92 M CB 30.255 - 93 E HN 8.312 - 93 E N 125.429 - 93 E CA 56.315 - 93 E C 176.748 - 93 E CB 32.825 - 94 K HN 8.317 - 94 K N 121.370 - 94 K CA 56.975 - 94 K C 177.411 - 94 K CB 30.265 - 95 D HN 8.323 - 95 D N 121.026 - 95 D CA 55.385 - 95 D C 177.307 - 95 D CB 40.795 - 96 A HN 7.927 - 96 A N 123.648 - 96 A CA 53.205 - 96 A C 178.556 - 96 A CB 18.895 - 97 A HN 7.992 - 97 A N 122.757 - 97 A CA 53.205 - 97 A C 181.148 - 97 A CB 18.895 - 98 D HN 8.564 - 98 D N 122.188 - 98 D CA 57.055 - 98 D C 178.889 - 98 D CB 40.665 - 99 N HN 8.567 - 99 N N 119.478 - 99 N CA 55.915 - 99 N C 179.139 - 99 N CB 41.845 - 100 E HN 7.953 - 100 E N 122.777 - 100 E CA 58.035 - 100 E C 178.436 - 100 E CB 28.905 - 101 A HN 7.995 - 101 A N 124.733 - 101 A CA 55.345 - 101 A C 181.409 - 101 A CB 19.405 - 102 K HN 8.365 - 102 K N 118.805 - 102 K CA 58.915 - 102 K C 180.806 - 102 K CB 32.835 - 103 G HN 8.654 - 103 G N 110.723 - 103 G CA 47.175 - 103 G C 175.583 - 104 K HN 8.495 - 104 K N 124.346 - 104 K CA 60.375 - 104 K C 178.476 - 104 K CB 32.865 - 105 E HN 7.443 - 105 E N 118.201 - 105 E CA 59.475 - 105 E C 178.837 - 105 E CB 29.635 - 106 Y HN 8.006 - 106 Y N 120.298 - 106 Y CA 61.825 - 106 Y C 178.837 - 106 Y CB 39.005 - 107 R HN 8.837 - 107 R N 118.979 - 107 R CA 60.705 - 107 R C 178.054 - 107 R CB 30.145 - 108 E HN 8.249 - 108 E N 118.131 - 108 E CA 59.345 - 108 E C 179.139 - 108 E CB 29.395 - 109 K HN 7.689 - 109 K N 119.611 - 109 K CA 59.275 - 109 K C 180.083 - 109 K CB 33.105 - 110 F HN 8.201 - 110 F N 122.907 - 110 F CA 60.135 - 110 F C 176.527 - 110 F CB 39.125 - 111 A HN 7.850 - 111 A N 115.790 - 111 A CA 53.535 - 111 A C 177.913 - 111 A CB 18.575 - 112 K HN 6.931 - 112 K N 114.894 - 112 K CA 55.915 - 112 K C 177.719 - 112 K CB 32.865 - 113 E HN 7.513 - 113 E N 121.289 - 113 E CA 56.345 - 113 E C 176.855 - 113 E CB 28.835 - 114 K HN 8.305 - 114 K N 122.934 - 114 K CA 57.675 - 114 K C 178.315 - 114 K CB 31.745 - 115 G HN 8.664 - 115 G N 112.887 - 115 G CA 44.145 - 115 G C 173.795 - 116 V HN 7.199 - 116 V N 122.641 - 116 V CA 62.805 - 116 V C 175.784 - 116 V CB 30.835 - 117 K HN 8.525 - 117 K N 128.197 - 117 K CA 53.915 - 117 K C 174.117 - 117 K CB 34.845 - 118 T HN 7.972 - 118 T N 114.295 - 118 T CA 60.685 - 118 T C 175.523 - 118 T CB 70.205 - 119 S HN 9.447 - 119 S N 123.376 - 119 S CA 55.875 - 119 S C 177.190 - 119 S CB 64.335 - 120 S HN 8.874 - 120 S N 120.618 - 120 S CA 61.095 - 120 S C 175.801 - 120 S CB 63.195 - 121 T HN 8.245 - 121 T N 112.968 - 121 T CA 62.265 - 121 T C 175.764 - 121 T CB 69.085 - 122 G HN 7.697 - 122 G N 108.236 - 122 G CA 43.035 - 122 G C 173.815 - 123 L HN 7.397 - 123 L N 122.138 - 123 L CA 56.385 - 123 L C 174.297 - 123 L CB 41.965 - 124 V HN 8.161 - 124 V N 129.166 - 124 V CA 60.815 - 124 V C 175.282 - 124 V CB 34.385 - 125 Y HN 9.271 - 125 Y N 121.853 - 125 Y CA 55.275 - 125 Y C 172.088 - 125 Y CB 42.245 - 126 Q HN 9.245 - 126 Q N 121.940 - 126 Q CA 53.465 - 126 Q C 175.081 - 126 Q CB 33.675 - 127 V HN 9.228 - 127 V N 130.022 - 127 V CA 65.205 - 127 V C 175.322 - 127 V CB 31.595 - 128 V HN 8.350 - 128 V N 133.431 - 128 V CA 64.745 - 128 V C 176.427 - 128 V CB 32.725 - 129 E HN 7.997 - 129 E N 119.621 - 129 E CA 55.395 - 129 E C 175.623 - 129 E CB 33.155 - 130 A HN 8.778 - 130 A N 127.876 - 130 A CA 55.385 - 130 A C 179.038 - 130 A CB 19.725 - 131 G HN 8.156 - 131 G N 102.901 - 131 G CA 43.255 - 131 G C 172.891 - 132 K HN 8.455 - 132 K N 118.403 - 132 K CA 55.565 - 132 K C 175.061 - 132 K CB 35.435 - 133 G HN 8.298 - 133 G N 110.750 - 133 G CA 43.765 - 133 G C 172.831 - 134 E HN 8.439 - 134 E N 123.723 - 134 E CA 55.235 - 134 E C 176.145 - 134 E CB 30.715 - 135 A HN 8.370 - 135 A N 125.737 - 135 A CA 49.505 - 135 A C 176.085 - 135 A CB 18.025 - 136 P CA 62.405 - 136 P C 174.799 - 136 P CB 32.615 - 137 K HN 9.005 - 137 K N 121.001 - 137 K CA 53.725 - 137 K C 177.270 - 137 K CB 34.445 - 138 D HN 8.097 - 138 D N 118.305 - 138 D CA 58.375 - 138 D C 174.558 - 138 D CB 41.835 - 139 S HN 7.212 - 139 S N 105.375 - 139 S CA 57.455 - 139 S C 174.799 - 139 S CB 63.785 - 140 D HN 7.857 - 140 D N 123.327 - 140 D CA 54.875 - 140 D C 176.246 - 140 D CB 40.865 - 141 T HN 8.367 - 141 T N 117.126 - 141 T CA 62.485 - 141 T C 173.654 - 141 T CB 69.415 - 142 V HN 8.815 - 142 V N 120.985 - 142 V CA 58.265 - 142 V C 172.992 - 142 V CB 33.275 - 143 V HN 7.597 - 143 V N 121.669 - 143 V CA 60.865 - 143 V C 176.929 - 143 V CB 33.385 - 144 V HN 9.233 - 144 V N 118.600 - 144 V CA 58.455 - 144 V C 175.362 - 144 V CB 35.705 - 145 N HN 8.308 - 145 N N 117.545 - 145 N CA 51.315 - 145 N C 174.446 - 145 N CB 42.065 - 146 Y HN 8.824 - 146 Y N 115.912 - 146 Y CA 56.355 - 146 Y C 171.826 - 146 Y CB 42.195 - 147 K HN 8.595 - 147 K N 118.287 - 147 K CA 55.345 - 147 K C 175.121 - 147 K CB 36.175 - 148 G HN 8.783 - 148 G N 113.896 - 148 G CA 44.145 - 148 G C 172.067 - 149 T HN 9.404 - 149 T N 117.969 - 149 T CA 58.945 - 149 T C 174.217 - 149 T CB 72.075 - 150 L HN 8.494 - 150 L N 120.194 - 150 L CA 53.285 - 150 L C 181.529 - 150 L CB 40.755 - 151 I HN 9.383 - 151 I N 116.639 - 151 I CA 64.725 - 151 I C 176.668 - 151 I CB 37.335 - 152 D HN 7.528 - 152 D N 119.117 - 152 D CA 52.885 - 152 D C 177.391 - 152 D CB 39.755 - 153 G HN 7.961 - 153 G N 108.475 - 153 G CA 43.695 - 153 G C 174.337 - 154 K HN 7.818 - 154 K N 122.658 - 154 K CA 56.895 - 154 K C 176.266 - 154 K CB 32.065 - 155 E HN 8.621 - 155 E N 128.245 - 155 E CA 56.605 - 155 E C 176.607 - 155 E CB 31.645 - 156 F CA 56.185 - 156 F C 174.860 - 157 D HN 7.056 - 157 D N 120.588 - 157 D CA 54.545 - 157 D C 174.799 - 157 D CB 43.195 - 158 N HN 8.159 - 158 N N 122.313 - 158 N CA 53.105 - 158 N C 175.462 - 158 N CB 38.875 - 159 S HN 8.824 - 159 S N 122.019 - 159 S CA 60.635 - 159 S C 176.427 - 159 S CB 62.125 - 160 Y HN 8.298 - 160 Y N 126.039 - 160 Y CA 60.705 - 160 Y C 180.163 - 160 Y CB 35.325 - 161 T HN 7.615 - 161 T N 112.801 - 161 T CA 64.255 - 161 T C 176.306 - 161 T CB 68.045 - 162 R HN 7.098 - 162 R N 119.417 - 162 R CA 57.565 - 162 R C 177.652 - 162 R CB 30.855 - 163 G HN 7.609 - 163 G N 106.252 - 163 G CA 44.805 - 163 G C 173.333 - 164 E HN 7.091 - 164 E N 118.622 - 164 E CA 52.805 - 164 E C 172.690 - 164 E CB 31.825 - 165 P CA 62.515 - 165 P C 175.864 - 165 P CB 32.655 - 166 L HN 8.635 - 166 L N 123.531 - 166 L CA 53.945 - 166 L C 175.241 - 166 L CB 45.635 - 167 S HN 8.196 - 167 S N 118.810 - 167 S CA 55.865 - 167 S C 174.317 - 167 S CB 64.435 - 168 F HN 8.323 - 168 F N 120.701 - 168 F CA 55.865 - 168 F C 173.675 - 168 F CB 40.595 - 169 R HN 8.502 - 169 R N 122.823 - 169 R CA 55.885 - 169 R C 179.380 - 169 R CB 31.115 - 170 L HN 8.582 - 170 L N 128.739 - 170 L CA 58.715 - 170 L C 176.587 - 170 L CB 40.865 - 171 D HN 8.089 - 171 D N 115.723 - 171 D CA 53.325 - 171 D C 177.210 - 171 D CB 38.985 - 172 G HN 8.355 - 172 G N 107.452 - 172 G CA 44.585 - 172 G C 174.498 - 173 V HN 6.563 - 173 V N 112.230 - 173 V CA 59.685 - 173 V C 174.840 - 173 V CB 34.565 - 174 I HN 6.899 - 174 I N 111.716 - 174 I CA 59.925 - 174 I C 175.683 - 174 I CB 39.735 - 175 P CA 65.375 - 175 P C 179.862 - 175 P CB 35.205 - 176 G HN 9.005 - 176 G N 102.748 - 176 G CA 47.035 - 176 G C 175.724 - 177 W HN 7.837 - 177 W N 120.861 - 177 W CA 60.155 - 177 W C 176.909 - 177 W CB 30.715 - 178 T HN 7.740 - 178 T N 117.664 - 178 T CA 66.935 - 178 T C 174.458 - 178 T CB 69.095 - 179 E HN 7.954 - 179 E N 115.739 - 179 E CA 58.155 - 179 E C 179.741 - 179 E CB 30.005 - 180 G HN 7.616 - 180 G N 105.544 - 180 G CA 47.705 - 180 G C 175.503 - 181 L HN 8.407 - 181 L N 118.451 - 181 L CA 56.535 - 181 L C 175.663 - 181 L CB 40.535 - 182 K HN 6.592 - 182 K N 112.379 - 182 K CA 58.445 - 182 K C 177.049 - 182 K CB 32.185 - 183 N HN 7.201 - 183 N N 113.727 - 183 N CA 54.095 - 183 N C 174.016 - 183 N CB 39.315 - 184 I HN 7.304 - 184 I N 112.996 - 184 I CA 59.855 - 184 I C 171.585 - 184 I CB 43.535 - 185 K HN 7.550 - 185 K N 114.742 - 185 K CA 53.355 - 185 K C 175.985 - 185 K CB 34.845 - 186 K HN 7.935 - 186 K N 120.881 - 186 K CA 60.335 - 186 K C 176.306 - 186 K CB 32.835 - 187 G HN 8.703 - 187 G N 116.318 - 187 G CA 44.145 - 187 G C 175.583 - 188 G HN 8.876 - 188 G N 109.924 - 188 G CA 43.805 - 188 G C 171.907 - 189 K HN 9.260 - 189 K N 118.737 - 189 K CA 55.125 - 189 K C 174.980 - 189 K CB 37.275 - 190 I HN 9.310 - 190 I N 125.344 - 190 I CA 58.975 - 190 I C 170.641 - 190 I CB 43.655 - 191 K HN 8.853 - 191 K N 129.418 - 191 K CA 54.565 - 191 K C 175.703 - 191 K CB 34.175 - 192 L HN 9.613 - 192 L N 125.557 - 192 L CA 53.105 - 192 L C 174.599 - 192 L CB 45.725 - 193 V HN 9.517 - 193 V N 125.988 - 193 V CA 62.335 - 193 V C 174.599 - 193 V CB 32.205 - 194 I HN 9.529 - 194 I N 126.179 - 194 I CA 59.425 - 194 I C 173.675 - 194 I CB 40.805 - 196 P CA 64.535 - 196 P C 180.103 - 196 P CB 30.415 - 197 E HN 9.848 - 197 E N 119.823 - 197 E CA 59.015 - 197 E C 177.773 - 197 E CB 27.845 - 198 L HN 7.631 - 198 L N 118.891 - 198 L CA 52.955 - 198 L C 174.498 - 198 L CB 42.415 - 199 A HN 7.708 - 199 A N 125.771 - 199 A CA 51.245 - 199 A C 175.422 - 199 A CB 18.675 - 200 Y HN 8.557 - 200 Y N 122.314 - 200 Y CA 58.645 - 200 Y C 176.849 - 200 Y CB 37.655 - 201 G HN 8.388 - 201 G N 107.879 - 201 G CA 45.465 - 201 G C 175.041 - 202 K HN 8.641 - 202 K N 125.050 - 202 K CA 58.335 - 202 K C 176.808 - 202 K CB 32.135 - 203 A HN 8.222 - 203 A N 118.599 - 203 A CA 53.125 - 203 A C 179.862 - 203 A CB 19.125 - 204 G HN 7.290 - 204 G N 103.205 - 204 G CA 43.895 - 204 G C 172.148 - 205 V HN 7.650 - 205 V N 115.072 - 205 V CA 59.175 - 205 V C 173.353 - 205 V CB 32.605 - 206 P CA 65.735 - 206 P C 177.491 - 206 P CB 30.535 - 207 G HN 8.387 - 207 G N 113.556 - 207 G CA 44.375 - 207 G C 173.474 - 208 I HN 8.400 - 208 I N 121.497 - 208 I CA 57.795 - 208 I C 173.293 - 208 I CB 41.365 - 211 N CA 52.985 - 211 N C 174.518 - 212 S HN 7.857 - 212 S N 114.349 - 212 S CA 60.375 - 212 S C 174.197 - 212 S CB 63.435 - 213 T HN 8.663 - 213 T N 124.841 - 213 T CA 62.855 - 213 T C 173.233 - 213 T CB 69.405 - 214 L HN 8.416 - 214 L N 125.203 - 214 L CA 52.565 - 214 L C 175.041 - 214 L CB 45.365 - 215 V HN 8.619 - 215 V N 122.926 - 215 V CA 60.965 - 215 V C 176.045 - 215 V CB 31.385 - 216 F HN 9.806 - 216 F N 123.407 - 216 F CA 55.475 - 216 F C 174.880 - 216 F CB 43.415 - 217 D HN 8.740 - 217 D N 123.511 - 217 D CA 54.235 - 217 D C 176.286 - 217 D CB 43.185 - 218 V HN 9.041 - 218 V N 123.842 - 218 V CA 61.375 - 218 V C 174.036 - 218 V CB 34.495 - 219 E HN 9.165 - 219 E N 127.974 - 219 E CA 54.625 - 219 E C 174.558 - 219 E CB 32.685 - 220 L HN 8.420 - 220 L N 127.616 - 220 L CA 53.845 - 220 L C 174.634 - 220 L CB 43.005 - 221 L HN 8.993 - 221 L N 129.296 - 221 L CA 56.565 - 221 L C 177.933 - 221 L CB 42.765 - 222 D HN 7.797 - 222 D N 114.032 - 222 D CA 52.995 - 222 D C 173.634 - 222 D CB 43.415 - 223 V HN 8.301 - 223 V N 121.229 - 223 V CA 61.585 - 223 V C 174.337 - 223 V CB 35.265 - 224 K HN 9.345 - 224 K N 128.400 - 224 K CA 52.355 - 224 K C 173.233 - 224 K CB 33.185 - 225 P CA 61.975 - 225 P C 177.029 - 225 P CB 32.435 - 226 A HN 8.522 - 226 A N 126.294 - 226 A CA 50.445 - 226 A C 176.326 - 226 A CB 17.905 - 227 P CA 62.545 - 227 P C 176.931 - 227 P CB 32.485 - 228 K HN 8.264 - 228 K N 122.067 - 228 K CA 55.795 - 228 K C 176.594 - 228 K CB 32.485 - 229 A HN 8.320 - 229 A N 126.307 - 229 A CA 52.235 - 229 A C 177.478 - 229 A CB 19.125 - 230 D HN 8.201 - 230 D N 119.948 - 230 D CA 53.655 - 230 D C 175.871 - 230 D CB 40.645 - 231 A HN 7.989 - 231 A N 124.572 - 231 A CA 52.015 - 231 A C 177.297 - 231 A CB 18.665 - 232 K HN 8.238 - 232 K N 122.645 - 232 K CA 53.735 - 232 K C 175.489 - 232 K CB 32.205 - 233 P CA 62.765 - 233 P C 177.277 - 233 P CB 31.585 - 234 E HN 8.458 - 234 E N 121.489 - 234 E CA 56.535 - 234 E C 176.634 - 234 E CB 29.825 - 235 A HN 8.240 - 235 A N 125.150 - 235 A CA 52.615 - 235 A C 177.739 - 235 A CB 19.015 - 236 D HN 8.175 - 236 D N 119.755 - 236 D CA 54.035 - 236 D C 176.574 - 236 D CB 40.695 - 237 A HN 8.143 - 237 A N 125.343 - 237 A CA 53.055 - 237 A C 178.442 - 237 A CB 18.715 - 238 K HN 8.142 - 238 K N 119.562 - 238 K CA 56.605 - 238 K C 177.237 - 238 K CB 32.175 - 239 A HN 8.002 - 239 A N 124.765 - 239 A CA 52.765 - 239 A C 178.422 - 239 A CB 18.935 - 240 A HN 8.130 - 240 A N 123.031 - 240 A CA 52.955 - 240 A C 178.322 - 240 A CB 18.665 - 241 D HN 8.124 - 241 D N 119.562 - 241 D CA 54.755 - 241 D C 177.056 - 241 D CB 40.785 - 242 S HN 8.079 - 242 S N 116.479 - 242 S CA 58.755 - 242 S C 175.086 - 242 S CB 62.895 - 243 A HN 8.066 - 243 A N 124.958 - 243 A CA 52.905 - 243 A C 178.442 - 243 A CB 18.785 - 244 K HN 7.813 - 244 K N 118.984 - 244 K CA 56.675 - 244 K C 177.056 - 244 K CB 32.295 - 245 K HN 7.878 - 245 K N 120.911 - 245 K CA 56.345 - 245 K CB 32.405 - -S2 -2 0.26753058628 E -3 0.323463436903 A -4 0.404572733921 A -5 0.489487464287 K -6 0.490637663417 P -7 0.42926964347 A -8 0.383665663668 T -9 0.407558732149 A -10 0.497177100414 A -11 0.607835149721 D -12 0.564269195107 S -13 0.504459088583 K -14 0.498490655576 A -15 0.555836090017 A -16 0.660741742912 F -17 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0.878177166817 L -69 0.893011612711 S -70 0.916291303892 D -71 0.919847046344 Q -72 0.928475389577 E -73 0.926375965422 I -74 0.92845729733 E -75 0.923223295087 Q -76 0.922646250697 T -77 0.917036264844 L -78 0.912936445966 Q -79 0.906155473113 A -80 0.902060785056 F -81 0.900823181098 E -82 0.883080201771 A -83 0.821201063561 R -84 0.745553988726 V -85 0.709906251529 K -86 0.722365205872 S -87 0.737784931524 S -89 0.74244538392 Q -90 0.778356212321 A -91 0.788674881352 K -92 0.805769763367 M -93 0.803958026754 E -94 0.809295005646 K -95 0.820967673773 D -96 0.836550383786 A -97 0.870680726431 A -98 0.899027239367 D -99 0.910348845565 N -100 0.904438260337 E -101 0.891657608782 A -102 0.882912012604 K -103 0.883930784019 G -104 0.895531536744 K -105 0.910038649702 E -106 0.916653243353 Y -107 0.917856799763 R -108 0.910065276059 E -109 0.890077573417 K -110 0.848514956527 F -111 0.807109895894 A -112 0.777110525822 K -113 0.75193203601 E -114 0.737627572247 K -115 0.752747253872 G -116 0.782064198017 V -117 0.831082533995 K -118 0.841143805621 T -119 0.847141162481 S -120 0.808218199171 S -121 0.789063759375 T -122 0.79371845504 G -123 0.839279185571 L -124 0.881700628249 V -125 0.907266017843 Y -126 0.901136281759 Q -127 0.880719239925 V -128 0.84524616931 V -129 0.825829138743 E -130 0.825386394807 A -131 0.836117251735 G -132 0.827333149061 K -133 0.789868656549 G -134 0.758679743729 E -135 0.765134722328 A -136 0.812706306636 P -137 0.865094658336 K -138 0.891801700887 D -139 0.867296132882 S -140 0.861286646077 D -141 0.851091445878 T -142 0.880790015602 V -143 0.881586967891 V -144 0.899226953925 V -145 0.89527286583 N -146 0.905338157774 Y -147 0.898066562412 K -148 0.901685497035 G -149 0.902742363843 T -150 0.903356000553 L -151 0.881260788513 I -152 0.827750736592 D -153 0.775147155894 G -154 0.762346057794 K -155 0.794731725662 E -156 0.830050042618 F -157 0.842238146742 D -158 0.84280562315 N -159 0.866674146553 S -160 0.883293722601 Y -161 0.862117775169 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0.793900535148 I -211 0.75969244885 N -212 0.788215954612 S -213 0.819187998359 T -214 0.852882840699 L -215 0.856791894101 V -216 0.875591405192 F -217 0.879194739912 D -218 0.886131324623 V -219 0.868892075446 E -220 0.857281341394 L -221 0.843589374833 L -222 0.848444446228 D -223 0.841399391782 V -224 0.823154672203 K -225 0.75812625074 P -226 0.665109659776 A -227 0.549674293061 P -228 0.521328423176 K -229 0.529894735968 A -230 0.61801664473 D -231 0.636724125335 A -232 0.648111660827 K -233 0.555743886386 P -234 0.564213169387 E -235 0.568233185931 A -236 0.65596240713 D -237 0.609876079027 A -238 0.573208984956 K -239 0.58372618518 A -240 0.645510825213 A -241 0.722421008772 D -242 0.663868061298 S -243 0.608126305879 A -244 0.555160395528 K -245 0.550093990047 K - -pH -6.00 diff --git a/train_model/shifts/5868.tab b/train_model/shifts/5868.tab deleted file mode 100644 index 850e66b..0000000 --- a/train_model/shifts/5868.tab +++ /dev/null @@ -1,514 +0,0 @@ - -DATA SEQUENCE GSHMPLEFLR NQPQFQQMRQ IIQQNPSLLP ALLQQIGREN PQLLQQISQH -DATA SEQUENCE QEHFIQMLNE PVQEAGGQGG GG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 S HN 8.026 - 2 S N 122.099 - 3 H CA 56.081 - 3 H CB 30.624 - 3 H HA 4.636 - 3 H HN 8.601 - 3 H N 125.591 - 4 M CA 53.551 - 4 M CB 32.115 - 4 M CG 32.134 - 4 M HA 4.567 - 4 M HN 8.383 - 4 M N 123.908 - 5 P CA 64.300 - 5 P CB 31.892 - 5 P CG 27.366 - 5 P HA 4.229 - 6 L CA 54.795 - 6 L CB 41.065 - 6 L CG 26.935 - 6 L C 177.129 - 6 L HA 4.122 - 6 L HN 8.412 - 6 L N 116.337 - 7 E CA 59.341 - 7 E CB 29.339 - 7 E CG 35.933 - 7 E C 177.984 - 7 E HA 3.820 - 7 E HN 7.755 - 7 E N 120.623 - 8 F CA 58.981 - 8 F CB 37.799 - 8 F C 176.692 - 8 F HA 4.394 - 8 F HN 7.865 - 8 F N 116.099 - 9 L CA 56.559 - 9 L C 177.669 - 9 L HA 3.643 - 9 L HN 7.123 - 9 L N 121.348 - 10 R CA 59.044 - 10 R CB 30.498 - 10 R CG 27.924 - 10 R C 176.681 - 10 R HA 3.482 - 10 R HN 7.252 - 10 R N 115.245 - 11 N CA 52.602 - 11 N CB 39.084 - 11 N C 175.228 - 11 N HA 4.851 - 11 N HN 7.619 - 11 N N 113.558 - 12 Q CG 33.796 - 12 Q HA 4.737 - 12 Q HN 7.793 - 12 Q N 121.849 - 13 P CA 65.667 - 13 P CB 31.981 - 13 P CG 27.748 - 13 P C 179.087 - 13 P HA 4.385 - 14 Q CA 58.855 - 14 Q CB 28.101 - 14 Q CG 34.572 - 14 Q C 178.234 - 14 Q HA 4.322 - 14 Q HN 8.954 - 14 Q N 115.957 - 15 F CA 61.245 - 15 F CB 39.751 - 15 F C 177.085 - 15 F HA 4.346 - 15 F HN 7.899 - 15 F N 120.581 - 16 Q CA 58.895 - 16 Q CB 27.371 - 16 Q CG 33.516 - 16 Q C 178.692 - 16 Q HA 3.833 - 16 Q HN 8.031 - 16 Q N 118.340 - 17 Q CA 58.875 - 17 Q CB 28.452 - 17 Q CG 34.194 - 17 Q C 178.092 - 17 Q HA 4.095 - 17 Q HN 7.737 - 17 Q N 118.374 - 18 M CA 59.608 - 18 M CB 32.750 - 18 M CG 32.763 - 18 M C 176.953 - 18 M HA 3.805 - 18 M HN 7.761 - 18 M N 118.946 - 19 R CA 59.851 - 19 R CB 29.907 - 19 R C 177.540 - 19 R HA 3.642 - 19 R HN 7.954 - 19 R N 117.909 - 20 Q CA 59.227 - 20 Q CB 28.600 - 20 Q CG 34.126 - 20 Q C 178.459 - 20 Q HA 3.910 - 20 Q HN 7.628 - 20 Q N 117.876 - 21 I CA 64.547 - 21 I CB 38.145 - 21 I C 178.316 - 21 I HA 3.740 - 21 I HN 7.855 - 21 I N 119.333 - 22 I CA 62.012 - 22 I CB 36.331 - 22 I C 177.076 - 22 I HA 3.776 - 22 I HN 7.926 - 22 I N 119.581 - 23 Q CA 58.736 - 23 Q CB 28.128 - 23 Q CG 34.527 - 23 Q C 178.360 - 23 Q HA 3.969 - 23 Q HN 7.988 - 23 Q N 117.795 - 24 Q CA 57.312 - 24 Q CB 29.553 - 24 Q CG 34.159 - 24 Q C 176.508 - 24 Q HA 4.230 - 24 Q HN 7.473 - 24 Q N 115.631 - 25 N CA 50.960 - 25 N CB 38.714 - 25 N HA 5.045 - 25 N HN 8.008 - 25 N N 115.077 - 26 P CA 65.158 - 26 P CB 31.775 - 26 P CG 27.201 - 26 P C 179.029 - 26 P HA 4.458 - 27 S CA 60.680 - 27 S CB 62.818 - 27 S C 175.349 - 27 S HA 4.321 - 27 S HN 8.053 - 27 S N 113.826 - 28 L CA 55.213 - 28 L CB 42.440 - 28 L CG 26.820 - 28 L C 177.275 - 28 L HA 4.388 - 28 L HN 7.871 - 28 L N 120.629 - 29 L CA 60.355 - 29 L CB 39.368 - 29 L HA 4.182 - 29 L HN 7.607 - 29 L N 119.826 - 30 P CA 66.875 - 30 P CB 30.539 - 30 P CG 28.596 - 30 P C 179.014 - 30 P HA 4.183 - 31 A CA 54.901 - 31 A CB 18.327 - 31 A C 180.863 - 31 A HA 4.189 - 31 A HN 7.561 - 31 A N 120.331 - 32 L CA 58.233 - 32 L CB 41.641 - 32 L CG 27.434 - 32 L C 178.926 - 32 L HA 4.147 - 32 L HN 8.276 - 32 L N 121.139 - 33 L CA 58.216 - 33 L CB 40.574 - 33 L CG 27.084 - 33 L C 179.077 - 33 L HA 3.933 - 33 L HN 8.494 - 33 L N 119.061 - 34 Q CA 58.763 - 34 Q CB 28.198 - 34 Q CG 34.513 - 34 Q C 178.919 - 34 Q HA 3.969 - 34 Q HN 8.038 - 34 Q N 118.328 - 35 Q CA 59.069 - 35 Q CB 27.615 - 35 Q CG 33.048 - 35 Q C 178.676 - 35 Q HA 4.026 - 35 Q HN 7.830 - 35 Q N 120.829 - 36 I CA 66.166 - 36 I CB 37.717 - 36 I C 177.696 - 36 I HA 3.598 - 36 I HN 8.486 - 36 I N 120.573 - 37 G CA 48.162 - 37 G C 174.502 - 37 G HA2 3.815 - 37 G HA3 3.572 - 37 G HN 8.365 - 37 G N 105.335 - 38 R CA 58.498 - 38 R CB 30.793 - 38 R CG 27.958 - 38 R C 177.936 - 38 R HA 4.165 - 38 R HN 7.435 - 38 R N 118.576 - 39 E CA 57.684 - 39 E CB 31.392 - 39 E CG 36.508 - 39 E C 177.155 - 39 E HA 4.332 - 39 E HN 7.703 - 39 E N 116.817 - 40 N CA 51.001 - 40 N CB 38.673 - 40 N HA 4.985 - 40 N HN 9.045 - 40 N N 116.526 - 41 P CA 65.416 - 41 P CB 31.744 - 41 P CG 27.329 - 41 P C 179.624 - 41 P HA 4.292 - 42 Q CA 59.237 - 42 Q CB 27.982 - 42 Q CG 34.445 - 42 Q C 178.430 - 42 Q HA 4.105 - 42 Q HN 8.523 - 42 Q N 118.556 - 43 L CA 57.170 - 43 L CB 41.113 - 43 L CG 27.224 - 43 L C 178.751 - 43 L HA 4.283 - 43 L HN 7.608 - 43 L N 122.377 - 44 L CA 57.702 - 44 L CB 40.614 - 44 L CG 27.234 - 44 L C 178.568 - 44 L HA 3.965 - 44 L HN 7.428 - 44 L N 118.581 - 45 Q CA 58.888 - 45 Q CB 28.034 - 45 Q CG 33.726 - 45 Q C 178.659 - 45 Q HA 4.001 - 45 Q HN 7.944 - 45 Q N 119.437 - 46 Q CA 59.276 - 46 Q CB 28.964 - 46 Q C 178.686 - 46 Q HA 4.158 - 46 Q HN 7.787 - 46 Q N 119.533 - 47 I CA 66.017 - 47 I CB 37.800 - 47 I C 177.290 - 47 I HA 3.378 - 47 I HN 8.325 - 47 I N 120.090 - 48 S CA 61.579 - 48 S CB 63.120 - 48 S C 176.490 - 48 S HA 4.092 - 48 S HN 8.273 - 48 S N 112.992 - 49 Q CA 57.315 - 49 Q CB 29.170 - 49 Q CG 33.911 - 49 Q C 176.034 - 49 Q HA 4.095 - 49 Q HN 7.645 - 49 Q N 119.807 - 50 H CA 54.497 - 50 H CB 30.202 - 50 H C 176.388 - 50 H HA 5.152 - 50 H HN 7.674 - 50 H N 119.831 - 51 Q CA 60.750 - 51 Q CB 29.278 - 51 Q CG 34.314 - 51 Q C 177.817 - 51 Q HA 4.077 - 51 Q HN 7.590 - 51 Q N 121.959 - 52 E CA 59.984 - 52 E CB 28.710 - 52 E CG 36.587 - 52 E C 179.246 - 52 E HA 4.078 - 52 E HN 8.919 - 52 E N 118.898 - 53 H CA 58.979 - 53 H CB 31.013 - 53 H C 177.505 - 53 H HA 4.433 - 53 H HN 8.028 - 53 H N 120.075 - 54 F CA 61.274 - 54 F CB 39.392 - 54 F C 176.253 - 54 F HA 4.190 - 54 F HN 8.363 - 54 F N 120.524 - 55 I CA 64.335 - 55 I CB 37.319 - 55 I C 178.423 - 55 I HA 3.427 - 55 I HN 8.394 - 55 I N 118.539 - 56 Q CA 59.233 - 56 Q CB 28.105 - 56 Q CG 33.945 - 56 Q C 179.259 - 56 Q HA 4.028 - 56 Q HN 7.839 - 56 Q N 119.863 - 57 M CA 58.879 - 57 M CB 33.466 - 57 M C 179.096 - 57 M HA 4.127 - 57 M HN 8.085 - 57 M N 118.975 - 58 L CA 56.890 - 58 L CB 42.086 - 58 L CG 26.041 - 58 L C 176.899 - 58 L HA 3.798 - 58 L HN 7.891 - 58 L N 119.370 - 59 N CA 53.428 - 59 N CB 40.189 - 59 N C 175.082 - 59 N HA 4.593 - 59 N HN 7.450 - 59 N N 114.960 - 60 E CA 55.163 - 60 E CB 29.504 - 60 E CG 36.111 - 60 E HA 4.443 - 60 E HN 7.354 - 60 E N 123.124 - 61 P CA 63.094 - 61 P CB 32.132 - 61 P CG 27.505 - 61 P C 176.994 - 61 P HA 4.481 - 62 V CA 62.584 - 62 V CB 32.654 - 62 V C 176.140 - 62 V HA 4.000 - 62 V HN 8.401 - 62 V N 121.859 - 63 Q CA 55.556 - 63 Q CB 29.670 - 63 Q CG 33.801 - 63 Q C 175.679 - 63 Q HA 4.353 - 63 Q HN 8.430 - 63 Q N 125.371 - 64 E CA 56.516 - 64 E CB 30.402 - 64 E CG 36.214 - 64 E C 176.242 - 64 E HA 4.252 - 64 E HN 8.517 - 64 E N 123.853 - 65 A CA 52.696 - 65 A CB 19.241 - 65 A C 178.259 - 65 A HA 4.329 - 65 A HN 8.463 - 65 A N 126.325 - 66 G CA 45.311 - 66 G C 174.900 - 66 G HA2 4.746 - 66 G HA3 3.985 - 66 G HN 8.426 - 66 G N 108.896 - 67 G CA 45.311 - 67 G C 174.495 - 67 G HA2 4.742 - 67 G HA3 3.985 - 67 G HN 8.284 - 67 G N 109.154 - 68 Q C 176.745 - 68 Q HA 4.389 - 68 Q HN 8.395 - 68 Q N 120.391 - 69 G CA 45.311 - 69 G C 174.787 - 69 G HA2 4.747 - 69 G HA3 3.985 - 69 G HN 8.529 - 69 G N 110.676 - 70 G CA 45.303 - 70 G C 174.811 - 70 G HA2 4.743 - 70 G HA3 3.978 - 70 G HN 8.345 - 70 G N 109.743 - 71 G CA 45.311 - 71 G C 173.831 - 71 G HA2 4.744 - 71 G HA3 3.985 - 71 G HN 8.313 - 71 G N 109.438 - 72 G HA2 4.745 - 72 G HN 8.001 - 72 G N 115.827 - -S2 -2 0.437377098397 S -3 0.474314406217 H -4 0.538539022017 M -5 0.62814512315 P -6 0.710248178934 L -7 0.81601757784 E -8 0.839704884835 F -9 0.850543992192 L -10 0.841668460964 R -11 0.813164294614 N -12 0.80906831117 Q -13 0.817616623315 P -14 0.854008330369 Q -15 0.86853262811 F -16 0.882262041274 Q -17 0.886869213933 Q -18 0.897164619905 M -19 0.899996974304 R -20 0.892219311631 Q -21 0.880114137019 I -22 0.861926677189 I -23 0.850524416375 Q -24 0.81853357934 Q -25 0.789834993749 N -26 0.744969484667 P -27 0.759369686309 S -28 0.791123265038 L -29 0.862098886011 L -30 0.87556817108 P -31 0.873460640985 A -32 0.861598324845 L -33 0.868288479501 L -34 0.879598176691 Q -35 0.883957858707 Q -36 0.876035496374 I -37 0.857096251864 G -38 0.833956675999 R -39 0.816328420219 E -40 0.813197115665 N -41 0.818967666934 P -42 0.831029795603 Q -43 0.83872919662 L -44 0.855582282765 L -45 0.87258029632 Q -46 0.888940666673 Q -47 0.887452100512 I -48 0.867650529351 S -49 0.848904021795 Q -50 0.85447858398 H -51 0.877959555344 Q -52 0.897202962026 E -53 0.898014594465 H -54 0.891724733543 F -55 0.894370735312 I -56 0.890728029477 Q -57 0.869916971971 M -58 0.807842129463 L -59 0.711358910597 N -60 0.602627277506 E -61 0.486041710809 P -62 0.425662100209 V -63 0.352071117246 Q -64 0.378382223517 E -65 0.412146574952 A -66 0.50563643706 G -67 0.525984250086 G -68 0.52585625407 Q -69 0.497142717336 G -70 0.449233756457 G -71 0.386611930607 G -72 0.360887348659 G - -pH -7.00 diff --git a/train_model/shifts/5878.tab b/train_model/shifts/5878.tab deleted file mode 100644 index ecee615..0000000 --- a/train_model/shifts/5878.tab +++ /dev/null @@ -1,1156 +0,0 @@ -REMARK 8 S HN 8.110 52.603 29.053 -REMARK 8 S HA 4.631 52.603 29.053 -REMARK 8 S C 174.540 52.603 29.053 -REMARK 8 S CA 58.050 52.603 29.053 -REMARK 8 S CB 63.720 52.603 29.053 -REMARK 8 S N 115.968 52.603 29.053 -REMARK 9 F HN 8.710 48.807 29.053 -REMARK 9 F HA 4.881 48.807 29.053 -REMARK 9 F C 175.090 48.807 29.053 -REMARK 9 F CA 57.320 48.807 29.053 -REMARK 9 F CB 39.070 48.807 29.053 -REMARK 9 F N 121.968 48.807 29.053 - -DATA SEQUENCE DSSSSGNSFV GLRVVAKWSS NGYFYSGKIT RDVGAGKYKL LFDDGYECDV -DATA SEQUENCE LGKDILLCDP IPLDTEVTAL SEDEYFSAGV VKGHRKESGE LYYSIEKEGQ -DATA SEQUENCE RKWYKRMAVI LSLEQGNRLR EQYGLGPYEA VTPLTKAADI SLDNLVEGKR -DATA SEQUENCE KRRSN - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 5 S HA 4.605 - 5 S C 175.000 - 5 S CA 58.370 - 5 S CB 63.450 - 6 G HN 8.360 - 6 G HA2 3.990 - 6 G CA 45.390 - 6 G N 110.968 - 7 N HA 4.785 - 7 N C 174.890 - 7 N CA 53.020 - 7 N CB 38.980 - 10 V HN 7.650 - 10 V HA 3.375 - 10 V C 176.970 - 10 V CA 65.560 - 10 V CB 30.750 - 10 V N 118.608 - 11 G HN 8.920 - 11 G HA2 3.600 - 11 G HA3 4.400 - 11 G C 174.030 - 11 G CA 44.460 - 11 G N 116.618 - 12 L HN 7.600 - 12 L HA 4.375 - 12 L C 176.650 - 12 L CA 55.040 - 12 L CB 41.560 - 12 L CG 26.200 - 12 L N 120.628 - 13 R HN 8.250 - 13 R C 175.230 - 13 R CA 56.760 - 13 R CB 29.970 - 13 R N 121.228 - 14 V HN 8.330 - 14 V HA 5.065 - 14 V C 175.980 - 14 V CA 58.280 - 14 V CB 36.350 - 14 V N 111.028 - 15 V HN 8.590 - 15 V HA 5.315 - 15 V C 174.980 - 15 V CA 60.760 - 15 V CB 33.510 - 15 V N 115.498 - 16 A HN 9.930 - 16 A HA 6.005 - 16 A C 174.970 - 16 A CA 51.430 - 16 A CB 24.900 - 16 A N 126.288 - 17 K HN 8.090 - 17 K HA 4.895 - 17 K C 179.000 - 17 K CA 54.740 - 17 K CB 34.400 - 17 K N 123.408 - 18 W HA 5.125 - 18 W C 175.720 - 18 W CA 55.600 - 18 W CB 30.900 - 19 S HN 7.780 - 19 S HA 4.705 - 19 S CA 57.060 - 19 S CB 64.570 - 19 S N 117.678 - 21 N HA 4.905 - 21 N C 175.110 - 21 N CA 52.250 - 21 N CB 38.500 - 22 G HN 7.440 - 22 G HA2 3.600 - 22 G HA3 3.740 - 22 G C 170.820 - 22 G CA 45.130 - 22 G N 108.358 - 23 Y HN 7.270 - 23 Y HA 4.745 - 23 Y C 175.000 - 23 Y CA 56.890 - 23 Y CB 39.730 - 23 Y N 114.318 - 24 F HN 9.640 - 24 F HA 4.705 - 24 F C 175.000 - 24 F CA 56.760 - 24 F N 117.398 - 25 Y HN 9.100 - 25 Y HA 5.205 - 25 Y C 176.380 - 25 Y CA 56.520 - 25 Y CB 43.650 - 25 Y N 120.448 - 26 S HN 9.560 - 26 S HA 5.085 - 26 S C 175.900 - 26 S CA 59.130 - 26 S N 116.268 - 27 G HN 8.540 - 27 G HA2 4.480 - 27 G HA3 3.650 - 27 G C 170.410 - 27 G CA 46.710 - 27 G N 111.988 - 28 K HN 8.230 - 28 K HA 5.405 - 28 K C 174.890 - 28 K CA 54.230 - 28 K CB 36.500 - 28 K CG 24.500 - 28 K N 120.108 - 29 I HN 8.250 - 29 I C 175.930 - 29 I CA 62.300 - 29 I CB 32.910 - 29 I N 123.348 - 30 T HN 8.260 - 30 T HA 4.755 - 30 T C 172.500 - 30 T CA 59.630 - 30 T CB 69.570 - 30 T N 120.938 - 31 R HN 7.640 - 31 R HA 4.535 - 31 R C 173.550 - 31 R CA 56.640 - 31 R CB 34.330 - 31 R CG 27.200 - 31 R N 119.768 - 32 D HN 9.010 - 32 D HA 4.805 - 32 D C 176.250 - 32 D CA 53.520 - 32 D CB 40.690 - 32 D N 126.458 - 33 V HN 7.430 - 33 V HA 4.225 - 33 V C 175.690 - 33 V CA 62.100 - 33 V CB 31.200 - 33 V N 121.198 - 34 G HN 7.890 - 34 G HA2 4.270 - 34 G HA3 3.700 - 34 G C 173.640 - 34 G CA 44.300 - 34 G N 111.068 - 35 A HN 8.610 - 35 A HA 4.015 - 35 A C 177.160 - 35 A CA 52.640 - 35 A CB 16.680 - 35 A N 120.598 - 36 G HN 8.290 - 36 G HA2 3.630 - 36 G HA3 4.090 - 36 G C 173.160 - 36 G CA 45.720 - 36 G N 105.468 - 37 K HN 7.370 - 37 K HA 5.045 - 37 K C 174.100 - 37 K CA 55.230 - 37 K CB 35.360 - 37 K CG 25.600 - 37 K N 120.028 - 38 Y HN 8.840 - 38 Y HA 4.915 - 38 Y C 173.660 - 38 Y CA 57.290 - 38 Y CB 42.150 - 38 Y N 119.998 - 39 K HN 9.060 - 39 K HA 4.965 - 39 K C 174.060 - 39 K CA 56.030 - 39 K CB 32.500 - 39 K CG 23.600 - 39 K N 124.288 - 40 L HN 9.090 - 40 L HA 4.885 - 40 L C 174.950 - 40 L CA 52.030 - 40 L CB 44.700 - 40 L CG 28.500 - 40 L N 132.618 - 41 L HN 8.450 - 41 L HA 4.925 - 41 L C 177.220 - 41 L CA 53.300 - 41 L CB 43.780 - 41 L CG 23.200 - 41 L N 122.078 - 42 F HN 9.710 - 42 F HA 4.955 - 42 F C 178.120 - 42 F CA 59.950 - 42 F CB 39.670 - 42 F N 129.478 - 43 D HN 8.790 - 43 D HA 4.685 - 43 D C 176.080 - 43 D CA 57.430 - 43 D CB 40.160 - 43 D N 122.708 - 44 D HN 8.390 - 44 D HA 4.695 - 44 D C 176.890 - 44 D CA 53.820 - 44 D CB 40.280 - 44 D N 117.398 - 45 G HN 8.430 - 45 G HA2 3.610 - 45 G HA3 4.390 - 45 G C 173.590 - 45 G CA 44.900 - 45 G N 109.208 - 46 Y HN 7.800 - 46 Y HA 4.615 - 46 Y C 173.110 - 46 Y CA 57.820 - 46 Y CB 38.800 - 46 Y N 122.978 - 47 E HN 7.510 - 47 E HA 5.745 - 47 E C 174.970 - 47 E CA 53.840 - 47 E CB 33.560 - 47 E CG 37.200 - 47 E N 126.878 - 48 C HN 8.490 - 48 C HA 4.745 - 48 C C 171.370 - 48 C CA 56.730 - 48 C CB 30.250 - 48 C N 119.318 - 49 D HN 8.410 - 49 D HA 5.685 - 49 D C 176.400 - 49 D CA 53.560 - 49 D CB 40.910 - 49 D N 122.358 - 50 V HN 9.600 - 50 V HA 4.685 - 50 V C 174.950 - 50 V CA 60.790 - 50 V CB 36.080 - 50 V N 123.138 - 51 L HN 9.000 - 51 L HA 4.855 - 51 L C 179.070 - 51 L CA 55.090 - 51 L CB 42.960 - 51 L CG 27.300 - 51 L N 125.788 - 52 G HN 9.000 - 52 G HA2 3.780 - 52 G HA3 4.170 - 52 G C 175.010 - 52 G CA 48.110 - 52 G N 109.148 - 53 K HN 7.930 - 53 K HA 4.435 - 53 K C 175.900 - 53 K CA 57.700 - 53 K CB 31.460 - 53 K N 115.708 - 54 D HN 8.140 - 54 D HA 5.175 - 54 D C 173.270 - 54 D CA 54.310 - 54 D CB 42.100 - 54 D N 121.448 - 55 I HN 7.550 - 55 I HA 4.585 - 55 I C 174.210 - 55 I CA 61.640 - 55 I CB 40.080 - 55 I N 118.358 - 56 L HN 9.160 - 56 L HA 4.915 - 56 L C 176.880 - 56 L CA 52.660 - 56 L CB 43.600 - 56 L N 125.018 - 57 L HN 9.360 - 57 L HA 4.545 - 57 L C 175.610 - 57 L CA 53.890 - 57 L CB 40.300 - 57 L CG 26.800 - 57 L N 126.758 - 58 C HN 7.410 - 58 C HA 4.365 - 58 C C 172.410 - 58 C CA 55.400 - 58 C CB 28.420 - 58 C N 119.018 - 59 D HN 8.110 - 59 D HA 4.605 - 59 D C 177.560 - 59 D CA 55.490 - 59 D N 122.368 - 60 P HA 4.735 - 60 P C 175.760 - 60 P CA 62.690 - 60 P CB 34.910 - 60 P CG 24.000 - 61 I HN 8.980 - 61 I HA 3.975 - 61 I C 174.400 - 61 I CA 60.980 - 61 I CB 38.500 - 61 I N 122.478 - 62 P HA 4.595 - 62 P C 177.980 - 62 P CA 62.690 - 62 P CB 32.930 - 62 P CG 24.700 - 63 L HN 8.450 - 63 L HA 3.835 - 63 L C 176.370 - 63 L CA 56.340 - 63 L CB 42.260 - 63 L CG 27.000 - 63 L N 120.548 - 64 D HN 9.350 - 64 D HA 4.335 - 64 D C 174.990 - 64 D CA 56.480 - 64 D CB 37.810 - 64 D N 115.898 - 65 T HN 7.290 - 65 T HA 4.255 - 65 T C 173.600 - 65 T CA 63.430 - 65 T CB 69.280 - 65 T N 116.088 - 66 E HN 8.580 - 66 E HA 4.865 - 66 E C 174.530 - 66 E CA 56.530 - 66 E CB 30.000 - 66 E CG 36.700 - 66 E N 128.748 - 67 V HN 8.800 - 67 V HA 4.795 - 67 V C 174.530 - 67 V CA 58.580 - 67 V CB 34.940 - 67 V N 118.238 - 68 T HN 8.840 - 68 T HA 4.815 - 68 T C 170.790 - 68 T CA 62.700 - 68 T CB 71.530 - 68 T N 117.948 - 69 A HN 8.750 - 69 A HA 5.105 - 69 A C 176.240 - 69 A CA 49.770 - 69 A CB 19.840 - 69 A N 128.738 - 70 L HN 8.960 - 70 L HA 4.735 - 70 L C 176.220 - 70 L CA 54.350 - 70 L CB 43.070 - 70 L CG 27.000 - 70 L N 125.728 - 71 S HN 8.460 - 71 S HA 4.905 - 71 S C 174.550 - 71 S CA 57.180 - 71 S CB 64.900 - 71 S N 118.408 - 72 E HA 4.165 - 72 E C 174.690 - 72 E CA 56.760 - 72 E CB 29.630 - 72 E CG 36.400 - 73 D HN 7.890 - 73 D HA 4.785 - 73 D C 175.020 - 73 D CA 57.550 - 73 D CB 38.630 - 73 D N 120.218 - 74 E HA 4.275 - 74 E C 176.140 - 74 E CA 58.510 - 74 E CB 29.510 - 74 E CG 36.100 - 75 Y HN 8.290 - 75 Y HA 4.675 - 75 Y C 174.980 - 75 Y CA 54.220 - 75 Y CB 40.360 - 75 Y N 116.698 - 76 F HN 7.930 - 76 F HA 4.175 - 76 F C 175.130 - 76 F CA 56.710 - 76 F CB 40.240 - 76 F N 116.198 - 77 S HN 8.440 - 77 S HA 4.805 - 77 S C 172.820 - 77 S CA 57.490 - 77 S CB 64.650 - 77 S N 116.058 - 78 A HN 8.520 - 78 A HA 5.285 - 78 A C 177.400 - 78 A CA 51.570 - 78 A CB 19.700 - 78 A N 127.268 - 79 G HN 8.370 - 79 G HA2 4.370 - 79 G HA3 3.570 - 79 G C 171.100 - 79 G CA 44.990 - 79 G N 106.748 - 80 V HN 8.260 - 80 V HA 5.045 - 80 V C 176.240 - 80 V CA 60.210 - 80 V CB 35.700 - 80 V N 118.198 - 81 V HN 8.400 - 81 V HA 4.085 - 81 V C 176.420 - 81 V CA 64.400 - 81 V CB 32.400 - 81 V N 126.488 - 82 K HN 9.470 - 82 K HA 4.855 - 82 K C 175.770 - 82 K CA 52.940 - 82 K CB 33.900 - 82 K N 127.018 - 83 G HN 7.460 - 83 G HA2 4.060 - 83 G HA3 4.060 - 83 G C 170.480 - 83 G CA 45.520 - 83 G N 107.318 - 84 H HN 8.590 - 84 H HA 5.895 - 84 H C 174.530 - 84 H CA 55.620 - 84 H CB 35.230 - 84 H N 117.978 - 85 R HN 9.170 - 85 R HA 4.785 - 85 R C 173.090 - 85 R CA 55.650 - 85 R CB 33.620 - 85 R CG 26.600 - 85 R N 121.208 - 86 K HN 8.710 - 86 K HA 5.415 - 86 K C 175.920 - 86 K CA 54.860 - 86 K CB 34.110 - 86 K CG 25.400 - 86 K N 124.688 - 87 E HN 8.780 - 87 E HA 4.655 - 87 E C 175.880 - 87 E CA 55.460 - 87 E CB 32.140 - 87 E CG 35.700 - 87 E N 124.318 - 89 G HA2 3.660 - 89 G HA3 4.170 - 89 G CA 45.140 - 90 E HN 7.950 - 90 E HA 4.725 - 90 E C 174.050 - 90 E CA 54.350 - 90 E CB 32.160 - 90 E CG 36.000 - 90 E N 121.988 - 91 L HN 8.390 - 91 L HA 4.995 - 91 L C 174.160 - 91 L CA 54.500 - 91 L CB 44.100 - 91 L CG 27.100 - 91 L N 126.268 - 92 Y HN 9.290 - 92 Y HA 5.395 - 92 Y C 174.960 - 92 Y CA 56.020 - 92 Y CB 42.330 - 92 Y N 123.868 - 93 Y HN 9.890 - 93 Y HA 5.345 - 93 Y C 175.320 - 93 Y CA 57.450 - 93 Y CB 42.900 - 93 Y N 118.708 - 94 S HN 8.330 - 94 S HA 4.235 - 94 S C 174.050 - 94 S CA 55.690 - 94 S CB 60.500 - 94 S N 120.388 - 95 I HN 8.980 - 95 I HA 4.775 - 95 I C 175.010 - 95 I CA 57.780 - 95 I CB 38.110 - 95 I N 129.708 - 96 E HN 9.370 - 96 E HA 5.155 - 96 E C 175.110 - 96 E CA 54.580 - 96 E CB 33.600 - 96 E N 130.138 - 97 K HN 8.870 - 97 K HA 4.705 - 97 K C 175.390 - 97 K CA 56.200 - 97 K CB 34.910 - 97 K CG 24.600 - 97 K N 128.518 - 98 E HN 9.630 - 98 E HA 4.015 - 98 E C 176.420 - 98 E CA 57.080 - 98 E CB 27.160 - 98 E CG 36.400 - 98 E N 126.798 - 99 G HN 8.670 - 99 G HA2 3.570 - 99 G HA3 4.100 - 99 G C 173.470 - 99 G CA 45.580 - 99 G N 104.168 - 100 Q HN 7.840 - 100 Q HA 4.825 - 100 Q C 174.510 - 100 Q CA 54.020 - 100 Q CB 31.480 - 100 Q CG 33.500 - 100 Q N 119.748 - 101 R HN 8.690 - 101 R HA 5.305 - 101 R C 175.080 - 101 R CA 54.950 - 101 R CB 31.660 - 101 R CG 27.500 - 101 R N 122.548 - 102 K HN 8.060 - 102 K HA 4.505 - 102 K C 174.560 - 102 K CA 54.810 - 102 K CB 37.000 - 102 K CG 25.600 - 102 K N 122.858 - 103 W HN 8.420 - 103 W HA 5.685 - 103 W C 176.870 - 103 W CA 56.200 - 103 W CB 30.600 - 103 W N 121.428 - 104 Y HN 10.000 - 104 Y HA 5.095 - 104 Y C 175.450 - 104 Y CA 57.040 - 104 Y CB 42.670 - 104 Y N 122.558 - 105 K HN 9.110 - 105 K HA 4.115 - 105 K C 177.000 - 105 K CA 56.940 - 105 K CB 33.260 - 105 K N 122.898 - 106 R HN 7.940 - 106 R HA 4.155 - 106 R C 178.890 - 106 R CA 61.020 - 106 R CB 31.670 - 106 R N 121.138 - 107 M HN 8.820 - 107 M HA 4.705 - 107 M C 175.320 - 107 M CA 57.820 - 107 M CB 32.460 - 107 M CG 31.200 - 107 M N 113.948 - 108 A HN 8.160 - 108 A HA 4.705 - 108 A C 174.350 - 108 A CA 51.840 - 108 A CB 19.650 - 108 A N 122.558 - 109 V HN 7.480 - 109 V HA 4.495 - 109 V C 174.510 - 109 V CA 62.730 - 109 V CB 31.800 - 109 V N 119.188 - 110 I HN 8.990 - 110 I HA 4.965 - 110 I C 173.900 - 110 I CA 58.520 - 110 I CB 41.500 - 110 I N 124.438 - 111 L HN 8.250 - 111 L HA 5.475 - 111 L C 176.510 - 111 L CA 52.980 - 111 L CB 44.040 - 111 L CG 27.200 - 111 L N 116.528 - 112 S HN 9.030 - 112 S HA 3.935 - 112 S C 173.570 - 112 S CA 57.050 - 112 S CB 62.400 - 112 S N 119.418 - 113 L HN 8.200 - 113 L HA 4.305 - 113 L C 178.720 - 113 L CA 58.940 - 113 L CB 41.160 - 113 L CG 27.000 - 113 L N 122.488 - 114 E HN 8.400 - 114 E HA 4.125 - 114 E C 179.380 - 114 E CA 59.530 - 114 E CB 29.280 - 114 E CG 36.400 - 114 E N 116.778 - 115 Q HN 7.590 - 115 Q HA 4.045 - 115 Q C 179.720 - 115 Q CA 57.900 - 115 Q CB 27.520 - 115 Q N 118.598 - 116 G HN 9.170 - 116 G HA2 2.860 - 116 G HA3 3.250 - 116 G C 175.900 - 116 G CA 46.380 - 116 G N 107.268 - 117 N HN 8.560 - 117 N HA 4.605 - 117 N C 178.480 - 117 N CA 55.540 - 117 N CB 37.290 - 117 N N 120.818 - 118 R HN 7.270 - 118 R HA 4.325 - 118 R C 177.010 - 118 R CA 58.440 - 118 R CB 29.930 - 118 R CG 27.400 - 118 R N 117.538 - 119 L HN 7.340 - 119 L HA 4.775 - 119 L C 177.350 - 119 L CA 54.930 - 119 L CB 43.600 - 119 L CG 27.400 - 119 L N 117.648 - 120 R HN 7.370 - 120 R HA 3.675 - 120 R C 178.040 - 120 R CA 60.170 - 120 R CB 30.460 - 120 R N 120.778 - 121 E HN 8.640 - 121 E HA 3.975 - 121 E C 177.630 - 121 E CA 59.810 - 121 E CB 28.870 - 121 E CG 36.400 - 121 E N 119.868 - 122 Q HN 7.870 - 122 Q HA 4.215 - 122 Q C 177.160 - 122 Q CA 57.310 - 122 Q CB 29.980 - 122 Q CG 33.500 - 122 Q N 115.448 - 123 Y HN 8.130 - 123 Y HA 4.905 - 123 Y C 175.450 - 123 Y CA 58.050 - 123 Y CB 39.490 - 123 Y N 113.338 - 124 G HN 8.350 - 124 G HA2 3.960 - 124 G HA3 4.460 - 124 G C 173.840 - 124 G CA 45.580 - 124 G N 109.928 - 125 L HN 8.320 - 125 L HA 4.295 - 125 L C 177.500 - 125 L CA 56.140 - 125 L CB 41.900 - 125 L CG 27.800 - 125 L N 123.418 - 126 G HN 8.040 - 126 G HA2 3.910 - 126 G HA3 4.140 - 126 G C 171.100 - 126 G CA 44.840 - 126 G N 109.068 - 127 P HA 4.565 - 127 P CA 63.150 - 127 P CB 31.900 - 127 P CG 27.400 - 128 Y HN 8.290 - 128 Y HA 4.645 - 128 Y C 175.390 - 128 Y CA 58.170 - 128 Y CB 38.820 - 128 Y N 121.188 - 129 E HN 8.070 - 129 E HA 4.345 - 129 E C 175.080 - 129 E CA 55.830 - 129 E CB 30.520 - 129 E CG 36.100 - 129 E N 123.888 - 130 A HN 8.090 - 130 A HA 4.385 - 130 A C 177.270 - 130 A CA 52.220 - 130 A CB 18.980 - 130 A N 125.478 - 131 V HN 8.020 - 131 V HA 4.265 - 131 V C 175.890 - 131 V CA 62.000 - 131 V CB 32.650 - 131 V N 119.468 - 132 T HN 7.840 - 132 T HA 4.565 - 132 T CA 58.560 - 132 T CB 70.120 - 132 T N 117.188 - 133 P HA 4.545 - 133 P C 176.680 - 133 P CA 63.010 - 133 P CB 31.880 - 133 P CG 27.400 - 134 L HN 8.270 - 134 L HA 4.465 - 134 L C 177.510 - 134 L CA 55.320 - 134 L CB 42.090 - 134 L CG 26.900 - 134 L N 122.208 - 135 T HN 8.000 - 135 T HA 4.425 - 135 T C 174.200 - 135 T CA 61.780 - 135 T CB 69.700 - 135 T N 115.098 - 136 K HN 8.260 - 136 K HA 4.435 - 136 K C 175.950 - 136 K CA 55.970 - 136 K CB 32.950 - 136 K CG 25.000 - 136 K N 124.118 - 137 A HN 8.280 - 137 A HA 4.385 - 137 A C 177.340 - 137 A CA 52.520 - 137 A CB 18.930 - 137 A N 125.988 - 138 A HN 8.220 - 138 A HA 4.395 - 138 A C 177.330 - 138 A CA 52.400 - 138 A CB 18.900 - 138 A N 123.138 - 139 D HN 8.220 - 139 D HA 4.725 - 139 D C 176.170 - 139 D CA 54.250 - 139 D CB 40.950 - 139 D N 119.798 - 140 I HN 7.960 - 140 I HA 4.335 - 140 I C 176.080 - 140 I CA 61.070 - 140 I CB 38.670 - 140 I N 120.748 - 141 S HN 8.360 - 141 S HA 4.575 - 141 S C 174.690 - 141 S CA 58.230 - 141 S CB 63.460 - 141 S N 119.698 - 142 L HN 8.270 - 142 L HA 4.445 - 142 L C 177.190 - 142 L CA 55.420 - 142 L CB 41.900 - 142 L CG 26.900 - 142 L N 124.668 - 143 D HN 8.180 - 143 D HA 4.645 - 143 D C 176.090 - 143 D CA 54.790 - 143 D CB 40.910 - 143 D N 120.128 - 144 N HN 8.210 - 144 N HA 4.785 - 144 N C 175.180 - 144 N CA 53.490 - 144 N CB 38.670 - 144 N N 118.398 - 145 L HN 8.090 - 145 L HA 4.445 - 145 L C 177.500 - 145 L CA 55.490 - 145 L CB 42.080 - 145 L CG 26.900 - 145 L N 122.138 - 146 V HN 8.010 - 146 V HA 4.155 - 146 V C 176.370 - 146 V CA 62.790 - 146 V CB 32.470 - 146 V N 120.418 - 147 E HN 8.440 - 147 E HA 4.325 - 147 E C 177.130 - 147 E CA 57.080 - 147 E CB 29.780 - 147 E CG 36.000 - 147 E N 123.948 - 148 G HN 8.340 - 148 G HA2 3.930 - 148 G HA3 3.930 - 148 G C 174.290 - 148 G CA 45.670 - 148 G N 109.288 - 149 K HN 8.040 - 149 K HA 4.435 - 149 K C 176.580 - 149 K CA 56.300 - 149 K CB 32.860 - 149 K CG 25.000 - 149 K N 120.618 - 150 R HN 8.160 - 150 R HA 4.435 - 150 R CA 56.240 - 150 R CB 30.700 - 150 R CG 27.000 - 150 R N 121.378 - 151 K HN 8.240 - 151 K HA 4.425 - 151 K C 176.240 - 151 K CA 55.980 - 151 K CB 32.870 - 151 K CG 25.000 - 151 K N 122.778 - 152 R HN 8.320 - 152 R HA 4.435 - 152 R C 176.090 - 152 R CA 56.060 - 152 R CB 30.750 - 152 R CG 27.000 - 152 R N 122.988 - 153 R HN 8.420 - 153 R HA 4.435 - 153 R C 175.930 - 153 R CA 56.100 - 153 R CB 30.760 - 153 R CG 27.000 - 153 R N 123.018 - 154 S HN 8.380 - 154 S HA 4.595 - 154 S C 173.090 - 154 S CA 57.940 - 154 S CB 63.770 - 154 S N 125.818 - 155 N HN 8.070 - 155 N HA 4.585 - 155 N C 179.570 - 155 N CA 54.780 - 155 N CB 40.000 - 155 N N 126.098 - 15 V HN 8.600 - 15 V HA 5.305 - 15 V C 174.980 - 15 V CA 60.820 - 15 V N 116.018 - 30 T HN 8.210 - 30 T HA 4.755 - 30 T C 175.600 - 30 T CA 59.690 - 30 T N 120.778 - 36 G HN 8.340 - 36 G HA2 3.640 - 36 G HA3 4.090 - 36 G C 173.160 - 36 G CA 45.760 - 36 G N 105.588 - 38 Y HN 8.810 - 38 Y N 119.668 - 52 G HN 9.090 - 52 G HA2 4.300 - 52 G HA3 3.760 - 52 G C 175.900 - 52 G CA 48.080 - 52 G N 109.438 - 53 K HN 7.900 - 53 K HA 4.175 - 53 K CA 57.960 - 53 K CB 31.400 - 53 K N 115.668 - 56 L HN 9.200 - 56 L HA 4.925 - 56 L CA 52.750 - 56 L N 125.378 - 61 I HN 9.530 - 61 I HA 4.745 - 61 I C 175.330 - 61 I CA 61.950 - 61 I CB 37.790 - 61 I N 120.718 - 119 L HN 7.370 - 119 L HA 4.775 - 119 L C 177.330 - 119 L CA 54.930 - 119 L CB 43.600 - 119 L N 117.678 - 120 R HN 7.340 - 120 R HA 3.675 - 120 R C 177.830 - 120 R CA 60.140 - 120 R CB 30.510 - 120 R N 120.998 - 121 E HN 8.610 - 121 E HA 3.965 - 121 E CA 59.820 - 121 E CB 28.810 - 121 E N 119.418 - 124 G HN 8.580 - 124 G HA2 4.170 - 124 G HA3 4.170 - 124 G C 174.540 - 124 G CA 46.040 - 124 G N 111.008 - 125 L HN 8.400 - 125 L HA 4.235 - 125 L C 177.500 - 125 L CA 57.130 - 125 L CB 41.070 - 125 L N 125.938 - 126 G HN 7.260 - 126 G HA2 2.480 - 126 G HA3 3.650 - 126 G C 170.320 - 126 G CA 43.990 - 126 G N 106.488 - 130 A HN 8.380 - 130 A HA 4.465 - 130 A C 177.000 - 130 A CA 52.320 - 130 A CB 18.940 - 130 A N 125.898 - 131 V HN 8.120 - 131 V HA 4.285 - 131 V C 175.960 - 131 V CA 61.990 - 131 V CB 32.690 - 131 V N 119.898 - -S2 -5 0.259834308644 S -6 0.331359481532 G -7 0.455799566493 N -10 0.816797240377 V -11 0.782157505436 G -12 0.786208034395 L -13 0.81887235303 R -14 0.892187461635 V -15 0.922671358681 V -16 0.924495975483 A -17 0.892085936667 K -18 0.840951534182 W -19 0.78319273117 S -21 0.745873359093 N -22 0.768244698981 G -23 0.803604656168 Y -24 0.837473456757 F -25 0.862921340733 Y -26 0.877280587419 S -27 0.884328007607 G -28 0.883600753168 K -29 0.869099494833 I -30 0.851679081923 T -31 0.81297581937 R -32 0.769519165566 D -33 0.734609442981 V -34 0.711796165306 G -35 0.728810894939 A -36 0.754409113877 G -37 0.815159423334 K -38 0.855026256343 Y -39 0.887490791443 K -40 0.896339379742 L -41 0.887436930875 L -42 0.86958013099 F -43 0.823374871433 D -44 0.7754164947 D -45 0.776918152665 G -46 0.81186212694 Y -47 0.873963451866 E -48 0.884029964823 C -49 0.877532840438 D -50 0.860624563445 V -51 0.837350474015 L -52 0.824657473731 G -53 0.813570558871 K -54 0.831718311454 D -55 0.845834356409 I -56 0.865750609989 L -57 0.874657081799 L -58 0.879940692507 C -59 0.880239306511 D -60 0.853097418515 P -61 0.829073030879 I -62 0.813967939934 P -63 0.819673950646 L -64 0.82997635607 D -65 0.844280568332 T -66 0.863396256325 E -67 0.885405322907 V -68 0.890308053067 T -69 0.877893126651 A -70 0.833503969952 L -71 0.800104624828 S -72 0.774919070203 E -73 0.790668385171 D -74 0.807017734748 E -75 0.829890855472 Y -76 0.833518876135 F -77 0.832652938836 S -78 0.834825975941 A -79 0.825596802303 G -80 0.835458328227 V -81 0.832059225607 V -82 0.848465089735 K -83 0.845337740547 G -84 0.858930443452 H -85 0.853729379591 R -86 0.838250449245 K -87 0.780815224085 E -89 0.771421455457 G -90 0.830799291565 E -91 0.871211100628 L -92 0.889541830671 Y -93 0.891810836541 Y -94 0.890278909847 S -95 0.89315863166 I -96 0.88008825003 E -97 0.843239042124 K -98 0.816632451508 E -99 0.807712123025 G -100 0.831078845579 Q -101 0.850276708652 R -102 0.863115085673 K -103 0.854111952121 W -104 0.844678420349 Y -105 0.830787089571 K -106 0.840970464216 R -107 0.837330260404 M -108 0.853115594662 A -109 0.86362878458 V -110 0.891230628606 I -111 0.895828298399 L -112 0.883896597552 S -113 0.874144489772 L -114 0.88053539666 E -115 0.89036073923 Q -116 0.888610851709 G -117 0.858417986747 N -118 0.847734536143 R -119 0.848330537394 L -120 0.872249906235 R -121 0.869163809814 E -122 0.811401250258 Q -123 0.744303785102 Y -124 0.710313137645 G -125 0.723668933589 L -126 0.745190330517 G -127 0.64195656361 P -128 0.510495110841 Y -129 0.422911744101 E -130 0.418380577144 A -131 0.458650120481 V -132 0.489774320039 T -133 0.479846483953 P -134 0.449343474481 L -135 0.410843600813 T -136 0.375630744231 K -137 0.387235408227 A -138 0.43660789969 A -139 0.507713438119 D -140 0.469891215209 I -141 0.46604576614 S -142 0.460221833292 L -143 0.517995269718 D -144 0.413588033539 N -145 0.348133983746 L -146 0.284617241439 V -147 0.301386524725 E -148 0.283758342274 G -149 0.317279358868 K -150 0.334034504183 R -151 0.370536786366 K -152 0.301704357378 R -153 0.22419088757 R -154 0.159874508209 S -155 0.138552555138 N - -pH -7.10 diff --git a/train_model/shifts/5887.tab b/train_model/shifts/5887.tab deleted file mode 100644 index 445b6fb..0000000 --- a/train_model/shifts/5887.tab +++ /dev/null @@ -1,758 +0,0 @@ -REMARK 25 D HN 8.910 33.123 18.574 -REMARK 25 D HA 4.670 33.123 18.574 -REMARK 25 D CA 53.990 33.123 18.574 -REMARK 25 D CB 39.290 33.123 18.574 -REMARK 25 D N 119.047 33.123 18.574 -REMARK 26 R HN 8.610 35.287 18.574 -REMARK 26 R HA 3.580 35.287 18.574 -REMARK 26 R CA 58.390 35.287 18.574 -REMARK 26 R CB 28.790 35.287 18.574 -REMARK 26 R N 124.047 35.287 18.574 -REMARK 27 T HN 8.020 35.410 18.574 -REMARK 27 T HA 4.190 35.410 18.574 -REMARK 27 T CA 64.190 35.410 18.574 -REMARK 27 T CB 68.290 35.410 18.574 -REMARK 27 T N 109.947 35.410 18.574 -REMARK 28 Q HN 7.690 34.057 18.574 -REMARK 28 Q HA 4.300 34.057 18.574 -REMARK 28 Q CA 55.690 34.057 18.574 -REMARK 28 Q CB 28.690 34.057 18.574 -REMARK 28 Q N 118.647 34.057 18.574 -REMARK 108 I HN 8.620 30.677 18.574 -REMARK 108 I HA 4.090 30.677 18.574 -REMARK 108 I CA 59.990 30.677 18.574 -REMARK 108 I CB 39.590 30.677 18.574 -REMARK 108 I N 128.047 30.677 18.574 -REMARK 109 N HN 9.180 36.740 18.574 -REMARK 109 N HA 4.240 36.740 18.574 -REMARK 109 N CA 54.290 36.740 18.574 -REMARK 109 N CB 36.490 36.740 18.574 -REMARK 109 N N 125.947 36.740 18.574 -REMARK 110 D HN 8.110 37.027 18.574 -REMARK 110 D HA 4.260 37.027 18.574 -REMARK 110 D CA 55.690 37.027 18.574 -REMARK 110 D CB 39.290 37.027 18.574 -REMARK 110 D N 111.547 37.027 18.574 -REMARK 111 A HN 7.390 30.257 18.574 -REMARK 111 A HA 4.570 30.257 18.574 -REMARK 111 A CA 50.790 30.257 18.574 -REMARK 111 A CB 21.390 30.257 18.574 -REMARK 111 A N 121.947 30.257 18.574 -REMARK 127 G HN 7.980 32.463 18.574 -REMARK 127 G HA2 3.780 32.463 18.574 -REMARK 127 G HA3 3.700 32.463 18.574 -REMARK 127 G CA 45.890 32.463 18.574 -REMARK 127 G N 116.147 32.463 18.574 - -DATA SEQUENCE MGDKPIWEQI GSSFIQHYYQ LFDNDRTQLG AIYIDASCLT WEGQQFQGKA -DATA SEQUENCE AIVEKLSSLP FQKIQHSITA QDHQPTPDSC IISMVVGQLK ADEDPIMGFH -DATA SEQUENCE QMFLLKNIND AWVCTNDMFR LALHNFG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 G HN 8.540 - 2 G HA2 4.010 - 2 G HA3 3.980 - 2 G CA 45.090 - 2 G N 110.647 - 3 D HN 8.340 - 3 D CA 54.190 - 3 D CB 41.190 - 3 D N 120.247 - 4 K HN 8.370 - 4 K HA 4.470 - 4 K CB 32.090 - 4 K CG 24.390 - 4 K N 122.447 - 5 P HA 4.030 - 5 P CA 61.790 - 5 P CB 31.090 - 5 P CG 27.390 - 6 I HN 8.580 - 6 I HA 3.780 - 6 I CA 62.790 - 6 I CB 37.590 - 6 I N 122.947 - 7 W HN 6.530 - 7 W HA 4.220 - 7 W CA 58.590 - 7 W CB 26.890 - 7 W N 115.747 - 8 E HN 6.200 - 8 E HA 3.780 - 8 E CA 57.990 - 8 E CB 29.390 - 8 E CG 35.690 - 8 E N 120.747 - 9 Q HN 7.580 - 9 Q HA 3.790 - 9 Q CA 59.290 - 9 Q CB 28.090 - 9 Q N 120.947 - 10 I HN 8.100 - 10 I HA 3.380 - 10 I CA 63.890 - 10 I CB 37.290 - 10 I N 119.847 - 11 G HN 7.880 - 11 G HA2 3.330 - 11 G CA 47.290 - 11 G N 107.947 - 12 S HN 7.740 - 12 S HA 4.510 - 12 S CA 61.290 - 12 S CB 62.990 - 12 S N 115.347 - 13 S HN 7.520 - 13 S CB 62.490 - 13 S N 118.847 - 14 F HN 8.370 - 14 F HA 4.090 - 14 F CA 61.990 - 14 F CB 38.690 - 14 F N 124.247 - 15 I HN 8.480 - 15 I HA 3.510 - 15 I CA 63.590 - 15 I CB 37.090 - 15 I N 117.847 - 16 Q HN 7.750 - 16 Q HA 3.990 - 16 Q CA 58.990 - 16 Q CB 28.090 - 16 Q N 118.747 - 17 H HN 7.690 - 17 H HA 4.330 - 17 H CA 58.390 - 17 H CB 29.190 - 17 H N 118.647 - 18 Y HN 8.680 - 18 Y HA 3.260 - 18 Y CA 61.990 - 18 Y CB 38.090 - 18 Y N 120.247 - 19 Y HN 7.990 - 19 Y HA 4.000 - 19 Y CA 62.390 - 19 Y CB 36.790 - 19 Y N 114.847 - 20 Q HN 7.730 - 20 Q HA 4.120 - 20 Q CA 59.290 - 20 Q CB 27.790 - 20 Q N 120.547 - 21 L HN 7.940 - 21 L HA 3.930 - 21 L CA 57.490 - 21 L CB 41.290 - 21 L N 119.647 - 22 F HN 8.840 - 22 F HA 3.200 - 22 F CA 60.290 - 22 F CB 38.590 - 22 F N 120.547 - 23 D HN 8.260 - 23 D HA 4.740 - 23 D CA 55.290 - 23 D CB 39.090 - 23 D N 114.147 - 24 N HN 7.720 - 24 N HA 4.970 - 24 N CA 54.990 - 24 N CB 41.190 - 24 N N 117.847 - 29 L HN 7.290 - 29 L HA 3.880 - 29 L CA 56.890 - 29 L CB 42.290 - 29 L N 118.547 - 30 G HN 7.990 - 30 G HA2 3.970 - 30 G HA3 3.680 - 30 G CA 47.890 - 30 G N 104.547 - 31 A HN 7.180 - 31 A HA 4.270 - 31 A CA 53.790 - 31 A CB 19.190 - 31 A N 118.247 - 32 I HN 7.620 - 32 I HA 4.490 - 32 I CA 60.290 - 32 I CB 37.590 - 32 I N 111.447 - 33 Y HN 7.210 - 33 Y HA 5.340 - 33 Y CA 56.890 - 33 Y CB 42.090 - 33 Y N 117.447 - 34 I HN 9.030 - 34 I HA 4.090 - 34 I CA 59.790 - 34 I N 112.147 - 35 D HN 8.850 - 35 D HA 4.550 - 35 D CA 58.790 - 35 D CB 39.590 - 35 D N 123.047 - 36 A HN 7.770 - 36 A HA 4.570 - 36 A CA 51.490 - 36 A CB 18.490 - 36 A N 118.247 - 37 S HN 7.880 - 37 S HA 4.970 - 37 S CA 61.290 - 37 S CB 64.190 - 37 S N 117.047 - 38 C HN 8.070 - 38 C HA 5.080 - 38 C CA 58.190 - 38 C CB 30.090 - 38 C N 120.547 - 39 L HN 8.770 - 39 L CA 52.590 - 39 L CB 47.790 - 39 L N 127.047 - 40 T HN 9.170 - 40 T HA 5.600 - 40 T CA 61.790 - 40 T CB 69.490 - 40 T N 124.047 - 41 W HN 9.650 - 41 W HA 5.160 - 41 W CA 56.290 - 41 W CB 30.590 - 41 W N 128.947 - 42 E HN 8.840 - 42 E HA 4.040 - 42 E CA 57.090 - 42 E CB 28.690 - 42 E CG 30.890 - 42 E N 128.947 - 43 G HN 9.500 - 43 G HA2 4.280 - 43 G HA3 3.700 - 43 G CA 45.690 - 43 G N 104.947 - 44 Q HN 7.850 - 44 Q HA 4.640 - 44 Q CA 54.490 - 44 Q CB 30.090 - 44 Q CG 33.590 - 44 Q N 121.747 - 45 Q HN 8.660 - 45 Q HA 5.310 - 45 Q CA 55.590 - 45 Q CB 30.890 - 45 Q CG 34.890 - 45 Q N 125.347 - 46 F HN 9.770 - 46 F HA 4.570 - 46 F CA 57.490 - 46 F CB 41.390 - 46 F N 124.347 - 47 Q HN 8.850 - 47 Q HA 4.850 - 47 Q CA 55.390 - 47 Q CB 29.790 - 47 Q CG 33.790 - 47 Q N 123.047 - 48 G HN 8.710 - 48 G HA2 4.530 - 48 G HA3 4.320 - 48 G CA 44.390 - 48 G N 115.447 - 49 K HN 7.430 - 49 K HA 3.570 - 49 K CA 60.690 - 49 K CB 32.790 - 49 K N 120.747 - 50 A HN 8.520 - 50 A HA 4.030 - 50 A CA 55.390 - 50 A CB 17.390 - 50 A N 119.547 - 51 A HN 8.260 - 51 A HA 4.170 - 51 A CA 54.290 - 51 A CB 18.590 - 51 A N 121.247 - 52 I HN 8.010 - 52 I HA 3.050 - 52 I CA 65.990 - 52 I CB 37.990 - 52 I N 120.547 - 53 V HN 8.540 - 53 V HA 3.300 - 53 V CA 66.690 - 53 V CB 30.990 - 53 V N 118.647 - 54 E HN 7.920 - 54 E HA 3.900 - 54 E CA 59.290 - 54 E CB 28.990 - 54 E CG 35.690 - 54 E N 122.147 - 55 K HN 7.520 - 55 K HA 3.730 - 55 K CA 57.290 - 55 K CB 29.690 - 55 K N 120.947 - 56 L HN 8.250 - 56 L CA 56.990 - 56 L CB 41.090 - 56 L CG 25.590 - 56 L N 117.547 - 57 S HN 8.290 - 57 S HA 3.910 - 57 S CA 61.190 - 57 S CB 62.890 - 57 S N 113.547 - 58 S HN 7.440 - 58 S HA 4.330 - 58 S CA 58.290 - 58 S CB 63.990 - 58 S N 114.747 - 59 L HN 6.750 - 59 L CA 52.790 - 59 L CB 40.790 - 59 L CG 25.890 - 59 L N 124.147 - 60 P HA 4.400 - 60 P CA 63.690 - 60 P CB 29.690 - 61 F HN 6.750 - 61 F HA 5.160 - 61 F CA 54.290 - 61 F CB 40.190 - 61 F N 117.847 - 62 Q HN 10.540 - 62 Q HA 4.530 - 62 Q CA 57.290 - 62 Q CB 29.390 - 62 Q CG 33.590 - 62 Q N 124.547 - 63 K HN 9.320 - 63 K HA 4.750 - 63 K CA 54.790 - 63 K CB 34.790 - 63 K CG 24.390 - 63 K N 123.347 - 64 I HN 8.940 - 64 I HA 4.860 - 64 I CA 59.190 - 64 I CB 40.790 - 64 I N 123.047 - 65 Q HN 7.900 - 65 Q HA 4.660 - 65 Q CA 53.890 - 65 Q CB 32.390 - 65 Q CG 30.590 - 65 Q N 122.947 - 66 H HN 9.840 - 66 H HA 4.960 - 66 H CA 56.490 - 66 H CB 30.990 - 66 H N 124.547 - 67 S HN 9.310 - 67 S HA 4.750 - 67 S CA 56.890 - 67 S CB 64.290 - 67 S N 117.947 - 68 I HN 8.980 - 68 I HA 3.990 - 68 I CA 61.090 - 68 I CB 37.290 - 68 I N 127.047 - 69 T HN 9.150 - 69 T HA 3.920 - 69 T CA 63.890 - 69 T CB 68.190 - 69 T N 125.947 - 70 A HN 8.240 - 70 A HA 4.550 - 70 A CA 51.690 - 70 A CB 20.690 - 70 A N 123.147 - 71 Q HN 8.280 - 71 Q HA 5.390 - 71 Q CA 52.890 - 71 Q CB 32.490 - 71 Q N 114.647 - 72 D HN 8.560 - 72 D HA 5.070 - 72 D CA 53.090 - 72 D CB 46.990 - 72 D N 121.647 - 73 H HN 8.440 - 73 H HA 5.950 - 73 H CA 54.590 - 73 H CB 35.690 - 73 H N 118.147 - 74 Q HN 9.440 - 74 Q HA 4.420 - 74 Q CA 52.490 - 74 Q CB 33.090 - 74 Q N 121.347 - 75 P HA 5.170 - 75 P CA 61.190 - 75 P CB 31.490 - 76 T HN 8.110 - 76 T HA 5.160 - 76 T CA 58.390 - 76 T CB 67.990 - 76 T N 111.547 - 77 P HA 4.500 - 77 P CA 64.390 - 77 P CB 31.690 - 77 P CG 27.590 - 78 D HN 7.420 - 78 D HA 4.950 - 78 D CA 53.490 - 78 D CB 40.190 - 78 D N 113.847 - 79 S HN 8.080 - 79 S HA 4.370 - 79 S CA 60.490 - 79 S CB 63.790 - 79 S N 109.347 - 80 C HN 7.340 - 80 C HA 5.340 - 80 C CA 57.990 - 80 C CB 29.190 - 80 C N 115.447 - 81 I HN 8.780 - 81 I HA 4.820 - 81 I CA 60.990 - 81 I CB 42.090 - 81 I N 123.547 - 82 I HN 9.310 - 82 I CA 58.890 - 82 I CB 41.590 - 82 I N 127.247 - 83 S HN 9.090 - 83 S HA 5.520 - 83 S CA 58.090 - 83 S CB 66.690 - 83 S N 123.047 - 84 M HN 9.050 - 84 M HA 5.170 - 84 M CA 54.590 - 84 M CB 37.690 - 84 M N 123.547 - 85 V HN 9.660 - 85 V HA 4.870 - 85 V CA 60.190 - 85 V CB 35.590 - 85 V N 126.247 - 86 V HN 8.230 - 86 V HA 4.370 - 86 V CA 59.190 - 86 V CB 33.890 - 86 V N 122.047 - 87 G HN 7.190 - 87 G HA2 4.450 - 87 G HA3 3.940 - 87 G CA 45.990 - 87 G N 111.847 - 88 Q HN 8.970 - 88 Q HA 5.420 - 88 Q CA 53.790 - 88 Q CB 32.790 - 88 Q N 118.747 - 89 L HN 9.760 - 89 L HA 5.020 - 89 L CA 53.290 - 89 L CB 45.190 - 89 L CG 25.890 - 89 L N 122.447 - 90 K HN 8.200 - 90 K HA 4.550 - 90 K CA 54.490 - 90 K CB 35.090 - 90 K N 124.747 - 91 A HN 9.040 - 91 A HA 4.940 - 91 A CA 49.490 - 91 A CB 19.890 - 91 A N 134.947 - 92 D HN 8.990 - 92 D HA 4.240 - 92 D CA 56.590 - 92 D CB 39.990 - 92 D N 120.747 - 93 E HN 8.230 - 93 E HA 4.630 - 93 E CA 54.690 - 93 E CB 28.690 - 93 E N 122.047 - 94 D HN 8.500 - 94 D HA 4.800 - 94 D CA 53.590 - 94 D CB 42.990 - 94 D N 124.347 - 95 P CA 62.490 - 95 P CB 31.690 - 95 P CG 27.490 - 96 I HN 8.220 - 96 I HA 4.020 - 96 I CA 62.490 - 96 I CB 38.290 - 96 I N 122.447 - 97 M HN 8.500 - 97 M HA 4.910 - 97 M CA 53.390 - 97 M CB 36.190 - 97 M CG 31.490 - 97 M N 124.347 - 98 G HN 8.610 - 98 G HA2 3.400 - 98 G CA 44.790 - 98 G N 109.947 - 99 F HN 8.280 - 99 F HA 5.040 - 99 F CA 56.290 - 99 F CB 43.390 - 99 F N 117.747 - 100 H HN 8.520 - 100 H HA 4.940 - 100 H CA 53.190 - 100 H CB 33.090 - 100 H N 119.547 - 101 Q HN 9.130 - 101 Q HA 6.090 - 101 Q CA 54.190 - 101 Q N 125.147 - 102 M HN 8.200 - 102 M HA 5.270 - 102 M CA 52.890 - 102 M CB 34.690 - 102 M N 124.747 - 103 F HN 8.810 - 103 F HA 5.540 - 103 F CA 55.690 - 103 F CB 43.590 - 103 F N 118.047 - 104 L HN 8.850 - 104 L HA 5.350 - 104 L CA 53.990 - 104 L CB 45.890 - 104 L CG 27.690 - 104 L N 123.047 - 105 L HN 9.750 - 105 L HA 5.600 - 105 L CA 52.590 - 105 L CB 45.090 - 105 L N 126.347 - 106 K HN 9.340 - 106 K HA 4.840 - 106 K CA 54.690 - 106 K CB 38.290 - 106 K CG 25.290 - 106 K N 122.947 - 107 N HN 8.310 - 107 N HA 4.260 - 107 N CA 51.790 - 107 N CB 37.590 - 107 N N 126.847 - 112 W HN 8.470 - 112 W HA 4.780 - 112 W CA 57.290 - 112 W CB 28.190 - 112 W N 121.947 - 113 V HN 9.030 - 113 V HA 4.790 - 113 V CA 58.790 - 113 V CB 34.590 - 113 V N 118.747 - 114 C HN 9.100 - 114 C HA 5.200 - 114 C CA 57.590 - 114 C CB 27.790 - 114 C N 120.747 - 115 T HN 9.270 - 115 T HA 4.330 - 115 T CA 63.490 - 115 T CB 68.190 - 115 T N 119.047 - 116 N HN 7.860 - 116 N HA 5.710 - 116 N CA 54.390 - 116 N CB 41.090 - 116 N N 124.347 - 117 D HN 8.630 - 117 D HA 5.650 - 117 D CA 52.690 - 117 D CB 45.490 - 117 D N 126.247 - 118 M HN 8.930 - 118 M HA 5.480 - 118 M CA 55.190 - 118 M CB 37.890 - 118 M CG 33.690 - 118 M N 126.847 - 119 F HN 8.900 - 119 F HA 5.100 - 119 F CA 56.990 - 119 F CB 44.290 - 119 F N 121.847 - 120 R HN 8.150 - 120 R HA 4.210 - 120 R CA 54.290 - 120 R CB 34.690 - 120 R N 130.647 - 121 L HN 8.930 - 121 L HA 4.280 - 121 L CA 54.090 - 121 L CB 42.690 - 121 L CG 22.090 - 121 L N 124.547 - 122 A HN 8.130 - 122 A HA 4.190 - 122 A CA 51.090 - 122 A CB 18.890 - 122 A N 124.847 - 123 L HN 8.010 - 123 L HA 4.290 - 123 L CA 54.790 - 123 L CB 42.090 - 123 L N 122.447 - 124 H HN 8.200 - 124 H HA 4.510 - 124 H CA 55.090 - 124 H CB 30.390 - 124 H N 119.647 - 125 N HN 8.160 - 125 N HA 4.630 - 125 N CA 52.590 - 125 N CB 38.590 - 125 N N 119.647 - 126 F HN 8.260 - 126 F HA 4.640 - 126 F CA 57.290 - 126 F CB 39.290 - 126 F N 121.247 - -S2 -2 0.655948609738 G -3 0.68734868599 D -4 0.731072750477 K -5 0.795513650813 P -6 0.832800982576 I -7 0.869946722078 W -8 0.881734959916 E -9 0.89007438723 Q -10 0.888168135267 I -11 0.882630848259 G -12 0.875329573813 S -13 0.879525385323 S -14 0.886768494945 F -15 0.889779419244 I -16 0.895231470902 Q -17 0.905771172739 H -18 0.9200437598 Y -19 0.91269114725 Y -20 0.901487876152 Q -21 0.890575096518 L -22 0.888175255907 F -23 0.86040845657 D -24 0.830701398759 N -29 0.841678011312 L -30 0.826855914706 G -31 0.83434644749 A -32 0.859163227941 I -33 0.890905813412 Y -34 0.896131318015 I -35 0.895720168246 D -36 0.874349340602 A -37 0.876858522922 S -38 0.883270985917 C -39 0.908623583829 L -40 0.906200847806 T -41 0.873309135933 W -42 0.831121075585 E -43 0.812188681262 G -44 0.813566679908 Q -45 0.822489018289 Q -46 0.815302935256 F -47 0.831821870193 Q -48 0.857062560582 G -49 0.884115776288 K -50 0.890139568291 A -51 0.895879051652 A -52 0.913568583843 I -53 0.917892266718 V -54 0.905206388933 E -55 0.886682167944 K -56 0.864744227391 L -57 0.831368686024 S -58 0.754455432069 S -59 0.752922399893 L -60 0.77397098698 P -61 0.858860398443 F -62 0.8716949465 Q -63 0.881914415569 K -64 0.87744293549 I -65 0.86645837397 Q -66 0.839088827878 H -67 0.831484381904 S -68 0.832378038481 I -69 0.865791642749 T -70 0.878416987114 A -71 0.902886796631 Q -72 0.888919986351 D -73 0.888480143032 H -74 0.869911512894 Q -75 0.859945008975 P -76 0.828128958133 T -77 0.790885242133 P -78 0.791605690675 D -79 0.812820506845 S -80 0.865292589747 C -81 0.886985189641 I -82 0.904323046967 I -83 0.907874592691 S -84 0.907062207845 M -85 0.89597074882 V -86 0.88486772298 V -87 0.87951086435 G -88 0.88857766419 Q -89 0.897454655115 L -90 0.904386925332 K -91 0.902041076999 A -92 0.890248535216 D -93 0.855675121669 E -94 0.815173696799 D -95 0.788996045509 P -96 0.786962263602 I -97 0.811808934102 M -98 0.831605205574 G -99 0.869564562059 F -100 0.893955129362 H -101 0.927998052069 Q -102 0.931593796191 M -103 0.934761220289 F -104 0.931386176753 L -105 0.929735900764 L -106 0.912629123473 K -107 0.895552083522 N -112 0.700826798944 W -113 0.857917243671 V -114 0.873791068035 C -115 0.880247458068 T -116 0.889562703752 N -117 0.904890713005 D -118 0.904828916012 M -119 0.86830724807 F -120 0.818332300484 R -121 0.720617420276 L -122 0.636210668173 A -123 0.539835470334 L -124 0.483497911963 H -125 0.451480058995 N -126 0.446508234391 F - -pH -6.50 diff --git a/train_model/shifts/5891.tab b/train_model/shifts/5891.tab deleted file mode 100644 index 4d5e8f0..0000000 --- a/train_model/shifts/5891.tab +++ /dev/null @@ -1,709 +0,0 @@ -REMARK 3 K HN 8.409 36.177 14.974 -REMARK 3 K N 124.022 36.177 14.974 -REMARK 3 K CA 56.314 36.177 14.974 -REMARK 3 K HA 4.296 36.177 14.974 -REMARK 3 K C 176.397 36.177 14.974 -REMARK 3 K CB 32.856 36.177 14.974 -REMARK 3 K CG 24.615 36.177 14.974 -REMARK 4 K HN 8.408 31.643 14.974 -REMARK 4 K N 123.948 31.643 14.974 -REMARK 4 K CA 56.314 31.643 14.974 -REMARK 4 K HA 4.405 31.643 14.974 -REMARK 4 K C 176.370 31.643 14.974 -REMARK 4 K CB 34.124 31.643 14.974 -REMARK 4 K CG 25.249 31.643 14.974 -REMARK 5 S HN 8.862 27.417 14.974 -REMARK 5 S N 119.035 27.417 14.974 -REMARK 5 S CA 65.125 27.417 14.974 -REMARK 5 S HA 4.519 27.417 14.974 -REMARK 5 S C 174.497 27.417 14.974 -REMARK 5 S CB 57.000 27.417 14.974 -REMARK 6 K HN 8.724 25.093 14.974 -REMARK 6 K N 121.725 25.093 14.974 -REMARK 6 K CA 60.117 25.093 14.974 -REMARK 6 K HA 4.010 25.093 14.974 -REMARK 6 K C 178.444 25.093 14.974 -REMARK 6 K CB 32.222 25.093 14.974 -REMARK 6 K CG 24.615 25.093 14.974 -REMARK 53 E HN 8.725 26.317 14.974 -REMARK 53 E N 128.958 26.317 14.974 -REMARK 53 E CA 55.046 26.317 14.974 -REMARK 53 E HA 4.446 26.317 14.974 -REMARK 53 E C 175.856 26.317 14.974 -REMARK 53 E CB 30.954 26.317 14.974 -REMARK 53 E CG 36.026 26.317 14.974 -REMARK 54 G HN 8.957 26.623 14.974 -REMARK 54 G N 117.351 26.623 14.974 -REMARK 54 G CA 47.000 26.623 14.974 -REMARK 54 G HA2 3.521 26.623 14.974 -REMARK 54 G HA3 3.892 26.623 14.974 -REMARK 54 G C 174.666 26.623 14.974 -REMARK 55 K HN 8.855 24.413 14.974 -REMARK 55 K N 125.988 24.413 14.974 -REMARK 55 K CA 55.680 24.413 14.974 -REMARK 55 K HA 4.257 24.413 14.974 -REMARK 55 K C 175.431 24.413 14.974 -REMARK 55 K CB 32.856 24.413 14.974 -REMARK 55 K CG 24.615 24.413 14.974 -REMARK 92 S HN 7.572 28.897 14.974 -REMARK 92 S N 114.498 28.897 14.974 -REMARK 92 S CA 58.875 28.897 14.974 -REMARK 92 S HA 4.231 28.897 14.974 -REMARK 92 S C 174.003 28.897 14.974 -REMARK 92 S CB 63.250 28.897 14.974 - -DATA SEQUENCE AKKKSKLEII QAILEACKSG SPKTRIMYGA NLSYALTGRY IKMLMDLEII -DATA SEQUENCE RQEGKQYMLT KKGEELLEDI RKFNEMRKNM DQLKEKINSV LSIRQ - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 A CA 52.000 - 1 A CB 19.500 - 2 K HN 8.533 - 2 K N 121.624 - 2 K CA 56.314 - 2 K HA 4.294 - 2 K C 176.245 - 2 K CB 32.856 - 2 K CG 24.615 - 7 L HN 8.293 - 7 L N 116.994 - 7 L CA 57.582 - 7 L HA 3.966 - 7 L C 179.363 - 7 L CB 41.098 - 7 L CG 27.151 - 8 E HN 7.688 - 8 E N 119.911 - 8 E CA 59.483 - 8 E HA 4.014 - 8 E C 179.883 - 8 E CB 30.303 - 8 E CG 37.294 - 9 I HN 8.069 - 9 I N 123.504 - 9 I CA 65.823 - 9 I HA 3.437 - 9 I C 177.281 - 9 I CB 37.928 - 10 I HN 8.218 - 10 I N 118.238 - 10 I CA 65.512 - 10 I HA 3.345 - 10 I C 177.611 - 10 I CB 37.392 - 11 Q HN 8.658 - 11 Q N 119.317 - 11 Q CA 60.117 - 11 Q HA 3.575 - 11 Q C 176.454 - 11 Q CB 27.784 - 11 Q CG 32.856 - 12 A HN 7.517 - 12 A N 119.683 - 12 A CA 55.125 - 12 A HA 4.098 - 12 A C 181.118 - 12 A CB 18.250 - 13 I HN 7.956 - 13 I N 119.496 - 13 I CA 65.823 - 13 I HA 3.481 - 13 I C 177.719 - 13 I CB 37.928 - 14 L HN 8.642 - 14 L N 119.179 - 14 L CA 58.216 - 14 L HA 3.814 - 14 L C 179.060 - 14 L CB 41.098 - 14 L CG 25.883 - 15 E HN 8.819 - 15 E N 117.099 - 15 E CA 59.483 - 15 E HA 3.886 - 15 E C 179.911 - 15 E CB 29.052 - 15 E CG 37.294 - 16 A HN 7.582 - 16 A N 121.645 - 16 A CA 54.500 - 16 A HA 4.234 - 16 A C 180.087 - 16 A CB 18.250 - 17 C HN 7.865 - 17 C N 115.351 - 17 C CA 62.000 - 17 C HA 4.342 - 17 C C 175.878 - 17 C CB 27.625 - 18 K HN 7.779 - 18 K N 123.588 - 18 K CA 59.483 - 18 K HA 3.983 - 18 K C 177.274 - 18 K CB 32.222 - 18 K CG 24.615 - 19 S HN 7.857 - 19 S N 111.418 - 19 S CA 58.250 - 19 S HA 4.633 - 19 S C 174.544 - 19 S CB 63.875 - 20 G HN 7.517 - 20 G N 111.596 - 20 G CA 45.125 - 20 G HA2 4.169 - 20 G HA3 4.169 - 20 G C 173.999 - 21 S HN 8.474 - 21 S N 118.648 - 21 S CA 57.003 - 21 S HA 5.188 - 21 S CB 67.628 - 22 P CA 62.019 - 22 P C 177.869 - 22 P CB 32.856 - 22 P CG 27.151 - 23 K HN 9.382 - 23 K N 121.960 - 23 K CA 60.751 - 23 K HA 3.763 - 23 K C 177.767 - 23 K CB 32.856 - 23 K CG 25.249 - 24 T HN 8.202 - 24 T N 109.090 - 24 T CA 65.189 - 24 T HA 4.016 - 24 T C 175.575 - 24 T CB 68.250 - 25 R HN 6.867 - 25 R N 120.402 - 25 R CA 58.216 - 25 R HA 4.340 - 25 R C 178.761 - 25 R CB 30.320 - 25 R CG 27.151 - 26 I HN 7.462 - 26 I N 121.990 - 26 I CA 65.189 - 26 I HA 3.473 - 26 I C 176.340 - 26 I CB 37.928 - 27 M HN 7.943 - 27 M N 118.815 - 27 M CA 58.849 - 27 M HA 3.947 - 27 M C 177.675 - 27 M CB 33.490 - 27 M CG 30.954 - 28 Y HN 7.655 - 28 Y N 116.581 - 28 Y CA 59.483 - 28 Y HA 4.469 - 28 Y C 178.953 - 28 Y CB 37.928 - 29 G HN 8.321 - 29 G N 108.631 - 29 G CA 47.000 - 29 G HA2 3.798 - 29 G HA3 3.798 - 29 G C 174.587 - 30 A HN 7.964 - 30 A N 120.344 - 30 A CA 51.242 - 30 A HA 4.194 - 30 A C 175.432 - 30 A CB 18.909 - 31 N HN 7.662 - 31 N N 116.326 - 31 N CA 53.778 - 31 N HA 4.346 - 31 N C 173.765 - 31 N CB 37.294 - 32 L HN 7.735 - 32 L N 118.354 - 32 L CA 52.510 - 32 L HA 4.715 - 32 L C 176.746 - 32 L CB 46.170 - 32 L CG 25.773 - 33 S HN 7.666 - 33 S N 114.229 - 33 S CA 57.000 - 33 S HA 4.508 - 33 S C 176.225 - 33 S CB 65.125 - 34 Y HN 9.331 - 34 Y N 126.829 - 34 Y CA 62.653 - 34 Y HA 4.134 - 34 Y C 178.785 - 34 Y CB 38.562 - 35 A HN 8.828 - 35 A N 122.341 - 35 A CA 55.125 - 35 A HA 4.050 - 35 A C 180.784 - 35 A CB 18.875 - 36 L HN 7.846 - 36 L N 119.936 - 36 L CA 57.582 - 36 L HA 4.088 - 36 L C 178.916 - 36 L CB 42.366 - 36 L CG 27.784 - 37 T HN 8.271 - 37 T N 117.107 - 37 T CA 68.878 - 37 T HA 3.564 - 37 T C 176.300 - 37 T CB 67.836 - 38 G HN 7.610 - 38 G N 106.557 - 38 G CA 47.625 - 38 G HA2 3.422 - 38 G HA3 3.896 - 38 G C 175.991 - 39 R HN 7.535 - 39 R N 122.410 - 39 R CA 58.849 - 39 R HA 4.003 - 39 R C 179.332 - 39 R CB 30.320 - 39 R CG 27.151 - 40 Y HN 8.214 - 40 Y N 119.300 - 40 Y CA 62.653 - 40 Y HA 4.051 - 40 Y C 178.106 - 40 Y CB 38.562 - 41 I HN 8.399 - 41 I N 119.470 - 41 I CA 65.823 - 41 I HA 3.372 - 41 I C 176.956 - 41 I CB 37.294 - 42 K HN 7.656 - 42 K N 119.637 - 42 K CA 59.483 - 42 K HA 3.963 - 42 K C 177.511 - 42 K CB 32.222 - 42 K CG 24.615 - 43 M HN 7.556 - 43 M N 118.043 - 43 M CA 58.849 - 43 M HA 4.093 - 43 M C 177.961 - 43 M CB 32.856 - 43 M CG 30.954 - 44 L HN 8.148 - 44 L N 117.050 - 44 L CA 57.582 - 44 L HA 4.005 - 44 L CB 41.732 - 45 M HN 8.847 - 45 M N 123.411 - 45 M CA 58.849 - 45 M HA 4.480 - 45 M C 181.028 - 45 M CB 32.856 - 45 M CG 32.180 - 46 D HN 8.896 - 46 D N 124.796 - 46 D CA 57.625 - 46 D HA 4.451 - 46 D C 178.500 - 46 D CB 39.500 - 47 L HN 7.306 - 47 L N 117.412 - 47 L CA 54.412 - 47 L HA 4.421 - 47 L C 175.552 - 47 L CB 43.634 - 47 L CG 26.517 - 48 E HN 8.218 - 48 E N 115.441 - 48 E CA 57.582 - 48 E HA 4.080 - 48 E C 175.879 - 48 E CB 26.517 - 48 E CG 37.171 - 49 I HN 8.475 - 49 I N 120.389 - 49 I CA 62.653 - 49 I HA 3.588 - 49 I C 174.502 - 49 I CB 38.562 - 50 I HN 6.858 - 50 I N 111.531 - 50 I CA 58.216 - 50 I HA 5.250 - 50 I C 173.395 - 50 I CB 41.732 - 51 R HN 9.270 - 51 R N 119.438 - 51 R CA 53.778 - 51 R HA 4.852 - 51 R C 172.943 - 51 R CB 32.856 - 51 R CG 26.517 - 52 Q HN 8.858 - 52 Q N 123.413 - 52 Q CA 54.412 - 52 Q HA 4.679 - 52 Q C 174.956 - 52 Q CB 30.320 - 52 Q CG 32.856 - 56 Q HN 7.695 - 56 Q N 117.464 - 56 Q CA 54.412 - 56 Q HA 4.368 - 56 Q C 173.404 - 56 Q CB 32.222 - 56 Q CG 34.124 - 57 Y HN 8.480 - 57 Y N 120.389 - 57 Y CA 57.582 - 57 Y HA 5.128 - 57 Y C 174.957 - 57 Y CB 40.464 - 58 M HN 8.900 - 58 M N 119.467 - 58 M CA 53.778 - 58 M HA 5.365 - 58 M C 175.595 - 58 M CB 36.660 - 58 M CG 32.856 - 59 L HN 8.376 - 59 L N 120.246 - 59 L CA 55.046 - 59 L HA 4.754 - 59 L C 178.994 - 59 L CB 43.000 - 59 L CG 25.243 - 60 T HN 7.508 - 60 T N 112.657 - 60 T CA 60.117 - 60 T HA 4.563 - 60 T C 175.182 - 60 T CB 70.750 - 61 K HN 8.818 - 61 K N 122.425 - 61 K CA 60.117 - 61 K HA 4.122 - 61 K C 178.870 - 61 K CB 31.588 - 61 K CG 24.615 - 62 K HN 8.165 - 62 K N 120.587 - 62 K CA 59.483 - 62 K HA 4.139 - 62 K C 179.668 - 62 K CB 32.856 - 62 K CG 24.615 - 63 G HN 8.055 - 63 G N 108.871 - 63 G CA 48.875 - 63 G HA2 3.813 - 63 G HA3 4.310 - 63 G C 174.836 - 64 E HN 8.765 - 64 E N 123.393 - 64 E CA 60.117 - 64 E HA 3.961 - 64 E C 179.439 - 64 E CB 29.686 - 64 E CG 36.660 - 65 E HN 7.907 - 65 E N 120.494 - 65 E CA 58.849 - 65 E HA 3.995 - 65 E C 178.190 - 65 E CB 29.052 - 65 E CG 36.026 - 66 L HN 7.965 - 66 L N 120.344 - 66 L CA 57.582 - 66 L HA 4.325 - 66 L C 178.099 - 66 L CB 41.098 - 66 L CG 27.151 - 67 L HN 8.470 - 67 L N 119.545 - 67 L CA 58.216 - 67 L HA 3.969 - 67 L C 175.405 - 67 L CB 40.464 - 67 L CG 27.218 - 68 E HN 7.667 - 68 E N 118.160 - 68 E CA 58.849 - 68 E HA 4.102 - 68 E C 179.037 - 68 E CB 29.052 - 68 E CG 36.026 - 69 D HN 8.179 - 69 D N 121.639 - 69 D CA 58.253 - 69 D HA 4.549 - 69 D C 178.437 - 69 D CB 39.906 - 70 I HN 8.791 - 70 I N 121.610 - 70 I CA 66.457 - 70 I HA 3.589 - 70 I C 177.628 - 70 I CB 38.562 - 71 R HN 8.624 - 71 R N 120.536 - 71 R CA 60.117 - 71 R HA 4.000 - 71 R C 180.053 - 71 R CB 30.320 - 71 R CG 27.784 - 72 K HN 8.340 - 72 K N 120.836 - 72 K CA 59.483 - 72 K HA 4.046 - 72 K C 178.712 - 72 K CB 32.222 - 72 K CG 25.249 - 73 F HN 8.805 - 73 F N 123.332 - 73 F CA 62.019 - 73 F HA 4.008 - 73 F C 176.558 - 73 F CB 39.196 - 74 N HN 8.709 - 74 N N 118.203 - 74 N CA 55.680 - 74 N HA 4.309 - 74 N C 178.644 - 74 N CB 37.294 - 75 E HN 8.039 - 75 E N 122.522 - 75 E CA 59.483 - 75 E HA 4.060 - 75 E C 178.409 - 75 E CB 29.052 - 75 E CG 36.026 - 76 M HN 8.408 - 76 M N 120.393 - 76 M CA 59.483 - 76 M HA 4.086 - 76 M C 178.026 - 76 M CB 32.856 - 76 M CG 32.856 - 77 R HN 8.219 - 77 R N 119.820 - 77 R CA 59.483 - 77 R HA 3.709 - 77 R C 178.020 - 77 R CB 29.686 - 77 R CG 26.517 - 78 K HN 7.351 - 78 K N 119.146 - 78 K CA 59.483 - 78 K HA 4.096 - 78 K C 179.385 - 78 K CB 31.588 - 78 K CG 24.615 - 79 N HN 8.096 - 79 N N 119.144 - 79 N CA 47.000 - 79 N HA 4.496 - 79 N C 178.352 - 79 N CB 37.928 - 80 M HN 9.109 - 80 M N 123.443 - 80 M CA 59.483 - 80 M HA 4.136 - 80 M C 177.763 - 80 M CB 32.856 - 80 M CG 32.856 - 81 D HN 8.287 - 81 D N 121.165 - 81 D CA 57.625 - 81 D HA 4.506 - 81 D C 179.186 - 81 D CB 40.125 - 81 D CG 178.159 - 82 Q HN 7.734 - 82 Q N 119.437 - 82 Q CA 58.849 - 82 Q HA 4.125 - 82 Q C 178.848 - 82 Q CB 28.418 - 82 Q CG 34.124 - 83 L HN 8.026 - 83 L N 123.223 - 83 L CA 57.582 - 83 L HA 4.195 - 83 L C 178.098 - 83 L CB 42.366 - 83 L CG 27.784 - 84 K HN 8.816 - 84 K N 120.409 - 84 K CA 59.483 - 84 K HA 3.425 - 84 K CB 32.027 - 84 K CG 24.615 - 85 E HN 7.636 - 85 E N 117.664 - 85 E CA 58.849 - 85 E HA 4.055 - 85 E C 178.928 - 85 E CB 29.052 - 85 E CG 36.026 - 86 K HN 7.727 - 86 K N 122.819 - 86 K CA 59.483 - 86 K HA 4.005 - 86 K C 179.382 - 86 K CB 32.826 - 86 K CG 24.615 - 87 I HN 8.354 - 87 I N 120.928 - 87 I CA 65.823 - 87 I HA 3.366 - 87 I C 177.398 - 87 I CB 38.562 - 88 N HN 8.409 - 88 N N 117.202 - 88 N CA 55.680 - 88 N HA 4.312 - 88 N C 178.138 - 88 N CB 37.294 - 89 S HN 8.073 - 89 S N 115.813 - 89 S CA 61.375 - 89 S HA 4.234 - 89 S C 176.561 - 89 S CB 62.625 - 90 V HN 7.654 - 90 V N 122.437 - 90 V CA 65.189 - 90 V HA 3.896 - 90 V C 177.051 - 90 V CB 31.588 - 91 L HN 7.468 - 91 L N 116.927 - 91 L CA 54.412 - 91 L HA 4.263 - 91 L C 175.454 - 91 L CB 42.366 - 91 L CG 26.517 - 93 I HN 7.978 - 93 I N 121.173 - 93 I CA 60.751 - 93 I HA 4.153 - 93 I C 175.661 - 93 I CB 39.196 - 94 R HN 8.338 - 94 R N 126.273 - 94 R CA 55.680 - 94 R HA 4.340 - 94 R C 175.156 - 94 R CB 30.954 - 94 R CG 27.151 - 95 Q HN 7.914 - 95 Q N 126.954 - 95 Q CA 57.436 - 95 Q HA 4.128 - 95 Q CB 31.191 - -S2 -1 0.289553437477 A -2 0.302487583497 K -7 0.889511673774 L -8 0.900783836816 E -9 0.908772243735 I -10 0.913996434357 I -11 0.911774126234 Q -12 0.907440125074 A -13 0.906650111638 I -14 0.904491641061 L -15 0.899649415357 E -16 0.878797022206 A -17 0.850460064821 C -18 0.79691905025 K -19 0.747856121052 S -20 0.731721327696 G -21 0.769210102038 S -22 0.828003553848 P -23 0.86758841949 K -24 0.86951293599 T -25 0.871105821316 R -26 0.873300959366 I -27 0.864092593631 M -28 0.83393921655 Y -29 0.799393882826 G -30 0.799127633819 A -31 0.816047377748 N -32 0.855134017948 L -33 0.87269741922 S -34 0.887659611435 Y -35 0.89050616218 A -36 0.890203722896 L -37 0.897001474106 T -38 0.895201132827 G -39 0.900390699625 R -40 0.897567918707 Y -41 0.897288341285 I -42 0.890330627123 K -43 0.889495382145 M -44 0.895895808875 L -45 0.900520690993 M -46 0.890723589829 D -47 0.855799948762 L -48 0.855974419859 E -49 0.873826110108 I -50 0.915096019755 I -51 0.905486071269 R -52 0.868576594587 Q -56 0.850311102168 Q -57 0.850859460542 Y -58 0.847780143202 M -59 0.830961071102 L -60 0.829800609727 T -61 0.839578115635 K -62 0.862514213787 K -63 0.876144251011 G -64 0.880275229892 E -65 0.869660046069 E -66 0.861358062182 L -67 0.869187003051 L -68 0.887853077794 E -69 0.907295222369 D -70 0.907954832435 I -71 0.904639750052 R -72 0.895170013842 K -73 0.891132201873 F -74 0.886127936917 N -75 0.884959923189 E -76 0.886146444617 M -77 0.89586617087 R -78 0.903804779558 K -79 0.911397440389 N -80 0.906388650499 M -81 0.894621756209 D -82 0.877410427675 Q -83 0.870478431533 L -84 0.878793815105 K -85 0.890684923435 E -86 0.899097997914 K -87 0.897425053534 I -88 0.885220201015 N -89 0.861132615367 S -90 0.830911356443 V -91 0.79334691956 L -93 0.672204061468 I -94 0.621365619393 R -95 0.607120932373 Q - -pH -5.00 diff --git a/train_model/shifts/5892.tab b/train_model/shifts/5892.tab deleted file mode 100644 index 71a0a7e..0000000 --- a/train_model/shifts/5892.tab +++ /dev/null @@ -1,578 +0,0 @@ -REMARK SHIFT outlier: 18 D CB, SPARTA prediction error -6.5884 ppm - -DATA SEQUENCE MTEKLNEIVV RKTKNVEDHV LDVIVLFNQG IDEVILKGTG REISKAVDVY -DATA SEQUENCE NSLKDRLGDG VQLVNVQTGS EVRDRRRISY ILLRLKRVY - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 6 N N 119.299 - 6 N HN 8.540 - 6 N CA 53.289 - 6 N HA 4.650 - 6 N C 179.579 - 6 N CB 39.975 - 7 E N 121.029 - 7 E HN 7.957 - 7 E CA 54.557 - 7 E HA 5.220 - 7 E C 177.297 - 7 E CB 32.367 - 8 I N 128.251 - 8 I HN 9.223 - 8 I CA 59.628 - 8 I HA 4.280 - 8 I C 178.219 - 8 I CB 39.317 - 9 V N 128.114 - 9 V HN 8.431 - 9 V CA 61.530 - 9 V HA 4.431 - 9 V C 176.536 - 9 V CB 31.733 - 10 V N 127.539 - 10 V HN 8.785 - 10 V CA 62.164 - 10 V HA 4.005 - 10 V C 176.822 - 10 V CB 31.099 - 11 R N 128.332 - 11 R HN 10.313 - 11 R CA 54.557 - 11 R HA 4.819 - 11 R C 174.653 - 11 R CB 33.635 - 12 K N 122.672 - 12 K HN 9.064 - 12 K CA 59.536 - 12 K HA 3.966 - 12 K C 174.830 - 12 K CB 33.320 - 13 T N 104.142 - 13 T HN 7.418 - 13 T CA 62.164 - 13 T HA 4.156 - 13 T C 178.631 - 13 T CB 68.415 - 14 K N 121.192 - 14 K HN 6.923 - 14 K CA 54.557 - 14 K HA 4.595 - 14 K C 176.951 - 14 K CB 34.903 - 15 N N 123.149 - 15 N HN 9.188 - 15 N CA 52.655 - 15 N HA 4.784 - 15 N C 175.140 - 15 N CB 38.707 - 16 V N 122.081 - 16 V HN 8.772 - 16 V CA 68.504 - 16 V HA 3.458 - 16 V C 174.664 - 16 V CB 32.367 - 17 E N 118.997 - 17 E HN 8.873 - 17 E CA 59.571 - 17 E HA 3.927 - 17 E C 174.194 - 17 E CB 28.543 - 18 D N 118.845 - 18 D HN 8.198 - 18 D CA 57.093 - 18 D HA 4.399 - 18 D C 173.463 - 19 H N 116.240 - 19 H HN 7.509 - 19 H CA 60.896 - 19 H HA 4.398 - 19 H C 175.195 - 19 H CB 29.831 - 20 V N 120.238 - 20 V HN 8.129 - 20 V CA 67.236 - 20 V HA 3.256 - 20 V C 174.742 - 20 V CB 31.099 - 21 L N 118.065 - 21 L HN 7.859 - 21 L CA 58.360 - 21 L HA 3.937 - 21 L C 173.896 - 21 L CB 40.609 - 22 D N 118.222 - 22 D HN 7.566 - 22 D CA 57.727 - 22 D HA 4.240 - 22 D C 173.480 - 22 D CB 40.609 - 23 V N 119.315 - 23 V HN 7.609 - 23 V CA 66.599 - 23 V HA 3.181 - 23 V C 175.957 - 23 V CB 31.093 - 24 I N 119.838 - 24 I HN 7.889 - 24 I CA 65.334 - 24 I HA 3.505 - 24 I C 174.478 - 24 I CB 37.519 - 25 V N 119.489 - 25 V HN 8.438 - 25 V CA 67.236 - 25 V HA 3.636 - 25 V C 173.323 - 25 V CB 31.733 - 26 L N 119.869 - 26 L HN 7.134 - 26 L CA 58.360 - 26 L HA 4.081 - 26 L C 172.378 - 26 L CB 40.654 - 27 F N 119.787 - 27 F HN 8.457 - 27 F CA 56.663 - 27 F HA 5.182 - 27 F C 171.160 - 27 F CB 37.320 - 28 N N 119.145 - 28 N HN 8.982 - 28 N CA 54.935 - 28 N HA 4.638 - 28 N C 175.530 - 28 N CB 37.766 - 29 Q N 119.059 - 29 Q HN 7.936 - 29 Q CA 55.825 - 29 Q HA 4.476 - 29 Q C 176.289 - 29 Q CB 29.197 - 30 G N 107.258 - 30 G HN 8.034 - 30 G CA 45.253 - 30 G HA2 4.296 - 30 G HA3 3.717 - 30 G C 178.404 - 31 I N 123.392 - 31 I HN 7.575 - 31 I CA 60.896 - 31 I HA 4.119 - 31 I C 177.652 - 31 I CB 36.171 - 32 D N 122.729 - 32 D HN 8.156 - 32 D CA 55.191 - 32 D HA 4.665 - 32 D C 177.435 - 32 D CB 41.877 - 33 E N 117.351 - 33 E HN 7.523 - 33 E CA 55.191 - 33 E HA 5.702 - 33 E C 177.504 - 33 E CB 33.635 - 34 V N 120.596 - 34 V HN 8.820 - 34 V CA 59.628 - 34 V HA 4.743 - 34 V C 178.973 - 34 V CB 36.805 - 35 I N 124.386 - 35 I HN 8.612 - 35 I CA 58.994 - 35 I HA 4.884 - 35 I C 177.616 - 35 I CB 40.609 - 36 L N 127.312 - 36 L HN 9.153 - 36 L CA 53.289 - 36 L HA 5.092 - 36 L C 177.579 - 36 L CB 45.047 - 37 K N 125.595 - 37 K HN 8.969 - 37 K CA 54.025 - 37 K HA 5.480 - 37 K C 177.463 - 37 K CB 36.171 - 38 G N 110.851 - 38 G HN 8.426 - 38 G CA 43.803 - 38 G HA2 4.932 - 38 G C 180.915 - 39 T N 113.212 - 39 T HN 8.307 - 39 T CA 59.100 - 39 T HA 5.252 - 39 T C 177.474 - 39 T CB 71.407 - 40 G N 109.858 - 40 G HN 8.710 - 40 G CA 46.750 - 40 G HA2 5.144 - 40 G HA3 3.997 - 40 G C 175.832 - 41 R N 126.266 - 41 R HN 9.135 - 41 R CA 58.360 - 41 R HA 4.081 - 41 R C 173.908 - 41 R CB 29.747 - 42 E N 117.444 - 42 E HN 8.235 - 42 E CA 58.994 - 42 E HA 4.194 - 42 E C 175.391 - 42 E CB 29.197 - 43 I N 122.586 - 43 I HN 7.789 - 43 I CA 66.606 - 43 I HA 3.311 - 43 I C 175.070 - 43 I CB 38.083 - 44 S N 111.939 - 44 S HN 7.142 - 44 S CA 61.560 - 44 S HA 3.765 - 44 S C 177.755 - 44 S CB 62.263 - 45 K N 121.721 - 45 K HN 6.350 - 45 K CA 58.994 - 45 K HA 4.122 - 45 K C 175.032 - 45 K CB 32.739 - 46 A N 120.818 - 46 A HN 8.092 - 46 A CA 55.640 - 46 A HA 3.726 - 46 A C 174.113 - 46 A CB 17.152 - 47 V N 116.509 - 47 V HN 7.227 - 47 V CA 67.236 - 47 V HA 3.491 - 47 V C 175.185 - 47 V CB 31.099 - 48 D N 121.029 - 48 D HN 8.087 - 48 D CA 58.184 - 48 D HA 4.208 - 48 D C 172.985 - 48 D CB 40.295 - 49 V N 121.187 - 49 V HN 8.613 - 49 V CA 66.422 - 49 V HA 3.454 - 49 V C 175.366 - 49 V CB 31.216 - 50 Y N 119.564 - 50 Y HN 7.821 - 50 Y CA 61.530 - 50 Y HA 4.005 - 50 Y C 176.672 - 50 Y CB 38.073 - 51 N N 116.967 - 51 N HN 8.566 - 51 N CA 56.459 - 51 N HA 3.874 - 51 N C 174.694 - 51 N CB 38.073 - 52 S N 116.324 - 52 S HN 8.049 - 52 S CA 61.530 - 52 S HA 4.239 - 52 S C 175.001 - 52 S CB 62.798 - 53 L N 123.131 - 53 L HN 8.375 - 53 L CA 58.360 - 53 L HA 3.888 - 53 L C 173.948 - 53 L CB 42.511 - 54 K N 120.713 - 54 K HN 8.519 - 54 K CA 57.093 - 54 K HA 3.845 - 54 K C 172.564 - 54 K CB 31.099 - 55 D N 120.687 - 55 D HN 7.967 - 55 D CA 56.892 - 55 D HA 4.278 - 55 D C 174.917 - 55 D CB 40.582 - 56 R N 116.756 - 56 R HN 7.509 - 56 R CA 57.727 - 56 R HA 4.202 - 56 R C 174.567 - 56 R CB 31.099 - 57 L N 115.890 - 57 L HN 8.609 - 57 L CA 54.557 - 57 L HA 4.481 - 57 L C 173.520 - 57 L CB 43.779 - 58 G N 113.748 - 58 G HN 8.695 - 58 G CA 47.178 - 58 G HA2 3.871 - 58 G HA3 3.099 - 58 G C 176.529 - 59 D N 127.284 - 59 D HN 9.004 - 59 D CA 55.532 - 59 D HA 4.431 - 59 D C 176.377 - 59 D CB 39.798 - 60 G N 105.629 - 60 G HN 8.479 - 60 G CA 45.830 - 60 G HA2 4.250 - 60 G HA3 3.581 - 60 G C 179.115 - 61 V N 119.546 - 61 V HN 7.658 - 61 V CA 58.994 - 61 V HA 5.126 - 61 V C 180.935 - 61 V CB 34.903 - 62 Q N 124.524 - 62 Q HN 9.050 - 62 Q CA 53.289 - 62 Q HA 4.817 - 62 Q C 177.611 - 62 Q CB 32.367 - 63 L N 126.457 - 63 L HN 8.550 - 63 L CA 54.557 - 63 L HA 4.591 - 63 L C 176.380 - 63 L CB 41.243 - 64 V N 127.814 - 64 V HN 9.151 - 64 V CA 64.066 - 64 V HA 3.972 - 64 V C 176.101 - 64 V CB 33.001 - 65 N N 112.665 - 65 N HN 7.344 - 65 N CA 53.539 - 65 N HA 4.704 - 65 N C 180.409 - 65 N CB 41.724 - 66 V N 121.163 - 66 V HN 8.119 - 66 V CA 60.896 - 66 V HA 4.937 - 66 V C 178.344 - 66 V CB 34.254 - 67 Q N 124.693 - 67 Q HN 8.793 - 67 Q CA 53.923 - 67 Q HA 4.788 - 67 Q C 178.272 - 67 Q CB 33.610 - 68 T N 114.812 - 68 T HN 8.577 - 68 T CA 59.253 - 68 T HA 4.742 - 68 T C 180.146 - 68 T CB 71.007 - 69 G N 108.675 - 69 G HN 6.953 - 69 G CA 45.689 - 69 G HA2 4.109 - 69 G HA3 3.735 - 69 G C 180.296 - 70 S N 117.484 - 70 S HN 8.623 - 70 S CA 57.093 - 70 S HA 5.350 - 70 S C 179.591 - 70 S CB 65.968 - 71 E N 121.547 - 71 E HN 9.310 - 71 E CA 53.923 - 71 E HA 4.826 - 71 E C 178.520 - 71 E CB 33.001 - 72 V N 121.671 - 72 V HN 8.535 - 72 V CA 61.536 - 72 V HA 4.669 - 72 V C 176.182 - 72 V CB 32.367 - 73 R N 128.509 - 73 R HN 8.857 - 73 R CA 55.191 - 73 R HA 4.515 - 73 R C 176.834 - 73 R CB 33.001 - 74 D N 127.087 - 74 D HN 9.383 - 74 D CA 55.860 - 74 D HA 4.205 - 74 D C 177.523 - 74 D CB 39.376 - 75 R N 108.757 - 75 R HN 8.482 - 75 R CA 57.721 - 75 R HA 3.652 - 75 R C 177.307 - 75 R CB 27.929 - 76 R N 120.399 - 76 R HN 7.896 - 76 R CA 54.557 - 76 R HA 4.633 - 76 R C 178.178 - 76 R CB 33.001 - 77 R N 122.911 - 77 R HN 8.504 - 77 R CA 55.825 - 77 R HA 4.787 - 77 R C 176.510 - 77 R CB 31.099 - 78 I N 125.932 - 78 I HN 9.312 - 78 I CA 59.628 - 78 I HA 4.589 - 78 I C 177.339 - 78 I CB 41.621 - 79 S N 122.702 - 79 S HN 9.041 - 79 S CA 58.360 - 79 S HA 4.852 - 79 S C 179.362 - 79 S CB 63.990 - 80 Y N 118.038 - 80 Y HN 8.433 - 80 Y CA 56.459 - 80 Y HA 5.577 - 80 Y C 180.048 - 80 Y CB 43.145 - 81 I N 118.895 - 81 I HN 9.118 - 81 I CA 59.628 - 81 I HA 5.020 - 81 I C 180.982 - 81 I CB 43.779 - 82 L N 125.087 - 82 L HN 9.016 - 82 L CA 53.337 - 82 L HA 5.312 - 82 L C 176.179 - 82 L CB 45.047 - 83 L N 124.340 - 83 L HN 9.352 - 83 L CA 54.557 - 83 L HA 4.828 - 83 L C 178.565 - 83 L CB 42.511 - 84 R N 125.062 - 84 R HN 8.465 - 84 R CA 55.825 - 84 R HA 4.847 - 84 R C 178.795 - 84 R CB 31.733 - 85 L N 128.217 - 85 L HN 9.373 - 85 L CA 53.433 - 85 L HA 5.322 - 85 L C 177.434 - 85 L CB 45.111 - 86 K N 121.379 - 86 K HN 9.069 - 86 K CA 53.923 - 86 K HA 5.442 - 86 K C 177.756 - 86 K CB 37.439 - -S2 -6 0.85456810765 N -7 0.852245286771 E -8 0.824184075984 I -9 0.806590972459 V -10 0.806352203117 V -11 0.844159657174 R -12 0.868917745609 K -13 0.858304144806 T -14 0.847550723664 K -15 0.848868921571 N -16 0.879473589862 V -17 0.894832522879 E -18 0.904963541102 D -19 0.908106990252 H -20 0.915303181253 V -21 0.918153595056 L -22 0.916084148059 D -23 0.913352930454 V -24 0.915906078014 I -25 0.918924491924 V -26 0.91013142019 L -27 0.864871348595 F -28 0.808446794729 N -29 0.772007840697 Q -30 0.783685592008 G -31 0.82139303151 I -32 0.869379637925 D -33 0.896389231276 E -34 0.906656309492 V -35 0.90134713803 I -36 0.901730624448 L -37 0.910494303856 K -38 0.915007858053 G -39 0.903793914279 T -40 0.881599426891 G -41 0.876043653392 R -42 0.885554191361 E -43 0.906026125629 I -44 0.915823968957 S -45 0.913501669376 K -46 0.914900790512 A -47 0.912735792835 V -48 0.912432742826 D -49 0.902845186781 V -50 0.888923603426 Y -51 0.878242546485 N -52 0.866528263654 S -53 0.87035096523 L -54 0.865074217171 K -55 0.867530838656 D -56 0.865519980814 R -57 0.875670595197 L -58 0.88155088352 G -59 0.892893529296 D -60 0.900393144522 G -61 0.904856389606 V -62 0.873207047696 Q -63 0.851132845232 L -64 0.846582079026 V -65 0.870760897565 N -66 0.889001956333 V -67 0.893764418298 Q -68 0.900766329691 T -69 0.904535581578 G -70 0.901849370349 S -71 0.869552801931 E -72 0.850188521684 V -73 0.847714079042 R -74 0.87188727347 D -75 0.87040674408 R -76 0.853708366562 R -77 0.840910644704 R -78 0.863548198245 I -79 0.898254035253 S -80 0.927620539561 Y -81 0.927544621264 I -82 0.906567094157 L -83 0.884318877908 L -84 0.880238755605 R -85 0.884390309126 L -86 0.892620513124 K - -pH -5.00 diff --git a/train_model/shifts/5897.tab b/train_model/shifts/5897.tab deleted file mode 100644 index 5d15329..0000000 --- a/train_model/shifts/5897.tab +++ /dev/null @@ -1,929 +0,0 @@ -REMARK 22 N HN 8.462 56.757 34.010 -REMARK 22 N HA 4.708 56.757 34.010 -REMARK 22 N CA 52.612 56.757 34.010 -REMARK 22 N CB 38.127 56.757 34.010 -REMARK 22 N N 118.776 56.757 34.010 -REMARK 95 D HN 7.924 61.183 34.010 -REMARK 95 D HA 4.938 61.183 34.010 -REMARK 95 D CA 52.898 61.183 34.010 -REMARK 95 D CB 40.281 61.183 34.010 -REMARK 95 D N 120.998 61.183 34.010 -REMARK 96 P CA 62.661 56.657 34.010 -REMARK 96 P CB 31.030 56.657 34.010 -REMARK 146 Q HN 7.529 56.790 34.010 -REMARK 146 Q HA 3.863 56.790 34.010 -REMARK 146 Q CA 58.010 56.790 34.010 -REMARK 146 Q CB 27.803 56.790 34.010 -REMARK 146 Q CG 33.463 56.790 34.010 -REMARK 146 Q N 119.932 56.790 34.010 -REMARK 147 Q HN 7.084 56.223 34.010 -REMARK 147 Q HA 3.935 56.223 34.010 -REMARK 147 Q CA 53.928 56.223 34.010 -REMARK 147 Q CB 31.017 56.223 34.010 -REMARK 147 Q CG 30.798 56.223 34.010 -REMARK 147 Q N 115.050 56.223 34.010 -REMARK 148 G HN 7.215 55.150 34.010 -REMARK 148 G HA2 4.252 55.150 34.010 -REMARK 148 G HA3 3.447 55.150 34.010 -REMARK 148 G CA 44.378 55.150 34.010 -REMARK 148 G N 104.388 55.150 34.010 -REMARK 152 T HN 7.398 56.577 34.010 -REMARK 152 T HA 4.203 56.577 34.010 -REMARK 152 T CA 64.207 56.577 34.010 -REMARK 152 T CB 68.854 56.577 34.010 -REMARK 152 T N 115.949 56.577 34.010 -REMARK 153 L HN 7.269 57.417 34.010 -REMARK 153 L HA 4.058 57.417 34.010 -REMARK 153 L CA 57.391 57.417 34.010 -REMARK 153 L CB 42.364 57.417 34.010 -REMARK 153 L CG 26.412 57.417 34.010 -REMARK 153 L N 120.959 57.417 34.010 -REMARK 154 I HN 6.932 60.383 34.010 -REMARK 154 I HA 4.309 60.383 34.010 -REMARK 154 I CA 59.250 60.383 34.010 -REMARK 154 I CB 38.631 60.383 34.010 -REMARK 154 I N 113.091 60.383 34.010 -REMARK 155 E HN 7.501 66.003 34.010 -REMARK 155 E HA 4.247 66.003 34.010 -REMARK 155 E CA 56.319 66.003 34.010 -REMARK 155 E CB 29.428 66.003 34.010 -REMARK 155 E CG 35.657 66.003 34.010 -REMARK 155 E N 122.244 66.003 34.010 -REMARK 156 D HN 8.081 67.273 34.010 -REMARK 156 D HA 4.594 67.273 34.010 -REMARK 156 D CA 54.138 67.273 34.010 -REMARK 156 D CB 40.530 67.273 34.010 -REMARK 156 D N 120.253 67.273 34.010 - -DATA SEQUENCE MAYSTREILL ALCIRDSRVH GNGTLHPVLE LAARETPLRL SPEDTVVLRY -DATA SEQUENCE HVLLEEIIER NSETFTETWN RFITHTEHVD LDFNSVFLEI FHRGDPSLGR -DATA SEQUENCE ALAWMAWCMH ACRTLCCNQS TPYYVVDLSV RGMLEASEGL DGWIHQQGGW -DATA SEQUENCE STLIEDNIPG DDDDLEHHHH HH - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 4 S HN 9.328 - 4 S HA 4.752 - 4 S CA 57.391 - 4 S CB 64.981 - 4 S N 120.189 - 5 T HN 10.070 - 5 T HA 4.181 - 5 T CA 68.389 - 5 T CB 67.924 - 5 T N 121.859 - 6 R HN 9.208 - 6 R CA 59.649 - 6 R CB 30.008 - 6 R N 121.088 - 7 E HN 7.424 - 7 E HA 4.221 - 7 E CA 59.993 - 7 E CB 29.259 - 7 E CG 37.717 - 7 E N 116.335 - 8 I HN 7.712 - 8 I HA 3.520 - 8 I CA 63.587 - 8 I CB 36.478 - 8 I N 117.966 - 9 L HN 8.565 - 9 L HA 3.958 - 9 L CA 57.855 - 9 L CB 40.970 - 9 L N 121.216 - 10 L HN 7.976 - 10 L HA 3.887 - 10 L CA 58.754 - 10 L CB 41.125 - 10 L CG 27.183 - 10 L N 119.418 - 11 A HN 8.339 - 11 A HA 3.735 - 11 A CA 56.035 - 11 A CB 18.198 - 11 A N 120.317 - 12 L HN 8.390 - 12 L HA 3.746 - 12 L CA 58.320 - 12 L CB 42.054 - 12 L CG 27.183 - 12 L N 118.975 - 13 C HN 8.249 - 13 C HA 4.122 - 13 C CA 64.207 - 13 C CB 27.028 - 13 C N 118.005 - 14 I HN 8.397 - 14 I HA 3.524 - 14 I CA 66.066 - 14 I CB 37.585 - 14 I N 123.786 - 15 R HN 8.513 - 15 R HA 3.785 - 15 R CA 59.095 - 15 R CB 28.113 - 15 R CG 26.563 - 15 R N 122.501 - 16 D HN 8.751 - 16 D HA 4.164 - 16 D CA 58.669 - 16 D CB 42.364 - 16 D N 117.876 - 17 S HN 7.635 - 17 S HA 4.188 - 17 S CA 61.573 - 17 S CB 63.122 - 17 S N 113.753 - 18 R HN 7.697 - 18 R HA 3.975 - 18 R CA 58.347 - 18 R CB 29.466 - 18 R CG 27.417 - 18 R N 121.859 - 19 V HN 7.518 - 19 V HA 3.764 - 19 V CA 64.478 - 19 V CB 32.427 - 19 V N 116.688 - 20 H HN 8.060 - 20 H HA 4.689 - 20 H CA 56.337 - 20 H CB 29.817 - 20 H N 116.078 - 21 G HN 7.839 - 21 G HA2 4.239 - 21 G HA3 4.039 - 21 G CA 45.153 - 21 G N 109.398 - 23 G HN 8.530 - 23 G HA2 4.248 - 23 G HA3 3.450 - 23 G CA 44.775 - 23 G N 109.199 - 24 T HN 7.704 - 24 T HA 4.335 - 24 T CA 61.108 - 24 T CB 70.558 - 24 T N 115.307 - 25 L HN 8.500 - 25 L HA 4.431 - 25 L CA 53.456 - 25 L CB 43.185 - 25 L N 127.126 - 26 H HN 8.760 - 26 H HA 4.344 - 26 H CA 57.182 - 26 H CB 31.675 - 26 H N 129.695 - 27 P HA 4.391 - 27 P CA 65.299 - 27 P CB 32.450 - 27 P CG 27.338 - 28 V HN 10.950 - 28 V HA 3.702 - 28 V CA 66.840 - 28 V CB 31.366 - 28 V N 121.859 - 29 L HN 7.309 - 29 L HA 3.953 - 29 L CA 57.236 - 29 L CB 41.768 - 29 L CG 25.779 - 29 L N 118.988 - 30 E HN 7.522 - 30 E HA 3.789 - 30 E CA 59.869 - 30 E CB 29.662 - 30 E CG 36.013 - 30 E N 119.469 - 31 L HN 8.259 - 31 L HA 4.039 - 31 L CA 57.855 - 31 L CB 41.125 - 31 L N 120.574 - 32 A HN 7.826 - 32 A HA 4.122 - 32 A CA 54.757 - 32 A CB 16.959 - 32 A N 122.373 - 33 A HN 8.319 - 33 A HA 4.163 - 33 A CA 54.811 - 33 A CB 16.959 - 33 A N 122.501 - 34 R HN 7.800 - 34 R HA 4.168 - 34 R CA 58.568 - 34 R CB 30.421 - 34 R N 120.060 - 35 E HN 8.308 - 35 E HA 4.070 - 35 E CA 57.272 - 35 E CB 29.991 - 35 E CG 36.221 - 35 E N 115.692 - 36 T HN 7.612 - 36 T HA 4.577 - 36 T N 115.307 - 37 P HA 4.764 - 37 P CA 60.306 - 37 P CB 33.414 - 37 P CG 22.683 - 38 L HN 8.604 - 38 L HA 4.302 - 38 L CA 54.989 - 38 L CB 42.771 - 38 L N 121.216 - 39 R HN 9.282 - 39 R HA 4.407 - 39 R CA 56.283 - 39 R CB 29.770 - 39 R N 129.566 - 40 L HN 7.035 - 40 L HA 4.158 - 40 L CA 53.828 - 40 L CB 43.294 - 40 L CG 25.789 - 40 L N 122.629 - 41 S HN 8.535 - 41 S HA 4.717 - 41 S CA 54.889 - 41 S CB 64.207 - 41 S N 119.990 - 42 P HA 4.261 - 42 P CA 64.207 - 42 P CB 31.366 - 42 P CG 27.803 - 43 E HN 7.595 - 43 E HA 4.251 - 43 E CA 54.477 - 43 E CB 28.724 - 43 E CG 36.165 - 43 E N 112.295 - 44 D HN 7.541 - 44 D HA 4.457 - 44 D CA 55.067 - 44 D CB 43.758 - 44 D N 121.602 - 45 T HN 8.601 - 45 T HA 3.845 - 45 T CA 66.530 - 45 T CB 68.854 - 45 T N 120.702 - 46 V HN 8.833 - 46 V HA 3.764 - 46 V CA 66.685 - 46 V CB 31.521 - 46 V N 122.629 - 47 V HN 6.994 - 47 V HA 3.400 - 47 V CA 66.685 - 47 V CB 31.211 - 47 V N 120.831 - 48 L HN 7.995 - 48 L HA 3.886 - 48 L CA 58.413 - 48 L CB 40.522 - 48 L N 119.110 - 49 R HN 7.979 - 49 R HA 4.001 - 49 R CA 58.873 - 49 R CB 30.223 - 49 R CG 27.069 - 49 R N 117.863 - 50 Y HN 8.138 - 50 Y HA 4.136 - 50 Y CA 63.742 - 50 Y CB 38.801 - 50 Y N 117.748 - 51 H HN 9.078 - 51 H HA 3.752 - 51 H CB 31.273 - 51 H N 121.730 - 52 V HN 7.377 - 52 V HA 3.673 - 52 V CA 66.035 - 52 V CB 31.985 - 52 V N 116.078 - 53 L HN 7.001 - 53 L HA 4.181 - 53 L CA 57.700 - 53 L CB 42.209 - 53 L CG 26.718 - 53 L N 119.932 - 54 L HN 8.715 - 54 L HA 4.048 - 54 L CA 58.010 - 54 L CB 40.984 - 54 L CG 27.388 - 54 L N 119.032 - 55 E HN 8.430 - 55 E HA 4.194 - 55 E CA 59.845 - 55 E CB 29.144 - 55 E CG 36.053 - 55 E N 119.784 - 56 E HN 7.200 - 56 E HA 4.048 - 56 E CA 59.229 - 56 E CB 28.811 - 56 E CG 35.961 - 56 E N 119.289 - 57 I HN 7.399 - 57 I HA 3.525 - 57 I CA 65.756 - 57 I CB 38.182 - 57 I N 120.317 - 58 I HN 8.548 - 58 I HA 3.201 - 58 I CA 66.530 - 58 I CB 37.562 - 58 I N 122.244 - 59 E HN 7.913 - 59 E HA 3.910 - 59 E CA 59.350 - 59 E CB 29.181 - 59 E CG 35.943 - 59 E N 118.390 - 60 R HN 7.450 - 60 R HA 4.190 - 60 R CA 57.654 - 60 R CB 31.025 - 60 R CG 27.338 - 60 R N 115.667 - 61 N HN 7.433 - 61 N HA 4.944 - 61 N CA 52.906 - 61 N CB 39.537 - 61 N N 115.435 - 62 S HN 7.372 - 62 S HA 3.492 - 62 S CA 63.122 - 62 S CB 62.348 - 62 S N 117.517 - 63 E HN 8.526 - 63 E HA 4.182 - 63 E CA 60.154 - 63 E CB 28.503 - 63 E CG 36.076 - 63 E N 121.730 - 64 T HN 7.863 - 64 T HA 4.254 - 64 T CA 65.446 - 64 T CB 68.389 - 64 T N 116.977 - 65 F HN 8.865 - 65 F HA 4.746 - 65 F CA 58.174 - 65 F CB 35.699 - 65 F N 123.766 - 66 T HN 8.397 - 66 T HA 4.218 - 66 T CA 67.251 - 66 T CB 68.854 - 66 T N 118.904 - 67 E HN 8.183 - 67 E HA 4.219 - 67 E CA 59.978 - 67 E CB 28.909 - 67 E N 122.886 - 68 T HN 4.502 - 68 T CA 66.428 - 68 T CB 69.319 - 69 W HN 8.380 - 69 W HA 4.741 - 69 W CA 60.799 - 69 W CB 28.887 - 69 W N 123.143 - 70 N HN 8.540 - 70 N HA 4.371 - 70 N CA 55.687 - 70 N CB 37.717 - 70 N N 116.161 - 71 R HN 8.107 - 71 R HA 3.948 - 71 R CA 58.407 - 71 R CB 30.271 - 71 R N 119.546 - 72 F HN 7.645 - 72 F HA 4.339 - 72 F CA 59.869 - 72 F CB 40.041 - 72 F N 118.390 - 73 I HN 7.893 - 73 I HA 3.807 - 73 I CA 59.869 - 73 I CB 37.097 - 73 I N 117.619 - 74 T HN 7.378 - 74 T HA 4.183 - 74 T CA 62.658 - 74 T CB 69.628 - 74 T N 115.050 - 75 H HN 7.943 - 75 H HA 4.532 - 75 H CA 56.151 - 75 H CB 29.506 - 75 H N 121.216 - 76 T HN 7.630 - 76 T HA 4.219 - 76 T CA 62.069 - 76 T CB 69.458 - 76 T N 114.279 - 77 E HN 8.427 - 77 E CA 56.866 - 77 E CB 29.399 - 77 E CG 35.592 - 77 E N 122.116 - 78 H HN 8.131 - 78 H HA 4.653 - 78 H CA 56.179 - 78 H CB 29.793 - 78 H N 118.776 - 79 V HN 7.839 - 79 V HA 4.065 - 79 V CA 62.696 - 79 V CB 32.365 - 79 V N 118.904 - 80 D HN 8.206 - 80 D CA 58.787 - 80 D CB 40.025 - 80 D N 122.501 - 81 L HN 3.881 - 81 L HA 3.956 - 81 L CA 55.276 - 81 L CB 41.899 - 82 D HN 8.151 - 82 D CA 56.639 - 82 D CB 41.425 - 82 D N 119.418 - 83 F HN 4.061 - 83 F HA 4.136 - 83 F CA 62.038 - 83 F CB 39.731 - 84 N HN 8.591 - 84 N HA 4.429 - 84 N CA 56.926 - 84 N CB 38.220 - 84 N N 119.289 - 85 S HN 7.826 - 85 S HA 4.087 - 85 S CA 61.860 - 85 S CB 62.286 - 85 S N 114.922 - 86 V HN 6.862 - 86 V HA 3.348 - 86 V CA 65.291 - 86 V CB 31.056 - 86 V N 122.373 - 87 F HN 7.790 - 87 F HA 3.432 - 87 F CA 61.968 - 87 F CB 38.337 - 87 F N 122.597 - 88 L HN 8.001 - 88 L HA 3.768 - 88 L CA 57.747 - 88 L CB 41.745 - 88 L CG 26.780 - 88 L N 118.390 - 89 E CA 59.942 - 89 E CB 29.297 - 89 E CG 35.552 - 90 I HN 7.982 - 90 I HA 3.731 - 90 I CA 64.052 - 90 I CB 38.290 - 90 I N 117.106 - 91 F HN 8.627 - 91 F HA 4.765 - 91 F CA 56.841 - 91 F CB 39.522 - 91 F N 121.859 - 97 S HN 6.236 - 97 S HA 4.607 - 97 S CA 56.322 - 97 S CB 66.220 - 97 S N 110.811 - 98 L HN 9.470 - 98 L HA 4.390 - 98 L CA 58.165 - 98 L CB 41.435 - 98 L CG 27.028 - 98 L N 124.235 - 99 G HN 8.814 - 99 G HA2 3.904 - 99 G HA3 3.725 - 99 G CA 47.166 - 99 G N 106.058 - 100 R HN 7.553 - 100 R CA 58.754 - 100 R CB 30.486 - 100 R N 121.101 - 101 A HN 8.155 - 101 A HA 4.226 - 101 A CA 55.687 - 101 A CB 18.508 - 101 A N 123.272 - 102 L HN 8.948 - 102 L HA 4.169 - 102 L CA 57.693 - 102 L CB 41.125 - 102 L CG 26.645 - 102 L N 115.956 - 103 A HN 8.029 - 103 A HA 4.220 - 103 A CA 56.120 - 103 A CB 17.424 - 103 A N 121.859 - 104 W HN 7.893 - 104 W HA 4.196 - 104 W CA 59.781 - 104 W CB 28.577 - 104 W N 130.064 - 105 M HN 7.866 - 105 M HA 4.167 - 105 M CA 57.665 - 105 M CB 32.977 - 105 M CG 33.116 - 105 M N 117.106 - 106 A HN 8.938 - 106 A HA 3.829 - 106 A CA 55.191 - 106 A CB 19.128 - 106 A N 120.658 - 107 W HN 8.492 - 107 W HA 4.744 - 107 W CA 58.475 - 107 W CB 27.648 - 107 W N 122.244 - 108 C HN 7.882 - 108 C HA 2.983 - 108 C CA 62.665 - 108 C N 116.977 - 109 M HN 8.245 - 109 M HA 3.760 - 109 M CA 59.714 - 109 M CB 34.626 - 109 M CG 32.435 - 109 M N 120.959 - 110 H HN 8.612 - 110 H HA 3.655 - 110 H CA 60.435 - 110 H CB 29.744 - 110 H N 120.574 - 111 A HN 7.906 - 111 A HA 4.174 - 111 A CA 54.436 - 111 A CB 16.579 - 111 A N 121.216 - 112 C HN 8.162 - 112 C HA 3.553 - 112 C CA 64.052 - 112 C CB 26.409 - 112 C N 116.733 - 113 R HN 7.839 - 113 R HA 3.782 - 113 R CA 59.602 - 113 R CB 31.095 - 113 R CG 24.635 - 113 R N 121.403 - 114 T HN 7.489 - 114 T HA 3.486 - 114 T CA 65.911 - 114 T CB 68.366 - 114 T N 115.179 - 115 L HN 7.721 - 115 L HA 3.989 - 115 L CA 57.236 - 115 L CB 43.859 - 115 L CG 22.975 - 115 L N 120.240 - 116 C HN 8.198 - 116 C HA 4.075 - 116 C CA 62.386 - 116 C CB 27.508 - 116 C N 113.175 - 117 C HN 7.775 - 117 C HA 4.508 - 117 C CA 60.117 - 117 C CB 26.997 - 117 C N 115.307 - 118 N HN 7.038 - 118 N HA 4.813 - 118 N CA 52.364 - 118 N CB 38.801 - 118 N N 118.352 - 119 Q HN 4.244 - 119 Q HA 4.319 - 119 Q CA 56.842 - 119 Q CG 33.553 - 120 S HN 8.380 - 120 S HA 4.482 - 120 S CA 58.630 - 120 S CB 63.587 - 120 S N 113.765 - 121 T HN 7.728 - 121 T HA 4.357 - 121 T CA 61.263 - 121 T CB 69.559 - 121 T N 122.886 - 122 P HA 4.502 - 122 P CA 63.122 - 122 P CB 32.915 - 122 P CG 27.803 - 123 Y HN 9.046 - 123 Y HA 3.996 - 123 Y CA 62.348 - 123 Y CB 38.096 - 123 Y N 126.920 - 124 Y HN 8.508 - 124 Y HA 4.527 - 124 Y CA 60.179 - 124 Y CB 36.911 - 124 Y N 114.241 - 125 V HN 6.557 - 125 V HA 3.445 - 125 V CA 65.601 - 125 V CB 31.366 - 125 V N 121.159 - 126 V HN 7.231 - 126 V HA 3.255 - 126 V CA 67.460 - 126 V CB 31.211 - 126 V N 123.073 - 127 D HN 8.246 - 127 D HA 4.163 - 127 D CA 57.755 - 127 D CB 42.364 - 127 D N 118.358 - 128 L HN 8.012 - 128 L HA 4.013 - 128 L CA 58.010 - 128 L CB 42.256 - 128 L N 116.720 - 129 S HN 7.980 - 129 S HA 4.502 - 129 S CA 62.812 - 129 S CB 63.277 - 129 S N 116.977 - 130 V HN 8.509 - 130 V HA 3.269 - 130 V CA 67.460 - 130 V CB 30.901 - 130 V N 123.272 - 131 R HN 7.852 - 131 R HA 3.810 - 131 R CA 60.334 - 131 R CB 29.352 - 131 R N 117.234 - 132 G HN 7.994 - 132 G HA2 3.910 - 132 G HA3 3.673 - 132 G CA 46.663 - 132 G N 106.957 - 133 M HN 8.075 - 133 M HA 3.798 - 133 M CA 59.973 - 133 M CB 32.541 - 133 M N 122.944 - 134 L CA 58.202 - 134 L CB 40.162 - 135 E HN 8.021 - 135 E CA 59.066 - 135 E CB 28.842 - 135 E CG 35.942 - 135 E N 118.776 - 136 A HN 8.086 - 136 A HA 3.968 - 136 A CA 54.122 - 136 A CB 17.889 - 136 A N 121.088 - 137 S HN 7.619 - 137 S HA 4.218 - 137 S CA 62.038 - 137 S CB 63.333 - 137 S N 112.481 - 138 E HN 7.178 - 138 E HA 4.195 - 138 E CA 58.475 - 138 E CB 28.577 - 138 E CG 36.478 - 138 E N 120.574 - 139 G HN 7.502 - 139 G HA2 3.922 - 139 G HA3 3.392 - 139 G CA 45.803 - 139 G N 104.773 - 140 L HN 7.655 - 140 L HA 4.348 - 140 L CA 55.377 - 140 L CB 43.139 - 140 L CG 27.236 - 140 L N 121.011 - 141 D HN 7.369 - 141 D HA 4.346 - 141 D CA 58.940 - 141 D CB 40.041 - 141 D N 117.600 - 142 G HN 8.705 - 142 G HA2 3.893 - 142 G HA3 3.755 - 142 G CA 47.306 - 142 G N 108.961 - 143 W HN 8.656 - 143 W HA 4.178 - 143 W CA 62.642 - 143 W CB 28.113 - 143 W N 131.631 - 144 I HN 8.350 - 144 I HA 3.016 - 144 I CA 61.418 - 144 I CB 34.665 - 144 I N 118.756 - 145 H HN 8.397 - 145 H HA 4.067 - 145 H CA 60.047 - 145 H CB 29.971 - 145 H N 120.702 - 149 G HN 7.728 - 149 G HA2 4.420 - 149 G HA3 3.404 - 149 G CA 43.758 - 149 G N 108.755 - 150 W HN 8.058 - 150 W HA 4.309 - 150 W CA 60.334 - 150 W CB 30.421 - 150 W N 129.595 - 151 S HN 4.302 - 151 S HA 4.377 - 151 S CA 62.177 - 151 S CB 62.188 - 157 N HN 8.055 - 157 N HA 4.110 - 157 N CA 55.965 - 157 N N 122.315 - 158 I HN 4.341 - 158 I HA 4.416 - 158 I CA 58.475 - 158 I CB 38.182 - 159 P HA 4.394 - 159 P CA 63.277 - 159 P CB 31.985 - 159 P CG 27.183 - 160 G HN 8.392 - 160 G HA2 4.000 - 160 G HA3 3.773 - 160 G CA 44.804 - 160 G N 109.783 - -S2 -4 0.894626700605 S -5 0.901287454949 T -6 0.900461154479 R -7 0.89732517127 E -8 0.890404900271 I -9 0.894814329004 L -10 0.898536779937 L -11 0.904899315491 A -12 0.910988914469 L -13 0.916485199092 C -14 0.922008032708 I -15 0.921692747514 R -16 0.917247162086 D -17 0.891149334431 S -18 0.858972874871 R -19 0.803352060745 V -20 0.729413656275 H -21 0.673319580963 G -23 0.689936949193 G -24 0.756975275632 T -25 0.818396410537 L -26 0.879388196932 H -27 0.891311944106 P -28 0.902623725945 V -29 0.893482683198 L -30 0.888560007717 E -31 0.859690869254 L -32 0.83069718711 A -33 0.807348846327 A -34 0.801885562599 R -35 0.819333805638 E -36 0.819437392492 T -37 0.809331461679 P -38 0.752891447018 L -39 0.744214808064 R -40 0.740126750117 L -41 0.776529783184 S -42 0.797407551378 P -43 0.841606449616 E -44 0.883133640818 D -45 0.914660389864 T -46 0.919703513662 V -47 0.917044673681 V -48 0.909318058924 L -49 0.910061651934 R -50 0.917056929162 Y -51 0.920272444899 H -52 0.906732631347 V -53 0.885486488422 L -54 0.871364533872 L -55 0.87548214335 E -56 0.895158342722 E -57 0.915820441126 I -58 0.922426231417 I -59 0.893092181971 E -60 0.875484520499 R -61 0.869827483646 N -62 0.893389789839 S -63 0.877613681791 E -64 0.864180896678 T -65 0.843987414667 F -66 0.86715608616 T -67 0.876000486894 E -68 0.886904207794 T -69 0.859675023257 W -70 0.839408020217 N -71 0.820820834376 R -72 0.809605129277 F -73 0.787046985455 I -74 0.708080823339 T -75 0.640806057992 H -76 0.575990744756 T -77 0.535975063108 E -78 0.587237629527 H -79 0.674714971652 V -80 0.841581403954 D -81 0.878994784531 L -82 0.903856762543 D -83 0.904728082207 F -84 0.901219137593 N -85 0.903961620753 S -86 0.910747963929 V -87 0.921157849815 F -88 0.911989686215 L -89 0.891634671596 E -90 0.850049596227 I -91 0.797876713352 F -97 0.858961244535 S -98 0.825587796061 L -99 0.80490618113 G -100 0.803464828481 R -101 0.824440455085 A -102 0.848139533302 L -103 0.86138998523 A -104 0.867601640077 W -105 0.846111947158 M -106 0.858046242666 A -107 0.871995277116 W -108 0.919761604333 C -109 0.925526604201 M -110 0.932780828722 H -111 0.923589014211 A -112 0.929503525989 C -113 0.921817501793 R -114 0.921389048456 T -115 0.90084965689 L -116 0.880038550804 C -117 0.832230268812 C -118 0.768262966755 N -119 0.732933767308 Q -120 0.715016987125 S -121 0.767735616974 T -122 0.813896843708 P -123 0.881248217767 Y -124 0.895765274135 Y -125 0.914493918501 V -126 0.922656413143 V -127 0.922805742599 D -128 0.914604501548 L -129 0.913509405119 S -130 0.911076246654 V -131 0.906805528499 R -132 0.891167502523 G -133 0.894005765341 M -134 0.890570557535 L -135 0.890512168599 E -136 0.872566139799 A -137 0.858272389095 S -138 0.811539433367 E -139 0.807544910107 G -140 0.805710818556 L -141 0.863132651422 D -142 0.8784797347 G -143 0.90956251232 W -144 0.910616280557 I -145 0.920374838384 H -149 0.877073448938 G -150 0.894274510957 W -151 0.914125790222 S -157 0.867809704595 N -158 0.800577185452 I -159 0.69514269838 P -160 0.642114467437 G - -pH -7.50 diff --git a/train_model/shifts/5898.tab b/train_model/shifts/5898.tab deleted file mode 100644 index 488573b..0000000 --- a/train_model/shifts/5898.tab +++ /dev/null @@ -1,1525 +0,0 @@ -REMARK 4 C HN 7.860 31.263 18.618 -REMARK 4 C C 174.400 31.263 18.618 -REMARK 4 C CA 58.439 31.263 18.618 -REMARK 4 C CB 28.239 31.263 18.618 -REMARK 4 C N 119.815 31.263 18.618 - -DATA SEQUENCE MEGCVSNLMV CNLAYSGKLE ELKESILADK SLATRTDQDS RTALHWACSA -DATA SEQUENCE GHTEIVEFLL QLGVPVNDKD DAGWSPLHIA ASAGRDEIVK ALLGKGAQVN -DATA SEQUENCE AVNQNGCTPL HYAASKNRHE IAVMLLEGGA NPDAKDHYEA TAMHRAAAKG -DATA SEQUENCE NLKMIHILLY YKASTNIQDT EGNTPLHLAC DEERVEEAKL LVSQGASIYI -DATA SEQUENCE ENKEEKTPLQ VAKGGLGLIL KRMVEG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M HN 8.370 - 1 M C 176.100 - 1 M CA 55.539 - 1 M CB 32.639 - 1 M N 122.915 - 2 E HN 8.290 - 2 E HA 4.220 - 2 E C 176.900 - 2 E CA 57.039 - 2 E CB 29.839 - 2 E N 122.415 - 3 G HN 8.390 - 3 G C 173.500 - 3 G CA 45.439 - 3 G N 110.915 - 5 V HN 7.420 - 5 V HA 3.960 - 5 V C 174.800 - 5 V CA 61.239 - 5 V CB 32.139 - 5 V N 118.215 - 6 S HN 7.830 - 6 S HA 4.640 - 6 S C 174.600 - 6 S CA 57.039 - 6 S CB 63.339 - 6 S N 115.815 - 7 N HN 8.780 - 7 N HA 4.550 - 7 N C 175.000 - 7 N CA 53.839 - 7 N CB 36.939 - 7 N N 124.015 - 8 L HN 8.180 - 8 L CA 52.939 - 8 L CB 43.439 - 8 L N 121.815 - 9 M C 179.200 - 9 M CA 58.939 - 10 V HN 8.880 - 10 V HA 3.890 - 10 V C 177.000 - 10 V CA 65.839 - 10 V CB 31.139 - 10 V N 115.715 - 11 C HN 6.800 - 11 C HA 4.020 - 11 C C 175.800 - 11 C CA 62.639 - 11 C CB 27.339 - 11 C N 119.315 - 12 N HN 7.310 - 12 N HA 4.370 - 12 N C 178.900 - 12 N CA 56.739 - 12 N CB 37.939 - 12 N N 119.315 - 13 L HN 8.680 - 13 L HA 4.000 - 13 L C 178.500 - 13 L CA 58.039 - 13 L CB 42.039 - 13 L N 121.915 - 14 A HN 7.710 - 14 A HA 4.050 - 14 A C 178.500 - 14 A CA 55.139 - 14 A CB 19.639 - 14 A N 120.915 - 15 Y HN 8.260 - 15 Y HA 4.260 - 15 Y C 177.300 - 15 Y CA 60.739 - 15 Y CB 39.439 - 15 Y N 117.015 - 16 S HN 8.100 - 16 S HA 4.340 - 16 S C 174.700 - 16 S CA 59.439 - 16 S CB 64.139 - 16 S N 111.115 - 17 G HN 7.270 - 17 G HA2 3.150 - 17 G HA3 2.650 - 17 G C 174.900 - 17 G CA 44.239 - 17 G N 110.315 - 18 K HN 7.690 - 18 K HA 4.360 - 18 K C 174.600 - 18 K CA 54.639 - 18 K CB 30.139 - 18 K N 123.915 - 19 L HN 7.430 - 19 L HA 3.620 - 19 L C 177.200 - 19 L CA 58.639 - 19 L CB 41.139 - 19 L N 124.915 - 20 E HN 8.700 - 20 E HA 3.760 - 20 E C 179.300 - 20 E CA 60.339 - 20 E CB 27.939 - 20 E N 118.515 - 21 E HN 8.820 - 21 E HA 3.990 - 21 E C 179.600 - 21 E CA 59.839 - 21 E CB 29.439 - 21 E N 121.115 - 22 L HN 8.300 - 22 L HA 3.880 - 22 L C 178.100 - 22 L CA 58.839 - 22 L CB 41.139 - 22 L N 123.815 - 23 K HN 8.670 - 23 K HA 3.560 - 23 K C 178.500 - 23 K CA 60.339 - 23 K CB 31.839 - 23 K N 120.515 - 24 E HN 7.830 - 24 E HA 3.930 - 24 E C 179.700 - 24 E CA 59.439 - 24 E CB 29.339 - 24 E N 118.115 - 25 S HN 7.850 - 25 S HA 4.220 - 25 S C 176.700 - 25 S CA 62.239 - 25 S CB 63.339 - 25 S N 115.615 - 26 I HN 8.090 - 26 I HA 3.970 - 26 I C 177.100 - 26 I CA 63.239 - 26 I CB 37.939 - 26 I N 122.715 - 27 L HN 8.520 - 27 L HA 4.130 - 27 L C 179.600 - 27 L CA 57.739 - 27 L CB 40.639 - 27 L N 120.015 - 28 A HN 7.100 - 28 A HA 4.280 - 28 A C 178.000 - 28 A CA 53.639 - 28 A CB 18.939 - 28 A N 119.515 - 29 D HN 7.450 - 29 D HA 4.660 - 29 D C 175.300 - 29 D CA 53.539 - 29 D CB 40.139 - 29 D N 118.115 - 30 K HN 8.730 - 30 K HA 4.400 - 30 K C 180.000 - 30 K CA 59.139 - 30 K CB 31.939 - 30 K N 126.315 - 31 S HN 8.310 - 31 S HA 4.260 - 31 S C 176.300 - 31 S CA 61.239 - 31 S CB 62.939 - 31 S N 117.615 - 32 L HN 8.080 - 32 L HA 4.070 - 32 L C 178.200 - 32 L CA 57.039 - 32 L CB 42.239 - 32 L N 123.015 - 33 A HN 7.630 - 33 A HA 3.960 - 33 A C 176.000 - 33 A CA 54.839 - 33 A CB 19.039 - 33 A N 117.915 - 34 T HN 7.140 - 34 T HA 4.490 - 34 T C 173.800 - 34 T CA 59.939 - 34 T CB 69.039 - 34 T N 100.315 - 35 R HN 7.000 - 35 R HA 4.290 - 35 R C 175.200 - 35 R CA 56.539 - 35 R CB 30.239 - 35 R N 125.815 - 36 T HN 7.880 - 36 T HA 4.730 - 36 T C 175.700 - 36 T CA 59.039 - 36 T CB 71.239 - 36 T N 113.115 - 37 D HN 9.100 - 37 D C 179.100 - 37 D CA 51.639 - 37 D CB 41.739 - 37 D N 124.315 - 38 Q HN 8.780 - 38 Q HA 4.290 - 38 Q C 176.000 - 38 Q CA 58.139 - 38 Q CB 26.739 - 38 Q N 118.915 - 39 D HN 8.390 - 39 D HA 5.110 - 39 D C 175.400 - 39 D CA 54.539 - 39 D CB 41.739 - 39 D N 123.315 - 40 S HN 8.460 - 40 S HA 3.810 - 40 S C 172.500 - 40 S CA 60.039 - 40 S CB 61.739 - 40 S N 112.315 - 41 R 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35.239 - 102 V N 112.315 - 103 N HN 7.340 - 103 N HA 5.230 - 103 N C 178.300 - 103 N CA 50.339 - 103 N CB 39.639 - 103 N N 120.615 - 104 Q HN 7.880 - 104 Q HA 4.200 - 104 Q C 175.500 - 104 Q CA 58.539 - 104 Q CB 27.639 - 104 Q N 117.815 - 105 N HN 7.230 - 105 N HA 4.890 - 105 N C 174.700 - 105 N CA 53.039 - 105 N CB 39.839 - 105 N N 115.515 - 106 G HN 7.900 - 106 G HA2 3.350 - 106 G HA3 3.540 - 106 G C 172.900 - 106 G CA 45.639 - 106 G N 108.715 - 107 C HN 7.330 - 107 C HA 4.350 - 107 C C 176.500 - 107 C CA 58.239 - 107 C CB 29.739 - 107 C N 116.715 - 108 T HN 10.760 - 108 T HA 5.670 - 108 T CA 59.339 - 108 T CB 68.839 - 108 T N 122.115 - 109 P C 177.000 - 109 P CA 66.239 - 110 L HN 8.360 - 110 L HA 3.940 - 110 L C 177.900 - 110 L CA 57.439 - 110 L CB 40.339 - 110 L N 117.715 - 111 H HN 7.600 - 111 H HA 3.710 - 111 H C 178.300 - 111 H CA 64.039 - 111 H CB 30.539 - 111 H N 118.615 - 112 Y HN 6.740 - 112 Y HA 4.400 - 112 Y C 177.800 - 112 Y CA 61.139 - 112 Y CB 37.939 - 112 Y N 115.615 - 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193 S HN 8.560 - 193 S HA 4.300 - 193 S C 174.900 - 193 S CA 61.439 - 193 S CB 63.139 - 193 S N 118.915 - 194 Q HN 7.350 - 194 Q HA 4.530 - 194 Q C 175.700 - 194 Q CA 54.739 - 194 Q CB 27.939 - 194 Q N 119.015 - 195 G HN 7.530 - 195 G HA2 4.370 - 195 G HA3 3.720 - 195 G C 174.900 - 195 G CA 45.639 - 195 G N 106.615 - 196 A HN 8.390 - 196 A HA 4.380 - 196 A C 177.200 - 196 A CA 52.639 - 196 A CB 20.339 - 196 A N 126.515 - 197 S HN 9.040 - 197 S HA 4.070 - 197 S C 177.700 - 197 S CA 56.939 - 197 S CB 64.039 - 197 S N 117.315 - 198 I HN 7.970 - 198 I HA 3.870 - 198 I C 175.000 - 198 I CA 62.239 - 198 I CB 37.239 - 198 I N 119.115 - 199 Y HN 8.120 - 199 Y HA 4.670 - 199 Y C 175.500 - 199 Y CA 57.939 - 199 Y CB 40.039 - 199 Y N 118.515 - 200 I HN 6.360 - 200 I HA 3.980 - 200 I C 174.600 - 200 I CA 61.639 - 200 I CB 39.339 - 200 I N 120.815 - 201 E HN 8.570 - 201 E HA 4.370 - 201 E C 176.900 - 201 E CA 55.339 - 201 E CB 31.939 - 201 E N 127.115 - 202 N HN 8.130 - 202 N C 178.000 - 202 N CA 50.939 - 202 N CB 38.239 - 202 N N 120.315 - 203 K HN 7.860 - 203 K HA 4.080 - 203 K C 177.600 - 203 K CA 59.339 - 203 K CB 31.839 - 203 K N 118.115 - 204 E HN 7.440 - 204 E HA 4.380 - 204 E C 174.600 - 204 E CA 56.039 - 204 E CB 29.139 - 204 E N 119.715 - 205 E HN 8.170 - 205 E HA 3.760 - 205 E C 174.800 - 205 E CA 57.739 - 205 E CB 26.239 - 205 E N 113.415 - 206 K HN 7.670 - 206 K HA 5.270 - 206 K C 178.900 - 206 K CA 53.839 - 206 K CB 34.839 - 206 K N 115.415 - 207 T HN 9.290 - 207 T HA 5.330 - 207 T CA 60.339 - 207 T CB 68.539 - 207 T N 118.715 - 208 P HA 3.900 - 208 P C 176.800 - 208 P CA 65.039 - 209 L HN 6.590 - 209 L HA 3.800 - 209 L C 179.200 - 209 L CA 57.039 - 209 L CB 40.139 - 209 L N 107.915 - 210 Q HN 7.350 - 210 Q HA 4.210 - 210 Q C 177.600 - 210 Q CA 57.639 - 210 Q CB 30.239 - 210 Q N 116.815 - 211 V HN 7.170 - 211 V HA 4.400 - 211 V C 175.200 - 211 V CA 61.439 - 211 V CB 31.839 - 211 V N 112.915 - 212 A HN 6.940 - 212 A HA 4.100 - 212 A C 176.900 - 212 A CA 52.439 - 212 A CB 18.739 - 212 A N 122.215 - 213 K HN 8.260 - 213 K HA 4.570 - 213 K C 177.900 - 213 K CA 55.039 - 213 K CB 34.839 - 213 K N 123.915 - 214 G HN 8.760 - 214 G CA 46.939 - 214 G N 108.815 - 215 G C 175.900 - 215 G CA 45.239 - 216 L HN 7.730 - 216 L HA 4.140 - 216 L C 177.500 - 216 L CA 57.539 - 216 L CB 41.739 - 216 L N 122.515 - 217 G HN 8.600 - 217 G HA2 3.950 - 217 G HA3 3.470 - 217 G C 175.000 - 217 G CA 47.339 - 217 G N 106.915 - 218 L HN 7.380 - 218 L HA 4.090 - 218 L C 179.300 - 218 L CA 57.539 - 218 L CB 41.439 - 218 L N 120.915 - 219 I HN 7.120 - 219 I HA 3.600 - 219 I C 179.000 - 219 I CA 64.539 - 219 I CB 38.139 - 219 I N 119.815 - 220 L HN 7.960 - 220 L C 178.400 - 220 L CA 57.339 - 220 L CB 38.539 - 220 L N 118.115 - 221 K HN 8.070 - 221 K C 178.800 - 221 K CA 60.139 - 221 K CB 32.939 - 221 K N 119.015 - 222 R HN 7.820 - 222 R HA 4.140 - 222 R C 179.300 - 222 R CA 58.439 - 222 R CB 29.339 - 222 R N 117.615 - 223 M HN 7.680 - 223 M HA 4.000 - 223 M C 177.300 - 223 M CA 59.239 - 223 M CB 33.239 - 223 M N 118.815 - 224 V HN 7.260 - 224 V HA 3.970 - 224 V C 177.300 - 224 V CA 64.739 - 224 V CB 33.639 - 224 V N 117.515 - 225 E HN 8.620 - 225 E HA 4.330 - 225 E C 176.900 - 225 E CA 57.239 - 225 E CB 30.339 - 225 E N 118.615 - 226 G HN 7.740 - 226 G HA2 3.980 - 226 G HA3 3.680 - 226 G CA 46.139 - 226 G N 115.815 - -S2 -1 0.538202254216 M -2 0.564939156627 E -3 0.624003962893 G -5 0.746744339673 V -6 0.761385933545 S -7 0.778997419043 N -8 0.81722298597 L -9 0.863801095432 M -10 0.891877452551 V -11 0.903562053855 C -12 0.896446972253 N -13 0.869940098046 L -14 0.83273204698 A -15 0.82324014541 Y -16 0.829558957721 S -17 0.860579414195 G -18 0.876712708749 K -19 0.896815427367 L -20 0.903333542478 E -21 0.903854437331 E -22 0.90092426922 L -23 0.901836926368 K -24 0.893188972991 E -25 0.87372627837 S -26 0.837519116061 I -27 0.806443515461 L -28 0.7824726757 A -29 0.784475267025 D -30 0.802317547536 K -31 0.826560091754 S -32 0.844009706628 L -33 0.850475428949 A -34 0.846332157171 T -35 0.839459360182 R -36 0.831512754504 T -37 0.823839059576 D -38 0.812781694692 Q -39 0.815167046259 D -40 0.838821410128 S -41 0.864586090113 R -42 0.882227215759 T -43 0.895852589409 A -44 0.912288871667 L -45 0.92696751411 H -46 0.916128661157 W -47 0.908638512546 A -48 0.895563052367 C -49 0.880742109036 S -50 0.8402811873 A -51 0.835709524423 G -52 0.854603825932 H -53 0.901937018229 T -54 0.915515513404 E -55 0.916433207556 I -56 0.911724170426 V -57 0.904740411948 E -58 0.896084201525 F -59 0.88869103896 L -60 0.871393223867 L -61 0.819208205954 Q -62 0.767420129419 L -63 0.742900027147 G -64 0.744210091837 V -65 0.756467537571 P -66 0.766057468807 V -67 0.785270550956 N -68 0.807881290813 D -69 0.830429345087 K -70 0.849569492531 D -71 0.850609849486 D -72 0.833487645863 A -73 0.819455360453 G -74 0.836007656155 W -75 0.866873492903 S -76 0.905755891026 P -77 0.920197067116 L -78 0.925953866768 H -79 0.904405632197 I -80 0.88640335559 A -81 0.863443577315 A -82 0.852808538005 S -83 0.844600916496 A -84 0.864177407601 G -85 0.895398589311 R -86 0.92218504102 D -87 0.922569848507 E -88 0.91601346103 I -89 0.912187206601 V -90 0.908788415099 K -91 0.901861716854 A -92 0.879190259043 L -93 0.858075320328 L -94 0.822461524631 G -95 0.800494918307 K -96 0.748965507842 G -97 0.728519096244 A -98 0.728427546384 Q -99 0.78481679999 V -100 0.842620893979 N -101 0.890136552101 A -102 0.899328192185 V -103 0.883839981766 N -104 0.843589289297 Q -105 0.812585348022 N -106 0.816206879765 G -107 0.846348375225 C -108 0.88175441222 T -109 0.903907838487 P -110 0.915719700821 L -111 0.927342823974 H -112 0.909003121833 Y -113 0.881634133096 A -114 0.852829963013 A -115 0.846390255046 S -116 0.857445315729 K -117 0.88331916999 N -118 0.909976990644 R -119 0.926195218057 H -120 0.921820974788 E -121 0.910646894331 I -122 0.909224199349 A -123 0.912575834786 V -124 0.919417365313 M -125 0.909608325718 L -126 0.896762365664 L -127 0.860972965241 E -128 0.811493448616 G -129 0.76718854999 G -130 0.727850315939 A -131 0.705416187251 N -132 0.684534640633 P -133 0.698454523913 D -134 0.737727615827 A -135 0.789967544005 K -136 0.813876116809 D -137 0.831762642918 H -138 0.847293286581 Y -139 0.883005807567 E -140 0.891152423945 A -141 0.899502969531 T -142 0.904297687596 A -143 0.917304198178 M -144 0.925096821473 H -145 0.900683814386 R -146 0.878555491258 A -147 0.857957977865 A -148 0.851751371274 A -149 0.82823587011 K -150 0.816896892782 G -151 0.823741788178 N -152 0.85083092316 L -153 0.874721840916 K -154 0.89465288307 M -155 0.912349776182 I -156 0.922405558217 H -157 0.911940582743 I -158 0.902284208393 L -159 0.890823891866 L -160 0.88185500578 Y -161 0.851281707203 Y -162 0.812415247414 K -163 0.74873557696 A -164 0.721311289824 S -165 0.690507246151 T -166 0.70574448164 N -167 0.722945342839 I -168 0.773550426133 Q -169 0.795020278992 D -170 0.772736910457 T -171 0.725923787676 E -172 0.74634263641 G -173 0.803573796237 N -174 0.889129947466 T -175 0.91196754333 P -176 0.921624778221 L -177 0.928536220023 H -178 0.921477282322 L -179 0.915030935702 A -180 0.904277127403 C -181 0.889634312068 D -182 0.869015852504 E -183 0.868051685827 E -184 0.881402061392 R -185 0.909824055353 V -186 0.919347383315 E -187 0.923156534229 E -188 0.907709321244 A -189 0.900430852093 K -190 0.892892918931 L -191 0.890160525532 L -192 0.871506552594 V -193 0.833959340315 S -194 0.786201219901 Q -195 0.767776491401 G -196 0.761183650735 A -197 0.782057994073 S -198 0.762663035059 I -199 0.746872154146 Y -200 0.74154524492 I -201 0.766964363068 E -202 0.79483896023 N -203 0.811031664395 K -204 0.834443571579 E -205 0.870948243677 E -206 0.897687006127 K -207 0.905227663604 T -208 0.898909431751 P -209 0.888912256905 L -210 0.859615289708 Q -211 0.830450941464 V -212 0.797621510286 A -213 0.770324254551 K -214 0.748894312037 G -215 0.738759049669 G -216 0.756689689085 L -217 0.794206708836 G -218 0.840346889948 L -219 0.87527411706 I -220 0.885314194883 L -221 0.888364116983 K -222 0.880847940349 R -223 0.862547010326 M -224 0.819528697235 V -225 0.773910076886 E -226 0.74848612381 G - -pH -7.40 diff --git a/train_model/shifts/5899.tab b/train_model/shifts/5899.tab deleted file mode 100644 index 0501248..0000000 --- a/train_model/shifts/5899.tab +++ /dev/null @@ -1,700 +0,0 @@ - -DATA SEQUENCE MMNEKILIVD DQYGIRILLN EVFNKEGYQT FQAANGLQAL DIVTKERPDL -DATA SEQUENCE VLLDMKIPGM DGIEILKRMK VIDENIRVII MTAYGELDMI QESKELGALT -DATA SEQUENCE HFAKPFDIDE IRDAVKKYLP LKSN - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 N N 118.541 - 3 N HN 8.548 - 3 N CA 53.790 - 3 N HA 4.618 - 3 N CB 38.474 - 4 E N 119.943 - 4 E HN 8.477 - 4 E CA 58.127 - 4 E HA 4.458 - 4 E CB 30.649 - 5 K N 121.052 - 5 K HN 9.356 - 5 K CA 55.300 - 5 K HA 5.512 - 5 K CB 37.591 - 6 I N 122.395 - 6 I HN 8.861 - 6 I CA 59.127 - 6 I HA 4.936 - 6 I CB 41.999 - 7 L N 128.146 - 7 L HN 8.642 - 7 L CA 52.708 - 7 L HA 5.200 - 7 L CB 44.996 - 8 I N 129.343 - 8 I HN 9.049 - 8 I CA 61.118 - 8 I HA 4.475 - 8 I CB 40.881 - 9 V N 128.263 - 9 V HN 9.143 - 9 V CA 59.910 - 9 V HA 5.075 - 9 V CB 32.647 - 10 D N 123.884 - 10 D HN 8.023 - 10 D CA 55.701 - 10 D HA 4.527 - 11 D N 123.942 - 11 D HN 10.293 - 11 D CA 55.407 - 11 D HA 4.502 - 11 D CB 44.949 - 12 Q N 124.585 - 12 Q HN 9.291 - 12 Q CA 55.153 - 12 Q HA 4.528 - 12 Q CB 28.720 - 14 G N 104.207 - 14 G HN 8.949 - 14 G CA 46.885 - 14 G HA2 3.850 - 14 G HA3 3.561 - 15 I N 120.147 - 15 I HN 6.885 - 15 I CA 61.075 - 15 I HA 3.963 - 15 I CB 36.271 - 16 R N 119.096 - 16 R HN 7.322 - 16 R CA 61.283 - 16 R HA 3.793 - 16 R CB 30.414 - 17 I N 115.765 - 17 I HN 8.178 - 17 I CA 63.106 - 17 I HA 3.775 - 17 I CB 37.227 - 18 L N 124.351 - 18 L HN 7.204 - 18 L CA 58.047 - 18 L HA 4.201 - 18 L CB 42.688 - 19 L N 116.556 - 19 L HN 7.970 - 19 L CA 57.244 - 19 L HA 3.811 - 19 L CB 41.966 - 20 N N 118.955 - 20 N HN 8.511 - 20 N CA 57.903 - 20 N HA 4.125 - 20 N CB 40.193 - 21 E N 118.921 - 21 E HN 7.870 - 21 E CA 59.498 - 21 E HA 4.019 - 21 E CB 30.213 - 22 V N 118.775 - 22 V HN 7.817 - 22 V CA 66.089 - 22 V HA 3.491 - 22 V CB 32.000 - 23 F N 116.482 - 23 F HN 8.077 - 23 F CA 61.693 - 23 F HA 4.553 - 23 F CB 37.267 - 24 N N 122.629 - 24 N HN 8.849 - 24 N CA 56.919 - 24 N HA 4.884 - 24 N CB 38.892 - 25 K N 121.104 - 25 K HN 7.861 - 25 K CA 59.103 - 25 K HA 4.079 - 25 K CB 32.024 - 26 E N 116.118 - 26 E HN 7.221 - 26 E CA 56.302 - 26 E HA 4.208 - 26 E CB 30.628 - 27 G N 104.382 - 27 G HN 7.516 - 27 G CA 44.801 - 27 G HA2 4.245 - 27 G HA3 3.657 - 28 Y N 119.417 - 28 Y HN 7.546 - 28 Y CA 58.244 - 28 Y HA 4.490 - 28 Y CB 38.793 - 29 Q N 123.037 - 29 Q HN 8.740 - 29 Q CA 55.646 - 29 Q HA 4.474 - 29 Q CB 29.118 - 30 T N 116.655 - 30 T HN 7.995 - 30 T CA 60.058 - 30 T HA 5.392 - 30 T CB 70.878 - 31 F N 120.819 - 31 F HN 8.866 - 31 F CA 56.282 - 31 F HA 4.835 - 31 F CB 44.470 - 32 Q N 120.293 - 32 Q HN 9.002 - 32 Q CA 54.511 - 32 Q HA 5.422 - 33 A N 121.315 - 33 A HN 8.925 - 33 A CA 50.613 - 33 A HA 4.717 - 33 A CB 23.455 - 34 A N 122.366 - 34 A HN 8.530 - 34 A CA 51.130 - 34 A HA 4.684 - 34 A CB 21.014 - 35 N N 109.024 - 35 N HN 7.316 - 35 N CA 51.094 - 35 N HA 4.647 - 35 N CB 40.190 - 36 G N 107.681 - 36 G HN 9.639 - 36 G CA 48.555 - 36 G HA2 3.558 - 36 G HA3 3.937 - 37 L N 123.008 - 37 L HN 8.070 - 37 L CA 58.425 - 37 L HA 4.047 - 37 L CB 40.930 - 38 Q N 119.359 - 38 Q HN 8.448 - 38 Q CA 58.368 - 38 Q HA 4.168 - 38 Q CB 29.458 - 39 A N 120.760 - 39 A HN 7.935 - 39 A CA 55.348 - 39 A HA 3.712 - 39 A CB 19.248 - 40 L N 117.636 - 40 L HN 8.389 - 40 L CA 57.838 - 40 L HA 3.775 - 40 L CB 40.503 - 41 D N 122.541 - 41 D HN 7.663 - 41 D CA 57.744 - 41 D HA 4.410 - 41 D CB 41.198 - 42 I N 119.768 - 42 I HN 7.793 - 42 I CA 65.072 - 42 I HA 3.593 - 42 I CB 37.185 - 43 V N 121.665 - 43 V HN 8.566 - 43 V CA 67.432 - 43 V HA 3.295 - 43 V CB 31.116 - 44 T N 114.512 - 44 T HN 7.923 - 44 T CA 66.883 - 44 T HA 3.694 - 44 T CB 69.048 - 45 K N 119.184 - 45 K HN 7.817 - 45 K CA 59.024 - 45 K HA 4.077 - 45 K CB 34.650 - 46 E N 114.863 - 46 E HN 8.725 - 46 E CA 55.240 - 46 E HA 4.343 - 46 E CB 29.899 - 47 R N 113.338 - 47 R HN 7.619 - 47 R CA 55.173 - 47 R HA 4.260 - 48 P CA 62.673 - 48 P HA 4.133 - 48 P CB 31.522 - 49 D N 120.089 - 49 D HN 8.253 - 49 D CA 56.608 - 49 D HA 4.482 - 49 D CB 43.772 - 50 L N 118.045 - 50 L HN 7.616 - 50 L CA 54.377 - 50 L HA 4.926 - 50 L CB 46.822 - 51 V N 125.986 - 51 V HN 8.778 - 51 V CA 59.829 - 51 V HA 5.057 - 51 V CB 35.181 - 52 L N 129.752 - 52 L HN 9.043 - 52 L CA 53.950 - 52 L HA 5.048 - 52 L CB 42.513 - 53 L N 127.854 - 53 L HN 9.061 - 53 L CA 53.709 - 53 L HA 4.740 - 53 L CB 47.613 - 54 D N 128.169 - 54 D HN 8.132 - 54 D CA 52.802 - 54 D HA 5.699 - 54 D CB 44.553 - 55 M N 117.286 - 55 M HN 7.327 - 55 M CA 56.451 - 55 M HA 4.856 - 55 M CB 33.551 - 56 K N 120.666 - 56 K HN 8.892 - 56 K CA 55.117 - 56 K HA 4.602 - 57 I N 132.088 - 57 I HN 7.386 - 57 I CA 58.330 - 57 I HA 4.479 - 57 I CB 41.711 - 58 P CA 63.908 - 58 P HA 4.259 - 58 P CB 31.890 - 59 G N 115.660 - 59 G HN 8.774 - 59 G CA 46.487 - 59 G HA2 4.345 - 59 G HA3 3.501 - 60 M N 124.818 - 60 M HN 7.416 - 60 M CA 56.597 - 60 M HA 4.285 - 60 M CB 34.688 - 61 D N 125.344 - 61 D HN 8.430 - 61 D CA 53.701 - 61 D HA 4.628 - 61 D CB 41.713 - 62 G N 104.645 - 62 G HN 9.456 - 62 G CA 47.999 - 62 G HA2 3.789 - 62 G HA3 4.461 - 63 I N 120.819 - 63 I HN 7.775 - 63 I CA 62.382 - 63 I HA 3.760 - 63 I CB 35.362 - 64 E N 122.045 - 64 E HN 7.640 - 64 E CA 59.058 - 64 E HA 3.985 - 64 E CB 29.014 - 65 I N 119.213 - 65 I HN 8.509 - 65 I CA 66.223 - 65 I HA 3.444 - 65 I CB 37.994 - 66 L N 122.824 - 66 L HN 8.522 - 66 L CA 58.919 - 66 L HA 3.843 - 66 L CB 41.677 - 67 K N 118.045 - 67 K HN 8.194 - 67 K CA 60.508 - 67 K HA 3.773 - 67 K CB 32.878 - 68 R N 118.133 - 68 R HN 7.917 - 68 R CA 59.016 - 68 R HA 3.977 - 68 R CB 30.302 - 69 M N 122.337 - 69 M HN 9.232 - 69 M CA 60.912 - 69 M HA 3.757 - 69 M CB 32.831 - 70 K N 117.257 - 70 K HN 7.805 - 70 K CA 57.290 - 70 K HA 4.098 - 70 K CB 32.088 - 71 V N 117.374 - 71 V HN 6.921 - 71 V CA 65.086 - 71 V HA 3.711 - 71 V CB 31.977 - 72 I N 121.483 - 72 I HN 6.986 - 72 I CA 64.281 - 72 I HA 3.651 - 72 I CB 38.677 - 73 D N 117.870 - 73 D HN 8.188 - 73 D CA 52.889 - 73 D HA 4.596 - 73 D CB 41.805 - 74 E N 125.519 - 74 E HN 8.731 - 74 E CA 58.420 - 74 E HA 4.364 - 74 E CB 29.908 - 75 N N 116.994 - 75 N HN 8.288 - 75 N CA 52.756 - 75 N HA 4.836 - 75 N CB 39.450 - 76 I N 123.942 - 76 I HN 7.310 - 76 I CA 61.768 - 76 I HA 3.939 - 76 I CB 39.027 - 77 R N 128.847 - 77 R HN 7.840 - 77 R CA 55.290 - 77 R HA 4.434 - 77 R CB 31.465 - 78 V N 123.621 - 78 V HN 8.678 - 78 V CA 60.632 - 78 V HA 4.922 - 78 V CB 35.571 - 79 I N 128.380 - 79 I HN 9.102 - 79 I CA 60.758 - 79 I HA 4.124 - 79 I CB 40.866 - 80 I N 124.059 - 80 I HN 7.764 - 80 I CA 58.239 - 80 I HA 5.285 - 80 I CB 38.881 - 81 M N 122.307 - 81 M HN 8.772 - 81 M CA 53.157 - 81 M HA 5.943 - 81 M CB 35.760 - 82 T N 110.425 - 82 T HN 8.005 - 82 T CA 60.527 - 82 T HA 5.328 - 82 T CB 69.123 - 83 A N 130.461 - 83 A HN 8.653 - 83 A CA 52.320 - 83 A HA 4.624 - 83 A CB 19.387 - 84 Y N 121.227 - 84 Y HN 8.707 - 84 Y CA 58.353 - 84 Y HA 4.543 - 84 Y CB 38.846 - 85 G N 110.279 - 85 G HN 8.365 - 85 G CA 46.420 - 85 G HA2 3.800 - 85 G HA3 3.740 - 86 E N 122.541 - 86 E HN 7.858 - 86 E CA 55.575 - 86 E HA 4.433 - 86 E CB 29.402 - 87 L N 123.972 - 87 L HN 8.229 - 87 L CA 57.681 - 87 L HA 3.963 - 87 L CB 41.953 - 88 D N 120.118 - 88 D HN 8.748 - 88 D CA 57.095 - 88 D HA 4.361 - 88 D CB 39.543 - 89 M N 120.439 - 89 M HN 7.787 - 89 M CA 58.378 - 89 M HA 4.284 - 89 M CB 32.650 - 90 I N 121.724 - 90 I HN 7.888 - 90 I CA 64.549 - 90 I HA 3.378 - 90 I CB 37.047 - 91 Q N 121.607 - 91 Q HN 8.277 - 91 Q CA 59.101 - 91 Q HA 3.985 - 91 Q CB 27.718 - 92 E N 121.140 - 92 E HN 8.218 - 92 E CA 59.574 - 92 E HA 4.031 - 92 E CB 29.390 - 93 S N 114.892 - 93 S HN 8.100 - 93 S CA 62.498 - 93 S HA 3.903 - 93 S CB 62.179 - 94 K N 125.256 - 94 K HN 7.705 - 94 K CA 59.505 - 94 K HA 4.169 - 94 K CB 31.681 - 95 E N 122.164 - 95 E HN 8.041 - 95 E CA 59.059 - 95 E HA 4.077 - 95 E CB 29.330 - 96 L N 118.279 - 96 L HN 7.575 - 96 L CA 55.101 - 96 L HA 4.265 - 96 L CB 43.080 - 97 G N 105.375 - 97 G HN 7.610 - 97 G CA 45.124 - 97 G HA2 4.393 - 97 G HA3 3.701 - 98 A N 124.760 - 98 A HN 8.353 - 98 A CA 53.000 - 98 A HA 4.266 - 98 A CB 18.487 - 99 L N 122.629 - 99 L HN 8.972 - 99 L CA 57.705 - 99 L HA 3.902 - 99 L CB 43.139 - 100 T N 106.221 - 100 T HN 7.156 - 100 T CA 59.519 - 100 T HA 4.337 - 100 T CB 66.953 - 101 H N 121.256 - 101 H HN 8.123 - 101 H CA 53.929 - 101 H HA 5.698 - 101 H CB 34.029 - 102 F N 121.607 - 102 F HN 8.943 - 102 F CA 55.703 - 102 F HA 4.713 - 102 F CB 42.109 - 103 A N 126.044 - 103 A HN 8.507 - 103 A CA 50.731 - 103 A HA 4.982 - 103 A CB 19.521 - 104 K N 120.059 - 104 K HN 7.640 - 104 K CA 50.375 - 104 K HA 4.980 - 105 P CA 61.928 - 105 P HA 4.231 - 105 P CB 34.004 - 106 F N 119.855 - 106 F HN 7.551 - 106 F CA 54.079 - 106 F HA 5.056 - 106 F CB 40.192 - 107 D N 123.475 - 107 D HN 9.215 - 107 D CA 53.122 - 107 D HA 4.860 - 107 D CB 41.714 - 108 I N 127.300 - 108 I HN 8.778 - 108 I CA 62.841 - 108 I HA 3.723 - 108 I CB 37.497 - 109 D N 121.227 - 109 D HN 8.058 - 109 D CA 57.641 - 109 D HA 4.318 - 110 E N 120.789 - 110 E HN 7.734 - 110 E CA 59.213 - 110 E HA 4.082 - 110 E CB 29.791 - 111 I N 120.176 - 111 I HN 7.640 - 111 I CA 63.574 - 111 I HA 3.415 - 111 I CB 36.803 - 112 R N 122.599 - 112 R HN 8.200 - 112 R CA 60.263 - 112 R HA 3.904 - 112 R CB 30.294 - 113 D N 118.851 - 113 D HN 7.967 - 113 D CA 57.180 - 113 D HA 4.360 - 113 D CB 40.391 - 114 A N 123.329 - 114 A HN 8.005 - 114 A CA 55.086 - 114 A HA 4.136 - 114 A CB 18.681 - 115 V N 118.366 - 115 V HN 8.176 - 115 V CA 67.836 - 115 V HA 3.373 - 115 V CB 31.114 - 116 K N 117.257 - 116 K HN 7.734 - 116 K CA 59.245 - 116 K HA 4.501 - 117 K N 118.191 - 117 K HN 7.416 - 117 K CA 58.429 - 117 K HA 3.949 - 117 K CB 32.249 - 118 Y N 116.906 - 118 Y HN 7.740 - 118 Y CA 59.770 - 118 Y HA 4.514 - 118 Y CB 38.944 - 119 L N 122.716 - 119 L HN 8.265 - 119 L CA 52.482 - 119 L HA 4.646 - 119 L CB 42.727 - 120 P CA 63.378 - 120 P HA 4.496 - 120 P CB 31.969 - -S2 -3 0.742929628476 N -4 0.788378790912 E -5 0.887826284155 K -6 0.908355134272 I -7 0.912308424752 L -8 0.901152882089 I -9 0.903643909806 V -10 0.890067247976 D -11 0.877036366789 D -12 0.843663383311 Q -14 0.815224631968 G -15 0.83588062437 I -16 0.876134220746 R -17 0.874623539377 I -18 0.87976119795 L -19 0.881149552966 L -20 0.897477736516 N -21 0.899925056854 E -22 0.898700468373 V -23 0.885636998333 F -24 0.857085812462 N -25 0.814870226737 K -26 0.746313235505 E -27 0.675896322353 G -28 0.678329780172 Y -29 0.731255179549 Q -30 0.843048655213 T -31 0.887457856808 F -32 0.904827320686 Q -33 0.891752890499 A -34 0.876858961903 A -35 0.866818666297 N -36 0.856698454014 G -37 0.85693199342 L -38 0.857687899323 Q -39 0.879214894375 A -40 0.89635391746 L -41 0.915690574778 D -42 0.923528758985 I -43 0.928045731154 V -44 0.908727160952 T -45 0.858937500494 K -46 0.801720200891 E -47 0.793998141978 R -48 0.820730753647 P -49 0.879468394394 D -50 0.902979731667 L -51 0.916195766864 V -52 0.911570630396 L -53 0.903817713731 L -54 0.888090134537 D -55 0.863092000359 M -56 0.838587445478 K -57 0.829626196819 I -58 0.823338538621 P -59 0.824955689428 G -60 0.823506972085 M -61 0.831889597566 D -62 0.845954469589 G -63 0.864778518306 I -64 0.889866553493 E -65 0.908799691443 I -66 0.911420721499 L -67 0.912176341854 K -68 0.902391815784 R -69 0.899496805563 M -70 0.882766407301 K -71 0.871607406547 V -72 0.850543263662 I -73 0.800924292411 D -74 0.747257464844 E -75 0.69214887612 N -76 0.718995762038 I -77 0.762913357067 R -78 0.852310120639 V -79 0.883484321542 I -80 0.916653490145 I -81 0.916582571743 M -82 0.860902322849 T -83 0.707158504961 A -84 0.561631552537 Y -85 0.541227520623 G -86 0.61572426694 E -87 0.773838077264 L -88 0.849967714956 D -89 0.87038945254 M -90 0.886400775549 I -91 0.891257779754 Q -92 0.894406785582 E -93 0.889578901913 S -94 0.860994638244 K -95 0.826336259282 E -96 0.73993568373 L -97 0.716351798474 G -98 0.719916182733 A -99 0.803428911819 L -100 0.853151402087 T -101 0.88202059064 H -102 0.879677202299 F -103 0.87819596333 A -104 0.880870080474 K -105 0.860623573707 P -106 0.854222671551 F -107 0.846494366989 D -108 0.866076008961 I -109 0.879533372283 D -110 0.887241630489 E -111 0.895635899003 I -112 0.894421451334 R -113 0.901365907934 D -114 0.897759979755 A -115 0.901784767505 V -116 0.88167231494 K -117 0.846025497882 K -118 0.776913125761 Y -119 0.71324345768 L -120 0.677996074262 P - -pH -6.85 diff --git a/train_model/shifts/5921.tab b/train_model/shifts/5921.tab deleted file mode 100644 index e0e7441..0000000 --- a/train_model/shifts/5921.tab +++ /dev/null @@ -1,741 +0,0 @@ - -DATA SEQUENCE MNNLKLDIVE QDDKAIVRVQ GDIDAYNSSE LKEQLRNFIS TTSKKKIVLD -DATA SEQUENCE LSSVSYMDSA GLGTLVVILK DAKINGKEFI LSSLKESISR ILKLTHLDKI -DATA SEQUENCE FKITDTVEEA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 6 L N 123.766 - 6 L HN 8.524 - 6 L CA 53.417 - 6 L HA 5.114 - 6 L CB 43.981 - 6 L C 175.601 - 7 D N 122.814 - 7 D HN 8.334 - 7 D CA 53.314 - 7 D HA 4.984 - 7 D CB 43.612 - 7 D C 174.358 - 8 I N 124.551 - 8 I HN 8.472 - 8 I CA 60.711 - 8 I HA 4.934 - 8 I CB 39.770 - 8 I C 175.543 - 9 V N 127.816 - 9 V HN 9.163 - 9 V CA 60.506 - 9 V HA 4.480 - 9 V CB 35.124 - 9 V C 174.530 - 10 E N 124.353 - 10 E HN 8.787 - 10 E CA 55.748 - 10 E HA 4.979 - 10 E CB 31.431 - 10 E C 175.868 - 11 Q N 122.966 - 11 Q HN 8.728 - 11 Q CA 54.456 - 11 Q HA 4.673 - 11 Q CB 31.055 - 11 Q C 174.722 - 12 D N 121.888 - 12 D HN 8.820 - 12 D CA 57.381 - 12 D HA 4.278 - 12 D CB 39.715 - 12 D C 176.108 - 13 D N 117.939 - 13 D HN 8.815 - 13 D CA 53.600 - 13 D HA 4.850 - 13 D CB 40.737 - 13 D C 175.614 - 14 K N 116.448 - 14 K HN 7.951 - 14 K CA 54.712 - 14 K HA 5.197 - 14 K CB 35.249 - 14 K C 175.841 - 15 A N 123.050 - 15 A HN 8.780 - 15 A CA 50.292 - 15 A HA 5.166 - 15 A CB 21.270 - 15 A C 175.002 - 16 I N 123.451 - 16 I HN 9.341 - 16 I CA 60.159 - 16 I HA 4.761 - 16 I CB 39.421 - 16 I C 174.459 - 17 V N 127.934 - 17 V HN 9.492 - 17 V CA 60.353 - 17 V HA 4.465 - 17 V CB 32.131 - 17 V C 174.923 - 18 R N 127.724 - 18 R HN 9.328 - 18 R CA 55.798 - 18 R HA 4.897 - 18 R CB 30.499 - 18 R C 175.654 - 19 V N 123.451 - 19 V HN 7.263 - 19 V CA 61.415 - 19 V HA 4.409 - 19 V CB 32.984 - 19 V C 174.746 - 20 Q N 126.643 - 20 Q HN 8.752 - 20 Q CA 55.014 - 20 Q HA 4.620 - 20 Q CB 30.324 - 20 Q C 174.311 - 21 G N 111.744 - 21 G HN 7.753 - 21 G CA 43.947 - 21 G HA2 4.518 - 21 G HA3 3.753 - 21 G C 171.410 - 22 D N 117.259 - 22 D HN 7.920 - 22 D CA 53.946 - 22 D HA 5.117 - 22 D CB 42.019 - 22 D C 175.853 - 23 I N 120.335 - 23 I HN 7.811 - 23 I CA 60.413 - 23 I HA 4.484 - 23 I CB 37.319 - 23 I C 173.877 - 24 D N 124.736 - 24 D HN 8.476 - 24 D CA 51.500 - 24 D HA 5.462 - 24 D CB 43.526 - 24 D C 178.358 - 25 A N 122.760 - 25 A HN 9.651 - 25 A CA 54.946 - 25 A HA 3.890 - 25 A CB 18.335 - 25 A C 179.444 - 26 Y N 116.131 - 26 Y HN 7.983 - 26 Y CA 59.952 - 26 Y HA 4.433 - 26 Y CB 37.822 - 26 Y C 177.509 - 27 N N 115.727 - 27 N HN 8.276 - 27 N CA 53.179 - 27 N HA 5.093 - 27 N CB 39.725 - 27 N C 177.786 - 28 S N 116.905 - 28 S HN 8.257 - 28 S CA 63.876 - 28 S HA 4.253 - 28 S CB 62.595 - 28 S C 176.246 - 29 S N 117.884 - 29 S HN 8.482 - 29 S CA 62.022 - 29 S HA 4.012 - 29 S CB 63.297 - 29 S C 176.582 - 30 E N 122.902 - 30 E HN 7.984 - 30 E CA 58.957 - 30 E HA 4.257 - 30 E CB 28.963 - 30 E C 178.477 - 31 L N 119.680 - 31 L HN 7.886 - 31 L CA 58.254 - 31 L HA 3.955 - 31 L CB 41.548 - 31 L C 177.707 - 32 K N 117.438 - 32 K HN 8.322 - 32 K CA 60.113 - 32 K HA 3.705 - 32 K CB 32.034 - 32 K C 177.766 - 33 E N 117.527 - 33 E HN 8.008 - 33 E CA 59.109 - 33 E HA 4.114 - 33 E CB 29.197 - 33 E C 179.207 - 34 Q N 116.775 - 34 Q HN 8.390 - 34 Q CA 59.125 - 34 Q HA 4.175 - 34 Q CB 28.687 - 34 Q C 180.293 - 35 L N 118.789 - 35 L HN 8.594 - 35 L CA 57.166 - 35 L HA 4.339 - 35 L CB 40.574 - 35 L C 178.694 - 36 R N 120.698 - 36 R HN 8.709 - 36 R CA 60.484 - 36 R HA 3.954 - 36 R CB 29.609 - 36 R C 179.424 - 37 N N 117.558 - 37 N HN 7.975 - 37 N CA 56.147 - 37 N HA 4.473 - 37 N CB 38.121 - 37 N C 177.509 - 38 F N 121.195 - 38 F HN 8.130 - 38 F CA 61.515 - 38 F HA 4.342 - 38 F CB 39.337 - 38 F C 177.470 - 39 I N 119.388 - 39 I HN 8.930 - 39 I CA 65.664 - 39 I HA 3.297 - 39 I CB 37.648 - 39 I C 175.989 - 40 S N 110.330 - 40 S HN 7.473 - 40 S CA 60.349 - 40 S HA 4.272 - 40 S CB 63.788 - 40 S C 174.686 - 41 T N 110.749 - 41 T HN 7.476 - 41 T CA 62.578 - 41 T HA 4.455 - 41 T CB 70.709 - 41 T C 175.239 - 42 T N 117.634 - 42 T HN 7.635 - 42 T CA 61.849 - 42 T HA 4.287 - 42 T CB 67.668 - 42 T C 173.838 - 43 S N 122.258 - 43 S HN 8.773 - 43 S CA 58.447 - 43 S HA 4.552 - 43 S CB 63.677 - 43 S C 175.752 - 44 K N 122.221 - 44 K HN 8.304 - 44 K CA 54.438 - 44 K HA 4.307 - 44 K CB 31.565 - 44 K C 176.779 - 45 K N 120.094 - 45 K HN 8.482 - 45 K CA 57.165 - 45 K HA 4.350 - 45 K CB 33.509 - 45 K C 175.279 - 46 K N 117.363 - 46 K HN 7.397 - 46 K CA 55.143 - 46 K HA 4.976 - 46 K CB 35.037 - 46 K C 173.778 - 47 I N 125.902 - 47 I HN 9.022 - 47 I CA 59.648 - 47 I HA 4.852 - 47 I CB 39.442 - 47 I C 173.226 - 48 V N 126.983 - 48 V HN 9.136 - 48 V CA 60.136 - 48 V HA 4.645 - 48 V CB 33.665 - 48 V C 174.055 - 49 L N 129.064 - 49 L HN 9.205 - 49 L CA 53.214 - 49 L HA 4.970 - 49 L CB 42.336 - 49 L C 174.114 - 50 D N 125.657 - 50 D HN 8.861 - 50 D CA 52.945 - 50 D HA 4.560 - 50 D CB 41.183 - 50 D C 177.430 - 51 L N 126.701 - 51 L HN 8.472 - 51 L CA 54.067 - 51 L HA 4.673 - 51 L CB 40.368 - 51 L C 178.102 - 52 S N 119.990 - 52 S HN 8.938 - 52 S CA 62.983 - 52 S HA 4.433 - 52 S CB 63.232 - 52 S C 176.345 - 53 S N 114.639 - 53 S HN 9.050 - 53 S CA 57.664 - 53 S HA 4.836 - 53 S CB 63.148 - 53 S C 174.410 - 54 V N 123.995 - 54 V HN 7.799 - 54 V CA 62.309 - 54 V HA 4.364 - 54 V CB 32.115 - 54 V C 175.298 - 55 S N 121.245 - 55 S HN 8.787 - 55 S CA 58.961 - 55 S HA 4.633 - 55 S CB 64.335 - 55 S C 173.838 - 56 Y N 122.470 - 56 Y HN 7.836 - 56 Y CA 57.884 - 56 Y HA 4.648 - 56 Y CB 41.364 - 56 Y C 172.022 - 57 M N 124.481 - 57 M HN 6.944 - 57 M CA 54.017 - 57 M HA 4.983 - 57 M CB 37.820 - 57 M C 173.344 - 58 D N 121.928 - 58 D HN 7.509 - 58 D CA 51.450 - 58 D HA 4.781 - 58 D CB 42.618 - 58 D C 176.700 - 59 S N 113.049 - 59 S HN 8.486 - 59 S CA 62.019 - 59 S HA 4.011 - 59 S CB 62.034 - 59 S C 176.601 - 60 A N 126.648 - 60 A HN 7.937 - 60 A CA 54.707 - 60 A HA 4.236 - 60 A CB 17.533 - 60 A C 181.438 - 61 G N 110.784 - 61 G HN 8.905 - 61 G CA 47.479 - 61 G HA2 3.608 - 61 G HA3 3.704 - 61 G C 175.002 - 62 L N 121.920 - 62 L HN 8.315 - 62 L CA 58.058 - 62 L HA 4.074 - 62 L CB 41.813 - 62 L C 179.049 - 63 G N 104.163 - 63 G HN 8.236 - 63 G CA 46.981 - 63 G HA2 4.104 - 63 G HA3 3.777 - 63 G C 176.759 - 64 T N 119.156 - 64 T HN 7.976 - 64 T CA 67.516 - 64 T HA 3.961 - 64 T CB 67.882 - 64 T C 175.496 - 65 L N 120.645 - 65 L HN 7.922 - 65 L CA 58.463 - 65 L HA 4.065 - 65 L CB 41.378 - 65 L C 178.477 - 66 V N 117.791 - 66 V HN 7.831 - 66 V CA 66.769 - 66 V HA 3.743 - 66 V CB 31.542 - 66 V C 177.786 - 67 V N 119.369 - 67 V HN 7.668 - 67 V CA 66.524 - 67 V HA 3.732 - 67 V CB 31.375 - 67 V C 178.141 - 68 I N 120.858 - 68 I HN 8.184 - 68 I CA 63.110 - 68 I HA 3.753 - 68 I CB 35.943 - 68 I C 176.976 - 69 L N 121.973 - 69 L HN 8.001 - 69 L CA 58.459 - 69 L HA 3.724 - 69 L CB 41.282 - 69 L C 178.220 - 70 K N 118.204 - 70 K HN 7.573 - 70 K CA 59.685 - 70 K HA 3.952 - 70 K CB 30.670 - 70 K C 178.437 - 71 D N 119.684 - 71 D HN 8.150 - 71 D CA 57.017 - 71 D HA 4.462 - 71 D CB 39.835 - 71 D C 178.990 - 72 A N 123.421 - 72 A HN 8.969 - 72 A CA 55.870 - 72 A HA 3.898 - 72 A CB 17.313 - 72 A C 177.213 - 73 K N 118.640 - 73 K HN 8.364 - 73 K CA 59.541 - 73 K HA 4.273 - 73 K CB 31.953 - 73 K C 174.963 - 74 I N 120.095 - 74 I HN 8.390 - 74 I CA 64.160 - 74 I HA 4.045 - 74 I CB 37.652 - 74 I C 176.996 - 75 N N 116.863 - 75 N HN 7.421 - 75 N CA 53.917 - 75 N HA 4.843 - 75 N CB 40.193 - 75 N C 174.459 - 76 G N 108.089 - 76 G HN 7.996 - 76 G CA 46.809 - 76 G HA2 4.099 - 76 G HA3 3.994 - 76 G C 174.647 - 77 K N 117.725 - 77 K HN 8.383 - 77 K CA 53.299 - 77 K HA 4.978 - 77 K CB 34.333 - 77 K C 176.068 - 78 E N 121.528 - 78 E HN 8.625 - 78 E CA 55.406 - 78 E HA 4.611 - 78 E CB 31.562 - 78 E C 174.292 - 79 F N 126.907 - 79 F HN 8.552 - 79 F CA 56.490 - 79 F HA 5.705 - 79 F CB 42.038 - 79 F C 173.857 - 80 I N 130.116 - 80 I HN 8.742 - 80 I CA 60.185 - 80 I HA 4.541 - 80 I CB 43.085 - 80 I C 173.739 - 81 L N 123.589 - 81 L HN 8.547 - 81 L CA 53.009 - 81 L HA 4.784 - 81 L CB 43.700 - 81 L C 175.338 - 82 S N 114.166 - 82 S HN 8.500 - 82 S CA 56.497 - 82 S HA 5.467 - 82 S CB 67.280 - 82 S C 173.601 - 83 S N 115.283 - 83 S HN 7.473 - 83 S CA 57.680 - 83 S HA 4.092 - 83 S CB 61.015 - 83 S C 173.541 - 84 L N 118.666 - 84 L HN 8.234 - 84 L CA 55.811 - 84 L HA 3.930 - 84 L CB 41.807 - 84 L C 179.128 - 85 K N 123.305 - 85 K HN 9.440 - 85 K CA 56.077 - 85 K HA 4.446 - 85 K CB 33.440 - 85 K C 178.496 - 86 E N 123.767 - 86 E HN 8.974 - 86 E CA 59.668 - 86 E HA 4.124 - 86 E CB 29.002 - 86 E C 178.102 - 87 S N 111.346 - 87 S HN 8.368 - 87 S CA 60.803 - 87 S HA 4.144 - 87 S CB 61.976 - 87 S C 176.285 - 88 I N 121.612 - 88 I HN 7.157 - 88 I CA 61.307 - 88 I HA 4.102 - 88 I CB 35.972 - 88 I C 177.766 - 89 S N 116.561 - 89 S HN 8.487 - 89 S CA 62.153 - 89 S HA 3.912 - 89 S CB 62.947 - 89 S C 179.197 - 90 R N 118.707 - 90 R HN 8.384 - 90 R CA 59.683 - 90 R HA 4.063 - 90 R CB 29.858 - 90 R C 178.457 - 91 I N 118.216 - 91 I HN 7.278 - 91 I CA 64.482 - 91 I HA 3.926 - 91 I CB 37.999 - 91 I C 178.931 - 92 L N 121.539 - 92 L HN 7.870 - 92 L CA 58.414 - 92 L HA 3.917 - 92 L CB 40.681 - 92 L C 178.082 - 93 K N 118.163 - 93 K HN 8.008 - 93 K CA 59.091 - 93 K HA 4.204 - 93 K CB 32.356 - 93 K C 180.628 - 94 L N 120.868 - 94 L HN 8.426 - 94 L CA 57.881 - 94 L HA 4.075 - 94 L CB 42.539 - 94 L C 178.575 - 95 T N 104.636 - 95 T HN 7.466 - 95 T CA 61.769 - 95 T HA 4.163 - 95 T CB 70.547 - 95 T C 178.258 - 96 H N 112.176 - 96 H HN 7.482 - 96 H CA 56.934 - 96 H HA 4.669 - 96 H CB 25.565 - 96 H C 180.589 - 97 L N 120.355 - 97 L HN 8.369 - 97 L CA 56.141 - 97 L HA 4.444 - 97 L CB 42.284 - 97 L C 177.904 - 98 D N 119.450 - 98 D HN 8.785 - 98 D CA 56.018 - 98 D HA 4.254 - 98 D CB 38.394 - 98 D C 176.108 - 99 K N 115.188 - 99 K HN 7.404 - 99 K CA 56.350 - 99 K HA 4.406 - 99 K CB 32.340 - 99 K C 177.373 - 100 I N 115.131 - 100 I HN 7.466 - 100 I CA 61.095 - 100 I HA 4.313 - 100 I CB 38.427 - 100 I C 175.595 - 101 F N 117.702 - 101 F HN 7.394 - 101 F CA 57.529 - 101 F HA 4.844 - 101 F CB 41.356 - 101 F C 175.200 - 102 K N 123.382 - 102 K HN 9.140 - 102 K CA 56.193 - 102 K HA 4.552 - 102 K CB 32.559 - 102 K C 174.864 - 103 I N 127.329 - 103 I HN 8.321 - 103 I CA 59.456 - 103 I HA 5.426 - 103 I CB 41.218 - 103 I C 176.937 - 104 T N 117.159 - 104 T HN 9.085 - 104 T CA 59.291 - 104 T HA 4.927 - 104 T CB 70.886 - 104 T C 175.437 - 105 D N 122.561 - 105 D HN 8.934 - 105 D CA 57.052 - 105 D HA 4.648 - 105 D CB 40.817 - 105 D C 176.680 - 106 T N 106.211 - 106 T HN 7.553 - 106 T CA 58.740 - 106 T HA 4.821 - 106 T CB 72.036 - 106 T C 175.970 - 107 V N 121.266 - 107 V HN 8.734 - 107 V CA 64.515 - 107 V HA 3.733 - 107 V CB 31.546 - 107 V C 178.102 - 108 E N 119.573 - 108 E HN 8.572 - 108 E CA 59.061 - 108 E HA 4.054 - 108 E CB 28.659 - 108 E C 177.272 - 109 E N 115.984 - 109 E HN 7.210 - 109 E CA 56.022 - 109 E HA 4.243 - 109 E CB 30.567 - 109 E C 175.555 - -S2 -6 0.833220945497 L -7 0.834788990766 D -8 0.838221834486 I -9 0.834879244336 V -10 0.834085344658 E -11 0.826367263255 Q -12 0.834346058479 D -13 0.84504201995 D -14 0.87399732064 K -15 0.889160805342 A -16 0.885841947334 I -17 0.863181194591 V -18 0.836249491684 R -19 0.831470554484 V -20 0.829266727188 Q -21 0.836999525048 G -22 0.841912821252 D -23 0.859649348986 I -24 0.872462544899 D -25 0.865599250316 A -26 0.85345619134 Y -27 0.851804905879 N -28 0.863570588802 S -29 0.867830925069 S -30 0.867219234353 E -31 0.869908094784 L -32 0.8835589785 K -33 0.886964775998 E -34 0.887085066493 Q -35 0.878272654943 L -36 0.880049492344 R -37 0.88047298181 N -38 0.87975464022 F -39 0.863748832732 I -40 0.807098182982 S -41 0.728430227201 T -42 0.682230367412 T -43 0.658322839841 S -44 0.708150563588 K -45 0.767687095529 K -46 0.862086301914 K -47 0.89717324825 I -48 0.901059757531 V -49 0.882809096239 L -50 0.857651217413 D -51 0.837167127769 L -52 0.818083380591 S -53 0.76661745448 S -54 0.742015173729 V -55 0.755400105462 S -56 0.814678266938 Y -57 0.864089744127 M -58 0.866557041023 D -59 0.86578871411 S -60 0.848843839532 A -61 0.839323272215 G -62 0.841103179317 L -63 0.857797600634 G -64 0.882661717754 T -65 0.88988175953 L -66 0.888473495038 V -67 0.881108327635 V -68 0.875872286393 I -69 0.884052443636 L -70 0.89027885298 K -71 0.890497913016 D -72 0.860973414211 A -73 0.828926615453 K -74 0.789377446598 I -75 0.7847907474 N -76 0.776995515041 G -77 0.815881239479 K -78 0.840647955988 E -79 0.886664337633 F -80 0.89379856998 I -81 0.893754955079 L -82 0.878907647418 S -83 0.847667528246 S -84 0.833769987175 L -85 0.830899075639 K -86 0.844480447609 E -87 0.857178742068 S -88 0.867029787869 I -89 0.886908641572 S -90 0.889511922186 R -91 0.89143410336 I -92 0.878274649479 L -93 0.870568025015 K -94 0.869994518465 L -95 0.868942745993 T -96 0.869718460073 H -97 0.833671766295 L -98 0.813326037484 D -99 0.783435980283 K -100 0.778141549671 I -101 0.794707658007 F -102 0.82848756854 K -103 0.871934650719 I -104 0.880637056385 T -105 0.881902929736 D -106 0.87715762361 T -107 0.854649278214 V -108 0.830097703419 E -109 0.809643636113 E - -pH -4.80 diff --git a/train_model/shifts/5935.tab b/train_model/shifts/5935.tab deleted file mode 100644 index 4925b75..0000000 --- a/train_model/shifts/5935.tab +++ /dev/null @@ -1,866 +0,0 @@ -REMARK SHIFT outlier: 142 C C, SPARTA prediction error 10.252 ppm -REMARK SHIFT outlier: 146 V CA, SPARTA prediction error -9.7578 ppm -REMARK SHIFT outlier: 84 C CB, SPARTA prediction error 15.0546 ppm - -DATA SEQUENCE MRSIYLcRHG ESELNLRGRI GGDSGLSARG KQYAYALANF IRSQGISSLK -DATA SEQUENCE VWTSHMKRTI QTAEALGVPY EQWKALNEID AGVcEEMTYE EIQEHYPEEF -DATA SEQUENCE ALRDQDKYRY RYPKGESYED LVQRLEPVIM ELERQENVLV ICHQAVMRCL -DATA SEQUENCE LAYFLDKSSD ELPYLKCPLH TVLKLTPVAY GCRVESIYLN VEAVNTHRDK -DATA SEQUENCE PENVDITREA EEALDTVPAH Y - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 S N 114.229 - 3 S HN 8.215 - 3 S CA 58.126 - 3 S CB 66.082 - 3 S C 171.241 - 4 I N 121.294 - 4 I HN 8.326 - 4 I CA 58.894 - 4 I CB 40.070 - 4 I C 174.005 - 5 Y N 125.148 - 5 Y HN 9.519 - 5 Y CA 55.921 - 5 Y CB 40.323 - 5 Y C 174.340 - 6 L N 122.294 - 6 L HN 9.451 - 6 L CA 52.747 - 6 L CB 45.364 - 7 c CA 61.136 - 7 c C 177.528 - 8 R N 119.519 - 8 R HN 8.260 - 8 R CA 55.199 - 8 R CB 33.127 - 8 R C 177.584 - 10 G N 106.721 - 10 G HN 8.304 - 10 G CA 46.600 - 11 E CA 58.873 - 11 E CB 32.148 - 11 E C 173.927 - 12 S N 123.864 - 12 S HN 9.643 - 12 S CA 56.493 - 12 S CB 66.740 - 12 S C 175.449 - 13 E N 119.367 - 13 E HN 8.800 - 13 E CA 59.567 - 13 E CB 29.486 - 13 E C 179.817 - 14 L N 120.096 - 14 L HN 8.132 - 14 L CA 56.845 - 14 L CB 40.497 - 15 N CA 54.992 - 16 L N 125.866 - 16 L HN 7.791 - 16 L CA 57.602 - 16 L CB 37.486 - 16 L C 178.009 - 17 R N 114.850 - 17 R HN 7.038 - 17 R CA 55.141 - 17 R CB 30.532 - 17 R C 175.837 - 18 G N 109.090 - 18 G HN 7.940 - 18 G CA 46.096 - 18 G C 173.893 - 19 R N 116.798 - 19 R HN 7.653 - 19 R CA 54.950 - 19 R CB 31.980 - 19 R C 176.681 - 20 I CA 61.151 - 20 I C 176.370 - 21 G N 109.612 - 21 G HN 8.872 - 21 G CA 46.175 - 21 G C 176.188 - 22 G N 110.375 - 22 G HN 9.802 - 22 G CA 44.276 - 22 G C 173.139 - 23 D N 119.367 - 23 D HN 9.175 - 23 D CA 52.491 - 23 D CB 39.580 - 24 S CA 57.830 - 24 S CB 66.519 - 24 S C 175.358 - 25 G N 106.773 - 25 G HN 8.835 - 25 G CA 42.975 - 25 G C 173.006 - 26 L N 114.871 - 26 L HN 8.125 - 26 L CA 55.133 - 26 L CB 42.414 - 26 L C 179.141 - 27 S N 118.594 - 27 S HN 9.701 - 27 S CA 56.637 - 27 S CB 66.254 - 28 A CA 54.619 - 29 R N 119.688 - 29 R HN 8.116 - 29 R CA 58.235 - 29 R CB 30.365 - 29 R C 175.911 - 30 G N 109.614 - 30 G HN 8.533 - 30 G CA 43.783 - 30 G C 173.453 - 31 K CA 60.193 - 31 K C 174.163 - 32 Q N 127.017 - 32 Q HN 8.646 - 32 Q CA 58.867 - 32 Q CB 32.736 - 32 Q C 180.203 - 33 Y N 120.750 - 33 Y HN 8.607 - 33 Y CA 60.417 - 33 Y CB 36.073 - 34 A N 123.927 - 34 A HN 7.938 - 34 A CA 55.141 - 34 A CB 17.381 - 34 A C 179.213 - 35 Y N 116.065 - 35 Y HN 7.438 - 35 Y CA 60.857 - 35 Y CB 37.164 - 35 Y C 178.779 - 36 A N 124.299 - 36 A HN 7.913 - 36 A CA 54.649 - 36 A CB 17.698 - 36 A C 179.291 - 37 L CA 57.046 - 37 L C 177.719 - 38 A N 121.882 - 38 A HN 7.665 - 38 A CA 55.165 - 38 A CB 17.625 - 38 A C 179.797 - 39 N N 115.948 - 39 N HN 7.578 - 39 N CA 56.110 - 39 N CB 37.767 - 39 N C 177.611 - 40 F N 122.571 - 40 F HN 8.417 - 40 F CA 61.135 - 40 F CB 38.694 - 40 F C 178.180 - 41 I N 119.981 - 41 I HN 8.818 - 41 I CA 62.163 - 41 I CB 35.194 - 42 R N 124.617 - 42 R HN 8.225 - 42 R CA 59.628 - 42 R CB 29.247 - 42 R C 179.033 - 43 S N 114.229 - 43 S HN 7.731 - 43 S CA 60.444 - 43 S CB 63.098 - 43 S C 175.226 - 44 Q N 118.083 - 44 Q HN 7.309 - 44 Q CA 55.630 - 44 Q CB 28.696 - 44 Q C 176.938 - 45 G N 107.163 - 45 G HN 7.399 - 45 G CA 47.291 - 45 G C 174.475 - 46 I N 120.652 - 46 I HN 8.377 - 46 I CA 60.672 - 46 I CB 37.847 - 46 I C 176.592 - 47 S N 122.701 - 47 S HN 8.557 - 47 S CA 59.666 - 47 S CB 63.054 - 47 S C 174.490 - 48 S N 116.281 - 48 S HN 8.227 - 48 S CA 57.357 - 48 S CB 62.328 - 48 S C 173.267 - 49 L N 123.543 - 49 L HN 7.884 - 49 L CA 55.002 - 49 L CB 42.942 - 49 L C 176.251 - 50 K N 126.089 - 50 K HN 7.802 - 50 K CA 54.170 - 50 K CB 33.595 - 50 K C 174.830 - 51 V N 121.937 - 51 V HN 8.773 - 51 V CA 61.347 - 51 V CB 32.787 - 51 V C 174.492 - 52 W N 129.512 - 52 W HN 9.531 - 52 W CA 52.747 - 52 W CB 33.324 - 52 W C 174.954 - 53 T N 111.895 - 53 T HN 9.337 - 53 T CA 60.268 - 53 T CB 70.046 - 53 T C 174.995 - 54 S N 114.893 - 54 S HN 7.592 - 54 S CA 56.568 - 54 S CB 64.290 - 54 S C 173.743 - 55 H N 114.330 - 55 H HN 8.571 - 55 H CA 56.588 - 55 H CB 31.037 - 55 H C 176.030 - 56 M CA 55.307 - 56 M C 178.477 - 57 K N 114.696 - 57 K HN 7.251 - 57 K CA 60.676 - 57 K CB 30.874 - 57 K C 175.376 - 58 R N 111.692 - 58 R HN 7.000 - 58 R CA 56.781 - 58 R CB 31.694 - 59 T CA 64.748 - 59 T C 175.698 - 60 I N 128.935 - 60 I HN 7.332 - 60 I CA 66.127 - 60 I CB 38.106 - 60 I C 177.529 - 61 Q N 115.282 - 61 Q HN 9.181 - 61 Q CA 58.493 - 61 Q CB 28.518 - 61 Q C 179.373 - 62 T N 112.205 - 62 T HN 6.852 - 62 T CA 66.128 - 62 T CB 68.495 - 62 T C 173.730 - 63 A N 121.878 - 63 A HN 7.728 - 63 A CA 54.065 - 63 A CB 17.359 - 63 A C 181.025 - 64 E N 119.367 - 64 E HN 8.533 - 64 E CA 58.936 - 64 E CB 29.361 - 64 E C 177.592 - 65 A N 117.440 - 65 A HN 6.717 - 65 A CA 53.250 - 65 A CB 18.665 - 65 A C 178.075 - 66 L N 116.798 - 66 L HN 7.933 - 66 L CA 56.806 - 66 L CB 41.451 - 66 L C 177.687 - 68 V N 112.302 - 68 V HN 7.151 - 68 V CA 57.935 - 68 V CB 32.451 - 68 V C 173.502 - 70 Y CA 54.504 - 70 Y CB 41.290 - 70 Y C 174.896 - 71 E N 119.463 - 71 E HN 7.939 - 71 E CA 53.672 - 71 E CB 33.426 - 72 Q CA 54.472 - 72 Q CB 29.827 - 72 Q C 176.744 - 73 W N 123.864 - 73 W HN 9.351 - 73 W CA 55.308 - 73 W CB 29.681 - 73 W C 176.540 - 74 K N 129.002 - 74 K HN 8.809 - 74 K CA 58.884 - 74 K CB 31.001 - 74 K C 179.324 - 75 A N 119.367 - 75 A HN 8.777 - 75 A CA 54.217 - 75 A CB 18.683 - 75 A C 176.687 - 76 L N 109.090 - 76 L HN 6.934 - 76 L CA 54.174 - 76 L CB 41.955 - 76 L C 176.659 - 77 N N 117.588 - 77 N HN 7.582 - 77 N CA 54.025 - 77 N CB 37.800 - 77 N C 175.398 - 78 E N 119.340 - 78 E HN 5.719 - 78 E CA 53.174 - 78 E CB 27.598 - 78 E C 174.202 - 79 I N 124.786 - 79 I HN 8.335 - 79 I CA 61.829 - 79 I CB 39.035 - 79 I C 174.938 - 80 D N 128.038 - 80 D HN 7.913 - 80 D CA 55.989 - 80 D CB 37.703 - 80 D C 180.909 - 81 A CA 50.954 - 81 A C 177.436 - 82 G N 110.441 - 82 G HN 9.122 - 82 G CA 46.088 - 82 G C 178.357 - 83 V N 120.886 - 83 V HN 8.352 - 83 V CA 63.275 - 83 V CB 31.665 - 83 V C 174.700 - 84 c N 116.156 - 84 c HN 7.678 - 84 c CA 55.108 - 84 c C 174.066 - 84 c CB 41.142 - 85 E N 121.294 - 85 E HN 9.315 - 85 E CA 54.425 - 85 E CB 32.533 - 85 E C 174.755 - 86 E N 122.150 - 86 E HN 8.534 - 86 E CA 54.344 - 86 E CB 29.789 - 86 E C 176.823 - 87 M CA 54.414 - 87 M C 178.203 - 88 T N 120.304 - 88 T HN 7.164 - 88 T CA 57.101 - 88 T C 178.708 - 91 E CA 56.041 - 91 E CB 30.093 - 91 E C 179.377 - 92 I N 121.888 - 92 I HN 8.399 - 92 I CA 66.897 - 92 I C 177.544 - 93 Q N 118.107 - 93 Q HN 7.864 - 93 Q CA 57.101 - 93 Q C 176.753 - 94 E CA 61.748 - 94 E CB 33.712 - 94 E C 173.330 - 95 H N 121.409 - 95 H HN 7.893 - 95 H CA 59.036 - 95 H CB 33.947 - 95 H C 174.615 - 97 P CA 63.870 - 97 P CB 29.310 - 97 P C 177.463 - 113 P CA 62.224 - 113 P CB 36.501 - 113 P C 179.223 - 114 K N 120.730 - 114 K HN 7.815 - 114 K CA 59.564 - 114 K CB 29.413 - 114 K C 178.966 - 115 G N 111.368 - 115 G HN 8.679 - 115 G CA 48.634 - 115 G C 176.754 - 116 E N 121.678 - 116 E HN 8.362 - 116 E CA 59.919 - 117 S CA 60.832 - 117 S C 179.564 - 118 Y N 120.780 - 118 Y HN 7.970 - 118 Y CA 58.350 - 118 Y C 178.979 - 119 E N 118.107 - 119 E HN 7.361 - 119 E CA 58.421 - 119 E C 180.064 - 120 D N 123.221 - 120 D HN 9.043 - 120 D CA 57.049 - 120 D C 179.373 - 121 L N 125.231 - 121 L HN 7.977 - 121 L CA 57.568 - 121 L CB 41.123 - 121 L C 177.536 - 122 V N 119.367 - 122 V HN 8.640 - 122 V CA 67.346 - 122 V CB 31.503 - 122 V C 179.350 - 123 Q N 116.156 - 123 Q HN 7.266 - 123 Q CA 58.752 - 123 Q CB 27.827 - 123 Q C 179.522 - 124 R CA 57.546 - 124 R CB 29.385 - 124 R C 176.941 - 125 L N 116.435 - 125 L HN 7.930 - 125 L CA 54.769 - 125 L CB 41.948 - 125 L C 177.943 - 126 E N 122.579 - 126 E HN 7.433 - 126 E CA 61.986 - 126 E CB 26.852 - 126 E C 175.039 - 127 P CA 65.717 - 127 P CB 31.098 - 127 P C 179.808 - 128 V N 117.440 - 128 V HN 7.010 - 128 V CA 64.638 - 128 V CB 30.502 - 128 V C 177.553 - 129 I N 120.780 - 129 I HN 7.811 - 129 I CA 65.258 - 129 I CB 36.425 - 129 I C 177.592 - 130 M N 115.513 - 130 M HN 7.807 - 130 M CA 58.494 - 130 M CB 31.970 - 130 M C 179.018 - 131 E CA 58.434 - 131 E CB 29.630 - 132 L N 123.221 - 132 L HN 9.041 - 132 L CA 58.330 - 132 L CB 41.611 - 132 L C 179.275 - 133 E N 114.229 - 133 E HN 7.848 - 133 E CA 58.504 - 133 E CB 29.290 - 133 E C 177.322 - 137 N N 116.156 - 137 N HN 8.048 - 137 N CA 53.150 - 137 N CB 41.043 - 137 N C 174.430 - 138 V N 122.258 - 138 V HN 7.743 - 138 V CA 59.597 - 138 V CB 35.167 - 138 V C 172.075 - 139 L N 129.644 - 139 L HN 9.061 - 139 L CA 53.012 - 139 L CB 43.572 - 139 L C 172.921 - 140 V N 127.711 - 140 V HN 9.233 - 140 V CA 61.010 - 140 V CB 31.991 - 140 V C 174.245 - 141 I N 123.299 - 141 I HN 7.760 - 141 I CA 63.291 - 141 I C 175.736 - 142 C N 130.287 - 142 C HN 7.910 - 142 C CA 53.577 - 143 H CA 57.978 - 143 H CB 31.253 - 143 H C 173.349 - 144 Q N 118.409 - 144 Q HN 6.944 - 144 Q CA 58.997 - 144 Q CB 30.783 - 144 Q C 176.751 - 145 A N 115.047 - 145 A HN 8.348 - 145 A CA 58.861 - 145 A CB 26.257 - 145 A C 175.104 - 146 V N 118.403 - 146 V HN 7.555 - 146 V CB 33.883 - 146 V C 176.566 - 147 M N 115.820 - 147 M HN 7.355 - 147 M CA 58.382 - 147 M CB 29.271 - 147 M C 178.177 - 148 R N 118.261 - 148 R HN 7.304 - 148 R CA 61.572 - 148 R C 176.733 - 149 C N 125.378 - 149 C HN 7.930 - 149 C CA 57.501 - 149 C CB 30.433 - 150 L CA 55.109 - 150 L CB 42.231 - 150 L C 179.587 - 151 L N 125.757 - 151 L HN 7.806 - 151 L CA 55.815 - 151 L CB 41.881 - 151 L C 180.849 - 152 A CA 52.027 - 152 A CB 18.694 - 152 A C 177.538 - 153 Y N 121.475 - 153 Y HN 8.146 - 153 Y CA 54.937 - 153 Y CB 41.586 - 153 Y C 177.193 - 154 F CA 61.712 - 154 F CB 39.064 - 154 F C 173.329 - 155 L N 131.027 - 155 L HN 9.083 - 155 L CA 54.004 - 155 L CB 41.062 - 155 L C 175.650 - 156 D N 119.673 - 156 D HN 7.433 - 156 D CA 55.185 - 156 D CB 38.836 - 156 D C 175.643 - 157 K N 115.513 - 157 K HN 8.277 - 157 K CA 53.054 - 157 K CB 32.081 - 157 K C 176.570 - 158 S N 118.083 - 158 S HN 8.945 - 158 S CA 57.596 - 158 S CB 64.854 - 158 S C 175.600 - 159 S N 117.440 - 159 S HN 8.649 - 159 S CA 61.199 - 159 S CB 64.760 - 159 S C 175.628 - 160 D CA 55.808 - 160 D C 175.164 - 161 E N 127.075 - 161 E HN 7.949 - 161 E CA 57.991 - 161 E C 181.117 - 163 P CA 64.866 - 163 P CB 29.443 - 163 P C 173.776 - 164 Y N 113.247 - 164 Y HN 7.633 - 164 Y CA 57.173 - 164 Y CB 39.263 - 164 Y C 175.909 - 165 L N 119.975 - 165 L HN 7.105 - 165 L CA 55.788 - 165 L CB 40.695 - 165 L C 177.180 - 166 K N 123.221 - 166 K HN 8.653 - 166 K CA 57.050 - 166 K CB 31.708 - 166 K C 176.033 - 167 C N 123.525 - 167 C HN 9.089 - 167 C CA 55.450 - 167 C CB 31.728 - 170 H CA 54.496 - 170 H C 172.158 - 171 T N 113.336 - 171 T HN 7.338 - 171 T CA 61.439 - 171 T CB 71.753 - 171 T C 173.657 - 172 V N 128.488 - 172 V HN 9.290 - 172 V CA 60.566 - 172 V CB 33.144 - 172 V C 173.545 - 173 L CA 52.747 - 173 L CB 42.041 - 173 L C 174.661 - 174 K N 124.711 - 174 K HN 9.120 - 174 K CA 54.540 - 174 K CB 34.741 - 174 K C 174.947 - 175 L N 131.824 - 175 L HN 9.561 - 175 L CA 53.484 - 175 L CB 42.441 - 175 L C 176.087 - 176 T N 116.474 - 176 T HN 8.492 - 176 T CA 58.424 - 176 T CB 70.580 - 176 T C 176.088 - 177 P CA 63.504 - 177 P CB 31.756 - 177 P C 176.071 - 178 V N 118.725 - 178 V HN 8.189 - 178 V CA 59.691 - 178 V CB 34.250 - 178 V C 176.063 - 179 A N 122.911 - 179 A HN 8.301 - 179 A CA 55.082 - 179 A CB 18.579 - 179 A C 178.213 - 180 Y N 112.918 - 180 Y HN 7.442 - 180 Y CA 56.783 - 180 Y CB 36.827 - 180 Y C 175.022 - 181 G N 109.614 - 181 G HN 7.549 - 181 G CA 45.631 - 181 G C 172.219 - 182 C N 121.405 - 182 C HN 8.437 - 182 C CA 58.697 - 182 C CB 29.481 - 182 C C 173.079 - 183 R N 127.075 - 183 R HN 8.487 - 183 R CA 55.308 - 183 R CB 30.850 - 183 R C 175.251 - 184 V N 122.518 - 184 V HN 8.509 - 184 V CA 60.574 - 184 V CB 34.050 - 184 V C 174.702 - 185 E N 127.992 - 185 E HN 8.661 - 185 E CA 54.492 - 185 E CB 32.777 - 185 E C 174.277 - 186 S N 118.725 - 186 S HN 8.665 - 186 S CA 57.027 - 186 S CB 63.495 - 186 S C 174.214 - 187 I N 128.808 - 187 I HN 9.392 - 187 I CA 61.000 - 187 I CB 38.270 - 187 I C 174.538 - 188 Y N 128.770 - 188 Y HN 8.899 - 188 Y CA 56.589 - 188 Y CB 39.312 - 189 L CA 52.159 - 189 L C 176.426 - 190 N N 127.685 - 190 N HN 7.753 - 190 N CA 56.366 - 190 N C 177.053 - -S2 -3 0.870826567225 S -4 0.880149510293 I -5 0.896106321617 Y -6 0.907418899765 L -7 0.901645843318 C -8 0.877200998574 R -10 0.871266641264 G -11 0.895154962864 E -12 0.902217659169 S -13 0.903917860764 E -14 0.891448305384 L -15 0.885083356008 N -16 0.861254100752 L -17 0.831689070117 R -18 0.774599024769 G -19 0.755289768294 R -20 0.756683091225 I -21 0.78588050654 G -22 0.794035469485 G -23 0.79111311717 D -24 0.789081943614 S -25 0.804866634724 G -26 0.8205325886 L -27 0.839147114829 S -28 0.826002258004 A -29 0.830231134707 R -30 0.848878541971 G -31 0.891674834635 K -32 0.917244491596 Q -33 0.918226462417 Y -34 0.907539833609 A -35 0.89329395122 Y -36 0.880591213416 A -37 0.879496613668 L -38 0.887613969288 A -39 0.896065583116 N -40 0.895988084291 F -41 0.887078109579 I -42 0.872611101287 R -43 0.844397334084 S -44 0.803273993268 Q -45 0.753014412418 G -46 0.720120166374 I -47 0.710011058504 S -48 0.741712624284 S -49 0.774075413469 L -50 0.831116908066 K -51 0.858178816724 V -52 0.887694190256 W -53 0.854874779944 T -54 0.836626587498 S -55 0.839368642167 H -56 0.87075399043 M -57 0.896753452152 K -58 0.898507061119 R -59 0.904667621547 T -60 0.910385079751 I -61 0.916899025759 Q -62 0.912344708338 T -63 0.89540471186 A -64 0.86292838249 E -65 0.828006404848 A -66 0.809507705174 L -68 0.85157074796 V -70 0.889970723283 Y -71 0.875631012859 E -72 0.86535676686 Q -73 0.862164125773 W -74 0.874843151838 K -75 0.862871084365 A -76 0.867734553604 L -77 0.857448890756 N -78 0.885345175219 E -79 0.882324164767 I -80 0.902002191577 D -81 0.877955734092 A -82 0.888224228878 G -83 0.885646296012 V -84 0.905775863019 C -85 0.874571251192 E -86 0.870489068319 E -87 0.876663812332 M -88 0.915919180854 T -91 0.890394086967 E -92 0.896297748627 I -93 0.904487944582 Q -94 0.924818315507 E -95 0.911320495542 H -97 0.811125345364 P -113 0.897255253402 P -114 0.910805937282 K -115 0.92538547614 G -116 0.931586598698 E -117 0.926172842253 S -118 0.921065588275 Y -119 0.918168408158 E -120 0.920045992344 D -121 0.916358992094 L -122 0.915311366594 V -123 0.90054957311 Q -124 0.896353546043 R -125 0.896153200465 L -126 0.913634712792 E -127 0.913449298318 P -128 0.909242157931 V -129 0.903142278845 I -130 0.904825338392 M -131 0.899163299587 E -132 0.889480318992 L -133 0.874799581577 E -137 0.83547962685 N -138 0.894090091789 V -139 0.904309703357 L -140 0.897108314856 V -141 0.88571487479 I -142 0.893698271267 C -143 0.910593089788 H -144 0.927156921436 Q -145 0.936977019543 A -146 0.933198698456 V -147 0.926459668786 M -148 0.907533125691 R -149 0.880246236248 C -150 0.838315168975 L -151 0.823574285328 L -152 0.829886726593 A -153 0.866324324733 Y -154 0.883169940173 F -155 0.883521794898 L -156 0.8590566821 D -157 0.839072726505 K -158 0.815037867654 S -159 0.831521577403 S -160 0.859484095453 D -161 0.906874207341 E -163 0.88295684181 P -164 0.817151974556 Y -165 0.780474821695 L -166 0.773193191917 K -167 0.813414516611 C -170 0.863959331175 H -171 0.86843316861 T -172 0.885473874872 V -173 0.892757574128 L -174 0.892038267683 K -175 0.870334747708 L -176 0.846790511664 T -177 0.811927897121 P -178 0.815902043524 V -179 0.824050576818 A -180 0.841297151865 Y -181 0.805318729725 G -182 0.785215724706 C -183 0.784213543553 R -184 0.811827626789 V -185 0.825306017079 E -186 0.816166894314 S -187 0.819947285591 I -188 0.836316967871 Y -189 0.868885862744 L -190 0.882280234869 N - -pH -7.00 diff --git a/train_model/shifts/5940.tab b/train_model/shifts/5940.tab deleted file mode 100644 index e3bd697..0000000 --- a/train_model/shifts/5940.tab +++ /dev/null @@ -1,772 +0,0 @@ -REMARK 52 S N 115.970 69.833 41.902 -REMARK 52 S HN 7.608 69.833 41.902 -REMARK 52 S CA 56.494 69.833 41.902 -REMARK 52 S HA 4.485 69.833 41.902 -REMARK 52 S CB 64.364 69.833 41.902 -REMARK 52 S C 174.322 69.833 41.902 - -DATA SEQUENCE MGILQPDPPA NITVTAVARN PRWLSVTWQD PHSWNSSFYR LRFELRYRAE -DATA SEQUENCE RSKTFTTWMV KDLQHHCVIH DAWSGLRHVV QLRAQEEFGQ GEWSEWSPEA -DATA SEQUENCE MGTPWTESRS PPAENEVSTP MQALTT - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 G CA 42.939 - 2 G HA2 3.882 - 2 G C 170.475 - 3 I N 119.992 - 3 I HN 8.535 - 3 I CA 61.303 - 3 I HA 4.294 - 3 I CB 39.004 - 3 I C 176.178 - 4 L N 125.896 - 4 L HN 8.517 - 4 L CA 55.182 - 4 L HA 4.435 - 4 L CB 42.065 - 4 L CG 27.021 - 4 L C 175.840 - 5 Q N 122.579 - 5 Q HN 8.117 - 5 Q CA 52.996 - 5 Q CB 29.822 - 6 P CA 63.489 - 6 P HA 4.506 - 6 P CB 32.008 - 6 P CG 27.253 - 7 D N 126.490 - 7 D HN 8.073 - 7 D CA 56.931 - 7 D CB 33.757 - 9 P CA 63.052 - 9 P HA 4.382 - 9 P CB 32.446 - 9 P CG 28.927 - 9 P C 172.645 - 10 A N 121.544 - 10 A HN 7.804 - 10 A CA 50.372 - 10 A HA 4.859 - 10 A CB 23.264 - 10 A C 176.386 - 11 N N 116.252 - 11 N HN 8.882 - 11 N CA 53.870 - 11 N HA 4.423 - 11 N CB 37.255 - 11 N C 174.111 - 12 I N 119.885 - 12 I HN 8.295 - 12 I CA 62.178 - 12 I HA 4.859 - 12 I CB 37.692 - 12 I C 177.774 - 13 T N 122.402 - 13 T HN 9.301 - 13 T CA 60.866 - 13 T HA 4.782 - 13 T CB 71.360 - 13 T C 173.147 - 14 V N 126.853 - 14 V HN 8.915 - 14 V CA 60.876 - 14 V HA 5.079 - 14 V CB 32.883 - 14 V C 175.571 - 15 T N 119.267 - 15 T HN 9.349 - 15 T CA 60.429 - 15 T HA 4.997 - 15 T CB 72.234 - 15 T C 173.264 - 16 A N 125.015 - 16 A HN 8.673 - 16 A CA 52.559 - 16 A HA 4.522 - 16 A CB 20.203 - 17 V N 123.096 - 17 V HN 9.771 - 17 V CA 61.741 - 17 V HA 4.251 - 17 V CB 33.320 - 17 V C 174.841 - 18 A N 129.574 - 18 A HN 8.568 - 18 A CA 53.870 - 18 A CB 17.580 - 24 L CA 53.870 - 24 L HA 4.817 - 24 L CB 47.312 - 24 L CG 26.310 - 24 L C 174.731 - 25 S N 118.055 - 25 S HN 9.428 - 25 S CA 56.931 - 25 S HA 4.944 - 25 S CB 63.052 - 26 V N 130.654 - 26 V HN 9.121 - 26 V CA 61.303 - 26 V HA 5.465 - 26 V CB 34.195 - 26 V C 175.449 - 27 T N 119.905 - 27 T HN 8.868 - 27 T CA 61.185 - 27 T HA 5.083 - 27 T CB 71.797 - 27 T C 172.685 - 28 W N 118.495 - 28 W HN 7.571 - 28 W CA 56.931 - 28 W HA 5.208 - 28 W CB 31.134 - 28 W C 173.152 - 29 Q N 115.661 - 29 Q HN 8.926 - 29 Q CA 53.433 - 29 Q HA 4.822 - 29 Q CB 33.129 - 29 Q CG 34.049 - 29 Q C 176.475 - 30 D N 121.546 - 30 D HN 8.889 - 30 D CA 53.870 - 30 D CB 39.004 - 31 P CA 62.615 - 31 P HA 4.565 - 31 P CB 31.954 - 31 P CG 27.388 - 31 P C 178.735 - 32 H N 121.951 - 32 H HN 9.132 - 32 H CA 57.805 - 32 H HA 4.596 - 32 H CB 28.073 - 32 H C 175.340 - 33 S N 110.243 - 33 S HN 8.186 - 33 S CA 57.680 - 33 S HA 4.429 - 33 S CB 63.052 - 33 S C 174.650 - 34 W N 124.656 - 34 W HN 7.798 - 34 W CA 57.368 - 34 W HA 4.685 - 34 W CB 30.697 - 34 W C 175.313 - 35 N N 124.650 - 35 N HN 7.533 - 35 N CA 52.121 - 35 N HA 4.864 - 35 N CB 38.130 - 35 N C 175.302 - 36 S N 118.670 - 36 S HN 8.156 - 36 S CA 59.117 - 36 S HA 4.772 - 36 S CB 63.489 - 36 S C 175.165 - 37 S N 117.690 - 37 S HN 8.437 - 37 S CA 59.992 - 37 S HA 4.390 - 37 S CB 63.052 - 37 S C 174.638 - 38 F N 119.990 - 38 F HN 7.735 - 38 F CA 57.805 - 38 F HA 4.606 - 38 F CB 40.316 - 38 F C 175.413 - 39 Y N 117.955 - 39 Y HN 7.883 - 39 Y CA 56.494 - 39 Y HA 5.075 - 39 Y CB 40.753 - 40 R N 122.094 - 40 R HN 9.177 - 40 R CA 55.182 - 40 R HA 4.948 - 40 R CB 32.008 - 40 R CG 27.275 - 40 R C 175.724 - 41 L N 119.969 - 41 L HN 7.969 - 41 L CA 52.996 - 41 L HA 4.557 - 41 L CB 44.688 - 41 L CG 25.069 - 41 L C 175.910 - 42 R N 117.176 - 42 R HN 8.786 - 42 R CA 52.996 - 42 R HA 4.643 - 42 R CB 33.320 - 42 R CG 25.731 - 42 R C 174.383 - 43 F N 115.283 - 43 F HN 8.535 - 43 F CA 56.494 - 43 F HA 5.899 - 43 F CB 43.377 - 43 F C 177.954 - 44 E N 122.887 - 44 E HN 8.595 - 44 E CA 54.745 - 45 L CA 53.623 - 45 L HA 5.204 - 45 L CB 46.000 - 45 L CG 27.608 - 45 L C 174.934 - 46 R N 121.282 - 46 R HN 9.264 - 46 R CA 53.433 - 46 R HA 5.902 - 46 R CB 34.195 - 46 R CG 28.340 - 46 R C 173.882 - 47 Y N 115.814 - 47 Y HN 8.770 - 47 Y CA 55.182 - 47 Y HA 6.250 - 47 Y CB 42.502 - 47 Y C 174.248 - 48 R N 114.977 - 48 R HN 8.819 - 48 R CA 54.308 - 48 R HA 4.821 - 48 R CB 32.883 - 48 R CG 26.441 - 48 R C 174.648 - 49 A N 125.664 - 49 A HN 8.517 - 49 A CA 51.684 - 49 A HA 5.077 - 49 A CB 18.017 - 49 A C 179.399 - 50 E N 122.319 - 50 E HN 8.630 - 50 E CA 59.117 - 50 E HA 3.828 - 50 E CB 29.385 - 50 E CG 35.811 - 51 R N 112.590 - 51 R HN 7.554 - 51 R CA 56.056 - 51 R HA 4.299 - 51 R CB 29.478 - 51 R CG 26.724 - 51 R C 175.855 - 53 K N 122.361 - 53 K HN 8.556 - 53 K CA 56.464 - 53 K HA 4.251 - 53 K CB 33.320 - 53 K CG 24.797 - 53 K C 176.778 - 54 T N 113.109 - 54 T HN 7.686 - 54 T CA 60.866 - 54 T HA 4.380 - 54 T CB 70.485 - 54 T C 174.003 - 55 F N 122.135 - 55 F HN 8.784 - 55 F CA 58.680 - 55 F HA 4.562 - 55 F CB 40.753 - 55 F C 177.185 - 56 T N 121.006 - 56 T HN 8.766 - 56 T CA 62.615 - 56 T HA 4.426 - 56 T CB 69.611 - 56 T C 178.129 - 57 T N 120.366 - 57 T HN 8.436 - 57 T CA 60.429 - 57 T HA 5.426 - 57 T CB 70.923 - 57 T C 174.278 - 58 W N 123.315 - 58 W HN 9.156 - 58 W CA 56.056 - 58 W HA 3.784 - 58 W CB 32.008 - 58 W C 175.242 - 59 M N 122.402 - 59 M HN 8.611 - 59 M CA 54.308 - 59 M HA 4.986 - 59 M CB 31.571 - 59 M C 176.287 - 60 V N 127.448 - 60 V HN 8.642 - 60 V CA 63.489 - 60 V HA 4.171 - 60 V CB 31.571 - 60 V C 177.360 - 61 K N 129.745 - 61 K HN 8.793 - 61 K CA 57.368 - 61 K HA 4.414 - 61 K CB 33.320 - 61 K CG 25.158 - 62 D N 119.280 - 62 D HN 8.377 - 62 D CA 55.182 - 62 D HA 4.604 - 62 D CB 40.753 - 63 L N 117.519 - 63 L HN 8.700 - 63 L CA 55.534 - 63 L HA 4.557 - 63 L CB 39.879 - 63 L CG 27.000 - 63 L C 177.682 - 64 Q N 117.403 - 64 Q HN 7.701 - 64 Q CA 56.056 - 64 Q HA 4.473 - 64 Q CB 29.822 - 64 Q CG 34.481 - 64 Q C 175.084 - 65 H N 116.087 - 65 H HN 8.339 - 65 H CA 54.745 - 65 H HA 3.468 - 65 H CB 26.324 - 65 H C 171.346 - 66 H N 112.977 - 66 H HN 6.489 - 66 H CA 53.870 - 66 H HA 5.207 - 66 H CB 31.134 - 66 H C 173.446 - 67 C N 118.030 - 67 C HN 9.171 - 67 C CA 56.931 - 67 C HA 4.773 - 67 C CB 30.697 - 67 C C 171.190 - 68 V N 121.599 - 68 V HN 8.393 - 68 V CA 60.866 - 68 V HA 4.861 - 68 V CB 33.757 - 68 V C 175.836 - 69 I N 128.632 - 69 I HN 8.898 - 69 I CA 61.283 - 69 I HA 3.820 - 69 I CB 39.879 - 69 I C 176.591 - 70 H N 122.184 - 70 H HN 8.968 - 70 H CA 55.182 - 70 H HA 4.903 - 70 H CB 29.822 - 70 H C 173.700 - 71 D N 120.554 - 71 D HN 7.997 - 71 D CA 52.121 - 71 D HA 4.978 - 71 D CB 39.879 - 71 D C 176.571 - 72 A N 124.489 - 72 A HN 8.679 - 72 A CA 52.121 - 72 A HA 4.221 - 72 A CB 17.143 - 73 W N 125.935 - 73 W HN 10.464 - 73 W CA 58.243 - 73 W HA 4.737 - 73 W CB 33.320 - 73 W C 173.335 - 74 S N 119.274 - 74 S HN 8.372 - 74 S CA 59.554 - 74 S HA 4.341 - 74 S CB 63.653 - 75 G N 110.520 - 75 G HN 8.769 - 75 G CA 45.993 - 75 G HA3 4.095 - 75 G HA2 3.575 - 75 G C 173.555 - 76 L N 118.947 - 76 L HN 7.483 - 76 L CA 53.433 - 76 L HA 4.989 - 76 L CB 43.814 - 76 L CG 26.161 - 76 L C 176.667 - 77 R N 123.815 - 77 R HN 8.920 - 77 R CA 57.368 - 77 R HA 4.861 - 77 R CB 31.134 - 77 R CG 27.294 - 77 R C 176.866 - 78 H N 124.045 - 78 H HN 9.667 - 78 H CA 55.619 - 78 H HA 5.295 - 78 H CB 31.571 - 78 H C 173.700 - 79 V N 118.817 - 79 V HN 8.935 - 79 V CA 60.866 - 79 V HA 4.862 - 79 V CB 34.195 - 79 V C 175.238 - 80 V N 125.157 - 80 V HN 9.186 - 80 V CA 60.429 - 80 V HA 5.206 - 80 V CB 35.069 - 80 V C 175.916 - 81 Q N 121.920 - 81 Q HN 9.103 - 81 Q CA 54.745 - 81 Q HA 4.642 - 81 Q CB 37.255 - 81 Q C 173.334 - 82 L N 119.191 - 82 L HN 8.610 - 82 L CA 54.922 - 82 L HA 5.987 - 82 L CB 49.281 - 82 L CG 28.735 - 82 L C 176.067 - 83 R N 116.230 - 83 R HN 8.659 - 83 R CA 54.581 - 83 R HA 4.519 - 83 R CB 33.320 - 83 R C 173.793 - 84 A N 122.509 - 84 A HN 8.846 - 84 A CA 49.935 - 84 A HA 5.685 - 84 A CB 25.450 - 84 A C 174.756 - 85 Q N 119.673 - 85 Q HN 8.091 - 85 Q CA 53.433 - 85 Q HA 3.937 - 85 Q CB 30.697 - 85 Q CG 36.638 - 85 Q C 172.016 - 86 E N 127.536 - 86 E HN 8.761 - 86 E CA 59.157 - 88 F CA 57.805 - 88 F HA 4.775 - 88 F CB 37.692 - 88 F C 177.122 - 89 G N 108.722 - 89 G HN 8.304 - 89 G CA 45.563 - 89 G HA3 3.779 - 89 G HA2 3.363 - 90 Q N 119.558 - 90 Q HN 8.524 - 90 Q CA 55.182 - 90 Q HA 4.339 - 90 Q CB 28.948 - 90 Q CG 34.167 - 90 Q C 176.222 - 91 G N 107.724 - 91 G HN 8.193 - 91 G CA 44.688 - 91 G HA2 3.973 - 91 G C 176.471 - 92 E N 118.709 - 92 E HN 8.429 - 92 E CA 55.182 - 92 E CB 31.134 - 95 E N 123.279 - 95 E HN 8.443 - 97 S N 118.931 - 97 S HN 8.335 - 98 P CA 63.148 - 98 P HA 4.730 - 98 P CB 31.453 - 98 P CG 28.159 - 98 P C 178.022 - 99 E N 123.332 - 99 E HN 9.035 - 99 E CA 58.243 - 99 E HA 3.994 - 99 E CB 30.259 - 99 E CG 36.688 - 99 E C 175.751 - 100 A N 127.326 - 100 A HN 8.751 - 100 A CA 50.372 - 100 A HA 4.955 - 100 A CB 21.515 - 100 A C 176.227 - 101 M N 118.548 - 101 M HN 8.647 - 101 M CA 53.870 - 101 M HA 6.073 - 101 M CB 35.944 - 101 M CG 33.039 - 101 M C 177.189 - 102 G N 105.957 - 102 G HN 8.375 - 102 G CA 45.563 - 102 G HA3 4.491 - 102 G HA2 3.572 - 102 G C 171.573 - 103 T N 119.226 - 103 T HN 8.507 - 103 T CA 59.117 - 103 T CB 71.797 - 104 P CA 59.218 - 104 P HA 4.086 - 104 P CB 28.101 - 104 P C 178.150 - 105 W N 121.807 - 105 W HN 8.256 - 105 W CA 59.117 - 105 W HA 4.255 - 105 W CB 29.822 - 105 W C 175.818 - 106 T N 118.935 - 106 T HN 7.120 - 106 T CA 59.554 - 106 T HA 4.082 - 106 T CB 71.360 - 106 T C 172.186 - 107 E N 122.561 - 107 E HN 7.933 - 107 E CA 56.494 - 107 E HA 3.686 - 107 E CB 29.822 - 107 E CG 36.067 - 107 E C 176.541 - 108 S N 118.129 - 108 S HN 8.268 - 108 S CA 58.243 - 108 S HA 4.458 - 108 S CB 63.489 - 108 S C 174.292 - 109 R N 124.039 - 109 R HN 8.375 - 109 R CA 56.056 - 109 R HA 4.423 - 109 R CB 31.134 - 109 R CG 27.016 - 109 R C 175.227 - 110 S N 117.239 - 110 S HN 8.191 - 110 S CA 54.745 - 110 S CB 64.364 - 112 P CA 63.074 - 112 P HA 4.511 - 112 P CB 31.921 - 112 P CG 27.284 - 112 P C 176.869 - 113 A N 124.589 - 113 A HN 8.450 - 113 A CA 52.121 - 113 A HA 4.430 - 113 A CB 19.329 - 114 E N 120.532 - 114 E HN 8.399 - 114 E CA 56.056 - 114 E HA 4.414 - 114 E CB 30.259 - 114 E CG 35.536 - 115 N N 124.597 - 115 N HN 8.038 - 115 N CA 54.745 - 115 N HA 4.477 - 115 N CB 40.316 - 116 E N 121.921 - 116 E HN 8.851 - 116 E CA 56.056 - 116 E HA 4.550 - 116 E CB 30.259 - 116 E CG 35.458 - 116 E C 176.502 - 117 V N 122.081 - 117 V HN 8.362 - 117 V CA 62.178 - 117 V HA 4.332 - 117 V CB 32.883 - 117 V C 176.089 - 118 S N 120.550 - 118 S HN 8.565 - 118 S CA 58.243 - 118 S HA 4.647 - 118 S CB 63.927 - 118 S C 176.332 - 119 T N 119.086 - 119 T HN 8.287 - 119 T CA 59.554 - 119 T CB 69.611 - 120 P CA 63.140 - 120 P HA 4.514 - 120 P CB 32.322 - 120 P CG 27.356 - 120 P C 177.986 - 121 M N 121.229 - 121 M HN 8.491 - 121 M CA 55.619 - 121 M HA 4.558 - 121 M CB 32.883 - 121 M CG 31.956 - 122 Q N 126.470 - 122 Q HN 7.993 - 122 Q CA 57.368 - 122 Q HA 4.161 - 122 Q CB 30.259 - 122 Q CG 32.783 - 122 Q C 172.745 - 123 A N 127.655 - 123 A HN 8.799 - 123 A CA 52.347 - 123 A HA 4.511 - 123 A CB 19.329 - 124 L N 122.718 - 124 L HN 8.518 - 124 L CA 54.444 - 124 L HA 4.261 - 124 L CB 42.597 - 124 L CG 26.632 - 125 T N 118.642 - 125 T HN 8.698 - 125 T CA 61.971 - 125 T HA 4.604 - 125 T CB 69.681 - 126 T N 122.514 - 126 T HN 7.978 - 126 T CA 63.052 - 126 T CB 70.485 - -S2 -2 0.441640057315 G -3 0.47745859656 I -4 0.540832807282 L -5 0.660964410284 Q -6 0.772763191528 P -7 0.886864902151 D -9 0.879334277284 P -10 0.851631737246 A -11 0.826264885147 N -12 0.832873213416 I -13 0.849744116696 T -14 0.86538239844 V -15 0.849760613682 T -16 0.806539101648 A -17 0.779342751633 V -18 0.750544875564 A -24 0.909615075941 L -25 0.908511438957 S -26 0.9095521002 V -27 0.903767672244 T -28 0.900391003562 W -29 0.889959742644 Q -30 0.871915477332 D -31 0.831911641933 P -32 0.771936551796 H -33 0.704711780191 S -34 0.675891288408 W -35 0.675500352287 N -36 0.672449378227 S -37 0.683187884139 S -38 0.71264730832 F -39 0.788257310551 Y -40 0.8413618386 R -41 0.875072133054 L -42 0.896054237332 R -43 0.913209504473 F -44 0.921498264452 E -45 0.929423805672 L -46 0.935968969678 R -47 0.933294425384 Y -48 0.913613126464 R -49 0.883303602696 A -50 0.840577980658 E -51 0.743375898186 R -53 0.542486699947 K -54 0.56747496408 T -55 0.666668126737 F -56 0.809468086785 T -57 0.865603750842 T -58 0.870022975833 W -59 0.83651785604 M -60 0.805038966077 V -61 0.762649519978 K -62 0.742190578692 D -63 0.755967692814 L -64 0.802617519173 Q -65 0.861844641326 H -66 0.874445920847 H -67 0.857942210908 C -68 0.80331896926 V -69 0.747911717389 I -70 0.714886917312 H -71 0.740853062459 D -72 0.778321230441 A -73 0.808637524465 W -74 0.792087893036 S -75 0.791743108465 G -76 0.807596779456 L -77 0.831106340781 R -78 0.854916381176 H -79 0.869273100665 V -80 0.892543389027 V -81 0.90206493959 Q -82 0.91467045173 L -83 0.916467058352 R -84 0.923530281594 A -85 0.91103219472 Q -86 0.88602905258 E -88 0.745136253199 F -89 0.694328529944 G -90 0.672372020507 Q -91 0.706977589504 G -92 0.73438284102 E -95 0.775797111616 NONE -97 0.773899954336 S -98 0.795138332932 P -99 0.833164091531 E -100 0.86851832487 A -101 0.881895705685 M -102 0.878687266512 G -103 0.872194404791 T -104 0.86962595793 P -105 0.847466798123 W -106 0.810369438593 T -107 0.677329231408 E -108 0.568866388625 S -109 0.510893396671 R -110 0.51565370212 S -112 0.442455806779 P -113 0.454524736932 A -114 0.499411293726 E -115 0.612083502845 N -116 0.598711853807 E -117 0.606482438392 V -118 0.607702815466 S -119 0.642111011275 T -120 0.675713221482 P -121 0.716850957332 M -122 0.776274481744 Q -123 0.799953251969 A -124 0.769390927533 L -125 0.720240955799 T -126 0.684687464253 T - -pH -5.00 diff --git a/train_model/shifts/5943.tab b/train_model/shifts/5943.tab deleted file mode 100644 index c0da1f6..0000000 --- a/train_model/shifts/5943.tab +++ /dev/null @@ -1,744 +0,0 @@ - -DATA SEQUENCE MNSNNKRAPY WTNTEKMEKR LHAVPAANTV KFRcPAGGNP MPTMRWLKNG -DATA SEQUENCE KEFKQEHRIG GYKVRNQHWS LIMESVVPSD KGNYTcVVEN EYGSINHTYH -DATA SEQUENCE LDVVLVPRGS LEH -DATA SEQUENCE LDVVLVPRGS LEH - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 N CA 53.230 - 2 N CB 38.880 - 3 S HN 8.506 - 3 S HA 4.635 - 3 S C 174.788 - 3 S CA 58.620 - 3 S CB 63.590 - 3 S N 117.461 - 4 N HN 8.478 - 4 N HA 4.630 - 4 N C 174.048 - 4 N CA 53.230 - 4 N CB 38.850 - 4 N N 120.661 - 5 N HN 8.154 - 5 N HA 4.601 - 5 N C 174.578 - 5 N CA 53.080 - 5 N CB 38.540 - 5 N N 118.761 - 6 K HN 8.004 - 6 K HA 4.110 - 6 K C 174.908 - 6 K CA 56.070 - 6 K CB 31.860 - 6 K N 122.241 - 7 R HN 9.022 - 7 R HA 4.478 - 7 R C 175.698 - 7 R CA 56.080 - 7 R CB 32.980 - 7 R N 121.901 - 8 A HN 8.470 - 8 A HA 4.524 - 8 A CA 50.990 - 8 A CB 16.680 - 8 A N 127.671 - 9 P HA 4.911 - 9 P CA 62.190 - 9 P CB 32.410 - 10 Y HN 7.332 - 10 Y HA 4.270 - 10 Y C 173.608 - 10 Y CA 54.170 - 10 Y CB 40.120 - 10 Y N 115.761 - 11 W HN 7.872 - 11 W HA 5.313 - 11 W C 172.498 - 11 W CA 54.230 - 11 W CB 31.340 - 11 W N 118.901 - 12 T HN 8.176 - 12 T HA 4.284 - 12 T C 178.308 - 12 T CA 61.920 - 12 T CB 68.850 - 12 T N 112.961 - 13 N HN 7.945 - 13 N HA 4.914 - 13 N C 174.968 - 13 N CA 53.120 - 13 N CB 38.880 - 13 N N 120.371 - 14 T HN 8.652 - 14 T HA 4.738 - 14 T C 174.878 - 14 T CA 64.430 - 14 T CB 68.150 - 14 T N 114.741 - 15 E HN 8.930 - 15 E HA 4.189 - 15 E C 177.018 - 15 E CA 59.310 - 15 E CB 28.460 - 15 E CG 36.140 - 15 E N 124.911 - 16 K HN 7.752 - 16 K HA 4.261 - 16 K C 178.538 - 16 K CA 56.780 - 16 K CB 32.150 - 16 K N 117.421 - 17 M HN 7.382 - 17 M HA 4.857 - 17 M C 176.288 - 17 M CA 55.340 - 17 M CB 33.200 - 17 M CG 30.940 - 17 M N 117.491 - 18 E HN 7.208 - 18 E HA 4.096 - 18 E C 175.568 - 18 E CA 58.260 - 18 E CB 30.240 - 18 E CG 36.140 - 18 E N 118.261 - 19 K HN 8.078 - 19 K HA 4.420 - 19 K C 176.778 - 19 K CA 56.280 - 19 K CB 31.610 - 19 K N 120.781 - 20 R HN 8.303 - 20 R HA 4.741 - 20 R C 175.138 - 20 R CA 57.700 - 20 R CB 30.950 - 20 R N 126.141 - 21 L HN 8.047 - 21 L HA 5.008 - 21 L C 175.678 - 21 L CA 54.900 - 21 L CB 42.480 - 21 L N 122.141 - 22 H HN 9.184 - 22 H HA 4.744 - 22 H C 175.328 - 22 H CA 55.360 - 22 H CB 32.620 - 22 H N 125.811 - 23 A HN 8.717 - 23 A HA 5.230 - 23 A C 172.888 - 23 A CA 50.700 - 23 A CB 18.600 - 23 A N 129.421 - 24 V HN 8.473 - 24 V HA 4.732 - 24 V C 176.028 - 24 V CA 58.180 - 24 V CB 34.960 - 24 V N 123.721 - 25 P HA 4.905 - 25 P CA 61.960 - 25 P CB 30.860 - 26 A HN 8.023 - 26 A HA 3.716 - 26 A C 175.528 - 26 A CA 53.240 - 26 A CB 17.910 - 26 A N 123.671 - 27 A HN 9.534 - 27 A HA 3.766 - 27 A C 177.188 - 27 A CA 54.950 - 27 A CB 16.800 - 27 A N 118.671 - 28 N HN 7.684 - 28 N HA 4.793 - 28 N C 177.108 - 28 N CA 52.980 - 28 N CB 39.580 - 28 N N 120.721 - 29 T HN 8.581 - 29 T HA 4.871 - 29 T C 173.458 - 29 T CA 62.000 - 29 T CB 70.500 - 29 T N 116.651 - 30 V HN 8.527 - 30 V HA 4.108 - 30 V C 173.288 - 30 V CA 59.880 - 30 V CB 34.660 - 30 V N 126.631 - 31 K HN 7.576 - 31 K HA 4.991 - 31 K C 170.518 - 31 K CA 53.600 - 31 K CB 34.690 - 31 K N 125.301 - 32 F HN 8.691 - 32 F HA 4.776 - 32 F C 174.298 - 32 F CA 53.870 - 32 F CB 42.710 - 32 F N 123.641 - 33 R HN 8.606 - 33 R HA 5.694 - 33 R C 175.018 - 33 R CA 54.610 - 33 R CB 33.520 - 33 R N 118.361 - 34 c HN 9.348 - 34 c HA 4.735 - 34 c C 175.908 - 34 c CA 53.450 - 34 c CB 47.000 - 34 c N 122.361 - 35 P HA 4.716 - 36 A HA 4.953 - 36 A CA 50.030 - 36 A CB 23.600 - 37 G HN 7.578 - 37 G HA2 2.766 - 37 G HA3 4.066 - 37 G C 174.768 - 37 G CA 42.840 - 37 G N 105.321 - 38 G HN 7.691 - 38 G HA2 3.450 - 38 G HA3 3.771 - 38 G C 170.298 - 38 G CA 44.490 - 38 G N 103.461 - 39 N HN 8.354 - 39 N HA 4.853 - 39 N C 170.178 - 39 N CA 50.770 - 39 N CB 40.740 - 39 N N 117.391 - 40 P HA 4.827 - 40 P CA 63.060 - 40 P CB 34.750 - 41 M HN 8.762 - 41 M HA 4.495 - 41 M C 175.498 - 41 M CA 53.630 - 41 M CB 31.620 - 41 M CG 30.990 - 41 M N 123.061 - 42 P HA 4.715 - 42 P CA 62.270 - 42 P CB 34.000 - 43 T HN 8.769 - 43 T HA 4.567 - 43 T C 174.668 - 43 T CA 60.490 - 43 T CB 71.080 - 43 T N 109.941 - 44 M HN 8.714 - 44 M HA 5.582 - 44 M C 173.168 - 44 M CA 54.350 - 44 M CB 36.570 - 44 M N 120.981 - 45 R HN 8.874 - 45 R HA 4.861 - 45 R C 174.078 - 45 R CA 54.480 - 45 R CB 33.140 - 45 R N 125.561 - 46 W HN 8.788 - 46 W HA 5.628 - 46 W C 172.968 - 46 W CA 56.240 - 46 W CB 31.500 - 46 W N 119.491 - 47 L HN 9.668 - 47 L HA 4.989 - 47 L C 175.148 - 47 L CA 52.620 - 47 L CB 43.820 - 47 L N 121.911 - 48 K HN 8.833 - 48 K HA 4.551 - 48 K C 175.888 - 48 K CA 54.110 - 48 K CB 34.240 - 48 K N 121.651 - 49 N HN 9.667 - 49 N HA 4.377 - 49 N C 176.178 - 49 N CA 53.660 - 49 N CB 36.460 - 49 N N 128.331 - 50 G HN 8.532 - 50 G HA2 3.451 - 50 G HA3 4.103 - 50 G C 175.368 - 50 G CA 45.410 - 50 G N 101.891 - 51 K HN 7.629 - 51 K HA 4.743 - 51 K C 172.878 - 51 K CA 53.990 - 51 K CB 35.150 - 51 K CG 24.500 - 51 K N 120.811 - 52 E HN 8.870 - 52 E HA 4.062 - 52 E C 175.008 - 52 E CA 58.610 - 52 E CB 29.400 - 52 E CG 36.140 - 52 E N 123.731 - 53 F HN 8.681 - 53 F HA 5.639 - 53 F CA 54.140 - 53 F CB 43.940 - 53 F N 128.321 - 55 Q HN 8.679 - 55 Q HA 4.678 - 55 Q C 176.508 - 55 Q CA 59.190 - 55 Q CB 27.710 - 55 Q N 120.941 - 56 E HN 8.621 - 56 E HA 4.197 - 56 E C 176.838 - 56 E CA 57.330 - 56 E CB 28.430 - 56 E CG 36.420 - 56 E N 112.171 - 57 H HN 8.004 - 57 H HA 4.771 - 57 H C 176.788 - 57 H CA 56.400 - 57 H CB 32.020 - 57 H N 119.851 - 58 R HN 7.724 - 58 R HA 4.798 - 58 R C 174.688 - 58 R CA 54.990 - 58 R N 116.131 - 59 I HN 8.768 - 59 I HA 3.894 - 59 I C 174.738 - 59 I CA 62.900 - 59 I CB 36.310 - 59 I N 127.021 - 60 G HN 8.873 - 60 G HA2 3.600 - 60 G HA3 4.260 - 60 G C 175.978 - 60 G CA 44.610 - 60 G N 116.461 - 61 G HN 8.037 - 61 G HA2 4.081 - 61 G HA3 4.720 - 61 G C 174.628 - 61 G CA 45.700 - 61 G N 108.896 - 62 Y HN 7.582 - 62 Y HA 5.010 - 62 Y N 120.641 - 63 K HN 8.803 - 63 K HA 4.779 - 63 K C 173.468 - 63 K CA 54.590 - 63 K N 120.531 - 64 V HN 8.530 - 64 V HA 5.021 - 64 V C 175.108 - 64 V CA 60.080 - 64 V CB 34.420 - 64 V N 120.941 - 65 R HN 8.399 - 65 R HA 4.768 - 65 R C 175.318 - 65 R CA 53.590 - 65 R N 125.181 - 67 Q CA 55.710 - 68 H HN 8.171 - 68 H HA 4.426 - 68 H C 173.488 - 68 H CA 56.470 - 68 H CB 29.930 - 68 H N 125.461 - 69 W HN 9.229 - 69 W HA 4.773 - 69 W CA 57.540 - 69 W N 126.641 - 70 S HN 7.880 - 70 S HA 6.053 - 70 S C 174.668 - 70 S CA 56.610 - 70 S CB 67.540 - 70 S N 110.921 - 71 L HN 8.652 - 71 L HA 4.650 - 71 L C 171.878 - 71 L CA 52.830 - 71 L CB 43.180 - 71 L CG 26.040 - 71 L N 125.321 - 72 I HN 9.033 - 72 I HA 4.608 - 72 I C 173.848 - 72 I CA 60.130 - 72 I N 125.581 - 73 M HN 8.533 - 73 M HA 4.551 - 73 M C 175.278 - 73 M CA 54.510 - 73 M CB 35.670 - 73 M N 125.821 - 74 E HN 8.594 - 74 E HA 4.426 - 74 E C 173.368 - 74 E CA 55.470 - 74 E CB 30.400 - 74 E N 122.471 - 75 S HN 8.203 - 75 S HA 3.825 - 75 S C 176.028 - 75 S CA 57.490 - 75 S CB 61.310 - 75 S N 116.501 - 76 V HN 8.385 - 76 V HA 4.002 - 76 V C 173.818 - 76 V CA 62.970 - 76 V CB 32.460 - 76 V N 116.321 - 77 V HN 9.123 - 77 V HA 4.802 - 77 V C 175.998 - 77 V CA 58.330 - 77 V CB 32.860 - 77 V N 117.511 - 78 P CA 67.030 - 78 P CB 31.810 - 79 S HN 8.064 - 79 S HA 4.748 - 79 S C 177.728 - 79 S CA 59.950 - 79 S CB 62.830 - 79 S N 109.561 - 80 D HN 8.839 - 80 D HA 4.717 - 80 D C 174.948 - 80 D CA 55.420 - 80 D CB 41.150 - 80 D N 120.361 - 81 K HN 7.755 - 81 K HA 4.148 - 81 K C 176.248 - 81 K CA 57.390 - 81 K CB 32.570 - 81 K N 122.031 - 82 G HN 8.414 - 82 G HA2 3.910 - 82 G HA3 4.171 - 82 G C 174.648 - 82 G CA 44.280 - 82 G N 108.991 - 83 N HN 8.029 - 83 N HA 5.681 - 83 N C 170.308 - 83 N CA 51.090 - 83 N CB 39.990 - 83 N N 117.311 - 84 Y HN 9.635 - 84 Y HA 5.330 - 84 Y C 174.248 - 84 Y CA 57.310 - 84 Y CB 40.640 - 84 Y N 125.901 - 85 T HN 9.147 - 85 T HA 5.620 - 85 T C 174.198 - 85 T CA 60.150 - 85 T CB 72.260 - 85 T N 122.091 - 86 c HN 9.052 - 86 c HA 4.338 - 86 c C 173.078 - 86 c CA 52.730 - 86 c CB 41.810 - 86 c N 124.541 - 87 V HN 8.847 - 87 V HA 4.366 - 87 V C 172.028 - 87 V CA 61.700 - 87 V CB 32.450 - 87 V N 124.641 - 88 V HN 8.944 - 88 V HA 5.178 - 88 V C 174.848 - 88 V CA 61.110 - 88 V CB 32.840 - 88 V N 129.991 - 89 E HN 8.417 - 89 E HA 5.374 - 89 E C 174.698 - 89 E CA 54.800 - 89 E CB 34.610 - 89 E CG 34.900 - 89 E N 123.461 - 90 N HN 8.881 - 90 N HA 4.735 - 90 N C 174.848 - 90 N CA 51.810 - 90 N CB 40.350 - 90 N N 120.151 - 91 E HN 9.133 - 91 E HA 3.931 - 91 E C 175.578 - 91 E CA 58.480 - 91 E CB 29.060 - 91 E N 116.081 - 92 Y HN 7.888 - 92 Y HA 4.594 - 92 Y C 175.678 - 92 Y CA 57.780 - 92 Y CB 38.630 - 92 Y N 116.831 - 93 G HN 7.728 - 93 G HA2 4.044 - 93 G HA3 4.339 - 93 G C 175.138 - 93 G CA 45.920 - 93 G N 107.511 - 94 S HN 8.054 - 94 S HA 5.372 - 94 S C 169.378 - 94 S CA 56.120 - 94 S CB 65.450 - 94 S N 111.821 - 95 I HN 8.841 - 95 I HA 4.684 - 95 I C 172.948 - 95 I CA 60.270 - 95 I CB 41.090 - 95 I N 120.191 - 96 N HN 8.719 - 96 N HA 6.046 - 96 N C 173.068 - 96 N CA 52.580 - 96 N CB 43.100 - 96 N N 115.111 - 97 H HN 8.217 - 97 H HA 4.687 - 97 H C 172.888 - 97 H CA 56.440 - 97 H CB 34.390 - 97 H N 120.361 - 98 T HN 7.102 - 98 T HA 5.048 - 98 T C 172.278 - 98 T CA 62.140 - 98 T CB 70.810 - 98 T N 120.921 - 99 Y HN 9.245 - 99 Y HA 4.902 - 99 Y C 171.958 - 99 Y CA 56.520 - 99 Y CB 41.920 - 99 Y N 125.581 - 100 H HN 9.269 - 100 H HA 5.355 - 100 H C 174.278 - 100 H CA 55.140 - 100 H CB 30.550 - 100 H N 120.931 - 101 L HN 8.991 - 101 L HA 5.305 - 101 L C 172.138 - 101 L CA 53.400 - 101 L CB 45.270 - 101 L N 128.701 - 102 D HN 9.109 - 102 D HA 5.098 - 102 D C 174.008 - 102 D CA 53.160 - 102 D CB 43.590 - 102 D N 127.021 - 103 V HN 7.725 - 103 V HA 4.903 - 103 V C 174.058 - 103 V CA 60.890 - 103 V CB 33.420 - 103 V N 122.821 - 104 V HN 8.355 - 104 V HA 4.204 - 104 V C 175.138 - 104 V CA 60.820 - 104 V CB 33.250 - 104 V N 126.641 - 105 L HN 8.546 - 105 L HA 4.445 - 105 L C 174.808 - 105 L CA 54.680 - 105 L CB 42.050 - 105 L N 126.811 - 106 V HN 8.116 - 106 V HA 4.430 - 106 V C 176.368 - 106 V CA 59.530 - 106 V CB 32.550 - 106 V N 122.991 - 107 P HA 4.369 - 107 P CA 62.960 - 107 P CB 30.770 - 107 P CG 32.170 - 108 R HN 8.508 - 108 R HA 4.282 - 108 R C 176.578 - 108 R CA 56.470 - 108 R CB 29.270 - 108 R N 122.361 - 109 G HN 8.503 - 109 G HA2 3.966 - 109 G HA3 3.966 - 109 G C 176.808 - 109 G CA 45.260 - 109 G N 110.461 - 110 S HN 8.167 - 110 S HA 4.460 - 110 S C 173.898 - 110 S CA 58.520 - 110 S CB 61.330 - 110 S N 115.661 - 111 L HN 8.281 - 111 L HA 4.391 - 111 L C 174.408 - 111 L CA 55.210 - 111 L CB 42.300 - 111 L N 123.961 - 112 E HN 8.185 - 112 E HA 4.287 - 112 E C 176.998 - 112 E CA 56.470 - 112 E N 120.961 - 113 H HN 8.270 - 113 H C 175.738 - 113 H CA 55.500 - 113 H N 119.861 - -S2 -2 0.422002259709 N -3 0.443520570791 S -4 0.510503652149 N -5 0.569455284358 N -6 0.622984738938 K -7 0.655796570356 R -8 0.727811003127 A -9 0.819523062963 P -10 0.88309477618 Y -11 0.885373154202 W -12 0.827148620765 T -13 0.78773453856 N -14 0.774160050669 T -15 0.787922684327 E -16 0.790614504464 K -17 0.770479153618 M -18 0.766402329836 E -19 0.763450537552 K -20 0.784194383731 R -21 0.814648922192 L -22 0.854999401713 H -23 0.888679394644 A -24 0.890599551361 V -25 0.881951269942 P -26 0.854517035271 A -27 0.832455965753 A -28 0.813703534737 N -29 0.835687793576 T -30 0.868415967549 V -31 0.908609726838 K -32 0.916697577704 F -33 0.922557519608 R -34 0.923825363068 C -35 0.918504277107 P -36 0.90593240252 A -37 0.882952678474 G -38 0.86110559059 G -39 0.819155141174 N -40 0.79377422803 P -41 0.761839355631 M -42 0.789447760706 P -43 0.822567698935 T -44 0.885490557997 M -45 0.904531134648 R -46 0.912108409337 W -47 0.898554443139 L -48 0.863608640688 K -49 0.846588708908 N -50 0.839269131096 G -51 0.86842615994 K -52 0.884915497544 E -53 0.902720626676 F -55 0.862225076435 Q -56 0.841439590697 E -57 0.838497769264 H -58 0.850429404308 R -59 0.845798489352 I -60 0.833235576549 G -61 0.833094248244 G -62 0.853524037555 Y -63 0.878277726797 K -64 0.879347152346 V -65 0.848236119698 R -67 0.760061080822 Q -68 0.776922065907 H -69 0.81738934959 W -70 0.895669061912 S -71 0.904231076741 L -72 0.868386868075 I -73 0.816061373625 M -74 0.787133414237 E -75 0.803615007071 S -76 0.843136910305 V -77 0.88323084651 V -78 0.887516078803 P -79 0.851916056724 S -80 0.769006684417 D -81 0.755462509432 K -82 0.779641410798 G -83 0.870603267503 N -84 0.905833844964 Y -85 0.920541681399 T -86 0.91688225475 C -87 0.906652676837 V -88 0.887564615743 V -89 0.856981024102 E -90 0.801378604877 N -91 0.774308073731 E -92 0.784385019033 Y -93 0.836940635629 G -94 0.889869222699 S -95 0.901139405335 I -96 0.901397199626 N -97 0.885708838071 H -98 0.881882473141 T -99 0.886799601452 Y -100 0.890476434349 H -101 0.90192853139 L -102 0.881933457439 D -103 0.858629501343 V -104 0.810340661184 V -105 0.771966186188 L -106 0.718670501781 V -107 0.660124318778 P -108 0.604058235029 R -109 0.606357540161 G -110 0.608672569048 S -111 0.628371210513 L -112 0.579772200711 E -113 0.56918878154 H - -pH -6.50 diff --git a/train_model/shifts/5946.tab b/train_model/shifts/5946.tab deleted file mode 100644 index 27c4893..0000000 --- a/train_model/shifts/5946.tab +++ /dev/null @@ -1,850 +0,0 @@ -REMARK 19 S N 119.500 27.350 11.656 -REMARK 19 S HN 8.660 27.350 11.656 -REMARK 19 S CA 57.697 27.350 11.656 -REMARK 19 S HA 4.820 27.350 11.656 -REMARK 19 S CB 64.377 27.350 11.656 -REMARK 20 R N 123.250 34.047 11.656 -REMARK 20 R HN 8.281 34.047 11.656 -REMARK 22 G N 109.471 35.437 11.656 -REMARK 22 G HN 8.234 35.437 11.656 -REMARK 22 G CA 45.288 35.437 11.656 -REMARK 22 G HA3 4.012 35.437 11.656 -REMARK 22 G HA2 4.391 35.437 11.656 -REMARK 23 S N 114.842 27.390 11.656 -REMARK 23 S HN 8.359 27.390 11.656 -REMARK 23 S CA 57.917 27.390 11.656 -REMARK 23 S HA 4.737 27.390 11.656 -REMARK 23 S CB 64.795 27.390 11.656 -REMARK 24 G N 111.807 22.983 11.656 -REMARK 24 G HN 8.280 22.983 11.656 -REMARK 24 G CA 45.288 22.983 11.656 -REMARK 24 G HA3 4.019 22.983 11.656 -REMARK 24 G HA2 4.554 22.983 11.656 -REMARK 57 D N 123.950 19.507 11.656 -REMARK 57 D HN 8.593 19.507 11.656 -REMARK 57 D CA 55.568 19.507 11.656 -REMARK 57 D HA 4.431 19.507 11.656 -REMARK 57 D CB 40.298 19.507 11.656 - -DATA SEQUENCE MRGSHHHHHH GSAELHLESR GGSGTQLRDG AKVATGRIIc REAHTGFHVW -DATA SEQUENCE MNERQVDGRA ERYVVQSKDG RHELRVRTGG DGWSPVKGEG GKGVSRPGQE -DATA SEQUENCE EQVFFDVMAD GNQDIAPGEY RFSVGGAcVV PQEDNKQGFT PSGTTGTTKL -DATA SEQUENCE TVT - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 14 E CA 54.978 - 14 E HA 4.737 - 14 E CB 32.558 - 14 E CG 31.168 - 15 L N 127.221 - 15 L HN 8.581 - 15 L CA 53.808 - 15 L HA 5.375 - 15 L CB 47.048 - 15 L CG 20.618 - 16 H N 120.214 - 16 H HN 8.662 - 16 H CA 54.688 - 16 H HA 4.899 - 16 H CB 32.368 - 17 L N 125.071 - 17 L HN 8.894 - 17 L CA 54.388 - 17 L HA 5.000 - 17 L CB 46.468 - 17 L CG 24.408 - 18 E N 122.316 - 18 E HN 8.771 - 18 E CA 55.418 - 18 E HA 4.491 - 18 E CB 33.158 - 25 T N 107.369 - 25 T HN 7.898 - 25 T CA 62.388 - 25 T HA 4.763 - 25 T CB 69.369 - 26 Q N 120.214 - 26 Q HN 7.700 - 26 Q CA 55.568 - 26 Q HA 4.924 - 26 Q CB 29.728 - 26 Q CG 34.428 - 27 L N 126.520 - 27 L HN 8.671 - 27 L CA 53.508 - 27 L HA 4.691 - 27 L CB 44.118 - 27 L CG 27.108 - 28 R N 123.484 - 28 R HN 8.211 - 28 R CA 54.428 - 28 R HA 4.650 - 28 R CB 31.778 - 28 R CG 29.788 - 29 D N 118.813 - 29 D HN 8.349 - 29 D CA 56.451 - 29 D HA 3.965 - 29 D CB 42.648 - 30 G N 115.076 - 30 G HN 9.202 - 30 G CA 45.648 - 30 G HA3 3.487 - 30 G HA2 4.314 - 31 A N 124.184 - 31 A HN 8.412 - 31 A CA 52.928 - 31 A HA 4.274 - 31 A CB 19.448 - 32 K N 122.316 - 32 K HN 8.764 - 32 K CA 57.623 - 32 K HA 4.349 - 32 K CB 32.368 - 32 K CG 26.708 - 33 V N 118.813 - 33 V HN 8.807 - 33 V CA 62.015 - 33 V HA 4.010 - 33 V CB 32.658 - 34 A N 119.514 - 34 A HN 8.058 - 34 A CA 52.268 - 34 A HA 4.947 - 34 A CB 21.798 - 35 T N 114.842 - 35 T HN 8.734 - 35 T CA 60.853 - 35 T HA 4.995 - 35 T CB 71.975 - 36 G N 113.208 - 36 G HN 8.624 - 36 G CA 44.408 - 36 G HA3 2.594 - 36 G HA2 4.812 - 37 R N 116.944 - 37 R HN 8.376 - 37 R CA 54.088 - 37 R HA 5.127 - 37 R CB 34.258 - 37 R CG 26.788 - 38 I N 121.848 - 38 I HN 8.658 - 38 I CA 57.917 - 38 I HA 5.465 - 38 I CB 41.768 - 39 I N 126.642 - 39 I HN 8.829 - 39 I CA 59.679 - 39 I HA 5.182 - 39 I CB 41.768 - 40 c N 126.520 - 40 c HN 9.491 - 40 c CA 55.568 - 40 c HA 4.772 - 40 c CB 43.578 - 41 R N 121.148 - 41 R HN 8.710 - 41 R CA 58.004 - 41 R HA 4.487 - 41 R CB 31.198 - 41 R CG 29.528 - 42 E N 117.879 - 42 E HN 8.359 - 42 E CA 54.688 - 42 E HA 4.741 - 42 E CB 31.108 - 42 E CG 36.778 - 43 A N 125.585 - 43 A HN 8.710 - 43 A CA 54.098 - 43 A HA 4.376 - 43 A CB 18.563 - 44 H N 116.600 - 44 H HN 8.127 - 44 H CA 55.748 - 44 H HA 5.202 - 44 H CB 29.728 - 45 T N 107.602 - 45 T HN 9.086 - 45 T CA 60.853 - 45 T HA 4.355 - 45 T CB 68.782 - 46 G N 111.573 - 46 G HN 7.520 - 46 G CA 46.688 - 46 G HA3 3.747 - 46 G HA2 4.098 - 47 F N 118.501 - 47 F HN 8.757 - 47 F CA 56.839 - 47 F HA 5.403 - 47 F CB 45.878 - 48 H N 121.972 - 48 H HN 8.974 - 48 H CA 52.928 - 48 H HA 6.162 - 48 H CB 32.958 - 49 V N 125.352 - 49 V HN 9.130 - 49 V CA 60.266 - 49 V HA 4.740 - 49 V CB 35.598 - 50 W N 121.848 - 50 W HN 8.266 - 50 W CA 56.448 - 50 W HA 4.902 - 50 W CB 30.608 - 51 M N 121.849 - 51 M HN 8.373 - 51 M CA 56.184 - 51 M HA 4.456 - 51 M CB 29.698 - 51 M CG 29.348 - 52 N N 123.729 - 52 N HN 8.310 - 52 N CA 54.978 - 52 N HA 5.017 - 52 N CB 43.238 - 53 E N 121.615 - 53 E HN 8.617 - 53 E CA 56.724 - 53 E HA 4.562 - 53 E CB 30.248 - 53 E CG 37.148 - 54 R N 124.840 - 54 R HN 7.924 - 54 R CA 57.829 - 54 R HA 4.383 - 54 R CB 31.038 - 54 R CG 27.858 - 55 Q N 125.352 - 55 Q HN 8.591 - 55 Q CA 54.978 - 55 Q HA 4.740 - 55 Q CB 31.988 - 55 Q CG 36.488 - 56 V N 124.184 - 56 V HN 8.106 - 56 V CA 62.321 - 56 V HA 4.111 - 56 V CB 33.248 - 58 G N 107.836 - 58 G HN 8.586 - 58 G CA 46.288 - 58 G HA3 3.757 - 58 G HA2 4.008 - 59 R N 120.447 - 59 R HN 7.959 - 59 R CA 54.178 - 59 R HA 4.626 - 59 R CB 30.808 - 59 R CG 29.268 - 60 A N 124.184 - 60 A HN 8.339 - 60 A CA 55.278 - 60 A HA 4.202 - 60 A CB 20.268 - 61 E N 117.869 - 61 E HN 10.435 - 61 E CA 55.568 - 61 E HA 4.753 - 61 E CB 30.578 - 61 E CG 36.668 - 62 R N 120.114 - 62 R HN 6.780 - 62 R CA 55.548 - 62 R HA 5.008 - 62 R CB 32.308 - 62 R CG 30.528 - 63 Y N 119.980 - 63 Y HN 9.128 - 63 Y CA 57.036 - 63 Y HA 5.678 - 63 Y CB 44.378 - 64 V N 120.214 - 64 V HN 8.878 - 64 V CA 60.853 - 64 V HA 4.999 - 64 V CB 34.718 - 65 V N 124.774 - 65 V HN 9.012 - 65 V CA 60.266 - 65 V HA 4.579 - 65 V CB 34.428 - 66 Q N 123.950 - 66 Q HN 9.022 - 66 Q CA 54.978 - 66 Q HA 5.496 - 66 Q CB 32.658 - 66 Q CG 35.308 - 67 S N 116.711 - 67 S HN 8.670 - 67 S CA 57.917 - 67 S HA 4.026 - 67 S CB 63.202 - 68 K N 125.585 - 68 K HN 8.655 - 68 K CA 59.385 - 68 K HA 4.117 - 68 K CB 32.958 - 68 K CG 24.738 - 69 D N 114.142 - 69 D HN 7.919 - 69 D CA 53.508 - 69 D HA 4.596 - 69 D CB 40.888 - 70 G N 109.003 - 70 G HN 8.219 - 70 G CA 45.878 - 70 G HA3 3.714 - 70 G HA2 4.124 - 71 R N 117.178 - 71 R HN 7.908 - 71 R CA 57.036 - 71 R HA 4.187 - 71 R CB 31.198 - 71 R CG 27.668 - 72 H N 115.776 - 72 H HN 8.026 - 72 H CA 54.388 - 72 H HA 5.265 - 72 H CB 32.078 - 73 E N 119.280 - 73 E HN 8.856 - 73 E CA 54.688 - 73 E HA 5.494 - 73 E CB 34.428 - 73 E CG 36.478 - 74 L N 124.885 - 74 L HN 9.141 - 74 L CA 54.688 - 74 L HA 4.560 - 74 L CB 45.578 - 74 L CG 27.378 - 75 R N 127.921 - 75 R HN 9.399 - 75 R CA 56.158 - 75 R HA 5.316 - 75 R CB 30.608 - 75 R CG 28.848 - 76 V N 117.178 - 76 V HN 9.048 - 76 V CA 58.504 - 76 V HA 5.556 - 76 V CB 37.068 - 77 R N 116.200 - 77 R HN 9.460 - 77 R CA 53.638 - 77 R HA 5.556 - 77 R CB 34.168 - 77 R CG 28.168 - 79 G N 109.003 - 79 G HN 8.473 - 79 G CA 46.468 - 79 G HA3 3.250 - 79 G HA2 4.324 - 80 G N 111.900 - 80 G HN 8.826 - 80 G CA 43.528 - 80 G HA3 4.017 - 80 G HA2 4.970 - 81 D N 122.906 - 81 D HN 8.861 - 81 D CA 56.744 - 81 D HA 4.625 - 81 D CB 40.858 - 82 G N 112.974 - 82 G HN 8.916 - 82 G CA 46.468 - 82 G HA3 3.256 - 82 G HA2 4.763 - 83 W N 110.172 - 83 W HN 8.563 - 83 W CA 56.742 - 83 W HA 5.042 - 83 W CB 30.308 - 84 S N 118.112 - 84 S HN 9.293 - 84 S CA 56.742 - 84 S HA 5.042 - 84 S CB 67.901 - 85 P CA 62.909 - 85 P HA 4.977 - 85 P CB 32.658 - 85 P CG 28.368 - 86 V N 125.586 - 86 V HN 8.277 - 86 V CA 63.496 - 86 V HA 3.983 - 86 V CB 31.778 - 87 K N 126.520 - 87 K HN 8.275 - 87 K CA 55.997 - 87 K HA 4.472 - 87 K CB 34.428 - 87 K CG 25.618 - 88 G N 108.771 - 88 G HN 8.292 - 88 G CA 44.408 - 88 G HA3 3.806 - 88 G HA2 4.263 - 89 E N 122.906 - 89 E HN 8.659 - 89 E CA 57.623 - 89 E HA 4.262 - 89 E CB 29.438 - 89 E CG 35.888 - 90 G N 114.499 - 90 G HN 9.050 - 90 G CA 45.748 - 90 G HA3 3.815 - 90 G HA2 3.994 - 91 G N 108.070 - 91 G HN 7.837 - 91 G CA 46.378 - 91 G HA3 3.459 - 91 G HA2 3.796 - 92 K N 121.300 - 92 K HN 8.282 - 92 K CA 55.588 - 92 K HA 4.892 - 92 K CB 35.598 - 93 G N 114.842 - 93 G HN 8.820 - 93 G CA 46.168 - 93 G HA3 3.888 - 93 G HA2 5.111 - 94 V N 110.872 - 94 V HN 9.383 - 94 V CA 58.210 - 94 V HA 5.586 - 94 V CB 30.018 - 95 S N 115.954 - 95 S HN 9.749 - 95 S CA 56.742 - 95 S HA 6.145 - 95 S CB 67.314 - 96 R N 120.681 - 96 R HN 8.407 - 96 R CA 51.748 - 96 R HA 5.307 - 96 R CB 37.068 - 97 P CA 62.028 - 97 P HA 5.119 - 97 P CB 32.658 - 97 P CG 26.788 - 98 G N 113.098 - 98 G HN 8.471 - 98 G CA 46.998 - 98 G HA3 3.750 - 98 G HA2 4.738 - 99 Q N 117.178 - 99 Q HN 8.069 - 99 Q CA 55.278 - 99 Q HA 3.944 - 99 Q CB 30.308 - 99 Q CG 34.718 - 100 E N 123.262 - 100 E HN 10.030 - 100 E CA 57.036 - 100 E HA 4.450 - 100 E CB 29.428 - 100 E CG 35.598 - 101 E N 121.148 - 101 E HN 8.766 - 101 E CA 59.385 - 101 E HA 4.445 - 101 E CB 31.198 - 101 E CG 37.358 - 102 Q N 113.308 - 102 Q HN 7.731 - 102 Q CA 53.808 - 102 Q HA 5.730 - 102 Q CB 33.538 - 102 Q CG 34.128 - 103 V N 115.310 - 103 V HN 7.771 - 103 V CA 59.385 - 103 V HA 4.541 - 103 V CB 35.888 - 104 F N 119.280 - 104 F HN 8.384 - 104 F CA 56.448 - 104 F HA 5.696 - 104 F CB 42.098 - 105 F N 116.711 - 105 F HN 8.481 - 105 F CA 56.448 - 105 F HA 4.970 - 105 F CB 41.078 - 106 D N 117.769 - 106 D HN 8.784 - 106 D CA 53.508 - 106 D HA 5.514 - 106 D CB 45.878 - 107 V N 120.681 - 107 V HN 8.518 - 107 V CA 61.734 - 107 V HA 4.489 - 107 V CB 32.468 - 108 M N 126.176 - 108 M HN 9.228 - 108 M CA 53.508 - 108 M HA 5.466 - 108 M CB 38.278 - 108 M CG 32.368 - 109 A N 123.950 - 109 A HN 9.244 - 109 A CA 53.508 - 109 A HA 4.214 - 109 A CB 19.153 - 110 D N 126.520 - 110 D HN 8.369 - 110 D CA 52.338 - 110 D HA 5.016 - 110 D CB 41.468 - 111 G N 113.675 - 111 G HN 8.867 - 111 G CA 43.818 - 111 G HA3 3.566 - 111 G HA2 4.263 - 112 N N 119.980 - 112 N HN 8.542 - 112 N CA 53.508 - 112 N HA 5.059 - 112 N CB 37.948 - 113 Q N 123.484 - 113 Q HN 8.987 - 113 Q CA 55.568 - 113 Q HA 4.763 - 113 Q CB 35.888 - 114 D N 123.250 - 114 D HN 8.440 - 114 D CA 53.508 - 114 D HA 5.418 - 114 D CB 41.468 - 115 I N 123.373 - 115 I HN 8.962 - 115 I CA 58.798 - 115 I HA 4.628 - 115 I CB 39.418 - 116 A N 126.754 - 116 A HN 7.966 - 116 A CA 49.698 - 116 A HA 4.537 - 116 A CB 17.823 - 117 P CA 63.202 - 117 P HA 4.200 - 117 P CB 32.368 - 117 P CG 27.968 - 118 G N 110.639 - 118 G HN 8.769 - 118 G CA 44.998 - 118 G HA3 3.923 - 118 G HA2 4.108 - 119 E N 119.514 - 119 E HN 8.059 - 119 E CA 54.878 - 119 E HA 5.246 - 119 E CB 33.248 - 119 E CG 37.658 - 120 Y N 125.119 - 120 Y HN 9.194 - 120 Y CA 56.661 - 120 Y HA 4.589 - 120 Y CB 40.008 - 121 R N 124.885 - 121 R HN 8.601 - 121 R CA 55.418 - 121 R HA 4.809 - 121 R CB 32.258 - 122 F N 118.813 - 122 F HN 8.280 - 122 F CA 54.978 - 122 F HA 5.206 - 122 F CB 41.768 - 123 S N 116.944 - 123 S HN 9.060 - 123 S CA 56.448 - 123 S HA 5.260 - 123 S CB 64.083 - 124 V N 126.520 - 124 V HN 9.030 - 124 V CA 60.008 - 124 V HA 4.556 - 124 V CB 35.308 - 125 G N 112.040 - 125 G HN 7.861 - 125 G CA 42.548 - 125 G HA3 2.199 - 125 G HA2 4.605 - 126 G N 103.632 - 126 G HN 7.367 - 126 G CA 45.578 - 126 G HA3 3.002 - 126 G HA2 4.278 - 127 A N 120.447 - 127 A HN 9.295 - 127 A CA 51.458 - 127 A HA 5.003 - 127 A CB 23.852 - 128 c N 121.382 - 128 c HN 8.838 - 128 c CA 54.688 - 128 c HA 4.739 - 128 c CB 42.728 - 129 V HA 4.222 - 131 P CA 62.321 - 131 P HA 4.222 - 131 P CB 32.958 - 131 P CG 21.428 - 132 Q N 125.119 - 132 Q HN 8.493 - 132 Q CA 55.928 - 132 Q HA 4.368 - 132 Q CB 31.258 - 133 E N 119.526 - 133 E HN 8.559 - 133 E CA 56.482 - 133 E HA 4.421 - 133 E CB 30.128 - 134 D N 121.382 - 134 D HN 8.395 - 134 D CA 54.388 - 134 D HA 4.671 - 134 D CB 41.768 - 135 N N 118.579 - 135 N HN 8.258 - 135 N CA 53.808 - 135 N HA 4.760 - 135 N CB 38.828 - 136 K N 121.999 - 136 K HN 8.240 - 136 K CA 56.742 - 136 K HA 4.375 - 136 K CB 33.248 - 136 K CG 29.518 - 137 Q N 117.964 - 137 Q HN 7.822 - 137 Q CA 56.448 - 137 Q HA 4.361 - 137 Q CB 29.428 - 137 Q CG 34.508 - 138 G N 120.837 - 138 G HN 8.497 - 138 G CA 45.678 - 138 G HA3 3.863 - 138 G HA2 3.863 - 139 F N 119.980 - 139 F HN 8.025 - 139 F CA 57.329 - 139 F HA 4.759 - 139 F CB 40.238 - 140 T N 119.980 - 140 T HN 8.135 - 140 T CA 59.289 - 140 T CB 69.818 - 141 P CA 62.909 - 141 P HA 4.457 - 141 P CB 32.078 - 141 P CG 27.668 - 142 S N 116.711 - 142 S HN 8.441 - 142 S CA 58.504 - 142 S HA 4.697 - 142 S CB 64.377 - 143 G N 110.638 - 143 G HN 8.473 - 143 G CA 45.878 - 143 G HA3 4.220 - 143 G HA2 4.571 - 144 T N 117.178 - 144 T HN 8.798 - 144 T CA 59.679 - 144 T HA 4.813 - 144 T CB 69.957 - 145 T N 116.944 - 145 T HN 8.243 - 145 T CA 60.560 - 145 T HA 5.375 - 145 T CB 71.828 - 146 G N 111.573 - 146 G HN 8.946 - 146 G CA 44.918 - 146 G HA3 3.404 - 146 G HA2 4.565 - 147 T N 113.441 - 147 T HN 8.385 - 147 T CA 59.972 - 147 T HA 5.552 - 147 T CB 72.012 - 148 T N 116.711 - 148 T HN 8.332 - 148 T CA 60.689 - 148 T HA 4.642 - 148 T CB 68.488 - 149 K N 120.681 - 149 K HN 8.109 - 149 K CA 54.878 - 149 K HA 5.219 - 149 K CB 36.038 - 149 K CG 24.498 - 150 L N 126.754 - 150 L HN 9.069 - 150 L CA 53.808 - 150 L HA 4.906 - 150 L CB 46.168 - 150 L CG 27.668 - 151 T N 124.885 - 151 T HN 8.794 - 151 T CA 62.614 - 151 T HA 5.023 - 151 T CB 69.369 - 152 V N 130.023 - 152 V HN 9.211 - 152 V CA 61.441 - 152 V HA 4.764 - 152 V CB 34.128 - 153 T N 126.642 - 153 T HN 8.368 - 153 T CA 62.637 - 153 T CB 70.771 - -S2 -14 0.885871570699 E -15 0.88376902684 L -16 0.84214718183 H -17 0.80968109289 L -18 0.734956789704 E -25 0.797385870223 T -26 0.819885162119 Q -27 0.85017457476 L -28 0.869419185708 R -29 0.87042648772 D -30 0.800617754051 G -31 0.648759593855 A -32 0.62967633322 K -33 0.661692432123 V -34 0.825142621379 A -35 0.879405861555 T -36 0.915077369276 G -37 0.926091745559 R -38 0.9346480092 I -39 0.92431643906 I -40 0.903515717538 C -41 0.837608300556 R -42 0.784377720609 E -43 0.733164028107 A -44 0.735591967731 H -45 0.765754510917 T -46 0.829067717811 G -47 0.887870147549 F -48 0.914935382895 H -49 0.893640975227 V -50 0.849698589484 W -51 0.799417545758 M -52 0.77937804478 N -53 0.754533274437 E -54 0.742240960242 R -55 0.710876995422 Q -56 0.637495626626 V -58 0.635681375335 G -59 0.732384895166 R -60 0.795811432141 A -61 0.842918433037 E -62 0.877494195655 R -63 0.903599737877 Y -64 0.911054016085 V -65 0.899413520666 V -66 0.879475892654 Q -67 0.838782299322 S -68 0.801223118377 K -69 0.746473868277 D -70 0.729636183405 G -71 0.757227391941 R -72 0.819527045365 H -73 0.874180258481 E -74 0.892447894996 L -75 0.915809026128 R -76 0.937252548697 V -77 0.935922777189 R -79 0.89236686514 G -80 0.886497375689 G -81 0.888411497114 D -82 0.8825003696 G -83 0.864057607227 W -84 0.837608380554 S -85 0.801495254298 P -86 0.743418241206 V -87 0.70542355471 K -88 0.68714740006 G -89 0.711135690385 E -90 0.734748883921 G -91 0.779297532881 G -92 0.832317718701 K -93 0.895135355644 G -94 0.93659456519 V -95 0.941397209649 S -96 0.926389250911 R -97 0.891105770393 P -98 0.850460150123 G -99 0.81417314096 Q -100 0.827388481166 E -101 0.863274438313 E -102 0.917880975643 Q -103 0.9235482362 V -104 0.918269389722 F -105 0.897063589335 F -106 0.894605540836 D -107 0.878342030744 V -108 0.874717760457 M -109 0.846349615258 A -110 0.832215391765 D -111 0.820983862308 G -112 0.820425033076 N -113 0.836686947102 Q -114 0.839322331561 D -115 0.83020160017 I -116 0.74857691478 A -117 0.724032624024 P -118 0.722780849143 G -119 0.793062726802 E -120 0.829413894099 Y -121 0.864209443497 R -122 0.884269192483 F -123 0.907575203743 S -124 0.918512009405 V -125 0.920909570218 G -126 0.916219648692 G -127 0.913877370608 A -128 0.912156993975 C -129 0.892952574959 V -131 0.736288921641 P -132 0.657204449595 Q -133 0.58116781413 E -134 0.541909461503 D -135 0.442426913863 N -136 0.449946252941 K -137 0.481832297066 Q -138 0.604241680775 G -139 0.593978241173 F -140 0.578493799643 T -141 0.563912707849 P -142 0.624200001846 S -143 0.711109274077 G -144 0.814705007953 T -145 0.866149971556 T -146 0.873349465926 G -147 0.880857789368 T -148 0.877594495133 T -149 0.875186840497 K -150 0.864173715321 L -151 0.859796180921 T -152 0.864430514773 V -153 0.866230671219 T - -pH -7.00 diff --git a/train_model/shifts/5952.tab b/train_model/shifts/5952.tab deleted file mode 100644 index dde70b4..0000000 --- a/train_model/shifts/5952.tab +++ /dev/null @@ -1,576 +0,0 @@ -REMARK 1 M CA 55.896 42.807 24.500 -REMARK 1 M HA 3.898 42.807 24.500 -REMARK 1 M CB 35.602 42.807 24.500 -REMARK 1 M CG 29.795 42.807 24.500 -REMARK 23 K N 116.807 45.590 24.500 -REMARK 23 K HN 7.562 45.590 24.500 -REMARK 23 K CA 57.106 45.590 24.500 -REMARK 23 K HA 4.296 45.590 24.500 -REMARK 23 K CB 31.986 45.590 24.500 -REMARK 23 K CG 22.050 45.590 24.500 -REMARK 23 K C 176.638 45.590 24.500 -REMARK 24 H N 119.389 43.897 24.500 -REMARK 24 H HN 8.079 43.897 24.500 -REMARK 24 H CA 54.776 43.897 24.500 -REMARK 24 H HA 5.212 43.897 24.500 -REMARK 24 H CB 29.806 43.897 24.500 -REMARK 24 H C 176.343 43.897 24.500 -REMARK 45 K CA 56.136 48.080 24.500 -REMARK 45 K HA 4.437 48.080 24.500 -REMARK 45 K CB 32.496 48.080 24.500 -REMARK 45 K CG 22.370 48.080 24.500 -REMARK 45 K C 176.309 48.080 24.500 -REMARK 46 S N 117.008 39.240 24.500 -REMARK 46 S HN 8.044 39.240 24.500 -REMARK 46 S CA 58.034 39.240 24.500 -REMARK 46 S HA 4.509 39.240 24.500 -REMARK 46 S CB 64.017 39.240 24.500 -REMARK 46 S C 172.482 39.240 24.500 -REMARK 80 S N 122.551 45.407 24.500 -REMARK 80 S HN 9.098 45.407 24.500 -REMARK 80 S CA 58.288 45.407 24.500 -REMARK 80 S HA 4.991 45.407 24.500 -REMARK 80 S CB 63.186 45.407 24.500 -REMARK 80 S C 172.447 45.407 24.500 - -DATA SEQUENCE MTPIVHLKGD ANTLKCLRYR FKKHCTLYTA VSSTWHWTGH NVKHKSAIVT -DATA SEQUENCE LTYDSEWQRD QFLSQVKIPK TITVSTGFMS I - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 T N 122.599 - 2 T HN 8.878 - 2 T CA 60.523 - 2 T HA 5.056 - 2 T CB 71.906 - 2 T C 172.309 - 3 P CA 62.675 - 3 P HA 4.581 - 3 P CB 31.360 - 3 P CG 27.269 - 3 P C 175.676 - 4 I N 114.527 - 4 I HN 8.306 - 4 I CA 58.845 - 4 I HA 5.945 - 4 I CB 44.313 - 4 I C 177.155 - 5 V N 121.019 - 5 V HN 8.708 - 5 V CA 60.711 - 5 V HA 4.780 - 5 V CB 36.866 - 5 V C 175.068 - 6 H N 121.959 - 6 H HN 8.848 - 6 H CA 53.896 - 6 H HA 5.705 - 6 H CB 34.111 - 6 H C 174.846 - 7 L N 123.720 - 7 L HN 9.425 - 7 L CA 52.326 - 7 L HA 5.197 - 7 L CB 42.856 - 7 L C 175.119 - 8 K N 120.358 - 8 K HN 8.673 - 8 K CA 53.996 - 8 K HA 5.582 - 8 K CB 35.186 - 8 K C 176.049 - 9 G N 110.469 - 9 G HN 8.550 - 9 G CA 45.103 - 9 G HA3 4.369 - 9 G HA2 4.022 - 9 G C 170.699 - 10 D N 121.798 - 10 D HN 8.294 - 10 D CA 53.976 - 10 D HA 4.603 - 10 D CB 42.551 - 10 D C 176.585 - 11 A N 127.045 - 11 A HN 9.004 - 11 A CA 55.616 - 11 A HA 3.832 - 11 A CB 18.316 - 11 A C 179.826 - 12 N N 117.719 - 12 N HN 8.765 - 12 N CA 56.405 - 12 N HA 4.541 - 12 N CB 37.658 - 12 N CG 176.466 - 12 N C 177.942 - 13 T N 120.279 - 13 T HN 8.234 - 13 T CA 66.476 - 13 T HA 3.974 - 13 T CB 67.536 - 13 T C 176.833 - 14 L N 121.249 - 14 L HN 8.164 - 14 L CA 58.056 - 14 L HA 3.808 - 14 L CB 41.346 - 14 L CG 26.336 - 14 L C 177.992 - 15 K N 119.709 - 15 K HN 7.972 - 15 K CA 59.686 - 15 K HA 3.872 - 15 K CB 31.916 - 15 K CG 24.916 - 15 K C 178.909 - 16 C N 117.719 - 16 C HN 7.542 - 16 C CA 62.112 - 16 C HA 4.261 - 16 C CB 26.246 - 16 C C 177.522 - 17 L N 121.129 - 17 L HN 8.146 - 17 L CA 57.016 - 17 L HA 3.836 - 17 L CB 41.485 - 17 L C 176.799 - 18 R N 117.103 - 18 R HN 7.954 - 18 R CA 59.376 - 18 R HA 3.177 - 18 R CB 29.716 - 18 R CG 28.027 - 18 R C 178.319 - 19 Y N 117.119 - 19 Y HN 7.348 - 19 Y CA 60.766 - 19 Y HA 4.299 - 19 Y CB 37.616 - 19 Y C 178.480 - 20 R N 119.789 - 20 R HN 7.724 - 20 R CA 58.576 - 20 R HA 4.233 - 20 R CB 29.826 - 20 R CG 27.431 - 20 R C 179.210 - 21 F N 116.585 - 21 F HN 8.359 - 21 F CA 56.440 - 21 F HA 4.988 - 21 F CB 36.496 - 21 F C 178.379 - 22 K N 121.442 - 22 K HN 7.802 - 22 K CA 59.476 - 22 K HA 4.392 - 22 K CB 31.796 - 22 K CG 24.703 - 22 K C 178.206 - 25 C N 116.112 - 25 C HN 7.481 - 25 C CA 60.105 - 25 C HA 4.152 - 25 C CB 27.071 - 25 C C 174.312 - 26 T N 110.235 - 26 T HN 7.834 - 26 T CA 62.436 - 26 T HA 4.487 - 26 T CB 68.384 - 26 T C 175.712 - 27 L N 120.839 - 27 L HN 8.250 - 27 L CA 54.346 - 27 L HA 4.640 - 27 L CB 43.206 - 27 L C 173.045 - 28 Y N 110.748 - 28 Y HN 6.953 - 28 Y CA 55.986 - 28 Y HA 4.617 - 28 Y CB 39.246 - 28 Y C 173.999 - 29 T N 113.293 - 29 T HN 8.910 - 29 T CA 62.936 - 29 T HA 4.284 - 29 T CB 68.366 - 29 T C 174.320 - 30 A N 123.668 - 30 A HN 7.388 - 30 A CA 51.526 - 30 A HA 4.844 - 30 A CB 22.196 - 30 A C 174.082 - 31 V N 117.023 - 31 V HN 8.935 - 31 V CA 58.846 - 31 V HA 5.541 - 31 V CB 34.396 - 31 V C 175.098 - 32 S N 128.459 - 32 S HN 9.980 - 32 S CA 59.103 - 32 S HA 5.354 - 32 S CB 66.746 - 32 S C 174.852 - 33 S N 113.989 - 33 S HN 8.697 - 33 S CA 58.516 - 33 S HA 4.390 - 33 S CB 63.396 - 33 S C 173.939 - 34 T N 118.659 - 34 T HN 8.990 - 34 T CA 62.947 - 34 T HA 4.804 - 34 T CB 68.247 - 34 T C 175.029 - 35 W N 130.151 - 35 W HN 9.672 - 35 W CA 54.834 - 35 W HA 4.865 - 35 W CB 31.546 - 35 W C 171.782 - 36 H N 111.547 - 36 H HN 8.071 - 36 H CA 54.526 - 36 H HA 4.318 - 36 H CB 31.936 - 36 H C 173.921 - 37 W N 120.389 - 37 W HN 8.822 - 37 W CA 56.143 - 37 W HA 5.280 - 37 W CB 31.146 - 37 W C 176.875 - 38 T N 115.669 - 38 T HN 8.868 - 38 T CA 60.516 - 38 T HA 4.904 - 38 T CB 71.078 - 38 T C 174.069 - 39 G CA 44.713 - 39 G HA3 4.553 - 39 G HA2 4.144 - 40 H N 120.699 - 40 H HN 8.243 - 40 H CA 55.516 - 40 H HA 4.752 - 40 H CB 30.746 - 40 H C 175.139 - 41 N CA 52.876 - 41 N HA 4.735 - 41 N CB 37.916 - 41 N CG 177.446 - 41 N C 174.774 - 42 V N 119.399 - 42 V HN 7.690 - 42 V CA 62.122 - 42 V HA 4.093 - 42 V CB 32.496 - 42 V C 176.079 - 43 K CA 56.696 - 43 K HA 4.281 - 43 K CB 32.486 - 43 K CG 24.506 - 44 H CA 57.016 - 44 H HA 4.687 - 44 H CB 30.686 - 44 H C 175.799 - 47 A N 126.410 - 47 A HN 8.255 - 47 A CA 50.986 - 47 A HA 4.526 - 47 A CB 20.247 - 47 A C 175.302 - 48 I N 119.902 - 48 I HN 8.495 - 48 I CA 60.178 - 48 I HA 4.828 - 48 I CB 40.446 - 48 I C 174.694 - 49 V N 122.309 - 49 V HN 8.458 - 49 V CA 61.796 - 49 V HA 4.011 - 49 V CB 36.246 - 49 V C 173.895 - 50 T N 125.305 - 50 T HN 9.246 - 50 T CA 61.075 - 50 T HA 5.618 - 50 T CB 70.528 - 50 T C 173.763 - 51 L N 126.964 - 51 L HN 9.288 - 51 L CA 55.324 - 51 L HA 5.507 - 51 L CB 44.907 - 51 L CG 29.186 - 51 L C 175.631 - 52 T N 108.255 - 52 T HN 8.157 - 52 T CA 58.620 - 52 T HA 5.026 - 52 T CB 70.812 - 52 T C 172.978 - 53 Y N 115.902 - 53 Y HN 7.330 - 53 Y CA 56.952 - 53 Y HA 4.925 - 53 Y CB 42.899 - 53 Y C 175.649 - 54 D N 120.228 - 54 D HN 9.479 - 54 D CA 55.053 - 54 D HA 4.663 - 54 D CB 41.963 - 54 D C 176.378 - 55 S N 106.690 - 55 S HN 7.539 - 55 S CA 56.691 - 55 S HA 4.856 - 55 S CB 65.386 - 55 S C 174.458 - 56 E N 122.536 - 56 E HN 9.594 - 56 E CA 60.487 - 56 E HA 3.802 - 56 E CB 29.228 - 56 E CG 38.216 - 56 E C 177.862 - 57 W N 120.680 - 57 W HN 8.436 - 57 W CA 60.927 - 57 W HA 4.448 - 57 W CB 28.357 - 57 W C 177.895 - 58 Q N 121.705 - 58 Q HN 8.345 - 58 Q CA 59.164 - 58 Q HA 3.613 - 58 Q CB 29.684 - 58 Q CG 33.876 - 58 Q C 177.149 - 59 R N 118.784 - 59 R HN 7.353 - 59 R CA 59.146 - 59 R HA 2.989 - 59 R CB 29.656 - 59 R CG 24.376 - 59 R C 176.992 - 60 D N 119.397 - 60 D HN 8.114 - 60 D CA 57.051 - 60 D HA 4.356 - 60 D CB 39.578 - 60 D C 179.773 - 61 Q N 121.135 - 61 Q HN 8.031 - 61 Q CA 58.222 - 61 Q HA 3.844 - 61 Q CB 28.156 - 61 Q CG 32.501 - 61 Q C 178.216 - 62 F N 121.492 - 62 F HN 8.694 - 62 F CA 62.130 - 62 F HA 3.958 - 62 F CB 38.026 - 62 F C 176.574 - 63 L N 116.579 - 63 L HN 8.432 - 63 L CA 56.483 - 63 L HA 4.112 - 63 L CB 40.986 - 63 L CG 27.046 - 63 L C 178.785 - 64 S N 112.728 - 64 S HN 7.798 - 64 S CA 59.666 - 64 S HA 4.418 - 64 S CB 63.476 - 64 S C 175.474 - 65 Q N 118.538 - 65 Q HN 7.648 - 65 Q CA 56.746 - 65 Q HA 4.281 - 65 Q CB 30.356 - 65 Q CG 34.131 - 65 Q C 176.026 - 66 V N 119.889 - 66 V HN 7.738 - 66 V CA 61.836 - 66 V HA 3.643 - 66 V CB 31.106 - 66 V C 174.488 - 67 K N 125.699 - 67 K HN 8.113 - 67 K CA 55.396 - 67 K HA 4.269 - 67 K CB 31.600 - 67 K CG 24.346 - 67 K C 175.617 - 68 I N 127.409 - 68 I HN 8.534 - 68 I CA 56.766 - 68 I HA 4.579 - 68 I CB 39.006 - 68 I C 174.719 - 69 P CA 62.661 - 69 P HA 4.606 - 69 P CB 32.658 - 69 P CG 26.806 - 69 P C 177.338 - 70 K N 119.509 - 70 K HN 8.727 - 70 K CA 57.775 - 70 K HA 4.372 - 70 K CB 31.696 - 70 K CG 24.846 - 70 K C 176.668 - 71 T N 106.027 - 71 T HN 7.140 - 71 T CA 61.576 - 71 T HA 4.250 - 71 T CB 68.146 - 71 T C 174.193 - 72 I N 125.693 - 72 I HN 7.863 - 72 I CA 56.688 - 72 I HA 4.801 - 72 I CB 37.106 - 72 I C 174.910 - 73 T N 122.169 - 73 T HN 9.006 - 73 T CA 61.866 - 73 T HA 4.534 - 73 T CB 70.012 - 73 T C 173.448 - 74 V N 127.880 - 74 V HN 8.819 - 74 V CA 61.556 - 74 V HA 4.723 - 74 V CB 33.308 - 74 V C 176.122 - 75 S N 123.847 - 75 S HN 9.138 - 75 S CA 56.685 - 75 S HA 5.169 - 75 S CB 65.112 - 75 S C 173.209 - 76 T N 113.959 - 76 T HN 8.685 - 76 T CA 59.402 - 76 T HA 4.963 - 76 T CB 70.252 - 76 T C 173.721 - 77 G N 108.142 - 77 G HN 7.445 - 77 G CA 45.526 - 77 G HA3 4.183 - 77 G HA2 4.323 - 77 G C 172.095 - 78 F N 120.571 - 78 F HN 9.058 - 78 F CA 56.417 - 78 F HA 5.698 - 78 F CB 44.970 - 78 F C 174.162 - 79 M N 119.026 - 79 M HN 9.303 - 79 M CA 55.444 - 79 M HA 5.239 - 79 M CB 38.626 - 79 M C 174.449 - 81 I N 130.531 - 81 I HN 8.346 - 81 I CA 62.116 - 81 I HA 4.391 - 81 I CB 39.556 - 81 I C 180.229 - -S2 -2 0.864696121652 T -3 0.878341340532 P -4 0.90702926397 I -5 0.907222516899 V -6 0.908369255193 H -7 0.900122686472 L -8 0.886946170846 K -9 0.864625242417 G -10 0.854176537689 D -11 0.86484656515 A -12 0.879417106513 N -13 0.891678526288 T -14 0.890537079705 L -15 0.889013600964 K -16 0.89097922632 C -17 0.892172208609 L -18 0.899720838023 R -19 0.894511472649 Y -20 0.887739808062 R -21 0.875711520133 F -22 0.864818069847 K -25 0.834990627587 C -26 0.838674919013 T -27 0.846077990913 L -28 0.852825271725 Y -29 0.862493912445 T -30 0.886897605816 A -31 0.897575944706 V -32 0.874284846491 S -33 0.855505857739 S -34 0.851415922907 T -35 0.869564879706 W -36 0.860319502009 H -37 0.847258253812 W -38 0.816646490717 T -39 0.76951245506 G -40 0.64343786065 H -41 0.53628393487 N -42 0.513200690519 V -43 0.575524218227 K -44 0.695168328977 H -47 0.823635785588 A -48 0.84678667349 I -49 0.867352790281 V -50 0.893435468017 T -51 0.898939942454 L -52 0.891322491402 T -53 0.871441352847 Y -54 0.867366127149 D -55 0.873242337866 S -56 0.885949076668 E -57 0.88921890433 W -58 0.897454020073 Q -59 0.905029419214 R -60 0.909545440778 D -61 0.892932085202 Q -62 0.864654764335 F -63 0.802513753223 L -64 0.752277594601 S -65 0.708508486892 Q -66 0.725283935746 V -67 0.740791275982 K -68 0.767017620205 I -69 0.743498546062 P -70 0.766995290674 K -71 0.794084896225 T -72 0.848085666663 I -73 0.849213027708 T -74 0.856603266319 V -75 0.855708349644 S -76 0.866543538918 T -77 0.868672675568 G -78 0.881898968953 F -79 0.882352501903 M -81 0.866242339394 I - -pH -6.50 diff --git a/train_model/shifts/5955.tab b/train_model/shifts/5955.tab deleted file mode 100644 index e239d41..0000000 --- a/train_model/shifts/5955.tab +++ /dev/null @@ -1,328 +0,0 @@ - -DATA SEQUENCE GSPSSSDYSD LQRVKQELLE EVKKELQKVK EEIIEAFVQE LRKRGSP - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 G N 108.700 - 1 G CA 45.200 - 1 G HA2 4.020 - 1 G HA3 4.020 - 1 G C 176.800 - 2 S N 119.700 - 2 S HN 7.860 - 2 S CA 56.500 - 2 S HA 4.370 - 3 P CA 62.900 - 3 P CB 34.500 - 4 S N 117.900 - 4 S HN 8.780 - 4 S CA 58.700 - 4 S HA 4.770 - 4 S CB 64.100 - 4 S C 176.600 - 5 S N 117.900 - 5 S HN 8.510 - 5 S CA 58.300 - 5 S HA 4.530 - 5 S CB 63.900 - 5 S C 174.800 - 6 S N 117.800 - 6 S HN 8.410 - 6 S CA 58.600 - 6 S HA 4.500 - 6 S CB 64.000 - 6 S C 174.800 - 7 D N 122.400 - 7 D HN 7.730 - 7 D CA 54.700 - 7 D HA 4.620 - 7 D CB 41.200 - 7 D C 174.200 - 8 Y N 121.200 - 8 Y HN 7.320 - 8 Y CA 58.900 - 8 Y HA 4.450 - 8 Y CB 38.600 - 8 Y C 176.400 - 9 S N 116.700 - 9 S HN 8.310 - 9 S CA 60.000 - 9 S HA 4.290 - 9 S CB 63.500 - 9 S C 176.500 - 10 D N 122.900 - 10 D HN 8.480 - 10 D CA 57.000 - 10 D HA 4.530 - 10 D CB 40.600 - 10 D C 175.900 - 11 L N 120.400 - 11 L HN 8.110 - 11 L CA 58.000 - 11 L HA 3.960 - 11 L CB 41.900 - 11 L C 177.800 - 12 Q N 117.400 - 12 Q HN 8.020 - 12 Q CA 58.800 - 12 Q HA 3.870 - 12 Q CB 27.700 - 12 Q CG 33.700 - 12 Q C 178.300 - 13 R N 120.300 - 13 R HN 7.930 - 13 R CA 59.500 - 13 R HA 4.080 - 13 R CB 29.700 - 13 R C 178.600 - 14 V N 119.400 - 14 V HN 8.020 - 14 V CA 66.600 - 14 V HA 3.720 - 14 V CB 31.200 - 14 V C 178.700 - 15 K N 120.500 - 15 K HN 8.230 - 15 K CA 60.400 - 15 K HA 3.720 - 15 K CB 31.400 - 15 K C 177.200 - 16 Q N 117.400 - 16 Q HN 7.920 - 16 Q CA 58.800 - 16 Q HA 4.020 - 16 Q CB 28.100 - 16 Q CG 33.400 - 16 Q C 177.200 - 17 E N 119.600 - 17 E HN 8.400 - 17 E CA 59.500 - 17 E HA 4.080 - 17 E CB 30.100 - 17 E C 178.800 - 18 L N 119.100 - 18 L HN 8.680 - 18 L CA 58.200 - 18 L HA 4.010 - 18 L CB 42.500 - 18 L C 179.500 - 19 L N 118.600 - 19 L HN 8.280 - 19 L CA 58.400 - 19 L HA 3.870 - 19 L CB 41.400 - 19 L C 178.500 - 20 E N 118.100 - 20 E HN 8.210 - 20 E CA 58.700 - 20 E HA 4.020 - 20 E CB 29.200 - 20 E CG 36.000 - 20 E C 178.700 - 21 E N 118.700 - 21 E HN 8.090 - 21 E CA 59.400 - 21 E HA 4.180 - 21 E CB 29.900 - 21 E C 176.600 - 22 V N 120.800 - 22 V HN 8.840 - 22 V CA 67.600 - 22 V HA 3.450 - 22 V CB 31.100 - 22 V C 179.800 - 23 K N 119.500 - 23 K HN 8.640 - 23 K CA 61.600 - 23 K HA 3.810 - 23 K CB 30.900 - 23 K C 177.700 - 24 K N 119.100 - 24 K HN 7.710 - 24 K CA 59.800 - 24 K HA 4.050 - 24 K CB 32.500 - 24 K CG 25.200 - 24 K C 179.100 - 25 E N 120.500 - 25 E HN 8.060 - 25 E CA 58.500 - 25 E HA 4.150 - 25 E CB 28.600 - 25 E C 179.800 - 26 L N 119.800 - 26 L HN 8.740 - 26 L CA 57.700 - 26 L HA 4.010 - 26 L CB 41.800 - 26 L C 179.400 - 27 Q N 118.100 - 27 Q HN 7.930 - 27 Q CA 58.800 - 27 Q HA 3.910 - 27 Q CB 27.800 - 27 Q C 178.200 - 28 K N 119.400 - 28 K HN 7.530 - 28 K CA 59.500 - 28 K HA 4.100 - 28 K CB 32.500 - 28 K C 177.900 - 29 V N 118.500 - 29 V HN 8.060 - 29 V CA 66.300 - 29 V HA 3.810 - 29 V CB 31.500 - 29 V C 179.000 - 30 K N 117.100 - 30 K HN 8.110 - 30 K HA 4.770 - 31 E N 121.000 - 31 E HN 8.340 - 31 E CA 60.300 - 31 E HA 3.720 - 31 E CB 31.300 - 31 E C 177.200 - 32 E N 116.600 - 32 E HN 7.950 - 32 E CA 59.700 - 32 E HA 3.930 - 32 E CB 29.300 - 32 E C 177.400 - 33 I N 119.100 - 33 I HN 8.220 - 33 I CA 59.600 - 33 I HA 4.060 - 33 I CB 30.500 - 33 I C 179.700 - 34 I N 121.300 - 34 I HN 8.620 - 34 I CA 66.200 - 34 I HA 3.550 - 34 I CB 38.000 - 34 I C 180.200 - 35 E N 118.000 - 35 E HN 8.180 - 35 E CA 59.400 - 35 E HA 4.030 - 35 E CB 29.200 - 35 E C 177.400 - 36 A N 120.300 - 36 A HN 7.860 - 36 A CA 55.100 - 36 A HA 4.220 - 36 A CB 18.600 - 36 A C 178.600 - 37 F N 118.400 - 37 F HN 8.300 - 37 F CA 59.800 - 37 F HA 4.180 - 37 F CB 38.300 - 37 F C 180.700 - 38 V N 121.100 - 38 V HN 8.570 - 38 V CA 67.400 - 38 V HA 3.360 - 38 V CB 31.500 - 38 V C 177.300 - 39 Q N 117.300 - 39 Q HN 8.310 - 39 Q CA 58.900 - 39 Q HA 3.970 - 39 Q CB 28.100 - 39 Q CG 33.900 - 39 Q C 178.800 - 40 E N 118.800 - 40 E HN 7.980 - 40 E CA 58.500 - 40 E HA 4.110 - 40 E CB 29.100 - 40 E C 179.200 - 41 L N 119.300 - 41 L HN 8.320 - 41 L CA 57.700 - 41 L HA 4.030 - 41 L CB 41.700 - 41 L C 179.500 - 42 R N 118.000 - 42 R HN 8.000 - 42 R CA 58.400 - 42 R HA 4.140 - 42 R CB 30.200 - 42 R C 179.600 - 43 K N 119.200 - 43 K HN 7.670 - 43 K CA 57.900 - 43 K HA 4.160 - 43 K CB 32.700 - 43 K C 178.100 - 44 R N 119.000 - 44 R HN 7.820 - 44 R CA 56.400 - 44 R HA 4.350 - 44 R CB 30.600 - 44 R C 177.400 - 45 G N 109.500 - 45 G HN 8.180 - 45 G CA 45.300 - 45 G HA2 3.980 - 45 G HA3 3.980 - 45 G C 176.800 - 46 S N 115.300 - 46 S HN 7.880 - 46 S CA 55.800 - 46 S HA 4.690 - 46 S CB 64.400 - 46 S C 172.800 - -S2 -1 0.295065332444 G -2 0.293942060467 S -3 0.303386681955 P -4 0.355062211364 S -5 0.423693687256 S -6 0.514924612324 S -7 0.587698103569 D -8 0.678634347069 Y -9 0.759326813448 S -10 0.811822499134 D -11 0.846935305756 L -12 0.874066295092 Q -13 0.885650126909 R -14 0.893166069624 V -15 0.890061760509 K -16 0.883901472367 Q -17 0.879900704165 E -18 0.8770629005 L -19 0.872398261724 L -20 0.878828799597 E -21 0.890156342236 E -22 0.909607566409 V -23 0.910969810983 K -24 0.901389595087 K -25 0.888708946249 E -26 0.879352491688 L -27 0.880289352409 Q -28 0.886098895072 K -29 0.8977768808 V -30 0.905440075014 K -31 0.904703983492 E -32 0.906358590289 E -33 0.908030969138 I -34 0.909541385297 I -35 0.898701646676 E -36 0.890965671993 A -37 0.892471041641 F -38 0.898600486863 V -39 0.896492650972 Q -40 0.885104485031 E -41 0.867139237649 L -42 0.832995646505 R -43 0.77377196923 K -44 0.688693884658 R -45 0.623276095125 G -46 0.588819769763 S - -pH -6.00 diff --git a/train_model/shifts/5958.tab b/train_model/shifts/5958.tab deleted file mode 100644 index b13c9e1..0000000 --- a/train_model/shifts/5958.tab +++ /dev/null @@ -1,642 +0,0 @@ - -DATA SEQUENCE MPSEKTFKQR RTFEQRVEDV RLIREQHPTK IPVIIERYKG EKQLPVLDKT -DATA SEQUENCE KFLVPDHVNM SELIKIIRRR LQLNANQAFF LLVNGHSMVS VSTPISEVYE -DATA SEQUENCE SEKDEDGFLY MVYASQETFG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 5 K HA 4.520 - 5 K HN 8.270 - 5 K C 177.230 - 5 K CA 56.120 - 5 K N 122.010 - 6 T HA 4.460 - 6 T HN 8.460 - 6 T C 175.530 - 6 T CA 61.230 - 6 T N 115.000 - 7 F HA 4.000 - 7 F HN 10.330 - 7 F C 177.610 - 7 F CA 63.620 - 7 F N 125.490 - 8 K HA 3.900 - 8 K HN 8.780 - 8 K C 177.440 - 8 K CA 59.830 - 8 K N 114.610 - 9 Q HA 4.190 - 9 Q HN 7.400 - 9 Q C 177.550 - 9 Q CA 56.980 - 9 Q N 113.640 - 10 R HA 4.240 - 10 R HN 7.910 - 10 R C 175.500 - 10 R CA 57.450 - 10 R N 118.490 - 11 R HA 4.690 - 11 R HN 7.390 - 11 R C 175.870 - 11 R CA 53.730 - 11 R N 120.380 - 13 F HA 4.060 - 13 F HN 9.250 - 13 F C 176.480 - 13 F CA 62.920 - 13 F N 123.380 - 14 E HA 3.810 - 14 E HN 8.970 - 14 E C 179.330 - 14 E CA 60.630 - 14 E N 115.590 - 15 Q HA 4.000 - 15 Q HN 7.700 - 15 Q C 178.360 - 15 Q CA 58.780 - 15 Q N 119.260 - 16 R HA 4.280 - 16 R HN 8.630 - 16 R C 177.360 - 16 R CA 61.390 - 16 R N 121.670 - 17 V HA 3.810 - 17 V HN 8.360 - 17 V C 179.730 - 17 V CA 65.970 - 17 V N 118.330 - 18 E HA 4.300 - 18 E HN 7.450 - 18 E C 177.830 - 18 E CA 58.490 - 18 E N 120.970 - 19 D HA 4.410 - 19 D HN 8.570 - 19 D C 179.560 - 19 D CA 57.490 - 19 D N 121.460 - 20 V HA 3.120 - 20 V HN 8.030 - 20 V C 177.290 - 20 V CA 67.060 - 20 V N 120.010 - 21 R HA 3.850 - 21 R HN 8.080 - 21 R C 179.640 - 21 R CA 60.050 - 21 R N 121.890 - 22 L HA 4.080 - 22 L HN 8.100 - 22 L C 179.940 - 22 L CA 58.200 - 22 L N 119.280 - 23 I HA 3.750 - 23 I HN 8.190 - 23 I C 177.780 - 23 I CA 65.870 - 23 I N 121.570 - 24 R HA 4.020 - 24 R HN 8.670 - 24 R C 178.420 - 24 R CA 58.200 - 24 R N 118.630 - 25 E HA 4.060 - 25 E HN 7.610 - 25 E C 178.250 - 25 E CA 58.710 - 25 E N 116.890 - 26 Q HA 3.990 - 26 Q HN 7.900 - 26 Q C 176.130 - 26 Q CA 57.700 - 26 Q N 116.290 - 27 H HA 5.010 - 27 H HN 8.690 - 27 H C 173.240 - 27 H CA 53.030 - 27 H N 117.050 - 29 T HA 4.620 - 29 T HN 7.890 - 29 T C 172.700 - 29 T CA 61.080 - 29 T N 107.470 - 30 K HA 4.930 - 30 K HN 7.470 - 30 K C 174.660 - 30 K CA 53.230 - 30 K N 117.520 - 31 I HA 4.160 - 31 I HN 9.440 - 31 I C 174.560 - 31 I CA 55.260 - 31 I N 123.240 - 32 P HA 4.930 - 32 P C 173.880 - 32 P CA 61.700 - 33 V HA 5.130 - 33 V HN 8.960 - 33 V C 173.840 - 33 V CA 60.380 - 33 V N 126.690 - 34 I HA 4.730 - 34 I HN 8.860 - 34 I C 175.150 - 34 I CA 56.430 - 34 I N 128.830 - 35 I HA 4.870 - 35 I HN 8.890 - 35 I C 175.070 - 35 I CA 60.370 - 35 I N 125.830 - 36 E HA 4.860 - 36 E HN 8.290 - 36 E C 173.660 - 36 E CA 54.080 - 36 E N 123.420 - 37 R HA 2.740 - 37 R HN 8.920 - 37 R C 176.290 - 37 R CA 56.570 - 37 R N 123.580 - 38 Y HA 4.410 - 38 Y HN 8.650 - 38 Y C 177.210 - 38 Y CA 57.710 - 38 Y N 129.140 - 39 K HA 3.870 - 39 K HN 8.560 - 39 K C 176.340 - 39 K CA 58.840 - 39 K N 130.530 - 40 G HA2 3.310 - 40 G HN 5.390 - 40 G HA3 4.030 - 40 G C 173.460 - 40 G CA 44.690 - 40 G N 104.550 - 41 E HA 4.310 - 41 E HN 7.470 - 41 E C 176.340 - 41 E CA 56.400 - 41 E N 123.120 - 42 K HA 4.690 - 42 K HN 8.270 - 42 K CA 55.780 - 42 K N 123.350 - 43 Q HA 4.540 - 43 Q HN 8.390 - 43 Q C 177.210 - 43 Q CA 57.650 - 43 Q N 119.430 - 44 L HA 4.740 - 44 L HN 9.190 - 44 L C 174.340 - 44 L CA 53.130 - 44 L N 121.080 - 45 P HA 4.730 - 45 P C 175.850 - 45 P CA 62.110 - 46 V HA 3.910 - 46 V HN 8.430 - 46 V C 175.370 - 46 V CA 62.900 - 46 V N 118.580 - 47 L HA 4.440 - 47 L HN 7.880 - 47 L C 176.400 - 47 L CA 54.690 - 47 L N 128.960 - 48 D HA 4.380 - 48 D HN 8.670 - 48 D C 174.780 - 48 D CA 55.040 - 48 D N 121.920 - 49 K HA 4.480 - 49 K HN 7.280 - 49 K C 174.070 - 49 K CA 55.530 - 49 K N 119.530 - 50 T HA 4.810 - 50 T HN 8.190 - 50 T C 172.140 - 50 T CA 63.170 - 50 T N 115.250 - 51 K HA 4.820 - 51 K HN 7.420 - 51 K C 175.010 - 51 K CA 55.310 - 51 K N 121.950 - 52 F HA 4.450 - 52 F HN 9.770 - 52 F C 173.370 - 52 F CA 56.770 - 52 F N 126.790 - 53 L HA 4.800 - 53 L HN 8.540 - 53 L C 176.220 - 53 L CA 52.990 - 53 L N 123.280 - 54 V HA 4.440 - 54 V HN 8.840 - 54 V C 173.430 - 54 V CA 59.760 - 54 V N 127.180 - 55 P HA 4.470 - 55 P C 176.930 - 55 P CA 64.350 - 56 D HA 3.880 - 56 D HN 8.390 - 56 D C 176.430 - 56 D CA 56.380 - 56 D N 119.830 - 57 H HA 4.870 - 57 H HN 7.460 - 57 H C 176.630 - 57 H CA 55.920 - 57 H N 114.550 - 58 V HA 4.160 - 58 V HN 7.050 - 58 V C 175.230 - 58 V CA 61.780 - 58 V N 118.970 - 59 N HA 5.230 - 59 N HN 8.440 - 59 N C 176.500 - 59 N CA 51.250 - 59 N N 120.390 - 60 M HA 4.370 - 60 M HN 8.150 - 60 M C 178.070 - 60 M CA 57.200 - 60 M N 117.960 - 61 S HA 4.080 - 61 S HN 8.570 - 61 S C 176.860 - 61 S CA 61.710 - 61 S N 114.190 - 62 E HA 4.130 - 62 E HN 7.940 - 62 E C 178.500 - 62 E CA 58.740 - 62 E N 123.040 - 63 L HA 4.090 - 63 L HN 7.750 - 63 L C 177.850 - 63 L CA 57.760 - 63 L N 121.030 - 64 I HA 3.380 - 64 I HN 8.400 - 64 I C 177.180 - 64 I CA 66.570 - 64 I N 118.950 - 65 K HA 3.740 - 65 K HN 7.470 - 65 K C 179.170 - 65 K CA 60.530 - 65 K N 118.460 - 66 I HA 3.600 - 66 I HN 7.920 - 66 I C 178.870 - 66 I CA 65.620 - 66 I N 119.910 - 67 I HA 3.440 - 67 I HN 8.110 - 67 I C 177.600 - 67 I CA 63.550 - 67 I N 120.610 - 68 R HA 3.030 - 68 R HN 8.500 - 68 R C 178.580 - 68 R CA 60.800 - 68 R N 118.980 - 69 R HA 4.150 - 69 R HN 7.630 - 69 R C 180.180 - 69 R CA 58.790 - 69 R N 116.520 - 70 R HA 4.070 - 70 R HN 8.000 - 70 R C 178.580 - 70 R CA 59.140 - 70 R N 122.480 - 71 L HA 4.100 - 71 L HN 7.820 - 71 L C 174.840 - 71 L CA 55.110 - 71 L N 116.610 - 72 Q HA 3.850 - 72 Q HN 7.710 - 72 Q C 175.620 - 72 Q CA 56.360 - 72 Q N 114.880 - 73 L HA 4.280 - 73 L HN 7.540 - 73 L C 178.590 - 73 L CA 54.390 - 73 L N 115.330 - 74 N HA 4.720 - 74 N HN 8.980 - 74 N C 176.510 - 74 N CA 52.740 - 74 N N 121.700 - 77 Q HA 4.300 - 77 Q HN 7.560 - 77 Q C 175.010 - 77 Q CA 55.930 - 77 Q N 120.580 - 78 A HA 4.200 - 78 A HN 8.730 - 78 A C 176.380 - 78 A CA 52.850 - 78 A N 130.530 - 79 F HA 4.470 - 79 F HN 7.570 - 79 F C 171.770 - 79 F CA 58.970 - 79 F N 119.190 - 80 F HA 4.460 - 80 F HN 8.500 - 80 F C 172.880 - 80 F CA 56.680 - 80 F N 125.940 - 81 L HA 4.940 - 81 L HN 8.320 - 81 L C 174.650 - 81 L CA 53.260 - 81 L N 121.400 - 82 L HA 4.730 - 82 L HN 9.210 - 82 L C 177.560 - 82 L CA 53.950 - 82 L N 124.550 - 83 V HA 4.320 - 83 V HN 8.920 - 83 V C 176.260 - 83 V CA 62.490 - 83 V N 125.930 - 84 N HA 4.420 - 84 N HN 9.700 - 84 N C 174.790 - 84 N CA 54.880 - 84 N N 125.830 - 85 G HA2 3.410 - 85 G HN 8.340 - 85 G HA3 4.130 - 85 G C 173.500 - 85 G CA 45.880 - 85 G N 101.560 - 86 H HA 4.990 - 86 H HN 7.810 - 86 H C 174.000 - 86 H CA 55.100 - 86 H N 116.580 - 87 S HA 4.720 - 87 S HN 8.600 - 87 S C 174.890 - 87 S CA 58.270 - 87 S N 117.440 - 88 M HA 4.820 - 88 M HN 9.160 - 88 M C 176.330 - 88 M CA 55.090 - 88 M N 125.820 - 89 V HA 4.210 - 89 V HN 8.430 - 89 V C 176.070 - 89 V CA 62.330 - 89 V N 121.440 - 90 S HA 4.630 - 90 S HN 8.470 - 90 S C 176.910 - 90 S CA 57.750 - 90 S N 118.070 - 91 V HA 4.140 - 91 V HN 8.410 - 91 V CA 63.970 - 91 V N 119.970 - 92 S HA 4.610 - 92 S HN 8.120 - 92 S C 174.280 - 92 S CA 57.940 - 92 S N 114.910 - 93 T HA 4.420 - 93 T HN 7.550 - 93 T C 172.300 - 93 T CA 61.820 - 93 T N 120.380 - 94 P HA 4.570 - 94 P C 178.730 - 94 P CA 63.420 - 95 I HA 3.960 - 95 I HN 9.300 - 95 I C 176.640 - 95 I CA 63.460 - 95 I N 125.690 - 96 S HA 4.050 - 96 S HN 8.660 - 96 S C 176.630 - 96 S CA 61.700 - 96 S N 117.390 - 97 E HA 4.290 - 97 E HN 7.210 - 97 E C 179.280 - 97 E CA 58.790 - 97 E N 123.100 - 98 V HA 3.800 - 98 V HN 7.440 - 98 V C 177.720 - 98 V CA 65.870 - 98 V N 120.940 - 99 Y HA 4.020 - 99 Y HN 8.960 - 99 Y C 176.040 - 99 Y CA 62.670 - 99 Y N 118.950 - 100 E HA 3.870 - 100 E HN 7.530 - 100 E C 178.000 - 100 E CA 59.070 - 100 E N 114.260 - 101 S HA 4.530 - 101 S HN 7.460 - 101 S C 176.640 - 101 S CA 60.450 - 101 S N 108.970 - 102 E HA 4.780 - 102 E HN 8.450 - 102 E C 176.740 - 102 E CA 55.560 - 102 E N 116.590 - 104 D HA 4.760 - 104 D HN 9.040 - 104 D C 177.430 - 104 D CA 53.860 - 104 D N 123.750 - 105 E HA 4.190 - 105 E HN 8.880 - 105 E C 177.450 - 105 E CA 59.630 - 105 E N 125.390 - 106 D HA 4.180 - 106 D HN 9.950 - 106 D C 176.180 - 106 D CA 54.860 - 106 D N 118.820 - 107 G HA2 3.440 - 107 G HN 7.970 - 107 G HA3 4.510 - 107 G C 175.190 - 107 G CA 45.140 - 107 G N 106.080 - 108 F HA 4.690 - 108 F HN 9.820 - 108 F C 174.670 - 108 F CA 60.240 - 108 F N 124.030 - 109 L HA 5.030 - 109 L HN 8.060 - 109 L C 173.820 - 109 L CA 53.180 - 109 L N 120.490 - 110 Y HA 5.030 - 110 Y HN 9.470 - 110 Y C 176.710 - 110 Y CA 59.150 - 110 Y N 126.990 - 111 M HA 5.470 - 111 M HN 9.560 - 111 M C 175.540 - 111 M CA 54.280 - 111 M N 118.780 - 112 V HA 6.030 - 112 V HN 8.700 - 112 V C 174.980 - 112 V CA 58.830 - 112 V N 118.560 - 113 Y HA 6.160 - 113 Y HN 8.270 - 113 Y C 173.380 - 113 Y CA 54.200 - 113 Y N 119.000 - 114 A HA 4.790 - 114 A HN 8.510 - 114 A C 176.040 - 114 A CA 51.220 - 114 A N 119.820 - 115 S HA 4.530 - 115 S HN 9.830 - 115 S C 172.840 - 115 S CA 58.690 - 115 S N 114.610 - -S2 -5 0.710041570961 K -6 0.761177101247 T -7 0.876496727594 F -8 0.872915804702 K -9 0.845876740371 Q -10 0.826554860788 R -11 0.843011430682 R -13 0.903954444863 F -14 0.911124671904 E -15 0.901945210484 Q -16 0.891033096644 R -17 0.89112227242 V -18 0.898621359787 E -19 0.913251724183 D -20 0.915038080392 V -21 0.911056667246 R -22 0.895536805436 L -23 0.886601073689 I -24 0.876221859579 R -25 0.857937434329 E -26 0.816094221179 Q -27 0.783441304065 H -29 0.834556776578 T -30 0.884538896507 K -31 0.901671092895 I -32 0.91540539962 P -33 0.919419470599 V -34 0.912996892091 I -35 0.897177478092 I -36 0.877637179828 E -37 0.862823466169 R -38 0.845840922707 Y -39 0.827583641277 K -40 0.799514695482 G -41 0.766198562808 E -42 0.752591054427 K -43 0.758901811351 Q -44 0.76277325945 L -45 0.751650578149 P -46 0.727120641403 V -47 0.744564067903 L -48 0.780217629903 D -49 0.832835110763 K -50 0.854686843186 T -51 0.858330616796 K -52 0.85109468434 F -53 0.824737703792 L -54 0.818538516598 V -55 0.816515548443 P -56 0.835379673556 D -57 0.824266142 H -58 0.807698992452 V -59 0.810252441191 N -60 0.827600021998 M -61 0.853157970233 S -62 0.862973241661 E -63 0.87924275896 L -64 0.901404169481 I -65 0.914459273284 K -66 0.921459220281 I -67 0.921027633366 I -68 0.922241209102 R -69 0.905064451468 R -70 0.875384857698 R -71 0.842655358305 L -72 0.806321297247 Q -73 0.763578044505 L -74 0.690382058188 N -77 0.607650262683 Q -78 0.679706812475 A -79 0.779269317371 F -80 0.832670464995 F -81 0.852427182039 L -82 0.829095161595 L -83 0.800594528239 V -84 0.775847340908 N -85 0.727830217365 G -86 0.676828148267 H -87 0.601011283386 S -88 0.595380855719 M -89 0.598354001889 V -90 0.652744539837 S -91 0.66895252291 V -92 0.706016699864 S -93 0.740368341643 T -94 0.792756371848 P -95 0.836268131885 I -96 0.866365917762 S -97 0.882111223633 E -98 0.892681444192 V -99 0.897608470806 Y -100 0.890424503478 E -101 0.859399358199 S -102 0.818257929184 E -104 0.813550880859 D -105 0.840559044403 E -106 0.8516260611 D -107 0.861921727834 G -108 0.873918837741 F -109 0.891985515367 L -110 0.906506178499 Y -111 0.923871252399 M -112 0.93626066663 V -113 0.930963350781 Y -114 0.894894735258 A -115 0.873411682437 S - -pH -7.00 diff --git a/train_model/shifts/5967.tab b/train_model/shifts/5967.tab deleted file mode 100644 index 4f3a01c..0000000 --- a/train_model/shifts/5967.tab +++ /dev/null @@ -1,452 +0,0 @@ -REMARK 40 G HN 8.419 13.860 8.224 -REMARK 40 G N 106.701 13.860 8.224 -REMARK 40 G CA 44.340 13.860 8.224 -REMARK 80 T HN 8.278 13.810 8.224 -REMARK 80 T N 120.161 13.810 8.224 -REMARK 80 T CA 56.900 13.810 8.224 -REMARK 80 T CB 70.340 13.810 8.224 -REMARK 81 P CA 63.910 14.290 8.224 -REMARK 81 P CB 32.090 14.290 8.224 - -DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI -DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 P CA 62.220 - 1 P CB 32.470 - 2 Q HN 8.797 - 2 Q N 120.891 - 2 Q CA 55.950 - 2 Q CB 29.460 - 3 I HN 8.431 - 3 I N 124.031 - 3 I CA 61.030 - 3 I CB 38.760 - 4 T HN 8.268 - 4 T N 120.141 - 4 T CA 61.560 - 4 T CB 69.660 - 5 L HN 8.231 - 5 L N 125.721 - 5 L CA 55.240 - 5 L CB 42.160 - 6 W HN 7.945 - 6 W N 121.611 - 6 W CA 56.890 - 6 W CB 29.550 - 7 K HN 8.127 - 7 K N 122.581 - 7 K CA 56.150 - 7 K CB 32.630 - 8 R HN 7.969 - 8 R N 122.801 - 8 R CA 56.210 - 8 R CB 31.740 - 9 P CA 62.780 - 9 P CB 32.330 - 10 L HN 7.951 - 10 L N 122.811 - 10 L CA 54.000 - 10 L CB 43.630 - 11 V HN 9.221 - 11 V N 120.231 - 11 V CA 59.400 - 11 V CB 35.420 - 12 T HN 8.384 - 12 T N 118.411 - 12 T CA 62.780 - 12 T CB 69.470 - 13 I HN 9.262 - 13 I N 121.561 - 13 I CA 58.250 - 13 I CB 41.210 - 14 K HN 8.555 - 14 K N 121.141 - 14 K CA 54.800 - 14 K CB 35.300 - 15 I HN 8.973 - 15 I N 125.381 - 15 I CA 59.180 - 15 I CB 40.520 - 16 G HN 9.611 - 16 G N 118.501 - 16 G CA 47.110 - 17 G HN 8.864 - 17 G N 106.011 - 17 G CA 45.010 - 18 Q HN 8.020 - 18 Q N 120.401 - 18 Q CA 54.310 - 18 Q CB 31.280 - 19 L HN 8.488 - 19 L N 123.841 - 19 L CA 54.210 - 19 L CB 42.560 - 20 K HN 9.030 - 20 K N 123.921 - 20 K CA 53.840 - 20 K CB 37.590 - 21 E HN 8.617 - 21 E N 119.881 - 21 E CA 54.890 - 21 E CB 31.780 - 22 A HN 9.441 - 22 A N 125.721 - 22 A CA 50.890 - 22 A CB 24.610 - 23 L HN 8.700 - 23 L N 120.671 - 23 L CA 53.250 - 23 L CB 44.270 - 24 L HN 8.475 - 24 L N 122.261 - 24 L CA 54.060 - 24 L CB 40.390 - 25 D HN 8.956 - 25 D N 125.211 - 25 D CA 52.490 - 25 D CB 42.960 - 26 T HN 8.204 - 26 T N 114.511 - 26 T CA 63.550 - 26 T CB 68.630 - 27 G HN 8.794 - 27 G N 109.361 - 27 G CA 45.000 - 28 A HN 7.377 - 28 A N 125.231 - 28 A CA 50.680 - 28 A CB 20.190 - 29 D HN 8.716 - 29 D N 122.101 - 29 D CA 57.070 - 29 D CB 41.660 - 30 D HN 7.616 - 30 D N 116.101 - 30 D CA 53.230 - 30 D CB 43.860 - 31 T HN 8.727 - 31 T N 120.101 - 31 T CA 62.980 - 31 T CB 70.670 - 32 V HN 8.835 - 32 V N 128.311 - 32 V CA 59.800 - 32 V CB 34.260 - 33 I HN 9.104 - 33 I N 126.251 - 33 I CA 56.930 - 33 I CB 40.440 - 34 E HN 8.149 - 34 E N 121.061 - 34 E CA 55.220 - 34 E CB 30.300 - 35 E HN 7.209 - 35 E N 116.101 - 35 E CA 58.150 - 35 E CB 30.130 - 36 M HN 7.037 - 36 M N 120.941 - 36 M CA 54.650 - 36 M CB 34.020 - 37 S HN 8.563 - 37 S N 116.231 - 37 S CA 57.460 - 37 S CB 62.730 - 38 L HN 7.638 - 38 L N 127.221 - 38 L CA 51.750 - 39 P CA 62.640 - 39 P CB 32.290 - 41 R HN 8.456 - 41 R N 119.581 - 41 R CA 56.060 - 41 R CB 31.130 - 42 W HN 7.466 - 42 W N 118.671 - 42 W CA 53.980 - 42 W CB 31.100 - 43 K HN 8.435 - 43 K N 118.761 - 43 K CA 53.760 - 44 P CA 62.980 - 44 P CB 32.400 - 45 K HN 8.587 - 45 K N 122.591 - 45 K CA 55.490 - 45 K CB 36.690 - 46 M HN 8.409 - 46 M N 122.851 - 46 M CA 53.850 - 46 M CB 33.910 - 47 I HN 8.932 - 47 I N 119.231 - 47 I CA 59.390 - 47 I CB 41.960 - 48 G HN 8.641 - 48 G N 110.511 - 48 G CA 45.340 - 49 G HN 7.621 - 49 G N 111.101 - 49 G CA 44.510 - 50 I HN 8.567 - 50 I N 122.721 - 50 I CA 62.940 - 50 I CB 37.360 - 51 G HN 8.720 - 51 G N 113.401 - 51 G CA 45.010 - 52 G HN 7.545 - 52 G N 108.921 - 52 G CA 44.500 - 53 F HN 8.455 - 53 F N 120.431 - 53 F CA 57.900 - 53 F CB 40.840 - 54 I HN 9.251 - 54 I N 120.131 - 54 I CA 59.830 - 54 I CB 41.640 - 55 K HN 8.434 - 55 K N 125.531 - 55 K CA 56.350 - 55 K CB 32.830 - 56 V HN 8.980 - 56 V N 117.511 - 56 V CA 58.270 - 56 V CB 35.440 - 57 R HN 8.916 - 57 R N 119.621 - 57 R CA 55.460 - 57 R CB 32.270 - 58 Q HN 9.685 - 58 Q N 124.351 - 58 Q CA 55.640 - 58 Q CB 29.890 - 59 Y HN 9.300 - 59 Y N 129.881 - 59 Y CA 57.490 - 59 Y CB 40.990 - 60 D HN 8.868 - 60 D N 121.151 - 60 D CA 53.780 - 60 D CB 43.250 - 61 Q HN 8.906 - 61 Q N 115.171 - 61 Q CA 56.460 - 61 Q CB 26.880 - 62 I HN 8.681 - 62 I N 121.871 - 62 I CA 57.570 - 62 I CB 37.010 - 63 I HN 8.076 - 63 I N 125.181 - 63 I CA 60.900 - 63 I CB 38.640 - 64 I HN 9.065 - 64 I N 128.191 - 64 I CA 59.390 - 64 I CB 41.340 - 65 E HN 8.501 - 65 E N 124.691 - 65 E CA 54.520 - 65 E CB 31.920 - 66 I HN 9.094 - 66 I N 126.361 - 66 I CA 60.890 - 66 I CB 40.050 - 67 A HN 9.221 - 67 A N 132.491 - 67 A CA 53.130 - 67 A CB 17.150 - 68 G HN 8.553 - 68 G N 103.181 - 68 G CA 45.270 - 69 H HN 8.152 - 69 H N 119.611 - 69 H CA 54.140 - 69 H CB 30.050 - 70 K HN 8.906 - 70 K N 125.271 - 70 K CA 57.140 - 70 K CB 33.680 - 71 A HN 8.952 - 71 A N 128.191 - 71 A CA 50.650 - 71 A CB 23.210 - 72 I HN 8.643 - 72 I N 118.861 - 72 I CA 58.750 - 72 I CB 41.280 - 73 G HN 8.951 - 73 G N 114.621 - 73 G CA 46.140 - 74 T HN 8.602 - 74 T N 119.051 - 74 T CA 63.220 - 74 T CB 70.200 - 75 V HN 9.156 - 75 V N 125.591 - 75 V CA 60.700 - 75 V CB 35.940 - 76 L HN 8.456 - 76 L N 125.451 - 76 L CA 52.740 - 76 L CB 41.480 - 77 V HN 9.170 - 77 V N 123.051 - 77 V CA 60.130 - 77 V CB 34.740 - 78 G HN 9.185 - 78 G N 115.881 - 78 G CA 45.740 - 79 P CA 63.250 - 79 P CB 29.090 - 83 N HN 8.652 - 83 N N 125.761 - 83 N CA 53.440 - 83 N CB 38.340 - 84 I HN 9.379 - 84 I N 125.381 - 84 I CA 59.970 - 84 I CB 42.110 - 85 I HN 9.018 - 85 I N 126.211 - 85 I CA 58.260 - 85 I CB 35.300 - 86 G HN 8.377 - 86 G N 114.841 - 86 G CA 43.250 - 87 R HN 9.101 - 87 R N 117.251 - 87 R CA 59.690 - 87 R CB 31.160 - 88 N HN 8.123 - 88 N N 116.091 - 88 N CA 56.610 - 88 N CB 36.450 - 89 L HN 7.227 - 89 L N 118.161 - 89 L CA 55.840 - 89 L CB 42.080 - 90 L HN 8.005 - 90 L N 118.791 - 90 L CA 57.780 - 90 L CB 41.410 - 91 T HN 8.096 - 91 T N 111.041 - 91 T CA 64.360 - 91 T CB 68.990 - 92 Q HN 7.460 - 92 Q N 118.731 - 92 Q CA 56.990 - 92 Q CB 29.810 - 93 I HN 7.271 - 93 I N 114.261 - 93 I CA 61.000 - 93 I CB 38.200 - 94 G HN 7.819 - 94 G N 111.291 - 94 G CA 45.490 - 95 A HN 7.675 - 95 A N 129.381 - 95 A CA 53.320 - 95 A CB 20.350 - -S2 -1 0.284924083694 P -2 0.309930359459 Q -3 0.353810206394 I -4 0.401632114284 T -5 0.424903820694 L -6 0.494945213074 W -7 0.574720985946 K -8 0.694830837642 R -9 0.749703061284 P -10 0.813452419588 L -11 0.866538755242 V -12 0.873710935188 T -13 0.893374666249 I -14 0.891794394519 K -15 0.890122101392 I -16 0.868216797611 G -17 0.819849001698 G -18 0.81899190085 Q -19 0.821028028975 L -20 0.872810737596 K -21 0.878628038353 E -22 0.891738456792 A -23 0.876461535987 L -24 0.859178145007 L -25 0.825259602287 D -26 0.801277691907 T -27 0.814867574768 G -28 0.853606904155 A -29 0.894494343586 D -30 0.900047790719 D -31 0.903424971473 T -32 0.907036176723 V -33 0.905793201304 I -34 0.875572253863 E -35 0.849854081277 E -36 0.82590384231 M -37 0.805933621294 S -38 0.782561813643 L -39 0.712239898016 P -41 0.739236393961 R -42 0.821092824567 W -43 0.808955316444 K -44 0.799163249122 P -45 0.810660651419 K -46 0.834872354344 M -47 0.85234269064 I -48 0.826362456761 G -49 0.809760493327 G -50 0.775918034234 I -51 0.720151224325 G -52 0.721854146197 G -53 0.720588964071 F -54 0.804002854172 I -55 0.827195984047 K -56 0.882116482098 V -57 0.857880435464 R -58 0.849259233839 Q -59 0.839088402065 Y -60 0.861970321056 D -61 0.866238175596 Q -62 0.875817454033 I -63 0.855823074102 I -64 0.856860073638 I -65 0.832816670969 E -66 0.805891964236 I -67 0.766192049791 A -68 0.725113535444 G -69 0.747100982928 H -70 0.790610162682 K -71 0.865239449839 A -72 0.873769942395 I -73 0.868130915459 G -74 0.865655470143 T -75 0.88213486362 V -76 0.896823755088 L -77 0.903981194863 V -78 0.893760707267 G -79 0.854960057676 P -83 0.722831374013 N -84 0.858406497138 I -85 0.905598434226 I -86 0.911687706256 G -87 0.904375527833 R -88 0.894653831201 N -89 0.871579112858 L -90 0.854534735235 L -91 0.832959911917 T -92 0.797868807286 Q -93 0.765866186003 I -94 0.724375970324 G -95 0.715832065265 A - -pH -5.80 diff --git a/train_model/shifts/5981.tab b/train_model/shifts/5981.tab deleted file mode 100644 index 30522ac..0000000 --- a/train_model/shifts/5981.tab +++ /dev/null @@ -1,1261 +0,0 @@ -REMARK 1 V C 172.710 54.913 16.039 -REMARK 1 V CA 61.462 54.913 16.039 -REMARK 1 V CB 32.661 54.913 16.039 -REMARK 1 V HA 3.915 54.913 16.039 -REMARK 2 G C 173.547 35.973 16.039 -REMARK 2 G CA 45.453 35.973 16.039 -REMARK 2 G HN 8.983 35.973 16.039 -REMARK 2 G HA2 4.169 35.973 16.039 -REMARK 2 G HA3 3.905 35.973 16.039 -REMARK 2 G N 114.334 35.973 16.039 -REMARK 19 N C 174.914 27.037 16.039 -REMARK 19 N CA 54.185 27.037 16.039 -REMARK 19 N CB 37.520 27.037 16.039 -REMARK 19 N CG 177.918 27.037 16.039 -REMARK 19 N HN 10.751 27.037 16.039 -REMARK 19 N HA 4.393 27.037 16.039 -REMARK 19 N N 130.826 27.037 16.039 -REMARK 20 G C 172.613 27.097 16.039 -REMARK 20 G CA 45.821 27.097 16.039 -REMARK 20 G HN 9.339 27.097 16.039 -REMARK 20 G HA2 4.128 27.097 16.039 -REMARK 20 G HA3 3.473 27.097 16.039 -REMARK 20 G N 105.144 27.097 16.039 -REMARK 76 S C 175.049 27.733 16.039 -REMARK 76 S CA 59.145 27.733 16.039 -REMARK 76 S CB 65.428 27.733 16.039 -REMARK 76 S HN 7.983 27.733 16.039 -REMARK 76 S HA 5.136 27.733 16.039 -REMARK 76 S N 113.700 27.733 16.039 -REMARK 77 R C 177.045 45.383 16.039 -REMARK 77 R CA 57.309 45.383 16.039 -REMARK 77 R CB 30.264 45.383 16.039 -REMARK 77 R HN 11.047 45.383 16.039 -REMARK 77 R HA 4.556 45.383 16.039 -REMARK 77 R N 128.768 45.383 16.039 -REMARK 78 E C 178.205 52.273 16.039 -REMARK 78 E CA 57.321 52.273 16.039 -REMARK 78 E CB 32.418 52.273 16.039 -REMARK 78 E CG 36.200 52.273 16.039 -REMARK 78 E HN 8.335 52.273 16.039 -REMARK 78 E HA 4.349 52.273 16.039 -REMARK 78 E N 119.442 52.273 16.039 -REMARK 79 L C 177.045 39.890 16.039 -REMARK 79 L CA 55.535 39.890 16.039 -REMARK 79 L CB 42.530 39.890 16.039 -REMARK 79 L CG 27.220 39.890 16.039 -REMARK 79 L HN 8.409 39.890 16.039 -REMARK 79 L HA 4.188 39.890 16.039 -REMARK 79 L N 119.800 39.890 16.039 -REMARK 80 K C 176.020 37.233 16.039 -REMARK 80 K CA 56.373 37.233 16.039 -REMARK 80 K CB 33.554 37.233 16.039 -REMARK 80 K HN 8.793 37.233 16.039 -REMARK 80 K N 118.236 37.233 16.039 -REMARK 81 E CA 52.963 33.060 16.039 -REMARK 81 E CB 30.398 33.060 16.039 -REMARK 81 E HN 7.484 33.060 16.039 -REMARK 81 E HA 4.696 33.060 16.039 -REMARK 81 E N 116.601 33.060 16.039 -REMARK 91 R C 174.851 28.713 16.039 -REMARK 91 R CA 55.515 28.713 16.039 -REMARK 91 R CB 30.853 28.713 16.039 -REMARK 91 R CG 27.157 28.713 16.039 -REMARK 91 R HN 8.966 28.713 16.039 -REMARK 91 R HA 4.657 28.713 16.039 -REMARK 91 R N 119.677 28.713 16.039 -REMARK 92 S C 174.114 27.940 16.039 -REMARK 92 S CA 56.958 27.940 16.039 -REMARK 92 S CB 65.967 27.940 16.039 -REMARK 92 S HN 7.502 27.940 16.039 -REMARK 92 S HA 5.452 27.940 16.039 -REMARK 92 S N 109.233 27.940 16.039 -REMARK 93 L C 177.692 26.317 16.039 -REMARK 93 L CA 57.986 26.317 16.039 -REMARK 93 L CB 40.839 26.317 16.039 -REMARK 93 L CG 27.374 26.317 16.039 -REMARK 93 L HN 9.281 26.317 16.039 -REMARK 93 L HA 4.011 26.317 16.039 -REMARK 93 L N 123.729 26.317 16.039 -REMARK 94 D C 178.933 30.540 16.039 -REMARK 94 D CA 57.961 30.540 16.039 -REMARK 94 D CB 40.775 30.540 16.039 -REMARK 94 D HN 8.568 30.540 16.039 -REMARK 94 D HA 4.364 30.540 16.039 -REMARK 94 D N 117.619 30.540 16.039 -REMARK 95 D C 178.573 27.537 16.039 -REMARK 95 D CA 57.407 27.537 16.039 -REMARK 95 D CB 40.167 27.537 16.039 -REMARK 95 D HN 8.205 27.537 16.039 -REMARK 95 D HA 4.284 27.537 16.039 -REMARK 95 D N 119.812 27.537 16.039 -REMARK 99 L C 179.284 26.450 16.039 -REMARK 99 L CA 58.038 26.450 16.039 -REMARK 99 L CB 41.709 26.450 16.039 -REMARK 99 L CG 26.563 26.450 16.039 -REMARK 99 L HN 7.763 26.450 16.039 -REMARK 99 L HA 3.966 26.450 16.039 -REMARK 99 L N 122.458 26.450 16.039 -REMARK 100 T C 173.566 30.177 16.039 -REMARK 100 T CA 64.449 30.177 16.039 -REMARK 100 T CB 68.794 30.177 16.039 -REMARK 100 T HN 7.170 30.177 16.039 -REMARK 100 T HA 3.747 30.177 16.039 -REMARK 100 T N 104.850 30.177 16.039 -REMARK 101 E C 177.665 30.917 16.039 -REMARK 101 E CA 55.510 30.917 16.039 -REMARK 101 E CB 30.600 30.917 16.039 -REMARK 101 E HN 7.317 30.917 16.039 -REMARK 101 E N 116.876 30.917 16.039 -REMARK 102 Q CA 54.389 26.963 16.039 -REMARK 102 Q CB 27.289 26.963 16.039 -REMARK 102 Q HN 7.636 26.963 16.039 -REMARK 102 Q HA 4.516 26.963 16.039 -REMARK 102 Q N 121.672 26.963 16.039 -REMARK 128 P C 176.522 31.863 16.039 -REMARK 128 P CA 63.211 31.863 16.039 -REMARK 128 P CB 32.224 31.863 16.039 -REMARK 128 P HA 4.441 31.863 16.039 -REMARK 129 G C 173.548 32.500 16.039 -REMARK 129 G CA 44.064 32.500 16.039 -REMARK 129 G HA3 3.862 32.500 16.039 -REMARK 129 G HN 8.386 32.500 16.039 -REMARK 129 G HA2 4.307 32.500 16.039 -REMARK 129 G N 110.092 32.500 16.039 -REMARK 185 N C 173.503 33.973 16.039 -REMARK 185 N CA 53.682 33.973 16.039 -REMARK 185 N CB 39.958 33.973 16.039 -REMARK 185 N CG 176.632 33.973 16.039 -REMARK 185 N HN 8.838 33.973 16.039 -REMARK 185 N HA 4.713 33.973 16.039 -REMARK 185 N N 123.090 33.973 16.039 -REMARK 186 D CA 55.365 48.140 16.039 -REMARK 186 D CB 42.712 48.140 16.039 -REMARK 186 D HN 7.844 48.140 16.039 -REMARK 186 D HA 4.354 48.140 16.039 -REMARK 186 D N 126.620 48.140 16.039 - -DATA SEQUENCE VGSLNCIVAV SQNMGIGKNG DLPWPPLRNE FRYFQRMTTT SSVEGKQNLV -DATA SEQUENCE IMGKKTWFSI PEKNRPLKGR INLVLSRELK EPPQGAHFLS RSLDDALKLT -DATA SEQUENCE EQPELANKVD MVWIVGGSSV YKEAMNHPGH LKLFVTRIMQ DFESDTFFPE -DATA SEQUENCE IDLEKYKLLP EYPGVLSDVQ EEKGIKYKFE VYEKND - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 S C 172.091 - 3 S CA 57.909 - 3 S CB 64.073 - 3 S HN 7.982 - 3 S HA 4.421 - 3 S N 114.681 - 4 L C 174.762 - 4 L CA 54.473 - 4 L CB 43.789 - 4 L HN 8.318 - 4 L HA 4.629 - 4 L N 124.376 - 5 N C 174.717 - 5 N CA 51.608 - 5 N CB 41.596 - 5 N HN 8.016 - 5 N HA 5.743 - 5 N N 121.926 - 6 C C 172.766 - 6 C CA 57.547 - 6 C CB 30.308 - 6 C HN 9.546 - 6 C HA 5.726 - 6 C N 120.447 - 7 I C 173.485 - 7 I CA 59.073 - 7 I CB 42.475 - 7 I HN 9.231 - 7 I HA 6.365 - 7 I N 125.210 - 8 V C 171.084 - 8 V CA 60.902 - 8 V CB 36.518 - 8 V HN 9.409 - 8 V HA 4.961 - 8 V N 133.339 - 9 A C 174.905 - 9 A CA 51.084 - 9 A CB 20.822 - 9 A HN 9.733 - 9 A HA 5.291 - 9 A N 132.848 - 10 V C 174.303 - 10 V CA 58.065 - 10 V CB 35.831 - 10 V HN 9.020 - 10 V HA 5.415 - 10 V N 115.389 - 11 S C 177.522 - 11 S CA 58.466 - 11 S CB 65.010 - 11 S HN 9.166 - 11 S HA 5.176 - 11 S N 116.644 - 12 Q C 175.750 - 12 Q CA 59.448 - 12 Q CB 29.416 - 12 Q HN 8.165 - 12 Q HA 4.196 - 12 Q N 123.326 - 13 N C 172.990 - 13 N CA 52.913 - 13 N CB 35.190 - 13 N HN 9.153 - 13 N HA 4.888 - 13 N N 112.592 - 14 M C 175.481 - 14 M CA 55.604 - 14 M CB 26.488 - 14 M HN 8.208 - 14 M HA 4.466 - 14 M N 111.071 - 15 G C 174.474 - 15 G CA 45.803 - 15 G HN 8.184 - 15 G HA2 4.276 - 15 G HA3 3.928 - 15 G N 107.959 - 16 I C 174.824 - 16 I CA 60.484 - 16 I CB 41.447 - 16 I HN 8.596 - 16 I HA 5.063 - 16 I N 109.498 - 17 G C 171.381 - 17 G CA 44.662 - 17 G HN 7.132 - 17 G HA2 4.753 - 17 G HA3 3.815 - 17 G N 105.814 - 18 K C 175.103 - 18 K CA 55.846 - 18 K CB 34.477 - 18 K HN 8.894 - 18 K HA 4.344 - 18 K N 122.501 - 21 D C 176.036 - 21 D CA 51.569 - 21 D CB 44.445 - 21 D HN 7.711 - 21 D HA 5.008 - 21 D N 121.529 - 22 L CA 53.281 - 22 L CB 39.947 - 22 L CG 26.982 - 22 L HN 9.214 - 22 L HA 4.225 - 22 L N 122.210 - 24 W HN 5.171 - 24 W HA 4.314 - 24 W N 111.076 - 26 P C 176.793 - 26 P CA 63.598 - 26 P CB 31.874 - 26 P HA 4.059 - 27 L C 176.389 - 27 L CA 52.534 - 27 L CB 41.739 - 27 L CG 24.851 - 27 L HN 7.587 - 27 L HA 4.364 - 27 L N 127.311 - 28 R C 180.012 - 28 R CA 60.076 - 28 R CB 30.216 - 28 R CG 27.207 - 28 R HN 9.205 - 28 R HA 3.958 - 28 R N 126.962 - 29 N C 178.313 - 29 N CA 55.615 - 29 N CB 36.784 - 29 N CG 176.486 - 29 N HN 11.155 - 29 N HA 4.716 - 29 N N 121.524 - 30 E C 178.511 - 30 E CA 61.191 - 30 E CB 31.072 - 30 E HN 7.454 - 30 E HA 4.099 - 30 E N 130.061 - 31 F C 179.248 - 31 F CA 59.018 - 31 F CB 36.928 - 31 F HN 7.928 - 31 F HA 4.558 - 31 F N 116.748 - 32 R C 178.645 - 32 R CA 60.005 - 32 R CB 30.353 - 32 R CG 28.124 - 32 R HN 8.526 - 32 R HA 4.122 - 32 R N 121.081 - 33 Y C 176.065 - 33 Y CA 61.243 - 33 Y CB 37.460 - 33 Y HN 7.782 - 33 Y HA 4.172 - 33 Y N 123.840 - 34 F C 177.917 - 34 F CA 61.176 - 34 F CB 38.443 - 34 F HN 8.449 - 34 F HA 4.153 - 34 F N 120.695 - 35 Q C 177.620 - 35 Q CA 59.122 - 35 Q CB 28.350 - 35 Q CG 32.658 - 35 Q HN 8.817 - 35 Q HA 3.363 - 35 Q N 121.967 - 36 R C 179.591 - 36 R CA 59.890 - 36 R CB 30.218 - 36 R CG 27.313 - 36 R HN 8.284 - 36 R HA 3.798 - 36 R N 122.518 - 37 M C 177.432 - 37 M CA 55.950 - 37 M CB 29.531 - 37 M HN 8.378 - 37 M HA 3.911 - 37 M N 117.630 - 38 T C 176.910 - 38 T CA 62.746 - 38 T CB 69.692 - 38 T HN 6.540 - 38 T HA 1.961 - 38 T N 101.328 - 39 T C 175.768 - 39 T CA 64.934 - 39 T CB 68.775 - 39 T HN 7.315 - 39 T HA 3.910 - 39 T N 116.089 - 40 T C 174.042 - 40 T CA 65.573 - 40 T CB 68.488 - 40 T HN 7.093 - 40 T HA 3.908 - 40 T N 117.561 - 41 S C 175.022 - 41 S CA 56.637 - 41 S CB 64.759 - 41 S HN 8.791 - 41 S HA 4.915 - 41 S N 126.938 - 42 S C 173.818 - 42 S CA 59.268 - 42 S CB 64.459 - 42 S HN 9.672 - 42 S HA 4.471 - 42 S N 121.743 - 43 V C 175.292 - 43 V CA 61.206 - 43 V CB 34.837 - 43 V HN 7.743 - 43 V HA 4.221 - 43 V N 122.046 - 44 E C 177.252 - 44 E CA 58.052 - 44 E CB 29.535 - 44 E CG 36.063 - 44 E HN 8.792 - 44 E HA 4.085 - 44 E N 129.050 - 45 G C 174.199 - 45 G CA 45.266 - 45 G HN 8.960 - 45 G HA2 4.237 - 45 G HA3 3.711 - 45 G N 112.977 - 46 K C 175.202 - 46 K CA 55.388 - 46 K CB 36.576 - 46 K CG 26.393 - 46 K HN 7.557 - 46 K HA 4.720 - 46 K N 118.166 - 47 Q C 174.555 - 47 Q CA 54.038 - 47 Q CB 34.328 - 47 Q CG 34.418 - 47 Q HN 8.422 - 47 Q HA 4.848 - 47 Q N 117.931 - 48 N C 174.240 - 48 N CA 51.603 - 48 N CB 39.095 - 48 N HN 9.988 - 48 N HA 5.525 - 48 N N 120.580 - 49 L C 175.481 - 49 L CA 53.466 - 49 L CB 47.227 - 49 L CG 28.322 - 49 L HN 8.999 - 49 L HA 5.287 - 49 L N 123.572 - 50 V C 173.071 - 50 V CA 58.409 - 50 V CB 33.727 - 50 V HN 9.535 - 50 V HA 5.683 - 50 V N 119.818 - 51 I C 174.744 - 51 I CA 60.392 - 51 I CB 40.579 - 51 I HN 9.133 - 51 I HA 4.926 - 51 I N 124.137 - 52 M C 174.492 - 52 M CA 52.375 - 52 M CB 39.857 - 52 M HN 8.737 - 52 M HA 5.644 - 52 M N 124.022 - 53 G C 173.422 - 53 G CA 44.093 - 53 G HN 9.166 - 53 G HA2 4.165 - 53 G HA3 4.048 - 53 G N 106.615 - 54 K C 177.522 - 54 K CA 60.397 - 54 K CB 33.709 - 54 K HN 7.650 - 54 K HA 3.827 - 54 K N 119.138 - 55 K C 180.282 - 55 K CA 59.739 - 55 K CB 30.494 - 55 K HN 7.722 - 55 K HA 4.370 - 55 K N 114.393 - 56 T C 175.858 - 56 T CA 69.176 - 56 T CB 67.712 - 56 T HN 8.636 - 56 T HA 3.611 - 56 T N 121.685 - 57 W C 175.885 - 57 W CA 61.087 - 57 W CB 28.719 - 57 W HN 7.703 - 57 W HA 4.178 - 57 W N 121.333 - 58 F C 176.425 - 58 F CA 61.153 - 58 F CB 38.818 - 58 F HN 7.424 - 58 F HA 3.949 - 58 F N 109.719 - 59 S C 174.447 - 59 S CA 59.974 - 59 S CB 63.758 - 59 S HN 7.882 - 59 S HA 4.367 - 59 S N 116.960 - 60 I CA 59.426 - 60 I CB 38.481 - 60 I HN 7.216 - 60 I HA 3.731 - 60 I N 126.764 - 61 P C 177.692 - 61 P CA 63.258 - 61 P CB 32.127 - 61 P HA 4.167 - 62 E C 178.169 - 62 E CA 60.656 - 62 E CB 29.749 - 62 E CG 36.328 - 62 E HN 8.659 - 62 E HA 3.432 - 62 E N 124.762 - 63 K C 176.623 - 63 K CA 57.853 - 63 K CB 31.619 - 63 K HN 8.379 - 63 K N 115.177 - 64 N C 171.876 - 64 N CA 52.170 - 64 N CB 40.028 - 64 N CG 177.225 - 64 N HN 8.273 - 64 N HA 4.815 - 64 N N 117.359 - 65 R CA 53.239 - 65 R CB 32.239 - 65 R HN 7.133 - 65 R HA 4.049 - 65 R N 116.829 - 66 P C 175.283 - 66 P CA 62.330 - 66 P CB 33.761 - 66 P HA 4.245 - 67 L C 179.517 - 67 L CA 55.679 - 67 L CB 39.474 - 67 L HN 9.313 - 67 L HA 4.339 - 67 L N 119.443 - 68 K C 179.212 - 68 K CA 57.894 - 68 K CB 33.073 - 68 K HN 8.582 - 68 K HA 4.116 - 68 K N 127.436 - 69 G C 172.568 - 69 G CA 46.008 - 69 G HN 9.206 - 69 G HA2 4.063 - 69 G HA3 3.800 - 69 G N 112.245 - 70 R C 174.869 - 70 R CA 54.141 - 70 R CB 35.350 - 70 R HN 7.447 - 70 R HA 4.706 - 70 R N 117.842 - 71 I CA 61.318 - 71 I CB 38.523 - 71 I HN 9.019 - 71 I HA 4.138 - 71 I N 124.694 - 72 N C 172.712 - 72 N CA 53.480 - 72 N CB 41.248 - 72 N CG 176.173 - 72 N HN 12.919 - 72 N HA 5.242 - 72 N N 131.529 - 73 L C 173.422 - 73 L CA 54.719 - 73 L CB 45.878 - 73 L CG 28.531 - 73 L HN 9.334 - 73 L HA 5.080 - 73 L N 129.736 - 74 V C 173.746 - 74 V CA 60.005 - 74 V CB 34.845 - 74 V HN 8.151 - 74 V HA 4.756 - 74 V N 126.337 - 75 L C 175.894 - 75 L CA 52.085 - 75 L CB 42.109 - 75 L CG 25.580 - 75 L HN 8.311 - 75 L HA 4.940 - 75 L N 126.528 - 82 P CA 61.222 - 82 P HA 4.105 - 83 P C 175.481 - 83 P CA 62.072 - 83 P CB 32.121 - 83 P HA 4.422 - 84 Q C 176.784 - 84 Q CA 58.439 - 84 Q CB 28.555 - 84 Q CG 33.368 - 84 Q HN 8.553 - 84 Q HA 3.909 - 84 Q N 121.630 - 85 G C 173.530 - 85 G CA 44.847 - 85 G HN 8.914 - 85 G HA2 3.459 - 85 G HA3 4.462 - 85 G N 117.023 - 86 A C 176.434 - 86 A CA 51.722 - 86 A CB 17.291 - 86 A HN 8.029 - 86 A HA 3.638 - 86 A N 123.174 - 87 H C 175.481 - 87 H CA 60.629 - 87 H CB 32.849 - 87 H HN 7.697 - 87 H HA 4.073 - 87 H N 118.257 - 88 F C 172.208 - 88 F CA 57.191 - 88 F CB 46.557 - 88 F HN 7.723 - 88 F HA 4.723 - 88 F N 112.121 - 89 L C 175.905 - 89 L CA 53.074 - 89 L CB 47.046 - 89 L HN 8.859 - 89 L HA 5.553 - 89 L N 124.152 - 90 S C 172.208 - 90 S CA 57.828 - 90 S CB 67.488 - 90 S HN 8.535 - 90 S HA 4.969 - 90 S N 119.841 - 96 A C 178.367 - 96 A CA 54.843 - 96 A CB 19.543 - 96 A HN 7.814 - 96 A HA 4.059 - 96 A N 124.985 - 97 L C 181.316 - 97 L CA 57.123 - 97 L CB 40.130 - 97 L CG 26.730 - 97 L HN 8.076 - 97 L HA 3.939 - 97 L N 114.269 - 98 K C 179.580 - 98 K CA 59.049 - 98 K CB 32.206 - 98 K HN 8.187 - 98 K N 122.222 - 103 P C 177.894 - 103 P CA 66.297 - 103 P CB 32.238 - 103 P HA 4.190 - 104 E C 177.351 - 104 E CA 59.708 - 104 E CB 29.082 - 104 E HN 9.160 - 104 E HA 4.095 - 104 E N 115.976 - 105 L C 178.142 - 105 L CA 55.130 - 105 L CB 44.351 - 105 L HN 7.559 - 105 L HA 4.550 - 105 L N 116.959 - 106 A C 179.356 - 106 A CA 55.650 - 106 A CB 18.606 - 106 A HN 8.560 - 106 A HA 4.191 - 106 A N 123.804 - 107 N C 175.103 - 107 N CA 54.005 - 107 N CB 38.693 - 107 N HN 8.420 - 107 N HA 4.672 - 107 N N 112.223 - 108 K C 175.795 - 108 K CA 56.910 - 108 K CB 35.361 - 108 K HN 7.959 - 108 K HA 4.570 - 108 K N 117.831 - 109 V C 175.553 - 109 V CA 60.868 - 109 V CB 34.584 - 109 V HN 7.537 - 109 V HA 5.150 - 109 V N 118.443 - 110 D C 174.294 - 110 D CA 53.996 - 110 D CB 41.231 - 110 D HN 8.599 - 110 D HA 5.001 - 110 D N 126.058 - 111 M C 174.474 - 111 M CA 55.505 - 111 M CB 36.186 - 111 M HN 8.060 - 111 M HA 4.308 - 111 M N 116.317 - 112 V C 175.202 - 112 V CA 61.520 - 112 V CB 32.914 - 112 V HN 8.381 - 112 V HA 4.778 - 112 V N 120.306 - 113 W C 174.968 - 113 W CA 55.108 - 113 W CB 31.841 - 113 W HN 9.581 - 113 W HA 5.263 - 113 W N 127.708 - 114 I C 177.920 - 114 I CA 60.457 - 114 I CB 38.099 - 114 I HN 9.757 - 114 I HA 4.813 - 114 I N 125.308 - 115 V C 172.910 - 115 V CA 60.385 - 115 V CB 32.211 - 115 V HN 8.729 - 115 V HA 5.430 - 115 V N 117.458 - 116 G C 174.087 - 116 G CA 41.895 - 116 G HN 6.272 - 116 G HA2 4.862 - 116 G HA3 2.728 - 116 G N 103.162 - 117 G C 173.862 - 117 G CA 46.525 - 117 G HN 7.397 - 117 G HA2 4.063 - 117 G HA3 3.677 - 117 G N 110.729 - 118 S C 176.919 - 118 S CA 63.628 - 118 S CB 63.454 - 118 S HN 7.837 - 118 S HA 4.241 - 118 S N 116.011 - 119 S C 177.234 - 119 S CA 62.274 - 119 S CB 63.513 - 119 S HN 10.002 - 119 S N 115.787 - 120 V C 178.385 - 120 V CA 65.878 - 120 V CB 31.455 - 120 V HN 7.283 - 120 V HA 3.830 - 120 V N 125.700 - 121 Y C 177.794 - 121 Y CA 60.266 - 121 Y CB 37.893 - 121 Y HN 8.279 - 121 Y HA 4.376 - 121 Y N 119.145 - 122 K C 178.403 - 122 K CA 60.090 - 122 K CB 32.581 - 122 K HN 8.139 - 122 K N 116.965 - 123 E C 179.652 - 123 E CA 58.730 - 123 E CB 29.796 - 123 E CG 36.474 - 123 E HN 7.236 - 123 E HA 4.244 - 123 E N 116.962 - 124 A C 178.888 - 124 A CA 55.528 - 124 A CB 18.896 - 124 A HN 8.718 - 124 A HA 3.790 - 124 A N 121.910 - 125 M C 177.288 - 125 M CA 57.489 - 125 M CB 32.861 - 125 M HN 8.382 - 125 M HA 4.221 - 125 M N 112.589 - 126 N C 174.519 - 126 N CA 52.650 - 126 N CB 39.643 - 126 N HN 7.369 - 126 N HA 4.911 - 126 N N 116.123 - 127 H CA 54.935 - 127 H CB 29.553 - 127 H HN 7.732 - 127 H HA 4.741 - 127 H N 123.915 - 130 H C 174.905 - 130 H CA 55.639 - 130 H CB 29.489 - 130 H HN 8.652 - 130 H HA 5.013 - 130 H N 119.716 - 131 L C 174.968 - 131 L CA 55.350 - 131 L CB 47.243 - 131 L CG 28.066 - 131 L HN 8.090 - 131 L HA 5.007 - 131 L N 129.447 - 132 K C 174.976 - 132 K CA 55.352 - 132 K CB 36.221 - 132 K HN 7.841 - 132 K N 121.939 - 133 L C 174.049 - 133 L CA 52.959 - 133 L CB 44.681 - 133 L CG 27.207 - 133 L HN 9.299 - 133 L HA 5.118 - 133 L N 122.137 - 134 F C 175.296 - 134 F CA 57.675 - 134 F CB 38.386 - 134 F HN 9.822 - 134 F HA 5.053 - 134 F N 127.474 - 135 V C 175.090 - 135 V CA 61.032 - 135 V CB 35.903 - 135 V HN 9.095 - 135 V HA 4.620 - 135 V N 127.558 - 136 T C 173.427 - 136 T CA 60.941 - 136 T CB 68.233 - 136 T HN 9.383 - 136 T HA 5.092 - 136 T N 127.223 - 137 R C 174.488 - 137 R CA 53.215 - 137 R CB 29.285 - 137 R HN 9.385 - 137 R HA 4.324 - 137 R N 128.594 - 138 I C 178.720 - 138 I CA 60.846 - 138 I CB 36.458 - 138 I HN 9.008 - 138 I HA 3.999 - 138 I N 126.634 - 139 M C 175.373 - 139 M CA 56.699 - 139 M CB 30.435 - 139 M HN 8.937 - 139 M HA 4.239 - 139 M N 133.156 - 140 Q C 174.335 - 140 Q CA 55.536 - 140 Q CB 32.589 - 140 Q CG 33.922 - 140 Q HN 8.416 - 140 Q HA 4.332 - 140 Q N 119.090 - 141 D C 175.563 - 141 D CA 54.711 - 141 D CB 41.344 - 141 D HN 8.828 - 141 D HA 4.841 - 141 D N 125.661 - 142 F C 176.181 - 142 F CA 58.213 - 142 F CB 45.404 - 142 F HN 8.104 - 142 F HA 4.765 - 142 F N 117.804 - 143 E C 176.013 - 143 E CA 57.902 - 143 E CB 29.347 - 143 E HN 9.275 - 143 E HA 4.326 - 143 E N 127.503 - 144 S C 171.898 - 144 S CA 58.712 - 144 S CB 67.645 - 144 S HN 8.917 - 144 S HA 4.840 - 144 S N 121.394 - 145 D C 175.524 - 145 D CA 52.796 - 145 D CB 42.583 - 145 D HN 9.173 - 145 D HA 4.888 - 145 D N 118.345 - 146 T C 172.918 - 146 T CA 62.204 - 146 T CB 71.868 - 146 T HN 7.239 - 146 T HA 4.647 - 146 T N 117.854 - 147 F C 174.228 - 147 F CA 57.964 - 147 F CB 42.876 - 147 F HN 9.351 - 147 F HA 5.420 - 147 F N 127.213 - 148 F CA 55.828 - 148 F CB 41.817 - 148 F HN 9.297 - 148 F HA 4.789 - 148 F N 126.312 - 149 P C 173.039 - 149 P CA 62.146 - 149 P HA 4.180 - 150 E C 176.979 - 150 E CA 56.999 - 150 E CB 30.036 - 150 E HN 7.713 - 150 E HA 3.920 - 150 E N 116.371 - 151 I C 174.910 - 151 I CA 61.366 - 151 I CB 38.459 - 151 I HN 8.305 - 151 I HA 3.409 - 151 I N 125.823 - 152 D C 177.296 - 152 D CA 53.687 - 152 D CB 41.008 - 152 D HN 8.445 - 152 D HA 4.589 - 152 D N 127.621 - 153 L C 178.260 - 153 L CA 56.238 - 153 L CB 40.535 - 153 L HN 8.896 - 153 L HA 4.850 - 153 L N 129.647 - 154 E C 177.648 - 154 E CA 57.634 - 154 E CB 29.504 - 154 E HN 8.726 - 154 E HA 4.333 - 154 E N 117.498 - 155 K C 175.296 - 155 K CA 56.946 - 155 K CB 35.010 - 155 K HN 7.590 - 155 K N 118.512 - 156 Y C 174.095 - 156 Y CA 58.055 - 156 Y CB 40.705 - 156 Y HN 8.413 - 156 Y HA 4.564 - 156 Y N 118.130 - 157 K CA 54.025 - 157 K CB 34.743 - 157 K HN 8.565 - 157 K HA 4.721 - 157 K N 119.646 - 158 L C 176.766 - 158 L CA 54.640 - 158 L CB 42.412 - 158 L CG 26.634 - 158 L HN 8.704 - 158 L HA 3.899 - 158 L N 126.685 - 159 L CA 52.034 - 159 L CB 40.926 - 159 L HN 9.161 - 159 L HA 4.747 - 159 L N 131.554 - 160 P C 176.441 - 160 P CA 63.906 - 160 P CB 32.087 - 160 P HA 4.315 - 161 E C 174.213 - 161 E CA 54.727 - 161 E CB 31.003 - 161 E HN 7.730 - 161 E HA 4.419 - 161 E N 113.660 - 162 Y CA 57.113 - 162 Y CB 41.916 - 162 Y HN 8.804 - 162 Y HA 4.645 - 162 Y N 124.924 - 163 P C 177.171 - 163 P CA 64.003 - 163 P CB 31.587 - 163 P HA 4.188 - 164 G C 173.791 - 164 G CA 45.334 - 164 G HN 8.736 - 164 G HA2 4.189 - 164 G HA3 3.679 - 164 G N 110.774 - 165 V C 176.452 - 165 V CA 61.679 - 165 V CB 33.563 - 165 V HN 7.997 - 165 V HA 4.419 - 165 V N 122.384 - 166 L C 178.250 - 166 L CA 55.653 - 166 L CB 42.598 - 166 L CG 27.303 - 166 L HN 8.902 - 166 L HA 4.488 - 166 L N 130.473 - 167 S C 174.905 - 167 S CA 59.154 - 167 S CB 64.614 - 167 S HN 8.835 - 167 S HA 4.732 - 167 S N 117.026 - 168 D C 176.820 - 168 D CA 53.465 - 168 D CB 41.528 - 168 D HN 7.951 - 168 D HA 4.622 - 168 D N 120.134 - 169 V C 175.382 - 169 V CA 64.987 - 169 V CB 31.891 - 169 V HN 8.747 - 169 V HA 3.627 - 169 V N 124.692 - 170 Q C 173.728 - 170 Q CA 52.431 - 170 Q CB 30.612 - 170 Q HN 9.005 - 170 Q HA 4.106 - 170 Q N 128.349 - 171 E C 175.715 - 171 E CA 55.445 - 171 E CB 33.108 - 171 E HN 8.024 - 171 E HA 5.151 - 171 E N 117.652 - 172 E C 174.591 - 172 E CA 56.430 - 172 E CB 34.513 - 172 E HN 8.807 - 172 E HA 4.499 - 172 E N 126.213 - 173 K C 176.128 - 173 K CA 56.908 - 173 K CB 29.855 - 173 K HN 9.347 - 173 K N 120.705 - 174 G C 173.889 - 174 G CA 45.404 - 174 G HN 8.787 - 174 G HA2 4.078 - 174 G HA3 3.645 - 174 G N 104.095 - 175 I C 174.402 - 175 I CA 60.903 - 175 I CB 38.981 - 175 I HN 8.347 - 175 I HA 4.087 - 175 I N 125.066 - 176 K C 175.951 - 176 K CA 54.766 - 176 K CB 34.746 - 176 K HN 8.354 - 176 K HA 5.315 - 176 K N 126.580 - 177 Y C 171.858 - 177 Y CA 55.524 - 177 Y CB 41.442 - 177 Y HN 8.539 - 177 Y HA 5.371 - 177 Y N 116.236 - 178 K C 173.219 - 178 K CA 53.883 - 178 K CB 36.500 - 178 K HN 8.273 - 178 K HA 4.309 - 178 K N 116.372 - 179 F C 175.759 - 179 F CA 56.811 - 179 F CB 40.127 - 179 F HN 9.248 - 179 F HA 5.173 - 179 F N 123.242 - 180 E C 175.813 - 180 E CA 54.560 - 180 E CB 35.451 - 180 E HN 9.361 - 180 E HA 4.640 - 180 E N 122.730 - 181 V C 173.233 - 181 V CA 61.316 - 181 V CB 34.016 - 181 V HN 8.618 - 181 V HA 4.758 - 181 V N 123.407 - 182 Y C 176.056 - 182 Y CA 55.493 - 182 Y CB 43.020 - 182 Y HN 9.242 - 182 Y HA 5.570 - 182 Y N 123.197 - 183 E C 174.806 - 183 E CA 55.201 - 183 E CB 34.988 - 183 E HN 9.319 - 183 E HA 5.359 - 183 E N 120.380 - 184 K C 175.085 - 184 K CA 55.434 - 184 K CB 35.721 - 184 K HN 8.872 - 184 K HA 4.611 - 184 K N 127.138 - -S2 -3 0.801730410106 S -4 0.827559413452 L -5 0.880146499124 N -6 0.920445649023 C -7 0.942169397076 I -8 0.945650250485 V -9 0.939381342343 A -10 0.924104160755 V -11 0.88925205128 S -12 0.851647012551 Q -13 0.81551257421 N -14 0.813049498399 M -15 0.827930572349 G -16 0.857359151236 I -17 0.856292170842 G -18 0.819670380995 K -21 0.799930200716 D -22 0.812953738047 L -24 0.839289927918 W -26 0.831379205707 P -27 0.852994660179 L -28 0.894647897764 R -29 0.90771951467 N -30 0.908072599151 E -31 0.885896374371 F -32 0.873594997522 R -33 0.868544052966 Y -34 0.88339520871 F -35 0.890634205766 Q -36 0.905020848967 R -37 0.91134984054 M -38 0.925778169726 T -39 0.910236109021 T -40 0.885157577268 T -41 0.835303153229 S -42 0.794760687877 S -43 0.765310931514 V -44 0.768872511041 E -45 0.789617577459 G -46 0.828047206245 K -47 0.861084896057 Q -48 0.897122278648 N -49 0.917060955341 L -50 0.932051000066 V -51 0.915043644936 I -52 0.899966183323 M -53 0.879439930151 G -54 0.893714375088 K -55 0.906051230488 K -56 0.923479257975 T -57 0.899213636665 W -58 0.869839647263 F -59 0.794316692537 S -60 0.795611360781 I -61 0.80437915432 P -62 0.868019495566 E -63 0.861737383732 K -64 0.855180767011 N -65 0.842136686377 R -66 0.828428807625 P -67 0.808960422361 L -68 0.806610692866 K -69 0.810199930141 G -70 0.840152270511 R -71 0.862128948641 I -72 0.900704893637 N -73 0.912466468114 L -74 0.91197600662 V -75 0.898713136178 L -82 0.75853564409 P -83 0.766324205671 P -84 0.785422024579 Q -85 0.823479530175 G -86 0.858045034552 A -87 0.896090023184 H -88 0.907056496268 F -89 0.90865889471 L -90 0.89531328142 S -96 0.810730423246 A -97 0.858257910246 L -98 0.87326354779 K -103 0.850037800402 P -104 0.849020235548 E -105 0.812927327662 L -106 0.777370410806 A -107 0.764495004245 N -108 0.784161255026 K -109 0.813333749613 V -110 0.804906279325 D -111 0.811066601336 M -112 0.826710258427 V -113 0.8768914216 W -114 0.90929932365 I -115 0.924334603805 V -116 0.918227705084 G -117 0.90002854883 G -118 0.896072525763 S -119 0.891037980153 S -120 0.889883097315 V -121 0.880701496979 Y -122 0.879844613348 K -123 0.877378007713 E -124 0.854242340221 A -125 0.808793551078 M -126 0.755533505022 N -127 0.723987568103 H -130 0.756234601721 H -131 0.836316731837 L -132 0.873148111914 K -133 0.891858212189 L -134 0.887308995321 F -135 0.890538679563 V -136 0.888279097083 T -137 0.877021771556 R -138 0.842831447028 I -139 0.810588795391 M -140 0.771555282909 Q -141 0.756251674339 D -142 0.754165197775 F -143 0.766845822161 E -144 0.785255997598 S -145 0.797878215317 D -146 0.822948207793 T -147 0.841052636537 F -148 0.844937882103 F -149 0.84129408087 P -150 0.824829171162 E -151 0.82506244879 I -152 0.817558306666 D -153 0.809105470017 L -154 0.774554848219 E -155 0.765908701313 K -156 0.768277153219 Y -157 0.803811469289 K -158 0.798387970006 L -159 0.796890676969 L -160 0.760337294887 P -161 0.739439184535 E -162 0.696190793726 Y -163 0.674022468931 P -164 0.65884663114 G -165 0.65876356639 V -166 0.670424725795 L -167 0.708248351834 S -168 0.771825215305 D -169 0.8345909902 V -170 0.858682964817 Q -171 0.836811365072 E -172 0.786815071425 E -173 0.742601565819 K -174 0.737213730057 G -175 0.78550991483 I -176 0.852904866342 K -177 0.899714415951 Y -178 0.886837887479 K -179 0.868820494713 F -180 0.863686188794 E -181 0.881980131494 V -182 0.894884040075 Y -183 0.893427668218 E -184 0.887003167313 K - -pH -6.50 diff --git a/train_model/shifts/5991.tab b/train_model/shifts/5991.tab deleted file mode 100644 index 3b9cd83..0000000 --- a/train_model/shifts/5991.tab +++ /dev/null @@ -1,967 +0,0 @@ -REMARK 1 K HA 4.489 62.710 25.366 -REMARK 1 K C 177.177 62.710 25.366 -REMARK 1 K CA 56.715 62.710 25.366 -REMARK 1 K CB 33.253 62.710 25.366 -REMARK 1 K CG 29.169 62.710 25.366 -REMARK 2 G HN 8.632 48.197 25.366 -REMARK 2 G HA2 4.047 48.197 25.366 -REMARK 2 G HA3 4.177 48.197 25.366 -REMARK 2 G C 174.193 48.197 25.366 -REMARK 2 G CA 45.156 48.197 25.366 -REMARK 2 G N 111.576 48.197 25.366 -REMARK 135 V HN 8.046 45.793 25.366 -REMARK 135 V HA 3.916 45.793 25.366 -REMARK 135 V C 176.012 45.793 25.366 -REMARK 135 V CA 63.242 45.793 25.366 -REMARK 135 V CB 32.543 45.793 25.366 -REMARK 135 V N 119.917 45.793 25.366 -REMARK 136 K HN 8.410 53.520 25.366 -REMARK 136 K HA 4.750 53.520 25.366 -REMARK 136 K CA 53.358 53.520 25.366 -REMARK 136 K CB 32.765 53.520 25.366 -REMARK 136 K CG 29.045 53.520 25.366 -REMARK 136 K N 128.877 53.520 25.366 -REMARK 137 P HA 4.437 60.063 25.366 -REMARK 137 P C 176.671 60.063 25.366 -REMARK 137 P CA 63.242 60.063 25.366 -REMARK 137 P CB 32.052 60.063 25.366 -REMARK 137 P CG 27.298 60.063 25.366 -REMARK 137 P N 137.049 60.063 25.366 - -DATA SEQUENCE KGTFKDYVRD RADLNKDKPV IPAAALAGYT GSGPIQLWQF LLELLTDKSC -DATA SEQUENCE QSFISWTGDG WEFKLSDPDE VARRWGKRKN KPKMNYEKLS RGLRYYYDKN -DATA SEQUENCE IIHKTAGKRY VYRFVSDLQS LLGYTPEELH AMLDVKPDAD - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 T HN 8.462 - 3 T HA 4.802 - 3 T C 175.744 - 3 T CA 61.004 - 3 T CB 72.052 - 3 T N 112.243 - 4 F HN 8.508 - 4 F HA 4.385 - 4 F C 175.664 - 4 F CA 60.931 - 4 F CB 40.046 - 4 F N 122.605 - 5 K HN 7.954 - 5 K HA 3.786 - 5 K C 178.214 - 5 K CA 59.139 - 5 K CB 32.588 - 5 K CG 29.790 - 5 K N 118.883 - 6 D HN 7.342 - 6 D HA 4.333 - 6 D C 177.074 - 6 D CA 56.715 - 6 D CB 41.106 - 6 D N 117.523 - 7 Y HN 7.772 - 7 Y HA 4.255 - 7 Y CA 59.885 - 7 Y CB 38.716 - 7 Y N 122.559 - 8 V HN 7.818 - 8 V HA 3.656 - 8 V C 177.291 - 8 V CA 63.614 - 8 V CB 31.698 - 8 V N 116.080 - 9 R HN 7.446 - 9 R HA 4.073 - 9 R C 177.292 - 9 R CA 58.579 - 9 R CB 29.696 - 9 R CG 26.807 - 9 R N 122.582 - 10 D HN 7.922 - 10 D HA 4.620 - 10 D C 176.513 - 10 D CA 55.036 - 10 D CB 40.979 - 10 D N 118.262 - 11 R HN 7.694 - 11 R HA 4.333 - 11 R C 176.268 - 11 R CA 55.782 - 11 R CB 30.167 - 11 R CG 26.801 - 11 R N 120.721 - 12 A HN 8.130 - 12 A HA 4.255 - 12 A C 177.723 - 12 A CA 53.544 - 12 A CB 19.085 - 12 A N 125.017 - 13 D HN 8.443 - 13 D HA 4.594 - 13 D C 176.580 - 13 D CA 54.477 - 13 D CB 40.600 - 13 D N 118.010 - 14 L HN 7.954 - 14 L HA 4.359 - 14 L C 177.227 - 14 L CA 55.596 - 14 L CB 41.828 - 14 L CG 26.826 - 14 L N 121.824 - 15 N HN 8.130 - 15 N HA 4.724 - 15 N C 175.584 - 15 N CA 53.358 - 15 N CB 38.989 - 15 N CG 177.011 - 15 N N 118.791 - 16 K HN 8.163 - 16 K HA 4.333 - 16 K C 176.335 - 16 K CA 57.274 - 16 K CB 32.527 - 16 K CG 28.959 - 16 K N 121.636 - 17 D HN 8.456 - 17 D HA 4.698 - 17 D C 175.385 - 17 D CA 54.416 - 17 D CB 40.607 - 17 D N 120.583 - 18 K HA 4.724 - 18 K CA 54.663 - 18 K CB 31.609 - 18 K CG 29.045 - 20 V HN 8.026 - 20 V HA 4.073 - 20 V CA 62.682 - 20 V CB 32.289 - 20 V N 120.993 - 21 I HA 4.518 - 21 I CA 56.901 - 21 I CB 36.886 - 24 A HN 9.244 - 24 A HA 4.021 - 24 A C 180.750 - 24 A CA 54.591 - 24 A CB 18.153 - 24 A N 118.791 - 25 A HN 7.088 - 25 A HA 4.574 - 25 A C 179.535 - 25 A CA 54.290 - 25 A CB 18.794 - 25 A N 120.479 - 26 L HN 8.085 - 26 L HA 4.073 - 26 L C 179.070 - 26 L CA 57.388 - 26 L CB 41.165 - 26 L CG 26.434 - 26 L N 121.764 - 27 A HN 8.729 - 27 A HA 4.164 - 27 A C 180.441 - 27 A CA 55.409 - 27 A CB 19.376 - 27 A N 124.206 - 28 G HN 7.915 - 28 G HA2 4.073 - 28 G HA3 3.968 - 28 G C 175.906 - 28 G CA 46.795 - 28 G N 106.728 - 29 Y HN 8.397 - 29 Y HA 3.942 - 29 Y CA 60.071 - 29 Y CB 39.256 - 29 Y N 123.064 - 30 T HA 4.047 - 30 T C 175.734 - 30 T CA 62.309 - 30 T CB 70.627 - 31 G HN 7.746 - 31 G HA2 4.074 - 31 G HA3 4.020 - 31 G C 175.282 - 31 G CA 46.332 - 31 G N 111.852 - 32 S HN 8.254 - 32 S HA 4.359 - 32 S C 174.534 - 32 S CA 59.512 - 32 S CB 63.935 - 32 S N 114.471 - 33 G HN 8.280 - 33 G HA2 4.359 - 33 G HA3 3.734 - 33 G CA 44.190 - 33 G N 112.610 - 34 P HA 4.463 - 34 P CA 62.496 - 34 P CB 32.534 - 34 P CG 27.532 - 34 P C 176.948 - 34 P N 136.931 - 35 I HN 8.189 - 35 I HA 4.043 - 35 I C 175.887 - 35 I CA 62.418 - 35 I CB 38.954 - 35 I N 119.963 - 36 Q HN 8.189 - 36 Q HA 4.880 - 36 Q C 177.802 - 36 Q CA 52.985 - 36 Q CB 32.773 - 36 Q CG 33.706 - 36 Q N 123.501 - 37 L HN 9.361 - 37 L HA 2.894 - 37 L CA 58.579 - 37 L CB 39.936 - 37 L CG 27.089 - 37 L N 126.392 - 38 W HN 7.622 - 38 W HA 4.021 - 38 W C 175.934 - 38 W CA 60.071 - 38 W CB 27.053 - 38 W N 114.012 - 39 Q HN 5.857 - 39 Q HA 3.245 - 39 Q C 177.761 - 39 Q CA 57.088 - 39 Q CB 26.857 - 39 Q CG 26.992 - 39 Q N 118.814 - 40 F HN 7.798 - 40 F HA 4.151 - 40 F C 176.246 - 40 F CA 61.190 - 40 F CB 39.216 - 40 F N 120.882 - 41 L HN 8.228 - 41 L HA 3.526 - 41 L C 177.773 - 41 L CA 58.206 - 41 L CB 40.382 - 41 L CG 25.875 - 41 L N 116.953 - 42 L HN 6.971 - 42 L HA 3.864 - 42 L C 177.800 - 42 L CA 57.531 - 42 L CB 41.743 - 42 L CG 27.028 - 42 L N 117.504 - 43 E HN 7.583 - 43 E HA 4.073 - 43 E C 178.982 - 43 E CA 59.698 - 43 E CB 28.957 - 43 E CG 36.876 - 43 E N 121.594 - 44 L HN 7.681 - 44 L HA 3.968 - 44 L C 180.652 - 44 L CA 57.757 - 44 L CB 41.810 - 44 L CG 25.875 - 44 L N 117.872 - 45 L HN 8.072 - 45 L HA 3.682 - 45 L C 178.591 - 45 L CA 56.528 - 45 L CB 42.108 - 45 L CG 27.180 - 45 L N 116.309 - 46 T HN 7.785 - 46 T HA 4.828 - 46 T C 171.594 - 46 T CA 60.258 - 46 T CB 67.739 - 46 T N 110.382 - 47 D HN 7.225 - 47 D HA 4.854 - 47 D C 176.550 - 47 D CA 52.239 - 47 D CB 42.972 - 47 D N 124.259 - 48 K HN 8.879 - 48 K HA 3.942 - 48 K C 178.101 - 48 K CA 59.698 - 48 K CB 32.527 - 48 K CG 29.420 - 48 K N 125.431 - 49 S HN 8.612 - 49 S HA 4.463 - 49 S C 176.432 - 49 S CA 61.004 - 49 S CB 63.039 - 49 S N 114.150 - 50 C HN 8.137 - 50 C HA 4.437 - 50 C C 174.648 - 50 C CA 59.512 - 50 C CB 27.742 - 50 C N 120.767 - 51 Q HN 7.056 - 51 Q HA 4.333 - 51 Q C 176.853 - 51 Q CA 58.393 - 51 Q CB 27.951 - 51 Q CG 35.605 - 51 Q N 118.607 - 52 S HN 8.267 - 52 S HA 4.261 - 52 S C 174.742 - 52 S CA 60.258 - 52 S CB 62.517 - 52 S N 113.300 - 53 F HN 7.505 - 53 F HA 5.115 - 53 F C 174.713 - 53 F CA 56.155 - 53 F CB 41.109 - 53 F N 116.424 - 54 I HN 7.700 - 54 I HA 5.167 - 54 I C 171.652 - 54 I CA 60.444 - 54 I CB 39.437 - 54 I N 123.570 - 55 S HN 8.515 - 55 S HA 4.828 - 55 S C 174.089 - 55 S CA 56.901 - 55 S CB 65.167 - 55 S N 117.803 - 56 W HN 8.957 - 56 W HA 5.278 - 56 W C 177.943 - 56 W CA 56.715 - 56 W CB 29.678 - 56 W N 123.892 - 57 T HN 8.560 - 57 T HA 4.359 - 57 T C 176.816 - 57 T CA 62.869 - 57 T CB 68.773 - 57 T N 112.312 - 58 G HN 8.769 - 58 G HA2 4.229 - 58 G HA3 2.874 - 58 G C 172.012 - 58 G CA 44.422 - 58 G N 110.175 - 59 D HN 7.707 - 59 D HA 4.880 - 59 D C 175.667 - 59 D CA 51.559 - 59 D CB 41.054 - 59 D N 122.812 - 60 G HN 8.814 - 60 G HA2 3.786 - 60 G HA3 3.213 - 60 G C 175.150 - 60 G CA 47.270 - 60 G N 113.575 - 61 W HN 9.322 - 61 W HA 5.532 - 61 W C 176.175 - 61 W CA 55.223 - 61 W CB 29.889 - 61 W N 127.844 - 62 E HN 8.352 - 62 E HA 5.375 - 62 E C 176.025 - 62 E CA 56.715 - 62 E CB 31.559 - 62 E CG 38.959 - 62 E N 123.915 - 63 F HN 10.247 - 63 F HA 5.792 - 63 F C 170.764 - 63 F CA 56.528 - 63 F CB 43.689 - 63 F N 127.752 - 64 K HN 9.622 - 64 K HA 5.479 - 64 K C 175.232 - 64 K CA 53.544 - 64 K CB 37.252 - 64 K CG 29.669 - 64 K N 119.595 - 65 L HN 8.873 - 65 L HA 4.932 - 65 L C 174.806 - 65 L CA 53.544 - 65 L CB 41.062 - 65 L CG 28.222 - 65 L N 124.443 - 66 S HN 7.609 - 66 S HA 4.359 - 66 S C 175.233 - 66 S CA 60.817 - 66 S CB 62.610 - 66 S N 120.905 - 67 D HN 8.007 - 67 D HA 5.037 - 67 D CA 50.859 - 67 D CB 41.518 - 67 D N 117.573 - 68 P HA 3.916 - 68 P C 177.904 - 68 P CA 65.106 - 68 P CB 32.062 - 68 P CG 26.080 - 68 P N 136.931 - 69 D HN 7.805 - 69 D HA 4.463 - 69 D C 178.609 - 69 D CA 57.647 - 69 D CB 40.145 - 69 D N 116.700 - 70 E HN 7.570 - 70 E HA 4.151 - 70 E C 178.532 - 70 E CA 58.020 - 70 E CB 28.515 - 70 E CG 37.435 - 70 E N 123.432 - 71 V HN 7.466 - 71 V HA 3.421 - 71 V C 177.384 - 71 V CA 67.904 - 71 V CB 31.062 - 71 V N 118.791 - 72 A HN 8.130 - 72 A HA 4.125 - 72 A C 178.583 - 72 A CA 55.969 - 72 A CB 17.919 - 72 A N 120.078 - 73 R HN 8.365 - 73 R HA 4.047 - 73 R C 180.375 - 73 R CA 59.698 - 73 R CB 30.623 - 73 R CG 28.015 - 73 R N 119.411 - 74 R HN 8.313 - 74 R HA 4.099 - 74 R C 179.061 - 74 R CA 59.885 - 74 R CB 29.418 - 74 R CG 29.697 - 74 R N 119.457 - 75 W HN 8.593 - 75 W HA 4.047 - 75 W C 176.836 - 75 W CA 58.393 - 75 W CB 30.577 - 75 W N 124.673 - 76 G HN 8.625 - 76 G HA2 3.875 - 76 G HA3 3.267 - 76 G C 176.538 - 76 G CA 47.734 - 76 G N 105.826 - 77 K HN 7.824 - 77 K HA 4.047 - 77 K C 179.252 - 77 K CA 58.464 - 77 K CB 32.305 - 77 K CG 28.945 - 77 K N 121.295 - 78 R HN 7.681 - 78 R HA 4.099 - 78 R C 177.373 - 78 R CA 56.528 - 78 R CB 28.961 - 78 R CG 26.434 - 78 R N 120.169 - 79 K HN 7.401 - 79 K HA 3.994 - 79 K C 175.301 - 79 K CA 52.612 - 79 K CB 30.379 - 79 K CG 26.619 - 79 K N 115.413 - 80 N HN 7.472 - 80 N HA 4.255 - 80 N C 173.901 - 80 N CA 54.104 - 80 N CB 36.621 - 80 N CG 178.316 - 80 N N 117.987 - 81 K HN 8.632 - 81 K HA 4.776 - 81 K CA 52.798 - 81 K CB 33.955 - 81 K CG 24.197 - 81 K N 118.722 - 82 P HA 4.307 - 82 P C 177.857 - 82 P CA 63.987 - 82 P CB 32.299 - 82 P CG 27.051 - 82 P N 134.860 - 83 K HN 8.554 - 83 K HA 4.359 - 83 K C 176.550 - 83 K CA 55.409 - 83 K CB 30.387 - 83 K CG 28.923 - 83 K N 117.849 - 84 M HN 7.811 - 84 M HA 4.307 - 84 M C 174.121 - 84 M CA 55.969 - 84 M CB 29.914 - 84 M CG 32.033 - 84 M N 121.732 - 85 N HN 7.381 - 85 N HA 4.828 - 85 N C 175.310 - 85 N CA 51.680 - 85 N CB 39.668 - 85 N CG 175.984 - 85 N N 121.755 - 86 Y HN 9.550 - 86 Y HA 4.177 - 86 Y C 176.380 - 86 Y CA 62.238 - 86 Y CB 37.525 - 86 Y N 121.379 - 87 E HN 8.469 - 87 E HA 3.812 - 87 E C 179.547 - 87 E CA 60.444 - 87 E CB 28.508 - 87 E CG 36.313 - 87 E N 123.363 - 88 K HN 8.274 - 88 K HA 4.047 - 88 K C 180.118 - 88 K CA 59.423 - 88 K CB 33.479 - 88 K CG 29.540 - 88 K N 119.871 - 89 L HN 8.521 - 89 L HA 4.047 - 89 L C 178.691 - 89 L CA 58.952 - 89 L CB 42.524 - 89 L CG 26.994 - 89 L N 125.316 - 90 S HN 8.905 - 90 S HA 3.890 - 90 S C 177.013 - 90 S CA 61.963 - 90 S CB 62.049 - 90 S N 115.069 - 91 R HN 7.596 - 91 R HA 4.047 - 91 R C 179.127 - 91 R CA 59.698 - 91 R CB 29.661 - 91 R CG 27.961 - 91 R N 123.593 - 92 G HN 7.831 - 92 G HA2 3.890 - 92 G HA3 3.682 - 92 G C 175.931 - 92 G CA 46.584 - 92 G N 109.669 - 93 L HN 8.020 - 93 L HA 4.047 - 93 L C 178.536 - 93 L CA 58.766 - 93 L CB 41.096 - 93 L CG 26.619 - 93 L N 121.341 - 94 R HN 7.805 - 94 R HA 3.343 - 94 R C 178.809 - 94 R CA 58.579 - 94 R CB 29.444 - 94 R CG 26.900 - 94 R N 119.227 - 95 Y HN 7.420 - 95 Y HA 4.307 - 95 Y C 176.878 - 95 Y CA 60.817 - 95 Y CB 37.851 - 95 Y N 120.652 - 96 Y HN 7.492 - 96 Y HA 4.411 - 96 Y C 176.426 - 96 Y CA 59.325 - 96 Y CB 38.001 - 96 Y N 114.517 - 100 N HN 8.163 - 100 N HA 4.151 - 100 N C 173.289 - 100 N CA 54.850 - 100 N CB 36.988 - 100 N CG 177.946 - 100 N N 115.988 - 101 I HN 7.876 - 101 I HA 4.164 - 101 I C 176.287 - 101 I CA 61.004 - 101 I CB 40.386 - 101 I N 114.494 - 102 I HA 4.984 - 102 I C 174.093 - 102 I CA 59.698 - 102 I CB 43.002 - 103 H HN 8.990 - 103 H HA 5.115 - 103 H C 174.018 - 103 H CA 53.171 - 103 H CB 34.230 - 103 H N 123.800 - 104 K HN 8.352 - 104 K HA 4.255 - 104 K C 176.312 - 104 K CA 56.342 - 104 K CB 33.944 - 104 K CG 28.838 - 104 K N 125.339 - 105 T HN 8.111 - 105 T HA 4.066 - 105 T C 173.803 - 105 T CA 63.614 - 105 T CB 68.468 - 105 T N 126.212 - 106 A HN 8.697 - 106 A HA 4.164 - 106 A C 178.471 - 106 A CA 53.917 - 106 A CB 18.560 - 106 A N 133.975 - 107 G HA2 4.072 - 107 G HA3 3.708 - 107 G C 173.474 - 107 G CA 45.367 - 108 K HN 7.108 - 108 K HA 4.672 - 108 K C 174.970 - 108 K CA 54.104 - 108 K CB 35.369 - 108 K CG 29.430 - 108 K N 118.446 - 109 R HN 8.306 - 109 R HA 4.418 - 109 R C 176.603 - 109 R CA 55.969 - 109 R CB 32.289 - 109 R CG 30.503 - 109 R N 122.352 - 110 Y HN 8.501 - 110 Y HA 4.255 - 110 Y C 173.614 - 110 Y CA 56.674 - 110 Y CB 36.690 - 110 Y N 117.987 - 111 V HA 4.880 - 111 V C 174.630 - 111 V CA 61.750 - 111 V CB 33.478 - 112 Y HN 8.736 - 112 Y HA 4.906 - 112 Y C 172.663 - 112 Y CA 55.969 - 112 Y CB 43.238 - 112 Y N 127.591 - 113 R HN 9.075 - 113 R HA 5.245 - 113 R C 177.068 - 113 R CA 55.409 - 113 R CB 35.896 - 113 R CG 26.821 - 113 R N 117.987 - 114 F HN 8.000 - 114 F HA 5.167 - 114 F C 176.390 - 114 F CA 59.698 - 114 F CB 40.144 - 114 F N 124.857 - 115 V HN 8.124 - 115 V HA 4.385 - 115 V C 176.360 - 115 V CA 61.750 - 115 V CB 31.797 - 115 V N 116.286 - 117 D HN 8.488 - 117 D HA 4.255 - 117 D C 177.389 - 117 D CA 53.271 - 117 D CB 38.480 - 117 D N 120.353 - 118 L HN 7.596 - 118 L HA 3.792 - 118 L C 178.650 - 118 L CA 56.715 - 118 L CB 40.381 - 118 L CG 26.061 - 118 L N 125.385 - 119 Q HN 8.788 - 119 Q HA 4.594 - 119 Q C 179.747 - 119 Q CA 59.885 - 119 Q CB 28.468 - 119 Q CG 33.693 - 119 Q N 121.364 - 120 S HN 7.720 - 120 S HA 4.242 - 120 S C 175.096 - 120 S CA 61.190 - 120 S CB 62.227 - 120 S N 115.482 - 121 L HN 7.127 - 121 L HA 4.437 - 121 L C 178.067 - 121 L CA 57.461 - 121 L CB 43.643 - 121 L CG 27.462 - 121 L N 120.997 - 122 L HN 8.944 - 122 L HA 4.359 - 122 L C 178.039 - 122 L CA 55.969 - 122 L CB 43.884 - 122 L CG 26.621 - 122 L N 113.736 - 123 G HN 8.241 - 123 G HA2 4.177 - 123 G HA3 3.838 - 123 G C 173.420 - 123 G CA 45.125 - 123 G N 105.005 - 124 Y HN 6.795 - 124 Y HA 5.011 - 124 Y C 175.215 - 124 Y CA 56.901 - 124 Y CB 42.511 - 124 Y N 116.355 - 125 T HN 8.202 - 125 T HA 4.633 - 125 T CA 59.139 - 125 T CB 67.913 - 125 T N 109.991 - 126 P HA 2.640 - 126 P C 176.933 - 126 P CA 64.920 - 126 P CB 29.662 - 126 P CG 25.615 - 126 P N 135.339 - 127 E HN 8.124 - 127 E HA 3.604 - 127 E C 179.931 - 127 E CA 60.444 - 127 E CB 28.246 - 127 E CG 36.828 - 127 E N 113.617 - 128 E HN 7.635 - 128 E HA 3.994 - 128 E C 179.368 - 128 E CA 58.952 - 128 E CB 30.574 - 128 E CG 36.876 - 128 E N 121.379 - 129 L HN 7.466 - 129 L HA 3.968 - 129 L C 178.898 - 129 L CA 57.295 - 129 L CB 41.332 - 129 L CG 27.028 - 129 L N 120.790 - 130 H HN 8.788 - 130 H HA 4.125 - 130 H C 178.417 - 130 H CA 57.461 - 130 H CB 31.023 - 130 H N 118.102 - 131 A HN 7.687 - 131 A HA 4.359 - 131 A C 180.961 - 131 A CA 54.663 - 131 A CB 18.094 - 131 A N 120.491 - 132 M HN 7.739 - 132 M HA 4.229 - 132 M C 177.291 - 132 M CA 58.579 - 132 M CB 33.717 - 132 M CG 31.798 - 132 M N 118.079 - 133 L HN 7.609 - 133 L HA 4.385 - 133 L C 175.293 - 133 L CA 54.104 - 133 L CB 42.308 - 133 L CG 27.255 - 133 L N 118.860 - 134 D HN 7.772 - 134 D HA 4.463 - 134 D C 175.361 - 134 D CA 55.223 - 134 D CB 39.872 - 134 D N 118.791 - 138 D HN 8.391 - 138 D HA 4.594 - 138 D C 175.695 - 138 D CA 54.477 - 138 D CB 41.096 - 138 D N 121.709 - 139 A HN 8.156 - 139 A HA 4.398 - 139 A C 176.492 - 139 A CA 52.239 - 139 A CB 19.872 - 139 A N 125.339 - 140 D HN 7.948 - 140 D HA 4.385 - 140 D CA 55.969 - 140 D CB 42.048 - 140 D N 126.051 - -S2 -3 0.804472086018 T -4 0.826352642999 F -5 0.860532271459 K -6 0.871859281861 D -7 0.851640096376 Y -8 0.832418093167 V -9 0.800956864161 R -10 0.742701708545 D -11 0.664719620744 R -12 0.588904718445 A -13 0.538765378925 D -14 0.395537830173 L -15 0.379020051994 N -16 0.395480343554 K -17 0.545009523708 D -18 0.558757729269 K -20 0.63406846002 V -21 0.771604649241 I -24 0.879116583958 A -25 0.859812812122 A -26 0.835552098209 L -27 0.825543687484 A -28 0.804879658356 G -29 0.777793415964 Y -30 0.693153852024 T -31 0.647696266104 G -32 0.613837247215 S -33 0.62155117766 G -34 0.663070771458 P -35 0.742122172606 I -36 0.853315290767 Q -37 0.90775012034 L -38 0.909045340007 W -39 0.900829546709 Q -40 0.880727785309 F -41 0.879621987861 L -42 0.878392489001 L -43 0.887987812153 E -44 0.889003741569 L -45 0.879969715928 L -46 0.872068979355 T -47 0.853783979569 D -48 0.829207647788 K -49 0.796218105549 S -50 0.765404719502 C -51 0.779762987548 Q -52 0.816136176521 S -53 0.869076504872 F -54 0.879957025644 I -55 0.845995641688 S -56 0.829049021754 W -57 0.815106138934 T -58 0.835362633606 G -59 0.841960593834 D -60 0.85721414308 G -61 0.882678848316 W -62 0.910482997689 E -63 0.934606998374 F -64 0.926679316003 K -65 0.891162643496 L -66 0.843329698938 S -67 0.830124859187 D -68 0.845163882913 P -69 0.884917947639 D -70 0.896899635298 E -71 0.903185637571 V -72 0.895062976881 A -73 0.885389259412 R -74 0.870243407165 R -75 0.850074646846 W -76 0.837702412908 G -77 0.834871086111 K -78 0.844432858208 R -79 0.859136433985 K -80 0.840011620583 N -81 0.798504916051 K -82 0.736064866678 P -83 0.712872225364 K -84 0.730068499233 M -85 0.791167630122 N -86 0.853148458988 Y -87 0.888177044816 E -88 0.893472660208 K -89 0.888965315323 L -90 0.879174619344 S -91 0.864457324857 R -92 0.857393142205 G -93 0.860985643656 L -94 0.869180820615 R -95 0.850155454797 Y -96 0.828808842352 Y -100 0.853004894316 N -101 0.846022834957 I -102 0.845495809056 I -103 0.826180994218 H -104 0.79998631379 K -105 0.785027842744 T -106 0.782274007629 A -107 0.781477921876 G -108 0.789249029784 K -109 0.794036060215 R -110 0.832058355588 Y -111 0.861875585935 V -112 0.892653291009 Y -113 0.882710724341 R -114 0.840505256644 F -115 0.798251754321 V -117 0.810184165384 D -118 0.844158656165 L -119 0.859890704854 Q -120 0.833031538042 S -121 0.788414728594 L -122 0.760211263945 L -123 0.748437368259 G -124 0.789834174506 Y -125 0.836652666989 T -126 0.90073544606 P -127 0.915747022912 E -128 0.909725357295 E -129 0.895482625617 L -130 0.885498299292 H -131 0.868033004422 A -132 0.844377321338 M -133 0.819677788917 L -134 0.806436718068 D -138 0.70671739407 D -139 0.663764071776 A -140 0.638401916935 D - -pH -6.50 diff --git a/train_model/shifts/5999.tab b/train_model/shifts/5999.tab deleted file mode 100644 index 1a8f375..0000000 --- a/train_model/shifts/5999.tab +++ /dev/null @@ -1,887 +0,0 @@ -REMARK 22 N N 115.258 106.410 53.909 -REMARK 22 N HN 8.612 106.410 53.909 -REMARK 22 N CA 56.100 106.410 53.909 -REMARK 22 N HA 4.657 106.410 53.909 -REMARK 22 N CB 38.190 106.410 53.909 -REMARK 75 D N 128.343 122.180 53.909 -REMARK 75 D HN 8.914 122.180 53.909 -REMARK 75 D CA 55.180 122.180 53.909 -REMARK 75 D HA 4.108 122.180 53.909 -REMARK 75 D CB 39.700 122.180 53.909 -REMARK 76 G N 103.124 92.580 53.909 -REMARK 76 G HN 8.498 92.580 53.909 -REMARK 76 G CA 45.750 92.580 53.909 -REMARK 76 G HA3 3.514 92.580 53.909 -REMARK 76 G HA2 3.965 92.580 53.909 -REMARK 78 K N 122.395 99.070 53.909 -REMARK 78 K HN 8.426 99.070 53.909 -REMARK 78 K CA 56.263 99.070 53.909 -REMARK 78 K HA 4.644 99.070 53.909 -REMARK 78 K CB 32.803 99.070 53.909 -REMARK 78 K CG 25.520 99.070 53.909 -REMARK 104 S N 116.923 123.800 53.909 -REMARK 104 S HN 8.317 123.800 53.909 -REMARK 104 S CA 57.070 123.800 53.909 -REMARK 104 S HA 4.774 123.800 53.909 -REMARK 104 S CB 65.880 123.800 53.909 -REMARK 105 S CA 60.570 92.010 53.909 -REMARK 105 S HA 4.227 92.010 53.909 -REMARK 105 S CB 62.900 92.010 53.909 -REMARK 106 I N 117.161 152.260 53.909 -REMARK 106 I HN 7.617 152.260 53.909 -REMARK 106 I CA 62.180 152.260 53.909 -REMARK 106 I HA 4.237 152.260 53.909 -REMARK 106 I CB 39.202 152.260 53.909 -REMARK 107 K N 123.109 162.680 53.909 -REMARK 107 K HN 7.425 162.680 53.909 -REMARK 107 K CA 55.720 162.680 53.909 -REMARK 107 K HA 4.524 162.680 53.909 -REMARK 107 K CB 33.612 162.680 53.909 -REMARK 107 K CG 24.982 162.680 53.909 -REMARK 108 S N 121.919 90.130 53.909 -REMARK 108 S HN 8.447 90.130 53.909 -REMARK 108 S CA 58.690 90.130 53.909 -REMARK 108 S HA 4.677 90.130 53.909 -REMARK 108 S CB 63.950 90.130 53.909 -REMARK 119 E N 127.833 140.230 53.909 -REMARK 119 E HN 8.616 140.230 53.909 -REMARK 119 E CA 56.803 140.230 53.909 -REMARK 119 E HA 4.281 140.230 53.909 -REMARK 119 E CB 31.180 140.230 53.909 -REMARK 119 E CG 36.840 140.230 53.909 - -DATA SEQUENCE GAMAMPMIEY LERFSLKAKI NNTTNLDYSR RFLEPFLRGI NVVYTPPQSF -DATA SEQUENCE QSAPRVYRVN GLSRAPASSE TFEHDGKKVT IASYFHSRNY PLKFPQLHCL -DATA SEQUENCE NVGSSIKSIL LPIELCSIEE GQALNRKDGA TQVANMIKYA ATS - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 A CA 52.500 - 2 A HA 4.377 - 2 A CB 19.896 - 3 M N 120.016 - 3 M HN 8.488 - 3 M CA 55.200 - 3 M HA 4.520 - 3 M CB 33.340 - 3 M CG 32.260 - 4 A N 125.488 - 4 A HN 8.205 - 4 A CA 51.881 - 4 A HA 4.571 - 4 A CB 20.184 - 5 M N 122.633 - 5 M HN 8.481 - 5 M CA 53.265 - 5 M HA 4.928 - 5 M CB 35.760 - 5 M CG 31.180 - 6 P CA 63.810 - 6 P HA 4.519 - 6 P CB 33.340 - 6 P CG 28.480 - 7 M N 125.964 - 7 M HN 9.130 - 7 M CA 57.396 - 7 M HA 4.512 - 7 M CB 31.450 - 7 M CG 34.420 - 8 I N 119.540 - 8 I HN 9.072 - 8 I CA 64.823 - 8 I HA 3.566 - 8 I CB 36.822 - 9 E N 118.588 - 9 E HN 6.418 - 9 E CA 58.928 - 9 E HA 4.234 - 9 E CB 30.106 - 9 E CG 36.578 - 10 Y N 120.492 - 10 Y HN 8.272 - 10 Y CA 62.190 - 10 Y HA 4.392 - 10 Y CB 39.810 - 11 L N 117.161 - 11 L HN 8.547 - 11 L CA 58.420 - 11 L HA 3.973 - 11 L CB 42.240 - 11 L CG 27.578 - 12 E N 120.492 - 12 E HN 8.478 - 12 E CA 60.255 - 12 E HA 4.017 - 12 E CB 30.640 - 12 E CG 36.448 - 13 R N 115.258 - 13 R HN 8.362 - 13 R CA 58.960 - 13 R HA 3.772 - 13 R CB 31.313 - 13 R CG 27.670 - 14 F N 111.927 - 14 F HN 7.759 - 14 F CA 58.740 - 14 F HA 4.628 - 14 F CB 39.767 - 15 S N 111.213 - 15 S HN 7.162 - 15 S CA 59.730 - 15 S HA 4.324 - 15 S CB 64.890 - 16 L N 118.351 - 16 L HN 8.574 - 16 L CA 56.800 - 16 L HA 4.086 - 16 L CB 42.780 - 16 L CG 27.940 - 17 K N 112.793 - 17 K HN 7.371 - 17 K CA 56.800 - 17 K HA 3.917 - 17 K CB 28.900 - 17 K CG 24.980 - 18 A N 118.826 - 18 A HN 7.422 - 18 A CA 51.140 - 18 A HA 4.297 - 18 A CB 22.010 - 19 K N 116.923 - 19 K HN 7.857 - 19 K CA 55.356 - 19 K HA 4.085 - 19 K CB 31.972 - 19 K CG 24.177 - 20 I N 127.393 - 20 I HN 10.079 - 20 I CA 61.800 - 20 I HA 3.957 - 20 I CB 37.500 - 21 N N 125.726 - 21 N HN 8.967 - 21 N CA 52.210 - 21 N HA 4.937 - 21 N CB 40.350 - 23 T N 108.213 - 23 T HN 8.592 - 23 T CA 61.650 - 23 T HA 4.542 - 23 T CB 70.280 - 24 T N 122.633 - 24 T HN 7.497 - 24 T CA 65.970 - 24 T HA 3.876 - 24 T CB 69.470 - 25 N N 124.061 - 25 N HN 8.662 - 25 N CA 51.140 - 25 N HA 5.199 - 25 N CB 39.202 - 26 L N 124.536 - 26 L HN 10.180 - 26 L CA 56.260 - 26 L HA 4.095 - 26 L CB 40.600 - 26 L CG 28.370 - 27 D N 119.218 - 27 D HN 8.371 - 27 D CA 58.220 - 27 D HA 4.127 - 27 D CB 40.787 - 28 Y N 115.496 - 28 Y HN 7.235 - 28 Y CA 59.230 - 28 Y HA 4.517 - 28 Y CB 37.380 - 29 S N 112.313 - 29 S HN 7.359 - 29 S CA 57.880 - 29 S HA 4.557 - 29 S CB 64.080 - 30 R N 124.213 - 30 R HN 7.364 - 30 R CA 61.125 - 30 R HA 3.465 - 30 R CB 31.180 - 30 R CG 28.480 - 31 R N 115.258 - 31 R HN 8.398 - 31 R CA 58.600 - 31 R HA 4.097 - 31 R CB 29.570 - 31 R CG 26.812 - 32 F N 114.306 - 32 F HN 7.104 - 32 F CA 57.427 - 32 F HA 4.877 - 32 F CB 39.995 - 33 L N 122.157 - 33 L HN 8.083 - 33 L CA 57.340 - 33 L HA 4.254 - 33 L CB 44.120 - 33 L CG 27.316 - 34 E N 117.635 - 34 E HN 8.358 - 34 E CA 63.200 - 34 E HA 4.035 - 34 E CB 27.600 - 34 E CG 39.000 - 35 P CA 65.900 - 35 P HA 4.304 - 35 P CB 31.204 - 35 P CG 28.460 - 36 F N 115.883 - 36 F HN 6.966 - 36 F CA 60.333 - 36 F HA 4.365 - 36 F CB 39.995 - 37 L N 115.971 - 37 L HN 7.816 - 37 L CA 55.180 - 37 L HA 4.085 - 37 L CB 44.221 - 37 L CG 26.260 - 38 R N 117.161 - 38 R HN 7.370 - 38 R CA 59.010 - 38 R HA 3.700 - 38 R CB 29.830 - 38 R CG 27.300 - 39 G N 114.068 - 39 G HN 8.975 - 39 G CA 45.540 - 39 G HA3 3.478 - 39 G HA2 4.200 - 40 I N 117.875 - 40 I HN 7.509 - 40 I CA 61.918 - 40 I HA 4.267 - 40 I CB 39.270 - 41 N N 120.968 - 41 N HN 8.396 - 41 N CA 51.881 - 41 N HA 5.782 - 41 N CB 40.080 - 42 V N 114.306 - 42 V HN 9.181 - 42 V CA 58.210 - 42 V HA 5.082 - 42 V CB 35.770 - 43 V N 120.492 - 43 V HN 8.973 - 43 V CA 61.650 - 43 V HA 4.457 - 43 V CB 32.800 - 44 Y N 131.436 - 44 Y HN 9.575 - 44 Y CA 55.562 - 44 Y HA 5.366 - 44 Y CB 40.519 - 45 T N 124.673 - 45 T HN 8.100 - 45 T CA 58.960 - 45 T HA 4.327 - 45 T CB 69.200 - 46 P CA 60.840 - 46 P HA 3.947 - 46 P CB 30.220 - 46 P CG 27.100 - 47 P CA 62.440 - 47 P HA 4.027 - 47 P CB 32.010 - 47 P CG 27.840 - 48 Q N 125.964 - 48 Q HN 8.972 - 48 Q CA 59.382 - 48 Q HA 4.243 - 48 Q CB 26.708 - 48 Q CG 33.928 - 49 S N 112.879 - 49 S HN 8.529 - 49 S CA 60.300 - 49 S HA 4.277 - 49 S CB 62.400 - 50 F N 122.733 - 50 F HN 8.250 - 50 F CA 58.150 - 50 F HA 4.471 - 50 F CB 37.110 - 51 Q N 116.447 - 51 Q HN 7.992 - 51 Q CA 56.803 - 51 Q HA 4.050 - 51 Q CB 26.743 - 51 Q CG 34.134 - 52 S N 113.830 - 52 S HN 8.503 - 52 S CA 56.530 - 52 S HA 4.803 - 52 S CB 65.430 - 53 A N 127.629 - 53 A HN 8.466 - 53 A CA 50.824 - 53 A HA 4.677 - 53 A CB 18.780 - 54 P CA 63.000 - 54 P HA 5.027 - 54 P CB 32.800 - 54 P CG 28.480 - 55 R N 120.492 - 55 R HN 8.450 - 55 R CA 54.900 - 55 R HA 4.635 - 55 R CB 35.220 - 55 R CG 26.870 - 56 V N 123.109 - 56 V HN 8.095 - 56 V CA 61.389 - 56 V HA 5.065 - 56 V CB 33.070 - 57 Y N 125.083 - 57 Y HN 9.154 - 57 Y CA 57.340 - 57 Y HA 4.923 - 57 Y CB 45.200 - 58 R N 121.681 - 58 R HN 8.668 - 58 R CA 55.180 - 58 R HA 5.059 - 58 R CB 31.720 - 58 R CG 27.410 - 59 V N 126.677 - 59 V HN 9.082 - 59 V CA 64.080 - 59 V HA 3.888 - 59 V CB 32.530 - 60 N N 124.774 - 60 N HN 9.377 - 60 N CA 53.994 - 60 N HA 4.948 - 60 N CB 40.520 - 61 G N 105.258 - 61 G HN 7.536 - 61 G CA 45.540 - 61 G HA3 3.570 - 61 G HA2 4.300 - 62 L N 122.633 - 62 L HN 9.292 - 62 L CA 53.465 - 62 L HA 5.132 - 62 L CB 45.750 - 62 L CG 27.316 - 63 S N 118.113 - 63 S HN 9.002 - 63 S CA 58.800 - 63 S HA 4.399 - 63 S CB 64.620 - 64 R N 122.157 - 64 R HN 9.067 - 64 R CA 59.230 - 64 R HA 4.142 - 64 R CB 30.325 - 64 R CG 27.581 - 65 A N 122.157 - 65 A HN 9.052 - 65 A CA 49.522 - 65 A HA 4.919 - 65 A CB 20.390 - 66 P CA 62.190 - 66 P HA 3.537 - 66 P CB 33.610 - 66 P CG 28.210 - 67 A N 123.585 - 67 A HN 7.621 - 67 A CA 56.200 - 67 A HA 3.919 - 67 A CB 18.780 - 68 S N 106.693 - 68 S HN 7.613 - 68 S CA 59.230 - 68 S HA 4.207 - 68 S CB 62.974 - 69 S N 115.258 - 69 S HN 7.906 - 69 S CA 58.960 - 69 S HA 4.733 - 69 S CB 65.351 - 70 E N 124.774 - 70 E HN 7.745 - 70 E CA 57.073 - 70 E HA 4.317 - 70 E CB 31.180 - 70 E CG 36.308 - 71 T N 114.544 - 71 T HN 8.262 - 71 T CA 60.580 - 71 T HA 5.277 - 71 T CB 72.440 - 72 F N 121.443 - 72 F HN 9.014 - 72 F CA 55.990 - 72 F HA 4.845 - 72 F CB 41.430 - 73 E N 121.681 - 73 E HN 8.137 - 73 E CA 55.450 - 73 E HA 4.777 - 73 E CB 30.910 - 73 E CG 37.110 - 74 H N 125.250 - 74 H HN 8.777 - 74 H CA 55.990 - 74 H HA 4.631 - 74 H CB 33.610 - 77 K N 120.492 - 77 K HN 7.654 - 77 K CA 54.370 - 77 K HA 4.635 - 77 K CB 35.490 - 77 K CG 24.710 - 79 V N 122.395 - 79 V HN 8.667 - 79 V CA 59.499 - 79 V HA 4.767 - 79 V CB 35.499 - 80 T N 111.689 - 80 T HN 8.214 - 80 T CA 60.309 - 80 T HA 5.483 - 80 T CB 71.500 - 81 I N 121.681 - 81 I HN 8.539 - 81 I CA 64.559 - 81 I HA 3.966 - 81 I CB 36.570 - 82 A N 117.637 - 82 A HN 7.731 - 82 A CA 55.990 - 82 A HA 4.277 - 82 A CB 18.510 - 83 S N 117.161 - 83 S HN 8.461 - 83 S CA 61.920 - 83 S HA 4.377 - 83 S CB 63.005 - 84 Y N 125.726 - 84 Y HN 8.980 - 84 Y CA 61.387 - 84 Y HA 4.222 - 84 Y CB 38.350 - 85 F N 119.302 - 85 F HN 8.197 - 85 F CA 65.088 - 85 F HA 3.718 - 85 F CB 37.656 - 86 H N 120.254 - 86 H HN 8.120 - 86 H CA 61.387 - 86 H HA 3.749 - 86 H CB 31.454 - 87 S N 116.685 - 87 S HN 8.771 - 87 S CA 61.650 - 87 S HA 4.312 - 87 S CB 63.195 - 88 R N 121.443 - 88 R HN 7.043 - 88 R CA 55.724 - 88 R HA 4.297 - 88 R CB 29.028 - 88 R CG 26.600 - 89 N N 112.165 - 89 N HN 7.908 - 89 N CA 54.376 - 89 N HA 4.417 - 89 N CB 37.117 - 90 Y N 119.064 - 90 Y HN 8.271 - 90 Y CA 57.073 - 90 Y HA 4.665 - 90 Y CB 39.540 - 91 P CA 62.100 - 91 P HA 4.249 - 91 P CB 31.450 - 91 P CG 27.940 - 92 L N 125.133 - 92 L HN 8.990 - 92 L CA 54.910 - 92 L HA 4.033 - 92 L CB 40.350 - 92 L CG 27.316 - 93 K N 127.863 - 93 K HN 11.613 - 93 K CA 58.690 - 93 K HA 3.737 - 93 K CB 32.803 - 93 K CG 25.522 - 94 F N 115.734 - 94 F HN 8.990 - 94 F CA 53.830 - 94 F HA 5.431 - 94 F CB 39.540 - 95 P CA 65.430 - 95 P HA 4.227 - 95 P CB 32.530 - 95 P CG 27.140 - 96 Q N 117.399 - 96 Q HN 8.695 - 96 Q CA 55.450 - 96 Q HA 4.587 - 96 Q CB 26.870 - 96 Q CG 33.880 - 97 L N 121.443 - 97 L HN 7.337 - 97 L CA 54.522 - 97 L HA 5.021 - 97 L CB 42.780 - 97 L CG 27.316 - 98 H N 124.061 - 98 H HN 7.485 - 98 H CA 59.490 - 98 H HA 4.307 - 98 H CB 31.700 - 99 C N 116.685 - 99 C HN 8.471 - 99 C CA 58.420 - 99 C HA 4.747 - 99 C CB 31.278 - 100 L N 118.473 - 100 L HN 8.840 - 100 L CA 54.786 - 100 L HA 4.625 - 100 L CB 42.636 - 100 L CG 24.980 - 101 N N 121.919 - 101 N HN 8.772 - 101 N CA 52.145 - 101 N HA 5.267 - 101 N CB 39.000 - 102 V N 120.016 - 102 V HN 8.967 - 102 V CA 59.769 - 102 V HA 5.046 - 102 V CB 33.340 - 103 G N 109.072 - 103 G HN 8.293 - 103 G CA 44.707 - 103 G HA3 4.118 - 103 G HA2 4.282 - 109 I N 123.347 - 109 I HN 7.913 - 109 I CA 61.380 - 109 I HA 4.087 - 109 I CB 40.520 - 110 L N 125.250 - 110 L HN 8.110 - 110 L CA 52.930 - 110 L HA 5.293 - 110 L CB 43.580 - 110 L CG 27.140 - 111 L N 118.351 - 111 L HN 8.693 - 111 L CA 50.559 - 111 L HA 4.877 - 111 L CB 44.930 - 111 L CG 25.730 - 112 P CA 62.460 - 112 P HA 4.897 - 112 P CB 32.500 - 112 P CG 28.900 - 113 I N 128.819 - 113 I HN 9.900 - 113 I CA 66.780 - 113 I HA 3.387 - 113 I CB 38.670 - 114 E N 114.782 - 114 E HN 9.212 - 114 E CA 57.612 - 114 E HA 4.627 - 114 E CB 30.370 - 114 E CG 36.840 - 115 L N 120.492 - 115 L HN 7.135 - 115 L CA 54.522 - 115 L HA 4.850 - 115 L CB 42.510 - 116 C N 115.971 - 116 C HN 7.786 - 116 C CA 58.150 - 116 C HA 5.972 - 116 C CB 31.180 - 117 S N 117.399 - 117 S HN 9.129 - 117 S CA 57.340 - 117 S HA 5.072 - 117 S CB 66.510 - 118 I N 120.730 - 118 I HN 9.075 - 118 I CA 59.805 - 118 I HA 4.536 - 118 I CB 40.523 - 120 E N 123.993 - 120 E HN 8.587 - 120 E CA 57.880 - 120 E HA 4.149 - 120 E CB 30.640 - 120 E CG 36.570 - 121 G N 109.548 - 121 G HN 8.628 - 121 G CA 46.134 - 121 G HA3 3.735 - 121 G HA2 3.950 - 122 Q N 119.302 - 122 Q HN 7.920 - 122 Q CA 56.260 - 122 Q HA 4.290 - 122 Q CB 29.326 - 122 Q CG 34.420 - 123 A N 123.585 - 123 A HN 8.219 - 123 A CA 53.201 - 123 A HA 4.167 - 123 A CB 19.050 - 124 L N 119.302 - 124 L HN 7.953 - 124 L CA 55.578 - 124 L HA 4.256 - 124 L CB 42.108 - 124 L CG 27.316 - 125 N N 118.113 - 125 N HN 8.134 - 125 N CA 53.201 - 125 N HA 4.737 - 125 N CB 38.410 - 126 R N 120.730 - 126 R HN 7.984 - 126 R CA 56.454 - 126 R HA 4.368 - 126 R CB 30.799 - 126 R CG 27.361 - 127 K N 122.303 - 127 K HN 8.338 - 127 K CA 56.673 - 127 K HA 4.320 - 127 K CB 32.631 - 127 K CG 24.836 - 128 D N 120.883 - 128 D HN 8.332 - 128 D CA 54.786 - 128 D HA 4.626 - 128 D CB 41.315 - 129 G N 109.463 - 129 G HN 8.298 - 129 G CA 45.600 - 129 G HA2 3.870 - 130 A N 123.585 - 130 A HN 8.132 - 130 A CA 52.937 - 130 A HA 4.382 - 130 A CB 19.392 - 131 T N 113.354 - 131 T HN 8.046 - 131 T CA 62.604 - 131 T HA 4.277 - 131 T CB 69.550 - 132 Q N 122.633 - 132 Q HN 8.235 - 132 Q CA 56.234 - 132 Q HA 4.411 - 132 Q CB 29.295 - 132 Q CG 34.058 - 133 V N 121.353 - 133 V HN 8.062 - 133 V CA 62.974 - 133 V HA 4.058 - 133 V CB 32.599 - 134 A N 126.202 - 134 A HN 8.278 - 134 A CA 52.937 - 134 A HA 4.277 - 134 A CB 19.340 - 135 N N 117.161 - 135 N HN 8.232 - 135 N CA 53.465 - 135 N HA 4.626 - 135 N CB 38.674 - 136 M N 120.254 - 136 M HN 8.100 - 136 M CA 56.000 - 136 M HA 4.438 - 136 M CB 32.731 - 136 M CG 31.972 - 137 I N 121.919 - 137 I HN 7.971 - 137 I CA 61.654 - 137 I HA 4.017 - 137 I CB 38.670 - 138 K N 124.536 - 138 K HN 8.081 - 138 K CA 56.133 - 138 K HA 4.255 - 138 K CB 32.806 - 138 K CG 25.056 - 139 Y N 121.205 - 139 Y HN 8.080 - 139 Y CA 57.950 - 139 Y HA 4.542 - 139 Y CB 38.862 - 140 A N 125.633 - 140 A HN 8.040 - 140 A CA 52.145 - 140 A HA 4.311 - 140 A CB 19.656 - 141 A N 123.585 - 141 A HN 8.166 - 141 A CA 52.409 - 141 A HA 4.382 - 141 A CB 19.656 - 142 T N 112.641 - 142 T HN 8.071 - 142 T CA 61.524 - 142 T HA 4.397 - 142 T CB 69.900 - 143 S N 123.347 - 143 S HN 7.896 - 143 S CA 59.971 - 143 S HA 4.296 - 143 S CB 64.710 - -S2 -2 0.397822563589 A -3 0.46912768644 M -4 0.605401019773 A -5 0.704408872163 M -6 0.756840204693 P -7 0.813709326952 M -8 0.865229395955 I -9 0.882706554863 E -10 0.885501014108 Y -11 0.885950934071 L -12 0.880787327205 E -13 0.863180230369 R -14 0.826056869156 F -15 0.812755757546 S -16 0.81295198485 L -17 0.830720136644 K -18 0.827321752759 A -19 0.810553139175 K -20 0.780480173594 I -21 0.734736004981 N -23 0.783843034982 T -24 0.857692455652 T -25 0.874776004229 N -26 0.873714117598 L -27 0.868166286705 D -28 0.862899330859 Y -29 0.869602540629 S -30 0.878816896644 R -31 0.861784372079 R -32 0.868440975113 F -33 0.87290434228 L -34 0.90714136911 E -35 0.880495811972 P -36 0.867807404284 F -37 0.843518420828 L -38 0.834978699265 R -39 0.810937705082 G -40 0.830057720186 I -41 0.865986687473 N -42 0.914005745636 V -43 0.902038049879 V -44 0.892109185558 Y -45 0.865745628309 T -46 0.865986292484 P -47 0.852703617243 P -48 0.833972690169 Q -49 0.790926175372 S -50 0.768175123931 F -51 0.761792755153 Q -52 0.771504996292 S -53 0.768471496984 A -54 0.794876250404 P -55 0.825862278542 R -56 0.866760149163 V -57 0.866414348534 Y -58 0.853658822585 R -59 0.825222797196 V -60 0.815702006818 N -61 0.804959451609 G -62 0.815843416051 L -63 0.803058715153 S -64 0.827385783209 R -65 0.847267539625 A -66 0.879947366835 P -67 0.863885065887 A -68 0.810208641652 S -69 0.788664420424 S -70 0.792665601841 E -71 0.832954027333 T -72 0.831508187577 F -73 0.816405518757 E -74 0.802719772147 H -77 0.857383679309 K -79 0.90214897291 V -80 0.906408531097 T -81 0.893913632595 I -82 0.885390262214 A -83 0.890974111818 S -84 0.912936175781 Y -85 0.93289901483 F -86 0.923106824478 H -87 0.878080666965 S -88 0.810227782375 R -89 0.766238260046 N -90 0.719929105188 Y -91 0.749069554773 P -92 0.789895943504 L -93 0.87166785737 K -94 0.87629891679 F -95 0.854136373255 P -96 0.851672195039 Q -97 0.857492816967 L -98 0.867883627775 H -99 0.825458068224 C -100 0.824144555328 L -101 0.820162972524 N -102 0.841250841209 V -103 0.775031716845 G -109 0.624654768927 I -110 0.841324365538 L -111 0.897947679888 L -112 0.915689351925 P -113 0.917421688668 I -114 0.905840702437 E -115 0.897437435353 L -116 0.892517087779 C -117 0.879795389582 S -118 0.856608434678 I -120 0.715671795007 E -121 0.595925860317 G -122 0.480688632839 Q -123 0.423295092092 A -124 0.371082578811 L -125 0.321338533388 N -126 0.348583594703 R -127 0.418042658897 K -128 0.550761841546 D -129 0.497388503177 G -130 0.400089535985 A -131 0.354869448545 T -132 0.319272512686 Q -133 0.324461067553 V -134 0.272239533656 A -135 0.248809268946 N -136 0.230672007374 M -137 0.229183716693 I -138 0.264217061458 K -139 0.286877967337 Y -140 0.29922589275 A -141 0.238039251452 A -142 0.178847761257 T -143 0.142979675337 S - -pH -6.80 diff --git a/train_model/shifts/6007.tab b/train_model/shifts/6007.tab deleted file mode 100644 index fc601d6..0000000 --- a/train_model/shifts/6007.tab +++ /dev/null @@ -1,809 +0,0 @@ -REMARK 94 T HN 8.250 55.243 28.071 -REMARK 94 T N 113.600 55.243 28.071 -REMARK 94 T CA 61.600 55.243 28.071 -REMARK 94 T CB 70.450 55.243 28.071 -REMARK 94 T C 173.640 55.243 28.071 -REMARK 94 T HA 4.330 55.243 28.071 -REMARK 95 E HN 8.600 61.160 28.071 -REMARK 95 E N 124.800 61.160 28.071 -REMARK 95 E CA 56.750 61.160 28.071 -REMARK 95 E CB 29.860 61.160 28.071 -REMARK 95 E C 176.190 61.160 28.071 -REMARK 95 E HA 4.070 61.160 28.071 -REMARK 95 E CG 36.390 61.160 28.071 -REMARK 96 I HN 7.960 58.230 28.071 -REMARK 96 I N 122.890 58.230 28.071 -REMARK 96 I CA 61.050 58.230 28.071 -REMARK 96 I CB 38.730 58.230 28.071 -REMARK 96 I C 176.410 58.230 28.071 -REMARK 96 I HA 4.150 58.230 28.071 -REMARK 97 T HN 8.210 55.023 28.071 -REMARK 97 T N 118.380 55.023 28.071 -REMARK 97 T CA 61.860 55.023 28.071 -REMARK 97 T CB 69.800 55.023 28.071 -REMARK 97 T C 174.000 55.023 28.071 -REMARK 97 T HA 4.280 55.023 28.071 -REMARK 98 A HN 8.170 52.210 28.071 -REMARK 98 A N 126.160 52.210 28.071 -REMARK 98 A CA 52.320 52.210 28.071 -REMARK 98 A CB 19.340 52.210 28.071 -REMARK 98 A C 177.140 52.210 28.071 -REMARK 98 A HA 4.290 52.210 28.071 -REMARK 136 I HA 4.400 47.933 28.071 -REMARK 136 I CA 61.220 47.933 28.071 -REMARK 136 I CB 39.680 47.933 28.071 -REMARK 137 V HA 4.070 61.760 28.071 -REMARK 137 V CB 33.590 61.760 28.071 -REMARK 137 V CA 63.960 61.760 28.071 - -DATA SEQUENCE ALQTVCLKGT KVHMKCFLAF TQTKTFHEAS EDcISRGGTL STPQTGSEND -DATA SEQUENCE ALYEYLRQSV GNEAEIWLGL NDMAAEGTWV DMTGARIAYK NWETEITAQP -DATA SEQUENCE DGGKTENcAV LSGAANGKWF DKRcRDQLPY IcQFGIV - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 20 F HN 9.000 - 20 F N 120.880 - 20 F HA 4.330 - 20 F CB 40.330 - 20 F CA 58.330 - 21 T HN 7.900 - 21 T N 108.520 - 21 T CA 62.060 - 21 T CB 68.750 - 21 T C 175.900 - 21 T HA 4.170 - 22 Q HN 7.690 - 22 Q N 122.710 - 22 Q CA 56.180 - 22 Q CB 28.120 - 22 Q C 174.980 - 22 Q HA 4.440 - 22 Q CG 34.070 - 23 T HN 7.990 - 23 T N 113.370 - 23 T CA 61.120 - 23 T CB 69.340 - 23 T C 175.380 - 23 T HA 4.150 - 24 K HN 9.010 - 24 K N 121.620 - 24 K CA 55.590 - 24 K CB 40.530 - 24 K C 177.840 - 24 K HA 5.080 - 24 K CG 40.500 - 25 T HN 8.710 - 25 T N 114.650 - 25 T CA 61.730 - 25 T CB 71.190 - 25 T C 174.440 - 25 T HA 5.880 - 26 F HN 7.530 - 26 F N 121.890 - 26 F CB 39.830 - 26 F CA 61.890 - 26 F C 176.620 - 26 F HA 2.130 - 27 H HN 8.130 - 27 H N 115.170 - 27 H CA 59.900 - 27 H CB 29.950 - 27 H C 177.860 - 27 H HA 3.700 - 28 E HN 7.210 - 28 E N 117.370 - 28 E CA 58.870 - 28 E CB 30.890 - 28 E C 179.170 - 28 E HA 3.810 - 28 E CG 37.510 - 29 A HN 8.640 - 29 A N 125.320 - 29 A CA 55.110 - 29 A CB 18.530 - 29 A C 177.580 - 29 A HA 2.950 - 30 S HN 7.920 - 30 S N 110.910 - 30 S CA 61.390 - 30 S CB 62.330 - 30 S C 177.250 - 30 S HA 3.470 - 31 E HN 7.520 - 31 E N 116.610 - 31 E CA 59.030 - 31 E CB 29.450 - 31 E C 178.870 - 31 E HA 3.830 - 31 E CG 36.480 - 32 D HN 7.890 - 32 D N 121.160 - 32 D CA 57.810 - 32 D CB 41.660 - 32 D C 179.230 - 32 D HA 4.380 - 33 c HN 8.270 - 33 c N 115.210 - 33 c CA 56.420 - 33 c CB 33.850 - 33 c C 177.630 - 33 c HA 4.320 - 34 I HN 8.370 - 34 I N 123.390 - 34 I CA 65.330 - 34 I CB 38.530 - 34 I C 181.320 - 34 I HA 4.200 - 35 S HN 8.650 - 35 S N 119.610 - 35 S CA 61.690 - 35 S CB 62.780 - 35 S C 175.510 - 35 S HA 4.300 - 36 R HN 7.410 - 36 R N 119.290 - 36 R CA 56.140 - 36 R CB 31.310 - 36 R C 176.200 - 36 R HA 4.460 - 36 R CG 28.470 - 37 G HN 8.280 - 37 G N 107.540 - 37 G CA 45.440 - 37 G C 174.720 - 37 G HA2 3.990 - 37 G HA3 4.470 - 38 G HN 8.340 - 38 G N 110.740 - 38 G CA 44.360 - 38 G C 172.020 - 38 G HA3 4.650 - 38 G HA2 3.070 - 39 T HN 8.130 - 39 T N 110.410 - 39 T CA 59.830 - 39 T CB 72.680 - 39 T C 174.160 - 39 T HA 4.630 - 40 L HN 8.480 - 40 L N 124.670 - 40 L CA 56.780 - 40 L CB 43.510 - 40 L C 178.040 - 40 L HA 4.630 - 40 L CG 27.690 - 41 S HN 8.540 - 41 S N 116.480 - 41 S CA 58.240 - 41 S CB 64.610 - 41 S C 175.950 - 41 S HA 4.270 - 42 T HN 8.250 - 42 T N 120.380 - 42 T CA 59.930 - 42 T HA 4.540 - 43 P CA 62.860 - 43 P CB 32.850 - 43 P C 176.530 - 43 P HA 4.770 - 43 P CG 28.510 - 44 Q HN 9.120 - 44 Q N 119.940 - 44 Q CA 55.720 - 44 Q C 174.840 - 44 Q HA 4.590 - 44 Q CG 34.900 - 44 Q CB 31.420 - 45 T HN 7.030 - 45 T N 106.520 - 45 T CA 58.220 - 45 T CB 73.640 - 45 T C 173.910 - 45 T HA 4.010 - 46 G HN 8.790 - 46 G N 110.740 - 46 G CA 47.220 - 46 G C 175.900 - 46 G HA3 3.830 - 46 G HA2 3.650 - 47 S HN 8.130 - 47 S N 116.430 - 47 S CA 61.450 - 47 S C 175.890 - 47 S CB 62.190 - 47 S HA 4.300 - 48 E HN 7.800 - 48 E N 122.690 - 48 E CA 59.820 - 48 E CB 30.690 - 48 E C 178.640 - 48 E HA 4.020 - 48 E CG 37.090 - 49 N HA 4.100 - 49 N CA 59.000 - 49 N CB 41.510 - 50 D HN 8.610 - 50 D N 118.100 - 50 D CA 57.650 - 50 D CB 40.630 - 50 D C 178.440 - 50 D HA 4.520 - 51 A HN 7.810 - 51 A N 121.640 - 51 A CA 54.940 - 51 A CB 18.760 - 51 A C 180.010 - 51 A HA 4.160 - 52 L HN 8.260 - 52 L N 120.830 - 52 L CA 57.780 - 52 L CB 41.860 - 52 L C 177.480 - 52 L HA 3.890 - 53 Y HN 8.740 - 53 Y N 119.660 - 53 Y CA 59.920 - 53 Y CB 38.290 - 53 Y C 176.330 - 53 Y HA 4.230 - 54 E HN 8.360 - 54 E N 118.910 - 54 E CA 59.490 - 54 E CB 29.190 - 54 E C 179.160 - 54 E HA 3.690 - 54 E CG 35.870 - 55 Y HN 8.160 - 55 Y N 119.990 - 55 Y CA 60.420 - 55 Y CB 38.620 - 55 Y C 178.820 - 55 Y HA 4.420 - 56 L HN 9.010 - 56 L N 124.650 - 56 L CA 58.970 - 56 L CB 42.100 - 56 L C 178.710 - 56 L HA 3.510 - 56 L CG 26.470 - 57 R HN 7.770 - 57 R N 118.800 - 57 R CA 59.770 - 57 R CB 30.080 - 57 R C 177.470 - 57 R CG 27.780 - 57 R HA 3.620 - 58 Q HN 7.210 - 58 Q N 114.080 - 58 Q CA 57.380 - 58 Q CB 29.660 - 58 Q C 177.140 - 58 Q HA 4.060 - 58 Q CG 33.650 - 59 S HN 7.980 - 59 S N 112.990 - 59 S CB 64.740 - 59 S CA 59.770 - 59 S C 174.490 - 59 S HA 4.210 - 60 V HN 8.130 - 60 V N 121.850 - 60 V CA 63.660 - 60 V CB 33.210 - 60 V C 175.860 - 60 V HA 4.020 - 61 G HN 7.580 - 61 G N 107.760 - 61 G CA 45.260 - 61 G C 173.350 - 61 G HA3 4.380 - 61 G HA2 3.770 - 62 N HN 8.400 - 62 N N 117.570 - 62 N CA 56.170 - 62 N CB 38.780 - 62 N C 175.750 - 62 N HA 4.200 - 63 E HN 8.300 - 63 E N 113.690 - 63 E CA 55.050 - 63 E CB 29.450 - 63 E C 175.530 - 63 E HA 4.310 - 63 E CG 36.660 - 64 A HN 6.790 - 64 A N 121.670 - 64 A CA 52.510 - 64 A CB 20.830 - 64 A C 175.170 - 64 A HA 4.180 - 65 E HN 7.790 - 65 E N 117.570 - 65 E CA 54.270 - 65 E CB 33.330 - 65 E C 175.130 - 65 E HA 5.250 - 65 E CG 36.320 - 66 I HN 7.830 - 66 I N 108.270 - 66 I CA 57.460 - 66 I CB 43.450 - 66 I C 175.780 - 66 I HA 4.950 - 67 W HN 6.530 - 67 W N 116.300 - 67 W CA 57.120 - 67 W CB 33.230 - 67 W C 176.180 - 67 W HA 5.130 - 68 L HN 8.560 - 68 L N 118.540 - 68 L CA 52.560 - 68 L CB 46.020 - 68 L C 178.600 - 68 L HA 5.020 - 68 L CG 26.440 - 69 G HN 7.820 - 69 G N 108.790 - 69 G CA 47.940 - 69 G C 173.410 - 69 G HA3 4.450 - 69 G HA2 3.320 - 70 L HN 7.810 - 70 L N 120.030 - 70 L CA 53.340 - 70 L CB 47.200 - 70 L C 175.890 - 70 L HA 5.310 - 70 L CG 26.840 - 71 N HN 9.270 - 71 N N 116.490 - 71 N CA 53.430 - 71 N HA 5.270 - 71 N CB 43.630 - 72 D HN 8.180 - 72 D N 122.840 - 72 D CA 52.370 - 72 D CB 39.390 - 72 D C 172.940 - 72 D HA 4.310 - 73 M HN 8.480 - 73 M N 122.860 - 73 M CA 57.020 - 73 M HA 4.210 - 73 M CB 31.840 - 73 M CG 32.580 - 74 A HN 8.430 - 74 A N 122.470 - 74 A CA 52.940 - 74 A CB 18.670 - 74 A HA 4.200 - 75 A HN 7.930 - 75 A N 120.880 - 75 A CA 53.210 - 75 A CB 17.770 - 75 A HA 3.970 - 75 A C 176.850 - 76 E HN 8.210 - 76 E N 117.620 - 76 E CA 56.250 - 76 E CB 30.990 - 76 E C 177.370 - 76 E HA 4.300 - 76 E CG 36.460 - 77 G HN 7.510 - 77 G N 116.130 - 77 G HA3 4.080 - 77 G CA 45.740 - 77 G HA2 3.610 - 78 T HA 4.470 - 78 T CB 69.780 - 78 T CA 61.370 - 79 W HN 8.240 - 79 W N 124.900 - 79 W CA 57.520 - 79 W CB 30.490 - 79 W C 176.330 - 79 W HA 4.780 - 80 V CB 35.670 - 80 V HA 5.270 - 80 V CA 58.780 - 81 D HN 8.610 - 81 D N 120.090 - 81 D CA 52.310 - 81 D CB 41.420 - 81 D HA 5.370 - 82 M HN 8.430 - 82 M N 114.960 - 82 M CA 56.720 - 82 M HA 4.500 - 82 M CG 32.060 - 82 M CB 30.230 - 83 T HN 8.790 - 83 T N 111.040 - 83 T CA 61.820 - 83 T CB 70.120 - 83 T C 175.490 - 83 T HA 4.590 - 84 G HN 8.190 - 84 G N 110.090 - 84 G CA 44.930 - 84 G C 173.210 - 84 G HA3 4.360 - 84 G HA2 3.550 - 85 A HN 7.690 - 85 A N 124.360 - 85 A CA 51.430 - 85 A CB 19.860 - 85 A C 177.210 - 85 A HA 4.450 - 86 R HN 8.500 - 86 R N 121.180 - 86 R CA 56.750 - 86 R CB 30.320 - 86 R C 177.840 - 86 R HA 4.510 - 86 R CG 27.600 - 87 I HN 7.890 - 87 I N 119.270 - 87 I CA 62.160 - 87 I CB 38.940 - 87 I C 175.630 - 87 I HA 4.380 - 88 A HN 8.930 - 88 A N 126.590 - 88 A CA 52.640 - 88 A CB 20.220 - 88 A C 176.870 - 88 A HA 4.570 - 89 Y HN 7.740 - 89 Y N 120.460 - 89 Y CA 58.160 - 89 Y CB 40.060 - 89 Y C 172.830 - 89 Y HA 4.340 - 90 K HN 6.900 - 90 K N 121.990 - 90 K CA 53.450 - 90 K CB 35.130 - 90 K C 173.540 - 90 K HA 3.600 - 90 K CG 23.450 - 91 N HA 4.250 - 91 N CA 50.450 - 91 N CB 37.970 - 92 W HN 6.430 - 92 W N 118.070 - 92 W CA 56.480 - 92 W HA 4.370 - 92 W CB 29.770 - 93 E HN 8.650 - 93 E CA 59.010 - 93 E N 125.290 - 93 E CB 29.760 - 93 E C 176.530 - 93 E HA 4.050 - 93 E CG 36.140 - 99 Q HN 8.320 - 99 Q N 120.700 - 99 Q CA 53.590 - 99 Q CB 28.960 - 99 Q C 174.530 - 99 Q HA 4.590 - 99 Q CG 33.490 - 100 P CA 63.690 - 100 P CB 32.050 - 100 P C 176.900 - 100 P HA 4.400 - 100 P CG 27.270 - 101 D HN 8.420 - 101 D N 119.480 - 101 D CA 54.430 - 101 D CB 40.950 - 101 D C 176.930 - 101 D HA 4.560 - 102 G HN 8.320 - 102 G N 109.400 - 102 G CA 45.610 - 102 G C 174.900 - 102 G HA3 3.990 - 102 G HA2 3.910 - 103 G HN 8.290 - 103 G N 108.680 - 103 G CA 45.290 - 103 G C 173.830 - 103 G HA2 3.920 - 103 G HA3 3.990 - 104 K HN 8.140 - 104 K N 120.550 - 104 K CA 56.160 - 104 K CB 33.290 - 104 K C 176.540 - 104 K HA 4.440 - 104 K CG 24.630 - 105 T HN 8.140 - 105 T N 114.870 - 105 T CA 61.490 - 105 T CB 70.190 - 105 T C 174.190 - 105 T HA 4.420 - 106 E HN 8.680 - 106 E N 121.230 - 106 E CA 56.190 - 106 E CB 30.470 - 106 E HA 4.440 - 110 V HN 8.880 - 110 V N 110.740 - 110 V CA 57.740 - 110 V CB 35.680 - 110 V C 174.430 - 110 V HA 5.230 - 111 L HN 8.120 - 111 L N 122.160 - 111 L CA 54.510 - 111 L CB 44.610 - 111 L C 175.700 - 111 L HA 4.590 - 111 L CG 27.360 - 112 S HN 8.340 - 112 S N 116.990 - 112 S CA 55.930 - 112 S CB 64.390 - 112 S C 176.780 - 112 S HA 5.070 - 113 G HN 9.740 - 113 G N 119.170 - 113 G CA 47.330 - 113 G C 175.040 - 113 G HA2 3.900 - 113 G HA3 3.990 - 114 A HN 7.740 - 114 A N 121.450 - 114 A CA 53.460 - 114 A CB 18.930 - 114 A C 177.910 - 114 A HA 4.380 - 115 A HN 7.330 - 115 A N 120.450 - 115 A CA 50.650 - 115 A CB 18.760 - 115 A C 177.920 - 115 A HA 4.770 - 116 N HN 8.190 - 116 N N 114.500 - 116 N CA 54.440 - 116 N CB 37.310 - 116 N C 174.690 - 116 N HA 4.130 - 117 G HN 8.000 - 117 G N 104.490 - 117 G CA 45.350 - 117 G C 173.580 - 117 G HA3 3.560 - 117 G HA2 3.090 - 118 K HN 6.990 - 118 K N 117.960 - 118 K CA 55.600 - 118 K CB 33.560 - 118 K C 175.400 - 118 K HA 4.440 - 118 K CG 25.270 - 119 W HN 7.800 - 119 W N 116.770 - 119 W CB 32.200 - 119 W CA 52.470 - 119 W C 177.030 - 119 W HA 6.070 - 120 F HN 8.870 - 120 F N 118.230 - 120 F CA 57.000 - 120 F CB 43.550 - 120 F C 174.390 - 120 F HA 5.110 - 121 D HN 8.840 - 121 D N 119.770 - 121 D CA 53.810 - 121 D CB 42.000 - 121 D C 175.050 - 121 D HA 5.530 - 122 K HN 8.870 - 122 K N 122.780 - 122 K CA 54.760 - 122 K CB 37.770 - 122 K C 174.680 - 122 K HA 4.540 - 122 K CG 24.150 - 123 R HN 8.700 - 123 R N 126.320 - 123 R CA 57.350 - 123 R CB 30.580 - 123 R C 178.030 - 123 R HA 4.600 - 124 c HN 8.460 - 124 c N 121.470 - 124 c CB 43.450 - 124 c CA 57.320 - 124 c C 175.490 - 124 c HA 4.360 - 125 R HN 7.710 - 125 R N 113.990 - 125 R CA 56.310 - 125 R CB 29.720 - 125 R C 176.450 - 125 R HA 4.550 - 126 D HN 7.570 - 126 D N 122.540 - 126 D CA 55.460 - 126 D CB 40.830 - 126 D C 173.030 - 127 Q HN 8.170 - 127 Q N 113.380 - 127 Q CA 55.100 - 127 Q CB 30.340 - 127 Q C 175.140 - 127 Q CG 34.280 - 127 Q HA 4.750 - 128 L HN 8.690 - 128 L N 126.170 - 128 L CA 53.240 - 128 L CB 44.430 - 128 L C 174.630 - 128 L HA 4.770 - 128 L CG 27.280 - 129 P C 172.880 - 129 P CA 63.090 - 129 P CB 32.930 - 129 P HA 5.010 - 129 P CG 26.520 - 130 Y HN 7.830 - 130 Y N 107.580 - 130 Y CA 56.480 - 130 Y CB 39.650 - 130 Y C 171.610 - 130 Y HA 4.990 - 131 I HN 10.030 - 131 I N 119.520 - 131 I CA 60.370 - 131 I CB 40.540 - 131 I C 176.740 - 131 I HA 4.990 - 132 c HN 9.140 - 132 c N 123.960 - 132 c CA 52.050 - 132 c CB 38.340 - 132 c C 172.990 - 132 c HA 5.410 - 133 Q HN 9.570 - 133 Q N 120.820 - 133 Q CA 53.250 - 133 Q CB 33.240 - 133 Q C 173.630 - 133 Q HA 5.630 - 133 Q CG 33.380 - 134 F HN 8.920 - 134 F N 121.550 - 134 F CA 56.160 - 134 F CB 42.690 - 134 F C 175.450 - 134 F HA 4.900 - 135 G HN 8.720 - 135 G N 109.610 - 135 G CA 45.030 - 135 G C 173.010 - 135 G HA3 4.350 - 135 G HA2 3.840 - -S2 -20 0.703731272128 F -21 0.684698946496 T -22 0.697969277523 Q -23 0.746859372212 T -24 0.842555070439 K -25 0.904080327934 T -26 0.938390139894 F -27 0.939801185077 H -28 0.932584488843 E -29 0.923738426905 A -30 0.923499180822 S -31 0.92416014211 E -32 0.923351087714 D -33 0.906766460504 C -34 0.876786165349 I -35 0.806799848818 S -36 0.780055307789 R -37 0.771632904239 G -38 0.809815056985 G -39 0.77913000715 T -40 0.717552883244 L -41 0.673564438841 S -42 0.676739409739 T -43 0.742356774754 P -44 0.803560598657 Q -45 0.858939926469 T -46 0.863443668251 G -47 0.878276467969 S -48 0.894644934236 E -49 0.912642922043 N -50 0.89822456929 D -51 0.85560887039 A -52 0.8369841708 L -53 0.836760780033 Y -54 0.869428615607 E -55 0.880975687846 Y -56 0.889612403417 L -57 0.873685283198 R -58 0.833617964174 Q -59 0.773259250993 S -60 0.744107937943 V -61 0.741629131534 G -62 0.77093061089 N -63 0.797404594557 E -64 0.841751887867 A -65 0.879488942047 E -66 0.908049867908 I -67 0.903766686426 W -68 0.900602976194 L -69 0.889303328888 G -70 0.886581063383 L -71 0.86519583622 N -72 0.834087159351 D -73 0.789677053451 M -74 0.733142357544 A -75 0.705415237321 A -76 0.676006172378 E -77 0.653976615983 G -78 0.679348706603 T -79 0.734584668958 W -80 0.829735452806 V -81 0.79747019343 D -82 0.731105041363 M -83 0.670846683762 T -84 0.66023070763 G -85 0.657343624955 A -86 0.657330441093 R -87 0.668637209268 I -88 0.730041577614 A -89 0.808280745571 Y -90 0.875217626173 K -91 0.879466977864 N -92 0.859319872742 W -93 0.829177840853 E -99 0.545457492376 Q -100 0.508828274944 P -101 0.52328051498 D -102 0.430030899789 G -103 0.402596150927 G -104 0.373647292439 K -105 0.403943865652 T -106 0.491171352475 E -110 0.926787299135 V -111 0.893420786349 L -112 0.854808044105 S -113 0.820376863882 G -114 0.807360864873 A -115 0.811502103 A -116 0.815009397566 N -117 0.839819985216 G -118 0.863700368343 K -119 0.900414426165 W -120 0.897043862567 F -121 0.878479075428 D -122 0.853511138697 K -123 0.831290029373 R -124 0.828888665165 C -125 0.828303028622 R -126 0.834784627802 D -127 0.836351524594 Q -128 0.854837694883 L -129 0.885218410997 P -130 0.91469749517 Y -131 0.928778303751 I -132 0.93253151981 C -133 0.907081017457 Q -134 0.829285786056 F -135 0.787876400947 G - -pH -6.70 diff --git a/train_model/shifts/6014.tab b/train_model/shifts/6014.tab deleted file mode 100644 index 1fb771d..0000000 --- a/train_model/shifts/6014.tab +++ /dev/null @@ -1,1096 +0,0 @@ -REMARK 5 P CA 63.630 32.543 17.910 -REMARK 5 P CB 31.900 32.543 17.910 -REMARK 5 P HA 4.550 32.543 17.910 -REMARK 6 N N 118.020 35.797 17.910 -REMARK 6 N HN 8.570 35.797 17.910 -REMARK 6 N CA 53.330 35.797 17.910 -REMARK 6 N CB 39.290 35.797 17.910 -REMARK 6 N C 177.872 35.797 17.910 -REMARK 6 N HA 4.790 35.797 17.910 -REMARK 12 S N 116.650 29.743 17.910 -REMARK 12 S HN 7.830 29.743 17.910 -REMARK 12 S CA 56.920 29.743 17.910 -REMARK 12 S CB 64.820 29.743 17.910 -REMARK 12 S C 174.632 29.743 17.910 -REMARK 12 S HA 4.850 29.743 17.910 -REMARK 13 K N 119.890 31.360 17.910 -REMARK 13 K HN 8.420 31.360 17.910 -REMARK 13 K CA 60.180 31.360 17.910 -REMARK 13 K CB 34.030 31.360 17.910 -REMARK 13 K C 171.552 31.360 17.910 -REMARK 13 K HA 4.320 31.360 17.910 -REMARK 48 L N 120.750 29.387 17.910 -REMARK 48 L HN 6.900 29.387 17.910 -REMARK 48 L CA 54.690 29.387 17.910 -REMARK 48 L CB 45.970 29.387 17.910 -REMARK 48 L C 174.972 29.387 17.910 -REMARK 48 L HA 4.450 29.387 17.910 -REMARK 49 H N 120.130 29.783 17.910 -REMARK 49 H HN 7.820 29.783 17.910 -REMARK 49 H CA 54.620 29.783 17.910 -REMARK 49 H CB 33.470 29.783 17.910 -REMARK 49 H C 173.682 29.783 17.910 -REMARK 49 H HA 4.710 29.783 17.910 -REMARK 165 G N 110.340 34.277 17.910 -REMARK 165 G HN 8.560 34.277 17.910 -REMARK 165 G CA 44.110 34.277 17.910 -REMARK 165 G C 176.652 34.277 17.910 -REMARK 165 G HA2 4.480 34.277 17.910 -REMARK 166 K N 113.640 53.487 17.910 -REMARK 166 K HN 7.970 53.487 17.910 -REMARK 166 K CA 55.430 53.487 17.910 -REMARK 166 K CB 34.820 53.487 17.910 -REMARK 166 K C 176.352 53.487 17.910 -REMARK 166 K HA 4.940 53.487 17.910 - -DATA SEQUENCE YSLFPNSPKW TSKVVTYRIV SYTRDLPHIT VDRLVSKALN MWGKEIPLHF -DATA SEQUENCE RKVVWGTADI MIGFARGAHG DSYPFDGPGN TLAHAFAPGT GLGGDAHFDE -DATA SEQUENCE DERWTDGSSL GINFLYAATH ELGHSLGMGH SSDPNAVMYP TYGNGDPQNF -DATA SEQUENCE KLSQDDIKGI QKLYGKRSNS RKK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 Y CA 58.260 - 1 Y CB 38.850 - 2 S N 122.680 - 2 S HN 7.980 - 2 S CA 60.040 - 2 S CB 65.000 - 2 S C 174.972 - 2 S HA 4.400 - 3 L CA 57.810 - 3 L CB 39.580 - 4 F N 121.700 - 4 F HN 7.780 - 4 F CA 54.490 - 4 F CB 35.080 - 4 F C 172.312 - 7 S N 121.130 - 7 S HN 7.990 - 7 S CA 60.080 - 7 S CB 65.060 - 7 S C 173.942 - 7 S HA 4.380 - 8 P CA 63.390 - 8 P CB 32.060 - 8 P HA 4.210 - 9 K N 114.630 - 9 K HN 7.500 - 9 K CA 54.440 - 9 K CB 34.900 - 9 K C 174.352 - 9 K HA 4.290 - 10 W N 121.980 - 10 W HN 8.210 - 10 W CA 57.330 - 10 W CB 30.590 - 10 W C 175.192 - 10 W HA 4.560 - 11 T CA 61.910 - 11 T CB 68.980 - 11 T HA 4.460 - 14 V N 116.950 - 14 V HN 7.540 - 14 V CA 60.850 - 14 V CB 34.420 - 14 V C 176.142 - 14 V HA 4.810 - 15 V N 130.920 - 15 V HN 8.690 - 15 V CA 60.590 - 15 V CB 34.410 - 15 V C 175.022 - 15 V HA 4.290 - 16 T N 117.640 - 16 T HN 9.120 - 16 T CA 59.010 - 16 T CB 72.350 - 16 T C 176.202 - 16 T HA 5.770 - 17 Y N 117.610 - 17 Y HN 8.650 - 17 Y CA 55.370 - 17 Y CB 42.590 - 17 Y C 174.462 - 17 Y HA 5.810 - 18 R N 119.730 - 18 R HN 8.620 - 18 R CA 55.090 - 18 R CB 35.310 - 18 R C 169.472 - 18 R HA 4.300 - 19 I N 127.840 - 19 I HN 9.010 - 19 I CA 61.370 - 19 I CB 37.480 - 19 I C 173.682 - 19 I HA 4.760 - 20 V N 126.530 - 20 V HN 9.580 - 20 V CA 63.750 - 20 V CB 33.400 - 20 V C 175.582 - 20 V HA 3.720 - 21 S N 112.720 - 21 S HN 7.550 - 21 S CA 56.910 - 21 S CB 65.330 - 21 S C 176.142 - 21 S HA 4.880 - 22 Y N 116.950 - 22 Y HN 8.410 - 22 Y CA 58.780 - 22 Y CB 41.130 - 22 Y C 169.022 - 22 Y HA 4.300 - 23 T CA 57.380 - 23 T CB 67.180 - 23 T HA 4.570 - 24 R N 127.970 - 24 R HN 9.090 - 24 R CA 57.470 - 24 R CB 30.240 - 24 R C 174.072 - 24 R HA 4.120 - 25 D N 120.300 - 25 D HN 8.970 - 25 D CA 56.660 - 25 D CB 42.700 - 25 D C 179.062 - 25 D HA 4.450 - 26 L N 116.190 - 26 L HN 6.990 - 26 L CA 51.260 - 26 L CB 47.150 - 26 L C 175.982 - 26 L HA 5.060 - 28 H CA 58.210 - 28 H CB 28.850 - 28 H HA 4.190 - 29 I N 114.880 - 29 I HN 8.390 - 29 I CA 63.380 - 29 I CB 38.120 - 29 I C 178.782 - 29 I HA 4.270 - 30 T N 118.700 - 30 T HN 7.000 - 30 T CA 66.610 - 30 T CB 68.140 - 30 T C 178.112 - 30 T HA 4.150 - 31 V N 122.530 - 31 V HN 7.450 - 31 V CA 67.870 - 31 V CB 31.430 - 31 V C 175.922 - 31 V HA 3.510 - 32 D N 119.520 - 32 D HN 8.720 - 32 D CA 58.550 - 32 D CB 40.750 - 32 D C 178.172 - 32 D HA 4.430 - 33 R N 120.280 - 33 R HN 8.470 - 33 R CA 59.720 - 33 R CB 30.740 - 33 R C 182.202 - 33 R HA 4.260 - 34 L N 120.800 - 34 L HN 8.860 - 34 L CA 58.110 - 34 L CB 41.980 - 34 L C 181.482 - 34 L HA 4.340 - 35 V N 119.810 - 35 V HN 8.900 - 35 V CA 67.990 - 35 V CB 31.340 - 35 V C 180.802 - 35 V HA 3.510 - 36 S N 112.020 - 36 S HN 7.710 - 36 S CA 62.120 - 36 S C 177.742 - 36 S HA 4.020 - 37 K N 121.740 - 37 K HN 8.250 - 37 K CA 59.990 - 37 K CB 33.130 - 37 K C 177.662 - 37 K HA 4.190 - 38 A N 123.240 - 38 A HN 8.390 - 38 A CA 55.330 - 38 A CB 20.450 - 38 A C 179.672 - 38 A HA 4.260 - 39 L N 115.740 - 39 L HN 8.140 - 39 L CA 57.900 - 39 L CB 41.230 - 39 L C 181.752 - 39 L HA 3.900 - 40 N N 116.150 - 40 N HN 8.330 - 40 N CA 55.960 - 40 N CB 39.020 - 40 N C 176.702 - 40 N HA 4.500 - 41 M N 121.220 - 41 M HN 8.030 - 41 M CA 59.610 - 41 M CB 31.930 - 41 M C 178.502 - 41 M HA 4.120 - 42 W N 116.580 - 42 W HN 6.910 - 42 W CA 59.590 - 42 W CB 31.060 - 42 W C 179.122 - 42 W HA 4.560 - 43 G N 103.990 - 43 G HN 9.410 - 43 G CA 47.280 - 43 G C 176.452 - 43 G HA2 4.370 - 44 K N 118.020 - 44 K HN 8.010 - 44 K CA 57.100 - 44 K CB 31.900 - 44 K C 176.482 - 44 K HA 4.270 - 45 E N 113.110 - 45 E HN 7.880 - 45 E CA 55.540 - 45 E CB 31.260 - 45 E C 178.552 - 45 E HA 4.940 - 46 I N 110.560 - 46 I HN 7.620 - 46 I CA 58.520 - 46 I CB 42.030 - 46 I C 179.512 - 46 I HA 5.470 - 47 P CA 62.060 - 47 P CB 29.480 - 47 P HA 4.760 - 50 F N 119.880 - 50 F HN 8.420 - 50 F CA 56.450 - 50 F CB 41.940 - 50 F C 172.722 - 50 F HA 5.960 - 51 R N 123.280 - 51 R HN 8.490 - 51 R CA 54.680 - 51 R CB 34.390 - 51 R C 175.872 - 51 R HA 4.760 - 52 K N 129.480 - 52 K HN 8.580 - 52 K CA 56.220 - 52 K CB 33.830 - 52 K C 173.262 - 52 K HA 4.450 - 53 V N 124.800 - 53 V HN 8.810 - 53 V CA 60.210 - 53 V CB 34.690 - 53 V C 176.762 - 53 V HA 4.610 - 54 V N 117.100 - 54 V HN 8.520 - 54 V CA 62.170 - 54 V CB 32.630 - 54 V C 175.982 - 54 V HA 4.400 - 55 W N 119.450 - 55 W HN 7.540 - 55 W CA 56.100 - 55 W CB 32.370 - 55 W C 174.522 - 55 W HA 4.600 - 56 G N 109.510 - 56 G HN 8.100 - 56 G CA 44.780 - 56 G C 174.352 - 56 G HA2 4.100 - 57 T N 115.530 - 57 T HN 8.280 - 57 T CA 63.130 - 57 T CB 69.460 - 57 T C 172.392 - 57 T HA 4.270 - 58 A N 129.330 - 58 A HN 8.060 - 58 A CA 49.560 - 58 A CB 23.330 - 58 A C 171.662 - 58 A HA 4.630 - 59 D N 122.480 - 59 D HN 8.360 - 59 D CA 58.150 - 59 D CB 40.750 - 59 D C 175.592 - 59 D HA 4.500 - 60 I N 124.740 - 60 I HN 8.850 - 60 I CA 61.550 - 60 I CB 39.120 - 60 I C 178.552 - 60 I HA 3.970 - 61 M N 126.760 - 61 M HN 7.470 - 61 M CA 53.970 - 61 M CB 33.290 - 61 M C 173.902 - 61 M HA 5.330 - 62 I N 125.270 - 62 I HN 9.280 - 62 I CA 60.200 - 62 I CB 41.290 - 62 I C 176.872 - 62 I HA 5.690 - 63 G N 111.910 - 63 G HN 8.810 - 63 G CA 45.550 - 63 G C 175.362 - 63 G HA2 4.960 - 64 F N 118.800 - 64 F HN 7.940 - 64 F CA 56.060 - 64 F CB 41.860 - 64 F C 169.082 - 64 F HA 5.630 - 65 A N 123.520 - 65 A HN 9.140 - 65 A CA 51.350 - 65 A CB 23.220 - 65 A C 175.472 - 65 A HA 4.890 - 66 R N 118.160 - 66 R HN 8.670 - 66 R CA 54.390 - 66 R CB 33.870 - 66 R C 174.912 - 66 R HA 5.240 - 67 G N 108.500 - 67 G HN 9.290 - 67 G CA 46.800 - 67 G C 176.932 - 67 G HA2 4.350 - 68 A CA 53.040 - 68 A CB 18.340 - 68 A HA 3.910 - 69 H N 119.710 - 69 H HN 9.160 - 69 H CA 55.340 - 69 H CB 28.530 - 69 H C 178.012 - 69 H HA 5.230 - 70 G CA 44.200 - 70 G HA2 4.300 - 71 D N 116.890 - 71 D HN 7.160 - 71 D CA 51.480 - 71 D CB 41.780 - 71 D C 173.412 - 71 D HA 5.010 - 72 S CA 58.860 - 72 S CB 62.540 - 72 S HA 4.280 - 73 Y N 120.000 - 73 Y HN 7.670 - 73 Y CA 54.310 - 73 Y CB 39.190 - 73 Y C 171.052 - 73 Y HA 4.280 - 74 P CA 62.950 - 74 P CB 31.040 - 74 P HA 4.450 - 75 F N 120.530 - 75 F HN 8.140 - 75 F CA 58.260 - 75 F CB 38.850 - 75 F C 181.272 - 75 F HA 4.300 - 76 D N 115.760 - 76 D HN 7.940 - 76 D CA 53.760 - 76 D CB 41.900 - 76 D C 174.652 - 76 D HA 4.930 - 77 G N 110.390 - 77 G HN 8.970 - 77 G HA2 4.200 - 77 G CA 44.450 - 77 G C 178.692 - 78 P CA 63.810 - 78 P CB 31.280 - 78 P HA 4.000 - 79 G N 118.690 - 79 G HN 11.120 - 79 G CA 43.720 - 79 G C 175.342 - 79 G HA2 4.500 - 80 N N 118.030 - 80 N HN 9.010 - 80 N CA 56.000 - 80 N CB 38.050 - 80 N C 174.272 - 80 N HA 4.170 - 81 T N 123.250 - 81 T HN 9.930 - 81 T CA 65.570 - 81 T CB 69.360 - 81 T C 174.492 - 81 T HA 4.470 - 82 L N 125.530 - 82 L HN 8.510 - 82 L CA 55.680 - 82 L CB 44.320 - 82 L C 174.912 - 82 L HA 4.200 - 83 A N 114.250 - 83 A HN 7.810 - 83 A CA 52.170 - 83 A CB 21.990 - 83 A C 176.482 - 83 A HA 4.900 - 84 H N 116.820 - 84 H HN 9.280 - 84 H CA 55.180 - 84 H CB 31.050 - 84 H C 176.372 - 84 H HA 5.080 - 85 A N 120.690 - 85 A HN 8.520 - 85 A CA 51.170 - 85 A CB 24.160 - 85 A C 169.592 - 85 A HA 4.970 - 86 F N 118.580 - 86 F HN 8.020 - 86 F CA 56.670 - 86 F CB 42.090 - 86 F C 175.082 - 86 F HA 4.490 - 87 A N 122.900 - 87 A HN 8.200 - 87 A CA 50.670 - 87 A CB 16.890 - 87 A C 174.802 - 87 A HA 4.430 - 88 P CA 65.150 - 88 P CB 31.580 - 88 P HA 2.970 - 89 G N 107.000 - 89 G HN 6.120 - 89 G CA 44.230 - 89 G C 172.752 - 89 G HA2 4.230 - 90 T CA 62.310 - 90 T CB 70.240 - 90 T HA 4.310 - 91 G N 112.360 - 91 G HN 8.900 - 91 G CA 47.510 - 91 G C 177.222 - 91 G HA2 4.090 - 92 L CA 55.940 - 92 L CB 41.820 - 92 L HA 4.300 - 93 G N 102.610 - 93 G HN 7.870 - 93 G CA 47.170 - 93 G C 177.212 - 93 G HA2 3.910 - 94 G N 120.650 - 94 G HN 7.770 - 94 G CA 47.240 - 94 G C 174.692 - 94 G HA2 4.900 - 95 D N 123.030 - 95 D HN 8.670 - 95 D CA 56.050 - 95 D CB 40.310 - 95 D C 173.972 - 95 D HA 4.610 - 96 A N 118.940 - 96 A HN 8.360 - 96 A CA 51.440 - 96 A CB 22.140 - 96 A C 173.292 - 96 A HA 4.970 - 97 H N 120.570 - 97 H HN 9.330 - 97 H CA 51.130 - 97 H CB 34.590 - 97 H C 174.852 - 97 H HA 5.900 - 98 F N 121.680 - 98 F HN 8.790 - 98 F CA 56.750 - 98 F CB 41.980 - 98 F C 172.332 - 98 F HA 4.490 - 99 D N 122.950 - 99 D HN 8.280 - 99 D CA 54.800 - 99 D CB 40.880 - 99 D C 173.342 - 99 D HA 4.260 - 100 E N 132.340 - 100 E HN 9.590 - 100 E CA 56.320 - 100 E CB 31.220 - 100 E C 180.742 - 100 E HA 4.240 - 101 D N 117.830 - 101 D HN 8.940 - 101 D CA 56.420 - 101 D CB 40.100 - 101 D C 177.042 - 101 D HA 4.920 - 102 E N 116.330 - 102 E HN 7.380 - 102 E CA 53.710 - 102 E C 177.882 - 102 E HA 4.530 - 103 R N 122.670 - 103 R HN 7.880 - 103 R CA 53.970 - 103 R CB 29.720 - 103 R C 175.192 - 103 R HA 4.520 - 104 W N 129.450 - 104 W HN 9.040 - 104 W CA 57.120 - 104 W CB 30.910 - 104 W C 173.852 - 104 W HA 5.180 - 105 T N 112.510 - 105 T HN 9.100 - 105 T CA 59.370 - 105 T CB 71.530 - 105 T C 176.872 - 105 T HA 5.080 - 106 D N 121.470 - 106 D HN 8.580 - 106 D CA 53.390 - 106 D CB 42.080 - 106 D C 171.722 - 106 D HA 5.020 - 107 G N 109.390 - 107 G HN 8.680 - 107 G CA 45.470 - 107 G C 177.272 - 107 G HA2 4.580 - 108 S N 114.940 - 108 S HN 8.310 - 108 S CA 58.720 - 108 S CB 64.240 - 108 S C 174.182 - 108 S HA 4.860 - 109 S N 122.920 - 109 S HN 8.040 - 109 S CA 60.220 - 109 S CB 65.000 - 109 S C 173.172 - 109 S HA 4.780 - 110 L CA 55.260 - 110 L CB 42.160 - 110 L HA 4.490 - 111 G N 108.690 - 111 G HN 8.030 - 111 G CA 44.540 - 111 G C 176.872 - 111 G HA2 4.100 - 112 I N 122.550 - 112 I HN 9.040 - 112 I CA 58.310 - 112 I CB 35.550 - 112 I C 170.992 - 112 I HA 3.940 - 113 N N 126.470 - 113 N HN 8.730 - 113 N CA 54.850 - 113 N CB 39.440 - 113 N C 175.702 - 113 N HA 4.610 - 114 F N 129.250 - 114 F HN 9.510 - 114 F CA 59.290 - 114 F CB 35.460 - 114 F C 176.032 - 114 F HA 4.710 - 115 L N 118.530 - 115 L HN 8.750 - 115 L CA 59.070 - 115 L CB 40.990 - 115 L C 176.082 - 115 L HA 3.970 - 116 Y N 121.520 - 116 Y HN 8.130 - 116 Y CA 59.950 - 116 Y CB 38.150 - 116 Y C 176.652 - 116 Y HA 4.140 - 117 A N 118.300 - 117 A HN 8.020 - 117 A CA 55.040 - 117 A CB 18.940 - 117 A C 178.442 - 117 A HA 4.250 - 118 A N 119.420 - 118 A HN 9.620 - 118 A CA 55.530 - 118 A CB 16.810 - 118 A C 182.252 - 118 A HA 4.090 - 119 T N 116.260 - 119 T HN 8.450 - 119 T CA 69.040 - 119 T C 173.922 - 119 T HA 4.290 - 120 H N 121.510 - 120 H HN 7.670 - 120 H CA 59.360 - 120 H CB 28.730 - 120 H C 177.992 - 120 H HA 4.760 - 121 E N 116.020 - 121 E HN 9.240 - 121 E CA 59.040 - 121 E CB 28.980 - 121 E C 177.152 - 121 E HA 4.040 - 122 L N 116.570 - 122 L HN 9.130 - 122 L CA 56.640 - 122 L CB 39.730 - 122 L C 179.232 - 122 L HA 4.320 - 123 G N 107.480 - 123 G HN 7.650 - 123 G CA 47.900 - 123 G C 178.722 - 123 G HA2 3.770 - 124 H N 122.980 - 124 H HN 7.420 - 124 H CA 58.480 - 124 H CB 28.440 - 124 H C 179.842 - 124 H HA 4.290 - 125 S N 119.180 - 125 S HN 8.610 - 125 S CA 63.030 - 125 S C 176.852 - 125 S HA 4.440 - 126 L N 114.880 - 126 L HN 7.310 - 126 L CA 55.070 - 126 L CB 43.110 - 126 L C 174.572 - 126 L HA 4.010 - 127 G N 107.650 - 127 G HN 8.330 - 127 G CA 44.460 - 127 G C 174.082 - 127 G HA2 4.760 - 128 M N 118.940 - 128 M HN 8.360 - 128 M CA 54.620 - 128 M CB 32.240 - 128 M C 173.852 - 128 M HA 4.640 - 129 G N 110.980 - 129 G HN 8.640 - 129 G CA 42.940 - 129 G C 178.392 - 129 G HA2 4.540 - 130 H N 116.220 - 130 H HN 8.510 - 130 H CA 55.320 - 130 H CB 29.460 - 130 H C 173.402 - 130 H HA 5.200 - 131 S N 114.890 - 131 S HN 7.010 - 131 S CA 55.520 - 131 S CB 65.450 - 131 S C 174.972 - 131 S HA 4.300 - 132 S N 119.710 - 132 S HN 8.850 - 132 S CA 58.770 - 132 S CB 63.910 - 132 S C 175.422 - 132 S HA 4.600 - 133 D N 126.500 - 133 D HN 9.030 - 133 D CA 51.240 - 133 D CB 42.190 - 133 D C 172.612 - 133 D HA 4.990 - 134 P CA 62.520 - 134 P CB 31.740 - 135 N N 114.860 - 135 N HN 8.420 - 135 N CA 53.510 - 135 N CB 39.520 - 135 N C 178.052 - 135 N HA 4.030 - 136 A N 124.240 - 136 A HN 8.280 - 136 A CA 52.220 - 136 A CB 20.070 - 136 A C 174.852 - 136 A HA 4.700 - 137 V N 123.390 - 137 V HN 7.990 - 137 V CA 63.300 - 137 V CB 32.890 - 137 V C 177.382 - 137 V HA 4.030 - 138 M N 113.220 - 138 M HN 7.950 - 138 M CA 53.440 - 138 M CB 27.840 - 138 M C 169.472 - 138 M HA 4.640 - 139 Y N 129.040 - 139 Y HN 8.140 - 139 Y CA 57.140 - 139 Y CB 39.400 - 139 Y C 177.932 - 139 Y HA 4.240 - 140 P CA 63.670 - 140 P CB 27.660 - 141 T N 115.200 - 141 T HN 7.460 - 141 T CA 61.850 - 141 T CB 71.200 - 141 T C 174.132 - 141 T HA 4.360 - 142 Y N 126.880 - 142 Y HN 9.190 - 142 Y CA 59.150 - 142 Y CB 39.090 - 142 Y C 172.392 - 142 Y HA 4.610 - 143 G N 116.890 - 143 G HN 8.120 - 143 G CA 44.940 - 143 G C 175.082 - 143 G HA2 4.560 - 144 N N 123.110 - 144 N HN 7.790 - 144 N CA 54.450 - 144 N CB 41.190 - 144 N C 176.202 - 144 N HA 4.450 - 145 G N 114.910 - 145 G HN 8.150 - 145 G CA 44.960 - 145 G C 176.322 - 145 G HA2 4.030 - 146 D N 126.220 - 146 D HN 8.050 - 146 D CA 55.920 - 146 D CB 42.510 - 146 D C 171.882 - 146 D HA 4.510 - 147 P CA 64.070 - 147 P CB 31.910 - 148 Q N 116.160 - 148 Q HN 8.380 - 148 Q CA 57.500 - 148 Q CB 29.610 - 148 Q C 178.622 - 148 Q HA 4.340 - 149 N N 117.600 - 149 N HN 7.990 - 149 N CA 52.750 - 149 N CB 39.370 - 149 N C 177.212 - 149 N HA 4.920 - 150 F N 120.870 - 150 F HN 7.660 - 150 F CA 57.850 - 150 F CB 39.920 - 150 F C 172.712 - 150 F HA 4.290 - 151 K N 120.000 - 151 K HN 7.960 - 151 K CA 54.460 - 151 K CB 35.230 - 151 K C 171.942 - 151 K HA 4.860 - 152 L N 118.030 - 152 L HN 8.110 - 152 L CA 55.650 - 152 L CB 41.820 - 152 L C 174.742 - 152 L HA 4.510 - 153 S CA 61.420 - 153 S HA 3.870 - 154 Q N 122.540 - 154 Q HN 8.360 - 154 Q CA 58.170 - 154 Q CB 27.840 - 154 Q C 175.652 - 154 Q HA 4.160 - 155 D CA 58.240 - 155 D CB 43.940 - 155 D HA 4.470 - 156 D N 118.410 - 156 D HN 7.450 - 156 D CA 57.620 - 156 D CB 43.960 - 156 D C 179.802 - 156 D HA 4.450 - 157 I N 120.080 - 157 I HN 8.240 - 157 I CA 65.660 - 157 I CB 38.980 - 157 I C 179.062 - 157 I HA 3.770 - 158 K N 118.410 - 158 K HN 8.740 - 158 K CA 59.440 - 158 K CB 32.440 - 158 K C 179.002 - 158 K HA 4.160 - 159 G N 105.920 - 159 G HN 8.180 - 159 G CA 47.920 - 159 G C 174.682 - 159 G HA2 3.140 - 160 I N 124.650 - 160 I HN 8.660 - 160 I CA 61.630 - 160 I CB 37.940 - 160 I C 176.822 - 160 I HA 4.760 - 161 Q N 122.480 - 161 Q HN 8.360 - 161 Q CA 49.610 - 161 Q CB 27.820 - 161 Q C 179.882 - 161 Q HA 4.500 - 162 K N 123.000 - 162 K HN 8.150 - 162 K CA 59.420 - 162 K CB 32.410 - 162 K C 177.002 - 162 K HA 4.150 - 163 L N 116.190 - 163 L HN 7.000 - 163 L CA 57.470 - 163 L CB 44.300 - 163 L C 179.792 - 163 L HA 4.100 - 164 Y N 111.710 - 164 Y HN 7.610 - 164 Y CA 59.820 - 164 Y CB 41.720 - 164 Y C 178.222 - 164 Y HA 4.760 - 167 R N 123.240 - 167 R HN 7.860 - 167 R CA 57.510 - 167 R CB 30.890 - 167 R C 178.722 - 167 R HA 4.520 - 169 N CA 53.170 - 169 N CB 38.940 - 170 S N 118.870 - 170 S HN 7.800 - 170 S CA 63.300 - 170 S CB 70.930 - 170 S C 174.382 - 171 R CA 56.530 - 171 R CB 30.020 - 172 K N 127.060 - 172 K HN 7.920 - 172 K CA 57.490 - 172 K CB 31.750 - 172 K C 175.702 - 172 K HA 4.430 - 173 K N 128.200 - 173 K HN 8.000 - 173 K CA 58.090 - 173 K CB 33.970 - 173 K C 175.772 - -S2 -1 0.690976232651 Y -2 0.716616304083 S -3 0.768499934218 L -4 0.800548034041 F -7 0.843465939848 S -8 0.821638208873 P -9 0.794095069763 K -10 0.743483320467 W -11 0.727956618769 T -14 0.843942855517 V -15 0.881937493592 V -16 0.917603644042 T -17 0.924786560662 Y -18 0.912570204843 R -19 0.892478877478 I -20 0.883536937462 V -21 0.894633770189 S -22 0.908055695477 Y -23 0.915851962422 T -24 0.908444218854 R -25 0.909239912316 D -26 0.906612341585 L -28 0.89692655296 H -29 0.895453623547 I -30 0.907488000959 T -31 0.913616129939 V -32 0.917832191826 D -33 0.916988169591 R -34 0.919677597841 L -35 0.920656130397 V -36 0.905349810634 S -37 0.887257569114 K -38 0.872120573622 A -39 0.874877222652 L -40 0.873852576883 N -41 0.881816793504 M -42 0.871082851032 W -43 0.868577890332 G -44 0.870718791594 K -45 0.897371770549 E -46 0.925545736496 I -47 0.934996460848 P -50 0.901084288149 F -51 0.873404551575 R -52 0.850856252171 K -53 0.837568675807 V -54 0.807310303781 V -55 0.794390120579 W -56 0.800408004162 G -57 0.846501414676 T -58 0.882434255619 A -59 0.889258322953 D -60 0.888473890345 I -61 0.893450274679 M -62 0.909232507362 I -63 0.917234167421 G -64 0.923009273087 F -65 0.914814685866 A -66 0.903766838273 R -67 0.881916375886 G -68 0.865002027471 A -69 0.853984500564 H -70 0.844104253627 G -71 0.839094431097 D -72 0.83251207256 S -73 0.841890960395 Y -74 0.843148962232 P -75 0.856997390513 F -76 0.866373451014 D -77 0.891960341292 G -78 0.902859605018 P -79 0.906956664238 G -80 0.887138546136 N -81 0.871557535868 T -82 0.848148283932 L -83 0.864211718795 A -84 0.870598756673 H -85 0.879337292429 A -86 0.846000567593 F -87 0.837800533133 A -88 0.843086439711 P -89 0.849821027302 G -90 0.835654623488 T -91 0.824803081396 G -92 0.838416256443 L -93 0.86263394157 G -94 0.886333189252 G -95 0.902306388126 D -96 0.914325375404 A -97 0.911935738104 H -98 0.896985616862 F -99 0.885652134756 D -100 0.882571778762 E -101 0.877218537269 D -102 0.869662479229 E -103 0.866244982336 R -104 0.876549733223 W -105 0.884958015809 T -106 0.861672427019 D -107 0.831875777535 G -108 0.791285517432 S -109 0.79000561814 S -110 0.809646755234 L -111 0.844430115783 G -112 0.86340962172 I -113 0.850097408277 N -114 0.842974487916 F -115 0.834626482098 L -116 0.848322916811 Y -117 0.868652135484 A -118 0.894280092582 A -119 0.905569962234 T -120 0.896006224241 H -121 0.882856782961 E -122 0.883528789977 L -123 0.89630015169 G -124 0.909120501068 H -125 0.897790541038 S -126 0.877771144896 L -127 0.862659967235 G -128 0.855185722209 M -129 0.857206221709 G -130 0.817257519765 H -131 0.782232964209 S -132 0.743265736678 S -133 0.764034328543 D -134 0.798232206179 P -135 0.830397812638 N -136 0.847162849111 A -137 0.860135702567 V -138 0.888926328105 M -139 0.870021956562 Y -140 0.834567377563 P -141 0.802953092723 T -142 0.806697265141 Y -143 0.817037327071 G -144 0.837479327379 N -145 0.848466707473 G -146 0.864372951382 D -147 0.841191846111 P -148 0.822361710033 Q -149 0.823584579582 N -150 0.848693233697 F -151 0.876240367306 K -152 0.857610917212 L -153 0.858458469903 S -154 0.86338571268 Q -155 0.900288343791 D -156 0.912904795766 D -157 0.906904075867 I -158 0.884597732319 K -159 0.878489787863 G -160 0.872817838004 I -161 0.885335122694 Q -162 0.875754904763 K -163 0.878839239769 L -164 0.867275739022 Y -167 0.780603237288 R -169 0.762457049296 N -170 0.784026147726 S -171 0.763341052081 R -172 0.735363976971 K -173 0.710838418862 K - -pH -6.90 diff --git a/train_model/shifts/6015.tab b/train_model/shifts/6015.tab deleted file mode 100644 index 22beef6..0000000 --- a/train_model/shifts/6015.tab +++ /dev/null @@ -1,664 +0,0 @@ -REMARK 11 D N 123.307 37.333 17.896 -REMARK 11 D HN 8.287 37.333 17.896 -REMARK 11 D CA 54.609 37.333 17.896 -REMARK 11 D HA 4.615 37.333 17.896 -REMARK 11 D CB 41.459 37.333 17.896 -REMARK 41 A N 125.890 33.407 17.896 -REMARK 41 A HN 8.415 33.407 17.896 -REMARK 41 A CA 55.387 33.407 17.896 -REMARK 41 A HA 4.164 33.407 17.896 -REMARK 41 A CB 19.203 33.407 17.896 -REMARK 43 L N 122.562 31.167 17.896 -REMARK 43 L HN 7.609 31.167 17.896 -REMARK 43 L CA 54.911 31.167 17.896 -REMARK 43 L HA 4.456 31.167 17.896 -REMARK 43 L CB 42.240 31.167 17.896 -REMARK 43 L CG 26.029 31.167 17.896 -REMARK 44 L N 124.029 29.473 17.896 -REMARK 44 L HN 8.673 29.473 17.896 -REMARK 44 L CA 55.966 29.473 17.896 -REMARK 44 L HA 4.295 29.473 17.896 -REMARK 44 L CB 42.694 29.473 17.896 -REMARK 44 L CG 25.121 29.473 17.896 -REMARK 118 E N 128.394 38.463 17.896 -REMARK 118 E HN 8.563 38.463 17.896 -REMARK 118 E CA 58.771 38.463 17.896 -REMARK 118 E HA 4.142 38.463 17.896 -REMARK 118 E CB 31.365 38.463 17.896 -REMARK 118 E CG 37.730 38.463 17.896 - -DATA SEQUENCE MHHHHHHSSM DDPIGLFVMR PQDGEVTVGG SITFSARVAG ASLLKPPVVK -DATA SEQUENCE WFKGKWVDLS SKVGQHLQLH DSYDRASKVY LFELHITDAQ PAFTGGYRCE -DATA SEQUENCE VSTKDKFDCS NFNLTVHEAM -DATA SEQUENCE VSTKDKFDCS NFNLTVHEAM - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 12 D N 122.523 - 12 D HN 8.115 - 12 D CA 52.127 - 12 D HA 4.899 - 12 D CB 41.719 - 13 P CA 63.788 - 13 P HA 4.443 - 13 P CB 32.400 - 14 I N 122.266 - 14 I HN 8.261 - 14 I CA 62.851 - 14 I HA 4.013 - 14 I CB 38.096 - 15 G N 109.005 - 15 G HN 8.141 - 15 G CA 46.378 - 15 G HA2 3.857 - 16 L N 121.542 - 16 L HN 8.448 - 16 L CA 56.265 - 16 L HA 4.446 - 16 L CB 44.302 - 16 L CG 26.959 - 17 F N 117.146 - 17 F HN 8.876 - 17 F CA 60.117 - 17 F HA 4.631 - 17 F CB 39.906 - 18 V N 124.525 - 18 V HN 9.051 - 18 V CA 63.573 - 18 V HA 4.174 - 18 V CB 32.926 - 19 M N 120.021 - 19 M HN 7.885 - 19 M CA 56.323 - 19 M HA 4.642 - 19 M CB 36.797 - 19 M CG 32.096 - 20 R N 128.158 - 20 R HN 8.849 - 20 R CA 54.054 - 20 R HA 4.315 - 20 R CB 30.049 - 21 P CA 62.706 - 21 P HA 4.798 - 21 P CB 31.609 - 22 Q N 123.311 - 22 Q HN 8.342 - 22 Q CA 53.844 - 22 Q HA 4.679 - 22 Q CB 32.181 - 22 Q CG 34.166 - 23 D N 119.963 - 23 D HN 8.309 - 23 D CA 55.691 - 23 D HA 5.338 - 23 D CB 41.719 - 24 G N 107.388 - 24 G HN 9.181 - 24 G CA 45.343 - 24 G HA2 4.933 - 24 G HA3 3.743 - 25 E N 122.009 - 25 E HN 8.503 - 25 E CA 54.587 - 25 E HA 5.492 - 25 E CB 33.695 - 26 V N 121.303 - 26 V HN 8.590 - 26 V CA 59.454 - 26 V HA 4.580 - 26 V CB 36.263 - 27 T N 121.012 - 27 T HN 7.898 - 27 T CA 61.607 - 27 T HA 4.730 - 27 T CB 70.224 - 28 V N 124.679 - 28 V HN 8.003 - 28 V CA 64.530 - 28 V HA 3.479 - 28 V CB 31.884 - 29 G N 119.068 - 29 G HN 9.825 - 29 G CA 44.825 - 29 G HA2 4.311 - 29 G HA3 4.250 - 30 G N 112.197 - 30 G HN 8.823 - 30 G CA 44.560 - 30 G HA2 4.376 - 30 G HA3 3.727 - 31 S N 112.638 - 31 S HN 8.167 - 31 S CA 56.410 - 31 S HA 5.492 - 31 S CB 66.568 - 32 I N 123.333 - 32 I HN 8.888 - 32 I CA 60.710 - 32 I HA 4.342 - 32 I CB 41.201 - 33 T N 124.072 - 33 T HN 7.913 - 33 T CA 61.064 - 33 T HA 5.100 - 33 T CB 71.331 - 34 F N 128.198 - 34 F HN 9.238 - 34 F CA 57.236 - 34 F HA 4.619 - 34 F CB 42.237 - 35 S N 115.912 - 35 S HN 8.396 - 35 S CA 57.458 - 35 S HA 5.686 - 35 S CB 66.310 - 36 A N 124.205 - 36 A HN 9.495 - 36 A CA 50.335 - 36 A HA 4.916 - 36 A CB 23.600 - 37 R N 120.496 - 37 R HN 8.891 - 37 R CA 54.840 - 37 R HA 5.831 - 37 R CB 33.719 - 37 R CG 29.162 - 38 V N 127.469 - 38 V HN 9.672 - 38 V CA 60.633 - 38 V HA 4.898 - 38 V CB 36.696 - 39 A N 132.658 - 39 A HN 8.853 - 39 A CA 53.911 - 39 A HA 4.385 - 39 A CB 19.199 - 40 G N 111.675 - 40 G HN 8.589 - 40 G CA 46.119 - 40 G HA2 4.673 - 40 G HA3 3.945 - 42 S N 112.555 - 42 S HN 8.559 - 42 S CA 58.281 - 42 S HA 4.515 - 42 S CB 63.723 - 45 K N 119.362 - 45 K HN 7.509 - 45 K CA 53.118 - 45 K HA 4.664 - 45 K CB 33.954 - 45 K CG 24.514 - 46 P CA 61.554 - 46 P HA 4.013 - 46 P CB 30.651 - 46 P CG 27.776 - 47 P CA 61.995 - 47 P HA 4.490 - 47 P CB 31.887 - 47 P CG 26.562 - 48 V N 121.457 - 48 V HN 8.371 - 48 V CA 62.419 - 48 V HA 3.894 - 48 V CB 32.918 - 49 V N 129.499 - 49 V HN 7.890 - 49 V CA 60.004 - 49 V HA 4.800 - 49 V CB 34.725 - 50 K N 128.309 - 50 K HN 8.692 - 50 K CA 54.420 - 50 K HA 4.547 - 50 K CB 38.103 - 50 K CG 25.732 - 51 W N 124.274 - 51 W HN 9.307 - 51 W CA 54.888 - 51 W HA 5.469 - 51 W CB 32.151 - 52 F N 120.510 - 52 F HN 9.445 - 52 F CA 56.034 - 52 F HA 5.783 - 52 F CB 44.314 - 53 K N 121.470 - 53 K HN 8.627 - 53 K CA 55.618 - 53 K HA 4.131 - 53 K CB 35.491 - 53 K CG 26.068 - 54 G N 116.567 - 54 G HN 8.209 - 54 G CA 45.597 - 54 G HA2 3.816 - 54 G HA3 3.463 - 55 K N 122.445 - 55 K HN 8.196 - 55 K CA 59.414 - 55 K HA 3.486 - 55 K CB 32.371 - 55 K CG 24.941 - 56 W N 114.380 - 56 W HN 8.214 - 56 W CA 57.180 - 56 W HA 4.983 - 56 W CB 32.398 - 57 V N 120.956 - 57 V HN 7.291 - 57 V CA 64.131 - 57 V HA 4.057 - 57 V CB 31.624 - 58 D N 130.579 - 58 D HN 8.397 - 58 D CA 53.101 - 58 D HA 4.192 - 58 D CB 40.700 - 59 L N 130.346 - 59 L HN 9.287 - 59 L CA 57.458 - 59 L HA 3.863 - 59 L CB 40.471 - 59 L CG 22.094 - 60 S N 117.406 - 60 S HN 8.940 - 60 S CA 62.122 - 60 S HA 3.956 - 60 S CB 62.772 - 61 S N 116.830 - 61 S HN 7.877 - 61 S CA 59.755 - 61 S HA 4.558 - 61 S CB 64.491 - 62 K N 121.918 - 62 K HN 7.782 - 62 K CA 54.119 - 62 K HA 4.612 - 62 K CB 32.659 - 62 K CG 24.227 - 63 V N 119.227 - 63 V HN 6.763 - 63 V CA 62.957 - 63 V HA 4.049 - 63 V CB 32.918 - 64 G N 115.353 - 64 G HN 9.019 - 64 G CA 46.637 - 64 G HA2 4.291 - 64 G HA3 3.910 - 65 Q CA 58.482 - 65 Q HA 3.984 - 65 Q CB 29.014 - 65 Q CG 33.371 - 66 H N 114.530 - 66 H HN 8.386 - 66 H CA 56.720 - 66 H HA 4.970 - 66 H CB 31.624 - 67 L N 122.138 - 67 L HN 7.197 - 67 L CA 55.216 - 67 L HA 5.399 - 67 L CB 45.343 - 67 L CG 27.750 - 68 Q N 122.950 - 68 Q HN 8.939 - 68 Q CA 55.162 - 68 Q HA 4.632 - 68 Q CB 33.954 - 68 Q CG 34.009 - 69 L N 123.144 - 69 L HN 8.380 - 69 L CA 53.848 - 69 L HA 5.184 - 69 L CB 43.790 - 69 L CG 27.645 - 70 H N 121.706 - 70 H HN 8.691 - 70 H CA 55.534 - 70 H HA 5.068 - 70 H CB 34.212 - 71 D N 123.444 - 71 D HN 8.178 - 71 D CA 53.366 - 71 D HA 5.560 - 71 D CB 45.084 - 72 S N 113.567 - 72 S HN 8.847 - 72 S CA 58.116 - 72 S HA 4.602 - 72 S CB 65.277 - 73 Y N 123.061 - 73 Y HN 8.514 - 73 Y CA 56.288 - 73 Y HA 4.752 - 73 Y CB 41.460 - 74 D N 129.588 - 74 D HN 7.750 - 74 D CA 52.306 - 74 D HA 4.577 - 74 D CB 41.978 - 75 R N 126.002 - 75 R HN 8.305 - 75 R CA 58.620 - 75 R HA 3.450 - 75 R CB 30.330 - 75 R CG 27.571 - 76 A N 122.075 - 76 A HN 8.105 - 76 A CA 54.873 - 76 A HA 4.123 - 76 A CB 18.681 - 77 S N 111.848 - 77 S HN 7.419 - 77 S CA 58.494 - 77 S HA 4.297 - 77 S CB 64.498 - 78 K N 120.276 - 78 K HN 7.876 - 78 K CA 57.539 - 78 K HA 3.593 - 78 K CB 28.998 - 78 K CG 25.483 - 79 V N 117.432 - 79 V HN 6.897 - 79 V CA 61.306 - 79 V HA 4.579 - 79 V CB 35.765 - 80 Y N 127.456 - 80 Y HN 9.270 - 80 Y CA 58.850 - 80 Y HA 4.754 - 80 Y CB 41.978 - 81 L N 127.071 - 81 L HN 8.721 - 81 L CA 54.144 - 81 L HA 5.063 - 81 L CB 44.307 - 82 F N 126.552 - 82 F HN 9.293 - 82 F CA 57.155 - 82 F HA 5.366 - 82 F CB 41.978 - 83 E N 121.688 - 83 E HN 9.447 - 83 E CA 54.867 - 83 E HA 5.469 - 83 E CB 35.507 - 84 L N 127.501 - 84 L HN 8.468 - 84 L CA 53.713 - 84 L HA 4.331 - 84 L CB 42.245 - 84 L CG 27.649 - 85 H N 127.925 - 85 H HN 9.150 - 85 H CA 54.763 - 85 H HA 5.084 - 85 H CB 32.400 - 86 I N 127.758 - 86 I HN 8.925 - 86 I CA 59.780 - 86 I HA 4.985 - 86 I CB 38.904 - 87 T N 121.714 - 87 T HN 8.714 - 87 T CA 60.511 - 87 T HA 4.655 - 87 T CB 71.228 - 88 D N 124.157 - 88 D HN 8.052 - 88 D CA 54.401 - 88 D HA 4.103 - 88 D CB 39.504 - 89 A N 120.615 - 89 A HN 8.972 - 89 A CA 54.619 - 89 A HA 3.660 - 89 A CB 19.717 - 90 Q N 119.435 - 90 Q HN 5.581 - 90 Q CA 51.490 - 90 Q HA 4.644 - 90 Q CB 30.071 - 90 Q CG 32.598 - 91 P CA 66.336 - 91 P HA 3.988 - 91 P CB 32.156 - 92 A N 118.245 - 92 A HN 8.016 - 92 A CA 54.041 - 92 A HA 4.209 - 92 A CB 18.681 - 93 F N 115.246 - 93 F HN 8.254 - 93 F CA 56.129 - 93 F HA 4.602 - 93 F CB 36.801 - 94 T N 121.963 - 94 T HN 7.865 - 94 T CA 64.434 - 94 T HA 4.227 - 94 T CB 70.451 - 95 G N 116.085 - 95 G HN 9.405 - 95 G CA 44.825 - 95 G HA2 4.513 - 95 G HA3 3.929 - 97 Y N 125.936 - 97 Y HN 9.113 - 97 Y CA 56.775 - 97 Y HA 4.968 - 97 Y CB 43.790 - 98 R N 119.535 - 98 R HN 9.106 - 98 R CA 55.408 - 98 R HA 5.305 - 98 R CB 34.989 - 99 C N 125.398 - 99 C HN 8.975 - 99 C CA 57.209 - 99 C HA 4.947 - 99 C CB 30.148 - 100 E N 129.447 - 100 E HN 9.486 - 100 E CA 55.484 - 100 E HA 4.789 - 100 E CB 32.919 - 101 V N 122.716 - 101 V HN 8.473 - 101 V CA 59.308 - 101 V HA 4.744 - 101 V CB 34.213 - 102 S N 118.885 - 102 S HN 8.733 - 102 S CA 57.083 - 102 S HA 5.243 - 102 S CB 66.568 - 103 T N 115.498 - 103 T HN 8.556 - 103 T CA 59.500 - 103 T HA 4.776 - 103 T CB 70.710 - 104 K N 120.269 - 104 K HN 8.326 - 104 K CA 59.636 - 104 K HA 4.043 - 104 K CB 32.142 - 104 K CG 24.764 - 105 D N 114.569 - 105 D HN 7.969 - 105 D CA 54.212 - 105 D HA 4.735 - 105 D CB 42.754 - 106 K N 120.219 - 106 K HN 7.546 - 106 K CA 55.610 - 106 K HA 4.783 - 106 K CB 38.354 - 106 K CG 24.762 - 107 F N 122.379 - 107 F HN 8.055 - 107 F CA 56.744 - 107 F HA 5.249 - 107 F CB 43.607 - 108 D N 124.964 - 108 D HN 8.413 - 108 D CA 52.856 - 108 D HA 4.699 - 108 D CB 45.084 - 109 C N 117.844 - 109 C HN 9.226 - 109 C CA 55.992 - 109 C HA 5.701 - 109 C CB 31.372 - 110 S N 120.350 - 110 S HN 8.893 - 110 S CA 58.485 - 110 S HA 4.658 - 110 S CB 66.827 - 111 N N 127.340 - 111 N HN 9.044 - 111 N CA 53.218 - 111 N HA 5.506 - 111 N CB 40.934 - 112 F N 121.303 - 112 F HN 8.559 - 112 F CA 56.983 - 112 F HA 4.988 - 112 F CB 39.907 - 113 N N 120.497 - 113 N HN 9.240 - 113 N CA 52.658 - 113 N HA 5.540 - 113 N CB 43.013 - 114 L N 122.672 - 114 L HN 8.793 - 114 L CA 53.553 - 114 L HA 5.428 - 114 L CB 45.343 - 114 L CG 28.078 - 115 T N 124.796 - 115 T HN 8.401 - 115 T CA 62.951 - 115 T HA 4.533 - 115 T CB 70.710 - 116 V N 129.144 - 116 V HN 8.151 - 116 V CA 60.506 - 116 V HA 4.725 - 116 V CB 31.880 - 117 H N 127.733 - 117 H HN 8.820 - 117 H CA 54.956 - 117 H HA 4.843 - 117 H CB 32.148 - -S2 -12 0.617231893299 D -13 0.612744138852 P -14 0.634666332352 I -15 0.669646639788 G -16 0.718944784683 L -17 0.750323332867 F -18 0.753108928979 V -19 0.763716756339 M -20 0.775224885492 R -21 0.815023937052 P -22 0.847392330893 Q -23 0.873652531237 D -24 0.881931867581 G -25 0.885385982514 E -26 0.875755763664 V -27 0.851994083452 T -28 0.835882360563 V -29 0.836914377216 G -30 0.846513362364 G -31 0.863327357089 S -32 0.846608477454 I -33 0.857850545557 T -34 0.861811344356 F -35 0.901295530433 S -36 0.917698108947 A -37 0.921853143763 R -38 0.896796111932 V -39 0.832645111639 A -40 0.769916229281 G -42 0.667354843125 S -45 0.756037562822 K -46 0.74104045536 P -47 0.759429825375 P -48 0.788913005545 V -49 0.866043932905 V -50 0.900519935615 K -51 0.915617392637 W -52 0.897601657015 F -53 0.864335821877 K -54 0.843418390633 G -55 0.836873129304 K -56 0.826897113033 W -57 0.826648145567 V -58 0.840090865881 D -59 0.863428226849 L -60 0.863481354668 S -61 0.811827509564 S -62 0.785079724093 K -63 0.767942043858 V -64 0.796057620948 G -65 0.824931586618 Q -66 0.850514773241 H -67 0.868532473509 L -68 0.859510507773 Q -69 0.862952126064 L -70 0.844133830791 H -71 0.840313787687 D -72 0.812640706202 S -73 0.824676137096 Y -74 0.835247787893 D -75 0.85290263221 R -76 0.838859155403 A -77 0.832125742606 S -78 0.842415018069 K -79 0.859505469052 V -80 0.872406928848 Y -81 0.887872859283 L -82 0.897342819563 F -83 0.898581335538 E -84 0.882431155525 L -85 0.874652048318 H -86 0.871311875162 I -87 0.872164677961 T -88 0.87467906557 D -89 0.87837438068 A -90 0.874339895183 Q -91 0.859979315407 P -92 0.837627814101 A -93 0.834044187123 F -94 0.838628013924 T -95 0.853870584349 G -97 0.884668837439 Y -98 0.89307328118 R -99 0.889352273609 C -100 0.885653046219 E -101 0.885736374385 V -102 0.881253130985 S -103 0.869394092192 T -104 0.8597710338 K -105 0.856495093885 D -106 0.854062582046 K -107 0.863261261725 F -108 0.863031363652 D -109 0.877562404315 C -110 0.850251295533 S -111 0.850485028433 N -112 0.84983590489 F -113 0.879703666678 N -114 0.893252974481 L -115 0.88111595356 T -116 0.866239999387 V -117 0.850387766916 H - -pH -7.00 diff --git a/train_model/shifts/6024.tab b/train_model/shifts/6024.tab deleted file mode 100644 index 16662fc..0000000 --- a/train_model/shifts/6024.tab +++ /dev/null @@ -1,1523 +0,0 @@ -REMARK 62 G N 108.123 39.163 24.123 -REMARK 62 G HN 8.197 39.163 24.123 -REMARK 62 G CA 45.707 39.163 24.123 -REMARK 62 G C 174.937 39.163 24.123 -REMARK 63 Q N 117.746 39.010 24.123 -REMARK 63 Q HN 8.393 39.010 24.123 -REMARK 63 Q CA 55.607 39.010 24.123 -REMARK 63 Q CB 29.806 39.010 24.123 -REMARK 63 Q C 173.547 39.010 24.123 - -DATA SEQUENCE HPGTLVKVKD AEDQLGARVG YIELDLNSGK ILESFRPEER FPMMSTFKVL -DATA SEQUENCE LcGAVLSRVD AGQEQLGRRI HYSQNDLVEY SPVTEKHLTD GMTVRELcSA -DATA SEQUENCE AITMSDNTAA NLLLTTIGGP KELTAFLHNM GDHVTRLDRW EPELNEAIPN -DATA SEQUENCE DERDTTMPAA MATTLRKLLT GELLTLASRQ QLIDWMEADK VAGPLLRSAL -DATA SEQUENCE PAGWFIADKS GAGERGSRGI IAALGPDGKP SRIVVIYTTG SQATMDERNR -DATA SEQUENCE QIAEIGASLI KHW - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 4 T N 121.460 - 4 T HN 7.720 - 4 T CA 64.652 - 4 T CB 67.628 - 4 T C 176.265 - 5 L N 120.737 - 5 L HN 7.124 - 5 L CA 57.328 - 5 L CB 40.838 - 5 L C 179.040 - 6 V N 119.250 - 6 V HN 7.593 - 6 V CA 66.728 - 6 V CB 31.584 - 6 V C 178.500 - 7 K N 119.767 - 7 K HN 7.050 - 7 K CA 56.777 - 7 K CB 30.204 - 7 K C 178.241 - 8 V N 123.404 - 8 V HN 8.294 - 8 V CA 67.276 - 8 V CB 31.077 - 8 V C 176.849 - 9 K N 118.517 - 9 K HN 7.707 - 9 K CA 59.696 - 9 K CB 31.648 - 9 K C 179.290 - 10 D N 120.606 - 10 D HN 8.149 - 10 D CA 57.224 - 10 D CB 41.937 - 10 D C 178.047 - 11 A N 122.341 - 11 A HN 8.551 - 11 A CA 55.200 - 11 A CB 18.161 - 11 A C 179.583 - 12 E N 118.096 - 12 E HN 7.921 - 12 E CA 60.809 - 12 E CB 29.091 - 12 E C 180.498 - 13 D N 120.401 - 13 D HN 7.933 - 13 D CA 57.036 - 13 D CB 40.659 - 13 D C 179.183 - 14 Q N 118.786 - 14 Q HN 8.857 - 14 Q CA 58.374 - 14 Q CB 28.383 - 14 Q C 179.215 - 15 L N 114.771 - 15 L HN 8.723 - 15 L CA 54.726 - 15 L CB 42.621 - 15 L C 179.005 - 16 G N 113.334 - 16 G HN 8.102 - 16 G CA 46.533 - 16 G C 174.036 - 17 A N 119.910 - 17 A HN 7.717 - 17 A CA 50.684 - 17 A CB 23.783 - 17 A C 174.817 - 18 R N 115.758 - 18 R HN 7.628 - 18 R CA 55.749 - 18 R CB 32.964 - 18 R C 177.697 - 19 V N 128.668 - 19 V HN 10.588 - 19 V CA 61.389 - 19 V CB 34.162 - 19 V C 172.747 - 20 G N 111.601 - 20 G HN 8.882 - 20 G CA 43.185 - 20 G C 172.438 - 21 Y N 124.491 - 21 Y HN 9.462 - 21 Y CA 56.775 - 21 Y CB 44.537 - 21 Y C 174.054 - 22 I N 126.011 - 22 I HN 8.056 - 22 I CA 59.398 - 22 I CB 41.843 - 22 I C 171.328 - 23 E N 124.243 - 23 E HN 7.812 - 23 E CA 54.164 - 23 E CB 34.330 - 23 E C 175.006 - 24 L N 127.109 - 24 L HN 9.708 - 24 L CA 53.068 - 24 L CB 46.917 - 24 L C 175.749 - 25 D N 126.568 - 25 D HN 9.037 - 25 D CA 55.252 - 25 D CB 42.817 - 25 D C 176.773 - 26 L N 129.272 - 26 L HN 8.272 - 26 L CA 58.531 - 26 L CB 43.033 - 26 L C 177.594 - 27 N N 116.959 - 27 N HN 8.670 - 27 N CA 56.145 - 27 N CB 38.564 - 27 N C 176.973 - 28 S N 113.308 - 28 S HN 8.590 - 28 S CA 58.861 - 28 S CB 65.448 - 28 S C 176.514 - 29 G N 112.729 - 29 G HN 8.009 - 29 G CA 44.835 - 29 G C 172.397 - 30 K N 119.855 - 30 K HN 7.688 - 30 K CA 56.466 - 30 K CB 33.474 - 30 K C 176.153 - 31 I N 125.114 - 31 I HN 8.652 - 31 I CA 62.623 - 31 I CB 37.708 - 31 I C 176.146 - 32 L N 130.738 - 32 L HN 8.962 - 32 L CA 55.646 - 32 L CB 42.167 - 32 L C 177.106 - 33 E N 116.285 - 33 E HN 7.577 - 33 E CA 54.969 - 33 E CB 33.644 - 33 E C 174.476 - 34 S N 116.149 - 34 S HN 9.030 - 34 S CA 57.764 - 34 S CB 66.820 - 34 S C 171.985 - 35 F N 122.826 - 35 F HN 9.570 - 35 F CA 59.670 - 35 F CB 43.284 - 35 F C 173.271 - 36 R N 122.212 - 36 R HN 8.759 - 36 R CA 57.660 - 36 R CB 28.287 - 36 R C 173.334 - 37 P CA 65.177 - 37 P CB 32.597 - 37 P C 177.561 - 38 E N 116.905 - 38 E HN 8.487 - 38 E CA 54.886 - 38 E CB 29.050 - 38 E C 175.089 - 39 E N 117.800 - 39 E HN 6.850 - 39 E CA 54.895 - 39 E CB 31.953 - 39 E C 174.883 - 40 R N 117.446 - 40 R HN 8.281 - 40 R CA 55.816 - 40 R CB 31.859 - 40 R C 177.251 - 41 F N 118.147 - 41 F HN 8.725 - 41 F CA 55.548 - 41 F CB 41.975 - 41 F C 172.501 - 42 P CA 62.660 - 42 P CB 32.223 - 42 P C 176.245 - 43 M N 119.685 - 43 M HN 7.782 - 43 M CA 58.243 - 43 M CB 35.237 - 43 M C 179.714 - 44 M N 121.054 - 44 M HN 10.514 - 44 M CA 56.267 - 44 M CB 31.284 - 44 M C 177.161 - 45 S N 111.092 - 45 S HN 7.895 - 45 S CA 57.218 - 45 S CB 65.721 - 45 S C 176.162 - 46 T N 112.578 - 46 T HN 7.904 - 46 T CA 65.847 - 46 T CB 69.169 - 46 T C 175.311 - 47 F N 117.261 - 47 F HN 7.738 - 47 F CA 59.217 - 47 F CB 39.050 - 47 F C 176.612 - 48 K N 122.515 - 48 K HN 7.405 - 48 K CA 59.873 - 48 K CB 31.498 - 48 K C 177.457 - 49 V N 115.810 - 49 V HN 6.607 - 49 V CA 66.451 - 49 V CB 32.640 - 49 V C 176.045 - 50 L N 118.081 - 50 L HN 6.627 - 50 L CA 57.177 - 50 L CB 40.539 - 50 L C 178.096 - 51 L N 117.094 - 51 L HN 8.012 - 51 L CA 57.249 - 51 L CB 42.326 - 51 L C 177.249 - 52 c N 114.062 - 52 c HN 7.438 - 52 c CA 63.003 - 52 c CB 43.942 - 52 c C 175.654 - 53 G N 111.402 - 53 G HN 8.362 - 53 G CA 47.059 - 53 G C 173.135 - 54 A N 124.980 - 54 A HN 7.795 - 54 A CA 54.889 - 54 A CB 16.510 - 54 A C 181.011 - 55 V N 119.773 - 55 V HN 7.983 - 55 V CA 66.801 - 55 V CB 32.058 - 55 V C 178.092 - 56 L N 119.632 - 56 L HN 8.478 - 56 L CA 57.703 - 56 L CB 40.508 - 56 L C 178.283 - 57 S N 116.043 - 57 S HN 8.153 - 57 S CA 61.522 - 57 S CB 62.811 - 57 S C 177.999 - 58 R N 122.285 - 58 R HN 7.495 - 58 R CA 59.247 - 58 R CB 30.143 - 58 R C 179.471 - 59 V N 124.804 - 59 V HN 8.290 - 59 V CA 65.129 - 59 V CB 30.971 - 59 V C 180.889 - 60 D N 123.720 - 60 D HN 9.080 - 60 D CA 57.056 - 60 D CB 40.605 - 60 D C 177.792 - 61 A N 118.944 - 61 A HN 7.512 - 61 A CA 52.200 - 61 A CB 19.303 - 61 A C 177.938 - 64 E N 118.479 - 64 E HN 7.344 - 64 E CA 52.828 - 64 E CB 33.540 - 64 E C 172.724 - 65 Q N 125.507 - 65 Q HN 10.070 - 65 Q CA 54.769 - 65 Q CB 31.223 - 65 Q C 176.103 - 66 L N 123.366 - 66 L HN 9.049 - 66 L CA 57.511 - 66 L CB 41.445 - 66 L C 177.388 - 67 G N 102.495 - 67 G HN 8.367 - 67 G CA 43.753 - 67 G C 173.889 - 68 R N 122.990 - 68 R HN 7.340 - 68 R CA 57.871 - 68 R CB 31.626 - 68 R C 174.748 - 69 R N 127.601 - 69 R HN 8.516 - 69 R CA 56.435 - 69 R CB 31.420 - 69 R C 174.521 - 70 I N 130.638 - 70 I HN 9.103 - 70 I CA 60.407 - 70 I CB 39.030 - 70 I C 174.582 - 71 H N 124.899 - 71 H HN 8.461 - 71 H CA 55.193 - 71 H CB 30.689 - 71 H C 174.140 - 72 Y N 121.312 - 72 Y HN 8.474 - 72 Y CA 55.823 - 72 Y CB 38.354 - 72 Y C 173.054 - 73 S N 114.959 - 73 S HN 9.446 - 73 S CA 56.817 - 73 S CB 67.029 - 73 S C 175.717 - 74 Q N 122.214 - 74 Q HN 9.069 - 74 Q CA 58.945 - 74 Q CB 27.998 - 74 Q C 178.034 - 75 N N 115.572 - 75 N HN 8.207 - 75 N CA 54.886 - 75 N CB 37.948 - 75 N C 175.599 - 76 D N 117.037 - 76 D HN 7.882 - 76 D CA 55.503 - 76 D CB 42.307 - 76 D C 175.543 - 77 L N 117.095 - 77 L HN 7.108 - 77 L CA 55.194 - 77 L CB 41.780 - 77 L C 178.022 - 78 V N 117.679 - 78 V HN 7.748 - 78 V CA 58.988 - 78 V CB 34.440 - 78 V C 176.644 - 79 E N 123.608 - 79 E HN 8.549 - 79 E CA 57.832 - 79 E CB 29.987 - 79 E C 174.990 - 80 Y N 121.578 - 80 Y HN 8.671 - 80 Y CA 60.260 - 80 Y CB 35.704 - 80 Y C 172.114 - 81 S N 120.232 - 81 S HN 8.344 - 81 S CA 55.442 - 81 S CB 64.662 - 82 P CA 64.101 - 82 P CB 31.872 - 82 P C 177.802 - 83 V N 118.654 - 83 V HN 8.651 - 83 V CA 64.494 - 83 V CB 33.142 - 83 V C 179.165 - 84 T N 113.928 - 84 T HN 9.612 - 84 T CA 63.818 - 84 T CB 69.294 - 84 T C 182.015 - 85 E N 120.387 - 85 E HN 8.196 - 85 E CA 58.758 - 85 E CB 28.387 - 85 E C 176.469 - 86 K N 116.637 - 86 K HN 7.426 - 86 K CA 55.926 - 86 K CB 32.430 - 86 K C 177.304 - 87 H N 116.574 - 87 H HN 7.131 - 87 H CA 55.044 - 87 H CB 28.461 - 87 H C 174.551 - 88 L N 120.613 - 88 L HN 7.835 - 88 L CA 58.012 - 88 L CB 41.871 - 88 L C 179.159 - 89 T N 109.843 - 89 T HN 8.302 - 89 T CA 64.257 - 89 T CB 68.759 - 89 T C 175.631 - 90 D N 117.544 - 90 D HN 8.813 - 90 D CA 53.792 - 90 D CB 40.223 - 90 D C 177.685 - 91 G N 111.192 - 91 G HN 7.899 - 91 G CA 44.279 - 91 G C 171.638 - 92 M N 113.819 - 92 M HN 8.286 - 92 M CA 54.904 - 92 M CB 40.051 - 92 M C 175.187 - 93 T N 112.670 - 93 T HN 8.927 - 93 T CA 60.097 - 93 T CB 70.962 - 93 T C 175.887 - 94 V N 122.346 - 94 V HN 8.102 - 94 V CA 68.088 - 94 V CB 31.666 - 94 V C 178.038 - 95 R N 118.653 - 95 R HN 9.070 - 95 R CA 60.028 - 95 R CB 31.101 - 95 R C 177.631 - 96 E N 118.829 - 96 E HN 7.631 - 96 E CA 58.290 - 96 E CB 29.838 - 96 E C 180.634 - 97 L N 123.137 - 97 L HN 9.101 - 97 L CA 57.831 - 97 L CB 40.963 - 97 L C 179.152 - 98 c N 119.339 - 98 c HN 8.149 - 98 c CA 61.433 - 98 c CB 41.466 - 98 c C 176.029 - 99 S N 113.757 - 99 S HN 7.731 - 99 S CA 61.096 - 99 S CB 61.787 - 99 S C 179.040 - 100 A N 124.975 - 100 A HN 8.514 - 100 A CA 55.412 - 100 A CB 17.351 - 100 A C 180.309 - 101 A N 121.265 - 101 A HN 8.670 - 101 A CA 54.955 - 101 A CB 17.307 - 101 A C 178.492 - 102 I N 114.073 - 102 I HN 8.218 - 102 I CA 64.853 - 102 I CB 37.916 - 102 I C 176.465 - 103 T N 109.868 - 103 T HN 8.944 - 103 T CA 65.058 - 103 T CB 70.380 - 103 T C 175.947 - 104 M N 114.539 - 104 M HN 6.728 - 104 M CA 52.990 - 104 M CB 33.167 - 104 M C 176.245 - 105 S N 115.663 - 105 S HN 7.134 - 105 S CA 58.870 - 105 S CB 63.504 - 105 S C 174.243 - 106 D N 120.964 - 106 D HN 7.378 - 106 D CA 55.929 - 106 D CB 43.966 - 106 D C 176.596 - 107 N N 127.569 - 107 N HN 8.818 - 107 N CA 56.053 - 107 N CB 38.689 - 107 N C 178.081 - 108 T N 120.574 - 108 T HN 7.659 - 108 T CA 67.824 - 108 T CB 67.044 - 108 T C 176.632 - 109 A N 122.975 - 109 A HN 8.952 - 109 A CA 55.050 - 109 A CB 18.487 - 109 A C 178.463 - 110 A N 115.529 - 110 A HN 7.087 - 110 A CA 54.462 - 110 A CB 19.224 - 110 A C 178.206 - 111 N N 120.026 - 111 N HN 7.930 - 111 N CA 55.949 - 111 N CB 36.969 - 111 N C 178.765 - 112 L N 121.833 - 112 L HN 9.067 - 112 L CA 57.984 - 112 L CB 41.900 - 112 L C 181.217 - 113 L N 119.678 - 113 L HN 8.116 - 113 L CA 57.249 - 113 L CB 42.592 - 113 L C 180.793 - 114 L N 124.426 - 114 L HN 9.165 - 114 L CA 57.700 - 114 L CB 43.539 - 114 L C 180.143 - 115 T N 118.372 - 115 T HN 8.697 - 115 T CA 67.627 - 115 T CB 68.640 - 115 T C 177.804 - 116 T N 113.157 - 116 T HN 7.621 - 116 T CA 65.213 - 116 T CB 68.767 - 116 T C 175.738 - 117 I N 111.413 - 117 I HN 6.883 - 117 I CA 61.050 - 117 I CB 38.848 - 117 I C 175.462 - 118 G N 106.816 - 118 G HN 7.471 - 118 G CA 44.241 - 118 G C 175.144 - 119 G N 108.649 - 119 G HN 8.191 - 119 G CA 44.370 - 119 G C 171.641 - 120 P CA 66.225 - 120 P CB 32.241 - 120 P C 177.912 - 121 K N 116.467 - 121 K HN 8.640 - 121 K CA 59.337 - 121 K CB 31.728 - 121 K C 179.867 - 122 E N 118.938 - 122 E HN 7.321 - 122 E CA 57.019 - 122 E CB 29.196 - 122 E C 180.387 - 123 L N 123.753 - 123 L HN 7.649 - 123 L CA 57.285 - 123 L CB 40.206 - 123 L C 178.174 - 124 T N 117.430 - 124 T HN 8.163 - 124 T CA 67.665 - 124 T CB 68.536 - 124 T C 175.108 - 125 A N 123.493 - 125 A HN 7.892 - 125 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-248 0.896054150841 R -249 0.885699887017 N -250 0.893346100305 R -251 0.905847980635 Q -252 0.91875213115 I -253 0.922348874679 A -254 0.913308114134 E -255 0.896320552391 I -256 0.877411629602 G -257 0.87269567803 A -258 0.873009343206 S -259 0.874803866687 L -260 0.862451789165 I -261 0.833900906201 K -262 0.806833639662 H -263 0.790131403959 W - -pH -100.00 diff --git a/train_model/shifts/6034.tab b/train_model/shifts/6034.tab deleted file mode 100644 index ce668cf..0000000 --- a/train_model/shifts/6034.tab +++ /dev/null @@ -1,1302 +0,0 @@ -REMARK 59 A N 127.203 32.907 18.216 -REMARK 59 A HN 8.420 32.907 18.216 -REMARK 59 A CB 19.400 32.907 18.216 -REMARK 59 A CA 51.800 32.907 18.216 -REMARK 59 A C 175.620 32.907 18.216 -REMARK 60 D N 121.303 43.060 18.216 -REMARK 60 D HN 8.710 43.060 18.216 -REMARK 60 D CB 39.900 43.060 18.216 -REMARK 60 D CA 57.100 43.060 18.216 -REMARK 60 D C 177.820 43.060 18.216 -REMARK 61 D N 117.903 40.670 18.216 -REMARK 61 D HN 8.600 40.670 18.216 -REMARK 61 D CB 40.100 40.670 18.216 -REMARK 61 D CA 55.700 40.670 18.216 -REMARK 61 D C 177.920 40.670 18.216 -REMARK 63 Q N 116.803 30.390 18.216 -REMARK 63 Q HN 7.910 30.390 18.216 -REMARK 63 Q CB 28.100 30.390 18.216 -REMARK 63 Q CA 57.500 30.390 18.216 -REMARK 63 Q C 177.020 30.390 18.216 -REMARK 71 K N 124.203 33.440 18.216 -REMARK 71 K HN 8.260 33.440 18.216 -REMARK 71 K CB 33.900 33.440 18.216 -REMARK 71 K CA 53.200 33.440 18.216 -REMARK 74 D N 116.303 30.213 18.216 -REMARK 74 D HN 6.790 30.213 18.216 -REMARK 74 D CB 35.200 30.213 18.216 -REMARK 74 D CA 55.100 30.213 18.216 -REMARK 109 G N 111.303 35.440 18.216 -REMARK 109 G HN 8.200 35.440 18.216 -REMARK 109 G CA 44.900 35.440 18.216 -REMARK 109 G C 174.520 35.440 18.216 -REMARK 145 N N 124.403 34.323 18.216 -REMARK 145 N HN 8.080 34.323 18.216 -REMARK 145 N CB 37.900 34.323 18.216 -REMARK 145 N CA 51.700 34.323 18.216 -REMARK 146 P CB 31.700 29.167 18.216 -REMARK 146 P CA 65.400 29.167 18.216 -REMARK 146 P C 178.220 29.167 18.216 -REMARK 147 Q N 113.703 31.523 18.216 -REMARK 147 Q HN 8.390 31.523 18.216 -REMARK 147 Q CB 28.100 31.523 18.216 -REMARK 147 Q CA 57.400 31.523 18.216 -REMARK 147 Q C 177.020 31.523 18.216 -REMARK 211 Q N 118.403 36.027 18.216 -REMARK 211 Q HN 8.190 36.027 18.216 -REMARK 211 Q CB 27.600 36.027 18.216 -REMARK 211 Q CA 58.700 36.027 18.216 -REMARK 211 Q C 177.520 36.027 18.216 -REMARK 212 A N 118.603 32.677 18.216 -REMARK 212 A HN 7.250 32.677 18.216 -REMARK 212 A CB 19.300 32.677 18.216 -REMARK 212 A CA 50.800 32.677 18.216 -REMARK 212 A C 176.420 32.677 18.216 - -DATA SEQUENCE SEDNFARFVC KNNGVLFENQ LLQIGLKSEF RQNLGRMFIF YGNKTSTQFL -DATA SEQUENCE NFTPTLICAD DLQTNLNLQT KPVDPTVDGG AQVQQVVNIE CISDFTEAPV -DATA SEQUENCE LNIQFRYGGT FQNVSVKLPI TLNKFFQPTE MASQDFFQRW KQLSNPQQEV -DATA SEQUENCE QNIFKAKHPM DTEITKAKII GFGSALLEEV DPNPANFVGA GIIHTKTTQI -DATA SEQUENCE GCLLRLEPNL QAQMYRLTLR TSKDTVSQRL CELLSEQF - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 E CB 30.300 - 2 E CA 56.400 - 2 E C 176.020 - 3 D N 121.103 - 3 D HN 8.250 - 3 D CB 41.900 - 3 D CA 54.200 - 3 D C 177.120 - 4 N N 119.103 - 4 N HN 8.850 - 4 N CB 39.300 - 4 N CA 53.500 - 4 N C 174.220 - 5 F N 123.103 - 5 F HN 8.550 - 5 F CB 39.300 - 5 F CA 62.700 - 5 F C 177.120 - 6 A N 118.203 - 6 A HN 8.640 - 6 A CB 17.800 - 6 A CA 54.200 - 6 A C 180.420 - 7 R N 116.203 - 7 R HN 7.940 - 7 R CB 29.200 - 7 R CA 57.500 - 7 R C 177.720 - 8 F N 116.203 - 8 F HN 7.730 - 8 F CB 40.200 - 8 F CA 58.300 - 8 F C 175.620 - 9 V N 123.003 - 9 V HN 7.310 - 9 V CB 31.800 - 9 V CA 67.100 - 10 C CB 32.500 - 10 C CA 62.900 - 10 C C 176.920 - 11 K N 116.203 - 11 K HN 7.850 - 11 K CB 34.200 - 11 K CA 59.200 - 11 K C 176.020 - 12 N N 127.803 - 12 N HN 8.550 - 12 N CB 40.900 - 12 N CA 52.700 - 12 N C 175.420 - 13 N N 115.503 - 13 N HN 7.470 - 13 N CB 41.700 - 13 N CA 51.800 - 13 N C 174.520 - 14 G N 108.403 - 14 G HN 8.690 - 14 G CA 44.500 - 15 V CB 30.900 - 15 V CA 63.600 - 15 V C 174.420 - 16 L N 131.403 - 16 L HN 9.100 - 16 L CB 44.000 - 16 L CA 56.000 - 16 L C 175.520 - 17 F N 118.503 - 17 F HN 7.840 - 17 F CB 43.700 - 17 F CA 56.300 - 17 F C 172.620 - 18 E N 128.403 - 18 E HN 7.960 - 18 E CB 32.100 - 18 E CA 55.700 - 18 E C 174.020 - 19 N N 126.103 - 19 N HN 8.650 - 19 N CB 38.400 - 19 N CA 50.900 - 20 Q CB 28.300 - 20 Q CA 58.600 - 20 Q C 175.820 - 21 L N 114.603 - 21 L HN 7.660 - 21 L CB 43.300 - 21 L CA 55.400 - 21 L C 175.920 - 22 L N 119.703 - 22 L HN 8.190 - 22 L CB 47.100 - 22 L CA 53.300 - 22 L C 174.220 - 23 Q N 123.303 - 23 Q HN 8.940 - 23 Q CB 33.500 - 23 Q CA 54.300 - 23 Q C 175.020 - 24 I N 126.803 - 24 I HN 9.700 - 24 I CB 39.200 - 24 I CA 60.300 - 24 I C 175.920 - 25 G N 117.403 - 25 G HN 9.590 - 25 G CA 43.500 - 25 G C 171.920 - 26 L N 119.603 - 26 L HN 8.960 - 26 L CB 47.900 - 26 L CA 53.700 - 26 L C 178.320 - 27 K N 123.503 - 27 K HN 8.980 - 27 K CB 36.800 - 27 K CA 56.300 - 27 K C 175.720 - 28 S N 117.203 - 28 S HN 8.360 - 28 S CA 57.400 - 28 S CB 66.700 - 28 S C 172.420 - 29 E N 119.503 - 29 E HN 8.150 - 29 E CB 32.900 - 29 E CA 54.600 - 29 E C 173.620 - 30 F N 121.603 - 30 F HN 8.780 - 30 F CB 43.900 - 30 F CA 57.100 - 30 F C 175.720 - 31 R N 122.403 - 31 R HN 9.130 - 31 R CB 32.000 - 31 R CA 56.100 - 31 R C 175.220 - 32 Q N 123.903 - 32 Q HN 9.070 - 32 Q CB 34.100 - 32 Q CA 58.100 - 32 Q C 174.120 - 33 N N 117.803 - 33 N HN 8.150 - 33 N CB 38.800 - 33 N CA 54.200 - 33 N C 172.520 - 34 L N 121.503 - 34 L HN 8.540 - 34 L CB 45.500 - 34 L CA 53.400 - 34 L C 176.920 - 35 G N 104.503 - 35 G HN 8.820 - 35 G CA 45.900 - 35 G C 172.320 - 36 R N 121.203 - 36 R HN 8.520 - 36 R CB 33.200 - 36 R CA 55.400 - 36 R C 173.420 - 37 M N 125.203 - 37 M HN 8.900 - 37 M CB 37.400 - 37 M CA 53.700 - 37 M C 172.920 - 38 F N 127.003 - 38 F HN 9.470 - 38 F CB 40.100 - 38 F CA 55.900 - 38 F C 173.720 - 39 I N 123.503 - 39 I HN 8.890 - 39 I CB 39.300 - 39 I CA 60.000 - 39 I C 174.520 - 40 F N 124.403 - 40 F HN 8.960 - 40 F CB 40.400 - 40 F CA 55.300 - 40 F C 175.520 - 41 Y N 124.303 - 41 Y HN 9.330 - 41 Y CB 38.500 - 41 Y CA 56.200 - 41 Y C 174.820 - 42 G N 111.603 - 42 G HN 9.590 - 42 G CA 44.400 - 42 G C 172.520 - 43 N N 123.103 - 43 N HN 8.240 - 43 N CB 39.300 - 43 N CA 51.800 - 44 K CB 31.400 - 44 K C 176.920 - 45 T N 113.503 - 45 T HN 8.910 - 45 T CA 60.500 - 45 T CB 67.200 - 46 S CA 57.200 - 46 S CB 63.800 - 46 S C 174.820 - 47 T N 121.903 - 47 T HN 9.020 - 47 T CA 61.400 - 47 T CB 71.200 - 47 T C 172.320 - 48 Q N 121.403 - 48 Q HN 8.310 - 48 Q CB 29.900 - 48 Q CA 56.300 - 48 Q C 176.820 - 49 F N 120.803 - 49 F HN 8.620 - 49 F CB 38.000 - 49 F CA 52.300 - 49 F C 173.220 - 50 L N 121.603 - 50 L HN 8.690 - 50 L CB 44.500 - 50 L CA 52.400 - 50 L C 177.020 - 51 N N 118.603 - 51 N HN 9.520 - 51 N CB 37.900 - 51 N CA 54.300 - 51 N C 176.020 - 52 F N 124.603 - 52 F HN 10.460 - 52 F CB 39.400 - 52 F CA 60.300 - 52 F C 175.620 - 53 T N 124.003 - 53 T HN 8.910 - 53 T CA 60.100 - 53 T CB 71.000 - 54 P CB 32.200 - 54 P CA 60.100 - 54 P C 177.520 - 55 T N 121.603 - 55 T HN 9.750 - 55 T CA 61.100 - 55 T CB 71.700 - 55 T C 172.420 - 56 L N 125.503 - 56 L HN 8.440 - 56 L CB 42.300 - 56 L CA 53.500 - 56 L C 176.320 - 57 I N 126.903 - 57 I HN 9.650 - 57 I CB 38.900 - 57 I CA 60.400 - 58 C CB 29.600 - 58 C CA 56.700 - 58 C C 173.520 - 62 L N 121.203 - 62 L HN 7.540 - 62 L CB 41.900 - 62 L CA 56.800 - 62 L C 178.220 - 64 T N 109.803 - 64 T HN 7.420 - 64 T CA 63.800 - 64 T CB 69.300 - 64 T C 175.020 - 65 N N 117.303 - 65 N HN 7.340 - 65 N CB 40.800 - 65 N CA 54.200 - 65 N C 174.120 - 66 L N 124.603 - 66 L HN 8.100 - 66 L CB 44.600 - 66 L CA 53.900 - 66 L C 173.720 - 67 N N 123.303 - 67 N HN 8.760 - 67 N CB 40.200 - 67 N CA 52.100 - 67 N C 174.520 - 68 L N 126.103 - 68 L HN 8.420 - 68 L CB 43.500 - 68 L CA 53.000 - 68 L C 175.920 - 69 Q N 121.803 - 69 Q HN 8.620 - 69 Q CB 32.000 - 69 Q CA 54.300 - 70 T CA 59.600 - 70 T CB 70.500 - 70 T C 172.020 - 73 V CB 27.700 - 73 V CA 57.800 - 73 V C 172.920 - 75 P CB 32.400 - 75 P CA 63.200 - 75 P C 176.720 - 76 T N 116.503 - 76 T HN 7.760 - 76 T CA 61.000 - 76 T CB 69.500 - 76 T C 174.520 - 77 V N 127.003 - 77 V HN 8.630 - 77 V CB 32.300 - 77 V CA 60.100 - 77 V C 176.220 - 78 D N 130.103 - 78 D HN 8.920 - 78 D CB 40.600 - 78 D CA 55.300 - 78 D C 176.020 - 79 G N 108.003 - 79 G HN 8.320 - 79 G CA 46.900 - 79 G C 176.220 - 80 G N 115.603 - 80 G HN 7.490 - 80 G CA 45.900 - 80 G C 173.420 - 81 A N 123.003 - 81 A HN 7.700 - 81 A CB 21.200 - 81 A CA 51.200 - 81 A C 175.620 - 82 Q N 116.703 - 82 Q HN 7.990 - 82 Q CB 32.300 - 82 Q CA 53.700 - 82 Q C 176.320 - 83 V N 122.603 - 83 V HN 8.840 - 83 V CB 34.700 - 83 V CA 60.200 - 83 V C 174.220 - 84 Q N 123.403 - 84 Q HN 8.560 - 84 Q CB 32.400 - 84 Q CA 53.700 - 84 Q C 174.320 - 85 Q N 127.203 - 85 Q HN 9.400 - 85 Q CB 32.900 - 85 Q CA 53.800 - 85 Q C 173.920 - 86 V N 125.603 - 86 V HN 8.540 - 86 V CB 32.900 - 86 V CA 61.100 - 86 V C 176.120 - 87 V N 131.103 - 87 V HN 9.400 - 87 V CB 33.400 - 87 V CA 60.400 - 87 V C 174.720 - 88 N N 127.003 - 88 N HN 9.260 - 88 N CB 40.000 - 88 N CA 53.300 - 88 N C 174.920 - 89 I N 123.503 - 89 I HN 8.660 - 89 I CB 42.100 - 89 I CA 60.800 - 89 I C 175.020 - 90 E N 128.403 - 90 E HN 8.790 - 90 E CB 32.700 - 90 E CA 55.100 - 90 E C 174.420 - 91 C N 127.903 - 91 C HN 9.260 - 91 C CB 24.500 - 91 C CA 58.800 - 91 C C 174.920 - 92 I N 134.703 - 92 I HN 8.860 - 92 I CB 37.500 - 92 I CA 62.400 - 92 I C 176.620 - 93 S N 114.003 - 93 S HN 8.420 - 93 S CA 55.700 - 93 S CB 63.900 - 93 S C 172.220 - 94 D N 115.303 - 94 D HN 8.530 - 94 D CB 41.300 - 94 D CA 54.900 - 94 D C 172.720 - 95 F N 111.403 - 95 F HN 5.890 - 95 F CB 41.700 - 95 F CA 57.100 - 96 T CA 62.900 - 96 T CB 70.200 - 96 T C 174.120 - 97 E N 122.103 - 97 E HN 8.010 - 97 E CB 30.900 - 97 E CA 56.200 - 97 E C 174.920 - 98 A N 122.403 - 98 A HN 8.380 - 98 A CB 19.500 - 98 A CA 48.700 - 99 P CB 32.000 - 99 P CA 61.400 - 99 P C 173.920 - 100 V N 120.703 - 100 V HN 8.400 - 100 V CB 34.800 - 100 V CA 61.400 - 100 V C 173.820 - 101 L N 129.103 - 101 L HN 9.080 - 101 L CB 44.200 - 101 L CA 52.800 - 101 L C 173.720 - 102 N N 126.703 - 102 N HN 9.120 - 102 N CB 42.300 - 102 N CA 51.500 - 102 N C 173.820 - 103 I N 125.303 - 103 I HN 9.450 - 103 I CB 40.600 - 103 I CA 59.800 - 103 I C 174.120 - 104 Q N 124.803 - 104 Q HN 7.060 - 104 Q CB 32.000 - 104 Q CA 53.500 - 104 Q C 174.720 - 105 F N 114.703 - 105 F HN 7.940 - 105 F CB 40.200 - 105 F CA 56.000 - 105 F C 172.220 - 106 R N 118.903 - 106 R HN 9.430 - 106 R CB 32.000 - 106 R CA 54.300 - 106 R C 175.920 - 107 Y N 124.003 - 107 Y HN 8.320 - 107 Y CB 41.200 - 107 Y CA 55.800 - 110 T N 113.103 - 110 T HN 7.810 - 110 T CA 60.500 - 110 T CB 71.400 - 110 T C 173.720 - 111 F N 124.003 - 111 F HN 8.840 - 111 F CB 39.700 - 111 F CA 57.900 - 111 F C 174.920 - 112 Q N 123.603 - 112 Q HN 8.490 - 112 Q CB 28.600 - 112 Q CA 52.500 - 112 Q C 174.220 - 113 N N 119.403 - 113 N HN 8.060 - 113 N CB 41.200 - 113 N CA 52.000 - 113 N C 174.120 - 114 V N 125.403 - 114 V HN 8.870 - 114 V CB 35.700 - 114 V CA 60.400 - 114 V C 174.220 - 115 S N 121.103 - 115 S HN 8.230 - 115 S CA 56.800 - 115 S CB 65.200 - 115 S C 173.220 - 116 V N 121.603 - 116 V HN 8.910 - 116 V CB 34.900 - 116 V CA 58.800 - 116 V C 173.520 - 117 K N 125.603 - 117 K HN 8.460 - 117 K CB 32.800 - 117 K CA 56.800 - 117 K C 175.920 - 118 L N 122.503 - 118 L HN 8.560 - 118 L CB 43.900 - 118 L CA 50.800 - 119 P CB 28.300 - 119 P CA 62.000 - 119 P C 173.920 - 120 I N 125.303 - 120 I HN 8.500 - 120 I CB 37.900 - 120 I CA 61.900 - 120 I C 174.520 - 121 T N 113.203 - 121 T HN 6.390 - 121 T CA 59.000 - 121 T CB 70.800 - 122 L CB 42.200 - 122 L CA 57.600 - 122 L C 175.520 - 123 N N 106.903 - 123 N HN 7.490 - 123 N CB 36.700 - 123 N CA 54.700 - 123 N C 174.820 - 124 K N 119.103 - 124 K HN 7.430 - 124 K CB 27.200 - 124 K CA 55.000 - 124 K C 176.120 - 125 F N 115.803 - 125 F HN 6.850 - 125 F CB 37.000 - 125 F CA 57.100 - 125 F C 174.820 - 126 F N 120.903 - 126 F HN 6.970 - 126 F CB 40.900 - 126 F CA 57.400 - 126 F C 177.720 - 127 Q N 123.003 - 127 Q HN 9.840 - 127 Q CB 30.800 - 127 Q CA 51.900 - 128 P CB 32.600 - 128 P CA 63.500 - 128 P C 177.420 - 129 T N 113.303 - 129 T HN 7.460 - 129 T CA 57.100 - 129 T CB 71.100 - 129 T C 173.820 - 130 E N 126.303 - 130 E HN 8.680 - 130 E CB 29.000 - 130 E CA 56.900 - 130 E C 175.820 - 131 M N 119.403 - 131 M HN 7.010 - 131 M CB 35.700 - 131 M CA 55.100 - 131 M C 173.720 - 132 A N 123.603 - 132 A HN 8.750 - 132 A CB 19.500 - 132 A CA 50.800 - 132 A C 176.020 - 133 S N 116.803 - 133 S HN 8.940 - 133 S CA 62.000 - 133 S CB 64.900 - 133 S C 176.320 - 134 Q N 118.303 - 134 Q HN 8.860 - 134 Q CB 27.200 - 134 Q CA 59.200 - 134 Q C 178.820 - 135 D N 119.303 - 135 D HN 7.060 - 135 D CB 41.100 - 135 D CA 56.600 - 135 D C 177.720 - 136 F N 121.403 - 136 F HN 8.190 - 136 F CB 38.400 - 136 F CA 62.500 - 136 F C 177.120 - 137 F N 116.303 - 137 F HN 8.420 - 137 F CB 37.900 - 137 F CA 62.200 - 137 F C 179.220 - 138 Q N 120.003 - 138 Q HN 7.900 - 138 Q CB 28.100 - 138 Q CA 58.900 - 138 Q C 178.620 - 139 R N 120.803 - 139 R HN 8.040 - 139 R CB 29.000 - 139 R CA 58.300 - 139 R C 178.220 - 140 W N 121.103 - 140 W HN 8.720 - 140 W CB 29.000 - 140 W CA 60.600 - 140 W C 178.720 - 141 K N 116.203 - 141 K HN 7.640 - 141 K CB 32.500 - 141 K CA 58.300 - 141 K C 178.920 - 142 Q N 118.303 - 142 Q HN 7.540 - 142 Q CB 28.500 - 142 Q CA 57.500 - 142 Q C 177.820 - 143 L N 123.203 - 143 L HN 6.990 - 143 L CB 40.200 - 143 L CA 52.800 - 143 L C 176.020 - 144 S N 109.703 - 144 S HN 7.050 - 144 S CA 57.900 - 144 S CB 64.100 - 144 S C 175.620 - 148 Q N 115.103 - 148 Q HN 7.840 - 148 Q CB 28.100 - 148 Q CA 56.800 - 148 Q C 176.920 - 149 E N 123.003 - 149 E HN 7.400 - 149 E CB 32.000 - 149 E CA 54.200 - 149 E C 175.220 - 150 V N 125.803 - 150 V HN 8.720 - 150 V CB 35.200 - 150 V CA 61.500 - 150 V C 173.620 - 151 Q N 126.003 - 151 Q HN 8.710 - 151 Q CB 33.900 - 151 Q CA 53.200 - 151 Q C 175.220 - 152 N N 122.303 - 152 N HN 9.300 - 152 N CB 42.600 - 152 N CA 51.900 - 152 N C 173.520 - 153 I N 127.803 - 153 I HN 8.260 - 153 I CB 39.300 - 153 I CA 60.200 - 153 I C 175.420 - 154 F N 122.903 - 154 F HN 8.460 - 154 F CB 40.900 - 154 F CA 54.700 - 154 F C 173.220 - 155 K N 121.903 - 155 K HN 8.710 - 155 K CB 32.900 - 155 K CA 55.400 - 155 K C 176.520 - 156 A N 127.103 - 156 A HN 8.330 - 156 A CB 19.300 - 156 A CA 53.100 - 156 A C 178.620 - 157 K N 127.403 - 157 K HN 10.620 - 157 K CB 32.400 - 157 K CA 57.100 - 157 K C 175.420 - 158 H N 120.003 - 158 H HN 8.280 - 158 H CB 31.200 - 158 H CA 53.100 - 160 M CB 31.100 - 160 M CA 55.900 - 160 M C 175.220 - 161 D N 125.003 - 161 D HN 7.720 - 161 D CB 43.500 - 161 D CA 53.200 - 162 T CA 67.200 - 162 T CB 69.200 - 162 T C 176.320 - 163 E N 119.903 - 163 E HN 8.270 - 163 E CB 29.000 - 163 E CA 59.400 - 163 E C 180.420 - 164 I N 122.703 - 164 I HN 8.120 - 164 I CB 36.800 - 164 I CA 63.600 - 164 I C 178.420 - 165 T N 119.103 - 165 T HN 8.310 - 165 T CA 67.300 - 165 T CB 68.300 - 165 T C 176.120 - 166 K N 119.303 - 166 K HN 7.980 - 166 K CB 32.700 - 166 K CA 60.800 - 166 K C 177.620 - 167 A N 118.703 - 167 A HN 7.360 - 167 A CB 17.500 - 167 A CA 55.000 - 167 A C 182.220 - 168 K N 121.003 - 168 K HN 8.340 - 168 K CB 32.800 - 168 K CA 59.700 - 168 K C 178.620 - 169 I N 120.603 - 169 I HN 7.850 - 169 I CB 37.200 - 169 I CA 66.100 - 169 I C 177.520 - 170 I N 119.003 - 170 I HN 7.960 - 170 I CB 38.000 - 170 I CA 63.700 - 170 I C 182.120 - 171 G N 110.403 - 171 G HN 8.630 - 171 G CA 46.400 - 171 G C 174.820 - 172 F N 121.903 - 172 F HN 8.280 - 172 F CB 38.900 - 172 F CA 59.500 - 172 F C 176.620 - 173 G N 101.003 - 173 G HN 7.220 - 173 G CA 43.900 - 173 G C 172.420 - 174 S N 109.003 - 174 S HN 6.750 - 174 S CA 56.300 - 174 S CB 64.500 - 174 S C 175.020 - 175 A N 122.303 - 175 A HN 8.340 - 175 A CB 19.400 - 175 A CA 51.700 - 175 A C 177.620 - 176 L N 124.403 - 176 L HN 8.490 - 176 L CB 43.200 - 176 L CA 53.500 - 176 L C 176.420 - 177 L N 127.403 - 177 L HN 8.690 - 177 L CB 40.300 - 177 L CA 52.900 - 177 L C 176.720 - 178 E N 125.003 - 178 E HN 8.690 - 178 E CB 31.000 - 178 E CA 56.400 - 178 E C 176.020 - 179 E N 116.703 - 179 E HN 8.940 - 179 E CB 27.100 - 179 E CA 56.700 - 179 E C 175.820 - 180 V N 118.903 - 180 V HN 7.950 - 180 V CB 32.500 - 180 V CA 64.000 - 180 V C 175.520 - 181 D N 121.903 - 181 D HN 8.120 - 181 D CB 42.600 - 181 D CA 51.200 - 182 P CB 31.800 - 182 P CA 63.600 - 182 P C 176.920 - 183 N N 120.203 - 183 N HN 8.850 - 183 N CB 38.500 - 183 N CA 49.200 - 184 P CB 31.600 - 184 P CA 63.500 - 184 P C 176.720 - 185 A N 120.003 - 185 A HN 7.780 - 185 A CB 19.000 - 185 A CA 52.000 - 186 N CB 39.100 - 186 N CA 51.200 - 186 N C 175.120 - 187 F N 116.703 - 187 F HN 8.620 - 187 F CB 41.600 - 187 F CA 55.600 - 187 F C 175.120 - 188 V N 122.903 - 188 V HN 9.020 - 188 V CB 34.300 - 188 V CA 60.300 - 188 V C 174.320 - 189 G N 110.703 - 189 G HN 8.870 - 189 G CA 43.900 - 189 G C 172.720 - 190 A N 118.603 - 190 A HN 7.770 - 190 A CB 24.700 - 190 A CA 51.500 - 190 A C 177.320 - 191 G N 110.303 - 191 G HN 9.040 - 191 G CA 46.400 - 191 G C 171.620 - 192 I N 121.903 - 192 I HN 9.280 - 192 I CB 43.000 - 192 I CA 59.200 - 192 I C 175.920 - 193 I N 128.003 - 193 I HN 9.220 - 193 I CB 37.000 - 193 I CA 58.000 - 193 I C 175.220 - 194 H N 129.303 - 194 H HN 8.450 - 194 H CB 32.200 - 194 H CA 57.100 - 194 H C 173.320 - 195 T N 109.803 - 195 T HN 7.520 - 195 T CA 58.700 - 195 T CB 71.000 - 195 T C 177.820 - 196 K N 121.303 - 196 K HN 8.190 - 196 K CB 34.800 - 196 K CA 59.800 - 196 K C 177.920 - 197 T N 104.603 - 197 T HN 7.860 - 197 T CA 62.600 - 197 T CB 70.500 - 197 T C 175.320 - 198 T N 115.203 - 198 T HN 7.440 - 198 T CA 61.300 - 198 T CB 70.300 - 199 Q CB 33.000 - 199 Q CA 55.500 - 199 Q C 177.720 - 200 I N 121.303 - 200 I HN 8.720 - 200 I CB 39.900 - 200 I CA 60.600 - 201 G CA 46.100 - 201 G C 173.320 - 202 C N 119.603 - 202 C HN 8.670 - 202 C CB 30.800 - 202 C CA 57.600 - 202 C C 172.620 - 203 L N 125.403 - 203 L HN 9.210 - 203 L CB 45.600 - 203 L CA 53.600 - 203 L C 175.520 - 204 L N 118.803 - 204 L HN 9.250 - 204 L CB 46.700 - 204 L CA 53.400 - 204 L C 174.920 - 205 R N 119.803 - 205 R HN 9.070 - 205 R CB 34.400 - 205 R CA 55.100 - 205 R C 174.220 - 206 L N 129.703 - 206 L HN 9.600 - 206 L CB 45.400 - 206 L CA 53.400 - 209 N CA 54.600 - 209 N C 176.020 - 210 L N 125.403 - 210 L HN 9.020 - 210 L CB 41.900 - 210 L CA 60.200 - 210 L C 179.620 - 213 Q N 116.003 - 213 Q HN 7.710 - 213 Q CB 25.600 - 213 Q CA 56.400 - 213 Q C 174.520 - 214 M N 114.903 - 214 M HN 7.410 - 214 M CB 37.900 - 214 M CA 52.800 - 214 M C 173.520 - 215 Y N 116.503 - 215 Y HN 8.570 - 215 Y CB 43.200 - 215 Y CA 56.400 - 215 Y C 174.520 - 216 R N 118.203 - 216 R HN 7.880 - 216 R CB 33.200 - 216 R CA 55.300 - 216 R C 174.520 - 217 L N 132.303 - 217 L HN 9.400 - 217 L CB 45.700 - 217 L CA 53.100 - 217 L C 174.320 - 218 T N 122.403 - 218 T HN 9.200 - 218 T CA 62.200 - 218 T CB 70.700 - 218 T C 172.720 - 219 L N 130.003 - 219 L HN 9.340 - 219 L CB 45.200 - 219 L CA 51.800 - 219 L C 176.420 - 220 R N 119.703 - 220 R HN 8.750 - 220 R CB 33.500 - 220 R CA 56.400 - 221 T CA 59.000 - 221 T CB 71.800 - 221 T C 173.620 - 222 S N 107.803 - 222 S HN 7.490 - 222 S CA 59.200 - 222 S CB 63.400 - 222 S C 174.220 - 223 K N 124.003 - 223 K HN 8.560 - 223 K CB 36.800 - 223 K CA 56.100 - 223 K C 174.420 - 224 D N 131.403 - 224 D HN 9.090 - 224 D CB 39.500 - 224 D CA 57.900 - 224 D C 178.320 - 225 T N 113.103 - 225 T HN 8.890 - 225 T CA 64.900 - 225 T CB 67.400 - 225 T C 178.120 - 226 V N 125.303 - 226 V HN 7.120 - 226 V CB 29.800 - 226 V CA 65.900 - 226 V C 177.420 - 227 S N 117.703 - 227 S HN 8.210 - 227 S CA 61.700 - 227 S CB 63.100 - 227 S C 175.420 - 228 Q N 118.003 - 228 Q HN 7.910 - 228 Q CB 27.500 - 228 Q CA 58.800 - 228 Q C 178.120 - 229 R N 119.903 - 229 R HN 7.850 - 229 R CB 28.000 - 229 R CA 57.100 - 229 R C 178.920 - 230 L N 115.403 - 230 L HN 8.790 - 230 L CB 43.700 - 230 L CA 57.900 - 230 L C 178.420 - 231 C N 118.503 - 231 C HN 7.820 - 231 C CB 26.400 - 231 C CA 62.600 - 231 C C 177.920 - 232 E N 122.103 - 232 E HN 8.150 - 232 E CB 29.000 - 232 E CA 59.200 - 232 E C 179.220 - 233 L N 118.303 - 233 L HN 7.890 - 233 L CB 44.100 - 233 L CA 57.200 - 233 L C 179.520 - 234 L N 119.003 - 234 L HN 8.210 - 234 L CB 41.300 - 234 L CA 56.800 - 234 L C 178.920 - 235 S N 112.803 - 235 S HN 8.000 - 235 S CA 61.800 - 235 S CB 62.800 - 235 S C 174.520 - 236 E N 116.203 - 236 E HN 6.540 - 236 E CB 29.900 - 236 E CA 56.400 - 236 E C 177.020 - 237 Q N 113.503 - 237 Q HN 7.300 - 237 Q CB 27.000 - 237 Q CA 54.500 - 237 Q C 174.220 - 238 F N 120.203 - 238 F HN 6.670 - 238 F CB 43.000 - 238 F CA 59.500 - -S2 -2 0.691018646133 E -3 0.737133859482 D -4 0.802229088516 N -5 0.863169425749 F -6 0.855085932785 A -7 0.84890558298 R -8 0.853944568467 F -9 0.884132133452 V -10 0.901486819071 C -11 0.879064004195 K -12 0.844863233023 N -13 0.831264322443 N -14 0.825946527872 G -15 0.845526897482 V -16 0.855982124631 L -17 0.876106034469 F -18 0.866501430427 E -19 0.853043930832 N -20 0.850719126941 Q -21 0.863153238737 L -22 0.882507292616 L -23 0.887685647096 Q -24 0.889577037413 I -25 0.886070013718 G -26 0.874229375476 L -27 0.858486175968 K -28 0.844495345291 S -29 0.830488637438 E -30 0.828827623603 F -31 0.8333590393 R -32 0.856094261094 Q -33 0.860572338306 N -34 0.863075906547 L -35 0.864974606162 G -36 0.881316229418 R -37 0.890585469795 M -38 0.87841524075 F -39 0.856799190283 I -40 0.84301131334 F -41 0.834524503075 Y -42 0.816972917353 G -43 0.789824254423 N -44 0.773543562324 K -45 0.782917464654 T -46 0.786000649922 S -47 0.817811179849 T -48 0.836693605939 Q -49 0.88105171568 F -50 0.876335127134 L -51 0.861785606312 N -52 0.849870729742 F -53 0.852783007118 T -54 0.86943090073 P -55 0.869512285633 T -56 0.860684895635 L -57 0.855707763974 I -58 0.854733794385 C -62 0.781307346913 L -64 0.825839184586 T -65 0.84757234889 N -66 0.8599956371 L -67 0.85187695409 N -68 0.854468189576 L -69 0.862144242138 Q -70 0.881746724871 T -73 0.91584219355 NONE -75 0.801379763028 P -76 0.774505243382 T -77 0.787237526197 V -78 0.822111952459 D -79 0.835190991764 G -80 0.841699329675 G -81 0.857358714994 A -82 0.870616465451 Q -83 0.88685324015 V -84 0.882501265239 Q -85 0.881402709555 Q -86 0.848394048164 V -87 0.837996973489 V -88 0.813146514667 N -89 0.823286067083 I -90 0.818965497369 E -91 0.833816713197 C -92 0.844245947152 I -93 0.869814332061 S -94 0.883556881183 D -95 0.86869266521 F -96 0.819287674287 T -97 0.795173803941 E -98 0.80664927215 A -99 0.853564708722 P -100 0.88753520639 V -101 0.903495997592 L -102 0.904963577005 N -103 0.905167051598 I -104 0.89635505753 Q -105 0.884168679336 F -106 0.857820493565 R -107 0.837002803803 Y -110 0.785237464788 T -111 0.780198772089 F -112 0.818062671461 Q -113 0.840616781009 N -114 0.87974977273 V -115 0.867960918782 S -116 0.869320580285 V -117 0.85046698519 K -118 0.86178166463 L -119 0.872541492094 P -120 0.88753027027 I -121 0.896743929454 T -122 0.894723806607 L -123 0.89041777742 N -124 0.879625536636 K -125 0.875632406522 F -126 0.864803896919 F -127 0.86551119041 Q -128 0.843445501277 P -129 0.850707714067 T -130 0.834893719693 E -131 0.856371011574 M -132 0.864529483293 A -133 0.898261864158 S -134 0.915074016363 Q -135 0.928416644216 D -136 0.926335278251 F -137 0.920696308382 F -138 0.907828602656 Q -139 0.897794123052 R -140 0.888976211424 W -141 0.886240675451 K -142 0.88010739308 Q -143 0.874884653931 L -144 0.856836710924 S -148 0.828246026755 Q -149 0.852966530936 E -150 0.876479306026 V -151 0.877076100606 Q -152 0.872671736564 N -153 0.847926412204 I -154 0.823938682469 F -155 0.788058735794 K -156 0.770408491737 A -157 0.769602843366 K -158 0.753179235297 H -160 0.790287847901 M -161 0.85986415075 D -162 0.899185250395 T -163 0.911508298498 E -164 0.90737705753 I -165 0.912307169667 T -166 0.913129442512 K -167 0.917482278414 A -168 0.911705144227 K -169 0.905721838744 I -170 0.883098507184 I -171 0.846223683046 G -172 0.829051584329 F -173 0.825839440348 G -174 0.826066162442 S -175 0.814160796276 A -176 0.800884549938 L -177 0.794919808438 L -178 0.759847110684 E -179 0.74253480808 E -180 0.701922554385 V -181 0.701171995419 D -182 0.665293248617 P -183 0.67291458009 N -184 0.665243762679 P -185 0.713190663164 A -186 0.767487821041 N -187 0.840087641633 F -188 0.876782313728 V -189 0.885289114716 G -190 0.890961228333 A -191 0.896196211 G -192 0.899956809682 I -193 0.902408141082 I -194 0.899832173633 H -195 0.891717283147 T -196 0.853465095766 K -197 0.817887339399 T -198 0.79566151537 T -199 0.796976452738 Q -200 0.796928990061 I -201 0.809205563887 G -202 0.838381828578 C -203 0.878386521996 L -204 0.903678060613 L -205 0.907417849571 R -206 0.904606061912 L -209 0.87375499597 N -210 0.890582431509 L -213 0.896983790051 Q -214 0.905498790018 M -215 0.906613956452 Y -216 0.905845626467 R -217 0.908998775315 L -218 0.895064720321 T -219 0.889610071094 L -220 0.862034586436 R -221 0.85778935956 T -222 0.860529441646 S -223 0.88900246907 K -224 0.914569289898 D -225 0.917966729317 T -226 0.909357142046 V -227 0.893893604907 S -228 0.889039871204 Q -229 0.892410151574 R -230 0.902897968005 L -231 0.912137526579 C -232 0.903090040927 E -233 0.882424080929 L -234 0.856107952562 L -235 0.831651130204 S -236 0.811307890432 E -237 0.793213070098 Q -238 0.786909101184 F - -pH -7.30 diff --git a/train_model/shifts/6043.tab b/train_model/shifts/6043.tab deleted file mode 100644 index 542243f..0000000 --- a/train_model/shifts/6043.tab +++ /dev/null @@ -1,875 +0,0 @@ -REMARK 53 E N 123.130 34.610 18.866 -REMARK 53 E HN 8.548 34.610 18.866 -REMARK 53 E CA 58.377 34.610 18.866 -REMARK 53 E HA 4.016 34.610 18.866 -REMARK 53 E C 177.477 34.610 18.866 -REMARK 53 E CB 29.417 34.610 18.866 -REMARK 53 E CG 36.277 34.610 18.866 -REMARK 54 G N 112.950 32.623 18.866 -REMARK 54 G HN 8.615 32.623 18.866 -REMARK 54 G CA 45.097 32.623 18.866 -REMARK 54 G HA2 4.221 32.623 18.866 -REMARK 54 G HA3 3.671 32.623 18.866 -REMARK 54 G C 174.387 32.623 18.866 -REMARK 121 I N 118.910 33.163 18.866 -REMARK 121 I HN 8.262 33.163 18.866 -REMARK 121 I CA 64.737 33.163 18.866 -REMARK 121 I HA 3.641 33.163 18.866 -REMARK 121 I C 178.077 33.163 18.866 -REMARK 121 I CB 37.887 33.163 18.866 -REMARK 122 A N 121.660 47.857 18.866 -REMARK 122 A HN 7.697 47.857 18.866 -REMARK 122 A CA 54.417 47.857 18.866 -REMARK 122 A HA 4.161 47.857 18.866 -REMARK 122 A C 179.157 47.857 18.866 -REMARK 122 A CB 18.447 47.857 18.866 -REMARK 123 S N 112.120 71.740 18.866 -REMARK 123 S HN 7.668 71.740 18.866 -REMARK 123 S CA 59.287 71.740 18.866 -REMARK 123 S HA 4.399 71.740 18.866 -REMARK 123 S C 173.877 71.740 18.866 -REMARK 123 S CB 63.927 71.740 18.866 -REMARK 124 A N 125.340 77.807 18.866 -REMARK 124 A HN 7.252 77.807 18.866 -REMARK 124 A CA 52.597 77.807 18.866 -REMARK 124 A HA 4.015 77.807 18.866 -REMARK 124 A C 176.377 77.807 18.866 -REMARK 124 A CB 18.577 77.807 18.866 -REMARK 125 K N 125.290 87.840 18.866 -REMARK 125 K HN 7.365 87.840 18.866 -REMARK 125 K CA 57.727 87.840 18.866 -REMARK 125 K HA 4.114 87.840 18.866 -REMARK 125 K C 181.197 87.840 18.866 -REMARK 125 K CB 33.867 87.840 18.866 -REMARK 125 K CG 24.703 87.840 18.866 - -DATA SEQUENCE ASENIEVHML NKGAEGAMVF EPAYIKANPG DTVTFIPVDK GHNVESIKDM -DATA SEQUENCE IPEGAEKFKS KINENYVLTV TQPGAYLVKC TPHYAMGMIA LIAVGDSPAN -DATA SEQUENCE LDQIVSAKKP KIVQERLEKV IASAK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 S N 111.960 - 2 S HN 7.659 - 2 S CA 58.777 - 2 S HA 4.407 - 2 S C 173.737 - 2 S CB 63.817 - 3 E N 125.960 - 3 E HN 8.716 - 3 E CA 55.207 - 3 E HA 4.497 - 3 E C 174.097 - 3 E CB 32.267 - 3 E CG 36.265 - 4 N N 118.260 - 4 N HN 8.248 - 4 N CA 51.737 - 4 N HA 5.537 - 4 N C 174.177 - 4 N CB 41.127 - 5 I N 129.110 - 5 I HN 8.795 - 5 I CA 61.037 - 5 I HA 4.118 - 5 I C 174.197 - 5 I CB 40.397 - 6 E N 127.190 - 6 E HN 8.306 - 6 E CA 55.947 - 6 E HA 4.675 - 6 E C 175.027 - 6 E CB 31.627 - 6 E CG 37.423 - 7 V N 126.570 - 7 V HN 9.082 - 7 V CA 60.917 - 7 V HA 4.321 - 7 V C 174.507 - 7 V CB 34.607 - 8 H N 124.880 - 8 H HN 8.966 - 8 H CA 53.317 - 8 H HA 5.654 - 8 H C 174.497 - 8 H CB 32.047 - 9 M N 121.330 - 9 M HN 8.327 - 9 M CA 57.067 - 9 M HA 4.402 - 9 M C 174.117 - 9 M CB 35.017 - 9 M CG 33.824 - 10 L N 122.020 - 10 L HN 8.120 - 10 L CA 53.257 - 10 L HA 4.780 - 10 L C 175.567 - 10 L CB 46.957 - 10 L CG 26.685 - 11 N N 119.880 - 11 N HN 10.429 - 11 N CA 54.277 - 11 N HA 4.927 - 11 N C 178.477 - 11 N CB 36.867 - 12 K N 121.770 - 12 K HN 8.111 - 12 K CA 56.187 - 12 K HA 4.727 - 12 K C 173.877 - 12 K CB 34.767 - 12 K CG 24.574 - 13 G N 112.290 - 13 G HN 8.475 - 13 G CA 44.137 - 13 G HA2 3.818 - 13 G C 174.307 - 14 A N 126.400 - 14 A HN 9.055 - 14 A CA 55.507 - 14 A HA 4.057 - 14 A C 180.437 - 14 A CB 18.517 - 15 E N 113.170 - 15 E HN 9.041 - 15 E CA 56.007 - 15 E HA 4.373 - 15 E C 175.917 - 15 E CB 29.677 - 16 G N 106.970 - 16 G HN 7.448 - 16 G CA 44.417 - 16 G HA2 4.322 - 16 G HA3 3.664 - 16 G C 173.967 - 17 A N 123.130 - 17 A HN 8.149 - 17 A CA 51.267 - 17 A HA 4.830 - 17 A C 178.207 - 17 A CB 20.527 - 18 M N 117.870 - 18 M HN 8.325 - 18 M CA 56.307 - 18 M HA 4.061 - 18 M C 172.727 - 18 M CB 27.207 - 18 M CG 33.977 - 19 V N 110.570 - 19 V HN 7.897 - 19 V CA 58.317 - 19 V HA 4.975 - 19 V C 175.747 - 19 V CB 35.177 - 20 F N 120.170 - 20 F HN 8.327 - 20 F CA 57.347 - 20 F HA 4.940 - 20 F C 175.917 - 20 F CB 41.037 - 21 E N 120.780 - 21 E HN 9.051 - 21 E CA 53.157 - 21 E HA 4.777 - 21 E C 174.417 - 21 E CB 34.317 - 21 E CG 37.206 - 22 P CA 63.757 - 22 P HA 4.843 - 22 P C 173.237 - 22 P CB 34.777 - 22 P CG 24.743 - 23 A N 116.200 - 23 A HN 7.934 - 23 A CA 51.937 - 23 A HA 4.497 - 23 A C 175.427 - 23 A CB 20.327 - 24 Y N 118.020 - 24 Y HN 7.341 - 24 Y CA 56.307 - 24 Y HA 5.210 - 24 Y C 174.547 - 24 Y CB 39.587 - 25 I N 129.680 - 25 I HN 8.758 - 25 I CA 60.637 - 25 I HA 3.946 - 25 I C 172.887 - 25 I CB 40.457 - 26 K N 127.720 - 26 K HN 8.048 - 26 K CA 55.157 - 26 K HA 4.857 - 26 K C 174.597 - 26 K CB 33.147 - 26 K CG 25.014 - 27 A N 127.010 - 27 A HN 8.494 - 27 A CA 50.077 - 27 A HA 4.690 - 27 A C 174.827 - 27 A CB 23.067 - 28 N N 120.120 - 28 N HN 9.316 - 28 N CA 50.837 - 28 N HA 5.116 - 28 N C 172.387 - 28 N CB 39.537 - 29 P CA 64.197 - 29 P HA 4.106 - 29 P C 177.547 - 29 P CB 31.567 - 29 P CG 26.481 - 30 G N 115.440 - 30 G HN 9.401 - 30 G CA 44.847 - 30 G HA2 4.382 - 30 G HA3 3.404 - 30 G C 174.397 - 31 D N 122.850 - 31 D HN 7.976 - 31 D CA 55.297 - 31 D HA 4.929 - 31 D C 174.687 - 31 D CB 41.977 - 32 T N 106.950 - 32 T HN 8.500 - 32 T CA 59.017 - 32 T HA 5.260 - 32 T C 173.407 - 32 T CB 71.597 - 33 V N 123.120 - 33 V HN 9.094 - 33 V CA 60.317 - 33 V HA 4.551 - 33 V C 175.127 - 33 V CB 33.497 - 34 T N 123.850 - 34 T HN 8.881 - 34 T CA 61.977 - 34 T HA 4.881 - 34 T C 172.637 - 34 T CB 69.857 - 35 F N 127.030 - 35 F HN 9.640 - 35 F CA 57.317 - 35 F HA 4.950 - 35 F C 175.107 - 35 F CB 40.157 - 36 I N 122.720 - 36 I HN 9.140 - 36 I CA 57.867 - 36 I HA 4.761 - 36 I C 175.017 - 36 I CB 41.237 - 37 P CA 61.907 - 37 P HA 4.943 - 37 P C 174.747 - 37 P CB 29.677 - 37 P CG 27.238 - 38 V N 114.760 - 38 V HN 8.246 - 38 V CA 65.787 - 38 V HA 3.637 - 38 V C 177.227 - 38 V CB 32.257 - 39 D N 115.910 - 39 D HN 7.118 - 39 D CA 52.707 - 39 D HA 5.065 - 39 D C 174.817 - 39 D CB 44.047 - 40 K N 117.000 - 40 K HN 8.029 - 40 K CA 55.857 - 40 K HA 4.337 - 40 K C 177.937 - 40 K CB 33.057 - 41 G N 107.780 - 41 G HN 9.804 - 41 G CA 44.717 - 41 G HA2 3.934 - 41 G HA3 3.326 - 41 G C 172.367 - 42 H N 116.410 - 42 H HN 7.074 - 42 H CA 54.367 - 42 H HA 5.957 - 42 H C 174.797 - 42 H CB 36.437 - 43 N N 125.630 - 43 N HN 9.468 - 43 N CA 52.147 - 43 N HA 4.825 - 43 N C 170.077 - 43 N CB 40.707 - 44 V N 111.860 - 44 V HN 7.664 - 44 V CA 59.887 - 44 V HA 5.030 - 44 V C 173.237 - 44 V CB 34.447 - 45 E N 125.980 - 45 E HN 9.168 - 45 E CA 54.337 - 45 E HA 4.530 - 45 E C 175.047 - 45 E CB 33.067 - 45 E CG 35.424 - 46 S N 119.400 - 46 S HN 7.909 - 46 S CA 57.807 - 46 S HA 3.804 - 46 S C 173.847 - 46 S CB 63.397 - 47 I N 123.660 - 47 I HN 7.683 - 47 I CA 62.167 - 47 I HA 3.806 - 47 I C 176.697 - 47 I CB 38.137 - 49 D CA 56.787 - 49 D HA 4.472 - 49 D C 176.047 - 49 D CB 39.507 - 50 M N 119.070 - 50 M HN 8.093 - 50 M CA 54.437 - 50 M HA 4.636 - 50 M C 172.817 - 50 M CB 33.167 - 50 M CG 33.937 - 51 I N 108.620 - 51 I HN 6.833 - 51 I CA 58.207 - 51 I HA 4.849 - 51 I CB 38.807 - 52 P CA 62.977 - 52 P HA 4.203 - 52 P C 176.297 - 52 P CB 32.417 - 52 P CG 29.192 - 55 A N 122.900 - 55 A HN 7.772 - 55 A CA 51.247 - 55 A HA 4.552 - 55 A C 176.407 - 55 A CB 20.217 - 56 E N 121.630 - 56 E HN 8.386 - 56 E CA 55.767 - 56 E HA 4.414 - 56 E C 175.967 - 56 E CB 31.437 - 56 E CG 36.396 - 57 K N 122.120 - 57 K HN 8.050 - 57 K CA 56.107 - 57 K HA 4.168 - 57 K C 175.517 - 57 K CB 32.827 - 57 K CG 24.346 - 58 F N 115.650 - 58 F HN 7.802 - 58 F CA 55.667 - 58 F HA 4.974 - 58 F C 173.677 - 58 F CB 41.817 - 59 K N 120.550 - 59 K HN 8.131 - 59 K CA 56.297 - 59 K HA 4.717 - 59 K C 174.327 - 59 K CB 35.677 - 60 S N 124.610 - 60 S HN 9.422 - 60 S CA 57.007 - 60 S HA 4.530 - 60 S C 174.727 - 60 S CB 65.767 - 61 K N 120.590 - 61 K HN 8.821 - 61 K CA 55.737 - 61 K HA 4.390 - 61 K C 177.517 - 61 K CB 33.387 - 62 I N 124.430 - 62 I HN 8.329 - 62 I CA 62.477 - 62 I HA 3.924 - 62 I C 176.617 - 62 I CB 37.807 - 63 N N 116.010 - 63 N HN 8.492 - 63 N CA 56.317 - 63 N HA 4.417 - 63 N C 174.017 - 63 N CB 36.917 - 64 E N 120.190 - 64 E HN 7.683 - 64 E CA 55.757 - 64 E HA 4.619 - 64 E C 175.997 - 64 E CB 32.067 - 64 E CG 36.391 - 65 N N 123.210 - 65 N HN 8.650 - 65 N CA 53.347 - 65 N HA 5.278 - 65 N C 175.147 - 65 N CB 38.247 - 66 Y N 125.010 - 66 Y HN 8.779 - 66 Y CA 58.567 - 66 Y HA 4.785 - 66 Y C 173.057 - 66 Y CB 43.057 - 67 V N 128.110 - 67 V HN 7.660 - 67 V CA 61.517 - 67 V HA 4.442 - 67 V C 173.767 - 67 V CB 32.467 - 68 L N 111.680 - 68 L HN 9.163 - 68 L CA 52.997 - 68 L HA 4.284 - 68 L C 175.527 - 68 L CB 45.537 - 68 L CG 26.368 - 69 T N 123.900 - 69 T HN 8.383 - 69 T CA 62.417 - 69 T HA 4.587 - 69 T C 174.627 - 69 T CB 68.657 - 70 V N 121.370 - 70 V HN 8.150 - 70 V CA 59.707 - 70 V HA 4.318 - 70 V C 175.747 - 70 V CB 32.397 - 71 T N 116.790 - 71 T HN 8.650 - 71 T CA 63.147 - 71 T HA 4.222 - 71 T C 174.167 - 71 T CB 70.057 - 72 Q N 121.060 - 72 Q HN 7.822 - 72 Q CA 52.987 - 72 Q HA 4.790 - 72 Q C 174.587 - 72 Q CB 28.777 - 72 Q CG 32.686 - 73 P CA 62.797 - 73 P HA 4.299 - 73 P C 174.997 - 73 P CB 32.747 - 73 P CG 27.616 - 74 G N 107.370 - 74 G HN 8.821 - 74 G CA 43.867 - 74 G HA2 4.597 - 74 G HA3 3.596 - 74 G C 175.027 - 75 A N 123.720 - 75 A HN 9.836 - 75 A CA 49.917 - 75 A HA 5.777 - 75 A C 175.747 - 75 A CB 21.077 - 76 Y N 119.590 - 76 Y HN 9.507 - 76 Y CA 55.787 - 76 Y HA 5.228 - 76 Y C 174.017 - 76 Y CB 40.427 - 77 L N 126.580 - 77 L HN 8.819 - 77 L CA 53.957 - 77 L HA 5.328 - 77 L C 174.487 - 77 L CB 44.117 - 77 L CG 27.967 - 78 V N 119.160 - 78 V HN 8.696 - 78 V CA 57.817 - 78 V HA 4.845 - 78 V C 173.267 - 78 V CB 33.847 - 79 K N 115.260 - 79 K HN 8.906 - 79 K CA 52.987 - 79 K HA 5.723 - 79 K C 173.857 - 79 K CB 37.877 - 80 C N 124.240 - 80 C HN 7.389 - 80 C CA 58.517 - 80 C HA 5.060 - 80 C C 178.107 - 80 C CB 32.877 - 81 T N 125.960 - 81 T HN 9.582 - 81 T CA 64.827 - 81 T HA 4.316 - 81 T C 175.837 - 81 T CB 70.477 - 82 P CA 65.447 - 82 P C 179.537 - 83 H N 116.830 - 83 H HN 8.230 - 83 H CA 56.877 - 83 H HA 5.148 - 83 H C 177.127 - 83 H CB 32.627 - 84 Y N 128.660 - 84 Y HN 8.199 - 84 Y CA 60.857 - 84 Y HA 4.398 - 84 Y C 177.707 - 84 Y CB 39.067 - 85 A N 116.250 - 85 A HN 8.504 - 85 A CA 53.717 - 85 A HA 3.792 - 85 A C 177.977 - 85 A CB 17.917 - 86 M N 114.100 - 86 M HN 7.642 - 86 M CA 55.427 - 86 M HA 4.482 - 86 M C 175.617 - 86 M CB 33.227 - 86 M CG 33.162 - 87 G N 105.970 - 87 G HN 8.364 - 87 G CA 45.477 - 87 G HA2 4.214 - 87 G HA3 3.277 - 87 G C 173.187 - 88 M N 122.540 - 88 M HN 7.344 - 88 M CA 58.787 - 88 M HA 3.983 - 88 M C 173.117 - 88 M CB 31.397 - 89 I N 120.040 - 89 I HN 7.552 - 89 I CA 58.737 - 89 I HA 5.653 - 89 I C 174.457 - 89 I CB 45.157 - 90 A N 120.450 - 90 A HN 8.363 - 90 A CA 50.997 - 90 A HA 4.769 - 90 A C 173.697 - 90 A CB 21.217 - 91 L N 122.330 - 91 L HN 8.907 - 91 L CA 52.827 - 91 L HA 5.358 - 91 L C 174.217 - 91 L CB 46.487 - 91 L CG 27.721 - 92 I N 125.120 - 92 I HN 9.336 - 92 I CA 59.457 - 92 I HA 4.791 - 92 I C 174.707 - 92 I CB 39.247 - 93 A N 115.260 - 93 A HN 9.275 - 93 A CA 50.907 - 93 A HA 4.766 - 93 A C 174.947 - 93 A CB 20.407 - 94 V N 125.230 - 94 V HN 8.966 - 94 V CA 61.117 - 94 V HA 4.631 - 94 V C 177.617 - 94 V CB 31.087 - 95 G N 115.580 - 95 G HN 8.496 - 95 G CA 43.757 - 95 G HA2 4.367 - 95 G HA3 4.022 - 95 G C 172.437 - 96 D N 117.610 - 96 D HN 8.204 - 96 D CA 54.937 - 96 D HA 4.547 - 96 D C 177.027 - 96 D CB 42.217 - 97 S N 113.940 - 97 S HN 8.691 - 97 S CA 56.767 - 97 S HA 4.250 - 97 S CB 63.007 - 98 P CA 62.987 - 98 P HA 4.439 - 98 P C 179.817 - 98 P CB 31.927 - 98 P CG 27.968 - 99 A N 128.290 - 99 A HN 9.106 - 99 A CA 55.017 - 99 A HA 4.620 - 99 A C 178.037 - 99 A CB 18.847 - 100 N N 112.390 - 100 N HN 8.663 - 100 N CA 52.977 - 100 N HA 5.005 - 100 N C 175.367 - 100 N CB 36.807 - 101 L N 122.290 - 101 L HN 7.254 - 101 L CA 58.797 - 101 L HA 3.840 - 101 L C 177.537 - 101 L CB 42.357 - 101 L CG 26.925 - 102 D N 117.910 - 102 D HN 8.595 - 102 D CA 57.767 - 102 D HA 4.266 - 102 D C 178.957 - 102 D CB 39.937 - 103 Q N 120.480 - 103 Q HN 7.737 - 103 Q CA 58.857 - 103 Q HA 3.984 - 103 Q C 178.357 - 103 Q CB 28.137 - 103 Q CG 33.924 - 104 I N 119.860 - 104 I HN 7.535 - 104 I CA 64.807 - 104 I HA 3.774 - 104 I C 178.907 - 104 I CB 38.297 - 105 V N 121.150 - 105 V HN 8.547 - 105 V CA 67.937 - 105 V HA 3.360 - 105 V C 177.517 - 105 V CB 31.677 - 106 S N 112.030 - 106 S HN 7.923 - 106 S CA 60.017 - 106 S HA 4.253 - 106 S C 174.787 - 106 S CB 63.997 - 107 A N 124.210 - 107 A HN 7.124 - 107 A CA 52.557 - 107 A HA 4.166 - 107 A C 178.677 - 107 A CB 19.277 - 108 K N 125.350 - 108 K HN 8.720 - 108 K CA 58.167 - 108 K HA 4.210 - 108 K C 175.957 - 108 K CB 31.947 - 109 K N 123.260 - 109 K HN 8.129 - 109 K CA 54.417 - 109 K HA 4.889 - 109 K C 172.387 - 109 K CB 31.817 - 109 K CG 21.045 - 111 K N 126.560 - 111 K HN 8.697 - 111 K CA 60.507 - 111 K HA 4.037 - 111 K C 178.357 - 111 K CB 32.537 - 111 K CG 24.726 - 112 I N 116.820 - 112 I HN 8.550 - 112 I CA 63.537 - 112 I HA 4.070 - 112 I C 177.277 - 112 I CB 37.887 - 113 V N 120.570 - 113 V HN 6.578 - 113 V CA 66.247 - 113 V HA 3.426 - 113 V C 176.637 - 113 V CB 31.497 - 114 Q N 120.900 - 114 Q HN 8.229 - 114 Q CA 58.927 - 114 Q HA 3.882 - 114 Q C 178.087 - 114 Q CB 27.487 - 114 Q CG 31.465 - 115 E N 117.570 - 115 E HN 8.523 - 115 E CA 59.557 - 115 E HA 4.031 - 115 E C 180.037 - 115 E CB 29.737 - 115 E CG 36.916 - 116 R N 119.590 - 116 R HN 7.698 - 116 R CA 59.607 - 116 R HA 4.151 - 116 R C 178.527 - 116 R CB 29.697 - 116 R CG 28.061 - 117 L N 120.980 - 117 L HN 8.846 - 117 L CA 57.917 - 117 L HA 3.947 - 117 L C 177.877 - 117 L CB 41.997 - 117 L CG 27.411 - 118 E N 117.240 - 118 E HN 8.599 - 118 E CA 60.157 - 118 E HA 3.853 - 118 E C 179.697 - 118 E CB 29.247 - 118 E CG 37.433 - 119 K N 120.050 - 119 K HN 7.568 - 119 K CA 59.467 - 119 K HA 4.160 - 119 K C 179.407 - 119 K CB 32.477 - 119 K CG 25.411 - 120 V N 120.790 - 120 V HN 8.400 - 120 V CA 66.107 - 120 V HA 3.828 - 120 V C 179.247 - 120 V CB 31.977 - -S2 -2 0.751625921688 S -3 0.777126389511 E -4 0.81559424106 N -5 0.8221148891 I -6 0.825538804708 E -7 0.837181925546 V -8 0.851231306003 H -9 0.851844569719 M -10 0.855291547057 L -11 0.844776612979 N -12 0.839821740623 K -13 0.809608350087 G -14 0.799410698634 A -15 0.765566562486 E -16 0.775881037835 G -17 0.802437795322 A -18 0.854086010704 M -19 0.872761403521 V -20 0.852852478585 F -21 0.845913599628 E -22 0.851180559844 P -23 0.867021641438 A -24 0.872596475256 Y -25 0.868704458614 I -26 0.855388575569 K -27 0.83163059855 A -28 0.804135538644 N -29 0.797909295585 P -30 0.820086721902 G -31 0.852779293527 D -32 0.878827735318 T -33 0.870331842957 V -34 0.860027530801 T -35 0.849514138821 F -36 0.859198736756 I -37 0.866363132892 P -38 0.855863536053 V -39 0.830334656103 D -40 0.821267330731 K -41 0.838934677877 G -42 0.878715682027 H -43 0.899724347077 N -44 0.900975872211 V -45 0.852612040627 E -46 0.817074505884 S -47 0.793885876539 I -49 0.841386865304 D -50 0.864105840201 M -51 0.874285864003 I -52 0.851260474762 P -55 0.700970707712 A -56 0.682964966814 E -57 0.714646860266 K -58 0.798097640237 F -59 0.825387830114 K -60 0.803430679933 S -61 0.785235007048 K -62 0.781721012077 I -63 0.800284058864 N -64 0.794071984943 E -65 0.808586281517 N -66 0.830493978418 Y -67 0.860815700644 V -68 0.863289645205 L -69 0.815136968901 T -70 0.774801808924 V -71 0.742781414591 T -72 0.76140779119 Q -73 0.804377086007 P -74 0.860306666929 G -75 0.902866413499 A -76 0.916786202946 Y -77 0.929624121564 L -78 0.933551495212 V -79 0.93916278438 K -80 0.931045726612 C -81 0.923937693235 T -82 0.906688759376 P -83 0.890056820556 H -84 0.856097278601 Y -85 0.818084567176 A -86 0.807793567321 M -87 0.83262193851 G -88 0.884563911367 M -89 0.919589021117 I -90 0.927130227845 A -91 0.92517681626 L -92 0.913347098582 I -93 0.899321157465 A -94 0.874230527247 V -95 0.850319753911 G -96 0.831453806231 D -97 0.818665703296 S -98 0.804416453356 P -99 0.801486899148 A -100 0.820952732638 N -101 0.857380690648 L -102 0.890123283438 D -103 0.901617026461 Q -104 0.901164285235 I -105 0.883697084576 V -106 0.829478537857 S -107 0.782861108449 A -108 0.766683542861 K -109 0.797013900403 K -111 0.860858535204 K -112 0.871335464733 I -113 0.88853892613 V -114 0.894394720549 Q -115 0.895409027534 E -116 0.890342348494 R -117 0.888909100592 L -118 0.89592660805 E -119 0.894890735019 K -120 0.895965651896 V - -pH -7.00 diff --git a/train_model/shifts/6057.tab b/train_model/shifts/6057.tab deleted file mode 100644 index b4bb7ee..0000000 --- a/train_model/shifts/6057.tab +++ /dev/null @@ -1,955 +0,0 @@ - -DATA SEQUENCE GAMDITGPII LQTYRAIADY EKTSGSEMAL STGDVVEVVE KSESGWWFCQ -DATA SEQUENCE MKAKRGWIPA SFLEPLDSPD ETEDPEPNYA GEPYVAIKAY TAVEGDEVSL -DATA SEQUENCE LEGEAVEVIH KLLDGWWVIR KDDVTGYFPS MYLQKSGQDV SQAQRQIKRG -DATA SEQUENCE APPRRSSIRN AHSIHQRSRK RLSQDAYRRN SVRFLQQRRR QAR - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 11 L C 177.200 - 11 L HN 8.370 - 11 L CA 54.502 - 11 L CB 41.602 - 11 L N 127.700 - 12 Q C 175.900 - 12 Q HN 8.850 - 12 Q CA 56.502 - 12 Q CB 30.502 - 12 Q N 122.500 - 13 T C 173.900 - 13 T HN 8.290 - 13 T CA 60.502 - 13 T CB 70.502 - 13 T N 114.100 - 14 Y C 173.400 - 14 Y HN 9.210 - 14 Y CA 56.402 - 14 Y CB 44.002 - 14 Y N 127.100 - 15 R C 175.400 - 15 R HN 9.540 - 15 R CA 53.302 - 15 R CB 34.002 - 15 R N 118.600 - 16 A C 179.400 - 16 A HN 9.090 - 16 A CA 51.402 - 16 A CB 20.102 - 16 A N 126.700 - 17 I C 174.400 - 17 I HN 8.670 - 17 I CA 61.202 - 17 I CB 38.102 - 17 I N 117.100 - 18 A C 174.500 - 18 A HN 7.710 - 18 A CA 51.102 - 18 A CB 22.002 - 18 A N 121.100 - 19 D C 174.800 - 19 D HN 7.870 - 19 D CA 53.202 - 19 D CB 38.602 - 19 D N 114.000 - 20 Y C 174.300 - 20 Y HN 8.930 - 20 Y CA 58.002 - 20 Y CB 41.402 - 20 Y N 124.500 - 29 A C 177.400 - 29 A HN 7.990 - 29 A CA 51.502 - 29 A CB 20.302 - 29 A N 124.400 - 30 L C 177.100 - 30 L HN 8.730 - 30 L CA 54.002 - 30 L CB 46.402 - 30 L N 118.200 - 31 S C 173.300 - 31 S HN 9.090 - 31 S CA 56.902 - 31 S CB 65.302 - 31 S N 120.800 - 32 T C 175.700 - 32 T HN 8.080 - 32 T CA 65.502 - 32 T CB 68.502 - 32 T N 119.000 - 33 G C 174.600 - 33 G HN 9.400 - 33 G CA 45.202 - 33 G N 117.000 - 34 D C 175.100 - 34 D HN 8.500 - 34 D CA 56.302 - 34 D CB 41.902 - 34 D N 123.800 - 35 V C 176.300 - 35 V HN 8.030 - 35 V CA 61.702 - 35 V CB 32.702 - 35 V N 120.400 - 36 V C 174.600 - 36 V HN 9.140 - 36 V CA 58.502 - 36 V CB 34.502 - 36 V N 119.800 - 37 E C 176.800 - 37 E HN 8.810 - 37 E CA 54.702 - 37 E CB 31.602 - 37 E N 120.000 - 38 V C 174.400 - 38 V HN 8.850 - 38 V CA 63.202 - 38 V CB 31.602 - 38 V N 125.200 - 39 V C 176.700 - 39 V HN 8.690 - 39 V CA 64.202 - 39 V CB 32.102 - 39 V N 129.600 - 40 E C 175.000 - 40 E HN 7.910 - 40 E CA 56.102 - 40 E CB 33.402 - 40 E N 118.100 - 41 K C 175.200 - 41 K HN 8.480 - 41 K CA 54.802 - 41 K CB 32.802 - 41 K N 127.600 - 42 S C 176.300 - 42 S HN 6.490 - 42 S CA 57.702 - 42 S CB 64.602 - 42 S N 114.000 - 43 E C 176.000 - 43 E HN 9.200 - 43 E CA 58.102 - 43 E CB 28.902 - 43 E N 126.900 - 44 S C 175.200 - 44 S HN 8.250 - 44 S CA 60.202 - 44 S CB 65.302 - 44 S N 116.500 - 45 G C 172.400 - 45 G HN 8.220 - 45 G CA 45.702 - 45 G N 109.000 - 46 W C 174.400 - 46 W HN 8.100 - 46 W CA 56.502 - 46 W CB 30.002 - 46 W N 122.700 - 47 W C 175.100 - 47 W HN 9.630 - 47 W CA 53.902 - 47 W CB 32.002 - 47 W N 124.800 - 48 F C 175.300 - 48 F HN 8.790 - 48 F CA 57.502 - 48 F CB 39.002 - 48 F N 127.500 - 49 C C 170.700 - 49 C HN 8.320 - 49 C CA 57.902 - 49 C CB 33.402 - 49 C N 125.400 - 50 Q C 173.800 - 50 Q HN 9.160 - 50 Q CA 53.902 - 50 Q CB 32.902 - 50 Q N 117.100 - 51 M C 174.900 - 51 M HN 8.830 - 51 M CA 55.902 - 51 M CB 35.102 - 51 M N 123.900 - 52 K C 175.800 - 52 K HN 9.330 - 52 K CA 58.902 - 52 K CB 29.702 - 52 K N 125.600 - 53 A C 177.100 - 53 A HN 8.240 - 53 A CA 53.202 - 53 A CB 18.602 - 53 A N 121.800 - 54 K C 174.700 - 54 K HN 7.880 - 54 K CA 55.702 - 54 K CB 34.502 - 54 K N 120.200 - 55 R C 175.900 - 55 R HN 8.140 - 55 R CA 55.002 - 55 R CB 33.502 - 55 R N 119.000 - 56 G C 170.500 - 56 G HN 7.890 - 56 G CA 45.502 - 56 G N 106.700 - 57 W C 176.300 - 57 W HN 8.660 - 57 W CA 57.802 - 57 W CB 31.102 - 57 W N 121.800 - 58 I CA 57.102 - 58 I HN 9.500 - 58 I CB 42.402 - 58 I N 120.100 - 59 P C 177.000 - 59 P CA 61.802 - 59 P CB 30.602 - 60 A C 179.300 - 60 A HN 8.050 - 60 A CA 54.602 - 60 A CB 16.602 - 60 A N 128.800 - 61 S C 175.200 - 61 S HN 8.230 - 61 S CA 59.702 - 61 S CB 63.102 - 61 S N 111.100 - 62 F C 174.100 - 62 F HN 7.460 - 62 F CA 60.402 - 62 F CB 39.102 - 62 F N 119.700 - 63 L C 176.900 - 63 L HN 7.640 - 63 L CA 53.102 - 63 L CB 46.202 - 63 L N 119.100 - 64 E CA 52.402 - 64 E HN 9.490 - 64 E CB 31.202 - 64 E N 119.100 - 65 P C 176.500 - 65 P CA 61.802 - 65 P CB 31.002 - 66 L C 178.600 - 66 L HN 7.960 - 66 L CA 56.802 - 66 L CB 41.602 - 66 L N 118.600 - 67 D C 175.900 - 67 D HN 8.470 - 67 D CA 55.502 - 67 D CB 41.102 - 67 D N 115.700 - 68 S CA 55.302 - 68 S HN 7.390 - 68 S CB 65.202 - 68 S N 116.800 - 69 P C 176.400 - 69 P CA 63.602 - 69 P CB 31.802 - 70 D C 174.400 - 70 D HN 7.590 - 70 D CA 54.902 - 70 D CB 42.102 - 70 D N 119.400 - 71 E C 177.500 - 71 E HN 8.190 - 71 E CA 55.302 - 71 E CB 29.202 - 71 E N 122.700 - 72 T C 176.700 - 72 T HN 8.370 - 72 T CA 64.202 - 72 T CB 69.902 - 72 T N 120.800 - 73 E C 176.100 - 73 E HN 8.720 - 73 E CA 56.802 - 73 E CB 30.102 - 73 E N 119.400 - 74 D C 175.400 - 74 D HN 7.220 - 74 D CA 54.302 - 74 D CB 40.602 - 74 D N 122.300 - 75 P C 176.100 - 75 P CA 62.202 - 75 P CB 32.102 - 76 E C 175.200 - 76 E HN 8.360 - 76 E CA 54.802 - 76 E CB 28.902 - 76 E N 119.600 - 77 P C 175.300 - 77 P CA 63.102 - 77 P CB 31.102 - 78 N C 175.700 - 78 N HN 8.550 - 78 N CA 50.802 - 78 N CB 38.302 - 78 N N 120.800 - 79 Y C 175.800 - 79 Y HN 8.130 - 79 Y CA 61.702 - 79 Y CB 37.502 - 79 Y N 120.000 - 80 A C 179.300 - 80 A HN 7.410 - 80 A CA 54.602 - 80 A CB 18.002 - 80 A N 121.700 - 81 G C 172.500 - 81 G HN 6.720 - 81 G CA 44.002 - 81 G N 102.400 - 82 E C 175.600 - 82 E HN 7.850 - 82 E CA 53.402 - 82 E CB 33.702 - 82 E N 119.700 - 83 P C 176.500 - 83 P CA 64.302 - 83 P CB 31.702 - 84 Y C 174.300 - 84 Y HN 8.910 - 84 Y CA 57.202 - 84 Y CB 45.202 - 84 Y N 127.800 - 85 V C 175.300 - 85 V HN 9.340 - 85 V CA 59.502 - 85 V CB 35.502 - 85 V N 117.300 - 86 A C 179.500 - 86 A HN 8.470 - 86 A CA 52.402 - 86 A CB 17.802 - 86 A N 126.500 - 87 I C 174.500 - 87 I HN 8.970 - 87 I CA 60.702 - 87 I CB 38.402 - 87 I N 119.500 - 88 K C 172.800 - 88 K HN 7.480 - 88 K CA 55.502 - 88 K CB 35.302 - 88 K N 122.300 - 89 A C 177.500 - 89 A HN 8.220 - 89 A CA 52.202 - 89 A CB 19.502 - 89 A N 124.100 - 90 Y C 173.600 - 90 Y HN 8.550 - 90 Y CA 59.102 - 90 Y CB 41.702 - 90 Y N 121.000 - 91 T C 171.300 - 91 T HN 7.320 - 91 T CA 61.002 - 91 T CB 70.002 - 91 T N 125.600 - 92 A C 177.900 - 92 A HN 8.620 - 92 A CA 53.302 - 92 A CB 20.502 - 92 A N 127.700 - 93 V C 176.800 - 93 V HN 8.680 - 93 V CA 63.302 - 93 V CB 32.902 - 93 V N 122.000 - 94 E C 178.600 - 94 E HN 6.740 - 94 E CA 55.002 - 94 E CB 32.002 - 94 E N 118.000 - 95 G C 173.700 - 95 G HN 8.850 - 95 G CA 46.902 - 95 G N 107.400 - 96 D C 175.600 - 96 D HN 8.210 - 96 D CA 52.802 - 96 D CB 39.602 - 96 D N 117.300 - 97 E C 176.200 - 97 E HN 7.390 - 97 E CA 55.102 - 97 E CB 32.602 - 97 E N 119.100 - 98 V C 174.000 - 98 V HN 8.330 - 98 V CA 61.202 - 98 V CB 34.702 - 98 V N 121.600 - 99 S C 174.500 - 99 S HN 8.090 - 99 S CA 58.002 - 99 S CB 64.202 - 99 S N 119.500 - 100 L C 176.700 - 100 L HN 8.690 - 100 L CA 53.902 - 100 L CB 45.402 - 100 L N 121.700 - 101 L C 176.900 - 101 L HN 9.110 - 101 L CA 53.102 - 101 L CB 42.402 - 101 L N 122.400 - 102 E C 177.600 - 102 E HN 8.170 - 102 E CA 59.002 - 102 E CB 29.002 - 102 E N 118.800 - 103 G C 174.300 - 103 G HN 8.900 - 103 G CA 45.002 - 103 G N 114.000 - 104 E C 174.700 - 104 E HN 7.600 - 104 E CA 58.902 - 104 E CB 31.002 - 104 E N 120.800 - 105 A C 177.700 - 105 A HN 8.310 - 105 A CA 51.702 - 105 A CB 19.802 - 105 A N 126.400 - 106 V C 174.600 - 106 V HN 8.850 - 106 V CA 59.402 - 106 V CB 36.202 - 106 V N 114.200 - 107 E C 176.100 - 107 E HN 8.260 - 107 E CA 54.402 - 107 E CB 32.402 - 107 E N 118.300 - 108 V C 176.600 - 108 V HN 9.620 - 108 V CA 63.802 - 108 V CB 32.302 - 108 V N 124.600 - 109 I C 175.200 - 109 I HN 8.670 - 109 I CA 60.102 - 109 I CB 39.602 - 109 I N 122.700 - 110 H C 174.700 - 110 H HN 7.680 - 110 H CA 54.702 - 110 H CB 34.802 - 110 H N 121.400 - 111 K C 173.500 - 111 K HN 8.290 - 111 K CA 55.002 - 111 K CB 31.502 - 111 K N 131.700 - 112 L C 178.900 - 112 L HN 6.000 - 112 L CA 55.602 - 112 L CB 43.102 - 112 L N 122.200 - 113 L C 175.900 - 113 L HN 8.810 - 113 L CA 56.702 - 113 L CB 42.402 - 113 L N 119.500 - 114 D C 178.200 - 114 D HN 7.560 - 114 D CA 53.502 - 114 D CB 39.102 - 114 D N 115.000 - 115 G C 173.600 - 115 G HN 7.850 - 115 G CA 45.802 - 115 G N 104.900 - 116 W C 174.900 - 116 W HN 7.920 - 116 W CA 57.702 - 116 W CB 28.202 - 116 W N 125.300 - 117 W C 175.400 - 117 W HN 8.410 - 117 W CA 54.302 - 117 W CB 31.602 - 117 W N 124.900 - 118 V C 176.200 - 118 V HN 8.310 - 118 V CA 62.402 - 118 V CB 30.902 - 118 V N 119.200 - 119 I C 172.700 - 119 I HN 9.330 - 119 I CA 58.402 - 119 I CB 42.102 - 119 I N 123.900 - 120 R C 174.600 - 120 R HN 9.190 - 120 R CA 54.302 - 120 R CB 34.402 - 120 R N 119.800 - 121 K C 175.400 - 121 K HN 8.730 - 121 K CA 55.302 - 121 K CB 33.702 - 121 K N 127.200 - 122 D C 174.600 - 122 D HN 9.340 - 122 D CA 57.402 - 122 D CB 39.602 - 122 D N 127.200 - 123 D C 175.900 - 123 D HN 8.480 - 123 D CA 55.202 - 123 D CB 40.902 - 123 D N 119.900 - 124 V C 175.200 - 124 V HN 8.060 - 124 V CA 62.702 - 124 V CB 33.402 - 124 V N 122.100 - 125 T C 174.400 - 125 T HN 7.690 - 125 T CA 59.802 - 125 T CB 71.802 - 125 T N 116.300 - 126 G C 170.700 - 126 G HN 8.280 - 126 G CA 45.602 - 126 G N 108.700 - 127 Y C 176.500 - 127 Y HN 9.450 - 127 Y CA 59.402 - 127 Y CB 42.202 - 127 Y N 118.600 - 128 F CA 57.002 - 128 F HN 9.350 - 128 F CB 46.702 - 128 F N 121.400 - 129 P C 177.200 - 129 P CA 61.402 - 129 P CB 29.702 - 130 S C 176.900 - 130 S HN 7.930 - 130 S CA 60.302 - 130 S CB 61.302 - 130 S N 124.500 - 131 M C 176.300 - 131 M HN 8.200 - 131 M CA 56.602 - 131 M CB 32.802 - 131 M N 119.100 - 132 Y C 174.600 - 132 Y HN 7.070 - 132 Y CA 53.502 - 132 Y CB 36.602 - 132 Y N 116.600 - 133 L C 175.800 - 133 L HN 7.700 - 133 L CA 53.602 - 133 L CB 46.202 - 133 L N 121.500 - 134 Q C 174.200 - 134 Q HN 9.210 - 134 Q CA 54.302 - 134 Q CB 33.502 - 134 Q N 119.900 - 135 K C 176.700 - 135 K HN 8.670 - 135 K CA 57.802 - 135 K CB 32.402 - 135 K N 128.400 - 136 S C 175.600 - 136 S HN 7.770 - 136 S CA 59.802 - 136 S CB 63.502 - 136 S N 118.800 - 137 G C 174.100 - 137 G HN 8.660 - 137 G CA 45.602 - 137 G N 113.700 - 138 Q C 175.200 - 138 Q HN 7.660 - 138 Q CA 55.102 - 138 Q CB 29.802 - 138 Q N 119.500 - 139 D C 177.000 - 139 D HN 8.380 - 139 D CA 54.602 - 139 D CB 41.502 - 139 D N 122.200 - 140 V C 176.900 - 140 V HN 8.290 - 140 V CA 63.502 - 140 V CB 32.102 - 140 V N 123.300 - 141 S C 175.900 - 141 S HN 8.420 - 141 S CA 59.902 - 141 S CB 64.002 - 141 S N 119.500 - 142 Q C 177.300 - 142 Q HN 8.260 - 142 Q CA 57.402 - 142 Q CB 28.402 - 142 Q N 122.000 - 143 A C 179.300 - 143 A HN 7.890 - 143 A CA 54.202 - 143 A CB 18.602 - 143 A N 122.900 - 144 Q C 177.500 - 144 Q HN 8.110 - 144 Q CA 57.602 - 144 Q CB 28.502 - 144 Q N 117.800 - 145 R C 176.900 - 145 R HN 7.870 - 145 R CA 57.402 - 145 R CB 30.202 - 145 R N 119.800 - 146 Q C 176.100 - 146 Q HN 7.780 - 146 Q CA 55.902 - 146 Q CB 28.702 - 146 Q N 118.500 - 150 G C 172.200 - 150 G HN 7.860 - 150 G CA 44.102 - 150 G N 106.100 - 151 A CA 50.702 - 151 A HN 7.710 - 151 A CB 16.402 - 151 A N 121.100 - 153 P C 177.300 - 153 P CA 62.402 - 153 P CB 31.602 - 154 R C 178.700 - 154 R HN 8.510 - 154 R CA 55.802 - 154 R CB 31.002 - 154 R N 122.500 - 155 R C 177.700 - 155 R HN 9.020 - 155 R CA 58.502 - 155 R CB 28.502 - 155 R N 125.100 - 156 S C 175.100 - 156 S HN 7.610 - 156 S CA 59.702 - 156 S CB 62.202 - 156 S N 111.200 - 157 S C 173.800 - 157 S HN 7.430 - 157 S CA 59.402 - 157 S CB 64.902 - 157 S N 117.400 - 158 I C 176.200 - 158 I HN 7.070 - 158 I CA 62.102 - 158 I CB 37.302 - 158 I N 124.200 - 159 R C 176.100 - 159 R HN 8.470 - 159 R CA 56.302 - 159 R CB 30.302 - 159 R N 128.500 - 160 N C 174.000 - 160 N HN 8.570 - 160 N CA 53.402 - 160 N CB 37.602 - 160 N N 117.600 - 161 A C 177.500 - 161 A HN 7.890 - 161 A CA 52.402 - 161 A CB 19.502 - 161 A N 121.600 - 162 H C 173.700 - 162 H HN 9.470 - 162 H CA 55.802 - 162 H CB 31.702 - 162 H N 123.000 - 163 S C 176.200 - 163 S HN 8.270 - 163 S CA 55.602 - 163 S CB 64.902 - 163 S N 119.800 - 164 I C 175.700 - 164 I HN 8.980 - 164 I CA 62.002 - 164 I CB 37.702 - 164 I N 123.900 - 165 H C 175.900 - 165 H HN 8.520 - 165 H CA 55.402 - 165 H CB 32.802 - 165 H N 123.300 - 166 Q C 175.800 - 166 Q HN 8.800 - 166 Q CA 57.002 - 166 Q CB 28.802 - 166 Q N 121.600 - 167 R C 175.300 - 167 R HN 7.640 - 167 R CA 54.802 - 167 R CB 31.302 - 167 R N 117.200 - 168 S C 174.700 - 168 S HN 8.290 - 168 S CA 58.002 - 168 S CB 64.902 - 168 S N 116.400 - 169 R C 176.100 - 169 R HN 8.550 - 169 R CA 56.102 - 169 R CB 30.302 - 169 R N 123.000 - 170 K C 176.300 - 170 K HN 9.060 - 170 K CA 57.102 - 170 K CB 32.202 - 170 K N 126.800 - 171 R C 175.600 - 171 R HN 8.050 - 171 R CA 54.802 - 171 R CB 31.502 - 171 R N 125.600 - 172 L C 176.400 - 172 L HN 8.780 - 172 L CA 55.502 - 172 L CB 41.402 - 172 L N 128.900 - 173 S C 175.100 - 173 S HN 8.180 - 173 S CA 57.502 - 173 S CB 65.202 - 173 S N 116.500 - 174 Q C 178.300 - 174 Q HN 9.190 - 174 Q CA 59.702 - 174 Q CB 27.902 - 174 Q N 120.600 - 175 D C 177.600 - 175 D HN 8.400 - 175 D CA 57.502 - 175 D CB 41.202 - 175 D N 117.600 - 176 A C 180.300 - 176 A HN 7.770 - 176 A CA 55.402 - 176 A CB 18.502 - 176 A N 124.000 - 177 Y C 179.000 - 177 Y HN 8.170 - 177 Y CA 63.902 - 177 Y CB 38.602 - 177 Y N 117.700 - 178 R C 178.400 - 178 R HN 8.240 - 178 R CA 60.302 - 178 R CB 29.702 - 178 R N 119.600 - 179 R C 179.700 - 179 R HN 8.420 - 179 R CA 59.702 - 179 R CB 29.702 - 179 R N 119.400 - 180 N C 177.400 - 180 N HN 8.190 - 180 N CA 55.402 - 180 N CB 37.602 - 180 N N 118.200 - 181 S C 175.500 - 181 S HN 8.010 - 181 S CA 62.402 - 181 S CB 63.602 - 181 S N 117.200 - 182 V C 178.600 - 182 V HN 8.310 - 182 V CA 66.702 - 182 V CB 31.602 - 182 V N 119.900 - 183 R C 178.400 - 183 R HN 7.810 - 183 R CA 59.202 - 183 R CB 29.502 - 183 R N 118.800 - 184 F C 178.000 - 184 F HN 7.690 - 184 F CA 61.602 - 184 F CB 39.302 - 184 F N 119.800 - -S2 -11 0.571939927117 L -12 0.639326643477 Q -13 0.748285886767 T -14 0.869847243891 Y -15 0.885172555783 R -16 0.879551505497 A -17 0.851224376668 I -18 0.843221160318 A -19 0.814464941374 D -20 0.818905886795 Y -29 0.76487282099 A -30 0.820001994994 L -31 0.849562589096 S -32 0.862120677609 T -33 0.844302684427 G -34 0.848894936289 D -35 0.841972109369 V -36 0.861167309035 V -37 0.836830707554 E -38 0.82415857693 V -39 0.806176359652 V -40 0.819917638854 E -41 0.831754260218 K -42 0.83352624654 S -43 0.793474788708 E -44 0.73845761528 S -45 0.737438291291 G -46 0.768282175243 W -47 0.841360285157 W -48 0.86752063787 F -49 0.889725331281 C -50 0.888890255114 Q -51 0.858245719622 M -52 0.836156757633 K -53 0.80434871434 A -54 0.814929270518 K -55 0.804168677168 R -56 0.822810320705 G -57 0.819549895443 W -58 0.84647625794 I -59 0.840503976919 P -60 0.846891475978 A -61 0.838356069418 S -62 0.853698620908 F -63 0.855496980462 L -64 0.848883884211 E -65 0.840349415945 P -66 0.836131744696 L -67 0.830808495054 D -68 0.82184936673 S -69 0.80573767303 P -70 0.816467576527 D -71 0.804026152138 E -72 0.830176909264 T -73 0.830471753509 E -74 0.858104500361 D -75 0.807775967921 P -76 0.776311450988 E -77 0.756693480298 P -78 0.791000629673 N -79 0.828401808552 Y -80 0.854557641368 A -81 0.847337845199 G -82 0.840298542694 E -83 0.843019563797 P -84 0.867045280593 Y -85 0.874128731652 V -86 0.867059723026 A -87 0.838099625693 I -88 0.826760549639 K -89 0.815607804858 A -90 0.827707391356 Y -91 0.818118102184 T -92 0.81631307498 A -93 0.812487736178 V -94 0.815406210005 E -95 0.787194078946 G -96 0.774612208086 D -97 0.766835686247 E -98 0.786832794423 V -99 0.779256708534 S -100 0.79776362506 L -101 0.8008569743 L -102 0.822745400311 E -103 0.791774263019 G -104 0.810667242915 E -105 0.812898811637 A -106 0.855057585707 V -107 0.832297034045 E -108 0.82709254538 V -109 0.823505342412 I -110 0.850233940419 H -111 0.86503905309 K -112 0.861545497584 L -113 0.831244476728 L -114 0.797205566806 D -115 0.766594635199 G -116 0.7594365755 W -117 0.79514771785 W -118 0.843641248821 V -119 0.894715279499 I -120 0.897036267961 R -121 0.884793267513 K -122 0.865813164498 D -123 0.837252171114 D -124 0.818769330697 V -125 0.821990245391 T -126 0.847069887536 G -127 0.874768088714 Y -128 0.88423221176 F -129 0.869561219126 P -130 0.868924726657 S -131 0.867434624531 M -132 0.893971329666 Y -133 0.888191804939 L -134 0.866213935693 Q -135 0.764817306347 K -136 0.698146678483 S -137 0.681447892406 G -138 0.726119293914 Q -139 0.770755088124 D -140 0.754823903946 V -141 0.756766710241 S -142 0.76634679564 Q -143 0.795831036757 A -144 0.780497859912 Q -145 0.73805168863 R -146 0.70196131675 Q -150 0.796741778779 G -151 0.759779628377 A -153 0.735683679316 P -154 0.777100762681 R -155 0.816703498043 R -156 0.809147151582 S -157 0.741170646627 S -158 0.674240639252 I -159 0.597430908654 R -160 0.617707418748 N -161 0.672537567154 A -162 0.783203777928 H -163 0.816482976808 S -164 0.770669455364 I -165 0.753361440316 H -166 0.717375245642 Q -167 0.710092506744 R -168 0.626807984021 S -169 0.616028040065 R -170 0.632643603598 K -171 0.706634193342 R -172 0.761363792586 L -173 0.814306357819 S -174 0.881441536642 Q -175 0.916585719964 D -176 0.923063488841 A -177 0.924117246914 Y -178 0.917554452198 R -179 0.91068529584 R -180 0.899018335519 N -181 0.896919979007 S -182 0.901477763625 V -183 0.909339399704 R -184 0.912787032954 F - -pH -6.50 diff --git a/train_model/shifts/6058.tab b/train_model/shifts/6058.tab deleted file mode 100644 index eb25a9a..0000000 --- a/train_model/shifts/6058.tab +++ /dev/null @@ -1,718 +0,0 @@ -REMARK 2 T CA 61.700 30.253 18.408 -REMARK 2 T HA 4.220 30.253 18.408 -REMARK 2 T CB 69.300 30.253 18.408 -REMARK 102 R HN 8.850 30.110 18.408 -REMARK 102 R N 116.947 30.110 18.408 -REMARK 102 R CA 59.000 30.110 18.408 -REMARK 102 R HA 4.170 30.110 18.408 -REMARK 102 R CB 29.900 30.110 18.408 -REMARK 102 R CG 27.100 30.110 18.408 -REMARK 117 E HN 8.200 33.210 18.408 -REMARK 117 E N 122.247 33.210 18.408 -REMARK 117 E CA 56.200 33.210 18.408 -REMARK 117 E HA 4.330 33.210 18.408 -REMARK 117 E CB 30.700 33.210 18.408 -REMARK 117 E CG 35.900 33.210 18.408 - -DATA SEQUENCE MTLKQVIVVR DDLKLSRGKL AVQVAHAAII GYLKSDSSLR RKWLDEGQKK -DATA SEQUENCE VVLKVKSLEE LLGIKHKAES LGLVTGLVQD AGLTEVPPGT ITAVVIGPDE -DATA SEQUENCE ERKIDKVTGN LPLLKLEHHH -DATA SEQUENCE ERKIDKVTGN LPLLKLEHHH - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 L HN 9.390 - 3 L N 127.247 - 3 L CA 54.200 - 3 L HA 5.000 - 3 L CB 44.700 - 3 L CG 27.300 - 4 K HN 8.950 - 4 K N 117.847 - 4 K CA 55.500 - 4 K HA 4.980 - 4 K CB 37.200 - 4 K CG 24.100 - 5 Q HN 8.420 - 5 Q N 123.847 - 5 Q CA 54.400 - 5 Q HA 4.750 - 5 Q CB 35.100 - 5 Q CG 35.500 - 6 V HN 8.800 - 6 V N 126.547 - 6 V CA 60.600 - 6 V HA 4.990 - 6 V CB 34.700 - 7 I HN 8.940 - 7 I N 128.747 - 7 I CA 60.900 - 7 I HA 4.860 - 7 I CB 40.700 - 8 V HN 9.160 - 8 V N 128.247 - 8 V CA 60.100 - 8 V HA 4.750 - 8 V CB 32.300 - 9 V HN 8.790 - 9 V N 120.447 - 9 V CA 59.000 - 9 V HA 5.010 - 9 V CB 34.400 - 10 R HN 7.680 - 10 R N 120.247 - 10 R CA 55.500 - 10 R HA 4.430 - 10 R CB 32.800 - 10 R CG 26.400 - 11 D HN 9.040 - 11 D N 122.847 - 11 D CA 54.300 - 11 D HA 4.960 - 11 D CB 43.400 - 12 D HN 8.880 - 12 D N 116.147 - 12 D CA 54.700 - 12 D HA 4.470 - 12 D CB 39.100 - 13 L HN 6.800 - 13 L N 118.747 - 13 L CA 54.200 - 13 L HA 4.380 - 13 L CB 43.000 - 16 S CA 57.800 - 16 S HA 4.510 - 16 S CB 64.300 - 17 R HN 8.830 - 17 R N 121.247 - 17 R CA 60.500 - 17 R HA 3.980 - 17 R CB 30.700 - 17 R CG 27.400 - 18 G HN 8.670 - 18 G N 107.247 - 18 G CA 47.000 - 18 G HA2 3.630 - 18 G HA3 4.030 - 19 K HN 7.370 - 19 K N 121.547 - 19 K CA 58.600 - 19 K HA 4.170 - 19 K CB 32.500 - 19 K CG 25.800 - 20 L HN 8.810 - 20 L N 122.247 - 20 L CA 58.600 - 20 L HA 3.930 - 20 L CB 41.400 - 20 L CG 27.100 - 21 A HN 7.760 - 21 A N 120.047 - 21 A CA 55.500 - 21 A HA 3.830 - 21 A CB 17.500 - 22 V HN 7.410 - 22 V N 116.047 - 22 V CA 67.500 - 22 V HA 3.150 - 22 V CB 31.200 - 23 Q HN 7.620 - 23 Q N 116.747 - 23 Q CA 58.100 - 23 Q HA 3.830 - 23 Q CB 27.600 - 23 Q CG 33.600 - 24 V HN 7.800 - 24 V N 118.347 - 24 V CA 65.900 - 24 V HA 3.450 - 24 V CB 31.000 - 25 A HN 7.970 - 25 A N 123.347 - 25 A CA 55.400 - 25 A HA 4.030 - 25 A CB 18.600 - 26 H HN 8.680 - 26 H N 117.047 - 26 H CA 56.900 - 26 H HA 4.420 - 26 H CB 31.500 - 27 A HN 7.850 - 27 A N 120.247 - 27 A CA 54.700 - 27 A HA 3.530 - 27 A CB 19.900 - 28 A HN 8.310 - 28 A N 120.147 - 28 A CA 54.600 - 28 A HA 4.170 - 28 A CB 19.400 - 29 I HN 7.530 - 29 I N 118.347 - 29 I CA 63.800 - 29 I HA 3.620 - 29 I CB 36.100 - 30 I HN 7.940 - 30 I N 120.147 - 30 I CA 65.700 - 30 I HA 3.610 - 30 I CB 37.800 - 31 G HN 8.470 - 31 G N 105.247 - 31 G CA 47.300 - 31 G HA2 3.480 - 31 G HA3 3.480 - 32 Y HN 7.980 - 32 Y N 123.347 - 32 Y CA 63.400 - 32 Y HA 3.570 - 32 Y CB 38.700 - 33 L HN 8.630 - 33 L N 119.447 - 33 L CA 57.500 - 33 L HA 3.830 - 33 L CB 42.200 - 33 L CG 26.900 - 34 K HN 7.390 - 34 K N 115.847 - 34 K CA 56.900 - 34 K HA 4.210 - 34 K CB 33.800 - 34 K CG 25.100 - 35 S HN 7.080 - 35 S N 115.547 - 35 S CA 59.900 - 35 S HA 4.420 - 35 S CB 64.800 - 36 D HN 9.010 - 36 D N 123.647 - 36 D CA 54.900 - 36 D HA 4.420 - 36 D CB 43.400 - 37 S HN 8.590 - 37 S N 120.647 - 37 S CA 61.800 - 37 S HA 3.920 - 37 S CB 62.800 - 38 S HN 8.320 - 38 S N 119.347 - 38 S CA 61.400 - 38 S HA 4.430 - 38 S CB 62.400 - 39 L HN 8.200 - 39 L N 126.347 - 39 L CA 58.600 - 39 L HA 4.160 - 39 L CB 42.900 - 39 L CG 27.900 - 40 R HN 8.560 - 40 R N 116.947 - 40 R CA 59.100 - 40 R HA 4.220 - 40 R CB 28.500 - 40 R CG 25.400 - 41 R HN 7.250 - 41 R N 122.547 - 41 R CA 59.100 - 41 R HA 4.410 - 41 R CB 30.200 - 41 R CG 26.700 - 42 K HN 7.640 - 42 K N 121.847 - 42 K CA 59.400 - 42 K HA 4.220 - 42 K CB 32.000 - 42 K CG 24.800 - 43 W HN 8.440 - 43 W N 119.347 - 43 W CA 60.800 - 43 W HA 4.260 - 43 W CB 27.600 - 44 L HN 8.160 - 44 L N 121.947 - 44 L CA 58.900 - 44 L HA 3.510 - 44 L CB 41.900 - 44 L CG 27.000 - 45 D HN 8.410 - 45 D N 122.547 - 45 D CA 57.300 - 45 D HA 4.420 - 45 D CB 40.200 - 46 E HN 7.620 - 46 E N 117.547 - 46 E CA 56.100 - 46 E HA 4.390 - 46 E CB 30.400 - 46 E CG 35.500 - 47 G HN 7.590 - 47 G N 107.447 - 47 G CA 45.000 - 47 G HA2 3.530 - 47 G HA3 4.210 - 48 Q HN 8.300 - 48 Q N 120.447 - 48 Q CA 52.400 - 48 Q CB 28.800 - 48 Q CG 31.000 - 49 K HN 8.380 - 49 K N 118.747 - 49 K CA 58.800 - 49 K HA 4.160 - 49 K CB 33.000 - 49 K CG 25.400 - 50 K HN 9.050 - 50 K N 125.847 - 50 K CA 54.700 - 50 K HA 6.080 - 50 K CB 39.500 - 50 K CG 23.800 - 51 V HN 8.250 - 51 V N 119.747 - 51 V CA 61.100 - 51 V HA 4.360 - 51 V CB 36.100 - 52 V HN 8.130 - 52 V N 126.347 - 52 V CA 60.800 - 52 V HA 5.400 - 52 V CB 32.900 - 53 L HN 8.990 - 53 L N 129.347 - 53 L CA 53.000 - 53 L HA 5.020 - 53 L CB 45.700 - 53 L CG 27.400 - 54 K HN 8.220 - 54 K N 118.147 - 54 K CA 54.500 - 54 K HA 5.580 - 54 K CB 36.300 - 54 K CG 23.800 - 55 V HN 8.120 - 55 V N 112.447 - 55 V CA 58.900 - 55 V HA 4.860 - 55 V CB 34.900 - 56 K HN 8.500 - 56 K N 118.547 - 56 K CA 57.800 - 56 K HA 4.420 - 56 K CB 33.600 - 56 K CG 24.400 - 57 S HN 7.140 - 57 S N 108.347 - 57 S CA 56.700 - 57 S HA 4.910 - 57 S CB 67.000 - 58 L HN 8.980 - 58 L N 123.047 - 58 L CA 57.700 - 58 L HA 4.030 - 58 L CB 41.300 - 58 L CG 26.700 - 59 E HN 8.770 - 59 E N 119.047 - 59 E CA 60.500 - 59 E HA 3.940 - 59 E CB 28.700 - 59 E CG 36.200 - 60 E HN 7.910 - 60 E N 120.247 - 60 E CA 59.400 - 60 E HA 4.130 - 60 E CB 30.600 - 60 E CG 36.800 - 61 L HN 7.620 - 61 L N 122.147 - 61 L CA 59.000 - 61 L HA 3.810 - 61 L CB 42.400 - 61 L CG 26.500 - 62 L HN 8.630 - 62 L N 117.847 - 62 L CA 57.100 - 62 L HA 3.980 - 62 L CB 40.600 - 62 L CG 26.400 - 63 G HN 8.140 - 63 G N 109.947 - 63 G CA 47.400 - 63 G HA2 3.950 - 63 G HA3 3.950 - 64 I HN 7.770 - 64 I N 124.347 - 64 I CA 63.500 - 64 I HA 3.830 - 64 I CB 36.600 - 65 K HN 7.750 - 65 K N 121.447 - 65 K CA 60.500 - 65 K HA 3.760 - 65 K CB 33.400 - 65 K CG 24.800 - 66 H HN 8.330 - 66 H N 116.047 - 66 H CA 58.300 - 66 H HA 4.610 - 66 H CB 28.300 - 67 K HN 8.260 - 67 K N 122.347 - 67 K CA 59.400 - 67 K HA 4.100 - 67 K CB 32.400 - 67 K CG 25.100 - 68 A HN 8.430 - 68 A N 121.547 - 68 A CA 55.500 - 68 A HA 4.030 - 68 A CB 18.300 - 69 E HN 8.320 - 69 E N 119.347 - 69 E CA 59.400 - 69 E HA 4.220 - 69 E CB 28.900 - 69 E CG 36.500 - 70 S HN 8.090 - 70 S N 118.347 - 70 S CA 61.500 - 70 S HA 4.350 - 70 S CB 62.800 - 71 L HN 7.180 - 71 L N 121.647 - 71 L CA 54.600 - 71 L HA 4.500 - 71 L CB 42.900 - 71 L CG 27.100 - 72 G HN 7.860 - 72 G N 108.147 - 72 G CA 45.800 - 72 G HA2 4.080 - 72 G HA3 3.760 - 73 L HN 7.430 - 73 L N 120.647 - 73 L CA 53.800 - 73 L HA 4.320 - 73 L CB 42.800 - 73 L CG 27.300 - 74 V HN 9.060 - 74 V N 124.547 - 74 V CA 64.100 - 74 V HA 3.820 - 74 V CB 32.000 - 75 T HN 7.780 - 75 T N 117.347 - 75 T CA 58.800 - 75 T HA 5.770 - 75 T CB 73.400 - 76 G HN 8.020 - 76 G N 105.947 - 76 G CA 44.600 - 76 G HA2 4.410 - 76 G HA3 3.300 - 77 L HN 8.470 - 77 L N 122.447 - 77 L CA 54.000 - 77 L HA 5.050 - 77 L CB 45.100 - 77 L CG 27.400 - 78 V HN 8.150 - 78 V N 121.947 - 78 V CA 62.500 - 78 V HA 4.030 - 78 V CB 33.000 - 79 Q HN 7.830 - 79 Q N 125.547 - 79 Q CA 54.500 - 79 Q HA 4.750 - 79 Q CB 32.500 - 79 Q CG 34.200 - 80 D HN 9.190 - 80 D N 124.247 - 80 D CA 53.400 - 80 D HA 4.810 - 80 D CB 43.300 - 81 A HN 8.690 - 81 A N 129.347 - 81 A CA 53.700 - 81 A HA 4.320 - 81 A CB 18.600 - 82 G HN 8.790 - 82 G N 106.147 - 82 G CA 45.700 - 82 G HA2 4.140 - 82 G HA3 3.710 - 87 P CA 57.800 - 87 P HA 4.920 - 87 P CB 32.300 - 87 P CG 27.800 - 88 P CA 64.000 - 88 P HA 4.350 - 88 P CB 31.700 - 88 P CG 27.400 - 89 G HN 8.890 - 89 G N 112.847 - 89 G CA 45.000 - 89 G HA2 3.500 - 89 G HA3 4.100 - 90 T HN 7.400 - 90 T N 118.747 - 90 T CA 64.900 - 90 T HA 4.050 - 90 T CB 69.600 - 91 I HN 8.590 - 91 I N 130.247 - 91 I CA 60.600 - 91 I HA 4.640 - 91 I CB 38.600 - 92 T HN 8.560 - 92 T N 117.147 - 92 T CA 62.200 - 92 T HA 4.270 - 92 T CB 69.500 - 93 A HN 7.120 - 93 A N 119.347 - 93 A CA 51.400 - 93 A HA 5.350 - 93 A CB 21.300 - 94 V HN 8.810 - 94 V N 118.047 - 94 V CA 59.200 - 94 V HA 5.200 - 94 V CB 36.600 - 95 V HN 8.580 - 95 V N 125.047 - 95 V CA 58.000 - 95 V HA 5.250 - 95 V CB 35.200 - 96 I HN 9.020 - 96 I N 126.247 - 96 I CA 59.700 - 96 I HA 4.910 - 96 I CB 41.200 - 97 G HN 8.310 - 97 G N 112.447 - 97 G CA 43.400 - 97 G HA2 4.150 - 97 G HA3 3.350 - 98 P CA 60.200 - 98 P HA 4.330 - 98 P CB 35.000 - 98 P CG 24.100 - 99 D HN 8.440 - 99 D N 118.947 - 99 D CA 52.700 - 99 D HA 4.470 - 99 D CB 44.700 - 100 E HN 11.150 - 100 E N 123.747 - 100 E CA 57.400 - 100 E HA 4.360 - 100 E CB 30.200 - 100 E CG 35.900 - 101 E HN 8.640 - 101 E N 126.547 - 101 E CA 60.900 - 101 E HA 3.780 - 101 E CB 29.800 - 101 E CG 36.200 - 103 K HN 7.120 - 103 K N 118.247 - 103 K CA 59.100 - 103 K HA 4.130 - 103 K CB 33.800 - 103 K CG 25.400 - 104 I HN 7.640 - 104 I N 118.447 - 104 I CA 64.700 - 104 I HA 3.540 - 104 I CB 37.900 - 105 D HN 8.710 - 105 D N 120.447 - 105 D CA 56.600 - 105 D HA 4.410 - 105 D CB 39.400 - 106 K HN 7.160 - 106 K N 119.347 - 106 K CA 58.800 - 106 K HA 4.110 - 106 K CB 32.500 - 106 K CG 25.100 - 107 V HN 7.890 - 107 V N 115.947 - 107 V CA 64.000 - 107 V HA 3.970 - 107 V CB 32.500 - 108 T HN 7.770 - 108 T N 107.147 - 108 T CA 62.500 - 108 T HA 4.210 - 108 T CB 68.400 - 109 G HN 7.930 - 109 G N 110.347 - 109 G CA 46.800 - 109 G HA2 3.880 - 109 G HA3 3.880 - 110 N HN 8.160 - 110 N N 117.647 - 110 N CA 52.800 - 110 N HA 4.910 - 110 N CB 38.800 - 111 L HN 7.720 - 111 L N 122.847 - 111 L CA 53.800 - 111 L HA 4.660 - 111 L CB 41.600 - 112 P CA 62.400 - 112 P HA 4.940 - 112 P CB 34.800 - 112 P CG 24.400 - 113 L HN 8.640 - 113 L N 123.447 - 113 L CA 55.900 - 113 L HA 4.330 - 113 L CB 42.000 - 113 L CG 27.100 - 114 L HN 8.150 - 114 L N 123.447 - 114 L CA 54.900 - 114 L HA 4.370 - 114 L CB 42.700 - 114 L CG 26.700 - 115 K HN 8.120 - 115 K N 123.047 - 115 K CA 56.100 - 115 K HA 4.340 - 115 K CB 32.900 - 115 K CG 24.100 - 116 L HN 8.110 - 116 L N 124.447 - 116 L CA 55.300 - 116 L HA 4.360 - 116 L CB 42.500 - 116 L CG 26.700 - 118 H HN 8.400 - 118 H N 120.347 - 118 H CA 55.300 - 118 H HA 4.740 - 118 H CB 29.500 - 119 H HN 8.240 - 119 H N 126.147 - 119 H CA 57.200 - 119 H HA 4.520 - 119 H CB 29.700 - -S2 -3 0.881999752496 L -4 0.889318295738 K -5 0.895056432974 Q -6 0.901900125638 V -7 0.904030056174 I -8 0.905187476558 V -9 0.896471947444 V -10 0.859851160935 R -11 0.83126219729 D -12 0.80183960104 D -13 0.78537492576 L -16 0.766544550468 S -17 0.812354059742 R -18 0.821699927128 G -19 0.843906631462 K -20 0.872197649539 L -21 0.906573120815 A -22 0.924371874634 V -23 0.916934431797 Q -24 0.899277797505 V -25 0.881585755675 A -26 0.863485032389 H -27 0.862146923996 A -28 0.864209914854 A -29 0.88084875389 I -30 0.897671073877 I -31 0.907208618936 G -32 0.905290912385 Y -33 0.854304676033 L -34 0.814084714847 K -35 0.805722644915 S -36 0.836698245827 D -37 0.864772116175 S -38 0.855696121138 S -39 0.845619954312 L -40 0.836767524823 R -41 0.845564365585 R -42 0.861005579372 K -43 0.885996416561 W -44 0.888731627793 L -45 0.858861810275 D -46 0.81376029533 E -47 0.799464171272 G -48 0.8311306753 Q -49 0.876101693655 K -50 0.912893026543 K -51 0.909003432632 V -52 0.918317401108 V -53 0.920975921539 L -54 0.926599868015 K -55 0.917332271984 V -56 0.891757746314 K -57 0.885102391179 S -58 0.877576683579 L -59 0.890604781187 E -60 0.884472254311 E -61 0.871820189163 L -62 0.846275872187 L -63 0.840709009993 G -64 0.854293626552 I -65 0.874444094636 K -66 0.872928741612 H -67 0.861965707203 K -68 0.853133770722 A -69 0.839585856904 E -70 0.803570381384 S -71 0.746630398284 L -72 0.719180875472 G -73 0.756772739445 L -74 0.829463797791 V -75 0.89718244873 T -76 0.867849660968 G -77 0.833990296321 L -78 0.781154650169 V -79 0.768290665852 Q -80 0.722185017409 D -81 0.664666522533 A -82 0.604866040597 G -87 0.864368579534 P -88 0.828163391472 P -89 0.818806769853 G -90 0.817955234875 T -91 0.835073095693 I -92 0.854333464031 T -93 0.897482139609 A -94 0.927701357183 V -95 0.926307848902 V -96 0.891871812205 I -97 0.846212328016 G -98 0.817636614222 P -99 0.823794791067 D -100 0.854887359212 E -101 0.889192667969 E -103 0.898731382949 K -104 0.893364473199 I -105 0.879572208589 D -106 0.852983034533 K -107 0.809617583928 V -108 0.747576478801 T -109 0.647184129298 G -110 0.631432816935 N -111 0.637578216114 L -112 0.693711694531 P -113 0.567661256388 L -114 0.443369342917 L -115 0.312544675306 K -116 0.255866092383 L -118 0.455540974999 H -119 0.661369884562 H - -pH -6.50 diff --git a/train_model/shifts/6071.tab b/train_model/shifts/6071.tab deleted file mode 100644 index 5501f34..0000000 --- a/train_model/shifts/6071.tab +++ /dev/null @@ -1,1056 +0,0 @@ -REMARK 2 A HA 4.140 31.990 9.811 -REMARK 2 A C 174.029 31.990 9.811 -REMARK 2 A CA 51.600 31.990 9.811 -REMARK 2 A CB 19.600 31.990 9.811 -REMARK 70 M HN 8.240 21.373 9.811 -REMARK 70 M HA 4.460 21.373 9.811 -REMARK 70 M C 177.029 21.373 9.811 -REMARK 70 M CA 56.300 21.373 9.811 -REMARK 70 M CB 32.100 21.373 9.811 -REMARK 70 M CG 31.900 21.373 9.811 -REMARK 70 M N 116.544 21.373 9.811 -REMARK 71 S HN 8.030 17.183 9.811 -REMARK 71 S HA 4.520 17.183 9.811 -REMARK 71 S C 173.929 17.183 9.811 -REMARK 71 S CA 57.500 17.183 9.811 -REMARK 71 S CB 63.700 17.183 9.811 -REMARK 71 S N 115.844 17.183 9.811 -REMARK 130 K HN 7.600 18.767 9.811 -REMARK 130 K HA 3.990 18.767 9.811 -REMARK 130 K C 178.029 18.767 9.811 -REMARK 130 K CA 58.600 18.767 9.811 -REMARK 130 K CB 32.500 18.767 9.811 -REMARK 130 K CG 24.900 18.767 9.811 -REMARK 130 K N 119.244 18.767 9.811 -REMARK 131 K HN 7.360 23.623 9.811 -REMARK 131 K HA 4.120 23.623 9.811 -REMARK 131 K C 177.029 23.623 9.811 -REMARK 131 K CA 57.300 23.623 9.811 -REMARK 131 K CB 32.900 23.623 9.811 -REMARK 131 K CG 22.600 23.623 9.811 -REMARK 131 K N 118.744 23.623 9.811 -REMARK 132 A HN 7.710 31.783 9.811 -REMARK 132 A HA 4.290 31.783 9.811 -REMARK 132 A C 178.129 31.783 9.811 -REMARK 132 A CA 52.700 31.783 9.811 -REMARK 132 A CB 19.300 31.783 9.811 -REMARK 132 A N 123.544 31.783 9.811 - -DATA SEQUENCE MATKIDKEAC RAAYNLVRDD GSAVIWVTFK YDGSTIVPGE QGAEYQHFIQ -DATA SEQUENCE QCTDDVRLFA FVRFTTGDAM SKRSKFALIT WIGENVSGLQ RAKTGTDKTL -DATA SEQUENCE VKEVVQNFAK EFVISDRKEL EENFIKSELK KAGGANYDAQ TELEHHHHHH - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 T HN 8.720 - 3 T HA 4.760 - 3 T C 173.529 - 3 T CA 63.100 - 3 T CB 69.100 - 3 T N 120.044 - 4 K HN 8.760 - 4 K HA 4.770 - 4 K C 174.229 - 4 K CA 54.500 - 4 K CB 35.500 - 4 K CG 24.500 - 4 K N 126.744 - 5 I HN 8.580 - 5 I HA 4.940 - 5 I C 173.429 - 5 I CA 58.900 - 5 I CB 41.800 - 5 I N 117.944 - 6 D HN 8.200 - 6 D HA 4.860 - 6 D C 176.429 - 6 D CA 52.100 - 6 D CB 40.000 - 6 D N 126.144 - 7 K HN 8.180 - 7 K HA 3.470 - 7 K C 178.029 - 7 K CA 61.600 - 7 K CB 32.700 - 7 K CG 26.600 - 7 K N 127.144 - 8 E HN 8.650 - 8 E HA 4.100 - 8 E C 179.829 - 8 E CA 59.600 - 8 E CB 28.700 - 8 E CG 36.400 - 8 E N 117.644 - 9 A HN 7.860 - 9 A HA 4.340 - 9 A C 181.929 - 9 A CA 54.700 - 9 A CB 18.800 - 9 A N 122.944 - 10 C HN 8.370 - 10 C HA 4.280 - 10 C C 176.429 - 10 C CA 64.600 - 10 C CB 26.700 - 10 C N 116.044 - 11 R HN 8.800 - 11 R HA 3.810 - 11 R C 177.629 - 11 R CA 59.800 - 11 R CB 29.900 - 11 R CG 27.600 - 11 R N 122.244 - 12 A HN 7.570 - 12 A HA 4.270 - 12 A C 180.229 - 12 A CA 55.200 - 12 A CB 17.700 - 12 A N 120.844 - 13 A HN 7.170 - 13 A HA 4.320 - 13 A C 178.429 - 13 A CA 54.900 - 13 A CB 18.200 - 13 A N 121.744 - 14 Y HN 8.090 - 14 Y HA 4.210 - 14 Y C 176.629 - 14 Y CA 60.500 - 14 Y CB 38.800 - 14 Y N 119.344 - 15 N HN 8.560 - 15 N HA 4.090 - 15 N C 177.929 - 15 N CA 55.300 - 15 N CB 37.500 - 15 N CG 175.800 - 15 N N 116.844 - 16 L HN 7.630 - 16 L HA 4.280 - 16 L C 179.029 - 16 L CA 58.100 - 16 L CB 42.300 - 16 L CG 26.400 - 16 L N 122.044 - 17 V HN 7.130 - 17 V HA 3.890 - 17 V C 177.929 - 17 V CA 64.800 - 17 V CB 32.200 - 17 V N 118.144 - 18 R HN 7.390 - 18 R HA 4.110 - 18 R C 175.729 - 18 R CA 57.540 - 18 R CB 30.010 - 18 R CG 27.020 - 18 R N 116.844 - 19 D HN 7.210 - 19 D HA 4.570 - 19 D C 176.729 - 19 D CA 53.800 - 19 D CB 41.000 - 19 D N 119.844 - 20 D HN 8.630 - 20 D HA 4.400 - 20 D C 177.529 - 20 D CA 56.300 - 20 D CB 40.600 - 20 D N 127.444 - 21 G HN 8.720 - 21 G HA2 3.680 - 21 G HA3 4.130 - 21 G C 174.929 - 21 G CA 45.200 - 21 G N 107.644 - 22 S HN 7.640 - 22 S HA 4.480 - 22 S C 175.129 - 22 S CA 57.400 - 22 S CB 64.600 - 22 S N 116.744 - 23 A HN 8.590 - 23 A HA 4.270 - 23 A C 176.929 - 23 A CA 52.700 - 23 A CB 18.600 - 23 A N 126.244 - 24 V HN 7.720 - 24 V HA 3.490 - 24 V C 175.229 - 24 V CA 63.400 - 24 V CB 32.300 - 24 V N 119.044 - 25 I HN 8.050 - 25 I HA 4.610 - 25 I C 174.029 - 25 I CA 60.800 - 25 I CB 39.300 - 25 I N 119.644 - 26 W HN 7.620 - 26 W HA 5.740 - 26 W C 173.529 - 26 W CA 54.600 - 26 W CB 32.900 - 26 W N 116.544 - 27 V HN 8.300 - 27 V HA 5.060 - 27 V C 174.829 - 27 V CA 59.600 - 27 V CB 35.000 - 27 V N 112.944 - 28 T HN 8.330 - 28 T HA 5.680 - 28 T C 174.129 - 28 T CA 58.700 - 28 T CB 72.800 - 28 T N 110.844 - 29 F HN 9.740 - 29 F HA 5.440 - 29 F C 174.129 - 29 F CA 56.000 - 29 F CB 39.800 - 29 F N 121.644 - 30 K HN 9.470 - 30 K HA 5.310 - 30 K C 174.229 - 30 K CA 53.100 - 30 K CB 37.000 - 30 K CG 24.200 - 30 K N 121.144 - 31 Y HN 8.910 - 31 Y HA 4.620 - 31 Y C 177.129 - 31 Y CA 59.000 - 31 Y CB 38.700 - 31 Y N 118.044 - 32 D HN 9.420 - 32 D HA 4.930 - 32 D C 177.029 - 32 D CA 52.600 - 32 D CB 41.300 - 32 D N 127.044 - 33 G HN 8.720 - 33 G HA2 4.130 - 33 G HA3 3.650 - 33 G C 175.329 - 33 G CA 47.600 - 33 G N 114.344 - 34 S HN 8.850 - 34 S HA 4.880 - 34 S C 172.529 - 34 S CA 57.800 - 34 S CB 63.800 - 34 S N 124.344 - 35 T HN 7.820 - 35 T HA 4.950 - 35 T C 172.929 - 35 T CA 61.300 - 35 T CB 70.200 - 35 T N 117.644 - 36 I HN 8.890 - 36 I HA 4.590 - 36 I C 174.329 - 36 I CA 61.600 - 36 I CB 38.100 - 36 I N 128.744 - 37 V HN 9.030 - 37 V HA 4.870 - 37 V C 173.429 - 37 V CA 58.100 - 37 V CB 33.500 - 37 V N 120.744 - 38 P HA 4.880 - 38 P C 176.729 - 38 P CA 64.100 - 38 P CB 31.700 - 39 G HN 8.960 - 39 G HA2 4.400 - 39 G HA3 3.410 - 39 G C 173.629 - 39 G CA 44.700 - 39 G N 113.544 - 40 E HN 8.360 - 40 E HA 4.550 - 40 E C 174.129 - 40 E CA 55.800 - 40 E CB 31.800 - 40 E CG 36.300 - 40 E N 125.444 - 41 Q HN 8.130 - 41 Q HA 4.470 - 41 Q C 174.329 - 41 Q CA 52.700 - 41 Q CB 32.300 - 41 Q CG 32.300 - 41 Q N 117.544 - 42 G HN 6.710 - 42 G HA2 3.990 - 42 G HA3 3.440 - 42 G C 171.029 - 42 G CA 45.900 - 42 G N 104.144 - 43 A HN 8.210 - 43 A HA 4.780 - 43 A C 177.029 - 43 A CA 52.200 - 43 A CB 22.000 - 43 A N 120.544 - 44 E HN 8.190 - 44 E HA 4.920 - 44 E C 178.429 - 44 E CA 54.900 - 44 E CB 31.100 - 44 E CG 33.500 - 44 E N 117.044 - 45 Y HN 9.970 - 45 Y HA 3.910 - 45 Y C 177.529 - 45 Y CA 63.500 - 45 Y CB 38.400 - 45 Y N 132.744 - 46 Q HN 9.360 - 46 Q HA 3.880 - 46 Q C 178.129 - 46 Q CA 58.900 - 46 Q CB 27.300 - 46 Q CG 33.000 - 46 Q N 116.844 - 47 H HN 7.170 - 47 H HA 4.500 - 47 H C 177.329 - 47 H CA 57.300 - 47 H CB 30.900 - 47 H N 116.144 - 48 F HN 6.970 - 48 F HA 2.450 - 48 F C 177.029 - 48 F CA 58.800 - 48 F CB 34.700 - 48 F N 122.444 - 49 I HN 6.400 - 49 I HA 2.360 - 49 I C 178.529 - 49 I CA 65.200 - 49 I CB 36.800 - 49 I N 118.744 - 50 Q HN 6.590 - 50 Q HA 3.710 - 50 Q C 177.329 - 50 Q CA 57.300 - 50 Q CB 28.300 - 50 Q CG 33.800 - 50 Q N 114.244 - 51 Q HN 7.130 - 51 Q HA 3.860 - 51 Q C 176.529 - 51 Q CA 55.400 - 51 Q CB 28.400 - 51 Q CG 33.300 - 51 Q N 114.944 - 52 C HN 6.510 - 52 C HA 3.120 - 52 C C 173.929 - 52 C CA 58.200 - 52 C CB 23.900 - 52 C N 118.944 - 53 T HN 6.760 - 53 T HA 4.510 - 53 T C 176.929 - 53 T CA 60.400 - 53 T CB 70.200 - 53 T N 112.044 - 54 D HN 9.080 - 54 D HA 4.820 - 54 D C 175.229 - 54 D CA 57.200 - 54 D CB 41.000 - 54 D N 119.544 - 55 D HN 8.190 - 55 D HA 4.680 - 55 D C 175.629 - 55 D CA 53.600 - 55 D CB 42.000 - 55 D N 114.444 - 56 V HN 7.280 - 56 V HA 4.970 - 56 V C 173.829 - 56 V CA 59.800 - 56 V CB 35.900 - 56 V N 115.544 - 57 R HN 7.930 - 57 R HA 5.620 - 57 R C 174.329 - 57 R CA 52.700 - 57 R CB 33.000 - 57 R CG 26.000 - 57 R N 118.644 - 58 L HN 9.470 - 58 L HA 4.940 - 58 L C 173.929 - 58 L CA 54.900 - 58 L CB 45.100 - 58 L CG 26.100 - 58 L N 119.344 - 59 F HN 8.780 - 59 F HA 5.980 - 59 F C 175.429 - 59 F CA 55.400 - 59 F CB 42.500 - 59 F N 117.444 - 60 A HN 10.090 - 60 A HA 5.630 - 60 A C 174.529 - 60 A CA 51.000 - 60 A CB 25.000 - 60 A N 124.744 - 61 F HN 8.680 - 61 F HA 5.970 - 61 F C 174.129 - 61 F CA 56.600 - 61 F CB 43.100 - 61 F N 124.044 - 62 V HN 8.240 - 62 V HA 5.050 - 62 V C 173.629 - 62 V CA 60.300 - 62 V CB 36.300 - 62 V N 125.244 - 63 R HN 8.880 - 63 R HA 4.290 - 63 R C 174.329 - 63 R CA 54.800 - 63 R CB 33.600 - 63 R CG 28.000 - 63 R N 126.844 - 64 F HN 8.770 - 64 F HA 4.650 - 64 F C 175.529 - 64 F CA 57.000 - 64 F CB 41.600 - 64 F N 124.944 - 65 T HN 8.860 - 65 T HA 4.920 - 65 T C 174.529 - 65 T CA 62.000 - 65 T CB 70.100 - 65 T N 119.844 - 66 T HN 8.550 - 66 T HA 4.690 - 66 T C 174.129 - 66 T CA 60.600 - 66 T CB 70.500 - 66 T N 117.744 - 67 G HN 8.270 - 67 G HA2 4.270 - 67 G HA3 3.870 - 67 G C 173.429 - 67 G CA 44.600 - 67 G N 110.144 - 68 D HN 7.990 - 68 D HA 4.710 - 68 D C 176.029 - 68 D CA 53.100 - 68 D CB 42.200 - 68 D N 120.244 - 69 A HN 8.420 - 69 A HA 4.110 - 69 A C 178.929 - 69 A CA 54.500 - 69 A CB 18.400 - 69 A N 122.144 - 72 K HN 8.040 - 72 K HA 4.610 - 72 K C 176.929 - 72 K CA 56.700 - 72 K CB 32.900 - 72 K CG 24.400 - 72 K N 123.744 - 73 R HN 8.540 - 73 R HA 4.640 - 73 R C 175.929 - 73 R CA 55.100 - 73 R CB 32.500 - 73 R CG 26.600 - 73 R N 122.944 - 74 S HN 8.630 - 74 S HA 5.260 - 74 S C 173.629 - 74 S CA 58.100 - 74 S CB 65.100 - 74 S N 118.444 - 75 K HN 8.610 - 75 K HA 4.690 - 75 K C 174.329 - 75 K CA 54.500 - 75 K CB 37.800 - 75 K CG 25.500 - 75 K N 122.444 - 76 F HN 8.620 - 76 F HA 5.670 - 76 F C 175.429 - 76 F CA 56.400 - 76 F CB 42.600 - 76 F N 119.344 - 77 A HN 9.360 - 77 A HA 5.690 - 77 A C 175.029 - 77 A CA 50.200 - 77 A CB 23.200 - 77 A N 123.944 - 78 L HN 7.760 - 78 L HA 5.630 - 78 L C 175.229 - 78 L CA 53.700 - 78 L CB 43.800 - 78 L CG 27.000 - 78 L N 122.744 - 79 I HN 9.810 - 79 I HA 5.040 - 79 I C 175.129 - 79 I CA 60.600 - 79 I CB 42.900 - 79 I N 128.644 - 80 T HN 9.050 - 80 T HA 4.910 - 80 T C 173.129 - 80 T CA 63.300 - 80 T CB 69.000 - 80 T N 126.644 - 81 W HN 9.260 - 81 W HA 5.610 - 81 W C 174.829 - 81 W CA 55.100 - 81 W CB 31.000 - 81 W N 129.344 - 82 I HN 7.330 - 82 I HA 3.880 - 82 I C 174.429 - 82 I CA 59.600 - 82 I CB 39.400 - 82 I N 125.044 - 83 G HN 7.940 - 83 G HA2 3.810 - 83 G HA3 3.810 - 83 G C 175.929 - 83 G CA 46.200 - 83 G N 114.544 - 84 E HN 9.420 - 84 E HA 4.040 - 84 E C 177.229 - 84 E CA 58.900 - 84 E CB 30.100 - 84 E CG 35.700 - 84 E N 121.444 - 85 N HN 8.640 - 85 N HA 4.920 - 85 N C 176.129 - 85 N CA 52.600 - 85 N CB 38.100 - 85 N CG 176.800 - 85 N N 114.544 - 86 V HN 7.400 - 86 V HA 3.870 - 86 V C 176.529 - 86 V CA 63.300 - 86 V CB 31.100 - 86 V N 123.344 - 87 S HN 8.770 - 87 S HA 4.370 - 87 S C 175.029 - 87 S CA 58.000 - 87 S CB 65.000 - 87 S N 124.944 - 88 G HN 8.930 - 88 G HA2 3.970 - 88 G HA3 3.710 - 88 G C 177.329 - 88 G CA 47.600 - 88 G N 110.344 - 89 L HN 8.330 - 89 L HA 4.250 - 89 L C 179.529 - 89 L CA 58.000 - 89 L CB 42.100 - 89 L CG 26.800 - 89 L N 123.444 - 90 Q HN 7.560 - 90 Q HA 3.970 - 90 Q C 179.829 - 90 Q CA 58.800 - 90 Q CB 28.500 - 90 Q CG 34.600 - 90 Q N 117.944 - 91 R HN 8.790 - 91 R HA 3.740 - 91 R C 178.529 - 91 R CA 60.000 - 91 R CB 30.000 - 91 R CG 27.700 - 91 R N 123.844 - 92 A HN 7.920 - 92 A HA 4.200 - 92 A C 180.929 - 92 A CA 55.000 - 92 A CB 18.000 - 92 A N 122.944 - 93 K HN 7.920 - 93 K HA 4.200 - 93 K C 178.229 - 93 K CA 58.700 - 93 K CB 32.200 - 93 K CG 24.800 - 93 K N 118.744 - 94 T HN 7.790 - 94 T HA 4.250 - 94 T C 176.329 - 94 T CA 67.400 - 94 T CB 69.200 - 94 T N 115.444 - 95 G HN 7.630 - 95 G HA2 4.030 - 95 G HA3 3.830 - 95 G C 176.329 - 95 G CA 47.500 - 95 G N 106.444 - 96 T HN 7.630 - 96 T HA 4.310 - 96 T C 177.229 - 96 T CA 65.300 - 96 T CB 68.700 - 96 T N 116.944 - 97 D HN 8.690 - 97 D HA 4.480 - 97 D C 177.629 - 97 D CA 56.700 - 97 D CB 40.200 - 97 D N 124.744 - 98 K HN 7.840 - 98 K HA 3.560 - 98 K C 177.529 - 98 K CA 59.300 - 98 K CB 31.900 - 98 K CG 23.500 - 98 K N 119.944 - 99 T HN 7.510 - 99 T HA 3.750 - 99 T C 176.229 - 99 T CA 66.300 - 99 T CB 68.600 - 99 T N 114.444 - 100 L HN 7.220 - 100 L HA 4.030 - 100 L C 179.229 - 100 L CA 57.400 - 100 L CB 41.200 - 100 L CG 26.800 - 100 L N 121.544 - 101 V HN 6.600 - 101 V HA 2.900 - 101 V C 178.829 - 101 V CA 65.800 - 101 V CB 31.100 - 101 V N 118.244 - 102 K HN 7.820 - 102 K HA 3.950 - 102 K C 176.429 - 102 K CA 59.100 - 102 K CB 32.100 - 102 K N 119.544 - 103 E HN 7.170 - 103 E HA 3.980 - 103 E C 177.929 - 103 E CA 58.800 - 103 E CB 29.300 - 103 E CG 36.600 - 103 E N 117.644 - 104 V HN 6.900 - 104 V HA 3.690 - 104 V C 175.129 - 104 V CA 63.400 - 104 V CB 32.800 - 104 V N 115.444 - 105 V HN 8.050 - 105 V HA 2.780 - 105 V C 173.629 - 105 V CA 60.300 - 105 V CB 29.300 - 105 V N 119.744 - 106 Q HN 6.120 - 106 Q HA 4.230 - 106 Q C 176.229 - 106 Q CA 57.300 - 106 Q CB 30.800 - 106 Q CG 34.100 - 106 Q N 119.844 - 107 N HN 7.880 - 107 N HA 4.790 - 107 N C 173.029 - 107 N CA 52.900 - 107 N CB 40.000 - 107 N CG 177.000 - 107 N N 116.644 - 108 F HN 7.310 - 108 F HA 4.970 - 108 F C 174.029 - 108 F CA 55.900 - 108 F CB 39.500 - 108 F N 116.744 - 109 A HN 9.370 - 109 A HA 4.520 - 109 A C 174.929 - 109 A CA 54.100 - 109 A CB 19.800 - 109 A N 124.044 - 110 K HN 7.490 - 110 K HA 4.580 - 110 K C 173.429 - 110 K CA 55.300 - 110 K CB 36.900 - 110 K CG 25.300 - 110 K N 115.144 - 111 E HN 8.240 - 111 E HA 5.920 - 111 E C 174.829 - 111 E CA 52.900 - 111 E CB 32.300 - 111 E CG 35.500 - 111 E N 122.744 - 112 F HN 8.880 - 112 F HA 5.060 - 112 F C 176.029 - 112 F CA 56.700 - 112 F CB 44.100 - 112 F N 119.144 - 113 V HN 9.150 - 113 V HA 5.060 - 113 V C 175.429 - 113 V CA 63.000 - 113 V CB 32.100 - 113 V N 127.744 - 114 I HN 9.270 - 114 I HA 4.530 - 114 I C 173.429 - 114 I CA 61.000 - 114 I CB 42.800 - 114 I N 129.444 - 115 S HN 8.830 - 115 S HA 3.710 - 115 S C 172.029 - 115 S CA 57.300 - 115 S CB 66.300 - 115 S N 118.244 - 116 D HN 7.360 - 116 D HA 5.120 - 116 D C 177.429 - 116 D CA 52.300 - 116 D CB 43.900 - 116 D N 123.644 - 117 R HN 9.480 - 117 R HA 3.890 - 117 R C 179.329 - 117 R CA 59.700 - 117 R CB 30.300 - 117 R CG 28.800 - 117 R N 127.144 - 118 K HN 8.950 - 118 K HA 4.140 - 118 K C 179.529 - 118 K CA 59.600 - 118 K CB 31.500 - 118 K CG 24.900 - 118 K N 121.844 - 119 E HN 7.600 - 119 E HA 3.620 - 119 E C 174.129 - 119 E CA 56.800 - 119 E CB 29.300 - 119 E CG 37.100 - 119 E N 117.444 - 120 L HN 7.060 - 120 L HA 4.410 - 120 L C 177.629 - 120 L CA 53.500 - 120 L CB 43.700 - 120 L CG 26.300 - 120 L N 112.044 - 121 E HN 6.840 - 121 E HA 4.060 - 121 E C 177.729 - 121 E CA 58.200 - 121 E CB 29.800 - 121 E CG 36.600 - 121 E N 118.644 - 122 E HN 8.960 - 122 E HA 3.570 - 122 E C 177.929 - 122 E CA 60.500 - 122 E CB 30.100 - 122 E CG 36.100 - 122 E N 126.644 - 123 N HN 8.710 - 123 N HA 4.380 - 123 N C 178.129 - 123 N CA 56.300 - 123 N CB 37.700 - 123 N CG 176.500 - 123 N N 114.444 - 124 F HN 7.700 - 124 F HA 4.310 - 124 F C 177.729 - 124 F CA 61.200 - 124 F CB 38.600 - 124 F N 123.644 - 125 I HN 7.840 - 125 I HA 3.200 - 125 I C 178.629 - 125 I CA 63.800 - 125 I CB 35.700 - 125 I N 120.944 - 126 K HN 8.280 - 126 K HA 3.380 - 126 K C 179.329 - 126 K CA 61.000 - 126 K CB 32.200 - 126 K CG 26.700 - 126 K N 118.144 - 127 S HN 7.540 - 127 S HA 4.150 - 127 S C 177.329 - 127 S CA 61.400 - 127 S CB 62.900 - 127 S N 115.244 - 128 E HN 7.630 - 128 E HA 4.030 - 128 E C 179.929 - 128 E CA 58.700 - 128 E CB 30.300 - 128 E CG 36.400 - 128 E N 122.044 - 129 L HN 8.330 - 129 L HA 4.030 - 129 L C 178.629 - 129 L CA 57.100 - 129 L CB 41.700 - 129 L CG 26.300 - 129 L N 120.044 - 133 G HN 8.170 - 133 G HA2 3.970 - 133 G HA3 3.970 - 133 G C 174.829 - 133 G CA 45.300 - 133 G N 108.244 - 134 G HN 8.200 - 134 G HA2 3.980 - 134 G HA3 3.980 - 134 G C 174.129 - 134 G CA 45.200 - 134 G N 109.344 - 135 A HN 8.240 - 135 A HA 4.340 - 135 A C 177.629 - 135 A CA 52.600 - 135 A CB 19.300 - 135 A N 124.044 - 136 N HN 8.350 - 136 N HA 4.730 - 136 N C 175.129 - 136 N CA 53.100 - 136 N CB 38.800 - 136 N CG 177.000 - 136 N N 118.044 - 137 Y HN 8.070 - 137 Y HA 4.560 - 137 Y C 175.629 - 137 Y CA 58.300 - 137 Y CB 38.800 - 137 Y N 121.544 - 138 D HN 8.220 - 138 D HA 4.600 - 138 D C 176.029 - 138 D CA 54.200 - 138 D CB 41.200 - 138 D N 123.044 - 139 A HN 8.150 - 139 A HA 4.250 - 139 A C 178.429 - 139 A CA 53.300 - 139 A CB 19.100 - 139 A N 125.044 - 140 Q HN 8.320 - 140 Q HA 4.340 - 140 Q C 177.029 - 140 Q CA 56.700 - 140 Q CB 29.000 - 140 Q CG 33.800 - 140 Q N 118.944 - 141 T HN 8.010 - 141 T HA 4.270 - 141 T C 175.229 - 141 T CA 62.900 - 141 T CB 69.500 - 141 T N 115.044 - 142 E HN 8.260 - 142 E HA 4.290 - 142 E C 177.029 - 142 E CA 57.100 - 142 E CB 29.900 - 142 E CG 36.000 - 142 E N 123.044 - 143 L HN 8.040 - 143 L HA 4.270 - 143 L C 177.929 - 143 L CA 55.800 - 143 L CB 42.300 - 143 L CG 26.800 - 143 L N 122.444 - 144 E HN 8.080 - 144 E HA 4.190 - 144 E C 176.629 - 144 E CA 56.900 - 144 E CB 30.100 - 144 E CG 36.100 - 144 E N 120.544 - -S2 -3 0.869834514559 T -4 0.872931401757 K -5 0.878819440901 I -6 0.890002830735 D -7 0.900802364894 K -8 0.90362629586 E -9 0.904036699822 A -10 0.899590489918 C -11 0.887954493614 R -12 0.867357776677 A -13 0.850462247578 A -14 0.840165556183 Y -15 0.846551157023 N -16 0.83669661056 L -17 0.831460855806 V -18 0.830754848353 R -19 0.831650422815 D -20 0.819736638238 D -21 0.713242605557 G -22 0.655774212046 S -23 0.639285700481 A -24 0.733671107262 V -25 0.834808792224 I -26 0.915479336693 W -27 0.929654626097 V -28 0.932351515128 T -29 0.918741104263 F -30 0.901176369096 K -31 0.861746547424 Y -32 0.845937888004 D -33 0.840109811074 G -34 0.853820094337 S -35 0.856544865242 T -36 0.851861425785 I -37 0.84613980489 V -38 0.829174908766 P -39 0.831156425544 G -40 0.840031757552 E -41 0.85895772266 Q -42 0.858652317255 G -43 0.868681478539 A -44 0.88637007151 E -45 0.910752130511 Y -46 0.918752535931 Q -47 0.926823642049 H -48 0.934938302743 F -49 0.936517121819 I -50 0.922963145341 Q -51 0.904127965716 Q -52 0.890605645441 C -53 0.860418508809 T -54 0.85523061431 D -55 0.864184382707 D -56 0.904198408279 V -57 0.924355236786 R -58 0.929927576065 L -59 0.93172913045 F -60 0.934421195113 A -61 0.926638096799 F -62 0.895811573727 V -63 0.831205024193 R -64 0.785500500335 F -65 0.755826269607 T -66 0.747311578706 T -67 0.725987214507 G -68 0.707806363763 D -69 0.69924696775 A -72 0.659014713852 K -73 0.72048121715 R -74 0.798989154809 S -75 0.865209661239 K -76 0.901165587389 F -77 0.924254352094 A -78 0.925446923724 L -79 0.922028493239 I -80 0.910020673496 T -81 0.887837942075 W -82 0.85541479742 I -83 0.817134224105 G -84 0.795709382623 E -85 0.743547562463 N -86 0.733834953222 V -87 0.735344231161 S -88 0.800868606989 G -89 0.848152267514 L -90 0.886809595864 Q -91 0.888072695937 R -92 0.878862659376 A -93 0.862368627651 K -94 0.863480144103 T -95 0.86812993509 G -96 0.88103551989 T -97 0.889323744943 D -98 0.895058434501 K -99 0.904418426996 T -100 0.904383658498 L -101 0.909376996208 V -102 0.893193098012 K -103 0.894519596062 E -104 0.887124147949 V -105 0.887260946258 V -106 0.859988472941 Q -107 0.846534267841 N -108 0.849464375019 F -109 0.875743657218 A -110 0.893893857711 K -111 0.898556366099 E -112 0.886441794222 F -113 0.883221913309 V -114 0.880717732673 I -115 0.890467895161 S -116 0.892498564541 D -117 0.89597687176 R -118 0.887450761336 K -119 0.879017645807 E -120 0.878685735355 L -121 0.890644310718 E -122 0.904639995367 E -123 0.906617072707 N -124 0.909469489049 F -125 0.913352692619 I -126 0.918948541319 K -127 0.904210617788 S -128 0.879761484903 E -129 0.826336747602 L -133 0.270339573986 G -134 0.187443417255 G -135 0.147683423791 A -136 0.210022167284 N -137 0.325840709168 Y -138 0.502835998499 D -139 0.496685243693 A -140 0.503533613065 Q -141 0.497939373056 T -142 0.529207450433 E -143 0.51520951149 L -144 0.507310865315 E - -pH -5.00 diff --git a/train_model/shifts/6073.tab b/train_model/shifts/6073.tab deleted file mode 100644 index 5e065fe..0000000 --- a/train_model/shifts/6073.tab +++ /dev/null @@ -1,1095 +0,0 @@ -REMARK 5 S HN 8.270 35.673 17.686 -REMARK 5 S N 118.729 35.673 17.686 -REMARK 5 S CA 58.249 35.673 17.686 -REMARK 5 S C 173.899 35.673 17.686 -REMARK 5 S CB 63.669 35.673 17.686 -REMARK 6 A HN 8.250 30.713 17.686 -REMARK 6 A N 125.649 30.713 17.686 -REMARK 6 A CA 51.869 30.713 17.686 -REMARK 6 A C 177.429 30.713 17.686 -REMARK 6 A CB 19.429 30.713 17.686 -REMARK 6 A HA 4.439 30.713 17.686 -REMARK 28 E HN 8.800 30.203 17.686 -REMARK 28 E N 121.979 30.203 17.686 -REMARK 28 E CA 57.649 30.203 17.686 -REMARK 28 E C 176.069 30.203 17.686 -REMARK 28 E CB 29.349 30.203 17.686 -REMARK 28 E CG 34.430 30.203 17.686 -REMARK 28 E HA 4.229 30.203 17.686 -REMARK 29 S HN 8.060 36.967 17.686 -REMARK 29 S N 118.539 36.967 17.686 -REMARK 29 S CA 57.389 36.967 17.686 -REMARK 29 S C 175.439 36.967 17.686 -REMARK 29 S CB 63.559 36.967 17.686 -REMARK 29 S HA 4.229 36.967 17.686 -REMARK 30 D HN 8.750 40.777 17.686 -REMARK 30 D N 126.109 40.777 17.686 -REMARK 30 D CA 55.939 40.777 17.686 -REMARK 30 D C 175.909 40.777 17.686 -REMARK 30 D CB 40.299 40.777 17.686 -REMARK 30 D HA 4.469 40.777 17.686 -REMARK 31 D HN 8.310 39.823 17.686 -REMARK 31 D N 120.599 39.823 17.686 -REMARK 31 D CA 54.339 39.823 17.686 -REMARK 31 D C 174.149 39.823 17.686 -REMARK 31 D CB 40.829 39.823 17.686 -REMARK 31 D HA 4.759 39.823 17.686 -REMARK 32 E HN 7.580 34.397 17.686 -REMARK 32 E N 117.849 34.397 17.686 -REMARK 32 E CA 55.509 34.397 17.686 -REMARK 32 E C 175.619 34.397 17.686 -REMARK 32 E CB 32.079 34.397 17.686 -REMARK 32 E CG 33.120 34.397 17.686 -REMARK 32 E HA 4.569 34.397 17.686 - -DATA SEQUENCE VVETSAFGHH VQLVNREGKA VGFIEIKESD DEGLDIHISA NSLRPGASLG -DATA SEQUENCE FHIYEKGSCV RPDFESAGGP FNPLNKEHGF NNPMGHHAGD LPNLEVGADG -DATA SEQUENCE KVDVIMNAPD TSLKKGSKLN ILDEDGSAFI IHEQADDYLT NPSGNSGARI -DATA SEQUENCE VCGALLGNNE KQ -DATA SEQUENCE VCGALLGNNE KQ - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 V CA 62.149 - 1 V CB 32.729 - 2 V HN 8.120 - 2 V N 124.659 - 2 V CA 61.909 - 2 V C 175.799 - 2 V CB 32.429 - 3 E HN 8.480 - 3 E N 126.799 - 3 E CA 56.249 - 3 E C 176.459 - 3 E CB 30.089 - 4 T HN 8.150 - 4 T N 116.089 - 4 T CA 61.619 - 4 T C 174.429 - 4 T CB 69.399 - 7 F HN 8.220 - 7 F N 118.189 - 7 F CA 58.509 - 7 F C 176.099 - 7 F CB 40.089 - 7 F HA 4.319 - 8 G HN 8.260 - 8 G N 110.279 - 8 G CA 45.039 - 8 G C 172.479 - 9 H CA 56.059 - 9 H CB 32.729 - 10 H HN 7.920 - 10 H N 128.129 - 10 H CA 57.399 - 10 H C 175.619 - 10 H CB 30.629 - 10 H HA 4.879 - 11 V HN 9.180 - 11 V N 129.209 - 11 V CA 60.619 - 11 V C 174.729 - 11 V CB 35.329 - 11 V HA 4.279 - 12 Q HN 8.770 - 12 Q N 126.109 - 12 Q CA 55.779 - 12 Q C 174.979 - 12 Q CB 30.299 - 12 Q CG 34.389 - 12 Q HA 4.469 - 13 L HN 8.100 - 13 L N 123.699 - 13 L CA 53.279 - 13 L C 176.419 - 13 L CB 42.739 - 13 L CG 25.969 - 13 L HA 4.579 - 14 V HN 8.320 - 14 V N 120.259 - 14 V CA 59.059 - 14 V C 174.549 - 14 V CB 35.199 - 14 V HA 5.289 - 15 N HN 8.430 - 15 N N 121.979 - 15 N CA 50.269 - 15 N C 177.889 - 15 N CB 39.069 - 15 N HA 5.629 - 16 R HN 7.820 - 16 R N 115.779 - 16 R CA 60.089 - 16 R C 177.409 - 16 R CB 30.899 - 16 R HA 3.889 - 17 E HN 7.440 - 17 E N 115.439 - 17 E CA 56.369 - 17 E C 176.899 - 17 E CB 29.629 - 17 E CG 36.949 - 17 E HA 4.319 - 18 G HN 8.340 - 18 G N 108.209 - 18 G CA 44.899 - 18 G HA2 4.060 - 18 G HA3 3.420 - 18 G C 173.319 - 19 K HN 7.870 - 19 K N 122.669 - 19 K CA 55.129 - 19 K C 175.289 - 19 K CB 33.119 - 19 K CG 24.689 - 19 K HA 4.299 - 20 A HN 8.510 - 20 A N 127.479 - 20 A CA 52.099 - 20 A C 179.159 - 20 A CB 17.939 - 20 A HA 5.009 - 21 V HN 8.120 - 21 V N 116.129 - 21 V CA 60.239 - 21 V C 173.249 - 21 V CB 30.979 - 21 V HA 4.609 - 22 G HN 7.200 - 22 G N 105.119 - 22 G CA 44.619 - 22 G HA2 5.150 - 22 G HA3 3.750 - 22 G C 172.879 - 23 F HN 8.910 - 23 F N 119.569 - 23 F CA 55.739 - 23 F C 171.519 - 23 F CB 41.839 - 23 F HA 5.499 - 24 I HN 8.750 - 24 I N 117.849 - 24 I CA 58.209 - 24 I C 173.549 - 24 I CB 42.429 - 24 I HA 4.999 - 25 E HN 8.850 - 25 E N 122.669 - 25 E CA 54.249 - 25 E C 175.449 - 25 E CB 32.739 - 25 E CG 36.479 - 25 E HA 5.289 - 26 I HN 8.920 - 26 I N 120.949 - 26 I CA 60.779 - 26 I C 175.139 - 26 I CB 42.789 - 26 I HA 5.309 - 27 K HN 8.930 - 27 K N 124.729 - 27 K CA 54.209 - 27 K C 174.349 - 27 K CB 36.179 - 27 K HA 4.819 - 33 G HN 8.510 - 33 G N 110.619 - 33 G CA 46.069 - 33 G HA2 4.330 - 33 G HA3 4.080 - 33 G C 174.589 - 34 L HN 7.460 - 34 L N 122.669 - 34 L CA 52.959 - 34 L C 175.089 - 34 L CB 44.239 - 34 L CG 25.849 - 34 L HA 4.939 - 35 D HN 8.980 - 35 D N 121.289 - 35 D CA 53.259 - 35 D C 174.739 - 35 D CB 41.979 - 35 D HA 5.509 - 36 I HN 9.280 - 36 I N 122.319 - 36 I CA 59.269 - 36 I C 174.339 - 36 I CB 40.099 - 36 I HA 4.679 - 37 H HN 9.240 - 37 H N 125.759 - 37 H CA 51.789 - 37 H C 172.649 - 37 H HA 5.609 - 37 H CB 30.239 - 38 I N 126.799 - 38 I HN 8.880 - 38 I C 171.799 - 38 I CA 58.619 - 38 I HA 4.409 - 38 I CB 40.159 - 39 S HN 7.470 - 39 S N 119.909 - 39 S CA 54.469 - 39 S C 172.979 - 39 S CB 63.159 - 39 S HA 5.029 - 40 A HN 8.800 - 40 A N 126.799 - 40 A CA 50.059 - 40 A C 175.509 - 40 A CB 22.169 - 40 A HA 5.519 - 41 N HN 8.600 - 41 N N 117.159 - 41 N CA 51.259 - 41 N C 171.799 - 41 N CB 41.839 - 41 N HA 5.209 - 42 S HN 8.370 - 42 S N 104.769 - 42 S CA 58.419 - 42 S C 174.809 - 42 S CB 60.519 - 42 S HA 4.059 - 43 L HN 8.360 - 43 L N 120.949 - 43 L CA 52.049 - 43 L C 176.519 - 43 L CB 43.659 - 43 L CG 26.039 - 43 L HA 4.539 - 44 R HN 8.000 - 44 R N 123.359 - 44 R CA 54.599 - 44 R C 172.929 - 44 R CB 30.679 - 44 R HA 4.359 - 45 P CA 63.679 - 45 P C 178.619 - 45 P CB 31.979 - 45 P HA 4.149 - 46 G HN 6.950 - 46 G N 110.969 - 46 G CA 45.709 - 46 G HA2 3.860 - 46 G HA3 3.720 - 46 G C 173.549 - 47 A HN 7.330 - 47 A N 122.669 - 47 A CA 52.079 - 47 A C 175.359 - 47 A CB 20.759 - 47 A HA 4.219 - 48 S HN 7.390 - 48 S N 115.439 - 48 S CA 56.519 - 48 S C 173.889 - 48 S CB 63.459 - 48 S HA 5.409 - 49 L HN 8.960 - 49 L N 124.389 - 49 L CA 52.769 - 49 L C 175.909 - 49 L CB 44.049 - 49 L HA 4.399 - 50 G HN 8.300 - 50 G N 110.279 - 50 G CA 46.049 - 50 G HA2 4.820 - 50 G HA3 3.440 - 50 G C 171.819 - 51 F HN 10.250 - 51 F N 127.829 - 51 F CA 53.809 - 51 F C 174.309 - 51 F CB 41.459 - 51 F HA 6.199 - 52 H HN 9.010 - 52 H N 128.169 - 52 H CA 53.919 - 52 H CB 34.819 - 52 H HA 5.119 - 53 I HN 8.820 - 53 I N 121.289 - 53 I CA 60.549 - 53 I C 176.909 - 53 I CB 37.809 - 53 I HA 4.829 - 54 Y HN 9.860 - 54 Y N 131.269 - 54 Y CA 59.049 - 54 Y C 176.859 - 54 Y CB 40.959 - 54 Y HA 4.779 - 55 E HN 8.590 - 55 E N 117.509 - 55 E CA 58.589 - 55 E C 173.679 - 55 E CB 30.769 - 55 E HA 4.369 - 56 K HN 8.640 - 56 K N 122.319 - 56 K CA 55.169 - 56 K C 175.619 - 56 K CB 34.359 - 56 K CG 25.409 - 56 K HA 4.429 - 57 G HN 8.630 - 57 G N 110.969 - 57 G CA 47.339 - 57 G HA2 3.880 - 57 G HA3 3.020 - 57 G C 173.349 - 58 S HN 7.590 - 58 S N 118.189 - 58 S CA 56.839 - 58 S C 174.729 - 58 S CB 63.439 - 58 S HA 4.319 - 60 V CA 62.449 - 60 V C 176.009 - 60 V CB 31.539 - 60 V HA 4.189 - 61 R HN 8.630 - 61 R N 130.929 - 61 R CA 54.849 - 61 R C 173.909 - 61 R CB 28.829 - 61 R HA 3.069 - 62 P CA 62.889 - 62 P C 174.019 - 62 P CB 34.729 - 62 P CG 23.819 - 62 P HA 4.139 - 63 D HN 7.330 - 63 D N 113.719 - 63 D CA 53.969 - 63 D C 176.099 - 63 D CB 42.159 - 63 D HA 4.549 - 64 F HN 7.330 - 64 F N 110.619 - 64 F CA 57.759 - 64 F C 176.599 - 64 F CB 35.389 - 64 F HA 4.429 - 65 E HN 8.390 - 65 E N 122.669 - 65 E CA 58.649 - 65 E C 179.199 - 65 E CB 28.469 - 65 E CG 36.089 - 65 E HA 3.999 - 66 S HN 8.610 - 66 S N 116.819 - 66 S CA 62.019 - 66 S C 173.919 - 66 S CB 62.019 - 66 S HA 4.029 - 67 A HN 6.770 - 67 A N 125.079 - 67 A CA 52.939 - 67 A C 175.999 - 67 A CB 19.329 - 67 A HA 4.659 - 68 G HN 7.790 - 68 G N 102.359 - 68 G CA 44.889 - 68 G HA2 4.000 - 68 G HA3 3.730 - 68 G C 174.259 - 69 G HN 8.920 - 69 G N 106.839 - 69 G CA 44.309 - 69 G HA2 4.550 - 69 G HA3 3.760 - 69 G C 171.359 - 70 P C 176.309 - 71 F HN 8.250 - 71 F N 121.979 - 71 F CA 58.449 - 71 F C 173.789 - 71 F CB 38.559 - 71 F HA 4.409 - 72 N HN 8.950 - 72 N N 127.829 - 72 N CA 50.749 - 72 N C 173.989 - 72 N CB 38.359 - 72 N HA 5.009 - 73 P CA 63.839 - 73 P C 176.749 - 73 P CB 32.059 - 73 P HA 4.289 - 74 L HN 7.700 - 74 L N 115.099 - 74 L CA 53.359 - 74 L C 175.939 - 74 L CB 39.319 - 74 L CG 27.799 - 74 L HA 4.419 - 75 N HN 7.500 - 75 N N 115.779 - 75 N CA 54.619 - 75 N C 174.089 - 75 N CB 36.369 - 75 N HA 4.299 - 76 K HN 8.350 - 76 K N 118.539 - 76 K CA 53.399 - 76 K C 177.449 - 76 K CB 34.439 - 76 K CG 24.699 - 76 K HA 4.809 - 77 E HN 7.090 - 77 E N 115.099 - 77 E CA 55.709 - 77 E C 175.249 - 77 E CB 31.119 - 77 E CG 37.199 - 77 E HA 4.419 - 78 H HN 7.970 - 78 H N 116.469 - 78 H CA 57.169 - 78 H C 175.909 - 78 H CB 32.379 - 78 H HA 2.899 - 79 G HN 7.140 - 79 G N 109.929 - 79 G CA 44.629 - 79 G HA2 3.600 - 79 G HA3 2.680 - 79 G C 177.209 - 80 F HN 7.830 - 80 F N 126.799 - 80 F CA 60.079 - 80 F C 176.699 - 80 F CB 39.249 - 80 F HA 3.969 - 81 N HN 8.830 - 81 N N 112.689 - 81 N CA 52.109 - 81 N C 173.929 - 81 N CB 37.929 - 81 N HA 4.969 - 82 N HN 7.450 - 82 N N 122.669 - 82 N CA 49.499 - 82 N C 175.799 - 82 N CB 40.149 - 82 N HA 4.809 - 83 P CA 64.669 - 83 P C 177.669 - 83 P CB 31.849 - 83 P CG 27.219 - 83 P HA 4.409 - 84 M HN 8.000 - 84 M N 114.409 - 84 M CA 53.389 - 84 M C 177.069 - 84 M CB 30.719 - 84 M CG 32.579 - 84 M HA 4.749 - 85 G HN 8.140 - 85 G N 109.589 - 85 G CA 42.589 - 85 G HA2 4.300 - 85 G HA3 3.560 - 85 G C 172.489 - 86 H HN 7.130 - 86 H N 115.109 - 86 H CA 54.279 - 86 H C 173.289 - 86 H CB 30.249 - 86 H HA 4.929 - 87 H HN 6.660 - 87 H N 118.879 - 87 H CA 54.609 - 87 H C 176.669 - 87 H CB 29.589 - 87 H HA 4.309 - 88 A HN 8.030 - 88 A N 127.479 - 88 A CA 54.739 - 88 A C 176.419 - 88 A CB 18.269 - 88 A HA 4.299 - 89 G HN 7.410 - 89 G N 95.479 - 89 G CA 45.329 - 89 G HA2 4.070 - 89 G HA3 3.500 - 89 G C 171.539 - 90 D HN 7.250 - 90 D N 122.669 - 90 D CA 55.539 - 90 D C 173.209 - 90 D CB 39.459 - 90 D HA 4.159 - 91 L HN 6.920 - 91 L N 123.009 - 91 L CA 51.959 - 91 L C 173.929 - 91 L CB 42.389 - 91 L CG 26.499 - 91 L HA 5.159 - 92 P CA 62.429 - 92 P C 173.669 - 92 P CB 31.779 - 92 P HA 4.809 - 93 N HN 8.250 - 93 N N 114.059 - 93 N CA 53.619 - 93 N C 177.259 - 93 N CB 39.249 - 93 N HA 5.059 - 94 L HN 9.450 - 94 L N 121.979 - 94 L CA 53.499 - 94 L C 175.989 - 94 L CB 43.359 - 94 L CG 26.209 - 94 L HA 4.309 - 95 E HN 8.620 - 95 E N 122.319 - 95 E CA 54.079 - 95 E C 175.459 - 95 E CB 28.139 - 95 E CG 34.729 - 95 E HA 4.879 - 96 V HN 8.720 - 96 V N 127.139 - 96 V CA 62.799 - 96 V C 178.139 - 96 V CB 31.549 - 96 V HA 3.529 - 97 G HN 8.330 - 97 G N 113.719 - 97 G CA 44.889 - 97 G HA2 4.280 - 97 G HA3 4.110 - 97 G C 176.259 - 98 A CA 54.409 - 98 A C 176.999 - 98 A CB 17.999 - 98 A HA 4.099 - 99 D HN 8.190 - 99 D N 113.719 - 99 D CA 52.009 - 99 D C 177.589 - 99 D CB 40.039 - 99 D HA 4.499 - 100 G HN 7.930 - 100 G N 108.209 - 100 G CA 46.459 - 100 G HA2 4.010 - 100 G HA3 3.340 - 100 G C 171.959 - 101 K HN 7.100 - 101 K N 114.749 - 101 K CA 54.339 - 101 K C 176.359 - 101 K CB 35.299 - 101 K CG 25.799 - 101 K HA 5.189 - 102 V HN 8.330 - 102 V N 118.539 - 102 V CA 60.119 - 102 V C 175.819 - 102 V CB 35.759 - 102 V HA 4.349 - 103 D HN 8.500 - 103 D N 127.139 - 103 D CA 53.769 - 103 D C 174.959 - 103 D CB 40.949 - 103 D HA 5.649 - 104 V HN 8.630 - 104 V N 121.289 - 104 V CA 59.789 - 104 V C 172.969 - 104 V CB 36.309 - 104 V HA 4.759 - 105 I HN 8.130 - 105 I N 124.729 - 105 I CA 59.619 - 105 I C 175.749 - 105 I CB 39.029 - 105 I HA 5.309 - 106 M HN 9.250 - 106 M N 125.759 - 106 M CA 53.439 - 106 M C 173.339 - 106 M CB 36.359 - 106 M CG 30.999 - 106 M HA 4.929 - 107 N HN 8.710 - 107 N N 121.629 - 107 N CA 53.069 - 107 N C 172.749 - 107 N CB 42.339 - 107 N HA 5.509 - 108 A HN 9.270 - 108 A N 129.549 - 108 A CA 48.609 - 108 A C 175.759 - 108 A CB 19.649 - 108 A HA 5.109 - 109 P CA 64.939 - 109 P C 176.379 - 109 P CB 32.249 - 109 P CG 26.749 - 109 P HA 4.309 - 110 D HN 8.390 - 110 D N 119.569 - 110 D CA 53.299 - 110 D C 172.459 - 110 D CB 40.839 - 110 D HA 5.019 - 111 T HN 6.680 - 111 T N 99.949 - 111 T CA 59.839 - 111 T C 173.749 - 111 T CB 73.379 - 111 T HA 5.019 - 112 S HN 7.230 - 112 S N 112.339 - 112 S CA 56.249 - 112 S C 171.979 - 112 S CB 65.319 - 112 S HA 4.369 - 113 L HN 9.060 - 113 L N 123.699 - 113 L CA 53.979 - 113 L C 177.689 - 113 L CB 42.299 - 113 L HA 4.909 - 114 K HN 8.460 - 114 K N 122.669 - 114 K CA 55.929 - 114 K C 176.299 - 114 K CB 32.429 - 114 K CG 24.519 - 114 K HA 4.149 - 115 K HN 8.360 - 115 K N 125.419 - 115 K CA 58.039 - 115 K C 178.059 - 115 K CB 31.859 - 115 K CG 24.829 - 115 K HA 4.139 - 116 G CA 44.769 - 116 G HA2 4.260 - 116 G HA3 3.760 - 116 G C 174.489 - 117 S HN 7.590 - 117 S N 114.409 - 117 S CA 56.819 - 117 S C 177.779 - 117 S CB 63.559 - 117 S HA 4.549 - 118 K CA 58.249 - 118 K C 176.419 - 118 K CB 32.069 - 118 K CG 24.829 - 118 K HA 4.159 - 119 L HN 8.020 - 119 L N 115.779 - 119 L CA 53.229 - 119 L C 175.119 - 119 L CB 39.349 - 119 L CG 26.529 - 119 L HA 4.309 - 120 N HN 6.790 - 120 N N 115.439 - 120 N CA 52.329 - 120 N C 176.519 - 120 N CB 38.599 - 120 N HA 4.359 - 121 I HN 8.380 - 121 I N 118.189 - 121 I CA 60.479 - 121 I C 176.439 - 121 I CB 38.609 - 121 I HA 3.809 - 122 L HN 7.970 - 122 L N 132.989 - 122 L CA 51.519 - 122 L C 175.549 - 122 L CB 41.769 - 122 L CG 26.859 - 122 L HA 4.529 - 123 D HN 6.870 - 123 D N 120.599 - 123 D CA 51.649 - 123 D C 176.909 - 123 D CB 39.089 - 123 D HA 4.519 - 124 E CA 60.559 - 124 E C 177.239 - 124 E CB 28.909 - 124 E CG 36.599 - 124 E HA 3.969 - 125 D HN 7.430 - 125 D N 112.689 - 125 D CA 51.589 - 125 D C 177.369 - 125 D CB 40.149 - 125 D HA 4.759 - 126 G HN 7.530 - 126 G N 110.969 - 126 G CA 44.919 - 126 G HA2 4.630 - 126 G HA3 3.650 - 126 G C 172.939 - 127 S HN 8.600 - 127 S N 113.719 - 127 S CA 57.649 - 127 S C 169.799 - 127 S CB 66.569 - 127 S HA 4.659 - 128 A HN 7.920 - 128 A N 123.699 - 128 A CA 49.689 - 128 A C 175.609 - 128 A CB 22.259 - 128 A HA 5.499 - 129 F HN 9.240 - 129 F N 121.979 - 129 F CA 57.189 - 129 F C 174.229 - 129 F CB 40.969 - 129 F HA 4.569 - 130 I HN 8.780 - 130 I N 123.699 - 130 I CA 58.719 - 130 I C 174.429 - 130 I CB 40.749 - 130 I HA 5.329 - 131 I HN 8.060 - 131 I N 125.079 - 131 I CA 59.629 - 131 I C 175.199 - 131 I CB 39.559 - 131 I HA 5.249 - 132 H HN 9.460 - 132 H N 129.209 - 132 H CA 55.889 - 132 H C 173.699 - 132 H CB 31.879 - 132 H HA 5.329 - 133 E HN 8.130 - 133 E N 114.409 - 133 E CA 57.889 - 133 E C 175.609 - 133 E CB 31.499 - 133 E CG 36.129 - 133 E HA 4.089 - 134 Q HN 8.480 - 134 Q N 116.129 - 134 Q CA 52.979 - 134 Q C 173.959 - 134 Q CB 30.089 - 134 Q CG 32.309 - 134 Q HA 4.689 - 135 A HN 7.670 - 135 A N 122.669 - 135 A CA 53.199 - 135 A C 176.089 - 135 A CB 18.779 - 135 A HA 3.749 - 136 D HN 8.490 - 136 D N 121.289 - 136 D CA 52.559 - 136 D C 176.989 - 136 D CB 43.069 - 136 D HA 4.649 - 137 D HN 9.760 - 137 D N 128.519 - 137 D CA 53.839 - 137 D C 176.389 - 137 D CB 39.189 - 137 D HA 4.059 - 138 Y HN 10.090 - 138 Y N 114.749 - 138 Y CA 54.999 - 138 Y C 175.569 - 138 Y CB 35.039 - 138 Y HA 4.379 - 139 L HN 9.110 - 139 L N 118.879 - 139 L CA 57.409 - 139 L C 175.649 - 139 L CB 47.829 - 139 L CG 26.379 - 139 L HA 4.579 - 140 T HN 9.920 - 140 T N 118.189 - 140 T CA 63.899 - 140 T C 174.409 - 140 T CB 68.479 - 140 T HA 3.989 - 141 N HN 9.060 - 141 N N 125.419 - 141 N CA 51.699 - 141 N C 175.049 - 141 N CB 40.279 - 141 N HA 4.909 - 142 P CA 64.089 - 142 P C 176.499 - 142 P CB 35.029 - 143 S HN 7.890 - 143 S N 116.419 - 143 S CA 57.049 - 143 S C 174.019 - 143 S CB 64.599 - 143 S HA 3.779 - 144 G HN 8.490 - 144 G N 113.029 - 144 G CA 46.639 - 144 G HA2 4.370 - 144 G HA3 4.130 - 144 G C 174.479 - 145 N HN 8.600 - 145 N N 112.339 - 145 N CA 53.399 - 145 N C 175.389 - 145 N CB 36.999 - 145 N HA 4.279 - 146 S HN 6.830 - 146 S N 109.929 - 146 S CA 58.699 - 146 S C 174.199 - 146 S CB 63.539 - 146 S HA 3.979 - 147 G HN 7.880 - 147 G N 108.209 - 147 G CA 45.109 - 147 G HA2 4.020 - 147 G HA3 3.640 - 147 G C 175.769 - 148 A HN 9.070 - 148 A N 125.079 - 148 A CA 52.519 - 148 A C 176.719 - 148 A CB 19.059 - 148 A HA 4.209 - 149 R HN 8.380 - 149 R N 119.909 - 149 R CA 55.819 - 149 R C 175.809 - 149 R CB 29.679 - 149 R HA 3.629 - 150 I HN 8.720 - 150 I N 116.469 - 150 I CA 62.239 - 150 I C 175.279 - 150 I CB 40.219 - 150 I HA 4.829 - 151 V HN 7.600 - 151 V N 121.629 - 151 V CA 60.289 - 151 V C 173.079 - 151 V CB 36.129 - 151 V HA 4.739 - 152 C HN 8.490 - 152 C N 126.869 - 152 C CA 54.539 - 152 C C 172.819 - 152 C CB 36.839 - 152 C HA 5.159 - 153 G HN 9.090 - 153 G N 116.819 - 153 G CA 46.689 - 153 G HA2 4.790 - 153 G HA3 3.150 - 153 G C 171.409 - 154 A HN 8.850 - 154 A N 129.209 - 154 A CA 51.509 - 154 A C 174.139 - 154 A CB 19.559 - 154 A HA 4.619 - 155 L HN 9.010 - 155 L N 127.479 - 155 L CA 53.789 - 155 L C 173.549 - 155 L CB 43.279 - 155 L CG 26.649 - 155 L HA 4.639 - 156 L HN 8.130 - 156 L N 126.449 - 156 L CA 54.379 - 156 L C 176.869 - 156 L CB 44.319 - 156 L CG 26.889 - 156 L HA 4.459 - 157 G HN 8.430 - 157 G N 108.209 - 157 G CA 44.729 - 157 G HA2 4.010 - 157 G HA3 3.680 - 157 G C 173.489 - 158 N HN 8.110 - 158 N N 118.539 - 158 N CA 52.999 - 158 N HA 4.719 - 158 N CB 38.969 - -S2 -1 0.306785120918 V -2 0.315896054866 V -3 0.350317840007 E -4 0.422433565637 T -7 0.624267852781 F -8 0.694629181408 G -9 0.77891914662 H -10 0.822696777555 H -11 0.81529350817 V -12 0.81169117346 Q -13 0.83525115412 L -14 0.882047535889 V -15 0.893448973899 N -16 0.854630888999 R -17 0.772875681955 E -18 0.730089978665 G -19 0.741988330871 K -20 0.804930136084 A -21 0.869053710089 V -22 0.898865526683 G -23 0.917950760059 F -24 0.919903785417 I -25 0.911678231368 E -26 0.901438776051 I -27 0.894404963142 K -33 0.762253509669 G -34 0.828890132397 L -35 0.860460478677 D -36 0.894098235885 I -37 0.907601238251 H -38 0.916797215357 I -39 0.916090865439 S -40 0.908718517483 A -41 0.887191956267 N -42 0.835998799252 S -43 0.780055881558 L -44 0.71749853686 R -45 0.711837565065 P -46 0.739845108655 G -47 0.806235627743 A -48 0.849414101956 S -49 0.879841842994 L -50 0.901636223452 G -51 0.918729437756 F -52 0.900521086405 H -53 0.876183709169 I -54 0.844469943517 Y -55 0.837918366756 E -56 0.824774855921 K -57 0.813891953925 G -58 0.752661939516 S -60 0.756492023609 V -61 0.826732544059 R -62 0.848611235826 P -63 0.855533986635 D -64 0.852156674106 F -65 0.856221618561 E -66 0.832448100498 S -67 0.792743000209 A -68 0.734661505816 G -69 0.715964883986 G -70 0.714748171801 P -71 0.727191097634 F -72 0.747134311128 N -73 0.771129383879 P -74 0.821937172933 L -75 0.840204328029 N -76 0.865986735833 K -77 0.87655351433 E -78 0.901529042754 H -79 0.898471119178 G -80 0.883157653567 F -81 0.840777358753 N -82 0.815112610116 N -83 0.801920815658 P -84 0.817534076315 M -85 0.832305955921 G -86 0.836517409675 H -87 0.841758323215 H -88 0.84915076059 A -89 0.869116621813 G -90 0.882039698637 D -91 0.879239830442 L -92 0.86391204487 P -93 0.837215273883 N -94 0.824458337488 L -95 0.813994408299 E -96 0.809891852261 V -97 0.802583095352 G -98 0.805516844048 A -99 0.823967207368 D -100 0.84013956741 G -101 0.856046641721 K -102 0.863001496749 V -103 0.87926607543 D -104 0.894133558012 V -105 0.896495153706 I -106 0.891667805739 M -107 0.866901682568 N -108 0.841618214269 A -109 0.831745688974 P -110 0.848336639749 D -111 0.875762985404 T -112 0.857444654194 S -113 0.797514582967 L -114 0.717302734494 K -115 0.707327355945 K -116 0.723100747134 G -117 0.786235527777 S -118 0.807758254428 K -119 0.826431209255 L -120 0.832668639061 N -121 0.834589698446 I -122 0.855194783517 L -123 0.864319953649 D -124 0.878902804234 E -125 0.870698313552 D -126 0.877331751749 G -127 0.879734918488 S -128 0.895066353099 A -129 0.894162728884 F -130 0.899923771829 I -131 0.885523029656 I -132 0.875313202147 H -133 0.859120106536 E -134 0.850582475832 Q -135 0.846152481245 A -136 0.850737797462 D -137 0.867901755203 D -138 0.881310111813 Y -139 0.876469845328 L -140 0.84661285134 T -141 0.816798674782 N -142 0.792945356251 P -143 0.786805292998 S -144 0.784853906205 G -145 0.787213538588 N -146 0.774834738 S -147 0.744519062564 G -148 0.741808747284 A -149 0.776540358406 R -150 0.84777939623 I -151 0.899575091195 V -152 0.916410724786 C -153 0.916663405878 G -154 0.897086139465 A -155 0.856255684249 L -156 0.731167393014 L -157 0.589194108067 G -158 0.514545783532 N - -pH -7.50 diff --git a/train_model/shifts/6074.tab b/train_model/shifts/6074.tab deleted file mode 100644 index 9ae91a9..0000000 --- a/train_model/shifts/6074.tab +++ /dev/null @@ -1,1424 +0,0 @@ -REMARK SHIFT outlier: 26 T C, SPARTA prediction error 7.882 ppm - -DATA SEQUENCE GAMDPEFMFK HIIARTPARS LVDGLTSSHL GKPDYAKALE QHNAYIEALQ -DATA SEQUENCE TCDVDITLLP PDERFPDSVF VEDPVLCTSR CAIITRPGAE SRRGETEIIE -DATA SEQUENCE ETVQHFYPGK VERIEAPGTV EAGDIMMVGD HFYIGESART NAEGARQMIA -DATA SEQUENCE ILEKHGLSGS VVRLEKVLHL KTGLAYLEHN NLLAAGEFVS KPEFQDFNII -DATA SEQUENCE EIPEEESYAA NCIWVNERVI MPAGYPRTRE KIARLGYRVI EVDTSEYRKI -DATA SEQUENCE DGGVSCMSLR F - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 9 F N 120.438 - 9 F HN 9.510 - 9 F CA 55.608 - 9 F C 175.779 - 9 F CB 39.987 - 10 K N 121.027 - 10 K HN 9.566 - 10 K CA 56.879 - 10 K C 176.425 - 10 K CB 35.542 - 11 H N 120.134 - 11 H HN 8.709 - 11 H CA 54.708 - 11 H C 172.175 - 11 H CB 33.087 - 12 I N 117.017 - 12 I HN 8.021 - 12 I CA 56.474 - 12 I C 177.381 - 12 I CB 40.095 - 13 I N 125.436 - 13 I HN 8.559 - 13 I CA 60.121 - 13 I C 174.077 - 13 I CB 40.973 - 14 A N 129.338 - 14 A HN 8.914 - 14 A CA 50.882 - 14 A C 174.095 - 14 A CB 23.930 - 15 R N 122.812 - 15 R HN 9.799 - 15 R CA 55.832 - 15 R C 172.103 - 15 R CB 33.769 - 16 T N 124.813 - 16 T HN 7.882 - 16 T CA 61.997 - 16 T CB 71.535 - 17 P CA 61.977 - 17 P C 174.837 - 17 P CB 32.411 - 18 A N 126.998 - 18 A HN 8.150 - 18 A CA 50.703 - 18 A C 177.979 - 18 A CB 19.710 - 19 R N 125.880 - 19 R HN 10.346 - 19 R CA 59.662 - 19 R C 180.147 - 19 R CB 28.366 - 20 S N 114.174 - 20 S HN 8.919 - 20 S CA 59.198 - 20 S C 175.764 - 20 S CB 63.410 - 21 L N 125.889 - 21 L HN 7.826 - 21 L CA 58.776 - 21 L C 177.978 - 21 L CB 42.917 - 22 V N 109.275 - 22 V HN 7.053 - 22 V CA 62.999 - 22 V C 176.201 - 22 V CB 31.461 - 23 D N 121.117 - 23 D HN 7.695 - 23 D CA 54.951 - 23 D C 176.999 - 23 D CB 41.442 - 24 G N 108.927 - 24 G HN 7.941 - 24 G CA 45.707 - 24 G C 174.062 - 25 L N 123.102 - 25 L HN 8.707 - 25 L CA 55.818 - 25 L C 177.953 - 25 L CB 42.085 - 26 T N 115.197 - 26 T HN 8.215 - 26 T CA 61.527 - 26 T CB 70.299 - 27 S N 119.111 - 27 S HN 8.590 - 27 S CA 58.449 - 27 S CB 64.658 - 29 H CA 57.495 - 29 H C 176.084 - 29 H CB 30.105 - 30 L N 121.165 - 30 L HN 7.992 - 30 L CA 55.282 - 30 L C 177.559 - 30 L CB 42.563 - 31 G N 107.921 - 31 G HN 7.760 - 31 G CA 44.266 - 31 G C 174.363 - 32 K N 120.044 - 32 K HN 8.326 - 32 K CA 54.177 - 32 K CB 32.988 - 33 P CA 62.808 - 33 P C 174.091 - 33 P CB 31.984 - 34 D N 124.758 - 34 D HN 8.928 - 34 D CA 52.658 - 34 D C 176.309 - 34 D CB 43.523 - 35 Y N 128.114 - 35 Y HN 9.000 - 35 Y CA 62.581 - 35 Y C 175.432 - 35 Y CB 38.525 - 36 A N 121.151 - 36 A HN 8.209 - 36 A CA 55.640 - 36 A C 181.862 - 36 A CB 17.724 - 37 K N 120.080 - 37 K HN 8.153 - 37 K CA 58.639 - 37 K C 178.430 - 37 K CB 32.113 - 38 A N 124.023 - 38 A HN 8.804 - 38 A CA 55.054 - 38 A C 183.048 - 38 A CB 16.528 - 39 L N 126.551 - 39 L HN 8.865 - 39 L CA 58.475 - 39 L C 178.556 - 39 L CB 41.156 - 40 E N 121.389 - 40 E HN 7.634 - 40 E CA 59.861 - 40 E C 180.578 - 40 E CB 29.526 - 41 Q N 120.377 - 41 Q HN 8.725 - 41 Q CA 59.100 - 41 Q C 179.332 - 41 Q CB 27.833 - 42 H N 123.168 - 42 H HN 8.484 - 42 H CA 63.203 - 42 H C 177.587 - 42 H CB 31.372 - 43 N N 117.025 - 43 N HN 8.629 - 43 N CA 56.702 - 43 N C 178.118 - 43 N CB 38.216 - 44 A N 123.180 - 44 A HN 8.206 - 44 A CA 55.182 - 44 A C 180.406 - 44 A CB 18.258 - 45 Y N 123.556 - 45 Y HN 8.092 - 45 Y CA 61.328 - 45 Y C 176.048 - 45 Y CB 38.168 - 46 I N 120.119 - 46 I HN 8.243 - 46 I CA 62.516 - 46 I C 178.254 - 46 I CB 34.944 - 48 A N 121.258 - 48 A HN 7.723 - 48 A CA 54.920 - 48 A C 181.640 - 48 A CB 18.439 - 49 L N 122.036 - 49 L HN 7.851 - 49 L CA 58.307 - 49 L C 178.600 - 49 L CB 41.545 - 50 Q N 117.290 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65.879 - 232 I C 179.175 - 232 I CB 38.661 - 233 A N 123.031 - 233 A HN 8.866 - 233 A CA 55.307 - 233 A C 182.696 - 233 A CB 18.084 - 236 G N 105.521 - 236 G HN 7.805 - 236 G CA 45.165 - 236 G C 174.280 - 237 Y N 117.270 - 237 Y HN 6.453 - 237 Y CA 57.992 - 237 Y C 175.825 - 237 Y CB 40.065 - 238 R N 123.117 - 238 R HN 7.820 - 238 R CA 56.227 - 238 R C 175.001 - 238 R CB 30.438 - 239 V N 127.787 - 239 V HN 8.434 - 239 V CA 62.444 - 239 V C 176.138 - 239 V CB 32.863 - 240 I N 131.381 - 240 I HN 9.266 - 240 I CA 61.046 - 240 I C 174.751 - 240 I CB 40.527 - 241 E N 125.869 - 241 E HN 8.628 - 241 E CA 55.006 - 241 E C 176.987 - 241 E CB 32.712 - 242 V N 120.354 - 242 V HN 8.916 - 242 V CA 59.518 - 242 V C 175.102 - 242 V CB 34.437 - 243 D N 128.077 - 243 D HN 9.058 - 243 D CA 54.711 - 243 D C 176.623 - 243 D CB 40.353 - 244 T N 115.761 - 244 T HN 8.305 - 244 T CA 60.812 - 244 T C 178.063 - 244 T CB 68.137 - 245 S N 120.419 - 245 S HN 8.400 - 245 S CA 62.698 - 245 S C 177.052 - 245 S CB 62.682 - 246 E N 122.597 - 246 E HN 9.606 - 246 E CA 58.642 - 246 E C 176.740 - 246 E CB 28.693 - 247 Y N 116.506 - 247 Y HN 7.102 - 247 Y CA 60.942 - 247 Y C 179.496 - 247 Y CB 38.008 - 248 R N 125.068 - 248 R HN 8.279 - 248 R CA 59.684 - 248 R C 179.235 - 248 R CB 29.511 - 249 K N 115.736 - 249 K HN 6.875 - 249 K CA 59.624 - 249 K C 177.286 - 249 K CB 33.448 - 250 I N 110.813 - 250 I HN 7.212 - 250 I CA 60.402 - 250 I C 173.979 - 250 I CB 36.878 - 251 D N 113.835 - 251 D HN 7.521 - 251 D CA 56.277 - 251 D C 174.978 - 251 D CB 39.410 - 252 G N 104.935 - 252 G HN 8.304 - 252 G CA 45.146 - 252 G C 173.224 - 253 G N 110.081 - 253 G HN 6.892 - 253 G CA 44.296 - 253 G C 173.836 - 254 V N 114.185 - 254 V HN 8.399 - 254 V CA 65.959 - 254 V C 180.345 - 254 V CB 32.480 - 255 S N 123.576 - 255 S HN 10.433 - 255 S CA 62.446 - 255 S C 176.855 - 255 S CB 60.903 - 257 M N 110.878 - 257 M HN 6.571 - 257 M CA 56.384 - 257 M C 175.077 - 257 M CB 36.381 - 258 S N 109.212 - 258 S HN 7.615 - 258 S CA 58.985 - 258 S C 173.162 - 258 S CB 66.536 - 259 L N 120.541 - 259 L HN 8.663 - 259 L CA 54.481 - 259 L C 175.723 - 259 L CB 44.456 - 260 R N 123.004 - 260 R HN 9.405 - 260 R CA 54.576 - 260 R C 173.348 - 260 R CB 30.995 - -S2 -9 0.819069981209 F -10 0.836649715548 K -11 0.862166825558 H -12 0.889054267384 I -13 0.900010624804 I -14 0.911937775116 A -15 0.910562796723 R -16 0.893943819578 T -17 0.885112107234 P -18 0.877620787666 A -19 0.890425355367 R -20 0.857096511867 S -21 0.848137351909 L -22 0.816773143418 V -23 0.800550024681 D -24 0.664044476588 G -25 0.551120580854 L -26 0.52345654884 T -27 0.598683246044 S -29 0.754617394301 H -30 0.706121479169 L -31 0.702392505256 G -32 0.727907807763 K -33 0.80907453749 P -34 0.860835831593 D -35 0.891574112087 Y -36 0.908963615029 A -37 0.909584477666 K -38 0.918068140478 A -39 0.917868891237 L -40 0.930559204262 E -41 0.93427086397 Q -42 0.939843349327 H -43 0.920458464419 N -44 0.894840387794 A -45 0.871975071128 Y -46 0.875310275223 I -48 0.892090873929 A -49 0.865620105573 L -50 0.8403989789 Q -51 0.829825275362 T -52 0.858757252058 C -53 0.889907678345 D -54 0.903529326771 V -55 0.873262283921 D -56 0.849971471718 I -57 0.84560267591 T -58 0.850393615102 L -59 0.846171134158 L -61 0.827056548453 P -62 0.822785739028 D -63 0.814928374181 E -64 0.802441600728 R -65 0.818287166407 F -66 0.84520172312 P -67 0.862352576781 D -68 0.861427350796 S -69 0.853641761274 V -70 0.866898251451 F -71 0.886114642646 V -72 0.91393012875 E -73 0.936489857856 D -74 0.937871479677 P -75 0.929880988128 V -76 0.896701268731 L -77 0.87092222026 C -78 0.849024612149 T -79 0.858544627311 S -80 0.872830563396 R -81 0.891689080296 C -82 0.888280736887 A -83 0.876769919075 I -84 0.863838425682 I -85 0.859390440856 T -86 0.856352523438 R -87 0.840463490264 P -88 0.845788570961 G -89 0.853357129913 A -90 0.878917337015 E -91 0.879859711885 S -92 0.8818471813 R -93 0.886131282154 R -94 0.890176847225 G -95 0.903256811046 E -96 0.906758717612 T -97 0.906499865625 E -98 0.898761922885 I -99 0.899269985307 I -100 0.912176461083 E -101 0.92407285922 E -102 0.926048480399 T -103 0.91640718851 V -104 0.903751653772 Q -106 0.869151141722 F -107 0.849545373583 Y -108 0.849975970705 P -109 0.833235366162 G -110 0.8254762394 K -111 0.808758606913 V -112 0.834462078381 E -113 0.862514153962 R -114 0.891029605016 I -115 0.875387210476 E -116 0.847288441804 A -117 0.8233341126 P -118 0.83276086849 G -119 0.847942097953 T -120 0.861979470197 V -121 0.848359911928 E -122 0.850577330898 A -123 0.853250440772 G -124 0.873413150232 D -125 0.878716441832 I -126 0.884217969076 M -127 0.873539623529 M -128 0.874371559703 V -129 0.872487149144 G -130 0.870620028822 D -131 0.83431974117 H -132 0.804325553067 F -133 0.801242278078 Y -134 0.821478817771 I -135 0.845014233739 G -136 0.828029776955 E -137 0.822157592495 S -138 0.783560562593 A -139 0.771788418402 R -140 0.777668901893 T -141 0.819665543424 N -142 0.858998859232 A -143 0.862694934345 E -144 0.871898352648 G -145 0.884381163368 A -146 0.901931778315 R -147 0.90285053074 Q -148 0.901016434949 M -149 0.906108190108 I -150 0.914763558955 A -151 0.921743722083 I -152 0.921444421946 L -153 0.914023618177 E -154 0.879710227822 K -155 0.852143748057 H -156 0.826699156233 G -157 0.832957475974 L -158 0.830197143277 S -159 0.826512079436 G -160 0.82795592647 S -161 0.824739284325 V -162 0.822837221397 V -163 0.814667844188 R -164 0.825761340364 L -165 0.855687788513 E -166 0.868433911156 K -167 0.89080046441 V -168 0.898778108361 L -169 0.922762162421 H -170 0.923780855858 L -171 0.925572286438 K -172 0.924912873467 T -173 0.923509297073 G -174 0.912769869512 L -175 0.894080723305 A -176 0.893600748263 Y -177 0.89712802588 L -178 0.907455572574 E -179 0.883302577199 H -180 0.881967880303 N -181 0.875306138523 N -182 0.894080467401 L -183 0.891063737908 L -184 0.901933394334 A -185 0.899886192839 A -186 0.893936438701 G -187 0.877264986485 E -188 0.868025342231 F -189 0.861925107144 V -190 0.857706034418 S -191 0.868773912265 K -192 0.884313308286 P -193 0.899994993076 E -194 0.892700591964 F -195 0.875804565948 Q -196 0.84561337083 D -197 0.756638546254 F -198 0.744516798317 N -199 0.73500091342 I -200 0.81622750307 I -201 0.820139900833 E -202 0.862848980691 I -203 0.871925315237 P -204 0.897031056337 E -205 0.891262590238 E -206 0.878030401297 E -207 0.881448000751 S -208 0.881121719928 Y -209 0.890921529876 A -210 0.886818865417 A -211 0.890145082566 N -212 0.887422146205 C -213 0.873707643437 I -214 0.859250791753 W -215 0.870674546386 V -216 0.893027747787 N -217 0.911662820344 E -218 0.887471128665 R -219 0.876860069059 V -220 0.864548656218 I -221 0.85310319903 M -222 0.773617307621 P -223 0.723633017103 A -224 0.731325837099 G -225 0.813683252319 Y -226 0.904920122282 P -227 0.941719334232 R -228 0.946323745566 T -229 0.934846527528 R -230 0.926838526867 E -231 0.923266667907 K -232 0.924226445022 I -233 0.918227163987 A -236 0.772398345904 G -237 0.732064883881 Y -238 0.719281377037 R -239 0.748679461957 V -240 0.795683356517 I -241 0.83180807143 E -242 0.862905546718 V -243 0.875061149333 D -244 0.888247164816 T -245 0.900301529313 S -246 0.908202848645 E -247 0.914350322476 Y -248 0.910398639352 R -249 0.906818950308 K -250 0.894160587892 I -251 0.872119130016 D -252 0.857379140074 G -253 0.86964510604 G -254 0.90202217862 V -255 0.928554585021 S -257 0.903120267006 M -258 0.879099247974 S -259 0.862904344828 L -260 0.858271729853 R - -pH -7.00 diff --git a/train_model/shifts/6075.tab b/train_model/shifts/6075.tab deleted file mode 100644 index 9b6bb30..0000000 --- a/train_model/shifts/6075.tab +++ /dev/null @@ -1,983 +0,0 @@ -REMARK 3 N HN 8.450 29.267 16.185 -REMARK 3 N HA 4.979 29.267 16.185 -REMARK 3 N C 174.590 29.267 16.185 -REMARK 3 N CA 53.540 29.267 16.185 -REMARK 3 N CB 40.290 29.267 16.185 -REMARK 3 N N 119.930 29.267 16.185 -REMARK 29 G HN 8.240 28.983 16.185 -REMARK 29 G HA2 4.300 28.983 16.185 -REMARK 29 G HA3 4.300 28.983 16.185 -REMARK 29 G C 174.480 28.983 16.185 -REMARK 29 G CA 45.530 28.983 16.185 -REMARK 29 G N 107.500 28.983 16.185 -REMARK 30 D HN 8.450 32.447 16.185 -REMARK 30 D HA 4.659 32.447 16.185 -REMARK 30 D C 177.100 32.447 16.185 -REMARK 30 D CA 55.890 32.447 16.185 -REMARK 30 D CB 41.680 32.447 16.185 -REMARK 30 D N 117.850 32.447 16.185 -REMARK 31 E HN 9.260 28.273 16.185 -REMARK 31 E HA 4.409 28.273 16.185 -REMARK 31 E C 175.870 28.273 16.185 -REMARK 31 E CA 57.770 28.273 16.185 -REMARK 31 E CB 29.790 28.273 16.185 -REMARK 31 E CG 35.980 28.273 16.185 -REMARK 31 E N 119.920 28.273 16.185 -REMARK 61 N HN 8.330 25.897 16.185 -REMARK 61 N HA 5.029 25.897 16.185 -REMARK 61 N C 175.980 25.897 16.185 -REMARK 61 N CA 52.630 25.897 16.185 -REMARK 61 N CB 38.930 25.897 16.185 -REMARK 61 N N 118.570 25.897 16.185 -REMARK 139 K HN 7.810 29.810 16.185 -REMARK 139 K HA 4.549 29.810 16.185 -REMARK 139 K CA 57.420 29.810 16.185 -REMARK 139 K CB 34.830 29.810 16.185 -REMARK 139 K CG 24.750 29.810 16.185 -REMARK 139 K N 125.440 29.810 16.185 - -DATA SEQUENCE MENKIIYFLC TGNSCRSQMA EGWAKQYLGD EWKVYSAGIE AHGLNPNAVK -DATA SEQUENCE AMKEVGIDIS NQTSDIIDSD ILNNADLVVT LCGDAADKCP MTPPHVKREH -DATA SEQUENCE WGFDDPARAQ GTEEEKWAFF QRVRDEIGNR LKEFAETGK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 E HA 4.429 - 2 E C 175.450 - 2 E CA 56.160 - 2 E CB 30.140 - 2 E CG 36.120 - 4 K HN 8.190 - 4 K HA 4.569 - 4 K C 175.220 - 4 K CA 55.150 - 4 K CB 34.270 - 4 K CG 24.690 - 4 K N 122.510 - 5 I HN 9.660 - 5 I HA 5.399 - 5 I C 176.060 - 5 I CA 61.060 - 5 I CB 42.180 - 5 I N 123.220 - 6 I HN 9.160 - 6 I HA 5.629 - 6 I C 171.160 - 6 I CA 58.010 - 6 I CB 40.460 - 6 I N 129.190 - 7 Y HN 8.450 - 7 Y HA 5.679 - 7 Y C 174.290 - 7 Y CA 50.980 - 7 Y CB 41.330 - 7 Y N 129.820 - 8 F HN 9.070 - 8 F HA 5.119 - 8 F C 178.950 - 8 F CA 58.320 - 8 F CB 41.070 - 8 F N 125.330 - 9 L HN 9.160 - 9 L HA 5.709 - 9 L C 176.690 - 9 L CA 52.190 - 9 L CB 46.590 - 9 L CG 25.930 - 9 L N 121.940 - 10 C HN 8.550 - 10 C HA 4.639 - 10 C C 172.340 - 10 C CA 57.170 - 10 C CB 29.570 - 10 C N 122.750 - 11 T HN 8.580 - 11 T HA 4.059 - 11 T C 175.150 - 11 T CA 66.270 - 11 T CB 67.370 - 11 T N 116.360 - 12 G HN 8.210 - 12 G HA2 5.410 - 12 G HA3 3.840 - 12 G C 173.290 - 12 G CA 42.840 - 12 G N 110.510 - 13 N HN 8.550 - 13 N HA 5.569 - 13 N C 177.380 - 13 N CA 50.720 - 13 N CB 40.780 - 13 N N 116.120 - 14 S HN 9.190 - 14 S HA 5.349 - 14 S C 174.370 - 14 S CA 61.440 - 14 S CB 67.070 - 14 S N 120.430 - 15 C HN 9.480 - 15 C HA 4.939 - 15 C C 174.730 - 15 C CA 59.780 - 15 C CB 28.170 - 15 C N 120.100 - 16 R HN 10.800 - 16 R HA 3.739 - 16 R C 178.080 - 16 R CA 60.330 - 16 R CB 31.210 - 16 R CG 26.810 - 16 R N 127.240 - 17 S HN 9.850 - 17 S HA 3.859 - 17 S C 175.370 - 17 S CA 60.940 - 17 S CB 61.690 - 17 S N 113.700 - 18 Q HN 6.070 - 18 Q HA 4.279 - 18 Q C 179.330 - 18 Q CA 57.690 - 18 Q CB 27.120 - 18 Q CG 30.410 - 18 Q N 119.840 - 19 M HN 8.390 - 19 M HA 3.969 - 19 M C 176.990 - 19 M CA 60.060 - 19 M CB 33.030 - 19 M CG 33.030 - 19 M N 119.380 - 20 A HN 8.590 - 20 A HA 3.719 - 20 A C 177.270 - 20 A CA 55.440 - 20 A CB 16.810 - 20 A N 120.820 - 21 E HN 7.460 - 21 E HA 3.869 - 21 E C 177.470 - 21 E CA 58.960 - 21 E CB 29.490 - 21 E CG 34.520 - 21 E N 117.760 - 22 G HN 7.870 - 22 G HA2 3.790 - 22 G HA3 3.270 - 22 G C 176.100 - 22 G CA 47.910 - 22 G N 104.980 - 23 W HN 8.820 - 23 W HA 4.629 - 23 W C 174.060 - 23 W CA 59.780 - 23 W CB 31.870 - 23 W N 121.490 - 24 A HN 9.160 - 24 A HA 4.209 - 24 A C 178.850 - 24 A CA 55.920 - 24 A CB 19.990 - 24 A N 121.940 - 25 K HN 8.030 - 25 K HA 4.269 - 25 K C 178.400 - 25 K CA 59.650 - 25 K CB 32.210 - 25 K CG 26.850 - 25 K N 116.480 - 26 Q HN 7.320 - 26 Q HA 4.349 - 26 Q C 177.790 - 26 Q CA 57.640 - 26 Q CB 28.700 - 26 Q CG 32.820 - 26 Q N 117.290 - 27 Y HN 8.140 - 27 Y HA 4.909 - 27 Y C 177.490 - 27 Y CA 59.370 - 27 Y CB 40.250 - 27 Y N 115.510 - 28 L HN 8.880 - 28 L HA 4.689 - 28 L C 178.310 - 28 L CA 55.920 - 28 L CB 40.780 - 28 L CG 27.420 - 28 L N 118.480 - 32 W HN 8.010 - 32 W HA 5.199 - 32 W C 176.070 - 32 W CA 56.210 - 32 W CB 30.820 - 32 W N 120.430 - 33 K HN 9.640 - 33 K HA 4.729 - 33 K C 174.760 - 33 K CA 54.750 - 33 K CB 33.350 - 33 K CG 24.710 - 33 K N 125.110 - 34 V HN 8.310 - 34 V HA 4.799 - 34 V C 174.810 - 34 V CA 60.690 - 34 V CB 33.060 - 34 V N 124.500 - 35 Y HN 8.780 - 35 Y HA 5.259 - 35 Y C 175.220 - 35 Y CA 55.910 - 35 Y CB 44.190 - 35 Y N 125.270 - 36 S HN 9.490 - 36 S HA 6.109 - 36 S C 173.160 - 36 S CA 57.540 - 36 S CB 68.680 - 36 S N 116.490 - 37 A HN 9.050 - 37 A HA 4.759 - 37 A C 174.230 - 37 A CA 51.590 - 37 A CB 23.700 - 37 A N 123.100 - 38 G HN 8.440 - 38 G HA2 5.190 - 38 G HA3 3.300 - 38 G C 174.270 - 38 G CA 43.150 - 38 G N 104.230 - 39 I HN 7.480 - 39 I HA 3.899 - 39 I C 177.400 - 39 I CA 64.150 - 39 I CB 37.510 - 39 I N 120.260 - 40 E HN 7.950 - 40 E HA 4.409 - 40 E C 173.220 - 40 E CA 53.960 - 40 E CB 33.580 - 40 E CG 36.320 - 40 E N 115.520 - 41 A HN 8.010 - 41 A HA 4.649 - 41 A C 177.450 - 41 A CA 51.150 - 41 A CB 19.520 - 41 A N 120.440 - 42 H HN 9.120 - 42 H HA 4.899 - 42 H C 175.580 - 42 H CA 55.240 - 42 H CB 30.550 - 42 H N 120.720 - 43 G HN 7.890 - 43 G HA2 4.750 - 43 G HA3 3.850 - 43 G C 174.330 - 43 G CA 44.040 - 43 G N 108.020 - 44 L HN 9.100 - 44 L HA 4.219 - 44 L C 176.760 - 44 L CA 56.140 - 44 L CB 42.560 - 44 L CG 27.570 - 44 L N 123.340 - 45 N HN 8.180 - 45 N HA 5.229 - 45 N CA 51.590 - 45 N CB 41.370 - 45 N N 126.640 - 46 P HA 4.389 - 46 P C 179.600 - 46 P CA 65.120 - 46 P CB 31.860 - 46 P CG 27.210 - 47 N HN 8.640 - 47 N HA 4.629 - 47 N C 177.700 - 47 N CA 55.620 - 47 N CB 36.920 - 47 N N 118.170 - 48 A HN 7.950 - 48 A HA 4.369 - 48 A C 178.970 - 48 A CA 55.320 - 48 A CB 18.510 - 48 A N 124.430 - 49 V HN 7.650 - 49 V HA 3.479 - 49 V C 179.750 - 49 V CA 66.060 - 49 V CB 31.570 - 49 V N 118.620 - 50 K HN 8.210 - 50 K HA 4.149 - 50 K C 178.910 - 50 K CA 60.070 - 50 K CB 33.350 - 50 K CG 25.120 - 50 K N 122.570 - 51 A HN 8.770 - 51 A HA 4.369 - 51 A C 180.750 - 51 A CA 55.620 - 51 A CB 17.320 - 51 A N 122.210 - 52 M HN 7.970 - 52 M HA 4.629 - 52 M C 178.530 - 52 M CA 55.350 - 52 M CB 28.910 - 52 M CG 32.680 - 52 M N 116.460 - 53 K HN 8.140 - 53 K HA 3.979 - 53 K C 180.450 - 53 K CA 59.470 - 53 K CB 32.160 - 53 K CG 25.090 - 53 K N 123.670 - 54 E HN 7.680 - 54 E HA 4.309 - 54 E C 178.010 - 54 E CA 59.180 - 54 E CB 30.380 - 54 E CG 37.420 - 54 E N 118.780 - 55 V HN 7.230 - 55 V HA 4.829 - 55 V C 175.520 - 55 V CA 60.080 - 55 V CB 30.680 - 55 V N 108.750 - 56 G HN 7.830 - 56 G HA2 4.150 - 56 G HA3 3.780 - 56 G C 174.260 - 56 G CA 45.820 - 56 G N 108.760 - 57 I HN 7.790 - 57 I HA 4.129 - 57 I C 173.740 - 57 I CA 60.550 - 57 I CB 40.180 - 57 I N 122.100 - 58 D HN 8.910 - 58 D HA 4.729 - 58 D C 177.070 - 58 D CA 52.350 - 58 D CB 40.770 - 58 D N 128.200 - 59 I HN 8.520 - 59 I HA 4.629 - 59 I C 176.550 - 59 I CA 61.290 - 59 I CB 37.950 - 59 I N 120.080 - 60 S HN 8.590 - 60 S HA 3.949 - 60 S C 174.210 - 60 S CA 62.120 - 60 S CB 63.520 - 60 S N 117.360 - 62 Q HN 7.630 - 62 Q HA 4.399 - 62 Q C 174.990 - 62 Q CA 56.770 - 62 Q CB 28.120 - 62 Q CG 36.930 - 62 Q N 122.450 - 63 T HN 8.760 - 63 T HA 4.449 - 63 T C 174.980 - 63 T CA 60.350 - 63 T CB 69.470 - 63 T N 111.210 - 64 S HN 8.760 - 64 S HA 4.969 - 64 S C 173.420 - 64 S CA 56.350 - 64 S CB 64.540 - 64 S N 118.700 - 65 D HN 10.450 - 65 D HA 5.209 - 65 D C 175.110 - 65 D CA 54.430 - 65 D CB 46.720 - 65 D N 131.540 - 66 I HN 7.990 - 66 I HA 5.199 - 66 I C 177.350 - 66 I CA 59.510 - 66 I CB 39.580 - 66 I N 116.880 - 67 I HN 7.630 - 67 I HA 3.479 - 67 I C 174.300 - 67 I CA 63.960 - 67 I CB 38.640 - 67 I N 123.570 - 68 D HN 8.190 - 68 D HA 4.989 - 68 D C 177.030 - 68 D CA 52.350 - 68 D CB 43.450 - 68 D N 129.290 - 69 S HN 9.170 - 69 S HA 4.099 - 69 S C 175.350 - 69 S CA 62.040 - 69 S CB 62.840 - 69 S N 123.500 - 70 D HN 8.460 - 70 D HA 4.569 - 70 D C 178.560 - 70 D CA 57.480 - 70 D CB 40.470 - 70 D N 121.870 - 71 I HN 7.400 - 71 I HA 3.509 - 71 I C 177.830 - 71 I CA 64.590 - 71 I CB 36.920 - 71 I N 120.990 - 72 L HN 7.940 - 72 L HA 3.849 - 72 L C 176.710 - 72 L CA 58.890 - 72 L CB 43.450 - 72 L CG 26.220 - 72 L N 119.150 - 73 N HN 7.740 - 73 N HA 4.509 - 73 N C 176.060 - 73 N CA 55.030 - 73 N CB 38.990 - 73 N N 109.770 - 74 N HN 7.470 - 74 N HA 5.019 - 74 N C 173.580 - 74 N CA 52.920 - 74 N CB 40.720 - 74 N N 116.500 - 75 A HN 7.350 - 75 A HA 4.129 - 75 A C 175.730 - 75 A CA 52.940 - 75 A CB 18.870 - 75 A N 124.470 - 76 D HN 8.790 - 76 D HA 4.929 - 76 D C 177.140 - 76 D CA 57.090 - 76 D CB 42.530 - 76 D N 120.420 - 77 L HN 7.980 - 77 L HA 5.049 - 77 L C 173.660 - 77 L CA 54.730 - 77 L CB 45.830 - 77 L CG 27.410 - 77 L N 121.170 - 78 V HN 8.850 - 78 V HA 4.919 - 78 V C 173.900 - 78 V CA 60.330 - 78 V CB 33.940 - 78 V N 127.090 - 79 V HN 8.450 - 79 V HA 4.769 - 79 V C 176.600 - 79 V CA 59.490 - 79 V CB 33.670 - 79 V N 128.350 - 80 T HN 8.730 - 80 T HA 5.399 - 80 T C 176.780 - 80 T CA 60.050 - 80 T CB 69.870 - 80 T N 116.810 - 81 L HN 7.800 - 81 L HA 5.629 - 81 L C 176.650 - 81 L CA 55.090 - 81 L CB 44.890 - 81 L CG 27.630 - 81 L N 118.790 - 82 C HN 7.820 - 82 C HA 5.019 - 82 C CA 56.580 - 82 C CB 30.370 - 82 C N 111.350 - 85 A HN 8.140 - 85 A HA 4.199 - 85 A C 178.260 - 85 A CA 54.780 - 85 A CB 18.680 - 85 A N 124.200 - 86 A HN 8.370 - 86 A HA 4.209 - 86 A C 179.290 - 86 A CA 54.430 - 86 A CB 18.210 - 86 A N 120.340 - 87 D HN 8.000 - 87 D HA 4.549 - 87 D C 177.330 - 87 D CA 56.210 - 87 D CB 41.310 - 87 D N 117.710 - 88 K HN 7.530 - 88 K HA 4.469 - 88 K C 175.500 - 88 K CA 55.620 - 88 K CB 33.940 - 88 K CG 25.470 - 88 K N 118.150 - 89 C HN 7.960 - 89 C HA 4.669 - 89 C CA 57.880 - 89 C CB 27.120 - 89 C N 123.380 - 90 P HA 4.519 - 90 P C 175.370 - 90 P CA 63.040 - 90 P CB 32.160 - 90 P CG 27.020 - 91 M HN 8.430 - 91 M HA 4.459 - 91 M C 175.830 - 91 M CA 55.610 - 91 M CB 32.160 - 91 M CG 32.160 - 91 M N 121.350 - 92 T HN 8.020 - 92 T HA 4.789 - 92 T CA 58.060 - 92 T CB 68.980 - 92 T N 114.340 - 94 P HA 4.419 - 94 P C 176.720 - 94 P CA 64.570 - 94 P CB 31.690 - 94 P CG 27.250 - 95 H HN 7.610 - 95 H HA 4.699 - 95 H C 175.030 - 95 H CA 57.110 - 95 H CB 29.790 - 95 H N 112.120 - 96 V HN 7.190 - 96 V HA 3.969 - 96 V C 175.920 - 96 V CA 62.440 - 96 V CB 32.710 - 96 V N 123.750 - 97 K HN 8.200 - 97 K HA 4.339 - 97 K C 174.470 - 97 K CA 57.100 - 97 K CB 32.460 - 97 K CG 25.630 - 97 K N 131.280 - 98 R HN 8.420 - 98 R HA 5.489 - 98 R C 175.960 - 98 R CA 53.840 - 98 R CB 33.050 - 98 R CG 27.120 - 98 R N 125.060 - 99 E HN 8.650 - 99 E HA 4.649 - 99 E C 173.970 - 99 E CA 54.420 - 99 E CB 33.940 - 99 E CG 35.890 - 99 E N 124.420 - 100 H HN 8.880 - 100 H HA 5.269 - 100 H C 174.000 - 100 H CA 55.140 - 100 H CB 31.870 - 100 H N 122.110 - 101 W HN 8.400 - 101 W HA 5.079 - 101 W C 173.030 - 101 W CA 52.070 - 101 W CB 30.720 - 101 W N 130.580 - 102 G HN 7.710 - 102 G HA2 3.720 - 102 G HA3 3.250 - 102 G C 172.930 - 102 G CA 46.420 - 102 G N 105.970 - 103 F HN 7.910 - 103 F HA 5.039 - 103 F C 175.740 - 103 F CA 57.410 - 103 F CB 43.750 - 103 F N 121.030 - 104 D HN 9.480 - 104 D HA 4.609 - 104 D C 174.470 - 104 D CA 54.790 - 104 D CB 43.280 - 104 D N 126.310 - 105 D HN 8.840 - 105 D HA 4.669 - 105 D CA 51.130 - 105 D CB 41.960 - 105 D N 117.830 - 106 P HA 3.969 - 106 P C 176.680 - 106 P CA 63.670 - 106 P CB 30.380 - 106 P CG 27.460 - 107 A HN 8.120 - 107 A HA 4.379 - 107 A C 178.540 - 107 A CA 53.830 - 107 A CB 18.810 - 107 A N 120.390 - 108 R HN 7.070 - 108 R HA 4.469 - 108 R C 175.830 - 108 R CA 54.790 - 108 R CB 30.610 - 108 R CG 27.210 - 108 R N 115.750 - 109 A HN 6.790 - 109 A HA 3.819 - 109 A C 176.760 - 109 A CA 52.960 - 109 A CB 18.620 - 109 A N 123.560 - 110 Q HN 8.420 - 110 Q HA 4.679 - 110 Q C 174.780 - 110 Q CA 54.130 - 110 Q CB 31.550 - 110 Q CG 33.450 - 110 Q N 120.920 - 111 G HN 8.320 - 111 G HA2 4.830 - 111 G HA3 3.890 - 111 G C 174.550 - 111 G CA 44.040 - 111 G N 108.360 - 112 T HN 8.960 - 112 T HA 4.549 - 112 T C 175.570 - 112 T CA 61.260 - 112 T CB 71.050 - 112 T N 112.340 - 113 E HN 9.190 - 113 E HA 4.109 - 113 E C 179.770 - 113 E CA 60.370 - 113 E CB 28.850 - 113 E CG 36.360 - 113 E N 120.770 - 114 E HN 8.950 - 114 E HA 4.359 - 114 E C 179.960 - 114 E CA 60.640 - 114 E CB 29.190 - 114 E CG 37.210 - 114 E N 119.590 - 115 E HN 7.960 - 115 E HA 4.249 - 115 E C 180.660 - 115 E CA 59.480 - 115 E CB 29.760 - 115 E CG 37.770 - 115 E N 123.380 - 116 K HN 8.860 - 116 K HA 4.049 - 116 K C 179.100 - 116 K CA 60.630 - 116 K CB 32.360 - 116 K CG 25.480 - 116 K N 122.030 - 117 W HN 8.430 - 117 W HA 5.099 - 117 W C 177.600 - 117 W CA 59.180 - 117 W CB 30.080 - 117 W N 121.340 - 118 A HN 8.050 - 118 A HA 4.469 - 118 A C 180.490 - 118 A CA 54.480 - 118 A CB 17.620 - 118 A N 120.480 - 119 F HN 7.960 - 119 F HA 4.389 - 119 F C 178.880 - 119 F CA 60.390 - 119 F CB 39.530 - 119 F N 122.570 - 120 F HN 8.190 - 120 F HA 3.719 - 120 F C 178.570 - 120 F CA 64.230 - 120 F CB 40.180 - 120 F N 119.630 - 121 Q HN 7.940 - 121 Q HA 3.369 - 121 Q C 176.660 - 121 Q CA 59.860 - 121 Q CB 30.080 - 121 Q CG 34.180 - 121 Q N 116.190 - 122 R HN 8.120 - 122 R HA 4.089 - 122 R C 179.090 - 122 R CA 59.780 - 122 R CB 29.720 - 122 R CG 26.890 - 122 R N 119.330 - 123 V HN 8.200 - 123 V HA 3.819 - 123 V C 177.590 - 123 V CA 67.190 - 123 V CB 32.160 - 123 V N 119.880 - 124 R HN 8.240 - 124 R HA 4.159 - 124 R C 179.760 - 124 R CA 60.080 - 124 R CB 30.080 - 124 R CG 26.310 - 124 R N 119.700 - 125 D HN 9.400 - 125 D HA 4.649 - 125 D C 178.600 - 125 D CA 57.420 - 125 D CB 39.520 - 125 D N 122.400 - 126 E HN 8.770 - 126 E HA 4.119 - 126 E C 180.610 - 126 E CA 59.760 - 126 E CB 30.380 - 126 E CG 36.640 - 126 E N 123.820 - 127 I HN 8.290 - 127 I HA 3.159 - 127 I C 177.530 - 127 I CA 65.780 - 127 I CB 37.850 - 127 I N 122.100 - 128 G HN 7.960 - 128 G HA2 1.990 - 128 G HA3 1.990 - 128 G C 175.220 - 128 G CA 46.120 - 128 G N 108.530 - 129 N HN 8.180 - 129 N HA 4.239 - 129 N C 177.910 - 129 N CA 55.870 - 129 N CB 38.130 - 129 N N 119.110 - 130 R HN 7.680 - 130 R HA 4.229 - 130 R C 178.920 - 130 R CA 56.480 - 130 R CB 29.170 - 130 R CG 25.750 - 130 R N 121.830 - 131 L HN 8.140 - 131 L HA 4.269 - 131 L C 178.080 - 131 L CA 56.760 - 131 L CB 41.670 - 131 L CG 25.960 - 131 L N 122.710 - 132 K HN 8.310 - 132 K HA 3.109 - 132 K C 178.430 - 132 K CA 59.770 - 132 K CB 31.870 - 132 K CG 24.740 - 132 K N 123.710 - 133 E HN 7.510 - 133 E HA 4.159 - 133 E C 180.160 - 133 E CA 58.890 - 133 E CB 29.790 - 133 E CG 35.860 - 133 E N 118.660 - 134 F HN 8.250 - 134 F HA 4.689 - 134 F C 178.470 - 134 F CA 61.030 - 134 F CB 39.830 - 134 F N 123.690 - 135 A HN 8.890 - 135 A HA 3.879 - 135 A C 179.370 - 135 A CA 54.760 - 135 A CB 18.710 - 135 A N 123.590 - 136 E HN 8.040 - 136 E HA 4.279 - 136 E C 178.520 - 136 E CA 58.590 - 136 E CB 30.630 - 136 E CG 36.630 - 136 E N 115.650 - 137 T HN 8.200 - 137 T HA 4.649 - 137 T C 176.060 - 137 T CA 62.490 - 137 T CB 71.980 - 137 T N 108.480 - 138 G HN 8.460 - 138 G HA2 4.020 - 138 G HA3 3.500 - 138 G C 172.710 - 138 G CA 45.570 - 138 G N 113.440 - -S2 -2 0.566621487144 E -4 0.780878734549 K -5 0.893254109916 I -6 0.937270838568 I -7 0.942212653708 Y -8 0.925098609907 F -9 0.90856957952 L -10 0.887251690752 C -11 0.883740871074 T -12 0.88379774804 G -13 0.884854055706 N -14 0.885976945835 S -15 0.882844920171 C -16 0.893934558696 R -17 0.89369526556 S -18 0.894442083539 Q -19 0.886218238197 M -20 0.882462063193 A -21 0.87533291485 E -22 0.870634932568 G -23 0.862283606518 W -24 0.860029362718 A -25 0.85554292747 K -26 0.848346652191 Q -27 0.833253258826 Y -28 0.814155723373 L -32 0.826413002038 W -33 0.856962494355 K -34 0.885696201491 V -35 0.902928723606 Y -36 0.913321258815 S -37 0.906876897125 A -38 0.896468014953 G -39 0.872790459134 I -40 0.847380106932 E -41 0.806940939877 A -42 0.763539580353 H -43 0.749064651292 G -44 0.752451332513 L -45 0.789127594418 N -46 0.804444035225 P -47 0.835827354494 N -48 0.852644432013 A -49 0.880465066004 V -50 0.877236410244 K -51 0.874965157885 A -52 0.865908450147 M -53 0.879734523411 K -54 0.874336558662 E -55 0.861313095696 V -56 0.807267135996 G -57 0.772862368545 I -58 0.761890775967 D -59 0.779871950854 I -60 0.796405204436 S -62 0.74940764204 Q -63 0.760892695104 T -64 0.819568949443 S -65 0.875788455366 D -66 0.892301695233 I -67 0.886511895263 I -68 0.879904148675 D -69 0.884220535458 S -70 0.892325614044 D -71 0.892390395309 I -72 0.878554314658 L -73 0.846033033062 N -74 0.83123942217 N -75 0.83501515487 A -76 0.869870433976 D -77 0.893684594593 L -78 0.906277440544 V -79 0.902488609874 V -80 0.900952129058 T -81 0.892750377052 L -82 0.877859124253 C -85 0.796622507352 A -86 0.799953997254 A -87 0.807815860011 D -88 0.77784758794 K -89 0.709901434228 C -90 0.65266186254 P -91 0.626296923335 M -92 0.650535723529 T -94 0.71269567515 P -95 0.726472011519 H -96 0.752092631659 V -97 0.803092521457 K -98 0.845223337893 R -99 0.868681653906 E -100 0.872959870575 H -101 0.877379850359 W -102 0.845432838985 G -103 0.805882639531 F -104 0.760191331145 D -105 0.719657925475 D -106 0.714019520441 P -107 0.730387343722 A -108 0.779990429865 R -109 0.806083049371 A -110 0.803940136948 Q -111 0.80947059951 G -112 0.83025192438 T -113 0.87644267437 E -114 0.899476284622 E -115 0.902453219531 E -116 0.894086468582 K -117 0.885531450743 W -118 0.89422416754 A -119 0.904707359168 F -120 0.919622736395 F -121 0.913627096313 Q -122 0.90505725704 R -123 0.898845492146 V -124 0.903925326843 R -125 0.911221712828 D -126 0.920873897635 E -127 0.924937242444 I -128 0.922075772039 G -129 0.870018795168 N -130 0.840952332214 R -131 0.833153565971 L -132 0.871791235119 K -133 0.888652782063 E -134 0.879691507204 F -135 0.851453149523 A -136 0.817672402956 E -137 0.789485530254 T -138 0.774825553033 G - -pH -6.85 diff --git a/train_model/shifts/6080.tab b/train_model/shifts/6080.tab deleted file mode 100644 index f5336a7..0000000 --- a/train_model/shifts/6080.tab +++ /dev/null @@ -1,794 +0,0 @@ -REMARK 73 G CA 45.347 58.307 31.602 -REMARK 73 G HA2 4.033 58.307 31.602 -REMARK 73 G HA3 4.012 58.307 31.602 -REMARK 73 G HN 8.686 58.307 31.602 -REMARK 73 G N 108.919 58.307 31.602 -REMARK 74 A CA 49.367 55.287 31.602 -REMARK 74 A HA 4.829 55.287 31.602 -REMARK 74 A HN 7.715 55.287 31.602 -REMARK 74 A N 124.220 55.287 31.602 -REMARK 106 A CA 52.988 52.557 31.602 -REMARK 106 A CB 17.737 52.557 31.602 -REMARK 107 G HN 8.338 54.867 31.602 -REMARK 107 G N 109.293 54.867 31.602 - -DATA SEQUENCE MARMNRPAPV EVTYKNMRFL ITHNPTNATL NKFIEELKKY GVTTIVRVCE -DATA SEQUENCE ATYDTTLVEK EGIHVLDWPF DDGAPPSNQI VDDWLSLVKI KFREEPGCCI -DATA SEQUENCE AVHCVAGLGR APVLVALALI EGGMKYEDAV QFIRQKRRGA FNSKQLLYLE -DATA SEQUENCE KYRPKMRLRF KDSNGHRNNC CIQ - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 7 P CA 62.188 - 7 P CB 31.195 - 7 P CG 26.470 - 7 P HA 4.428 - 8 A HN 8.446 - 8 A N 126.313 - 9 P CA 62.428 - 9 P CB 32.231 - 10 V CA 60.957 - 10 V CB 33.864 - 10 V HA 4.337 - 10 V HN 8.518 - 10 V N 119.207 - 11 E CA 54.730 - 11 E CB 31.833 - 11 E HA 5.173 - 11 E HN 8.901 - 11 E N 130.695 - 12 V CA 61.301 - 12 V CB 34.545 - 12 V HA 4.488 - 12 V HN 9.287 - 12 V N 127.240 - 13 T CA 60.245 - 13 T CB 70.307 - 13 T HA 5.274 - 13 T HN 8.754 - 13 T N 123.343 - 14 Y CA 57.699 - 14 Y CB 41.248 - 14 Y HA 4.719 - 14 Y HN 8.489 - 14 Y N 125.104 - 15 K CA 57.978 - 15 K CB 29.207 - 15 K HA 3.540 - 15 K HN 9.001 - 15 K N 125.907 - 16 N CA 53.387 - 16 N CB 36.768 - 16 N HA 4.650 - 16 N HN 8.290 - 16 N N 119.957 - 17 M CA 54.717 - 17 M CB 34.336 - 17 M HN 8.515 - 17 M N 119.803 - 18 R CA 56.243 - 18 R CB 33.274 - 18 R CG 27.144 - 18 R HA 5.043 - 18 R HN 6.034 - 18 R N 122.729 - 19 F CA 55.262 - 19 F CB 43.765 - 19 F HA 6.158 - 19 F HN 9.364 - 19 F N 121.331 - 20 L CA 52.296 - 20 L CB 46.704 - 20 L CG 26.513 - 20 L HA 5.253 - 20 L HN 8.939 - 20 L N 124.364 - 21 I CA 61.045 - 21 I CB 37.400 - 21 I HN 9.475 - 21 I N 127.833 - 22 T CA 57.922 - 22 T HA 4.972 - 22 T HN 8.006 - 22 T N 121.137 - 23 H CA 54.458 - 23 H CB 31.331 - 23 H HA 4.349 - 23 H HN 8.527 - 23 H N 119.390 - 24 N HN 8.660 - 24 N N 120.662 - 30 L CA 57.663 - 30 L CB 42.082 - 30 L HA 4.059 - 30 L HN 7.505 - 30 L N 124.965 - 31 N CA 57.149 - 31 N CB 36.786 - 31 N HA 4.487 - 31 N HN 8.798 - 31 N N 116.555 - 32 K CA 57.959 - 32 K CB 31.748 - 32 K HA 4.281 - 32 K HN 7.830 - 32 K N 121.461 - 33 F CA 60.296 - 33 F CB 39.518 - 33 F HA 4.542 - 33 F HN 8.150 - 33 F N 123.127 - 34 I CA 65.537 - 34 I CB 37.895 - 34 I HA 3.389 - 34 I HN 8.711 - 34 I N 119.212 - 35 E CA 59.523 - 35 E CB 29.698 - 35 E CG 36.164 - 35 E HA 3.999 - 35 E HN 7.788 - 35 E N 118.728 - 36 E CA 59.388 - 36 E CB 30.245 - 36 E HA 4.175 - 36 E HN 7.975 - 36 E N 121.359 - 37 L CA 62.571 - 37 L HA 4.231 - 37 L HN 8.259 - 37 L N 118.361 - 38 K CA 59.510 - 38 K CB 32.014 - 38 K HA 4.265 - 38 K HN 8.239 - 38 K N 122.591 - 39 K CA 59.056 - 39 K CB 31.676 - 39 K HA 4.087 - 39 K HN 7.980 - 39 K N 122.581 - 40 Y CA 59.325 - 40 Y CB 40.048 - 40 Y HA 4.591 - 40 Y HN 7.538 - 40 Y N 114.973 - 41 G CA 46.669 - 41 G HA2 4.139 - 41 G HA3 4.062 - 41 G HN 8.067 - 41 G N 110.005 - 42 V CA 61.948 - 42 V CB 32.156 - 42 V HA 4.593 - 42 V HN 8.027 - 42 V N 120.719 - 43 T CA 60.793 - 43 T CB 69.939 - 43 T HA 4.809 - 43 T HN 7.953 - 43 T N 112.743 - 44 T CA 62.064 - 44 T CB 73.448 - 44 T HA 5.486 - 44 T HN 7.533 - 44 T N 120.612 - 45 I CA 59.039 - 45 I CB 42.592 - 45 I HA 5.077 - 45 I HN 9.450 - 45 I N 127.501 - 46 V CA 60.963 - 46 V CB 37.590 - 46 V HA 4.641 - 46 V HN 9.332 - 46 V N 127.613 - 47 R CA 56.346 - 47 R CB 29.717 - 47 R CG 26.783 - 47 R HA 4.325 - 47 R HN 9.051 - 47 R N 127.157 - 48 V CA 60.131 - 48 V CB 30.755 - 48 V HA 4.011 - 48 V HN 7.662 - 48 V N 113.171 - 49 C CA 55.339 - 49 C CB 37.891 - 49 C HA 4.951 - 49 C HN 8.175 - 49 C N 122.049 - 50 E HN 8.566 - 50 E N 127.731 - 50 E HA 4.141 - 51 A CA 51.288 - 51 A CB 18.615 - 51 A HA 4.298 - 51 A HN 8.560 - 51 A N 127.767 - 52 T CA 61.479 - 52 T CB 69.548 - 52 T HA 4.735 - 52 T HN 8.876 - 52 T N 113.157 - 53 Y CA 54.949 - 53 Y CB 39.215 - 53 Y HA 5.059 - 53 Y HN 6.951 - 53 Y N 116.179 - 54 D CA 54.117 - 54 D CB 41.686 - 54 D HA 4.803 - 54 D HN 9.153 - 54 D N 124.053 - 55 T CA 62.912 - 55 T CB 68.831 - 55 T HA 4.345 - 55 T HN 8.779 - 55 T N 115.992 - 56 T CA 67.156 - 56 T CB 68.647 - 56 T HA 4.027 - 56 T HN 8.702 - 56 T N 121.215 - 57 L CA 57.688 - 57 L CB 41.927 - 57 L HA 4.202 - 57 L HN 9.007 - 57 L N 120.629 - 58 V CA 65.215 - 58 V CB 32.302 - 58 V HA 3.700 - 58 V HN 7.153 - 58 V N 117.462 - 59 E CA 58.650 - 59 E CB 28.815 - 59 E CG 35.457 - 59 E HA 4.589 - 59 E HN 8.581 - 59 E N 119.585 - 60 K CA 58.660 - 60 K CB 32.258 - 60 K HA 4.262 - 60 K HN 8.063 - 60 K N 120.842 - 61 E CA 55.175 - 61 E CB 28.851 - 61 E HA 4.548 - 61 E HN 7.490 - 61 E N 116.936 - 62 G CA 45.133 - 62 G HA2 4.265 - 62 G HA3 3.783 - 62 G HN 8.057 - 62 G N 107.058 - 63 I CA 59.797 - 63 I CB 38.457 - 63 I HA 4.203 - 63 I HN 7.235 - 63 I N 121.984 - 64 H CA 54.197 - 64 H CB 30.182 - 64 H HA 5.195 - 64 H HN 7.666 - 64 H N 123.878 - 65 V CA 61.107 - 65 V CB 32.763 - 65 V HA 4.923 - 65 V HN 8.715 - 65 V N 125.499 - 66 L CA 52.828 - 66 L CB 43.523 - 66 L HA 4.481 - 66 L HN 9.210 - 66 L N 130.776 - 67 D CA 54.023 - 67 D CB 41.780 - 67 D HA 5.341 - 67 D HN 8.464 - 67 D N 123.836 - 68 W CA 51.295 - 68 W CB 30.727 - 68 W HA 5.461 - 68 W HN 8.216 - 68 W N 126.993 - 69 P CA 63.371 - 69 P CB 31.576 - 69 P CG 26.509 - 69 P HA 4.582 - 70 F CA 52.787 - 70 F CB 37.004 - 70 F HA 4.721 - 70 F HN 8.409 - 70 F N 120.233 - 71 D CA 53.994 - 71 D CB 42.159 - 71 D HA 4.637 - 71 D HN 8.263 - 71 D N 123.490 - 72 D CA 55.358 - 72 D CB 41.003 - 72 D HA 4.537 - 72 D HN 8.485 - 72 D N 120.770 - 76 P CA 62.201 - 76 P CB 30.345 - 76 P CG 25.958 - 76 P HA 4.144 - 77 S CA 58.478 - 77 S CB 63.519 - 77 S HA 4.572 - 77 S HN 7.771 - 77 S N 117.149 - 78 N CA 55.458 - 78 N HA 4.519 - 78 N HN 8.416 - 78 N N 122.642 - 79 Q CA 58.600 - 79 Q CB 27.984 - 79 Q CG 32.867 - 79 Q HA 4.086 - 79 Q HN 8.211 - 79 Q N 118.982 - 80 I CA 63.763 - 80 I CB 36.600 - 80 I HA 3.588 - 80 I HN 7.382 - 80 I N 119.560 - 81 V CA 68.068 - 81 V CB 31.141 - 81 V HA 3.484 - 81 V HN 7.858 - 81 V N 119.676 - 82 D CA 57.091 - 82 D CB 36.351 - 82 D HA 4.507 - 82 D HN 8.349 - 82 D N 119.564 - 83 D CA 57.246 - 83 D CB 38.833 - 83 D HA 4.466 - 83 D HN 8.540 - 83 D N 122.795 - 84 W HN 9.020 - 84 W N 124.606 - 85 L CA 57.546 - 85 L CB 40.511 - 85 L HA 3.912 - 85 L HN 8.020 - 86 S CA 61.778 - 86 S CB 62.259 - 86 S HA 5.073 - 86 S HN 8.343 - 86 S N 115.408 - 87 L CA 58.201 - 87 L CB 42.045 - 87 L HA 4.212 - 87 L HN 8.070 - 87 L N 124.011 - 88 V CA 65.687 - 88 V CB 31.536 - 88 V HA 3.088 - 88 V HN 8.208 - 88 V N 117.354 - 89 K CA 59.437 - 89 K CB 32.691 - 89 K HA 4.073 - 89 K HN 7.797 - 89 K N 117.882 - 90 I CA 64.114 - 90 I CB 38.391 - 90 I HA 3.990 - 90 I HN 8.029 - 90 I N 116.996 - 91 K CA 58.007 - 91 K CB 29.662 - 91 K CG 23.502 - 91 K HA 4.017 - 91 K HN 8.919 - 91 K N 120.495 - 92 F CA 58.642 - 92 F CB 36.879 - 92 F HA 4.706 - 92 F HN 7.240 - 92 F N 111.876 - 93 R CA 57.760 - 93 R CB 30.644 - 93 R HA 4.495 - 93 R HN 7.407 - 93 R N 118.737 - 94 E CA 58.181 - 94 E CB 30.480 - 94 E HA 4.292 - 94 E HN 8.637 - 94 E N 117.850 - 95 E HA 3.655 - 95 E HN 8.114 - 95 E N 119.829 - 96 P CA 63.551 - 96 P CB 31.302 - 96 P CG 27.143 - 96 P HA 4.684 - 97 G CA 45.192 - 97 G HA2 4.435 - 97 G HA3 3.962 - 97 G HN 9.158 - 97 G N 112.720 - 98 C CA 57.794 - 98 C CB 29.181 - 98 C HA 4.963 - 98 C HN 8.240 - 98 C N 117.951 - 99 C CA 55.334 - 99 C HA 5.414 - 99 C HN 7.394 - 99 C N 117.506 - 100 I CA 60.667 - 100 I CB 40.581 - 100 I HA 4.880 - 100 I HN 8.390 - 100 I N 128.605 - 101 A CA 49.360 - 101 A CB 22.110 - 101 A HA 6.122 - 101 A HN 9.280 - 101 A N 130.178 - 102 V CA 59.051 - 102 V CB 35.494 - 102 V HA 5.615 - 102 V HN 9.059 - 102 V N 118.851 - 103 H CA 55.233 - 103 H CB 33.038 - 103 H HN 8.314 - 103 H N 117.265 - 104 C CA 57.522 - 104 C CB 39.042 - 104 C HN 8.543 - 104 C N 122.237 - 112 P CA 65.267 - 112 P CB 31.245 - 112 P CG 28.717 - 112 P HA 4.102 - 113 V CA 66.885 - 113 V CB 31.638 - 113 V HA 3.788 - 113 V HN 7.372 - 113 V N 116.602 - 114 L CA 57.366 - 114 L CB 38.706 - 114 L HA 3.765 - 114 L HN 7.543 - 114 L N 116.407 - 115 V CA 66.807 - 115 V HA 3.141 - 115 V HN 6.898 - 115 V N 118.395 - 116 A CA 55.659 - 116 A CB 17.972 - 116 A HA 3.982 - 116 A HN 8.416 - 116 A N 120.977 - 117 L CA 58.322 - 117 L CB 42.480 - 117 L HA 3.946 - 117 L HN 8.152 - 117 L N 115.917 - 118 A CA 55.150 - 118 A CB 18.742 - 118 A HA 4.211 - 118 A HN 7.732 - 118 A N 119.520 - 119 L CA 56.975 - 119 L CB 38.540 - 119 L CG 26.196 - 119 L HA 4.001 - 119 L HN 7.901 - 119 L N 117.543 - 120 I CA 63.742 - 120 I CB 39.152 - 120 I HA 3.964 - 120 I HN 8.509 - 120 I N 121.258 - 121 E CA 59.410 - 121 E CB 28.518 - 121 E CG 35.512 - 121 E HA 4.476 - 121 E HN 8.801 - 121 E N 122.090 - 122 G CA 44.989 - 122 G HA2 4.484 - 122 G HA3 3.727 - 122 G HN 8.228 - 122 G N 106.364 - 123 G CA 44.856 - 123 G HA2 4.300 - 123 G HA3 3.796 - 123 G HN 7.951 - 123 G N 107.969 - 124 M CA 56.605 - 124 M CB 33.498 - 124 M CG 32.498 - 124 M HA 4.490 - 124 M HN 8.598 - 124 M N 123.883 - 125 K CA 56.580 - 125 K CB 32.622 - 125 K CG 24.645 - 125 K HA 4.453 - 125 K HN 8.869 - 125 K N 124.180 - 126 Y CA 61.121 - 126 Y CB 37.749 - 126 Y HA 4.142 - 126 Y HN 9.325 - 126 Y N 124.724 - 127 E CA 59.786 - 127 E CB 28.641 - 127 E CG 36.259 - 127 E HA 3.328 - 127 E HN 9.392 - 127 E N 119.114 - 128 D CA 56.297 - 128 D CB 40.040 - 128 D HA 4.553 - 128 D HN 6.945 - 128 D N 118.862 - 129 A CA 55.151 - 129 A CB 18.102 - 129 A HA 4.325 - 129 A HN 8.464 - 129 A N 125.804 - 130 V CA 66.028 - 130 V CB 31.311 - 130 V HA 3.622 - 130 V HN 8.031 - 130 V N 115.269 - 131 Q CA 58.637 - 131 Q CB 28.269 - 131 Q CG 33.149 - 131 Q HA 4.200 - 131 Q HN 7.653 - 131 Q N 119.237 - 132 F CA 59.982 - 132 F CB 39.397 - 132 F HA 4.460 - 132 F HN 8.587 - 132 F N 120.844 - 133 I CA 64.494 - 133 I CB 37.870 - 133 I HA 3.685 - 133 I HN 7.743 - 133 I N 116.172 - 134 R CA 58.809 - 134 R CB 30.640 - 134 R HA 4.424 - 134 R HN 8.890 - 134 R N 120.435 - 135 Q CA 57.617 - 135 Q CG 33.670 - 135 Q HA 4.168 - 135 Q HN 8.122 - 135 Q N 116.847 - 136 K HA 4.447 - 136 K HN 7.485 - 136 K N 116.695 - 137 R HN 8.083 - 137 R N 121.026 - 139 G CA 45.323 - 139 G HA2 4.199 - 139 G HA3 3.966 - 140 A CA 53.629 - 140 A CB 18.705 - 140 A HA 3.857 - 140 A HN 7.618 - 140 A N 121.317 - 141 F CA 56.894 - 141 F CB 41.234 - 141 F HA 5.148 - 141 F HN 8.119 - 141 F N 111.114 - 142 N CA 50.457 - 142 N CB 38.955 - 142 N HA 5.117 - 142 N HN 8.149 - 142 N N 119.600 - 146 L CA 58.156 - 146 L CB 40.869 - 147 L CA 57.765 - 147 L CB 41.813 - 147 L HN 7.720 - 147 L N 119.784 - 148 Y CA 60.334 - 148 Y CB 37.640 - 148 Y HN 7.557 - 148 Y N 118.347 - 149 L CA 56.903 - 149 L CB 42.150 - 149 L HA 3.806 - 149 L HN 8.084 - 149 L N 119.836 - 150 E CA 57.938 - 150 E CB 28.980 - 150 E CG 35.438 - 150 E HA 2.641 - 150 E HN 8.154 - 150 E N 120.552 - 151 K CA 55.392 - 151 K CB 32.423 - 151 K CG 24.263 - 151 K HA 4.225 - 151 K HN 7.148 - 151 K N 114.725 - 152 Y CA 59.634 - 152 Y CB 37.571 - 152 Y HA 4.034 - 152 Y HN 7.294 - 152 Y N 123.342 - 153 R CA 51.013 - 153 R CB 29.687 - 153 R HA 4.843 - 153 R HN 7.778 - 153 R N 130.557 - 161 K CA 56.319 - 161 K CB 33.148 - 161 K HN 7.493 - 161 K N 116.728 - 162 D CA 54.236 - 162 D CB 41.224 - 162 D HN 8.443 - 162 D N 122.323 - 163 S CA 58.099 - 163 S CB 64.088 - 163 S HN 8.271 - 163 S N 116.182 - 164 N CA 55.057 - 164 N CB 40.915 - 164 N HN 8.241 - 164 N N 126.323 - 165 G CA 45.491 - 165 G HN 8.474 - 165 G N 114.902 - 166 H HN 7.830 - 166 H N 126.009 - -S2 -7 0.638328827334 P -8 0.66041896015 A -9 0.716719462249 P -10 0.794127742779 V -11 0.863335554839 E -12 0.878764236964 V -13 0.880551515082 T -14 0.827974343848 Y -15 0.803217081009 K -16 0.773971089968 N -17 0.820790089269 M -18 0.866812549363 R -19 0.926159133279 F -20 0.932951227696 L -21 0.919350717016 I -22 0.894929261087 T -23 0.843076385483 H -24 0.805506079093 N -30 0.833711844854 L -31 0.827865043966 N -32 0.824519458408 K -33 0.842970881369 F -34 0.875739762295 I -35 0.897694085775 E -36 0.897622613111 E -37 0.890900620455 L -38 0.853416415807 K -39 0.817537714179 K -40 0.774954819606 Y -41 0.757200361722 G -42 0.778388787277 V -43 0.828162372103 T -44 0.891425589894 T -45 0.901722197853 I -46 0.875652424542 V -47 0.852373316099 R -48 0.856862430602 V -49 0.870242046791 C -50 0.853209086066 E -51 0.836525879833 A -52 0.830431109843 T -53 0.84270490934 Y -54 0.845796432588 D -55 0.851811211281 T -56 0.871720348225 T -57 0.875391532019 L -58 0.867368416367 V -59 0.837180366964 E -60 0.795554451153 K -61 0.761461732095 E -62 0.745526108024 G -63 0.776908992792 I -64 0.819403264719 H -65 0.866051997718 V -66 0.887681073953 L -67 0.895019081489 D -68 0.900220182152 W -69 0.876880890495 P -70 0.866842802269 F -71 0.832166043819 D -72 0.825373931258 D -76 0.762369893459 P -77 0.746381359504 S -78 0.779636084778 N -79 0.830785340274 Q -80 0.890203756053 I -81 0.913558055924 V -82 0.908596951009 D -83 0.892128064352 D -84 0.882358644318 W -85 0.87617647028 L -86 0.887149923595 S -87 0.887316098566 L -88 0.894182303315 V -89 0.878969278375 K -90 0.86390643213 I -91 0.845125893944 K -92 0.831336312283 F -93 0.82976091354 R -94 0.822333171045 E -95 0.807060509379 E -96 0.757014189919 P -97 0.766476858377 G -98 0.799959802297 C -99 0.888086456206 C -100 0.922204999633 I -101 0.945309822008 A -102 0.94918656083 V -103 0.949317013285 H -104 0.948543560617 C -112 0.862118448713 P -113 0.896442835463 V -114 0.917314989782 L -115 0.923587779525 V -116 0.905090575879 A -117 0.881136881879 L -118 0.849623309923 A -119 0.83510798609 L -120 0.821817839927 I -121 0.811648109483 E -122 0.771060727065 G -123 0.715533067889 G -124 0.712190775963 M -125 0.76152744471 K -126 0.855431446691 Y -127 0.897209482671 E -128 0.887334731568 D -129 0.865488164559 A -130 0.850061947395 V -131 0.847399807951 Q -132 0.848044114486 F -133 0.852284834048 I -134 0.840270809543 R -135 0.809237170433 Q -136 0.756717825145 K -137 0.676599962966 R -139 0.673473336232 G -140 0.765451813913 A -141 0.841964234123 F -142 0.871493562571 N -146 0.886239846245 NONE -147 0.880320026201 L -148 0.884338996676 Y -149 0.885671795032 L -150 0.893261322916 E -151 0.88405561604 K -152 0.889985353839 Y -153 0.899406590265 R -161 0.776132221747 K -162 0.790121767118 D -163 0.775504489813 S -164 0.795934274147 N -165 0.826509223056 G -166 0.867149106704 H - -pH -6.50 diff --git a/train_model/shifts/6090.tab b/train_model/shifts/6090.tab deleted file mode 100644 index ce5bfd0..0000000 --- a/train_model/shifts/6090.tab +++ /dev/null @@ -1,1357 +0,0 @@ -REMARK 194 P HA 4.534 36.797 20.214 -REMARK 194 P C 177.667 36.797 20.214 -REMARK 194 P CA 64.202 36.797 20.214 -REMARK 194 P CB 31.427 36.797 20.214 -REMARK 194 P CG 27.600 36.797 20.214 -REMARK 195 Y HN 7.908 45.783 20.214 -REMARK 195 Y HA 4.692 45.783 20.214 -REMARK 195 Y C 176.838 45.783 20.214 -REMARK 195 Y CA 56.666 45.783 20.214 -REMARK 195 Y CB 37.185 45.783 20.214 -REMARK 195 Y N 117.553 45.783 20.214 -REMARK 196 G HN 7.946 52.557 20.214 -REMARK 196 G HA2 4.096 52.557 20.214 -REMARK 196 G HA3 3.516 52.557 20.214 -REMARK 196 G C 172.432 52.557 20.214 -REMARK 196 G CA 45.158 52.557 20.214 -REMARK 196 G N 108.203 52.557 20.214 -REMARK 197 Y HN 8.319 55.963 20.214 -REMARK 197 Y HA 4.558 55.963 20.214 -REMARK 197 Y C 174.463 55.963 20.214 -REMARK 197 Y CA 58.802 55.963 20.214 -REMARK 197 Y CB 39.406 55.963 20.214 -REMARK 197 Y N 120.769 55.963 20.214 -REMARK 198 C HN 8.149 59.913 20.214 -REMARK 198 C HA 4.499 59.913 20.214 -REMARK 198 C C 174.092 59.913 20.214 -REMARK 198 C CA 58.182 59.913 20.214 -REMARK 198 C CB 27.986 59.913 20.214 -REMARK 198 C N 125.941 59.913 20.214 -REMARK 199 G HN 7.892 58.520 20.214 -REMARK 199 G HA2 4.156 58.520 20.214 -REMARK 199 G HA3 4.156 58.520 20.214 -REMARK 199 G C 174.235 58.520 20.214 -REMARK 199 G CA 45.881 58.520 20.214 -REMARK 199 G N 112.582 58.520 20.214 -REMARK 200 I HN 7.409 52.120 20.214 -REMARK 200 I HA 4.469 52.120 20.214 -REMARK 200 I C 176.008 52.120 20.214 -REMARK 200 I CA 60.438 52.120 20.214 -REMARK 200 I CB 39.069 52.120 20.214 -REMARK 200 I N 117.828 52.120 20.214 -REMARK 201 G HN 7.767 41.047 20.214 -REMARK 201 G HA2 4.082 41.047 20.214 -REMARK 201 G HA3 4.082 41.047 20.214 -REMARK 201 G C 173.748 41.047 20.214 -REMARK 201 G CA 45.486 41.047 20.214 -REMARK 201 G N 112.386 41.047 20.214 -REMARK 210 E HN 8.624 35.320 20.214 -REMARK 210 E HA 4.008 35.320 20.214 -REMARK 210 E C 175.150 35.320 20.214 -REMARK 210 E CA 57.103 35.320 20.214 -REMARK 210 E CB 30.238 35.320 20.214 -REMARK 210 E CG 36.060 35.320 20.214 -REMARK 210 E N 120.661 35.320 20.214 -REMARK 211 A HN 7.907 44.353 20.214 -REMARK 211 A HA 4.097 44.353 20.214 -REMARK 211 A C 182.473 44.353 20.214 -REMARK 211 A CA 53.755 44.353 20.214 -REMARK 211 A CB 20.504 44.353 20.214 -REMARK 211 A N 130.708 44.353 20.214 - -DATA SEQUENCE SLFDKKHLVS PADALPGRNT PMPVATLHAV NGHSMTNVPD GMEIAIFAMG -DATA SEQUENCE CFWGVERLFW QLPGVYSTAA GYTGGYTPNP TYREVCSGDT GHAEAVRIVY -DATA SEQUENCE DPSVISYEQL LQVFWENHDP AQGMRQGNDH GTQYRSAIYP LTPEQDAAAR -DATA SEQUENCE ASLERFQAAM LAADDDRHIT TEIANATPFY YAEDDHQQYL HKNPYGYCGI -DATA SEQUENCE GGIGVCLPPE A -DATA SEQUENCE GGIGVCLPPE A - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 L C 177.242 - 2 L CA 55.745 - 2 L CB 42.379 - 3 F HN 8.263 - 3 F HA 4.494 - 3 F C 175.121 - 3 F CA 58.590 - 3 F CB 39.335 - 3 F N 120.320 - 4 D HN 7.730 - 4 D HA 4.553 - 4 D C 176.043 - 4 D CA 53.741 - 4 D CB 42.125 - 4 D N 123.978 - 5 K HN 8.352 - 5 K HA 4.126 - 5 K C 177.441 - 5 K CA 57.429 - 5 K CB 32.491 - 5 K CG 25.413 - 5 K N 122.882 - 6 K HN 8.524 - 6 K HA 4.273 - 6 K C 176.351 - 6 K CA 57.115 - 6 K CB 32.081 - 6 K CG 24.803 - 6 K N 120.849 - 7 H HN 7.986 - 7 H HA 4.671 - 7 H C 174.978 - 7 H CA 55.724 - 7 H CB 30.994 - 7 H N 117.975 - 8 L HN 7.778 - 8 L HA 4.553 - 8 L C 176.671 - 8 L CA 54.394 - 8 L CB 43.581 - 8 L CG 27.252 - 8 L N 122.405 - 9 V HN 7.778 - 9 V HA 4.052 - 9 V C 173.780 - 9 V CA 61.584 - 9 V CB 32.368 - 9 V N 122.405 - 10 S HN 8.628 - 10 S HA 4.648 - 10 S C 174.491 - 10 S CA 56.447 - 10 S CB 63.130 - 10 S N 122.647 - 11 P HA 3.209 - 11 P C 178.783 - 11 P CA 65.357 - 11 P CB 30.783 - 12 A HN 7.652 - 12 A HA 4.023 - 12 A C 178.272 - 12 A CA 54.144 - 12 A CB 18.713 - 12 A N 117.140 - 13 D HN 7.483 - 13 D HA 4.662 - 13 D C 175.344 - 13 D CA 53.988 - 13 D CB 42.074 - 13 D N 115.868 - 14 A HN 7.016 - 14 A HA 4.528 - 14 A C 177.810 - 14 A CA 51.496 - 14 A CB 19.725 - 14 A N 122.594 - 15 L HN 7.570 - 15 L HA 3.928 - 15 L C 177.581 - 15 L CA 54.370 - 15 L CB 39.795 - 15 L N 120.223 - 16 P C 178.382 - 16 P CA 64.348 - 16 P CB 31.762 - 17 G HN 8.504 - 17 G HA2 3.979 - 17 G HA3 3.174 - 17 G C 172.919 - 17 G CA 45.776 - 17 G N 107.461 - 18 R HN 7.819 - 18 R HA 4.157 - 18 R C 175.236 - 18 R CA 54.471 - 18 R CB 29.483 - 18 R N 117.333 - 19 N C 175.129 - 19 N CA 53.319 - 19 N CB 38.894 - 20 T HN 7.005 - 20 T HA 4.603 - 20 T C 171.975 - 20 T CA 58.504 - 20 T CB 69.849 - 20 T N 114.307 - 21 P HA 4.449 - 21 P C 176.895 - 21 P CA 61.734 - 21 P CB 32.883 - 22 M HN 8.767 - 22 M C 175.150 - 22 M CA 52.493 - 22 M CB 32.207 - 22 M N 124.362 - 23 P C 176.409 - 23 P CA 63.250 - 23 P CB 31.678 - 23 P CG 27.294 - 24 V HN 8.072 - 24 V HA 4.320 - 24 V C 175.121 - 24 V CA 60.718 - 24 V CB 35.055 - 24 V N 123.690 - 25 A HN 9.727 - 25 A HA 4.231 - 25 A C 177.267 - 25 A CA 52.445 - 25 A CB 19.100 - 25 A N 131.529 - 26 T HN 8.031 - 26 T HA 4.023 - 26 T C 176.037 - 26 T CA 65.023 - 26 T CB 69.160 - 26 T N 111.494 - 27 L HN 7.744 - 27 L HA 5.019 - 27 L C 176.752 - 27 L CA 52.867 - 27 L CB 44.425 - 27 L CG 26.434 - 27 L N 118.104 - 28 H HN 9.251 - 28 H HA 4.204 - 28 H C 178.154 - 28 H CA 58.354 - 28 H CB 32.691 - 28 H N 125.952 - 29 A HN 8.552 - 29 A HA 3.874 - 29 A C 176.866 - 29 A CA 54.471 - 29 A CB 19.184 - 29 A N 129.449 - 30 V HN 7.783 - 30 V HA 2.951 - 30 V C 177.753 - 30 V CA 63.588 - 30 V CB 31.340 - 30 V N 114.073 - 31 N HN 7.618 - 31 N HA 4.484 - 31 N C 176.866 - 31 N CA 52.071 - 31 N CB 39.047 - 31 N N 113.002 - 32 G HN 7.577 - 32 G HA2 3.784 - 32 G HA3 3.784 - 32 G C 174.006 - 32 G CA 46.632 - 32 G N 105.956 - 33 H HN 8.245 - 33 H HA 4.811 - 33 H C 174.463 - 33 H CA 52.360 - 33 H CB 28.639 - 33 H N 117.558 - 34 S HN 7.932 - 34 S C 177.210 - 34 S CA 59.029 - 34 S CB 63.335 - 34 S N 111.848 - 35 M HN 8.285 - 35 M HA 4.707 - 35 M C 177.524 - 35 M CA 56.254 - 35 M N 124.521 - 36 T HN 8.163 - 36 T HA 4.454 - 36 T C 175.179 - 36 T CA 62.322 - 36 T CB 70.088 - 36 T N 107.958 - 37 N HN 8.392 - 37 N HA 4.484 - 37 N C 174.578 - 37 N CA 54.555 - 37 N CB 39.276 - 37 N N 121.850 - 38 V HN 8.336 - 38 V HA 4.171 - 38 V C 173.548 - 38 V CA 59.367 - 38 V CB 32.184 - 38 V N 124.629 - 39 P C 175.207 - 39 P CA 62.744 - 39 P CB 32.100 - 40 D HN 8.194 - 40 D HA 4.216 - 40 D C 177.267 - 40 D CA 56.412 - 40 D CB 40.542 - 40 D N 121.256 - 41 G HN 8.603 - 41 G HA2 4.126 - 41 G HA3 3.461 - 41 G C 174.864 - 41 G CA 45.100 - 41 G N 112.593 - 42 M HN 7.862 - 42 M HA 4.573 - 42 M C 174.406 - 42 M CA 56.581 - 42 M CB 31.509 - 42 M N 118.107 - 43 E HN 8.265 - 43 E HA 4.409 - 43 E C 172.976 - 43 E CA 54.724 - 43 E CB 33.704 - 43 E N 118.666 - 44 I HN 7.585 - 44 I HA 5.332 - 44 I C 175.751 - 44 I CA 59.789 - 44 I CB 41.386 - 44 I N 117.582 - 45 A HN 9.592 - 45 A HA 4.960 - 45 A C 175.093 - 45 A CA 50.166 - 45 A CB 23.152 - 45 A N 128.325 - 46 I HN 7.435 - 46 I HA 5.019 - 46 I C 175.322 - 46 I CA 59.958 - 46 I CB 40.289 - 46 I N 118.924 - 47 F HN 7.956 - 47 F HA 5.153 - 47 F C 173.176 - 47 F CA 55.653 - 47 F CB 45.691 - 47 F N 123.232 - 48 A HN 9.518 - 48 A HA 5.198 - 48 A C 176.008 - 48 A CA 52.192 - 48 A CB 22.983 - 48 A N 125.244 - 49 M HN 9.448 - 49 M HA 3.948 - 49 M C 172.604 - 49 M CA 54.640 - 49 M N 121.804 - 50 G HN 9.479 - 50 G C 173.262 - 50 G CA 42.821 - 50 G N 109.083 - 51 C HN 9.232 - 51 C C 179.355 - 51 C CA 58.800 - 51 C N 121.530 - 53 W HN 7.901 - 53 W HA 4.052 - 53 W C 180.814 - 53 W CA 57.824 - 53 W CB 28.762 - 53 W N 123.767 - 54 G HN 8.460 - 54 G HA2 3.705 - 54 G HA3 3.705 - 54 G C 175.922 - 54 G CA 47.213 - 54 G N 106.403 - 55 V HN 7.003 - 55 V HA 3.428 - 55 V C 177.067 - 55 V CA 65.867 - 55 V CB 32.574 - 55 V N 121.263 - 56 E HN 8.900 - 56 E C 177.810 - 56 E CA 61.464 - 56 E CB 28.447 - 56 E N 119.821 - 57 R HN 6.441 - 57 R C 176.094 - 57 R CA 57.088 - 57 R CB 30.834 - 57 R N 115.728 - 58 L HN 6.858 - 58 L HA 3.502 - 58 L C 178.583 - 58 L CA 57.172 - 58 L CB 42.146 - 58 L CG 25.807 - 58 L N 117.330 - 59 F HN 7.059 - 59 F HA 4.424 - 59 F C 179.098 - 59 F CA 61.900 - 59 F CB 41.302 - 59 F N 110.219 - 60 W HN 8.565 - 60 W HA 4.677 - 60 W C 177.896 - 60 W CA 60.296 - 60 W CB 24.756 - 60 W N 116.441 - 61 Q HN 6.913 - 61 Q HA 4.439 - 61 Q C 176.266 - 61 Q CA 56.244 - 61 Q CB 30.665 - 61 Q CG 35.544 - 61 Q N 117.935 - 62 L HN 7.461 - 62 L HA 4.558 - 62 L C 175.207 - 62 L CA 53.120 - 62 L CB 41.133 - 62 L N 122.324 - 63 P HA 4.411 - 63 P C 176.380 - 63 P CA 63.504 - 63 P CB 31.171 - 64 G HN 8.659 - 64 G HA2 4.349 - 64 G HA3 3.546 - 64 G C 175.350 - 64 G CA 46.029 - 64 G N 109.285 - 65 V HN 7.753 - 65 V HA 4.201 - 65 V C 175.579 - 65 V CA 64.348 - 65 V CB 31.086 - 65 V N 122.893 - 66 Y HN 9.691 - 66 Y HA 4.395 - 66 Y C 176.609 - 66 Y CA 60.127 - 66 Y CB 40.880 - 66 Y N 132.918 - 67 S HN 8.307 - 67 S HA 4.067 - 67 S C 171.288 - 67 S CA 57.763 - 67 S CB 64.939 - 67 S N 111.589 - 68 T HN 7.094 - 68 T HA 5.674 - 68 T C 172.461 - 68 T CA 60.464 - 68 T CB 72.789 - 68 T N 110.131 - 69 A HN 8.093 - 69 A HA 4.886 - 69 A C 176.123 - 69 A CA 51.769 - 69 A CB 23.574 - 69 A N 116.866 - 70 A HN 9.455 - 70 A HA 4.826 - 70 A C 178.268 - 70 A CA 50.756 - 70 A CB 17.580 - 70 A N 126.369 - 71 G HN 8.968 - 71 G HA2 3.460 - 71 G HA3 3.130 - 71 G C 169.600 - 71 G CA 47.295 - 71 G N 112.280 - 72 Y HN 8.833 - 72 Y HA 5.600 - 72 Y C 174.807 - 72 Y CA 53.036 - 72 Y CB 41.133 - 72 Y N 120.268 - 73 T HN 8.638 - 73 T HA 4.662 - 73 T C 172.518 - 73 T CA 62.068 - 73 T CB 68.737 - 73 T N 116.203 - 74 G HN 7.550 - 74 G HA2 4.320 - 74 G HA3 3.204 - 74 G C 174.006 - 74 G CA 44.256 - 74 G N 108.911 - 75 G HN 8.994 - 75 G HA2 3.263 - 75 G HA3 3.263 - 75 G C 173.805 - 75 G CA 41.555 - 75 G N 111.942 - 76 Y HN 7.682 - 76 Y HA 4.722 - 76 Y C 176.266 - 76 Y CA 58.354 - 76 Y CB 40.964 - 76 Y N 118.411 - 77 T HN 6.624 - 77 T HA 4.216 - 77 T C 172.690 - 77 T CA 62.153 - 77 T CB 72.452 - 77 T N 116.674 - 80 P CA 62.719 - 80 P CB 33.397 - 81 T HN 8.259 - 81 T HA 4.722 - 81 T C 174.864 - 81 T CA 58.630 - 81 T CB 71.755 - 81 T N 106.932 - 82 Y HN 11.640 - 82 Y C 179.899 - 82 Y CA 63.064 - 82 Y CB 38.119 - 82 Y N 125.693 - 83 R HN 8.404 - 83 R HA 3.799 - 83 R C 179.953 - 83 R CA 59.297 - 83 R N 117.421 - 84 E HN 7.503 - 84 E HA 3.814 - 84 E C 180.610 - 84 E CA 58.668 - 84 E CB 29.709 - 84 E N 118.667 - 85 V HN 8.700 - 85 V HA 3.335 - 85 V C 180.528 - 85 V CA 66.165 - 85 V CB 30.894 - 85 V N 123.454 - 86 C HN 8.541 - 86 C HA 4.157 - 86 C CA 61.175 - 86 C CB 27.697 - 86 C N 117.579 - 87 S HN 7.370 - 87 S HA 4.276 - 87 S C 175.608 - 87 S CA 60.624 - 87 S CB 65.215 - 87 S N 114.713 - 88 G HN 7.431 - 88 G HA2 4.441 - 88 G HA3 3.469 - 88 G C 175.751 - 88 G CA 46.331 - 88 G N 108.684 - 89 D HN 8.226 - 89 D HA 4.900 - 89 D C 175.894 - 89 D CA 56.454 - 89 D CB 39.703 - 89 D N 118.357 - 90 T HN 8.283 - 90 T HA 5.377 - 90 T C 176.065 - 90 T CA 61.899 - 90 T CB 71.479 - 90 T N 106.015 - 91 G HN 6.774 - 91 G HA2 4.171 - 91 G HA3 3.710 - 91 G C 173.748 - 91 G CA 46.201 - 91 G N 109.396 - 92 H HN 8.101 - 92 H HA 4.082 - 92 H C 175.490 - 92 H CA 57.003 - 92 H CB 32.944 - 92 H N 120.908 - 93 A HN 9.661 - 93 A HA 4.558 - 93 A C 178.640 - 93 A CA 50.588 - 93 A CB 20.197 - 93 A N 122.523 - 94 E HN 9.205 - 94 E C 176.952 - 94 E CA 58.607 - 94 E N 119.945 - 95 A HN 9.658 - 95 A HA 5.481 - 95 A C 174.749 - 95 A CA 51.010 - 95 A CB 25.600 - 95 A N 129.724 - 96 V HN 9.012 - 96 V HA 5.421 - 96 V C 173.148 - 96 V CA 59.595 - 96 V CB 36.078 - 96 V N 114.374 - 97 R HN 8.458 - 97 R HA 4.320 - 97 R C 175.264 - 97 R CA 54.049 - 97 R N 125.710 - 98 I HN 9.539 - 98 I HA 4.648 - 98 I C 174.778 - 98 I CA 60.296 - 98 I CB 41.133 - 98 I N 130.129 - 99 V HN 8.607 - 99 V HA 5.198 - 99 V C 176.323 - 99 V CA 61.055 - 99 V CB 32.269 - 99 V N 127.556 - 100 Y HN 9.480 - 100 Y HA 5.629 - 100 Y C 171.345 - 100 Y CA 55.146 - 100 Y CB 41.893 - 100 Y N 125.950 - 101 D HN 8.523 - 101 D HA 5.079 - 101 D CA 49.861 - 101 D CB 42.074 - 101 D N 120.296 - 102 P C 178.039 - 102 P CA 63.424 - 102 P CB 32.340 - 103 S HN 8.485 - 103 S HA 4.424 - 103 S C 174.235 - 103 S CA 60.451 - 103 S CB 63.333 - 103 S N 115.679 - 104 V HN 8.259 - 104 V HA 4.097 - 104 V C 175.007 - 104 V CA 64.034 - 104 V CB 34.598 - 104 V N 123.386 - 105 I HN 8.765 - 105 I HA 4.722 - 105 I C 171.031 - 105 I CA 59.128 - 105 I CB 41.685 - 105 I N 122.150 - 106 S HN 8.394 - 106 S HA 4.960 - 106 S C 176.037 - 106 S CA 56.075 - 106 S CB 66.880 - 106 S N 119.195 - 107 Y HN 9.441 - 107 Y HA 4.038 - 107 Y C 177.696 - 107 Y CA 62.575 - 107 Y CB 37.840 - 107 Y N 122.164 - 108 E HN 8.522 - 108 E HA 3.948 - 108 E C 179.641 - 108 E CA 60.539 - 108 E CB 28.847 - 108 E N 116.370 - 109 Q HN 7.941 - 109 Q HA 4.112 - 109 Q C 180.098 - 109 Q CA 59.034 - 109 Q N 120.236 - 110 L HN 7.880 - 110 L HA 3.941 - 110 L C 178.840 - 110 L CA 58.384 - 110 L CB 40.914 - 110 L CG 26.458 - 110 L N 121.653 - 111 L HN 8.415 - 111 L HA 3.672 - 111 L C 178.332 - 111 L CA 56.943 - 111 L CB 41.640 - 111 L N 118.578 - 112 Q HN 7.641 - 112 Q HA 3.963 - 112 Q C 176.952 - 112 Q CA 60.350 - 112 Q CB 27.502 - 112 Q N 118.629 - 113 V HN 7.164 - 113 V HA 3.338 - 113 V C 178.812 - 113 V CA 66.118 - 113 V CB 30.768 - 113 V N 117.892 - 114 F HN 7.936 - 114 F HA 4.052 - 114 F C 177.095 - 114 F CA 60.716 - 114 F CB 38.550 - 114 F N 120.512 - 115 W HN 8.580 - 115 W HA 3.695 - 115 W C 176.695 - 115 W CA 59.609 - 115 W CB 29.416 - 115 W N 118.813 - 116 E HN 7.662 - 116 E HA 4.380 - 116 E C 178.525 - 116 E CA 57.524 - 116 E CB 29.962 - 116 E N 108.183 - 117 N HN 7.047 - 117 N HA 4.886 - 117 N C 172.947 - 117 N CA 53.827 - 117 N CB 41.599 - 117 N N 112.972 - 118 H HN 7.565 - 118 H HA 4.692 - 118 H C 171.746 - 118 H CA 54.937 - 118 H CB 30.571 - 118 H N 113.217 - 119 D HN 9.093 - 119 D C 171.618 - 119 D CA 50.337 - 119 D CB 41.856 - 119 D N 119.828 - 120 P C 174.664 - 120 P CA 63.921 - 120 P CB 33.015 - 121 A HN 8.449 - 121 A HA 5.198 - 121 A C 177.381 - 121 A CA 51.503 - 121 A CB 20.797 - 121 A N 124.372 - 122 Q HN 8.608 - 122 Q HA 4.365 - 122 Q C 176.924 - 122 Q CA 56.636 - 122 Q CB 29.781 - 122 Q N 118.125 - 123 G HN 8.439 - 123 G HA2 4.111 - 123 G HA3 4.111 - 123 G C 176.580 - 123 G CA 45.903 - 123 G N 109.937 - 124 M C 175.500 - 124 M CA 52.174 - 125 R HN 8.150 - 125 R HA 4.707 - 125 R C 173.845 - 125 R CA 55.800 - 125 R CB 31.937 - 125 R N 120.262 - 126 Q HN 8.709 - 126 Q HA 4.796 - 126 Q C 176.071 - 126 Q CA 55.544 - 126 Q CB 29.637 - 126 Q N 121.098 - 127 G HN 10.183 - 127 G HA2 3.913 - 127 G HA3 3.616 - 127 G C 175.415 - 127 G CA 46.887 - 127 G N 119.822 - 128 N HN 9.020 - 128 N HA 4.677 - 128 N C 174.187 - 128 N CA 53.571 - 128 N CB 38.909 - 128 N N 124.971 - 129 D HN 7.962 - 129 D HA 4.484 - 129 D C 173.416 - 129 D CA 54.506 - 129 D CB 39.053 - 129 D N 121.706 - 130 H HN 8.813 - 130 H HA 4.528 - 130 H C 174.815 - 130 H CA 56.072 - 130 H CB 32.223 - 130 H N 123.809 - 131 G HN 8.373 - 131 G HA2 4.692 - 131 G HA3 3.877 - 131 G C 174.778 - 131 G CA 44.833 - 131 G N 111.886 - 132 T HN 8.749 - 132 T HA 4.276 - 132 T CA 64.256 - 132 T CB 69.742 - 132 T N 112.171 - 133 Q HN 10.211 - 133 Q C 175.443 - 133 Q CA 56.258 - 133 Q CB 26.934 - 133 Q N 123.951 - 134 Y HN 7.328 - 134 Y HA 5.094 - 134 Y C 174.530 - 134 Y CA 56.397 - 134 Y CB 38.262 - 134 Y N 119.799 - 135 R HA 5.258 - 136 S CA 56.949 - 136 S CB 60.974 - 137 A HN 10.341 - 137 A HA 5.258 - 137 A C 174.034 - 137 A CA 53.120 - 137 A CB 23.658 - 137 A N 133.578 - 138 I HN 8.387 - 138 I HA 3.725 - 138 I C 173.920 - 138 I CA 61.620 - 138 I CB 41.607 - 138 I N 118.850 - 139 Y HN 6.527 - 139 Y HA 6.107 - 139 Y C 173.920 - 139 Y CA 53.427 - 139 Y CB 38.909 - 139 Y N 123.356 - 140 P CA 63.411 - 140 P CB 33.898 - 141 L HN 8.757 - 141 L HA 4.499 - 141 L C 177.095 - 141 L CA 55.546 - 141 L CB 45.033 - 141 L N 123.056 - 142 T HN 7.106 - 142 T HA 5.005 - 142 T C 173.462 - 142 T CA 57.570 - 142 T CB 70.419 - 142 T N 107.727 - 143 P C 179.469 - 143 P CA 64.501 - 143 P CB 31.873 - 144 E HN 8.772 - 144 E HA 4.127 - 144 E C 181.043 - 144 E CA 60.919 - 144 E CB 28.447 - 144 E CG 37.569 - 144 E N 118.985 - 145 Q HN 8.006 - 145 Q HA 3.889 - 145 Q C 178.041 - 145 Q CA 58.962 - 145 Q N 120.608 - 146 D HN 8.187 - 146 D HA 4.157 - 146 D C 177.410 - 146 D CA 58.630 - 146 D CB 43.006 - 146 D N 120.553 - 147 A HN 8.227 - 147 A HA 4.097 - 147 A C 181.529 - 147 A CA 55.418 - 147 A CB 18.006 - 147 A N 119.382 - 148 A HN 7.769 - 148 A HA 4.409 - 148 A C 181.538 - 148 A CA 55.117 - 148 A CB 18.784 - 148 A N 120.553 - 149 A HN 9.609 - 149 A HA 4.335 - 149 A C 181.415 - 149 A CA 55.568 - 149 A CB 18.846 - 149 A N 123.694 - 150 R HN 8.693 - 150 R HA 3.933 - 150 R C 179.412 - 150 R CA 60.685 - 150 R CB 29.459 - 150 R N 119.249 - 151 A HN 8.089 - 151 A HA 4.320 - 151 A C 180.928 - 151 A CA 55.224 - 151 A CB 17.994 - 151 A N 121.786 - 152 S HN 8.476 - 152 S HA 3.993 - 152 S CA 62.024 - 152 S N 114.568 - 153 L HN 7.761 - 153 L HA 3.636 - 153 L C 178.525 - 153 L CA 59.836 - 153 L CB 42.268 - 153 L CG 28.604 - 153 L N 126.288 - 154 E HN 7.192 - 154 E HA 3.993 - 154 E C 180.499 - 154 E CA 59.681 - 154 E CB 29.047 - 154 E CG 36.224 - 154 E N 117.574 - 155 R HN 7.807 - 155 R HA 4.142 - 155 R C 179.040 - 155 R CA 59.824 - 155 R CB 30.715 - 155 R N 117.730 - 156 F HN 8.647 - 156 F HA 3.844 - 156 F C 177.267 - 156 F CA 62.915 - 156 F CB 37.198 - 156 F N 123.079 - 157 Q HN 8.654 - 157 Q HA 4.216 - 157 Q C 178.955 - 157 Q CA 58.349 - 157 Q CB 29.275 - 157 Q N 118.235 - 158 A HN 7.417 - 158 A HA 4.142 - 158 A C 180.614 - 158 A CA 54.769 - 158 A CB 17.850 - 158 A N 120.305 - 159 A HN 7.894 - 159 A HA 4.038 - 159 A C 180.928 - 159 A CA 54.981 - 159 A CB 17.850 - 159 A N 124.242 - 160 M HN 8.359 - 160 M HA 3.651 - 160 M C 178.364 - 160 M CA 60.666 - 160 M CB 32.800 - 160 M N 120.449 - 161 L HN 7.545 - 161 L HA 3.957 - 161 L CA 58.315 - 161 L CB 41.424 - 162 A HN 7.993 - 162 A HA 4.201 - 162 A C 177.953 - 162 A CA 54.407 - 162 A CB 17.778 - 162 A N 122.161 - 163 A HN 7.455 - 163 A HA 4.484 - 163 A C 176.409 - 163 A CA 51.529 - 163 A CB 18.473 - 163 A N 121.576 - 164 D HN 7.940 - 164 D HA 4.246 - 164 D C 174.006 - 164 D CA 55.962 - 164 D CB 38.929 - 164 D N 114.654 - 165 D HN 8.124 - 165 D HA 4.677 - 165 D CA 52.942 - 165 D CB 41.353 - 165 D N 119.884 - 166 D HN 8.007 - 166 D HA 4.484 - 166 D C 177.124 - 166 D CA 53.200 - 166 D CB 40.203 - 166 D N 122.008 - 167 R HN 7.702 - 167 R HA 4.231 - 167 R C 176.437 - 167 R CA 56.478 - 167 R CB 32.242 - 167 R N 119.949 - 168 H HN 8.482 - 168 H HA 4.752 - 168 H C 175.322 - 168 H CA 54.925 - 168 H CB 29.853 - 168 H N 119.231 - 169 I HN 8.862 - 169 I HA 3.797 - 169 I C 177.610 - 169 I CA 64.434 - 169 I CB 39.859 - 169 I N 126.232 - 170 T HN 10.007 - 170 T HA 3.825 - 170 T CA 62.371 - 170 T N 118.746 - 171 T HN 7.858 - 171 T HA 4.350 - 171 T CA 65.290 - 171 T CB 70.605 - 171 T N 122.927 - 172 E HN 8.404 - 172 E HA 4.365 - 172 E C 174.320 - 172 E CA 54.923 - 172 E CB 30.938 - 172 E N 130.033 - 173 I HN 8.226 - 173 I HA 5.034 - 173 I C 175.436 - 173 I CA 61.152 - 173 I CB 38.190 - 173 I N 124.619 - 174 A HN 8.001 - 174 A HA 4.737 - 174 A C 175.093 - 174 A CA 50.640 - 174 A CB 22.528 - 174 A N 129.709 - 175 N HN 8.320 - 175 N HA 4.439 - 175 N C 176.781 - 175 N CA 54.066 - 175 N CB 38.180 - 175 N N 117.786 - 176 A HN 7.795 - 176 A HA 4.127 - 176 A C 177.839 - 176 A CA 53.910 - 176 A CB 18.946 - 176 A N 123.896 - 177 T HN 8.807 - 177 T HA 4.543 - 177 T C 171.832 - 177 T CA 60.062 - 177 T CB 68.005 - 177 T N 117.587 - 178 P CA 65.279 - 178 P CB 31.094 - 179 F HN 8.653 - 179 F HA 4.082 - 179 F C 173.291 - 179 F CA 57.181 - 179 F CB 39.660 - 179 F N 126.691 - 180 Y HN 7.995 - 180 Y HA 4.826 - 180 Y C 174.006 - 180 Y CA 56.075 - 180 Y CB 38.881 - 180 Y N 128.601 - 181 Y HN 9.480 - 181 Y C 175.465 - 181 Y CA 60.296 - 181 Y CB 38.685 - 181 Y N 124.315 - 182 A HN 7.871 - 182 A HA 3.963 - 182 A C 176.037 - 182 A CA 50.767 - 182 A CB 20.188 - 182 A N 121.686 - 183 E HN 11.473 - 183 E C 177.982 - 183 E CA 58.220 - 183 E CB 30.637 - 183 E N 120.883 - 184 D HN 8.768 - 184 D HA 4.737 - 184 D C 178.154 - 184 D CA 58.583 - 184 D CB 42.775 - 184 D N 121.978 - 185 D HN 8.346 - 185 D HA 4.246 - 185 D C 177.124 - 185 D CA 56.402 - 185 D CB 40.439 - 185 D N 112.771 - 186 H HN 7.821 - 186 H HA 4.707 - 186 H C 176.494 - 186 H CA 58.271 - 186 H CB 33.430 - 186 H N 113.202 - 187 Q HN 7.580 - 187 Q HA 4.424 - 187 Q C 176.637 - 187 Q CA 55.312 - 187 Q N 119.789 - 188 Q HN 10.732 - 188 Q HA 4.185 - 188 Q C 177.152 - 188 Q CA 58.083 - 188 Q CB 26.001 - 188 Q N 123.628 - 189 Y HN 7.706 - 189 Y HA 4.186 - 189 Y C 178.383 - 189 Y CA 63.588 - 189 Y N 119.610 - 190 L HN 10.354 - 190 L HA 4.231 - 190 L C 178.354 - 190 L CA 56.075 - 190 L CB 42.146 - 190 L N 115.809 - 191 H HN 7.787 - 191 H HA 4.499 - 191 H C 176.414 - 191 H CA 59.041 - 191 H CB 32.584 - 191 H N 118.943 - 192 K HN 6.980 - 192 K HA 3.695 - 192 K C 176.671 - 192 K CA 58.273 - 192 K CB 33.734 - 192 K N 117.962 - 193 N HN 8.001 - 193 N HA 4.781 - 193 N C 172.075 - 193 N CA 50.298 - 193 N CB 38.334 - 193 N N 114.568 - 202 G HN 8.463 - 202 G HA2 3.858 - 202 G HA3 3.858 - 202 G C 175.179 - 202 G CA 44.094 - 202 G N 109.310 - 203 I HA 4.525 - 203 I C 176.924 - 203 I CA 61.277 - 203 I CB 38.013 - 204 G HN 8.570 - 204 G HA2 4.111 - 204 G HA3 3.561 - 204 G C 173.891 - 204 G CA 46.024 - 204 G N 111.838 - 205 V HN 7.224 - 205 V HA 4.142 - 205 V C 175.415 - 205 V CA 61.549 - 205 V CB 33.878 - 205 V N 120.236 - 206 C HN 8.450 - 206 C HA 4.692 - 206 C C 174.187 - 206 C CA 57.680 - 206 C N 122.389 - 209 P C 176.695 - 209 P CA 62.517 - 209 P CB 32.401 - -S2 -2 0.431942866312 L -3 0.490329038654 F -4 0.610319189983 D -5 0.601087488653 K -6 0.582935061369 K -7 0.601801145163 H -8 0.6640598092 L -9 0.752114218914 V -10 0.808890631794 S -11 0.857791528396 P -12 0.833224423382 A -13 0.812185198306 D -14 0.793274389807 A -15 0.795036899577 L -16 0.785594413271 P -17 0.767090931865 G -18 0.751933536205 R -19 0.726770167948 N -20 0.728458916672 T -21 0.716909991866 P -22 0.733228717495 M -23 0.720767939843 P -24 0.747989317415 V -25 0.776781442795 A -26 0.841087955965 T -27 0.879714298663 L -28 0.903409259999 H -29 0.891104886323 A -30 0.866333298786 V -31 0.817191745639 N -32 0.771896272481 G -33 0.736921284617 H -34 0.71391354041 S -35 0.681821493298 M -36 0.665657124963 T -37 0.67982276555 N -38 0.739750403158 V -39 0.797819574125 P -40 0.82991617925 D -41 0.821900798902 G -42 0.827909203661 M -43 0.849317251499 E -44 0.883710947466 I -45 0.900824510227 A -46 0.900783918648 I -47 0.902743723122 F -48 0.901673949356 A -49 0.903894488544 M -50 0.899606240426 G -51 0.899279135398 C -53 0.875195465742 W -54 0.872129694313 G -55 0.882790217465 V -56 0.898451237619 E -57 0.904169422267 R -58 0.908018538081 L -59 0.901995105428 F -60 0.862053037572 W -61 0.763496532228 Q -62 0.697769808189 L -63 0.681202453829 P -64 0.735608625873 G -65 0.796290237748 V -66 0.851830160896 Y -67 0.882648844763 S -68 0.901884888421 T -69 0.902312812632 A -70 0.905350207932 A -71 0.908619991444 G -72 0.900483112076 Y -73 0.87838036431 T -74 0.85041613333 G -75 0.837928813738 G -76 0.809512431804 Y -77 0.806789728849 T -80 0.843658721651 P -81 0.882749107169 T -82 0.918677497976 Y -83 0.92843973169 R -84 0.92906331255 E -85 0.918297203566 V -86 0.894811881936 C -87 0.861804615968 S -88 0.841308219385 G -89 0.82174570804 D -90 0.824753817509 T -91 0.823094580896 G -92 0.848297218478 H -93 0.871809038051 A -94 0.906619071233 E -95 0.921745610151 A -96 0.920282089289 V -97 0.896695644416 R -98 0.895297947519 I -99 0.897319775876 V -100 0.900754325138 Y -101 0.823367220799 D -102 0.722310026061 P -103 0.711837812445 S -104 0.759049692902 V -105 0.87174411091 I -106 0.899184211845 S -107 0.911983857251 Y -108 0.909502797981 E -109 0.897339822409 Q -110 0.884688094067 L -111 0.883298374764 L -112 0.893688866984 Q -113 0.903594788128 V -114 0.900978164176 F -115 0.893989569941 W -116 0.880353331007 E -117 0.859369371854 N -118 0.832180968691 H -119 0.818904331982 D -120 0.795000767059 P -121 0.760747092798 A -122 0.729240556424 Q -123 0.741709335178 G -124 0.774209049932 M -125 0.809390299748 R -126 0.807922934384 Q -127 0.81640795625 G -128 0.792385776656 N -129 0.78009573405 D -130 0.747115230087 H -131 0.745286055231 G -132 0.758322905985 T -133 0.806450558813 Q -134 0.863041564417 Y -135 0.906847429521 R -136 0.916341973557 S -137 0.914483043656 A -138 0.896556263751 I -139 0.88126015287 Y -140 0.850638365107 P -141 0.832487266867 L -142 0.843678481446 T -143 0.87035296807 P -144 0.906261451923 E -145 0.911872614334 Q -146 0.917907202023 D -147 0.908159767511 A -148 0.903429462589 A -149 0.896443206381 A -150 0.895725052536 R -151 0.892222795458 A -152 0.897738147175 S -153 0.90491250466 L -154 0.914964938848 E -155 0.910933885416 R -156 0.904778258891 F -157 0.888410665085 Q -158 0.88715778536 A -159 0.885928721959 A -160 0.886709090192 M -161 0.858311844058 L -162 0.835001877941 A -163 0.816346050467 A -164 0.81430403627 D -165 0.75958290832 D -166 0.692758295546 D -167 0.669574462909 R -168 0.711234650117 H -169 0.797153804639 I -170 0.841399914236 T -171 0.848163819131 T -172 0.839195458015 E -173 0.834715774253 I -174 0.821253001513 A -175 0.77562965826 N -176 0.755569751815 A -177 0.760547518295 T -178 0.807881764105 P -179 0.835418248431 F -180 0.845763373271 Y -181 0.847303329724 Y -182 0.862744963488 A -183 0.885031927562 E -184 0.901898538362 D -185 0.893432571541 D -186 0.871239804788 H -187 0.861106291688 Q -188 0.86664840922 Q -189 0.882480553285 Y -190 0.881252589252 L -191 0.870217775976 H -192 0.838763431154 K -193 0.782638924244 N -202 0.672796374915 G -203 0.644064958341 I -204 0.628389880984 G -205 0.611243684373 V -206 0.568186602486 C -209 0.552430967939 P - -pH -7.10 diff --git a/train_model/shifts/6093.tab b/train_model/shifts/6093.tab deleted file mode 100644 index 6eed4b0..0000000 --- a/train_model/shifts/6093.tab +++ /dev/null @@ -1,940 +0,0 @@ -REMARK 89 T HN 8.367 30.500 16.651 -REMARK 89 T N 121.330 30.500 16.651 -REMARK 89 T CA 64.359 30.500 16.651 -REMARK 89 T HA 3.962 30.500 16.651 -REMARK 89 T CB 65.727 30.500 16.651 -REMARK 90 S HN 7.794 35.370 16.651 -REMARK 90 S N 118.588 35.370 16.651 -REMARK 90 S CA 57.183 35.370 16.651 -REMARK 90 S HA 4.240 35.370 16.651 -REMARK 90 S CB 63.620 35.370 16.651 -REMARK 91 N HN 9.537 37.270 16.651 -REMARK 91 N N 125.745 37.270 16.651 -REMARK 91 N CA 52.872 37.270 16.651 -REMARK 91 N CB 39.509 37.270 16.651 -REMARK 92 T N 113.298 35.453 16.651 -REMARK 92 T CA 62.810 35.453 16.651 -REMARK 92 T HA 4.082 35.453 16.651 -REMARK 92 T CB 68.960 35.453 16.651 -REMARK 93 S HN 8.046 30.033 16.651 -REMARK 93 S N 116.424 30.033 16.651 -REMARK 93 S CA 58.525 30.033 16.651 -REMARK 93 S HA 4.193 30.033 16.651 -REMARK 93 S CB 64.222 30.033 16.651 -REMARK 106 P CA 64.102 27.140 16.651 -REMARK 106 P HA 4.144 27.140 16.651 -REMARK 106 P CB 31.239 27.140 16.651 -REMARK 106 P CG 28.290 27.140 16.651 -REMARK 149 I HN 7.073 27.783 16.651 -REMARK 149 I N 120.422 27.783 16.651 -REMARK 149 I CA 63.566 27.783 16.651 -REMARK 149 I HA 3.242 27.783 16.651 -REMARK 149 I CB 39.263 27.783 16.651 -REMARK 150 Y HN 7.850 33.467 16.651 -REMARK 150 Y N 119.983 33.467 16.651 -REMARK 150 Y CA 54.826 33.467 16.651 -REMARK 150 Y HA 4.607 33.467 16.651 -REMARK 150 Y CB 37.889 33.467 16.651 - -DATA SEQUENCE AQIDLNITcR FAGVFHVEKN GRYSISRTEA ADLcKAFNST LPTMAQMEKA -DATA SEQUENCE LSIGFETcRY GFIEGHVVIP RIHPNSIcAA NNTGVYILTS NTSQYDTYcF -DATA SEQUENCE NASAPPEEDc TSVTDLPNAF DGPITITIVN RDGTRYVQKG EYRTNPEDIY -DATA SEQUENCE PSNPTDDDV - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 A CA 52.109 - 1 A HA 4.183 - 1 A CB 20.101 - 2 Q HN 8.262 - 2 Q N 122.252 - 2 Q CA 54.585 - 2 Q HA 5.314 - 2 Q CB 31.785 - 3 I HN 8.592 - 3 I N 123.892 - 3 I CA 61.542 - 3 I HA 4.522 - 3 I CB 42.382 - 4 D HN 8.702 - 4 D N 128.224 - 4 D CA 52.634 - 4 D HA 5.411 - 4 D CB 42.173 - 5 L HN 9.409 - 5 L N 123.345 - 5 L CA 52.603 - 5 L HA 5.154 - 5 L CB 43.585 - 5 L CG 26.306 - 6 N HN 8.921 - 6 N N 123.252 - 6 N CA 52.712 - 6 N HA 5.471 - 6 N CB 45.483 - 7 I HN 8.287 - 7 I N 120.216 - 7 I CA 59.150 - 7 I HA 5.874 - 7 I CB 41.706 - 8 T HN 7.945 - 8 T N 111.682 - 8 T CA 61.481 - 8 T HA 4.735 - 8 T CB 73.676 - 9 c HN 8.863 - 9 c N 114.253 - 9 c CA 59.188 - 9 c HA 4.720 - 9 c CB 45.485 - 10 R HN 8.483 - 10 R N 120.927 - 10 R CA 55.285 - 10 R HA 5.092 - 10 R CB 30.649 - 10 R CG 28.363 - 12 A HN 8.009 - 12 A N 127.779 - 12 A CA 53.123 - 12 A HA 4.256 - 12 A CB 16.526 - 13 G HN 8.807 - 13 G CA 46.588 - 13 G HA3 4.351 - 13 G HA2 3.249 - 14 V HN 7.870 - 14 V N 122.600 - 14 V CA 61.919 - 14 V HA 5.301 - 14 V CB 32.054 - 15 F HN 9.121 - 15 F N 120.433 - 15 F CA 54.360 - 15 F HA 5.108 - 15 F CB 41.715 - 16 H HN 8.850 - 16 H N 121.928 - 16 H CA 54.853 - 16 H HA 5.073 - 16 H CB 34.981 - 17 V HN 8.320 - 17 V N 125.727 - 17 V CA 60.897 - 17 V HA 4.414 - 17 V CB 33.924 - 18 E HN 8.040 - 18 E N 125.610 - 18 E CA 53.755 - 18 E HA 4.455 - 18 E CB 33.564 - 19 K HN 9.858 - 19 K N 133.940 - 19 K CA 54.717 - 19 K HA 5.300 - 19 K CB 35.034 - 20 N HN 9.680 - 20 N N 122.266 - 20 N CA 54.243 - 20 N HA 4.621 - 20 N CB 37.291 - 21 G HN 8.835 - 21 G N 104.757 - 21 G CA 46.624 - 21 G HA3 3.843 - 21 G HA2 3.778 - 22 R HN 7.897 - 22 R N 116.106 - 22 R CA 54.469 - 22 R HA 4.553 - 23 Y HN 7.694 - 23 Y N 119.729 - 23 Y CA 58.441 - 23 Y HA 5.050 - 23 Y CB 36.353 - 24 S HN 7.967 - 24 S N 118.551 - 24 S CA 58.504 - 24 S HA 4.598 - 24 S CB 64.067 - 25 I HN 9.286 - 25 I N 125.607 - 25 I CA 61.902 - 25 I HA 4.499 - 25 I CB 38.874 - 26 S HN 8.094 - 26 S N 123.339 - 26 S CA 57.016 - 26 S HA 5.225 - 26 S CB 65.778 - 27 R HN 8.946 - 27 R N 121.073 - 27 R CA 59.760 - 27 R HA 2.524 - 27 R CB 29.854 - 27 R CG 26.892 - 29 E HN 8.027 - 29 E N 126.588 - 29 E CA 59.761 - 29 E HA 4.031 - 29 E CB 29.079 - 29 E CG 37.420 - 30 A HN 8.733 - 30 A N 123.427 - 30 A CA 56.040 - 30 A HA 3.817 - 30 A CB 17.633 - 31 A HN 6.976 - 31 A N 116.292 - 31 A CA 54.581 - 31 A HA 3.916 - 31 A CB 18.372 - 32 D HN 7.259 - 32 D N 119.988 - 32 D CA 57.372 - 32 D HA 4.668 - 32 D CB 40.532 - 33 L HN 9.470 - 33 L N 126.592 - 33 L CA 57.799 - 33 L HA 3.692 - 33 L CB 41.706 - 33 L CG 27.403 - 34 c HN 8.598 - 34 c N 114.627 - 34 c CA 56.624 - 34 c HA 4.638 - 34 c CB 32.945 - 35 K HN 8.130 - 35 K N 122.578 - 35 K CA 60.307 - 35 K HA 4.461 - 35 K CB 32.224 - 35 K CG 25.194 - 36 A HN 8.111 - 36 A N 125.271 - 36 A CA 55.526 - 36 A HA 3.939 - 36 A CB 17.887 - 37 F HN 7.603 - 37 F N 114.800 - 37 F CA 59.480 - 37 F HA 4.566 - 37 F CB 39.740 - 38 N HN 8.954 - 38 N N 122.773 - 38 N CA 54.648 - 38 N HA 4.636 - 38 N CB 37.330 - 39 S HN 8.163 - 39 S N 111.674 - 39 S CA 58.698 - 39 S HA 5.243 - 39 S CB 67.371 - 40 T HN 9.005 - 40 T N 112.095 - 40 T CA 59.268 - 40 T HA 4.917 - 40 T CB 71.773 - 41 L HN 8.996 - 41 L N 124.419 - 41 L CA 54.229 - 41 L HA 5.021 - 41 L CB 41.674 - 41 L CG 28.363 - 42 P CA 58.294 - 42 P HA 5.374 - 42 P CB 33.068 - 43 T HN 8.392 - 43 T N 111.219 - 43 T CA 60.204 - 43 T HA 4.639 - 43 T CB 71.266 - 44 M HN 8.907 - 44 M N 120.970 - 44 M CA 57.612 - 44 M HA 4.160 - 44 M CB 30.156 - 44 M CG 32.108 - 45 A HN 8.304 - 45 A N 120.387 - 45 A CA 54.914 - 45 A HA 4.182 - 45 A CB 18.080 - 46 Q HN 7.621 - 46 Q N 119.118 - 46 Q CA 58.588 - 46 Q HA 3.837 - 46 Q CB 26.886 - 46 Q CG 33.435 - 47 M HN 8.052 - 47 M N 119.549 - 47 M CA 56.321 - 47 M HA 4.520 - 47 M CB 30.909 - 47 M CG 33.305 - 48 E HN 8.735 - 48 E N 120.078 - 48 E CA 59.771 - 48 E HA 3.822 - 48 E CB 29.404 - 48 E CG 37.264 - 49 K HN 7.865 - 49 K N 121.182 - 49 K CA 58.379 - 49 K HA 4.215 - 49 K CB 30.926 - 49 K CG 24.648 - 50 A HN 7.748 - 50 A N 123.551 - 50 A CA 55.443 - 50 A HA 3.910 - 50 A CB 17.980 - 51 L HN 8.532 - 51 L N 121.613 - 51 L CA 58.217 - 51 L HA 4.558 - 51 L CB 42.975 - 51 L CG 26.871 - 52 S HN 7.847 - 52 S N 114.542 - 52 S CA 61.455 - 52 S HA 4.314 - 52 S CB 63.009 - 53 I HN 7.368 - 53 I N 114.796 - 53 I CA 60.278 - 53 I HA 4.830 - 53 I CB 38.283 - 54 G HN 7.692 - 54 G N 106.803 - 54 G CA 45.328 - 54 G HA3 4.685 - 54 G HA2 3.545 - 55 F HN 7.833 - 55 F N 124.317 - 55 F CA 57.486 - 55 F HA 3.490 - 55 F CB 40.122 - 56 E HN 6.811 - 56 E N 119.283 - 56 E CA 54.167 - 56 E HA 4.198 - 56 E CB 32.765 - 56 E CG 35.065 - 57 T HN 7.880 - 57 T N 110.357 - 57 T CA 59.065 - 57 T HA 4.476 - 57 T CB 69.408 - 58 c HN 8.874 - 58 c N 119.876 - 58 c CA 55.869 - 58 c HA 4.914 - 58 c CB 47.604 - 59 R HN 7.847 - 59 R N 119.264 - 59 R CA 52.942 - 59 R HA 4.842 - 59 R CB 33.647 - 60 Y HN 8.327 - 60 Y N 123.042 - 60 Y CA 56.342 - 60 Y HA 4.696 - 60 Y CB 40.094 - 61 G HN 9.129 - 61 G N 105.610 - 61 G CA 44.900 - 61 G HA3 4.444 - 61 G HA2 3.280 - 62 F HN 7.795 - 62 F N 120.428 - 62 F CA 61.444 - 62 F HA 4.856 - 62 F CB 40.440 - 63 I HN 8.715 - 63 I N 110.808 - 63 I CA 60.514 - 63 I HA 4.624 - 63 I CB 39.821 - 64 E HN 9.127 - 64 E N 122.651 - 64 E CA 58.747 - 64 E HA 4.172 - 64 E CB 29.508 - 64 E CG 35.772 - 65 G HN 8.533 - 65 G N 116.735 - 65 G CA 46.036 - 65 G HA3 3.949 - 65 G HA2 3.637 - 66 H HN 7.058 - 66 H N 114.484 - 66 H CA 55.248 - 66 H HA 4.990 - 66 H CB 34.176 - 67 V HN 8.793 - 67 V N 123.023 - 67 V CA 62.928 - 67 V HA 4.234 - 67 V CB 32.452 - 68 V HN 8.615 - 68 V N 115.134 - 68 V CA 57.611 - 68 V HA 6.010 - 68 V CB 37.255 - 69 I HN 8.437 - 69 I N 116.809 - 69 I CA 57.646 - 69 I HA 4.710 - 69 I CB 42.228 - 71 R HN 8.052 - 71 R N 120.863 - 71 R CA 52.639 - 71 R CB 30.570 - 72 I HN 8.399 - 72 I N 120.827 - 72 I CA 60.792 - 72 I HA 4.419 - 72 I CB 39.148 - 73 H HN 8.203 - 73 H N 125.176 - 73 H CA 55.403 - 74 P CA 63.545 - 74 P CB 30.972 - 74 P CG 29.000 - 75 N HN 9.063 - 75 N N 124.747 - 75 N CA 53.489 - 75 N HA 4.761 - 75 N CB 42.306 - 76 S HN 8.138 - 76 S N 112.421 - 76 S CA 61.843 - 76 S HA 4.121 - 76 S CB 63.386 - 77 I HN 7.817 - 77 I N 115.502 - 77 I CA 61.486 - 77 I HA 4.433 - 77 I CB 38.187 - 78 c HN 7.491 - 78 c N 118.898 - 78 c CA 53.727 - 78 c HA 4.697 - 78 c CB 42.914 - 79 A HN 8.981 - 79 A N 124.224 - 79 A CA 52.836 - 79 A HA 3.640 - 79 A CB 17.514 - 80 A HN 8.146 - 80 A N 119.298 - 80 A CA 53.202 - 80 A HA 3.976 - 80 A CB 16.931 - 81 N HN 7.360 - 81 N N 109.930 - 81 N CA 55.245 - 81 N HA 4.067 - 81 N CB 38.884 - 82 N HN 7.710 - 82 N N 117.146 - 82 N CA 54.396 - 82 N HA 4.521 - 82 N CB 36.233 - 83 T HN 8.232 - 83 T N 107.665 - 83 T CA 60.259 - 83 T HA 4.515 - 83 T CB 71.707 - 84 G HN 8.934 - 84 G N 108.872 - 84 G CA 44.402 - 84 G HA3 4.354 - 84 G HA2 3.619 - 85 V HN 8.653 - 85 V N 121.207 - 85 V CA 62.847 - 85 V HA 3.954 - 85 V CB 29.372 - 86 Y HN 8.172 - 86 Y N 130.242 - 86 Y CA 58.557 - 86 Y HA 4.337 - 86 Y CB 38.405 - 87 I HN 7.333 - 87 I N 127.132 - 87 I CA 60.846 - 87 I HA 4.066 - 87 I CB 39.388 - 88 L HN 8.383 - 88 L N 129.179 - 88 L CA 53.695 - 88 L HA 4.241 - 88 L CB 42.992 - 88 L CG 26.888 - 94 Q HN 7.197 - 94 Q N 118.677 - 94 Q CA 54.783 - 94 Q HA 4.833 - 94 Q CB 32.085 - 94 Q CG 33.444 - 95 Y HN 8.598 - 95 Y N 119.497 - 95 Y CA 57.989 - 95 Y HA 4.691 - 95 Y CB 41.086 - 96 D HN 7.747 - 96 D N 120.120 - 96 D CA 54.589 - 96 D HA 5.598 - 96 D CB 40.522 - 97 T HN 7.997 - 97 T N 111.118 - 97 T CA 62.531 - 97 T HA 5.143 - 97 T CB 71.399 - 98 Y HN 8.542 - 98 Y N 123.345 - 98 Y CA 56.895 - 98 Y HA 5.546 - 98 Y CB 41.321 - 99 c HN 8.459 - 99 c N 113.770 - 99 c CA 51.617 - 99 c HA 5.371 - 99 c CB 42.113 - 100 F HN 9.879 - 100 F N 120.619 - 100 F CA 56.410 - 100 F HA 5.327 - 100 F CB 41.614 - 101 N HN 8.998 - 101 N N 128.612 - 101 N CA 51.610 - 101 N HA 4.805 - 101 N CB 40.353 - 102 A HN 8.675 - 102 A N 127.732 - 102 A CA 53.869 - 102 A HA 3.901 - 102 A CB 18.603 - 103 S HN 8.103 - 103 S N 112.153 - 103 S CA 58.631 - 103 S HA 4.460 - 103 S CB 63.699 - 104 A HN 6.834 - 104 A N 125.548 - 104 A CA 50.530 - 104 A HA 4.394 - 104 A CB 18.102 - 107 E HN 7.753 - 107 E N 116.101 - 107 E CA 54.981 - 107 E HA 4.567 - 107 E CB 30.203 - 107 E CG 35.693 - 108 E HN 8.218 - 108 E N 123.445 - 108 E CA 56.383 - 108 E HA 4.353 - 108 E CB 30.128 - 108 E CG 36.163 - 109 D HN 9.385 - 109 D N 127.344 - 109 D CA 53.059 - 109 D HA 4.904 - 109 D CB 43.315 - 110 c HN 9.267 - 110 c N 124.215 - 110 c CA 53.067 - 110 c HA 4.941 - 110 c CB 40.914 - 111 T HN 8.121 - 111 T N 119.108 - 111 T CA 64.580 - 111 T HA 3.953 - 111 T CB 69.209 - 112 S HN 8.642 - 112 S N 122.150 - 112 S CA 60.218 - 112 S HA 3.938 - 112 S CB 63.030 - 113 V HN 8.789 - 113 V N 128.322 - 113 V CA 62.676 - 113 V HA 3.992 - 113 V CB 32.031 - 114 T HN 8.007 - 114 T N 113.830 - 114 T CA 60.810 - 114 T HA 3.484 - 114 T CB 69.626 - 115 D HN 7.321 - 115 D N 116.956 - 115 D CA 53.089 - 115 D HA 4.294 - 115 D CB 42.037 - 116 L HN 8.793 - 116 L N 119.271 - 116 L CA 51.501 - 116 L HA 4.473 - 116 L CB 41.164 - 116 L CG 26.378 - 117 P CA 64.592 - 117 P HA 4.251 - 117 P CB 32.188 - 117 P CG 29.557 - 118 N HN 8.104 - 118 N N 113.095 - 118 N CA 51.366 - 118 N HA 5.292 - 118 N CB 43.814 - 119 A HN 7.117 - 119 A N 122.049 - 119 A CA 52.713 - 119 A HA 4.200 - 119 A CB 18.612 - 120 F HN 8.091 - 120 F N 119.019 - 120 F CA 54.170 - 120 F HA 5.174 - 120 F CB 39.958 - 121 D HN 8.423 - 121 D N 118.579 - 121 D CA 55.731 - 121 D HA 4.703 - 121 D CB 41.634 - 122 G HN 7.873 - 122 G N 108.636 - 122 G CA 45.532 - 122 G HA3 4.142 - 122 G HA2 3.963 - 123 P CA 63.460 - 123 P CB 32.203 - 124 I HN 8.142 - 124 I N 124.751 - 124 I CA 59.886 - 124 I HA 4.043 - 124 I CB 36.056 - 125 T HN 8.262 - 125 T N 122.388 - 125 T CA 63.846 - 125 T HA 4.385 - 125 T CB 68.854 - 126 I HN 9.377 - 126 I N 120.043 - 126 I CA 60.326 - 126 I HA 5.060 - 126 I CB 39.552 - 127 T HN 9.093 - 127 T N 123.136 - 127 T CA 61.228 - 127 T HA 5.310 - 127 T CB 69.793 - 128 I HN 9.396 - 128 I N 127.343 - 128 I CA 60.894 - 128 I HA 4.560 - 128 I CB 40.333 - 129 V HN 9.157 - 129 V N 127.473 - 129 V CA 61.848 - 129 V HA 4.550 - 129 V CB 32.129 - 130 N HN 8.499 - 130 N N 123.903 - 130 N CA 53.694 - 130 N HA 4.943 - 130 N CB 42.149 - 131 R HN 9.282 - 131 R N 123.306 - 131 R CA 58.330 - 131 R HA 4.264 - 131 R CB 29.641 - 131 R CG 26.293 - 132 D HN 7.936 - 132 D N 116.529 - 132 D CA 53.690 - 132 D HA 4.506 - 132 D CB 39.580 - 133 G HN 8.210 - 133 G N 108.680 - 133 G CA 44.918 - 133 G HA3 4.364 - 133 G HA2 3.620 - 134 T HN 8.286 - 134 T N 116.092 - 134 T CA 63.495 - 134 T HA 4.090 - 134 T CB 69.704 - 135 R HN 8.094 - 135 R N 124.208 - 135 R CA 54.327 - 135 R HA 5.608 - 135 R CB 33.657 - 135 R CG 27.947 - 136 Y HN 8.793 - 136 Y N 123.122 - 136 Y CA 57.573 - 136 Y HA 4.719 - 136 Y CB 42.315 - 137 V HN 8.481 - 137 V N 122.583 - 137 V CA 61.065 - 137 V HA 5.117 - 137 V CB 34.436 - 138 Q HN 9.440 - 138 Q N 127.841 - 138 Q CA 54.376 - 138 Q HA 4.693 - 138 Q CB 33.218 - 138 Q CG 33.381 - 139 K HN 8.566 - 139 K N 124.205 - 139 K CA 54.032 - 139 K HA 5.542 - 139 K CB 33.369 - 139 K CG 24.613 - 140 G HN 9.069 - 140 G N 114.808 - 140 G CA 46.705 - 140 G HA3 4.191 - 140 G HA2 3.965 - 141 E HN 7.952 - 141 E N 118.705 - 141 E CA 54.762 - 141 E HA 3.994 - 141 E CB 32.533 - 142 Y HN 8.698 - 142 Y N 116.996 - 142 Y CA 57.087 - 142 Y HA 4.397 - 142 Y CB 41.499 - 143 R HN 8.894 - 143 R N 127.829 - 143 R CA 57.578 - 143 R HA 4.110 - 143 R CB 30.564 - 144 T HN 8.751 - 144 T N 111.356 - 144 T CA 61.670 - 144 T HA 4.425 - 144 T CB 70.573 - 145 N HN 8.745 - 145 N N 124.857 - 145 N CA 49.892 - 145 N HA 5.243 - 145 N CB 44.255 - 146 P CA 65.332 - 146 P HA 4.177 - 146 P CB 32.226 - 146 P CG 27.417 - 147 E HN 7.888 - 147 E N 115.240 - 147 E CA 58.055 - 147 E HA 4.094 - 147 E CB 29.446 - 147 E CG 36.732 - 148 D HN 7.758 - 148 D N 115.073 - 148 D CA 54.925 - 148 D HA 4.701 - 148 D CB 41.045 - 151 P CA 63.078 - 151 P HA 4.559 - 151 P CB 32.238 - 151 P CG 27.397 - 152 S HN 8.692 - 152 S N 117.294 - 152 S CA 58.794 - 152 S HA 4.440 - 152 S CB 63.701 - 153 N HN 8.403 - 153 N N 120.770 - 153 N CA 51.425 - 153 N HA 5.080 - 153 N CB 38.903 - 154 P CA 63.536 - 154 P HA 4.542 - 154 P CB 32.257 - 154 P CG 27.378 - 155 T HN 8.278 - 155 T N 113.448 - 155 T CA 61.520 - 155 T HA 4.437 - 155 T CB 70.072 - 156 D HN 8.273 - 156 D N 122.244 - 156 D CA 54.482 - 156 D HA 4.665 - 156 D CB 41.077 - 157 D HN 8.210 - 157 D N 120.057 - 157 D CA 54.440 - 157 D HA 4.637 - 157 D CB 41.237 - 158 D HN 8.272 - 158 D N 121.267 - 158 D CA 54.404 - 158 D HA 4.664 - 158 D CB 41.021 - 159 V HN 7.555 - 159 V N 123.538 - 159 V CA 63.656 - 159 V HA 4.047 - 159 V CB 33.398 - -S2 -1 0.815961262386 A -2 0.832418218399 Q -3 0.854796994296 I -4 0.879849417994 D -5 0.90055493348 L -6 0.914819355796 N -7 0.920167477663 I -8 0.902202915042 T -9 0.888477933625 C -10 0.838276514843 R -12 0.796366466308 A -13 0.835625060697 G -14 0.873721964396 V -15 0.889787073585 F -16 0.867831868344 H -17 0.868108526136 V -18 0.868284663238 E -19 0.877520441631 K -20 0.84002840535 N -21 0.814538450003 G -22 0.790107557958 R -23 0.770975052979 Y -24 0.770026792301 S -25 0.808373052088 I -26 0.879437390144 S -27 0.932315188911 R -29 0.919544839887 E -30 0.905310357701 A -31 0.898157999283 A -32 0.895606943492 D -33 0.889900697179 L -34 0.878873953019 C -35 0.862433651406 K -36 0.83128636677 A -37 0.807452066755 F -38 0.810019349406 N -39 0.833856762091 S -40 0.872630836074 T -41 0.886542731882 L -42 0.898458745947 P -43 0.871643870103 T -44 0.859821755654 M -45 0.832518456285 A -46 0.840717621227 Q -47 0.829122727081 M -48 0.848700818738 E -49 0.843079178969 K -50 0.853481879888 A -51 0.849375623357 L -52 0.857510887223 S -53 0.865992654637 I -54 0.867970125143 G -55 0.870563595164 F -56 0.878079971984 E -57 0.894551157752 T -58 0.908470655339 C -59 0.898863572382 R -60 0.871642688755 Y -61 0.858388047466 G -62 0.856884865884 F -63 0.861296601203 I -64 0.842898718514 E -65 0.804822841709 G -66 0.823959568117 H -67 0.859461380144 V -68 0.929709394429 V -69 0.922971497045 I -71 0.857950877285 R -72 0.791296822939 I -73 0.746070206638 H -74 0.730075876127 P -75 0.755490607748 N -76 0.812669903289 S -77 0.85456041152 I -78 0.893582405635 C -79 0.881103840865 A -80 0.868989727154 A -81 0.858256684806 N -82 0.84088393532 N -83 0.816016603957 T -84 0.769171907127 G -85 0.709057548726 V -86 0.678405339713 Y -87 0.679932561777 I -88 0.720834365615 L -94 0.864464751721 Q -95 0.851215065125 Y -96 0.865770847163 D -97 0.891289744212 T -98 0.925050883353 Y -99 0.940545491276 C -100 0.911323731909 F -101 0.836404177367 N -102 0.732764692969 A -103 0.637547071398 S -104 0.614021759845 A -107 0.691212181414 E -108 0.731559973409 E -109 0.817201248261 D -110 0.902898651331 C -111 0.8917501809 T -112 0.866975773831 S -113 0.838640185456 V -114 0.840433500731 T -115 0.826759694875 D -116 0.829722628375 L -117 0.813509715513 P -118 0.835714400965 N -119 0.834196750829 A -120 0.852475214731 F -121 0.812723334876 D -122 0.774454736115 G -123 0.736703263956 P -124 0.761979464322 I -125 0.810610551316 T -126 0.866375366912 I -127 0.873136617413 T -128 0.840956986837 I -129 0.799158085467 V -130 0.761116531632 N -131 0.754294465642 R -132 0.76194622846 D -133 0.799796649574 G -134 0.834380085785 T -135 0.8739241619 R -136 0.877026679184 Y -137 0.892122916872 V -138 0.88681669818 Q -139 0.883109876196 K -140 0.843279480656 G -141 0.811172584116 E -142 0.762865051988 Y -143 0.753886876227 R -144 0.75153062409 T -145 0.793582024832 N -146 0.810508310249 P -147 0.823793509854 E -148 0.803159869722 D -151 0.601561974138 P -152 0.463135036862 S -153 0.372150140772 N -154 0.384142953229 P -155 0.420663656577 T -156 0.44972229133 D -157 0.408901754127 D -158 0.39780303484 D -159 0.399167560177 V - -pH -6.50 diff --git a/train_model/shifts/6111.tab b/train_model/shifts/6111.tab deleted file mode 100644 index 73a8238..0000000 --- a/train_model/shifts/6111.tab +++ /dev/null @@ -1,855 +0,0 @@ -REMARK 13 A HN 8.727 39.853 24.729 -REMARK 13 A HA 4.117 39.853 24.729 -REMARK 13 A C 178.138 39.853 24.729 -REMARK 13 A CA 54.505 39.853 24.729 -REMARK 13 A CB 17.875 39.853 24.729 -REMARK 13 A N 122.500 39.853 24.729 -REMARK 13 A HN 8.837 39.853 24.729 -REMARK 13 A HA 4.117 39.853 24.729 -REMARK 13 A C 177.858 39.853 24.729 -REMARK 13 A CA 54.195 39.853 24.729 -REMARK 13 A N 123.130 39.853 24.729 - -DATA SEQUENCE DGTcVNTNSQ ITANSQcVKS TATNcYIDNS QLVDTSIcTR SQYSDANVKK -DATA SEQUENCE SVTTDcNIDK SQVYLTTcTG SQYNGIYIRS STTTGTSISG PGcSISTcTI -DATA SEQUENCE TRGVATPAAA cKISGcSLSA M - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 D HA 4.707 - 1 D C 176.438 - 1 D CA 54.045 - 1 D CB 41.475 - 2 G HN 8.627 - 2 G HA2 4.150 - 2 G HA3 4.150 - 2 G C 174.758 - 2 G CA 45.685 - 2 G N 110.360 - 3 T HN 8.687 - 3 T HA 4.727 - 3 T CA 61.345 - 3 T CB 69.695 - 3 T N 111.320 - 6 N HN 8.567 - 6 N C 175.948 - 6 N CA 51.655 - 6 N CB 39.215 - 6 N N 128.290 - 7 T HN 8.827 - 7 T HA 4.367 - 7 T C 173.438 - 7 T CA 61.475 - 7 T CB 68.785 - 7 T N 123.500 - 8 N HN 9.257 - 8 N HA 4.287 - 8 N C 173.898 - 8 N CA 54.075 - 8 N CB 37.495 - 8 N N 123.820 - 9 S HN 8.717 - 9 S HA 5.137 - 9 S C 172.938 - 9 S CA 57.875 - 9 S CB 63.815 - 9 S N 110.450 - 10 Q HN 8.187 - 10 Q HA 4.417 - 10 Q C 172.718 - 10 Q CA 54.435 - 10 Q CB 29.115 - 10 Q CG 33.025 - 10 Q N 124.880 - 11 I HN 8.507 - 11 I HA 4.417 - 11 I C 176.338 - 11 I CA 59.955 - 11 I CB 38.205 - 11 I N 126.680 - 12 T HN 8.417 - 12 T HA 4.217 - 12 T C 175.698 - 12 T CA 62.725 - 12 T CB 70.425 - 12 T N 117.850 - 14 N HN 7.797 - 14 N HA 4.597 - 14 N C 175.308 - 14 N CA 51.555 - 14 N CB 36.495 - 14 N N 111.580 - 15 S HN 7.667 - 15 S HA 5.047 - 15 S C 173.138 - 15 S CA 58.745 - 15 S CB 65.845 - 15 S N 116.460 - 16 Q HN 8.417 - 16 Q HA 4.617 - 16 Q C 173.738 - 16 Q CA 54.265 - 16 Q CB 32.945 - 16 Q CG 33.175 - 16 Q N 118.220 - 17 c HN 8.737 - 17 c HA 5.467 - 17 c CA 53.685 - 17 c CB 45.655 - 17 c N 123.740 - 18 V HA 4.117 - 18 V C 175.048 - 18 V CA 61.275 - 18 V CB 35.645 - 19 K HN 9.267 - 19 K HA 3.987 - 19 K C 175.208 - 19 K CA 57.305 - 19 K CB 30.325 - 19 K CG 25.475 - 19 K N 129.640 - 20 S HN 7.107 - 20 S HA 5.297 - 20 S C 172.928 - 20 S CA 58.265 - 20 S CB 70.585 - 20 S N 109.630 - 21 T HN 7.967 - 21 T HA 4.867 - 21 T C 171.848 - 21 T CA 60.835 - 21 T CB 71.315 - 21 T N 116.590 - 22 A HN 8.927 - 22 A HA 5.157 - 22 A C 175.308 - 22 A CA 50.455 - 22 A CB 20.435 - 22 A N 128.190 - 23 T HN 9.127 - 23 T HA 5.127 - 23 T C 172.858 - 23 T CA 60.435 - 23 T CB 69.575 - 23 T N 125.930 - 24 N HN 8.727 - 24 N HA 4.407 - 24 N C 173.568 - 24 N CA 55.005 - 24 N CB 36.925 - 24 N N 121.820 - 25 c HN 8.287 - 25 c HA 5.377 - 25 c C 172.128 - 25 c CA 55.905 - 25 c CB 47.225 - 25 c N 112.190 - 26 Y HN 8.217 - 26 Y HA 4.967 - 26 Y C 173.388 - 26 Y CA 57.275 - 26 Y CB 40.085 - 26 Y N 123.970 - 27 I HN 8.577 - 27 I HA 4.127 - 27 I C 171.958 - 27 I CA 61.595 - 27 I CB 39.265 - 27 I N 126.750 - 28 D HN 8.037 - 28 D HA 5.247 - 28 D C 176.418 - 28 D CA 52.365 - 28 D CB 43.495 - 28 D N 125.760 - 29 N HN 7.707 - 29 N HA 4.067 - 29 N C 174.348 - 29 N CA 53.495 - 29 N CB 36.805 - 29 N N 131.540 - 30 S HN 8.227 - 30 S HA 5.497 - 30 S C 171.938 - 30 S CA 57.805 - 30 S CB 69.255 - 30 S N 111.010 - 31 Q HN 8.567 - 31 Q HA 5.057 - 31 Q C 172.408 - 31 Q CA 54.645 - 31 Q CB 29.655 - 31 Q CG 33.845 - 31 Q N 117.960 - 32 L HN 8.577 - 32 L HA 5.127 - 32 L C 174.368 - 32 L CA 53.275 - 32 L CB 43.715 - 32 L CG 27.975 - 32 L N 127.890 - 33 V HN 8.757 - 33 V HA 5.537 - 33 V C 177.108 - 33 V CA 58.485 - 33 V CB 36.875 - 33 V N 114.950 - 34 D HN 7.707 - 34 D HA 4.157 - 34 D C 173.718 - 34 D CA 58.295 - 34 D CB 39.295 - 34 D N 119.190 - 35 T HN 7.797 - 35 T HA 4.247 - 35 T C 174.468 - 35 T CA 62.035 - 35 T CB 67.755 - 35 T N 114.570 - 36 S HN 7.687 - 36 S HA 5.267 - 36 S C 174.638 - 36 S CA 58.385 - 36 S CB 66.995 - 36 S N 114.340 - 37 I HN 8.767 - 37 I HA 4.577 - 37 I C 173.428 - 37 I CA 61.035 - 37 I CB 41.065 - 37 I N 122.370 - 38 c HN 9.267 - 38 c HA 4.787 - 38 c C 173.388 - 38 c CA 56.305 - 38 c CB 43.305 - 38 c N 127.560 - 39 T HN 9.057 - 39 T HA 5.137 - 39 T C 174.678 - 39 T CA 61.955 - 39 T CB 70.045 - 39 T N 126.990 - 40 R HN 9.287 - 40 R HA 4.137 - 40 R C 174.268 - 40 R CA 56.775 - 40 R CB 28.025 - 40 R CG 30.525 - 40 R N 127.050 - 41 S HN 7.277 - 41 S HA 5.607 - 41 S C 172.348 - 41 S CA 56.445 - 41 S CB 67.675 - 41 S N 108.790 - 42 Q HN 8.187 - 42 Q HA 5.377 - 42 Q C 174.098 - 42 Q CA 54.195 - 42 Q CB 29.845 - 42 Q CG 33.825 - 42 Q N 120.590 - 43 Y HN 9.207 - 43 Y HA 5.957 - 43 Y C 176.028 - 43 Y CA 51.555 - 43 Y CB 41.155 - 43 Y N 123.660 - 44 S HN 8.877 - 44 S HA 5.357 - 44 S C 173.368 - 44 S CA 56.035 - 44 S CB 64.095 - 44 S N 117.380 - 45 D HN 7.677 - 45 D HA 4.657 - 45 D C 174.608 - 45 D CA 54.565 - 45 D CB 39.365 - 45 D N 124.330 - 46 A HN 8.667 - 46 A HA 5.317 - 46 A C 174.678 - 46 A CA 50.085 - 46 A CB 22.925 - 46 A N 119.290 - 47 N HN 8.107 - 47 N HA 5.057 - 47 N C 172.198 - 47 N CA 53.055 - 47 N CB 42.445 - 47 N N 119.910 - 48 V HN 9.077 - 48 V HA 4.357 - 48 V C 172.238 - 48 V CA 62.455 - 48 V CB 32.675 - 48 V N 128.080 - 49 K HN 8.487 - 49 K HA 5.047 - 49 K C 175.838 - 49 K CA 54.295 - 49 K CB 36.615 - 49 K CG 25.365 - 49 K N 125.740 - 50 K HN 8.237 - 50 K HA 4.027 - 50 K C 175.638 - 50 K CA 57.685 - 50 K CB 32.315 - 50 K CG 25.765 - 50 K N 133.810 - 51 S HN 8.327 - 51 S HA 5.177 - 51 S C 172.698 - 51 S CA 58.665 - 51 S CB 68.495 - 51 S N 113.680 - 52 V HN 8.517 - 52 V HA 4.967 - 52 V C 175.718 - 52 V CA 60.535 - 52 V CB 34.735 - 52 V N 122.500 - 53 T HN 9.097 - 53 T HA 5.627 - 53 T C 172.668 - 53 T CA 56.765 - 53 T CB 71.235 - 53 T N 114.660 - 54 T HN 9.237 - 54 T HA 5.247 - 54 T C 172.878 - 54 T CA 60.595 - 54 T CB 69.985 - 54 T N 126.400 - 55 D HN 8.157 - 55 D HA 4.807 - 55 D C 174.738 - 55 D CA 55.975 - 55 D CB 38.685 - 55 D N 121.350 - 56 c HN 7.767 - 56 c HA 5.847 - 56 c C 172.038 - 56 c CA 55.055 - 56 c CB 49.115 - 56 c N 110.240 - 57 N HN 7.767 - 57 N HA 5.497 - 57 N C 173.838 - 57 N CA 52.295 - 57 N CB 40.405 - 57 N N 120.930 - 58 I HN 9.347 - 58 I HA 4.447 - 58 I C 172.118 - 58 I CA 61.405 - 58 I CB 40.405 - 58 I N 124.860 - 59 D HN 8.657 - 59 D HA 6.057 - 59 D C 177.318 - 59 D CA 51.675 - 59 D CB 44.285 - 59 D N 126.930 - 60 K HN 9.157 - 60 K HA 4.477 - 60 K C 175.858 - 60 K CA 57.275 - 60 K CB 30.125 - 60 K CG 25.655 - 60 K N 127.030 - 61 S HN 6.437 - 61 S HA 5.777 - 61 S C 172.188 - 61 S CA 57.255 - 61 S CB 68.425 - 61 S N 107.040 - 62 Q HN 8.687 - 62 Q HA 4.997 - 62 Q C 173.308 - 62 Q CA 55.075 - 62 Q CB 29.625 - 62 Q CG 33.845 - 62 Q N 122.220 - 63 V HN 9.147 - 63 V HA 4.567 - 63 V C 174.978 - 63 V CA 60.615 - 63 V CB 34.595 - 63 V N 125.030 - 64 Y HN 8.857 - 64 Y HA 5.887 - 64 Y C 175.778 - 64 Y CA 54.835 - 64 Y CB 41.935 - 64 Y N 128.110 - 65 L HN 7.557 - 65 L HA 4.307 - 65 L C 175.428 - 65 L CA 55.095 - 65 L CB 39.825 - 65 L CG 25.255 - 65 L N 131.830 - 66 T HN 8.087 - 66 T HA 5.467 - 66 T C 172.758 - 66 T CA 61.985 - 66 T CB 74.485 - 66 T N 116.100 - 67 T HN 8.577 - 67 T HA 5.027 - 67 T C 171.818 - 67 T CA 61.635 - 67 T CB 69.615 - 67 T N 121.680 - 68 c HN 9.477 - 68 c HA 4.697 - 68 c C 173.238 - 68 c CA 55.855 - 68 c CB 43.435 - 68 c N 127.560 - 69 T HN 8.727 - 69 T HA 5.467 - 69 T C 176.438 - 69 T CA 61.495 - 69 T CB 70.565 - 69 T N 126.580 - 70 G HN 9.137 - 70 G HA2 4.510 - 70 G HA3 4.050 - 70 G C 174.308 - 70 G CA 48.285 - 70 G N 120.680 - 71 S HN 7.117 - 71 S HA 5.317 - 71 S C 172.698 - 71 S CA 57.085 - 71 S CB 68.535 - 71 S N 110.190 - 72 Q HN 8.517 - 72 Q HA 5.387 - 72 Q C 173.738 - 72 Q CA 53.605 - 72 Q CB 31.725 - 72 Q CG 33.345 - 72 Q N 122.500 - 73 Y HN 8.877 - 73 Y HA 5.697 - 73 Y C 176.188 - 73 Y CA 51.545 - 73 Y CB 40.955 - 73 Y N 123.470 - 74 N HN 8.417 - 74 N HA 5.567 - 74 N C 174.858 - 74 N CA 51.755 - 74 N CB 40.445 - 74 N N 121.950 - 75 G HN 7.867 - 75 G HA2 4.590 - 75 G HA3 3.950 - 75 G C 174.678 - 75 G CA 48.425 - 75 G N 115.080 - 76 I HN 7.717 - 76 I HA 5.307 - 76 I C 172.838 - 76 I CA 56.855 - 76 I CB 40.095 - 76 I N 111.040 - 77 Y HN 8.417 - 77 Y HA 5.447 - 77 Y C 172.738 - 77 Y CA 54.775 - 77 Y CB 39.375 - 77 Y N 122.960 - 78 I HN 8.787 - 78 I HA 5.327 - 78 I C 171.938 - 78 I CA 57.535 - 78 I CB 41.325 - 78 I N 125.400 - 79 R HN 8.187 - 79 R HA 5.947 - 79 R C 177.688 - 79 R CA 52.635 - 79 R CB 34.505 - 79 R CG 26.605 - 79 R N 122.510 - 80 S HN 8.227 - 80 S HA 4.627 - 80 S C 173.898 - 80 S CA 58.725 - 80 S CB 61.585 - 80 S N 120.450 - 81 S HN 7.217 - 81 S HA 5.477 - 81 S C 171.708 - 81 S CA 58.075 - 81 S CB 68.515 - 81 S N 111.810 - 82 T HN 8.687 - 82 T HA 5.397 - 82 T C 174.268 - 82 T CA 61.365 - 82 T CB 71.795 - 82 T N 118.220 - 83 T HN 8.987 - 83 T HA 5.767 - 83 T C 173.268 - 83 T CA 57.375 - 83 T CB 71.805 - 83 T N 113.600 - 84 T HN 8.937 - 84 T HA 5.627 - 84 T C 177.238 - 84 T CA 60.305 - 84 T CB 70.805 - 84 T N 121.190 - 85 G HN 8.347 - 85 G HA2 4.490 - 85 G HA3 3.970 - 85 G C 174.098 - 85 G CA 49.175 - 85 G N 120.210 - 86 T HN 7.887 - 86 T HA 4.867 - 86 T C 171.248 - 86 T CA 62.155 - 86 T CB 73.405 - 86 T N 113.090 - 87 S HN 9.267 - 87 S HA 5.427 - 87 S C 174.118 - 87 S CA 55.985 - 87 S CB 63.195 - 87 S N 122.370 - 88 I HN 9.377 - 88 I HA 5.117 - 88 I C 175.288 - 88 I CA 60.635 - 88 I CB 39.625 - 88 I N 126.860 - 89 S HN 8.807 - 89 S HA 5.617 - 89 S C 174.078 - 89 S CA 56.675 - 89 S CB 66.345 - 89 S N 121.710 - 90 G HN 8.457 - 90 G HA2 3.950 - 90 G HA3 4.500 - 90 G CA 43.275 - 90 G N 111.570 - 91 P HA 5.207 - 91 P C 176.868 - 91 P CA 63.175 - 91 P CB 34.365 - 91 P CG 24.775 - 92 G HN 8.947 - 92 G HA2 4.060 - 92 G HA3 3.860 - 92 G C 173.798 - 92 G CA 46.045 - 92 G N 108.280 - 93 c HN 6.867 - 93 c HA 5.167 - 93 c C 173.938 - 93 c CA 54.205 - 93 c CB 39.035 - 93 c N 117.110 - 94 S HN 9.357 - 94 S HA 5.627 - 94 S C 173.488 - 94 S CA 56.345 - 94 S CB 64.885 - 94 S N 126.550 - 95 I HN 8.787 - 95 I HA 4.947 - 95 I C 175.108 - 95 I CA 60.005 - 95 I CB 42.275 - 95 I N 125.640 - 96 S HN 8.877 - 96 S HA 5.197 - 96 S C 171.958 - 96 S CA 55.395 - 96 S CB 64.815 - 96 S N 121.230 - 97 T HN 7.617 - 97 T HA 4.037 - 97 T C 173.528 - 97 T CA 61.495 - 97 T CB 64.715 - 97 T N 116.600 - 98 c HN 8.017 - 98 c HA 5.247 - 98 c C 174.038 - 98 c CA 54.685 - 98 c CB 48.915 - 98 c N 115.590 - 99 T HN 9.497 - 99 T HA 4.927 - 99 T C 173.778 - 99 T CA 62.235 - 99 T CB 69.625 - 99 T N 119.900 - 100 I HN 8.857 - 100 I HA 4.607 - 100 I C 174.358 - 100 I CA 60.045 - 100 I CB 40.485 - 100 I N 125.360 - 101 T HN 8.447 - 101 T HA 4.767 - 101 T C 174.148 - 101 T CA 60.875 - 101 T CB 69.725 - 101 T N 124.250 - 102 R HN 8.977 - 102 R HA 4.147 - 102 R C 175.148 - 102 R CA 56.525 - 102 R CB 27.535 - 102 R CG 27.585 - 102 R N 126.400 - 103 G HN 8.077 - 103 G HA2 4.070 - 103 G HA3 3.160 - 103 G C 171.818 - 103 G CA 44.365 - 103 G N 100.290 - 104 V HN 7.417 - 104 V HA 4.077 - 104 V C 175.718 - 104 V CA 61.445 - 104 V CB 33.795 - 104 V N 119.150 - 105 A HN 9.257 - 105 A HA 4.917 - 105 A C 177.098 - 105 A CA 50.485 - 105 A CB 18.785 - 106 T HN 8.887 - 106 T HA 4.367 - 106 T CA 61.655 - 106 T CB 69.735 - 106 T N 123.620 - 107 P HA 4.377 - 107 P C 175.928 - 107 P CA 63.365 - 107 P CB 30.895 - 107 P CG 27.405 - 108 A HN 7.927 - 108 A HA 4.337 - 108 A C 177.338 - 108 A CA 52.065 - 108 A CB 20.475 - 108 A N 126.860 - 109 A HN 8.777 - 109 A HA 3.997 - 109 A C 178.978 - 109 A CA 54.715 - 109 A CB 17.835 - 109 A N 127.260 - 110 A HN 8.197 - 110 A HA 4.107 - 110 A C 176.868 - 110 A CA 52.445 - 110 A CB 19.325 - 110 A N 115.160 - 111 c HN 7.077 - 111 c HA 4.917 - 111 c C 174.428 - 111 c CA 55.615 - 111 c CB 37.155 - 111 c N 114.250 - 112 K HN 8.827 - 112 K HA 4.627 - 112 K C 174.448 - 112 K CA 54.005 - 112 K CB 33.745 - 112 K CG 23.675 - 112 K N 132.230 - 113 I HN 8.387 - 113 I HA 4.657 - 113 I C 175.458 - 113 I CA 60.685 - 113 I CB 40.405 - 113 I N 125.620 - 114 S HN 8.797 - 114 S HA 4.737 - 114 S C 173.388 - 114 S CA 56.715 - 114 S CB 64.555 - 114 S N 121.400 - 115 G HN 8.837 - 115 G HA2 3.890 - 115 G HA3 4.260 - 115 G C 174.658 - 115 G CA 46.105 - 115 G N 114.300 - 116 c HN 7.897 - 116 c HA 5.087 - 116 c C 174.118 - 116 c CA 54.755 - 116 c CB 46.915 - 116 c N 115.060 - 117 S HN 8.767 - 117 S HA 4.707 - 117 S C 173.508 - 117 S CA 57.015 - 117 S CB 63.165 - 117 S N 118.040 - 118 L HN 8.907 - 118 L HA 5.277 - 118 L C 176.458 - 118 L CA 53.985 - 118 L CB 45.165 - 118 L CG 25.115 - 118 L N 127.370 - 119 S HN 8.717 - 119 S HA 4.707 - 119 S C 172.998 - 119 S CA 57.095 - 119 S CB 65.265 - 119 S N 113.140 - 120 A HN 8.867 - 120 A HA 4.207 - 120 A C 176.848 - 120 A CA 52.375 - 120 A CB 18.735 - 120 A N 126.020 - 121 M HN 7.597 - 121 M HA 4.127 - 121 M CA 56.735 - 121 M CB 33.535 - 121 M CG 31.475 - 121 M N 125.690 - -S2 -1 0.578778245703 D -2 0.581140338864 G -3 0.607300321589 T -6 0.725342942381 N -7 0.780647769558 T -8 0.826947287406 N -9 0.844495322822 S -10 0.823097732015 Q -11 0.782070877481 I -12 0.757560231466 T -14 0.794432844824 N -15 0.841974380754 S -16 0.877434540401 Q -17 0.899722319302 C -18 0.884361330283 V -19 0.877845147396 K -20 0.879630519242 S -21 0.895286372751 T -22 0.90183260706 A -23 0.907828817909 T -24 0.904767602105 N -25 0.903633738686 C -26 0.874241948781 Y -27 0.860500725015 I -28 0.859797062914 D -29 0.885123325183 N -30 0.906324837932 S -31 0.917933723115 Q -32 0.92670391522 L -33 0.924683270807 V -34 0.902069075999 D -35 0.851729607367 T -36 0.838684791271 S -37 0.841354772313 I -38 0.869241581639 C -39 0.878387184364 T -40 0.890059201203 R -41 0.912856583714 S -42 0.923171657258 Q -43 0.922211486492 Y -44 0.907521197139 S -45 0.891014121888 D -46 0.89023989158 A -47 0.882253820431 N -48 0.88048716438 V -49 0.866330485927 K -50 0.863431334005 K -51 0.87586898436 S -52 0.897422119793 V -53 0.915368058048 T -54 0.920924584611 T -55 0.917461459806 D -56 0.922678099647 C -57 0.913360905066 N -58 0.902800640083 I -59 0.898749662313 D -60 0.897232358088 K -61 0.906633314239 S -62 0.901025700082 Q -63 0.899383993655 V -64 0.894825451059 Y -65 0.887464381663 L -66 0.891768968166 T -67 0.89458580094 T -68 0.902674230616 C -69 0.900772206633 T -70 0.898483055943 G -71 0.908056423984 S -72 0.914881772408 Q -73 0.915294164862 Y -74 0.908507698944 N -75 0.91147085411 G -76 0.927576059061 I -77 0.940247449823 Y -78 0.939472727048 I -79 0.926235690262 R -80 0.901167135319 S -81 0.901322624372 S -82 0.906117583518 T -83 0.92274202184 T -84 0.912344777236 T -85 0.89960735848 G -86 0.891392074895 T -87 0.893835632355 S -88 0.878366280317 I -89 0.85029698816 S -90 0.785371732514 G -91 0.786985801636 P -92 0.809609967056 G -93 0.884334681735 C -94 0.907072405176 S -95 0.905550865204 I -96 0.903168038794 S -97 0.895376434988 T -98 0.899158525366 C -99 0.872696491573 T -100 0.84861415735 I -101 0.828733984846 T -102 0.817487781196 R -103 0.823292860609 G -104 0.818019275145 V -105 0.827211896948 A -106 0.791961747944 T -107 0.763293684744 P -108 0.738806532322 A -109 0.772214965588 A -110 0.817303004594 A -111 0.86249092824 C -112 0.86295911628 K -113 0.839177302719 I -114 0.837955177266 S -115 0.84184854446 G -116 0.87170250458 C -117 0.859237526191 S -118 0.845427240559 L -119 0.811280302481 S -120 0.788427322874 A -121 0.773659736852 M - -pH -5.70 diff --git a/train_model/shifts/6114.tab b/train_model/shifts/6114.tab deleted file mode 100644 index 6550ea4..0000000 --- a/train_model/shifts/6114.tab +++ /dev/null @@ -1,776 +0,0 @@ -REMARK 63 T N 114.709 52.897 30.979 -REMARK 63 T HN 8.160 52.897 30.979 -REMARK 63 T CA 62.700 52.897 30.979 -REMARK 63 T HA 4.240 52.897 30.979 -REMARK 63 T CB 69.300 52.897 30.979 -REMARK 63 T C 175.100 52.897 30.979 -REMARK 64 E N 122.309 56.957 30.979 -REMARK 64 E HN 8.660 56.957 30.979 -REMARK 64 E CA 56.400 56.957 30.979 -REMARK 64 E HA 4.350 56.957 30.979 -REMARK 64 E CB 29.900 56.957 30.979 -REMARK 64 E CG 36.200 56.957 30.979 -REMARK 64 E C 175.600 56.957 30.979 -REMARK 65 D N 119.209 57.597 30.979 -REMARK 65 D HN 7.980 57.597 30.979 -REMARK 65 D CA 54.400 57.597 30.979 -REMARK 65 D HA 4.600 57.597 30.979 -REMARK 65 D CB 41.800 57.597 30.979 -REMARK 65 D C 175.700 57.597 30.979 -REMARK 66 N N 119.009 55.290 30.979 -REMARK 66 N HN 8.390 55.290 30.979 -REMARK 66 N CA 53.400 55.290 30.979 -REMARK 66 N HA 4.430 55.290 30.979 -REMARK 66 N CB 38.100 55.290 30.979 -REMARK 66 N C 178.100 55.290 30.979 -REMARK 67 G N 108.209 50.977 30.979 -REMARK 67 G HN 8.860 50.977 30.979 -REMARK 67 G CA 47.700 50.977 30.979 -REMARK 67 G HA2 3.800 50.977 30.979 -REMARK 67 G HA3 4.100 50.977 30.979 -REMARK 67 G C 175.400 50.977 30.979 -REMARK 106 P CA 62.900 51.180 30.979 -REMARK 106 P HA 4.340 51.180 30.979 -REMARK 106 P CB 32.200 51.180 30.979 -REMARK 106 P CG 27.300 51.180 30.979 -REMARK 106 P C 176.500 51.180 30.979 - -DATA SEQUENCE GSQDRKIFRG LEICCYGPFT NMPTDQLEWM VQLCGASVVK ELSSFTLGTG -DATA SEQUENCE VHPIVVVQPD AWTEDNGFHA IGQMCEAPVV TREWVLDSVA LYQCQELDTY -DATA SEQUENCE LIPQIPHSHY - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 S CA 58.000 - 2 S HA 4.280 - 2 S CB 63.800 - 2 S C 173.800 - 3 Q N 120.309 - 3 Q HN 8.160 - 3 Q CA 56.300 - 3 Q HA 4.130 - 3 Q CB 29.100 - 3 Q CG 33.700 - 3 Q C 175.900 - 4 D N 121.409 - 4 D HN 8.260 - 4 D CA 54.800 - 4 D HA 4.460 - 4 D CB 41.000 - 4 D C 176.400 - 5 R N 121.209 - 5 R HN 8.090 - 5 R CA 56.300 - 5 R HA 4.160 - 5 R CB 30.400 - 5 R CG 27.300 - 5 R C 176.800 - 6 K N 123.509 - 6 K HN 8.240 - 6 K CA 54.500 - 6 K HA 4.200 - 6 K CB 31.000 - 6 K CG 24.500 - 6 K C 178.300 - 7 I N 116.609 - 7 I HN 7.520 - 7 I CA 64.400 - 7 I HA 3.850 - 7 I CB 38.400 - 7 I C 176.800 - 8 F N 117.909 - 8 F HN 8.380 - 8 F CA 53.200 - 8 F HA 5.160 - 8 F CB 39.500 - 8 F C 174.000 - 9 R N 119.609 - 9 R HN 7.220 - 9 R CA 58.000 - 9 R HA 4.060 - 9 R CB 29.900 - 9 R CG 26.800 - 9 R C 177.600 - 10 G N 114.609 - 10 G HN 8.930 - 10 G CA 45.300 - 10 G HA2 3.730 - 10 G HA3 4.280 - 10 G C 173.100 - 11 L N 119.509 - 11 L HN 7.900 - 11 L CA 53.500 - 11 L HA 5.350 - 11 L CB 43.400 - 11 L CG 26.600 - 11 L C 177.100 - 12 E N 125.609 - 12 E HN 8.490 - 12 E CA 54.400 - 12 E HA 5.110 - 12 E CB 33.200 - 12 E CG 37.400 - 12 E C 174.400 - 13 I N 123.209 - 13 I HN 8.650 - 13 I CA 59.700 - 13 I HA 5.260 - 13 I CB 42.100 - 13 I C 174.700 - 14 C N 128.209 - 14 C HN 8.750 - 14 C CA 56.800 - 14 C HA 5.120 - 14 C CB 30.600 - 14 C C 174.700 - 15 C N 131.209 - 15 C HN 9.890 - 15 C CA 59.100 - 15 C HA 5.010 - 15 C CB 26.000 - 15 C C 173.500 - 16 Y N 131.209 - 16 Y HN 9.310 - 16 Y CA 58.600 - 16 Y HA 4.710 - 16 Y CB 43.100 - 16 Y C 174.000 - 17 G N 114.909 - 17 G HN 7.950 - 17 G CA 43.700 - 17 G HA2 2.980 - 17 G HA3 3.740 - 18 P CA 62.300 - 18 P HA 4.230 - 18 P CB 32.300 - 18 P CG 26.900 - 18 P C 174.800 - 19 F N 116.509 - 19 F HN 7.770 - 19 F CA 57.100 - 19 F HA 4.920 - 19 F CB 43.600 - 19 F C 176.900 - 20 T N 113.509 - 20 T HN 9.510 - 20 T CA 60.100 - 20 T HA 4.570 - 20 T CB 70.500 - 20 T C 175.800 - 21 N N 117.809 - 21 N HN 8.940 - 21 N CA 56.900 - 21 N HA 4.220 - 21 N CB 37.900 - 21 N C 174.800 - 22 M N 121.709 - 22 M HN 8.010 - 22 M CA 51.500 - 22 M HA 5.140 - 22 M CB 33.200 - 24 T N 113.009 - 24 T HN 8.530 - 24 T CA 67.100 - 24 T HA 3.260 - 24 T CB 68.800 - 24 T C 175.500 - 25 D N 117.209 - 25 D HN 8.530 - 25 D CA 56.500 - 25 D HA 4.340 - 25 D CB 39.500 - 25 D C 178.400 - 26 Q N 121.209 - 26 Q HN 7.290 - 26 Q CA 58.200 - 26 Q HA 4.160 - 26 Q CB 28.500 - 26 Q CG 33.700 - 26 Q C 178.200 - 27 L N 123.709 - 27 L HN 7.410 - 27 L CA 58.100 - 27 L HA 4.020 - 27 L CB 41.900 - 27 L CG 27.100 - 27 L C 178.500 - 28 E N 117.809 - 28 E HN 8.600 - 28 E CA 59.300 - 28 E HA 3.720 - 28 E CB 29.700 - 28 E CG 37.900 - 28 E C 178.800 - 29 W N 120.709 - 29 W HN 7.900 - 29 W CA 60.500 - 29 W HA 4.360 - 29 W CB 28.800 - 29 W C 177.700 - 30 M N 118.509 - 30 M HN 8.000 - 30 M CA 59.500 - 30 M HA 3.680 - 30 M CB 33.800 - 30 M CG 31.700 - 30 M C 178.800 - 31 V N 112.009 - 31 V HN 8.120 - 31 V CA 65.300 - 31 V HA 3.950 - 31 V CB 30.200 - 31 V C 178.600 - 32 Q N 124.309 - 32 Q HN 8.030 - 32 Q CA 58.800 - 32 Q HA 4.450 - 32 Q CB 29.200 - 32 Q CG 35.100 - 32 Q C 180.900 - 33 L N 125.409 - 33 L HN 8.330 - 33 L CA 57.700 - 33 L HA 3.830 - 33 L CB 41.600 - 33 L CG 26.600 - 33 L C 179.000 - 34 C N 113.109 - 34 C HN 6.950 - 34 C CA 59.700 - 34 C HA 4.400 - 34 C CB 29.000 - 34 C C 174.100 - 35 G N 107.609 - 35 G HN 7.820 - 35 G CA 45.500 - 35 G HA2 3.730 - 35 G HA3 4.030 - 35 G C 173.600 - 36 A N 123.109 - 36 A HN 8.070 - 36 A CA 51.700 - 36 A HA 4.610 - 36 A CB 20.400 - 36 A C 177.800 - 37 S N 115.409 - 37 S HN 8.100 - 37 S CA 57.200 - 37 S HA 4.790 - 37 S CB 64.200 - 37 S C 173.600 - 38 V N 125.009 - 38 V HN 8.580 - 38 V CA 61.800 - 38 V HA 4.760 - 38 V CB 33.600 - 38 V C 176.100 - 39 V N 125.509 - 39 V HN 8.360 - 39 V CA 59.800 - 39 V HA 4.320 - 39 V CB 34.600 - 39 V C 176.000 - 40 K N 123.209 - 40 K HN 8.790 - 40 K CA 56.600 - 40 K HA 4.350 - 40 K CB 32.900 - 40 K CG 24.700 - 40 K C 176.400 - 41 E N 115.909 - 41 E HN 7.020 - 41 E CA 54.300 - 41 E HA 4.600 - 41 E CB 32.300 - 41 E CG 35.500 - 41 E C 176.100 - 42 L N 121.509 - 42 L HN 8.630 - 42 L CA 56.900 - 42 L HA 3.600 - 42 L CB 41.100 - 42 L CG 26.700 - 42 L C 177.700 - 43 S N 108.409 - 43 S HN 7.660 - 43 S CA 58.400 - 43 S HA 4.350 - 43 S CB 63.000 - 43 S C 176.000 - 44 S N 117.209 - 44 S HN 7.590 - 44 S CA 58.500 - 44 S HA 4.560 - 44 S CB 63.800 - 44 S C 174.000 - 45 F N 120.409 - 45 F HN 6.870 - 45 F CA 59.200 - 45 F HA 4.530 - 45 F CB 38.900 - 45 F C 177.100 - 46 T N 122.909 - 46 T HN 10.580 - 46 T CA 63.500 - 46 T HA 4.040 - 46 T CB 68.700 - 46 T C 175.000 - 47 L N 125.909 - 47 L HN 8.630 - 47 L CA 54.500 - 47 L HA 4.390 - 47 L CB 41.800 - 47 L CG 26.900 - 47 L C 177.700 - 48 G N 109.009 - 48 G HN 8.250 - 48 G CA 45.400 - 48 G HA2 3.900 - 48 G HA3 3.990 - 48 G C 174.600 - 49 T N 112.909 - 49 T HN 8.290 - 49 T CA 62.000 - 49 T HA 4.320 - 49 T CB 69.700 - 49 T C 175.600 - 50 G N 112.009 - 50 G HN 8.670 - 50 G CA 45.400 - 50 G HA2 3.740 - 50 G HA3 3.940 - 50 G C 173.800 - 51 V N 117.909 - 51 V HN 7.200 - 51 V CA 60.600 - 51 V HA 4.370 - 51 V CB 33.500 - 51 V C 175.200 - 52 H N 124.409 - 52 H HN 8.270 - 52 H CA 52.700 - 52 H HA 5.060 - 52 H CB 29.900 - 53 P CA 61.800 - 53 P HA 5.100 - 53 P CB 32.000 - 53 P CG 26.300 - 53 P C 176.300 - 54 I N 120.409 - 54 I HN 8.540 - 54 I CA 60.900 - 54 I HA 3.960 - 54 I CB 42.400 - 54 I C 174.200 - 55 V N 127.809 - 55 V HN 8.600 - 55 V CA 61.300 - 55 V HA 4.850 - 55 V CB 33.000 - 55 V C 173.600 - 56 V N 128.709 - 56 V HN 9.170 - 56 V CA 60.700 - 56 V HA 4.980 - 56 V CB 34.100 - 56 V C 175.200 - 57 V N 119.009 - 57 V HN 8.890 - 57 V CA 58.700 - 57 V HA 5.200 - 57 V CB 37.200 - 57 V C 174.200 - 58 Q N 123.509 - 58 Q HN 9.160 - 58 Q CA 51.600 - 58 Q CB 29.400 - 59 P CA 66.200 - 59 P HA 2.990 - 59 P CB 32.000 - 59 P CG 27.800 - 59 P C 178.000 - 60 D N 113.709 - 60 D HN 8.510 - 60 D CA 55.100 - 60 D HA 4.500 - 60 D CB 39.400 - 60 D C 176.700 - 61 A N 121.309 - 61 A HN 8.040 - 61 A CA 52.100 - 61 A HA 4.220 - 61 A CB 19.300 - 61 A C 177.400 - 62 W N 122.509 - 62 W HN 7.840 - 62 W CA 58.200 - 62 W HA 4.380 - 62 W CB 26.800 - 62 W C 176.800 - 68 F N 117.809 - 68 F HN 5.980 - 68 F CA 57.100 - 68 F HA 3.730 - 68 F CB 36.100 - 68 F C 174.500 - 69 H N 116.409 - 69 H HN 7.080 - 69 H CA 56.600 - 69 H HA 4.590 - 69 H CB 28.900 - 69 H C 173.700 - 70 A N 122.209 - 70 A HN 7.480 - 70 A CA 51.600 - 70 A HA 4.670 - 70 A CB 19.500 - 70 A C 177.900 - 71 I N 126.309 - 71 I HN 7.690 - 71 I CA 64.900 - 71 I HA 3.540 - 71 I CB 38.500 - 71 I C 178.500 - 72 G N 108.909 - 72 G HN 9.260 - 72 G CA 46.000 - 72 G HA2 3.640 - 72 G HA3 4.370 - 72 G C 174.800 - 73 Q N 117.609 - 73 Q HN 7.420 - 73 Q CA 56.900 - 73 Q HA 4.040 - 73 Q CB 28.600 - 73 Q CG 33.900 - 73 Q C 176.800 - 74 M N 116.409 - 74 M HN 8.180 - 74 M CA 55.600 - 74 M HA 4.490 - 74 M CB 34.900 - 74 M CG 32.100 - 74 M C 175.300 - 75 C N 116.409 - 75 C HN 7.810 - 75 C CA 57.100 - 75 C HA 4.670 - 75 C CB 29.400 - 75 C C 172.200 - 76 E N 123.509 - 76 E HN 8.670 - 76 E CA 55.300 - 76 E HA 4.410 - 76 E CB 29.300 - 76 E CG 36.200 - 76 E C 174.700 - 77 A N 126.209 - 77 A HN 7.200 - 77 A CA 50.400 - 77 A HA 4.290 - 77 A CB 20.100 - 78 P CA 62.800 - 78 P HA 4.170 - 78 P CB 32.500 - 78 P CG 27.500 - 78 P C 173.500 - 79 V N 122.409 - 79 V HN 7.740 - 79 V CA 60.400 - 79 V HA 4.910 - 79 V CB 33.100 - 79 V C 175.500 - 80 V N 119.109 - 80 V HN 9.280 - 80 V CA 57.300 - 80 V HA 5.420 - 80 V CB 36.400 - 80 V C 175.400 - 81 T N 109.609 - 81 T HN 7.930 - 81 T CA 61.100 - 81 T HA 5.170 - 81 T CB 71.000 - 81 T C 177.300 - 82 R N 120.109 - 82 R HN 7.990 - 82 R CA 59.100 - 82 R HA 4.020 - 82 R CB 31.100 - 82 R CG 26.600 - 82 R C 176.900 - 83 E N 120.709 - 83 E HN 8.910 - 83 E CA 60.900 - 83 E HA 3.840 - 83 E CB 28.400 - 83 E CG 39.000 - 83 E C 175.800 - 84 W N 121.909 - 84 W HN 7.980 - 84 W CA 62.500 - 84 W HA 2.550 - 84 W CB 27.300 - 84 W C 179.200 - 85 V N 118.409 - 85 V HN 7.060 - 85 V CA 65.800 - 85 V HA 2.770 - 85 V CB 31.900 - 85 V C 177.100 - 86 L N 116.809 - 86 L HN 7.370 - 86 L CA 58.100 - 86 L HA 3.680 - 86 L CB 40.500 - 86 L CG 25.200 - 86 L C 180.000 - 87 D N 120.809 - 87 D HN 9.200 - 87 D CA 56.800 - 87 D HA 4.290 - 87 D CB 39.200 - 87 D C 177.900 - 88 S N 115.509 - 88 S HN 6.880 - 88 S CA 62.200 - 88 S HA 4.460 - 88 S CB 63.600 - 88 S C 175.000 - 89 V N 120.109 - 89 V HN 7.960 - 89 V CA 66.200 - 89 V HA 3.120 - 89 V CB 31.700 - 89 V C 178.900 - 90 A N 122.209 - 90 A HN 7.810 - 90 A CA 54.800 - 90 A HA 3.850 - 90 A CB 18.400 - 90 A C 179.400 - 91 L N 115.409 - 91 L HN 7.450 - 91 L CA 54.400 - 91 L HA 4.170 - 91 L CB 42.200 - 91 L CG 25.500 - 91 L C 176.000 - 92 Y N 120.809 - 92 Y HN 7.630 - 92 Y CA 59.000 - 92 Y HA 3.680 - 92 Y CB 35.900 - 92 Y C 174.400 - 93 Q N 117.009 - 93 Q HN 8.030 - 93 Q CA 55.100 - 93 Q HA 4.190 - 93 Q CB 31.800 - 93 Q CG 33.200 - 93 Q C 174.200 - 94 C N 128.309 - 94 C HN 9.260 - 94 C CA 61.000 - 94 C HA 3.820 - 94 C CB 26.000 - 94 C C 174.900 - 95 Q N 130.309 - 95 Q HN 8.400 - 95 Q CA 54.800 - 95 Q HA 4.360 - 95 Q CB 31.000 - 95 Q CG 34.100 - 95 Q C 177.700 - 96 E N 123.609 - 96 E HN 9.040 - 96 E CA 57.100 - 96 E HA 4.310 - 96 E CB 29.400 - 96 E CG 36.600 - 96 E C 178.400 - 97 L N 121.609 - 97 L HN 8.780 - 97 L CA 58.000 - 97 L HA 3.880 - 97 L CB 41.000 - 97 L CG 26.800 - 97 L C 179.400 - 98 D N 112.909 - 98 D HN 8.270 - 98 D CA 58.900 - 98 D HA 4.040 - 98 D CB 41.500 - 98 D C 177.900 - 99 T N 109.909 - 99 T HN 8.460 - 99 T CA 64.100 - 99 T HA 4.030 - 99 T CB 68.900 - 99 T C 174.400 - 100 Y N 120.409 - 100 Y HN 8.320 - 100 Y CA 57.400 - 100 Y HA 4.620 - 100 Y CB 40.200 - 100 Y C 174.900 - 101 L N 119.609 - 101 L HN 6.860 - 101 L CA 55.600 - 101 L HA 4.550 - 101 L CB 43.900 - 101 L CG 25.900 - 101 L C 178.100 - 102 I N 125.309 - 102 I HN 8.870 - 102 I CA 57.100 - 102 I HA 4.570 - 102 I CB 38.400 - 103 P CA 63.500 - 103 P HA 4.360 - 103 P CB 32.200 - 103 P CG 27.600 - 103 P C 176.400 - 104 Q N 123.109 - 104 Q HN 8.740 - 104 Q CA 53.100 - 104 Q HA 4.770 - 104 Q CB 31.000 - 104 Q CG 33.900 - 104 Q C 176.500 - 105 I N 123.909 - 105 I HN 8.300 - 105 I CA 58.900 - 105 I HA 4.300 - 105 I CB 38.900 - 107 H N 120.509 - 107 H HN 8.400 - 107 H CA 56.100 - 107 H HA 4.440 - 107 H CB 30.300 - 107 H C 175.000 - 108 S N 118.109 - 108 S HN 8.230 - 108 S CA 59.000 - 108 S HA 4.410 - 108 S CB 63.800 - 108 S C 174.700 - 109 H N 122.309 - 109 H HN 8.570 - 109 H CA 55.700 - 109 H HA 4.520 - 109 H CB 30.200 - 109 H C 173.500 - 110 Y N 126.909 - 110 Y HN 7.690 - 110 Y CA 59.200 - 110 Y HA 4.290 - 110 Y CB 39.300 - -S2 -2 0.669046338728 S -3 0.670480682058 Q -4 0.714638281063 D -5 0.732994776399 R -6 0.800694181554 K -7 0.842796442813 I -8 0.874160871805 F -9 0.855407924604 R -10 0.846286694876 G -11 0.857661116886 L -12 0.880625545362 E -13 0.892008317873 I -14 0.878416835469 C -15 0.870212546486 C -16 0.858071345681 Y -17 0.850149135905 G -18 0.830946401748 P -19 0.829391125333 F -20 0.834922948589 T -21 0.857328091779 N -22 0.875579124834 M -24 0.90607116814 T -25 0.896175665413 D -26 0.881472281488 Q -27 0.872169467027 L -28 0.883407032978 E -29 0.892053409274 W -30 0.902873415517 M -31 0.895804112496 V -32 0.885427046967 Q -33 0.842141826159 L -34 0.778112585857 C -35 0.708752310809 G -36 0.697830953789 A -37 0.724585762883 S -38 0.755302619972 V -39 0.757109618985 V -40 0.75182846617 K -41 0.779514398025 E -42 0.780774416471 L -43 0.762332058791 S -44 0.750142869898 S -45 0.760679905249 F -46 0.751376324618 T -47 0.56887828088 L -48 0.426623848664 G -49 0.405740862851 T -50 0.495177897119 G -51 0.669937878043 V -52 0.737613691692 H -53 0.80166380566 P -54 0.830361505087 I -55 0.8785829485 V -56 0.904165914427 V -57 0.92423002162 V -58 0.921450270716 Q -59 0.896710057333 P -60 0.825294939808 D -61 0.733672235126 A -62 0.685144892122 W -68 0.872450512015 F -69 0.853228698386 H -70 0.843249784301 A -71 0.842833740674 I -72 0.805262599813 G -73 0.777675275048 Q -74 0.733407035486 M -75 0.72909796019 C -76 0.721023662052 E -77 0.76275226881 A -78 0.819827769661 P -79 0.886488018255 V -80 0.915104132313 V -81 0.904106017123 T -82 0.905190045213 R -83 0.913557846948 E -84 0.936285680206 W -85 0.935514406872 V -86 0.921017342145 L -87 0.907307373804 D -88 0.897749535041 S -89 0.893799287156 V -90 0.877516689359 A -91 0.855386268289 L -92 0.851982875342 Y -93 0.85341956957 Q -94 0.862143992257 C -95 0.849230675002 Q -96 0.863004675432 E -97 0.878384202075 L -98 0.890966094002 D -99 0.835531411632 T -100 0.806632995449 Y -101 0.781635412037 L -102 0.804393726163 I -103 0.777325483134 P -104 0.764179632945 Q -105 0.700975578437 I -107 0.599709172285 H -108 0.563539694988 S -109 0.523161705482 H -110 0.501529517506 Y - -pH -6.80 diff --git a/train_model/shifts/6116.tab b/train_model/shifts/6116.tab deleted file mode 100644 index e897832..0000000 --- a/train_model/shifts/6116.tab +++ /dev/null @@ -1,696 +0,0 @@ - -DATA SEQUENCE MADDPSAADR NVEIWKIKKL IKSLEAARGN GTSMISLIIP PKDQISRVAK -DATA SEQUENCE MLADEFGTAS NIKSRVNRLS VLGAITSVQQ RLKLYNKVPP NGLVVYCGTI -DATA SEQUENCE VTEEGKEKKV NIDFEPFKPI NTSLYLCDNK FHTEALTALL SD - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M HN 8.669 - 1 M N 122.697 - 1 M CA 55.882 - 1 M CB 33.275 - 2 A HN 8.377 - 2 A N 124.806 - 2 A CA 53.019 - 2 A CB 19.598 - 3 D HN 8.215 - 3 D N 119.042 - 3 D CA 54.513 - 3 D CB 41.491 - 4 D HN 8.110 - 4 D N 121.188 - 4 D CA 52.237 - 4 D CB 41.665 - 5 P CA 64.037 - 5 P CB 32.399 - 6 S HN 8.476 - 6 S N 115.493 - 6 S CA 58.992 - 6 S CB 64.143 - 7 A HN 8.064 - 7 A N 125.933 - 7 A CA 53.631 - 7 A CB 19.520 - 8 A HN 8.070 - 8 A N 122.217 - 8 A CA 53.754 - 8 A CB 19.249 - 9 D HN 8.148 - 9 D N 118.935 - 9 D CA 55.221 - 9 D CB 41.335 - 10 R HN 8.239 - 10 R N 122.033 - 10 R CA 57.936 - 10 R CB 30.605 - 11 N HN 8.280 - 11 N N 117.947 - 11 N CA 55.409 - 11 N CB 38.551 - 12 V HN 7.934 - 12 V N 121.555 - 12 V CA 65.812 - 12 V CB 32.226 - 13 E HN 7.949 - 13 E N 120.008 - 13 E CA 58.822 - 13 E CB 29.025 - 14 I HN 7.880 - 14 I N 120.384 - 14 I CA 65.140 - 14 I CB 37.954 - 15 W HN 7.958 - 15 W N 120.646 - 15 W CA 60.982 - 15 W CB 29.014 - 16 K HN 8.066 - 16 K N 118.704 - 16 K CA 60.314 - 16 K CB 32.995 - 17 I HN 7.769 - 17 I N 120.554 - 17 I CA 63.563 - 17 I CB 37.055 - 18 K HN 8.457 - 18 K N 121.268 - 18 K CA 61.367 - 18 K CB 32.626 - 19 K HN 7.838 - 19 K N 118.673 - 19 K CA 59.488 - 19 K CB 32.587 - 20 L HN 7.773 - 20 L N 122.444 - 20 L CA 58.214 - 20 L CB 42.148 - 21 I HN 8.656 - 21 I N 119.253 - 21 I CA 66.502 - 21 I CB 38.388 - 22 K HN 7.556 - 22 K N 117.532 - 22 K CA 59.153 - 22 K CB 32.071 - 23 S HN 7.867 - 23 S N 114.909 - 23 S CA 61.313 - 23 S CB 63.693 - 24 L HN 8.269 - 24 L N 121.607 - 24 L CA 57.236 - 24 L CB 42.262 - 25 E HN 8.449 - 25 E N 119.923 - 25 E CA 59.042 - 25 E CB 30.023 - 26 A HN 7.366 - 26 A N 118.488 - 26 A CA 52.408 - 26 A CB 19.716 - 27 A HN 7.052 - 27 A N 120.979 - 27 A CA 52.986 - 27 A CB 19.736 - 28 R HN 8.926 - 28 R N 123.754 - 28 R CA 54.446 - 28 R CB 33.792 - 29 G HN 8.156 - 29 G N 108.904 - 29 G CA 44.914 - 30 N HN 8.598 - 30 N N 119.450 - 30 N CA 52.228 - 30 N CB 38.700 - 31 G HN 8.243 - 31 G N 110.373 - 31 G CA 45.544 - 32 T HN 8.171 - 32 T N 113.611 - 32 T CA 60.165 - 32 T CB 68.793 - 33 S HN 7.758 - 33 S N 114.867 - 33 S CA 58.183 - 33 S CB 64.845 - 34 M HN 8.694 - 34 M N 121.036 - 34 M CA 55.232 - 34 M CB 35.074 - 35 I HN 9.740 - 35 I N 126.546 - 35 I CA 61.112 - 35 I CB 40.521 - 36 S HN 8.564 - 36 S N 122.039 - 36 S CA 57.587 - 36 S CB 65.223 - 37 L HN 8.841 - 37 L N 127.881 - 37 L CA 53.681 - 37 L CB 45.714 - 38 I HN 9.287 - 38 I N 126.001 - 38 I CA 61.137 - 38 I CB 40.329 - 39 I HN 9.300 - 39 I N 129.368 - 39 I CA 57.786 - 39 I CB 40.907 - 41 P CA 64.535 - 41 P CB 32.584 - 42 K HN 8.107 - 42 K N 113.004 - 42 K CA 57.256 - 42 K CB 31.080 - 43 D HN 7.514 - 43 D N 121.230 - 43 D CA 53.105 - 43 D CB 42.687 - 44 Q HN 9.442 - 44 Q N 117.141 - 44 Q CA 54.414 - 44 Q CB 31.938 - 45 I HN 8.937 - 45 I N 126.500 - 45 I CA 63.727 - 45 I CB 36.689 - 46 S HN 8.613 - 46 S N 113.207 - 46 S CA 61.052 - 46 S CB 61.887 - 47 R HN 7.013 - 47 R N 124.062 - 47 R CA 59.492 - 47 R CB 30.508 - 48 V HN 7.452 - 48 V N 121.624 - 48 V CA 66.442 - 48 V CB 32.010 - 49 A HN 8.919 - 49 A N 121.546 - 49 A CA 55.649 - 49 A CB 18.299 - 50 K HN 7.584 - 50 K N 120.112 - 50 K CA 59.358 - 50 K CB 32.356 - 51 M HN 7.817 - 51 M N 121.403 - 51 M CA 59.376 - 51 M CB 31.424 - 52 L HN 8.400 - 52 L N 119.345 - 52 L CA 57.801 - 52 L CB 42.142 - 53 A HN 7.891 - 53 A N 122.820 - 53 A CA 55.260 - 53 A CB 18.054 - 54 D HN 8.396 - 54 D N 122.526 - 54 D CA 57.593 - 54 D CB 39.980 - 55 E HN 8.445 - 55 E N 121.651 - 55 E CA 58.981 - 55 E CB 29.307 - 56 F HN 8.881 - 56 F N 122.912 - 56 F CA 61.982 - 56 F CB 39.601 - 57 G HN 8.158 - 57 G N 106.882 - 57 G CA 47.576 - 58 T HN 8.182 - 58 T N 118.584 - 58 T CA 65.900 - 58 T CB 68.968 - 59 A HN 8.585 - 59 A N 125.900 - 59 A CA 54.298 - 59 A CB 18.810 - 60 S HN 7.696 - 60 S N 112.038 - 60 S CA 61.590 - 60 S CB 63.379 - 61 N HN 7.567 - 61 N N 116.780 - 61 N CA 53.457 - 61 N CB 39.641 - 62 I HN 7.655 - 62 I N 123.469 - 62 I CA 63.660 - 62 I CB 38.994 - 63 K HN 8.575 - 63 K N 128.254 - 63 K CA 59.047 - 63 K CB 32.922 - 64 S HN 7.767 - 64 S N 113.988 - 64 S CA 57.254 - 64 S CB 63.539 - 65 R HN 8.835 - 65 R N 131.071 - 65 R CA 60.196 - 65 R CB 30.571 - 66 V HN 8.115 - 66 V N 116.667 - 66 V CA 65.805 - 66 V CB 31.978 - 67 N HN 7.586 - 67 N N 119.265 - 67 N CA 55.740 - 67 N CB 38.636 - 68 R HN 8.664 - 68 R N 121.561 - 68 R CA 60.161 - 68 R CB 31.032 - 69 L HN 8.308 - 69 L N 116.449 - 69 L CA 58.424 - 69 L CB 41.342 - 70 S HN 7.835 - 70 S N 116.221 - 70 S CA 62.181 - 70 S CB 63.256 - 71 V HN 8.159 - 71 V N 124.118 - 71 V CA 67.177 - 71 V CB 32.396 - 72 L HN 8.565 - 72 L N 118.644 - 72 L CA 58.645 - 72 L CB 41.009 - 73 G HN 8.218 - 73 G N 106.267 - 73 G CA 47.426 - 74 A HN 7.879 - 74 A N 126.842 - 74 A CA 55.870 - 74 A CB 18.420 - 75 I HN 8.832 - 75 I N 119.245 - 75 I CA 67.110 - 75 I CB 39.147 - 76 T HN 8.533 - 76 T N 115.449 - 76 T CA 67.105 - 76 T CB 69.029 - 77 S HN 7.972 - 77 S N 118.237 - 77 S CA 62.983 - 77 S CB 63.978 - 78 V HN 8.333 - 78 V N 123.984 - 78 V CA 67.258 - 78 V CB 31.483 - 79 Q HN 8.831 - 79 Q N 119.157 - 79 Q CA 59.916 - 79 Q CB 29.571 - 80 Q HN 8.060 - 80 Q N 116.479 - 80 Q CA 58.909 - 80 Q CB 28.518 - 81 R HN 7.724 - 81 R N 118.742 - 81 R CA 57.096 - 81 R CB 28.959 - 82 L HN 8.326 - 82 L N 116.944 - 82 L CA 57.784 - 82 L CB 41.649 - 83 K HN 7.264 - 83 K N 114.707 - 83 K CA 58.084 - 83 K CB 32.565 - 84 L HN 7.442 - 84 L N 117.436 - 84 L CA 55.809 - 84 L CB 41.285 - 85 Y HN 7.847 - 85 Y N 119.259 - 85 Y CA 58.211 - 85 Y CB 40.146 - 86 N HN 8.798 - 86 N N 119.103 - 86 N CA 54.221 - 86 N CB 39.492 - 87 K HN 7.812 - 87 K N 116.038 - 87 K CA 54.638 - 87 K CB 35.278 - 88 V HN 8.537 - 88 V N 124.900 - 88 V CA 62.411 - 88 V CB 32.929 - 90 P CA 66.347 - 90 P CB 32.416 - 91 N HN 9.250 - 91 N N 112.289 - 91 N CA 52.414 - 91 N CB 38.041 - 92 G HN 8.012 - 92 G N 108.384 - 92 G CA 43.440 - 93 L HN 8.725 - 93 L N 117.097 - 93 L CA 54.240 - 93 L CB 47.790 - 94 V HN 8.249 - 94 V N 125.788 - 94 V CA 60.665 - 94 V CB 32.843 - 95 V HN 8.936 - 95 V N 125.089 - 95 V CA 60.717 - 95 V CB 35.569 - 96 Y HN 8.759 - 96 Y N 123.484 - 96 Y CA 56.719 - 96 Y CB 40.736 - 97 C HN 8.720 - 97 C N 119.402 - 97 C CA 56.731 - 97 C CB 32.633 - 98 G HN 9.033 - 98 G N 111.937 - 98 G CA 46.445 - 99 T HN 8.131 - 99 T N 118.411 - 99 T CA 62.345 - 99 T CB 70.316 - 100 I HN 9.029 - 100 I N 122.267 - 100 I CA 59.301 - 100 I CB 40.758 - 101 V HN 8.493 - 101 V N 120.533 - 101 V CA 61.036 - 101 V CB 33.484 - 102 T HN 9.047 - 102 T N 118.340 - 102 T CA 61.033 - 102 T CB 71.770 - 103 E HN 9.431 - 103 E N 121.524 - 103 E CA 59.421 - 103 E CB 29.369 - 104 E HN 7.923 - 104 E N 115.744 - 104 E CA 56.701 - 104 E CB 30.140 - 105 G HN 8.245 - 105 G N 108.643 - 105 G CA 45.697 - 106 K HN 7.124 - 106 K N 119.175 - 106 K CA 54.959 - 106 K CB 33.960 - 107 E HN 8.525 - 107 E N 121.265 - 107 E CA 55.968 - 107 E CB 31.783 - 108 K HN 9.079 - 108 K N 124.487 - 108 K CA 55.351 - 108 K CB 36.549 - 109 K HN 8.739 - 109 K N 124.965 - 109 K CA 56.458 - 109 K CB 33.271 - 110 V HN 9.007 - 110 V N 124.553 - 110 V CA 61.771 - 110 V CB 34.740 - 111 N HN 8.880 - 111 N N 126.028 - 111 N CA 53.614 - 111 N CB 41.023 - 112 I HN 9.105 - 112 I N 125.561 - 112 I CA 60.337 - 112 I CB 42.075 - 113 D HN 8.194 - 113 D N 121.914 - 113 D CA 52.445 - 113 D CB 44.619 - 114 F HN 8.816 - 114 F N 115.616 - 114 F CA 57.020 - 114 F CB 40.270 - 115 E HN 8.729 - 115 E N 123.831 - 115 E CA 52.206 - 115 E CB 31.989 - 116 P CA 62.850 - 116 P CB 33.198 - 117 F HN 7.421 - 117 F N 114.963 - 117 F CA 58.631 - 117 F CB 38.648 - 118 K HN 7.053 - 118 K N 119.941 - 118 K CA 53.585 - 118 K CB 34.606 - 119 P CA 63.239 - 119 P CB 32.325 - 120 I HN 7.720 - 120 I N 121.992 - 120 I CA 59.680 - 120 I CB 40.641 - 121 N HN 8.279 - 121 N N 121.533 - 121 N CA 53.358 - 121 N CB 39.493 - 122 T HN 7.117 - 122 T N 114.774 - 122 T CA 61.034 - 122 T CB 70.935 - 123 S HN 7.911 - 123 S N 115.817 - 123 S CA 56.740 - 123 S CB 64.921 - 124 L HN 8.616 - 124 L N 126.507 - 124 L CA 55.399 - 124 L CB 47.343 - 125 Y HN 8.344 - 125 Y N 125.787 - 125 Y CA 58.710 - 125 Y CB 40.468 - 126 L HN 8.295 - 126 L N 127.854 - 126 L CA 54.348 - 126 L CB 47.752 - 127 C HN 8.461 - 127 C N 123.885 - 127 C CA 57.419 - 127 C CB 27.238 - 128 D HN 9.344 - 128 D N 127.392 - 128 D CA 52.928 - 128 D CB 45.323 - 129 N HN 9.349 - 129 N N 119.092 - 129 N CA 53.256 - 129 N CB 38.571 - 130 K HN 7.273 - 130 K N 113.481 - 130 K CA 54.675 - 130 K CB 34.340 - 131 F HN 9.695 - 131 F N 120.991 - 131 F CA 57.062 - 131 F CB 39.400 - 132 H HN 9.083 - 132 H N 120.678 - 132 H CA 56.743 - 132 H CB 28.928 - 133 T HN 8.825 - 133 T N 117.830 - 133 T CA 62.088 - 133 T CB 69.252 - 134 E HN 10.533 - 134 E N 128.522 - 134 E CA 60.807 - 134 E CB 28.077 - 135 A HN 9.013 - 135 A N 121.840 - 135 A CA 54.489 - 135 A CB 19.116 - 136 L HN 7.788 - 136 L N 115.812 - 136 L CA 56.145 - 136 L CB 41.980 - 137 T HN 7.985 - 137 T N 116.004 - 137 T CA 66.998 - 137 T CB 68.402 - 138 A HN 7.963 - 138 A N 123.297 - 138 A CA 55.048 - 138 A CB 18.510 - 139 L HN 7.584 - 139 L N 117.548 - 139 L CA 56.804 - 139 L CB 42.483 - 140 L HN 7.574 - 140 L N 115.612 - 140 L CA 55.731 - 140 L CB 42.220 - 141 S HN 7.594 - 141 S N 114.093 - 141 S CA 59.697 - 141 S CB 64.184 - 142 D HN 8.272 - 142 D N 121.741 - 142 D CA 54.660 - 142 D CB 41.341 - -S2 -1 0.544711612419 M -2 0.612267890995 A -3 0.763604698261 D -4 0.73436688118 D -5 0.599231227808 P -6 0.53958758075 S -7 0.573516478148 A -8 0.698604930501 A -9 0.806683906422 D -10 0.824027281089 R -11 0.851309928924 N -12 0.868459858277 V -13 0.89264327982 E -14 0.904328216723 I -15 0.905444649066 W -16 0.905471741995 K -17 0.903654951156 I -18 0.906424639986 K -19 0.907255987542 K -20 0.909980010897 L -21 0.913208264754 I -22 0.901899082444 K -23 0.880976875441 S -24 0.847172926629 L -25 0.823125705296 E -26 0.815840663635 A -27 0.814595241849 A -28 0.8132667275 R -29 0.726760061746 G -30 0.691016436752 N -31 0.67069101541 G -32 0.732413080924 T -33 0.768260643023 S -34 0.79063486782 M -35 0.810667589023 I -36 0.825211111719 S -37 0.857538536744 L -38 0.863336394595 I -39 0.870094792574 I -41 0.838834815628 P -42 0.842385811274 K -43 0.865257973327 D -44 0.892598423989 Q -45 0.904549402812 I -46 0.910042620456 S -47 0.912790427582 R -48 0.912806027108 V -49 0.910980377334 A -50 0.903357502791 K -51 0.899026838723 M -52 0.898342186795 L -53 0.902923613796 A -54 0.909492369607 D -55 0.901735595333 E -56 0.902084811048 F -57 0.890251655482 G -58 0.893627713228 T -59 0.863961034122 A -60 0.851011713746 S -61 0.823154242674 N -62 0.82499412605 I -63 0.835955765755 K -64 0.863057436327 S -65 0.889601735511 R -66 0.895502327975 V -67 0.899084038931 N -68 0.898815859998 R -69 0.906711468397 L -70 0.913930996922 S -71 0.914793126349 V -72 0.906834390291 L -73 0.902844702171 G -74 0.91015862103 A -75 0.92471460322 I -76 0.932227511294 T -77 0.929148540183 S -78 0.921928365246 V -79 0.907645924355 Q -80 0.890586745912 Q -81 0.872551750104 R -82 0.862428793812 L -83 0.838733108184 K -84 0.791337187487 L -85 0.767053577898 Y -86 0.779162474561 N -87 0.831320297593 K -88 0.869729787746 V -90 0.880608604644 P -91 0.879394403152 N -92 0.881245666746 G -93 0.884439215659 L -94 0.878416734838 V -95 0.880350468512 V -96 0.875269757023 Y -97 0.865217452964 C -98 0.843468241171 G -99 0.82522276695 T -100 0.830324444786 I -101 0.844610812034 V -102 0.855158652693 T -103 0.835959615412 E -104 0.793683151847 E -105 0.743795825776 G -106 0.748935800377 K -107 0.735317417028 E -108 0.771864619881 K -109 0.74203904489 K -110 0.788587190307 V -111 0.80390963632 N -112 0.856436952636 I -113 0.858845053216 D -114 0.846839163574 F -115 0.835001541159 E -116 0.825300089191 P -117 0.822007629193 F -118 0.820283460595 K -119 0.78789523073 P -120 0.779532715087 I -121 0.763237524856 N -122 0.796986311807 T -123 0.803956981803 S -124 0.823019914374 L -125 0.818639690748 Y -126 0.842184561931 L -127 0.840416848453 C -128 0.854006168884 D -129 0.833200373283 N -130 0.83653880628 K -131 0.79716444732 F -132 0.81948317314 H -133 0.839925946684 T -134 0.897871986777 E -135 0.896439154538 A -136 0.89367229496 L -137 0.892185770792 T -138 0.865863617027 A -139 0.821531354859 L -140 0.770158503244 L -141 0.738715522238 S -142 0.726176270912 D - -pH -6.00 diff --git a/train_model/shifts/6122.tab b/train_model/shifts/6122.tab deleted file mode 100644 index f4a0dd9..0000000 --- a/train_model/shifts/6122.tab +++ /dev/null @@ -1,543 +0,0 @@ - -DATA SEQUENCE GSHMLEQKKA NIYKGKITRI EPSLEAAFVD YGAERHGFLP LKEIAREYFP -DATA SEQUENCE ANYSAHGRPN IKDVLREGQE VIVQIDKEER GNKGAALTTF ISLAGS - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 10 A C 177.035 - 10 A HN 8.291 - 10 A CA 52.616 - 10 A CB 19.803 - 10 A HA 4.372 - 10 A N 124.617 - 11 N C 173.411 - 11 N HN 8.295 - 11 N CA 53.495 - 11 N CB 39.137 - 11 N HA 4.633 - 11 N N 118.013 - 12 I C 174.817 - 12 I HN 7.379 - 12 I CA 60.398 - 12 I CB 40.685 - 12 I HA 4.723 - 12 I N 118.280 - 13 Y C 174.549 - 13 Y HN 9.224 - 13 Y CA 56.986 - 13 Y CB 43.272 - 13 Y HA 4.909 - 13 Y N 122.912 - 14 K C 176.174 - 14 K HN 8.742 - 14 K CA 56.340 - 14 K CB 32.950 - 14 K HA 4.849 - 14 K N 122.029 - 15 G C 171.618 - 15 G HN 9.052 - 15 G CA 44.449 - 15 G HA2 3.161 - 15 G HA3 5.012 - 15 G N 111.639 - 16 K C 176.163 - 16 K HN 8.107 - 16 K CA 54.286 - 16 K CB 36.386 - 16 K HA 5.257 - 16 K N 118.708 - 17 I C 177.491 - 17 I HN 8.817 - 17 I CA 60.624 - 17 I CB 36.128 - 17 I HA 4.292 - 17 I N 123.482 - 18 T C 174.870 - 18 T HN 9.219 - 18 T CA 62.369 - 18 T CB 69.034 - 18 T HA 4.520 - 18 T N 123.254 - 19 R C 173.919 - 19 R HN 7.401 - 19 R CA 55.996 - 19 R CB 34.001 - 19 R HA 4.747 - 19 R N 119.817 - 20 I C 174.487 - 20 I HN 9.369 - 20 I CA 61.492 - 20 I CB 39.534 - 20 I HA 4.273 - 20 I N 126.355 - 21 E CA 52.245 - 21 E HN 8.831 - 21 E CB 31.433 - 21 E HA 5.340 - 21 E N 127.473 - 22 P CA 65.759 - 22 P CB 32.573 - 22 P HA 4.202 - 23 S C 175.271 - 23 S CA 61.745 - 23 S CB 62.752 - 23 S HA 4.371 - 23 S N 113.466 - 24 L C 175.710 - 24 L HN 7.304 - 24 L CA 54.015 - 24 L CB 43.959 - 24 L HA 4.651 - 24 L N 119.485 - 25 E C 174.275 - 25 E HN 7.979 - 25 E CA 57.259 - 25 E CB 28.413 - 25 E HA 3.791 - 25 E N 116.181 - 26 A C 173.713 - 26 A HN 7.326 - 26 A CA 51.511 - 26 A CB 25.542 - 26 A HA 4.646 - 26 A N 117.019 - 27 A C 174.371 - 27 A HN 8.171 - 27 A CA 49.131 - 27 A CB 23.461 - 27 A HA 5.003 - 27 A N 120.489 - 28 F C 176.554 - 28 F HN 8.984 - 28 F CA 57.057 - 28 F CB 41.328 - 28 F HA 5.605 - 28 F N 118.598 - 29 V C 175.272 - 29 V HN 8.994 - 29 V CA 60.747 - 29 V CB 36.394 - 29 V HA 4.655 - 29 V N 120.685 - 30 D C 176.317 - 30 D HN 8.979 - 30 D CA 52.990 - 30 D CB 41.152 - 30 D HA 5.078 - 30 D N 127.234 - 31 Y C 174.441 - 31 Y HN 9.021 - 31 Y CA 55.545 - 31 Y CB 38.251 - 31 Y HA 5.273 - 31 Y N 126.018 - 32 G C 173.998 - 32 G HN 8.248 - 32 G CA 45.597 - 32 G HA2 3.686 - 32 G HA3 4.207 - 32 G N 109.736 - 33 A C 177.160 - 33 A HN 6.807 - 33 A CA 50.546 - 33 A CB 20.483 - 33 A HA 4.480 - 33 A N 122.818 - 34 E C 176.693 - 34 E HN 8.704 - 34 E CA 59.510 - 34 E CB 29.973 - 34 E HA 3.932 - 34 E N 120.453 - 35 R C 177.330 - 35 R HN 7.682 - 35 R CA 54.154 - 35 R CB 32.407 - 35 R HA 4.534 - 35 R N 114.659 - 36 H C 177.203 - 36 H HN 8.828 - 36 H CA 56.070 - 36 H CB 32.116 - 36 H HA 5.087 - 36 H N 124.774 - 37 G C 171.588 - 37 G HN 9.796 - 37 G CA 44.773 - 37 G HA2 3.620 - 37 G HA3 5.138 - 37 G N 108.074 - 38 F C 172.312 - 38 F HN 9.130 - 38 F CA 57.369 - 38 F CB 42.547 - 38 F HA 4.617 - 38 F N 122.535 - 39 L CA 50.515 - 39 L HN 8.887 - 39 L CB 45.487 - 39 L HA 4.986 - 39 L N 129.311 - 40 P C 177.424 - 40 P CA 62.041 - 40 P CB 33.337 - 40 P HA 4.426 - 41 L C 178.838 - 41 L HN 8.475 - 41 L CA 58.337 - 41 L CB 42.781 - 41 L HA 3.923 - 41 L N 123.090 - 42 K C 176.684 - 42 K HN 8.753 - 42 K CA 58.571 - 42 K CB 32.380 - 42 K HA 4.314 - 42 K N 115.463 - 43 E C 175.674 - 43 E HN 7.889 - 43 E CA 54.818 - 43 E CB 29.271 - 43 E HA 4.972 - 43 E N 115.343 - 44 I C 173.500 - 44 I HN 7.685 - 44 I CA 61.889 - 44 I CB 37.764 - 44 I HA 3.802 - 44 I N 122.729 - 45 A C 177.642 - 45 A HN 7.836 - 45 A CA 52.464 - 45 A CB 19.489 - 45 A HA 4.101 - 45 A N 131.315 - 46 R C 178.505 - 46 R HN 8.479 - 46 R CA 58.416 - 46 R CB 29.807 - 46 R HA 3.377 - 46 R N 119.308 - 47 E C 176.842 - 47 E HN 8.898 - 47 E CA 59.315 - 47 E CB 28.938 - 47 E HA 4.078 - 47 E N 118.661 - 48 Y C 175.336 - 48 Y HN 7.800 - 48 Y CA 59.912 - 48 Y CB 38.281 - 48 Y HA 4.357 - 48 Y N 116.397 - 49 F CA 55.590 - 49 F HN 7.908 - 49 F CB 37.172 - 49 F HA 4.772 - 49 F N 120.031 - 50 P C 177.397 - 50 P CA 63.172 - 50 P CB 32.596 - 50 P HA 4.570 - 51 A C 178.489 - 51 A HN 8.738 - 51 A CA 54.439 - 51 A CB 18.816 - 51 A HA 4.213 - 51 A N 125.088 - 60 N C 176.952 - 60 N HN 8.299 - 60 N CA 52.217 - 60 N CB 40.685 - 60 N HA 4.967 - 60 N N 119.023 - 61 I C 175.055 - 61 I HN 9.558 - 61 I CA 64.390 - 61 I CB 38.889 - 61 I HA 3.789 - 61 I N 126.519 - 62 K C 176.862 - 62 K HN 8.295 - 62 K CA 58.312 - 62 K CB 32.360 - 62 K HA 4.175 - 62 K N 120.056 - 63 D C 176.619 - 63 D HN 7.833 - 63 D CA 55.316 - 63 D CB 42.196 - 63 D HA 4.730 - 63 D N 116.055 - 64 V C 173.711 - 64 V HN 7.181 - 64 V CA 63.280 - 64 V CB 33.709 - 64 V HA 3.841 - 64 V N 114.389 - 65 L C 175.289 - 65 L HN 7.149 - 65 L CA 52.815 - 65 L CB 47.282 - 65 L HA 5.115 - 65 L N 116.435 - 66 R C 175.661 - 66 R HN 8.014 - 66 R CA 54.127 - 66 R CB 33.660 - 66 R HA 4.577 - 66 R N 116.425 - 67 E C 177.637 - 67 E HN 9.037 - 67 E CA 59.374 - 67 E CB 29.121 - 67 E HA 3.646 - 67 E N 122.163 - 68 G C 173.575 - 68 G HN 9.229 - 68 G CA 45.348 - 68 G HA2 3.595 - 68 G HA3 4.446 - 68 G N 113.077 - 69 Q C 175.019 - 69 Q HN 7.715 - 69 Q CA 56.871 - 69 Q CB 30.385 - 69 Q HA 4.221 - 69 Q N 121.489 - 70 E C 176.386 - 70 E HN 8.670 - 70 E CA 56.052 - 70 E CB 31.819 - 70 E HA 5.230 - 70 E N 124.465 - 71 V C 173.344 - 71 V HN 8.606 - 71 V CA 59.271 - 71 V CB 35.855 - 71 V HA 4.673 - 71 V N 116.242 - 72 I C 176.398 - 72 I HN 7.293 - 72 I CA 60.575 - 72 I CB 37.214 - 72 I HA 4.912 - 72 I N 123.339 - 73 V C 173.650 - 73 V HN 9.064 - 73 V CA 57.919 - 73 V CB 36.786 - 73 V HA 5.325 - 73 V N 117.076 - 74 Q C 175.077 - 74 Q HN 8.652 - 74 Q CA 53.431 - 74 Q CB 33.992 - 74 Q HA 5.126 - 74 Q N 117.722 - 75 I C 175.421 - 75 I HN 8.629 - 75 I CA 62.805 - 75 I CB 38.000 - 75 I HA 3.945 - 75 I N 122.652 - 76 D C 175.970 - 76 D HN 9.262 - 76 D CA 55.091 - 76 D CB 43.315 - 76 D HA 4.820 - 76 D N 130.748 - 77 K C 175.339 - 77 K HN 7.832 - 77 K CA 55.894 - 77 K CB 35.052 - 77 K HA 4.540 - 77 K N 116.924 - 78 E C 176.333 - 78 E HN 8.631 - 78 E CA 56.881 - 78 E CB 30.712 - 78 E HA 4.242 - 78 E N 122.039 - 79 E CA 57.282 - 79 E HN 8.686 - 79 E CB 31.024 - 79 E HA 4.112 - 79 E N 121.939 - 80 R C 176.590 - 80 R HN 8.202 - 80 R CA 55.676 - 80 R CB 31.961 - 80 R HA 4.542 - 80 R N 122.850 - 81 G CA 46.828 - 81 G HN 8.820 - 81 G HA2 3.862 - 81 G HA3 3.983 - 81 G N 112.590 - 82 N C 175.227 - 82 N CA 53.412 - 82 N CB 38.484 - 82 N HA 4.686 - 83 K C 176.769 - 83 K HN 8.060 - 83 K CA 56.512 - 83 K CB 34.011 - 83 K HA 4.436 - 83 K N 119.380 - 84 G C 173.157 - 84 G HN 8.423 - 84 G CA 44.800 - 84 G HA2 3.948 - 84 G HA3 4.327 - 84 G N 107.963 - 85 A C 176.362 - 85 A HN 8.448 - 85 A CA 52.968 - 85 A CB 20.285 - 85 A HA 4.271 - 85 A N 123.202 - 86 A C 177.243 - 86 A HN 8.632 - 86 A CA 51.941 - 86 A CB 20.235 - 86 A HA 4.954 - 86 A N 124.173 - 87 L C 175.538 - 87 L HN 8.952 - 87 L CA 53.260 - 87 L CB 46.728 - 87 L HA 5.160 - 87 L N 122.409 - 88 T C 172.950 - 88 T HN 8.435 - 88 T CA 60.518 - 88 T CB 69.499 - 88 T HA 4.925 - 88 T N 111.386 - 89 T C 175.173 - 89 T HN 7.952 - 89 T CA 62.210 - 89 T CB 70.532 - 89 T HA 5.177 - 89 T N 113.429 - 90 F C 174.797 - 90 F HN 9.026 - 90 F CA 58.374 - 90 F CB 37.221 - 90 F HA 4.690 - 90 F N 127.628 - 91 I C 176.894 - 91 I HN 7.673 - 91 I CA 60.284 - 91 I CB 37.672 - 91 I HA 4.093 - 91 I N 121.601 - 92 S C 174.383 - 92 S HN 9.050 - 92 S CA 58.049 - 92 S CB 64.173 - 92 S HA 4.611 - 92 S N 121.671 - 93 L C 177.194 - 93 L HN 8.444 - 93 L CA 55.069 - 93 L CB 42.763 - 93 L HA 4.470 - 93 L N 125.881 - 94 A C 178.097 - 94 A HN 8.268 - 94 A CA 52.935 - 94 A CB 19.679 - 94 A HA 4.376 - 94 A N 124.694 - 95 G C 173.420 - 95 G HN 8.404 - 95 G CA 45.664 - 95 G HA2 4.020 - 95 G HA3 4.020 - 95 G N 108.925 - -S2 -10 0.555968027137 A -11 0.623257769628 N -12 0.774814595406 I -13 0.838354055714 Y -14 0.864161343284 K -15 0.875616806814 G -16 0.854456003023 K -17 0.823684633125 I -18 0.802496479832 T -19 0.816544061504 R -20 0.831801676739 I -21 0.845577056539 E -22 0.838967928764 P -23 0.84417729954 S -24 0.857576057887 L -25 0.882658205755 E -26 0.904502562201 A -27 0.908007391689 A -28 0.89061094446 F -29 0.880059359883 V -30 0.856228490448 D -31 0.843976587138 Y -32 0.808134636279 G -33 0.813487003194 A -34 0.824712616406 E -35 0.8614942917 R -36 0.869655902368 H -37 0.878623724655 G -38 0.867477173931 F -39 0.862602057877 L -40 0.827754344471 P -41 0.820910181574 L -42 0.807957938345 K -43 0.805555875597 E -44 0.802831174162 I -45 0.809681988187 A -46 0.836262177018 R -47 0.823720293436 E -48 0.774251508603 Y -49 0.71803334943 F -50 0.693839193545 P -51 0.704692757727 A -60 0.811705797083 N -61 0.835053230264 I -62 0.835210427657 K -63 0.857843853777 D -64 0.873639439639 V -65 0.899366402542 L -66 0.882667385719 R -67 0.854936144151 E -68 0.809718460437 G -69 0.812450749788 Q -70 0.831269681382 E -71 0.884940109286 V -72 0.906526835553 I -73 0.920156299544 V -74 0.897462606642 Q -75 0.8574395167 I -76 0.814631538051 D -77 0.76351695297 K -78 0.688359131652 E -79 0.641632086304 E -80 0.604917721723 R -81 0.606212463474 G -82 0.581795048692 N -83 0.573253111748 K -84 0.586950562113 G -85 0.66413925164 A -86 0.766246910106 A -87 0.852518851368 L -88 0.845849699578 T -89 0.800482379748 T -90 0.728484356871 F -91 0.649381818701 I -92 0.557294176998 S -93 0.444672782725 L -94 0.36228965751 A -95 0.318805610459 G - -pH -6.50 diff --git a/train_model/shifts/6126.tab b/train_model/shifts/6126.tab deleted file mode 100644 index d6ad722..0000000 --- a/train_model/shifts/6126.tab +++ /dev/null @@ -1,906 +0,0 @@ -REMARK 29 E N 121.400 72.023 41.359 -REMARK 29 E HN 8.480 72.023 41.359 -REMARK 29 E CA 56.590 72.023 41.359 -REMARK 29 E HA 4.300 72.023 41.359 -REMARK 29 E CB 30.290 72.023 41.359 -REMARK 29 E CG 36.600 72.023 41.359 -REMARK 29 E C 176.500 72.023 41.359 -REMARK 30 T N 115.600 66.773 41.359 -REMARK 30 T HN 8.180 66.773 41.359 -REMARK 30 T CA 62.390 66.773 41.359 -REMARK 30 T HA 4.240 66.773 41.359 -REMARK 30 T CB 70.290 66.773 41.359 -REMARK 30 T C 174.100 66.773 41.359 -REMARK 38 K N 123.200 67.197 41.359 -REMARK 38 K HN 8.280 67.197 41.359 -REMARK 38 K CA 57.190 67.197 41.359 -REMARK 38 K HA 4.210 67.197 41.359 -REMARK 38 K CB 33.590 67.197 41.359 -REMARK 38 K CG 25.400 67.197 41.359 -REMARK 38 K C 176.900 67.197 41.359 -REMARK 39 H N 120.000 71.843 41.359 -REMARK 39 H HN 8.650 71.843 41.359 -REMARK 39 H CA 55.890 71.843 41.359 -REMARK 39 H HA 4.570 71.843 41.359 -REMARK 39 H CB 28.990 71.843 41.359 -REMARK 39 H C 175.200 71.843 41.359 -REMARK 40 G N 110.400 68.940 41.359 -REMARK 40 G HN 8.510 68.940 41.359 -REMARK 40 G CA 45.590 68.940 41.359 -REMARK 40 G HA2 4.100 68.940 41.359 -REMARK 40 G HA3 3.810 68.940 41.359 -REMARK 40 G C 174.300 68.940 41.359 -REMARK 55 V N 122.100 67.580 41.359 -REMARK 55 V HN 8.470 67.580 41.359 -REMARK 55 V CA 61.690 67.580 41.359 -REMARK 55 V HA 4.760 67.580 41.359 -REMARK 55 V CB 33.890 67.580 41.359 -REMARK 55 V C 175.700 67.580 41.359 -REMARK 56 R N 126.800 78.937 41.359 -REMARK 56 R HN 8.880 78.937 41.359 -REMARK 56 R CA 54.290 78.937 41.359 -REMARK 56 R HA 4.700 78.937 41.359 -REMARK 56 R CB 32.890 78.937 41.359 -REMARK 56 R CG 27.500 78.937 41.359 -REMARK 56 R C 174.600 78.937 41.359 -REMARK 57 V N 124.400 85.160 41.359 -REMARK 57 V HN 8.600 85.160 41.359 -REMARK 57 V CA 62.990 85.160 41.359 -REMARK 57 V HA 4.210 85.160 41.359 -REMARK 57 V CB 32.290 85.160 41.359 -REMARK 57 V C 176.200 85.160 41.359 -REMARK 58 T N 119.600 88.960 41.359 -REMARK 58 T HN 8.300 88.960 41.359 -REMARK 58 T CA 59.790 88.960 41.359 -REMARK 58 T HA 4.830 88.960 41.359 -REMARK 58 T CB 72.090 88.960 41.359 -REMARK 58 T C 175.400 88.960 41.359 -REMARK 59 A N 123.000 90.190 41.359 -REMARK 59 A HN 8.820 90.190 41.359 -REMARK 59 A CA 54.290 90.190 41.359 -REMARK 59 A HA 4.190 90.190 41.359 -REMARK 59 A CB 18.390 90.190 41.359 -REMARK 59 A C 178.800 90.190 41.359 -REMARK 60 S N 110.700 88.553 41.359 -REMARK 60 S HN 8.070 88.553 41.359 -REMARK 60 S CA 58.190 88.553 41.359 -REMARK 60 S HA 4.530 88.553 41.359 -REMARK 60 S CB 63.990 88.553 41.359 -REMARK 60 S C 174.000 88.553 41.359 -REMARK 61 G N 110.800 84.263 41.359 -REMARK 61 G HN 7.580 84.263 41.359 -REMARK 61 G CA 44.590 84.263 41.359 -REMARK 61 G HA2 4.410 84.263 41.359 -REMARK 61 G HA3 3.770 84.263 41.359 -REMARK 61 G C 172.800 84.263 41.359 -REMARK 62 L N 123.500 78.617 41.359 -REMARK 62 L HN 8.400 78.617 41.359 -REMARK 62 L CA 54.890 78.617 41.359 -REMARK 62 L HA 4.840 78.617 41.359 -REMARK 62 L CB 42.990 78.617 41.359 -REMARK 62 L CG 27.600 78.617 41.359 -REMARK 62 L C 177.100 78.617 41.359 -REMARK 63 E N 124.900 69.193 41.359 -REMARK 63 E HN 9.060 69.193 41.359 -REMARK 63 E CA 55.290 69.193 41.359 -REMARK 63 E HA 4.640 69.193 41.359 -REMARK 63 E CB 32.890 69.193 41.359 -REMARK 63 E CG 36.400 69.193 41.359 -REMARK 63 E C 175.300 69.193 41.359 - -DATA SEQUENCE GSKTKAPSIS IPHDFRQVSA IIDVDIVPET HRRVRLLKHG SDKPLGFYIR -DATA SEQUENCE DGTSVRVTAS GLEKQPGIFI SRLVPGGLAE STGLLAVNDE VIEVNGIEVA -DATA SEQUENCE GKTLDQVTDM MVANSSNLII TVKPANQR - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 S CA 58.390 - 2 S CB 63.990 - 2 S C 174.800 - 3 K N 123.900 - 3 K HN 8.550 - 3 K CA 56.590 - 3 K HA 4.420 - 3 K CB 33.290 - 3 K CG 24.790 - 3 K C 176.900 - 4 T N 116.400 - 4 T HN 8.140 - 4 T CA 62.090 - 4 T HA 4.300 - 4 T CB 69.790 - 4 T C 174.400 - 5 K N 125.000 - 5 K HN 8.350 - 5 K CA 56.190 - 5 K HA 4.320 - 5 K CB 33.290 - 5 K CG 24.790 - 5 K C 175.900 - 6 A N 127.900 - 6 A HN 8.350 - 6 A CA 50.390 - 6 A HA 4.580 - 6 A CB 18.190 - 6 A C 175.600 - 7 P CA 63.090 - 7 P HA 4.450 - 7 P CB 32.290 - 7 P CG 27.590 - 7 P C 177.000 - 8 S N 116.800 - 8 S HN 8.380 - 8 S CA 58.190 - 8 S HA 4.460 - 8 S CB 63.990 - 8 S C 174.600 - 9 I N 122.600 - 9 I HN 8.120 - 9 I CA 61.090 - 9 I HA 4.250 - 9 I CB 39.390 - 9 I C 176.100 - 10 S N 120.500 - 10 S HN 8.330 - 10 S CA 57.790 - 10 S HA 4.480 - 10 S CB 63.690 - 10 S C 174.000 - 11 I N 125.100 - 11 I HN 8.150 - 11 I CA 58.490 - 11 I HA 4.460 - 11 I CB 38.790 - 11 I C 174.600 - 12 P CA 63.090 - 12 P HA 4.370 - 12 P CB 32.290 - 12 P CG 27.590 - 12 P C 176.800 - 13 H N 119.200 - 13 H HN 8.490 - 13 H CA 55.890 - 13 H HA 4.560 - 13 H CB 29.390 - 13 H C 174.200 - 14 D N 121.300 - 14 D HN 8.260 - 14 D CA 53.990 - 14 D HA 5.300 - 14 D CB 41.290 - 14 D C 176.000 - 15 F N 121.700 - 15 F HN 8.190 - 15 F CA 58.190 - 15 F HA 4.560 - 15 F CB 39.390 - 15 F C 175.800 - 16 R N 122.600 - 16 R HN 8.120 - 16 R CA 56.190 - 16 R HA 4.220 - 16 R CB 30.990 - 16 R CG 26.790 - 16 R C 176.000 - 17 Q N 121.500 - 17 Q HN 8.230 - 17 Q CA 55.890 - 17 Q HA 4.330 - 17 Q CB 29.390 - 17 Q CG 33.890 - 17 Q C 176.000 - 18 V N 121.500 - 18 V HN 8.130 - 18 V CA 62.390 - 18 V HA 4.160 - 18 V CB 32.590 - 18 V C 176.100 - 19 S N 119.600 - 19 S HN 8.310 - 19 S CA 58.490 - 19 S HA 4.480 - 19 S CB 63.690 - 19 S C 174.100 - 20 A N 126.400 - 20 A HN 8.280 - 20 A CA 52.290 - 20 A HA 4.360 - 20 A CB 19.690 - 20 A C 177.200 - 21 I N 120.500 - 21 I HN 8.060 - 21 I CA 61.090 - 21 I HA 4.170 - 21 I CB 38.790 - 21 I C 176.200 - 22 I N 124.900 - 22 I HN 8.150 - 22 I CA 60.790 - 22 I HA 4.250 - 22 I CB 39.390 - 22 I C 175.600 - 23 D N 124.500 - 23 D HN 8.320 - 23 D CA 54.290 - 23 D HA 4.610 - 23 D CB 41.290 - 23 D C 176.100 - 24 V N 119.100 - 24 V HN 7.960 - 24 V CA 62.390 - 24 V HA 4.110 - 24 V CB 32.890 - 24 V C 175.800 - 25 D N 122.900 - 25 D HN 8.380 - 25 D CA 54.590 - 25 D HA 4.610 - 25 D CB 41.290 - 25 D C 176.000 - 26 I N 120.900 - 26 I HN 7.900 - 26 I CA 60.790 - 26 I HA 4.160 - 26 I CB 39.090 - 26 I C 176.100 - 27 V N 126.200 - 27 V HN 8.140 - 27 V CA 59.790 - 27 V HA 4.410 - 27 V CB 32.590 - 27 V C 174.400 - 28 P CA 62.990 - 28 P HA 4.250 - 28 P CB 32.390 - 28 P CG 27.590 - 28 P C 177.000 - 31 H N 120.600 - 31 H HN 8.260 - 31 H CA 53.590 - 31 H HA 5.300 - 31 H CB 31.990 - 31 H C 174.200 - 32 R N 121.300 - 32 R HN 9.040 - 32 R CA 55.290 - 32 R HA 4.650 - 32 R CB 33.590 - 33 R CA 55.890 - 33 R HA 4.920 - 33 R C 173.900 - 34 V N 126.500 - 34 V HN 9.220 - 34 V CA 61.690 - 34 V HA 4.230 - 34 V CB 34.890 - 34 V C 175.500 - 35 R N 127.700 - 35 R HN 8.590 - 35 R CA 55.290 - 35 R HA 4.870 - 35 R CB 31.590 - 35 R CG 27.790 - 36 L N 128.600 - 36 L HN 8.930 - 36 L CA 53.590 - 36 L HA 4.550 - 36 L CB 42.290 - 36 L C 174.700 - 37 L N 123.500 - 37 L HN 7.930 - 37 L CA 54.290 - 37 L HA 4.460 - 37 L CB 42.590 - 37 L CG 27.590 - 37 L C 176.200 - 41 S N 116.200 - 41 S HN 8.160 - 41 S CA 58.490 - 41 S HA 4.500 - 41 S CB 63.690 - 41 S C 174.500 - 42 D N 122.200 - 42 D HN 8.560 - 42 D CA 54.290 - 42 D HA 4.630 - 42 D CB 40.690 - 42 D C 176.200 - 43 K N 121.800 - 43 K HN 7.800 - 43 K CA 54.290 - 43 K HA 4.590 - 43 K CB 33.290 - 43 K CG 25.190 - 43 K C 174.100 - 44 P CA 62.990 - 44 P HA 4.540 - 44 P CB 32.390 - 44 P CG 27.390 - 44 P C 177.200 - 45 L N 121.500 - 45 L HN 8.680 - 45 L CA 58.190 - 45 L HA 4.010 - 45 L CB 41.990 - 45 L CG 25.790 - 45 L C 179.400 - 46 G N 100.800 - 46 G HN 8.300 - 46 G CA 47.190 - 46 G HA2 4.020 - 46 G HA3 3.780 - 46 G C 175.700 - 47 F N 117.100 - 47 F HN 7.300 - 47 F CA 56.190 - 47 F HA 5.340 - 47 F CB 41.290 - 47 F C 170.800 - 48 Y N 119.400 - 48 Y HN 8.280 - 48 Y CA 56.190 - 48 Y HA 4.860 - 48 Y CB 41.290 - 48 Y C 175.600 - 49 I N 114.100 - 49 I HN 8.590 - 49 I CA 59.490 - 49 I HA 5.660 - 49 I CB 43.090 - 49 I C 174.600 - 50 R N 116.900 - 50 R HN 9.350 - 50 R CA 53.990 - 50 R HA 5.000 - 50 R CB 33.590 - 50 R CG 27.090 - 50 R C 174.600 - 51 D N 120.400 - 51 D HN 8.650 - 51 D CA 53.590 - 51 D HA 5.400 - 51 D CB 42.290 - 51 D C 177.000 - 52 G N 107.900 - 52 G HN 8.370 - 52 G CA 45.890 - 52 G HA2 4.300 - 52 G HA3 3.930 - 52 G C 172.800 - 53 T N 116.100 - 53 T HN 8.320 - 53 T CA 61.390 - 53 T HA 4.980 - 53 T CB 71.390 - 53 T C 173.700 - 54 S N 121.200 - 54 S HN 9.300 - 54 S CA 57.190 - 54 S HA 4.740 - 54 S CB 65.090 - 54 S C 173.700 - 64 K N 124.400 - 64 K HN 8.600 - 64 K CA 55.590 - 64 K HA 5.080 - 64 K CB 34.190 - 64 K CG 25.490 - 64 K C 176.300 - 65 Q N 123.100 - 65 Q HN 8.750 - 65 Q CA 52.990 - 65 Q HA 4.990 - 65 Q CB 30.990 - 65 Q CG 32.890 - 65 Q C 172.800 - 66 P CA 62.990 - 66 P HA 4.980 - 66 P CB 32.590 - 66 P CG 27.790 - 66 P C 177.100 - 67 G N 109.100 - 67 G HN 8.440 - 67 G CA 44.890 - 67 G HA2 4.410 - 67 G HA3 3.580 - 67 G C 171.300 - 68 I N 122.400 - 68 I HN 8.480 - 68 I CA 58.190 - 68 I HA 4.870 - 68 I CB 38.390 - 68 I C 174.500 - 69 F N 123.500 - 69 F HN 9.060 - 69 F CA 55.590 - 69 F HA 5.420 - 69 F CB 43.590 - 69 F C 176.000 - 70 I N 121.300 - 70 I HN 8.970 - 70 I CA 61.890 - 70 I HA 4.480 - 70 I CB 36.190 - 70 I C 177.000 - 71 S N 125.900 - 71 S HN 9.610 - 71 S CA 58.490 - 71 S HA 4.780 - 71 S CB 64.990 - 71 S C 175.100 - 72 R N 120.100 - 72 R HN 7.240 - 72 R CA 56.590 - 72 R HA 4.420 - 72 R CB 33.590 - 72 R CG 27.490 - 72 R C 173.700 - 73 L N 125.200 - 73 L HN 8.920 - 73 L CA 53.290 - 73 L HA 4.960 - 73 L CB 43.890 - 73 L CG 28.090 - 73 L C 176.100 - 74 V N 124.000 - 74 V HN 7.890 - 74 V CA 60.790 - 74 V HA 4.250 - 74 V CB 33.890 - 74 V C 174.700 - 75 P CA 63.990 - 75 P HA 4.540 - 75 P CB 31.590 - 75 P CG 28.090 - 75 P C 178.100 - 76 G N 114.900 - 76 G HN 9.460 - 76 G CA 45.590 - 76 G HA2 4.190 - 76 G HA3 3.770 - 76 G C 175.300 - 77 G N 105.800 - 77 G HN 7.930 - 77 G CA 44.590 - 77 G HA2 4.300 - 77 G HA3 3.870 - 77 G C 174.500 - 78 L N 120.400 - 78 L HN 8.920 - 78 L CA 57.790 - 78 L HA 4.050 - 78 L CB 42.590 - 78 L CG 27.190 - 78 L C 180.300 - 79 A N 120.300 - 79 A HN 8.230 - 79 A CA 55.890 - 79 A HA 3.900 - 79 A CB 18.990 - 79 A C 180.200 - 80 E N 122.200 - 80 E HN 9.460 - 80 E CA 59.790 - 80 E HA 3.930 - 80 E CB 29.990 - 80 E CG 36.890 - 80 E C 178.500 - 81 S N 114.500 - 81 S HN 8.060 - 81 S CA 61.390 - 81 S HA 4.300 - 81 S CB 63.490 - 81 S C 175.900 - 82 T N 109.900 - 82 T HN 7.530 - 82 T CA 63.690 - 82 T HA 4.230 - 82 T CB 71.090 - 82 T C 176.600 - 83 G N 109.200 - 83 G HN 7.510 - 83 G CA 46.490 - 83 G HA2 4.070 - 83 G HA3 4.000 - 83 G C 175.000 - 84 L N 118.700 - 84 L HN 7.790 - 84 L CA 54.890 - 84 L HA 4.390 - 84 L CB 45.590 - 84 L CG 26.490 - 84 L C 175.700 - 85 L N 118.100 - 85 L HN 7.600 - 85 L CA 54.890 - 85 L HA 4.700 - 85 L CB 46.790 - 85 L C 174.700 - 86 A N 126.400 - 86 A HN 9.010 - 86 A CA 50.390 - 86 A HA 4.570 - 86 A CB 22.590 - 86 A C 176.200 - 87 V N 119.400 - 87 V HN 8.190 - 87 V CA 65.390 - 87 V HA 3.240 - 87 V CB 31.590 - 87 V C 176.700 - 88 N N 117.100 - 88 N HN 9.070 - 88 N CA 56.590 - 88 N HA 4.270 - 88 N CB 37.090 - 88 N C 175.300 - 89 D N 123.200 - 89 D HN 8.170 - 89 D CA 56.590 - 89 D HA 4.560 - 89 D CB 40.690 - 89 D C 175.600 - 90 E N 123.400 - 90 E HN 8.290 - 90 E CA 54.590 - 90 E HA 4.360 - 90 E CB 31.590 - 90 E CG 35.490 - 90 E C 176.600 - 91 V N 128.600 - 91 V HN 8.890 - 91 V CA 63.290 - 91 V HA 3.750 - 91 V CB 31.990 - 91 V C 174.000 - 92 I N 123.200 - 92 I HN 8.910 - 92 I CA 60.790 - 92 I HA 4.390 - 92 I CB 38.790 - 92 I C 178.000 - 93 E N 118.600 - 93 E HN 7.690 - 93 E CA 54.890 - 93 E HA 5.200 - 93 E CB 35.390 - 93 E CG 35.490 - 93 E C 175.200 - 94 V N 121.000 - 94 V HN 8.580 - 94 V CA 62.090 - 94 V HA 4.380 - 94 V CB 34.490 - 94 V C 175.000 - 95 N N 128.300 - 95 N HN 9.870 - 95 N CA 55.290 - 95 N HA 3.980 - 95 N CB 37.090 - 95 N C 174.700 - 96 G N 101.900 - 96 G HN 8.210 - 96 G CA 45.590 - 96 G HA2 4.020 - 96 G HA3 3.600 - 96 G C 173.300 - 97 I N 122.900 - 97 I HN 7.900 - 97 I CA 59.490 - 97 I HA 4.230 - 97 I CB 37.790 - 97 I C 176.100 - 98 E N 127.100 - 98 E HN 8.840 - 98 E CA 57.190 - 98 E HA 4.460 - 98 E CB 29.990 - 98 E CG 36.490 - 98 E C 177.200 - 99 V N 113.600 - 99 V HN 7.350 - 99 V CA 61.690 - 99 V HA 4.030 - 99 V CB 31.290 - 99 V C 175.500 - 100 A N 125.300 - 100 A HN 7.580 - 100 A CA 53.990 - 100 A HA 4.180 - 100 A CB 18.390 - 100 A C 178.600 - 101 G N 111.900 - 101 G HN 8.820 - 101 G CA 45.590 - 101 G HA2 4.190 - 101 G HA3 3.700 - 101 G C 174.600 - 102 K N 120.600 - 102 K HN 7.970 - 102 K CA 54.890 - 102 K HA 4.710 - 102 K CB 34.490 - 102 K CG 26.190 - 102 K C 176.800 - 103 T N 111.500 - 103 T HN 8.550 - 103 T CA 60.390 - 103 T HA 4.470 - 103 T CB 71.390 - 103 T C 175.800 - 104 L N 121.800 - 104 L HN 8.980 - 104 L CA 58.790 - 104 L HA 3.890 - 104 L CB 41.690 - 104 L CG 27.390 - 104 L C 179.900 - 105 D N 118.300 - 105 D HN 8.400 - 105 D CA 57.390 - 105 D HA 4.360 - 105 D CB 40.390 - 105 D C 178.400 - 106 Q N 119.800 - 106 Q HN 7.680 - 106 Q CA 58.790 - 106 Q HA 4.110 - 106 Q CB 28.990 - 106 Q CG 35.190 - 106 Q C 180.100 - 107 V N 121.900 - 107 V HN 8.470 - 107 V CA 66.890 - 107 V HA 3.730 - 107 V CB 31.290 - 107 V C 178.200 - 108 T N 119.100 - 108 T HN 8.720 - 108 T CA 68.190 - 108 T HA 4.400 - 108 T CB 67.890 - 108 T C 176.600 - 109 D N 121.200 - 109 D HN 7.970 - 109 D CA 57.790 - 109 D HA 4.390 - 109 D CB 40.090 - 109 D C 179.300 - 110 M N 119.700 - 110 M HN 7.800 - 110 M CA 59.490 - 110 M HA 4.110 - 110 M CB 34.190 - 110 M CG 31.590 - 110 M C 178.900 - 111 M N 119.400 - 111 M HN 8.090 - 111 M CA 59.490 - 111 M HA 3.970 - 111 M CB 32.590 - 111 M CG 33.290 - 111 M C 178.100 - 112 V N 118.500 - 112 V HN 8.220 - 112 V CA 65.890 - 112 V HA 3.670 - 112 V CB 31.990 - 112 V C 179.900 - 113 A N 123.000 - 113 A HN 8.190 - 113 A CA 54.590 - 113 A HA 4.170 - 113 A CB 18.390 - 113 A C 178.800 - 114 N N 114.700 - 114 N HN 7.310 - 114 N CA 53.290 - 114 N HA 4.920 - 114 N CB 40.390 - 114 N C 175.700 - 115 S N 115.400 - 115 S HN 7.550 - 115 S CA 62.390 - 115 S HA 4.040 - 115 S CB 63.890 - 115 S C 175.300 - 116 S N 115.900 - 116 S HN 8.410 - 116 S CA 60.090 - 116 S HA 4.420 - 116 S CB 63.690 - 116 S C 174.300 - 117 N N 121.000 - 117 N HN 7.850 - 117 N CA 53.290 - 117 N HA 4.770 - 117 N CB 38.790 - 117 N C 172.900 - 118 L N 127.100 - 118 L HN 8.240 - 118 L CA 55.590 - 118 L HA 4.700 - 118 L CB 42.990 - 118 L CG 27.790 - 118 L C 175.300 - 119 I N 127.500 - 119 I HN 8.900 - 119 I CA 60.090 - 119 I HA 4.910 - 119 I CB 40.390 - 119 I C 176.200 - 120 I N 126.400 - 120 I HN 9.060 - 120 I CA 58.790 - 120 I HA 4.990 - 120 I CB 40.990 - 120 I C 174.600 - 121 T N 123.100 - 121 T HN 8.610 - 121 T CA 61.090 - 121 T HA 5.330 - 121 T CB 68.490 - 121 T C 174.800 - 122 V N 121.100 - 122 V HN 9.370 - 122 V CA 58.190 - 122 V HA 5.600 - 122 V CB 36.190 - 122 V C 174.900 - 123 K N 124.100 - 123 K HN 9.150 - 123 K CA 52.690 - 123 K HA 5.190 - 123 K CB 34.490 - 123 K CG 24.490 - 123 K C 172.300 - 124 P CA 62.490 - 124 P HA 4.400 - 124 P CB 32.890 - 124 P CG 27.790 - 124 P C 177.000 - 125 A N 126.900 - 125 A HN 9.460 - 125 A CA 53.290 - 125 A HA 4.270 - 125 A CB 18.990 - 125 A C 178.500 - 126 N N 116.600 - 126 N HN 8.520 - 126 N CA 52.990 - 126 N HA 4.670 - 126 N CB 38.790 - 126 N C 175.000 - 127 Q N 121.200 - 127 Q HN 8.240 - 127 Q CA 55.890 - 127 Q HA 4.350 - 127 Q CB 29.690 - 127 Q CG 33.890 - 127 Q C 175.000 - 128 R N 127.900 - 128 R HN 7.950 - 128 R CA 57.490 - 128 R HA 4.170 - 128 R CB 31.590 - 128 R CG 27.090 - 128 R C 181.000 - -S2 -2 0.132611111419 S -3 0.150364799752 K -4 0.21531475344 T -5 0.271473246738 K -6 0.32955239124 A -7 0.306054586566 P -8 0.312453572201 S -9 0.348876007651 I -10 0.41488703957 S -11 0.473392074856 I -12 0.514982523147 P -13 0.561358374527 H -14 0.609314087699 D -15 0.375476813662 F -16 0.230988416236 R -17 0.127080429152 Q -18 0.152112374433 V -19 0.198458196487 S -20 0.28650646773 A -21 0.398081089092 I -22 0.507179444907 I -23 0.601620441133 D -24 0.584243393111 V -25 0.597024436988 D -26 0.543980131588 I -27 0.579514205807 V -28 0.596903418718 P -31 0.790607898652 H -32 0.813657943034 R -33 0.834314669921 R -34 0.836575605911 V -35 0.835919179449 R -36 0.818120927879 L -37 0.754381017997 L -41 0.449849816834 S -42 0.561701654647 D -43 0.627157227577 K -44 0.696344994786 P -45 0.781559307741 L -46 0.847621451143 G -47 0.894584725179 F -48 0.906405502534 Y -49 0.919989160908 I -50 0.892322208277 R -51 0.842273724686 D -52 0.797490603084 G -53 0.787378331049 T -54 0.79604655399 S -64 0.807199251184 K -65 0.800526895298 Q -66 0.810663387135 P -67 0.837428854577 G -68 0.864959380899 I -69 0.861790320089 F -70 0.833196047143 I -71 0.819098944316 S -72 0.803293645038 R -73 0.785001276534 L -74 0.735593057536 V -75 0.702650598004 P -76 0.715186280417 G -77 0.76631739368 G -78 0.840513271384 L -79 0.876143171394 A -80 0.883373860306 E -81 0.846855575997 S -82 0.808696601971 T -83 0.787642222448 G -84 0.800905577964 L -85 0.832277303371 L -86 0.857883664898 A -87 0.870095187184 V -88 0.857964905139 N -89 0.840125628127 D -90 0.811174487458 E -91 0.817205967083 V -92 0.817923792836 I -93 0.846567393616 E -94 0.833598684566 V -95 0.831447077127 N -96 0.782561380936 G -97 0.752742672405 I -98 0.727853447177 E -99 0.729980954472 V -100 0.732993119489 A -101 0.730874566694 G -102 0.759937175806 K -103 0.807219669259 T -104 0.871841152298 L -105 0.899427198311 D -106 0.906571524537 Q -107 0.908570141341 V -108 0.911189288103 T -109 0.913995176824 D -110 0.910906653451 M -111 0.902170818122 M -112 0.877652184308 V -113 0.843815295872 A -114 0.795364323198 N -115 0.766657570824 S -116 0.730064458934 S -117 0.750573269437 N -118 0.787950661146 L -119 0.858325688195 I -120 0.894674758566 I -121 0.90776196559 T -122 0.909521068735 V -123 0.859879726361 K -124 0.722409859478 P -125 0.60792630602 A -126 0.487595332776 N -127 0.423072666858 Q -128 0.380937575187 R - -pH -5.50 diff --git a/train_model/shifts/6127.tab b/train_model/shifts/6127.tab deleted file mode 100644 index 237f54b..0000000 --- a/train_model/shifts/6127.tab +++ /dev/null @@ -1,600 +0,0 @@ - -DATA SEQUENCE MYDWNIAAKS QEERDKVNVD LAASGVAYKE RLNIPVIAEQ VAREQPENLR -DATA SEQUENCE TYFMERLRHY RQLSLQLPKG SDPAYQKDDA VKK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 Y CA 57.801 - 2 Y HA 4.402 - 2 Y CB 38.430 - 2 Y C 174.904 - 3 D N 122.767 - 3 D HN 8.163 - 3 D CA 53.803 - 3 D HA 4.509 - 3 D CB 41.130 - 3 D C 175.838 - 4 W N 121.732 - 4 W HN 7.899 - 4 W CA 57.774 - 4 W HA 4.507 - 4 W CB 29.143 - 4 W C 176.293 - 5 N N 119.463 - 5 N HN 8.191 - 5 N CA 53.692 - 5 N HA 4.567 - 5 N CB 38.465 - 5 N C 175.564 - 6 I N 120.403 - 6 I HN 7.775 - 6 I CA 61.847 - 6 I HA 3.994 - 6 I CB 38.461 - 6 I C 176.391 - 7 A N 125.991 - 7 A HN 8.129 - 7 A CA 53.038 - 7 A HA 4.235 - 7 A CB 18.976 - 7 A C 177.981 - 8 A N 122.400 - 8 A HN 8.058 - 8 A CA 53.047 - 8 A HA 4.245 - 8 A CB 19.009 - 8 A C 178.439 - 9 K N 119.951 - 9 K HN 8.143 - 9 K CA 56.706 - 9 K HA 4.322 - 9 K CB 33.095 - 9 K CG 24.908 - 9 K C 177.096 - 10 S N 116.402 - 10 S HN 8.319 - 10 S CA 58.493 - 10 S HA 4.415 - 10 S CB 64.135 - 10 S C 175.306 - 11 Q N 122.821 - 11 Q HN 8.675 - 11 Q CA 58.253 - 11 Q HA 3.925 - 11 Q CB 28.419 - 11 Q CG 33.343 - 11 Q C 177.008 - 12 E N 119.006 - 12 E HN 8.429 - 12 E CA 59.587 - 12 E HA 4.142 - 12 E CB 29.684 - 12 E CG 36.901 - 12 E C 178.548 - 13 E N 118.465 - 13 E HN 7.815 - 13 E CA 58.980 - 13 E HA 3.988 - 13 E CB 29.641 - 13 E CG 36.601 - 13 E C 178.979 - 14 R N 120.637 - 14 R HN 8.032 - 14 R CA 57.305 - 14 R CB 30.150 - 14 R CG 27.656 - 14 R C 178.741 - 15 D N 119.852 - 15 D HN 8.740 - 15 D CA 57.490 - 15 D HA 4.538 - 15 D CB 40.330 - 15 D C 178.723 - 16 K N 119.283 - 16 K HN 7.968 - 16 K CA 61.170 - 16 K HA 3.848 - 16 K CB 32.556 - 16 K CG 27.133 - 16 K C 178.642 - 17 V N 119.717 - 17 V HN 7.730 - 17 V CA 66.308 - 17 V HA 3.885 - 17 V CB 31.795 - 17 V C 179.474 - 18 N N 119.374 - 18 N HN 7.923 - 18 N CA 56.261 - 18 N HA 4.665 - 18 N CB 37.939 - 18 N C 178.530 - 19 V N 123.808 - 19 V HN 8.617 - 19 V CA 66.427 - 19 V HA 4.071 - 19 V CB 32.000 - 19 V C 177.844 - 20 D N 120.148 - 20 D HN 8.622 - 20 D CA 58.566 - 20 D HA 4.302 - 20 D CB 42.849 - 20 D C 177.789 - 21 L N 118.297 - 21 L HN 7.985 - 21 L CA 58.035 - 21 L HA 3.988 - 21 L CB 42.048 - 21 L CG 27.670 - 22 A N 122.551 - 22 A HN 8.162 - 22 A CA 55.478 - 22 A HA 4.031 - 22 A CB 17.623 - 22 A C 179.254 - 23 A N 120.136 - 23 A HN 8.328 - 23 A CA 55.568 - 23 A HA 3.743 - 23 A CB 18.034 - 23 A C 178.977 - 24 S N 113.365 - 24 S HN 7.981 - 24 S CA 61.578 - 24 S CB 61.726 - 24 S C 175.780 - 25 G N 109.466 - 25 G HN 8.332 - 25 G CA 47.303 - 25 G HA3 3.847 - 25 G HA2 3.475 - 25 G C 176.493 - 26 V N 122.434 - 26 V HN 8.384 - 26 V CA 66.903 - 26 V HA 3.474 - 26 V CB 31.380 - 26 V C 181.109 - 27 A N 120.461 - 27 A HN 7.860 - 27 A CA 54.884 - 27 A HA 3.947 - 27 A CB 18.630 - 27 A C 180.262 - 28 Y N 118.953 - 28 Y HN 8.055 - 28 Y CA 58.981 - 28 Y HA 3.693 - 28 Y CB 37.410 - 28 Y C 176.888 - 29 K N 117.451 - 29 K HN 7.882 - 29 K CA 61.550 - 29 K HA 3.554 - 29 K CB 32.002 - 29 K C 178.639 - 30 E N 116.693 - 30 E HN 8.529 - 30 E CA 59.170 - 30 E HA 4.053 - 30 E CB 29.894 - 30 E CG 36.955 - 30 E C 176.913 - 31 R N 120.461 - 31 R HN 7.860 - 31 R CA 57.505 - 31 R HA 4.147 - 31 R CB 29.575 - 31 R CG 26.767 - 31 R C 177.328 - 32 L N 117.844 - 32 L HN 7.730 - 32 L CA 54.427 - 32 L HA 4.146 - 32 L CB 42.094 - 32 L CG 27.401 - 32 L C 175.885 - 33 N N 115.705 - 33 N HN 7.855 - 33 N CA 54.429 - 33 N HA 4.291 - 33 N CB 37.080 - 33 N C 174.369 - 34 I N 122.282 - 34 I HN 8.615 - 34 I CA 58.843 - 34 I HA 4.421 - 34 I CB 39.703 - 35 P CA 64.753 - 35 P HA 4.172 - 35 P CB 32.042 - 35 P CG 27.766 - 35 P C 175.931 - 36 V N 121.744 - 36 V HN 7.738 - 36 V CA 61.168 - 36 V HA 4.230 - 36 V CB 32.570 - 36 V C 172.040 - 37 I N 127.731 - 37 I HN 8.594 - 37 I CA 59.570 - 37 I HA 4.468 - 37 I CB 37.786 - 37 I C 176.937 - 38 A N 132.313 - 38 A HN 9.329 - 38 A CA 56.936 - 38 A HA 3.879 - 38 A CB 18.924 - 38 A C 178.881 - 39 E N 114.961 - 39 E HN 9.332 - 39 E CA 59.926 - 39 E HA 4.021 - 39 E CB 29.328 - 39 E CG 36.820 - 39 E C 178.604 - 40 Q N 117.853 - 40 Q HN 7.188 - 40 Q CA 58.035 - 40 Q HA 4.019 - 40 Q CB 28.280 - 40 Q CG 33.811 - 40 Q C 178.082 - 41 V N 120.368 - 41 V HN 7.531 - 41 V CA 65.987 - 41 V HA 3.512 - 41 V CB 31.406 - 41 V C 179.839 - 42 A N 122.465 - 42 A HN 8.452 - 42 A CA 55.310 - 42 A HA 2.895 - 42 A CB 18.743 - 42 A C 179.452 - 43 R N 113.319 - 43 R HN 6.988 - 43 R CA 58.168 - 43 R HA 3.871 - 43 R CB 30.110 - 43 R CG 28.102 - 43 R C 176.601 - 44 E N 115.884 - 44 E HN 7.286 - 44 E CA 55.744 - 44 E HA 4.293 - 44 E CB 29.487 - 44 E CG 35.681 - 44 E C 176.953 - 45 Q N 118.081 - 45 Q HN 7.356 - 45 Q CA 52.187 - 45 Q HA 4.431 - 45 Q CB 25.405 - 46 P CA 63.243 - 46 P HA 4.343 - 46 P CB 32.030 - 46 P CG 28.299 - 46 P C 178.433 - 47 E N 124.195 - 47 E HN 8.902 - 47 E CA 60.588 - 47 E HA 3.648 - 47 E CB 29.980 - 47 E CG 36.001 - 47 E C 177.909 - 48 N N 113.761 - 48 N HN 8.912 - 48 N CA 54.532 - 48 N HA 4.665 - 48 N CB 36.981 - 48 N C 176.052 - 49 L N 119.251 - 49 L HN 8.269 - 49 L CA 53.987 - 49 L HA 5.053 - 49 L CB 44.186 - 49 L CG 27.093 - 49 L C 176.625 - 50 R N 123.437 - 50 R HN 7.528 - 50 R CA 61.547 - 50 R HA 3.978 - 50 R CB 29.553 - 50 R CG 29.320 - 50 R C 178.770 - 51 T N 116.669 - 51 T HN 8.684 - 51 T CA 66.428 - 51 T HA 4.068 - 51 T CB 67.874 - 51 T C 176.763 - 52 Y N 124.969 - 52 Y HN 7.992 - 52 Y CA 61.415 - 52 Y HA 4.335 - 52 Y CB 38.157 - 52 Y C 176.632 - 53 F N 118.705 - 53 F HN 8.741 - 53 F CA 62.435 - 53 F HA 3.691 - 53 F CB 38.091 - 53 F C 176.029 - 54 M N 116.050 - 54 M HN 7.751 - 54 M CA 56.669 - 54 M HA 4.219 - 54 M CB 30.475 - 54 M CG 32.355 - 54 M C 178.988 - 55 E N 121.985 - 55 E HN 8.279 - 55 E CA 59.376 - 55 E HA 3.951 - 55 E CB 29.481 - 55 E CG 36.200 - 55 E C 180.267 - 56 R N 118.384 - 56 R HN 8.424 - 56 R CA 55.883 - 56 R HA 3.664 - 56 R CB 27.027 - 56 R CG 23.431 - 56 R C 177.438 - 57 L N 121.553 - 57 L HN 8.752 - 57 L CA 58.561 - 57 L HA 3.894 - 57 L CB 41.342 - 57 L CG 27.103 - 57 L C 178.097 - 58 R N 118.197 - 58 R HN 8.046 - 58 R CA 60.280 - 58 R HA 3.865 - 58 R CB 29.914 - 58 R CG 27.828 - 58 R C 178.809 - 59 H N 119.039 - 59 H HN 7.394 - 59 H CA 59.553 - 59 H HA 4.246 - 59 H CB 29.575 - 59 H C 177.425 - 60 Y N 117.205 - 60 Y HN 8.697 - 60 Y CA 61.600 - 60 Y HA 4.233 - 60 Y CB 38.312 - 60 Y C 180.473 - 61 R N 122.770 - 61 R HN 9.158 - 61 R CA 59.952 - 61 R CB 31.145 - 61 R CG 27.213 - 61 R C 179.353 - 62 Q N 118.738 - 62 Q HN 7.603 - 62 Q CA 58.188 - 62 Q HA 4.107 - 62 Q CB 28.149 - 62 Q CG 33.806 - 62 Q C 178.500 - 63 L N 119.078 - 63 L HN 7.616 - 63 L CA 56.860 - 63 L HA 4.081 - 63 L CB 41.791 - 63 L CG 25.762 - 63 L C 178.363 - 64 S N 112.818 - 64 S HN 7.753 - 64 S CA 60.165 - 64 S HA 4.276 - 64 S CB 63.257 - 64 S C 174.625 - 65 L N 121.516 - 65 L HN 7.475 - 65 L CA 55.949 - 65 L HA 4.263 - 65 L CB 41.789 - 65 L CG 26.951 - 65 L C 177.383 - 66 Q N 117.813 - 66 Q HN 7.918 - 66 Q CA 55.778 - 66 Q HA 4.318 - 66 Q CB 29.461 - 66 Q CG 33.869 - 66 Q C 175.767 - 67 L N 123.176 - 67 L HN 8.055 - 67 L CA 52.794 - 67 L HA 4.641 - 67 L CB 41.741 - 68 P CA 62.907 - 68 P HA 4.432 - 68 P CB 32.189 - 68 P CG 27.584 - 68 P C 176.447 - 69 K N 121.700 - 69 K HN 8.431 - 69 K CA 56.379 - 69 K HA 4.259 - 69 K CB 33.307 - 69 K CG 24.824 - 69 K C 177.454 - 70 G N 110.242 - 70 G HN 8.469 - 70 G CA 45.150 - 70 G HA2 3.961 - 70 G C 173.699 - 71 S N 114.789 - 71 S HN 8.172 - 71 S CA 58.084 - 71 S HA 4.489 - 71 S CB 64.002 - 71 S C 173.874 - 72 D N 123.748 - 72 D HN 8.357 - 72 D CA 52.465 - 72 D HA 4.885 - 72 D CB 41.510 - 73 P CA 63.706 - 73 P HA 4.380 - 73 P CB 32.062 - 73 P CG 27.236 - 73 P C 176.923 - 74 A N 122.590 - 74 A HN 8.453 - 74 A CA 52.803 - 74 A HA 4.223 - 74 A CB 18.809 - 74 A C 177.744 - 75 Y N 118.403 - 75 Y HN 7.855 - 75 Y CA 57.924 - 75 Y HA 4.530 - 75 Y CB 38.701 - 75 Y C 175.592 - 76 Q N 122.265 - 76 Q HN 8.057 - 76 Q CA 55.518 - 76 Q HA 4.294 - 76 Q CB 29.566 - 76 Q CG 33.635 - 76 Q C 175.338 - 77 K N 122.786 - 77 K HN 8.208 - 77 K CA 56.379 - 77 K HA 4.259 - 77 K CB 33.194 - 77 K CG 24.626 - 77 K C 176.245 - 78 D N 121.804 - 78 D HN 8.382 - 78 D CA 54.347 - 78 D HA 4.601 - 78 D CB 41.282 - 78 D C 176.040 - 79 D N 121.156 - 79 D HN 8.276 - 79 D CA 54.311 - 79 D HA 4.554 - 79 D CB 41.112 - 79 D C 176.139 - 80 A N 123.518 - 80 A HN 8.145 - 80 A CA 52.831 - 80 A HA 2.852 - 80 A CB 19.341 - 80 A C 177.787 - 81 V N 119.061 - 81 V HN 7.949 - 81 V CA 62.320 - 81 V HA 4.040 - 81 V CB 32.547 - 81 V C 175.979 - 82 K N 126.314 - 82 K HN 8.312 - 82 K CA 56.221 - 82 K HA 4.351 - 82 K CB 32.960 - 82 K CG 24.680 - 82 K C 175.432 - 83 K N 128.907 - 83 K HN 7.993 - 83 K CA 57.681 - 83 K CB 33.748 - -S2 -2 0.0861800043462 Y -3 0.095336605969 D -4 0.152587793425 W -5 0.244821693236 N -6 0.358816099622 I -7 0.406682191503 A -8 0.364500956772 A -9 0.399342204924 K -10 0.49678238455 S -11 0.714453197672 Q -12 0.8392218044 E -13 0.877695746129 E -14 0.885505947421 R -15 0.898105000541 D -16 0.903079171956 K -17 0.900359408484 V -18 0.897849036847 N -19 0.896088733917 V -20 0.900138742318 D -21 0.889326200747 L -22 0.87787058755 A -23 0.864447359025 A -24 0.873358381038 S -25 0.888564990146 G -26 0.906581617863 V -27 0.907753053685 A -28 0.901456684631 Y -29 0.891700201408 K -30 0.85835412071 E -31 0.822439461603 R -32 0.787738246425 L -33 0.770168371399 N -34 0.772439914495 I -35 0.789743841433 P -36 0.828537530736 V -37 0.86126255138 I -38 0.886945396572 A -39 0.899487011042 E -40 0.909419632634 Q -41 0.914334695229 V -42 0.904255187165 A -43 0.870196150016 R -44 0.821214592598 E -45 0.815505963731 Q -46 0.823337867648 P -47 0.860350302991 E -48 0.864041182842 N -49 0.883498916007 L -50 0.890664136891 R -51 0.898425412377 T -52 0.888363930983 Y -53 0.889186160008 F -54 0.883311389914 M -55 0.885275521419 E -56 0.878267895334 R -57 0.887079913394 L -58 0.900328466338 R -59 0.913778263506 H -60 0.912635751337 Y -61 0.893710423416 R -62 0.857538707891 Q -63 0.796508888233 L -64 0.705815341055 S -65 0.602250405746 L -66 0.524524737207 Q -67 0.467422679415 L -68 0.405172276046 P -69 0.331530794091 K -70 0.345246716675 G -71 0.393799977651 S -72 0.49271053031 D -73 0.454249967212 P -74 0.435484766086 A -75 0.395317405408 Y -76 0.447533810017 Q -77 0.518234481478 K -78 0.668633964119 D -79 0.749116026092 D -80 0.755809114382 A -81 0.673656634748 V -82 0.590192908033 K -83 0.546089332438 K - -pH -7.00 diff --git a/train_model/shifts/6136.tab b/train_model/shifts/6136.tab deleted file mode 100644 index b492662..0000000 --- a/train_model/shifts/6136.tab +++ /dev/null @@ -1,1643 +0,0 @@ -REMARK 2 N C 174.030 43.007 16.232 -REMARK 2 N CA 53.000 43.007 16.232 -REMARK 2 N CB 39.040 43.007 16.232 -REMARK 3 L HN 8.657 31.247 16.232 -REMARK 3 L C 175.030 31.247 16.232 -REMARK 3 L CA 55.220 31.247 16.232 -REMARK 3 L CB 42.890 31.247 16.232 -REMARK 3 L N 124.730 31.247 16.232 -REMARK 56 S HN 7.721 26.477 16.232 -REMARK 56 S C 173.710 26.477 16.232 -REMARK 56 S CA 59.292 26.477 16.232 -REMARK 56 S CB 64.090 26.477 16.232 -REMARK 56 S N 113.118 26.477 16.232 -REMARK 95 A C 178.790 27.353 16.232 -REMARK 95 A CA 54.740 27.353 16.232 -REMARK 95 A CB 18.720 27.353 16.232 -REMARK 96 K HN 7.560 32.957 16.232 -REMARK 96 K C 176.860 32.957 16.232 -REMARK 96 K CA 54.744 32.957 16.232 -REMARK 96 K CB 32.270 32.957 16.232 -REMARK 96 K N 115.516 32.957 16.232 -REMARK 97 G HN 8.277 28.650 16.232 -REMARK 97 G C 174.030 28.650 16.232 -REMARK 97 G CA 45.098 28.650 16.232 -REMARK 97 G N 108.492 28.650 16.232 -REMARK 272 A HN 9.073 30.567 16.232 -REMARK 272 A C 179.280 30.567 16.232 -REMARK 272 A CA 53.302 30.567 16.232 -REMARK 272 A CB 19.090 30.567 16.232 -REMARK 272 A N 119.838 30.567 16.232 -REMARK 273 K HN 6.915 34.287 16.232 -REMARK 273 K C 175.350 34.287 16.232 -REMARK 273 K CA 53.421 34.287 16.232 -REMARK 273 K CB 33.670 34.287 16.232 -REMARK 273 K N 113.657 34.287 16.232 -REMARK 274 D HN 7.327 35.187 16.232 -REMARK 274 D C 174.990 35.187 16.232 -REMARK 274 D CA 55.674 35.187 16.232 -REMARK 274 D CB 39.840 35.187 16.232 -REMARK 274 D N 117.643 35.187 16.232 -REMARK 275 V HN 7.760 31.043 16.232 -REMARK 275 V C 175.200 31.043 16.232 -REMARK 275 V CA 61.479 31.043 16.232 -REMARK 275 V CB 31.920 31.043 16.232 -REMARK 275 V N 120.382 31.043 16.232 -REMARK 276 E HN 8.496 29.297 16.232 -REMARK 276 E C 173.860 29.297 16.232 -REMARK 276 E CA 53.859 29.297 16.232 -REMARK 276 E CB 29.530 29.297 16.232 -REMARK 276 E N 132.031 29.297 16.232 -REMARK 299 E HN 7.891 30.090 16.232 -REMARK 299 E C 180.610 30.090 16.232 -REMARK 299 E CA 59.090 30.090 16.232 -REMARK 299 E CB 29.050 30.090 16.232 -REMARK 299 E N 120.342 30.090 16.232 -REMARK 300 K HN 8.055 35.320 16.232 -REMARK 300 K C 178.110 35.320 16.232 -REMARK 300 K CA 59.184 35.320 16.232 -REMARK 300 K CB 32.330 35.320 16.232 -REMARK 300 K N 121.300 35.320 16.232 -REMARK 301 K HN 7.170 38.620 16.232 -REMARK 301 K C 176.280 38.620 16.232 -REMARK 301 K CA 59.207 38.620 16.232 -REMARK 301 K CB 33.740 38.620 16.232 -REMARK 301 K N 116.745 38.620 16.232 -REMARK 302 G HN 7.874 42.157 16.232 -REMARK 302 G C 175.430 42.157 16.232 -REMARK 302 G CA 45.725 42.157 16.232 -REMARK 302 G N 107.821 42.157 16.232 -REMARK 303 L HN 7.908 51.203 16.232 -REMARK 303 L C 176.540 51.203 16.232 -REMARK 303 L CA 53.382 51.203 16.232 -REMARK 303 L CB 42.310 51.203 16.232 -REMARK 303 L N 118.328 51.203 16.232 -REMARK 304 G HN 8.230 67.877 16.232 -REMARK 304 G C 174.030 67.877 16.232 -REMARK 304 G CA 44.908 67.877 16.232 -REMARK 304 G N 108.850 67.877 16.232 -REMARK 305 G HN 8.336 79.120 16.232 -REMARK 305 G C 173.150 79.120 16.232 -REMARK 305 G CA 44.994 79.120 16.232 -REMARK 305 G N 110.063 79.120 16.232 -REMARK 306 K HN 7.831 83.767 16.232 -REMARK 306 K C 181.416 83.767 16.232 -REMARK 306 K CA 57.280 83.767 16.232 -REMARK 306 K N 126.508 83.767 16.232 - -DATA SEQUENCE ENLKLGFLVK QPEEPWFQTE WKFADKAGKD LGFEVIKIAV PDGEKTLNAI -DATA SEQUENCE DSLAASGAKG FVICTPDPKL GSAIVAKARG YDMKVIAVDD QFVNAKGKPM -DATA SEQUENCE DTVPLVMMAA TKIGERQGQE LYKEMQKRGW DVKESAVMAI TANELDTARR -DATA SEQUENCE RTTGSMDALK AAGFPEKQIY QVPTKSNDIP GAFDAANSML VQHPEVKHWL -DATA SEQUENCE IVGMNDSTVL GGVRATEGQG FKAADIIGIG INGVDAVSEL SKAQATGFYG -DATA SEQUENCE SLLPSPDVHG YKSSEMLYNW VAKDVEPPKF TEVTDVVLIT RDNFKEELEK -DATA SEQUENCE KGLGGK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 4 K HN 8.907 - 4 K C 174.960 - 4 K CA 54.570 - 4 K CB 35.140 - 4 K N 124.867 - 5 L HN 9.017 - 5 L C 176.340 - 5 L CA 52.440 - 5 L CB 44.820 - 5 L N 120.597 - 6 G HN 9.227 - 6 G C 173.150 - 6 G CA 43.920 - 6 G N 106.087 - 7 F HN 9.107 - 7 F C 175.460 - 7 F CA 58.060 - 7 F CB 41.790 - 7 F N 124.007 - 8 L HN 9.707 - 8 L C 176.180 - 8 L CA 53.920 - 8 L CB 42.830 - 8 L N 136.517 - 9 V HN 7.727 - 9 V C 177.440 - 9 V CA 58.500 - 9 V CB 35.640 - 9 V N 110.587 - 10 K HN 6.237 - 10 K C 174.720 - 10 K CA 56.930 - 10 K CB 42.360 - 10 K N 118.637 - 12 P C 175.810 - 12 P CA 63.730 - 12 P CB 32.780 - 13 E HN 9.257 - 13 E C 177.770 - 13 E CA 57.140 - 13 E CB 28.880 - 13 E N 118.757 - 14 E HN 7.877 - 14 E C 176.080 - 14 E CA 54.070 - 14 E CB 30.960 - 14 E N 121.877 - 20 E HN 7.557 - 20 E C 178.830 - 20 E CA 60.740 - 20 E CB 28.520 - 20 E N 122.717 - 21 W HN 7.877 - 21 W C 177.540 - 21 W CA 57.110 - 21 W CB 29.710 - 21 W N 117.317 - 22 K HN 7.947 - 22 K C 179.730 - 22 K CA 59.140 - 22 K CB 32.760 - 22 K N 119.037 - 23 F HN 8.247 - 23 F C 177.060 - 23 F CA 61.980 - 23 F CB 39.920 - 23 F N 118.687 - 24 A HN 8.637 - 24 A C 179.430 - 24 A CA 55.180 - 24 A CB 19.280 - 24 A N 127.917 - 25 D HN 8.027 - 25 D C 179.970 - 25 D CA 56.690 - 25 D CB 39.920 - 25 D N 117.317 - 26 K HN 7.347 - 26 K C 177.390 - 26 K CA 59.570 - 26 K CB 32.480 - 26 K N 121.387 - 27 A HN 7.837 - 27 A C 178.340 - 27 A CA 55.580 - 27 A CB 16.470 - 27 A N 124.027 - 28 G HN 8.087 - 28 G C 177.330 - 28 G CA 45.140 - 28 G N 107.407 - 29 K HN 7.767 - 29 K C 179.000 - 29 K CA 58.010 - 29 K CB 32.060 - 29 K N 123.807 - 30 D HN 8.447 - 30 D C 178.490 - 30 D CA 56.550 - 30 D CB 40.210 - 30 D N 120.387 - 31 L HN 8.347 - 31 L C 176.670 - 31 L CA 55.070 - 31 L CB 42.190 - 31 L N 118.087 - 32 G HN 7.667 - 32 G C 173.620 - 32 G CA 45.660 - 32 G N 107.967 - 33 F HN 8.597 - 33 F C 172.590 - 33 F CA 55.660 - 33 F CB 40.950 - 33 F N 117.897 - 34 E HN 8.887 - 34 E C 174.790 - 34 E CA 54.520 - 34 E CB 32.420 - 34 E N 121.007 - 35 V HN 8.727 - 35 V C 176.700 - 35 V CA 60.880 - 35 V CB 32.710 - 35 V N 125.427 - 36 I HN 9.197 - 36 I C 174.670 - 36 I CA 60.810 - 36 I CB 38.220 - 36 I N 131.217 - 37 K HN 8.507 - 37 K C 176.020 - 37 K CA 55.680 - 37 K CB 30.560 - 37 K N 131.017 - 38 I HN 7.777 - 38 I C 174.990 - 38 I CA 60.900 - 38 I CB 42.780 - 38 I N 123.067 - 39 A HN 9.167 - 39 A C 175.000 - 39 A CA 51.530 - 39 A CB 21.190 - 39 A N 131.567 - 40 V HN 8.321 - 40 V C 172.640 - 40 V CA 56.143 - 40 V CB 32.040 - 40 V N 112.070 - 43 G C 174.630 - 43 G CA 47.760 - 44 E HN 8.298 - 44 E C 179.670 - 44 E CA 59.651 - 44 E CB 29.780 - 44 E N 124.634 - 45 K HN 9.090 - 45 K C 180.130 - 45 K CA 58.614 - 45 K CB 32.720 - 45 K N 117.919 - 46 T HN 8.033 - 46 T C 174.920 - 46 T CA 67.474 - 46 T CB 67.120 - 46 T N 117.979 - 47 L HN 7.728 - 47 L C 179.180 - 47 L CA 58.138 - 47 L CB 40.000 - 47 L N 120.329 - 48 N HN 8.149 - 48 N C 178.020 - 48 N CA 55.395 - 48 N CB 38.320 - 48 N N 116.912 - 49 A HN 8.199 - 49 A C 179.320 - 49 A CA 54.487 - 49 A CB 19.720 - 49 A N 123.563 - 50 I HN 7.452 - 50 I C 177.470 - 50 I CA 65.805 - 50 I CB 38.200 - 50 I N 118.848 - 51 D HN 7.477 - 51 D C 179.140 - 51 D CA 57.649 - 51 D CB 39.680 - 51 D N 119.309 - 52 S HN 8.271 - 52 S C 177.560 - 52 S CA 61.001 - 52 S CB 62.550 - 52 S N 118.011 - 53 L HN 8.377 - 53 L C 178.910 - 53 L CA 56.970 - 53 L CB 41.930 - 53 L N 122.465 - 54 A HN 7.764 - 54 A C 181.500 - 54 A CA 54.666 - 54 A CB 16.320 - 54 A N 123.348 - 55 A HN 7.745 - 55 A C 179.660 - 55 A CA 54.478 - 55 A CB 17.950 - 55 A N 122.706 - 57 G HN 7.783 - 57 G C 175.280 - 57 G CA 44.336 - 57 G N 108.200 - 58 A HN 8.033 - 58 A C 177.760 - 58 A CA 51.919 - 58 A CB 20.140 - 58 A N 122.033 - 59 K HN 7.670 - 59 K C 176.410 - 59 K CA 54.685 - 59 K CB 33.960 - 59 K N 115.706 - 60 G HN 7.674 - 60 G C 170.730 - 60 G CA 45.572 - 60 G N 104.929 - 61 F HN 8.723 - 61 F C 171.390 - 61 F CA 56.090 - 61 F CB 39.750 - 61 F N 116.544 - 62 V HN 8.152 - 62 V C 176.230 - 62 V CA 58.006 - 62 V N 121.635 - 63 I HN 8.851 - 63 I C 174.750 - 63 I CA 57.660 - 63 I CB 43.270 - 63 I N 123.134 - 64 C HN 8.794 - 64 C C 173.800 - 64 C CA 57.468 - 64 C CB 27.310 - 64 C N 131.260 - 65 T HN 9.547 - 65 T C 170.910 - 65 T CA 57.025 - 65 T CB 71.140 - 65 T N 122.894 - 68 P C 178.340 - 68 P CA 66.280 - 68 P CB 34.050 - 69 K HN 8.514 - 69 K C 178.150 - 69 K CA 57.853 - 69 K CB 31.240 - 69 K N 115.636 - 70 L HN 7.794 - 70 L C 176.400 - 70 L CA 54.498 - 70 L CB 43.300 - 70 L N 120.519 - 71 G HN 7.861 - 71 G C 173.750 - 71 G CA 47.275 - 71 G N 105.743 - 72 S HN 9.150 - 72 S C 176.310 - 72 S CA 62.526 - 72 S CB 62.270 - 72 S N 116.951 - 73 A HN 8.087 - 73 A C 180.630 - 73 A CA 54.460 - 73 A CB 18.580 - 73 A N 126.831 - 74 I HN 8.449 - 74 I C 177.470 - 74 I CA 65.563 - 74 I CB 38.520 - 74 I N 119.690 - 75 V HN 8.324 - 75 V C 178.250 - 75 V CA 66.983 - 75 V CB 32.210 - 75 V N 117.987 - 76 A HN 8.118 - 76 A C 180.940 - 76 A CA 54.980 - 76 A CB 18.360 - 76 A N 121.863 - 77 K HN 7.998 - 77 K C 179.020 - 77 K CA 58.433 - 77 K CB 32.260 - 77 K N 119.492 - 78 A HN 8.723 - 78 A C 180.220 - 78 A CA 55.636 - 78 A CB 18.910 - 78 A N 120.938 - 79 R HN 8.765 - 79 R C 180.920 - 79 R CA 58.836 - 79 R CB 29.850 - 79 R N 118.890 - 80 G HN 7.704 - 80 G C 174.730 - 80 G CA 45.756 - 80 G N 107.752 - 81 Y HN 7.208 - 81 Y C 174.700 - 81 Y CA 55.321 - 81 Y CB 39.360 - 81 Y N 118.025 - 82 D HN 8.152 - 82 D C 174.800 - 82 D CA 55.145 - 82 D CB 39.780 - 82 D N 120.115 - 83 M HN 8.153 - 83 M C 175.560 - 83 M CA 54.937 - 83 M CB 36.300 - 83 M N 115.599 - 84 K HN 7.051 - 84 K C 174.620 - 84 K CA 54.535 - 84 K CB 33.710 - 84 K N 121.240 - 85 V HN 7.038 - 85 V C 174.510 - 85 V CA 60.346 - 85 V CB 35.430 - 85 V N 119.037 - 86 I HN 7.998 - 86 I C 173.520 - 86 I CA 60.024 - 86 I CB 42.260 - 86 I N 124.462 - 87 A HN 8.903 - 87 A C 174.520 - 87 A CA 49.867 - 87 A CB 21.640 - 87 A N 129.501 - 88 V HN 8.503 - 88 V C 175.410 - 88 V CA 58.416 - 88 V CB 36.910 - 88 V N 122.333 - 89 D HN 9.005 - 89 D C 176.520 - 89 D CA 62.335 - 89 D CB 41.340 - 89 D N 116.656 - 90 D HN 9.283 - 90 D C 174.730 - 90 D CA 52.888 - 90 D CB 40.820 - 90 D N 125.484 - 91 Q HN 8.366 - 91 Q C 175.880 - 91 Q CA 55.553 - 91 Q CB 29.720 - 91 Q N 124.676 - 92 F HN 9.044 - 92 F C 176.240 - 92 F CA 54.770 - 92 F CB 39.460 - 92 F N 125.257 - 93 V HN 7.983 - 93 V C 175.140 - 93 V CA 59.090 - 93 V CB 35.590 - 93 V N 114.449 - 94 N HN 8.846 - 94 N CA 50.743 - 94 N CB 38.610 - 94 N N 120.111 - 98 K HN 7.845 - 98 K C 176.090 - 98 K CA 52.462 - 98 K CB 32.190 - 98 K N 121.875 - 104 P C 174.190 - 104 P CA 62.870 - 104 P CB 31.430 - 105 L HN 7.759 - 105 L C 176.350 - 105 L CA 52.938 - 105 L CB 47.530 - 105 L N 123.555 - 106 V HN 8.454 - 106 V C 173.210 - 106 V CA 60.850 - 106 V CB 33.410 - 106 V N 128.931 - 107 M HN 8.725 - 107 M C 173.110 - 107 M CA 53.921 - 107 M CB 35.750 - 107 M N 121.635 - 108 M HN 7.714 - 108 M C 176.450 - 108 M CA 55.342 - 108 M CB 35.650 - 108 M N 116.065 - 109 A HN 7.465 - 109 A C 175.400 - 109 A CA 50.538 - 109 A CB 17.240 - 109 A N 124.273 - 110 A HN 7.811 - 110 A C 178.080 - 110 A CA 56.145 - 110 A CB 21.710 - 110 A N 128.436 - 111 T HN 8.543 - 111 T C 175.800 - 111 T CA 67.438 - 111 T CB 68.700 - 111 T N 115.168 - 112 K HN 7.422 - 112 K C 180.060 - 112 K CA 58.164 - 112 K CB 32.110 - 112 K N 119.707 - 113 I HN 8.484 - 113 I C 177.570 - 113 I CA 64.853 - 113 I CB 37.260 - 113 I N 122.515 - 114 G HN 8.472 - 114 G C 175.400 - 114 G CA 46.986 - 114 G N 109.213 - 115 E HN 8.554 - 115 E C 178.440 - 115 E CA 58.794 - 115 E CB 29.540 - 115 E N 121.164 - 116 R HN 7.622 - 116 R C 177.700 - 116 R CA 56.902 - 116 R CB 28.070 - 116 R N 118.375 - 117 Q HN 8.095 - 117 Q C 177.220 - 117 Q CA 60.483 - 117 Q CB 30.360 - 117 Q N 121.189 - 118 G HN 8.345 - 118 G C 175.690 - 118 G CA 47.698 - 118 G N 108.068 - 119 Q HN 8.440 - 119 Q C 180.060 - 119 Q CA 58.876 - 119 Q CB 28.480 - 119 Q N 119.921 - 120 E HN 8.592 - 120 E C 180.130 - 120 E CA 57.793 - 120 E CB 28.570 - 120 E N 118.885 - 121 L HN 8.724 - 121 L C 177.560 - 121 L CA 57.738 - 121 L CB 43.410 - 121 L N 123.729 - 122 Y HN 7.818 - 122 Y C 177.150 - 122 Y CA 61.917 - 122 Y CB 38.210 - 122 Y N 118.887 - 123 K HN 7.924 - 123 K C 179.240 - 123 K CA 59.252 - 123 K CB 33.140 - 123 K N 117.564 - 124 E HN 7.594 - 124 E C 177.110 - 124 E CA 56.977 - 124 E CB 27.260 - 124 E N 121.157 - 125 M HN 7.817 - 125 M C 178.210 - 125 M CA 58.984 - 125 M CB 31.690 - 125 M N 121.835 - 126 Q HN 7.886 - 126 Q C 179.510 - 126 Q CA 57.980 - 126 Q CB 28.770 - 126 Q N 116.933 - 127 K HN 7.619 - 127 K C 178.730 - 127 K CA 58.763 - 127 K CB 32.440 - 127 K N 121.900 - 128 R HN 7.342 - 128 R C 177.480 - 128 R CA 57.328 - 128 R CB 30.510 - 128 R N 115.839 - 129 G HN 7.633 - 129 G C 174.760 - 129 G CA 45.024 - 129 G N 107.067 - 130 W HN 6.630 - 130 W C 176.200 - 130 W CA 54.646 - 130 W CB 30.450 - 130 W N 117.825 - 131 D HN 8.371 - 131 D C 179.290 - 131 D CA 53.079 - 131 D CB 40.960 - 131 D N 121.232 - 132 V HN 9.083 - 132 V C 177.160 - 132 V CA 65.430 - 132 V CB 31.990 - 132 V N 133.016 - 133 K HN 8.538 - 133 K C 177.630 - 133 K CA 58.683 - 133 K CB 32.000 - 133 K N 119.955 - 134 E HN 7.255 - 134 E C 175.270 - 134 E CA 54.318 - 134 E CB 31.030 - 134 E N 114.514 - 135 S HN 7.418 - 135 S C 172.390 - 135 S CA 57.317 - 135 S CB 65.070 - 135 S N 115.587 - 136 A HN 8.242 - 136 A C 173.940 - 136 A CA 51.912 - 136 A CB 24.140 - 136 A N 122.574 - 137 V HN 8.437 - 137 V C 174.790 - 137 V CA 59.699 - 137 V CB 34.940 - 137 V N 119.012 - 138 M HN 9.454 - 138 M C 172.700 - 138 M CA 53.396 - 138 M CB 35.610 - 138 M N 127.150 - 139 A HN 9.256 - 139 A C 174.030 - 139 A CA 49.579 - 139 A CB 20.000 - 139 A N 130.657 - 140 I HN 8.625 - 140 I C 177.200 - 140 I CA 60.226 - 140 I CB 38.530 - 140 I N 127.630 - 141 T HN 8.948 - 141 T C 172.450 - 141 T CA 60.725 - 141 T CB 71.530 - 141 T N 118.636 - 142 A HN 9.332 - 142 A C 177.320 - 142 A CA 50.140 - 142 A CB 19.440 - 142 A N 129.166 - 143 N HN 8.635 - 143 N C 176.490 - 143 N CA 54.999 - 143 N CB 37.980 - 143 N N 115.363 - 144 E HN 8.798 - 144 E C 175.450 - 144 E CA 57.394 - 144 E CB 28.880 - 144 E N 118.455 - 145 L HN 8.224 - 145 L C 176.410 - 145 L CA 52.971 - 145 L CB 42.570 - 145 L N 124.021 - 146 D HN 8.636 - 146 D C 177.280 - 146 D CA 59.398 - 146 D CB 42.040 - 146 D N 130.809 - 147 T C 175.630 - 147 T CA 63.620 - 148 A HN 7.071 - 148 A C 177.930 - 148 A CA 55.216 - 148 A CB 19.100 - 148 A N 128.061 - 149 R HN 8.510 - 149 R C 179.450 - 149 R CA 58.425 - 149 R CB 30.910 - 149 R N 120.778 - 150 R HN 8.999 - 150 R C 180.190 - 150 R CA 59.604 - 150 R CB 31.110 - 150 R N 117.752 - 151 R HN 7.135 - 151 R C 178.890 - 151 R CA 59.443 - 151 R CB 32.390 - 151 R N 119.252 - 152 T HN 8.823 - 152 T C 177.690 - 152 T CA 65.843 - 152 T CB 67.340 - 152 T N 111.301 - 153 T HN 9.030 - 153 T C 175.370 - 153 T CA 67.196 - 153 T N 120.778 - 154 G HN 7.900 - 154 G C 174.620 - 154 G CA 46.075 - 154 G N 109.923 - 155 S HN 7.855 - 155 S C 178.170 - 155 S CA 61.017 - 155 S CB 64.260 - 155 S N 116.886 - 156 M HN 8.146 - 156 M C 178.120 - 156 M CA 60.718 - 156 M CB 34.750 - 156 M N 116.160 - 157 D HN 8.994 - 157 D C 179.520 - 157 D CA 57.355 - 157 D CB 39.560 - 157 D N 120.311 - 158 A HN 8.313 - 158 A C 181.230 - 158 A CA 54.736 - 158 A CB 20.200 - 158 A N 124.999 - 159 L HN 8.289 - 159 L C 178.620 - 159 L CA 58.457 - 159 L CB 42.000 - 159 L N 121.770 - 160 K HN 8.380 - 160 K C 181.180 - 160 K CA 59.144 - 160 K CB 32.200 - 160 K N 119.684 - 161 A HN 8.436 - 161 A C 179.010 - 161 A CA 54.325 - 161 A CB 17.960 - 161 A N 123.928 - 162 A HN 7.449 - 162 A C 176.750 - 162 A CA 52.164 - 162 A CB 17.520 - 162 A N 119.220 - 163 G HN 7.276 - 163 G C 174.680 - 163 G CA 43.216 - 163 G N 101.850 - 164 F HN 8.510 - 164 F C 173.980 - 164 F CA 57.548 - 164 F CB 41.150 - 164 F N 127.781 - 165 P C 178.050 - 165 P CA 62.980 - 165 P CB 32.460 - 166 E HN 8.629 - 166 E C 178.080 - 166 E CA 59.018 - 166 E CB 29.650 - 166 E N 126.949 - 167 K HN 8.394 - 167 K C 176.840 - 167 K CA 57.308 - 167 K CB 32.110 - 167 K N 116.422 - 168 Q HN 7.468 - 168 Q C 172.010 - 168 Q CA 53.893 - 168 Q CB 29.390 - 168 Q N 116.321 - 169 I HN 6.843 - 169 I C 174.160 - 169 I CA 61.165 - 169 I CB 37.760 - 169 I N 119.013 - 170 Y HN 9.095 - 170 Y C 174.360 - 170 Y CA 55.284 - 170 Y CB 39.920 - 170 Y N 130.697 - 171 Q HN 8.708 - 171 Q C 175.610 - 171 Q CA 54.092 - 171 Q CB 31.940 - 171 Q N 121.518 - 172 V HN 9.268 - 172 V C 170.940 - 172 V CA 56.710 - 172 V CB 35.950 - 172 V N 122.692 - 173 P C 177.330 - 173 P CA 61.430 - 173 P CB 33.260 - 174 T HN 8.775 - 174 T C 175.030 - 174 T CA 57.752 - 174 T CB 70.310 - 174 T N 114.174 - 175 K HN 9.249 - 175 K C 175.970 - 175 K CA 57.130 - 175 K CB 33.060 - 175 K N 129.808 - 176 S HN 7.649 - 176 S CA 57.263 - 176 S CB 63.860 - 176 S N 110.447 - 177 N HN 9.218 - 177 N C 173.250 - 177 N CA 51.440 - 177 N CB 37.060 - 177 N N 125.765 - 178 D HN 8.072 - 178 D C 173.240 - 178 D CA 51.511 - 178 D CB 41.450 - 178 D N 119.707 - 179 I HN 8.629 - 179 I CA 66.972 - 179 I CB 35.750 - 179 I N 117.564 - 180 P C 179.790 - 180 P CA 65.780 - 180 P CB 31.190 - 181 G HN 8.182 - 181 G C 177.460 - 181 G CA 46.296 - 181 G N 106.398 - 182 A HN 8.153 - 182 A C 178.410 - 182 A CA 54.955 - 182 A CB 21.590 - 182 A N 126.637 - 183 F HN 9.113 - 183 F C 177.380 - 183 F CA 60.500 - 183 F CB 39.870 - 183 F N 120.573 - 184 D HN 8.027 - 184 D C 179.490 - 184 D CA 56.940 - 184 D CB 40.740 - 184 D N 120.119 - 185 A HN 8.003 - 185 A C 179.810 - 185 A CA 54.678 - 185 A CB 19.370 - 185 A N 123.745 - 186 A HN 8.968 - 186 A C 179.900 - 186 A CA 54.494 - 186 A CB 21.070 - 186 A N 121.259 - 187 N HN 8.443 - 187 N C 177.330 - 187 N CA 56.358 - 187 N CB 38.020 - 187 N N 116.892 - 188 S HN 7.546 - 188 S C 175.770 - 188 S CA 60.880 - 188 S CB 62.870 - 188 S N 113.522 - 189 M HN 7.420 - 189 M C 177.960 - 189 M CA 55.936 - 189 M CB 32.100 - 189 M N 122.047 - 190 L HN 8.402 - 190 L C 180.500 - 190 L CA 55.924 - 190 L CB 41.810 - 190 L N 121.312 - 191 V HN 7.396 - 191 V C 177.380 - 191 V CA 64.297 - 191 V CB 31.940 - 191 V N 113.474 - 192 Q HN 7.200 - 192 Q C 175.680 - 192 Q CA 56.445 - 192 Q CB 30.320 - 192 Q N 117.128 - 193 H HN 7.479 - 193 H C 173.020 - 193 H CA 53.943 - 193 H CB 29.620 - 193 H N 115.093 - 194 P C 176.440 - 194 P CA 64.330 - 194 P CB 32.300 - 195 E HN 9.975 - 195 E C 176.320 - 195 E CA 56.855 - 195 E CB 27.960 - 195 E N 121.151 - 196 V HN 7.015 - 196 V C 175.720 - 196 V CA 63.760 - 196 V CB 32.570 - 196 V N 123.801 - 197 K HN 7.948 - 197 K C 175.290 - 197 K CA 55.374 - 197 K CB 33.550 - 197 K N 124.164 - 198 H HN 6.890 - 198 H C 173.450 - 198 H CA 51.759 - 198 H CB 28.070 - 198 H N 116.578 - 199 W HN 8.329 - 199 W C 175.740 - 199 W CA 55.942 - 199 W CB 32.830 - 199 W N 120.779 - 200 L HN 9.049 - 200 L C 176.310 - 200 L CA 53.397 - 200 L CB 43.260 - 200 L N 121.354 - 201 I HN 8.759 - 201 I C 173.880 - 201 I CA 60.011 - 201 I CB 39.070 - 201 I N 123.159 - 202 V HN 9.235 - 202 V C 173.770 - 202 V CA 61.857 - 202 V CB 35.070 - 202 V N 128.022 - 203 G HN 6.525 - 203 G C 172.990 - 203 G CA 43.449 - 203 G N 108.746 - 204 M HN 9.756 - 204 M C 172.120 - 204 M CA 58.209 - 204 M CB 32.760 - 204 M N 118.393 - 205 N HN 7.280 - 205 N C 175.470 - 205 N CA 50.810 - 205 N CB 39.580 - 205 N N 113.058 - 206 D HN 8.100 - 206 D C 177.380 - 206 D CA 58.788 - 206 D CB 41.950 - 206 D N 120.358 - 207 S HN 9.254 - 207 S C 174.900 - 207 S CA 62.904 - 207 S N 115.619 - 208 T HN 7.672 - 208 T C 175.280 - 208 T CA 66.035 - 208 T CB 68.920 - 208 T N 116.515 - 209 V HN 7.817 - 209 V C 178.270 - 209 V CA 67.288 - 209 V CB 32.710 - 209 V N 120.349 - 210 L HN 9.550 - 210 L C 179.080 - 210 L CA 58.232 - 210 L CB 41.940 - 210 L N 121.217 - 211 G HN 8.404 - 211 G C 175.790 - 211 G CA 47.759 - 211 G N 106.384 - 212 G HN 7.668 - 212 G C 175.300 - 212 G CA 46.546 - 212 G N 107.496 - 213 V HN 8.914 - 213 V C 179.270 - 213 V CA 67.267 - 213 V CB 31.630 - 213 V N 124.400 - 214 R HN 9.273 - 214 R C 180.320 - 214 R CA 58.284 - 214 R CB 33.160 - 214 R N 120.332 - 215 A HN 8.038 - 215 A C 180.600 - 215 A CA 55.010 - 215 A CB 18.590 - 215 A N 123.458 - 216 T HN 8.020 - 216 T C 177.720 - 216 T CA 66.026 - 216 T CB 68.030 - 216 T N 112.848 - 217 E HN 8.248 - 217 E C 181.450 - 217 E CA 58.694 - 217 E CB 29.430 - 217 E N 124.634 - 218 G HN 8.008 - 218 G C 174.910 - 218 G CA 45.731 - 218 G N 108.066 - 219 Q HN 7.336 - 219 Q C 175.780 - 219 Q CA 54.325 - 219 Q CB 28.510 - 219 Q N 116.973 - 220 G HN 7.834 - 220 G C 174.850 - 220 G CA 44.635 - 220 G N 106.418 - 221 F HN 7.827 - 221 F C 177.070 - 221 F CA 58.966 - 221 F CB 39.770 - 221 F N 118.780 - 222 K HN 9.496 - 222 K C 177.360 - 222 K CA 54.803 - 222 K CB 33.390 - 222 K N 125.451 - 223 A HN 8.454 - 223 A C 178.750 - 223 A CA 55.377 - 223 A CB 18.390 - 223 A N 122.918 - 224 A HN 8.002 - 224 A C 179.700 - 224 A CA 54.328 - 224 A CB 19.540 - 224 A N 115.248 - 225 D HN 8.061 - 225 D C 172.390 - 225 D CA 56.253 - 225 D CB 43.580 - 225 D N 116.040 - 226 I HN 7.765 - 226 I C 174.880 - 226 I CA 58.302 - 226 I CB 41.280 - 226 I N 120.298 - 227 I HN 8.897 - 227 I C 174.290 - 227 I CA 61.700 - 227 I CB 41.040 - 227 I N 122.836 - 228 G HN 8.547 - 228 G CA 43.952 - 228 G N 113.228 - 229 I C 175.880 - 229 I CA 59.160 - 229 I CB 40.830 - 230 G HN 8.531 - 230 G C 172.710 - 230 G CA 43.050 - 230 G N 115.171 - 231 I HN 5.784 - 231 I C 173.750 - 231 I CA 62.947 - 231 I CB 43.080 - 231 I N 115.644 - 232 N HN 8.188 - 232 N C 178.250 - 232 N CA 58.117 - 232 N CB 37.460 - 232 N N 119.710 - 233 G HN 9.245 - 233 G C 175.810 - 233 G CA 46.910 - 233 G N 118.442 - 234 V HN 8.863 - 234 V C 177.060 - 234 V CA 63.649 - 234 V CB 31.370 - 234 V N 116.065 - 235 D HN 6.496 - 235 D C 176.660 - 235 D CA 55.464 - 235 D CB 40.490 - 235 D N 119.366 - 236 A HN 7.333 - 236 A C 176.720 - 236 A CA 51.181 - 236 A CB 20.780 - 236 A N 121.238 - 237 V HN 6.905 - 237 V C 178.130 - 237 V CA 67.434 - 237 V CB 32.010 - 237 V N 119.682 - 238 S C 175.980 - 238 S CA 61.290 - 239 E HN 7.495 - 239 E C 179.080 - 239 E CA 58.064 - 239 E CB 28.840 - 239 E N 123.379 - 240 L HN 7.845 - 240 L C 175.470 - 240 L CA 55.835 - 240 L CB 40.200 - 240 L N 117.564 - 241 S HN 7.366 - 241 S C 174.330 - 241 S CA 58.964 - 241 S CB 63.810 - 241 S N 110.224 - 242 K HN 7.082 - 242 K C 176.630 - 242 K CA 57.031 - 242 K CB 33.960 - 242 K N 122.275 - 243 A C 177.940 - 243 A CA 54.020 - 243 A CB 19.330 - 244 Q HN 7.632 - 244 Q C 174.660 - 244 Q CA 53.894 - 244 Q CB 30.470 - 244 Q N 115.187 - 245 A HN 8.458 - 245 A C 177.430 - 245 A CA 52.682 - 245 A CB 19.180 - 245 A N 124.841 - 246 T HN 7.880 - 246 T C 175.130 - 246 T CA 59.127 - 246 T CB 72.860 - 246 T N 112.003 - 247 G HN 9.975 - 247 G C 171.150 - 247 G CA 45.345 - 247 G N 106.275 - 248 F HN 8.318 - 248 F C 172.410 - 248 F CA 57.014 - 248 F CB 39.560 - 248 F N 122.493 - 249 Y HN 8.795 - 249 Y C 174.250 - 249 Y CA 59.243 - 249 Y CB 43.810 - 249 Y N 130.597 - 250 G HN 6.748 - 250 G C 169.380 - 250 G CA 44.311 - 250 G N 99.348 - 251 S HN 9.328 - 251 S C 172.670 - 251 S CA 56.115 - 251 S CB 64.820 - 251 S N 112.697 - 252 L HN 8.384 - 252 L C 173.490 - 252 L CA 53.170 - 252 L CB 40.520 - 252 L N 128.316 - 253 L HN 9.504 - 253 L CA 51.940 - 253 L CB 43.910 - 253 L N 129.382 - 256 P C 177.710 - 256 P CA 64.430 - 257 D HN 9.687 - 257 D C 177.430 - 257 D CA 55.345 - 257 D CB 35.510 - 257 D N 114.780 - 258 V HN 6.785 - 258 V C 178.450 - 258 V CA 65.571 - 258 V CB 31.660 - 258 V N 121.420 - 259 H HN 8.005 - 259 H C 178.710 - 259 H CA 60.547 - 259 H CB 28.890 - 259 H N 117.985 - 260 G HN 8.323 - 260 G C 173.540 - 260 G CA 46.412 - 260 G N 104.068 - 261 Y HN 8.857 - 261 Y C 177.490 - 261 Y CA 61.564 - 261 Y CB 40.560 - 261 Y N 123.539 - 262 K HN 9.475 - 262 K C 179.930 - 262 K CA 58.701 - 262 K CB 32.300 - 262 K N 117.279 - 263 S HN 7.297 - 263 S C 175.910 - 263 S CA 62.475 - 263 S CB 61.380 - 263 S N 112.192 - 264 S HN 7.098 - 264 S C 174.810 - 264 S CA 62.868 - 264 S N 119.094 - 265 E HN 9.015 - 265 E C 178.310 - 265 E CA 59.487 - 265 E CB 30.620 - 265 E N 124.486 - 266 M HN 8.764 - 266 M C 179.720 - 266 M CA 59.228 - 266 M CB 33.820 - 266 M N 117.993 - 267 L HN 8.089 - 267 L C 177.320 - 267 L CA 57.816 - 267 L CB 41.310 - 267 L N 122.706 - 268 Y HN 8.626 - 268 Y C 176.540 - 268 Y CA 61.971 - 268 Y CB 37.630 - 268 Y N 120.718 - 269 N HN 8.702 - 269 N C 177.940 - 269 N CA 55.696 - 269 N CB 37.830 - 269 N N 117.336 - 270 W HN 8.116 - 270 W C 178.590 - 270 W CA 56.881 - 270 W CB 30.850 - 270 W N 124.188 - 271 V HN 8.442 - 271 V C 177.330 - 271 V CA 64.825 - 271 V CB 32.910 - 271 V N 117.350 - 278 P C 177.450 - 278 P CA 61.610 - 278 P CB 32.010 - 279 K HN 8.426 - 279 K C 177.170 - 279 K CA 58.009 - 279 K CB 32.480 - 279 K N 121.219 - 280 F HN 8.014 - 280 F C 173.740 - 280 F CA 57.216 - 280 F CB 42.300 - 280 F N 119.064 - 281 T HN 7.997 - 281 T C 171.340 - 281 T CA 62.314 - 281 T CB 70.510 - 281 T N 125.882 - 282 E HN 8.490 - 282 E C 175.260 - 282 E CA 53.253 - 282 E CB 32.480 - 282 E N 126.337 - 283 V HN 8.769 - 283 V C 179.220 - 283 V CA 62.576 - 283 V CB 32.540 - 283 V N 127.599 - 284 T C 174.350 - 284 T CA 62.620 - 285 D HN 7.276 - 285 D C 175.260 - 285 D CA 55.356 - 285 D CB 41.430 - 285 D N 122.267 - 286 V HN 8.024 - 286 V C 172.560 - 286 V CA 61.195 - 286 V CB 33.630 - 286 V N 117.116 - 287 V HN 7.900 - 287 V C 173.620 - 287 V CA 60.120 - 287 V CB 36.430 - 287 V N 123.770 - 288 L HN 8.471 - 288 L C 175.850 - 288 L CA 55.000 - 288 L CB 42.290 - 288 L N 127.654 - 289 I HN 9.587 - 289 I C 174.000 - 289 I CA 58.618 - 289 I CB 41.050 - 289 I N 123.578 - 290 T HN 9.232 - 290 T C 175.700 - 290 T CA 58.882 - 290 T CB 72.360 - 290 T N 114.192 - 291 R HN 9.101 - 291 R C 177.250 - 291 R CA 60.344 - 291 R CB 30.270 - 291 R N 119.416 - 292 D HN 7.984 - 292 D C 176.940 - 292 D CA 55.747 - 292 D CB 41.660 - 292 D N 114.324 - 293 N HN 7.497 - 293 N C 179.110 - 293 N CA 52.449 - 293 N CB 40.470 - 293 N N 115.451 - 294 F HN 8.266 - 294 F C 175.780 - 294 F CA 61.732 - 294 F CB 38.250 - 294 F N 119.220 - 295 K HN 6.896 - 295 K C 179.040 - 295 K CA 59.346 - 295 K CB 31.480 - 295 K N 121.184 - 296 E HN 8.027 - 296 E C 179.540 - 296 E CA 58.940 - 296 E CB 29.350 - 296 E N 119.655 - 297 E HN 8.049 - 297 E C 180.050 - 297 E CA 58.173 - 297 E CB 30.840 - 297 E N 118.063 - 298 L HN 8.348 - 298 L C 179.670 - 298 L CA 58.266 - 298 L CB 41.050 - 298 L N 119.921 - -S2 -4 0.867336478183 K -5 0.859754145471 L -6 0.849299523794 G -7 0.850442606213 F -8 0.874953438294 L -9 0.908329887379 V -10 0.916103715254 K -12 0.859998842004 P -13 0.83219292668 E -14 0.808762621256 E -20 0.917535914188 E -21 0.897569899267 W -22 0.890906574922 K -23 0.893480568196 F -24 0.899986622725 A -25 0.903662045917 D -26 0.887455389519 K -27 0.873054743424 A -28 0.867022930713 G -29 0.868101359132 K -30 0.855413564477 D -31 0.825782397026 L -32 0.814863977594 G -33 0.829798385344 F -34 0.843768266429 E -35 0.842986781566 V -36 0.824369111159 I -37 0.820581424559 K -38 0.834728739932 I -39 0.860285169702 A -40 0.882718307799 V -43 0.86920231288 G -44 0.891918221271 E -45 0.904677807539 K -46 0.91344416122 T -47 0.899541899918 L -48 0.88677613788 N -49 0.886383996482 A -50 0.901935498113 I -51 0.91448283677 D -52 0.907765068222 S -53 0.892861939679 L -54 0.883979129234 A -55 0.86330485607 A -57 0.792217631726 G -58 0.781397508902 A -59 0.813327776645 K -60 0.850325645562 G -61 0.891646679353 F -62 0.897316076757 V -63 0.901138116914 I -64 0.893776156445 C -65 0.901930540721 T -68 0.873554965089 P -69 0.847064192477 K -70 0.84507180981 L -71 0.857501744934 G -72 0.883878157773 S -73 0.892812667472 A -74 0.901429801028 I -75 0.903368412772 V -76 0.902625886036 A -77 0.899077857971 K -78 0.890255517361 A -79 0.883020796306 R -80 0.858333081613 G -81 0.8459610543 Y -82 0.832927914013 D -83 0.848880913625 M -84 0.865484201208 K -85 0.890047938893 V -86 0.90251002973 I -87 0.919691276987 A -88 0.928158573409 V -89 0.920992924171 D -90 0.856652747906 D -91 0.831381260081 Q -92 0.827617005082 F -93 0.864890428649 V -94 0.864521650754 N -98 0.851507708427 K -104 0.856386923002 P -105 0.883515422453 L -106 0.892732165366 V -107 0.889661093419 M -108 0.875655035539 M -109 0.882118505182 A -110 0.891353870022 A -111 0.904612970418 T -112 0.890810416196 K -113 0.873243191913 I -114 0.853929367001 G -115 0.856310013796 E -116 0.858797304648 R -117 0.873219588977 Q -118 0.880369764549 G -119 0.890202643506 Q -120 0.888374082547 E -121 0.882512181808 L -122 0.877137049588 Y -123 0.875686760494 K -124 0.877311481041 E -125 0.884681492355 M -126 0.883736344976 Q -127 0.859678320051 K -128 0.833396179275 R -129 0.8249905305 G -130 0.851249371042 W -131 0.875625758276 D -132 0.887186629834 V -133 0.872901545318 K -134 0.872082023313 E -135 0.876572409831 S -136 0.89737891229 A -137 0.910213815842 V -138 0.914383644393 M -139 0.903084981476 A -140 0.872049393799 I -141 0.849370051716 T -142 0.823964567013 A -143 0.808806640107 N -144 0.824733844051 E -145 0.856547503964 L -146 0.89993823154 D -147 0.886178513247 T -148 0.880983771114 A -149 0.882344783731 R -150 0.90816419191 R -151 0.920682456504 R -152 0.913586367117 T -153 0.894909264205 T -154 0.882355086452 G -155 0.894834646821 S -156 0.91376733477 M -157 0.921855741235 D -158 0.908702281168 A -159 0.891992047652 L -160 0.881595523732 K -161 0.865930765465 A -162 0.854074298221 A -163 0.836846213214 G -164 0.83609526666 F -165 0.827338479627 P -166 0.844338448734 E -167 0.847672791474 K -168 0.873897392119 Q -169 0.865670801365 I -170 0.883997696493 Y -171 0.884604805216 Q -172 0.903454916434 V -173 0.875052829883 P -174 0.853257542404 T -175 0.832490531774 K -176 0.845138364759 S -177 0.873662529791 N -178 0.899903821322 D -179 0.91832462164 I -180 0.90146613141 P -181 0.883724539265 G -182 0.879030099632 A -183 0.889864818047 F -184 0.905118384919 D -185 0.892490309906 A -186 0.882233263281 A -187 0.861486358812 N -188 0.8484272872 S -189 0.83365050872 M -190 0.827102647305 L -191 0.819374526789 V -192 0.798949986952 Q -193 0.785265854918 H -194 0.780982148835 P -195 0.789220820903 E -196 0.807674580362 V -197 0.822542889602 K -198 0.846497970305 H -199 0.847916683202 W -200 0.861768102795 L -201 0.872272709812 I -202 0.896026156793 V -203 0.905433747274 G -204 0.915496250068 M -205 0.91523926239 N -206 0.919133300518 D -207 0.912605746496 S -208 0.909463790941 T -209 0.899427741883 V -210 0.877120008537 L -211 0.868375007006 G -212 0.87511075022 G -213 0.903132771715 V -214 0.917097032706 R -215 0.918246163678 A -216 0.906288591534 T -217 0.884059273909 E -218 0.828148283513 G -219 0.792039094364 Q -220 0.766133957645 G -221 0.78834526067 F -222 0.815143468368 K -223 0.85881074738 A -224 0.887207166925 A -225 0.903578880066 D -226 0.893808337345 I -227 0.871187578324 I -228 0.855686576329 G -229 0.864880797066 I -230 0.892261620872 G -231 0.916121379846 I -232 0.913674595398 N -233 0.901474150728 G -234 0.887094965195 V -235 0.894640481818 D -236 0.898141201733 A -237 0.907389233161 V -238 0.895832392135 S -239 0.878301176414 E -240 0.831788268377 L -241 0.78283796698 S -242 0.768927069698 K -243 0.764435010223 A -244 0.78679819941 Q -245 0.788928769719 A -246 0.821930544289 T -247 0.847251745842 G -248 0.881432873898 F -249 0.90080699399 Y -250 0.915786830143 G -251 0.917593695312 S -252 0.915100404235 L -253 0.907994819106 L -256 0.887354409673 P -257 0.906862794968 D -258 0.911811487147 V -259 0.911555978531 H -260 0.894293329644 G -261 0.898691852467 Y -262 0.904355583437 K -263 0.916215042375 S -264 0.915658601176 S -265 0.907471888328 E -266 0.899089974322 M -267 0.886473786139 L -268 0.881461517625 Y -269 0.876960467268 N -270 0.869792769032 W -271 0.867000306358 V -278 0.750874137431 P -279 0.78451761644 K -280 0.831464900148 F -281 0.857226507326 T -282 0.857576245376 E -283 0.849026568142 V -284 0.8496197044 T -285 0.869470757864 D -286 0.878362223177 V -287 0.88672592246 V -288 0.881873315376 L -289 0.8956369695 I -290 0.901393765176 T -291 0.910683794836 R -292 0.907210581772 D -293 0.90494235832 N -294 0.90154223387 F -295 0.906725011294 K -296 0.908248416725 E -297 0.909217923388 E -298 0.905372840522 L - -pH -7.00 diff --git a/train_model/shifts/6148.tab b/train_model/shifts/6148.tab deleted file mode 100644 index 59dad33..0000000 --- a/train_model/shifts/6148.tab +++ /dev/null @@ -1,1284 +0,0 @@ -REMARK 92 E N 119.258 33.427 18.815 -REMARK 92 E HN 8.114 33.427 18.815 -REMARK 92 E CA 53.884 33.427 18.815 -REMARK 92 E HA 4.526 33.427 18.815 -REMARK 92 E CB 31.686 33.427 18.815 -REMARK 92 E CG 35.826 33.427 18.815 -REMARK 93 E N 122.841 32.273 18.815 -REMARK 93 E HN 8.554 32.273 18.815 -REMARK 93 E CA 54.880 32.273 18.815 -REMARK 93 E HA 4.297 32.273 18.815 -REMARK 93 E CB 28.903 32.273 18.815 -REMARK 94 P CA 62.955 30.437 18.815 -REMARK 94 P HA 4.416 30.437 18.815 -REMARK 94 P CB 29.256 30.437 18.815 -REMARK 94 P CG 23.555 30.437 18.815 -REMARK 119 P CA 63.772 30.267 18.815 -REMARK 119 P HA 4.356 30.267 18.815 -REMARK 119 P CB 31.637 30.267 18.815 -REMARK 119 P CG 26.352 30.267 18.815 -REMARK 120 A N 123.360 40.083 18.815 -REMARK 120 A HN 8.746 40.083 18.815 -REMARK 120 A CA 53.103 40.083 18.815 -REMARK 120 A HA 4.482 40.083 18.815 -REMARK 120 A CB 21.876 40.083 18.815 -REMARK 121 E N 123.532 45.050 18.815 -REMARK 121 E HN 9.113 45.050 18.815 -REMARK 121 E CA 56.822 45.050 18.815 -REMARK 121 E HA 4.349 45.050 18.815 -REMARK 121 E CB 29.627 45.050 18.815 -REMARK 121 E CG 35.545 45.050 18.815 -REMARK 122 K N 126.050 50.507 18.815 -REMARK 122 K HN 8.306 50.507 18.815 -REMARK 122 K CA 54.064 50.507 18.815 -REMARK 122 K HA 4.313 50.507 18.815 -REMARK 122 K CB 36.746 50.507 18.815 -REMARK 123 D N 121.445 56.763 18.815 -REMARK 123 D HN 8.620 56.763 18.815 -REMARK 123 D CA 52.257 56.763 18.815 -REMARK 123 D HA 4.785 56.763 18.815 -REMARK 123 D CB 41.455 56.763 18.815 -REMARK 124 E HN 9.346 63.633 18.815 -REMARK 124 E CA 59.415 63.633 18.815 -REMARK 124 E HA 4.026 63.633 18.815 -REMARK 124 E CB 27.774 63.633 18.815 -REMARK 124 E CG 35.794 63.633 18.815 -REMARK 125 K N 119.763 58.087 18.815 -REMARK 125 K HN 8.066 58.087 18.815 -REMARK 125 K CA 55.395 58.087 18.815 -REMARK 125 K HA 4.408 58.087 18.815 -REMARK 125 K CB 32.016 58.087 18.815 -REMARK 126 G N 108.692 52.480 18.815 -REMARK 126 G HN 8.026 52.480 18.815 -REMARK 126 G CA 45.527 52.480 18.815 -REMARK 126 G HA2 4.131 52.480 18.815 -REMARK 126 G HA3 3.542 52.480 18.815 -REMARK 127 M N 122.737 36.243 18.815 -REMARK 127 M HN 8.411 36.243 18.815 -REMARK 127 M CA 52.754 36.243 18.815 -REMARK 127 M HA 4.864 36.243 18.815 -REMARK 127 M CB 32.036 36.243 18.815 -REMARK 192 T N 112.044 35.893 18.815 -REMARK 192 T HN 7.595 35.893 18.815 -REMARK 192 T CA 64.951 35.893 18.815 -REMARK 192 T HA 3.826 35.893 18.815 -REMARK 192 T CB 69.648 35.893 18.815 -REMARK 195 E N 117.982 30.353 18.815 -REMARK 195 E HN 7.829 30.353 18.815 -REMARK 195 E CA 60.392 30.353 18.815 -REMARK 195 E HA 3.755 30.353 18.815 -REMARK 195 E CB 29.712 30.353 18.815 -REMARK 195 E CG 36.567 30.353 18.815 -REMARK 210 E N 126.985 30.317 18.815 -REMARK 210 E HN 8.514 30.317 18.815 -REMARK 210 E CA 56.415 30.317 18.815 -REMARK 210 E HA 4.327 30.317 18.815 -REMARK 210 E CB 29.371 30.317 18.815 - -DATA SEQUENCE MPGGLLLGDV APNFEANTTV GRIRFHDFLG DSWGILFSHP RDFTPVCTTE -DATA SEQUENCE LGRAAKLAPE FAKRNVKLIA LSIDSVEDHL AWSKDINAYN CEEPTEKLPF -DATA SEQUENCE PIIDDRNREL AILLGMLDPA EKDEKGMPVT ARVVFVFGPD KKLKLSILYP -DATA SEQUENCE ATTGRNFDEI LRVVISLQLT AEKRVATPVD WKDGDSVMVL PTIPEEEAKK -DATA SEQUENCE LFPKGVFTKE LPSGKKYLRY TPQP - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 P CA 64.941 - 2 P HA 4.199 - 2 P CB 29.930 - 2 P CG 27.273 - 3 G CA 45.054 - 3 G HA2 3.944 - 3 G HA3 3.893 - 4 G N 108.662 - 4 G HN 8.117 - 4 G CA 44.654 - 4 G HA2 4.242 - 4 G HA3 3.917 - 5 L N 121.672 - 5 L HN 8.427 - 5 L CA 54.749 - 5 L HA 4.520 - 5 L CB 44.213 - 5 L CG 27.186 - 6 L N 123.261 - 6 L HN 8.764 - 6 L CA 52.363 - 6 L HA 4.485 - 6 L CB 41.970 - 6 L CG 27.028 - 7 L N 117.930 - 7 L HN 7.871 - 7 L CA 57.015 - 7 L HA 3.932 - 7 L CB 40.545 - 7 L CG 26.427 - 8 G N 111.742 - 8 G HN 9.241 - 8 G CA 44.908 - 8 G HA2 3.723 - 8 G HA3 3.723 - 9 D N 122.573 - 9 D HN 8.200 - 9 D CA 55.009 - 9 D HA 4.655 - 9 D CB 41.183 - 10 V N 121.124 - 10 V HN 8.337 - 10 V CA 61.597 - 10 V HA 4.175 - 10 V CB 32.446 - 11 A N 129.027 - 11 A HN 8.862 - 11 A CA 50.033 - 11 A HA 4.113 - 11 A CB 16.963 - 12 P CA 62.747 - 12 P CB 31.238 - 13 N N 123.614 - 13 N HN 8.613 - 13 N CA 50.377 - 13 N CB 34.381 - 14 F N 117.190 - 14 F HN 6.917 - 14 F CA 55.813 - 14 F CB 39.616 - 15 E N 120.800 - 15 E HN 8.734 - 15 E CA 54.414 - 15 E HA 4.487 - 15 E CB 31.719 - 16 A N 124.349 - 16 A HN 8.693 - 16 A CA 51.040 - 16 A HA 4.807 - 16 A CB 23.870 - 17 N N 120.734 - 17 N HN 9.612 - 17 N CA 53.021 - 17 N HA 5.031 - 17 N CB 39.389 - 18 T N 113.740 - 18 T HN 7.578 - 18 T CA 60.095 - 18 T HA 4.529 - 18 T CB 74.177 - 19 T N 110.290 - 19 T HN 8.150 - 19 T CA 64.546 - 19 T HA 4.070 - 19 T CB 68.815 - 20 V N 114.795 - 20 V HN 8.496 - 20 V CA 60.196 - 20 V HA 4.839 - 20 V CB 30.641 - 21 G N 111.444 - 21 G HN 7.537 - 21 G CA 43.417 - 21 G HA2 3.977 - 21 G HA3 3.977 - 22 R N 124.448 - 22 R HN 8.803 - 22 R CA 57.005 - 22 R HA 5.121 - 22 R CB 30.016 - 22 R CG 27.434 - 23 I N 120.180 - 23 I HN 8.834 - 23 I CA 58.902 - 23 I HA 4.877 - 23 I CB 42.706 - 24 R N 122.682 - 24 R HN 8.349 - 24 R CA 54.476 - 24 R HA 5.181 - 24 R CB 30.898 - 24 R CG 26.876 - 25 F N 126.760 - 25 F HN 9.216 - 25 F CA 61.350 - 25 F HA 4.108 - 25 F CB 38.401 - 26 H N 114.278 - 26 H HN 9.238 - 26 H CA 59.145 - 26 H HA 4.733 - 26 H CB 30.518 - 27 D N 120.664 - 27 D HN 7.040 - 27 D CA 56.719 - 27 D HA 4.360 - 27 D CB 40.222 - 28 F N 121.660 - 28 F HN 8.269 - 28 F CA 60.699 - 28 F HA 4.173 - 28 F CB 39.643 - 29 L N 117.865 - 29 L HN 7.690 - 29 L CA 57.003 - 29 L HA 3.429 - 29 L CB 41.253 - 29 L CG 26.110 - 30 G N 107.322 - 30 G HN 7.676 - 30 G CA 47.069 - 30 G HA2 3.710 - 30 G HA3 3.592 - 31 D N 126.816 - 31 D HN 8.407 - 31 D CA 53.431 - 31 D HA 4.610 - 31 D CB 40.478 - 32 S N 116.386 - 32 S HN 7.888 - 32 S CA 59.252 - 32 S HA 4.278 - 32 S CB 64.299 - 33 W N 120.284 - 33 W HN 8.255 - 33 W CA 58.772 - 33 W HA 3.793 - 33 W CB 29.747 - 34 G N 107.600 - 34 G HN 9.299 - 34 G CA 45.579 - 34 G HA2 3.432 - 34 G HA3 3.275 - 35 I N 123.558 - 35 I HN 9.049 - 35 I CA 60.515 - 35 I HA 4.405 - 35 I CB 39.501 - 36 L HN 8.154 - 36 L CA 60.137 - 36 L HA 4.664 - 36 L CB 37.582 - 37 F N 126.125 - 37 F HN 9.270 - 37 F CA 53.498 - 37 F HA 4.355 - 37 F CB 41.610 - 38 S N 115.472 - 38 S HN 8.909 - 38 S CA 56.423 - 38 S HA 4.309 - 38 S CB 69.056 - 39 H N 120.310 - 39 H HN 8.620 - 39 H CA 54.906 - 39 H HA 4.421 - 39 H CB 30.480 - 40 P CA 65.334 - 40 P HA 4.402 - 40 P CB 32.659 - 41 R N 118.018 - 41 R HN 8.636 - 41 R CA 54.475 - 41 R HA 3.944 - 41 R CB 33.387 - 42 D N 128.420 - 42 D HN 8.945 - 42 D CA 52.595 - 42 D HA 4.661 - 42 D CB 36.846 - 43 F HN 9.067 - 43 F CA 56.320 - 43 F HA 4.588 - 43 F CB 44.866 - 44 T HN 9.379 - 44 T CA 56.826 - 44 T HA 3.768 - 44 T CB 68.434 - 45 P CA 64.508 - 45 P HA 4.199 - 45 P CB 31.772 - 45 P CG 26.927 - 46 V N 118.690 - 46 V HN 8.988 - 46 V CA 64.677 - 46 V HA 3.960 - 46 V CB 30.770 - 47 C N 115.211 - 47 C HN 7.169 - 47 C CA 52.975 - 47 C HA 4.725 - 47 C CB 39.333 - 48 T N 113.759 - 48 T HN 7.594 - 48 T CA 60.058 - 48 T HA 5.790 - 48 T CB 74.094 - 49 T N 110.429 - 49 T HN 8.162 - 49 T CA 64.659 - 49 T HA 4.064 - 49 T CB 68.915 - 50 E N 122.683 - 50 E HN 8.183 - 50 E CA 59.630 - 50 E HA 4.431 - 50 E CB 31.918 - 50 E CG 35.716 - 51 L N 122.244 - 51 L HN 8.597 - 51 L CA 59.233 - 51 L HA 4.508 - 51 L CB 39.163 - 51 L CG 32.891 - 52 G N 106.739 - 52 G HN 8.274 - 52 G CA 46.860 - 52 G HA2 4.015 - 52 G HA3 3.745 - 53 R N 125.056 - 53 R HN 7.664 - 53 R CA 57.628 - 53 R HA 4.199 - 53 R CB 29.225 - 54 A N 121.657 - 54 A HN 8.462 - 54 A CA 55.269 - 54 A HA 4.281 - 54 A CB 18.051 - 55 A N 117.780 - 55 A HN 8.314 - 55 A CA 55.666 - 55 A HA 4.146 - 55 A CB 17.528 - 56 K N 118.154 - 56 K HN 7.649 - 56 K CA 57.521 - 56 K HA 4.046 - 56 K CB 31.654 - 56 K CG 25.284 - 57 L N 118.201 - 57 L HN 8.147 - 57 L CA 54.795 - 57 L HA 4.382 - 57 L CB 43.979 - 57 L CG 27.604 - 58 A N 125.452 - 58 A HN 7.966 - 58 A CA 57.840 - 58 A HA 4.502 - 58 A CB 16.184 - 60 E N 109.815 - 60 E HN 8.331 - 60 E CA 64.734 - 60 E CB 30.308 - 61 F N 119.356 - 61 F HN 7.466 - 61 F CA 58.456 - 61 F HA 4.615 - 61 F CB 40.458 - 62 A N 123.704 - 62 A HN 8.874 - 62 A CA 55.454 - 62 A HA 4.310 - 62 A CB 18.893 - 63 K N 118.932 - 63 K HN 7.828 - 63 K CA 58.609 - 63 K HA 4.209 - 63 K CB 31.509 - 64 R N 118.873 - 64 R HN 7.141 - 64 R CA 55.006 - 64 R HA 4.404 - 64 R CB 28.666 - 65 N N 116.387 - 65 N HN 8.107 - 65 N CA 54.357 - 65 N HA 4.474 - 65 N CB 36.872 - 66 V N 116.986 - 66 V HN 7.728 - 66 V CA 60.489 - 66 V HA 4.590 - 66 V CB 32.502 - 67 K N 127.137 - 67 K HN 8.732 - 67 K CA 55.771 - 67 K CB 34.303 - 68 L N 122.922 - 68 L HN 7.988 - 68 L CA 54.445 - 68 L HA 5.188 - 68 L CB 45.844 - 68 L CG 28.279 - 69 I N 117.970 - 69 I HN 7.661 - 69 I CA 62.402 - 69 I HA 4.471 - 69 I CB 37.649 - 70 A N 123.847 - 70 A HN 8.886 - 70 A CA 55.666 - 70 A HA 4.271 - 70 A CB 18.032 - 71 L N 121.900 - 71 L HN 8.443 - 72 S HN 6.322 - 72 S CA 60.225 - 72 S HA 4.431 - 72 S CB 68.723 - 73 I N 123.478 - 73 I HN 7.031 - 73 I CA 59.030 - 73 I HA 4.371 - 73 I CB 37.859 - 74 D N 119.975 - 74 D HN 7.947 - 74 D CA 54.750 - 74 D HA 4.412 - 74 D CB 43.500 - 75 S N 109.365 - 75 S HN 7.865 - 75 S CA 56.676 - 75 S HA 4.403 - 75 S CB 66.181 - 76 V N 118.862 - 76 V HN 8.273 - 76 V CA 67.229 - 76 V HA 3.500 - 76 V CB 31.486 - 77 E N 119.162 - 77 E HN 8.558 - 77 E CA 60.974 - 77 E HA 3.950 - 77 E CB 28.461 - 77 E CG 37.389 - 78 D N 123.904 - 78 D HN 7.796 - 78 D CA 57.847 - 78 D HA 4.733 - 78 D CB 39.675 - 79 H N 119.667 - 79 H HN 8.698 - 79 H CA 57.338 - 79 H HA 4.655 - 79 H CB 30.909 - 80 L N 122.938 - 80 L HN 8.729 - 80 L CA 58.481 - 80 L HA 4.012 - 80 L CB 41.185 - 80 L CG 27.009 - 81 A N 121.087 - 81 A HN 7.621 - 81 A CA 55.383 - 81 A HA 4.340 - 81 A CB 18.841 - 82 W N 122.552 - 82 W HN 9.692 - 82 W CA 58.794 - 82 W CB 26.426 - 83 S CA 60.231 - 83 S CB 62.594 - 84 K N 119.678 - 84 K HN 7.154 - 84 K CA 59.943 - 84 K HA 4.223 - 84 K CB 32.094 - 85 D N 120.344 - 85 D HN 7.008 - 85 D CA 57.299 - 85 D HA 4.553 - 85 D CB 40.075 - 86 I N 121.716 - 86 I HN 7.870 - 86 I CA 65.693 - 86 I HA 3.566 - 86 I CB 37.367 - 87 N N 117.070 - 87 N HN 8.108 - 87 N CA 56.838 - 87 N HA 4.752 - 87 N CB 40.219 - 88 A N 122.565 - 88 A HN 8.101 - 88 A CA 55.322 - 88 A HA 3.846 - 88 A CB 18.666 - 89 Y N 125.675 - 89 Y HN 9.065 - 89 Y CA 61.280 - 89 Y CB 37.152 - 90 N N 119.432 - 90 N HN 7.585 - 90 N CA 52.169 - 90 N HA 4.639 - 90 N CB 39.010 - 95 T N 117.358 - 95 T HN 8.062 - 95 T CA 60.547 - 95 T HA 4.655 - 95 T CB 70.739 - 96 E N 117.463 - 96 E HN 8.533 - 96 E CA 56.272 - 96 E HA 4.320 - 96 E CB 29.399 - 96 E CG 35.906 - 97 K N 119.972 - 97 K HN 7.536 - 97 K CA 55.887 - 97 K HA 4.394 - 97 K CB 33.447 - 98 L N 122.452 - 98 L HN 7.596 - 98 L CA 52.014 - 98 L HA 4.489 - 98 L CB 44.911 - 99 P CA 63.457 - 99 P HA 4.408 - 99 P CB 31.779 - 99 P CG 27.292 - 100 F N 113.708 - 100 F HN 6.214 - 100 F CA 52.258 - 100 F HA 4.728 - 100 F CB 39.674 - 101 P CA 66.142 - 101 P HA 4.401 - 101 P CB 29.966 - 102 I N 114.080 - 102 I HN 8.070 - 102 I CA 61.161 - 102 I HA 3.641 - 102 I CB 39.481 - 103 I N 129.767 - 103 I HN 9.534 - 103 I CA 62.624 - 103 I HA 4.077 - 103 I CB 39.397 - 104 D N 130.482 - 104 D HN 8.344 - 104 D CA 52.787 - 104 D HA 4.077 - 104 D CB 42.991 - 105 D N 130.207 - 105 D HN 8.479 - 105 D CA 52.456 - 105 D HA 3.891 - 105 D CB 42.805 - 106 R N 120.910 - 106 R HN 8.146 - 106 R CA 59.363 - 106 R HA 4.292 - 106 R CB 29.901 - 107 N N 117.757 - 107 N HN 8.201 - 107 N CA 53.335 - 107 N HA 4.983 - 107 N CB 38.325 - 108 R N 117.489 - 108 R HN 8.676 - 108 R CA 58.771 - 108 R HA 4.757 - 108 R CB 26.172 - 109 E N 118.981 - 109 E HN 7.669 - 109 E CA 60.131 - 109 E HA 3.754 - 109 E CB 30.113 - 110 L N 123.898 - 110 L HN 10.126 - 110 L CA 56.942 - 110 L CB 39.821 - 110 L CG 26.446 - 111 A N 124.978 - 111 A HN 9.902 - 111 A CA 54.968 - 111 A HA 3.643 - 111 A CB 18.867 - 112 I N 116.264 - 112 I HN 8.157 - 112 I CA 64.552 - 112 I HA 3.712 - 112 I CB 37.692 - 113 L N 123.581 - 113 L HN 7.339 - 113 L CA 58.227 - 113 L HA 4.095 - 113 L CB 42.384 - 113 L CG 26.796 - 114 L N 113.902 - 114 L HN 8.410 - 114 L CA 54.347 - 114 L HA 4.293 - 114 L CB 40.953 - 115 G N 109.432 - 115 G HN 7.445 - 115 G CA 48.122 - 115 G HA2 4.185 - 115 G HA3 3.823 - 116 M N 113.786 - 116 M HN 8.564 - 116 M CA 55.387 - 116 M HA 4.317 - 116 M CB 35.768 - 117 L N 118.183 - 117 L HN 8.310 - 117 L CA 56.232 - 117 L HA 4.105 - 117 L CB 40.661 - 118 D N 123.671 - 118 D HN 8.964 - 118 D CA 52.127 - 118 D HA 4.589 - 118 D CB 43.481 - 128 P CA 63.606 - 128 P HA 4.695 - 128 P CB 33.340 - 128 P CG 27.277 - 129 V N 116.302 - 129 V HN 7.453 - 129 V CA 58.392 - 129 V HA 4.598 - 129 V CB 31.919 - 130 T N 109.750 - 130 T HN 8.532 - 130 T CA 62.378 - 130 T HA 4.824 - 130 T CB 70.155 - 131 A N 119.403 - 131 A HN 8.535 - 131 A CA 50.037 - 131 A HA 4.596 - 131 A CB 19.198 - 132 R N 123.258 - 132 R HN 8.835 - 132 R CA 55.134 - 132 R HA 4.465 - 132 R CB 27.169 - 133 V N 122.657 - 133 V HN 7.095 - 133 V CA 61.167 - 133 V HA 4.800 - 133 V CB 32.389 - 134 V CA 63.642 - 134 V HA 4.055 - 134 V CB 33.066 - 135 F N 125.700 - 135 F HN 9.246 - 135 F CA 54.237 - 135 F HA 4.657 - 135 F CB 43.172 - 136 V N 125.386 - 136 V HN 9.255 - 136 V CA 61.482 - 136 V HA 4.885 - 136 V CB 34.640 - 137 F N 127.009 - 137 F HN 10.052 - 137 F CA 57.030 - 137 F HA 4.342 - 137 F CB 42.117 - 138 G N 106.695 - 138 G HN 8.039 - 138 G CA 43.333 - 138 G HA2 3.955 - 138 G HA3 3.904 - 139 P CA 60.486 - 139 P HA 4.314 - 139 P CB 31.070 - 140 D HN 8.763 - 140 D CA 52.973 - 140 D CB 44.562 - 141 K N 110.129 - 141 K HN 8.134 - 141 K CA 56.390 - 141 K CB 28.262 - 142 K N 118.386 - 142 K HN 7.849 - 142 K CA 55.664 - 142 K HA 4.150 - 142 K CB 33.854 - 143 L N 123.281 - 143 L HN 9.159 - 143 L CA 55.996 - 143 L HA 4.122 - 143 L CB 40.959 - 143 L CG 26.418 - 144 K N 128.781 - 144 K HN 9.587 - 144 K CA 54.576 - 144 K CB 33.805 - 145 L N 118.199 - 145 L HN 7.016 - 145 L CA 56.753 - 145 L HA 4.658 - 145 L CB 45.035 - 146 S N 116.927 - 146 S HN 7.970 - 146 S CA 57.855 - 146 S HA 4.328 - 146 S CB 66.489 - 147 I N 119.447 - 147 I HN 8.814 - 147 I CA 61.257 - 147 I HA 4.669 - 147 I CB 42.619 - 148 L N 127.311 - 148 L HN 9.453 - 148 L CA 56.411 - 148 L HA 4.686 - 148 L CB 41.258 - 148 L CG 29.058 - 149 Y N 125.469 - 149 Y HN 7.849 - 149 Y CA 52.363 - 149 Y HA 4.439 - 149 Y CB 35.813 - 150 P CA 62.152 - 150 P HA 4.479 - 150 P CB 32.801 - 150 P CG 26.782 - 151 A N 120.867 - 151 A HN 9.786 - 151 A CA 55.205 - 151 A HA 3.845 - 151 A CB 18.705 - 152 T N 105.669 - 152 T HN 7.095 - 152 T CA 64.038 - 152 T HA 4.000 - 152 T CB 70.245 - 153 T N 119.477 - 153 T HN 7.439 - 153 T CA 61.829 - 153 T HA 3.495 - 153 T CB 73.378 - 154 G N 110.701 - 154 G HN 8.274 - 154 G CA 45.252 - 154 G HA2 3.960 - 154 G HA3 3.861 - 155 R N 124.547 - 155 R HN 10.036 - 155 R CA 56.008 - 155 R HA 4.236 - 155 R CB 31.206 - 156 N N 117.606 - 156 N HN 7.984 - 156 N CA 50.448 - 156 N HA 4.409 - 156 N CB 39.653 - 157 F N 127.454 - 157 F HN 10.196 - 157 F CA 61.681 - 157 F HA 5.764 - 157 F CB 39.917 - 158 D N 122.981 - 158 D HN 7.899 - 158 D CA 62.726 - 158 D HA 4.707 - 158 D CB 39.010 - 159 E CA 61.131 - 159 E CB 32.625 - 160 I N 116.979 - 160 I HN 7.993 - 160 I CA 60.824 - 160 I HA 4.037 - 160 I CB 39.531 - 161 L N 122.852 - 161 L HN 7.905 - 161 L CA 57.591 - 161 L HA 4.648 - 161 L CB 39.119 - 162 R N 123.514 - 162 R HN 7.402 - 162 R CA 57.015 - 162 R HA 4.536 - 162 R CB 27.660 - 163 V N 118.580 - 163 V HN 6.891 - 163 V CA 64.744 - 163 V HA 5.225 - 163 V CB 36.089 - 164 V N 124.121 - 164 V HN 7.663 - 164 V CA 67.408 - 164 V HA 3.416 - 164 V CB 30.631 - 165 I N 120.888 - 165 I HN 7.928 - 165 I CA 66.323 - 165 I HA 3.115 - 165 I CB 40.841 - 166 S N 116.279 - 166 S HN 7.882 - 166 S CA 61.375 - 166 S HA 4.796 - 166 S CB 65.479 - 167 L N 122.536 - 167 L HN 9.272 - 167 L CA 57.994 - 167 L HA 4.869 - 167 L CB 41.845 - 168 Q N 116.283 - 168 Q HN 7.806 - 168 Q CA 59.284 - 168 Q HA 3.892 - 168 Q CB 26.838 - 169 L N 123.349 - 169 L HN 8.155 - 169 L CA 58.390 - 169 L HA 4.154 - 169 L CB 41.708 - 169 L CG 27.333 - 170 T N 108.283 - 170 T HN 8.442 - 170 T CA 63.859 - 170 T HA 4.342 - 170 T CB 69.887 - 171 A N 123.275 - 171 A HN 7.361 - 171 A CA 53.712 - 171 A HA 4.551 - 171 A CB 18.644 - 172 E N 116.396 - 172 E HN 7.376 - 172 E CA 57.149 - 172 E HA 4.524 - 172 E CB 32.150 - 173 K N 119.388 - 173 K HN 8.310 - 173 K CA 53.360 - 173 K CB 35.767 - 174 R N 124.971 - 174 R HN 8.748 - 174 R CA 55.935 - 174 R HA 4.002 - 174 R CB 28.044 - 175 V N 110.644 - 175 V HN 8.016 - 175 V CA 57.397 - 175 V HA 5.088 - 175 V CB 36.059 - 176 A N 120.177 - 176 A HN 8.675 - 176 A CA 50.582 - 176 A HA 5.046 - 176 A CB 23.997 - 177 T N 112.628 - 177 T HN 8.512 - 177 T CA 57.562 - 177 T HA 4.339 - 177 T CB 68.014 - 178 P CA 62.333 - 178 P HA 3.903 - 178 P CB 33.952 - 179 V N 122.855 - 179 V HN 8.003 - 179 V CA 61.596 - 179 V HA 3.577 - 179 V CB 31.640 - 180 D N 120.992 - 180 D HN 9.250 - 180 D CA 57.020 - 180 D HA 4.083 - 180 D CB 39.728 - 181 W N 121.325 - 181 W HN 7.138 - 181 W CA 59.694 - 181 W HA 4.722 - 181 W CB 30.111 - 182 K N 126.321 - 182 K HN 7.301 - 182 K CA 53.350 - 182 K HA 3.982 - 182 K CB 33.336 - 183 D N 118.082 - 183 D HN 7.306 - 183 D CA 55.709 - 183 D HA 3.611 - 183 D CB 40.515 - 184 G N 119.457 - 184 G HN 8.969 - 184 G CA 45.024 - 184 G HA2 4.299 - 184 G HA3 3.542 - 185 D N 125.173 - 185 D HN 8.491 - 185 D CA 54.172 - 185 D HA 4.732 - 185 D CB 41.862 - 186 S N 114.284 - 186 S HN 8.434 - 186 S CA 60.722 - 186 S HA 4.465 - 186 S CB 63.857 - 187 V N 113.151 - 187 V HN 8.981 - 187 V CA 58.494 - 187 V HA 4.653 - 187 V CB 33.707 - 188 M N 113.124 - 188 M HN 8.250 - 188 M CA 52.440 - 188 M HA 4.453 - 188 M CB 31.294 - 189 V N 123.328 - 189 V HN 7.908 - 189 V CA 62.589 - 189 V HA 4.115 - 189 V CB 32.566 - 190 L N 127.477 - 190 L HN 6.982 - 190 L CA 54.528 - 190 L HA 4.289 - 190 L CB 39.139 - 191 P CA 68.132 - 193 I N 122.729 - 193 I HN 8.194 - 193 I CA 59.978 - 193 I HA 3.893 - 193 I CB 41.022 - 194 P CA 66.303 - 194 P HA 4.408 - 194 P CB 30.915 - 194 P CG 28.113 - 196 E N 117.284 - 196 E HN 9.310 - 196 E CA 59.524 - 196 E HA 4.011 - 196 E CB 28.624 - 197 E N 119.767 - 197 E HN 6.971 - 197 E CA 58.259 - 197 E HA 4.130 - 197 E CB 29.827 - 197 E CG 35.906 - 198 A N 123.002 - 198 A HN 8.560 - 198 A CA 55.412 - 198 A HA 3.950 - 198 A CB 17.459 - 199 K N 114.899 - 199 K HN 7.639 - 199 K CA 59.043 - 199 K HA 4.023 - 199 K CB 32.249 - 200 K N 117.346 - 200 K HN 6.934 - 200 K CA 57.790 - 200 K HA 4.040 - 200 K CB 32.578 - 201 L N 119.346 - 201 L HN 7.830 - 201 L CA 56.480 - 201 L HA 3.703 - 201 L CB 42.567 - 201 L CG 26.813 - 202 F N 115.669 - 202 F HN 7.413 - 202 F CA 54.607 - 202 F HA 5.422 - 202 F CB 37.661 - 203 P CA 64.373 - 203 P CB 31.586 - 204 K N 118.498 - 204 K HN 8.986 - 204 K CA 58.833 - 204 K HA 4.229 - 204 K CB 31.737 - 205 G N 108.357 - 205 G HN 7.841 - 205 G CA 44.306 - 205 G HA2 4.439 - 205 G HA3 3.581 - 206 V N 123.095 - 206 V HN 7.986 - 206 V CA 61.230 - 206 V HA 4.575 - 206 V CB 34.002 - 207 F N 130.587 - 207 F HN 9.332 - 207 F CA 56.195 - 207 F HA 4.523 - 207 F CB 40.636 - 208 T N 123.168 - 208 T HN 8.535 - 208 T CA 62.169 - 208 T HA 4.439 - 208 T CB 69.686 - 209 K N 129.388 - 209 K HN 8.468 - 209 K CA 54.503 - 209 K HA 4.521 - 209 K CB 32.985 - 211 L N 125.520 - 211 L HN 9.073 - 211 L CA 52.861 - 211 L HA 5.800 - 211 L CB 44.215 - 211 L CG 28.331 - 212 P CA 65.949 - 212 P HA 4.524 - 212 P CB 31.296 - 212 P CG 26.531 - 213 S N 112.821 - 213 S HN 9.534 - 213 S CA 60.817 - 213 S HA 4.424 - 213 S CB 62.844 - 214 G N 111.347 - 214 G HN 8.444 - 214 G CA 45.756 - 214 G HA2 3.944 - 214 G HA3 3.944 - 215 K N 120.191 - 215 K HN 7.660 - 215 K CA 56.042 - 215 K HA 4.309 - 215 K CB 34.129 - 216 K CA 55.648 - 216 K CB 30.126 - 217 Y N 111.483 - 217 Y HN 6.343 - 217 Y CA 56.126 - 217 Y HA 4.726 - 217 Y CB 39.283 - 218 L HN 9.138 - 218 L CA 53.749 - 218 L HA 4.324 - 218 L CB 37.687 - 218 L CG 28.062 - 219 R N 122.779 - 219 R HN 6.644 - 219 R CA 54.451 - 219 R HA 4.715 - 219 R CB 33.343 - 220 Y N 122.828 - 220 Y HN 9.154 - 220 Y CA 56.022 - 220 Y HA 5.363 - 220 Y CB 42.437 - 221 T N 117.703 - 221 T HN 9.100 - 221 T CA 58.279 - 221 T HA 5.299 - 221 T CB 72.719 - 222 P CA 62.573 - 222 P CB 31.758 - 223 Q N 124.740 - 223 Q HN 8.727 - 223 Q CA 55.949 - 223 Q HA 4.126 - 223 Q CB 28.052 - 223 Q CG 36.336 - -S2 -2 0.537235775355 P -3 0.554272489999 G -4 0.61276877211 G -5 0.702157362352 L -6 0.788252481306 L -7 0.818180426455 L -8 0.801431741428 G -9 0.77794107911 D -10 0.74102623978 V -11 0.759954031518 A -12 0.791313565928 P -13 0.843548830716 N -14 0.853030817295 F -15 0.838830948598 E -16 0.829553249943 A -17 0.818490703909 N -18 0.841298362027 T -19 0.852161291331 T -20 0.861960510844 V -21 0.849445121809 G -22 0.861729511153 R -23 0.883686199732 I -24 0.904584948549 R -25 0.907544945767 F -26 0.899222256335 H -27 0.8959774221 D -28 0.87904001673 F -29 0.863329056728 L -30 0.803961939232 G -31 0.780356479407 D -32 0.760528888477 S -33 0.795494326371 W -34 0.827007678633 G -35 0.873298992864 I -36 0.900171315529 L -37 0.896566224639 F -38 0.853411352126 S -39 0.82129245187 H -40 0.791851162267 P -41 0.806323243092 R -42 0.826916355424 D -43 0.86104668192 F -44 0.86885449526 T -45 0.873827826182 P -46 0.890819740767 V -47 0.916773066761 C -48 0.920811017526 T -49 0.900683306378 T -50 0.871389885759 E -51 0.846757655025 L -52 0.82114209312 G -53 0.816379192819 R -54 0.815918525613 A -55 0.811338192221 A -56 0.816835965504 K -57 0.84318030862 L -58 0.900335397783 A -60 0.920200965819 E -61 0.846084020664 F -62 0.806240206739 A -63 0.776858866064 K -64 0.806892931751 R -65 0.824829966186 N -66 0.853529942319 V -67 0.859914022894 K -68 0.8628976335 L -69 0.842480399092 I -70 0.831860321597 A -71 0.81670762404 L -72 0.829767953163 S -73 0.843183452638 I -74 0.871038854052 D -75 0.889448388273 S -76 0.909336556656 V -77 0.90813460475 E -78 0.89098815692 D -79 0.861434229078 H -80 0.84593719131 L -81 0.831541227202 A -82 0.827058586977 W -83 0.833692795867 S -84 0.860037375662 K -85 0.889085077886 D -86 0.899184931169 I -87 0.893707581431 N -88 0.872185234212 A -89 0.837846053782 Y -90 0.765032506742 N -95 0.749409070068 T -96 0.687982384189 E -97 0.661274558341 K -98 0.695908705542 L -99 0.767927585245 P -100 0.842811766543 F -101 0.848521181138 P -102 0.844342228132 I -103 0.846202213539 I -104 0.864303276491 D -105 0.864580031685 D -106 0.842824820816 R -107 0.841198747509 N -108 0.863153656841 R -109 0.893907706458 E -110 0.897670595312 L -111 0.888809777057 A -112 0.873529090968 I -113 0.859776227447 L -114 0.836124354319 L -115 0.819427556385 G -116 0.805730431417 M -117 0.81357613642 L -118 0.827495364613 D -128 0.797078745719 P -129 0.855559688297 V -130 0.858183901668 T -131 0.861668085665 A -132 0.837952339618 R -133 0.840230638664 V -134 0.841739464359 V -135 0.86408982725 F -136 0.850169094204 V -137 0.827135505292 F -138 0.799161842028 G -139 0.810036959362 P -140 0.809005751412 D -141 0.79983723136 K -142 0.781053455085 K -143 0.792108630082 L -144 0.814527045171 K -145 0.826923924576 L -146 0.818733051913 S -147 0.830212189612 I -148 0.84341076417 L -149 0.869126858652 Y -150 0.870254164132 P -151 0.882582766284 A -152 0.860337304567 T -153 0.816549700606 T -154 0.758068000181 G -155 0.777453097667 R -156 0.834714969563 N -157 0.921975068846 F -158 0.928080191916 D -159 0.899691174785 E -160 0.853143995112 I -161 0.849777695843 L -162 0.868309140828 R -163 0.91708645142 V -164 0.92949246703 V -165 0.931710467361 I -166 0.916300578837 S -167 0.901242957205 L -168 0.879661117745 Q -169 0.845688382096 L -170 0.810004284913 T -171 0.80301983338 A -172 0.812549807847 E -173 0.856827528707 K -174 0.886802485778 R -175 0.92279493979 V -176 0.910940917803 A -177 0.876900127206 T -178 0.860697491223 P -179 0.855143327277 V -180 0.87354953762 D -181 0.876812528958 W -182 0.888544173645 K -183 0.890998123471 D -184 0.871150869708 G -185 0.862062758906 D -186 0.862345812198 S -187 0.878862557639 V -188 0.851307675743 M -189 0.828295471905 V -190 0.825614482644 L -191 0.847554443639 P -193 0.824740118869 I -194 0.828143552325 P -196 0.873522197928 E -197 0.871542163054 E -198 0.867206902464 A -199 0.859507849842 K -200 0.862194102486 K -201 0.864573522767 L -202 0.865328422895 F -203 0.845071320837 P -204 0.831979022223 K -205 0.823897135812 G -206 0.824154726739 V -207 0.819491231055 F -208 0.824513271485 T -209 0.851438969658 K -211 0.886753738104 L -212 0.83071975738 P -213 0.741338392094 S -214 0.664388714244 G -215 0.679955699722 K -216 0.74807129903 K -217 0.849222119011 Y -218 0.878062487894 L -219 0.892375577727 R -220 0.89730933722 Y -221 0.893632650087 T -222 0.873668964575 P -223 0.86216420475 Q - -pH -7.40 diff --git a/train_model/shifts/6150.tab b/train_model/shifts/6150.tab deleted file mode 100644 index a216e6c..0000000 --- a/train_model/shifts/6150.tab +++ /dev/null @@ -1,969 +0,0 @@ - -DATA SEQUENCE MSSFLGKWKL SESHNFDAVM SKLGVSWATR QIGNTVTPTV TFTMDGDKMT -DATA SEQUENCE MLTESTFKNL SVTFKFGEEF DEKTSDGRNV KSVVEKNSES KLTQTQVDPK -DATA SEQUENCE NTTVIVREVD GDTMKTTVTV GDVTAIRNYK RLS - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M CA 54.623 - 1 M HA 5.008 - 1 M CB 33.816 - 1 M C 175.247 - 2 S N 116.883 - 2 S HN 8.388 - 2 S CA 56.765 - 2 S HA 4.713 - 2 S CB 65.888 - 2 S C 174.463 - 3 S N 126.993 - 3 S HN 9.804 - 3 S CA 59.830 - 3 S HA 5.130 - 3 S CB 63.950 - 3 S C 174.963 - 4 F N 119.721 - 4 F HN 7.672 - 4 F CA 59.303 - 4 F HA 4.146 - 4 F CB 38.583 - 4 F C 175.865 - 5 L N 117.203 - 5 L HN 7.659 - 5 L CA 55.794 - 5 L HA 4.261 - 5 L CB 40.215 - 5 L CG 24.762 - 5 L C 177.235 - 6 G N 111.670 - 6 G HN 8.582 - 6 G CA 43.320 - 6 G HA3 4.453 - 6 G HA2 3.779 - 6 G C 170.596 - 7 K N 120.504 - 7 K HN 8.193 - 7 K CA 55.015 - 7 K HA 5.160 - 7 K CB 35.842 - 7 K CG 24.197 - 7 K C 174.962 - 8 W N 125.399 - 8 W HN 9.301 - 8 W CA 55.401 - 8 W HA 5.138 - 8 W CB 31.843 - 8 W C 175.266 - 9 K N 123.798 - 9 K HN 9.584 - 9 K CA 54.227 - 9 K HA 5.269 - 9 K CB 37.060 - 9 K CG 23.516 - 9 K C 176.226 - 10 L N 130.613 - 10 L HN 8.160 - 10 L CA 56.225 - 10 L HA 4.192 - 10 L CB 41.770 - 10 L C 175.264 - 11 S N 122.844 - 11 S HN 9.705 - 11 S CA 57.744 - 11 S HA 4.609 - 11 S CB 64.539 - 11 S C 174.811 - 12 E N 120.537 - 12 E HN 7.561 - 12 E CA 55.412 - 12 E HA 4.470 - 12 E CB 33.077 - 12 E CG 38.370 - 12 E C 173.759 - 13 S N 117.525 - 13 S HN 8.414 - 13 S CA 55.794 - 13 S HA 5.234 - 13 S CB 65.008 - 13 S C 173.376 - 14 H N 124.229 - 14 H HN 9.275 - 14 H CA 54.625 - 14 H HA 5.092 - 14 H CB 32.518 - 14 H C 175.013 - 15 N N 123.032 - 15 N HN 10.068 - 15 N CA 53.225 - 15 N HA 4.691 - 15 N CB 39.807 - 15 N C 175.714 - 16 F N 120.288 - 16 F HN 8.804 - 16 F CA 60.078 - 16 F HA 4.219 - 16 F CB 39.782 - 16 F C 177.524 - 17 D N 118.905 - 17 D HN 8.792 - 17 D CA 57.959 - 17 D HA 4.817 - 17 D CB 41.642 - 17 D C 178.126 - 18 A N 120.395 - 18 A HN 7.464 - 18 A CA 54.235 - 18 A HA 3.981 - 18 A CB 17.587 - 18 A C 171.652 - 19 V N 120.079 - 19 V HN 6.928 - 19 V CA 65.930 - 19 V HA 3.311 - 19 V CB 31.667 - 19 V C 176.769 - 20 M N 116.993 - 20 M HN 7.619 - 20 M CA 58.525 - 20 M HA 3.691 - 20 M CB 33.067 - 20 M C 178.435 - 21 S N 114.010 - 21 S HN 8.427 - 21 S CA 61.247 - 21 S HA 3.913 - 21 S CB 62.018 - 21 S C 178.578 - 22 K N 124.441 - 22 K HN 7.721 - 22 K CA 57.549 - 22 K HA 3.981 - 22 K CB 32.096 - 22 K CG 28.237 - 22 K C 177.826 - 23 L N 115.818 - 23 L HN 7.504 - 23 L CA 54.542 - 23 L HA 4.018 - 23 L CB 44.061 - 23 L CG 25.037 - 23 L C 177.376 - 24 G N 107.739 - 24 G HN 7.773 - 24 G CA 45.265 - 24 G HA3 4.014 - 24 G HA2 3.720 - 24 G C 174.513 - 25 V N 120.715 - 25 V HN 7.600 - 25 V CA 62.036 - 25 V HA 3.706 - 25 V CB 32.091 - 25 V C 176.316 - 26 S N 124.226 - 26 S HN 8.890 - 26 S CA 57.739 - 26 S HA 4.912 - 26 S CB 64.592 - 26 S C 174.664 - 27 W N 124.020 - 27 W HN 9.040 - 27 W CA 60.862 - 27 W HA 4.898 - 27 W C 178.424 - 28 A N 119.864 - 28 A HN 8.856 - 28 A CA 55.011 - 28 A HA 4.783 - 28 A CB 19.226 - 28 A C 170.597 - 29 T N 115.501 - 29 T HN 7.685 - 29 T CA 64.604 - 29 T HA 4.130 - 29 T CB 68.424 - 29 T C 176.083 - 30 R N 124.779 - 30 R HN 8.782 - 30 R CA 58.701 - 30 R HA 5.138 - 30 R CB 29.338 - 30 R CG 24.485 - 30 R C 177.477 - 31 Q N 117.204 - 31 Q HN 7.775 - 31 Q CA 57.149 - 31 Q HA 3.665 - 31 Q CB 27.625 - 31 Q CG 32.178 - 31 Q C 178.428 - 32 I N 119.438 - 32 I HN 7.150 - 32 I CA 62.808 - 32 I HA 3.627 - 32 I CB 37.625 - 32 I C 178.411 - 33 G N 108.922 - 33 G HN 8.361 - 33 G CA 46.324 - 33 G HA3 3.768 - 33 G HA2 4.003 - 33 G C 175.114 - 34 N N 117.419 - 34 N HN 8.166 - 34 N CA 53.650 - 34 N HA 4.728 - 34 N CB 39.784 - 34 N C 175.954 - 35 T N 111.350 - 35 T HN 7.801 - 35 T CA 62.380 - 35 T HA 4.887 - 35 T CB 70.565 - 35 T C 174.909 - 36 V N 119.330 - 36 V HN 7.658 - 36 V CA 61.250 - 36 V HA 4.236 - 36 V CB 33.378 - 36 V C 175.864 - 37 T N 113.054 - 37 T HN 8.617 - 37 T CA 60.085 - 37 T HA 5.582 - 37 T CB 71.125 - 38 P CA 61.645 - 38 P HA 4.082 - 38 P CB 35.721 - 38 P CG 33.030 - 38 P C 174.063 - 39 T N 121.778 - 39 T HN 8.506 - 39 T CA 60.862 - 39 T HA 5.458 - 39 T CB 71.033 - 39 T C 174.362 - 40 V N 126.039 - 40 V HN 9.668 - 40 V CA 59.693 - 40 V HA 5.199 - 40 V CB 34.825 - 40 V C 174.814 - 41 T N 123.913 - 41 T HN 9.325 - 41 T CA 60.857 - 41 T HA 5.616 - 41 T CB 70.996 - 41 T C 174.482 - 42 F N 126.442 - 42 F HN 9.458 - 42 F CA 56.425 - 42 F HA 5.651 - 42 F CB 41.701 - 42 F C 176.019 - 43 T N 115.501 - 43 T HN 8.909 - 43 T CA 60.025 - 43 T HA 4.613 - 43 T CB 71.725 - 43 T C 172.254 - 44 M N 120.502 - 44 M HN 8.674 - 44 M CA 53.845 - 44 M HA 5.095 - 44 M CB 36.360 - 44 M CG 32.649 - 44 M C 174.961 - 45 D N 124.865 - 45 D HN 8.515 - 45 D CA 52.408 - 45 D HA 4.644 - 45 D CB 41.356 - 45 D C 176.466 - 46 G N 116.247 - 46 G HN 8.961 - 46 G CA 47.125 - 46 G HA3 3.939 - 46 G HA2 3.691 - 46 G C 174.359 - 47 D N 126.036 - 47 D HN 8.583 - 47 D CA 53.066 - 47 D HA 4.504 - 47 D CB 40.724 - 47 D C 173.963 - 48 K N 118.161 - 48 K HN 7.670 - 48 K CA 54.625 - 48 K HA 4.361 - 48 K CB 34.233 - 48 K CG 24.134 - 48 K C 175.326 - 49 M N 127.736 - 49 M HN 8.621 - 49 M CA 53.458 - 49 M HA 4.774 - 49 M CB 34.348 - 49 M CG 28.238 - 49 M C 177.974 - 50 T N 120.822 - 50 T HN 8.753 - 50 T CA 60.862 - 50 T HA 4.991 - 50 T CB 70.996 - 50 T C 172.705 - 51 M N 126.998 - 51 M HN 8.962 - 51 M CA 53.461 - 51 M HA 4.942 - 51 M CB 35.943 - 51 M CG 29.957 - 51 M C 174.129 - 52 L N 131.679 - 52 L HN 9.041 - 52 L CA 53.225 - 52 L HA 5.130 - 52 L CB 44.916 - 52 L CG 25.080 - 52 L C 175.568 - 53 T N 125.294 - 53 T HN 9.396 - 53 T CA 61.642 - 53 T HA 4.986 - 53 T CB 70.136 - 53 T C 173.407 - 54 E N 127.099 - 54 E HN 9.208 - 54 E CA 61.097 - 54 E HA 4.817 - 54 E CB 33.434 - 54 E CG 38.117 - 54 E C 176.169 - 55 S N 120.821 - 55 S HN 8.818 - 55 S CA 58.066 - 55 S HA 4.600 - 55 S CB 61.525 - 55 S C 179.270 - 56 T N 119.653 - 56 T HN 6.779 - 56 T CA 63.252 - 56 T HA 3.492 - 56 T CB 67.998 - 56 T C 174.963 - 57 F N 119.019 - 57 F HN 8.077 - 57 F CA 57.604 - 57 F HA 4.678 - 57 F CB 40.432 - 57 F C 175.048 - 58 K N 117.526 - 58 K HN 7.221 - 58 K CA 55.322 - 58 K HA 4.320 - 58 K CB 35.589 - 58 K CG 24.180 - 58 K C 174.212 - 59 N N 123.089 - 59 N HN 8.600 - 59 N CA 51.516 - 59 N HA 5.407 - 59 N CB 40.007 - 59 N C 174.550 - 60 L N 123.589 - 60 L HN 8.877 - 60 L CA 53.845 - 60 L HA 5.025 - 60 L CB 45.610 - 60 L CG 28.624 - 60 L C 175.293 - 61 S N 117.312 - 61 S HN 8.587 - 61 S CA 56.416 - 61 S HA 5.244 - 61 S CB 64.217 - 61 S C 173.909 - 62 V N 122.312 - 62 V HN 8.400 - 62 V CA 60.082 - 62 V HA 4.644 - 62 V CB 35.942 - 62 V C 173.007 - 63 T N 121.248 - 63 T HN 8.231 - 63 T CA 60.475 - 63 T HA 5.234 - 63 T CB 71.846 - 63 T C 172.932 - 64 F N 123.058 - 64 F HN 8.465 - 64 F CA 54.625 - 64 F HA 4.538 - 64 F CB 41.284 - 64 F C 172.592 - 65 K N 118.061 - 65 K HN 8.630 - 65 K CA 53.475 - 65 K HA 4.574 - 65 K CB 34.364 - 65 K CG 24.426 - 65 K C 178.275 - 66 F N 123.909 - 66 F HN 8.700 - 66 F CA 59.235 - 66 F HA 4.887 - 66 F CB 37.919 - 66 F C 178.432 - 67 G N 109.970 - 67 G HN 9.331 - 67 G CA 45.886 - 67 G HA3 4.356 - 67 G HA2 3.637 - 67 G C 173.152 - 68 E N 120.290 - 68 E HN 7.629 - 68 E CA 54.620 - 68 E HA 4.718 - 68 E CB 32.077 - 68 E CG 40.766 - 68 E C 176.017 - 69 E N 130.183 - 69 E HN 9.027 - 69 E CA 56.184 - 69 E HA 4.956 - 69 E CB 30.848 - 69 E CG 36.918 - 69 E C 175.717 - 70 F N 123.164 - 70 F HN 9.456 - 70 F CA 54.625 - 70 F HA 5.095 - 70 F CB 41.919 - 70 F C 172.853 - 71 D N 120.077 - 71 D HN 8.506 - 71 D CA 53.464 - 71 D HA 5.110 - 71 D CB 42.354 - 71 D C 175.417 - 72 E N 122.417 - 72 E HN 8.595 - 72 E CA 54.625 - 72 E HA 4.609 - 72 E CB 32.946 - 72 E C 173.456 - 73 K N 125.470 - 73 K HN 8.130 - 73 K CA 53.595 - 73 K HA 5.373 - 73 K CB 33.803 - 73 K CG 24.365 - 73 K C 177.294 - 74 T N 115.501 - 74 T HN 9.026 - 74 T CA 60.477 - 74 T HA 4.448 - 74 T CB 70.429 - 74 T C 178.114 - 75 S N 113.437 - 75 S HN 8.517 - 75 S CA 61.255 - 75 S HA 3.914 - 75 S C 174.814 - 76 D N 113.904 - 76 D HN 8.114 - 76 D CA 53.059 - 76 D HA 4.470 - 76 D CB 41.010 - 76 D C 175.112 - 77 G N 107.413 - 77 G HN 7.748 - 77 G CA 44.884 - 77 G HA3 4.391 - 77 G HA2 3.593 - 77 G C 174.831 - 78 R N 119.721 - 78 R HN 7.327 - 78 R CA 55.488 - 78 R HA 4.201 - 78 R CB 31.427 - 78 R CG 27.142 - 78 R C 175.566 - 79 N N 120.291 - 79 N HN 8.480 - 79 N CA 53.066 - 79 N HA 5.178 - 79 N CB 39.357 - 79 N C 175.160 - 80 V N 116.883 - 80 V HN 9.069 - 80 V CA 58.133 - 80 V HA 4.852 - 80 V CB 35.503 - 80 V C 174.965 - 81 K N 121.461 - 81 K HN 8.270 - 81 K CA 53.647 - 81 K HA 4.817 - 81 K CB 34.032 - 81 K CG 24.223 - 81 K C 176.921 - 82 S N 124.759 - 82 S HN 9.091 - 82 S CA 56.184 - 82 S HA 5.720 - 82 S CB 68.002 - 82 S C 171.951 - 83 V N 117.310 - 83 V HN 7.840 - 83 V CA 61.252 - 83 V HA 4.053 - 83 V CB 35.452 - 83 V C 174.510 - 84 V N 129.223 - 84 V HN 9.985 - 84 V CA 61.005 - 84 V HA 4.693 - 84 V CB 32.363 - 84 V C 174.813 - 85 E N 127.318 - 85 E HN 9.403 - 85 E CA 53.461 - 85 E HA 4.644 - 85 E CB 32.370 - 85 E C 174.583 - 86 K N 125.077 - 86 K HN 8.715 - 86 K CA 54.622 - 86 K HA 4.192 - 86 K CB 31.820 - 86 K CG 24.280 - 86 K C 175.715 - 87 N N 127.313 - 87 N HN 8.502 - 87 N CA 55.805 - 87 N HA 4.437 - 87 N CB 40.048 - 87 N C 175.115 - 88 S N 113.060 - 88 S HN 8.722 - 88 S CA 56.368 - 88 S HA 4.498 - 88 S CB 64.583 - 88 S C 173.520 - 89 E N 115.332 - 89 E HN 8.811 - 89 E CA 58.129 - 89 E HA 4.847 - 89 E CB 29.538 - 89 E CG 35.617 - 89 E C 176.239 - 90 S N 109.755 - 90 S HN 8.364 - 90 S CA 56.574 - 90 S HA 4.580 - 90 S CB 65.179 - 90 S C 172.855 - 91 K N 124.548 - 91 K HN 7.370 - 91 K CA 55.794 - 91 K HA 5.579 - 91 K CB 36.334 - 91 K CG 24.133 - 91 K C 173.459 - 92 L N 124.442 - 92 L HN 8.780 - 92 L CA 52.676 - 92 L HA 5.130 - 92 L CB 47.051 - 92 L C 177.674 - 93 T N 120.607 - 93 T HN 9.039 - 93 T CA 62.811 - 93 T HA 4.841 - 93 T CB 70.993 - 93 T C 172.403 - 94 Q N 130.611 - 94 Q HN 9.717 - 94 Q CA 52.278 - 94 Q HA 5.582 - 94 Q CB 34.965 - 94 Q C 174.267 - 95 T N 132.102 - 95 T HN 9.098 - 95 T CA 61.225 - 95 T HA 5.015 - 95 T CB 70.625 - 95 T C 174.212 - 96 Q N 122.737 - 96 Q HN 9.375 - 96 Q CA 53.456 - 96 Q HA 4.956 - 96 Q CB 31.659 - 96 Q CG 35.506 - 96 Q C 175.866 - 97 V N 127.959 - 97 V HN 9.561 - 97 V CA 62.594 - 97 V HA 4.400 - 97 V CB 33.856 - 97 V C 175.411 - 98 D N 132.577 - 98 D HN 8.804 - 98 D CA 51.335 - 98 D HA 5.095 - 98 D CB 42.203 - 99 P CA 65.150 - 99 P HA 4.262 - 99 P CB 32.792 - 99 P CG 27.582 - 99 P C 176.770 - 100 K N 115.391 - 100 K HN 9.128 - 100 K CA 56.184 - 100 K HA 4.366 - 100 K CB 34.913 - 100 K CG 24.678 - 100 K C 176.319 - 101 N N 118.907 - 101 N HN 8.869 - 101 N CA 52.671 - 101 N HA 4.956 - 101 N CB 44.907 - 101 N C 173.919 - 102 T N 117.841 - 102 T HN 8.620 - 102 T CA 62.028 - 102 T HA 4.981 - 102 T CB 71.292 - 102 T C 173.608 - 103 T N 124.545 - 103 T HN 9.169 - 103 T CA 60.867 - 103 T HA 4.921 - 103 T CB 69.936 - 103 T C 174.501 - 104 V N 123.589 - 104 V HN 9.417 - 104 V CA 61.252 - 104 V HA 5.458 - 104 V CB 33.440 - 104 V C 174.019 - 105 I N 130.713 - 105 I HN 9.933 - 105 I CA 59.698 - 105 I HA 5.373 - 105 I CB 40.725 - 105 I C 176.464 - 106 V N 132.314 - 106 V HN 9.169 - 106 V CA 61.410 - 106 V HA 4.708 - 106 V CB 32.829 - 106 V C 175.264 - 107 R N 125.187 - 107 R HN 8.892 - 107 R CA 53.843 - 107 R HA 5.032 - 107 R CB 33.372 - 107 R CG 27.394 - 107 R C 174.061 - 108 E N 122.206 - 108 E HN 8.909 - 108 E CA 53.845 - 108 E HA 5.378 - 108 E CB 34.065 - 108 E CG 36.167 - 108 E C 175.115 - 109 V N 125.186 - 109 V HN 8.659 - 109 V CA 61.011 - 109 V HA 4.227 - 109 V CB 34.062 - 109 V C 174.832 - 110 D N 128.271 - 110 D HN 8.726 - 110 D CA 52.668 - 110 D HA 4.678 - 110 D CB 41.517 - 110 D C 176.469 - 111 G N 115.716 - 111 G HN 8.902 - 111 G CA 47.604 - 111 G HA3 3.709 - 111 G HA2 4.754 - 111 G C 174.210 - 112 D N 127.741 - 112 D HN 8.843 - 112 D CA 53.846 - 112 D HA 4.823 - 112 D CB 40.776 - 112 D C 175.117 - 113 T N 116.031 - 113 T HN 8.169 - 113 T CA 61.331 - 113 T HA 5.443 - 113 T CB 71.525 - 113 T C 171.899 - 114 M N 126.891 - 114 M HN 9.079 - 114 M CA 53.466 - 114 M HA 4.618 - 114 M CB 34.352 - 114 M CG 28.576 - 114 M C 174.510 - 115 K N 130.501 - 115 K HN 9.077 - 115 K CA 55.016 - 115 K HA 4.956 - 115 K CB 33.642 - 115 K CG 24.268 - 115 K C 171.238 - 116 T N 116.736 - 116 T HN 7.691 - 116 T CA 65.194 - 116 T HA 4.028 - 116 T CB 68.168 - 116 T C 176.469 - 117 T N 124.229 - 117 T HN 8.505 - 117 T CA 58.523 - 117 T HA 4.868 - 117 T CB 70.569 - 117 T C 173.815 - 118 V N 125.612 - 118 V HN 9.141 - 118 V CA 61.078 - 118 V HA 4.713 - 118 V CB 34.434 - 118 V C 174.844 - 119 T N 123.378 - 119 T HN 9.241 - 119 T CA 61.252 - 119 T HA 5.393 - 119 T CB 71.843 - 119 T C 173.868 - 120 V N 127.930 - 120 V HN 8.998 - 120 V CA 60.092 - 120 V HA 4.435 - 120 V CB 33.230 - 120 V C 175.865 - 121 G N 116.784 - 121 G HN 9.194 - 121 G CA 47.219 - 121 G HA3 3.962 - 121 G HA2 3.635 - 121 G C 174.361 - 122 D N 126.143 - 122 D HN 8.642 - 122 D CA 53.066 - 122 D HA 4.470 - 122 D CB 40.644 - 122 D C 175.566 - 123 V N 122.784 - 123 V HN 8.204 - 123 V CA 61.645 - 123 V HA 4.180 - 123 V CB 33.373 - 123 V C 174.060 - 124 T N 121.991 - 124 T HN 8.531 - 124 T CA 60.862 - 124 T HA 4.716 - 124 T CB 72.475 - 124 T C 173.909 - 125 A N 129.761 - 125 A HN 9.710 - 125 A CA 49.949 - 125 A HA 5.130 - 125 A CB 22.532 - 125 A C 175.485 - 126 I N 121.248 - 126 I HN 8.569 - 126 I CA 59.303 - 126 I HA 4.841 - 126 I CB 41.508 - 126 I C 176.017 - 127 R N 125.929 - 127 R HN 8.726 - 127 R CA 53.459 - 127 R HA 4.913 - 127 R CB 31.210 - 127 R CG 27.677 - 127 R C 174.813 - 128 N N 123.483 - 128 N HN 9.001 - 128 N CA 51.201 - 128 N HA 5.913 - 128 N CB 40.083 - 128 N C 174.361 - 129 Y N 120.290 - 129 Y HN 9.638 - 129 Y CA 56.181 - 129 Y HA 5.301 - 129 Y CB 43.406 - 129 Y C 175.264 - 130 K N 121.464 - 130 K HN 9.279 - 130 K CA 53.452 - 130 K HA 5.399 - 130 K CB 35.930 - 130 K CG 24.173 - 130 K C 176.317 - 131 R N 125.930 - 131 R HN 8.491 - 131 R CA 56.964 - 131 R HA 4.801 - 131 R CB 30.798 - 131 R C 176.770 - 132 L N 129.229 - 132 L HN 9.050 - 132 L CA 54.241 - 132 L HA 4.400 - 132 L CB 43.052 - 132 L CG 25.348 - 132 L C 176.545 - 133 S N 121.883 - 133 S HN 7.866 - 133 S CA 59.304 - 133 S HA 4.066 - 133 S CB 64.215 - -S2 -1 0.790403028606 M -2 0.801855254219 S -3 0.82643254622 S -4 0.82736417905 F -5 0.836951331698 L -6 0.853713467445 G -7 0.874870690166 K -8 0.881249219346 W -9 0.872046779522 K -10 0.839012655896 L -11 0.826940194952 S -12 0.825622706125 E -13 0.836083733324 S -14 0.821939796643 H -15 0.824188413845 N -16 0.848323265342 F -17 0.890066584954 D -18 0.911307313429 A -19 0.915264060196 V -20 0.908676303484 M -21 0.888322873318 S -22 0.819313595205 K -23 0.748107584245 L -24 0.689002643342 G -25 0.712140433973 V -26 0.778550536559 S -27 0.869470503809 W -28 0.905493665 A -29 0.89518801196 T -30 0.88747708013 R -31 0.862901741208 Q -32 0.813899060276 I -33 0.724194378082 G -34 0.657564274213 N -35 0.671042448103 T -36 0.742841325794 V -37 0.846692522811 T -38 0.890863447226 P -39 0.91131536401 T -40 0.918020242304 V -41 0.910582302308 T -42 0.898419125775 F -43 0.873193856188 T -44 0.84567583066 M -45 0.809183356004 D -46 0.799458615007 G -47 0.804448483868 D -48 0.834707915245 K -49 0.858499568083 M -50 0.884014648986 T -51 0.898041839797 M -52 0.90615137747 L -53 0.901836940355 T -54 0.897763401738 E -55 0.875714461946 S -56 0.857631492207 T -57 0.832747135876 F -58 0.841762964207 K -59 0.85282002854 N -60 0.877717735052 L -61 0.884273378814 S -62 0.891209987058 V -63 0.891073188079 T -64 0.884316896288 F -65 0.868858935952 K -66 0.834878593491 F -67 0.805385793721 G -68 0.809977832152 E -69 0.832908010218 E -70 0.862635444004 F -71 0.860035493995 D -72 0.864267780593 E -73 0.86577386672 K -74 0.856475831518 T -75 0.832829156046 S -76 0.792448997107 D -77 0.742481378185 G -78 0.749038039819 R -79 0.782555166537 N -80 0.867721051249 V -81 0.891903303108 K -82 0.907110991823 S -83 0.888398644071 V -84 0.876409516839 V -85 0.853551396424 E -86 0.832681064632 K -87 0.821982523381 N -88 0.819004264947 S -89 0.845010477309 E -90 0.867623911531 S -91 0.894550623238 K -92 0.90577789006 L -93 0.915653704221 T -94 0.921182627665 Q -95 0.902148076657 T -96 0.866058871573 Q -97 0.821866002627 V -98 0.785577931038 D -99 0.764430294566 P -100 0.76150846646 K -101 0.784113271239 N -102 0.826848945974 T -103 0.873033846881 T -104 0.904758052178 V -105 0.910940143223 I -106 0.905331291726 V -107 0.893447306324 R -108 0.868379502198 E -109 0.844004684444 V -110 0.82070801621 D -111 0.832262557075 G -112 0.846512024314 D -113 0.88106332832 T -114 0.892707324808 M -115 0.909338844382 K -116 0.903218325052 T -117 0.900319122255 T -118 0.890902786341 V -119 0.879437805707 T -120 0.853586986589 V -121 0.820164557839 G -122 0.795334326981 D -123 0.810177853097 V -124 0.84296603991 T -125 0.883980715877 A -126 0.890558086316 I -127 0.894632265352 R -128 0.899682401987 N -129 0.900243300379 Y -130 0.885255623784 K -131 0.83920975697 R -132 0.80401547457 L -133 0.78084934522 S - -pH -6.30 diff --git a/train_model/shifts/6181.tab b/train_model/shifts/6181.tab deleted file mode 100644 index a322b2b..0000000 --- a/train_model/shifts/6181.tab +++ /dev/null @@ -1,742 +0,0 @@ -REMARK 59 N HN 7.780 71.030 40.299 -REMARK 59 N HA 4.620 71.030 40.299 -REMARK 59 N CA 54.240 71.030 40.299 -REMARK 59 N CB 39.760 71.030 40.299 -REMARK 59 N N 117.050 71.030 40.299 -REMARK 60 G HN 7.960 82.320 40.299 -REMARK 60 G HA2 3.730 82.320 40.299 -REMARK 60 G CA 45.630 82.320 40.299 -REMARK 60 G N 108.560 82.320 40.299 -REMARK 61 N HN 8.010 89.020 40.299 -REMARK 61 N HA 4.530 89.020 40.299 -REMARK 61 N CA 53.610 89.020 40.299 -REMARK 61 N CB 38.490 89.020 40.299 -REMARK 61 N N 118.970 89.020 40.299 -REMARK 62 Q HN 8.280 92.333 40.299 -REMARK 62 Q HA 4.180 92.333 40.299 -REMARK 62 Q CA 56.660 92.333 40.299 -REMARK 62 Q CB 28.780 92.333 40.299 -REMARK 62 Q CG 33.770 92.333 40.299 -REMARK 62 Q N 120.130 92.333 40.299 -REMARK 63 A HN 7.530 92.010 40.299 -REMARK 63 A HA 4.260 92.010 40.299 -REMARK 63 A CA 53.160 92.010 40.299 -REMARK 63 A CB 19.070 92.010 40.299 -REMARK 63 A N 119.740 92.010 40.299 -REMARK 64 F HN 8.040 86.723 40.299 -REMARK 64 F HA 4.700 86.723 40.299 -REMARK 64 F CA 57.930 86.723 40.299 -REMARK 64 F CB 38.990 86.723 40.299 -REMARK 64 F N 117.820 86.723 40.299 -REMARK 65 N HN 8.200 79.223 40.299 -REMARK 65 N HA 4.740 79.223 40.299 -REMARK 65 N CA 53.500 79.223 40.299 -REMARK 65 N CB 39.020 79.223 40.299 -REMARK 65 N N 119.550 79.223 40.299 -REMARK 66 E HN 8.330 67.487 40.299 -REMARK 66 E HA 4.330 67.487 40.299 -REMARK 66 E CA 57.160 67.487 40.299 -REMARK 66 E CB 29.780 67.487 40.299 -REMARK 66 E CG 36.250 67.487 40.299 -REMARK 66 E N 120.130 67.487 40.299 -REMARK 118 P HA 4.390 77.587 40.299 -REMARK 118 P CA 65.120 77.587 40.299 -REMARK 118 P CB 31.320 77.587 40.299 - -DATA SEQUENCE MLRPKALTQV LSQANTGGVQ STLLLNNEGS LLAYSGYGDT DARVTAAIAS -DATA SEQUENCE NIWAAYDRNG NQAFNEDSLK FILMDCMEGR VAITRVANLL LCMYAKETVG -DATA SEQUENCE FGMLKAKAQA LVQYLEEPLT QVAAS - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M HA 4.530 - 1 M CA 55.680 - 1 M CB 32.760 - 1 M CG 32.020 - 1 M N 121.730 - 2 L HN 8.050 - 2 L HA 4.450 - 2 L CA 54.630 - 2 L CB 41.640 - 2 L N 122.250 - 3 R HN 8.310 - 3 R HA 4.670 - 3 R CA 54.200 - 3 R CB 29.530 - 3 R CG 27.210 - 3 R N 121.670 - 4 P HA 4.290 - 4 P CA 65.370 - 4 P CB 31.770 - 4 P CG 27.700 - 5 K HN 8.560 - 5 K HA 4.190 - 5 K CA 58.650 - 5 K CB 32.360 - 5 K CG 25.300 - 5 K N 119.740 - 6 A HN 7.770 - 6 A HA 4.310 - 6 A CA 53.870 - 6 A CB 18.580 - 6 A N 122.830 - 7 L HN 8.150 - 7 L HA 4.270 - 7 L CA 57.400 - 7 L CB 42.470 - 7 L N 119.550 - 8 T HN 8.170 - 8 T HA 3.670 - 8 T CA 67.110 - 8 T CB 68.350 - 8 T N 113.570 - 9 Q HN 7.680 - 9 Q HA 4.120 - 9 Q CA 58.730 - 9 Q CB 28.170 - 9 Q CG 34.000 - 9 Q N 120.410 - 10 V HN 7.530 - 10 V HA 3.670 - 10 V CA 65.860 - 10 V CB 31.770 - 10 V N 120.710 - 11 L HN 7.980 - 11 L HA 3.890 - 11 L CA 57.900 - 11 L CB 40.230 - 11 L CG 26.180 - 11 L N 118.010 - 12 S HN 7.860 - 12 S HA 4.170 - 12 S CA 60.720 - 12 S CB 63.380 - 12 S N 110.290 - 13 Q HN 7.360 - 13 Q HA 4.070 - 13 Q CA 57.050 - 13 Q CB 28.530 - 13 Q CG 34.010 - 13 Q N 119.360 - 14 A HN 7.970 - 14 A HA 4.270 - 14 A CA 52.920 - 14 A CB 19.870 - 14 A N 123.410 - 15 N HN 7.210 - 15 N HA 4.760 - 15 N CA 53.190 - 15 N CB 36.000 - 15 N N 118.780 - 16 T HN 8.390 - 16 T HA 4.810 - 16 T CA 59.680 - 16 T CB 71.630 - 16 T N 113.570 - 17 G HN 8.900 - 17 G HA2 3.800 - 17 G CA 46.480 - 17 G N 108.940 - 18 G HN 8.560 - 18 G HA2 4.340 - 18 G HA3 3.460 - 18 G CA 44.680 - 18 G N 107.020 - 19 V HN 7.200 - 19 V HA 3.820 - 19 V CA 64.870 - 19 V CB 31.520 - 19 V N 123.240 - 20 Q HN 9.320 - 20 Q HA 3.750 - 20 Q CA 56.070 - 20 Q CB 31.030 - 20 Q N 126.490 - 21 S HA 4.830 - 21 S CA 57.400 - 21 S CB 66.920 - 22 T HN 8.210 - 22 T HA 5.100 - 22 T CA 63.270 - 22 T CB 70.340 - 22 T N 120.520 - 23 L HN 9.270 - 23 L HA 5.080 - 23 L CA 54.410 - 23 L CB 44.710 - 23 L CG 26.180 - 23 L N 122.830 - 24 L HN 8.520 - 24 L HA 5.660 - 24 L CA 52.920 - 24 L CB 46.960 - 24 L N 120.130 - 25 L HN 9.130 - 25 L HA 5.490 - 25 L CA 52.670 - 25 L CB 45.950 - 25 L N 124.370 - 26 N HN 8.120 - 26 N HA 5.100 - 26 N CA 50.470 - 26 N CB 38.480 - 26 N N 117.050 - 27 N HN 8.410 - 27 N HA 4.540 - 27 N CA 55.140 - 27 N CB 37.990 - 27 N N 113.570 - 28 E HN 7.410 - 28 E HA 4.290 - 28 E CA 54.870 - 28 E CB 29.520 - 28 E N 116.270 - 29 G HN 7.380 - 29 G HA2 4.280 - 29 G CA 44.310 - 29 G N 109.900 - 30 S HN 7.630 - 30 S HA 4.210 - 30 S CA 57.930 - 30 S CB 62.910 - 30 S N 116.270 - 31 L HN 8.510 - 31 L HA 4.380 - 31 L CA 55.260 - 31 L CB 42.720 - 31 L CG 27.040 - 31 L N 125.920 - 32 L HN 8.990 - 32 L HA 4.520 - 32 L CA 55.660 - 32 L CB 43.470 - 32 L CG 27.290 - 32 L N 129.000 - 33 A HN 7.480 - 33 A HA 4.590 - 33 A CA 52.010 - 33 A CB 22.380 - 33 A N 117.430 - 34 Y HN 8.760 - 34 Y HA 4.750 - 34 Y CA 57.900 - 34 Y CB 43.220 - 34 Y N 122.640 - 35 S HN 7.970 - 35 S HA 5.270 - 35 S CA 58.150 - 35 S CB 66.610 - 35 S N 114.540 - 36 G HN 9.280 - 36 G HA2 3.770 - 36 G HA3 5.020 - 36 G CA 44.460 - 36 G N 113.770 - 37 Y HN 8.090 - 37 Y HA 4.350 - 37 Y CA 59.640 - 37 Y CB 38.740 - 37 Y N 123.410 - 38 G HN 8.680 - 38 G HA2 3.720 - 38 G HA3 3.580 - 38 G CA 45.790 - 38 G N 116.270 - 39 D HN 8.210 - 39 D HA 4.020 - 39 D CA 55.830 - 39 D CB 40.230 - 39 D N 116.660 - 40 T HN 7.560 - 40 T HA 4.030 - 40 T CA 61.780 - 40 T CB 68.400 - 40 T N 110.100 - 41 D HN 8.220 - 41 D HA 4.860 - 41 D CA 52.670 - 41 D CB 42.970 - 41 D N 124.570 - 42 A HN 8.830 - 42 A HA 4.800 - 42 A CA 54.220 - 42 A CB 18.100 - 42 A N 129.380 - 43 R HN 8.320 - 43 R HA 4.120 - 43 R CA 58.840 - 43 R CB 29.760 - 43 R CG 27.290 - 43 R N 117.430 - 44 V HN 7.600 - 44 V HA 3.710 - 44 V CA 65.970 - 44 V CB 31.120 - 44 V N 123.210 - 45 T HN 7.880 - 45 T HA 3.210 - 45 T CA 65.870 - 45 T CB 68.130 - 45 T N 113.380 - 46 A HN 7.380 - 46 A HA 4.110 - 46 A CA 54.580 - 46 A CB 18.330 - 46 A N 120.900 - 47 A HN 7.530 - 47 A HA 4.190 - 47 A CA 54.880 - 47 A CB 17.940 - 47 A N 122.250 - 48 I HN 8.240 - 48 I HA 3.710 - 48 I CA 64.830 - 48 I CB 36.560 - 48 I N 120.690 - 49 A HN 8.230 - 49 A HA 3.980 - 49 A CA 55.910 - 49 A CB 19.070 - 49 A N 120.520 - 50 S HN 8.430 - 50 S HA 4.420 - 50 S CA 61.750 - 50 S CB 62.720 - 50 S N 112.990 - 51 N HN 8.410 - 51 N HA 4.580 - 51 N CA 56.160 - 51 N CB 38.740 - 51 N N 122.440 - 52 I HN 8.280 - 52 I HA 3.790 - 52 I CA 66.050 - 52 I CB 37.990 - 52 I N 122.640 - 53 W HN 8.570 - 53 W HA 4.400 - 53 W CA 59.150 - 53 W CB 29.230 - 53 W N 120.320 - 54 A HN 7.600 - 54 A HA 4.140 - 54 A CA 54.910 - 54 A CB 17.910 - 54 A N 120.700 - 55 A HN 7.450 - 55 A HA 3.980 - 55 A CA 54.840 - 55 A CB 18.080 - 55 A N 120.130 - 56 Y HN 8.190 - 56 Y HA 3.890 - 56 Y CA 60.530 - 56 Y CB 38.240 - 56 Y N 120.520 - 57 D HN 8.360 - 57 D HA 3.800 - 57 D CA 55.660 - 57 D CB 41.230 - 57 D N 120.320 - 58 R HN 7.470 - 58 R HA 4.070 - 58 R CA 57.400 - 58 R CB 30.270 - 58 R CG 27.040 - 58 R N 116.850 - 67 D HN 8.280 - 67 D HA 4.610 - 67 D CA 55.030 - 67 D CB 41.030 - 67 D N 120.130 - 68 S HN 8.110 - 68 S HA 4.440 - 68 S CA 58.650 - 68 S CB 63.450 - 68 S N 114.920 - 69 L HN 8.020 - 69 L HA 4.480 - 69 L CA 55.000 - 69 L CB 42.720 - 69 L N 123.260 - 70 K HN 8.440 - 70 K HA 4.380 - 70 K CA 56.690 - 70 K CB 33.220 - 70 K N 121.870 - 71 F HN 8.010 - 71 F HA 5.500 - 71 F CA 57.160 - 71 F CB 42.970 - 71 F N 120.900 - 72 I HN 8.800 - 72 I HA 4.390 - 72 I CA 60.390 - 72 I CB 41.230 - 72 I N 124.180 - 73 L HN 8.340 - 73 L HA 5.350 - 73 L CA 53.080 - 73 L CB 44.210 - 73 L N 127.070 - 74 M HN 8.970 - 74 M HA 4.930 - 74 M CA 54.180 - 74 M CB 36.500 - 74 M N 121.480 - 75 D HN 8.760 - 75 D HA 5.130 - 75 D CA 54.910 - 75 D CB 40.730 - 75 D N 124.180 - 77 M HN 9.290 - 77 M HA 3.830 - 77 M CA 57.350 - 77 M CB 29.910 - 77 M N 124.950 - 78 E CA 55.810 - 78 E CB 29.130 - 79 G HN 8.260 - 79 G HA2 4.150 - 79 G HA3 4.320 - 79 G CA 45.710 - 79 G N 109.520 - 80 R HN 9.190 - 80 R HA 5.390 - 80 R CA 54.920 - 80 R CB 34.510 - 80 R N 126.110 - 81 V HN 9.550 - 81 V HA 5.780 - 81 V CA 58.320 - 81 V CB 36.250 - 81 V N 119.940 - 82 A HN 8.810 - 82 A HA 5.590 - 82 A CA 49.470 - 82 A CB 22.560 - 82 A N 128.620 - 83 I HN 9.120 - 83 I HA 5.240 - 83 I CA 60.380 - 83 I CB 41.970 - 83 I N 123.410 - 84 T HN 9.030 - 84 T HA 5.010 - 84 T CA 60.140 - 84 T CB 70.590 - 84 T N 122.440 - 85 R HN 8.090 - 85 R HA 5.010 - 85 R CA 55.410 - 85 R CB 31.520 - 85 R CG 27.280 - 85 R N 125.920 - 86 V HN 8.240 - 86 V HA 4.290 - 86 V CA 60.210 - 86 V CB 33.510 - 86 V N 123.990 - 87 A HN 9.280 - 87 A HA 3.920 - 87 A CA 53.840 - 87 A CB 17.300 - 87 A N 130.350 - 88 N CB 38.090 - 89 L HN 8.630 - 89 L HA 4.800 - 89 L CA 53.420 - 89 L CB 44.720 - 89 L N 120.520 - 90 L HN 8.860 - 90 L HA 4.880 - 90 L CA 53.420 - 90 L CB 42.970 - 90 L CG 26.790 - 90 L N 120.520 - 91 L HN 9.130 - 91 L HA 5.020 - 91 L CA 54.090 - 91 L CB 42.870 - 91 L N 127.460 - 92 C HN 9.230 - 92 C HA 5.810 - 92 C CA 55.410 - 92 C CB 30.270 - 92 C N 124.180 - 93 M HN 9.200 - 93 M HA 5.390 - 93 M CA 54.920 - 93 M CB 37.240 - 93 M CG 33.010 - 93 M N 123.020 - 94 Y HN 9.250 - 94 Y HA 5.610 - 94 Y CA 54.910 - 94 Y CB 40.730 - 94 Y N 125.140 - 95 A HN 9.570 - 95 A HA 4.900 - 95 A CA 49.860 - 95 A CB 25.060 - 95 A N 107.790 - 96 K HN 7.680 - 96 K HA 4.230 - 96 K CA 56.050 - 96 K CB 33.410 - 96 K N 117.820 - 97 E HN 9.000 - 97 E HA 3.940 - 97 E CA 57.970 - 97 E CB 29.520 - 97 E CG 36.000 - 97 E N 118.970 - 98 T HA 4.410 - 98 T CA 61.450 - 98 T CB 69.350 - 99 V HN 7.440 - 99 V HA 3.970 - 99 V CA 62.580 - 99 V CB 31.520 - 99 V N 124.360 - 100 G HN 8.540 - 100 G HA2 3.910 - 100 G CA 44.790 - 100 G N 114.340 - 101 F HN 8.760 - 101 F HA 4.230 - 101 F CA 61.340 - 101 F CB 38.990 - 101 F N 121.670 - 102 G HN 8.910 - 102 G HA2 3.930 - 102 G HA3 3.680 - 102 G CA 46.950 - 102 G N 107.020 - 103 M HN 7.560 - 103 M HA 4.360 - 103 M CA 57.410 - 103 M CB 31.050 - 103 M N 123.410 - 104 L HN 7.880 - 104 L HA 3.910 - 104 L CA 58.150 - 104 L CB 41.100 - 104 L N 120.520 - 105 K HN 8.380 - 105 K HA 3.280 - 105 K CA 59.850 - 105 K CB 31.770 - 105 K CG 29.280 - 105 K N 119.940 - 106 A HN 8.290 - 106 A HA 4.010 - 106 A CA 54.750 - 106 A CB 18.270 - 106 A N 118.590 - 107 K HN 8.160 - 107 K HA 4.020 - 107 K CA 59.150 - 107 K CB 32.600 - 107 K N 119.940 - 108 A HN 8.290 - 108 A HA 4.040 - 108 A CA 55.580 - 108 A CB 18.080 - 108 A N 122.640 - 109 Q HN 8.490 - 109 Q HA 4.000 - 109 Q CA 59.100 - 109 Q CB 28.530 - 109 Q CG 34.160 - 109 Q N 117.050 - 110 A HA 4.110 - 110 A CA 54.550 - 110 A CB 18.110 - 111 L HN 7.590 - 111 L HA 4.100 - 111 L CA 57.400 - 111 L CB 41.970 - 111 L N 119.360 - 112 V HN 8.380 - 112 V HA 3.450 - 112 V CA 67.610 - 112 V CB 31.520 - 112 V N 119.400 - 113 Q HN 7.610 - 113 Q HA 4.080 - 113 Q CA 58.040 - 113 Q CB 28.280 - 113 Q N 116.660 - 114 Y HN 7.570 - 114 Y HA 4.440 - 114 Y CA 59.910 - 114 Y CB 38.740 - 114 Y N 118.390 - 115 L HN 8.100 - 115 L HA 4.380 - 115 L CA 55.200 - 115 L CB 42.540 - 115 L N 117.050 - 116 E HN 7.890 - 116 E HA 3.870 - 116 E CA 59.170 - 116 E CB 29.420 - 116 E N 118.590 - 119 L HN 8.010 - 119 L HA 4.320 - 119 L CA 56.160 - 119 L CB 41.720 - 119 L CG 27.040 - 119 L N 117.620 - 120 T HN 7.940 - 120 T HA 4.240 - 120 T CA 63.630 - 120 T CB 69.600 - 120 T N 114.730 - 121 Q HN 8.030 - 121 Q HA 4.360 - 121 Q CA 56.150 - 121 Q CB 29.280 - 121 Q CG 33.760 - 121 Q N 122.250 - 122 V HN 7.930 - 122 V HA 4.120 - 122 V CA 62.430 - 122 V CB 32.830 - 122 V N 120.900 - 123 A HN 8.250 - 123 A HA 4.380 - 123 A CA 52.340 - 123 A CB 19.320 - 123 A N 127.650 - 124 A HN 8.210 - 124 A HA 4.320 - 124 A CA 51.950 - 124 A CB 19.670 - 124 A N 124.430 - 125 S HN 7.880 - 125 S HA 4.260 - 125 S CA 59.890 - 125 S CB 64.830 - 125 S N 120.900 - -S2 -1 0.44092057027 M -2 0.492687244037 L -3 0.587991490947 R -4 0.680527903479 P -5 0.720829599322 K -6 0.768354267116 A -7 0.819427709743 L -8 0.879711700841 T -9 0.891038894862 Q -10 0.893378781154 V -11 0.881326940979 L -12 0.835176430239 S -13 0.748070560263 Q -14 0.704834063612 A -15 0.704350410785 N -16 0.754580971736 T -17 0.782395594479 G -18 0.800104994054 G -19 0.816135504007 V -20 0.834436004963 Q -21 0.855476065482 S -22 0.88005883225 T -23 0.907661895856 L -24 0.927166369758 L -25 0.921609613593 L -26 0.888089956997 N -27 0.843187719765 N -28 0.79687072288 E -29 0.733813995268 G -30 0.688480358538 S -31 0.687751760019 L -32 0.735947242983 L -33 0.803660568234 A -34 0.838316658984 Y -35 0.853952184776 S -36 0.841392971903 G -37 0.833362657344 Y -38 0.826749948246 G -39 0.835053855765 D -40 0.821885368082 T -41 0.815858610519 D -42 0.825760015495 A -43 0.864744281821 R -44 0.899116155233 V -45 0.907267181909 T -46 0.886888497022 A -47 0.875062870607 A -48 0.871569686786 I -49 0.871459065709 A -50 0.861940101626 S -51 0.852167775648 N -52 0.85612004648 I -53 0.848217469637 W -54 0.844831626958 A -55 0.849700534182 A -56 0.866119143558 Y -57 0.868366796031 D -58 0.822264727088 R -67 0.711202749166 D -68 0.563400359463 S -69 0.570431241384 L -70 0.614662808539 K -71 0.812325640911 F -72 0.8561297471 I -73 0.886746098222 L -74 0.879282087756 M -75 0.87873440975 D -77 0.837933109132 M -78 0.821577420103 E -79 0.840016361588 G -80 0.893821057785 R -81 0.938135750138 V -82 0.942357547254 A -83 0.92376506835 I -84 0.895247098725 T -85 0.86353427047 R -86 0.842144684799 V -87 0.83794037275 A -88 0.8506091952 N -89 0.868486028403 L -90 0.890701817439 L -91 0.908310834382 L -92 0.926661290663 C -93 0.933704157774 M -94 0.932558499725 Y -95 0.917441168511 A -96 0.830497694885 K -97 0.765445348681 E -98 0.61732221664 T -99 0.622922675761 V -100 0.637088501608 G -101 0.774424138783 F -102 0.805988865698 G -103 0.844691319626 M -104 0.871596925614 L -105 0.894706700711 K -106 0.882713059849 A -107 0.867365415318 K -108 0.854115850293 A -109 0.846156511689 Q -110 0.851339451554 A -111 0.862732594088 L -112 0.877845714361 V -113 0.847487958305 Q -114 0.823582254916 Y -115 0.808714512436 L -116 0.830217405663 E -119 0.708253960977 L -120 0.586350562997 T -121 0.393143229418 Q -122 0.258991892066 V -123 0.141276177575 A -124 0.0918697628652 A -125 0.0617421670182 S - -pH -6.50 diff --git a/train_model/shifts/6183.tab b/train_model/shifts/6183.tab deleted file mode 100644 index 544015b..0000000 --- a/train_model/shifts/6183.tab +++ /dev/null @@ -1,1163 +0,0 @@ -REMARK 14 E HN 8.519 56.947 27.460 -REMARK 14 E N 123.238 56.947 27.460 -REMARK 14 E CA 57.557 56.947 27.460 -REMARK 14 E C 176.992 56.947 27.460 -REMARK 14 E CB 29.638 56.947 27.460 -REMARK 16 E HN 8.254 60.377 27.460 -REMARK 16 E N 122.537 60.377 27.460 -REMARK 16 E CA 57.165 60.377 27.460 -REMARK 16 E C 177.008 60.377 27.460 -REMARK 16 E CB 29.862 60.377 27.460 -REMARK 17 S HN 8.160 45.673 27.460 -REMARK 17 S N 117.196 45.673 27.460 -REMARK 17 S CA 58.731 45.673 27.460 -REMARK 17 S C 175.769 45.673 27.460 -REMARK 17 S CB 63.772 45.673 27.460 -REMARK 44 D HN 7.939 51.220 27.460 -REMARK 44 D N 113.129 51.220 27.460 -REMARK 44 D CA 55.051 51.220 27.460 -REMARK 44 D C 176.637 51.220 27.460 -REMARK 44 D CB 39.519 51.220 27.460 -REMARK 54 T HN 8.038 45.867 27.460 -REMARK 54 T N 112.607 45.867 27.460 -REMARK 54 T CA 60.689 45.867 27.460 -REMARK 54 T C 173.469 45.867 27.460 -REMARK 54 T CB 71.332 45.867 27.460 -REMARK 55 G HN 7.931 83.043 27.460 -REMARK 55 G N 110.676 83.043 27.460 -REMARK 55 G CA 44.402 83.043 27.460 -REMARK 55 G C 177.518 83.043 27.460 -REMARK 56 S HN 8.415 79.410 27.460 -REMARK 56 S N 116.352 79.410 27.460 -REMARK 56 S CA 62.893 79.410 27.460 -REMARK 56 S C 174.889 79.410 27.460 -REMARK 57 F C 174.159 64.287 27.460 -REMARK 58 G HN 6.766 72.793 27.460 -REMARK 58 G N 107.659 72.793 27.460 -REMARK 58 G CA 45.733 72.793 27.460 -REMARK 58 G C 172.205 72.793 27.460 -REMARK 215 S CA 59.743 48.010 27.460 -REMARK 215 S C 177.814 48.010 27.460 -REMARK 215 S CB 61.893 48.010 27.460 -REMARK 216 K HN 7.421 44.580 27.460 -REMARK 216 K N 116.527 44.580 27.460 -REMARK 216 K CA 55.727 44.580 27.460 -REMARK 216 K C 177.203 44.580 27.460 -REMARK 216 K CB 32.707 44.580 27.460 -REMARK 255 S HN 7.219 46.627 27.460 -REMARK 255 S N 113.599 46.627 27.460 -REMARK 255 S CA 60.297 46.627 27.460 -REMARK 255 S C 176.525 46.627 27.460 -REMARK 255 S CB 63.996 46.627 27.460 -REMARK 256 G HN 7.597 77.790 27.460 -REMARK 256 G N 109.590 77.790 27.460 -REMARK 256 G CA 46.595 77.790 27.460 -REMARK 256 G C 173.696 77.790 27.460 -REMARK 257 K HN 7.772 57.113 27.460 -REMARK 257 K N 121.124 57.113 27.460 -REMARK 257 K CA 55.834 57.113 27.460 -REMARK 257 K C 175.264 57.113 27.460 -REMARK 257 K CB 32.033 57.113 27.460 -REMARK 280 L HN 8.310 49.833 27.460 -REMARK 280 L N 129.262 49.833 27.460 -REMARK 280 L CA 58.496 49.833 27.460 -REMARK 280 L C 178.814 49.833 27.460 -REMARK 280 L CB 41.091 49.833 27.460 -REMARK 281 T HN 8.432 59.460 27.460 -REMARK 281 T N 110.048 59.460 27.460 -REMARK 281 T CA 63.508 59.460 27.460 -REMARK 281 T C 174.987 59.460 27.460 -REMARK 281 T CB 69.236 59.460 27.460 -REMARK 282 K HN 7.620 51.697 27.460 -REMARK 282 K N 118.744 51.697 27.460 -REMARK 282 K CA 55.678 51.697 27.460 -REMARK 282 K C 175.598 51.697 27.460 -REMARK 282 K CB 34.429 51.697 27.460 -REMARK 314 E HN 8.696 51.707 27.460 -REMARK 314 E N 130.283 51.707 27.460 -REMARK 314 E CA 56.846 51.707 27.460 -REMARK 314 E C 174.735 51.707 27.460 -REMARK 314 E CB 29.039 51.707 27.460 -REMARK 315 A HN 8.454 45.090 27.460 -REMARK 315 A N 130.306 45.090 27.460 -REMARK 315 A CA 49.977 45.090 27.460 -REMARK 315 A CB 19.532 45.090 27.460 -REMARK 324 P CA 63.913 82.097 27.460 -REMARK 324 P C 177.518 82.097 27.460 -REMARK 324 P CB 31.832 82.097 27.460 -REMARK 325 G HN 8.385 58.743 27.460 -REMARK 325 G N 108.329 58.743 27.460 -REMARK 325 G CA 44.981 58.743 27.460 -REMARK 325 G C 173.697 58.743 27.460 -REMARK 335 E HN 8.785 46.153 27.460 -REMARK 335 E N 124.508 46.153 27.460 -REMARK 335 E CA 55.245 46.153 27.460 -REMARK 335 E CB 36.225 46.153 27.460 -REMARK 336 E C 176.512 52.693 27.460 -REMARK 337 E HN 8.455 80.700 27.460 -REMARK 337 E N 123.709 80.700 27.460 -REMARK 337 E CA 56.369 80.700 27.460 -REMARK 337 E C 176.619 80.700 27.460 -REMARK 337 E CB 30.237 80.700 27.460 -REMARK 338 I HN 8.251 66.460 27.460 -REMARK 338 I N 124.693 66.460 27.460 -REMARK 338 I CA 61.139 66.460 27.460 -REMARK 338 I C 174.899 66.460 27.460 -REMARK 338 I CB 37.722 66.460 27.460 -REMARK 339 R HN 8.464 48.573 27.460 -REMARK 339 R N 129.460 48.573 27.460 -REMARK 339 R CA 55.909 48.573 27.460 -REMARK 339 R C 175.401 48.573 27.460 -REMARK 339 R CB 30.237 48.573 27.460 -REMARK 340 V HN 8.410 54.063 27.460 -REMARK 340 V N 128.478 54.063 27.460 -REMARK 340 V CA 61.841 54.063 27.460 -REMARK 340 V C 175.783 54.063 27.460 -REMARK 340 V CB 32.931 54.063 27.460 -REMARK 342 I HN 9.276 47.947 27.460 -REMARK 342 I N 123.732 47.947 27.460 -REMARK 342 I CA 62.544 47.947 27.460 -REMARK 342 I C 175.457 47.947 27.460 -REMARK 342 I CB 37.572 47.947 27.460 -REMARK 344 E HN 8.469 46.237 27.460 -REMARK 344 E N 121.834 46.237 27.460 -REMARK 344 E CA 58.172 46.237 27.460 -REMARK 344 E C 176.326 46.237 27.460 -REMARK 344 E CB 30.012 46.237 27.460 - -DATA SEQUENCE GHMGNAAAAK KGSEQESVKE FLAKAKEEFL KKWESPSQNT AQLDHFDRIK -DATA SEQUENCE TLGTGSFGRV MLVKHKETGN HYAMKILDKQ KVVKLKQIEH TLNEKRILQA -DATA SEQUENCE VNFPFLVKLE FSFKDNSNLY MVMEYVPGGE MFSHLRRIGR FSEPHARFYA -DATA SEQUENCE AQIVLTFEYL HSLDLIYRDL KPENLLIDQQ GYIQVTDFGF AKRVKGRTWT -DATA SEQUENCE LCGTPEYLAP EIILSKGYNK AVDWWALGVL IYEMAAGYPP FFADQPIQIY -DATA SEQUENCE EKIVSGKVRF PSHFSSDLKD LLRNLLQVDL TKRFGNLKNG VNDIKNHKWF -DATA SEQUENCE ATTDWIAIYQ RKVEAPFIPK FKGPGDTSNF DDYEEEEIRV SINEKCGKEF -DATA SEQUENCE TEF - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 M C 176.707 - 4 G HN 8.246 - 4 G N 110.389 - 4 G CA 44.800 - 4 G C 173.960 - 5 N HN 8.166 - 5 N N 119.365 - 5 N CA 52.383 - 5 N C 175.458 - 6 A HN 8.162 - 6 A N 124.919 - 6 A CA 53.387 - 6 A C 177.891 - 6 A CB 19.084 - 7 A HN 7.872 - 7 A N 122.801 - 7 A CA 52.682 - 7 A C 177.672 - 7 A CB 19.009 - 8 A HN 7.921 - 8 A N 123.226 - 8 A CA 52.526 - 8 A C 177.891 - 8 A CB 19.159 - 9 A HN 8.003 - 9 A N 122.764 - 9 A CA 52.995 - 9 A C 177.847 - 9 A CB 19.009 - 10 K HN 8.016 - 10 K N 121.120 - 10 K CA 56.216 - 10 K C 176.642 - 10 K CB 33.042 - 11 K HN 8.268 - 11 K N 123.691 - 11 K CA 56.059 - 11 K C 177.233 - 11 K CB 33.042 - 12 G HN 8.307 - 12 G N 110.816 - 12 G CA 44.877 - 12 G C 174.560 - 13 S HN 8.726 - 13 S N 117.828 - 13 S CA 57.955 - 13 S C 175.107 - 13 S CB 65.803 - 15 Q HN 8.218 - 15 Q N 120.899 - 15 Q CA 56.920 - 15 Q C 176.707 - 15 Q CB 29.683 - 18 V HN 8.036 - 18 V N 123.438 - 18 V CA 65.605 - 18 V C 177.313 - 18 V CB 31.785 - 19 K HN 7.857 - 19 K N 120.614 - 19 K CA 59.269 - 19 K C 178.689 - 19 K CB 32.293 - 20 E HN 7.880 - 20 E N 120.205 - 20 E CA 59.247 - 20 E C 177.130 - 20 E CB 29.608 - 21 F HN 7.045 - 21 F N 120.277 - 21 F CA 60.520 - 21 F C 178.582 - 21 F CB 38.331 - 22 L HN 8.540 - 22 L N 120.104 - 22 L CA 57.234 - 22 L C 179.690 - 22 L CB 41.127 - 23 A HN 7.859 - 23 A N 123.709 - 23 A CA 55.466 - 23 A C 180.952 - 23 A CB 17.886 - 24 K HN 7.681 - 24 K N 119.592 - 24 K CA 58.475 - 24 K C 178.805 - 24 K CB 32.069 - 25 A HN 8.112 - 25 A N 122.273 - 25 A CA 54.744 - 25 A C 181.500 - 25 A CB 18.260 - 26 K HN 8.072 - 26 K N 121.167 - 26 K CA 59.504 - 26 K C 177.704 - 26 K CB 31.695 - 27 E HN 7.505 - 27 E N 119.021 - 27 E CA 59.724 - 27 E C 179.771 - 27 E CB 29.384 - 29 F HN 7.574 - 29 F N 120.471 - 29 F CA 60.478 - 29 F CB 38.256 - 40 T CA 62.134 - 40 T C 174.073 - 40 T CB 70.201 - 41 A HN 7.550 - 41 A N 120.043 - 41 A CA 51.194 - 41 A C 172.498 - 41 A CB 20.880 - 42 Q HN 5.995 - 42 Q N 112.782 - 42 Q CA 53.005 - 42 Q C 175.250 - 42 Q CB 31.180 - 43 L HN 8.486 - 43 L N 123.797 - 43 L CA 58.416 - 43 L C 178.349 - 43 L CB 42.025 - 45 H HN 7.281 - 45 H N 116.871 - 45 H CA 54.823 - 45 H C 174.687 - 45 H CB 30.995 - 46 F HN 7.717 - 46 F N 115.716 - 46 F CA 56.311 - 46 F C 175.185 - 46 F CB 41.699 - 47 D HN 9.289 - 47 D N 123.554 - 47 D CA 53.367 - 47 D C 176.400 - 47 D CB 42.598 - 48 R HN 8.991 - 48 R N 124.169 - 48 R CA 57.468 - 48 R C 175.495 - 48 R CB 29.898 - 49 I HN 8.626 - 49 I N 124.268 - 49 I CA 62.716 - 49 I C 177.627 - 49 I CB 38.227 - 50 K HN 8.029 - 50 K N 117.743 - 50 K CA 57.963 - 50 K CB 36.410 - 52 L C 176.790 - 53 G HN 7.375 - 53 G N 106.273 - 53 G CA 44.720 - 53 G C 171.378 - 59 R HN 8.131 - 59 R N 118.993 - 59 R CA 55.041 - 59 R C 173.579 - 59 R CB 33.865 - 60 V HN 8.339 - 60 V N 120.136 - 60 V CA 60.907 - 60 V C 175.941 - 60 V CB 33.806 - 61 M HN 9.359 - 61 M N 125.315 - 61 M CA 54.336 - 61 M C 174.696 - 61 M CB 36.270 - 62 L HN 9.260 - 62 L N 125.818 - 62 L CA 54.423 - 62 L C 175.748 - 62 L CB 42.773 - 63 V HN 9.057 - 63 V N 120.337 - 63 V CA 58.480 - 63 V C 173.622 - 63 V CB 36.351 - 64 K HN 8.931 - 64 K N 120.583 - 64 K CA 54.102 - 64 K C 176.521 - 64 K CB 36.336 - 65 H HN 9.351 - 65 H N 129.726 - 65 H CA 57.877 - 65 H C 177.122 - 65 H CB 32.567 - 66 K HN 8.069 - 66 K N 129.214 - 66 K CA 60.131 - 66 K C 178.453 - 66 K CB 32.743 - 67 E HN 8.364 - 67 E N 117.563 - 67 E CA 58.095 - 67 E C 178.260 - 67 E CB 30.806 - 68 T HN 7.858 - 68 T N 107.024 - 68 T CA 62.106 - 68 T C 176.779 - 68 T CB 71.442 - 69 G HN 8.106 - 69 G N 110.336 - 69 G CA 44.799 - 69 G C 173.579 - 70 N HN 7.608 - 70 N N 118.083 - 70 N CA 53.413 - 70 N C 174.524 - 70 N CB 39.229 - 71 H HN 8.361 - 71 H N 119.558 - 71 H CA 56.624 - 71 H C 174.395 - 71 H CB 30.920 - 72 Y HN 8.823 - 72 Y N 116.312 - 72 Y CA 57.407 - 72 Y C 173.346 - 72 Y CB 44.020 - 73 A HN 8.828 - 73 A N 123.872 - 73 A CA 50.568 - 73 A C 175.303 - 73 A CB 19.832 - 74 M HN 9.643 - 74 M N 125.307 - 74 M CA 53.788 - 74 M C 173.920 - 74 M CB 37.768 - 75 K HN 9.255 - 75 K N 130.614 - 75 K CA 56.137 - 75 K C 174.431 - 75 K CB 33.641 - 76 I HN 8.672 - 76 I N 126.319 - 76 I CA 60.994 - 76 I C 175.707 - 76 I CB 39.874 - 77 L HN 8.833 - 77 L N 127.255 - 77 L CA 53.483 - 77 L C 174.835 - 77 L CB 42.699 - 78 D HN 8.287 - 78 D N 124.646 - 78 D CA 53.100 - 78 D C 176.962 - 78 D CB 42.373 - 79 K HN 8.022 - 79 K N 126.144 - 79 K CA 61.149 - 79 K C 177.792 - 79 K CB 34.689 - 80 Q HN 7.971 - 80 Q N 114.008 - 80 Q CA 59.661 - 80 Q CB 29.234 - 82 V C 178.345 - 83 V HN 7.797 - 83 V N 117.849 - 83 V CA 66.936 - 83 V C 180.599 - 83 V CB 31.934 - 84 K HN 8.149 - 84 K N 123.282 - 84 K CA 59.504 - 84 K C 178.557 - 84 K CB 32.668 - 85 L HN 7.870 - 85 L N 116.654 - 85 L CA 54.501 - 85 L C 176.111 - 85 L CB 40.827 - 86 K HN 7.919 - 86 K N 116.927 - 86 K CA 57.468 - 86 K C 177.518 - 86 K CB 28.326 - 87 Q HN 8.017 - 87 Q N 114.877 - 87 Q CA 54.030 - 87 Q C 177.518 - 87 Q CB 28.411 - 88 I HN 8.061 - 88 I N 124.066 - 88 I CA 66.985 - 88 I CB 38.826 - 98 L C 179.382 - 99 Q HN 8.003 - 99 Q N 112.919 - 99 Q CA 56.920 - 99 Q C 175.558 - 99 Q CB 26.914 - 100 A HN 7.622 - 100 A N 122.386 - 100 A CA 52.839 - 100 A C 177.068 - 100 A CB 21.704 - 101 V HN 7.326 - 101 V N 109.781 - 101 V CA 60.985 - 101 V C 176.218 - 101 V CB 34.929 - 102 N HN 7.932 - 102 N N 116.448 - 102 N CA 54.489 - 102 N C 172.453 - 102 N CB 40.502 - 103 F HN 8.507 - 103 F N 126.548 - 103 F CA 57.328 - 103 F CB 43.571 - 105 F C 174.033 - 106 L HN 7.285 - 106 L N 117.590 - 106 L CA 53.331 - 106 L C 176.076 - 106 L CB 44.196 - 107 V HN 7.641 - 107 V N 121.753 - 107 V CA 63.033 - 107 V CB 32.234 - 110 E C 176.409 - 111 F HN 7.732 - 111 F N 111.160 - 111 F CA 55.606 - 111 F C 174.197 - 111 F CB 43.795 - 112 S HN 8.203 - 112 S N 113.864 - 112 S CA 58.581 - 112 S C 171.857 - 112 S CB 66.177 - 113 F HN 8.424 - 113 F N 115.285 - 113 F CA 56.859 - 113 F C 172.325 - 113 F CB 39.005 - 114 K HN 8.858 - 114 K N 115.722 - 114 K CA 54.728 - 114 K C 174.367 - 114 K CB 37.458 - 115 D HN 8.970 - 115 D N 123.480 - 115 D CA 52.552 - 115 D C 176.771 - 115 D CB 43.346 - 116 N HN 8.281 - 116 N N 114.503 - 116 N CA 56.585 - 116 N CB 37.732 - 125 Y C 174.543 - 126 V HN 8.055 - 126 V N 132.085 - 126 V CA 62.843 - 126 V C 174.458 - 126 V CB 38.303 - 131 M CA 60.843 - 131 M C 178.055 - 132 F HN 6.751 - 132 F N 110.582 - 132 F CA 57.181 - 132 F C 175.985 - 132 F CB 38.556 - 133 S HN 7.296 - 133 S N 119.768 - 133 S CA 66.881 - 133 S C 174.890 - 133 S CB 69.171 - 134 H HN 8.600 - 134 H N 116.415 - 134 H CA 56.859 - 134 H C 176.470 - 134 H CB 29.872 - 135 L HN 7.599 - 135 L N 125.495 - 135 L CA 62.096 - 135 L CB 40.752 - 152 Q CA 59.643 - 152 Q C 179.488 - 153 I HN 7.411 - 153 I N 121.834 - 153 I CA 63.264 - 153 I C 177.034 - 153 I CB 35.264 - 154 V HN 8.661 - 154 V N 121.365 - 154 V CA 68.225 - 154 V C 178.086 - 154 V CB 31.382 - 190 F C 175.028 - 191 A HN 7.107 - 191 A N 126.860 - 191 A CA 52.839 - 191 A C 177.149 - 191 A CB 19.907 - 192 K HN 8.169 - 192 K N 119.958 - 192 K CA 55.668 - 192 K C 174.286 - 192 K CB 37.384 - 193 R HN 8.770 - 193 R N 127.945 - 193 R CA 55.668 - 193 R C 175.283 - 193 R CB 29.299 - 194 V HN 8.677 - 194 V N 127.904 - 194 V CA 60.985 - 194 V C 173.353 - 194 V CB 34.779 - 195 K HN 8.356 - 195 K N 126.892 - 195 K CA 56.137 - 195 K C 176.619 - 195 K CB 32.518 - 196 G HN 7.841 - 196 G N 111.308 - 196 G CA 44.877 - 196 G C 172.462 - 197 R HN 7.823 - 197 R N 123.223 - 197 R CA 54.806 - 197 R C 174.753 - 197 R CB 33.042 - 198 T HN 7.998 - 198 T N 116.476 - 198 T CA 61.402 - 198 T CB 70.843 - 202 C CA 55.753 - 202 C C 171.412 - 203 G HN 6.990 - 203 G N 105.482 - 203 G CA 43.233 - 203 G C 173.763 - 204 T HN 8.873 - 204 T N 119.878 - 204 T CA 61.167 - 204 T CB 70.394 - 206 E C 177.857 - 207 Y HN 7.980 - 207 Y N 117.513 - 207 Y CA 58.866 - 207 Y C 175.727 - 207 Y CB 40.427 - 208 L HN 7.196 - 208 L N 119.707 - 208 L CA 55.595 - 208 L C 175.045 - 208 L CB 42.923 - 209 A HN 6.361 - 209 A N 121.818 - 209 A CA 48.552 - 209 A CB 17.662 - 217 G HN 8.496 - 217 G N 112.640 - 217 G CA 42.841 - 217 G C 172.845 - 218 Y HN 8.040 - 218 Y N 117.849 - 218 Y CA 56.061 - 218 Y C 172.044 - 218 Y CB 40.053 - 219 N HN 8.585 - 219 N N 119.245 - 219 N CA 51.121 - 219 N C 175.786 - 219 N CB 40.427 - 220 K HN 7.664 - 220 K N 115.201 - 220 K CA 58.553 - 220 K C 176.266 - 220 K CB 30.497 - 221 A HN 8.071 - 221 A N 121.130 - 221 A CA 54.905 - 221 A C 181.424 - 221 A CB 18.560 - 222 V HN 8.103 - 222 V N 114.567 - 222 V CA 64.979 - 222 V C 177.404 - 222 V CB 30.812 - 223 D HN 9.638 - 223 D N 112.223 - 223 D CA 58.335 - 223 D CB 42.822 - 225 W C 177.131 - 226 A HN 9.213 - 226 A N 120.736 - 226 A CA 55.546 - 226 A C 176.489 - 226 A CB 18.635 - 227 L HN 8.303 - 227 L N 118.147 - 227 L CA 58.054 - 227 L C 178.230 - 227 L CB 40.977 - 228 G HN 7.885 - 228 G N 107.836 - 228 G CA 47.565 - 228 G C 174.216 - 229 V HN 7.738 - 229 V N 122.815 - 229 V CA 67.661 - 229 V C 177.312 - 229 V CB 31.111 - 230 L HN 8.608 - 230 L N 119.689 - 230 L CA 57.572 - 230 L CB 42.474 - 240 P C 178.693 - 241 F HN 7.902 - 241 F N 119.988 - 241 F CA 60.460 - 241 F C 177.379 - 241 F CB 39.678 - 242 F HN 8.531 - 242 F N 119.463 - 242 F CA 57.563 - 242 F C 172.903 - 242 F CB 40.801 - 243 A HN 6.882 - 243 A N 123.575 - 243 A CA 51.429 - 243 A C 175.255 - 243 A CB 22.003 - 244 D HN 8.125 - 244 D N 116.573 - 244 D CA 56.361 - 244 D C 176.039 - 244 D CB 41.325 - 245 Q HN 7.068 - 245 Q N 114.591 - 245 Q CA 52.457 - 245 Q CB 30.731 - 246 P CA 65.975 - 246 P C 176.976 - 246 P CB 32.005 - 247 I HN 7.860 - 247 I N 113.209 - 247 I CA 63.812 - 247 I C 177.726 - 247 I CB 37.628 - 248 Q HN 6.797 - 248 Q N 118.282 - 248 Q CA 57.703 - 248 Q C 179.281 - 248 Q CB 29.459 - 249 I HN 7.201 - 249 I N 121.975 - 249 I CA 66.318 - 249 I CB 37.554 - 250 Y CA 58.543 - 250 Y C 177.970 - 250 Y CB 36.353 - 251 E HN 7.323 - 251 E N 116.626 - 251 E CA 59.099 - 251 E C 179.320 - 251 E CB 29.608 - 252 K HN 7.260 - 252 K N 119.052 - 252 K CA 58.943 - 252 K C 179.380 - 252 K CB 33.267 - 253 I HN 7.936 - 253 I N 122.537 - 253 I CA 65.780 - 253 I C 177.679 - 253 I CB 38.527 - 254 V HN 7.391 - 254 V N 110.783 - 254 V CA 64.665 - 254 V C 177.654 - 254 V CB 31.410 - 258 V HN 7.880 - 258 V N 123.563 - 258 V CA 60.907 - 258 V C 173.596 - 258 V CB 34.255 - 259 R HN 7.952 - 259 R N 126.223 - 259 R CA 53.945 - 259 R C 175.239 - 259 R CB 31.395 - 260 F HN 8.886 - 260 F N 125.195 - 260 F CA 55.313 - 260 F CB 39.005 - 263 H C 175.886 - 264 F HN 6.828 - 264 F N 121.711 - 264 F CA 55.681 - 264 F C 176.881 - 264 F CB 37.582 - 265 S HN 9.987 - 265 S N 121.360 - 265 S CA 58.385 - 265 S C 175.413 - 265 S CB 63.707 - 266 S HN 8.879 - 266 S N 117.321 - 266 S CA 62.003 - 266 S CB 63.632 - 276 L CA 52.902 - 276 L C 176.636 - 276 L CB 38.571 - 277 Q HN 6.636 - 277 Q N 118.721 - 277 Q CA 53.397 - 277 Q C 177.204 - 277 Q CB 30.282 - 278 V HN 8.973 - 278 V N 128.379 - 278 V CA 65.918 - 278 V C 175.641 - 278 V CB 32.009 - 279 D HN 8.432 - 279 D N 119.031 - 279 D CA 53.100 - 279 D C 177.518 - 279 D CB 40.427 - 283 R HN 6.929 - 283 R N 122.776 - 283 R CA 56.685 - 283 R C 175.621 - 283 R CB 31.994 - 284 F HN 8.225 - 284 F N 128.169 - 284 F CA 58.268 - 284 F CB 37.732 - 285 G CA 44.678 - 285 G C 175.394 - 286 N HN 8.274 - 286 N N 118.655 - 286 N CA 51.966 - 286 N C 175.410 - 286 N CB 43.197 - 287 L HN 7.778 - 287 L N 118.530 - 287 L CA 53.244 - 287 L C 179.143 - 287 L CB 41.052 - 288 K HN 8.086 - 288 K N 122.819 - 288 K CA 59.912 - 288 K C 178.227 - 288 K CB 32.144 - 289 N HN 8.318 - 289 N N 113.586 - 289 N CA 53.096 - 289 N C 176.279 - 289 N CB 38.032 - 290 G HN 7.775 - 290 G N 108.419 - 290 G CA 45.555 - 293 D CA 57.793 - 293 D C 176.651 - 294 I HN 6.377 - 294 I N 115.181 - 294 I CA 64.783 - 294 I C 176.931 - 294 I CB 38.676 - 295 K HN 7.266 - 295 K N 114.233 - 295 K CA 59.441 - 295 K C 177.839 - 295 K CB 32.368 - 296 N HN 7.493 - 296 N N 111.111 - 296 N CA 53.253 - 296 N C 174.929 - 296 N CB 38.481 - 297 H HN 7.662 - 297 H N 123.326 - 297 H CA 59.693 - 297 H C 178.211 - 297 H CB 31.968 - 298 K HN 8.076 - 298 K N 130.660 - 298 K CA 59.912 - 298 K CB 32.593 - 299 W CA 63.434 - 299 W C 178.337 - 300 F HN 8.188 - 300 F N 112.871 - 300 F CA 58.224 - 300 F C 176.964 - 300 F CB 40.427 - 301 A HN 7.692 - 301 A N 124.992 - 301 A CA 56.210 - 301 A C 179.541 - 301 A CB 19.159 - 302 T HN 8.102 - 302 T N 104.820 - 302 T CA 61.580 - 302 T C 175.134 - 302 T CB 69.196 - 303 T HN 7.839 - 303 T N 123.623 - 303 T CA 64.329 - 303 T C 172.871 - 303 T CB 68.822 - 304 D HN 8.400 - 304 D N 129.048 - 304 D CA 51.726 - 304 D C 175.231 - 304 D CB 40.202 - 305 W HN 7.291 - 305 W N 124.957 - 305 W CA 60.103 - 305 W C 178.577 - 305 W CB 30.396 - 306 I HN 7.851 - 306 I N 118.415 - 306 I CA 63.740 - 306 I C 177.355 - 306 I CB 36.880 - 307 A HN 7.419 - 307 A N 123.144 - 307 A CA 54.718 - 307 A C 180.447 - 307 A CB 18.560 - 308 I HN 7.908 - 308 I N 117.703 - 308 I CA 63.900 - 308 I C 178.666 - 308 I CB 36.356 - 309 Y HN 7.652 - 309 Y N 120.779 - 309 Y CA 62.075 - 309 Y CB 38.331 - 310 Q C 174.689 - 311 R HN 8.066 - 311 R N 117.849 - 311 R CA 56.601 - 311 R C 176.927 - 311 R CB 26.605 - 312 K HN 8.419 - 312 K N 114.396 - 312 K CA 56.055 - 312 K C 177.412 - 312 K CB 33.791 - 313 V HN 6.768 - 313 V N 119.596 - 313 V CA 61.981 - 313 V C 177.181 - 313 V CB 33.506 - 326 D HN 7.556 - 326 D N 119.818 - 326 D CA 54.900 - 326 D C 176.927 - 326 D CB 41.849 - 327 T HN 7.259 - 327 T N 109.934 - 327 T CA 59.586 - 327 T C 174.620 - 328 S HN 7.422 - 328 S N 116.954 - 328 S CA 55.525 - 328 S CB 61.611 - 330 F C 173.336 - 331 D HN 9.146 - 331 D N 122.068 - 331 D CA 52.559 - 331 D C 172.729 - 331 D CB 42.523 - 332 D HN 8.401 - 332 D N 116.637 - 332 D CA 52.403 - 332 D C 175.108 - 332 D CB 42.074 - 333 Y HN 8.459 - 333 Y N 116.585 - 333 Y CA 55.997 - 333 Y C 176.221 - 333 Y CB 39.154 - 334 E HN 8.423 - 334 E N 119.862 - 334 E CA 55.040 - 334 E C 173.882 - 334 E CB 36.570 - 341 S HN 8.384 - 341 S N 120.500 - 341 S CA 55.737 - 341 S C 175.570 - 341 S CB 65.279 - 343 N HN 7.955 - 343 N N 119.936 - 343 N CA 52.012 - 343 N C 173.626 - 343 N CB 42.074 - 345 K HN 8.938 - 345 K N 127.706 - 345 K CA 52.777 - 345 K C 177.147 - 345 K CB 32.368 - 346 C HN 9.392 - 346 C N 118.953 - 346 C CA 58.491 - 346 C C 175.950 - 346 C CB 26.953 - 347 G HN 8.504 - 347 G N 106.251 - 347 G CA 46.545 - 347 G C 177.734 - 348 K HN 8.274 - 348 K N 121.162 - 348 K CA 58.631 - 348 K C 179.941 - 348 K CB 31.919 - 349 E HN 9.564 - 349 E N 120.777 - 349 E CA 60.660 - 349 E CB 28.785 - 353 F C 179.670 - -S2 -3 0.425851077687 M -4 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0.873932879136 G -348 0.897701938714 K -349 0.921538224756 E -353 0.91190114759 F - -pH -6.00 diff --git a/train_model/shifts/6184.tab b/train_model/shifts/6184.tab deleted file mode 100644 index 6d365d6..0000000 --- a/train_model/shifts/6184.tab +++ /dev/null @@ -1,900 +0,0 @@ - -DATA SEQUENCE MSTAITRQIV LDTETTGMNQ IGAHYEGHKI IEIGAVEVVN RRLTGNNFHV -DATA SEQUENCE YLKPDRLVDP EAFGVHGIAD EFLLDKPTFA EVADEFMDYI RGAELVIHNA -DATA SEQUENCE AFDIGFMDYE FSLLKRDIPK TNTFCKVTDS LAVARKMFPG KRNSLDALCA -DATA SEQUENCE RYEIDNSKRT LHGALLDAQI LAEVYLAMTG GQTSMA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 7 R N 126.405 - 7 R HN 8.194 - 7 R CA 55.526 - 7 R CB 32.083 - 7 R C 174.212 - 8 Q N 125.687 - 8 Q HN 9.262 - 8 Q CA 54.140 - 8 Q CB 31.632 - 8 Q C 174.419 - 9 I N 123.535 - 9 I HN 9.115 - 9 I CA 58.110 - 9 I CB 38.449 - 9 I C 174.270 - 10 V N 130.765 - 10 V HN 8.961 - 10 V CA 61.302 - 10 V CB 31.145 - 10 V C 175.494 - 11 L N 128.875 - 11 L HN 8.393 - 11 L CA 54.759 - 11 L CB 47.831 - 11 L C 173.690 - 12 D N 122.831 - 12 D HN 9.298 - 12 D CA 53.761 - 12 D CB 44.155 - 12 D C 173.722 - 13 T N 115.441 - 13 T HN 8.142 - 13 T CA 60.432 - 13 T CB 72.734 - 13 T C 174.034 - 14 E N 117.144 - 14 E HN 8.520 - 14 E CA 53.863 - 14 E CB 31.780 - 14 E C 177.661 - 15 T N 112.621 - 15 T HN 9.014 - 15 T CA 60.906 - 15 T CB 73.623 - 15 T C 174.114 - 16 T N 108.509 - 16 T HN 8.895 - 16 T CA 64.462 - 16 T CB 69.711 - 16 T C 172.028 - 17 G N 105.794 - 17 G HN 7.568 - 17 G CA 44.068 - 17 G C 170.760 - 18 M N 114.660 - 18 M HN 7.819 - 18 M CA 55.000 - 18 M CB 34.183 - 18 M C 173.664 - 19 N N 120.153 - 19 N HN 8.998 - 19 N CA 52.311 - 19 N CB 39.947 - 20 Q CA 57.081 - 20 Q CB 29.099 - 21 I N 118.136 - 21 I HN 7.489 - 21 I CA 60.101 - 21 I CB 39.393 - 21 I C 175.447 - 22 G N 112.948 - 22 G HN 8.167 - 22 G CA 44.248 - 22 G C 176.098 - 23 A N 125.476 - 23 A HN 8.252 - 23 A CA 52.442 - 23 A CB 16.907 - 23 A C 181.151 - 24 H N 122.341 - 24 H HN 8.225 - 24 H CA 59.541 - 24 H CB 30.757 - 25 Y C 174.783 - 26 E N 121.447 - 26 E HN 5.545 - 26 E CA 58.958 - 26 E CB 29.114 - 26 E C 177.471 - 27 G N 112.690 - 27 G HN 8.088 - 27 G CA 45.905 - 27 G C 173.262 - 28 H N 121.893 - 28 H HN 8.437 - 28 H CA 57.352 - 28 H CB 35.922 - 28 H C 173.640 - 29 K N 114.647 - 29 K HN 8.485 - 29 K CA 52.916 - 29 K CB 34.715 - 29 K C 177.169 - 30 I N 122.429 - 30 I HN 9.606 - 30 I CA 63.298 - 30 I CB 38.253 - 30 I C 175.571 - 31 I N 118.493 - 31 I HN 8.869 - 31 I CA 61.070 - 31 I CB 39.037 - 31 I C 174.598 - 32 E N 124.057 - 32 E HN 7.506 - 32 E CA 55.955 - 32 E CB 33.078 - 32 E C 174.595 - 33 I N 125.021 - 33 I HN 8.478 - 33 I CA 61.224 - 33 I CB 41.783 - 33 I C 174.422 - 34 G N 115.583 - 34 G HN 9.154 - 34 G CA 43.860 - 34 G C 170.676 - 35 A N 126.377 - 35 A HN 9.486 - 35 A CA 51.027 - 35 A CB 23.588 - 35 A C 175.374 - 36 V N 114.628 - 36 V HN 8.827 - 36 V CA 58.618 - 36 V CB 35.196 - 36 V C 174.477 - 37 E N 122.754 - 37 E HN 6.455 - 37 E CA 56.196 - 37 E CB 32.922 - 37 E C 175.276 - 38 V N 131.077 - 38 V HN 9.512 - 38 V CA 61.093 - 38 V CB 34.317 - 38 V C 175.239 - 39 V N 126.499 - 39 V HN 8.848 - 39 V CA 61.537 - 39 V CB 34.790 - 39 V C 176.992 - 40 N N 129.433 - 40 N HN 9.377 - 40 N CA 54.489 - 40 N CB 36.629 - 40 N C 174.298 - 41 R N 107.339 - 41 R HN 8.830 - 41 R CA 58.487 - 41 R CB 26.183 - 41 R C 173.208 - 42 R N 118.232 - 42 R HN 7.598 - 42 R CA 54.426 - 42 R CB 32.511 - 42 R C 175.202 - 43 L N 126.192 - 43 L HN 8.667 - 43 L CA 56.143 - 43 L CB 40.291 - 43 L C 178.714 - 44 T N 115.718 - 44 T HN 7.787 - 44 T CA 62.731 - 44 T CB 69.913 - 44 T C 177.168 - 45 G N 112.520 - 45 G HN 9.847 - 45 G CA 45.111 - 45 G C 173.821 - 46 N N 120.813 - 46 N HN 7.954 - 46 N CA 52.445 - 46 N CB 36.396 - 46 N C 173.264 - 47 N N 124.493 - 47 N HN 7.638 - 47 N CA 52.490 - 47 N CB 41.402 - 47 N C 173.874 - 48 F N 122.709 - 48 F HN 9.072 - 48 F CA 57.853 - 48 F CB 43.819 - 49 H N 128.018 - 49 H HN 7.504 - 49 H CA 53.660 - 49 H CB 35.857 - 49 H C 172.670 - 50 V N 121.118 - 50 V HN 8.464 - 50 V CA 60.336 - 50 V CB 35.965 - 50 V C 172.677 - 51 Y N 120.371 - 51 Y HN 7.933 - 51 Y CA 57.585 - 51 Y CB 41.248 - 51 Y C 176.357 - 52 L N 120.579 - 52 L HN 8.226 - 52 L CA 52.215 - 52 L CB 44.750 - 52 L C 174.373 - 53 K N 121.673 - 53 K HN 8.194 - 53 K CA 53.715 - 53 K CB 33.794 - 55 D C 174.323 - 56 R N 111.840 - 56 R HN 7.142 - 56 R CA 54.742 - 56 R CB 29.800 - 56 R C 174.564 - 57 L N 120.858 - 57 L HN 8.619 - 57 L CA 54.601 - 57 L CB 41.498 - 57 L C 178.496 - 58 V N 126.368 - 58 V HN 10.658 - 58 V CA 63.747 - 58 V CB 33.946 - 58 V C 175.973 - 59 D N 129.700 - 59 D HN 9.221 - 59 D CA 53.394 - 59 D CB 42.606 - 60 P CA 65.658 - 60 P CB 30.973 - 60 P C 178.666 - 61 E N 119.003 - 61 E HN 9.108 - 61 E CA 59.345 - 61 E CB 29.132 - 61 E C 179.202 - 62 A N 124.863 - 62 A HN 7.463 - 62 A CA 54.581 - 62 A CB 18.307 - 62 A C 179.662 - 63 F N 119.656 - 63 F HN 7.955 - 64 G N 106.640 - 64 G HN 7.677 - 64 G CA 46.556 - 64 G C 173.117 - 65 V N 119.893 - 65 V HN 7.035 - 65 V CA 64.654 - 65 V CB 32.507 - 65 V C 177.075 - 66 H N 114.204 - 66 H HN 7.157 - 66 H CA 55.442 - 66 H CB 31.647 - 66 H C 177.315 - 67 G N 112.201 - 67 G HN 8.374 - 67 G CA 46.161 - 67 G C 174.349 - 68 I N 126.449 - 68 I HN 10.521 - 68 I CA 62.479 - 68 I CB 36.624 - 68 I C 173.177 - 69 A N 126.307 - 69 A HN 7.731 - 69 A CA 51.233 - 69 A CB 23.346 - 71 E CA 62.092 - 71 E CB 28.718 - 71 E C 177.809 - 72 F N 115.548 - 72 F HN 6.839 - 72 F CA 59.120 - 72 F CB 39.612 - 73 L N 116.987 - 73 L HN 7.210 - 73 L CA 54.903 - 73 L CB 41.509 - 73 L C 177.396 - 74 L N 115.572 - 74 L HN 6.754 - 74 L CA 57.973 - 74 L CB 41.670 - 74 L C 177.561 - 75 D N 116.465 - 75 D HN 7.709 - 75 D CA 52.739 - 75 D CB 40.144 - 75 D C 176.605 - 76 K N 121.445 - 76 K HN 7.056 - 76 K CA 52.908 - 76 K CB 29.244 - 77 P CA 62.180 - 77 P CB 31.930 - 77 P C 176.370 - 78 T N 109.358 - 78 T HN 8.362 - 78 T CA 60.637 - 78 T CB 72.097 - 79 F CA 62.528 - 80 A N 118.386 - 80 A HN 8.439 - 80 A CA 55.409 - 80 A CB 18.507 - 80 A C 179.991 - 81 E N 116.341 - 81 E HN 7.552 - 81 E CA 58.270 - 81 E CB 30.551 - 81 E C 177.503 - 82 V N 113.187 - 82 V HN 7.334 - 82 V CA 60.913 - 82 V CB 33.481 - 82 V C 176.070 - 83 A N 124.652 - 83 A HN 7.602 - 83 A CA 56.507 - 83 A CB 19.036 - 83 A C 178.340 - 84 D N 117.493 - 84 D HN 8.533 - 84 D CA 58.485 - 84 D CB 39.806 - 84 D C 178.042 - 85 E N 122.581 - 85 E HN 8.336 - 85 E CA 59.679 - 85 E CB 29.394 - 85 E C 179.669 - 86 F N 121.060 - 86 F HN 8.725 - 86 F CB 38.990 - 87 M N 118.811 - 87 M HN 8.872 - 87 M CA 60.055 - 87 M CB 32.680 - 87 M C 177.477 - 88 D N 117.728 - 88 D HN 8.081 - 88 D CA 57.018 - 88 D CB 40.269 - 88 D C 177.863 - 89 Y N 120.820 - 89 Y HN 7.521 - 89 Y CA 61.077 - 89 Y CB 38.087 - 90 I N 109.354 - 90 I HN 7.390 - 90 I CA 62.748 - 90 I CB 38.328 - 90 I C 176.243 - 91 R N 121.239 - 91 R HN 7.869 - 91 R CA 59.656 - 91 R CB 29.087 - 91 R C 177.732 - 92 G N 115.092 - 92 G HN 8.515 - 92 G CA 45.600 - 92 G C 173.762 - 93 A N 124.510 - 93 A HN 8.146 - 93 A CA 51.428 - 93 A CB 20.494 - 93 A C 176.105 - 94 E N 120.193 - 94 E HN 7.902 - 94 E CA 54.689 - 94 E CB 30.470 - 94 E C 174.895 - 95 L N 130.183 - 95 L HN 9.336 - 95 L CA 53.268 - 95 L CB 42.808 - 96 V N 126.759 - 96 V HN 8.984 - 96 V CA 61.721 - 96 V CB 32.758 - 96 V C 174.443 - 97 I N 124.082 - 97 I HN 8.208 - 97 I CA 59.643 - 97 I CB 43.287 - 97 I C 175.273 - 98 H N 133.600 - 98 H HN 9.121 - 98 H CA 58.191 - 98 H CB 30.808 - 98 H C 176.329 - 99 N N 126.793 - 99 N HN 8.292 - 99 N CA 53.760 - 99 N CB 36.122 - 99 N C 174.715 - 100 A N 119.495 - 100 A HN 6.759 - 100 A CA 55.338 - 100 A CB 19.634 - 100 A C 176.906 - 101 A N 117.130 - 101 A HN 8.690 - 101 A CA 55.288 - 101 A CB 17.952 - 101 A C 180.972 - 102 F N 119.832 - 102 F HN 7.891 - 102 F CA 60.518 - 102 F CB 38.835 - 103 D N 123.385 - 103 D HN 8.782 - 103 D CA 57.714 - 103 D CB 40.410 - 103 D C 178.889 - 104 I N 119.586 - 104 I HN 9.145 - 104 I CA 62.345 - 104 I CB 34.907 - 104 I C 177.852 - 105 G N 106.111 - 105 G HN 7.757 - 105 G CA 47.381 - 106 F CA 63.384 - 106 F CB 39.689 - 106 F C 177.727 - 107 M N 120.320 - 107 M HN 8.672 - 107 M CA 60.114 - 107 M CB 33.036 - 107 M C 176.221 - 108 D N 117.565 - 108 D HN 8.941 - 108 D CA 57.617 - 108 D CB 39.474 - 109 Y CA 59.852 - 109 Y CB 38.162 - 110 E N 121.228 - 110 E HN 8.238 - 110 E CA 59.571 - 110 E CB 26.461 - 110 E C 181.050 - 111 F N 118.702 - 111 F HN 8.920 - 111 F CA 60.655 - 111 F CB 37.693 - 111 F C 180.767 - 112 S N 119.856 - 112 S HN 8.518 - 112 S CA 61.897 - 112 S CB 62.511 - 112 S C 177.617 - 113 L N 124.729 - 113 L HN 7.661 - 113 L CA 56.597 - 113 L CB 41.184 - 113 L C 178.497 - 114 L N 115.571 - 114 L HN 7.444 - 114 L CA 55.648 - 114 L CB 40.482 - 114 L C 177.014 - 115 K N 113.772 - 115 K HN 7.761 - 115 K CA 57.300 - 115 K CB 28.683 - 115 K C 175.934 - 116 R N 118.669 - 116 R HN 8.642 - 116 R CA 55.082 - 116 R CB 32.034 - 116 R C 175.171 - 117 D N 118.997 - 117 D HN 8.442 - 117 D CA 55.282 - 117 D CB 39.207 - 117 D C 175.211 - 118 I N 122.430 - 118 I HN 7.615 - 118 I CA 59.794 - 118 I CB 38.764 - 119 P CA 62.228 - 119 P CB 32.488 - 119 P C 175.355 - 120 K N 116.853 - 120 K HN 8.180 - 120 K CA 56.938 - 120 K CB 32.154 - 121 T CA 67.910 - 121 T CB 68.514 - 121 T C 175.469 - 122 N N 116.860 - 122 N HN 8.866 - 122 N CA 54.236 - 122 N CB 37.178 - 122 N C 176.086 - 123 T N 110.557 - 123 T HN 8.173 - 123 T CA 63.245 - 123 T CB 70.399 - 124 F CA 56.567 - 124 F CB 39.291 - 125 C N 124.059 - 125 C HN 7.968 - 125 C CA 59.266 - 125 C CB 31.619 - 125 C C 173.437 - 126 K N 122.253 - 126 K HN 7.709 - 126 K CA 55.537 - 126 K CB 33.334 - 127 V N 125.994 - 127 V HN 8.562 - 127 V CA 62.955 - 127 V CB 33.427 - 127 V C 175.185 - 128 T N 130.811 - 128 T HN 9.765 - 128 T CA 62.017 - 128 T CB 70.331 - 128 T C 171.446 - 129 D N 125.895 - 129 D HN 8.496 - 129 D CA 51.321 - 129 D CB 41.949 - 129 D C 178.176 - 130 S N 122.499 - 130 S HN 8.816 - 130 S CA 62.469 - 130 S CB 62.016 - 130 S C 177.217 - 131 L N 126.506 - 131 L HN 8.395 - 131 L CA 57.654 - 131 L CB 40.152 - 131 L C 177.854 - 132 A N 122.956 - 132 A HN 6.799 - 132 A CA 54.874 - 132 A CB 17.683 - 132 A C 181.192 - 133 V N 118.878 - 133 V HN 7.497 - 133 V CA 66.562 - 133 V CB 31.857 - 133 V C 177.983 - 134 A N 123.154 - 134 A HN 8.101 - 134 A CA 55.954 - 134 A CB 18.183 - 135 R N 116.682 - 135 R HN 8.567 - 135 R CA 59.601 - 135 R CB 30.184 - 135 R C 178.277 - 136 K N 118.290 - 136 K HN 7.322 - 136 K CA 58.307 - 136 K CB 31.882 - 137 M N 118.453 - 137 M HN 7.611 - 137 M CA 58.208 - 137 M CB 33.258 - 137 M C 176.325 - 138 F N 118.047 - 138 F HN 8.461 - 140 G CA 45.691 - 140 G C 174.075 - 141 K N 118.939 - 141 K HN 7.242 - 141 K CA 53.776 - 141 K CB 33.240 - 143 N CA 54.133 - 143 N CB 40.339 - 143 N C 173.796 - 144 S N 111.434 - 144 S HN 6.915 - 144 S CA 57.591 - 144 S CB 64.246 - 144 S C 174.674 - 145 L N 123.003 - 145 L HN 9.050 - 145 L CA 58.785 - 145 L CB 40.910 - 145 L C 178.816 - 146 D N 117.051 - 146 D HN 8.594 - 146 D CA 57.254 - 146 D CB 39.665 - 146 D C 178.715 - 147 A N 125.143 - 147 A HN 7.465 - 147 A CA 54.724 - 147 A CB 18.199 - 147 A C 181.276 - 148 L N 121.026 - 148 L HN 8.356 - 148 L CA 57.960 - 148 L CB 41.984 - 148 L C 178.978 - 149 C N 118.150 - 149 C HN 8.562 - 149 C CA 64.399 - 149 C CB 25.962 - 149 C C 176.860 - 150 A N 120.936 - 150 A HN 7.336 - 150 A CA 54.663 - 150 A CB 17.410 - 150 A C 180.690 - 151 R N 120.497 - 151 R HN 7.750 - 151 R CA 59.228 - 151 R CB 29.623 - 152 Y N 114.998 - 152 Y HN 7.541 - 153 E CA 57.232 - 153 E CB 26.548 - 153 E C 175.516 - 154 I N 120.956 - 154 I HN 8.211 - 154 I CA 60.186 - 154 I CB 37.394 - 154 I C 175.456 - 162 H N 115.520 - 162 H HN 8.072 - 162 H CA 54.562 - 162 H CB 33.262 - 162 H C 175.654 - 163 G N 109.073 - 163 G HN 8.594 - 163 G CA 47.106 - 163 G C 175.137 - 164 A N 129.272 - 164 A HN 10.433 - 164 A CA 53.997 - 164 A CB 18.205 - 164 A C 179.323 - 165 L N 117.600 - 165 L HN 6.491 - 165 L CA 57.129 - 165 L CB 39.565 - 165 L C 176.671 - 166 L N 119.593 - 166 L HN 6.351 - 166 L CA 57.539 - 166 L CB 38.707 - 167 D N 118.136 - 167 D HN 7.489 - 167 D CA 57.763 - 167 D CB 39.410 - 167 D C 178.361 - 168 A N 123.417 - 168 A HN 8.083 - 168 A CA 55.392 - 168 A CB 16.982 - 168 A C 178.082 - 169 Q N 120.204 - 169 Q HN 7.950 - 169 Q CA 59.925 - 169 Q CB 27.947 - 169 Q C 177.795 - 170 I N 119.307 - 170 I HN 8.407 - 170 I CA 65.565 - 170 I CB 37.171 - 170 I C 178.149 - 171 L N 120.206 - 171 L HN 8.414 - 171 L CA 57.519 - 171 L CB 39.349 - 171 L C 177.797 - 172 A N 122.893 - 172 A HN 8.658 - 172 A CA 55.942 - 172 A CB 18.212 - 172 A C 179.077 - 173 E N 117.402 - 173 E HN 7.828 - 173 E CA 60.465 - 173 E CB 29.040 - 173 E C 180.758 - 174 V N 122.604 - 174 V HN 8.661 - 174 V CA 66.549 - 174 V CB 31.938 - 174 V C 176.783 - 175 Y N 123.253 - 175 Y HN 9.757 - 175 Y CA 62.464 - 175 Y CB 38.095 - 176 L N 121.625 - 176 L HN 8.590 - 176 L CA 57.979 - 176 L CB 40.619 - 176 L C 179.301 - 177 A N 123.980 - 177 A HN 7.514 - 177 A CA 55.086 - 177 A CB 16.601 - 178 M N 118.386 - 178 M HN 8.439 - 178 M CA 58.874 - 178 M CB 34.622 - 178 M C 177.701 - 179 T N 105.204 - 179 T HN 7.263 - 179 T CA 61.474 - 179 T CB 69.969 - 179 T C 175.443 - -S2 -7 0.869339512504 R -8 0.871757753333 Q -9 0.88037996215 I -10 0.881522485655 V -11 0.884799532828 L -12 0.879176516809 D -13 0.86848672699 T -14 0.866452076937 E -15 0.874126803491 T -16 0.889576002545 T -17 0.884092939773 G -18 0.857829392186 M -19 0.827583435723 N -20 0.812544601315 Q -21 0.82036331688 I -22 0.847104426456 G -23 0.878280695946 A -24 0.907026507879 H -25 0.911466118219 Y -26 0.904435254132 E -27 0.888042426127 G -28 0.882328872118 H -29 0.868205917867 K -30 0.847605466076 I -31 0.829412971333 I -32 0.837279400509 E -33 0.864888202524 I -34 0.897768603646 G -35 0.910205247284 A -36 0.910120488857 V -37 0.890989004981 E -38 0.877344690761 V -39 0.875676903725 V -40 0.887624332102 N -41 0.894032948437 R -42 0.866027003781 R -43 0.821056973549 L -44 0.795150588497 T -45 0.797430669711 G -46 0.82238411114 N -47 0.848982083678 N -48 0.876428569368 F -49 0.895078127388 H -50 0.897597467002 V -51 0.875813169285 Y -52 0.864973092641 L -53 0.842646629946 K -55 0.844458304093 D -56 0.860470507125 R -57 0.862229116828 L -58 0.879116837478 V -59 0.891781209944 D -60 0.900580651185 P -61 0.898823866364 E -62 0.874686430015 A -63 0.847248429402 F -64 0.837394368693 G -65 0.837853042605 V -66 0.860938592855 H -67 0.872369928251 G -68 0.902600331575 I -69 0.918860201876 A -71 0.918948746736 E -72 0.885863501517 F -73 0.853678384012 L -74 0.847089950443 L -75 0.849156376617 D -76 0.856322686282 K -77 0.852587750383 P -78 0.867222169111 T -79 0.883199669289 F -80 0.88608903396 A -81 0.877059858041 E -82 0.878378378208 V -83 0.895453849847 A -84 0.916933264341 D -85 0.921900826056 E -86 0.921790903919 F -87 0.915957581003 M -88 0.907278959207 D -89 0.88753233009 Y -90 0.854430009693 I -91 0.827218237733 R -92 0.78792584377 G -93 0.792627040472 A -94 0.804858964025 E -95 0.846146184461 L -96 0.864542557206 V -97 0.871768295944 I -98 0.87693059593 H -99 0.87625261023 N -100 0.889227450069 A -101 0.904921032915 A -102 0.915887587457 F -103 0.916225420932 D -104 0.906304107643 I -105 0.900655821333 G -106 0.903486845648 F -107 0.905176936646 M -108 0.916026067747 D -109 0.920537218258 Y -110 0.932883401314 E -111 0.924966163303 F -112 0.895794315692 S -113 0.85479274759 L -114 0.827108898882 L -115 0.818316923568 K -116 0.792906279023 R -117 0.77148783454 D -118 0.741640710388 I -119 0.776567967632 P -120 0.808921148446 K -121 0.854024679351 T -122 0.809641376528 N -123 0.780519212849 T -124 0.7588796544 F -125 0.774489560485 C -126 0.7973893295 K -127 0.831089484911 V -128 0.875186651165 T -129 0.898882145718 D -130 0.909690080854 S -131 0.906054916946 L -132 0.910629140807 A -133 0.906256059804 V -134 0.90093979207 A -135 0.886752363881 R -136 0.86473410382 K -137 0.834491906363 M -138 0.772525487706 F -140 0.756464364321 G -141 0.811742795118 K -143 0.853583827535 N -144 0.866300748285 S -145 0.89158616328 L -146 0.907353995485 D -147 0.911104062924 A -148 0.91087401927 L -149 0.916700789004 C -150 0.915097554677 A -151 0.900157518163 R -152 0.871579432869 Y -153 0.827481795553 E -154 0.791240402927 I -162 0.852769312067 H -163 0.865444045971 G -164 0.88774199711 A -165 0.909102270152 L -166 0.921759993632 L -167 0.921480624532 D -168 0.908554922057 A -169 0.900213323336 Q -170 0.893385256903 I -171 0.900095448908 L -172 0.907005441004 A -173 0.919491545082 E -174 0.91821654823 V -175 0.914330367305 Y -176 0.898588681759 L -177 0.874427304938 A -178 0.840547396191 M -179 0.821601757796 T - -pH -7.00 diff --git a/train_model/shifts/6193.tab b/train_model/shifts/6193.tab deleted file mode 100644 index 9db14b4..0000000 --- a/train_model/shifts/6193.tab +++ /dev/null @@ -1,754 +0,0 @@ -REMARK 5 F HN 7.995 38.670 16.249 -REMARK 5 F N 120.623 38.670 16.249 -REMARK 5 F CA 57.196 38.670 16.249 -REMARK 5 F HA 4.701 38.670 16.249 -REMARK 5 F C 174.983 38.670 16.249 -REMARK 5 F CB 39.292 38.670 16.249 -REMARK 6 L HN 8.099 37.800 16.249 -REMARK 6 L N 124.926 37.800 16.249 -REMARK 6 L CA 54.827 37.800 16.249 -REMARK 6 L HA 4.366 37.800 16.249 -REMARK 6 L C 177.098 37.800 16.249 -REMARK 6 L CB 42.279 37.800 16.249 -REMARK 7 G HN 7.846 37.097 16.249 -REMARK 7 G N 109.316 37.097 16.249 -REMARK 7 G CA 44.952 37.097 16.249 -REMARK 7 G HA2 3.768 37.097 16.249 -REMARK 7 G C 173.882 37.097 16.249 -REMARK 8 E HN 8.276 35.953 16.249 -REMARK 8 E N 120.819 35.953 16.249 -REMARK 8 E CA 56.716 35.953 16.249 -REMARK 8 E HA 4.289 35.953 16.249 -REMARK 8 E C 176.925 35.953 16.249 -REMARK 8 E CB 30.177 35.953 16.249 -REMARK 9 E HN 8.630 28.353 16.249 -REMARK 9 E N 120.867 28.353 16.249 -REMARK 9 E CA 56.813 28.353 16.249 -REMARK 9 E HA 4.265 28.353 16.249 -REMARK 9 E C 175.971 28.353 16.249 -REMARK 9 E CB 29.961 28.353 16.249 - -DATA SEQUENCE GSPEFLGEED IPREPRRIVI HRGSTGLGFN IVGGEDGEGI FISFILAGGP -DATA SEQUENCE ADLSGELRKG DQILSVNGVD LRNASHEQAA IALKNAGQTV TIIAQYKPEE -DATA SEQUENCE YSRFEANSR - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 S CA 58.815 - 2 S HA 4.443 - 2 S CB 59.107 - 3 P CA 63.382 - 3 P HA 4.438 - 3 P C 176.501 - 3 P CB 31.831 - 4 E HN 8.292 - 4 E N 120.623 - 4 E CA 56.686 - 4 E HA 4.175 - 4 E C 175.742 - 4 E CB 30.064 - 10 D HN 8.214 - 10 D N 120.395 - 10 D CA 53.992 - 10 D HA 4.651 - 10 D C 175.295 - 10 D CB 40.834 - 11 I HN 7.590 - 11 I N 122.963 - 11 I CA 58.230 - 11 I HA 4.330 - 11 I CB 38.740 - 12 P CA 63.340 - 12 P HA 4.530 - 12 P C 177.594 - 12 P CB 32.453 - 13 R HN 8.819 - 13 R N 119.902 - 13 R CA 55.077 - 13 R HA 4.663 - 13 R C 175.177 - 13 R CB 30.391 - 13 R CG 27.384 - 14 E HN 7.642 - 14 E N 119.856 - 14 E CA 55.176 - 14 E HA 4.712 - 15 P CA 63.297 - 15 P HA 4.681 - 15 P C 175.791 - 15 P CB 31.330 - 16 R HN 9.280 - 16 R N 122.603 - 16 R CA 54.259 - 16 R HA 4.777 - 16 R C 175.815 - 16 R CB 31.712 - 16 R CG 25.315 - 17 R HN 8.319 - 17 R N 122.380 - 17 R CA 55.281 - 17 R HA 4.969 - 17 R C 175.335 - 17 R CB 31.447 - 17 R CG 26.850 - 18 I HN 9.464 - 18 I N 130.959 - 18 I CA 60.915 - 18 I HA 4.325 - 18 I C 173.250 - 18 I CB 42.539 - 19 V HN 8.577 - 19 V N 127.654 - 19 V CA 61.006 - 19 V HA 4.951 - 19 V C 175.680 - 19 V CB 32.674 - 20 I HN 8.914 - 20 I N 125.962 - 20 I CA 58.527 - 20 I HA 4.508 - 20 I C 173.460 - 20 I CB 41.201 - 21 H HN 8.508 - 21 H N 124.878 - 21 H CA 54.267 - 21 H HA 5.285 - 21 H C 174.570 - 21 H CB 30.081 - 22 R HN 6.634 - 22 R N 109.125 - 22 R CA 57.581 - 22 R HA 3.810 - 22 R C 175.248 - 22 R CB 31.602 - 23 G HN 7.696 - 23 G N 112.776 - 23 G CA 44.460 - 23 G HA2 4.497 - 23 G HA3 3.821 - 24 S CA 60.696 - 24 S HA 4.327 - 24 S CB 62.782 - 25 T HN 7.938 - 25 T N 110.340 - 25 T CA 56.590 - 25 T HA 4.587 - 25 T C 175.728 - 25 T CB 69.022 - 26 G HN 7.655 - 26 G N 109.316 - 26 G CA 44.826 - 26 G HA2 4.343 - 26 G HA3 3.620 - 26 G C 174.014 - 27 L HN 8.799 - 27 L N 120.989 - 27 L CA 55.337 - 27 L HA 4.166 - 27 L C 176.764 - 27 L CB 42.382 - 28 G HN 8.358 - 28 G N 102.825 - 28 G CA 45.985 - 28 G HA2 4.072 - 28 G HA3 3.704 - 28 G C 175.153 - 29 F HN 7.082 - 29 F N 114.935 - 29 F CA 55.985 - 29 F HA 5.419 - 29 F C 172.272 - 29 F CB 41.065 - 30 N HN 8.653 - 30 N N 118.802 - 30 N CA 50.989 - 30 N HA 5.374 - 30 N C 174.432 - 30 N CB 41.130 - 30 N CG 175.957 - 31 I HN 8.297 - 31 I N 111.612 - 31 I CA 58.616 - 31 I HA 5.908 - 31 I C 175.719 - 31 I CB 42.713 - 32 V HN 9.100 - 32 V N 116.066 - 32 V CA 59.481 - 32 V HA 4.731 - 32 V C 173.421 - 32 V CB 36.190 - 33 G HN 8.315 - 33 G N 107.674 - 33 G CA 43.995 - 33 G HA2 4.897 - 33 G HA3 4.033 - 33 G C 175.094 - 34 G HN 8.225 - 34 G N 107.435 - 34 G CA 45.694 - 34 G HA2 4.056 - 34 G HA3 3.922 - 34 G C 175.098 - 35 E HN 8.963 - 35 E N 122.400 - 35 E CA 56.551 - 35 E HA 4.522 - 35 E C 176.733 - 35 E CB 30.131 - 36 D HN 9.140 - 36 D N 121.496 - 36 D CA 54.666 - 36 D HA 4.551 - 36 D C 176.265 - 36 D CB 40.453 - 37 G HN 8.319 - 37 G N 107.271 - 37 G CA 46.138 - 37 G HA2 3.903 - 37 G HA3 3.621 - 37 G C 175.278 - 38 E HN 8.457 - 38 E N 119.066 - 38 E CA 57.191 - 38 E HA 4.406 - 38 E C 176.298 - 38 E CB 29.709 - 39 G HN 8.245 - 39 G N 108.874 - 39 G CA 44.123 - 39 G HA2 4.101 - 39 G HA3 3.490 - 39 G C 171.253 - 40 I HN 8.279 - 40 I N 119.315 - 40 I CA 56.867 - 40 I HA 4.776 - 40 I C 174.639 - 40 I CB 36.565 - 41 F HN 8.892 - 41 F N 123.796 - 41 F CA 55.078 - 41 F HA 5.607 - 41 F C 175.509 - 41 F CB 43.980 - 42 I HN 8.826 - 42 I N 120.118 - 42 I CA 61.164 - 42 I HA 4.500 - 42 I C 175.114 - 42 I CB 36.467 - 43 S HN 8.558 - 43 S N 121.124 - 43 S CA 57.208 - 43 S HA 4.896 - 43 S C 175.269 - 43 S CB 65.560 - 44 F HN 7.098 - 44 F N 121.505 - 44 F CA 58.333 - 44 F HA 4.634 - 44 F C 172.715 - 44 F CB 42.697 - 45 I HN 7.899 - 45 I N 127.755 - 45 I CA 58.922 - 45 I HA 4.184 - 45 I C 173.471 - 45 I CB 38.480 - 46 L HN 7.374 - 46 L N 127.444 - 46 L CA 54.900 - 46 L HA 4.034 - 46 L C 176.912 - 46 L CB 42.489 - 47 A HN 8.867 - 47 A N 121.110 - 47 A CA 53.536 - 47 A HA 4.134 - 47 A C 178.985 - 47 A CB 17.480 - 48 G HN 10.470 - 48 G N 114.217 - 48 G CA 45.134 - 48 G HA2 4.063 - 48 G HA3 3.531 - 48 G C 174.191 - 49 G HN 7.600 - 49 G N 106.316 - 49 G CA 45.111 - 49 G HA2 4.386 - 49 G HA3 3.659 - 50 P CA 65.780 - 50 P HA 4.266 - 50 P C 178.968 - 50 P CB 32.107 - 51 A HN 7.404 - 51 A N 118.124 - 51 A CA 54.263 - 51 A HA 4.247 - 51 A C 179.314 - 51 A CB 18.838 - 52 D HN 8.738 - 52 D N 123.796 - 52 D CA 56.507 - 52 D HA 4.325 - 52 D C 177.489 - 52 D CB 42.555 - 53 L HN 8.173 - 53 L N 117.514 - 53 L CA 56.980 - 53 L HA 4.047 - 53 L C 179.134 - 53 L CB 41.217 - 54 S HN 7.633 - 54 S N 112.736 - 54 S CA 59.828 - 54 S HA 4.410 - 54 S C 176.080 - 54 S CB 63.218 - 55 G HN 7.440 - 55 G N 107.801 - 55 G CA 46.406 - 55 G HA2 3.869 - 55 G C 174.660 - 56 E HN 7.671 - 56 E N 118.097 - 56 E CA 57.487 - 56 E HA 4.306 - 56 E C 175.947 - 56 E CB 32.666 - 57 L HN 7.839 - 57 L N 119.816 - 57 L CA 53.894 - 57 L HA 4.220 - 57 L C 175.169 - 57 L CB 44.796 - 58 R HN 9.202 - 58 R N 121.475 - 58 R CA 53.442 - 58 R HA 4.401 - 58 R C 174.806 - 58 R CB 33.624 - 58 R CG 25.631 - 59 K HN 8.100 - 59 K N 120.490 - 59 K CA 57.203 - 59 K HA 3.744 - 59 K C 177.089 - 59 K CB 31.654 - 60 G HN 8.351 - 60 G N 114.723 - 60 G CA 44.843 - 60 G HA2 3.859 - 60 G HA3 2.697 - 60 G C 172.828 - 61 D HN 7.748 - 61 D N 119.012 - 61 D CA 55.451 - 61 D HA 5.181 - 61 D C 175.920 - 61 D CB 41.996 - 62 Q HN 9.279 - 62 Q N 123.521 - 62 Q CA 53.465 - 62 Q HA 4.550 - 62 Q C 176.754 - 62 Q CB 29.210 - 62 Q CG 33.194 - 63 I HN 8.421 - 63 I N 125.217 - 63 I CA 60.951 - 63 I HA 3.924 - 63 I C 174.251 - 63 I CB 37.401 - 64 L HN 9.157 - 64 L N 128.316 - 64 L CA 56.060 - 64 L HA 4.202 - 64 L C 177.550 - 64 L CB 41.027 - 65 S HN 7.497 - 65 S N 108.925 - 65 S CA 56.904 - 65 S HA 5.198 - 65 S C 172.791 - 65 S CB 65.085 - 66 V HN 7.903 - 66 V N 118.519 - 66 V CA 60.104 - 66 V HA 4.670 - 66 V C 174.236 - 66 V CB 34.728 - 67 N HN 9.765 - 67 N N 129.160 - 67 N CA 53.884 - 67 N HA 4.457 - 67 N C 174.697 - 67 N CB 35.883 - 67 N CG 176.495 - 68 G HN 8.413 - 68 G N 102.663 - 68 G CA 45.063 - 68 G HA2 4.010 - 68 G HA3 3.392 - 68 G C 173.664 - 69 V HN 8.133 - 69 V N 124.337 - 69 V CA 62.468 - 69 V HA 3.934 - 69 V C 174.930 - 69 V CB 31.508 - 70 D HN 8.452 - 70 D N 127.542 - 70 D CA 54.906 - 70 D HA 4.382 - 70 D C 176.600 - 70 D CB 41.318 - 71 L HN 8.782 - 71 L N 127.686 - 71 L CA 53.127 - 71 L HA 4.677 - 71 L C 178.833 - 71 L CB 42.766 - 72 R HN 8.644 - 72 R N 124.838 - 72 R CA 60.857 - 72 R HA 3.943 - 72 R C 175.303 - 72 R CB 29.742 - 72 R CG 28.667 - 73 N HN 8.388 - 73 N N 113.996 - 73 N CA 51.609 - 73 N HA 5.017 - 73 N C 174.378 - 73 N CB 39.162 - 73 N CG 177.517 - 74 A HN 6.678 - 74 A N 122.198 - 74 A CA 51.806 - 74 A HA 4.425 - 74 A C 176.816 - 74 A CB 20.755 - 75 S HN 8.141 - 75 S N 114.219 - 75 S CA 56.284 - 75 S HA 5.070 - 75 S C 175.100 - 75 S CB 65.405 - 76 H HN 8.902 - 76 H N 121.365 - 76 H CA 61.158 - 76 H HA 3.876 - 76 H C 176.858 - 76 H CB 29.414 - 77 E HN 8.578 - 77 E N 117.468 - 77 E CA 59.456 - 77 E HA 4.099 - 77 E C 178.631 - 77 E CB 29.399 - 78 Q HN 7.612 - 78 Q N 117.484 - 78 Q CA 58.461 - 78 Q HA 3.945 - 78 Q C 179.459 - 78 Q CB 28.441 - 78 Q CG 33.969 - 79 A HN 8.257 - 79 A N 122.397 - 79 A CA 54.630 - 79 A HA 3.993 - 79 A C 177.699 - 79 A CB 19.154 - 80 A HN 8.511 - 80 A N 120.284 - 80 A CA 55.201 - 80 A HA 3.965 - 80 A C 181.413 - 80 A CB 17.488 - 81 I HN 8.035 - 81 I N 120.066 - 81 I CA 64.496 - 81 I HA 3.694 - 81 I C 177.204 - 81 I CB 37.867 - 82 A HN 7.767 - 82 A N 122.752 - 82 A CA 54.808 - 82 A HA 4.118 - 82 A C 180.896 - 82 A CB 17.468 - 83 L HN 8.123 - 83 L N 116.180 - 83 L CA 57.880 - 83 L HA 3.886 - 83 L C 178.498 - 83 L CB 41.217 - 84 K HN 7.867 - 84 K N 121.287 - 84 K CA 59.116 - 84 K HA 4.093 - 84 K C 178.271 - 84 K CB 32.197 - 85 N HN 7.886 - 85 N N 115.374 - 85 N CA 53.183 - 85 N HA 4.751 - 85 N C 175.494 - 85 N CB 38.205 - 85 N CG 176.453 - 86 A HN 6.867 - 86 A N 120.578 - 86 A CA 53.259 - 86 A HA 4.229 - 86 A C 175.900 - 86 A CB 20.020 - 87 G HN 7.886 - 87 G N 104.202 - 87 G CA 44.182 - 87 G HA2 4.089 - 87 G HA3 3.625 - 87 G C 174.811 - 88 Q HN 8.554 - 88 Q N 118.755 - 88 Q CA 58.019 - 88 Q HA 4.158 - 88 Q C 175.757 - 88 Q CB 29.357 - 88 Q CG 33.884 - 89 T HN 7.750 - 89 T N 115.126 - 89 T CA 62.062 - 89 T HA 4.652 - 89 T C 173.231 - 89 T CB 69.378 - 90 V HN 9.002 - 90 V N 128.793 - 90 V CA 61.394 - 90 V HA 4.449 - 90 V C 173.745 - 90 V CB 33.375 - 91 T HN 9.041 - 91 T N 123.677 - 91 T CA 62.100 - 91 T HA 4.847 - 91 T C 174.387 - 91 T CB 68.222 - 92 I HN 9.801 - 92 I N 132.858 - 92 I CA 59.348 - 92 I HA 4.743 - 92 I C 174.410 - 92 I CB 41.688 - 93 I HN 7.745 - 93 I N 125.476 - 93 I CA 58.956 - 93 I HA 5.221 - 93 I C 174.844 - 93 I CB 35.494 - 94 A HN 8.849 - 94 A N 130.459 - 94 A CA 49.111 - 94 A HA 5.548 - 94 A C 174.985 - 94 A CB 22.852 - 95 Q HN 8.752 - 95 Q N 119.286 - 95 Q CA 54.502 - 95 Q HA 4.484 - 95 Q C 173.463 - 95 Q CB 32.559 - 96 Y HN 9.038 - 96 Y N 130.998 - 96 Y CA 59.487 - 96 Y HA 5.123 - 96 Y C 174.848 - 96 Y CB 37.997 - 97 K HN 7.740 - 97 K N 129.397 - 97 K CA 54.140 - 97 K HA 4.912 - 98 P CA 64.915 - 98 P HA 4.094 - 98 P C 179.103 - 98 P CB 30.920 - 99 E HN 8.603 - 99 E N 119.865 - 99 E CA 60.030 - 99 E HA 4.088 - 99 E C 179.132 - 99 E CB 27.554 - 100 E HN 8.322 - 100 E N 122.253 - 100 E CA 59.426 - 100 E HA 4.032 - 100 E C 178.350 - 100 E CB 28.983 - 101 Y HN 8.238 - 101 Y N 119.426 - 101 Y CA 60.034 - 101 Y HA 3.337 - 101 Y C 176.159 - 101 Y CB 38.492 - 102 S HN 7.570 - 102 S N 112.570 - 102 S CA 61.309 - 102 S HA 3.964 - 102 S C 175.795 - 102 S CB 62.710 - 103 R HN 7.007 - 103 R N 120.701 - 103 R CA 58.232 - 103 R HA 3.973 - 103 R C 175.162 - 103 R CB 29.347 - 103 R CG 26.668 - 104 F HN 7.621 - 104 F N 118.372 - 104 F CA 59.514 - 104 F HA 4.249 - 104 F C 176.986 - 104 F CB 38.058 - 105 E HN 7.433 - 105 E N 119.647 - 105 E CA 57.151 - 105 E HA 4.074 - 105 E C 176.579 - 105 E CB 29.815 - 106 A HN 7.719 - 106 A N 122.640 - 106 A CA 53.104 - 106 A HA 4.214 - 106 A C 177.759 - 106 A CB 18.568 - 107 N HN 7.926 - 107 N N 116.468 - 107 N CA 53.186 - 107 N HA 4.732 - 107 N C 174.950 - 107 N CB 38.702 - 107 N CG 176.906 - 108 S HN 7.831 - 108 S N 115.717 - 108 S CA 58.189 - 108 S HA 4.451 - 108 S C 173.270 - 108 S CB 63.706 - 109 R HN 7.627 - 109 R N 127.647 - 109 R CA 57.304 - 109 R HA 4.200 - 109 R C 175.178 - 109 R CB 31.255 - 109 R CG 26.978 - -S2 -2 0.150385641805 S -3 0.197136395977 P -4 0.271377840827 E -10 0.65208731695 D -11 0.666116376945 I -12 0.683338206424 P -13 0.721664440361 R -14 0.750268160963 E -15 0.779371331774 P -16 0.810292664618 R -17 0.837068931846 R -18 0.866619994084 I -19 0.87217547244 V -20 0.879092353643 I -21 0.86498552979 H -22 0.86399507699 R -23 0.854264705418 G -24 0.850611174403 S -25 0.828011572051 T -26 0.773054348488 G -27 0.772573409846 L -28 0.795005900167 G -29 0.876744000197 F -30 0.909680936612 N -31 0.926634239696 I -32 0.900177656156 V -33 0.813154020265 G -34 0.71887143953 G -35 0.671898494531 E -36 0.66136789462 D -37 0.689843759531 G -38 0.73370792804 E -39 0.807360715798 G -40 0.868891395383 I -41 0.879812937209 F -42 0.855158414109 I -43 0.840671278117 S -44 0.820082183354 F -45 0.80604720833 I -46 0.769721352586 L -47 0.76658835511 A -48 0.782972916389 G -49 0.819099971163 G -50 0.847276566278 P -51 0.861243812116 A -52 0.866144914831 D -53 0.826876938881 L -54 0.770870649395 S -55 0.744115160141 G -56 0.757922707251 E -57 0.797382488103 L -58 0.82423094682 R -59 0.834030931074 K -60 0.84794867977 G -61 0.84633155943 D -62 0.826670567483 Q -63 0.815797352059 I -64 0.824488695679 L -65 0.859132724682 S -66 0.861740579425 V -67 0.826952590137 N -68 0.794531888545 G -69 0.792761298255 V -70 0.827187076735 D -71 0.853504586366 L -72 0.857080025457 R -73 0.840170846902 N -74 0.850096438716 A -75 0.87156943853 S -76 0.905545435944 H -77 0.901919082362 E -78 0.89326439778 Q -79 0.871652511662 A -80 0.872814601137 A -81 0.869529085522 I -82 0.87382122473 A -83 0.843609068148 L -84 0.811691383911 K -85 0.771877411284 N -86 0.766244487203 A -87 0.753775775831 G -88 0.774974128066 Q -89 0.788626116529 T -90 0.838230814565 V -91 0.86825142676 T -92 0.905298336732 I -93 0.914021523621 I -94 0.915413386762 A -95 0.890307360174 Q -96 0.871278405499 Y -97 0.860025371152 K -98 0.867361584335 P -99 0.880004063256 E -100 0.886505376074 E -101 0.883916862087 Y -102 0.870145650215 S -103 0.844961119742 R -104 0.804059639676 F -105 0.721233572921 E -106 0.631994072444 A -107 0.534989404666 N -108 0.470276857086 S -109 0.43667641226 R - -pH -5.00 diff --git a/train_model/shifts/6197.tab b/train_model/shifts/6197.tab deleted file mode 100644 index b5a89bf..0000000 --- a/train_model/shifts/6197.tab +++ /dev/null @@ -1,474 +0,0 @@ -REMARK 2 K CA 56.019 40.313 19.060 -REMARK 2 K CB 33.025 40.313 19.060 -REMARK 2 K CG 24.538 40.313 19.060 -REMARK 2 K C 175.961 40.313 19.060 -REMARK 2 K HA 4.347 40.313 19.060 -REMARK 2 K HN 8.255 40.313 19.060 -REMARK 2 K N 123.307 40.313 19.060 -REMARK 62 K CA 55.135 35.360 19.060 -REMARK 62 K CB 33.357 35.360 19.060 -REMARK 62 K CG 24.393 35.360 19.060 -REMARK 62 K C 176.047 35.360 19.060 -REMARK 62 K HA 4.116 35.360 19.060 -REMARK 62 K HN 7.987 35.360 19.060 -REMARK 62 K N 129.844 35.360 19.060 -REMARK 63 D CA 54.540 43.550 19.060 -REMARK 63 D CB 41.346 43.550 19.060 -REMARK 63 D HA 4.380 43.550 19.060 -REMARK 63 D HN 7.865 43.550 19.060 -REMARK 63 D N 123.049 43.550 19.060 -REMARK 64 T CA 61.817 45.153 19.060 -REMARK 64 T CB 69.411 45.153 19.060 -REMARK 64 T HA 4.268 45.153 19.060 -REMARK 65 R CA 56.818 42.100 19.060 -REMARK 65 R CB 30.459 42.100 19.060 -REMARK 65 R HA 4.317 42.100 19.060 -REMARK 66 N CA 53.382 33.430 19.060 -REMARK 66 N CG 177.040 33.430 19.060 -REMARK 66 N C 176.661 33.430 19.060 -REMARK 66 N HA 4.772 33.430 19.060 -REMARK 66 N CB 38.763 33.430 19.060 - -DATA SEQUENCE GKDPKFEAAY DFPGSGSSSE LPLKKGDIVF ISRDEPSGWS LAKLLDGSKE -DATA SEQUENCE GWVPTAYMTP YKDTRNTVPV -DATA SEQUENCE GWVPTAYMTP YKDTRNTVPV - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 G C 174.933 - 3 D CA 52.788 - 3 D CB 41.023 - 3 D HA 4.948 - 3 D HN 8.090 - 3 D N 124.083 - 4 P CA 62.941 - 4 P CB 32.348 - 4 P CG 27.771 - 4 P C 175.834 - 4 P HA 4.636 - 5 K CA 55.255 - 5 K CB 35.335 - 5 K CG 26.336 - 5 K C 176.597 - 5 K HA 5.258 - 5 K HN 8.235 - 5 K N 119.258 - 6 F CA 56.746 - 6 F CB 44.633 - 6 F C 172.402 - 6 F HA 4.988 - 6 F HN 9.553 - 6 F N 122.875 - 7 E CA 52.765 - 7 E CB 34.610 - 7 E CG 36.281 - 7 E C 176.193 - 7 E HA 5.470 - 7 E HN 9.761 - 7 E N 121.003 - 8 A CA 52.206 - 8 A CB 18.401 - 8 A C 178.252 - 8 A HA 4.912 - 8 A HN 8.969 - 8 A N 127.927 - 9 A CA 53.151 - 9 A CB 19.125 - 9 A C 175.021 - 9 A HA 4.161 - 9 A HN 9.879 - 9 A N 131.911 - 10 Y CA 54.534 - 10 Y CB 42.411 - 10 Y C 173.754 - 10 Y HA 4.517 - 10 Y HN 7.253 - 10 Y N 113.233 - 11 D CA 55.671 - 11 D CB 42.017 - 11 D C 175.720 - 11 D HA 4.483 - 11 D HN 8.364 - 11 D N 117.899 - 12 F CA 53.753 - 12 F CB 41.493 - 12 F HA 5.645 - 12 F HN 9.117 - 12 F N 120.773 - 13 P CA 63.649 - 13 P CB 32.281 - 13 P CG 26.900 - 13 P C 177.984 - 13 P HA 4.428 - 14 G CA 45.166 - 14 G HA2 3.376 - 14 G HA3 3.664 - 14 G HN 6.299 - 14 G N 104.040 - 15 S CA 58.083 - 15 S CB 65.373 - 15 S C 175.836 - 15 S HA 4.547 - 15 S HN 10.017 - 15 S N 116.362 - 16 G CA 45.548 - 16 G C 174.571 - 16 G HA2 4.333 - 16 G HA3 3.695 - 16 G HN 8.838 - 16 G N 113.827 - 17 S CA 57.278 - 17 S CB 63.740 - 17 S C 175.196 - 17 S HA 4.558 - 17 S HN 7.350 - 17 S N 114.973 - 18 S CA 59.147 - 18 S CB 63.571 - 18 S HA 4.691 - 18 S HN 8.109 - 18 S N 115.392 - 19 S CA 58.884 - 19 S CB 63.886 - 19 S C 174.647 - 19 S HA 4.388 - 20 E CA 55.552 - 20 E CB 32.065 - 20 E C 175.678 - 20 E HA 5.109 - 20 E HN 7.268 - 20 E N 121.616 - 20 E CG 36.660 - 21 L CA 51.368 - 21 L CB 44.034 - 21 L CG 26.777 - 21 L HA 4.931 - 21 L HN 8.304 - 21 L N 126.096 - 22 P CA 63.090 - 22 P CB 32.188 - 22 P CG 28.201 - 22 P C 177.132 - 22 P HA 4.591 - 23 L CA 53.325 - 23 L CB 48.157 - 23 L CG 25.646 - 23 L C 177.180 - 23 L HA 4.929 - 23 L HN 8.858 - 23 L N 120.680 - 24 K CA 53.712 - 24 K CB 33.827 - 24 K CG 24.523 - 24 K C 175.584 - 24 K HA 4.767 - 24 K HN 9.139 - 24 K N 125.382 - 25 K CA 58.967 - 25 K CB 32.508 - 25 K CG 24.604 - 25 K C 177.762 - 25 K HA 3.446 - 25 K HN 8.998 - 25 K N 122.871 - 26 G CA 44.605 - 26 G C 174.722 - 26 G HA2 3.748 - 26 G HA3 4.476 - 26 G HN 9.376 - 26 G N 117.329 - 27 D CA 56.015 - 27 D CB 41.873 - 27 D C 174.854 - 27 D HA 4.531 - 27 D HN 8.649 - 27 D N 124.195 - 28 I CA 59.430 - 28 I CB 38.931 - 28 I C 175.338 - 28 I HA 4.922 - 28 I HN 7.964 - 28 I N 121.672 - 29 V CA 58.440 - 29 V CB 36.134 - 29 V C 175.354 - 29 V HA 4.791 - 29 V HN 8.945 - 29 V N 117.478 - 30 F CA 56.669 - 30 F CB 41.767 - 30 F C 177.290 - 30 F HA 5.453 - 30 F HN 8.856 - 30 F N 118.559 - 31 I CA 59.702 - 31 I CB 38.794 - 31 I C 176.056 - 31 I HA 4.913 - 31 I HN 8.448 - 31 I N 120.501 - 32 S CA 59.074 - 32 S CB 64.464 - 32 S C 174.792 - 32 S HA 4.568 - 32 S HN 8.672 - 32 S N 121.568 - 33 R CA 55.879 - 33 R CB 33.048 - 33 R CG 26.803 - 33 R C 172.852 - 33 R HA 4.640 - 33 R HN 7.093 - 33 R N 118.433 - 34 D CA 53.591 - 34 D CB 43.740 - 34 D C 175.278 - 34 D HA 5.278 - 34 D HN 8.638 - 34 D N 122.570 - 35 E CA 53.847 - 35 E CB 31.396 - 35 E CG 36.721 - 35 E HA 5.134 - 35 E HN 9.082 - 35 E N 121.289 - 36 P CA 64.997 - 36 P CB 31.749 - 36 P CG 27.479 - 36 P C 176.107 - 36 P HA 4.505 - 37 S CA 58.353 - 37 S CB 63.570 - 37 S C 175.186 - 37 S HA 4.370 - 37 S HN 7.528 - 37 S N 112.979 - 38 G CA 45.798 - 38 G C 173.423 - 38 G HA2 3.654 - 38 G HA3 4.122 - 38 G HN 8.167 - 38 G N 108.040 - 39 W CA 56.477 - 39 W CB 32.539 - 39 W C 174.616 - 39 W HA 5.187 - 39 W HN 7.170 - 39 W N 122.351 - 40 S CA 58.593 - 40 S CB 66.170 - 40 S C 171.346 - 40 S HA 5.536 - 40 S HN 10.030 - 40 S N 118.484 - 41 L CA 54.393 - 41 L CB 41.214 - 41 L CG 26.760 - 41 L C 173.311 - 41 L HA 3.647 - 41 L HN 8.558 - 41 L N 128.582 - 42 A CA 49.710 - 42 A CB 24.088 - 42 A C 175.297 - 42 A HA 5.582 - 42 A HN 8.911 - 42 A N 132.521 - 43 K CA 54.915 - 43 K CB 37.221 - 43 K CG 24.503 - 43 K C 175.845 - 43 K HA 5.087 - 43 K HN 8.866 - 43 K N 119.125 - 44 L CA 55.710 - 44 L CB 42.550 - 44 L CG 27.368 - 44 L C 179.188 - 44 L HA 4.459 - 44 L HN 7.986 - 44 L N 122.219 - 45 L CA 57.656 - 45 L CB 41.117 - 45 L CG 26.894 - 45 L C 178.513 - 45 L HA 4.076 - 45 L HN 8.419 - 45 L N 121.153 - 46 D CA 52.952 - 46 D CB 39.755 - 46 D C 178.005 - 46 D HA 4.586 - 46 D HN 7.964 - 46 D N 115.377 - 47 G CA 45.808 - 47 G C 175.948 - 47 G HA2 4.212 - 47 G HA3 3.704 - 47 G HN 8.613 - 47 G N 109.855 - 48 S CA 61.438 - 48 S CB 63.668 - 48 S C 174.520 - 48 S HA 4.032 - 48 S HN 8.527 - 48 S N 115.697 - 49 K CA 55.863 - 49 K CB 37.787 - 49 K CG 26.871 - 49 K C 173.403 - 49 K HA 4.642 - 49 K HN 6.939 - 49 K N 119.458 - 50 E CA 53.890 - 50 E CB 34.284 - 50 E C 175.004 - 50 E HA 5.516 - 50 E HN 8.330 - 50 E N 121.873 - 51 G CA 45.278 - 51 G C 170.545 - 51 G HA2 3.858 - 51 G HA3 3.978 - 51 G HN 9.204 - 51 G N 110.721 - 52 W CA 57.673 - 52 W CB 30.500 - 52 W C 177.121 - 52 W HA 5.452 - 52 W HN 9.018 - 52 W N 122.019 - 53 V CA 57.934 - 53 V CB 34.563 - 53 V HA 4.883 - 53 V HN 9.703 - 53 V N 115.377 - 54 P CA 61.649 - 54 P CG 28.043 - 54 P C 178.015 - 54 P HA 3.616 - 55 T CA 67.173 - 55 T CB 69.244 - 55 T HA 3.312 - 55 T HN 8.520 - 55 T N 128.035 - 56 A CA 53.579 - 56 A CB 20.875 - 56 A HA 4.124 - 57 Y CA 57.293 - 57 Y CB 37.007 - 57 Y C 174.067 - 57 Y HA 4.759 - 58 M CA 52.759 - 58 M CB 31.817 - 58 M C 176.363 - 58 M HA 5.412 - 58 M HN 7.611 - 58 M N 117.510 - 59 T CA 58.623 - 59 T CB 71.441 - 59 T HA 5.276 - 59 T HN 9.358 - 59 T N 119.163 - 60 P CA 64.410 - 60 P CB 31.867 - 60 P CG 28.434 - 60 P C 176.048 - 60 P HA 3.548 - 61 Y CA 57.614 - 61 Y CB 39.521 - 61 Y C 174.551 - 61 Y HA 4.510 - 61 Y HN 8.063 - 61 Y N 125.984 - 67 T CA 61.829 - 67 T CB 69.697 - 67 T C 174.219 - 67 T HA 4.338 - 67 T HN 8.035 - 67 T N 115.440 - 68 V CA 59.845 - 68 V CB 32.467 - 68 V HA 4.440 - 68 V HN 8.112 - 68 V N 124.977 - 69 P CA 63.525 - 69 P CB 32.213 - 69 P CG 27.156 - 69 P C 176.039 - 69 P HA 4.446 - 70 V CA 63.692 - 70 V CB 33.112 - 70 V HA 4.027 - 70 V HN 7.719 - 70 V N 125.121 - -S2 -1 0.615702570252 G -3 0.718612257237 D -4 0.803551808356 P -5 0.855518292748 K -6 0.887260132053 F -7 0.898300848022 E -8 0.886316171607 A -9 0.877112090769 A -10 0.878334642424 Y -11 0.869980786665 D -12 0.855334207679 F -13 0.806856179768 P -14 0.775385272074 G -15 0.727296122831 S -16 0.690978199049 G -17 0.623289480077 S -18 0.620090522978 S -19 0.652592591266 S -20 0.734907679895 E -21 0.781959452577 L -22 0.807023790643 P -23 0.840052476407 L -24 0.860143233602 K -25 0.867152610553 K -26 0.857472759904 G -27 0.864141865826 D -28 0.879686444196 I -29 0.897106334356 V -30 0.88034063368 F -31 0.854897416744 I -32 0.826381472191 S -33 0.82886098697 R -34 0.816961406345 D -35 0.785970733491 E -36 0.721130415705 P -37 0.701553377582 S -38 0.734297475875 G -39 0.816193021045 W -40 0.888585361055 S -41 0.916270216081 L -42 0.915308170246 A -43 0.875773234222 K -44 0.823737229551 L -45 0.787147443412 L -46 0.77646608189 D -47 0.79836242777 G -48 0.833690138647 S -49 0.865812111222 K -50 0.86991621848 E -51 0.860565253847 G -52 0.868555376863 W -53 0.896749631964 V -54 0.917176598829 P -55 0.920511821042 T -56 0.901658073485 A -57 0.894085089124 Y -58 0.888796610336 M -59 0.878584796784 T -60 0.836415136116 P -61 0.769398654641 Y -67 0.457327468029 T -68 0.558775933175 V -69 0.620760092272 P -70 0.662551120131 V - -pH -6.90 diff --git a/train_model/shifts/6210.tab b/train_model/shifts/6210.tab deleted file mode 100644 index cd606e1..0000000 --- a/train_model/shifts/6210.tab +++ /dev/null @@ -1,614 +0,0 @@ -REMARK 5 E N 119.830 53.783 28.609 -REMARK 5 E HN 8.250 53.783 28.609 -REMARK 5 E CA 59.800 53.783 28.609 -REMARK 5 E HA 3.860 53.783 28.609 -REMARK 5 E CB 29.100 53.783 28.609 -REMARK 5 E CG 36.500 53.783 28.609 -REMARK 6 E N 120.130 51.917 28.609 -REMARK 6 E HN 7.860 51.917 28.609 -REMARK 6 E CA 59.300 51.917 28.609 -REMARK 6 E HA 4.050 51.917 28.609 -REMARK 6 E CB 29.100 51.917 28.609 -REMARK 6 E CG 35.700 51.917 28.609 -REMARK 7 T N 119.830 49.080 28.609 -REMARK 7 T HN 8.100 49.080 28.609 -REMARK 7 T CA 66.700 49.080 28.609 -REMARK 7 T HA 3.850 49.080 28.609 -REMARK 7 T CB 68.200 49.080 28.609 -REMARK 8 L N 122.230 45.953 28.609 -REMARK 8 L HN 8.380 45.953 28.609 -REMARK 8 L CA 59.200 45.953 28.609 -REMARK 8 L HA 3.770 45.953 28.609 -REMARK 8 L CB 41.300 45.953 28.609 -REMARK 8 L CG 27.000 45.953 28.609 - -DATA SEQUENCE MAEVEETLKR LQSQKGVQGI IVVNTEGIPI KSTMDNPTTT QYASLMHSFI -DATA SEQUENCE LKARSTVRDI DPQNDLTFLR IRSKKNEIMV APDKDYFLIV IQNPTE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M N 120.230 - 1 M HN 8.320 - 1 M CA 56.700 - 1 M HA 4.320 - 1 M CB 31.400 - 1 M CG 32.000 - 2 A N 123.130 - 2 A HN 8.190 - 2 A CA 55.000 - 2 A HA 4.130 - 2 A CB 17.900 - 3 E N 119.030 - 3 E HN 8.070 - 3 E CA 59.100 - 3 E HA 4.110 - 3 E CB 29.300 - 3 E CG 36.400 - 4 V N 121.430 - 4 V HN 7.900 - 4 V CA 65.700 - 4 V HA 3.640 - 4 V CB 31.600 - 9 K N 118.630 - 9 K HN 7.790 - 9 K CA 59.400 - 9 K HA 4.000 - 9 K CB 32.300 - 9 K CG 25.000 - 10 R N 119.730 - 10 R HN 7.770 - 10 R CA 59.100 - 10 R HA 4.090 - 10 R CB 30.200 - 10 R CG 27.200 - 11 L N 120.730 - 11 L HN 8.220 - 11 L CA 57.100 - 11 L HA 4.100 - 11 L CB 42.800 - 11 L CG 26.900 - 12 Q N 116.530 - 12 Q HN 8.250 - 12 Q CA 58.100 - 12 Q HA 3.960 - 12 Q CB 28.700 - 12 Q CG 34.400 - 13 S N 112.230 - 13 S HN 7.380 - 13 S CA 58.600 - 13 S HA 4.470 - 13 S CB 63.800 - 14 Q N 123.130 - 14 Q HN 7.500 - 14 Q CA 55.500 - 14 Q HA 4.270 - 14 Q CB 29.100 - 14 Q CG 33.900 - 15 K N 125.530 - 15 K HN 8.580 - 15 K CA 57.700 - 15 K HA 4.120 - 15 K CB 32.400 - 15 K CG 24.600 - 16 G N 112.430 - 16 G HN 8.850 - 16 G CA 45.500 - 16 G HA2 4.260 - 16 G HA3 3.770 - 17 V N 121.430 - 17 V HN 7.570 - 17 V CA 64.600 - 17 V HA 3.830 - 17 V CB 31.700 - 18 Q N 128.830 - 18 Q HN 9.580 - 18 Q CA 56.000 - 18 Q HA 4.390 - 18 Q CB 29.700 - 18 Q CG 33.300 - 19 G N 106.630 - 19 G HN 7.780 - 19 G CA 45.500 - 19 G HA2 4.670 - 19 G HA3 4.000 - 20 I N 120.230 - 20 I HN 8.150 - 20 I CA 60.500 - 20 I HA 5.150 - 20 I CB 42.400 - 21 I N 125.330 - 21 I HN 9.280 - 21 I CA 60.400 - 21 I HA 4.640 - 21 I CB 42.900 - 22 V N 126.830 - 22 V HN 8.960 - 22 V CA 60.900 - 22 V HA 4.950 - 22 V CB 33.000 - 23 V N 123.630 - 23 V HN 8.960 - 23 V CA 58.700 - 23 V HA 5.110 - 23 V CB 34.600 - 24 N N 121.530 - 24 N HN 8.370 - 24 N CA 51.200 - 24 N HA 5.120 - 24 N CB 38.500 - 25 T N 109.930 - 25 T HN 8.040 - 25 T CA 65.400 - 25 T HA 4.110 - 25 T CB 68.500 - 26 E N 119.430 - 26 E HN 7.580 - 26 E CA 56.100 - 26 E HA 4.410 - 26 E CB 29.700 - 26 E CG 36.900 - 27 G N 108.330 - 27 G HN 7.910 - 27 G CA 44.700 - 27 G HA2 3.430 - 27 G HA3 2.920 - 28 I N 123.130 - 28 I HN 7.680 - 28 I CA 57.000 - 28 I HA 4.270 - 28 I CB 38.000 - 29 P CA 62.300 - 29 P HA 4.750 - 29 P CB 30.600 - 29 P CG 27.800 - 30 I N 124.330 - 30 I HN 9.010 - 30 I CA 61.200 - 30 I HA 4.170 - 30 I CB 39.200 - 31 K N 118.930 - 31 K HN 7.450 - 31 K CA 55.200 - 31 K HA 4.480 - 31 K CB 36.200 - 31 K CG 25.000 - 32 S N 116.530 - 32 S HN 8.570 - 32 S CA 55.500 - 32 S HA 5.450 - 32 S CB 64.900 - 33 T N 116.530 - 33 T HN 8.710 - 33 T CA 61.900 - 33 T HA 4.660 - 33 T CB 68.600 - 34 M N 122.230 - 34 M HN 8.580 - 34 M CA 54.200 - 34 M HA 4.760 - 34 M CB 35.300 - 34 M CG 32.500 - 35 D N 119.430 - 35 D HN 8.550 - 35 D CA 53.700 - 35 D HA 4.490 - 35 D CB 40.900 - 36 N N 121.530 - 36 N HN 9.320 - 36 N CA 58.200 - 36 N HA 4.600 - 36 N CB 36.100 - 37 P CA 66.300 - 37 P HA 4.320 - 37 P CB 30.600 - 37 P CG 28.100 - 38 T N 116.530 - 38 T HN 8.080 - 38 T CA 66.800 - 38 T HA 4.010 - 38 T CB 67.800 - 39 T N 119.530 - 39 T HN 8.410 - 39 T CA 67.800 - 39 T HA 3.770 - 39 T CB 68.200 - 40 T N 116.930 - 40 T HN 8.420 - 40 T CA 66.800 - 40 T HA 3.830 - 40 T CB 68.700 - 41 Q N 122.630 - 41 Q HN 7.770 - 41 Q CA 59.100 - 41 Q HA 4.120 - 41 Q CB 28.700 - 41 Q CG 33.300 - 42 Y N 116.530 - 42 Y HN 8.430 - 42 Y CA 63.000 - 42 Y HA 4.000 - 42 Y CB 39.400 - 43 A N 120.630 - 43 A HN 8.930 - 43 A CA 56.500 - 43 A HA 3.870 - 43 A CB 18.300 - 44 S N 111.530 - 44 S HN 7.880 - 44 S CA 61.300 - 44 S HA 4.350 - 44 S CB 62.800 - 45 L N 121.830 - 45 L HN 7.960 - 45 L CA 57.100 - 45 L HA 4.240 - 45 L CB 42.400 - 45 L CG 27.100 - 46 M N 115.630 - 46 M HN 8.870 - 46 M CA 55.700 - 46 M HA 4.730 - 46 M CB 30.300 - 46 M CG 33.400 - 47 H N 121.130 - 47 H HN 8.470 - 47 H CA 60.700 - 47 H HA 4.190 - 47 H CB 30.900 - 48 S N 110.830 - 48 S HN 7.600 - 48 S CA 61.100 - 48 S HA 3.940 - 48 S CB 62.600 - 49 F N 121.830 - 49 F HN 7.770 - 49 F CA 60.700 - 49 F HA 4.180 - 49 F CB 39.400 - 50 I N 121.430 - 50 I HN 8.850 - 50 I CA 65.200 - 50 I HA 3.230 - 50 I CB 37.300 - 51 L N 120.230 - 51 L HN 7.620 - 51 L CA 58.100 - 51 L HA 3.830 - 51 L CB 41.000 - 51 L CG 26.600 - 52 K N 120.430 - 52 K HN 7.540 - 52 K CA 57.300 - 52 K HA 4.230 - 52 K CB 31.600 - 52 K CG 25.000 - 53 A N 125.630 - 53 A HN 8.780 - 53 A CA 55.100 - 53 A HA 3.460 - 53 A CB 19.000 - 54 R N 117.730 - 54 R HN 8.520 - 54 R CA 60.300 - 54 R HA 3.750 - 54 R CB 30.500 - 54 R CG 27.800 - 55 S N 114.530 - 55 S HN 8.030 - 55 S CA 61.700 - 55 S HA 4.070 - 55 S CB 62.500 - 56 T N 119.430 - 56 T HN 7.930 - 56 T CA 67.700 - 56 T HA 3.800 - 56 T CB 68.500 - 57 V N 117.330 - 57 V HN 7.510 - 57 V CA 66.600 - 57 V HA 3.430 - 57 V CB 31.500 - 58 R N 119.430 - 58 R HN 7.620 - 58 R CA 57.800 - 58 R HA 4.280 - 58 R CB 30.100 - 58 R CG 28.100 - 59 D N 120.630 - 59 D HN 8.140 - 59 D CA 56.200 - 59 D HA 4.350 - 59 D CB 40.500 - 60 I N 119.330 - 60 I HN 7.100 - 60 I CA 63.800 - 60 I HA 3.540 - 60 I CB 38.500 - 61 D N 117.030 - 61 D HN 7.360 - 61 D CA 51.000 - 61 D HA 4.870 - 61 D CB 42.800 - 62 P CA 64.400 - 62 P HA 4.610 - 62 P CB 32.000 - 62 P CG 26.700 - 63 Q N 116.330 - 63 Q HN 8.150 - 63 Q CA 55.200 - 63 Q HA 4.390 - 63 Q CB 28.500 - 63 Q CG 34.100 - 64 N N 121.230 - 64 N HN 8.190 - 64 N CA 50.100 - 64 N HA 4.850 - 64 N CB 40.800 - 65 D N 116.130 - 65 D HN 7.830 - 65 D CA 53.100 - 65 D HA 4.740 - 65 D CB 44.100 - 66 L N 123.630 - 66 L HN 8.940 - 66 L CA 55.400 - 66 L HA 4.120 - 66 L CB 44.600 - 66 L CG 26.700 - 67 T N 120.430 - 67 T HN 9.530 - 67 T CA 63.200 - 67 T HA 4.550 - 67 T CB 69.300 - 68 F N 118.130 - 68 F HN 7.990 - 68 F CA 59.000 - 68 F HA 5.000 - 68 F CB 42.300 - 69 L N 123.930 - 69 L HN 8.640 - 69 L CA 54.000 - 69 L HA 5.360 - 69 L CB 46.900 - 69 L CG 27.000 - 70 R N 123.430 - 70 R HN 9.320 - 70 R CA 55.300 - 70 R HA 5.500 - 70 R CB 34.700 - 70 R CG 28.000 - 71 I N 125.530 - 71 I HN 9.630 - 71 I CA 60.400 - 71 I HA 4.640 - 71 I CB 40.800 - 72 R N 130.530 - 72 R HN 9.280 - 72 R CA 55.300 - 72 R HA 4.880 - 72 R CB 31.900 - 72 R CG 27.700 - 73 S N 125.630 - 73 S HN 9.250 - 73 S CA 56.900 - 73 S HA 5.450 - 73 S CB 66.700 - 74 K N 118.930 - 74 K HN 8.240 - 74 K CA 59.200 - 74 K HA 4.120 - 74 K CB 32.600 - 74 K CG 25.300 - 75 K N 113.630 - 75 K HN 7.890 - 75 K CA 56.800 - 75 K HA 4.360 - 75 K CB 35.400 - 75 K CG 25.500 - 76 N N 113.630 - 76 N HN 7.730 - 76 N CA 52.500 - 76 N HA 4.660 - 76 N CB 39.400 - 77 E N 119.030 - 77 E HN 9.020 - 77 E CA 55.400 - 77 E HA 5.250 - 77 E CB 33.900 - 77 E CG 37.100 - 78 I N 125.530 - 78 I HN 9.040 - 78 I CA 59.600 - 78 I HA 5.060 - 78 I CB 41.000 - 79 M N 128.030 - 79 M HN 9.440 - 79 M CA 53.800 - 79 M HA 5.360 - 79 M CB 35.200 - 79 M CG 32.300 - 80 V N 123.430 - 80 V HN 8.970 - 80 V CA 60.200 - 80 V HA 5.350 - 80 V CB 34.400 - 81 A N 129.330 - 81 A HN 8.950 - 81 A CA 48.400 - 81 A HA 5.250 - 81 A CB 21.600 - 82 P CA 62.200 - 82 P HA 4.570 - 82 P CB 32.400 - 82 P CG 26.900 - 83 D N 124.630 - 83 D HN 8.220 - 83 D CA 53.700 - 83 D HA 4.560 - 83 D CB 43.100 - 84 K N 122.230 - 84 K HN 8.930 - 84 K CA 58.600 - 84 K HA 3.680 - 84 K CB 30.200 - 84 K CG 24.600 - 85 D N 119.930 - 85 D HN 8.410 - 85 D CA 54.000 - 85 D HA 4.570 - 85 D CB 40.300 - 86 Y N 116.530 - 86 Y HN 7.630 - 86 Y CA 54.700 - 86 Y HA 5.120 - 86 Y CB 40.400 - 87 F N 116.630 - 87 F HN 9.330 - 87 F CA 57.000 - 87 F HA 5.020 - 87 F CB 41.400 - 88 L N 124.730 - 88 L HN 8.800 - 88 L CA 54.300 - 88 L HA 4.880 - 88 L CB 44.000 - 88 L CG 27.700 - 89 I N 125.130 - 89 I HN 9.290 - 89 I CA 60.500 - 89 I HA 4.880 - 89 I CB 39.500 - 90 V N 127.230 - 90 V HN 9.300 - 90 V CA 61.000 - 90 V HA 4.630 - 90 V CB 34.700 - 91 I N 128.330 - 91 I HN 8.750 - 91 I CA 60.900 - 91 I HA 4.680 - 91 I CB 39.000 - 92 Q N 126.330 - 92 Q HN 9.550 - 92 Q CA 53.600 - 92 Q HA 5.270 - 92 Q CB 33.400 - 92 Q CG 32.900 - 93 N N 121.430 - 93 N HN 8.780 - 93 N CA 51.400 - 93 N HA 4.920 - 93 N CB 37.300 - 94 P CA 63.300 - 94 P HA 4.490 - 94 P CB 31.900 - 94 P CG 27.300 - 95 T N 116.130 - 95 T HN 8.340 - 95 T CA 61.700 - 95 T HA 4.280 - 95 T CB 70.100 - 96 E N 127.630 - 96 E HN 7.910 - 96 E CA 57.900 - 96 E HA 4.090 - 96 E CB 31.000 - 96 E CG 36.300 - -S2 -1 0.788051677168 M -2 0.810550216004 A -3 0.845570707504 E -4 0.872367114634 V -9 0.859108311442 K -10 0.849437130268 R -11 0.818964952778 L -12 0.779679941064 Q -13 0.708121827097 S -14 0.678372903413 Q -15 0.68641147117 K -16 0.721194398335 G -17 0.747359280969 V -18 0.758984491896 Q -19 0.794854472705 G -20 0.838493470173 I -21 0.877120714469 I -22 0.900258707317 V -23 0.904891761959 V -24 0.865542326002 N -25 0.842060835131 T -26 0.811856479148 E -27 0.828980349587 G -28 0.808041870454 I -29 0.805153467417 P -30 0.804691277385 I -31 0.834289849559 K -32 0.852157611542 S -33 0.816348208768 T -34 0.82168493067 M -35 0.833589862311 D -36 0.89409945063 N -37 0.908860788291 P -38 0.926344472289 T -39 0.927107110907 T -40 0.923522707013 T -41 0.913781993271 Q -42 0.908314900934 Y -43 0.886826029231 A -44 0.838188028336 S -45 0.825254340965 L -46 0.839640967971 M -47 0.88878897272 H -48 0.904151536585 S -49 0.906541551406 F -50 0.897941014668 I -51 0.883755104236 L -52 0.872974116631 K -53 0.880281571337 A -54 0.900634064801 R -55 0.920305559965 S -56 0.92373398939 T -57 0.910288098973 V -58 0.88739188173 R -59 0.868234045194 D -60 0.844022131018 I -61 0.796051233103 D -62 0.772844906383 P -63 0.76017658968 Q -64 0.773225969432 N -65 0.77158485584 D -66 0.785069447437 L -67 0.823772154594 T -68 0.86901562058 F -69 0.903889115 L -70 0.908120269588 R -71 0.904030629255 I -72 0.897429236627 R -73 0.890400670774 S -74 0.848984163644 K -75 0.8262134902 K -76 0.828320226673 N -77 0.872889961887 E -78 0.909142078266 I -79 0.922625775831 M -80 0.917761355203 V -81 0.892442798926 A -82 0.861231603697 P -83 0.831818656422 D -84 0.837792484866 K -85 0.851870783039 D -86 0.881760640787 Y -87 0.883927880484 F -88 0.888031946215 L -89 0.879857336981 I -90 0.884401164716 V -91 0.868962215385 I -92 0.841309937394 Q -93 0.649264766542 N -94 0.457831880422 P -95 0.325892683407 T -96 0.279036946563 E - -pH -6.50 diff --git a/train_model/shifts/6212.tab b/train_model/shifts/6212.tab deleted file mode 100644 index 992b28f..0000000 --- a/train_model/shifts/6212.tab +++ /dev/null @@ -1,492 +0,0 @@ -REMARK 4 L HN 8.250 110.050 65.588 -REMARK 4 L HA 4.280 110.050 65.588 -REMARK 4 L CA 54.700 110.050 65.588 -REMARK 4 L CB 42.700 110.050 65.588 -REMARK 4 L CG 26.900 110.050 65.588 -REMARK 4 L N 122.800 110.050 65.588 - -DATA SEQUENCE NKELDPVQKL FVDKIREYRT KRQTSGGPVD AGPEYQQDLD RELFKLKQMY -DATA SEQUENCE GKADMNTFPN FTFEDPKFEV VEKPQS - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 N HA 4.590 - 1 N CA 53.851 - 1 N CB 38.800 - 2 K HN 8.540 - 2 K HA 4.240 - 2 K CA 57.151 - 2 K CB 33.000 - 2 K CG 25.700 - 2 K N 122.135 - 3 E HN 8.460 - 3 E HA 4.230 - 3 E CA 56.851 - 3 E CB 30.100 - 3 E CG 36.100 - 3 E N 121.235 - 5 D HN 8.390 - 5 D HA 4.750 - 5 D CA 53.151 - 5 D CB 40.900 - 5 D N 122.735 - 6 P HA 4.240 - 6 P CA 65.151 - 6 P CB 32.200 - 6 P CG 27.400 - 7 V HN 8.150 - 7 V HA 3.760 - 7 V CA 64.951 - 7 V CB 32.000 - 7 V N 118.535 - 8 Q HN 8.150 - 8 Q HA 4.030 - 8 Q CA 57.751 - 8 Q CB 29.100 - 8 Q CG 34.100 - 8 Q N 120.735 - 9 K HN 8.260 - 9 K HA 3.980 - 9 K CA 58.751 - 9 K CB 33.000 - 9 K CG 24.800 - 9 K N 119.335 - 10 L HN 7.780 - 10 L HA 4.160 - 10 L CA 57.151 - 10 L CB 42.100 - 10 L CG 26.900 - 10 L N 119.435 - 11 F HN 8.030 - 11 F HA 4.300 - 11 F CA 60.151 - 11 F CB 39.300 - 11 F N 118.835 - 12 V HN 8.120 - 12 V HA 3.670 - 12 V CA 65.451 - 12 V CB 32.000 - 12 V N 119.035 - 13 D HN 8.370 - 13 D HA 4.410 - 13 D CA 56.751 - 13 D CB 40.500 - 13 D N 121.035 - 14 K HN 8.110 - 14 K HA 4.120 - 14 K CA 57.951 - 14 K CB 32.800 - 14 K CG 24.600 - 14 K N 120.235 - 15 I HN 8.130 - 15 I HA 3.810 - 15 I CA 63.851 - 15 I CB 37.600 - 15 I N 120.135 - 16 R HN 8.190 - 16 R HA 4.030 - 16 R CA 58.851 - 16 R CB 30.400 - 16 R CG 27.500 - 16 R N 121.335 - 17 E HN 8.190 - 17 E HA 4.060 - 17 E CA 58.651 - 17 E CB 30.100 - 17 E CG 36.100 - 17 E N 120.035 - 18 Y HN 8.190 - 18 Y HA 4.300 - 18 Y CA 60.151 - 18 Y CB 38.800 - 18 Y N 120.135 - 19 R HN 8.320 - 19 R HA 4.090 - 19 R CA 58.151 - 19 R CB 30.300 - 19 R CG 27.200 - 19 R N 119.435 - 20 T HN 8.100 - 20 T HA 4.150 - 20 T CA 64.051 - 20 T CB 69.500 - 20 T N 113.535 - 21 K HN 8.120 - 21 K HA 4.190 - 21 K CA 57.751 - 21 K CB 32.600 - 21 K CG 25.000 - 21 K N 122.335 - 22 R HN 8.160 - 22 R HA 4.210 - 22 R CA 57.051 - 22 R CB 30.500 - 22 R CG 27.100 - 22 R N 120.335 - 23 Q HN 8.330 - 23 Q HA 4.320 - 23 Q CA 56.751 - 23 Q CB 29.300 - 23 Q CG 33.900 - 23 Q N 120.335 - 24 T HN 8.210 - 24 T HA 4.360 - 24 T CA 62.451 - 24 T CB 69.900 - 24 T N 113.835 - 25 S HN 8.360 - 25 S HA 4.450 - 25 S CA 59.151 - 25 S CB 63.800 - 25 S N 117.035 - 26 G HN 8.460 - 26 G HA2 4.020 - 26 G HA3 4.080 - 26 G CA 45.751 - 26 G N 110.235 - 27 G HN 8.150 - 27 G HA2 4.070 - 27 G HA3 4.180 - 27 G CA 44.851 - 27 G N 108.435 - 28 P HA 4.420 - 28 P CA 63.651 - 28 P CB 32.200 - 28 P CG 27.100 - 29 V HN 8.280 - 29 V HA 4.030 - 29 V CA 62.851 - 29 V CB 32.900 - 29 V N 119.235 - 30 D HN 8.290 - 30 D HA 4.490 - 30 D CA 54.551 - 30 D CB 41.100 - 30 D N 122.635 - 31 A HN 8.130 - 31 A HA 4.260 - 31 A CA 52.751 - 31 A CB 19.600 - 31 A N 123.735 - 32 G HN 8.330 - 32 G HA2 4.180 - 32 G HA3 4.180 - 32 G CA 45.151 - 32 G N 107.735 - 33 P HA 4.330 - 33 P CA 64.451 - 33 P CB 32.000 - 33 P CG 27.200 - 34 E HN 8.830 - 34 E HA 4.110 - 34 E CA 58.251 - 34 E CB 29.300 - 34 E CG 36.200 - 34 E N 119.535 - 35 Y HN 7.980 - 35 Y HA 4.430 - 35 Y CA 59.451 - 35 Y CB 38.500 - 35 Y N 119.635 - 36 Q HN 8.150 - 36 Q HA 4.010 - 36 Q CA 57.551 - 36 Q CB 29.000 - 36 Q CG 33.600 - 36 Q N 120.335 - 37 Q HN 8.270 - 37 Q HA 4.150 - 37 Q CA 57.951 - 37 Q CB 29.100 - 37 Q CG 33.900 - 37 Q N 119.235 - 38 D HN 8.310 - 38 D HA 4.460 - 38 D CA 56.251 - 38 D CB 41.000 - 38 D N 120.335 - 39 L HN 8.070 - 39 L HA 3.990 - 39 L CA 57.751 - 39 L CB 41.800 - 39 L CG 27.000 - 39 L N 121.635 - 40 D HN 8.320 - 40 D HA 4.390 - 40 D CA 57.051 - 40 D CB 40.700 - 40 D N 119.035 - 41 R HN 8.070 - 41 R HA 4.060 - 41 R CA 59.251 - 41 R CB 30.200 - 41 R CG 27.500 - 41 R N 120.135 - 42 E HN 8.180 - 42 E HA 4.110 - 42 E CA 59.151 - 42 E CB 29.100 - 42 E CG 36.100 - 42 E N 119.335 - 43 L HN 8.360 - 43 L HA 4.010 - 43 L CA 57.951 - 43 L CB 41.400 - 43 L CG 26.900 - 43 L N 119.735 - 44 F HN 8.150 - 44 F HA 4.190 - 44 F CA 61.151 - 44 F CB 38.800 - 44 F N 119.035 - 45 K HN 7.910 - 45 K HA 3.950 - 45 K CA 59.251 - 45 K CB 32.400 - 45 K CG 25.100 - 45 K N 118.835 - 46 L HN 7.960 - 46 L HA 4.080 - 46 L CA 57.751 - 46 L CB 42.000 - 46 L CG 26.900 - 46 L N 119.635 - 47 K HN 8.150 - 47 K HA 3.900 - 47 K CA 59.251 - 47 K CB 32.400 - 47 K CG 25.300 - 47 K N 118.835 - 48 Q HN 7.950 - 48 Q HA 3.970 - 48 Q CA 57.751 - 48 Q CB 28.900 - 48 Q CG 33.900 - 48 Q N 117.535 - 49 M HN 7.930 - 49 M HA 4.130 - 49 M CA 57.751 - 49 M CB 33.100 - 49 M CG 31.700 - 49 M N 117.835 - 50 Y HN 8.040 - 50 Y HA 4.510 - 50 Y CA 58.951 - 50 Y CB 38.800 - 50 Y N 117.335 - 51 G HN 8.140 - 51 G HA2 3.960 - 51 G HA3 3.960 - 51 G CA 46.251 - 51 G N 108.535 - 52 K HN 8.020 - 52 K HA 4.290 - 52 K CA 56.451 - 52 K CB 33.000 - 52 K CG 25.700 - 52 K N 119.535 - 53 A HN 8.250 - 53 A HA 4.210 - 53 A CA 53.151 - 53 A CB 19.300 - 53 A N 123.635 - 54 D HN 8.270 - 54 D HA 4.520 - 54 D CA 54.651 - 54 D CB 41.100 - 54 D N 118.235 - 55 M HN 8.290 - 55 M HA 4.320 - 55 M CA 56.451 - 55 M CB 32.400 - 55 M CG 32.000 - 55 M N 119.935 - 56 N HN 8.480 - 56 N HA 4.610 - 56 N CA 54.351 - 56 N CB 38.900 - 56 N N 118.135 - 57 T HN 7.840 - 57 T HA 4.180 - 57 T CA 62.351 - 57 T CB 69.700 - 57 T N 112.435 - 58 F HN 8.130 - 58 F HA 4.740 - 58 F CA 56.251 - 58 F CB 39.100 - 58 F N 122.235 - 59 P HA 4.290 - 59 P CA 63.751 - 59 P CB 31.800 - 59 P CG 27.200 - 60 N HN 8.340 - 60 N HA 4.560 - 60 N CA 53.651 - 60 N CB 38.700 - 60 N N 117.235 - 61 F HN 8.070 - 61 F HA 4.540 - 61 F CA 58.051 - 61 F CB 39.600 - 61 F N 119.835 - 62 T HN 7.960 - 62 T HA 4.210 - 62 T CA 61.951 - 62 T CB 69.900 - 62 T N 115.235 - 63 F HN 8.170 - 63 F HA 4.470 - 63 F CA 58.251 - 63 F CB 39.400 - 63 F N 121.335 - 64 E HN 8.240 - 64 E HA 4.210 - 64 E CA 56.651 - 64 E CB 30.500 - 64 E CG 36.100 - 64 E N 121.435 - 65 D HN 8.300 - 65 D HA 4.710 - 65 D CA 52.851 - 65 D CB 41.300 - 65 D N 122.635 - 66 P HA 4.300 - 66 P CA 63.951 - 66 P CB 32.000 - 66 P CG 27.200 - 67 K HN 8.400 - 67 K HA 4.150 - 67 K CA 56.751 - 67 K CB 32.500 - 67 K CG 24.600 - 67 K N 119.735 - 68 F HN 8.030 - 68 F HA 4.550 - 68 F CA 58.051 - 68 F CB 39.500 - 68 F N 119.735 - 69 E HN 8.210 - 69 E HA 4.220 - 69 E CA 56.951 - 69 E CB 30.600 - 69 E CG 36.100 - 69 E N 121.935 - 70 V HN 8.240 - 70 V HA 4.030 - 70 V CA 62.851 - 70 V CB 32.700 - 70 V N 121.735 - 71 V HN 8.240 - 71 V HA 4.080 - 71 V CA 62.451 - 71 V CB 32.900 - 71 V N 124.335 - 72 E HN 8.500 - 72 E HA 4.220 - 72 E CA 56.851 - 72 E CB 30.400 - 72 E CG 36.100 - 72 E N 125.035 - 73 K HN 8.420 - 73 K HA 4.540 - 73 K CA 54.551 - 73 K CB 32.600 - 73 K CG 24.600 - 73 K N 123.735 - 74 P HA 4.390 - 74 P CA 63.551 - 74 P CB 32.100 - 74 P CG 27.400 - 75 Q HN 8.590 - 75 Q HA 4.290 - 75 Q CA 56.451 - 75 Q CB 29.600 - 75 Q CG 33.800 - 75 Q N 120.835 - 76 S HN 8.020 - 76 S HA 4.220 - 76 S CA 60.451 - 76 S CB 64.800 - 76 S N 122.235 - -S2 -1 0.406710569514 N -2 0.446481133638 K -3 0.551448129181 E -5 0.761024336911 D -6 0.782803845083 P -7 0.803415065621 V -8 0.808152638952 Q -9 0.8180250646 K -10 0.821954035147 L -11 0.841483277044 F -12 0.850080434399 V -13 0.850398509937 D -14 0.82996567301 K -15 0.829650105656 I -16 0.826485467829 R -17 0.826077836169 E -18 0.80865451616 Y -19 0.787068302118 R -20 0.74731915206 T -21 0.674003989452 K -22 0.574311778401 R -23 0.465805309368 Q -24 0.361050412836 T -25 0.354208937044 S -26 0.37055653549 G -27 0.428584916957 G -28 0.46294358013 P -29 0.518646626998 V -30 0.611441761854 D -31 0.611285277118 A -32 0.649958742443 G -33 0.655330713407 P -34 0.724905986907 E -35 0.730214411158 Y -36 0.768239122416 Q -37 0.791176288311 Q -38 0.84092190245 D -39 0.856717907783 L -40 0.870795751424 D -41 0.862088542376 R -42 0.862965230568 E -43 0.862581621556 L -44 0.86747706775 F -45 0.866094743769 K -46 0.858211282779 L -47 0.852659550738 K -48 0.82816069055 Q -49 0.779731061717 M -50 0.641511955874 Y -51 0.515195018037 G -52 0.483860296944 K -53 0.528717840366 A -54 0.6328089558 D -55 0.629147819527 M -56 0.567759010008 N -57 0.381548145976 T -58 0.288593329631 F -59 0.241501158949 P -60 0.274098698127 N -61 0.277445723882 F -62 0.294396187428 T -63 0.38103812247 F -64 0.515407898914 E -65 0.632137105911 D -66 0.497031372764 P -67 0.439305248017 K -68 0.398138466766 F -69 0.438021589771 E -70 0.442515165715 V -71 0.434360892976 V -72 0.426059258555 E -73 0.3297106209 K -74 0.198002501378 P -75 0.102753743232 Q -76 0.0617421670182 S - -pH -6.50 diff --git a/train_model/shifts/6223.tab b/train_model/shifts/6223.tab deleted file mode 100644 index 626cc97..0000000 --- a/train_model/shifts/6223.tab +++ /dev/null @@ -1,1035 +0,0 @@ -REMARK 27 K N 122.700 19.077 10.777 -REMARK 27 K C 178.300 19.077 10.777 -REMARK 27 K CA 59.021 19.077 10.777 -REMARK 27 K CB 31.821 19.077 10.777 -REMARK 27 K HN 7.930 19.077 10.777 -REMARK 27 K HA 3.950 19.077 10.777 -REMARK 28 E N 117.400 18.837 10.777 -REMARK 28 E C 176.800 18.837 10.777 -REMARK 28 E CA 56.521 18.837 10.777 -REMARK 28 E CB 30.621 18.837 10.777 -REMARK 28 E HN 7.820 18.837 10.777 -REMARK 28 E HA 4.120 18.837 10.777 -REMARK 29 G N 106.100 17.400 10.777 -REMARK 29 G C 176.000 17.400 10.777 -REMARK 29 G CA 45.021 17.400 10.777 -REMARK 29 G HN 7.740 17.400 10.777 -REMARK 29 G HA2 4.260 17.400 10.777 -REMARK 29 G HA3 3.700 17.400 10.777 -REMARK 146 D N 116.800 17.493 10.777 -REMARK 146 D C 178.700 17.493 10.777 -REMARK 146 D CA 56.721 17.493 10.777 -REMARK 146 D CB 40.221 17.493 10.777 -REMARK 146 D HN 8.300 17.493 10.777 -REMARK 146 D HA 4.360 17.493 10.777 -REMARK 147 E N 116.900 18.757 10.777 -REMARK 147 E C 177.600 18.757 10.777 -REMARK 147 E CA 57.621 18.757 10.777 -REMARK 147 E CB 30.321 18.757 10.777 -REMARK 147 E HN 7.780 18.757 10.777 -REMARK 147 E HA 4.270 18.757 10.777 - -DATA SEQUENCE MVTGGMASKW DQKGMDIAYE EAALGYKEGG VPIGGCLINN KDGSVLGRGH -DATA SEQUENCE NMRFQKGSAT LHGEISTLEN CGRLEGKVYK DTTLYTTLSP CDMCTGAIIM -DATA SEQUENCE YGIPRCVVGE NVNFKSKGEK YLQTRGHEVV VVDDERCKKI MKQFIDERPQ -DATA SEQUENCE DWFEDIGE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 9 K C 177.000 - 9 K CA 58.111 - 9 K CB 30.031 - 10 W N 118.300 - 10 W C 175.900 - 10 W CA 54.671 - 10 W CB 29.631 - 10 W HN 7.920 - 10 W HA 5.230 - 11 D N 118.300 - 11 D C 176.100 - 11 D CA 57.071 - 11 D CB 39.131 - 11 D HN 7.580 - 11 D HA 3.930 - 12 Q N 121.900 - 12 Q C 177.200 - 12 Q CA 58.811 - 12 Q CB 27.691 - 12 Q HN 8.380 - 12 Q HA 4.050 - 13 K N 121.100 - 13 K C 178.900 - 13 K CA 58.911 - 13 K CB 32.431 - 13 K HN 8.090 - 13 K HA 4.030 - 14 G N 104.700 - 14 G CA 45.621 - 14 G HN 8.500 - 14 G HA2 3.050 - 15 M N 119.000 - 15 M C 178.200 - 15 M CA 54.511 - 15 M CB 29.691 - 15 M HN 7.470 - 15 M HA 4.720 - 16 D N 120.400 - 16 D C 180.000 - 16 D CA 57.771 - 16 D CB 38.931 - 16 D HN 8.320 - 16 D HA 4.490 - 17 I N 122.100 - 17 I C 177.300 - 17 I CA 65.791 - 17 I CB 38.001 - 17 I HN 8.090 - 17 I HA 3.680 - 18 A N 122.500 - 18 A C 179.200 - 18 A CA 55.901 - 18 A CB 17.821 - 18 A HN 8.250 - 18 A HA 3.770 - 19 Y N 117.600 - 19 Y C 176.200 - 19 Y CA 62.371 - 19 Y CB 37.131 - 19 Y HN 8.910 - 19 Y HA 4.020 - 20 E N 121.000 - 20 E C 180.600 - 20 E CA 59.811 - 20 E CB 29.191 - 20 E HN 8.260 - 20 E HA 3.640 - 21 E N 118.200 - 21 E C 177.800 - 21 E CA 59.011 - 21 E CB 29.791 - 21 E HN 8.230 - 21 E HA 3.710 - 22 A N 124.800 - 22 A C 178.900 - 22 A CA 55.801 - 22 A CB 18.221 - 22 A HN 8.030 - 22 A HA 3.520 - 23 A N 119.400 - 23 A C 180.900 - 23 A CA 54.401 - 23 A CB 16.921 - 23 A HN 8.430 - 23 A HA 3.720 - 24 L N 122.700 - 24 L C 178.800 - 24 L CA 57.141 - 24 L CB 41.781 - 24 L HN 7.930 - 24 L HA 3.950 - 25 G N 106.500 - 25 G C 176.500 - 25 G CA 47.621 - 25 G HN 7.830 - 25 G HA2 3.750 - 25 G HA3 3.250 - 26 Y N 120.600 - 26 Y C 180.900 - 26 Y CA 60.571 - 26 Y CB 38.831 - 26 Y HN 8.340 - 26 Y HA 3.950 - 30 G N 110.000 - 30 G C 172.600 - 30 G CA 42.521 - 30 G HN 8.420 - 30 G HA2 4.280 - 30 G HA3 3.950 - 31 V N 119.100 - 31 V CA 59.461 - 31 V CB 32.921 - 31 V HN 8.510 - 31 V HA 3.970 - 32 P C 179.100 - 32 P CA 61.611 - 32 P CB 30.031 - 33 I N 123.900 - 33 I C 175.200 - 33 I CA 61.491 - 33 I CB 43.001 - 33 I HN 8.100 - 33 I HA 4.020 - 34 G N 113.900 - 34 G C 173.000 - 34 G CA 42.921 - 34 G HN 8.500 - 34 G HA2 4.320 - 34 G HA3 5.140 - 35 G N 108.100 - 35 G C 170.000 - 35 G CA 45.021 - 35 G HN 9.180 - 35 G HA2 3.980 - 35 G HA3 3.220 - 36 C N 110.200 - 36 C C 171.300 - 36 C CA 58.171 - 36 C CB 31.131 - 36 C HN 8.700 - 36 C HA 5.100 - 37 L N 127.000 - 37 L C 175.000 - 37 L CA 53.741 - 37 L CB 45.781 - 37 L HN 8.420 - 37 L HA 5.600 - 38 I N 128.500 - 38 I C 174.900 - 38 I CA 59.191 - 38 I CB 43.201 - 38 I HN 8.880 - 38 I HA 5.090 - 39 N N 123.500 - 39 N C 175.400 - 39 N CA 53.071 - 39 N CB 39.131 - 39 N HN 8.750 - 39 N HA 4.540 - 40 N N 125.600 - 40 N C 177.700 - 40 N CA 55.671 - 40 N CB 37.531 - 40 N HN 8.860 - 40 N HA 4.500 - 41 K N 117.900 - 41 K C 178.300 - 41 K CA 59.111 - 41 K CB 32.531 - 41 K HN 8.730 - 41 K HA 4.330 - 42 D N 113.300 - 42 D C 176.500 - 42 D CA 52.371 - 42 D CB 41.831 - 42 D HN 7.100 - 42 D HA 4.840 - 43 G N 112.100 - 43 G C 173.600 - 43 G CA 43.521 - 43 G HN 7.810 - 43 G HA2 3.290 - 43 G HA3 2.960 - 44 S N 116.600 - 44 S C 173.200 - 44 S CA 58.871 - 44 S CB 63.531 - 44 S HN 8.000 - 44 S HA 3.930 - 45 V N 123.400 - 45 V C 176.900 - 45 V CA 62.161 - 45 V CB 31.621 - 45 V HN 8.570 - 45 V HA 4.110 - 46 L N 131.900 - 46 L C 176.900 - 46 L CA 56.741 - 46 L CB 42.081 - 46 L HN 9.150 - 46 L HA 4.200 - 47 G N 104.700 - 47 G C 170.500 - 47 G CA 44.421 - 47 G HN 7.350 - 47 G HA2 4.380 - 47 G HA3 4.150 - 48 R N 116.100 - 48 R C 173.700 - 48 R CA 54.811 - 48 R CB 34.131 - 48 R HN 8.470 - 48 R HA 5.180 - 49 G N 109.300 - 49 G C 172.900 - 49 G CA 44.721 - 49 G HN 8.260 - 49 G HA2 4.210 - 49 G HA3 3.560 - 50 H N 110.400 - 50 H C 172.900 - 50 H CA 53.771 - 50 H CB 32.531 - 50 H HN 8.700 - 50 H HA 5.390 - 51 N N 118.300 - 51 N C 176.100 - 51 N CA 54.171 - 51 N CB 39.431 - 51 N HN 7.700 - 51 N HA 4.550 - 52 M N 122.300 - 52 M C 177.300 - 52 M CA 52.611 - 52 M CB 32.791 - 52 M HN 8.990 - 52 M HA 5.610 - 53 R N 124.500 - 53 R C 179.000 - 53 R CA 59.811 - 53 R CB 30.831 - 53 R HN 9.050 - 53 R HA 4.550 - 54 F N 115.300 - 54 F C 178.400 - 54 F CA 61.971 - 54 F CB 38.331 - 54 F HN 8.610 - 54 F HA 3.990 - 55 Q N 123.700 - 55 Q C 178.400 - 55 Q CA 60.211 - 55 Q CB 28.791 - 55 Q HN 10.680 - 55 Q HA 4.000 - 56 K N 112.500 - 56 K C 176.700 - 56 K CA 54.611 - 56 K CB 33.631 - 56 K HN 8.210 - 56 K HA 4.640 - 57 G N 113.500 - 57 G C 175.700 - 57 G CA 46.721 - 57 G HN 7.480 - 57 G HA2 4.040 - 57 G HA3 3.850 - 58 S N 112.800 - 58 S C 174.700 - 58 S CA 56.171 - 58 S CB 64.931 - 58 S HN 7.440 - 58 S HA 4.710 - 59 A N 129.600 - 59 A C 178.200 - 59 A CA 51.601 - 59 A CB 20.121 - 59 A HN 8.950 - 59 A HA 4.400 - 60 T N 107.700 - 60 T C 175.500 - 60 T CA 62.251 - 60 T CB 70.731 - 60 T HN 8.390 - 60 T HA 4.540 - 61 L N 122.700 - 61 L C 179.500 - 61 L CA 53.841 - 61 L CB 40.381 - 61 L HN 7.970 - 61 L HA 4.320 - 62 H N 123.600 - 62 H C 176.900 - 62 H CA 55.371 - 62 H CB 34.631 - 62 H HN 7.970 - 62 H HA 4.960 - 63 G N 109.800 - 63 G C 177.700 - 63 G CA 48.321 - 63 G HN 9.970 - 63 G HA2 3.800 - 63 G HA3 3.240 - 64 E N 124.300 - 64 E C 177.600 - 64 E CA 61.411 - 64 E CB 26.291 - 64 E HN 11.960 - 64 E HA 3.850 - 65 I N 117.500 - 65 I C 177.700 - 65 I CA 61.491 - 65 I CB 36.701 - 65 I HN 6.180 - 65 I HA 3.720 - 66 S N 113.600 - 66 S C 177.100 - 66 S CA 59.771 - 66 S CB 64.431 - 66 S HN 9.070 - 66 S HA 3.900 - 67 T N 115.500 - 67 T C 175.800 - 67 T CA 68.351 - 67 T CB 67.331 - 67 T HN 8.090 - 67 T HA 4.340 - 68 L N 119.700 - 68 L C 180.100 - 68 L CA 58.141 - 68 L CB 41.481 - 68 L HN 7.420 - 68 L HA 3.950 - 69 E N 123.500 - 69 E C 180.900 - 69 E CA 58.111 - 69 E CB 28.691 - 69 E HN 9.130 - 69 E HA 4.200 - 70 N N 119.600 - 70 N C 177.300 - 70 N CA 54.771 - 70 N CB 37.731 - 70 N HN 8.620 - 70 N HA 4.500 - 71 C N 117.700 - 71 C C 176.300 - 71 C CA 60.671 - 71 C CB 27.431 - 71 C HN 7.620 - 71 C HA 4.490 - 72 G N 104.100 - 72 G C 175.900 - 72 G CA 43.221 - 72 G HN 7.040 - 72 G HA2 4.200 - 72 G HA3 4.120 - 73 R N 116.100 - 73 R C 176.900 - 73 R CA 57.611 - 73 R CB 30.631 - 73 R HN 8.130 - 73 R HA 3.790 - 74 L N 126.300 - 74 L C 176.300 - 74 L CA 53.141 - 74 L CB 45.381 - 74 L HN 8.440 - 74 L HA 4.570 - 75 E N 120.400 - 75 E C 177.700 - 75 E CA 57.211 - 75 E CB 30.291 - 75 E HN 8.200 - 75 E HA 4.240 - 76 G N 112.500 - 76 G C 178.100 - 76 G CA 47.221 - 76 G HN 9.260 - 76 G HA2 4.090 - 76 G HA3 3.840 - 77 K N 118.500 - 77 K C 179.300 - 77 K CA 58.211 - 77 K CB 31.631 - 77 K HN 8.560 - 77 K HA 4.200 - 78 V N 121.800 - 78 V C 178.600 - 78 V CA 65.861 - 78 V CB 31.421 - 78 V HN 8.080 - 78 V HA 3.460 - 79 Y N 112.500 - 79 Y C 178.000 - 79 Y CA 60.471 - 79 Y CB 39.831 - 79 Y HN 6.780 - 79 Y HA 3.840 - 80 K N 110.500 - 80 K C 175.900 - 80 K CA 55.911 - 80 K CB 30.831 - 80 K HN 7.210 - 80 K HA 4.390 - 81 D N 117.800 - 81 D C 174.600 - 81 D CA 53.271 - 81 D CB 40.831 - 81 D HN 7.240 - 81 D HA 5.390 - 82 T N 109.200 - 82 T C 174.600 - 82 T CA 60.351 - 82 T CB 73.631 - 82 T HN 6.690 - 82 T HA 5.370 - 83 T N 112.200 - 83 T C 173.300 - 83 T CA 61.951 - 83 T CB 73.031 - 83 T HN 8.530 - 83 T HA 4.880 - 84 L N 126.600 - 84 L C 173.700 - 84 L CA 53.841 - 84 L CB 43.481 - 84 L HN 8.040 - 84 L HA 5.180 - 85 Y N 127.700 - 85 Y C 174.800 - 85 Y CA 56.671 - 85 Y CB 39.531 - 85 Y HN 9.480 - 85 Y HA 5.210 - 86 T N 116.100 - 86 T C 174.500 - 86 T CA 56.951 - 86 T CB 70.131 - 86 T HN 9.090 - 86 T HA 5.800 - 87 T N 119.500 - 87 T C 173.600 - 87 T CA 65.551 - 87 T CB 68.031 - 87 T HN 8.990 - 87 T HA 4.130 - 88 L N 122.400 - 88 L C 173.700 - 88 L CA 52.841 - 88 L CB 47.281 - 88 L HN 7.400 - 88 L HA 5.240 - 89 S N 118.400 - 89 S CA 56.771 - 89 S CB 64.931 - 89 S HN 7.030 - 89 S HA 4.150 - 90 P C 180.100 - 90 P CA 62.511 - 90 P CB 32.531 - 91 C N 119.700 - 91 C C 176.300 - 91 C CA 58.471 - 91 C CB 28.331 - 91 C HN 8.140 - 91 C HA 4.700 - 92 D N 118.200 - 92 D C 177.900 - 92 D CA 59.471 - 92 D CB 42.931 - 92 D HN 9.220 - 92 D HA 4.210 - 93 M N 124.500 - 93 M C 175.400 - 93 M CA 60.111 - 93 M CB 34.391 - 93 M HN 8.600 - 93 M HA 3.860 - 94 C N 126.800 - 94 C C 178.300 - 94 C CA 64.471 - 94 C CB 31.431 - 94 C HN 8.100 - 94 C HA 3.760 - 95 T N 116.200 - 95 T C 175.300 - 95 T CA 68.051 - 95 T CB 68.231 - 95 T HN 8.570 - 95 T HA 4.150 - 96 G N 107.200 - 96 G C 174.900 - 96 G CA 47.021 - 96 G HN 7.210 - 96 G HA2 3.980 - 96 G HA3 3.430 - 97 A N 124.600 - 97 A C 177.600 - 97 A CA 55.701 - 97 A CB 18.521 - 97 A HN 7.700 - 97 A HA 3.910 - 98 I N 117.700 - 98 I C 177.600 - 98 I CA 65.491 - 98 I CB 38.901 - 98 I HN 7.420 - 98 I HA 3.430 - 99 I N 117.200 - 99 I C 179.900 - 99 I CA 63.991 - 99 I CB 38.801 - 99 I HN 7.620 - 99 I HA 3.640 - 100 M N 123.500 - 100 M C 178.300 - 100 M CA 60.611 - 100 M CB 32.191 - 100 M HN 8.900 - 100 M HA 3.900 - 101 Y N 112.800 - 101 Y C 176.800 - 101 Y CA 60.771 - 101 Y CB 37.831 - 101 Y HN 7.570 - 101 Y HA 4.230 - 102 G N 111.300 - 102 G C 174.500 - 102 G CA 46.221 - 102 G HN 8.000 - 102 G HA2 4.200 - 102 G HA3 3.780 - 103 I N 124.900 - 103 I HN 7.670 - 103 I HA 4.390 - 104 P C 176.100 - 104 P CA 65.211 - 104 P CB 33.731 - 105 R N 118.900 - 105 R C 172.700 - 105 R CA 54.611 - 105 R CB 33.631 - 105 R HN 7.070 - 105 R HA 5.350 - 106 C N 125.800 - 106 C C 172.500 - 106 C CA 56.071 - 106 C CB 28.831 - 106 C HN 9.090 - 106 C HA 5.430 - 107 V N 130.700 - 107 V C 173.600 - 107 V CA 56.361 - 107 V CB 32.221 - 107 V HN 8.690 - 107 V HA 4.730 - 108 V N 127.500 - 108 V C 177.500 - 108 V CA 60.461 - 108 V CB 35.321 - 108 V HN 9.410 - 108 V HA 4.800 - 109 G N 115.400 - 109 G C 173.300 - 109 G CA 48.321 - 109 G HN 9.950 - 109 G HA2 4.360 - 109 G HA3 3.890 - 110 E N 114.400 - 110 E C 173.200 - 110 E CA 55.211 - 110 E CB 29.691 - 110 E HN 7.380 - 110 E HA 4.850 - 111 N N 119.100 - 111 N C 175.300 - 111 N CA 50.471 - 111 N CB 39.431 - 111 N HN 8.430 - 111 N HA 5.280 - 112 V N 121.400 - 112 V C 179.400 - 112 V CA 64.561 - 112 V CB 33.321 - 112 V HN 9.320 - 112 V HA 3.870 - 113 N N 120.400 - 113 N C 174.900 - 113 N CA 56.271 - 113 N CB 38.131 - 113 N HN 10.890 - 113 N HA 4.430 - 114 F N 115.800 - 114 F C 171.100 - 114 F CA 58.171 - 114 F CB 42.731 - 114 F HN 6.870 - 114 F HA 4.570 - 115 K N 121.800 - 115 K C 173.900 - 115 K CA 55.411 - 115 K CB 34.431 - 115 K HN 6.730 - 115 K HA 3.900 - 116 S N 122.700 - 116 S C 176.300 - 116 S CA 56.071 - 116 S CB 67.431 - 116 S HN 9.390 - 116 S HA 4.600 - 117 K N 123.200 - 117 K C 178.000 - 117 K CA 58.711 - 117 K CB 32.131 - 117 K HN 9.460 - 117 K HA 4.130 - 118 G N 109.600 - 118 G C 175.000 - 118 G CA 46.421 - 118 G HN 9.020 - 118 G HA2 4.240 - 118 G HA3 4.060 - 119 E N 119.900 - 119 E C 178.600 - 119 E CA 61.711 - 119 E CB 29.891 - 119 E HN 7.050 - 119 E HA 3.690 - 120 K N 115.800 - 120 K C 179.100 - 120 K CA 57.711 - 120 K CB 32.631 - 120 K HN 7.740 - 120 K HA 4.340 - 121 Y N 123.400 - 121 Y C 178.200 - 121 Y CA 60.571 - 121 Y CB 38.631 - 121 Y HN 8.100 - 121 Y HA 4.540 - 122 L N 117.800 - 122 L C 178.800 - 122 L CA 58.641 - 122 L CB 42.581 - 122 L HN 8.840 - 122 L HA 3.430 - 123 Q N 117.200 - 123 Q C 181.000 - 123 Q CA 58.811 - 123 Q CB 28.691 - 123 Q HN 6.950 - 123 Q HA 4.510 - 124 T N 119.500 - 124 T C 176.300 - 124 T CA 65.951 - 124 T CB 68.831 - 124 T HN 8.720 - 124 T HA 4.070 - 125 R N 118.300 - 125 R C 175.800 - 125 R CA 54.111 - 125 R CB 27.731 - 125 R HN 7.770 - 125 R HA 4.320 - 126 G N 107.300 - 126 G C 174.100 - 126 G CA 44.921 - 126 G HN 7.780 - 126 G HA2 4.180 - 126 G HA3 3.740 - 127 H N 121.200 - 127 H C 174.000 - 127 H CA 55.171 - 127 H CB 29.831 - 127 H HN 8.430 - 127 H HA 4.370 - 128 E N 123.800 - 128 E C 174.600 - 128 E CA 55.311 - 128 E CB 31.091 - 128 E HN 8.500 - 128 E HA 4.540 - 129 V N 127.300 - 129 V C 175.500 - 129 V CA 60.761 - 129 V CB 34.121 - 129 V HN 8.570 - 129 V HA 5.070 - 130 V N 130.400 - 130 V C 173.900 - 130 V CA 60.961 - 130 V CB 34.921 - 130 V HN 8.710 - 130 V HA 4.290 - 131 V N 128.100 - 131 V C 177.700 - 131 V CA 61.161 - 131 V CB 32.121 - 131 V HN 8.940 - 131 V HA 4.760 - 132 V N 123.500 - 132 V C 176.400 - 132 V CA 63.261 - 132 V CB 32.321 - 132 V HN 8.940 - 132 V HA 4.140 - 133 D N 122.900 - 133 D C 174.400 - 133 D CA 55.171 - 133 D CB 39.131 - 133 D HN 7.510 - 133 D HA 4.520 - 134 D N 120.100 - 134 D C 177.400 - 134 D CA 54.171 - 134 D CB 43.231 - 134 D HN 9.030 - 134 D HA 4.510 - 135 E N 128.800 - 135 E C 178.300 - 135 E CA 58.911 - 135 E CB 29.591 - 135 E HN 9.150 - 135 E HA 3.800 - 136 R N 117.800 - 136 R C 181.100 - 136 R CA 58.111 - 136 R CB 29.631 - 136 R HN 8.070 - 136 R HA 3.840 - 137 C N 118.400 - 137 C C 174.800 - 137 C CA 62.271 - 137 C CB 27.031 - 137 C HN 7.430 - 137 C HA 4.240 - 138 K N 116.900 - 138 K C 178.900 - 138 K CA 59.411 - 138 K CB 31.931 - 138 K HN 7.420 - 138 K HA 3.700 - 139 K N 116.000 - 139 K C 179.100 - 139 K CA 59.411 - 139 K CB 33.131 - 139 K HN 7.750 - 139 K HA 3.960 - 140 I N 120.200 - 140 I C 176.100 - 140 I CA 64.591 - 140 I CB 38.701 - 140 I HN 7.480 - 140 I HA 4.040 - 141 M N 122.300 - 141 M C 178.200 - 141 M CA 55.611 - 141 M CB 32.391 - 141 M HN 7.600 - 141 M HA 4.550 - 142 K N 119.800 - 142 K C 177.800 - 142 K CA 59.011 - 142 K CB 32.431 - 142 K HN 7.720 - 142 K HA 3.740 - 143 Q N 116.600 - 143 Q C 175.600 - 143 Q CA 58.911 - 143 Q CB 27.891 - 143 Q HN 7.590 - 143 Q HA 4.050 - 144 F N 119.100 - 144 F C 180.100 - 144 F CA 61.771 - 144 F CB 40.231 - 144 F HN 7.510 - 144 F HA 4.700 - 145 I N 119.900 - 145 I C 177.700 - 145 I CA 66.091 - 145 I CB 38.301 - 145 I HN 8.160 - 145 I HA 3.080 - 148 R N 120.800 - 148 R CA 53.711 - 148 R CB 31.131 - 148 R HN 8.480 - 148 R HA 4.580 - 149 P C 178.300 - 149 P CA 65.811 - 149 P CB 30.531 - 150 Q N 113.300 - 150 Q C 178.700 - 150 Q CA 58.911 - 150 Q CB 27.391 - 150 Q HN 8.240 - 150 Q HA 4.240 - 151 D N 122.600 - 151 D C 177.000 - 151 D CA 56.571 - 151 D CB 41.531 - 151 D HN 7.290 - 151 D HA 4.670 - 152 W N 119.700 - 152 W C 176.400 - 152 W CA 58.171 - 152 W CB 30.131 - 152 W HN 7.550 - 152 W HA 5.100 - 153 F N 114.100 - 153 F C 178.700 - 153 F CA 59.071 - 153 F CB 36.231 - 153 F HN 8.410 - 153 F HA 4.000 - 154 E N 117.900 - 154 E C 177.800 - 154 E CA 59.311 - 154 E CB 29.991 - 154 E HN 7.740 - 154 E HA 4.420 - 155 D N 118.800 - 155 D C 176.300 - 155 D CA 55.971 - 155 D CB 43.031 - 155 D HN 7.520 - 155 D HA 4.010 - 156 I N 105.200 - 156 I C 176.400 - 156 I CA 59.991 - 156 I CB 38.101 - 156 I HN 6.770 - 156 I HA 4.640 - 157 G N 108.900 - 157 G C 174.200 - 157 G CA 47.021 - 157 G HN 7.680 - 157 G HA2 4.290 - 157 G HA3 3.900 - 158 E N 126.200 - 158 E CA 57.311 - 158 E CB 31.291 - 158 E HN 8.530 - 158 E HA 4.290 - -S2 -9 0.876615478375 K -10 0.87766866132 W -11 0.879828901748 D -12 0.866186614377 Q -13 0.856832808811 K -14 0.862775051442 G -15 0.878210411624 M -16 0.897935440273 D -17 0.8988684561 I -18 0.904698363585 A -19 0.905143984867 Y -20 0.912188660777 E -21 0.908216235496 E -22 0.896643224971 A -23 0.880314512765 A -24 0.871995950723 L -25 0.880437368843 G -26 0.893776987451 Y -30 0.819401538088 G -31 0.805969901004 V -32 0.823227111464 P -33 0.840038886632 I -34 0.873246201144 G -35 0.887012911881 G -36 0.903919330255 C -37 0.900206838563 L -38 0.88518135689 I -39 0.838589935891 N -40 0.824324944471 N -41 0.826626669994 K -42 0.852480518005 D -43 0.845483622527 G -44 0.795477248406 S -45 0.779303106261 V -46 0.797908428962 L -47 0.851163062092 G -48 0.876538736168 R -49 0.8525269275 G -50 0.854277862567 H -51 0.857450095538 N -52 0.893716598888 M -53 0.906554540829 R -54 0.914126837965 F -55 0.896529480845 Q -56 0.862613978569 K -57 0.81378275605 G -58 0.758825793549 S -59 0.719687411836 A -60 0.723257022724 T -61 0.77588927575 L -62 0.852655081588 H -63 0.906591077562 G -64 0.9181683987 E -65 0.905103987784 I -66 0.896519715021 S -67 0.893368279534 T -68 0.893484785221 L -69 0.876049022253 E -70 0.853546563315 N -71 0.83781134761 C -72 0.83690306459 G -73 0.819842322604 R -74 0.817588231328 L -75 0.814945079548 E -76 0.847454685822 G -77 0.87291840419 K -78 0.897586011564 V -79 0.898687600764 Y -80 0.887748530569 K -81 0.872646657863 D -82 0.874129848289 T -83 0.877942660117 T -84 0.898362713932 L -85 0.906750481539 Y -86 0.921976179709 T -87 0.916005138933 T -88 0.909328495698 L -89 0.872212452495 S -90 0.866232306906 P -91 0.867311658891 C -92 0.908053503641 D -93 0.922213590599 M -94 0.926925256682 C -95 0.895755729355 T -96 0.87286264612 G -97 0.866394477005 A -98 0.88765849545 I -99 0.905607024149 I -100 0.895759979854 M -101 0.854380498813 Y -102 0.814488762742 G -103 0.819906205569 I -104 0.856909262867 P -105 0.90984774708 R -106 0.924190444349 C -107 0.923693036151 V -108 0.905308773407 V -109 0.883039637002 G -110 0.868251512072 E -111 0.862445885276 N -112 0.869761375848 V -113 0.874600153585 N -114 0.882418046414 F -115 0.877208429383 K -116 0.856924607209 S -117 0.849856092348 K -118 0.854116456625 G -119 0.877570645921 E -120 0.882284795979 K -121 0.888689076111 Y -122 0.896206793407 L -123 0.901643275939 Q -124 0.878918127918 T -125 0.816994976855 R -126 0.731464060789 G -127 0.721011905819 H -128 0.751421144799 E -129 0.838078849469 V -130 0.846362445723 V -131 0.827957530682 V -132 0.78850860631 V -133 0.802358618393 D -134 0.835785410481 D -135 0.888222205489 E -136 0.903307053254 R -137 0.904676183872 C -138 0.899891236648 K -139 0.872767825085 K -140 0.843676695611 I -141 0.824899733172 M -142 0.84148491713 K -143 0.871252065648 Q -144 0.899143260002 F -145 0.904848397711 I -148 0.821070831069 R -149 0.831825800525 P -150 0.850354147586 Q -151 0.869855757567 D -152 0.868630543888 W -153 0.879482285441 F -154 0.888429966612 E -155 0.889950137504 D -156 0.864734719918 I -157 0.810910618958 G -158 0.783393237357 E - -pH -7.00 diff --git a/train_model/shifts/6224.tab b/train_model/shifts/6224.tab deleted file mode 100644 index e9d1b2d..0000000 --- a/train_model/shifts/6224.tab +++ /dev/null @@ -1,842 +0,0 @@ -REMARK 9 N HN 8.390 92.393 35.197 -REMARK 9 N HA 4.930 92.393 35.197 -REMARK 9 N C 173.400 92.393 35.197 -REMARK 9 N CA 50.400 92.393 35.197 -REMARK 9 N N 124.405 92.393 35.197 -REMARK 10 P HA 4.220 94.047 35.197 -REMARK 10 P C 177.200 94.047 35.197 -REMARK 10 P CA 63.900 94.047 35.197 -REMARK 10 P CB 32.100 94.047 35.197 -REMARK 10 P CG 27.200 94.047 35.197 -REMARK 11 Q HN 8.210 92.743 35.197 -REMARK 11 Q HA 4.170 92.743 35.197 -REMARK 11 Q C 176.000 92.743 35.197 -REMARK 11 Q CA 56.600 92.743 35.197 -REMARK 11 Q CB 28.900 92.743 35.197 -REMARK 11 Q CG 31.600 92.743 35.197 -REMARK 11 Q N 118.805 92.743 35.197 -REMARK 12 D HN 7.900 86.870 35.197 -REMARK 12 D HA 4.660 86.870 35.197 -REMARK 12 D C 176.000 86.870 35.197 -REMARK 12 D CA 54.200 86.870 35.197 -REMARK 12 D CB 41.400 86.870 35.197 -REMARK 12 D N 122.205 86.870 35.197 -REMARK 13 F HN 7.580 71.390 35.197 -REMARK 13 F HA 4.230 71.390 35.197 -REMARK 13 F C 174.300 71.390 35.197 -REMARK 13 F CA 55.100 71.390 35.197 -REMARK 13 F CB 37.700 71.390 35.197 -REMARK 13 F N 121.205 71.390 35.197 -REMARK 47 Q HN 8.730 56.983 35.197 -REMARK 47 Q HA 4.310 56.983 35.197 -REMARK 47 Q C 176.000 56.983 35.197 -REMARK 47 Q CA 53.800 56.983 35.197 -REMARK 47 Q CB 26.800 56.983 35.197 -REMARK 47 Q CG 31.600 56.983 35.197 -REMARK 47 Q N 125.205 56.983 35.197 -REMARK 48 T HN 8.110 67.150 35.197 -REMARK 48 T HA 4.360 67.150 35.197 -REMARK 48 T C 174.800 67.150 35.197 -REMARK 48 T CA 60.100 67.150 35.197 -REMARK 48 T CB 69.700 67.150 35.197 -REMARK 48 T N 116.805 67.150 35.197 -REMARK 49 G HN 8.310 81.817 35.197 -REMARK 49 G C 174.400 81.817 35.197 -REMARK 49 G CA 45.600 81.817 35.197 -REMARK 49 G N 112.805 81.817 35.197 -REMARK 50 C HN 8.340 89.980 35.197 -REMARK 50 C HA 4.440 89.980 35.197 -REMARK 50 C C 174.400 89.980 35.197 -REMARK 50 C CA 58.700 89.980 35.197 -REMARK 50 C CB 27.800 89.980 35.197 -REMARK 50 C N 120.205 89.980 35.197 -REMARK 51 A HN 8.220 86.750 35.197 -REMARK 51 A HA 4.360 86.750 35.197 -REMARK 51 A C 177.000 86.750 35.197 -REMARK 51 A CA 52.600 86.750 35.197 -REMARK 51 A CB 19.300 86.750 35.197 -REMARK 51 A N 124.305 86.750 35.197 -REMARK 52 G HN 7.810 73.593 35.197 -REMARK 52 G HA2 3.910 73.593 35.197 -REMARK 52 G HA3 3.910 73.593 35.197 -REMARK 52 G C 173.000 73.593 35.197 -REMARK 52 G CA 42.400 73.593 35.197 -REMARK 52 G N 108.805 73.593 35.197 -REMARK 110 A HN 7.530 58.140 35.197 -REMARK 110 A HA 4.410 58.140 35.197 -REMARK 110 A C 177.400 58.140 35.197 -REMARK 110 A CA 52.200 58.140 35.197 -REMARK 110 A CB 19.600 58.140 35.197 -REMARK 110 A N 123.905 58.140 35.197 -REMARK 112 N HN 8.250 88.583 35.197 -REMARK 112 N HA 4.670 88.583 35.197 -REMARK 112 N C 175.300 88.583 35.197 -REMARK 112 N CA 53.500 88.583 35.197 -REMARK 112 N CB 39.200 88.583 35.197 -REMARK 112 N N 119.505 88.583 35.197 -REMARK 114 C HN 8.340 95.500 35.197 -REMARK 114 C HA 4.560 95.500 35.197 -REMARK 114 C C 175.100 95.500 35.197 -REMARK 114 C CA 58.700 95.500 35.197 -REMARK 114 C CB 28.300 95.500 35.197 -REMARK 114 C N 119.905 95.500 35.197 -REMARK 115 G HN 8.390 84.997 35.197 -REMARK 115 G HA2 4.010 84.997 35.197 -REMARK 115 G HA3 4.040 84.997 35.197 -REMARK 115 G C 174.000 84.997 35.197 -REMARK 115 G CA 45.500 84.997 35.197 -REMARK 115 G N 112.105 84.997 35.197 -REMARK 116 C HN 8.250 71.633 35.197 -REMARK 116 C HA 4.580 71.633 35.197 -REMARK 116 C C 175.000 71.633 35.197 -REMARK 116 C CA 58.500 71.633 35.197 -REMARK 116 C CB 28.300 71.633 35.197 -REMARK 116 C N 119.705 71.633 35.197 - -DATA SEQUENCE MDMHSGTFNP QDFAWQGLTL TPAAAIHIRE LVAKQPGMVG VRLGVKQTGC -DATA SEQUENCE AGFGYVLDSV SEPDKDDLLF EHDGAKLFVP LQAMPFIDGT EVDFVREGLN -DATA SEQUENCE QIFKFHNPKA QNECGCGESF GVLEHHHHHH - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M HA 4.350 - 1 M CA 53.800 - 1 M CB 33.100 - 2 D HN 8.410 - 2 D HA 4.660 - 2 D C 175.900 - 2 D CA 54.200 - 2 D CB 41.400 - 2 D N 122.205 - 3 M HN 7.810 - 3 M HA 4.370 - 3 M C 176.100 - 3 M CA 55.600 - 3 M CB 32.500 - 3 M N 108.805 - 4 H HN 8.440 - 4 H HA 4.340 - 4 H C 175.200 - 4 H CA 56.100 - 4 H CB 30.100 - 4 H N 120.905 - 5 S HN 8.240 - 5 S HA 4.690 - 5 S C 175.000 - 5 S CA 58.700 - 5 S CB 63.800 - 5 S N 117.905 - 6 G HN 8.450 - 6 G HA2 3.990 - 6 G HA3 3.990 - 6 G C 174.100 - 6 G CA 45.410 - 6 G N 112.085 - 7 T HN 7.940 - 7 T HA 4.300 - 7 T C 174.000 - 7 T CA 61.800 - 7 T CB 69.900 - 7 T N 114.805 - 8 F HN 8.210 - 8 F HA 4.590 - 8 F C 174.400 - 8 F CA 57.500 - 8 F CB 39.800 - 8 F N 124.105 - 14 A HN 7.560 - 14 A HA 4.200 - 14 A C 176.100 - 14 A CA 51.100 - 14 A CB 18.500 - 14 A N 127.605 - 15 W HN 7.410 - 15 W C 177.200 - 15 W CA 55.600 - 15 W CB 30.200 - 15 W N 122.505 - 16 Q HA 4.140 - 16 Q C 179.200 - 16 Q CA 56.900 - 16 Q CB 29.500 - 16 Q CG 34.000 - 17 G HN 10.650 - 17 G C 172.700 - 17 G CA 44.300 - 17 G N 110.605 - 18 L HA 4.860 - 18 L CA 54.900 - 18 L CB 44.900 - 19 T HN 8.110 - 19 T HA 4.540 - 19 T C 172.700 - 19 T CA 59.400 - 19 T CB 72.000 - 19 T N 110.205 - 20 L HN 7.920 - 20 L HA 5.150 - 20 L CA 52.800 - 20 L CB 45.400 - 20 L N 121.105 - 21 T HN 8.530 - 21 T C 172.900 - 21 T CA 60.400 - 21 T CB 68.000 - 21 T N 114.205 - 22 P HA 4.230 - 22 P C 179.000 - 22 P CA 66.100 - 22 P CB 31.600 - 23 A HN 8.280 - 23 A HA 4.150 - 23 A C 181.200 - 23 A CA 55.100 - 23 A CB 19.700 - 23 A N 118.105 - 24 A HN 7.900 - 24 A HA 3.930 - 24 A C 178.600 - 24 A CA 55.300 - 24 A CB 18.900 - 24 A N 122.205 - 25 A HN 8.580 - 25 A HA 3.830 - 25 A C 179.300 - 25 A CA 58.900 - 25 A CB 18.500 - 25 A N 121.805 - 26 I HN 8.340 - 26 I HA 3.560 - 26 I C 178.200 - 26 I CA 65.200 - 26 I CB 38.400 - 26 I N 118.305 - 27 H HN 7.440 - 27 H HA 4.210 - 27 H C 176.900 - 27 H CA 59.100 - 27 H CB 28.800 - 27 H N 118.705 - 28 I HN 8.490 - 28 I HA 3.360 - 28 I C 177.200 - 28 I CA 66.500 - 28 I CB 38.000 - 28 I N 119.905 - 29 R HN 8.100 - 29 R HA 3.900 - 29 R C 179.700 - 29 R CA 60.500 - 29 R CB 30.200 - 29 R CG 28.100 - 29 R N 118.305 - 30 E HN 7.900 - 30 E HA 3.980 - 30 E C 178.800 - 30 E CA 59.200 - 30 E CB 29.200 - 30 E CG 36.600 - 30 E N 121.605 - 31 L HN 8.000 - 31 L HA 3.830 - 31 L C 179.700 - 31 L CA 57.900 - 31 L CB 42.000 - 31 L N 122.005 - 32 V HN 8.130 - 32 V HA 3.640 - 32 V C 178.100 - 32 V CA 66.000 - 32 V CB 31.700 - 32 V N 120.205 - 33 A HN 7.580 - 33 A HA 4.060 - 33 A C 179.300 - 33 A CA 54.100 - 33 A CB 18.300 - 33 A N 120.705 - 34 K HN 7.280 - 34 K HA 4.290 - 34 K C 175.900 - 34 K CA 56.500 - 34 K CB 33.600 - 34 K CG 25.100 - 34 K N 116.005 - 35 Q HN 7.500 - 35 Q CA 52.300 - 35 Q CB 30.400 - 35 Q N 122.205 - 36 P HA 4.310 - 36 P C 178.000 - 36 P CA 64.200 - 36 P CB 31.600 - 36 P CG 27.500 - 37 G HN 8.710 - 37 G HA2 4.290 - 37 G HA3 3.570 - 37 G C 174.000 - 37 G CA 44.300 - 37 G N 115.105 - 38 M HN 8.070 - 38 M HA 4.420 - 38 M C 176.600 - 38 M CA 56.200 - 38 M CB 33.400 - 38 M N 121.305 - 39 V HN 9.170 - 39 V HA 4.620 - 39 V C 176.800 - 39 V CA 61.400 - 39 V CB 34.100 - 39 V N 117.905 - 40 G HN 7.650 - 40 G HA2 4.050 - 40 G C 170.700 - 40 G CA 45.800 - 40 G N 109.105 - 41 V HN 8.440 - 41 V HA 5.260 - 41 V C 172.900 - 41 V CA 58.900 - 41 V CB 35.000 - 41 V N 114.405 - 42 R HN 9.420 - 42 R C 173.700 - 42 R CA 53.500 - 42 R CB 34.400 - 42 R N 125.805 - 43 L HN 8.760 - 43 L HA 5.080 - 43 L C 173.000 - 43 L CA 53.300 - 43 L CB 45.900 - 43 L CG 27.000 - 43 L N 132.005 - 44 G HN 8.600 - 44 G HA2 3.560 - 44 G HA3 4.340 - 44 G C 172.800 - 44 G CA 42.900 - 44 G N 110.905 - 45 V HN 7.980 - 45 V HA 5.090 - 45 V C 175.300 - 45 V CA 58.900 - 45 V CB 33.100 - 45 V N 112.905 - 46 K HN 8.490 - 46 K HA 4.460 - 46 K C 175.200 - 46 K CA 54.400 - 46 K CB 35.100 - 46 K CG 24.100 - 46 K N 124.005 - 53 F HN 7.880 - 53 F HA 4.910 - 53 F C 174.200 - 53 F CA 56.800 - 53 F CB 41.000 - 53 F N 119.205 - 54 G HN 8.420 - 54 G HA2 3.510 - 54 G HA3 4.280 - 54 G C 172.200 - 54 G CA 43.600 - 54 G N 109.305 - 55 Y HN 8.290 - 55 Y HA 4.830 - 55 Y C 176.000 - 55 Y CA 57.800 - 55 Y CB 40.500 - 55 Y N 120.505 - 56 V HN 8.290 - 56 V HA 4.310 - 56 V C 173.300 - 56 V CA 60.900 - 56 V CB 34.600 - 56 V N 121.405 - 57 L HN 8.530 - 57 L C 175.100 - 57 L CA 53.300 - 57 L CB 45.100 - 57 L N 129.305 - 58 D HN 8.780 - 58 D HA 5.200 - 58 D C 175.700 - 58 D CA 52.600 - 58 D CB 45.100 - 58 D N 124.505 - 59 S HN 8.830 - 59 S HA 4.690 - 59 S C 173.600 - 59 S CA 59.100 - 59 S CB 64.100 - 59 S N 118.205 - 60 V HN 8.240 - 60 V HA 4.410 - 60 V C 174.400 - 60 V CA 60.700 - 60 V CB 35.500 - 60 V N 120.205 - 61 S HN 8.840 - 61 S HA 4.830 - 61 S C 173.400 - 61 S CA 58.900 - 61 S CB 64.300 - 61 S N 122.005 - 62 E HN 7.410 - 62 E C 172.400 - 62 E CA 53.200 - 62 E CB 30.900 - 62 E N 121.605 - 63 P HA 3.710 - 63 P C 176.100 - 63 P CA 62.100 - 63 P CB 31.800 - 63 P CG 26.800 - 64 D HN 8.680 - 64 D HA 4.590 - 64 D C 178.100 - 64 D CA 53.600 - 64 D CB 43.100 - 64 D N 124.605 - 65 K HN 8.570 - 65 K HA 4.030 - 65 K C 176.600 - 65 K CA 58.900 - 65 K CB 32.100 - 65 K CG 23.800 - 65 K N 125.305 - 66 D HN 8.340 - 66 D HA 4.850 - 66 D C 175.700 - 66 D CA 54.200 - 66 D CB 41.000 - 66 D N 118.305 - 67 D HN 7.330 - 67 D HA 4.820 - 67 D C 177.200 - 67 D CA 54.900 - 67 D CB 41.200 - 67 D N 120.905 - 68 L HN 9.210 - 68 L HA 4.330 - 68 L C 175.000 - 68 L CA 54.800 - 68 L CB 43.300 - 68 L CG 28.500 - 68 L N 126.405 - 69 L HN 7.640 - 69 L HA 4.540 - 69 L C 174.600 - 69 L CA 53.500 - 69 L CB 43.600 - 69 L CG 25.700 - 69 L N 122.005 - 70 F HN 9.180 - 70 F HA 4.640 - 70 F C 173.000 - 70 F CA 57.000 - 70 F CB 40.100 - 70 F N 129.105 - 71 E HN 8.520 - 71 E HA 5.400 - 71 E C 176.300 - 71 E CA 54.200 - 71 E CB 33.200 - 71 E CG 36.500 - 71 E N 123.605 - 72 H HN 8.510 - 72 H HA 4.660 - 72 H C 174.200 - 72 H CA 56.200 - 72 H CB 31.100 - 72 H N 126.905 - 73 D HN 9.030 - 73 D HA 4.160 - 73 D C 175.600 - 73 D CA 54.800 - 73 D CB 40.100 - 73 D N 128.305 - 74 G HN 8.600 - 74 G HA2 3.600 - 74 G HA3 4.130 - 74 G C 173.700 - 74 G CA 45.500 - 74 G N 105.505 - 75 A HN 8.100 - 75 A HA 4.380 - 75 A C 175.500 - 75 A CA 51.000 - 75 A CB 21.200 - 75 A N 126.005 - 76 K HN 8.740 - 76 K HA 4.160 - 76 K C 171.600 - 76 K CA 56.900 - 76 K CB 34.300 - 76 K N 122.805 - 77 L HN 8.120 - 77 L HA 4.940 - 77 L C 173.700 - 77 L CA 52.900 - 77 L CB 45.200 - 77 L CG 27.000 - 77 L N 126.505 - 78 F HN 9.570 - 78 F HA 5.690 - 78 F C 175.900 - 78 F CA 56.200 - 78 F CB 41.100 - 78 F N 127.305 - 79 V HN 9.120 - 79 V C 173.500 - 79 V CA 58.300 - 79 V CB 37.800 - 79 V N 122.205 - 80 P HA 4.800 - 80 P C 178.600 - 80 P CA 62.500 - 80 P CB 32.300 - 80 P CG 27.500 - 81 L HN 8.540 - 81 L HA 3.820 - 81 L C 180.100 - 81 L CA 58.700 - 81 L CB 42.000 - 81 L CG 27.400 - 81 L N 127.905 - 82 Q HN 8.710 - 82 Q HA 4.010 - 82 Q C 176.700 - 82 Q CA 58.100 - 82 Q CB 28.300 - 82 Q CG 34.000 - 82 Q N 114.805 - 83 A HN 7.780 - 83 A HA 4.410 - 83 A C 178.800 - 83 A CA 52.600 - 83 A CB 19.600 - 83 A N 119.305 - 84 M HN 7.100 - 84 M C 174.800 - 84 M CA 57.300 - 84 M N 119.205 - 86 F HA 4.330 - 86 F C 176.700 - 86 F CA 58.400 - 86 F CB 40.300 - 87 I HN 7.080 - 87 I HA 4.680 - 87 I C 176.300 - 87 I CA 59.900 - 87 I CB 40.900 - 87 I N 108.305 - 88 D HN 8.300 - 88 D C 176.800 - 88 D CA 57.400 - 88 D CB 40.900 - 88 D N 126.005 - 89 G HN 7.400 - 89 G HA2 3.680 - 89 G HA3 3.680 - 89 G C 174.900 - 89 G CA 44.800 - 89 G N 113.705 - 90 T HN 7.800 - 90 T C 172.200 - 90 T CA 65.600 - 90 T CB 69.200 - 90 T N 121.105 - 91 E HN 8.240 - 91 E C 174.800 - 91 E CA 54.200 - 91 E CB 33.500 - 91 E CG 37.800 - 91 E N 126.905 - 92 V HN 9.020 - 92 V C 174.400 - 92 V CA 62.100 - 92 V CB 32.300 - 92 V N 131.505 - 93 D HN 9.010 - 93 D C 174.600 - 93 D CA 50.500 - 93 D CB 45.900 - 93 D N 127.705 - 94 F HN 8.550 - 94 F HA 4.810 - 94 F C 173.100 - 94 F CA 57.700 - 94 F CB 42.700 - 94 F N 124.605 - 95 V HN 8.050 - 95 V HA 4.090 - 95 V C 172.600 - 95 V CA 59.300 - 95 V CB 35.800 - 95 V N 123.405 - 96 R HN 7.970 - 96 R HA 4.500 - 96 R C 175.600 - 96 R CA 54.700 - 96 R CB 30.900 - 96 R CG 27.600 - 96 R N 122.705 - 97 E HN 8.260 - 97 E HA 4.390 - 97 E C 175.900 - 97 E CA 54.900 - 97 E CB 31.000 - 97 E CG 36.000 - 97 E N 128.405 - 98 G HN 8.810 - 98 G HA2 3.580 - 98 G HA3 3.960 - 98 G C 175.000 - 98 G CA 46.800 - 98 G N 117.605 - 99 L HN 8.870 - 99 L HA 4.250 - 99 L C 177.200 - 99 L CA 55.400 - 99 L CB 42.200 - 99 L CG 27.100 - 99 L N 127.805 - 100 N HN 8.000 - 100 N C 173.900 - 100 N CA 52.700 - 100 N CB 40.200 - 100 N N 119.005 - 101 Q HN 8.420 - 101 Q HA 4.000 - 101 Q C 174.400 - 101 Q CA 55.100 - 101 Q CB 30.000 - 101 Q CG 34.100 - 101 Q N 124.105 - 102 I HN 7.970 - 102 I CA 60.100 - 102 I CB 42.400 - 102 I N 121.505 - 103 F HA 4.540 - 103 F C 175.100 - 103 F CA 58.600 - 103 F CB 40.800 - 104 K HN 7.970 - 104 K C 174.400 - 104 K CA 54.000 - 104 K CB 36.500 - 104 K N 121.505 - 105 F HN 8.250 - 105 F HA 4.830 - 105 F C 175.000 - 105 F CA 55.500 - 105 F CB 40.200 - 105 F N 120.805 - 106 H HN 8.950 - 106 H HA 5.030 - 106 H C 173.200 - 106 H CA 54.100 - 106 H CB 29.900 - 106 H N 125.105 - 107 N HN 8.750 - 107 N HA 4.660 - 107 N C 174.900 - 107 N CA 49.900 - 107 N CB 41.100 - 107 N N 126.705 - 108 P HA 4.380 - 108 P C 177.500 - 108 P CA 64.200 - 108 P CB 32.200 - 108 P CG 27.100 - 109 K HN 8.000 - 109 K HA 4.270 - 109 K C 176.800 - 109 K CA 56.700 - 109 K CB 32.400 - 109 K CG 25.300 - 109 K N 118.905 - 111 Q HN 8.250 - 111 Q HA 4.280 - 111 Q C 176.000 - 111 Q CA 56.600 - 111 Q CB 29.300 - 111 Q CG 33.800 - 111 Q N 120.405 - 113 E HN 8.480 - 113 E HA 4.330 - 113 E C 176.600 - 113 E CA 57.100 - 113 E CB 27.800 - 113 E CG 33.900 - 113 E N 121.805 - 117 G HN 8.550 - 117 G HA2 3.970 - 117 G HA3 3.970 - 117 G C 173.900 - 117 G CA 45.500 - 117 G N 112.605 - 118 E HN 8.240 - 118 E HA 4.470 - 118 E C 176.300 - 118 E CA 56.300 - 118 E CB 30.900 - 118 E CG 36.400 - 118 E N 121.705 - 119 S HN 8.320 - 119 S HA 4.560 - 119 S C 173.600 - 119 S CA 58.000 - 119 S CB 64.300 - 119 S N 117.705 - 120 F HN 8.330 - 120 F HA 4.830 - 120 F C 175.600 - 120 F CA 57.300 - 120 F CB 40.400 - 120 F N 122.405 - 121 G HN 8.460 - 121 G HA2 3.930 - 121 G HA3 3.930 - 121 G C 173.000 - 121 G CA 45.300 - 121 G N 110.405 - 122 V HN 8.090 - 122 V HA 4.340 - 122 V C 175.900 - 122 V CA 61.700 - 122 V CB 33.500 - 122 V N 119.205 - 123 L HN 8.450 - 123 L HA 4.340 - 123 L C 176.800 - 123 L CA 55.100 - 123 L CB 42.500 - 123 L N 126.305 - 124 E HN 8.410 - 124 E HA 4.250 - 124 E C 175.900 - 124 E CA 56.100 - 124 E CB 30.600 - 124 E CG 36.200 - 124 E N 123.905 - 125 H HN 8.320 - 125 H C 174.800 - 125 H N 121.505 - -S2 -1 0.334360280079 M -2 0.333467531808 D -3 0.340751162548 M -4 0.385779558721 H -5 0.387899473652 S -6 0.400232939867 G -7 0.399690935857 T -8 0.454646515029 F -14 0.741846696225 A -15 0.768341372582 W -16 0.807782825432 Q -17 0.838974191486 G -18 0.860759566161 L -19 0.863492621106 T -20 0.861862183284 L -21 0.852045702936 T -22 0.855647628066 P -23 0.8679937433 A -24 0.883475705905 A -25 0.899639341474 A -26 0.907085039448 I -27 0.917595689531 H -28 0.918804820182 I -29 0.916720073632 R -30 0.904321567384 E -31 0.890571338011 L -32 0.862275959692 V -33 0.817646059325 A -34 0.738295098518 K -35 0.713868360606 Q -36 0.688863551686 P -37 0.720094741025 G -38 0.726159103538 M -39 0.793785489018 V -40 0.853514754243 G -41 0.919984430636 V -42 0.926733028951 R -43 0.923560591216 L -44 0.900910493911 G -45 0.884153993338 V -46 0.8468526479 K -53 0.799192291101 F -54 0.789985247323 G -55 0.792804132797 Y -56 0.82062933978 V -57 0.829451166774 L -58 0.817754788325 D -59 0.789351445382 S -60 0.788378442979 V -61 0.798107501989 S -62 0.825648655003 E -63 0.832620291033 P -64 0.820813049068 D -65 0.79939611212 K -66 0.787967569774 D -67 0.804117382087 D -68 0.824544600459 L -69 0.850902387352 L -70 0.853892745464 F -71 0.855792351979 E -72 0.816608024062 H -73 0.798531398276 D -74 0.780354997321 G -75 0.815323849558 A -76 0.850949855628 K -77 0.892780353321 L -78 0.898496011973 F -79 0.893994015258 V -80 0.880741138756 P -81 0.868530586085 L -82 0.844952960067 Q -83 0.828832444865 A -84 0.82150936873 M -86 0.853500470361 F -87 0.870169360289 I -88 0.881401454267 D -89 0.880638726584 G -90 0.881852499591 T -91 0.867067040106 E -92 0.854725262061 V -93 0.847520171114 D -94 0.844250128387 F -95 0.835912589361 V -96 0.807003746738 R -97 0.778104711833 E -98 0.755159046733 G -99 0.738204172283 L -100 0.737367958759 N -101 0.723406091304 Q -102 0.729649689963 I -103 0.734531430833 F -104 0.770305255611 K -105 0.794864136868 F -106 0.800031888025 H -107 0.763426518883 N -108 0.630261693329 P -109 0.474122434548 K -111 0.344962477021 Q -113 0.472200308146 E -117 0.330510980656 G -118 0.39235614351 E -119 0.472799844673 S -120 0.531672283325 F -121 0.504661528647 G -122 0.479229022969 V -123 0.410596644702 L -124 0.403460500651 E -125 0.387322479465 H - -pH -7.00 diff --git a/train_model/shifts/6226.tab b/train_model/shifts/6226.tab deleted file mode 100644 index 3b75041..0000000 --- a/train_model/shifts/6226.tab +++ /dev/null @@ -1,923 +0,0 @@ -REMARK 3 P HA 4.270 42.323 17.943 -REMARK 3 P C 175.300 42.323 17.943 -REMARK 3 P CA 62.800 42.323 17.943 -REMARK 3 P CB 32.300 42.323 17.943 -REMARK 3 P CG 27.200 42.323 17.943 -REMARK 4 K HN 7.970 33.227 17.943 -REMARK 4 K HA 4.160 33.227 17.943 -REMARK 4 K C 175.600 33.227 17.943 -REMARK 4 K CA 56.300 33.227 17.943 -REMARK 4 K CB 33.100 33.227 17.943 -REMARK 4 K CG 24.700 33.227 17.943 -REMARK 4 K N 121.833 33.227 17.943 -REMARK 37 K HN 8.540 29.917 17.943 -REMARK 37 K HA 4.450 29.917 17.943 -REMARK 37 K C 175.800 29.917 17.943 -REMARK 37 K CA 55.500 29.917 17.943 -REMARK 37 K CB 35.900 29.917 17.943 -REMARK 37 K CG 24.900 29.917 17.943 -REMARK 37 K N 120.933 29.917 17.943 -REMARK 38 G HN 8.800 33.700 17.943 -REMARK 38 G HA2 4.550 33.700 17.943 -REMARK 38 G HA3 3.770 33.700 17.943 -REMARK 38 G C 173.700 33.700 17.943 -REMARK 38 G CA 44.400 33.700 17.943 -REMARK 38 G N 111.133 33.700 17.943 -REMARK 39 P HA 4.120 35.073 17.943 -REMARK 39 P C 178.800 35.073 17.943 -REMARK 39 P CA 65.400 35.073 17.943 -REMARK 39 P CB 32.200 35.073 17.943 -REMARK 39 P CG 27.500 35.073 17.943 -REMARK 40 T HN 8.120 32.163 17.943 -REMARK 40 T HA 4.210 32.163 17.943 -REMARK 40 T C 174.400 32.163 17.943 -REMARK 40 T CA 62.600 32.163 17.943 -REMARK 40 T CB 68.700 32.163 17.943 -REMARK 40 T N 107.033 32.163 17.943 - -DATA SEQUENCE MKPKFFYIKS ELNGKVLDIE GQNPAPGSKI ITWDQKKGPT AVNQLWYTDQ -DATA SEQUENCE QGVIRSKLND FAIDASHEQI ETQPFDPNNP KRAWIVSGNT IAQLSDRDIV -DATA SEQUENCE LDIIKSDKEA GAHICAWKQH GGPNQKFIIE SE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 5 F HN 8.100 - 5 F HA 5.530 - 5 F C 176.200 - 5 F CA 56.800 - 5 F CB 42.000 - 5 F N 119.133 - 6 F HN 9.270 - 6 F HA 5.440 - 6 F C 174.400 - 6 F CA 55.600 - 6 F CB 42.200 - 6 F N 117.833 - 7 Y HN 9.800 - 7 Y HA 5.270 - 7 Y C 176.300 - 7 Y CA 57.000 - 7 Y CB 41.500 - 7 Y N 118.233 - 8 I HN 9.470 - 8 I HA 4.500 - 8 I C 173.900 - 8 I CA 62.100 - 8 I CB 38.500 - 8 I N 122.833 - 9 K HN 9.270 - 9 K HA 4.960 - 9 K C 175.200 - 9 K CA 54.800 - 9 K CB 35.200 - 9 K CG 23.700 - 9 K N 128.133 - 10 S HN 9.350 - 10 S HA 4.210 - 10 S C 174.100 - 10 S CA 58.300 - 10 S CB 63.800 - 10 S N 120.533 - 11 E HN 8.120 - 11 E HA 4.100 - 11 E C 176.600 - 11 E CA 58.600 - 11 E CB 30.400 - 11 E CG 37.600 - 11 E N 129.633 - 12 L HN 8.060 - 12 L HA 3.890 - 12 L C 177.800 - 12 L CA 57.300 - 12 L CB 42.400 - 12 L CG 26.100 - 12 L N 120.633 - 13 N HN 6.750 - 13 N HA 4.770 - 13 N C 175.900 - 13 N CA 52.000 - 13 N CB 39.700 - 13 N CG 175.400 - 13 N N 109.533 - 14 G HN 8.040 - 14 G HA2 4.070 - 14 G HA3 3.680 - 14 G C 174.100 - 14 G CA 46.500 - 14 G N 109.333 - 15 K HN 7.590 - 15 K HA 4.450 - 15 K C 174.600 - 15 K CA 56.100 - 15 K CB 32.800 - 15 K CG 26.900 - 15 K N 119.733 - 16 V HN 8.870 - 16 V HA 5.730 - 16 V C 175.900 - 16 V CA 58.300 - 16 V CB 33.400 - 16 V N 110.433 - 17 L HN 8.300 - 17 L HA 4.630 - 17 L C 178.900 - 17 L CA 57.100 - 17 L CB 41.700 - 17 L CG 28.900 - 17 L N 120.633 - 18 D HN 9.280 - 18 D HA 5.120 - 18 D C 174.000 - 18 D CA 53.400 - 18 D CB 47.200 - 18 D N 126.233 - 19 I HN 8.360 - 19 I HA 4.130 - 19 I C 174.900 - 19 I CA 62.700 - 19 I CB 38.500 - 19 I N 123.433 - 20 E HN 8.630 - 20 E HA 3.680 - 20 E C 178.500 - 20 E CA 57.900 - 20 E CB 30.300 - 20 E CG 35.900 - 20 E N 132.333 - 21 G HA2 3.700 - 21 G HA3 3.700 - 21 G C 175.400 - 21 G CA 46.200 - 22 Q HN 8.330 - 22 Q HA 3.150 - 22 Q C 173.400 - 22 Q CA 56.400 - 22 Q CB 28.000 - 22 Q CG 34.700 - 22 Q N 114.933 - 24 P HA 4.150 - 24 P C 176.500 - 24 P CA 62.700 - 24 P CB 32.200 - 24 P CG 26.300 - 25 A HN 7.960 - 25 A HA 4.500 - 25 A C 176.400 - 25 A CA 51.100 - 25 A CB 17.900 - 25 A N 125.833 - 26 P HA 4.330 - 26 P C 176.900 - 26 P CA 63.900 - 26 P CB 31.900 - 26 P CG 27.600 - 27 G HN 9.380 - 27 G HA2 4.100 - 27 G HA3 3.620 - 27 G C 174.300 - 27 G CA 45.200 - 27 G N 113.233 - 28 S HN 7.310 - 28 S HA 4.390 - 28 S C 173.100 - 28 S CA 59.100 - 28 S CB 63.500 - 28 S N 118.733 - 29 K HN 9.090 - 29 K HA 4.440 - 29 K C 174.900 - 29 K CA 56.100 - 29 K CB 32.200 - 29 K CG 25.500 - 29 K N 124.333 - 30 I HN 6.910 - 30 I HA 4.910 - 30 I C 174.400 - 30 I CA 60.300 - 30 I CB 38.200 - 30 I N 120.533 - 31 I HN 9.260 - 31 I HA 5.380 - 31 I C 176.400 - 31 I CA 58.900 - 31 I CB 43.000 - 31 I N 122.433 - 32 T HN 8.240 - 32 T HA 5.210 - 32 T C 176.200 - 32 T CA 59.700 - 32 T CB 70.400 - 32 T N 107.733 - 33 W HN 9.610 - 33 W HA 4.590 - 33 W C 173.200 - 33 W CA 56.500 - 33 W CB 35.000 - 33 W N 123.633 - 34 D HN 6.250 - 34 D HA 4.390 - 34 D C 176.200 - 34 D CA 55.900 - 34 D CB 40.900 - 34 D N 124.433 - 35 Q HN 8.800 - 35 Q HA 4.210 - 35 Q C 175.700 - 35 Q CA 57.300 - 35 Q CB 29.600 - 35 Q CG 33.100 - 35 Q N 123.833 - 36 K HN 10.280 - 36 K HA 4.570 - 36 K C 175.200 - 36 K CA 55.100 - 36 K CB 35.000 - 36 K CG 25.200 - 36 K N 132.033 - 41 A HN 7.840 - 41 A HA 3.970 - 41 A C 176.300 - 41 A CA 52.400 - 41 A CB 19.100 - 41 A N 122.633 - 42 V HN 6.600 - 42 V HA 3.330 - 42 V C 173.200 - 42 V CA 65.600 - 42 V CB 31.300 - 42 V N 116.633 - 43 N HN 7.700 - 43 N HA 4.260 - 43 N C 172.600 - 43 N CA 54.300 - 43 N CB 37.900 - 43 N N 114.733 - 44 Q HN 8.130 - 44 Q HA 4.980 - 44 Q C 174.100 - 44 Q CA 53.700 - 44 Q CB 30.200 - 44 Q CG 33.600 - 44 Q N 117.233 - 45 L HN 6.530 - 45 L HA 4.780 - 45 L C 176.200 - 45 L CA 52.700 - 45 L CB 46.000 - 45 L CG 26.200 - 45 L N 118.733 - 46 W HN 8.910 - 46 W HA 5.210 - 46 W C 172.500 - 46 W CA 55.600 - 46 W CB 33.000 - 46 W N 125.133 - 47 Y HN 9.240 - 47 Y HA 5.020 - 47 Y C 173.300 - 47 Y CA 56.100 - 47 Y CB 41.200 - 47 Y N 116.233 - 48 T HN 8.640 - 48 T HA 5.140 - 48 T C 175.300 - 48 T CA 58.800 - 48 T CB 71.000 - 48 T N 108.233 - 49 D HN 8.760 - 49 D HA 4.620 - 49 D C 178.400 - 49 D CA 52.500 - 49 D CB 40.900 - 49 D N 125.133 - 50 Q HN 8.450 - 50 Q HA 4.090 - 50 Q C 177.200 - 50 Q CA 58.900 - 50 Q CB 28.400 - 50 Q CG 34.100 - 50 Q N 117.133 - 51 Q HN 8.410 - 51 Q HA 4.390 - 51 Q C 175.300 - 51 Q CA 55.900 - 51 Q CB 29.700 - 51 Q CG 35.100 - 51 Q N 118.733 - 52 G HN 8.100 - 52 G HA2 4.270 - 52 G HA3 3.510 - 52 G C 172.800 - 52 G CA 45.100 - 52 G N 108.533 - 53 V HN 7.970 - 53 V HA 4.090 - 53 V C 176.400 - 53 V CA 63.000 - 53 V CB 31.200 - 53 V N 123.333 - 54 I HN 8.690 - 54 I HA 4.150 - 54 I C 174.900 - 54 I CA 63.000 - 54 I CB 39.500 - 54 I N 128.633 - 55 R HN 8.820 - 55 R HA 5.150 - 55 R C 176.200 - 55 R CA 51.700 - 55 R CB 34.700 - 55 R CG 27.900 - 55 R N 123.633 - 56 S HN 8.950 - 56 S HA 4.020 - 56 S C 177.200 - 56 S CA 57.400 - 56 S CB 63.600 - 56 S N 113.633 - 57 K HN 8.310 - 57 K HA 3.860 - 57 K C 176.700 - 57 K CA 59.000 - 57 K CB 33.600 - 57 K CG 26.300 - 57 K N 128.233 - 58 L HN 8.060 - 58 L HA 3.480 - 58 L C 176.700 - 58 L CA 57.400 - 58 L CB 42.500 - 58 L N 118.733 - 59 N HA 4.390 - 59 N C 173.800 - 59 N CA 51.600 - 59 N CB 38.000 - 60 D HA 4.740 - 60 D C 176.400 - 60 D CA 57.100 - 60 D CB 40.700 - 61 F HN 8.000 - 61 F HA 4.910 - 61 F C 174.600 - 61 F CA 55.100 - 61 F CB 37.100 - 61 F N 120.933 - 62 A HN 8.690 - 62 A HA 5.040 - 62 A C 176.400 - 62 A CA 50.200 - 62 A CB 22.800 - 62 A N 121.133 - 63 I HN 7.790 - 63 I HA 3.620 - 63 I C 173.300 - 63 I CA 63.000 - 63 I CB 38.200 - 63 I N 120.333 - 64 D HN 9.030 - 64 D HA 5.380 - 64 D C 175.400 - 64 D CA 53.300 - 64 D CB 45.800 - 64 D N 123.333 - 65 A HN 7.940 - 65 A HA 4.920 - 65 A C 176.200 - 65 A CA 49.800 - 65 A CB 22.000 - 65 A N 128.733 - 66 S HN 9.010 - 66 S HA 4.020 - 66 S C 174.300 - 66 S CA 62.000 - 66 S CB 62.300 - 66 S N 117.933 - 67 H HN 8.840 - 67 H HA 4.910 - 67 H C 173.200 - 67 H CA 53.600 - 67 H CB 29.900 - 67 H N 120.533 - 68 E HN 8.530 - 68 E HA 4.010 - 68 E C 176.300 - 68 E CA 60.200 - 68 E CB 30.000 - 68 E CG 36.800 - 68 E N 118.333 - 69 Q HN 7.470 - 69 Q HA 5.030 - 69 Q C 177.800 - 69 Q CA 53.400 - 69 Q CB 30.000 - 69 Q CG 33.400 - 69 Q N 113.233 - 70 I HN 8.920 - 70 I HA 4.750 - 70 I C 175.200 - 70 I CA 62.500 - 70 I CB 38.200 - 70 I N 119.933 - 71 E HN 8.670 - 71 E HA 5.440 - 71 E C 174.500 - 71 E CA 53.700 - 71 E CB 34.900 - 71 E CG 35.200 - 71 E N 119.133 - 72 T HN 9.040 - 72 T HA 5.260 - 72 T C 176.100 - 72 T CA 59.900 - 72 T CB 70.200 - 72 T N 111.233 - 73 Q HN 8.520 - 73 Q HA 4.360 - 73 Q C 171.600 - 73 Q CA 53.800 - 73 Q CB 33.800 - 73 Q N 121.733 - 74 P HA 4.100 - 74 P C 175.900 - 74 P CA 62.200 - 74 P CB 31.400 - 74 P CG 27.400 - 75 F HN 9.560 - 75 F HA 3.800 - 75 F C 174.100 - 75 F CA 61.500 - 75 F CB 38.700 - 75 F N 122.933 - 77 P HA 3.920 - 77 P C 176.200 - 77 P CA 63.900 - 77 P CB 32.300 - 77 P CG 26.400 - 78 N HN 8.170 - 78 N HA 4.630 - 78 N C 173.600 - 78 N CA 53.000 - 78 N CB 39.200 - 78 N CG 177.200 - 78 N N 116.033 - 79 N HN 7.010 - 79 N HA 5.090 - 79 N C 174.200 - 79 N CA 49.100 - 79 N CB 39.300 - 79 N CG 178.500 - 79 N N 117.533 - 80 P HA 4.220 - 80 P C 178.200 - 80 P CA 64.600 - 80 P CB 32.500 - 80 P CG 27.100 - 81 K HN 7.640 - 81 K HA 4.150 - 81 K C 177.500 - 81 K CA 55.600 - 81 K CB 31.200 - 81 K CG 25.300 - 81 K N 112.533 - 82 R HN 7.530 - 82 R HA 6.440 - 82 R C 173.600 - 82 R CA 55.700 - 82 R CB 31.400 - 82 R CG 28.700 - 82 R N 118.633 - 83 A HN 6.600 - 83 A HA 4.930 - 83 A C 172.400 - 83 A CA 50.700 - 83 A CB 20.100 - 83 A N 123.333 - 84 W HN 7.060 - 84 W HA 4.790 - 84 W C 174.400 - 84 W CA 55.700 - 84 W CB 30.900 - 84 W N 127.533 - 85 I HN 9.450 - 85 I HA 4.970 - 85 I C 174.900 - 85 I CA 58.400 - 85 I CB 42.400 - 85 I N 115.233 - 86 V HN 8.740 - 86 V HA 4.030 - 86 V C 176.200 - 86 V CA 63.300 - 86 V CB 31.600 - 86 V N 121.733 - 87 S HN 8.610 - 87 S HA 4.700 - 87 S C 175.000 - 87 S CA 55.500 - 87 S CB 62.700 - 87 S N 124.033 - 88 G HN 9.100 - 88 G HA2 4.040 - 88 G HA3 3.620 - 88 G C 174.100 - 88 G CA 47.700 - 88 G N 119.933 - 89 N HN 8.700 - 89 N HA 5.090 - 89 N C 173.600 - 89 N CA 53.000 - 89 N CB 38.700 - 89 N N 126.833 - 90 T HN 7.860 - 90 T HA 5.090 - 90 T C 172.300 - 90 T CA 59.800 - 90 T CB 73.500 - 90 T N 108.933 - 91 I HN 8.980 - 91 I HA 4.910 - 91 I C 174.600 - 91 I CA 58.400 - 91 I CB 35.200 - 91 I N 123.333 - 92 A HN 8.920 - 92 A HA 5.730 - 92 A C 175.300 - 92 A CA 50.100 - 92 A CB 25.000 - 92 A N 128.333 - 93 Q HN 8.060 - 93 Q HA 2.960 - 93 Q C 177.700 - 93 Q CA 56.000 - 93 Q CB 28.600 - 93 Q CG 35.100 - 93 Q N 124.833 - 94 L HN 8.170 - 94 L HA 3.560 - 94 L C 178.800 - 94 L CA 59.200 - 94 L CB 42.700 - 94 L CG 27.100 - 94 L N 129.133 - 95 S HN 8.190 - 95 S HA 4.160 - 95 S C 174.400 - 95 S CA 58.900 - 95 S CB 63.800 - 95 S N 108.633 - 96 D HN 7.150 - 96 D HA 4.390 - 96 D C 173.800 - 96 D CA 54.800 - 96 D CB 40.600 - 96 D N 121.433 - 97 R HN 8.250 - 97 R HA 4.150 - 97 R C 175.400 - 97 R CA 57.100 - 97 R CB 28.800 - 97 R CG 27.400 - 97 R N 121.533 - 98 D HN 7.880 - 98 D HA 4.720 - 98 D C 174.600 - 98 D CA 55.000 - 98 D CB 41.800 - 98 D N 116.833 - 99 I HN 7.980 - 99 I HA 4.380 - 99 I C 174.300 - 99 I CA 60.600 - 99 I CB 36.500 - 99 I N 124.033 - 100 V HN 8.930 - 100 V HA 5.970 - 100 V C 175.900 - 100 V CA 57.900 - 100 V CB 35.700 - 100 V N 117.433 - 101 L HN 8.430 - 101 L HA 4.730 - 101 L C 178.700 - 101 L CA 55.200 - 101 L CB 41.300 - 101 L CG 25.600 - 101 L N 117.933 - 102 D HN 8.610 - 102 D HA 4.910 - 102 D C 175.000 - 102 D CA 53.700 - 102 D CB 45.900 - 102 D N 122.233 - 103 I HN 8.370 - 103 I HA 4.090 - 103 I C 175.900 - 103 I CA 63.500 - 103 I CB 38.700 - 103 I N 125.033 - 104 I HN 8.250 - 104 I HA 3.600 - 104 I C 177.900 - 104 I CA 63.700 - 104 I CB 38.600 - 104 I N 132.333 - 105 K HA 3.790 - 105 K C 175.900 - 105 K CA 57.900 - 105 K CB 30.500 - 105 K CG 26.000 - 106 S HN 8.500 - 106 S HA 4.680 - 106 S CA 58.500 - 106 S CB 62.100 - 106 S N 112.933 - 107 D HA 4.210 - 107 D C 175.800 - 107 D CA 54.900 - 107 D CB 41.500 - 108 K HN 8.250 - 108 K HA 4.060 - 108 K C 177.800 - 108 K CA 56.600 - 108 K CB 33.400 - 108 K CG 25.500 - 108 K N 122.933 - 109 E HN 8.310 - 109 E HA 4.090 - 109 E C 177.100 - 109 E CA 56.200 - 109 E CB 30.100 - 109 E CG 36.300 - 109 E N 121.933 - 110 A HN 8.580 - 110 A HA 3.740 - 110 A C 177.600 - 110 A CA 53.000 - 110 A CB 18.200 - 110 A N 124.133 - 111 G HN 9.140 - 111 G HA2 4.450 - 111 G HA3 3.920 - 111 G C 173.500 - 111 G CA 45.000 - 111 G N 110.533 - 112 A HN 7.260 - 112 A HA 4.200 - 112 A C 176.500 - 112 A CA 53.000 - 112 A CB 20.000 - 112 A N 123.933 - 113 H HN 8.160 - 113 H HA 4.920 - 113 H C 172.400 - 113 H CA 55.800 - 113 H CB 30.600 - 113 H N 115.033 - 114 I HN 8.200 - 114 I HA 5.030 - 114 I C 173.500 - 114 I CA 60.100 - 114 I CB 41.400 - 114 I N 120.233 - 115 C HN 9.810 - 115 C HA 5.440 - 115 C C 171.300 - 115 C CA 55.100 - 115 C CB 33.700 - 115 C N 124.133 - 116 A HN 8.130 - 116 A HA 5.150 - 116 A C 176.900 - 116 A CA 50.800 - 116 A CB 20.900 - 116 A N 121.333 - 117 W HN 9.960 - 117 W HA 4.780 - 117 W C 172.900 - 117 W CA 55.600 - 117 W CB 35.300 - 117 W N 128.333 - 118 K HN 6.290 - 118 K HA 4.500 - 118 K C 177.800 - 118 K CA 56.300 - 118 K CB 32.500 - 118 K CG 24.600 - 118 K N 123.233 - 119 Q HN 8.760 - 119 Q HA 4.330 - 119 Q C 176.900 - 119 Q CA 57.000 - 119 Q CB 29.000 - 119 Q CG 34.200 - 119 Q N 126.533 - 120 H HN 9.560 - 120 H HA 4.910 - 120 H C 177.300 - 120 H CA 55.000 - 120 H CB 31.900 - 120 H N 122.333 - 121 G HN 8.170 - 121 G HA2 4.210 - 121 G HA3 3.810 - 121 G C 175.200 - 121 G CA 46.200 - 121 G N 110.533 - 122 G HN 9.750 - 122 G HA2 4.330 - 122 G HA3 3.800 - 122 G C 173.000 - 122 G CA 44.800 - 122 G N 111.633 - 123 P HA 4.110 - 123 P C 176.800 - 123 P CA 65.400 - 123 P CB 32.000 - 123 P CG 27.400 - 124 N HN 8.510 - 124 N HA 4.210 - 124 N C 173.100 - 124 N CA 54.800 - 124 N CB 37.100 - 124 N N 113.433 - 125 Q HN 7.520 - 125 Q HA 5.030 - 125 Q C 174.900 - 125 Q CA 54.500 - 125 Q CB 29.700 - 125 Q CG 32.900 - 125 Q N 117.233 - 126 K HN 6.610 - 126 K HA 5.150 - 126 K C 176.200 - 126 K CA 54.700 - 126 K CB 33.900 - 126 K CG 24.700 - 126 K N 119.033 - 127 F HN 9.100 - 127 F HA 5.280 - 127 F C 173.800 - 127 F CA 56.900 - 127 F CB 44.400 - 127 F N 124.933 - 128 I HN 9.680 - 128 I HA 4.380 - 128 I C 174.300 - 128 I CA 59.400 - 128 I CB 41.900 - 128 I N 120.333 - 129 I HN 8.280 - 129 I HA 4.910 - 129 I C 176.100 - 129 I CA 58.300 - 129 I CB 36.300 - 129 I N 124.333 - 130 E HN 8.470 - 130 E HA 4.850 - 130 E C 175.000 - 130 E CA 54.400 - 130 E CB 34.400 - 130 E CG 36.800 - 130 E N 128.833 - 131 S HN 8.980 - 131 S HA 4.550 - 131 S C 174.000 - 131 S CA 60.300 - 131 S CB 64.000 - 131 S N 123.033 - 132 E HN 8.070 - 132 E HA 4.120 - 132 E C 181.200 - 132 E CA 60.100 - 132 E CB 30.500 - 132 E CG 35.900 - 132 E N 129.933 - -S2 -5 0.9023001563 F -6 0.900448280666 F -7 0.894957203097 Y -8 0.87203866114 I -9 0.852397093033 K -10 0.82376046597 S -11 0.821065930777 E -12 0.798350233801 L -13 0.782833503395 N -14 0.791835553574 G -15 0.83135947825 K -16 0.886736273807 V -17 0.870734218207 L -18 0.85533832935 D -19 0.82921146111 I -20 0.847480127157 E -21 0.846882996993 G -22 0.851975792341 Q -24 0.685012982779 P -25 0.6219595593 A -26 0.618340032536 P -27 0.676286081726 G -28 0.742799861766 S -29 0.803704209282 K -30 0.866155447871 I -31 0.8985646515 I -32 0.904675299405 T -33 0.880626918557 W -34 0.863085681178 D -35 0.849289744661 Q -36 0.865148441368 K -41 0.842945271883 A -42 0.888031772402 V -43 0.901104622309 N -44 0.907237857709 Q -45 0.908423872214 L -46 0.914946709082 W -47 0.913825176893 Y -48 0.90112230812 T -49 0.852478092724 D -50 0.795306436643 Q -51 0.699170859772 Q -52 0.668584031716 G -53 0.688520591841 V -54 0.779291859996 I -55 0.852015893434 R -56 0.868419319705 S -57 0.859556829172 K -58 0.852683342535 L -59 0.848310610141 N -60 0.861957673858 D -61 0.870307589366 F -62 0.88168750362 A -63 0.877384117262 I -64 0.874186985714 D -65 0.868390416005 A -66 0.858125209904 S -67 0.859154330217 H -68 0.86772824604 E -69 0.890250602457 Q -70 0.897181209263 I -71 0.89657129226 E -72 0.867135355634 T -73 0.849286596181 Q -74 0.844436859817 P -75 0.859533555076 F -77 0.797278952299 P -78 0.769500153074 N -79 0.785052285069 N -80 0.82673856241 P -81 0.876282782607 K -82 0.914130537966 R -83 0.924778210616 A -84 0.907004865728 W -85 0.883847612497 I -86 0.840865799228 V -87 0.827415605119 S -88 0.830387076392 G -89 0.864337176483 N -90 0.896818604484 T -91 0.915658354506 I -92 0.925883566162 A -93 0.909712143641 Q -94 0.88764248038 L -95 0.826889527328 S -96 0.790815261484 D -97 0.753744468686 R -98 0.796640335525 D -99 0.840388655378 I -100 0.899511398586 V -101 0.842991492595 L -102 0.807844132265 D -103 0.790088193372 I -104 0.819400461738 I -105 0.825513993037 K -106 0.795200029302 S -107 0.766424569092 D -108 0.723930211901 K -109 0.708097879278 E -110 0.692349164809 A -111 0.700831716376 G -112 0.733437980283 A -113 0.795838814492 H -114 0.869080595945 I -115 0.910686444283 C -116 0.907537143202 A -117 0.889205455482 W -118 0.850572903075 K -119 0.816864711039 Q -120 0.800406065912 H -121 0.799753376532 G -122 0.821712534013 G -123 0.841086175238 P -124 0.869542788471 N -125 0.882719028893 Q -126 0.891165554703 K -127 0.8915199113 F -128 0.886684773147 I -129 0.871111930529 I -130 0.846404223058 E -131 0.823712530237 S -132 0.812368951839 E - -pH -6.10 diff --git a/train_model/shifts/6231.tab b/train_model/shifts/6231.tab deleted file mode 100644 index d823611..0000000 --- a/train_model/shifts/6231.tab +++ /dev/null @@ -1,978 +0,0 @@ -REMARK 55 K HN 7.690 34.700 19.625 -REMARK 55 K HA 3.880 34.700 19.625 -REMARK 55 K C 177.250 34.700 19.625 -REMARK 55 K CA 58.527 34.700 19.625 -REMARK 55 K CB 31.687 34.700 19.625 -REMARK 55 K CG 23.370 34.700 19.625 -REMARK 55 K N 117.980 34.700 19.625 -REMARK 56 S HN 7.610 40.260 19.625 -REMARK 56 S HA 4.330 40.260 19.625 -REMARK 56 S C 174.820 40.260 19.625 -REMARK 56 S CA 58.897 40.260 19.625 -REMARK 56 S CB 63.167 40.260 19.625 -REMARK 56 S N 112.890 40.260 19.625 -REMARK 57 I HN 7.660 43.793 19.625 -REMARK 57 I HA 4.040 43.793 19.625 -REMARK 57 I C 176.180 43.793 19.625 -REMARK 57 I CA 61.997 43.793 19.625 -REMARK 57 I CB 38.147 43.793 19.625 -REMARK 57 I N 120.560 43.793 19.625 -REMARK 58 G HN 8.280 48.157 19.625 -REMARK 58 G HA2 3.980 48.157 19.625 -REMARK 58 G HA3 3.780 48.157 19.625 -REMARK 58 G C 174.020 48.157 19.625 -REMARK 58 G CA 45.617 48.157 19.625 -REMARK 58 G N 110.330 48.157 19.625 -REMARK 59 N HN 8.320 49.457 19.625 -REMARK 59 N HA 4.510 49.457 19.625 -REMARK 59 N C 175.930 49.457 19.625 -REMARK 59 N CA 54.437 49.457 19.625 -REMARK 59 N CB 38.537 49.457 19.625 -REMARK 59 N N 117.220 49.457 19.625 -REMARK 60 S HN 8.220 43.860 19.625 -REMARK 60 S HA 4.190 43.860 19.625 -REMARK 60 S C 173.580 43.860 19.625 -REMARK 60 S CA 59.677 43.860 19.625 -REMARK 60 S CB 63.067 43.860 19.625 -REMARK 60 S N 114.280 43.860 19.625 -REMARK 61 Y HN 7.840 34.467 19.625 -REMARK 61 Y HA 4.730 34.467 19.625 -REMARK 61 Y C 175.750 34.467 19.625 -REMARK 61 Y CA 57.447 34.467 19.625 -REMARK 61 Y CB 39.987 34.467 19.625 -REMARK 61 Y N 119.380 34.467 19.625 -REMARK 73 Q HN 7.950 35.760 19.625 -REMARK 73 Q HA 2.920 35.760 19.625 -REMARK 73 Q C 174.970 35.760 19.625 -REMARK 73 Q CA 55.407 35.760 19.625 -REMARK 73 Q CB 26.807 35.760 19.625 -REMARK 73 Q CG 32.300 35.760 19.625 -REMARK 73 Q N 117.890 35.760 19.625 -REMARK 74 G HN 7.980 39.993 19.625 -REMARK 74 G HA2 4.050 39.993 19.625 -REMARK 74 G HA3 3.630 39.993 19.625 -REMARK 74 G C 174.580 39.993 19.625 -REMARK 74 G CA 45.127 39.993 19.625 -REMARK 74 G N 107.040 39.993 19.625 -REMARK 75 T HN 7.750 44.317 19.625 -REMARK 75 T HA 4.190 44.317 19.625 -REMARK 75 T C 175.430 44.317 19.625 -REMARK 75 T CA 62.587 44.317 19.625 -REMARK 75 T CB 69.047 44.317 19.625 -REMARK 75 T N 111.750 44.317 19.625 -REMARK 76 E HN 7.750 48.393 19.625 -REMARK 76 E HA 3.880 48.393 19.625 -REMARK 76 E C 174.820 48.393 19.625 -REMARK 76 E CA 53.667 48.393 19.625 -REMARK 76 E CB 28.147 48.393 19.625 -REMARK 76 E N 122.520 48.393 19.625 -REMARK 79 G HN 8.610 46.660 19.625 -REMARK 79 G HA2 3.980 46.660 19.625 -REMARK 79 G HA3 3.650 46.660 19.625 -REMARK 79 G C 175.570 46.660 19.625 -REMARK 79 G CA 45.997 46.660 19.625 -REMARK 79 G N 107.100 46.660 19.625 -REMARK 80 E HN 7.980 40.393 19.625 -REMARK 80 E HA 4.290 40.393 19.625 -REMARK 80 E C 176.410 40.393 19.625 -REMARK 80 E CA 56.667 40.393 19.625 -REMARK 80 E CB 28.547 40.393 19.625 -REMARK 80 E CG 33.350 40.393 19.625 -REMARK 80 E N 118.500 40.393 19.625 - -DATA SEQUENCE RcPKGSKAYG SHcYALFLSP KSWTDADLAc QKRPSGNLVS VLSGAEGSFV -DATA SEQUENCE SSLVKSIGNS YSYVWIGLHD PTQGTEPNGE GWEWSSSDVM NYFAWERNPS -DATA SEQUENCE TISSPGHcAS LSRSTAFLRW KDYNcNVRLP YVcKFTD - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 R HN 8.520 - 1 R HA 4.340 - 1 R C 175.850 - 1 R CA 55.507 - 1 R CB 30.587 - 1 R CG 26.567 - 1 R N 124.560 - 2 c HN 8.540 - 2 c HA 4.860 - 2 c C 173.040 - 2 c CA 53.467 - 2 c CB 38.247 - 2 c N 121.080 - 3 P HA 4.500 - 3 P C 176.620 - 3 P CA 62.087 - 3 P CB 32.227 - 3 P CG 26.627 - 4 K HN 8.660 - 4 K HA 4.080 - 4 K C 177.480 - 4 K CA 58.117 - 4 K CB 31.557 - 4 K CG 24.137 - 4 K N 121.920 - 5 G HN 9.050 - 5 G HA2 4.280 - 5 G HA3 3.650 - 5 G C 174.010 - 5 G CA 44.837 - 5 G N 113.880 - 6 S HN 8.360 - 6 S HA 5.230 - 6 S C 172.720 - 6 S CA 56.967 - 6 S CB 67.777 - 6 S N 116.380 - 7 K HN 9.310 - 7 K HA 4.860 - 7 K C 175.220 - 7 K CA 54.437 - 7 K CB 36.787 - 7 K CG 24.637 - 7 K N 119.720 - 8 A HN 8.580 - 8 A HA 5.100 - 8 A C 177.520 - 8 A CA 51.917 - 8 A CB 21.567 - 8 A N 125.480 - 9 Y HN 8.150 - 9 Y HA 3.870 - 9 Y C 175.920 - 9 Y CA 59.287 - 9 Y CB 38.537 - 9 Y N 120.020 - 10 G HN 8.310 - 10 G HA2 3.270 - 10 G HA3 3.480 - 10 G C 174.990 - 10 G CA 46.677 - 10 G N 118.290 - 11 S HN 8.610 - 11 S HA 4.380 - 11 S C 173.430 - 11 S CA 57.147 - 11 S CB 62.777 - 11 S N 120.560 - 12 H HN 8.060 - 12 H HA 4.850 - 12 H C 171.790 - 12 H CA 55.697 - 12 H CB 32.617 - 12 H N 115.650 - 13 c HN 8.650 - 13 c HA 5.150 - 13 c C 171.910 - 13 c CA 52.987 - 13 c CB 42.127 - 13 c N 118.020 - 14 Y HN 9.070 - 14 Y HA 5.530 - 14 Y C 173.960 - 14 Y CA 56.087 - 14 Y CB 42.417 - 14 Y N 118.730 - 15 A HN 8.730 - 15 A HA 4.840 - 15 A C 173.680 - 15 A CA 50.657 - 15 A CB 23.607 - 15 A N 121.570 - 16 L HN 8.610 - 16 L HA 4.520 - 16 L C 176.200 - 16 L CA 53.367 - 16 L CB 43.097 - 16 L CG 29.147 - 16 L N 124.440 - 17 F HN 8.850 - 17 F HA 4.260 - 17 F C 174.340 - 17 F CA 57.447 - 17 F CB 39.407 - 17 F N 126.500 - 18 L HN 8.240 - 18 L HA 3.960 - 18 L C 176.990 - 18 L CA 54.627 - 18 L CB 41.637 - 18 L CG 26.447 - 18 L N 120.690 - 19 S HN 7.500 - 19 S HA 4.770 - 19 S C 173.420 - 19 S CA 54.637 - 19 S CB 62.577 - 19 S N 115.360 - 20 P HA 4.030 - 20 P C 177.140 - 20 P CA 63.357 - 20 P CB 32.277 - 20 P CG 27.087 - 21 K HN 8.910 - 21 K HA 4.770 - 21 K C 176.450 - 21 K CA 55.307 - 21 K CB 39.697 - 21 K CG 25.887 - 21 K N 122.030 - 22 S HN 9.380 - 22 S HA 4.940 - 22 S C 172.720 - 22 S CA 57.737 - 22 S CB 63.647 - 22 S N 119.660 - 23 W HN 8.170 - 23 W HA 4.150 - 23 W C 177.490 - 23 W CA 63.597 - 23 W CB 30.967 - 23 W N 121.230 - 24 T HN 8.520 - 24 T HA 3.630 - 24 T C 176.220 - 24 T CA 65.877 - 24 T CB 68.597 - 24 T N 110.430 - 25 D HN 7.150 - 25 D HA 4.230 - 25 D C 178.300 - 25 D CA 56.477 - 25 D CB 39.307 - 25 D N 120.740 - 26 A HN 8.730 - 26 A HA 2.840 - 26 A C 177.060 - 26 A CA 54.337 - 26 A CB 17.597 - 26 A N 126.100 - 27 D HN 7.810 - 27 D HA 3.630 - 27 D C 178.340 - 27 D CA 58.217 - 27 D CB 40.377 - 27 D N 116.950 - 28 L HN 7.630 - 28 L HA 3.640 - 28 L C 179.760 - 28 L CA 57.447 - 28 L CB 41.057 - 28 L CG 26.257 - 28 L N 116.150 - 29 A HN 7.750 - 29 A HA 3.820 - 29 A C 182.410 - 29 A CA 54.627 - 29 A CB 17.017 - 29 A N 122.520 - 30 c HN 8.470 - 30 c HA 4.240 - 30 c C 176.690 - 30 c CA 54.727 - 30 c CB 34.177 - 30 c N 117.410 - 31 Q HN 7.650 - 31 Q HA 4.110 - 31 Q C 176.320 - 31 Q CA 57.057 - 31 Q CB 28.647 - 31 Q CG 33.807 - 31 Q N 117.070 - 32 K HN 7.170 - 32 K HA 4.040 - 32 K C 177.730 - 32 K CA 57.147 - 32 K CB 31.557 - 32 K CG 24.327 - 32 K N 116.590 - 33 R HN 7.360 - 33 R HA 4.440 - 33 R C 173.710 - 33 R CA 52.887 - 33 R CB 29.227 - 33 R N 118.640 - 34 P HA 4.180 - 34 P C 177.320 - 34 P CA 64.027 - 34 P CB 30.767 - 34 P CG 27.457 - 35 S HN 8.980 - 35 S HA 4.080 - 35 S C 175.740 - 35 S CA 58.897 - 35 S CB 62.387 - 35 S N 117.510 - 36 G HN 8.360 - 36 G HA2 3.680 - 36 G HA3 4.680 - 36 G C 173.850 - 36 G CA 45.037 - 36 G N 108.120 - 37 N HN 8.310 - 37 N HA 4.490 - 37 N C 175.400 - 37 N CA 53.757 - 37 N CB 45.807 - 37 N N 115.820 - 38 L HN 9.050 - 38 L HA 4.900 - 38 L C 175.540 - 38 L CA 56.667 - 38 L CB 43.477 - 38 L CG 27.867 - 38 L N 122.110 - 39 V HN 8.580 - 39 V HA 3.710 - 39 V C 172.730 - 39 V CA 62.287 - 39 V CB 33.007 - 39 V N 119.910 - 40 S HN 6.580 - 40 S HA 3.520 - 40 S C 171.890 - 40 S CA 54.667 - 40 S CB 64.517 - 40 S N 120.350 - 41 V HN 4.720 - 41 V HA 4.130 - 41 V C 174.910 - 41 V CA 62.607 - 41 V CB 31.827 - 41 V N 119.490 - 42 L HN 8.880 - 42 L HA 4.570 - 42 L C 176.030 - 42 L CA 54.047 - 42 L CB 40.377 - 42 L CG 26.967 - 42 L N 124.030 - 43 S HN 7.400 - 43 S HA 3.900 - 43 S C 173.200 - 43 S CA 56.277 - 43 S CB 65.777 - 43 S N 110.500 - 44 G HN 8.750 - 44 G HA2 3.600 - 44 G HA3 3.670 - 44 G C 176.910 - 44 G CA 46.587 - 44 G N 110.370 - 45 A HN 8.340 - 45 A HA 4.120 - 45 A C 180.450 - 45 A CA 54.767 - 45 A CB 17.887 - 45 A N 125.520 - 46 E HN 7.890 - 46 E HA 3.470 - 46 E C 178.360 - 46 E CA 58.707 - 46 E CB 29.427 - 46 E CG 35.737 - 46 E N 122.220 - 47 G HN 8.500 - 47 G HA2 4.020 - 47 G HA3 3.690 - 47 G CA 47.547 - 47 G N 107.570 - 48 S HN 8.580 - 48 S HA 4.120 - 48 S C 172.730 - 48 S CA 57.007 - 48 S CB 62.077 - 48 S N 119.910 - 49 F HN 7.690 - 49 F HA 3.890 - 49 F C 178.890 - 49 F CA 61.227 - 49 F CB 37.377 - 49 F N 123.660 - 50 V HN 8.610 - 50 V HA 3.810 - 50 V C 177.080 - 50 V CA 66.567 - 50 V CB 30.627 - 50 V N 120.560 - 51 S HN 7.890 - 51 S HA 3.930 - 51 S C 176.000 - 51 S CA 61.127 - 51 S CB 62.787 - 51 S N 113.200 - 52 S HN 7.610 - 52 S HA 4.020 - 52 S C 175.690 - 52 S CA 61.137 - 52 S CB 62.577 - 52 S N 115.220 - 53 L HN 7.370 - 53 L HA 3.790 - 53 L C 178.410 - 53 L CA 56.637 - 53 L CB 42.837 - 53 L CG 25.617 - 53 L N 122.920 - 54 V HN 7.510 - 54 V HA 3.660 - 54 V C 176.270 - 54 V CA 62.387 - 54 V CB 31.367 - 54 V N 112.100 - 62 S HN 9.030 - 62 S HA 4.340 - 62 S C 171.290 - 62 S CA 59.187 - 62 S CB 64.907 - 62 S N 116.410 - 63 Y HN 7.690 - 63 Y HA 5.730 - 63 Y C 173.860 - 63 Y CA 56.567 - 63 Y CB 42.977 - 63 Y N 117.980 - 64 V HN 7.860 - 64 V HA 4.320 - 64 V C 175.830 - 64 V CA 59.477 - 64 V CB 36.497 - 64 V N 116.200 - 65 W HN 9.350 - 65 W HA 5.440 - 65 W C 176.230 - 65 W CA 58.797 - 65 W CB 32.617 - 65 W N 125.580 - 66 I HN 7.980 - 66 I HA 4.960 - 66 I C 176.600 - 66 I CA 59.477 - 66 I CB 40.377 - 66 I N 108.160 - 67 G HN 9.470 - 67 G HA2 4.260 - 67 G HA3 4.190 - 67 G C 172.380 - 67 G CA 48.817 - 67 G N 106.880 - 68 L HN 6.980 - 68 L HA 4.660 - 68 L C 174.740 - 68 L CA 53.467 - 68 L CB 42.807 - 68 L CG 25.697 - 68 L N 126.350 - 69 H HN 9.210 - 69 H HA 5.130 - 69 H C 171.080 - 69 H CA 53.567 - 69 H CB 30.687 - 69 H N 119.550 - 70 D HN 8.030 - 70 D HA 4.620 - 70 D C 176.440 - 70 D CA 48.427 - 70 D CB 38.147 - 70 D N 118.100 - 71 P HA 4.080 - 71 P C 174.610 - 71 P CA 62.777 - 71 P CB 31.437 - 71 P CG 25.617 - 72 T HN 7.750 - 72 T HA 4.140 - 72 T C 175.540 - 72 T CA 61.907 - 72 T CB 68.977 - 72 T N 111.750 - 77 P HA 4.330 - 77 P C 176.700 - 77 P CA 63.077 - 77 P CB 32.127 - 77 P CG 26.447 - 78 N HN 8.740 - 78 N HA 4.470 - 78 N C 175.510 - 78 N CA 53.567 - 78 N CB 38.047 - 78 N N 114.980 - 81 G HN 8.630 - 81 G HA2 3.710 - 81 G HA3 3.620 - 81 G C 174.150 - 81 G CA 45.137 - 81 G N 108.420 - 82 W HN 7.100 - 82 W HA 4.220 - 82 W C 175.770 - 82 W CA 58.117 - 82 W CB 28.747 - 82 W N 118.870 - 83 E HN 9.120 - 83 E HA 4.700 - 83 E C 175.100 - 83 E CA 53.857 - 83 E CB 31.167 - 83 E N 117.440 - 84 W HN 9.010 - 84 W HA 5.390 - 84 W C 180.380 - 84 W CA 55.697 - 84 W CB 30.387 - 84 W N 121.640 - 85 S HN 10.250 - 85 S HA 4.640 - 85 S C 175.450 - 85 S CA 60.547 - 85 S CB 62.677 - 85 S N 123.500 - 86 S HN 8.470 - 86 S HA 4.260 - 86 S C 175.610 - 86 S CA 60.257 - 86 S CB 63.937 - 86 S N 115.940 - 87 S HN 8.320 - 87 S HA 4.260 - 87 S C 173.840 - 87 S CA 60.557 - 87 S CB 61.717 - 87 S N 112.960 - 88 D HN 7.520 - 88 D HA 4.640 - 88 D C 175.120 - 88 D CA 55.407 - 88 D CB 43.867 - 88 D N 119.810 - 89 V HN 8.500 - 89 V HA 3.940 - 89 V C 175.920 - 89 V CA 62.777 - 89 V CB 31.947 - 89 V N 120.680 - 90 M HN 8.860 - 90 M HA 4.810 - 90 M C 174.260 - 90 M CA 55.307 - 90 M CB 32.327 - 90 M CG 31.227 - 90 M N 124.880 - 91 N HN 8.540 - 91 N HA 5.020 - 91 N C 173.450 - 91 N CA 52.887 - 91 N CB 39.987 - 91 N N 122.880 - 92 Y HN 7.460 - 92 Y HA 4.640 - 92 Y C 172.760 - 92 Y CA 57.347 - 92 Y CB 41.157 - 92 Y N 121.030 - 93 F HN 7.690 - 93 F HA 4.260 - 93 F C 177.890 - 93 F CA 56.087 - 93 F CB 42.217 - 93 F N 123.660 - 94 A HN 3.530 - 94 A HA 3.870 - 94 A C 174.760 - 94 A CA 49.017 - 94 A CB 16.327 - 94 A N 122.630 - 95 W HN 7.290 - 95 W HA 4.440 - 95 W C 178.930 - 95 W CA 57.737 - 95 W CB 29.427 - 95 W N 118.290 - 96 E HN 10.150 - 96 E HA 4.030 - 96 E C 176.500 - 96 E CA 59.187 - 96 E CB 29.517 - 96 E CG 35.557 - 96 E N 125.860 - 97 R HN 7.560 - 97 R HA 4.290 - 97 R C 174.600 - 97 R CA 54.627 - 97 R CB 32.037 - 97 R CG 25.877 - 97 R N 115.770 - 98 N HN 9.030 - 98 N HA 3.840 - 98 N C 174.690 - 98 N CA 51.527 - 98 N CB 38.147 - 98 N N 126.000 - 99 P HA 3.900 - 99 P C 176.700 - 99 P CA 64.057 - 99 P CB 30.977 - 99 P CG 25.987 - 100 S HN 8.260 - 100 S HA 4.220 - 100 S C 175.260 - 100 S CA 60.167 - 100 S CB 62.577 - 100 S N 113.710 - 101 T HN 7.860 - 101 T HA 4.320 - 101 T C 173.730 - 101 T CA 61.417 - 101 T CB 69.467 - 101 T N 110.590 - 102 I HN 7.300 - 102 I HA 4.180 - 102 I C 175.470 - 102 I CA 59.677 - 102 I CB 39.507 - 102 I N 122.070 - 103 S HN 8.450 - 103 S HA 4.270 - 103 S C 174.850 - 103 S CA 59.517 - 103 S CB 62.967 - 103 S N 119.980 - 104 S HN 8.350 - 104 S HA 5.250 - 104 S C 171.670 - 104 S CA 55.697 - 104 S CB 62.287 - 104 S N 115.910 - 105 P HA 4.370 - 105 P C 178.280 - 105 P CA 62.487 - 105 P CB 31.917 - 105 P CG 25.707 - 106 G HN 9.610 - 106 G HA2 3.820 - 106 G HA3 3.370 - 106 G C 173.430 - 106 G CA 44.547 - 106 G N 107.460 - 107 H HN 8.490 - 107 H HA 4.910 - 107 H C 173.190 - 107 H CA 54.827 - 107 H CB 27.387 - 107 H N 113.620 - 108 c HN 8.560 - 108 c HA 5.080 - 108 c C 171.520 - 108 c CA 59.297 - 108 c CB 47.347 - 108 c N 119.210 - 109 A HN 8.390 - 109 A HA 5.760 - 109 A C 173.740 - 109 A CA 51.237 - 109 A CB 22.827 - 109 A N 122.170 - 110 S HN 8.930 - 110 S HA 5.540 - 110 S C 174.360 - 110 S CA 55.407 - 110 S CB 68.397 - 110 S N 111.530 - 111 L HN 9.450 - 111 L HA 5.300 - 111 L C 177.960 - 111 L CA 53.657 - 111 L CB 44.837 - 111 L CG 24.697 - 111 L N 118.060 - 112 S HN 8.140 - 112 S HA 5.010 - 112 S C 175.680 - 112 S CA 54.147 - 112 S CB 66.267 - 112 S N 112.470 - 113 R HN 8.680 - 113 R HA 4.020 - 113 R C 179.130 - 113 R CA 58.407 - 113 R CB 29.807 - 113 R CG 25.987 - 113 R N 130.930 - 114 S HN 8.610 - 114 S HA 4.040 - 114 S C 175.320 - 114 S CA 60.437 - 114 S CB 61.807 - 114 S N 114.790 - 115 T HN 7.120 - 115 T HA 4.500 - 115 T C 175.560 - 115 T CA 60.367 - 115 T CB 68.027 - 115 T N 112.670 - 116 A HN 8.300 - 116 A HA 3.790 - 116 A C 175.760 - 116 A CA 53.077 - 116 A CB 15.847 - 116 A N 124.900 - 117 F HN 8.200 - 117 F HA 3.720 - 117 F C 173.620 - 117 F CA 59.187 - 117 F CB 35.147 - 117 F N 108.060 - 118 L HN 7.420 - 118 L HA 4.410 - 118 L C 177.580 - 118 L CA 55.597 - 118 L CB 44.357 - 118 L CG 26.567 - 118 L N 115.940 - 119 R HN 8.120 - 119 R HA 4.920 - 119 R C 175.030 - 119 R CA 53.077 - 119 R CB 32.427 - 119 R CG 26.807 - 119 R N 117.240 - 120 W HN 8.060 - 120 W HA 5.750 - 120 W C 176.470 - 120 W CA 52.887 - 120 W CB 31.167 - 120 W N 117.200 - 121 K HN 10.130 - 121 K HA 5.230 - 121 K C 176.350 - 121 K CA 54.047 - 121 K CB 35.627 - 121 K CG 23.857 - 121 K N 126.160 - 122 D HN 9.160 - 122 D HA 5.120 - 122 D C 174.800 - 122 D CA 55.017 - 122 D CB 40.667 - 122 D N 128.170 - 123 Y HN 9.820 - 123 Y HA 4.470 - 123 Y C 173.910 - 123 Y CA 58.797 - 123 Y CB 44.547 - 123 Y N 126.420 - 124 N HN 7.340 - 124 N HA 4.810 - 124 N C 173.720 - 124 N CA 53.757 - 124 N CB 38.147 - 124 N N 121.460 - 125 c HN 8.590 - 125 c HA 4.390 - 125 c C 175.550 - 125 c CA 57.007 - 125 c CB 45.027 - 125 c N 123.610 - 126 N HN 8.810 - 126 N HA 4.690 - 126 N C 175.650 - 126 N CA 54.247 - 126 N CB 38.827 - 126 N N 115.620 - 127 V HN 8.270 - 127 V HA 3.870 - 127 V C 174.610 - 127 V CA 63.647 - 127 V CB 31.747 - 127 V N 122.950 - 128 R HN 8.340 - 128 R HA 4.280 - 128 R C 174.820 - 128 R CA 55.307 - 128 R CB 29.227 - 128 R CG 27.297 - 128 R N 123.160 - 129 L HN 8.580 - 129 L HA 4.830 - 129 L C 175.200 - 129 L CA 52.497 - 129 L CB 43.867 - 129 L CG 26.647 - 129 L N 125.480 - 130 P HA 4.520 - 130 P C 173.580 - 130 P CA 62.787 - 130 P CB 32.657 - 130 P CG 27.087 - 131 Y HN 7.990 - 131 Y HA 5.360 - 131 Y C 172.050 - 131 Y CA 55.797 - 131 Y CB 41.637 - 131 Y N 111.580 - 132 V HN 7.020 - 132 V HA 2.310 - 132 V C 176.110 - 132 V CA 59.377 - 132 V CB 34.367 - 132 V N 116.990 - 133 c HN 9.350 - 133 c HA 5.570 - 133 c C 172.840 - 133 c CA 51.527 - 133 c CB 38.347 - 133 c N 122.680 - 134 K HN 8.960 - 134 K HA 5.020 - 134 K C 173.900 - 134 K CA 54.337 - 134 K CB 37.667 - 134 K CG 23.837 - 134 K N 124.240 - 135 F HN 8.970 - 135 F HA 5.090 - 135 F C 173.490 - 135 F CA 55.887 - 135 F CB 39.117 - 135 F N 124.280 - 136 T HN 8.690 - 136 T HA 4.500 - 136 T C 172.730 - 136 T CA 61.417 - 136 T CB 70.437 - 136 T N 113.640 - 137 D HN 8.060 - 137 D HA 4.520 - 137 D C 179.430 - 137 D CA 53.947 - 137 D CB 40.767 - 137 D N 122.910 - -S2 -1 0.663062405536 R -2 0.66134759805 C -3 0.681594165373 P -4 0.71931692702 K -5 0.784667129357 G -6 0.842308475469 S -7 0.855097973852 K -8 0.842641401025 A -9 0.826673210855 Y -10 0.824984009927 G -11 0.846910636915 S -12 0.877590147267 H -13 0.911237177143 C -14 0.918358811749 Y -15 0.904873858699 A -16 0.854103273233 L -17 0.81150479582 F -18 0.76277524344 L -19 0.759238347365 S -20 0.765724146217 P -21 0.815686057608 K -22 0.857248359524 S -23 0.899452869811 W -24 0.910554989333 T -25 0.918929341445 D -26 0.92252933862 A -27 0.929217645037 D -28 0.923034879991 L -29 0.907439081275 A -30 0.880234568245 C -31 0.840566953961 Q -32 0.803638089422 K -33 0.755901454726 R -34 0.732167908625 P -35 0.720360737768 S -36 0.746654212879 G -37 0.778143948113 N -38 0.830864697557 L -39 0.863287216969 V -40 0.885914121524 S -41 0.872531434683 V -42 0.866010143342 L -43 0.863214797406 S -44 0.868381870332 G -45 0.86549988505 A -46 0.860762809507 E -47 0.860826309616 G -48 0.871015010778 S -49 0.884926322291 F -50 0.887029072162 V -51 0.880774988851 S -52 0.859164437829 S -53 0.831963354118 L -54 0.80249743983 V -62 0.839769028168 S -63 0.878096575892 Y -64 0.887476954586 V -65 0.893128043731 W -66 0.898182365153 I -67 0.900628198879 G -68 0.897779515903 L -69 0.887341072776 H -70 0.864988765321 D -71 0.804590099671 P -72 0.700793573765 T -77 0.597995588538 P -78 0.61430165222 N -81 0.645144942268 G -82 0.750282942691 W -83 0.843069767835 E -84 0.884179009362 W -85 0.858497359479 S -86 0.821995852666 S -87 0.780022594115 S -88 0.755825949425 D -89 0.726037046515 V -90 0.738409247066 M -91 0.763379762823 N -92 0.829028680854 Y -93 0.862251196964 F -94 0.88815683118 A -95 0.862538061679 W -96 0.855665570791 E -97 0.839315291854 R -98 0.84304665593 N -99 0.801806343902 P -100 0.767563896371 S -101 0.727326415225 T -102 0.72998974975 I -103 0.727406151007 S -104 0.74436581887 S -105 0.733661792321 P -106 0.765617961126 G -107 0.811426593681 H -108 0.885785468752 C -109 0.920873241676 A -110 0.924571854745 S -111 0.916113312109 L -112 0.900604184415 S -113 0.876552544272 R -114 0.843262864858 S -115 0.837790559079 T -116 0.84242225148 A -117 0.870327146899 F -118 0.879671036548 L -119 0.899771321378 R -120 0.910116219745 W -121 0.909894233205 K -122 0.88285930286 D -123 0.855901250776 Y -124 0.826165507627 N -125 0.815480774507 C -126 0.765657782109 N -127 0.739645292107 V -128 0.729285515442 R -129 0.787711878468 L -130 0.856044586532 P -131 0.919232759549 Y -132 0.939558262187 V -133 0.940133285872 C -134 0.911422520874 K -135 0.877592055032 F -136 0.840262431994 T -137 0.82752325055 D - -pH -4.00 diff --git a/train_model/shifts/6236.tab b/train_model/shifts/6236.tab deleted file mode 100644 index a16efa9..0000000 --- a/train_model/shifts/6236.tab +++ /dev/null @@ -1,835 +0,0 @@ -REMARK 22 Q N 114.200 166.970 97.145 -REMARK 22 Q HN 7.480 166.970 97.145 -REMARK 22 Q CA 55.100 166.970 97.145 -REMARK 22 Q HA 4.210 166.970 97.145 -REMARK 22 Q CB 28.800 166.970 97.145 -REMARK 22 Q CG 33.900 166.970 97.145 -REMARK 22 Q C 177.240 166.970 97.145 -REMARK 25 P CA 61.900 159.710 97.145 -REMARK 25 P HA 5.100 159.710 97.145 -REMARK 25 P CB 32.800 159.710 97.145 -REMARK 25 P CG 24.600 159.710 97.145 -REMARK 58 M N 114.700 203.490 97.145 -REMARK 58 M HN 7.350 203.490 97.145 -REMARK 58 M CA 57.600 203.490 97.145 -REMARK 58 M HA 4.130 203.490 97.145 -REMARK 58 M CB 32.900 203.490 97.145 -REMARK 58 M CG 31.800 203.490 97.145 -REMARK 58 M C 176.840 203.490 97.145 -REMARK 100 Q N 123.000 170.520 97.145 -REMARK 100 Q HN 7.940 170.520 97.145 -REMARK 100 Q CA 59.800 170.520 97.145 -REMARK 100 Q HA 3.900 170.520 97.145 -REMARK 100 Q CB 28.300 170.520 97.145 -REMARK 100 Q CG 32.900 170.520 97.145 -REMARK 100 Q C 176.380 170.520 97.145 - -DATA SEQUENCE RVEAMLNDRR RLALENYITA LQAVPPRPRH VFNMLKKYVR AEQKDRQHTL -DATA SEQUENCE KHFEHVRMVD PKKAAQIRSQ VMTHLRVIYE RMNQSLSLLY NVPAVAEEIQ -DATA SEQUENCE DEVDELLQKE QNYSDDV -DATA SEQUENCE DEVDELLQKE QNYSDDV - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 R N 121.200 - 1 R CA 57.800 - 1 R HA 4.210 - 1 R CB 30.300 - 1 R CG 27.100 - 1 R C 174.440 - 2 V N 121.100 - 2 V HN 8.260 - 2 V CA 65.500 - 2 V HA 3.700 - 2 V CB 31.500 - 2 V C 177.920 - 3 E N 120.800 - 3 E HN 8.540 - 3 E CA 59.600 - 3 E HA 3.830 - 3 E CB 28.900 - 3 E CG 36.800 - 3 E C 177.240 - 4 A N 122.000 - 4 A HN 8.010 - 4 A CA 54.500 - 4 A HA 4.190 - 4 A CB 18.100 - 4 A C 178.100 - 5 M N 118.800 - 5 M HN 7.920 - 5 M CA 58.200 - 5 M HA 4.250 - 5 M CB 32.100 - 5 M CG 31.800 - 5 M C 179.420 - 6 L N 120.600 - 6 L HN 8.320 - 6 L CA 57.500 - 6 L HA 4.030 - 6 L CB 41.400 - 6 L CG 26.000 - 6 L C 178.460 - 7 N N 118.900 - 7 N HN 8.220 - 7 N CA 56.100 - 7 N HA 4.540 - 7 N CB 38.500 - 7 N C 176.770 - 8 D N 121.200 - 8 D HN 8.340 - 8 D CA 57.400 - 8 D HA 4.440 - 8 D CB 40.700 - 8 D C 179.930 - 9 R N 118.900 - 9 R HN 8.320 - 9 R CA 59.200 - 9 R HA 4.050 - 9 R CB 30.100 - 9 R CG 27.700 - 9 R C 178.470 - 10 R N 120.800 - 10 R HN 8.050 - 10 R CA 59.800 - 10 R HA 3.930 - 10 R CB 28.100 - 10 R CG 25.800 - 10 R C 179.370 - 11 R N 120.500 - 11 R HN 8.490 - 11 R CA 60.100 - 11 R HA 3.970 - 11 R CB 29.900 - 11 R CG 27.600 - 11 R C 177.330 - 12 L N 120.100 - 12 L HN 7.950 - 12 L CA 57.700 - 12 L HA 4.140 - 12 L CB 41.800 - 12 L CG 27.000 - 12 L C 178.770 - 13 A N 119.800 - 13 A HN 8.020 - 13 A CA 54.500 - 13 A HA 4.240 - 13 A CB 17.300 - 13 A C 178.210 - 14 L N 122.300 - 14 L HN 8.960 - 14 L CA 58.300 - 14 L HA 3.870 - 14 L CB 40.700 - 14 L CG 26.500 - 14 L C 181.570 - 15 E N 118.900 - 15 E HN 8.170 - 15 E CA 59.500 - 15 E HA 3.930 - 15 E CB 29.100 - 15 E CG 36.100 - 15 E C 177.810 - 16 N N 117.700 - 16 N HN 8.430 - 16 N CA 55.500 - 16 N HA 4.500 - 16 N CB 38.100 - 16 N C 179.480 - 17 Y N 123.500 - 17 Y HN 7.820 - 17 Y CA 59.800 - 17 Y HA 4.290 - 17 Y CB 37.440 - 17 Y C 178.220 - 18 I N 121.300 - 18 I HN 8.460 - 18 I CA 65.400 - 18 I HA 3.020 - 18 I CB 36.900 - 18 I C 174.640 - 19 T N 114.700 - 19 T HN 8.440 - 19 T CA 66.400 - 19 T HA 3.800 - 19 T CB 68.700 - 19 T C 178.640 - 20 A N 124.000 - 20 A HN 7.490 - 20 A CA 54.900 - 20 A HA 4.240 - 20 A CB 18.400 - 20 A C 177.040 - 21 L N 118.100 - 21 L HN 7.900 - 21 L CA 57.100 - 21 L HA 3.900 - 21 L CB 42.500 - 21 L CG 26.600 - 21 L C 179.450 - 23 A N 124.200 - 23 A HN 7.040 - 23 A CA 53.200 - 23 A HA 4.100 - 23 A CB 19.500 - 23 A C 176.150 - 24 V N 119.100 - 24 V HN 8.030 - 24 V CA 58.920 - 24 V HA 4.270 - 24 V CB 34.500 - 24 V C 175.370 - 26 P CA 62.400 - 26 P HA 4.500 - 26 P CB 31.900 - 26 P CG 27.300 - 27 R N 122.300 - 27 R HN 9.230 - 27 R CA 52.700 - 27 R HA 4.960 - 27 R CB 31.400 - 27 R CG 26.100 - 27 R C 176.970 - 28 P CA 66.600 - 28 P HA 4.050 - 28 P CB 32.600 - 28 P CG 27.600 - 29 R N 115.200 - 29 R HN 8.880 - 29 R CA 58.300 - 29 R HA 4.110 - 29 R CB 28.200 - 29 R CG 25.400 - 29 R C 177.320 - 30 H N 120.300 - 30 H HN 7.330 - 30 H CA 59.100 - 30 H HA 4.720 - 30 H CB 31.200 - 30 H C 178.270 - 31 V N 117.500 - 31 V HN 8.420 - 31 V CA 67.200 - 31 V HA 3.250 - 31 V CB 30.800 - 31 V C 177.400 - 32 F N 118.400 - 32 F HN 8.560 - 32 F CA 62.300 - 32 F HA 3.930 - 32 F CB 38.000 - 32 F C 177.650 - 33 N N 117.700 - 33 N HN 8.380 - 33 N CA 56.000 - 33 N HA 4.230 - 33 N CB 37.700 - 33 N C 175.790 - 34 M N 117.700 - 34 M HN 8.390 - 34 M CA 56.400 - 34 M HA 4.490 - 34 M CB 33.500 - 34 M CG 32.000 - 34 M C 178.670 - 35 L N 126.400 - 35 L HN 9.270 - 35 L CA 58.500 - 35 L HA 3.510 - 35 L CB 40.900 - 35 L CG 26.600 - 35 L C 179.850 - 36 K N 119.400 - 36 K HN 8.590 - 36 K CA 60.200 - 36 K HA 3.520 - 36 K CB 31.500 - 36 K CG 24.600 - 36 K C 177.880 - 37 K N 116.600 - 37 K HN 7.160 - 37 K CA 59.600 - 37 K HA 3.940 - 37 K CB 32.600 - 37 K CG 25.600 - 37 K C 177.830 - 38 Y N 120.800 - 38 Y HN 7.680 - 38 Y CA 61.000 - 38 Y HA 4.190 - 38 Y CB 37.000 - 38 Y C 179.150 - 39 V N 120.600 - 39 V HN 8.840 - 39 V CA 66.600 - 39 V HA 2.900 - 39 V CB 31.300 - 39 V C 175.290 - 40 R N 117.234 - 40 R HN 8.156 - 40 R CA 58.820 - 40 R HA 4.040 - 40 R CB 29.310 - 40 R CG 27.540 - 40 R C 178.140 - 41 A N 122.500 - 41 A HN 7.520 - 41 A CA 55.400 - 41 A HA 4.110 - 41 A CB 17.100 - 41 A C 178.200 - 42 E N 118.930 - 42 E HN 7.678 - 42 E CA 58.684 - 42 E HA 4.720 - 42 E CB 29.450 - 42 E CG 33.100 - 42 E C 181.100 - 43 Q N 117.700 - 43 Q HN 8.510 - 43 Q CA 58.400 - 43 Q HA 3.980 - 43 Q CB 28.000 - 43 Q CG 33.700 - 43 Q C 179.730 - 44 K N 120.600 - 44 K HN 8.420 - 44 K CA 59.100 - 44 K HA 4.090 - 44 K CB 31.800 - 44 K CG 25.100 - 44 K C 179.070 - 45 D N 120.800 - 45 D HN 7.460 - 45 D CA 56.900 - 45 D HA 4.500 - 45 D CB 40.800 - 45 D C 179.070 - 46 R N 122.800 - 46 R HN 8.530 - 46 R CA 60.800 - 46 R HA 3.630 - 46 R CB 29.900 - 46 R CG 27.700 - 46 R C 179.040 - 47 Q N 116.900 - 47 Q HN 8.830 - 47 Q CA 59.100 - 47 Q HA 4.050 - 47 Q CB 28.500 - 47 Q CG 33.900 - 47 Q C 177.280 - 48 H N 119.800 - 48 H HN 8.570 - 48 H CA 60.200 - 48 H HA 4.310 - 48 H CB 30.100 - 48 H C 178.470 - 49 T N 116.900 - 49 T HN 8.580 - 49 T CA 67.000 - 49 T HA 3.890 - 49 T CB 68.400 - 49 T C 177.420 - 50 L N 121.800 - 50 L HN 8.390 - 50 L CA 58.100 - 50 L HA 4.140 - 50 L CB 41.900 - 50 L CG 27.100 - 50 L C 176.850 - 51 K N 120.600 - 51 K HN 8.560 - 51 K CA 59.200 - 51 K HA 4.070 - 51 K CB 32.100 - 51 K CG 24.800 - 51 K C 178.940 - 52 H N 119.300 - 52 H HN 8.320 - 52 H CA 59.600 - 52 H HA 4.400 - 52 H CB 29.100 - 52 H C 179.500 - 53 F N 119.400 - 53 F HN 8.100 - 53 F CA 61.300 - 53 F HA 4.090 - 53 F CB 39.100 - 53 F C 176.770 - 54 E N 117.600 - 54 E HN 8.470 - 54 E CA 59.000 - 54 E HA 3.700 - 54 E CB 29.200 - 54 E CG 36.100 - 54 E C 176.260 - 61 P CA 64.900 - 61 P HA 4.200 - 61 P CB 31.900 - 61 P CG 27.100 - 62 K N 118.930 - 62 K HN 8.230 - 62 K CA 59.300 - 62 K HA 4.140 - 62 K CB 31.800 - 62 K CG 25.000 - 62 K C 179.520 - 63 K N 122.200 - 63 K HN 7.500 - 63 K CA 58.000 - 63 K HA 4.110 - 63 K CB 31.820 - 63 K CG 24.800 - 63 K C 179.060 - 64 A N 120.500 - 64 A HN 8.120 - 64 A CA 54.800 - 64 A HA 3.930 - 64 A CB 17.600 - 64 A C 179.050 - 65 A N 117.700 - 65 A HN 7.680 - 65 A CA 54.800 - 65 A HA 4.230 - 65 A CB 17.700 - 65 A C 178.610 - 66 Q N 117.100 - 66 Q HN 7.610 - 66 Q CA 58.300 - 66 Q HA 4.260 - 66 Q CB 29.000 - 66 Q CG 33.900 - 66 Q C 180.240 - 67 I HN 7.920 - 67 I CA 62.000 - 67 I HA 4.710 - 67 I CB 38.900 - 67 I C 178.460 - 68 R N 124.200 - 68 R HN 7.770 - 68 R CA 60.700 - 68 R HA 3.530 - 68 R CB 29.800 - 68 R CG 27.500 - 68 R C 176.640 - 69 S N 112.600 - 69 S HN 8.880 - 69 S CA 62.000 - 69 S HA 4.170 - 69 S CB 61.800 - 69 S C 177.270 - 70 Q N 123.800 - 70 Q HN 7.940 - 70 Q CA 59.200 - 70 Q HA 4.180 - 70 Q CB 28.200 - 70 Q CG 34.000 - 70 Q C 177.050 - 71 V N 123.300 - 71 V HN 8.130 - 71 V CA 66.600 - 71 V HA 3.590 - 71 V CB 31.400 - 71 V C 178.940 - 72 M N 116.900 - 72 M HN 8.530 - 72 M CA 57.800 - 72 M HA 4.200 - 72 M CB 31.200 - 72 M CG 32.300 - 72 M C 177.660 - 73 T N 117.900 - 73 T HN 8.350 - 73 T CA 66.900 - 73 T HA 3.960 - 73 T CB 68.600 - 73 T C 180.100 - 74 H N 121.400 - 74 H HN 8.160 - 74 H CA 59.300 - 74 H HA 4.360 - 74 H CB 29.000 - 74 H C 175.060 - 75 L N 116.900 - 75 L HN 8.360 - 75 L CA 58.100 - 75 L HA 3.950 - 75 L CB 41.100 - 75 L CG 26.900 - 75 L C 177.030 - 76 R N 121.472 - 76 R HN 8.000 - 76 R CA 59.400 - 76 R HA 4.140 - 76 R CB 29.700 - 76 R CG 27.100 - 76 R C 179.140 - 77 V N 121.300 - 77 V HN 8.360 - 77 V CA 66.700 - 77 V HA 3.670 - 77 V CB 31.280 - 77 V C 178.100 - 78 I N 119.400 - 78 I HN 7.680 - 78 I CA 65.900 - 78 I HA 3.550 - 78 I CB 38.600 - 78 I C 178.760 - 79 Y N 118.500 - 79 Y HN 7.650 - 79 Y CA 61.200 - 79 Y HA 4.160 - 79 Y CB 38.000 - 79 Y C 179.120 - 80 E N 119.300 - 80 E HN 8.780 - 80 E CA 59.400 - 80 E HA 4.000 - 80 E CB 29.500 - 80 E CG 36.700 - 80 E C 178.270 - 81 R N 122.700 - 81 R HN 8.740 - 81 R CA 59.700 - 81 R HA 4.180 - 81 R CB 30.300 - 81 R CG 26.700 - 81 R C 179.380 - 82 M N 121.600 - 82 M HN 8.870 - 82 M CA 59.620 - 82 M HA 4.640 - 82 M CB 33.100 - 82 M CG 32.200 - 82 M C 179.250 - 83 N N 117.500 - 83 N HN 8.100 - 83 N CA 56.700 - 83 N HA 4.400 - 83 N CB 38.012 - 83 N C 178.580 - 84 Q N 121.700 - 84 Q HN 8.410 - 84 Q CA 59.200 - 84 Q HA 4.120 - 84 Q CB 27.900 - 84 Q CG 33.600 - 84 Q C 178.510 - 85 S N 118.300 - 85 S HN 8.790 - 85 S CA 62.000 - 85 S HA 4.200 - 85 S CB 62.200 - 85 S C 179.430 - 86 L N 125.700 - 86 L HN 8.750 - 86 L CA 57.600 - 86 L HA 4.050 - 86 L CB 40.800 - 86 L CG 27.700 - 86 L C 177.320 - 87 S N 114.500 - 87 S HN 7.920 - 87 S CA 61.800 - 87 S HA 4.240 - 87 S CB 62.000 - 87 S C 178.470 - 88 L N 119.400 - 88 L HN 7.240 - 88 L CA 56.960 - 88 L HA 4.010 - 88 L CB 41.500 - 88 L CG 25.900 - 88 L C 176.040 - 89 L N 118.800 - 89 L HN 7.230 - 89 L CA 57.700 - 89 L HA 3.960 - 89 L CB 41.400 - 89 L CG 26.800 - 89 L C 179.210 - 90 Y N 113.300 - 90 Y HN 7.080 - 90 Y CA 59.300 - 90 Y HA 4.080 - 90 Y CB 36.400 - 90 Y C 177.950 - 91 N N 115.500 - 91 N HN 7.540 - 91 N CA 53.600 - 91 N HA 4.810 - 91 N CB 38.800 - 91 N C 176.420 - 92 V N 119.600 - 92 V HN 7.830 - 92 V CA 59.200 - 92 V HA 4.650 - 92 V CB 31.190 - 92 V C 174.690 - 93 P CA 66.000 - 93 P HA 4.260 - 93 P CB 31.900 - 93 P CG 27.300 - 94 A N 117.700 - 94 A HN 8.740 - 94 A CA 54.800 - 94 A HA 4.230 - 94 A CB 18.600 - 94 A C 177.560 - 95 V N 115.000 - 95 V HN 7.540 - 95 V CA 64.900 - 95 V HA 3.830 - 95 V CB 31.900 - 95 V C 180.470 - 96 A N 121.500 - 96 A HN 8.190 - 96 A CA 55.900 - 96 A HA 3.660 - 96 A CB 18.200 - 96 A C 173.800 - 97 E N 113.000 - 97 E HN 8.470 - 97 E CA 59.000 - 97 E HA 4.050 - 97 E CB 29.700 - 97 E CG 36.300 - 97 E C 179.030 - 98 E N 116.000 - 98 E HN 7.190 - 98 E CA 58.300 - 98 E HA 4.320 - 98 E CB 30.300 - 98 E CG 36.100 - 98 E C 178.440 - 99 I HN 7.340 - 99 I CA 60.900 - 99 I HA 4.900 - 99 I CB 39.500 - 99 I C 178.150 - 101 D N 118.400 - 101 D HN 8.560 - 101 D CA 57.800 - 101 D HA 4.410 - 101 D CB 39.700 - 101 D C 176.960 - 102 E N 121.100 - 102 E HN 7.940 - 102 E CA 59.300 - 102 E HA 3.980 - 102 E CB 29.400 - 102 E CG 37.300 - 102 E C 178.660 - 103 V N 122.700 - 103 V HN 8.420 - 103 V CA 67.300 - 103 V HA 3.680 - 103 V CB 31.300 - 103 V C 179.750 - 104 D N 119.900 - 104 D HN 8.500 - 104 D CA 57.700 - 104 D HA 4.400 - 104 D CB 40.100 - 104 D C 176.890 - 105 E N 118.400 - 105 E HN 7.660 - 105 E CA 59.200 - 105 E HA 4.050 - 105 E CB 29.500 - 105 E CG 36.200 - 105 E C 177.060 - 106 L N 120.800 - 106 L HN 7.920 - 106 L CA 57.700 - 106 L HA 4.220 - 106 L CB 42.400 - 106 L CG 26.920 - 106 L C 178.400 - 107 L N 116.700 - 107 L HN 8.120 - 107 L CA 56.000 - 107 L HA 4.100 - 107 L CB 41.300 - 107 L CG 26.600 - 107 L C 178.510 - 108 Q N 118.100 - 108 Q HN 7.830 - 108 Q CA 57.600 - 108 Q HA 4.160 - 108 Q CB 28.700 - 108 Q CG 33.800 - 108 Q C 178.480 - 109 K N 118.900 - 109 K HN 7.950 - 109 K CA 57.400 - 109 K HA 4.240 - 109 K CB 32.600 - 109 K CG 25.000 - 109 K C 177.100 - 110 E N 119.500 - 110 E HN 8.150 - 110 E CA 56.700 - 110 E HA 4.250 - 110 E CB 29.700 - 110 E CG 36.100 - 110 E C 177.440 - 111 Q N 119.300 - 111 Q HN 8.070 - 111 Q CA 55.930 - 111 Q HA 4.240 - 111 Q CB 29.100 - 111 Q CG 33.700 - 111 Q C 176.610 - 112 N N 118.900 - 112 N HN 8.140 - 112 N CA 53.100 - 112 N HA 4.630 - 112 N CB 38.800 - 112 N C 175.330 - 113 Y N 120.600 - 113 Y HN 7.970 - 113 Y CA 58.000 - 113 Y HA 4.510 - 113 Y CB 38.300 - 113 Y C 174.720 - 114 S N 116.700 - 114 S HN 8.030 - 114 S CA 57.900 - 114 S HA 4.360 - 114 S CB 63.800 - 114 S C 175.490 - 115 D N 122.200 - 115 D HN 8.190 - 115 D CA 54.300 - 115 D HA 4.620 - 115 D CB 41.236 - 115 D C 173.750 - 116 D N 120.500 - 116 D HN 8.200 - 116 D CA 54.400 - 116 D HA 4.620 - 116 D CB 41.100 - 116 D C 175.470 - 117 V N 123.168 - 117 V HN 7.514 - 117 V CA 63.360 - 117 V HA 3.990 - 117 V CB 33.000 - 117 V C 175.000 - -S2 -1 0.800080783578 R -2 0.796926357005 V -3 0.788154874785 E -4 0.79872761775 A -5 0.814924858752 M -6 0.844631257053 L -7 0.86685079913 N -8 0.888606742573 D -9 0.889750202407 R -10 0.886934065258 R -11 0.861226934298 R -12 0.854567202272 L -13 0.854602445006 A -14 0.878432171723 L -15 0.882746916109 E -16 0.889634170747 N -17 0.894150440555 Y -18 0.907372182446 I -19 0.902656419181 T -20 0.870580935482 A -21 0.840157957855 L -23 0.791730610721 A -24 0.778550755461 V -26 0.824603386646 P -27 0.85907935765 R -28 0.876577638216 P -29 0.889608842125 R -30 0.905428829977 H -31 0.913321973964 V -32 0.901219207296 F -33 0.882876095459 N -34 0.876544546053 M -35 0.890379445135 L -36 0.902185415069 K -37 0.908887403677 K -38 0.907092577171 Y -39 0.903263749444 V -40 0.894897106981 R -41 0.889701534201 A -42 0.89060911178 E -43 0.895116691314 Q -44 0.900451043925 K -45 0.90509988952 D -46 0.908928146035 R -47 0.911161876402 Q -48 0.909988402136 H -49 0.898929495192 T -50 0.88710787363 L -51 0.883808688726 K -52 0.891185318646 H -53 0.890864224138 F -54 0.884532897056 E -61 0.833492349012 P -62 0.848191527041 K -63 0.850354251724 K -64 0.854785235212 A -65 0.8487257559 A -66 0.859870879377 Q -67 0.870020365659 I -68 0.886357734841 R -69 0.890689829881 S -70 0.885966986445 Q -71 0.893892500165 V -72 0.897794504273 M -73 0.907301797326 T -74 0.89056302163 H -75 0.88199292513 L -76 0.882578011913 R -77 0.898757200049 V -78 0.911158245434 I -79 0.908664921687 Y -80 0.899246058317 E -81 0.893087280183 R -82 0.890391597481 M -83 0.895099839525 N -84 0.886361441275 Q -85 0.884958925582 S -86 0.869473963235 L -87 0.87287511923 S -88 0.869940882272 L -89 0.874201710257 L -90 0.861146900579 Y -91 0.832422955664 N -92 0.80713277565 V -93 0.808028100571 P -94 0.841227570539 A -95 0.884324462962 V -96 0.906190070782 A -97 0.901109258175 E -98 0.889951280503 E -99 0.886086141652 I -101 0.900805730166 D -102 0.906255385867 E -103 0.908063140504 V -104 0.891389978979 D -105 0.853969357775 E -106 0.817576963023 L -107 0.78384059826 L -108 0.76306318066 Q -109 0.707011956681 K -110 0.634559410683 E -111 0.557401909629 Q -112 0.525289432112 N -113 0.554418562841 Y -114 0.615959058941 S -115 0.68427730674 D -116 0.703512720246 D -117 0.71315126849 V - -pH -6.40 diff --git a/train_model/shifts/6252.tab b/train_model/shifts/6252.tab deleted file mode 100644 index e932570..0000000 --- a/train_model/shifts/6252.tab +++ /dev/null @@ -1,985 +0,0 @@ -REMARK 33 K HN 8.260 32.027 19.272 -REMARK 33 K N 117.344 32.027 19.272 -REMARK 33 K HA 4.121 32.027 19.272 -REMARK 33 K CA 58.088 32.027 19.272 -REMARK 33 K CB 32.008 32.027 19.272 -REMARK 33 K C 179.424 32.027 19.272 -REMARK 34 S HN 8.350 31.170 19.272 -REMARK 34 S N 115.214 31.170 19.272 -REMARK 34 S HA 4.521 31.170 19.272 -REMARK 34 S CA 58.478 31.170 19.272 -REMARK 34 S CB 63.908 31.170 19.272 -REMARK 34 S C 174.534 31.170 19.272 -REMARK 69 I HN 8.030 30.867 19.272 -REMARK 69 I N 125.644 30.867 19.272 -REMARK 69 I HA 4.141 30.867 19.272 -REMARK 69 I CA 60.538 30.867 19.272 -REMARK 69 I CB 38.628 30.867 19.272 -REMARK 69 I C 174.694 30.867 19.272 -REMARK 70 F HN 8.220 33.040 19.272 -REMARK 70 F N 125.174 33.040 19.272 -REMARK 70 F CA 55.148 33.040 19.272 -REMARK 70 F CB 38.878 33.040 19.272 -REMARK 70 F C 173.674 33.040 19.272 -REMARK 78 S HN 8.220 41.177 19.272 -REMARK 78 S N 116.874 41.177 19.272 -REMARK 78 S CA 55.878 41.177 19.272 -REMARK 78 S CB 63.078 41.177 19.272 -REMARK 78 S C 177.434 41.177 19.272 -REMARK 152 D HN 8.340 31.760 19.272 -REMARK 152 D N 116.394 31.760 19.272 -REMARK 152 D HA 4.321 31.760 19.272 -REMARK 152 D CA 55.338 31.760 19.272 -REMARK 152 D CB 40.368 31.760 19.272 -REMARK 152 D C 175.324 31.760 19.272 - -DATA SEQUENCE KEQLYTGLTE KEANQMQALL LSNDVNVSKE MDKSGNMTLS VEKEDFVRAI -DATA SEQUENCE TILNNNGFPK KKFADIEVIF PPSQLVASPS QENAKINYLK EQDIERLLSK -DATA SEQUENCE IPGVIDCSVS LNVNNNESQP SSAAVLVISS PEVNLAPSVI QIKNLVKNSV -DATA SEQUENCE DDLKLENISV VIKSSSGQDG -DATA SEQUENCE DDLKLENISV VIKSSSGQDG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 K HN 8.190 - 1 K N 121.854 - 1 K HA 4.431 - 1 K CA 55.788 - 1 K CB 34.538 - 1 K C 175.824 - 2 E HN 8.940 - 2 E N 121.374 - 2 E HA 4.441 - 2 E CA 54.488 - 2 E CB 31.958 - 2 E C 175.884 - 3 Q HA 4.191 - 3 Q CA 56.978 - 3 Q CB 29.788 - 3 Q C 175.514 - 4 L HN 9.170 - 4 L N 126.124 - 4 L HA 4.291 - 4 L CA 55.738 - 4 L CB 43.748 - 4 L C 174.544 - 5 Y HN 6.900 - 5 Y N 110.474 - 5 Y HA 4.891 - 5 Y CA 57.388 - 5 Y CB 45.298 - 5 Y C 173.994 - 6 T HN 8.590 - 6 T N 113.314 - 6 T HA 5.121 - 6 T CA 59.558 - 6 T CB 70.828 - 6 T C 174.314 - 7 G HN 8.720 - 7 G N 109.524 - 7 G HA2 3.540 - 7 G HA3 3.880 - 7 G CA 46.328 - 7 G C 175.224 - 8 L HA 4.561 - 8 L CA 53.838 - 8 L CB 44.028 - 8 L C 178.464 - 9 T HN 8.890 - 9 T N 112.364 - 9 T HA 4.641 - 9 T CA 60.788 - 9 T CB 70.758 - 9 T C 175.764 - 10 E HN 8.770 - 10 E N 122.324 - 10 E HA 3.931 - 10 E CA 60.218 - 10 E CB 29.468 - 10 E C 178.394 - 11 K HN 8.200 - 11 K N 117.814 - 11 K HA 4.021 - 11 K CA 59.558 - 11 K CB 32.578 - 11 K C 179.404 - 12 E HA 4.171 - 12 E CA 59.478 - 12 E CB 29.798 - 12 E C 179.214 - 13 A HN 8.770 - 13 A N 120.904 - 13 A HA 3.881 - 13 A CA 55.178 - 13 A CB 18.108 - 13 A C 179.554 - 14 N HN 8.410 - 14 N N 116.634 - 14 N HA 4.501 - 14 N CA 55.788 - 14 N CB 37.288 - 14 N C 179.004 - 15 Q HN 7.730 - 15 Q N 121.144 - 15 Q HA 4.191 - 15 Q CA 58.928 - 15 Q CB 28.958 - 15 Q C 179.534 - 16 M HA 3.561 - 16 M CA 59.458 - 16 M CB 33.848 - 16 M C 177.344 - 17 Q HN 8.750 - 17 Q N 109.524 - 17 Q HA 3.731 - 17 Q CA 59.458 - 17 Q CB 28.658 - 17 Q C 177.184 - 18 A HN 7.950 - 18 A N 119.244 - 18 A HA 4.041 - 18 A CA 55.228 - 18 A CB 17.618 - 18 A C 180.654 - 19 L HN 7.420 - 19 L N 119.714 - 19 L HA 4.121 - 19 L CA 57.438 - 19 L CB 41.658 - 19 L C 179.924 - 20 L HN 8.060 - 20 L N 121.144 - 20 L HA 3.901 - 20 L CA 58.638 - 20 L CB 40.298 - 20 L C 179.714 - 21 L HA 4.191 - 21 L CA 58.308 - 21 L CB 41.658 - 21 L C 182.164 - 22 S HN 7.950 - 22 S N 114.974 - 22 S HA 4.371 - 22 S CA 61.358 - 22 S CB 62.888 - 22 S C 174.284 - 23 N HN 7.490 - 23 N N 119.954 - 23 N HA 4.791 - 23 N CA 53.678 - 23 N CB 41.328 - 23 N C 172.664 - 24 D HN 7.910 - 24 D N 114.504 - 24 D HA 4.291 - 24 D CA 55.638 - 24 D CB 39.038 - 24 D C 174.494 - 25 V HA 4.081 - 25 V CA 61.118 - 25 V CB 32.498 - 25 V C 174.704 - 26 N HN 8.720 - 26 N N 125.174 - 26 N HA 4.601 - 26 N CA 53.268 - 26 N CB 38.218 - 26 N C 174.704 - 27 V HN 7.500 - 27 V N 121.374 - 27 V HA 4.931 - 27 V CA 58.658 - 27 V CB 34.618 - 27 V C 173.874 - 28 S HA 4.791 - 28 S CA 56.858 - 28 S CB 64.628 - 28 S C 172.474 - 29 K HN 8.710 - 29 K N 125.884 - 29 K HA 5.351 - 29 K CA 54.488 - 29 K CB 35.608 - 29 K C 174.884 - 30 E HN 8.480 - 30 E N 124.224 - 30 E HA 4.661 - 30 E CA 54.578 - 30 E CB 34.048 - 30 E C 173.904 - 31 M HN 8.670 - 31 M N 124.694 - 31 M HA 5.121 - 31 M CA 54.898 - 31 M CB 35.358 - 31 M C 176.484 - 32 D HN 8.980 - 32 D N 127.304 - 32 D HA 4.791 - 32 D CA 52.288 - 32 D CB 41.818 - 32 D C 178.444 - 35 G HN 7.980 - 35 G N 109.524 - 35 G HA2 3.930 - 35 G CA 45.008 - 35 G C 174.124 - 36 N HA 4.931 - 36 N CA 51.958 - 36 N CB 39.368 - 36 N C 174.044 - 37 M HN 9.280 - 37 M N 117.114 - 37 M HA 5.351 - 37 M CA 53.678 - 37 M CB 34.128 - 37 M C 175.794 - 38 T HN 8.780 - 38 T N 116.874 - 38 T HA 5.081 - 38 T CA 60.538 - 38 T CB 71.658 - 38 T C 174.494 - 39 L HN 8.300 - 39 L N 124.934 - 39 L HA 5.551 - 39 L CA 52.858 - 39 L CB 45.988 - 39 L C 176.184 - 40 S HN 8.820 - 40 S N 118.294 - 40 S HA 5.331 - 40 S CA 57.678 - 40 S CB 65.688 - 40 S C 172.194 - 41 V HN 8.700 - 41 V N 114.504 - 41 V HA 4.931 - 41 V CA 58.448 - 41 V CB 36.338 - 41 V C 174.974 - 45 D HN 7.920 - 45 D N 117.584 - 45 D HA 5.061 - 45 D CA 54.328 - 45 D CB 43.208 - 45 D C 175.934 - 46 F HN 7.600 - 46 F N 122.564 - 46 F HA 3.751 - 46 F CA 63.318 - 46 F CB 40.348 - 46 F C 175.624 - 47 V HN 8.370 - 47 V N 117.824 - 47 V HA 3.481 - 47 V CA 66.758 - 47 V CB 31.028 - 47 V C 179.724 - 48 R HN 8.530 - 48 R N 123.274 - 48 R HA 4.021 - 48 R CA 59.558 - 48 R CB 30.368 - 48 R C 178.134 - 49 A HA 3.861 - 49 A CA 54.898 - 49 A CB 19.578 - 49 A C 179.084 - 50 I HN 8.120 - 50 I N 117.584 - 50 I HA 3.671 - 50 I CA 63.078 - 50 I CB 36.668 - 50 I C 178.024 - 51 T HN 7.920 - 51 T N 117.824 - 51 T HA 4.291 - 51 T CA 66.588 - 51 T CB 68.718 - 51 T C 177.114 - 52 I HN 7.980 - 52 I N 121.854 - 52 I HA 3.691 - 52 I CA 65.118 - 52 I CB 38.628 - 52 I C 179.644 - 53 L HN 8.230 - 53 L N 119.954 - 53 L HA 3.991 - 53 L CA 58.988 - 53 L CB 40.348 - 53 L C 179.704 - 54 N HN 9.140 - 54 N N 120.194 - 54 N HA 4.701 - 54 N CA 55.878 - 54 N CB 37.808 - 54 N C 179.504 - 55 N HA 4.521 - 55 N CA 54.818 - 55 N CB 37.808 - 55 N C 176.084 - 56 N HN 7.540 - 56 N N 116.394 - 56 N HA 4.771 - 56 N CA 53.268 - 56 N CB 41.818 - 56 N C 173.524 - 57 G HN 7.510 - 57 G N 106.674 - 57 G HA2 3.440 - 57 G HA3 3.440 - 57 G CA 46.398 - 57 G C 173.284 - 58 F HN 8.000 - 58 F N 116.394 - 58 F CA 55.308 - 58 F CB 42.148 - 58 F C 174.074 - 63 F HA 4.521 - 63 F CA 57.928 - 63 F CB 39.818 - 63 F C 175.494 - 64 A HN 7.920 - 64 A N 124.224 - 64 A HA 4.191 - 64 A CA 52.778 - 64 A CB 19.328 - 64 A C 177.414 - 65 D HN 8.170 - 65 D N 119.244 - 65 D HA 4.601 - 65 D CA 54.248 - 65 D CB 40.838 - 65 D C 176.434 - 66 I HN 7.830 - 66 I N 120.194 - 66 I HA 4.371 - 66 I CA 61.028 - 66 I CB 38.788 - 66 I C 176.164 - 67 E HN 8.280 - 67 E N 124.464 - 67 E HA 4.271 - 67 E CA 56.368 - 67 E CB 30.048 - 67 E C 176.244 - 68 V HN 8.090 - 68 V N 122.464 - 68 V HA 4.371 - 68 V CA 62.178 - 68 V CB 32.498 - 68 V C 175.814 - 73 S HA 4.351 - 73 S CA 58.468 - 73 S CB 63.128 - 73 S C 174.964 - 74 Q HN 8.270 - 74 Q N 121.854 - 74 Q HA 4.291 - 74 Q CA 55.878 - 74 Q CB 29.388 - 74 Q C 175.884 - 75 L HN 8.050 - 75 L N 123.034 - 75 L HA 4.311 - 75 L CA 55.308 - 75 L CB 42.148 - 75 L C 177.234 - 76 V HN 7.890 - 76 V N 120.904 - 76 V HA 4.081 - 76 V CA 61.608 - 76 V CB 32.578 - 76 V C 175.694 - 77 A HN 8.270 - 77 A N 128.254 - 77 A HA 4.301 - 77 A CA 51.958 - 77 A CB 19.248 - 77 A C 177.434 - 82 E HA 4.191 - 82 E CA 57.858 - 82 E CB 29.498 - 82 E C 177.424 - 83 N HN 8.280 - 83 N N 119.004 - 83 N HA 4.271 - 83 N CA 54.328 - 83 N CB 38.298 - 83 N C 176.134 - 84 A HN 8.060 - 84 A N 123.514 - 84 A HA 4.231 - 84 A CA 53.758 - 84 A CB 18.598 - 84 A C 179.154 - 85 K HN 8.010 - 85 K N 119.954 - 85 K HA 4.251 - 85 K CA 57.438 - 85 K CB 32.248 - 85 K C 177.644 - 86 I HN 7.790 - 86 I N 119.954 - 86 I HA 3.961 - 86 I CA 62.908 - 86 I CB 38.218 - 86 I C 177.694 - 87 N HN 8.250 - 87 N N 120.664 - 87 N HA 4.601 - 87 N CA 55.148 - 87 N CB 38.548 - 87 N C 176.194 - 88 Y HN 7.870 - 88 Y N 120.434 - 88 Y CA 59.728 - 88 Y CB 40.838 - 90 K HA 4.191 - 90 K CA 57.928 - 90 K CB 31.788 - 90 K C 178.984 - 91 E HN 8.490 - 91 E N 119.714 - 91 E HA 3.561 - 91 E CA 60.608 - 91 E CB 28.958 - 91 E C 178.984 - 92 Q HN 8.000 - 92 Q N 116.224 - 92 Q HA 3.951 - 92 Q CA 58.468 - 92 Q CB 28.958 - 93 D HN 7.860 - 93 D N 120.964 - 93 D HA 4.431 - 93 D CA 57.398 - 93 D CB 40.728 - 93 D C 179.194 - 94 I HN 8.030 - 94 I N 120.434 - 94 I HA 3.631 - 94 I CA 64.978 - 94 I CB 37.698 - 94 I C 178.234 - 95 E HN 8.500 - 95 E N 120.434 - 95 E HA 3.791 - 95 E CA 59.818 - 95 E CB 28.928 - 95 E C 179.514 - 96 R HN 7.940 - 96 R N 119.244 - 96 R HA 3.941 - 96 R CA 59.468 - 96 R CB 29.868 - 96 R C 179.604 - 97 L HN 7.490 - 97 L N 120.434 - 97 L HA 4.021 - 97 L CA 57.748 - 97 L CB 42.348 - 97 L C 180.394 - 98 L HA 3.921 - 98 L CA 57.408 - 98 L CB 42.178 - 98 L C 178.644 - 99 S HN 7.790 - 99 S N 110.944 - 99 S HA 3.961 - 99 S CA 60.508 - 99 S CB 63.058 - 99 S C 174.374 - 100 K HN 7.030 - 100 K N 118.054 - 100 K HA 4.251 - 100 K CA 55.418 - 100 K CB 32.318 - 100 K C 177.614 - 101 I HN 7.590 - 101 I N 125.644 - 101 I CA 59.668 - 101 I CB 37.578 - 101 I C 174.764 - 102 P HA 4.231 - 102 P CA 64.028 - 102 P CB 31.338 - 102 P C 176.784 - 103 G HN 8.440 - 103 G N 110.704 - 103 G HA2 3.440 - 103 G HA3 4.250 - 103 G CA 44.838 - 103 G C 174.044 - 104 V HN 7.650 - 104 V N 120.434 - 104 V HA 3.821 - 104 V CA 63.688 - 104 V CB 31.338 - 104 V C 176.464 - 105 I HN 8.980 - 105 I N 127.784 - 105 I HA 4.231 - 105 I CA 61.618 - 105 I CB 38.478 - 105 I C 175.784 - 106 D HN 7.830 - 106 D N 117.824 - 106 D HA 4.871 - 106 D CA 52.758 - 106 D CB 43.728 - 106 D C 173.964 - 107 C HN 8.660 - 107 C N 116.164 - 107 C HA 5.361 - 107 C CA 56.288 - 107 C CB 30.038 - 107 C C 172.244 - 108 S HN 8.890 - 108 S N 115.454 - 108 S HA 4.951 - 108 S CA 56.458 - 108 S CB 65.578 - 108 S C 173.494 - 109 V HN 9.920 - 109 V N 128.014 - 109 V HA 4.601 - 109 V CA 61.018 - 109 V CB 34.168 - 109 V C 173.914 - 110 S HN 8.660 - 110 S N 120.664 - 110 S HA 5.011 - 110 S CA 55.688 - 110 S CB 64.628 - 110 S C 174.424 - 111 L HN 10.140 - 111 L N 128.724 - 111 L HA 4.761 - 111 L CA 53.618 - 111 L CB 43.548 - 111 L C 175.724 - 112 N HN 8.540 - 112 N N 122.804 - 112 N HA 4.911 - 112 N CA 52.758 - 112 N CB 38.818 - 112 N C 174.174 - 113 V HN 8.200 - 113 V N 121.144 - 113 V HA 4.301 - 113 V CA 60.848 - 113 V CB 32.968 - 113 V C 175.764 - 114 N HA 4.701 - 114 N CA 52.848 - 114 N CB 39.418 - 114 N C 179.484 - 115 N HA 4.601 - 115 N CA 53.788 - 115 N CB 38.648 - 115 N C 175.624 - 116 N HN 8.390 - 116 N N 117.584 - 116 N HA 4.621 - 116 N CA 53.528 - 116 N CB 38.738 - 116 N C 175.294 - 117 E HN 8.310 - 117 E N 119.954 - 117 E HA 4.291 - 117 E CA 56.888 - 117 E CB 29.958 - 117 E C 176.544 - 118 S HN 8.300 - 118 S N 113.554 - 118 S HA 4.371 - 118 S CA 58.958 - 118 S CB 63.518 - 118 S C 174.194 - 119 Q HN 7.660 - 119 Q N 121.144 - 119 Q CA 52.758 - 119 Q CB 29.438 - 119 Q C 173.174 - 120 P CA 63.088 - 120 P CB 31.768 - 120 P C 177.514 - 121 S HN 8.220 - 121 S N 114.974 - 121 S HA 4.691 - 121 S CA 58.438 - 121 S CB 64.028 - 121 S C 173.874 - 122 S HN 8.450 - 122 S N 115.214 - 122 S HA 4.791 - 122 S CA 57.488 - 122 S CB 66.098 - 122 S C 172.144 - 123 A HA 5.321 - 123 A CA 50.698 - 123 A CB 24.188 - 123 A C 175.124 - 124 A HN 9.000 - 124 A N 126.124 - 124 A HA 5.201 - 124 A CA 51.038 - 124 A CB 20.748 - 124 A C 176.124 - 125 V HN 8.950 - 125 V N 124.464 - 125 V HA 4.751 - 125 V CA 60.588 - 125 V CB 34.608 - 125 V C 173.994 - 126 L HN 9.050 - 126 L N 132.764 - 126 L HA 5.241 - 126 L CA 53.358 - 126 L CB 43.978 - 126 L C 175.364 - 127 V HN 9.070 - 127 V N 125.644 - 127 V HA 4.351 - 127 V CA 60.848 - 127 V CB 35.118 - 127 V C 173.144 - 128 I HN 8.470 - 128 I N 126.834 - 128 I HA 5.051 - 128 I CA 58.268 - 128 I CB 36.668 - 128 I C 175.884 - 129 S HN 8.920 - 129 S N 122.564 - 129 S HA 5.261 - 129 S CA 55.938 - 129 S CB 66.868 - 129 S C 174.314 - 130 S HN 8.720 - 130 S N 118.054 - 130 S CA 56.028 - 130 S CB 63.598 - 139 V HA 3.431 - 139 V CA 67.738 - 139 V CB 31.438 - 139 V C 177.534 - 140 I HN 8.080 - 140 I N 119.244 - 140 I HA 3.781 - 140 I CA 63.338 - 140 I CB 37.188 - 140 I C 177.564 - 141 Q HN 7.500 - 141 Q N 122.094 - 141 Q HA 4.111 - 141 Q CA 58.958 - 141 Q CB 28.148 - 141 Q C 179.324 - 142 I HN 7.990 - 142 I N 120.194 - 142 I HA 3.471 - 142 I CA 65.098 - 142 I CB 37.068 - 142 I C 177.514 - 143 K HN 8.580 - 143 K N 117.824 - 143 K HA 3.621 - 143 K CA 61.528 - 143 K CB 33.168 - 143 K C 178.304 - 144 N HN 8.170 - 144 N N 116.394 - 144 N HA 4.361 - 144 N CA 55.928 - 144 N CB 38.258 - 144 N C 177.394 - 145 L HN 7.780 - 145 L N 122.154 - 145 L HA 4.071 - 145 L CA 57.798 - 145 L CB 42.338 - 145 L C 179.834 - 146 V HA 3.311 - 146 V CA 66.788 - 146 V CB 30.988 - 146 V C 177.564 - 147 K HN 8.410 - 147 K N 120.194 - 147 K HA 3.741 - 147 K CA 59.558 - 147 K CB 32.018 - 147 K C 177.804 - 148 N HN 7.920 - 148 N N 113.794 - 148 N HA 4.501 - 148 N CA 54.738 - 148 N CB 38.298 - 148 N C 176.574 - 149 S HN 7.540 - 149 S N 113.794 - 149 S HA 4.441 - 149 S CA 60.248 - 149 S CB 64.628 - 149 S C 173.264 - 150 V HN 7.340 - 150 V N 120.904 - 150 V HA 4.291 - 150 V CA 60.588 - 150 V CB 33.138 - 150 V C 174.464 - 151 D HN 8.230 - 151 D N 124.464 - 151 D HA 4.461 - 151 D CA 56.288 - 151 D CB 41.058 - 151 D C 176.804 - 153 L HN 7.600 - 153 L N 121.144 - 153 L HA 4.341 - 153 L CA 54.308 - 153 L CB 43.378 - 153 L C 175.984 - 154 K HN 8.370 - 154 K N 123.984 - 154 K HA 4.441 - 154 K CA 54.828 - 154 K CB 32.968 - 154 K C 178.394 - 155 L HA 3.761 - 155 L CA 58.348 - 155 L CB 42.348 - 155 L C 179.554 - 156 E HN 9.380 - 156 E N 115.514 - 156 E HA 4.131 - 156 E CA 58.098 - 156 E CB 28.408 - 156 E C 176.674 - 157 N HN 7.710 - 157 N N 117.584 - 157 N HA 5.071 - 157 N CA 52.668 - 157 N CB 39.338 - 157 N C 173.484 - 158 I HN 7.290 - 158 I N 120.664 - 158 I HA 4.701 - 158 I CA 60.418 - 158 I CB 39.338 - 158 I C 174.834 - 159 S HA 4.791 - 159 S CA 56.288 - 159 S CB 64.198 - 159 S C 173.704 - 160 V HN 8.560 - 160 V N 125.174 - 160 V HA 4.851 - 160 V CA 60.758 - 160 V CB 34.088 - 160 V C 174.614 - 161 V HN 8.720 - 161 V N 130.154 - 161 V HA 4.191 - 161 V CA 61.358 - 161 V CB 34.518 - 161 V C 173.874 - 162 I HN 8.420 - 162 I N 126.834 - 162 I HA 4.971 - 162 I CA 59.468 - 162 I CB 38.818 - 162 I C 176.084 - 163 K HN 9.060 - 163 K N 128.494 - 163 K HA 4.731 - 163 K CA 54.138 - 163 K CB 35.468 - 163 K C 174.954 - 164 S HN 8.540 - 164 S N 117.114 - 164 S HA 4.931 - 164 S CA 57.318 - 164 S CB 64.288 - 164 S C 175.784 - 165 S HN 8.420 - 165 S N 118.294 - 165 S CA 58.268 - 165 S CB 63.768 - 166 S HA 4.481 - 166 S CA 58.388 - 166 S CB 63.668 - 166 S C 175.254 - 167 G HN 8.280 - 167 G N 110.704 - 167 G HA2 3.890 - 167 G HA3 3.890 - 167 G CA 45.188 - 167 G C 174.334 - 168 Q HN 8.190 - 168 Q N 119.954 - 168 Q HA 4.381 - 168 Q CA 55.688 - 168 Q CB 29.358 - 168 Q C 175.784 - 169 D HN 8.340 - 169 D N 121.854 - 169 D HA 4.641 - 169 D CA 54.138 - 169 D CB 41.318 - 169 D C 175.694 - 170 G HN 7.820 - 170 G N 115.684 - 170 G CA 46.078 - -S2 -1 0.605626352131 K -2 0.630709941352 E -3 0.698747966394 Q -4 0.786861165045 L -5 0.853631075966 Y -6 0.844660414565 T -7 0.797007676416 G -8 0.785521108255 L -9 0.806630224884 T -10 0.863568606669 E -11 0.888660563386 K -12 0.897286562376 E -13 0.890061646255 A -14 0.890096737037 N -15 0.895595381851 Q -16 0.907995853935 M -17 0.908253950836 Q -18 0.89926352956 A -19 0.888764071442 L -20 0.878846496347 L -21 0.861149745021 L -22 0.836575796875 S -23 0.819306309784 N -24 0.800341654948 D -25 0.809320828584 V -26 0.823537717708 N -27 0.867882028056 V -28 0.881477579577 S -29 0.886340222754 K -30 0.864458563622 E -31 0.842721768664 M -32 0.817255957931 D -35 0.717375486254 G -36 0.775415285592 N -37 0.847550143096 M -38 0.880253089118 T -39 0.900598131963 L -40 0.910952987978 S -41 0.923316854049 V -45 0.888880117601 D -46 0.901412372899 F -47 0.904559657313 V -48 0.885342429793 R -49 0.867467365942 A -50 0.86510818196 I -51 0.881488299136 T -52 0.896657068082 I -53 0.892778735165 L -54 0.866306330186 N -55 0.829707142849 N -56 0.803180146436 N -57 0.787869800233 G -58 0.781756392889 F -63 0.471935916104 F -64 0.507134114635 A -65 0.553002388834 D -66 0.553414981024 I -67 0.550977258819 E -68 0.568862388729 V -73 0.219160973003 S -74 0.221692411522 Q -75 0.249049632228 L -76 0.311349747264 V -77 0.308670272957 A -82 0.778602160941 E -83 0.74892004451 N -84 0.718151773813 A -85 0.705857303599 K -86 0.727323456024 I -87 0.750163663184 N -88 0.764443499099 Y -90 0.837096069326 K -91 0.893343464431 E -92 0.909350300548 Q -93 0.915937376255 D -94 0.910969377923 I -95 0.911231541544 E -96 0.901405189802 R -97 0.886365488964 L -98 0.86364031552 L -99 0.83187846463 S -100 0.785699901222 K -101 0.725309290341 I -102 0.683035891387 P -103 0.653027569345 G -104 0.657864874024 V -105 0.703636839414 I -106 0.778214068522 D -107 0.857222982823 C -108 0.876718079136 S -109 0.883948939499 V -110 0.861156389553 S -111 0.834019180323 L -112 0.78636626746 N -113 0.746386152642 V -114 0.686762692571 N -115 0.549864907365 N -116 0.456818753126 N -117 0.444404830284 E -118 0.512599684868 S -119 0.600373216972 Q -120 0.644799234386 P -121 0.719040535582 S -122 0.806611861739 S -123 0.883231556263 A -124 0.905918800502 A -125 0.9122034845 V -126 0.910663097193 L -127 0.904992796811 V -128 0.889972580811 I -129 0.864959340072 S -130 0.83322547729 S -139 0.908166121722 V -140 0.896144983567 I -141 0.898406752349 Q -142 0.902960854811 I -143 0.907583902876 K -144 0.90018458678 N -145 0.894413931639 L -146 0.891480165607 V -147 0.875815260633 K -148 0.849982823601 N -149 0.832299073882 S -150 0.833802441826 V -151 0.839202367345 D -153 0.820275528496 L -154 0.827839418208 K -155 0.851315201519 L -156 0.850784830347 E -157 0.84039825828 N -158 0.837459831787 I -159 0.845252243822 S -160 0.859715151841 V -161 0.863319486721 V -162 0.858760377901 I -163 0.829811888822 K -164 0.726865637958 S -165 0.539394208925 S -166 0.373060064701 S -167 0.340261709721 G -168 0.407769321334 Q -169 0.576815528957 D -170 0.661688930278 G - -pH -7.20 diff --git a/train_model/shifts/6277.tab b/train_model/shifts/6277.tab deleted file mode 100644 index 63aa381..0000000 --- a/train_model/shifts/6277.tab +++ /dev/null @@ -1,991 +0,0 @@ - -DATA SEQUENCE MALKRIHKEL NDLARDPPAQ CSAGPVGDDM FHWQATIMGP NDSPYQGGVF -DATA SEQUENCE FLTIHFPTDY PFKPPKVAFT TRIYHPNINS NGSICLDILR SQWSPALTIS -DATA SEQUENCE KVLLSICSLL CDPNPDDPLV PEIARIYKTD REKYNRIARE WTQKYAM - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M CA 58.526 - 1 M HA 4.341 - 1 M CB 32.391 - 1 M CG 32.430 - 1 M C 178.784 - 2 A N 124.735 - 2 A HN 8.534 - 2 A CA 56.038 - 2 A HA 4.335 - 2 A CB 19.663 - 2 A C 179.642 - 3 L N 117.133 - 3 L HN 8.362 - 3 L CA 58.034 - 3 L HA 3.784 - 3 L CB 42.419 - 3 L CG 32.796 - 3 L C 178.690 - 4 K N 118.221 - 4 K HN 7.851 - 4 K CA 59.901 - 4 K HA 4.140 - 4 K CB 32.549 - 4 K CG 25.243 - 4 K C 179.697 - 5 R N 120.846 - 5 R HN 7.790 - 5 R CA 57.707 - 5 R HA 4.377 - 5 R CB 28.809 - 5 R C 177.539 - 6 I N 122.602 - 6 I HN 8.886 - 6 I CA 66.899 - 6 I HA 3.274 - 6 I CB 38.345 - 6 I C 178.219 - 7 H N 117.659 - 7 H HN 8.540 - 7 H CA 60.722 - 7 H HA 4.213 - 7 H CB 30.151 - 7 H C 178.396 - 8 K N 121.391 - 8 K HN 7.839 - 8 K CA 59.851 - 8 K HA 4.211 - 8 K CB 32.471 - 8 K CG 25.213 - 8 K C 178.873 - 9 E N 119.355 - 9 E HN 8.684 - 9 E CA 60.605 - 9 E HA 4.266 - 9 E CB 29.427 - 9 E C 180.021 - 10 L N 120.577 - 10 L HN 8.691 - 10 L CA 58.290 - 10 L HA 4.252 - 10 L CB 41.770 - 10 L CG 26.928 - 10 L C 180.310 - 11 N N 118.703 - 11 N HN 8.177 - 11 N CA 56.479 - 11 N HA 4.322 - 11 N CB 38.692 - 11 N C 178.261 - 12 D N 121.582 - 12 D HN 8.732 - 12 D CA 57.660 - 12 D HA 4.496 - 12 D CB 40.409 - 12 D C 178.772 - 13 L N 122.070 - 13 L HN 8.276 - 13 L CA 58.033 - 13 L HA 4.061 - 13 L CB 42.407 - 13 L CG 27.312 - 13 L C 178.130 - 14 A N 118.435 - 14 A HN 7.843 - 14 A CA 53.871 - 14 A HA 4.181 - 14 A CB 18.355 - 14 A C 179.703 - 15 R N 116.153 - 15 R HN 7.548 - 15 R CA 57.690 - 15 R HA 4.239 - 15 R CB 31.210 - 15 R CG 27.514 - 15 R C 176.401 - 16 D N 117.031 - 16 D HN 7.773 - 16 D CA 51.871 - 16 D HA 5.088 - 16 D CB 41.430 - 18 P CA 62.055 - 18 P CB 31.385 - 18 P C 176.403 - 19 A N 125.573 - 19 A HN 8.533 - 19 A CA 53.916 - 19 A HA 4.208 - 19 A CB 18.633 - 19 A C 178.247 - 20 Q N 112.727 - 20 Q HN 8.615 - 20 Q CA 57.571 - 20 Q HA 4.113 - 20 Q CB 28.360 - 20 Q CG 35.262 - 20 Q C 174.960 - 21 C N 114.335 - 21 C HN 7.690 - 21 C CA 57.242 - 21 C HA 5.494 - 21 C CB 31.782 - 21 C C 173.277 - 22 S N 114.583 - 22 S HN 8.598 - 22 S CA 57.371 - 22 S HA 4.674 - 22 S CB 65.632 - 22 S C 172.577 - 23 A N 121.985 - 23 A HN 8.398 - 23 A CA 52.338 - 23 A HA 5.374 - 23 A CB 23.271 - 23 A C 174.782 - 24 G N 104.422 - 24 G HN 8.142 - 24 G CA 45.157 - 24 G HA3 2.591 - 24 G HA2 3.752 - 25 P CA 62.632 - 25 P CB 32.517 - 25 P C 176.597 - 26 V N 122.968 - 26 V HN 8.569 - 26 V CA 62.613 - 26 V HA 3.946 - 26 V CB 31.715 - 26 V C 176.733 - 27 G N 116.150 - 27 G HN 8.762 - 27 G CA 46.500 - 27 G HA3 3.834 - 27 G HA2 3.834 - 27 G C 174.050 - 28 D N 123.289 - 28 D HN 8.573 - 28 D CA 54.222 - 28 D HA 4.592 - 28 D CB 40.942 - 28 D C 175.263 - 29 D N 119.896 - 29 D HN 7.958 - 29 D CA 52.972 - 29 D HA 4.909 - 29 D CB 41.417 - 29 D C 176.316 - 30 M N 122.319 - 30 M HN 8.688 - 30 M CA 55.711 - 30 M HA 4.401 - 30 M CB 31.529 - 30 M C 175.784 - 31 F N 112.060 - 31 F HN 8.468 - 31 F CA 59.546 - 31 F HA 4.417 - 31 F CB 38.442 - 31 F C 175.322 - 32 H N 121.291 - 32 H HN 7.927 - 32 H CA 54.297 - 32 H HA 5.574 - 32 H CB 31.772 - 32 H C 172.482 - 33 W N 124.315 - 33 W HN 9.775 - 33 W CA 54.267 - 33 W HA 5.629 - 33 W CB 33.662 - 33 W C 175.864 - 34 Q N 119.160 - 34 Q HN 8.789 - 34 Q CA 53.975 - 34 Q HA 5.259 - 34 Q CB 32.409 - 34 Q CG 34.172 - 34 Q C 174.281 - 35 A N 124.568 - 35 A HN 8.839 - 35 A CA 50.511 - 35 A HA 5.539 - 35 A CB 24.067 - 35 A C 175.531 - 36 T N 113.378 - 36 T HN 8.907 - 36 T CA 60.378 - 36 T HA 5.119 - 36 T CB 71.536 - 36 T C 173.872 - 37 I N 122.176 - 37 I HN 9.153 - 37 I CA 60.100 - 37 I HA 4.734 - 37 I CB 42.469 - 37 I C 175.560 - 38 M N 125.163 - 38 M HN 8.328 - 38 M CA 54.191 - 38 M HA 5.098 - 38 M CB 32.865 - 38 M CG 32.424 - 38 M C 176.977 - 39 G N 110.402 - 39 G HN 9.239 - 39 G CA 44.312 - 39 G HA3 3.914 - 39 G HA2 4.055 - 40 P CA 63.452 - 40 P CB 32.786 - 40 P C 177.894 - 41 N N 122.849 - 41 N HN 8.998 - 41 N CA 55.208 - 41 N HA 4.460 - 41 N CB 38.565 - 41 N C 175.435 - 42 D N 116.866 - 42 D HN 8.889 - 42 D CA 55.085 - 42 D HA 4.599 - 42 D CB 39.034 - 42 D C 174.069 - 43 S N 114.625 - 43 S HN 7.913 - 43 S CA 57.088 - 43 S HA 5.247 - 43 S CB 66.193 - 44 P CA 63.846 - 44 P CB 32.235 - 44 P C 174.726 - 45 Y N 116.975 - 45 Y HN 7.385 - 45 Y CA 55.772 - 45 Y HA 5.383 - 45 Y CB 38.388 - 45 Y C 175.424 - 46 Q N 121.631 - 46 Q HN 7.303 - 46 Q CA 58.022 - 46 Q HA 3.770 - 46 Q CB 28.903 - 46 Q CG 33.425 - 46 Q C 176.313 - 47 G N 116.586 - 47 G HN 9.255 - 47 G CA 45.225 - 47 G HA3 3.700 - 47 G HA2 4.391 - 47 G C 174.114 - 48 G N 106.839 - 48 G HN 8.516 - 48 G CA 44.924 - 48 G HA3 3.346 - 48 G HA2 4.315 - 48 G C 172.858 - 49 V N 125.146 - 49 V HN 8.844 - 49 V CA 62.613 - 49 V HA 4.376 - 49 V CB 33.316 - 49 V C 173.281 - 50 F N 123.911 - 50 F HN 8.760 - 50 F CA 56.475 - 50 F HA 4.743 - 50 F CB 41.504 - 50 F C 174.128 - 51 F N 121.143 - 51 F HN 9.299 - 51 F CA 57.067 - 51 F HA 5.348 - 51 F CB 40.728 - 51 F C 175.993 - 52 L N 120.637 - 52 L HN 9.165 - 52 L CA 54.653 - 52 L HA 5.381 - 52 L CB 45.998 - 52 L CG 26.598 - 52 L C 176.858 - 53 T N 114.692 - 53 T HN 9.273 - 53 T CA 60.499 - 53 T HA 4.972 - 53 T CB 71.405 - 53 T C 173.204 - 54 I N 123.186 - 54 I HN 8.394 - 54 I CA 60.044 - 54 I HA 4.672 - 54 I CB 41.750 - 54 I C 173.909 - 55 H N 126.073 - 55 H HN 9.034 - 55 H CA 53.936 - 55 H HA 5.489 - 55 H CB 32.600 - 55 H C 175.585 - 56 F N 126.988 - 56 F HN 9.234 - 56 F CA 56.383 - 56 F HA 4.302 - 56 F CB 40.246 - 57 P CA 62.075 - 57 P CB 32.106 - 57 P C 176.933 - 58 T N 110.427 - 58 T HN 8.493 - 58 T CA 64.830 - 58 T HA 3.984 - 58 T CB 68.717 - 58 T C 173.643 - 59 D N 113.431 - 59 D HN 8.213 - 59 D CA 52.146 - 59 D HA 4.976 - 59 D CB 39.038 - 59 D C 176.306 - 60 Y N 123.426 - 60 Y HN 7.645 - 60 Y CA 58.264 - 60 Y HA 4.638 - 60 Y CB 39.942 - 61 P CA 63.650 - 61 P CB 32.865 - 61 P C 174.988 - 62 F N 124.730 - 62 F HN 9.089 - 62 F CA 60.845 - 62 F HA 4.400 - 62 F CB 38.083 - 62 F C 175.454 - 63 K N 118.623 - 63 K HN 7.088 - 63 K CA 52.167 - 63 K HA 4.473 - 63 K CB 34.912 - 63 K CG 25.625 - 65 P CA 61.481 - 65 P CB 30.966 - 65 P C 174.995 - 66 K N 120.720 - 66 K HN 8.306 - 66 K CA 55.178 - 66 K HA 4.497 - 66 K CB 33.120 - 66 K CG 24.770 - 66 K C 175.869 - 67 V N 127.571 - 67 V HN 8.753 - 67 V CA 60.749 - 67 V HA 4.887 - 67 V CB 33.960 - 67 V C 173.336 - 68 A N 127.314 - 68 A HN 8.531 - 68 A CA 50.890 - 68 A HA 5.015 - 68 A CB 22.377 - 68 A C 176.999 - 69 F N 122.404 - 69 F HN 9.816 - 69 F CA 59.261 - 69 F HA 4.805 - 69 F CB 40.274 - 69 F C 177.287 - 70 T N 116.512 - 70 T HN 9.564 - 70 T CA 63.266 - 70 T HA 4.498 - 70 T CB 68.578 - 70 T C 175.435 - 71 T N 121.712 - 71 T HN 7.577 - 71 T CA 63.701 - 71 T HA 4.509 - 71 T CB 71.405 - 71 T C 173.817 - 72 R N 127.887 - 72 R HN 8.616 - 72 R CA 57.273 - 72 R HA 4.192 - 72 R CB 30.574 - 72 R CG 26.933 - 72 R C 175.062 - 73 I N 120.301 - 73 I HN 8.389 - 73 I CA 60.475 - 73 I HA 4.802 - 73 I CB 41.144 - 73 I C 171.051 - 74 Y N 131.846 - 74 Y HN 8.716 - 74 Y CA 57.972 - 74 Y HA 3.948 - 74 Y CB 38.072 - 74 Y C 173.305 - 75 H N 129.284 - 75 H HN 8.496 - 75 H CA 55.779 - 75 H HA 4.899 - 75 H CB 35.661 - 76 P CA 64.740 - 76 P CB 32.374 - 76 P C 177.276 - 77 N N 118.381 - 77 N HN 11.534 - 77 N CA 54.144 - 77 N HA 4.201 - 77 N CB 41.592 - 77 N C 170.981 - 78 I N 120.316 - 78 I HN 7.237 - 78 I CA 60.235 - 78 I HA 5.267 - 78 I CB 42.201 - 78 I C 174.521 - 79 N N 121.595 - 79 N HN 7.994 - 79 N CA 50.666 - 79 N HA 4.958 - 79 N CB 40.115 - 80 S CA 60.854 - 80 S CB 63.157 - 80 S C 175.264 - 81 N N 118.142 - 81 N HN 7.623 - 81 N CA 53.248 - 81 N HA 4.979 - 81 N CB 39.050 - 81 N C 175.466 - 82 G N 109.873 - 82 G HN 8.455 - 82 G CA 46.118 - 82 G HA3 3.809 - 82 G HA2 4.990 - 82 G C 174.630 - 83 S N 115.331 - 83 S HN 7.788 - 83 S CA 59.200 - 83 S HA 4.591 - 83 S CB 63.505 - 83 S C 172.101 - 84 I N 119.766 - 84 I HN 8.524 - 84 I CA 59.671 - 84 I HA 4.634 - 84 I CB 41.909 - 84 I C 175.835 - 85 C N 127.656 - 85 C HN 8.673 - 85 C CA 57.643 - 85 C HA 4.562 - 85 C CB 26.270 - 85 C C 171.961 - 86 L N 126.857 - 86 L HN 7.316 - 86 L CA 53.960 - 86 L HA 4.719 - 86 L CB 46.122 - 86 L CG 27.486 - 86 L C 176.942 - 87 D N 129.419 - 87 D HN 9.346 - 87 D CA 58.704 - 87 D HA 4.457 - 87 D CB 39.412 - 87 D C 180.305 - 88 I N 116.165 - 88 I HN 8.460 - 88 I CA 64.908 - 88 I HA 3.848 - 88 I CB 37.954 - 88 I C 173.383 - 89 L N 113.499 - 89 L HN 7.189 - 89 L CA 54.172 - 89 L HA 4.708 - 89 L CB 41.892 - 89 L CG 27.160 - 89 L C 176.822 - 90 R N 121.291 - 90 R HN 7.931 - 90 R CA 56.401 - 90 R HA 4.647 - 90 R CB 31.474 - 90 R C 176.501 - 91 S N 117.368 - 91 S HN 8.286 - 91 S CA 61.106 - 91 S HA 4.519 - 91 S CB 63.688 - 91 S C 175.351 - 92 Q N 117.635 - 92 Q HN 7.861 - 92 Q CA 54.537 - 92 Q HA 4.638 - 92 Q CB 28.452 - 92 Q CG 33.735 - 92 Q C 174.633 - 94 S N 120.863 - 94 S HN 5.585 - 94 S CA 54.632 - 94 S HA 4.541 - 94 S CB 65.223 - 95 P CA 63.699 - 95 P CB 31.600 - 95 P C 175.434 - 96 A N 118.482 - 96 A HN 7.287 - 96 A CA 52.682 - 96 A HA 4.128 - 96 A CB 18.832 - 96 A C 178.967 - 97 L N 119.485 - 97 L HN 7.357 - 97 L CA 54.797 - 97 L HA 4.044 - 97 L CB 42.451 - 97 L CG 27.202 - 97 L C 173.096 - 98 T N 101.757 - 98 T HN 6.135 - 98 T CA 58.124 - 98 T HA 5.168 - 98 T CB 73.138 - 98 T C 176.420 - 99 I N 122.540 - 99 I HN 10.407 - 99 I CA 61.049 - 99 I HA 4.124 - 99 I CB 36.258 - 99 I C 177.984 - 100 S N 116.871 - 100 S HN 8.498 - 100 S CA 62.591 - 100 S HA 3.972 - 100 S C 175.665 - 101 K N 119.586 - 101 K HN 7.550 - 101 K CA 58.952 - 101 K HA 4.140 - 101 K CB 32.294 - 101 K CG 25.627 - 101 K C 180.233 - 102 V N 121.887 - 102 V HN 8.431 - 102 V CA 66.975 - 102 V HA 3.587 - 102 V CB 31.589 - 102 V C 177.516 - 103 L N 119.068 - 103 L HN 8.700 - 103 L CA 58.621 - 103 L HA 3.928 - 103 L CB 40.909 - 103 L C 179.339 - 104 L N 119.579 - 104 L HN 8.392 - 104 L CA 58.607 - 104 L HA 4.123 - 104 L CB 41.756 - 104 L CG 27.174 - 104 L C 180.401 - 105 S N 117.426 - 105 S HN 8.278 - 105 S CA 62.613 - 105 S HA 4.369 - 105 S CB 63.810 - 105 S C 177.296 - 106 I N 124.422 - 106 I HN 8.366 - 106 I CA 66.146 - 106 I HA 3.582 - 106 I CB 37.570 - 106 I C 177.197 - 107 C N 118.725 - 107 C HN 8.277 - 107 C CA 65.467 - 107 C HA 3.928 - 107 C CB 26.270 - 107 C C 177.359 - 108 S N 114.210 - 108 S HN 8.163 - 108 S CA 62.060 - 108 S HA 4.313 - 108 S CB 62.704 - 108 S C 176.221 - 109 L N 124.003 - 109 L HN 7.857 - 109 L CA 56.649 - 109 L HA 4.194 - 109 L CB 42.542 - 109 L CG 26.787 - 109 L C 179.969 - 110 L N 118.843 - 110 L HN 7.983 - 110 L CA 58.827 - 110 L HA 3.944 - 110 L CB 41.149 - 110 L C 177.445 - 111 C N 113.676 - 111 C HN 7.256 - 111 C CA 61.681 - 111 C HA 4.409 - 111 C CB 27.936 - 111 C C 178.788 - 112 D N 118.882 - 112 D HN 8.186 - 112 D HA 5.170 - 112 D CB 38.494 - 113 P CA 62.460 - 113 P CB 32.589 - 113 P C 173.937 - 114 N N 114.985 - 114 N HN 8.639 - 114 N CA 49.249 - 114 N HA 5.394 - 114 N CB 38.928 - 115 P CA 63.760 - 115 P CB 32.232 - 115 P C 174.365 - 116 D N 118.044 - 116 D HN 7.750 - 116 D CA 55.469 - 116 D HA 4.631 - 116 D CB 40.608 - 116 D C 175.336 - 117 D N 118.470 - 117 D HN 6.722 - 117 D CA 51.529 - 117 D HA 4.955 - 117 D CB 41.123 - 118 P CA 62.605 - 118 P CB 33.172 - 118 P C 177.160 - 119 L N 117.930 - 119 L HN 8.668 - 119 L CA 55.414 - 119 L HA 4.736 - 119 L CB 44.266 - 119 L CG 27.063 - 119 L C 177.250 - 120 V N 118.017 - 120 V HN 7.473 - 120 V CA 59.036 - 120 V HA 4.723 - 120 V CB 31.889 - 121 P CA 65.420 - 121 P CB 32.621 - 121 P C 178.646 - 122 E N 118.142 - 122 E HN 9.576 - 122 E CA 59.785 - 122 E HA 4.215 - 122 E CB 29.368 - 122 E CG 36.485 - 122 E C 178.500 - 123 I N 117.250 - 123 I HN 6.863 - 123 I CA 65.188 - 123 I HA 3.737 - 123 I CB 38.681 - 123 I C 178.055 - 124 A N 121.599 - 124 A HN 7.590 - 124 A CA 55.693 - 124 A HA 3.721 - 124 A CB 18.711 - 124 A C 177.928 - 125 R N 116.475 - 125 R HN 8.097 - 125 R CA 59.804 - 125 R HA 4.090 - 125 R CB 30.141 - 125 R CG 27.486 - 125 R C 179.037 - 126 I N 121.979 - 126 I HN 8.324 - 126 I CA 65.341 - 126 I HA 3.542 - 126 I CB 38.057 - 126 I C 176.736 - 127 Y N 119.263 - 127 Y HN 8.622 - 127 Y CA 60.506 - 127 Y HA 3.378 - 127 Y CB 38.405 - 127 Y C 176.683 - 128 K N 112.722 - 128 K HN 7.889 - 128 K CA 59.232 - 128 K HA 4.008 - 128 K CB 33.779 - 128 K CG 25.906 - 128 K C 178.514 - 129 T N 108.645 - 129 T HN 7.902 - 129 T CA 63.118 - 129 T HA 4.442 - 129 T CB 71.509 - 129 T C 174.878 - 130 D N 125.680 - 130 D HN 9.040 - 130 D CA 52.963 - 130 D HA 4.776 - 130 D CB 40.530 - 130 D C 174.162 - 131 R N 125.113 - 131 R HN 8.640 - 131 R CA 57.485 - 131 R HA 4.766 - 131 R CB 28.736 - 131 R CG 25.590 - 131 R C 178.081 - 132 E N 116.307 - 132 E HN 8.435 - 132 E CA 59.417 - 132 E HA 4.182 - 132 E CB 29.068 - 132 E CG 36.428 - 132 E C 179.231 - 133 K N 122.965 - 133 K HN 7.580 - 133 K CA 59.763 - 133 K HA 3.963 - 133 K CB 32.444 - 133 K C 177.490 - 134 Y N 118.562 - 134 Y HN 8.169 - 134 Y CA 62.180 - 134 Y HA 4.500 - 134 Y CB 38.384 - 134 Y C 175.725 - 135 N N 117.152 - 135 N HN 8.771 - 135 N CA 55.841 - 135 N HA 4.086 - 135 N CB 37.801 - 135 N C 177.580 - 136 R N 120.288 - 136 R HN 7.961 - 136 R CA 59.972 - 136 R HA 3.989 - 136 R CB 30.253 - 136 R CG 28.810 - 136 R C 179.893 - 137 I N 122.468 - 137 I HN 7.701 - 137 I CA 65.362 - 137 I HA 3.725 - 137 I CB 38.013 - 137 I C 177.653 - 138 A N 121.220 - 138 A HN 8.581 - 138 A CA 55.801 - 138 A HA 3.954 - 138 A CB 17.449 - 139 R N 120.874 - 139 R HN 8.318 - 139 R CA 60.128 - 139 R HA 3.989 - 139 R CB 30.452 - 139 R C 178.778 - 140 E N 123.415 - 140 E HN 8.426 - 140 E CA 59.951 - 140 E HA 4.137 - 140 E CB 29.379 - 140 E CG 36.595 - 140 E C 180.440 - 141 W N 120.006 - 141 W HN 9.628 - 141 W CA 61.681 - 141 W HA 4.437 - 141 W CB 29.065 - 141 W C 180.976 - 142 T N 124.843 - 142 T HN 8.598 - 142 T CA 68.683 - 142 T HA 4.377 - 142 T C 175.865 - 143 Q N 119.634 - 143 Q HN 8.156 - 143 Q CA 58.519 - 143 Q HA 4.226 - 143 Q CB 28.480 - 143 Q CG 34.009 - 143 Q C 177.556 - 144 K N 115.885 - 144 K HN 7.973 - 144 K CA 58.862 - 144 K HA 3.933 - 144 K CB 33.456 - 144 K CG 25.006 - 144 K C 178.535 - 145 Y N 112.607 - 145 Y HN 8.073 - 145 Y CA 58.021 - 145 Y HA 5.082 - 145 Y CB 40.575 - 145 Y C 176.311 - 146 A N 123.004 - 146 A HN 8.263 - 146 A CA 51.454 - 146 A HA 4.953 - 146 A CB 21.639 - 146 A C 175.200 - 147 M N 122.624 - 147 M HN 7.255 - 147 M CA 57.042 - 147 M HA 4.581 - 147 M CB 35.558 - 147 M CG 33.439 - -S2 -1 0.850218617604 M -2 0.856993760338 A -3 0.859484573266 L -4 0.871381835348 K -5 0.885280109432 R -6 0.90971097246 I -7 0.918595383034 H -8 0.909915356648 K -9 0.900863724107 E -10 0.894781426445 L -11 0.892728238863 N -12 0.880353834797 D -13 0.83857626419 L -14 0.801881814876 A -15 0.757123165766 R -16 0.734852695036 D -18 0.691211387088 P -19 0.723712773866 A -20 0.7946480934 Q -21 0.85629372999 C -22 0.877323699192 S -23 0.887593585395 A -24 0.863557200823 G -25 0.783124199331 P -26 0.709301415277 V -27 0.675191041099 G -28 0.662802168537 D -29 0.668866501654 D -30 0.692548743493 M -31 0.769937324462 F -32 0.85517278165 H -33 0.906932197842 W -34 0.918326961701 Q -35 0.915615806008 A -36 0.890109449379 T -37 0.844827094737 I -38 0.780461469646 M -39 0.735177163085 G -40 0.724269306421 P -41 0.751635999882 N -42 0.793047849722 D -43 0.833447696478 S -44 0.857930839912 P -45 0.862856473843 Y -46 0.835145335061 Q -47 0.816650319314 G -48 0.805732023777 G -49 0.821336942918 V -50 0.835682781071 F -51 0.85961813237 F -52 0.87693067998 L -53 0.887596573757 T -54 0.882382798782 I -55 0.869214139658 H -56 0.847664096587 F -57 0.8337010301 P -58 0.824872669863 T -59 0.811091042728 D -60 0.79952259321 Y -61 0.796572504969 P -62 0.813590660292 F -63 0.828933369812 K -65 0.829780523635 P -66 0.837622751873 K -67 0.863957314867 V -68 0.84570850462 A -69 0.821190697411 F -70 0.78397702385 T -71 0.796275457307 T -72 0.817177642171 R -73 0.861869366559 I -74 0.865091159261 Y -75 0.876015789231 H -76 0.8806569393 P -77 0.896069187557 N -78 0.887162609959 I -79 0.842313696364 N -80 0.798703823096 S -81 0.763159640589 N -82 0.769595617417 G -83 0.779653036391 S -84 0.803383482842 I -85 0.834704649445 C -86 0.873810650508 L -87 0.9100997477 D -88 0.891867385958 I -89 0.845872584979 L -90 0.792796144581 R -91 0.786936058264 S -92 0.809028405067 Q -94 0.832629736151 S -95 0.823532927794 P -96 0.843464587833 A -97 0.875254615396 L -98 0.904493481045 T -99 0.895032582254 I -100 0.892530846479 S -101 0.890480293915 K -102 0.898514703465 V -103 0.895720146673 L -104 0.891329477165 L -105 0.89759069614 S -106 0.907142081147 I -107 0.911548951727 C -108 0.886478798692 S -109 0.873283890719 L -110 0.871430655035 L -111 0.888324938353 C -112 0.889754579946 D -113 0.878658123814 P -114 0.863430431584 N -115 0.82940429647 P -116 0.795744938392 D -117 0.759692069524 D -118 0.76167731236 P -119 0.780263439034 L -120 0.822575753213 V -121 0.856226209319 P -122 0.883901834969 E -123 0.895969622894 I -124 0.895464294946 A -125 0.89407649481 R -126 0.894516747513 I -127 0.888639002719 Y -128 0.849628714629 K -129 0.792917914362 T -130 0.782053886396 D -131 0.807311185538 R -132 0.854866603757 E -133 0.866341087371 K -134 0.869444795051 Y -135 0.880577017918 N -136 0.891050201946 R -137 0.895314662888 I -138 0.896659518507 A -139 0.902282961452 R -140 0.913995266433 E -141 0.917181119064 W -142 0.909436905767 T -143 0.883512791123 Q -144 0.855083596258 K -145 0.837354269576 Y -146 0.828621032513 A -147 0.82996345025 M - -pH -7.00 diff --git a/train_model/shifts/6279.tab b/train_model/shifts/6279.tab deleted file mode 100644 index c7e8a49..0000000 --- a/train_model/shifts/6279.tab +++ /dev/null @@ -1,852 +0,0 @@ -REMARK 86 S N 116.362 69.457 37.396 -REMARK 86 S HN 7.842 69.457 37.396 -REMARK 86 S CA 55.114 69.457 37.396 -REMARK 86 S HA 4.778 69.457 37.396 -REMARK 86 S CB 63.787 69.457 37.396 -REMARK 87 P CA 63.451 74.837 37.396 -REMARK 87 P CB 31.310 74.837 37.396 -REMARK 87 P CG 26.647 74.837 37.396 -REMARK 87 P C 175.005 74.837 37.396 -REMARK 90 P CA 62.206 61.017 37.396 -REMARK 90 P CB 33.821 61.017 37.396 -REMARK 90 P CG 25.448 61.017 37.396 -REMARK 90 P C 177.246 61.017 37.396 -REMARK 120 S N 117.549 63.720 37.396 -REMARK 120 S HN 7.442 63.720 37.396 -REMARK 120 S CA 55.601 63.720 37.396 -REMARK 120 S HA 4.560 63.720 37.396 -REMARK 120 S CB 63.422 63.720 37.396 -REMARK 120 S C 171.763 63.720 37.396 - -DATA SEQUENCE MQNERYEKFL RQHYDAKPKG RDDRYcESMM KERKLTSPcK DVNTFIHGTK -DATA SEQUENCE KNIRAIcGKK GSPYGENFRI SNSPFQITTc THSRGSPWPP cGYRAFKDFR -DATA SEQUENCE YIVIAcEDGW PVHFDESFIS P - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 Q CA 55.980 - 2 Q CB 29.574 - 2 Q CG 33.772 - 2 Q C 176.958 - 3 N N 121.112 - 3 N HN 8.333 - 3 N CA 52.967 - 3 N HA 4.551 - 3 N CB 38.239 - 3 N C 175.666 - 4 E N 124.377 - 4 E HN 8.755 - 4 E CA 59.874 - 4 E HA 4.025 - 4 E CB 29.303 - 4 E CG 35.599 - 4 E C 179.039 - 5 R N 119.034 - 5 R HN 8.263 - 5 R CA 59.373 - 5 R HA 4.126 - 5 R CB 30.108 - 5 R CG 27.337 - 5 R C 179.759 - 6 Y N 123.190 - 6 Y HN 7.898 - 6 Y CA 58.480 - 6 Y HA 4.289 - 6 Y CB 38.058 - 6 Y C 177.287 - 7 E N 118.143 - 7 E HN 8.080 - 7 E CA 59.450 - 7 E HA 3.717 - 7 E CB 28.175 - 7 E CG 36.038 - 7 E C 180.164 - 8 K N 120.518 - 8 K HN 8.025 - 8 K CA 59.890 - 8 K HA 4.234 - 8 K CB 32.111 - 8 K CG 25.569 - 8 K C 177.904 - 9 F N 121.854 - 9 F HN 7.862 - 9 F CA 61.358 - 9 F HA 4.322 - 9 F CB 38.332 - 9 F C 174.436 - 10 L N 118.747 - 10 L HN 8.423 - 10 L CA 56.580 - 10 L HA 4.614 - 10 L CB 41.474 - 10 L CG 26.028 - 10 L C 180.637 - 11 R N 120.221 - 11 R HN 8.115 - 11 R CA 59.337 - 11 R HA 4.078 - 11 R CB 30.189 - 11 R CG 28.000 - 11 R C 178.708 - 12 Q N 112.354 - 12 Q HN 7.914 - 12 Q CA 57.890 - 12 Q HA 3.840 - 12 Q CB 29.238 - 12 Q CG 35.437 - 12 Q C 175.660 - 13 H N 106.120 - 13 H HN 7.976 - 13 H CA 54.733 - 13 H HA 4.872 - 13 H CB 29.413 - 13 H C 174.566 - 14 Y N 121.112 - 14 Y HN 8.399 - 14 Y CA 57.233 - 14 Y HA 5.465 - 14 Y CB 42.060 - 14 Y C 174.585 - 15 D N 126.456 - 15 D HN 7.955 - 15 D CA 53.964 - 15 D HA 4.373 - 15 D CB 41.875 - 15 D C 174.740 - 16 A N 128.237 - 16 A HN 7.988 - 16 A CA 55.625 - 16 A HA 4.101 - 16 A CB 19.938 - 16 A C 178.471 - 17 K N 116.362 - 17 K HN 8.037 - 17 K CA 52.773 - 17 K HA 4.627 - 17 K CB 32.770 - 17 K CG 21.758 - 17 K C 172.500 - 18 P CA 62.745 - 18 P HA 4.190 - 18 P CB 32.749 - 18 P CG 25.795 - 18 P C 177.533 - 19 K N 121.409 - 19 K HN 7.901 - 19 K CA 55.509 - 19 K HA 4.226 - 19 K CB 32.320 - 19 K CG 24.837 - 19 K C 176.800 - 20 G N 111.018 - 20 G HN 7.945 - 20 G CA 45.614 - 20 G HA2 3.794 - 20 G HA3 3.794 - 20 G C 172.940 - 21 R N 113.393 - 21 R HN 7.321 - 21 R CA 55.562 - 21 R HA 3.360 - 21 R CB 28.733 - 21 R CG 25.817 - 21 R C 172.561 - 22 D N 116.510 - 22 D HN 7.602 - 22 D CA 51.512 - 22 D HA 4.694 - 22 D CB 42.166 - 22 D C 176.589 - 23 D N 121.409 - 23 D HN 8.119 - 23 D CA 58.742 - 23 D HA 4.059 - 23 D CB 39.181 - 23 D C 178.173 - 24 R N 117.846 - 24 R HN 7.624 - 24 R CA 58.899 - 24 R HA 4.011 - 24 R CB 29.220 - 24 R CG 26.767 - 25 Y CA 61.289 - 25 Y HA 3.929 - 25 Y CB 36.586 - 25 Y C 177.075 - 26 c N 116.362 - 26 c HN 8.030 - 26 c CA 60.371 - 26 c HA 3.983 - 26 c CB 39.032 - 26 c C 176.382 - 27 E N 119.034 - 27 E HN 8.435 - 27 E CA 60.049 - 27 E HA 4.623 - 27 E CB 29.110 - 27 E CG 36.735 - 27 E C 179.418 - 28 S N 113.393 - 28 S HN 8.035 - 28 S CA 61.229 - 28 S HA 4.155 - 28 S CB 62.681 - 28 S C 177.222 - 29 M N 121.706 - 29 M HN 8.574 - 29 M CA 55.562 - 29 M HA 4.150 - 29 M CB 30.129 - 29 M CG 31.438 - 29 M C 179.011 - 30 M N 116.065 - 30 M HN 8.293 - 30 M CA 56.569 - 30 M HA 4.212 - 30 M CB 29.003 - 30 M CG 30.722 - 30 M C 178.620 - 31 K N 117.252 - 31 K HN 6.903 - 31 K CA 59.057 - 31 K HA 4.155 - 31 K CB 32.337 - 31 K CG 25.101 - 31 K C 180.689 - 32 E N 122.893 - 32 E HN 8.513 - 32 E CA 59.540 - 32 E HA 3.977 - 32 E CB 29.641 - 32 E CG 36.735 - 32 E C 178.626 - 33 R N 113.393 - 33 R HN 8.084 - 33 R CA 52.890 - 33 R HA 4.269 - 33 R CB 27.428 - 33 R CG 26.757 - 33 R C 174.190 - 34 K N 113.393 - 34 K HN 7.679 - 34 K CA 56.623 - 34 K HA 4.115 - 34 K CB 27.539 - 34 K CG 25.052 - 34 K C 177.217 - 35 L N 119.034 - 35 L HN 8.308 - 35 L CA 53.470 - 35 L HA 4.773 - 35 L CB 41.256 - 35 L CG 26.396 - 35 L C 175.633 - 36 T N 102.409 - 36 T HN 7.180 - 36 T CA 60.620 - 36 T HA 4.578 - 36 T CB 69.472 - 36 T C 173.129 - 37 S N 114.581 - 37 S HN 7.474 - 37 S CA 54.000 - 37 S HA 4.896 - 37 S CB 63.607 - 37 S C 177.140 - 38 P CA 63.199 - 38 P HA 4.357 - 38 P CB 33.539 - 38 P CG 24.117 - 38 P C 175.534 - 39 c N 114.284 - 39 c HN 7.881 - 39 c CA 55.517 - 39 c HA 4.063 - 39 c CB 37.404 - 39 c C 174.978 - 40 K N 128.831 - 40 K HN 7.873 - 40 K CA 56.669 - 40 K HA 4.125 - 40 K CB 32.846 - 40 K CG 25.976 - 40 K C 178.672 - 41 D N 126.752 - 41 D HN 8.656 - 41 D CA 58.234 - 41 D HA 4.459 - 41 D CB 40.232 - 41 D C 175.975 - 42 V N 116.659 - 42 V HN 7.689 - 42 V CA 60.510 - 42 V HA 5.011 - 42 V CB 34.497 - 42 V C 174.314 - 43 N N 122.893 - 43 N HN 8.555 - 43 N CA 54.081 - 43 N HA 4.865 - 43 N CB 44.674 - 43 N C 174.533 - 44 T N 128.985 - 44 T HN 10.358 - 44 T CA 62.831 - 44 T HA 4.727 - 44 T CB 67.522 - 44 T C 173.586 - 45 F N 125.862 - 45 F HN 9.160 - 45 F CA 57.570 - 45 F HA 4.274 - 45 F CB 41.701 - 45 F C 172.655 - 46 I N 122.002 - 46 I HN 8.790 - 46 I CA 60.277 - 46 I HA 4.005 - 46 I CB 40.305 - 46 I C 174.716 - 47 H N 125.268 - 47 H HN 8.276 - 47 H CA 51.924 - 47 H HA 5.581 - 47 H CB 28.421 - 47 H C 175.396 - 48 G N 108.346 - 48 G HN 8.029 - 48 G CA 44.135 - 48 G HA2 4.617 - 48 G HA3 4.304 - 48 G C 173.524 - 49 T N 112.503 - 49 T HN 8.589 - 49 T CA 60.701 - 49 T HA 4.807 - 49 T CB 70.163 - 49 T C 176.121 - 50 K N 124.081 - 50 K HN 8.847 - 50 K CA 60.551 - 50 K HA 4.587 - 50 K CB 31.463 - 50 K CG 25.435 - 50 K C 179.902 - 51 K N 119.034 - 51 K HN 8.442 - 51 K CA 60.367 - 51 K HA 3.893 - 51 K CB 31.856 - 51 K CG 24.990 - 51 K C 178.877 - 52 N N 117.549 - 52 N HN 7.558 - 52 N CA 55.016 - 52 N HA 4.610 - 52 N CB 36.922 - 52 N C 177.622 - 53 I N 119.924 - 53 I HN 7.726 - 53 I CA 64.446 - 53 I HA 3.744 - 53 I CB 37.975 - 53 I C 177.904 - 54 R N 117.549 - 54 R HN 7.967 - 54 R CA 59.289 - 54 R HA 3.526 - 54 R CB 28.859 - 54 R CG 29.562 - 54 R C 178.619 - 55 A N 118.143 - 55 A HN 7.549 - 55 A CA 53.832 - 55 A HA 4.109 - 55 A CB 17.834 - 55 A C 179.723 - 56 I N 122.299 - 56 I HN 7.603 - 56 I CA 64.234 - 56 I HA 3.228 - 56 I CB 37.438 - 56 I C 177.356 - 57 c N 113.987 - 57 c HN 7.417 - 57 c CA 53.522 - 57 c HA 4.194 - 57 c CB 37.974 - 57 c C 174.290 - 58 G N 110.128 - 58 G HN 7.323 - 58 G CA 44.635 - 58 G HA2 4.293 - 58 G HA3 3.509 - 58 G C 174.827 - 59 K N 124.336 - 59 K HN 8.659 - 59 K CA 58.106 - 59 K HA 5.358 - 59 K CB 32.396 - 59 K CG 25.248 - 59 K C 177.172 - 60 K N 115.174 - 60 K HN 7.608 - 60 K CA 54.592 - 60 K HA 4.722 - 60 K CB 30.376 - 60 K CG 25.410 - 60 K C 175.144 - 61 G N 109.534 - 61 G HN 7.510 - 61 G CA 44.310 - 61 G HA2 4.203 - 61 G HA3 4.930 - 61 G C 172.321 - 62 S N 112.799 - 62 S HN 8.698 - 62 S CA 56.133 - 62 S HA 5.081 - 62 S CB 64.667 - 62 S C 170.935 - 63 P CA 64.292 - 63 P HA 4.481 - 63 P CB 31.903 - 63 P CG 28.162 - 63 P C 175.452 - 64 Y N 126.159 - 64 Y HN 8.144 - 64 Y CA 57.509 - 64 Y HA 4.482 - 64 Y CB 40.867 - 64 Y C 174.475 - 65 G N 112.503 - 65 G HN 7.809 - 65 G CA 44.777 - 65 G HA2 3.487 - 65 G HA3 3.814 - 65 G C 174.113 - 66 E N 121.112 - 66 E HN 8.424 - 66 E CA 57.538 - 66 E HA 4.097 - 66 E CB 28.847 - 66 E CG 36.070 - 66 E C 177.253 - 67 N N 114.284 - 67 N HN 8.111 - 67 N CA 53.446 - 67 N HA 4.760 - 67 N CB 38.596 - 67 N C 175.111 - 68 F N 117.846 - 68 F HN 7.730 - 68 F CA 55.940 - 68 F HA 5.286 - 68 F CB 41.448 - 68 F C 175.919 - 69 R N 121.409 - 69 R HN 9.420 - 69 R CA 53.889 - 69 R HA 5.036 - 69 R CB 33.791 - 69 R CG 27.227 - 69 R C 173.372 - 70 I N 120.518 - 70 I HN 9.046 - 70 I CA 56.713 - 70 I HA 5.141 - 70 I CB 40.769 - 70 I C 174.660 - 71 S N 121.706 - 71 S HN 8.925 - 71 S CA 59.227 - 71 S HA 4.342 - 71 S CB 65.094 - 71 S C 173.163 - 72 N N 116.956 - 72 N HN 8.104 - 72 N CA 52.866 - 72 N HA 4.678 - 72 N CB 37.574 - 72 N C 175.641 - 73 S N 113.591 - 73 S HN 8.020 - 73 S CA 55.622 - 73 S HA 5.000 - 73 S CB 64.208 - 73 S C 174.154 - 74 P CA 61.328 - 74 P HA 4.290 - 74 P CB 29.110 - 74 P CG 27.377 - 74 P C 177.787 - 75 F N 119.924 - 75 F HN 8.464 - 75 F CA 56.285 - 75 F HA 4.568 - 75 F CB 42.694 - 75 F C 176.072 - 76 Q N 120.221 - 76 Q HN 9.100 - 76 Q CA 57.074 - 76 Q HA 4.938 - 76 Q CB 28.352 - 76 Q CG 32.991 - 76 Q C 174.998 - 77 I N 115.768 - 77 I HN 8.585 - 77 I CA 58.715 - 77 I HA 5.248 - 77 I CB 43.085 - 77 I C 177.227 - 78 T N 122.002 - 78 T HN 9.203 - 78 T CA 63.581 - 78 T HA 4.901 - 78 T CB 69.954 - 78 T C 173.680 - 79 T N 125.862 - 79 T HN 9.250 - 79 T CA 63.269 - 79 T HA 4.765 - 79 T CB 70.119 - 79 T C 173.862 - 80 c N 127.346 - 80 c HN 8.911 - 80 c CA 52.343 - 80 c HA 5.700 - 80 c CB 38.448 - 80 c C 174.245 - 81 T N 119.034 - 81 T HN 9.402 - 81 T CA 61.157 - 81 T HA 5.270 - 81 T CB 70.333 - 81 T C 174.065 - 82 H N 128.534 - 82 H HN 9.566 - 82 H CA 54.007 - 82 H HA 4.484 - 82 H CB 29.298 - 82 H C 173.894 - 83 S N 123.190 - 83 S HN 7.878 - 83 S CA 58.599 - 83 S HA 4.240 - 83 S CB 63.563 - 83 S C 173.711 - 84 R N 120.815 - 84 R HN 7.407 - 84 R CA 56.142 - 84 R HA 3.986 - 84 R CB 30.303 - 84 R CG 27.331 - 84 R C 176.278 - 85 G N 108.940 - 85 G HN 8.127 - 85 G CA 45.257 - 85 G HA2 3.817 - 85 G HA3 3.995 - 85 G C 174.009 - 88 W N 117.549 - 88 W HN 7.253 - 88 W CA 53.820 - 88 W HA 5.088 - 88 W CB 29.262 - 88 W C 173.434 - 91 c N 123.932 - 91 c HN 9.442 - 91 c CA 54.673 - 91 c HA 4.482 - 91 c CB 41.326 - 91 c C 175.252 - 92 G N 112.799 - 92 G HN 8.860 - 92 G CA 46.045 - 92 G HA2 4.158 - 92 G HA3 3.624 - 92 G C 174.983 - 93 Y N 119.034 - 93 Y HN 8.635 - 93 Y CA 60.222 - 93 Y HA 4.738 - 93 Y CB 42.371 - 93 Y C 175.460 - 94 R N 118.737 - 94 R HN 8.754 - 94 R CA 52.948 - 94 R HA 4.771 - 94 R CB 32.376 - 94 R CG 27.092 - 94 R C 175.804 - 95 A N 125.268 - 95 A HN 8.642 - 95 A CA 50.924 - 95 A HA 5.383 - 95 A CB 22.511 - 95 A C 178.107 - 96 F N 122.002 - 96 F HN 9.066 - 96 F CA 57.569 - 96 F HA 4.865 - 96 F CB 41.211 - 96 F C 175.240 - 97 K N 128.534 - 97 K HN 8.589 - 97 K CA 55.054 - 97 K HA 5.071 - 97 K CB 33.469 - 97 K CG 24.245 - 97 K C 174.388 - 98 D N 120.518 - 98 D HN 8.629 - 98 D CA 52.524 - 98 D HA 4.875 - 98 D CB 45.525 - 98 D C 174.131 - 99 F N 123.784 - 99 F HN 9.302 - 99 F CA 54.972 - 99 F HA 5.585 - 99 F CB 39.555 - 99 F C 174.432 - 100 R N 120.221 - 100 R HN 8.363 - 100 R CA 53.957 - 100 R HA 4.635 - 100 R CB 32.870 - 100 R CG 25.332 - 100 R C 175.769 - 101 Y N 120.518 - 101 Y HN 7.627 - 101 Y CA 59.398 - 101 Y HA 4.154 - 101 Y CB 37.137 - 101 Y C 175.057 - 102 I N 111.612 - 102 I HN 8.102 - 102 I CA 59.178 - 102 I HA 4.626 - 102 I CB 41.618 - 102 I C 172.716 - 103 V N 121.706 - 103 V HN 7.787 - 103 V CA 60.566 - 103 V HA 4.772 - 103 V CB 32.936 - 103 V C 175.235 - 104 I N 118.143 - 104 I HN 8.532 - 104 I CA 57.590 - 104 I HA 4.919 - 104 I CB 42.610 - 104 I C 174.145 - 105 A N 119.924 - 105 A HN 8.449 - 105 A CA 50.133 - 105 A HA 4.933 - 105 A CB 21.932 - 105 A C 176.932 - 106 c N 119.627 - 106 c HN 8.949 - 106 c CA 55.570 - 106 c HA 5.477 - 106 c CB 49.007 - 106 c C 173.703 - 107 E N 122.596 - 107 E HN 9.081 - 107 E CA 55.813 - 107 E HA 4.496 - 107 E CB 32.706 - 107 E CG 36.533 - 107 E C 175.947 - 108 D N 127.049 - 108 D HN 9.272 - 108 D CA 55.435 - 108 D HA 4.260 - 108 D CB 44.945 - 108 D C 174.909 - 109 G N 101.221 - 109 G HN 8.426 - 109 G CA 44.614 - 109 G HA2 3.785 - 109 G HA3 3.157 - 109 G C 173.706 - 110 W N 120.221 - 110 W HN 7.845 - 110 W CA 53.191 - 110 W HA 4.619 - 110 W CB 29.352 - 110 W C 174.130 - 111 P CA 62.351 - 111 P HA 4.358 - 111 P CB 31.015 - 111 P CG 27.743 - 111 P C 175.410 - 112 V N 108.346 - 112 V HN 8.444 - 112 V CA 60.703 - 112 V HA 4.666 - 112 V CB 34.976 - 112 V C 176.523 - 113 H N 118.737 - 113 H HN 7.494 - 113 H CA 55.381 - 113 H HA 5.471 - 113 H CB 33.401 - 113 H C 172.731 - 114 F CA 56.615 - 114 F HA 4.925 - 114 F CB 40.725 - 114 F C 173.430 - 115 D N 125.862 - 115 D HN 7.430 - 115 D CA 52.620 - 115 D HA 4.537 - 115 D CB 39.375 - 115 D C 175.243 - 116 E N 126.456 - 116 E HN 8.341 - 116 E CA 56.799 - 116 E HA 4.468 - 116 E CB 28.386 - 116 E CG 34.465 - 116 E C 178.619 - 117 S N 114.878 - 117 S HN 8.174 - 117 S CA 59.791 - 117 S HA 4.242 - 117 S CB 63.133 - 117 S C 174.824 - 118 F N 121.706 - 118 F HN 7.097 - 118 F CA 58.837 - 118 F HA 4.258 - 118 F CB 38.909 - 118 F C 175.126 - 119 I N 118.440 - 119 I HN 7.129 - 119 I CA 59.641 - 119 I HA 3.961 - 119 I CB 38.247 - 119 I C 175.020 - -S2 -2 0.637462132992 Q -3 0.697533270296 N -4 0.831129053392 E -5 0.868020162236 R -6 0.873053628788 Y -7 0.881352432667 E -8 0.873242193293 K -9 0.871395605194 F -10 0.860668225617 L -11 0.853192212518 R -12 0.847297669325 Q -13 0.838257390663 H -14 0.837175707922 Y -15 0.827966984743 D -16 0.815251649897 A -17 0.781722344965 K -18 0.729248851052 P -19 0.739667051213 K -20 0.777339396393 G -21 0.869594762809 R -22 0.892862726761 D -23 0.910377164897 D -24 0.903022915122 R -25 0.906265355699 Y -26 0.902947681261 C -27 0.896777275132 E -28 0.877649456909 S -29 0.867309041076 M -30 0.871121206913 M -31 0.888145998209 K -32 0.889869063559 E -33 0.881373015304 R -34 0.863242603367 K -35 0.867299037994 L -36 0.868142778621 T -37 0.879842724899 S -38 0.861189638816 P -39 0.866147002426 C -40 0.868718617765 K -41 0.885454101706 D -42 0.884564627259 V -43 0.874236472737 N -44 0.868320056325 T -45 0.859802557497 F -46 0.849322716397 I -47 0.83963390178 H -48 0.835689607062 G -49 0.852268898751 T -50 0.871019524058 K -51 0.882930041783 K -52 0.886984696667 N -53 0.887940015043 I -54 0.897397359123 R -55 0.902741959697 A -56 0.905126309973 I -57 0.900345141181 C -58 0.886528972372 G -59 0.878130504658 K -60 0.867742891504 K -61 0.845343874618 G -62 0.808621344959 S -63 0.765125847627 P -64 0.750650486826 Y -65 0.732188021388 G -66 0.75370171468 E -67 0.785949245061 N -68 0.856703669806 F -69 0.895099148753 R -70 0.887999856635 I -71 0.827092347242 S -72 0.787805868667 N -73 0.766498979582 S -74 0.775214042784 P -75 0.800260852644 F -76 0.835933568657 Q -77 0.878450948351 I -78 0.898111733433 T -79 0.908180581808 T -80 0.914620139759 C -81 0.885550691823 T -82 0.843297129616 H -83 0.757786391953 S -84 0.688464944785 R -85 0.612879947757 G -88 0.784131798991 W -91 0.869957079942 C -92 0.856596374315 G -93 0.856115415596 Y -94 0.858463665041 R -95 0.869587919317 A -96 0.850420704388 F -97 0.855901580393 K -98 0.85098731131 D -99 0.865635662191 F -100 0.859139091036 R -101 0.863960757688 Y -102 0.881745379816 I -103 0.896248950846 V -104 0.915297426354 I -105 0.905910015348 A -106 0.898826924234 C -107 0.857340415432 E -108 0.83807954593 D -109 0.805460010181 G -110 0.815907159508 W -111 0.83055369318 P -112 0.867099556161 V -113 0.867115148901 H -114 0.847839155821 F -115 0.801312601082 D -116 0.777044487446 E -117 0.757761383791 S -118 0.749770483982 F -119 0.742635113084 I - -pH -5.00 diff --git a/train_model/shifts/6292.tab b/train_model/shifts/6292.tab deleted file mode 100644 index 220359f..0000000 --- a/train_model/shifts/6292.tab +++ /dev/null @@ -1,754 +0,0 @@ -REMARK 20 D HN 8.780 35.250 19.881 -REMARK 20 D HA 4.280 35.250 19.881 -REMARK 20 D C 175.600 35.250 19.881 -REMARK 20 D CA 56.840 35.250 19.881 -REMARK 20 D CB 41.090 35.250 19.881 -REMARK 20 D N 126.600 35.250 19.881 -REMARK 21 E HN 8.410 40.193 19.881 -REMARK 21 E HA 4.190 40.193 19.881 -REMARK 21 E C 175.600 40.193 19.881 -REMARK 21 E CA 56.620 40.193 19.881 -REMARK 21 E CB 28.440 40.193 19.881 -REMARK 21 E CG 36.620 40.193 19.881 -REMARK 21 E N 118.000 40.193 19.881 -REMARK 22 A HN 8.340 38.127 19.881 -REMARK 22 A HA 4.780 38.127 19.881 -REMARK 22 A C 177.600 38.127 19.881 -REMARK 22 A CA 50.470 38.127 19.881 -REMARK 22 A CB 18.980 38.127 19.881 -REMARK 22 A N 125.100 38.127 19.881 -REMARK 23 P HA 4.410 33.040 19.881 -REMARK 23 P C 177.100 33.040 19.881 -REMARK 23 P CA 64.370 33.040 19.881 -REMARK 23 P CB 32.090 33.040 19.881 -REMARK 23 P CG 27.280 33.040 19.881 -REMARK 92 Q HN 8.540 32.187 19.881 -REMARK 92 Q HA 4.580 32.187 19.881 -REMARK 92 Q C 175.800 32.187 19.881 -REMARK 92 Q CA 55.400 32.187 19.881 -REMARK 92 Q CB 29.570 32.187 19.881 -REMARK 92 Q CG 33.850 32.187 19.881 -REMARK 92 Q N 126.400 32.187 19.881 -REMARK 93 K HN 8.700 44.213 19.881 -REMARK 93 K HA 4.410 44.213 19.881 -REMARK 93 K C 177.600 44.213 19.881 -REMARK 93 K CA 55.760 44.213 19.881 -REMARK 93 K CB 33.850 44.213 19.881 -REMARK 93 K CG 25.050 44.213 19.881 -REMARK 93 K N 125.800 44.213 19.881 -REMARK 94 G HN 8.900 52.687 19.881 -REMARK 94 G HA2 3.850 52.687 19.881 -REMARK 94 G HA3 4.030 52.687 19.881 -REMARK 94 G C 174.200 52.687 19.881 -REMARK 94 G CA 46.500 52.687 19.881 -REMARK 94 G N 111.300 52.687 19.881 -REMARK 95 D HN 8.130 55.550 19.881 -REMARK 95 D HA 4.620 55.550 19.881 -REMARK 95 D C 176.700 55.550 19.881 -REMARK 95 D CA 53.540 55.550 19.881 -REMARK 95 D CB 40.390 55.550 19.881 -REMARK 95 D N 118.800 55.550 19.881 -REMARK 96 G HN 8.070 50.953 19.881 -REMARK 96 G HA2 4.260 50.953 19.881 -REMARK 96 G HA3 3.760 50.953 19.881 -REMARK 96 G C 174.600 50.953 19.881 -REMARK 96 G CA 45.090 50.953 19.881 -REMARK 96 G N 108.800 50.953 19.881 -REMARK 97 G HN 8.310 42.433 19.881 -REMARK 97 G HA2 3.890 42.433 19.881 -REMARK 97 G HA3 4.220 42.433 19.881 -REMARK 97 G C 173.100 42.433 19.881 -REMARK 97 G CA 44.990 42.433 19.881 -REMARK 97 G N 109.200 42.433 19.881 -REMARK 105 T HN 8.130 44.677 19.881 -REMARK 105 T HA 4.493 44.677 19.881 -REMARK 105 T CA 59.350 44.677 19.881 -REMARK 105 T CB 69.220 44.677 19.881 -REMARK 105 T N 116.300 44.677 19.881 - -DATA SEQUENCE SSLILLSASD LAGQWTLQQD EAPAIcHLEL RDSEVAEASG YDLGGDTAcL -DATA SEQUENCE TRWLPSEPRA WRPTPAGIAL LERGGLTLML LGRQGEGDYR VQKGDGGQLV -DATA SEQUENCE LRRATP - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 S HA 4.610 - 2 S C 174.000 - 2 S CA 58.320 - 2 S CB 63.820 - 3 L HN 8.350 - 3 L HA 4.870 - 3 L C 176.700 - 3 L CA 55.200 - 3 L CB 42.460 - 3 L CG 27.270 - 3 L N 124.400 - 4 I HN 8.140 - 4 I HA 3.630 - 4 I CA 61.050 - 4 I CB 38.810 - 4 I N 122.500 - 5 L HN 8.350 - 5 L C 176.400 - 5 L CA 54.510 - 5 L CB 42.820 - 5 L CG 27.140 - 5 L N 128.000 - 6 L HN 8.240 - 6 L C 176.500 - 6 L CA 54.540 - 6 L CB 42.840 - 6 L CG 27.450 - 6 L N 125.500 - 7 S HN 8.850 - 7 S HA 4.460 - 7 S C 175.500 - 7 S CA 57.080 - 7 S CB 65.060 - 7 S N 116.100 - 8 A HN 8.690 - 8 A HA 3.920 - 8 A C 179.800 - 8 A CA 54.870 - 8 A CB 16.930 - 8 A N 125.300 - 9 S HN 8.160 - 9 S HA 4.150 - 9 S C 176.200 - 9 S CA 61.620 - 9 S CB 62.780 - 9 S N 111.100 - 10 D HN 7.780 - 10 D HA 4.520 - 10 D C 177.400 - 10 D CA 56.710 - 10 D CB 41.720 - 10 D N 120.300 - 11 L HN 7.340 - 11 L HA 4.560 - 11 L C 175.200 - 11 L CA 55.130 - 11 L CB 45.030 - 11 L CG 27.490 - 11 L N 118.900 - 12 A HN 7.470 - 12 A HA 4.060 - 12 A C 177.800 - 12 A CA 53.200 - 12 A CB 19.190 - 12 A N 120.900 - 13 G HN 9.010 - 13 G HA2 4.520 - 13 G HA3 3.880 - 13 G C 172.700 - 13 G CA 44.640 - 13 G N 108.600 - 14 Q HN 8.540 - 14 Q HA 4.970 - 14 Q C 176.000 - 14 Q CA 55.910 - 14 Q CB 29.480 - 14 Q CG 33.840 - 14 Q N 121.800 - 15 W HN 9.110 - 15 W HA 5.210 - 15 W C 175.400 - 15 W CA 56.240 - 15 W CB 33.980 - 15 W N 124.100 - 16 T HN 9.830 - 16 T HA 5.220 - 16 T C 172.900 - 16 T CA 59.490 - 16 T CB 71.660 - 16 T N 112.800 - 17 L HN 8.790 - 17 L HA 5.470 - 17 L C 174.300 - 17 L CA 53.900 - 17 L CB 46.490 - 17 L CG 27.640 - 17 L N 123.800 - 18 Q HN 8.410 - 18 Q HA 4.880 - 18 Q C 173.200 - 18 Q CA 54.230 - 18 Q CB 34.040 - 18 Q CG 33.220 - 18 Q N 124.100 - 19 Q HN 9.100 - 19 Q HA 4.830 - 19 Q C 175.000 - 19 Q CA 54.270 - 19 Q CB 29.750 - 19 Q CG 33.620 - 19 Q N 125.600 - 24 A HN 7.550 - 24 A HA 4.310 - 24 A C 176.400 - 24 A CA 53.420 - 24 A CB 18.350 - 24 A N 122.000 - 25 I HN 8.240 - 25 I HA 4.790 - 25 I C 175.200 - 25 I CA 60.460 - 25 I N 121.600 - 26 c HA 5.400 - 26 c C 174.300 - 26 c CA 51.370 - 26 c CB 38.740 - 27 H HN 9.640 - 27 H HA 4.750 - 27 H C 173.400 - 27 H CA 57.000 - 27 H CB 29.520 - 27 H N 125.500 - 28 L HN 9.020 - 28 L HA 4.850 - 28 L C 174.800 - 28 L CA 53.660 - 28 L CB 46.940 - 28 L CG 26.780 - 28 L N 123.800 - 29 E HN 7.750 - 29 E HA 4.830 - 29 E C 174.600 - 29 E CA 54.240 - 29 E CB 31.820 - 29 E CG 36.150 - 29 E N 120.600 - 30 L HN 8.780 - 30 L HA 3.910 - 30 L C 176.400 - 30 L CA 56.510 - 30 L CB 39.680 - 30 L CG 29.640 - 30 L N 130.500 - 31 R HN 8.260 - 31 R HA 4.890 - 31 R C 175.700 - 31 R CA 55.370 - 31 R CB 32.120 - 31 R CG 28.200 - 31 R N 123.200 - 32 D HN 8.560 - 32 D HA 4.670 - 32 D C 175.500 - 32 D CA 52.450 - 32 D CB 39.800 - 32 D N 115.700 - 33 S HN 7.290 - 33 S HA 4.610 - 33 S C 174.700 - 33 S CA 56.700 - 33 S CB 63.740 - 33 S N 112.700 - 34 E HN 8.990 - 34 E HA 3.900 - 34 E C 176.900 - 34 E CA 57.750 - 34 E CB 31.230 - 34 E CG 37.040 - 34 E N 125.100 - 35 V HN 8.510 - 35 V HA 4.110 - 35 V C 176.100 - 35 V CA 60.960 - 35 V CB 32.420 - 35 V N 125.000 - 36 A HN 8.930 - 36 A HA 4.010 - 36 A C 181.500 - 36 A CA 55.660 - 36 A CB 18.390 - 36 A N 131.700 - 37 E HN 9.450 - 37 E HA 3.930 - 37 E C 175.900 - 37 E CA 59.080 - 37 E CB 28.950 - 37 E CG 36.220 - 37 E N 117.800 - 38 A HN 6.780 - 38 A HA 4.000 - 38 A C 175.800 - 38 A CA 50.740 - 38 A CB 19.640 - 38 A N 117.700 - 39 S HN 7.740 - 39 S HA 3.850 - 39 S C 174.800 - 39 S CA 58.140 - 39 S CB 61.710 - 39 S N 112.200 - 40 G HN 6.840 - 40 G HA2 3.870 - 40 G HA3 3.030 - 40 G C 170.900 - 40 G CA 45.170 - 40 G N 104.400 - 41 Y HN 9.150 - 41 Y HA 5.010 - 41 Y C 175.000 - 41 Y CA 57.290 - 41 Y CB 40.760 - 41 Y N 123.700 - 42 D HN 8.520 - 42 D HA 4.390 - 42 D C 174.300 - 42 D CA 56.810 - 42 D CB 42.410 - 42 D N 119.800 - 43 L HN 7.570 - 43 L HA 5.050 - 43 L C 174.400 - 43 L CA 53.180 - 43 L CB 46.320 - 43 L CG 27.030 - 43 L N 126.000 - 44 G HN 9.270 - 44 G HA2 4.830 - 44 G HA3 3.610 - 44 G C 174.200 - 44 G CA 43.670 - 44 G N 112.500 - 45 G HN 8.670 - 45 G HA2 4.250 - 45 G HA3 3.750 - 45 G C 174.900 - 45 G CA 45.280 - 45 G N 108.300 - 46 D HN 8.880 - 46 D HA 4.940 - 46 D C 176.400 - 46 D CA 52.380 - 46 D CB 39.130 - 46 D N 125.200 - 47 T HN 8.200 - 47 T HA 3.750 - 47 T C 178.700 - 47 T CA 65.280 - 47 T CB 67.250 - 47 T N 113.700 - 48 A HN 8.570 - 48 A HA 3.920 - 48 A C 179.800 - 48 A CA 55.190 - 48 A CB 17.960 - 48 A N 125.700 - 49 c HN 7.370 - 49 c HA 4.000 - 49 c C 175.400 - 49 c CA 58.070 - 49 c CB 38.030 - 49 c N 118.900 - 50 L HN 7.480 - 50 L HA 4.190 - 50 L C 179.200 - 50 L CA 57.090 - 50 L CB 41.620 - 50 L CG 28.880 - 50 L N 114.600 - 51 T HN 7.930 - 51 T HA 4.440 - 51 T C 174.200 - 51 T CA 64.250 - 51 T CB 68.280 - 51 T N 110.800 - 52 R HN 7.010 - 52 R HA 3.850 - 52 R C 176.800 - 52 R CA 58.240 - 52 R CB 29.040 - 52 R CG 26.090 - 52 R N 119.800 - 53 W HN 7.320 - 53 W HA 4.910 - 53 W C 174.800 - 53 W CA 58.280 - 53 W CB 31.290 - 53 W N 114.600 - 54 L HN 7.880 - 54 L HA 4.940 - 54 L C 175.500 - 54 L CA 52.160 - 54 L CB 44.980 - 54 L CG 27.910 - 54 L N 119.300 - 55 P HA 4.420 - 55 P C 175.800 - 55 P CA 63.810 - 55 P CB 32.170 - 55 P CG 27.110 - 56 S HN 7.090 - 56 S HA 4.380 - 56 S C 171.100 - 56 S CA 56.140 - 56 S CB 64.810 - 56 S N 110.200 - 57 E HN 8.410 - 57 E HA 4.090 - 57 E C 174.000 - 57 E CA 53.650 - 57 E CG 35.130 - 57 E N 121.100 - 58 P HA 4.320 - 58 P C 174.600 - 58 P CA 62.960 - 58 P CB 32.020 - 58 P CG 27.980 - 59 R HN 8.150 - 59 R HA 4.780 - 59 R C 174.500 - 59 R CA 53.690 - 59 R CB 33.250 - 59 R CG 26.910 - 59 R N 116.300 - 60 A HN 8.260 - 60 A HA 5.370 - 60 A C 174.100 - 60 A CA 51.140 - 60 A CB 23.310 - 60 A N 120.900 - 61 W HN 9.520 - 61 W HA 5.770 - 61 W C 174.000 - 61 W CA 55.760 - 61 W CB 32.180 - 61 W N 118.600 - 62 R HN 9.250 - 62 R HA 4.210 - 62 R CA 55.070 - 62 R CB 32.500 - 62 R CG 26.560 - 62 R N 115.100 - 63 P HA 4.960 - 63 P C 175.800 - 63 P CA 62.240 - 63 P CB 32.130 - 63 P CG 26.690 - 64 T HN 8.620 - 64 T HA 4.920 - 64 T C 175.700 - 64 T CA 59.730 - 64 T CB 68.690 - 64 T N 116.300 - 65 P HA 4.330 - 65 P C 176.700 - 65 P CA 65.690 - 65 P CB 31.350 - 65 P CG 28.440 - 66 A HN 8.090 - 66 A HA 4.530 - 66 A C 177.300 - 66 A CA 51.900 - 66 A CB 20.150 - 66 A N 119.400 - 67 G HN 7.810 - 67 G HA2 4.680 - 67 G HA3 4.340 - 67 G C 172.300 - 67 G CA 47.350 - 67 G N 108.700 - 68 I HN 8.700 - 68 I HA 4.330 - 68 I C 173.000 - 68 I CA 61.470 - 68 I CB 42.780 - 68 I N 123.400 - 69 A HN 9.140 - 69 A HA 5.360 - 69 A C 176.800 - 69 A CA 50.040 - 69 A CB 21.770 - 69 A N 129.100 - 70 L HN 8.950 - 70 L HA 4.960 - 70 L C 176.400 - 70 L CA 53.880 - 70 L CB 42.750 - 70 L N 119.900 - 71 L HN 8.940 - 71 L HA 5.240 - 71 L C 177.700 - 71 L CA 54.120 - 71 L CB 45.960 - 71 L CG 27.110 - 71 L N 122.800 - 72 E HN 8.560 - 72 E HA 4.460 - 72 E C 177.100 - 72 E CA 55.660 - 72 E CB 31.520 - 72 E CG 36.480 - 72 E N 119.800 - 73 R HN 8.780 - 73 R HA 3.610 - 73 R C 175.100 - 73 R CA 59.290 - 73 R CB 30.100 - 73 R CG 26.830 - 73 R N 120.400 - 74 G HN 7.870 - 74 G HA2 4.160 - 74 G HA3 3.640 - 74 G C 176.300 - 74 G CA 45.100 - 74 G N 102.000 - 75 G HN 8.000 - 75 G HA2 4.260 - 75 G HA3 3.500 - 75 G C 174.200 - 75 G CA 45.440 - 75 G N 105.500 - 76 L HN 8.250 - 76 L HA 4.200 - 76 L C 177.200 - 76 L CA 55.880 - 76 L CB 41.950 - 76 L CG 26.980 - 76 L N 122.600 - 77 T HN 8.720 - 77 T HA 4.040 - 77 T C 174.700 - 77 T CA 64.690 - 77 T CB 68.920 - 77 T N 120.300 - 78 L HN 9.380 - 78 L HA 4.380 - 78 L C 176.600 - 78 L CA 55.330 - 78 L CB 45.020 - 78 L CG 26.410 - 78 L N 128.400 - 79 M HN 7.480 - 79 M HA 4.350 - 79 M C 171.800 - 79 M CA 55.900 - 79 M CB 37.780 - 79 M CG 31.520 - 79 M N 117.000 - 80 L HN 8.770 - 80 L HA 4.970 - 80 L C 175.100 - 80 L CA 53.940 - 80 L CB 44.130 - 80 L CG 27.820 - 80 L N 130.200 - 81 L HN 9.210 - 81 L HA 4.440 - 81 L C 175.600 - 81 L CA 55.140 - 81 L CB 43.270 - 81 L CG 28.330 - 81 L N 126.300 - 82 G HN 8.600 - 82 G HA2 4.610 - 82 G HA3 3.810 - 82 G C 174.500 - 82 G CA 44.900 - 82 G N 111.600 - 83 R HN 8.690 - 83 R HA 3.370 - 83 R C 176.000 - 83 R CA 58.000 - 83 R CB 30.970 - 83 R CG 27.460 - 83 R N 125.800 - 84 Q HN 9.300 - 84 Q HA 4.430 - 84 Q C 175.800 - 84 Q CA 55.320 - 84 Q CB 29.760 - 84 Q CG 33.760 - 84 Q N 129.100 - 85 G HN 8.290 - 85 G HA2 3.990 - 85 G C 172.200 - 85 G CA 44.540 - 85 G N 108.300 - 86 E HN 8.650 - 86 E HA 4.110 - 86 E C 178.400 - 86 E CA 57.930 - 86 E CB 29.180 - 86 E CG 35.900 - 86 E N 120.500 - 87 G HN 9.040 - 87 G HA2 3.910 - 87 G HA3 4.000 - 87 G C 173.300 - 87 G CA 46.880 - 87 G N 112.900 - 88 D HN 7.480 - 88 D HA 5.240 - 88 D C 173.300 - 88 D CA 53.990 - 88 D CB 42.340 - 88 D N 119.300 - 89 Y HN 9.150 - 89 Y HA 5.200 - 89 Y C 174.800 - 89 Y CA 56.380 - 89 Y CB 40.990 - 89 Y N 125.200 - 90 R HN 9.250 - 90 R HA 5.840 - 90 R C 176.200 - 90 R CA 54.800 - 90 R CB 36.410 - 90 R CG 27.530 - 90 R N 118.100 - 91 V HN 8.680 - 91 V HA 4.560 - 91 V C 172.400 - 91 V CA 61.030 - 91 V CB 35.700 - 91 V N 121.100 - 98 Q HN 8.990 - 98 Q HA 4.890 - 98 Q C 174.900 - 98 Q CA 55.190 - 98 Q CB 31.930 - 98 Q CG 34.370 - 98 Q N 119.800 - 99 L HN 8.580 - 99 L HA 4.680 - 99 L C 175.900 - 99 L CA 53.790 - 99 L CB 42.810 - 99 L CG 26.940 - 99 L N 122.700 - 100 V HN 8.630 - 100 V HA 4.560 - 100 V C 174.100 - 100 V CA 61.600 - 100 V CB 34.760 - 100 V N 120.300 - 101 L HN 9.860 - 101 L HA 5.720 - 101 L C 174.900 - 101 L CA 53.460 - 101 L CB 45.020 - 101 L CG 26.550 - 101 L N 134.300 - 102 R HN 9.050 - 102 R HA 5.610 - 102 R C 176.000 - 102 R CA 53.900 - 102 R CB 34.780 - 102 R CG 27.840 - 102 R N 124.200 - 103 R HN 7.900 - 103 R HA 3.150 - 103 R C 176.700 - 103 R CA 57.100 - 103 R CB 30.100 - 103 R CG 26.980 - 103 R N 125.000 - 104 A HN 8.360 - 104 A HA 4.270 - 104 A C 177.000 - 104 A CA 52.040 - 104 A CB 19.860 - 104 A N 128.000 - -S2 -2 0.643421400157 S -3 0.664446971005 L -4 0.690001686419 I -5 0.703047805583 L -6 0.724982514831 L -7 0.764521796854 S -8 0.827839784442 A -9 0.858480389597 S -10 0.861964230554 D -11 0.829895230146 L -12 0.788079896531 A -13 0.772833363032 G -14 0.798072173179 Q -15 0.854582669 W -16 0.901946520348 T -17 0.915083575482 L -18 0.901778177668 Q -19 0.879379934582 Q -24 0.783707627714 A -25 0.85183271843 I -26 0.898939782296 C -27 0.883718604582 H -28 0.872953185608 L -29 0.85126921419 E -30 0.826965933144 L -31 0.788750294555 R -32 0.769775416665 D -33 0.772268667429 S -34 0.803207776122 E -35 0.827406565182 V -36 0.86227853217 A -37 0.86747333491 E -38 0.875499381277 A -39 0.859836299294 S -40 0.862634805382 G -41 0.868885682649 Y -42 0.886998291931 D -43 0.884406970736 L -44 0.845826031312 G -45 0.82413670525 G -46 0.826386833206 D -47 0.862684248168 T -48 0.875687086329 A -49 0.866009696679 C -50 0.850656427347 L -51 0.839863566578 T -52 0.84367865673 R -53 0.838210592244 W -54 0.843689520905 L -55 0.828094866258 P -56 0.821157619201 S -57 0.807286098446 E -58 0.832493681211 P -59 0.869176344205 R -60 0.906783397719 A -61 0.905797714272 W -62 0.883786287631 R -63 0.860349059837 P -64 0.834184346775 T -65 0.824929693416 P -66 0.827204105992 A -67 0.85131830591 G -68 0.868774164397 I -69 0.881709418403 A -70 0.860043464685 L -71 0.848342172532 L -72 0.826433582791 E -73 0.824686200865 R -74 0.772878331334 G -75 0.744969424507 G -76 0.725107999808 L -77 0.768183914839 T -78 0.810275362466 L -79 0.852726580571 M -80 0.850887367043 L -81 0.835646584394 L -82 0.814987459491 G -83 0.807147996205 R -84 0.788328774526 Q -85 0.770873881165 G -86 0.77216757007 E -87 0.797847247971 G -88 0.848019077155 D -89 0.882924012391 Y -90 0.910305817916 R -91 0.910802338727 V -98 0.822694244259 Q -99 0.845123755717 L -100 0.879590391215 V -101 0.914998313804 L -102 0.902728829238 R -103 0.858341011709 R -104 0.82818957939 A - -pH -6.50 diff --git a/train_model/shifts/6298.tab b/train_model/shifts/6298.tab deleted file mode 100644 index 84441a1..0000000 --- a/train_model/shifts/6298.tab +++ /dev/null @@ -1,1114 +0,0 @@ -REMARK 1 M C 175.011 86.553 47.761 -REMARK 1 M CA 54.712 86.553 47.761 -REMARK 1 M CB 33.010 86.553 47.761 -REMARK 1 M CG 31.646 86.553 47.761 -REMARK 1 M HA 4.374 86.553 47.761 -REMARK 1 M HN 8.229 86.553 47.761 -REMARK 1 M N 119.945 86.553 47.761 -REMARK 2 A C 177.763 78.717 47.761 -REMARK 2 A CA 51.643 78.717 47.761 -REMARK 2 A CB 19.267 78.717 47.761 -REMARK 2 A HA 2.997 78.717 47.761 -REMARK 2 A HN 8.147 78.717 47.761 -REMARK 2 A N 124.650 78.717 47.761 -REMARK 152 N C 176.132 76.460 47.761 -REMARK 152 N CA 52.271 76.460 47.761 -REMARK 152 N CB 37.953 76.460 47.761 -REMARK 152 N HA 4.907 76.460 47.761 -REMARK 152 N HN 8.155 76.460 47.761 -REMARK 152 N N 116.386 76.460 47.761 -REMARK 153 W C 176.136 78.747 47.761 -REMARK 153 W CA 58.262 78.747 47.761 -REMARK 153 W CB 29.870 78.747 47.761 -REMARK 153 W HA 4.391 78.747 47.761 -REMARK 153 W HN 8.977 78.747 47.761 -REMARK 153 W N 126.551 78.747 47.761 -REMARK 154 E C 176.104 85.143 47.761 -REMARK 154 E CA 56.121 85.143 47.761 -REMARK 154 E CB 30.726 85.143 47.761 -REMARK 154 E CG 36.138 85.143 47.761 -REMARK 154 E HA 4.451 85.143 47.761 -REMARK 154 E HN 8.193 85.143 47.761 -REMARK 154 E N 118.689 85.143 47.761 - -DATA SEQUENCE MAKVQVNNVV VLDNPSPFYN PFQFEITFEC IEDLSEDLEW KIIYVGSAES -DATA SEQUENCE EEYDQVLDSV LVGPVPAGRH MFVFQADAPN PGLIPDADAV GVTVVLITCT -DATA SEQUENCE YRGQEFIRVG YYVNNEYTET ELRENPPVKP DFSKLQRNIL ASNPRVTRFH -DATA SEQUENCE INWEDN - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 K C 174.298 - 3 K CA 57.006 - 3 K CB 32.787 - 3 K CG 26.485 - 3 K HA 3.603 - 3 K HN 3.630 - 3 K N 114.564 - 4 V C 173.884 - 4 V CA 59.888 - 4 V CB 34.668 - 4 V HA 4.911 - 4 V HN 5.621 - 4 V N 114.169 - 5 Q C 175.167 - 5 Q CA 53.289 - 5 Q CG 32.844 - 5 Q HA 4.757 - 5 Q HN 8.908 - 5 Q N 123.548 - 6 V C 174.984 - 6 V CA 63.323 - 6 V CB 31.591 - 6 V HA 4.281 - 6 V HN 9.235 - 6 V N 125.071 - 7 N C 175.108 - 7 N CA 54.661 - 7 N CB 40.537 - 7 N HA 4.816 - 7 N HN 9.019 - 7 N N 127.128 - 8 N C 172.663 - 8 N CA 52.957 - 8 N CB 41.385 - 8 N HA 4.914 - 8 N HN 7.969 - 8 N N 114.725 - 9 V C 174.547 - 9 V CA 61.908 - 9 V CB 34.224 - 9 V HA 4.744 - 9 V HN 8.020 - 9 V N 122.809 - 10 V C 175.270 - 10 V CA 60.950 - 10 V CB 34.547 - 10 V HA 4.401 - 10 V HN 9.191 - 10 V N 128.516 - 11 V C 175.411 - 11 V CA 62.341 - 11 V CB 31.313 - 11 V HA 3.911 - 11 V HN 8.789 - 11 V N 128.518 - 12 L C 175.135 - 12 L CA 53.605 - 12 L CB 42.460 - 12 L CG 26.992 - 12 L HA 4.409 - 12 L HN 7.812 - 12 L N 129.144 - 13 D C 173.195 - 13 D CA 54.275 - 13 D CB 39.595 - 13 D HA 4.117 - 13 D HN 8.214 - 13 D N 116.767 - 14 N C 173.443 - 14 N CA 50.300 - 14 N CB 43.357 - 14 N HA 4.861 - 14 N HN 7.707 - 14 N N 116.081 - 15 P C 175.512 - 15 P CA 63.550 - 15 P CB 35.801 - 15 P CG 24.791 - 15 P HA 5.266 - 16 S C 170.990 - 16 S CA 57.051 - 16 S CB 65.441 - 16 S HA 4.986 - 16 S HN 8.815 - 16 S N 113.755 - 17 P C 176.772 - 17 P CA 63.758 - 17 P CB 32.072 - 17 P HA 4.612 - 18 F C 174.460 - 18 F CA 61.662 - 18 F CB 40.225 - 18 F HA 3.637 - 18 F HN 8.231 - 18 F N 124.792 - 19 Y C 176.589 - 19 Y CA 57.887 - 19 Y CB 37.659 - 19 Y HA 4.247 - 19 Y HN 7.712 - 19 Y N 108.859 - 20 N C 172.729 - 20 N CA 51.660 - 20 N CB 37.242 - 20 N HA 4.717 - 20 N HN 7.657 - 20 N N 124.195 - 21 P C 178.927 - 21 P CA 63.096 - 21 P CB 32.407 - 21 P CG 27.219 - 21 P HA 4.588 - 22 F C 176.174 - 22 F CA 58.971 - 22 F CB 41.123 - 22 F HA 3.945 - 22 F HN 9.107 - 22 F N 122.267 - 23 Q C 173.149 - 23 Q CA 55.508 - 23 Q CB 34.375 - 23 Q CG 34.653 - 23 Q HA 4.718 - 23 Q HN 8.814 - 23 Q N 119.306 - 24 F C 174.273 - 24 F CA 54.884 - 24 F CB 42.610 - 24 F HA 5.340 - 24 F HN 8.408 - 24 F N 120.348 - 25 E C 175.763 - 25 E CA 55.225 - 25 E CB 31.805 - 25 E CG 37.070 - 25 E HA 4.731 - 25 E HN 9.528 - 25 E N 124.441 - 26 I C 174.401 - 26 I CA 61.581 - 26 I CB 39.585 - 26 I HA 4.575 - 26 I HN 9.208 - 26 I N 132.619 - 27 T C 174.460 - 27 T CA 61.068 - 27 T CB 69.739 - 27 T HA 5.508 - 27 T HN 8.818 - 27 T N 122.402 - 28 F C 170.796 - 28 F CA 55.225 - 28 F CB 42.647 - 28 F HA 5.627 - 28 F HN 9.671 - 28 F N 124.876 - 29 E C 175.365 - 29 E CA 54.006 - 29 E CB 33.463 - 29 E CG 36.138 - 29 E HA 5.296 - 29 E HN 9.491 - 29 E N 120.115 - 30 C C 176.209 - 30 C CA 55.700 - 30 C CB 28.872 - 30 C HA 5.568 - 30 C HN 9.191 - 30 C N 123.763 - 31 I C 174.676 - 31 I CA 62.293 - 31 I CB 38.198 - 31 I HA 4.165 - 31 I HN 8.864 - 31 I N 124.799 - 32 E C 172.703 - 32 E CA 54.199 - 32 E CB 34.024 - 32 E CG 36.067 - 32 E HA 4.491 - 32 E HN 7.422 - 32 E N 118.231 - 33 D C 176.345 - 33 D CA 54.948 - 33 D CB 40.748 - 33 D HA 4.532 - 33 D HN 8.329 - 33 D N 119.261 - 34 L C 178.087 - 34 L CA 53.787 - 34 L CB 42.829 - 34 L CG 26.347 - 34 L HA 4.732 - 34 L HN 8.632 - 34 L N 123.135 - 35 S C 174.373 - 35 S CA 58.776 - 35 S CB 63.418 - 35 S HA 4.532 - 35 S HN 8.515 - 35 S N 117.211 - 36 E C 174.278 - 36 E CA 54.721 - 36 E CB 31.445 - 36 E CG 36.346 - 36 E HA 4.616 - 36 E HN 7.684 - 36 E N 120.624 - 37 D C 176.718 - 37 D CA 54.533 - 37 D CB 42.628 - 37 D HA 4.805 - 37 D HN 7.957 - 37 D N 117.025 - 38 L C 175.545 - 38 L CA 53.284 - 38 L CB 44.972 - 38 L CG 26.836 - 38 L HA 4.942 - 38 L HN 8.638 - 38 L N 118.352 - 39 E C 175.130 - 39 E CA 54.512 - 39 E CB 31.980 - 39 E CG 36.420 - 39 E HA 5.170 - 39 E HN 8.255 - 39 E N 122.235 - 40 W C 175.615 - 40 W CA 55.141 - 40 W CB 30.626 - 40 W HA 5.527 - 40 W HN 9.464 - 40 W N 131.974 - 41 K C 175.249 - 41 K CA 55.651 - 41 K CB 37.552 - 41 K CG 25.427 - 41 K HA 5.600 - 41 K HN 8.979 - 41 K N 120.368 - 42 I C 175.102 - 42 I CA 59.588 - 42 I CB 40.348 - 42 I HA 5.211 - 42 I HN 7.482 - 42 I N 119.337 - 43 I C 173.506 - 43 I CA 59.670 - 43 I CB 41.992 - 43 I HA 4.823 - 43 I HN 9.400 - 43 I N 128.240 - 44 Y C 174.037 - 44 Y CA 57.705 - 44 Y CB 42.221 - 44 Y HA 4.743 - 44 Y HN 9.600 - 44 Y N 128.226 - 45 V C 175.189 - 45 V CA 62.059 - 45 V CB 31.331 - 45 V HA 4.084 - 45 V HN 8.035 - 45 V N 130.737 - 46 G C 173.158 - 46 G CA 46.835 - 46 G HA2 4.040 - 46 G HA3 4.212 - 46 G HN 7.526 - 46 G N 115.513 - 47 S C 174.429 - 47 S CA 56.772 - 47 S CB 65.478 - 47 S HA 4.586 - 47 S HN 8.409 - 47 S N 111.088 - 48 A C 178.459 - 48 A CA 53.557 - 48 A CB 18.802 - 48 A HA 4.172 - 48 A HN 8.746 - 48 A N 129.396 - 49 E C 176.685 - 49 E CA 57.172 - 49 E CB 30.626 - 49 E CG 36.280 - 49 E HA 4.207 - 49 E HN 8.268 - 49 E N 115.417 - 50 S C 174.002 - 50 S CA 57.019 - 50 S CB 64.262 - 50 S HA 4.694 - 50 S HN 7.328 - 50 S N 110.645 - 51 E C 177.379 - 51 E CA 56.833 - 51 E CB 29.445 - 51 E CG 35.828 - 51 E HA 4.453 - 51 E HN 8.972 - 51 E N 124.980 - 52 E C 176.322 - 52 E CA 57.891 - 52 E CB 29.257 - 52 E CG 36.090 - 52 E HA 4.004 - 52 E HN 8.455 - 52 E N 120.519 - 53 Y C 175.992 - 53 Y CA 56.844 - 53 Y CB 37.525 - 53 Y HA 4.784 - 53 Y HN 7.262 - 53 Y N 115.807 - 54 D C 177.183 - 54 D CA 54.762 - 54 D CB 39.662 - 54 D HA 5.086 - 54 D HN 7.656 - 54 D N 123.908 - 55 Q C 174.809 - 55 Q CA 54.413 - 55 Q CB 31.941 - 55 Q CG 33.630 - 55 Q HA 4.798 - 55 Q HN 9.438 - 55 Q N 121.339 - 56 V C 176.677 - 56 V CA 62.703 - 56 V CB 30.610 - 56 V HA 4.253 - 56 V HN 9.085 - 56 V N 126.456 - 57 L C 177.940 - 57 L CA 56.691 - 57 L CB 40.719 - 57 L CG 26.822 - 57 L HA 4.244 - 57 L HN 9.159 - 57 L N 130.541 - 58 D C 174.240 - 58 D CA 53.879 - 58 D CB 44.293 - 58 D HA 4.839 - 58 D HN 7.525 - 58 D N 111.652 - 59 S C 173.260 - 59 S CA 56.475 - 59 S CB 65.412 - 59 S HA 5.850 - 59 S HN 8.989 - 59 S N 113.556 - 60 V C 173.288 - 60 V CA 60.439 - 60 V CB 35.772 - 60 V HA 4.562 - 60 V HN 9.280 - 60 V N 122.779 - 61 L C 177.314 - 61 L CA 53.248 - 61 L CB 42.850 - 61 L CG 27.334 - 61 L HA 5.344 - 61 L HN 8.344 - 61 L N 126.985 - 62 V C 173.877 - 62 V CA 60.754 - 62 V CB 35.110 - 62 V HA 4.272 - 62 V HN 9.164 - 62 V N 123.989 - 63 G CA 44.959 - 63 G HA2 4.658 - 63 G HA3 3.654 - 63 G HN 8.108 - 63 G N 113.504 - 64 P C 176.662 - 64 P CA 62.365 - 64 P CB 34.584 - 64 P CG 25.164 - 64 P HA 4.586 - 65 V CA 58.981 - 65 V CB 33.194 - 65 V HA 4.524 - 65 V HN 8.706 - 65 V N 121.788 - 66 P CA 61.153 - 66 P CB 32.914 - 66 P CG 26.906 - 66 P HA 4.735 - 67 A C 177.380 - 67 A CA 52.714 - 67 A CB 18.193 - 67 A HA 3.910 - 67 A HN 8.999 - 67 A N 122.636 - 68 G C 171.277 - 68 G CA 43.491 - 68 G HA2 4.325 - 68 G HA3 3.715 - 68 G HN 8.869 - 68 G N 109.618 - 69 R C 174.717 - 69 R CA 55.172 - 69 R CB 31.483 - 69 R CG 27.606 - 69 R HA 4.641 - 69 R HN 8.078 - 69 R N 120.464 - 70 H C 172.832 - 70 H CA 55.137 - 70 H CB 35.388 - 70 H HA 4.630 - 70 H HN 8.942 - 70 H N 124.811 - 71 M C 175.525 - 71 M CA 54.002 - 71 M CB 36.367 - 71 M CG 31.731 - 71 M HA 5.859 - 71 M HN 8.445 - 71 M N 120.521 - 72 F C 171.758 - 72 F CA 56.003 - 72 F CB 41.461 - 72 F HA 4.948 - 72 F HN 9.177 - 72 F N 123.999 - 73 V C 174.480 - 73 V CA 61.023 - 73 V CB 32.301 - 73 V HA 4.578 - 73 V HN 8.539 - 73 V N 121.455 - 74 F C 173.441 - 74 F CA 52.485 - 74 F CB 39.545 - 74 F HA 5.099 - 74 F HN 9.286 - 74 F N 132.009 - 75 Q C 174.064 - 75 Q CA 52.987 - 75 Q CB 31.708 - 75 Q CG 34.278 - 75 Q HA 5.597 - 75 Q HN 8.807 - 75 Q N 127.278 - 76 A C 174.822 - 76 A CA 50.280 - 76 A CB 24.642 - 76 A HA 4.822 - 76 A HN 8.386 - 76 A N 124.525 - 77 D C 173.494 - 77 D CA 54.681 - 77 D CB 41.186 - 77 D HA 4.375 - 77 D HN 8.574 - 77 D N 121.353 - 78 A C 174.469 - 78 A CA 50.769 - 78 A CB 17.231 - 78 A HA 3.992 - 78 A HN 7.983 - 78 A N 117.674 - 79 P C 174.367 - 79 P CA 61.506 - 79 P CB 32.895 - 79 P CG 26.106 - 79 P HA 4.003 - 80 N C 176.468 - 80 N CA 50.073 - 80 N CB 39.020 - 80 N HA 4.856 - 80 N HN 8.874 - 80 N N 118.923 - 81 P C 178.056 - 81 P CA 64.271 - 81 P CB 30.712 - 81 P CG 26.826 - 81 P HA 3.728 - 82 G C 174.595 - 82 G CA 45.788 - 82 G HA2 3.974 - 82 G HA3 3.722 - 82 G HN 8.206 - 82 G N 104.674 - 83 L C 176.676 - 83 L CA 53.534 - 83 L CB 42.788 - 83 L CG 27.226 - 83 L HA 4.650 - 83 L HN 7.126 - 83 L N 118.170 - 84 I C 173.877 - 84 I CA 58.675 - 84 I CB 39.927 - 84 I HA 4.469 - 84 I HN 7.349 - 84 I N 123.510 - 85 P C 177.812 - 85 P CA 63.011 - 85 P HA 4.286 - 86 D C 178.482 - 86 D CA 57.809 - 86 D CB 40.318 - 86 D HA 4.264 - 86 D HN 8.468 - 86 D N 124.073 - 87 A C 178.329 - 87 A CA 53.972 - 87 A CB 18.663 - 87 A HA 4.140 - 87 A HN 8.588 - 87 A N 117.866 - 88 D C 176.720 - 88 D CA 54.533 - 88 D CB 43.354 - 88 D HA 4.852 - 88 D HN 7.550 - 88 D N 114.791 - 89 A C 176.373 - 89 A CA 55.144 - 89 A CB 20.386 - 89 A HA 3.965 - 89 A HN 7.276 - 89 A N 122.633 - 90 V C 175.659 - 90 V CA 61.247 - 90 V CB 31.932 - 90 V HA 3.909 - 90 V HN 7.531 - 90 V N 113.462 - 91 G C 173.203 - 91 G CA 44.193 - 91 G HA2 4.524 - 91 G HA3 3.991 - 91 G HN 8.330 - 91 G N 114.802 - 92 V C 177.111 - 92 V CA 61.397 - 92 V CB 33.181 - 92 V HA 5.368 - 92 V HN 8.504 - 92 V N 123.670 - 93 T C 172.059 - 93 T CA 58.498 - 93 T CB 70.370 - 93 T HA 4.783 - 93 T HN 9.347 - 93 T N 123.488 - 94 V C 173.216 - 94 V CA 59.953 - 94 V CB 36.888 - 94 V HA 5.215 - 94 V HN 8.108 - 94 V N 121.000 - 95 V C 171.924 - 95 V CA 58.716 - 95 V CB 35.522 - 95 V HA 5.018 - 95 V HN 8.757 - 95 V N 122.890 - 96 L C 175.935 - 96 L CA 52.792 - 96 L CB 46.343 - 96 L CG 26.615 - 96 L HA 5.436 - 96 L HN 9.232 - 96 L N 126.060 - 97 I C 176.402 - 97 I CA 59.724 - 97 I CB 41.297 - 97 I HA 5.172 - 97 I HN 9.190 - 97 I N 121.279 - 98 T C 173.127 - 98 T CA 58.015 - 98 T CB 71.328 - 98 T HA 5.393 - 98 T HN 9.302 - 98 T N 116.896 - 99 C C 171.878 - 99 C CA 57.823 - 99 C CB 29.050 - 99 C HA 4.778 - 99 C HN 7.641 - 99 C N 119.483 - 100 T C 172.354 - 100 T CA 60.448 - 100 T CB 71.395 - 100 T HA 5.004 - 100 T HN 8.427 - 100 T N 124.007 - 101 Y C 175.114 - 101 Y CA 56.501 - 101 Y CB 41.268 - 101 Y HA 4.980 - 101 Y HN 8.526 - 101 Y N 123.279 - 102 R C 176.776 - 102 R CA 56.643 - 102 R CB 27.554 - 102 R CG 26.844 - 102 R HA 3.565 - 102 R HN 9.267 - 102 R N 128.675 - 103 G C 173.893 - 103 G CA 45.099 - 103 G HA2 4.003 - 103 G HA3 3.500 - 103 G HN 8.656 - 103 G N 102.953 - 104 Q C 174.427 - 104 Q CA 53.710 - 104 Q CB 32.223 - 104 Q CG 33.611 - 104 Q HA 4.511 - 104 Q HN 7.618 - 104 Q N 119.958 - 105 E C 175.532 - 105 E CA 56.713 - 105 E CB 31.069 - 105 E CG 37.168 - 105 E HA 4.431 - 105 E HN 8.709 - 105 E N 129.553 - 106 F C 175.412 - 106 F CA 55.982 - 106 F CB 40.590 - 106 F HA 5.547 - 106 F HN 8.427 - 106 F N 120.484 - 107 I C 170.181 - 107 I CA 59.814 - 107 I CB 40.843 - 107 I HA 5.159 - 107 I HN 7.292 - 107 I N 123.631 - 108 R C 174.118 - 108 R CA 54.585 - 108 R CB 34.106 - 108 R CG 27.186 - 108 R HA 4.995 - 108 R HN 8.512 - 108 R N 124.989 - 109 V C 174.302 - 109 V CA 60.632 - 109 V CB 33.587 - 109 V HA 4.519 - 109 V HN 9.629 - 109 V N 127.800 - 110 G C 172.115 - 110 G CA 44.062 - 110 G HA2 5.235 - 110 G HA3 3.119 - 110 G HN 9.075 - 110 G N 112.523 - 111 Y C 176.271 - 111 Y CA 56.612 - 111 Y CB 42.342 - 111 Y HA 4.825 - 111 Y HN 9.009 - 111 Y N 120.426 - 112 Y C 175.360 - 112 Y CA 58.646 - 112 Y CB 39.336 - 112 Y HA 5.209 - 112 Y HN 9.337 - 112 Y N 120.561 - 113 V C 173.631 - 113 V CA 60.750 - 113 V HA 4.567 - 113 V HN 9.265 - 113 V N 122.105 - 114 N C 174.363 - 114 N CA 51.667 - 114 N CB 40.712 - 114 N HA 5.289 - 114 N HN 8.965 - 114 N N 124.751 - 115 N C 174.059 - 115 N CA 52.444 - 115 N CB 41.214 - 115 N HA 5.859 - 115 N HN 8.687 - 115 N N 125.813 - 116 E C 175.153 - 116 E CA 53.656 - 116 E CB 34.062 - 116 E CG 35.053 - 116 E HA 4.665 - 116 E HN 8.797 - 116 E N 120.833 - 117 Y C 177.224 - 117 Y CA 58.689 - 117 Y CB 39.882 - 117 Y HA 4.947 - 117 Y HN 8.933 - 117 Y N 121.895 - 118 T C 175.126 - 118 T CA 62.324 - 118 T CB 68.803 - 118 T HA 4.348 - 118 T HN 8.901 - 118 T N 110.516 - 119 E CA 54.855 - 119 E CB 31.180 - 119 E CG 36.143 - 119 E HA 4.629 - 119 E HN 7.288 - 119 E N 121.491 - 120 T C 175.532 - 120 T CA 66.745 - 120 T CB 68.445 - 120 T HA 3.654 - 121 E C 178.338 - 121 E CA 59.728 - 121 E CB 29.040 - 121 E CG 36.115 - 121 E HA 4.016 - 121 E HN 9.238 - 121 E N 119.416 - 122 L C 176.815 - 122 L CA 55.885 - 122 L CB 40.948 - 122 L CG 27.368 - 122 L HA 3.924 - 122 L HN 6.606 - 122 L N 116.857 - 123 R C 179.171 - 123 R CA 58.956 - 123 R CB 30.546 - 123 R CG 28.365 - 123 R HA 4.107 - 123 R HN 7.593 - 123 R N 115.614 - 124 E C 176.504 - 124 E CA 57.605 - 124 E CB 30.387 - 124 E CG 36.457 - 124 E HA 4.103 - 124 E HN 7.842 - 124 E N 114.784 - 125 N CA 50.538 - 125 N CB 39.075 - 125 N HA 5.059 - 125 N HN 7.329 - 125 N N 115.760 - 126 P CA 61.554 - 126 P CB 31.115 - 126 P CG 27.386 - 126 P HA 4.718 - 127 P C 177.268 - 127 P CA 61.674 - 127 P CB 31.860 - 127 P CG 27.200 - 127 P HA 4.403 - 128 V C 176.646 - 128 V CA 65.265 - 128 V CB 31.639 - 128 V HA 3.659 - 128 V HN 8.257 - 128 V N 120.806 - 129 K CA 51.213 - 129 K CB 32.100 - 129 K CG 24.111 - 129 K HA 4.773 - 129 K HN 7.634 - 129 K N 119.852 - 130 P C 175.281 - 130 P CA 62.487 - 130 P CB 31.158 - 130 P CG 27.974 - 130 P HA 4.003 - 131 D C 177.224 - 131 D CA 50.995 - 131 D CB 40.027 - 131 D HA 4.938 - 131 D HN 7.576 - 131 D N 119.161 - 132 F C 177.037 - 132 F CA 61.394 - 132 F CB 37.900 - 132 F HA 3.514 - 132 F HN 8.105 - 132 F N 121.429 - 133 S C 175.079 - 133 S CA 60.966 - 133 S CB 63.018 - 133 S HA 4.467 - 133 S HN 8.382 - 133 S N 113.866 - 134 K C 175.681 - 134 K CA 54.786 - 134 K CB 33.960 - 134 K CG 25.071 - 134 K HA 4.744 - 134 K HN 7.442 - 134 K N 120.381 - 135 L C 175.705 - 135 L CA 54.102 - 135 L CB 44.635 - 135 L CG 25.646 - 135 L HA 4.327 - 135 L HN 6.967 - 135 L N 121.429 - 136 Q C 173.633 - 136 Q CA 54.355 - 136 Q CB 32.032 - 136 Q CG 34.770 - 136 Q HA 4.714 - 136 Q HN 9.368 - 136 Q N 125.336 - 137 R C 174.274 - 137 R CA 54.613 - 137 R CB 32.810 - 137 R HA 5.097 - 137 R HN 9.582 - 137 R N 128.217 - 138 N C 175.074 - 138 N CA 51.089 - 138 N CB 39.956 - 138 N HA 5.140 - 138 N HN 8.881 - 138 N N 124.694 - 139 I C 176.624 - 139 I CA 62.105 - 139 I CB 38.158 - 139 I HA 4.284 - 139 I HN 9.806 - 139 I N 127.325 - 140 L C 177.971 - 140 L CA 54.494 - 140 L CB 37.585 - 140 L CG 27.566 - 140 L HA 4.701 - 140 L HN 9.285 - 140 L N 131.376 - 141 A CA 53.692 - 141 A CB 19.701 - 141 A HA 4.232 - 141 A HN 8.226 - 141 A N 127.893 - 142 S C 174.077 - 142 S CA 58.961 - 142 S CB 63.296 - 142 S HA 4.524 - 142 S HN 8.370 - 142 S N 110.469 - 143 N CA 51.255 - 143 N CB 39.677 - 143 N HA 5.432 - 143 N HN 7.562 - 143 N N 116.904 - 144 P C 176.718 - 144 P CA 62.903 - 144 P CB 31.455 - 144 P CG 26.614 - 144 P HA 4.293 - 145 R C 175.497 - 145 R CA 54.273 - 145 R CB 30.188 - 145 R CG 26.357 - 145 R HA 4.506 - 145 R HN 8.990 - 145 R N 122.756 - 146 V C 175.700 - 146 V CA 61.844 - 146 V CB 33.185 - 146 V HA 4.745 - 146 V HN 8.809 - 146 V N 128.567 - 147 T C 171.727 - 147 T CA 61.630 - 147 T CB 70.186 - 147 T HA 4.309 - 147 T HN 9.086 - 147 T N 125.493 - 148 R C 174.816 - 148 R CA 54.265 - 148 R CB 32.647 - 148 R CG 28.444 - 148 R HA 4.761 - 148 R HN 8.301 - 148 R N 124.509 - 149 F C 175.555 - 149 F CA 55.810 - 149 F CB 41.421 - 149 F HA 4.843 - 149 F HN 7.989 - 149 F N 119.911 - 150 H C 175.575 - 150 H CA 56.442 - 150 H CB 30.579 - 150 H HA 4.884 - 150 H HN 7.537 - 150 H N 115.322 - 151 I C 173.507 - 151 I CA 58.984 - 151 I CB 40.624 - 151 I HA 4.549 - 151 I HN 7.539 - 151 I N 119.124 - 155 D C 175.078 - 155 D CA 54.409 - 155 D CB 41.134 - 155 D HA 4.648 - 155 D HN 8.586 - 155 D N 121.641 - 156 N CA 54.398 - 156 N CB 40.402 - 156 N HA 4.440 - 156 N HN 7.966 - 156 N N 123.724 - -S2 -3 0.843533057282 K -4 0.856256456723 V -5 0.837437473414 Q -6 0.810756119097 V -7 0.787312334717 N -8 0.804759083755 N -9 0.818573175473 V -10 0.816721622063 V -11 0.806892840349 V -12 0.807713973497 L -13 0.81920009306 D -14 0.818649505058 N -15 0.809987842456 P -16 0.809003782453 S -17 0.821777496093 P -18 0.837995457249 F -19 0.815431599541 Y -20 0.781782426386 N -21 0.78178200902 P -22 0.815267766824 F -23 0.859733941996 Q -24 0.871703483373 F -25 0.868308024654 E -26 0.883561324849 I -27 0.90031850124 T -28 0.924571765375 F -29 0.91431867791 E -30 0.902385016244 C -31 0.867169078887 I -32 0.85195276624 E -33 0.792296313906 D -34 0.76035939754 L -35 0.735819783174 S -36 0.780159042361 E -37 0.826875132219 D -38 0.877013426296 L -39 0.893168224631 E -40 0.909024422512 W -41 0.914757613955 K -42 0.908392693661 I -43 0.886465335506 I -44 0.844326953803 Y -45 0.801393533852 V -46 0.759343586837 G -47 0.721658144858 S -48 0.714494175054 A -49 0.725954789414 E -50 0.758870576434 S -51 0.769764817905 E -52 0.79000594393 E -53 0.815007328475 Y -54 0.839549903579 D -55 0.830214973711 Q -56 0.805993506705 V -57 0.815290042466 L -58 0.848083557573 D -59 0.89185092265 S -60 0.895962964812 V -61 0.882328008848 L -62 0.857847621475 V -63 0.828288054467 G -64 0.799249324929 P -65 0.787195051594 V -66 0.798259385057 P -67 0.813074697594 A -68 0.82407313351 G -69 0.828195950161 R -70 0.84778047798 H -71 0.867735167637 M -72 0.889354778974 F -73 0.904547752757 V -74 0.920244987789 F -75 0.92072395104 Q -76 0.90059706348 A -77 0.871904205954 D -78 0.848405741314 A -79 0.836615892218 P -80 0.800015999398 N -81 0.769587270242 P -82 0.736804209732 G -83 0.739663930254 L -84 0.771251383633 I -85 0.815151553316 P -86 0.86053040236 D -87 0.856546715505 A -88 0.852498836398 D -89 0.830205001512 A -90 0.8248843234 V -91 0.833971679109 G -92 0.868295659965 V -93 0.90690001562 T -94 0.928642690242 V -95 0.930744092458 V -96 0.925596994985 L -97 0.911445274751 I -98 0.903023573566 T -99 0.883177030586 C -100 0.87191829812 T -101 0.831991074308 Y -102 0.812448423353 R -103 0.786508104717 G -104 0.80254783949 Q -105 0.832217844693 E -106 0.878900483475 F -107 0.909456523381 I -108 0.912539590473 R -109 0.905099486792 V -110 0.88737025383 G -111 0.870412195851 Y -112 0.860879870317 Y -113 0.867201229558 V -114 0.873782321153 N -115 0.869717068003 N -116 0.820521833214 E -117 0.760484945837 Y -118 0.752980335641 T -119 0.793108042344 E -120 0.865780454122 T -121 0.88717989408 E -122 0.879599924788 L -123 0.861546219413 R -124 0.819915856923 E -125 0.764458430621 N -126 0.738801465302 P -127 0.759101125534 P -128 0.812461820024 V -129 0.849682683625 K -130 0.863041942114 P -131 0.865568362743 D -132 0.866885274619 F -133 0.846559164633 S -134 0.843846197818 K -135 0.849623674068 L -136 0.87461840944 Q -137 0.875175004959 R -138 0.852893355222 N -139 0.809309967711 I -140 0.756064438048 L -141 0.698588541396 A -142 0.669518289687 S -143 0.682213167534 N -144 0.728235378481 P -145 0.784590115254 R -146 0.82024325822 V -147 0.833307535036 T -148 0.828629809124 R -149 0.826272831687 F -150 0.842257778135 H -151 0.861651434381 I -155 0.709943519663 D -156 0.695242293213 N - -pH -7.40 diff --git a/train_model/shifts/6305.tab b/train_model/shifts/6305.tab deleted file mode 100644 index d7eda35..0000000 --- a/train_model/shifts/6305.tab +++ /dev/null @@ -1,922 +0,0 @@ -REMARK 16 P C 177.627 29.920 15.393 -REMARK 16 P CA 63.500 29.920 15.393 -REMARK 16 P CB 32.060 29.920 15.393 -REMARK 88 N N 115.765 25.387 15.393 -REMARK 88 N HN 7.340 25.387 15.393 -REMARK 88 N C 175.427 25.387 15.393 -REMARK 88 N CA 53.810 25.387 15.393 -REMARK 88 N CB 39.130 25.387 15.393 -REMARK 89 S N 116.075 28.173 15.393 -REMARK 89 S HN 7.610 28.173 15.393 -REMARK 89 S CA 57.630 28.173 15.393 -REMARK 89 S CB 63.720 28.173 15.393 -REMARK 90 S C 174.727 27.737 15.393 -REMARK 90 S CA 63.130 27.737 15.393 -REMARK 90 S CB 60.740 27.737 15.393 -REMARK 113 K N 120.935 25.807 15.393 -REMARK 113 K HN 8.180 25.807 15.393 -REMARK 113 K C 176.347 25.807 15.393 -REMARK 113 K CA 56.430 25.807 15.393 -REMARK 113 K CB 31.320 25.807 15.393 -REMARK 114 V N 122.245 29.387 15.393 -REMARK 114 V HN 7.750 29.387 15.393 -REMARK 114 V C 175.867 29.387 15.393 -REMARK 114 V CA 61.310 29.387 15.393 -REMARK 114 V CB 33.780 29.387 15.393 -REMARK 115 K N 127.585 34.340 15.393 -REMARK 115 K HN 8.420 34.340 15.393 -REMARK 115 K C 175.567 34.340 15.393 -REMARK 115 K CA 55.590 34.340 15.393 -REMARK 115 K CB 32.140 34.340 15.393 -REMARK 116 A N 129.095 34.547 15.393 -REMARK 116 A HN 8.340 34.547 15.393 -REMARK 116 A CA 52.070 34.547 15.393 -REMARK 116 A CB 19.420 34.547 15.393 -REMARK 117 I N 119.295 33.173 15.393 -REMARK 117 I HN 8.020 33.173 15.393 -REMARK 117 I C 177.017 33.173 15.393 -REMARK 117 I CA 61.180 33.173 15.393 -REMARK 117 I CB 38.710 33.173 15.393 -REMARK 118 A N 124.895 29.920 15.393 -REMARK 118 A HN 8.160 29.920 15.393 -REMARK 118 A C 178.087 29.920 15.393 -REMARK 118 A CA 54.030 29.920 15.393 -REMARK 118 A CB 19.840 29.920 15.393 -REMARK 153 S C 176.257 24.783 15.393 -REMARK 153 S CA 61.670 24.783 15.393 -REMARK 153 S CB 62.980 24.783 15.393 -REMARK 154 A N 125.625 26.053 15.393 -REMARK 154 A HN 8.440 26.053 15.393 -REMARK 154 A C 180.137 26.053 15.393 -REMARK 154 A CA 54.860 26.053 15.393 -REMARK 154 A CB 18.550 26.053 15.393 -REMARK 156 E N 118.275 25.687 15.393 -REMARK 156 E HN 7.840 25.687 15.393 -REMARK 156 E C 178.697 25.687 15.393 -REMARK 156 E CA 58.610 25.687 15.393 -REMARK 156 E CB 29.500 25.687 15.393 -REMARK 157 S N 112.755 26.547 15.393 -REMARK 157 S HN 7.770 26.547 15.393 -REMARK 157 S C 174.887 26.547 15.393 -REMARK 157 S CA 60.070 26.547 15.393 -REMARK 157 S CB 63.470 26.547 15.393 - -DATA SEQUENCE GSHMGEPAPV LSSPPPADVS TFLAFPSPEK LLRLGPKSSV LIAQQTDTSD -DATA SEQUENCE PEKVVSAFLK VSSVFKDEAT VTMAVQDAVD ALMQKAFNSS SFNSNTFLTR -DATA SEQUENCE LLVHMGLLKS EDKVKAIANL YGPLMALNHM VQQDYFPKAL APLLLAFVTK -DATA SEQUENCE PNSALESCSF ARHSLLQTLY KV - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 4 M C 176.597 - 4 M CA 55.680 - 4 M CB 32.610 - 5 G N 110.575 - 5 G HN 8.340 - 5 G C 173.847 - 5 G CA 45.090 - 6 E N 122.165 - 6 E HN 8.160 - 6 E CA 54.310 - 6 E CB 29.870 - 7 P CA 62.950 - 7 P CB 32.060 - 8 A N 126.005 - 8 A HN 8.300 - 8 A CA 50.350 - 8 A CB 18.170 - 9 P C 176.917 - 9 P CA 62.950 - 9 P CB 32.060 - 10 V N 121.245 - 10 V HN 8.210 - 10 V C 176.387 - 10 V CA 62.400 - 10 V CB 32.620 - 11 L N 126.885 - 11 L HN 8.340 - 11 L C 177.327 - 11 L CA 54.890 - 11 L CB 42.500 - 12 S N 117.165 - 12 S HN 8.240 - 12 S C 174.237 - 12 S CA 58.110 - 12 S CB 63.880 - 13 S N 118.995 - 13 S HN 8.220 - 13 S CA 56.420 - 13 S CB 63.410 - 17 A N 123.685 - 17 A HN 8.370 - 17 A C 178.017 - 17 A CA 53.140 - 17 A CB 19.180 - 18 D N 119.425 - 18 D HN 8.150 - 18 D C 178.447 - 18 D CA 54.850 - 18 D CB 41.060 - 19 V N 123.065 - 19 V HN 8.340 - 19 V CA 65.850 - 19 V CB 31.600 - 20 S N 116.905 - 20 S HN 8.260 - 20 S C 177.577 - 20 S CA 62.210 - 21 T N 118.615 - 21 T HN 8.220 - 21 T C 176.187 - 21 T CA 66.060 - 21 T CB 68.200 - 22 F N 122.605 - 22 F HN 7.620 - 22 F C 174.207 - 22 F CA 61.660 - 22 F CB 38.510 - 23 L N 115.115 - 23 L HN 7.840 - 23 L C 178.067 - 23 L CA 57.020 - 23 L CB 41.460 - 24 A N 119.685 - 24 A HN 7.510 - 24 A C 178.257 - 24 A CA 54.320 - 24 A CB 19.360 - 25 F N 115.155 - 25 F HN 7.350 - 25 F CA 54.580 - 25 F CB 39.690 - 26 P CA 64.880 - 26 P CB 32.520 - 27 S N 114.885 - 27 S HN 7.170 - 27 S CA 56.420 - 27 S CB 63.960 - 28 P C 177.787 - 28 P CA 65.980 - 28 P CB 31.410 - 29 E N 116.815 - 29 E HN 8.770 - 29 E C 179.627 - 29 E CA 60.450 - 29 E CB 28.590 - 30 K N 118.105 - 30 K HN 7.770 - 30 K C 178.797 - 30 K CA 59.630 - 30 K CB 34.970 - 31 L N 120.015 - 31 L HN 7.620 - 31 L CA 57.390 - 31 L CB 40.860 - 32 L N 118.745 - 32 L HN 7.970 - 32 L C 180.797 - 32 L CA 57.430 - 32 L CB 40.790 - 33 R N 118.945 - 33 R HN 7.840 - 33 R C 177.517 - 33 R CA 57.720 - 33 R CB 30.270 - 34 L N 118.495 - 34 L HN 7.300 - 34 L CA 56.460 - 34 L CB 42.880 - 35 G N 105.905 - 35 G HN 7.410 - 35 G CA 45.310 - 36 P C 178.507 - 36 P CA 64.600 - 36 P CB 32.240 - 37 K N 118.305 - 37 K HN 8.810 - 37 K C 176.817 - 37 K CA 55.360 - 37 K CB 31.170 - 38 S N 116.005 - 38 S HN 7.930 - 38 S C 175.397 - 38 S CA 61.370 - 38 S CB 63.080 - 39 S N 115.785 - 39 S HN 7.790 - 39 S C 175.597 - 39 S CA 61.260 - 40 V N 121.305 - 40 V HN 6.990 - 40 V C 178.287 - 40 V CA 65.100 - 40 V CB 32.000 - 41 L N 120.315 - 41 L HN 7.970 - 41 L C 179.897 - 41 L CA 57.900 - 41 L CB 42.010 - 42 I N 118.815 - 42 I HN 8.120 - 42 I C 178.357 - 42 I CA 65.660 - 42 I CB 37.920 - 43 A N 122.625 - 43 A HN 7.580 - 43 A C 179.767 - 43 A CA 55.850 - 43 A CB 17.500 - 44 Q N 116.095 - 44 Q HN 8.500 - 44 Q C 177.647 - 44 Q CA 58.430 - 44 Q CB 28.920 - 45 Q N 115.175 - 45 Q HN 7.400 - 45 Q C 175.627 - 45 Q CA 55.620 - 45 Q CB 28.970 - 46 T N 117.375 - 46 T HN 7.320 - 46 T C 172.847 - 46 T CA 62.740 - 46 T CB 69.560 - 47 D N 126.315 - 47 D HN 8.500 - 47 D C 175.557 - 47 D CA 53.100 - 47 D CB 39.620 - 48 T N 113.955 - 48 T HN 7.610 - 48 T C 173.627 - 48 T CA 61.620 - 48 T CB 67.300 - 49 S N 114.435 - 49 S HN 8.170 - 49 S C 173.747 - 49 S CA 59.640 - 49 S CB 64.040 - 50 D N 121.585 - 50 D HN 7.210 - 50 D CA 50.090 - 50 D CB 43.550 - 51 P C 177.647 - 51 P CA 65.980 - 51 P CB 32.330 - 52 E N 117.725 - 52 E HN 8.150 - 52 E C 180.087 - 52 E CA 59.280 - 52 E CB 29.860 - 53 K N 118.835 - 53 K HN 7.530 - 53 K C 180.477 - 53 K CA 58.810 - 53 K CB 32.070 - 54 V N 121.515 - 54 V HN 7.850 - 54 V C 177.627 - 54 V CA 67.070 - 54 V CB 31.680 - 55 V N 121.185 - 55 V HN 8.630 - 55 V C 177.347 - 55 V CA 68.050 - 55 V CB 31.520 - 56 S N 112.145 - 56 S HN 7.760 - 56 S C 176.997 - 56 S CA 61.430 - 56 S CB 63.010 - 57 A N 121.965 - 57 A HN 7.830 - 57 A C 178.717 - 57 A CA 55.790 - 57 A CB 19.040 - 58 F N 118.675 - 58 F HN 8.960 - 58 F C 179.017 - 58 F CA 62.200 - 58 F CB 39.480 - 59 L N 121.595 - 59 L HN 8.880 - 59 L C 179.667 - 59 L CA 57.710 - 59 L CB 40.870 - 60 K N 121.385 - 60 K HN 8.350 - 60 K C 180.007 - 60 K CA 60.020 - 60 K CB 32.940 - 61 V N 117.465 - 61 V HN 8.360 - 61 V C 176.677 - 61 V CA 66.910 - 61 V CB 32.350 - 62 S N 116.145 - 62 S HN 8.080 - 62 S C 176.707 - 62 S CA 61.870 - 62 S CB 63.310 - 63 S N 116.145 - 63 S HN 7.730 - 63 S C 176.057 - 63 S CA 61.290 - 63 S CB 63.030 - 64 V N 114.385 - 64 V HN 7.090 - 64 V C 173.667 - 64 V CA 59.670 - 64 V CB 30.930 - 65 F N 118.885 - 65 F HN 7.370 - 65 F C 174.517 - 65 F CA 62.080 - 65 F CB 40.890 - 66 K N 125.145 - 66 K HN 6.110 - 66 K C 173.967 - 66 K CA 54.020 - 66 K CB 36.530 - 67 D N 119.085 - 67 D HN 8.420 - 67 D C 175.867 - 67 D CA 54.520 - 67 D CB 40.370 - 68 E N 122.345 - 68 E HN 7.610 - 68 E CA 56.820 - 68 E CB 30.990 - 69 A N 128.375 - 69 A HN 8.620 - 69 A C 178.997 - 69 A CA 56.700 - 69 A CB 19.130 - 70 T N 110.395 - 70 T HN 8.430 - 70 T C 177.547 - 70 T CA 65.900 - 70 T CB 68.150 - 71 V N 122.595 - 71 V HN 7.410 - 71 V C 176.747 - 71 V CA 66.220 - 71 V CB 32.190 - 73 M N 115.665 - 73 M HN 8.080 - 73 M C 177.417 - 73 M CA 58.710 - 73 M CB 32.450 - 74 A N 120.985 - 74 A HN 7.300 - 74 A C 181.547 - 74 A CA 54.940 - 74 A CB 18.230 - 75 V N 119.585 - 75 V HN 8.610 - 75 V C 177.517 - 75 V CA 67.220 - 75 V CB 31.670 - 76 Q N 119.015 - 76 Q HN 8.380 - 76 Q C 177.237 - 76 Q CA 60.440 - 76 Q CB 27.270 - 77 D N 117.725 - 77 D HN 8.610 - 77 D C 179.577 - 77 D CA 57.460 - 77 D CB 40.100 - 78 A N 123.405 - 78 A HN 7.670 - 78 A CA 55.400 - 78 A CB 18.250 - 79 V N 119.615 - 79 V HN 8.640 - 79 V C 177.227 - 79 V CA 67.500 - 79 V CB 31.670 - 80 D N 119.415 - 80 D HN 8.570 - 80 D C 178.137 - 80 D CA 57.930 - 80 D CB 40.040 - 81 A N 121.755 - 81 A HN 8.000 - 81 A C 180.657 - 81 A CA 55.160 - 81 A CB 19.160 - 82 L N 118.805 - 82 L HN 7.980 - 82 L C 177.407 - 82 L CA 57.990 - 82 L CB 43.040 - 83 M N 114.075 - 83 M HN 8.690 - 83 M C 179.137 - 83 M CA 54.720 - 83 M CB 28.340 - 84 Q N 120.135 - 84 Q HN 8.310 - 84 Q C 178.357 - 84 Q CA 59.670 - 84 Q CB 28.410 - 85 K N 117.705 - 85 K HN 6.740 - 85 K C 179.327 - 85 K CA 59.240 - 85 K CB 32.650 - 86 A N 122.085 - 86 A HN 7.880 - 86 A C 178.547 - 86 A CA 55.340 - 86 A CB 17.330 - 87 F N 112.115 - 87 F HN 8.470 - 87 F C 177.577 - 87 F CA 60.340 - 87 F CB 38.140 - 91 S N 118.565 - 91 S HN 8.320 - 91 S C 174.117 - 91 S CA 58.560 - 91 S CB 63.800 - 92 F N 124.355 - 92 F HN 7.540 - 92 F C 174.417 - 92 F CA 58.690 - 92 F CB 40.560 - 93 N N 127.255 - 93 N HN 7.550 - 93 N C 175.987 - 93 N CA 52.160 - 93 N CB 38.590 - 94 S N 122.795 - 94 S HN 8.640 - 94 S C 175.677 - 94 S CA 61.650 - 94 S CB 63.080 - 95 N N 122.035 - 95 N HN 8.190 - 95 N CA 57.590 - 95 N CB 38.650 - 96 T N 119.585 - 96 T HN 8.090 - 96 T C 175.817 - 96 T CA 66.360 - 96 T CB 68.160 - 97 F N 119.635 - 97 F HN 7.850 - 97 F C 174.627 - 97 F CA 61.690 - 97 F CB 39.460 - 98 L N 118.865 - 98 L HN 7.990 - 98 L C 178.077 - 98 L CA 57.800 - 98 L CB 41.560 - 99 T N 113.505 - 99 T HN 8.140 - 99 T C 176.147 - 99 T CA 67.200 - 99 T CB 68.830 - 100 R N 117.415 - 100 R HN 8.310 - 100 R C 178.947 - 100 R CA 56.050 - 100 R CB 27.130 - 101 L N 123.265 - 101 L HN 8.430 - 101 L C 178.277 - 101 L CA 58.620 - 101 L CB 40.810 - 102 L N 117.905 - 102 L HN 7.880 - 102 L C 176.727 - 102 L CA 58.200 - 102 L CB 41.090 - 103 V N 122.285 - 103 V HN 8.180 - 103 V C 181.087 - 103 V CA 63.120 - 103 V CB 31.990 - 104 H N 121.615 - 104 H HN 8.500 - 104 H C 177.037 - 104 H CA 61.040 - 104 H CB 31.500 - 105 M N 114.735 - 105 M HN 8.070 - 105 M C 175.237 - 105 M CA 57.330 - 105 M CB 35.110 - 106 G N 106.065 - 106 G HN 7.910 - 106 G C 174.767 - 106 G CA 45.540 - 107 L N 117.445 - 107 L HN 8.050 - 107 L C 175.247 - 107 L CA 55.050 - 107 L CB 42.430 - 108 L N 120.715 - 108 L HN 6.860 - 108 L C 175.167 - 108 L CA 53.510 - 108 L CB 46.110 - 109 K N 125.115 - 109 K HN 8.330 - 109 K CA 56.310 - 109 K CB 33.240 - 110 S N 117.275 - 110 S HN 8.240 - 110 S CA 56.900 - 110 S CB 65.750 - 111 E N 121.315 - 111 E HN 8.790 - 111 E C 176.937 - 111 E CA 57.510 - 111 E CB 29.760 - 112 D N 117.925 - 112 D HN 8.520 - 112 D C 175.547 - 112 D CA 53.170 - 112 D CB 40.620 - 119 N N 115.235 - 119 N HN 7.670 - 119 N C 175.237 - 119 N CA 52.300 - 119 N CB 39.590 - 120 L N 123.765 - 120 L HN 8.800 - 120 L C 176.397 - 120 L CA 55.310 - 120 L CB 42.760 - 121 Y N 122.605 - 121 Y HN 8.210 - 121 Y CA 63.320 - 121 Y CB 38.950 - 122 G N 105.185 - 122 G HN 8.890 - 122 G CA 48.710 - 123 P C 178.157 - 123 P CA 66.080 - 123 P CB 31.870 - 124 L N 115.615 - 124 L HN 8.270 - 124 L C 179.487 - 124 L CA 58.440 - 124 L CB 42.450 - 125 M N 118.785 - 125 M HN 8.070 - 125 M C 180.937 - 125 M CA 56.190 - 125 M CB 28.820 - 126 A N 125.245 - 126 A HN 8.910 - 126 A C 180.107 - 126 A CA 55.330 - 126 A CB 19.540 - 127 L N 121.225 - 127 L HN 8.750 - 127 L C 177.157 - 127 L CA 58.330 - 127 L CB 42.670 - 128 N N 117.135 - 128 N HN 8.250 - 128 N C 176.617 - 128 N CA 57.150 - 128 N CB 39.000 - 129 H N 115.565 - 129 H HN 7.340 - 129 H C 177.877 - 129 H CA 60.350 - 129 H CB 30.450 - 130 M N 120.385 - 130 M HN 8.530 - 130 M C 177.787 - 130 M CA 59.760 - 130 M CB 35.060 - 131 V N 110.195 - 131 V HN 7.950 - 131 V C 175.067 - 131 V CA 63.190 - 131 V CB 30.670 - 132 Q N 113.565 - 132 Q HN 6.690 - 132 Q C 176.637 - 132 Q CA 55.680 - 132 Q CB 30.530 - 133 Q N 117.595 - 133 Q HN 7.410 - 133 Q C 178.317 - 133 Q CA 53.510 - 133 Q CB 29.320 - 134 D N 122.455 - 134 D HN 8.810 - 134 D C 176.837 - 134 D CA 56.640 - 134 D CB 40.220 - 135 Y N 111.565 - 135 Y HN 6.650 - 135 Y C 175.397 - 135 Y CA 56.440 - 135 Y CB 37.290 - 136 F N 126.225 - 136 F HN 7.040 - 136 F CA 56.090 - 136 F CB 39.850 - 137 P CA 62.310 - 137 P CB 30.580 - 138 K N 126.925 - 138 K HN 8.330 - 138 K C 179.507 - 138 K CA 59.270 - 138 K CB 31.600 - 139 A N 121.225 - 139 A HN 8.550 - 139 A C 179.057 - 139 A CA 54.210 - 139 A CB 18.540 - 140 L N 114.515 - 140 L HN 7.720 - 140 L C 178.537 - 140 L CA 55.410 - 140 L CB 42.720 - 141 A N 122.145 - 141 A HN 7.900 - 141 A CA 57.430 - 141 A CB 16.800 - 142 P C 179.477 - 142 P CA 65.890 - 142 P CB 31.040 - 143 L N 118.745 - 143 L HN 6.940 - 143 L C 178.567 - 143 L CA 57.660 - 143 L CB 41.880 - 144 L N 118.205 - 144 L HN 7.670 - 144 L C 178.817 - 144 L CA 57.920 - 144 L CB 42.370 - 145 L N 119.335 - 145 L HN 8.580 - 145 L C 178.647 - 145 L CA 58.340 - 145 L CB 42.200 - 146 A N 120.655 - 146 A HN 7.660 - 146 A C 179.507 - 146 A CA 54.970 - 146 A CB 17.930 - 147 F N 113.455 - 147 F HN 7.560 - 147 F C 177.787 - 147 F CA 61.390 - 147 F CB 40.600 - 148 V N 115.785 - 148 V HN 8.300 - 148 V C 175.907 - 148 V CA 63.910 - 148 V CB 31.820 - 149 T N 111.105 - 149 T HN 7.590 - 149 T C 174.937 - 149 T CA 63.330 - 149 T CB 69.830 - 150 K N 123.495 - 150 K HN 6.840 - 150 K CA 54.720 - 150 K CB 32.290 - 155 L N 116.845 - 155 L HN 7.900 - 155 L C 178.917 - 155 L CA 56.580 - 155 L CB 42.360 - 158 C N 121.615 - 158 C HN 7.600 - 158 C C 175.537 - 158 C CA 56.610 - 158 C CB 27.050 - 159 S N 116.035 - 159 S HN 7.780 - 159 S CA 61.230 - 160 F N 124.065 - 160 F HN 8.800 - 160 F CA 54.960 - 160 F CB 42.510 - 161 A N 124.155 - 161 A HN 8.130 - 161 A C 179.127 - 161 A CA 54.850 - 161 A CB 19.720 - 162 R N 118.325 - 162 R HN 8.330 - 162 R C 177.177 - 162 R CA 60.110 - 162 R CB 30.050 - 163 H N 118.045 - 163 H HN 8.490 - 163 H C 177.827 - 163 H CA 60.220 - 163 H CB 30.130 - 164 S N 115.235 - 164 S HN 8.000 - 164 S C 175.477 - 164 S CA 62.250 - 165 L N 122.165 - 165 L HN 7.620 - 165 L C 178.347 - 165 L CA 57.030 - 165 L CB 41.460 - 166 L N 119.025 - 166 L HN 8.200 - 166 L C 177.427 - 166 L CA 58.500 - 166 L CB 41.450 - 167 Q N 114.885 - 167 Q HN 7.790 - 167 Q C 179.547 - 167 Q CA 58.670 - 167 Q CB 28.360 - 168 T N 117.935 - 168 T HN 7.830 - 168 T C 177.127 - 168 T CA 65.790 - 168 T CB 68.190 - 169 L N 121.645 - 169 L HN 8.390 - 169 L C 178.997 - 169 L CA 57.710 - 169 L CB 42.690 - 170 Y N 117.265 - 170 Y HN 8.110 - 170 Y C 177.087 - 170 Y CA 59.140 - 170 Y CB 38.070 - 171 K N 118.195 - 171 K HN 7.490 - 171 K C 176.277 - 171 K CA 56.420 - 171 K CB 33.410 - 172 V N 124.805 - 172 V HN 7.160 - 172 V CA 65.100 - 172 V CB 32.370 - -S2 -4 0.197772224602 M -5 0.198977382253 G -6 0.236254179802 E -7 0.286757784399 P -8 0.349154952774 A -9 0.345181309951 P -10 0.308242113518 V -11 0.276940472995 L -12 0.278482829399 S -13 0.295047306397 S -17 0.58806114921 A -18 0.830895613199 D -19 0.891896508837 V -20 0.9113153148 S -21 0.906736662191 T -22 0.892843898603 F -23 0.869758124468 L -24 0.846364254188 A -25 0.815004504044 F -26 0.792878702406 P -27 0.805787540234 S -28 0.847715562623 P -29 0.899741730991 E -30 0.91354200926 K -31 0.904637826988 L -32 0.883401780655 L -33 0.854705507235 R -34 0.833611336653 L -35 0.813322589401 G -36 0.806554136483 P -37 0.81119275607 K -38 0.835581231358 S -39 0.863279541739 S -40 0.886096839572 V -41 0.898470030403 L -42 0.903401933412 I -43 0.892156814192 A -44 0.862377320432 Q -45 0.812184409652 Q -46 0.779847077334 T -47 0.735107573662 D -48 0.752287078398 T -49 0.765348373271 S -50 0.832686040118 D -51 0.862939037566 P -52 0.901776056299 E -53 0.913233092017 K -54 0.917819708492 V -55 0.915090682158 V -56 0.914230311858 S -57 0.911144116294 A -58 0.91290115244 F -59 0.908067180396 L -60 0.906241646364 K -61 0.897980319993 V -62 0.899081303078 S -63 0.902015766052 S -64 0.91420825806 V -65 0.916270666929 F -66 0.904399128891 K -67 0.87032305623 D -68 0.861163098873 E -69 0.866878191215 A -70 0.889066164027 T -71 0.886881368336 V -73 0.895416861643 M -74 0.910376969965 A -75 0.918395420414 V -76 0.924464016588 Q -77 0.927170441735 D -78 0.925686956884 A -79 0.922093834604 V -80 0.912181966349 D -81 0.895666066686 A -82 0.88404770355 L -83 0.8903075603 M -84 0.903039025229 Q -85 0.911194588945 K -86 0.900523174469 A -87 0.882335379643 F -91 0.542921126841 S -92 0.646052367672 F -93 0.791874458167 N -94 0.867355389096 S -95 0.892098495466 N -96 0.897851002746 T -97 0.893205960048 F -98 0.886969019799 L -99 0.888211973429 T -100 0.882993440422 R -101 0.879445893016 L -102 0.883957711215 L -103 0.895114391534 V -104 0.898709735771 H -105 0.861388496838 M -106 0.842489525059 G -107 0.829169892337 L -108 0.847572100455 L -109 0.81505153729 K -110 0.786077830109 S -111 0.728235813563 E -112 0.693939018487 D -119 0.712053403209 N -120 0.764184737302 L -121 0.851887083607 Y -122 0.887045795933 G -123 0.892908006711 P -124 0.893291169566 L -125 0.890858925029 M -126 0.883259976786 A -127 0.885551135059 L -128 0.897923775938 N -129 0.913243702821 H -130 0.900435121578 M -131 0.883119940181 V -132 0.87957282503 Q -133 0.891477375356 Q -134 0.893793774554 D -135 0.874806119837 Y -136 0.86342196906 F -137 0.863351103162 P -138 0.867433852707 K -139 0.873705969701 A -140 0.88334601618 L -141 0.904292817437 A -142 0.902753675401 P -143 0.892453947758 L -144 0.88061251189 L -145 0.885564591159 L -146 0.885377586944 A -147 0.869442222862 F -148 0.811002048982 V -149 0.767161964407 T -150 0.736641359054 K -155 0.796234478057 L -158 0.856859112444 C -159 0.871841790533 S -160 0.877426831085 F -161 0.882880732875 A -162 0.892567465635 R -163 0.900858465616 H -164 0.885276020701 S -165 0.874098820923 L -166 0.876158756207 L -167 0.894840175121 Q -168 0.895315819135 T -169 0.849927688285 L -170 0.806425308427 Y -171 0.77473738196 K -172 0.772504384507 V - -pH -6.00 diff --git a/train_model/shifts/6317.tab b/train_model/shifts/6317.tab deleted file mode 100644 index 673b92b..0000000 --- a/train_model/shifts/6317.tab +++ /dev/null @@ -1,499 +0,0 @@ -REMARK 38 K N 116.272 32.873 19.593 -REMARK 38 K HN 8.594 32.873 19.593 -REMARK 38 K CA 56.748 32.873 19.593 -REMARK 38 K HA 4.409 32.873 19.593 -REMARK 38 K CB 33.443 32.873 19.593 -REMARK 38 K CG 24.898 32.873 19.593 -REMARK 38 K C 175.871 32.873 19.593 -REMARK 39 Y N 117.476 33.153 19.593 -REMARK 39 Y HN 7.027 33.153 19.593 -REMARK 39 Y CA 55.614 33.153 19.593 -REMARK 39 Y HA 4.673 33.153 19.593 -REMARK 39 Y CB 40.067 33.153 19.593 -REMARK 39 Y C 173.982 33.153 19.593 - -DATA SEQUENCE MIINNLKLIR EKKKISQSEL AALLEVSRQT INGIEKNKYN PSLQLALKIA -DATA SEQUENCE YYLNTPLEDI FQWQPE -DATA SEQUENCE YYLNTPLEDI FQWQPE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M CA 55.241 - 1 M HA 4.299 - 1 M CB 33.509 - 1 M CG 30.643 - 1 M C 181.468 - 2 I N 124.613 - 2 I HN 8.857 - 2 I CA 60.218 - 2 I HA 5.012 - 2 I CB 39.481 - 2 I C 175.793 - 3 I N 130.079 - 3 I HN 9.355 - 3 I CA 60.736 - 3 I HA 4.338 - 3 I CB 38.975 - 3 I C 174.467 - 4 N N 124.968 - 4 N HN 8.828 - 4 N CA 51.675 - 4 N HA 5.481 - 4 N CB 41.325 - 4 N CG 176.624 - 4 N C 174.536 - 5 N N 122.679 - 5 N HN 9.355 - 5 N CA 51.708 - 5 N HA 5.393 - 5 N CB 39.789 - 5 N CG 176.960 - 5 N C 175.679 - 6 L N 121.626 - 6 L HN 8.418 - 6 L CA 59.840 - 6 L HA 3.799 - 6 L CB 41.205 - 6 L CG 26.166 - 6 L C 176.296 - 7 K N 118.924 - 7 K HN 8.828 - 7 K CA 60.680 - 7 K HA 3.927 - 7 K CB 32.703 - 7 K CG 24.670 - 7 K C 177.342 - 8 L N 117.413 - 8 L HN 7.443 - 8 L CA 57.965 - 8 L HA 4.132 - 8 L CB 42.175 - 8 L CG 27.217 - 8 L C 180.234 - 9 I N 119.756 - 9 I HN 8.137 - 9 I CA 63.329 - 9 I HA 3.807 - 9 I CB 36.629 - 9 I C 178.032 - 10 R N 120.892 - 10 R HN 9.116 - 10 R CA 61.051 - 10 R HA 3.884 - 10 R CB 28.884 - 10 R CG 28.125 - 10 R C 179.088 - 11 E N 117.224 - 11 E HN 8.556 - 11 E CA 59.964 - 11 E HA 4.140 - 11 E CB 29.379 - 11 E CG 37.688 - 11 E C 181.542 - 12 K N 123.135 - 12 K HN 8.155 - 12 K CA 59.597 - 12 K HA 4.204 - 12 K CB 32.398 - 12 K CG 25.409 - 12 K C 178.789 - 13 K N 117.393 - 13 K HN 7.762 - 13 K CA 55.156 - 13 K HA 4.272 - 13 K CB 31.804 - 13 K CG 25.027 - 13 K C 175.291 - 14 K N 116.076 - 14 K HN 8.008 - 14 K CA 57.333 - 14 K HA 3.953 - 14 K CB 30.041 - 14 K CG 24.941 - 14 K C 175.084 - 15 I N 119.378 - 15 I HN 7.525 - 15 I CA 59.421 - 15 I HA 4.592 - 15 I CB 41.051 - 15 I C 175.684 - 16 S N 125.474 - 16 S HN 9.209 - 16 S CA 57.640 - 16 S HA 4.564 - 16 S CB 65.673 - 16 S C 175.504 - 17 Q N 121.255 - 17 Q HN 9.355 - 17 Q CA 61.063 - 17 Q HA 3.754 - 17 Q CB 29.451 - 17 Q CG 34.356 - 17 Q C 178.749 - 18 S N 113.506 - 18 S HN 8.686 - 18 S CA 62.389 - 18 S HA 4.267 - 18 S CB 64.128 - 18 S C 177.013 - 19 E N 125.079 - 19 E HN 8.142 - 19 E CA 59.064 - 19 E HA 4.095 - 19 E CB 30.041 - 19 E CG 37.041 - 19 E C 179.204 - 20 L N 120.460 - 20 L HN 8.165 - 20 L CA 57.482 - 20 L HA 4.130 - 20 L CB 41.405 - 20 L CG 22.508 - 20 L C 177.689 - 21 A N 120.712 - 21 A HN 8.454 - 21 A CA 55.837 - 21 A HA 3.696 - 21 A CB 17.254 - 21 A C 178.899 - 22 A N 118.665 - 22 A HN 7.723 - 22 A CA 54.516 - 22 A HA 4.218 - 22 A CB 17.891 - 22 A C 181.495 - 23 L N 119.536 - 23 L HN 7.568 - 23 L CA 57.500 - 23 L HA 3.953 - 23 L CB 41.729 - 23 L CG 26.392 - 23 L C 178.218 - 24 L N 115.417 - 24 L HN 7.455 - 24 L CA 55.023 - 24 L HA 4.304 - 24 L CB 43.883 - 24 L CG 29.040 - 24 L C 175.299 - 25 E N 116.114 - 25 E HN 7.989 - 25 E CA 57.469 - 25 E HA 3.963 - 25 E CB 27.393 - 25 E CG 37.035 - 25 E C 176.039 - 26 V N 110.781 - 26 V HN 7.920 - 26 V CA 58.536 - 26 V HA 4.876 - 26 V CB 35.467 - 26 V C 174.652 - 27 S N 115.165 - 27 S HN 8.403 - 27 S HA 4.515 - 27 S CB 61.938 - 27 S C 176.026 - 28 R N 115.911 - 28 R HN 8.133 - 28 R CA 60.400 - 28 R HA 3.757 - 28 R CB 29.566 - 28 R CG 27.541 - 28 R C 178.319 - 29 Q N 118.302 - 29 Q HN 8.673 - 29 Q CA 59.339 - 29 Q HA 4.144 - 29 Q CB 28.023 - 29 Q CG 34.239 - 29 Q C 178.966 - 30 T N 120.536 - 30 T HN 8.000 - 30 T CA 66.847 - 30 T HA 4.409 - 30 T CB 68.142 - 30 T C 175.869 - 31 I N 119.794 - 31 I HN 7.130 - 31 I CA 62.074 - 31 I HA 3.786 - 31 I CB 35.477 - 31 I C 177.469 - 32 N N 119.175 - 32 N HN 8.556 - 32 N CA 57.530 - 32 N HA 4.361 - 32 N CB 39.130 - 32 N C 176.969 - 33 G N 105.720 - 33 G HN 8.495 - 33 G CA 47.310 - 33 G HA3 3.768 - 33 G HA2 3.959 - 33 G C 176.613 - 34 I N 123.315 - 34 I HN 8.180 - 34 I CA 65.112 - 34 I HA 4.297 - 34 I CB 38.908 - 34 I C 180.597 - 35 E N 121.692 - 35 E HN 8.552 - 35 E CA 60.376 - 35 E HA 4.186 - 35 E CB 29.797 - 35 E CG 38.106 - 35 E C 178.359 - 36 K N 116.866 - 36 K HN 7.992 - 36 K CA 55.667 - 36 K HA 4.456 - 36 K CB 32.230 - 36 K CG 25.345 - 36 K C 175.582 - 37 N N 115.684 - 37 N HN 8.119 - 37 N CA 54.790 - 37 N HA 4.677 - 37 N CB 37.324 - 37 N CG 178.428 - 37 N C 174.965 - 40 N N 124.057 - 40 N HN 8.623 - 40 N CA 50.256 - 40 N HA 5.182 - 40 N CB 38.876 - 40 N CG 175.704 - 40 N C 174.012 - 41 P CA 62.651 - 41 P HA 3.833 - 41 P CB 31.842 - 41 P CG 26.661 - 41 P C 176.026 - 42 S N 125.994 - 42 S HN 7.803 - 42 S CA 57.833 - 42 S HA 5.531 - 42 S CB 64.479 - 42 S C 173.884 - 43 L N 121.871 - 43 L HN 9.135 - 43 L CA 58.734 - 43 L HA 3.922 - 43 L CB 41.092 - 43 L CG 27.069 - 43 L C 177.724 - 44 Q N 116.528 - 44 Q HN 8.752 - 44 Q CA 60.626 - 44 Q HA 3.712 - 44 Q CB 28.795 - 44 Q CG 34.796 - 44 Q C 176.813 - 45 L N 120.126 - 45 L HN 7.895 - 45 L CA 57.741 - 45 L HA 3.994 - 45 L CB 40.936 - 45 L CG 26.455 - 45 L C 178.515 - 46 A N 121.416 - 46 A HN 8.442 - 46 A CA 55.851 - 46 A HA 4.022 - 46 A CB 19.862 - 46 A C 178.834 - 47 L N 117.082 - 47 L HN 8.553 - 47 L CA 57.734 - 47 L HA 4.169 - 47 L CB 42.479 - 47 L CG 23.511 - 47 L C 180.515 - 48 K N 121.621 - 48 K HN 7.882 - 48 K CA 60.385 - 48 K HA 3.569 - 48 K CB 32.985 - 48 K CG 24.160 - 48 K C 178.189 - 49 I N 120.934 - 49 I HN 8.627 - 49 I CA 67.138 - 49 I HA 3.611 - 49 I CB 38.619 - 49 I C 176.738 - 50 A N 121.398 - 50 A HN 8.038 - 50 A CA 55.971 - 50 A HA 4.025 - 50 A CB 18.444 - 50 A C 178.985 - 51 Y N 118.150 - 51 Y HN 8.132 - 51 Y CA 61.658 - 51 Y HA 4.313 - 51 Y CB 38.658 - 51 Y C 180.444 - 52 Y N 119.115 - 52 Y HN 8.883 - 52 Y CA 62.940 - 52 Y HA 4.663 - 52 Y CB 37.906 - 52 Y C 177.873 - 53 L N 116.371 - 53 L HN 8.193 - 53 L CA 54.344 - 53 L HA 4.499 - 53 L CB 40.553 - 53 L CG 23.497 - 53 L C 176.601 - 54 N N 122.763 - 54 N HN 8.052 - 54 N CA 53.984 - 54 N HA 4.411 - 54 N CB 38.091 - 54 N CG 178.146 - 54 N C 174.077 - 55 T N 116.019 - 55 T HN 8.122 - 55 T CA 60.451 - 55 T HA 4.909 - 55 T CB 74.928 - 55 T C 173.934 - 56 P CA 62.879 - 56 P HA 4.596 - 56 P CB 32.318 - 56 P CG 28.165 - 56 P C 178.492 - 57 L N 128.422 - 57 L HN 9.777 - 57 L CA 60.457 - 57 L HA 4.032 - 57 L CB 42.070 - 57 L CG 27.560 - 57 L C 179.938 - 58 E N 118.070 - 58 E HN 10.072 - 58 E CA 59.055 - 58 E HA 4.853 - 58 E CB 29.599 - 58 E CG 38.929 - 58 E C 177.148 - 59 D N 118.606 - 59 D HN 7.922 - 59 D CA 56.032 - 59 D HA 4.622 - 59 D CB 40.225 - 59 D C 176.767 - 60 I N 120.169 - 60 I HN 8.111 - 60 I CA 64.206 - 60 I HA 3.575 - 60 I CB 39.843 - 60 I C 174.271 - 61 F N 117.114 - 61 F HN 8.477 - 61 F CA 55.746 - 61 F HA 5.453 - 61 F CB 42.522 - 61 F C 172.748 - 62 Q N 117.915 - 62 Q HN 8.574 - 62 Q CA 54.371 - 62 Q HA 5.009 - 62 Q CB 32.171 - 62 Q CG 34.044 - 62 Q C 174.971 - 63 W N 126.335 - 63 W HN 9.267 - 63 W CA 56.920 - 63 W HA 5.248 - 63 W CB 31.245 - 63 W C 174.628 - 64 Q N 127.326 - 64 Q HN 7.847 - 64 Q CA 51.779 - 64 Q HA 4.215 - 64 Q CB 31.014 - 64 Q CG 33.382 - 64 Q C 174.782 - 65 P CA 61.772 - 65 P HA 4.620 - 65 P CB 31.998 - 65 P CG 27.920 - 66 E N 130.034 - 66 E HN 10.152 - 66 E CA 56.131 - 66 E CB 33.416 - -S2 -1 0.822688600648 M -2 0.828604132801 I -3 0.838430761571 I -4 0.85167075892 N -5 0.863802611289 N -6 0.87810413928 L -7 0.877653245501 K -8 0.883175328433 L -9 0.890806697843 I -10 0.905483951812 R -11 0.899130802878 E -12 0.867863028045 K -13 0.83878264542 K -14 0.820744378716 K -15 0.837465704737 I -16 0.858213165412 S -17 0.888022604739 Q -18 0.884304790548 S -19 0.87878356277 E -20 0.864599565639 L -21 0.867139593813 A -22 0.856667559409 A -23 0.838386307238 L -24 0.840548273962 L -25 0.857276186562 E -26 0.894195161311 V -27 0.90134898819 S -28 0.905956186047 R -29 0.891975387724 Q -30 0.884123991144 T -31 0.86343229359 I -32 0.863699938974 N -33 0.864270153898 G -34 0.874989461597 I -35 0.855020219829 E -36 0.808471622438 K -37 0.765397386168 N -40 0.807136904253 N -41 0.846451154212 P -42 0.87864371974 S -43 0.884179812765 L -44 0.883053099069 Q -45 0.870403936379 L -46 0.869846657588 A -47 0.876825091342 L -48 0.891398772156 K -49 0.900068982325 I -50 0.901743418923 A -51 0.89651558118 Y -52 0.878642020351 Y -53 0.843326599453 L -54 0.813467839945 N -55 0.819577132349 T -56 0.850422818101 P -57 0.888547385604 L -58 0.890298345148 E -59 0.890497160671 D -60 0.890590642445 I -61 0.899062342586 F -62 0.887343856197 Q -63 0.871830678346 W -64 0.860446550127 Q -65 0.866607007759 P -66 0.872185081321 E - -pH -7.00 diff --git a/train_model/shifts/6321.tab b/train_model/shifts/6321.tab deleted file mode 100644 index 1001f32..0000000 --- a/train_model/shifts/6321.tab +++ /dev/null @@ -1,587 +0,0 @@ -REMARK 30 K CA 58.473 16.323 7.143 -REMARK 30 K CB 32.286 16.323 7.143 -REMARK 30 K HA 4.038 16.323 7.143 -REMARK 30 K N 111.531 16.323 7.143 -REMARK 30 K HN 8.050 16.323 7.143 -REMARK 31 Q CA 56.660 14.960 7.143 -REMARK 31 Q CB 29.620 14.960 7.143 -REMARK 31 Q HA 4.275 14.960 7.143 -REMARK 31 Q N 115.902 14.960 7.143 -REMARK 31 Q HN 7.969 14.960 7.143 -REMARK 61 G HA2 3.980 12.033 7.143 -REMARK 61 G HA3 4.252 12.033 7.143 -REMARK 61 G CA 45.944 12.033 7.143 -REMARK 61 G N 110.979 12.033 7.143 -REMARK 61 G HN 7.862 12.033 7.143 -REMARK 62 N CA 52.234 11.540 7.143 -REMARK 62 N CB 39.943 11.540 7.143 -REMARK 62 N HA 4.937 11.540 7.143 -REMARK 62 N N 118.368 11.540 7.143 -REMARK 62 N HN 8.136 11.540 7.143 -REMARK 88 L CA 57.822 12.613 7.143 -REMARK 88 L CB 41.720 12.613 7.143 -REMARK 88 L HA 4.125 12.613 7.143 -REMARK 88 L N 123.289 12.613 7.143 -REMARK 88 L HN 8.883 12.613 7.143 -REMARK 89 S CA 57.865 16.547 7.143 -REMARK 89 S CB 64.349 16.547 7.143 -REMARK 89 S HA 4.495 16.547 7.143 -REMARK 89 S N 110.161 16.547 7.143 -REMARK 89 S HN 7.826 16.547 7.143 -REMARK 90 G HA2 3.747 12.393 7.143 -REMARK 90 G HA3 4.134 12.393 7.143 -REMARK 90 G CA 45.462 12.393 7.143 -REMARK 90 G N 110.165 12.393 7.143 -REMARK 90 G HN 8.318 12.393 7.143 -REMARK 91 D CA 53.469 11.980 7.143 -REMARK 91 D CB 40.558 11.980 7.143 -REMARK 91 D HA 4.712 11.980 7.143 -REMARK 91 D N 119.462 11.980 7.143 -REMARK 91 D HN 8.322 11.980 7.143 - -DATA SEQUENCE LAFGAIQLDG DGNILQYNAA EGDITGRDPK QVIGKNFFKD VAPCTDSPEF -DATA SEQUENCE YGKFKEGVAS GNLNTMFEYT FDYQMTPTKV KVHMKKALSG DSYWVFVKRV - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 L CA 55.269 - 1 L CB 42.062 - 1 L HA 4.242 - 1 L N 120.801 - 1 L HN 7.928 - 2 A CA 52.366 - 2 A CB 19.092 - 2 A HA 4.256 - 2 A N 123.019 - 2 A HN 7.944 - 3 F CA 55.728 - 3 F CB 39.533 - 3 F HA 4.996 - 3 F N 117.546 - 3 F HN 7.398 - 4 G HA2 4.336 - 4 G HA3 4.532 - 4 G CA 45.609 - 4 G N 110.991 - 4 G HN 9.408 - 5 A CA 51.997 - 5 A CB 22.373 - 5 A HA 5.562 - 5 A N 124.929 - 5 A HN 8.367 - 6 I CA 59.669 - 6 I CB 42.609 - 6 I HA 4.515 - 6 I N 124.656 - 6 I HN 9.024 - 7 Q CA 53.514 - 7 Q CB 29.825 - 7 Q HA 4.224 - 7 Q N 127.895 - 7 Q HN 8.345 - 8 L CA 52.648 - 8 L CB 46.301 - 8 L HA 5.541 - 8 L N 128.479 - 8 L HN 9.492 - 9 D CA 52.394 - 9 D CB 41.584 - 9 D HA 5.077 - 9 D N 118.913 - 9 D HN 8.268 - 10 G CA 47.427 - 10 G N 103.873 - 10 G HN 8.866 - 10 G HA2 3.905 - 11 D CA 54.204 - 11 D CB 42.814 - 11 D HA 5.059 - 11 D N 116.719 - 11 D HN 7.961 - 12 G HA2 3.550 - 12 G HA3 4.457 - 12 G CA 45.848 - 12 G N 109.341 - 12 G HN 8.714 - 13 N CA 53.665 - 13 N CB 38.576 - 13 N HA 4.939 - 13 N N 122.193 - 13 N HN 9.104 - 14 I CA 63.085 - 14 I CB 37.937 - 14 I HA 3.983 - 14 I N 120.280 - 14 I HN 8.697 - 15 L CA 55.700 - 15 L CB 42.951 - 15 L HA 4.383 - 15 L N 130.943 - 15 L HN 9.673 - 16 Q CA 55.792 - 16 Q CB 34.542 - 16 Q HA 4.551 - 16 Q N 113.991 - 16 Q HN 7.568 - 17 Y CA 58.928 - 17 Y CB 41.994 - 17 Y HA 4.773 - 17 Y N 126.836 - 17 Y HN 8.570 - 18 N CA 52.450 - 18 N CB 39.259 - 18 N HA 4.944 - 18 N N 125.476 - 18 N HN 8.013 - 19 A CA 54.813 - 19 A CB 18.066 - 19 A HA 4.156 - 19 A N 121.380 - 19 A HN 8.569 - 20 A CA 55.067 - 20 A CB 17.383 - 20 A HA 4.138 - 20 A N 119.460 - 20 A HN 8.220 - 21 E CA 58.220 - 21 E CB 26.475 - 21 E HA 4.354 - 21 E N 120.007 - 21 E HN 7.893 - 22 G HA2 4.090 - 22 G HA3 4.348 - 22 G CA 48.121 - 22 G N 107.153 - 22 G HN 7.756 - 23 D CA 57.010 - 23 D CB 41.037 - 23 D HA 4.551 - 23 D N 121.648 - 23 D HN 8.286 - 24 I CA 65.451 - 24 I CB 38.371 - 24 I HA 3.836 - 24 I N 119.459 - 24 I HN 7.689 - 25 T CA 62.575 - 25 T CB 70.638 - 25 T HA 4.332 - 25 T N 107.156 - 25 T HN 8.102 - 26 G HA2 3.929 - 26 G HA3 4.215 - 26 G CA 46.028 - 26 G N 113.997 - 26 G HN 8.827 - 27 R CA 56.193 - 27 R CB 30.440 - 27 R HA 4.311 - 27 R N 122.192 - 27 R HN 7.579 - 28 D CA 50.399 - 28 D HA 4.918 - 28 D N 121.648 - 28 D HN 8.519 - 29 P CA 65.389 - 29 P CB 33.175 - 29 P HA 4.543 - 32 V CA 61.708 - 32 V HA 4.134 - 32 V N 108.791 - 32 V HN 6.985 - 33 I CA 63.263 - 33 I CB 36.525 - 33 I HA 3.391 - 33 I N 120.553 - 33 I HN 6.943 - 34 G HA2 3.660 - 34 G HA3 4.327 - 34 G CA 44.934 - 34 G N 116.453 - 34 G HN 9.085 - 35 K CA 54.855 - 35 K CB 33.722 - 35 K HA 4.445 - 35 K N 119.182 - 35 K HN 7.781 - 36 N CA 54.896 - 36 N CB 41.442 - 36 N HA 4.804 - 36 N N 120.006 - 36 N HN 9.609 - 37 F CA 62.458 - 37 F CB 40.695 - 37 F HA 3.593 - 37 F N 130.670 - 37 F HN 9.382 - 38 F CA 59.552 - 38 F CB 39.259 - 38 F HA 3.366 - 38 F N 113.442 - 38 F HN 6.258 - 39 K CA 55.661 - 39 K CB 33.517 - 39 K HA 4.174 - 39 K N 110.984 - 39 K HN 7.872 - 40 D CA 55.603 - 40 D CB 43.498 - 40 D HA 4.742 - 40 D N 114.810 - 40 D HN 7.345 - 41 V CA 64.881 - 41 V CB 33.448 - 41 V HA 3.680 - 41 V N 118.640 - 41 V HN 6.986 - 42 A CA 48.476 - 42 A HA 4.475 - 42 A N 119.187 - 42 A HN 7.899 - 43 P CA 64.740 - 43 P CB 30.782 - 43 P HA 4.333 - 44 C HA 4.890 - 44 C CA 60.297 - 44 C CB 32.354 - 44 C N 118.367 - 44 C HN 8.488 - 45 T CA 63.532 - 45 T CB 68.314 - 45 T HA 4.200 - 45 T N 116.173 - 45 T HN 8.324 - 46 D CA 53.649 - 46 D CB 38.097 - 46 D HA 4.700 - 46 D N 124.656 - 46 D HN 7.566 - 47 S CA 55.510 - 47 S HA 5.168 - 47 S N 120.554 - 47 S HN 8.364 - 48 P CA 65.400 - 48 P CB 32.423 - 49 E CA 58.539 - 49 E CB 29.757 - 49 E HA 3.960 - 49 E N 113.439 - 49 E HN 8.576 - 50 F CA 56.937 - 50 F CB 39.328 - 50 F HA 4.296 - 50 F N 118.088 - 50 F HN 7.585 - 51 Y CA 59.465 - 51 Y CB 38.576 - 51 Y HA 4.304 - 51 Y N 123.293 - 51 Y HN 8.692 - 52 G HA2 3.441 - 52 G HA3 4.048 - 52 G CA 48.118 - 52 G N 104.417 - 52 G HN 8.909 - 53 K CA 58.381 - 53 K CB 32.423 - 53 K HA 4.067 - 53 K N 120.827 - 53 K HN 6.544 - 54 F CA 61.772 - 54 F CB 38.917 - 54 F HA 4.077 - 54 F N 122.742 - 54 F HN 8.215 - 55 K CA 59.538 - 55 K CB 31.808 - 55 K HA 3.474 - 55 K N 118.360 - 55 K HN 8.511 - 56 E CA 59.153 - 56 E CB 29.825 - 56 E HA 4.005 - 56 E N 119.182 - 56 E HN 7.723 - 57 G HA2 3.569 - 57 G HA3 4.143 - 57 G CA 47.034 - 57 G N 109.340 - 57 G HN 7.970 - 58 V CA 66.048 - 58 V CB 31.739 - 58 V HA 3.364 - 58 V N 124.377 - 58 V HN 8.310 - 59 A CA 54.876 - 59 A CB 18.271 - 59 A HA 4.076 - 59 A N 120.823 - 59 A HN 7.588 - 60 S CA 59.346 - 60 S CB 64.486 - 60 S HA 4.394 - 60 S N 110.980 - 60 S HN 8.121 - 63 L CA 55.435 - 63 L CB 43.703 - 63 L HA 4.424 - 63 L N 122.464 - 63 L HN 8.039 - 64 N CA 54.288 - 64 N CB 36.730 - 64 N HA 5.447 - 64 N N 126.570 - 64 N HN 9.086 - 65 T CA 61.042 - 65 T CB 69.886 - 65 T HA 5.036 - 65 T N 119.743 - 65 T HN 9.205 - 66 M CA 54.508 - 66 M CB 36.320 - 66 M HA 5.874 - 66 M N 127.390 - 66 M HN 8.398 - 67 F CA 56.602 - 67 F CB 39.122 - 67 F HA 4.960 - 67 F N 119.992 - 67 F HN 8.667 - 68 E CA 55.438 - 68 E CB 32.286 - 68 E HA 5.288 - 68 E N 119.730 - 68 E HN 8.848 - 69 Y CA 58.638 - 69 Y CB 45.890 - 69 Y HA 4.689 - 69 Y N 125.732 - 69 Y HN 9.291 - 70 T CA 62.188 - 70 T CB 69.886 - 70 T HA 4.877 - 70 T N 118.086 - 70 T HN 7.503 - 71 F CA 52.709 - 71 F CB 38.097 - 71 F HA 5.550 - 71 F N 126.836 - 71 F HN 8.888 - 72 D CA 52.986 - 72 D CB 40.968 - 72 D HA 4.482 - 72 D N 121.370 - 72 D HN 7.799 - 73 Y CA 56.163 - 73 Y CB 40.216 - 73 Y HA 4.944 - 73 Y N 118.093 - 73 Y HN 6.327 - 74 Q CA 56.416 - 74 Q CB 25.313 - 74 Q HA 3.661 - 74 Q N 127.663 - 74 Q HN 9.423 - 75 M CA 54.362 - 75 M CB 35.499 - 75 M HA 4.550 - 75 M N 110.164 - 75 M HN 7.083 - 76 T CA 61.358 - 76 T HA 4.328 - 76 T N 119.997 - 76 T HN 8.573 - 77 P CA 64.206 - 77 P CB 31.534 - 78 T CA 62.209 - 78 T CB 72.612 - 78 T HA 4.501 - 78 T N 123.831 - 78 T HN 8.813 - 79 K CA 56.739 - 79 K CB 32.354 - 79 K HA 4.709 - 79 K N 130.654 - 79 K HN 8.953 - 80 V CA 59.035 - 80 V CB 36.115 - 80 V HA 5.163 - 80 V N 118.913 - 80 V HN 9.144 - 81 K CA 55.379 - 81 K CB 34.200 - 81 K HA 4.616 - 81 K N 121.107 - 81 K HN 9.212 - 82 V CA 60.567 - 82 V CB 33.243 - 82 V HA 4.770 - 82 V N 126.826 - 82 V HN 8.999 - 83 H CA 52.781 - 83 H CB 34.747 - 83 H HA 5.620 - 83 H N 126.833 - 83 H HN 9.122 - 84 M CA 54.020 - 84 M CB 37.003 - 84 M HA 5.944 - 84 M N 124.656 - 84 M HN 9.261 - 85 K CA 54.615 - 85 K CB 36.388 - 85 K HA 5.156 - 85 K N 121.374 - 85 K HN 9.316 - 86 K CA 57.301 - 86 K CB 33.722 - 86 K HA 4.432 - 86 K N 124.929 - 86 K HN 8.369 - 87 A CA 52.811 - 87 A CB 19.912 - 87 A HA 4.433 - 87 A N 128.202 - 87 A HN 8.445 - 92 S CA 58.052 - 92 S CB 64.827 - 92 S HA 4.556 - 92 S N 112.898 - 92 S HN 7.331 - 93 Y CA 57.840 - 93 Y CB 42.267 - 93 Y HA 4.814 - 93 Y N 117.544 - 93 Y HN 8.861 - 94 W CA 56.294 - 94 W CB 33.175 - 94 W HA 5.128 - 94 W N 122.468 - 94 W HN 9.324 - 95 V CA 61.583 - 95 V CB 34.200 - 95 V HA 4.331 - 95 V N 121.646 - 95 V HN 9.222 - 96 F CA 55.601 - 96 F CB 40.968 - 96 F HA 5.982 - 96 F N 125.479 - 96 F HN 9.289 - 97 V CA 62.150 - 97 V CB 35.773 - 97 V HA 4.756 - 97 V N 125.470 - 97 V HN 9.179 - 98 K CA 54.239 - 98 K CB 36.525 - 98 K HA 4.906 - 98 K N 124.648 - 98 K HN 8.499 - 99 R CA 58.230 - 99 R CB 30.850 - 99 R HA 4.308 - 99 R N 123.286 - 99 R HN 8.962 - 100 V CA 64.609 - 100 V HA 3.943 - 100 V N 125.747 - 100 V HN 7.557 - -S2 -1 0.463643147932 L -2 0.548103094359 A -3 0.777042685512 F -4 0.852043601652 G -5 0.881836320841 A -6 0.892253693456 I -7 0.894082402747 Q -8 0.895687001157 L -9 0.861423575003 D -10 0.839535122832 G -11 0.803952665562 D -12 0.781366836518 G -13 0.737961777889 N -14 0.734455093512 I -15 0.747700052923 L -16 0.785769434204 Q -17 0.789856821539 Y -18 0.795086004722 N -19 0.798509131977 A -20 0.819570763309 A -21 0.840797712849 E -22 0.867348153258 G -23 0.875697216419 D -24 0.854142113701 I -25 0.759488976466 T -26 0.638704975567 G -27 0.561747421461 R -28 0.575321944695 D -29 0.662154056956 P -32 0.861303750502 V -33 0.861931249364 I -34 0.832510712045 G -35 0.842195086826 K -36 0.869164954786 N -37 0.91719591967 F -38 0.918957502021 F -39 0.896491718036 K -40 0.879545616327 D -41 0.860254343027 V -42 0.846322315155 A -43 0.81519349874 P -44 0.79280911683 C -45 0.78279123705 T -46 0.797356931145 D -47 0.828263392937 S -48 0.847186767585 P -49 0.836177429654 E -50 0.816763368999 F -51 0.807986511621 Y -52 0.832559221242 G -53 0.860281981659 K -54 0.890592525264 F -55 0.890880109494 K -56 0.886810985375 E -57 0.879796974277 G -58 0.879134180951 V -59 0.832736150834 A -60 0.699744802956 S -63 0.657367879528 L -64 0.82749676276 N -65 0.885674715478 T -66 0.906412888721 M -67 0.885903056337 F -68 0.87255281223 E -69 0.873962287296 Y -70 0.885449681801 T -71 0.900139692693 F -72 0.876108472977 D -73 0.870945642419 Y -74 0.853754703602 Q -75 0.848716684323 M -76 0.828819388686 T -77 0.812001178293 P -78 0.831875094436 T -79 0.85608560231 K -80 0.895491204288 V -81 0.901792150436 K -82 0.917719699863 V -83 0.925441497338 H -84 0.923022331858 M -85 0.86819137298 K -86 0.691400200744 K -87 0.549693121841 A -92 0.784709063435 S -93 0.817229977346 Y -94 0.859291419622 W -95 0.885559821992 V -96 0.910017697199 F -97 0.893768088783 V -98 0.870736733909 K -99 0.827644497236 R -100 0.812843816336 V - -pH -7.00 diff --git a/train_model/shifts/6332.tab b/train_model/shifts/6332.tab deleted file mode 100644 index 00e2d52..0000000 --- a/train_model/shifts/6332.tab +++ /dev/null @@ -1,1112 +0,0 @@ -REMARK 4 T N 113.190 36.537 21.185 -REMARK 4 T HN 7.940 36.537 21.185 -REMARK 4 T CA 62.100 36.537 21.185 -REMARK 4 T HA 4.283 36.537 21.185 -REMARK 4 T CB 69.531 36.537 21.185 -REMARK 4 T C 174.997 36.537 21.185 -REMARK 49 A N 120.410 34.197 21.185 -REMARK 49 A HN 7.287 34.197 21.185 -REMARK 49 A CA 53.100 34.197 21.185 -REMARK 49 A HA 4.204 34.197 21.185 -REMARK 49 A CB 19.000 34.197 21.185 -REMARK 49 A C 176.797 34.197 21.185 -REMARK 52 S N 118.540 43.763 21.185 -REMARK 52 S HN 8.564 43.763 21.185 -REMARK 52 S CA 60.744 43.763 21.185 -REMARK 52 S HA 4.404 43.763 21.185 -REMARK 52 S CB 63.000 43.763 21.185 -REMARK 52 S C 175.897 43.763 21.185 -REMARK 53 L N 121.440 43.233 21.185 -REMARK 53 L HN 7.733 43.233 21.185 -REMARK 53 L CA 55.100 43.233 21.185 -REMARK 53 L HA 4.377 43.233 21.185 -REMARK 53 L CB 41.840 43.233 21.185 -REMARK 53 L CG 26.420 43.233 21.185 -REMARK 53 L C 178.627 43.233 21.185 - -DATA SEQUENCE MSATRANKDI FTLFDKKGQG AIAKDSLGDY LRAIGYNPTN QLVQDIINAD -DATA SEQUENCE SSLRDASSLT LDQITGLIEV NEKELDATTK AKTEDFVKAF QVFDKESTGK -DATA SEQUENCE VSVGDLRYML TGLGEKLTDA EVDELLKGVE VDSNGEIDYK KFIEDVLRQ - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 S N 126.860 - 2 S HN 8.259 - 2 S CA 58.300 - 2 S HA 4.406 - 2 S CB 63.700 - 2 S C 174.497 - 3 A HN 8.341 - 3 A CA 52.700 - 3 A HA 4.390 - 3 A CB 18.900 - 3 A C 178.107 - 5 R N 122.640 - 5 R HN 8.151 - 5 R CA 56.800 - 5 R HA 4.240 - 5 R CB 29.900 - 5 R CG 27.070 - 5 R C 176.497 - 6 A N 123.190 - 6 A HN 8.187 - 6 A CA 53.200 - 6 A HA 4.228 - 6 A CB 18.500 - 6 A C 177.767 - 7 N N 119.120 - 7 N HN 7.893 - 7 N CA 54.542 - 7 N HA 4.598 - 7 N CB 38.420 - 7 N CG 175.160 - 7 N C 177.767 - 8 K CA 59.066 - 8 K HA 4.134 - 8 K CB 31.900 - 8 K CG 25.070 - 8 K C 177.497 - 9 D N 121.980 - 9 D HN 8.185 - 9 D CA 57.000 - 9 D HA 4.556 - 9 D CB 39.930 - 9 D CG 179.180 - 9 D C 179.167 - 10 I N 121.420 - 10 I HN 8.089 - 10 I CA 63.600 - 10 I HA 3.950 - 10 I CB 37.010 - 10 I C 177.797 - 11 F N 122.650 - 11 F HN 8.154 - 11 F CA 63.000 - 11 F HA 4.078 - 11 F CB 39.330 - 11 F C 177.097 - 12 T N 113.450 - 12 T HN 8.150 - 12 T CA 66.100 - 12 T HA 3.965 - 12 T CB 68.945 - 12 T C 175.897 - 13 L N 120.930 - 13 L HN 7.397 - 13 L CA 57.100 - 13 L HA 3.996 - 13 L CB 41.195 - 13 L CG 26.357 - 13 L C 178.597 - 14 F N 116.830 - 14 F HN 7.607 - 14 F CA 59.400 - 14 F HA 4.231 - 14 F CB 40.200 - 14 F C 175.797 - 15 D N 123.380 - 15 D HN 7.698 - 15 D CA 51.900 - 15 D HA 4.771 - 15 D CB 39.050 - 15 D CG 180.200 - 15 D C 176.797 - 16 K N 123.460 - 16 K HN 7.806 - 16 K CA 58.500 - 16 K HA 4.075 - 16 K CB 32.050 - 16 K CG 24.890 - 16 K C 178.697 - 17 K N 116.300 - 17 K HN 8.576 - 17 K CA 55.700 - 17 K HA 4.402 - 17 K CB 31.800 - 17 K CG 25.170 - 17 K C 177.197 - 18 G N 111.610 - 18 G HN 7.830 - 18 G CA 47.180 - 18 G HA3 3.800 - 18 G HA2 3.800 - 18 G C 175.797 - 19 Q N 120.640 - 19 Q HN 9.507 - 19 Q CA 55.500 - 19 Q HA 4.401 - 19 Q CB 30.100 - 19 Q CG 34.130 - 19 Q C 177.197 - 20 G N 114.810 - 20 G HN 10.760 - 20 G CA 45.499 - 20 G HA3 4.140 - 20 G HA2 3.656 - 20 G C 173.497 - 21 A N 121.500 - 21 A HN 7.356 - 21 A CA 51.200 - 21 A HA 5.045 - 21 A CB 22.104 - 21 A C 175.297 - 22 I N 113.440 - 22 I HN 8.535 - 22 I CA 58.400 - 22 I HA 4.658 - 22 I CB 41.160 - 22 I C 174.997 - 23 A N 125.890 - 23 A HN 8.547 - 23 A CA 52.400 - 23 A HA 4.345 - 23 A CB 18.400 - 23 A C 179.597 - 24 K N 124.880 - 24 K HN 8.224 - 24 K CA 60.300 - 24 K HA 3.728 - 24 K CB 31.750 - 24 K CG 24.700 - 24 K C 178.297 - 25 D N 115.660 - 25 D HN 8.408 - 25 D CA 55.700 - 25 D HA 4.517 - 25 D CB 40.030 - 25 D CG 179.730 - 25 D C 177.297 - 26 S N 115.840 - 26 S HN 7.972 - 26 S CA 59.000 - 26 S HA 4.822 - 26 S CB 64.300 - 26 S C 173.797 - 27 L N 122.810 - 27 L HN 7.646 - 27 L CA 58.333 - 27 L HA 3.894 - 27 L CB 40.943 - 27 L CG 26.760 - 27 L C 177.907 - 28 G N 107.120 - 28 G HN 8.895 - 28 G CA 47.950 - 28 G HA3 3.389 - 28 G HA2 3.892 - 28 G C 174.797 - 29 D N 121.430 - 29 D HN 7.895 - 29 D CA 57.061 - 29 D HA 4.420 - 29 D CB 39.800 - 29 D C 179.057 - 30 Y N 124.250 - 30 Y HN 8.089 - 30 Y CA 61.900 - 30 Y HA 3.468 - 30 Y CB 37.490 - 30 Y C 176.027 - 31 L N 117.440 - 31 L HN 8.512 - 31 L CA 57.300 - 31 L HA 3.937 - 31 L CB 41.280 - 31 L CG 25.810 - 31 L C 178.897 - 32 R N 118.160 - 32 R HN 8.033 - 32 R CA 57.600 - 32 R HA 5.018 - 32 R CB 30.510 - 32 R CG 30.195 - 32 R C 180.497 - 33 A N 125.220 - 33 A HN 8.000 - 33 A CA 54.500 - 33 A HA 4.207 - 33 A CB 18.500 - 33 A C 179.597 - 34 I N 109.000 - 34 I HN 7.229 - 34 I CA 61.400 - 34 I HA 4.295 - 34 I CB 36.800 - 34 I C 176.097 - 35 G N 107.380 - 35 G HN 7.290 - 35 G CA 45.181 - 35 G HA3 4.126 - 35 G HA2 3.483 - 35 G C 174.797 - 36 Y N 119.050 - 36 Y HN 7.844 - 36 Y CA 56.940 - 36 Y HA 4.687 - 36 Y CB 39.130 - 36 Y C 173.297 - 37 N N 114.770 - 37 N HN 8.275 - 37 N CA 51.400 - 37 N HA 5.330 - 37 N CB 39.320 - 37 N CG 177.990 - 37 N C 172.097 - 38 P CA 62.300 - 38 P HA 4.734 - 38 P CB 32.000 - 38 P CG 26.296 - 38 P C 177.387 - 39 T N 112.470 - 39 T HN 7.798 - 39 T CA 60.400 - 39 T HA 4.432 - 39 T CB 70.638 - 39 T C 175.497 - 40 N N 120.830 - 40 N HN 9.061 - 40 N CA 55.969 - 40 N HA 4.376 - 40 N CB 37.035 - 40 N CG 175.960 - 40 N C 178.147 - 41 Q CA 58.500 - 41 Q HA 3.855 - 41 Q CB 28.130 - 41 Q CG 33.350 - 41 Q C 176.597 - 42 L N 121.390 - 42 L HN 7.580 - 42 L CA 57.800 - 42 L HA 4.203 - 42 L CB 40.720 - 42 L CG 27.270 - 42 L C 178.297 - 43 V N 117.080 - 43 V HN 7.466 - 43 V CA 67.400 - 43 V HA 3.189 - 43 V CB 30.971 - 43 V C 176.897 - 44 Q N 116.940 - 44 Q HN 7.698 - 44 Q CA 58.400 - 44 Q HA 3.886 - 44 Q CB 28.000 - 44 Q CG 33.750 - 44 Q C 178.127 - 45 D N 121.330 - 45 D HN 8.541 - 45 D CA 57.400 - 45 D HA 4.337 - 45 D CB 39.710 - 45 D CG 179.110 - 45 D C 179.947 - 46 I N 120.260 - 46 I HN 8.328 - 46 I CA 65.400 - 46 I HA 3.802 - 46 I CB 37.500 - 46 I C 178.197 - 47 I N 120.300 - 47 I HN 7.616 - 47 I CA 64.000 - 47 I HA 3.699 - 47 I CB 37.740 - 47 I C 177.197 - 48 N N 115.320 - 48 N HN 8.239 - 48 N CA 54.500 - 48 N HA 4.391 - 48 N CB 38.100 - 48 N CG 176.470 - 48 N C 176.697 - 50 D N 118.970 - 50 D HN 7.329 - 50 D CA 52.300 - 50 D HA 4.912 - 50 D CB 42.500 - 50 D CG 179.820 - 50 D C 176.397 - 51 S N 122.570 - 51 S HN 8.902 - 51 S CA 61.410 - 51 S HA 4.002 - 51 S CB 62.581 - 51 S C 175.797 - 54 R N 121.250 - 54 R HN 7.830 - 54 R CA 59.600 - 54 R HA 3.846 - 54 R CB 30.351 - 54 R CG 26.600 - 54 R C 177.097 - 55 D N 115.900 - 55 D HN 7.904 - 55 D CA 53.800 - 55 D HA 4.757 - 55 D CB 40.960 - 55 D CG 180.250 - 55 D C 175.897 - 56 A N 124.280 - 56 A HN 7.224 - 56 A CA 52.100 - 56 A HA 4.466 - 56 A CB 19.500 - 56 A C 177.597 - 57 S CA 59.000 - 57 S HA 4.638 - 57 S CB 63.800 - 57 S C 175.007 - 58 S N 118.290 - 58 S HN 7.896 - 58 S CA 56.700 - 58 S HA 5.077 - 58 S CB 65.300 - 58 S C 171.577 - 59 L N 119.720 - 59 L HN 9.102 - 59 L CA 52.900 - 59 L HA 5.210 - 59 L CB 45.890 - 59 L CG 27.230 - 59 L C 176.397 - 60 T N 113.630 - 60 T HN 8.847 - 60 T CA 60.000 - 60 T HA 4.860 - 60 T CB 70.980 - 60 T C 175.097 - 61 L N 122.990 - 61 L HN 8.186 - 61 L CA 57.900 - 61 L HA 3.513 - 61 L CB 39.400 - 61 L CG 26.284 - 61 L C 179.297 - 62 D N 119.980 - 62 D HN 8.331 - 62 D CA 57.200 - 62 D HA 4.297 - 62 D CB 40.070 - 62 D CG 179.060 - 62 D C 179.497 - 63 Q N 120.440 - 63 Q HN 7.629 - 63 Q CA 58.500 - 63 Q HA 3.994 - 63 Q CB 28.250 - 63 Q CG 33.760 - 63 Q C 179.737 - 64 I N 121.830 - 64 I HN 8.255 - 64 I CA 65.600 - 64 I HA 3.524 - 64 I CB 37.962 - 64 I C 176.997 - 65 T N 117.930 - 65 T HN 8.826 - 65 T CA 67.200 - 65 T HA 3.777 - 65 T CB 68.235 - 65 T C 176.797 - 66 G N 108.460 - 66 G HN 7.698 - 66 G CA 47.100 - 66 G HA3 3.841 - 66 G HA2 3.841 - 66 G C 175.397 - 67 L N 122.760 - 67 L HN 7.703 - 67 L CA 57.600 - 67 L HA 4.117 - 67 L CB 41.750 - 67 L CG 25.863 - 67 L C 180.317 - 68 I N 123.150 - 68 I HN 8.333 - 68 I CA 65.530 - 68 I HA 3.306 - 68 I CB 37.760 - 68 I C 176.757 - 69 E N 117.800 - 69 E HN 7.765 - 69 E CA 59.700 - 69 E HA 3.958 - 69 E CB 29.516 - 69 E CG 36.375 - 69 E C 180.557 - 70 V N 116.510 - 70 V HN 7.830 - 70 V CA 65.150 - 70 V HA 3.877 - 70 V CB 32.310 - 70 V C 177.247 - 71 N N 116.920 - 71 N HN 7.302 - 71 N CA 53.200 - 71 N HA 5.120 - 71 N CB 39.400 - 71 N CG 177.410 - 71 N C 174.897 - 72 E N 123.380 - 72 E HN 7.042 - 72 E CA 61.300 - 72 E HA 3.603 - 72 E CB 30.060 - 72 E CG 36.008 - 72 E C 177.677 - 73 K N 118.270 - 73 K HN 8.374 - 73 K CA 59.600 - 73 K HA 4.087 - 73 K CB 31.480 - 73 K CG 24.820 - 73 K C 179.897 - 74 E N 120.390 - 74 E HN 8.269 - 74 E CA 59.500 - 74 E HA 4.058 - 74 E CB 28.800 - 74 E CG 37.205 - 74 E C 179.767 - 75 L N 119.380 - 75 L HN 8.016 - 75 L CA 57.100 - 75 L HA 3.862 - 75 L CB 39.840 - 75 L CG 26.290 - 75 L C 180.097 - 76 D N 124.530 - 76 D HN 9.299 - 76 D CA 57.200 - 76 D HA 4.675 - 76 D CB 40.460 - 76 D CG 178.800 - 76 D C 178.797 - 77 A N 121.410 - 77 A HN 7.574 - 77 A CA 54.200 - 77 A HA 4.262 - 77 A CB 18.100 - 77 A C 178.997 - 78 T N 108.720 - 78 T HN 7.731 - 78 T CA 62.800 - 78 T HA 4.494 - 78 T CB 69.353 - 78 T C 175.497 - 79 T N 115.200 - 79 T HN 7.689 - 79 T CA 62.500 - 79 T HA 4.405 - 79 T CB 69.739 - 79 T C 174.597 - 80 K N 123.140 - 80 K HN 7.865 - 80 K CA 56.200 - 80 K HA 4.360 - 80 K CB 32.800 - 80 K CG 24.660 - 80 K C 176.547 - 81 A N 125.380 - 81 A HN 8.255 - 81 A CA 52.700 - 81 A HA 4.281 - 81 A CB 19.000 - 81 A C 177.897 - 82 K N 121.060 - 82 K HN 8.359 - 82 K CA 56.200 - 82 K HA 4.408 - 82 K CB 32.600 - 82 K CG 24.660 - 82 K C 177.617 - 83 T N 117.020 - 83 T HN 8.213 - 83 T CA 64.640 - 83 T HA 4.082 - 83 T CB 69.005 - 83 T C 175.627 - 84 E N 122.030 - 84 E HN 8.631 - 84 E CA 58.200 - 84 E HA 4.141 - 84 E CB 29.460 - 84 E CG 36.190 - 84 E C 177.487 - 85 D N 120.710 - 85 D HN 7.947 - 85 D CA 55.700 - 85 D HA 4.505 - 85 D CB 40.129 - 85 D CG 179.790 - 85 D C 178.197 - 86 F N 121.770 - 86 F HN 7.972 - 86 F CA 60.100 - 86 F HA 4.384 - 86 F CB 39.240 - 86 F C 177.097 - 87 V N 119.360 - 87 V HN 8.172 - 87 V CA 66.900 - 87 V HA 3.690 - 87 V CB 31.640 - 87 V C 178.197 - 88 K N 119.590 - 88 K HN 7.820 - 88 K CA 58.800 - 88 K HA 4.114 - 88 K CB 31.900 - 88 K CG 25.070 - 88 K C 178.597 - 89 A N 121.680 - 89 A HN 7.495 - 89 A CA 54.400 - 89 A HA 4.113 - 89 A CB 18.100 - 89 A C 179.597 - 90 F N 115.920 - 90 F HN 7.762 - 90 F CA 60.800 - 90 F HA 4.156 - 90 F CB 38.490 - 90 F C 177.797 - 91 Q N 119.130 - 91 Q HN 7.987 - 91 Q CA 58.600 - 91 Q HA 4.021 - 91 Q CB 28.100 - 91 Q CG 34.560 - 91 Q C 177.797 - 92 V N 117.470 - 92 V HN 7.135 - 92 V CA 64.500 - 92 V HA 3.650 - 92 V CB 31.634 - 92 V C 176.597 - 93 F N 118.110 - 93 F HN 7.194 - 93 F CA 58.300 - 93 F HA 4.540 - 93 F CB 39.880 - 93 F C 175.497 - 94 D N 121.430 - 94 D HN 7.895 - 94 D CA 52.100 - 94 D HA 5.161 - 94 D CB 39.990 - 94 D CG 181.050 - 94 D C 176.797 - 95 K N 124.280 - 95 K HN 8.234 - 95 K CA 59.000 - 95 K HA 4.127 - 95 K CB 32.200 - 95 K CG 24.900 - 95 K C 178.497 - 96 E N 116.910 - 96 E HN 8.775 - 96 E CA 55.500 - 96 E HA 4.498 - 96 E CB 28.970 - 96 E CG 36.300 - 96 E C 175.697 - 97 S N 115.330 - 97 S HN 7.923 - 97 S CA 58.740 - 97 S HA 4.132 - 97 S CB 61.000 - 97 S C 175.297 - 98 T N 114.770 - 98 T HN 9.825 - 98 T CA 62.400 - 98 T HA 4.304 - 98 T CB 70.631 - 98 T C 177.297 - 99 G N 113.310 - 99 G HN 10.040 - 99 G CA 45.095 - 99 G HA3 3.977 - 99 G HA2 3.057 - 99 G C 172.997 - 100 K N 120.940 - 100 K HN 7.885 - 100 K CA 53.800 - 100 K HA 5.531 - 100 K CB 36.280 - 100 K CG 24.700 - 100 K C 175.797 - 101 V N 112.550 - 101 V HN 8.348 - 101 V CA 58.600 - 101 V HA 4.877 - 101 V CB 36.165 - 101 V C 174.397 - 102 S N 119.960 - 102 S HN 9.327 - 102 S CA 57.800 - 102 S HA 4.689 - 102 S CB 64.380 - 102 S C 175.497 - 103 V N 121.610 - 103 V HN 8.237 - 103 V CA 66.100 - 103 V HA 3.580 - 103 V CB 31.565 - 103 V C 177.597 - 104 G N 108.060 - 104 G HN 8.474 - 104 G CA 46.750 - 104 G HA3 3.661 - 104 G HA2 3.774 - 104 G C 176.597 - 105 D N 124.290 - 105 D HN 7.649 - 105 D CA 56.700 - 105 D HA 4.384 - 105 D CB 39.590 - 105 D CG 178.580 - 105 D C 177.797 - 106 L N 122.370 - 106 L HN 7.995 - 106 L CA 58.230 - 106 L HA 3.920 - 106 L CB 41.000 - 106 L CG 26.858 - 106 L C 178.097 - 107 R N 118.180 - 107 R HN 8.347 - 107 R CA 60.500 - 107 R HA 3.667 - 107 R CB 29.657 - 107 R CG 28.470 - 107 R C 178.597 - 108 Y N 120.510 - 108 Y HN 7.727 - 108 Y CA 60.800 - 108 Y HA 4.183 - 108 Y CB 37.840 - 108 Y C 178.297 - 109 M N 120.770 - 109 M HN 8.175 - 109 M CA 58.200 - 109 M HA 3.822 - 109 M CB 32.360 - 109 M CG 32.030 - 109 M C 178.697 - 110 L N 117.810 - 110 L HN 8.153 - 110 L CA 57.100 - 110 L HA 4.124 - 110 L CB 42.350 - 110 L CG 26.720 - 110 L C 178.697 - 111 T N 110.670 - 111 T HN 7.829 - 111 T CA 63.800 - 111 T HA 4.371 - 111 T CB 69.736 - 111 T C 176.397 - 112 G N 110.180 - 112 G HN 7.728 - 112 G CA 45.330 - 112 G HA3 4.063 - 112 G HA2 3.584 - 112 G C 174.397 - 113 L N 121.190 - 113 L HN 7.438 - 113 L CA 55.000 - 113 L HA 4.364 - 113 L CB 42.520 - 113 L CG 26.230 - 113 L C 177.697 - 114 G N 108.680 - 114 G HN 8.222 - 114 G CA 45.900 - 114 G HA3 3.862 - 114 G HA2 3.788 - 114 G C 174.597 - 115 E N 122.350 - 115 E HN 8.157 - 115 E CA 56.500 - 115 E HA 4.250 - 115 E CB 29.400 - 115 E CG 36.180 - 115 E C 175.997 - 116 K N 120.180 - 116 K HN 8.104 - 116 K CA 56.700 - 116 K HA 4.094 - 116 K CB 31.130 - 116 K CG 24.600 - 116 K C 175.997 - 117 L N 122.940 - 117 L HN 7.892 - 117 L CA 54.200 - 117 L HA 4.611 - 117 L CB 43.860 - 117 L CG 27.204 - 117 L C 177.597 - 118 T N 113.630 - 118 T HN 8.872 - 118 T CA 60.400 - 118 T HA 4.477 - 118 T CB 71.100 - 118 T C 175.397 - 119 D N 121.420 - 119 D HN 8.676 - 119 D CA 57.900 - 119 D HA 4.224 - 119 D CB 40.069 - 119 D CG 179.800 - 119 D C 177.997 - 120 A N 121.060 - 120 A HN 8.155 - 120 A CA 54.600 - 120 A HA 4.183 - 120 A CB 18.100 - 120 A C 180.897 - 121 E N 120.010 - 121 E HN 7.679 - 121 E CA 58.900 - 121 E HA 4.018 - 121 E CB 30.330 - 121 E CG 37.731 - 121 E C 179.897 - 122 V N 122.370 - 122 V HN 8.210 - 122 V CA 67.200 - 122 V HA 3.487 - 122 V CB 31.290 - 122 V C 177.197 - 123 D N 119.790 - 123 D HN 8.266 - 123 D CA 57.500 - 123 D HA 4.256 - 123 D CB 39.700 - 123 D CG 179.800 - 123 D C 179.397 - 124 E N 118.890 - 124 E HN 7.477 - 124 E CA 58.900 - 124 E HA 4.042 - 124 E CB 29.290 - 124 E CG 35.510 - 124 E C 179.347 - 125 L N 121.100 - 125 L HN 7.782 - 125 L CA 57.400 - 125 L HA 4.116 - 125 L CB 42.370 - 125 L CG 26.633 - 125 L C 178.997 - 126 L N 116.510 - 126 L HN 7.830 - 126 L CA 55.500 - 126 L HA 4.169 - 126 L CB 41.560 - 126 L CG 27.140 - 126 L C 178.497 - 127 K N 121.500 - 127 K HN 7.356 - 127 K CA 58.800 - 127 K HA 4.082 - 127 K CB 31.700 - 127 K CG 25.070 - 127 K C 177.897 - 128 G N 109.430 - 128 G HN 8.288 - 128 G CA 44.900 - 128 G HA3 3.832 - 128 G HA2 4.028 - 128 G C 174.097 - 129 V N 120.960 - 129 V HN 7.321 - 129 V CA 61.400 - 129 V HA 4.166 - 129 V CB 32.750 - 129 V C 174.997 - 130 E N 128.100 - 130 E HN 8.590 - 130 E CA 56.400 - 130 E HA 4.271 - 130 E CB 29.800 - 130 E CG 36.180 - 130 E C 175.097 - 131 V N 126.170 - 131 V HN 8.204 - 131 V CA 60.659 - 131 V HA 4.296 - 131 V CB 33.130 - 131 V C 176.397 - 132 D N 127.070 - 132 D HN 8.726 - 132 D CA 52.800 - 132 D HA 4.701 - 132 D CB 41.090 - 132 D CG 179.720 - 132 D C 178.697 - 133 S N 113.910 - 133 S HN 8.353 - 133 S CA 60.780 - 133 S HA 4.201 - 133 S CB 62.950 - 133 S C 175.097 - 134 N N 120.000 - 134 N HN 8.392 - 134 N CA 52.400 - 134 N HA 4.957 - 134 N CB 39.020 - 134 N CG 177.520 - 134 N C 175.597 - 135 G N 110.170 - 135 G HN 8.334 - 135 G CA 45.760 - 135 G HA3 3.560 - 135 G HA2 4.076 - 135 G C 174.197 - 136 E N 119.850 - 136 E HN 8.227 - 136 E CA 55.000 - 136 E HA 4.931 - 136 E CB 32.980 - 136 E CG 36.840 - 136 E C 175.197 - 137 I N 117.200 - 137 I HN 8.920 - 137 I CA 58.700 - 137 I HA 4.504 - 137 I CB 42.460 - 137 I C 174.797 - 138 D N 124.120 - 138 D HN 8.427 - 138 D CA 52.600 - 138 D HA 4.823 - 138 D CB 40.790 - 138 D CG 179.300 - 138 D C 176.597 - 139 Y N 126.140 - 139 Y HN 7.466 - 139 Y CA 59.400 - 139 Y HA 4.194 - 139 Y CB 36.700 - 139 Y C 176.397 - 140 K N 126.110 - 140 K HN 8.120 - 140 K CA 60.500 - 140 K HA 3.961 - 140 K CB 31.085 - 140 K CG 25.780 - 140 K C 178.897 - 141 K N 120.760 - 141 K HN 7.695 - 141 K CA 58.600 - 141 K HA 4.019 - 141 K CB 32.150 - 141 K CG 24.890 - 141 K C 177.797 - 142 F N 119.440 - 142 F HN 7.681 - 142 F CA 61.300 - 142 F HA 4.240 - 142 F CB 39.480 - 142 F C 177.197 - 143 I N 120.000 - 143 I HN 8.411 - 143 I CA 65.000 - 143 I HA 3.371 - 143 I CB 38.220 - 143 I C 176.897 - 144 E N 117.570 - 144 E HN 7.613 - 144 E CA 59.000 - 144 E HA 3.924 - 144 E CB 29.720 - 144 E CG 36.130 - 144 E C 178.197 - 145 D N 116.940 - 145 D HN 8.388 - 145 D CA 56.000 - 145 D HA 4.522 - 145 D CB 40.960 - 145 D CG 179.020 - 145 D C 177.797 - 146 V N 118.450 - 146 V HN 7.751 - 146 V CA 64.100 - 146 V HA 3.918 - 146 V CB 32.310 - 146 V C 176.897 - 147 L N 118.450 - 147 L HN 7.286 - 147 L CA 56.000 - 147 L HA 4.132 - 147 L CB 41.430 - 147 L CG 26.270 - 147 L C 177.397 - 148 R N 118.600 - 148 R HN 7.532 - 148 R CA 56.100 - 148 R HA 4.265 - 148 R CB 29.427 - 148 R CG 27.065 - 148 R C 175.297 - 149 Q N 125.920 - 149 Q HN 7.527 - 149 Q CA 57.000 - 149 Q HA 4.130 - 149 Q CB 30.300 - 149 Q CG 34.180 - 149 Q C 180.597 - -S2 -2 0.374909534942 S -3 0.402506656933 A -5 0.523453086021 R -6 0.60861782686 A -7 0.735406211886 N -8 0.813059995502 K -9 0.866999566663 D -10 0.871944403129 I -11 0.879262308463 F -12 0.860386252677 T -13 0.83357415345 L -14 0.805174710688 F -15 0.782256302134 D -16 0.780174579724 K -17 0.76122738321 K -18 0.766319694874 G -19 0.77878256694 Q -20 0.82706557132 G -21 0.859213872743 A -22 0.872795972518 I -23 0.86594533117 A -24 0.861049938359 K -25 0.847373099866 D -26 0.825158291511 S -27 0.83132180511 L -28 0.852385890987 G -29 0.891499519614 D -30 0.899455742395 Y -31 0.891769778729 L -32 0.875318392664 R -33 0.837882542769 A -34 0.811844847801 I -35 0.788387071231 G -36 0.781641292128 Y -37 0.764631744447 N -38 0.770384394384 P -39 0.78809164197 T -40 0.826361255242 N -41 0.852368224295 Q -42 0.87545437729 L -43 0.898417236324 V -44 0.909008103429 Q -45 0.910394006287 D -46 0.89261696489 I -47 0.873662643355 I -48 0.846559015682 N -50 0.835147374534 D -51 0.854256480322 S -54 0.827838985027 R -55 0.759009776981 D -56 0.744180632509 A -57 0.769002717278 S -58 0.84602801199 S -59 0.883035279654 L -60 0.892859288526 T -61 0.899571060569 L -62 0.904209687576 D -63 0.905312959432 Q -64 0.892851753444 I -65 0.879801325788 T -66 0.863109797011 G -67 0.873907038961 L -68 0.886992248621 I -69 0.898407886938 E -70 0.888942156423 V -71 0.884994072936 N -72 0.895436431665 E -73 0.901638986896 K -74 0.906419213198 E -75 0.895542882701 L -76 0.872758700365 D -77 0.764120170005 A -78 0.611696224787 T -79 0.446210703725 T -80 0.346033461829 K -81 0.379049808469 A -82 0.500821329177 K -83 0.726604350698 T -84 0.811893906945 E -85 0.854297797175 D -86 0.856934665451 F -87 0.868174104741 V -88 0.867778598818 K -89 0.871747675275 A -90 0.869246479625 F -91 0.849060680109 Q -92 0.821826059227 V -93 0.797250086361 F -94 0.786520611905 D -95 0.767983588975 K -96 0.738403024511 E -97 0.740100886916 S -98 0.775893656395 T -99 0.844291627355 G -100 0.882492287805 K -101 0.888750832457 V -102 0.856760372861 S -103 0.851465440154 V -104 0.850670604887 G -105 0.881763874999 D -106 0.884012359696 L -107 0.893179951231 R -108 0.881379666319 Y -109 0.863881411802 M -110 0.803209962328 L -111 0.717240695394 T -112 0.599730858643 G -113 0.517369161398 L -114 0.489654003647 G -115 0.524033601871 E -116 0.595576263109 K -117 0.693633223045 L -118 0.785805965194 T -119 0.868611397128 D -120 0.88816362716 A -121 0.904522903524 E -122 0.909131683949 V -123 0.911837765354 D -124 0.88221384652 E -125 0.838166934346 L -126 0.764092062362 L -127 0.719787171762 K -128 0.658764270427 G -129 0.669810876728 V -130 0.688955535755 E -131 0.75558055774 V -132 0.765030353493 D -133 0.730744569554 S -134 0.69865289516 N -135 0.714129460992 G -136 0.766492256561 E -137 0.814533199158 I -138 0.821442421235 D -139 0.829518550923 Y -140 0.846302003933 K -141 0.860709621457 K -142 0.875555725065 F -143 0.885261458178 I -144 0.885505676778 E -145 0.858878581566 D -146 0.797907080887 V -147 0.727074537158 L -148 0.674082291507 R -149 0.651296110447 Q - -pH -6.90 diff --git a/train_model/shifts/6334.tab b/train_model/shifts/6334.tab deleted file mode 100644 index 86a0c4a..0000000 --- a/train_model/shifts/6334.tab +++ /dev/null @@ -1,960 +0,0 @@ -REMARK 70 K HN 7.531 76.787 43.540 -REMARK 70 K N 117.357 76.787 43.540 -REMARK 70 K CA 58.620 76.787 43.540 -REMARK 70 K HA 4.103 76.787 43.540 -REMARK 70 K C 178.016 76.787 43.540 -REMARK 70 K CB 32.097 76.787 43.540 -REMARK 70 K CG 24.989 76.787 43.540 -REMARK 71 T HN 7.568 80.623 43.540 -REMARK 71 T N 107.764 80.623 43.540 -REMARK 71 T CA 69.339 80.623 43.540 -REMARK 71 T HA 4.364 80.623 43.540 -REMARK 71 T C 176.467 80.623 43.540 -REMARK 71 T CB 62.339 80.623 43.540 -REMARK 72 G HN 8.089 72.187 43.540 -REMARK 72 G N 110.077 72.187 43.540 -REMARK 72 G CA 45.778 72.187 43.540 -REMARK 72 G HA2 4.135 72.187 43.540 -REMARK 72 G HA3 3.797 72.187 43.540 -REMARK 72 G C 173.343 72.187 43.540 -REMARK 113 S HN 8.179 91.963 43.540 -REMARK 113 S N 115.808 91.963 43.540 -REMARK 113 S CA 63.396 91.963 43.540 -REMARK 113 S HA 4.285 91.963 43.540 -REMARK 113 S C 174.921 91.963 43.540 -REMARK 113 S CB 57.166 91.963 43.540 -REMARK 114 V HN 7.516 100.380 43.540 -REMARK 114 V N 121.556 100.380 43.540 -REMARK 114 V CA 62.331 100.380 43.540 -REMARK 114 V HA 4.029 100.380 43.540 -REMARK 114 V C 175.883 100.380 43.540 -REMARK 114 V CB 32.440 100.380 43.540 -REMARK 115 G HN 7.943 99.680 43.540 -REMARK 115 G N 109.913 99.680 43.540 -REMARK 115 G CA 44.493 99.680 43.540 -REMARK 115 G HA2 4.245 99.680 43.540 -REMARK 115 G HA3 3.703 99.680 43.540 -REMARK 115 G C 174.214 99.680 43.540 -REMARK 116 G HN 8.437 81.173 43.540 -REMARK 116 G N 110.211 81.173 43.540 -REMARK 116 G CA 44.713 81.173 43.540 -REMARK 135 K HN 8.623 73.270 43.540 -REMARK 135 K N 126.827 73.270 43.540 -REMARK 135 K CA 55.836 73.270 43.540 -REMARK 135 K HA 4.333 73.270 43.540 -REMARK 135 K C 177.334 73.270 43.540 -REMARK 135 K CB 32.717 73.270 43.540 -REMARK 135 K CG 24.828 73.270 43.540 -REMARK 136 S HN 8.718 91.400 43.540 -REMARK 136 S N 119.152 91.400 43.540 -REMARK 136 S CA 58.537 91.400 43.540 -REMARK 136 S HA 4.435 91.400 43.540 -REMARK 136 S C 173.816 91.400 43.540 -REMARK 136 S CB 63.947 91.400 43.540 - -DATA SEQUENCE FNKKADENKV KGEAFLTENK NKPGVVVLPS GLQYKVINSG NGVKPGKSDT -DATA SEQUENCE VTVEYTGRLI DGTVFDSTEK TGKPATFQVS QVIPGWTEAL QLMPAGSTWE -DATA SEQUENCE IYVPSGLAYG PRSVGGPIGP NETLIFKIHL ISVKKSS - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 N CA 52.846 - 2 N HA 4.779 - 2 N C 175.036 - 2 N CB 38.752 - 3 K HN 8.695 - 3 K N 123.922 - 3 K CA 57.548 - 3 K HA 4.253 - 3 K C 177.472 - 3 K CB 32.811 - 3 K CG 25.080 - 4 K HN 8.413 - 4 K N 121.576 - 4 K CA 57.743 - 4 K HA 4.159 - 4 K C 177.630 - 4 K CB 32.176 - 4 K CG 24.743 - 5 A HN 8.242 - 5 A N 121.861 - 5 A CA 55.122 - 5 A HA 3.887 - 5 A C 175.234 - 5 A CB 18.430 - 6 D HN 7.989 - 6 D N 119.043 - 6 D CA 56.591 - 6 D HA 4.487 - 6 D C 178.141 - 6 D CB 40.451 - 7 E HN 8.191 - 7 E N 121.404 - 7 E CA 59.132 - 7 E HA 4.037 - 7 E C 178.936 - 7 E CB 29.706 - 7 E CG 36.558 - 8 N HN 8.584 - 8 N N 118.722 - 8 N CA 55.317 - 8 N HA 4.487 - 8 N C 178.796 - 8 N CB 37.156 - 9 K HN 7.795 - 9 K N 122.201 - 9 K CA 59.556 - 9 K HA 4.309 - 9 K C 178.563 - 9 K CB 32.865 - 10 V HN 7.788 - 10 V N 118.869 - 10 V CA 65.962 - 10 V HA 3.854 - 10 V C 179.225 - 10 V CB 32.089 - 11 K HN 8.461 - 11 K N 120.972 - 11 K CA 59.588 - 11 K HA 4.160 - 11 K C 180.239 - 11 K CB 32.520 - 11 K CG 25.620 - 12 G HN 8.406 - 12 G N 109.369 - 12 G CA 47.884 - 12 G HA2 4.400 - 12 G HA3 3.945 - 12 G C 175.794 - 13 E HN 8.200 - 13 E N 121.115 - 13 E CA 62.467 - 13 E HA 4.073 - 13 E C 179.781 - 13 E CB 27.443 - 13 E CG 32.338 - 14 A HN 8.338 - 14 A N 123.256 - 14 A CA 55.264 - 14 A HA 4.196 - 14 A C 180.378 - 14 A CB 17.788 - 15 F HN 8.092 - 15 F N 119.628 - 15 F CA 61.603 - 15 F HA 4.196 - 15 F C 174.695 - 15 F CB 39.369 - 16 L HN 8.482 - 16 L N 119.628 - 16 L CA 57.936 - 16 L HA 3.719 - 16 L C 179.625 - 16 L CB 40.558 - 16 L CG 26.937 - 17 T HN 8.291 - 17 T N 117.375 - 17 T CA 68.722 - 17 T HA 4.258 - 17 T C 175.555 - 17 T CB 67.082 - 18 E HN 7.510 - 18 E N 120.715 - 18 E CA 58.292 - 18 E HA 4.022 - 18 E C 179.249 - 18 E CB 29.353 - 18 E CG 36.136 - 19 N HN 8.299 - 19 N N 118.687 - 19 N CA 55.906 - 19 N HA 3.843 - 19 N C 176.181 - 19 N CB 37.949 - 20 K HN 6.993 - 20 K N 111.820 - 20 K CA 58.215 - 20 K HA 3.616 - 20 K C 175.725 - 20 K CB 32.120 - 20 K CG 24.106 - 21 N HN 7.070 - 21 N N 113.737 - 21 N CA 52.537 - 21 N HA 4.777 - 21 N C 175.599 - 21 N CB 39.298 - 22 K HN 7.486 - 22 K N 122.210 - 22 K CA 54.780 - 22 K HA 4.345 - 22 K CB 30.674 - 23 P CA 63.989 - 23 P HA 4.228 - 23 P C 178.089 - 23 P CB 31.756 - 23 P CG 28.086 - 24 G HN 8.738 - 24 G N 111.687 - 24 G CA 45.195 - 24 G HA2 4.070 - 24 G HA3 3.593 - 24 G C 173.301 - 25 V HN 7.131 - 25 V N 120.514 - 25 V CA 63.802 - 25 V HA 4.031 - 25 V C 175.755 - 25 V CB 31.727 - 26 V HN 9.250 - 26 V N 109.350 - 26 V CA 61.473 - 26 V HA 3.796 - 26 V C 174.219 - 26 V CB 32.726 - 27 V HN 8.248 - 27 V N 124.422 - 27 V CA 61.173 - 27 V HA 4.433 - 27 V C 176.112 - 27 V CB 32.899 - 28 L HN 8.993 - 28 L N 129.840 - 28 L CA 53.213 - 28 L HA 4.794 - 28 L CB 40.717 - 28 L CG 25.650 - 29 P CA 65.629 - 29 P HA 4.255 - 29 P C 177.470 - 29 P CB 31.756 - 29 P CG 27.716 - 30 S HN 8.441 - 30 S N 111.819 - 30 S CA 58.832 - 30 S HA 4.107 - 30 S C 175.510 - 30 S CB 63.069 - 31 G HN 8.337 - 31 G N 110.646 - 31 G CA 44.143 - 31 G HA2 4.510 - 31 G HA3 3.545 - 31 G C 173.556 - 32 L HN 7.727 - 32 L N 122.040 - 32 L CA 56.429 - 32 L HA 4.171 - 32 L C 174.057 - 32 L CB 42.893 - 32 L CG 27.812 - 33 Q HN 8.232 - 33 Q N 121.700 - 33 Q CA 52.021 - 33 Q HA 5.995 - 33 Q C 176.238 - 33 Q CB 31.230 - 33 Q CG 33.169 - 34 Y HN 9.318 - 34 Y N 117.599 - 34 Y CA 56.688 - 34 Y HA 5.901 - 34 Y C 171.431 - 34 Y CB 43.429 - 35 K HN 9.504 - 35 K N 119.773 - 35 K CA 55.010 - 35 K HA 4.624 - 35 K C 174.857 - 35 K CB 37.916 - 35 K CG 25.653 - 36 V HN 8.995 - 36 V N 127.718 - 36 V CA 64.234 - 36 V HA 3.512 - 36 V C 176.196 - 36 V CB 31.725 - 37 I HN 8.485 - 37 I N 129.734 - 37 I CA 62.448 - 37 I HA 4.178 - 37 I C 176.230 - 37 I CB 37.037 - 38 N HN 8.695 - 38 N N 115.706 - 38 N CA 53.502 - 38 N HA 5.020 - 38 N C 174.269 - 38 N CB 42.568 - 39 S HN 9.049 - 39 S N 121.357 - 39 S CA 58.648 - 39 S HA 4.861 - 39 S C 174.358 - 39 S CB 64.320 - 40 G HN 8.144 - 40 G N 112.759 - 40 G CA 43.465 - 40 G HA2 4.395 - 40 G HA3 3.537 - 41 N HN 8.455 - 41 N N 115.116 - 41 N CA 52.260 - 41 N HA 5.011 - 41 N C 175.915 - 41 N CB 39.722 - 42 G HN 8.210 - 42 G N 108.588 - 42 G CA 44.414 - 42 G HA2 4.404 - 42 G HA3 3.777 - 42 G C 172.187 - 43 V HN 7.991 - 43 V N 115.472 - 43 V CA 61.682 - 43 V HA 4.046 - 43 V C 175.354 - 43 V CB 32.569 - 44 K HN 8.029 - 44 K N 122.248 - 44 K CA 52.976 - 44 K HA 5.047 - 44 K CB 32.328 - 45 P CA 62.374 - 45 P HA 4.430 - 45 P C 176.726 - 45 P CB 32.723 - 45 P CG 28.036 - 46 G HN 9.393 - 46 G N 109.617 - 46 G CA 43.162 - 46 G HA2 4.461 - 46 G HA3 3.677 - 46 G C 175.266 - 47 K HN 8.138 - 47 K N 116.995 - 47 K CA 59.436 - 47 K HA 3.625 - 47 K C 176.433 - 47 K CB 32.441 - 47 K CG 25.229 - 48 S HN 8.243 - 48 S N 109.911 - 48 S CA 57.305 - 48 S HA 4.729 - 48 S C 174.903 - 48 S CB 63.761 - 49 D HN 7.242 - 49 D N 122.261 - 49 D CA 55.063 - 49 D HA 5.014 - 49 D C 174.724 - 49 D CB 42.038 - 50 T HN 8.422 - 50 T N 116.112 - 50 T CA 62.292 - 50 T HA 5.014 - 50 T C 173.847 - 50 T CB 70.744 - 51 V HN 9.218 - 51 V N 118.270 - 51 V CA 58.123 - 51 V HA 5.157 - 51 V C 173.835 - 51 V CB 34.551 - 52 T HN 8.123 - 52 T N 117.437 - 52 T CA 61.535 - 52 T HA 5.344 - 52 T C 174.906 - 52 T CB 70.076 - 53 V HN 9.536 - 53 V N 118.834 - 53 V CA 58.465 - 53 V HA 5.445 - 53 V C 174.949 - 53 V CB 36.142 - 54 E HN 8.679 - 54 E N 119.855 - 54 E CA 54.873 - 54 E HA 4.977 - 54 E C 175.865 - 54 E CB 32.925 - 54 E CG 37.019 - 55 Y HN 8.795 - 55 Y N 119.472 - 55 Y CA 56.987 - 55 Y HA 6.004 - 55 Y C 173.508 - 55 Y CB 42.592 - 56 T HN 8.682 - 56 T N 114.419 - 56 T CA 62.741 - 56 T HA 4.622 - 56 T C 173.574 - 56 T CB 72.670 - 57 G HN 9.376 - 57 G N 116.581 - 57 G CA 45.544 - 57 G HA2 4.754 - 57 G HA3 2.517 - 57 G C 170.541 - 58 R HN 9.540 - 58 R N 125.039 - 58 R CA 53.507 - 58 R HA 5.476 - 58 R C 174.606 - 58 R CB 35.286 - 58 R CG 27.798 - 59 L HN 8.420 - 59 L N 118.343 - 59 L CA 52.964 - 59 L HA 4.762 - 59 L CB 41.938 - 60 I HN 9.476 - 60 I N 119.432 - 60 I CA 65.291 - 60 I HA 3.313 - 60 I C 177.170 - 60 I CB 41.918 - 61 D HN 7.554 - 61 D N 116.748 - 61 D CA 53.561 - 61 D HA 4.418 - 61 D C 177.047 - 61 D CB 39.955 - 62 G HN 8.055 - 62 G N 108.650 - 62 G CA 44.803 - 62 G HA2 4.440 - 62 G HA3 3.574 - 62 G C 174.658 - 63 T HN 8.190 - 63 T N 118.926 - 63 T CA 64.752 - 63 T HA 4.033 - 63 T C 174.217 - 63 T CB 69.147 - 64 V HN 8.845 - 64 V N 129.783 - 64 V CA 62.655 - 64 V HA 4.290 - 64 V C 176.518 - 64 V CB 32.232 - 65 F HN 8.206 - 65 F N 124.051 - 65 F CA 55.930 - 65 F HA 5.042 - 65 F C 174.555 - 65 F CB 40.824 - 66 D HN 6.948 - 66 D N 120.440 - 66 D CA 54.682 - 66 D HA 4.854 - 66 D C 174.196 - 66 D CB 44.067 - 67 S HN 8.228 - 67 S N 116.903 - 67 S CA 56.871 - 67 S HA 4.818 - 67 S C 175.205 - 67 S CB 64.617 - 68 T HN 8.693 - 68 T N 117.098 - 68 T CA 68.344 - 68 T HA 4.377 - 68 T C 176.934 - 68 T CB 63.609 - 69 E HN 8.516 - 69 E N 123.168 - 69 E CA 58.716 - 69 E HA 3.994 - 69 E C 178.152 - 69 E CB 29.504 - 69 E CG 36.458 - 73 K HN 7.712 - 73 K N 119.591 - 73 K CA 53.247 - 73 K HA 4.838 - 73 K CB 33.903 - 73 K CG 29.493 - 74 P CA 62.651 - 74 P HA 4.486 - 74 P C 175.299 - 74 P CB 32.864 - 74 P CG 26.914 - 75 A HN 8.915 - 75 A N 124.932 - 75 A CA 50.822 - 75 A HA 4.745 - 75 A C 175.822 - 75 A CB 22.913 - 76 T HN 8.155 - 76 T N 116.502 - 76 T CA 60.730 - 76 T HA 5.549 - 76 T C 173.978 - 76 T CB 71.032 - 77 F HN 8.667 - 77 F N 121.317 - 77 F CA 55.951 - 77 F HA 4.966 - 77 F C 174.226 - 77 F CB 43.035 - 78 Q HN 8.997 - 78 Q N 121.559 - 78 Q CA 55.794 - 78 Q HA 4.916 - 78 Q C 177.783 - 78 Q CB 29.379 - 78 Q CG 34.693 - 79 V HN 8.482 - 79 V N 126.148 - 79 V CA 67.125 - 79 V HA 4.018 - 79 V C 175.143 - 79 V CB 31.858 - 80 S HN 7.964 - 80 S N 110.224 - 80 S CA 59.232 - 80 S HA 4.281 - 80 S C 175.212 - 80 S CB 63.229 - 81 Q HN 7.882 - 81 Q N 119.885 - 81 Q CA 55.443 - 81 Q HA 4.521 - 81 Q C 175.395 - 81 Q CB 29.427 - 81 Q CG 34.052 - 82 V HN 6.530 - 82 V N 111.316 - 82 V CA 59.372 - 82 V HA 4.240 - 82 V C 174.478 - 82 V CB 33.898 - 83 I HN 7.142 - 83 I N 110.560 - 83 I CA 60.734 - 83 I HA 4.123 - 83 I CB 36.035 - 84 P CA 66.262 - 84 P HA 4.331 - 84 P C 180.212 - 84 P CB 32.273 - 84 P CG 27.956 - 85 G HN 9.520 - 85 G CA 48.064 - 85 G HA2 4.072 - 85 G HA3 3.614 - 85 G C 174.932 - 86 W HN 7.700 - 86 W N 118.706 - 86 W CA 60.763 - 86 W HA 4.051 - 86 W C 176.985 - 86 W CB 28.721 - 87 T HN 8.323 - 87 T N 118.069 - 87 T CA 69.013 - 87 T HA 3.996 - 87 T C 175.896 - 87 T CB 67.491 - 88 E HN 7.933 - 88 E N 118.447 - 88 E CA 59.371 - 88 E HA 3.850 - 88 E C 177.938 - 88 E CB 29.472 - 88 E CG 36.297 - 89 A HN 7.443 - 89 A N 118.557 - 89 A CA 55.392 - 89 A HA 3.713 - 89 A C 179.195 - 89 A CB 18.948 - 90 L HN 8.812 - 90 L N 113.562 - 90 L CA 57.923 - 90 L HA 3.539 - 90 L C 177.980 - 90 L CB 42.150 - 90 L CG 27.395 - 91 Q HN 6.314 - 91 Q N 108.771 - 91 Q CA 57.391 - 91 Q HA 4.291 - 91 Q C 176.291 - 91 Q CB 31.673 - 92 L HN 7.355 - 92 L N 117.145 - 92 L CA 54.204 - 92 L HA 4.215 - 92 L C 176.291 - 92 L CB 43.927 - 92 L CG 22.612 - 93 M HN 6.939 - 93 M N 120.937 - 93 M CA 54.228 - 93 M HA 3.548 - 93 M C 176.120 - 93 M CB 35.376 - 93 M CG 30.273 - 94 P CA 61.615 - 94 P HA 3.843 - 94 P C 180.508 - 94 P CB 32.820 - 94 P CG 28.357 - 95 A HN 8.628 - 95 A N 129.123 - 95 A CA 54.781 - 95 A HA 3.604 - 95 A C 176.393 - 95 A CB 17.197 - 96 G HN 8.671 - 96 G N 109.710 - 96 G CA 44.648 - 96 G HA2 4.638 - 96 G HA3 3.959 - 96 G C 175.572 - 97 S HN 7.797 - 97 S N 116.570 - 97 S CA 59.157 - 97 S HA 4.688 - 97 S C 173.134 - 97 S CB 64.788 - 98 T HN 9.350 - 98 T N 118.424 - 98 T CA 62.131 - 98 T HA 5.749 - 98 T C 173.639 - 98 T CB 70.044 - 99 W HN 9.321 - 99 W N 129.295 - 99 W CA 54.412 - 99 W HA 5.612 - 99 W C 174.433 - 99 W CB 34.598 - 100 E HN 9.354 - 100 E N 122.665 - 100 E CA 55.458 - 100 E HA 5.482 - 100 E C 174.528 - 100 E CB 33.039 - 100 E CG 35.752 - 101 I HN 9.378 - 101 I N 118.744 - 101 I CA 59.038 - 101 I HA 5.208 - 101 I CB 41.121 - 102 Y HN 9.087 - 102 Y N 124.555 - 102 Y CA 55.833 - 102 Y HA 5.092 - 102 Y C 174.355 - 102 Y CB 38.081 - 103 V HN 9.759 - 103 V N 123.852 - 103 V CA 60.031 - 103 V HA 4.597 - 103 V CB 33.844 - 104 P CA 62.344 - 104 P HA 4.601 - 104 P C 178.394 - 104 P CB 32.547 - 104 P CG 27.876 - 105 S HN 8.460 - 105 S N 118.640 - 105 S CA 62.290 - 105 S HA 4.117 - 105 S C 178.564 - 105 S CB 63.000 - 106 G HN 8.883 - 106 G N 110.574 - 106 G CA 46.379 - 106 G HA2 3.952 - 106 G HA3 3.952 - 106 G C 175.234 - 107 L HN 7.962 - 107 L N 119.163 - 107 L CA 53.606 - 107 L HA 4.550 - 107 L C 174.452 - 107 L CB 42.538 - 107 L CG 27.074 - 108 A HN 7.765 - 108 A N 126.106 - 108 A CA 51.086 - 108 A HA 4.401 - 108 A C 175.326 - 108 A CB 18.686 - 109 Y HN 9.172 - 109 Y N 122.149 - 109 Y CA 58.661 - 109 Y HA 4.556 - 109 Y C 176.340 - 109 Y CB 38.190 - 110 G HN 8.414 - 110 G N 109.732 - 110 G CA 45.337 - 110 G HA2 3.797 - 110 G HA3 3.797 - 111 P CA 63.802 - 111 P HA 4.383 - 111 P C 175.493 - 111 P CB 31.909 - 111 P CG 27.260 - 112 R HN 7.527 - 112 R N 120.130 - 112 R CA 56.048 - 112 R HA 4.280 - 112 R C 174.817 - 112 R CB 31.570 - 112 R CG 27.475 - 117 P CA 63.802 - 117 P HA 4.461 - 117 P C 175.538 - 117 P CB 32.547 - 117 P CG 26.833 - 118 I HN 7.198 - 118 I N 117.790 - 118 I CA 61.661 - 118 I HA 3.708 - 118 I C 175.892 - 118 I CB 37.742 - 119 G HN 9.242 - 119 G N 119.086 - 119 G CA 44.037 - 119 G HA2 4.409 - 119 G HA3 3.720 - 120 P CA 62.617 - 120 P HA 4.185 - 120 P C 176.829 - 120 P CB 32.729 - 120 P CG 27.074 - 121 N HN 8.553 - 121 N N 116.007 - 121 N CA 53.912 - 121 N HA 4.060 - 121 N C 173.553 - 121 N CB 36.830 - 122 E HN 8.058 - 122 E N 119.952 - 122 E CA 56.878 - 122 E HA 4.418 - 122 E C 176.622 - 122 E CB 31.105 - 122 E CG 36.698 - 123 T HN 8.767 - 123 T N 126.540 - 123 T CA 67.716 - 123 T HA 4.515 - 123 T CB 64.203 - 124 L HN 8.262 - 124 L N 123.824 - 124 L CA 53.208 - 124 L HA 4.984 - 124 L C 177.929 - 124 L CB 47.073 - 124 L CG 27.074 - 125 I HN 8.493 - 125 I N 120.849 - 125 I CA 60.347 - 125 I HA 5.067 - 125 I C 175.651 - 125 I CB 40.515 - 126 F HN 9.194 - 126 F N 120.598 - 126 F CA 55.233 - 126 F HA 5.969 - 126 F C 174.656 - 126 F CB 42.967 - 127 K HN 8.806 - 127 K N 124.373 - 127 K CA 56.041 - 127 K HA 5.155 - 127 K C 175.774 - 127 K CB 34.008 - 127 K CG 29.726 - 128 I HN 9.238 - 128 I N 124.941 - 128 I CA 60.442 - 128 I HA 4.682 - 128 I C 173.130 - 128 I CB 42.087 - 129 H HN 9.324 - 129 H N 127.028 - 129 H CA 52.193 - 129 H HA 5.714 - 129 H C 174.017 - 129 H CB 31.509 - 130 L HN 8.503 - 130 L N 129.054 - 130 L CA 54.207 - 130 L HA 4.347 - 130 L C 173.707 - 130 L CB 42.227 - 130 L CG 28.359 - 131 I HN 8.602 - 131 I N 129.807 - 131 I CA 63.814 - 131 I HA 3.504 - 131 I C 176.547 - 131 I CB 38.610 - 132 S HN 7.487 - 132 S N 108.837 - 132 S CA 56.962 - 132 S HA 4.642 - 132 S C 171.118 - 132 S CB 65.280 - 133 V HN 8.355 - 133 V N 120.587 - 133 V CA 60.994 - 133 V HA 4.422 - 133 V C 174.330 - 133 V CB 34.997 - 134 K HN 9.093 - 134 K N 129.305 - 134 K CA 54.891 - 134 K HA 4.532 - 134 K C 175.241 - 134 K CB 34.266 - 134 K CG 24.668 - 137 S HN 7.974 - 137 S N 123.245 - 137 S CA 60.300 - 137 S HA 4.237 - 137 S CB 64.967 - -S2 -2 0.603699840115 N -3 0.655406942985 K -4 0.746582008733 K -5 0.84267247978 A -6 0.879429585652 D -7 0.880324015589 E -8 0.873108794486 N -9 0.867940249626 K -10 0.871869034038 V -11 0.88248715287 K -12 0.89015963346 G -13 0.89841129992 E -14 0.889913823311 A -15 0.890259966902 F -16 0.891682488047 L -17 0.900466337646 T -18 0.900816256937 E -19 0.888888848591 N -20 0.854632549239 K -21 0.7680948966 N -22 0.692080945182 K -23 0.653465054512 P -24 0.69235149236 G -25 0.749383905022 V -26 0.799973379614 V -27 0.777207163142 V -28 0.749985591483 L -29 0.732302582892 P -30 0.746300642686 S -31 0.795279582409 G -32 0.8535043872 L -33 0.911453022644 Q -34 0.92526427775 Y -35 0.890391301149 K -36 0.843673867996 V -37 0.789476281127 I -38 0.781186674717 N -39 0.772654373781 S -40 0.782353552526 G -41 0.748460272757 N -42 0.749367815513 G -43 0.739183477184 V -44 0.776074806363 K -45 0.795203351367 P -46 0.830358809299 G -47 0.837535999014 K -48 0.827624973637 S -49 0.841870977397 D -50 0.858146061911 T -51 0.90096858202 V -52 0.903138382907 T -53 0.91545238213 V -54 0.899600406996 E -55 0.905448832682 Y -56 0.903026411809 T -57 0.918579533034 G -58 0.920033377095 R -59 0.91016630903 L -60 0.88761815903 I -61 0.858202713111 D -62 0.829821835726 G -63 0.819465780255 T -64 0.814645474603 V -65 0.818540914794 F -66 0.831188140698 D -67 0.850146984934 S -68 0.875765430985 T -69 0.872593357582 E -73 0.811863979993 K -74 0.819341827591 P -75 0.849673055231 A -76 0.868194725827 T -77 0.870313634582 F -78 0.85841703848 Q -79 0.838407811884 V -80 0.825896591046 S -81 0.831038489539 Q -82 0.859009051909 V -83 0.883128515419 I -84 0.891651180661 P -85 0.892056960003 G -86 0.894818393625 W -87 0.902671188226 T -88 0.903193880721 E -89 0.899453713254 A -90 0.883011609844 L -91 0.870737392286 Q -92 0.86812709365 L -93 0.881362982572 M -94 0.884712635236 P -95 0.864428092462 A -96 0.840421257851 G -97 0.848124118899 S -98 0.879366521244 T -99 0.914668544073 W -100 0.917886725137 E -101 0.907836575704 I -102 0.875517133 Y -103 0.859878120147 V -104 0.834744550076 P -105 0.833930097272 S -106 0.806735065153 G -107 0.793972865152 L -108 0.764367758464 A -109 0.724553085779 Y -110 0.70203423723 G -111 0.67930120891 P -112 0.691427510517 R -117 0.748156198159 P -118 0.768703263176 I -119 0.791431737679 G -120 0.781069190473 P -121 0.804279067652 N -122 0.820853297512 E -123 0.873117805448 T -124 0.887526583428 L -125 0.898552657968 I -126 0.902347447065 F -127 0.900723783542 K -128 0.90100440721 I -129 0.893913679069 H -130 0.889860381293 L -131 0.884553101798 I -132 0.877006559558 S -133 0.858323911154 V -134 0.841106159945 K -137 0.829465136739 S - -pH -6.50 diff --git a/train_model/shifts/6338.tab b/train_model/shifts/6338.tab deleted file mode 100644 index fcac3bf..0000000 --- a/train_model/shifts/6338.tab +++ /dev/null @@ -1,703 +0,0 @@ -REMARK 6 P CA 62.226 25.770 12.187 -REMARK 6 P HA 4.375 25.770 12.187 -REMARK 6 P CB 31.948 25.770 12.187 -REMARK 6 P CG 27.812 25.770 12.187 -REMARK 7 K N 122.431 20.003 12.187 -REMARK 7 K HN 8.347 20.003 12.187 -REMARK 7 K CA 56.618 20.003 12.187 -REMARK 7 K HA 4.165 20.003 12.187 -REMARK 7 K CB 32.533 20.003 12.187 -REMARK 7 K CG 25.382 20.003 12.187 -REMARK 7 K C 175.340 20.003 12.187 -REMARK 33 N N 116.209 20.870 12.187 -REMARK 33 N HN 8.977 20.870 12.187 -REMARK 33 N CA 53.980 20.870 12.187 -REMARK 33 N HA 4.320 20.870 12.187 -REMARK 33 N CB 37.325 20.870 12.187 -REMARK 33 N C 175.274 20.870 12.187 -REMARK 98 V N 120.690 19.590 12.187 -REMARK 98 V HN 7.980 19.590 12.187 -REMARK 98 V CA 62.425 19.590 12.187 -REMARK 98 V HA 3.985 19.590 12.187 -REMARK 98 V CB 32.687 19.590 12.187 -REMARK 98 V C 175.872 19.590 12.187 -REMARK 99 F N 124.250 29.110 12.187 -REMARK 99 F HN 8.227 29.110 12.187 -REMARK 99 F CA 57.580 29.110 12.187 -REMARK 99 F CB 39.528 29.110 12.187 -REMARK 99 F C 175.342 29.110 12.187 - -DATA SEQUENCE MATEPPKIVW NEGKRRFETE DHEAFIEYKM RNNGKVMDLV HTYVPSFKRG -DATA SEQUENCE LGLASHLCVA AFEHASSHSI SIIPSCSYVS DTFLPRNPSW KPLIHSEVFK -DATA SEQUENCE SSI - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 A CA 52.837 - 2 A HA 4.448 - 2 A CB 19.350 - 2 A C 177.774 - 3 T N 113.472 - 3 T HN 8.166 - 3 T CA 61.580 - 3 T HA 4.318 - 3 T CB 69.735 - 3 T C 174.309 - 4 E N 125.383 - 4 E HN 8.275 - 4 E CA 54.229 - 4 E CB 29.845 - 8 I N 126.877 - 8 I HN 8.373 - 8 I CA 58.218 - 8 I HA 4.621 - 8 I CB 38.140 - 8 I C 175.804 - 9 V N 124.839 - 9 V HN 9.603 - 9 V CA 59.687 - 9 V HA 4.664 - 9 V CB 35.173 - 9 V C 174.778 - 10 W N 125.223 - 10 W HN 8.906 - 10 W CA 55.161 - 10 W HA 4.630 - 10 W CB 28.854 - 10 W C 174.621 - 11 N N 130.962 - 11 N HN 8.985 - 11 N CA 50.353 - 11 N HA 4.505 - 11 N CB 37.449 - 11 N C 173.645 - 12 E N 125.379 - 12 E HN 7.537 - 12 E CA 59.269 - 12 E HA 3.262 - 12 E CB 28.920 - 12 E CG 35.770 - 12 E C 179.824 - 13 G N 107.158 - 13 G HN 8.508 - 13 G CA 46.568 - 13 G HA3 3.746 - 13 G HA2 3.703 - 13 G C 175.296 - 14 K N 117.034 - 14 K HN 6.853 - 14 K CA 54.249 - 14 K HA 4.165 - 14 K CB 32.586 - 14 K CG 24.899 - 14 K C 174.354 - 15 R N 118.991 - 15 R HN 7.639 - 15 R CA 57.027 - 15 R HA 3.174 - 15 R CB 26.223 - 15 R CG 27.888 - 15 R C 173.150 - 16 R N 110.791 - 16 R HN 7.511 - 16 R CA 53.992 - 16 R HA 3.887 - 16 R CB 35.414 - 16 R CG 25.952 - 16 R C 175.721 - 17 F N 120.430 - 17 F HN 8.730 - 17 F CA 58.008 - 17 F HA 5.303 - 17 F CB 39.239 - 17 F C 174.905 - 18 E N 119.877 - 18 E HN 9.554 - 18 E CA 53.821 - 18 E HA 5.946 - 18 E CB 35.342 - 18 E CG 34.071 - 18 E C 176.036 - 19 T N 110.049 - 19 T HN 8.536 - 19 T CA 61.861 - 19 T HA 4.721 - 19 T CB 69.405 - 19 T C 177.932 - 20 E N 121.119 - 20 E HN 8.817 - 20 E CA 59.642 - 20 E HA 3.753 - 20 E CB 30.215 - 20 E CG 37.749 - 20 E C 176.657 - 21 D N 114.529 - 21 D HN 7.590 - 21 D CA 53.124 - 21 D HA 4.182 - 21 D CB 40.154 - 21 D C 176.410 - 22 H N 111.627 - 22 H HN 8.193 - 22 H CA 56.572 - 22 H HA 4.240 - 22 H CB 27.270 - 22 H C 175.821 - 23 E N 118.929 - 23 E HN 8.156 - 23 E CA 58.493 - 23 E HA 4.343 - 23 E CB 30.908 - 23 E CG 35.479 - 23 E C 175.424 - 24 A N 118.395 - 24 A HN 7.553 - 24 A CA 49.789 - 24 A HA 5.128 - 24 A CB 22.859 - 24 A C 175.100 - 25 F N 116.005 - 25 F HN 8.708 - 25 F CA 56.675 - 25 F HA 5.854 - 25 F CB 42.050 - 25 F C 172.689 - 26 I N 118.648 - 26 I HN 9.410 - 26 I CA 59.470 - 26 I HA 5.482 - 26 I CB 42.361 - 26 I C 174.113 - 27 E N 128.698 - 27 E HN 9.252 - 27 E CA 54.471 - 27 E HA 5.374 - 27 E CB 33.741 - 27 E CG 37.465 - 27 E C 175.144 - 28 Y N 120.806 - 28 Y HN 8.405 - 28 Y CA 54.868 - 28 Y HA 6.169 - 28 Y CB 44.470 - 28 Y C 173.476 - 29 K N 118.042 - 29 K HN 9.233 - 29 K CA 55.257 - 29 K HA 4.666 - 29 K CB 36.710 - 29 K CG 25.630 - 29 K C 175.956 - 30 M N 122.437 - 30 M HN 9.252 - 30 M CA 53.084 - 30 M HA 5.560 - 30 M CB 30.956 - 30 M C 176.782 - 31 R N 122.058 - 31 R HN 9.467 - 31 R CA 53.638 - 31 R HA 4.782 - 31 R CB 33.707 - 31 R CG 27.446 - 31 R C 175.407 - 32 N N 118.781 - 32 N HN 9.046 - 32 N CA 53.805 - 32 N HA 4.270 - 32 N CB 36.147 - 32 N C 176.033 - 34 G N 104.328 - 34 G HN 7.831 - 34 G CA 45.554 - 34 G HA3 3.491 - 34 G HA2 4.240 - 34 G C 174.103 - 35 K N 117.434 - 35 K HN 7.450 - 35 K CA 56.523 - 35 K HA 4.450 - 35 K CB 33.352 - 35 K CG 25.125 - 35 K C 175.745 - 36 V N 118.856 - 36 V HN 7.758 - 36 V CA 60.251 - 36 V HA 4.527 - 36 V CB 35.506 - 36 V C 172.723 - 37 M N 129.367 - 37 M HN 9.196 - 37 M CA 54.583 - 37 M HA 4.773 - 37 M CB 36.523 - 37 M C 172.670 - 38 D N 129.444 - 38 D HN 9.328 - 38 D CA 52.363 - 38 D HA 5.185 - 38 D CB 42.238 - 38 D C 176.832 - 39 L N 125.925 - 39 L HN 8.852 - 39 L CA 54.251 - 39 L HA 4.621 - 39 L CB 41.213 - 39 L CG 27.379 - 39 L C 175.134 - 40 V N 118.683 - 40 V HN 8.400 - 40 V CA 63.506 - 40 V HA 4.249 - 40 V CB 33.563 - 40 V C 177.134 - 41 H N 118.199 - 41 H HN 7.497 - 41 H CA 56.356 - 41 H HA 5.251 - 41 H CB 32.966 - 41 H C 172.193 - 42 T N 129.595 - 42 T HN 8.566 - 42 T CA 63.163 - 42 T HA 4.470 - 42 T CB 67.549 - 42 T C 172.613 - 43 Y N 128.768 - 43 Y HN 9.156 - 43 Y CA 57.493 - 43 Y HA 4.276 - 43 Y CB 40.206 - 43 Y C 172.023 - 44 V N 126.029 - 44 V HN 7.375 - 44 V CA 57.606 - 44 V HA 3.947 - 44 V CB 34.539 - 46 S HA 3.905 - 47 F N 115.838 - 47 F HN 7.312 - 47 F CA 57.547 - 47 F HA 4.704 - 47 F CB 37.482 - 47 F C 175.654 - 48 K N 120.435 - 48 K HN 7.548 - 48 K CA 54.832 - 48 K HA 4.418 - 48 K CB 33.036 - 48 K CG 24.818 - 48 K C 175.199 - 49 R N 119.971 - 49 R HN 7.217 - 49 R CA 57.267 - 49 R HA 4.092 - 49 R CB 30.407 - 49 R CG 27.508 - 49 R C 176.850 - 50 G N 109.823 - 50 G HN 8.990 - 50 G CA 46.014 - 50 G HA3 3.873 - 50 G HA2 4.114 - 50 G C 174.905 - 51 L N 120.621 - 51 L HN 8.139 - 51 L CA 54.531 - 51 L HA 4.531 - 51 L CB 43.241 - 51 L CG 25.102 - 51 L C 177.718 - 52 G N 111.171 - 52 G HN 8.745 - 52 G CA 46.316 - 52 G HA2 3.954 - 52 G C 176.114 - 53 L N 119.345 - 53 L HN 8.205 - 53 L CA 58.244 - 53 L HA 3.909 - 53 L CB 42.306 - 53 L CG 27.517 - 53 L C 177.684 - 54 A N 120.827 - 54 A HN 8.540 - 54 A CA 56.000 - 54 A HA 3.458 - 54 A CB 16.107 - 54 A C 178.979 - 55 S N 111.707 - 55 S HN 7.624 - 55 S CA 62.522 - 55 S HA 4.247 - 55 S C 176.083 - 56 H N 119.650 - 56 H HN 7.571 - 56 H CA 59.657 - 56 H HA 4.424 - 56 H CB 30.561 - 56 H C 179.179 - 57 L N 121.821 - 57 L HN 8.533 - 57 L CA 58.622 - 57 L HA 3.812 - 57 L CB 41.522 - 57 L CG 26.268 - 57 L C 177.331 - 58 C N 116.375 - 58 C HN 7.275 - 58 C CA 64.445 - 58 C HA 3.569 - 58 C CB 24.876 - 58 C C 176.382 - 59 V N 120.040 - 59 V HN 8.312 - 59 V CA 67.770 - 59 V HA 3.032 - 59 V CB 31.673 - 59 V C 176.722 - 60 A N 119.936 - 60 A HN 7.342 - 60 A CA 54.914 - 60 A HA 3.915 - 60 A CB 18.207 - 60 A C 180.069 - 61 A N 121.404 - 61 A HN 7.138 - 61 A CA 54.319 - 61 A HA 2.492 - 61 A CB 18.400 - 61 A C 178.665 - 62 F N 118.299 - 62 F HN 8.122 - 62 F CA 62.125 - 62 F HA 3.376 - 62 F CB 35.362 - 62 F C 178.228 - 63 E N 120.018 - 63 E HN 8.886 - 63 E CA 59.724 - 63 E HA 4.086 - 63 E CB 29.285 - 63 E CG 37.293 - 63 E C 180.341 - 64 H N 121.326 - 64 H HN 7.745 - 64 H CA 60.106 - 64 H HA 3.997 - 64 H CB 30.901 - 64 H C 178.475 - 65 A N 123.804 - 65 A HN 8.357 - 65 A CA 55.825 - 65 A HA 3.733 - 65 A CB 17.540 - 65 A C 179.494 - 66 S N 111.933 - 66 S HN 8.608 - 66 S CA 61.016 - 66 S HA 4.316 - 66 S CB 63.322 - 66 S C 178.575 - 67 S N 114.971 - 67 S HN 8.223 - 67 S CA 60.429 - 67 S HA 4.292 - 67 S CB 63.218 - 67 S C 175.448 - 68 H N 117.572 - 68 H HN 7.694 - 68 H CA 56.412 - 68 H HA 4.555 - 68 H CB 28.609 - 68 H C 172.823 - 69 S N 114.374 - 69 S HN 7.789 - 69 S CA 58.994 - 69 S HA 4.178 - 69 S CB 61.046 - 69 S C 173.636 - 70 I N 118.298 - 70 I HN 8.153 - 70 I CA 59.690 - 70 I HA 4.583 - 70 I CB 41.696 - 70 I C 174.758 - 71 S N 116.797 - 71 S HN 7.683 - 71 S CA 56.999 - 71 S HA 5.661 - 71 S CB 65.484 - 71 S C 173.423 - 72 I N 120.476 - 72 I HN 8.725 - 72 I CA 58.690 - 72 I HA 5.306 - 72 I CB 42.442 - 72 I C 176.989 - 73 I N 127.101 - 73 I HN 8.636 - 73 I CA 57.595 - 73 I HA 4.892 - 73 I CB 40.827 - 74 P CA 59.918 - 74 P HA 4.850 - 74 P CB 29.794 - 74 P CG 26.712 - 75 S N 121.870 - 75 S HN 7.759 - 75 S CA 63.231 - 75 S HA 4.156 - 75 S CB 61.734 - 75 S C 175.613 - 76 C N 125.034 - 76 C HN 8.201 - 76 C CA 60.227 - 76 C HA 4.128 - 76 C CB 29.131 - 76 C C 176.635 - 77 S N 125.681 - 77 S HN 8.674 - 77 S CA 60.884 - 77 S HA 4.460 - 77 S CB 63.050 - 77 S C 177.783 - 78 Y N 130.504 - 78 Y HN 10.133 - 78 Y CA 63.513 - 78 Y HA 4.142 - 78 Y CB 38.224 - 78 Y C 178.876 - 79 V N 122.393 - 79 V HN 8.066 - 79 V CA 66.356 - 79 V HA 3.663 - 79 V CB 32.270 - 79 V C 177.571 - 80 S N 111.443 - 80 S HN 8.549 - 80 S CA 61.816 - 80 S HA 4.123 - 80 S CB 63.111 - 80 S C 176.039 - 81 D N 118.237 - 81 D HN 8.362 - 81 D CA 55.354 - 81 D HA 4.768 - 81 D CB 40.895 - 81 D C 176.969 - 82 T N 115.612 - 82 T HN 7.409 - 82 T CA 64.793 - 82 T HA 4.271 - 82 T CB 68.854 - 82 T C 173.922 - 83 F N 121.593 - 83 F HN 8.206 - 83 F CA 62.763 - 83 F HA 3.989 - 83 F CB 40.702 - 83 F C 177.930 - 84 L N 120.080 - 84 L HN 8.583 - 84 L CA 59.237 - 84 L HA 3.882 - 84 L CB 39.832 - 85 P CA 65.621 - 85 P HA 4.135 - 85 P CB 31.218 - 85 P CG 28.479 - 85 P C 178.127 - 86 R N 112.203 - 86 R HN 6.599 - 86 R CA 56.113 - 86 R HA 4.177 - 86 R CB 31.325 - 86 R CG 27.707 - 86 R C 177.134 - 87 N N 118.463 - 87 N HN 7.513 - 87 N CA 51.333 - 87 N HA 5.010 - 87 N CB 40.599 - 88 P CA 64.828 - 88 P CB 31.689 - 88 P CG 27.203 - 89 S N 117.850 - 89 S HN 8.354 - 89 S CA 60.693 - 89 S HA 4.005 - 89 S CB 61.887 - 89 S C 175.071 - 90 W N 119.335 - 90 W HN 7.344 - 90 W CA 56.542 - 90 W HA 4.982 - 90 W CB 30.898 - 90 W C 176.360 - 91 K N 120.534 - 91 K HN 7.616 - 91 K CA 61.309 - 91 K HA 4.117 - 91 K CB 30.806 - 92 P CA 65.664 - 92 P HA 4.489 - 92 P CB 31.368 - 92 P CG 28.201 - 92 P C 176.582 - 93 L N 117.369 - 93 L HN 7.901 - 93 L CA 54.703 - 93 L HA 4.502 - 93 L CB 42.848 - 93 L CG 28.997 - 93 L C 176.601 - 94 I N 119.694 - 94 I HN 7.900 - 94 I CA 59.179 - 94 I HA 4.618 - 94 I CB 35.806 - 94 I C 177.094 - 95 H N 129.798 - 95 H HN 9.230 - 95 H CA 57.280 - 95 H HA 4.460 - 95 H CB 31.349 - 95 H C 174.767 - 96 S N 120.700 - 96 S HN 7.868 - 96 S CA 57.653 - 96 S HA 4.324 - 96 S CB 63.881 - 96 S C 173.782 - 97 E N 123.140 - 97 E HN 8.047 - 97 E CA 56.293 - 97 E HA 4.200 - 97 E CB 30.502 - 97 E CG 36.152 - 97 E C 176.075 - 100 K N 124.496 - 100 K HN 8.120 - 100 K CA 55.918 - 100 K HA 4.300 - 100 K CB 33.394 - 100 K CG 24.556 - 100 K C 175.921 - 101 S N 118.028 - 101 S HN 8.312 - 101 S CA 58.171 - 101 S HA 4.420 - 101 S CB 63.762 - 101 S C 174.471 - 102 S N 119.023 - 102 S HN 8.374 - 102 S CA 58.232 - 102 S HA 4.502 - 102 S CB 63.864 - 102 S C 173.460 - 103 I N 126.434 - 103 I HN 7.724 - 103 I CA 62.881 - 103 I CB 39.601 - -S2 -2 0.314684015657 A -3 0.31658034308 T -4 0.396673753734 E -8 0.870847671242 I -9 0.874582604486 V -10 0.877250785374 W -11 0.882438278085 N -12 0.88661762547 E -13 0.879911715873 G -14 0.886844896959 K -15 0.888665995006 R -16 0.896246562379 R -17 0.889182971957 F -18 0.89286461954 E -19 0.881033495818 T -20 0.875490267952 E -21 0.850824081008 D -22 0.856328757015 H -23 0.869205195965 E -24 0.907238437933 A -25 0.9258197323 F -26 0.936264156487 I -27 0.930790090228 E -28 0.927439806158 Y -29 0.909846214694 K -30 0.893072049264 M -31 0.854341129353 R -32 0.802920275621 N -34 0.751640943564 G -35 0.790965526652 K -36 0.85727397763 V -37 0.879236546545 M -38 0.867256603102 D -39 0.848356356458 L -40 0.842327012313 V -41 0.859514424829 H -42 0.878149634482 T -43 0.889369203107 Y -44 0.889547383598 V -46 0.847357050007 S -47 0.806260259373 F -48 0.767632130622 K -49 0.703387452114 R -50 0.673231429167 G -51 0.680513859186 L -52 0.75106090931 G -53 0.826762165628 L -54 0.884085312243 A -55 0.89912517867 S -56 0.913736314461 H -57 0.917755060916 L -58 0.929799359429 C -59 0.929933910958 V -60 0.93183897637 A -61 0.931133672276 A -62 0.934090027447 F -63 0.931644286276 E -64 0.926472935843 H -65 0.901218466403 A -66 0.867362568726 S -67 0.816054032021 S -68 0.799027355946 H -69 0.810503195748 S -70 0.857897449962 I -71 0.892564994586 S -72 0.905696788069 I -73 0.901093992791 I -74 0.895573125402 P -75 0.892451242975 S -76 0.898936963299 C -77 0.906368605979 S -78 0.913439374079 Y -79 0.897822586197 V -80 0.875548096912 S -81 0.861479529304 D -82 0.873345895636 T -83 0.894889983857 F -84 0.901638553437 L -85 0.86596696468 P -86 0.813219431236 R -87 0.769179928012 N -88 0.761738709788 P -89 0.791633699953 S -90 0.827457818877 W -91 0.850605819758 K -92 0.837964157918 P -93 0.830254098275 L -94 0.822066648102 I -95 0.794199255872 H -96 0.706816443294 S -97 0.594801651777 E -100 0.413477423949 K -101 0.347236881192 S -102 0.295305320803 S -103 0.269051723867 I - -pH -6.00 diff --git a/train_model/shifts/6342.tab b/train_model/shifts/6342.tab deleted file mode 100644 index 7d71dec..0000000 --- a/train_model/shifts/6342.tab +++ /dev/null @@ -1,675 +0,0 @@ -REMARK 24 N HA 4.710 39.660 23.080 -REMARK 24 N CA 52.994 39.660 23.080 -REMARK 24 N CB 37.694 39.660 23.080 -REMARK 25 W HN 8.150 38.557 23.080 -REMARK 25 W CB 32.094 38.557 23.080 -REMARK 25 W N 123.600 38.557 23.080 -REMARK 26 P HA 4.000 42.647 23.080 -REMARK 26 P CA 64.014 42.647 23.080 -REMARK 26 P CB 31.494 42.647 23.080 -REMARK 26 P CG 25.600 42.647 23.080 -REMARK 27 F HA 4.940 47.720 23.080 -REMARK 27 F CA 54.794 47.720 23.080 -REMARK 27 F CB 38.294 47.720 23.080 -REMARK 27 F N 118.000 47.720 23.080 -REMARK 28 L HN 8.190 53.483 23.080 -REMARK 28 L HA 4.550 53.483 23.080 -REMARK 28 L CA 55.094 53.483 23.080 -REMARK 28 L CB 43.394 53.483 23.080 -REMARK 28 L N 122.100 53.483 23.080 -REMARK 29 E HN 7.900 57.653 23.080 -REMARK 29 E HA 4.440 57.653 23.080 -REMARK 29 E CA 56.594 57.653 23.080 -REMARK 29 E CB 31.494 57.653 23.080 -REMARK 29 E CG 35.400 57.653 23.080 -REMARK 29 E N 116.400 57.653 23.080 -REMARK 30 G HN 8.949 56.817 23.080 -REMARK 30 G HA2 4.100 56.817 23.080 -REMARK 30 G HA3 3.790 56.817 23.080 -REMARK 30 G CA 46.094 56.817 23.080 -REMARK 30 G N 103.583 56.817 23.080 -REMARK 31 C HN 7.440 52.120 23.080 -REMARK 31 C HA 4.840 52.120 23.080 -REMARK 31 C CA 55.994 52.120 23.080 -REMARK 31 C CB 29.694 52.120 23.080 -REMARK 31 C N 114.100 52.120 23.080 -REMARK 32 A HN 8.400 43.247 23.080 -REMARK 32 A HA 4.430 43.247 23.080 -REMARK 32 A CA 53.894 43.247 23.080 -REMARK 32 A CB 19.494 43.247 23.080 -REMARK 32 A N 122.300 43.247 23.080 - -DATA SEQUENCE MGAPTLPPAW QPFLKDHRIS TFKNWPFLEG CACTPERMAE AGFIHCPTEN -DATA SEQUENCE EPDLAQCFFC FKELEGWEPD DDPIEEHKKH SSGCAFLSVK KQFEELTLGE -DATA SEQUENCE FLKLDRERAK NKIAKET -DATA SEQUENCE FLKLDRERAK NKIAKET - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 G HA2 3.930 - 2 G CA 44.894 - 3 A HN 8.210 - 3 A HA 4.600 - 3 A CA 50.594 - 3 A CB 18.294 - 3 A N 124.700 - 4 P HA 4.530 - 4 P CA 63.094 - 4 P CB 32.094 - 4 P CG 27.294 - 5 T CA 61.292 - 5 T CB 69.481 - 5 T N 114.375 - 6 L HN 8.132 - 6 L HA 4.800 - 6 L CA 52.394 - 6 L CB 42.794 - 6 L CG 27.294 - 6 L N 125.386 - 7 P HA 4.570 - 7 P CA 61.294 - 7 P CB 30.594 - 8 P HA 4.080 - 8 P CA 65.794 - 8 P CB 32.094 - 8 P CG 27.594 - 9 A HA 4.210 - 9 A CA 54.494 - 9 A CB 18.594 - 10 W HN 8.120 - 10 W HA 5.330 - 10 W CA 55.394 - 10 W CB 31.194 - 10 W N 114.600 - 11 Q HN 7.410 - 11 Q HA 3.840 - 11 Q CA 60.694 - 11 Q CB 25.494 - 11 Q CG 34.394 - 11 Q N 119.800 - 12 P HA 3.980 - 12 P CA 65.194 - 12 P CB 31.194 - 12 P CG 28.194 - 13 F HN 7.560 - 13 F HA 3.350 - 13 F CA 60.394 - 13 F CB 38.894 - 13 F N 111.500 - 14 L HN 8.140 - 14 L HA 4.350 - 14 L CA 53.894 - 14 L CB 41.294 - 14 L CG 27.294 - 14 L N 121.600 - 15 K HN 7.225 - 15 K HA 3.520 - 15 K CA 60.994 - 15 K CB 32.094 - 15 K CG 25.194 - 15 K N 118.560 - 16 D HN 9.050 - 16 D HA 4.320 - 16 D CA 57.194 - 16 D CB 40.094 - 16 D N 115.900 - 17 H HN 7.010 - 17 H HA 4.250 - 17 H CA 59.494 - 17 H CB 30.594 - 17 H N 118.500 - 18 R HN 7.730 - 18 R HA 3.960 - 18 R CA 61.294 - 18 R N 118.000 - 19 I HN 8.850 - 19 I HA 3.630 - 19 I CA 66.094 - 19 I CB 37.894 - 19 I N 120.300 - 20 S HN 7.470 - 20 S HA 4.320 - 20 S CA 60.994 - 20 S CB 63.094 - 20 S N 116.700 - 21 T HN 7.420 - 21 T HA 4.220 - 21 T CA 63.494 - 21 T CB 69.994 - 21 T N 110.500 - 22 F HN 7.600 - 22 F HA 4.750 - 22 F CA 59.194 - 22 F CB 37.405 - 22 F N 120.000 - 33 C HN 7.840 - 33 C HA 4.530 - 33 C CA 56.494 - 33 C CB 25.494 - 33 C N 117.400 - 34 T HN 6.850 - 34 T HA 4.990 - 34 T CA 59.194 - 34 T CB 68.194 - 34 T N 108.700 - 36 E HN 8.280 - 36 E HA 3.640 - 36 E CA 60.394 - 36 E CB 29.094 - 36 E CG 36.494 - 36 E N 114.400 - 37 R HN 7.220 - 37 R HA 4.060 - 37 R CA 58.594 - 37 R CB 30.894 - 37 R CG 27.294 - 37 R N 119.000 - 38 M HN 8.580 - 38 M HA 3.950 - 38 M CA 56.594 - 38 M N 119.800 - 39 A HN 8.480 - 39 A HA 4.650 - 39 A CA 54.794 - 39 A CB 20.094 - 39 A N 121.300 - 40 E HN 8.810 - 40 E HA 4.120 - 40 E CA 59.194 - 40 E CB 29.694 - 40 E CG 35.894 - 40 E N 124.700 - 41 A HN 7.480 - 41 A HA 4.480 - 41 A CA 52.094 - 41 A CB 20.094 - 41 A N 117.200 - 42 G HN 7.690 - 42 G HA2 4.270 - 42 G HA3 3.040 - 42 G CA 44.594 - 42 G N 102.500 - 43 F HN 7.990 - 43 F HA 4.860 - 43 F CA 60.094 - 43 F CB 41.294 - 43 F N 118.000 - 44 I HN 8.570 - 44 I HA 4.250 - 44 I CA 59.194 - 44 I CB 41.294 - 44 I N 110.800 - 45 H HN 7.320 - 45 H HA 4.340 - 45 H CA 53.594 - 45 H CB 31.794 - 45 H N 125.200 - 46 C HN 8.900 - 46 C HA 4.810 - 46 C CA 54.194 - 46 C CB 28.194 - 46 C N 126.500 - 47 P HA 4.540 - 48 T HN 7.580 - 48 T HA 4.630 - 48 T CA 59.194 - 48 T CB 71.794 - 48 T N 110.240 - 49 E HA 3.960 - 50 N HN 8.060 - 50 N HA 4.740 - 50 N CA 53.694 - 50 N CB 39.494 - 50 N N 112.800 - 51 E HN 7.860 - 51 E HA 5.030 - 51 E CA 53.594 - 51 E CB 29.694 - 51 E CG 35.294 - 51 E N 118.700 - 52 P HA 4.610 - 52 P CA 64.594 - 52 P CB 32.094 - 52 P CG 27.294 - 53 D HN 8.620 - 53 D HA 4.720 - 53 D CA 52.094 - 53 D CB 40.094 - 53 D N 118.500 - 54 L HN 6.940 - 54 L HA 4.330 - 54 L CA 57.194 - 54 L CB 40.715 - 54 L N 119.000 - 55 A HN 8.910 - 55 A HA 5.510 - 55 A CA 49.694 - 55 A CB 22.794 - 55 A N 129.600 - 56 Q HN 9.070 - 56 Q HA 5.700 - 56 Q CA 52.994 - 56 Q CB 35.294 - 56 Q CG 33.894 - 56 Q N 120.000 - 57 C HN 8.530 - 57 C HA 4.120 - 57 C CA 58.894 - 57 C CB 30.594 - 57 C N 129.800 - 58 F HN 8.490 - 58 F HA 4.040 - 58 F CA 58.294 - 58 F CB 37.994 - 58 F N 128.800 - 59 F HN 8.940 - 59 F HA 3.020 - 59 F CA 60.094 - 59 F CB 41.294 - 59 F N 126.500 - 60 C HN 9.080 - 60 C HA 4.870 - 60 C CA 58.294 - 60 C CB 30.894 - 60 C N 117.200 - 61 F HN 6.930 - 61 F HA 4.200 - 61 F CA 60.694 - 61 F CB 35.194 - 61 F N 115.600 - 62 K HN 8.110 - 62 K HA 4.410 - 62 K CA 56.494 - 62 K CB 32.694 - 62 K CG 24.594 - 62 K N 122.600 - 63 E HN 8.640 - 63 E HA 5.420 - 63 E CA 54.494 - 63 E CB 31.494 - 63 E CG 36.794 - 63 E N 126.000 - 64 L HN 9.260 - 64 L HA 4.650 - 64 L CA 54.494 - 64 L CB 46.994 - 64 L CG 27.894 - 64 L N 123.600 - 65 E HN 8.350 - 65 E HA 4.950 - 65 E CA 53.594 - 65 E CB 32.094 - 65 E CG 34.194 - 65 E N 121.300 - 66 G HN 9.440 - 66 G HA2 3.890 - 66 G HA3 3.780 - 66 G CA 46.394 - 66 G N 112.600 - 67 W HN 8.010 - 67 W HA 4.090 - 67 W CA 57.194 - 67 W CB 29.994 - 67 W N 122.300 - 68 E HN 8.920 - 68 E HA 4.600 - 68 E CA 53.294 - 68 E N 123.900 - 69 P HA 3.260 - 69 P CA 65.194 - 69 P CB 31.794 - 69 P CG 27.294 - 70 D HN 7.630 - 70 D HA 4.810 - 70 D CA 53.594 - 70 D CB 40.394 - 70 D N 111.000 - 71 D HN 7.870 - 71 D HA 4.440 - 71 D CA 55.394 - 71 D CB 41.594 - 71 D N 123.100 - 72 D HN 8.810 - 72 D HA 4.990 - 72 D CA 50.294 - 72 D CB 42.494 - 72 D N 120.800 - 73 P HA 4.500 - 73 P CA 66.094 - 73 P CB 34.194 - 74 I HN 8.090 - 74 I HA 3.980 - 74 I CA 64.594 - 74 I CB 36.794 - 74 I N 116.700 - 75 E HN 7.540 - 75 E HA 4.080 - 75 E CA 58.594 - 75 E CB 29.394 - 75 E CG 35.894 - 75 E N 120.300 - 76 E HN 8.740 - 76 E HA 4.150 - 76 E CA 58.594 - 76 E CB 29.394 - 76 E N 117.700 - 77 H HN 8.440 - 77 H HA 4.380 - 77 H CA 58.294 - 77 H CB 30.294 - 77 H N 119.800 - 78 K HN 8.270 - 78 K HA 3.720 - 78 K CA 59.494 - 78 K CB 32.794 - 78 K CG 25.794 - 78 K N 116.900 - 79 K HN 7.880 - 79 K HA 3.890 - 79 K CA 58.894 - 79 K CB 32.694 - 79 K CG 24.594 - 79 K N 117.200 - 80 H HN 7.670 - 80 H HA 4.670 - 80 H CA 57.794 - 80 H CB 32.994 - 80 H N 113.800 - 81 S HN 8.360 - 81 S HA 4.730 - 81 S CA 55.394 - 81 S CB 61.894 - 81 S N 118.200 - 82 S HA 4.170 - 82 S CA 60.994 - 82 S CB 62.794 - 84 C HN 7.520 - 84 C HA 4.090 - 84 C CA 61.294 - 84 C CB 29.394 - 84 C N 123.900 - 85 A HN 9.220 - 85 A HA 4.040 - 85 A CA 54.794 - 85 A CB 17.994 - 85 A N 134.300 - 86 F HN 7.640 - 86 F HA 3.590 - 86 F CA 60.994 - 86 F CB 38.894 - 86 F N 119.300 - 87 L HN 7.110 - 87 L HA 3.730 - 87 L CA 56.194 - 87 L CB 41.594 - 87 L CG 26.694 - 87 L N 115.900 - 88 S HN 7.150 - 88 S HA 4.360 - 88 S CA 58.294 - 88 S CB 63.994 - 88 S N 111.000 - 89 V HN 7.060 - 89 V HA 3.750 - 89 V CA 63.694 - 89 V CB 31.194 - 89 V N 123.400 - 90 K HA 4.340 - 91 K HN 7.170 - 91 K HA 4.430 - 91 K CA 55.394 - 91 K CB 34.994 - 91 K CG 25.194 - 91 K N 118.700 - 92 Q HN 8.590 - 92 Q HA 4.360 - 92 Q CA 55.394 - 92 Q CB 29.094 - 92 Q CG 34.094 - 92 Q N 118.500 - 93 F HN 8.700 - 93 F HA 4.110 - 93 F CA 62.194 - 93 F CB 39.794 - 93 F N 122.800 - 94 E HN 9.250 - 94 E HA 3.720 - 94 E CA 59.394 - 94 E CB 29.094 - 94 E CG 37.694 - 94 E N 111.300 - 95 E HN 7.860 - 95 E HA 4.270 - 95 E CA 55.694 - 95 E CB 31.194 - 95 E CG 37.094 - 95 E N 115.700 - 96 L HN 7.420 - 96 L HA 4.170 - 96 L CA 55.694 - 96 L CB 42.794 - 96 L CG 26.694 - 96 L N 121.300 - 97 T HN 8.640 - 97 T CA 60.145 - 97 T CB 70.894 - 97 T N 110.800 - 98 L HN 8.710 - 98 L HA 3.760 - 98 L CA 57.194 - 98 L CB 40.694 - 98 L CG 27.294 - 98 L N 123.400 - 99 G HN 9.020 - 99 G HA2 3.920 - 99 G HA3 3.750 - 99 G CA 46.994 - 99 G N 104.100 - 100 E HN 7.810 - 100 E HA 3.970 - 100 E CA 58.894 - 100 E CB 30.894 - 100 E CG 37.394 - 100 E N 122.100 - 101 F HN 9.090 - 101 F HA 4.000 - 101 F CA 61.594 - 101 F CB 39.494 - 101 F N 121.200 - 102 L HN 8.920 - 102 L HA 3.710 - 102 L CA 58.094 - 102 L CB 40.694 - 102 L CG 27.294 - 102 L N 118.500 - 103 K HN 7.320 - 103 K HA 4.030 - 103 K N 119.000 - 104 L HN 7.920 - 104 L HA 4.380 - 104 L CA 57.994 - 104 L CB 42.194 - 104 L CG 27.294 - 104 L N 121.800 - 105 D HN 8.750 - 105 D HA 4.560 - 105 D CA 57.694 - 105 D CB 41.894 - 105 D N 119.500 - 106 R HN 7.790 - 106 R HA 4.120 - 106 R CA 59.194 - 106 R CB 30.294 - 106 R CG 27.594 - 106 R N 118.000 - 107 E HN 7.820 - 107 E HA 4.130 - 107 E CA 59.194 - 107 E CB 29.094 - 107 E CG 35.894 - 107 E N 121.300 - 108 R HN 8.340 - 108 R HA 3.430 - 108 R CA 59.494 - 108 R CB 29.394 - 108 R CG 28.194 - 108 R N 121.800 - 109 A HN 8.090 - 109 A HA 4.040 - 109 A CA 55.094 - 109 A CB 17.694 - 109 A N 120.300 - 110 K HN 7.690 - 110 K HA 3.980 - 110 K CA 59.494 - 110 K CB 31.794 - 110 K CG 25.194 - 110 K N 119.300 - 111 N HN 8.440 - 111 N HA 4.500 - 111 N CA 55.094 - 111 N CB 37.394 - 111 N N 120.600 - 112 K HN 8.330 - 112 K HA 2.970 - 112 K CA 59.194 - 112 K CB 32.394 - 112 K CG 24.394 - 112 K N 123.600 - 113 I HN 7.540 - 113 I HA 3.800 - 113 I CA 63.694 - 113 I CB 37.994 - 113 I N 118.500 - 114 A HN 7.960 - 114 A HA 4.120 - 114 A CA 54.794 - 114 A CB 17.994 - 114 A N 123.400 - 115 K HN 7.640 - 115 K HA 4.170 - 115 K CA 57.394 - 115 K CB 32.094 - 115 K CG 24.594 - 115 K N 118.200 - 116 E HN 7.940 - 116 E HA 4.160 - 116 E CA 57.794 - 116 E CB 29.694 - 116 E CG 36.394 - 116 E N 118.000 - 117 T HN 7.930 - 117 T HA 4.290 - 117 T CA 62.494 - 117 T CB 69.594 - 117 T N 112.300 - -S2 -2 0.321125853938 G -3 0.370416959635 A -4 0.461482610803 P -5 0.571879835683 T -6 0.650257828252 L -7 0.691502196648 P -8 0.768494696922 P -9 0.829169933793 A -10 0.892282864099 W -11 0.919719620695 Q -12 0.91222239487 P -13 0.912593459338 F -14 0.903326990232 L -15 0.91584630958 K -16 0.917361732563 D -17 0.924552649292 H -18 0.919280830882 R -19 0.902420426812 I -20 0.859305952502 S -21 0.812659355942 T -22 0.781721511709 F -33 0.821272297012 C -34 0.865635645349 T -36 0.902028858031 E -37 0.874771713418 R -38 0.857139750824 M -39 0.848965391655 A -40 0.858544313947 E -41 0.853523722462 A -42 0.856915126701 G -43 0.857632674482 F -44 0.868919339545 I -45 0.862361444795 H -46 0.857292715138 C -47 0.851776299648 P -48 0.844844304372 T -49 0.828029055323 E -50 0.783978036878 N -51 0.740350589995 E -52 0.706569422128 P -53 0.746066470389 D -54 0.818641146256 L -55 0.910807104312 A -56 0.923181452242 Q -57 0.911436762793 C -58 0.898029821546 F -59 0.901356074499 F -60 0.880558137594 C -61 0.876861005863 F -62 0.853197622934 K -63 0.870863031064 E -64 0.850199102476 L -65 0.832923638284 E -66 0.765776497374 G -67 0.767850567714 W -68 0.781536124303 E -69 0.847485602225 P -70 0.84473949258 D -71 0.840569549062 D -72 0.821214761144 D -73 0.831400375585 P -74 0.842323602323 I -75 0.856588445361 E -76 0.864908949616 E -77 0.874762320388 H -78 0.886545910286 K -79 0.886462252221 K -80 0.880283538934 H -81 0.872291063562 S -82 0.874322738484 S -84 0.890024297943 C -85 0.894844122418 A -86 0.889906051885 F -87 0.856155971785 L -88 0.797142140946 S -89 0.771725360577 V -90 0.745592298085 K -91 0.777021311426 K -92 0.80715962646 Q -93 0.86513826478 F -94 0.867603787881 E -95 0.811473836963 E -96 0.78870570088 L -97 0.785708092041 T -98 0.824498302218 L -99 0.841901106486 G -100 0.867613667067 E -101 0.886224469523 F -102 0.886900093659 L -103 0.874092301518 K -104 0.862849621619 L -105 0.866414754301 D -106 0.873474601276 R -107 0.883066563884 E -108 0.88863292484 R -109 0.878118052383 A -110 0.876629693397 K -111 0.873535770231 N -112 0.886619206874 K -113 0.863301780892 I -114 0.834070973825 A -115 0.763037441717 K -116 0.721740000765 E -117 0.688697398433 T - -pH -7.50 diff --git a/train_model/shifts/6346.tab b/train_model/shifts/6346.tab deleted file mode 100644 index 0086a2a..0000000 --- a/train_model/shifts/6346.tab +++ /dev/null @@ -1,892 +0,0 @@ - -DATA SEQUENCE KKDVEYRPLT LNALLAVGPG AGEAQGVPVK VLDCDTISQA KEKMLDQLYK -DATA SEQUENCE GVPLTQRPDP RTLDVEWRSG VAGHLILSDE DVTSEVQGLF RRLNTLQHYK -DATA SEQUENCE VPDGATVALV PCLTKHVLRE NQ - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 D N 122.539 - 3 D HN 8.439 - 3 D CA 54.933 - 3 D HA 4.595 - 3 D CB 41.096 - 3 D C 175.973 - 4 V N 119.219 - 4 V HN 8.024 - 4 V CA 62.036 - 4 V HA 4.123 - 4 V CB 32.766 - 4 V C 175.790 - 5 E N 124.631 - 5 E HN 8.470 - 5 E CA 56.536 - 5 E HA 4.308 - 5 E CB 30.336 - 5 E CG 36.224 - 5 E C 175.665 - 6 Y N 120.391 - 6 Y HN 7.768 - 6 Y CA 56.566 - 6 Y HA 4.966 - 6 Y CB 40.436 - 6 Y C 174.405 - 7 R N 122.581 - 7 R HN 9.007 - 7 R CA 52.894 - 7 R HA 4.851 - 7 R CB 31.423 - 7 R CG 26.417 - 7 R C 174.405 - 8 P CA 62.441 - 8 P HA 5.069 - 8 P CB 32.021 - 8 P CG 26.731 - 8 P C 175.997 - 9 L N 121.987 - 9 L HN 8.696 - 9 L CA 53.906 - 9 L HA 4.629 - 9 L CB 45.116 - 9 L CG 25.188 - 9 L C 175.509 - 10 T N 119.488 - 10 T HN 9.123 - 10 T CA 62.346 - 10 T HA 4.988 - 10 T CB 68.916 - 10 T C 174.497 - 11 L N 125.424 - 11 L HN 9.093 - 11 L CA 52.596 - 11 L HA 4.792 - 11 L CB 42.496 - 11 L CG 26.722 - 11 L C 175.492 - 12 N N 122.114 - 12 N HN 8.892 - 12 N CA 53.006 - 12 N HA 4.813 - 12 N CB 39.456 - 12 N CG 177.276 - 12 N C 172.963 - 13 A N 127.219 - 13 A HN 8.936 - 13 A CA 51.026 - 13 A HA 5.573 - 13 A CB 21.846 - 13 A C 176.547 - 14 L N 120.005 - 14 L HN 8.552 - 14 L CA 53.886 - 14 L HA 4.761 - 14 L CB 44.766 - 14 L CG 25.951 - 14 L C 175.195 - 15 L N 123.629 - 15 L HN 8.750 - 15 L CA 53.886 - 15 L HA 4.644 - 15 L CB 42.326 - 15 L CG 27.019 - 15 L C 175.394 - 16 A N 131.255 - 16 A HN 8.525 - 16 A CA 51.396 - 16 A HA 4.717 - 16 A CB 18.622 - 16 A C 176.029 - 17 V N 115.458 - 17 V HN 7.485 - 17 V CA 61.196 - 17 V HA 4.319 - 17 V CB 33.676 - 17 V C 175.697 - 18 G N 112.174 - 18 G HN 8.414 - 18 G CA 44.646 - 18 G HA3 4.109 - 18 G HA2 4.318 - 18 G C 175.697 - 19 P CA 64.145 - 19 P HA 4.470 - 19 P CB 31.520 - 19 P CG 26.740 - 19 P C 178.020 - 20 G N 110.242 - 20 G HN 8.764 - 20 G CA 45.606 - 20 G HA3 4.039 - 20 G HA2 4.039 - 20 G C 174.797 - 21 A N 123.888 - 21 A HN 7.903 - 21 A CA 53.536 - 21 A HA 4.233 - 21 A CB 19.056 - 21 A C 178.447 - 22 G N 107.192 - 22 G HN 8.519 - 22 G CA 45.666 - 22 G HA3 3.967 - 22 G HA2 3.967 - 22 G C 174.313 - 23 E N 120.301 - 23 E HN 8.074 - 23 E CA 56.256 - 23 E HA 4.398 - 23 E CB 29.996 - 23 E CG 36.245 - 23 E C 176.155 - 24 A N 125.080 - 24 A HN 7.926 - 24 A CA 52.536 - 24 A HA 4.307 - 24 A CB 19.426 - 24 A C 176.987 - 25 Q N 119.788 - 25 Q HN 8.337 - 25 Q CA 55.286 - 25 Q HA 4.415 - 25 Q CB 29.856 - 25 Q CG 33.865 - 25 Q C 176.176 - 26 G N 111.976 - 26 G HN 8.506 - 26 G CA 45.336 - 26 G HA3 4.237 - 26 G HA2 3.743 - 26 G C 173.583 - 27 V N 120.915 - 27 V HN 8.877 - 27 V CA 58.355 - 27 V HA 4.778 - 27 V CB 34.006 - 27 V C 173.583 - 28 P CA 62.491 - 28 P HA 5.125 - 28 P CB 32.166 - 28 P CG 27.266 - 28 P C 178.215 - 29 V N 123.431 - 29 V HN 9.114 - 29 V CA 60.866 - 29 V HA 4.374 - 29 V CB 34.736 - 29 V C 174.406 - 30 K N 128.334 - 30 K HN 8.824 - 30 K CA 56.466 - 30 K HA 5.017 - 30 K CB 31.696 - 30 K CG 24.317 - 30 K C 176.649 - 31 V N 119.375 - 31 V HN 9.021 - 31 V CA 59.236 - 31 V HA 4.639 - 31 V CB 34.146 - 31 V C 173.918 - 32 L N 120.772 - 32 L HN 8.669 - 32 L CA 53.296 - 32 L HA 5.151 - 32 L CB 44.876 - 32 L CG 26.661 - 32 L C 178.133 - 33 D N 122.202 - 33 D HN 9.206 - 33 D CA 56.997 - 33 D HA 4.156 - 33 D CB 38.829 - 33 D C 175.696 - 34 C N 113.292 - 34 C HN 7.426 - 34 C CA 56.249 - 34 C HA 4.719 - 34 C CB 28.159 - 34 C C 173.750 - 35 D N 126.247 - 35 D HN 7.914 - 35 D CA 55.456 - 35 D HA 4.734 - 35 D CB 40.406 - 35 D C 177.361 - 36 T N 111.562 - 36 T HN 8.513 - 36 T CA 61.076 - 36 T HA 4.935 - 36 T CB 69.756 - 36 T C 174.890 - 37 I N 120.811 - 37 I HN 7.770 - 37 I CA 63.436 - 37 I HA 3.626 - 37 I CB 32.546 - 37 I C 179.558 - 38 S N 118.226 - 38 S HN 10.138 - 38 S CA 61.846 - 38 S HA 3.875 - 38 S CB 64.206 - 38 S C 177.577 - 39 Q N 122.951 - 39 Q HN 7.849 - 39 Q CA 59.056 - 39 Q HA 4.104 - 39 Q CB 28.406 - 39 Q CG 34.744 - 39 Q C 179.669 - 40 A N 123.735 - 40 A HN 9.106 - 40 A CA 55.486 - 40 A HA 4.005 - 40 A CB 16.836 - 40 A C 179.037 - 41 K N 120.032 - 41 K HN 9.134 - 41 K CA 60.346 - 41 K HA 3.901 - 41 K CB 31.646 - 41 K CG 23.980 - 41 K C 178.031 - 42 E N 118.803 - 42 E HN 7.765 - 42 E CA 60.346 - 42 E HA 3.921 - 42 E CB 29.086 - 42 E CG 36.063 - 42 E C 178.866 - 43 K N 119.044 - 43 K HN 7.611 - 43 K CA 60.256 - 43 K HA 4.185 - 43 K CB 32.336 - 43 K CG 26.884 - 43 K C 180.556 - 44 M N 118.922 - 44 M HN 8.605 - 44 M CA 60.086 - 44 M HA 3.939 - 44 M CB 33.946 - 44 M CG 31.580 - 44 M C 178.128 - 45 L N 121.475 - 45 L HN 8.790 - 45 L CA 59.236 - 45 L HA 4.005 - 45 L CB 41.496 - 45 L CG 27.084 - 45 L C 178.246 - 46 D N 117.188 - 46 D HN 7.958 - 46 D CA 57.116 - 46 D HA 4.423 - 46 D CB 40.656 - 46 D C 178.110 - 47 Q N 113.924 - 47 Q HN 7.200 - 47 Q CA 57.086 - 47 Q HA 4.361 - 47 Q CB 29.196 - 47 Q CG 33.572 - 47 Q C 178.627 - 48 L N 120.696 - 48 L HN 8.791 - 48 L CA 57.416 - 48 L HA 4.049 - 48 L CB 41.816 - 48 L CG 26.846 - 48 L C 177.730 - 49 Y N 115.458 - 49 Y HN 8.124 - 49 Y CA 58.196 - 49 Y HA 4.474 - 49 Y CB 35.976 - 49 Y C 174.635 - 50 K N 122.270 - 50 K HN 6.796 - 50 K CA 59.226 - 50 K HA 4.112 - 50 K CB 31.696 - 50 K CG 23.790 - 50 K C 178.157 - 51 G N 113.947 - 51 G HN 9.117 - 51 G CA 45.536 - 51 G HA3 4.163 - 51 G HA2 3.810 - 51 G C 173.931 - 52 V N 123.480 - 52 V HN 8.112 - 52 V CA 60.056 - 52 V HA 4.559 - 52 V CB 32.726 - 52 V C 173.937 - 53 P CA 63.444 - 53 P HA 4.470 - 53 P CB 32.322 - 53 P CG 27.639 - 53 P C 177.733 - 54 L N 123.463 - 54 L HN 8.676 - 54 L CA 58.936 - 54 L HA 4.630 - 54 L CB 41.116 - 54 L CG 26.806 - 54 L C 179.461 - 55 T N 106.073 - 55 T HN 7.651 - 55 T CA 67.356 - 55 T HA 4.154 - 55 T CB 68.676 - 55 T C 175.594 - 56 Q N 119.149 - 56 Q HN 7.855 - 56 Q CA 55.186 - 56 Q HA 4.455 - 56 Q CB 29.416 - 56 Q CG 34.158 - 56 Q C 175.185 - 57 R N 120.845 - 57 R HN 7.165 - 57 R CA 54.166 - 57 R HA 4.005 - 57 R CB 30.636 - 57 R CG 27.566 - 57 R C 175.185 - 58 P CA 62.366 - 58 P HA 4.370 - 58 P CB 31.536 - 58 P CG 26.830 - 58 P C 175.257 - 59 D N 121.955 - 59 D HN 8.459 - 59 D CA 51.558 - 59 D HA 4.674 - 59 D CB 41.717 - 59 D C 175.257 - 60 P CA 65.435 - 60 P HA 3.930 - 60 P CB 32.075 - 60 P CG 27.002 - 60 P C 177.654 - 61 R N 116.107 - 61 R HN 8.545 - 61 R CA 58.296 - 61 R HA 4.205 - 61 R CB 29.366 - 61 R CG 26.796 - 61 R C 177.853 - 62 T N 107.907 - 62 T HN 8.052 - 62 T CA 62.496 - 62 T HA 4.454 - 62 T CB 69.656 - 62 T C 173.739 - 63 L N 123.464 - 63 L HN 7.440 - 63 L CA 53.536 - 63 L HA 5.255 - 63 L CB 45.406 - 63 L CG 26.746 - 63 L C 175.374 - 64 D N 122.457 - 64 D HN 9.540 - 64 D CA 52.446 - 64 D HA 5.287 - 64 D CB 45.166 - 64 D C 175.260 - 65 V N 119.006 - 65 V HN 8.756 - 65 V CA 62.156 - 65 V HA 4.422 - 65 V CB 32.026 - 65 V C 173.459 - 66 E N 129.067 - 66 E HN 9.637 - 66 E CA 54.306 - 66 E HA 5.106 - 66 E CB 34.136 - 66 E CG 38.258 - 66 E C 175.295 - 67 W N 130.034 - 67 W HN 9.633 - 67 W CA 54.686 - 67 W HA 5.287 - 67 W CB 29.816 - 67 W C 175.706 - 68 R N 130.818 - 68 R HN 8.637 - 68 R CA 55.456 - 68 R HA 4.481 - 68 R CB 28.586 - 68 R CG 26.169 - 68 R C 175.020 - 69 S N 118.801 - 69 S HN 7.514 - 69 S CA 58.586 - 69 S HA 4.167 - 69 S CB 63.566 - 69 S C 174.979 - 70 G N 113.139 - 70 G HN 8.587 - 70 G CA 45.666 - 70 G HA3 3.975 - 70 G HA2 3.828 - 70 G C 174.771 - 71 V N 119.879 - 71 V HN 8.045 - 71 V CA 63.868 - 71 V HA 4.063 - 71 V CB 32.096 - 71 V C 176.568 - 72 A N 123.360 - 72 A HN 8.047 - 72 A CA 52.246 - 72 A HA 4.325 - 72 A CB 18.976 - 72 A C 177.209 - 73 G N 107.664 - 73 G HN 7.636 - 73 G CA 44.976 - 73 G HA3 3.978 - 73 G HA2 3.691 - 73 G C 173.559 - 74 H N 120.442 - 74 H HN 8.400 - 74 H CA 54.796 - 74 H HA 5.092 - 74 H CB 29.936 - 74 H C 174.392 - 75 L N 125.554 - 75 L HN 8.545 - 75 L CA 54.396 - 75 L HA 4.736 - 75 L CB 44.936 - 75 L CG 26.336 - 75 L C 175.370 - 76 I N 126.535 - 76 I HN 8.671 - 76 I CA 59.426 - 76 I HA 4.734 - 76 I CB 35.736 - 76 I C 176.284 - 77 L N 129.675 - 77 L HN 8.963 - 77 L CA 53.216 - 77 L HA 4.281 - 77 L CB 41.336 - 77 L CG 25.580 - 77 L C 174.886 - 78 S N 115.412 - 78 S HN 8.463 - 78 S CA 57.466 - 78 S HA 4.725 - 78 S CB 65.756 - 78 S C 173.243 - 79 D N 122.900 - 79 D HN 8.814 - 79 D CA 57.626 - 79 D HA 4.707 - 79 D CB 40.936 - 79 D C 176.925 - 80 E N 116.249 - 80 E HN 7.870 - 80 E CA 55.356 - 80 E HA 4.651 - 80 E CB 32.556 - 80 E CG 36.506 - 80 E C 174.289 - 81 D N 123.208 - 81 D HN 8.801 - 81 D CA 53.399 - 81 D HA 4.718 - 81 D CB 41.599 - 81 D C 177.301 - 82 V N 116.528 - 82 V HN 8.171 - 82 V CA 64.306 - 82 V HA 4.247 - 82 V CB 31.596 - 82 V C 176.625 - 83 T N 113.394 - 83 T HN 8.320 - 83 T CA 62.446 - 83 T HA 4.523 - 83 T CB 70.146 - 83 T C 175.571 - 84 S N 119.445 - 84 S HN 8.069 - 84 S CA 60.566 - 84 S HA 3.875 - 84 S CB 63.916 - 84 S C 174.082 - 85 E N 125.165 - 85 E HN 8.763 - 85 E CA 56.836 - 85 E HA 4.369 - 85 E CB 30.316 - 85 E CG 36.208 - 85 E C 175.836 - 86 V N 122.746 - 86 V HN 8.394 - 86 V CA 62.196 - 86 V HA 4.329 - 86 V CB 32.856 - 86 V C 175.983 - 87 Q N 126.370 - 87 Q HN 8.635 - 87 Q CA 55.236 - 87 Q HA 4.504 - 87 Q CB 29.536 - 87 Q CG 33.572 - 87 Q C 175.859 - 88 G N 114.267 - 88 G HN 8.752 - 88 G CA 46.376 - 88 G HA3 4.046 - 88 G HA2 3.732 - 88 G C 174.248 - 89 L N 124.848 - 89 L HN 8.497 - 89 L CA 55.276 - 89 L HA 4.209 - 89 L CB 41.536 - 89 L CG 26.383 - 89 L C 176.797 - 90 F N 119.153 - 90 F HN 7.946 - 90 F CA 57.096 - 90 F HA 4.826 - 90 F CB 40.486 - 90 F C 174.590 - 91 R N 123.930 - 91 R HN 8.404 - 91 R CA 55.236 - 91 R HA 4.566 - 91 R CB 30.796 - 91 R CG 26.774 - 91 R C 175.488 - 92 R N 125.167 - 92 R HN 8.541 - 92 R CA 55.286 - 92 R HA 4.400 - 92 R CB 30.796 - 92 R CG 26.501 - 92 R C 176.807 - 93 L N 126.585 - 93 L HN 8.583 - 93 L CA 55.266 - 93 L HA 4.416 - 93 L CB 41.396 - 93 L CG 26.965 - 93 L C 177.632 - 94 N N 123.334 - 94 N HN 9.760 - 94 N CA 53.896 - 94 N HA 4.114 - 94 N CB 37.706 - 94 N CG 176.038 - 94 N C 173.967 - 95 T N 108.354 - 95 T HN 6.643 - 95 T CA 58.776 - 95 T HA 5.281 - 95 T CB 73.106 - 95 T C 176.477 - 96 L N 119.384 - 96 L HN 7.804 - 96 L CA 58.916 - 96 L HA 4.072 - 96 L CB 39.820 - 96 L CG 26.824 - 96 L C 179.891 - 97 Q N 120.444 - 97 Q HN 8.663 - 97 Q CA 58.886 - 97 Q HA 4.187 - 97 Q CB 28.146 - 97 Q CG 33.572 - 97 Q C 179.342 - 98 H N 121.980 - 98 H HN 8.044 - 98 H CA 60.036 - 98 H HA 4.152 - 98 H CB 29.096 - 98 H C 176.489 - 99 Y N 114.476 - 99 Y HN 7.090 - 99 Y CA 59.776 - 99 Y HA 4.284 - 99 Y CB 40.516 - 99 Y C 173.476 - 100 K N 114.376 - 100 K HN 7.862 - 100 K CA 56.866 - 100 K HA 3.821 - 100 K CB 28.226 - 100 K CG 24.244 - 100 K C 176.147 - 101 V N 121.363 - 101 V HN 6.860 - 101 V CA 60.936 - 101 V HA 2.921 - 101 V CB 31.546 - 101 V C 176.147 - 102 P CA 61.857 - 102 P HA 4.602 - 102 P CB 31.914 - 102 P CG 26.618 - 102 P C 175.612 - 103 D N 116.843 - 103 D HN 8.242 - 103 D CA 56.196 - 103 D HA 4.318 - 103 D CB 40.866 - 103 D C 178.453 - 104 G N 115.782 - 104 G HN 8.871 - 104 G CA 45.606 - 104 G HA3 4.173 - 104 G HA2 3.692 - 104 G C 174.277 - 105 A N 122.388 - 105 A HN 7.512 - 105 A CA 53.086 - 105 A HA 4.249 - 105 A CB 20.086 - 105 A C 176.206 - 106 T N 119.014 - 106 T HN 9.118 - 106 T CA 62.736 - 106 T HA 5.384 - 106 T CB 69.206 - 106 T C 174.114 - 107 V N 125.392 - 107 V HN 8.730 - 107 V CA 59.027 - 107 V HA 5.251 - 107 V CB 34.626 - 107 V C 172.822 - 108 A N 125.858 - 108 A HN 9.629 - 108 A CA 49.230 - 108 A HA 5.488 - 108 A CB 21.916 - 108 A C 176.349 - 109 L N 121.154 - 109 L HN 8.478 - 109 L CA 53.316 - 109 L HA 5.449 - 109 L CB 41.526 - 109 L CG 27.478 - 109 L C 175.404 - 110 V N 117.085 - 110 V HN 8.670 - 110 V CA 57.136 - 110 V HA 4.943 - 110 V CB 32.836 - 110 V C 175.404 - 111 P CA 63.908 - 111 P HA 4.607 - 111 P CB 31.662 - 111 P CG 28.123 - 111 P C 177.192 - 112 C N 122.413 - 112 C HN 8.278 - 112 C CA 58.766 - 112 C HA 4.479 - 112 C CB 27.326 - 112 C C 175.288 - 113 L N 127.609 - 113 L HN 8.687 - 113 L CA 55.556 - 113 L HA 4.422 - 113 L CB 41.726 - 113 L CG 26.604 - 113 L C 177.704 - 114 T N 115.661 - 114 T HN 8.062 - 114 T CA 62.416 - 114 T HA 4.279 - 114 T CB 69.666 - 114 T C 174.172 - 115 K N 124.447 - 115 K HN 8.275 - 115 K CA 56.186 - 115 K HA 4.318 - 115 K CB 32.586 - 115 K CG 24.226 - 115 K C 176.112 - 116 H N 121.847 - 116 H HN 8.434 - 116 H CA 56.026 - 116 H HA 4.676 - 116 H CB 30.124 - 116 H C 174.982 - 117 V N 122.571 - 117 V HN 8.193 - 117 V CA 62.416 - 117 V HA 4.101 - 117 V CB 32.496 - 117 V C 175.791 - 118 L N 126.924 - 118 L HN 8.417 - 118 L CA 55.166 - 118 L HA 4.402 - 118 L CB 41.746 - 118 L CG 26.431 - 118 L C 177.073 - 119 R N 123.138 - 119 R HN 8.412 - 119 R CA 56.256 - 119 R HA 4.368 - 119 R CB 30.496 - 119 R CG 26.545 - 119 R C 176.170 - 120 E N 122.323 - 120 E HN 8.594 - 120 E CA 57.016 - 120 E HA 4.318 - 120 E CB 30.026 - 120 E CG 36.239 - 120 E C 176.210 - 121 N N 119.697 - 121 N HN 8.544 - 121 N CA 53.566 - 121 N HA 4.718 - 121 N CB 38.836 - 121 N CG 177.943 - 121 N C 174.176 - 122 Q N 125.466 - 122 Q HN 7.944 - 122 Q CA 57.500 - 122 Q HA 4.150 - 122 Q CB 30.026 - 122 Q CG 34.087 - -S2 -3 0.568052964076 D -4 0.588410681495 V -5 0.656937356908 E -6 0.72882171752 Y -7 0.802131155288 R -8 0.834984079073 P -9 0.844776141314 L -10 0.845398021257 T -11 0.85552085692 L -12 0.858593447807 N -13 0.873763697533 A -14 0.864336611234 L -15 0.846944583013 L -16 0.827459609842 A -17 0.792200142203 V -18 0.746365922299 G -19 0.612674433091 P -20 0.484872470662 G -21 0.355377440293 A -22 0.308097719877 G -23 0.314802342135 E -24 0.399953511357 A -25 0.526790050953 Q -26 0.670733610921 G -27 0.789115093964 V -28 0.837213923043 P -29 0.858810084311 V -30 0.864306697674 K -31 0.883099861238 V -32 0.889098978876 L -33 0.887424521019 D -34 0.866195491993 C -35 0.86040721086 D -36 0.865525030321 T -37 0.88964276863 I -38 0.90087344858 S -39 0.898519602707 Q -40 0.893620714455 A -41 0.896121552169 K -42 0.906163532143 E -43 0.907663567093 K -44 0.906154948282 M -45 0.897041704757 L -46 0.886740756878 D -47 0.85046952821 Q -48 0.82119514263 L -49 0.796001049456 Y -50 0.790009058236 K -51 0.743161883176 G -52 0.730007352713 V -53 0.745738671828 P -54 0.809565864456 L -55 0.839468453365 T -56 0.801793158251 Q -57 0.776884684184 R -58 0.760692897379 P -59 0.784520657402 D -60 0.787478460362 P -61 0.808789364818 R -62 0.822369081629 T -63 0.852455584487 L -64 0.858993118214 D -65 0.871941307148 V -66 0.87732658018 E -67 0.86229019371 W -68 0.780057696487 R -69 0.65551585081 S -70 0.600389038708 G -71 0.589048425981 V -72 0.62629102241 A -73 0.656443965737 G -74 0.712314440682 H -75 0.786503176267 L -76 0.832936890701 I -77 0.844725441187 L -78 0.839318398999 S -79 0.839158016493 D -80 0.809294455818 E -81 0.750896921026 D -82 0.712851231099 V -83 0.690708445263 T -84 0.697513706333 S -85 0.647693830515 E -86 0.634232416623 V -87 0.616062328127 Q -88 0.656263577631 G -89 0.670137377816 L -90 0.701544123961 F -91 0.683688437938 R -92 0.702417090383 R -93 0.742089710007 L -94 0.835916377158 N -95 0.894859634816 T -96 0.906910021296 L -97 0.903055199874 Q -98 0.89791422159 H -99 0.892902444831 Y -100 0.882036636874 K -101 0.880262935458 V -102 0.864638679759 P -103 0.852387464223 D -104 0.828613975639 G -105 0.847122285866 A -106 0.879803771735 T -107 0.922045395527 V -108 0.928431527827 A -109 0.906257457159 L -110 0.854019057504 V -111 0.669320495686 P -112 0.549195234465 C -113 0.447141910309 L -114 0.462323302211 T -115 0.457364335604 K -116 0.45953009448 H -117 0.351073080906 V -118 0.254593065288 L -119 0.165666052926 R -120 0.111244059305 E -121 0.0785021863977 N -122 0.0617421670182 Q - -pH -6.80 diff --git a/train_model/shifts/6348.tab b/train_model/shifts/6348.tab deleted file mode 100644 index db48d97..0000000 --- a/train_model/shifts/6348.tab +++ /dev/null @@ -1,178 +0,0 @@ - -DATA SEQUENCE MNQGKIWTVV NPAIGIPALL GSVTVIAILV HLAILSHTTW FPAYWQGGVK -DATA SEQUENCE KAA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 10 V N 120.500 - 10 V CA 60.720 - 10 V C 174.569 - 10 V CB 32.720 - 11 N N 125.000 - 11 N CA 51.520 - 11 N C 177.869 - 11 N CB 41.120 - 11 N CG 179.820 - 12 P N 144.800 - 12 P CA 65.020 - 12 P C 177.169 - 12 P CB 32.120 - 12 P CG 26.420 - 13 A N 115.300 - 13 A CA 55.020 - 13 A C 181.369 - 13 A CB 18.220 - 14 I N 119.700 - 14 I CA 64.620 - 14 I C 178.869 - 14 I CB 37.120 - 15 G N 105.000 - 15 G CA 47.420 - 15 G C 174.369 - 16 I N 117.300 - 16 I CA 66.420 - 16 I C 175.669 - 16 I CB 33.720 - 17 P N 131.700 - 17 P CA 66.020 - 17 P C 178.169 - 17 P CB 31.720 - 17 P CG 28.920 - 18 A CA 54.820 - 18 A CB 18.420 - 19 L CB 40.720 - 19 L CG 25.520 - 20 L N 120.200 - 20 L CA 53.120 - 20 L C 178.769 - 20 L CB 45.020 - 20 L CG 27.120 - 21 G N 108.800 - 21 G CA 47.820 - 21 G C 176.369 - 22 S N 118.800 - 22 S CA 63.320 - 22 S C 175.769 - 22 S CB 64.220 - 23 V N 120.600 - 23 V CA 67.420 - 23 V C 177.569 - 23 V CB 32.620 - 24 T N 115.000 - 24 T CA 67.620 - 24 T CB 68.720 - 25 V N 122.900 - 25 V CA 66.220 - 25 V C 179.569 - 27 A N 120.800 - 27 A CA 55.020 - 27 A C 181.469 - 27 A CB 18.820 - 28 I N 119.300 - 28 I CA 66.820 - 28 I C 176.669 - 28 I CB 37.820 - 29 L N 120.500 - 29 L CA 57.820 - 29 L CB 41.020 - 29 L CG 26.120 - 30 V N 118.300 - 30 V CA 66.720 - 30 V C 177.769 - 30 V CB 30.420 - 31 H N 112.400 - 31 H CA 62.020 - 31 H C 177.269 - 31 H CB 26.920 - 31 H CG 128.620 - 32 L CA 57.320 - 32 L C 177.969 - 32 L CB 41.520 - 32 L CG 26.720 - 33 A N 120.400 - 33 A CA 55.120 - 33 A C 180.669 - 33 A CB 16.720 - 34 I N 121.400 - 34 I CA 65.920 - 34 I C 177.169 - 34 I CB 37.220 - 35 L N 119.000 - 35 L CA 57.920 - 35 L CB 41.420 - 35 L CG 26.220 - 36 S N 114.900 - 36 S CA 61.820 - 36 S C 177.369 - 36 S CB 63.320 - 38 T N 105.000 - 38 T CA 59.620 - 38 T C 174.869 - 38 T CB 74.120 - 39 T N 107.200 - 39 T CA 59.520 - 39 T C 173.269 - 39 T CB 67.620 - 40 W N 118.600 - 40 W CA 57.020 - 40 W C 177.969 - 40 W CB 29.420 - 40 W CG 112.420 - 41 F N 122.400 - 41 F CA 58.420 - 41 F C 174.169 - 41 F CB 34.320 - 41 F CG 138.220 - 42 P N 135.300 - 42 P CA 66.520 - 42 P C 178.769 - 42 P CB 31.520 - 42 P CG 28.520 - 43 A N 120.800 - 43 A CA 53.920 - 43 A C 183.069 - 43 A CB 18.420 - 45 W N 118.600 - 45 W CA 57.520 - 45 W C 177.869 - 45 W CB 29.320 - 45 W CG 108.820 - -S2 -10 0.850907334323 V -11 0.862509061289 N -12 0.868944349232 P -13 0.891819758605 A -14 0.904301912574 I -15 0.916150695702 G -16 0.918291327531 I -17 0.892357479662 P -18 0.871075225708 A -19 0.85820954204 L -20 0.870743200922 L -21 0.886476119162 G -22 0.903954700249 S -23 0.91625320253 V -24 0.925571468676 T -25 0.925519408238 V -27 0.915323991883 A -28 0.908323032046 I -29 0.913077372776 L -30 0.921197898344 V -31 0.931644468574 H -32 0.920090145445 L -33 0.912807187369 A -34 0.903699967305 I -35 0.905070287988 L -36 0.902347740766 S -38 0.888117726879 T -39 0.878538857845 T -40 0.872745870223 W -41 0.885935206587 F -42 0.898388433663 P -43 0.900222511658 A -45 0.856293307654 W - -pH -1.00 diff --git a/train_model/shifts/6363.tab b/train_model/shifts/6363.tab deleted file mode 100644 index 58bb4b4..0000000 --- a/train_model/shifts/6363.tab +++ /dev/null @@ -1,470 +0,0 @@ -REMARK 8 R CA 54.500 18.380 10.959 -REMARK 8 R HA 5.235 18.380 10.959 -REMARK 8 R CB 33.500 18.380 10.959 -REMARK 8 R CG 27.400 18.380 10.959 -REMARK 9 D N 123.800 24.533 10.959 -REMARK 9 D HN 9.740 24.533 10.959 -REMARK 9 D CA 55.900 24.533 10.959 -REMARK 9 D HA 4.445 24.533 10.959 -REMARK 9 D CB 40.800 24.533 10.959 -REMARK 10 D N 120.000 23.133 10.959 -REMARK 10 D HN 8.310 23.133 10.959 -REMARK 10 D CA 54.100 23.133 10.959 -REMARK 10 D HA 4.355 23.133 10.959 -REMARK 10 D CB 39.500 23.133 10.959 -REMARK 11 C N 122.000 17.647 10.959 -REMARK 11 C HN 8.020 17.647 10.959 -REMARK 35 D N 115.700 23.377 10.959 -REMARK 35 D HN 8.090 23.377 10.959 -REMARK 35 D CA 55.400 23.377 10.959 -REMARK 35 D HA 4.205 23.377 10.959 -REMARK 35 D CB 41.500 23.377 10.959 -REMARK 36 D N 116.600 30.150 10.959 -REMARK 36 D HN 9.000 30.150 10.959 -REMARK 36 D CA 55.300 30.150 10.959 -REMARK 36 D HA 4.425 30.150 10.959 -REMARK 36 D CB 40.100 30.150 10.959 -REMARK 37 D N 121.000 28.833 10.959 -REMARK 37 D HN 7.710 28.833 10.959 -REMARK 37 D CA 52.800 28.833 10.959 -REMARK 37 D HA 4.865 28.833 10.959 -REMARK 37 D CB 42.800 28.833 10.959 -REMARK 38 A N 128.300 21.973 10.959 -REMARK 38 A HN 8.770 21.973 10.959 -REMARK 38 A CA 55.400 21.973 10.959 -REMARK 38 A HA 4.125 21.973 10.959 -REMARK 38 A CB 18.200 21.973 10.959 -REMARK 75 A N 123.000 27.010 10.959 -REMARK 75 A HN 7.020 27.010 10.959 -REMARK 75 A CA 51.200 27.010 10.959 -REMARK 75 A HA 4.015 27.010 10.959 -REMARK 75 A CB 17.700 27.010 10.959 -REMARK 76 P CA 63.200 36.317 10.959 -REMARK 76 P HA 4.285 36.317 10.959 -REMARK 76 P CB 31.600 36.317 10.959 -REMARK 76 P CG 27.400 36.317 10.959 - -DATA SEQUENCE MALTLYQRDD CHLCDQAVEA LAQARAGAFF SVFIDDDAAL ESAYGLRVPV -DATA SEQUENCE LRDPMGRELD WPFDAPRLRA WLDAAPHA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M CA 58.800 - 1 M HA 3.975 - 1 M CB 30.600 - 1 M CG 36.000 - 2 A N 120.700 - 2 A HN 8.300 - 2 A CA 51.600 - 2 A HA 4.055 - 2 A CB 19.700 - 3 L N 120.400 - 3 L HN 8.110 - 3 L CA 54.000 - 3 L HA 4.775 - 3 L CB 44.200 - 3 L CG 26.800 - 4 T N 117.400 - 4 T HN 8.800 - 4 T CA 62.700 - 4 T HA 4.915 - 4 T CB 70.800 - 5 L N 128.400 - 5 L HN 9.000 - 5 L CA 52.700 - 5 L HA 5.035 - 5 L CB 43.800 - 5 L CG 27.600 - 6 Y N 128.700 - 6 Y HN 9.330 - 6 Y CA 58.100 - 6 Y HA 4.915 - 6 Y CB 38.600 - 7 Q N 118.200 - 7 Q HN 8.510 - 7 Q HA 4.825 - 7 Q CB 33.900 - 7 Q CG 34.800 - 13 L N 124.300 - 13 L HN 8.670 - 13 L CA 56.600 - 13 L HA 3.565 - 13 L CB 39.700 - 13 L CG 26.500 - 14 C N 122.700 - 14 C HN 8.560 - 14 C HA 3.665 - 14 C CB 27.600 - 15 D N 118.600 - 15 D HN 7.580 - 15 D CA 57.400 - 15 D HA 4.315 - 15 D CB 39.600 - 16 Q N 120.000 - 16 Q HN 7.390 - 16 Q CA 58.800 - 16 Q HA 4.075 - 16 Q CB 29.400 - 16 Q CG 34.900 - 17 A N 125.000 - 17 A HN 7.840 - 17 A CA 55.300 - 17 A HA 4.085 - 17 A CB 18.700 - 18 V N 118.200 - 18 V HN 7.700 - 18 V CA 67.100 - 18 V HA 3.365 - 18 V CB 31.700 - 19 E N 120.100 - 19 E HN 7.440 - 19 E CA 58.700 - 19 E HA 4.235 - 19 E CB 29.100 - 19 E CG 35.800 - 20 A N 122.900 - 20 A HN 8.060 - 20 A CA 55.200 - 20 A HA 4.245 - 20 A CB 17.100 - 21 L N 118.800 - 21 L HN 7.890 - 21 L CA 58.800 - 21 L HA 3.675 - 21 L CB 41.100 - 21 L CG 27.700 - 22 A N 120.900 - 22 A HN 7.390 - 22 A CA 54.800 - 22 A HA 4.255 - 22 A CB 17.800 - 23 Q N 120.200 - 23 Q HN 8.530 - 23 Q CA 58.300 - 23 Q HA 4.055 - 23 Q CB 28.600 - 23 Q CG 33.500 - 24 A N 119.100 - 24 A HN 8.250 - 24 A CA 51.900 - 24 A HA 4.295 - 24 A CB 19.400 - 25 R N 114.900 - 25 R HN 7.780 - 25 R CA 56.300 - 25 R HA 4.035 - 25 R CB 26.100 - 25 R CG 27.300 - 26 A N 117.900 - 26 A HN 7.760 - 26 A CA 53.500 - 26 A HA 3.925 - 26 A CB 20.900 - 27 G N 105.800 - 27 G HN 8.220 - 27 G CA 43.700 - 27 G HA2 4.030 - 27 G HA3 3.520 - 28 A N 121.700 - 28 A HN 8.050 - 28 A CA 52.600 - 28 A HA 4.155 - 28 A CB 19.100 - 29 F N 117.000 - 29 F HN 7.800 - 29 F CA 54.700 - 29 F HA 5.245 - 29 F CB 42.000 - 30 F N 120.700 - 30 F HN 8.840 - 30 F CA 56.100 - 30 F HA 4.715 - 30 F CB 40.700 - 31 S N 119.900 - 31 S HN 8.650 - 31 S CA 57.900 - 31 S HA 5.065 - 31 S CB 64.400 - 32 V N 126.800 - 32 V HN 8.230 - 32 V CA 61.200 - 32 V HA 3.995 - 32 V CB 33.900 - 33 F N 126.300 - 33 F HN 8.770 - 33 F CA 58.200 - 33 F HA 4.935 - 33 F CB 39.200 - 34 I N 115.700 - 34 I HN 8.560 - 34 I CA 62.100 - 34 I HA 4.245 - 34 I CB 38.300 - 39 A N 120.700 - 39 A HN 8.110 - 39 A CA 54.900 - 39 A HA 4.225 - 39 A CB 18.200 - 40 L N 120.700 - 40 L HN 8.310 - 40 L CA 57.300 - 40 L HA 4.265 - 40 L CB 41.600 - 40 L CG 26.700 - 41 E N 121.200 - 41 E HN 9.140 - 41 E CA 59.900 - 41 E HA 3.945 - 41 E CB 28.900 - 41 E CG 35.700 - 42 S N 114.200 - 42 S HN 7.860 - 42 S CA 61.300 - 42 S HA 4.145 - 42 S CB 62.400 - 43 A N 120.100 - 43 A HN 7.320 - 43 A CA 54.400 - 43 A HA 4.005 - 43 A CB 19.500 - 44 Y N 111.500 - 44 Y HN 8.440 - 44 Y CA 58.700 - 44 Y HA 4.515 - 44 Y CB 40.000 - 45 G N 111.500 - 45 G HN 8.440 - 45 G CA 48.200 - 45 G HA2 4.170 - 45 G HA3 3.470 - 46 L N 117.100 - 46 L HN 8.300 - 46 L CA 54.900 - 46 L HA 4.535 - 46 L CB 41.600 - 46 L CG 26.700 - 47 R N 117.200 - 47 R HN 7.670 - 47 R CA 55.800 - 47 R HA 4.375 - 47 R CB 35.900 - 47 R CG 25.600 - 48 V N 109.000 - 48 V HN 7.020 - 48 V CA 60.700 - 48 V HA 3.985 - 48 V CB 31.800 - 49 P CA 62.500 - 49 P HA 4.915 - 49 P CB 34.900 - 49 P CG 25.500 - 50 V N 120.000 - 50 V HN 7.700 - 50 V CA 60.500 - 50 V HA 5.005 - 50 V CB 37.100 - 51 L N 128.400 - 51 L HN 8.850 - 51 L CA 52.000 - 51 L HA 5.295 - 51 L CB 46.100 - 51 L CG 26.400 - 52 R N 124.600 - 52 R HN 9.420 - 52 R CA 53.600 - 52 R HA 6.025 - 52 R CB 35.600 - 52 R CG 28.300 - 53 D N 128.800 - 53 D HN 9.010 - 53 D CA 51.800 - 53 D HA 5.225 - 53 D CB 41.000 - 54 P CA 65.000 - 54 P HA 4.455 - 54 P CB 31.900 - 54 P CG 28.300 - 55 M N 113.900 - 55 M HN 7.560 - 55 M CA 55.100 - 55 M HA 4.545 - 55 M CB 31.800 - 55 M CG 32.500 - 56 G N 108.800 - 56 G HN 8.270 - 56 G CA 44.800 - 56 G HA2 4.120 - 56 G HA3 3.360 - 57 R N 121.500 - 57 R HN 8.280 - 57 R CA 56.400 - 57 R HA 4.375 - 57 R CB 30.800 - 57 R CG 27.100 - 58 E N 119.100 - 58 E HN 8.540 - 58 E CA 54.200 - 58 E HA 5.885 - 58 E CB 33.000 - 58 E CG 37.000 - 59 L N 127.500 - 59 L HN 8.830 - 59 L CA 53.100 - 59 L HA 4.095 - 59 L CB 42.300 - 59 L CG 25.900 - 60 D N 126.900 - 60 D HN 8.290 - 60 D CA 53.200 - 60 D HA 5.025 - 60 D CB 40.800 - 61 W N 121.000 - 61 W HN 7.880 - 61 W CA 55.500 - 61 W HA 4.145 - 61 W CB 29.900 - 62 P CG 27.300 - 63 F HN 6.580 - 63 F CA 54.900 - 63 F HA 4.445 - 63 F CB 40.000 - 64 D N 118.200 - 64 D HN 7.040 - 64 D CA 50.500 - 64 D HA 4.705 - 64 D CB 42.100 - 65 A N 120.700 - 65 A HN 9.060 - 65 A CA 57.100 - 65 A HA 4.325 - 65 A CB 16.200 - 66 P CA 66.200 - 66 P HA 4.285 - 66 P CB 30.600 - 66 P CG 28.100 - 67 R N 119.300 - 67 R HN 7.850 - 67 R CA 58.900 - 67 R HA 4.155 - 67 R CB 30.400 - 67 R CG 28.400 - 68 L N 121.600 - 68 L HN 8.450 - 68 L CA 58.300 - 68 L HA 3.865 - 68 L CB 42.000 - 68 L CG 27.500 - 69 R N 119.900 - 69 R HN 8.730 - 69 R CA 58.500 - 69 R HA 3.965 - 69 R CB 31.000 - 69 R CG 25.400 - 70 A N 119.600 - 70 A HN 7.740 - 70 A CA 54.900 - 70 A HA 4.185 - 70 A CB 18.000 - 71 W N 120.700 - 71 W HN 8.030 - 71 W CA 61.500 - 71 W HA 4.355 - 71 W CB 28.600 - 72 L N 121.500 - 72 L HN 8.810 - 72 L CA 57.500 - 72 L HA 3.665 - 72 L CB 41.600 - 72 L CG 26.800 - 73 D N 119.100 - 73 D HN 8.140 - 73 D CA 55.800 - 73 D HA 4.415 - 73 D CB 39.800 - 74 A N 120.600 - 74 A HN 7.110 - 74 A CA 51.700 - 74 A HA 4.265 - 74 A CB 18.700 - 77 H N 118.000 - 77 H HN 8.230 - 77 H CA 55.400 - 77 H HA 4.565 - 77 H CB 29.600 - 78 A N 125.000 - 78 A HN 8.080 - 78 A CA 52.700 - 78 A HA 4.215 - 78 A CB 19.200 - -S2 -1 0.792485726025 M -2 0.803672946605 A -3 0.833548916451 L -4 0.861119570769 T -5 0.878340543999 L -6 0.865618332001 Y -7 0.85720819441 Q -13 0.898438894087 L -14 0.905191254269 C -15 0.899738860953 D -16 0.89008686643 Q -17 0.883933493416 A -18 0.884242553191 V -19 0.881448926385 E -20 0.874792282603 A -21 0.868181645501 L -22 0.833747166818 A -23 0.802993902562 Q -24 0.782806875913 A -25 0.792788420256 R -26 0.780292370337 A -27 0.78396796784 G -28 0.788336745768 A -29 0.833838085341 F -30 0.833526262164 F -31 0.817641758081 S -32 0.768269093108 V -33 0.736073001224 F -34 0.721144852397 I -39 0.790491688476 A -40 0.81231702582 L -41 0.852704073879 E -42 0.851113064525 S -43 0.843110033734 A -44 0.815154235888 Y -45 0.809285652757 G -46 0.788495481822 L -47 0.798989030507 R -48 0.822543430623 V -49 0.8740629859 P -50 0.914927522822 V -51 0.933511771016 L -52 0.929424104767 R -53 0.8768445899 D -54 0.815461198836 P -55 0.72944085208 M -56 0.732811792194 G -57 0.762551928129 R -58 0.852798289548 E -59 0.854132703147 L -60 0.836081245206 D -61 0.809901047247 W -63 0.844215324931 F -64 0.871729903169 D -65 0.889411234603 A -66 0.874923402895 P -67 0.859419412844 R -68 0.847098045065 L -69 0.847266190426 R -70 0.855944481576 A -71 0.863689963194 W -72 0.856527793033 L -73 0.812819826454 D -74 0.738071707338 A -77 0.489762156805 H -78 0.459616023693 A - -pH -6.50 diff --git a/train_model/shifts/6372.tab b/train_model/shifts/6372.tab deleted file mode 100644 index d47b87a..0000000 --- a/train_model/shifts/6372.tab +++ /dev/null @@ -1,1210 +0,0 @@ -REMARK 105 L HN 8.390 37.420 19.801 -REMARK 105 L HA 4.620 37.420 19.801 -REMARK 105 L C 177.000 37.420 19.801 -REMARK 105 L CA 53.800 37.420 19.801 -REMARK 105 L CB 42.900 37.420 19.801 -REMARK 105 L CG 27.100 37.420 19.801 -REMARK 105 L N 125.600 37.420 19.801 -REMARK 106 S HN 8.330 33.037 19.801 -REMARK 106 S HA 4.630 33.037 19.801 -REMARK 106 S CA 58.100 33.037 19.801 -REMARK 106 S CB 62.800 33.037 19.801 -REMARK 106 S N 118.300 33.037 19.801 -REMARK 174 A HN 8.770 34.910 19.801 -REMARK 174 A HA 4.770 34.910 19.801 -REMARK 174 A C 177.400 34.910 19.801 -REMARK 174 A CA 51.800 34.910 19.801 -REMARK 174 A CB 19.600 34.910 19.801 -REMARK 174 A N 127.100 34.910 19.801 - -DATA SEQUENCE MSDNGPQSNQ RSAPRITFGG PTDSTDNNQN GGRNGARPKQ RRPQGLPNNT -DATA SEQUENCE ASWFTALTQH GKEELRFPRG QGVPINTNSG PDDQIGYYRR ATRRVRGGDG -DATA SEQUENCE KMKELSPRWY FYYLGTGPEA SLPYGANKEG IVWVATEGAL NTPKDHIGTR -DATA SEQUENCE NPNNNAATVL QLPQGTTLPK GFYAEGSRG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 S C 174.700 - 2 S CA 58.700 - 2 S CB 64.200 - 3 D HN 8.480 - 3 D HA 4.756 - 3 D C 174.000 - 3 D CA 54.600 - 3 D CB 41.300 - 3 D N 122.500 - 4 N HN 8.500 - 4 N HA 4.866 - 4 N C 175.500 - 4 N CA 53.300 - 4 N CB 39.200 - 4 N N 120.000 - 5 G HN 8.240 - 5 G HA2 4.120 - 5 G HA3 4.120 - 5 G CA 44.800 - 5 G N 109.800 - 9 N HA 4.046 - 9 N CA 53.600 - 9 N CB 38.800 - 10 Q HN 8.290 - 10 Q C 173.400 - 10 Q CA 55.900 - 10 Q CB 29.500 - 10 Q CG 33.900 - 10 Q N 121.000 - 11 R HN 8.360 - 11 R HA 4.436 - 11 R C 176.400 - 11 R CA 56.300 - 11 R CB 30.800 - 11 R CG 27.100 - 11 R N 122.700 - 12 S HN 8.290 - 12 S HA 4.516 - 12 S C 173.700 - 12 S CA 58.500 - 12 S CB 64.000 - 12 S N 117.600 - 13 A HN 8.280 - 13 A HA 4.706 - 13 A CA 50.700 - 13 A CB 18.400 - 13 A N 127.800 - 14 P HA 4.516 - 14 P C 176.700 - 14 P CA 63.100 - 14 P CB 32.200 - 14 P CG 27.300 - 15 R HN 8.410 - 15 R HA 4.426 - 15 R C 176.200 - 15 R CA 55.900 - 15 R CB 31.000 - 15 R CG 26.900 - 15 R N 122.400 - 16 I HN 8.280 - 16 I HA 4.286 - 16 I C 176.100 - 16 I CA 60.900 - 16 I CB 38.600 - 16 I N 123.700 - 17 T HN 8.130 - 17 T HA 4.456 - 17 T C 173.900 - 17 T CA 61.200 - 17 T CB 70.200 - 17 T N 119.300 - 18 F HN 8.490 - 18 F HA 4.796 - 18 F C 176.200 - 18 F CA 57.900 - 18 F CB 39.900 - 18 F N 123.600 - 19 G HN 8.460 - 19 G HA2 3.940 - 19 G HA3 3.940 - 19 G C 174.100 - 19 G CA 45.300 - 19 G N 111.900 - 20 G HN 7.990 - 20 G HA2 4.120 - 20 G HA3 4.120 - 20 G CA 44.600 - 20 G N 109.500 - 21 P HA 4.616 - 21 P C 177.700 - 21 P CA 63.500 - 21 P CB 32.300 - 21 P CG 27.300 - 22 T HN 8.300 - 22 T HA 4.486 - 22 T C 174.400 - 22 T CA 61.800 - 22 T CB 69.900 - 22 T N 114.000 - 23 D HN 8.260 - 23 D HA 4.716 - 23 D C 176.400 - 23 D CA 54.500 - 23 D CB 41.300 - 23 D N 123.200 - 24 S HN 8.340 - 24 S HA 4.626 - 24 S C 175.100 - 24 S CA 58.600 - 24 S CB 63.900 - 24 S N 117.000 - 25 T HN 8.300 - 25 T HA 4.446 - 25 T C 174.600 - 25 T CA 62.500 - 25 T CB 69.800 - 25 T N 116.300 - 26 D HN 8.290 - 26 D HA 4.696 - 26 D C 176.100 - 26 D CA 54.600 - 26 D CB 41.200 - 26 D N 123.000 - 27 N HN 8.380 - 27 N HA 4.776 - 27 N C 175.300 - 27 N CA 53.500 - 27 N CB 38.900 - 27 N N 120.200 - 28 N HN 8.440 - 28 N HA 4.746 - 28 N C 175.700 - 28 N CA 53.700 - 28 N CB 38.900 - 28 N N 119.400 - 29 Q HN 8.360 - 29 Q HA 4.416 - 29 Q C 175.000 - 29 Q CA 56.400 - 29 Q CB 29.000 - 29 Q CG 33.900 - 29 Q N 120.600 - 30 N HN 8.440 - 30 N HA 4.796 - 30 N C 175.900 - 30 N CA 53.500 - 30 N CB 38.900 - 30 N N 119.400 - 31 G HN 8.370 - 31 G HA2 3.950 - 31 G HA3 3.950 - 31 G C 174.800 - 31 G CA 45.800 - 31 G N 109.800 - 32 G HN 8.270 - 32 G HA2 3.960 - 32 G HA3 3.960 - 32 G C 174.700 - 32 G CA 45.500 - 32 G N 109.200 - 33 R HN 8.120 - 33 R HA 4.446 - 33 R C 174.900 - 33 R CA 56.100 - 33 R CB 29.500 - 33 R N 121.100 - 34 N HN 8.000 - 34 N HA 4.886 - 34 N C 175.500 - 34 N CA 55.000 - 34 N CB 41.200 - 34 N N 116.800 - 35 G HN 8.300 - 35 G HA2 3.910 - 35 G HA3 3.910 - 35 G C 173.700 - 35 G CA 45.500 - 35 G N 109.900 - 36 A HN 8.080 - 36 A HA 4.446 - 36 A C 175.600 - 36 A CA 52.400 - 36 A CB 19.400 - 36 A N 124.200 - 37 R HN 8.320 - 37 R CA 54.100 - 37 R CB 30.200 - 37 R N 122.400 - 38 P HA 4.516 - 38 P C 176.900 - 38 P CA 63.300 - 38 P CB 32.100 - 38 P CG 27.400 - 39 K HN 8.470 - 39 K HA 4.346 - 39 K C 176.700 - 39 K CA 56.600 - 39 K CB 33.100 - 39 K CG 25.000 - 40 Q HN 8.410 - 40 Q HA 4.426 - 40 Q C 175.800 - 40 Q CA 56.000 - 40 Q CB 29.500 - 40 Q CG 33.900 - 40 Q N 122.400 - 41 R HN 8.510 - 41 R HA 4.466 - 41 R CA 56.100 - 41 R CB 30.900 - 41 R CG 27.100 - 41 R N 124.300 - 42 R HN 8.410 - 42 R HA 4.706 - 42 R CA 54.200 - 42 R CB 30.200 - 42 R CG 26.900 - 42 R N 122.400 - 43 P HA 4.516 - 43 P C 176.900 - 43 P CA 63.300 - 43 P CB 32.100 - 43 P CG 27.400 - 44 Q HN 8.540 - 44 Q HA 4.426 - 44 Q C 176.400 - 44 Q CA 56.000 - 44 Q CB 29.900 - 44 Q CG 33.900 - 44 Q N 121.600 - 45 G HN 8.410 - 45 G HA2 4.310 - 45 G HA3 3.890 - 45 G C 174.500 - 45 G CA 45.100 - 45 G N 110.800 - 46 L HN 8.180 - 46 L HA 4.706 - 46 L CA 53.200 - 46 L CB 41.700 - 46 L CG 25.300 - 46 L N 123.600 - 47 P HA 4.476 - 47 P C 176.700 - 47 P CA 63.400 - 47 P CB 32.000 - 47 P CG 27.500 - 48 N HN 8.440 - 48 N HA 4.746 - 48 N C 175.000 - 48 N CA 53.300 - 48 N CB 38.800 - 48 N N 118.700 - 49 N HN 8.270 - 49 N HA 4.816 - 49 N C 175.000 - 49 N CA 53.300 - 49 N CB 38.800 - 49 N N 120.000 - 50 T HN 7.810 - 50 T HA 4.556 - 50 T C 173.500 - 50 T CA 61.100 - 50 T CB 70.600 - 50 T N 111.400 - 51 A HN 8.440 - 51 A HA 4.646 - 51 A C 176.700 - 51 A CA 51.600 - 51 A CB 20.700 - 51 A N 127.800 - 52 S HN 8.430 - 52 S HA 4.876 - 52 S C 176.800 - 52 S CA 57.300 - 52 S CB 63.300 - 52 S N 115.200 - 53 W HN 9.740 - 53 W HA 4.306 - 53 W C 174.600 - 53 W CA 61.100 - 53 W CB 29.500 - 53 W N 128.100 - 54 F HN 8.190 - 54 F HA 6.326 - 54 F C 177.400 - 54 F CA 55.500 - 54 F CB 43.600 - 54 F N 115.800 - 55 T HN 8.070 - 55 T HA 4.486 - 55 T C 173.000 - 55 T CA 62.100 - 55 T CB 70.300 - 55 T N 112.400 - 56 A HN 8.270 - 56 A HA 4.346 - 56 A C 178.800 - 56 A CA 51.900 - 56 A CB 20.200 - 56 A N 119.000 - 57 L HN 8.720 - 57 L HA 5.116 - 57 L C 176.900 - 57 L CA 54.100 - 57 L CB 44.300 - 57 L CG 26.600 - 57 L N 118.000 - 58 T HN 9.300 - 58 T HA 4.776 - 58 T C 172.200 - 58 T CA 62.700 - 58 T CB 69.500 - 58 T N 122.600 - 59 Q HN 8.520 - 59 Q HA 4.406 - 59 Q C 174.000 - 59 Q CA 54.000 - 59 Q CB 30.300 - 59 Q N 126.500 - 60 H HN 8.330 - 60 H HA 4.836 - 60 H C 176.600 - 60 H CA 56.500 - 60 H CB 31.200 - 60 H N 124.800 - 61 G HN 7.790 - 61 G HA2 4.400 - 61 G HA3 4.400 - 61 G C 174.000 - 61 G CA 44.500 - 61 G N 109.400 - 62 K HN 8.490 - 62 K HA 4.426 - 62 K C 177.200 - 62 K CA 56.000 - 62 K CB 33.100 - 62 K CG 25.000 - 62 K N 118.600 - 63 E HN 8.030 - 63 E HA 4.726 - 63 E C 175.900 - 63 E CA 56.700 - 63 E CB 30.400 - 63 E CG 36.600 - 63 E N 121.600 - 64 E HN 8.330 - 64 E HA 4.356 - 64 E C 175.800 - 64 E CA 55.900 - 64 E CB 30.800 - 64 E CG 36.600 - 64 E N 120.100 - 65 L HN 6.140 - 65 L HA 4.776 - 65 L C 173.200 - 65 L CA 55.000 - 65 L CB 39.200 - 65 L CG 25.100 - 65 L N 122.400 - 66 R HN 5.990 - 66 R HA 4.266 - 66 R C 173.400 - 66 R CA 54.900 - 66 R CB 32.900 - 66 R CG 26.200 - 66 R N 121.900 - 67 F HN 8.250 - 67 F HA 4.826 - 67 F CA 56.100 - 67 F CB 42.900 - 67 F N 119.100 - 68 P HA 4.476 - 68 P C 175.500 - 68 P CA 62.300 - 68 P CB 32.200 - 69 R HN 8.450 - 69 R HA 4.296 - 69 R C 177.700 - 69 R CA 58.400 - 69 R CB 30.000 - 69 R CG 26.900 - 69 R N 122.500 - 70 G HN 8.910 - 70 G HA2 4.200 - 70 G HA3 4.200 - 70 G C 173.200 - 70 G CA 45.500 - 70 G N 115.900 - 71 Q HN 8.090 - 71 Q C 175.800 - 71 Q CA 54.900 - 71 Q CB 31.700 - 71 Q N 120.000 - 72 G HN 8.400 - 72 G HA2 4.620 - 72 G HA3 4.620 - 72 G C 172.400 - 72 G CA 43.700 - 72 G N 103.300 - 73 V HN 7.400 - 73 V HA 3.406 - 73 V CA 60.400 - 73 V CB 31.400 - 73 V N 123.700 - 74 P HA 4.056 - 74 P C 175.300 - 74 P CA 62.000 - 74 P CB 32.100 - 74 P CG 27.200 - 75 I HN 8.030 - 75 I HA 3.776 - 75 I C 176.800 - 75 I CA 62.200 - 75 I CB 38.300 - 75 I N 119.900 - 76 N HN 8.790 - 76 N HA 5.126 - 76 N CA 51.900 - 76 N CB 39.000 - 76 N N 124.100 - 77 T HN 7.520 - 77 T HA 4.286 - 77 T C 174.900 - 77 T CA 64.500 - 77 T CB 68.500 - 77 T N 113.600 - 78 N HN 7.860 - 78 N HA 5.026 - 78 N C 173.400 - 78 N CA 52.900 - 78 N CB 38.200 - 78 N N 120.400 - 79 S HN 7.610 - 79 S HA 4.706 - 79 S C 172.900 - 79 S CA 57.700 - 79 S CB 66.300 - 79 S N 114.000 - 80 G HN 9.450 - 80 G HA2 3.960 - 80 G HA3 3.960 - 80 G CA 44.300 - 80 G N 110.000 - 81 P HA 4.346 - 81 P C 178.900 - 81 P CA 65.900 - 81 P CB 31.800 - 81 P CG 27.500 - 82 D HN 8.820 - 82 D HA 4.466 - 82 D C 178.200 - 82 D CA 56.900 - 82 D CB 41.200 - 82 D N 116.800 - 83 D HN 7.980 - 83 D HA 4.596 - 83 D C 176.500 - 83 D CA 55.900 - 83 D CB 43.300 - 83 D N 114.600 - 84 Q HN 6.690 - 84 Q HA 4.366 - 84 Q C 172.100 - 84 Q CA 54.800 - 84 Q CB 26.200 - 84 Q CG 32.500 - 84 Q N 114.300 - 85 I HN 9.140 - 85 I HA 5.296 - 85 I C 174.700 - 85 I CA 60.000 - 85 I CB 39.200 - 85 I N 123.300 - 86 G HN 9.630 - 86 G HA2 4.700 - 86 G HA3 4.700 - 86 G C 168.700 - 86 G CA 47.600 - 86 G N 114.000 - 87 Y HN 8.470 - 87 Y HA 5.896 - 87 Y C 176.800 - 87 Y CA 54.300 - 87 Y CB 39.800 - 87 Y N 117.600 - 88 Y HN 9.520 - 88 Y HA 5.506 - 88 Y C 173.100 - 88 Y CA 57.100 - 88 Y CB 43.100 - 88 Y N 116.800 - 89 R HN 9.800 - 89 R HA 5.916 - 89 R C 176.100 - 89 R CA 53.600 - 89 R CB 34.600 - 89 R CG 28.500 - 89 R N 122.900 - 90 R HN 8.680 - 90 R C 174.800 - 90 R CA 56.600 - 90 R CB 29.800 - 90 R N 133.200 - 91 A HN 9.530 - 91 A HA 4.826 - 91 A C 177.000 - 91 A CA 51.700 - 91 A CB 21.100 - 91 A N 132.300 - 92 T HN 8.470 - 92 T HA 4.476 - 92 T C 174.300 - 92 T CA 61.700 - 92 T CB 70.300 - 92 T N 117.600 - 93 R HN 8.920 - 93 R HA 4.666 - 93 R C 174.300 - 93 R CA 55.800 - 93 R CB 33.100 - 93 R CG 27.100 - 93 R N 125.400 - 94 R HN 8.460 - 94 R HA 5.166 - 94 R C 175.600 - 94 R CA 55.200 - 94 R CB 32.600 - 94 R CG 27.300 - 94 R N 123.300 - 95 V HN 8.680 - 95 V HA 4.566 - 95 V C 174.200 - 95 V CA 60.200 - 95 V CB 35.400 - 95 V N 120.000 - 96 R HN 8.630 - 96 R HA 4.606 - 96 R C 177.200 - 96 R CA 56.500 - 96 R CB 30.800 - 96 R CG 27.100 - 96 R N 126.000 - 97 G HN 8.720 - 97 G HA2 4.800 - 97 G HA3 4.800 - 97 G CA 44.500 - 97 G N 114.100 - 98 G HN 7.580 - 98 G HA2 3.920 - 98 G HA3 3.920 - 98 G C 174.300 - 98 G CA 46.700 - 98 G N 111.600 - 99 D HN 8.120 - 99 D HA 4.666 - 99 D C 177.100 - 99 D CA 53.200 - 99 D CB 40.400 - 99 D N 118.700 - 100 G HN 8.160 - 100 G HA2 4.240 - 100 G HA3 3.650 - 100 G C 174.100 - 100 G CA 45.500 - 100 G N 108.600 - 101 K HN 7.890 - 101 K HA 4.536 - 101 K C 177.000 - 101 K CA 55.700 - 101 K CB 33.000 - 101 K CG 25.300 - 101 K N 121.500 - 102 M HN 8.700 - 102 M HA 4.906 - 102 M C 176.300 - 102 M CA 54.800 - 102 M CB 31.800 - 102 M CG 32.000 - 102 M N 122.500 - 103 K HN 9.030 - 103 K HA 4.676 - 103 K C 175.100 - 103 K CA 55.000 - 103 K CB 34.600 - 103 K CG 24.500 - 103 K N 125.000 - 104 E HN 8.560 - 104 E HA 4.716 - 104 E C 176.700 - 104 E CA 56.200 - 104 E CB 30.600 - 104 E CG 36.600 - 104 E N 123.500 - 107 P C 175.100 - 107 P CA 63.600 - 107 P CB 32.800 - 108 R HN 8.100 - 108 R HA 5.236 - 108 R C 174.200 - 108 R CA 54.800 - 108 R CB 35.100 - 108 R CG 28.400 - 108 R N 120.500 - 109 W HN 9.360 - 109 W HA 5.376 - 109 W C 177.600 - 109 W CA 55.900 - 109 W CB 31.000 - 109 W N 122.200 - 110 Y HN 8.580 - 110 Y HA 5.516 - 110 Y C 175.300 - 110 Y CA 56.500 - 110 Y CB 43.300 - 110 Y N 120.700 - 111 F HN 9.640 - 111 F HA 4.646 - 111 F C 175.100 - 111 F CA 57.100 - 111 F CB 40.100 - 111 F N 122.300 - 112 Y HN 8.330 - 112 Y C 171.900 - 112 Y CA 57.300 - 112 Y CB 40.800 - 112 Y N 129.200 - 113 Y HN 6.920 - 113 Y HA 4.456 - 113 Y C 176.800 - 113 Y CA 60.400 - 113 Y CB 39.600 - 113 Y N 116.900 - 114 L HN 9.010 - 114 L C 176.400 - 114 L CA 57.100 - 114 L CB 45.400 - 114 L N 125.400 - 115 G HN 9.940 - 115 G HA2 3.800 - 115 G HA3 3.770 - 115 G C 173.600 - 115 G CA 46.200 - 115 G N 115.100 - 116 T HN 8.200 - 116 T HA 5.166 - 116 T C 174.500 - 116 T CA 59.500 - 116 T CB 73.700 - 116 T N 109.600 - 117 G HN 9.140 - 117 G HA2 4.210 - 117 G HA3 3.650 - 117 G CA 45.800 - 117 G N 107.700 - 118 P HA 4.326 - 118 P C 177.400 - 118 P CA 64.700 - 118 P CB 32.300 - 118 P CG 27.400 - 119 E HN 7.620 - 119 E HA 4.436 - 119 E C 177.300 - 119 E CA 52.800 - 119 E CB 25.800 - 119 E CG 41.800 - 119 E N 115.400 - 120 A HN 7.000 - 120 A HA 3.756 - 120 A C 177.500 - 120 A CA 55.700 - 120 A CB 18.900 - 120 A N 123.900 - 121 S HN 8.050 - 121 S HA 4.506 - 121 S C 174.700 - 121 S CA 58.700 - 121 S CB 63.700 - 121 S N 108.200 - 122 L HN 7.660 - 122 L HA 4.696 - 122 L CA 52.900 - 122 L CB 42.600 - 122 L CG 26.400 - 122 L N 126.200 - 123 P HA 4.506 - 123 P C 174.400 - 123 P CA 61.600 - 123 P CB 32.200 - 123 P CG 27.100 - 124 Y HN 8.530 - 124 Y HA 4.486 - 124 Y C 177.200 - 124 Y CA 59.600 - 124 Y CB 37.900 - 124 Y N 119.700 - 125 G HN 3.010 - 125 G HA2 3.600 - 125 G HA3 2.560 - 125 G C 173.900 - 125 G CA 44.800 - 125 G N 112.900 - 126 A HN 7.370 - 126 A HA 4.206 - 126 A C 178.000 - 126 A CA 53.200 - 126 A CB 19.700 - 126 A N 124.500 - 127 N HN 8.740 - 127 N HA 4.816 - 127 N C 174.700 - 127 N CA 53.600 - 127 N CB 39.400 - 127 N N 122.500 - 128 K HN 8.680 - 128 K HA 4.356 - 128 K C 174.200 - 128 K CA 56.700 - 128 K CB 35.200 - 128 K N 128.500 - 129 E HN 8.620 - 129 E HA 4.276 - 129 E C 177.400 - 129 E CA 58.400 - 129 E CB 29.300 - 129 E CG 36.100 - 129 E N 128.000 - 130 G HN 9.250 - 130 G HA2 4.140 - 130 G HA3 3.440 - 130 G C 171.800 - 130 G CA 45.900 - 130 G N 113.800 - 131 I HN 7.700 - 131 I HA 5.556 - 131 I C 176.700 - 131 I CA 57.800 - 131 I CB 37.500 - 131 I N 118.700 - 132 V HN 9.110 - 132 V HA 4.636 - 132 V C 174.800 - 132 V CA 61.300 - 132 V CB 35.900 - 132 V N 129.100 - 133 W HN 8.700 - 133 W HA 5.306 - 133 W C 176.800 - 133 W CA 57.300 - 133 W CB 30.400 - 133 W N 129.100 - 134 V HN 9.520 - 134 V HA 5.246 - 134 V C 174.000 - 134 V CA 59.700 - 134 V CB 36.400 - 134 V N 116.800 - 135 A HN 8.480 - 135 A HA 4.936 - 135 A C 176.800 - 135 A CA 52.700 - 135 A CB 22.200 - 135 A N 120.500 - 136 T HN 8.250 - 136 T HA 4.486 - 136 T C 175.100 - 136 T CA 61.400 - 136 T CB 70.200 - 136 T N 117.400 - 137 E HN 9.010 - 137 E HA 4.136 - 137 E C 177.500 - 137 E CA 58.700 - 137 E CB 29.300 - 137 E CG 36.100 - 137 E N 126.400 - 138 G HN 8.610 - 138 G HA2 4.120 - 138 G HA3 3.730 - 138 G C 174.300 - 138 G CA 44.900 - 138 G N 113.200 - 139 A HN 7.460 - 139 A HA 4.446 - 139 A C 177.200 - 139 A CA 53.000 - 139 A CB 20.500 - 139 A N 123.500 - 140 L HN 8.510 - 140 L HA 4.426 - 140 L C 177.800 - 140 L CA 53.800 - 140 L CB 44.200 - 140 L CG 27.300 - 140 L N 121.000 - 141 N HN 9.010 - 141 N HA 4.676 - 141 N C 173.900 - 141 N CA 52.000 - 141 N CB 36.000 - 141 N N 125.400 - 142 T HN 7.710 - 142 T HA 4.456 - 142 T CA 57.800 - 142 T CB 70.200 - 142 T N 115.200 - 143 P HA 4.426 - 143 P C 178.800 - 143 P CA 63.300 - 143 P CB 32.000 - 143 P CG 27.500 - 144 K HN 8.900 - 144 K HA 4.426 - 144 K C 177.800 - 144 K CA 51.600 - 144 K CB 27.100 - 144 K CG 23.300 - 144 K N 120.500 - 145 D HN 8.170 - 145 D HA 4.346 - 145 D C 176.500 - 145 D CA 57.100 - 145 D CB 40.700 - 145 D N 122.400 - 146 H HN 8.760 - 146 H HA 4.566 - 146 H C 175.700 - 146 H CA 57.600 - 146 H CB 29.400 - 146 H N 114.900 - 147 I HN 6.710 - 147 I HA 3.926 - 147 I C 178.300 - 147 I CA 62.800 - 147 I CB 39.000 - 147 I N 122.900 - 148 G HN 7.780 - 148 G HA2 4.140 - 148 G HA3 4.140 - 148 G C 174.200 - 148 G CA 46.100 - 148 G N 105.000 - 149 T HN 8.410 - 149 T HA 4.566 - 149 T C 172.100 - 149 T CA 60.100 - 149 T CB 69.900 - 149 T N 112.600 - 150 R HN 7.450 - 150 R HA 5.166 - 150 R C 174.500 - 150 R CA 55.100 - 150 R CB 32.600 - 150 R CG 27.400 - 150 R N 120.900 - 151 N HN 8.800 - 151 N HA 5.206 - 151 N CA 49.200 - 151 N CB 38.500 - 151 N N 125.300 - 152 P HA 4.516 - 152 P C 176.900 - 152 P CA 63.300 - 152 P CB 32.100 - 152 P CG 27.500 - 153 N HN 8.080 - 153 N HA 4.556 - 153 N C 175.300 - 153 N CA 54.900 - 153 N CB 38.500 - 153 N N 115.100 - 154 N HN 7.810 - 154 N HA 4.656 - 154 N C 174.900 - 154 N CA 53.500 - 154 N CB 40.700 - 154 N N 116.100 - 155 N HN 7.770 - 155 N HA 4.806 - 155 N C 173.500 - 155 N CA 53.600 - 155 N CB 43.600 - 155 N N 116.600 - 156 A HN 8.700 - 156 A HA 4.496 - 156 A C 177.500 - 156 A CA 51.500 - 156 A CB 19.600 - 156 A N 126.900 - 157 A HN 8.680 - 157 A HA 4.436 - 157 A C 178.000 - 157 A CA 52.800 - 157 A CB 19.100 - 157 A N 123.900 - 158 T HN 8.880 - 158 T HA 4.436 - 158 T C 174.300 - 158 T CA 62.300 - 158 T CB 69.800 - 158 T N 120.800 - 159 V HN 8.780 - 159 V HA 4.536 - 159 V C 176.900 - 159 V CA 64.100 - 159 V CB 31.600 - 159 V N 128.500 - 160 L HN 8.000 - 160 L HA 4.016 - 160 L C 175.000 - 160 L CA 58.500 - 160 L CB 41.700 - 160 L CG 29.400 - 160 L N 132.800 - 161 Q HN 9.030 - 161 Q HA 4.596 - 161 Q C 173.600 - 161 Q CA 54.500 - 161 Q CB 32.500 - 161 Q CG 34.100 - 161 Q N 129.000 - 162 L HN 8.540 - 162 L HA 4.756 - 162 L CA 51.600 - 162 L CB 41.100 - 162 L CG 26.800 - 162 L N 124.200 - 165 G HA2 3.650 - 165 G HA3 4.240 - 165 G CA 45.000 - 166 T HN 7.820 - 166 T HA 4.366 - 166 T C 173.900 - 166 T CA 63.100 - 166 T CB 69.700 - 166 T N 117.900 - 167 T HN 8.910 - 167 T HA 4.116 - 167 T C 173.400 - 167 T CA 61.600 - 167 T CB 70.100 - 167 T N 123.800 - 168 L HN 8.420 - 168 L HA 4.446 - 168 L CA 52.600 - 168 L CB 42.600 - 168 L CG 27.100 - 168 L N 127.900 - 169 P HA 4.396 - 169 P C 176.100 - 169 P CA 62.300 - 169 P CB 31.100 - 169 P CG 28.900 - 170 K HN 8.350 - 170 K HA 4.146 - 170 K C 177.700 - 170 K CA 58.100 - 170 K CB 32.500 - 170 K CG 24.900 - 170 K N 122.600 - 171 G HN 8.730 - 171 G HA2 4.060 - 171 G HA3 3.530 - 171 G C 173.700 - 171 G CA 45.300 - 171 G N 111.300 - 172 F HN 7.520 - 172 F HA 5.396 - 172 F C 175.300 - 172 F CA 57.500 - 172 F CB 42.200 - 172 F N 117.900 - 173 Y HN 8.660 - 173 Y HA 4.856 - 173 Y C 173.700 - 173 Y CA 56.700 - 173 Y CB 41.600 - 173 Y N 119.100 - 175 E HN 8.950 - 175 E HA 4.366 - 175 E C 177.300 - 175 E CA 57.700 - 175 E CB 30.200 - 175 E CG 36.500 - 175 E N 125.800 - 176 G HN 8.770 - 176 G HA2 4.250 - 176 G HA3 4.250 - 176 G C 174.600 - 176 G CA 45.300 - 176 G N 111.500 - 177 S HN 8.160 - 177 S HA 4.516 - 177 S C 174.800 - 177 S CA 59.000 - 177 S CB 64.300 - 177 S N 115.600 - 178 R HN 8.490 - 178 R HA 4.566 - 178 R CA 56.200 - 178 R CB 30.900 - 178 R CG 27.100 - 178 R N 123.600 - 179 G HN 8.000 - 179 G HA2 3.800 - 179 G HA3 3.780 - 179 G CA 46.300 - 179 G N 116.800 - -S2 -2 0.3333295062 S -3 0.331068632609 D -4 0.36696186998 N -5 0.411332959443 G -9 0.801593648862 N -10 0.689788531801 Q -11 0.479604702416 R -12 0.392119142979 S -13 0.366330468846 A -14 0.426192928415 P -15 0.46677106404 R -16 0.485790457506 I -17 0.448085988448 T -18 0.390871999619 F -19 0.347967742637 G -20 0.366205984225 G -21 0.431474512349 P -22 0.501483056007 T -23 0.552850829678 D -24 0.550343461427 S -25 0.535826910952 T -26 0.510277838345 D -27 0.382077927848 N -28 0.289175923907 N -29 0.231975920326 Q -30 0.234467217938 N -31 0.294836610936 G -32 0.395532404035 G -33 0.542364469618 R -34 0.617674729574 N -35 0.581561575504 G -36 0.556959500154 A -37 0.47499938849 R -38 0.365146661693 P -39 0.283962753818 K -40 0.273040874452 Q -41 0.314960455325 R -42 0.346769522389 R -43 0.36386104748 P -44 0.405119146453 Q -45 0.461744908083 G -46 0.443846006163 L -47 0.347318660179 P -48 0.337787019353 N -49 0.413835542433 N -50 0.617251760942 T -51 0.76192294077 A -52 0.853063562662 S -53 0.891922437713 W -54 0.900618920075 F -55 0.861352431576 T -56 0.847315244915 A -57 0.844047839348 L -58 0.860527976086 T -59 0.840026874206 Q -60 0.792825659431 H -61 0.729572651343 G -62 0.626645538162 K -63 0.635769470361 E -64 0.677690464857 E -65 0.812339858275 L -66 0.814815033014 R -67 0.77851973224 F -68 0.7471142987 P -69 0.739197698211 R -70 0.769921608574 G -71 0.801380427819 Q -72 0.837530373509 G -73 0.838544356593 V -74 0.808255489779 P -75 0.759484733863 I -76 0.737579083312 N -77 0.746104904402 T -78 0.773329500204 N -79 0.794205044001 S -80 0.816149062302 G -81 0.844398274184 P -82 0.876686418481 D -83 0.893396818286 D -84 0.90999078375 Q -85 0.919785592075 I -86 0.931090117677 G -87 0.935183185921 Y -88 0.935304759367 Y -89 0.927609772153 R -90 0.897415898367 R -91 0.85350488813 A -92 0.81432898341 T -93 0.813565825054 R -94 0.814034372045 R -95 0.825178395581 V -96 0.787619764732 R -97 0.776626481323 G -98 0.711354721601 G -99 0.664191845936 D -100 0.621719021838 G -101 0.653153816535 K -102 0.70285820832 M -103 0.751157368648 K -104 0.748357986402 E -107 0.854859459316 P -108 0.886448162242 R -109 0.889030683182 W -110 0.87956590354 Y -111 0.855523376214 F -112 0.843881769292 Y -113 0.833145546099 Y -114 0.837515171904 L -115 0.839044850608 G -116 0.833194854055 T -117 0.827118406448 G -118 0.826504229713 P -119 0.833624468628 E -120 0.819023759165 A -121 0.789617735249 S -122 0.766501807833 L -123 0.789681682593 P -124 0.811210506659 Y -125 0.829426949501 G -126 0.757003558289 A -127 0.741025356772 N -128 0.745008313186 K -129 0.818862875937 E -130 0.860588952701 G -131 0.88113932688 I -132 0.889590897158 V -133 0.894119798934 W -134 0.893672036599 V -135 0.863006027821 A -136 0.80624636777 T -137 0.760878110115 E -138 0.709053512779 G -139 0.703454265279 A -140 0.713235356904 L -141 0.753196716989 N -142 0.7903112712 T -143 0.820694001183 P -144 0.858078714865 K -145 0.866400443445 D -146 0.836291120019 H -147 0.810429473857 I -148 0.801411652429 G -149 0.825886404482 T -150 0.832759897511 R -151 0.804893630618 N -152 0.729541590709 P -153 0.694290164642 N -154 0.671267392592 N -155 0.662436177302 N -156 0.632646308519 A -157 0.644649773468 A -158 0.711608305469 T -159 0.805635659567 V -160 0.865616796841 L -161 0.866894565763 Q -162 0.847399101317 L -165 0.794791981178 G -166 0.779112952794 T -167 0.755104485546 T -168 0.706069440623 L -169 0.675380314297 P -170 0.675156759283 K -171 0.721831547091 G -172 0.784859864229 F -173 0.824711246999 Y -175 0.736333530748 E -176 0.585457466032 G -177 0.446528625551 S -178 0.346741383656 R -179 0.31159343703 G - -pH -7.00 diff --git a/train_model/shifts/6373.tab b/train_model/shifts/6373.tab deleted file mode 100644 index 272cc55..0000000 --- a/train_model/shifts/6373.tab +++ /dev/null @@ -1,762 +0,0 @@ - -DATA SEQUENCE LLQEEEEGLP LVGRVAAGEP LPAQWHIEGH YQVDPSLFKP NADFLLRVSG -DATA SEQUENCE MSMKDIGIMD GDLLAVHKTQ DVRNGQVVVA RIHDAVTVAR LKKQGNKVEL -DATA SEQUENCE LPENSEFKPI VVDLRQQSFT IEGLAVGVIR NGDWL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 L CA 55.620 - 2 L C 176.890 - 2 L CB 42.430 - 3 Q HN 8.500 - 3 Q N 121.620 - 3 Q CA 56.460 - 3 Q CB 29.710 - 4 E CA 56.460 - 4 E C 176.060 - 4 E CB 29.610 - 5 E HN 8.510 - 5 E N 121.020 - 5 E CA 57.140 - 5 E C 176.610 - 5 E CB 30.160 - 6 E HN 8.290 - 6 E N 120.410 - 6 E CA 57.050 - 6 E C 176.370 - 6 E CB 30.470 - 7 E HN 8.080 - 7 E N 120.750 - 7 E CA 56.600 - 7 E C 176.140 - 7 E CB 30.680 - 8 G HN 8.150 - 8 G N 107.400 - 8 G CA 44.320 - 8 G C 173.470 - 9 L HN 8.720 - 9 L N 122.610 - 9 L CA 52.090 - 9 L CB 45.340 - 10 P CA 62.450 - 10 P C 176.730 - 10 P CB 33.070 - 11 L HN 8.200 - 11 L N 124.590 - 11 L CA 53.700 - 11 L C 177.390 - 11 L CB 42.130 - 12 V HN 7.760 - 12 V N 116.080 - 12 V CA 60.240 - 12 V C 173.140 - 12 V CB 31.680 - 13 G HN 6.480 - 13 G N 102.840 - 13 G CA 44.820 - 13 G C 172.130 - 14 R HN 8.570 - 14 R N 120.180 - 14 R CA 54.620 - 14 R C 174.970 - 14 R CB 34.470 - 15 V HN 8.420 - 15 V N 116.640 - 15 V CA 59.510 - 15 V C 171.370 - 15 V CB 34.930 - 16 A HN 6.790 - 16 A N 129.170 - 16 A CA 52.500 - 16 A C 176.390 - 16 A CB 22.330 - 17 A HN 8.670 - 17 A N 131.090 - 17 A CA 52.230 - 17 A C 176.520 - 17 A CB 18.110 - 18 G HN 6.530 - 18 G N 104.930 - 18 G CA 45.430 - 18 G C 172.050 - 19 E HN 8.440 - 19 E N 124.650 - 19 E CA 54.800 - 19 E CB 30.010 - 20 P CA 64.140 - 20 P C 175.610 - 20 P CB 32.330 - 21 L HN 8.020 - 21 L N 124.760 - 21 L CA 51.160 - 21 L CB 46.050 - 22 P CA 63.390 - 22 P C 176.110 - 22 P CB 31.580 - 23 A HN 7.960 - 23 A N 126.340 - 23 A CA 52.890 - 23 A C 175.550 - 23 A CB 21.570 - 24 Q HN 8.500 - 24 Q N 123.670 - 24 Q CA 54.690 - 24 Q C 175.610 - 24 Q CB 28.960 - 25 W HN 8.510 - 25 W N 126.520 - 25 W CA 56.020 - 25 W C 176.740 - 25 W CB 29.600 - 26 H HN 8.980 - 26 H N 120.890 - 26 H CA 55.840 - 26 H C 173.460 - 26 H CB 31.190 - 27 I HN 8.460 - 27 I N 123.010 - 27 I CA 64.230 - 27 I C 176.280 - 27 I CB 37.840 - 28 E HN 8.880 - 28 E N 126.560 - 28 E CA 56.320 - 28 E C 175.940 - 28 E CB 31.940 - 29 G HN 7.290 - 29 G N 106.600 - 29 G CA 44.840 - 29 G C 172.620 - 30 H HN 8.290 - 30 H N 117.120 - 30 H CA 56.470 - 30 H C 173.900 - 30 H CB 33.140 - 31 Y HN 9.000 - 31 Y N 120.620 - 31 Y CA 56.850 - 31 Y C 175.850 - 31 Y CB 41.750 - 32 Q HN 9.570 - 32 Q N 126.160 - 32 Q CA 56.670 - 32 Q C 173.080 - 32 Q CB 27.080 - 33 V HN 7.560 - 33 V N 125.380 - 33 V CA 60.560 - 33 V C 173.940 - 33 V CB 35.940 - 34 D HN 7.560 - 34 D N 126.810 - 34 D CA 52.230 - 34 D CB 43.110 - 35 P CA 65.630 - 35 P C 178.780 - 35 P CB 33.260 - 36 S HN 8.610 - 36 S N 110.890 - 36 S CA 59.480 - 36 S C 174.860 - 36 S CB 63.460 - 37 L HN 7.720 - 37 L N 122.250 - 37 L CA 57.130 - 37 L C 176.030 - 37 L CB 42.520 - 38 F HN 6.990 - 38 F N 116.700 - 38 F CA 55.510 - 38 F C 173.020 - 38 F CB 41.460 - 39 K HN 9.010 - 39 K N 121.640 - 39 K CA 53.460 - 39 K CB 35.670 - 40 P CA 63.290 - 40 P CB 33.350 - 41 N HN 7.740 - 41 N N 111.680 - 41 N CA 53.900 - 41 N C 175.290 - 41 N CB 40.120 - 42 A HN 7.820 - 42 A N 121.010 - 42 A CA 52.380 - 42 A C 175.350 - 42 A CB 21.750 - 43 D HN 9.210 - 43 D N 118.780 - 43 D CA 56.260 - 43 D C 175.780 - 43 D CB 45.270 - 44 F HN 7.760 - 44 F N 112.000 - 44 F CA 56.660 - 44 F C 171.610 - 44 F CB 40.120 - 45 L HN 9.100 - 45 L N 117.720 - 45 L CA 52.760 - 45 L C 175.560 - 45 L CB 46.660 - 46 L HN 8.430 - 46 L N 118.940 - 46 L CA 52.660 - 46 L C 175.060 - 46 L CB 47.940 - 47 R HN 8.930 - 47 R N 122.090 - 47 R CA 54.920 - 47 R C 175.630 - 47 R CB 31.220 - 48 V HN 9.280 - 48 V N 129.420 - 48 V CA 63.780 - 48 V C 176.940 - 48 V CB 32.470 - 49 S HN 8.920 - 49 S N 124.900 - 49 S CA 56.140 - 49 S C 174.720 - 49 S CB 64.430 - 50 G HN 10.080 - 50 G N 119.560 - 50 G CA 44.330 - 50 G C 175.200 - 51 M HN 7.940 - 51 M N 112.600 - 51 M CA 54.940 - 51 M C 179.860 - 51 M CB 33.420 - 52 S HN 7.920 - 52 S N 119.610 - 52 S CA 62.810 - 52 S C 170.680 - 52 S CB 61.280 - 53 M HN 8.270 - 53 M N 117.100 - 53 M CA 52.990 - 53 M C 176.150 - 53 M CB 31.320 - 54 K HN 9.450 - 54 K N 121.010 - 54 K CA 59.680 - 54 K C 179.950 - 54 K CB 33.410 - 55 D HN 7.330 - 55 D N 119.870 - 55 D CA 57.590 - 55 D C 178.340 - 55 D CB 39.530 - 56 I HN 7.350 - 56 I N 108.470 - 56 I CA 60.980 - 56 I C 176.140 - 56 I CB 37.990 - 57 G HN 8.270 - 57 G N 108.900 - 57 G CA 47.670 - 57 G C 174.870 - 58 I HN 6.890 - 58 I N 122.270 - 58 I CA 61.320 - 58 I C 173.920 - 58 I CB 37.090 - 59 M HN 9.210 - 59 M N 127.010 - 59 M CA 52.000 - 59 M C 175.400 - 59 M CB 34.570 - 60 D HN 6.990 - 60 D N 120.120 - 60 D CA 57.530 - 60 D C 176.960 - 60 D CB 43.500 - 61 G HN 9.050 - 61 G N 116.700 - 61 G CA 45.450 - 61 G C 174.570 - 62 D HN 8.160 - 62 D N 123.090 - 62 D CA 55.860 - 62 D C 174.910 - 62 D CB 41.140 - 63 L HN 8.540 - 63 L N 117.520 - 63 L CA 53.550 - 63 L C 174.750 - 63 L CB 42.020 - 64 L HN 9.550 - 64 L N 125.740 - 64 L CA 53.010 - 64 L C 174.930 - 64 L CB 46.350 - 65 A HN 8.210 - 65 A N 129.220 - 65 A CA 50.900 - 65 A C 176.380 - 65 A CB 18.130 - 66 V HN 8.370 - 66 V N 123.470 - 66 V CA 60.840 - 66 V C 174.750 - 66 V CB 33.970 - 67 H HN 9.290 - 67 H N 128.590 - 67 H CA 54.400 - 67 H C 174.010 - 67 H CB 31.580 - 68 K HN 10.390 - 68 K N 132.800 - 68 K CA 58.000 - 68 K C 174.090 - 68 K CB 32.510 - 69 T HN 7.160 - 69 T N 121.990 - 69 T CA 60.810 - 69 T C 170.510 - 69 T CB 67.310 - 70 Q HN 8.240 - 70 Q N 119.120 - 70 Q CA 55.480 - 70 Q C 175.870 - 70 Q CB 30.550 - 71 D HN 8.900 - 71 D N 125.940 - 71 D CA 54.110 - 71 D C 174.120 - 71 D CB 40.250 - 72 V HN 7.410 - 72 V N 114.400 - 72 V CA 59.310 - 72 V C 174.970 - 72 V CB 35.200 - 73 R HN 8.770 - 73 R N 121.000 - 73 R CA 53.790 - 73 R C 175.110 - 73 R CB 33.670 - 74 N HN 8.490 - 74 N N 118.480 - 74 N CA 54.140 - 74 N C 177.020 - 74 N CB 38.000 - 75 G HN 9.380 - 75 G N 110.750 - 75 G CA 45.500 - 75 G C 174.630 - 76 Q HN 7.790 - 76 Q N 119.160 - 76 Q CA 56.410 - 76 Q C 175.060 - 76 Q CB 29.460 - 77 V HN 8.670 - 77 V N 122.190 - 77 V CA 57.380 - 77 V C 174.520 - 77 V CB 30.030 - 78 V HN 8.920 - 78 V N 120.140 - 78 V CA 58.480 - 78 V C 173.440 - 78 V CB 35.940 - 79 V HN 8.210 - 79 V N 118.200 - 79 V CA 61.260 - 79 V C 174.740 - 79 V CB 32.360 - 80 A HN 9.120 - 80 A N 130.640 - 80 A CA 50.300 - 80 A C 173.500 - 80 A CB 24.380 - 81 R HN 8.970 - 81 R N 121.840 - 81 R CA 54.010 - 81 R C 174.620 - 81 R CB 33.580 - 82 I HN 9.190 - 82 I N 127.780 - 82 I CA 60.800 - 82 I C 177.240 - 82 I CB 40.170 - 84 D HN 8.480 - 84 D N 121.150 - 84 D CA 57.680 - 84 D C 174.700 - 84 D CB 39.700 - 85 A HN 7.970 - 85 A N 124.700 - 85 A CA 51.750 - 85 A C 175.750 - 85 A CB 22.180 - 86 V HN 8.640 - 86 V N 114.880 - 86 V CA 59.440 - 86 V C 175.860 - 86 V CB 35.960 - 87 T HN 8.840 - 87 T N 119.610 - 87 T CA 59.590 - 87 T C 170.250 - 87 T CB 71.810 - 88 V HN 8.140 - 88 V N 124.900 - 88 V CA 57.570 - 88 V C 171.990 - 88 V CB 33.890 - 89 A HN 8.500 - 89 A N 125.950 - 89 A CA 51.280 - 89 A C 175.160 - 89 A CB 24.210 - 90 R HN 9.240 - 90 R N 119.790 - 90 R CA 56.300 - 90 R C 176.210 - 90 R CB 31.710 - 91 L HN 8.510 - 91 L N 126.630 - 91 L CA 56.060 - 91 L C 177.090 - 91 L CB 44.640 - 92 K HN 8.820 - 92 K N 128.660 - 92 K CA 56.820 - 92 K C 173.860 - 92 K CB 34.910 - 93 K HN 9.400 - 93 K N 129.430 - 93 K CA 56.210 - 93 K C 175.830 - 93 K CB 35.090 - 94 Q HN 8.790 - 94 Q N 127.310 - 94 Q CA 55.840 - 94 Q CB 31.130 - 96 N CA 54.050 - 96 N C 173.150 - 96 N CB 39.560 - 97 K HN 7.850 - 97 K N 119.800 - 97 K CA 55.250 - 97 K C 174.800 - 97 K CB 35.040 - 98 V HN 8.760 - 98 V N 124.470 - 98 V CA 61.380 - 98 V C 173.840 - 98 V CB 34.800 - 99 E HN 8.780 - 99 E N 125.550 - 99 E CA 54.940 - 99 E C 174.350 - 99 E CB 33.250 - 100 L HN 9.040 - 100 L N 124.290 - 100 L CA 52.730 - 100 L C 176.490 - 100 L CB 41.300 - 101 L HN 9.650 - 101 L N 127.380 - 101 L CA 52.980 - 101 L CB 42.660 - 102 P CA 61.800 - 102 P C 175.790 - 102 P CB 32.700 - 103 E HN 8.600 - 103 E N 123.880 - 103 E CA 54.870 - 103 E C 173.520 - 103 E CB 29.710 - 104 N HN 6.920 - 104 N N 115.510 - 104 N CA 54.720 - 104 N C 176.880 - 104 N CB 39.010 - 105 S HN 9.380 - 105 S N 123.470 - 105 S CA 61.450 - 105 S C 175.260 - 105 S CB 63.280 - 106 E HN 8.590 - 106 E N 119.770 - 106 E CA 57.220 - 106 E C 174.240 - 106 E CB 30.100 - 107 F HN 8.200 - 107 F N 120.170 - 107 F CA 57.370 - 107 F C 174.120 - 107 F CB 41.400 - 108 K HN 8.630 - 108 K N 120.190 - 108 K CA 53.270 - 108 K CB 33.230 - 109 P CA 63.390 - 109 P C 176.250 - 109 P CB 33.070 - 110 I HN 8.090 - 110 I N 123.900 - 110 I CA 61.220 - 110 I C 174.870 - 110 I CB 40.440 - 111 V HN 8.540 - 111 V N 127.360 - 111 V CA 61.550 - 111 V C 175.540 - 111 V CB 33.290 - 112 V HN 9.290 - 112 V N 128.840 - 112 V CA 60.940 - 112 V C 174.050 - 112 V CB 34.890 - 113 D HN 8.640 - 113 D N 126.120 - 113 D C 177.580 - 113 D CB 40.370 - 114 L HN 8.930 - 114 L N 126.130 - 114 L CA 57.040 - 114 L C 178.630 - 114 L CB 41.860 - 115 R HN 8.700 - 115 R N 116.450 - 115 R CA 57.660 - 115 R C 177.550 - 115 R CB 30.540 - 116 Q HN 7.590 - 116 Q N 114.370 - 116 Q CA 56.170 - 116 Q C 175.400 - 116 Q CB 32.110 - 117 Q HN 7.950 - 117 Q N 117.650 - 117 Q CA 55.290 - 117 Q C 174.480 - 117 Q CB 32.490 - 118 S HN 8.100 - 118 S N 116.360 - 118 S CA 58.300 - 118 S C 173.110 - 118 S CB 63.840 - 119 F HN 8.230 - 119 F N 126.600 - 119 F CA 57.620 - 119 F C 174.150 - 119 F CB 43.560 - 120 T HN 8.370 - 120 T N 122.470 - 120 T CA 61.070 - 120 T C 172.230 - 120 T CB 72.130 - 121 I HN 8.690 - 121 I N 125.950 - 121 I CA 59.520 - 121 I C 175.590 - 121 I CB 37.240 - 122 E HN 8.850 - 122 E N 125.520 - 122 E CA 56.060 - 122 E C 177.910 - 122 E CB 30.320 - 123 G HN 7.460 - 123 G N 102.980 - 123 G CA 45.890 - 123 G C 169.660 - 124 L HN 8.750 - 124 L N 121.020 - 124 L CA 53.000 - 124 L C 175.760 - 124 L CB 47.580 - 125 A HN 8.820 - 125 A N 129.610 - 125 A CA 52.430 - 125 A C 176.580 - 125 A CB 19.630 - 126 V HN 8.680 - 126 V N 113.210 - 126 V CA 60.680 - 126 V C 175.160 - 126 V CB 33.850 - 127 G HN 7.270 - 127 G N 106.710 - 127 G CA 46.460 - 127 G C 171.570 - 128 V HN 8.520 - 128 V N 117.450 - 128 V CA 60.470 - 128 V C 174.440 - 128 V CB 37.940 - 129 I HN 9.260 - 129 I N 124.090 - 129 I CA 60.710 - 129 I C 173.120 - 129 I CB 42.160 - 130 R HN 9.340 - 130 R N 128.500 - 130 R CA 54.970 - 130 R C 175.040 - 130 R CB 33.530 - 131 N HN 8.520 - 131 N N 124.760 - 131 N CA 52.500 - 131 N C 175.190 - 131 N CB 39.330 - 132 G HN 7.760 - 132 G N 109.110 - 132 G CA 45.400 - 132 G C 173.280 - 133 D HN 8.130 - 133 D N 119.500 - 133 D CA 54.960 - 133 D C 176.060 - 133 D CB 41.590 - 134 W HN 7.850 - 134 W N 119.440 - 134 W CA 57.170 - 134 W C 175.280 - 134 W CB 29.770 - 135 L HN 7.800 - 135 L N 128.950 - 135 L CA 57.090 - 135 L CB 43.780 - -S2 -2 0.174048211094 L -3 0.229285532935 Q -4 0.332456609521 E -5 0.466394333492 E -6 0.548786281386 E -7 0.621340681301 E -8 0.674632231684 G -9 0.719854414523 L -10 0.751927754455 P -11 0.79523752561 L -12 0.854293150718 V -13 0.890096100051 G -14 0.900482810979 R -15 0.898917641921 V -16 0.873912439252 A -17 0.844568029128 A -18 0.806532804297 G -19 0.790837171099 E -20 0.770096297485 P -21 0.772707477539 L -22 0.742100374397 P -23 0.742750987485 A -24 0.719597050525 Q -25 0.742749056589 W -26 0.741780667236 H -27 0.772049761375 I -28 0.775337342469 E -29 0.796264916499 G -30 0.807884160095 H -31 0.838175849952 Y -32 0.867393052803 Q -33 0.885804014412 V -34 0.878379072469 D -35 0.844652424592 P -36 0.829767141987 S -37 0.836342404327 L -38 0.860861356268 F -39 0.848710104827 K -40 0.828193112325 P -41 0.830552901505 N -42 0.863628815294 A -43 0.904296968056 D -44 0.92011383318 F -45 0.916506819812 L -46 0.896397183099 L -47 0.855703660417 R -48 0.839820043805 V -49 0.838148376405 S -50 0.873190766688 G -51 0.892897824814 M -52 0.913332571694 S -53 0.915440333844 M -54 0.918589112471 K -55 0.908096917599 D -56 0.882727679641 I -57 0.868441208063 G -58 0.876652368515 I -59 0.899351924258 M -60 0.910863534029 D -61 0.893193197478 G -62 0.889287576401 D -63 0.883963236536 L -64 0.889867015117 L -65 0.867350579508 A -66 0.864289244745 V -67 0.871857942855 H -68 0.893130153391 K -69 0.886304639514 T -70 0.866438513644 Q -71 0.864548075052 D -72 0.870611251922 V -73 0.851827379113 R -74 0.774352698719 N -75 0.759875422077 G -76 0.789368047383 Q -77 0.876633168417 V -78 0.909776983117 V -79 0.908922221407 V -80 0.908339335071 A -81 0.892677973368 R -82 0.88070057949 I -84 0.873992226646 D -85 0.887085238777 A -86 0.906541181292 V -87 0.921177482151 T -88 0.917751022517 V -89 0.868706030418 A -90 0.810201545682 R -91 0.784922052405 L -92 0.794398263594 K -93 0.810380840305 K -94 0.808206979899 Q -96 0.830534676812 N -97 0.852768109794 K -98 0.863578639412 V -99 0.854025780931 E -100 0.84392619994 L -101 0.833812260519 L -102 0.840047374381 P -103 0.849659709189 E -104 0.857231285786 N -105 0.84234162153 S -106 0.800484191485 E -107 0.749480085896 F -108 0.712632539075 K -109 0.694047589501 P -110 0.730941864713 I -111 0.784421809282 V -112 0.852389479017 V -113 0.852345840498 D -114 0.830727385862 L -115 0.812908918038 R -116 0.797703313351 Q -117 0.79801417063 Q -118 0.798328404157 S -119 0.825372817861 F -120 0.834851468686 T -121 0.849600247437 I -122 0.854657530627 E -123 0.873083085088 G -124 0.87262368999 L -125 0.868203414915 A -126 0.877015305899 V -127 0.89550560227 G -128 0.907937851501 V -129 0.885228980779 I -130 0.833426956351 R -131 0.789922003518 N -132 0.759010956904 G -133 0.741960657514 D -134 0.736402680168 W -135 0.731298085552 L - -pH -7.00 diff --git a/train_model/shifts/6375.tab b/train_model/shifts/6375.tab deleted file mode 100644 index 439131a..0000000 --- a/train_model/shifts/6375.tab +++ /dev/null @@ -1,642 +0,0 @@ -REMARK 1 S N 116.018 30.233 14.413 -REMARK 1 S HN 8.299 30.233 14.413 -REMARK 1 S CA 58.100 30.233 14.413 -REMARK 1 S HA 4.515 30.233 14.413 -REMARK 1 S CB 64.147 30.233 14.413 -REMARK 1 S C 174.587 30.233 14.413 -REMARK 2 G N 110.925 30.650 14.413 -REMARK 2 G HN 8.214 30.650 14.413 -REMARK 2 G CA 44.794 30.650 14.413 -REMARK 2 G HA3 4.178 30.650 14.413 -REMARK 2 G HA2 4.061 30.650 14.413 -REMARK 85 T N 111.350 23.817 14.413 -REMARK 85 T HN 7.297 23.817 14.413 -REMARK 85 T CA 60.498 23.817 14.413 -REMARK 85 T HA 4.752 23.817 14.413 -REMARK 85 T CB 71.748 23.817 14.413 -REMARK 85 T C 172.904 23.817 14.413 - -DATA SEQUENCE SGPRALSRNQ PQYPARAQAL RIEGQVKVKF DVTPDGRVDN VQILSAKPAN -DATA SEQUENCE MFEREVKNAM RRWRYEPGKP GSGIVVNILF KINGTTEIQ - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 P CA 63.544 - 3 P HA 4.632 - 3 P CB 32.841 - 3 P CG 26.955 - 3 P C 176.639 - 4 R N 124.143 - 4 R HN 9.071 - 4 R CA 55.107 - 4 R HA 4.650 - 4 R CB 32.841 - 4 R CG 27.731 - 4 R C 174.267 - 5 A N 130.105 - 5 A HN 8.713 - 5 A CA 52.763 - 5 A HA 2.936 - 5 A CB 17.928 - 5 A C 176.643 - 6 L N 122.538 - 6 L HN 8.676 - 6 L CA 55.576 - 6 L HA 4.436 - 6 L CB 43.622 - 6 L CG 27.215 - 6 L C 177.542 - 7 S N 112.581 - 7 S HN 7.916 - 7 S CA 57.719 - 7 S HA 4.293 - 7 S CB 64.023 - 8 R CA 54.170 - 8 R HA 3.666 - 8 R CB 30.965 - 8 R CG 25.340 - 8 R C 175.242 - 9 N N 120.573 - 9 N HN 8.066 - 9 N CA 54.170 - 9 N HA 4.405 - 9 N CB 38.231 - 9 N C 175.431 - 10 Q N 122.286 - 10 Q HN 8.830 - 10 Q CA 54.404 - 10 Q HA 4.226 - 10 Q CB 27.684 - 10 Q CG 33.779 - 10 Q C 174.809 - 11 P CA 62.373 - 11 P HA 4.487 - 11 P CB 31.903 - 11 P CG 28.153 - 11 P C 174.956 - 12 Q N 122.116 - 12 Q HN 8.725 - 12 Q CA 55.576 - 12 Q HA 4.235 - 12 Q CB 29.559 - 12 Q CG 34.094 - 12 Q C 174.066 - 13 Y N 126.287 - 13 Y HN 8.688 - 13 Y CA 55.537 - 13 Y HA 4.825 - 13 Y CB 39.877 - 13 Y C 175.317 - 14 P CA 63.311 - 14 P HA 4.430 - 14 P CB 32.372 - 14 P CG 27.475 - 14 P C 177.514 - 15 A N 128.613 - 15 A HN 8.851 - 15 A CA 55.576 - 15 A HA 4.178 - 15 A CB 18.545 - 15 A C 180.851 - 16 R N 117.823 - 16 R HN 8.927 - 16 R CA 58.623 - 16 R HA 4.141 - 16 R CB 29.794 - 16 R CG 26.683 - 16 R C 177.484 - 17 A N 119.510 - 17 A HN 6.988 - 17 A CA 54.170 - 17 A HA 4.121 - 17 A CB 19.480 - 17 A C 179.120 - 18 Q N 119.043 - 18 Q HN 8.043 - 18 Q CA 58.839 - 18 Q HA 4.009 - 18 Q CB 28.622 - 18 Q CG 34.247 - 18 Q C 178.823 - 19 A N 121.167 - 19 A HN 8.003 - 19 A CA 54.404 - 19 A HA 4.160 - 19 A CB 18.543 - 19 A C 179.134 - 20 L N 116.705 - 20 L HN 7.457 - 20 L CA 55.107 - 20 L HA 4.285 - 20 L CB 43.154 - 20 L CG 25.340 - 20 L C 176.219 - 21 R N 117.831 - 21 R HN 7.909 - 21 R CA 56.982 - 21 R HA 4.051 - 21 R CB 27.450 - 21 R CG 27.919 - 21 R C 174.686 - 22 I N 117.560 - 22 I HN 7.954 - 22 I CA 60.498 - 22 I HA 4.424 - 22 I CB 40.810 - 22 I C 175.503 - 23 E N 125.346 - 23 E HN 8.327 - 23 E CA 54.969 - 23 E HA 4.818 - 23 E CB 32.138 - 23 E CG 36.798 - 23 E C 175.695 - 24 G N 108.061 - 24 G HN 8.829 - 24 G CA 45.966 - 24 G HA3 4.893 - 24 G HA2 3.925 - 24 G C 172.622 - 25 Q N 118.465 - 25 Q HN 8.678 - 25 Q CA 55.342 - 25 Q HA 5.539 - 25 Q CB 32.606 - 25 Q CG 33.778 - 25 Q C 175.005 - 26 V N 125.567 - 26 V HN 9.376 - 26 V CA 61.201 - 26 V HA 4.934 - 26 V CB 36.122 - 26 V C 172.906 - 27 K N 130.457 - 27 K HN 9.164 - 27 K CA 55.576 - 27 K HA 5.422 - 27 K CB 34.535 - 27 K CG 25.105 - 27 K C 175.845 - 28 V N 125.778 - 28 V HN 9.329 - 28 V CA 60.264 - 28 V HA 5.104 - 28 V CB 36.122 - 28 V C 172.141 - 29 K N 126.553 - 29 K HN 9.065 - 29 K CA 53.701 - 29 K HA 5.963 - 29 K CB 37.294 - 29 K CG 24.872 - 29 K C 174.634 - 30 F N 121.962 - 30 F HN 9.096 - 30 F CA 56.514 - 30 F HA 5.149 - 30 F CB 41.044 - 30 F C 171.464 - 31 D N 117.106 - 31 D HN 8.798 - 31 D CA 52.295 - 31 D HA 5.220 - 31 D CB 43.388 - 31 D C 174.881 - 32 V N 120.589 - 32 V HN 8.762 - 32 V CA 61.201 - 32 V HA 4.951 - 32 V CB 34.247 - 32 V C 177.834 - 33 T N 120.057 - 33 T HN 9.389 - 33 T CA 60.259 - 33 T HA 4.941 - 33 T CB 68.182 - 34 P CA 66.358 - 34 P HA 4.183 - 34 P CB 31.669 - 34 P CG 28.622 - 34 P C 178.144 - 35 D N 113.132 - 35 D HN 8.067 - 35 D CA 53.272 - 35 D HA 4.843 - 35 D CB 39.872 - 35 D C 176.200 - 36 G N 109.065 - 36 G HN 8.381 - 36 G CA 46.201 - 36 G HA3 4.333 - 36 G HA2 3.185 - 36 G C 173.236 - 37 R N 118.535 - 37 R HN 7.507 - 37 R CA 53.921 - 37 R HA 4.892 - 37 R CB 31.903 - 37 R CG 28.153 - 37 R C 175.008 - 38 V N 119.242 - 38 V HN 8.594 - 38 V CA 61.670 - 38 V HA 4.955 - 38 V CB 32.606 - 38 V C 175.898 - 39 D N 127.054 - 39 D HN 9.269 - 39 D CA 52.060 - 39 D HA 5.015 - 39 D CB 45.966 - 39 D C 174.387 - 40 N N 118.397 - 40 N HN 8.765 - 40 N CA 53.232 - 40 N HA 4.324 - 40 N CB 36.825 - 40 N C 173.963 - 41 V N 118.129 - 41 V HN 8.097 - 41 V CA 64.248 - 41 V HA 4.051 - 41 V CB 31.434 - 41 V C 177.210 - 42 Q N 129.801 - 42 Q HN 9.712 - 42 Q CA 54.404 - 42 Q HA 4.631 - 42 Q CB 31.903 - 42 Q CG 33.544 - 42 Q C 174.640 - 43 I N 125.334 - 43 I HN 8.987 - 43 I CA 60.967 - 43 I HA 4.191 - 43 I CB 35.888 - 43 I C 176.378 - 44 L N 131.169 - 44 L HN 9.192 - 44 L CA 56.514 - 44 L HA 4.373 - 44 L CB 42.685 - 44 L CG 26.747 - 44 L C 177.926 - 45 S N 111.181 - 45 S HN 7.762 - 45 S CA 57.920 - 45 S HA 4.568 - 45 S CB 64.466 - 45 S C 172.186 - 46 A N 127.386 - 46 A HN 8.424 - 46 A CA 52.203 - 46 A HA 5.156 - 46 A CB 22.527 - 47 K N 123.306 - 47 K HN 8.522 - 47 K CA 56.513 - 47 K HA 4.304 - 47 K CB 36.356 - 48 P CA 63.006 - 48 P HA 4.895 - 48 P CB 34.481 - 48 P CG 25.809 - 48 P C 175.498 - 49 A N 123.335 - 49 A HN 8.561 - 49 A CA 52.529 - 49 A HA 4.116 - 49 A CB 20.184 - 49 A C 177.497 - 50 N N 118.227 - 50 N HN 10.033 - 50 N CA 54.479 - 50 N HA 4.411 - 50 N CB 36.538 - 51 M N 118.192 - 51 M HN 8.387 - 51 M CA 56.982 - 51 M HA 4.420 - 51 M CB 34.481 - 51 M CG 31.669 - 51 M C 175.773 - 52 F N 117.438 - 52 F HN 9.010 - 52 F CA 58.389 - 52 F HA 4.399 - 52 F CB 41.747 - 52 F C 176.172 - 53 E N 120.668 - 53 E HN 10.046 - 53 E CA 63.513 - 53 E HA 3.507 - 53 E CB 28.856 - 53 E CG 37.947 - 54 R N 118.532 - 54 R HN 8.374 - 54 R CA 59.795 - 54 R HA 3.900 - 54 R CB 29.793 - 54 R CG 27.215 - 55 E N 119.043 - 55 E HN 8.336 - 55 E CA 59.326 - 55 E HA 4.314 - 55 E CB 28.387 - 55 E CG 36.825 - 56 V N 121.239 - 56 V HN 8.267 - 56 V CA 68.467 - 56 V HA 3.453 - 56 V CB 31.669 - 56 V C 176.615 - 57 K N 119.113 - 57 K HN 8.216 - 57 K CA 61.201 - 57 K HA 3.614 - 57 K CB 32.138 - 57 K CG 26.747 - 57 K C 179.278 - 58 N N 116.727 - 58 N HN 8.443 - 58 N CA 55.576 - 58 N HA 4.342 - 58 N CB 37.997 - 58 N C 177.989 - 59 A N 121.760 - 59 A HN 7.625 - 59 A CA 54.873 - 59 A HA 4.115 - 59 A CB 18.074 - 59 A C 179.710 - 60 M N 115.030 - 60 M HN 7.661 - 60 M CA 58.623 - 60 M HA 1.981 - 60 M CB 33.309 - 60 M CG 31.200 - 60 M C 177.957 - 61 R N 116.253 - 61 R HN 7.124 - 61 R CA 58.623 - 61 R HA 4.185 - 61 R CB 30.497 - 61 R CG 27.684 - 61 R C 177.596 - 62 R N 115.288 - 62 R HN 7.605 - 62 R CA 55.576 - 62 R HA 4.533 - 62 R CB 30.965 - 62 R CG 27.684 - 62 R C 177.182 - 63 W N 122.580 - 63 W HN 7.717 - 63 W CA 57.451 - 63 W HA 5.075 - 63 W CB 30.497 - 63 W C 176.688 - 64 R N 120.092 - 64 R HN 9.158 - 64 R CA 54.404 - 64 R HA 5.244 - 64 R CB 34.013 - 64 R CG 26.981 - 64 R C 174.574 - 65 Y N 127.212 - 65 Y HN 9.753 - 65 Y CA 56.547 - 65 Y HA 4.775 - 65 Y CB 41.982 - 65 Y C 174.757 - 66 E N 122.127 - 66 E HN 9.015 - 66 E CA 55.536 - 66 E HA 4.345 - 66 E CB 30.965 - 66 E CG 36.122 - 67 P CA 63.076 - 67 P HA 4.325 - 67 P CB 32.606 - 67 P CG 27.684 - 67 P C 176.540 - 68 G N 108.734 - 68 G HN 9.076 - 68 G CA 45.498 - 68 G HA3 4.188 - 68 G HA2 3.878 - 68 G C 174.177 - 69 K N 121.420 - 69 K HN 8.414 - 69 K CA 54.013 - 69 K HA 4.761 - 69 K CB 34.247 - 69 K CG 25.106 - 70 P CA 62.762 - 70 P HA 4.216 - 70 P CB 34.013 - 70 P CG 26.960 - 70 P C 176.871 - 71 G N 104.589 - 71 G HN 8.322 - 71 G CA 46.201 - 71 G HA3 4.327 - 71 G HA2 3.611 - 71 G C 171.393 - 72 S N 116.492 - 72 S HN 8.587 - 72 S CA 56.279 - 72 S HA 5.193 - 72 S CB 65.186 - 72 S C 174.786 - 73 G N 115.132 - 73 G HN 8.897 - 73 G CA 47.607 - 73 G HA3 3.707 - 73 G HA2 3.508 - 73 G C 174.539 - 74 I N 124.541 - 74 I HN 8.655 - 74 I CA 61.201 - 74 I HA 3.580 - 74 I CB 36.591 - 74 I C 174.298 - 75 V N 123.753 - 75 V HN 7.839 - 75 V CA 60.498 - 75 V HA 5.472 - 75 V CB 34.716 - 75 V C 177.497 - 76 V N 123.411 - 76 V HN 9.083 - 76 V CA 59.561 - 76 V HA 4.893 - 76 V CB 36.591 - 76 V C 172.830 - 77 N N 122.716 - 77 N HN 8.895 - 77 N CA 52.060 - 77 N HA 5.632 - 77 N CB 42.216 - 77 N C 173.773 - 78 I N 124.163 - 78 I HN 9.516 - 78 I CA 60.148 - 78 I HA 4.806 - 78 I CB 39.169 - 78 I C 174.294 - 79 L N 127.907 - 79 L HN 9.002 - 79 L CA 53.935 - 79 L HA 4.869 - 79 L CB 43.622 - 79 L CG 28.387 - 79 L C 175.117 - 80 F N 122.591 - 80 F HN 8.698 - 80 F CA 56.748 - 80 F HA 4.461 - 80 F CB 39.169 - 81 K N 122.591 - 81 K HN 8.698 - 81 K CA 55.721 - 81 K HA 4.767 - 81 K CB 34.013 - 81 K CG 25.575 - 81 K C 178.814 - 82 I N 120.383 - 82 I HN 8.988 - 82 I CA 63.076 - 82 I HA 3.998 - 82 I CB 38.935 - 82 I C 175.783 - 83 N N 117.682 - 83 N HN 7.603 - 83 N CA 52.295 - 83 N HA 4.606 - 83 N CB 37.294 - 83 N C 176.153 - 84 G N 108.125 - 84 G HN 8.309 - 84 G CA 45.498 - 84 G HA3 3.966 - 84 G HA2 2.987 - 84 G C 174.037 - 86 T N 111.048 - 86 T HN 8.092 - 86 T CA 59.561 - 86 T HA 5.315 - 86 T CB 71.983 - 86 T C 174.304 - 87 E N 121.221 - 87 E HN 8.559 - 87 E CA 55.342 - 87 E HA 4.594 - 87 E CB 34.481 - 87 E CG 36.356 - 87 E C 173.984 - 88 I N 125.354 - 88 I HN 8.707 - 88 I CA 61.201 - 88 I HA 4.512 - 88 I CB 39.638 - 88 I C 175.208 - 89 Q N 133.042 - 89 Q HN 9.202 - 89 Q CA 57.686 - 89 Q HA 4.424 - 89 Q CB 31.434 - 89 Q CG 34.247 - 89 Q C 180.398 - -S2 -3 0.80149829799 P -4 0.805677361892 R -5 0.803328293412 A -6 0.772184382459 L -7 0.764872002646 S -8 0.77234200254 R -9 0.767227271617 N -10 0.728314574383 Q -11 0.710869616737 P -12 0.700263678386 Q -13 0.743195504741 Y -14 0.771885719961 P -15 0.829882887351 A -16 0.842730091926 R -17 0.852577494356 A -18 0.838654212053 Q -19 0.810618637307 A -20 0.781223546304 L -21 0.770515914154 R -22 0.777475159331 I -23 0.800857666322 E -24 0.833795721563 G -25 0.872893601105 Q -26 0.906168809042 V -27 0.923598036048 K -28 0.933143512172 V -29 0.926483093748 K -30 0.906237915813 F -31 0.878458800822 D -32 0.865837271315 V -33 0.845994601326 T -34 0.830963425589 P -35 0.81321414695 D -36 0.817522743965 G -37 0.828727317418 R -38 0.824221429409 V -39 0.797559101739 D -40 0.782965984618 N -41 0.773676457328 V -42 0.78052131102 Q -43 0.757425194486 I -44 0.766954864993 L -45 0.784702328757 S -46 0.820919468434 A -47 0.803718877368 K -48 0.769734248324 P -49 0.708526221513 A -50 0.691085715243 N -51 0.724029449039 M -52 0.803879425277 F -53 0.877380544687 E -54 0.883275406623 R -55 0.88938619709 E -56 0.896545639747 V -57 0.907462975223 K -58 0.913066911659 N -59 0.912691528035 A -60 0.916768921998 M -61 0.875262479655 R -62 0.855262060528 R -63 0.842253490255 W -64 0.86457922828 R -65 0.836339595517 Y -66 0.751260359174 E -67 0.67037111536 P -68 0.632274326025 G -69 0.670426109559 K -70 0.738552403206 P -71 0.811926276955 G -72 0.838428014306 S -73 0.854980606872 G -74 0.875553273567 I -75 0.898459270195 V -76 0.911286780781 V -77 0.903519665885 N -78 0.884906593981 I -79 0.862724157571 L -80 0.831680560735 F -81 0.811375178101 K -82 0.784035261411 I -83 0.780851697999 N -84 0.790244679052 G -86 0.817189264791 T -87 0.814480016682 E -88 0.816109726281 I -89 0.815501464335 Q - -pH -7.00 diff --git a/train_model/shifts/6381.tab b/train_model/shifts/6381.tab deleted file mode 100644 index 8714dbd..0000000 --- a/train_model/shifts/6381.tab +++ /dev/null @@ -1,703 +0,0 @@ -REMARK 22 H N 122.309 63.387 38.108 -REMARK 22 H HN 8.330 63.387 38.108 -REMARK 22 H CA 53.800 63.387 38.108 -REMARK 22 H HA 4.990 63.387 38.108 -REMARK 22 H CB 28.900 63.387 38.108 -REMARK 23 F N 125.609 71.017 38.108 -REMARK 23 F HN 10.400 71.017 38.108 -REMARK 23 F CA 59.700 71.017 38.108 -REMARK 23 F HA 4.240 71.017 38.108 -REMARK 23 F CB 40.100 71.017 38.108 -REMARK 24 G N 109.109 75.953 38.108 -REMARK 24 G HN 9.050 75.953 38.108 -REMARK 24 G CA 45.500 75.953 38.108 -REMARK 24 G HA2 3.690 75.953 38.108 -REMARK 24 G HA3 4.100 75.953 38.108 -REMARK 25 N N 115.009 78.310 38.108 -REMARK 25 N HN 7.210 78.310 38.108 -REMARK 25 N CA 56.500 78.310 38.108 -REMARK 25 N HA 4.900 78.310 38.108 -REMARK 25 N CB 41.600 78.310 38.108 -REMARK 26 D N 124.309 79.197 38.108 -REMARK 26 D HN 9.000 79.197 38.108 -REMARK 26 D CA 57.600 79.197 38.108 -REMARK 26 D HA 4.470 79.197 38.108 -REMARK 26 D CB 40.900 79.197 38.108 -REMARK 27 Y N 120.309 76.910 38.108 -REMARK 27 Y HN 8.380 76.910 38.108 -REMARK 27 Y CA 61.600 76.910 38.108 -REMARK 27 Y HA 4.250 76.910 38.108 -REMARK 27 Y CB 37.600 76.910 38.108 -REMARK 28 E N 119.709 71.903 38.108 -REMARK 28 E HN 8.340 71.903 38.108 -REMARK 28 E CA 59.500 71.903 38.108 -REMARK 28 E HA 3.570 71.903 38.108 -REMARK 28 E CB 29.100 71.903 38.108 -REMARK 28 E CG 36.700 71.903 38.108 -REMARK 29 D N 118.409 65.337 38.108 -REMARK 29 D HN 8.060 65.337 38.108 -REMARK 29 D CA 58.100 65.337 38.108 -REMARK 29 D HA 4.730 65.337 38.108 -REMARK 29 D CB 40.500 65.337 38.108 -REMARK 106 A N 121.309 62.483 38.108 -REMARK 106 A HN 7.620 62.483 38.108 -REMARK 106 A CA 53.800 62.483 38.108 -REMARK 106 A HA 4.210 62.483 38.108 -REMARK 106 A CB 18.400 62.483 38.108 -REMARK 107 Y N 118.809 69.320 38.108 -REMARK 107 Y HN 7.900 69.320 38.108 -REMARK 107 Y CA 59.500 69.320 38.108 -REMARK 107 Y HA 4.290 69.320 38.108 -REMARK 107 Y CB 38.600 69.320 38.108 - -DATA SEQUENCE GSVVGGLGGY MLGSAMSRPL IHFGNDYEDR YYRENMYRYP NQVYYRPVDH -DATA SEQUENCE YSNQNNFVHD cVNITVKQHT VTTTTKGENF TETDIKIMER VVEQMcITQY -DATA SEQUENCE QRESQAYYQR GAS -DATA SEQUENCE QRESQAYYQR GAS - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 G CA 43.300 - 1 G HA2 3.880 - 1 G HA3 3.880 - 2 S N 116.009 - 2 S HN 8.640 - 2 S CA 57.800 - 2 S HA 4.640 - 2 S CB 63.900 - 3 V N 122.609 - 3 V HN 8.380 - 3 V CA 62.200 - 3 V HA 4.230 - 3 V CB 32.300 - 4 V N 125.209 - 4 V HN 8.300 - 4 V CA 62.200 - 4 V HA 4.140 - 4 V CB 32.300 - 5 G N 113.809 - 5 G HN 8.570 - 5 G CA 45.200 - 5 G HA2 3.930 - 5 G HA3 3.930 - 6 G N 108.809 - 6 G HN 8.290 - 6 G CA 45.100 - 6 G HA2 3.920 - 6 G HA3 3.920 - 7 L N 122.009 - 7 L HN 8.230 - 7 L CA 54.700 - 7 L HA 4.390 - 7 L CB 42.400 - 7 L CG 26.800 - 8 G N 110.109 - 8 G HN 8.530 - 8 G CA 45.900 - 8 G HA2 3.820 - 8 G HA3 3.860 - 9 G N 109.409 - 9 G HN 8.350 - 9 G CA 45.000 - 9 G HA2 3.710 - 9 G HA3 3.860 - 10 Y N 118.209 - 10 Y HN 7.740 - 10 Y CA 57.800 - 10 Y HA 4.510 - 10 Y CB 40.100 - 11 M N 121.309 - 11 M HN 9.010 - 11 M CA 53.600 - 11 M HA 4.570 - 11 M CB 34.400 - 11 M CG 31.900 - 12 L N 121.609 - 12 L HN 8.110 - 12 L CA 53.200 - 12 L HA 4.530 - 12 L CB 43.300 - 12 L CG 26.000 - 13 G N 115.709 - 13 G HN 9.340 - 13 G CA 44.700 - 13 G HA2 4.400 - 13 G HA3 4.030 - 14 S N 113.709 - 14 S HN 8.410 - 14 S CA 58.200 - 14 S HA 4.470 - 14 S CB 63.900 - 15 A N 125.709 - 15 A HN 8.810 - 15 A CA 53.000 - 15 A HA 4.470 - 15 A CB 18.400 - 16 M N 121.009 - 16 M HN 8.760 - 16 M CA 53.500 - 16 M HA 4.820 - 16 M CB 36.900 - 16 M CG 30.800 - 17 S N 116.409 - 17 S HN 8.440 - 17 S CA 58.500 - 17 S HA 4.370 - 17 S CB 62.900 - 18 R N 126.609 - 18 R HN 8.650 - 18 R CA 55.100 - 18 R HA 4.400 - 18 R CB 28.700 - 18 R CG 28.700 - 19 P CA 62.200 - 19 P HA 4.410 - 19 P CB 32.100 - 19 P CG 27.400 - 20 L N 125.309 - 20 L HN 8.690 - 20 L CA 54.300 - 20 L HA 4.610 - 20 L CB 40.100 - 20 L CG 26.800 - 21 I N 122.809 - 21 I HN 7.000 - 21 I CA 59.300 - 21 I HA 3.950 - 21 I CB 39.700 - 30 R N 120.409 - 30 R HN 8.070 - 30 R CA 59.300 - 30 R HA 4.050 - 30 R CB 29.800 - 30 R CG 27.600 - 31 Y N 121.509 - 31 Y HN 8.450 - 31 Y CA 62.000 - 31 Y HA 3.890 - 31 Y CB 38.400 - 32 Y N 119.509 - 32 Y HN 8.840 - 32 Y CA 61.400 - 32 Y HA 4.310 - 32 Y CB 38.400 - 33 R N 116.809 - 33 R HN 7.620 - 33 R CA 59.900 - 33 R HA 3.740 - 33 R CB 29.300 - 33 R CG 28.100 - 34 E N 115.609 - 34 E HN 7.960 - 34 E CA 57.600 - 34 E HA 4.150 - 34 E CB 29.600 - 34 E CG 35.900 - 35 N N 115.609 - 35 N HN 7.570 - 35 N CA 54.500 - 35 N HA 4.700 - 35 N CB 40.800 - 36 M N 119.209 - 36 M HN 7.500 - 36 M CA 59.700 - 36 M HA 3.750 - 36 M CB 30.400 - 36 M CG 32.300 - 37 Y N 114.409 - 37 Y HN 7.640 - 37 Y CA 59.100 - 37 Y HA 4.240 - 37 Y CB 36.300 - 38 R N 118.909 - 38 R HN 7.610 - 38 R CA 56.600 - 38 R HA 4.080 - 38 R CB 30.500 - 38 R CG 27.700 - 39 Y N 119.909 - 39 Y HN 7.340 - 39 Y CA 54.100 - 39 Y HA 4.970 - 39 Y CB 36.100 - 40 P CA 63.100 - 40 P HA 4.550 - 40 P CB 32.500 - 40 P CG 27.000 - 41 N N 115.509 - 41 N HN 8.420 - 41 N CA 51.700 - 41 N HA 4.820 - 41 N CB 38.000 - 42 Q N 113.909 - 42 Q HN 7.180 - 42 Q CA 53.800 - 42 Q HA 4.580 - 42 Q CB 34.000 - 42 Q CG 34.000 - 43 V N 112.709 - 43 V HN 8.500 - 43 V CA 58.300 - 43 V HA 4.930 - 43 V CB 33.800 - 44 Y N 121.609 - 44 Y HN 8.430 - 44 Y CA 56.800 - 44 Y HA 5.620 - 44 Y CB 41.600 - 45 Y N 111.309 - 45 Y HN 8.580 - 45 Y CA 55.700 - 45 Y HA 4.880 - 45 Y CB 40.100 - 46 R N 120.109 - 46 R HN 7.950 - 46 R CA 53.000 - 46 R HA 4.680 - 46 R CB 29.800 - 46 R CG 27.400 - 47 P CA 63.300 - 47 P HA 4.660 - 47 P CB 32.400 - 47 P CG 28.000 - 48 V N 119.709 - 48 V HN 8.650 - 48 V CA 64.700 - 48 V HA 4.320 - 48 V CB 32.500 - 49 D N 119.309 - 49 D HN 8.440 - 49 D CA 54.000 - 49 D HA 4.520 - 49 D CB 39.700 - 50 H N 116.709 - 50 H HN 8.430 - 50 H CA 56.300 - 50 H HA 4.400 - 50 H CB 27.700 - 51 Y N 116.809 - 51 Y HN 8.060 - 51 Y CA 56.600 - 51 Y HA 4.860 - 51 Y CB 41.200 - 52 S CA 59.100 - 52 S HA 4.620 - 52 S CB 63.900 - 53 N CA 52.100 - 53 N HA 4.810 - 53 N CB 40.100 - 54 Q N 120.409 - 54 Q HN 8.640 - 54 Q CA 59.100 - 54 Q HA 2.830 - 54 Q CB 29.200 - 54 Q CG 33.400 - 55 N N 117.609 - 55 N HN 8.430 - 55 N CA 56.300 - 55 N HA 4.260 - 55 N CB 37.400 - 56 N N 118.809 - 56 N HN 8.630 - 56 N CA 55.900 - 56 N HA 4.610 - 56 N CB 37.700 - 57 F CB 39.000 - 58 V N 120.809 - 58 V HN 8.960 - 58 V CA 67.500 - 58 V HA 3.500 - 58 V CB 31.900 - 59 H N 117.009 - 59 H HN 8.390 - 59 H CA 59.100 - 59 H HA 4.370 - 59 H CB 28.100 - 60 D N 118.609 - 60 D HN 7.480 - 60 D CA 57.200 - 60 D HA 4.620 - 60 D CB 41.200 - 61 c N 119.609 - 61 c HN 8.080 - 61 c CA 58.500 - 61 c HA 4.710 - 61 c CB 40.500 - 62 V N 124.909 - 62 V HN 9.200 - 62 V CA 66.000 - 62 V HA 3.710 - 62 V CB 31.900 - 63 N N 117.009 - 63 N HN 7.650 - 63 N CA 56.300 - 63 N HA 4.360 - 63 N CB 38.600 - 64 I N 118.209 - 64 I HN 8.590 - 64 I CA 62.000 - 64 I HA 3.810 - 64 I CB 36.700 - 65 T N 118.509 - 65 T HN 8.150 - 65 T CA 68.600 - 65 T HA 4.100 - 65 T CB 68.400 - 66 V N 121.109 - 66 V HN 8.800 - 66 V CA 67.500 - 66 V HA 3.680 - 66 V CB 31.200 - 67 K N 121.709 - 67 K HN 7.830 - 67 K CA 59.700 - 67 K HA 4.110 - 67 K CB 32.100 - 67 K CG 24.900 - 68 Q N 116.809 - 68 Q HN 8.310 - 68 Q CA 57.600 - 68 Q HA 4.060 - 68 Q CB 28.100 - 68 Q CG 33.400 - 69 H N 117.209 - 69 H HN 8.020 - 69 H CA 58.200 - 69 H HA 4.670 - 69 H CB 29.900 - 70 T N 113.109 - 70 T HN 8.070 - 70 T CA 64.600 - 70 T HA 4.290 - 70 T CB 69.200 - 71 V N 122.509 - 71 V HN 7.960 - 71 V CA 64.600 - 71 V HA 4.090 - 71 V CB 32.000 - 72 T N 116.009 - 72 T HN 8.120 - 72 T CA 63.600 - 72 T HA 4.300 - 72 T CB 69.200 - 73 T N 115.509 - 73 T HN 8.020 - 73 T CA 63.500 - 73 T HA 4.280 - 73 T CB 69.200 - 74 T N 116.209 - 74 T HN 8.150 - 74 T CA 63.500 - 74 T HA 4.450 - 74 T CB 69.100 - 75 T N 116.609 - 75 T HN 8.040 - 75 T CA 63.200 - 75 T HA 4.280 - 75 T CB 69.200 - 76 K N 121.609 - 76 K HN 7.940 - 76 K CA 56.600 - 76 K HA 4.370 - 76 K CB 32.300 - 76 K CG 24.700 - 77 G N 109.409 - 77 G HN 8.140 - 77 G CA 45.400 - 77 G HA2 4.040 - 77 G HA3 3.840 - 78 E N 120.409 - 78 E HN 7.820 - 78 E CA 55.400 - 78 E HA 4.320 - 78 E CB 30.400 - 78 E CG 35.500 - 79 N N 120.009 - 79 N HN 8.460 - 79 N CA 52.500 - 79 N HA 4.720 - 79 N CB 39.700 - 80 F N 122.409 - 80 F HN 8.560 - 80 F CA 56.800 - 80 F HA 5.220 - 80 F CB 40.100 - 81 T N 116.209 - 81 T HN 9.510 - 81 T CA 60.600 - 81 T HA 4.650 - 81 T CB 71.700 - 82 E N 119.909 - 82 E HN 9.050 - 82 E CA 59.400 - 82 E HA 4.110 - 82 E CB 28.500 - 82 E CG 35.700 - 83 T N 116.609 - 83 T HN 7.930 - 83 T CA 66.700 - 83 T HA 3.820 - 83 T CB 68.400 - 84 D N 119.909 - 84 D HN 7.480 - 84 D CA 57.800 - 84 D HA 4.540 - 84 D CB 41.400 - 85 I N 119.609 - 85 I HN 8.090 - 85 I CA 64.800 - 85 I HA 3.540 - 85 I CB 36.900 - 86 K N 119.809 - 86 K HN 7.750 - 86 K CA 59.300 - 86 K HA 4.090 - 86 K CB 31.800 - 86 K CG 24.900 - 87 I N 120.209 - 87 I HN 7.980 - 87 I CA 64.800 - 87 I HA 3.650 - 87 I CB 37.500 - 88 M N 119.509 - 88 M HN 8.820 - 88 M CA 59.700 - 88 M HA 3.550 - 88 M CB 33.400 - 88 M CG 31.900 - 89 E N 117.509 - 89 E HN 8.490 - 89 E CA 60.600 - 89 E HA 3.690 - 89 E CB 28.300 - 89 E CG 35.200 - 90 R N 118.109 - 90 R HN 7.210 - 90 R CA 58.400 - 90 R HA 4.210 - 90 R CB 30.000 - 90 R CG 26.800 - 91 V N 120.709 - 91 V HN 8.270 - 91 V CA 66.300 - 91 V HA 3.520 - 91 V CB 32.300 - 92 V N 119.409 - 92 V HN 9.050 - 92 V CA 66.000 - 92 V HA 3.670 - 92 V CB 31.000 - 93 E N 121.309 - 93 E HN 8.080 - 93 E CA 61.000 - 93 E HA 3.610 - 93 E CB 28.700 - 93 E CG 35.400 - 94 Q N 115.109 - 94 Q HN 7.170 - 94 Q CA 58.500 - 94 Q HA 4.010 - 94 Q CB 27.600 - 94 Q CG 33.400 - 95 M N 119.609 - 95 M HN 8.040 - 95 M CA 59.600 - 95 M HA 4.220 - 95 M CB 34.400 - 95 M CG 32.100 - 96 c N 119.509 - 96 c HN 9.280 - 96 c CA 59.700 - 96 c HA 4.440 - 96 c CB 41.800 - 97 I N 124.109 - 97 I HN 8.220 - 97 I CA 66.700 - 97 I HA 3.550 - 97 I CB 37.700 - 98 T N 119.009 - 98 T HN 8.050 - 98 T CA 67.100 - 98 T HA 3.950 - 98 T CB 67.900 - 99 Q N 122.909 - 99 Q HN 8.860 - 99 Q CA 58.700 - 99 Q HA 3.640 - 99 Q CB 27.900 - 99 Q CG 32.500 - 100 Y N 121.009 - 100 Y HN 8.550 - 100 Y CA 62.000 - 100 Y HA 2.930 - 100 Y CB 36.900 - 101 Q N 120.109 - 101 Q HN 8.140 - 101 Q CA 58.800 - 101 Q HA 3.760 - 101 Q CB 27.200 - 101 Q CG 33.500 - 102 R N 119.209 - 102 R HN 8.040 - 102 R CA 59.100 - 102 R HA 4.000 - 102 R CB 30.400 - 102 R CG 26.800 - 103 E N 117.609 - 103 E HN 8.230 - 103 E CA 57.300 - 103 E HA 4.070 - 103 E CB 29.600 - 103 E CG 36.100 - 104 S N 115.409 - 104 S HN 8.250 - 104 S CA 60.800 - 104 S HA 4.010 - 104 S CB 62.700 - 105 Q N 120.709 - 105 Q HN 7.620 - 105 Q CA 57.800 - 105 Q HA 4.190 - 105 Q CB 28.500 - 105 Q CG 33.500 - 108 Y N 119.309 - 108 Y HN 7.860 - 108 Y CA 58.900 - 108 Y HA 4.410 - 108 Y CB 38.100 - 109 Q N 120.409 - 109 Q HN 7.950 - 109 Q CA 56.100 - 109 Q HA 4.250 - 109 Q CB 28.400 - 109 Q CG 33.800 - 110 R N 121.109 - 110 R HN 8.000 - 110 R CA 56.600 - 110 R HA 4.310 - 110 R CB 30.400 - 110 R CG 26.800 - 111 G N 110.009 - 111 G HN 8.250 - 111 G CA 44.900 - 111 G HA2 3.910 - 111 G HA3 3.910 - 112 A N 124.409 - 112 A HN 8.090 - 112 A CA 52.300 - 112 A HA 4.380 - 112 A CB 19.400 - 113 S N 120.709 - 113 S HN 7.930 - 113 S CA 59.700 - 113 S HA 4.320 - 113 S CB 62.900 - -S2 -1 0.0947979582908 G -2 0.122783766306 S -3 0.180112631472 V -4 0.241925942925 V -5 0.280920620559 G -6 0.315066789531 G -7 0.366201029809 L -8 0.438142501808 G -9 0.529550098863 G -10 0.634599290814 Y -11 0.744822612662 M -12 0.768891960467 L -13 0.71687444176 G -14 0.681045568233 S -15 0.668702522797 A -16 0.702226974042 M -17 0.655940103468 S -18 0.665998852749 R -19 0.682483665883 P -20 0.774115911496 L -21 0.803179138683 I -30 0.856822341818 R -31 0.880795567809 Y -32 0.884596561049 Y -33 0.876586397029 R -34 0.862227352165 E -35 0.859699366263 N -36 0.862844679304 M -37 0.847318593256 Y -38 0.810384088299 R -39 0.786929250091 Y -40 0.789878811514 P -41 0.836218982344 N -42 0.884533874657 Q -43 0.923014442486 V -44 0.919046215237 Y -45 0.885371367099 Y -46 0.826605359781 R -47 0.772337494428 P -48 0.747775898171 V -49 0.753102652937 D -50 0.760753343962 H -51 0.758395997776 Y -52 0.780508452647 S -53 0.825640125491 N -54 0.880806168688 Q -55 0.885807591776 N -56 0.883006774149 N -57 0.885060144437 F -58 0.901443424091 V -59 0.902661534773 H -60 0.896122742026 D -61 0.885338772191 C -62 0.880889995727 V -63 0.884463649731 N -64 0.892776849469 I -65 0.907473865725 T -66 0.90200607042 V -67 0.881403527992 K -68 0.850589836258 Q -69 0.825308249593 H -70 0.797510520736 T -71 0.764206338693 V -72 0.728827239674 T -73 0.704247075593 T -74 0.665489381407 T -75 0.611062183362 T -76 0.522184415106 K -77 0.451273204251 G -78 0.477987661454 E -79 0.574094731446 N -80 0.751569722165 F -81 0.837708329676 T -82 0.890231073609 E -83 0.911388382995 T -84 0.912332465217 D -85 0.903994418294 I -86 0.901057561863 K -87 0.910208413525 I -88 0.920030491675 M -89 0.918788590907 E -90 0.906835211575 R -91 0.907627151684 V -92 0.911682524039 V -93 0.919488362392 E -94 0.907512449853 Q -95 0.903734255443 M -96 0.904857258879 C -97 0.916666381735 I -98 0.925372076526 T -99 0.927529054134 Q -100 0.926459152226 Y -101 0.900740575815 Q -102 0.872461519102 R -103 0.839037897184 E -104 0.816666547393 S -105 0.779144989645 Q -108 0.552776162049 Y -109 0.418807680536 Q -110 0.307009154778 R -111 0.332089283298 G -112 0.42278336279 A -113 0.575025429662 S - -pH -4.50 diff --git a/train_model/shifts/6384.tab b/train_model/shifts/6384.tab deleted file mode 100644 index c374cbc..0000000 --- a/train_model/shifts/6384.tab +++ /dev/null @@ -1,272 +0,0 @@ -REMARK 5 S CA 59.033 25.570 15.190 -REMARK 5 S CB 63.902 25.570 15.190 -REMARK 5 S HA 4.082 25.570 15.190 -REMARK 5 S HN 7.644 25.570 15.190 -REMARK 5 S N 117.114 25.570 15.190 -REMARK 42 E CA 56.748 31.240 15.190 -REMARK 42 E CB 29.649 31.240 15.190 -REMARK 42 E CG 36.322 31.240 15.190 -REMARK 42 E HA 4.317 31.240 15.190 -REMARK 42 E HN 8.200 31.240 15.190 -REMARK 42 E N 120.056 31.240 15.190 - -DATA SEQUENCE GSPWSLScRK EQGKFYDHLL RDcIScASIc GQHPKQcAYF cENKLR - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 S CA 56.219 - 2 S CB 63.621 - 2 S HA 4.707 - 3 P CA 64.054 - 3 P CB 32.108 - 3 P CG 27.337 - 3 P HA 4.380 - 4 W CA 57.982 - 4 W CB 29.203 - 4 W HA 4.510 - 4 W HN 7.745 - 4 W N 119.558 - 6 L CA 56.343 - 6 L CB 42.338 - 6 L HA 4.181 - 6 L HN 7.839 - 6 L N 122.706 - 7 S CA 58.683 - 7 S CB 63.831 - 7 S HA 4.416 - 7 S HN 7.937 - 7 S N 113.860 - 8 c CA 56.187 - 8 c CB 39.647 - 8 c HA 4.687 - 9 R CA 56.235 - 9 R CB 31.441 - 9 R CG 27.334 - 9 R HA 4.513 - 9 R HN 8.301 - 9 R N 122.506 - 10 K CA 59.096 - 10 K CB 32.653 - 10 K CG 24.839 - 10 K HA 4.369 - 11 E CA 55.149 - 11 E CB 29.215 - 11 E CG 34.526 - 11 E HA 4.538 - 12 Q CA 59.022 - 12 Q CB 28.640 - 12 Q CG 36.918 - 12 Q HA 4.364 - 13 G CA 46.433 - 13 G HA2 3.043 - 13 G HA3 3.175 - 13 G HN 8.373 - 13 G N 109.715 - 14 K CA 54.313 - 14 K CB 36.969 - 14 K CG 25.619 - 14 K HA 5.388 - 14 K HN 7.178 - 14 K N 119.335 - 15 F CA 56.063 - 15 F CB 42.570 - 15 F HA 4.796 - 15 F HN 8.721 - 15 F N 117.667 - 16 Y CA 58.424 - 16 Y CB 39.679 - 16 Y HA 4.434 - 16 Y HN 8.963 - 16 Y N 124.488 - 17 D CA 52.707 - 17 D CB 43.638 - 17 D HA 4.655 - 17 D HN 7.939 - 17 D N 129.920 - 18 H CA 59.223 - 18 H CB 31.286 - 18 H HA 4.076 - 18 H HN 8.593 - 18 H N 124.517 - 19 L CA 57.025 - 19 L CB 41.595 - 19 L CG 27.376 - 19 L HA 4.276 - 19 L HN 8.278 - 19 L N 121.772 - 20 L CA 55.126 - 20 L CB 42.565 - 20 L CG 27.137 - 20 L HA 4.023 - 20 L HN 8.013 - 20 L N 119.900 - 21 R CA 56.640 - 21 R CB 26.476 - 21 R CG 27.517 - 21 R HA 3.554 - 21 R HN 8.028 - 21 R N 116.441 - 22 D CA 51.981 - 22 D CB 45.021 - 22 D HA 4.761 - 22 D HN 6.924 - 22 D N 115.055 - 23 c CA 54.523 - 23 c CB 40.696 - 23 c HA 4.831 - 23 c HN 8.730 - 23 c N 121.299 - 24 I CA 58.706 - 24 I CB 38.718 - 24 I HA 4.053 - 24 I HN 9.016 - 24 I N 130.396 - 25 S CA 57.140 - 25 S CB 63.435 - 25 S HA 4.639 - 25 S HN 8.564 - 25 S N 118.491 - 26 c CA 57.295 - 26 c CB 37.834 - 26 c HA 4.366 - 26 c HN 9.092 - 26 c N 126.723 - 27 A CA 55.137 - 27 A CB 18.514 - 27 A HA 4.327 - 27 A HN 8.603 - 27 A N 118.229 - 28 S CA 60.204 - 28 S CB 64.108 - 28 S HA 4.423 - 28 S HN 7.730 - 28 S N 110.667 - 29 I CA 60.653 - 29 I CB 40.397 - 29 I HA 4.835 - 29 I HN 7.743 - 29 I N 113.514 - 31 G CA 45.779 - 31 G HA2 3.762 - 31 G HA3 4.705 - 32 Q CA 54.649 - 32 Q CB 28.921 - 32 Q CG 33.967 - 32 Q HA 4.609 - 32 Q HN 8.562 - 32 Q N 123.393 - 33 H CA 54.236 - 33 H CB 31.404 - 33 H HA 4.704 - 33 H HN 7.494 - 33 H N 117.975 - 34 P CA 62.140 - 34 P CB 32.738 - 34 P CG 27.124 - 34 P HA 4.744 - 35 K CA 59.941 - 35 K CB 32.297 - 35 K CG 24.877 - 35 K HA 4.133 - 35 K HN 8.974 - 35 K N 122.391 - 36 Q CA 58.798 - 36 Q CB 27.432 - 36 Q CG 33.902 - 36 Q HA 4.274 - 36 Q HN 9.435 - 36 Q N 119.141 - 37 c CA 53.625 - 37 c CB 39.548 - 37 c HA 5.141 - 37 c HN 8.083 - 37 c N 114.648 - 38 A CA 57.364 - 38 A CB 18.448 - 38 A HA 3.764 - 38 A HN 8.276 - 38 A N 127.950 - 39 Y CA 60.551 - 39 Y CB 37.728 - 39 Y HA 4.143 - 39 Y HN 8.728 - 39 Y N 116.850 - 40 F CA 60.031 - 40 F CB 40.665 - 40 F HA 3.979 - 40 F HN 7.378 - 40 F N 118.654 - 41 c CA 55.055 - 41 c CB 36.543 - 41 c HA 4.504 - 41 c HN 8.080 - 41 c N 114.538 - 43 N CA 53.564 - 43 N CB 39.124 - 43 N HA 4.572 - 43 N HN 7.823 - 43 N N 118.287 - 44 K CA 57.029 - 44 K CB 33.077 - 44 K CG 24.696 - 44 K HA 4.224 - 44 K HN 8.055 - 44 K N 121.301 - 45 L CA 55.199 - 45 L CB 42.150 - 45 L HA 4.312 - 45 L HN 8.168 - 45 L N 123.224 - 46 R CA 57.514 - 46 R CB 31.792 - 46 R HA 4.135 - 46 R HN 7.777 - 46 R N 126.795 - -S2 -2 0.54088159545 S -3 0.547428796727 P -4 0.553151220249 W -6 0.578034038138 L -7 0.631654692729 S -8 0.76590599602 C -9 0.736078241054 R -10 0.735194041516 K -11 0.741141983644 E -12 0.818027018977 Q -13 0.874060775865 G -14 0.884130560161 K -15 0.833688407053 F -16 0.813594473759 Y -17 0.8132794162 D -18 0.843188791668 H -19 0.827195124308 L -20 0.818045174402 L -21 0.837332603147 R -22 0.87648208607 D -23 0.898700195383 C -24 0.880357495487 I -25 0.858498841982 S -26 0.841285856052 C -27 0.837553667168 A -28 0.83784801475 S -29 0.844341292725 I -31 0.826209689784 G -32 0.799773607526 Q -33 0.793201772785 H -34 0.804597549189 P -35 0.848193771863 K -36 0.888821580726 Q -37 0.920938330929 C -38 0.914751788927 A -39 0.904546178491 Y -40 0.892344183986 F -41 0.873286680982 C -43 0.561590205488 N -44 0.368029335518 K -45 0.241695355155 L -46 0.199899854781 R - -pH -7.20 diff --git a/train_model/shifts/6391.tab b/train_model/shifts/6391.tab deleted file mode 100644 index 2e06016..0000000 --- a/train_model/shifts/6391.tab +++ /dev/null @@ -1,1146 +0,0 @@ -REMARK 8 G N 109.086 22.823 9.898 -REMARK 8 G HN 8.150 22.823 9.898 -REMARK 8 G C 172.314 22.823 9.898 -REMARK 8 G CA 43.900 22.823 9.898 -REMARK 8 G HA3 4.080 22.823 9.898 -REMARK 8 G HA2 3.960 22.823 9.898 -REMARK 9 P C 175.784 17.523 9.898 -REMARK 9 P CA 63.320 17.523 9.898 -REMARK 9 P HA 4.390 17.523 9.898 -REMARK 9 P CB 32.320 17.523 9.898 -REMARK 9 P CG 27.230 17.523 9.898 -REMARK 71 G CA 44.310 16.307 9.898 -REMARK 71 G HA3 4.390 16.307 9.898 -REMARK 71 G HA2 3.620 16.307 9.898 -REMARK 72 D CA 51.690 16.270 9.898 -REMARK 72 D HA 4.590 16.270 9.898 -REMARK 72 D CB 40.830 16.270 9.898 -REMARK 73 F C 174.574 17.560 9.898 -REMARK 74 H N 120.756 16.293 9.898 -REMARK 74 H HN 7.570 16.293 9.898 -REMARK 74 H C 172.504 16.293 9.898 -REMARK 74 H CA 53.660 16.293 9.898 -REMARK 74 H HA 3.950 16.293 9.898 -REMARK 74 H CB 29.690 16.293 9.898 -REMARK 134 P C 178.124 17.087 9.898 -REMARK 134 P CA 63.310 17.087 9.898 -REMARK 134 P HA 2.970 17.087 9.898 -REMARK 134 P CB 32.000 17.087 9.898 -REMARK 134 P CG 27.170 17.087 9.898 -REMARK 135 K N 118.036 16.640 9.898 -REMARK 135 K HN 8.440 16.640 9.898 -REMARK 135 K C 176.814 16.640 9.898 -REMARK 135 K CA 55.970 16.640 9.898 -REMARK 135 K HA 4.280 16.640 9.898 -REMARK 135 K CB 31.900 16.640 9.898 -REMARK 135 K CG 24.910 16.640 9.898 -REMARK 141 T N 112.356 16.727 9.898 -REMARK 141 T HN 6.860 16.727 9.898 -REMARK 141 T CA 60.200 16.727 9.898 -REMARK 141 T HA 4.540 16.727 9.898 -REMARK 141 T CB 71.440 16.727 9.898 -REMARK 142 Y N 126.196 18.010 9.898 -REMARK 142 Y HN 7.740 18.010 9.898 -REMARK 143 K C 173.554 20.537 9.898 -REMARK 143 K CA 55.230 20.537 9.898 -REMARK 143 K HA 3.840 20.537 9.898 -REMARK 143 K CB 34.810 20.537 9.898 -REMARK 143 K CG 23.950 20.537 9.898 -REMARK 144 Y N 123.736 17.637 9.898 -REMARK 144 Y HN 8.460 17.637 9.898 -REMARK 144 Y C 175.054 17.637 9.898 -REMARK 144 Y CA 60.600 17.637 9.898 -REMARK 144 Y HA 3.750 17.637 9.898 -REMARK 144 Y CB 38.410 17.637 9.898 -REMARK 145 V N 124.346 16.290 9.898 -REMARK 145 V HN 5.780 16.290 9.898 -REMARK 145 V C 172.284 16.290 9.898 -REMARK 145 V CA 59.280 16.290 9.898 -REMARK 145 V HA 3.950 16.290 9.898 -REMARK 145 V CB 34.910 16.290 9.898 -REMARK 153 S N 119.216 16.603 9.898 -REMARK 153 S HN 9.180 16.603 9.898 -REMARK 153 S C 175.054 16.603 9.898 -REMARK 153 S CA 57.590 16.603 9.898 -REMARK 153 S HA 4.550 16.603 9.898 -REMARK 153 S CB 65.890 16.603 9.898 -REMARK 154 A N 124.236 16.980 9.898 -REMARK 154 A HN 8.900 16.980 9.898 -REMARK 154 A C 180.444 16.980 9.898 -REMARK 154 A CA 55.490 16.980 9.898 -REMARK 154 A HA 4.120 16.980 9.898 -REMARK 154 A CB 17.770 16.980 9.898 - -DATA SEQUENCE MFREMPGGPV WRKHYITYRI NNYTPDMNRE DVDYAIRKAF QVWSNVTPLK -DATA SEQUENCE FSKINTGMAD ILVVFARGAH GDFHAFDGKG GILAHAFGPG SGIGGDAHFD -DATA SEQUENCE EDEFWTTHSG GTNLFLTAVH EIGHSLGLGH SSDPKAVMFP TYKYVDINTF -DATA SEQUENCE RLSADDIRGI QSLYG -DATA SEQUENCE RLSADDIRGI QSLYG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M CA 54.710 - 1 M HA 4.140 - 1 M CB 32.890 - 1 M CG 30.700 - 2 F C 175.074 - 2 F CA 57.810 - 2 F HA 4.740 - 2 F CB 39.840 - 3 R N 124.176 - 3 R HN 8.290 - 3 R C 175.384 - 3 R CA 55.720 - 3 R HA 4.310 - 3 R CB 31.210 - 3 R CG 26.950 - 4 E N 122.766 - 4 E HN 8.370 - 4 E C 176.134 - 4 E CA 56.550 - 4 E HA 4.170 - 4 E CB 30.190 - 4 E CG 36.120 - 5 M N 122.786 - 5 M HN 8.350 - 5 M C 174.134 - 5 M CA 52.930 - 6 P C 177.414 - 6 P CA 63.330 - 6 P HA 4.400 - 6 P CB 32.060 - 6 P CG 27.450 - 7 G N 109.906 - 7 G HN 8.420 - 7 G C 174.214 - 7 G CA 45.120 - 7 G HA3 3.920 - 10 V N 110.966 - 10 V HN 7.270 - 10 V C 176.544 - 10 V CA 59.380 - 10 V HA 4.480 - 10 V CB 35.640 - 11 W N 123.136 - 11 W HN 8.210 - 11 W C 177.054 - 11 W CA 58.280 - 11 W HA 4.520 - 11 W CB 29.810 - 12 R N 125.366 - 12 R HN 9.240 - 12 R C 175.414 - 12 R CA 55.440 - 12 R HA 4.530 - 12 R CB 28.680 - 12 R CG 27.270 - 13 K N 116.246 - 13 K HN 7.550 - 13 K C 174.484 - 13 K CA 54.410 - 13 K HA 4.580 - 13 K CB 34.080 - 13 K CG 22.970 - 14 H N 114.466 - 14 H HN 8.480 - 14 H C 172.924 - 14 H CA 53.630 - 14 H HA 4.880 - 14 H CB 30.190 - 15 Y N 121.206 - 15 Y HN 7.070 - 15 Y C 173.944 - 15 Y CA 56.690 - 15 Y HA 4.890 - 15 Y CB 38.320 - 16 I N 129.106 - 16 I HN 8.320 - 16 I C 175.394 - 16 I CA 59.070 - 16 I HA 4.220 - 16 I CB 40.300 - 17 T N 117.976 - 17 T HN 9.270 - 17 T C 174.694 - 17 T CA 58.650 - 17 T HA 5.390 - 17 T CB 72.590 - 18 Y N 118.016 - 18 Y HN 8.670 - 18 Y C 171.944 - 18 Y CA 55.060 - 18 Y HA 5.890 - 18 Y CB 43.130 - 19 R N 119.616 - 19 R HN 8.330 - 19 R C 174.304 - 19 R CA 54.650 - 19 R HA 4.730 - 19 R CB 35.340 - 19 R CG 27.390 - 20 I N 127.776 - 20 I HN 9.200 - 20 I C 175.264 - 20 I CA 61.390 - 20 I HA 4.410 - 20 I CB 36.770 - 21 N N 129.076 - 21 N HN 9.680 - 21 N C 173.934 - 21 N CA 56.260 - 21 N HA 4.390 - 21 N CB 41.550 - 22 N N 113.966 - 22 N HN 7.870 - 22 N C 169.904 - 22 N CA 51.970 - 22 N HA 4.700 - 22 N CB 38.380 - 23 Y N 115.036 - 23 Y HN 8.550 - 23 Y C 176.174 - 23 Y CA 58.740 - 23 Y HA 4.130 - 23 Y CB 40.750 - 24 T CA 58.630 - 24 T HA 4.380 - 24 T CB 66.920 - 25 P C 177.254 - 25 P CA 62.940 - 25 P HA 4.690 - 25 P CB 31.640 - 25 P CG 26.690 - 26 D N 122.476 - 26 D HN 8.880 - 26 D C 175.904 - 26 D CA 56.070 - 26 D HA 4.150 - 26 D CB 41.820 - 27 M N 113.796 - 27 M HN 7.000 - 27 M C 174.894 - 27 M CA 53.340 - 27 M HA 4.650 - 27 M CB 39.130 - 27 M CG 31.970 - 28 N N 119.346 - 28 N HN 8.960 - 28 N C 177.384 - 28 N CA 53.260 - 28 N HA 4.670 - 28 N CB 38.280 - 29 R N 126.486 - 29 R HN 8.980 - 29 R C 178.124 - 29 R CA 60.440 - 29 R HA 3.820 - 29 R CB 29.790 - 29 R CG 26.490 - 30 E N 116.856 - 30 E HN 9.120 - 30 E C 179.464 - 30 E CA 59.520 - 30 E HA 4.150 - 30 E CB 28.530 - 30 E CG 36.350 - 31 D N 120.316 - 31 D HN 7.520 - 31 D C 179.314 - 31 D CA 57.110 - 31 D HA 4.710 - 31 D CB 40.730 - 32 V N 124.496 - 32 V HN 7.800 - 32 V C 177.304 - 32 V CA 66.740 - 32 V HA 3.600 - 32 V CB 31.260 - 33 D N 118.956 - 33 D HN 8.430 - 33 D C 179.734 - 33 D CA 57.970 - 33 D HA 4.420 - 33 D CB 40.320 - 34 Y N 120.046 - 34 Y HN 8.230 - 34 Y C 176.524 - 34 Y CA 61.600 - 34 Y HA 4.270 - 34 Y CB 38.690 - 35 A N 121.816 - 35 A HN 8.130 - 35 A C 179.434 - 35 A CA 55.520 - 35 A HA 4.010 - 35 A CB 18.340 - 36 I N 114.486 - 36 I HN 8.080 - 36 I C 177.314 - 36 I CA 62.270 - 36 I HA 3.570 - 36 I CB 35.740 - 37 R N 120.206 - 37 R HN 8.300 - 37 R C 179.904 - 37 R CA 60.150 - 37 R HA 4.170 - 37 R CB 30.130 - 37 R CG 26.990 - 38 K N 119.676 - 38 K HN 8.610 - 38 K C 178.794 - 38 K CA 58.350 - 38 K HA 4.720 - 38 K CB 31.270 - 38 K CG 24.660 - 39 A N 123.886 - 39 A HN 8.040 - 39 A C 178.744 - 39 A CA 55.430 - 39 A HA 3.960 - 39 A CB 19.470 - 40 F N 114.526 - 40 F HN 7.720 - 40 F C 178.804 - 40 F CA 63.740 - 40 F HA 3.770 - 40 F CB 38.580 - 41 Q N 119.506 - 41 Q HN 8.110 - 41 Q C 177.924 - 41 Q CA 58.290 - 41 Q HA 4.250 - 41 Q CB 28.500 - 41 Q CG 34.120 - 42 V N 117.916 - 42 V HN 7.720 - 42 V C 178.294 - 42 V CA 66.060 - 42 V HA 3.680 - 42 V CB 30.970 - 43 W N 117.116 - 43 W HN 6.710 - 43 W C 180.674 - 43 W CA 58.280 - 43 W HA 4.860 - 43 W CB 30.410 - 44 S N 118.516 - 44 S HN 9.070 - 44 S C 175.904 - 44 S CA 61.290 - 44 S HA 4.390 - 44 S CB 63.680 - 45 N N 115.856 - 45 N HN 8.100 - 45 N C 176.874 - 45 N CA 54.860 - 45 N HA 4.690 - 45 N CB 39.040 - 46 V N 106.746 - 46 V HN 7.160 - 46 V C 174.684 - 46 V CA 60.210 - 46 V HA 4.890 - 46 V CB 32.510 - 47 T N 111.016 - 47 T HN 7.510 - 47 T C 173.304 - 47 T CA 59.890 - 47 T HA 5.260 - 47 T CB 72.280 - 48 P C 176.184 - 48 P CA 62.160 - 48 P HA 4.790 - 48 P CB 30.910 - 48 P CG 26.970 - 49 L N 117.406 - 49 L HN 7.040 - 49 L C 176.304 - 49 L CA 54.590 - 49 L HA 4.210 - 49 L CB 42.960 - 49 L CG 27.240 - 50 K N 123.066 - 50 K HN 8.160 - 50 K C 173.814 - 50 K CA 54.280 - 50 K HA 4.320 - 50 K CB 35.010 - 50 K CG 24.700 - 51 F N 120.136 - 51 F HN 8.250 - 51 F C 176.674 - 51 F CA 55.460 - 51 F HA 5.760 - 51 F CB 41.540 - 52 S N 117.316 - 52 S HN 8.090 - 52 S C 171.214 - 52 S CA 56.690 - 52 S HA 4.670 - 52 S CB 65.710 - 53 K N 128.346 - 53 K HN 8.150 - 53 K C 176.704 - 53 K CA 55.260 - 53 K HA 3.480 - 53 K CB 33.220 - 53 K CG 25.070 - 54 I N 124.156 - 54 I HN 8.770 - 54 I C 175.574 - 54 I CA 58.990 - 54 I HA 4.680 - 54 I CB 40.800 - 55 N N 119.896 - 55 N HN 8.810 - 55 N C 175.134 - 55 N CA 53.550 - 55 N HA 4.880 - 55 N CB 40.000 - 56 T N 112.206 - 56 T HN 7.490 - 56 T C 172.774 - 56 T CA 60.250 - 56 T HA 4.460 - 56 T CB 70.740 - 57 G N 110.446 - 57 G HN 8.290 - 57 G C 173.444 - 57 G CA 44.150 - 57 G HA3 4.220 - 57 G HA2 3.780 - 58 M N 119.656 - 58 M HN 8.270 - 58 M C 175.064 - 58 M CA 55.110 - 58 M HA 4.500 - 58 M CB 31.890 - 59 A N 127.606 - 59 A HN 7.930 - 59 A C 176.524 - 59 A CA 49.650 - 59 A HA 4.580 - 59 A CB 22.260 - 60 D N 121.966 - 60 D HN 8.090 - 60 D C 177.044 - 60 D CA 57.870 - 60 D HA 4.580 - 60 D CB 41.380 - 61 I N 124.746 - 61 I HN 8.940 - 61 I C 173.424 - 61 I CA 61.650 - 61 I HA 4.280 - 61 I CB 39.970 - 62 L N 130.596 - 62 L HN 7.580 - 62 L C 175.764 - 62 L CA 53.450 - 62 L HA 5.070 - 62 L CB 43.400 - 62 L CG 27.350 - 63 V N 126.026 - 63 V HN 8.800 - 63 V C 175.324 - 63 V CA 61.740 - 63 V HA 5.270 - 63 V CB 32.850 - 64 V N 127.136 - 64 V HN 8.750 - 64 V C 174.924 - 64 V CA 60.820 - 64 V HA 4.630 - 64 V CB 37.260 - 65 F N 126.566 - 65 F HN 8.630 - 65 F C 176.264 - 65 F CA 57.000 - 65 F HA 5.450 - 65 F CB 40.690 - 66 A N 126.636 - 66 A HN 9.170 - 66 A C 174.964 - 66 A CA 51.100 - 66 A HA 4.890 - 66 A CB 22.780 - 67 R N 118.766 - 67 R HN 8.810 - 67 R C 175.994 - 67 R CA 53.870 - 67 R HA 5.310 - 67 R CB 33.870 - 67 R CG 26.680 - 68 G N 108.756 - 68 G HN 9.540 - 68 G C 175.944 - 68 G CA 46.500 - 68 G HA3 3.980 - 68 G HA2 3.840 - 69 A N 134.646 - 69 A HN 9.210 - 69 A C 176.804 - 69 A CA 53.180 - 69 A HA 4.370 - 69 A CB 17.940 - 70 H CA 54.860 - 70 H HA 5.080 - 70 H CB 28.020 - 75 A N 124.046 - 75 A HN 8.050 - 75 A C 180.494 - 75 A CA 53.490 - 75 A HA 4.230 - 75 A CB 18.280 - 76 F N 120.146 - 76 F HN 7.950 - 76 F C 176.404 - 76 F CA 57.070 - 76 F HA 5.000 - 76 F CB 38.330 - 77 D N 116.966 - 77 D HN 8.330 - 77 D C 177.424 - 77 D CA 53.770 - 77 D HA 4.710 - 77 D CB 41.610 - 78 G N 110.596 - 78 G HN 8.900 - 78 G C 173.434 - 78 G CA 43.750 - 78 G HA3 4.490 - 78 G HA2 4.320 - 79 K N 124.996 - 79 K HN 8.780 - 79 K C 177.794 - 79 K CA 58.480 - 79 K HA 3.630 - 79 K CB 32.040 - 79 K CG 24.820 - 80 G N 121.536 - 80 G HN 10.710 - 80 G C 174.414 - 80 G CA 42.920 - 80 G HA3 4.240 - 80 G HA2 3.520 - 81 G N 110.856 - 81 G HN 8.470 - 81 G C 175.164 - 81 G CA 46.540 - 81 G HA3 4.110 - 81 G HA2 3.460 - 82 I N 131.556 - 82 I HN 10.830 - 82 I C 176.564 - 82 I CA 62.580 - 82 I HA 3.950 - 82 I CB 38.030 - 83 L N 128.756 - 83 L HN 8.530 - 83 L C 176.044 - 83 L CA 55.580 - 83 L HA 4.600 - 83 L CB 42.010 - 83 L CG 26.390 - 84 A N 115.526 - 84 A HN 7.750 - 84 A C 174.804 - 84 A CA 51.600 - 84 A HA 4.690 - 84 A CB 22.380 - 85 H N 113.536 - 85 H HN 9.240 - 85 H C 171.814 - 85 H CA 54.210 - 85 H HA 4.710 - 85 H CB 30.810 - 86 A N 123.066 - 86 A HN 8.640 - 86 A C 175.894 - 86 A CA 50.600 - 86 A HA 5.090 - 86 A CB 23.850 - 87 F N 120.826 - 87 F HN 8.070 - 87 F C 175.844 - 87 F CA 56.500 - 87 F HA 4.290 - 87 F CB 41.320 - 88 G N 105.796 - 88 G HN 8.250 - 88 G C 171.914 - 88 G CA 44.540 - 88 G HA3 4.130 - 88 G HA2 3.970 - 89 P C 175.004 - 89 P CA 64.070 - 89 P HA 2.980 - 89 P CB 31.680 - 89 P CG 27.100 - 90 G N 107.186 - 90 G HN 5.660 - 90 G C 171.924 - 90 G CA 44.120 - 90 G HA3 4.170 - 90 G HA2 3.650 - 91 S N 115.146 - 91 S HN 8.400 - 91 S C 176.134 - 91 S CA 58.690 - 91 S HA 4.500 - 91 S CB 64.470 - 92 G N 112.726 - 92 G HN 8.960 - 92 G C 175.224 - 92 G CA 47.050 - 92 G HA3 4.030 - 92 G HA2 3.780 - 93 I N 134.606 - 93 I HN 9.030 - 93 I C 174.414 - 93 I CA 61.810 - 93 I HA 4.280 - 93 I CB 37.930 - 94 G N 106.526 - 94 G HN 7.670 - 94 G C 174.554 - 94 G CA 46.760 - 94 G HA3 3.820 - 94 G HA2 3.130 - 95 G N 120.116 - 95 G HN 7.910 - 95 G C 172.204 - 95 G CA 46.690 - 95 G HA3 4.650 - 95 G HA2 4.250 - 96 D N 123.046 - 96 D HN 8.300 - 96 D C 173.594 - 96 D CA 56.530 - 96 D HA 4.700 - 96 D CB 39.580 - 97 A N 120.416 - 97 A HN 8.610 - 97 A C 174.804 - 97 A CA 50.790 - 97 A HA 4.850 - 97 A CB 20.590 - 98 H N 121.846 - 98 H HN 9.300 - 98 H C 173.054 - 98 H CA 50.460 - 98 H HA 5.940 - 98 H CB 33.960 - 99 F N 123.446 - 99 F HN 9.200 - 99 F C 174.174 - 99 F CA 56.720 - 99 F HA 4.300 - 99 F CB 41.020 - 100 D N 123.556 - 100 D HN 8.210 - 100 D C 179.634 - 100 D CA 54.030 - 100 D HA 4.560 - 100 D CB 40.120 - 101 E N 131.276 - 101 E HN 9.540 - 101 E C 176.784 - 101 E CA 56.210 - 101 E HA 4.550 - 101 E CB 31.360 - 101 E CG 36.460 - 102 D N 119.986 - 102 D HN 9.100 - 102 D C 177.454 - 102 D CA 56.680 - 102 D HA 4.860 - 102 D CB 39.170 - 103 E N 117.316 - 103 E HN 7.470 - 103 E C 175.094 - 103 E CA 53.670 - 103 E HA 4.520 - 103 E CB 26.150 - 103 E CG 35.690 - 104 F N 126.906 - 104 F HN 8.460 - 104 F C 172.944 - 104 F CA 55.260 - 104 F HA 5.000 - 104 F CB 38.780 - 105 W N 132.106 - 105 W HN 9.270 - 105 W C 176.674 - 105 W CA 56.670 - 105 W HA 4.970 - 105 W CB 30.510 - 106 T N 110.396 - 106 T HN 8.350 - 106 T C 176.074 - 106 T CA 59.830 - 106 T HA 4.660 - 106 T CB 71.810 - 107 T N 110.776 - 107 T HN 8.350 - 107 T C 175.684 - 107 T CA 62.450 - 107 T HA 4.410 - 107 T CB 69.250 - 108 H N 123.246 - 108 H HN 8.110 - 108 H C 174.284 - 108 H CA 55.340 - 108 H HA 5.140 - 108 H CB 30.530 - 109 S N 115.646 - 109 S HN 8.040 - 109 S C 175.564 - 109 S CA 58.380 - 109 S HA 3.720 - 109 S CB 63.540 - 110 G N 114.686 - 110 G HN 9.370 - 110 G C 173.924 - 110 G CA 44.960 - 110 G HA3 4.100 - 110 G HA2 3.890 - 111 G N 109.316 - 111 G HN 7.940 - 111 G C 173.804 - 111 G CA 45.840 - 111 G HA3 4.090 - 111 G HA2 3.970 - 112 T N 124.706 - 112 T HN 9.160 - 112 T C 172.934 - 112 T CA 62.770 - 112 T HA 3.850 - 112 T CB 68.470 - 113 N N 126.246 - 113 N HN 8.290 - 113 N C 176.814 - 113 N CA 55.670 - 113 N HA 4.980 - 113 N CB 41.410 - 114 L N 133.016 - 114 L HN 8.750 - 114 L C 176.534 - 114 L CA 59.060 - 114 L HA 4.590 - 114 L CB 41.140 - 114 L CG 27.500 - 115 F N 121.016 - 115 F HN 9.340 - 115 F C 175.824 - 115 F CA 61.390 - 115 F HA 4.060 - 115 F CB 37.880 - 116 L N 119.256 - 116 L HN 9.260 - 116 L C 179.074 - 116 L CA 57.830 - 116 L HA 3.300 - 116 L CB 43.720 - 116 L CG 27.150 - 117 T N 114.386 - 117 T HN 7.870 - 117 T C 176.674 - 117 T CA 66.620 - 117 T HA 5.010 - 117 T CB 68.310 - 118 A N 125.016 - 118 A HN 9.400 - 118 A C 178.404 - 118 A CA 55.870 - 118 A HA 3.960 - 118 A CB 16.880 - 119 V N 118.746 - 119 V HN 8.440 - 119 V C 178.694 - 119 V CA 68.460 - 119 V HA 3.140 - 119 V CB 30.920 - 120 H N 117.436 - 120 H HN 7.260 - 120 H C 176.014 - 120 H CA 59.150 - 120 H HA 3.860 - 120 H CB 28.420 - 121 E N 114.086 - 121 E HN 8.600 - 121 E C 178.054 - 121 E CA 57.490 - 121 E HA 3.970 - 121 E CB 26.660 - 121 E CG 31.290 - 122 I N 119.226 - 122 I HN 9.030 - 122 I C 177.544 - 122 I CA 63.770 - 122 I HA 3.560 - 122 I CB 37.090 - 123 G N 108.426 - 123 G HN 7.460 - 123 G C 176.954 - 123 G CA 48.000 - 123 G HA3 3.620 - 123 G HA2 2.350 - 124 H N 120.036 - 124 H HN 6.940 - 124 H C 180.284 - 124 H CA 58.280 - 124 H HA 4.700 - 124 H CB 27.420 - 125 S N 123.946 - 125 S HN 8.950 - 125 S C 176.044 - 125 S CA 63.020 - 126 L N 114.856 - 126 L HN 7.720 - 126 L C 178.094 - 126 L CA 54.950 - 126 L HA 4.600 - 126 L CB 42.000 - 126 L CG 25.510 - 127 G N 107.586 - 127 G HN 8.190 - 127 G C 174.184 - 127 G CA 44.190 - 127 G HA3 4.630 - 127 G HA2 3.490 - 128 L N 121.726 - 128 L HN 8.190 - 128 L C 177.504 - 128 L CA 55.240 - 128 L HA 4.170 - 128 L CB 42.880 - 128 L CG 26.040 - 129 G N 111.206 - 129 G HN 8.130 - 129 G C 173.324 - 129 G CA 43.320 - 129 G HA3 4.280 - 129 G HA2 3.600 - 130 H N 116.116 - 130 H HN 8.330 - 130 H C 175.254 - 130 H CA 55.210 - 130 H HA 5.510 - 130 H CB 31.230 - 131 S N 114.926 - 131 S HN 7.550 - 131 S C 175.424 - 131 S CA 55.220 - 131 S HA 4.730 - 131 S CB 65.450 - 132 S N 119.436 - 132 S HN 8.730 - 132 S C 173.994 - 132 S CA 58.220 - 132 S HA 4.800 - 132 S CB 64.000 - 133 D N 127.266 - 133 D HN 8.910 - 133 D C 174.994 - 133 D CA 51.360 - 133 D HA 4.910 - 133 D CB 42.190 - 136 A N 124.916 - 136 A HN 8.340 - 136 A C 179.534 - 136 A CA 52.000 - 136 A HA 4.640 - 136 A CB 19.600 - 137 V N 132.006 - 137 V HN 11.480 - 137 V C 176.794 - 137 V CA 64.160 - 137 V HA 4.570 - 137 V CB 31.210 - 138 M N 115.076 - 138 M HN 7.620 - 138 M C 176.494 - 138 M CA 52.580 - 138 M HA 4.630 - 138 M CB 26.350 - 138 M CG 30.430 - 139 F N 127.086 - 139 F HN 7.750 - 139 F C 175.654 - 139 F CA 57.840 - 139 F HA 5.260 - 139 F CB 40.960 - 140 P C 175.944 - 140 P CA 64.980 - 140 P HA 3.560 - 140 P CB 32.080 - 140 P CG 27.560 - 146 D N 119.076 - 146 D HN 7.860 - 146 D C 179.404 - 146 D CA 55.020 - 146 D HA 4.290 - 146 D CB 41.830 - 147 I N 124.406 - 147 I HN 7.750 - 147 I C 177.604 - 147 I CA 64.370 - 147 I HA 3.990 - 147 I CB 37.770 - 148 N N 119.456 - 148 N HN 8.630 - 148 N C 176.644 - 148 N CA 55.570 - 148 N HA 4.610 - 148 N CB 38.340 - 149 T N 108.876 - 149 T HN 7.510 - 149 T C 174.034 - 149 T CA 60.610 - 149 T HA 4.490 - 149 T CB 69.200 - 150 F N 123.626 - 150 F HN 7.200 - 150 F C 174.714 - 150 F CA 59.870 - 150 F HA 4.250 - 150 F CB 39.860 - 151 R N 126.736 - 151 R HN 7.240 - 151 R C 174.684 - 151 R CA 54.240 - 151 R HA 3.960 - 151 R CB 33.190 - 151 R CG 26.090 - 152 L N 121.586 - 152 L HN 8.150 - 152 L C 177.334 - 152 L CA 54.970 - 152 L HA 3.950 - 152 L CB 42.880 - 152 L CG 26.100 - 155 D N 118.196 - 155 D HN 8.360 - 155 D C 178.894 - 155 D CA 58.080 - 155 D HA 4.480 - 155 D CB 43.050 - 156 D N 120.096 - 156 D HN 7.530 - 156 D C 177.954 - 156 D CA 57.830 - 156 D HA 4.720 - 156 D CB 44.010 - 157 I N 119.176 - 157 I HN 7.890 - 157 I C 177.654 - 157 I CA 65.660 - 157 I HA 3.700 - 157 I CB 38.380 - 158 R N 119.766 - 158 R HN 8.520 - 158 R C 180.544 - 158 R CA 59.330 - 158 R HA 4.160 - 158 R CB 30.060 - 158 R CG 26.980 - 159 G N 107.616 - 159 G HN 8.450 - 159 G C 176.954 - 159 G CA 47.350 - 159 G HA3 3.780 - 160 I N 123.736 - 160 I HN 8.560 - 160 I C 178.044 - 160 I CA 61.120 - 160 I HA 4.520 - 160 I CB 38.550 - 161 Q N 124.246 - 161 Q HN 8.690 - 161 Q C 179.414 - 161 Q CA 58.670 - 161 Q HA 4.470 - 161 Q CB 27.050 - 161 Q CG 34.940 - 162 S N 116.036 - 162 S HN 7.990 - 162 S C 175.144 - 162 S CA 61.300 - 162 S HA 4.300 - 162 S CB 62.880 - 163 L N 119.496 - 163 L HN 6.960 - 163 L C 177.754 - 163 L CA 56.440 - 163 L HA 4.190 - 163 L CB 43.650 - 163 L CG 26.490 - 164 Y N 114.996 - 164 Y HN 7.740 - 164 Y C 174.674 - 164 Y CA 59.000 - 164 Y HA 4.720 - 164 Y CB 40.470 - 165 G N 116.216 - 165 G HN 8.150 - 165 G C 178.444 - 165 G CA 46.080 - 165 G HA3 3.880 - -S2 -1 0.350492911881 M -2 0.360237480311 F -3 0.370728052106 R -4 0.399444013285 E -5 0.375857215538 M -6 0.425856993586 P -7 0.495083100984 G -10 0.834737848246 V -11 0.816352300488 W -12 0.815888788574 R -13 0.823949957031 K -14 0.832184725066 H -15 0.849330711335 Y -16 0.873106161481 I -17 0.910412655302 T -18 0.921051279853 Y -19 0.901950889753 R -20 0.883449224095 I -21 0.870423992086 N -22 0.856111051076 N -23 0.813783905533 Y -24 0.79577828725 T -25 0.807423739693 P -26 0.84420469924 D -27 0.864749406487 M -28 0.868896644259 N -29 0.887585162885 R -30 0.901775756944 E -31 0.91696424776 D -32 0.91324613999 V -33 0.906554300813 D -34 0.878516374033 Y -35 0.869285225848 A -36 0.866096007412 I -37 0.881173915496 R -38 0.892460602925 K -39 0.898121496677 A -40 0.90636621448 F -41 0.897433831344 Q -42 0.89112076431 V -43 0.872989753568 W -44 0.868405943711 S -45 0.867235816473 N -46 0.878050443511 V -47 0.864120803525 T -48 0.845510533834 P -49 0.835048470905 L -50 0.850345440574 K -51 0.870663522871 F -52 0.874395491082 S -53 0.851472827012 K -54 0.824154052475 I -55 0.784503746504 N -56 0.761063359102 T -57 0.745664848558 G -58 0.77312084165 M -59 0.813879999951 A -60 0.858606831646 D -61 0.873288176943 I -62 0.88256538102 L -63 0.884210642525 V -64 0.885704329826 V -65 0.8857388188 F -66 0.883078232489 A -67 0.871307398133 R -68 0.8462941947 G -69 0.834294921826 A -70 0.835107352038 H -75 0.776148147646 A -76 0.780176991856 F -77 0.802166965636 D -78 0.837944735219 G -79 0.855768626528 K -80 0.865211994419 G -81 0.840718498347 G -82 0.840777785019 I -83 0.831006767198 L -84 0.85844813374 A -85 0.851800183991 H -86 0.834138501168 A -87 0.81147528185 F -88 0.816101320981 G -89 0.83780629391 P -90 0.822004636439 G -91 0.790037011759 S -92 0.785586972997 G -93 0.820662544762 I -94 0.863365120466 G -95 0.882916216845 G -96 0.89548659953 D -97 0.907982173397 A -98 0.912802116885 H -99 0.88856685908 F -100 0.873238340039 D -101 0.857434240304 E -102 0.868184031102 D -103 0.866285773908 E -104 0.868657483214 F -105 0.843641263813 W -106 0.814385513962 T -107 0.775077740055 T -108 0.742496736583 H -109 0.712905395296 S -110 0.725651148598 G -111 0.764784304343 G -112 0.83613469393 T -113 0.868740936148 N -114 0.891102590131 L -115 0.897521360604 F -116 0.908976309575 L -117 0.916300017123 T -118 0.92056864877 A -119 0.924443190723 V -120 0.91749952683 H -121 0.911477279713 E -122 0.910366247151 I -123 0.918621690162 G -124 0.912995792037 H -125 0.885964591759 S -126 0.817824564059 L -127 0.770242346491 G -128 0.738371545427 L -129 0.7665622446 G -130 0.78085420459 H -131 0.796101397084 S -132 0.767023962978 S -133 0.767511753071 D -136 0.833612948142 A -137 0.879150844448 V -138 0.891809051506 M -139 0.892151858058 F -140 0.884641876707 P -146 0.895561139348 D -147 0.858608587178 I -148 0.826131556126 N -149 0.812769868778 T -150 0.811160858789 F -151 0.819582343563 R -152 0.818082929612 L -155 0.904228066087 D -156 0.906278110278 D -157 0.896879252996 I -158 0.877564965346 R -159 0.856110292355 G -160 0.837262129451 I -161 0.825855012248 Q -162 0.812589110399 S -163 0.813999836158 L -164 0.822747012394 Y -165 0.836467751133 G - -pH -6.00 diff --git a/train_model/shifts/6399.tab b/train_model/shifts/6399.tab deleted file mode 100644 index 044fb6c..0000000 --- a/train_model/shifts/6399.tab +++ /dev/null @@ -1,1028 +0,0 @@ -REMARK SHIFT outlier: 177 Y H, SPARTA prediction error -2.56207 ppm - -DATA SEQUENCE GAMGSMSLVE AISLWNEGVL AADKKDWKGA LDAFSAVQDP HSRICFNIGC -DATA SEQUENCE MYTILKNMTE AEKAFTRSIN RDKHLAVAYF QRGMLYYQTE KYDLAIKDLK -DATA SEQUENCE EALIQLRGNQ LIDYKILGLQ FKLFACEVLY NIAFMYAKKE EWKKAEEQLA -DATA SEQUENCE LATSMKSEPR HSKIDKAMEC VWKQKLYEPV VIPVGKLFRP NERQVAQLAK -DATA SEQUENCE KDYLGKAT - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 8 L C 178.918 - 8 L HN 8.484 - 8 L CA 58.025 - 8 L CB 41.512 - 8 L N 123.710 - 9 V C 178.179 - 9 V HN 7.948 - 9 V CA 66.101 - 9 V CB 31.693 - 9 V N 116.736 - 10 E C 178.528 - 10 E HN 7.969 - 10 E CA 59.588 - 10 E CB 29.884 - 10 E N 121.969 - 11 A C 180.146 - 11 A HN 8.064 - 11 A CA 55.957 - 11 A CB 18.810 - 11 A N 121.548 - 12 I C 178.039 - 12 I HN 8.536 - 12 I CA 65.063 - 12 I CB 37.046 - 12 I N 117.242 - 13 S C 177.530 - 13 S HN 8.323 - 13 S CA 62.572 - 13 S CB 63.444 - 13 S N 116.097 - 14 L C 178.926 - 14 L HN 8.021 - 14 L CA 58.414 - 14 L CB 42.185 - 14 L N 123.074 - 15 W C 178.709 - 15 W HN 8.540 - 15 W CA 59.253 - 15 W CB 30.762 - 15 W N 120.641 - 16 N C 176.316 - 16 N HN 8.941 - 16 N CA 57.223 - 16 N CB 39.704 - 16 N N 116.688 - 17 E C 180.296 - 17 E HN 8.711 - 17 E CA 59.800 - 17 E CB 29.174 - 17 E N 118.140 - 18 G C 175.361 - 18 G HN 8.749 - 18 G CA 48.641 - 18 G N 106.480 - 19 V C 177.439 - 19 V HN 8.267 - 19 V CA 66.636 - 19 V CB 30.983 - 19 V N 118.315 - 20 L C 180.663 - 20 L HN 8.227 - 20 L CA 58.204 - 20 L CB 40.806 - 20 L N 121.160 - 21 A C 180.349 - 21 A HN 7.847 - 21 A CA 55.232 - 21 A CB 16.251 - 21 A N 121.737 - 22 A C 181.634 - 22 A HN 8.251 - 22 A CA 55.533 - 22 A CB 18.151 - 22 A N 122.764 - 23 D C 177.792 - 23 D HN 8.616 - 23 D CA 57.551 - 23 D CB 40.091 - 23 D N 121.347 - 24 K C 175.680 - 24 K HN 7.092 - 24 K CA 55.842 - 24 K CB 31.920 - 24 K N 117.212 - 25 K C 173.847 - 25 K HN 7.807 - 25 K CA 56.469 - 25 K CB 27.969 - 25 K N 114.716 - 26 D C 175.945 - 26 D HN 7.623 - 26 D CA 51.124 - 26 D CB 38.574 - 26 D N 118.299 - 27 W C 178.735 - 27 W HN 6.832 - 27 W CA 57.888 - 27 W CB 30.637 - 27 W N 121.961 - 28 K C 178.053 - 28 K HN 8.530 - 28 K CA 59.072 - 28 K CB 32.036 - 28 K N 116.764 - 29 G C 177.122 - 29 G HN 7.993 - 29 G CA 47.339 - 29 G N 108.779 - 30 A C 177.754 - 30 A HN 8.231 - 30 A CA 55.379 - 30 A CB 19.597 - 30 A N 125.468 - 31 L C 179.628 - 31 L HN 8.249 - 31 L CA 58.664 - 31 L CB 41.532 - 31 L N 117.769 - 32 D C 178.619 - 32 D HN 8.723 - 32 D CA 57.765 - 32 D CB 39.988 - 32 D N 121.273 - 33 A C 179.361 - 33 A HN 7.310 - 33 A CA 55.462 - 33 A CB 17.009 - 33 A N 122.754 - 34 F C 179.742 - 34 F HN 8.271 - 34 F CA 58.378 - 34 F CB 40.000 - 34 F N 112.158 - 35 S C 172.935 - 35 S HN 8.770 - 35 S CA 61.662 - 35 S CB 63.668 - 35 S N 112.214 - 36 A C 177.809 - 36 A HN 7.301 - 36 A CA 52.534 - 36 A CB 19.215 - 36 A N 122.069 - 37 V C 176.473 - 37 V HN 7.066 - 37 V CA 64.058 - 37 V CB 31.968 - 37 V N 119.119 - 39 D CA 53.702 - 39 D HN 8.839 - 39 D CB 40.350 - 39 D N 119.887 - 40 P C 176.489 - 40 P CA 62.810 - 40 P CB 32.017 - 41 H C 177.243 - 41 H HN 6.810 - 41 H CA 53.993 - 41 H CB 31.174 - 41 H N 116.146 - 42 S C 177.595 - 42 S HN 9.292 - 42 S CA 63.557 - 42 S N 115.702 - 43 R C 177.766 - 43 R HN 8.409 - 43 R CA 59.922 - 43 R CB 29.540 - 43 R N 121.714 - 44 I C 178.093 - 44 I HN 6.892 - 44 I CA 64.611 - 44 I CB 35.954 - 44 I N 118.856 - 45 C C 175.740 - 45 C HN 7.843 - 45 C CA 64.912 - 45 C CB 26.379 - 45 C N 117.135 - 46 F C 176.678 - 46 F HN 8.000 - 46 F CA 61.649 - 46 F CB 38.760 - 46 F N 119.413 - 47 N C 177.600 - 47 N HN 7.779 - 47 N CA 56.056 - 47 N CB 36.555 - 47 N N 120.993 - 48 I C 177.511 - 48 I HN 8.156 - 48 I CA 67.094 - 48 I CB 37.936 - 48 I N 121.097 - 49 G C 177.027 - 49 G HN 7.911 - 49 G CA 48.455 - 49 G N 107.181 - 50 C CA 64.441 - 50 C HN 7.989 - 50 C CB 27.460 - 50 C N 121.844 - 51 M C 178.136 - 51 M CB 35.773 - 52 Y C 177.785 - 52 Y HN 8.519 - 52 Y CA 62.707 - 52 Y CB 37.562 - 52 Y N 116.815 - 53 T C 177.849 - 53 T HN 7.728 - 53 T CA 67.848 - 53 T CB 68.639 - 53 T N 114.238 - 55 L C 175.553 - 55 L HN 7.501 - 55 L CA 55.592 - 55 L CB 41.080 - 55 L N 118.650 - 56 K C 175.043 - 56 K HN 7.729 - 56 K CA 57.740 - 56 K CB 28.453 - 56 K N 114.240 - 57 N C 175.258 - 57 N HN 8.461 - 57 N CA 51.236 - 57 N CB 37.387 - 57 N N 118.902 - 58 M C 179.891 - 58 M HN 8.184 - 58 M CA 57.544 - 58 M CB 30.935 - 58 M N 118.892 - 59 T C 177.152 - 59 T HN 8.291 - 59 T CA 66.188 - 59 T CB 68.497 - 59 T N 116.499 - 60 E C 179.742 - 60 E HN 7.184 - 60 E CA 58.117 - 60 E CB 25.148 - 60 E N 119.456 - 61 A C 177.519 - 61 A HN 7.931 - 61 A CA 56.246 - 61 A CB 18.922 - 61 A N 122.371 - 62 E C 179.055 - 62 E HN 7.757 - 62 E CA 60.771 - 62 E CB 28.976 - 62 E N 118.074 - 63 K C 178.889 - 63 K HN 7.584 - 63 K CA 60.024 - 63 K CB 32.419 - 63 K N 119.114 - 64 A C 180.019 - 64 A HN 7.785 - 64 A CA 55.632 - 64 A CB 17.382 - 64 A N 122.303 - 65 F C 178.349 - 65 F HN 8.239 - 65 F CA 61.255 - 65 F CB 38.421 - 65 F N 115.403 - 66 T C 175.234 - 66 T HN 8.502 - 66 T CA 67.547 - 66 T CB 68.343 - 66 T N 118.174 - 67 R C 178.408 - 67 R HN 8.116 - 67 R CA 60.440 - 67 R CB 30.243 - 67 R N 122.284 - 68 S CA 63.281 - 68 S HN 7.870 - 68 S CB 64.276 - 68 S N 112.925 - 69 I C 177.118 - 69 I HN 7.706 - 69 I CA 64.310 - 69 I CB 39.094 - 69 I N 120.622 - 70 N C 178.357 - 70 N HN 8.310 - 70 N CA 55.864 - 70 N CB 38.491 - 70 N N 115.212 - 71 R C 176.574 - 71 R HN 7.741 - 71 R CA 57.232 - 71 R CB 30.103 - 71 R N 117.305 - 72 D C 174.111 - 72 D HN 7.706 - 72 D CA 54.650 - 72 D CB 40.668 - 72 D N 120.657 - 73 K C 178.072 - 73 K HN 8.299 - 73 K CA 57.899 - 73 K CB 32.096 - 73 K N 122.095 - 74 H C 175.014 - 74 H HN 8.213 - 74 H CA 54.020 - 74 H CB 28.947 - 74 H N 115.051 - 75 L C 176.375 - 75 L HN 7.680 - 75 L CA 54.660 - 75 L CB 38.813 - 75 L N 122.978 - 76 A C 179.647 - 76 A HN 8.303 - 76 A CA 56.988 - 76 A CB 18.761 - 76 A N 133.380 - 77 V C 175.517 - 77 V HN 7.696 - 77 V CA 63.251 - 77 V CB 32.043 - 77 V N 112.682 - 78 A C 178.627 - 78 A HN 7.875 - 78 A CA 56.315 - 78 A CB 18.434 - 78 A N 125.591 - 79 Y CA 62.423 - 79 Y HN 6.942 - 79 Y CB 37.771 - 79 Y N 115.229 - 80 F C 175.319 - 80 F HN 7.849 - 80 F CA 61.891 - 80 F CB 40.218 - 80 F N 117.610 - 81 Q C 178.971 - 81 Q HN 8.272 - 81 Q CA 57.381 - 81 Q CB 29.076 - 81 Q N 117.689 - 82 R C 177.475 - 82 R HN 8.052 - 82 R CA 60.570 - 82 R CB 29.492 - 82 R N 121.174 - 83 G C 175.583 - 83 G HN 8.611 - 83 G CA 48.826 - 83 G N 107.629 - 84 M C 180.086 - 84 M HN 7.953 - 84 M CA 55.753 - 84 M CB 27.410 - 84 M N 117.312 - 85 L C 179.921 - 85 L HN 7.888 - 85 L CA 58.324 - 85 L CB 40.210 - 85 L N 127.679 - 86 Y C 179.598 - 86 Y HN 8.426 - 86 Y CA 59.983 - 86 Y CB 35.737 - 86 Y N 121.575 - 87 Y C 178.016 - 87 Y HN 8.331 - 87 Y CA 61.001 - 87 Y CB 37.138 - 87 Y N 121.419 - 88 Q C 177.154 - 88 Q HN 7.838 - 88 Q CA 59.119 - 88 Q CB 28.695 - 88 Q N 121.622 - 89 T C 172.842 - 89 T HN 7.629 - 89 T CA 60.982 - 89 T CB 68.967 - 89 T N 107.082 - 90 E C 174.861 - 90 E HN 7.627 - 90 E CA 57.753 - 90 E CB 25.967 - 90 E N 113.808 - 91 K C 177.292 - 91 K HN 8.219 - 91 K CA 53.815 - 91 K CB 30.183 - 91 K N 121.508 - 92 Y C 177.383 - 92 Y HN 6.713 - 92 Y CA 61.226 - 92 Y CB 37.626 - 92 Y N 118.322 - 93 D C 179.727 - 93 D HN 8.373 - 93 D CA 58.170 - 93 D CB 39.746 - 93 D N 116.926 - 94 L C 179.449 - 94 L HN 7.352 - 94 L CA 57.734 - 94 L CB 39.304 - 94 L N 121.749 - 95 A C 179.321 - 95 A HN 8.030 - 95 A CA 56.323 - 95 A CB 18.979 - 95 A N 122.259 - 96 I C 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V -185 0.729769364005 G -187 0.825146318074 L -188 0.849978720316 F -189 0.809027423083 R -190 0.799845187507 P -191 0.796902128524 N -192 0.851397832507 E -193 0.87496317853 R -194 0.890772033402 Q -195 0.886793942395 V -196 0.885252815221 A - -pH -6.50 diff --git a/train_model/shifts/6404.tab b/train_model/shifts/6404.tab deleted file mode 100644 index f4b594f..0000000 --- a/train_model/shifts/6404.tab +++ /dev/null @@ -1,648 +0,0 @@ -REMARK 5 T HN 8.000 49.883 28.411 -REMARK 5 T N 117.611 49.883 28.411 -REMARK 5 T CA 66.200 49.883 28.411 -REMARK 5 T CB 68.500 49.883 28.411 -REMARK 6 E HN 8.180 46.170 28.411 -REMARK 6 E N 121.511 46.170 28.411 -REMARK 6 E CA 60.100 46.170 28.411 -REMARK 6 E CB 29.300 46.170 28.411 -REMARK 58 K HN 8.190 46.180 28.411 -REMARK 58 K N 114.011 46.180 28.411 -REMARK 58 K CA 59.000 46.180 28.411 -REMARK 58 K CB 32.000 46.180 28.411 - -DATA SEQUENCE MDHDTEVIVK DFNSILEELT FNSRPIITTL TKLAEENISC AQYFVDAIES -DATA SEQUENCE RIEKCMPKQK LYAFYALDSI CKNVGSPYTI YFSRNLFNLY KRTYLLVDNT -DATA SEQUENCE TRTKLINMFK LWLNPNDTGL PLFEGSALEK IEQFLIKASA LH - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 7 V HN 7.660 - 7 V N 118.211 - 7 V CA 66.640 - 7 V CB 32.400 - 8 I HN 7.390 - 8 I N 121.411 - 8 I CA 64.370 - 8 I CB 38.880 - 9 V HN 8.410 - 9 V N 120.811 - 9 V CA 67.640 - 9 V CB 32.300 - 10 K HN 8.370 - 10 K N 122.011 - 10 K CA 60.190 - 10 K CB 32.310 - 11 D HN 8.450 - 11 D N 122.311 - 11 D CA 57.750 - 11 D CB 40.110 - 12 F HN 8.500 - 12 F N 121.811 - 12 F CA 62.050 - 12 F CB 41.010 - 13 N HN 8.630 - 13 N N 116.011 - 13 N CA 56.950 - 13 N CB 39.410 - 14 S HN 8.450 - 14 S N 116.511 - 14 S CA 61.950 - 14 S CB 63.510 - 15 I HN 7.810 - 15 I N 123.611 - 15 I CA 64.370 - 15 I CB 38.380 - 16 L HN 7.830 - 16 L N 120.311 - 16 L CA 57.720 - 16 L CB 42.460 - 17 E HN 7.500 - 17 E N 114.811 - 17 E CA 57.990 - 17 E CB 29.770 - 18 E HN 7.500 - 18 E N 115.511 - 18 E CA 55.890 - 18 E CB 29.670 - 19 L HN 7.800 - 19 L N 123.811 - 19 L CA 53.520 - 19 L CB 40.560 - 20 T HN 8.670 - 20 T N 115.511 - 20 T CA 61.230 - 20 T CB 69.910 - 21 F HN 7.670 - 21 F N 117.811 - 21 F CA 53.850 - 21 F CB 38.510 - 22 N HN 8.400 - 22 N N 117.011 - 22 N CA 51.850 - 22 N CB 36.010 - 23 S HN 6.810 - 23 S N 119.311 - 23 S CA 55.450 - 23 S CB 61.510 - 24 R HN 8.970 - 24 R N 129.011 - 24 R CA 59.790 - 24 R CB 26.310 - 25 P CA 66.790 - 26 I HN 7.540 - 26 I N 118.811 - 26 I CA 65.570 - 26 I CB 37.380 - 27 I HN 8.180 - 27 I N 120.511 - 27 I CA 66.770 - 27 I CB 37.880 - 28 T HN 9.040 - 28 T N 120.611 - 28 T CA 67.430 - 28 T CB 69.010 - 29 T HN 8.180 - 29 T N 122.511 - 29 T CA 67.430 - 29 T CB 68.910 - 30 L HN 8.590 - 30 L N 120.811 - 30 L CA 58.120 - 30 L CB 42.260 - 31 T HN 7.880 - 31 T N 115.311 - 31 T CA 67.330 - 31 T CB 69.110 - 32 K HN 8.120 - 32 K N 123.311 - 32 K CA 59.090 - 32 K CB 32.310 - 33 L HN 8.420 - 33 L N 119.111 - 33 L CA 58.420 - 33 L CB 43.160 - 34 A HN 8.100 - 34 A N 120.311 - 34 A CA 54.380 - 34 A CB 18.000 - 35 E HN 8.130 - 35 E N 119.511 - 35 E CA 58.890 - 35 E CB 30.870 - 36 E HN 8.430 - 36 E N 116.511 - 36 E CA 58.090 - 36 E CB 31.270 - 37 N HN 7.710 - 37 N N 117.311 - 37 N CA 51.750 - 37 N CB 39.810 - 38 I HN 7.720 - 38 I N 121.811 - 38 I CA 64.670 - 38 I CB 38.680 - 39 S HN 8.810 - 39 S N 118.311 - 39 S CA 61.050 - 39 S CB 62.110 - 40 C HN 7.970 - 40 C N 119.011 - 40 C CA 58.850 - 40 C CB 27.510 - 41 A HN 7.580 - 41 A N 121.511 - 41 A CA 56.280 - 41 A CB 19.200 - 42 Q HN 8.700 - 42 Q N 114.511 - 42 Q CA 58.690 - 42 Q CB 28.170 - 43 Y HN 6.860 - 43 Y N 117.011 - 43 Y CA 59.550 - 43 Y CB 37.810 - 44 F HN 7.540 - 44 F N 120.811 - 44 F CA 56.450 - 44 F CB 36.610 - 45 V HN 8.290 - 45 V N 121.711 - 45 V CB 38.800 - 46 D HN 8.090 - 46 D N 119.811 - 46 D CA 57.450 - 47 A HN 8.090 - 47 A N 122.511 - 47 A CA 55.380 - 47 A CB 19.000 - 48 I HN 8.520 - 48 I N 120.611 - 48 I CA 65.770 - 48 I CB 37.980 - 49 E HN 9.090 - 49 E N 119.611 - 49 E CA 61.190 - 49 E CB 29.070 - 50 S HN 8.440 - 50 S N 114.011 - 50 S CA 61.450 - 50 S CB 63.010 - 51 R HN 7.840 - 51 R N 120.511 - 51 R CA 58.690 - 51 R CB 29.510 - 52 I HN 8.260 - 52 I N 118.911 - 52 I CA 66.770 - 52 I CB 38.580 - 53 E HN 8.020 - 53 E N 118.811 - 53 E CA 59.690 - 53 E CB 30.470 - 54 K HN 8.230 - 54 K N 116.011 - 54 K CA 58.190 - 54 K CB 34.910 - 55 C HN 8.480 - 55 C N 117.211 - 55 C CA 58.350 - 55 C CB 28.210 - 56 M HN 8.610 - 56 M N 120.011 - 56 M CA 54.390 - 56 M CB 31.470 - 59 Q HN 8.010 - 59 Q N 114.811 - 59 Q CA 55.890 - 59 Q CB 29.770 - 60 K HN 7.510 - 60 K N 123.011 - 60 K CA 61.090 - 60 K CB 34.610 - 61 L HN 8.500 - 61 L N 117.011 - 61 L CA 57.420 - 61 L CB 41.960 - 62 Y HN 5.970 - 62 Y N 114.511 - 62 Y CA 58.450 - 62 Y CB 36.310 - 63 A HN 7.070 - 63 A N 120.011 - 63 A CA 55.180 - 63 A CB 18.200 - 64 F HN 7.810 - 64 F N 119.311 - 64 F CA 63.350 - 64 F CB 38.510 - 65 Y HN 8.550 - 65 Y N 118.811 - 65 Y CA 58.250 - 65 Y CB 36.010 - 66 A HN 7.850 - 66 A N 124.511 - 66 A CA 55.980 - 66 A CB 17.500 - 67 L HN 7.750 - 67 L N 121.511 - 67 L CA 60.420 - 67 L CB 43.560 - 68 D HN 9.120 - 68 D N 121.011 - 68 D CA 58.850 - 68 D CB 44.510 - 69 S HN 8.090 - 69 S N 110.811 - 69 S CA 60.950 - 69 S CB 63.110 - 70 I HN 8.490 - 70 I N 120.311 - 70 I CA 66.470 - 70 I CB 38.580 - 71 C HN 8.360 - 71 C N 117.811 - 71 C CA 66.050 - 71 C CB 27.410 - 72 K HN 8.530 - 72 K N 119.011 - 72 K CA 59.390 - 72 K CB 33.810 - 73 N HN 8.220 - 73 N N 112.811 - 73 N CA 55.450 - 73 N CB 39.710 - 74 V HN 8.110 - 74 V N 119.811 - 74 V CA 64.540 - 74 V CB 32.700 - 75 G HN 7.450 - 75 G N 105.811 - 75 G CA 44.900 - 76 S HN 8.790 - 76 S N 123.011 - 76 S CA 57.550 - 76 S CB 63.110 - 78 Y HN 8.280 - 78 Y N 127.311 - 78 Y CA 64.150 - 78 Y CB 33.210 - 79 T HN 7.520 - 79 T N 107.311 - 79 T CA 64.330 - 79 T CB 67.210 - 80 I HN 6.740 - 80 I N 121.811 - 80 I CA 64.170 - 80 I CB 38.280 - 81 Y HN 8.430 - 81 Y N 120.011 - 81 Y CA 58.450 - 81 Y CB 37.810 - 82 F HN 9.490 - 82 F N 117.011 - 82 F CA 61.650 - 82 F CB 38.910 - 83 S HN 7.700 - 83 S N 112.511 - 83 S CA 63.350 - 84 R HN 7.030 - 84 R N 120.511 - 84 R CA 60.190 - 84 R CB 29.710 - 85 N HN 8.850 - 85 N N 114.811 - 85 N CA 52.450 - 85 N CB 38.810 - 86 L HN 6.800 - 86 L N 121.511 - 86 L CA 58.820 - 86 L CB 43.460 - 87 F HN 8.830 - 87 F N 115.811 - 87 F CA 61.050 - 87 F CB 37.610 - 88 N HN 8.150 - 88 N N 117.711 - 88 N CA 56.250 - 88 N CB 38.010 - 89 L HN 8.350 - 89 L N 118.811 - 89 L CA 57.820 - 89 L CB 42.960 - 90 Y HN 9.250 - 90 Y N 124.611 - 90 Y CA 62.750 - 90 Y CB 39.710 - 91 K HN 8.690 - 91 K N 119.811 - 91 K CA 59.790 - 91 K CB 31.710 - 92 R HN 7.670 - 92 R N 115.611 - 92 R CA 59.390 - 92 R CB 30.810 - 93 T HN 7.420 - 93 T N 113.311 - 93 T CA 67.930 - 94 Y HN 8.770 - 94 Y N 121.511 - 94 Y CA 62.250 - 94 Y CB 38.810 - 95 L HN 7.880 - 95 L N 114.311 - 95 L CA 57.320 - 95 L CB 42.460 - 96 L HN 7.470 - 96 L N 118.011 - 96 L CA 55.620 - 96 L CB 45.260 - 97 V HN 7.100 - 97 V N 111.311 - 97 V CA 60.540 - 97 V CB 34.000 - 98 D HN 7.840 - 98 D N 116.311 - 98 D CA 52.450 - 98 D CB 41.610 - 99 N HN 7.780 - 99 N N 124.111 - 99 N CA 53.250 - 99 N CB 38.110 - 100 T HN 8.800 - 100 T N 114.511 - 100 T CA 66.430 - 100 T CB 69.710 - 101 T HN 8.250 - 101 T N 121.811 - 101 T CA 67.230 - 101 T CB 68.710 - 102 R HN 8.670 - 102 R N 123.811 - 102 R CA 61.290 - 102 R CB 29.710 - 103 T HN 7.780 - 103 T N 114.511 - 103 T CA 67.230 - 103 T CB 68.710 - 104 K HN 7.290 - 104 K N 120.811 - 104 K CA 59.690 - 104 K CB 32.610 - 105 L HN 8.420 - 105 L N 121.811 - 105 L CA 57.920 - 105 L CB 41.560 - 106 I HN 8.840 - 106 I N 128.311 - 106 I CA 66.670 - 106 I CB 38.580 - 107 N HN 8.120 - 107 N N 119.511 - 107 N CA 56.150 - 107 N CB 37.610 - 108 M HN 7.710 - 108 M N 119.311 - 108 M CA 58.690 - 108 M CB 33.770 - 109 F HN 7.200 - 109 F N 119.611 - 109 F CA 59.550 - 109 F CB 38.210 - 110 K HN 8.150 - 110 K N 118.011 - 110 K CA 59.890 - 110 K CB 32.210 - 111 L HN 7.030 - 111 L N 118.311 - 111 L CA 56.620 - 111 L CB 41.860 - 112 W HN 7.730 - 112 W N 120.511 - 112 W CA 56.950 - 112 W CB 29.310 - 113 L HN 7.230 - 113 L N 115.911 - 113 L CA 56.520 - 113 L CB 42.960 - 114 N HN 7.240 - 114 N N 112.711 - 114 N CA 51.150 - 114 N CB 38.510 - 118 T HN 8.040 - 118 T N 108.811 - 118 T CA 62.630 - 118 T CB 70.810 - 119 G HN 8.310 - 119 G N 110.011 - 119 G CA 43.900 - 120 L HN 7.640 - 120 L N 122.311 - 120 L CA 51.220 - 120 L CB 42.760 - 121 P CA 62.490 - 121 P CB 33.510 - 122 L HN 8.550 - 122 L N 119.111 - 122 L CA 56.720 - 122 L CB 44.460 - 123 F HN 6.130 - 123 F N 108.111 - 123 F CA 55.050 - 123 F CB 42.510 - 124 E HN 8.230 - 124 E N 120.011 - 124 E CA 55.590 - 124 E CB 31.070 - 125 G HN 8.750 - 125 G N 111.311 - 125 G CA 46.400 - 127 A HN 7.780 - 127 A N 125.011 - 127 A CA 55.980 - 127 A CB 19.500 - 128 L HN 7.950 - 128 L N 114.511 - 128 L CA 57.820 - 128 L CB 40.960 - 129 E HN 8.500 - 129 E N 121.311 - 129 E CA 57.890 - 129 E CB 29.570 - 130 K HN 7.630 - 130 K N 118.911 - 130 K CA 59.590 - 130 K CB 31.310 - 131 I HN 7.960 - 131 I N 120.811 - 131 I CA 66.970 - 131 I CB 38.180 - 132 E HN 8.460 - 132 E N 121.411 - 132 E CA 60.490 - 132 E CB 30.370 - 133 Q HN 8.090 - 133 Q N 115.311 - 133 Q CA 58.890 - 133 Q CB 28.570 - 134 F HN 7.850 - 134 F N 121.911 - 134 F CA 60.650 - 134 F CB 39.110 - 135 L HN 8.440 - 135 L N 120.611 - 135 L CA 57.220 - 135 L CB 42.560 - 136 I HN 8.280 - 136 I N 121.311 - 136 I CA 65.170 - 136 I CB 38.680 - 137 K HN 7.750 - 137 K N 122.011 - 137 K CA 58.690 - 137 K CB 32.310 - 138 A HN 7.780 - 138 A N 121.011 - 138 A CA 52.480 - 138 A CB 17.800 - 139 S HN 7.880 - 139 S N 113.311 - 139 S CA 59.150 - 139 S CB 62.010 - 140 A HN 7.850 - 140 A N 121.311 - 140 A CA 52.380 - 140 A CB 20.600 - -S2 -7 0.916134570645 V -8 0.916935436556 I -9 0.92431870941 V -10 0.924668903448 K -11 0.92669688461 D -12 0.916370833708 F -13 0.905380309275 N -14 0.888999249712 S -15 0.879911290289 I -16 0.863453847618 L -17 0.850540364663 E -18 0.814504118353 E -19 0.825799151886 L -20 0.839652174605 T -21 0.894763893736 F -22 0.914477098314 N -23 0.937294672055 S -24 0.943605852686 R -25 0.941784732405 P -26 0.940044077244 I -27 0.941295201386 I -28 0.941954792411 T -29 0.939014142758 T -30 0.924649314072 L -31 0.916833923397 T -32 0.89538264712 K -33 0.885708982798 L -34 0.869589898868 A -35 0.868130616639 E -36 0.864554799747 E -37 0.869105695607 N -38 0.860928729746 I -39 0.861594867528 S -40 0.860983582734 C -41 0.881695117872 A -42 0.889618373032 Q -43 0.903552719654 Y -44 0.914213635142 F -45 0.927873706392 V -46 0.929767681046 D -47 0.924457297159 A -48 0.922804796646 I -49 0.919661993099 E -50 0.914001729781 S -51 0.910779411783 R -52 0.911483895324 I -53 0.88827999819 E -54 0.812214197146 K -55 0.696003918036 C -56 0.650893502115 M -59 0.780532471067 Q -60 0.877336516141 K -61 0.895771452484 L -62 0.911109751089 Y -63 0.909656286839 A -64 0.910994588633 F -65 0.902170390153 Y -66 0.914968695943 A -67 0.927397284448 L -68 0.942232098628 D -69 0.939042826911 S -70 0.938619602166 I -71 0.935214454484 C -72 0.907916820961 K -73 0.869277618001 N -74 0.826157879698 V -75 0.832010837762 G -76 0.867028967719 S -78 0.941522975506 Y -79 0.916929236647 T -80 0.897188751291 I -81 0.88831271213 Y -82 0.910331114843 F -83 0.917859032541 S -84 0.913991647195 R -85 0.8996872228 N -86 0.902946716311 L -87 0.903614368661 F -88 0.910069683808 N -89 0.908834189261 L -90 0.915608334911 Y -91 0.920710635523 K -92 0.925507705639 R -93 0.926584942822 T -94 0.908223432894 Y -95 0.891439908494 L -96 0.876606175466 L -97 0.874552846695 V -98 0.87281368826 D -99 0.883657012005 N -100 0.905904327812 T -101 0.930050863405 T -102 0.937645871878 R -103 0.93124105206 T -104 0.922474267118 K -105 0.915966781823 L -106 0.917292214344 I -107 0.909614775124 N -108 0.903868482422 M -109 0.891096904251 F -110 0.874336655929 K -111 0.845411738292 L -112 0.803384000373 W -113 0.774855908673 L -114 0.727764609688 N -118 0.677548814293 T -119 0.725288601035 G -120 0.783934682669 L -121 0.834284497947 P -122 0.873751617391 L -123 0.89562461984 F -124 0.857781016203 E -125 0.846648072439 G -127 0.87476804259 A -128 0.881233284102 L -129 0.886714311434 E -130 0.904332686207 K -131 0.919926503457 I -132 0.919200061921 E -133 0.896567815546 Q -134 0.876098746158 F -135 0.863447078085 L -136 0.863426371215 I -137 0.845554214439 K -138 0.807941743908 A -139 0.772271257521 S -140 0.753833102293 A - -pH -7.40 diff --git a/train_model/shifts/6406.tab b/train_model/shifts/6406.tab deleted file mode 100644 index c440cd4..0000000 --- a/train_model/shifts/6406.tab +++ /dev/null @@ -1,818 +0,0 @@ -REMARK 1 M HA 3.990 91.803 43.041 -REMARK 1 M CA 55.300 91.803 43.041 -REMARK 1 M CB 34.200 91.803 43.041 -REMARK 1 M CG 31.300 91.803 43.041 -REMARK 41 G HN 8.716 73.740 43.041 -REMARK 41 G HA2 3.730 73.740 43.041 -REMARK 41 G HA3 4.231 73.740 43.041 -REMARK 41 G C 173.780 73.740 43.041 -REMARK 41 G CA 45.700 73.740 43.041 -REMARK 41 G N 113.457 73.740 43.041 -REMARK 58 E HN 8.803 70.963 43.041 -REMARK 58 E HA 5.010 70.963 43.041 -REMARK 58 E C 175.420 70.963 43.041 -REMARK 58 E CA 54.750 70.963 43.041 -REMARK 58 E CB 33.550 70.963 43.041 -REMARK 58 E CG 36.429 70.963 43.041 -REMARK 58 E N 127.715 70.963 43.041 -REMARK 59 D HN 9.171 70.227 43.041 -REMARK 59 D HA 4.710 70.227 43.041 -REMARK 59 D C 175.730 70.227 43.041 -REMARK 59 D CA 54.040 70.227 43.041 -REMARK 59 D CB 42.450 70.227 43.041 -REMARK 59 D N 125.670 70.227 43.041 -REMARK 60 G HN 8.870 75.387 43.041 -REMARK 60 G HA2 3.616 75.387 43.041 -REMARK 60 G HA3 4.093 75.387 43.041 -REMARK 60 G C 175.990 75.387 43.041 -REMARK 60 G CA 47.090 75.387 43.041 -REMARK 60 G N 115.822 75.387 43.041 -REMARK 68 K HN 8.373 78.853 43.041 -REMARK 68 K HA 3.849 78.853 43.041 -REMARK 68 K C 178.890 78.853 43.041 -REMARK 68 K CA 59.360 78.853 43.041 -REMARK 68 K CB 33.330 78.853 43.041 -REMARK 68 K CG 25.165 78.853 43.041 -REMARK 68 K N 126.345 78.853 43.041 -REMARK 69 R HN 8.191 82.567 43.041 -REMARK 69 R HA 4.011 82.567 43.041 -REMARK 69 R C 178.220 82.567 43.041 -REMARK 69 R CA 59.190 82.567 43.041 -REMARK 69 R CB 30.070 82.567 43.041 -REMARK 69 R CG 27.564 82.567 43.041 -REMARK 69 R N 118.775 82.567 43.041 -REMARK 70 E HN 7.141 73.440 43.041 -REMARK 70 E HA 4.191 73.440 43.041 -REMARK 70 E C 174.170 73.440 43.041 -REMARK 70 E CA 55.490 73.440 43.041 -REMARK 70 E CB 30.700 73.440 43.041 -REMARK 70 E CG 36.991 73.440 43.041 -REMARK 70 E N 115.139 73.440 43.041 -REMARK 98 D HN 8.003 82.463 43.041 -REMARK 98 D HA 4.590 82.463 43.041 -REMARK 98 D CA 53.981 82.463 43.041 -REMARK 98 D CB 40.897 82.463 43.041 -REMARK 98 D N 120.376 82.463 43.041 -REMARK 99 N HA 4.603 79.337 43.041 -REMARK 99 N C 175.920 79.337 43.041 -REMARK 99 N CA 54.130 79.337 43.041 -REMARK 99 N CB 38.250 79.337 43.041 -REMARK 99 N CG 177.170 79.337 43.041 -REMARK 114 P HA 4.560 72.723 43.041 -REMARK 114 P CA 64.600 72.723 43.041 -REMARK 114 P CB 32.300 72.723 43.041 -REMARK 114 P CG 29.180 72.723 43.041 - -DATA SEQUENCE MQQVRQSPQS LTVWEGETAI LNcSYENSAF DYFPWYQQFP GEGPALLISI -DATA SEQUENCE LSVSNKKEDG RFTIFFNKRE KKLSLHIADS QPGDSATYFc AASASFGDNS -DATA SEQUENCE KLIWGLGTSL VVNP -DATA SEQUENCE KLIWGLGTSL VVNP - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 Q HA 4.517 - 2 Q C 175.940 - 2 Q CA 55.800 - 2 Q CB 29.650 - 2 Q CG 33.960 - 3 Q HN 8.827 - 3 Q HA 4.243 - 3 Q C 175.660 - 3 Q CA 58.230 - 3 Q CB 31.200 - 3 Q CG 35.069 - 3 Q N 122.000 - 4 V HN 7.745 - 4 V HA 4.691 - 4 V C 175.090 - 4 V CA 62.420 - 4 V CB 34.820 - 4 V N 119.087 - 5 R HN 9.293 - 5 R HA 4.806 - 5 R C 175.180 - 5 R CA 55.350 - 5 R CB 33.040 - 5 R CG 27.617 - 5 R N 126.852 - 6 Q HN 9.083 - 6 Q HA 5.274 - 6 Q C 175.290 - 6 Q CA 55.770 - 6 Q CB 34.210 - 6 Q CG 39.331 - 6 Q N 124.348 - 7 S HN 8.295 - 7 S HA 4.540 - 7 S C 171.841 - 7 S CA 56.120 - 7 S CB 65.040 - 7 S N 116.264 - 8 P HA 5.100 - 8 P CA 62.700 - 8 P CB 34.800 - 8 P CG 26.100 - 9 Q HA 4.410 - 9 Q C 176.940 - 9 Q CA 59.550 - 9 Q CB 29.130 - 9 Q CG 34.845 - 10 S HN 7.808 - 10 S HA 5.295 - 10 S C 171.740 - 10 S CA 56.620 - 10 S CB 65.280 - 10 S N 112.509 - 11 L HN 8.909 - 11 L HA 4.732 - 11 L C 173.940 - 11 L CA 54.740 - 11 L CB 46.080 - 11 L CG 26.150 - 11 L N 126.492 - 12 T HN 8.407 - 12 T HA 5.516 - 12 T C 174.010 - 12 T CA 60.800 - 12 T CB 70.550 - 12 T N 123.129 - 13 V HN 8.657 - 13 V HA 4.645 - 13 V C 173.800 - 13 V CA 58.690 - 13 V CB 35.390 - 13 V N 119.827 - 14 W HN 8.555 - 14 W HA 5.132 - 14 W C 176.040 - 14 W CA 56.220 - 14 W CB 31.280 - 14 W N 122.303 - 15 E HN 8.579 - 15 E HA 3.772 - 15 E C 177.080 - 15 E CA 57.620 - 15 E CB 30.150 - 15 E CG 35.632 - 15 E N 121.629 - 16 G HN 9.739 - 16 G HA2 4.508 - 16 G HA3 3.813 - 16 G C 175.720 - 16 G CA 44.760 - 16 G N 117.021 - 17 E HN 8.431 - 17 E HA 4.433 - 17 E C 177.110 - 17 E CA 56.760 - 17 E CB 31.110 - 17 E CG 38.417 - 17 E N 121.878 - 18 T HN 8.869 - 18 T HA 5.235 - 18 T C 173.950 - 18 T CA 61.760 - 18 T CB 69.530 - 18 T N 120.283 - 19 A HN 8.724 - 19 A HA 4.411 - 19 A C 175.090 - 19 A CA 50.610 - 19 A CB 21.290 - 19 A N 132.977 - 20 I HN 7.507 - 20 I HA 4.322 - 20 I C 173.490 - 20 I CA 61.660 - 20 I CB 39.100 - 20 I N 122.178 - 21 L HN 8.941 - 21 L HA 4.638 - 21 L C 175.840 - 21 L CA 54.930 - 21 L CB 42.510 - 21 L CG 29.614 - 21 L N 129.438 - 22 N HN 8.634 - 22 N HA 5.643 - 22 N C 175.850 - 22 N CA 53.850 - 22 N CB 42.240 - 22 N CG 176.538 - 22 N N 119.043 - 23 c HN 9.344 - 23 c HA 5.414 - 23 c C 171.530 - 23 c CA 54.710 - 23 c CB 43.600 - 23 c N 124.332 - 24 S HN 9.376 - 24 S HA 5.451 - 24 S C 171.780 - 24 S CA 57.690 - 24 S CB 66.420 - 24 S N 123.303 - 25 Y HN 7.970 - 25 Y HA 5.809 - 25 Y C 174.120 - 25 Y CA 55.540 - 25 Y CB 41.810 - 25 Y N 117.891 - 26 E HN 8.457 - 26 E HA 4.467 - 26 E C 176.860 - 26 E CA 56.590 - 26 E CB 32.440 - 26 E CG 35.996 - 26 E N 116.267 - 27 N HN 7.028 - 27 N HA 4.537 - 27 N C 175.740 - 27 N CA 53.010 - 27 N CB 37.800 - 27 N N 118.000 - 28 S HN 8.927 - 28 S HA 4.337 - 28 S C 174.660 - 28 S CA 61.000 - 28 S CB 63.520 - 28 S N 122.043 - 29 A HN 8.303 - 29 A HA 4.350 - 29 A C 178.450 - 29 A CA 52.520 - 29 A CB 19.150 - 29 A N 122.912 - 30 F HN 7.380 - 30 F HA 4.244 - 30 F C 174.970 - 30 F CA 55.800 - 30 F CB 37.860 - 30 F N 117.281 - 31 D HN 8.426 - 31 D HA 4.960 - 31 D C 173.330 - 31 D CA 53.980 - 31 D CB 44.810 - 31 D N 121.040 - 32 Y HN 7.399 - 32 Y HA 5.040 - 32 Y C 172.480 - 32 Y CA 55.970 - 32 Y CB 40.320 - 32 Y N 122.022 - 33 F HN 7.973 - 33 F HA 5.024 - 33 F C 173.089 - 33 F CA 54.560 - 33 F CB 40.320 - 33 F N 123.449 - 34 P HA 4.396 - 34 P C 174.460 - 34 P CA 61.290 - 34 P CB 32.550 - 34 P CG 27.220 - 35 W HN 8.688 - 35 W HA 5.558 - 35 W C 176.290 - 35 W CA 55.400 - 35 W CB 30.130 - 35 W N 117.363 - 36 Y HN 9.412 - 36 Y HA 5.157 - 36 Y C 174.620 - 36 Y CA 56.410 - 36 Y CB 43.484 - 36 Y N 119.843 - 37 Q HN 9.357 - 37 Q HA 4.349 - 37 Q C 174.160 - 37 Q CA 54.120 - 37 Q CB 34.160 - 37 Q CG 34.300 - 37 Q N 123.677 - 38 Q HN 9.296 - 38 Q HA 4.826 - 38 Q C 174.740 - 38 Q CA 54.570 - 38 Q CB 32.590 - 38 Q N 129.110 - 39 F HN 9.005 - 39 F HA 4.826 - 39 F C 174.530 - 39 F CA 57.250 - 39 F CB 37.776 - 39 F N 132.714 - 40 P HA 4.368 - 40 P C 178.120 - 40 P CA 64.440 - 40 P CB 31.740 - 40 P CG 28.100 - 42 E HN 8.077 - 42 E HA 4.818 - 42 E C 176.410 - 42 E CA 54.330 - 42 E CB 33.430 - 42 E CG 35.957 - 42 E N 120.509 - 43 G HN 8.509 - 43 G HA2 3.742 - 43 G HA3 4.448 - 43 G CA 44.047 - 43 G N 107.030 - 44 P HA 4.508 - 44 P C 175.910 - 44 P CA 63.080 - 44 P CB 32.020 - 44 P CG 26.973 - 45 A HN 8.895 - 45 A HA 4.952 - 45 A C 176.660 - 45 A CA 50.850 - 45 A CB 21.970 - 45 A N 127.332 - 46 L HN 8.813 - 46 L HA 3.156 - 46 L C 175.630 - 46 L CA 57.100 - 46 L CB 41.570 - 46 L CG 27.159 - 46 L N 127.546 - 47 L HN 9.125 - 47 L HA 4.400 - 47 L C 175.000 - 47 L CA 55.920 - 47 L CB 45.900 - 47 L CG 26.330 - 47 L N 131.486 - 48 I HN 7.425 - 48 I HA 4.463 - 48 I C 170.856 - 48 I CA 59.959 - 48 I CB 39.266 - 48 I N 115.611 - 49 S HN 8.303 - 49 S HA 5.312 - 49 S C 170.810 - 49 S CA 57.210 - 49 S CB 67.730 - 49 S N 119.976 - 50 I HN 7.568 - 50 I HA 4.630 - 50 I C 171.500 - 50 I CA 60.200 - 50 I CB 43.730 - 50 I N 118.707 - 51 L HN 7.669 - 51 L HA 5.535 - 51 L C 179.050 - 51 L CA 53.360 - 51 L CB 44.930 - 51 L CG 27.572 - 51 L N 125.105 - 52 S HN 8.526 - 52 S HA 3.753 - 52 S C 174.370 - 52 S CA 60.420 - 52 S CB 64.180 - 52 S N 113.879 - 53 V HN 6.766 - 53 V HA 4.293 - 53 V C 175.824 - 53 V CA 62.257 - 53 V CB 31.476 - 53 V N 114.361 - 54 S HN 8.303 - 54 S HA 4.868 - 54 S C 171.890 - 54 S CA 57.500 - 54 S CB 65.200 - 54 S N 119.976 - 55 N HN 8.457 - 55 N HA 5.297 - 55 N C 175.760 - 55 N CA 53.660 - 55 N CB 39.840 - 55 N CG 177.289 - 55 N N 117.096 - 56 K HN 7.804 - 56 K HA 5.210 - 56 K C 174.650 - 56 K CA 55.530 - 56 K CB 35.580 - 56 K CG 24.474 - 56 K N 121.579 - 57 K HN 8.558 - 57 K HA 4.599 - 57 K C 173.090 - 57 K CA 55.420 - 57 K CB 35.610 - 57 K CG 24.625 - 57 K N 126.403 - 61 R HN 8.790 - 61 R HA 4.050 - 61 R C 174.550 - 61 R CA 57.610 - 61 R CB 29.350 - 61 R N 127.402 - 62 F HN 7.964 - 62 F HA 5.138 - 62 F C 174.530 - 62 F CA 56.890 - 62 F CB 40.940 - 62 F N 120.659 - 63 T HN 8.685 - 63 T HA 5.162 - 63 T C 173.590 - 63 T CA 61.290 - 63 T CB 71.960 - 63 T N 118.383 - 64 I HN 8.914 - 64 I HA 5.124 - 64 I C 174.790 - 64 I CA 59.280 - 64 I CB 41.180 - 64 I N 124.254 - 65 F HN 8.868 - 65 F HA 4.940 - 65 F C 174.930 - 65 F CA 57.350 - 65 F CB 41.310 - 65 F N 125.094 - 66 F HN 8.689 - 66 F HA 4.906 - 66 F C 173.490 - 66 F CA 57.130 - 66 F CB 43.820 - 66 F N 125.809 - 67 N HN 8.506 - 67 N HA 4.724 - 67 N C 173.620 - 67 N CA 51.170 - 67 N CB 39.010 - 67 N N 128.958 - 71 K HN 7.689 - 71 K HA 3.367 - 71 K C 174.010 - 71 K CA 57.920 - 71 K CB 28.030 - 71 K CG 24.999 - 71 K N 119.562 - 72 K HN 7.518 - 72 K HA 5.127 - 72 K C 173.810 - 72 K CA 54.930 - 72 K CB 37.580 - 72 K CG 24.852 - 72 K N 114.770 - 73 L HN 9.438 - 73 L HA 5.448 - 73 L C 175.570 - 73 L CA 55.010 - 73 L CB 45.880 - 73 L CG 26.390 - 73 L N 120.376 - 74 S HN 9.071 - 74 S HA 5.755 - 74 S C 171.780 - 74 S CA 57.150 - 74 S CB 66.720 - 74 S N 115.336 - 75 L HN 9.053 - 75 L HA 4.825 - 75 L C 174.490 - 75 L CA 53.070 - 75 L CB 42.530 - 75 L CG 27.030 - 75 L N 127.183 - 76 H HN 9.801 - 76 H HA 5.454 - 76 H C 174.960 - 76 H CA 53.990 - 76 H CB 32.470 - 76 H N 127.549 - 77 I HN 9.104 - 77 I HA 4.079 - 77 I C 174.780 - 77 I CA 60.620 - 77 I CB 38.800 - 77 I N 125.422 - 78 A HN 8.648 - 78 A HA 4.381 - 78 A C 176.620 - 78 A CA 51.340 - 78 A CB 20.040 - 78 A N 127.804 - 79 D HN 8.547 - 79 D HA 3.989 - 79 D C 176.050 - 79 D CA 54.020 - 79 D CB 39.930 - 79 D CG 170.720 - 79 D N 118.085 - 80 S HN 7.412 - 80 S HA 3.809 - 80 S C 174.280 - 80 S CA 61.850 - 80 S CB 64.340 - 80 S N 111.874 - 81 Q HN 9.373 - 81 Q HA 4.875 - 81 Q C 175.069 - 81 Q CA 52.350 - 81 Q CB 30.800 - 81 Q CG 32.700 - 81 Q N 121.953 - 82 P HA 4.463 - 82 P C 179.270 - 82 P CA 66.340 - 82 P CB 31.990 - 82 P CG 28.549 - 83 G HN 8.603 - 83 G HA2 3.865 - 83 G HA3 4.224 - 83 G C 174.410 - 83 G CA 46.370 - 83 G N 104.988 - 84 D HN 8.695 - 84 D HA 4.894 - 84 D C 177.890 - 84 D CA 54.680 - 84 D CB 41.340 - 84 D CG 179.729 - 84 D N 118.914 - 85 S HN 8.073 - 85 S HA 4.484 - 85 S C 172.840 - 85 S CA 61.400 - 85 S CB 63.400 - 85 S N 118.936 - 86 A HN 8.578 - 86 A HA 4.409 - 86 A C 175.710 - 86 A CA 51.860 - 86 A CB 19.910 - 86 A N 128.016 - 87 T HN 7.958 - 87 T HA 4.997 - 87 T C 172.880 - 87 T CA 62.790 - 87 T CB 69.080 - 87 T N 115.562 - 88 Y HN 8.972 - 88 Y HA 5.369 - 88 Y C 176.290 - 88 Y CA 56.590 - 88 Y CB 41.880 - 88 Y N 125.870 - 89 F HN 9.909 - 89 F HA 5.064 - 89 F C 173.060 - 89 F CA 57.590 - 89 F CB 43.250 - 89 F N 123.527 - 90 c HN 7.513 - 90 c HA 3.208 - 90 c C 170.200 - 90 c CA 52.810 - 90 c CB 44.020 - 90 c N 121.668 - 91 A HN 7.644 - 91 A HA 4.913 - 91 A C 173.240 - 91 A CA 49.850 - 91 A CB 22.190 - 91 A N 129.724 - 92 A HN 7.889 - 92 A HA 4.733 - 92 A C 176.240 - 92 A CA 50.280 - 92 A CB 24.600 - 92 A N 116.027 - 93 S HN 7.966 - 93 S HA 4.369 - 93 S C 174.150 - 93 S CA 56.620 - 93 S CB 66.440 - 93 S N 110.205 - 94 A HN 8.940 - 94 A HA 4.847 - 94 A C 177.060 - 94 A CA 52.850 - 94 A CB 19.590 - 94 A N 126.995 - 95 S HN 8.686 - 95 S HA 4.444 - 95 S C 173.620 - 95 S CA 58.240 - 95 S CB 64.290 - 95 S N 115.174 - 96 F HN 8.515 - 96 F HA 4.148 - 96 F C 175.830 - 96 F CA 57.720 - 96 F CB 39.470 - 96 F N 122.878 - 97 G HN 7.543 - 97 G HA2 3.358 - 97 G HA3 3.824 - 97 G C 173.600 - 97 G CA 45.220 - 97 G N 112.512 - 100 S HN 8.262 - 100 S HA 4.395 - 100 S C 174.780 - 100 S CA 59.680 - 100 S CB 63.630 - 100 S N 117.046 - 101 K HN 7.805 - 101 K HA 4.408 - 101 K C 176.060 - 101 K CA 55.620 - 101 K CB 33.030 - 101 K CG 24.847 - 101 K N 122.965 - 102 L HN 7.773 - 102 L HA 4.169 - 102 L C 176.150 - 102 L CA 55.280 - 102 L CB 43.800 - 102 L CG 26.937 - 102 L N 123.601 - 103 I HN 8.993 - 103 I HA 4.410 - 103 I C 175.260 - 103 I CA 59.860 - 103 I CB 37.590 - 103 I N 126.318 - 104 W HN 8.716 - 104 W HA 4.499 - 104 W C 178.680 - 104 W CA 57.940 - 104 W CB 30.520 - 104 W N 126.747 - 105 G HN 9.156 - 105 G HA2 4.213 - 105 G HA3 4.409 - 105 G C 173.770 - 105 G CA 44.600 - 105 G N 109.959 - 106 L HN 8.550 - 106 L HA 4.576 - 106 L C 178.650 - 106 L CA 55.850 - 106 L CB 42.310 - 106 L CG 27.393 - 106 L N 116.007 - 107 G HN 7.520 - 107 G HA2 3.549 - 107 G HA3 3.549 - 107 G C 172.660 - 107 G CA 44.940 - 107 G N 107.661 - 108 T HN 8.179 - 108 T HA 4.777 - 108 T C 174.560 - 108 T CA 61.990 - 108 T CB 73.320 - 108 T N 118.338 - 109 S HN 8.434 - 109 S HA 4.795 - 109 S C 171.660 - 109 S CA 58.000 - 109 S CB 63.510 - 109 S N 123.624 - 110 L HN 9.110 - 110 L HA 5.428 - 110 L C 175.870 - 110 L CA 53.590 - 110 L CB 45.930 - 110 L CG 28.167 - 110 L N 130.427 - 111 V HN 8.914 - 111 V HA 4.102 - 111 V C 173.240 - 111 V CA 62.260 - 111 V CB 34.440 - 111 V N 130.084 - 112 V HN 8.062 - 112 V HA 4.508 - 112 V C 175.865 - 112 V CA 59.726 - 112 V CB 32.326 - 112 V N 127.187 - 113 N HN 8.829 - 113 N HA 5.070 - 113 N C 173.044 - 113 N CA 50.350 - 113 N CB 39.500 - 113 N N 127.226 - -S2 -2 0.644887057772 Q -3 0.688317989139 Q -4 0.76868881273 V -5 0.803114456711 R -6 0.801615419606 Q -7 0.779808322667 S -8 0.807455300407 P -9 0.838311895377 Q -10 0.887882570754 S -11 0.898447447433 L -12 0.902246616875 T -13 0.887036412703 V -14 0.861340540991 W -15 0.828433460685 E -16 0.813462965235 G -17 0.809192470399 E -18 0.827069495521 T -19 0.830622926377 A -20 0.826284115886 I -21 0.841002830026 L -22 0.872568959289 N -23 0.920973327947 C -24 0.922386746103 S -25 0.898060845596 Y -26 0.830702725373 E -27 0.766782503079 N -28 0.742964873353 S -29 0.752587222697 A -30 0.801244633908 F -31 0.823077301577 D -32 0.845652182569 Y -33 0.842031076497 F -34 0.859084894376 P -35 0.876352045567 W -36 0.891720385306 Y -37 0.883580612264 Q -38 0.859225931137 Q -39 0.819375039517 F -40 0.78025204524 P -42 0.737430299726 E -43 0.745307592153 G -44 0.777105372666 P -45 0.837988177068 A -46 0.885293225999 L -47 0.898620429545 L -48 0.909320515341 I -49 0.914940101879 S -50 0.915295814323 I -51 0.895512084942 L -52 0.85973229772 S -53 0.824361650156 V -54 0.819415293796 S -55 0.833610540801 N -56 0.863393358965 K -57 0.871583899999 K -61 0.849220018892 R -62 0.858747112563 F -63 0.867753585684 T -64 0.869995892988 I -65 0.847028258718 F -66 0.838883888037 F -67 0.838801262034 N -71 0.918246388529 K -72 0.923269681774 K -73 0.921106498455 L -74 0.919516889879 S -75 0.90290257568 L -76 0.871237776884 H -77 0.820563781641 I -78 0.805906503771 A -79 0.816178503252 D -80 0.848098152512 S -81 0.837420010939 Q -82 0.8145167796 P -83 0.792886001348 G -84 0.792095591235 D -85 0.80253031175 S -86 0.822795065095 A -87 0.850858962802 T -88 0.886252047815 Y -89 0.915747507504 F -90 0.936947374661 C -91 0.92343466931 A -92 0.884299929291 A -93 0.790578304862 S -94 0.713105479542 A -95 0.658061401311 S -96 0.652675783649 F -97 0.653311972523 G -100 0.556535482165 S -101 0.603114132827 K -102 0.658164359796 L -103 0.748073208831 I -104 0.760118828793 W -105 0.780524647968 G -106 0.785237892746 L -107 0.806841605261 G -108 0.829870328987 T -109 0.85826398138 S -110 0.877945797344 L -111 0.855219374055 V -112 0.819317791347 V -113 0.792206479963 N - -pH -7.00 diff --git a/train_model/shifts/6410.tab b/train_model/shifts/6410.tab deleted file mode 100644 index e29d08f..0000000 --- a/train_model/shifts/6410.tab +++ /dev/null @@ -1,850 +0,0 @@ -REMARK 3 S CA 57.528 72.677 37.678 -REMARK 3 S HA 4.546 72.677 37.678 -REMARK 3 S CB 64.922 72.677 37.678 -REMARK 3 S C 174.670 72.677 37.678 -REMARK 4 K N 123.370 71.663 37.678 -REMARK 4 K HN 8.893 71.663 37.678 -REMARK 4 K CA 59.020 71.663 37.678 -REMARK 4 K HA 4.064 71.663 37.678 -REMARK 4 K CB 32.370 71.663 37.678 -REMARK 4 K CG 24.872 71.663 37.678 -REMARK 4 K C 177.873 71.663 37.678 -REMARK 5 Q N 118.310 70.490 37.678 -REMARK 5 Q HN 8.452 70.490 37.678 -REMARK 5 Q CA 58.980 70.490 37.678 -REMARK 5 Q HA 4.148 70.490 37.678 -REMARK 5 Q CB 28.240 70.490 37.678 -REMARK 5 Q CG 34.215 70.490 37.678 -REMARK 5 Q C 178.801 70.490 37.678 -REMARK 6 E N 120.960 67.807 37.678 -REMARK 6 E HN 8.045 67.807 37.678 -REMARK 6 E CA 58.850 67.807 37.678 -REMARK 6 E HA 4.090 67.807 37.678 -REMARK 6 E CB 30.070 67.807 37.678 -REMARK 6 E CG 36.943 67.807 37.678 -REMARK 6 E C 179.289 67.807 37.678 -REMARK 7 L N 122.600 62.810 37.678 -REMARK 7 L HN 8.264 62.810 37.678 -REMARK 7 L CA 57.570 62.810 37.678 -REMARK 7 L HA 4.144 62.810 37.678 -REMARK 7 L CB 41.350 62.810 37.678 -REMARK 7 L CG 26.850 62.810 37.678 -REMARK 7 L C 178.878 62.810 37.678 -REMARK 107 A N 120.130 60.290 37.678 -REMARK 107 A HN 7.543 60.290 37.678 -REMARK 107 A CA 53.280 60.290 37.678 -REMARK 107 A HA 4.338 60.290 37.678 -REMARK 107 A CB 19.090 60.290 37.678 -REMARK 107 A C 177.677 60.290 37.678 -REMARK 108 A N 118.830 63.023 37.678 -REMARK 108 A HN 7.928 63.023 37.678 -REMARK 108 A CA 53.490 63.023 37.678 -REMARK 108 A HA 4.221 63.023 37.678 -REMARK 108 A CB 17.590 63.023 37.678 -REMARK 108 A C 178.150 63.023 37.678 -REMARK 109 A N 119.390 64.480 37.678 -REMARK 109 A HN 8.090 64.480 37.678 -REMARK 109 A CA 53.320 64.480 37.678 -REMARK 109 A HA 4.392 64.480 37.678 -REMARK 109 A CB 20.150 64.480 37.678 -REMARK 109 A C 178.203 64.480 37.678 - -DATA SEQUENCE MASKQELDAA LKKAKELASS APVVVFSKTY CGYCNRVKQL LTQVGASYKV -DATA SEQUENCE VELDELSDGS QLQSALAHWT GRGTVPNVFI GGKQIGGCDT VVEKHQRNEL -DATA SEQUENCE LPLLQDAAAT AKNPAQL -DATA SEQUENCE LPLLQDAAAT AKNPAQL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 8 D N 120.570 - 8 D HN 8.510 - 8 D CA 57.430 - 8 D HA 4.334 - 8 D CB 40.340 - 8 D C 179.114 - 9 A N 122.730 - 9 A HN 7.991 - 9 A CA 55.070 - 9 A HA 4.098 - 9 A CB 18.090 - 9 A C 180.506 - 10 A N 122.660 - 10 A HN 8.011 - 10 A CA 54.900 - 10 A HA 4.194 - 10 A CB 18.540 - 10 A C 178.815 - 11 L N 119.840 - 11 L HN 8.335 - 11 L CA 58.240 - 11 L HA 3.883 - 11 L CB 41.540 - 11 L CG 27.024 - 11 L C 177.917 - 12 K N 118.450 - 12 K HN 7.567 - 12 K CA 59.810 - 12 K HA 3.718 - 12 K CB 32.560 - 12 K CG 25.130 - 12 K C 178.969 - 13 K N 119.510 - 13 K HN 7.711 - 13 K CA 59.280 - 13 K HA 4.092 - 13 K CB 32.600 - 13 K CG 24.955 - 13 K C 178.124 - 14 A N 122.060 - 14 A HN 8.844 - 14 A CA 56.240 - 14 A HA 3.925 - 14 A CB 17.160 - 14 A C 178.992 - 15 K N 115.880 - 15 K HN 7.868 - 15 K CA 59.930 - 15 K HA 3.659 - 15 K CB 32.370 - 15 K CG 24.380 - 15 K C 179.956 - 16 E N 120.550 - 16 E HN 7.856 - 16 E CA 59.330 - 16 E HA 3.894 - 16 E CB 29.310 - 16 E CG 36.310 - 16 E C 180.496 - 17 L N 120.000 - 17 L HN 8.903 - 17 L CA 58.120 - 17 L HA 3.945 - 17 L CB 43.180 - 17 L CG 27.032 - 17 L C 181.358 - 18 A N 121.770 - 18 A HN 8.664 - 18 A CA 55.510 - 18 A HA 3.617 - 18 A CB 17.710 - 18 A C 176.067 - 19 S N 107.450 - 19 S HN 7.070 - 19 S CA 57.880 - 19 S HA 4.658 - 19 S CB 64.200 - 19 S C 175.147 - 20 S N 115.590 - 20 S HN 7.688 - 20 S CA 60.660 - 20 S HA 4.184 - 20 S CB 63.810 - 20 S C 172.513 - 21 A N 123.310 - 21 A HN 7.347 - 21 A CA 50.490 - 21 A HA 4.697 - 21 A CB 20.560 - 21 A C 174.635 - 22 P CA 66.042 - 22 P HA 4.300 - 22 P CB 32.340 - 22 P CG 28.040 - 22 P C 175.747 - 23 V N 113.010 - 23 V HN 7.348 - 23 V CA 60.830 - 23 V HA 5.042 - 23 V CB 34.470 - 23 V C 174.732 - 24 V N 127.280 - 24 V HN 9.037 - 24 V CA 61.320 - 24 V HA 4.829 - 24 V CB 35.800 - 24 V C 174.068 - 25 V N 125.860 - 25 V HN 8.975 - 25 V CA 60.623 - 25 V HA 4.517 - 25 V CB 34.310 - 25 V C 175.344 - 26 F N 126.600 - 26 F HN 8.975 - 26 F CA 59.380 - 26 F HA 5.019 - 26 F CB 39.080 - 26 F C 175.536 - 27 S N 121.250 - 27 S HN 9.096 - 27 S CA 56.060 - 27 S HA 5.336 - 27 S CB 66.020 - 27 S C 172.921 - 28 K N 123.220 - 28 K HN 7.973 - 28 K CA 57.363 - 28 K HA 4.943 - 28 K CB 37.640 - 28 K CG 28.590 - 28 K C 180.227 - 29 T N 115.860 - 29 T HN 9.663 - 29 T CA 65.560 - 29 T HA 3.666 - 29 T CB 70.220 - 29 T C 176.068 - 30 Y N 112.886 - 30 Y HN 6.330 - 30 Y CA 54.904 - 30 Y HA 4.669 - 30 Y CB 37.795 - 30 Y C 175.141 - 31 C N 126.770 - 31 C HN 6.870 - 31 C CA 60.230 - 31 C HA 4.372 - 31 C CB 30.780 - 31 C C 177.483 - 32 G N 118.370 - 32 G HN 8.922 - 32 G CA 47.390 - 32 G HA3 3.918 - 32 G HA2 3.918 - 32 G C 177.427 - 33 Y N 128.320 - 33 Y HN 9.574 - 33 Y CA 61.860 - 33 Y HA 4.432 - 33 Y CB 37.920 - 33 Y C 179.220 - 34 C N 127.960 - 34 C HN 9.383 - 34 C CA 64.570 - 34 C HA 3.932 - 34 C CB 28.510 - 34 C C 177.508 - 35 N N 118.300 - 35 N HN 8.271 - 35 N CA 56.590 - 35 N HA 4.381 - 35 N CB 37.580 - 35 N CG 175.365 - 35 N C 177.306 - 36 R N 120.440 - 36 R HN 7.772 - 36 R CA 59.590 - 36 R HA 4.064 - 36 R CB 29.730 - 36 R CG 27.346 - 36 R C 178.955 - 37 V N 119.360 - 37 V HN 7.711 - 37 V CA 66.670 - 37 V HA 3.597 - 37 V CB 31.550 - 37 V C 176.469 - 38 K N 120.650 - 38 K HN 8.161 - 38 K CA 60.430 - 38 K HA 3.433 - 38 K CB 33.160 - 38 K CG 25.995 - 38 K C 178.749 - 39 Q N 117.800 - 39 Q HN 8.179 - 39 Q CA 59.110 - 39 Q HA 3.963 - 39 Q CB 28.230 - 39 Q CG 34.100 - 39 Q C 178.569 - 40 L N 121.960 - 40 L HN 7.845 - 40 L CA 58.500 - 40 L HA 4.038 - 40 L CB 42.030 - 40 L CG 25.400 - 40 L C 178.263 - 41 L N 117.110 - 41 L HN 8.123 - 41 L CA 57.590 - 41 L HA 3.774 - 41 L CB 41.730 - 41 L CG 26.500 - 41 L C 178.809 - 42 T N 116.100 - 42 T HN 8.362 - 42 T CA 67.290 - 42 T HA 4.270 - 42 T CB 69.220 - 42 T C 177.913 - 43 Q N 124.240 - 43 Q HN 8.505 - 43 Q CA 59.510 - 43 Q HA 4.048 - 43 Q CB 28.290 - 43 Q CG 33.953 - 43 Q C 178.633 - 44 V N 110.590 - 44 V HN 7.852 - 44 V CA 61.670 - 44 V HA 4.350 - 44 V CB 31.350 - 44 V C 175.959 - 45 G N 108.750 - 45 G HN 7.797 - 45 G CA 45.800 - 45 G HA3 3.851 - 45 G HA2 4.136 - 45 G C 174.844 - 46 A N 122.070 - 46 A HN 8.075 - 46 A CA 51.520 - 46 A HA 4.558 - 46 A CB 20.650 - 46 A C 177.111 - 47 S N 117.620 - 47 S HN 8.444 - 47 S CA 57.660 - 47 S HA 4.590 - 47 S CB 63.740 - 47 S C 173.767 - 48 Y N 118.610 - 48 Y HN 7.829 - 48 Y CA 55.570 - 48 Y HA 5.199 - 48 Y CB 41.150 - 48 Y C 172.655 - 49 K N 123.230 - 49 K HN 8.666 - 49 K CA 54.380 - 49 K HA 4.500 - 49 K CB 35.610 - 49 K CG 25.380 - 49 K C 174.521 - 50 V N 125.390 - 50 V HN 8.765 - 50 V CA 60.580 - 50 V HA 4.780 - 50 V CB 33.910 - 50 V C 175.352 - 51 V N 129.680 - 51 V HN 8.568 - 51 V CA 61.090 - 51 V HA 4.030 - 51 V CB 32.903 - 51 V C 174.568 - 52 E N 126.360 - 52 E HN 8.571 - 52 E CA 53.300 - 52 E HA 5.138 - 52 E CB 26.880 - 52 E CG 32.993 - 52 E C 178.086 - 53 L N 126.110 - 53 L HN 9.930 - 53 L CA 58.250 - 53 L HA 4.028 - 53 L CB 42.170 - 53 L CG 27.090 - 53 L C 178.410 - 54 D N 111.490 - 54 D HN 9.807 - 54 D CA 54.790 - 54 D HA 4.645 - 54 D CB 38.790 - 54 D C 176.511 - 55 E N 117.580 - 55 E HN 7.545 - 55 E CA 56.400 - 55 E HA 4.487 - 55 E CB 30.520 - 55 E CG 36.814 - 55 E C 176.018 - 56 L N 119.640 - 56 L HN 7.201 - 56 L CA 53.880 - 56 L HA 4.772 - 56 L CB 43.570 - 56 L CG 26.126 - 56 L C 179.369 - 57 S N 122.170 - 57 S HN 9.434 - 57 S CA 61.250 - 57 S HA 4.248 - 57 S CB 62.370 - 57 S C 175.587 - 58 D N 118.750 - 58 D HN 9.035 - 58 D CA 52.080 - 58 D HA 5.063 - 58 D CB 38.310 - 58 D C 177.109 - 59 G N 108.050 - 59 G HN 7.970 - 59 G CA 48.730 - 59 G HA3 4.805 - 59 G HA2 3.696 - 59 G C 176.445 - 60 S N 116.930 - 60 S HN 8.962 - 60 S CA 62.250 - 60 S HA 3.944 - 60 S CB 61.800 - 60 S C 177.621 - 61 Q N 123.770 - 61 Q HN 8.232 - 61 Q CA 59.660 - 61 Q HA 4.124 - 61 Q CB 27.850 - 61 Q CG 34.677 - 61 Q C 179.458 - 62 L N 120.990 - 62 L HN 8.543 - 62 L CA 58.440 - 62 L HA 4.038 - 62 L CB 42.260 - 62 L CG 26.400 - 62 L C 178.681 - 63 Q N 119.640 - 63 Q HN 8.576 - 63 Q CA 60.102 - 63 Q HA 3.900 - 63 Q CB 28.260 - 63 Q CG 34.246 - 63 Q C 178.767 - 64 S N 115.550 - 64 S HN 7.986 - 64 S CA 61.730 - 64 S HA 4.291 - 64 S CB 62.450 - 64 S C 177.177 - 65 A N 125.650 - 65 A HN 8.385 - 65 A CA 55.400 - 65 A HA 4.185 - 65 A CB 18.080 - 65 A C 179.734 - 66 L N 118.520 - 66 L HN 8.750 - 66 L CA 58.850 - 66 L HA 4.125 - 66 L CB 42.250 - 66 L CG 26.811 - 66 L C 180.857 - 67 A N 125.560 - 67 A HN 8.370 - 67 A CA 55.100 - 67 A HA 3.747 - 67 A CB 18.080 - 67 A C 180.168 - 68 H N 118.540 - 68 H HN 8.127 - 68 H CA 59.410 - 68 H HA 4.282 - 68 H CB 30.200 - 68 H C 176.823 - 69 W N 118.150 - 69 W HN 8.729 - 69 W CA 57.810 - 69 W HA 4.826 - 69 W CB 30.910 - 69 W C 177.409 - 70 T N 104.640 - 70 T HN 8.395 - 70 T CA 62.120 - 70 T HA 4.145 - 70 T CB 72.150 - 70 T C 175.823 - 71 G N 111.210 - 71 G HN 7.647 - 71 G CA 45.650 - 71 G HA3 3.813 - 71 G HA2 4.272 - 71 G C 172.904 - 72 R N 121.150 - 72 R HN 7.701 - 72 R CA 55.150 - 72 R HA 4.521 - 72 R CB 31.490 - 72 R CG 27.152 - 72 R C 175.193 - 73 G N 114.240 - 73 G HN 9.049 - 73 G CA 45.190 - 73 G HA3 3.686 - 73 G HA2 4.209 - 73 G C 173.097 - 74 T N 108.330 - 74 T HN 6.880 - 74 T CA 59.430 - 74 T HA 4.474 - 74 T CB 71.200 - 74 T C 174.174 - 75 V N 112.100 - 75 V HN 8.093 - 75 V CA 58.450 - 75 V HA 4.297 - 75 V CB 32.070 - 75 V C 172.679 - 76 P CA 61.386 - 76 P HA 5.411 - 76 P CB 35.420 - 76 P CG 25.030 - 76 P C 176.153 - 77 N N 122.360 - 77 N HN 8.688 - 77 N CA 52.850 - 77 N HA 4.929 - 77 N CB 40.840 - 77 N CG 175.394 - 77 N C 174.598 - 78 V N 126.330 - 78 V HN 9.026 - 78 V CA 63.030 - 78 V HA 4.844 - 78 V CB 33.300 - 78 V C 173.942 - 79 F N 129.260 - 79 F HN 9.765 - 79 F CA 56.570 - 79 F HA 5.228 - 79 F CB 42.730 - 79 F C 174.717 - 80 I N 118.150 - 80 I HN 8.704 - 80 I CA 60.740 - 80 I HA 5.084 - 80 I CB 41.250 - 80 I C 178.418 - 81 G N 120.590 - 81 G HN 10.514 - 81 G CA 46.990 - 81 G HA3 3.993 - 81 G HA2 4.205 - 81 G C 176.264 - 82 G N 106.280 - 82 G HN 9.556 - 82 G CA 45.110 - 82 G HA3 3.620 - 82 G HA2 4.309 - 82 G C 173.181 - 83 K N 120.370 - 83 K HN 7.844 - 83 K CA 54.330 - 83 K HA 4.706 - 83 K CB 33.940 - 83 K CG 24.834 - 83 K C 175.375 - 84 Q N 124.500 - 84 Q HN 8.711 - 84 Q CA 57.240 - 84 Q HA 2.802 - 84 Q CB 27.090 - 84 Q CG 33.270 - 84 Q C 175.400 - 85 I N 125.950 - 85 I HN 8.873 - 85 I CA 59.300 - 85 I HA 4.252 - 85 I CB 36.850 - 85 I C 175.690 - 86 G N 103.790 - 86 G HN 7.221 - 86 G CA 44.600 - 86 G HA3 3.540 - 86 G HA2 4.465 - 86 G C 171.908 - 87 G N 107.330 - 87 G HN 7.909 - 87 G CA 43.940 - 87 G HA3 3.593 - 87 G HA2 4.612 - 87 G C 173.351 - 88 C N 118.270 - 88 C HN 8.624 - 88 C CA 62.770 - 88 C HA 3.697 - 88 C CB 27.050 - 88 C C 175.230 - 89 D N 115.790 - 89 D HN 8.466 - 89 D CA 57.170 - 89 D HA 4.249 - 89 D CB 38.810 - 89 D C 178.557 - 90 T N 116.480 - 90 T HN 7.892 - 90 T CA 66.680 - 90 T HA 3.935 - 90 T CB 68.750 - 90 T C 176.403 - 91 V N 120.320 - 91 V HN 7.786 - 91 V CA 67.810 - 91 V HA 3.298 - 91 V CB 31.490 - 91 V C 176.934 - 92 V N 119.450 - 92 V HN 8.403 - 92 V CA 67.310 - 92 V HA 3.515 - 92 V CB 31.690 - 92 V C 178.809 - 93 E N 120.670 - 93 E HN 8.368 - 93 E CA 59.630 - 93 E HA 4.076 - 93 E CB 29.340 - 93 E CG 36.654 - 93 E C 179.155 - 94 K N 116.980 - 94 K HN 8.353 - 94 K CA 59.800 - 94 K HA 3.996 - 94 K CB 32.360 - 94 K CG 25.427 - 94 K C 179.540 - 95 H N 120.400 - 95 H HN 8.404 - 95 H CA 59.410 - 95 H HA 4.764 - 95 H CB 31.110 - 95 H C 179.634 - 96 Q N 121.640 - 96 Q HN 8.588 - 96 Q CA 58.860 - 96 Q HA 3.893 - 96 Q CB 28.090 - 96 Q CG 34.092 - 96 Q C 177.791 - 97 R N 115.820 - 97 R HN 7.485 - 97 R CA 56.220 - 97 R HA 4.324 - 97 R CB 30.800 - 97 R CG 27.810 - 97 R C 175.209 - 98 N N 114.680 - 98 N HN 8.186 - 98 N CA 54.970 - 98 N HA 4.657 - 98 N CB 36.650 - 98 N CG 178.785 - 98 N C 174.922 - 99 E N 112.980 - 99 E HN 8.613 - 99 E CA 55.860 - 99 E HA 4.355 - 99 E CB 32.060 - 99 E CG 36.093 - 99 E C 177.386 - 100 L N 123.190 - 100 L HN 7.902 - 100 L CA 57.210 - 100 L HA 4.257 - 100 L CB 42.640 - 100 L CG 27.024 - 100 L C 177.437 - 101 L N 121.530 - 101 L HN 9.737 - 101 L CA 60.020 - 101 L HA 4.149 - 101 L CB 38.840 - 101 L CG 28.190 - 101 L C 176.237 - 102 P CA 66.447 - 102 P HA 4.319 - 102 P CB 31.190 - 102 P CG 28.233 - 102 P C 179.147 - 103 L N 115.440 - 103 L HN 6.824 - 103 L CA 57.650 - 103 L HA 4.173 - 103 L CB 42.430 - 103 L CG 26.530 - 103 L C 180.444 - 104 L N 119.250 - 104 L HN 7.984 - 104 L CA 57.610 - 104 L HA 3.887 - 104 L CB 41.660 - 104 L CG 26.682 - 104 L C 179.353 - 105 Q N 119.710 - 105 Q HN 8.727 - 105 Q CA 58.680 - 105 Q HA 4.106 - 105 Q CB 28.160 - 105 Q CG 34.214 - 105 Q C 179.727 - 106 D N 120.860 - 106 D HN 8.118 - 106 D CA 57.040 - 106 D HA 4.488 - 106 D CB 40.920 - 106 D C 177.696 - 110 T N 109.440 - 110 T HN 7.696 - 110 T CA 61.460 - 110 T HA 4.423 - 110 T CB 69.800 - 110 T C 174.462 - 111 A N 124.960 - 111 A HN 8.026 - 111 A CA 52.670 - 111 A HA 4.302 - 111 A CB 19.310 - 111 A C 177.702 - 112 K N 120.450 - 112 K HN 8.253 - 112 K CA 56.330 - 112 K HA 4.272 - 112 K CB 33.120 - 112 K CG 24.750 - 112 K C 176.153 - 113 N N 121.043 - 113 N HN 8.454 - 113 N CA 51.368 - 113 N HA 4.956 - 113 N CB 38.858 - 113 N CG 177.017 - 114 P CA 63.572 - 114 P HA 4.395 - 114 P CB 32.190 - 114 P CG 27.371 - 114 P C 176.697 - 115 A N 123.017 - 115 A HN 8.297 - 115 A CA 52.497 - 115 A HA 4.289 - 115 A CB 19.116 - 115 A C 177.539 - 116 Q N 119.890 - 116 Q HN 8.185 - 116 Q CA 55.680 - 116 Q HA 4.325 - 116 Q CB 29.670 - 116 Q CG 33.861 - 116 Q C 174.848 - 117 L N 130.180 - 117 L HN 7.951 - 117 L CA 56.780 - 117 L HA 4.180 - 117 L CB 43.280 - 117 L CG 27.340 - 117 L C 170.565 - -S2 -8 0.890753945165 D -9 0.867645385331 A -10 0.85130749343 A -11 0.851054201961 L -12 0.873626996411 K -13 0.88877410156 K -14 0.902095628525 A -15 0.912073567574 K -16 0.917857133486 E -17 0.907829043301 L -18 0.885876740049 A -19 0.844802667993 S -20 0.821517303066 S -21 0.820930250782 A -22 0.852147183599 P -23 0.879372037247 V -24 0.879467927574 V -25 0.87154528973 V -26 0.867081112978 F -27 0.884900970819 S -28 0.89779171238 K -29 0.906350723286 T -30 0.902239918404 Y -31 0.902574757155 C -32 0.910018151593 G -33 0.919322835988 Y -34 0.922802031895 C -35 0.908530842397 N -36 0.90099216219 R -37 0.897153803643 V -38 0.90149244174 K -39 0.892278511242 Q -40 0.885608057172 L -41 0.884403261502 L -42 0.886207424541 T -43 0.863088211373 Q -44 0.813342163877 V -45 0.753984294461 G -46 0.758698613301 A -47 0.79171360775 S -48 0.86076801989 Y -49 0.865775801538 K -50 0.872783044596 V -51 0.866806092982 V -52 0.877792699678 E -53 0.855368000695 L -54 0.836351292337 D -55 0.817067930132 E -56 0.82744898476 L -57 0.843329602182 S -58 0.865081392051 D -59 0.885326941303 G -60 0.895682340266 S -61 0.896701671239 Q -62 0.888446929683 L -63 0.882975709007 Q -64 0.878688365617 S -65 0.875960661854 A -66 0.881938056751 L -67 0.874262939106 A -68 0.854426168974 H -69 0.787660982234 W -70 0.753417879626 T -71 0.732023221122 G -72 0.756749725412 R -73 0.776299438603 G -74 0.812924074143 T -75 0.833299706181 V -76 0.855402362131 P -77 0.855977120078 N -78 0.875401281011 V -79 0.882038522852 F -80 0.882182675411 I -81 0.86421356649 G -82 0.85101675536 G -83 0.854001734794 K -84 0.866579927959 Q -85 0.871709077062 I -86 0.87475364612 G -87 0.879606528843 G -88 0.898859932881 C -89 0.914287567265 D -90 0.922252280253 T -91 0.921552524361 V -92 0.917176609992 V -93 0.91259986601 E -94 0.906044246121 K -95 0.890405400406 H -96 0.852499104586 Q -97 0.801442071118 R -98 0.758153864211 N -99 0.770611568716 E -100 0.810489783928 L -101 0.872850183573 L -102 0.886449428856 P -103 0.890112333046 L -104 0.884362095987 L -105 0.890585230786 Q -106 0.891929569332 D -110 0.395156490322 T -111 0.261349148856 A -112 0.183469499278 K -113 0.169400447728 N -114 0.222661984964 P -115 0.389243599141 A -116 0.605892035013 Q -117 0.812855929141 L - -pH -6.40 diff --git a/train_model/shifts/6416.tab b/train_model/shifts/6416.tab deleted file mode 100644 index b1d0369..0000000 --- a/train_model/shifts/6416.tab +++ /dev/null @@ -1,2474 +0,0 @@ -REMARK 202 P C 179.180 25.420 15.114 -REMARK 202 P CA 65.524 25.420 15.114 -REMARK 203 T HN 8.020 25.680 15.114 -REMARK 203 T N 115.699 25.680 15.114 -REMARK 203 T C 176.360 25.680 15.114 -REMARK 203 T CA 66.854 25.680 15.114 -REMARK 203 T CB 67.764 25.680 15.114 -REMARK 204 T HN 7.720 24.623 15.114 -REMARK 204 T N 120.459 24.623 15.114 -REMARK 204 T C 176.860 24.623 15.114 -REMARK 204 T CA 66.444 24.623 15.114 -REMARK 204 T CB 67.294 24.623 15.114 -REMARK 206 A HN 7.470 24.593 15.114 -REMARK 206 A N 120.449 24.593 15.114 -REMARK 206 A C 180.020 24.593 15.114 -REMARK 206 A CA 55.704 24.593 15.114 -REMARK 206 A CB 18.534 24.593 15.114 -REMARK 207 V HN 8.240 26.540 15.114 -REMARK 207 V N 120.609 26.540 15.114 -REMARK 207 V C 178.660 26.540 15.114 -REMARK 207 V CA 66.254 26.540 15.114 -REMARK 207 V CB 31.614 26.540 15.114 -REMARK 208 A HN 8.290 27.647 15.114 -REMARK 208 A N 123.669 27.647 15.114 -REMARK 208 A C 179.610 27.647 15.114 -REMARK 208 A CA 54.714 27.647 15.114 -REMARK 208 A CB 17.204 27.647 15.114 -REMARK 209 F HN 7.630 28.813 15.114 -REMARK 209 F N 118.489 28.813 15.114 -REMARK 209 F C 178.270 28.813 15.114 -REMARK 209 F CA 61.824 28.813 15.114 -REMARK 209 F CB 38.694 28.813 15.114 -REMARK 210 E HN 8.480 31.670 15.114 -REMARK 210 E N 122.829 31.670 15.114 -REMARK 210 E C 179.130 31.670 15.114 -REMARK 210 E CA 60.034 31.670 15.114 -REMARK 210 E CB 29.714 31.670 15.114 -REMARK 211 T HN 8.350 34.283 15.114 -REMARK 211 T N 109.469 34.283 15.114 -REMARK 211 T C 175.730 34.283 15.114 -REMARK 211 T CA 63.064 34.283 15.114 -REMARK 211 T CB 69.874 34.283 15.114 -REMARK 212 G HN 7.420 33.463 15.114 -REMARK 212 G N 110.109 33.463 15.114 -REMARK 212 G C 174.740 33.463 15.114 -REMARK 212 G CA 45.214 33.463 15.114 -REMARK 213 D HN 7.880 30.823 15.114 -REMARK 213 D N 122.199 30.823 15.114 -REMARK 213 D C 176.260 30.823 15.114 -REMARK 213 D CA 56.594 30.823 15.114 -REMARK 213 D CB 41.334 30.823 15.114 -REMARK 214 I HN 6.870 24.213 15.114 -REMARK 214 I N 111.979 24.213 15.114 -REMARK 214 I C 174.300 24.213 15.114 -REMARK 214 I CA 58.814 24.213 15.114 -REMARK 214 I CB 40.554 24.213 15.114 -REMARK 221 E HN 9.440 26.670 15.114 -REMARK 221 E N 119.929 26.670 15.114 -REMARK 221 E C 176.300 26.670 15.114 -REMARK 221 E CA 58.154 26.670 15.114 -REMARK 221 E CB 26.864 26.670 15.114 -REMARK 222 G HN 7.890 27.240 15.114 -REMARK 222 G N 108.089 27.240 15.114 -REMARK 222 G C 175.280 27.240 15.114 -REMARK 222 G CA 45.004 27.240 15.114 -REMARK 231 R HN 7.300 24.917 15.114 -REMARK 231 R N 120.229 24.917 15.114 -REMARK 231 R C 180.560 24.917 15.114 -REMARK 231 R CA 59.754 24.917 15.114 -REMARK 231 R CB 29.424 24.917 15.114 -REMARK 232 F HN 8.650 24.463 15.114 -REMARK 232 F N 122.069 24.463 15.114 -REMARK 232 F C 179.250 24.463 15.114 -REMARK 232 F CA 57.514 24.463 15.114 -REMARK 232 F CB 36.594 24.463 15.114 -REMARK 233 S HN 8.250 25.647 15.114 -REMARK 233 S N 114.939 25.647 15.114 -REMARK 233 S C 174.410 25.647 15.114 -REMARK 233 S CA 60.644 25.647 15.114 -REMARK 233 S CB 62.694 25.647 15.114 -REMARK 234 Q HN 7.080 29.443 15.114 -REMARK 234 Q N 118.989 29.443 15.114 -REMARK 234 Q C 174.970 29.443 15.114 -REMARK 234 Q CA 55.044 29.443 15.114 -REMARK 234 Q CB 28.924 29.443 15.114 -REMARK 235 N HN 7.480 29.777 15.114 -REMARK 235 N N 121.779 29.777 15.114 -REMARK 235 N C 174.400 29.777 15.114 -REMARK 235 N CA 50.024 29.777 15.114 -REMARK 235 N CB 39.704 29.777 15.114 -REMARK 236 P C 176.960 28.423 15.114 -REMARK 236 P CA 63.904 28.423 15.114 -REMARK 236 P CB 31.524 28.423 15.114 -REMARK 237 A HN 7.880 27.143 15.114 -REMARK 237 A N 121.149 27.143 15.114 -REMARK 237 A C 177.010 27.143 15.114 -REMARK 237 A CA 52.884 27.143 15.114 -REMARK 237 A CB 18.054 27.143 15.114 -REMARK 238 Y HN 7.650 25.333 15.114 -REMARK 238 Y N 116.379 25.333 15.114 -REMARK 238 Y C 174.680 25.333 15.114 -REMARK 238 Y CA 53.144 25.333 15.114 -REMARK 238 Y CB 39.184 25.333 15.114 -REMARK 329 G C 174.060 25.990 15.114 -REMARK 329 G CA 45.654 25.990 15.114 -REMARK 330 K HN 7.700 24.657 15.114 -REMARK 330 K N 119.779 24.657 15.114 -REMARK 330 K C 175.400 24.657 15.114 -REMARK 330 K CA 54.804 24.657 15.114 -REMARK 330 K CB 35.044 24.657 15.114 -REMARK 336 N C 175.510 26.150 15.114 -REMARK 336 N CA 54.254 26.150 15.114 -REMARK 336 N CB 37.164 26.150 15.114 -REMARK 337 G HN 9.088 27.733 15.114 -REMARK 337 G N 105.689 27.733 15.114 -REMARK 337 G C 173.660 27.733 15.114 -REMARK 337 G CA 45.274 27.733 15.114 -REMARK 338 Q HN 7.590 26.330 15.114 -REMARK 338 Q N 121.479 26.330 15.114 -REMARK 338 Q C 173.610 26.330 15.114 -REMARK 338 Q CA 51.684 26.330 15.114 -REMARK 338 Q CB 29.474 26.330 15.114 -REMARK 400 A HN 8.800 24.453 15.114 -REMARK 400 A N 124.989 24.453 15.114 -REMARK 400 A C 177.050 24.453 15.114 -REMARK 400 A CA 51.824 24.453 15.114 -REMARK 400 A CB 18.454 24.453 15.114 -REMARK 444 E C 178.310 25.823 15.114 -REMARK 444 E CA 59.844 25.823 15.114 -REMARK 445 T HN 8.050 25.607 15.114 -REMARK 445 T N 117.959 25.607 15.114 -REMARK 445 T C 177.680 25.607 15.114 -REMARK 445 T CA 66.694 25.607 15.114 -REMARK 445 T CB 67.784 25.607 15.114 -REMARK 446 Q HN 8.260 24.440 15.114 -REMARK 446 Q N 125.029 24.440 15.114 -REMARK 446 Q C 178.360 24.440 15.114 -REMARK 446 Q CA 58.134 24.440 15.114 -REMARK 446 Q CB 27.824 24.440 15.114 -REMARK 478 P C 178.470 24.857 15.114 -REMARK 478 P CA 65.654 24.857 15.114 -REMARK 478 P CB 31.624 24.857 15.114 -REMARK 479 E HN 9.740 27.963 15.114 -REMARK 479 E N 118.689 27.963 15.114 -REMARK 479 E C 176.710 27.963 15.114 -REMARK 479 E CA 59.184 27.963 15.114 -REMARK 479 E CB 28.074 27.963 15.114 -REMARK 480 L HN 7.510 28.540 15.114 -REMARK 480 L N 118.509 28.540 15.114 -REMARK 480 L C 175.840 28.540 15.114 -REMARK 480 L CA 56.184 28.540 15.114 -REMARK 480 L CB 41.214 28.540 15.114 -REMARK 481 G HN 7.480 28.723 15.114 -REMARK 481 G N 104.899 28.723 15.114 -REMARK 481 G C 172.910 28.723 15.114 -REMARK 481 G CA 44.404 28.723 15.114 -REMARK 482 N HN 8.120 27.500 15.114 -REMARK 482 N N 118.459 27.500 15.114 -REMARK 482 N C 175.220 27.500 15.114 -REMARK 482 N CA 53.794 27.500 15.114 -REMARK 482 N CB 38.614 27.500 15.114 -REMARK 483 I HN 8.690 25.137 15.114 -REMARK 483 I N 129.599 25.137 15.114 -REMARK 483 I C 174.060 25.137 15.114 -REMARK 483 I CA 56.514 25.137 15.114 -REMARK 483 I CB 36.784 25.137 15.114 -REMARK 496 Q HN 7.830 29.050 15.114 -REMARK 496 Q N 120.489 29.050 15.114 -REMARK 496 Q C 175.300 29.050 15.114 -REMARK 496 Q CA 55.454 29.050 15.114 -REMARK 496 Q CB 29.744 29.050 15.114 -REMARK 497 I HN 7.020 32.553 15.114 -REMARK 497 I N 121.499 32.553 15.114 -REMARK 497 I C 175.710 32.553 15.114 -REMARK 497 I CA 63.114 32.553 15.114 -REMARK 497 I CB 37.404 32.553 15.114 -REMARK 498 K HN 9.080 36.810 15.114 -REMARK 498 K N 133.799 36.810 15.114 -REMARK 498 K C 171.940 36.810 15.114 -REMARK 498 K CA 53.294 36.810 15.114 -REMARK 498 K CB 33.234 36.810 15.114 -REMARK 499 P C 176.460 39.540 15.114 -REMARK 499 P CA 62.764 39.540 15.114 - -DATA SEQUENCE AAPDEITTAW PVNVGPLNPH LYTPNQMFAQ SMVYEPLVKY QADGSVIPWL -DATA SEQUENCE AKSWTHSEDG KTWTFTLRDD VKFSNGEPFD AEAAAENFRA VLDNRQRHAW -DATA SEQUENCE LELANQIVDV KALSKTELQI TLKSAYYPFL QELALPRPFR FIAPSQFKNH -DATA SEQUENCE ETMNGIKAPI GTGPWILQES KLNQYDVFVR NENYWGEKPA IKKITFNVIP -DATA SEQUENCE DPTTRAVAFE TGDIDLLYGN EGLLPLDTFA RFSQNPAYHT QLSQPIETVM -DATA SEQUENCE LALNTAKAPT NELAVREALN YAVNKKSLID NALYGTQQVA DTLFAPSVPY -DATA SEQUENCE ANLGLKPSQY DPQKAKALLE KAGWTLPAGK DIREKNGQPL RIELSFIGTD -DATA SEQUENCE ALSKSMAEII RADMRQIGAD VSLIGEEESS IYARQRDGRF GMIFHRTWGA -DATA SEQUENCE PYDPHAFLSS MRVPSHADFQ AQQGLADKPL IDKEIGEVLA THDETQRQAL -DATA SEQUENCE YRDILTRLHD EAVYLPISYI SMMVVSKPEL GNIPYAPIAT EIPFEQIKPV -DATA SEQUENCE KP - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 A C 174.530 - 1 A CA 54.514 - 2 A HN 6.850 - 2 A N 120.699 - 2 A C 176.830 - 2 A CA 54.534 - 2 A CB 18.764 - 3 P C 176.340 - 3 P CA 63.914 - 3 P CB 31.994 - 4 D HN 8.090 - 4 D N 115.749 - 4 D C 174.500 - 4 D CA 52.904 - 4 D CB 40.184 - 5 E HN 7.460 - 5 E N 118.879 - 5 E C 175.560 - 5 E CA 54.694 - 5 E CB 32.194 - 6 I HN 8.110 - 6 I N 116.429 - 6 I C 175.770 - 6 I CA 59.284 - 6 I CB 43.234 - 7 T HN 9.470 - 7 T N 123.209 - 7 T C 173.560 - 7 T CA 61.434 - 7 T CB 70.084 - 8 T HN 9.220 - 8 T N 124.329 - 8 T C 171.820 - 8 T CA 58.574 - 8 T CB 70.214 - 9 A HN 8.740 - 9 A N 123.629 - 9 A C 174.620 - 9 A CA 50.544 - 9 A CB 24.314 - 10 W HN 8.680 - 10 W N 121.019 - 10 W C 174.990 - 10 W CA 54.694 - 10 W CB 34.574 - 11 P C 174.680 - 11 P CA 64.554 - 11 P CB 32.984 - 12 V HN 6.950 - 12 V N 107.109 - 12 V C 174.780 - 12 V CA 58.874 - 12 V CB 37.344 - 13 N HN 8.110 - 13 N N 116.079 - 13 N C 176.920 - 13 N CA 54.774 - 13 N CB 40.964 - 14 V HN 8.990 - 14 V N 112.989 - 14 V C 175.350 - 14 V CA 65.014 - 14 V CB 31.564 - 15 G HN 7.160 - 15 G N 106.879 - 15 G C 171.940 - 15 G CA 43.044 - 17 L HN 7.690 - 17 L N 111.189 - 17 L C 175.400 - 17 L CA 54.964 - 17 L CB 38.324 - 18 N HN 7.270 - 18 N N 121.519 - 18 N C 175.520 - 18 N CA 50.224 - 18 N CB 39.364 - 19 P C 175.330 - 19 P CA 64.014 - 19 P CB 30.604 - 20 H HN 7.490 - 20 H N 115.829 - 20 H C 175.070 - 20 H CA 52.834 - 20 H CB 32.784 - 21 L HN 6.320 - 21 L N 119.589 - 21 L C 173.810 - 21 L CA 52.044 - 21 L CB 45.654 - 25 N C 174.770 - 25 N CA 54.374 - 25 N CB 37.024 - 26 Q HN 8.670 - 26 Q N 108.479 - 26 Q C 173.680 - 26 Q CA 58.394 - 26 Q CB 28.104 - 27 M HN 7.700 - 27 M N 119.139 - 27 M C 174.700 - 27 M CA 54.384 - 27 M CB 33.654 - 29 A C 180.050 - 29 A CA 52.544 - 30 Q HN 7.400 - 30 Q N 120.409 - 30 Q C 178.120 - 30 Q CA 60.364 - 30 Q CB 28.034 - 31 S HN 7.850 - 31 S N 112.779 - 31 S C 175.010 - 31 S CA 61.834 - 31 S CB 63.084 - 32 M HN 7.090 - 32 M N 121.269 - 32 M C 175.340 - 32 M CA 58.964 - 32 M CB 34.684 - 33 V HN 6.470 - 33 V N 116.839 - 33 V C 175.860 - 33 V CA 63.324 - 33 V CB 35.384 - 34 Y HN 8.260 - 34 Y N 118.539 - 34 Y C 176.940 - 34 Y CA 55.794 - 34 Y CB 40.374 - 35 E HN 9.590 - 35 E N 120.419 - 35 E C 172.350 - 35 E CA 53.674 - 35 E CB 34.084 - 36 P C 177.480 - 36 P CA 60.984 - 36 P CB 35.734 - 37 L HN 9.970 - 37 L N 116.779 - 37 L C 176.900 - 37 L CA 58.264 - 37 L CB 43.144 - 38 V HN 6.750 - 38 V N 106.519 - 38 V C 172.370 - 38 V CA 58.344 - 38 V CB 34.764 - 39 K HN 8.590 - 39 K N 118.989 - 39 K C 176.590 - 39 K CA 54.134 - 39 K CB 36.304 - 40 Y HN 8.740 - 40 Y N 126.659 - 40 Y C 174.390 - 40 Y CA 59.254 - 40 Y CB 39.404 - 41 Q HN 7.810 - 41 Q N 126.279 - 41 Q C 174.820 - 41 Q CA 53.614 - 41 Q CB 31.984 - 42 A HN 8.310 - 42 A N 120.339 - 42 A C 178.220 - 42 A CA 54.464 - 42 A CB 18.534 - 43 D HN 7.520 - 43 D N 115.979 - 43 D C 177.050 - 43 D CA 53.364 - 43 D CB 39.284 - 44 G HN 8.080 - 44 G N 110.479 - 44 G C 173.920 - 44 G CA 44.124 - 45 S HN 7.590 - 45 S N 117.759 - 45 S C 171.950 - 45 S CA 57.684 - 45 S CB 64.934 - 46 V HN 7.590 - 46 V N 107.839 - 46 V C 176.470 - 46 V CA 58.914 - 46 V CB 34.984 - 47 I HN 8.820 - 47 I N 116.219 - 47 I C 173.860 - 47 I CA 58.274 - 47 I CB 39.324 - 48 P C 175.790 - 48 P CA 64.714 - 48 P CB 33.434 - 49 W HN 8.300 - 49 W N 128.129 - 49 W C 173.580 - 49 W CA 58.384 - 49 W CB 29.584 - 50 L HN 7.570 - 50 L N 121.399 - 50 L C 177.830 - 50 L CA 57.914 - 50 L CB 41.394 - 51 A HN 9.350 - 51 A N 118.459 - 51 A C 175.430 - 51 A CA 51.184 - 51 A CB 20.854 - 52 K HN 8.940 - 52 K N 120.909 - 52 K C 176.870 - 52 K CA 57.654 - 52 K CB 34.044 - 53 S HN 8.050 - 53 S N 110.289 - 53 S C 172.600 - 53 S CA 57.754 - 53 S CB 63.824 - 54 W HN 7.610 - 54 W N 117.559 - 54 W C 174.310 - 54 W CA 56.294 - 54 W CB 30.694 - 55 T HN 8.340 - 55 T N 111.749 - 55 T C 172.260 - 55 T CA 59.384 - 55 T CB 71.414 - 56 H HN 7.660 - 56 H N 116.129 - 56 H C 174.800 - 56 H CA 52.774 - 56 H CB 29.964 - 57 S HN 8.480 - 57 S N 116.419 - 57 S C 177.670 - 57 S CA 57.574 - 57 S CB 63.984 - 59 D C 177.130 - 59 D CA 53.294 - 60 G HN 7.880 - 60 G N 107.349 - 60 G C 175.120 - 60 G CA 45.004 - 61 K HN 7.760 - 61 K N 118.189 - 61 K C 175.940 - 61 K CA 58.404 - 61 K CB 32.984 - 62 T HN 7.750 - 62 T N 115.969 - 62 T C 174.100 - 62 T CA 62.954 - 62 T CB 69.264 - 63 W HN 9.540 - 63 W N 133.469 - 63 W C 175.060 - 63 W CA 56.404 - 63 W CB 31.404 - 64 T HN 8.740 - 64 T N 119.359 - 64 T C 174.800 - 64 T CA 61.914 - 64 T CB 69.274 - 65 F HN 10.050 - 65 F N 129.219 - 65 F C 175.360 - 65 F CA 57.344 - 65 F CB 41.074 - 66 T HN 9.070 - 66 T N 121.969 - 66 T C 174.760 - 66 T CA 62.524 - 66 T CB 68.894 - 67 L HN 9.610 - 67 L N 128.949 - 67 L C 176.750 - 67 L CA 54.244 - 67 L CB 42.244 - 68 R HN 8.070 - 68 R N 118.059 - 68 R C 177.230 - 68 R CA 58.364 - 68 R CB 32.634 - 69 D HN 8.080 - 69 D N 119.679 - 69 D C 176.910 - 69 D CA 53.254 - 69 D CB 41.354 - 70 D HN 8.450 - 70 D N 119.729 - 70 D C 175.370 - 70 D CA 52.884 - 70 D CB 40.194 - 71 V HN 8.550 - 71 V N 123.339 - 71 V C 175.830 - 71 V CA 63.074 - 71 V CB 31.754 - 72 K HN 8.690 - 72 K N 127.669 - 72 K C 178.870 - 72 K CA 54.164 - 72 K CB 34.614 - 73 F HN 9.320 - 73 F N 120.519 - 73 F C 179.310 - 73 F CA 59.564 - 73 F CB 39.694 - 74 S HN 9.040 - 74 S N 117.939 - 74 S C 174.170 - 75 N HN 7.330 - 75 N N 118.849 - 75 N C 176.450 - 75 N CA 52.504 - 75 N CB 37.934 - 76 G HN 8.470 - 76 G N 110.429 - 76 G C 174.260 - 76 G CA 44.354 - 77 E HN 7.460 - 77 E N 123.109 - 77 E CA 55.124 - 77 E CB 29.164 - 78 P C 176.350 - 78 P CA 64.164 - 78 P CB 32.414 - 79 F HN 7.870 - 79 F N 120.969 - 79 F C 172.830 - 79 F CA 58.244 - 79 F CB 38.084 - 80 D HN 6.160 - 80 D N 125.099 - 80 D C 175.120 - 80 D CA 51.924 - 80 D CB 41.764 - 81 A HN 8.330 - 81 A N 118.749 - 81 A C 179.500 - 81 A CA 55.334 - 81 A CB 18.334 - 82 E HN 8.020 - 82 E N 120.259 - 82 E C 179.090 - 82 E CA 59.454 - 82 E CB 28.484 - 83 A HN 8.250 - 83 A N 123.409 - 83 A C 181.960 - 83 A CA 54.914 - 83 A CB 17.584 - 84 A HN 8.170 - 84 A N 121.739 - 84 A C 179.640 - 84 A CA 55.354 - 84 A CB 18.164 - 85 A HN 8.980 - 85 A N 123.589 - 85 A C 180.340 - 85 A CA 56.454 - 85 A CB 17.394 - 86 E HN 8.500 - 86 E N 119.589 - 86 E C 179.540 - 86 E CA 58.964 - 86 E CB 30.144 - 87 N HN 7.870 - 87 N N 118.659 - 87 N C 176.550 - 87 N CA 58.254 - 87 N CB 42.104 - 88 F HN 8.270 - 88 F N 116.559 - 88 F C 177.760 - 88 F CA 63.934 - 88 F CB 39.584 - 89 R HN 8.450 - 89 R N 120.449 - 89 R C 178.120 - 89 R CA 59.884 - 89 R CB 28.424 - 90 A HN 8.030 - 90 A N 121.529 - 90 A C 182.730 - 90 A CA 55.264 - 90 A CB 18.224 - 91 V HN 7.740 - 91 V N 121.999 - 91 V C 178.450 - 91 V CA 67.294 - 91 V CB 31.954 - 92 L HN 8.400 - 92 L N 119.899 - 92 L C 180.220 - 92 L CA 57.224 - 92 L CB 39.994 - 93 D HN 8.520 - 93 D N 123.489 - 93 D C 175.820 - 93 D CA 56.224 - 93 D CB 39.394 - 94 N HN 7.740 - 94 N N 120.329 - 94 N C 176.790 - 94 N CA 50.074 - 94 N CB 40.144 - 95 R HN 7.010 - 95 R N 118.719 - 95 R C 178.000 - 95 R CA 61.284 - 95 R CB 30.724 - 103 L C 178.610 - 103 L CA 58.344 - 103 L CB 42.364 - 104 A HN 7.360 - 104 A N 115.939 - 104 A C 177.660 - 104 A CA 55.014 - 104 A CB 18.174 - 105 N HN 7.150 - 105 N N 113.239 - 105 N CA 53.984 - 105 N CB 38.954 - 106 Q HN 7.450 - 106 Q N 117.449 - 106 Q C 177.070 - 106 Q CA 56.484 - 106 Q CB 29.984 - 107 I HN 6.830 - 107 I N 117.509 - 107 I C 176.010 - 107 I CA 64.384 - 107 I CB 38.494 - 108 V HN 9.120 - 108 V N 128.009 - 108 V C 175.850 - 108 V CA 62.824 - 108 V CB 32.984 - 109 D HN 7.430 - 109 D N 118.929 - 109 D C 173.620 - 109 D CA 53.994 - 109 D CB 44.584 - 110 V HN 8.040 - 110 V N 122.449 - 110 V C 174.430 - 110 V CA 61.634 - 110 V CB 34.334 - 111 K HN 8.950 - 111 K N 125.309 - 111 K C 174.760 - 111 K CA 54.824 - 111 K CB 36.644 - 112 A HN 9.080 - 112 A N 128.169 - 112 A C 177.000 - 112 A CA 51.284 - 112 A CB 17.404 - 113 L HN 8.450 - 113 L N 126.319 - 113 L C 176.890 - 113 L CA 55.714 - 113 L CB 42.284 - 114 S HN 8.160 - 114 S N 113.039 - 114 S C 173.860 - 114 S CA 56.574 - 114 S CB 63.644 - 115 K C 178.690 - 115 K CA 59.404 - 116 T HN 7.930 - 116 T N 106.709 - 116 T C 174.010 - 116 T CA 60.984 - 116 T CB 70.224 - 117 E HN 7.130 - 117 E N 122.699 - 117 E C 174.020 - 117 E CA 55.774 - 117 E CB 33.244 - 118 L HN 9.130 - 118 L N 127.569 - 118 L C 173.750 - 118 L CA 52.934 - 118 L CB 47.944 - 119 Q HN 9.680 - 119 Q N 131.979 - 119 Q C 175.020 - 119 Q CA 54.604 - 119 Q CB 33.834 - 120 I HN 9.750 - 120 I N 132.099 - 120 I C 174.180 - 120 I CA 61.294 - 120 I CB 41.664 - 121 T HN 8.710 - 121 T N 123.389 - 121 T C 173.810 - 121 T CA 61.204 - 121 T CB 70.564 - 122 L HN 9.390 - 122 L N 127.239 - 122 L C 178.140 - 122 L CA 52.844 - 122 L CB 45.884 - 123 K HN 8.780 - 123 K N 119.969 - 123 K C 176.420 - 123 K CA 58.144 - 123 K CB 32.924 - 124 S HN 7.810 - 124 S N 112.979 - 124 S C 171.240 - 124 S CA 56.424 - 124 S CB 65.884 - 125 A HN 8.240 - 125 A N 122.689 - 125 A C 176.890 - 125 A CA 52.254 - 125 A CB 17.384 - 126 Y HN 8.000 - 126 Y N 126.679 - 126 Y C 174.810 - 126 Y CA 57.294 - 126 Y CB 38.744 - 127 Y HN 8.600 - 127 Y N 135.169 - 127 Y C 174.860 - 127 Y CA 60.974 - 127 Y CB 36.084 - 132 E C 179.210 - 132 E CA 59.014 - 133 L HN 7.360 - 133 L N 120.619 - 133 L C 178.260 - 133 L CA 56.714 - 133 L CB 42.224 - 134 A HN 6.760 - 134 A N 118.319 - 134 A C 178.580 - 134 A CA 52.154 - 134 A CB 20.014 - 135 L HN 6.680 - 135 L N 116.919 - 135 L C 176.730 - 135 L CA 54.424 - 135 L CB 41.004 - 138 P C 174.430 - 138 P CA 62.734 - 138 P CB 34.084 - 139 F HN 7.410 - 139 F N 121.899 - 139 F C 173.880 - 139 F CA 57.404 - 139 F CB 35.914 - 140 R HN 6.870 - 140 R N 114.439 - 140 R C 177.130 - 140 R CA 54.744 - 140 R CB 32.804 - 141 F HN 5.740 - 141 F N 113.819 - 141 F C 175.100 - 141 F CA 59.724 - 141 F CB 42.174 - 142 I HN 9.270 - 142 I N 126.029 - 142 I C 173.830 - 142 I CA 57.644 - 142 I CB 41.404 - 143 A HN 7.360 - 143 A N 135.359 - 143 A C 177.320 - 143 A CA 50.544 - 143 A CB 17.494 - 144 P C 177.930 - 144 P CA 63.964 - 144 P CB 31.194 - 145 S HN 7.730 - 145 S N 113.829 - 145 S C 176.200 - 145 S CA 59.614 - 145 S CB 61.054 - 146 Q HN 8.390 - 146 Q N 119.359 - 146 Q C 176.590 - 146 Q CA 53.634 - 146 Q CB 28.384 - 147 F HN 7.460 - 147 F N 121.069 - 147 F C 175.790 - 147 F CA 56.294 - 147 F CB 37.054 - 148 K HN 8.330 - 148 K N 121.249 - 148 K C 176.770 - 148 K CA 55.734 - 148 K CB 33.144 - 153 M C 174.860 - 153 M CA 59.054 - 153 M CB 31.734 - 154 N HN 7.790 - 154 N N 117.599 - 154 N C 175.020 - 154 N CA 52.774 - 154 N CB 39.534 - 155 G HN 7.050 - 155 G N 107.979 - 155 G C 172.190 - 155 G CA 42.964 - 156 I HN 7.640 - 156 I N 110.019 - 156 I C 176.330 - 156 I CA 58.944 - 156 I CB 43.354 - 157 K HN 8.980 - 157 K N 122.239 - 157 K C 175.340 - 157 K CA 58.744 - 157 K CB 31.514 - 158 A HN 7.860 - 158 A N 122.019 - 158 A C 175.850 - 158 A CA 49.624 - 158 A CB 18.954 - 159 P C 173.700 - 159 P CA 62.674 - 159 P CB 30.224 - 160 I HN 7.290 - 160 I N 123.989 - 160 I C 174.580 - 160 I CA 59.124 - 160 I CB 36.724 - 161 G HN 8.830 - 161 G N 116.719 - 161 G C 174.530 - 161 G CA 43.344 - 162 T C 175.760 - 162 T CA 61.764 - 163 G HN 8.620 - 163 G N 107.459 - 163 G C 171.340 - 163 G CA 45.004 - 164 P C 173.900 - 164 P CA 64.464 - 164 P CB 30.534 - 165 W HN 6.770 - 165 W N 118.669 - 165 W C 174.420 - 165 W CA 54.004 - 165 W CB 32.814 - 166 I HN 9.570 - 166 I N 121.989 - 166 I C 176.570 - 166 I CA 59.674 - 166 I CB 41.954 - 167 L HN 8.330 - 167 L N 127.889 - 167 L C 174.740 - 167 L CA 55.334 - 167 L CB 40.494 - 168 Q HN 9.150 - 168 Q N 135.019 - 168 Q C 175.460 - 168 Q CA 56.914 - 168 Q CB 31.344 - 169 E HN 7.450 - 169 E N 116.709 - 169 E C 173.620 - 169 E CA 55.894 - 169 E CB 33.474 - 170 S HN 8.490 - 170 S N 120.109 - 170 S C 173.300 - 170 S CA 57.394 - 170 S CB 64.994 - 171 K HN 8.860 - 171 K N 128.699 - 171 K C 176.470 - 171 K CA 54.544 - 171 K CB 33.444 - 172 L C 177.340 - 172 L CA 57.044 - 172 L CB 41.574 - 173 N HN 10.010 - 173 N N 120.539 - 173 N C 174.210 - 173 N CA 55.344 - 173 N CB 37.314 - 174 Q HN 8.140 - 174 Q N 117.079 - 174 Q C 175.010 - 174 Q CA 58.204 - 174 Q CB 31.894 - 175 Y HN 7.760 - 175 Y N 116.189 - 175 Y C 172.950 - 175 Y CA 56.974 - 175 Y CB 39.064 - 176 D HN 9.030 - 176 D N 118.699 - 176 D C 174.960 - 176 D CA 54.614 - 176 D CB 46.434 - 177 V HN 9.180 - 177 V N 122.409 - 177 V C 175.060 - 177 V CA 61.914 - 177 V CB 35.414 - 178 F HN 9.480 - 178 F N 127.089 - 178 F C 175.180 - 178 F CA 55.804 - 178 F CB 42.394 - 179 V HN 9.170 - 179 V N 112.629 - 179 V C 175.940 - 179 V CA 58.544 - 179 V CB 35.834 - 180 R HN 8.260 - 180 R N 123.789 - 180 R C 175.560 - 180 R CA 56.794 - 180 R CB 31.434 - 181 N HN 8.220 - 181 N N 122.049 - 181 N C 176.310 - 181 N CA 51.104 - 181 N CB 37.174 - 182 E HN 8.940 - 182 E N 128.209 - 182 E C 176.600 - 182 E CA 57.354 - 182 E CB 28.274 - 183 N HN 7.550 - 183 N N 115.379 - 183 N C 174.560 - 183 N CA 51.944 - 183 N CB 39.074 - 184 Y HN 6.730 - 184 Y N 122.109 - 184 Y C 175.780 - 184 Y CA 57.734 - 184 Y CB 38.924 - 185 W HN 6.680 - 185 W N 126.689 - 185 W C 176.340 - 185 W CA 57.354 - 185 W CB 28.204 - 186 G HN 3.690 - 186 G N 109.109 - 186 G C 172.760 - 186 G CA 42.314 - 187 E HN 7.800 - 187 E N 123.319 - 187 E C 176.370 - 187 E CA 56.374 - 187 E CB 29.474 - 188 K HN 8.410 - 188 K N 126.329 - 188 K C 175.220 - 188 K CA 54.324 - 188 K CB 31.934 - 189 P C 175.580 - 189 P CA 62.554 - 189 P CB 33.244 - 190 A HN 8.320 - 190 A N 125.859 - 190 A C 178.790 - 190 A CA 53.854 - 190 A CB 19.114 - 191 I HN 7.640 - 191 I N 118.989 - 191 I C 173.820 - 191 I CA 59.684 - 191 I CB 38.054 - 192 K HN 8.980 - 192 K N 122.349 - 192 K C 176.590 - 192 K CA 57.014 - 192 K CB 34.744 - 193 K HN 7.360 - 193 K N 122.589 - 193 K C 173.080 - 193 K CA 55.894 - 193 K CB 36.644 - 194 I HN 8.820 - 194 I N 125.749 - 194 I C 174.840 - 194 I CA 60.014 - 194 I CB 41.654 - 195 T HN 8.220 - 195 T N 124.739 - 195 T C 172.850 - 195 T CA 62.554 - 195 T CB 69.764 - 196 F HN 9.720 - 196 F N 127.839 - 196 F C 174.940 - 196 F CA 56.544 - 196 F CB 39.864 - 197 N HN 8.720 - 197 N N 124.089 - 197 N C 175.150 - 197 N CA 53.054 - 197 N CB 38.574 - 198 V HN 8.010 - 198 V N 126.319 - 198 V C 176.180 - 198 V CA 62.924 - 198 V CB 30.074 - 199 I HN 7.870 - 199 I N 128.729 - 199 I C 174.090 - 199 I CA 58.504 - 199 I CB 40.484 - 205 R HN 7.820 - 205 R N 122.329 - 205 R C 176.730 - 205 R CA 61.654 - 205 R CB 30.744 - 215 D HN 8.520 - 215 D N 119.779 - 215 D C 175.150 - 215 D CA 56.234 - 215 D CB 43.984 - 216 L HN 7.060 - 216 L N 116.239 - 216 L C 174.780 - 216 L CA 54.574 - 216 L CB 45.844 - 217 L HN 9.370 - 217 L N 128.479 - 217 L C 173.020 - 217 L CA 54.894 - 217 L CB 45.624 - 218 Y HN 8.490 - 218 Y N 126.789 - 218 Y C 174.870 - 218 Y CA 55.694 - 218 Y CB 41.524 - 219 G HN 8.680 - 219 G N 114.379 - 219 G C 170.820 - 219 G CA 46.234 - 220 N HN 7.930 - 220 N N 118.909 - 220 N C 174.840 - 220 N CA 51.114 - 220 N CB 37.574 - 227 D HN 8.500 - 227 D N 116.459 - 227 D C 179.220 - 227 D CA 55.554 - 227 D CB 37.714 - 228 T HN 7.020 - 228 T N 119.949 - 228 T C 175.000 - 228 T CA 65.624 - 228 T CB 67.324 - 229 F HN 7.940 - 229 F N 122.949 - 229 F C 177.260 - 229 F CA 63.154 - 229 F CB 38.664 - 230 A HN 8.120 - 230 A N 121.579 - 230 A C 180.820 - 230 A CA 55.194 - 230 A CB 17.644 - 239 H HN 8.650 - 239 H N 122.279 - 239 H C 173.990 - 239 H CA 55.224 - 239 H CB 30.474 - 240 T HN 7.710 - 240 T N 116.419 - 240 T C 173.660 - 240 T CA 58.894 - 240 T CB 72.024 - 241 Q HN 8.650 - 241 Q N 116.899 - 241 Q C 173.530 - 241 Q CA 54.574 - 241 Q CB 33.584 - 242 L HN 7.940 - 242 L N 121.419 - 242 L C 177.710 - 242 L CA 53.794 - 242 L CB 45.874 - 243 S HN 8.110 - 243 S N 119.209 - 243 S CA 58.784 - 243 S CB 64.554 - 246 I HN 8.610 - 246 I N 115.739 - 246 I C 176.790 - 246 I CA 60.494 - 246 I CB 36.874 - 247 E HN 7.260 - 247 E N 116.549 - 247 E C 173.680 - 247 E CA 54.754 - 247 E CB 31.184 - 248 T HN 8.310 - 248 T N 120.089 - 248 T C 173.610 - 248 T CA 62.074 - 248 T CB 69.994 - 249 V HN 9.110 - 249 V N 125.349 - 249 V C 175.030 - 249 V CA 62.764 - 249 V CB 32.394 - 250 M HN 8.390 - 250 M N 125.799 - 250 M C 172.970 - 250 M CA 53.674 - 250 M CB 37.184 - 251 L HN 8.030 - 251 L N 117.129 - 251 L C 177.510 - 251 L CA 53.074 - 251 L CB 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0.925251557746 R -458 0.930091134595 L -459 0.93234493311 H -460 0.915497105404 D -461 0.889375998921 E -462 0.881605704978 A -463 0.885472199944 V -464 0.884165922121 Y -465 0.859831274179 L -466 0.848401749349 P -467 0.854857526876 I -468 0.878130331453 S -474 0.846673408932 V -475 0.851557609425 V -476 0.840950754781 S -477 0.838121110028 K -484 0.862194923516 P -485 0.828434830108 Y -486 0.776868492918 A -493 0.858478336002 P -494 0.89158255519 F -495 0.909876368828 E -500 0.391792853603 V -501 0.369535179601 K - -pH -7.50 diff --git a/train_model/shifts/6418.tab b/train_model/shifts/6418.tab deleted file mode 100644 index 2a51094..0000000 --- a/train_model/shifts/6418.tab +++ /dev/null @@ -1,1066 +0,0 @@ -REMARK SHIFT outlier: 168 T CA, SPARTA prediction error -7.6001 ppm -REMARK SHIFT outlier: 88 W CB, SPARTA prediction error 6.9003 ppm -REMARK SHIFT outlier: 106 L H, SPARTA prediction error 3.00046 ppm - -DATA SEQUENCE ANSKLTSDFD NPRWIGRHKH MFNFLDVNHN GKISLDEMVY KASDIVINNL -DATA SEQUENCE GATPEQAKRH KDAVEAFFGG AGMKYGVETD WPAYIEGWKK LATDELEKYA -DATA SEQUENCE KNEPTLIRIW GDALFDIVDK DQNGAITLDE WKAYTKAAGI IQSSEDCEET -DATA SEQUENCE FRVCDIDESG QLDVDEMTRQ HLGFWYTMDP ACEKLYGGAV P - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 7 S C 172.769 - 7 S HN 8.110 - 7 S CA 57.452 - 7 S CB 64.548 - 7 S N 116.051 - 8 D C 178.241 - 8 D HN 7.878 - 8 D CA 52.692 - 8 D CB 41.481 - 8 D N 122.263 - 9 F C 175.902 - 9 F HN 7.982 - 9 F CA 56.758 - 9 F CB 37.693 - 9 F N 119.702 - 10 D C 176.310 - 10 D HN 8.199 - 10 D CA 53.735 - 10 D CB 40.943 - 10 D N 114.432 - 11 N C 175.704 - 11 N HN 7.491 - 11 N CA 50.911 - 11 N CB 39.240 - 11 N N 122.033 - 12 P C 179.566 - 12 P CA 64.786 - 12 P CB 32.324 - 13 R C 179.097 - 13 R HN 8.776 - 13 R CA 58.823 - 13 R CB 30.228 - 13 R N 116.941 - 14 W C 177.144 - 14 W HN 8.051 - 14 W CA 63.049 - 14 W CB 28.527 - 14 W N 124.465 - 15 I C 178.741 - 15 I HN 7.550 - 15 I CA 64.785 - 15 I CB 38.752 - 15 I N 117.842 - 16 G C 175.903 - 16 G HN 8.463 - 16 G CA 46.660 - 17 R C 177.309 - 17 R HN 7.423 - 17 R CA 60.183 - 17 R CB 30.371 - 17 R N 126.425 - 18 H C 177.709 - 18 H HN 7.032 - 18 H CA 60.196 - 18 H CB 30.741 - 18 H N 115.278 - 19 K C 178.334 - 19 K HN 9.199 - 19 K CA 59.282 - 19 K CB 31.718 - 19 K N 125.404 - 20 H C 179.088 - 20 H HN 7.912 - 20 H CA 60.265 - 20 H CB 30.299 - 20 H N 118.236 - 21 M C 177.917 - 21 M HN 7.281 - 21 M CA 55.597 - 21 M CB 27.811 - 21 M N 116.106 - 22 F C 176.482 - 22 F HN 9.267 - 22 F CA 62.575 - 22 F CB 40.220 - 22 F N 123.067 - 23 N C 179.947 - 23 N HN 8.296 - 23 N CA 56.030 - 23 N CB 37.794 - 23 N N 115.148 - 24 F C 176.789 - 24 F HN 7.782 - 24 F CA 58.732 - 24 F CB 38.253 - 24 F N 121.867 - 25 L C 177.934 - 25 L HN 8.032 - 25 L CA 55.732 - 25 L CB 41.976 - 25 L N 120.283 - 26 D C 178.388 - 26 D HN 7.545 - 26 D CA 51.729 - 26 D CB 39.086 - 26 D N 120.874 - 27 V C 176.146 - 27 V HN 7.860 - 27 V CA 65.018 - 27 V CB 31.390 - 27 V N 122.791 - 28 N C 174.497 - 28 N HN 7.464 - 28 N CA 51.529 - 28 N CB 35.973 - 28 N N 112.752 - 29 H C 173.950 - 29 H HN 8.044 - 29 H CA 55.786 - 29 H CB 26.421 - 29 H N 115.102 - 30 N C 176.170 - 30 N HN 8.300 - 30 N CA 51.226 - 30 N CB 38.927 - 30 N N 116.008 - 31 G C 173.377 - 31 G HN 10.722 - 31 G CA 45.589 - 31 G N 114.048 - 32 K C 174.193 - 32 K HN 7.127 - 32 K CA 54.196 - 32 K CB 38.448 - 32 K N 114.124 - 33 I C 173.880 - 33 I HN 8.951 - 33 I CA 60.109 - 33 I CB 43.162 - 33 I N 119.763 - 34 S C 176.536 - 34 S HN 7.881 - 34 S CA 55.443 - 34 S CB 69.330 - 34 S N 114.494 - 35 L C 177.457 - 35 L HN 7.413 - 35 L CA 57.627 - 35 L CB 41.762 - 35 L N 120.739 - 36 D C 178.785 - 36 D HN 9.308 - 36 D CA 56.542 - 36 D CB 39.975 - 36 D N 113.837 - 37 E C 180.148 - 37 E HN 7.642 - 37 E CA 58.440 - 37 E CB 29.596 - 37 E N 116.807 - 38 M C 178.628 - 38 M HN 7.743 - 38 M CA 57.390 - 38 M CB 35.282 - 38 M N 119.618 - 39 V C 178.563 - 39 V HN 8.240 - 39 V CA 66.358 - 39 V CB 31.835 - 39 V N 116.699 - 40 Y C 177.954 - 40 Y HN 8.238 - 40 Y CA 61.690 - 40 Y CB 38.053 - 40 Y N 122.963 - 41 K C 177.978 - 41 K HN 7.948 - 41 K CA 59.467 - 41 K CB 32.845 - 41 K N 120.914 - 42 A C 178.698 - 42 A HN 8.406 - 42 A CA 56.135 - 42 A CB 20.121 - 42 A N 118.261 - 43 S C 178.539 - 43 S HN 8.144 - 43 S CA 62.053 - 43 S CB 62.921 - 43 S N 112.767 - 44 D C 178.995 - 44 D HN 8.237 - 44 D CA 57.439 - 44 D CB 41.700 - 44 D N 122.720 - 45 I C 179.679 - 45 I HN 8.232 - 45 I CA 65.664 - 45 I CB 39.323 - 45 I N 115.147 - 46 V C 176.971 - 46 V HN 7.929 - 46 V CA 65.401 - 46 V CB 31.168 - 46 V N 109.613 - 47 I C 178.238 - 47 I HN 8.784 - 47 I CA 65.286 - 47 I CB 37.987 - 47 I N 120.391 - 48 N C 176.042 - 48 N HN 7.422 - 48 N CA 55.242 - 48 N CB 41.002 - 48 N N 113.376 - 49 N C 177.165 - 49 N HN 7.425 - 49 N CA 54.682 - 49 N CB 42.609 - 49 N N 113.218 - 50 L C 177.227 - 50 L HN 6.941 - 50 L CA 54.547 - 50 L CB 42.658 - 50 L N 114.561 - 51 G C 174.940 - 51 G HN 7.605 - 51 G CA 47.149 - 51 G N 107.726 - 52 A C 178.073 - 52 A HN 8.442 - 52 A CA 52.524 - 52 A CB 20.050 - 52 A N 120.661 - 53 T C 173.722 - 53 T HN 8.712 - 53 T CA 60.447 - 53 T CB 68.215 - 53 T N 113.315 - 54 P C 180.155 - 54 P CA 66.175 - 54 P CB 31.579 - 55 E C 179.980 - 55 E HN 8.934 - 55 E CA 60.360 - 55 E CB 28.990 - 55 E N 118.288 - 56 Q C 180.883 - 56 Q HN 7.801 - 56 Q CA 58.339 - 56 Q CB 29.531 - 56 Q N 119.618 - 57 A C 179.557 - 57 A HN 9.250 - 57 A CA 55.407 - 57 A CB 18.154 - 57 A N 122.982 - 58 K C 177.240 - 58 K HN 8.115 - 58 K CA 59.206 - 58 K CB 32.140 - 58 K N 121.973 - 59 R C 179.523 - 59 R HN 7.610 - 59 R CA 59.369 - 59 R CB 30.181 - 59 R N 119.209 - 60 H C 174.592 - 60 H HN 8.050 - 60 H CA 61.515 - 60 H CB 28.891 - 60 H N 118.057 - 61 K C 177.986 - 61 K HN 8.640 - 61 K CA 60.678 - 61 K CB 31.670 - 61 K N 122.955 - 62 D C 178.845 - 62 D HN 8.489 - 62 D CA 57.122 - 62 D CB 39.696 - 62 D N 118.807 - 63 A C 179.947 - 63 A HN 7.384 - 63 A CA 54.512 - 63 A CB 18.026 - 63 A N 121.924 - 64 V C 177.144 - 64 V HN 7.761 - 64 V CA 66.810 - 64 V CB 31.487 - 64 V N 121.909 - 65 E C 179.427 - 65 E HN 8.840 - 65 E CA 59.355 - 65 E CB 31.023 - 65 E N 120.250 - 66 A C 179.531 - 66 A HN 7.742 - 66 A CA 54.699 - 66 A CB 18.999 - 66 A N 120.402 - 67 F C 174.836 - 67 F HN 7.818 - 67 F CA 62.514 - 67 F CB 39.333 - 67 F N 120.061 - 68 F C 180.096 - 68 F HN 7.825 - 68 F CA 62.451 - 68 F CB 37.849 - 68 F N 112.984 - 69 G C 178.351 - 69 G HN 8.125 - 69 G CA 46.205 - 69 G N 110.381 - 70 G C 174.019 - 70 G HN 7.732 - 70 G CA 46.187 - 70 G N 113.094 - 71 A C 175.937 - 71 A HN 6.671 - 71 A CA 50.376 - 71 A CB 16.395 - 71 A N 121.097 - 72 G C 174.966 - 72 G HN 7.517 - 72 G CA 45.353 - 73 M C 174.610 - 73 M HN 7.458 - 73 M CA 57.360 - 73 M CB 33.277 - 73 M N 119.307 - 74 K C 175.929 - 74 K HN 9.170 - 74 K CA 55.318 - 74 K CB 38.030 - 74 K N 120.582 - 75 Y C 178.446 - 75 Y HN 8.477 - 75 Y CA 59.940 - 75 Y CB 37.747 - 75 Y N 121.887 - 76 G C 173.727 - 76 G HN 11.115 - 76 G CA 45.709 - 76 G N 113.390 - 77 V C 175.043 - 77 V HN 7.554 - 77 V CA 61.086 - 77 V CB 34.627 - 77 V N 120.382 - 78 E C 175.174 - 78 E HN 8.663 - 78 E CA 55.844 - 78 E CB 30.558 - 78 E N 125.690 - 79 T C 173.675 - 79 T HN 9.451 - 79 T CA 64.269 - 79 T CB 70.678 - 79 T N 126.439 - 80 D C 174.714 - 80 D HN 8.307 - 80 D CA 51.782 - 80 D CB 41.711 - 80 D N 126.201 - 81 W C 173.322 - 81 W HN 8.669 - 81 W CA 60.912 - 81 W CB 26.281 - 81 W N 117.873 - 82 P C 179.514 - 82 P CA 65.805 - 82 P CB 30.555 - 83 A C 180.720 - 83 A HN 7.392 - 83 A CA 54.463 - 83 A CB 19.078 - 83 A N 117.546 - 84 Y C 177.092 - 84 Y HN 8.840 - 84 Y CA 61.841 - 84 Y CB 39.790 - 84 Y N 124.933 - 85 I C 177.031 - 85 I HN 8.107 - 85 I CA 59.632 - 85 I CB 37.299 - 85 I N 118.515 - 86 E C 180.269 - 86 E HN 7.001 - 86 E CA 59.199 - 86 E CB 29.137 - 86 E N 121.500 - 87 G C 177.019 - 87 G HN 7.997 - 87 G CA 46.762 - 87 G N 109.492 - 88 W C 178.457 - 88 W HN 8.386 - 88 W CA 62.943 - 88 W N 123.640 - 89 K C 178.984 - 89 K HN 7.497 - 89 K CA 59.429 - 89 K CB 32.222 - 89 K N 118.656 - 90 K C 177.344 - 90 K HN 6.830 - 90 K CA 58.289 - 90 K CB 31.624 - 90 K N 121.286 - 91 L C 177.335 - 91 L HN 8.001 - 91 L CA 58.026 - 91 L CB 41.028 - 91 L N 120.688 - 92 A C 178.871 - 92 A HN 8.353 - 92 A CA 55.266 - 92 A CB 18.831 - 92 A N 117.427 - 93 T C 176.464 - 93 T HN 7.635 - 93 T CA 67.533 - 93 T CB 68.937 - 93 T N 113.004 - 94 D C 179.539 - 94 D HN 8.523 - 94 D CA 57.502 - 94 D CB 40.259 - 94 D N 123.973 - 95 E C 178.967 - 95 E HN 8.796 - 95 E CA 58.770 - 95 E CB 32.751 - 95 E N 121.469 - 96 L C 180.364 - 96 L HN 8.106 - 96 L CA 57.752 - 96 L CB 40.847 - 96 L N 118.924 - 97 E C 179.053 - 97 E HN 7.911 - 97 E CA 59.445 - 97 E CB 29.199 - 97 E N 121.691 - 98 K C 179.055 - 98 K HN 7.864 - 98 K CA 60.621 - 98 K CB 32.561 - 98 K N 119.953 - 99 Y C 180.190 - 99 Y HN 8.704 - 99 Y CA 61.467 - 99 Y CB 38.907 - 99 Y N 120.033 - 100 A C 178.776 - 100 A HN 8.079 - 100 A CA 54.631 - 100 A CB 18.433 - 100 A N 121.019 - 101 K C 175.591 - 101 K HN 7.474 - 101 K CA 55.732 - 101 K CB 32.842 - 101 K N 116.131 - 102 N C 174.245 - 102 N HN 7.893 - 102 N CA 54.352 - 102 N CB 37.145 - 102 N N 115.540 - 103 E C 174.574 - 103 E HN 8.223 - 103 E CA 53.262 - 103 E CB 30.392 - 103 E N 119.839 - 104 P C 176.603 - 104 P CA 63.921 - 104 P CB 31.771 - 105 T C 175.444 - 105 T HN 7.645 - 105 T CA 60.589 - 105 T CB 70.637 - 105 T N 113.660 - 106 L C 179.376 - 106 L CA 58.050 - 106 L CB 41.573 - 106 L N 126.234 - 107 I C 179.696 - 107 I HN 9.602 - 107 I CA 61.765 - 107 I CB 38.032 - 107 I N 119.645 - 108 R C 175.964 - 108 R HN 8.128 - 108 R CA 58.842 - 108 R CB 28.995 - 109 I C 179.322 - 109 I HN 8.313 - 109 I CA 65.265 - 109 I CB 37.654 - 109 I N 121.482 - 110 W C 177.240 - 110 W HN 8.239 - 110 W CA 58.529 - 110 W CB 29.184 - 110 W N 120.032 - 111 G C 174.584 - 111 G HN 7.798 - 111 G CA 47.711 - 111 G N 107.402 - 112 D C 179.149 - 112 D HN 9.132 - 112 D CA 58.106 - 112 D CB 40.957 - 112 D N 121.821 - 113 A C 180.338 - 113 A HN 7.886 - 113 A CA 54.862 - 113 A CB 18.858 - 113 A N 120.694 - 114 L C 179.349 - 114 L HN 8.930 - 114 L CA 57.187 - 114 L CB 42.329 - 114 L N 119.015 - 115 F C 177.361 - 115 F HN 9.943 - 115 F CA 61.628 - 115 F CB 36.798 - 115 F N 122.080 - 116 D C 176.794 - 116 D HN 7.505 - 116 D CA 57.939 - 116 D CB 42.307 - 116 D N 115.338 - 117 I C 176.849 - 117 I HN 6.945 - 117 I CA 63.735 - 117 I CB 39.695 - 117 I N 113.669 - 118 V C 175.338 - 118 V HN 7.768 - 118 V CA 63.786 - 118 V CB 33.492 - 118 V N 114.170 - 119 D C 178.377 - 119 D HN 8.256 - 119 D CA 52.802 - 119 D CB 40.752 - 119 D N 117.140 - 120 K C 177.882 - 120 K HN 8.586 - 120 K CA 58.107 - 120 K CB 31.228 - 120 K N 127.041 - 121 D C 175.278 - 121 D HN 8.069 - 121 D CA 52.884 - 121 D CB 38.856 - 121 D N 115.326 - 122 Q C 174.879 - 122 Q HN 7.624 - 122 Q CA 57.330 - 122 Q CB 26.730 - 122 Q N 113.967 - 123 N C 176.450 - 123 N HN 9.103 - 123 N CA 51.614 - 123 N CB 38.538 - 123 N N 117.276 - 124 G C 172.843 - 124 G HN 9.502 - 124 G CA 46.234 - 124 G N 112.901 - 125 A C 175.565 - 125 A HN 7.849 - 125 A CA 51.467 - 125 A CB 22.635 - 125 A N 121.159 - 126 I C 175.494 - 126 I HN 8.949 - 126 I CA 59.391 - 126 I CB 40.983 - 126 I N 118.873 - 127 T C 175.538 - 127 T HN 8.973 - 127 T CA 59.959 - 127 T CB 71.744 - 127 T N 112.708 - 128 L C 178.890 - 128 L HN 9.026 - 128 L CA 58.091 - 128 L CB 40.429 - 128 L N 122.970 - 129 D C 179.635 - 129 D HN 8.246 - 129 D CA 57.686 - 129 D CB 40.323 - 129 D N 117.445 - 130 E C 178.163 - 130 E HN 7.806 - 130 E CA 59.252 - 130 E CB 29.133 - 130 E N 123.956 - 131 W C 179.610 - 131 W HN 8.555 - 131 W CA 58.810 - 131 W CB 31.874 - 131 W N 121.664 - 132 K C 177.676 - 132 K HN 9.048 - 132 K CA 59.439 - 132 K CB 32.939 - 132 K N 121.149 - 133 A C 181.491 - 133 A HN 7.800 - 133 A CA 55.049 - 133 A CB 17.809 - 133 A N 119.862 - 134 Y C 176.050 - 134 Y HN 8.228 - 134 Y CA 62.388 - 134 Y CB 37.933 - 134 Y N 116.281 - 135 T C 177.989 - 135 T HN 8.047 - 135 T CA 65.908 - 135 T CB 68.425 - 135 T N 108.937 - 136 K C 179.930 - 136 K HN 7.918 - 136 K CA 58.619 - 136 K CB 32.047 - 136 K N 122.071 - 137 A C 179.548 - 137 A HN 7.323 - 137 A CA 54.631 - 137 A CB 18.296 - 137 A N 122.477 - 138 A C 177.257 - 138 A HN 8.431 - 138 A CA 52.935 - 138 A CB 19.298 - 138 A N 116.271 - 139 G C 173.195 - 139 G HN 7.675 - 139 G CA 45.088 - 139 G N 106.442 - 140 I C 173.264 - 140 I HN 6.924 - 140 I CA 62.910 - 140 I CB 40.839 - 140 I N 117.851 - 141 I C 175.104 - 141 I HN 6.381 - 141 I CA 61.458 - 141 I CB 41.002 - 141 I N 114.634 - 142 Q C 175.875 - 142 Q HN 8.386 - 142 Q CA 56.478 - 142 Q CB 30.515 - 142 Q N 123.440 - 143 S C 175.252 - 143 S HN 8.578 - 143 S CA 56.971 - 143 S CB 64.103 - 143 S N 116.991 - 144 S C 175.910 - 144 S HN 8.991 - 144 S CA 62.766 - 144 S CB 64.130 - 144 S N 122.272 - 145 E C 179.089 - 145 E HN 8.941 - 145 E CA 59.712 - 145 E CB 28.616 - 145 E N 120.269 - 146 D C 178.185 - 146 D HN 7.623 - 146 D CA 58.154 - 146 D CB 41.262 - 146 D N 120.118 - 147 C C 176.654 - 147 C HN 7.067 - 147 C CA 62.958 - 147 C CB 28.247 - 147 C N 116.216 - 148 E C 180.028 - 148 E HN 7.675 - 148 E CA 59.123 - 148 E CB 28.542 - 148 E N 115.945 - 149 E C 178.011 - 149 E HN 7.609 - 149 E CA 59.159 - 149 E CB 28.648 - 149 E N 121.632 - 150 T C 176.302 - 150 T HN 7.712 - 150 T CA 66.260 - 150 T CB 69.542 - 150 T N 115.700 - 151 F CA 61.460 - 151 F HN 7.079 - 151 F CB 38.338 - 151 F N 119.982 - 152 R CA 59.217 - 152 R HN 7.693 - 152 R CB 30.816 - 152 R N 119.477 - 154 C CA 60.386 - 154 C HN 7.219 - 154 C CB 28.917 - 154 C N 115.103 - 156 I C 175.927 - 156 I CA 58.648 - 156 I CB 38.191 - 157 D C 177.573 - 157 D HN 8.463 - 157 D CA 54.080 - 157 D CB 41.988 - 157 D N 125.454 - 158 E C 177.448 - 158 E HN 8.772 - 158 E CA 59.327 - 158 E CB 28.973 - 158 E N 119.687 - 159 S C 174.935 - 159 S HN 8.532 - 159 S CA 58.828 - 159 S CB 63.880 - 159 S N 115.624 - 160 G C 172.930 - 160 G HN 8.337 - 160 G CA 44.871 - 160 G N 111.312 - 161 Q C 173.727 - 161 Q HN 8.042 - 161 Q CA 54.742 - 161 Q CB 31.667 - 161 Q N 116.742 - 162 L C 174.836 - 162 L HN 9.155 - 162 L CA 53.637 - 162 L CB 44.813 - 162 L N 125.235 - 163 D C 176.155 - 163 D HN 8.508 - 163 D CA 52.658 - 163 D CB 43.286 - 163 D N 126.329 - 164 V C 178.118 - 164 V HN 8.035 - 164 V CA 64.629 - 164 V CB 31.560 - 164 V N 120.116 - 165 D C 178.145 - 165 D HN 8.586 - 165 D CA 58.142 - 165 D CB 41.000 - 165 D N 127.913 - 166 E C 178.329 - 166 E HN 8.132 - 166 E CA 58.286 - 166 E CB 28.736 - 166 E N 122.659 - 167 M C 178.162 - 167 M HN 8.251 - 167 M CA 57.582 - 167 M CB 32.661 - 167 M N 117.869 - 168 T C 174.724 - 168 T HN 8.139 - 168 T CB 68.444 - 168 T N 114.842 - 169 R C 177.652 - 169 R HN 7.650 - 169 R CA 60.713 - 169 R CB 28.640 - 169 R N 113.706 - 170 Q C 178.689 - 170 Q HN 8.221 - 170 Q CA 57.464 - 170 Q CB 26.911 - 170 Q N 118.243 - 171 H C 178.064 - 171 H HN 8.574 - 171 H CA 57.937 - 171 H CB 29.565 - 171 H N 118.373 - 172 L C 179.772 - 172 L HN 8.562 - 172 L CA 58.922 - 172 L CB 41.813 - 172 L N 121.675 - 173 G C 175.668 - 173 G HN 7.311 - 173 G CA 47.021 - 174 F C 176.293 - 174 F HN 8.918 - 174 F CA 60.782 - 174 F CB 43.029 - 174 F N 121.966 - 175 W C 179.917 - 175 W HN 8.868 - 175 W CA 56.934 - 175 W CB 31.783 - 175 W N 109.381 - 176 Y C 177.759 - 176 Y HN 7.895 - 176 Y CA 57.571 - 176 Y CB 39.067 - 176 Y N 115.511 - 177 T C 174.668 - 177 T HN 8.217 - 177 T CA 62.223 - 177 T CB 70.901 - 177 T N 106.502 - 178 M C 179.358 - 178 M HN 7.627 - 178 M CA 55.958 - 178 M CB 28.658 - 178 M N 113.706 - 180 P C 178.648 - 180 P CA 64.415 - 180 P CB 32.231 - 181 A C 179.228 - 181 A HN 8.654 - 181 A CA 53.854 - 181 A CB 18.878 - 181 A N 119.312 - 182 C C 173.151 - 182 C HN 7.819 - 182 C CA 57.573 - 182 C CB 28.481 - 182 C N 115.913 - 183 E C 176.146 - 183 E HN 6.791 - 183 E CA 57.559 - 183 E CB 30.213 - 183 E N 116.922 - 184 K C 177.244 - 184 K HN 8.940 - 184 K CA 57.514 - 184 K CB 29.539 - 184 K N 110.971 - 185 L C 175.814 - 185 L HN 7.230 - 185 L CA 57.574 - 185 L CB 35.265 - 185 L N 119.509 - 186 Y C 174.792 - 186 Y HN 7.536 - 186 Y CA 56.859 - 186 Y CB 39.555 - 186 Y N 112.881 - 187 G C 175.824 - 187 G HN 7.993 - 187 G CA 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0.848932168125 E -184 0.878635685114 K -185 0.895424008522 L -186 0.873682493056 Y -187 0.841851109559 G -188 0.7935171928 G -189 0.759254115228 A -190 0.737401016053 V - -pH -6.60 diff --git a/train_model/shifts/6442.tab b/train_model/shifts/6442.tab deleted file mode 100644 index a7a304f..0000000 --- a/train_model/shifts/6442.tab +++ /dev/null @@ -1,742 +0,0 @@ - -DATA SEQUENCE SVKIVTSQSE FDSIISQNEL VIVDFFAEWC GPCKRIAPFY EECSKTYTKM -DATA SEQUENCE VFIKVDVDEV SEVTEKENIT SMPTFKVYKN GSSVDTLLGA NDSALKQLIE -DATA SEQUENCE KYAA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 S HN 8.260 - 1 S HA 4.544 - 1 S C 174.000 - 1 S CA 58.080 - 1 S CB 64.090 - 1 S N 115.200 - 2 V HN 8.240 - 2 V HA 4.254 - 2 V C 175.800 - 2 V CA 61.910 - 2 V CB 32.380 - 2 V N 122.400 - 3 K HN 8.510 - 3 K HA 4.414 - 3 K C 175.100 - 3 K CA 55.340 - 3 K CB 33.740 - 3 K CG 24.450 - 3 K N 129.600 - 4 I HN 8.580 - 4 I HA 4.624 - 4 I C 175.900 - 4 I CA 60.540 - 4 I CB 38.390 - 4 I N 126.300 - 5 V HN 8.410 - 5 V HA 4.464 - 5 V C 176.500 - 5 V CA 61.360 - 5 V CB 33.200 - 5 V N 127.800 - 6 T HN 8.690 - 6 T HA 4.564 - 6 T C 173.700 - 6 T CA 61.630 - 6 T CB 69.830 - 6 T N 112.400 - 7 S HN 7.490 - 7 S HA 4.904 - 7 S C 173.700 - 7 S CA 57.260 - 7 S CB 66.550 - 7 S N 112.600 - 8 Q HN 9.480 - 8 Q HA 3.854 - 8 Q C 177.000 - 8 Q CA 58.620 - 8 Q CB 28.270 - 8 Q CG 33.200 - 8 Q N 123.300 - 10 E HN 7.870 - 10 E C 177.700 - 10 E N 123.500 - 11 F HN 7.930 - 11 F HA 3.744 - 11 F C 175.500 - 11 F CA 62.450 - 11 F CB 39.210 - 11 F N 120.500 - 12 D HN 8.850 - 12 D HA 4.254 - 12 D C 179.800 - 12 D CA 56.710 - 12 D CB 40.030 - 12 D N 117.200 - 13 S HN 7.940 - 13 S HA 4.184 - 13 S C 175.700 - 13 S CA 61.360 - 13 S CB 62.450 - 13 S N 116.200 - 14 I HN 7.960 - 14 I HA 3.594 - 14 I CA 64.640 - 14 I CB 37.300 - 14 I N 121.500 - 15 I HN 7.660 - 15 I HA 3.664 - 15 I C 177.000 - 15 I CA 63.550 - 15 I CB 36.750 - 15 I N 117.000 - 16 S HN 7.650 - 16 S HA 4.344 - 16 S C 176.500 - 16 S CA 59.990 - 16 S CB 63.550 - 16 S N 111.200 - 17 Q HN 7.430 - 17 Q HA 4.454 - 17 Q C 175.000 - 17 Q CA 55.890 - 17 Q CB 29.920 - 17 Q CG 34.290 - 17 Q N 117.000 - 18 N HN 7.040 - 18 N HA 5.054 - 18 N C 173.600 - 18 N CA 52.060 - 18 N CB 42.490 - 18 N N 116.200 - 19 E HN 9.010 - 19 E HA 4.074 - 19 E C 176.100 - 19 E CA 59.990 - 19 E CB 29.920 - 19 E CG 35.930 - 19 E N 122.900 - 20 L HN 8.340 - 20 L HA 5.514 - 20 L C 175.400 - 20 L CA 53.700 - 20 L CB 45.500 - 20 L CG 27.450 - 20 L N 118.700 - 21 V HN 8.990 - 21 V HA 5.114 - 21 V C 173.200 - 21 V CA 59.720 - 21 V CB 37.020 - 21 V N 127.300 - 22 I HN 9.340 - 22 I HA 5.564 - 22 I C 171.700 - 22 I CA 58.350 - 22 I CB 41.130 - 22 I N 126.500 - 23 V HN 8.840 - 23 V HA 4.454 - 23 V C 174.100 - 23 V CA 59.990 - 23 V CB 35.110 - 23 V N 124.200 - 24 D HN 7.470 - 24 D HA 4.504 - 24 D C 174.900 - 24 D CA 50.420 - 24 D CB 39.210 - 24 D N 123.100 - 25 F HN 9.100 - 25 F HA 5.184 - 25 F C 173.200 - 25 F CA 57.260 - 25 F CB 38.390 - 25 F N 126.600 - 26 F HN 8.750 - 26 F HA 5.184 - 26 F C 170.800 - 26 F CA 54.250 - 26 F CB 43.310 - 26 F N 121.100 - 27 A HN 7.260 - 27 A HA 4.504 - 27 A C 178.500 - 27 A CA 49.600 - 27 A CB 21.710 - 27 A N 120.300 - 28 E HN 9.610 - 28 E HA 4.154 - 28 E C 176.100 - 28 E CA 58.080 - 28 E CB 29.640 - 28 E CG 35.110 - 28 E N 124.900 - 29 W HN 6.540 - 29 W HA 4.544 - 29 W C 175.800 - 29 W CA 53.430 - 29 W CB 28.820 - 29 W N 110.300 - 30 C HN 6.540 - 30 C HA 4.444 - 30 C CA 58.900 - 30 C CB 28.000 - 30 C N 123.900 - 31 G HA2 4.250 - 31 G HA3 3.910 - 31 G CA 48.780 - 32 P HA 4.304 - 32 P C 178.600 - 32 P CA 66.010 - 32 P CB 32.380 - 32 P CG 27.450 - 33 C HN 7.790 - 33 C HA 4.014 - 33 C C 177.400 - 33 C N 114.900 - 34 K HN 7.800 - 34 K HA 4.084 - 34 K C 179.400 - 34 K CA 58.620 - 34 K CB 31.830 - 34 K CG 24.990 - 34 K N 120.900 - 35 R HN 8.120 - 35 R HA 4.154 - 35 R C 178.100 - 35 R CA 58.900 - 35 R CB 29.920 - 35 R CG 26.910 - 35 R N 118.300 - 36 I HN 7.450 - 36 I HA 4.794 - 36 I C 175.200 - 36 I CA 59.720 - 36 I CB 40.850 - 36 I N 115.200 - 37 A HN 7.290 - 37 A HA 4.274 - 37 A CA 56.710 - 37 A CB 15.420 - 37 A N 125.900 - 38 P HA 4.514 - 38 P C 179.400 - 38 P CA 65.730 - 38 P CB 30.460 - 38 P CG 29.090 - 39 F HN 7.650 - 39 F HA 4.574 - 39 F C 177.900 - 39 F CA 60.540 - 39 F CB 39.210 - 39 F N 120.600 - 40 Y HN 8.570 - 40 Y HA 4.014 - 40 Y C 176.800 - 40 Y CA 62.450 - 40 Y CB 38.390 - 40 Y N 122.600 - 41 E HN 8.040 - 41 E HA 3.684 - 41 E C 179.800 - 41 E CA 58.900 - 41 E CB 28.820 - 41 E CG 35.930 - 41 E N 116.600 - 42 E HN 8.260 - 42 E HA 3.894 - 42 E C 180.200 - 42 E CA 59.440 - 42 E CB 28.820 - 42 E CG 35.660 - 42 E N 122.500 - 43 C HN 8.270 - 43 C HA 4.004 - 43 C C 176.300 - 43 C CA 64.090 - 43 C CB 26.910 - 43 C N 117.600 - 44 S HN 7.230 - 44 S HA 3.684 - 44 S C 174.600 - 44 S CA 61.080 - 44 S CB 61.910 - 44 S N 118.500 - 45 K HN 6.610 - 45 K HA 4.014 - 45 K C 177.100 - 45 K CA 56.980 - 45 K CB 32.650 - 45 K CG 24.990 - 45 K N 118.600 - 46 T HN 7.140 - 46 T HA 4.024 - 46 T CA 64.090 - 46 T CB 69.830 - 46 T N 114.200 - 47 Y HN 7.870 - 47 Y HA 4.974 - 47 Y C 176.600 - 47 Y CA 57.530 - 47 Y CB 35.660 - 47 Y N 123.400 - 48 T HN 7.190 - 48 T HA 4.374 - 48 T C 176.300 - 48 T CA 63.270 - 48 T CB 68.470 - 48 T N 107.700 - 49 K HN 8.730 - 49 K HA 4.364 - 49 K C 175.100 - 49 K CA 57.800 - 49 K CB 32.650 - 49 K CG 25.540 - 49 K N 120.700 - 50 M HN 7.810 - 50 M HA 4.624 - 50 M C 173.200 - 50 M CA 53.700 - 50 M CB 38.120 - 50 M CG 31.280 - 50 M N 118.800 - 51 V HN 8.180 - 51 V HA 4.304 - 51 V C 174.800 - 51 V CA 61.910 - 51 V CB 32.380 - 51 V N 126.100 - 52 F HN 9.520 - 52 F HA 5.224 - 52 F C 175.900 - 52 F CA 55.620 - 52 F CB 40.310 - 52 F N 128.900 - 53 I HN 8.990 - 53 I HA 5.744 - 53 I C 176.900 - 53 I CA 58.620 - 53 I CB 42.220 - 53 I N 114.500 - 54 K HN 8.990 - 54 K HA 5.374 - 54 K C 172.800 - 54 K CA 55.070 - 54 K CB 36.480 - 54 K CG 24.720 - 54 K N 122.900 - 55 V HN 8.710 - 55 V HA 4.304 - 55 V C 172.000 - 55 V CA 61.080 - 55 V CB 36.200 - 55 V N 121.300 - 56 D HN 9.110 - 56 D HA 3.714 - 56 D C 177.900 - 56 D CA 52.060 - 56 D CB 40.310 - 56 D N 129.300 - 57 V HN 8.570 - 57 V HA 3.794 - 57 V C 177.900 - 57 V CA 62.730 - 57 V CB 31.010 - 57 V N 120.200 - 58 D HN 8.510 - 58 D HA 4.704 - 58 D C 179.500 - 58 D CA 55.620 - 58 D CB 41.130 - 58 D N 119.500 - 59 E HN 7.700 - 59 E HA 4.344 - 59 E C 177.200 - 59 E CA 56.980 - 59 E CB 31.010 - 59 E CG 35.660 - 59 E N 120.500 - 60 V HN 7.710 - 60 V HA 4.534 - 60 V C 176.400 - 60 V CA 58.900 - 60 V CB 28.820 - 60 V N 120.700 - 61 S HN 7.850 - 61 S HA 4.154 - 61 S C 176.700 - 61 S CA 61.910 - 61 S CB 62.460 - 61 S N 118.700 - 62 E HN 9.620 - 62 E HA 4.194 - 62 E C 179.800 - 62 E CA 59.720 - 62 E CB 29.640 - 62 E CG 36.480 - 62 E N 121.400 - 63 V HN 7.110 - 63 V HA 3.734 - 63 V CA 64.910 - 63 V CB 31.010 - 63 V N 118.100 - 64 T HN 7.660 - 64 T HA 3.334 - 64 T C 175.900 - 64 T CA 66.280 - 64 T CB 67.650 - 64 T N 116.900 - 65 E HN 7.820 - 65 E HA 4.154 - 65 E C 179.600 - 65 E CA 58.620 - 65 E CB 29.640 - 65 E CG 35.930 - 65 E N 117.900 - 66 K HN 7.710 - 66 K HA 4.134 - 66 K C 178.400 - 66 K CA 58.900 - 66 K CB 31.830 - 66 K CG 24.450 - 66 K N 120.800 - 67 E HN 8.200 - 67 E HA 4.274 - 67 E C 175.200 - 67 E CA 54.800 - 67 E CB 28.550 - 67 E CG 36.750 - 67 E N 113.800 - 68 N HN 7.600 - 68 N HA 4.304 - 68 N C 173.700 - 68 N CA 53.430 - 68 N CB 36.750 - 68 N N 116.800 - 69 I HN 7.880 - 69 I HA 4.174 - 69 I C 177.200 - 69 I CA 58.350 - 69 I CB 34.290 - 69 I N 118.500 - 70 T HN 8.700 - 70 T HA 4.494 - 70 T C 173.900 - 70 T CA 60.810 - 70 T CB 70.380 - 70 T N 117.800 - 71 S HN 7.700 - 71 S HA 4.664 - 71 S C 173.000 - 71 S CA 58.080 - 71 S CB 63.550 - 71 S N 116.600 - 72 M HN 8.690 - 72 M HA 5.004 - 72 M CA 53.430 - 72 M CB 33.470 - 72 M CG 31.830 - 72 M N 120.700 - 73 P HA 5.094 - 73 P CA 63.000 - 73 P CB 33.470 - 74 T HN 8.340 - 74 T HA 4.964 - 74 T C 171.700 - 74 T CA 63.000 - 74 T CB 72.300 - 74 T N 118.100 - 75 F HN 9.650 - 75 F HA 6.354 - 75 F C 176.100 - 75 F CA 55.340 - 75 F CB 41.130 - 75 F N 124.800 - 76 K HN 8.850 - 76 K HA 5.534 - 76 K C 174.500 - 76 K CA 55.070 - 76 K CB 37.570 - 76 K N 119.800 - 77 V HN 7.980 - 77 V HA 4.844 - 77 V C 174.300 - 77 V CA 60.810 - 77 V CB 33.470 - 77 V N 120.700 - 78 Y HN 9.860 - 78 Y HA 4.924 - 78 Y C 173.900 - 78 Y CA 56.440 - 78 Y CB 40.580 - 78 Y N 128.100 - 79 K HN 8.670 - 79 K HA 5.674 - 79 K C 177.000 - 79 K CA 53.430 - 79 K CB 36.200 - 79 K CG 25.270 - 79 K N 121.900 - 80 N HN 10.130 - 80 N HA 4.644 - 80 N C 176.200 - 80 N CA 54.520 - 80 N CB 37.570 - 80 N N 125.400 - 81 G HN 9.500 - 81 G HA2 4.220 - 81 G HA3 3.540 - 81 G C 174.200 - 81 G CA 45.230 - 81 G N 104.700 - 82 S HN 7.620 - 82 S HA 5.054 - 82 S C 172.900 - 82 S CA 56.980 - 82 S CB 65.460 - 82 S N 114.400 - 83 S HN 9.110 - 83 S HA 4.154 - 83 S C 176.300 - 83 S CA 57.800 - 83 S CB 62.450 - 83 S N 120.200 - 84 V HN 8.940 - 84 V HA 4.654 - 84 V C 175.150 - 84 V CA 60.260 - 84 V CB 34.020 - 84 V N 118.100 - 85 D HN 7.490 - 85 D HA 4.834 - 85 D C 175.100 - 85 D CA 54.250 - 85 D CB 46.870 - 85 D N 122.000 - 86 T HN 8.550 - 86 T HA 5.344 - 86 T C 172.500 - 86 T CA 61.630 - 86 T CB 72.570 - 86 T N 116.200 - 87 L HN 9.750 - 87 L HA 4.834 - 87 L CA 53.980 - 87 L CB 46.870 - 87 L CG 27.450 - 87 L N 129.400 - 88 L HN 8.880 - 88 L HA 4.964 - 88 L C 177.600 - 88 L CA 53.980 - 88 L CB 41.950 - 88 L CG 27.450 - 88 L N 128.300 - 89 G HN 8.050 - 89 G HA2 4.350 - 89 G HA3 3.690 - 89 G C 172.600 - 89 G CA 44.440 - 89 G N 110.000 - 90 A HN 8.410 - 90 A HA 4.514 - 90 A C 175.500 - 90 A CA 50.700 - 90 A CB 18.980 - 90 A N 120.100 - 91 N HN 7.610 - 91 N HA 4.864 - 91 N C 174.700 - 91 N CA 52.340 - 91 N CB 39.210 - 91 N N 120.900 - 92 D HN 8.800 - 92 D HA 3.834 - 92 D C 177.200 - 92 D CA 57.530 - 92 D CB 38.120 - 92 D N 125.700 - 93 S HN 8.110 - 93 S HA 4.174 - 93 S C 177.100 - 93 S CA 61.360 - 93 S CB 62.450 - 93 S N 115.100 - 94 A HN 7.910 - 94 A HA 4.174 - 94 A C 180.300 - 94 A CA 53.980 - 94 A CB 18.430 - 94 A N 124.600 - 95 L HN 8.170 - 95 L HA 3.894 - 95 L C 177.300 - 95 L CA 57.530 - 95 L CB 40.580 - 95 L CG 26.360 - 95 L N 121.700 - 96 K HN 8.370 - 96 K HA 3.894 - 96 K C 177.600 - 96 K CA 59.170 - 96 K CB 32.380 - 96 K CG 24.720 - 96 K N 119.600 - 97 Q HN 7.790 - 97 Q HA 4.044 - 97 Q C 178.300 - 97 Q CA 58.900 - 97 Q CB 28.550 - 97 Q CG 34.020 - 97 Q N 115.700 - 98 L HN 7.810 - 98 L HA 4.194 - 98 L C 177.300 - 98 L CA 57.800 - 98 L CB 41.670 - 98 L CG 26.910 - 98 L N 122.000 - 99 I HN 8.000 - 99 I HA 3.264 - 99 I C 179.100 - 99 I CA 65.780 - 99 I CB 38.390 - 99 I N 116.800 - 100 E HN 8.470 - 100 E HA 3.644 - 100 E C 177.600 - 100 E CA 59.490 - 100 E CB 28.820 - 100 E CG 37.840 - 100 E N 117.300 - 101 K HN 7.580 - 101 K HA 3.844 - 101 K C 177.200 - 101 K CA 58.900 - 101 K CB 32.380 - 101 K CG 29.090 - 101 K N 119.500 - 102 Y HN 7.010 - 102 Y HA 4.554 - 102 Y C 176.300 - 102 Y CA 59.170 - 102 Y CB 41.130 - 102 Y N 112.700 - 103 A HN 8.660 - 103 A HA 4.584 - 103 A C 175.300 - 103 A CA 51.520 - 103 A CB 20.350 - 103 A N 120.500 - 104 A HN 7.550 - 104 A HA 4.354 - 104 A CA 54.250 - 104 A CB 19.800 - 104 A N 126.600 - -S2 -1 0.513511032975 S -2 0.570467280138 V -3 0.688110120417 K -4 0.736478401465 I -5 0.758653548085 V -6 0.780612904605 T -7 0.828428504132 S -8 0.866196106278 Q -10 0.906264180523 E -11 0.908755606779 F -12 0.903178982583 D -13 0.882089166084 S -14 0.871117775484 I -15 0.854866091909 I -16 0.847808032731 S -17 0.836515193986 Q -18 0.851253353591 N -19 0.878131143722 E -20 0.915986311541 L -21 0.933438933254 V -22 0.929250604294 I -23 0.900383389817 V -24 0.887479923788 D -25 0.890309238133 F -26 0.905605467706 F -27 0.9031225837 A -28 0.88177492187 E -29 0.874439150811 W -30 0.862476751475 C -31 0.874251036712 G -32 0.873502140161 P -33 0.882109638913 C -34 0.874416544379 K -35 0.877094629275 R -36 0.88237606744 I -37 0.889819740777 A -38 0.882976171941 P -39 0.88158222683 F -40 0.88962868926 Y -41 0.908674944468 E -42 0.916409381319 E -43 0.907245143434 C -44 0.87816199858 S -45 0.834843974941 K -46 0.80756732248 T -47 0.787850633139 Y -48 0.80293000294 T -49 0.805321108081 K -50 0.82980762677 M -51 0.85060174121 V -52 0.892076246637 F -53 0.91925567842 I -54 0.925632676849 K -55 0.906403983153 V -56 0.890345007734 D -57 0.852476020064 V -58 0.842407312737 D -59 0.827891732709 E -60 0.855034614595 V -61 0.873258042579 S -62 0.900664812973 E -63 0.907583011642 V -64 0.907921374326 T -65 0.884931019951 E -66 0.851821243611 K -67 0.823287564153 E -68 0.805881339196 N -69 0.788827053738 I -70 0.766394675557 T -71 0.771335604048 S -72 0.803627687381 M -73 0.860806774596 P -74 0.900714974341 T -75 0.920357270414 F -76 0.917029416681 K -77 0.909330161067 V -78 0.899335627455 Y -79 0.884068218188 K -80 0.854259969548 N -81 0.828275857021 G -82 0.827843866516 S -83 0.833105863415 S -84 0.851501384011 V -85 0.856671745473 D -86 0.874698873591 T -87 0.866755909925 L -88 0.851492908106 L -89 0.822061249874 G -90 0.832097042158 A -91 0.849701801374 N -92 0.883623584877 D -93 0.866676798585 S -94 0.842667075866 A -95 0.829325805983 L -96 0.832419912558 K -97 0.857987937968 Q -98 0.874387213674 L -99 0.899617375224 I -100 0.894835968576 E -101 0.876957822296 K -102 0.850195728156 Y -103 0.833599024656 A -104 0.827159803266 A - -pH -7.00 diff --git a/train_model/shifts/6452.tab b/train_model/shifts/6452.tab deleted file mode 100644 index c5560fd..0000000 --- a/train_model/shifts/6452.tab +++ /dev/null @@ -1,590 +0,0 @@ -REMARK 1 M HN 8.320 13.250 6.999 -REMARK 1 M N 120.540 13.250 6.999 -REMARK 1 M CA 55.290 13.250 6.999 -REMARK 1 M HA 4.700 13.250 6.999 -REMARK 1 M C 176.320 13.250 6.999 -REMARK 1 M CB 34.610 13.250 6.999 -REMARK 1 M CG 32.170 13.250 6.999 -REMARK 2 T HN 8.530 12.697 6.999 -REMARK 2 T N 116.550 12.697 6.999 -REMARK 2 T CA 61.490 12.697 6.999 -REMARK 2 T HA 4.530 12.697 6.999 -REMARK 2 T C 174.270 12.697 6.999 -REMARK 2 T CB 70.370 12.697 6.999 -REMARK 3 T HN 8.230 12.253 6.999 -REMARK 3 T N 116.060 12.253 6.999 -REMARK 3 T CA 60.390 12.253 6.999 -REMARK 3 T HA 5.340 12.253 6.999 -REMARK 3 T C 174.080 12.253 6.999 -REMARK 3 T CB 71.530 12.253 6.999 -REMARK 4 Q HN 8.880 11.957 6.999 -REMARK 4 Q N 120.430 11.957 6.999 -REMARK 4 Q CA 54.470 11.957 6.999 -REMARK 4 Q HA 4.630 11.957 6.999 -REMARK 4 Q C 173.530 11.957 6.999 -REMARK 4 Q CB 32.840 11.957 6.999 -REMARK 4 Q CG 33.330 11.957 6.999 -REMARK 5 Q HN 8.620 11.687 6.999 -REMARK 5 Q N 122.700 11.687 6.999 -REMARK 5 Q CA 55.060 11.687 6.999 -REMARK 5 Q HA 5.030 11.687 6.999 -REMARK 5 Q C 175.430 11.687 6.999 -REMARK 5 Q CB 30.300 11.687 6.999 -REMARK 5 Q CG 34.170 11.687 6.999 -REMARK 6 I HN 9.250 11.400 6.999 -REMARK 6 I N 127.840 11.400 6.999 -REMARK 6 I CA 59.750 11.400 6.999 -REMARK 6 I HA 4.320 11.400 6.999 -REMARK 6 I C 173.370 11.400 6.999 -REMARK 6 I CB 42.610 11.400 6.999 -REMARK 72 G HN 7.710 11.567 6.999 -REMARK 72 G N 104.630 11.567 6.999 -REMARK 72 G CA 45.410 11.567 6.999 -REMARK 72 G HA2 4.150 11.567 6.999 -REMARK 72 G HA3 3.840 11.567 6.999 -REMARK 72 G C 174.170 11.567 6.999 -REMARK 73 C HN 7.470 12.087 6.999 -REMARK 73 C N 121.090 12.087 6.999 -REMARK 73 C CA 59.770 12.087 6.999 -REMARK 73 C HA 4.650 12.087 6.999 -REMARK 73 C C 175.060 12.087 6.999 -REMARK 73 C CB 27.260 12.087 6.999 -REMARK 74 T HN 8.560 11.710 6.999 -REMARK 74 T N 116.510 11.710 6.999 -REMARK 74 T CA 62.610 11.710 6.999 -REMARK 74 T HA 4.450 11.710 6.999 -REMARK 74 T C 174.810 11.710 6.999 -REMARK 74 T CB 69.560 11.710 6.999 - -DATA SEQUENCE MTTQQIDLQG PGPWGFRLVG GKDFEQPLAI SRVTPGSKAA LANLCIGDVI -DATA SEQUENCE TAIDGENTSN MTHLEAQNRI KGCTDNLTLT VARSEH - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 7 D HN 8.450 - 7 D N 126.990 - 7 D CA 53.160 - 7 D HA 5.230 - 7 D C 175.050 - 7 D CB 42.770 - 8 L HN 9.040 - 8 L N 123.880 - 8 L CA 53.920 - 8 L HA 4.590 - 8 L C 175.500 - 8 L CB 43.540 - 9 Q HN 8.680 - 9 Q N 123.590 - 9 Q CA 55.580 - 9 Q HA 4.600 - 9 Q C 176.850 - 9 Q CB 29.870 - 9 Q CG 34.000 - 10 G HN 8.580 - 10 G N 113.090 - 10 G CA 45.190 - 10 G HA2 3.960 - 10 G HA3 3.910 - 11 P CA 62.280 - 11 P C 176.500 - 11 P CB 35.210 - 12 G HN 7.940 - 12 G N 107.170 - 12 G HA2 2.490 - 12 G HA3 2.340 - 13 P CA 63.190 - 13 P HA 4.040 - 13 P C 177.520 - 13 P CB 32.100 - 14 W HN 8.070 - 14 W N 120.830 - 14 W HA 4.760 - 14 W C 176.470 - 15 G HN 8.240 - 15 G N 102.970 - 15 G CA 45.710 - 15 G HA2 4.730 - 15 G HA3 3.870 - 15 G C 173.370 - 16 F HN 7.050 - 16 F N 112.230 - 16 F CA 54.680 - 16 F HA 5.840 - 16 F C 173.770 - 16 F CB 42.300 - 17 R HN 8.250 - 17 R N 119.690 - 17 R CA 54.140 - 17 R HA 4.830 - 17 R C 175.240 - 17 R CB 34.150 - 18 L HN 8.810 - 18 L N 122.540 - 18 L CA 53.710 - 18 L HA 5.500 - 18 L C 177.000 - 18 L CB 46.300 - 19 V HN 9.310 - 19 V N 118.550 - 19 V CA 59.980 - 19 V HA 4.480 - 19 V C 173.840 - 19 V CB 35.990 - 20 G HN 8.020 - 20 G N 107.000 - 20 G CA 44.620 - 20 G HA2 4.620 - 20 G HA3 3.270 - 20 G C 173.230 - 21 G HN 7.740 - 21 G N 104.100 - 21 G CA 43.460 - 21 G HA2 4.910 - 21 G HA3 4.090 - 21 G C 176.350 - 22 K HN 8.850 - 22 K N 122.530 - 22 K CA 59.700 - 22 K HA 4.240 - 22 K C 178.580 - 22 K CB 32.790 - 23 D HN 10.830 - 23 D N 113.740 - 23 D CA 54.200 - 23 D HA 4.290 - 23 D C 176.110 - 23 D CB 36.700 - 24 F HN 7.830 - 24 F N 118.230 - 24 F CA 58.050 - 24 F HA 4.520 - 24 F C 174.360 - 24 F CB 40.700 - 25 E HN 8.080 - 25 E N 116.540 - 25 E CA 57.290 - 25 E HA 4.000 - 25 E C 174.950 - 25 E CB 27.620 - 25 E CG 36.490 - 26 Q HN 7.350 - 26 Q N 115.130 - 26 Q CA 52.820 - 26 Q HA 4.950 - 26 Q CB 32.580 - 27 P CA 62.590 - 27 P HA 4.300 - 27 P C 175.310 - 28 L HN 8.210 - 28 L N 123.940 - 28 L CA 54.840 - 28 L HA 4.750 - 28 L C 175.460 - 28 L CB 42.610 - 29 A HN 8.950 - 29 A N 127.230 - 29 A CA 50.070 - 29 A HA 5.460 - 29 A C 176.460 - 29 A CB 23.390 - 30 I HN 8.490 - 30 I N 119.060 - 30 I CA 60.660 - 30 I HA 4.520 - 30 I C 177.850 - 31 S HN 9.380 - 31 S N 124.420 - 31 S CA 58.200 - 31 S HA 4.600 - 31 S C 174.450 - 31 S CB 64.940 - 32 R HN 7.280 - 32 R N 121.670 - 32 R CA 56.590 - 32 R HA 4.340 - 32 R C 173.920 - 32 R CB 34.450 - 33 V HN 8.290 - 33 V N 123.310 - 33 V CA 61.720 - 33 V HA 4.650 - 33 V C 175.710 - 33 V CB 35.120 - 34 T HN 9.330 - 34 T N 127.870 - 34 T CA 61.430 - 34 T HA 4.480 - 34 T CB 70.090 - 35 P CA 64.410 - 35 P HA 4.340 - 35 P C 177.650 - 35 P CB 31.750 - 35 P CG 27.890 - 36 G HN 8.870 - 36 G N 111.630 - 36 G CA 45.540 - 36 G HA2 4.130 - 36 G HA3 3.660 - 36 G C 173.130 - 37 S HN 7.530 - 37 S N 113.960 - 37 S CA 57.880 - 37 S HA 4.440 - 37 S C 174.620 - 37 S CB 66.880 - 38 K HN 9.100 - 38 K N 119.540 - 38 K CA 60.500 - 38 K HA 4.100 - 38 K C 179.690 - 38 K CB 32.720 - 39 A HN 8.510 - 39 A N 119.640 - 39 A CA 55.400 - 39 A HA 4.000 - 39 A C 177.840 - 39 A CB 20.130 - 40 A HN 7.610 - 40 A N 121.100 - 40 A CA 55.040 - 40 A HA 4.090 - 40 A C 182.550 - 40 A CB 18.370 - 41 L HN 8.480 - 41 L N 120.790 - 41 L CA 57.290 - 41 L HA 4.120 - 41 L C 178.080 - 41 L CB 41.380 - 41 L CG 27.680 - 42 A HN 7.390 - 42 A N 120.230 - 42 A CA 51.800 - 42 A HA 4.390 - 42 A C 176.000 - 42 A CB 19.320 - 43 N HN 7.930 - 43 N N 112.000 - 43 N CA 54.690 - 43 N HA 4.260 - 43 N C 174.990 - 43 N CB 37.300 - 44 L HN 7.520 - 44 L N 117.380 - 44 L CA 55.660 - 44 L HA 4.100 - 44 L C 175.920 - 44 L CB 42.280 - 45 C HN 8.590 - 45 C N 119.710 - 45 C CA 57.680 - 45 C HA 4.640 - 45 C C 174.100 - 45 C CB 31.250 - 46 I HN 8.360 - 46 I N 121.420 - 46 I CA 64.070 - 46 I HA 3.320 - 46 I C 177.580 - 46 I CB 37.680 - 47 G HN 9.030 - 47 G N 116.480 - 47 G CA 44.530 - 47 G HA2 4.360 - 47 G HA3 3.440 - 47 G C 174.550 - 48 D HN 7.900 - 48 D N 123.830 - 48 D CA 56.120 - 48 D HA 4.450 - 48 D C 175.120 - 48 D CB 40.950 - 49 V HN 8.260 - 49 V N 123.560 - 49 V HA 4.530 - 49 V C 176.160 - 49 V CB 33.690 - 50 I HN 8.700 - 50 I N 126.920 - 50 I CA 59.180 - 50 I HA 4.570 - 50 I C 176.280 - 50 I CB 37.270 - 51 T HN 8.850 - 51 T N 121.300 - 51 T CA 63.120 - 51 T HA 4.250 - 51 T C 176.250 - 51 T CB 68.370 - 52 A HN 7.690 - 52 A N 122.790 - 52 A CA 52.870 - 52 A HA 5.170 - 52 A C 175.330 - 52 A CB 21.160 - 53 I HN 8.240 - 53 I N 119.120 - 53 I CA 60.460 - 53 I HA 4.250 - 53 I C 175.660 - 53 I CB 41.800 - 54 D HN 9.700 - 54 D N 130.410 - 54 D CA 55.360 - 54 D HA 4.270 - 54 D C 175.840 - 54 D CB 39.740 - 55 G HN 8.440 - 55 G N 102.480 - 55 G CA 45.320 - 55 G HA2 4.100 - 55 G HA3 3.460 - 55 G C 173.680 - 56 E HN 7.960 - 56 E N 123.300 - 56 E CA 54.950 - 56 E HA 4.480 - 56 E C 175.380 - 56 E CB 30.550 - 56 E CG 35.630 - 57 N HN 8.730 - 57 N N 125.660 - 57 N CA 54.320 - 57 N HA 4.950 - 57 N C 177.640 - 57 N CB 39.160 - 58 T HN 8.150 - 58 T N 114.820 - 58 T CA 61.920 - 58 T HA 4.320 - 58 T C 177.980 - 58 T CB 69.830 - 59 S HN 8.610 - 59 S N 119.410 - 59 S C 174.540 - 60 N HN 8.170 - 60 N N 116.590 - 60 N CA 52.340 - 60 N HA 5.040 - 60 N C 174.850 - 60 N CB 39.600 - 61 M HN 7.770 - 61 M N 119.700 - 61 M CA 56.340 - 61 M HA 4.750 - 61 M C 177.440 - 61 M CB 34.490 - 61 M CG 33.500 - 62 T HN 8.830 - 62 T N 114.510 - 62 T CA 61.710 - 62 T HA 4.490 - 62 T C 174.460 - 62 T CB 71.130 - 63 H HN 10.370 - 63 H N 122.470 - 63 H CA 61.710 - 63 H HA 4.090 - 63 H C 177.010 - 63 H CB 29.160 - 64 L HN 9.000 - 64 L N 118.310 - 64 L CA 57.780 - 64 L HA 4.130 - 64 L C 178.770 - 64 L CB 42.380 - 64 L CG 27.010 - 65 E HN 7.730 - 65 E N 118.840 - 65 E CA 59.480 - 65 E HA 3.960 - 65 E C 179.850 - 65 E CB 29.830 - 65 E CG 37.160 - 66 A HN 8.190 - 66 A N 121.650 - 66 A CA 55.530 - 66 A HA 4.030 - 66 A C 179.290 - 66 A CB 19.520 - 67 Q HN 8.260 - 67 Q N 116.530 - 67 Q CA 59.300 - 67 Q HA 3.850 - 67 Q C 179.410 - 67 Q CB 29.000 - 67 Q CG 33.950 - 68 N HN 8.800 - 68 N N 118.540 - 68 N CA 55.590 - 68 N HA 4.500 - 68 N C 178.740 - 68 N CB 37.570 - 69 R HN 8.170 - 69 R N 122.240 - 69 R CA 58.190 - 69 R HA 4.140 - 69 R C 179.060 - 69 R CB 29.900 - 70 I HN 7.860 - 70 I N 118.550 - 70 I CA 65.120 - 70 I HA 3.750 - 70 I C 178.370 - 70 I CB 38.330 - 71 K HN 8.310 - 71 K N 119.610 - 71 K CA 58.870 - 71 K HA 4.250 - 71 K C 178.100 - 71 K CB 32.740 - 75 D HN 8.420 - 75 D N 121.670 - 75 D CA 55.500 - 75 D HA 4.680 - 75 D C 175.510 - 75 D CB 41.680 - 76 N HN 8.220 - 76 N N 117.940 - 76 N CA 53.400 - 76 N HA 5.090 - 76 N C 172.580 - 77 L HN 8.430 - 77 L N 125.050 - 77 L HA 4.600 - 77 L C 174.270 - 77 L CB 43.450 - 78 T HN 8.630 - 78 T N 123.060 - 78 T CA 61.370 - 78 T HA 5.170 - 78 T C 174.230 - 78 T CB 70.210 - 79 L HN 9.180 - 79 L N 127.340 - 79 L CA 52.870 - 79 L HA 4.960 - 79 L C 175.560 - 79 L CB 45.460 - 80 T HN 8.410 - 80 T N 120.190 - 80 T CA 62.750 - 80 T HA 4.890 - 80 T C 173.970 - 80 T CB 68.590 - 81 V HN 8.940 - 81 V N 123.080 - 81 V CA 59.180 - 81 V HA 5.350 - 81 V C 174.320 - 81 V CB 35.490 - 82 A HN 9.570 - 82 A N 128.100 - 82 A CA 50.420 - 82 A HA 5.130 - 82 A C 176.190 - 82 A CB 21.260 - 83 R HN 8.550 - 83 R N 123.010 - 83 R CA 55.080 - 83 R HA 4.650 - 83 R C 175.550 - 83 R CB 33.530 - 83 R CG 27.290 - 84 S HN 8.670 - 84 S N 119.410 - 84 S CA 58.230 - 84 S HA 4.570 - 84 S C 174.580 - 84 S CB 64.190 - 85 E HN 8.500 - 85 E N 123.620 - 85 E CA 56.820 - 85 E HA 4.210 - 85 E C 176.080 - 85 E CB 30.570 - 86 H HN 8.430 - 86 H N 119.860 - -S2 -7 0.787171519277 D -8 0.784137206207 L -9 0.779827756507 Q -10 0.811267183027 G -11 0.843602727302 P -12 0.860039114113 G -13 0.800591773865 P -14 0.798541912405 W -15 0.816778863751 G -16 0.894317381394 F -17 0.904994630738 R -18 0.903821315548 L -19 0.894910553103 V -20 0.887042028875 G -21 0.882590520612 G -22 0.863749056885 K -23 0.847635859766 D -24 0.82702325793 F -25 0.825366118809 E -26 0.823354551905 Q -27 0.83748913777 P -28 0.84766700819 L -29 0.857685849742 A -30 0.817311256728 I -31 0.778109654112 S -32 0.761015652553 R -33 0.768544125699 V -34 0.776734486114 T -35 0.741251759294 P -36 0.754199262807 G -37 0.776256110743 S -38 0.848386293979 K -39 0.862026199692 A -40 0.863742251204 A -41 0.834416452917 L -42 0.819768672042 A -43 0.795377043782 N -44 0.794145716932 L -45 0.795516230273 C -46 0.823626193588 I -47 0.837803824161 G -48 0.848751350132 D -49 0.838638760089 V -50 0.841718513514 I -51 0.834913732125 T -52 0.842441410605 A -53 0.81933159171 I -54 0.807591168561 D -55 0.772930699388 G -56 0.760436594875 E -57 0.736514016228 N -58 0.724710886328 T -59 0.703889311024 S -60 0.693726221128 N -61 0.734720764385 M -62 0.796998432387 T -63 0.88293100761 H -64 0.89410117859 L -65 0.902141629169 E -66 0.891496734239 A -67 0.88885305476 Q -68 0.878764698676 N -69 0.865967705015 R -70 0.856426196084 I -71 0.832686695176 K -75 0.784047480839 D -76 0.808711520196 N -77 0.839770243097 L -78 0.866519121059 T -79 0.887779001729 L -80 0.898397922176 T -81 0.905715063445 V -82 0.871559528436 A -83 0.767388105898 R -84 0.611818697437 S -85 0.453516973723 E -86 0.386488005636 H - -pH -6.00 diff --git a/train_model/shifts/6455.tab b/train_model/shifts/6455.tab deleted file mode 100644 index 90198af..0000000 --- a/train_model/shifts/6455.tab +++ /dev/null @@ -1,325 +0,0 @@ - -DATA SEQUENCE TTccPSIVAR SNFNVcRLPG TPEALcATYT GcIIIPGATc PGDYAN - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 T CA 61.675 - 1 T CB 69.160 - 1 T C 170.510 - 1 T HA 4.350 - 2 T CA 61.487 - 2 T CB 70.316 - 2 T C 174.495 - 2 T HN 8.770 - 2 T HA 5.112 - 2 T N 122.166 - 3 c CA 54.056 - 3 c CB 41.759 - 3 c C 174.444 - 3 c HN 9.150 - 3 c HA 4.909 - 3 c N 126.030 - 4 c CA 53.725 - 4 c CB 45.154 - 4 c C 173.538 - 4 c HN 9.062 - 4 c HA 5.403 - 4 c N 123.167 - 5 P CA 64.178 - 5 P CB 31.911 - 5 P CG 26.814 - 5 P C 174.920 - 5 P HA 4.497 - 6 S CA 56.788 - 6 S CB 66.586 - 6 S C 174.896 - 6 S HN 7.042 - 6 S HA 4.742 - 6 S N 110.497 - 7 I CA 64.239 - 7 I CB 38.283 - 7 I C 178.188 - 7 I HN 9.241 - 7 I HA 4.063 - 7 I N 122.581 - 8 V CA 66.409 - 8 V CB 32.146 - 8 V C 177.549 - 8 V HN 7.713 - 8 V HA 3.722 - 8 V N 122.783 - 9 A CA 55.743 - 9 A CB 19.743 - 9 A C 179.453 - 9 A HN 8.109 - 9 A HA 4.437 - 9 A N 123.980 - 10 R CA 57.691 - 10 R CB 27.960 - 10 R CG 25.165 - 10 R C 178.073 - 10 R HN 7.845 - 10 R HA 4.533 - 10 R N 117.211 - 11 S CA 62.397 - 11 S CB 62.778 - 11 S C 177.052 - 11 S HN 8.459 - 11 S HA 4.340 - 11 S N 116.536 - 12 N CA 56.107 - 12 N CB 38.202 - 12 N C 178.114 - 12 N HN 8.585 - 12 N HA 4.488 - 12 N N 120.189 - 13 F CA 63.437 - 13 F CB 39.011 - 13 F C 176.873 - 13 F HN 9.354 - 13 F HA 3.897 - 13 F N 125.881 - 14 N CA 55.907 - 14 N CB 37.595 - 14 N C 178.791 - 14 N HN 8.834 - 14 N HA 4.361 - 14 N N 119.798 - 15 V CA 66.972 - 15 V CB 31.801 - 15 V C 177.736 - 15 V HN 8.261 - 15 V HA 3.647 - 15 V N 120.515 - 16 c CA 59.054 - 16 c CB 38.232 - 16 c C 175.743 - 16 c HN 8.196 - 16 c HA 4.041 - 16 c N 119.462 - 17 R CA 56.497 - 17 R CB 29.954 - 17 R CG 27.302 - 17 R C 179.070 - 17 R HN 7.850 - 17 R HA 3.999 - 17 R N 117.003 - 18 L CA 60.158 - 18 L CB 39.354 - 18 L HN 7.672 - 18 L HA 4.169 - 18 L N 123.052 - 19 P CA 64.094 - 19 P CB 31.660 - 19 P CG 27.778 - 19 P C 176.609 - 19 P HA 4.619 - 20 G CA 44.563 - 20 G C 173.550 - 20 G HN 8.272 - 20 G HA3 3.602 - 20 G HA2 4.371 - 20 G N 105.529 - 21 T CA 60.853 - 21 T HN 7.005 - 21 T HA 4.088 - 21 T N 118.833 - 22 P CA 63.969 - 22 P CB 32.974 - 22 P CG 27.913 - 22 P C 177.562 - 22 P HA 4.343 - 23 E CA 61.427 - 23 E CB 30.197 - 23 E CG 36.694 - 23 E C 178.420 - 23 E HN 9.311 - 23 E HA 3.643 - 23 E N 125.723 - 24 A CA 55.654 - 24 A CB 18.462 - 24 A C 180.404 - 24 A HN 9.506 - 24 A HA 4.048 - 24 A N 119.837 - 25 L CA 57.414 - 25 L CB 41.833 - 25 L CG 27.771 - 25 L C 178.416 - 25 L HN 7.082 - 25 L HA 4.124 - 25 L N 118.148 - 26 c CA 56.923 - 26 c CB 38.196 - 26 c C 178.535 - 26 c HN 7.894 - 26 c HA 4.558 - 26 c N 116.436 - 27 A CA 56.581 - 27 A CB 17.440 - 27 A C 177.992 - 27 A HN 9.415 - 27 A HA 3.997 - 27 A N 125.666 - 28 T CA 67.149 - 28 T CB 68.883 - 28 T C 176.611 - 28 T HN 7.624 - 28 T HA 3.983 - 28 T N 114.868 - 29 Y CA 59.795 - 29 Y CB 39.274 - 29 Y C 176.338 - 29 Y HN 7.975 - 29 Y HA 4.471 - 29 Y N 117.030 - 30 T CA 62.254 - 30 T CB 72.226 - 30 T C 176.026 - 30 T HN 7.660 - 30 T HA 4.577 - 30 T N 104.065 - 31 G CA 45.624 - 31 G C 175.477 - 31 G HN 8.054 - 31 G HA3 3.993 - 31 G HA2 4.426 - 31 G N 109.006 - 32 c CA 58.771 - 32 c CB 48.147 - 32 c C 171.736 - 32 c HN 7.836 - 32 c HA 5.136 - 32 c N 117.756 - 33 I CA 59.645 - 33 I CB 41.843 - 33 I C 174.481 - 33 I HN 9.065 - 33 I HA 4.713 - 33 I N 113.415 - 34 I CA 60.161 - 34 I CB 39.043 - 34 I C 175.657 - 34 I HN 8.160 - 34 I HA 4.733 - 34 I N 123.170 - 35 I CA 57.210 - 35 I CB 39.254 - 35 I HN 8.620 - 35 I HA 4.938 - 35 I N 120.166 - 36 P CA 63.284 - 36 P CB 31.872 - 36 P CG 27.380 - 36 P C 177.745 - 36 P HA 4.574 - 37 G CA 44.571 - 37 G C 173.364 - 37 G HN 7.922 - 37 G HA3 4.099 - 37 G HA2 4.145 - 37 G N 106.891 - 38 A CA 52.697 - 38 A CB 20.928 - 38 A C 177.035 - 38 A HN 8.466 - 38 A HA 4.370 - 38 A N 120.265 - 39 T CA 60.989 - 39 T CB 70.583 - 39 T C 173.959 - 39 T HN 7.724 - 39 T HA 4.475 - 39 T N 111.960 - 40 c CA 53.963 - 40 c CB 40.480 - 40 c C 172.978 - 40 c HN 8.810 - 40 c HA 4.817 - 40 c N 124.876 - 41 P CA 62.434 - 41 P CB 32.374 - 41 P CG 27.705 - 41 P C 178.546 - 41 P HA 4.564 - 42 G CA 47.637 - 42 G C 174.159 - 42 G HN 8.859 - 42 G HA3 3.877 - 42 G HA2 3.922 - 42 G N 107.948 - 43 D CA 53.546 - 43 D CB 37.648 - 43 D C 174.722 - 43 D HN 8.677 - 43 D HA 4.575 - 43 D N 114.404 - 44 Y CA 56.993 - 44 Y CB 39.660 - 44 Y C 174.588 - 44 Y HN 8.116 - 44 Y HA 4.411 - 44 Y N 122.445 - 45 A CA 52.102 - 45 A CB 19.242 - 45 A C 176.765 - 45 A HN 7.660 - 45 A HA 4.381 - 45 A N 121.471 - 46 N CA 54.478 - 46 N CB 42.598 - 46 N HN 8.137 - 46 N HA 4.654 - 46 N N 121.665 - -S2 -1 0.875508898071 T -2 0.886614205594 T -3 0.900148569587 C -4 0.897811938606 C -5 0.870558643201 P -6 0.85878823039 S -7 0.853982509303 I -8 0.863654811409 V -9 0.859368413572 A -10 0.856158599779 R -11 0.86955990698 S -12 0.88783000074 N -13 0.906865006408 F -14 0.901876714353 N -15 0.890994961941 V -16 0.885362264633 C -17 0.880022745651 R -18 0.868631850195 L -19 0.820037598003 P -20 0.786531562204 G -21 0.796156311597 T -22 0.842604467163 P -23 0.894168025593 E -24 0.897654100641 A -25 0.889759705461 L -26 0.887505522406 C -27 0.88221059455 A -28 0.875702247751 T -29 0.837116488065 Y -30 0.832567809111 T -31 0.841666713901 G -32 0.875911877855 C -33 0.880144019552 I -34 0.845029515848 I -35 0.796141497144 I -36 0.712578292319 P -37 0.661063676357 G -38 0.66482052404 A -39 0.715451599168 T -40 0.776906763758 C -41 0.747943208302 P -42 0.707697369666 G -43 0.659130770683 D -44 0.637191627238 Y -45 0.619008502364 A -46 0.610783257668 N - -pH -1.00 diff --git a/train_model/shifts/6468.tab b/train_model/shifts/6468.tab deleted file mode 100644 index 6fe66fa..0000000 --- a/train_model/shifts/6468.tab +++ /dev/null @@ -1,1145 +0,0 @@ -REMARK SHIFT outlier: 225 F N, SPARTA prediction error 15.779 ppm -REMARK SHIFT outlier: 93 T C, SPARTA prediction error 10.802 ppm -REMARK SHIFT outlier: 225 F CA, SPARTA prediction error 8.2491 ppm -REMARK SHIFT outlier: 272 F CA, SPARTA prediction error -8.1355 ppm -REMARK SHIFT outlier: 128 H CB, SPARTA prediction error 10.5737 ppm -REMARK SHIFT outlier: 84 N H, SPARTA prediction error 3.27807 ppm -REMARK SHIFT outlier: 309 Y H, SPARTA prediction error 3.53261 ppm - -DATA SEQUENCE GHNSQERPTF YRQELNKTIW EVPERYQNLS PVGSGAYGSV CAAFDTKTGH -DATA SEQUENCE RVAVKKLSRP FQSIIHAKRT YRELRLLKHM KHENVIGLLD VFTPARSLEE -DATA SEQUENCE FNDVYLVTHL MGADLNNIVK CQKLTDDHVQ FLIYQILRGL KYIHSADIIH -DATA SEQUENCE RDLKPSNLAV NEDCELKILD FGLARHTDDE MTGYVATRWY RAPEIMLNWM -DATA SEQUENCE HYNQTVDIWS VGCIMAELLT GRTLFPGTDH IDQLKLILRL VGTPGAELLK -DATA SEQUENCE KISSESARNY IQSLAQMPKM NFANVFIGAN PLAVDLLEKM LVLDSDKRIT -DATA SEQUENCE AAQALAHAYF AQYHDPDDEP VADPYDQSFE SRDLLIDEWK SLTYDEVISF -DATA SEQUENCE V - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 21 E N 129.332 - 21 E HN 8.300 - 21 E CA 55.011 - 21 E CB 31.180 - 21 E C 173.040 - 22 V N 113.653 - 22 V HN 7.644 - 22 V CA 56.380 - 22 V CB 33.692 - 23 P CA 61.712 - 23 P CB 31.965 - 24 E N 120.174 - 24 E HN 8.128 - 24 E CA 58.548 - 24 E CB 29.375 - 25 R N 118.803 - 25 R HN 7.433 - 25 R CA 57.945 - 25 R CB 30.474 - 25 R C 174.304 - 26 Y N 118.578 - 26 Y HN 7.810 - 26 Y CA 57.319 - 26 Y CB 37.695 - 26 Y C 174.346 - 27 Q N 123.504 - 27 Q HN 9.130 - 27 Q CA 53.642 - 27 Q CB 33.221 - 27 Q C 174.718 - 28 N N 118.690 - 28 N HN 8.840 - 28 N CA 53.902 - 28 N CB 36.675 - 28 N C 174.066 - 29 L N 121.436 - 29 L HN 8.567 - 29 L CA 57.098 - 29 L CB 41.148 - 29 L C 178.986 - 30 S N 117.212 - 30 S HN 8.745 - 30 S CA 54.815 - 30 S CB 64.694 - 30 S C 171.823 - 38 G N 109.672 - 38 G HN 7.338 - 38 G CA 45.621 - 38 G C 171.828 - 39 S N 117.188 - 39 S HN 8.152 - 39 S CA 57.880 - 39 S CB 65.087 - 39 S C 171.967 - 40 V N 123.674 - 40 V HN 8.685 - 40 V CA 61.466 - 40 V CB 34.791 - 40 V C 176.281 - 41 C N 126.654 - 41 C HN 9.327 - 41 C CA 57.945 - 41 C CB 31.023 - 41 C C 173.227 - 42 A N 126.623 - 42 A HN 8.803 - 42 A CA 50.773 - 42 A CB 20.428 - 42 A C 176.294 - 43 A N 122.078 - 43 A HN 8.990 - 43 A CA 50.773 - 43 A CB 23.018 - 43 A C 175.115 - 44 F N 123.301 - 44 F HN 9.308 - 44 F CA 57.750 - 44 F CB 40.599 - 44 F C 173.880 - 45 D N 127.334 - 45 D HN 8.121 - 45 D CA 52.142 - 45 D CB 41.148 - 45 D C 176.317 - 46 T N 118.328 - 46 T HN 8.867 - 46 T CA 63.683 - 46 T CB 69.325 - 46 T C 176.281 - 47 K N 123.095 - 47 K HN 7.973 - 47 K CA 58.793 - 47 K CB 32.279 - 47 K C 177.587 - 48 T N 106.114 - 48 T HN 6.596 - 48 T CA 61.792 - 48 T CB 70.424 - 48 T C 175.675 - 49 G N 112.463 - 49 G HN 8.310 - 49 G CA 46.143 - 49 G C 173.506 - 51 R N 121.954 - 51 R HN 8.659 - 51 R CA 56.250 - 51 R CB 30.710 - 51 R C 177.340 - 52 V N 117.328 - 52 V HN 8.997 - 52 V CA 59.937 - 52 V CB 35.262 - 52 V C 172.704 - 53 A N 123.578 - 53 A HN 8.754 - 53 A CA 50.369 - 53 A CB 20.035 - 53 A C 175.650 - 54 V N 123.328 - 54 V HN 9.240 - 54 V CA 60.749 - 54 V CB 32.515 - 54 V C 173.553 - 55 K N 130.406 - 55 K HN 9.594 - 55 K CA 54.202 - 55 K CB 34.869 - 55 K C 174.276 - 56 K N 129.493 - 56 K HN 8.600 - 56 K CA 54.295 - 56 K CB 33.535 - 56 K C 176.748 - 57 L N 129.863 - 57 L HN 8.010 - 57 L CA 55.076 - 57 L CB 39.657 - 57 L C 176.235 - 58 S N 119.156 - 58 S HN 8.030 - 58 S CA 57.293 - 58 S CB 63.111 - 58 S C 173.600 - 59 R N 124.148 - 59 R HN 8.730 - 59 R CA 56.641 - 59 R CB 29.181 - 59 R C 174.076 - 60 P CA 61.928 - 60 P CB 29.328 - 60 P C 175.139 - 61 F N 113.435 - 61 F HN 7.887 - 61 F CA 54.815 - 61 F CB 37.781 - 61 F C 176.538 - 62 Q N 116.752 - 62 Q HN 7.080 - 62 Q CA 57.589 - 62 Q CB 29.181 - 62 Q C 174.276 - 63 S N 111.791 - 63 S HN 7.446 - 63 S CA 56.915 - 63 S CB 66.316 - 65 I CA 64.440 - 65 I CB 40.908 - 65 I C 178.986 - 66 H N 121.178 - 66 H HN 7.674 - 66 H CA 61.332 - 66 H CB 35.435 - 66 H C 177.051 - 67 A N 124.623 - 67 A HN 8.600 - 67 A CA 55.337 - 67 A CB 19.096 - 67 A C 178.590 - 68 K N 119.333 - 68 K HN 7.830 - 68 K CA 59.460 - 68 K CB 31.917 - 68 K C 177.727 - 69 R N 120.317 - 69 R HN 7.477 - 69 R CA 59.535 - 69 R CB 29.259 - 69 R C 178.361 - 80 M CA 55.840 - 80 M CB 33.637 - 81 K N 129.747 - 81 K HN 8.486 - 81 K CA 55.343 - 81 K CB 32.699 - 81 K C 172.970 - 82 H N 125.089 - 82 H HN 8.675 - 82 H CA 57.506 - 82 H CB 33.246 - 82 H C 175.162 - 83 E N 126.691 - 83 E HN 8.066 - 83 E CA 59.760 - 83 E CB 29.806 - 83 E C 177.634 - 84 N N 119.373 - 84 N CA 53.707 - 84 N CB 40.986 - 85 V N 120.656 - 85 V HN 7.674 - 85 V CA 61.481 - 85 V CB 35.592 - 85 V C 174.591 - 86 I N 130.313 - 86 I HN 8.316 - 86 I CA 61.631 - 86 I CB 38.484 - 86 I C 171.758 - 87 G N 110.615 - 87 G HN 7.734 - 87 G CA 43.965 - 87 G C 172.563 - 88 L N 122.078 - 88 L HN 8.220 - 88 L CA 54.421 - 88 L CB 42.784 - 88 L C 176.188 - 89 L N 127.864 - 89 L HN 9.034 - 89 L CA 55.728 - 89 L CB 42.550 - 90 D CA 53.104 - 90 D CB 42.237 - 90 D C 172.504 - 91 V N 121.478 - 91 V HN 7.882 - 91 V CA 59.610 - 91 V CB 33.168 - 91 V C 171.493 - 92 F N 120.078 - 92 F HN 8.243 - 92 F CA 56.155 - 92 F CB 41.605 - 92 F C 172.597 - 93 T N 114.737 - 93 T HN 8.956 - 93 T CA 57.489 - 93 T CB 72.286 - 94 P CA 62.474 - 94 P CB 30.703 - 94 P C 176.445 - 95 A N 123.487 - 95 A HN 7.713 - 95 A CA 52.859 - 95 A CB 20.502 - 95 A C 178.357 - 96 R N 122.376 - 96 R HN 9.265 - 96 R CA 56.054 - 96 R CB 30.236 - 96 R C 174.929 - 97 S N 112.545 - 97 S HN 7.385 - 97 S CA 56.837 - 97 S CB 65.667 - 97 S C 173.530 - 98 L N 123.663 - 98 L HN 8.465 - 98 L CA 57.293 - 98 L CB 40.826 - 98 L C 178.706 - 101 F N 123.381 - 101 F HN 7.299 - 101 F CA 56.967 - 101 F CB 38.568 - 101 F C 172.900 - 102 N N 126.623 - 102 N HN 8.556 - 102 N CA 54.620 - 102 N CB 42.298 - 102 N C 172.364 - 103 D N 116.927 - 103 D HN 7.608 - 103 D CA 53.547 - 103 D CB 44.315 - 103 D C 174.113 - 104 V N 122.296 - 104 V HN 8.448 - 104 V CA 61.662 - 104 V CB 35.240 - 104 V C 177.282 - 105 Y N 125.579 - 105 Y HN 8.089 - 105 Y CA 55.088 - 105 Y CB 40.126 - 105 Y C 174.408 - 106 L N 120.578 - 106 L HN 8.843 - 106 L CA 53.440 - 106 L CB 44.004 - 106 L C 175.057 - 107 V N 124.828 - 107 V HN 8.449 - 107 V CA 60.808 - 107 V CB 32.370 - 107 V C 175.395 - 108 T N 119.347 - 108 T HN 9.089 - 108 T CA 59.771 - 108 T CB 73.323 - 108 T C 173.600 - 109 H N 119.605 - 109 H HN 8.625 - 109 H CA 59.119 - 109 H CB 31.439 - 109 H C 174.999 - 110 L N 125.606 - 110 L HN 8.225 - 110 L CA 54.489 - 110 L CB 42.220 - 110 L C 175.722 - 111 M N 127.098 - 111 M HN 8.752 - 111 M CA 54.946 - 111 M CB 31.594 - 111 M C 176.095 - 112 G N 110.214 - 112 G HN 8.158 - 112 G CA 46.013 - 112 G C 172.807 - 113 A N 125.161 - 113 A HN 7.877 - 113 A CA 51.686 - 113 A CB 20.503 - 113 A C 176.771 - 114 D N 119.439 - 114 D HN 7.981 - 114 D CA 52.410 - 114 D CB 42.531 - 114 D C 177.261 - 115 L N 118.591 - 115 L HN 7.801 - 115 L CA 57.370 - 115 L CB 41.755 - 115 L C 178.123 - 116 N N 116.846 - 116 N HN 7.665 - 116 N CB 38.109 - 116 N C 176.913 - 117 N CA 57.733 - 117 N CB 40.902 - 117 N C 176.812 - 125 T C 181.260 - 126 D N 121.828 - 126 D HN 8.961 - 126 D CA 58.663 - 126 D CB 42.841 - 126 D C 177.540 - 127 D N 116.623 - 127 D HN 7.977 - 127 D CA 57.489 - 127 D CB 40.591 - 127 D C 178.683 - 128 H N 120.531 - 128 H HN 7.522 - 128 H CA 60.134 - 128 H C 178.884 - 129 V N 121.334 - 129 V HN 8.146 - 129 V CA 68.443 - 129 V CB 30.370 - 129 V C 177.401 - 130 Q N 119.468 - 130 Q HN 8.403 - 130 Q CA 59.445 - 130 Q CB 30.043 - 130 Q C 177.797 - 131 F N 117.495 - 131 F HN 7.441 - 131 F CA 58.936 - 131 F CB 39.428 - 131 F C 179.429 - 132 L N 121.775 - 132 L HN 8.774 - 132 L CA 58.793 - 132 L CB 42.375 - 132 L C 179.510 - 133 I N 117.328 - 133 I HN 8.672 - 133 I CA 61.944 - 133 I C 178.573 - 138 R CA 60.293 - 138 R CB 29.810 - 138 R C 179.639 - 139 G N 108.340 - 139 G HN 8.123 - 139 G CA 47.186 - 139 G C 174.766 - 140 L N 122.724 - 140 L HN 8.674 - 140 L CA 56.706 - 140 L CB 40.902 - 140 L C 177.284 - 141 K N 120.517 - 141 K HN 8.676 - 141 K CA 60.032 - 141 K CB 32.137 - 141 K C 179.289 - 142 Y N 119.266 - 142 Y HN 6.829 - 142 Y CA 61.781 - 142 Y CB 38.109 - 142 Y C 178.070 - 143 I N 121.283 - 143 I HN 8.433 - 143 I CA 66.823 - 143 I CB 37.877 - 143 I C 177.937 - 144 H N 120.956 - 144 H HN 9.506 - 144 H CA 57.358 - 144 H CB 30.818 - 144 H C 180.898 - 145 S N 117.601 - 145 S HN 7.856 - 145 S CA 61.336 - 145 S CB 62.852 - 145 S C 174.532 - 146 A N 127.403 - 146 A HN 7.415 - 146 A CA 49.468 - 146 A CB 15.398 - 146 A C 175.512 - 147 D N 116.375 - 147 D HN 8.198 - 147 D CA 55.859 - 147 D CB 39.118 - 147 D C 174.183 - 148 I N 120.404 - 148 I HN 7.262 - 148 I CA 59.385 - 148 I CB 38.652 - 148 I C 173.695 - 149 I N 124.328 - 149 I HN 7.832 - 149 I CA 59.922 - 149 I CB 40.591 - 155 P C 176.375 - 156 S N 107.150 - 156 S HN 7.505 - 156 S CA 60.134 - 156 S CB 62.378 - 156 S C 174.638 - 157 N N 120.078 - 157 N HN 7.801 - 157 N CA 52.992 - 157 N CB 38.274 - 157 N C 171.291 - 158 L N 120.317 - 158 L HN 7.059 - 158 L CA 53.172 - 158 L CB 42.523 - 158 L C 173.623 - 159 A N 126.555 - 159 A HN 8.523 - 159 A CA 50.838 - 159 A CB 21.278 - 159 A C 176.445 - 160 V N 119.121 - 160 V HN 8.163 - 160 V CA 59.760 - 160 V CB 35.690 - 160 V C 175.279 - 161 N N 123.429 - 161 N HN 7.873 - 161 N CA 50.627 - 161 N CB 39.982 - 161 N C 177.349 - 162 E N 118.952 - 162 E HN 8.856 - 162 E CA 59.119 - 162 E CB 28.639 - 162 E C 176.934 - 163 D N 119.943 - 163 D HN 7.521 - 163 D CA 54.520 - 163 D CB 41.208 - 163 D C 174.591 - 164 C N 112.577 - 164 C 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19.503 - 279 A C 176.748 - 280 N N 123.640 - 280 N HN 9.091 - 280 N CA 51.490 - 280 N CB 38.958 - 280 N C 176.613 - 281 P C 179.919 - 282 L N 118.320 - 282 L HN 8.435 - 282 L CA 57.228 - 282 L CB 42.427 - 282 L C 178.543 - 283 A N 122.261 - 283 A HN 7.114 - 283 A CB 17.542 - 283 A C 178.796 - 284 V N 117.530 - 284 V HN 7.087 - 284 V CA 66.721 - 284 V CB 31.389 - 295 S CA 61.429 - 295 S CB 63.306 - 295 S C 176.060 - 296 D N 122.078 - 296 D HN 8.461 - 296 D CA 56.488 - 296 D CB 40.701 - 296 D C 177.144 - 297 K N 118.697 - 297 K HN 7.628 - 297 K CA 55.268 - 297 K CB 33.566 - 297 K C 176.165 - 298 R N 123.816 - 298 R HN 7.063 - 298 R CA 57.514 - 298 R CB 30.262 - 298 R C 174.463 - 299 I N 126.268 - 299 I HN 7.063 - 299 I CA 62.314 - 299 I CB 39.650 - 299 I C 171.828 - 300 T N 110.462 - 300 T HN 7.376 - 300 T CA 60.293 - 300 T CB 71.192 - 300 T C 175.792 - 301 A N 123.338 - 301 A HN 9.500 - 301 A CA 56.380 - 301 A CB 16.519 - 301 A C 178.590 - 302 A N 117.400 - 302 A HN 8.623 - 302 A CA 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0.849553613611 F -351 0.841007269796 V - -pH -6.80 diff --git a/train_model/shifts/6494.tab b/train_model/shifts/6494.tab deleted file mode 100644 index 539978d..0000000 --- a/train_model/shifts/6494.tab +++ /dev/null @@ -1,854 +0,0 @@ -REMARK 1 M CA 55.501 38.667 12.369 -REMARK 1 M CB 34.001 38.667 12.369 -REMARK 1 M C 173.000 38.667 12.369 -REMARK 2 M HN 8.340 20.893 12.369 -REMARK 2 M N 125.400 20.893 12.369 -REMARK 2 M CA 54.701 20.893 12.369 -REMARK 2 M CB 34.101 20.893 12.369 -REMARK 2 M C 172.600 20.893 12.369 -REMARK 2 M HA 4.510 20.893 12.369 - -DATA SEQUENCE MMIRGIRGAT TVERDTEEEI LQKTKQLLEK IIEENHTKPE DVVQMLLSAT -DATA SEQUENCE PDLHAVFPAK AVRELSGWQY VPVTCMQEMD VTGGLKKCIR VMMTVQTDVP -DATA SEQUENCE QDQIRHVYLE KAVVLRPDLS LTKNTEL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 I HN 7.890 - 3 I N 119.000 - 3 I CA 57.671 - 3 I CB 38.481 - 3 I C 174.500 - 3 I HA 5.370 - 4 R HN 9.310 - 4 R N 119.400 - 4 R CA 55.191 - 4 R C 175.700 - 4 R HA 4.950 - 5 G HN 7.920 - 5 G N 107.800 - 5 G CA 44.201 - 5 G C 172.800 - 5 G HA2 3.490 - 6 I HN 9.260 - 6 I N 123.800 - 6 I CA 62.371 - 6 I CB 40.481 - 6 I C 175.200 - 6 I HA 4.460 - 7 R HN 11.910 - 7 R N 130.800 - 7 R CA 53.891 - 7 R C 175.900 - 7 R HA 5.460 - 8 G HN 7.720 - 8 G N 102.900 - 8 G CA 44.601 - 8 G C 173.200 - 8 G HA2 3.480 - 8 G HA3 5.000 - 9 A HN 8.500 - 9 A N 123.600 - 9 A CA 52.081 - 9 A CB 24.401 - 9 A C 173.900 - 9 A HA 5.520 - 10 T HN 9.090 - 10 T N 115.600 - 10 T CA 59.331 - 10 T CB 68.711 - 10 T C 172.900 - 10 T HA 5.130 - 11 T HN 8.120 - 11 T N 112.900 - 11 T CA 60.031 - 11 T CB 73.511 - 11 T C 173.600 - 11 T HA 5.780 - 12 V HN 8.090 - 12 V N 109.200 - 12 V CA 58.341 - 12 V CB 34.601 - 12 V C 176.100 - 12 V HA 4.820 - 13 E HN 9.630 - 13 E N 120.400 - 13 E CA 57.291 - 13 E CB 30.971 - 13 E C 177.600 - 13 E HA 4.270 - 14 R HN 7.690 - 14 R N 116.100 - 14 R CA 54.091 - 14 R CB 33.711 - 14 R C 173.300 - 14 R HA 4.510 - 15 D HN 8.500 - 15 D N 119.400 - 15 D CA 52.351 - 15 D CB 39.611 - 15 D C 175.200 - 15 D HA 4.770 - 16 T HN 7.550 - 16 T N 113.200 - 16 T CA 58.331 - 16 T CB 72.011 - 16 T C 173.900 - 16 T HA 4.620 - 17 E HN 9.120 - 17 E N 124.900 - 17 E CA 59.391 - 17 E CB 29.271 - 17 E C 177.200 - 17 E HA 3.690 - 18 E HN 8.810 - 18 E N 116.400 - 18 E CA 59.791 - 18 E CB 29.271 - 18 E C 178.900 - 18 E HA 4.010 - 19 E HN 7.510 - 19 E N 119.300 - 19 E CA 59.691 - 19 E CB 29.471 - 19 E C 178.700 - 19 E HA 4.240 - 20 I HN 8.150 - 20 I N 118.100 - 20 I CA 66.371 - 20 I CB 38.281 - 20 I C 179.800 - 20 I HA 3.590 - 21 L HN 8.660 - 21 L N 120.000 - 21 L CA 58.621 - 21 L CB 40.261 - 21 L C 178.800 - 21 L HA 4.000 - 22 Q HN 8.040 - 22 Q N 119.400 - 22 Q CA 59.391 - 22 Q CB 28.471 - 22 Q C 179.300 - 22 Q HA 4.070 - 23 K HN 8.610 - 23 K N 117.400 - 23 K CA 57.991 - 23 K CB 30.511 - 23 K C 181.100 - 23 K HA 4.200 - 24 T HN 8.180 - 24 T N 118.900 - 24 T CA 68.731 - 24 T CB 67.611 - 24 T C 175.500 - 24 T HA 3.610 - 25 K HN 8.290 - 25 K N 122.800 - 25 K CA 61.191 - 25 K CB 32.511 - 25 K C 177.400 - 25 K HA 3.540 - 26 Q HN 7.960 - 26 Q N 116.100 - 26 Q CA 58.891 - 26 Q CB 28.671 - 26 Q C 178.700 - 26 Q HA 4.150 - 27 L HN 7.550 - 27 L N 120.800 - 27 L CA 57.921 - 27 L C 177.600 - 27 L HA 4.180 - 28 L HN 8.180 - 28 L N 118.100 - 28 L CA 57.821 - 28 L C 178.400 - 28 L HA 3.720 - 29 E HN 8.750 - 29 E N 116.200 - 29 E CA 60.291 - 29 E C 179.400 - 29 E HA 3.750 - 30 K HN 7.740 - 30 K N 121.200 - 30 K CA 57.691 - 30 K C 178.400 - 30 K HA 4.360 - 31 I HN 8.190 - 31 I N 120.100 - 31 I CA 66.871 - 31 I CB 38.481 - 31 I C 178.900 - 31 I HA 3.420 - 32 I HN 8.450 - 32 I N 121.200 - 32 I CA 65.671 - 32 I CB 38.881 - 32 I C 178.600 - 32 I HA 3.680 - 33 E HN 8.160 - 33 E N 121.100 - 33 E CA 59.091 - 33 E CB 30.271 - 33 E C 179.500 - 33 E HA 4.090 - 34 E HN 8.280 - 34 E N 115.400 - 34 E CA 58.891 - 34 E CB 30.271 - 34 E C 177.700 - 34 E HA 4.110 - 35 N HN 7.690 - 35 N N 112.200 - 35 N CA 53.551 - 35 N CB 40.511 - 35 N C 173.900 - 35 N HA 4.900 - 36 H HN 7.840 - 36 H N 119.700 - 36 H CA 56.551 - 36 H CB 26.711 - 36 H C 174.600 - 36 H HA 4.430 - 37 T HN 7.640 - 37 T N 116.700 - 37 T CA 65.131 - 37 T CB 70.711 - 37 T C 174.600 - 37 T HA 3.970 - 38 K HN 9.000 - 38 K N 129.400 - 38 K CA 53.291 - 38 K CB 31.511 - 38 K HA 4.850 - 39 P CA 64.391 - 39 P CB 29.911 - 39 P C 178.800 - 39 P HA 2.770 - 40 E HN 9.170 - 40 E N 116.200 - 40 E CA 59.091 - 40 E CB 27.871 - 40 E C 177.100 - 40 E HA 3.910 - 41 D HN 7.590 - 41 D N 119.700 - 41 D CA 54.751 - 41 D CB 41.311 - 41 D C 174.900 - 41 D HA 4.850 - 42 V HN 7.620 - 42 V N 121.600 - 42 V CA 63.241 - 42 V C 175.100 - 42 V HA 4.060 - 43 V HN 8.950 - 43 V N 128.400 - 43 V CA 65.541 - 43 V CB 31.401 - 43 V C 176.500 - 43 V HA 3.760 - 44 Q HN 7.240 - 44 Q N 105.600 - 44 Q CA 53.791 - 44 Q CB 29.771 - 44 Q C 173.000 - 44 Q HA 4.950 - 45 M HN 8.500 - 45 M N 117.700 - 45 M CA 55.191 - 45 M CB 38.171 - 45 M C 172.400 - 45 M HA 5.200 - 46 L HN 8.200 - 46 L N 122.300 - 46 L CA 52.521 - 46 L CB 44.461 - 46 L C 176.200 - 46 L HA 5.470 - 47 L HN 8.150 - 47 L N 123.600 - 47 L CA 54.021 - 47 L C 174.600 - 47 L HA 5.540 - 48 S HN 9.700 - 48 S N 117.700 - 48 S CA 53.851 - 48 S CB 67.511 - 48 S C 173.100 - 48 S HA 6.170 - 49 A HN 7.760 - 49 A N 120.100 - 49 A CA 49.881 - 49 A CB 23.801 - 49 A C 177.500 - 49 A HA 5.660 - 50 T HN 8.030 - 50 T N 114.700 - 50 T CA 61.131 - 50 T CB 67.211 - 50 T HA 3.910 - 51 P CA 64.591 - 51 P CB 31.011 - 51 P C 173.600 - 51 P HA 4.590 - 52 D HN 7.940 - 52 D N 117.100 - 52 D CA 52.451 - 52 D CB 40.411 - 52 D C 174.800 - 52 D HA 4.650 - 53 L HN 6.960 - 53 L N 119.700 - 53 L CA 53.321 - 53 L CB 43.661 - 53 L C 175.100 - 53 L HA 4.480 - 54 H HN 10.160 - 54 H N 117.800 - 54 H CA 54.251 - 54 H CB 31.811 - 54 H C 176.600 - 54 H HA 4.910 - 55 A HN 9.830 - 55 A N 123.600 - 55 A CA 56.681 - 55 A CB 19.101 - 55 A C 178.200 - 55 A HA 4.010 - 56 V HN 6.830 - 56 V N 110.000 - 56 V CA 59.641 - 56 V CB 34.001 - 56 V C 171.800 - 56 V HA 4.170 - 57 F HN 7.570 - 57 F N 122.000 - 57 F CA 56.551 - 57 F CB 39.611 - 57 F HA 4.820 - 58 P CA 64.491 - 58 P CB 31.711 - 58 P C 175.200 - 58 P HA 4.010 - 59 A HN 6.010 - 59 A N 113.300 - 59 A CA 53.781 - 59 A CB 20.301 - 59 A C 178.100 - 59 A HA 3.720 - 60 K HN 7.710 - 60 K N 120.800 - 60 K CA 59.391 - 60 K CB 32.611 - 60 K C 177.500 - 60 K HA 4.000 - 61 A HN 7.530 - 61 A N 119.000 - 61 A CA 54.181 - 61 A CB 19.401 - 61 A C 178.600 - 61 A HA 4.010 - 62 V HN 7.240 - 62 V N 114.600 - 62 V CA 65.641 - 62 V CB 31.401 - 62 V C 177.000 - 62 V HA 3.230 - 63 R HN 7.010 - 63 R N 115.500 - 63 R CA 57.391 - 63 R CB 29.511 - 63 R C 176.800 - 63 R HA 4.140 - 64 E HN 7.190 - 64 E N 115.800 - 64 E CA 56.191 - 64 E CB 29.671 - 64 E C 176.200 - 64 E HA 4.220 - 65 L HN 7.300 - 65 L N 121.800 - 65 L CA 53.521 - 65 L CB 40.861 - 65 L C 176.700 - 65 L HA 4.420 - 66 S HN 8.630 - 66 S N 121.300 - 66 S CA 59.851 - 66 S CB 62.611 - 66 S HA 4.400 - 67 G CA 45.401 - 67 G C 176.500 - 68 W HN 7.910 - 68 W N 121.300 - 68 W CA 59.651 - 68 W CB 26.711 - 68 W C 177.300 - 68 W HA 4.370 - 69 Q HN 9.090 - 69 Q N 119.900 - 69 Q CA 58.891 - 69 Q CB 27.071 - 69 Q C 175.800 - 69 Q HA 3.960 - 70 Y HN 8.630 - 70 Y N 118.100 - 70 Y CA 56.251 - 70 Y CB 37.611 - 70 Y C 175.300 - 70 Y HA 4.980 - 71 V HN 7.220 - 71 V N 124.800 - 71 V CA 61.541 - 71 V CB 32.901 - 71 V HA 3.960 - 72 P CA 62.991 - 72 P CB 32.011 - 72 P C 176.300 - 72 P HA 4.170 - 73 V HN 8.000 - 73 V N 123.000 - 73 V CA 58.741 - 73 V CB 34.901 - 73 V C 174.400 - 73 V HA 5.500 - 74 T HN 7.890 - 74 T N 119.700 - 74 T CA 62.231 - 74 T CB 72.411 - 74 T C 171.800 - 74 T HA 4.600 - 75 C HN 8.080 - 75 C N 120.400 - 75 C CA 57.451 - 75 C CB 31.611 - 75 C C 172.800 - 75 C HA 6.230 - 76 M HN 8.080 - 76 M N 112.700 - 76 M CA 55.591 - 76 M CB 33.271 - 76 M C 173.500 - 76 M HA 4.950 - 77 Q HN 8.520 - 77 Q N 120.600 - 77 Q CA 55.691 - 77 Q CB 31.371 - 77 Q C 175.700 - 77 Q HA 4.790 - 78 E HN 8.220 - 78 E N 128.400 - 78 E CA 55.291 - 78 E CB 31.471 - 78 E C 176.100 - 78 E HA 4.560 - 79 M HN 10.650 - 79 M N 126.200 - 79 M CA 57.691 - 79 M CB 34.971 - 79 M C 175.200 - 79 M HA 4.040 - 80 D HN 9.190 - 80 D N 124.000 - 80 D CA 52.851 - 80 D CB 40.911 - 80 D C 175.400 - 80 D HA 4.630 - 81 V HN 7.190 - 81 V N 125.200 - 81 V CA 60.441 - 81 V CB 34.801 - 81 V C 177.500 - 81 V HA 4.540 - 82 T HN 8.860 - 82 T N 127.800 - 82 T CA 64.531 - 82 T CB 68.611 - 82 T HA 4.000 - 83 G CA 44.701 - 83 G C 175.000 - 83 G HA2 3.530 - 83 G HA3 4.130 - 84 G HN 8.310 - 84 G N 109.500 - 84 G CA 43.801 - 84 G C 173.400 - 84 G HA2 3.520 - 84 G HA3 4.160 - 85 L HN 7.990 - 85 L N 125.600 - 85 L CA 55.921 - 85 L CB 43.061 - 85 L C 177.100 - 85 L HA 4.260 - 86 K HN 8.170 - 86 K N 126.000 - 86 K CA 55.391 - 86 K CB 33.111 - 86 K C 175.300 - 86 K HA 4.350 - 87 K HN 9.540 - 87 K N 119.600 - 87 K CA 56.991 - 87 K CB 31.311 - 87 K C 173.700 - 87 K HA 3.360 - 88 C HN 8.350 - 88 C N 116.500 - 88 C CA 57.951 - 88 C C 175.000 - 88 C HA 5.220 - 89 I HN 8.420 - 89 I N 133.000 - 89 I CA 59.671 - 89 I CB 41.381 - 89 I C 174.400 - 89 I HA 5.110 - 90 R HN 8.700 - 90 R N 124.300 - 90 R CA 53.991 - 90 R CB 33.311 - 90 R C 175.600 - 90 R HA 5.310 - 91 V HN 8.870 - 91 V N 119.500 - 91 V CA 59.741 - 91 V C 175.500 - 91 V HA 5.060 - 92 M HN 8.920 - 92 M N 126.900 - 92 M CA 54.691 - 92 M C 174.600 - 92 M HA 5.330 - 93 M HN 10.190 - 93 M N 134.200 - 93 M CA 55.191 - 93 M CB 36.271 - 93 M C 173.500 - 93 M HA 4.760 - 94 T HN 8.500 - 94 T N 125.500 - 94 T CA 63.231 - 94 T CB 69.611 - 94 T C 173.900 - 94 T HA 4.880 - 95 V HN 9.180 - 95 V N 122.300 - 95 V CA 59.541 - 95 V C 174.000 - 95 V HA 5.480 - 96 Q HN 9.070 - 96 Q N 123.400 - 96 Q CA 55.391 - 96 Q CB 29.271 - 96 Q C 175.200 - 96 Q HA 5.180 - 97 T HN 8.690 - 97 T N 123.300 - 97 T CA 60.631 - 97 T CB 67.911 - 97 T C 171.300 - 97 T HA 4.710 - 98 D HN 8.590 - 98 D N 127.200 - 98 D CA 53.651 - 98 D CB 41.111 - 98 D C 176.500 - 98 D HA 4.910 - 99 V HN 8.380 - 99 V N 127.800 - 99 V CA 62.141 - 99 V CB 32.701 - 99 V HA 4.040 - 100 P CA 62.891 - 100 P CB 33.111 - 100 P C 177.400 - 100 P HA 4.400 - 101 Q HN 8.940 - 101 Q N 121.100 - 101 Q CA 59.991 - 101 Q CB 31.471 - 101 Q C 178.300 - 101 Q HA 3.770 - 102 D HN 8.610 - 102 D N 115.400 - 102 D CA 55.151 - 102 D CB 38.411 - 102 D C 175.100 - 102 D HA 3.590 - 103 Q HN 7.690 - 103 Q N 117.400 - 103 Q CA 54.891 - 103 Q CB 30.471 - 103 Q C 175.800 - 103 Q HA 4.380 - 104 I HN 6.570 - 104 I N 123.600 - 104 I CA 60.371 - 104 I CB 36.681 - 104 I C 175.700 - 104 I HA 3.760 - 105 R HN 8.060 - 105 R N 128.500 - 105 R CA 55.091 - 105 R CB 29.211 - 105 R C 173.500 - 105 R HA 4.470 - 106 H HN 7.650 - 106 H N 126.100 - 106 H CA 56.051 - 106 H C 177.600 - 106 H HA 5.050 - 107 V HN 7.760 - 107 V N 124.100 - 107 V CA 62.841 - 107 V CB 35.101 - 107 V C 172.500 - 107 V HA 4.350 - 108 Y HN 8.320 - 108 Y N 126.200 - 108 Y CA 56.651 - 108 Y CB 40.011 - 108 Y C 174.100 - 108 Y HA 5.030 - 109 L HN 8.620 - 109 L N 122.000 - 109 L CA 52.921 - 109 L CB 46.561 - 109 L C 176.000 - 109 L HA 4.920 - 110 E HN 8.860 - 110 E N 114.200 - 110 E CA 56.291 - 110 E CB 26.671 - 110 E C 179.100 - 110 E HA 3.890 - 111 K HN 8.310 - 111 K N 121.600 - 111 K CA 58.291 - 111 K CB 30.811 - 111 K C 177.400 - 111 K HA 4.430 - 112 A HN 8.220 - 112 A N 118.600 - 112 A CA 52.781 - 112 A CB 17.501 - 112 A C 177.600 - 112 A HA 4.290 - 113 V HN 6.950 - 113 V N 116.500 - 113 V CA 65.341 - 113 V CB 31.401 - 113 V C 177.300 - 113 V HA 3.850 - 114 V HN 6.650 - 114 V N 114.600 - 114 V CA 63.741 - 114 V CB 31.801 - 114 V C 176.200 - 114 V HA 4.190 - 115 L HN 7.780 - 115 L N 119.900 - 115 L CA 54.221 - 115 L CB 41.261 - 115 L C 176.800 - 115 L HA 4.150 - 116 R HN 6.930 - 116 R N 122.000 - 116 R CA 54.491 - 116 R CB 30.511 - 116 R HA 4.900 - 117 P CA 63.491 - 117 P CB 32.111 - 117 P C 176.400 - 117 P HA 4.330 - 118 D HN 8.370 - 118 D N 120.600 - 118 D CA 53.851 - 118 D CB 40.611 - 118 D C 176.500 - 118 D HA 4.620 - 119 L HN 8.140 - 119 L N 124.000 - 119 L CA 55.321 - 119 L CB 42.061 - 119 L C 177.600 - 119 L HA 4.430 - 120 S HN 8.290 - 120 S N 116.900 - 120 S CA 58.951 - 120 S CB 63.511 - 120 S C 174.800 - 120 S HA 4.450 - 121 L HN 8.120 - 121 L N 124.100 - 121 L CA 55.321 - 121 L CB 42.361 - 121 L C 177.600 - 121 L HA 4.490 - 122 T HN 8.010 - 122 T N 115.300 - 122 T CA 62.131 - 122 T CB 70.111 - 122 T C 174.400 - 123 K HN 8.270 - 123 K N 124.100 - 123 K CA 56.291 - 123 K CB 33.111 - 123 K HA 4.380 - 124 N HN 8.510 - 124 N N 121.200 - 124 N CA 53.451 - 124 N CB 38.811 - 124 N C 175.500 - 124 N HA 4.830 - 125 T HN 8.110 - 125 T N 115.100 - 125 T CB 69.811 - 125 T CA 62.131 - 125 T C 174.400 - 125 T HA 4.390 - 126 E HN 8.320 - 126 E N 124.100 - 126 E CA 56.491 - 126 E CB 30.271 - 126 E C 175.400 - 126 E HA 4.360 - 127 L HN 7.800 - 127 L N 128.900 - 127 L CA 56.821 - 127 L CB 43.361 - 127 L HA 4.210 - -S2 -3 0.790779450469 I -4 0.807469048913 R -5 0.842016143366 G -6 0.876813258922 I -7 0.903148340754 R -8 0.909659257404 G -9 0.917328699923 A -10 0.917667493355 T -11 0.915451298005 T -12 0.905890509317 V -13 0.866223638947 E -14 0.843690209366 R -15 0.825129009574 D -16 0.853784951418 T -17 0.876590066084 E -18 0.904570297781 E -19 0.908094156002 E -20 0.910945933396 I -21 0.903229196416 L -22 0.905197845202 Q -23 0.907431898847 K -24 0.916052553806 T -25 0.902438291677 K -26 0.882901148738 Q -27 0.873118727831 L -28 0.875194030198 L -29 0.890572087597 E -30 0.89346799338 K -31 0.905308681178 I -32 0.902645985519 I -33 0.893438890114 E -34 0.860077931979 E -35 0.834196610462 N -36 0.823267388655 H -37 0.847735580858 T -38 0.876107976104 K -39 0.895773264145 P -40 0.862590089919 E -41 0.820779080454 D -42 0.81975121898 V -43 0.855439014099 V -44 0.909606798307 Q -45 0.920630645445 M -46 0.927089315381 L -47 0.931286509747 L -48 0.936189746902 S -49 0.920673734198 A -50 0.872607402751 T -51 0.835428888678 P -52 0.814062968731 D -53 0.836620876935 L -54 0.862387663681 H -55 0.882856077396 A -56 0.880696645845 V -57 0.867587278783 F -58 0.862649706219 P -59 0.860468818575 A -60 0.866001757506 K -61 0.867427477073 A -62 0.861179344103 V -63 0.829541727486 R -64 0.790655959167 E -65 0.768782738244 L -66 0.769190036627 S -67 0.785957748592 G -68 0.803459230283 W -69 0.812863773466 Q -70 0.797614154006 Y -71 0.807625131902 V -72 0.828766795712 P -73 0.884827216908 V -74 0.897098412817 T -75 0.898991400351 C -76 0.855628441048 M -77 0.82532717493 Q -78 0.799146498975 E -79 0.814450021784 M -80 0.828625336175 D -81 0.849579803098 V -82 0.843988912067 T -83 0.804894750879 G -84 0.762042603824 G -85 0.758003210922 L -86 0.794235086661 K -87 0.853205902468 K -88 0.88007042137 C -89 0.900119187114 I -90 0.900465317206 R -91 0.90477023783 V -92 0.899303008281 M -93 0.904005851368 M -94 0.902440060118 T -95 0.906948736756 V -96 0.888571985369 Q -97 0.873051795908 T -98 0.823424749755 D -99 0.814551588458 V -100 0.817474932402 P -101 0.855992023492 Q -102 0.859565030786 D -103 0.8406446502 Q -104 0.836964205172 I -105 0.846297640604 R -106 0.868191295452 H -107 0.871374711019 V -108 0.873925878817 Y -109 0.871882348041 L -110 0.843940543503 E -111 0.807604853062 K -112 0.782304819572 A -113 0.787424925518 V -114 0.784816735292 V -115 0.744519079155 L -116 0.694713964668 R -117 0.614314621381 P -118 0.552185962165 D -119 0.420461579082 L -120 0.358731157676 S -121 0.316834512822 L -122 0.310805821866 T -123 0.275069110173 K -124 0.213327676041 N -125 0.141163394738 T -126 0.090107472528 E -127 0.0617421670182 L - -pH -7.50 diff --git a/train_model/shifts/6501.tab b/train_model/shifts/6501.tab deleted file mode 100644 index 0334251..0000000 --- a/train_model/shifts/6501.tab +++ /dev/null @@ -1,476 +0,0 @@ -REMARK 36 K HN 8.535 59.037 36.626 -REMARK 36 K CA 58.400 59.037 36.626 -REMARK 36 K N 118.700 59.037 36.626 - -DATA SEQUENCE NNELSPVALR QMSCAAGTTQ TACTDDNALA YYNNSKGGRF VLALLSDHQD -DATA SEQUENCE LKWARFPKSD GTGTIYTELE PPCRFVTDTP KGPKVKYLYF IKGLNNLNRG -DATA SEQUENCE MVLGSLAATV RLQ -DATA SEQUENCE MVLGSLAATV RLQ - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 N HN 8.602 - 1 N CA 53.200 - 1 N CB 38.400 - 1 N N 120.500 - 2 N HN 8.487 - 2 N CA 53.200 - 2 N CB 38.300 - 2 N N 119.800 - 3 E HN 8.400 - 3 E CA 56.400 - 3 E CB 29.500 - 3 E N 121.400 - 4 L HN 8.239 - 4 L CA 54.600 - 4 L CB 41.500 - 4 L N 123.100 - 5 S HN 8.264 - 5 S CA 55.900 - 5 S CB 63.000 - 5 S N 118.400 - 6 P CA 63.300 - 7 V HN 8.091 - 7 V CA 62.000 - 7 V CB 31.800 - 7 V N 120.200 - 8 A HN 8.303 - 8 A CB 18.600 - 8 A N 128.100 - 9 L HN 8.279 - 9 L CA 54.400 - 9 L N 123.300 - 10 R HN 8.423 - 10 R CA 53.700 - 10 R N 124.000 - 11 Q HN 8.286 - 11 Q CA 53.600 - 11 Q CB 32.200 - 11 Q N 116.400 - 12 M HN 9.115 - 12 M CA 54.300 - 12 M CB 35.200 - 12 M N 119.300 - 13 S HN 8.895 - 13 S CA 58.700 - 13 S CB 63.500 - 13 S N 119.500 - 14 C HN 8.769 - 14 C CA 56.700 - 14 C CB 31.400 - 14 C N 119.900 - 15 A HN 7.825 - 15 A CA 50.200 - 15 A CB 20.500 - 15 A N 122.500 - 16 A HN 8.813 - 16 A CA 50.800 - 16 A CB 23.900 - 16 A N 123.000 - 17 G HN 8.956 - 17 G CA 45.300 - 17 G N 107.700 - 18 T HN 9.107 - 18 T CA 64.500 - 18 T N 116.600 - 19 T HN 7.277 - 19 T CA 59.000 - 19 T CB 71.800 - 19 T N 109.400 - 20 Q HN 8.543 - 20 Q CA 59.200 - 20 Q CB 26.400 - 20 Q N 119.800 - 21 T HN 7.515 - 21 T CA 62.700 - 21 T CB 68.500 - 21 T N 107.700 - 22 A HN 7.316 - 22 A CA 51.400 - 22 A CB 18.700 - 22 A N 124.100 - 23 C HN 7.680 - 23 C CA 59.400 - 23 C N 119.600 - 24 T HN 8.232 - 24 T CA 61.600 - 24 T CB 69.800 - 24 T N 119.400 - 25 D HN 8.253 - 25 D CA 53.900 - 25 D CB 42.100 - 25 D N 122.300 - 26 D HN 8.655 - 26 D CA 55.000 - 26 D CB 41.900 - 26 D N 121.200 - 27 N HN 8.652 - 27 N CA 52.200 - 27 N N 121.100 - 28 A HN 8.313 - 28 A CA 51.200 - 28 A CB 20.900 - 28 A N 122.800 - 29 L HN 8.529 - 29 L CA 53.400 - 29 L CB 44.300 - 29 L N 121.700 - 30 A HN 9.612 - 30 A CA 49.900 - 30 A CB 20.500 - 30 A N 126.300 - 31 Y HN 9.117 - 31 Y CA 56.700 - 31 Y CB 40.200 - 31 Y N 121.100 - 32 Y HN 9.315 - 32 Y CA 55.100 - 32 Y CB 42.500 - 32 Y N 120.700 - 33 N HN 8.937 - 33 N CA 51.000 - 33 N CB 41.100 - 33 N N 117.600 - 34 N HN 8.860 - 34 N CA 52.800 - 34 N CB 39.100 - 34 N N 122.500 - 35 S HN 8.292 - 35 S CA 58.000 - 35 S CB 64.800 - 35 S N 118.200 - 37 G HN 8.427 - 37 G CA 44.800 - 37 G N 111.100 - 38 G HN 7.731 - 38 G CA 44.000 - 38 G N 109.400 - 39 R HN 8.366 - 39 R CA 56.300 - 39 R CB 29.700 - 39 R N 121.600 - 40 F HN 8.967 - 40 F CA 56.000 - 40 F CB 39.200 - 40 F N 127.200 - 41 V HN 8.073 - 41 V CA 63.000 - 41 V CB 31.000 - 41 V N 127.700 - 42 L HN 8.746 - 42 L CA 56.100 - 42 L CB 44.500 - 42 L N 124.100 - 43 A HN 7.511 - 43 A CA 50.600 - 43 A CB 23.600 - 43 A N 115.500 - 44 L HN 9.497 - 44 L CA 53.500 - 44 L CB 46.300 - 44 L N 121.100 - 45 L HN 9.650 - 45 L CA 53.200 - 45 L CB 46.200 - 45 L N 123.300 - 46 S HN 9.466 - 46 S CA 56.500 - 46 S CB 65.700 - 46 S N 118.500 - 47 D HN 9.127 - 47 D CA 55.900 - 47 D CB 40.800 - 47 D N 125.400 - 48 H HN 8.705 - 48 H CA 55.900 - 48 H CB 31.000 - 48 H N 118.400 - 49 Q HN 8.138 - 49 Q CB 29.400 - 49 Q N 120.600 - 50 D HN 8.401 - 50 D CA 52.900 - 50 D CB 39.700 - 50 D N 118.300 - 51 L HN 7.790 - 51 L CA 55.400 - 51 L CB 40.200 - 51 L N 117.600 - 52 K HN 8.098 - 52 K CA 56.200 - 52 K CB 36.300 - 52 K N 118.600 - 53 W HN 7.952 - 53 W CA 55.300 - 53 W CB 34.000 - 53 W N 117.900 - 54 A HN 9.127 - 54 A CA 50.200 - 54 A CB 23.400 - 54 A N 122.100 - 55 R HN 8.189 - 55 R CA 53.800 - 55 R CB 32.900 - 55 R N 121.300 - 56 F HN 8.681 - 56 F CA 54.100 - 56 F CB 40.200 - 56 F N 122.900 - 57 P CA 63.100 - 57 P CB 31.300 - 58 K HN 7.993 - 58 K CA 57.100 - 58 K CB 31.000 - 58 K N 127.300 - 59 S CA 60.600 - 60 D HN 7.780 - 60 D CA 53.000 - 60 D CB 40.100 - 60 D N 118.900 - 61 G HN 7.988 - 61 G CA 45.500 - 61 G N 107.200 - 62 T HN 8.025 - 62 T CA 62.000 - 62 T CB 69.900 - 62 T N 110.900 - 63 G HN 7.896 - 63 G CA 44.600 - 63 G N 108.800 - 64 T HN 8.530 - 64 T CA 61.400 - 64 T CB 71.600 - 64 T N 116.500 - 65 I HN 8.910 - 65 I CA 59.500 - 65 I CB 40.100 - 65 I N 124.100 - 66 Y HN 8.544 - 66 Y CA 56.700 - 66 Y CB 40.500 - 66 Y N 122.800 - 67 T HN 9.456 - 67 T CA 60.800 - 67 T CB 71.400 - 67 T N 119.100 - 68 E HN 8.957 - 68 E CA 56.000 - 68 E CB 29.900 - 68 E N 130.400 - 69 L HN 7.313 - 69 L CA 52.800 - 69 L CB 42.800 - 69 L N 122.300 - 70 E HN 8.621 - 70 E CA 55.100 - 70 E CB 28.000 - 70 E N 121.400 - 72 P CA 63.300 - 73 C HN 8.364 - 73 C CA 56.800 - 73 C CB 32.900 - 73 C N 122.400 - 74 R HN 8.685 - 74 R CA 56.300 - 74 R N 126.200 - 76 V HN 8.541 - 76 V CA 61.500 - 76 V N 123.700 - 77 T HN 8.595 - 77 T CA 59.100 - 77 T CB 70.900 - 77 T N 119.900 - 78 D HN 8.564 - 78 D CA 54.500 - 78 D CB 41.800 - 78 D N 124.600 - 79 T HN 7.568 - 79 T CA 59.700 - 79 T CB 70.700 - 79 T N 115.100 - 80 P CA 64.700 - 80 P CB 31.400 - 81 K HN 7.667 - 81 K CA 54.600 - 81 K CB 31.700 - 81 K N 114.800 - 82 G HN 7.748 - 82 G CA 43.500 - 82 G N 110.100 - 83 P CA 62.900 - 83 P CB 31.300 - 84 K HN 8.967 - 84 K CA 54.000 - 84 K CB 34.600 - 84 K N 124.400 - 85 V HN 8.685 - 85 V CA 62.500 - 85 V N 127.300 - 86 K HN 8.136 - 86 K CA 57.300 - 86 K CB 30.400 - 86 K N 126.200 - 87 Y CA 57.400 - 88 L HN 8.855 - 88 L CA 52.800 - 88 L CB 43.800 - 88 L N 125.800 - 89 Y HN 9.916 - 89 Y CA 55.100 - 89 Y CB 40.200 - 89 Y N 127.700 - 90 F HN 8.921 - 90 F CA 58.400 - 90 F CB 38.800 - 90 F N 123.300 - 91 I HN 7.515 - 91 I CA 60.900 - 91 I CB 37.200 - 91 I N 119.700 - 92 K CA 57.600 - 92 K CB 30.600 - 93 G HN 8.443 - 93 G CA 44.900 - 93 G N 108.100 - 94 L HN 8.092 - 94 L CA 54.700 - 94 L CB 41.500 - 94 L N 122.200 - 95 N HN 7.998 - 95 N CA 57.100 - 95 N N 126.100 - 98 N HN 8.120 - 98 N CA 54.800 - 98 N CB 41.500 - 98 N N 123.500 - 99 R HN 8.117 - 99 R CA 57.900 - 99 R CB 32.100 - 99 R N 123.700 - 100 G HN 9.157 - 100 G CA 44.700 - 100 G N 114.600 - 101 M HN 7.737 - 101 M CA 55.700 - 101 M N 123.200 - 110 V HN 7.955 - 110 V CA 61.700 - 110 V CB 32.300 - 110 V N 121.900 - 111 R HN 8.346 - 111 R CA 55.300 - 111 R CB 29.800 - 111 R N 124.100 - 112 L HN 8.392 - 112 L CA 54.800 - 112 L CB 41.500 - 112 L N 125.500 - 113 Q HN 7.780 - 113 Q CA 58.700 - 113 Q N 118.900 - -S2 -1 0.291010199617 N -2 0.326721167326 N -3 0.412880481566 E -4 0.502729134911 L -5 0.536257436928 S -6 0.498985428844 P -7 0.507272283801 V -8 0.588377692392 A -9 0.745102510769 L -10 0.853649165599 R -11 0.872187699473 Q -12 0.854035808667 M -13 0.838537691567 S -14 0.854211814532 C -15 0.874289306477 A -16 0.892686245343 A -17 0.894403121435 G -18 0.908933307533 T -19 0.911515652213 T -20 0.901429653972 Q -21 0.863189868307 T -22 0.811682884 A -23 0.771249137183 C -24 0.771720136792 T -25 0.803681774919 D -26 0.839218991113 D -27 0.846559358069 N -28 0.853041948097 A -29 0.862734964758 L -30 0.887652306625 A -31 0.899688631382 Y -32 0.905251369298 Y -33 0.867668810746 N -34 0.775139440121 N -35 0.694351252025 S -37 0.674721001693 G -38 0.721115752967 G -39 0.727352254658 R -40 0.768701061335 F -41 0.794764263824 V -42 0.855288048521 L -43 0.899522842291 A -44 0.917197676956 L -45 0.919898950634 L -46 0.900780514328 S -47 0.856108364849 D -48 0.703628834389 H -49 0.639032948625 Q -50 0.624543808471 D -51 0.730214093818 L -52 0.821630590272 K -53 0.889555650162 W -54 0.905881545418 A -55 0.879132060894 R -56 0.828411820681 F -57 0.798911498767 P -58 0.795224105341 K -59 0.800134134731 S -60 0.717295641401 D -61 0.625691717727 G -62 0.596210971525 T -63 0.658152292299 G -64 0.763727425332 T -65 0.833810366024 I -66 0.8357575776 Y -67 0.837950617936 T -68 0.825245794559 E -69 0.832984111892 L -70 0.81979281829 E -72 0.831126830042 P -73 0.848023389752 C -74 0.829721121028 R -76 0.83086527529 V -77 0.852886264881 T -78 0.843979112765 D -79 0.831513008852 T -80 0.817399288345 P -81 0.809206297659 K -82 0.796705128918 G -83 0.79827301081 P -84 0.813320915974 K -85 0.811933136543 V -86 0.816762406321 K -87 0.834889495193 Y -88 0.869537955955 L -89 0.876049740449 Y -90 0.815515111532 F -91 0.768934760373 I -92 0.720862374988 K -93 0.749715339519 G -94 0.794938837515 L -95 0.875319743779 N -98 0.865312836218 N -99 0.81643230854 R -100 0.767543239645 G -101 0.719096916205 M -110 0.664137759865 V -111 0.706162159345 R -112 0.751417600152 L -113 0.801435244576 Q - -pH -6.80 diff --git a/train_model/shifts/6502.tab b/train_model/shifts/6502.tab deleted file mode 100644 index 6dc80bb..0000000 --- a/train_model/shifts/6502.tab +++ /dev/null @@ -1,662 +0,0 @@ - -DATA SEQUENCE GSHMPQPDAA TALAITADSE TLPESEKYNP GPQDFLLKMP GVNAKNCRSL -DATA SEQUENCE MHHVKNIAEL AALSQDELTS ILGNAANAKQ LYDFIHTSFA EVVSKGKGKK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 H HA 4.200 - 3 H C 174.625 - 3 H CA 55.979 - 3 H CB 30.096 - 4 M HN 8.275 - 4 M HA 4.755 - 4 M CA 53.209 - 4 M CB 32.496 - 4 M N 123.778 - 5 P HA 4.389 - 5 P C 177.216 - 5 P CA 63.202 - 5 P CB 32.035 - 5 P CG 27.423 - 6 Q HN 8.505 - 6 Q CA 57.343 - 6 Q CB 30.104 - 6 Q N 121.742 - 7 P HA 4.389 - 7 P C 176.642 - 7 P CA 63.472 - 7 P CB 32.050 - 7 P CG 27.234 - 8 D HN 8.300 - 8 D HA 4.519 - 8 D C 176.216 - 8 D CA 54.269 - 8 D CB 41.212 - 8 D N 120.551 - 9 A HN 8.121 - 9 A HA 4.230 - 9 A C 177.168 - 9 A CA 53.039 - 9 A CB 19.267 - 9 A N 124.904 - 10 A HN 8.213 - 10 A HA 4.273 - 10 A C 178.416 - 10 A CA 53.220 - 10 A CB 18.948 - 10 A N 122.606 - 11 T HN 7.864 - 11 T HA 4.218 - 11 T C 174.542 - 11 T CA 62.303 - 11 T CB 69.605 - 11 T N 113.184 - 12 A HN 8.057 - 12 A HA 4.276 - 12 A C 177.591 - 12 A CA 52.762 - 12 A CB 19.211 - 12 A N 126.407 - 13 L HN 7.970 - 13 L HA 4.257 - 13 L C 177.022 - 13 L CA 55.143 - 13 L CB 42.510 - 13 L CG 26.976 - 13 L N 121.379 - 14 A HN 8.048 - 14 A HA 4.313 - 14 A C 177.490 - 14 A CA 52.390 - 14 A CB 19.261 - 14 A N 125.182 - 15 I HN 7.971 - 15 I HA 4.192 - 15 I C 176.505 - 15 I CA 61.148 - 15 I CB 38.782 - 15 I N 120.450 - 16 T HN 8.082 - 16 T HA 4.323 - 16 T C 174.262 - 16 T CA 61.721 - 16 T CB 69.862 - 16 T N 118.513 - 17 A HN 8.263 - 17 A HA 4.309 - 17 A C 177.407 - 17 A CA 52.646 - 17 A CB 19.442 - 17 A N 126.971 - 18 D HN 8.237 - 18 D HA 4.568 - 18 D C 176.449 - 18 D CA 54.556 - 18 D CB 41.245 - 18 D N 120.152 - 19 S HN 8.120 - 19 S HA 4.366 - 19 S C 174.648 - 19 S CA 58.793 - 19 S CB 63.856 - 19 S N 116.162 - 20 E HN 8.327 - 20 E HA 4.319 - 20 E C 176.489 - 20 E CA 56.728 - 20 E CB 30.378 - 20 E CG 36.289 - 20 E N 122.809 - 21 T HN 8.033 - 21 T HA 4.287 - 21 T C 174.207 - 21 T CA 61.533 - 21 T CB 69.776 - 21 T N 115.897 - 22 L HN 8.191 - 22 L HA 4.589 - 22 L CA 53.091 - 22 L CB 41.893 - 22 L CG 23.618 - 22 L N 126.697 - 23 P HA 4.417 - 23 P C 177.289 - 23 P CA 63.223 - 23 P CB 32.092 - 23 P CG 27.472 - 24 E HN 8.636 - 24 E HA 4.142 - 24 E C 176.999 - 24 E CA 57.614 - 24 E CB 29.624 - 24 E CG 36.452 - 24 E N 121.371 - 25 S HN 8.128 - 25 S HA 4.344 - 25 S C 175.091 - 25 S CA 59.627 - 25 S CB 63.483 - 25 S N 114.896 - 26 E HN 8.271 - 26 E HA 4.279 - 26 E C 177.322 - 26 E CA 56.883 - 26 E CB 29.931 - 26 E CG 36.232 - 26 E N 121.973 - 27 K HN 7.807 - 27 K HA 4.154 - 27 K C 175.562 - 27 K CA 56.473 - 27 K CB 33.824 - 27 K CG 24.544 - 27 K N 120.184 - 28 Y HN 7.732 - 28 Y HA 5.267 - 28 Y C 176.057 - 28 Y CA 56.569 - 28 Y CB 40.264 - 28 Y N 119.092 - 29 N HN 8.892 - 29 N HA 4.981 - 29 N CA 50.900 - 29 N CB 38.616 - 29 N N 124.287 - 30 P HA 4.329 - 30 P C 177.800 - 30 P CA 65.416 - 30 P CB 32.207 - 30 P CG 27.448 - 31 G HN 8.683 - 31 G HA2 4.061 - 31 G HA3 3.931 - 31 G CA 48.270 - 31 G N 105.851 - 32 P HA 4.208 - 32 P CA 65.417 - 32 P CB 33.707 - 33 Q HN 7.315 - 33 Q HA 3.898 - 33 Q C 176.485 - 33 Q CA 60.005 - 33 Q CB 29.875 - 33 Q N 116.174 - 34 D HN 8.723 - 34 D HA 4.362 - 34 D C 178.503 - 34 D CA 57.225 - 34 D CB 40.328 - 34 D N 119.013 - 35 F HN 7.483 - 35 F HA 3.908 - 35 F C 177.387 - 35 F CA 60.934 - 35 F CB 43.063 - 35 F N 119.393 - 36 L HN 8.352 - 36 L HA 4.003 - 36 L C 178.763 - 36 L CA 58.176 - 36 L CB 43.154 - 36 L N 119.199 - 37 L HN 7.942 - 37 L HA 3.768 - 37 L C 178.039 - 37 L CA 56.316 - 37 L CB 41.610 - 37 L CG 27.863 - 37 L N 114.114 - 38 K HN 7.173 - 38 K HA 4.216 - 38 K CA 54.586 - 38 K CB 33.537 - 38 K CG 18.643 - 38 K N 116.972 - 39 M HN 7.853 - 39 M N 122.407 - 40 P HA 3.938 - 40 P C 173.799 - 40 P CA 63.651 - 40 P CB 32.057 - 40 P CG 27.411 - 41 G HN 7.813 - 41 G HA2 3.945 - 41 G HA3 4.426 - 41 G CA 45.009 - 41 G N 107.513 - 42 V HN 7.369 - 42 V HA 4.265 - 42 V C 175.669 - 42 V CA 61.726 - 42 V CB 31.595 - 42 V N 120.292 - 43 N HN 9.216 - 43 N HA 4.763 - 43 N CA 51.601 - 43 N CB 40.750 - 43 N N 124.242 - 45 K HA 4.229 - 45 K C 177.217 - 46 N HN 8.105 - 46 N HA 4.755 - 46 N C 179.225 - 46 N CA 53.195 - 46 N CB 39.653 - 46 N N 117.607 - 47 C HN 8.021 - 47 C HA 3.919 - 47 C C 176.086 - 47 C CA 61.439 - 47 C CB 26.572 - 47 C N 119.311 - 48 R HN 7.983 - 48 R HA 3.735 - 48 R C 178.430 - 48 R CA 59.767 - 48 R CB 29.452 - 48 R N 122.428 - 49 S HN 7.785 - 49 S HA 4.278 - 49 S C 177.594 - 49 S CA 61.529 - 49 S CB 62.496 - 49 S N 115.444 - 50 L HN 7.250 - 50 L HA 3.860 - 50 L C 177.700 - 50 L CA 58.856 - 50 L CB 42.381 - 50 L CG 23.169 - 50 L N 121.558 - 51 M HN 7.707 - 51 M HA 3.553 - 51 M C 175.411 - 51 M CA 58.866 - 51 M CB 33.736 - 51 M CG 28.987 - 51 M N 114.600 - 52 H HN 7.596 - 52 H HA 4.489 - 52 H C 175.604 - 52 H CA 57.328 - 52 H CB 29.666 - 52 H N 112.531 - 53 H HN 7.733 - 53 H HA 4.648 - 53 H C 173.877 - 53 H CA 58.145 - 53 H CB 32.149 - 53 H N 116.873 - 54 V HN 7.937 - 54 V HA 4.477 - 54 V C 175.709 - 54 V CA 60.587 - 54 V CB 34.059 - 54 V N 118.618 - 55 K HN 8.895 - 55 K HA 4.002 - 55 K C 176.373 - 55 K CA 59.903 - 55 K CB 34.006 - 55 K CG 25.072 - 55 K N 123.321 - 56 N HN 7.287 - 56 N CA 50.746 - 56 N CB 39.598 - 56 N N 113.261 - 57 I HN 9.041 - 57 I HA 3.504 - 57 I CA 64.817 - 57 I CB 35.992 - 57 I N 121.385 - 58 A HN 6.953 - 58 A HA 3.736 - 58 A C 180.243 - 58 A CA 54.978 - 58 A CB 17.664 - 58 A N 120.422 - 59 E HN 8.194 - 59 E HA 3.976 - 59 E C 179.232 - 59 E CA 59.288 - 59 E CB 29.780 - 59 E CG 37.528 - 59 E N 118.882 - 60 L HN 7.866 - 60 L HA 4.003 - 60 L C 179.033 - 60 L CA 57.907 - 60 L CB 42.413 - 60 L CG 26.307 - 60 L N 120.117 - 61 A HN 7.591 - 61 A HA 3.908 - 61 A C 175.738 - 61 A CA 54.156 - 61 A CB 19.020 - 61 A N 117.339 - 62 A HN 7.406 - 62 A HA 4.518 - 62 A C 178.025 - 62 A CA 51.921 - 62 A CB 19.643 - 62 A N 118.734 - 63 L HN 7.002 - 63 L HA 4.550 - 63 L C 177.835 - 63 L CA 54.884 - 63 L CB 43.434 - 63 L N 119.111 - 64 S HN 9.427 - 64 S HA 4.596 - 64 S C 174.709 - 64 S CA 57.180 - 64 S CB 65.334 - 64 S N 119.728 - 65 Q HN 8.715 - 65 Q HA 3.565 - 65 Q C 179.075 - 65 Q CA 60.303 - 65 Q CB 28.251 - 65 Q N 122.388 - 66 D HN 8.414 - 66 D HA 4.273 - 66 D C 178.992 - 66 D CA 57.778 - 66 D CB 40.339 - 66 D N 120.639 - 67 E HN 7.961 - 67 E HA 4.007 - 67 E C 179.947 - 67 E CA 59.624 - 67 E CB 30.231 - 67 E CG 34.191 - 67 E N 123.059 - 68 L HN 8.330 - 68 L HA 3.949 - 68 L C 178.615 - 68 L CA 57.986 - 68 L CB 43.001 - 68 L N 119.348 - 69 T HN 8.379 - 69 T C 178.720 - 69 T N 119.840 - 70 S HN 7.564 - 70 S HA 4.099 - 70 S C 176.038 - 70 S N 117.561 - 71 I HN 7.587 - 71 I HA 3.505 - 71 I C 177.354 - 71 I CA 64.282 - 71 I CB 39.422 - 71 I N 119.803 - 72 L HN 8.492 - 72 L HA 4.154 - 72 L C 178.890 - 72 L CA 56.278 - 72 L CB 42.549 - 72 L CG 27.281 - 72 L N 116.112 - 73 G HN 8.120 - 73 G HA2 4.092 - 73 G HA3 3.830 - 73 G C 173.417 - 73 G CA 46.005 - 73 G N 108.443 - 74 N HN 6.591 - 74 N CA 53.730 - 74 N CB 41.595 - 74 N N 114.983 - 76 A HN 8.331 - 76 A HA 4.176 - 76 A CA 55.325 - 76 A CB 17.711 - 76 A N 123.812 - 77 N HN 8.361 - 77 N HA 4.425 - 77 N C 176.483 - 77 N CA 56.111 - 77 N CB 37.931 - 77 N N 118.663 - 78 A HN 7.540 - 78 A HA 3.813 - 78 A C 178.308 - 78 A CA 55.357 - 78 A CB 20.269 - 78 A N 120.181 - 79 K HN 8.009 - 79 K HA 3.950 - 79 K C 177.663 - 79 K CA 59.779 - 79 K CB 32.500 - 79 K N 119.186 - 80 Q HN 7.661 - 80 Q HA 4.062 - 80 Q CA 59.313 - 80 Q CB 29.064 - 80 Q N 116.786 - 81 L HN 7.835 - 81 L HA 3.290 - 81 L CA 58.140 - 81 L CB 42.568 - 81 L N 122.407 - 82 Y HN 8.872 - 82 Y HA 3.818 - 82 Y C 178.828 - 82 Y CA 63.623 - 82 Y CB 39.661 - 82 Y N 120.268 - 83 D HN 9.255 - 83 D HA 4.637 - 83 D C 179.684 - 83 D CA 57.142 - 83 D CB 38.703 - 83 D N 119.494 - 84 F HN 8.034 - 84 F HA 4.434 - 84 F C 175.666 - 84 F CA 61.369 - 84 F CB 32.717 - 84 F N 122.998 - 85 I HN 7.657 - 85 I HA 3.393 - 85 I C 175.472 - 85 I CA 64.347 - 85 I CB 39.353 - 85 I N 115.175 - 86 H HN 7.560 - 86 H HA 4.453 - 86 H C 174.803 - 86 H CA 56.600 - 86 H CB 29.667 - 86 H N 111.207 - 87 T HN 7.523 - 87 T HA 4.104 - 87 T C 172.659 - 87 T CA 64.698 - 87 T CB 69.757 - 87 T N 119.461 - 88 S HN 8.525 - 88 S HA 4.754 - 88 S C 175.252 - 88 S CA 56.556 - 88 S CB 64.295 - 88 S N 120.614 - 89 F HN 9.028 - 89 F HA 4.367 - 89 F CA 58.937 - 89 F CB 39.431 - 89 F N 126.956 - 90 A HN 8.303 - 90 A HA 4.029 - 90 A C 178.992 - 90 A CA 54.238 - 90 A CB 19.052 - 90 A N 121.477 - 91 E HN 7.817 - 91 E HA 4.135 - 91 E C 177.621 - 91 E CA 57.652 - 91 E CB 30.011 - 91 E CG 36.529 - 91 E N 117.832 - 92 V HN 7.611 - 92 V HA 3.872 - 92 V C 177.321 - 92 V CA 64.150 - 92 V CB 32.294 - 92 V N 119.348 - 93 V HN 7.816 - 93 V HA 3.929 - 93 V C 177.031 - 93 V CA 63.567 - 93 V CB 31.992 - 93 V N 119.664 - 94 S HN 7.959 - 94 S HA 4.322 - 94 S C 175.297 - 94 S CA 59.292 - 94 S CB 63.575 - 94 S N 117.463 - 95 K HN 8.026 - 95 K HA 4.243 - 95 K C 177.447 - 95 K CA 57.068 - 95 K CB 32.627 - 95 K CG 24.870 - 95 K N 122.794 - 96 G HN 8.202 - 96 G HA2 4.308 - 96 G HA3 3.924 - 96 G C 174.362 - 96 G CA 45.612 - 96 G N 109.219 - 97 K HN 8.011 - 97 K HA 4.299 - 97 K C 177.185 - 97 K CA 56.543 - 97 K CB 33.081 - 97 K CG 24.708 - 97 K N 120.996 - 98 G HN 8.354 - 98 G HA2 3.927 - 98 G HA3 3.927 - 98 G C 173.832 - 98 G CA 45.240 - 98 G N 110.157 - 99 K HN 8.016 - 99 K HA 4.316 - 99 K C 175.616 - 99 K CA 56.404 - 99 K CB 33.075 - 99 K CG 24.565 - 99 K N 121.763 - 100 K HN 7.912 - 100 K HA 4.123 - 100 K CA 57.759 - 100 K CB 33.681 - 100 K CG 24.767 - 100 K N 128.673 - -S2 -3 0.567117610122 H -4 0.580445310444 M -5 0.587693561123 P -6 0.613487775256 Q -7 0.588212528887 P -8 0.590262195748 D -9 0.464928238352 A -10 0.392106403103 A -11 0.297591242965 T -12 0.256605188092 A -13 0.237129021375 L -14 0.255926119125 A -15 0.268216968008 I -16 0.347070412489 T -17 0.418493761252 A -18 0.553140523205 D -19 0.462153963396 S -20 0.420933727684 E -21 0.367990749797 T -22 0.438351232591 L -23 0.497082112035 P -24 0.597609358243 E -25 0.606084390352 S -26 0.648349885504 E -27 0.672296569603 K -28 0.743882035009 Y -29 0.758302758249 N -30 0.782037871674 P -31 0.810011806408 G -32 0.84822738966 P -33 0.883079720773 Q -34 0.897378740616 D -35 0.891680486699 F -36 0.872239331305 L -37 0.850377570169 L -38 0.840335661503 K -39 0.822926287565 M -40 0.799656007413 P -41 0.753881234212 G -42 0.704402307931 V -43 0.666178480508 N -45 0.711233103509 K -46 0.786513642155 N -47 0.855948200776 C -48 0.885678546996 R -49 0.892096195352 S -50 0.890053923583 L -51 0.885767574807 M -52 0.865928147646 H -53 0.844355760902 H -54 0.837513292523 V -55 0.853447445845 K -56 0.882931278896 N -57 0.900578041601 I -58 0.905168159361 A -59 0.893683428546 E -60 0.87120836491 L -61 0.836119660363 A -62 0.790420424063 A -63 0.791650926621 L -64 0.824150559591 S -65 0.889519235066 Q -66 0.911385335345 D -67 0.910294491917 E -68 0.895531831465 L -69 0.889949608421 T -70 0.874967632958 S -71 0.844633135433 I -72 0.793336519263 L -73 0.75258272921 G -74 0.747507106622 N -76 0.804687360799 A -77 0.82971163077 N -78 0.852900098057 A -79 0.870468087666 K -80 0.892028827357 Q -81 0.91058640909 L -82 0.917923099073 Y -83 0.908732661025 D -84 0.88558542432 F -85 0.875958189198 I -86 0.863984931495 H -87 0.857664540683 T -88 0.83093856735 S -89 0.810389695678 F -90 0.796136117574 A -91 0.786840424461 E -92 0.766644170619 V -93 0.709079267441 V -94 0.624888504731 S -95 0.497805067576 K -96 0.380971945191 G -97 0.294056751221 K -98 0.200787626245 G -99 0.13490890344 K -100 0.0902230371168 K - -pH -6.40 diff --git a/train_model/shifts/6503.tab b/train_model/shifts/6503.tab deleted file mode 100644 index 2156c03..0000000 --- a/train_model/shifts/6503.tab +++ /dev/null @@ -1,771 +0,0 @@ -REMARK 2 A N 125.955 59.393 22.860 -REMARK 2 A HN 8.400 59.393 22.860 -REMARK 2 A CA 52.310 59.393 22.860 -REMARK 2 A HA 4.203 59.393 22.860 -REMARK 2 A C 177.297 59.393 22.860 -REMARK 2 A CB 19.406 59.393 22.860 -REMARK 49 D N 124.599 52.707 22.860 -REMARK 49 D HN 7.129 52.707 22.860 -REMARK 49 D CA 52.991 52.707 22.860 -REMARK 49 D HA 4.519 52.707 22.860 -REMARK 49 D C 175.074 52.707 22.860 -REMARK 49 D CB 44.294 52.707 22.860 -REMARK 50 N N 118.611 75.883 22.860 -REMARK 50 N HN 8.596 75.883 22.860 -REMARK 50 N CA 55.856 75.883 22.860 -REMARK 50 N HA 4.316 75.883 22.860 -REMARK 50 N C 175.582 75.883 22.860 -REMARK 50 N CB 38.500 75.883 22.860 -REMARK 50 N CG 177.251 75.883 22.860 -REMARK 51 A N 121.767 72.983 22.860 -REMARK 51 A HN 8.364 72.983 22.860 -REMARK 51 A CA 53.725 72.983 22.860 -REMARK 51 A HA 4.386 72.983 22.860 -REMARK 51 A C 179.116 72.983 22.860 -REMARK 51 A CB 19.661 72.983 22.860 -REMARK 52 K N 117.065 57.660 22.860 -REMARK 52 K HN 8.637 57.660 22.860 -REMARK 52 K CA 56.304 57.660 22.860 -REMARK 52 K HA 4.200 57.660 22.860 -REMARK 52 K C 177.371 57.660 22.860 -REMARK 52 K CB 33.795 57.660 22.860 -REMARK 52 K CG 25.084 57.660 22.860 -REMARK 53 G N 109.362 41.067 22.860 -REMARK 53 G HN 7.934 41.067 22.860 -REMARK 53 G CA 44.737 41.067 22.860 -REMARK 53 G HA2 3.307 41.067 22.860 -REMARK 53 G HA3 4.033 41.067 22.860 -REMARK 53 G C 174.784 41.067 22.860 -REMARK 65 D N 125.214 45.683 22.860 -REMARK 65 D HN 9.041 45.683 22.860 -REMARK 65 D CA 57.360 45.683 22.860 -REMARK 65 D HA 4.309 45.683 22.860 -REMARK 65 D C 177.418 45.683 22.860 -REMARK 65 D CB 39.923 45.683 22.860 -REMARK 66 S N 110.709 46.040 22.860 -REMARK 66 S HN 7.806 46.040 22.860 -REMARK 66 S CA 58.172 46.040 22.860 -REMARK 66 S HA 4.370 46.040 22.860 -REMARK 66 S C 174.904 46.040 22.860 -REMARK 66 S CB 63.259 46.040 22.860 -REMARK 67 G N 110.517 41.067 22.860 -REMARK 67 G HN 7.629 41.067 22.860 -REMARK 67 G CA 45.226 41.067 22.860 -REMARK 67 G HA2 3.658 41.067 22.860 -REMARK 67 G HA3 4.308 41.067 22.860 -REMARK 67 G C 173.390 41.067 22.860 -REMARK 104 T N 112.558 56.597 22.860 -REMARK 104 T HN 8.153 56.597 22.860 -REMARK 104 T CA 61.588 56.597 22.860 -REMARK 104 T HA 4.439 56.597 22.860 -REMARK 104 T CB 70.204 56.597 22.860 - -DATA SEQUENCE QAEEWYFGKI TRRESERLLL NPENPRGTFL VRESETTKGA YCLSVSDFDN -DATA SEQUENCE AKGLNVKHYK IRKLDSGGFY ITSRTQFSSL QQLVAYYSKH ADGLCHRLTN -DATA SEQUENCE VCPTSK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 Q CA 55.951 - 1 Q HA 4.316 - 1 Q C 174.959 - 1 Q CB 29.501 - 1 Q CG 33.599 - 3 E N 119.601 - 3 E HN 8.226 - 3 E CA 55.956 - 3 E HA 3.938 - 3 E C 178.124 - 3 E CB 28.790 - 3 E CG 35.907 - 4 E N 121.849 - 4 E HN 8.941 - 4 E CA 58.822 - 4 E HA 3.883 - 4 E C 175.653 - 4 E CB 29.504 - 4 E CG 36.401 - 5 W N 109.896 - 5 W HN 6.228 - 5 W CA 53.744 - 5 W HA 4.595 - 5 W C 175.674 - 5 W CB 30.862 - 6 Y N 123.239 - 6 Y HN 7.816 - 6 Y CA 58.884 - 6 Y HA 5.154 - 6 Y C 175.180 - 6 Y CB 37.667 - 7 F N 130.273 - 7 F HN 9.323 - 7 F CA 57.442 - 7 F HA 4.459 - 7 F C 176.368 - 7 F CB 40.160 - 8 G N 104.337 - 8 G HN 5.759 - 8 G CA 47.697 - 8 G HA2 3.568 - 8 G HA3 3.879 - 8 G C 174.275 - 9 K N 127.479 - 9 K HN 8.773 - 9 K CA 56.318 - 9 K HA 4.436 - 9 K C 175.829 - 9 K CB 31.394 - 9 K CG 25.217 - 10 I N 119.807 - 10 I HN 7.211 - 10 I CA 60.501 - 10 I HA 4.658 - 10 I C 175.260 - 10 I CB 40.112 - 11 T N 114.359 - 11 T HN 8.297 - 11 T CA 61.209 - 11 T HA 4.278 - 11 T C 176.272 - 11 T CB 71.520 - 12 R N 123.193 - 12 R HN 9.094 - 12 R CA 60.355 - 12 R HA 3.559 - 12 R C 179.752 - 12 R CB 29.808 - 12 R CG 27.290 - 13 R N 119.491 - 13 R HN 8.781 - 13 R CA 59.624 - 13 R HA 3.998 - 13 R C 179.000 - 13 R CB 30.027 - 13 R CG 27.169 - 14 E N 121.390 - 14 E HN 7.945 - 14 E CA 58.706 - 14 E HA 4.276 - 14 E C 178.930 - 14 E CB 29.473 - 14 E CG 35.749 - 15 S N 115.566 - 15 S HN 8.449 - 15 S CA 62.467 - 15 S HA 3.898 - 15 S C 175.480 - 15 S CB 63.256 - 16 E N 121.392 - 16 E HN 7.775 - 16 E CA 60.304 - 16 E HA 3.864 - 16 E C 176.903 - 16 E CB 28.219 - 16 E CG 37.656 - 17 R N 119.244 - 17 R HN 7.792 - 17 R CA 59.581 - 17 R HA 3.872 - 17 R C 179.870 - 17 R CB 30.212 - 17 R CG 27.452 - 18 L N 116.543 - 18 L HN 7.668 - 18 L CA 57.364 - 18 L HA 3.936 - 18 L CB 43.184 - 18 L CG 26.925 - 19 L N 118.539 - 19 L HN 8.032 - 19 L CA 57.199 - 19 L HA 3.852 - 19 L C 179.133 - 19 L CB 43.448 - 19 L CG 27.578 - 20 L N 119.522 - 20 L HN 8.037 - 20 L CA 55.183 - 20 L HA 4.193 - 20 L C 175.295 - 20 L CB 40.649 - 20 L CG 26.681 - 21 N N 120.012 - 21 N HN 6.600 - 21 N CA 51.716 - 21 N HA 4.690 - 21 N CB 39.386 - 21 N CG 177.415 - 22 P CA 64.349 - 22 P HA 4.302 - 22 P CB 32.044 - 22 P CG 27.239 - 23 E N 116.732 - 23 E HN 8.140 - 23 E CA 56.880 - 23 E HA 4.120 - 23 E C 177.552 - 23 E CB 29.694 - 23 E CG 36.496 - 24 N N 119.734 - 24 N HN 7.922 - 24 N CA 50.841 - 24 N HA 4.897 - 24 N CB 37.288 - 25 P CA 61.636 - 25 P HA 4.499 - 25 P C 176.797 - 25 P CB 32.621 - 25 P CG 27.182 - 26 R N 122.421 - 26 R HN 8.473 - 26 R CA 58.142 - 26 R HA 3.808 - 26 R C 177.599 - 26 R CB 30.290 - 26 R CG 27.282 - 27 G N 114.413 - 27 G HN 8.662 - 27 G CA 45.980 - 27 G HA2 3.441 - 27 G HA3 4.561 - 27 G C 174.852 - 28 T N 123.066 - 28 T HN 7.911 - 28 T CA 64.609 - 28 T HA 5.436 - 28 T C 174.890 - 28 T CB 67.527 - 29 F N 121.219 - 29 F HN 8.580 - 29 F CA 55.964 - 29 F HA 6.289 - 29 F C 172.554 - 29 F CB 45.402 - 30 L N 113.193 - 30 L HN 8.788 - 30 L CA 54.493 - 30 L HA 4.648 - 30 L C 174.855 - 30 L CB 45.772 - 30 L CG 25.194 - 31 V N 120.175 - 31 V HN 9.288 - 31 V CA 61.071 - 31 V HA 5.454 - 31 V C 173.511 - 31 V CB 34.442 - 32 R N 123.336 - 32 R HN 9.319 - 32 R CA 52.630 - 32 R HA 5.275 - 32 R C 175.303 - 32 R CB 34.258 - 32 R CG 26.590 - 33 E N 121.823 - 33 E HN 8.591 - 33 E CA 57.477 - 33 E HA 4.328 - 33 E C 176.802 - 33 E CB 30.292 - 33 E CG 37.028 - 34 S N 116.522 - 34 S HN 7.951 - 34 S CA 58.397 - 34 S HA 4.202 - 34 S C 175.696 - 34 S CB 63.545 - 35 E N 127.218 - 35 E HN 9.363 - 35 E CA 58.005 - 35 E HA 4.291 - 35 E C 177.295 - 35 E CB 30.464 - 35 E CG 37.215 - 36 T N 108.656 - 36 T HN 7.850 - 36 T CA 62.313 - 36 T HA 4.419 - 36 T C 175.397 - 36 T CB 70.551 - 37 T N 119.952 - 37 T HN 7.683 - 37 T CA 61.603 - 37 T HA 4.428 - 37 T C 173.209 - 37 T CB 70.988 - 38 K N 128.582 - 38 K HN 8.600 - 38 K CA 57.740 - 38 K HA 4.148 - 38 K C 178.154 - 38 K CB 31.840 - 38 K CG 24.698 - 39 G N 114.521 - 39 G HN 8.910 - 39 G CA 45.486 - 39 G HA2 3.648 - 39 G HA3 4.164 - 39 G C 172.535 - 40 A N 120.157 - 40 A HN 7.444 - 40 A CA 50.091 - 40 A HA 4.909 - 40 A C 176.777 - 40 A CB 20.251 - 41 Y N 117.291 - 41 Y HN 8.704 - 41 Y CA 57.366 - 41 Y HA 5.331 - 41 Y C 174.866 - 41 Y CB 43.319 - 42 C N 120.292 - 42 C HN 9.721 - 42 C CA 57.555 - 42 C HA 5.346 - 42 C C 172.237 - 42 C CB 30.400 - 43 L N 130.108 - 43 L HN 9.519 - 43 L CA 53.571 - 43 L HA 5.242 - 43 L C 174.708 - 43 L CB 45.061 - 43 L CG 27.393 - 44 S N 127.313 - 44 S HN 9.135 - 44 S CA 59.127 - 44 S HA 5.534 - 44 S C 172.805 - 44 S CB 65.374 - 45 V N 123.522 - 45 V HN 8.959 - 45 V CA 60.385 - 45 V HA 5.172 - 45 V C 175.174 - 45 V CB 37.162 - 46 S N 123.935 - 46 S HN 9.829 - 46 S CA 59.143 - 46 S HA 4.547 - 46 S C 172.898 - 46 S CB 64.727 - 47 D N 123.230 - 47 D HN 9.096 - 47 D CA 52.339 - 47 D HA 5.119 - 47 D C 175.069 - 47 D CB 45.555 - 48 F N 120.103 - 48 F HN 8.061 - 48 F CA 58.100 - 48 F HA 4.719 - 48 F C 173.789 - 48 F CB 43.216 - 54 L N 126.350 - 54 L HN 8.627 - 54 L CA 55.928 - 54 L HA 4.782 - 54 L C 176.728 - 54 L CB 42.988 - 54 L CG 27.445 - 55 N N 119.826 - 55 N HN 8.608 - 55 N CA 52.791 - 55 N HA 4.738 - 55 N C 171.008 - 55 N CB 41.776 - 55 N CG 176.947 - 56 V N 120.041 - 56 V HN 8.499 - 56 V CA 60.911 - 56 V HA 4.580 - 56 V C 175.072 - 56 V CB 34.527 - 57 K N 127.926 - 57 K HN 8.837 - 57 K CA 54.328 - 57 K HA 4.332 - 57 K CB 35.901 - 57 K CG 26.927 - 58 H N 118.813 - 58 H HN 8.020 - 58 H CA 54.504 - 58 H HA 5.217 - 58 H C 175.530 - 58 H CB 33.383 - 59 Y N 123.727 - 59 Y HN 9.753 - 59 Y CA 56.768 - 59 Y HA 4.761 - 59 Y C 175.176 - 59 Y CB 40.625 - 60 K N 125.522 - 60 K HN 8.940 - 60 K CA 57.859 - 60 K HA 4.433 - 60 K C 175.620 - 60 K CB 32.789 - 60 K CG 25.430 - 61 I N 126.744 - 61 I HN 8.772 - 61 I CA 60.655 - 61 I HA 4.344 - 61 I C 175.504 - 61 I CB 38.789 - 62 R N 127.430 - 62 R HN 8.471 - 62 R CA 54.721 - 62 R HA 4.519 - 62 R C 174.320 - 62 R CB 32.164 - 62 R CG 28.420 - 63 K N 119.908 - 63 K HN 8.431 - 63 K CA 54.453 - 63 K HA 5.005 - 63 K C 177.645 - 63 K CB 35.114 - 63 K CG 24.345 - 64 L N 128.174 - 64 L HN 8.647 - 64 L CA 54.217 - 64 L HA 4.557 - 64 L C 179.037 - 64 L CB 43.456 - 64 L CG 27.227 - 68 G N 109.353 - 68 G HN 7.796 - 68 G CA 44.542 - 68 G HA2 4.023 - 68 G HA3 4.140 - 68 G C 172.699 - 69 F N 117.061 - 69 F HN 9.216 - 69 F CA 57.123 - 69 F HA 5.868 - 69 F C 176.663 - 69 F CB 44.101 - 70 Y N 115.449 - 70 Y HN 9.079 - 70 Y CA 58.080 - 70 Y HA 5.207 - 70 Y C 172.624 - 70 Y CB 40.903 - 71 I N 119.924 - 71 I HN 9.869 - 71 I CA 63.492 - 71 I HA 4.583 - 71 I C 177.333 - 71 I CB 40.531 - 72 T N 115.202 - 72 T HN 9.110 - 72 T CA 59.446 - 72 T HA 5.001 - 72 T C 174.816 - 72 T CB 70.827 - 73 S N 118.841 - 73 S HN 8.818 - 73 S CA 60.900 - 73 S HA 3.457 - 73 S C 174.982 - 73 S CB 62.882 - 74 R N 118.075 - 74 R HN 7.706 - 74 R CA 57.539 - 74 R HA 4.125 - 74 R C 176.374 - 74 R CB 30.773 - 74 R CG 27.401 - 75 T N 115.975 - 75 T HN 7.471 - 75 T CA 61.459 - 75 T HA 4.183 - 75 T C 171.539 - 75 T CB 70.185 - 76 Q N 122.022 - 76 Q HN 7.910 - 76 Q CA 53.636 - 76 Q HA 4.997 - 76 Q C 174.786 - 76 Q CB 31.385 - 76 Q CG 33.100 - 77 F N 116.754 - 77 F HN 9.095 - 77 F CA 56.638 - 77 F HA 5.068 - 77 F C 176.574 - 77 F CB 44.624 - 78 S N 116.132 - 78 S HN 9.254 - 78 S CA 60.118 - 78 S HA 4.597 - 78 S C 174.254 - 78 S CB 63.778 - 79 S N 111.404 - 79 S HN 7.658 - 79 S CA 56.461 - 79 S HA 4.968 - 79 S C 174.146 - 79 S CB 66.937 - 80 L N 121.822 - 80 L HN 8.913 - 80 L CA 57.159 - 80 L HA 3.672 - 80 L C 178.319 - 80 L CB 42.031 - 80 L CG 26.258 - 81 Q N 118.345 - 81 Q HN 8.860 - 81 Q CA 60.114 - 81 Q HA 3.996 - 81 Q C 178.810 - 81 Q CB 27.622 - 81 Q CG 34.197 - 82 Q N 119.409 - 82 Q HN 7.866 - 82 Q CA 58.670 - 82 Q HA 4.000 - 82 Q C 177.815 - 82 Q CB 29.541 - 82 Q CG 34.657 - 83 L N 123.776 - 83 L HN 7.046 - 83 L CA 58.917 - 83 L HA 2.059 - 83 L C 177.574 - 83 L CB 41.951 - 83 L CG 27.236 - 84 V N 119.868 - 84 V HN 7.966 - 84 V CA 66.488 - 84 V HA 2.833 - 84 V C 178.663 - 84 V CB 31.664 - 85 A N 122.140 - 85 A HN 7.911 - 85 A CA 54.984 - 85 A HA 3.928 - 85 A C 180.559 - 85 A CB 18.046 - 86 Y N 119.829 - 86 Y HN 7.756 - 86 Y CA 62.526 - 86 Y HA 4.078 - 86 Y C 178.997 - 86 Y CB 39.641 - 87 Y N 118.102 - 87 Y HN 7.904 - 87 Y CA 60.625 - 87 Y HA 5.091 - 87 Y C 176.707 - 87 Y CB 37.263 - 88 S N 114.509 - 88 S HN 7.489 - 88 S CA 60.464 - 88 S HA 4.996 - 88 S C 174.465 - 88 S CB 63.141 - 89 K N 119.807 - 89 K HN 7.214 - 89 K CA 56.418 - 89 K HA 4.130 - 89 K C 176.118 - 89 K CB 34.258 - 89 K CG 24.799 - 90 H N 116.801 - 90 H HN 7.608 - 90 H CA 53.371 - 90 H HA 4.528 - 90 H C 172.300 - 90 H CB 30.628 - 91 A N 123.773 - 91 A HN 8.556 - 91 A CA 55.142 - 91 A HA 3.929 - 91 A C 177.270 - 91 A CB 18.303 - 92 D N 112.043 - 92 D HN 8.196 - 92 D CA 54.780 - 92 D HA 4.240 - 92 D C 175.387 - 92 D CB 41.343 - 93 G N 108.158 - 93 G HN 8.465 - 93 G CA 45.157 - 93 G HA2 3.688 - 93 G HA3 4.369 - 93 G C 175.814 - 94 L N 120.273 - 94 L HN 8.298 - 94 L CA 54.290 - 94 L HA 4.102 - 94 L C 177.275 - 94 L CB 42.395 - 94 L CG 26.635 - 95 C N 115.513 - 95 C HN 7.662 - 95 C CA 58.383 - 95 C HA 4.264 - 95 C C 173.563 - 95 C CB 28.260 - 96 H N 118.708 - 96 H HN 7.390 - 96 H CA 56.213 - 96 H HA 4.175 - 96 H C 171.792 - 96 H CB 31.479 - 97 R N 120.404 - 97 R HN 7.770 - 97 R CA 56.304 - 97 R HA 4.179 - 97 R C 176.389 - 97 R CB 30.729 - 97 R CG 27.263 - 98 L N 123.230 - 98 L HN 8.223 - 98 L CA 54.600 - 98 L HA 4.430 - 98 L C 177.946 - 98 L CB 38.571 - 98 L CG 25.592 - 99 T N 114.025 - 99 T HN 8.747 - 99 T CA 61.385 - 99 T HA 4.439 - 99 T C 175.507 - 99 T CB 69.779 - 100 N N 121.920 - 100 N HN 7.808 - 100 N CA 52.822 - 100 N HA 4.818 - 100 N C 173.369 - 100 N CB 40.084 - 100 N CG 177.119 - 101 V N 123.352 - 101 V HN 8.534 - 101 V CA 62.903 - 101 V HA 3.166 - 101 V CB 31.587 - 102 C N 129.162 - 102 C HN 8.313 - 102 C CA 58.640 - 102 C HA 4.010 - 102 C CB 28.250 - 103 P CA 63.191 - 103 P HA 4.657 - 103 P CB 32.664 - 103 P CG 27.488 - 105 S N 116.812 - 105 S HN 8.134 - 105 S CA 58.249 - 105 S HA 4.457 - 105 S CB 64.155 - 106 K N 128.745 - 106 K HN 8.066 - 106 K CA 57.763 - 106 K HA 4.178 - 106 K CB 33.753 - 106 K CG 24.911 - -S2 -1 0.567827654007 Q -3 0.732001551247 E -4 0.814713242965 E -5 0.847812014998 W -6 0.836677492087 Y -7 0.821854860568 F -8 0.817766324332 G -9 0.806572738405 K -10 0.823816694 I -11 0.840798871426 T -12 0.883909052764 R -13 0.888350551707 R -14 0.886927482493 E -15 0.885958741522 S -16 0.894102313803 E -17 0.899441254758 R -18 0.881209202781 L -19 0.843999288536 L -20 0.79253093398 L -21 0.770357231276 N -22 0.751166514062 P -23 0.743769217721 E -24 0.725361700507 N -25 0.741616163444 P -26 0.787776979385 R -27 0.854496727519 G -28 0.903881718496 T -29 0.926226313562 F -30 0.929192107512 L -31 0.918526865189 V -32 0.88020001061 R -33 0.80820606978 E -34 0.747312909371 S -35 0.719864489059 E -36 0.712349127375 T -37 0.731505195575 T -38 0.758106583955 K -39 0.809494291394 G -40 0.851276190957 A -41 0.881196947106 Y -42 0.905672223317 C -43 0.916878878355 L -44 0.913035296659 S -45 0.891988948183 V -46 0.840063635765 S -47 0.792215067853 D -48 0.747513606893 F -54 0.788694042815 L -55 0.806645115949 N -56 0.824026232726 V -57 0.82780073509 K -58 0.814067029977 H -59 0.787479518909 Y -60 0.768830844958 K -61 0.782187411466 I -62 0.809111615294 R -63 0.836082822189 K -64 0.826170708575 L -68 0.820975511051 G -69 0.870306779153 F -70 0.889536182506 Y -71 0.888826145416 I -72 0.869691094483 T -73 0.851776529443 S -74 0.837913380169 R -75 0.840196798034 T -76 0.842352068902 Q -77 0.844638261819 F -78 0.838689632136 S -79 0.852790313528 S -80 0.86667425534 L -81 0.895037693025 Q -82 0.910964252731 Q -83 0.930566699292 L -84 0.930109125361 V -85 0.919138225964 A -86 0.901879093715 Y -87 0.867046753548 Y -88 0.832687436463 S -89 0.800320294777 K -90 0.806456921552 H -91 0.810648016089 A -92 0.806288618107 D -93 0.759688868086 G -94 0.752031724003 L -95 0.751309126543 C -96 0.765126905142 H -97 0.679470674087 R -98 0.63464673931 L -99 0.643975441734 T -100 0.740483235634 N -101 0.831081989878 V -102 0.833229154509 C -103 0.713493477999 P -105 0.526621756798 S -106 0.512151248136 K - -pH -6.00 diff --git a/train_model/shifts/6506.tab b/train_model/shifts/6506.tab deleted file mode 100644 index 7dc2259..0000000 --- a/train_model/shifts/6506.tab +++ /dev/null @@ -1,427 +0,0 @@ -REMARK 3 R CA 54.211 46.550 23.432 -REMARK 3 R CB 30.490 46.550 23.432 -REMARK 3 R HN 8.454 46.550 23.432 -REMARK 3 R N 123.151 46.550 23.432 -REMARK 4 P CA 63.199 40.283 23.432 -REMARK 4 P CB 32.121 40.283 23.432 -REMARK 4 P CG 27.753 40.283 23.432 -REMARK 4 P C 178.271 40.283 23.432 -REMARK 4 P HA 4.625 40.283 23.432 - -DATA SEQUENCE KDRPSLcDLP ADSGSGTKAE KRIYYNSARK QcLRFDYTGQ GGNENNFRRT -DATA SEQUENCE YDcQRTcLYT - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 K CB 33.080 - 1 K CG 23.873 - 1 K C 172.580 - 1 K HA 4.125 - 2 D CA 54.432 - 2 D CB 41.344 - 2 D C 175.559 - 2 D HN 8.690 - 2 D HA 4.767 - 2 D N 123.473 - 5 S CA 61.191 - 5 S CB 62.776 - 5 S C 177.542 - 5 S HN 8.829 - 5 S HA 4.310 - 5 S N 120.366 - 6 L CA 57.762 - 6 L CB 40.582 - 6 L C 176.853 - 6 L HN 8.115 - 6 L HA 4.218 - 6 L N 122.169 - 7 c CA 57.260 - 7 c CB 39.349 - 7 c C 173.983 - 7 c HN 7.669 - 7 c HA 4.408 - 7 c N 116.543 - 8 D CA 54.368 - 8 D CB 41.901 - 8 D C 177.289 - 8 D HN 7.582 - 8 D HA 5.047 - 8 D N 114.479 - 9 L CA 53.388 - 9 L CB 41.062 - 9 L HN 7.580 - 9 L N 122.253 - 10 P CA 61.764 - 10 P CB 32.087 - 10 P CG 26.997 - 10 P C 175.621 - 10 P HA 4.632 - 11 A CA 52.088 - 11 A CB 15.363 - 11 A C 178.842 - 11 A HN 7.469 - 11 A HA 3.671 - 11 A N 120.824 - 12 D CA 52.375 - 12 D CB 43.863 - 12 D C 176.749 - 12 D HN 7.676 - 12 D HA 5.020 - 12 D N 121.934 - 13 S CA 61.726 - 13 S CB 64.029 - 13 S C 175.667 - 13 S HN 9.252 - 13 S HA 4.910 - 13 S N 121.765 - 14 G CA 45.264 - 14 G C 174.238 - 14 G HN 9.184 - 14 G HA2 3.844 - 14 G HA3 4.526 - 14 G N 111.730 - 15 S CA 57.360 - 15 S CB 64.269 - 15 S C 175.348 - 15 S HN 7.896 - 15 S HA 4.853 - 15 S N 113.228 - 16 G CA 44.568 - 16 G C 174.741 - 16 G HN 8.816 - 16 G HA2 3.598 - 16 G HA3 4.448 - 16 G N 111.011 - 17 T CA 61.119 - 17 T CB 70.004 - 17 T C 175.139 - 17 T HN 8.390 - 17 T HA 4.688 - 17 T N 107.262 - 18 K CA 55.081 - 18 K CB 33.763 - 18 K CG 24.895 - 18 K C 174.600 - 18 K HN 7.939 - 18 K HA 4.609 - 18 K N 122.813 - 19 A CA 52.286 - 19 A CB 19.485 - 19 A C 176.493 - 19 A HN 8.111 - 19 A HA 4.613 - 19 A N 124.378 - 20 E CA 54.586 - 20 E CB 33.176 - 20 E CG 36.159 - 20 E C 175.254 - 20 E HN 8.683 - 20 E HA 4.758 - 20 E N 121.603 - 21 K CA 55.460 - 21 K CB 32.763 - 21 K CG 24.578 - 21 K C 177.275 - 21 K HN 8.690 - 21 K HA 4.955 - 21 K N 122.447 - 22 R CA 52.253 - 22 R CB 34.978 - 22 R CG 29.554 - 22 R C 173.304 - 22 R HN 8.527 - 22 R HA 4.789 - 22 R N 125.387 - 23 I CA 58.038 - 23 I CB 40.023 - 23 I C 175.001 - 23 I HN 8.881 - 23 I HA 5.608 - 23 I N 120.316 - 24 Y CA 54.760 - 24 Y CB 41.202 - 24 Y C 172.809 - 24 Y HN 9.882 - 24 Y HA 5.360 - 24 Y N 126.812 - 25 Y CA 58.048 - 25 Y CB 39.656 - 25 Y C 173.746 - 25 Y HN 10.385 - 25 Y HA 4.468 - 25 Y N 123.062 - 26 N CA 51.612 - 26 N CB 40.014 - 26 N C 174.892 - 26 N HN 8.048 - 26 N HA 4.701 - 26 N N 126.650 - 27 S CA 60.626 - 27 S CB 63.008 - 27 S C 176.400 - 27 S HN 8.429 - 27 S HA 3.943 - 27 S N 121.116 - 28 A CA 54.788 - 28 A CB 18.297 - 28 A C 179.992 - 28 A HN 8.017 - 28 A HA 4.317 - 28 A N 124.917 - 29 R CA 55.533 - 29 R CB 31.087 - 29 R CG 27.181 - 29 R C 175.687 - 29 R HN 7.779 - 29 R HA 4.228 - 29 R N 114.463 - 30 K CA 56.794 - 30 K CB 29.253 - 30 K CG 24.886 - 30 K C 175.072 - 30 K HN 7.927 - 30 K HA 3.793 - 30 K N 117.604 - 31 Q CA 54.072 - 31 Q CB 35.027 - 31 Q CG 33.758 - 31 Q C 174.387 - 31 Q HN 6.800 - 31 Q HA 4.662 - 31 Q N 111.927 - 32 c CA 57.264 - 32 c CB 44.627 - 32 c C 173.825 - 32 c HN 8.674 - 32 c HA 5.273 - 32 c N 121.910 - 33 L CA 53.319 - 33 L CB 46.394 - 33 L CG 26.234 - 33 L C 175.190 - 33 L HN 9.026 - 33 L HA 4.884 - 33 L N 127.175 - 34 R CA 55.951 - 34 R CB 32.149 - 34 R CG 27.868 - 34 R C 177.024 - 34 R HN 8.351 - 34 R HA 5.552 - 34 R N 119.037 - 35 F CA 55.927 - 35 F CB 41.344 - 35 F C 172.185 - 35 F HN 9.497 - 35 F HA 5.063 - 35 F N 121.396 - 36 D CA 54.108 - 36 D CB 41.241 - 36 D C 173.983 - 36 D HN 8.359 - 36 D HA 4.959 - 36 D N 120.047 - 37 Y CA 55.304 - 37 Y CB 41.800 - 37 Y C 175.651 - 37 Y HN 8.837 - 37 Y HA 5.092 - 37 Y N 124.067 - 38 T CA 58.747 - 38 T CB 63.914 - 38 T C 175.495 - 38 T HN 7.911 - 38 T HA 4.551 - 38 T N 114.714 - 39 G CA 45.724 - 39 G C 172.773 - 39 G HA2 4.192 - 39 G HA3 3.337 - 40 Q CA 54.741 - 40 Q CB 32.600 - 40 Q CG 33.735 - 40 Q C 175.533 - 40 Q HN 6.647 - 40 Q HA 4.693 - 40 Q N 116.234 - 41 G CA 45.085 - 41 G C 176.066 - 41 G HN 8.943 - 41 G HA2 4.182 - 41 G HA3 3.906 - 41 G N 109.417 - 42 G CA 43.803 - 42 G C 173.265 - 42 G HN 9.292 - 42 G HA2 4.516 - 42 G HA3 3.711 - 42 G N 112.607 - 43 N CA 51.708 - 43 N CB 40.620 - 43 N C 175.522 - 43 N HN 9.210 - 43 N HA 5.043 - 43 N N 119.403 - 44 E CA 58.274 - 44 E CB 30.696 - 44 E CG 37.380 - 44 E C 177.209 - 44 E HN 8.289 - 44 E HA 4.155 - 44 E N 112.749 - 45 N CA 50.762 - 45 N CB 34.877 - 45 N C 174.207 - 45 N HN 8.303 - 45 N HA 4.768 - 45 N N 121.075 - 46 N CA 53.459 - 46 N CB 38.976 - 46 N C 173.983 - 46 N HN 6.547 - 46 N HA 4.856 - 46 N N 118.242 - 47 F CA 55.726 - 47 F CB 42.353 - 47 F C 175.794 - 47 F HN 10.039 - 47 F HA 5.063 - 47 F N 123.588 - 48 R CA 57.622 - 48 R CB 31.162 - 48 R CG 28.627 - 48 R C 177.040 - 48 R HN 9.466 - 48 R HA 4.512 - 48 R N 119.221 - 49 R CA 53.942 - 49 R CB 33.507 - 49 R CG 26.809 - 49 R HN 7.498 - 49 R HA 5.002 - 49 R N 113.085 - 50 T HN 9.263 - 50 T N 122.046 - 51 Y CA 60.984 - 51 Y CB 38.922 - 51 Y C 176.848 - 51 Y HA 4.396 - 52 D CA 57.161 - 52 D CB 41.122 - 52 D C 177.526 - 52 D HN 6.640 - 52 D HA 4.365 - 52 D N 115.867 - 53 c CA 58.631 - 53 c CB 44.619 - 53 c C 175.278 - 53 c HN 6.730 - 53 c HA 2.001 - 53 c N 120.799 - 54 Q CA 58.508 - 54 Q CB 27.764 - 54 Q CG 34.735 - 54 Q C 178.292 - 54 Q HN 8.355 - 54 Q HA 3.681 - 54 Q N 120.571 - 55 R CA 58.106 - 55 R CB 29.495 - 55 R CG 26.660 - 55 R C 177.125 - 55 R HN 8.098 - 55 R HA 4.014 - 55 R N 117.371 - 56 T CA 66.062 - 56 T CB 69.047 - 56 T C 175.504 - 56 T HN 7.140 - 56 T HA 4.108 - 56 T N 112.797 - 57 c CA 54.328 - 57 c CB 42.393 - 57 c C 173.580 - 57 c HN 7.553 - 57 c HA 4.749 - 57 c N 112.636 - 58 L CA 56.270 - 58 L CB 44.237 - 58 L CG 27.320 - 58 L C 176.817 - 58 L HN 7.522 - 58 L HA 4.373 - 58 L N 120.701 - 59 Y CA 56.469 - 59 Y CB 37.679 - 59 Y C 175.396 - 59 Y HN 7.745 - 59 Y HA 4.860 - 59 Y N 120.378 - 60 T CA 62.782 - 60 T CB 70.624 - 60 T HN 7.486 - 60 T N 118.585 - -S2 -1 0.782262289018 K -2 0.788977232417 D -5 0.838212298805 S -6 0.837359842973 L -7 0.840417171605 C -8 0.84397240442 D -9 0.837895793164 L -10 0.836556627325 P -11 0.840865284952 A -12 0.833971613485 D -13 0.813389774724 S -14 0.761227162268 G -15 0.734059367861 S -16 0.727508964298 G -17 0.745576570786 T -18 0.770009701898 K -19 0.781537995653 A -20 0.818918556385 E -21 0.855808959854 K -22 0.904958975649 R -23 0.918943169807 I -24 0.901439586106 Y -25 0.858655122074 Y -26 0.829345118974 N -27 0.817347809468 S -28 0.815878569238 A -29 0.827401864626 R -30 0.849632326075 K -31 0.884138239361 Q -32 0.898197454061 C -33 0.899662755913 L -34 0.888809407126 R -35 0.880548873613 F -36 0.862573666175 D -37 0.857921276075 Y -38 0.851228860434 T -39 0.841029446902 G -40 0.830666322069 Q -41 0.806063542718 G -42 0.811093433427 G -43 0.802291322848 N -44 0.810462949529 E -45 0.806312079479 N -46 0.812623058761 N -47 0.835405555797 F -48 0.856221228726 R -49 0.882231235628 R -50 0.893501012184 T -51 0.911551719663 Y -52 0.926362962864 D -53 0.931400375566 C -54 0.910165463237 Q -55 0.895201038386 R -56 0.881127534547 T -57 0.875673312322 C -58 0.829563198818 L -59 0.783613338315 Y -60 0.751030547527 T - -pH -5.20 diff --git a/train_model/shifts/6510.tab b/train_model/shifts/6510.tab deleted file mode 100644 index 2db6ca2..0000000 --- a/train_model/shifts/6510.tab +++ /dev/null @@ -1,962 +0,0 @@ - -DATA SEQUENCE MRGSHHHHHH GSNAKFGLWV DGNcEDIPHV NEFPAIDLFE cNKLVFELSA -DATA SEQUENCE SDQPKQYEQH LTDYEKIKEG FKNKNASMIK SAFLPTGAFK ADRYKSHGKG -DATA SEQUENCE YNWGNYNTET QKcEIFNVKP TcLINNSSYI ATTALSHPIE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M C 172.300 - 1 M CA 54.900 - 1 M CB 32.900 - 2 R N 124.400 - 2 R HN 8.800 - 2 R C 176.400 - 2 R CA 56.400 - 2 R HA 4.350 - 2 R CB 30.700 - 2 R CG 26.900 - 3 G N 110.800 - 3 G HN 8.550 - 3 G C 173.800 - 3 G CA 45.200 - 3 G HA3 3.920 - 4 S N 115.500 - 4 S HN 8.280 - 4 S C 174.500 - 4 S CA 58.300 - 4 S HA 4.330 - 4 S CB 63.800 - 5 H N 112.000 - 5 H HN 8.570 - 5 H C 174.200 - 5 H CA 55.300 - 5 H HA 4.640 - 5 H CB 29.100 - 6 H N 112.000 - 6 H HN 8.480 - 6 H C 174.200 - 6 H CA 55.400 - 6 H HA 4.670 - 6 H CB 28.900 - 7 H N 112.000 - 7 H HN 8.630 - 7 H C 174.100 - 7 H CA 55.300 - 7 H HA 4.640 - 7 H CB 29.200 - 8 H N 120.800 - 8 H HN 8.730 - 8 H C 174.100 - 8 H CA 55.300 - 8 H HA 4.640 - 8 H CB 29.200 - 9 H N 120.400 - 9 H HN 8.700 - 9 H C 174.200 - 9 H CA 55.300 - 9 H HA 4.640 - 9 H CB 29.200 - 10 H N 122.100 - 10 H HN 8.610 - 10 H C 175.400 - 10 H CA 55.300 - 10 H HA 4.950 - 10 H CB 29.200 - 11 G N 110.700 - 11 G HN 8.440 - 11 G C 173.800 - 11 G CA 45.000 - 11 G HA2 3.920 - 11 G HA3 4.250 - 12 S N 115.500 - 12 S HN 8.330 - 12 S C 174.300 - 12 S CA 57.900 - 12 S HA 4.540 - 12 S CB 63.800 - 13 N N 120.400 - 13 N HN 8.440 - 13 N C 175.200 - 13 N CA 53.200 - 13 N HA 4.470 - 13 N CB 38.900 - 14 A N 123.300 - 14 A HN 8.160 - 14 A C 177.600 - 14 A CA 53.200 - 14 A HA 4.640 - 14 A CB 19.200 - 15 K N 117.200 - 15 K HN 8.430 - 15 K C 176.000 - 15 K CA 53.300 - 15 K HA 4.370 - 15 K CB 28.900 - 16 F N 124.800 - 16 F HN 9.920 - 16 F C 176.400 - 16 F CA 58.300 - 16 F HA 4.950 - 16 F CB 40.900 - 17 G N 109.000 - 17 G HN 8.580 - 17 G C 171.400 - 17 G CA 45.800 - 17 G HA2 3.660 - 17 G HA3 4.180 - 18 L N 118.900 - 18 L HN 8.820 - 18 L C 175.400 - 18 L CA 52.800 - 18 L HA 4.600 - 18 L CB 45.800 - 18 L CG 26.700 - 19 W N 120.900 - 19 W HN 8.200 - 19 W C 176.200 - 19 W CA 56.800 - 19 W HA 4.560 - 19 W CB 29.800 - 20 V N 129.700 - 20 V HN 8.830 - 20 V C 175.000 - 20 V CA 61.800 - 20 V HA 4.000 - 20 V CB 34.800 - 21 D N 125.700 - 21 D HN 9.070 - 21 D C 175.400 - 21 D CA 54.700 - 21 D HA 4.070 - 21 D CB 38.900 - 22 G N 101.100 - 22 G HN 7.280 - 22 G C 172.400 - 22 G CA 45.800 - 22 G HA2 3.230 - 22 G HA3 3.840 - 23 N N 116.600 - 23 N HN 7.000 - 23 N C 171.700 - 23 N CA 51.200 - 23 N HA 4.460 - 23 N CB 42.200 - 24 c N 122.000 - 24 c HN 8.680 - 24 c C 173.400 - 24 c CA 54.700 - 24 c HA 4.870 - 24 c CB 39.600 - 25 E N 128.100 - 25 E HN 8.930 - 25 E C 174.400 - 25 E CA 54.300 - 25 E HA 4.440 - 25 E CB 31.100 - 26 D N 117.700 - 26 D HN 8.780 - 26 D CA 57.300 - 26 D HA 3.970 - 26 D CB 38.700 - 28 P C 176.300 - 28 P CA 64.400 - 28 P HA 4.490 - 28 P CB 32.500 - 29 H N 113.800 - 29 H HN 7.580 - 29 H C 174.400 - 29 H CA 54.000 - 29 H HA 4.860 - 29 H CB 28.900 - 30 V N 117.600 - 30 V HN 8.820 - 30 V C 174.600 - 30 V CA 59.600 - 30 V HA 4.880 - 30 V CB 32.600 - 31 N N 120.200 - 31 N HN 9.090 - 31 N C 173.600 - 31 N CA 52.200 - 31 N HA 4.960 - 31 N CB 40.500 - 32 E N 122.600 - 32 E HN 8.600 - 32 E C 175.000 - 32 E CA 55.600 - 32 E HA 4.960 - 32 E CB 32.000 - 32 E CG 36.800 - 33 F N 122.800 - 33 F HN 8.840 - 33 F CA 55.600 - 33 F HA 4.960 - 33 F CB 42.200 - 34 P C 174.400 - 34 P CA 59.200 - 34 P HA 4.470 - 35 A N 125.500 - 35 A HN 7.830 - 35 A C 177.200 - 35 A CA 52.600 - 35 A HA 4.270 - 35 A CB 19.400 - 36 I N 121.600 - 36 I HN 8.820 - 36 I C 173.600 - 36 I CA 63.300 - 36 I HA 4.610 - 36 I CB 38.800 - 37 D N 114.000 - 37 D HN 7.100 - 37 D C 177.700 - 37 D CA 51.600 - 37 D HA 4.020 - 37 D CB 41.400 - 38 L N 119.200 - 38 L HN 7.640 - 38 L C 174.400 - 38 L CA 55.100 - 38 L HA 3.850 - 38 L CB 42.500 - 39 F N 122.600 - 39 F HN 7.920 - 39 F C 175.300 - 39 F CA 58.300 - 39 F HA 4.510 - 39 F CB 38.500 - 40 E N 117.400 - 40 E HN 8.980 - 40 E C 178.400 - 40 E CA 58.700 - 40 E HA 4.490 - 40 E CB 28.700 - 40 E CG 35.200 - 41 c N 117.700 - 41 c HN 7.490 - 41 c C 173.600 - 41 c CA 55.400 - 41 c HA 4.580 - 41 c CB 39.500 - 42 N N 115.100 - 42 N HN 6.560 - 42 N C 174.700 - 42 N HA 4.270 - 43 K N 118.100 - 43 K HN 7.800 - 43 K CA 57.000 - 43 K HA 4.440 - 43 K CB 31.300 - 44 L C 173.700 - 44 L HA 3.870 - 45 V N 114.600 - 45 V HN 8.070 - 45 V C 174.800 - 45 V CA 66.500 - 45 V HA 4.280 - 46 F N 118.400 - 46 F HN 7.940 - 46 F HA 4.510 - 47 E N 118.700 - 47 E HN 8.560 - 47 E C 178.100 - 47 E CA 59.800 - 47 E HA 3.850 - 47 E CB 32.400 - 48 L N 120.200 - 48 L HN 7.630 - 48 L C 175.400 - 48 L CA 58.100 - 48 L HA 3.900 - 48 L CB 42.500 - 49 S N 115.200 - 49 S HN 8.170 - 49 S C 175.200 - 49 S CA 58.400 - 49 S HA 4.290 - 49 S CB 63.800 - 50 A N 122.600 - 50 A HN 7.620 - 50 A C 177.800 - 50 A CA 52.600 - 50 A HA 4.200 - 50 A CB 19.300 - 51 S N 113.700 - 51 S HN 7.880 - 51 S C 174.600 - 51 S CA 59.600 - 51 S HA 4.240 - 51 S CB 63.800 - 52 D N 117.100 - 52 D HN 8.280 - 52 D C 177.800 - 52 D CA 54.400 - 52 D HA 3.980 - 52 D CB 40.800 - 53 Q N 116.800 - 53 Q HN 7.490 - 53 Q CA 55.300 - 53 Q HA 4.600 - 53 Q CB 33.700 - 54 P C 177.100 - 54 P CA 63.500 - 54 P HA 4.600 - 54 P CB 32.400 - 54 P CG 27.400 - 55 K N 120.500 - 55 K HN 8.370 - 55 K C 177.000 - 55 K CA 56.500 - 55 K HA 4.320 - 55 K CB 32.400 - 55 K CG 24.800 - 56 Q N 119.800 - 56 Q HN 8.240 - 56 Q C 176.200 - 56 Q CA 56.500 - 56 Q HA 4.190 - 56 Q CB 29.100 - 56 Q CG 33.700 - 57 Y N 120.100 - 57 Y HN 8.180 - 57 Y C 174.000 - 57 Y CA 56.400 - 57 Y HA 4.870 - 57 Y CB 38.600 - 58 E N 121.400 - 58 E HN 8.420 - 58 E C 176.900 - 58 E CA 56.200 - 58 E HA 4.490 - 58 E CB 32.500 - 58 E CG 35.300 - 59 Q N 121.000 - 59 Q HN 8.600 - 59 Q C 175.800 - 59 Q CA 58.700 - 59 Q HA 4.970 - 59 Q CB 28.700 - 59 Q CG 35.000 - 60 H N 118.600 - 60 H HN 8.430 - 60 H C 174.500 - 60 H CA 55.300 - 60 H HA 4.660 - 60 H CB 29.200 - 61 L N 122.700 - 61 L HN 8.210 - 61 L C 178.000 - 61 L CA 55.600 - 61 L HA 4.350 - 61 L CB 42.400 - 61 L CG 26.500 - 62 T N 113.700 - 62 T HN 8.170 - 62 T C 174.500 - 62 T CA 62.400 - 62 T HA 4.290 - 62 T CB 69.700 - 63 D N 121.800 - 63 D HN 8.320 - 63 D C 176.800 - 63 D CA 55.300 - 63 D HA 4.490 - 63 D CB 40.300 - 64 Y N 120.000 - 64 Y HN 8.080 - 64 Y C 176.700 - 64 Y CA 59.700 - 64 Y HA 4.210 - 64 Y CB 38.500 - 65 E N 119.400 - 65 E HN 8.050 - 65 E C 177.200 - 65 E CA 57.900 - 65 E HA 4.090 - 65 E CB 29.500 - 65 E CG 35.400 - 66 K N 119.600 - 66 K HN 7.950 - 66 K C 177.900 - 66 K CA 57.200 - 66 K HA 4.510 - 66 K CB 31.700 - 66 K CG 24.500 - 67 I N 120.100 - 67 I HN 7.770 - 67 I C 177.300 - 67 I CA 62.400 - 67 I HA 4.000 - 67 I CB 38.200 - 68 K N 122.800 - 68 K HN 8.060 - 68 K C 179.100 - 68 K CA 57.400 - 68 K HA 4.510 - 68 K CB 32.430 - 68 K CG 24.800 - 69 E N 118.700 - 69 E HN 8.120 - 69 E C 177.300 - 69 E CA 57.300 - 69 E HA 4.180 - 69 E CB 29.300 - 69 E CG 35.000 - 70 G N 108.200 - 70 G HN 8.100 - 70 G C 174.400 - 70 G CA 45.500 - 70 G HA3 3.880 - 71 F N 119.600 - 71 F HN 7.950 - 71 F C 176.100 - 71 F CA 58.000 - 71 F HA 4.510 - 71 F CB 39.200 - 72 K N 121.600 - 72 K HN 8.110 - 72 K C 176.200 - 72 K CA 56.800 - 72 K HA 4.150 - 72 K CB 32.800 - 72 K CG 24.500 - 73 N N 118.600 - 73 N HN 8.250 - 73 N C 175.500 - 73 N CA 53.300 - 73 N HA 3.800 - 73 N CB 38.800 - 74 K N 121.600 - 74 K HN 8.280 - 74 K C 176.500 - 74 K CA 57.000 - 74 K HA 4.190 - 74 K CB 32.500 - 74 K CG 24.400 - 75 N N 118.500 - 75 N HN 8.330 - 75 N C 175.240 - 75 N CA 53.400 - 75 N HA 4.630 - 75 N CB 38.900 - 76 A N 123.800 - 76 A HN 8.160 - 76 A C 177.900 - 76 A CA 53.400 - 76 A HA 4.170 - 76 A CB 19.000 - 77 S N 113.900 - 77 S HN 8.200 - 77 S C 174.800 - 77 S CA 59.000 - 77 S HA 4.300 - 77 S CB 63.600 - 78 M N 121.600 - 78 M HN 8.170 - 78 M C 176.200 - 78 M CA 55.900 - 78 M HA 4.370 - 78 M CB 32.600 - 78 M CG 31.200 - 79 I N 121.300 - 79 I HN 7.940 - 79 I C 176.200 - 79 I CA 61.300 - 79 I HA 4.090 - 79 I CB 38.400 - 80 K N 124.600 - 80 K HN 8.300 - 80 K C 176.600 - 80 K CA 56.400 - 80 K HA 4.290 - 80 K CB 32.900 - 80 K CG 24.500 - 81 S N 115.700 - 81 S HN 8.150 - 81 S C 174.100 - 81 S CA 58.100 - 81 S HA 4.260 - 81 S CB 64.000 - 82 A N 125.300 - 82 A HN 8.200 - 82 A C 177.000 - 82 A CA 52.700 - 82 A HA 4.200 - 82 A CB 19.200 - 83 F N 118.200 - 83 F HN 8.030 - 83 F C 175.000 - 83 F CA 57.200 - 83 F HA 4.550 - 83 F CB 39.600 - 84 L N 124.800 - 84 L HN 7.970 - 84 L C 176.500 - 84 L CA 52.600 - 84 L HA 4.670 - 84 L CB 42.300 - 84 L CG 26.700 - 85 P C 177.000 - 85 P CA 63.300 - 85 P HA 4.400 - 85 P CB 31.900 - 85 P CG 27.400 - 86 T N 113.000 - 86 T HN 8.100 - 86 T C 175.300 - 86 T CA 62.200 - 86 T HA 4.390 - 86 T CB 69.600 - 87 G N 110.700 - 87 G HN 8.370 - 87 G C 173.900 - 87 G CA 45.500 - 87 G HA3 3.880 - 88 A N 123.200 - 88 A HN 8.030 - 88 A C 177.500 - 88 A CA 52.700 - 88 A HA 4.200 - 88 A CB 19.200 - 89 F N 119.400 - 89 F HN 8.080 - 89 F C 175.600 - 89 F CA 57.800 - 89 F HA 4.490 - 89 F CB 39.200 - 90 K N 123.100 - 90 K HN 8.050 - 90 K C 177.500 - 90 K CA 56.100 - 90 K HA 4.140 - 90 K CB 32.900 - 90 K CG 24.000 - 91 A N 124.500 - 91 A HN 8.180 - 91 A C 177.600 - 91 A CA 53.000 - 91 A HA 4.570 - 91 A CB 19.200 - 92 D N 118.700 - 92 D HN 8.250 - 92 D C 176.800 - 92 D CA 54.500 - 92 D HA 4.520 - 92 D CB 40.700 - 93 R N 120.300 - 93 R HN 8.070 - 93 R C 176.300 - 93 R CA 56.600 - 93 R HA 4.170 - 93 R CB 29.800 - 93 R CG 26.300 - 94 Y N 119.400 - 94 Y HN 8.040 - 94 Y C 175.800 - 94 Y CA 57.900 - 94 Y HA 4.520 - 94 Y CB 38.200 - 95 K N 121.600 - 95 K HN 7.920 - 95 K C 176.500 - 95 K CA 56.400 - 95 K HA 4.200 - 95 K CB 32.900 - 95 K CG 24.400 - 96 S N 116.200 - 96 S HN 8.150 - 96 S C 174.200 - 96 S CA 58.200 - 96 S HA 4.270 - 96 S CB 63.800 - 97 H N 119.700 - 97 H HN 8.500 - 97 H C 174.700 - 97 H CA 55.200 - 97 H HA 4.670 - 97 H CB 28.900 - 98 G N 109.600 - 98 G HN 8.430 - 98 G C 173.700 - 98 G CA 45.300 - 98 G HA3 3.960 - 99 K N 120.100 - 99 K HN 8.370 - 99 K C 176.800 - 99 K CA 56.100 - 99 K HA 4.500 - 99 K CB 33.400 - 99 K CG 23.900 - 100 G N 108.800 - 100 G HN 8.370 - 100 G C 174.400 - 100 G CA 45.500 - 100 G HA2 3.860 - 101 Y N 120.900 - 101 Y HN 8.020 - 101 Y C 174.500 - 101 Y CA 58.000 - 101 Y HA 4.520 - 101 Y CB 39.200 - 102 N N 121.300 - 102 N HN 7.720 - 102 N HA 4.500 - 103 W CA 57.500 - 103 W HA 4.430 - 103 W CB 34.400 - 104 G N 104.500 - 104 G HN 8.770 - 104 G C 171.200 - 104 G CA 45.400 - 104 G HA2 4.980 - 104 G HA3 5.320 - 105 N N 118.800 - 105 N HN 9.680 - 105 N C 174.600 - 105 N CA 51.700 - 105 N HA 5.890 - 105 N CB 43.300 - 106 Y N 124.200 - 106 Y HN 9.870 - 106 Y C 173.500 - 106 Y CA 56.200 - 106 Y HA 5.500 - 106 Y CB 40.200 - 107 N N 127.000 - 107 N HN 8.640 - 107 N CA 51.600 - 107 N HA 5.250 - 107 N CB 40.200 - 108 T N 114.600 - 108 T HN 8.470 - 108 T C 175.400 - 108 T CA 60.700 - 108 T HA 4.600 - 108 T CB 70.400 - 109 E N 117.700 - 109 E HN 8.180 - 109 E C 178.200 - 109 E CA 57.700 - 109 E HA 4.430 - 109 E CB 29.600 - 110 T N 107.500 - 110 T HN 7.350 - 110 T C 175.000 - 110 T CA 60.700 - 110 T HA 4.200 - 110 T CB 69.800 - 111 Q N 116.100 - 111 Q HN 7.680 - 111 Q C 175.300 - 111 Q CA 57.300 - 111 Q HA 3.720 - 111 Q CB 25.100 - 111 Q CG 34.800 - 112 K N 115.900 - 112 K HN 6.900 - 112 K C 174.600 - 112 K CA 53.800 - 112 K HA 4.910 - 112 K CB 35.800 - 112 K CG 24.400 - 113 c N 124.200 - 113 c HN 9.850 - 113 c C 173.000 - 113 c CA 53.600 - 113 c HA 5.250 - 113 c CB 37.700 - 114 E N 129.700 - 114 E HN 9.390 - 114 E C 174.900 - 114 E CA 55.300 - 114 E HA 5.000 - 114 E CB 30.000 - 115 I N 123.100 - 115 I HN 9.100 - 115 I C 178.600 - 115 I CA 61.700 - 115 I HA 4.960 - 116 F N 118.700 - 116 F HN 7.950 - 116 F HA 3.920 - 117 N CA 51.600 - 117 N CB 37.700 - 118 V N 119.200 - 118 V HN 7.030 - 118 V C 171.700 - 118 V CA 59.700 - 118 V HA 4.170 - 118 V CB 33.900 - 119 K N 124.600 - 119 K HN 7.560 - 119 K CA 53.200 - 119 K HA 4.380 - 119 K CB 32.700 - 119 K CG 24.800 - 120 P C 173.600 - 120 P CA 62.400 - 120 P CB 34.500 - 120 P CG 25.800 - 121 T N 115.000 - 121 T HN 8.270 - 121 T C 174.700 - 121 T CA 59.600 - 121 T HA 4.510 - 121 T CB 70.300 - 122 c N 116.500 - 122 c HN 8.050 - 122 c C 174.300 - 122 c CA 55.100 - 122 c HA 4.290 - 122 c CB 45.500 - 123 L N 122.400 - 123 L HN 8.320 - 123 L C 175.600 - 123 L CA 55.800 - 123 L HA 4.220 - 123 L CB 40.100 - 124 I N 124.400 - 124 I HN 9.440 - 124 I C 176.100 - 124 I CA 60.000 - 124 I HA 4.070 - 124 I CB 38.800 - 125 N N 126.300 - 125 N HN 8.780 - 125 N C 173.300 - 125 N CA 55.100 - 125 N HA 3.750 - 125 N CB 42.400 - 126 N N 126.800 - 126 N HN 8.100 - 126 N C 176.300 - 126 N CA 52.800 - 126 N HA 4.620 - 126 N CB 45.700 - 127 S N 116.000 - 127 S HN 8.320 - 127 S C 175.100 - 127 S CA 59.200 - 127 S HA 4.420 - 127 S CB 63.700 - 128 S N 116.300 - 128 S HN 8.570 - 128 S C 174.200 - 128 S CA 59.200 - 128 S HA 4.450 - 128 S CB 63.700 - 129 Y N 121.100 - 129 Y HN 8.510 - 129 Y C 175.400 - 129 Y CA 58.100 - 129 Y HA 4.360 - 129 Y CB 38.700 - 130 I N 123.200 - 130 I HN 7.850 - 130 I C 175.400 - 130 I CA 60.600 - 130 I HA 4.510 - 130 I CB 38.800 - 131 A N 127.400 - 131 A HN 8.230 - 131 A C 178.000 - 131 A CA 52.400 - 131 A HA 4.000 - 131 A CB 19.100 - 132 T N 117.500 - 132 T HN 9.330 - 132 T C 177.000 - 132 T CA 62.000 - 132 T HA 5.000 - 132 T CB 69.600 - 133 T N 115.500 - 133 T HN 8.020 - 133 T C 175.000 - 133 T CA 61.100 - 133 T HA 4.280 - 133 T CB 69.600 - 134 A N 132.100 - 134 A HN 8.180 - 134 A C 176.800 - 134 A CA 52.200 - 134 A HA 4.470 - 134 A CB 17.800 - 135 L N 120.400 - 135 L HN 8.070 - 135 L C 174.900 - 135 L CA 53.400 - 135 L HA 4.210 - 135 L CB 42.200 - 135 L CG 27.400 - 136 S N 115.100 - 136 S HN 8.050 - 136 S C 174.100 - 136 S CA 58.300 - 136 S HA 4.310 - 136 S CB 63.800 - 137 H CA 56.300 - 137 H HA 4.510 - 137 H CB 29.400 - 138 P C 176.200 - 138 P CA 61.300 - 138 P HA 4.420 - 138 P CB 32.200 - 138 P CG 27.900 - 139 I N 121.600 - 139 I HN 8.360 - 139 I C 175.200 - 139 I CA 61.300 - 139 I HA 4.210 - 139 I CB 38.700 - 140 E N 129.000 - 140 E HN 7.990 - 140 E C 180.500 - 140 E CA 57.400 - 140 E HA 4.140 - 140 E CB 30.700 - 140 E CG 35.300 - -S2 -1 0.0698916267316 M -2 0.124955824441 R -3 0.223437213675 G -4 0.366223273928 S -5 0.468561745171 H -6 0.50022167748 H -7 0.46675132091 H -8 0.387796762574 H -9 0.369599642028 H -10 0.389139820737 H -11 0.421406162323 G -12 0.450764597578 S -13 0.51918983702 N -14 0.638772528293 A -15 0.7525817826 K -16 0.793677368193 F -17 0.80285859447 G -18 0.798466031648 L -19 0.774350003302 W -20 0.789507175396 V -21 0.81716237571 D -22 0.869170941877 G -23 0.887318932281 N -24 0.892815430579 C -25 0.884523344861 E -26 0.874038630737 D -28 0.818606128907 P -29 0.811794274931 H -30 0.833435804943 V -31 0.820228720651 N -32 0.817108632533 E -33 0.791528623706 F -34 0.806109560784 P -35 0.815512103174 A -36 0.856894644815 I -37 0.865894078868 D -38 0.848695624494 L -39 0.827612499244 F -40 0.838760477796 E -41 0.858061150803 C -42 0.876012586272 N -43 0.871421812941 K -44 0.88129149512 L -45 0.88734113868 V -46 0.894346927414 F -47 0.878100352015 E -48 0.824295573681 L -49 0.703114128651 S -50 0.691095785831 A -51 0.715060124668 S -52 0.821489127317 D -53 0.760794024925 Q -54 0.600672752017 P -55 0.559829183736 K -56 0.573536517626 Q -57 0.712763014166 Y -58 0.730724557807 E -59 0.709049368442 Q -60 0.445200691675 H -61 0.42872508799 L -62 0.441157919306 T -63 0.699617288815 D -64 0.75435826285 Y -65 0.769020314078 E -66 0.753833069069 K -67 0.751992029899 I -68 0.734249534692 K -69 0.644912206069 E -70 0.494249131003 G -71 0.473035697782 F -72 0.494804858935 K -73 0.593217203337 N -74 0.503521407217 K -75 0.438861515503 N -76 0.385736616275 A -77 0.351198712461 S -78 0.303497415285 M -79 0.268928568656 I -80 0.259302526257 K -81 0.284474482111 S -82 0.355761543597 A -83 0.455363578719 F -84 0.513230612381 L -85 0.344192323871 P -86 0.21893872889 T -87 0.142526856635 G -88 0.205355722326 A -89 0.314475489766 F -90 0.489230689858 K -91 0.58297065094 A -92 0.624971892561 D -93 0.503265975336 R -94 0.420516538541 Y -95 0.356830245165 K -96 0.315007469541 S -97 0.304626002953 H -98 0.296982647305 G -99 0.357188325369 K -100 0.4262074227 G -101 0.544788644647 Y -102 0.691555044242 N -103 0.818959397508 W -104 0.90354167221 G -105 0.915185179684 N -106 0.90464506064 Y -107 0.865479860014 N -108 0.818391501821 T -109 0.80256963188 E -110 0.822814786697 T -111 0.87402342383 Q -112 0.907703624213 K -113 0.918870208108 C -114 0.908150036763 E -115 0.900383247677 I -116 0.895895769388 F -117 0.89275808094 N -118 0.883299992764 V -119 0.856814916189 K -120 0.847180132804 P -121 0.82949007323 T -122 0.828033681879 C -123 0.817773924709 L -124 0.827136372311 I -125 0.826125612203 N -126 0.739109229109 N -127 0.575426956694 S -128 0.521176772317 S -129 0.527514609959 Y -130 0.649717141415 I -131 0.701314535543 A -132 0.748623166199 T -133 0.738794614321 T -134 0.729194245413 A -135 0.722156722132 L -136 0.703311245333 S -137 0.685783784753 H -138 0.642210830912 P -139 0.613707529797 I -140 0.596986646616 E - -pH -4.50 diff --git a/train_model/shifts/6531.tab b/train_model/shifts/6531.tab deleted file mode 100644 index 3a07d2d..0000000 --- a/train_model/shifts/6531.tab +++ /dev/null @@ -1,692 +0,0 @@ - -DATA SEQUENCE MAAEPLTELE ESIETVVTTF FTFARQEGRK DSLSVNEFKE LVTQQLPHLL -DATA SEQUENCE KDVGSLDEKM KSLDVNQDSE LKFNEYWRLI GELAKEIRKK KDLKIRKK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 A HN 8.184 - 2 A HA 4.244 - 2 A C 173.287 - 2 A CA 51.786 - 2 A CB 19.015 - 2 A N 123.567 - 3 A HN 8.570 - 3 A HA 4.287 - 3 A C 177.055 - 3 A CA 52.313 - 3 A CB 18.615 - 3 A N 123.693 - 4 E HN 8.405 - 4 E HA 4.496 - 4 E C 173.976 - 4 E CA 54.207 - 4 E CB 29.443 - 4 E CG 35.614 - 4 E N 122.319 - 5 P HA 4.301 - 5 P CA 62.576 - 5 P CB 31.502 - 5 P CG 26.997 - 6 L HN 7.901 - 6 L HA 4.192 - 6 L C 178.455 - 6 L CA 54.185 - 6 L CB 43.499 - 6 L CG 25.863 - 6 L N 120.214 - 7 T HN 9.139 - 7 T HA 4.450 - 7 T C 174.385 - 7 T CA 61.475 - 7 T CB 70.746 - 7 T N 112.506 - 8 E HN 9.600 - 8 E HA 4.250 - 8 E C 180.646 - 8 E CA 60.337 - 8 E CB 28.833 - 8 E CG 36.214 - 8 E N 120.010 - 9 L HN 8.725 - 9 L HA 4.206 - 9 L C 178.455 - 9 L CA 58.459 - 9 L CB 42.076 - 9 L CG 25.632 - 9 L N 121.208 - 10 E HN 7.968 - 10 E HA 3.717 - 10 E C 178.768 - 10 E CA 60.070 - 10 E CB 30.861 - 10 E CG 38.331 - 10 E N 119.067 - 11 E HN 9.333 - 11 E HA 4.059 - 11 E C 177.560 - 11 E CA 58.833 - 11 E CB 28.821 - 11 E CG 35.156 - 11 E N 118.627 - 12 S HN 7.983 - 12 S HA 4.485 - 12 S C 175.794 - 12 S CA 62.677 - 12 S CB 72.161 - 12 S N 117.570 - 13 I HN 8.150 - 13 I HA 3.473 - 13 I C 177.829 - 13 I CA 66.366 - 13 I CB 37.817 - 13 I N 122.470 - 14 E HN 8.253 - 14 E HA 3.914 - 14 E C 179.194 - 14 E CA 61.204 - 14 E CB 27.921 - 14 E CG 35.459 - 14 E N 118.677 - 15 T HN 8.956 - 15 T HA 4.157 - 15 T C 177.986 - 15 T CA 66.700 - 15 T CB 68.197 - 15 T N 119.257 - 16 V HN 8.422 - 16 V HA 4.216 - 16 V C 178.599 - 16 V CA 66.890 - 16 V CB 30.693 - 16 V N 125.066 - 17 V HN 8.078 - 17 V HA 4.125 - 17 V C 177.359 - 17 V CA 67.392 - 17 V CB 31.785 - 17 V N 119.747 - 18 T HN 9.560 - 18 T HA 4.108 - 18 T C 177.046 - 18 T CA 67.201 - 18 T CB 68.822 - 18 T N 115.150 - 19 T HN 8.549 - 19 T HA 4.140 - 19 T C 175.168 - 19 T CA 67.765 - 19 T CB 68.395 - 19 T N 117.366 - 20 F HN 6.973 - 20 F HA 3.424 - 20 F C 175.481 - 20 F CA 62.390 - 20 F CB 38.307 - 20 F N 118.775 - 21 F HN 7.208 - 21 F HA 3.761 - 21 F C 177.986 - 21 F CA 62.742 - 21 F CB 38.773 - 21 F N 115.996 - 22 T HN 8.684 - 22 T HA 3.717 - 22 T C 175.637 - 22 T CA 66.606 - 22 T CB 68.240 - 22 T N 118.582 - 23 F HN 7.231 - 23 F HA 4.079 - 23 F C 176.420 - 23 F CA 61.329 - 23 F CB 39.791 - 23 F N 117.251 - 24 A HN 8.212 - 24 A HA 3.864 - 24 A C 179.395 - 24 A CA 53.824 - 24 A CB 17.957 - 24 A N 118.985 - 25 R HN 7.230 - 25 R HA 4.280 - 25 R C 175.481 - 25 R CA 56.845 - 25 R CB 30.120 - 25 R CG 25.783 - 25 R N 114.624 - 26 Q HN 7.254 - 26 Q HA 3.936 - 26 Q C 176.420 - 26 Q CA 59.508 - 26 Q CB 29.128 - 26 Q CG 33.342 - 26 Q N 122.018 - 27 E HN 9.722 - 27 E HA 4.743 - 27 E C 176.107 - 27 E CA 53.899 - 27 E CB 32.720 - 27 E CG 34.098 - 27 E N 116.419 - 28 G HN 9.218 - 28 G HA2 3.636 - 28 G HA3 3.880 - 28 G C 174.385 - 28 G CA 45.673 - 28 G N 114.605 - 29 R HN 8.444 - 29 R HA 4.216 - 29 R C 179.864 - 29 R CA 57.146 - 29 R CB 30.583 - 29 R CG 27.597 - 29 R N 125.137 - 30 K HN 9.456 - 30 K HA 4.450 - 30 K C 174.228 - 30 K CA 57.576 - 30 K CB 31.244 - 30 K CG 25.481 - 30 K N 125.859 - 31 D HN 8.248 - 31 D HA 4.791 - 31 D C 174.542 - 31 D CA 51.283 - 31 D CB 40.008 - 31 D CG 180.792 - 31 D N 114.191 - 32 S HN 7.219 - 32 S HA 5.226 - 32 S C 172.819 - 32 S CA 56.762 - 32 S CB 66.643 - 32 S N 110.043 - 33 L HN 9.492 - 33 L HA 5.370 - 33 L C 175.951 - 33 L CA 52.762 - 33 L CB 43.238 - 33 L CG 26.388 - 33 L N 126.599 - 34 S HN 10.229 - 34 S HA 4.596 - 34 S C 175.011 - 34 S CA 56.495 - 34 S CB 65.609 - 34 S N 122.018 - 35 V HN 9.067 - 35 V HA 4.352 - 35 V C 177.203 - 35 V CA 66.504 - 35 V CB 31.202 - 35 V N 120.369 - 36 N HN 7.967 - 36 N HA 4.498 - 36 N C 178.476 - 36 N CA 56.359 - 36 N CB 38.111 - 36 N CG 176.047 - 36 N N 118.119 - 37 E HN 7.751 - 37 E HA 4.059 - 37 E C 178.612 - 37 E CA 58.900 - 37 E CB 30.662 - 37 E CG 36.063 - 37 E N 120.940 - 38 F HN 9.072 - 38 F HA 4.108 - 38 F C 176.107 - 38 F CA 60.898 - 38 F CB 39.323 - 38 F N 119.741 - 39 K HN 8.384 - 39 K HA 3.446 - 39 K C 179.395 - 39 K CA 61.023 - 39 K CB 31.654 - 39 K CG 23.969 - 39 K N 118.183 - 40 E HN 7.818 - 40 E HA 3.913 - 40 E C 176.417 - 40 E CA 59.185 - 40 E CB 28.293 - 40 E CG 35.048 - 40 E N 120.828 - 41 L HN 8.005 - 41 L HA 4.114 - 41 L C 179.238 - 41 L CA 59.052 - 41 L CB 41.162 - 41 L CG 26.868 - 41 L N 122.494 - 42 V HN 8.109 - 42 V HA 3.034 - 42 V C 177.986 - 42 V CA 66.881 - 42 V CB 31.190 - 42 V N 118.403 - 43 T HN 7.907 - 43 T HA 3.669 - 43 T C 176.179 - 43 T CA 65.859 - 43 T CB 69.250 - 43 T N 111.592 - 44 Q HN 8.314 - 44 Q HA 4.254 - 44 Q C 178.520 - 44 Q CA 57.796 - 44 Q CB 29.483 - 44 Q CG 33.939 - 44 Q N 115.592 - 45 Q HN 8.349 - 45 Q HA 4.689 - 45 Q C 176.733 - 45 Q CA 55.930 - 45 Q CB 30.466 - 45 Q CG 33.947 - 45 Q N 113.657 - 46 L HN 8.087 - 46 L HA 5.280 - 46 L CA 53.928 - 46 L CB 44.163 - 46 L CG 37.778 - 46 L N 123.521 - 47 P HA 4.106 - 47 P C 178.768 - 47 P CA 65.298 - 47 P CB 30.353 - 47 P CG 26.539 - 48 H HN 9.521 - 48 H HA 4.547 - 48 H C 177.986 - 48 H CA 57.702 - 48 H CB 27.555 - 48 H N 117.866 - 49 L HN 8.417 - 49 L HA 4.157 - 49 L C 177.986 - 49 L CA 56.941 - 49 L CB 41.623 - 49 L CG 24.574 - 49 L N 119.073 - 50 L HN 7.531 - 50 L HA 4.626 - 50 L C 176.107 - 50 L CA 53.441 - 50 L CB 39.892 - 50 L CG 26.907 - 50 L N 117.214 - 51 K HN 6.942 - 51 K HA 3.961 - 51 K C 177.046 - 51 K CA 58.651 - 51 K CB 32.212 - 51 K CG 23.364 - 51 K N 120.837 - 52 D HN 8.382 - 52 D HA 4.701 - 52 D C 176.264 - 52 D CA 53.923 - 52 D CB 40.155 - 52 D CG 180.480 - 52 D N 117.825 - 53 V HN 7.296 - 53 V HA 3.864 - 53 V C 175.637 - 53 V CA 62.727 - 53 V CB 31.976 - 53 V N 119.179 - 54 G HN 8.518 - 54 G HA2 3.880 - 54 G HA3 3.570 - 54 G C 173.915 - 54 G CA 44.869 - 54 G N 112.508 - 55 S HN 8.238 - 55 S HA 4.547 - 55 S C 177.673 - 55 S CA 57.230 - 55 S CB 62.862 - 55 S N 115.525 - 56 L HN 9.318 - 56 L HA 4.157 - 56 L C 178.768 - 56 L CA 57.405 - 56 L CB 41.600 - 56 L CG 26.253 - 56 L N 131.390 - 57 D HN 8.146 - 57 D HA 4.254 - 57 D C 178.768 - 57 D CA 57.607 - 57 D CB 40.822 - 57 D N 120.023 - 58 E HN 7.776 - 58 E HA 3.936 - 58 E C 179.082 - 58 E CA 58.331 - 58 E CB 28.919 - 58 E CG 35.156 - 58 E N 119.678 - 59 K HN 7.915 - 59 K HA 4.206 - 59 K C 178.299 - 59 K CA 57.247 - 59 K CB 31.349 - 59 K CG 23.969 - 59 K N 121.470 - 60 M HN 8.297 - 60 M HA 3.278 - 60 M C 176.890 - 60 M CA 59.026 - 60 M CB 30.867 - 60 M CG 31.830 - 60 M N 119.747 - 61 K HN 7.322 - 61 K HA 4.010 - 61 K C 179.082 - 61 K CA 59.550 - 61 K CB 32.056 - 61 K CG 24.876 - 61 K N 116.667 - 62 S HN 7.780 - 62 S HA 4.131 - 62 S C 175.951 - 62 S CA 60.395 - 62 S CB 63.059 - 62 S N 113.301 - 63 L HN 7.468 - 63 L HA 4.225 - 63 L C 177.046 - 63 L CA 54.986 - 63 L CB 44.116 - 63 L CG 28.376 - 63 L N 120.375 - 64 D HN 7.621 - 64 D HA 4.645 - 64 D C 177.516 - 64 D CA 52.279 - 64 D CB 38.512 - 64 D CG 179.043 - 64 D N 120.581 - 65 V HN 7.963 - 65 V HA 3.864 - 65 V C 177.210 - 65 V CA 64.870 - 65 V CB 31.408 - 65 V N 123.416 - 66 N HN 7.863 - 66 N HA 4.840 - 66 N C 174.228 - 66 N CA 51.602 - 66 N CB 37.069 - 66 N CG 177.815 - 66 N N 115.284 - 67 Q HN 7.816 - 67 Q HA 3.913 - 67 Q C 175.168 - 67 Q CA 57.110 - 67 Q CB 26.242 - 67 Q CG 34.237 - 67 Q N 115.165 - 68 D HN 8.304 - 68 D HA 4.791 - 68 D C 177.131 - 68 D CA 52.836 - 68 D CB 40.346 - 68 D N 118.635 - 69 S HN 10.305 - 69 S HA 3.669 - 69 S C 171.724 - 69 S CA 60.403 - 69 S CB 61.771 - 69 S N 115.396 - 70 E HN 7.632 - 70 E HA 4.938 - 70 E C 175.951 - 70 E CA 53.566 - 70 E CB 33.600 - 70 E CG 34.673 - 70 E N 116.174 - 71 L HN 9.975 - 71 L HA 5.845 - 71 L C 178.004 - 71 L CA 52.775 - 71 L CB 42.295 - 71 L CG 26.264 - 71 L N 123.130 - 72 K HN 8.466 - 72 K HA 4.564 - 72 K C 177.516 - 72 K CA 56.237 - 72 K CB 33.510 - 72 K CG 24.287 - 72 K N 123.450 - 73 F HN 9.698 - 73 F HA 4.867 - 73 F C 176.420 - 73 F CA 63.694 - 73 F CB 38.123 - 73 F N 123.790 - 74 N HN 8.993 - 74 N HA 4.390 - 74 N C 177.673 - 74 N CA 56.799 - 74 N CB 36.708 - 74 N CG 176.562 - 74 N N 114.874 - 75 E HN 7.266 - 75 E HA 4.352 - 75 E C 179.353 - 75 E CA 57.715 - 75 E CB 28.858 - 75 E CG 36.517 - 75 E N 122.016 - 76 Y HN 7.838 - 76 Y HA 4.112 - 76 Y C 176.420 - 76 Y CA 60.557 - 76 Y CB 38.912 - 76 Y N 121.654 - 77 W HN 9.271 - 77 W HA 3.815 - 77 W C 178.455 - 77 W CA 59.448 - 77 W CB 28.435 - 77 W N 120.841 - 78 R HN 7.260 - 78 R HA 3.961 - 78 R C 179.082 - 78 R CA 59.392 - 78 R CB 28.966 - 78 R CG 27.144 - 78 R N 118.902 - 79 L HN 6.954 - 79 L HA 3.940 - 79 L C 177.359 - 79 L CA 57.887 - 79 L CB 39.643 - 79 L CG 26.237 - 79 L N 120.918 - 80 I HN 7.487 - 80 I HA 3.522 - 80 I C 178.083 - 80 I CA 61.914 - 80 I CB 32.655 - 80 I N 117.279 - 81 G HN 7.867 - 81 G HA2 3.685 - 81 G HA3 3.853 - 81 G C 176.264 - 81 G CA 47.024 - 81 G N 105.247 - 82 E HN 7.725 - 82 E HA 3.815 - 82 E C 179.746 - 82 E CA 59.199 - 82 E CB 28.854 - 82 E CG 35.459 - 82 E N 123.553 - 83 L HN 8.084 - 83 L HA 3.973 - 83 L C 179.311 - 83 L CA 56.956 - 83 L CB 40.716 - 83 L CG 29.165 - 83 L N 120.374 - 84 A HN 8.513 - 84 A HA 3.571 - 84 A C 178.925 - 84 A CA 54.809 - 84 A CB 17.328 - 84 A N 121.854 - 85 K HN 7.478 - 85 K HA 3.544 - 85 K C 178.455 - 85 K CA 59.703 - 85 K CB 31.968 - 85 K CG 24.876 - 85 K N 117.127 - 86 E HN 7.434 - 86 E HA 3.961 - 86 E C 176.397 - 86 E CA 58.761 - 86 E CB 28.498 - 86 E CG 35.670 - 86 E N 119.471 - 87 I HN 7.830 - 87 I HA 4.078 - 87 I C 175.126 - 87 I CA 61.431 - 87 I CB 38.197 - 87 I N 121.112 - 88 R CG 26.077 - 89 K HN 7.621 - 89 K HA 4.010 - 89 K CA 59.002 - 89 K CB 31.936 - 89 K CG 24.666 - 89 K N 118.353 - 91 K HA 3.985 - 91 K C 171.883 - 91 K CA 55.381 - 91 K CB 32.337 - 91 K CG 24.423 - 92 D HN 7.681 - 92 D HA 4.352 - 92 D CA 54.507 - 92 D CB 39.389 - 92 D N 120.097 - 93 L HN 7.847 - 93 L HA 4.228 - 93 L C 176.126 - 93 L CA 54.596 - 93 L CB 41.435 - 93 L CG 25.500 - 93 L N 122.043 - 94 K HN 7.746 - 94 K HA 4.059 - 94 K C 181.016 - 94 K CA 57.593 - 94 K CB 33.147 - 94 K CG 24.328 - 94 K N 126.926 - -S2 -2 0.321173123747 A -3 0.362143806004 A -4 0.455961535613 E -5 0.572355343992 P -6 0.697533094489 L -7 0.77466658235 T -8 0.861510074889 E -9 0.878881426493 L -10 0.894453103883 E -11 0.89002721911 E -12 0.899986355129 S -13 0.91102474534 I -14 0.922428953158 E -15 0.918400343299 T -16 0.907597493953 V -17 0.899377791252 V -18 0.904998022384 T -19 0.91589983101 T -20 0.927606663287 F -21 0.928650527682 F -22 0.917037665697 T -23 0.884742627572 F -24 0.8517446747 A -25 0.830466140726 R -26 0.826520177399 Q -27 0.825472341156 E -28 0.816951537528 G -29 0.81073312763 R -30 0.823513807726 K -31 0.85304947225 D -32 0.885757765072 S -33 0.894791954037 L -34 0.889591193858 S -35 0.883296576758 V -36 0.881564568446 N -37 0.888711921365 E -38 0.891826655873 F -39 0.897847006908 K -40 0.895930776713 E -41 0.901530137708 L -42 0.903448961045 V -43 0.892974531495 T -44 0.863453000124 Q -45 0.834781270167 Q -46 0.830900648521 L -47 0.832799241733 P -48 0.844618065722 H -49 0.83665443954 L -50 0.834058591478 L -51 0.802914213393 K -52 0.746206402808 D -53 0.711396904528 V -54 0.716412591694 G -55 0.78292861248 S -56 0.848227244856 L -57 0.885143447045 D -58 0.882393851814 E -59 0.877492834975 K -60 0.883747398003 M -61 0.87536488228 K -62 0.838851309333 S -63 0.795063580504 L -64 0.782413830648 D -65 0.797171323455 V -66 0.808326565709 N -67 0.822127811923 Q -68 0.8356461626 D -69 0.876861367675 S -70 0.889812440861 E -71 0.899262663459 L -72 0.886722817191 K -73 0.892012823154 F -74 0.885045849687 N -75 0.883310987841 E -76 0.877645923095 Y -77 0.881255317577 W -78 0.879026427796 R -79 0.866553453035 L -80 0.86723050872 I -81 0.873439052477 G -82 0.88895639432 E -83 0.889213761484 L -84 0.889377564287 A -85 0.87222545472 K -86 0.827938300681 E -87 0.801461418138 I -89 0.857095562642 K -91 0.882596368058 K -92 0.862550851891 D -93 0.836654453935 L -94 0.828595063798 K - -pH -5.60 diff --git a/train_model/shifts/6542.tab b/train_model/shifts/6542.tab deleted file mode 100644 index e7b390d..0000000 --- a/train_model/shifts/6542.tab +++ /dev/null @@ -1,1645 +0,0 @@ -REMARK 2 V CA 61.507 32.993 14.469 -REMARK 2 V CB 33.317 32.993 14.469 -REMARK 3 D HN 8.150 37.997 14.469 -REMARK 3 D CA 53.867 37.997 14.469 -REMARK 3 D CB 41.497 37.997 14.469 -REMARK 3 D N 123.000 37.997 14.469 -REMARK 4 Q HN 8.640 44.930 14.469 -REMARK 4 Q CA 58.407 44.930 14.469 -REMARK 4 Q CB 28.267 44.930 14.469 -REMARK 4 Q N 121.200 44.930 14.469 -REMARK 5 A HN 8.360 38.413 14.469 -REMARK 5 A CA 55.227 38.413 14.469 -REMARK 5 A CB 17.297 38.413 14.469 -REMARK 5 A N 120.600 38.413 14.469 -REMARK 7 L HN 8.090 29.487 14.469 -REMARK 7 L CA 58.537 29.487 14.469 -REMARK 7 L CB 40.457 29.487 14.469 -REMARK 7 L N 123.600 29.487 14.469 -REMARK 8 D HN 8.980 30.950 14.469 -REMARK 8 D CA 57.607 30.950 14.469 -REMARK 8 D CB 39.527 30.950 14.469 -REMARK 8 D N 120.000 30.950 14.469 -REMARK 9 K HN 7.710 25.223 14.469 -REMARK 9 K CA 59.527 25.223 14.469 -REMARK 9 K CB 32.647 25.223 14.469 -REMARK 9 K N 122.000 25.223 14.469 -REMARK 10 L HN 8.710 23.667 14.469 -REMARK 10 L CA 58.177 23.667 14.469 -REMARK 10 L CB 41.827 23.667 14.469 -REMARK 10 L N 123.700 23.667 14.469 -REMARK 11 E HN 9.010 28.127 14.469 -REMARK 11 E CA 59.357 28.127 14.469 -REMARK 11 E CB 28.317 28.127 14.469 -REMARK 11 E N 119.600 28.127 14.469 -REMARK 12 A HN 7.980 26.863 14.469 -REMARK 12 A CA 54.847 26.863 14.469 -REMARK 12 A CB 17.477 26.863 14.469 -REMARK 12 A N 122.000 26.863 14.469 -REMARK 15 K HN 7.620 23.757 14.469 -REMARK 15 K CA 59.507 23.757 14.469 -REMARK 15 K CB 32.047 23.757 14.469 -REMARK 15 K N 118.900 23.757 14.469 -REMARK 21 S HN 8.110 28.913 14.469 -REMARK 21 S CA 58.107 28.913 14.469 -REMARK 21 S CB 64.667 28.913 14.469 -REMARK 21 S N 120.900 28.913 14.469 -REMARK 22 D HN 8.640 30.627 14.469 -REMARK 22 D CA 54.207 30.627 14.469 -REMARK 22 D CB 39.297 30.627 14.469 -REMARK 22 D N 118.600 30.627 14.469 -REMARK 34 D HN 8.330 25.860 14.469 -REMARK 34 D CA 57.127 25.860 14.469 -REMARK 34 D CB 40.067 25.860 14.469 -REMARK 34 D N 115.600 25.860 14.469 -REMARK 37 D HN 8.850 24.337 14.469 -REMARK 37 D CA 57.227 24.337 14.469 -REMARK 37 D CB 39.197 24.337 14.469 -REMARK 37 D N 117.900 24.337 14.469 -REMARK 43 K HN 7.880 24.037 14.469 -REMARK 43 K CA 54.427 24.037 14.469 -REMARK 43 K CB 36.107 24.037 14.469 -REMARK 43 K N 116.800 24.037 14.469 -REMARK 45 G HN 9.780 27.753 14.469 -REMARK 45 G CA 46.837 27.753 14.469 -REMARK 45 G N 111.900 27.753 14.469 -REMARK 46 M HN 7.760 30.097 14.469 -REMARK 46 M CA 56.557 30.097 14.469 -REMARK 46 M CB 31.277 30.097 14.469 -REMARK 46 M N 117.700 30.097 14.469 -REMARK 47 G HN 7.910 25.777 14.469 -REMARK 47 G CA 45.037 25.777 14.469 -REMARK 47 G N 108.400 25.777 14.469 -REMARK 292 K HN 7.210 25.953 14.469 -REMARK 292 K CA 57.147 25.953 14.469 -REMARK 292 K CB 31.707 25.953 14.469 -REMARK 292 K N 115.200 25.953 14.469 -REMARK 293 D HN 7.830 29.940 14.469 -REMARK 293 D CA 52.677 29.940 14.469 -REMARK 293 D CB 40.427 29.940 14.469 -REMARK 293 D N 122.100 29.940 14.469 -REMARK 294 R HN 8.070 34.010 14.469 -REMARK 294 R CA 58.907 34.010 14.469 -REMARK 294 R CB 29.517 34.010 14.469 -REMARK 294 R N 122.000 34.010 14.469 -REMARK 295 K HN 8.300 31.653 14.469 -REMARK 295 K CA 59.127 31.653 14.469 -REMARK 295 K CB 31.467 31.653 14.469 -REMARK 295 K N 119.400 31.653 14.469 -REMARK 296 V HN 7.500 25.270 14.469 -REMARK 296 V CA 65.957 25.270 14.469 -REMARK 296 V CB 31.337 25.270 14.469 -REMARK 296 V N 120.000 25.270 14.469 -REMARK 356 A HN 7.310 23.320 14.469 -REMARK 356 A CA 52.477 23.320 14.469 -REMARK 356 A CB 18.517 23.320 14.469 -REMARK 356 A N 123.300 23.320 14.469 -REMARK 357 A HN 7.930 36.573 14.469 -REMARK 357 A CA 54.057 36.573 14.469 -REMARK 357 A CB 19.467 36.573 14.469 -REMARK 357 A N 129.500 36.573 14.469 - -DATA SEQUENCE MVDQATLDKL EAGFKKLQEA SDCKSLLKKH LTKDVFDSIK NKKTGMGATL -DATA SEQUENCE LDVIQSGVEN LDSGVGIYAP DAESYRTFGP LFDPIIDDYH GGFKLTDKHP -DATA SEQUENCE PKEWGDINTL VDLDPGGQFI ISTRVRCGRS LQGYPFNPCL TAEQYKEMEE -DATA SEQUENCE KVSSTLSSME DELKGTYYPL TGMSKATQQQ LIDDHFLFKE GDRFLQTANA -DATA SEQUENCE CRYWPTGRGI FHNDAKTFLV WVNEEDHLRI ISMQKGGDLK TVYKRLVTAV -DATA SEQUENCE DNIESKLPFS HDDRFGFLTF CPTNLGTTMR ASVHIQLPKL AKDRKVLEDI -DATA SEQUENCE ASKFNLQVRG TRGEHTESEG GVYDISNKRR LGLTEYQAVR EMQDGILEMI -DATA SEQUENCE KMEKAAA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 13 G HN 8.370 - 13 G CA 46.817 - 13 G N 109.900 - 14 F HN 8.600 - 14 F CA 61.827 - 14 F CB 38.667 - 14 F N 122.500 - 16 K HN 7.740 - 16 K CA 59.267 - 16 K CB 32.557 - 16 K N 119.600 - 17 L HN 7.750 - 17 L CA 57.587 - 17 L CB 42.397 - 17 L N 117.900 - 18 Q HN 7.810 - 18 Q CA 57.987 - 18 Q CB 28.117 - 18 Q N 117.000 - 19 E HN 7.680 - 19 E CA 56.617 - 19 E CB 29.587 - 19 E N 116.300 - 20 A HN 7.070 - 20 A CA 51.197 - 20 A CB 18.187 - 20 A N 124.200 - 23 C HN 7.640 - 23 C CA 57.147 - 23 C CB 27.627 - 23 C N 121.300 - 24 K HN 8.920 - 24 K CA 54.917 - 24 K CB 32.377 - 24 K N 130.300 - 25 S HN 7.800 - 25 S CA 57.317 - 25 S CB 66.117 - 25 S N 118.900 - 26 L HN 8.160 - 26 L CA 57.547 - 26 L CB 41.537 - 26 L N 120.600 - 27 L HN 7.870 - 27 L CA 58.427 - 27 L CB 41.097 - 27 L N 118.800 - 28 K HN 7.460 - 28 K CA 58.497 - 28 K CB 32.377 - 28 K N 117.900 - 29 K HN 7.450 - 29 K CA 58.957 - 29 K CB 33.797 - 29 K N 117.100 - 30 H HN 7.640 - 30 H CA 57.077 - 30 H CB 32.257 - 30 H N 111.900 - 31 L HN 8.240 - 31 L CA 53.007 - 31 L CB 39.047 - 31 L N 124.400 - 32 T HN 7.280 - 32 T CA 60.437 - 32 T CB 70.467 - 32 T N 114.700 - 33 K HN 9.230 - 33 K CA 59.887 - 33 K CB 32.057 - 33 K N 122.700 - 35 V HN 7.430 - 35 V CA 66.937 - 35 V CB 32.217 - 35 V N 122.000 - 36 F HN 9.010 - 36 F CA 61.387 - 36 F CB 39.127 - 36 F N 120.600 - 38 S HN 7.570 - 38 S CA 60.787 - 38 S CB 63.987 - 38 S N 114.100 - 39 I HN 7.360 - 39 I CA 61.707 - 39 I CB 39.667 - 39 I N 111.100 - 40 K HN 7.920 - 40 K CA 59.217 - 40 K CB 30.527 - 40 K N 120.100 - 41 N HN 8.170 - 41 N CA 53.037 - 41 N CB 39.297 - 41 N N 115.100 - 42 K HN 7.620 - 42 K CA 56.687 - 42 K CB 34.057 - 42 K N 120.500 - 44 T HN 9.040 - 44 T CA 60.557 - 44 T CB 70.837 - 44 T N 114.700 - 48 A HN 7.870 - 48 A CA 52.207 - 48 A CB 19.977 - 48 A N 124.600 - 49 T HN 9.510 - 49 T CA 60.037 - 49 T CB 72.487 - 49 T N 111.900 - 50 L HN 10.410 - 50 L CA 55.817 - 50 L CB 40.257 - 50 L N 120.000 - 51 L HN 7.970 - 51 L CA 57.367 - 51 L CB 41.827 - 51 L N 121.800 - 52 D HN 6.940 - 52 D CA 56.567 - 52 D CB 41.337 - 52 D N 115.200 - 53 V HN 6.920 - 53 V CA 62.977 - 53 V CB 33.047 - 53 V N 117.200 - 54 I HN 7.660 - 54 I CA 62.417 - 54 I CB 40.117 - 54 I N 109.800 - 55 Q HN 7.990 - 55 Q CA 59.787 - 55 Q CB 25.877 - 55 Q N 120.600 - 56 S HN 9.270 - 56 S CA 60.777 - 56 S CB 63.177 - 56 S N 114.300 - 57 G HN 7.360 - 57 G CA 45.757 - 57 G N 109.100 - 58 V HN 7.420 - 58 V CA 64.907 - 58 V CB 32.167 - 58 V N 119.100 - 59 E HN 7.680 - 59 E CA 57.327 - 59 E CB 29.907 - 59 E N 115.500 - 60 N HN 7.810 - 60 N CA 50.897 - 60 N CB 38.877 - 60 N N 115.700 - 61 L CA 57.287 - 61 L CB 41.337 - 62 D HN 9.210 - 62 D CA 53.287 - 62 D CB 38.057 - 62 D N 115.700 - 63 S HN 7.440 - 63 S CA 59.037 - 63 S CB 64.637 - 63 S N 115.800 - 64 G HN 8.260 - 64 G CA 45.667 - 64 G N 111.900 - 65 V HN 8.330 - 65 V CA 65.247 - 65 V CB 30.547 - 65 V N 124.200 - 66 G HN 8.190 - 66 G CA 43.997 - 66 G N 103.500 - 67 I HN 5.980 - 67 I CA 57.517 - 67 I CB 41.347 - 67 I N 104.600 - 68 Y HN 7.990 - 68 Y CA 56.617 - 68 Y CB 43.257 - 68 Y N 118.000 - 69 A HN 9.510 - 69 A CA 49.047 - 69 A CB 20.697 - 69 A N 121.700 - 70 P CA 62.987 - 70 P CB 33.167 - 71 D HN 7.340 - 71 D CA 52.037 - 71 D CB 40.247 - 71 D N 113.600 - 72 A HN 8.070 - 72 A CA 55.077 - 72 A CB 18.767 - 72 A N 120.000 - 73 E HN 7.900 - 73 E CA 58.077 - 73 E CB 29.807 - 73 E N 119.200 - 74 S HN 8.650 - 74 S CA 63.647 - 74 S CB 62.907 - 74 S N 117.400 - 75 Y HN 6.610 - 75 Y CA 62.747 - 75 Y CB 38.627 - 75 Y N 117.700 - 76 R HN 7.720 - 76 R CA 58.507 - 76 R CB 30.737 - 76 R N 114.800 - 77 T HN 8.660 - 77 T CA 63.527 - 77 T CB 67.147 - 77 T N 121.100 - 78 F HN 7.790 - 78 F CA 58.657 - 78 F CB 37.117 - 78 F N 113.400 - 79 G HN 7.730 - 79 G CA 48.607 - 79 G N 113.800 - 80 P CA 65.417 - 80 P CB 32.287 - 81 L HN 7.630 - 81 L CA 54.897 - 81 L CB 44.927 - 81 L N 112.500 - 82 F HN 7.910 - 82 F CA 63.517 - 82 F CB 39.417 - 82 F N 115.600 - 83 D HN 10.070 - 83 D CA 60.127 - 83 D CB 37.017 - 83 D N 118.400 - 84 P CA 65.277 - 84 P CB 30.217 - 85 I HN 6.600 - 85 I CA 66.567 - 85 I CB 37.237 - 85 I N 120.400 - 86 I HN 8.870 - 86 I CA 66.467 - 86 I N 122.900 - 87 D HN 7.970 - 87 D CA 57.277 - 87 D CB 42.117 - 87 D N 118.500 - 88 D HN 7.500 - 88 D CA 56.037 - 88 D CB 42.137 - 88 D N 117.200 - 89 Y HN 8.990 - 89 Y CA 62.537 - 89 Y CB 38.157 - 89 Y N 118.400 - 90 H HN 8.300 - 90 H CA 57.447 - 90 H CB 29.827 - 90 H N 112.800 - 91 G HN 7.530 - 91 G CA 46.277 - 91 G N 109.100 - 92 G HN 8.480 - 92 G CA 44.677 - 92 G N 111.000 - 93 F HN 9.990 - 93 F CA 60.037 - 93 F CB 39.027 - 93 F N 133.800 - 94 K HN 9.300 - 94 K CA 55.097 - 94 K CB 33.457 - 94 K N 126.700 - 95 L HN 8.570 - 95 L CA 58.037 - 95 L CB 41.517 - 95 L N 122.100 - 96 T HN 6.870 - 96 T CA 60.747 - 96 T CB 68.717 - 96 T N 101.800 - 97 D HN 7.000 - 97 D CA 54.527 - 97 D CB 40.667 - 97 D N 123.400 - 98 K HN 7.990 - 98 K CA 55.487 - 98 K CB 35.267 - 98 K N 116.000 - 99 H HN 9.120 - 99 H CA 54.797 - 99 H CB 31.717 - 99 H N 129.300 - 101 P CA 62.707 - 101 P CB 31.817 - 102 K HN 7.850 - 102 K CA 56.877 - 102 K CB 31.617 - 102 K N 126.000 - 103 E HN 8.630 - 103 E CA 55.607 - 103 E CB 31.027 - 103 E N 129.900 - 104 W HN 8.570 - 104 W CA 57.407 - 104 W CB 31.977 - 104 W N 126.500 - 105 G HN 8.510 - 105 G CA 43.027 - 105 G N 102.700 - 106 D HN 7.210 - 106 D CA 52.547 - 106 D CB 39.537 - 106 D N 115.200 - 107 I HN 8.660 - 107 I CA 64.117 - 107 I CB 38.107 - 107 I N 130.800 - 108 N HN 8.170 - 108 N CA 54.987 - 108 N CB 37.747 - 108 N N 114.700 - 109 T HN 7.690 - 109 T CA 62.017 - 109 T CB 70.597 - 109 T N 108.100 - 110 L HN 7.530 - 110 L CA 53.467 - 110 L CB 41.537 - 110 L N 124.000 - 111 V HN 7.690 - 111 V CA 59.097 - 111 V CB 35.677 - 111 V N 110.500 - 112 D HN 7.600 - 112 D CB 39.897 - 112 D N 117.200 - 113 L HN 8.350 - 113 L CA 55.757 - 113 L CB 43.167 - 113 L N 125.600 - 114 D HN 7.900 - 114 D CA 52.147 - 114 D CB 42.937 - 114 D N 110.000 - 115 P CA 64.857 - 115 P CB 31.417 - 117 G HN 7.840 - 117 G CA 46.217 - 117 G N 109.200 - 118 Q HN 8.630 - 118 Q CA 57.157 - 118 Q CB 29.747 - 118 Q N 119.500 - 119 F HN 10.070 - 119 F CA 59.597 - 119 F CB 41.537 - 119 F N 118.500 - 120 I HN 9.320 - 120 I CA 63.357 - 120 I CB 38.537 - 120 I N 120.800 - 121 I HN 9.200 - 121 I CA 63.397 - 121 I CB 39.517 - 121 I N 131.200 - 122 S HN 7.710 - 122 S CA 58.427 - 122 S CB 64.667 - 122 S N 114.700 - 123 T HN 8.420 - 123 T CA 63.347 - 123 T CB 71.547 - 123 T N 117.900 - 124 R HN 9.040 - 124 R CA 54.687 - 124 R CB 34.487 - 124 R N 124.500 - 125 V HN 9.230 - 125 V CA 62.207 - 125 V CB 34.857 - 125 V N 121.600 - 126 R HN 8.420 - 126 R CA 52.797 - 126 R CB 34.877 - 126 R N 125.700 - 127 C HN 9.310 - 127 C CA 56.967 - 127 C CB 31.487 - 127 C N 119.400 - 128 G HN 9.050 - 128 G CA 43.417 - 128 G N 108.900 - 129 R HN 8.670 - 129 R CA 53.117 - 129 R CB 37.767 - 129 R N 118.200 - 130 S HN 9.150 - 130 S CA 56.057 - 130 S CB 63.967 - 130 S N 116.200 - 131 L HN 13.220 - 131 L CA 54.707 - 131 L CB 41.417 - 131 L N 131.900 - 132 Q HN 8.540 - 132 Q CA 57.327 - 132 Q CB 28.857 - 132 Q N 124.600 - 133 G HN 8.870 - 133 G CA 43.977 - 133 G N 111.000 - 134 Y HN 7.360 - 134 Y CA 55.677 - 134 Y CB 41.397 - 134 Y N 117.300 - 135 P CA 62.327 - 135 P CB 32.067 - 136 F HN 8.320 - 136 F CA 52.927 - 136 F CB 36.637 - 136 F N 116.400 - 137 N HN 8.600 - 137 N CA 58.387 - 137 N CB 38.077 - 137 N N 115.900 - 138 P CA 65.597 - 138 P CB 32.767 - 139 C HN 7.920 - 139 C CA 58.147 - 139 C CB 31.757 - 139 C N 109.200 - 140 L HN 6.970 - 140 L CA 55.977 - 140 L CB 43.207 - 140 L N 124.000 - 141 T HN 8.510 - 141 T CA 59.587 - 141 T CB 71.187 - 141 T N 112.600 - 142 A HN 8.020 - 142 A CA 56.027 - 142 A CB 17.017 - 142 A N 123.800 - 143 E HN 8.430 - 143 E CA 59.957 - 143 E CB 28.697 - 143 E N 116.100 - 144 Q HN 7.750 - 144 Q CA 59.067 - 144 Q CB 30.797 - 144 Q N 120.700 - 145 Y HN 8.500 - 145 Y CA 63.887 - 145 Y CB 37.987 - 145 Y N 119.000 - 146 K HN 7.630 - 146 K CA 59.317 - 146 K CB 32.677 - 146 K N 117.400 - 147 E HN 8.150 - 147 E CA 59.347 - 147 E CB 30.407 - 147 E N 121.500 - 148 M HN 8.740 - 148 M CA 59.357 - 148 M CB 34.237 - 148 M N 119.300 - 149 E HN 8.080 - 149 E CA 59.977 - 149 E CB 28.987 - 149 E N 119.200 - 150 E HN 7.870 - 150 E CA 59.767 - 150 E CB 28.907 - 150 E N 121.500 - 151 K HN 7.660 - 151 K CA 59.327 - 151 K CB 32.677 - 151 K N 119.600 - 152 V HN 8.980 - 152 V CA 66.757 - 152 V CB 31.647 - 152 V N 121.100 - 153 S HN 8.890 - 153 S CA 62.377 - 153 S CB 61.517 - 153 S N 116.700 - 154 S HN 7.600 - 154 S CA 61.357 - 154 S CB 62.977 - 154 S N 118.300 - 155 T HN 7.430 - 155 T CA 67.187 - 155 T CB 68.277 - 155 T N 119.900 - 156 L HN 8.510 - 156 L CA 57.147 - 156 L CB 39.537 - 156 L N 121.600 - 157 S HN 8.240 - 157 S CA 61.367 - 157 S CB 62.667 - 157 S N 114.300 - 158 S HN 7.200 - 158 S CA 58.417 - 158 S CB 64.467 - 158 S N 114.600 - 159 M HN 7.130 - 159 M CA 57.127 - 159 M CB 32.917 - 159 M N 121.400 - 160 E HN 8.480 - 160 E CA 54.907 - 160 E CB 33.687 - 160 E N 120.300 - 161 D HN 8.970 - 161 D CA 55.637 - 161 D CB 39.687 - 161 D N 120.600 - 162 E HN 8.600 - 162 E CA 58.697 - 162 E CB 29.177 - 162 E N 124.000 - 163 L HN 7.480 - 163 L CA 54.267 - 163 L CB 41.597 - 163 L N 118.200 - 164 K HN 6.730 - 164 K CA 56.667 - 164 K CB 32.847 - 164 K N 118.500 - 165 G HN 8.600 - 165 G CA 45.907 - 165 G N 113.600 - 166 T HN 6.980 - 166 T CA 61.697 - 166 T CB 71.947 - 166 T N 118.400 - 167 Y HN 8.470 - 167 Y CA 57.177 - 167 Y CB 39.917 - 167 Y N 125.100 - 168 Y HN 9.230 - 168 Y CA 53.837 - 168 Y CB 38.757 - 168 Y N 128.900 - 169 P CA 61.997 - 169 P CB 31.467 - 170 L HN 8.830 - 170 L CA 58.167 - 170 L CB 41.247 - 170 L N 122.200 - 171 T HN 8.260 - 171 T CA 65.107 - 171 T CB 68.277 - 171 T N 117.900 - 172 G HN 9.020 - 172 G CA 44.707 - 172 G N 117.700 - 173 M HN 7.050 - 173 M CA 56.917 - 173 M CB 34.227 - 173 M N 121.500 - 174 S HN 9.120 - 174 S CA 57.497 - 174 S CB 65.117 - 174 S N 126.300 - 175 K HN 8.830 - 175 K CA 59.147 - 175 K CB 31.577 - 175 K N 122.900 - 176 A HN 8.340 - 176 A CA 55.047 - 176 A CB 17.847 - 176 A N 121.600 - 177 T HN 7.900 - 177 T CA 66.127 - 177 T CB 67.977 - 177 T N 119.100 - 178 Q HN 8.240 - 178 Q CA 59.797 - 178 Q CB 28.767 - 178 Q N 121.200 - 179 Q HN 8.090 - 179 Q CA 58.117 - 179 Q CB 28.097 - 179 Q N 116.800 - 180 Q HN 7.560 - 180 Q CA 58.437 - 180 Q CB 28.427 - 180 Q N 119.500 - 181 L HN 7.900 - 181 L CA 57.277 - 181 L CB 42.407 - 181 L N 118.000 - 182 I HN 8.560 - 182 I CA 65.437 - 182 I CB 37.927 - 182 I N 124.400 - 183 D HN 8.320 - 183 D CA 57.217 - 183 D CB 39.307 - 183 D N 124.700 - 184 D HN 7.000 - 184 D CA 54.437 - 184 D CB 40.817 - 184 D N 116.700 - 185 H HN 7.840 - 185 H CA 56.357 - 185 H CB 25.487 - 185 H N 113.600 - 186 F HN 8.530 - 186 F CA 53.647 - 186 F CB 40.437 - 186 F N 115.200 - 187 L HN 7.230 - 187 L CA 54.977 - 187 L CB 43.437 - 187 L N 121.100 - 188 F HN 5.670 - 188 F CA 54.177 - 188 F CB 39.157 - 188 F N 119.600 - 189 K HN 8.200 - 189 K CA 54.197 - 189 K CB 34.957 - 189 K N 118.300 - 190 E HN 8.240 - 190 E CA 57.257 - 190 E CB 28.957 - 190 E N 119.600 - 191 G HN 6.900 - 191 G CA 44.417 - 191 G N 109.700 - 192 D HN 7.810 - 192 D CA 52.717 - 192 D CB 41.127 - 192 D N 119.200 - 193 R HN 8.250 - 193 R CA 58.667 - 193 R CB 29.007 - 194 F HN 7.690 - 194 F CA 60.947 - 194 F CB 36.717 - 194 F N 122.000 - 195 L HN 7.360 - 195 L CA 56.877 - 195 L CB 41.797 - 195 L N 119.900 - 196 Q HN 9.200 - 196 Q CA 58.717 - 196 Q CB 27.617 - 196 Q N 121.000 - 197 T HN 7.590 - 197 T CA 63.547 - 197 T CB 69.437 - 197 T N 108.200 - 198 A HN 6.820 - 198 A CA 51.297 - 198 A CB 19.357 - 198 A N 120.600 - 199 N HN 7.840 - 199 N CA 53.407 - 199 N CB 34.467 - 199 N N 112.900 - 200 A HN 7.540 - 200 A CA 52.657 - 200 A CB 20.817 - 200 A N 114.800 - 201 C HN 8.410 - 201 C CA 56.027 - 201 C CB 29.347 - 201 C N 117.300 - 202 R HN 9.160 - 202 R CA 57.717 - 202 R CB 30.947 - 202 R N 123.000 - 205 P CA 63.787 - 205 P CB 31.607 - 206 T HN 8.840 - 206 T CA 65.007 - 206 T CB 68.387 - 206 T N 123.300 - 207 G HN 8.580 - 207 G CA 45.207 - 207 G N 113.100 - 208 R HN 7.660 - 208 R CA 54.747 - 208 R CB 31.877 - 208 R N 120.400 - 209 G HN 8.270 - 209 G CA 45.207 - 209 G N 108.600 - 210 I HN 8.200 - 210 I CA 59.467 - 210 I CB 43.027 - 210 I N 119.000 - 211 F HN 9.670 - 211 F CA 54.877 - 211 F CB 45.397 - 211 F N 127.000 - 212 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R -313 0.545797703888 G -314 0.57607208217 E -315 0.560089252283 H -316 0.580583180442 T -317 0.579756438623 E -318 0.556287538493 S -319 0.522083859841 E -320 0.528716256683 G -321 0.596072243826 G -322 0.702301456578 V -323 0.801228810246 Y -324 0.851789560842 D -325 0.87630108162 I -326 0.869203137207 S -327 0.844901188322 N -328 0.824864401281 K -329 0.825342122485 R -330 0.851746964644 R -331 0.876432689791 L -332 0.894096532047 G -333 0.906018636199 L -334 0.923672195254 T -335 0.938879079682 E -336 0.929169884073 Y -337 0.910702729113 Q -338 0.900285952745 A -339 0.909362392117 V -340 0.92776285724 R -344 0.908647463986 D -345 0.886572402594 G -346 0.883938243263 I -347 0.894103789855 L -349 0.921659998655 M -350 0.918809283341 I -351 0.909120744125 K -352 0.893616068252 M -353 0.874802182243 E -354 0.847740731064 K -355 0.833307429263 A - -pH -6.50 diff --git a/train_model/shifts/6546.tab b/train_model/shifts/6546.tab deleted file mode 100644 index e4611e4..0000000 --- a/train_model/shifts/6546.tab +++ /dev/null @@ -1,1043 +0,0 @@ -REMARK 119 R HN 8.400 27.240 16.461 -REMARK 119 R HA 4.250 27.240 16.461 -REMARK 119 R CA 57.400 27.240 16.461 -REMARK 119 R CB 30.500 27.240 16.461 -REMARK 119 R CG 27.100 27.240 16.461 -REMARK 119 R N 121.295 27.240 16.461 - -DATA SEQUENCE LEHHHHHHMA DEATRRVVSE IPVLKTNAGP RDRELWVQRL KEEYQSLIRY -DATA SEQUENCE VENNKNADND WFRLESNKEG TRWFGKCWYI HDLLKYEFDI EFDIPITYPT -DATA SEQUENCE TAPEIAVPEL DGKTAKMYRG GKICLTDHFK PLWARNVPKF GLAHLMALGL -DATA SEQUENCE GPWLAVEIPD LIQKGVIQHK EKCNQ - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 11 D HA 4.650 - 11 D CA 54.100 - 11 D CB 40.900 - 12 E HN 8.750 - 12 E HA 4.110 - 12 E CA 58.200 - 12 E CB 29.400 - 12 E CG 35.900 - 12 E N 122.495 - 13 A HN 8.440 - 13 A HA 4.210 - 13 A CA 54.200 - 13 A CB 18.500 - 13 A N 122.995 - 14 T HN 7.950 - 14 T HA 4.070 - 14 T CA 64.200 - 14 T CB 68.600 - 14 T N 113.595 - 15 R HN 8.070 - 15 R HA 4.100 - 15 R CA 58.200 - 15 R CB 30.100 - 15 R CG 27.300 - 15 R N 121.995 - 16 R HN 8.180 - 16 R HA 4.190 - 16 R CA 57.800 - 16 R CB 30.200 - 16 R CG 27.300 - 16 R N 120.895 - 17 V HN 7.900 - 17 V HA 3.950 - 17 V CA 64.500 - 17 V CB 32.200 - 17 V N 119.995 - 18 V HN 8.120 - 18 V HA 3.810 - 18 V CA 64.200 - 18 V CB 31.900 - 18 V N 118.695 - 19 S HN 8.070 - 19 S HA 4.330 - 19 S CA 60.100 - 19 S CB 63.200 - 19 S N 117.295 - 20 E HN 7.790 - 20 E HA 4.350 - 20 E CA 56.000 - 20 E CB 30.100 - 20 E CG 36.300 - 20 E N 120.195 - 21 I HN 7.660 - 21 I HA 4.140 - 21 I CA 59.200 - 21 I CB 39.100 - 21 I N 122.895 - 22 P HA 4.510 - 22 P CA 63.300 - 22 P CB 31.800 - 22 P CG 27.700 - 23 V HN 8.040 - 23 V HA 4.440 - 23 V CA 61.600 - 23 V CB 32.800 - 23 V N 116.895 - 24 L HN 9.120 - 24 L HA 4.560 - 24 L CA 56.000 - 24 L CB 41.300 - 24 L CG 31.100 - 24 L N 126.695 - 25 K HN 8.310 - 25 K HA 4.410 - 25 K CA 57.000 - 25 K CB 35.900 - 25 K CG 24.600 - 25 K N 117.195 - 26 T HN 10.390 - 26 T HA 3.890 - 26 T CA 65.400 - 26 T CB 68.100 - 26 T N 121.695 - 27 N HN 9.340 - 27 N HA 4.600 - 27 N CA 51.100 - 27 N CB 36.800 - 27 N N 129.095 - 28 A HN 7.020 - 28 A HA 4.740 - 28 A CA 51.900 - 28 A CB 24.400 - 28 A N 123.895 - 29 G HN 8.820 - 29 G HA2 3.950 - 29 G HA3 4.820 - 29 G CA 44.900 - 29 G N 107.395 - 30 P HA 2.520 - 30 P CA 63.200 - 30 P CB 31.700 - 30 P CG 27.200 - 31 R HN 8.500 - 31 R HA 4.340 - 31 R CA 56.100 - 31 R CB 29.500 - 31 R CG 27.100 - 31 R N 117.195 - 32 D HN 8.170 - 32 D HA 4.900 - 32 D CA 55.000 - 32 D CB 40.800 - 32 D N 119.695 - 33 R HN 8.580 - 33 R HA 3.990 - 33 R CA 58.800 - 33 R CB 28.700 - 33 R CG 27.300 - 33 R N 121.395 - 34 E HN 9.250 - 34 E HA 4.240 - 34 E CA 59.600 - 34 E CB 28.800 - 34 E CG 36.300 - 34 E N 121.895 - 35 L HN 8.010 - 35 L HA 4.340 - 35 L CA 56.600 - 35 L CB 42.700 - 35 L CG 27.000 - 35 L N 119.495 - 36 W HN 8.010 - 36 W HA 4.720 - 36 W CA 58.700 - 36 W CB 29.500 - 36 W N 121.995 - 37 V HN 7.500 - 37 V HA 3.360 - 37 V CA 66.400 - 37 V CB 31.300 - 37 V N 116.495 - 38 Q HN 7.160 - 38 Q HA 4.090 - 38 Q CA 58.300 - 38 Q CB 28.000 - 38 Q CG 33.300 - 38 Q N 118.995 - 39 R HN 8.200 - 39 R HA 4.120 - 39 R CA 58.100 - 39 R CB 29.800 - 39 R CG 26.900 - 39 R N 121.395 - 40 L HN 8.860 - 40 L HA 3.560 - 40 L CA 57.500 - 40 L CB 41.300 - 40 L CG 26.000 - 40 L N 120.695 - 41 K HN 7.570 - 41 K HA 4.160 - 41 K CA 60.100 - 41 K CB 32.000 - 41 K CG 25.000 - 41 K N 118.795 - 42 E HN 7.680 - 42 E HA 4.120 - 42 E CA 59.100 - 42 E CB 29.200 - 42 E CG 35.500 - 42 E N 119.795 - 43 E HN 8.980 - 43 E HA 4.330 - 43 E CA 58.500 - 43 E CB 28.400 - 43 E CG 34.700 - 43 E N 120.995 - 44 Y HN 8.830 - 44 Y HA 4.500 - 44 Y CA 62.300 - 44 Y CB 37.900 - 44 Y N 118.795 - 45 Q HN 8.210 - 45 Q HA 4.150 - 45 Q CA 59.300 - 45 Q CB 28.300 - 45 Q CG 34.200 - 45 Q N 117.795 - 46 S HN 8.300 - 46 S HA 4.120 - 46 S CA 62.800 - 46 S CB 62.700 - 46 S N 115.295 - 47 L HN 8.420 - 47 L HA 4.230 - 47 L CA 58.800 - 47 L CB 42.700 - 47 L CG 27.400 - 47 L N 121.195 - 48 I HN 8.860 - 48 I HA 3.790 - 48 I CA 65.000 - 48 I CB 37.800 - 48 I N 118.895 - 49 R HN 7.640 - 49 R HA 4.230 - 49 R CA 57.400 - 49 R CB 29.400 - 49 R CG 26.100 - 49 R N 119.395 - 50 Y HN 8.250 - 50 Y HA 4.780 - 50 Y CA 58.800 - 50 Y CB 38.500 - 50 Y N 120.295 - 51 V HN 8.770 - 51 V HA 3.250 - 51 V CA 67.200 - 51 V CB 31.500 - 51 V N 119.295 - 52 E HN 8.370 - 52 E HA 3.880 - 52 E CA 59.700 - 52 E CB 29.200 - 52 E CG 36.400 - 52 E N 120.095 - 53 N HN 8.470 - 53 N HA 4.480 - 53 N CA 55.600 - 53 N CB 37.400 - 53 N N 119.895 - 54 N HN 8.750 - 54 N HA 4.380 - 54 N CA 55.300 - 54 N CB 36.900 - 54 N N 122.595 - 55 K HN 8.890 - 55 K HA 3.930 - 55 K CA 60.500 - 55 K CB 32.200 - 55 K CG 25.600 - 55 K N 122.495 - 56 N HN 8.200 - 56 N HA 4.540 - 56 N CA 55.300 - 56 N CB 38.100 - 56 N N 119.295 - 57 A HN 7.520 - 57 A HA 4.510 - 57 A CA 51.200 - 57 A CB 19.000 - 57 A N 121.495 - 58 D HN 7.960 - 58 D HA 4.380 - 58 D CA 55.300 - 58 D CB 39.100 - 58 D N 117.295 - 59 N HN 8.550 - 59 N HA 5.050 - 59 N CA 51.800 - 59 N CB 39.900 - 59 N N 116.795 - 60 D HN 8.490 - 60 D HA 4.400 - 60 D CA 54.100 - 60 D CB 40.500 - 60 D N 120.395 - 61 W HN 7.490 - 61 W HA 4.270 - 61 W CA 56.900 - 61 W CB 29.600 - 61 W N 122.295 - 62 F HN 6.810 - 62 F HA 4.910 - 62 F CA 57.000 - 62 F CB 40.900 - 62 F N 115.695 - 63 R HN 8.750 - 63 R HA 4.370 - 63 R CA 54.800 - 63 R CB 33.800 - 63 R CG 26.900 - 63 R N 119.195 - 64 L HN 8.700 - 64 L HA 5.070 - 64 L CA 54.300 - 64 L CB 48.200 - 64 L CG 27.300 - 64 L N 123.495 - 65 E HN 8.900 - 65 E HA 4.510 - 65 E CA 54.600 - 65 E CB 34.100 - 65 E CG 36.300 - 65 E N 122.395 - 66 S HN 7.800 - 66 S HA 4.750 - 66 S CA 55.800 - 66 S CB 66.800 - 66 S N 112.095 - 67 N HN 8.150 - 67 N HA 4.760 - 67 N CA 51.600 - 67 N CB 37.300 - 67 N N 117.195 - 68 K HN 8.830 - 68 K HA 3.960 - 68 K CA 59.800 - 68 K CB 31.800 - 68 K CG 24.400 - 68 K N 123.495 - 69 E HN 8.770 - 69 E HA 4.190 - 69 E CA 58.000 - 69 E CB 29.600 - 69 E CG 37.300 - 69 E N 115.795 - 70 G HN 7.820 - 70 G HA2 4.530 - 70 G HA3 3.530 - 70 G CA 46.200 - 70 G N 107.495 - 71 T HN 8.330 - 71 T HA 4.410 - 71 T CA 61.700 - 71 T CB 69.300 - 71 T N 108.295 - 72 R HN 7.610 - 72 R HA 5.020 - 72 R CA 56.100 - 72 R CB 32.800 - 72 R CG 27.400 - 72 R N 124.095 - 73 W HN 8.770 - 73 W HA 4.720 - 73 W CA 55.400 - 73 W CB 30.600 - 73 W N 125.495 - 74 F HN 8.530 - 74 F HA 5.330 - 74 F CA 54.900 - 74 F CB 40.500 - 74 F N 117.395 - 75 G HN 8.540 - 75 G HA2 4.930 - 75 G HA3 4.310 - 75 G CA 45.800 - 75 G N 107.495 - 76 K HN 8.540 - 76 K HA 5.610 - 76 K CA 53.900 - 76 K CB 38.200 - 76 K CG 24.800 - 76 K N 121.695 - 77 C HN 9.170 - 77 C HA 5.550 - 77 C CA 55.200 - 77 C CB 32.700 - 77 C N 114.795 - 78 W HN 9.240 - 78 W HA 6.210 - 78 W CA 56.700 - 78 W CB 32.600 - 78 W N 117.895 - 79 Y HN 9.230 - 79 Y HA 4.840 - 79 Y CA 57.700 - 79 Y CB 44.000 - 79 Y N 121.495 - 80 I HN 8.070 - 80 I HA 5.130 - 80 I CA 59.600 - 80 I CB 38.100 - 80 I N 129.295 - 81 H HN 9.140 - 81 H HA 4.820 - 81 H CA 55.600 - 81 H CB 34.300 - 81 H N 126.595 - 82 D HN 9.030 - 82 D HA 4.020 - 82 D CA 55.400 - 82 D CB 39.000 - 82 D N 131.995 - 83 L HN 8.230 - 83 L HA 3.580 - 83 L CA 57.100 - 83 L CB 39.800 - 83 L CG 26.800 - 83 L N 108.395 - 84 L HN 7.900 - 84 L HA 4.470 - 84 L CA 53.600 - 84 L CB 43.100 - 84 L CG 25.900 - 84 L N 122.195 - 85 K HN 8.450 - 85 K HA 4.750 - 85 K CA 56.100 - 85 K CB 34.200 - 85 K CG 25.600 - 85 K N 122.095 - 86 Y HN 9.530 - 86 Y HA 4.520 - 86 Y CA 57.500 - 86 Y CB 39.500 - 86 Y N 129.695 - 87 E HN 8.120 - 87 E HA 5.280 - 87 E CA 54.300 - 87 E CB 34.700 - 87 E CG 37.400 - 87 E N 122.995 - 88 F HN 9.090 - 88 F HA 5.090 - 88 F CA 56.000 - 88 F CB 42.600 - 88 F N 121.695 - 89 D HN 8.460 - 89 D HA 5.420 - 89 D CA 54.700 - 89 D CB 41.300 - 89 D N 123.295 - 90 I HN 8.460 - 90 I HA 5.660 - 90 I CA 58.500 - 90 I CB 42.800 - 90 I N 114.095 - 91 E HN 8.610 - 91 E HA 5.290 - 91 E CA 55.200 - 91 E CB 33.500 - 91 E CG 35.400 - 91 E N 117.795 - 92 F HN 8.460 - 92 F HA 4.950 - 92 F CA 57.400 - 92 F CB 40.400 - 92 F N 113.095 - 93 D HN 8.570 - 93 D HA 5.580 - 93 D CA 52.000 - 93 D CB 43.000 - 93 D N 118.695 - 94 I HN 8.430 - 94 I HA 4.370 - 94 I CA 55.200 - 94 I CB 36.400 - 94 I N 121.995 - 95 P HA 4.620 - 95 P CA 62.100 - 95 P CB 32.400 - 95 P CG 27.000 - 96 I HN 8.690 - 96 I HA 3.780 - 96 I CA 64.500 - 96 I CB 37.700 - 96 I N 118.595 - 97 T HN 7.010 - 97 T HA 4.430 - 97 T CA 60.500 - 97 T CB 67.700 - 97 T N 103.995 - 98 Y HN 7.670 - 98 Y HA 4.690 - 98 Y CA 58.300 - 98 Y CB 42.000 - 98 Y N 128.395 - 99 P HA 3.550 - 99 P CA 62.800 - 99 P CB 33.200 - 99 P CG 25.100 - 100 T HN 8.200 - 100 T HA 4.120 - 100 T CA 67.100 - 100 T CB 67.900 - 100 T N 122.595 - 101 T HN 7.250 - 101 T HA 4.280 - 101 T CA 59.600 - 101 T CB 69.900 - 101 T N 114.695 - 102 A HN 7.940 - 102 A HA 3.870 - 102 A CA 49.700 - 102 A CB 15.400 - 102 A N 126.595 - 103 P HA 4.230 - 103 P CA 61.600 - 103 P CB 31.900 - 103 P CG 27.900 - 104 E HN 8.600 - 104 E HA 4.260 - 104 E CA 54.100 - 104 E CB 30.100 - 104 E CG 35.900 - 104 E N 119.895 - 105 I HN 8.550 - 105 I HA 3.790 - 105 I CA 62.800 - 105 I CB 38.700 - 105 I N 124.495 - 106 A HN 8.880 - 106 A HA 5.090 - 106 A CA 50.200 - 106 A CB 21.600 - 106 A N 129.195 - 107 V HN 8.020 - 107 V HA 4.900 - 107 V CA 58.300 - 107 V CB 31.400 - 107 V N 119.895 - 108 P HA 4.130 - 108 P CA 66.400 - 108 P CB 32.300 - 108 P CG 27.100 - 109 E HN 9.680 - 109 E HA 4.300 - 109 E CA 58.300 - 109 E CB 30.200 - 109 E CG 36.800 - 109 E N 116.795 - 110 L HN 7.930 - 110 L HA 4.340 - 110 L CA 53.900 - 110 L CB 42.100 - 110 L CG 26.900 - 110 L N 116.895 - 111 D HN 7.360 - 111 D HA 4.440 - 111 D CA 56.400 - 111 D CB 41.000 - 111 D N 120.295 - 112 G HN 8.620 - 112 G HA2 4.250 - 112 G HA3 3.790 - 112 G CA 45.800 - 112 G N 115.395 - 113 K HN 8.330 - 113 K HA 4.410 - 113 K CA 56.400 - 113 K CB 33.300 - 113 K CG 25.600 - 113 K N 117.895 - 114 T HN 7.310 - 114 T HA 4.630 - 114 T CA 58.400 - 114 T CB 68.600 - 114 T N 110.495 - 115 A HN 8.730 - 115 A HA 4.470 - 115 A CA 52.600 - 115 A CB 18.900 - 115 A N 128.595 - 116 K HN 8.320 - 116 K HA 4.000 - 116 K CA 56.200 - 116 K CB 29.000 - 116 K N 119.495 - 117 M CG 36.000 - 118 Y HA 4.860 - 118 Y CA 53.100 - 118 Y CB 39.500 - 120 G HN 8.980 - 120 G HA2 4.100 - 120 G HA3 3.690 - 120 G CA 45.500 - 120 G N 113.895 - 121 G HN 8.150 - 121 G HA2 3.930 - 121 G HA3 3.930 - 121 G CA 45.600 - 121 G N 107.695 - 122 K HN 7.000 - 122 K HA 4.580 - 122 K CA 55.100 - 122 K CB 32.900 - 122 K CG 25.600 - 122 K N 118.795 - 123 I HN 7.910 - 123 I HA 3.770 - 123 I CA 61.900 - 123 I CB 37.500 - 123 I N 117.495 - 124 C HN 7.710 - 124 C HA 4.440 - 124 C CA 57.600 - 124 C CB 27.000 - 124 C N 122.095 - 125 L HN 8.420 - 125 L HA 4.450 - 125 L CA 54.200 - 125 L CB 41.700 - 125 L CG 26.300 - 125 L N 126.595 - 126 T HN 8.220 - 126 T HA 4.280 - 126 T CA 62.400 - 126 T CB 69.500 - 126 T N 111.895 - 127 D HN 8.770 - 127 D HA 4.380 - 127 D CA 56.800 - 127 D CB 40.200 - 127 D N 122.395 - 128 H HN 7.930 - 128 H HA 4.570 - 128 H CA 57.100 - 128 H CB 30.400 - 128 H N 115.195 - 129 F HN 7.960 - 129 F HA 4.070 - 129 F CA 62.400 - 129 F CB 39.500 - 129 F N 121.695 - 130 K HN 8.590 - 130 K HA 3.990 - 130 K CA 62.300 - 130 K CB 29.700 - 130 K CG 26.500 - 130 K N 118.795 - 131 P HA 4.380 - 131 P CA 65.500 - 131 P CB 30.700 - 131 P CG 27.900 - 132 L HN 6.930 - 132 L HA 3.950 - 132 L CA 57.900 - 132 L CB 41.900 - 132 L CG 27.000 - 132 L N 120.295 - 133 W HN 8.490 - 133 W HA 3.570 - 133 W CA 61.000 - 133 W CB 27.600 - 133 W N 120.995 - 134 A HN 8.330 - 134 A HA 4.170 - 134 A CA 54.700 - 134 A CB 18.500 - 134 A N 118.295 - 135 R HN 7.500 - 135 R HA 4.140 - 135 R CA 57.000 - 135 R CB 30.100 - 135 R CG 27.000 - 135 R N 113.895 - 136 N HN 7.180 - 136 N HA 4.260 - 136 N CA 53.400 - 136 N CB 40.400 - 136 N N 116.695 - 137 V HN 6.640 - 137 V HA 4.010 - 137 V CA 60.500 - 137 V CB 33.300 - 137 V N 122.895 - 138 P HA 4.860 - 138 P CA 64.600 - 138 P CB 32.600 - 138 P CG 24.100 - 139 K HN 8.760 - 139 K HA 4.170 - 139 K CA 57.900 - 139 K CB 32.600 - 139 K CG 25.700 - 139 K N 122.995 - 140 F HN 6.280 - 140 F HA 4.030 - 140 F CA 51.900 - 140 F CB 36.400 - 140 F N 113.795 - 141 G HN 9.740 - 141 G HA2 5.140 - 141 G HA3 4.140 - 141 G CA 44.000 - 141 G N 113.295 - 142 L HN 10.280 - 142 L HA 3.920 - 142 L CA 57.500 - 142 L CB 40.400 - 142 L CG 26.200 - 142 L N 125.395 - 143 A HN 9.240 - 143 A HA 3.750 - 143 A CA 55.600 - 143 A CB 18.000 - 143 A N 120.495 - 144 H HN 7.370 - 144 H HA 3.570 - 144 H CA 61.900 - 144 H CB 29.700 - 144 H N 115.795 - 145 L HN 8.620 - 145 L HA 4.150 - 145 L CA 58.400 - 145 L CB 42.100 - 145 L CG 26.400 - 145 L N 121.595 - 146 M HN 7.930 - 146 M HA 4.360 - 146 M CA 57.000 - 146 M CB 31.600 - 146 M CG 32.200 - 146 M N 117.495 - 147 A HN 8.350 - 147 A HA 4.490 - 147 A CA 55.800 - 147 A CB 20.600 - 147 A N 120.895 - 148 L HN 8.890 - 148 L HA 4.510 - 148 L CA 54.500 - 148 L CB 43.300 - 148 L CG 27.000 - 148 L N 111.295 - 149 G HN 7.410 - 149 G HA2 4.050 - 149 G HA3 3.160 - 149 G CA 45.700 - 149 G N 107.495 - 150 L HN 7.830 - 150 L HA 4.080 - 150 L CA 57.900 - 150 L CB 42.200 - 150 L CG 27.000 - 150 L N 125.495 - 151 G HN 9.070 - 151 G HA2 3.120 - 151 G HA3 3.720 - 151 G CA 49.300 - 151 G N 106.095 - 152 P HA 4.250 - 152 P CA 64.600 - 152 P CB 32.100 - 152 P CG 28.300 - 153 W HN 7.200 - 153 W HA 4.060 - 153 W CA 62.300 - 153 W CB 29.600 - 153 W N 118.795 - 154 L HN 8.680 - 154 L HA 3.580 - 154 L CA 57.800 - 154 L CB 42.600 - 154 L CG 26.800 - 154 L N 119.195 - 155 A HN 7.310 - 155 A HA 3.860 - 155 A CA 53.800 - 155 A CB 18.200 - 155 A N 115.395 - 156 V HN 6.910 - 156 V HA 3.870 - 156 V CA 63.400 - 156 V CB 33.100 - 156 V N 113.495 - 157 E HN 7.920 - 157 E HA 3.850 - 157 E CA 57.300 - 157 E CB 29.200 - 157 E CG 34.200 - 157 E N 117.895 - 158 I HN 7.940 - 158 I HA 3.540 - 158 I CA 63.400 - 158 I CB 30.600 - 158 I N 116.095 - 159 P HA 3.520 - 159 P CA 66.300 - 159 P CB 30.600 - 159 P CG 28.700 - 160 D HN 6.550 - 160 D HA 4.330 - 160 D CA 57.200 - 160 D CB 41.700 - 160 D N 116.295 - 161 L HN 7.820 - 161 L HA 3.880 - 161 L CA 57.400 - 161 L CB 41.400 - 161 L CG 26.200 - 161 L N 118.395 - 162 I HN 8.160 - 162 I HA 3.680 - 162 I CA 65.100 - 162 I CB 38.300 - 162 I N 120.495 - 163 Q HN 8.100 - 163 Q HA 4.040 - 163 Q CA 58.800 - 163 Q CB 27.900 - 163 Q CG 33.700 - 163 Q N 121.995 - 164 K HN 7.880 - 164 K HA 4.190 - 164 K CA 56.900 - 164 K CB 34.100 - 164 K CG 26.300 - 164 K N 116.295 - 165 G HN 7.930 - 165 G HA2 3.970 - 165 G HA3 4.110 - 165 G CA 45.600 - 165 G N 108.395 - 166 V HN 7.790 - 166 V HA 4.040 - 166 V CA 63.300 - 166 V CB 32.200 - 166 V N 115.595 - 167 I HN 6.850 - 167 I HA 4.640 - 167 I CA 59.400 - 167 I CB 40.700 - 167 I N 112.695 - 168 Q HN 8.640 - 168 Q HA 4.830 - 168 Q CA 54.400 - 168 Q CB 31.600 - 168 Q CG 33.700 - 168 Q N 121.995 - 169 H HN 8.650 - 169 H HA 4.050 - 169 H CA 57.300 - 169 H CB 30.100 - 169 H N 122.495 - 170 K HN 8.480 - 170 K HA 4.240 - 170 K CA 56.700 - 170 K CB 33.500 - 170 K CG 24.800 - 170 K N 123.995 - 171 E HN 8.550 - 171 E HA 4.390 - 171 E CA 55.900 - 171 E CB 31.000 - 171 E CG 36.000 - 171 E N 119.795 - 172 K HN 8.440 - 172 K HA 4.400 - 172 K CA 56.300 - 172 K CB 32.800 - 172 K CG 24.700 - 172 K N 122.395 - 173 C HN 8.400 - 173 C HA 4.420 - 173 C CA 58.600 - 173 C CB 27.800 - 173 C N 120.795 - 174 N HN 8.550 - 174 N HA 4.670 - 174 N CA 53.200 - 174 N CB 38.600 - 174 N N 121.395 - 175 Q HN 8.360 - 175 Q HA 4.260 - 175 Q CA 56.000 - 175 Q CB 29.200 - 175 Q CG 33.700 - 175 Q N 120.995 - -S2 -11 0.770531743632 D -12 0.781871769201 E -13 0.788630981173 A -14 0.799120470366 T -15 0.785418865849 R -16 0.781076047714 R -17 0.778238800652 V -18 0.762607616064 V -19 0.689440134041 S -20 0.574614118329 E -21 0.553860668039 I -22 0.581153339199 P -23 0.680002050429 V -24 0.745016910745 L -25 0.81031681045 K -26 0.8754518614 T -27 0.882435557614 N -28 0.884559385763 A -29 0.86987665548 G -30 0.868111398741 P -31 0.826811662159 R -32 0.819269372767 D -33 0.804766455805 R -34 0.803429201689 E -35 0.803575493137 L -36 0.81697441104 W -37 0.853474253166 V -38 0.859855587625 Q -39 0.862753990579 R -40 0.867532780005 L -41 0.867455259777 K -42 0.862667833613 E -43 0.853186047441 E -44 0.863562550992 Y -45 0.870696664487 Q -46 0.878928261109 S -47 0.864832835072 L -48 0.842587588705 I -49 0.836406094654 R -50 0.852874035012 Y -51 0.886504604858 V -52 0.890335969091 E -53 0.878748081682 N -54 0.862651575223 N -55 0.854372942982 K -56 0.841760552779 N -57 0.833967917256 A -58 0.823674364413 D -59 0.802956006308 N -60 0.792160394616 D -61 0.79767688248 W -62 0.835752571319 F -63 0.856362415181 R -64 0.870785710958 L -65 0.856367755587 E -66 0.857785019704 S -67 0.844592681286 N -68 0.848169141735 K -69 0.819808526634 E -70 0.800027259082 G -71 0.775704829175 T -72 0.806485415096 R -73 0.845812625287 W -74 0.901411033316 F -75 0.918660792489 G -76 0.936198469994 K -77 0.938364489476 C -78 0.936457039346 W -79 0.915540513004 Y -80 0.908017134386 I -81 0.900663740312 H -82 0.906318751179 D -83 0.888662753856 L -84 0.837545384775 L -85 0.821158324539 K -86 0.826928233316 Y -87 0.874956934424 E -88 0.901157627744 F -89 0.919492987888 D -90 0.928701499891 I -91 0.916207211821 E -92 0.901050847505 F -93 0.886537478171 D -94 0.881396667074 I -95 0.871762489835 P -96 0.865601481067 I -97 0.863977887316 T -98 0.878868072859 Y -99 0.891081022301 P -100 0.896878473414 T -101 0.861776683999 T -102 0.828681591039 A -103 0.792064757022 P -104 0.803227888495 E -105 0.827216303518 I -106 0.866875485884 A -107 0.873811182383 V -108 0.85617605202 P -109 0.843406565279 E -110 0.834437059194 L -111 0.821725829869 D -112 0.801778103033 G -113 0.768024857943 K -114 0.767486983392 T -115 0.758543791192 A -116 0.802051269175 K -118 0.876439865379 Y -120 0.755151331186 G -121 0.708484073442 G -122 0.721255802205 K -123 0.729837470614 I -124 0.679207497413 C -125 0.674265282649 L -126 0.69686485262 T -127 0.806393593883 D -128 0.860144183784 H -129 0.907895869327 F -130 0.91691913603 K -131 0.907965603937 P -132 0.898916022376 L -133 0.884533638165 W -134 0.848015999755 A -135 0.803104548082 R -136 0.786804068483 N -137 0.779238591399 V -138 0.82287054477 P -139 0.856156599997 K -140 0.91720720519 F -141 0.919949426116 G -142 0.924770155608 L -143 0.922038941468 A -144 0.92166853592 H -145 0.886934423911 L -146 0.856910131853 M -147 0.837518008457 A -148 0.836918048496 L -149 0.855044985768 G -150 0.869821021909 L -151 0.897717575664 G -152 0.897475890445 P -153 0.903311489859 W -154 0.885606980209 L -155 0.869650956157 A -156 0.867144095018 V -157 0.887121591786 E -158 0.919670675806 I -159 0.925520053345 P -160 0.917689514226 D -161 0.895708332946 L -162 0.872282999611 I -163 0.81544081164 Q -164 0.708518208362 K -165 0.693060872963 G -166 0.724892013422 V -167 0.844751083471 I -168 0.857048806983 Q -169 0.789847966557 H -170 0.471382183169 K -171 0.284045160544 E -172 0.167973723867 K -173 0.140565965959 C -174 0.126307219187 N -175 0.112284570631 Q - -pH -6.50 diff --git a/train_model/shifts/6567.tab b/train_model/shifts/6567.tab deleted file mode 100644 index 2ea0800..0000000 --- a/train_model/shifts/6567.tab +++ /dev/null @@ -1,194 +0,0 @@ -REMARK 12 Q HN 8.674 65.603 35.227 -REMARK 12 Q HA 4.232 65.603 35.227 -REMARK 12 Q CA 57.538 65.603 35.227 -REMARK 12 Q CB 28.799 65.603 35.227 -REMARK 12 Q CG 34.192 65.603 35.227 -REMARK 12 Q N 118.741 65.603 35.227 -REMARK 29 G HN 7.945 72.510 35.227 -REMARK 29 G HA2 3.904 72.510 35.227 -REMARK 29 G HA3 3.974 72.510 35.227 -REMARK 29 G CA 45.753 72.510 35.227 -REMARK 30 I HN 7.632 90.733 35.227 -REMARK 30 I HA 4.171 90.733 35.227 -REMARK 30 I CA 60.942 90.733 35.227 -REMARK 30 I CB 39.376 90.733 35.227 -REMARK 30 I N 119.038 90.733 35.227 - -DATA SEQUENCE GTTATESSQD PQDSRRSADA LLRLQAMAGI SY - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 T HA 4.499 - 2 T CA 61.896 - 2 T CB 70.035 - 3 T HN 8.330 - 3 T HA 4.380 - 3 T CA 61.930 - 3 T CB 70.032 - 3 T N 117.022 - 4 A HN 8.515 - 4 A HA 4.421 - 4 A CA 52.885 - 4 A CB 19.427 - 4 A N 127.010 - 5 T HN 8.178 - 5 T HA 4.332 - 5 T CA 62.087 - 5 T CB 69.907 - 5 T N 113.494 - 6 E HN 8.444 - 6 E HA 4.356 - 6 E CA 56.758 - 6 E CB 30.285 - 6 E CG 35.984 - 6 E N 123.337 - 7 S HN 8.417 - 7 S HA 4.511 - 7 S CA 58.507 - 7 S CB 63.995 - 7 S N 116.945 - 8 S HN 8.394 - 8 S HA 4.482 - 8 S CA 58.537 - 8 S CB 63.898 - 8 S N 117.916 - 9 Q HN 8.426 - 9 Q HA 4.388 - 9 Q CA 55.662 - 9 Q CB 29.817 - 9 Q CG 34.009 - 9 Q N 122.010 - 10 D HN 8.548 - 10 D HA 4.876 - 10 D N 123.803 - 11 P HA 4.461 - 11 P CA 64.342 - 11 P CB 32.301 - 11 P CG 27.608 - 13 D HN 8.292 - 13 D HA 4.480 - 13 D CA 56.467 - 13 D CB 40.747 - 13 D N 120.826 - 14 S HN 8.352 - 14 S HA 4.433 - 14 S CA 60.801 - 14 S CB 62.920 - 14 S N 116.769 - 15 R HN 8.093 - 15 R HA 4.249 - 15 R CA 58.520 - 15 R CB 30.188 - 15 R CG 26.902 - 15 R N 124.400 - 16 R HN 8.105 - 16 R HA 4.157 - 16 R CA 59.513 - 16 R CB 30.600 - 16 R CG 28.370 - 16 R N 119.503 - 17 S HN 7.785 - 17 S HA 4.243 - 17 S CA 61.495 - 17 S CB 62.917 - 17 S N 115.689 - 18 A HN 7.954 - 18 A HA 4.083 - 18 A CA 55.271 - 18 A CB 18.356 - 18 A N 120.489 - 19 D HN 8.577 - 19 D HA 4.491 - 19 D CA 57.244 - 19 D CB 40.796 - 19 D N 118.805 - 20 A HN 7.965 - 20 A HA 4.211 - 20 A CA 55.730 - 20 A CB 18.812 - 20 A N 124.432 - 21 L HN 7.902 - 21 L HA 4.060 - 21 L CA 57.891 - 21 L CB 41.790 - 21 L CG 26.332 - 21 L N 117.426 - 22 L HN 7.922 - 22 L HA 4.117 - 22 L CA 58.289 - 22 L CB 41.700 - 22 L N 120.710 - 23 R HN 8.044 - 23 R HA 4.126 - 23 R CA 59.228 - 23 R CB 30.307 - 23 R N 120.494 - 24 L HN 8.275 - 24 L HA 3.960 - 24 L CA 57.782 - 24 L CB 41.736 - 24 L CG 27.782 - 24 L N 123.426 - 25 Q HN 8.451 - 25 Q HA 3.952 - 25 Q CA 59.363 - 25 Q CB 28.926 - 25 Q CG 34.602 - 25 Q N 119.743 - 26 A HN 7.686 - 26 A HA 4.218 - 26 A CA 54.504 - 26 A CB 18.297 - 26 A N 120.362 - 27 M HN 7.692 - 27 M HA 4.187 - 27 M CA 58.062 - 27 M CB 32.320 - 27 M N 118.161 - 28 A HN 8.134 - 28 A HA 4.117 - 28 A CA 53.380 - 28 A CB 19.254 - 28 A N 120.754 - 31 S HN 8.217 - 31 S HA 4.441 - 31 S CA 58.022 - 31 S CB 64.271 - 31 S N 120.012 - 32 Y HN 7.762 - 32 Y HA 4.372 - 32 Y N 127.020 - -S2 -2 0.127103772414 T -3 0.136642138919 T -4 0.167089017236 A -5 0.181147410999 T -6 0.182291505369 E -7 0.159375430298 S -8 0.190882621392 S -9 0.261666905997 Q -10 0.425780977569 D -11 0.577221443202 P -13 0.808598405577 D -14 0.806316866368 S -15 0.809858178344 R -16 0.826954757225 R -17 0.85704326485 S -18 0.868563050198 A -19 0.867374785984 D -20 0.85226562495 A -21 0.844210610252 L -22 0.836529655633 L -23 0.84132086134 R -24 0.840794480052 L -25 0.842909980763 Q -26 0.825252592008 A -27 0.792477198665 M -28 0.722444868085 A -31 0.447255950339 S -32 0.420345814774 Y - -pH -5.70 diff --git a/train_model/shifts/6575.tab b/train_model/shifts/6575.tab deleted file mode 100644 index bc273e6..0000000 --- a/train_model/shifts/6575.tab +++ /dev/null @@ -1,687 +0,0 @@ -REMARK 1 R CA 54.249 38.623 14.957 -REMARK 1 R CB 30.640 38.623 14.957 -REMARK 2 E HN 8.856 24.447 14.957 -REMARK 2 E C 175.319 24.447 14.957 -REMARK 2 E CA 58.788 24.447 14.957 -REMARK 2 E CB 29.073 24.447 14.957 -REMARK 2 E CG 36.029 24.447 14.957 -REMARK 2 E N 122.437 24.447 14.957 -REMARK 84 T HN 7.251 24.927 14.957 -REMARK 84 T HA 4.931 24.927 14.957 -REMARK 84 T C 173.210 24.927 14.957 -REMARK 84 T CA 60.630 24.927 14.957 -REMARK 84 T CB 70.457 24.927 14.957 -REMARK 84 T N 122.681 24.927 14.957 -REMARK 85 S HN 8.859 31.403 14.957 -REMARK 85 S HA 4.393 31.403 14.957 -REMARK 85 S CA 56.857 31.403 14.957 -REMARK 85 S CB 65.945 31.403 14.957 -REMARK 85 S N 121.731 31.403 14.957 -REMARK 87 H HN 8.328 25.123 14.957 -REMARK 87 H HA 4.366 25.123 14.957 -REMARK 87 H C 175.380 25.123 14.957 -REMARK 87 H CA 55.202 25.123 14.957 -REMARK 87 H CB 30.688 25.123 14.957 -REMARK 87 H N 120.644 25.123 14.957 -REMARK 88 G HN 7.780 25.490 14.957 -REMARK 88 G HA2 4.053 25.490 14.957 -REMARK 88 G HA3 3.349 25.490 14.957 -REMARK 88 G C 174.232 25.490 14.957 -REMARK 88 G CA 45.412 25.490 14.957 -REMARK 88 G N 108.428 25.490 14.957 - -DATA SEQUENCE REWYYGNVTR HQAECALNER GVEGDFLIRD SESSPSDFSV SLKASGKNKH -DATA SEQUENCE FKVQLVDNVY CIGQRRFHTM DELVEHYKKA PIFTSEHGEK LYLVRALQ - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 W HN 6.130 - 3 W HA 4.627 - 3 W C 176.238 - 3 W CA 53.846 - 3 W CB 31.279 - 3 W N 109.980 - 4 Y HN 7.511 - 4 Y HA 5.417 - 4 Y C 174.402 - 4 Y CA 57.240 - 4 Y CB 37.295 - 4 Y N 122.138 - 5 Y HN 9.230 - 5 Y HA 4.307 - 5 Y CA 58.000 - 5 Y CB 40.000 - 5 Y N 130.578 - 6 G HA2 3.520 - 6 G HA3 3.320 - 6 G C 174.027 - 6 G CA 46.776 - 7 N HN 8.507 - 7 N HA 4.854 - 7 N C 175.228 - 7 N CA 53.498 - 7 N CB 37.049 - 7 N N 123.982 - 8 V HN 7.297 - 8 V HA 4.602 - 8 V C 175.933 - 8 V CA 60.240 - 8 V CB 33.827 - 8 V N 117.835 - 9 T HN 8.508 - 9 T HA 4.289 - 9 T C 174.890 - 9 T CA 60.854 - 9 T CB 71.285 - 9 T N 115.039 - 10 R HN 8.970 - 10 R HA 3.546 - 10 R C 178.000 - 10 R CA 60.930 - 10 R CB 30.240 - 10 R CG 27.314 - 10 R N 122.689 - 11 H HN 8.620 - 11 H HA 4.318 - 11 H C 178.160 - 11 H CA 59.806 - 11 H CB 30.392 - 11 H N 117.162 - 12 Q HN 7.944 - 12 Q HA 3.824 - 12 Q C 179.511 - 12 Q CA 59.201 - 12 Q CB 28.945 - 12 Q CG 34.908 - 12 Q N 119.284 - 13 A HN 8.563 - 13 A HA 3.777 - 13 A C 178.410 - 13 A CA 54.958 - 13 A CB 18.610 - 13 A N 123.013 - 14 E HN 8.235 - 14 E HA 3.718 - 14 E C 178.019 - 14 E CA 60.515 - 14 E CB 28.718 - 14 E CG 37.322 - 14 E N 116.556 - 15 C HN 7.811 - 15 C HA 4.025 - 15 C C 176.592 - 15 C CA 63.574 - 15 C CB 26.450 - 15 C N 115.630 - 16 A HN 7.700 - 16 A HA 4.039 - 16 A C 179.456 - 16 A CA 55.404 - 16 A CB 17.624 - 16 A N 122.404 - 17 L HN 8.063 - 17 L HA 3.697 - 17 L C 179.701 - 17 L CA 57.936 - 17 L CB 41.326 - 17 L CG 26.542 - 17 L N 117.448 - 18 N HN 8.390 - 18 N HA 4.336 - 18 N C 177.794 - 18 N CA 55.277 - 18 N CB 37.409 - 18 N N 117.440 - 19 E HN 8.236 - 19 E HA 4.166 - 19 E C 178.427 - 19 E CA 58.923 - 19 E CB 30.635 - 19 E CG 36.626 - 19 E N 119.518 - 20 R HN 7.876 - 20 R HA 4.724 - 20 R C 176.495 - 20 R CA 55.879 - 20 R CB 32.635 - 20 R CG 27.077 - 20 R N 112.993 - 21 G HN 7.791 - 21 G HA2 3.450 - 21 G HA3 4.677 - 21 G C 173.659 - 21 G CA 45.468 - 21 G N 109.744 - 22 V HN 8.930 - 22 V HA 4.450 - 22 V C 174.914 - 22 V CA 59.645 - 22 V CB 34.484 - 22 V N 119.885 - 23 E HN 8.410 - 23 E HA 4.228 - 23 E C 177.819 - 23 E CA 59.505 - 23 E CB 36.371 - 23 E CG 36.371 - 23 E N 121.562 - 24 G HN 8.584 - 24 G HA2 4.456 - 24 G HA3 3.800 - 24 G C 174.082 - 24 G CA 45.484 - 24 G N 115.579 - 25 D HN 8.600 - 25 D HA 6.192 - 25 D C 176.463 - 25 D CA 53.940 - 25 D CB 41.487 - 25 D N 125.181 - 26 F HN 8.405 - 26 F HA 6.063 - 26 F C 172.125 - 26 F CA 55.039 - 26 F CB 45.206 - 26 F N 115.392 - 27 L HN 9.009 - 27 L HA 4.935 - 27 L C 174.404 - 27 L CA 54.043 - 27 L CB 45.895 - 27 L CG 25.254 - 27 L N 115.619 - 28 I HN 9.363 - 28 I HA 5.475 - 28 I C 173.725 - 28 I CA 60.600 - 28 I CB 38.645 - 28 I N 121.599 - 29 R HN 9.255 - 29 R HA 5.596 - 29 R C 174.223 - 29 R CA 52.504 - 29 R CB 34.724 - 29 R CG 26.582 - 29 R N 124.431 - 30 D HN 8.480 - 30 D HA 4.756 - 30 D C 176.105 - 30 D CA 54.706 - 30 D CB 40.424 - 30 D N 123.621 - 31 S HN 7.857 - 31 S HA 4.490 - 31 S C 175.846 - 31 S CA 57.539 - 31 S CB 63.785 - 31 S N 116.602 - 32 E HN 9.536 - 32 E HA 4.184 - 32 E C 177.731 - 32 E CA 58.178 - 32 E CB 30.495 - 32 E CG 37.061 - 32 E N 128.349 - 33 S HN 8.267 - 33 S HA 4.357 - 33 S C 174.957 - 33 S CA 59.493 - 33 S CB 63.841 - 33 S N 113.400 - 34 S HN 7.355 - 34 S HA 4.946 - 34 S CA 54.676 - 34 S CB 64.010 - 34 S N 117.189 - 35 P HA 4.206 - 35 P C 176.737 - 35 P CA 62.580 - 35 P CB 32.113 - 35 P CG 26.983 - 36 S HN 8.000 - 36 S HA 4.408 - 36 S C 172.576 - 36 S CA 59.880 - 36 S CB 63.707 - 36 S N 112.931 - 37 D HN 7.382 - 37 D HA 5.320 - 37 D C 175.158 - 37 D CA 53.639 - 37 D CB 43.136 - 37 D N 120.078 - 38 F HN 8.911 - 38 F HA 5.439 - 38 F C 175.076 - 38 F CA 56.733 - 38 F CB 44.099 - 38 F N 117.215 - 39 S HN 9.440 - 39 S HA 5.669 - 39 S C 173.354 - 39 S CA 57.863 - 39 S CB 66.091 - 39 S N 116.138 - 40 V HN 9.301 - 40 V HA 4.822 - 40 V C 175.856 - 40 V CA 60.992 - 40 V CB 33.395 - 40 V N 125.498 - 41 S HN 9.344 - 41 S HA 5.347 - 41 S C 171.284 - 41 S CA 58.582 - 41 S CB 65.354 - 41 S N 124.965 - 42 L HN 8.940 - 42 L HA 5.105 - 42 L C 174.408 - 42 L CA 53.138 - 42 L CB 48.805 - 42 L CG 27.480 - 42 L N 127.206 - 43 K HN 8.826 - 43 K HA 4.801 - 43 K C 174.913 - 43 K CA 55.824 - 43 K CB 32.671 - 43 K CG 25.313 - 43 K N 122.025 - 44 A HN 8.410 - 44 A HA 4.856 - 44 A C 175.670 - 44 A CA 50.972 - 44 A CB 22.005 - 44 A N 133.578 - 45 S HN 9.140 - 45 S HA 4.170 - 45 S C 175.909 - 45 S CA 59.084 - 45 S CB 62.387 - 45 S N 118.048 - 46 G HN 8.844 - 46 G HA2 4.054 - 46 G HA3 3.470 - 46 G C 173.448 - 46 G CA 46.094 - 46 G N 113.361 - 47 K HN 7.456 - 47 K HA 4.467 - 47 K C 174.075 - 47 K CA 55.142 - 47 K CB 34.625 - 47 K CG 23.977 - 47 K N 120.210 - 48 N HN 8.505 - 48 N HA 5.158 - 48 N C 174.487 - 48 N CA 53.088 - 48 N CB 39.186 - 48 N N 118.670 - 49 K HN 8.540 - 49 K HA 4.263 - 49 K C 173.294 - 49 K CA 53.856 - 49 K CB 36.045 - 49 K CG 24.319 - 49 K N 120.943 - 50 H HN 7.745 - 50 H HA 5.521 - 50 H C 175.225 - 50 H CA 54.047 - 50 H CB 33.660 - 50 H N 118.447 - 51 F HN 9.380 - 51 F HA 4.852 - 51 F C 174.754 - 51 F CA 56.264 - 51 F CB 41.568 - 51 F N 122.155 - 52 K HN 8.664 - 52 K HA 4.769 - 52 K C 175.655 - 52 K CA 57.187 - 52 K CB 32.955 - 52 K CG 24.535 - 52 K N 125.518 - 53 V HN 8.896 - 53 V HA 4.694 - 53 V C 175.122 - 53 V CA 60.938 - 53 V CB 34.500 - 53 V N 126.291 - 54 Q HN 8.709 - 54 Q HA 5.002 - 54 Q C 174.964 - 54 Q CA 54.608 - 54 Q CB 32.820 - 54 Q CG 34.819 - 54 Q N 125.183 - 55 L HN 8.728 - 55 L HA 4.890 - 55 L C 176.022 - 55 L CA 54.471 - 55 L CB 42.264 - 55 L CG 27.363 - 55 L N 128.134 - 56 V HN 8.844 - 56 V HA 4.188 - 56 V C 175.341 - 56 V CA 61.291 - 56 V CB 34.350 - 56 V N 129.781 - 57 D HN 9.082 - 57 D HA 4.140 - 57 D C 171.561 - 57 D CA 55.780 - 57 D CB 39.366 - 57 D N 127.343 - 58 N HN 8.398 - 58 N HA 4.086 - 58 N C 173.629 - 58 N CA 54.886 - 58 N CB 38.338 - 58 N N 108.575 - 59 V HN 7.706 - 59 V HA 4.455 - 59 V C 173.403 - 59 V CA 60.461 - 59 V CB 34.755 - 59 V N 117.127 - 60 Y HN 8.864 - 60 Y HA 4.753 - 60 Y C 176.154 - 60 Y CA 58.500 - 60 Y CB 38.934 - 60 Y N 122.342 - 61 C HN 9.441 - 61 C HA 5.424 - 61 C C 174.292 - 61 C CA 58.372 - 61 C CB 30.297 - 61 C N 122.315 - 62 I HN 8.226 - 62 I HA 4.763 - 62 I C 174.967 - 62 I CA 59.950 - 62 I CB 39.760 - 62 I N 123.716 - 63 G HN 9.010 - 63 G HA2 3.846 - 63 G HA3 3.728 - 63 G CA 47.270 - 63 G N 117.715 - 66 R HN 7.660 - 66 R HA 5.031 - 66 R C 175.243 - 66 R CA 54.694 - 66 R CB 33.306 - 66 R CG 27.318 - 66 R N 121.137 - 67 F HN 9.212 - 67 F HA 4.830 - 67 F C 175.482 - 67 F CA 56.873 - 67 F CB 43.423 - 67 F N 120.240 - 68 H HN 9.575 - 68 H HA 4.701 - 68 H C 175.226 - 68 H CA 59.379 - 68 H CB 30.054 - 68 H N 120.708 - 69 T HN 7.298 - 69 T HA 4.832 - 69 T C 174.103 - 69 T CA 58.956 - 69 T CB 73.581 - 69 T N 103.516 - 70 M HN 8.600 - 70 M HA 3.787 - 70 M C 177.599 - 70 M CA 56.078 - 70 M CB 32.736 - 70 M CG 31.067 - 70 M N 120.896 - 71 D HN 7.930 - 71 D HA 4.262 - 71 D C 178.149 - 71 D CA 57.285 - 71 D CB 40.656 - 71 D N 117.018 - 72 E HN 7.693 - 72 E HA 3.902 - 72 E C 178.174 - 72 E CA 58.961 - 72 E CB 30.887 - 72 E CG 37.264 - 72 E N 118.960 - 73 L HN 6.585 - 73 L HA 2.026 - 73 L C 177.147 - 73 L CA 58.918 - 73 L CB 41.872 - 73 L CG 29.346 - 73 L N 123.514 - 74 V HN 7.600 - 74 V HA 2.836 - 74 V C 176.969 - 74 V CA 66.421 - 74 V CB 31.389 - 74 V N 118.940 - 75 E HN 7.535 - 75 E HA 3.813 - 75 E C 179.797 - 75 E CA 58.709 - 75 E CB 29.284 - 75 E CG 36.045 - 75 E N 115.173 - 76 H HN 7.821 - 76 H HA 4.076 - 76 H C 178.310 - 76 H CA 60.252 - 76 H CB 30.718 - 76 H N 119.015 - 77 Y HN 7.269 - 77 Y HA 5.430 - 77 Y C 174.825 - 77 Y CA 60.187 - 77 Y CB 37.067 - 77 Y N 115.173 - 78 K HN 7.062 - 78 K HA 4.996 - 78 K C 178.890 - 78 K CA 57.587 - 78 K CB 33.973 - 78 K CG 25.073 - 78 K N 116.851 - 79 K HN 6.997 - 79 K HA 4.331 - 79 K C 174.597 - 79 K CA 55.912 - 79 K CB 34.531 - 79 K CG 24.793 - 79 K N 115.912 - 80 A HN 8.021 - 80 A HA 4.852 - 80 A CA 48.767 - 80 A CB 19.270 - 80 A N 127.057 - 81 P HA 3.706 - 81 P C 178.288 - 81 P CA 62.600 - 81 P CB 31.494 - 81 P CG 27.557 - 82 I HN 8.320 - 82 I HA 3.942 - 82 I C 173.049 - 82 I CA 60.995 - 82 I CB 39.759 - 82 I N 124.258 - 83 F HN 7.057 - 83 F HA 4.535 - 83 F C 172.549 - 83 F CA 57.754 - 83 F CB 43.601 - 83 F N 120.766 - 89 E HN 7.728 - 89 E HA 4.561 - 89 E C 175.754 - 89 E CA 56.695 - 89 E CB 29.873 - 89 E CG 36.342 - 89 E N 120.738 - 90 K HN 8.542 - 90 K HA 4.696 - 90 K C 174.694 - 90 K CA 56.308 - 90 K CB 34.856 - 90 K CG 25.505 - 90 K N 126.287 - 91 L HN 8.449 - 91 L HA 4.783 - 91 L C 174.584 - 91 L CA 53.897 - 91 L CB 43.476 - 91 L CG 27.271 - 91 L N 121.956 - 92 Y HN 7.966 - 92 Y HA 4.638 - 92 Y C 175.588 - 92 Y CA 56.370 - 92 Y CB 41.698 - 92 Y N 119.638 - 93 L HN 7.968 - 93 L HA 4.006 - 93 L C 176.392 - 93 L CA 54.682 - 93 L CB 38.545 - 93 L CG 25.930 - 93 L N 117.988 - 94 V HN 8.446 - 94 V HA 4.092 - 94 V C 176.371 - 94 V CA 65.527 - 94 V CB 32.441 - 94 V N 122.886 - 95 R HN 7.547 - 95 R HA 4.664 - 95 R C 172.440 - 95 R CA 55.109 - 95 R CB 33.846 - 95 R CG 25.856 - 95 R N 118.430 - 96 A HN 8.417 - 96 A HA 3.504 - 96 A C 177.338 - 96 A CA 51.169 - 96 A CB 18.636 - 96 A N 126.961 - 97 L HN 8.330 - 97 L HA 3.942 - 97 L C 174.974 - 97 L CA 56.124 - 97 L CB 42.539 - 97 L CG 26.615 - 97 L N 124.018 - 98 Q HN 8.465 - 98 Q HA 4.195 - 98 Q CA 57.280 - 98 Q CB 30.566 - 98 Q N 135.448 - -S2 -3 0.804666875354 W -4 0.81705506154 Y -5 0.816550623009 Y -6 0.819559108461 G -7 0.784981091974 N -8 0.803672396967 V -9 0.820990606834 T -10 0.884781084316 R -11 0.903792114604 H -12 0.911193548169 Q -13 0.906874869206 A -14 0.909618592623 E -15 0.91122103764 C -16 0.90304935275 A -17 0.889763352257 L -18 0.868555345201 N -19 0.849253042086 E -20 0.837028890952 R -21 0.841523718716 G -22 0.849694887018 V -23 0.862865471967 E -24 0.88016532712 G -25 0.909641484083 D -26 0.931101804843 F -27 0.938120689682 L -28 0.928345804407 I -29 0.902728932716 R -30 0.852180491361 D -31 0.808071031614 S -32 0.790141494031 E -33 0.773515426917 S -34 0.768589540063 S -35 0.758436506191 P -36 0.789821882443 S -37 0.829176658027 D -38 0.87073618167 F -39 0.892029907929 S -40 0.90145319085 V -41 0.903126593102 S -42 0.899705618575 L -43 0.872240933947 K -44 0.844774753526 A -45 0.809959100634 S -46 0.788871540581 G -47 0.788357685354 K -48 0.806123740906 N -49 0.836295793915 K -50 0.840283256238 H -51 0.837004707716 F -52 0.833947759258 K -53 0.84650273143 V -54 0.850354636013 Q -55 0.860221470339 L -56 0.869108052053 V -57 0.890285906524 D -58 0.880310001038 N -59 0.857969791686 V -60 0.827765841714 Y -61 0.824289275421 C -62 0.829542725739 I -63 0.838599423521 G -66 0.836141000161 R -67 0.837054738988 F -68 0.847833799052 H -69 0.870797680267 T -70 0.884327186965 M -71 0.908165685177 D -72 0.919274714013 E -73 0.935577081486 L -74 0.935655029857 V -75 0.935073786771 E -76 0.92976851873 H -77 0.913677244076 Y -78 0.888080875918 K -79 0.853164588678 K -80 0.834886040171 A -81 0.832348218977 P -82 0.844231860665 I -83 0.858490768913 F -89 0.690410984341 E -90 0.763879875268 K -91 0.807408567071 L -92 0.804858958695 Y -93 0.817173463136 L -94 0.830232152826 V -95 0.857156199567 R -96 0.854876274819 A -97 0.848688507161 L -98 0.84217557971 Q - -pH -6.80 diff --git a/train_model/shifts/6578.tab b/train_model/shifts/6578.tab deleted file mode 100644 index 25c4617..0000000 --- a/train_model/shifts/6578.tab +++ /dev/null @@ -1,1161 +0,0 @@ - -DATA SEQUENCE MSQSNRELVV DFLSYKLSQK GYSWSQFSDV EENRTEAPEG TESEAVKQAL -DATA SEQUENCE REAGDEFELR YRRAFSDLTS QLHITPGTAY QSFEQVVNEL FRDGVNWGRI -DATA SEQUENCE VAFFSFGGAL CVESVDKKMQ VLVSRIAAWM ATYLNDHLEP WIQENGGWDT -DATA SEQUENCE FVELYGNNAA AESRKGQERL E - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M HN 8.377 - 1 M HA 4.542 - 1 M C 176.592 - 1 M CA 55.531 - 1 M CB 32.139 - 1 M CG 32.837 - 1 M N 120.365 - 2 S HN 7.820 - 2 S HA 4.064 - 2 S C 175.725 - 2 S CA 60.602 - 2 S CB 63.927 - 2 S N 116.272 - 3 Q HN 8.499 - 3 Q C 177.633 - 3 Q CA 56.633 - 3 Q CB 28.499 - 3 Q N 123.576 - 4 S HN 8.389 - 4 S HA 4.400 - 4 S CA 59.323 - 4 S CB 63.415 - 4 S N 117.153 - 5 N HN 8.541 - 5 N HA 4.812 - 5 N C 177.218 - 5 N CA 55.782 - 5 N CB 37.941 - 5 N N 122.163 - 6 R HN 8.032 - 6 R HA 4.073 - 6 R C 177.320 - 6 R CA 59.285 - 6 R CB 29.091 - 6 R N 120.621 - 7 E HN 8.076 - 7 E HA 3.922 - 7 E CA 58.971 - 7 E CB 28.991 - 7 E N 118.566 - 8 L HN 7.840 - 8 L HA 3.925 - 8 L C 178.410 - 8 L CA 58.300 - 8 L CB 42.185 - 8 L CG 26.327 - 8 L N 120.750 - 9 V HN 7.578 - 9 V HA 3.731 - 9 V C 177.065 - 9 V CA 67.763 - 9 V CB 32.466 - 9 V N 118.052 - 10 V HN 8.385 - 10 V HA 2.825 - 10 V C 176.604 - 10 V CA 66.996 - 10 V CB 31.187 - 10 V N 118.309 - 11 D HN 8.268 - 11 D HA 4.112 - 11 D C 177.474 - 11 D CA 58.508 - 11 D CB 42.901 - 11 D N 121.906 - 12 F HN 8.165 - 12 F HA 3.992 - 12 F C 178.000 - 12 F CA 62.910 - 12 F CB 39.735 - 12 F N 121.007 - 13 L HN 8.863 - 13 L HA 4.125 - 13 L C 179.503 - 13 L CA 57.788 - 13 L CB 42.441 - 13 L N 117.539 - 14 S HN 8.572 - 14 S HA 4.334 - 14 S C 177.116 - 14 S CA 55.597 - 14 S N 114.713 - 15 Y HN 8.260 - 15 Y HA 4.392 - 15 Y C 178.154 - 15 Y CA 59.780 - 15 Y CB 37.391 - 15 Y N 125.432 - 16 K HN 8.198 - 16 K HA 3.830 - 16 K C 180.274 - 16 K CA 56.887 - 16 K CB 29.579 - 16 K N 120.621 - 17 L HN 8.699 - 17 L HA 4.082 - 17 L C 179.760 - 17 L CA 58.377 - 17 L CB 40.627 - 17 L CG 27.927 - 17 L N 119.465 - 18 S HN 8.390 - 18 S HA 4.727 - 18 S C 178.355 - 18 S CA 61.625 - 18 S CB 62.904 - 18 S N 117.924 - 19 Q HN 7.658 - 19 Q HA 4.085 - 19 Q C 177.115 - 19 Q CA 58.059 - 19 Q CB 28.376 - 19 Q N 123.447 - 20 K HN 7.232 - 20 K HA 4.452 - 20 K C 175.458 - 20 K CA 53.760 - 20 K CB 32.400 - 20 K CG 25.288 - 20 K N 117.153 - 21 G HN 7.540 - 21 G HA2 3.973 - 21 G HA3 3.665 - 21 G C 173.954 - 21 G CA 44.975 - 21 G N 105.978 - 22 Y HN 7.840 - 22 Y HA 5.176 - 22 Y C 174.947 - 22 Y CA 55.230 - 22 Y CB 41.162 - 22 Y N 120.365 - 23 S HN 8.632 - 23 S HA 5.017 - 23 S C 174.580 - 23 S CA 56.509 - 23 S CB 64.950 - 23 S N 115.226 - 24 W HN 9.048 - 24 W HA 4.356 - 24 W C 176.960 - 24 W CA 60.112 - 24 W CB 30.642 - 24 W N 128.329 - 25 S HN 8.285 - 25 S HA 4.023 - 25 S C 175.255 - 25 S CA 60.024 - 25 S CB 62.795 - 25 S N 111.630 - 26 Q HN 7.418 - 26 Q HA 3.905 - 26 Q C 176.233 - 26 Q CA 56.877 - 26 Q CB 28.026 - 26 Q CG 34.212 - 26 Q N 119.722 - 27 F HN 7.168 - 27 F HA 4.602 - 27 F C 174.677 - 27 F CA 56.340 - 27 F CB 40.054 - 27 F N 116.126 - 28 S HN 7.068 - 28 S HA 4.089 - 28 S C 173.590 - 28 S CA 57.276 - 28 S CB 63.927 - 28 S N 114.070 - 29 D HN 8.295 - 29 D HA 4.650 - 29 D C 176.218 - 29 D CA 53.856 - 29 D CB 40.853 - 29 D N 123.319 - 30 V HN 7.922 - 30 V HA 4.129 - 30 V C 176.094 - 30 V CA 62.392 - 30 V CB 33.233 - 30 V N 119.851 - 31 E HN 8.491 - 31 E HA 4.317 - 31 E C 176.402 - 31 E CA 56.181 - 31 E CB 29.793 - 31 E CG 36.302 - 31 E N 125.374 - 32 E HN 8.400 - 32 E HA 4.295 - 32 E C 176.078 - 32 E CA 56.288 - 32 E CB 29.969 - 32 E CG 35.747 - 32 E N 122.932 - 33 N HN 8.478 - 33 N HA 4.729 - 33 N C 174.899 - 33 N CA 53.031 - 33 N CB 38.672 - 33 N N 120.236 - 34 R HN 8.187 - 34 R HA 4.492 - 34 R C 176.384 - 34 R CA 55.773 - 34 R CB 30.397 - 34 R N 122.291 - 35 T HN 8.257 - 35 T HA 4.425 - 35 T C 174.327 - 35 T CA 62.136 - 35 T CB 69.810 - 35 T N 116.639 - 36 E HN 8.361 - 36 E HA 4.399 - 36 E C 175.561 - 36 E CA 55.988 - 36 E CB 29.937 - 36 E CG 36.067 - 36 E N 123.704 - 37 A HN 8.268 - 37 A HA 4.651 - 37 A CA 50.370 - 37 A CB 18.398 - 37 A N 126.787 - 38 P HA 4.492 - 38 P CA 62.817 - 38 P CB 31.717 - 38 P CG 27.447 - 39 E HN 8.572 - 39 E HA 4.360 - 39 E C 177.053 - 39 E CA 56.521 - 39 E CB 29.907 - 39 E N 121.649 - 40 G HN 8.486 - 40 G HA2 4.072 - 40 G HA3 4.048 - 40 G C 174.534 - 40 G CA 45.198 - 40 G N 110.731 - 41 T HN 8.163 - 41 T HA 4.465 - 41 T C 175.501 - 41 T CA 61.978 - 41 T CB 69.863 - 41 T N 113.685 - 42 E HN 8.839 - 42 E HA 4.414 - 42 E C 177.167 - 42 E CA 57.288 - 42 E CB 29.153 - 42 E CG 36.075 - 42 E N 123.704 - 43 S HN 8.456 - 43 S HA 4.444 - 43 S C 175.674 - 43 S CA 58.664 - 43 S CB 63.668 - 43 S N 115.869 - 44 E HN 8.242 - 44 E C 177.899 - 44 E CA 55.960 - 44 E CB 29.100 - 44 E N 123.447 - 45 A HN 8.160 - 45 A HA 4.160 - 45 A C 180.574 - 45 A CA 54.974 - 45 A CB 18.398 - 45 A N 121.392 - 46 V HN 7.477 - 46 V HA 3.518 - 46 V C 176.653 - 46 V CA 66.229 - 46 V CB 31.698 - 46 V N 119.465 - 47 K HN 7.415 - 47 K HA 3.722 - 47 K C 178.881 - 47 K CA 59.416 - 47 K CB 31.920 - 47 K N 118.309 - 48 Q HN 8.102 - 48 Q HA 3.780 - 48 Q C 177.423 - 48 Q CA 58.494 - 48 Q CB 27.910 - 48 Q CG 33.107 - 48 Q N 116.768 - 49 A HN 7.788 - 49 A HA 4.379 - 49 A C 179.438 - 49 A CA 54.691 - 49 A CB 19.165 - 49 A N 121.007 - 50 L HN 8.417 - 50 L HA 4.208 - 50 L C 179.244 - 50 L CA 58.555 - 50 L CB 42.185 - 50 L CG 26.839 - 50 L N 120.365 - 51 R HN 8.080 - 51 R C 178.363 - 51 R CA 60.207 - 51 R CB 30.271 - 51 R N 118.823 - 52 E HN 8.026 - 52 E HA 4.243 - 52 E C 180.373 - 52 E CA 58.971 - 52 E CB 29.238 - 52 E N 116.768 - 53 A HN 8.922 - 53 A HA 4.442 - 53 A C 179.649 - 53 A CA 55.486 - 53 A CB 19.165 - 53 A N 124.603 - 54 G HN 9.062 - 54 G HA2 3.885 - 54 G HA3 3.880 - 54 G C 175.867 - 54 G CA 46.567 - 54 G N 106.877 - 55 D HN 8.466 - 55 D HA 4.341 - 55 D C 176.756 - 55 D CA 57.396 - 55 D CB 38.792 - 55 D N 122.677 - 56 E HN 8.082 - 56 E HA 4.322 - 56 E C 177.846 - 56 E CA 58.587 - 56 E CB 28.872 - 56 E CG 35.265 - 56 E N 121.778 - 57 F HN 9.010 - 57 F HA 3.602 - 57 F C 175.462 - 57 F CA 62.807 - 57 F CB 39.807 - 57 F N 123.704 - 58 E HN 8.470 - 58 E HA 3.870 - 58 E C 177.382 - 58 E CA 58.627 - 58 E CB 29.312 - 58 E N 117.432 - 59 L HN 7.589 - 59 L HA 4.002 - 59 L C 179.853 - 59 L CA 57.417 - 59 L CB 41.855 - 59 L CG 26.897 - 59 L N 118.566 - 60 R HN 7.990 - 60 R HA 3.854 - 60 R C 177.939 - 60 R CA 58.487 - 60 R CB 30.660 - 60 R CG 26.357 - 60 R N 118.562 - 61 Y HN 7.810 - 61 Y HA 4.842 - 61 Y C 175.977 - 61 Y CA 56.017 - 61 Y CB 36.537 - 61 Y N 118.822 - 62 R HN 6.837 - 62 R HA 4.348 - 62 R CA 59.617 - 62 R CB 30.007 - 62 R N 121.002 - 63 R HN 8.660 - 63 R HA 4.836 - 63 R C 177.890 - 63 R CA 58.147 - 63 R CB 28.647 - 63 R N 118.302 - 64 A HN 7.990 - 64 A HA 4.332 - 64 A C 177.743 - 64 A CA 53.067 - 64 A CB 17.407 - 64 A N 121.132 - 65 F HN 7.740 - 65 F HA 4.933 - 65 F C 174.629 - 65 F CA 56.627 - 65 F CB 39.847 - 65 F N 116.122 - 66 S HN 7.170 - 66 S HA 4.642 - 66 S N 115.482 - 68 L HA 3.812 - 68 L C 179.765 - 68 L CA 58.187 - 68 L CB 43.077 - 69 T HN 9.380 - 69 T HA 3.702 - 69 T C 177.474 - 69 T CA 66.670 - 69 T CB 68.004 - 69 T N 112.912 - 70 S HN 7.448 - 70 S HA 4.419 - 70 S CA 60.329 - 70 S CB 62.554 - 70 S N 116.768 - 71 Q HN 8.010 - 71 Q HA 3.862 - 71 Q N 120.902 - 72 L HN 7.750 - 72 L HA 4.312 - 72 L C 176.239 - 72 L CA 53.273 - 72 L CB 41.697 - 72 L N 112.652 - 73 H HN 7.514 - 73 H HA 4.165 - 73 H C 175.087 - 73 H CA 56.047 - 73 H CB 34.727 - 73 H N 119.851 - 74 I HN 7.976 - 74 I HA 3.929 - 74 I C 175.461 - 74 I CA 61.113 - 74 I CB 37.070 - 74 I N 118.823 - 75 T HN 7.307 - 75 T HA 4.961 - 75 T CA 59.067 - 75 T CB 70.577 - 75 T N 116.896 - 76 P HA 4.402 - 76 P CA 66.807 - 76 P CB 28.767 - 77 G C 175.302 - 77 G CA 45.693 - 78 T HN 7.563 - 78 T HA 4.890 - 78 T C 175.506 - 78 T CA 61.237 - 78 T CB 69.967 - 78 T N 109.061 - 79 A HN 7.739 - 79 A HA 4.101 - 79 A C 177.839 - 79 A CA 56.096 - 79 A CB 19.584 - 79 A N 126.016 - 80 Y HN 8.833 - 80 Y HA 2.912 - 80 Y C 175.608 - 80 Y CA 61.061 - 80 Y CB 36.579 - 80 Y N 118.181 - 81 Q HN 7.983 - 81 Q HA 3.832 - 81 Q CA 58.896 - 81 Q CB 27.632 - 81 Q CG 34.997 - 81 Q N 118.052 - 84 E HN 8.600 - 84 E HA 3.542 - 84 E C 177.889 - 84 E CA 58.547 - 84 E CB 29.867 - 84 E CG 36.367 - 84 E N 118.462 - 85 Q HN 7.680 - 85 Q HA 4.042 - 85 Q C 178.988 - 85 Q CA 57.757 - 85 Q CB 28.317 - 85 Q N 116.922 - 86 V HN 7.910 - 86 V HA 3.302 - 86 V C 177.742 - 86 V CA 66.847 - 86 V CB 30.927 - 86 V N 119.722 - 87 V HN 7.866 - 87 V HA 3.304 - 87 V C 176.914 - 87 V CA 66.740 - 87 V CB 31.207 - 87 V N 116.892 - 88 N HN 8.280 - 88 N HA 4.352 - 88 N C 178.462 - 88 N CA 54.857 - 88 N CB 37.377 - 88 N N 117.272 - 89 E HN 7.240 - 89 E HA 3.330 - 89 E C 179.180 - 89 E CA 57.547 - 89 E CB 29.049 - 89 E N 118.302 - 90 L HN 8.456 - 90 L HA 3.703 - 90 L C 174.421 - 90 L CA 57.707 - 90 L CG 26.357 - 90 L N 125.752 - 91 F HN 6.879 - 91 F HA 5.148 - 91 F C 178.195 - 91 F CA 55.997 - 91 F CB 37.831 - 91 F N 108.419 - 92 R HN 7.224 - 92 R CA 59.332 - 92 R CB 29.948 - 92 R N 122.548 - 93 D C 175.637 - 93 D CA 52.229 - 93 D CB 39.565 - 94 G HN 7.303 - 94 G HA2 4.528 - 94 G HA3 3.716 - 94 G C 171.516 - 94 G CA 44.317 - 94 G N 107.134 - 95 V HN 8.022 - 95 V HA 3.771 - 95 V C 174.211 - 95 V CA 61.369 - 95 V CB 33.745 - 95 V N 119.208 - 96 N HN 6.243 - 96 N HA 4.246 - 96 N C 175.565 - 96 N CA 52.233 - 96 N CB 39.962 - 96 N N 115.483 - 97 W HN 8.816 - 97 W C 178.976 - 97 W CA 60.662 - 97 W CB 31.487 - 97 W N 117.153 - 98 G HN 8.825 - 98 G HA2 4.190 - 98 G HA3 4.080 - 98 G CA 47.577 - 98 G N 106.749 - 99 R HN 8.100 - 99 R HA 4.273 - 99 R CA 57.847 - 99 R CB 31.117 - 99 R N 122.162 - 100 I HN 7.520 - 100 I HA 3.995 - 100 I C 177.381 - 100 I CA 67.252 - 100 I CB 37.581 - 100 I N 118.302 - 101 V HN 7.980 - 101 V HA 3.528 - 101 V CA 68.275 - 101 V CB 31.698 - 101 V N 121.642 - 102 A HN 8.070 - 102 A HA 3.182 - 102 A CA 54.977 - 102 A CB 19.507 - 102 A N 123.312 - 103 F HN 8.070 - 103 F HA 4.032 - 103 F CA 60.627 - 103 F N 119.842 - 104 F HN 7.920 - 104 F HA 3.532 - 104 F CA 63.007 - 104 F CB 36.887 - 104 F N 119.722 - 105 S HN 8.790 - 105 S HA 4.732 - 105 S C 176.914 - 105 S N 117.052 - 106 F HN 9.410 - 106 F HA 4.552 - 106 F C 175.829 - 106 F CA 60.614 - 106 F CB 39.001 - 106 F N 124.212 - 107 G HN 8.017 - 107 G HA2 3.439 - 107 G HA3 3.197 - 107 G C 176.238 - 107 G CA 47.513 - 107 G N 106.877 - 108 G HN 9.106 - 108 G HA2 4.250 - 108 G HA3 3.774 - 108 G C 174.123 - 108 G CA 47.315 - 108 G N 107.776 - 109 A HN 8.215 - 109 A HA 4.332 - 109 A CA 54.508 - 109 A CB 18.909 - 109 A N 125.117 - 110 L HN 8.370 - 110 L HA 3.832 - 110 L C 179.343 - 110 L CA 57.111 - 110 L CB 42.007 - 110 L CG 25.537 - 110 L N 119.492 - 111 C HN 8.240 - 111 C HA 3.776 - 111 C C 176.500 - 111 C CA 64.407 - 111 C CB 26.508 - 111 C N 119.594 - 112 V HN 7.963 - 112 V HA 3.461 - 112 V C 177.895 - 112 V CA 66.996 - 112 V CB 31.698 - 112 V N 118.052 - 113 E HN 8.309 - 113 E HA 4.192 - 113 E C 178.514 - 113 E CA 59.141 - 113 E CB 29.328 - 113 E CG 36.337 - 113 E N 119.594 - 114 S HN 7.890 - 114 S HA 3.892 - 114 S C 175.515 - 114 S CA 63.392 - 114 S CB 61.852 - 114 S N 114.713 - 115 V HN 7.140 - 115 V HA 3.195 - 115 V C 178.926 - 115 V CA 66.485 - 115 V CB 31.443 - 115 V N 121.264 - 116 D HN 7.901 - 116 D HA 4.489 - 116 D C 177.741 - 116 D CA 57.021 - 116 D CB 41.282 - 116 D N 121.906 - 117 K HN 7.857 - 117 K HA 4.534 - 117 K C 175.157 - 117 K CA 54.525 - 117 K CB 30.653 - 117 K CG 25.288 - 117 K N 116.126 - 118 K HN 7.788 - 118 K HA 4.105 - 118 K C 176.070 - 118 K CA 57.643 - 118 K CB 37.147 - 118 K CG 26.053 - 118 K N 113.814 - 119 M HN 8.745 - 119 M HA 4.895 - 119 M C 176.808 - 119 M CA 53.693 - 119 M CB 32.884 - 119 M CG 33.377 - 119 M N 119.594 - 120 Q HN 8.801 - 120 Q HA 3.502 - 120 Q C 177.110 - 120 Q CA 59.476 - 120 Q CB 27.169 - 120 Q CG 33.916 - 120 Q N 119.594 - 121 V HN 7.886 - 121 V HA 4.121 - 121 V C 175.511 - 121 V CA 63.577 - 121 V CB 31.443 - 121 V N 118.952 - 122 L HN 8.032 - 122 L HA 3.912 - 122 L C 177.892 - 122 L CA 55.614 - 122 L CB 41.728 - 122 L N 116.639 - 123 V HN 7.371 - 123 V HA 3.390 - 123 V CA 68.019 - 123 V CB 30.931 - 123 V N 120.236 - 124 S HN 8.463 - 124 S HA 3.956 - 124 S C 177.330 - 124 S CA 60.667 - 124 S CB 62.207 - 124 S N 110.859 - 125 R HN 6.530 - 125 R HA 3.662 - 125 R C 175.087 - 125 R CA 58.027 - 125 R CB 29.327 - 125 R CG 26.897 - 125 R N 122.282 - 126 I HN 8.079 - 126 I HA 2.725 - 126 I C 177.897 - 126 I CA 64.950 - 126 I CB 37.837 - 126 I N 118.695 - 127 A HN 7.270 - 127 A HA 3.888 - 127 A C 179.145 - 127 A CA 54.681 - 127 A CB 18.216 - 127 A N 118.823 - 128 A HA 4.229 - 128 A C 180.796 - 128 A CA 55.230 - 128 A CB 17.630 - 128 A N 121.007 - 129 W HN 8.910 - 129 W HA 4.783 - 129 W CA 57.700 - 129 W CB 28.685 - 129 W N 122.291 - 130 M HN 9.030 - 130 M CA 57.464 - 130 M CB 28.982 - 130 M N 118.462 - 131 A HN 8.512 - 131 A HA 4.108 - 131 A C 179.182 - 131 A CA 56.253 - 131 A CB 17.630 - 131 A N 122.163 - 132 T HN 8.656 - 132 T HA 4.102 - 132 T C 174.954 - 132 T CA 66.738 - 132 T CB 69.114 - 132 T N 115.483 - 133 Y HN 8.164 - 133 Y HA 4.205 - 133 Y C 178.985 - 133 Y CA 63.257 - 133 Y CB 38.792 - 133 Y N 123.447 - 134 L HN 8.739 - 134 L HA 3.924 - 134 L C 176.921 - 134 L CA 59.258 - 134 L CB 42.144 - 134 L CG 27.987 - 134 L N 119.851 - 135 N HN 8.388 - 135 N HA 4.412 - 135 N C 176.177 - 135 N CA 56.619 - 135 N CB 39.413 - 135 N N 117.153 - 136 D HN 8.498 - 136 D HA 4.419 - 136 D C 177.368 - 136 D CA 55.984 - 136 D CB 40.253 - 136 D N 115.612 - 137 H HN 7.910 - 137 H HA 4.622 - 137 H C 175.761 - 137 H CA 56.297 - 137 H CB 30.717 - 137 H N 114.062 - 138 L HN 7.180 - 138 L HA 4.487 - 138 L C 176.865 - 138 L CA 55.687 - 138 L CB 42.307 - 138 L CG 26.327 - 138 L N 118.302 - 139 E HN 8.680 - 139 E HA 4.305 - 139 E CA 60.467 - 139 E CB 26.897 - 139 E N 122.162 - 140 P HA 4.252 - 140 P C 179.186 - 140 P CA 66.038 - 140 P CB 30.140 - 140 P CG 28.523 - 141 W HN 7.063 - 141 W HA 3.917 - 141 W C 179.287 - 141 W CA 61.660 - 141 W CB 28.656 - 141 W N 118.438 - 142 I HN 8.432 - 142 I HA 2.930 - 142 I C 178.986 - 142 I CA 66.229 - 142 I CB 38.349 - 142 I N 123.447 - 143 Q HN 8.544 - 143 Q HA 4.194 - 143 Q C 179.244 - 143 Q CA 58.160 - 143 Q CB 27.582 - 143 Q N 117.410 - 144 E HN 7.493 - 144 E HA 4.183 - 144 E C 176.656 - 144 E CA 57.353 - 144 E CB 29.287 - 144 E N 119.722 - 145 N HN 7.155 - 145 N HA 4.612 - 145 N C 173.805 - 145 N CA 53.371 - 145 N CB 38.587 - 145 N N 117.796 - 146 G HN 7.480 - 146 G HA2 4.483 - 146 G HA3 3.692 - 146 G C 175.823 - 146 G CA 45.288 - 146 G N 105.850 - 147 G HN 8.544 - 147 G HA2 3.930 - 147 G HA3 3.930 - 147 G C 173.337 - 147 G CA 44.176 - 147 G N 109.446 - 148 W HN 8.740 - 148 W HA 4.482 - 148 W C 178.664 - 148 W CA 60.381 - 148 W CB 29.935 - 148 W N 119.080 - 149 D HN 8.886 - 149 D HA 4.500 - 149 D C 179.398 - 149 D CA 57.453 - 149 D CB 40.186 - 149 D N 118.438 - 150 T HN 7.609 - 150 T HA 4.013 - 150 T C 175.100 - 150 T CA 66.229 - 150 T CB 68.275 - 150 T N 117.410 - 151 F HN 6.637 - 151 F HA 4.395 - 151 F C 176.366 - 151 F CA 61.313 - 151 F CB 37.674 - 151 F N 123.062 - 152 V HN 7.863 - 152 V HA 3.101 - 152 V C 178.415 - 152 V CA 66.740 - 152 V CB 31.954 - 152 V N 118.309 - 153 E HN 7.532 - 153 E HA 3.946 - 153 E C 178.053 - 153 E CA 58.809 - 153 E CB 29.248 - 153 E N 120.365 - 154 L HN 7.640 - 154 L HA 3.976 - 154 L C 178.160 - 154 L CA 57.021 - 154 L CB 43.464 - 154 L N 118.566 - 155 Y HN 8.028 - 155 Y HA 4.062 - 155 Y C 176.700 - 155 Y CA 58.998 - 155 Y CB 38.768 - 155 Y N 115.098 - 156 G HN 7.856 - 156 G HA2 4.050 - 156 G HA3 3.750 - 156 G C 173.901 - 156 G CA 44.964 - 156 G N 107.776 - 157 N HN 8.590 - 157 N HA 4.667 - 157 N C 175.520 - 157 N CA 53.437 - 157 N CB 38.257 - 157 N N 118.822 - 158 N HN 8.540 - 158 N HA 4.664 - 158 N C 175.563 - 158 N CA 53.577 - 158 N CB 38.657 - 158 N N 119.462 - 159 A HN 8.030 - 159 A HA 4.189 - 159 A C 178.722 - 159 A CA 53.677 - 159 A CB 18.657 - 159 A N 123.832 - 160 A HN 8.300 - 160 A C 178.465 - 160 A CA 53.677 - 160 A CB 18.417 - 160 A N 122.162 - 161 A HN 7.930 - 161 A C 179.130 - 161 A CA 53.444 - 161 A CB 18.666 - 161 A N 122.802 - 162 E HN 8.263 - 162 E HA 4.236 - 162 E CA 57.519 - 162 E CB 29.338 - 162 E N 119.208 - 163 S HN 8.094 - 163 S HA 4.581 - 163 S C 175.415 - 163 S CA 59.227 - 163 S CB 63.536 - 163 S N 115.869 - 164 R HN 7.894 - 164 R HA 4.267 - 164 R C 176.965 - 164 R CA 56.598 - 164 R CB 29.945 - 164 R N 122.548 - 165 K HN 8.101 - 165 K HA 4.302 - 165 K C 177.737 - 165 K CA 57.102 - 165 K CB 32.280 - 165 K N 121.521 - 166 G HN 8.375 - 166 G HA2 3.971 - 166 G HA3 2.367 - 166 G C 174.625 - 166 G CA 45.367 - 166 G N 109.703 - 167 Q HN 8.061 - 167 Q HA 5.198 - 167 Q C 176.397 - 167 Q CA 55.904 - 167 Q CB 28.984 - 167 Q N 120.365 - 168 E HN 8.460 - 168 E HA 4.312 - 168 E C 176.710 - 168 E CA 56.907 - 168 E CB 29.737 - 168 E N 122.282 - 169 R HN 8.210 - 169 R HA 4.815 - 169 R C 176.178 - 169 R CA 55.917 - 169 R CB 30.137 - 169 R N 121.642 - 170 L HN 8.120 - 170 L HA 4.332 - 170 L C 177.314 - 170 L CA 55.230 - 170 L CB 42.441 - 170 L CG 27.094 - 170 L N 123.572 - 171 E HN 8.300 - 171 E HA 4.334 - 171 E CA 55.327 - 171 E CB 29.867 - 171 E N 121.392 - -S2 -1 0.665475330763 M -2 0.688249193443 S -3 0.707718384505 Q -4 0.74238669546 S -5 0.772380427627 N -6 0.818725121034 R -7 0.857280887811 E -8 0.881978520577 L -9 0.905978307836 V -10 0.922059012819 V -11 0.923750807917 D -12 0.909523026431 F -13 0.882236701937 L -14 0.861036237822 S -15 0.853974258072 Y -16 0.866981127145 K -17 0.875884249788 L -18 0.877453053883 S -19 0.846547767951 Q -20 0.832289576007 K -21 0.814076743289 G -22 0.835571483065 Y -23 0.83953658415 S -24 0.83727826259 W -25 0.810432903194 S -26 0.79471124971 Q -27 0.790644273878 F -28 0.759545516355 S -29 0.64158837903 D -30 0.432852251734 V -31 0.294193339019 E -32 0.248878281047 E -33 0.293910265872 N -34 0.352682414611 R -35 0.380105659713 T -36 0.381881063296 E -37 0.40586569568 A -38 0.384472759389 P -39 0.34071140996 E -40 0.338879222846 G -41 0.384016667477 T -42 0.495208114402 E -43 0.587230978035 S -44 0.708793781852 E -45 0.817616395712 A -46 0.875998768363 V -47 0.894241723587 K -48 0.880686653506 Q -49 0.863174327534 A -50 0.859615905384 L -51 0.866969873366 R -52 0.867350713832 E -53 0.854197982708 A -54 0.841895762446 G -55 0.856423280513 D -56 0.870869440021 E -57 0.889434443247 F -58 0.880617977969 E -59 0.870572413525 L -60 0.855901086463 R -61 0.854993761992 Y -62 0.851435658808 R -63 0.844235922994 R -64 0.822717884912 A -65 0.82510004 F -66 0.840426336904 S -68 0.891489658799 L -69 0.893959346905 T -70 0.868696325915 S -71 0.85234604833 Q -72 0.827970728651 L -73 0.812043737118 H -74 0.790350412634 I -75 0.780281003114 T -76 0.77920173177 P -77 0.780107002908 G -78 0.810066550925 T -79 0.844709971204 A -80 0.888122982512 Y -81 0.891937505663 Q -84 0.89905946582 E -85 0.903643038629 Q -86 0.909484689145 V -87 0.912909241343 V -88 0.91095034453 N -89 0.912779453873 E -90 0.910179173928 L -91 0.903446827745 F -92 0.879570086026 R -93 0.849833685244 D -94 0.838236764435 G -95 0.842694245568 V -96 0.862314541748 N -97 0.864176350479 W -98 0.864928880551 G -99 0.868154263565 R -100 0.887458923701 I -101 0.901670261424 V -102 0.91346294904 A -103 0.91601918772 F -104 0.916640377021 F -105 0.902126398635 S -106 0.873457543966 F -107 0.843898070782 G -108 0.81413647533 G -109 0.824648840514 A -110 0.853527430419 L -111 0.899080524114 C -112 0.911968578035 V -113 0.913316386474 E -114 0.914491527022 S -115 0.915226344841 V -116 0.901957966271 D -117 0.873894742066 K -118 0.858666436523 K -119 0.843320932904 M -120 0.841383527924 Q -121 0.837360824558 V -122 0.859275465915 L -123 0.884982965579 V -124 0.907442294286 S -125 0.912476411073 R -126 0.914110531006 I -127 0.896954828497 A -128 0.874987881304 A -129 0.852100588101 W -130 0.854839283218 M -131 0.868897014968 A -132 0.885364762839 T -133 0.88795087482 Y -134 0.879497499687 L -135 0.86251408203 N -136 0.836487834296 D -137 0.824545437148 H -138 0.829238609904 L -139 0.863653918838 E -140 0.895382516184 P -141 0.920071431812 W -142 0.914146850024 I -143 0.879847557926 Q -144 0.832713145494 E -145 0.785631553648 N -146 0.774854523783 G -147 0.797709565556 G -148 0.846878124632 W -149 0.883293337812 D -150 0.896174127781 T -151 0.898309881082 F -152 0.898898156953 V -153 0.879792283131 E -154 0.822855317284 L -155 0.723745315302 Y -156 0.565543551608 G -157 0.489087473858 N -158 0.475331231028 N -159 0.55566269843 A -160 0.626015192956 A -161 0.658156594426 A -162 0.636973883898 E -163 0.583353311854 S -164 0.593863413307 R -165 0.635595765699 K -166 0.722156387893 G -167 0.721058001601 Q -168 0.624607229935 E -169 0.53617365556 R -170 0.395867548138 L -171 0.355262734507 E - -pH -7.00 diff --git a/train_model/shifts/6585.tab b/train_model/shifts/6585.tab deleted file mode 100644 index 3933508..0000000 --- a/train_model/shifts/6585.tab +++ /dev/null @@ -1,659 +0,0 @@ -REMARK SHIFT outlier: 32 F CB, SPARTA prediction error -8.9027 ppm - -DATA SEQUENCE STLKGALSVK FDVKCPADKF FSAFVEDTNR PFEKNGKTEI EAVDLVKKTM -DATA SEQUENCE TIQMSGSEIQ KYFKTLKGSI AVTPIGVGDG SHVVWTFHFE KVHKDIDDPH -DATA SEQUENCE SIIDESVKYF KKLDEAILNF KE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 T HA 4.578 - 2 T C 174.289 - 2 T CA 61.612 - 2 T CB 69.757 - 3 L HA 4.455 - 3 L HN 8.531 - 3 L C 176.783 - 3 L CA 55.861 - 3 L CB 42.323 - 3 L N 124.259 - 4 K HA 5.179 - 4 K HN 7.846 - 4 K C 176.178 - 4 K CA 55.209 - 4 K CB 35.040 - 4 K N 120.701 - 5 G HA2 3.544 - 5 G HN 7.705 - 5 G HA3 3.946 - 5 G C 169.934 - 5 G CA 45.132 - 5 G N 111.000 - 6 A HA 5.130 - 6 A HN 7.982 - 6 A C 176.485 - 6 A CA 50.894 - 6 A CB 22.015 - 6 A N 122.496 - 7 L HA 4.812 - 7 L HN 8.735 - 7 L C 174.224 - 7 L CA 54.306 - 7 L CB 47.016 - 7 L N 123.648 - 8 S HA 5.670 - 8 S HN 8.848 - 8 S C 173.345 - 8 S CA 56.716 - 8 S CB 66.550 - 8 S N 120.566 - 9 V HA 4.734 - 9 V HN 9.380 - 9 V C 171.764 - 9 V CA 60.359 - 9 V CB 36.062 - 9 V N 124.452 - 10 K HA 5.509 - 10 K HN 8.270 - 10 K C 175.540 - 10 K CA 54.282 - 10 K CB 35.199 - 10 K N 125.159 - 11 F HA 4.862 - 11 F HN 8.558 - 11 F C 171.021 - 11 F CA 56.245 - 11 F CB 39.769 - 11 F N 121.798 - 12 D HA 5.797 - 12 D HN 8.524 - 12 D C 176.292 - 12 D CA 52.554 - 12 D CB 43.067 - 12 D N 120.365 - 13 V HA 4.594 - 13 V HN 8.875 - 13 V C 176.354 - 13 V CA 59.036 - 13 V CB 33.633 - 13 V N 114.225 - 14 K HA 4.158 - 14 K HN 10.791 - 14 K C 178.383 - 14 K CA 58.199 - 14 K CB 33.579 - 14 K N 127.704 - 15 C HA 4.466 - 15 C HN 9.429 - 15 C CA 59.318 - 15 C CB 28.324 - 15 C N 123.034 - 16 P HA 4.608 - 16 P C 178.138 - 16 P CA 62.479 - 16 P CB 33.149 - 17 A HA 3.897 - 17 A HN 8.661 - 17 A C 179.233 - 17 A CA 56.237 - 17 A CB 19.132 - 17 A N 127.563 - 18 D HA 4.268 - 18 D HN 8.763 - 18 D C 178.743 - 18 D CA 57.022 - 18 D CB 39.368 - 18 D N 116.193 - 19 K HA 4.141 - 19 K HN 7.557 - 19 K C 178.443 - 19 K CA 58.479 - 19 K CB 33.462 - 19 K N 122.644 - 20 F HA 4.025 - 20 F HN 8.670 - 20 F C 176.044 - 20 F CA 62.591 - 20 F CB 40.013 - 20 F N 121.674 - 21 F HA 4.082 - 21 F HN 8.741 - 21 F C 176.842 - 21 F CA 62.921 - 21 F CB 40.073 - 21 F N 117.997 - 22 S HA 3.964 - 22 S HN 8.109 - 22 S C 175.688 - 22 S CA 62.614 - 22 S CB 62.435 - 22 S N 113.501 - 23 A HA 4.044 - 23 A HN 7.664 - 23 A C 179.982 - 23 A CA 54.754 - 23 A CB 19.064 - 23 A N 123.726 - 24 F HA 4.388 - 24 F HN 7.762 - 24 F C 177.821 - 24 F CA 59.517 - 24 F CB 45.256 - 24 F N 119.899 - 25 V HA 2.799 - 25 V HN 8.078 - 25 V C 177.674 - 25 V CA 66.397 - 25 V CB 31.808 - 25 V N 120.404 - 26 E HA 4.032 - 26 E HN 7.485 - 26 E C 176.626 - 26 E CA 56.873 - 26 E CB 30.224 - 26 E N 116.785 - 27 D HA 5.306 - 27 D HN 8.489 - 27 D N 118.034 - 29 N C 176.607 - 29 N HN 7.277 - 29 N CA 55.346 - 29 N CB 40.813 - 29 N N 121.574 - 30 R N 115.818 - 30 R HN 7.955 - 31 P HA 4.829 - 31 P C 175.619 - 31 P CA 63.553 - 31 P CB 27.255 - 32 F HA 4.127 - 32 F HN 8.686 - 32 F C 178.151 - 32 F CA 60.245 - 32 F N 126.411 - 33 E N 115.825 - 33 E HN 8.968 - 34 K HA 4.016 - 34 K C 176.925 - 34 K CA 57.561 - 34 K CB 32.008 - 35 N HA 4.729 - 35 N HN 8.324 - 35 N C 174.929 - 35 N CA 53.932 - 35 N CB 39.300 - 35 N N 117.387 - 36 G HA2 4.232 - 36 G HN 7.745 - 36 G HA3 4.235 - 36 G C 172.178 - 36 G CA 45.455 - 36 G N 109.184 - 37 K HA 4.627 - 37 K HN 8.400 - 37 K CA 55.777 - 37 K CB 34.554 - 37 K N 122.024 - 38 T HA 4.885 - 38 T C 174.093 - 38 T CA 60.372 - 38 T CB 71.580 - 39 E HA 4.713 - 39 E HN 8.481 - 39 E C 175.364 - 39 E CA 54.745 - 39 E CB 33.929 - 39 E N 122.385 - 40 I HA 4.159 - 40 I HN 9.161 - 40 I C 175.826 - 40 I CA 62.614 - 40 I CB 38.117 - 40 I N 127.256 - 41 E HA 4.378 - 41 E HN 8.818 - 41 E C 175.861 - 41 E CA 57.422 - 41 E CB 32.022 - 41 E N 131.744 - 42 A HA 4.641 - 42 A HN 7.852 - 42 A C 174.671 - 42 A CA 51.874 - 42 A CB 22.767 - 42 A N 121.646 - 43 V HA 4.932 - 43 V HN 8.535 - 43 V C 172.718 - 43 V CA 61.376 - 43 V CB 34.702 - 43 V N 121.326 - 44 D HA 4.929 - 44 D HN 8.827 - 44 D C 172.718 - 44 D CA 53.177 - 44 D CB 42.724 - 44 D N 128.593 - 45 L HA 4.261 - 45 L HN 9.072 - 45 L C 178.144 - 45 L CA 57.315 - 45 L CB 42.278 - 45 L N 125.551 - 46 V HA 3.824 - 46 V HN 8.224 - 46 V C 178.350 - 46 V CA 65.267 - 46 V CB 32.232 - 46 V N 121.195 - 47 K HA 4.009 - 47 K HN 7.998 - 47 K C 175.803 - 47 K CA 56.670 - 47 K CB 32.927 - 47 K N 120.456 - 48 K HA 2.079 - 48 K HN 7.574 - 48 K C 173.852 - 48 K CA 55.986 - 48 K CB 28.470 - 48 K N 115.863 - 49 T HA 5.419 - 49 T HN 7.447 - 49 T C 173.762 - 49 T CA 58.196 - 49 T CB 72.139 - 49 T N 107.561 - 51 T HA 5.670 - 51 T HN 9.290 - 51 T C 173.713 - 51 T CA 62.201 - 51 T CB 71.969 - 51 T N 123.307 - 52 I HA 5.194 - 52 I HN 9.952 - 52 I C 174.508 - 52 I CA 59.254 - 52 I CB 42.172 - 52 I N 125.631 - 53 Q HA 4.901 - 53 Q HN 9.516 - 53 Q C 175.519 - 53 Q CA 55.626 - 53 Q CB 30.702 - 53 Q N 125.696 - 55 S HA 4.930 - 55 S HN 8.814 - 55 S C 173.085 - 55 S CA 57.432 - 55 S CB 65.730 - 55 S N 117.928 - 56 G HA2 4.016 - 56 G HN 8.410 - 56 G HA3 4.844 - 56 G C 174.703 - 56 G CA 45.019 - 56 G N 109.622 - 62 Y HA 4.412 - 62 Y HN 7.339 - 62 Y CA 57.584 - 62 Y CB 41.169 - 62 Y N 116.169 - 63 F HA 5.258 - 63 F HN 8.631 - 63 F C 175.041 - 63 F CA 56.403 - 63 F CB 41.085 - 63 F N 118.039 - 64 K HA 4.257 - 64 K HN 8.760 - 64 K C 177.743 - 64 K CA 58.498 - 64 K CB 33.905 - 64 K N 125.831 - 65 T HA 4.590 - 65 T HN 7.421 - 65 T C 172.579 - 65 T CA 60.804 - 65 T CB 72.266 - 65 T N 109.145 - 66 L HA 4.845 - 66 L HN 9.072 - 66 L C 173.206 - 66 L CA 55.528 - 66 L CB 44.750 - 66 L N 128.477 - 67 K HA 5.502 - 67 K HN 8.998 - 67 K C 175.501 - 67 K CA 54.392 - 67 K CB 36.711 - 67 K N 126.091 - 68 G HA2 2.815 - 68 G HN 9.319 - 68 G HA3 4.922 - 68 G C 171.858 - 68 G CA 44.352 - 68 G N 111.592 - 69 S HA 5.925 - 69 S HN 8.753 - 69 S C 172.268 - 69 S CA 56.841 - 69 S CB 65.980 - 69 S N 121.008 - 70 I HA 5.881 - 70 I HN 9.466 - 70 I C 173.925 - 70 I CA 58.455 - 70 I CB 43.261 - 70 I N 126.261 - 71 A HA 5.189 - 71 A HN 8.466 - 71 A C 176.400 - 71 A CA 52.471 - 71 A CB 21.991 - 71 A N 130.816 - 72 V HA 5.002 - 72 V HN 8.203 - 72 V C 175.158 - 72 V CA 61.232 - 72 V CB 34.179 - 72 V N 126.137 - 73 T HA 5.003 - 73 T HN 9.139 - 73 T CA 58.419 - 73 T CB 71.463 - 73 T N 122.106 - 74 P HA 4.647 - 74 P C 177.031 - 74 P CA 63.262 - 74 P CB 32.683 - 80 G HA2 3.732 - 80 G HN 8.089 - 80 G HA3 4.242 - 80 G C 175.160 - 80 G CA 44.874 - 80 G N 108.219 - 81 S HA 5.071 - 81 S HN 8.267 - 81 S C 171.739 - 81 S CA 58.477 - 81 S CB 65.871 - 81 S N 115.693 - 82 H HA 5.236 - 82 H HN 9.423 - 82 H C 174.072 - 82 H CA 54.257 - 82 H CB 30.410 - 82 H N 123.380 - 83 V HA 4.453 - 83 V HN 8.965 - 83 V C 174.505 - 83 V CA 61.119 - 83 V CB 32.742 - 83 V N 126.741 - 84 V HA 4.645 - 84 V HN 8.239 - 84 V C 174.672 - 84 V CA 61.371 - 84 V CB 34.031 - 84 V N 126.722 - 85 W HA 5.810 - 85 W HN 8.938 - 85 W C 173.670 - 85 W CA 54.699 - 85 W CB 33.113 - 85 W N 131.537 - 86 T HA 5.316 - 86 T HN 8.373 - 86 T C 173.677 - 86 T CA 60.303 - 86 T CB 71.832 - 86 T N 123.452 - 87 F HA 5.685 - 87 F HN 9.093 - 87 F C 174.847 - 87 F CA 55.906 - 87 F CB 41.806 - 87 F N 124.035 - 88 H HA 4.857 - 88 H HN 9.167 - 88 H C 175.559 - 88 H CA 55.962 - 88 H CB 32.467 - 88 H N 123.437 - 89 F HA 5.558 - 89 F HN 8.157 - 89 F C 173.849 - 89 F CA 54.662 - 89 F CB 43.721 - 89 F N 121.292 - 90 E HA 5.160 - 90 E HN 8.380 - 90 E C 176.735 - 90 E CA 55.453 - 90 E CB 32.667 - 90 E N 120.750 - 91 K HA 4.776 - 91 K HN 9.526 - 91 K C 176.331 - 91 K CA 57.647 - 91 K CB 35.980 - 91 K N 129.658 - 97 D HA 4.609 - 97 D HN 8.561 - 97 D C 177.612 - 97 D CA 54.675 - 97 D CB 41.202 - 97 D N 129.132 - 98 D HA 4.081 - 98 D HN 8.636 - 98 D CA 53.507 - 98 D CB 39.105 - 98 D N 122.991 - 101 S HA 4.329 - 101 S C 177.070 - 101 S CA 61.901 - 101 S CB 62.058 - 102 I HA 4.123 - 102 I HN 7.140 - 102 I C 180.293 - 102 I CA 64.026 - 102 I CB 37.849 - 102 I N 120.842 - 103 I HA 4.171 - 103 I HN 8.159 - 103 I C 177.569 - 103 I CA 64.912 - 103 I CB 36.619 - 103 I N 127.131 - 104 D HA 4.470 - 104 D HN 8.247 - 104 D C 179.502 - 104 D CA 57.977 - 104 D CB 40.644 - 104 D N 123.837 - 105 E HA 4.040 - 105 E HN 7.910 - 105 E C 179.680 - 105 E CA 59.344 - 105 E CB 30.030 - 105 E N 119.884 - 106 S HA 3.974 - 106 S HN 8.258 - 106 S C 174.253 - 106 S CA 62.570 - 106 S N 118.918 - 107 V HA 3.293 - 107 V HN 8.308 - 107 V C 177.346 - 107 V CA 67.574 - 107 V CB 31.712 - 107 V N 123.949 - 108 K HA 3.855 - 108 K HN 7.516 - 108 K C 179.294 - 108 K CA 60.028 - 108 K CB 32.630 - 108 K N 119.294 - 109 Y HA 4.138 - 109 Y HN 7.540 - 109 Y C 176.959 - 109 Y CA 60.862 - 109 Y CB 37.183 - 109 Y N 121.510 - 110 F C 178.376 - 110 F HN 8.485 - 110 F CA 61.449 - 110 F CB 39.773 - 110 F N 121.716 - 111 K HA 4.158 - 111 K HN 8.360 - 111 K C 179.429 - 111 K CA 59.650 - 111 K CB 32.335 - 111 K N 119.811 - 112 K HA 4.127 - 112 K HN 7.786 - 112 K C 179.221 - 112 K CA 59.041 - 112 K CB 32.118 - 112 K N 122.682 - 113 L HA 4.008 - 113 L HN 8.335 - 113 L C 177.703 - 113 L CA 58.041 - 113 L CB 42.056 - 113 L N 125.657 - 114 D HA 4.596 - 114 D HN 8.018 - 114 D C 177.431 - 114 D CA 57.729 - 114 D CB 43.160 - 114 D N 118.345 - 115 E HA 3.904 - 115 E HN 7.465 - 115 E C 178.612 - 115 E CA 59.106 - 115 E CB 30.249 - 115 E N 115.856 - 116 A HA 4.129 - 116 A HN 8.254 - 116 A C 180.928 - 116 A CA 54.775 - 116 A CB 18.462 - 116 A N 123.223 - 117 I HA 3.769 - 117 I HN 8.277 - 117 I C 178.938 - 117 I CA 63.340 - 117 I CB 38.119 - 117 I N 119.650 - 118 L HA 4.150 - 118 L HN 7.807 - 118 L C 178.135 - 118 L CA 56.883 - 118 L CB 42.353 - 118 L N 122.184 - -S2 -2 0.602261920789 T -3 0.658675158038 L -4 0.797901440099 K -5 0.845275284454 G -6 0.879316252607 A -7 0.897078335893 L -8 0.914194630296 S -9 0.917320308805 V -10 0.907997360497 K -11 0.896755533456 F -12 0.888780804824 D -13 0.886343240744 V -14 0.875169589212 K -15 0.864205669021 C -16 0.863517648411 P -17 0.872848443406 A -18 0.88406210323 D -19 0.883987735094 K -20 0.889571093536 F -21 0.89086824044 F -22 0.885375466049 S -23 0.880718481278 A -24 0.875991727697 F -25 0.879244129223 V -26 0.857520810137 E -27 0.848933713805 D -29 0.857879595489 N -30 0.863907807108 R -31 0.866279845895 P -32 0.864188039598 F -33 0.831813478037 E -34 0.780973101441 K -35 0.736061201548 N -36 0.729695167751 G -37 0.745791174852 K -38 0.766124490319 T -39 0.766527856877 E -40 0.777421041114 I -41 0.808800374618 E -42 0.851370296127 A -43 0.870022288823 V -44 0.850207546336 D -45 0.817944862012 L -46 0.832051544832 V -47 0.86753335023 K -48 0.925348446166 K -49 0.933360362186 T -51 0.919995226216 T -52 0.902064530969 I -53 0.865602427609 Q -55 0.786163554857 S -56 0.736379157106 G -62 0.773918004659 Y -63 0.809892023842 F -64 0.825213268603 K -65 0.856907718136 T -66 0.884780353238 L -67 0.914038739 K -68 0.927381599429 G -69 0.932573433456 S -70 0.928490335629 I -71 0.904882232686 A -72 0.87857762786 V -73 0.84123387054 T -74 0.805790893841 P -80 0.742966800462 G -81 0.78840094993 S -82 0.814470795723 H -83 0.853741429189 V -84 0.879190803797 V -85 0.912655401105 W -86 0.913129443256 T -87 0.909439671897 F -88 0.892450098371 H -89 0.888513885065 F -90 0.87485614226 E -91 0.871935739949 K -97 0.888915658692 D -98 0.898915028658 D -101 0.888255243049 S -102 0.887564364468 I -103 0.88969119147 I -104 0.900771018375 D -105 0.903370993897 E -106 0.906410174588 S -107 0.906369563087 V -108 0.901664819189 K -109 0.887912756604 Y -110 0.874473223601 F -111 0.859631030767 K -112 0.858046888706 K -113 0.865268466476 L -114 0.882806016748 D -115 0.88772067013 E -116 0.867896714845 A -117 0.842000186234 I -118 0.825124931501 L - -pH -7.00 diff --git a/train_model/shifts/6589.tab b/train_model/shifts/6589.tab deleted file mode 100644 index 58b6423..0000000 --- a/train_model/shifts/6589.tab +++ /dev/null @@ -1,280 +0,0 @@ -REMARK 4 E HN 8.266 29.230 14.118 -REMARK 4 E HA 4.472 29.230 14.118 -REMARK 4 E CA 56.740 29.230 14.118 -REMARK 4 E CB 30.810 29.230 14.118 -REMARK 4 E N 119.282 29.230 14.118 -REMARK 5 V HN 8.185 24.810 14.118 -REMARK 5 V HA 3.799 24.810 14.118 -REMARK 5 V C 175.867 24.810 14.118 -REMARK 5 V CA 62.820 24.810 14.118 -REMARK 5 V N 122.016 24.810 14.118 -REMARK 16 E HN 8.553 24.487 14.118 -REMARK 16 E HA 4.036 24.487 14.118 -REMARK 16 E C 177.567 24.487 14.118 -REMARK 16 E CA 57.010 24.487 14.118 -REMARK 16 E CB 28.530 24.487 14.118 -REMARK 16 E N 120.239 24.487 14.118 -REMARK 26 K HN 9.030 26.307 14.118 -REMARK 26 K HA 4.125 26.307 14.118 -REMARK 26 K C 177.267 26.307 14.118 -REMARK 26 K N 124.500 26.307 14.118 -REMARK 27 D HN 8.310 30.200 14.118 -REMARK 27 D HA 4.531 30.200 14.118 -REMARK 27 D C 177.867 30.200 14.118 -REMARK 27 D CA 53.740 30.200 14.118 -REMARK 27 D CB 40.290 30.200 14.118 -REMARK 27 D N 116.300 30.200 14.118 -REMARK 28 G HN 7.789 28.310 14.118 -REMARK 28 G HA2 3.720 28.310 14.118 -REMARK 28 G HA3 4.102 28.310 14.118 -REMARK 28 G C 175.367 28.310 14.118 -REMARK 28 G CA 45.570 28.310 14.118 -REMARK 28 G N 106.600 28.310 14.118 -REMARK 29 H HN 7.900 25.573 14.118 -REMARK 29 H HA 4.544 25.573 14.118 -REMARK 29 H C 174.267 25.573 14.118 -REMARK 29 H CA 56.520 25.573 14.118 -REMARK 29 H CB 27.680 25.573 14.118 -REMARK 29 H N 119.400 25.573 14.118 -REMARK 30 S HN 8.457 23.077 14.118 -REMARK 30 S HA 3.964 23.077 14.118 -REMARK 30 S CA 58.160 23.077 14.118 -REMARK 30 S CB 62.790 23.077 14.118 -REMARK 30 S N 118.400 23.077 14.118 - -DATA SEQUENCE GSGEVNKIIG SRTAGEGAME YLIEWKDGHS PSWVPSSYIA ADVVSEY - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 S C 175.467 - 2 S CA 59.291 - 2 S CB 63.800 - 3 G HN 8.579 - 3 G HA2 3.857 - 3 G C 174.567 - 3 G CA 46.031 - 3 G N 110.980 - 6 N HN 8.852 - 6 N HA 3.758 - 6 N CA 54.691 - 6 N N 124.100 - 7 K HN 7.531 - 7 K HA 4.371 - 7 K C 174.167 - 7 K CA 55.621 - 7 K CB 35.600 - 7 K N 116.137 - 8 I HN 8.852 - 8 I HA 4.153 - 8 I C 177.367 - 8 I CA 62.101 - 8 I CB 38.500 - 8 I N 122.973 - 9 I HN 8.866 - 9 I HA 4.507 - 9 I C 175.867 - 9 I CA 61.831 - 9 I CB 38.930 - 9 I N 120.512 - 10 G HN 7.286 - 10 G HA2 4.098 - 10 G HA3 3.763 - 10 G C 171.467 - 10 G CA 46.081 - 10 G N 109.573 - 11 S HN 8.566 - 11 S HA 5.761 - 11 S C 172.667 - 11 S CA 58.071 - 11 S CB 67.090 - 11 S N 113.539 - 12 R HN 8.879 - 12 R HA 5.081 - 12 R C 173.567 - 12 R CA 55.121 - 12 R CB 32.170 - 12 R N 118.051 - 13 T HN 8.215 - 13 T HA 4.738 - 13 T C 174.467 - 13 T CA 62.101 - 13 T CB 69.930 - 13 T N 114.600 - 14 A HN 8.416 - 14 A HA 4.461 - 14 A C 177.167 - 14 A CA 51.201 - 14 A CB 20.000 - 14 A N 128.853 - 15 G HN 8.089 - 15 G HA2 3.680 - 15 G HA3 3.880 - 15 G C 174.567 - 15 G CA 45.751 - 15 G N 108.753 - 17 G HN 8.321 - 17 G HA2 3.581 - 17 G HA3 3.970 - 17 G C 173.967 - 17 G CA 46.001 - 17 G N 109.573 - 18 A HN 7.572 - 18 A HA 4.553 - 18 A C 176.567 - 18 A CA 51.961 - 18 A CB 20.300 - 18 A N 123.247 - 19 M HN 8.457 - 19 M HA 5.044 - 19 M C 176.367 - 19 M CA 54.421 - 19 M CB 34.470 - 19 M N 120.500 - 20 E HN 8.553 - 20 E HA 4.914 - 20 E C 174.967 - 20 E CA 54.491 - 20 E CB 34.820 - 20 E N 121.500 - 21 Y HN 9.029 - 21 Y HA 5.297 - 21 Y C 173.367 - 21 Y CA 56.761 - 21 Y CB 42.420 - 21 Y N 117.504 - 22 L HN 7.681 - 22 L HA 3.540 - 22 L C 174.567 - 22 L CA 53.331 - 22 L CB 39.970 - 22 L N 127.349 - 23 I HN 8.103 - 23 I HA 4.090 - 23 I CA 58.071 - 23 I N 126.930 - 25 W CA 56.291 - 25 W CB 31.140 - 31 P HA 4.991 - 31 P C 176.867 - 31 P CA 64.741 - 31 P CB 32.360 - 32 S HN 7.692 - 32 S HA 4.750 - 32 S C 172.467 - 32 S CA 57.201 - 32 S CB 65.790 - 32 S N 115.400 - 33 W HN 8.396 - 33 W HA 5.219 - 33 W CA 57.061 - 33 W CB 30.300 - 33 W N 122.300 - 34 V HA 5.001 - 34 V N 120.000 - 36 S HN 8.286 - 36 S HA 4.098 - 36 S C 176.467 - 36 S CA 61.961 - 36 S CB 62.870 - 36 S N 116.100 - 37 S HN 7.984 - 37 S C 175.567 - 37 S CA 60.221 - 37 S CB 62.540 - 37 S N 114.800 - 38 Y HN 8.059 - 38 Y HA 4.327 - 38 Y CA 60.161 - 38 Y N 122.600 - 39 I HN 7.238 - 39 I HA 4.167 - 39 I C 175.567 - 39 I N 115.100 - 40 A HN 7.890 - 40 A HA 4.122 - 40 A C 177.867 - 40 A CA 52.891 - 40 A CB 19.460 - 40 A N 126.900 - 41 A HN 8.109 - 41 A HA 4.222 - 41 A CA 53.241 - 41 A CB 19.100 - 41 A N 122.700 - 42 D HN 8.161 - 42 D HA 4.530 - 42 D C 176.467 - 42 D CA 54.771 - 42 D CB 40.700 - 42 D N 117.400 - 43 V HN 7.690 - 43 V HA 4.085 - 43 V C 176.667 - 43 V CA 63.001 - 43 V CB 32.750 - 43 V N 119.800 - 44 V HN 7.997 - 44 V HA 4.031 - 44 V C 176.467 - 44 V CA 62.941 - 44 V CB 32.600 - 44 V N 123.700 - 45 S HN 8.171 - 45 S HA 4.426 - 45 S C 174.467 - 45 S CA 58.801 - 45 S CB 64.020 - 45 S N 118.870 - 46 E HN 8.103 - 46 E HA 4.226 - 46 E C 175.267 - 46 E CA 56.841 - 46 E CB 30.520 - 46 E N 122.700 - 47 Y HN 7.504 - 47 Y HA 4.330 - 47 Y CA 59.571 - 47 Y CB 39.610 - 47 Y N 125.024 - -S2 -2 0.535808070495 S -3 0.59525822986 G -6 0.8549802236 N -7 0.823087418969 K -8 0.785153141417 I -9 0.786137330055 I -10 0.82354856871 G -11 0.864686845228 S -12 0.850815603091 R -13 0.751634925135 T -14 0.676056379145 A -15 0.597416787356 G -17 0.631426470231 G -18 0.71749970288 A -19 0.789288115354 M -20 0.852749407712 E -21 0.888856154205 Y -22 0.90042661841 L -23 0.892300155548 I -25 0.829895650635 W -31 0.790100130078 P -32 0.814270035689 S -33 0.83761607844 W -34 0.863666321658 V -36 0.849319703252 S -37 0.813891793822 S -38 0.755774677118 Y -39 0.690207680403 I -40 0.656925075256 A -41 0.644676628652 A -42 0.645245048142 D -43 0.485964955323 V -44 0.351917482088 V -45 0.214325342196 S -46 0.152065187596 E -47 0.115278075392 Y - -pH -6.40 diff --git a/train_model/shifts/6590.tab b/train_model/shifts/6590.tab deleted file mode 100644 index 2d32eac..0000000 --- a/train_model/shifts/6590.tab +++ /dev/null @@ -1,734 +0,0 @@ -REMARK 54 R HN 7.660 31.163 18.873 -REMARK 54 R HA 3.800 31.163 18.873 -REMARK 54 R CA 59.835 31.163 18.873 -REMARK 54 R CB 30.885 31.163 18.873 -REMARK 54 R CG 28.690 31.163 18.873 -REMARK 54 R N 116.530 31.163 18.873 -REMARK 55 E HN 7.400 34.350 18.873 -REMARK 55 E HA 4.290 34.350 18.873 -REMARK 55 E CA 51.565 34.350 18.873 -REMARK 55 E CB 31.535 34.350 18.873 -REMARK 55 E CG 36.500 34.350 18.873 -REMARK 55 E N 116.530 34.350 18.873 -REMARK 56 D HN 8.960 33.407 18.873 -REMARK 56 D HA 4.990 33.407 18.873 -REMARK 56 D CA 52.355 33.407 18.873 -REMARK 56 D CB 40.975 33.407 18.873 -REMARK 56 D N 118.500 33.407 18.873 -REMARK 57 P HA 4.180 32.590 18.873 -REMARK 57 P CA 65.395 32.590 18.873 -REMARK 57 P CB 31.215 32.590 18.873 -REMARK 57 P CG 27.720 32.590 18.873 -REMARK 58 D HN 8.410 31.923 18.873 -REMARK 58 D HA 4.480 31.923 18.873 -REMARK 58 D CA 56.255 31.923 18.873 -REMARK 58 D CB 40.325 31.923 18.873 -REMARK 58 D N 118.010 31.923 18.873 - -DATA SEQUENCE GAPEGPGPSG GAQGGSIHSG RIAAVHNVPL SVLIRPLPSV LDPAKVQSLV -DATA SEQUENCE DTIREDPDSV PPIDVLWIKG AQGGDYFYSF GGCHRYAAYQ QLQRETIPAK -DATA SEQUENCE LVQSTLSDLR VYLGASTPDL Q - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 G CA 44.145 - 2 A HN 7.990 - 2 A HA 4.580 - 2 A CA 50.405 - 2 A CB 18.255 - 2 A N 124.670 - 3 P HA 4.390 - 3 P CA 62.495 - 3 P CB 31.315 - 4 E HN 8.520 - 4 E HA 4.280 - 4 E CA 56.585 - 4 E CB 30.565 - 4 E CG 36.415 - 4 E N 121.710 - 5 G HN 8.210 - 5 G HA2 4.080 - 5 G HA3 4.080 - 5 G CA 43.875 - 5 G N 110.850 - 6 P HA 4.450 - 6 P CA 62.495 - 6 P CB 31.635 - 7 G HN 8.300 - 7 G HA2 4.060 - 7 G HA3 4.060 - 7 G CA 43.855 - 7 G N 109.870 - 8 P CA 62.495 - 8 P CB 31.745 - 9 S HN 8.500 - 9 S HA 4.440 - 9 S CA 58.055 - 9 S CB 63.295 - 9 S N 117.020 - 10 G HN 8.410 - 10 G CA 44.945 - 10 G N 111.840 - 11 G HN 8.180 - 11 G CA 44.435 - 11 G N 109.620 - 12 A HN 8.240 - 12 A HA 4.300 - 12 A CA 52.685 - 12 A CB 18.465 - 12 A N 124.670 - 13 Q HN 8.440 - 13 Q HA 4.180 - 13 Q CA 56.915 - 13 Q CB 29.265 - 13 Q CG 33.815 - 13 Q N 120.230 - 14 G HN 8.380 - 14 G CA 44.745 - 14 G N 110.610 - 15 G HN 8.260 - 15 G CA 44.575 - 15 G N 109.620 - 16 S HN 8.240 - 16 S HA 4.480 - 16 S CA 58.215 - 16 S CB 64.065 - 16 S N 116.280 - 17 I HN 8.140 - 17 I HA 4.100 - 17 I CA 61.465 - 17 I CB 38.365 - 17 I N 122.700 - 18 H HN 8.220 - 18 H HA 4.650 - 18 H CA 56.255 - 18 H CB 31.215 - 18 H N 123.680 - 19 S HN 8.280 - 19 S HA 4.380 - 19 S CA 58.865 - 19 S CB 63.745 - 19 S N 117.270 - 20 G HN 8.530 - 20 G CA 45.205 - 20 G N 111.840 - 21 R HN 8.100 - 21 R HA 4.380 - 21 R CA 55.935 - 21 R CB 30.885 - 21 R CG 27.315 - 21 R N 121.220 - 22 I HN 8.220 - 22 I HA 4.170 - 22 I CA 61.135 - 22 I CB 38.695 - 22 I N 123.190 - 23 A HN 8.440 - 23 A HA 4.550 - 23 A CA 52.035 - 23 A CB 20.155 - 23 A N 129.360 - 24 A HN 8.210 - 24 A HA 4.390 - 24 A CA 52.355 - 24 A CB 20.485 - 24 A N 123.680 - 25 V HN 7.970 - 25 V HA 4.600 - 25 V CA 61.785 - 25 V CB 33.165 - 25 V N 120.970 - 26 H HN 9.200 - 26 H HA 4.630 - 26 H CA 54.955 - 26 H CB 34.145 - 26 H N 126.890 - 27 N HN 8.590 - 27 N HA 4.880 - 27 N CA 49.685 - 27 N CB 38.045 - 27 N N 122.450 - 28 V HN 8.400 - 28 V HA 4.300 - 28 V CA 58.535 - 28 V CB 33.815 - 28 V N 125.410 - 29 P HA 4.750 - 29 P CA 62.435 - 29 P CB 31.535 - 29 P CG 27.965 - 30 L HN 8.000 - 30 L HA 3.760 - 30 L CA 59.515 - 30 L CB 41.295 - 30 L CG 29.585 - 30 L N 126.400 - 31 S HN 8.320 - 31 S HA 4.130 - 31 S CA 60.165 - 31 S CB 63.095 - 31 S N 110.610 - 32 V HN 7.000 - 32 V HA 4.390 - 32 V CA 61.135 - 32 V CB 32.185 - 32 V N 115.790 - 33 L HN 6.890 - 33 L HA 4.220 - 33 L CA 54.955 - 33 L CB 42.275 - 33 L CG 26.335 - 33 L N 120.480 - 34 I HN 8.990 - 34 I HA 3.800 - 34 I CA 61.465 - 34 I CB 37.715 - 34 I N 128.860 - 35 R HN 8.420 - 35 R HA 4.910 - 35 R CA 52.685 - 35 R CB 29.265 - 35 R CG 26.665 - 35 R N 127.880 - 36 P HA 4.400 - 36 P CA 63.745 - 36 P CB 33.495 - 36 P CG 28.285 - 37 L HN 8.340 - 37 L HA 4.930 - 37 L CA 52.035 - 37 L CB 42.275 - 37 L N 119.240 - 38 P HA 4.430 - 38 P CA 63.095 - 38 P CB 32.185 - 39 S HN 8.800 - 39 S HA 4.630 - 39 S CA 57.885 - 39 S CB 64.475 - 39 S N 120.360 - 40 V HN 8.320 - 40 V HA 3.960 - 40 V CA 63.095 - 40 V CB 32.185 - 40 V N 125.160 - 41 L HN 8.340 - 41 L HA 4.440 - 41 L CA 53.335 - 41 L CB 43.575 - 41 L CG 26.335 - 41 L N 128.120 - 42 D HN 11.550 - 42 D HA 5.140 - 42 D CA 50.735 - 42 D CB 41.295 - 42 D N 128.410 - 43 P HA 4.270 - 43 P CA 64.895 - 43 P CB 32.185 - 43 P CG 27.315 - 44 A HN 8.060 - 44 A HA 4.210 - 44 A CA 54.635 - 44 A CB 18.205 - 44 A N 121.710 - 45 K HN 7.410 - 45 K HA 4.100 - 45 K CA 58.865 - 45 K CB 32.185 - 45 K CG 25.355 - 45 K N 122.450 - 46 V HN 7.850 - 46 V HA 3.550 - 46 V CA 68.195 - 46 V CB 32.185 - 46 V N 119.000 - 47 Q HN 7.830 - 47 Q HA 3.840 - 47 Q CA 58.535 - 47 Q CB 27.965 - 47 Q CG 33.495 - 47 Q N 117.760 - 48 S HN 7.900 - 48 S HA 4.310 - 48 S CA 61.465 - 48 S CB 63.095 - 48 S N 114.550 - 49 L HN 7.990 - 49 L HA 4.020 - 49 L CA 58.215 - 49 L CB 42.595 - 49 L CG 27.635 - 49 L N 124.420 - 50 V HN 8.550 - 50 V HA 3.250 - 50 V CA 67.895 - 50 V CB 31.215 - 50 V N 122.200 - 51 D HN 7.680 - 51 D HA 4.310 - 51 D CA 57.565 - 51 D CB 39.995 - 51 D N 117.760 - 52 T HN 7.980 - 52 T HA 3.900 - 52 T CA 67.095 - 52 T CB 68.705 - 52 T N 118.260 - 53 I HN 9.120 - 53 I HA 3.200 - 53 I CA 65.795 - 53 I CB 38.045 - 53 I N 123.930 - 59 S HN 7.790 - 59 S HA 4.270 - 59 S CA 59.515 - 59 S CB 64.065 - 59 S N 114.800 - 60 V HN 7.380 - 60 V HA 4.380 - 60 V CA 59.835 - 60 V CB 32.515 - 60 V N 126.150 - 61 P HA 4.650 - 61 P CA 61.465 - 61 P CB 30.385 - 61 P CG 27.635 - 62 P HA 4.310 - 62 P CA 62.435 - 62 P CB 31.865 - 62 P CG 27.315 - 63 I HN 7.890 - 63 I HA 4.360 - 63 I CA 61.465 - 63 I CB 38.695 - 63 I N 116.280 - 64 D HN 8.790 - 64 D HA 5.140 - 64 D CA 54.955 - 64 D CB 41.625 - 64 D N 122.450 - 65 V HN 9.060 - 65 V HA 4.690 - 65 V CA 60.815 - 65 V CB 35.765 - 65 V N 128.120 - 66 L HN 9.340 - 66 L HA 4.890 - 66 L CA 54.955 - 66 L CB 42.275 - 66 L CG 27.965 - 66 L N 128.370 - 67 W HN 8.720 - 67 W HA 5.650 - 67 W CA 53.335 - 67 W CB 30.235 - 67 W N 127.880 - 68 I HN 9.390 - 68 I HA 4.290 - 68 I CA 59.515 - 68 I CB 41.295 - 68 I N 128.120 - 69 K HN 8.090 - 69 K HA 5.310 - 69 K CA 53.005 - 69 K CB 33.165 - 69 K CG 24.055 - 69 K N 126.400 - 70 G HN 9.660 - 70 G HA2 3.980 - 70 G HA3 3.610 - 70 G CA 44.225 - 70 G N 110.360 - 71 A HN 8.740 - 71 A HA 4.140 - 71 A CA 54.955 - 71 A CB 19.175 - 71 A N 123.680 - 72 Q HN 9.620 - 72 Q HA 4.590 - 72 Q CA 54.635 - 72 Q CB 28.935 - 72 Q CG 34.145 - 72 Q N 116.280 - 73 G HN 7.790 - 73 G HA2 4.310 - 73 G HA3 3.550 - 73 G CA 45.205 - 73 G N 108.140 - 74 G HN 9.050 - 74 G HA2 3.940 - 74 G HA3 3.870 - 74 G CA 45.205 - 74 G N 111.350 - 75 D HN 7.970 - 75 D HA 5.120 - 75 D CA 54.955 - 75 D CB 44.875 - 75 D N 120.720 - 76 Y HN 8.650 - 76 Y HA 4.390 - 76 Y CA 57.235 - 76 Y CB 41.295 - 76 Y N 120.970 - 77 F HN 8.830 - 77 F HA 5.350 - 77 F CA 55.605 - 77 F CB 39.675 - 77 F N 123.190 - 78 Y HN 9.230 - 78 Y HA 4.910 - 78 Y CA 57.565 - 78 Y CB 42.595 - 78 Y N 123.680 - 79 S HN 8.370 - 79 S HA 4.860 - 79 S CA 56.255 - 79 S CB 64.475 - 79 S N 115.790 - 80 F HN 8.890 - 80 F HA 4.590 - 80 F CA 57.885 - 80 F CB 40.645 - 80 F N 127.140 - 81 G HN 8.430 - 81 G HA2 4.420 - 81 G HA3 4.160 - 81 G CA 44.875 - 81 G N 111.590 - 82 G HN 9.240 - 82 G HA2 4.600 - 82 G HA3 3.840 - 82 G CA 47.805 - 82 G N 111.590 - 83 C HN 7.930 - 83 C HA 3.720 - 83 C CA 62.435 - 83 C CB 28.935 - 83 C N 118.010 - 84 H HN 10.400 - 84 H HA 4.050 - 84 H CA 62.435 - 84 H CB 27.315 - 84 H N 123.440 - 85 R HN 9.680 - 85 R HA 3.830 - 85 R CA 61.135 - 85 R CB 30.565 - 85 R CG 28.935 - 85 R N 126.890 - 86 Y HN 8.890 - 86 Y HA 3.750 - 86 Y CA 62.765 - 86 Y CB 38.365 - 86 Y N 124.670 - 87 A HN 7.990 - 87 A HA 4.090 - 87 A CA 54.635 - 87 A CB 19.175 - 87 A N 124.670 - 88 A HN 8.680 - 88 A HA 3.780 - 88 A CA 55.285 - 88 A CB 19.825 - 88 A N 123.930 - 89 Y HN 8.350 - 89 Y HA 3.630 - 89 Y CA 64.065 - 89 Y CB 38.365 - 89 Y N 118.260 - 90 Q HN 8.270 - 90 Q HA 3.920 - 90 Q CA 59.185 - 90 Q CB 28.935 - 90 Q CG 34.145 - 90 Q N 118.500 - 91 Q HN 8.490 - 91 Q HA 3.940 - 91 Q CA 59.185 - 91 Q CB 27.965 - 91 Q CG 34.145 - 91 Q N 124.180 - 92 L HN 7.560 - 92 L HA 4.130 - 92 L CA 54.955 - 92 L CB 43.575 - 92 L CG 26.665 - 92 L N 118.500 - 93 Q HN 8.040 - 93 Q HA 3.870 - 93 Q CA 56.255 - 93 Q CB 25.685 - 93 Q CG 34.145 - 93 Q N 116.280 - 94 R HN 7.520 - 94 R HA 4.340 - 94 R CA 53.985 - 94 R CB 31.215 - 94 R CG 27.315 - 94 R N 117.270 - 95 E HN 8.740 - 95 E HA 4.180 - 95 E CA 58.215 - 95 E CB 31.215 - 95 E CG 36.745 - 95 E N 119.490 - 96 T HN 7.550 - 96 T HA 4.950 - 96 T CA 58.865 - 96 T CB 72.285 - 96 T N 108.880 - 97 I HN 8.520 - 97 I HA 4.360 - 97 I CA 55.935 - 97 I CB 43.895 - 97 I N 119.740 - 98 P HA 4.480 - 98 P CA 63.095 - 98 P CB 31.865 - 98 P CG 28.285 - 99 A HN 8.980 - 99 A HA 5.160 - 99 A CA 50.735 - 99 A CB 23.735 - 99 A N 126.820 - 100 K HN 9.160 - 100 K HA 4.630 - 100 K CA 55.285 - 100 K CB 33.165 - 100 K CG 25.355 - 100 K N 123.440 - 101 L HN 8.810 - 101 L HA 4.890 - 101 L CA 54.305 - 101 L CB 42.925 - 101 L CG 27.315 - 101 L N 127.140 - 102 V HN 9.190 - 102 V HA 4.380 - 102 V CA 61.465 - 102 V CB 33.495 - 102 V N 126.150 - 103 Q HN 9.380 - 103 Q HA 4.530 - 103 Q CA 58.535 - 103 Q CB 27.965 - 103 Q CG 34.145 - 103 Q N 126.150 - 104 S HN 8.680 - 104 S HA 5.090 - 104 S CA 57.885 - 104 S CB 66.425 - 104 S N 123.930 - 105 T HN 9.260 - 105 T HA 4.860 - 105 T CA 59.835 - 105 T CB 72.605 - 105 T N 113.570 - 106 L HN 8.870 - 106 L HA 3.920 - 106 L CA 57.885 - 106 L CB 41.625 - 106 L CG 27.315 - 106 L N 122.200 - 107 S HN 8.040 - 107 S HA 4.050 - 107 S CA 61.785 - 107 S CB 62.435 - 107 S N 113.810 - 108 D HN 7.550 - 108 D HA 4.410 - 108 D CA 57.235 - 108 D CB 40.975 - 108 D N 122.450 - 109 L HN 7.590 - 109 L HA 4.040 - 109 L CA 56.915 - 109 L CB 41.945 - 109 L CG 26.005 - 109 L N 120.230 - 110 R HN 8.150 - 110 R HA 4.320 - 110 R CA 58.215 - 110 R CB 30.235 - 110 R CG 27.635 - 110 R N 120.480 - 111 V HN 7.150 - 111 V HA 3.420 - 111 V CA 65.895 - 111 V CB 31.865 - 111 V N 119.980 - 112 Y HN 6.910 - 112 Y HA 4.050 - 112 Y CA 60.165 - 112 Y CB 40.325 - 112 Y N 115.790 - 113 L HN 7.810 - 113 L HA 4.470 - 113 L CA 54.955 - 113 L CB 43.245 - 113 L CG 26.985 - 113 L N 115.790 - 114 G HN 8.670 - 114 G HA2 3.910 - 114 G HA3 3.760 - 114 G CA 46.505 - 114 G N 111.350 - 115 A HN 8.070 - 115 A HA 4.210 - 115 A CA 53.985 - 115 A CB 18.205 - 115 A N 122.700 - 116 S HN 8.040 - 116 S HA 4.550 - 116 S CA 58.215 - 116 S CB 63.095 - 116 S N 113.810 - 117 T HN 7.550 - 117 T HA 3.890 - 117 T CA 62.435 - 117 T CB 69.025 - 117 T N 122.450 - 118 P HA 4.430 - 118 P CA 62.115 - 118 P CB 32.185 - 118 P CG 26.665 - 119 D HN 8.320 - 119 D HA 4.630 - 119 D CA 52.685 - 119 D CB 39.675 - 119 D N 119.980 - 120 L HN 6.950 - 120 L HA 4.060 - 120 L CA 54.955 - 120 L CB 42.275 - 120 L CG 25.685 - 120 L N 123.190 - 121 Q HN 8.410 - 121 Q HA 4.260 - 121 Q CA 57.885 - 121 Q CB 30.565 - 121 Q CG 33.165 - 121 Q N 127.380 - -S2 -1 0.44001250025 G -2 0.450378875374 A -3 0.465966295791 P -4 0.483511461035 E -5 0.484366531866 G -6 0.497931514959 P -7 0.492748681469 G -8 0.503218057694 P -9 0.494132797252 S -10 0.476299847571 G -11 0.448104633805 G -12 0.415433610327 A -13 0.444736281253 Q -14 0.464389967235 G -15 0.449056025072 G -16 0.430216936219 S -17 0.419483473664 I -18 0.460803373384 H -19 0.405352672037 S -20 0.359496038735 G -21 0.349681990833 R -22 0.392747145781 I -23 0.507402882916 A -24 0.599336885223 A -25 0.740663216909 V -26 0.790252917635 H -27 0.825991270356 N -28 0.844990313058 V -29 0.861755136354 P -30 0.877479129651 L -31 0.85624985913 S -32 0.833116653845 V -33 0.811428168462 L -34 0.797403925668 I -35 0.793716956852 R -36 0.752039870017 P -37 0.74077732184 L -38 0.685457972703 P -39 0.6888681341 S -40 0.702989443727 V -41 0.76973467264 L -42 0.814204754649 D -43 0.819542002209 P -44 0.837231883387 A -45 0.861920166019 K -46 0.897742511167 V -47 0.895068611253 Q -48 0.892995314425 S -49 0.898367825449 L -50 0.920436464065 V -51 0.933171585444 D -52 0.937874163937 T -53 0.938916573851 I -59 0.683145025968 S -60 0.696680768271 V -61 0.697257057578 P -62 0.726481809593 P -63 0.77134681389 I -64 0.84070932962 D -65 0.889288938249 V -66 0.904104626743 L -67 0.919090301938 W -68 0.903125896191 I -69 0.885576203939 K -70 0.837816592036 G -71 0.815645036151 A -72 0.787397941262 Q -73 0.796320506761 G -74 0.791711623952 G -75 0.82345422832 D -76 0.831604987533 Y -77 0.861827252866 F -78 0.844080114235 Y -79 0.82259239602 S -80 0.799039203875 F -81 0.816785765562 G -82 0.866060812267 G -83 0.914731474809 C -84 0.940027609719 H -85 0.932957064709 R -86 0.91405466792 Y -87 0.898709841176 A -88 0.899170896885 A -89 0.909037274843 Y -90 0.894638915055 Q -91 0.868003470945 Q -92 0.831809872758 L -93 0.822001354059 Q -94 0.834062798092 R -95 0.862855974835 E -96 0.877339455225 T -97 0.875898228515 I -98 0.858742927247 P -99 0.860675235156 A -100 0.848991517585 K -101 0.848980213915 L -102 0.842692955459 V -103 0.853417777833 Q -104 0.865873614956 S -105 0.875246457864 T -106 0.885122767112 L -107 0.885985853358 S -108 0.873390759908 D -109 0.853752983181 L -110 0.853321951281 R -111 0.866819260326 V -112 0.866198749319 Y -113 0.819529896102 L -114 0.737443655676 G -115 0.728073565838 A -116 0.745595899309 S -117 0.805983833517 T -118 0.756717283004 P -119 0.703780093135 D -120 0.637680638562 L -121 0.62274268078 Q - -pH -7.30 diff --git a/train_model/shifts/6605.tab b/train_model/shifts/6605.tab deleted file mode 100644 index 8fb49f4..0000000 --- a/train_model/shifts/6605.tab +++ /dev/null @@ -1,901 +0,0 @@ - -DATA SEQUENCE MKKATCLTDD QRWQSVLARD PNADGEFVFA VRTTGIFXRP SCRARHALRE -DATA SEQUENCE NVSFYANASE ALAAGFRPCK RCQPDKANPR QHRLDKITHA CRLLEQETPV -DATA SEQUENCE TLEALADQVA MSPFHLHRLF KATTGMTPKA WQQAWRARR - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 K HA 4.290 - 2 K C 175.944 - 2 K CA 56.363 - 2 K CB 33.333 - 2 K CG 24.523 - 3 K HN 8.330 - 3 K HA 4.340 - 3 K C 176.064 - 3 K CA 56.373 - 3 K CB 33.183 - 3 K CG 24.523 - 3 K N 124.100 - 4 A HN 8.240 - 4 A HA 4.320 - 4 A C 177.454 - 4 A CA 52.603 - 4 A CB 18.973 - 4 A N 126.280 - 5 T HN 8.330 - 5 T HA 4.400 - 5 T C 176.114 - 5 T CA 62.153 - 5 T CB 70.553 - 5 T N 114.440 - 6 C HN 8.640 - 6 C HA 4.520 - 6 C C 174.024 - 6 C CA 58.323 - 6 C CB 28.213 - 6 C N 122.440 - 7 L HN 8.210 - 7 L HA 4.440 - 7 L C 177.504 - 7 L CA 55.583 - 7 L CB 43.563 - 7 L N 123.590 - 8 T HN 7.730 - 8 T HA 4.480 - 8 T C 175.604 - 8 T CA 64.053 - 8 T CB 72.183 - 8 T N 110.160 - 9 D HN 8.710 - 9 D HA 3.790 - 9 D C 177.684 - 9 D CA 57.183 - 9 D CB 39.423 - 9 D N 122.660 - 10 D HN 8.000 - 10 D HA 4.500 - 10 D C 178.994 - 10 D CA 57.623 - 10 D CB 40.253 - 10 D N 118.970 - 11 Q HN 7.450 - 11 Q HA 3.980 - 11 Q C 179.424 - 11 Q CA 58.933 - 11 Q CB 28.413 - 11 Q CG 34.023 - 11 Q N 119.870 - 12 R HN 7.850 - 12 R HA 3.540 - 12 R C 178.034 - 12 R CA 59.853 - 12 R N 120.200 - 13 W HN 8.210 - 13 W HA 4.610 - 13 W C 177.104 - 13 W CA 58.803 - 13 W CB 30.013 - 13 W N 118.830 - 14 Q HN 7.640 - 14 Q HA 3.670 - 14 Q C 179.424 - 14 Q CA 59.173 - 14 Q CB 27.453 - 14 Q CG 33.463 - 14 Q N 115.800 - 15 S HN 7.680 - 15 S HA 4.320 - 15 S C 175.024 - 15 S CA 63.483 - 15 S N 116.550 - 16 V HN 7.540 - 16 V HA 3.700 - 16 V C 179.184 - 16 V CA 66.353 - 16 V CB 30.413 - 16 V N 122.800 - 17 L HN 7.880 - 17 L HA 3.190 - 17 L C 179.364 - 17 L CA 57.233 - 17 L CB 41.083 - 17 L N 118.770 - 18 A HN 7.260 - 18 A HA 4.120 - 18 A C 176.114 - 18 A CA 52.133 - 18 A CB 19.153 - 18 A N 117.430 - 19 R HN 7.910 - 19 R HA 4.350 - 19 R C 176.994 - 19 R CA 55.893 - 19 R CB 27.593 - 19 R N 120.720 - 20 D HN 7.450 - 20 D HA 4.560 - 20 D C 175.364 - 20 D CA 52.003 - 20 D CB 41.963 - 20 D N 117.420 - 21 P HA 4.000 - 21 P C 179.544 - 21 P CA 64.093 - 21 P CB 31.823 - 21 P CG 27.133 - 22 N HN 8.410 - 22 N HA 4.500 - 22 N C 175.824 - 22 N CA 55.283 - 22 N CB 37.833 - 22 N N 116.980 - 23 A HN 7.580 - 23 A HA 4.400 - 23 A C 177.334 - 23 A CA 51.993 - 23 A CB 18.773 - 23 A N 120.290 - 24 D HN 7.090 - 24 D HA 4.370 - 24 D C 177.914 - 24 D CA 56.633 - 24 D CB 39.143 - 24 D N 120.560 - 25 G HN 9.290 - 25 G HA2 3.890 - 25 G HA3 3.880 - 25 G C 175.344 - 25 G CA 44.693 - 25 G N 111.230 - 26 E HN 8.140 - 26 E HA 4.400 - 26 E C 176.004 - 26 E CA 57.993 - 26 E CB 30.433 - 26 E CG 36.253 - 26 E N 120.560 - 27 F HN 7.140 - 27 F HA 5.110 - 27 F C 173.914 - 27 F CA 56.453 - 27 F CB 38.573 - 27 F N 110.080 - 28 V HN 8.860 - 28 V HA 4.950 - 28 V C 174.674 - 28 V CA 60.023 - 28 V CB 34.793 - 28 V N 109.010 - 29 F HN 8.910 - 29 F HA 6.010 - 29 F C 170.954 - 29 F CA 54.803 - 29 F CB 43.013 - 29 F N 120.010 - 30 A HN 9.240 - 30 A HA 4.910 - 30 A C 175.304 - 30 A CA 50.243 - 30 A CB 20.793 - 30 A N 126.380 - 31 V HN 8.420 - 31 V HA 4.710 - 31 V C 178.034 - 31 V CA 62.603 - 31 V CB 32.603 - 31 V N 124.070 - 32 R HN 9.110 - 32 R HA 4.320 - 32 R C 177.504 - 32 R CA 59.423 - 32 R CB 30.413 - 32 R CG 26.753 - 32 R N 126.670 - 33 T HN 7.410 - 33 T HA 4.110 - 33 T C 176.644 - 33 T CA 62.633 - 33 T CB 67.773 - 33 T N 106.460 - 34 T HN 7.050 - 34 T HA 4.420 - 34 T C 177.004 - 34 T CA 61.693 - 34 T CB 69.703 - 34 T N 109.450 - 35 G HN 8.460 - 35 G HA2 3.950 - 35 G HA3 3.850 - 35 G C 174.374 - 35 G CA 46.293 - 35 G N 110.240 - 36 I HN 7.710 - 36 I HA 5.030 - 36 I C 174.664 - 36 I CA 61.123 - 36 I CB 40.343 - 36 I N 125.870 - 37 F HN 8.110 - 37 F HA 5.830 - 37 F C 173.044 - 37 F CA 54.813 - 37 F CB 42.453 - 37 F N 119.490 - 39 R HN 8.890 - 39 R HA 4.870 - 39 R C 175.244 - 39 R CA 54.483 - 39 R CB 29.773 - 39 R N 122.050 - 40 P HA 4.390 - 40 P C 175.824 - 40 P CA 65.973 - 40 P CB 31.413 - 41 S HN 8.230 - 41 S HA 3.670 - 41 S C 174.544 - 41 S CA 58.353 - 41 S CB 62.203 - 41 S N 107.280 - 42 C HN 7.800 - 42 C HA 3.890 - 42 C C 175.884 - 42 C CA 62.313 - 42 C CB 30.603 - 42 C N 125.390 - 43 R HN 8.230 - 43 R HA 4.140 - 43 R C 174.584 - 43 R CA 55.303 - 43 R CB 28.683 - 43 R N 123.900 - 44 A HN 8.010 - 44 A HA 4.120 - 44 A C 177.454 - 44 A CA 52.833 - 44 A CB 20.093 - 44 A N 121.060 - 45 R HN 9.040 - 45 R HA 3.770 - 45 R C 174.834 - 45 R CA 56.593 - 45 R CB 30.323 - 45 R N 120.610 - 46 H HN 8.740 - 46 H HA 4.590 - 46 H C 175.134 - 46 H CA 56.213 - 46 H CB 28.303 - 46 H N 120.160 - 47 A HN 8.340 - 47 A HA 4.450 - 47 A C 178.144 - 47 A CA 50.483 - 47 A CB 21.943 - 47 A N 125.230 - 48 L HN 9.490 - 48 L HA 4.550 - 48 L C 179.424 - 48 L CA 54.643 - 48 L CB 41.353 - 48 L N 119.400 - 49 R HN 8.370 - 49 R HA 2.640 - 49 R C 178.614 - 49 R CA 58.463 - 49 R CB 28.763 - 49 R CG 26.193 - 49 R N 123.290 - 50 E HN 8.970 - 50 E HA 3.830 - 50 E C 176.694 - 50 E CA 58.233 - 50 E CB 33.213 - 50 E N 114.900 - 51 N HN 7.930 - 51 N HA 4.990 - 51 N C 174.374 - 51 N CA 53.053 - 51 N CB 39.693 - 51 N N 116.470 - 52 V HN 7.360 - 52 V HA 5.050 - 52 V C 175.134 - 52 V CA 62.603 - 52 V CB 33.693 - 52 V N 121.440 - 53 S HN 8.790 - 53 S HA 4.380 - 53 S C 171.644 - 53 S CA 56.453 - 53 S CB 66.463 - 53 S N 121.440 - 54 F HN 8.320 - 54 F HA 5.350 - 54 F C 174.204 - 54 F CA 57.163 - 54 F CB 41.903 - 54 F N 118.300 - 55 Y HN 8.560 - 55 Y HA 4.700 - 55 Y C 175.304 - 55 Y CA 57.153 - 55 Y CB 43.013 - 55 Y N 117.540 - 56 A HN 8.950 - 56 A HA 4.280 - 56 A C 177.564 - 56 A CA 55.173 - 56 A CB 19.633 - 56 A N 122.420 - 57 N HN 7.030 - 57 N HA 4.500 - 57 N C 174.314 - 57 N CA 51.533 - 57 N CB 40.113 - 57 N N 104.200 - 58 A HN 8.780 - 58 A HA 3.810 - 58 A C 177.824 - 58 A CA 54.703 - 58 A CB 18.423 - 58 A N 120.160 - 59 S HN 8.130 - 59 S HA 4.030 - 59 S C 177.664 - 59 S CA 62.073 - 59 S CB 62.703 - 59 S N 113.580 - 60 E HN 7.940 - 60 E HA 3.970 - 60 E C 178.614 - 60 E CA 59.173 - 60 E CB 30.183 - 60 E CG 36.813 - 60 E N 121.790 - 61 A HN 6.710 - 61 A HA 2.670 - 61 A C 179.074 - 61 A CA 54.593 - 61 A CB 16.053 - 61 A N 121.940 - 62 L HN 7.980 - 62 L HA 4.450 - 62 L C 182.094 - 62 L CB 42.123 - 62 L N 119.460 - 63 A HN 7.640 - 63 A HA 4.050 - 63 A C 178.614 - 63 A CA 54.473 - 63 A CB 17.633 - 63 A N 122.250 - 64 A HN 7.000 - 64 A HA 4.320 - 64 A C 176.874 - 64 A CA 52.133 - 64 A CB 18.713 - 64 A N 118.460 - 65 G HN 7.520 - 65 G HA2 3.570 - 65 G HA3 3.730 - 65 G C 174.254 - 65 G CA 44.643 - 66 F HN 7.500 - 66 F HA 4.500 - 66 F C 174.084 - 66 F CA 58.093 - 66 F CB 41.333 - 66 F N 119.040 - 67 R HN 9.220 - 67 R HA 5.260 - 67 R C 173.384 - 67 R CA 52.373 - 67 R CB 30.873 - 67 R N 120.510 - 68 P HA 2.930 - 68 P C 176.874 - 68 P CA 62.673 - 68 P CB 31.963 - 68 P CG 27.313 - 69 C HN 7.290 - 69 C HA 4.130 - 69 C C 177.574 - 69 C CA 59.063 - 69 C CB 34.853 - 69 C N 127.600 - 70 K HN 9.800 - 70 K HA 4.370 - 70 K C 177.444 - 70 K CA 58.933 - 70 K CB 33.123 - 70 K N 129.100 - 71 R HN 9.690 - 71 R HA 4.400 - 71 R C 177.454 - 71 R CA 58.003 - 71 R CB 31.963 - 71 R N 121.550 - 72 C HN 8.210 - 72 C HA 4.960 - 72 C C 175.124 - 72 C CA 58.783 - 72 C CB 31.813 - 72 C N 116.060 - 73 Q HN 7.210 - 73 Q HA 4.200 - 73 Q C 174.804 - 73 Q CA 56.573 - 73 Q CB 27.993 - 73 Q N 116.760 - 74 P C 175.134 - 74 P CA 64.563 - 75 D HN 9.660 - 75 D HA 4.380 - 75 D C 174.594 - 75 D CA 53.403 - 75 D CB 39.703 - 75 D N 116.790 - 76 K HN 7.650 - 76 K HA 4.620 - 76 K C 175.944 - 76 K CA 54.243 - 76 K CB 34.153 - 76 K N 120.950 - 77 A HN 8.140 - 77 A HA 4.700 - 77 A CB 18.663 - 77 A N 115.990 - 78 N HN 8.160 - 78 N N 116.020 - 79 P C 176.984 - 79 P CA 65.963 - 80 R HN 6.910 - 80 R HA 4.060 - 80 R C 176.934 - 80 R CA 60.813 - 80 R N 117.290 - 81 Q HN 8.380 - 81 Q HA 4.360 - 81 Q C 177.104 - 81 Q CA 59.883 - 81 Q CB 32.153 - 81 Q N 120.510 - 82 H HN 8.080 - 82 H HA 3.930 - 82 H C 177.214 - 82 H CA 58.323 - 82 H N 116.960 - 83 R HN 7.380 - 83 R C 177.924 - 83 R CA 59.183 - 83 R CB 29.673 - 83 R CG 26.653 - 83 R N 118.210 - 84 L HN 7.560 - 84 L HA 3.970 - 84 L C 180.004 - 84 L CA 57.463 - 84 L CB 40.993 - 84 L N 119.660 - 85 D HN 8.460 - 85 D HA 4.360 - 85 D C 177.214 - 85 D CA 55.053 - 85 D CB 39.773 - 85 D N 120.640 - 86 K HN 7.430 - 86 K HA 4.210 - 86 K C 175.824 - 86 K CA 60.813 - 86 K N 120.300 - 87 I HN 7.400 - 87 I HA 3.750 - 87 I C 178.244 - 87 I CA 62.063 - 87 I CB 34.753 - 87 I N 118.420 - 88 T HN 8.400 - 88 T HA 3.830 - 88 T C 175.174 - 88 T CA 67.323 - 88 T CB 69.053 - 88 T N 118.640 - 89 H HN 7.770 - 89 H HA 4.310 - 89 H C 176.754 - 89 H CA 57.033 - 89 H N 120.650 - 90 A HN 8.110 - 90 A HA 3.930 - 90 A CA 55.643 - 90 A CB 17.553 - 90 A N 120.340 - 91 C HN 8.080 - 91 C HA 3.350 - 91 C C 175.944 - 91 C CA 64.823 - 91 C CB 26.763 - 91 C N 113.680 - 92 R HN 7.300 - 92 R HA 3.970 - 92 R C 180.584 - 92 R CA 58.713 - 92 R N 115.390 - 93 L HN 7.680 - 93 L HA 3.710 - 93 L C 177.574 - 93 L CB 41.933 - 93 L N 119.560 - 94 L HN 7.140 - 94 L HA 4.010 - 94 L C 176.414 - 94 L CA 55.863 - 94 L CB 44.153 - 94 L N 116.450 - 95 E HN 6.620 - 95 E HA 4.000 - 95 E CA 53.803 - 95 E N 120.750 - 96 Q HN 7.230 - 96 Q HA 4.290 - 96 Q N 115.520 - 97 E HN 8.660 - 97 E HA 4.210 - 97 E C 177.674 - 97 E CA 59.173 - 97 E CB 30.163 - 97 E CG 36.253 - 97 E N 119.160 - 98 T HN 7.760 - 98 T HA 4.280 - 98 T C 177.634 - 98 T CA 60.983 - 98 T CB 69.963 - 98 T N 116.450 - 100 V HN 8.220 - 100 V HA 4.230 - 100 V C 175.944 - 100 V CA 61.383 - 100 V CB 30.413 - 100 V N 118.610 - 101 T HN 7.960 - 101 T HA 4.600 - 101 T C 175.014 - 101 T CA 60.753 - 101 T N 117.330 - 102 L HN 8.770 - 102 L HA 3.940 - 102 L C 178.724 - 102 L CA 58.163 - 102 L CB 41.413 - 102 L N 123.140 - 103 E HN 8.570 - 103 E HA 3.740 - 103 E C 178.374 - 103 E CA 59.473 - 103 E CB 29.093 - 103 E CG 36.253 - 103 E N 116.070 - 104 A HN 7.450 - 104 A HA 4.140 - 104 A C 180.934 - 104 A CA 54.713 - 104 A CB 18.183 - 104 A N 122.310 - 105 L HN 8.200 - 105 L HA 3.700 - 105 L C 178.024 - 105 L CA 57.923 - 105 L N 120.990 - 106 A HN 8.380 - 106 A HA 3.810 - 106 A C 179.774 - 106 A CA 56.123 - 106 A CB 17.773 - 106 A N 120.110 - 107 D HN 7.590 - 107 D HA 4.410 - 107 D C 178.954 - 107 D CA 56.923 - 107 D CB 41.353 - 107 D N 116.500 - 108 Q HN 7.430 - 108 Q HA 4.080 - 108 Q C 178.034 - 108 Q CA 58.703 - 108 Q CB 29.963 - 108 Q CG 35.143 - 108 Q N 116.070 - 109 V HN 7.670 - 109 V HA 4.320 - 109 V C 174.554 - 109 V CA 61.433 - 109 V CB 31.513 - 109 V N 110.840 - 110 A HN 7.740 - 110 A HA 4.080 - 110 A C 175.594 - 110 A CA 52.943 - 110 A CB 15.593 - 110 A N 122.990 - 111 M HN 7.750 - 111 M HA 4.610 - 111 M C 173.734 - 111 M CA 55.423 - 111 M CB 35.493 - 111 M N 119.030 - 112 S HN 9.180 - 112 S HA 4.360 - 112 S CA 57.373 - 112 S N 120.060 - 113 P HA 4.700 - 113 P CB 32.193 - 113 P CG 26.863 - 114 F HN 8.130 - 114 F HA 4.290 - 114 F CA 56.523 - 114 F N 117.180 - 115 H HN 7.630 - 115 H HA 4.200 - 115 H C 177.224 - 115 H CA 57.893 - 115 H N 120.200 - 116 L HA 3.920 - 116 L C 177.344 - 116 L CA 58.443 - 117 H HN 8.210 - 117 H HA 4.110 - 117 H C 177.084 - 117 H CA 62.933 - 117 H N 119.180 - 118 R HN 7.790 - 118 R HA 4.260 - 118 R C 180.454 - 118 R CA 59.633 - 118 R N 114.730 - 119 L HN 8.570 - 119 L HA 4.110 - 119 L C 179.924 - 119 L CA 57.463 - 119 L CB 41.953 - 119 L N 123.300 - 120 F HN 9.550 - 120 F HA 3.600 - 120 F C 178.884 - 120 F CA 62.073 - 120 F CB 39.143 - 120 F N 125.510 - 121 K HN 8.420 - 121 K HA 4.410 - 121 K C 179.624 - 121 K CA 58.683 - 121 K CB 36.583 - 121 K N 123.120 - 122 A HN 8.020 - 122 A HA 4.080 - 122 A C 179.814 - 122 A CA 54.903 - 122 A CB 18.873 - 122 A N 121.390 - 123 T HN 7.730 - 123 T HA 3.910 - 123 T C 175.544 - 123 T CA 65.903 - 123 T CB 69.963 - 123 T N 112.070 - 124 T HN 8.200 - 124 T HA 4.250 - 124 T C 176.294 - 124 T CA 63.883 - 124 T CB 72.713 - 124 T N 109.260 - 125 G HN 7.880 - 125 G HA2 3.960 - 125 G HA3 3.860 - 125 G C 173.274 - 125 G CA 45.123 - 125 G N 110.850 - 126 M HN 8.540 - 126 M HA 4.980 - 126 M C 173.274 - 126 M CA 54.273 - 126 M CB 41.573 - 126 M N 119.750 - 127 T HN 7.980 - 127 T HA 4.150 - 127 T C 177.614 - 127 T CA 60.513 - 127 T CB 66.693 - 127 T N 108.460 - 129 K HN 8.360 - 129 K HA 4.470 - 129 K C 176.414 - 129 K CA 57.763 - 129 K N 122.470 - 130 A HN 7.780 - 130 A HA 4.190 - 130 A C 175.654 - 130 A CA 55.563 - 130 A N 121.620 - 131 W HN 8.150 - 131 W HA 4.120 - 131 W C 176.444 - 131 W CA 61.453 - 131 W CB 32.663 - 131 W N 122.290 - 132 Q HN 8.070 - 132 Q C 176.524 - 132 Q CA 55.493 - 132 Q N 127.400 - 134 A HN 8.200 - 134 A HA 4.090 - 134 A C 177.454 - 134 A CA 52.833 - 134 A N 122.770 - 135 W HN 7.730 - 135 W HA 4.160 - 135 W N 120.350 - 136 R HN 8.210 - 136 R HA 3.420 - 136 R C 177.924 - 136 R CA 59.143 - 136 R CB 30.323 - 136 R N 118.220 - 137 A HN 7.440 - 137 A HA 4.150 - 137 A C 177.794 - 137 A CA 53.063 - 137 A CB 18.613 - 137 A N 118.960 - 138 R HN 6.980 - 138 R HA 4.170 - 138 R C 175.244 - 138 R CA 56.353 - 138 R CB 29.873 - 138 R CG 26.753 - 138 R N 117.580 - 139 R HN 7.120 - 139 R HA 3.840 - 139 R N 125.870 - -S2 -2 0.269627834092 K -3 0.307509153702 K -4 0.359850839137 A -5 0.415593790004 T -6 0.469969315403 C -7 0.578835671679 L -8 0.745818223423 T -9 0.884334294272 D -10 0.9115527446 D -11 0.900104182613 Q -12 0.891554078622 R -13 0.878447203162 W -14 0.890625915571 Q -15 0.89520231949 S -16 0.905950709798 V -17 0.887673461807 L -18 0.853530822349 A -19 0.823114730606 R -20 0.815539696239 D -21 0.806264966648 P -22 0.815616295326 N -23 0.813379905417 A -24 0.826358018146 D -25 0.819101102306 G -26 0.83985320527 E -27 0.878231374609 F -28 0.921958218305 V -29 0.933229034382 F -30 0.90786320343 A -31 0.87534723079 V -32 0.839924211221 R -33 0.798507172061 T -34 0.772726392717 T -35 0.786951663418 G -36 0.842316357431 I -37 0.895670129524 F -39 0.860312644841 R -40 0.850574408319 P -41 0.853321213581 S -42 0.852041580459 C -43 0.797449822529 R -44 0.744386974728 A -45 0.720267520959 R -46 0.732750789649 H -47 0.788162446553 A -48 0.841067106599 L -49 0.888073335177 R -50 0.875975911617 E -51 0.847818005474 N -52 0.838175028682 V -53 0.835258082733 S -54 0.836776289706 F -55 0.825167076011 Y -56 0.826618163555 A -57 0.843963680216 N -58 0.864126139172 A -59 0.891060568409 S -60 0.905023623939 E -61 0.912759531288 A -62 0.885367509807 L -63 0.839096081542 A -64 0.786330129234 A -65 0.770883505238 G -66 0.796967743832 F -67 0.851349274019 R -68 0.887831927614 P -69 0.881685235668 C -70 0.845881627443 K -71 0.825015679556 R -72 0.823541318331 C -73 0.837751534778 Q -74 0.835118711879 P -75 0.827739730116 D -76 0.822667986573 K -77 0.825463039355 A -78 0.833317959485 N -79 0.844828149615 P -80 0.868385937301 R -81 0.885698254788 Q -82 0.902342340192 H -83 0.899148296913 R -84 0.889210305204 L -85 0.871000283683 D -86 0.86695922784 K -87 0.869971954817 I -88 0.883039862514 T -89 0.897115984314 H -90 0.914198740997 A -91 0.923884513933 C -92 0.910021244586 R -93 0.880116337078 L -94 0.858537526379 L -95 0.854228445439 E -96 0.864995766785 Q -97 0.868369939624 E -98 0.853321592019 T -100 0.768399081977 V -101 0.778245549018 T -102 0.830331815143 L -103 0.877540812706 E -104 0.885872821458 A -105 0.889671401095 L -106 0.89614605908 A -107 0.899628815254 D -108 0.883256319076 Q -109 0.851092373233 V -110 0.825268822707 A -111 0.815622081182 M -112 0.827299287663 S -113 0.846995319353 P -114 0.859898108764 F -115 0.879122917366 H -116 0.893065923544 L -117 0.91212885085 H -118 0.914985419481 R -119 0.911219827751 L -120 0.90708961067 F -121 0.889272960984 K -122 0.870140820444 A -123 0.836860390511 T -124 0.822365215293 T -125 0.82642354007 G -126 0.852961759313 M -127 0.862359317164 T -129 0.830161627609 K -130 0.828822006991 A -131 0.823747389749 W -132 0.76958622932 Q -134 0.733626348271 A -135 0.784217073708 W -136 0.82464095739 R -137 0.797679446465 A -138 0.728891243443 R -139 0.690430453641 R - -pH -6.50 diff --git a/train_model/shifts/6611.tab b/train_model/shifts/6611.tab deleted file mode 100644 index 6309db3..0000000 --- a/train_model/shifts/6611.tab +++ /dev/null @@ -1,713 +0,0 @@ -REMARK 56 P HA 4.152 105.793 62.199 -REMARK 56 P CA 64.498 105.793 62.199 -REMARK 56 P CB 32.098 105.793 62.199 -REMARK 56 P CG 27.900 105.793 62.199 -REMARK 57 D HN 8.570 103.430 62.199 -REMARK 57 D HA 4.602 103.430 62.199 -REMARK 57 D CA 52.198 103.430 62.199 -REMARK 57 D CB 39.398 103.430 62.199 -REMARK 57 D N 112.938 103.430 62.199 -REMARK 59 D HN 7.790 112.700 62.199 -REMARK 59 D HA 4.712 112.700 62.199 -REMARK 59 D CA 53.398 112.700 62.199 -REMARK 59 D CB 43.098 112.700 62.199 -REMARK 59 D N 118.808 112.700 62.199 -REMARK 86 D HN 8.330 122.573 62.199 -REMARK 86 D HA 4.342 122.573 62.199 -REMARK 86 D CA 57.498 122.573 62.199 -REMARK 86 D CB 40.598 122.573 62.199 -REMARK 86 D N 118.538 122.573 62.199 - -DATA SEQUENCE MKRVLVVDDE ESITSSLSAI LEEEGYHPDT AKTLREAEKK IKELFFPVIV -DATA SEQUENCE LDVWMPDGDG VNFIDFIKEN SPDSVVIVIT GHGSVDTAVK AIKKGAYEFL -DATA SEQUENCE EKPFSVERFL LTIKHAFEEY S - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 K HA 4.422 - 2 K CA 55.998 - 2 K CB 32.898 - 2 K CG 24.898 - 3 R HN 8.030 - 3 R HA 5.192 - 3 R CA 56.698 - 3 R CB 32.898 - 3 R CG 28.798 - 3 R N 123.938 - 4 V HN 7.400 - 4 V HA 4.992 - 4 V CA 59.998 - 4 V CB 36.998 - 4 V N 118.838 - 5 L HN 7.770 - 5 L HA 4.532 - 5 L CA 52.698 - 5 L CB 42.198 - 5 L CG 26.798 - 5 L N 128.538 - 6 V HN 8.760 - 6 V HA 4.492 - 6 V CA 61.798 - 6 V CB 32.498 - 6 V N 127.938 - 7 V HN 9.310 - 7 V HA 4.812 - 7 V CA 60.598 - 7 V CB 31.598 - 7 V N 130.638 - 8 D HN 7.650 - 8 D HA 4.772 - 8 D CA 54.498 - 8 D CB 43.198 - 8 D N 122.738 - 9 D HN 8.950 - 9 D HA 4.682 - 9 D CA 54.798 - 9 D CB 42.498 - 9 D N 124.588 - 10 E HN 8.580 - 10 E HA 4.362 - 10 E CA 56.498 - 10 E CB 29.898 - 10 E CG 36.998 - 10 E N 121.938 - 11 E HN 8.590 - 11 E N 130.168 - 12 S HA 4.152 - 12 S CA 60.898 - 12 S CB 62.398 - 13 I HN 7.280 - 13 I HA 3.962 - 13 I CA 61.998 - 13 I CB 36.598 - 13 I N 122.838 - 14 T HN 8.060 - 14 T HA 3.712 - 14 T CA 66.498 - 14 T CB 67.598 - 14 T N 112.788 - 15 S HN 8.530 - 15 S HA 4.272 - 15 S CA 61.298 - 15 S CB 62.598 - 15 S N 118.538 - 16 S HN 7.320 - 16 S HA 4.302 - 16 S CA 61.298 - 16 S CB 62.998 - 16 S N 118.538 - 17 L HN 8.490 - 17 L HA 4.072 - 17 L CA 57.798 - 17 L CB 40.898 - 17 L CG 26.298 - 17 L N 120.538 - 18 S HN 7.920 - 18 S HA 3.952 - 18 S CA 63.298 - 18 S CB 62.598 - 18 S N 114.038 - 19 A HN 7.300 - 19 A HA 4.242 - 19 A CA 55.498 - 19 A CB 18.198 - 19 A N 123.738 - 20 I HN 7.660 - 20 I HA 3.982 - 20 I CA 64.098 - 20 I CB 38.898 - 20 I N 118.738 - 21 L HN 8.260 - 21 L HA 4.082 - 21 L CA 58.198 - 21 L CB 41.798 - 21 L CG 27.098 - 21 L N 119.438 - 22 E HN 8.310 - 22 E HA 4.372 - 22 E CA 59.398 - 22 E CB 29.798 - 22 E CG 36.698 - 22 E N 120.438 - 23 E HN 7.890 - 23 E HA 4.072 - 23 E CA 59.298 - 23 E CB 29.498 - 23 E CG 36.298 - 23 E N 121.808 - 24 E HN 7.510 - 24 E HA 4.312 - 24 E CA 55.698 - 24 E CB 30.098 - 24 E CG 36.498 - 24 E N 116.638 - 25 G HN 7.500 - 25 G HA2 3.560 - 25 G HA3 3.880 - 25 G CA 45.498 - 25 G N 106.238 - 26 Y HN 7.880 - 26 Y HA 4.572 - 26 Y CA 57.098 - 26 Y CB 39.598 - 26 Y N 119.338 - 27 H HN 8.350 - 27 H HA 5.222 - 27 H CA 53.798 - 27 H CB 31.198 - 27 H N 118.938 - 28 P HA 5.642 - 28 P CA 62.198 - 28 P CB 33.098 - 28 P CG 26.698 - 29 D HN 8.920 - 29 D HA 4.992 - 29 D CA 52.798 - 29 D CB 45.098 - 29 D N 121.638 - 30 T HN 8.850 - 30 T HA 5.492 - 30 T CA 59.998 - 30 T CB 72.598 - 30 T N 113.238 - 31 A HN 8.590 - 31 A HA 4.622 - 31 A CA 50.998 - 31 A CB 22.198 - 31 A N 123.038 - 32 K HN 8.320 - 32 K HA 4.562 - 32 K CA 56.198 - 32 K CB 33.698 - 32 K CG 25.098 - 32 K N 119.638 - 33 T HN 7.120 - 33 T HA 4.222 - 33 T CA 59.098 - 33 T CB 71.998 - 33 T N 105.338 - 34 L HN 11.100 - 34 L HA 3.452 - 34 L CA 57.498 - 34 L CB 39.398 - 34 L CG 25.998 - 34 L N 126.638 - 35 R HN 8.560 - 35 R HA 3.882 - 35 R CA 59.298 - 35 R CB 30.098 - 35 R CG 26.498 - 35 R N 120.638 - 36 E HN 7.820 - 36 E HA 3.992 - 36 E CA 58.798 - 36 E CB 30.398 - 36 E CG 36.798 - 36 E N 120.338 - 37 A HN 7.820 - 37 A HA 3.672 - 37 A CA 55.698 - 37 A CB 18.798 - 37 A N 123.038 - 38 E HN 8.510 - 38 E HA 3.792 - 38 E CA 59.698 - 38 E CB 29.998 - 38 E CG 35.998 - 38 E N 117.738 - 39 K HN 6.810 - 39 K HA 4.012 - 39 K CA 59.298 - 39 K CB 32.698 - 39 K CG 24.898 - 39 K N 116.838 - 40 K HN 7.760 - 40 K HA 4.242 - 40 K CA 60.498 - 40 K CB 33.098 - 40 K CG 26.898 - 40 K N 118.238 - 41 I HN 8.490 - 41 I HA 4.312 - 41 I CA 64.498 - 41 I CB 38.698 - 41 I N 117.838 - 42 K HN 7.430 - 42 K HA 4.252 - 42 K CA 57.898 - 42 K CB 32.598 - 42 K CG 28.998 - 42 K N 115.738 - 43 E HN 7.570 - 43 E HA 4.262 - 43 E CA 57.998 - 43 E CB 31.498 - 43 E CG 36.598 - 43 E N 118.938 - 44 L HN 8.080 - 44 L HA 4.432 - 44 L CA 53.798 - 44 L CB 46.398 - 44 L CG 26.498 - 44 L N 121.938 - 45 F HN 7.500 - 45 F HA 4.982 - 45 F CA 55.798 - 45 F CB 39.198 - 45 F N 117.738 - 46 F HN 9.080 - 46 F HA 4.432 - 46 F CA 54.698 - 46 F CB 39.798 - 46 F N 129.938 - 47 P HA 3.772 - 47 P CA 63.998 - 47 P CB 32.098 - 47 P CG 27.298 - 48 V HN 6.510 - 48 V HA 4.692 - 48 V CA 60.598 - 48 V CB 35.598 - 48 V N 113.088 - 49 I HN 8.710 - 49 I HA 4.652 - 49 I CA 60.098 - 49 I CB 42.498 - 49 I N 127.638 - 50 V HN 9.340 - 50 V HA 4.972 - 50 V CA 60.598 - 50 V CB 32.998 - 50 V N 129.878 - 51 L HN 9.030 - 51 L HA 5.162 - 51 L CA 53.698 - 51 L CB 48.398 - 51 L CG 27.098 - 51 L N 129.538 - 52 D HN 7.990 - 52 D HA 5.292 - 52 D CA 53.298 - 52 D CB 41.498 - 52 D N 126.938 - 53 V HN 7.350 - 53 V HA 3.762 - 53 V CA 64.498 - 53 V CB 31.898 - 53 V N 116.838 - 54 W CA 57.098 - 54 W CB 29.898 - 54 W N 124.938 - 54 W HN 8.720 - 54 W HA 4.862 - 55 M HN 7.360 - 55 M N 124.438 - 58 G HN 6.990 - 58 G HA2 3.620 - 58 G HA3 4.010 - 58 G CA 45.498 - 58 G N 106.738 - 60 G HN 9.030 - 60 G HA2 3.680 - 60 G HA3 4.020 - 60 G CA 46.898 - 60 G N 116.238 - 61 V HN 8.020 - 61 V HA 3.692 - 61 V CA 66.698 - 61 V CB 30.498 - 61 V N 119.838 - 62 N HN 7.900 - 62 N HA 4.452 - 62 N CA 55.498 - 62 N CB 37.898 - 62 N N 118.788 - 63 F HN 7.670 - 63 F HA 4.492 - 63 F CA 60.298 - 63 F CB 39.898 - 63 F N 121.368 - 64 I HN 7.690 - 64 I HA 3.402 - 64 I CA 66.398 - 64 I CB 37.598 - 64 I N 119.638 - 65 D HN 7.330 - 65 D HA 4.372 - 65 D CA 57.998 - 65 D CB 40.198 - 65 D N 118.338 - 66 F HN 7.000 - 66 F HA 4.002 - 66 F CA 61.598 - 66 F CB 38.398 - 66 F N 121.268 - 67 I HN 7.580 - 67 I HA 3.022 - 67 I CA 66.198 - 67 I CB 37.998 - 67 I N 122.538 - 68 K HN 8.370 - 68 K HA 3.862 - 68 K CA 58.498 - 68 K CB 31.398 - 68 K CG 24.798 - 68 K N 118.638 - 69 E HN 7.250 - 69 E HA 4.032 - 69 E CA 58.298 - 69 E CB 30.498 - 69 E CG 36.098 - 69 E N 115.438 - 70 N HN 7.350 - 70 N HA 4.512 - 70 N CA 55.298 - 70 N CB 40.998 - 70 N N 114.038 - 71 S HN 8.860 - 71 S HA 4.802 - 71 S CA 55.298 - 71 S CB 62.198 - 71 S N 116.738 - 72 P HA 4.352 - 72 P CA 65.198 - 72 P CB 32.098 - 72 P CG 26.898 - 73 D HN 8.310 - 73 D HA 4.752 - 73 D CA 55.098 - 73 D CB 40.998 - 73 D N 116.538 - 74 S HN 8.080 - 74 S HA 4.372 - 74 S CA 61.198 - 74 S CB 63.898 - 74 S N 118.438 - 75 V HN 8.540 - 75 V HA 3.952 - 75 V CA 62.298 - 75 V CB 32.698 - 75 V N 127.238 - 76 V HN 8.650 - 76 V HA 4.972 - 76 V CA 61.298 - 76 V CB 34.198 - 76 V N 126.538 - 77 I HN 9.290 - 77 I HA 5.272 - 77 I CA 58.598 - 77 I CB 41.298 - 77 I N 130.338 - 78 V HA 5.312 - 78 V CA 60.198 - 78 V CB 33.398 - 79 I HN 8.470 - 79 I HA 4.492 - 79 I CA 59.898 - 79 I CB 40.798 - 79 I N 122.438 - 80 T HN 8.220 - 80 T HA 4.952 - 80 T CA 59.898 - 80 T CB 69.898 - 80 T N 126.038 - 85 V HA 3.412 - 85 V CA 66.598 - 85 V CB 31.698 - 87 T HN 7.600 - 87 T HA 3.862 - 87 T CA 66.198 - 87 T CB 68.798 - 87 T N 116.138 - 88 A HN 7.420 - 88 A HA 3.052 - 88 A CA 55.298 - 88 A CB 17.998 - 88 A N 124.738 - 89 V HN 7.930 - 89 V HA 3.272 - 89 V CA 66.998 - 89 V CB 31.898 - 89 V N 116.738 - 90 K HN 7.450 - 90 K HA 3.862 - 90 K CA 59.798 - 90 K CB 32.898 - 90 K CG 25.598 - 90 K N 118.738 - 91 A HN 8.070 - 91 A HA 3.922 - 91 A CA 55.298 - 91 A CB 18.298 - 91 A N 119.738 - 92 I HN 8.120 - 92 I HA 4.072 - 92 I CA 62.598 - 92 I CB 35.798 - 92 I N 118.938 - 93 K HN 8.410 - 93 K HA 4.032 - 93 K CA 59.998 - 93 K N 122.438 - 94 K HN 7.570 - 94 K HA 4.232 - 94 K CA 57.298 - 94 K CB 33.698 - 94 K N 117.438 - 95 G HN 7.660 - 95 G HA2 3.680 - 95 G HA3 4.410 - 95 G CA 44.798 - 95 G N 104.138 - 96 A HN 8.240 - 96 A HA 4.312 - 96 A CA 53.198 - 96 A CB 18.598 - 96 A N 123.838 - 97 Y HN 9.260 - 97 Y HA 4.372 - 97 Y CA 59.498 - 97 Y CB 41.498 - 97 Y N 123.038 - 98 E HN 7.380 - 98 E HA 4.512 - 98 E CA 54.198 - 98 E CB 35.498 - 98 E CG 36.598 - 98 E N 114.438 - 99 F HA 5.512 - 99 F CA 55.998 - 99 F CB 43.198 - 100 L HN 8.870 - 100 L HA 4.592 - 100 L CA 53.298 - 100 L CB 45.098 - 100 L CG 27.098 - 100 L N 126.038 - 101 E HN 8.290 - 101 E HA 4.872 - 101 E CA 54.998 - 101 E CB 31.898 - 101 E CG 37.498 - 101 E N 122.038 - 102 K HN 8.180 - 102 K N 123.138 - 103 P HA 4.392 - 103 P CA 62.298 - 103 P CB 33.898 - 103 P CG 24.798 - 104 F HN 7.310 - 104 F HA 5.212 - 104 F CA 53.498 - 104 F CB 40.998 - 104 F N 118.738 - 105 S HN 8.690 - 105 S HA 4.642 - 105 S CA 56.698 - 105 S CB 64.398 - 105 S N 116.838 - 106 V HN 8.820 - 106 V HA 3.782 - 106 V CA 67.198 - 106 V CB 31.598 - 106 V N 127.938 - 107 E HN 8.570 - 107 E HA 4.022 - 107 E CA 60.398 - 107 E CB 29.398 - 107 E CG 36.598 - 107 E N 120.038 - 108 R HN 7.760 - 108 R HA 4.062 - 108 R CA 58.798 - 108 R CB 29.998 - 108 R CG 27.098 - 108 R N 120.438 - 109 F HN 8.270 - 109 F HA 3.842 - 109 F CA 61.898 - 109 F CB 39.498 - 109 F N 122.538 - 110 L HN 8.830 - 110 L HA 3.682 - 110 L CA 57.898 - 110 L CB 41.698 - 110 L CG 27.098 - 110 L N 119.138 - 111 L HN 7.970 - 111 L HA 3.982 - 111 L CA 58.098 - 111 L CB 41.998 - 111 L CG 26.698 - 111 L N 121.538 - 112 T HN 7.550 - 112 T HA 3.922 - 112 T CA 67.398 - 112 T CB 68.398 - 112 T N 116.738 - 113 I HN 7.520 - 113 I HA 3.362 - 113 I CA 63.198 - 113 I CB 35.898 - 113 I N 121.238 - 114 K HN 7.940 - 114 K HA 4.042 - 114 K CA 60.298 - 114 K CB 32.398 - 114 K CG 25.198 - 114 K N 120.338 - 115 H HN 8.110 - 115 H HA 4.502 - 115 H CA 58.098 - 115 H CB 28.798 - 115 H N 117.638 - 116 A HN 8.120 - 116 A HA 3.652 - 116 A CA 54.998 - 116 A CB 18.698 - 116 A N 123.138 - 117 F HN 7.690 - 117 F HA 4.292 - 117 F CA 61.398 - 117 F CB 40.198 - 117 F N 114.638 - 118 E HN 7.890 - 118 E HA 4.192 - 118 E CA 58.298 - 118 E CB 29.798 - 118 E CG 36.698 - 118 E N 120.138 - 119 E HN 7.920 - 119 E HA 4.202 - 119 E CA 57.398 - 119 E CB 30.098 - 119 E CG 36.198 - 119 E N 119.238 - 120 Y HN 7.630 - 120 Y HA 4.592 - 120 Y CA 58.298 - 120 Y CB 39.098 - 120 Y N 119.738 - 121 S HN 7.480 - 121 S HA 4.262 - 121 S CA 59.898 - 121 S CB 64.798 - 121 S N 122.838 - -S2 -2 0.818198738882 K -3 0.840949916482 R -4 0.879742779612 V -5 0.88255521288 L -6 0.873102177982 V -7 0.864719987534 V -8 0.812543061689 D -9 0.771137783485 D -10 0.742416903458 E -11 0.76748472057 E -12 0.814102572726 S -13 0.853237098847 I -14 0.881708064849 T -15 0.867897744955 S -16 0.871862901155 S -17 0.86976921569 L -18 0.879981201611 S -19 0.865059151509 A -20 0.850286581572 I -21 0.846153293871 L -22 0.83164910335 E -23 0.800048408218 E -24 0.708972175003 E -25 0.661463062805 G -26 0.680180625197 Y -27 0.760620952855 H -28 0.854207469837 P -29 0.871650021932 D -30 0.877997449217 T -31 0.856828340425 A -32 0.857831040851 K -33 0.870867494664 T -34 0.892670145856 L -35 0.894977958889 R -36 0.892283608712 E -37 0.893988391886 A -38 0.896559082401 E -39 0.88960680316 K -40 0.872959222139 K -41 0.851661993155 I -42 0.830098649215 K -43 0.822755962028 E -44 0.826106329816 L -45 0.839624499882 F -46 0.855993614346 F -47 0.873097349086 P -48 0.893599418863 V -49 0.904368758715 I -50 0.912125600259 V -51 0.903297684534 L -52 0.864386304133 D -53 0.789529258471 V -54 0.693424596435 W -55 0.635810309862 M -58 0.694768194104 G -60 0.833284052308 G -61 0.859367596425 V -62 0.867349446723 N -63 0.878681529096 F -64 0.903633020199 I -65 0.921608812744 D -66 0.925893894599 F -67 0.921439866044 I -68 0.90560943402 K -69 0.886780494902 E -70 0.852346140555 N -71 0.812970796854 S -72 0.783497434441 P -73 0.770389887275 D -74 0.790660388901 S -75 0.831232629854 V -76 0.886646433255 V -77 0.91896755301 I -78 0.920686687643 V -79 0.903100696564 I -80 0.896605566309 T -85 0.929115993001 V -87 0.931004309984 T -88 0.932122268329 A -89 0.92602764273 V -90 0.901589582133 K -91 0.874381130463 A -92 0.835247138115 I -93 0.822639762372 K -94 0.77239695092 K -95 0.752838558619 G -96 0.747501273892 A -97 0.807183175143 Y -98 0.86526442182 E -99 0.895052662743 F -100 0.868556566587 L -101 0.820670390319 E -102 0.809719268547 K -103 0.82133874615 P -104 0.869705999833 F -105 0.88456514509 S -106 0.898983820916 V -107 0.895655734901 E -108 0.895367177692 R -109 0.894762921712 F -110 0.898042686452 L -111 0.901918918573 L -112 0.907790882771 T -113 0.900849382277 I -114 0.892639645659 K -115 0.881424331548 H -116 0.876335784491 A -117 0.85414120997 F -118 0.768172185444 E -119 0.69752395626 E -120 0.647748867297 Y -121 0.645648595476 S - -pH -7.00 diff --git a/train_model/shifts/6617.tab b/train_model/shifts/6617.tab deleted file mode 100644 index fcc3f65..0000000 --- a/train_model/shifts/6617.tab +++ /dev/null @@ -1,792 +0,0 @@ - -DATA SEQUENCE LYGPGDEDPN PKHPKTPDKc DPSLSLDAIT SLRGETMIFK DRFFWRLHPQ -DATA SEQUENCE QVDAELFLTK SFWPELPNRI DAAYEHPSHD LIFIFRGRKF WALNGYDILE -DATA SEQUENCE GYPKKISELG LPKEVKKISA AVHFEDTGKT LLFSGNQVWR YDDTNHIMDK -DATA SEQUENCE DYPRLIEEDF PGIGDKVDAV YEKNGYIYFF NGPIQFEYSI WSNRIVRVMP -DATA SEQUENCE ANSILWc - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 L CA 55.038 - 1 L CB 42.460 - 2 Y HN 8.265 - 2 Y CA 57.270 - 2 Y CB 38.864 - 2 Y N 121.890 - 3 G HN 8.187 - 3 G CA 43.688 - 3 G N 111.246 - 4 P CA 63.597 - 4 P CB 31.877 - 5 G HN 8.527 - 5 G CA 44.644 - 5 G N 111.169 - 6 D HN 8.165 - 6 D CA 55.207 - 6 D CB 41.262 - 6 D N 121.342 - 7 E HN 8.310 - 7 E CA 56.366 - 7 E CB 30.231 - 7 E N 121.240 - 8 D HN 8.159 - 8 D CA 51.958 - 8 D CB 41.192 - 8 D N 123.854 - 9 P CA 63.313 - 9 P CB 32.231 - 10 N HN 8.408 - 10 N CA 52.340 - 10 N CB 38.852 - 10 N N 120.652 - 11 P CA 63.493 - 11 P CB 31.991 - 12 K HN 8.182 - 12 K CA 56.254 - 12 K CB 32.651 - 12 K N 120.530 - 13 H HN 8.074 - 13 H CA 53.525 - 13 H CB 29.551 - 13 H N 120.742 - 14 P CA 63.073 - 14 P CB 32.231 - 15 K HN 8.562 - 15 K CA 56.187 - 15 K CB 32.772 - 15 K N 122.866 - 16 T HN 8.023 - 16 T CA 59.414 - 16 T CB 68.953 - 16 T N 118.564 - 17 P CA 63.073 - 17 P CB 32.111 - 18 D HN 8.058 - 18 D CA 51.003 - 18 D CB 40.172 - 18 D N 119.114 - 20 c CA 58.784 - 20 c N 115.139 - 22 P CA 64.393 - 22 P CB 32.111 - 23 S HN 8.683 - 23 S CA 57.677 - 23 S CB 63.633 - 23 S N 115.129 - 24 L HN 7.534 - 24 L CA 57.111 - 24 L CB 43.002 - 24 L N 125.757 - 25 S HN 7.670 - 25 S CA 55.436 - 25 S CB 66.153 - 25 S N 119.343 - 26 L HN 9.568 - 26 L CA 54.283 - 26 L CB 45.042 - 26 L N 122.887 - 27 D HN 7.736 - 27 D CA 55.742 - 27 D CB 41.012 - 27 D N 118.392 - 28 A HN 7.543 - 28 A CA 52.050 - 28 A CB 22.101 - 28 A N 119.316 - 29 I HN 8.807 - 29 I CA 60.548 - 29 I CB 43.202 - 29 I N 123.038 - 30 T HN 8.775 - 30 T CA 60.102 - 30 T CB 69.313 - 30 T N 119.461 - 33 R CA 54.735 - 33 R N 123.985 - 34 G CA 44.949 - 34 G N 106.311 - 35 E CA 55.194 - 35 E N 121.296 - 37 M CA 53.962 - 37 M CB 35.212 - 37 M N 126.609 - 38 I HN 8.920 - 38 I CA 60.093 - 38 I CB 41.342 - 38 I N 123.883 - 39 F HN 9.104 - 39 F CA 58.666 - 39 F CB 40.412 - 39 F N 125.548 - 40 K HN 8.925 - 40 K CA 55.652 - 40 K CB 35.412 - 40 K N 123.117 - 41 D HN 9.689 - 41 D CA 56.200 - 41 D CB 40.112 - 41 D N 129.569 - 42 R HN 7.453 - 42 R CA 56.570 - 42 R CB 29.951 - 42 R N 122.037 - 43 F HN 8.362 - 43 F CA 56.888 - 43 F CB 43.592 - 43 F N 121.269 - 44 F HN 8.756 - 44 F CA 56.659 - 44 F CB 41.252 - 44 F N 114.546 - 45 W HN 9.334 - 45 W CA 57.194 - 45 W CB 31.591 - 45 W N 119.171 - 50 Q CA 57.289 - 50 Q N 122.037 - 51 Q HN 7.633 - 51 Q CA 55.194 - 51 Q CB 27.992 - 51 Q N 118.749 - 52 V HN 7.810 - 52 V CA 62.147 - 52 V CB 30.821 - 52 V N 118.317 - 53 D HN 7.367 - 53 D CA 53.066 - 53 D CB 42.872 - 53 D N 119.778 - 54 A HN 8.478 - 54 A CA 51.668 - 54 A CB 20.601 - 54 A N 126.647 - 55 E HN 8.204 - 55 E CA 55.905 - 55 E CB 32.692 - 55 E N 124.959 - 56 L HN 7.925 - 56 L CA 54.742 - 56 L CB 43.902 - 56 L N 126.907 - 57 F HN 8.921 - 57 F CA 56.430 - 57 F CB 43.412 - 57 F N 126.058 - 58 L HN 8.438 - 58 L CA 54.054 - 58 L CB 43.602 - 58 L N 121.240 - 60 K CA 57.945 - 60 K N 119.857 - 61 S CA 60.404 - 61 S N 113.924 - 65 E HN 8.524 - 65 E CA 56.570 - 65 E CB 29.511 - 65 E N 114.864 - 66 L HN 7.108 - 66 L CA 52.831 - 66 L CB 39.822 - 66 L N 120.197 - 67 P CA 61.873 - 67 P CB 32.231 - 68 N HN 8.177 - 68 N CA 54.710 - 68 N CB 38.552 - 68 N N 114.375 - 69 R HN 7.143 - 69 R CA 55.041 - 69 R CB 32.832 - 69 R N 117.878 - 70 I HN 9.566 - 70 I CA 59.172 - 70 I CB 39.062 - 70 I N 123.099 - 71 D HN 8.831 - 71 D CA 55.895 - 71 D CB 41.552 - 71 D N 124.990 - 72 A HN 7.538 - 72 A CA 52.202 - 72 A CB 22.461 - 72 A N 119.380 - 73 A HN 8.528 - 73 A CA 52.004 - 73 A CB 23.361 - 73 A N 122.833 - 74 Y HN 8.889 - 74 Y CA 57.677 - 74 Y CB 39.752 - 74 Y N 114.598 - 80 D CA 54.512 - 80 D N 127.596 - 81 L CA 53.977 - 81 L N 129.587 - 83 F CA 57.479 - 83 F N 121.240 - 84 I HN 8.884 - 84 I CA 57.897 - 84 I CB 40.682 - 84 I N 114.842 - 85 F HN 8.587 - 85 F CA 57.347 - 85 F CB 41.732 - 85 F N 125.158 - 86 R HN 9.077 - 86 R CA 56.493 - 86 R CB 32.231 - 86 R N 121.119 - 87 G HN 9.792 - 87 G CA 46.249 - 88 R HN 8.803 - 88 R CA 56.234 - 88 R CB 29.351 - 88 R N 123.870 - 89 K HN 7.961 - 89 K CA 54.982 - 89 K CB 37.212 - 89 K N 121.505 - 90 F HN 8.496 - 90 F CA 55.054 - 90 F CB 41.912 - 90 F N 114.842 - 91 W HN 9.419 - 91 W CA 58.417 - 91 W N 121.240 - 93 L CA 53.824 - 93 L N 122.510 - 97 D HN 7.968 - 97 D CA 53.919 - 97 D CB 42.932 - 97 D N 120.443 - 98 I HN 8.683 - 98 I CA 61.389 - 98 I CB 38.162 - 98 I N 124.432 - 99 L HN 8.092 - 99 L CA 56.117 - 99 L CB 43.002 - 99 L N 131.356 - 100 E HN 8.319 - 100 E CA 57.410 - 100 E CB 29.631 - 100 E N 121.586 - 101 G HN 8.681 - 101 G CA 44.108 - 101 G N 112.087 - 102 Y HN 7.354 - 102 Y CA 56.582 - 102 Y CB 38.012 - 102 Y N 117.715 - 103 P CA 61.513 - 103 P CB 33.852 - 104 K HN 7.905 - 104 K CA 54.322 - 104 K CB 36.672 - 104 K N 121.283 - 105 K HN 8.382 - 105 K CA 54.582 - 105 K CB 33.672 - 105 K N 118.511 - 106 I HN 8.682 - 106 I CA 65.216 - 106 I CB 37.502 - 106 I N 115.926 - 107 S HN 7.572 - 107 S CA 59.946 - 107 S CB 62.493 - 107 S N 117.163 - 108 E HN 8.466 - 108 E CA 59.168 - 108 E CB 29.271 - 108 E N 124.437 - 109 L HN 7.280 - 109 L CA 54.436 - 109 L CB 41.322 - 109 L N 118.121 - 110 G HN 7.429 - 110 G CA 43.955 - 110 G N 102.178 - 111 L HN 6.199 - 111 L CA 51.608 - 111 L CB 40.782 - 111 L N 121.273 - 112 P CA 62.473 - 112 P CB 32.892 - 113 K HN 8.626 - 113 K CA 58.786 - 113 K CB 32.291 - 113 K N 121.718 - 114 E HN 8.673 - 114 E CA 58.481 - 114 E CB 28.671 - 114 E N 115.932 - 115 V HN 7.289 - 115 V CA 63.599 - 115 V CB 30.941 - 115 V N 122.104 - 116 K HN 8.600 - 116 K CA 56.417 - 116 K CB 33.312 - 116 K N 127.093 - 117 K HN 7.068 - 117 K CA 54.888 - 117 K CB 34.152 - 117 K N 113.339 - 119 S HN 9.302 - 119 S CA 59.181 - 119 S CB 66.153 - 119 S N 119.870 - 120 A HN 7.614 - 120 A CA 52.585 - 120 A CB 22.341 - 120 A N 123.738 - 121 A HN 8.805 - 121 A CA 52.126 - 121 A CB 24.561 - 121 A N 124.959 - 122 V HN 8.259 - 122 V CA 60.541 - 122 V CB 33.582 - 122 V N 115.418 - 124 F HN 8.195 - 124 F CA 55.054 - 124 F CB 39.092 - 124 F N 125.757 - 125 E HN 8.960 - 125 E CA 58.404 - 125 E CB 30.111 - 125 E N 125.716 - 126 D HN 8.929 - 126 D CA 56.430 - 126 D CB 39.692 - 126 D N 116.989 - 127 T HN 7.204 - 127 T CA 60.866 - 127 T CB 70.093 - 127 T N 107.035 - 128 G HN 8.039 - 128 G CA 46.172 - 128 G N 112.974 - 129 K HN 7.112 - 129 K CA 52.938 - 129 K CB 34.932 - 129 K N 116.723 - 130 T HN 9.406 - 130 T CA 60.943 - 130 T CB 71.113 - 130 T N 120.002 - 131 L HN 9.119 - 131 L CA 53.442 - 131 L CB 43.002 - 131 L N 126.386 - 132 L HN 8.446 - 132 L CA 53.366 - 132 L N 122.037 - 135 G HN 9.684 - 135 G CA 46.707 - 135 G N 122.831 - 136 N HN 8.356 - 136 N CA 52.072 - 136 N CB 38.192 - 136 N N 124.711 - 137 Q CA 55.347 - 137 Q N 119.884 - 139 W CA 56.506 - 139 W N 122.833 - 141 Y CA 56.812 - 141 Y N 130.630 - 142 D CA 52.914 - 142 D N 127.875 - 143 D N 126.665 - 144 T CA 65.835 - 144 T N 110.613 - 145 N CA 53.296 - 145 N N 117.520 - 146 H CA 56.292 - 146 H N 118.849 - 147 I CA 59.631 - 147 I N 121.006 - 148 M N 116.805 - 153 P CA 61.153 - 153 P CB 34.872 - 154 R HN 8.089 - 154 R CA 53.971 - 154 R CB 33.912 - 154 R N 119.065 - 155 L HN 8.703 - 155 L CA 54.894 - 155 L CB 41.322 - 155 L N 121.006 - 156 I HN 8.552 - 156 I CA 67.198 - 156 I CB 39.242 - 156 I N 126.926 - 157 E HN 8.670 - 157 E CA 57.751 - 157 E CB 30.051 - 157 E N 114.598 - 158 E HN 7.110 - 158 E CA 57.751 - 158 E CB 29.691 - 158 E N 116.757 - 159 D HN 6.892 - 159 D CA 55.359 - 159 D CB 41.912 - 159 D N 119.502 - 160 F HN 8.307 - 160 F CA 53.831 - 160 F CB 39.572 - 160 F N 118.102 - 161 P CA 63.793 - 161 P CB 31.511 - 162 G HN 8.067 - 162 G CA 44.643 - 162 G N 110.024 - 163 I HN 7.003 - 163 I CA 60.777 - 163 I CB 37.922 - 163 I N 114.062 - 164 G HN 7.588 - 164 G CA 43.115 - 164 G N 109.160 - 165 D HN 7.798 - 165 D CA 52.732 - 165 D CB 40.832 - 165 D N 116.351 - 166 K HN 7.192 - 166 K CA 54.964 - 166 K CB 34.932 - 166 K N 113.762 - 167 V HN 8.591 - 167 V CA 61.917 - 167 V CB 35.682 - 167 V N 118.477 - 168 D HN 9.342 - 168 D CA 56.277 - 168 D CB 42.032 - 168 D N 127.912 - 169 A HN 7.764 - 169 A CA 51.744 - 169 A CB 20.061 - 169 A N 119.079 - 170 V HN 8.808 - 170 V CA 60.083 - 170 V CB 33.462 - 170 V N 121.494 - 171 Y HN 8.149 - 171 Y CA 56.226 - 171 Y N 122.919 - 172 E HN 8.775 - 172 E CA 53.861 - 172 E CB 32.572 - 172 E N 121.771 - 173 K HN 8.773 - 173 K CA 57.487 - 173 K CB 32.471 - 173 K N 121.573 - 174 N HN 8.835 - 174 N CA 54.974 - 174 N CB 38.912 - 174 N N 117.053 - 176 Y HN 8.100 - 176 Y CA 55.971 - 176 Y CB 41.002 - 176 Y N 121.322 - 177 I HN 9.266 - 177 I CA 60.395 - 177 I CB 40.562 - 177 I N 122.217 - 178 Y HN 8.538 - 178 Y CA 56.888 - 178 Y CB 39.392 - 178 Y N 127.350 - 179 F HN 8.522 - 179 F CA 56.812 - 179 F CB 42.452 - 179 F N 121.441 - 180 F HN 8.748 - 180 F CA 57.423 - 180 F CB 39.212 - 180 F N 121.505 - 181 N HN 9.132 - 181 N CA 52.006 - 181 N CB 38.972 - 181 N N 122.868 - 182 G HN 9.625 - 182 G CA 44.185 - 182 G N 118.641 - 183 P CA 63.673 - 183 P CB 31.331 - 184 I HN 7.635 - 184 I CA 60.013 - 184 I CB 41.222 - 184 I N 125.224 - 185 Q HN 8.705 - 185 Q CA 52.213 - 185 Q CB 31.491 - 185 Q N 121.797 - 186 F HN 9.278 - 186 F CA 55.963 - 186 F CB 41.732 - 186 F N 122.037 - 187 E HN 8.786 - 187 E CA 55.805 - 187 E CB 31.851 - 187 E N 124.208 - 188 Y HN 9.756 - 188 Y CA 57.215 - 188 Y N 133.589 - 189 S HN 8.504 - 189 S CA 56.820 - 189 S CB 64.053 - 189 S N 122.302 - 190 I HN 8.084 - 190 I CA 64.828 - 190 I CB 38.402 - 190 I N 129.792 - 191 W HN 7.888 - 191 W CA 58.876 - 191 W CB 29.071 - 191 W N 119.791 - 192 S HN 7.670 - 192 S CA 57.215 - 192 S CB 64.113 - 192 S N 110.934 - 193 N HN 7.780 - 193 N CA 53.907 - 193 N CB 37.172 - 193 N N 122.075 - 194 R HN 6.691 - 194 R CA 54.124 - 194 R CB 33.192 - 194 R N 112.686 - 195 I HN 8.491 - 195 I CA 62.306 - 195 I CB 39.362 - 195 I N 122.537 - 196 V HN 9.337 - 196 V CA 62.758 - 196 V CB 33.042 - 196 V N 126.014 - 197 R HN 7.501 - 197 R CA 56.264 - 197 R CB 34.932 - 197 R N 118.397 - 198 V HN 8.150 - 198 V CA 61.076 - 198 V CB 34.422 - 198 V N 122.603 - 199 M HN 8.850 - 199 M CA 53.597 - 199 M CB 34.552 - 199 M N 125.753 - 200 P CA 62.773 - 200 P CB 31.691 - 201 A HN 8.808 - 201 A CA 55.795 - 201 A CB 17.421 - 201 A N 131.654 - 202 N HN 8.323 - 202 N CA 54.578 - 202 N CB 37.772 - 202 N N 111.004 - 203 S HN 7.458 - 203 S CA 61.092 - 203 S CB 63.093 - 203 S N 117.650 - 204 I HN 7.161 - 204 I CA 62.000 - 204 I CB 39.002 - 204 I N 121.252 - 205 L HN 6.806 - 205 L CA 54.054 - 205 L CB 40.842 - 205 L N 120.460 - 206 W HN 7.154 - 206 W CA 58.417 - 206 W CB 24.691 - 206 W N 112.522 - 207 c HN 6.699 - 207 c CA 57.561 - 207 c CB 41.322 - 207 c N 123.417 - -S2 -1 0.25652913708 L -2 0.270948395754 Y -3 0.347925356511 G -4 0.473118308669 P -5 0.649389813692 G -6 0.787579884698 D -7 0.741702802247 E -8 0.719386115772 D -9 0.60970164227 P -10 0.540843583846 N -11 0.423148010759 P -12 0.389420899783 K -13 0.369746193841 H -14 0.432427804282 P -15 0.496416344044 K -16 0.618454799554 T -17 0.708708012925 P -18 0.795283117042 D -20 0.714967368848 C -22 0.638157099182 P -23 0.705057811977 S -24 0.810627211956 L -25 0.884529375515 S -26 0.901568080769 L -27 0.906697636906 D -28 0.894163141752 A -29 0.880041537442 I -30 0.857554063209 T -33 0.81297130298 NONE -34 0.814847093998 G -35 0.842668157578 NONE -37 0.870146966254 M -38 0.849236706853 I -39 0.848255899238 F -40 0.855551000725 K -41 0.87743584709 D -42 0.853236838221 R -43 0.844897935459 F -44 0.836263462422 F -45 0.846858379094 W -50 0.807624334474 Q -51 0.805471328079 Q -52 0.800699368775 V -53 0.813318747569 D -54 0.790171920941 A -55 0.796468595992 E -56 0.801822058935 L -57 0.836105445211 F -58 0.826264128123 L -60 0.809175996398 K -61 0.824678484244 NONE -65 0.810750588607 E -66 0.825502170656 L -67 0.842694744476 P -68 0.858844758286 N -69 0.881277142466 R -70 0.893292984515 I -71 0.895161715432 D -72 0.868876793948 A -73 0.834005748172 A -74 0.795794604274 Y -80 0.889315774133 D -81 0.882093188278 NONE -83 0.878965799721 F -84 0.874821148713 I -85 0.838401913659 F -86 0.803932277276 R -87 0.798896677433 G -88 0.824171294838 R -89 0.865473672759 K -90 0.882404109028 F -91 0.884983600324 W -93 0.889333070007 L -97 0.834509107004 D -98 0.772482695896 I -99 0.72973734397 L -100 0.702857558911 E -101 0.729586865862 G -102 0.773273120375 Y -103 0.833116577945 P -104 0.871676972332 K -105 0.887706932328 K -106 0.895693081798 I -107 0.884005660657 S -108 0.875882339739 E -109 0.870505386074 L -110 0.871918617447 G -111 0.870723586853 L -112 0.862615422266 P -113 0.857994515651 K -114 0.83251978734 E -115 0.817269454063 V -116 0.811328412663 K -117 0.838253570786 K -119 0.843785258939 S -120 0.836703156189 A -121 0.849326194136 A -122 0.865414084197 V -124 0.88168698644 F -125 0.883301250925 E -126 0.879446396925 D -127 0.875579310601 T -128 0.875476212252 G -129 0.887060155433 K -130 0.872742787095 T -131 0.860886583039 L -132 0.846455550891 L -135 0.856384611099 G -136 0.795492964321 N -137 0.735938157479 Q -139 0.746909186721 NONE -141 0.841427083607 Y -142 0.856050144113 D -143 0.872692144159 D -144 0.849563488905 T -145 0.768776550158 N -146 0.757934907702 H -147 0.787071120119 I -148 0.880759862825 M -153 0.886528783696 P -154 0.889195999758 R -155 0.888428612748 L -156 0.901712357424 I -157 0.899736051504 E -158 0.90140940273 E -159 0.885562003253 D -160 0.821090402335 F -161 0.759337838668 P -162 0.753813933325 G -163 0.7939766696 I -164 0.855685184986 G -165 0.861412930169 D -166 0.88224069462 K -167 0.887101298761 V -168 0.904261505523 D -169 0.888681974617 A -170 0.886507996664 V -171 0.86670313658 Y -172 0.852949033741 E -173 0.825478270449 K -174 0.825840116334 N -176 0.847579720001 Y -177 0.8371427825 I -178 0.812574842322 Y -179 0.793952376643 F -180 0.789932242361 F -181 0.803006049438 N -182 0.826588134367 G -183 0.852795995539 P -184 0.87945258115 I -185 0.888233431793 Q -186 0.879520092981 F -187 0.85780129965 E -188 0.861204341693 Y -189 0.86443059021 S -190 0.876284224395 I -191 0.85044200875 W -192 0.854704693161 S -193 0.851209745016 N -194 0.868046673515 R -195 0.835569612137 I -196 0.825721884595 V -197 0.811104559332 R -198 0.799331343799 V -199 0.798729545502 M -200 0.810714978576 P -201 0.854492570246 A -202 0.849792654579 N -203 0.826286412973 S -204 0.787364798277 I -205 0.755715885538 L -206 0.73168900675 W -207 0.71724982697 C - -pH -6.80 diff --git a/train_model/shifts/6621.tab b/train_model/shifts/6621.tab deleted file mode 100644 index 22d71ae..0000000 --- a/train_model/shifts/6621.tab +++ /dev/null @@ -1,838 +0,0 @@ -REMARK 4 S HN 8.370 78.143 28.461 -REMARK 4 S CA 58.112 78.143 28.461 -REMARK 4 S CB 63.682 78.143 28.461 -REMARK 4 S N 118.928 78.143 28.461 -REMARK 5 S HN 8.500 73.180 28.461 -REMARK 5 S HA 4.420 73.180 28.461 -REMARK 5 S CA 58.902 73.180 28.461 -REMARK 5 S CB 63.422 73.180 28.461 -REMARK 5 S N 118.488 73.180 28.461 -REMARK 6 S HN 8.370 60.763 28.461 -REMARK 6 S HA 4.440 60.763 28.461 -REMARK 6 S CA 59.172 60.763 28.461 -REMARK 6 S CB 63.282 60.763 28.461 -REMARK 6 S N 118.488 60.763 28.461 -REMARK 32 K HN 8.140 48.123 28.461 -REMARK 32 K HA 4.210 48.123 28.461 -REMARK 32 K CA 55.982 48.123 28.461 -REMARK 32 K CB 31.412 48.123 28.461 -REMARK 32 K CG 24.490 48.123 28.461 -REMARK 32 K N 121.728 48.123 28.461 -REMARK 72 L HN 7.650 51.817 28.461 -REMARK 72 L HA 4.260 51.817 28.461 -REMARK 72 L CA 56.252 51.817 28.461 -REMARK 72 L CB 42.032 51.817 28.461 -REMARK 72 L CG 26.750 51.817 28.461 -REMARK 72 L N 119.848 51.817 28.461 -REMARK 73 A HN 7.550 61.187 28.461 -REMARK 73 A HA 4.150 61.187 28.461 -REMARK 73 A CA 51.862 61.187 28.461 -REMARK 73 A CB 18.932 61.187 28.461 -REMARK 73 A N 120.818 61.187 28.461 -REMARK 74 Q HN 7.650 65.567 28.461 -REMARK 74 Q HA 4.320 65.567 28.461 -REMARK 74 Q CA 56.512 65.567 28.461 -REMARK 74 Q CB 28.892 65.567 28.461 -REMARK 74 Q CG 33.650 65.567 28.461 -REMARK 74 Q N 118.068 65.567 28.461 -REMARK 81 R HN 8.520 52.633 28.461 -REMARK 81 R HA 4.570 52.633 28.461 -REMARK 81 R CB 29.552 52.633 28.461 -REMARK 81 R CG 26.750 52.633 28.461 -REMARK 81 R N 121.728 52.633 28.461 -REMARK 82 P HA 3.840 49.540 28.461 -REMARK 82 P CA 66.212 49.540 28.461 -REMARK 82 P CB 32.212 49.540 28.461 -REMARK 82 P CG 27.410 49.540 28.461 -REMARK 101 T HN 8.140 50.103 28.461 -REMARK 101 T HA 4.320 50.103 28.461 -REMARK 101 T CA 61.822 50.103 28.461 -REMARK 101 T CB 69.532 50.103 28.461 -REMARK 101 T N 115.588 50.103 28.461 -REMARK 102 T HN 8.100 56.270 28.461 -REMARK 102 T HA 4.320 56.270 28.461 -REMARK 102 T CA 61.562 56.270 28.461 -REMARK 102 T CB 69.532 56.270 28.461 -REMARK 102 T N 116.258 56.270 28.461 -REMARK 103 F HN 8.070 49.223 28.461 -REMARK 103 F HA 4.560 49.223 28.461 -REMARK 103 F CA 57.572 49.223 28.461 -REMARK 103 F CB 40.312 49.223 28.461 -REMARK 103 F N 124.618 49.223 28.461 - -DATA SEQUENCE APTSSSTKKT QLQLEHLLLD LQMILNGINN YKNPKLTRML TFKFYMPKKA -DATA SEQUENCE TELKHLQCLE EELKPLEEVL NLAQSKNFHL RPRDLISNIN VIVLELKGSE -DATA SEQUENCE TTFMCEYADE TATIVEFLNR WITFCQSIIS TLT - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 A HA 4.370 - 1 A CA 50.802 - 1 A CB 17.602 - 2 P HA 4.610 - 2 P CA 63.022 - 2 P CB 32.212 - 2 P CG 27.292 - 3 T HN 8.280 - 3 T HA 4.380 - 3 T CA 62.092 - 3 T CB 69.532 - 3 T N 115.178 - 7 T HN 8.140 - 7 T HA 4.180 - 7 T CA 64.212 - 7 T CB 68.862 - 7 T N 118.028 - 8 K HN 8.050 - 8 K HA 4.140 - 8 K CA 57.972 - 8 K CB 31.682 - 8 K CG 24.772 - 8 K N 122.918 - 9 K HN 7.960 - 9 K HA 4.020 - 9 K CA 59.172 - 9 K CB 31.682 - 9 K CG 24.772 - 9 K N 120.518 - 10 T HN 7.880 - 10 T HA 3.860 - 10 T CA 66.472 - 10 T CB 68.202 - 10 T N 117.058 - 11 Q HN 8.350 - 11 Q HA 3.680 - 11 Q CA 60.232 - 11 Q CB 28.222 - 11 Q CG 33.802 - 11 Q N 121.288 - 12 L HN 7.980 - 12 L HA 4.030 - 12 L CA 57.442 - 12 L CB 41.502 - 12 L CG 27.032 - 12 L N 119.628 - 13 Q HN 8.090 - 13 Q HA 4.310 - 13 Q CA 58.902 - 13 Q CB 28.752 - 13 Q CG 33.532 - 13 Q N 119.248 - 14 L HN 8.370 - 14 L HA 4.030 - 14 L CA 57.972 - 14 L CB 42.562 - 14 L CG 27.032 - 14 L N 120.718 - 15 E HN 8.600 - 15 E HA 3.930 - 15 E CA 58.902 - 15 E CB 28.752 - 15 E CG 35.392 - 15 E N 119.798 - 16 H HN 8.120 - 16 H HA 4.430 - 16 H CA 57.842 - 16 H CB 28.092 - 16 H N 119.628 - 17 L HN 8.500 - 17 L HA 4.030 - 17 L CA 58.242 - 17 L CB 40.972 - 17 L CG 27.032 - 17 L N 123.398 - 18 L HN 8.580 - 18 L HA 3.940 - 18 L CA 59.172 - 18 L CB 41.772 - 18 L CG 27.032 - 18 L N 120.838 - 19 L HN 7.980 - 19 L HA 4.150 - 19 L CA 57.182 - 19 L CB 41.242 - 19 L CG 27.032 - 19 L N 119.928 - 20 D HN 8.170 - 20 D HA 4.400 - 20 D CA 57.842 - 20 D N 119.668 - 21 L HN 8.400 - 21 L HA 3.930 - 21 L CA 58.242 - 21 L CB 42.032 - 21 L CG 27.032 - 21 L N 119.178 - 22 Q HN 8.850 - 22 Q HA 3.920 - 22 Q CA 59.302 - 22 Q CB 28.752 - 22 Q CG 34.072 - 22 Q N 119.318 - 23 M HN 8.630 - 23 M HA 4.150 - 23 M CA 59.172 - 23 M CB 33.142 - 23 M CG 32.212 - 23 M N 120.078 - 24 I HN 7.720 - 24 I HA 3.680 - 24 I CA 65.812 - 24 I CB 37.922 - 24 I N 119.948 - 25 L HN 8.180 - 25 L HA 3.840 - 25 L CA 58.112 - 25 L CB 41.502 - 25 L CG 27.032 - 25 L N 120.888 - 26 N HN 8.780 - 26 N HA 4.400 - 26 N CA 55.452 - 26 N CB 38.322 - 26 N N 116.588 - 27 G HN 7.730 - 27 G HA2 3.850 - 27 G HA3 3.230 - 27 G CA 46.282 - 27 G N 106.848 - 28 I HN 7.770 - 28 I HA 4.140 - 28 I CA 62.222 - 28 I CB 38.452 - 28 I N 116.678 - 29 N HN 8.190 - 29 N HA 4.750 - 29 N CA 53.462 - 29 N CB 38.452 - 29 N N 119.528 - 30 N HN 7.760 - 30 N HA 4.730 - 30 N CA 53.192 - 30 N CB 39.642 - 30 N N 117.418 - 31 Y HN 7.870 - 31 Y HA 4.520 - 31 Y CA 57.712 - 31 Y CB 38.322 - 31 Y N 121.138 - 33 N HN 7.800 - 33 N HA 4.960 - 33 N CA 50.802 - 33 N CB 39.642 - 33 N N 120.268 - 34 P HA 4.500 - 34 P CA 64.212 - 34 P CB 32.212 - 34 P CG 27.032 - 35 K HN 8.120 - 35 K HA 4.450 - 35 K CA 56.252 - 35 K CB 32.212 - 35 K CG 24.772 - 35 K N 117.308 - 36 L HN 7.730 - 36 L HA 4.240 - 36 L CA 57.842 - 36 L CB 41.502 - 36 L CG 27.032 - 36 L N 122.478 - 37 T HN 8.030 - 37 T HA 3.930 - 37 T CA 65.812 - 37 T CB 68.332 - 37 T N 112.198 - 38 R HN 7.710 - 38 R HA 4.240 - 38 R CA 57.842 - 38 R CB 29.552 - 38 R CG 27.032 - 38 R N 120.848 - 39 M HN 8.380 - 39 M HA 4.150 - 39 M CA 59.172 - 39 M CB 33.402 - 39 M CG 32.602 - 39 M N 120.058 - 40 L HN 8.030 - 40 L HA 4.570 - 40 L CA 56.112 - 40 L CB 41.242 - 40 L CG 27.032 - 40 L N 117.728 - 41 T HN 7.620 - 41 T HA 4.230 - 41 T CA 62.892 - 41 T CB 69.922 - 41 T N 109.288 - 42 F HN 7.030 - 42 F HA 4.230 - 42 F CA 58.772 - 42 F CB 39.642 - 42 F N 121.948 - 43 K HN 8.310 - 43 K HA 4.420 - 43 K CA 55.582 - 43 K CB 33.272 - 43 K CG 24.772 - 43 K N 124.388 - 44 F HN 9.020 - 44 F HA 4.070 - 44 F CA 57.442 - 44 F CB 41.242 - 44 F N 121.588 - 45 Y HN 7.680 - 45 Y HA 4.810 - 45 Y CA 57.312 - 45 Y CB 39.512 - 45 Y N 120.088 - 46 M HN 9.750 - 46 M HA 5.280 - 46 M CA 51.332 - 46 M CB 33.672 - 46 M CG 32.472 - 46 M N 122.678 - 47 P HA 4.750 - 47 P CA 61.962 - 47 P CB 31.812 - 47 P CG 27.162 - 48 K HN 8.720 - 48 K HA 3.850 - 48 K CA 59.172 - 48 K CB 32.472 - 48 K CG 25.572 - 48 K N 124.198 - 49 K HN 7.700 - 49 K HA 4.140 - 49 K CA 55.182 - 49 K CB 34.602 - 49 K CG 24.642 - 49 K N 115.998 - 50 A HN 8.290 - 50 A HA 4.440 - 50 A CA 51.202 - 50 A CB 17.602 - 50 A N 126.868 - 51 T HN 9.960 - 51 T HA 4.670 - 51 T CA 62.092 - 51 T CB 71.252 - 51 T N 116.168 - 52 E HN 9.070 - 52 E HA 4.810 - 52 E CA 54.392 - 52 E CB 33.672 - 52 E CG 35.392 - 52 E N 123.848 - 53 L HN 8.890 - 53 L HA 4.090 - 53 L CA 58.902 - 53 L CB 40.442 - 53 L CG 27.032 - 53 L N 122.238 - 54 K HN 8.400 - 54 K HA 4.260 - 54 K CA 57.972 - 54 K CB 30.752 - 54 K CG 23.442 - 54 K N 115.678 - 55 H HN 7.930 - 55 H HA 4.560 - 55 H CA 57.972 - 55 H CB 30.612 - 55 H N 119.488 - 56 L HN 8.480 - 56 L HA 3.830 - 56 L CA 57.182 - 56 L CB 41.502 - 56 L CG 27.032 - 56 L N 120.688 - 57 Q HN 8.000 - 57 Q HA 3.910 - 57 Q CA 58.902 - 57 Q CB 29.152 - 57 Q CG 34.072 - 57 Q N 122.108 - 58 C HN 8.140 - 58 C HA 4.770 - 58 C CA 56.252 - 58 C N 114.378 - 59 L HN 6.900 - 59 L HA 3.880 - 59 L CA 57.182 - 59 L CB 39.382 - 59 L CG 27.032 - 59 L N 123.588 - 60 E HN 7.650 - 60 E HA 3.670 - 60 E CA 58.902 - 60 E CB 29.552 - 60 E CG 35.132 - 60 E N 119.188 - 61 E HN 7.860 - 61 E HA 4.160 - 61 E CA 58.772 - 61 E CB 29.552 - 61 E CG 36.322 - 61 E N 115.218 - 62 E HN 7.600 - 62 E HA 4.730 - 62 E CA 54.522 - 62 E CB 31.012 - 62 E CG 36.322 - 62 E N 115.788 - 63 L HN 7.510 - 63 L HA 4.160 - 63 L CA 57.842 - 63 L CB 40.172 - 63 L CG 25.832 - 63 L N 120.168 - 64 K HN 8.460 - 64 K HA 4.440 - 64 K CG 24.772 - 64 K N 119.658 - 65 P HA 4.290 - 65 P CA 65.412 - 65 P CB 29.952 - 65 P CG 27.432 - 66 L HN 7.550 - 66 L HA 4.040 - 66 L CA 58.902 - 66 L CB 41.772 - 66 L CG 27.032 - 66 L N 118.418 - 67 E HN 8.390 - 67 E HA 3.490 - 67 E CA 60.232 - 67 E CB 29.552 - 67 E CG 35.662 - 67 E N 120.818 - 68 E HN 7.820 - 68 E HA 3.910 - 68 E CA 58.902 - 68 E CB 28.752 - 68 E CG 35.662 - 68 E N 117.638 - 69 V HN 7.850 - 69 V HA 3.340 - 69 V CA 66.072 - 69 V CB 30.882 - 69 V N 119.628 - 70 L HN 8.170 - 70 L HA 3.890 - 70 L CA 57.972 - 70 L CB 40.972 - 70 L CG 26.362 - 70 L N 119.338 - 71 N HN 8.030 - 71 N HA 4.540 - 71 N CA 55.452 - 71 N CB 38.182 - 71 N N 117.828 - 75 S HN 8.510 - 75 S HA 4.440 - 75 S N 119.318 - 76 K HA 4.250 - 76 K CA 57.842 - 76 K CB 31.682 - 76 K CG 24.772 - 77 N HN 7.930 - 77 N HA 4.540 - 77 N CA 53.462 - 77 N CB 38.452 - 77 N N 115.958 - 78 F HN 7.570 - 78 F HA 4.630 - 78 F CA 57.182 - 78 F CB 40.442 - 78 F N 120.168 - 79 H HN 8.180 - 79 H HA 4.620 - 79 H CA 56.252 - 79 H CB 28.892 - 79 H N 119.668 - 80 L HN 7.080 - 80 L HA 4.370 - 80 L CA 53.722 - 80 L CB 43.632 - 80 L CG 27.032 - 80 L N 119.588 - 83 R HN 8.450 - 83 R HA 3.940 - 83 R CA 58.902 - 83 R CB 30.352 - 83 R CG 26.232 - 83 R N 115.798 - 84 D HN 7.230 - 84 D HA 4.420 - 84 D CA 57.182 - 84 D CB 39.912 - 84 D N 119.368 - 85 L HN 7.700 - 85 L HA 4.030 - 85 L CA 57.972 - 85 L CB 42.032 - 85 L CG 27.032 - 85 L N 122.168 - 86 I HN 8.370 - 86 I HA 3.630 - 86 I CA 62.622 - 86 I CB 35.262 - 86 I N 118.668 - 87 S HN 8.000 - 87 S HA 4.250 - 87 S CA 61.562 - 87 S CB 62.752 - 87 S N 115.468 - 88 N HN 7.760 - 88 N HA 4.430 - 88 N CA 57.572 - 88 N CB 38.452 - 88 N N 119.978 - 89 I HN 8.130 - 89 I HA 3.460 - 89 I CA 66.072 - 89 I CB 38.182 - 89 I N 119.588 - 90 N HN 8.500 - 90 N HA 4.110 - 90 N CA 57.182 - 90 N CB 39.242 - 90 N N 117.778 - 91 V HN 7.930 - 91 V HA 3.630 - 91 V CA 66.342 - 91 V CB 31.412 - 91 V N 117.168 - 92 I HN 7.690 - 92 I HA 3.690 - 92 I CA 65.542 - 92 I CB 38.182 - 92 I N 121.128 - 93 V HN 8.680 - 93 V HA 3.420 - 93 V CA 67.532 - 93 V CB 30.612 - 93 V N 119.218 - 94 L HN 8.140 - 94 L HA 3.870 - 94 L CA 57.712 - 94 L CB 40.972 - 94 L CG 27.032 - 94 L N 118.868 - 95 E HN 7.740 - 95 E HA 4.040 - 95 E CA 58.642 - 95 E CB 29.282 - 95 E CG 35.392 - 95 E N 119.308 - 96 L HN 8.210 - 96 L HA 4.180 - 96 L CA 56.382 - 96 L CB 43.632 - 96 L CG 27.032 - 96 L N 119.278 - 97 K HN 8.330 - 97 K HA 4.070 - 97 K CA 57.572 - 97 K CB 32.602 - 97 K CG 23.972 - 97 K N 117.128 - 98 G HN 7.520 - 98 G HA2 4.290 - 98 G HA3 3.860 - 98 G CA 45.222 - 98 G N 108.058 - 99 S HN 8.390 - 99 S HA 4.500 - 99 S CA 57.972 - 99 S CB 63.682 - 99 S N 116.058 - 100 E HN 8.360 - 100 E HA 4.400 - 100 E CA 56.512 - 100 E CB 29.552 - 100 E CG 35.922 - 100 E N 122.798 - 104 M HN 7.740 - 104 M HA 4.360 - 104 M CA 53.722 - 104 M CB 33.272 - 104 M CG 31.682 - 104 M N 125.308 - 105 C HN 8.650 - 105 C HA 4.050 - 105 C CA 57.442 - 105 C N 123.338 - 106 E HN 8.060 - 106 E HA 4.380 - 106 E CA 54.792 - 106 E CB 30.882 - 106 E CG 35.922 - 106 E N 127.478 - 107 Y HN 8.700 - 107 Y HA 4.990 - 107 Y CA 58.112 - 107 Y CB 40.042 - 107 Y N 125.308 - 108 A HN 8.910 - 108 A HA 4.330 - 108 A CA 51.072 - 108 A CB 18.932 - 108 A N 123.878 - 109 D HN 8.600 - 109 D HA 4.520 - 109 D CA 56.112 - 109 D CB 40.442 - 109 D N 120.958 - 110 E HN 7.650 - 110 E HA 4.540 - 110 E CA 55.982 - 110 E N 118.068 - 111 T HN 8.220 - 111 T HA 4.420 - 111 T CA 60.762 - 111 T CB 70.852 - 111 T N 117.128 - 112 A HN 8.920 - 112 A HA 5.050 - 112 A CA 50.402 - 112 A CB 23.182 - 112 A N 123.878 - 113 T HN 8.430 - 113 T HA 4.900 - 113 T CA 60.892 - 113 T CB 72.452 - 113 T N 110.038 - 114 I HN 10.080 - 114 I HA 3.370 - 114 I CA 62.892 - 114 I CB 37.122 - 114 I N 118.938 - 115 V HN 6.880 - 115 V HA 3.460 - 115 V CA 66.602 - 115 V CB 31.682 - 115 V N 121.088 - 116 E HN 7.230 - 116 E HA 4.070 - 116 E CA 58.902 - 116 E CB 29.952 - 116 E CG 36.192 - 116 E N 121.228 - 117 F HN 8.800 - 117 F HA 4.170 - 117 F CA 61.032 - 117 F CB 39.512 - 117 F N 121.548 - 118 L HN 8.300 - 118 L HA 3.850 - 118 L CA 58.112 - 118 L CB 42.032 - 118 L CG 27.032 - 118 L N 119.538 - 119 N HN 8.330 - 119 N HA 4.380 - 119 N CA 56.642 - 119 N CB 38.182 - 119 N N 116.788 - 120 R HN 8.250 - 120 R HA 4.010 - 120 R CA 57.712 - 120 R CB 29.022 - 120 R CG 27.292 - 120 R N 121.158 - 121 W HN 7.620 - 121 W HA 4.610 - 121 W CA 60.232 - 121 W CB 29.422 - 121 W N 121.438 - 122 I HN 8.860 - 122 I HA 3.630 - 122 I CA 67.002 - 122 I CB 37.782 - 122 I N 125.878 - 123 T HN 8.200 - 123 T HA 4.000 - 123 T CA 66.742 - 123 T CB 68.862 - 123 T N 117.128 - 124 F HN 8.040 - 124 F HA 4.330 - 124 F CA 61.032 - 124 F CB 38.582 - 124 F N 123.308 - 125 C HN 8.270 - 125 C HA 3.810 - 125 C CA 64.752 - 125 C CB 27.692 - 125 C N 118.298 - 126 Q HN 8.330 - 126 Q HA 3.900 - 126 Q CA 58.902 - 126 Q CB 28.752 - 126 Q CG 34.072 - 126 Q N 117.498 - 127 S HN 8.440 - 127 S HA 3.960 - 127 S CA 61.292 - 127 S CB 63.022 - 127 S N 116.528 - 128 I HN 7.830 - 128 I HA 3.780 - 128 I CA 63.022 - 128 I CB 36.192 - 128 I N 121.888 - 129 I HN 8.330 - 129 I HA 3.460 - 129 I CA 66.342 - 129 I CB 37.922 - 129 I N 122.588 - 130 S HN 7.680 - 130 S HA 4.150 - 130 S CA 61.562 - 130 S CB 63.022 - 130 S N 113.448 - 131 T HN 7.600 - 131 T HA 4.440 - 131 T CA 62.222 - 131 T CB 69.662 - 131 T N 111.568 - 132 L HN 7.450 - 132 L HA 4.410 - 132 L CA 55.182 - 132 L CB 41.772 - 132 L CG 27.032 - 132 L N 123.608 - 133 T HN 7.460 - 133 T HA 4.110 - 133 T CA 63.022 - 133 T CB 70.852 - 133 T N 118.928 - -S2 -1 0.348067967729 A -2 0.368915219092 P -3 0.422904577331 T -7 0.813066982365 T -8 0.837104835629 K -9 0.871652192808 K -10 0.900150741068 T -11 0.898645593789 Q -12 0.870530516793 L -13 0.848567423031 Q -14 0.839915794434 L -15 0.846108401521 E -16 0.854409549324 H -17 0.856820396616 L -18 0.866381803536 L -19 0.867446816162 L -20 0.879061639935 D -21 0.8758640517 L -22 0.883420026578 Q -23 0.88671457121 M -24 0.895379747299 I -25 0.881125756609 L -26 0.835775217658 N -27 0.759901090717 G -28 0.641027340764 I -29 0.5399083499 N -30 0.461715658495 N -31 0.435489867915 Y -33 0.491448000023 N -34 0.576829506368 P -35 0.692014074313 K -36 0.788514899358 L -37 0.842829627556 T -38 0.834841541237 R -39 0.821564682948 M -40 0.779514313366 L -41 0.743298328377 T -42 0.723171416855 F -43 0.727146512591 K -44 0.772881087193 F -45 0.815199150498 Y -46 0.862991610502 M -47 0.861805873609 P -48 0.846702369319 K -49 0.813372837277 K -50 0.80137825723 A -51 0.813562324609 T -52 0.838302270774 E -53 0.850271325763 L -54 0.841566332192 K -55 0.842414575651 H -56 0.850791009748 L -57 0.864927835244 Q -58 0.875153698129 C -59 0.881775543761 L -60 0.884859651086 E -61 0.877526588053 E -62 0.864557707944 E -63 0.84697712418 L -64 0.840941735919 K -65 0.855065308762 P -66 0.88192507946 L -67 0.906226634894 E -68 0.910940159187 E -69 0.903799738295 V -70 0.880295322359 L -71 0.844728406958 N -75 0.68152030396 S -76 0.665003457865 K -77 0.640782942174 N -78 0.644510522096 F -79 0.671038039344 H -80 0.741834903997 L -83 0.869444696087 R -84 0.87766937503 D -85 0.868224561208 L -86 0.868753368371 I -87 0.878316704151 S -88 0.900546322408 N -89 0.913777642314 I -90 0.91785444753 N -91 0.91894650765 V -92 0.920177087983 I -93 0.917787089511 V -94 0.890743924439 L -95 0.845174561958 E -96 0.773750117221 L -97 0.697595214167 K -98 0.578041445798 G -99 0.432122037899 S -100 0.383756611434 E -104 0.775978164687 M -105 0.786398983548 C -106 0.775162462422 E -107 0.786894477714 Y -108 0.793606498613 A -109 0.798726759076 D -110 0.797298346057 E -111 0.815327503591 T -112 0.855924784032 A -113 0.885993126323 T -114 0.90398207822 I -115 0.902971625819 V -116 0.892780282489 E -117 0.882444117852 F -118 0.86558431704 L -119 0.84357734708 N -120 0.839046021573 R -121 0.855695740839 W -122 0.889462569671 I -123 0.90811846397 T -124 0.912377700743 F -125 0.913734728992 C -126 0.894518719259 Q -127 0.887507397341 S -128 0.884056443528 I -129 0.891469476032 I -130 0.841374343791 S -131 0.754431273238 T -132 0.668896295092 L -133 0.631525801451 T - -pH -4.60 diff --git a/train_model/shifts/6625.tab b/train_model/shifts/6625.tab deleted file mode 100644 index 5683bfe..0000000 --- a/train_model/shifts/6625.tab +++ /dev/null @@ -1,803 +0,0 @@ -REMARK 30 A HN 8.340 47.773 26.967 -REMARK 30 A HA 4.653 47.773 26.967 -REMARK 30 A C 175.665 47.773 26.967 -REMARK 30 A CA 50.740 47.773 26.967 -REMARK 30 A CB 18.680 47.773 26.967 -REMARK 30 A N 126.960 47.773 26.967 -REMARK 122 N HN 8.914 45.197 26.967 -REMARK 122 N HA 5.495 45.197 26.967 -REMARK 122 N C 175.735 45.197 26.967 -REMARK 122 N CA 52.820 45.197 26.967 -REMARK 122 N CB 38.690 45.197 26.967 -REMARK 122 N N 118.550 45.197 26.967 - -DATA SEQUENCE MAVADLALIP DVDIDSDGVF KYVLIRVHSA PRSGAPAAES KEIVRGYKWA -DATA SEQUENCE EYHADIYDKV SGDMQKQGCD CECLGGGRIS HQSQDKKIHV YGYSMAYGPA -DATA SEQUENCE QHAISTEKIK AKYPDYEVTW ANDGY - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M HA 4.320 - 1 M C 175.455 - 1 M CA 55.300 - 1 M CB 33.200 - 2 A HN 8.361 - 2 A HA 4.243 - 2 A C 177.292 - 2 A CA 52.370 - 2 A CB 19.360 - 2 A N 126.960 - 3 V HN 8.058 - 3 V HA 4.043 - 3 V C 175.840 - 3 V CA 61.980 - 3 V CB 33.030 - 3 V N 119.930 - 4 A HN 8.445 - 4 A HA 4.181 - 4 A C 176.819 - 4 A CA 52.650 - 4 A CB 19.760 - 4 A N 128.700 - 5 D HN 8.014 - 5 D HA 4.513 - 5 D C 177.869 - 5 D CA 53.600 - 5 D CB 41.320 - 5 D N 120.500 - 6 L HN 8.701 - 6 L HA 3.809 - 6 L C 178.638 - 6 L CA 57.170 - 6 L CB 41.300 - 6 L CG 27.260 - 6 L N 125.320 - 7 A HN 8.243 - 7 A HA 3.993 - 7 A C 179.285 - 7 A CA 54.150 - 7 A CB 18.260 - 7 A N 120.400 - 8 L HN 7.412 - 8 L HA 4.087 - 8 L C 177.239 - 8 L CA 54.700 - 8 L CB 41.780 - 8 L CG 27.240 - 8 L N 115.960 - 9 I HN 7.407 - 9 I HA 4.172 - 9 I C 174.073 - 9 I CA 58.230 - 9 I CB 39.340 - 9 I N 123.360 - 10 P HA 4.663 - 10 P C 178.796 - 10 P CA 63.210 - 10 P CB 31.980 - 11 D HN 8.916 - 11 D HA 4.368 - 11 D CA 57.850 - 11 D CB 41.250 - 11 D N 126.760 - 12 V HN 8.401 - 12 V HA 4.312 - 12 V C 173.628 - 12 V CA 61.250 - 12 V CB 35.810 - 12 V N 117.270 - 13 D HN 7.524 - 13 D HA 4.774 - 13 D C 173.016 - 13 D CA 55.770 - 13 D CB 42.230 - 13 D N 126.790 - 14 I HN 8.407 - 14 I HA 5.278 - 14 I CA 57.410 - 14 I CB 42.960 - 14 I N 117.450 - 15 D HA 4.523 - 15 D CA 53.810 - 15 D CB 41.960 - 19 V HN 8.372 - 19 V HA 5.169 - 19 V C 176.574 - 19 V CA 60.760 - 19 V CB 33.590 - 19 V N 120.700 - 20 F HN 8.221 - 20 F HA 5.034 - 20 F C 173.933 - 20 F CA 54.310 - 20 F CB 40.130 - 20 F N 121.930 - 21 K HN 8.794 - 21 K HA 4.301 - 21 K C 173.645 - 21 K CA 57.800 - 21 K CB 33.680 - 21 K CG 28.010 - 21 K N 121.120 - 22 Y HN 8.357 - 22 Y HA 5.530 - 22 Y C 173.173 - 22 Y CA 54.700 - 22 Y CB 44.850 - 22 Y N 119.550 - 23 V HN 9.121 - 23 V HA 4.461 - 23 V C 172.229 - 23 V CA 59.190 - 23 V CB 35.350 - 23 V N 114.460 - 24 L HN 7.876 - 24 L HA 5.117 - 24 L C 174.686 - 24 L CA 53.060 - 24 L CB 45.070 - 24 L CG 27.770 - 24 L N 126.150 - 25 I HN 9.171 - 25 I HA 4.675 - 25 I C 174.456 - 25 I CA 59.590 - 25 I CB 43.160 - 25 I N 127.610 - 26 R HN 9.260 - 26 R HA 4.963 - 26 R C 174.259 - 26 R CA 55.380 - 26 R CB 32.070 - 26 R CG 27.790 - 26 R N 128.280 - 27 V HN 9.230 - 27 V HA 4.757 - 27 V C 173.645 - 27 V CA 60.010 - 27 V CB 34.210 - 27 V N 127.650 - 28 H HN 8.852 - 28 H HA 4.982 - 28 H C 175.560 - 28 H CA 54.740 - 28 H CB 33.120 - 28 H N 123.760 - 29 S HN 8.682 - 29 S HA 4.437 - 29 S C 173.375 - 29 S CA 58.400 - 29 S CB 64.200 - 29 S N 116.650 - 31 P HA 4.317 - 31 P C 176.592 - 31 P CA 63.370 - 31 P CB 32.200 - 31 P CG 27.640 - 32 R HN 8.300 - 32 R HA 4.441 - 32 R C 176.452 - 32 R CA 55.120 - 32 R CB 32.180 - 32 R CG 26.990 - 32 R N 122.010 - 33 S HN 9.178 - 33 S HA 4.218 - 33 S C 175.665 - 33 S CA 59.020 - 33 S CB 64.980 - 33 S N 119.570 - 34 G HN 8.699 - 34 G HA2 3.838 - 34 G HA3 4.067 - 34 G C 173.506 - 34 G CA 45.470 - 34 G N 112.170 - 35 A HN 7.844 - 35 A HA 4.598 - 35 A C 175.403 - 35 A CA 50.400 - 35 A CB 18.840 - 35 A N 124.780 - 36 P HA 4.307 - 36 P C 176.598 - 36 P CA 63.570 - 36 P CB 32.030 - 36 P CG 27.500 - 37 A HN 8.090 - 37 A HA 4.247 - 37 A C 176.959 - 37 A CA 52.050 - 37 A CB 19.790 - 37 A N 123.040 - 38 A HN 8.282 - 38 A HA 4.232 - 38 A C 177.379 - 38 A CA 52.420 - 38 A CB 19.780 - 38 A N 124.340 - 39 E HN 8.238 - 39 E HA 4.431 - 39 E C 175.105 - 39 E CA 56.170 - 39 E CB 32.000 - 39 E CG 36.540 - 39 E N 121.170 - 40 S HN 8.282 - 40 S HA 5.284 - 40 S C 173.313 - 40 S CA 57.170 - 40 S CB 66.690 - 40 S N 115.940 - 41 K HN 8.583 - 41 K HA 4.546 - 41 K C 173.344 - 41 K CA 55.630 - 41 K CB 35.540 - 41 K CG 23.520 - 41 K N 117.340 - 42 E HN 8.163 - 42 E HA 5.327 - 42 E C 175.951 - 42 E CA 55.800 - 42 E CB 30.180 - 42 E CG 37.760 - 42 E N 120.480 - 43 I HN 9.504 - 43 I HA 5.227 - 43 I C 174.076 - 43 I CA 58.910 - 43 I CB 41.070 - 43 I N 114.140 - 44 V HN 8.944 - 44 V HA 4.651 - 44 V C 178.166 - 44 V CA 61.540 - 44 V CB 34.950 - 44 V N 121.250 - 45 R HN 8.649 - 45 R HA 5.273 - 45 R C 174.878 - 45 R CA 52.570 - 45 R CB 34.820 - 45 R CG 26.520 - 45 R N 129.840 - 46 G HN 7.159 - 46 G HA2 3.730 - 46 G HA3 4.547 - 46 G CA 49.180 - 46 G N 111.210 - 47 Y HN 6.407 - 47 Y HA 5.532 - 47 Y C 176.592 - 47 Y CA 54.700 - 47 Y CB 43.650 - 47 Y N 117.300 - 48 K HN 10.173 - 48 K HA 4.392 - 48 K CA 59.280 - 48 K CB 32.950 - 48 K N 125.600 - 49 W HA 4.340 - 49 W C 176.460 - 49 W CA 56.440 - 49 W CB 28.740 - 50 A HN 6.222 - 50 A HA 4.317 - 50 A C 176.301 - 50 A CA 52.520 - 50 A CB 19.500 - 50 A N 123.230 - 51 E HN 9.052 - 51 E HA 4.003 - 51 E C 176.745 - 51 E CA 58.180 - 51 E CB 30.620 - 51 E CG 36.270 - 51 E N 128.130 - 52 Y HN 8.454 - 52 Y HA 4.457 - 52 Y C 176.924 - 52 Y CA 57.120 - 52 Y CB 39.780 - 52 Y N 117.410 - 53 H HN 8.912 - 53 H HA 3.743 - 53 H C 179.163 - 53 H CA 64.490 - 53 H CB 29.760 - 53 H N 124.670 - 54 A HN 10.275 - 54 A HA 4.712 - 54 A C 178.471 - 54 A CA 55.130 - 54 A CB 18.800 - 54 A N 123.740 - 55 D HN 7.353 - 55 D HA 4.556 - 55 D C 179.880 - 55 D CA 57.750 - 55 D CB 41.440 - 55 D N 116.220 - 56 I HN 7.330 - 56 I HA 3.820 - 56 I C 177.449 - 56 I CA 65.030 - 56 I CB 38.830 - 56 I N 116.980 - 57 Y HN 8.035 - 57 Y HA 3.759 - 57 Y C 177.699 - 57 Y CA 63.330 - 57 Y CB 38.570 - 57 Y N 119.120 - 58 D HN 9.456 - 58 D HA 4.069 - 58 D C 178.930 - 58 D CA 58.180 - 58 D CB 40.240 - 58 D N 121.120 - 59 K HN 6.974 - 59 K HA 4.057 - 59 K C 178.481 - 59 K CA 59.290 - 59 K CB 33.050 - 59 K CG 25.030 - 59 K N 120.750 - 60 V HN 8.505 - 60 V HA 3.759 - 60 V C 178.334 - 60 V CA 65.960 - 60 V CB 32.130 - 60 V N 119.110 - 61 S HN 8.827 - 61 S HA 4.078 - 61 S C 178.166 - 61 S CA 61.910 - 61 S CB 62.330 - 61 S N 115.220 - 62 G HN 7.622 - 62 G HA2 3.917 - 62 G HA3 4.014 - 62 G C 176.609 - 62 G CA 47.410 - 62 G N 111.040 - 63 D HN 7.910 - 63 D HA 4.337 - 63 D C 179.828 - 63 D CA 57.540 - 63 D CB 40.150 - 63 D N 123.860 - 64 M HN 8.692 - 64 M HA 4.243 - 64 M C 179.740 - 64 M CA 57.100 - 64 M CB 32.250 - 64 M CG 33.270 - 64 M N 119.600 - 65 Q HN 8.513 - 65 Q HA 4.244 - 65 Q C 180.545 - 65 Q CA 59.160 - 65 Q CB 28.120 - 65 Q CG 34.510 - 65 Q N 123.060 - 66 K HN 7.481 - 66 K HA 4.055 - 66 K C 177.536 - 66 K CA 59.200 - 66 K CB 32.330 - 66 K CG 25.530 - 66 K N 119.640 - 67 Q HN 7.339 - 67 Q HA 4.464 - 67 Q C 175.508 - 67 Q CA 54.860 - 67 Q CB 29.620 - 67 Q CG 34.260 - 67 Q N 115.770 - 68 G HN 7.770 - 68 G HA2 3.855 - 68 G HA3 4.199 - 68 G C 174.405 - 68 G CA 46.050 - 69 C HN 7.698 - 69 C HA 4.713 - 69 C C 173.453 - 69 C CA 58.540 - 69 C CB 30.410 - 69 C N 117.840 - 70 D HN 8.357 - 70 D HA 4.838 - 70 D C 175.613 - 70 D CA 53.540 - 70 D CB 43.780 - 70 D N 122.910 - 71 C HN 8.512 - 71 C HA 5.714 - 71 C C 173.331 - 71 C CA 57.970 - 71 C CB 32.730 - 71 C N 117.060 - 72 E HN 8.900 - 72 E HA 4.651 - 72 E C 174.878 - 72 E CA 55.310 - 72 E CB 33.990 - 72 E CG 36.770 - 72 E N 119.360 - 73 C HN 9.207 - 73 C HA 3.994 - 73 C C 174.738 - 73 C CA 58.720 - 73 C CB 26.780 - 73 C N 126.110 - 74 L HN 9.075 - 74 L HA 4.463 - 74 L C 176.139 - 74 L CA 54.120 - 74 L CB 40.860 - 74 L CG 26.760 - 74 L N 129.300 - 75 G HN 7.509 - 75 G HA2 3.355 - 75 G HA3 4.081 - 75 G CA 43.080 - 76 G HN 8.070 - 76 G HA2 3.401 - 76 G HA3 4.285 - 76 G CA 44.810 - 77 G HN 7.656 - 77 G HA2 3.924 - 77 G HA3 4.167 - 77 G C 172.076 - 77 G CA 46.210 - 78 R HN 9.958 - 78 R HA 4.650 - 78 R CA 53.790 - 78 R CB 33.480 - 78 R CG 27.510 - 78 R N 110.000 - 79 I HN 8.696 - 79 I HA 4.397 - 79 I C 174.248 - 79 I CA 59.440 - 79 I CB 41.280 - 79 I N 122.130 - 80 S HN 8.948 - 80 S HA 4.675 - 80 S C 173.645 - 80 S CA 55.450 - 80 S CB 63.980 - 80 S N 118.550 - 82 Q CA 54.480 - 82 Q CB 27.630 - 82 Q CG 33.400 - 83 S HA 4.163 - 83 S C 177.990 - 83 S CA 59.340 - 83 S CB 63.160 - 84 Q HN 8.920 - 84 Q HA 4.000 - 84 Q C 176.910 - 84 Q CA 58.830 - 84 Q CB 28.000 - 84 Q CG 33.880 - 84 Q N 123.920 - 89 H HA 5.620 - 89 H C 173.471 - 89 H CA 54.370 - 89 H CB 34.760 - 90 V HN 8.410 - 90 V HA 4.306 - 90 V C 173.630 - 90 V CA 61.520 - 90 V CB 33.200 - 90 V N 129.930 - 91 Y HN 8.758 - 91 Y HA 5.557 - 91 Y C 176.295 - 91 Y CA 56.040 - 91 Y CB 37.700 - 91 Y N 123.010 - 92 G HN 7.988 - 92 G HA2 4.080 - 92 G HA3 4.293 - 92 G C 174.633 - 92 G CA 46.050 - 93 Y HN 8.077 - 93 Y HA 5.257 - 93 Y CA 56.730 - 93 Y CB 39.960 - 93 Y N 114.750 - 94 S HN 6.060 - 94 S HA 4.787 - 94 S C 179.295 - 94 S CA 55.110 - 94 S CB 63.780 - 94 S N 111.210 - 95 M C 178.614 - 95 M CA 59.420 - 95 M CB 31.950 - 95 M CG 33.260 - 96 A HN 9.470 - 96 A HA 3.867 - 96 A C 180.832 - 96 A CA 55.010 - 96 A CB 18.920 - 96 A N 123.780 - 97 Y HN 8.080 - 97 Y HA 4.587 - 97 Y C 176.435 - 97 Y CA 57.340 - 97 Y CB 40.870 - 97 Y N 112.340 - 98 G HN 7.989 - 98 G HA2 4.243 - 98 G HA3 4.519 - 98 G C 172.106 - 98 G CA 44.640 - 98 G N 110.500 - 99 P HA 4.931 - 99 P C 177.204 - 99 P CA 62.650 - 99 P CB 31.420 - 99 P CG 27.020 - 100 A HN 7.355 - 100 A HA 4.263 - 100 A C 175.962 - 100 A CA 50.630 - 100 A CB 19.240 - 100 A N 126.310 - 101 Q HN 7.836 - 101 Q HA 3.928 - 101 Q C 175.525 - 101 Q CA 54.550 - 101 Q CB 26.340 - 101 Q CG 33.850 - 101 Q N 119.720 - 102 H HN 6.966 - 102 H HA 3.953 - 102 H C 176.539 - 102 H CA 58.290 - 102 H CB 31.270 - 102 H N 125.680 - 103 A HN 8.252 - 103 A HA 3.024 - 103 A C 180.842 - 103 A CA 54.970 - 103 A CB 18.190 - 103 A N 122.380 - 104 I HN 7.394 - 104 I HA 3.617 - 104 I C 178.428 - 104 I CA 64.090 - 104 I CB 37.150 - 104 I N 119.620 - 105 S HN 7.093 - 105 S HA 3.671 - 105 S C 176.644 - 105 S CA 60.450 - 105 S CB 61.530 - 105 S N 114.830 - 106 T HN 8.532 - 106 T HA 3.429 - 106 T C 175.560 - 106 T CA 67.290 - 106 T CB 68.350 - 106 T N 114.810 - 107 E HN 7.293 - 107 E HA 3.867 - 107 E C 179.700 - 107 E CA 59.910 - 107 E CB 29.350 - 107 E CG 36.100 - 107 E N 122.930 - 108 K HN 7.347 - 108 K HA 4.024 - 108 K C 179.436 - 108 K CA 58.050 - 108 K CB 31.680 - 108 K CG 25.020 - 108 K N 116.980 - 109 I HN 8.446 - 109 I HA 3.399 - 109 I C 177.431 - 109 I CA 66.460 - 109 I CB 38.550 - 109 I N 121.410 - 110 K HN 8.841 - 110 K HA 3.797 - 110 K C 177.534 - 110 K CA 59.070 - 110 K CB 32.600 - 110 K CG 25.500 - 110 K N 120.900 - 111 A HN 6.930 - 111 A HA 4.024 - 111 A C 178.953 - 111 A CA 54.130 - 111 A CB 17.940 - 111 A N 117.800 - 112 K HN 7.128 - 112 K HA 3.993 - 112 K C 175.053 - 112 K CA 56.500 - 112 K CB 32.750 - 112 K CG 25.270 - 112 K N 118.310 - 113 Y HN 7.910 - 113 Y HA 4.167 - 113 Y C 173.645 - 113 Y CA 54.680 - 113 Y CB 36.870 - 113 Y N 118.700 - 114 P HA 4.297 - 114 P C 177.222 - 114 P CA 63.200 - 114 P CB 32.160 - 114 P CG 27.630 - 117 E HA 4.557 - 117 E C 175.505 - 117 E CA 56.190 - 117 E CB 30.630 - 117 E CG 36.510 - 118 V HN 8.775 - 118 V HA 5.401 - 118 V C 175.578 - 118 V CA 60.910 - 118 V CB 32.530 - 118 V N 130.380 - 119 T HN 9.178 - 119 T HA 4.795 - 119 T C 172.666 - 119 T CA 59.710 - 119 T CB 72.780 - 119 T N 119.570 - 120 W HN 8.238 - 120 W HA 5.777 - 120 W C 175.333 - 120 W CA 54.990 - 120 W CB 32.900 - 120 W N 114.420 - 121 A HN 8.890 - 121 A HA 4.211 - 121 A C 176.137 - 121 A CA 51.930 - 121 A CB 23.270 - 121 A N 121.510 - 123 D HN 7.948 - 123 D HA 4.807 - 123 D C 175.805 - 123 D CA 53.780 - 123 D CB 42.970 - 123 D N 119.370 - 124 G HN 8.308 - 124 G HA2 3.966 - 124 G HA3 4.200 - 124 G C 172.391 - 124 G CA 45.510 - 125 Y HN 7.771 - 125 Y HA 4.217 - 125 Y CA 61.030 - 125 Y CB 40.530 - 125 Y N 121.660 - -S2 -1 0.27064709519 M -2 0.281202809954 A -3 0.372033355885 V -4 0.521543398681 A -5 0.741666451501 D -6 0.80737809893 L -7 0.799077391113 A -8 0.768529168619 L -9 0.780055070631 I -10 0.82131143453 P -11 0.876162191321 D -12 0.893034075903 V -13 0.899230550226 D -14 0.898370364834 I -15 0.871743597978 D -19 0.884001239491 V -20 0.889877825329 F -21 0.897424097957 K -22 0.91602377635 Y -23 0.922845527209 V -24 0.916707271788 L -25 0.908916999302 I -26 0.894062358841 R -27 0.863317448597 V -28 0.688020063306 H -29 0.461539478155 S -31 0.377060957245 P -32 0.485514489728 R -33 0.544111970237 S -34 0.480734009381 G -35 0.420626236274 A -36 0.366166735013 P -37 0.39389503803 A -38 0.480893717931 A -39 0.637257453617 E -40 0.790278822927 S -41 0.856903840442 K -42 0.881396561122 E -43 0.903587748247 I -44 0.907731970517 V -45 0.917894918245 R -46 0.912534861427 G -47 0.90523556131 Y -48 0.869509992368 K -49 0.845742217956 W -50 0.822238416827 A -51 0.852647754006 E -52 0.881645210518 Y -53 0.928683711848 H -54 0.924342046663 A -55 0.924657204639 D -56 0.918819820301 I -57 0.924419614141 Y -58 0.919549745561 D -59 0.907066859094 K -60 0.892346173074 V -61 0.89177023503 S -62 0.891533151726 G -63 0.90039721383 D -64 0.88650804098 M -65 0.876683645785 Q -66 0.839010065041 K -67 0.79118915977 Q -68 0.723597053787 G -69 0.721314497901 C -70 0.747596050213 D -71 0.814693870615 C -72 0.819759517655 E -73 0.828771084724 C -74 0.835202629464 L -75 0.859595714678 G -76 0.875572868619 G -77 0.882783445135 G -78 0.884750651814 R -79 0.868497488876 I -80 0.854644015408 S -82 0.842760074937 Q -83 0.841169897226 S -84 0.837574420983 Q -89 0.891268412404 H -90 0.873316351267 V -91 0.865078614932 Y -92 0.871361101733 G -93 0.898579810498 Y -94 0.921219814492 S -95 0.91439157756 M -96 0.876857025909 A -97 0.811345923347 Y -98 0.777389717732 G -99 0.76721876837 P -100 0.810925285228 A -101 0.856520127343 Q -102 0.905047258469 H -103 0.919939971255 A -104 0.919794766465 I -105 0.919073469898 S -106 0.917744707457 T -107 0.916901851205 E -108 0.906974563804 K -109 0.899417138994 I -110 0.876040898612 K -111 0.84847323718 A -112 0.783008827598 K -113 0.723368263627 Y -114 0.670481081009 P -117 0.82525276459 E -118 0.892218795631 V -119 0.900410036824 T -120 0.887937656557 W -121 0.817039795092 A -123 0.673765518657 D -124 0.631731134458 G -125 0.608976995824 Y - -pH -7.20 diff --git a/train_model/shifts/6628.tab b/train_model/shifts/6628.tab deleted file mode 100644 index 6de5e74..0000000 --- a/train_model/shifts/6628.tab +++ /dev/null @@ -1,996 +0,0 @@ -REMARK 14 H HN 8.465 40.487 18.291 -REMARK 14 H CA 55.941 40.487 18.291 -REMARK 14 H CB 30.851 40.487 18.291 -REMARK 14 H N 126.143 40.487 18.291 -REMARK 15 G HN 8.428 32.880 18.291 -REMARK 15 G CA 45.381 32.880 18.291 -REMARK 15 G N 109.150 32.880 18.291 -REMARK 33 E HN 9.043 38.800 18.291 -REMARK 33 E CA 59.521 38.800 18.291 -REMARK 33 E CB 28.771 38.800 18.291 -REMARK 33 E N 118.573 38.800 18.291 -REMARK 34 D HN 7.269 37.427 18.291 -REMARK 34 D CA 54.511 37.427 18.291 -REMARK 34 D CB 41.801 37.427 18.291 -REMARK 34 D N 117.228 37.427 18.291 -REMARK 35 G HN 8.270 31.577 18.291 -REMARK 35 G CA 45.941 31.577 18.291 -REMARK 35 G N 109.106 31.577 18.291 -REMARK 123 S HN 8.387 30.637 18.291 -REMARK 123 S CA 59.981 30.637 18.291 -REMARK 123 S CB 62.851 30.637 18.291 -REMARK 123 S N 113.513 30.637 18.291 -REMARK 249 E CA 60.631 29.907 18.291 -REMARK 249 E CB 29.031 29.907 18.291 -REMARK 253 V HN 8.248 32.220 18.291 -REMARK 253 V CA 66.761 32.220 18.291 -REMARK 253 V CB 31.961 32.220 18.291 -REMARK 253 V N 120.214 32.220 18.291 -REMARK 254 E HN 7.607 32.147 18.291 -REMARK 254 E CA 59.791 32.147 18.291 -REMARK 254 E CB 29.151 32.147 18.291 -REMARK 254 E N 121.557 32.147 18.291 -REMARK 255 L HN 8.826 30.557 18.291 -REMARK 255 L CA 58.151 30.557 18.291 -REMARK 255 L CB 40.561 30.557 18.291 -REMARK 255 L N 123.985 30.557 18.291 -REMARK 256 K HN 7.723 32.367 18.291 -REMARK 256 K CA 59.521 32.367 18.291 -REMARK 256 K CB 31.831 32.367 18.291 -REMARK 256 K N 119.584 32.367 18.291 -REMARK 257 A HN 7.569 35.490 18.291 -REMARK 257 A CA 55.031 35.490 18.291 -REMARK 257 A CB 17.751 35.490 18.291 -REMARK 257 A N 121.772 35.490 18.291 -REMARK 258 F HN 8.375 34.257 18.291 -REMARK 258 F CA 60.631 34.257 18.291 -REMARK 258 F CB 39.321 34.257 18.291 -REMARK 258 F N 121.252 34.257 18.291 -REMARK 259 Q HN 8.677 35.997 18.291 -REMARK 259 Q CA 58.421 35.997 18.291 -REMARK 259 Q CB 27.791 35.997 18.291 -REMARK 259 Q N 119.683 35.997 18.291 -REMARK 260 A HN 7.505 37.017 18.291 -REMARK 260 A CA 54.251 37.017 18.291 -REMARK 260 A CB 17.951 37.017 18.291 -REMARK 260 A N 121.288 37.017 18.291 -REMARK 261 T HN 7.511 41.250 18.291 -REMARK 261 T CA 63.111 41.250 18.291 -REMARK 261 T CB 70.151 41.250 18.291 -REMARK 261 T N 109.899 41.250 18.291 -REMARK 262 Q HN 7.444 44.200 18.291 -REMARK 262 Q CA 55.681 44.200 18.291 -REMARK 262 Q CB 28.961 44.200 18.291 -REMARK 262 Q N 120.990 44.200 18.291 - -DATA SEQUENCE GPLGSGQYKD NIRHGVCWIY YPDGGSLVGE VNEDGEMTGE KIAYVYPDER -DATA SEQUENCE TALYGKFIDG EMIEGKLATL MSTEEGRPHF ELMPGNSVYH FDKSTSScIS -DATA SEQUENCE TNALLPDPYE SERVYVAESL ISSAGEGLFS KVAVGPNTVM SFYNGVRITH -DATA SEQUENCE QEVDSRDWAL NGNTLSLDEE TVIDVPEPYN HVSKYCASLG HKANHSFTPN -DATA SEQUENCE CIYDMFVHPR FGPIKCIRTL RAVEADEELT VAYGYDHSPP GKSGPEAPEW -DATA SEQUENCE YQVELKAFQA TQQK -DATA SEQUENCE YQVELKAFQA TQQK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 P CA 62.841 - 2 P CB 33.411 - 3 L HN 9.110 - 3 L CA 52.411 - 3 L CB 44.121 - 3 L N 124.690 - 6 G CA 44.811 - 7 Q HN 8.203 - 7 Q CA 55.931 - 7 Q CB 29.691 - 7 Q N 119.130 - 8 Y CA 56.831 - 8 Y CB 39.921 - 9 K HN 8.704 - 9 K CA 61.011 - 9 K CB 32.111 - 9 K N 129.919 - 10 D HN 8.828 - 10 D CA 58.531 - 10 D CB 38.121 - 10 D N 123.142 - 11 N CA 54.941 - 11 N CB 41.161 - 12 I HN 8.295 - 12 I CB 39.711 - 12 I N 117.647 - 13 R HN 7.929 - 13 R CA 61.341 - 13 R CB 38.561 - 13 R N 126.682 - 16 V HN 8.166 - 16 V CA 62.791 - 16 V CB 32.331 - 16 V N 121.068 - 17 C HN 8.398 - 17 C CA 57.881 - 17 C CB 30.281 - 17 C N 127.491 - 18 W HN 8.402 - 18 W CA 56.121 - 18 W CB 31.121 - 18 W N 125.627 - 19 I HN 9.248 - 19 I CA 60.441 - 19 I CB 40.161 - 19 I N 125.595 - 20 Y HN 8.516 - 20 Y CA 57.551 - 20 Y CB 39.531 - 20 Y N 124.794 - 21 Y HN 8.773 - 21 Y CA 55.991 - 21 Y CB 36.861 - 21 Y N 124.206 - 22 P CA 65.311 - 22 P CB 31.461 - 23 D HN 6.686 - 23 D CA 54.491 - 23 D CB 43.181 - 23 D N 112.260 - 24 G HN 7.967 - 24 G CA 44.421 - 24 G N 108.819 - 25 G HN 9.239 - 25 G CA 44.031 - 25 G N 112.796 - 26 S HN 8.415 - 26 S CA 57.881 - 26 S CB 66.571 - 26 S N 113.466 - 27 L HN 8.479 - 27 L CA 53.321 - 27 L CB 46.271 - 27 L N 120.230 - 28 V HN 8.767 - 28 V CA 58.301 - 28 V CB 34.221 - 28 V N 120.209 - 29 G HN 7.938 - 29 G CA 44.161 - 29 G N 112.311 - 30 E HN 8.281 - 30 E CA 55.931 - 30 E CB 30.211 - 30 E N 122.097 - 31 V HN 7.601 - 31 V CA 60.901 - 31 V CB 33.241 - 31 V N 118.860 - 32 N HN 8.433 - 32 N CA 51.421 - 32 N CB 38.481 - 32 N N 120.237 - 36 E HN 7.877 - 36 E CA 54.821 - 36 E CB 31.711 - 36 E N 119.010 - 37 M HN 9.249 - 37 M CA 53.451 - 37 M CB 29.231 - 37 M N 125.064 - 38 T HN 7.586 - 38 T CA 59.851 - 38 T CB 72.601 - 38 T N 122.527 - 39 G HN 8.807 - 39 G CA 44.361 - 39 G N 115.354 - 41 K CA 54.501 - 41 K CB 32.311 - 42 I HN 7.929 - 42 I CA 58.811 - 42 I CB 38.401 - 42 I N 126.682 - 43 A HN 8.002 - 43 A CA 50.121 - 43 A CB 23.981 - 43 A N 124.524 - 44 Y HN 8.003 - 44 Y CA 56.441 - 44 Y CB 37.441 - 44 Y N 120.479 - 45 V HN 8.291 - 45 V CA 63.331 - 45 V CB 32.611 - 45 V N 122.097 - 46 Y HN 7.456 - 46 Y CA 54.271 - 46 Y CB 37.881 - 46 Y N 117.217 - 47 P CA 64.661 - 47 P CB 32.701 - 48 D HN 7.254 - 48 D CA 54.361 - 48 D CB 39.781 - 48 D N 114.749 - 49 E HN 8.837 - 49 E CA 58.341 - 49 E CB 27.731 - 49 E N 114.594 - 50 R HN 7.939 - 50 R CA 58.151 - 50 R CB 34.721 - 50 R N 116.034 - 51 T HN 10.073 - 51 T CA 65.121 - 51 T CB 67.321 - 51 T N 122.549 - 52 A HN 8.972 - 52 A CA 50.321 - 52 A CB 25.221 - 52 A N 130.145 - 53 L HN 9.412 - 53 L CA 53.381 - 53 L CB 43.861 - 53 L N 119.939 - 54 Y HN 9.452 - 54 Y CA 55.601 - 54 Y CB 43.241 - 54 Y N 124.995 - 55 G HN 9.657 - 55 G CA 46.121 - 55 G N 119.543 - 56 K HN 7.796 - 56 K CA 56.061 - 56 K CB 34.331 - 56 K N 124.497 - 57 F HN 8.908 - 57 F CA 55.991 - 57 F CB 43.701 - 57 F N 128.301 - 58 I HN 8.893 - 58 I CA 61.421 - 58 I CB 41.081 - 58 I N 120.119 - 59 D HN 10.027 - 59 D CA 54.751 - 59 D CB 39.461 - 59 D N 134.774 - 60 G HN 8.429 - 60 G CA 45.341 - 60 G N 101.867 - 61 E HN 8.204 - 61 E CA 55.081 - 61 E CB 31.251 - 61 E N 124.255 - 62 M HN 9.072 - 62 M CA 57.431 - 62 M CB 33.471 - 62 M N 128.250 - 63 I HN 8.598 - 63 I CA 60.901 - 63 I N 132.368 - 64 E HN 7.723 - 64 E CA 56.651 - 64 E CB 32.301 - 64 E N 118.337 - 65 G HN 9.328 - 65 G CA 43.251 - 65 G N 115.623 - 66 K HN 8.934 - 66 K CA 55.411 - 66 K CB 35.501 - 66 K N 123.989 - 67 L HN 8.697 - 67 L CA 56.711 - 67 L CB 43.011 - 67 L N 123.985 - 68 A HN 9.637 - 68 A CA 51.101 - 68 A CB 24.181 - 68 A N 130.458 - 69 T HN 8.906 - 69 T CA 60.891 - 69 T CB 71.491 - 69 T N 116.155 - 70 L HN 9.413 - 70 L CA 55.801 - 70 L CB 41.641 - 70 L N 130.334 - 71 M HN 8.695 - 71 M CA 55.601 - 71 M CB 33.401 - 71 M N 128.024 - 72 S HN 7.665 - 72 S CA 57.681 - 72 S CB 64.031 - 72 S N 112.350 - 73 T HN 8.396 - 73 T CA 61.471 - 73 T CB 70.651 - 73 T N 114.140 - 74 E HN 8.460 - 74 E CA 56.781 - 74 E CB 30.931 - 74 E N 124.210 - 75 E HN 7.863 - 75 E CA 54.431 - 75 E CB 32.171 - 75 E N 120.888 - 76 G CA 44.891 - 77 R HN 8.087 - 77 R CA 55.931 - 77 R CB 30.021 - 77 R N 120.209 - 78 P CA 62.711 - 79 H HN 7.383 - 79 H CA 54.881 - 79 H CB 31.711 - 79 H N 120.692 - 80 F HN 8.233 - 80 F CA 56.771 - 80 F CB 41.291 - 80 F N 123.669 - 81 E HN 8.454 - 81 E CA 54.631 - 81 E CB 32.231 - 81 E N 121.288 - 82 L HN 8.903 - 82 L CA 55.931 - 82 L CB 41.771 - 82 L N 127.761 - 83 M HN 8.399 - 83 M CA 53.391 - 83 M CB 31.641 - 83 M N 123.176 - 84 P CA 63.751 - 84 P CB 32.311 - 85 G CA 44.161 - 86 N CA 52.991 - 86 N CB 39.531 - 87 S HN 8.178 - 87 S CA 60.221 - 87 S CB 63.381 - 87 S N 118.051 - 88 V HN 7.836 - 88 V CA 60.711 - 88 V CB 35.131 - 88 V N 122.352 - 89 Y HN 9.001 - 89 Y CA 56.441 - 89 Y CB 40.831 - 89 Y N 122.367 - 90 H HN 8.359 - 90 H CA 54.031 - 90 H CB 32.951 - 90 H N 116.972 - 91 F HN 8.616 - 91 F CA 60.091 - 91 F CB 38.491 - 91 F N 121.018 - 92 D HN 9.283 - 92 D CA 53.051 - 92 D CB 42.011 - 92 D N 134.249 - 93 K HN 6.307 - 93 K CA 57.561 - 93 K CB 33.351 - 93 K N 122.161 - 94 S HN 9.940 - 94 S CA 58.011 - 94 S CB 65.331 - 94 S N 126.129 - 95 T HN 8.234 - 95 T CA 59.451 - 95 T CB 71.491 - 95 T N 108.829 - 96 S HN 8.478 - 96 S CA 60.811 - 96 S CB 63.381 - 96 S N 113.897 - 97 S CA 57.811 - 97 S CB 63.441 - 98 c HN 9.014 - 98 c CA 55.181 - 98 c CB 40.841 - 98 c N 127.491 - 99 I HN 8.757 - 99 I CA 61.421 - 99 I CB 37.431 - 99 I N 125.794 - 100 S HN 8.487 - 100 S CA 60.481 - 100 S CB 63.051 - 100 S N 124.524 - 101 T CA 64.341 - 101 T CB 69.411 - 102 N HN 8.488 - 102 N CA 52.731 - 102 N CB 38.681 - 102 N N 121.993 - 103 A HN 8.566 - 103 A CA 55.201 - 103 A CB 20.011 - 103 A N 123.176 - 104 L HN 7.975 - 104 L CA 53.581 - 104 L CB 41.061 - 104 L N 114.561 - 105 L HN 7.242 - 105 L CA 51.821 - 105 L CB 42.811 - 105 L N 125.750 - 106 P CA 63.421 - 106 P CB 32.501 - 107 D CA 55.461 - 107 D CB 41.681 - 111 S CA 58.851 - 112 E HN 8.712 - 112 E CA 54.681 - 112 E CB 35.601 - 112 E N 114.004 - 113 R HN 7.351 - 113 R CA 54.681 - 113 R CB 31.611 - 113 R N 120.461 - 114 V HN 9.365 - 114 V CA 64.641 - 114 V CB 31.701 - 114 V N 125.614 - 115 Y CA 55.791 - 115 Y CB 40.901 - 116 V HN 8.431 - 116 V CA 61.291 - 116 V CB 33.311 - 116 V N 121.557 - 117 A HN 8.490 - 117 A CA 51.291 - 117 A CB 21.731 - 117 A N 129.546 - 118 E HN 8.279 - 118 E CA 58.471 - 118 E CB 29.691 - 118 E N 121.288 - 119 S HN 8.612 - 119 S CA 58.851 - 119 S CB 62.731 - 119 S N 117.242 - 120 L HN 9.074 - 120 L CA 55.931 - 120 L CB 40.991 - 120 L N 128.031 - 124 A HN 7.437 - 124 A CA 52.601 - 124 A CB 17.791 - 124 A N 121.990 - 125 G HN 8.131 - 125 G CA 45.531 - 125 G N 107.207 - 126 E HN 8.371 - 126 E CA 56.261 - 126 E CB 32.031 - 126 E N 124.147 - 127 G HN 9.331 - 127 G CA 43.381 - 127 G N 109.653 - 129 F CA 63.751 - 130 S CA 58.451 - 130 S CB 64.771 - 132 V HN 7.680 - 132 V CA 59.011 - 132 V CB 36.571 - 132 V N 109.346 - 133 A HN 8.234 - 133 A CA 51.691 - 133 A CB 18.711 - 133 A N 124.524 - 134 V HN 8.371 - 134 V CA 59.661 - 134 V CB 36.761 - 134 V N 115.921 - 135 G HN 8.248 - 135 G CA 43.841 - 135 G N 106.722 - 136 P CA 62.571 - 136 P CB 33.091 - 137 N HN 7.443 - 137 N CA 52.201 - 137 N CB 38.161 - 137 N N 112.584 - 138 T HN 8.560 - 138 T CA 63.361 - 138 T CB 69.871 - 138 T N 118.275 - 139 V HN 9.877 - 139 V CA 65.331 - 139 V CB 31.351 - 139 V N 130.628 - 140 M CA 54.751 - 141 S HN 6.767 - 141 S CA 56.571 - 141 S CB 65.921 - 141 S N 102.299 - 142 F HN 9.438 - 142 F CA 54.551 - 142 F CB 44.031 - 142 F N 117.170 - 143 Y CA 55.141 - 144 N HN 6.516 - 144 N CA 52.141 - 144 N CB 40.571 - 144 N N 117.604 - 145 G HN 6.739 - 145 G CA 45.081 - 145 G N 105.526 - 146 V CA 62.291 - 146 V CB 31.561 - 147 R HN 6.847 - 147 R CA 55.141 - 147 R CB 31.001 - 147 R N 120.617 - 148 I HN 8.921 - 148 I CA 59.461 - 148 I CB 41.331 - 148 I N 120.436 - 149 T HN 8.052 - 149 T CA 61.021 - 149 T CB 72.281 - 149 T N 110.388 - 150 H HN 8.438 - 150 H CA 59.771 - 150 H CB 28.781 - 150 H N 118.615 - 151 Q HN 8.467 - 151 Q CA 59.711 - 151 Q CB 27.801 - 151 Q N 118.051 - 152 E HN 7.603 - 152 E CA 59.121 - 152 E CB 29.691 - 152 E N 119.902 - 153 V HN 7.148 - 153 V CA 66.701 - 153 V CB 32.131 - 153 V N 119.664 - 154 D HN 8.477 - 154 D CA 56.511 - 154 D CB 40.441 - 154 D N 118.299 - 155 S HN 7.313 - 155 S CA 58.591 - 155 S CB 64.291 - 155 S N 111.847 - 156 R HN 7.279 - 156 R CA 54.111 - 156 R CB 32.041 - 156 R N 121.060 - 157 D HN 8.056 - 157 D CA 54.551 - 157 D CB 42.721 - 157 D N 119.728 - 158 W HN 8.262 - 158 W CA 60.221 - 158 W CB 28.711 - 158 W N 123.996 - 159 A HN 8.649 - 159 A CA 54.811 - 159 A CB 17.991 - 159 A N 124.180 - 160 L HN 7.862 - 160 L CA 54.881 - 160 L CB 42.621 - 160 L N 116.960 - 161 N CA 54.621 - 161 N CB 37.641 - 162 G HN 8.728 - 162 G CA 47.421 - 162 G N 109.169 - 163 N HN 9.398 - 163 N CA 51.821 - 163 N CB 39.401 - 163 N N 116.702 - 164 T HN 7.340 - 164 T CA 61.021 - 164 T CB 70.451 - 164 T N 113.696 - 165 L HN 8.784 - 165 L CA 53.911 - 165 L CB 45.231 - 165 L N 125.291 - 166 S HN 8.775 - 166 S CA 60.681 - 166 S CB 62.601 - 166 S N 123.445 - 167 L HN 8.718 - 167 L CA 56.291 - 167 L CB 44.051 - 167 L N 129.110 - 168 D CA 53.311 - 168 D CB 40.441 - 169 E HN 8.797 - 169 E CA 59.251 - 169 E CB 29.301 - 169 E N 116.140 - 170 E HN 8.583 - 170 E CA 57.431 - 170 E CB 32.561 - 170 E N 117.774 - 171 T HN 8.480 - 171 T CA 63.361 - 171 T CB 70.521 - 171 T N 119.036 - 172 V HN 8.799 - 172 V CA 61.161 - 172 V CB 34.151 - 172 V N 128.840 - 173 I HN 8.607 - 173 I CA 59.201 - 173 I CB 39.321 - 173 I N 125.571 - 179 Y CA 56.501 - 179 Y CB 40.441 - 180 N HN 8.116 - 180 N CA 53.251 - 180 N CB 40.371 - 180 N N 117.286 - 181 H HN 9.836 - 181 H CA 56.511 - 181 H CB 31.641 - 181 H N 119.400 - 182 V CA 60.971 - 183 S HN 7.772 - 183 S CA 57.881 - 183 S CB 65.401 - 183 S N 111.309 - 184 K HN 7.580 - 184 K CA 57.231 - 184 K CB 28.001 - 184 K N 125.603 - 185 Y HN 8.420 - 185 Y CA 64.001 - 185 Y CB 39.141 - 185 Y N 128.840 - 186 C CA 58.661 - 186 C CB 35.751 - 187 A HN 8.478 - 187 A CA 51.031 - 187 A CB 17.731 - 187 A N 125.603 - 189 L CA 53.081 - 190 G HN 8.987 - 190 G CA 47.431 - 190 G N 113.196 - 191 H HN 8.022 - 191 H CA 57.421 - 191 H CB 28.521 - 191 H N 116.972 - 192 K HN 7.695 - 192 K CA 54.301 - 192 K CB 30.871 - 192 K N 119.130 - 193 A HN 6.693 - 193 A CA 52.401 - 193 A CB 17.861 - 193 A N 117.781 - 196 S HN 6.687 - 196 S CA 55.791 - 196 S CB 65.401 - 196 S N 116.744 - 197 F HN 8.281 - 197 F CA 60.421 - 197 F CB 37.971 - 197 F N 119.829 - 198 T HN 8.489 - 198 T CA 57.631 - 198 T CB 68.951 - 198 T N 112.823 - 199 P CA 63.551 - 199 P CB 32.701 - 200 N HN 8.518 - 200 N CA 55.531 - 200 N CB 41.551 - 200 N N 121.288 - 201 C HN 7.969 - 201 C CA 53.421 - 201 C CB 32.301 - 201 C N 120.104 - 204 D CA 52.011 - 204 D CB 45.461 - 205 M HN 8.749 - 205 M CA 56.451 - 205 M CB 32.821 - 205 M N 123.629 - 206 F HN 8.325 - 206 F CA 58.721 - 206 F CB 44.421 - 206 F N 123.386 - 207 V HN 8.245 - 207 V CA 62.271 - 207 V CB 30.961 - 207 V N 128.998 - 215 K HN 6.689 - 215 K CA 56.651 - 215 K CB 30.481 - 215 K N 115.918 - 216 C HN 7.662 - 216 C CA 57.941 - 216 C CB 33.731 - 216 C N 117.781 - 217 I CA 59.801 - 217 I CB 46.171 - 218 R CA 51.661 - 218 R CB 31.611 - 222 A HN 8.580 - 222 A CA 51.291 - 222 A CB 21.771 - 222 A N 129.627 - 223 V HN 8.197 - 223 V CA 58.041 - 223 V CB 30.181 - 223 V N 120.209 - 224 E CA 55.021 - 224 E CB 31.581 - 225 A HN 8.295 - 225 A CA 54.101 - 225 A CB 18.511 - 225 A N 121.557 - 226 D HN 9.082 - 226 D CA 57.031 - 226 D CB 39.141 - 226 D N 116.972 - 231 V CA 59.011 - 231 V CB 35.311 - 232 A HN 8.529 - 232 A CA 52.401 - 232 A CB 19.421 - 232 A N 123.626 - 233 Y CA 56.381 - 233 Y CB 35.881 - 234 G HN 8.757 - 234 G CA 46.381 - 234 G N 108.611 - 235 Y CA 55.121 - 235 Y CB 40.361 - 236 D CA 57.411 - 236 D CB 39.641 - 241 G CA 44.821 - 242 K CA 53.361 - 242 K CB 30.821 - 243 S CA 58.331 - 243 S CB 63.841 - 244 G HN 7.968 - 244 G CA 44.031 - 244 G N 111.219 - 246 E CA 55.911 - 247 A HN 5.857 - 247 A CA 55.051 - 247 A CB 18.351 - 247 A N 125.755 - 250 W HN 7.855 - 250 W CA 58.851 - 250 W CB 27.081 - 250 W N 115.058 - 251 Y HN 5.700 - 251 Y CA 61.131 - 251 Y CB 36.921 - 251 Y N 126.143 - 252 Q HN 7.490 - 252 Q CA 59.511 - 252 Q CB 28.391 - 252 Q N 119.400 - 263 Q HN 7.888 - 263 Q CA 55.931 - 263 Q CB 29.231 - 263 Q N 121.557 - 264 K HN 7.885 - 264 K CA 57.751 - 264 K CB 33.611 - 264 K N 128.824 - -S2 -2 0.726853169829 P -3 0.724611776952 L -6 0.639743433915 G -7 0.648695800819 Q -8 0.740359370812 Y -9 0.890366179726 K -10 0.917934432627 D -11 0.919866287212 N -12 0.924742325869 I -13 0.93625646592 R -16 0.796024213005 V -17 0.77489922093 C -18 0.765932189395 W -19 0.782143987788 I -20 0.77404296327 Y -21 0.803742005003 Y -22 0.850588511665 P -23 0.897934785831 D -24 0.890377357408 G -25 0.882515142023 G -26 0.878591002347 S -27 0.891974625802 L -28 0.879802054402 V -29 0.826161487728 G -30 0.780744961748 E -31 0.77572037071 V -32 0.795630038354 N -36 0.861108194581 E -37 0.889921961285 M -38 0.89359203302 T -39 0.880899059614 G -41 0.879132706256 K -42 0.887644147523 I -43 0.882175799801 A -44 0.85433500488 Y -45 0.829696681777 V -46 0.827016755187 Y -47 0.841174241635 P -48 0.868549555754 D -49 0.892891183103 E -50 0.918330599671 R -51 0.932176497506 T -52 0.932839635153 A -53 0.925392966671 L -54 0.909976848564 Y -55 0.8925026747 G -56 0.866145716105 K -57 0.868775689934 F -58 0.855269781756 I -59 0.855556593797 D -60 0.814203631371 G -61 0.807401265302 E -62 0.806928769183 M -63 0.839903275884 I -64 0.861590010041 E -65 0.870904702633 G -66 0.87219488647 K -67 0.869939451769 L -68 0.87304387426 A -69 0.830470451434 T -70 0.779308259676 L -71 0.70835699263 M -72 0.675741064274 S -73 0.679768706464 T -74 0.713730882586 E -75 0.757557522282 E -76 0.75638587301 G -77 0.767966420179 R -78 0.773561862305 P -79 0.802222158611 H -80 0.804359786751 F -81 0.790253925957 E -82 0.716458328365 L -83 0.646132467887 M -84 0.574113189507 P -85 0.597820572708 G -86 0.658198373722 N -87 0.778181219933 S -88 0.839376253584 V -89 0.865484986122 Y -90 0.868532179788 H -91 0.860380703155 F -92 0.856823539236 D -93 0.855822621219 K -94 0.863258989768 S -95 0.859770881836 T -96 0.878879227596 S -97 0.892855713348 S -98 0.920180810988 C -99 0.875366907304 I -100 0.828880317678 S -101 0.787163647197 T -102 0.785390607224 N -103 0.809065853744 A -104 0.818234577874 L -105 0.848098216757 L -106 0.871220413726 P -107 0.918946642813 D -111 0.896994582575 S -112 0.895906366878 E -113 0.891264672211 R -114 0.885485166988 V -115 0.872091428409 Y -116 0.850942682752 V -117 0.822054811348 A -118 0.7814617318 E -119 0.734208320187 S -120 0.720748951036 L -124 0.753314572766 A -125 0.748992625648 G -126 0.784237096793 E -127 0.85610306325 G -129 0.918122368878 F -130 0.911664947073 S -132 0.911556601177 V -133 0.894443711764 A -134 0.883238795185 V -135 0.85315003253 G -136 0.841372894848 P -137 0.841806532262 N -138 0.861784452693 T -139 0.893220410792 V -140 0.911360697155 M -141 0.929934322576 S -142 0.935135197564 F -143 0.923128895465 Y -144 0.879562982872 N -145 0.84070640917 G -146 0.828989363248 V -147 0.845965442401 R -148 0.87166473009 I -149 0.886211062905 T -150 0.901355610243 H -151 0.91135474878 Q -152 0.91851083398 E -153 0.912912805816 V -154 0.901795332533 D -155 0.884803962003 S -156 0.882162960959 R -157 0.880475869664 D -158 0.862921747248 W -159 0.831701470582 A -160 0.794074771671 L -161 0.792927284509 N -162 0.79788757567 G -163 0.820875369063 N -164 0.833820983509 T -165 0.847293647351 L -166 0.844491255906 S -167 0.836163134198 L -168 0.836263550474 D -169 0.849090202855 E -170 0.859841667408 E -171 0.862878319263 T -172 0.864860329442 V -173 0.859856852314 I -179 0.830999065639 Y -180 0.828897189491 N -181 0.850368183495 H -182 0.866129640974 V -183 0.886218813075 S -184 0.901449907913 K -185 0.914852257726 Y -186 0.904522592754 C -187 0.889246078967 A -189 0.874968363463 L -190 0.875786914864 G -191 0.874245140769 H -192 0.882228277447 K -193 0.886693149711 A -196 0.902583082115 S -197 0.872186033708 F -198 0.843880499294 T -199 0.844911565067 P -200 0.882600141414 N -201 0.929147531989 C -204 0.907544753778 D -205 0.84588161199 M -206 0.791006699582 F -207 0.713764918082 V -215 0.898826620462 K -216 0.911909907412 C -217 0.928464020511 I -218 0.934043491951 R -222 0.878327267265 A -223 0.875846022312 V -224 0.86440858837 E -225 0.871917529668 A -226 0.891890106498 D -231 0.903537083617 V -232 0.860640936944 A -233 0.855316952876 Y -234 0.863780502769 G -235 0.90417737217 Y -236 0.921703135265 D -241 0.815961946182 NONE -242 0.817408775595 K -243 0.723421943485 S -244 0.687340738817 G -246 0.816642192946 E -247 0.907833492242 A -250 0.919796255265 W -251 0.924001105554 Y -252 0.92172187675 Q -263 0.576703687119 Q -264 0.654633553704 K - -pH -7.00 diff --git a/train_model/shifts/6646.tab b/train_model/shifts/6646.tab deleted file mode 100644 index 8d2b526..0000000 --- a/train_model/shifts/6646.tab +++ /dev/null @@ -1,860 +0,0 @@ -REMARK 56 D HN 8.980 72.883 41.266 -REMARK 56 D C 176.300 72.883 41.266 -REMARK 56 D CA 57.300 72.883 41.266 -REMARK 56 D CB 40.300 72.883 41.266 -REMARK 56 D N 127.170 72.883 41.266 -REMARK 57 D HN 8.020 72.707 41.266 -REMARK 57 D HA 4.680 72.707 41.266 -REMARK 57 D C 177.300 72.707 41.266 -REMARK 57 D CA 56.100 72.707 41.266 -REMARK 57 D CB 42.400 72.707 41.266 -REMARK 57 D N 117.870 72.707 41.266 -REMARK 58 A HN 9.140 67.460 41.266 -REMARK 58 A HA 4.330 67.460 41.266 -REMARK 58 A C 176.900 67.460 41.266 -REMARK 58 A CA 52.300 67.460 41.266 -REMARK 58 A CB 21.600 67.460 41.266 -REMARK 58 A N 120.770 67.460 41.266 - -DATA SEQUENCE SGDIAYWDED EHFFIVDRLK SLIKYKGYQV APAELESILL QHPNIFDAGV -DATA SEQUENCE AGLPDDDAGE LPAAVVVLEH GKTMTEKEIV DYVASQVTTA KKLRGGVVFV -DATA SEQUENCE DEVPKGLTGK LDARKIREIL IKAKKGGKSK L - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 S HN 8.330 - 1 S HA 4.410 - 1 S C 175.000 - 1 S CA 58.400 - 1 S CB 63.800 - 1 S N 116.270 - 2 G HN 8.560 - 2 G HA2 3.970 - 2 G C 173.600 - 2 G CA 45.400 - 2 G N 111.370 - 3 D HN 8.190 - 3 D HA 4.620 - 3 D C 175.900 - 3 D CA 54.400 - 3 D CB 41.400 - 3 D N 121.070 - 4 I HN 8.050 - 4 I HA 4.060 - 4 I C 175.400 - 4 I CA 61.000 - 4 I CB 39.000 - 4 I N 121.470 - 5 A HN 8.320 - 5 A HA 4.220 - 5 A C 176.800 - 5 A CA 52.300 - 5 A CB 19.500 - 5 A N 128.170 - 6 Y HN 8.000 - 6 Y C 174.900 - 6 Y CA 57.800 - 6 Y CB 39.300 - 6 Y N 119.870 - 7 W HN 7.930 - 7 W HA 4.510 - 7 W C 176.300 - 7 W CA 56.900 - 7 W CB 30.100 - 7 W N 122.770 - 8 D HN 8.090 - 8 D HA 4.570 - 8 D C 175.900 - 8 D CA 54.100 - 8 D CB 41.500 - 8 D N 123.270 - 9 E HN 8.220 - 9 E HA 4.050 - 9 E C 176.300 - 9 E CA 57.500 - 9 E CB 30.300 - 9 E N 122.170 - 10 D HN 8.250 - 10 D HA 4.050 - 10 D CA 55.200 - 10 D CB 41.400 - 10 D N 120.870 - 11 E HN 8.260 - 11 E C 176.500 - 11 E CA 57.300 - 11 E CB 29.900 - 11 E N 120.570 - 12 H HN 8.260 - 12 H HA 4.590 - 12 H C 174.800 - 12 H CA 56.700 - 12 H CB 29.300 - 12 H N 118.770 - 13 F HN 7.930 - 13 F HA 4.410 - 13 F C 175.200 - 13 F CA 58.500 - 13 F CB 39.000 - 13 F N 119.570 - 14 F HN 8.120 - 14 F HA 4.480 - 14 F C 175.500 - 14 F CA 58.000 - 14 F CB 39.500 - 14 F N 120.770 - 15 I HN 8.060 - 15 I HA 4.020 - 15 I C 175.000 - 15 I CA 61.900 - 15 I CB 32.900 - 15 I N 122.570 - 16 V HN 8.090 - 16 V HA 3.950 - 16 V C 176.100 - 16 V CA 62.000 - 16 V CB 32.600 - 16 V N 123.270 - 17 D HN 8.320 - 17 D HA 4.440 - 17 D C 176.900 - 17 D CA 55.200 - 17 D CB 41.400 - 17 D N 123.270 - 18 R HN 8.270 - 18 R HA 4.130 - 18 R C 177.200 - 18 R N 121.770 - 19 L HN 8.190 - 19 L HA 4.200 - 19 L C 178.000 - 19 L CA 55.600 - 19 L CB 41.500 - 19 L N 121.070 - 20 K HN 8.010 - 20 K HA 4.500 - 20 K C 176.600 - 20 K CA 56.900 - 20 K CB 32.500 - 20 K N 120.170 - 21 S HN 8.060 - 21 S HA 4.430 - 21 S C 173.600 - 21 S CA 58.600 - 21 S CB 63.400 - 21 S N 115.370 - 22 L HN 7.640 - 22 L HA 4.030 - 22 L C 174.000 - 22 L CA 55.100 - 22 L CB 43.300 - 22 L N 121.670 - 23 I HN 8.980 - 23 I C 175.200 - 23 I CA 60.900 - 23 I N 124.470 - 24 K HN 8.820 - 24 K HA 4.950 - 24 K CA 55.300 - 24 K CB 30.000 - 24 K N 129.770 - 25 Y HN 7.830 - 25 Y HA 4.130 - 25 Y CA 56.100 - 25 Y CB 40.400 - 25 Y N 127.170 - 26 K HN 9.270 - 26 K C 176.100 - 26 K CA 57.400 - 26 K CB 30.500 - 26 K N 125.470 - 27 G HN 8.060 - 27 G HA2 3.750 - 27 G C 176.100 - 27 G N 107.870 - 28 Y HN 8.880 - 28 Y C 175.200 - 28 Y CA 57.500 - 28 Y CB 39.900 - 28 Y N 122.770 - 29 Q HN 8.510 - 29 Q HA 4.970 - 29 Q C 175.200 - 29 Q CA 55.100 - 29 Q CB 30.300 - 29 Q N 121.270 - 30 V HN 9.400 - 30 V HA 4.940 - 30 V C 173.900 - 30 V CA 61.600 - 30 V CB 34.600 - 30 V N 126.270 - 31 A HN 9.360 - 31 A HA 4.170 - 31 A CA 49.700 - 31 A CB 18.900 - 31 A N 133.370 - 32 P C 177.700 - 32 P CA 65.300 - 32 P CB 32.500 - 33 A HN 8.530 - 33 A HA 4.390 - 33 A C 180.400 - 33 A CB 18.700 - 33 A N 117.170 - 34 E HN 7.310 - 34 E HA 4.380 - 34 E C 178.600 - 34 E CA 58.800 - 34 E CB 29.800 - 34 E N 117.970 - 35 L HN 6.720 - 35 L C 178.600 - 35 L CA 57.300 - 35 L CB 43.900 - 35 L N 118.670 - 36 E HN 8.890 - 36 E C 177.500 - 36 E CA 60.600 - 36 E CB 28.800 - 36 E N 119.670 - 37 S HN 7.830 - 37 S HA 4.140 - 37 S C 176.700 - 37 S CA 61.900 - 37 S N 112.270 - 38 I HN 7.090 - 38 I HA 3.800 - 38 I C 173.800 - 38 I CA 64.100 - 38 I CB 38.800 - 38 I N 120.770 - 39 L HN 8.180 - 39 L HA 4.060 - 39 L C 177.400 - 39 L CA 58.800 - 39 L CB 41.900 - 39 L N 121.970 - 40 L HN 8.480 - 40 L HA 3.770 - 40 L C 178.500 - 40 L CA 57.300 - 40 L CB 41.700 - 40 L N 116.670 - 41 Q HN 7.310 - 41 Q HA 4.090 - 41 Q C 177.000 - 41 Q CA 56.500 - 41 Q CB 29.000 - 41 Q N 114.270 - 42 H HN 8.050 - 42 H HA 4.160 - 42 H CA 57.400 - 42 H CB 31.500 - 42 H N 125.070 - 43 P C 178.200 - 43 P CA 64.300 - 43 P CB 32.200 - 44 N HN 11.310 - 44 N HA 4.800 - 44 N C 174.800 - 44 N CA 53.300 - 44 N CB 38.400 - 44 N N 119.570 - 45 I HN 7.820 - 45 I HA 4.110 - 45 I C 173.100 - 45 I CA 62.700 - 45 I CB 38.200 - 45 I N 122.270 - 46 F HN 8.990 - 46 F HA 4.620 - 46 F C 174.400 - 46 F CA 58.500 - 46 F CB 40.700 - 46 F N 129.170 - 47 D HN 8.220 - 47 D HA 4.810 - 47 D C 173.100 - 47 D CA 52.500 - 47 D CB 43.700 - 47 D N 115.870 - 48 A HN 8.320 - 48 A HA 5.140 - 48 A C 174.200 - 48 A CA 51.500 - 48 A CB 23.900 - 48 A N 122.770 - 49 G HN 8.640 - 49 G HA2 4.630 - 49 G C 171.100 - 49 G CA 44.900 - 49 G N 105.570 - 50 V HN 10.370 - 50 V HA 5.080 - 50 V C 173.900 - 50 V CA 60.400 - 50 V CB 33.500 - 50 V N 127.770 - 51 A HN 8.620 - 51 A HA 4.480 - 51 A C 174.200 - 51 A CA 50.700 - 51 A CB 22.500 - 51 A N 125.670 - 52 G HN 8.710 - 52 G HA2 3.300 - 52 G HA3 4.180 - 52 G C 172.100 - 52 G CA 44.800 - 52 G N 105.570 - 53 L HN 9.160 - 53 L HA 4.790 - 53 L CA 50.900 - 53 L N 128.870 - 54 P C 175.400 - 54 P CA 63.500 - 54 P CB 32.500 - 55 D HN 8.090 - 55 D HA 4.800 - 55 D C 175.500 - 55 D CA 53.600 - 55 D N 123.470 - 59 G HN 8.040 - 59 G HA2 3.560 - 59 G HA3 4.750 - 59 G C 174.800 - 59 G CA 46.800 - 59 G N 111.370 - 60 E HN 8.230 - 60 E HA 4.320 - 60 E CA 55.300 - 60 E CB 30.100 - 60 E N 123.070 - 62 P C 174.300 - 62 P CA 63.600 - 62 P CB 31.400 - 63 A HN 8.680 - 63 A HA 4.850 - 63 A C 173.700 - 63 A CA 50.900 - 63 A CB 23.900 - 63 A N 129.270 - 64 A HN 8.480 - 64 A HA 5.640 - 64 A C 176.300 - 64 A CA 49.800 - 64 A CB 24.400 - 64 A N 118.270 - 65 V HN 9.110 - 65 V HA 5.610 - 65 V C 175.400 - 65 V CA 57.900 - 65 V CB 31.900 - 65 V N 114.170 - 66 V HN 8.380 - 66 V HA 4.620 - 66 V C 173.300 - 66 V CA 60.600 - 66 V CB 36.800 - 66 V N 121.670 - 67 V HN 8.640 - 67 V HA 4.810 - 67 V C 177.000 - 67 V CA 59.800 - 67 V CB 33.400 - 67 V N 126.370 - 68 L HN 9.070 - 68 L HA 4.780 - 68 L C 178.200 - 68 L CA 54.800 - 68 L CB 42.400 - 68 L N 128.970 - 69 E HN 8.350 - 69 E HA 4.900 - 69 E C 176.100 - 69 E CA 56.200 - 69 E CB 30.300 - 69 E N 121.970 - 70 H HN 8.750 - 70 H HA 4.260 - 70 H C 176.800 - 70 H CA 57.900 - 70 H CB 29.100 - 70 H N 122.470 - 71 G HN 8.680 - 71 G C 173.600 - 71 G CA 45.100 - 71 G N 113.870 - 72 K HN 7.750 - 72 K HA 4.740 - 72 K C 175.100 - 72 K CA 53.200 - 72 K CB 33.000 - 72 K N 119.170 - 73 T HN 8.280 - 73 T HA 4.450 - 73 T C 172.800 - 73 T CA 60.400 - 73 T CB 70.600 - 73 T N 113.270 - 74 M HN 7.360 - 74 M HA 4.680 - 74 M C 173.700 - 74 M CA 55.800 - 74 M CB 37.400 - 74 M N 122.770 - 75 T HN 8.710 - 75 T HA 4.660 - 75 T C 175.300 - 75 T CA 60.000 - 75 T CB 71.600 - 75 T N 112.570 - 76 E HN 9.360 - 76 E HA 3.780 - 76 E C 177.100 - 76 E CA 60.300 - 76 E CB 29.800 - 76 E N 121.670 - 77 K HN 8.490 - 77 K HA 4.010 - 77 K C 177.400 - 77 K CA 59.000 - 77 K CB 32.700 - 77 K N 118.970 - 78 E HN 7.860 - 78 E HA 4.100 - 78 E C 180.400 - 78 E CA 59.100 - 78 E CB 30.900 - 78 E N 117.170 - 79 I HN 7.840 - 79 I HA 3.520 - 79 I C 176.900 - 79 I CA 66.400 - 79 I CB 37.400 - 79 I N 120.970 - 80 V HN 8.810 - 80 V HA 3.510 - 80 V C 179.500 - 80 V CA 67.100 - 80 V CB 31.900 - 80 V N 121.870 - 81 D HN 9.080 - 81 D HA 4.410 - 81 D C 178.800 - 81 D CA 57.000 - 81 D CB 39.200 - 81 D N 122.370 - 82 Y HN 7.950 - 82 Y HA 4.510 - 82 Y C 178.900 - 82 Y CA 60.300 - 82 Y CB 37.400 - 82 Y N 123.570 - 83 V HN 8.450 - 83 V HA 2.920 - 83 V C 177.400 - 83 V CA 67.200 - 83 V CB 31.300 - 83 V N 122.070 - 84 A HN 8.240 - 84 A HA 3.880 - 84 A C 178.400 - 84 A CA 54.800 - 84 A CB 18.200 - 84 A N 119.970 - 85 S HN 7.490 - 85 S HA 4.370 - 85 S C 174.400 - 85 S CA 60.100 - 85 S CB 63.800 - 85 S N 110.470 - 86 Q HN 7.840 - 86 Q HA 4.460 - 86 Q C 175.300 - 86 Q CA 55.300 - 86 Q CB 32.300 - 86 Q N 118.470 - 87 V HN 7.040 - 87 V HA 4.940 - 87 V C 175.500 - 87 V CA 58.700 - 87 V CB 36.200 - 87 V N 110.670 - 88 T HN 7.380 - 88 T HA 4.420 - 88 T C 175.900 - 88 T CA 60.800 - 88 T CB 69.200 - 88 T N 110.270 - 89 T HN 8.140 - 89 T C 175.300 - 89 T CA 65.500 - 89 T CB 68.600 - 89 T N 113.470 - 90 A HN 8.180 - 90 A HA 3.880 - 90 A CA 54.700 - 90 A CB 18.600 - 90 A N 122.770 - 92 K C 178.000 - 92 K CA 57.300 - 92 K CB 33.100 - 93 L HN 8.710 - 93 L HA 4.330 - 93 L C 176.400 - 93 L CA 53.000 - 93 L CB 41.400 - 93 L N 125.370 - 94 R HN 8.050 - 94 R HA 4.070 - 94 R C 177.000 - 94 R CA 58.400 - 94 R CB 32.400 - 94 R N 122.070 - 95 G HN 9.100 - 95 G HA2 3.190 - 95 G HA3 3.980 - 95 G C 172.700 - 95 G CA 45.100 - 95 G N 106.970 - 96 G HN 7.290 - 96 G HA2 3.360 - 96 G HA3 4.290 - 96 G C 171.100 - 96 G CA 44.200 - 96 G N 106.170 - 97 V HN 8.960 - 97 V HA 5.110 - 97 V C 174.400 - 97 V CA 59.500 - 97 V CB 36.800 - 97 V N 116.370 - 98 V HN 8.560 - 98 V HA 4.050 - 98 V C 174.600 - 98 V CA 60.500 - 98 V CB 35.100 - 98 V N 125.070 - 99 F HN 8.770 - 99 F HA 5.210 - 99 F C 175.900 - 99 F CA 58.300 - 99 F CB 39.100 - 99 F N 127.670 - 100 V HN 8.670 - 100 V HA 4.860 - 100 V C 174.600 - 100 V CA 58.400 - 100 V CB 36.600 - 100 V N 116.170 - 101 D HN 8.580 - 101 D HA 4.870 - 101 D C 176.600 - 101 D CA 55.200 - 101 D CB 41.000 - 101 D N 117.370 - 102 E HN 7.250 - 102 E HA 4.370 - 102 E C 173.700 - 102 E CA 55.000 - 102 E CB 32.500 - 102 E N 117.570 - 103 V HN 9.290 - 103 V HA 3.880 - 103 V CA 60.200 - 103 V CB 32.200 - 103 V N 128.470 - 104 P C 175.200 - 104 P CA 63.500 - 104 P CB 32.600 - 105 K HN 8.350 - 105 K HA 4.900 - 105 K C 177.400 - 105 K CA 54.200 - 105 K CB 36.700 - 105 K N 122.770 - 106 G HN 8.760 - 106 G HA2 3.960 - 106 G HA3 4.520 - 106 G C 175.900 - 106 G CA 43.800 - 106 G N 108.270 - 107 L HN 8.770 - 107 L HA 4.490 - 107 L C 178.800 - 107 L CA 57.500 - 107 L CB 42.300 - 107 L N 120.970 - 108 T HN 8.070 - 108 T HA 4.460 - 108 T C 175.000 - 108 T CA 60.600 - 108 T CB 68.900 - 108 T N 106.670 - 109 G HN 7.950 - 109 G HA2 3.610 - 109 G HA3 4.310 - 109 G C 173.600 - 109 G CA 45.200 - 109 G N 109.370 - 110 K HN 7.990 - 110 K HA 4.460 - 110 K C 176.400 - 110 K CA 55.000 - 110 K CB 32.800 - 110 K N 120.570 - 111 L HN 8.610 - 111 L HA 4.160 - 111 L C 177.000 - 111 L CA 56.700 - 111 L CB 41.900 - 111 L N 124.770 - 112 D HN 8.230 - 112 D HA 4.750 - 112 D C 174.800 - 112 D CA 52.000 - 112 D CB 40.200 - 112 D N 123.470 - 113 A HN 8.200 - 113 A HA 3.940 - 113 A C 179.400 - 113 A CA 55.300 - 113 A CB 18.900 - 113 A N 127.470 - 114 R HN 8.160 - 114 R HA 3.980 - 114 R C 178.900 - 114 R CA 59.300 - 114 R CB 29.600 - 114 R N 118.870 - 115 K HN 7.670 - 115 K HA 4.020 - 115 K C 179.100 - 115 K CA 58.300 - 115 K CB 32.500 - 115 K N 120.870 - 116 I HN 8.170 - 116 I HA 3.430 - 116 I C 176.500 - 116 I CA 66.000 - 116 I CB 37.600 - 116 I N 119.770 - 117 R HN 7.990 - 117 R HA 3.740 - 117 R C 177.200 - 117 R CA 60.300 - 117 R CB 30.200 - 117 R N 119.270 - 118 E HN 7.760 - 118 E HA 3.970 - 118 E C 178.900 - 118 E CA 59.700 - 118 E CB 29.700 - 118 E N 118.070 - 119 I HN 8.020 - 119 I HA 3.630 - 119 I C 178.700 - 119 I CA 65.200 - 119 I N 120.970 - 120 L HN 7.990 - 120 L HA 4.450 - 120 L C 178.200 - 120 L CA 58.100 - 120 L CB 42.500 - 120 L N 120.270 - 121 I HN 8.600 - 121 I HA 3.470 - 121 I C 178.600 - 121 I CA 65.400 - 121 I CB 38.200 - 121 I N 119.570 - 122 K HN 8.060 - 122 K HA 3.980 - 122 K C 178.400 - 122 K CA 59.200 - 122 K CB 32.600 - 122 K N 120.170 - 123 A HN 7.840 - 123 A HA 4.320 - 123 A C 179.800 - 123 A CA 54.300 - 123 A CB 20.900 - 123 A N 118.970 - 124 K HN 8.250 - 124 K HA 4.480 - 124 K C 177.800 - 124 K CA 56.000 - 124 K CB 33.800 - 124 K N 114.870 - 125 K HN 8.150 - 125 K HA 4.600 - 125 K C 177.200 - 125 K CA 55.800 - 125 K CB 32.100 - 125 K N 119.270 - 126 G HN 8.140 - 126 G HA2 4.040 - 126 G C 174.700 - 126 G CA 45.200 - 126 G N 109.170 - 127 G HN 8.300 - 127 G HA2 4.000 - 127 G C 174.100 - 127 G CA 45.400 - 127 G N 109.070 - 128 K HN 8.280 - 128 K HA 4.450 - 128 K C 176.600 - 128 K CA 56.000 - 128 K CB 33.100 - 128 K N 121.270 - 129 S HN 8.430 - 129 S HA 4.450 - 129 S C 174.100 - 129 S CA 58.300 - 129 S CB 63.600 - 129 S N 117.770 - 130 K HN 8.380 - 130 K HA 4.430 - 130 K C 175.200 - 130 K CA 56.200 - 130 K CB 32.800 - 130 K N 124.370 - 131 L HN 7.970 - 131 L HA 4.180 - 131 L CA 56.800 - 131 L CB 43.100 - 131 L N 129.770 - -S2 -1 0.37871170032 S -2 0.425738266328 G -3 0.534295941279 D -4 0.480362927838 I -5 0.43505098747 A -6 0.434843188624 Y -7 0.514337697415 W -8 0.639626320962 D -9 0.72136095113 E -10 0.777654858031 D -11 0.729118789969 E -12 0.638685250062 H -13 0.568733249509 F -14 0.518717013268 F -15 0.569429933339 I -16 0.626928064697 V -17 0.72584508084 D -18 0.681612542408 R -19 0.602397705337 L -20 0.596282336781 K -21 0.649591176775 S -22 0.780406295916 L -23 0.830983860461 I -24 0.848949149911 K -25 0.827273095146 Y -26 0.794935865337 K -27 0.777186888615 G -28 0.795202851874 Y -29 0.829680733187 Q -30 0.857851277851 V -31 0.854160655925 A -32 0.852051336158 P -33 0.852707226178 A -34 0.860443985613 E -35 0.867904186533 L -36 0.875598540427 E -37 0.878623056565 S -38 0.874742626553 I -39 0.858689664411 L -40 0.860760049461 L -41 0.864116087753 Q -42 0.872473267454 H -43 0.841380340211 P -44 0.794561894479 N -45 0.767172007616 I -46 0.78519606258 F -47 0.833472497831 D -48 0.884711838278 A -49 0.904993059232 G -50 0.910156867924 V -51 0.895120921318 A -52 0.872144795908 G -53 0.841650921991 L -54 0.765279332316 P -55 0.710387588164 D -59 0.80907747244 G -60 0.781927315171 E -62 0.830772598452 P -63 0.897513466715 A -64 0.925364817423 A -65 0.928999451021 V -66 0.905465385874 V -67 0.865744082984 V -68 0.829525871521 L -69 0.80420046272 E -70 0.814977348659 H -71 0.817905629612 G -72 0.833511083881 K -73 0.811739569588 T -74 0.822609136611 M -75 0.826753579034 T -76 0.862477014178 E -77 0.877571740297 K -78 0.901911855618 E -79 0.911672307935 I -80 0.916799080158 V -81 0.912957828477 D -82 0.90329288551 Y -83 0.892841579105 V -84 0.851554031232 A -85 0.841109821172 S -86 0.836925004754 Q -87 0.866898689319 V -88 0.85241165356 T -89 0.836878153005 T -90 0.808233467235 A -92 0.764851606146 K -93 0.763493957081 L -94 0.785530538555 R -95 0.830673019253 G -96 0.864780109975 G -97 0.877006192725 V -98 0.871156445499 V -99 0.870293540802 F -100 0.877723134367 V -101 0.869229643934 D -102 0.852727755395 E -103 0.840914678439 V -104 0.834571361883 P -105 0.825352664373 K -106 0.802256880318 G -107 0.771232231403 L -108 0.73855528613 T -109 0.701547310841 G -110 0.669249886747 K -111 0.67644497679 L -112 0.721502389217 D -113 0.798704210469 A -114 0.850264264473 R -115 0.875586820276 K -116 0.891905326246 I -117 0.901424872505 R -118 0.9000573452 E -119 0.894352519878 I -120 0.886397503101 L -121 0.886200301756 I -122 0.867627677145 K -123 0.827329289931 A -124 0.727314207959 K -125 0.586234817202 K -126 0.382974726224 G -127 0.246448684733 G -128 0.133743445856 K -129 0.0893924009554 S -130 0.0617421670182 K -131 0.0617421670182 L - -pH -7.00 diff --git a/train_model/shifts/6658.tab b/train_model/shifts/6658.tab deleted file mode 100644 index de794e2..0000000 --- a/train_model/shifts/6658.tab +++ /dev/null @@ -1,1214 +0,0 @@ - -DATA SEQUENCE SSQVPDVMVV GEPTLMGGEF GDEDERLITR LENTQFDAAN GIDDEGGSGG -DATA SEQUENCE HMGSGGTPEI PMCAGCDQHI LDRFILKALD RHWHSKCLKC SDCHVPLAER -DATA SEQUENCE CFSRGESVYC KDDFFKRFGT KCAACQLGIP PTQVVRRAQD FVYHLHCFAC -DATA SEQUENCE VVCKRQLATG DEFYLMEDSR LVCKADYETA KQ - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 Q HA 4.388 - 3 Q CA 55.599 - 3 Q CG 33.638 - 4 V HN 7.904 - 4 V HA 4.445 - 4 V CA 59.608 - 4 V N 121.046 - 5 P HA 4.514 - 5 P CA 62.831 - 5 P CB 32.057 - 5 P CG 27.060 - 6 D HN 8.228 - 6 D HA 4.694 - 6 D CA 53.597 - 6 D CB 41.856 - 6 D N 120.762 - 7 V HN 7.892 - 7 V HA 3.138 - 7 V C 174.559 - 7 V CA 61.704 - 7 V CB 31.876 - 7 V N 121.983 - 8 M HN 8.339 - 8 M HA 4.402 - 8 M C 173.436 - 8 M CA 53.909 - 8 M CB 35.473 - 8 M CG 32.422 - 8 M N 126.899 - 9 V HN 7.976 - 9 V HA 4.987 - 9 V C 177.599 - 9 V CA 60.088 - 9 V CB 34.067 - 9 V N 118.285 - 10 V HN 9.214 - 10 V HA 3.872 - 10 V C 177.923 - 10 V CA 64.268 - 10 V CB 31.709 - 10 V N 129.238 - 11 G HN 8.934 - 11 G HA2 3.885 - 11 G HA3 4.495 - 11 G C 173.279 - 11 G CA 43.720 - 11 G N 118.977 - 12 E HN 8.559 - 12 E HA 4.373 - 12 E C 174.566 - 12 E CA 55.048 - 12 E CB 28.684 - 12 E CG 35.627 - 12 E N 120.242 - 13 P HA 4.680 - 13 P C 175.997 - 13 P CA 62.653 - 13 P CB 32.286 - 13 P CG 27.110 - 14 T HN 8.506 - 14 T HA 4.686 - 14 T C 173.098 - 14 T CA 58.947 - 14 T CB 72.004 - 14 T N 112.999 - 15 L HN 8.300 - 15 L HA 4.419 - 15 L C 179.013 - 15 L CA 55.015 - 15 L CB 42.392 - 15 L CG 24.798 - 15 L N 122.168 - 16 M HN 8.827 - 16 M HA 4.125 - 16 M C 177.470 - 16 M CA 57.665 - 16 M CB 33.658 - 16 M CG 31.175 - 16 M N 125.760 - 17 G HN 8.547 - 17 G HA3 4.665 - 17 G C 173.208 - 17 G CA 44.577 - 17 G N 106.052 - 18 G HN 8.122 - 18 G HA2 4.200 - 18 G HA3 3.848 - 18 G C 174.176 - 18 G CA 44.820 - 18 G N 107.469 - 19 E HN 8.352 - 19 E HA 4.343 - 19 E C 176.063 - 19 E CA 56.461 - 19 E CB 30.099 - 19 E CG 36.037 - 19 E N 120.414 - 20 F HN 8.126 - 20 F HA 4.751 - 20 F C 175.720 - 20 F CA 57.915 - 20 F CB 39.819 - 20 F N 121.126 - 21 G HN 8.608 - 21 G HA2 4.099 - 21 G C 175.044 - 21 G CA 45.374 - 21 G N 111.398 - 22 D HN 8.304 - 22 D HA 4.478 - 22 D C 178.357 - 22 D CA 56.397 - 22 D CB 40.445 - 22 D N 121.158 - 23 E HN 8.825 - 23 E HA 4.228 - 23 E C 176.904 - 23 E CA 57.861 - 23 E CB 29.076 - 23 E CG 36.246 - 23 E N 118.447 - 24 D HN 7.849 - 24 D HA 4.805 - 24 D C 174.661 - 24 D CA 54.841 - 24 D CB 42.747 - 24 D N 119.080 - 25 E HN 7.293 - 25 E HA 3.538 - 25 E C 176.130 - 25 E CA 56.084 - 25 E CB 30.427 - 25 E CG 36.679 - 25 E N 121.228 - 26 R HN 8.787 - 26 R HA 4.547 - 26 R C 174.982 - 26 R CA 52.510 - 26 R CB 32.629 - 26 R CG 26.622 - 26 R N 126.313 - 27 L HN 8.343 - 27 L HA 4.405 - 27 L C 176.956 - 27 L CA 54.884 - 27 L CB 42.360 - 27 L CG 27.003 - 27 L N 122.965 - 28 I HN 7.648 - 28 I HA 4.472 - 28 I C 175.650 - 28 I CA 60.300 - 28 I CB 39.394 - 28 I N 123.937 - 29 T HN 8.858 - 29 T HA 4.630 - 29 T C 172.459 - 29 T CA 60.820 - 29 T CB 70.922 - 29 T N 123.261 - 30 R HN 8.718 - 30 R HA 5.057 - 30 R C 174.940 - 30 R CA 55.287 - 30 R CB 31.747 - 30 R CG 27.382 - 30 R N 126.313 - 31 L HN 9.420 - 31 L HA 4.883 - 31 L C 175.851 - 31 L CA 53.439 - 31 L CB 44.585 - 31 L CG 24.161 - 31 L N 128.201 - 32 E HN 8.720 - 32 E HA 4.439 - 32 E C 176.164 - 32 E CA 56.250 - 32 E CB 30.197 - 32 E CG 36.679 - 32 E N 123.040 - 33 N HN 8.744 - 33 N HA 4.662 - 33 N C 176.320 - 33 N CA 51.883 - 33 N CB 38.199 - 33 N N 124.466 - 34 T HN 8.168 - 34 T HA 4.179 - 34 T C 177.870 - 34 T CA 62.872 - 34 T CB 68.728 - 34 T N 117.523 - 35 Q HN 8.015 - 35 Q HA 4.292 - 35 Q C 175.466 - 35 Q CA 55.464 - 35 Q CB 28.597 - 35 Q CG 33.628 - 35 Q N 120.676 - 36 F HN 7.578 - 36 F HA 4.366 - 36 F CA 58.160 - 36 F CB 39.527 - 36 F N 120.492 - 37 D HN 8.045 - 37 D HA 4.452 - 37 D C 175.822 - 37 D CA 53.851 - 37 D CB 40.971 - 37 D N 122.727 - 38 A HN 7.944 - 38 A HA 4.158 - 38 A C 177.897 - 38 A CA 52.763 - 38 A CB 18.751 - 38 A N 124.944 - 39 A HN 8.146 - 39 A HA 4.243 - 39 A C 177.679 - 39 A CA 52.604 - 39 A CB 18.724 - 39 A N 122.108 - 40 N HN 8.030 - 40 N HA 4.677 - 40 N C 175.538 - 40 N CA 53.201 - 40 N CB 38.967 - 40 N N 117.070 - 41 G HN 8.188 - 41 G HA3 3.964 - 41 G C 174.232 - 41 G CA 45.312 - 41 G N 109.388 - 42 I HN 7.926 - 42 I HA 4.201 - 42 I C 175.854 - 42 I CA 60.928 - 42 I CB 38.718 - 42 I N 119.949 - 43 D HN 8.323 - 43 D HA 4.633 - 43 D C 175.890 - 43 D CA 53.995 - 43 D CB 41.131 - 43 D N 124.202 - 44 D HN 8.181 - 44 D HA 4.601 - 44 D C 176.588 - 44 D CA 54.221 - 44 D CB 41.167 - 44 D N 121.398 - 45 E HN 8.451 - 45 E HA 4.253 - 45 E C 177.413 - 45 E CA 56.982 - 45 E CB 29.532 - 45 E CG 36.189 - 45 E N 121.686 - 46 G HN 8.429 - 46 G HA2 3.942 - 46 G C 175.151 - 46 G CA 45.426 - 46 G N 109.671 - 56 G HA2 3.978 - 56 G CA 44.805 - 57 T HN 7.988 - 57 T HA 4.604 - 57 T CA 59.327 - 57 T CB 69.489 - 57 T N 116.186 - 58 P HA 4.684 - 58 P C 177.444 - 58 P CA 62.706 - 58 P CB 34.155 - 59 E HN 8.506 - 59 E HA 4.226 - 59 E C 175.602 - 59 E CA 55.865 - 59 E CB 29.912 - 59 E N 122.004 - 60 I HN 8.110 - 60 I HA 4.246 - 60 I CA 58.187 - 60 I CB 38.691 - 60 I N 125.384 - 61 P HA 4.397 - 61 P C 176.352 - 61 P CA 63.065 - 61 P CB 31.910 - 61 P CG 27.077 - 62 M HN 8.293 - 62 M HA 4.488 - 62 M C 174.592 - 62 M CA 52.924 - 62 M CB 33.997 - 62 M CG 31.646 - 62 M N 121.207 - 63 C HN 8.265 - 63 C HA 4.387 - 63 C C 177.441 - 63 C CA 58.031 - 63 C CB 30.543 - 63 C N 124.924 - 64 A HN 8.512 - 64 A HA 3.928 - 64 A C 177.279 - 64 A CA 53.133 - 64 A CB 17.540 - 64 A N 132.695 - 65 G HN 9.490 - 65 G HA2 3.895 - 65 G HA3 4.391 - 65 G C 174.295 - 65 G CA 45.899 - 65 G N 112.861 - 66 C HN 7.757 - 66 C HA 5.044 - 66 C C 175.407 - 66 C CA 57.934 - 66 C CB 31.872 - 66 C N 118.470 - 67 D HN 8.115 - 67 D HA 4.414 - 67 D CA 56.011 - 67 D CB 39.592 - 67 D N 120.892 - 68 Q HN 7.750 - 68 Q HA 4.692 - 68 Q CB 33.677 - 68 Q CG 30.716 - 68 Q N 114.996 - 69 H HA 4.966 - 69 H C 179.231 - 69 H CA 58.670 - 69 H CB 31.716 - 70 I HN 9.807 - 70 I HA 3.889 - 70 I C 173.862 - 70 I CA 61.233 - 70 I CB 37.985 - 70 I N 121.068 - 71 L HN 8.868 - 71 L HA 4.414 - 71 L C 176.333 - 71 L CA 53.431 - 71 L CB 41.043 - 71 L CG 24.978 - 71 L N 128.003 - 72 D HN 6.761 - 72 D HA 4.602 - 72 D C 174.527 - 72 D CA 53.739 - 72 D CB 42.376 - 72 D N 118.847 - 73 R HN 8.414 - 73 R HA 3.661 - 73 R C 175.183 - 73 R CA 58.728 - 73 R CB 29.852 - 73 R CG 26.811 - 73 R N 119.644 - 74 F HN 7.606 - 74 F HA 5.384 - 74 F C 174.101 - 74 F CA 55.946 - 74 F CB 41.303 - 74 F N 113.183 - 75 I HN 9.168 - 75 I HA 4.356 - 75 I C 174.366 - 75 I CA 59.759 - 75 I CB 42.152 - 75 I N 120.972 - 76 L HN 8.488 - 76 L HA 5.442 - 76 L C 175.826 - 76 L CA 53.361 - 76 L CB 42.578 - 76 L CG 27.812 - 76 L N 123.535 - 77 K HN 9.321 - 77 K HA 5.478 - 77 K C 175.616 - 77 K CA 54.246 - 77 K CB 34.726 - 77 K CG 24.819 - 77 K N 124.106 - 78 A HN 8.894 - 78 A HA 4.645 - 78 A C 177.539 - 78 A CA 51.854 - 78 A CB 22.566 - 78 A N 126.668 - 79 L HN 10.019 - 79 L HA 3.930 - 79 L C 176.021 - 79 L CA 56.460 - 79 L CB 38.004 - 79 L CG 28.077 - 79 L N 123.469 - 80 D HN 8.776 - 80 D HA 4.053 - 80 D C 174.349 - 80 D CA 55.946 - 80 D CB 39.520 - 80 D N 111.275 - 81 R HN 7.812 - 81 R HA 4.449 - 81 R CA 53.687 - 81 R CB 31.772 - 81 R N 119.381 - 82 H HN 8.122 - 82 H HA 5.589 - 82 H CA 55.879 - 82 H CB 32.221 - 82 H N 118.382 - 83 W HN 9.063 - 83 W HA 5.792 - 83 W C 178.889 - 83 W CA 55.944 - 83 W CB 32.750 - 83 W N 117.421 - 84 H HN 9.250 - 84 H HA 4.956 - 84 H C 179.242 - 84 H CA 58.675 - 84 H CB 31.853 - 84 H N 121.379 - 85 S HN 9.058 - 85 S HA 4.324 - 85 S CA 61.654 - 85 S CB 62.065 - 85 S N 117.235 - 86 K HA 4.268 - 86 K C 176.771 - 86 K CA 57.305 - 86 K CB 31.675 - 86 K CG 25.049 - 87 C HN 7.545 - 87 C HA 4.390 - 87 C C 174.577 - 87 C CA 61.112 - 87 C CB 32.374 - 87 C N 117.154 - 88 L HN 7.037 - 88 L HA 3.976 - 88 L C 172.339 - 88 L CA 53.812 - 88 L CB 38.890 - 88 L CG 26.841 - 88 L N 124.393 - 89 K HN 7.261 - 89 K HA 4.985 - 89 K C 174.164 - 89 K CA 52.706 - 89 K CB 36.092 - 89 K CG 23.147 - 89 K N 122.827 - 90 C HN 8.072 - 90 C HA 4.001 - 90 C C 177.357 - 90 C CA 59.629 - 90 C CB 31.615 - 90 C N 121.968 - 91 S HN 9.140 - 91 S HA 4.159 - 91 S C 173.709 - 91 S CA 61.898 - 91 S CB 63.800 - 91 S N 126.660 - 92 D HN 8.857 - 92 D HA 4.957 - 92 D C 176.314 - 92 D CA 55.818 - 92 D CB 42.267 - 92 D N 121.610 - 93 C HN 7.999 - 93 C HA 4.764 - 93 C C 176.512 - 93 C CA 58.993 - 93 C CB 29.959 - 93 C N 118.435 - 94 H HN 7.671 - 94 H HA 4.489 - 94 H C 173.727 - 94 H CA 56.679 - 94 H CB 27.132 - 94 H N 116.107 - 95 V HN 8.378 - 95 V HA 4.561 - 95 V C 177.005 - 95 V CA 60.682 - 95 V CB 32.582 - 95 V N 124.446 - 96 P HA 4.540 - 96 P C 176.803 - 96 P CA 62.986 - 96 P CB 31.728 - 96 P CG 28.007 - 97 L HN 8.237 - 97 L HA 4.409 - 97 L C 174.695 - 97 L CA 53.935 - 97 L CB 43.111 - 97 L CG 23.163 - 97 L N 126.081 - 98 A HN 7.917 - 98 A HA 4.421 - 98 A C 176.888 - 98 A CA 51.324 - 98 A CB 21.587 - 98 A N 122.163 - 99 E HN 8.565 - 99 E HA 4.147 - 99 E C 175.895 - 99 E CA 60.423 - 99 E CB 30.429 - 99 E CG 36.512 - 99 E N 116.449 - 100 R HN 8.815 - 100 R HA 5.090 - 100 R C 173.930 - 100 R CA 54.549 - 100 R CB 33.127 - 100 R CG 26.112 - 100 R N 119.968 - 101 C HN 8.845 - 101 C HA 4.873 - 101 C C 169.856 - 101 C CA 55.124 - 101 C CB 32.243 - 101 C N 115.672 - 102 F HN 8.589 - 102 F HA 4.914 - 102 F C 175.223 - 102 F CA 56.269 - 102 F CB 42.127 - 102 F N 117.892 - 103 S HN 8.662 - 103 S HA 5.356 - 103 S C 173.787 - 103 S CA 56.527 - 103 S CB 65.992 - 103 S N 115.695 - 104 R HN 8.166 - 104 R HA 4.460 - 104 R C 176.398 - 104 R CA 55.491 - 104 R CB 32.421 - 104 R N 124.347 - 105 G HN 8.361 - 105 G CA 45.170 - 105 G N 110.495 - 106 E HN 8.232 - 106 E HA 4.357 - 106 E CA 56.615 - 106 E CB 29.203 - 106 E CG 36.320 - 106 E N 120.910 - 107 S HN 7.806 - 107 S HA 4.774 - 107 S C 172.465 - 107 S CA 58.359 - 107 S CB 65.706 - 107 S N 116.116 - 108 V HN 7.953 - 108 V HA 4.876 - 108 V C 174.344 - 108 V CA 59.920 - 108 V CB 34.270 - 108 V N 119.258 - 109 Y HN 9.078 - 109 Y HA 6.075 - 109 Y C 176.273 - 109 Y CA 56.914 - 109 Y CB 44.883 - 109 Y N 120.710 - 110 C HN 9.456 - 110 C HA 5.013 - 110 C C 174.950 - 110 C CA 56.880 - 110 C CB 30.367 - 110 C N 119.613 - 111 K HN 8.731 - 111 K HA 3.516 - 111 K C 177.375 - 111 K CA 60.454 - 111 K CB 32.641 - 111 K CG 24.613 - 111 K N 121.281 - 112 D HN 8.104 - 112 D HA 4.434 - 112 D C 179.363 - 112 D CA 58.024 - 112 D CB 40.884 - 112 D N 117.646 - 113 D HN 8.881 - 113 D HA 4.731 - 113 D C 177.026 - 113 D CA 58.467 - 113 D CB 40.697 - 113 D N 121.074 - 114 F HN 8.802 - 114 F HA 3.575 - 114 F C 177.174 - 114 F CA 61.885 - 114 F CB 38.980 - 114 F N 121.875 - 115 F HN 7.949 - 115 F HA 3.821 - 115 F C 178.224 - 115 F CA 62.145 - 115 F CB 38.350 - 115 F N 115.813 - 116 K HN 7.841 - 116 K HA 3.991 - 116 K C 178.471 - 116 K CA 59.465 - 116 K CB 32.534 - 116 K CG 25.506 - 116 K N 120.381 - 117 R HN 7.231 - 117 R HA 3.737 - 117 R C 178.447 - 117 R CA 58.134 - 117 R CB 30.530 - 117 R CG 27.381 - 117 R N 116.346 - 118 F HN 7.876 - 118 F HA 4.634 - 118 F C 173.864 - 118 F CA 57.527 - 118 F CB 39.328 - 118 F N 114.809 - 119 G HN 8.010 - 119 G HA2 4.158 - 119 G HA3 3.732 - 119 G C 172.849 - 119 G CA 44.112 - 119 G N 108.538 - 120 T HN 8.872 - 120 T HA 3.404 - 120 T C 173.799 - 120 T CA 64.398 - 120 T CB 69.031 - 120 T N 119.943 - 121 K HN 8.199 - 121 K HA 4.121 - 121 K C 175.760 - 121 K CA 54.999 - 121 K CB 33.593 - 121 K CG 24.549 - 121 K N 125.500 - 122 C HN 7.936 - 122 C HA 4.252 - 122 C C 177.548 - 122 C CA 57.795 - 122 C CB 30.936 - 122 C N 123.582 - 123 A HN 8.725 - 123 A HA 3.915 - 123 A C 177.231 - 123 A CA 54.143 - 123 A CB 17.702 - 123 A N 132.607 - 124 A HN 8.665 - 124 A HA 4.691 - 124 A C 178.156 - 124 A CA 53.660 - 124 A CB 20.931 - 124 A N 120.763 - 125 C HN 8.119 - 125 C HA 4.881 - 125 C C 175.682 - 125 C CA 59.161 - 125 C CB 30.718 - 125 C N 117.076 - 126 Q HN 7.863 - 126 Q HA 3.970 - 126 Q CA 57.679 - 126 Q CB 25.393 - 126 Q CG 33.722 - 126 Q N 114.755 - 127 L HN 8.102 - 127 L HA 4.668 - 127 L C 177.514 - 127 L CA 54.051 - 127 L CB 43.463 - 127 L CG 26.675 - 127 L N 120.767 - 128 G HN 8.376 - 128 G HA2 3.860 - 128 G C 173.687 - 128 G CA 44.717 - 128 G N 108.580 - 129 I HN 8.047 - 129 I HA 4.369 - 129 I C 176.213 - 129 I CA 58.372 - 129 I CB 40.208 - 129 I N 123.660 - 130 P HA 4.244 - 130 P CA 62.731 - 130 P CB 32.007 - 130 P CG 26.995 - 131 P HA 4.195 - 131 P C 177.642 - 131 P CA 64.188 - 131 P CB 32.346 - 132 T HN 6.916 - 132 T HA 4.093 - 132 T C 173.730 - 132 T CA 60.976 - 132 T CB 68.568 - 132 T N 104.074 - 133 Q HN 7.391 - 133 Q HA 4.400 - 133 Q C 174.735 - 133 Q CA 55.100 - 133 Q CB 30.154 - 133 Q CG 34.100 - 133 Q N 122.635 - 134 V HN 8.124 - 134 V HA 4.509 - 134 V C 175.344 - 134 V CA 61.762 - 134 V CB 32.050 - 134 V N 121.202 - 135 V HN 9.033 - 135 V HA 4.883 - 135 V C 175.825 - 135 V CA 59.009 - 135 V CB 36.149 - 135 V N 116.868 - 136 R HN 8.255 - 136 R HA 4.472 - 136 R C 174.815 - 136 R CA 53.512 - 136 R CB 33.191 - 136 R N 116.007 - 137 R HN 7.676 - 137 R HA 5.323 - 137 R C 175.624 - 137 R CA 54.620 - 137 R CB 33.845 - 137 R CG 28.936 - 137 R N 119.251 - 138 A HN 8.518 - 138 A HA 4.787 - 138 A C 175.376 - 138 A CA 52.043 - 138 A CB 21.688 - 138 A N 123.999 - 139 Q HN 9.139 - 139 Q HA 3.752 - 139 Q CA 57.759 - 139 Q CB 26.366 - 139 Q CG 34.147 - 139 Q N 121.866 - 140 D HN 8.052 - 140 D HA 4.710 - 140 D CA 54.653 - 140 D CB 40.370 - 140 D N 122.504 - 141 F HN 8.401 - 141 F HA 4.732 - 141 F C 174.838 - 141 F CA 56.841 - 141 F CB 41.126 - 141 F N 121.329 - 142 V HN 8.476 - 142 V HA 4.894 - 142 V C 172.887 - 142 V CA 60.051 - 142 V CB 34.525 - 142 V N 120.841 - 143 Y HN 8.525 - 143 Y HA 6.106 - 143 Y C 177.521 - 143 Y CA 55.262 - 143 Y CB 43.099 - 143 Y N 120.043 - 144 H HN 8.522 - 144 H HA 4.617 - 144 H C 178.134 - 144 H CA 59.079 - 144 H CB 30.924 - 144 H N 120.006 - 145 L HN 9.046 - 145 L HA 3.798 - 145 L CA 59.559 - 145 L CB 40.988 - 145 L CG 27.415 - 145 L N 123.005 - 146 H HN 7.846 - 146 H HA 4.477 - 146 H C 176.089 - 146 H CA 57.354 - 146 H CB 29.226 - 146 H N 110.703 - 147 C HN 6.875 - 147 C HA 4.201 - 147 C C 174.034 - 147 C CA 60.440 - 147 C CB 30.801 - 147 C N 120.316 - 148 F HN 7.292 - 148 F HA 3.792 - 148 F C 171.459 - 148 F CA 57.088 - 148 F CB 36.140 - 148 F N 125.133 - 149 A HN 6.864 - 149 A HA 4.796 - 149 A C 174.625 - 149 A CA 49.523 - 149 A CB 21.861 - 149 A N 126.247 - 150 C HN 7.773 - 150 C HA 4.133 - 150 C C 178.143 - 150 C CA 58.283 - 150 C CB 31.486 - 150 C N 121.945 - 151 V HN 9.253 - 151 V HA 4.132 - 151 V C 176.002 - 151 V CA 63.975 - 151 V CB 31.476 - 151 V N 127.166 - 152 V HN 9.227 - 152 V HA 3.980 - 152 V C 176.605 - 152 V CA 65.361 - 152 V CB 32.087 - 152 V N 125.707 - 153 C HN 8.135 - 153 C HA 4.737 - 153 C C 176.650 - 153 C CA 59.098 - 153 C CB 29.649 - 153 C N 118.538 - 154 K HN 7.550 - 154 K HA 4.184 - 154 K C 175.331 - 154 K CA 57.070 - 154 K CB 28.485 - 154 K CG 24.743 - 154 K N 116.372 - 155 R HN 8.235 - 155 R HA 4.218 - 155 R C 176.041 - 155 R CA 57.027 - 155 R CB 31.636 - 155 R CG 27.559 - 155 R N 123.072 - 156 Q HN 8.561 - 156 Q HA 4.079 - 156 Q C 175.891 - 156 Q CA 56.415 - 156 Q CB 28.646 - 156 Q CG 34.444 - 156 Q N 125.756 - 157 L HN 8.382 - 157 L HA 4.325 - 157 L C 174.848 - 157 L CA 55.040 - 157 L CB 41.796 - 157 L CG 25.201 - 157 L N 129.202 - 158 A HN 8.983 - 158 A HA 4.624 - 158 A C 176.574 - 158 A CA 49.550 - 158 A CB 21.957 - 158 A N 126.373 - 159 T HN 8.177 - 159 T HA 3.408 - 159 T C 175.355 - 159 T CA 64.595 - 159 T CB 68.845 - 159 T N 116.028 - 160 G HN 9.158 - 160 G HA2 4.478 - 160 G HA3 3.523 - 160 G C 174.258 - 160 G CA 44.903 - 160 G N 116.705 - 161 D HN 8.376 - 161 D HA 4.720 - 161 D CA 55.154 - 161 D CB 41.448 - 161 D N 121.987 - 162 E HN 8.343 - 162 E HA 5.480 - 162 E C 177.003 - 162 E CA 54.882 - 162 E CB 32.119 - 162 E CG 37.397 - 162 E N 118.905 - 163 F HN 9.178 - 163 F HA 4.941 - 163 F C 169.388 - 163 F CA 55.677 - 163 F CB 42.067 - 163 F N 122.465 - 164 Y HN 9.292 - 164 Y HA 4.402 - 164 Y C 174.053 - 164 Y CA 56.334 - 164 Y CB 41.548 - 164 Y N 116.784 - 165 L HN 8.376 - 165 L HA 4.953 - 165 L C 176.718 - 165 L CA 53.231 - 165 L CB 44.694 - 165 L CG 27.119 - 165 L N 124.428 - 166 M HN 8.993 - 166 M HA 4.764 - 166 M C 177.920 - 166 M CA 53.870 - 166 M CB 33.440 - 166 M CG 32.925 - 166 M N 124.504 - 167 E HN 8.963 - 167 E HA 4.159 - 167 E C 176.308 - 167 E CA 58.742 - 167 E CB 29.123 - 167 E CG 36.214 - 167 E N 120.766 - 168 D HN 7.963 - 168 D HA 4.533 - 168 D C 176.952 - 168 D CA 53.371 - 168 D CB 39.763 - 168 D N 116.742 - 169 S HN 8.049 - 169 S HA 3.643 - 169 S C 174.137 - 169 S CA 60.776 - 169 S CB 62.042 - 169 S N 112.983 - 170 R HN 7.647 - 170 R HA 4.256 - 170 R C 174.156 - 170 R CA 57.186 - 170 R CB 30.725 - 170 R N 122.462 - 171 L HN 7.764 - 171 L HA 4.940 - 171 L C 176.016 - 171 L CA 53.358 - 171 L CB 43.826 - 171 L CG 24.462 - 171 L N 122.704 - 172 V HN 8.823 - 172 V HA 5.508 - 172 V C 175.826 - 172 V CA 59.366 - 172 V CB 35.641 - 172 V N 120.422 - 173 C HN 10.168 - 173 C HA 4.725 - 173 C C 175.508 - 173 C CA 58.585 - 173 C CB 29.616 - 173 C N 128.483 - 174 K HN 7.554 - 174 K HA 4.109 - 174 K C 177.527 - 174 K CA 60.224 - 174 K CB 33.115 - 174 K CG 24.452 - 174 K N 120.830 - 175 A HN 8.508 - 175 A HA 4.204 - 175 A C 179.651 - 175 A CA 54.828 - 175 A CB 18.420 - 175 A N 119.570 - 176 D HN 8.217 - 176 D HA 4.868 - 176 D C 176.540 - 176 D CA 55.910 - 176 D CB 41.796 - 176 D N 117.930 - 177 Y HN 8.058 - 177 Y HA 4.034 - 177 Y C 176.427 - 177 Y CA 61.288 - 177 Y CB 39.351 - 177 Y N 123.134 - 178 E HN 8.143 - 178 E HA 3.893 - 178 E C 177.883 - 178 E CA 57.941 - 178 E CB 29.237 - 178 E CG 36.582 - 178 E N 117.648 - 179 T HN 7.605 - 179 T HA 4.118 - 179 T C 174.818 - 179 T CA 63.215 - 179 T CB 69.016 - 179 T N 113.569 - 180 A HN 7.728 - 180 A HA 4.232 - 180 A C 177.505 - 180 A CA 52.596 - 180 A CB 18.954 - 180 A N 124.881 - 181 K HN 7.700 - 181 K HA 4.152 - 181 K C 175.602 - 181 K CA 56.038 - 181 K CB 32.281 - 181 K CG 23.968 - 181 K N 119.768 - 182 Q HN 7.678 - 182 Q HA 4.107 - 182 Q C 180.585 - 182 Q CA 57.227 - 182 Q CB 30.004 - 182 Q CG 34.004 - 182 Q N 126.472 - -S2 -3 0.503027346428 Q -4 0.562689785623 V -5 0.657499347791 P -6 0.780949058418 D -7 0.835488508326 V -8 0.856280165766 M -9 0.863937531481 V -10 0.835767974931 V -11 0.797780171221 G -12 0.774164021284 E -13 0.768614149729 P -14 0.785984588422 T -15 0.789094130381 L -16 0.777690945118 M -17 0.709965613571 G -18 0.55385017682 G -19 0.475620904255 E -20 0.50689946291 F -21 0.647100133774 G -22 0.802738415393 D -23 0.802387907212 E -24 0.809459340754 D -25 0.797721758181 E -26 0.80328932169 R -27 0.783311063167 L -28 0.799109497307 I -29 0.827016355398 T -30 0.847629109229 R -31 0.824354055588 L -32 0.774465331962 E -33 0.745728658615 N -34 0.721321558691 T -35 0.695481224678 Q -36 0.658387595598 F -37 0.600871972915 D -38 0.448609476924 A -39 0.345267061977 A -40 0.290560393251 N -41 0.354910472231 G -42 0.46889150363 I -43 0.604670804814 D -44 0.644273940707 D -45 0.523099982308 E -46 0.3971092421 G -56 0.576531447964 G -57 0.59554759428 T -58 0.612689487111 P -59 0.571682687675 E -60 0.60350394765 I -61 0.64679421789 P -62 0.752633959606 M -63 0.783928805015 C -64 0.786364555921 A -65 0.796703536021 G -66 0.825761748699 C -67 0.877381158754 D -68 0.903079329035 Q -69 0.896893785103 H -70 0.84910652738 I -71 0.813274984617 L -72 0.812338697443 D -73 0.84564225141 R -74 0.883871425561 F -75 0.896685251504 I -76 0.897777352602 L -77 0.885266401836 K -78 0.8699345522 A -79 0.867978854161 L -80 0.874636391306 D -81 0.890013427083 R -82 0.90253744526 H -83 0.912730264192 W -84 0.899697272792 H -85 0.861266872445 S -86 0.838921538401 K -87 0.85038787444 C -88 0.885981758357 L -89 0.906153002504 K -90 0.89401535474 C -91 0.868869493251 S -92 0.836045778359 D -93 0.815934673231 C -94 0.792672915054 H -95 0.782728197104 V -96 0.763496053219 P -97 0.779307273677 L -98 0.805756248428 A -99 0.858152571569 E -100 0.884916373914 R -101 0.897633464285 C -102 0.868594855439 F -103 0.824318774294 S -104 0.709750405073 R -105 0.663454502703 G -106 0.674033964147 E -107 0.776842732979 S -108 0.866468420985 V -109 0.89933135974 Y -110 0.905430026574 C -111 0.912073519068 K -112 0.919081215097 D -113 0.923557971184 D -114 0.920851416565 F -115 0.913990581075 F -116 0.893233105966 K -117 0.868904262511 R -118 0.854591700323 F -119 0.850233259763 G -120 0.861469517107 T -121 0.846151129693 K -122 0.834048745509 C -123 0.79939618762 A -124 0.796166300546 A -125 0.793369098495 C -126 0.787963395131 Q -127 0.751970931335 L -128 0.731853405935 G -129 0.742191118406 I -130 0.778960406825 P -131 0.791416148556 P -132 0.784470128255 T -133 0.790485111041 Q -134 0.821296531054 V -135 0.867110805102 V -136 0.883795488371 R -137 0.885021132188 R -138 0.86466422882 A -139 0.83817496548 Q -140 0.827891400702 D -141 0.848241650935 F -142 0.891055846417 V -143 0.921169925414 Y -144 0.918329970261 H -145 0.903827324621 L -146 0.889974871738 H -147 0.890240268131 C -148 0.898672963422 F -149 0.893509518911 A -150 0.865149991034 C -151 0.825137497149 V -152 0.808583826621 V -153 0.784482807052 C -154 0.743875761777 K -155 0.676935070029 R -156 0.683942324151 Q -157 0.735564652763 L -158 0.828913140266 A -159 0.852664980801 T -160 0.849776243666 G -161 0.859370067644 D -162 0.880380639195 E -163 0.898681834709 F -164 0.888727064941 Y -165 0.86960028126 L -166 0.845093843046 M -167 0.833081955436 E -168 0.82268005212 D -169 0.828194198805 S -170 0.843090720815 R -171 0.865391468368 L -172 0.881045560499 V -173 0.87096740998 C -174 0.863556969559 K -175 0.852044435281 A -176 0.855359854829 D -177 0.842065361535 Y -178 0.806858427908 E -179 0.732321930827 T -180 0.639677522006 A -181 0.567640994818 K -182 0.533979274365 Q - -pH -6.80 diff --git a/train_model/shifts/6685.tab b/train_model/shifts/6685.tab deleted file mode 100644 index f5ce1de..0000000 --- a/train_model/shifts/6685.tab +++ /dev/null @@ -1,1245 +0,0 @@ - -DATA SEQUENCE MALDLFADGE PWQEPLAAGA VILRRFAFNA AEQLIRDIND VASQSPFRQM -DATA SEQUENCE VTPGGYTMSV AMTNCGHLGW TSHRQGYLYS PIDPQTNKPW PAMPQSFHNL -DATA SEQUENCE CQRAATAAGY PDFQPDACLI NRYAPGAKLS LHQDKDEPDL RAPIVSVSLG -DATA SEQUENCE LPAIFQFGGL KRNDPLKRLL LEHGDVVVWG GESRLFYHGI QPLKAGFHPL -DATA SEQUENCE TTDCRYNLTF RQAGKKE -DATA SEQUENCE TTDCRYNLTF RQAGKKE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 4 D HN 8.340 - 4 D C 176.583 - 4 D CA 54.138 - 4 D CB 41.325 - 4 D N 121.717 - 5 L HN 8.029 - 5 L C 176.877 - 5 L CA 55.364 - 5 L CB 42.105 - 5 L N 122.514 - 6 F HN 8.177 - 6 F C 175.793 - 6 F CA 57.369 - 6 F CB 39.543 - 6 F N 119.857 - 7 A HN 8.120 - 7 A HA 4.222 - 7 A C 177.351 - 7 A CA 52.913 - 7 A CB 19.599 - 7 A N 125.172 - 8 D HN 8.099 - 8 D HA 4.442 - 8 D C 176.516 - 8 D CA 54.584 - 8 D CB 41.214 - 8 D N 118.529 - 9 G HN 7.978 - 9 G HA2 3.841 - 9 G HA3 3.646 - 9 G C 173.647 - 9 G CA 45.336 - 9 G N 108.165 - 10 E HN 7.899 - 10 E C 174.505 - 10 E CA 54.472 - 10 E CB 30.184 - 10 E N 121.186 - 11 P HA 4.694 - 11 P C 175.855 - 11 P CA 63.605 - 11 P CB 32.795 - 11 P CG 27.166 - 12 W HN 7.766 - 12 W HA 3.969 - 12 W C 173.377 - 12 W CA 56.913 - 12 W CB 31.042 - 12 W N 119.857 - 13 Q HN 8.542 - 13 Q HA 5.094 - 13 Q C 174.907 - 13 Q CA 54.796 - 13 Q CB 30.807 - 13 Q CG 33.592 - 13 Q N 119.060 - 14 E HN 9.003 - 14 E C 173.015 - 14 E CA 52.467 - 14 E CB 32.412 - 14 E N 124.109 - 15 P HA 4.268 - 15 P C 175.580 - 15 P CA 63.498 - 15 P CB 32.335 - 15 P CG 49.487 - 16 L HN 7.809 - 16 L HA 4.232 - 16 L C 174.083 - 16 L CA 54.648 - 16 L CB 44.286 - 16 L CG 25.965 - 16 L N 122.249 - 17 A HN 7.879 - 17 A HA 4.450 - 17 A C 175.833 - 17 A CA 51.010 - 17 A CB 20.983 - 17 A N 119.060 - 18 A HN 8.723 - 18 A HA 4.332 - 18 A C 177.921 - 18 A CA 54.604 - 18 A CB 18.085 - 18 A N 124.906 - 19 G HN 8.736 - 19 G HA2 4.764 - 19 G HA3 3.783 - 19 G C 174.912 - 19 G CA 45.793 - 19 G N 111.885 - 20 A HN 8.531 - 20 A HA 5.770 - 20 A C 176.454 - 20 A CA 50.547 - 20 A CB 23.070 - 20 A N 123.312 - 21 V HN 8.819 - 21 V HA 4.359 - 21 V C 171.481 - 21 V CA 59.706 - 21 V CB 36.402 - 21 V N 121.452 - 22 I HN 8.389 - 22 I HA 4.061 - 22 I C 174.520 - 22 I CA 60.053 - 22 I CB 38.953 - 22 I N 121.717 - 23 L HN 9.265 - 23 L HA 4.399 - 23 L C 176.846 - 23 L CA 52.170 - 23 L CB 39.765 - 23 L N 128.892 - 24 R HN 8.081 - 24 R HA 3.641 - 24 R C 177.030 - 24 R CA 55.184 - 24 R CB 28.287 - 24 R N 126.500 - 25 R HN 9.879 - 25 R HA 3.386 - 25 R C 176.408 - 25 R CA 56.923 - 25 R CB 28.403 - 25 R CG 27.407 - 25 R N 113.480 - 26 F HN 7.403 - 26 F HA 3.717 - 26 F C 176.201 - 26 F CA 62.372 - 26 F CB 41.620 - 26 F N 123.046 - 27 A HN 9.797 - 27 A HA 4.621 - 27 A C 176.017 - 27 A CA 50.431 - 27 A CB 19.476 - 27 A N 116.137 - 28 F HN 7.469 - 28 F C 177.467 - 28 F CA 63.416 - 28 F CB 41.156 - 28 F N 119.857 - 30 A HN 7.575 - 30 A HA 4.574 - 30 A C 177.697 - 30 A CA 51.938 - 30 A CB 19.128 - 30 A N 121.452 - 31 A HN 7.209 - 31 A HA 3.787 - 31 A C 177.997 - 31 A CA 56.807 - 31 A CB 20.751 - 31 A N 119.591 - 32 E HN 8.844 - 32 E HA 4.068 - 32 E C 179.033 - 32 E CA 61.329 - 32 E CB 29.330 - 32 E CG 36.349 - 32 E N 116.403 - 33 Q HN 8.042 - 33 Q HA 3.997 - 33 Q C 177.697 - 33 Q CA 58.662 - 33 Q CB 28.055 - 33 Q CG 32.691 - 33 Q N 119.591 - 34 L HN 8.324 - 34 L HA 4.412 - 34 L C 179.424 - 34 L CA 58.314 - 34 L CB 41.967 - 34 L N 117.200 - 35 I HN 8.462 - 35 I HA 3.689 - 35 I C 177.697 - 35 I CA 64.691 - 35 I CB 37.562 - 35 I N 117.731 - 36 R HN 7.749 - 36 R HA 4.200 - 36 R C 179.792 - 36 R CA 60.285 - 36 R CB 30.142 - 36 R CG 27.371 - 36 R N 121.452 - 37 D HN 8.371 - 37 D HA 4.773 - 37 D C 178.802 - 37 D CA 58.314 - 37 D CB 40.924 - 37 D N 120.389 - 38 I HN 9.065 - 38 I HA 3.633 - 38 I C 177.237 - 38 I CA 67.125 - 38 I CB 38.257 - 38 I N 123.577 - 39 N HN 8.033 - 39 N HA 4.598 - 39 N C 178.411 - 39 N CA 56.575 - 39 N CB 38.142 - 39 N N 116.668 - 40 D HN 7.994 - 40 D HA 4.339 - 40 D C 180.253 - 40 D CA 58.082 - 40 D CB 41.388 - 40 D N 121.452 - 41 V HN 8.565 - 41 V HA 3.595 - 41 V C 178.526 - 41 V CA 67.589 - 41 V CB 31.533 - 41 V N 123.843 - 42 A HN 8.777 - 42 A HA 4.584 - 42 A C 178.917 - 42 A CA 52.981 - 42 A CB 18.664 - 42 A N 121.186 - 43 S HN 7.801 - 43 S HA 4.360 - 43 S C 174.566 - 43 S CA 60.981 - 43 S CB 63.300 - 43 S N 112.948 - 44 Q HN 7.522 - 44 Q HA 4.486 - 44 Q C 175.879 - 44 Q CA 57.387 - 44 Q CB 31.649 - 44 Q CG 33.855 - 44 Q N 120.389 - 45 S HN 8.298 - 45 S C 172.287 - 45 S CA 57.735 - 45 S CB 65.734 - 45 S N 118.529 - 46 P HA 5.142 - 46 P C 177.872 - 46 P CA 62.087 - 46 P CB 33.041 - 46 P CG 26.496 - 47 F HN 8.642 - 47 F HA 4.623 - 47 F C 177.237 - 47 F CA 61.445 - 47 F CB 40.344 - 47 F N 118.263 - 48 R HN 9.812 - 48 R HA 5.240 - 48 R C 174.313 - 48 R CA 55.068 - 48 R CB 31.069 - 48 R N 122.514 - 49 Q HN 9.049 - 49 Q HA 5.183 - 49 Q C 176.017 - 49 Q CA 55.300 - 49 Q CB 30.606 - 49 Q CG 34.852 - 49 Q N 121.983 - 50 M HN 9.443 - 50 M HA 4.504 - 50 M C 174.014 - 50 M CA 55.764 - 50 M CB 33.968 - 50 M N 124.640 - 51 V HN 8.135 - 51 V HA 4.536 - 51 V C 176.109 - 51 V CA 60.981 - 51 V CB 33.040 - 51 V N 120.920 - 52 T HN 8.329 - 52 T C 174.014 - 52 T CA 59.822 - 52 T CB 69.096 - 52 T N 116.668 - 54 G HA2 3.930 - 54 G HA3 3.754 - 54 G C 174.799 - 55 G HN 8.196 - 55 G HA2 3.958 - 55 G HA3 3.551 - 55 G C 173.489 - 55 G CA 45.113 - 55 G N 107.900 - 56 Y HN 8.528 - 56 Y C 174.912 - 56 Y CA 55.029 - 56 Y CB 38.763 - 56 Y N 119.060 - 57 T HA 4.555 - 57 T C 175.115 - 57 T CA 62.606 - 57 T CB 69.402 - 58 M HN 8.876 - 58 M C 175.838 - 58 M CA 57.592 - 58 M CB 33.986 - 58 M N 126.766 - 60 V HN 8.128 - 60 V HA 4.671 - 60 V C 174.520 - 60 V CA 63.531 - 60 V CB 35.127 - 60 V N 124.640 - 61 A HN 8.781 - 61 A HA 5.366 - 61 A C 176.822 - 61 A CA 51.164 - 61 A CB 21.679 - 61 A N 129.955 - 62 M HN 9.888 - 62 M HA 7.158 - 62 M C 176.915 - 62 M CA 56.112 - 62 M CB 38.373 - 62 M CG 31.546 - 62 M N 119.857 - 63 T HN 9.339 - 63 T HA 4.065 - 63 T C 171.435 - 63 T CA 60.517 - 63 T CB 68.980 - 63 T N 114.277 - 64 N HN 8.333 - 64 N HA 5.783 - 64 N C 172.011 - 64 N CA 52.170 - 64 N CB 45.330 - 64 N N 116.934 - 65 C HN 8.652 - 65 C HA 4.985 - 65 C C 171.896 - 65 C CA 55.880 - 65 C CB 31.881 - 65 C N 107.900 - 66 G HN 8.579 - 66 G HA2 4.364 - 66 G HA3 3.506 - 66 G C 172.563 - 66 G CA 43.243 - 66 G N 102.931 - 67 H HN 7.578 - 67 H HA 4.359 - 67 H C 175.787 - 67 H CA 58.314 - 67 H CB 31.301 - 67 H N 117.200 - 68 L HN 7.703 - 68 L C 172.748 - 68 L CA 52.749 - 68 L CB 47.069 - 68 L N 115.074 - 69 G HN 7.474 - 69 G HA2 5.118 - 69 G HA3 3.262 - 69 G C 171.113 - 69 G CA 42.083 - 69 G N 102.319 - 70 W HN 6.899 - 70 W C 174.267 - 70 W CA 57.619 - 70 W CB 28.635 - 70 W N 125.703 - 71 T HN 6.865 - 71 T HA 3.868 - 71 T C 170.008 - 71 T CA 59.822 - 71 T CB 71.183 - 71 T N 116.934 - 72 S HN 7.036 - 72 S HA 4.318 - 72 S C 172.633 - 72 S CA 56.459 - 72 S CB 64.575 - 72 S N 114.277 - 73 H HN 7.747 - 73 H C 174.497 - 73 H CA 55.416 - 73 H CB 32.229 - 73 H N 123.312 - 78 L HN 8.024 - 78 L C 176.753 - 78 L CA 55.648 - 78 L CB 42.083 - 78 L N 122.514 - 79 Y HN 8.182 - 79 Y HA 4.444 - 79 Y C 175.763 - 79 Y CA 57.851 - 79 Y CB 39.417 - 79 Y N 120.389 - 80 S HN 8.687 - 80 S C 175.372 - 80 S CA 53.561 - 80 S CB 66.314 - 80 S N 115.340 - 81 P HA 5.268 - 81 P C 174.560 - 81 P CA 63.851 - 81 P CB 31.277 - 81 P CG 26.327 - 82 I HN 7.246 - 82 I HA 3.758 - 82 I C 174.221 - 82 I CA 57.503 - 82 I CB 40.460 - 82 I N 116.137 - 83 D HN 7.718 - 83 D C 175.556 - 83 D CA 50.894 - 83 D CB 40.460 - 83 D N 126.500 - 84 P HA 4.148 - 84 P C 177.805 - 84 P CA 63.586 - 84 P CB 31.277 - 84 P CG 25.535 - 85 Q HN 8.730 - 85 Q HA 4.136 - 85 Q C 177.260 - 85 Q CA 57.503 - 85 Q CB 29.214 - 85 Q N 116.137 - 86 T HN 6.773 - 86 T HA 4.290 - 86 T C 175.648 - 86 T CA 60.865 - 86 T CB 70.372 - 86 T N 106.040 - 87 N HN 8.750 - 87 N HA 3.913 - 87 N C 173.323 - 87 N CA 54.836 - 87 N CB 37.794 - 87 N N 117.466 - 88 K HN 7.661 - 88 K C 172.379 - 88 K CA 53.677 - 88 K CB 33.968 - 88 K N 118.263 - 89 P HA 4.658 - 89 P C 176.970 - 89 P CA 62.927 - 89 P CB 31.955 - 90 W HN 6.893 - 90 W C 173.178 - 90 W CA 55.780 - 90 W CB 26.648 - 90 W N 122.860 - 91 P HA 4.380 - 91 P C 174.358 - 91 P CA 62.436 - 91 P CB 31.963 - 92 A HN 8.070 - 92 A HA 3.984 - 92 A C 177.743 - 92 A CA 51.474 - 92 A CB 18.780 - 92 A N 121.983 - 93 M HN 8.567 - 93 M C 174.336 - 93 M CA 54.488 - 93 M CB 32.924 - 93 M N 120.920 - 94 P HA 4.310 - 94 P C 176.971 - 94 P CA 62.675 - 94 P CB 32.806 - 95 Q HN 9.010 - 95 Q HA 4.065 - 95 Q C 178.595 - 95 Q CA 59.474 - 95 Q CB 28.403 - 95 Q CG 33.023 - 95 Q N 125.703 - 96 S HN 9.067 - 96 S HA 3.907 - 96 S C 177.467 - 96 S CA 61.445 - 96 S N 115.340 - 97 F HN 7.086 - 97 F HA 4.276 - 97 F C 176.040 - 97 F CA 59.126 - 97 F CB 37.794 - 97 F N 124.640 - 98 H HN 7.784 - 98 H HA 3.781 - 98 H C 177.789 - 98 H CA 60.749 - 98 H CB 31.185 - 98 H N 118.794 - 99 N HN 8.723 - 99 N HA 4.360 - 99 N C 177.260 - 99 N CA 56.343 - 99 N CB 38.605 - 99 N N 116.137 - 100 L HN 7.488 - 100 L HA 4.069 - 100 L C 178.089 - 100 L CA 57.503 - 100 L CB 41.040 - 100 L N 119.326 - 101 C HN 8.069 - 101 C HA 3.186 - 101 C C 175.464 - 101 C CA 62.720 - 101 C CB 24.925 - 101 C N 117.466 - 102 Q HN 7.859 - 102 Q HA 4.081 - 102 Q C 179.424 - 102 Q CA 59.590 - 102 Q CB 28.635 - 102 Q N 117.200 - 103 R HN 7.953 - 103 R HA 4.039 - 103 R C 179.516 - 103 R CA 59.822 - 103 R CB 30.142 - 103 R N 119.857 - 104 A HN 8.596 - 104 A HA 3.122 - 104 A C 177.766 - 104 A CA 54.604 - 104 A CB 18.316 - 104 A N 123.046 - 105 A HN 8.709 - 105 A HA 3.554 - 105 A C 180.022 - 105 A CA 56.112 - 105 A CB 17.853 - 105 A N 119.060 - 106 T HN 7.989 - 106 T CA 68.513 - 106 T N 114.277 - 107 A HN 7.803 - 107 A HA 4.013 - 107 A C 178.365 - 107 A CA 55.184 - 107 A CB 17.849 - 107 A N 125.437 - 108 A HN 7.479 - 108 A HA 4.053 - 108 A C 175.257 - 108 A CA 51.822 - 108 A CB 20.635 - 108 A N 116.403 - 109 G HN 7.367 - 109 G HA2 4.039 - 109 G HA3 3.396 - 109 G C 175.530 - 109 G CA 44.982 - 109 G N 103.117 - 110 Y HN 6.986 - 110 Y C 175.096 - 110 Y CA 56.459 - 110 Y CB 39.301 - 110 Y N 119.060 - 111 P HA 4.425 - 111 P C 176.782 - 111 P CA 63.587 - 111 P CB 32.250 - 112 D HN 8.527 - 112 D HA 4.681 - 112 D C 175.717 - 112 D CA 53.793 - 112 D CB 40.808 - 112 D N 117.731 - 113 F HN 7.456 - 113 F HA 4.625 - 113 F C 174.658 - 113 F CA 56.807 - 113 F CB 39.185 - 113 F N 120.389 - 114 Q HN 8.462 - 114 Q C 171.712 - 114 Q CA 51.938 - 114 Q CB 30.038 - 114 Q N 129.689 - 115 P HA 3.549 - 115 P C 175.904 - 115 P CA 62.086 - 115 P CB 32.728 - 116 D HN 8.370 - 116 D HA 4.576 - 116 D C 174.801 - 116 D CA 52.631 - 116 D CB 41.560 - 116 D N 118.609 - 117 A HN 7.456 - 117 A HA 4.676 - 117 A C 175.458 - 117 A CA 52.532 - 117 A CB 22.086 - 117 A N 121.797 - 118 C HN 8.177 - 118 C C 172.213 - 118 C CA 57.045 - 118 C CB 28.576 - 118 C N 123.392 - 121 N HN 10.784 - 121 N HA 6.988 - 121 N CA 54.025 - 121 N CB 47.300 - 121 N N 125.703 - 122 R HN 10.922 - 122 R HA 5.841 - 122 R C 175.671 - 122 R CA 56.112 - 122 R CB 33.968 - 122 R N 124.109 - 123 Y HN 10.564 - 123 Y HA 5.372 - 123 Y C 174.014 - 123 Y CA 57.967 - 123 Y CB 41.620 - 123 Y N 128.892 - 124 A HN 8.271 - 124 A C 175.004 - 124 A CA 50.547 - 124 A CB 18.432 - 124 A N 128.095 - 125 P HA 4.294 - 125 P C 177.782 - 125 P CA 65.497 - 125 P CB 31.277 - 126 G HN 10.102 - 126 G HA2 4.720 - 126 G HA3 3.778 - 126 G C 174.313 - 126 G CA 45.445 - 126 G N 114.543 - 127 A HN 9.088 - 127 A HA 4.974 - 127 A C 175.856 - 127 A CA 53.445 - 127 A CB 20.983 - 127 A N 124.906 - 128 K HN 8.877 - 128 K HA 5.643 - 128 K C 173.715 - 128 K CA 55.300 - 128 K CB 37.214 - 128 K CG 22.935 - 128 K N 115.606 - 138 P HA 4.596 - 138 P C 177.408 - 138 P CA 64.740 - 138 P CB 32.334 - 138 P CG 26.648 - 139 D HN 8.692 - 139 D HA 5.202 - 139 D C 177.168 - 139 D CA 52.749 - 139 D CB 41.272 - 139 D N 117.997 - 140 L HN 9.101 - 140 L HA 5.159 - 140 L C 178.066 - 140 L CA 55.996 - 140 L CB 41.388 - 140 L CG 23.435 - 140 L N 125.437 - 141 R HN 8.754 - 141 R HA 4.599 - 141 R C 177.743 - 141 R CA 58.198 - 141 R CB 30.490 - 141 R N 118.794 - 142 A HN 7.424 - 142 A HA 4.827 - 142 A C 174.497 - 142 A CA 49.967 - 142 A CB 19.940 - 142 A N 124.640 - 147 V HN 10.100 - 147 V HA 4.331 - 147 V C 175.139 - 147 V CA 62.488 - 147 V CB 34.895 - 147 V N 132.612 - 148 S HN 8.985 - 148 S HA 5.248 - 148 S C 173.162 - 148 S CA 60.401 - 148 S CB 65.270 - 148 S N 124.640 - 149 L HN 9.359 - 149 L HA 5.045 - 149 L C 175.763 - 149 L CA 53.909 - 149 L CB 47.185 - 149 L N 123.577 - 150 G HN 11.925 - 150 G HA2 4.446 - 150 G HA3 2.423 - 150 G C 172.679 - 150 G CA 46.257 - 150 G N 115.871 - 151 L HN 7.041 - 151 L C 173.922 - 151 L CA 54.025 - 151 L CB 41.388 - 151 L N 123.046 - 152 P HA 4.949 - 152 P C 176.287 - 152 P CA 62.468 - 152 P CB 32.039 - 152 P CG 26.869 - 153 A HN 8.365 - 153 A HA 4.921 - 153 A C 174.843 - 153 A CA 50.315 - 153 A CB 23.765 - 153 A N 119.591 - 154 I HN 9.377 - 154 I HA 4.448 - 154 I C 173.553 - 154 I CA 59.590 - 154 I CB 36.402 - 154 I N 120.920 - 155 F HN 8.924 - 155 F C 173.277 - 155 F CA 53.329 - 155 F CB 41.736 - 155 F N 129.955 - 156 Q HN 7.035 - 156 Q CA 53.709 - 156 Q CB 30.024 - 156 Q N 123.392 - 158 G HN 7.597 - 158 G HA2 4.127 - 158 G HA3 2.773 - 158 G C 171.504 - 158 G CA 44.634 - 158 G N 119.060 - 159 G HN 8.074 - 159 G CA 43.475 - 159 G N 111.886 - 162 R C 175.543 - 162 R CA 58.544 - 162 R CB 29.351 - 163 N HN 7.616 - 163 N HA 4.427 - 163 N CA 52.242 - 163 N CB 37.574 - 163 N N 110.371 - 164 D HN 6.989 - 164 D CA 54.524 - 164 D CB 39.095 - 164 D N 122.063 - 165 P HA 3.974 - 165 P C 175.470 - 165 P CA 63.216 - 165 P CB 31.815 - 165 P CG 26.869 - 166 L HN 7.842 - 166 L HA 3.924 - 166 L C 177.283 - 166 L CA 53.445 - 166 L CB 42.878 - 166 L CG 25.375 - 166 L N 119.326 - 167 K HN 7.943 - 167 K HA 4.075 - 167 K C 174.866 - 167 K CA 55.184 - 167 K CB 33.968 - 167 K CG 29.033 - 167 K N 123.577 - 168 R HN 8.016 - 168 R HA 4.192 - 168 R C 174.520 - 168 R CA 55.184 - 168 R CB 31.185 - 168 R N 121.983 - 169 L HN 8.679 - 169 L HA 4.316 - 169 L C 173.991 - 169 L CA 52.749 - 169 L CB 43.359 - 169 L CG 26.705 - 169 L N 125.969 - 170 L HN 8.496 - 170 L HA 4.639 - 170 L C 176.755 - 170 L CA 54.141 - 170 L CB 42.315 - 170 L N 124.906 - 171 L HN 9.278 - 171 L HA 4.433 - 171 L C 176.132 - 171 L CA 53.793 - 171 L CB 42.431 - 171 L N 129.158 - 172 E HN 9.128 - 172 E HA 4.681 - 172 E C 174.728 - 172 E CA 54.141 - 172 E CB 33.504 - 172 E CG 37.845 - 172 E N 124.640 - 173 H HN 9.151 - 173 H HA 3.969 - 173 H C 175.763 - 173 H CA 59.706 - 173 H CB 31.185 - 173 H N 118.794 - 174 G HN 8.827 - 174 G HA2 4.039 - 174 G HA3 2.753 - 174 G C 172.932 - 174 G CA 44.170 - 174 G N 113.480 - 175 D HN 8.822 - 175 D HA 4.689 - 175 D C 175.062 - 175 D CA 56.112 - 175 D CB 41.736 - 175 D N 123.577 - 176 V HN 7.782 - 176 V C 172.840 - 176 V CA 59.937 - 176 V CB 34.547 - 176 V N 119.591 - 177 V HN 8.577 - 177 V HA 3.920 - 177 V C 172.909 - 177 V CA 59.706 - 177 V CB 32.924 - 177 V N 126.766 - 178 V HN 8.029 - 178 V C 174.451 - 178 V CA 59.706 - 178 V CB 34.663 - 178 V N 126.500 - 179 W HN 7.763 - 179 W HA 5.145 - 179 W C 172.748 - 179 W CA 57.039 - 179 W CB 32.345 - 179 W N 122.514 - 180 G HN 7.334 - 180 G HA2 4.246 - 180 G HA3 3.913 - 180 G C 172.771 - 180 G CA 45.445 - 180 G N 104.711 - 181 G HN 9.677 - 181 G HA2 4.442 - 181 G HA3 4.141 - 181 G C 178.478 - 181 G CA 47.185 - 181 G N 108.697 - 182 E HN 9.733 - 182 E HA 4.453 - 182 E C 178.084 - 182 E CA 59.970 - 182 E CB 30.101 - 182 E CG 36.464 - 182 E N 129.423 - 183 S HN 8.147 - 183 S HA 3.699 - 183 S C 176.600 - 183 S CA 58.089 - 183 S CB 64.674 - 183 S N 110.557 - 184 R HN 8.080 - 184 R HA 5.588 - 184 R C 180.912 - 184 R CA 59.853 - 184 R CB 32.218 - 184 R CG 26.345 - 184 R N 122.514 - 185 L HN 10.880 - 185 L C 178.153 - 185 L CA 56.442 - 185 L CB 43.625 - 185 L N 120.654 - 186 F HN 9.428 - 186 F C 181.329 - 186 F CA 57.736 - 186 F CB 35.863 - 186 F N 120.920 - 188 H HN 8.122 - 188 H HA 4.211 - 188 H C 175.302 - 188 H CA 56.090 - 188 H CB 28.808 - 188 H N 114.011 - 189 G HN 6.969 - 189 G HA2 3.855 - 189 G HA3 3.030 - 189 G C 169.992 - 189 G CA 44.565 - 189 G N 107.900 - 190 I HN 7.392 - 190 I C 174.977 - 190 I CA 55.502 - 190 I CB 39.273 - 190 I N 117.731 - 192 P HA 4.763 - 192 P C 178.449 - 192 P CA 63.701 - 192 P CB 31.064 - 193 L HN 8.953 - 193 L HA 4.447 - 193 L C 179.034 - 193 L CA 56.913 - 193 L CB 43.977 - 193 L CG 27.725 - 193 L N 127.563 - 194 K HN 9.168 - 194 K HA 4.453 - 194 K C 176.252 - 194 K CA 56.678 - 194 K CB 33.159 - 194 K CG 24.807 - 194 K N 129.955 - 195 A HN 8.422 - 195 A HA 4.310 - 195 A C 177.574 - 195 A CA 52.915 - 195 A CB 19.282 - 195 A N 123.046 - 196 G HN 7.612 - 196 G HA2 4.182 - 196 G HA3 4.182 - 196 G C 170.642 - 196 G CA 45.506 - 196 G N 107.103 - 197 F HN 8.546 - 197 F HA 5.324 - 197 F C 174.258 - 197 F CA 57.266 - 197 F CB 42.684 - 197 F N 120.123 - 198 H HN 8.384 - 198 H C 173.980 - 198 H CA 55.149 - 198 H CB 34.452 - 198 H N 129.687 - 199 P HA 4.268 - 199 P C 177.973 - 199 P CA 64.958 - 199 P CB 32.372 - 199 P CG 26.811 - 200 L HN 9.800 - 200 L HA 4.808 - 200 L C 178.501 - 200 L CA 55.854 - 200 L CB 43.625 - 200 L CG 25.482 - 200 L N 116.934 - 201 T HN 7.449 - 201 T C 176.136 - 201 T CA 62.322 - 201 T CB 68.790 - 201 T N 106.305 - 203 D HN 9.173 - 203 D HA 5.155 - 203 D C 175.070 - 203 D CA 53.150 - 203 D CB 40.449 - 203 D N 123.943 - 204 C HN 7.308 - 204 C HA 5.744 - 204 C C 174.768 - 204 C CA 56.795 - 204 C CB 32.100 - 204 C N 108.697 - 205 R HN 9.088 - 205 R HA 5.733 - 205 R C 176.275 - 205 R CA 54.561 - 205 R CB 35.158 - 205 R N 123.046 - 206 Y HN 9.970 - 206 Y HA 6.820 - 206 Y C 175.139 - 206 Y CA 57.383 - 206 Y CB 43.389 - 206 Y N 123.843 - 207 N HN 10.985 - 207 N HA 7.110 - 207 N C 173.957 - 207 N CA 51.503 - 207 N CB 48.093 - 207 N N 121.717 - 208 L HN 8.717 - 208 L N 122.329 - 210 F HA 4.638 - 210 F CA 56.510 - 210 F CB 42.016 - 211 R HN 8.149 - 211 R HA 5.643 - 211 R C 174.699 - 211 R CA 53.738 - 211 R CB 34.922 - 211 R N 115.340 - 212 Q HN 9.788 - 212 Q HA 4.481 - 212 Q C 174.722 - 212 Q CA 55.619 - 212 Q CB 29.160 - 212 Q CG 33.761 - 212 Q N 121.452 - 213 A HN 11.857 - 213 A HA 3.765 - 213 A C 176.206 - 213 A CA 52.679 - 213 A CB 18.459 - 213 A N 103.117 - 214 G HN 9.007 - 214 G HA2 4.006 - 214 G HA3 3.351 - 214 G C 174.212 - 214 G CA 43.742 - 214 G N 109.697 - 215 K HN 8.260 - 215 K C 176.391 - 215 K CA 55.737 - 215 K CB 33.747 - 215 K N 120.654 - 216 K HN 8.582 - 216 K CA 56.442 - 216 K CB 33.041 - 216 K N 124.109 - 217 E HN 8.521 - 217 E CA 56.719 - 217 E CB 30.425 - 217 E N 123.126 - -S2 -4 0.45366874937 D -5 0.373778237957 L -6 0.41822320096 F -7 0.436183292448 A -8 0.602409012174 D -9 0.624022043098 G -10 0.680828264421 E -11 0.736238688771 P -12 0.832089019916 W -13 0.847214371632 Q -14 0.829978664535 E -15 0.803289318053 P -16 0.790265836629 L -17 0.797312320488 A -18 0.817842981635 A -19 0.8564589237 G -20 0.886193059198 A -21 0.89258788978 V -22 0.864807704246 I -23 0.854299437835 L -24 0.86264630452 R -25 0.891871150801 R -26 0.907574230359 F -27 0.907785596681 A -28 0.891592911585 F -30 0.866235274037 A -31 0.877797906524 A -32 0.88916198995 E -33 0.883791219106 Q -34 0.879773630691 L -35 0.885222273122 I -36 0.901546851438 R -37 0.910687765172 D -38 0.918420130304 I -39 0.923085711586 N -40 0.923058465037 D -41 0.897528263481 V -42 0.831500175782 A -43 0.773946555106 S -44 0.757414975616 Q -45 0.784257085309 S -46 0.833246025417 P -47 0.859047030451 F -48 0.868312728312 R -49 0.831358977217 Q -50 0.767571589368 M -51 0.689987206926 V -52 0.59756981171 T -54 0.521908335466 G -55 0.583250641354 G -56 0.718910097451 Y -57 0.767198619487 T -58 0.809882063965 M -60 0.870784454799 V -61 0.898415579698 A -62 0.921177683264 M -63 0.921753264044 T -64 0.920072858691 N -65 0.910622254886 C -66 0.909229807857 G -67 0.915400453953 H -68 0.926748785122 L -69 0.930475756508 G -70 0.91509716464 W -71 0.884199284499 T -72 0.802877393307 S -73 0.70549286366 H -78 0.465477761642 L -79 0.588219123504 Y -80 0.831616618178 S -81 0.878517260715 P -82 0.878254445475 I -83 0.836892920662 D -84 0.802389218894 P -85 0.801613455344 Q -86 0.828055465218 T -87 0.854761560564 N -88 0.836355057713 K -89 0.798947622876 P -90 0.763788413735 W -91 0.731700378649 P -92 0.67866423031 A -93 0.687325400836 M -94 0.734334813559 P -95 0.837332647691 Q -96 0.885419712384 S -97 0.899162797772 F -98 0.909098271565 H -99 0.905446726805 N -100 0.906585133052 L -101 0.910708047383 C -102 0.913508133034 Q -103 0.913975756738 R -104 0.912964824924 A -105 0.912894528092 A -106 0.906748847677 T -107 0.879972049952 A -108 0.850407730392 A -109 0.789729833823 G -110 0.717449037037 Y -111 0.652051209353 P -112 0.670473713902 D -113 0.734679252531 F -114 0.820245619064 Q -115 0.829081188428 P -116 0.815823168889 D -117 0.835678560431 A -118 0.873659303062 C -121 0.944815570787 N -122 0.923021093907 R -123 0.878295703117 Y -124 0.825053540689 A -125 0.807903031486 P -126 0.829235357607 G -127 0.879913259222 A -128 0.91810611098 K -138 0.721254521436 P -139 0.781713219364 D -140 0.819681728751 L -141 0.826516101645 R -142 0.806004556685 A -147 0.87649970781 V -148 0.894865913795 S -149 0.906944013493 L -150 0.90845580718 G -151 0.896466804023 L -152 0.889147615092 P -153 0.895416270432 A -154 0.904024842553 I -155 0.912023736579 F -156 0.910201109709 Q -158 0.907440401333 G -159 0.899923437022 G -162 0.870557296713 R -163 0.865556268306 N -164 0.859747576526 D -165 0.835639772752 P -166 0.807816946001 L -167 0.796706153069 K -168 0.795389773831 R -169 0.812335702533 L -170 0.818645391318 L -171 0.844610745985 L -172 0.864203973887 E -173 0.882638317359 H -174 0.879125757608 G -175 0.871961637751 D -176 0.86916109529 V -177 0.873143257017 V -178 0.871550079588 V -179 0.876954426653 W -180 0.882070114872 G -181 0.89775651678 G -182 0.908577663468 E -183 0.919421139133 S -184 0.930212791153 R -185 0.928916124622 L -186 0.914044633921 F -188 0.87948136094 H -189 0.884827593145 G -190 0.89049870744 I -192 0.832050959614 P -193 0.771827627966 L -194 0.737209592587 K -195 0.73409004627 A -196 0.782584829232 G -197 0.827486446625 F -198 0.859032114484 H -199 0.844935912943 P -200 0.826278745784 L -201 0.792601558431 T -203 0.831430306268 D -204 0.894232438526 C -205 0.926938729195 R -206 0.944989822617 Y -207 0.946900399818 N -208 0.930517342689 L -210 0.89710133736 F -211 0.902093952106 R -212 0.886252490001 Q -213 0.880445643806 A -214 0.792417148315 G -215 0.708362134879 K -216 0.542404785333 K -217 0.488126175473 E - -pH -7.60 diff --git a/train_model/shifts/6695.tab b/train_model/shifts/6695.tab deleted file mode 100644 index a3d272c..0000000 --- a/train_model/shifts/6695.tab +++ /dev/null @@ -1,1752 +0,0 @@ -REMARK 11 P CA 63.865 50.870 23.307 -REMARK 11 P CB 32.555 50.870 23.307 -REMARK 12 A HN 8.500 48.927 23.307 -REMARK 12 A CA 53.515 48.927 23.307 -REMARK 12 A CB 19.655 48.927 23.307 -REMARK 12 A N 123.910 48.927 23.307 -REMARK 13 T HN 8.040 48.223 23.307 -REMARK 13 T CA 62.505 48.223 23.307 -REMARK 13 T CB 70.335 48.223 23.307 -REMARK 13 T N 112.300 48.223 23.307 -REMARK 14 A HN 8.250 49.417 23.307 -REMARK 14 A CA 53.275 49.417 23.307 -REMARK 14 A CB 19.745 49.417 23.307 -REMARK 14 A N 126.130 49.417 23.307 -REMARK 15 K HN 8.220 49.787 23.307 -REMARK 15 K CA 56.875 49.787 23.307 -REMARK 15 K CB 33.695 49.787 23.307 -REMARK 15 K N 120.400 49.787 23.307 -REMARK 16 A HN 8.230 48.137 23.307 -REMARK 16 A CA 53.085 48.137 23.307 -REMARK 16 A CB 19.875 48.137 23.307 -REMARK 16 A N 124.970 48.137 23.307 -REMARK 17 K HN 8.290 47.583 23.307 -REMARK 17 K C 176.560 47.583 23.307 -REMARK 17 K CA 56.615 47.583 23.307 -REMARK 17 K CB 33.265 47.583 23.307 -REMARK 17 K N 121.060 47.583 23.307 -REMARK 18 K HN 8.250 48.867 23.307 -REMARK 18 K C 176.100 48.867 23.307 -REMARK 18 K CA 56.255 48.867 23.307 -REMARK 18 K CB 30.395 48.867 23.307 -REMARK 18 K N 122.220 48.867 23.307 -REMARK 19 E HN 8.360 44.360 23.307 -REMARK 19 E C 176.060 44.360 23.307 -REMARK 19 E CA 56.265 44.360 23.307 -REMARK 19 E CB 31.155 44.360 23.307 -REMARK 19 E N 123.600 44.360 23.307 -REMARK 51 D HN 8.700 39.500 23.307 -REMARK 51 D C 174.360 39.500 23.307 -REMARK 51 D CA 57.715 39.500 23.307 -REMARK 51 D CB 40.235 39.500 23.307 -REMARK 51 D N 122.220 39.500 23.307 -REMARK 52 D HN 8.420 44.597 23.307 -REMARK 52 D C 175.770 44.597 23.307 -REMARK 52 D CA 53.335 44.597 23.307 -REMARK 52 D CB 40.015 44.597 23.307 -REMARK 52 D N 115.960 44.597 23.307 -REMARK 53 A HN 7.220 44.243 23.307 -REMARK 53 A C 176.860 44.243 23.307 -REMARK 53 A CA 51.125 44.243 23.307 -REMARK 53 A CB 17.905 44.243 23.307 -REMARK 53 A N 124.040 44.243 23.307 -REMARK 54 P C 176.180 42.693 23.307 -REMARK 54 P CA 64.175 42.693 23.307 -REMARK 54 P CB 31.015 42.693 23.307 -REMARK 55 G HN 7.470 40.407 23.307 -REMARK 55 G C 172.720 40.407 23.307 -REMARK 55 G CA 44.765 40.407 23.307 -REMARK 55 G N 106.490 40.407 23.307 -REMARK 85 K HN 8.240 42.910 23.307 -REMARK 85 K C 176.940 42.910 23.307 -REMARK 85 K CA 58.615 42.910 23.307 -REMARK 85 K CB 31.645 42.910 23.307 -REMARK 85 K N 117.130 42.910 23.307 -REMARK 86 N HN 8.190 40.540 23.307 -REMARK 86 N C 175.490 40.540 23.307 -REMARK 86 N CA 52.855 40.540 23.307 -REMARK 86 N CB 39.565 40.540 23.307 -REMARK 86 N N 116.890 40.540 23.307 -REMARK 287 S HN 6.860 40.007 23.307 -REMARK 287 S C 176.360 40.007 23.307 -REMARK 287 S CA 61.015 40.007 23.307 -REMARK 287 S CB 63.195 40.007 23.307 -REMARK 287 S N 113.480 40.007 23.307 -REMARK 288 L HN 6.880 38.770 23.307 -REMARK 288 L C 177.920 38.770 23.307 -REMARK 288 L CA 56.915 38.770 23.307 -REMARK 288 L CB 40.435 38.770 23.307 -REMARK 288 L N 123.800 38.770 23.307 -REMARK 289 A HN 7.630 40.277 23.307 -REMARK 289 A C 180.180 40.277 23.307 -REMARK 289 A CA 54.695 40.277 23.307 -REMARK 289 A CB 18.185 40.277 23.307 -REMARK 289 A N 121.530 40.277 23.307 -REMARK 290 E HN 7.920 44.007 23.307 -REMARK 290 E C 180.260 44.007 23.307 -REMARK 290 E CA 59.345 44.007 23.307 -REMARK 290 E CB 29.245 44.007 23.307 -REMARK 290 E N 117.550 44.007 23.307 -REMARK 291 K HN 7.060 44.540 23.307 -REMARK 291 K C 177.400 44.540 23.307 -REMARK 291 K CA 58.855 44.540 23.307 -REMARK 291 K CB 31.445 44.540 23.307 -REMARK 291 K N 119.940 44.540 23.307 -REMARK 292 D HN 7.150 41.790 23.307 -REMARK 292 D C 176.370 41.790 23.307 -REMARK 292 D CA 53.925 41.790 23.307 -REMARK 292 D CB 42.825 41.790 23.307 -REMARK 292 D N 118.410 41.790 23.307 -REMARK 293 G HN 7.880 39.740 23.307 -REMARK 293 G C 174.320 39.740 23.307 -REMARK 293 G CA 46.225 39.740 23.307 -REMARK 293 G N 108.770 39.740 23.307 - -DATA SEQUENCE IRAQASAVEA PATAKAKKES KKQEEGVVTN LYKPKEPYVG RCLLNTKITG -DATA SEQUENCE DDAPGETWHM VFSTEGKIPY REGQSIGVIA DGVDKNGKPH KVRLYSIASS -DATA SEQUENCE AIGDFGDSKT VSLCVKRLIY TNDAGEIVKG VCSNFLCDLQ PGDNVQITGP -DATA SEQUENCE VGKEMLMPKD PNATIIMLAT GTGIAPFRSF LWKMFFEKHD DYKFNGLGWL -DATA SEQUENCE FLGVPTSSSL LYKEEFGKMK ERAPENFRVD YAVSREQTNA AGERMYIQTR -DATA SEQUENCE MAEYKEELWE LLKKDNTYVY MCGLKGMEKG IDDIMVSLAE KDGIDWFDYK -DATA SEQUENCE KQLKRGDQWN VEVY -DATA SEQUENCE KQLKRGDQWN VEVY - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 I CA 56.725 - 1 I CB 34.375 - 2 R HN 8.550 - 2 R CA 56.645 - 2 R CB 31.805 - 2 R N 123.390 - 3 A HN 8.520 - 3 A CA 53.115 - 3 A CB 20.045 - 3 A N 126.550 - 4 Q HN 8.400 - 4 Q CA 56.425 - 4 Q CB 30.435 - 4 Q N 119.800 - 5 A HN 8.420 - 5 A CA 53.195 - 5 A CB 20.075 - 5 A N 125.730 - 6 S HN 8.310 - 6 S CA 58.675 - 6 S CB 64.515 - 6 S N 114.940 - 7 A HN 8.360 - 7 A CA 53.165 - 7 A CB 20.125 - 7 A N 126.050 - 8 V HN 8.070 - 8 V CA 63.005 - 8 V CB 33.865 - 8 V N 118.640 - 9 E HN 8.410 - 9 E CA 56.625 - 9 E CB 31.355 - 9 E N 124.730 - 10 A HN 8.380 - 10 A CA 51.095 - 10 A CB 19.045 - 10 A N 126.870 - 20 S HN 8.500 - 20 S C 176.070 - 20 S CA 57.785 - 20 S CB 64.395 - 20 S N 118.100 - 21 K HN 9.110 - 21 K C 177.870 - 21 K CA 56.915 - 21 K CB 34.295 - 21 K N 124.170 - 22 K HN 8.590 - 22 K C 176.590 - 22 K CA 55.385 - 22 K CB 35.235 - 22 K N 121.790 - 23 Q HN 8.280 - 23 Q C 174.590 - 23 Q CA 55.705 - 23 Q CB 26.745 - 23 Q N 120.790 - 24 E HN 7.980 - 24 E C 177.380 - 24 E CA 56.315 - 24 E CB 31.935 - 24 E N 121.950 - 25 E HN 8.630 - 25 E C 178.040 - 25 E CA 58.775 - 25 E CB 28.675 - 25 E N 124.100 - 26 G C 174.070 - 26 G CA 44.955 - 27 V HN 7.300 - 27 V C 174.930 - 27 V CA 62.895 - 27 V CB 32.225 - 27 V N 120.910 - 28 V HN 9.390 - 28 V C 175.070 - 28 V CA 60.725 - 28 V CB 34.855 - 28 V N 128.960 - 29 T HN 7.970 - 29 T C 174.340 - 29 T CA 58.525 - 29 T CB 72.555 - 29 T N 111.070 - 30 N HN 9.380 - 30 N C 173.400 - 30 N CA 54.455 - 30 N CB 37.215 - 30 N N 114.210 - 31 L HN 6.800 - 31 L C 177.220 - 31 L CA 57.485 - 31 L CB 43.385 - 31 L N 119.640 - 32 Y HN 8.300 - 32 Y C 176.110 - 32 Y CA 57.835 - 32 Y CB 40.965 - 32 Y N 115.520 - 33 K HN 8.980 - 33 K C 174.830 - 33 K CA 54.735 - 33 K CB 33.595 - 33 K N 127.250 - 34 P C 176.240 - 34 P CA 66.025 - 34 P CB 31.765 - 35 K HN 7.350 - 35 K C 176.930 - 35 K CA 57.835 - 35 K CB 32.545 - 35 K N 112.150 - 36 E HN 7.460 - 36 E C 171.860 - 36 E CA 54.165 - 36 E CB 31.115 - 36 E N 117.680 - 37 P C 176.230 - 37 P CA 63.165 - 37 P CB 32.705 - 38 Y HN 8.740 - 38 Y C 174.320 - 38 Y CA 58.575 - 38 Y CB 37.335 - 38 Y N 122.470 - 39 V HN 6.770 - 39 V C 175.450 - 39 V CA 61.725 - 39 V CB 30.765 - 39 V N 127.630 - 40 G HN 8.540 - 40 G C 172.460 - 40 G CA 43.285 - 40 G N 115.320 - 41 R HN 7.230 - 41 R C 176.140 - 41 R CA 53.965 - 41 R CB 33.705 - 41 R N 116.120 - 42 C HN 9.240 - 42 C C 174.590 - 42 C CA 60.055 - 42 C CB 27.285 - 42 C N 123.610 - 43 L HN 9.900 - 43 L C 176.220 - 43 L CA 55.995 - 43 L CB 43.555 - 43 L N 132.460 - 44 L HN 7.570 - 44 L C 174.530 - 44 L CA 54.895 - 44 L CB 47.025 - 44 L N 119.230 - 45 N HN 8.530 - 45 N C 174.930 - 45 N CA 54.555 - 45 N CB 39.745 - 45 N N 122.410 - 46 T HN 9.410 - 46 T C 171.150 - 46 T CA 60.855 - 46 T CB 72.135 - 46 T N 123.230 - 47 K HN 8.000 - 47 K C 177.740 - 47 K CA 57.275 - 47 K CB 30.805 - 47 K N 132.300 - 48 I HN 8.670 - 48 I C 175.930 - 48 I CA 62.185 - 48 I CB 38.815 - 48 I N 121.350 - 49 T HN 7.130 - 49 T C 175.860 - 49 T CA 59.575 - 49 T CB 70.555 - 49 T N 110.360 - 50 G HN 8.460 - 50 G C 176.070 - 50 G CA 43.685 - 50 G N 106.760 - 56 E HN 9.070 - 56 E C 175.940 - 56 E CA 56.095 - 56 E CB 32.775 - 56 E N 124.380 - 57 T HN 8.110 - 57 T C 171.770 - 57 T CA 62.255 - 57 T CB 70.455 - 57 T N 120.720 - 58 W C 173.730 - 58 W CA 56.585 - 58 W CB 31.475 - 59 H HN 9.420 - 59 H C 173.830 - 59 H CA 55.835 - 59 H CB 34.685 - 59 H N 122.680 - 60 M HN 8.480 - 60 M C 173.220 - 60 M CA 52.495 - 60 M CB 35.295 - 60 M N 124.970 - 61 V HN 8.180 - 61 V C 175.620 - 61 V CA 60.265 - 61 V CB 35.305 - 61 V N 118.680 - 62 F HN 9.510 - 62 F C 176.150 - 62 F CA 52.165 - 62 F CB 40.575 - 62 F N 126.390 - 63 S HN 9.370 - 63 S C 174.810 - 63 S CA 57.995 - 63 S CB 64.855 - 63 S N 117.020 - 64 T HN 8.190 - 64 T C 175.730 - 64 T CA 60.335 - 64 T CB 71.295 - 64 T N 108.970 - 65 E HN 8.090 - 65 E C 175.940 - 65 E CA 58.325 - 65 E CB 29.425 - 65 E N 113.250 - 66 G HN 8.220 - 66 G C 176.170 - 66 G CA 45.495 - 66 G N 107.540 - 67 K HN 8.220 - 67 K C 175.520 - 67 K CA 57.115 - 67 K CB 31.985 - 67 K N 118.110 - 68 I HN 6.290 - 68 I C 173.260 - 68 I CA 57.585 - 68 I CB 38.935 - 68 I N 113.520 - 69 P C 174.990 - 69 P CA 61.835 - 69 P CB 28.155 - 70 Y HN 7.670 - 70 Y C 173.280 - 70 Y CA 56.455 - 70 Y CB 40.505 - 70 Y N 120.130 - 71 R HN 8.940 - 71 R C 173.980 - 71 R CA 53.105 - 71 R CB 33.865 - 71 R N 119.850 - 72 E HN 9.030 - 72 E C 176.760 - 72 E CA 60.425 - 72 E CB 29.435 - 72 E N 121.040 - 73 G HN 8.460 - 73 G C 176.880 - 73 G CA 45.325 - 73 G N 111.230 - 74 Q HN 7.830 - 74 Q C 175.000 - 74 Q CA 57.605 - 74 Q CB 32.755 - 74 Q N 117.160 - 75 S HN 9.050 - 75 S C 173.790 - 75 S CA 58.475 - 75 S CB 66.575 - 75 S N 115.200 - 76 I HN 8.580 - 76 I C 173.950 - 76 I CA 59.925 - 76 I CB 42.865 - 76 I N 114.980 - 77 G HN 8.420 - 77 G C 173.300 - 77 G CA 43.235 - 77 G N 109.120 - 78 V HN 8.710 - 78 V C 176.380 - 78 V CA 60.715 - 78 V CB 36.435 - 78 V N 119.940 - 79 I HN 7.830 - 79 I C 174.310 - 79 I CA 59.755 - 79 I CB 39.205 - 79 I N 129.590 - 80 A HN 8.680 - 80 A C 175.320 - 80 A CA 51.795 - 80 A CB 18.215 - 80 A N 130.920 - 81 D HN 4.340 - 81 D C 176.210 - 81 D CA 54.905 - 81 D CB 41.575 - 81 D N 118.320 - 82 G HN 8.290 - 82 G C 173.830 - 82 G CA 43.265 - 82 G N 106.010 - 83 V HN 7.860 - 83 V C 175.020 - 83 V CA 58.625 - 83 V CB 36.355 - 83 V N 112.650 - 84 D HN 8.610 - 84 D C 178.530 - 84 D CA 52.015 - 84 D CB 41.215 - 84 D N 121.480 - 87 G HN 8.150 - 87 G C 173.840 - 87 G CA 44.935 - 87 G N 109.050 - 88 K HN 8.050 - 88 K C 173.150 - 88 K CA 52.985 - 88 K CB 32.015 - 88 K N 122.310 - 89 P C 176.860 - 89 P CA 62.525 - 89 P CB 31.985 - 90 H HN 8.250 - 90 H C 175.710 - 90 H CA 57.455 - 90 H CB 31.235 - 90 H N 122.770 - 91 K HN 8.160 - 91 K C 178.030 - 91 K CA 55.805 - 91 K CB 33.255 - 91 K N 119.860 - 92 V HN 8.410 - 92 V C 176.120 - 92 V CA 63.985 - 92 V CB 33.495 - 92 V N 125.390 - 93 R HN 7.800 - 93 R C 174.650 - 93 R CA 56.135 - 93 R CB 35.635 - 93 R N 127.560 - 94 L HN 7.370 - 94 L C 174.860 - 94 L CA 53.025 - 94 L CB 44.335 - 94 L N 118.490 - 95 Y HN 8.550 - 95 Y C 174.120 - 95 Y CA 57.095 - 95 Y CB 43.335 - 95 Y N 115.780 - 96 S HN 8.330 - 96 S C 172.690 - 96 S CA 59.775 - 96 S CB 64.625 - 96 S N 121.300 - 97 I HN 8.230 - 97 I C 175.670 - 97 I CA 64.225 - 97 I CB 38.595 - 97 I N 124.990 - 98 A HN 8.200 - 98 A C 175.460 - 98 A CA 50.525 - 98 A CB 19.385 - 98 A N 127.150 - 99 S HN 7.410 - 99 S C 175.970 - 99 S CA 54.015 - 99 S CB 66.295 - 99 S N 110.550 - 100 S HN 8.620 - 100 S C 175.730 - 100 S CA 58.065 - 100 S CB 63.985 - 100 S N 117.380 - 101 A HN 9.250 - 101 A C 179.850 - 101 A CA 55.485 - 101 A CB 18.805 - 101 A N 124.760 - 102 I HN 7.730 - 102 I C 178.830 - 102 I CA 63.075 - 102 I CB 37.945 - 102 I N 113.760 - 103 G HN 7.890 - 103 G C 175.470 - 103 G CA 44.425 - 103 G N 113.080 - 104 D HN 9.670 - 104 D C 177.490 - 104 D CA 56.465 - 104 D CB 40.115 - 104 D N 119.940 - 105 F HN 7.450 - 105 F C 177.180 - 105 F CA 56.025 - 105 F CB 38.455 - 105 F N 114.610 - 106 G HN 7.840 - 106 G C 174.230 - 106 G CA 46.155 - 106 G N 107.780 - 107 D HN 7.210 - 107 D C 176.260 - 107 D CA 53.195 - 107 D CB 42.435 - 107 D N 117.150 - 108 S HN 9.320 - 108 S C 175.510 - 108 S CA 59.985 - 108 S CB 61.425 - 108 S N 112.400 - 109 K HN 7.790 - 109 K C 177.210 - 109 K CA 55.145 - 109 K CB 34.165 - 109 K N 113.900 - 110 T HN 7.400 - 110 T C 171.870 - 110 T CA 60.615 - 110 T CB 73.705 - 110 T N 108.700 - 111 V HN 8.870 - 111 V C 171.690 - 111 V CA 60.985 - 111 V CB 35.205 - 111 V N 117.940 - 114 C C 174.590 - 114 C CA 58.035 - 114 C CB 28.335 - 115 V HN 9.320 - 115 V C 174.440 - 115 V CA 62.065 - 115 V CB 36.575 - 115 V N 127.190 - 116 K HN 8.030 - 116 K C 176.860 - 116 K CA 54.595 - 116 K CB 34.315 - 116 K N 128.610 - 117 R HN 9.040 - 117 R C 175.220 - 117 R CA 58.195 - 117 R CB 30.935 - 117 R N 129.630 - 118 L HN 8.660 - 118 L C 175.460 - 118 L CA 56.145 - 118 L CB 42.475 - 118 L N 133.100 - 119 I HN 8.310 - 119 I C 174.460 - 119 I CA 60.775 - 119 I CB 41.825 - 119 I N 132.200 - 120 Y HN 8.790 - 120 Y C 172.050 - 120 Y CA 56.025 - 120 Y CB 40.095 - 120 Y N 125.040 - 121 T HN 8.290 - 121 T C 175.300 - 121 T CA 60.605 - 121 T CB 70.165 - 121 T N 114.700 - 122 N HN 8.750 - 122 N C 177.360 - 122 N CA 51.125 - 122 N CB 38.975 - 122 N N 125.130 - 123 D HN 8.440 - 123 D C 176.590 - 123 D CA 56.715 - 123 D CB 40.215 - 123 D N 118.560 - 124 A HN 7.510 - 124 A C 177.780 - 124 A CA 51.775 - 124 A CB 18.995 - 124 A N 121.300 - 125 G HN 8.110 - 125 G C 174.160 - 125 G CA 44.705 - 125 G N 107.780 - 126 E HN 7.860 - 126 E C 175.230 - 126 E CA 54.845 - 126 E CB 30.525 - 126 E N 121.420 - 127 I HN 8.180 - 127 I C 175.840 - 127 I CA 61.195 - 127 I CB 37.755 - 127 I N 123.050 - 128 V HN 9.090 - 128 V C 173.680 - 128 V CA 61.545 - 128 V CB 33.355 - 128 V N 131.660 - 129 K HN 7.930 - 129 K C 177.870 - 129 K CA 54.555 - 129 K CB 33.505 - 129 K N 123.130 - 130 G HN 8.710 - 130 G C 176.460 - 130 G CA 46.525 - 130 G N 113.320 - 131 V HN 8.880 - 131 V C 178.010 - 131 V CA 67.155 - 131 V CB 33.115 - 131 V N 127.890 - 132 C HN 10.810 - 132 C C 177.100 - 132 C CA 62.795 - 132 C CB 27.675 - 132 C N 125.670 - 133 S HN 9.780 - 133 S C 177.270 - 133 S CA 62.625 - 133 S N 117.470 - 135 F C 176.360 - 135 F CA 60.635 - 136 L HN 6.780 - 136 L C 177.970 - 136 L CA 56.905 - 136 L CB 42.525 - 136 L N 124.030 - 137 C HN 7.500 - 137 C C 173.260 - 137 C CA 63.275 - 137 C CB 25.425 - 137 C N 113.680 - 138 D HN 6.820 - 138 D C 176.620 - 138 D CA 53.745 - 138 D CB 40.585 - 138 D N 115.490 - 139 L HN 6.890 - 139 L C 177.230 - 139 L CA 56.635 - 139 L CB 43.815 - 139 L N 123.600 - 140 Q HN 8.670 - 140 Q C 173.840 - 140 Q CA 51.725 - 140 Q CB 29.765 - 140 Q N 120.800 - 141 P C 177.440 - 141 P CA 63.985 - 141 P CB 31.325 - 142 G HN 9.400 - 142 G C 174.460 - 142 G CA 43.985 - 142 G N 114.840 - 143 D HN 8.200 - 143 D C 175.690 - 143 D CA 54.955 - 143 D CB 42.295 - 143 D N 122.680 - 144 N HN 8.400 - 144 N C 174.810 - 144 N CA 52.585 - 144 N CB 40.685 - 144 N N 118.740 - 145 V HN 8.030 - 145 V C 172.930 - 145 V CA 60.305 - 145 V CB 34.825 - 145 V N 118.260 - 146 Q HN 8.870 - 146 Q C 174.320 - 146 Q CA 56.105 - 146 Q CB 31.095 - 146 Q N 127.250 - 147 I HN 9.250 - 147 I C 174.820 - 147 I CA 60.075 - 147 I CB 42.615 - 147 I N 123.830 - 148 T HN 9.100 - 148 T C 173.800 - 148 T CA 59.475 - 148 T CB 69.675 - 148 T N 114.930 - 149 G HN 8.750 - 149 G C 173.510 - 149 G CA 42.205 - 149 G N 104.870 - 150 P C 174.610 - 150 P CA 62.845 - 150 P CB 35.315 - 151 V HN 9.370 - 151 V C 175.590 - 151 V CA 62.525 - 151 V CB 35.805 - 151 V N 119.690 - 152 G HN 8.330 - 152 G C 173.270 - 152 G CA 44.845 - 152 G N 114.170 - 153 K HN 8.180 - 153 K C 173.300 - 153 K CA 56.025 - 153 K CB 35.145 - 153 K N 117.180 - 154 E HN 8.410 - 154 E C 178.290 - 154 E CA 59.715 - 154 E CB 30.585 - 154 E N 122.460 - 155 M HN 8.560 - 155 M C 173.700 - 155 M CA 52.995 - 155 M CB 30.085 - 155 M N 116.380 - 156 L HN 6.180 - 156 L C 177.600 - 156 L CA 54.345 - 156 L CB 42.705 - 156 L N 113.690 - 157 M HN 9.080 - 157 M C 172.920 - 157 M CA 55.775 - 157 M CB 32.155 - 157 M N 119.360 - 158 P C 175.870 - 158 P CA 62.265 - 158 P CB 32.925 - 159 K HN 8.530 - 159 K C 176.960 - 159 K CA 59.305 - 159 K CB 33.605 - 159 K N 124.600 - 160 D HN 7.570 - 160 D C 176.370 - 160 D CA 51.975 - 160 D CB 41.705 - 160 D N 116.560 - 161 P C 174.200 - 161 P CA 64.155 - 161 P CB 31.545 - 162 N HN 8.560 - 162 N C 174.470 - 162 N CA 51.805 - 162 N CB 39.225 - 162 N N 117.890 - 163 A HN 6.920 - 163 A C 176.750 - 163 A CA 52.865 - 163 A CB 20.755 - 163 A N 122.430 - 164 T HN 8.730 - 164 T C 174.200 - 164 T CA 62.095 - 164 T CB 68.635 - 164 T N 117.560 - 165 I HN 9.770 - 165 I C 174.440 - 165 I CA 61.125 - 165 I CB 40.475 - 165 I N 129.020 - 166 I HN 9.400 - 166 I C 174.200 - 166 I CA 60.555 - 166 I CB 38.645 - 166 I N 130.010 - 167 M HN 9.190 - 167 M C 172.410 - 167 M CA 54.295 - 167 M CB 34.985 - 167 M N 128.490 - 168 L HN 8.760 - 168 L C 173.710 - 168 L CA 53.185 - 168 L CB 42.285 - 168 L N 123.300 - 169 A HN 9.040 - 169 A C 177.340 - 169 A CA 50.185 - 169 A CB 23.505 - 169 A N 126.660 - 170 T HN 7.730 - 170 T C 175.430 - 170 T CA 58.815 - 170 T CB 72.505 - 170 T N 108.180 - 171 G HN 7.790 - 171 G C 174.210 - 171 G CA 46.985 - 171 G N 109.830 - 172 T HN 8.050 - 172 T C 176.240 - 172 T CA 64.765 - 172 T CB 69.685 - 172 T N 114.480 - 173 G HN 9.140 - 173 G C 171.860 - 173 G CA 45.865 - 173 G N 115.040 - 174 I HN 7.660 - 174 I C 176.450 - 174 I CA 58.035 - 174 I CB 39.005 - 174 I N 114.710 - 175 A HN 7.980 - 175 A C 174.030 - 175 A CA 57.675 - 175 A CB 17.695 - 175 A N 124.890 - 176 P C 176.650 - 176 P CA 65.275 - 176 P CB 29.525 - 177 F HN 6.370 - 177 F C 177.660 - 177 F CA 56.615 - 177 F CB 36.305 - 177 F N 118.550 - 178 R HN 8.270 - 178 R C 177.160 - 178 R CA 61.895 - 178 R CB 29.495 - 178 R N 123.600 - 179 S HN 6.840 - 179 S C 176.450 - 179 S CA 62.315 - 179 S CB 63.945 - 179 S N 112.630 - 180 F HN 8.390 - 180 F C 178.650 - 180 F CA 58.635 - 180 F CB 39.425 - 180 F N 116.900 - 181 L HN 8.760 - 181 L C 180.200 - 181 L CA 57.805 - 181 L CB 41.405 - 181 L N 118.540 - 182 W HN 8.890 - 182 W N 122.850 - 183 K C 177.970 - 183 K CA 59.845 - 183 K CB 31.385 - 184 M HN 8.350 - 184 M C 178.490 - 184 M CA 59.745 - 184 M CB 35.775 - 184 M N 114.480 - 185 F HN 8.410 - 185 F C 176.680 - 185 F CA 58.525 - 185 F CB 41.255 - 185 F N 111.900 - 186 F HN 8.100 - 186 F C 176.190 - 186 F CA 53.905 - 186 F CB 39.315 - 186 F N 117.620 - 187 E HN 7.150 - 187 E C 175.180 - 187 E CA 54.975 - 187 E CB 33.895 - 187 E N 118.960 - 188 K HN 8.270 - 188 K C 175.150 - 188 K CA 55.205 - 188 K CB 33.495 - 188 K N 122.590 - 189 H HN 9.030 - 189 H C 175.450 - 189 H CA 54.775 - 189 H CB 31.945 - 189 H N 124.110 - 190 D C 176.480 - 190 D CA 56.835 - 190 D CB 40.495 - 191 D HN 8.560 - 191 D C 175.650 - 191 D CA 52.795 - 191 D CB 40.465 - 191 D N 114.430 - 192 Y HN 7.210 - 192 Y C 171.690 - 192 Y CA 59.625 - 192 Y CB 39.865 - 192 Y N 121.270 - 193 K HN 7.920 - 193 K C 174.140 - 193 K CA 54.355 - 193 K CB 32.675 - 193 K N 129.560 - 194 F HN 8.870 - 194 F C 175.940 - 194 F CA 59.545 - 194 F CB 39.245 - 194 F N 126.250 - 195 N HN 8.140 - 195 N C 174.200 - 195 N CA 51.845 - 195 N CB 40.215 - 195 N N 126.730 - 196 G HN 8.180 - 196 G C 173.760 - 196 G CA 43.255 - 196 G N 107.120 - 197 L HN 7.850 - 197 L C 174.930 - 197 L CA 53.645 - 197 L CB 45.705 - 197 L N 126.040 - 198 G HN 9.560 - 198 G C 170.210 - 198 G CA 44.045 - 198 G N 116.000 - 199 W HN 9.320 - 199 W C 173.080 - 199 W CA 53.705 - 199 W CB 31.765 - 199 W N 129.340 - 200 L HN 8.840 - 200 L C 173.160 - 200 L CA 53.535 - 200 L CB 46.185 - 200 L N 128.790 - 201 F HN 9.220 - 201 F C 173.800 - 201 F CA 56.185 - 201 F CB 41.745 - 201 F N 125.040 - 202 L HN 7.960 - 202 L C 175.030 - 202 L CA 53.085 - 202 L CB 45.055 - 202 L N 121.980 - 203 G HN 9.410 - 203 G C 172.770 - 203 G CA 44.645 - 203 G N 114.840 - 204 V HN 8.760 - 204 V C 176.190 - 204 V CA 59.325 - 204 V CB 35.535 - 204 V N 118.280 - 205 P C 176.770 - 205 P CA 65.265 - 205 P CB 32.855 - 206 T HN 6.430 - 206 T C 176.020 - 206 T CA 58.825 - 206 T CB 73.295 - 206 T N 129.830 - 207 S HN 9.980 - 207 S C 177.340 - 207 S CA 63.235 - 207 S CB 61.995 - 207 S N 123.260 - 208 S C 174.050 - 208 S CA 58.255 - 208 S CB 63.675 - 209 S HN 7.680 - 209 S C 173.240 - 209 S CA 57.765 - 209 S CB 64.125 - 209 S N 115.800 - 210 L HN 7.050 - 210 L C 175.190 - 210 L CA 55.595 - 210 L CB 41.605 - 210 L N 121.310 - 211 L C 174.160 - 211 L CA 54.515 - 211 L CB 43.455 - 212 Y HN 7.460 - 212 Y C 176.310 - 212 Y CA 58.825 - 212 Y CB 34.665 - 212 Y N 112.100 - 213 K HN 7.450 - 213 K C 179.290 - 213 K CA 60.015 - 213 K CB 33.545 - 213 K N 119.150 - 214 E HN 8.930 - 214 E C 180.250 - 214 E CA 59.315 - 214 E CB 28.765 - 214 E N 118.520 - 215 E HN 7.380 - 215 E C 179.050 - 215 E CA 59.725 - 215 E CB 29.115 - 215 E N 120.770 - 216 F HN 7.580 - 216 F C 179.520 - 216 F CA 58.865 - 216 F CB 36.865 - 216 F N 119.190 - 217 G HN 8.490 - 217 G C 176.900 - 217 G CA 46.575 - 217 G N 106.880 - 218 K HN 7.510 - 218 K C 179.780 - 218 K CA 58.965 - 218 K CB 32.485 - 218 K N 122.930 - 219 M HN 8.060 - 219 M C 176.970 - 219 M CA 60.195 - 219 M CB 32.005 - 219 M N 120.910 - 220 K HN 7.990 - 220 K C 177.500 - 220 K CA 58.225 - 220 K CB 32.015 - 220 K N 118.280 - 221 E HN 7.340 - 221 E C 178.570 - 221 E CA 58.615 - 221 E CB 30.065 - 221 E N 116.020 - 222 R HN 7.460 - 222 R C 176.630 - 222 R CA 57.285 - 222 R CB 31.035 - 222 R N 116.780 - 223 A HN 7.790 - 223 A C 174.150 - 223 A CA 50.395 - 223 A CB 19.675 - 223 A N 123.570 - 224 P C 179.210 - 224 P CA 65.535 - 224 P CB 31.945 - 225 E HN 8.490 - 225 E C 177.160 - 225 E CA 56.615 - 225 E CB 29.965 - 225 E N 114.130 - 226 N HN 7.420 - 226 N C 172.280 - 226 N CA 54.295 - 226 N CB 42.505 - 226 N N 114.410 - 227 F HN 7.480 - 227 F C 172.650 - 227 F CA 54.665 - 227 F CB 42.005 - 227 F N 121.580 - 228 R HN 8.160 - 228 R C 171.710 - 228 R CA 54.315 - 228 R CB 33.685 - 228 R N 127.280 - 229 V HN 7.500 - 229 V C 172.410 - 229 V CA 58.425 - 229 V CB 33.725 - 229 V N 118.490 - 230 D HN 8.610 - 230 D C 173.650 - 230 D CA 53.225 - 230 D CB 46.545 - 230 D N 128.040 - 231 Y HN 8.640 - 231 Y C 175.770 - 231 Y CA 55.505 - 231 Y CB 40.455 - 231 Y N 120.200 - 232 A HN 9.220 - 232 A C 174.750 - 232 A CA 51.005 - 232 A CB 20.835 - 232 A N 128.710 - 233 V HN 8.150 - 233 V C 178.280 - 233 V CA 60.445 - 233 V CB 30.955 - 233 V N 126.640 - 234 S HN 8.240 - 234 S C 176.990 - 234 S CA 57.035 - 234 S N 123.140 - 235 R HN 8.780 - 235 R C 176.900 - 235 R CA 57.475 - 235 R CB 30.155 - 235 R N 117.440 - 236 E HN 7.090 - 236 E C 175.450 - 236 E CA 56.085 - 236 E CB 33.635 - 236 E N 113.830 - 237 Q HN 7.760 - 237 Q C 175.650 - 237 Q CA 54.455 - 237 Q CB 31.105 - 237 Q N 117.690 - 238 T HN 8.200 - 238 T C 174.780 - 238 T CA 59.145 - 238 T CB 72.955 - 238 T N 112.830 - 239 N HN 8.390 - 239 N C 177.450 - 239 N CA 50.785 - 239 N CB 38.595 - 239 N N 119.440 - 240 A C 178.330 - 240 A CA 54.995 - 240 A CB 18.245 - 241 A HN 7.260 - 241 A C 177.710 - 241 A CA 51.805 - 241 A CB 18.975 - 241 A N 118.810 - 242 G HN 8.020 - 242 G C 174.260 - 242 G CA 44.465 - 242 G N 107.400 - 243 E HN 8.070 - 243 E C 176.480 - 243 E CA 55.515 - 243 E CB 30.105 - 243 E N 121.430 - 244 R HN 8.400 - 244 R C 176.460 - 244 R CA 57.075 - 244 R CB 30.475 - 244 R N 121.230 - 245 M HN 7.210 - 245 M C 174.190 - 245 M CA 53.605 - 245 M CB 30.735 - 245 M N 120.930 - 246 Y HN 7.510 - 246 Y C 178.240 - 246 Y CA 58.355 - 246 Y CB 40.295 - 246 Y N 124.020 - 247 I HN 9.690 - 247 I C 176.340 - 247 I CA 66.335 - 247 I CB 38.255 - 247 I N 122.700 - 248 Q HN 9.200 - 248 Q C 175.410 - 248 Q CA 57.995 - 248 Q CB 25.545 - 248 Q N 120.900 - 249 T HN 7.160 - 249 T C 176.760 - 249 T CA 65.165 - 249 T CB 67.835 - 249 T N 122.910 - 250 R HN 7.630 - 250 R C 178.670 - 250 R CA 57.105 - 250 R CB 28.675 - 250 R N 122.360 - 251 M HN 8.240 - 251 M C 178.410 - 251 M CA 59.625 - 251 M CB 33.835 - 251 M N 118.720 - 252 A HN 7.700 - 252 A C 179.660 - 252 A CA 54.695 - 252 A CB 17.815 - 252 A N 118.130 - 253 E HN 7.330 - 253 E C 176.970 - 253 E CA 58.385 - 253 E CB 29.085 - 253 E N 117.660 - 254 Y HN 7.760 - 254 Y C 177.560 - 254 Y CA 56.075 - 254 Y CB 39.885 - 254 Y N 118.280 - 255 K HN 7.080 - 255 K C 176.310 - 255 K CA 61.085 - 255 K CB 32.125 - 255 K N 119.000 - 256 E HN 8.290 - 256 E C 179.240 - 256 E CA 60.635 - 256 E CB 28.565 - 256 E N 119.030 - 257 E HN 8.320 - 257 E C 179.690 - 257 E CA 59.695 - 257 E CB 30.425 - 257 E N 121.930 - 258 L HN 8.700 - 258 L C 178.280 - 258 L CA 58.065 - 258 L CB 42.675 - 258 L N 118.780 - 259 W HN 8.250 - 259 W C 177.260 - 259 W CA 59.315 - 259 W CB 30.875 - 259 W N 119.010 - 260 E HN 7.550 - 260 E C 180.790 - 260 E CA 59.305 - 260 E CB 29.165 - 260 E N 114.910 - 261 L HN 7.880 - 261 L C 180.910 - 261 L CA 58.035 - 261 L CB 41.855 - 261 L N 118.590 - 262 L HN 8.220 - 262 L C 176.550 - 262 L CA 56.805 - 262 L CB 41.835 - 262 L N 123.170 - 263 K HN 6.800 - 263 K C 176.900 - 263 K CA 56.915 - 263 K CB 32.855 - 263 K N 116.240 - 264 K HN 7.430 - 264 K C 177.650 - 264 K CA 55.515 - 264 K CB 33.795 - 264 K N 118.970 - 265 D HN 8.360 - 265 D C 175.540 - 265 D CA 55.405 - 265 D CB 40.805 - 265 D N 119.430 - 266 N HN 7.740 - 266 N C 173.920 - 266 N CA 51.625 - 266 N CB 37.865 - 266 N N 115.320 - 267 T HN 6.720 - 267 T C 172.530 - 267 T CA 61.015 - 267 T CB 70.065 - 267 T N 116.590 - 268 Y HN 9.510 - 268 Y C 173.520 - 268 Y CA 56.945 - 268 Y CB 42.725 - 268 Y N 125.380 - 269 V HN 8.610 - 269 V C 174.940 - 269 V CA 61.255 - 269 V CB 32.845 - 269 V N 124.340 - 270 Y HN 9.120 - 270 Y C 173.530 - 270 Y CA 55.745 - 270 Y CB 44.105 - 270 Y N 127.180 - 271 M HN 9.030 - 271 M C 173.540 - 271 M CA 53.595 - 271 M CB 37.155 - 271 M N 123.640 - 272 C HN 9.230 - 272 C C 172.310 - 272 C CA 56.635 - 272 C CB 30.345 - 272 C N 127.380 - 273 G HN 7.140 - 273 G C 170.030 - 273 G CA 43.075 - 273 G N 115.550 - 274 L HN 7.200 - 274 L C 178.700 - 274 L CA 54.745 - 274 L CB 41.315 - 274 L N 122.060 - 275 K HN 8.950 - 275 K C 177.120 - 275 K CA 58.935 - 275 K CB 32.525 - 275 K N 123.280 - 278 E C 171.710 - 278 E CA 60.055 - 278 E CB 37.655 - 279 K HN 7.640 - 279 K C 178.120 - 279 K CA 59.315 - 279 K CB 32.355 - 279 K N 121.270 - 280 G HN 7.850 - 280 G C 175.580 - 280 G CA 45.915 - 280 G N 105.510 - 281 I HN 7.020 - 281 I C 177.240 - 281 I CA 65.305 - 281 I CB 38.185 - 281 I N 119.920 - 282 D HN 7.800 - 282 D C 177.520 - 282 D CA 58.185 - 282 D CB 40.305 - 282 D N 121.010 - 283 D HN 7.940 - 283 D C 179.470 - 283 D CA 57.675 - 283 D CB 40.105 - 283 D N 116.760 - 284 I HN 7.060 - 284 I C 177.740 - 284 I CA 62.695 - 284 I CB 38.105 - 284 I N 116.520 - 285 M HN 7.270 - 285 M C 178.520 - 285 M CA 56.185 - 285 M CB 28.115 - 285 M N 121.110 - 286 V HN 8.100 - 286 V C 178.500 - 286 V CA 66.615 - 286 V CB 32.225 - 286 V N 119.510 - 294 I HN 7.670 - 294 I C 174.440 - 294 I CA 59.515 - 294 I CB 41.665 - 294 I N 119.530 - 295 D HN 8.520 - 295 D C 176.700 - 295 D CA 52.655 - 295 D CB 41.865 - 295 D N 125.210 - 296 W HN 9.140 - 296 W C 174.780 - 296 W CA 58.885 - 296 W CB 31.615 - 296 W N 128.880 - 297 F HN 7.600 - 297 F C 178.800 - 297 F CA 62.485 - 297 F CB 37.185 - 297 F N 114.270 - 298 D HN 7.640 - 298 D C 178.110 - 298 D CA 57.035 - 298 D CB 41.505 - 298 D N 121.070 - 299 Y HN 8.080 - 299 Y C 177.450 - 299 Y CA 60.835 - 299 Y CB 38.655 - 299 Y N 124.530 - 300 K HN 8.500 - 300 K C 177.990 - 300 K CA 59.155 - 300 K CB 30.515 - 300 K N 119.530 - 301 K HN 6.810 - 301 K C 179.170 - 301 K CA 59.945 - 301 K CB 32.065 - 301 K N 116.900 - 302 Q HN 7.270 - 302 Q C 179.460 - 302 Q CA 59.025 - 302 Q CB 27.875 - 302 Q N 120.620 - 303 L HN 8.100 - 303 L C 180.020 - 303 L CA 57.795 - 303 L CB 42.535 - 303 L N 121.510 - 304 K HN 8.620 - 304 K C 180.980 - 304 K CA 60.225 - 304 K CB 32.965 - 304 K N 121.160 - 305 R HN 7.880 - 305 R C 177.190 - 305 R CA 59.045 - 305 R CB 30.085 - 305 R N 120.610 - 306 G HN 7.550 - 306 G C 173.610 - 306 G CA 44.555 - 306 G N 106.590 - 307 D HN 7.690 - 307 D C 175.560 - 307 D CA 57.445 - 307 D CB 39.865 - 307 D N 112.660 - 308 Q HN 8.260 - 308 Q C 174.410 - 308 Q CA 57.345 - 308 Q CB 34.145 - 308 Q N 113.580 - 309 W HN 7.300 - 309 W C 173.540 - 309 W CA 57.965 - 309 W CB 30.075 - 309 W N 122.850 - 310 N HN 8.080 - 310 N C 172.810 - 310 N CA 53.395 - 310 N CB 42.295 - 310 N N 128.450 - 311 V HN 8.840 - 311 V C 174.990 - 311 V CA 61.885 - 311 V CB 36.375 - 311 V N 125.270 - 312 E HN 8.850 - 312 E C 173.050 - 312 E CA 56.785 - 312 E CB 31.835 - 312 E N 131.160 - 313 V HN 8.120 - 313 V C 176.490 - 313 V CA 58.355 - 313 V CB 35.425 - 313 V N 116.540 - 314 Y HN 7.810 - 314 Y C 179.330 - 314 Y CA 57.765 - 314 Y CB 39.405 - 314 Y N 123.870 - -S2 -1 0.143235149724 I -2 0.18421846957 R -3 0.233926610601 A -4 0.309057325961 Q -5 0.346209241533 A -6 0.412386757647 S -7 0.496477504317 A -8 0.571508870838 V -9 0.572146471079 E -10 0.427624678333 A -20 0.703596391478 S -21 0.712284757511 K -22 0.724647353562 K -23 0.759839189176 Q -24 0.773521009723 E -25 0.785402108716 E -26 0.782271638461 G -27 0.812607242942 V -28 0.850966800084 V -29 0.876475583577 T -30 0.862373070634 N -31 0.811904429049 L -32 0.776868209206 Y -33 0.77301117835 K -34 0.803116008761 P -35 0.806154461263 K -36 0.77953221402 E -37 0.761698281722 P -38 0.784440175039 Y -39 0.830113460826 V -40 0.857829356361 G -41 0.859183787106 R -42 0.854029914591 C -43 0.851136255711 L -44 0.863256476654 L -45 0.863280430629 N -46 0.863829457055 T -47 0.835308766537 K -48 0.820588730633 I -49 0.82118674487 T -50 0.83314551568 G -56 0.801290213073 E -57 0.82404483219 T -58 0.855333997946 W -59 0.870741587883 H -60 0.888895441177 M -61 0.878198597227 V -62 0.869914495662 F -63 0.831285373223 S -64 0.814981054993 T -65 0.786265844498 E -66 0.787219274241 G -67 0.803103414035 K -68 0.84638048287 I -69 0.888088593888 P -70 0.904752074038 Y -71 0.903588355041 R -72 0.886317828136 E -73 0.856943403971 G -74 0.850024021416 Q -75 0.851377659757 S -76 0.873684686413 I -77 0.869319718332 G -78 0.863916009282 V -79 0.865119371847 I -80 0.875971993203 A -81 0.897996034556 D -82 0.899177896493 G -83 0.898596020826 V -84 0.870869838175 D -87 0.707595341104 G -88 0.723414433764 K -89 0.736566237141 P -90 0.788984037357 H -91 0.78712925134 K -92 0.813988710822 V -93 0.840841272217 R -94 0.870183464309 L -95 0.861602393544 Y -96 0.838822728842 S -97 0.843485534767 I -98 0.855775267628 A -99 0.877239702196 S -100 0.859884442783 S -101 0.856213379672 A -102 0.858276389871 I -103 0.877613851773 G -104 0.887286339942 D -105 0.870510976948 F -106 0.845793020834 G -107 0.830331928562 D -108 0.841187911266 S -109 0.870066635884 K -110 0.895779305811 T -111 0.906877543453 V -114 0.837621152562 C -115 0.84211689677 V -116 0.828712491672 K -117 0.832427626524 R -118 0.837950544078 L -119 0.85274585764 I -120 0.862880511279 Y -121 0.856815135926 T -122 0.860504921171 N -123 0.838613740161 D -124 0.784543969797 A -125 0.692311227478 G -126 0.68871452369 E -127 0.718749970637 I -128 0.816340980024 V -129 0.849794641755 K -130 0.889896529525 G -131 0.91639547712 V -132 0.931860546932 C -133 0.925989634025 S -135 0.886824750234 F -136 0.883178549868 L -137 0.891460073506 C -138 0.874435948472 D -139 0.822402836876 L -140 0.785897452893 Q -141 0.780388860915 P -142 0.805323162175 G -143 0.832676030133 D -144 0.836923263366 N -145 0.855706420576 V -146 0.854697771892 Q -147 0.869234705251 I -148 0.863999193322 T -149 0.866761641334 G -150 0.855071474778 P -151 0.843914607283 V -152 0.841946736923 G -153 0.860636943262 K -154 0.882377879018 E -155 0.890918595826 M -156 0.870478056479 L -157 0.845618525395 M -158 0.839861276553 P -159 0.849424107137 K -160 0.856678704508 D -161 0.826764974785 P -162 0.785166778078 N -163 0.780980816528 A -164 0.802669787524 T -165 0.854756610077 I -166 0.877557161184 I -167 0.89677154184 M -168 0.894778365168 L -169 0.883217446439 A -170 0.861308222847 T -171 0.833579745914 G -172 0.824674471462 T -173 0.842327974401 G -174 0.875160760889 I -175 0.904024303946 A -176 0.906582207454 P -177 0.912253008264 F -178 0.907318378076 R -179 0.907746967485 S -180 0.89944918667 F -181 0.902261725953 L -182 0.908835761218 W -183 0.912937251373 K -184 0.909655227476 M -185 0.887508225146 F -186 0.868003808443 F -187 0.84207788486 E -188 0.841540235215 K -189 0.842661613018 H -190 0.862380373699 D -191 0.863432221115 D -192 0.869859039164 Y -193 0.857271577084 K -194 0.843598317065 F -195 0.842012926255 N -196 0.858948451534 G -197 0.89618314683 L -198 0.919777489696 G -199 0.931310889884 W -200 0.926575319426 L -201 0.913569611274 F -202 0.900735698753 L -203 0.887056659617 G -204 0.891772386671 V -205 0.90456275037 P -206 0.921087417764 T -207 0.910933029199 S -208 0.86281546785 S -209 0.839042712275 S -210 0.833610921157 L -211 0.867435856775 L -212 0.89136456186 Y -213 0.914618050827 K -214 0.925664229251 E -215 0.921590252883 E -216 0.906346759131 F -217 0.89283070689 G -218 0.883272397681 K -219 0.882665653605 M -220 0.874276388525 K -221 0.86245443901 E -222 0.834469749974 R -223 0.807041021358 A -224 0.81210148341 P -225 0.841191417578 E -226 0.891834505667 N -227 0.917056610311 F -228 0.926208995902 R -229 0.917250141646 V -230 0.898792255169 D -231 0.884071041336 Y -232 0.878329788149 A -233 0.865953602775 V -234 0.849031957451 S -235 0.828797020906 R -236 0.83028294441 E -237 0.839218616371 Q -238 0.851161868965 T -239 0.849955982685 N -240 0.819923136281 A -241 0.74477807314 A -242 0.602881052155 G -243 0.592665313502 E -244 0.631374268459 R -245 0.797157013986 M -246 0.853731175045 Y -247 0.893380920471 I -248 0.899257957046 Q -249 0.907137776132 T -250 0.900394945041 R -251 0.900120979212 M -252 0.891775769424 A -253 0.890304785698 E -254 0.895083775955 Y -255 0.909354987283 K -256 0.918011070092 E -257 0.90497700026 E -258 0.895666711043 L -259 0.893990721306 W -260 0.903499479227 E -261 0.881368258021 L -262 0.833948448522 L -263 0.80707179722 K -264 0.811290149559 K -265 0.840999682138 D -266 0.863784546616 N -267 0.868999328572 T -268 0.881657336471 Y -269 0.888581886579 V -270 0.909336193471 Y -271 0.918411725436 M -272 0.9183105411 C -273 0.899267430932 G -274 0.87589387593 L -275 0.874530645034 K -278 0.93015093763 E -279 0.900404652902 K -280 0.889731762453 G -281 0.896382831141 I -282 0.921160078853 D -283 0.925321798093 D -284 0.909807595375 I -285 0.902654477313 M -286 0.90044184372 V -294 0.863242067516 I -295 0.872244029225 D -296 0.895948270823 W -297 0.920828244181 F -298 0.921283756244 D -299 0.910072669377 Y -300 0.9078124538 K -301 0.912514642157 K -302 0.918807342428 Q -303 0.907363733827 L -304 0.889680378705 K -305 0.870304215904 R -306 0.865244049538 G -307 0.869794478382 D -308 0.869640763896 Q -309 0.866247752309 W -310 0.866026952626 N -311 0.878574431538 V -312 0.885769742822 E -313 0.886723470989 V -314 0.882787177222 Y - -pH -6.50 diff --git a/train_model/shifts/6696.tab b/train_model/shifts/6696.tab deleted file mode 100644 index 814d27b..0000000 --- a/train_model/shifts/6696.tab +++ /dev/null @@ -1,920 +0,0 @@ -REMARK 12 P HA 4.681 54.113 20.688 -REMARK 12 P CA 61.410 54.113 20.688 -REMARK 12 P CB 30.710 54.113 20.688 -REMARK 12 P CG 27.340 54.113 20.688 -REMARK 13 P HA 4.428 44.013 20.688 -REMARK 13 P C 177.100 44.013 20.688 -REMARK 13 P CA 62.700 44.013 20.688 -REMARK 13 P CB 32.090 44.013 20.688 -REMARK 13 P CG 27.610 44.013 20.688 -REMARK 14 A HN 8.527 35.360 20.688 -REMARK 14 A HA 4.314 35.360 20.688 -REMARK 14 A C 178.400 35.360 20.688 -REMARK 14 A CA 52.150 35.360 20.688 -REMARK 14 A CB 19.140 35.360 20.688 -REMARK 14 A N 124.600 35.360 20.688 -REMARK 15 D HN 8.426 33.547 20.688 -REMARK 15 D HA 4.491 33.547 20.688 -REMARK 15 D C 178.400 33.547 20.688 -REMARK 15 D CA 55.390 33.547 20.688 -REMARK 15 D CB 42.200 33.547 20.688 -REMARK 15 D N 119.800 33.547 20.688 -REMARK 87 K HN 8.431 33.847 20.688 -REMARK 87 K HA 4.405 33.847 20.688 -REMARK 87 K C 176.800 33.847 20.688 -REMARK 87 K CA 55.540 33.847 20.688 -REMARK 87 K CB 31.750 33.847 20.688 -REMARK 87 K CG 25.200 33.847 20.688 -REMARK 87 K N 117.900 33.847 20.688 -REMARK 118 V HN 7.160 33.667 20.688 -REMARK 118 V HA 4.067 33.667 20.688 -REMARK 118 V C 176.300 33.667 20.688 -REMARK 118 V CA 63.290 33.667 20.688 -REMARK 118 V CB 32.420 33.667 20.688 -REMARK 118 V N 115.300 33.667 20.688 -REMARK 123 K HN 8.976 33.137 20.688 -REMARK 123 K HA 3.945 33.137 20.688 -REMARK 123 K C 178.800 33.137 20.688 -REMARK 123 K CA 59.420 33.137 20.688 -REMARK 123 K CB 32.420 33.137 20.688 -REMARK 123 K CG 24.780 33.137 20.688 -REMARK 123 K N 128.900 33.137 20.688 -REMARK 124 D HN 7.863 37.003 20.688 -REMARK 124 D HA 4.560 37.003 20.688 -REMARK 124 D C 178.400 37.003 20.688 -REMARK 124 D CA 57.860 37.003 20.688 -REMARK 124 D CB 41.240 37.003 20.688 -REMARK 124 D N 120.100 37.003 20.688 -REMARK 125 A HN 9.286 36.420 20.688 -REMARK 125 A HA 4.102 36.420 20.688 -REMARK 125 A C 179.500 36.420 20.688 -REMARK 125 A CA 55.480 36.420 20.688 -REMARK 125 A CB 18.600 36.420 20.688 -REMARK 125 A N 122.600 36.420 20.688 -REMARK 126 K HN 7.933 36.170 20.688 -REMARK 126 K HA 3.899 36.170 20.688 -REMARK 126 K C 179.100 36.170 20.688 -REMARK 126 K CA 59.880 36.170 20.688 -REMARK 126 K CB 32.290 36.170 20.688 -REMARK 126 K CG 24.750 36.170 20.688 -REMARK 126 K N 116.000 36.170 20.688 - -DATA SEQUENCE MSGHHHHHHT DPPADGALKR AEELKTQAND YFKAKDYENA IKFYSQAIEL -DATA SEQUENCE NPSNAIYYGN RSLAYLRTEC YGYALNDATR AIELDKKYIK GYYRRAASNM -DATA SEQUENCE ALGKFRAALR DYETVVKVKP HDKDAKMKYQ ECNKIVKQKA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 10 T HN 8.065 - 10 T HA 4.291 - 10 T CA 61.170 - 10 T CB 69.700 - 10 T N 115.700 - 11 D HN 8.387 - 11 D HA 4.887 - 11 D CA 52.750 - 11 D CB 40.400 - 11 D N 125.000 - 16 G HN 8.553 - 16 G HA2 3.903 - 16 G HA3 3.990 - 16 G C 176.200 - 16 G CA 46.350 - 16 G N 108.800 - 17 A HN 8.073 - 17 A HA 4.209 - 17 A C 179.400 - 17 A CA 55.010 - 17 A CB 18.860 - 17 A N 125.100 - 18 L HN 7.920 - 18 L HA 4.064 - 18 L C 170.700 - 18 L CA 58.030 - 18 L CB 41.140 - 18 L CG 27.400 - 18 L N 117.200 - 19 K HN 7.916 - 19 K HA 4.057 - 19 K C 179.800 - 19 K CA 58.980 - 19 K CB 32.480 - 19 K CG 24.940 - 19 K N 120.000 - 20 R HN 8.063 - 20 R HA 4.153 - 20 R CA 58.020 - 20 R CB 29.580 - 20 R CG 27.050 - 20 R N 120.400 - 21 A HN 8.708 - 21 A HA 3.974 - 21 A C 179.200 - 21 A CA 55.730 - 21 A CB 18.930 - 21 A N 122.000 - 22 E HN 7.612 - 22 E HA 4.211 - 22 E C 170.200 - 22 E CA 58.470 - 22 E CB 29.720 - 22 E CG 36.340 - 22 E N 116.300 - 23 E HN 7.970 - 23 E HA 4.065 - 23 E CA 59.430 - 23 E CB 29.390 - 23 E CG 36.310 - 23 E N 122.800 - 24 L HN 8.378 - 24 L HA 4.133 - 24 L C 179.400 - 24 L CA 58.010 - 24 L CB 41.720 - 24 L CG 26.950 - 24 L N 122.200 - 25 K HN 8.537 - 25 K HA 3.552 - 25 K C 178.400 - 25 K CA 59.690 - 25 K CB 29.520 - 25 K CG 22.930 - 25 K N 121.100 - 26 T HN 8.340 - 26 T HA 3.715 - 26 T C 176.400 - 26 T CA 67.440 - 26 T CB 68.270 - 26 T N 117.800 - 27 Q HN 7.783 - 27 Q HA 3.854 - 27 Q C 178.900 - 27 Q CA 58.710 - 27 Q CB 28.570 - 27 Q CG 33.960 - 27 Q N 121.600 - 28 A HN 8.601 - 28 A HA 3.855 - 28 A C 179.700 - 28 A CA 55.620 - 28 A CB 19.900 - 28 A N 122.800 - 29 N HN 8.762 - 29 N HA 4.418 - 29 N C 178.400 - 29 N CA 55.240 - 29 N CB 37.030 - 29 N N 118.100 - 30 D HN 7.830 - 30 D HA 4.440 - 30 D C 170.700 - 30 D CA 57.790 - 30 D CB 39.360 - 30 D N 122.800 - 31 Y HN 7.966 - 31 Y HA 4.301 - 31 Y C 178.500 - 31 Y CA 62.030 - 31 Y CB 36.670 - 31 Y N 121.200 - 32 F HN 9.335 - 32 F HA 3.522 - 32 F CA 62.850 - 32 F CB 40.030 - 32 F N 122.200 - 33 K HN 8.723 - 33 K HA 4.075 - 33 K C 177.500 - 33 K CA 59.350 - 33 K CB 32.260 - 33 K CG 25.130 - 33 K N 121.900 - 34 A HN 7.509 - 34 A HA 4.314 - 34 A C 176.700 - 34 A CA 51.610 - 34 A CB 18.290 - 34 A N 117.300 - 35 K HN 7.750 - 35 K HA 2.619 - 35 K C 178.900 - 35 K CA 57.100 - 35 K CB 29.280 - 35 K CG 25.340 - 35 K N 113.300 - 36 D HN 8.031 - 36 D HA 4.725 - 36 D C 177.200 - 36 D CA 50.320 - 36 D CB 38.760 - 36 D N 119.700 - 37 Y HN 7.112 - 37 Y HA 4.096 - 37 Y CA 60.350 - 37 Y CB 38.070 - 37 Y N 120.500 - 38 E HN 8.723 - 38 E HA 4.041 - 38 E C 170.400 - 38 E CA 59.670 - 38 E CB 29.190 - 38 E CG 36.110 - 38 E N 118.500 - 39 N HN 7.333 - 39 N HA 4.486 - 39 N C 178.000 - 39 N CA 55.250 - 39 N CB 36.010 - 39 N N 117.100 - 40 A HN 8.045 - 40 A HA 3.957 - 40 A C 178.200 - 40 A CA 56.230 - 40 A CB 17.380 - 40 A N 123.000 - 41 I HN 8.649 - 41 I HA 3.309 - 41 I C 179.400 - 41 I CA 67.230 - 41 I CB 38.510 - 41 I N 117.200 - 42 K HN 7.716 - 42 K HA 3.972 - 42 K C 179.400 - 42 K CA 59.730 - 42 K CB 32.570 - 42 K CG 24.650 - 42 K N 122.700 - 43 F HN 8.286 - 43 F HA 4.113 - 43 F C 179.300 - 43 F CA 63.000 - 43 F CB 38.750 - 43 F N 119.300 - 44 Y HN 9.273 - 44 Y HA 4.193 - 44 Y C 179.100 - 44 Y CA 60.570 - 44 Y CB 37.990 - 44 Y N 120.400 - 45 S HN 8.394 - 45 S HA 4.167 - 45 S C 176.800 - 45 S CA 62.290 - 45 S CB 62.000 - 45 S N 113.900 - 46 Q HN 7.609 - 46 Q HA 3.987 - 46 Q C 178.700 - 46 Q CA 58.950 - 46 Q CB 29.450 - 46 Q CG 34.270 - 46 Q N 122.200 - 47 A HN 7.889 - 47 A HA 3.866 - 47 A C 179.100 - 47 A CA 55.860 - 47 A CB 17.070 - 47 A N 123.900 - 48 I HN 8.105 - 48 I HA 3.627 - 48 I C 177.000 - 48 I CA 64.670 - 48 I CB 39.060 - 48 I N 119.200 - 49 E HN 7.410 - 49 E HA 3.933 - 49 E C 179.300 - 49 E CA 58.790 - 49 E CB 29.590 - 49 E CG 36.430 - 49 E N 116.800 - 50 L HN 7.038 - 50 L HA 4.244 - 50 L C 177.700 - 50 L CA 56.180 - 50 L CB 44.020 - 50 L CG 27.190 - 50 L N 116.700 - 51 N HN 8.254 - 51 N HA 5.085 - 51 N CA 50.120 - 51 N CB 38.660 - 51 N N 113.200 - 52 P HA 4.937 - 52 P C 178.500 - 52 P CA 63.860 - 52 P CB 32.020 - 52 P CG 26.390 - 53 S HN 7.581 - 53 S HA 4.760 - 53 S C 173.200 - 53 S CA 57.310 - 53 S CB 63.220 - 53 S N 114.500 - 54 N HN 7.595 - 54 N HA 4.561 - 54 N C 175.500 - 54 N CA 51.980 - 54 N CB 38.790 - 54 N N 120.900 - 55 A HN 8.946 - 55 A HA 3.863 - 55 A C 179.100 - 55 A CA 55.520 - 55 A CB 20.320 - 55 A N 129.000 - 56 I HN 7.488 - 56 I HA 3.395 - 56 I C 178.400 - 56 I CA 64.120 - 56 I CB 37.230 - 56 I N 115.100 - 57 Y HN 7.138 - 57 Y HA 3.992 - 57 Y C 178.500 - 57 Y CA 57.970 - 57 Y CB 35.980 - 57 Y N 118.200 - 58 Y HN 6.744 - 58 Y HA 3.903 - 58 Y C 179.100 - 58 Y CA 62.110 - 58 Y CB 38.620 - 58 Y N 115.600 - 59 G HN 8.926 - 59 G HA2 3.527 - 59 G HA3 3.527 - 59 G CA 47.350 - 59 G N 108.100 - 60 N HN 8.704 - 60 N C 176.400 - 60 N N 121.700 - 61 R HN 7.822 - 61 R HA 3.495 - 61 R C 177.900 - 61 R CA 61.110 - 61 R CG 12.170 - 61 R N 121.500 - 62 S HN 8.552 - 62 S HA 4.328 - 62 S C 177.000 - 62 S CA 62.360 - 62 S CB 63.140 - 62 S N 111.300 - 63 L HN 7.125 - 63 L HA 4.290 - 63 L C 178.700 - 63 L CA 57.020 - 63 L CB 41.410 - 63 L CG 26.370 - 63 L N 118.700 - 64 A HN 7.910 - 64 A HA 4.054 - 64 A C 170.100 - 64 A CA 55.940 - 64 A CB 18.520 - 64 A N 120.900 - 65 Y HN 8.882 - 65 Y HA 4.525 - 65 Y C 179.800 - 65 Y CA 60.190 - 65 Y CB 36.800 - 65 Y N 118.000 - 66 L HN 8.979 - 66 L HA 3.817 - 66 L CA 59.370 - 66 L CB 41.670 - 66 L CG 27.120 - 66 L N 124.800 - 67 R HN 8.381 - 67 R HA 4.042 - 67 R C 177.800 - 67 R CA 57.020 - 67 R CB 28.830 - 67 R CG 27.930 - 67 R N 117.900 - 68 T HN 7.373 - 68 T HA 4.489 - 68 T C 173.500 - 68 T CA 60.450 - 68 T CB 68.850 - 68 T N 107.200 - 69 E HN 7.610 - 69 E HA 3.126 - 69 E C 175.600 - 69 E CA 57.170 - 69 E CB 25.770 - 69 E CG 36.500 - 69 E N 113.300 - 70 C HN 8.265 - 70 C HA 4.484 - 70 C C 177.000 - 70 C CA 56.660 - 70 C CB 25.830 - 70 C N 119.900 - 71 Y HA 4.098 - 71 Y CA 60.170 - 71 Y CB 37.100 - 71 Y N 120.200 - 72 G HN 8.643 - 72 G HA2 3.748 - 72 G HA3 3.748 - 72 G C 177.200 - 72 G CA 46.740 - 72 G N 107.700 - 73 Y HN 7.321 - 73 Y HA 4.233 - 73 Y C 179.500 - 73 Y CA 57.940 - 73 Y CB 34.320 - 73 Y N 122.000 - 74 A HN 8.158 - 74 A HA 4.321 - 74 A C 171.600 - 74 A CA 56.190 - 74 A CB 19.060 - 74 A N 122.500 - 75 L HN 8.394 - 75 L HA 4.037 - 75 L C 177.900 - 75 L CA 58.010 - 75 L CB 41.440 - 75 L CG 27.200 - 75 L N 122.100 - 77 D HN 8.181 - 77 D HA 4.619 - 77 D C 175.100 - 77 D CA 57.430 - 77 D CB 40.280 - 77 D N 121.700 - 78 A HN 8.171 - 78 A HA 3.817 - 78 A C 178.800 - 78 A CA 55.220 - 78 A CB 18.060 - 78 A N 122.500 - 79 T HN 8.217 - 79 T HA 3.570 - 79 T C 176.200 - 79 T CA 67.020 - 79 T CB 68.600 - 79 T N 112.300 - 80 R HN 7.600 - 80 R HA 3.805 - 80 R C 179.800 - 80 R CA 57.460 - 80 R CB 28.990 - 80 R CG 24.960 - 80 R N 121.800 - 81 A HN 8.039 - 81 A HA 3.799 - 81 A C 178.700 - 81 A CA 55.880 - 81 A CB 17.270 - 81 A N 120.600 - 82 I HN 7.315 - 82 I HA 3.540 - 82 I C 178.300 - 82 I CA 63.620 - 82 I CB 39.180 - 82 I N 116.300 - 83 E HN 7.735 - 83 E HA 3.799 - 83 E C 170.400 - 83 E CA 58.720 - 83 E CB 29.770 - 83 E CG 36.370 - 83 E N 118.100 - 84 L HN 7.968 - 84 L HA 4.046 - 84 L C 178.500 - 84 L CA 56.550 - 84 L CB 43.280 - 84 L CG 27.000 - 84 L N 119.400 - 85 D HN 8.143 - 85 D HA 4.648 - 85 D C 175.800 - 85 D CA 53.480 - 85 D CB 41.380 - 85 D N 118.700 - 86 K HN 8.622 - 86 K HA 4.415 - 86 K CA 57.660 - 86 K CB 32.100 - 86 K CG 24.570 - 86 K N 124.500 - 88 Y HN 7.685 - 88 Y HA 4.912 - 88 Y C 176.600 - 88 Y CA 55.370 - 88 Y CB 35.440 - 88 Y N 122.300 - 89 I HN 8.180 - 89 I HA 4.060 - 89 I CA 61.680 - 89 I CB 37.120 - 89 I N 131.400 - 90 K HN 7.514 - 90 K HA 3.891 - 90 K C 178.600 - 90 K CA 59.700 - 90 K CB 31.920 - 90 K N 117.100 - 91 G HN 7.299 - 91 G HA2 3.296 - 91 G HA3 3.837 - 91 G C 177.100 - 91 G CA 47.240 - 91 G N 106.200 - 92 Y HN 7.108 - 92 Y HA 3.885 - 92 Y CA 61.746 - 92 Y CB 37.500 - 92 Y N 118.900 - 93 Y HN 7.144 - 93 Y HA 3.826 - 93 Y CA 62.230 - 93 Y CB 39.360 - 93 Y N 120.600 - 94 R HA 4.258 - 94 R CA 56.840 - 95 R HA 3.473 - 95 R C 177.700 - 95 R CA 61.110 - 96 A HN 8.267 - 96 A HA 3.982 - 96 A C 179.600 - 96 A CA 55.130 - 96 A CB 16.700 - 96 A N 123.800 - 97 A HN 7.898 - 97 A HA 3.842 - 97 A C 172.100 - 97 A CA 54.900 - 97 A CB 19.210 - 97 A N 118.600 - 98 S HN 7.637 - 98 S HA 3.927 - 98 S CA 62.460 - 98 S CB 63.070 - 98 S N 115.300 - 99 N HN 8.316 - 99 N HA 4.547 - 99 N C 168.900 - 99 N CA 55.930 - 99 N CB 36.980 - 99 N N 120.100 - 100 M HN 8.963 - 100 M HA 3.730 - 100 M C 179.400 - 100 M CA 58.750 - 100 M CB 31.930 - 100 M CG 32.900 - 100 M N 121.500 - 101 A HN 7.333 - 101 A HA 3.728 - 101 A C 179.300 - 101 A CA 54.240 - 101 A CB 16.430 - 101 A N 122.500 - 102 L HN 7.186 - 102 L HA 4.102 - 102 L C 177.300 - 102 L CA 54.440 - 102 L CB 43.150 - 102 L CG 26.410 - 102 L N 115.700 - 103 G HN 7.498 - 103 G HA2 2.890 - 103 G HA3 3.744 - 103 G C 174.600 - 103 G CA 44.990 - 103 G N 108.300 - 104 K HN 8.039 - 104 K HA 4.325 - 104 K C 177.300 - 104 K CA 53.020 - 104 K CB 32.310 - 104 K CG 23.610 - 104 K N 123.300 - 105 F HN 6.744 - 105 F HA 4.053 - 105 F CA 61.350 - 105 F CB 39.070 - 105 F N 118.700 - 106 R HN 8.584 - 106 R HA 3.930 - 106 R C 179.500 - 106 R CA 59.810 - 106 R CB 29.090 - 106 R N 118.800 - 107 A HN 7.946 - 107 A HA 3.999 - 107 A C 172.100 - 107 A CA 54.500 - 107 A CB 17.580 - 107 A N 122.600 - 108 A HN 8.106 - 108 A HA 4.191 - 108 A C 178.800 - 108 A CA 54.800 - 108 A CB 18.850 - 108 A N 122.300 - 109 L HN 8.344 - 109 L HA 4.222 - 109 L C 178.500 - 109 L CA 58.480 - 109 L CB 42.010 - 109 L CG 27.200 - 109 L N 119.300 - 110 R HN 7.221 - 110 R HA 4.168 - 110 R C 178.500 - 110 R CA 58.770 - 110 R CB 30.100 - 110 R CG 27.120 - 110 R N 115.400 - 111 D HN 7.030 - 111 D HA 4.735 - 111 D C 179.300 - 111 D CA 56.970 - 111 D CB 41.470 - 111 D N 118.900 - 112 Y HN 8.942 - 112 Y HA 4.422 - 112 Y C 179.100 - 112 Y CA 61.950 - 112 Y CB 38.390 - 112 Y N 120.000 - 113 E HN 8.997 - 113 E HA 3.609 - 113 E C 178.700 - 113 E CA 59.580 - 113 E CB 29.560 - 113 E CG 37.280 - 113 E N 120.200 - 114 T HN 7.523 - 114 T HA 3.673 - 114 T CA 66.540 - 114 T CB 68.480 - 114 T N 116.800 - 115 V HN 7.674 - 115 V HA 3.384 - 115 V C 178.000 - 115 V CA 66.730 - 115 V CB 31.740 - 115 V N 118.900 - 116 V HN 8.350 - 116 V HA 3.597 - 116 V C 177.700 - 116 V CA 64.460 - 116 V CB 31.460 - 116 V N 116.000 - 117 K HN 7.420 - 117 K HA 3.921 - 117 K C 178.700 - 117 K CA 58.640 - 117 K CB 32.420 - 117 K CG 25.460 - 117 K N 118.500 - 119 K HN 8.419 - 119 K HA 4.898 - 119 K CA 52.120 - 119 K CB 31.490 - 119 K CG 24.280 - 119 K N 120.610 - 120 P HA 4.448 - 120 P C 178.000 - 120 P CA 64.250 - 120 P CB 32.000 - 120 P CG 26.700 - 121 H HN 8.422 - 121 H HA 4.765 - 121 H CA 54.220 - 121 H CB 29.610 - 121 H N 114.600 - 122 D HN 7.337 - 122 D HA 4.559 - 122 D C 177.100 - 122 D CA 55.100 - 122 D CB 42.990 - 122 D N 122.600 - 127 M HN 7.799 - 127 M HA 4.192 - 127 M C 179.700 - 127 M CA 58.430 - 127 M CB 32.540 - 127 M CG 31.900 - 127 M N 118.300 - 128 K HN 8.261 - 128 K HA 3.837 - 128 K C 179.500 - 128 K CA 57.680 - 128 K CB 31.180 - 128 K CG 24.740 - 128 K N 119.700 - 129 Y HN 8.127 - 129 Y HA 3.683 - 129 Y C 177.300 - 129 Y CA 61.280 - 129 Y CB 38.560 - 129 Y N 119.700 - 130 Q HN 8.051 - 130 Q HA 3.688 - 130 Q C 179.500 - 130 Q CA 58.800 - 130 Q CB 28.130 - 130 Q CG 34.130 - 130 Q N 118.000 - 131 E HN 8.132 - 131 E HA 3.880 - 131 E C 178.800 - 131 E CA 58.880 - 131 E CB 29.800 - 131 E CG 35.840 - 131 E N 120.400 - 132 C HN 8.245 - 132 C HA 3.914 - 132 C C 176.600 - 132 C CA 63.100 - 132 C CB 27.030 - 132 C N 119.200 - 133 N HN 8.495 - 133 N HA 4.167 - 133 N C 176.600 - 133 N CA 56.120 - 133 N CB 38.510 - 133 N N 117.700 - 134 K HN 7.509 - 134 K HA 3.833 - 134 K C 179.100 - 134 K CA 59.270 - 134 K CB 32.300 - 134 K CG 25.030 - 134 K N 117.300 - 135 I HN 7.359 - 135 I HA 3.557 - 135 I C 178.900 - 135 I CA 64.230 - 135 I CB 38.400 - 135 I N 119.300 - 136 V HN 8.074 - 136 V HA 3.601 - 136 V C 178.300 - 136 V CA 65.510 - 136 V CB 31.940 - 136 V N 119.200 - 137 K HN 7.873 - 137 K HA 4.100 - 137 K C 177.900 - 137 K CA 57.320 - 137 K CB 32.230 - 137 K CG 25.090 - 137 K N 118.200 - 138 Q HN 7.695 - 138 Q HA 4.170 - 138 Q C 176.800 - 138 Q CA 56.610 - 138 Q CB 29.030 - 138 Q CG 33.940 - 138 Q N 118.500 - 139 K HN 7.991 - 139 K HA 4.334 - 139 K C 175.700 - 139 K CA 55.820 - 139 K CB 32.980 - 139 K CG 24.650 - 139 K N 120.900 - 140 A HN 7.850 - 140 A HA 4.108 - 140 A CA 53.710 - 140 A CB 20.030 - 140 A N 130.800 - -S2 -10 0.721559214879 T -11 0.739665602675 D -16 0.77211386212 G -17 0.824553908995 A -18 0.879794862461 L -19 0.880452670673 K -20 0.878275528643 R -21 0.880916303589 A -22 0.892880074639 E -23 0.896044860298 E -24 0.895746915525 L -25 0.901912857263 K -26 0.908631167129 T -27 0.904053523904 Q -28 0.899553995151 A -29 0.896251983038 N -30 0.907719758695 D -31 0.907608158459 Y -32 0.901563723845 F -33 0.889190253676 K -34 0.883651988137 A -35 0.891757691419 K -36 0.896578463492 D -37 0.905620235671 Y -38 0.902083210217 E -39 0.904638612564 N -40 0.904728874739 A -41 0.915526497427 I -42 0.917397993169 K -43 0.917043748043 F -44 0.904363605032 Y -45 0.895439631492 S -46 0.882503068308 Q -47 0.882074122094 A -48 0.877574730486 I -49 0.875030365914 E -50 0.842211014708 L -51 0.818953388128 N -52 0.790495370219 P -53 0.796353819096 S -54 0.81519631711 N -55 0.854973537833 A -56 0.890056212585 I -57 0.903745153634 Y -58 0.906057814051 Y -59 0.897112564267 G -60 0.897465820788 N -61 0.894337337028 R -62 0.897909770578 S -63 0.89582918192 L -64 0.902708888489 A -65 0.890823276292 Y -66 0.876038618799 L -67 0.860706794489 R -68 0.862057720042 T -69 0.873645725405 E -70 0.871355688512 C -71 0.87034870865 Y -72 0.871345979555 G -73 0.879927572084 Y -74 0.88295754825 A -75 0.862212383398 L -77 0.852186847973 D -78 0.874185167754 A -79 0.894758464732 T -80 0.897492588251 R -81 0.902822928813 A -82 0.900262985274 I -83 0.889659701291 E -84 0.813699059447 L -85 0.756169957506 D -86 0.739697248019 K -88 0.82012859299 Y -89 0.843291290623 I -90 0.877894264653 K -91 0.898945050855 G -92 0.90932659162 Y -93 0.906850804686 Y -94 0.893841205921 R -95 0.899711587671 R -96 0.906452361596 A -97 0.925168592988 A -98 0.928915632724 S -99 0.924881024329 N -100 0.908123979934 M -101 0.877370479815 A -102 0.845354600769 L -103 0.839591067997 G -104 0.858012748595 K -105 0.891864980336 F -106 0.897484764133 R -107 0.877554802872 A -108 0.847696098957 A -109 0.84941112386 L -110 0.869767060213 R -111 0.901987215626 D -112 0.912170871792 Y -113 0.919683530149 E -114 0.919413890193 T -115 0.914348802568 V -116 0.901954373263 V -117 0.893645723146 K -119 0.845614853569 K -120 0.816471818569 P -121 0.817242642087 H -122 0.843217092515 D -127 0.895179677633 M -128 0.896212893908 K -129 0.901175619844 Y -130 0.907269503251 Q -131 0.90663239291 E -132 0.905838937756 C -133 0.902330038005 N -134 0.903314780465 K -135 0.895876760324 I -136 0.870235271385 V -137 0.80145174127 K -138 0.738579601623 Q -139 0.694303292999 K -140 0.685337023415 A - -pH -6.00 diff --git a/train_model/shifts/6700.tab b/train_model/shifts/6700.tab deleted file mode 100644 index 50d4ed2..0000000 --- a/train_model/shifts/6700.tab +++ /dev/null @@ -1,916 +0,0 @@ -REMARK 13 S HN 8.420 65.200 30.590 -REMARK 13 S CA 59.304 65.200 30.590 -REMARK 13 S CB 63.684 65.200 30.590 -REMARK 13 S N 118.011 65.200 30.590 -REMARK 14 G HN 8.200 60.040 30.590 -REMARK 14 G CA 45.084 60.040 30.590 -REMARK 14 G N 109.721 60.040 30.590 -REMARK 47 N HN 9.130 49.207 30.590 -REMARK 47 N CA 49.884 49.207 30.590 -REMARK 47 N CB 39.114 49.207 30.590 -REMARK 47 N N 125.911 49.207 30.590 -REMARK 49 K HN 7.780 51.193 30.590 -REMARK 49 K CA 57.714 51.193 30.590 -REMARK 49 K CB 31.714 51.193 30.590 -REMARK 49 K N 117.691 51.193 30.590 -REMARK 50 R HN 7.560 51.503 30.590 -REMARK 50 R CA 56.934 51.503 30.590 -REMARK 50 R CB 31.934 51.503 30.590 -REMARK 50 R N 118.311 51.503 30.590 -REMARK 191 K HN 8.630 51.797 30.590 -REMARK 191 K CA 56.374 51.797 30.590 -REMARK 191 K CB 33.084 51.797 30.590 -REMARK 191 K N 129.131 51.797 30.590 -REMARK 192 M HN 8.110 65.710 30.590 -REMARK 192 M CA 56.484 65.710 30.590 -REMARK 192 M CB 33.454 65.710 30.590 -REMARK 192 M N 131.671 65.710 30.590 - -DATA SEQUENCE AAPESEKDTS ATSGIVPTLQ NIVATVTLGC RLDLKTVALH ARNAEYNPKR -DATA SEQUENCE FAAVIMRIRE PKTTALIFAS GKMVVTGAKS EDDSKLASRK YARIIQKIGF -DATA SEQUENCE AAKFTDFKIQ NIVGSCDVKF PIRLEGLAFS HGTFSSYEPE LFPGLIYRMV -DATA SEQUENCE KPKIVLLIFV SGKIVLTGAK QREEIYQAFE AIYPVLSEFR KM - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 4 E HN 8.620 - 4 E CA 56.744 - 4 E CB 30.244 - 4 E N 121.701 - 5 S HN 8.250 - 5 S CA 58.194 - 5 S CB 64.274 - 5 S N 116.831 - 6 E HN 8.370 - 6 E CA 56.464 - 6 E CB 30.384 - 6 E N 123.551 - 7 K HN 8.170 - 7 K CA 56.134 - 7 K CB 33.454 - 7 K N 122.541 - 8 D HN 8.360 - 8 D CA 53.984 - 8 D CB 41.344 - 8 D N 122.541 - 9 T HN 8.190 - 9 T CA 61.444 - 9 T CB 69.744 - 9 T N 115.771 - 10 S HN 8.420 - 10 S CA 59.014 - 10 S CB 63.934 - 10 S N 119.391 - 11 A HN 8.400 - 11 A CA 52.974 - 11 A CB 19.584 - 11 A N 126.721 - 12 T HN 7.890 - 12 T CA 60.874 - 12 T CB 69.624 - 12 T N 111.431 - 15 I HN 7.950 - 15 I CA 60.834 - 15 I CB 39.154 - 15 I N 123.091 - 16 V HN 8.080 - 16 V CA 58.524 - 16 V CB 34.974 - 16 V N 125.641 - 17 P CA 62.564 - 17 P CB 32.834 - 18 T HN 8.810 - 18 T CA 60.814 - 18 T CB 71.274 - 18 T N 118.231 - 19 L HN 8.930 - 19 L CA 55.934 - 19 L CB 40.884 - 19 L N 126.361 - 20 Q HN 9.130 - 20 Q CA 54.534 - 20 Q CB 32.304 - 20 Q N 120.671 - 21 N HN 7.580 - 21 N CA 54.594 - 21 N CB 43.024 - 21 N N 112.791 - 22 I HN 7.940 - 22 I CA 59.854 - 22 I CB 41.464 - 22 I N 125.431 - 23 V HN 9.270 - 23 V CA 60.484 - 23 V CB 34.044 - 23 V N 128.141 - 24 A HN 9.260 - 24 A CA 50.294 - 24 A CB 25.444 - 24 A N 132.181 - 25 T HN 8.820 - 25 T CA 59.094 - 25 T CB 71.734 - 25 T N 110.371 - 26 V HN 8.590 - 26 V CA 60.734 - 26 V CB 38.004 - 26 V N 119.141 - 27 T HN 8.360 - 27 T CA 61.134 - 27 T CB 70.154 - 27 T N 122.541 - 28 L HN 8.770 - 28 L CA 55.114 - 28 L CB 42.254 - 28 L N 125.701 - 29 G HN 7.940 - 29 G CA 45.574 - 30 C HN 7.380 - 30 C CA 53.774 - 30 C CB 31.424 - 30 C N 114.661 - 31 R HN 7.990 - 31 R CA 55.124 - 31 R CB 30.784 - 31 R N 118.281 - 32 L HN 8.720 - 32 L CA 52.914 - 32 L CB 45.944 - 32 L N 121.741 - 33 D HN 5.800 - 33 D CA 52.654 - 33 D CB 41.864 - 33 D N 120.971 - 34 L HN 8.580 - 34 L CA 57.484 - 34 L CB 38.854 - 34 L N 127.011 - 35 K HN 8.190 - 35 K CA 59.564 - 35 K CB 32.034 - 35 K N 118.261 - 36 T HN 7.460 - 36 T CA 66.804 - 36 T CB 68.474 - 36 T N 117.251 - 37 V HN 7.760 - 37 V CA 66.844 - 37 V CB 31.834 - 37 V N 121.321 - 38 A HN 8.010 - 38 A CA 54.274 - 38 A CB 19.044 - 38 A N 118.351 - 39 L HN 7.660 - 39 L CA 56.564 - 39 L CB 43.244 - 39 L N 116.771 - 40 H HN 7.380 - 40 H CA 56.934 - 40 H CB 32.514 - 40 H N 114.661 - 41 A HN 8.020 - 41 A CA 51.394 - 41 A CB 20.104 - 41 A N 123.991 - 42 R HN 8.540 - 42 R CA 56.874 - 42 R CB 30.604 - 42 R N 123.281 - 43 N HN 8.890 - 43 N CA 53.284 - 43 N CB 37.794 - 43 N N 117.331 - 44 A HN 7.900 - 44 A CA 50.814 - 44 A CB 22.874 - 44 A N 121.821 - 45 E HN 9.110 - 45 E CA 54.954 - 45 E CB 33.474 - 45 E N 121.331 - 46 Y HN 8.920 - 46 Y CA 55.794 - 46 Y CB 41.384 - 46 Y N 123.851 - 48 P CA 63.444 - 48 P CB 31.544 - 51 F HN 7.810 - 51 F CA 56.974 - 51 F CB 41.464 - 51 F N 115.611 - 52 A HN 8.520 - 52 A CA 51.804 - 52 A CB 17.624 - 52 A N 131.791 - 53 A HN 7.410 - 53 A CA 51.214 - 53 A CB 21.074 - 53 A N 120.461 - 54 V HN 8.460 - 54 V CA 61.524 - 54 V CB 33.594 - 54 V N 121.471 - 55 I HN 8.850 - 55 I CA 60.024 - 55 I CB 39.614 - 55 I N 127.901 - 56 M HN 9.450 - 56 M CA 54.044 - 56 M CB 38.154 - 56 M N 128.401 - 57 R HN 7.750 - 57 R CA 55.614 - 57 R CB 34.514 - 57 R N 119.281 - 58 I HN 7.330 - 58 I CA 59.794 - 58 I CB 41.704 - 58 I N 117.431 - 59 R HN 8.500 - 59 R CA 57.734 - 59 R CB 31.444 - 59 R N 120.841 - 60 E HN 7.250 - 60 E CA 52.584 - 60 E CB 33.104 - 60 E N 116.801 - 61 P CA 62.414 - 61 P CB 34.134 - 62 K HN 8.600 - 62 K CA 58.344 - 62 K CB 31.594 - 62 K N 126.971 - 63 T HN 7.760 - 63 T CA 61.294 - 63 T CB 76.824 - 63 T N 120.931 - 64 T HN 8.630 - 64 T CA 62.314 - 64 T CB 72.114 - 64 T N 116.051 - 65 A HN 9.400 - 65 A CA 49.064 - 65 A CB 20.494 - 65 A N 128.741 - 66 L HN 9.130 - 66 L CA 55.914 - 66 L CB 40.774 - 66 L N 120.671 - 67 I HN 8.900 - 67 I CA 60.214 - 67 I CB 40.254 - 67 I N 123.701 - 68 F HN 8.390 - 68 F CA 57.304 - 68 F CB 40.694 - 68 F N 124.381 - 69 A HN 9.500 - 69 A CA 54.844 - 69 A CB 18.944 - 69 A N 125.381 - 70 S HN 7.830 - 70 S CA 58.014 - 70 S CB 64.464 - 70 S N 109.001 - 71 G HN 8.380 - 71 G CA 44.644 - 71 G N 111.421 - 72 K HN 7.290 - 72 K CA 56.114 - 72 K CB 33.154 - 72 K N 121.281 - 73 M HN 8.890 - 73 M CA 53.634 - 73 M CB 38.224 - 73 M N 123.701 - 74 V HN 9.050 - 74 V CA 60.154 - 74 V CB 35.104 - 74 V N 126.281 - 75 V HN 9.370 - 75 V CA 61.304 - 75 V CB 35.424 - 75 V N 127.091 - 76 T HN 9.620 - 76 T CA 58.284 - 76 T CB 71.764 - 76 T N 125.751 - 77 G HN 8.430 - 77 G CA 44.824 - 77 G N 113.761 - 78 A HN 6.950 - 78 A CA 51.074 - 78 A CB 20.274 - 78 A N 121.081 - 79 K HN 9.380 - 79 K CA 55.164 - 79 K CB 33.064 - 79 K N 115.651 - 80 S HN 7.340 - 80 S CA 56.224 - 80 S CB 67.334 - 80 S N 109.451 - 81 E HN 8.750 - 81 E CB 30.204 - 81 E N 123.861 - 82 D HN 7.950 - 82 D CA 57.094 - 82 D CB 40.164 - 82 D N 122.351 - 83 D HN 7.950 - 83 D CA 56.784 - 83 D CB 39.974 - 83 D N 122.351 - 84 S HN 8.080 - 84 S CA 62.034 - 84 S CB 63.854 - 84 S N 116.611 - 85 K HN 7.830 - 85 K CA 59.984 - 85 K CB 32.574 - 85 K N 123.611 - 86 L HN 8.010 - 86 L CA 57.874 - 86 L CB 42.574 - 86 L N 120.621 - 87 A HN 8.680 - 87 A CA 55.034 - 87 A CB 19.464 - 87 A N 119.831 - 88 S HN 8.100 - 88 S CA 64.074 - 88 S CB 63.744 - 88 S N 112.661 - 89 R HN 8.070 - 89 R CA 59.434 - 89 R CB 30.304 - 89 R N 122.151 - 90 K HN 8.470 - 90 K CB 31.864 - 90 K N 118.781 - 91 Y HN 8.470 - 91 Y CB 39.364 - 91 Y N 118.781 - 92 A HN 7.960 - 92 A CA 55.494 - 92 A CB 18.474 - 92 A N 119.661 - 93 R HN 7.900 - 93 R CA 58.274 - 93 R CB 30.144 - 93 R N 118.111 - 94 I HN 7.890 - 94 I CA 65.754 - 94 I CB 38.564 - 94 I N 121.821 - 95 I HN 7.620 - 95 I CB 36.894 - 95 I N 119.031 - 96 Q HN 8.360 - 96 Q CA 58.114 - 96 Q CB 29.034 - 96 Q N 120.481 - 97 K HN 8.420 - 97 K CA 58.704 - 97 K CB 32.384 - 97 K N 120.891 - 98 I HN 7.660 - 98 I CA 63.134 - 98 I CB 38.684 - 98 I N 118.141 - 99 G HN 7.580 - 99 G CA 43.874 - 100 F HN 7.110 - 100 F CA 57.354 - 100 F CB 40.844 - 100 F N 118.931 - 101 A HN 9.060 - 101 A CA 51.074 - 101 A CB 16.634 - 101 A N 131.291 - 102 A HN 7.860 - 102 A CA 50.784 - 102 A CB 22.084 - 102 A N 124.601 - 103 K HN 9.250 - 103 K CA 54.684 - 103 K CB 35.994 - 103 K N 124.251 - 104 F HN 8.540 - 104 F CA 57.384 - 104 F CB 39.304 - 104 F N 122.321 - 105 T HN 7.450 - 105 T CA 60.674 - 105 T CB 71.574 - 105 T N 120.591 - 106 D HN 8.520 - 106 D CA 54.144 - 106 D CB 40.094 - 106 D N 120.221 - 107 F HN 7.970 - 107 F CA 58.824 - 107 F CB 39.754 - 107 F N 119.381 - 108 K HN 8.350 - 108 K CA 54.944 - 108 K CB 36.224 - 108 K N 130.101 - 109 I HN 8.480 - 109 I CA 62.264 - 109 I CB 36.944 - 109 I N 125.311 - 110 Q HN 8.990 - 110 Q CA 54.654 - 110 Q CB 31.394 - 110 Q N 125.861 - 111 N HN 7.650 - 111 N CA 54.144 - 111 N CB 41.824 - 111 N N 115.211 - 112 I HN 8.280 - 112 I CA 60.874 - 112 I CB 41.234 - 112 I N 128.431 - 113 V HN 8.710 - 113 V CA 59.474 - 113 V CB 35.014 - 113 V N 124.601 - 114 G HN 9.540 - 114 G CA 42.774 - 114 G N 113.991 - 115 S HN 9.240 - 115 S CA 56.924 - 115 S CB 67.404 - 115 S N 115.121 - 116 C HN 8.920 - 116 C CA 56.534 - 116 C CB 30.964 - 116 C N 117.161 - 117 D HN 8.170 - 117 D CA 52.024 - 117 D CB 42.794 - 117 D N 122.541 - 118 V HN 8.520 - 118 V CA 61.944 - 118 V CB 31.954 - 118 V N 117.671 - 119 K HN 8.630 - 119 K CA 57.284 - 119 K CB 29.134 - 119 K N 112.451 - 120 F HN 7.110 - 120 F CA 54.094 - 120 F CB 38.814 - 120 F N 115.821 - 121 P CA 60.934 - 121 P CB 32.394 - 122 I HN 8.360 - 122 I CA 60.004 - 122 I CB 41.604 - 122 I N 120.481 - 123 R HN 9.080 - 123 R CA 54.644 - 123 R CB 29.074 - 123 R N 126.691 - 124 L HN 7.790 - 124 L CA 57.624 - 124 L CB 40.724 - 124 L N 126.851 - 125 E HN 9.250 - 125 E CA 59.514 - 125 E CB 28.664 - 125 E N 116.851 - 126 G HN 7.360 - 126 G CA 46.204 - 127 L HN 7.140 - 127 L CA 57.904 - 127 L CB 42.004 - 127 L N 127.781 - 128 A HN 8.190 - 128 A CA 54.004 - 128 A CB 18.634 - 128 A N 119.861 - 129 F HN 7.440 - 129 F CA 59.784 - 129 F CB 39.564 - 129 F N 115.361 - 130 S HN 7.990 - 130 S CA 60.954 - 130 S CB 64.554 - 130 S N 114.881 - 131 H HN 8.420 - 131 H CA 54.944 - 131 H CB 30.094 - 131 H N 122.451 - 132 G HN 7.610 - 132 G CA 47.304 - 132 G N 112.531 - 133 T HN 6.930 - 133 T CA 68.584 - 133 T CB 64.424 - 133 T N 117.031 - 134 F HN 6.930 - 134 F CA 56.784 - 134 F CB 41.054 - 134 F N 117.031 - 135 S HN 7.270 - 135 S CA 58.194 - 135 S CB 67.704 - 135 S N 113.041 - 136 S HN 9.140 - 136 S CA 57.494 - 136 S CB 65.524 - 136 S N 117.951 - 137 Y HN 9.200 - 137 Y CA 56.074 - 137 Y CB 39.694 - 137 Y N 127.881 - 138 E HN 9.600 - 138 E CA 52.604 - 138 E CB 30.584 - 138 E N 130.021 - 139 P CA 63.774 - 139 P CB 31.474 - 140 E HN 8.730 - 140 E CA 58.074 - 140 E CB 29.204 - 140 E N 118.481 - 141 L HN 7.960 - 141 L CA 55.434 - 141 L CB 44.594 - 141 L N 119.661 - 142 F HN 8.020 - 142 F CA 54.764 - 142 F CB 42.304 - 142 F N 119.471 - 143 P CA 63.964 - 143 P CB 32.194 - 144 G HN 5.990 - 144 G CA 42.654 - 145 L HN 9.030 - 145 L CA 54.624 - 145 L CB 46.104 - 145 L N 124.391 - 146 I HN 8.860 - 146 I CA 60.224 - 146 I CB 39.224 - 146 I N 127.901 - 147 Y HN 9.850 - 147 Y CA 56.344 - 147 Y CB 42.414 - 147 Y N 108.861 - 148 R HN 8.960 - 148 R CA 55.494 - 148 R CB 29.814 - 148 R N 130.451 - 149 M HN 8.340 - 149 M CA 56.114 - 149 M CB 35.024 - 149 M N 125.571 - 150 V HN 8.040 - 150 V CA 64.364 - 150 V CB 33.334 - 150 V N 122.651 - 151 K HN 7.240 - 151 K CA 53.584 - 151 K CB 35.474 - 151 K N 120.301 - 152 P CA 62.984 - 152 P CB 34.214 - 153 K HN 8.210 - 153 K CA 55.694 - 153 K CB 31.034 - 153 K N 120.711 - 154 I HN 7.560 - 154 I CA 57.064 - 154 I CB 41.614 - 154 I N 128.781 - 155 V HN 8.580 - 155 V CA 61.524 - 155 V CB 33.684 - 155 V N 126.181 - 156 L HN 9.810 - 156 L CA 54.124 - 156 L CB 44.044 - 156 L N 128.151 - 157 L HN 9.550 - 157 L CA 57.104 - 157 L CB 43.344 - 157 L N 122.651 - 158 I HN 9.190 - 158 I CA 61.234 - 158 I N 124.731 - 159 F HN 8.730 - 159 F CA 57.024 - 159 F CB 40.244 - 159 F N 119.841 - 160 V HN 9.550 - 160 V CA 64.844 - 160 V CB 32.644 - 160 V N 122.651 - 161 S HN 7.560 - 161 S CA 58.174 - 161 S CB 64.724 - 161 S N 110.221 - 162 G HN 8.180 - 162 G CA 44.594 - 162 G N 111.741 - 163 K HN 7.280 - 163 K CA 56.524 - 163 K CB 32.954 - 163 K N 120.481 - 164 I HN 8.860 - 164 I CA 58.574 - 164 I CB 41.054 - 164 I N 120.741 - 165 V HN 9.490 - 165 V CA 61.114 - 165 V CB 35.314 - 165 V N 127.001 - 166 L HN 9.330 - 166 L CA 55.584 - 166 L CB 44.634 - 166 L N 126.961 - 167 T HN 9.280 - 167 T CA 59.914 - 167 T CB 71.634 - 167 T N 116.501 - 168 G HN 8.580 - 168 G CA 43.814 - 168 G N 113.671 - 169 A HN 7.020 - 169 A CA 51.774 - 169 A CB 21.924 - 169 A N 121.711 - 170 K HN 8.990 - 170 K CA 55.044 - 170 K CB 33.764 - 170 K N 116.691 - 171 Q HN 7.480 - 171 Q CA 53.874 - 171 Q CB 32.684 - 171 Q N 115.681 - 172 R HN 9.710 - 172 R CA 60.104 - 172 R CB 30.834 - 172 R N 125.701 - 173 E HN 9.430 - 173 E CA 59.974 - 173 E CB 29.064 - 173 E N 119.221 - 174 E HN 7.510 - 174 E CA 58.734 - 174 E CB 30.894 - 174 E N 116.721 - 175 I HN 7.080 - 175 I CA 62.274 - 175 I CB 36.004 - 175 I N 117.471 - 176 Y HN 6.800 - 176 Y CA 59.114 - 176 Y CB 36.424 - 176 Y N 119.281 - 177 Q HN 8.550 - 177 Q CA 58.344 - 177 Q CB 28.934 - 177 Q N 119.421 - 178 A HN 8.170 - 178 A CA 54.634 - 178 A CB 20.654 - 178 A N 122.541 - 179 F HN 8.030 - 179 F CA 60.824 - 179 F CB 39.054 - 179 F N 117.321 - 180 E HN 8.160 - 180 E CA 58.884 - 180 E CB 29.634 - 180 E N 118.121 - 181 A HN 7.570 - 181 A CA 53.884 - 181 A CB 18.994 - 181 A N 118.781 - 182 I HN 7.860 - 182 I CA 57.604 - 182 I CB 40.174 - 182 I N 117.251 - 183 Y HN 8.050 - 183 Y CA 63.864 - 183 Y CB 35.254 - 183 Y N 126.651 - 184 P CA 65.024 - 184 P CB 31.874 - 185 V HN 6.970 - 185 V CA 65.174 - 185 V CB 31.964 - 185 V N 119.431 - 186 L HN 7.850 - 186 L CA 57.804 - 186 L CB 40.154 - 186 L N 117.401 - 187 S HN 7.810 - 187 S CA 60.874 - 187 S CB 63.104 - 187 S N 109.331 - 188 E HN 7.470 - 188 E CA 58.124 - 188 E CB 29.224 - 188 E N 122.651 - 189 F HN 7.410 - 189 F CA 57.984 - 189 F CB 38.304 - 189 F N 116.601 - 190 R HN 6.910 - 190 R CA 56.244 - 190 R CB 31.534 - 190 R N 121.641 - -S2 -4 0.461913511975 E -5 0.453323912187 S -6 0.515949434729 E -7 0.586049251582 K -8 0.686914652118 D -9 0.55900646164 T -10 0.482556501244 S -11 0.446833023769 A -12 0.52743623641 T -15 0.673766286513 I -16 0.785744272277 V -17 0.799506493636 P -18 0.815244084861 T -19 0.822843309569 L -20 0.858975609836 Q -21 0.883428643542 N -22 0.901152027565 I -23 0.911813108426 V -24 0.921394728811 A -25 0.910044742717 T -26 0.875098380221 V -27 0.768600710547 T -28 0.765343558492 L -29 0.784131378511 G -30 0.893055654595 C -31 0.900134935019 R -32 0.906113506361 L -33 0.900481550854 D -34 0.911212375501 L -35 0.91755752215 K -36 0.924088888211 T -37 0.90675948122 V -38 0.887856876455 A -39 0.866136808815 L -40 0.847762035334 H -41 0.77273591158 A -42 0.75215965732 R -43 0.761888790811 N -44 0.842861580746 A -45 0.876622632804 E -46 0.871028941321 Y -48 0.789472003988 P -51 0.809810629846 F -52 0.816672255264 A -53 0.830601838622 A -54 0.849265241363 V -55 0.871538567332 I -56 0.892750113423 M -57 0.888355140038 R -58 0.884923761101 I -59 0.871136611312 R -60 0.873265134041 E -61 0.874092033533 P -62 0.873746703747 K -63 0.880239315519 T -64 0.86820195401 T -65 0.87001405505 A -66 0.817994116948 L -67 0.805413266459 I -68 0.774791502218 F -69 0.782078364343 A -70 0.728681747115 S -71 0.74065385412 G -72 0.773772164883 K -73 0.868591220096 M -74 0.909778734618 V -75 0.913911698424 V -76 0.906221696248 T -77 0.87184131491 G -78 0.870850657189 A -79 0.872736619477 K -80 0.905495218661 S -81 0.913761695526 E -82 0.921406381044 D -83 0.916371691692 D -84 0.90380286597 S -85 0.888909474295 K -86 0.886735836895 L -87 0.894054302239 A -88 0.906694005459 S -89 0.90197101246 R -90 0.898075061751 K -91 0.883270340333 Y -92 0.881540071866 A -93 0.880946659735 R -94 0.89150121483 I -95 0.888873807786 I -96 0.863964336305 Q -97 0.834954254733 K -98 0.812034243061 I -99 0.816394546893 G -100 0.829896883242 F -101 0.858849621807 A -102 0.86283103721 A -103 0.860484146857 K -104 0.827281032423 F -105 0.810172365683 T -106 0.799755700059 D -107 0.808738354029 F -108 0.829113569286 K -109 0.837662697976 I -110 0.844770019959 Q -111 0.852034846276 N -112 0.873590748456 I -113 0.900235823315 V -114 0.909853684574 G -115 0.904061762807 S -116 0.877993640308 C -117 0.859355863744 D -118 0.851114134353 V -119 0.870605029228 K -120 0.882968435896 F -121 0.888794221767 P -122 0.87930564358 I -123 0.882743757019 R -124 0.886696603144 L -125 0.895071549697 E -126 0.881851137183 G -127 0.87333487538 L -128 0.854850720299 A -129 0.8385088754 F -130 0.834120338987 S -131 0.862309790363 H -132 0.908205122732 G -133 0.940687326896 T -134 0.917797891316 F -135 0.891773516163 S -136 0.870121764141 S -137 0.864434353166 Y -138 0.854122892818 E -139 0.819493536636 P -140 0.806667845452 E -141 0.779759007351 L -142 0.808796615858 F -143 0.829527205936 P -144 0.879430290758 G -145 0.892713270623 L -146 0.897672196713 I -147 0.895504944341 Y -148 0.869117707505 R -149 0.853582520419 M -150 0.841151830794 V -151 0.841915340043 K -152 0.855577871033 P -153 0.86917357671 K -154 0.893854206759 I -155 0.877978545809 V -156 0.857479204462 L -157 0.819266208355 L -158 0.810059850581 I -159 0.809736235292 F -160 0.819800650685 V -161 0.778112824242 S -162 0.769528920101 G -163 0.784835655131 K -164 0.848111597904 I -165 0.874216974912 V -166 0.86779834496 L -167 0.866962016285 T -168 0.860720413508 G -169 0.873413100876 A -170 0.883344640765 K -171 0.907826561618 Q -172 0.919010084462 R -173 0.918973677996 E -174 0.906194878589 E -175 0.891027869868 I -176 0.879201574411 Y -177 0.8710266395 Q -178 0.870903210488 A -179 0.866294076205 F -180 0.869364373183 E -181 0.886710765972 A -182 0.91142801848 I -183 0.928921646154 Y -184 0.909120351104 P -185 0.898480232535 V -186 0.889229384431 L -187 0.883053097827 S -188 0.852408089846 E -189 0.810992764949 F -190 0.790034158266 R - -pH -7.00 diff --git a/train_model/shifts/6711.tab b/train_model/shifts/6711.tab deleted file mode 100644 index 69a8a02..0000000 --- a/train_model/shifts/6711.tab +++ /dev/null @@ -1,1155 +0,0 @@ -REMARK 97 G HN 8.570 117.570 70.381 -REMARK 97 G HA2 3.960 117.570 70.381 -REMARK 97 G HA3 3.960 117.570 70.381 -REMARK 97 G C 174.180 117.570 70.381 -REMARK 97 G CA 44.880 117.570 70.381 -REMARK 97 G N 109.907 117.570 70.381 -REMARK 98 D HN 7.950 144.787 70.381 -REMARK 98 D HA 4.610 144.787 70.381 -REMARK 98 D C 175.830 144.787 70.381 -REMARK 98 D CA 53.960 144.787 70.381 -REMARK 98 D CB 41.000 144.787 70.381 -REMARK 98 D N 121.257 144.787 70.381 -REMARK 99 D HN 8.300 155.280 70.381 -REMARK 99 D C 174.750 155.280 70.381 -REMARK 99 D CA 52.990 155.280 70.381 -REMARK 99 D CB 41.000 155.280 70.381 -REMARK 99 D N 121.947 155.280 70.381 -REMARK 100 P HA 4.320 148.023 70.381 -REMARK 100 P C 177.040 148.023 70.381 -REMARK 100 P CA 63.500 148.023 70.381 -REMARK 100 P CB 31.700 148.023 70.381 -REMARK 100 P CG 27.100 148.023 70.381 -REMARK 101 M HN 8.290 154.067 70.381 -REMARK 101 M HA 4.350 154.067 70.381 -REMARK 101 M C 176.600 154.067 70.381 -REMARK 101 M CA 55.140 154.067 70.381 -REMARK 101 M CB 32.000 154.067 70.381 -REMARK 101 M CG 32.200 154.067 70.381 -REMARK 101 M N 118.917 154.067 70.381 -REMARK 102 G HN 8.160 155.070 70.381 -REMARK 102 G HA2 3.810 155.070 70.381 -REMARK 102 G HA3 3.810 155.070 70.381 -REMARK 102 G C 173.970 155.070 70.381 -REMARK 102 G CA 45.340 155.070 70.381 -REMARK 102 G N 109.547 155.070 70.381 -REMARK 103 Y HN 7.670 157.893 70.381 -REMARK 103 Y HA 4.510 157.893 70.381 -REMARK 103 Y C 175.880 157.893 70.381 -REMARK 103 Y CA 57.610 157.893 70.381 -REMARK 103 Y CB 38.640 157.893 70.381 -REMARK 103 Y N 119.467 157.893 70.381 -REMARK 104 E HN 8.630 161.983 70.381 -REMARK 104 E HA 4.240 161.983 70.381 -REMARK 104 E C 177.030 161.983 70.381 -REMARK 104 E CA 56.800 161.983 70.381 -REMARK 104 E CB 30.100 161.983 70.381 -REMARK 104 E CG 36.400 161.983 70.381 -REMARK 104 E N 122.967 161.983 70.381 -REMARK 105 S HN 8.400 161.673 70.381 -REMARK 105 S HA 4.320 161.673 70.381 -REMARK 105 S C 174.930 161.673 70.381 -REMARK 105 S CA 56.700 161.673 70.381 -REMARK 105 S CB 63.500 161.673 70.381 -REMARK 105 S N 117.077 161.673 70.381 -REMARK 106 S HN 8.220 155.993 70.381 -REMARK 106 S HA 4.410 155.993 70.381 -REMARK 106 S C 174.260 155.993 70.381 -REMARK 106 S CA 58.170 155.993 70.381 -REMARK 106 S CB 63.280 155.993 70.381 -REMARK 106 S N 117.147 155.993 70.381 -REMARK 107 A HN 7.870 133.767 70.381 -REMARK 107 A HA 4.250 133.767 70.381 -REMARK 107 A C 177.420 133.767 70.381 -REMARK 107 A CA 52.410 133.767 70.381 -REMARK 107 A CB 19.150 133.767 70.381 -REMARK 107 A N 126.257 133.767 70.381 -REMARK 131 N HN 8.495 134.633 70.381 -REMARK 131 N HA 4.620 134.633 70.381 -REMARK 131 N C 174.780 134.633 70.381 -REMARK 131 N CA 52.180 134.633 70.381 -REMARK 131 N CB 39.500 134.633 70.381 -REMARK 131 N N 119.147 134.633 70.381 -REMARK 132 D HN 8.510 139.737 70.381 -REMARK 132 D HA 4.400 139.737 70.381 -REMARK 132 D C 176.650 139.737 70.381 -REMARK 132 D CA 54.400 139.737 70.381 -REMARK 132 D CB 40.700 139.737 70.381 -REMARK 132 D N 121.287 139.737 70.381 -REMARK 133 E HN 8.370 135.440 70.381 -REMARK 133 E HA 4.130 135.440 70.381 -REMARK 133 E C 176.640 135.440 70.381 -REMARK 133 E CA 57.500 135.440 70.381 -REMARK 133 E CB 29.690 135.440 70.381 -REMARK 133 E CG 36.300 135.440 70.381 -REMARK 133 E N 120.497 135.440 70.381 - -DATA SEQUENCE MAGTALKRLM AEYKQLTLNP PEGIVAGPMN EENFFEWEAL IMGPEDTCFE -DATA SEQUENCE FGVFPAILSF PLDYPLSPPK MRFTCEMFHP NIYPDGRVCI SILHAPGDDP -DATA SEQUENCE MGYESSAERW SPVQSVEKIL LSVVSMLAEP NDESGANVDA SKMWRDDREQ -DATA SEQUENCE FYKIAKQIVQ KSLGL -DATA SEQUENCE FYKIAKQIVQ KSLGL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 G HA2 4.100 - 3 G HA3 4.100 - 3 G C 175.340 - 3 G CA 45.340 - 4 T HN 8.070 - 4 T HA 4.390 - 4 T C 176.460 - 4 T CA 64.950 - 4 T CB 68.960 - 4 T N 115.867 - 5 A HN 8.420 - 5 A HA 4.320 - 5 A C 179.070 - 5 A CA 56.040 - 5 A CB 20.320 - 5 A N 126.587 - 6 L HN 8.430 - 6 L HA 3.790 - 6 L C 178.270 - 6 L CA 57.880 - 6 L CB 42.190 - 6 L CG 26.830 - 6 L N 118.067 - 7 K HN 7.850 - 7 K HA 3.870 - 7 K C 179.770 - 7 K CA 59.630 - 7 K CB 32.650 - 7 K CG 25.400 - 7 K N 117.457 - 8 R HN 7.880 - 8 R HA 4.360 - 8 R C 177.810 - 8 R CA 58.230 - 8 R CB 29.360 - 8 R CG 29.580 - 8 R N 120.777 - 9 L HN 8.760 - 9 L HA 4.060 - 9 L C 179.790 - 9 L CA 58.520 - 9 L CB 43.160 - 9 L CG 27.030 - 9 L N 121.637 - 10 M HN 8.610 - 10 M HA 4.040 - 10 M C 178.850 - 10 M CA 59.640 - 10 M CB 32.510 - 10 M CG 31.290 - 10 M N 118.297 - 11 A HN 7.800 - 11 A HA 4.230 - 11 A C 181.360 - 11 A CA 55.190 - 11 A CB 18.020 - 11 A N 123.737 - 12 E HN 8.990 - 12 E HA 4.230 - 12 E C 179.460 - 12 E CA 61.270 - 12 E CB 30.650 - 12 E CG 38.980 - 12 E N 120.087 - 13 Y HN 8.890 - 13 Y HA 4.450 - 13 Y C 177.520 - 13 Y CA 60.260 - 13 Y CB 38.210 - 13 Y N 120.107 - 14 K HN 8.230 - 14 K HA 3.730 - 14 K C 178.780 - 14 K CA 59.210 - 14 K CB 32.110 - 14 K CG 24.670 - 14 K N 120.797 - 15 Q HN 7.850 - 15 Q HA 4.030 - 15 Q C 178.330 - 15 Q CA 58.900 - 15 Q CB 28.320 - 15 Q CG 33.370 - 15 Q N 118.167 - 16 L HN 8.180 - 16 L HA 4.090 - 16 L C 178.200 - 16 L CA 57.270 - 16 L CB 42.870 - 16 L CG 27.300 - 16 L N 120.517 - 17 T HN 7.730 - 17 T HA 3.960 - 17 T C 176.310 - 17 T CA 64.420 - 17 T CB 69.160 - 17 T N 110.377 - 18 L HN 7.610 - 18 L HA 4.190 - 18 L C 177.450 - 18 L CA 56.510 - 18 L CB 43.090 - 18 L CG 26.650 - 18 L N 121.847 - 19 N HN 7.610 - 19 N C 180.370 - 19 N CA 50.700 - 19 N CB 39.510 - 19 N N 115.307 - 21 P HA 4.590 - 21 P C 176.270 - 21 P CA 61.550 - 21 P CB 31.830 - 21 P CG 27.180 - 22 E HN 8.560 - 22 E HA 4.100 - 22 E C 177.610 - 22 E CA 57.300 - 22 E CB 29.540 - 22 E CG 36.080 - 22 E N 122.227 - 23 G HN 8.570 - 23 G HA2 4.220 - 23 G HA3 3.760 - 23 G C 173.130 - 23 G CA 45.120 - 23 G N 110.917 - 24 I HN 7.330 - 24 I HA 4.890 - 24 I C 174.760 - 24 I CA 59.740 - 24 I CB 42.540 - 24 I N 117.427 - 25 V HN 8.250 - 25 V HA 4.320 - 25 V C 174.870 - 25 V CA 61.660 - 25 V CB 35.100 - 25 V N 125.697 - 26 A HN 8.520 - 26 A HA 5.450 - 26 A C 176.500 - 26 A CA 51.440 - 26 A CB 22.800 - 26 A N 127.117 - 27 G HN 8.180 - 27 G HA2 3.630 - 27 G HA3 3.630 - 27 G CA 44.990 - 27 G N 106.177 - 28 P HA 4.030 - 28 P C 176.820 - 28 P CA 62.090 - 28 P CB 31.610 - 28 P CG 25.800 - 29 M HN 8.340 - 29 M HA 4.500 - 29 M C 176.030 - 29 M CA 55.600 - 29 M CB 32.550 - 29 M CG 32.970 - 29 M N 123.957 - 30 N HN 8.560 - 30 N HA 4.560 - 30 N C 175.120 - 30 N CA 52.260 - 30 N CB 40.220 - 30 N N 125.847 - 31 E HN 8.780 - 31 E HA 3.530 - 31 E C 175.810 - 31 E CA 58.480 - 31 E CB 29.190 - 31 E CG 36.580 - 31 E N 121.047 - 32 E HN 8.230 - 32 E HA 4.280 - 32 E C 176.300 - 32 E CA 57.060 - 32 E CB 30.180 - 32 E CG 36.390 - 32 E N 116.607 - 33 N HN 7.930 - 33 N HA 5.230 - 33 N C 174.830 - 33 N CA 51.310 - 33 N CB 38.140 - 33 N N 117.197 - 34 F HN 9.430 - 34 F HA 3.930 - 34 F C 174.780 - 34 F CA 59.920 - 34 F CB 39.560 - 34 F N 124.477 - 35 F HN 8.150 - 35 F HA 4.360 - 35 F C 174.870 - 35 F CA 59.250 - 35 F CB 38.070 - 35 F N 113.617 - 36 E HN 7.030 - 36 E HA 5.480 - 36 E C 174.990 - 36 E CA 55.210 - 36 E CB 31.920 - 36 E CG 35.480 - 36 E N 119.347 - 37 W HN 9.950 - 37 W HA 5.330 - 37 W C 175.150 - 37 W CA 54.790 - 37 W CB 31.900 - 37 W N 127.017 - 38 E HN 8.640 - 38 E HA 5.240 - 38 E C 174.900 - 38 E CA 54.390 - 38 E CB 32.710 - 38 E CG 36.410 - 38 E N 119.727 - 39 A HN 8.960 - 39 A HA 5.450 - 39 A C 175.140 - 39 A CA 49.940 - 39 A CB 22.910 - 39 A N 124.847 - 40 L HN 9.050 - 40 L HA 4.700 - 40 L C 175.160 - 40 L CA 54.190 - 40 L CB 44.510 - 40 L CG 26.800 - 40 L N 122.997 - 41 I HN 8.260 - 41 I HA 4.510 - 41 I C 174.700 - 41 I CA 59.430 - 41 I CB 40.230 - 41 I N 124.767 - 42 M HN 8.360 - 42 M HA 4.950 - 42 M C 177.470 - 42 M CA 53.840 - 42 M CB 32.460 - 42 M CG 32.730 - 42 M N 126.507 - 43 G HN 8.710 - 43 G HA2 3.990 - 43 G HA3 3.990 - 43 G CA 43.160 - 43 G N 109.967 - 44 P HA 4.410 - 44 P C 176.480 - 44 P CA 62.570 - 44 P CB 31.510 - 44 P CG 27.090 - 45 E HN 8.680 - 45 E HA 3.760 - 45 E C 175.700 - 45 E CA 57.090 - 45 E CB 30.180 - 45 E CG 36.220 - 45 E N 124.157 - 46 D HN 8.910 - 46 D HA 4.270 - 46 D C 175.150 - 46 D CA 55.520 - 46 D CB 39.090 - 46 D N 117.897 - 47 T HN 7.200 - 47 T HA 4.960 - 47 T C 176.570 - 47 T CA 60.040 - 47 T CB 74.660 - 47 T N 105.567 - 48 C HN 9.240 - 48 C HA 3.590 - 48 C C 173.820 - 48 C CA 59.210 - 48 C CB 27.270 - 48 C N 117.997 - 49 F HN 7.750 - 49 F HA 3.760 - 49 F C 173.980 - 49 F CA 57.830 - 49 F CB 39.410 - 49 F N 117.997 - 50 E HN 7.300 - 50 E HA 3.320 - 50 E C 174.830 - 50 E CA 57.460 - 50 E CB 29.810 - 50 E CG 34.320 - 50 E N 122.307 - 51 F HN 8.300 - 51 F HA 4.140 - 51 F C 175.510 - 51 F CA 59.680 - 51 F CB 36.260 - 51 F N 114.907 - 52 G HN 7.990 - 52 G HA2 3.650 - 52 G HA3 3.230 - 52 G CA 45.120 - 52 G N 104.387 - 53 V HN 7.140 - 53 V HA 4.000 - 53 V C 174.630 - 53 V CA 62.050 - 53 V CB 33.580 - 53 V N 123.927 - 54 F HN 8.840 - 54 F C 173.590 - 54 F CA 53.120 - 54 F CB 40.820 - 54 F N 127.727 - 55 P HA 5.330 - 55 P C 175.910 - 55 P CA 61.590 - 55 P CB 32.880 - 55 P CG 27.500 - 56 A HN 9.060 - 56 A HA 5.140 - 56 A C 175.800 - 56 A CA 50.010 - 56 A CB 24.320 - 56 A N 122.127 - 57 I HN 8.750 - 57 I HA 5.050 - 57 I C 176.320 - 57 I CA 59.020 - 57 I CB 41.480 - 57 I N 119.217 - 58 L HN 8.940 - 58 L HA 4.940 - 58 L C 173.990 - 58 L CA 53.880 - 58 L CB 45.820 - 58 L CG 28.200 - 58 L N 128.547 - 59 S HN 8.400 - 59 S HA 5.050 - 59 S C 174.400 - 59 S CA 55.910 - 59 S CB 63.490 - 59 S N 118.387 - 60 F HN 9.360 - 60 F C 172.660 - 60 F CA 56.050 - 60 F CB 39.980 - 60 F N 126.937 - 61 P HA 4.690 - 61 P C 176.950 - 61 P CA 61.440 - 61 P CB 32.910 - 61 P CG 27.280 - 62 L HN 8.360 - 62 L HA 3.960 - 62 L C 176.610 - 62 L CA 56.680 - 62 L CB 41.980 - 62 L CG 26.950 - 62 L N 117.657 - 63 D HN 8.200 - 63 D HA 4.690 - 63 D C 176.680 - 63 D CA 51.730 - 63 D CB 39.360 - 63 D N 112.487 - 64 Y HN 7.730 - 64 Y C 173.830 - 64 Y CA 58.350 - 64 Y CB 39.530 - 64 Y N 124.897 - 65 P HA 3.870 - 65 P C 175.440 - 65 P CA 63.400 - 65 P CB 33.260 - 65 P CG 24.620 - 66 L HN 9.570 - 66 L HA 4.140 - 66 L C 177.530 - 66 L CA 57.680 - 66 L CB 41.210 - 66 L CG 27.360 - 66 L N 126.987 - 67 S HN 6.710 - 67 S HA 4.560 - 67 S CA 55.360 - 67 S CB 63.720 - 67 S N 113.167 - 69 P HA 4.420 - 69 P C 175.080 - 69 P CA 61.010 - 69 P CB 31.480 - 69 P CG 26.260 - 70 K HN 7.740 - 70 K HA 4.230 - 70 K C 175.150 - 70 K CA 54.790 - 70 K CB 34.960 - 70 K CG 24.850 - 70 K N 116.597 - 71 M HN 8.710 - 71 M HA 5.240 - 71 M C 173.240 - 71 M CA 54.290 - 71 M CB 36.110 - 71 M CG 33.030 - 71 M N 123.087 - 72 R HN 8.500 - 72 R HA 5.040 - 72 R C 175.300 - 72 R CA 53.620 - 72 R CB 34.080 - 72 R CG 26.690 - 72 R N 126.097 - 73 F HN 9.070 - 73 F HA 4.960 - 73 F C 174.160 - 73 F CA 59.750 - 73 F CB 40.480 - 73 F N 124.497 - 74 T HN 9.040 - 74 T HA 4.500 - 74 T C 174.160 - 74 T CA 61.200 - 74 T CB 67.510 - 74 T N 112.447 - 75 C HN 7.510 - 75 C HA 5.030 - 75 C C 173.070 - 75 C CA 52.940 - 75 C CB 31.620 - 75 C N 116.857 - 76 E HN 8.590 - 76 E HA 4.140 - 76 E C 176.220 - 76 E CA 57.540 - 76 E CB 29.780 - 76 E CG 36.310 - 76 E N 122.827 - 77 M HN 8.320 - 77 M HA 4.680 - 77 M C 174.210 - 77 M CA 52.870 - 77 M CB 36.680 - 77 M CG 32.400 - 77 M N 121.927 - 78 F HN 7.360 - 78 F HA 4.560 - 78 F C 180.820 - 78 F CA 58.250 - 78 F CB 39.710 - 78 F N 121.797 - 79 H HN 8.810 - 79 H C 173.290 - 79 H CA 55.120 - 79 H CB 34.580 - 79 H N 124.837 - 80 P HA 3.960 - 80 P C 176.020 - 80 P CA 65.880 - 80 P CB 33.540 - 80 P CG 25.720 - 81 N HN 11.020 - 81 N HA 5.000 - 81 N C 172.200 - 81 N CA 52.850 - 81 N CB 40.310 - 81 N N 115.267 - 82 I HN 7.490 - 82 I HA 4.590 - 82 I C 176.020 - 82 I CA 59.700 - 82 I CB 40.340 - 82 I N 119.677 - 83 Y HN 9.330 - 83 Y HA 4.630 - 83 Y C 176.850 - 83 Y CA 59.090 - 83 Y CB 38.270 - 83 Y N 126.247 - 84 P HA 4.570 - 84 P C 176.160 - 84 P CA 65.590 - 84 P CB 32.210 - 84 P CG 28.100 - 85 D HN 7.490 - 85 D HA 4.590 - 85 D C 176.700 - 85 D CA 53.240 - 85 D CB 39.980 - 85 D N 113.377 - 86 G HN 8.710 - 86 G HA2 4.900 - 86 G HA3 3.600 - 86 G C 175.800 - 86 G CA 44.500 - 86 G N 109.097 - 87 R HN 8.030 - 87 R HA 4.490 - 87 R C 175.810 - 87 R CA 57.830 - 87 R CB 31.180 - 87 R CG 27.800 - 87 R N 121.837 - 88 V HN 8.180 - 88 V HA 3.870 - 88 V C 175.000 - 88 V CA 63.800 - 88 V CB 33.680 - 88 V N 123.617 - 89 C HN 8.640 - 89 C HA 4.870 - 89 C C 181.680 - 89 C CA 57.950 - 89 C CB 27.110 - 89 C N 131.197 - 90 I HN 6.980 - 90 I HA 4.830 - 90 I C 177.040 - 90 I CA 59.490 - 90 I CB 41.680 - 90 I N 117.197 - 91 S HN 8.820 - 91 S HA 4.300 - 91 S C 176.720 - 91 S CA 59.190 - 91 S CB 62.190 - 91 S N 122.137 - 92 I HN 7.710 - 92 I HA 4.010 - 92 I C 172.810 - 92 I CA 63.640 - 92 I CB 38.920 - 92 I N 118.277 - 93 L HN 7.090 - 93 L HA 4.550 - 93 L C 176.290 - 93 L CA 52.900 - 93 L CB 41.840 - 93 L CG 26.200 - 93 L N 114.147 - 94 H HN 7.940 - 94 H HA 4.720 - 94 H C 174.760 - 94 H CA 55.550 - 94 H CB 31.010 - 94 H N 120.297 - 95 A HN 8.880 - 95 A C 175.540 - 95 A CA 50.140 - 95 A CB 18.520 - 95 A N 129.347 - 96 P HA 4.320 - 96 P C 177.380 - 96 P CA 64.190 - 96 P CB 31.910 - 96 P CG 27.700 - 108 E HN 8.350 - 108 E HA 4.080 - 108 E C 175.880 - 108 E CA 56.750 - 108 E CB 30.270 - 108 E CG 36.100 - 108 E N 121.357 - 109 R HN 8.100 - 109 R HA 4.880 - 109 R C 175.800 - 109 R CA 53.290 - 109 R CB 32.860 - 109 R CG 27.300 - 109 R N 122.227 - 110 W HN 8.720 - 110 W HA 4.210 - 110 W C 176.560 - 110 W CA 59.750 - 110 W CB 29.410 - 110 W N 121.617 - 111 S HN 5.700 - 111 S HA 4.180 - 111 S CA 56.620 - 111 S CB 63.270 - 111 S N 120.007 - 112 P HA 4.270 - 112 P C 175.860 - 112 P CA 64.360 - 112 P CB 32.320 - 112 P CG 27.720 - 113 V HN 6.710 - 113 V HA 4.220 - 113 V C 177.560 - 113 V CA 61.690 - 113 V CB 31.200 - 113 V N 109.967 - 114 Q HN 7.050 - 114 Q HA 4.490 - 114 Q C 172.570 - 114 Q CA 54.270 - 114 Q CB 27.720 - 114 Q CG 31.080 - 114 Q N 119.647 - 115 S HN 6.720 - 115 S HA 4.940 - 115 S C 174.360 - 115 S CA 55.980 - 115 S CB 66.220 - 115 S N 108.237 - 116 V HN 10.350 - 116 V HA 3.560 - 116 V C 177.840 - 116 V CA 67.570 - 116 V CB 31.470 - 116 V N 123.697 - 117 E HN 9.340 - 117 E HA 3.680 - 117 E C 177.230 - 117 E CA 60.760 - 117 E CB 30.170 - 117 E CG 36.280 - 117 E N 121.137 - 118 K HN 7.770 - 118 K HA 3.980 - 118 K C 180.590 - 118 K CA 59.090 - 118 K CB 32.610 - 118 K CG 25.000 - 118 K N 116.797 - 119 I HN 8.320 - 119 I HA 3.510 - 119 I C 177.350 - 119 I CA 66.020 - 119 I CB 38.980 - 119 I N 121.747 - 120 L HN 8.480 - 120 L HA 3.810 - 120 L C 178.980 - 120 L CA 58.040 - 120 L CB 40.940 - 120 L CG 26.900 - 120 L N 118.287 - 121 L HN 8.650 - 121 L HA 4.090 - 121 L C 180.660 - 121 L CA 57.820 - 121 L CB 41.750 - 121 L CG 27.160 - 121 L N 118.917 - 122 S HN 8.030 - 122 S HA 4.230 - 122 S C 176.970 - 122 S CA 62.050 - 122 S CB 63.780 - 122 S N 117.597 - 123 V HN 8.220 - 123 V HA 3.650 - 123 V C 177.040 - 123 V CA 66.600 - 123 V CB 31.340 - 123 V N 124.607 - 124 V HN 8.060 - 124 V HA 3.430 - 124 V C 178.170 - 124 V CA 68.240 - 124 V CB 31.800 - 124 V N 121.157 - 125 S HN 7.820 - 125 S HA 4.280 - 125 S C 176.300 - 125 S CA 61.250 - 125 S CB 63.010 - 125 S N 113.817 - 126 M HN 7.880 - 126 M HA 4.170 - 126 M C 178.470 - 126 M CA 57.090 - 126 M CB 31.970 - 126 M CG 31.700 - 126 M N 121.857 - 127 L HN 7.820 - 127 L HA 3.690 - 127 L C 176.670 - 127 L CA 57.620 - 127 L CB 41.460 - 127 L CG 25.960 - 127 L N 121.067 - 128 A HN 7.520 - 128 A HA 4.360 - 128 A C 178.090 - 128 A CA 53.880 - 128 A CB 19.830 - 128 A N 118.067 - 129 E HN 8.040 - 129 E HA 4.200 - 129 E C 181.200 - 129 E CA 53.090 - 129 E CB 30.970 - 129 E N 118.207 - 130 P HA 4.280 - 130 P C 178.860 - 130 P CA 62.590 - 130 P CB 31.510 - 130 P CG 25.200 - 134 S HN 7.630 - 134 S HA 4.270 - 134 S C 174.930 - 134 S CA 57.630 - 134 S CB 64.050 - 134 S N 114.117 - 135 G HN 8.200 - 135 G HA2 3.800 - 135 G HA3 3.550 - 135 G C 173.600 - 135 G CA 45.090 - 135 G N 111.627 - 136 A HN 7.810 - 136 A HA 3.630 - 136 A C 177.130 - 136 A CA 54.330 - 136 A CB 17.600 - 136 A N 126.147 - 137 N HN 7.430 - 137 N HA 4.800 - 137 N C 176.750 - 137 N CA 51.050 - 137 N CB 37.850 - 137 N N 113.217 - 138 V HN 8.850 - 138 V HA 3.710 - 138 V C 177.760 - 138 V CA 65.820 - 138 V CB 32.240 - 138 V N 126.447 - 139 D HN 7.880 - 139 D HA 4.560 - 139 D C 179.270 - 139 D CA 57.350 - 139 D CB 40.210 - 139 D N 121.177 - 140 A HN 7.390 - 140 A HA 3.870 - 140 A C 178.870 - 140 A CA 54.480 - 140 A CB 16.680 - 140 A N 122.247 - 141 S HN 8.300 - 141 S HA 3.920 - 141 S C 177.770 - 141 S CA 62.610 - 141 S CB 63.710 - 141 S N 115.417 - 142 K HN 8.100 - 142 K HA 3.960 - 142 K C 177.760 - 142 K CA 59.390 - 142 K CB 32.610 - 142 K CG 25.000 - 142 K N 121.117 - 143 M HN 7.810 - 143 M HA 4.100 - 143 M C 177.900 - 143 M CA 58.890 - 143 M CB 34.470 - 143 M CG 32.100 - 143 M N 118.917 - 144 W HN 8.580 - 144 W HA 3.540 - 144 W C 176.550 - 144 W CA 60.250 - 144 W CB 28.910 - 144 W N 118.207 - 145 R HN 7.410 - 145 R HA 3.870 - 145 R C 178.580 - 145 R CA 58.460 - 145 R CB 31.700 - 145 R CG 27.050 - 145 R N 114.747 - 146 D HN 8.550 - 146 D HA 4.680 - 146 D C 176.720 - 146 D CA 55.510 - 146 D CB 41.810 - 146 D N 116.747 - 147 D HN 8.850 - 147 D HA 2.950 - 147 D C 174.870 - 147 D CA 52.130 - 147 D CB 39.980 - 147 D N 123.947 - 148 R HN 8.410 - 148 R HA 3.500 - 148 R C 177.580 - 148 R CA 58.460 - 148 R CB 29.210 - 148 R CG 25.900 - 148 R N 125.297 - 149 E HN 8.400 - 149 E HA 3.960 - 149 E C 179.760 - 149 E CA 59.490 - 149 E CB 29.270 - 149 E CG 36.400 - 149 E N 115.227 - 150 Q HN 7.480 - 150 Q HA 4.080 - 150 Q C 177.780 - 150 Q CA 58.090 - 150 Q CB 27.870 - 150 Q CG 33.900 - 150 Q N 121.247 - 151 F HN 8.100 - 151 F HA 4.060 - 151 F C 177.320 - 151 F CA 62.550 - 151 F CB 38.850 - 151 F N 121.447 - 152 Y HN 8.660 - 152 Y HA 4.450 - 152 Y C 178.600 - 152 Y CA 58.750 - 152 Y CB 36.850 - 152 Y N 117.847 - 153 K HN 7.630 - 153 K HA 4.030 - 153 K C 179.700 - 153 K CA 59.970 - 153 K CB 32.710 - 153 K CG 25.200 - 153 K N 120.427 - 154 I HN 8.080 - 154 I HA 3.550 - 154 I C 178.400 - 154 I CA 64.240 - 154 I CB 37.550 - 154 I N 122.747 - 155 A HN 8.800 - 155 A HA 3.880 - 155 A C 179.360 - 155 A CA 55.580 - 155 A CB 19.000 - 155 A N 123.997 - 156 K HN 7.860 - 156 K HA 4.090 - 156 K C 179.700 - 156 K CA 59.390 - 156 K CB 32.310 - 156 K CG 25.500 - 156 K N 116.287 - 157 Q HN 7.570 - 157 Q HA 4.150 - 157 Q C 178.800 - 157 Q CA 58.690 - 157 Q CB 28.270 - 157 Q CG 33.800 - 157 Q N 120.547 - 158 I HN 8.470 - 158 I HA 3.820 - 158 I C 180.230 - 158 I CA 62.770 - 158 I CB 36.580 - 158 I N 123.247 - 159 V HN 8.790 - 159 V HA 3.720 - 159 V C 179.300 - 159 V CA 67.740 - 159 V CB 31.800 - 159 V N 123.507 - 160 Q HN 8.360 - 160 Q HA 3.940 - 160 Q C 178.870 - 160 Q CA 59.490 - 160 Q CB 32.670 - 160 Q CG 33.700 - 160 Q N 120.347 - 161 K HN 8.550 - 161 K HA 4.230 - 161 K C 180.580 - 161 K CA 59.190 - 161 K CB 32.810 - 161 K CG 25.400 - 161 K N 119.147 - 162 S HN 8.255 - 162 S HA 4.420 - 162 S C 175.020 - 162 S CA 61.450 - 162 S CB 61.810 - 162 S N 119.697 - 163 L HN 7.350 - 163 L HA 4.450 - 163 L C 177.630 - 163 L CA 54.620 - 163 L CB 43.080 - 163 L CG 26.200 - 163 L N 122.347 - 164 G HN 7.950 - 164 G HA2 4.040 - 164 G HA3 3.930 - 164 G C 173.800 - 164 G CA 45.080 - 164 G N 108.737 - 165 L HN 7.660 - 165 L HA 4.230 - 165 L C 172.040 - 165 L CA 55.520 - 165 L CB 44.160 - 165 L N 127.047 - -S2 -3 0.770170819203 G -4 0.790571345371 T -5 0.824799727434 A -6 0.854203493458 L -7 0.866335473824 K -8 0.867393764598 R -9 0.876316893081 L -10 0.887457714659 M -11 0.891547402119 A -12 0.889305890175 E -13 0.875914823725 Y -14 0.868850315233 K -15 0.857538286868 Q -16 0.835486159154 L -17 0.83763070458 T -18 0.844688027876 L -19 0.872855531734 N -21 0.813415485863 P -22 0.789231602398 E -23 0.783040510621 G -24 0.821524688222 I -25 0.830618797983 V -26 0.841719557229 A -27 0.790786382783 G -28 0.732753267874 P -29 0.705185834631 M -30 0.719524061542 N -31 0.770152932422 E -32 0.796666944231 E -33 0.818813610958 N -34 0.837547310693 F -35 0.86291871361 F -36 0.887187448554 E -37 0.905608580812 W -38 0.91286759482 E -39 0.911274245568 A -40 0.887150909235 L -41 0.841154482217 I -42 0.767114865856 M -43 0.709233608924 G -44 0.710169854308 P -45 0.765084425219 E -46 0.841357611866 D -47 0.878370086616 T -48 0.878738018347 C -49 0.87429301093 F -50 0.859042589895 E -51 0.833671789393 F -52 0.81212581005 G -53 0.813751525621 V -54 0.848206151037 F -55 0.885573945314 P -56 0.90831336858 A -57 0.902365520489 I -58 0.888360626204 L -59 0.863308632003 S -60 0.836963082095 F -61 0.81669239876 P -62 0.799360025281 L -63 0.797793765622 D -64 0.802779103296 Y -65 0.815562285648 P -66 0.819092907491 L -67 0.819297047654 S -69 0.844201740282 P -70 0.865301524623 K -71 0.881772408296 M -72 0.869623645768 R -73 0.864693196787 F -74 0.848884307748 T -75 0.858086052715 C -76 0.840876221882 E -77 0.847327921154 M -78 0.846040505807 F -79 0.864597790371 H -80 0.867248178938 P -81 0.86876706297 N -82 0.857391286152 I -83 0.844053551542 Y -84 0.830426774032 P -85 0.816932100499 D -86 0.810196506127 G -87 0.8192050848 R -88 0.849788625045 V -89 0.879546968277 C -90 0.882431862417 I -91 0.871319276752 S -92 0.857170252596 I -93 0.8276426687 L -94 0.722021083443 H -95 0.630376387201 A -96 0.564030300326 P -108 0.680060783344 E -109 0.783699147101 R -110 0.814555056094 W -111 0.820121753917 S -112 0.826521922319 P -113 0.849948501492 V -114 0.882579614414 Q -115 0.904688972172 S -116 0.917788820857 V -117 0.918009721301 E -118 0.912389128719 K -119 0.903513141234 I -120 0.896400229551 L -121 0.890256976879 L -122 0.892853776394 S -123 0.895954181619 V -124 0.896690637875 V -125 0.87829214572 S -126 0.854596420081 M -127 0.850032893328 L -128 0.849895419774 A -129 0.854090399988 E -130 0.81071069459 P -134 0.710171948413 S -135 0.735614880606 G -136 0.797604206792 A -137 0.850621127018 N -138 0.887556071282 V -139 0.901572437636 D -140 0.894420144844 A -141 0.888910084013 S -142 0.881694291145 K -143 0.889500034338 M -144 0.892501158518 W -145 0.898002445054 R -146 0.896346211445 D -147 0.903081789557 D -148 0.899723592535 R -149 0.900233948601 E -150 0.882697813793 Q -151 0.878504886286 F -152 0.871573062927 Y -153 0.882077011945 K -154 0.886904020337 I -155 0.889919997743 A -156 0.886616043554 K -157 0.88835476614 Q -158 0.896309932039 I -159 0.904803234941 V -160 0.897025262987 Q -161 0.863243476701 K -162 0.778854582721 S -163 0.740145308527 L -164 0.727093775962 G -165 0.755442142601 L - -pH -7.50 diff --git a/train_model/shifts/6722.tab b/train_model/shifts/6722.tab deleted file mode 100644 index 5fdf014..0000000 --- a/train_model/shifts/6722.tab +++ /dev/null @@ -1,754 +0,0 @@ - -DATA SEQUENCE GHMSDPLHVT FVCTGNICRS PMAEKMFAQQ LRHRGLGDAV RVTSAGTGNW -DATA SEQUENCE HVGSCADERA AGVLRAHGYP TDHRAAQVGT EHLAADLLVA LDRNHARLLR -DATA SEQUENCE QLGVEAARVR MLRSFDPRSG THALDVEDPY YGDHSDFEEV FAVIESALPG -DATA SEQUENCE LHDWVDERLA RNGPS - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 6 P C 177.104 - 6 P CA 62.796 - 6 P CB 31.522 - 7 L C 175.019 - 7 L HN 7.644 - 7 L CA 55.175 - 7 L CB 44.274 - 7 L N 124.135 - 8 H C 174.219 - 8 H HN 10.071 - 8 H CA 52.761 - 8 H CB 31.806 - 8 H N 128.057 - 9 V C 172.113 - 9 V HN 8.907 - 9 V CA 60.762 - 9 V CB 34.495 - 9 V N 129.477 - 10 T C 171.755 - 10 T HN 7.950 - 10 T CA 58.416 - 10 T CB 70.817 - 10 T N 122.335 - 11 F C 174.598 - 11 F HN 8.142 - 11 F CA 56.244 - 11 F CB 42.668 - 11 F N 126.140 - 12 V CA 60.451 - 12 V HN 8.683 - 12 V CB 35.442 - 12 V N 121.771 - 13 C CA 57.520 - 13 C HN 7.830 - 13 C CB 30.180 - 13 C N 123.997 - 14 T C 181.273 - 15 G C 173.272 - 15 G HN 7.487 - 15 G CA 44.189 - 15 G N 118.748 - 16 N C 178.789 - 16 N HN 9.239 - 16 N CA 54.266 - 16 N CB 40.331 - 16 N N 120.587 - 17 I C 178.810 - 17 I HN 7.837 - 17 I CA 62.865 - 17 I CB 39.213 - 17 I N 119.772 - 18 C C 179.147 - 18 C HN 8.154 - 18 C CA 59.489 - 18 C CB 28.762 - 18 C N 122.139 - 19 R C 178.579 - 19 R HN 7.863 - 19 R CA 59.348 - 19 R CB 28.688 - 19 R N 122.345 - 20 S CA 67.073 - 20 S HN 7.759 - 20 S CB 66.541 - 20 S N 120.794 - 21 P C 178.136 - 21 P CA 64.934 - 21 P CB 27.813 - 22 M C 175.672 - 22 M HN 6.328 - 22 M CA 60.141 - 22 M CB 33.034 - 22 M N 113.383 - 23 A C 176.704 - 23 A HN 6.579 - 23 A CA 54.899 - 23 A CB 16.409 - 23 A N 118.552 - 24 E C 177.652 - 24 E HN 7.745 - 24 E CA 59.486 - 24 E CB 29.763 - 24 E N 116.312 - 25 K C 181.043 - 25 K HN 8.071 - 25 K CA 57.589 - 25 K CB 30.011 - 25 K N 114.895 - 26 M C 180.348 - 26 M HN 7.575 - 26 M CA 57.830 - 26 M CB 35.301 - 26 M N 116.050 - 27 F C 177.736 - 27 F HN 8.555 - 27 F CA 60.037 - 27 F CB 39.249 - 27 F N 119.880 - 28 A C 180.495 - 28 A HN 8.793 - 28 A CA 56.002 - 28 A CB 18.228 - 28 A N 118.607 - 29 Q C 177.568 - 29 Q HN 7.660 - 29 Q CA 59.589 - 29 Q CB 28.405 - 29 Q N 118.357 - 30 Q C 180.474 - 30 Q HN 8.184 - 30 Q CA 59.037 - 30 Q CB 26.803 - 30 Q N 118.310 - 31 L C 179.063 - 31 L HN 8.527 - 31 L CA 58.072 - 31 L CB 41.774 - 31 L N 120.116 - 32 R CA 58.347 - 32 R HN 7.746 - 32 R CB 28.594 - 32 R N 118.367 - 33 H C 176.810 - 33 H CA 57.968 - 33 H CB 30.955 - 34 R C 175.756 - 34 R HN 7.474 - 34 R CA 55.796 - 34 R N 116.270 - 35 G C 175.672 - 35 G HN 7.734 - 35 G CA 46.163 - 35 G N 107.570 - 36 L C 177.547 - 36 L HN 7.960 - 36 L CA 54.002 - 36 L CB 42.952 - 36 L N 120.804 - 37 G C 173.882 - 37 G HN 8.849 - 37 G CA 47.001 - 37 G N 109.555 - 38 D C 176.346 - 38 D HN 8.290 - 38 D CA 54.244 - 38 D CB 41.095 - 38 D N 116.067 - 39 A C 176.199 - 39 A HN 7.361 - 39 A CA 52.899 - 39 A CB 20.565 - 39 A N 122.306 - 40 V C 173.714 - 40 V HN 7.087 - 40 V CA 59.968 - 40 V CB 35.017 - 40 V N 116.512 - 41 R C 173.819 - 41 R HN 9.726 - 41 R CA 54.623 - 41 R CB 32.089 - 41 R N 130.134 - 42 V C 176.072 - 42 V HN 8.634 - 42 V CA 60.555 - 42 V CB 33.567 - 42 V N 127.153 - 43 T C 173.482 - 43 T HN 8.858 - 43 T CA 60.313 - 43 T CB 73.885 - 43 T N 118.123 - 44 S C 171.692 - 44 S HN 8.026 - 44 S CA 58.072 - 44 S CB 66.145 - 44 S N 110.715 - 45 A C 174.514 - 45 A HN 8.689 - 45 A CA 51.036 - 45 A CB 20.565 - 45 A N 119.915 - 46 G C 174.388 - 46 G HN 8.652 - 46 G CA 42.443 - 46 G N 104.787 - 47 T C 176.936 - 47 T HN 9.156 - 47 T CA 64.727 - 47 T CB 67.700 - 47 T N 115.075 - 55 C C 179.337 - 55 C HN 8.171 - 55 C CA 57.589 - 55 C CB 28.096 - 55 C N 119.621 - 56 A C 176.683 - 56 A HN 8.446 - 56 A CA 52.519 - 56 A CB 16.503 - 56 A N 119.398 - 57 D C 177.357 - 57 D HN 8.496 - 57 D CA 54.864 - 57 D CB 45.974 - 57 D N 122.471 - 58 E C 179.063 - 58 E HN 9.230 - 58 E CA 59.589 - 58 E CB 29.255 - 58 E N 128.518 - 59 R C 178.747 - 59 R HN 9.184 - 59 R CA 58.072 - 59 R CB 27.083 - 59 R N 121.631 - 60 A C 178.347 - 60 A HN 6.642 - 60 A CA 54.657 - 60 A CB 18.298 - 60 A N 122.523 - 61 A C 179.063 - 61 A HN 8.542 - 61 A CA 55.189 - 61 A CB 18.015 - 61 A N 119.722 - 62 G C 176.641 - 62 G HN 8.188 - 62 G CA 47.202 - 62 G N 104.930 - 63 V C 177.863 - 63 V HN 7.293 - 63 V CA 66.279 - 63 V CB 31.711 - 63 V N 123.679 - 64 L C 179.653 - 64 L HN 8.092 - 64 L CA 58.899 - 64 L CB 41.280 - 64 L N 121.132 - 65 R C 180.853 - 65 R HN 8.734 - 65 R CA 59.382 - 65 R CB 30.105 - 65 R N 120.256 - 66 A C 178.831 - 66 A HN 7.907 - 66 A CA 54.451 - 66 A CB 17.826 - 66 A N 123.402 - 67 H C 173.735 - 67 H HN 7.399 - 67 H CA 55.251 - 67 H CB 29.916 - 67 H N 113.433 - 68 G C 174.029 - 68 G HN 7.847 - 68 G CA 46.258 - 68 G N 108.284 - 69 Y CA 57.037 - 69 Y HN 8.373 - 69 Y CB 39.740 - 69 Y N 120.747 - 70 P C 174.893 - 70 P CA 62.661 - 70 P CB 32.559 - 71 T C 174.851 - 71 T HN 7.847 - 71 T CA 61.335 - 71 T CB 70.817 - 71 T N 101.434 - 72 D C 176.325 - 72 D HN 7.931 - 72 D CA 56.030 - 72 D CB 40.775 - 72 D N 123.752 - 73 H C 172.682 - 73 H HN 7.991 - 73 H CA 57.347 - 73 H CB 35.112 - 73 H N 122.544 - 74 R C 174.598 - 74 R HN 7.239 - 74 R CA 54.313 - 74 R CB 32.089 - 74 R N 126.580 - 75 A C 177.821 - 75 A HN 9.077 - 75 A CA 52.105 - 75 A CB 18.676 - 75 A N 128.873 - 76 A C 175.883 - 76 A HN 9.391 - 76 A CA 50.829 - 76 A CB 23.399 - 76 A N 127.021 - 77 Q C 174.535 - 77 Q HN 8.814 - 77 Q CA 53.450 - 77 Q CB 29.813 - 77 Q N 124.231 - 78 V C 175.483 - 78 V HN 8.535 - 78 V CA 63.624 - 78 V CB 32.467 - 78 V N 126.356 - 82 H C 177.315 - 82 H HN 7.007 - 82 H CA 60.417 - 82 H CB 30.672 - 82 H N 119.245 - 83 L C 176.683 - 83 L HN 7.862 - 83 L CA 56.623 - 83 L CB 40.621 - 83 L N 114.807 - 84 A C 176.831 - 84 A HN 6.934 - 84 A CA 51.071 - 84 A CB 18.959 - 84 A N 119.817 - 85 A C 174.935 - 85 A HN 7.280 - 85 A CA 53.278 - 85 A CB 17.070 - 85 A N 123.451 - 86 D C 175.251 - 86 D HN 8.415 - 86 D CA 57.627 - 86 D CB 42.659 - 86 D N 119.477 - 87 L C 172.429 - 87 L HN 7.258 - 87 L CA 55.002 - 87 L CB 45.030 - 87 L N 115.962 - 88 L C 173.608 - 88 L HN 8.772 - 88 L CA 55.175 - 88 L CB 42.007 - 88 L N 128.991 - 89 V C 175.251 - 89 V HN 8.999 - 89 V CA 59.934 - 89 V CB 30.672 - 89 V N 123.360 - 90 A C 176.894 - 90 A HN 8.577 - 90 A CA 50.623 - 90 A CB 20.565 - 90 A N 130.646 - 91 L CA 55.319 - 91 L HN 8.510 - 91 L N 130.042 - 92 D C 176.115 - 92 D CA 53.128 - 92 D CB 43.406 - 93 R C 179.211 - 93 R HN 8.616 - 93 R CA 58.936 - 93 R CB 30.097 - 93 R N 117.931 - 94 N C 178.010 - 94 N HN 8.547 - 94 N CA 56.071 - 94 N CB 37.379 - 94 N N 121.395 - 95 H C 177.336 - 95 H HN 7.410 - 95 H CA 59.589 - 95 H CB 31.239 - 95 H N 121.762 - 96 A C 178.136 - 96 A HN 7.185 - 96 A CA 55.451 - 96 A CB 17.826 - 96 A N 119.193 - 97 R C 179.126 - 97 R HN 7.596 - 97 R CA 59.486 - 97 R CB 29.916 - 97 R N 118.016 - 98 L CA 57.865 - 98 L HN 8.004 - 98 L CB 41.252 - 98 L N 121.497 - 100 R C 181.506 - 100 R CA 58.492 - 100 R CB 30.263 - 101 Q C 178.010 - 101 Q HN 8.023 - 101 Q CA 58.589 - 101 Q CB 28.122 - 101 Q N 122.178 - 102 L C 177.062 - 102 L HN 7.754 - 102 L CA 55.416 - 102 L CB 42.291 - 102 L N 119.844 - 103 G C 174.177 - 103 G HN 7.702 - 103 G CA 44.935 - 103 G N 106.631 - 104 V C 175.230 - 104 V HN 7.494 - 104 V CA 63.624 - 104 V CB 31.333 - 104 V N 123.204 - 105 E C 176.578 - 105 E HN 9.215 - 105 E CA 56.796 - 105 E CB 28.688 - 105 E N 129.897 - 106 A C 179.842 - 106 A HN 8.488 - 106 A CA 55.589 - 106 A CB 18.015 - 106 A N 125.228 - 107 A C 178.537 - 107 A HN 8.266 - 107 A CA 53.968 - 107 A CB 18.987 - 107 A N 115.893 - 108 R C 172.808 - 108 R HN 7.739 - 108 R CA 56.451 - 108 R CB 32.183 - 108 R N 115.982 - 109 V C 175.420 - 109 V HN 7.279 - 109 V CA 60.658 - 109 V CB 33.411 - 109 V N 119.059 - 110 R C 175.651 - 110 R HN 8.387 - 110 R CA 51.657 - 110 R CB 34.828 - 110 R N 124.994 - 111 M C 179.611 - 111 M HN 8.926 - 111 M CA 53.895 - 111 M CB 30.578 - 111 M N 120.799 - 112 L C 177.905 - 112 L HN 9.175 - 112 L CA 59.460 - 112 L CB 40.590 - 112 L N 129.320 - 113 R C 177.589 - 113 R HN 8.920 - 113 R CA 59.899 - 113 R CB 28.311 - 113 R N 112.636 - 114 S C 174.661 - 114 S HN 7.651 - 114 S CA 60.994 - 114 S CB 63.355 - 114 S N 115.709 - 115 F C 175.167 - 115 F HN 7.583 - 115 F CA 59.830 - 115 F CB 39.646 - 115 F N 120.092 - 116 D CA 51.036 - 116 D HN 7.403 - 116 D CB 42.385 - 116 D N 122.039 - 117 P C 177.842 - 117 P CA 64.383 - 117 P CB 31.986 - 118 R C 177.294 - 118 R HN 8.594 - 118 R CA 56.313 - 118 R CB 29.804 - 118 R N 118.740 - 123 A C 176.030 - 123 A HN 8.005 - 123 A CA 51.450 - 123 A N 126.783 - 124 L C 176.283 - 124 L HN 7.850 - 124 L CA 54.313 - 124 L CB 43.519 - 124 L N 120.774 - 125 D C 177.210 - 125 D HN 8.307 - 125 D CA 55.244 - 125 D CB 42.385 - 125 D N 119.967 - 126 V C 175.104 - 126 V HN 7.861 - 126 V CA 62.343 - 126 V CB 30.690 - 126 V N 122.750 - 127 E C 175.946 - 127 E HN 9.199 - 127 E CA 56.934 - 127 E CB 29.607 - 127 E N 130.607 - 128 D CA 51.623 - 128 D HN 8.689 - 128 D CB 42.304 - 128 D N 122.979 - 129 P C 176.894 - 129 P CA 67.038 - 129 P CB 30.865 - 136 D C 179.590 - 136 D HN 7.967 - 136 D CA 57.899 - 136 D CB 40.685 - 136 D N 124.204 - 137 F C 179.548 - 137 F HN 8.203 - 137 F CA 57.968 - 137 F CB 41.724 - 137 F N 119.328 - 138 E C 181.085 - 138 E HN 8.042 - 138 E CA 59.796 - 138 E CB 29.350 - 138 E N 121.772 - 139 E CA 57.968 - 139 E HN 8.453 - 139 E CB 30.389 - 139 E N 120.449 - 141 F C 175.693 - 141 F CA 62.693 - 141 F CB 38.913 - 142 A C 181.253 - 142 A HN 7.968 - 142 A CA 55.037 - 142 A CB 18.108 - 142 A N 121.789 - 143 V C 178.263 - 143 V HN 8.264 - 143 V CA 65.693 - 143 V CB 31.301 - 143 V N 119.580 - 144 I C 178.052 - 144 I HN 8.168 - 144 I CA 66.086 - 144 I CB 37.190 - 144 I N 122.240 - 145 E C 179.232 - 145 E HN 8.610 - 145 E CA 59.727 - 145 E CB 29.539 - 145 E N 120.361 - 146 S C 174.640 - 146 S HN 7.636 - 146 S CA 60.796 - 146 S CB 63.678 - 146 S N 111.780 - 147 A C 176.789 - 147 A HN 7.476 - 147 A CA 53.347 - 147 A CB 20.659 - 147 A N 123.945 - 148 L CA 59.003 - 148 L HN 7.386 - 148 L CB 39.292 - 148 L N 114.895 - 149 P C 179.042 - 149 P CA 67.866 - 149 P CB 30.685 - 150 G C 176.915 - 150 G HN 7.929 - 150 G CA 47.202 - 150 G N 103.279 - 151 L C 179.358 - 151 L HN 7.616 - 151 L CA 57.244 - 151 L CB 41.063 - 151 L N 129.017 - 152 H C 177.968 - 152 H HN 8.413 - 152 H CA 62.382 - 152 H CB 30.294 - 152 H N 121.552 - 153 D C 178.157 - 153 D HN 7.795 - 153 D CA 57.761 - 153 D CB 39.929 - 153 D N 118.945 - 154 W C 178.747 - 154 W HN 7.907 - 154 W CA 62.640 - 154 W CB 29.657 - 154 W N 123.678 - 155 V C 176.999 - 155 V HN 8.587 - 155 V CA 66.969 - 155 V CB 29.526 - 155 V N 120.370 - 156 D C 179.526 - 156 D HN 8.534 - 156 D CA 57.485 - 156 D CB 39.835 - 156 D N 121.254 - 157 E C 178.537 - 157 E HN 7.861 - 157 E CA 59.141 - 157 E CB 29.066 - 157 E N 120.992 - 158 R C 179.463 - 158 R HN 7.641 - 158 R CA 56.934 - 158 R CB 28.783 - 158 R N 120.081 - -S2 -6 0.795252345828 P -7 0.827542233066 L -8 0.883739279529 H -9 0.910046236385 V -10 0.910783879667 T -11 0.902241833094 F -12 0.905591862882 V -13 0.90506204727 C -14 0.907269213991 T -15 0.885856316025 G -16 0.876411895865 N -17 0.872426089293 I -18 0.899417768471 C -19 0.922186387653 R -20 0.941256852229 S -21 0.933255702589 P -22 0.925045582676 M -23 0.915128589798 A -24 0.916414608071 E -25 0.916105683749 K -26 0.917069611216 M -27 0.909173354452 F -28 0.911067300292 A -29 0.908103203678 Q -30 0.911381940549 Q -31 0.90296022308 L -32 0.896533366089 R -33 0.883369540021 H -34 0.847739777469 R -35 0.807652087271 G -36 0.781057864683 L -37 0.784781953287 G -38 0.818401606521 D -39 0.85526023937 A -40 0.887274800432 V -41 0.889305186445 R -42 0.880836146636 V -43 0.87883930535 T -44 0.879917086341 S -45 0.889013778822 A -46 0.889494554237 G -47 0.898069671324 T -55 0.886700943292 C -56 0.887847507021 A -57 0.904254057263 D -58 0.912647723546 E -59 0.906977403519 R -60 0.887799399082 A -61 0.875545944418 A -62 0.879103746801 G -63 0.896358345513 V -64 0.907035770588 L -65 0.899095395538 R -66 0.853297122465 A -67 0.801038507351 H -68 0.771632272634 G -69 0.762971463946 Y -70 0.790305472071 P -71 0.820766076411 T -72 0.868794701282 D -73 0.879512496537 H -74 0.876314398317 R -75 0.862492295422 A -76 0.864996037605 A -77 0.851020344865 Q -78 0.848079544509 V -82 0.924874632935 H -83 0.894141267031 L -84 0.879028758699 A -85 0.881234163905 A -86 0.900404594587 D -87 0.904450205764 L -88 0.884309721975 L -89 0.858671324883 V -90 0.833803083906 A -91 0.834641407549 L -92 0.851495025173 D -93 0.885115007201 R -94 0.907919393267 N -95 0.921527699996 H -96 0.918592571791 A -97 0.916925321835 R -98 0.914677769931 L -100 0.895618067257 R -101 0.834943025199 Q -102 0.756664124989 L -103 0.722192252971 G -104 0.748043035152 V -105 0.803214258597 E -106 0.842228164109 A -107 0.84039658296 A -108 0.857538460315 R -109 0.871729893342 V -110 0.89862498278 R -111 0.907669367199 M -112 0.907841908152 L -113 0.891124740619 R -114 0.853523810456 S -115 0.807079805229 F -116 0.757144838246 D -117 0.695959455218 P -118 0.649323619342 R -123 0.815390727814 A -124 0.822351278478 L -125 0.834418864322 D -126 0.806459631182 V -127 0.802716139934 E -128 0.807009879073 D -129 0.841124833783 P -136 0.944254467627 D -137 0.926540310919 F -138 0.918455189898 E -139 0.906465505295 E -141 0.904921494426 F -142 0.908852356058 A -143 0.907816475108 V -144 0.906283793352 I -145 0.890714891141 E -146 0.882451392289 S -147 0.885216532427 A -148 0.90487492804 L -149 0.911270497729 P -150 0.916571829816 G -151 0.921546315808 L -152 0.936002085206 H -153 0.938400588048 D -154 0.936233460134 W -155 0.92969592716 V -156 0.925253508022 D -157 0.911168358496 E -158 0.904175181578 R - -pH -7.00 diff --git a/train_model/shifts/6730.tab b/train_model/shifts/6730.tab deleted file mode 100644 index 79d73f5..0000000 --- a/train_model/shifts/6730.tab +++ /dev/null @@ -1,597 +0,0 @@ - -DATA SEQUENCE GAMVVNCGHV TAYGPGLTHG VVNKPATFTV NTKDAGEGGL SLAIEGPSKA -DATA SEQUENCE EISCTDNQDG TCSVSYLPVL PGDYSILVKY NEQHVPGSPF TARVTGDD - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 M HN 8.604 - 3 M HA 4.174 - 3 M CA 55.276 - 3 M CB 33.384 - 3 M CG 30.956 - 3 M N 120.851 - 4 V HN 8.311 - 4 V HA 3.823 - 4 V CA 61.526 - 4 V CB 32.668 - 4 V N 122.133 - 5 V HN 8.311 - 5 V HA 4.257 - 5 V CA 62.142 - 5 V CB 32.812 - 5 V N 122.148 - 6 N HN 8.717 - 6 N HA 4.274 - 6 N CA 53.209 - 6 N CB 39.242 - 6 N N 122.819 - 7 C HN 8.533 - 7 C HA 4.613 - 7 C CA 58.484 - 7 C CB 28.115 - 7 C N 119.854 - 8 G HN 8.487 - 8 G HA2 3.970 - 8 G CA 45.223 - 8 G N 110.803 - 9 H HN 8.237 - 9 H HA 4.842 - 9 H CA 55.293 - 9 H CB 30.570 - 9 H N 117.830 - 10 V HN 8.176 - 10 V HA 4.332 - 10 V CA 62.600 - 10 V CB 32.649 - 10 V N 123.897 - 11 T HN 7.963 - 11 T HA 5.040 - 11 T CA 59.386 - 11 T CB 72.686 - 11 T N 116.102 - 12 A HN 8.972 - 12 A HA 5.659 - 12 A CA 50.218 - 12 A CB 22.576 - 12 A N 123.693 - 13 Y HN 8.729 - 13 Y HA 4.828 - 13 Y CA 56.085 - 13 Y CB 38.852 - 13 Y N 117.825 - 14 G HN 8.838 - 14 G HA2 5.130 - 14 G HA3 4.220 - 14 G CA 44.654 - 14 G N 110.401 - 15 P HA 4.486 - 15 P CA 65.437 - 15 P CB 31.501 - 15 P CG 27.292 - 16 G HN 9.116 - 16 G HA2 4.616 - 16 G HA3 3.436 - 16 G CA 45.898 - 16 G N 103.717 - 17 L HN 7.130 - 17 L HA 3.856 - 17 L CA 55.560 - 17 L CB 41.186 - 17 L CG 25.900 - 17 L N 116.196 - 18 T HN 7.646 - 18 T HA 5.073 - 18 T CA 61.890 - 18 T CB 71.758 - 18 T N 132.874 - 19 H HN 8.607 - 19 H HA 5.691 - 19 H CA 55.568 - 19 H CB 32.342 - 19 H N 122.208 - 20 G HN 7.888 - 20 G HA2 4.299 - 20 G HA3 3.696 - 20 G CA 44.467 - 20 G N 106.748 - 21 V HN 9.485 - 21 V HA 4.848 - 21 V CA 60.532 - 21 V CB 35.348 - 21 V N 122.561 - 22 V HN 7.909 - 22 V HA 3.388 - 22 V CA 63.542 - 22 V CB 32.028 - 22 V N 121.658 - 23 N HN 8.950 - 23 N HA 4.115 - 23 N CA 55.157 - 23 N CB 37.112 - 23 N N 114.382 - 24 K HN 8.159 - 24 K HA 4.850 - 24 K CA 52.958 - 24 K CB 33.803 - 24 K CG 24.808 - 24 K N 120.427 - 25 P HA 4.396 - 25 P CA 62.910 - 25 P CB 31.372 - 25 P CG 27.591 - 26 A HN 8.945 - 26 A HA 4.780 - 26 A CA 50.447 - 26 A CB 19.171 - 26 A N 131.649 - 27 T HN 8.338 - 27 T HA 5.683 - 27 T CA 59.977 - 27 T CB 72.051 - 27 T N 111.390 - 28 F HN 8.946 - 28 F HA 5.069 - 28 F CA 56.971 - 28 F CB 39.535 - 28 F N 116.740 - 29 T HN 9.337 - 29 T HA 5.120 - 29 T CA 61.697 - 29 T CB 71.306 - 29 T N 118.228 - 30 V HN 8.903 - 30 V HA 4.860 - 30 V CA 60.801 - 30 V CB 33.948 - 30 V N 123.441 - 31 N HN 9.494 - 31 N HA 5.232 - 31 N CA 52.358 - 31 N CB 39.559 - 31 N N 127.472 - 32 T HN 8.764 - 32 T HA 4.330 - 32 T CA 60.578 - 32 T CB 68.231 - 32 T N 115.586 - 33 K HN 8.232 - 33 K HA 4.058 - 33 K CA 59.248 - 33 K CB 32.804 - 33 K CG 24.759 - 33 K N 125.103 - 34 D HN 8.882 - 34 D HA 4.758 - 34 D CA 54.457 - 34 D CB 40.565 - 34 D N 118.464 - 35 A HN 7.718 - 35 A HA 4.109 - 35 A CA 52.626 - 35 A CB 20.250 - 35 A N 121.890 - 36 G HN 8.326 - 36 G HA2 4.164 - 36 G HA3 4.028 - 36 G CA 44.441 - 36 G N 107.540 - 37 E HN 8.712 - 37 E HA 4.371 - 37 E CA 56.944 - 37 E CB 30.265 - 37 E CG 36.023 - 37 E N 122.466 - 38 G HN 8.368 - 38 G HA2 3.977 - 38 G HA3 3.817 - 38 G CA 45.284 - 38 G N 110.574 - 39 G HN 7.627 - 39 G HA2 4.262 - 39 G HA3 3.534 - 39 G CA 44.377 - 39 G N 105.044 - 40 L HN 8.669 - 40 L HA 5.161 - 40 L CA 54.246 - 40 L CB 44.320 - 40 L CG 27.464 - 40 L N 126.133 - 41 S HN 9.401 - 41 S HA 4.866 - 41 S CA 56.970 - 41 S CB 65.296 - 41 S N 122.263 - 42 L HN 8.548 - 42 L HA 5.469 - 42 L CA 52.866 - 42 L CB 46.642 - 42 L CG 26.976 - 42 L N 124.995 - 43 A HN 8.729 - 43 A HA 4.652 - 43 A CA 51.878 - 43 A CB 22.570 - 43 A N 124.040 - 44 I HN 8.756 - 44 I HA 5.357 - 44 I CA 59.540 - 44 I CB 41.054 - 44 I N 120.267 - 45 E HN 9.330 - 45 E HA 4.947 - 45 E CA 54.017 - 45 E CB 32.444 - 45 E CG 35.576 - 45 E N 128.562 - 46 G HN 8.506 - 46 G HA2 4.030 - 46 G HA3 3.698 - 46 G CA 45.496 - 46 G N 111.382 - 47 P HA 4.306 - 47 P CA 63.980 - 47 P CB 32.169 - 47 P CG 26.653 - 48 S HN 7.145 - 48 S HA 4.636 - 48 S CA 56.344 - 48 S CB 66.359 - 48 S N 108.487 - 49 K HN 8.625 - 49 K HA 4.435 - 49 K CA 56.488 - 49 K CB 31.701 - 49 K CG 24.703 - 49 K N 123.649 - 50 A HN 8.514 - 50 A HA 4.721 - 50 A CA 50.853 - 50 A CB 20.274 - 50 A N 130.624 - 51 E HN 8.730 - 51 E HA 4.281 - 51 E CA 56.847 - 51 E CB 30.269 - 51 E CG 36.001 - 51 E N 123.921 - 52 I HN 8.749 - 52 I HA 4.888 - 52 I CA 60.487 - 52 I CB 41.262 - 52 I N 125.613 - 53 S HN 9.357 - 53 S HA 4.823 - 53 S CA 56.887 - 53 S CB 64.893 - 53 S N 123.418 - 54 C HN 8.890 - 54 C HA 5.202 - 54 C CA 57.093 - 54 C CB 28.899 - 54 C N 124.838 - 55 T HN 9.011 - 55 T HA 4.529 - 55 T CA 61.241 - 55 T CB 71.272 - 55 T N 124.071 - 56 D HN 8.987 - 56 D HA 4.763 - 56 D CA 54.152 - 56 D CB 40.887 - 56 D N 127.296 - 57 N HN 8.786 - 57 N HA 4.525 - 57 N CA 55.165 - 57 N CB 38.828 - 57 N N 125.035 - 58 Q HN 9.476 - 58 Q HA 4.076 - 58 Q CA 57.610 - 58 Q CB 25.770 - 58 Q CG 34.023 - 58 Q N 115.000 - 59 D HN 7.960 - 59 D HA 4.781 - 59 D CA 52.388 - 59 D CB 40.950 - 59 D N 117.854 - 60 G HN 8.770 - 60 G HA2 4.357 - 60 G HA3 3.713 - 60 G CA 45.170 - 61 T HN 8.155 - 61 T HA 5.600 - 61 T CA 59.820 - 61 T CB 73.287 - 61 T N 109.872 - 62 C HN 9.138 - 62 C HA 5.430 - 62 C CA 56.654 - 62 C CB 30.582 - 62 C N 117.488 - 63 S HN 9.191 - 63 S HA 4.855 - 63 S CA 57.917 - 63 S CB 63.854 - 63 S N 121.350 - 64 V HN 9.050 - 64 V HA 4.642 - 64 V CA 60.477 - 64 V CB 32.515 - 64 V N 129.261 - 65 S HN 8.766 - 65 S HA 5.615 - 65 S CA 55.878 - 65 S CB 65.903 - 65 S N 120.839 - 66 Y HN 9.089 - 66 Y HA 5.799 - 66 Y CA 55.010 - 66 Y CB 42.094 - 66 Y N 121.051 - 67 L HN 7.581 - 67 L HA 5.041 - 67 L CA 50.216 - 67 L CB 43.062 - 67 L CG 27.458 - 67 L N 122.316 - 68 P HA 4.704 - 68 P CA 61.599 - 68 P CB 32.354 - 68 P CG 26.640 - 69 V HN 8.509 - 69 V HA 4.546 - 69 V CA 61.621 - 69 V CB 32.264 - 69 V N 115.010 - 70 L HN 7.014 - 70 L HA 4.970 - 70 L CA 51.805 - 70 L CB 45.707 - 70 L CG 27.187 - 70 L N 119.403 - 71 P HA 4.365 - 71 P CA 62.636 - 71 P CB 32.383 - 71 P CG 26.791 - 72 G HN 8.880 - 72 G HA2 4.497 - 72 G HA3 3.870 - 72 G CA 44.182 - 72 G N 106.428 - 73 D HN 8.400 - 73 D HA 5.659 - 73 D CA 53.479 - 73 D CB 41.026 - 73 D N 120.992 - 74 Y HN 9.672 - 74 Y HA 4.843 - 74 Y CA 56.605 - 74 Y CB 39.947 - 74 Y N 124.339 - 75 S HN 9.270 - 75 S HA 5.427 - 75 S CA 56.585 - 75 S CB 64.246 - 75 S N 118.629 - 76 I HN 9.545 - 76 I HA 4.556 - 76 I CA 60.839 - 76 I CB 39.222 - 76 I N 127.696 - 77 L HN 9.428 - 77 L HA 4.802 - 77 L CA 55.566 - 77 L CB 42.303 - 77 L CG 30.085 - 77 L N 130.103 - 78 V HN 9.422 - 78 V HA 4.699 - 78 V CA 61.246 - 78 V CB 33.242 - 78 V N 126.548 - 79 K HN 8.733 - 79 K HA 5.173 - 79 K CA 53.775 - 79 K CB 36.833 - 79 K CG 24.289 - 79 K N 123.939 - 80 Y HN 8.971 - 80 Y HA 5.201 - 80 Y CA 56.762 - 80 Y CB 42.174 - 80 Y N 121.389 - 81 N HN 8.929 - 81 N HA 4.490 - 81 N CA 54.356 - 81 N CB 36.933 - 81 N N 128.952 - 82 E HN 8.939 - 82 E HA 3.543 - 82 E CA 57.655 - 82 E CB 26.885 - 82 E CG 35.980 - 82 E N 106.873 - 83 Q HN 7.629 - 83 Q HA 4.797 - 83 Q CA 53.542 - 83 Q CB 30.867 - 83 Q CG 33.107 - 83 Q N 118.987 - 84 H HN 8.966 - 84 H HA 4.565 - 84 H CA 58.795 - 84 H CB 31.926 - 84 H N 125.074 - 85 V HN 8.621 - 85 V HA 4.740 - 85 V CA 59.876 - 85 V CB 29.034 - 85 V N 120.613 - 86 P HA 4.313 - 86 P CA 65.204 - 86 P CB 31.026 - 86 P CG 28.156 - 87 G HN 8.388 - 87 G HA2 4.230 - 87 G HA3 3.214 - 87 G CA 44.648 - 87 G N 115.035 - 88 S HN 7.802 - 88 S HA 4.134 - 88 S CA 54.692 - 88 S CB 62.318 - 88 S N 113.476 - 89 P HA 5.394 - 89 P CA 62.147 - 89 P CB 33.742 - 89 P CG 24.888 - 90 F HN 9.470 - 90 F HA 4.614 - 90 F CA 57.383 - 90 F CB 40.552 - 90 F N 126.666 - 91 T HN 8.813 - 91 T HA 5.184 - 91 T CA 62.057 - 91 T CB 69.975 - 91 T N 118.455 - 92 A HN 9.376 - 92 A HA 4.492 - 92 A CA 49.838 - 92 A CB 21.249 - 92 A N 131.164 - 93 R HN 7.711 - 93 R HA 5.057 - 93 R CA 55.304 - 93 R CB 30.327 - 93 R CG 26.996 - 93 R N 123.181 - 94 V HN 9.577 - 94 V HA 4.792 - 94 V CA 60.814 - 94 V CB 31.871 - 94 V N 130.643 - 95 T HN 8.723 - 95 T HA 4.833 - 95 T CA 60.290 - 95 T CB 70.803 - 95 T N 121.293 - 96 G HN 8.784 - 96 G HA2 4.338 - 96 G HA3 3.929 - 96 G CA 45.053 - 96 G N 107.428 - 97 D HN 8.413 - 97 D HA 4.764 - 97 D CA 53.677 - 97 D CB 41.496 - 97 D N 120.681 - 98 D HN 8.119 - 98 D HA 4.407 - 98 D CA 55.814 - 98 D CB 42.247 - 98 D N 125.950 - -S2 -3 0.609554460904 M -4 0.622107027672 V -5 0.593645556873 V -6 0.530922432265 N -7 0.37800478676 C -8 0.342508682937 G -9 0.397922508285 H -10 0.612932529131 V -11 0.841179938818 T -12 0.900763604216 A -13 0.878347895274 Y -14 0.854019246423 G -15 0.833832756627 P -16 0.849533617449 G -17 0.866860757164 L -18 0.879377173365 T -19 0.872210140618 H -20 0.861111769777 G -21 0.871322726698 V -22 0.877438739536 V -23 0.872398479075 N -24 0.84582007794 K -25 0.845822038622 P -26 0.864229002062 A -27 0.890129871682 T -28 0.889715953803 F -29 0.88110851362 T -30 0.866068981065 V -31 0.841867034023 N -32 0.808620695377 T -33 0.781146189862 K -34 0.741411313988 D -35 0.695623742369 A -36 0.622830796904 G -37 0.615118243442 E -38 0.651127103065 G -39 0.756215565487 G -40 0.841476929914 L -41 0.887184066726 S -42 0.906471209756 L -43 0.902562917236 A -44 0.898336744586 I -45 0.867492241516 E -46 0.844380251305 G -47 0.804130206581 P -48 0.803060975513 S -49 0.766872159043 K -50 0.787679136951 A -51 0.787756371738 E -52 0.839064808866 I -53 0.844183817623 S -54 0.845258226002 C -55 0.822190135107 T -56 0.814190626714 D -57 0.806018915887 N -58 0.803574910706 Q -59 0.808972949687 D -60 0.835802221699 G -61 0.872323949943 T -62 0.888475734668 C -63 0.893017697503 S -64 0.90437478757 V -65 0.922207162143 S -66 0.928905218797 Y -67 0.907211940779 L -68 0.884069599403 P -69 0.857431758613 V -70 0.844048601293 L -71 0.825749578533 P -72 0.827581560627 G -73 0.847287149434 D -74 0.872082873728 Y -75 0.882732460434 S -76 0.87087664575 I -77 0.874473483128 L -78 0.886023241768 V -79 0.897666942548 K -80 0.897868560604 Y -81 0.894235509792 N -82 0.901635407631 E -83 0.896813932796 Q -84 0.879316010652 H -85 0.846056076977 V -86 0.830928645506 P -87 0.839392543191 G -88 0.854852286771 S -89 0.865528199073 P -90 0.856352159929 F -91 0.862081708316 T -92 0.871834082022 A -93 0.885536004647 R -94 0.87552803943 V -95 0.828560640901 T -96 0.77413154736 G -97 0.7260983406 D -98 0.709413737472 D - -pH -6.70 diff --git a/train_model/shifts/6744.tab b/train_model/shifts/6744.tab deleted file mode 100644 index 1523828..0000000 --- a/train_model/shifts/6744.tab +++ /dev/null @@ -1,794 +0,0 @@ -REMARK SHIFT outlier: 9 L N, SPARTA prediction error -23.249 ppm -REMARK SHIFT outlier: 112 F CA, SPARTA prediction error -7.2588 ppm - -DATA SEQUENCE MKSSDESCLV VLFAGDYTIA NARKLIDEMV GKGFFLVQTK EVSMKAEDAQ -DATA SEQUENCE RVFREKAPDF LPLLNKGPVI ALEFNGDGAV EVCQLIVNEI FNGTKMFVSE -DATA SEQUENCE SKETASGDVD SFYNFADIQM GIHHHHHH - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 K HA 4.334 - 2 K HN 8.440 - 2 K C 176.160 - 2 K CA 56.620 - 2 K CB 33.385 - 2 K N 126.431 - 3 S HA 4.440 - 3 S HN 8.510 - 3 S C 174.065 - 3 S CA 58.668 - 3 S CB 63.319 - 3 S N 121.441 - 4 S HA 4.723 - 4 S HN 8.336 - 4 S C 175.074 - 4 S CA 57.236 - 4 S CB 64.083 - 4 S N 119.337 - 5 D HA 4.696 - 5 D HN 8.803 - 5 D C 175.695 - 5 D CA 54.756 - 5 D CB 40.856 - 5 D N 128.600 - 6 E HA 4.535 - 6 E HN 8.700 - 6 E C 174.034 - 6 E CA 56.499 - 6 E CB 30.267 - 6 E N 126.771 - 7 S HA 4.700 - 7 S HN 8.286 - 7 S C 174.180 - 7 S CA 56.701 - 7 S CB 66.912 - 7 S N 124.090 - 8 C HA 3.949 - 8 C HN 9.369 - 8 C C 172.496 - 8 C CA 59.050 - 8 C CB 30.694 - 8 C N 125.272 - 9 L HA 5.213 - 9 L HN 8.368 - 9 L C 174.628 - 9 L CA 54.063 - 9 L CB 44.792 - 10 V HA 5.229 - 10 V HN 8.914 - 10 V C 175.351 - 10 V CA 60.318 - 10 V CB 35.410 - 10 V N 128.506 - 11 V HA 4.637 - 11 V HN 9.243 - 11 V C 173.458 - 11 V CA 61.495 - 11 V CB 33.911 - 11 V N 128.089 - 12 L HA 4.470 - 12 L HN 8.914 - 12 L C 175.168 - 12 L CA 54.571 - 12 L CB 43.727 - 12 L N 128.506 - 13 F HA 4.520 - 13 F HN 8.338 - 13 F C 175.256 - 13 F CA 57.349 - 13 F CB 41.360 - 13 F N 123.090 - 14 A HA 4.192 - 14 A HN 9.174 - 14 A C 177.104 - 14 A CA 53.448 - 14 A CB 18.590 - 14 A N 127.565 - 15 G HA2 4.291 - 15 G HN 8.140 - 15 G HA3 3.980 - 15 G C 174.055 - 15 G CA 45.195 - 15 G N 110.470 - 16 D HA 4.259 - 16 D HN 8.581 - 16 D C 177.235 - 16 D CA 57.127 - 16 D CB 40.746 - 16 D N 122.451 - 17 Y HA 4.903 - 17 Y HN 8.457 - 17 Y C 175.809 - 17 Y CA 57.228 - 17 Y CB 38.135 - 17 Y N 118.644 - 18 T HA 3.833 - 18 T HN 7.345 - 18 T C 174.986 - 18 T CA 68.301 - 18 T CB 68.800 - 18 T N 121.004 - 19 I HA 3.665 - 19 I HN 8.367 - 19 I C 178.123 - 19 I CA 64.808 - 19 I CB 36.656 - 19 I N 124.445 - 20 A HA 4.137 - 20 A HN 8.859 - 20 A C 181.071 - 20 A CA 55.087 - 20 A CB 17.934 - 20 A N 125.958 - 21 N HA 4.561 - 21 N HN 8.859 - 21 N C 176.837 - 21 N CA 55.546 - 21 N CB 37.575 - 21 N N 121.786 - 22 A HA 3.829 - 22 A HN 8.722 - 22 A C 178.580 - 22 A CA 55.815 - 22 A CB 17.638 - 22 A N 125.985 - 23 R HA 3.907 - 23 R HN 7.820 - 23 R C 178.083 - 23 R CA 59.210 - 23 R CB 30.134 - 23 R N 118.767 - 24 K HA 4.252 - 24 K HN 7.916 - 24 K C 178.383 - 24 K CA 59.101 - 24 K CB 32.661 - 24 K N 122.175 - 25 L HA 3.989 - 25 L HN 8.510 - 25 L C 178.363 - 25 L CA 58.462 - 25 L CB 41.765 - 25 L N 123.311 - 26 I HA 3.692 - 26 I HN 8.610 - 26 I C 177.227 - 26 I CA 67.268 - 26 I CB 38.934 - 26 I N 121.251 - 27 D HA 4.398 - 27 D HN 8.326 - 27 D C 180.694 - 27 D CA 57.968 - 27 D CB 40.189 - 27 D N 121.229 - 28 E HA 4.043 - 28 E HN 8.426 - 28 E C 179.701 - 28 E CA 58.820 - 28 E CB 29.773 - 28 E N 123.076 - 29 M HA 4.187 - 29 M HN 8.281 - 29 M C 180.047 - 29 M CA 56.929 - 29 M CB 31.916 - 29 M N 120.847 - 30 V HA 4.363 - 30 V HN 9.369 - 30 V C 182.264 - 30 V CA 65.339 - 30 V CB 31.583 - 30 V N 125.162 - 31 G HA2 3.855 - 31 G HN 8.207 - 31 G HA3 3.855 - 31 G C 175.486 - 31 G CA 46.897 - 31 G N 112.832 - 32 K HA 4.384 - 32 K HN 7.298 - 32 K C 175.927 - 32 K CA 55.998 - 32 K CB 33.423 - 32 K N 121.388 - 33 G HA2 3.547 - 33 G HN 7.818 - 33 G HA3 3.993 - 33 G C 174.169 - 33 G CA 44.918 - 33 G N 109.023 - 34 F HA 4.552 - 34 F HN 7.625 - 34 F C 173.698 - 34 F CA 58.645 - 34 F CB 40.128 - 34 F N 121.473 - 35 F HA 5.041 - 35 F HN 8.512 - 35 F C 175.781 - 35 F CA 56.560 - 35 F CB 41.900 - 35 F N 120.336 - 36 L HA 4.546 - 36 L HN 8.849 - 36 L C 175.137 - 36 L CA 54.329 - 36 L CB 41.872 - 36 L N 129.939 - 37 V HA 3.716 - 37 V HN 8.909 - 37 V C 176.427 - 37 V CA 64.426 - 37 V CB 33.066 - 37 V N 131.601 - 38 Q HA 4.586 - 38 Q HN 6.949 - 38 Q C 172.898 - 38 Q CA 54.825 - 38 Q CB 31.233 - 38 Q N 114.081 - 39 T HA 5.256 - 39 T HN 8.127 - 39 T C 173.564 - 39 T CA 60.565 - 39 T CB 71.104 - 39 T N 116.864 - 40 K HA 4.680 - 40 K HN 8.871 - 40 K C 173.437 - 40 K CA 55.727 - 40 K CB 37.974 - 40 K N 127.112 - 41 E HA 5.672 - 41 E HN 8.509 - 41 E C 176.222 - 41 E CA 54.752 - 41 E CB 31.324 - 41 E N 129.317 - 42 V HA 4.621 - 42 V HN 8.616 - 42 V C 173.948 - 42 V CA 60.220 - 42 V CB 36.312 - 42 V N 125.813 - 43 S HA 4.723 - 43 S HN 8.762 - 43 S C 173.768 - 43 S CA 58.708 - 43 S CB 62.699 - 43 S N 125.458 - 44 M HA 4.478 - 44 M HN 8.806 - 44 M C 175.249 - 44 M CA 56.083 - 44 M CB 36.612 - 44 M N 128.589 - 45 K HA 4.573 - 45 K HN 9.190 - 45 K C 178.424 - 45 K CA 54.759 - 45 K CB 33.880 - 45 K N 125.752 - 46 A HA 3.791 - 46 A HN 9.020 - 46 A C 180.109 - 46 A CA 56.268 - 46 A CB 17.849 - 46 A N 128.941 - 47 E HA 4.018 - 47 E HN 9.405 - 47 E C 178.916 - 47 E CA 59.683 - 47 E CB 28.468 - 47 E N 118.424 - 48 D HA 4.273 - 48 D HN 7.012 - 48 D C 177.187 - 48 D CA 56.523 - 48 D CB 41.662 - 48 D N 121.814 - 49 A HA 3.467 - 49 A HN 7.822 - 49 A C 179.310 - 49 A CA 54.726 - 49 A CB 18.884 - 49 A N 123.962 - 50 Q HA 3.864 - 50 Q HN 8.191 - 50 Q C 178.125 - 50 Q CA 59.104 - 50 Q CB 28.232 - 50 Q N 119.776 - 51 R HA 3.947 - 51 R HN 7.244 - 51 R C 177.206 - 51 R CA 58.904 - 51 R CB 30.533 - 51 R N 121.285 - 52 V HA 3.670 - 52 V HN 7.589 - 52 V C 176.243 - 52 V CA 64.649 - 52 V CB 32.709 - 52 V N 117.793 - 53 F HA 4.502 - 53 F HN 8.048 - 53 F C 176.771 - 53 F CA 55.780 - 53 F CB 38.258 - 53 F N 116.686 - 54 R HA 4.082 - 54 R HN 7.671 - 54 R C 178.309 - 54 R CA 57.834 - 54 R CB 27.651 - 54 R N 120.803 - 55 E HA 4.269 - 55 E HN 9.463 - 55 E C 177.161 - 55 E CA 59.474 - 55 E CB 28.276 - 55 E N 127.317 - 56 K HA 4.467 - 56 K HN 7.990 - 56 K C 176.507 - 56 K CA 55.836 - 56 K CB 32.903 - 56 K N 119.529 - 57 A HA 4.121 - 57 A HN 7.936 - 57 A C 174.159 - 57 A CA 57.695 - 57 A CB 16.038 - 57 A N 124.242 - 58 P HA 4.182 - 58 P C 177.767 - 58 P CA 66.584 - 58 P CB 31.028 - 59 D HA 4.116 - 59 D HN 7.322 - 59 D C 176.484 - 59 D CA 55.973 - 59 D CB 40.256 - 59 D N 117.148 - 60 F HA 4.370 - 60 F HN 7.388 - 60 F C 176.438 - 60 F CA 56.400 - 60 F CB 40.600 - 60 F N 117.465 - 61 L HA 4.069 - 61 L HN 7.828 - 61 L C 176.115 - 61 L CA 59.862 - 61 L CB 39.596 - 61 L N 123.505 - 62 P HA 4.385 - 62 P C 178.041 - 62 P CA 65.469 - 62 P CB 31.594 - 63 L HA 4.236 - 63 L HN 7.504 - 63 L C 180.656 - 63 L CA 55.584 - 63 L CB 40.855 - 63 L N 116.914 - 64 L HA 4.330 - 64 L HN 7.696 - 64 L C 178.288 - 64 L CA 57.317 - 64 L CB 40.890 - 64 L N 121.830 - 65 N HA 4.649 - 65 N HN 7.752 - 65 N C 176.322 - 65 N CA 54.389 - 65 N CB 38.368 - 65 N N 115.924 - 66 K HA 4.215 - 66 K HN 7.348 - 66 K C 176.206 - 66 K CA 57.030 - 66 K CB 32.959 - 66 K N 119.646 - 67 G HA2 3.960 - 67 G HN 7.217 - 67 G HA3 4.380 - 67 G C 169.941 - 67 G CA 44.736 - 67 G N 107.591 - 68 P HA 4.498 - 68 P C 175.524 - 68 P CA 63.274 - 68 P CB 32.303 - 69 V HA 4.724 - 69 V HN 8.490 - 69 V C 175.308 - 69 V CA 58.874 - 69 V CB 31.938 - 69 V N 116.840 - 70 I HA 4.638 - 70 I HN 8.320 - 70 I C 173.733 - 70 I CA 60.549 - 70 I CB 40.413 - 70 I N 121.186 - 71 A HA 5.301 - 71 A HN 9.005 - 71 A C 176.422 - 71 A CA 49.341 - 71 A CB 22.517 - 71 A N 131.771 - 72 L HA 4.738 - 72 L HN 9.350 - 72 L C 174.130 - 72 L CA 53.502 - 72 L CB 45.199 - 72 L N 126.051 - 73 E HA 4.080 - 73 E HN 7.505 - 73 E C 175.384 - 73 E CA 53.665 - 73 E CB 32.667 - 73 E N 122.919 - 74 F HA 5.822 - 74 F HN 8.692 - 74 F C 175.075 - 74 F CA 56.422 - 74 F CB 43.900 - 74 F N 126.484 - 75 N HA 5.822 - 75 N HN 9.595 - 75 N C 173.757 - 75 N CA 53.087 - 75 N CB 45.410 - 75 N N 122.417 - 76 G HA2 3.864 - 76 G HN 8.527 - 76 G HA3 3.864 - 76 G C 172.784 - 76 G CA 44.906 - 76 G N 115.594 - 77 D HA 4.537 - 77 D HN 8.704 - 77 D C 177.434 - 77 D CA 56.709 - 77 D CB 40.030 - 77 D N 125.125 - 78 G HA2 4.401 - 78 G HN 9.353 - 78 G HA3 3.916 - 78 G C 174.040 - 78 G CA 45.602 - 78 G N 118.866 - 79 A HA 2.528 - 79 A HN 7.849 - 79 A C 178.593 - 79 A CA 55.498 - 79 A CB 18.660 - 79 A N 124.554 - 80 V HA 3.490 - 80 V HN 8.579 - 80 V C 177.213 - 80 V CA 67.198 - 80 V CB 30.802 - 80 V N 118.418 - 81 E HA 3.821 - 81 E HN 8.187 - 81 E C 179.711 - 81 E CA 59.740 - 81 E CB 29.614 - 81 E N 121.733 - 82 V HA 3.560 - 82 V HN 8.077 - 82 V C 177.105 - 82 V CA 66.694 - 82 V CB 31.217 - 82 V N 121.749 - 83 C HA 3.849 - 83 C HN 8.250 - 83 C C 177.246 - 83 C CA 63.770 - 83 C CB 27.835 - 83 C N 123.454 - 84 Q HA 3.716 - 84 Q HN 8.246 - 84 Q C 178.633 - 84 Q CA 59.429 - 84 Q CB 28.081 - 84 Q N 117.957 - 85 L HA 4.100 - 85 L HN 7.491 - 85 L C 179.817 - 85 L CA 58.404 - 85 L CB 41.889 - 85 L N 122.871 - 86 I HA 3.699 - 86 I HN 8.263 - 86 I C 178.929 - 86 I CA 65.126 - 86 I CB 38.267 - 86 I N 123.149 - 87 V HA 3.788 - 87 V HN 8.793 - 87 V C 178.580 - 87 V CA 67.302 - 87 V CB 31.568 - 87 V N 122.300 - 88 N HA 4.490 - 88 N HN 7.893 - 88 N C 178.560 - 88 N CA 55.780 - 88 N CB 39.019 - 88 N N 119.389 - 89 E HA 4.255 - 89 E HN 7.901 - 89 E C 178.560 - 89 E CA 58.707 - 89 E CB 30.830 - 89 E N 120.615 - 90 I HA 4.038 - 90 I HN 8.372 - 90 I C 176.687 - 90 I CA 62.773 - 90 I CB 38.870 - 90 I N 117.613 - 91 F HA 5.039 - 91 F HN 7.524 - 91 F C 176.687 - 91 F CA 56.656 - 91 F CB 38.870 - 91 F N 121.139 - 94 T HA 4.385 - 94 T HN 8.173 - 94 T C 173.583 - 94 T CA 62.628 - 94 T CB 70.133 - 94 T N 121.642 - 95 K HA 4.490 - 95 K HN 8.663 - 95 K C 175.039 - 95 K CA 56.641 - 95 K CB 32.641 - 95 K N 129.936 - 96 M HA 4.846 - 96 M HN 8.286 - 96 M C 173.948 - 96 M CA 55.335 - 96 M CB 35.404 - 96 M N 124.090 - 97 F HA 4.727 - 97 F HN 8.710 - 97 F C 173.210 - 97 F CA 57.687 - 97 F CB 41.197 - 97 F N 125.450 - 98 V HA 4.674 - 98 V HN 7.104 - 98 V C 174.635 - 98 V CA 60.041 - 98 V CB 35.215 - 98 V N 129.548 - 99 S HA 4.432 - 99 S HN 8.179 - 99 S C 172.382 - 99 S CA 61.029 - 99 S CB 65.291 - 99 S N 124.471 - 100 E HA 4.297 - 100 E HN 9.034 - 100 E C 176.896 - 100 E CA 58.611 - 100 E CB 30.937 - 100 E N 123.553 - 101 S HA 4.440 - 101 S HN 8.299 - 101 S C 174.525 - 101 S CA 58.775 - 101 S CB 63.587 - 101 S N 125.455 - 102 K HA 4.298 - 102 K HN 8.217 - 102 K C 177.938 - 102 K CA 59.212 - 102 K CB 32.075 - 102 K N 119.219 - 103 E HA 4.759 - 103 E HN 8.732 - 103 E CA 59.527 - 103 E N 121.115 - 104 T HA 4.548 - 104 T HN 8.358 - 104 T C 177.146 - 104 T CA 62.794 - 104 T CB 69.087 - 104 T N 124.765 - 105 A HA 4.454 - 105 A HN 8.151 - 105 A C 179.185 - 105 A CA 55.382 - 105 A CB 20.259 - 105 A N 128.901 - 106 S HA 3.989 - 106 S HN 7.851 - 106 S C 177.248 - 106 S CA 61.466 - 106 S CB 61.792 - 106 S N 113.885 - 107 G HA2 4.031 - 107 G HN 7.909 - 107 G HA3 3.929 - 107 G C 176.259 - 107 G CA 46.725 - 107 G N 113.148 - 108 D HA 4.530 - 108 D HN 8.095 - 108 D CA 57.256 - 108 D CB 40.628 - 108 D N 127.448 - 109 V HA 3.584 - 109 V HN 8.245 - 109 V CA 67.034 - 109 V CB 31.919 - 109 V N 121.857 - 110 D HA 4.755 - 110 D HN 8.037 - 110 D C 178.987 - 110 D CA 57.631 - 110 D CB 41.398 - 110 D N 122.365 - 111 S HA 4.483 - 111 S HN 8.522 - 111 S C 174.142 - 111 S CA 61.538 - 111 S CB 63.963 - 111 S N 117.334 - 112 F HA 4.450 - 112 F HN 8.327 - 112 F C 176.597 - 112 F CB 39.638 - 112 F N 125.489 - 113 Y HA 4.120 - 113 Y HN 8.430 - 113 Y C 177.270 - 113 Y CA 60.563 - 113 Y CB 37.780 - 113 Y N 119.770 - 114 N HA 4.708 - 114 N HN 7.897 - 114 N C 175.895 - 114 N CA 54.633 - 114 N CB 39.116 - 114 N N 119.250 - 115 F HA 4.420 - 115 F HN 7.448 - 115 F C 175.906 - 115 F CA 58.610 - 115 F CB 38.988 - 115 F N 121.917 - 116 A HA 3.863 - 116 A HN 8.043 - 116 A C 177.343 - 116 A CA 53.248 - 116 A CB 19.003 - 116 A N 126.563 - -S2 -2 0.533435440306 K -3 0.583752201959 S -4 0.6761675171 S -5 0.756197957508 D -6 0.798136170435 E -7 0.835151066152 S -8 0.871057770467 C -9 0.89925358484 L -10 0.904453487693 V -11 0.866966067269 V -12 0.776929414297 L -13 0.681787533841 F -14 0.6831193306 A -15 0.730034021168 G -16 0.839738841681 D -17 0.865858780725 Y -18 0.896068595647 T -19 0.891811667598 I -20 0.88346155334 A -21 0.866019711018 N -22 0.854475202751 A -23 0.846778941403 R -24 0.848202419255 K -25 0.868024621989 L -26 0.894358731708 I -27 0.911597090205 D -28 0.908446612197 E -29 0.893240741141 M -30 0.870952826667 V -31 0.786827787759 G -32 0.72050649738 K -33 0.683958566848 G -34 0.722435056228 F -35 0.781733177001 F -36 0.841878883437 L -37 0.87337152253 V -38 0.889727466152 Q -39 0.892234714554 T -40 0.894938057097 K -41 0.889360561498 E -42 0.865550120618 V -43 0.827093674562 S -44 0.821284831243 M -45 0.844173591056 K -46 0.889292296106 A -47 0.906481943429 E -48 0.90715547571 D -49 0.893769317215 A -50 0.876401603998 Q -51 0.85661165686 R -52 0.842311834986 V -53 0.84260872258 F -54 0.83738187064 R -55 0.850288099277 E -56 0.849527137429 K -57 0.874290153239 A -58 0.870493945838 P -59 0.882387432258 D -60 0.868880749295 F -61 0.869526128814 L -62 0.835651163777 P -63 0.808894034 L -64 0.758379160867 L -65 0.744652307809 N -66 0.727905700888 K -67 0.763307701955 G -68 0.793173968207 P -69 0.853062247028 V -70 0.881085672872 I -71 0.901123401475 A -72 0.898864537481 L -73 0.89445618791 E -74 0.887074723807 F -75 0.880574228005 N -76 0.863962318164 G -77 0.867197148262 D -78 0.871693862025 G -79 0.89896387065 A -80 0.906460693923 V -81 0.917120602842 E -82 0.91478723248 V -83 0.91651909961 C -84 0.911306328012 Q -85 0.905289019494 L -86 0.901790387009 I -87 0.895857921391 V -88 0.87225064535 N -89 0.837926299073 E -90 0.807880273594 I -91 0.804368878181 F -94 0.783774608135 T -95 0.779178615779 K -96 0.803800252172 M -97 0.831907462684 F -98 0.861413684024 V -99 0.828034542477 S -100 0.789035736032 E -101 0.770302690383 S -102 0.798975258918 K -103 0.835405278599 E -104 0.854849142119 T -105 0.847949335574 A -106 0.859723337522 S -107 0.873915865609 G -108 0.903456729209 D -109 0.903919285335 V -110 0.885810792314 D -111 0.847030616303 S -112 0.818281427708 F -113 0.786626692327 Y -114 0.72560683834 N -115 0.650828933058 F -116 0.607682232736 A - -pH -6.00 diff --git a/train_model/shifts/6754.tab b/train_model/shifts/6754.tab deleted file mode 100644 index d87e32b..0000000 --- a/train_model/shifts/6754.tab +++ /dev/null @@ -1,551 +0,0 @@ -REMARK 9 A HN 8.280 30.677 16.836 -REMARK 9 A HA 4.340 30.677 16.836 -REMARK 9 A CA 52.035 30.677 16.836 -REMARK 9 A CB 19.245 30.677 16.836 -REMARK 9 A N 123.946 30.677 16.836 -REMARK 10 D HN 8.370 36.487 16.836 -REMARK 10 D HA 4.430 36.487 16.836 -REMARK 10 D CA 55.325 36.487 16.836 -REMARK 10 D CB 40.935 36.487 16.836 -REMARK 10 D N 119.526 36.487 16.836 -REMARK 11 A HN 8.060 37.910 16.836 -REMARK 11 A HA 4.420 37.910 16.836 -REMARK 11 A CA 52.125 37.910 16.836 -REMARK 11 A CB 18.825 37.910 16.836 -REMARK 11 A N 121.546 37.910 16.836 -REMARK 12 G HN 8.301 34.200 16.836 -REMARK 12 G HA2 4.260 34.200 16.836 -REMARK 12 G HA3 3.900 34.200 16.836 -REMARK 12 G CA 45.255 34.200 16.836 -REMARK 12 G N 107.846 34.200 16.836 -REMARK 86 K HN 6.780 30.223 16.836 -REMARK 86 K HA 4.040 30.223 16.836 -REMARK 86 K CA 56.625 30.223 16.836 -REMARK 86 K CB 33.325 30.223 16.836 -REMARK 86 K CG 25.420 30.223 16.836 -REMARK 86 K N 120.986 30.223 16.836 - -DATA SEQUENCE RRRVTVRKAD AGGLGISIKG GRENKMPILI SKIFKGLAAD QTEALFVGDA -DATA SEQUENCE ILSVNGEDLS SATHDEAVQA LKKTGKEVVL EVKYMKE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 R HN 8.670 - 1 R HA 4.300 - 1 R CA 56.075 - 1 R CB 28.905 - 1 R CG 25.095 - 1 R N 124.566 - 2 R HN 9.330 - 2 R HA 4.820 - 2 R CA 56.075 - 2 R CB 31.485 - 2 R CG 27.555 - 2 R N 124.726 - 3 R HN 8.520 - 3 R HA 5.150 - 3 R CA 54.955 - 3 R CB 31.835 - 3 R CG 27.905 - 3 R N 123.076 - 4 V HN 9.280 - 4 V HA 4.300 - 4 V CA 61.465 - 4 V CB 36.315 - 4 V N 128.286 - 5 T HN 8.670 - 5 T HA 4.900 - 5 T CA 62.545 - 5 T CB 69.155 - 5 T N 124.566 - 6 V HN 9.460 - 6 V HA 4.010 - 6 V CA 60.925 - 6 V CB 33.185 - 6 V N 128.376 - 7 R HN 8.390 - 7 R HA 4.930 - 7 R CA 54.955 - 7 R CB 30.515 - 7 R CG 27.985 - 7 R N 127.646 - 8 K HN 8.670 - 8 K HA 4.070 - 8 K CA 56.445 - 8 K CB 33.445 - 8 K CG 24.375 - 8 K N 123.016 - 13 G HN 8.050 - 13 G HA2 4.040 - 13 G HA3 4.040 - 13 G CA 45.635 - 13 G N 108.086 - 14 L HA 4.100 - 14 L CA 56.845 - 14 L CB 43.215 - 14 L CG 27.365 - 15 G HN 8.610 - 15 G HA2 4.110 - 15 G HA3 3.770 - 15 G CA 47.875 - 15 G N 104.796 - 16 I HN 7.590 - 16 I HA 5.210 - 16 I CA 59.375 - 16 I CB 42.665 - 16 I N 114.066 - 17 S HN 8.550 - 17 S HA 5.010 - 17 S CA 57.075 - 17 S CB 65.205 - 17 S N 118.796 - 18 I HN 8.570 - 18 I HA 5.620 - 18 I CA 58.755 - 18 I CB 43.045 - 18 I N 116.796 - 19 K HN 9.340 - 19 K HA 4.830 - 19 K CA 54.395 - 19 K CB 36.445 - 19 K CG 21.925 - 19 K N 120.556 - 20 G HN 8.700 - 20 G HA2 5.160 - 20 G HA3 3.750 - 20 G CA 44.735 - 20 G N 106.926 - 21 G HN 7.080 - 21 G HA2 4.810 - 21 G HA3 3.730 - 21 G CA 44.145 - 21 G N 110.296 - 22 R HN 8.560 - 22 R HA 4.030 - 22 R CA 59.615 - 22 R CB 30.165 - 22 R CG 26.485 - 22 R N 123.046 - 23 E HN 7.190 - 23 E HA 4.330 - 23 E CA 58.675 - 23 E CB 27.545 - 23 E CG 35.735 - 24 N HN 8.050 - 24 N HA 4.990 - 24 N CA 52.855 - 24 N CB 40.415 - 24 N N 119.276 - 25 K HN 8.160 - 25 K HA 3.910 - 25 K CA 57.005 - 25 K CB 29.505 - 25 K CG 25.555 - 25 K N 116.096 - 26 M HN 7.420 - 26 M HA 4.990 - 26 M CA 53.465 - 26 M CB 37.435 - 26 M CG 31.642 - 26 M N 117.276 - 27 P HA 4.670 - 27 P CA 62.035 - 27 P CB 32.265 - 28 I HN 8.460 - 28 I HA 4.370 - 28 I CA 58.235 - 28 I CB 34.075 - 28 I N 119.506 - 29 L HN 8.670 - 29 L HA 5.280 - 29 L CA 52.725 - 29 L CB 45.945 - 29 L CG 26.435 - 29 L N 128.376 - 30 I HN 9.140 - 30 I HA 4.170 - 30 I CA 63.875 - 30 I CB 37.075 - 30 I N 120.356 - 31 S HN 9.410 - 31 S HA 4.570 - 31 S CA 58.025 - 31 S CB 64.645 - 31 S N 126.326 - 32 K HN 7.400 - 32 K HA 4.190 - 32 K CA 56.815 - 32 K CB 36.315 - 32 K CG 24.975 - 32 K N 122.066 - 33 I HN 8.460 - 33 I HA 4.390 - 33 I CA 59.835 - 33 I CB 39.115 - 33 I N 125.326 - 34 F HN 8.290 - 34 F HA 4.390 - 34 F CA 57.995 - 34 F CB 38.735 - 34 F N 126.986 - 35 K HN 8.980 - 35 K HA 4.290 - 35 K CA 56.815 - 35 K CB 30.465 - 35 K CG 27.385 - 35 K N 128.466 - 36 G HN 8.285 - 36 G HA2 3.990 - 36 G HA3 3.860 - 36 G CA 45.265 - 36 G N 110.346 - 37 L HN 7.130 - 37 L HA 4.220 - 37 L CA 54.955 - 37 L CB 41.155 - 37 L CG 27.185 - 37 L N 120.856 - 38 A HN 7.730 - 38 A HA 3.960 - 38 A CA 56.635 - 38 A CB 19.545 - 38 A N 118.756 - 39 A HN 8.170 - 39 A HA 3.990 - 39 A CA 55.125 - 39 A CB 19.145 - 39 A N 118.976 - 40 D HN 9.080 - 40 D HA 4.260 - 40 D CA 57.075 - 40 D CB 42.775 - 40 D N 124.686 - 41 Q HN 7.930 - 41 Q HA 4.100 - 41 Q CA 57.935 - 41 Q CB 28.675 - 41 Q CG 34.055 - 41 Q N 114.886 - 42 T HN 7.410 - 42 T HA 4.140 - 42 T CA 64.275 - 42 T CB 70.115 - 42 T N 107.646 - 43 E HN 7.670 - 43 E HA 4.000 - 43 E CA 57.565 - 43 E CB 28.065 - 43 E CG 36.905 - 43 E N 116.076 - 44 A HN 7.820 - 44 A HA 4.510 - 44 A CA 51.755 - 44 A CB 22.125 - 44 A N 119.426 - 45 L HN 7.420 - 45 L HA 4.340 - 45 L CA 52.895 - 45 L CB 46.385 - 45 L N 119.786 - 46 F HN 9.270 - 46 F HA 4.630 - 46 F CA 56.445 - 46 F CB 42.275 - 46 F N 120.066 - 47 V HN 8.670 - 47 V HA 3.490 - 47 V CA 65.205 - 47 V CB 30.955 - 47 V N 122.456 - 48 G HN 8.740 - 48 G HA2 4.470 - 48 G HA3 3.480 - 48 G CA 44.725 - 48 G N 116.566 - 49 D HN 8.200 - 49 D HA 5.070 - 49 D CA 55.615 - 49 D CB 42.095 - 49 D N 121.116 - 50 A HN 9.130 - 50 A HA 5.470 - 50 A CA 49.705 - 50 A CB 19.915 - 50 A N 124.306 - 51 I HN 8.830 - 51 I HA 4.220 - 51 I CA 61.815 - 51 I CB 37.965 - 51 I N 120.626 - 52 L HN 9.200 - 52 L HA 4.250 - 52 L CA 54.985 - 52 L CB 42.465 - 52 L CG 26.905 - 52 L N 127.576 - 53 S HN 7.840 - 53 S HA 5.230 - 53 S CA 57.245 - 53 S CB 65.385 - 53 S N 111.476 - 54 V HN 8.170 - 54 V HA 4.640 - 54 V CA 60.015 - 54 V CB 34.255 - 54 V N 118.826 - 55 N HN 9.960 - 55 N HA 4.470 - 55 N CA 54.165 - 55 N CB 36.685 - 55 N N 128.806 - 56 G HN 8.760 - 56 G HA2 4.190 - 56 G HA3 3.570 - 56 G CA 45.155 - 56 G N 103.326 - 57 E HN 8.140 - 57 E HA 4.380 - 57 E CA 55.325 - 57 E CB 29.605 - 57 E CG 35.595 - 57 E N 123.326 - 58 D HN 8.600 - 58 D HA 4.430 - 58 D CA 55.225 - 58 D CB 41.555 - 58 D N 126.306 - 59 L HN 8.720 - 59 L HA 4.700 - 59 L CA 53.645 - 59 L N 128.566 - 60 S HN 9.010 - 60 S HA 4.260 - 60 S CA 62.405 - 60 S CB 62.835 - 60 S N 120.046 - 61 S HN 8.510 - 61 S HA 4.730 - 61 S CA 56.445 - 61 S CB 63.675 - 61 S N 116.126 - 62 A HN 7.060 - 62 A HA 4.600 - 62 A CA 52.185 - 62 A CB 20.585 - 62 A N 124.016 - 63 T HN 8.650 - 63 T HA 5.010 - 63 T CA 60.705 - 63 T CB 70.795 - 63 T N 112.766 - 64 H HN 10.080 - 64 H HA 3.870 - 64 H CA 62.035 - 64 H CB 28.935 - 64 H N 122.666 - 65 D HN 8.910 - 65 D HA 4.340 - 65 D CA 57.375 - 65 D CB 40.975 - 65 D N 116.066 - 66 E HN 7.830 - 66 E HA 3.880 - 66 E CA 59.055 - 66 E CB 30.055 - 66 E CG 37.265 - 66 E N 119.736 - 67 A HN 8.170 - 67 A HA 4.000 - 67 A CA 55.125 - 67 A CB 19.145 - 67 A N 123.336 - 68 V HN 8.370 - 68 V HA 3.350 - 68 V CA 67.005 - 68 V CB 31.845 - 68 V N 118.556 - 69 Q HN 7.940 - 69 Q HA 3.960 - 69 Q CA 58.495 - 69 Q CB 28.015 - 69 Q CG 33.515 - 69 Q N 117.356 - 70 A HN 7.950 - 70 A HA 4.090 - 70 A CA 54.835 - 70 A CB 17.865 - 70 A N 121.986 - 71 L HN 7.960 - 71 L HA 3.960 - 71 L CA 57.005 - 71 L CB 41.355 - 71 L CG 27.365 - 71 L N 115.516 - 72 K HN 7.970 - 72 K HA 4.170 - 72 K CA 58.305 - 72 K CB 32.765 - 72 K CG 25.455 - 72 K N 121.056 - 73 K HN 7.400 - 73 K HA 4.420 - 73 K CA 56.075 - 73 K CB 32.255 - 73 K CG 24.945 - 73 K N 119.336 - 74 T HN 7.400 - 74 T HA 4.210 - 74 T CA 61.465 - 74 T CB 71.575 - 74 T N 110.946 - 75 G HN 8.510 - 75 G HA2 4.290 - 75 G HA3 3.830 - 75 G CA 44.165 - 75 G N 110.796 - 76 K HN 8.252 - 76 K HA 4.090 - 76 K CA 58.675 - 76 K CB 33.445 - 76 K N 119.946 - 77 E HN 7.790 - 77 E HA 5.000 - 77 E CA 54.955 - 77 E CB 32.395 - 77 E CG 37.085 - 77 E N 116.496 - 78 V HN 8.940 - 78 V HA 4.620 - 78 V CA 60.585 - 78 V CB 34.895 - 78 V N 125.556 - 79 V HN 8.710 - 79 V HA 4.700 - 79 V CA 61.285 - 79 V CB 32.585 - 79 V N 126.826 - 80 L HN 9.530 - 80 L HA 5.200 - 80 L CA 53.285 - 80 L CB 44.705 - 80 L CG 27.215 - 80 L N 131.126 - 81 E HN 7.900 - 81 E HA 5.490 - 81 E CA 55.325 - 81 E CB 31.255 - 81 E CG 37.075 - 81 E N 121.306 - 82 V HN 9.040 - 82 V HA 5.860 - 82 V CA 57.995 - 82 V CB 37.245 - 82 V N 117.246 - 83 K HN 8.530 - 83 K HA 4.220 - 83 K N 119.046 - 84 Y HN 9.040 - 84 Y HA 4.950 - 84 Y CA 59.805 - 84 Y CB 38.175 - 84 Y N 129.036 - 85 M HN 7.830 - 85 M HA 4.570 - 85 M CA 54.575 - 85 M CB 32.765 - 85 M CG 32.765 - 85 M N 127.246 - 87 E HN 7.910 - 87 E HA 4.040 - 87 E CA 58.155 - 87 E CB 31.275 - 87 E CG 36.705 - 87 E N 128.006 - -S2 -1 0.747346900024 R -2 0.776480568465 R -3 0.829964210282 R -4 0.852570368882 V -5 0.856425552437 T -6 0.82988603016 V -7 0.766776654889 R -8 0.626860733341 K -13 0.497370011678 G -14 0.693777990623 L -15 0.819511570854 G -16 0.892762672876 I -17 0.911246340853 S -18 0.924752919978 I -19 0.908650715305 K -20 0.892194239366 G -21 0.877429999389 G -22 0.856985933483 R -23 0.83042204286 E -24 0.804057372346 N -25 0.804254952585 K -26 0.823324676916 M -27 0.857923542982 P -28 0.881458331273 I -29 0.885074602754 L -30 0.826453102789 I -31 0.779097364461 S -32 0.726879179316 K -33 0.712612778036 I -34 0.647451332877 F -35 0.605107446522 K -36 0.62542104923 G -37 0.713515498747 L -38 0.842195206325 A -39 0.883822955835 A -40 0.900326073393 D -41 0.882141908437 Q -42 0.869666090534 T -43 0.855189707847 E -44 0.84179604222 A -45 0.836169938616 L -46 0.835408874377 F -47 0.854757463273 V -48 0.875848865957 G -49 0.888061446011 D -50 0.871125222901 A -51 0.818804753428 I -52 0.808434048371 L -53 0.824188927075 S -54 0.857778816946 V -55 0.828049547368 N -56 0.80144292623 G -57 0.798229828734 E -58 0.837205926978 D -59 0.861790215804 L -60 0.864829400995 S -61 0.844969274383 S -62 0.857366965872 A -63 0.886046011618 T -64 0.924263782949 H -65 0.919618825595 D -66 0.907254277396 E -67 0.895176647978 A -68 0.895081892586 V -69 0.884737906249 Q -70 0.857705462908 A -71 0.814722300303 L -72 0.759260357083 K -73 0.724498624512 K -74 0.717644110132 T -75 0.750569205735 G -76 0.80184991365 K -77 0.848514992209 E -78 0.882228943396 V -79 0.894329344935 V -80 0.914929782902 L -81 0.926140886929 E -82 0.936528605509 V -83 0.900729467415 K -84 0.865566280722 Y -85 0.832019950215 M -87 0.811770550866 E - -pH -7.00 diff --git a/train_model/shifts/6758.tab b/train_model/shifts/6758.tab deleted file mode 100644 index 75173e3..0000000 --- a/train_model/shifts/6758.tab +++ /dev/null @@ -1,1136 +0,0 @@ -REMARK 12 D HN 8.320 48.510 18.301 -REMARK 12 D C 177.857 48.510 18.301 -REMARK 12 D CA 54.120 48.510 18.301 -REMARK 12 D CB 42.200 48.510 18.301 -REMARK 12 D N 122.670 48.510 18.301 -REMARK 13 L HN 8.480 41.503 18.301 -REMARK 13 L C 176.890 41.503 18.301 -REMARK 13 L CA 56.960 41.503 18.301 -REMARK 13 L CB 41.930 41.503 18.301 -REMARK 13 L N 122.390 41.503 18.301 -REMARK 15 D CA 55.060 34.383 18.301 -REMARK 15 D CB 41.320 34.383 18.301 -REMARK 85 S HN 7.680 35.073 18.301 -REMARK 85 S C 174.355 35.073 18.301 -REMARK 85 S CA 58.440 35.073 18.301 -REMARK 85 S CB 64.060 35.073 18.301 -REMARK 85 S N 113.480 35.073 18.301 -REMARK 86 T HN 8.100 44.450 18.301 -REMARK 86 T C 175.602 44.450 18.301 -REMARK 86 T CA 63.050 44.450 18.301 -REMARK 86 T CB 69.130 44.450 18.301 -REMARK 86 T N 113.340 44.450 18.301 -REMARK 87 N HN 7.800 48.867 18.301 -REMARK 100 V HN 8.020 33.920 18.301 -REMARK 100 V C 174.536 33.920 18.301 -REMARK 100 V CA 60.770 33.920 18.301 -REMARK 100 V CB 32.120 33.920 18.301 -REMARK 100 V N 116.170 33.920 18.301 -REMARK 101 D HN 8.880 43.627 18.301 -REMARK 101 D CA 57.350 43.627 18.301 -REMARK 101 D CB 44.050 43.627 18.301 -REMARK 101 D N 121.960 43.627 18.301 -REMARK 102 A C 178.314 48.167 18.301 -REMARK 102 A CA 54.320 48.167 18.301 -REMARK 102 A CB 18.730 48.167 18.301 -REMARK 103 L HN 8.190 48.613 18.301 -REMARK 103 L C 177.985 48.613 18.301 -REMARK 103 L CA 54.420 48.613 18.301 -REMARK 103 L CB 41.900 48.613 18.301 -REMARK 103 L N 118.290 48.613 18.301 -REMARK 104 G HN 7.820 43.800 18.301 -REMARK 104 G C 174.787 43.800 18.301 -REMARK 104 G CA 45.380 43.800 18.301 -REMARK 104 G N 108.950 43.800 18.301 -REMARK 105 G HN 7.870 34.457 18.301 -REMARK 105 G C 174.253 34.457 18.301 -REMARK 105 G CA 45.000 34.457 18.301 -REMARK 105 G N 107.540 34.457 18.301 -REMARK 233 R HN 7.360 31.160 18.301 -REMARK 233 R CA 52.720 31.160 18.301 -REMARK 233 R CB 31.290 31.160 18.301 -REMARK 233 R N 129.740 31.160 18.301 -REMARK 247 R HN 8.110 40.620 18.301 -REMARK 247 R C 176.404 40.620 18.301 -REMARK 247 R CA 56.870 40.620 18.301 -REMARK 247 R CB 29.970 40.620 18.301 -REMARK 247 R N 121.110 40.620 18.301 -REMARK 248 T HN 7.770 44.453 18.301 -REMARK 248 T C 173.722 44.453 18.301 -REMARK 248 T CA 61.840 44.453 18.301 -REMARK 248 T CB 69.740 44.453 18.301 -REMARK 248 T N 113.620 44.453 18.301 -REMARK 249 Q HN 8.140 44.317 18.301 -REMARK 249 Q C 176.116 44.317 18.301 -REMARK 249 Q CA 56.120 44.317 18.301 -REMARK 249 Q CB 29.370 44.317 18.301 -REMARK 249 Q N 122.100 44.317 18.301 -REMARK 250 I HN 8.110 40.083 18.301 -REMARK 250 I C 173.941 40.083 18.301 -REMARK 250 I CA 61.200 40.083 18.301 -REMARK 250 I CB 38.630 40.083 18.301 -REMARK 250 I N 122.020 40.083 18.301 -REMARK 251 S HN 8.300 33.770 18.301 -REMARK 251 S CA 58.580 33.770 18.301 -REMARK 251 S CB 63.890 33.770 18.301 -REMARK 251 S N 120.320 33.770 18.301 -REMARK 262 R HN 7.930 32.700 18.301 -REMARK 262 R CA 58.160 32.700 18.301 -REMARK 262 R CB 31.420 32.700 18.301 -REMARK 262 R N 130.020 32.700 18.301 - -DATA SEQUENCE MAHHHHHHVG TDLTDFRVAT WNLQGASATT ESKWNINVRQ LISGENAVDI -DATA SEQUENCE LAVQEAGSPP STAVDTGRVI PSPGIPVREL IWNLSTNSRP QQVYIYFSAV -DATA SEQUENCE DALGGRVNLA LVSNRRADEV FVLSPVRQGG RPLLGIRIGN DAFFTAHAIA -DATA SEQUENCE MRNNDAPALV EEVYNFFRDS RDPVHQALNW MILGDFNREP ADLEMNLTVP -DATA SEQUENCE VRRASEIISP AAATQTSQRT LDYAVAGNSV AFRPSPLQAG IVYGARRTQI -DATA SEQUENCE SSDHFPVGVS RR -DATA SEQUENCE SSDHFPVGVS RR - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 16 F HN 7.520 - 16 F C 175.574 - 16 F CA 57.350 - 16 F CB 41.970 - 16 F N 117.720 - 17 R HN 9.560 - 17 R C 175.958 - 17 R CA 56.070 - 17 R CB 32.090 - 17 R N 125.920 - 18 V HN 8.380 - 18 V C 174.860 - 18 V CA 59.020 - 18 V CB 35.640 - 19 A HN 8.590 - 19 A C 174.999 - 19 A CA 51.640 - 19 A CB 23.680 - 19 A N 122.100 - 20 T HN 8.840 - 20 T C 171.647 - 20 T CA 58.390 - 20 T CB 70.430 - 20 T N 116.020 - 21 W HN 9.000 - 21 W C 175.879 - 21 W CA 54.980 - 21 W CB 33.070 - 21 W N 129.170 - 26 A C 172.570 - 26 A CA 51.180 - 26 A CB 21.700 - 27 S HN 6.540 - 27 S CA 57.250 - 27 S CB 68.560 - 28 A CA 52.230 - 28 A CB 21.350 - 29 T HN 8.020 - 29 T CA 61.300 - 29 T CB 70.600 - 29 T N 110.650 - 34 W C 176.271 - 34 W CA 56.670 - 34 W CB 29.770 - 34 W N 116.170 - 35 N HN 8.190 - 35 N C 174.526 - 35 N CA 53.420 - 35 N CB 38.900 - 35 N N 119.420 - 36 I HN 7.830 - 36 I C 175.495 - 36 I CA 58.310 - 36 I CB 39.400 - 36 I N 121.540 - 41 L HN 7.520 - 41 L C 177.869 - 41 L CA 56.700 - 41 L CB 43.790 - 41 L N 118.430 - 42 I HN 7.360 - 42 I C 173.996 - 42 I CA 60.030 - 42 I CB 39.630 - 42 I N 109.660 - 43 S HN 7.360 - 43 S C 173.307 - 43 S CA 57.210 - 43 S CB 66.500 - 43 S N 114.040 - 44 G HN 8.240 - 44 G C 174.811 - 44 G CA 43.750 - 44 G N 108.810 - 45 E HN 8.500 - 45 E C 176.257 - 45 E CA 58.330 - 45 E CB 29.880 - 45 E N 120.410 - 46 N HN 8.630 - 46 N CA 52.670 - 46 N CB 38.290 - 46 N N 118.570 - 47 A HN 6.930 - 47 A C 179.077 - 47 A CA 52.800 - 47 A CB 19.900 - 47 A N 121.400 - 48 V HN 7.840 - 48 V C 177.618 - 48 V CA 60.630 - 48 V CB 29.930 - 48 V N 117.160 - 49 D HN 8.390 - 49 D C 175.482 - 49 D CA 56.360 - 49 D CB 39.440 - 49 D N 114.890 - 50 I HN 8.510 - 50 I C 177.170 - 50 I CA 62.730 - 50 I CB 38.200 - 50 I N 117.750 - 51 L HN 7.430 - 51 L C 175.492 - 51 L CA 58.160 - 51 L CB 39.080 - 51 L N 117.300 - 52 A HN 7.880 - 52 A CA 52.550 - 52 A CB 19.630 - 52 A N 125.410 - 53 V HN 7.950 - 53 V CA 61.220 - 53 V CB 32.630 - 53 V N 116.020 - 54 Q CA 58.590 - 54 Q CB 30.460 - 55 E HN 7.500 - 55 E C 175.944 - 55 E CA 57.210 - 55 E CB 30.460 - 55 E N 114.040 - 56 A HN 7.000 - 56 A CA 51.220 - 56 A CB 21.610 - 56 A N 124.080 - 61 S C 175.328 - 61 S CA 61.190 - 61 S CB 62.320 - 62 T HN 7.140 - 62 T C 175.485 - 62 T CA 61.270 - 62 T CB 68.960 - 62 T N 107.820 - 63 A HN 7.110 - 63 A C 176.187 - 63 A CA 51.880 - 63 A CB 19.400 - 63 A N 126.350 - 64 V HN 8.380 - 64 V C 175.167 - 64 V CA 60.960 - 64 V CB 35.310 - 64 V N 121.260 - 65 D HN 8.470 - 65 D C 177.998 - 65 D CA 54.550 - 65 D CB 41.830 - 65 D N 128.180 - 66 T HN 8.950 - 66 T C 177.662 - 66 T CA 62.760 - 66 T CB 69.900 - 66 T N 118.710 - 67 G HN 9.570 - 67 G C 174.268 - 67 G CA 44.240 - 67 G N 112.490 - 68 R HN 7.770 - 68 R C 176.000 - 68 R CA 57.680 - 68 R CB 31.930 - 68 R N 123.800 - 69 V HN 8.740 - 69 V C 175.952 - 69 V CA 63.250 - 69 V CB 32.050 - 69 V N 130.450 - 70 I HN 8.700 - 70 I CA 58.200 - 70 I CB 40.400 - 73 P C 176.896 - 73 P CA 62.400 - 73 P CB 28.900 - 74 G HN 8.130 - 74 G C 173.693 - 74 G CA 45.460 - 74 G N 110.090 - 75 I HN 6.790 - 75 I CA 58.040 - 75 I CB 40.650 - 75 I N 119.560 - 78 R HN 8.320 - 78 R C 174.389 - 78 R CA 53.440 - 78 R CB 34.250 - 78 R N 124.510 - 79 E HN 9.230 - 79 E C 173.394 - 79 E CA 54.730 - 79 E CB 33.190 - 79 E N 123.940 - 80 L HN 9.280 - 80 L C 175.748 - 80 L CA 52.850 - 80 L CB 45.630 - 80 L N 125.748 - 81 I HN 8.920 - 81 I C 174.584 - 81 I CA 59.720 - 81 I CB 41.130 - 81 I N 120.270 - 82 W HN 9.050 - 82 W C 173.611 - 82 W CA 52.840 - 82 W CB 32.320 - 82 W N 131.580 - 83 N HN 8.600 - 83 N C 174.306 - 83 N CA 53.780 - 83 N CB 38.960 - 83 N N 127.050 - 84 L HN 8.210 - 84 L C 176.619 - 84 L CA 55.070 - 84 L CB 41.740 - 84 L N 126.630 - 91 Q HN 8.110 - 91 Q C 173.618 - 91 Q CA 55.600 - 91 Q CB 30.730 - 91 Q N 123.940 - 92 Q HN 8.480 - 92 Q C 174.535 - 92 Q CA 55.260 - 92 Q CB 30.770 - 92 Q N 123.940 - 106 R C 175.990 - 106 R CA 57.640 - 106 R CB 32.050 - 106 R N 123.800 - 107 V HN 8.580 - 107 V N 129.880 - 110 A HN 8.110 - 110 A C 175.721 - 110 A CA 50.720 - 110 A CB 23.730 - 110 A N 117.860 - 111 L HN 8.890 - 111 L C 174.944 - 111 L CA 54.700 - 111 L CB 47.950 - 111 L N 121.110 - 112 V HN 9.530 - 112 V C 174.916 - 112 V CA 60.750 - 112 V CB 33.800 - 112 V N 125.070 - 113 S HN 9.680 - 113 S C 175.013 - 113 S CA 55.750 - 113 S CB 66.200 - 113 S N 119.840 - 114 N HN 8.560 - 114 N C 174.627 - 114 N CA 53.640 - 114 N CB 37.060 - 114 N N 125.360 - 115 R HN 8.020 - 115 R C 174.792 - 115 R CA 54.420 - 115 R CB 33.810 - 115 R N 119.130 - 116 R HN 8.430 - 116 R C 175.886 - 116 R CA 56.610 - 116 R CB 30.250 - 116 R N 125.920 - 117 A HN 8.150 - 117 A C 178.993 - 117 A CA 52.340 - 117 A CB 20.570 - 117 A N 127.480 - 118 D HN 8.890 - 118 D C 176.806 - 118 D CA 57.710 - 118 D CB 41.420 - 118 D N 126.060 - 119 E HN 7.240 - 119 E C 172.439 - 119 E CA 55.020 - 119 E CB 34.770 - 119 E N 114.750 - 120 V HN 8.230 - 120 V C 173.609 - 120 V CA 61.130 - 120 V CB 33.850 - 120 V N 124.370 - 121 F HN 8.800 - 121 F C 174.214 - 121 F CA 54.220 - 121 F CB 42.290 - 121 F N 126.770 - 122 V HN 8.260 - 122 V C 174.088 - 122 V CA 61.570 - 122 V CB 34.130 - 122 V N 122.670 - 123 L HN 8.560 - 123 L C 176.032 - 123 L CA 52.520 - 123 L CB 43.030 - 123 L N 126.830 - 124 S HN 8.100 - 124 S CA 58.480 - 124 S CB 62.360 - 124 S N 116.730 - 125 P C 177.537 - 126 V HN 8.510 - 126 V C 175.345 - 126 V CA 61.280 - 126 V CB 32.080 - 126 V N 115.460 - 127 R HN 7.110 - 127 R C 174.996 - 127 R CA 53.920 - 127 R CB 33.980 - 127 R N 118.850 - 128 Q HN 8.600 - 128 Q CA 57.870 - 128 Q CB 28.180 - 128 Q N 125.360 - 129 G HN 8.630 - 129 G C 174.664 - 129 G CA 44.460 - 129 G N 116.450 - 130 G HN 8.130 - 130 G C 173.043 - 130 G CA 43.200 - 130 G N 108.530 - 131 R HN 9.840 - 131 R CA 54.060 - 131 R CB 31.140 - 131 R N 121.540 - 132 P C 173.996 - 133 L HN 7.890 - 133 L C 174.867 - 133 L CA 54.300 - 133 L CB 46.560 - 133 L N 115.600 - 134 L HN 6.870 - 134 L C 174.343 - 134 L CA 53.070 - 134 L CB 45.890 - 134 L N 122.950 - 135 G HN 9.400 - 135 G C 171.866 - 135 G CA 44.340 - 135 G N 114.190 - 136 I HN 8.610 - 136 I CA 58.570 - 136 I CB 43.030 - 136 I N 111.080 - 137 R HN 8.430 - 137 R C 175.260 - 137 R CA 53.780 - 137 R CB 34.320 - 137 R N 124.790 - 138 I HN 8.970 - 138 I C 176.214 - 138 I CA 60.690 - 138 I CB 40.660 - 138 I N 129.320 - 139 G HN 9.230 - 139 G C 174.321 - 139 G CA 47.220 - 139 G N 117.750 - 140 N HN 8.720 - 140 N C 172.697 - 140 N CA 53.330 - 140 N CB 39.310 - 140 N N 127.620 - 141 D HN 7.800 - 141 D C 172.991 - 141 D CA 52.230 - 141 D CB 44.240 - 141 D N 118.710 - 142 A HN 8.780 - 142 A C 174.965 - 142 A CA 49.950 - 142 A CB 23.400 - 142 A N 123.090 - 143 F HN 8.670 - 143 F C 174.332 - 143 F CA 56.360 - 143 F CB 43.020 - 143 F N 119.280 - 144 F HN 9.420 - 144 F CA 55.710 - 144 F CB 43.390 - 144 F N 119.560 - 145 T HN 8.950 - 145 T C 170.820 - 145 T CA 57.270 - 145 T CB 71.850 - 145 T N 115.600 - 146 A HN 7.790 - 146 A C 175.178 - 146 A CA 50.200 - 146 A CB 24.160 - 146 A N 126.630 - 147 H HN 8.950 - 147 H C 175.576 - 147 H CA 52.620 - 147 H CB 34.180 - 147 H N 120.830 - 148 A HN 8.530 - 148 A C 176.578 - 148 A CA 52.270 - 148 A CB 21.300 - 148 A N 131.140 - 149 I HN 10.220 - 149 I C 176.956 - 149 I CA 62.720 - 149 I CB 40.640 - 149 I N 124.650 - 150 A HN 8.350 - 150 A CA 51.650 - 150 A CB 16.400 - 150 A N 131.580 - 151 M HN 7.710 - 151 M C 174.717 - 151 M CA 54.750 - 151 M CB 35.320 - 151 M N 121.680 - 152 R HN 8.430 - 152 R CA 57.140 - 152 R CB 30.360 - 152 R N 122.810 - 153 N HN 8.760 - 153 N C 174.921 - 153 N CA 54.070 - 153 N CB 36.880 - 153 N N 121.110 - 154 N HN 8.120 - 154 N C 174.380 - 154 N CA 51.700 - 154 N CB 38.500 - 154 N N 117.160 - 155 D HN 9.830 - 155 D C 176.277 - 155 D CA 53.320 - 155 D CB 38.530 - 155 D N 111.150 - 156 A HN 7.610 - 156 A CA 57.380 - 156 A CB 17.710 - 156 A N 121.680 - 157 P C 178.177 - 158 A HN 7.070 - 158 A C 180.560 - 158 A CA 54.440 - 158 A CB 18.820 - 158 A N 119.980 - 159 L HN 8.420 - 159 L C 177.773 - 159 L CA 57.810 - 159 L CB 42.020 - 159 L N 123.240 - 160 V HN 7.170 - 160 V C 177.982 - 160 V CA 65.930 - 160 V CB 31.330 - 160 V N 117.160 - 161 E HN 7.830 - 161 E C 176.882 - 161 E CA 59.410 - 161 E CB 29.490 - 161 E N 118.710 - 162 E HN 7.140 - 162 E C 178.660 - 162 E CA 59.270 - 162 E CB 28.320 - 162 E N 119.840 - 163 V HN 6.820 - 163 V C 175.638 - 163 V CA 66.940 - 163 V CB 31.110 - 163 V N 121.120 - 164 Y HN 7.440 - 164 Y C 179.235 - 164 Y CA 60.620 - 164 Y CB 38.250 - 164 Y N 118.150 - 165 N HN 8.770 - 165 N C 175.605 - 165 N CA 55.280 - 165 N CB 38.070 - 165 N N 119.560 - 166 F HN 7.800 - 166 F C 177.917 - 166 F CA 60.280 - 166 F CB 39.080 - 166 F N 122.390 - 167 F HN 6.820 - 167 F C 177.651 - 167 F CA 61.500 - 167 F CB 37.680 - 167 F N 114.890 - 168 R HN 7.660 - 168 R C 177.380 - 168 R CA 59.390 - 168 R CB 30.860 - 168 R N 119.700 - 169 D HN 7.880 - 169 D CA 54.070 - 169 D N 114.610 - 170 S HN 6.950 - 170 S C 175.187 - 170 S CA 59.160 - 170 S CB 63.530 - 170 S N 116.310 - 171 R HN 8.400 - 171 R C 175.084 - 171 R CA 56.310 - 171 R CB 30.120 - 171 R N 124.080 - 172 D HN 7.940 - 172 D CA 50.720 - 172 D CB 42.420 - 172 D N 121.110 - 173 P C 178.938 - 174 V HN 7.640 - 174 V C 178.489 - 174 V CA 65.330 - 174 V CB 31.450 - 174 V N 118.430 - 175 H HN 7.420 - 175 H C 176.463 - 175 H CA 58.730 - 175 H CB 29.740 - 175 H N 117.720 - 176 Q HN 7.660 - 176 Q C 176.511 - 176 Q CA 57.860 - 176 Q CB 29.420 - 176 Q N 116.020 - 177 A HN 6.770 - 177 A C 177.196 - 177 A CA 50.880 - 177 A CB 19.120 - 177 A N 116.170 - 178 L HN 6.820 - 178 L C 177.057 - 178 L CA 55.710 - 178 L CB 41.490 - 178 L N 121.400 - 179 N HN 7.870 - 179 N C 173.721 - 179 N CA 52.780 - 179 N CB 39.260 - 179 N N 119.130 - 180 W HN 8.260 - 180 W C 175.717 - 180 W CA 52.780 - 180 W CB 33.420 - 180 W N 120.690 - 181 M HN 8.670 - 181 M C 174.702 - 181 M CA 54.950 - 181 M CB 37.500 - 181 M N 120.410 - 182 I HN 10.110 - 182 I C 174.084 - 182 I CA 60.940 - 182 I CB 41.480 - 182 I N 128.830 - 183 L HN 9.120 - 183 L C 174.159 - 183 L CA 53.970 - 183 L CB 45.760 - 183 L N 130.590 - 184 G HN 7.970 - 184 G CA 45.590 - 184 G N 106.410 - 185 D HN 6.190 - 185 D C 176.508 - 185 D CA 50.630 - 185 D CB 38.700 - 185 D N 114.330 - 186 F HN 8.530 - 186 F C 176.259 - 186 F CA 60.500 - 186 F CB 40.130 - 186 F N 122.390 - 187 N HN 8.640 - 187 N C 171.283 - 187 N CA 55.800 - 187 N CB 39.980 - 187 N N 116.450 - 188 R HN 7.220 - 188 R C 175.094 - 188 R CA 55.350 - 188 R CB 34.320 - 188 R N 112.070 - 189 E HN 9.430 - 189 E CA 56.550 - 189 E CB 28.660 - 189 E N 127.760 - 190 P C 178.009 - 191 A HN 8.380 - 191 A C 179.803 - 191 A CA 55.080 - 191 A CB 18.550 - 191 A N 118.150 - 192 D HN 6.830 - 192 D CA 56.130 - 192 D CB 42.560 - 192 D N 118.150 - 193 L HN 7.890 - 193 L C 175.548 - 193 L CA 59.330 - 193 L CB 41.590 - 193 L N 120.690 - 194 E HN 8.310 - 194 E C 178.331 - 194 E CA 60.490 - 194 E CB 30.190 - 194 E N 117.440 - 195 M HN 7.320 - 195 M C 176.120 - 195 M CA 57.160 - 195 M CB 32.840 - 195 M N 113.340 - 196 N HN 7.490 - 196 N CA 54.180 - 196 N CB 41.410 - 196 N N 116.870 - 197 L HN 7.870 - 197 L C 177.434 - 197 L CA 55.610 - 197 L CB 42.550 - 198 T HN 7.970 - 198 T CA 62.000 - 198 T CB 69.840 - 198 T N 115.460 - 199 V HN 7.830 - 199 V CA 59.830 - 199 V CB 33.040 - 199 V N 123.940 - 200 P C 176.751 - 201 V HN 7.950 - 201 V C 176.083 - 201 V CA 62.650 - 201 V CB 33.330 - 201 V N 121.110 - 202 R HN 8.190 - 202 R C 175.952 - 202 R CA 55.880 - 202 R CB 31.100 - 202 R N 125.640 - 203 R HN 8.270 - 203 R C 176.108 - 203 R CA 55.960 - 203 R CB 31.120 - 203 R N 123.940 - 204 A HN 8.290 - 204 A C 177.752 - 204 A CA 53.050 - 204 A CB 19.560 - 204 A N 126.350 - 205 S HN 8.040 - 205 S C 174.485 - 205 S CA 58.350 - 205 S CB 63.392 - 205 S N 114.750 - 207 I HN 7.930 - 207 I C 175.975 - 207 I CA 61.320 - 207 I CB 38.990 - 207 I N 122.390 - 208 I HN 8.020 - 208 I C 176.116 - 208 I CA 61.050 - 208 I CB 39.060 - 208 I N 126.060 - 209 S HN 8.220 - 209 S CA 58.150 - 209 S CB 64.050 - 209 S N 120.410 - 210 P C 176.889 - 211 A HN 8.070 - 211 A CA 52.740 - 211 A CB 19.410 - 211 A N 124.080 - 212 A HN 7.960 - 212 A CA 52.700 - 212 A CB 19.550 - 212 A N 123.380 - 213 A HN 8.030 - 213 A C 177.989 - 213 A CA 52.700 - 213 A CB 19.550 - 213 A N 123.520 - 214 T HN 7.850 - 214 T C 174.500 - 214 T CA 62.020 - 214 T CB 69.890 - 214 T N 113.200 - 216 T HN 8.040 - 216 T C 174.628 - 216 T CA 62.070 - 216 T CB 69.650 - 216 T N 115.600 - 217 S HN 8.130 - 217 S CA 58.480 - 217 S CB 64.290 - 217 S N 118.200 - 219 R HN 8.270 - 219 R CA 55.980 - 219 R CB 31.350 - 219 R N 123.060 - 220 T HN 7.990 - 220 T CA 61.880 - 220 T CB 69.770 - 220 T N 116.170 - 222 D HN 7.530 - 222 D C 174.420 - 222 D CA 52.580 - 222 D CB 42.980 - 223 Y HN 8.310 - 223 Y C 170.880 - 223 Y CA 57.610 - 223 Y CB 33.890 - 223 Y N 115.600 - 224 A HN 8.380 - 224 A C 176.040 - 224 A CA 50.190 - 224 A CB 25.040 - 224 A N 120.550 - 225 V HN 9.200 - 225 V C 174.611 - 225 V CA 61.670 - 225 V CB 35.550 - 225 V N 121.110 - 226 A HN 8.990 - 226 A C 175.496 - 226 A CA 49.990 - 226 A CB 22.710 - 226 A N 131.720 - 227 G HN 8.340 - 227 G C 171.662 - 227 G CA 44.600 - 227 G N 108.160 - 228 N HN 7.310 - 228 N C 175.926 - 228 N CA 54.580 - 228 N CB 42.180 - 228 N N 116.310 - 230 V HN 8.230 - 230 V C 175.719 - 230 V CA 62.820 - 230 V CB 34.980 - 230 V N 114.330 - 231 A HN 8.010 - 231 A C 175.145 - 231 A CA 51.440 - 231 A CB 19.090 - 231 A N 127.620 - 232 F HN 8.470 - 232 F C 174.987 - 232 F CA 59.130 - 232 F CB 39.830 - 232 F N 123.090 - 236 P C 174.541 - 237 L HN 7.730 - 237 L C 175.796 - 237 L CA 53.790 - 237 L CB 46.220 - 237 L N 125.500 - 238 Q HN 8.790 - 238 Q C 173.210 - 238 Q CA 54.110 - 238 Q CB 32.330 - 238 Q N 118.570 - 239 A HN 8.750 - 239 A C 177.058 - 239 A CA 49.190 - 239 A CB 21.810 - 239 A N 125.210 - 240 G HN 8.640 - 240 G C 172.136 - 240 G CA 44.110 - 240 G N 106.970 - 241 I HN 8.580 - 241 I C 176.393 - 241 I CA 61.180 - 241 I CB 37.770 - 241 I N 124.510 - 242 V HN 7.960 - 242 V C 174.950 - 242 V CA 62.040 - 242 V CB 31.820 - 242 V N 128.470 - 243 Y HN 7.830 - 243 Y C 176.775 - 243 Y CA 58.830 - 243 Y CB 39.130 - 243 Y N 124.650 - 244 G HN 8.120 - 244 G C 173.881 - 244 G CA 44.470 - 244 G N 109.240 - 245 A HN 7.870 - 245 A C 177.796 - 245 A CA 52.910 - 245 A CB 19.410 - 245 A N 123.940 - 246 R HN 8.040 - 246 R CA 56.360 - 246 R CB 30.490 - 246 R N 119.130 - 252 S HN 7.960 - 252 S CA 57.840 - 252 S CB 64.430 - 252 S N 117.720 - 253 D HN 8.150 - 253 D C 175.781 - 253 D CA 55.810 - 253 D CB 41.550 - 253 D N 121.960 - 256 P C 175.961 - 256 P CA 61.830 - 256 P CB 30.520 - 257 V HN 8.650 - 257 V C 175.327 - 257 V CA 61.980 - 257 V CB 34.870 - 257 V N 124.510 - 258 G HN 8.930 - 258 G C 172.953 - 258 G CA 43.170 - 258 G N 114.750 - 259 V HN 8.930 - 259 V C 174.673 - 259 V CA 61.390 - 259 V CB 34.570 - 259 V N 123.520 - 260 S HN 8.460 - 260 S C 173.136 - 260 S CA 57.060 - 260 S CB 65.980 - 260 S N 118.850 - 261 R HN 8.660 - 261 R C 175.723 - 261 R CA 56.810 - 261 R CB 31.090 - 261 R N 121.400 - -S2 -16 0.793920635193 F -17 0.820644950726 R -18 0.877566347807 V -19 0.901555345941 A -20 0.909769223847 T -21 0.901001060054 W -26 0.94823678931 A -27 0.940158614734 S -28 0.927079479905 A -29 0.779581106075 T -34 0.646597514031 W -35 0.684434958462 N -36 0.770555178029 I -41 0.838205381052 L -42 0.866632681244 I -43 0.859875383083 S -44 0.797803072181 G -45 0.751920240694 E -46 0.738191178995 N -47 0.78220426276 A -48 0.818955352114 V -49 0.851149194184 D -50 0.847635033177 I -51 0.849603577723 L -52 0.811269208738 A -53 0.798211333511 V -54 0.796564183064 Q -55 0.823235784795 E -56 0.844497775058 A -61 0.864655523002 S -62 0.848020759647 T -63 0.84636720637 A -64 0.853308948277 V -65 0.857988581069 D -66 0.832648429716 T -67 0.794657344068 G -68 0.772272469931 R -69 0.7782505648 V -70 0.803061806005 I -73 0.778216891303 P -74 0.767075763 G -75 0.799118809484 I -78 0.896342600461 R -79 0.898892369783 E -80 0.905511594849 L -81 0.898228495504 I -82 0.88503632278 W -83 0.799672601063 N -84 0.74294753425 L -91 0.794611582055 Q -92 0.764448707257 Q -106 0.780936004072 R -107 0.820838975985 V -110 0.903884088781 A -111 0.901773543565 L -112 0.884246721753 V -113 0.866848740236 S -114 0.818773196272 N -115 0.789673238889 R -116 0.785871325223 R -117 0.833445376788 A -118 0.886243036652 D -119 0.911073496999 E -120 0.898993004612 V -121 0.883055715406 F -122 0.856112914638 V -123 0.834208978997 L -124 0.802721771801 S -125 0.809565590902 P -126 0.824188277562 V -127 0.848000285102 R -128 0.814558567887 Q -129 0.791357051058 G -130 0.793970323898 G -131 0.837222041271 R -132 0.884076323028 P -133 0.908011833173 L -134 0.921397461247 L -135 0.918936194512 G -136 0.908050188238 I -137 0.881776270004 R -138 0.852814016968 I -139 0.842547439338 G -140 0.855667985995 N -141 0.880513330048 D -142 0.898232510408 A -143 0.908594600333 F -144 0.92058783992 F -145 0.927837441093 T -146 0.917444184472 A -147 0.8993113346 H -148 0.868863162313 A -149 0.858060121923 I -150 0.830204527436 A -151 0.800527412202 M -152 0.755427965012 R -153 0.7551242308 N -154 0.796372685959 N -155 0.864565404303 D -156 0.911507689619 A -157 0.910385673444 P -158 0.899025481485 A -159 0.882205785869 L -160 0.889633562412 V -161 0.899581423923 E -162 0.91610606141 E -163 0.911275635486 V -164 0.901917605766 Y -165 0.892400208658 N -166 0.892918000866 F -167 0.892972265702 F -168 0.860788511115 R -169 0.785345860237 D -170 0.736435779155 S -171 0.731357150919 R -172 0.786400345105 D -173 0.845171577623 P -174 0.882027913482 V -175 0.890571046014 H -176 0.865660645528 Q -177 0.82947099562 A -178 0.811125111325 L -179 0.823841567623 N -180 0.864819325656 W -181 0.892650111654 M -182 0.905536171545 I -183 0.902384006308 L -184 0.88297962108 G -185 0.877452981506 D -186 0.869364411085 F -187 0.885223940335 N -188 0.885228005432 R -189 0.889251780777 E -190 0.891399385529 P -191 0.900447812268 A -192 0.912501265971 D -193 0.905785783569 L -194 0.887207808694 E -195 0.825215628849 M -196 0.738235778404 N -197 0.622593954763 L -198 0.567636690922 T -199 0.545072268151 V -200 0.536699487992 P -201 0.4790470957 V -202 0.390354416315 R -203 0.337926540355 R -204 0.32651611634 A -205 0.358820885452 S -207 0.39705678617 I -208 0.416947579012 I -209 0.457966393968 S -210 0.399561573651 P -211 0.329124480363 A -212 0.294419917382 A -213 0.322202283007 A -214 0.379398091895 T -216 0.393525156271 T -217 0.386802407552 S -219 0.450381564197 R -220 0.544447076823 T -222 0.825785426949 D -223 0.893414103217 Y -224 0.909873560944 A -225 0.907078917216 V -226 0.897984780341 A -227 0.873065746333 G -228 0.840853822995 N -230 0.772956759918 V -231 0.753231442911 A -232 0.737595991889 F -236 0.893076611723 P -237 0.898581490099 L -238 0.893695167235 Q -239 0.870799701987 A -240 0.813805061759 G -241 0.714858536122 I -242 0.629896577797 V -243 0.510809767407 Y -244 0.419922339452 G -245 0.342652317989 A -246 0.346034693853 R -252 0.788521911114 S -253 0.842536374616 D -256 0.863540825384 P -257 0.864980193084 V -258 0.865645068063 G -259 0.844195727578 V -260 0.790235932072 S -261 0.75779041711 R - -pH -6.00 diff --git a/train_model/shifts/6760.tab b/train_model/shifts/6760.tab deleted file mode 100644 index 6d0a0da..0000000 --- a/train_model/shifts/6760.tab +++ /dev/null @@ -1,735 +0,0 @@ -REMARK 31 V HN 8.080 47.350 29.422 -REMARK 31 V HA 4.337 47.350 29.422 -REMARK 31 V CA 59.700 47.350 29.422 -REMARK 31 V CB 32.500 47.350 29.422 -REMARK 31 V N 123.400 47.350 29.422 -REMARK 72 R HN 7.560 52.613 29.422 -REMARK 72 R HA 4.247 52.613 29.422 -REMARK 72 R CA 57.900 52.613 29.422 -REMARK 72 R CB 29.800 52.613 29.422 -REMARK 72 R CG 26.900 52.613 29.422 -REMARK 72 R N 116.800 52.613 29.422 - -DATA SEQUENCE MSYYHHHHHH DYDIPTTENL YFQGAMELIR VPILWHEMWH EGLEEASRLY -DATA SEQUENCE FGERNVKGMF EVLEPLHAMM ERGPQTLKET SFNQAYGRDL MEAQEWCRKY -DATA SEQUENCE MKSGNVKDLT QAWDLYYHVF RRISKQ - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 10 H HN 8.110 - 10 H HA 3.947 - 10 H CA 56.100 - 10 H CB 30.400 - 10 H N 126.500 - 11 D HN 8.330 - 11 D HA 4.477 - 11 D CA 54.500 - 11 D CB 40.900 - 11 D N 121.500 - 12 Y HN 7.850 - 12 Y HA 4.477 - 12 Y CA 57.500 - 12 Y CB 38.600 - 12 Y N 119.100 - 13 D HN 8.150 - 13 D HA 4.567 - 13 D CA 54.200 - 13 D CB 41.100 - 13 D N 121.600 - 14 I HN 7.830 - 14 I HA 4.327 - 14 I CA 58.800 - 14 I CB 38.500 - 14 I N 122.100 - 15 P HA 4.437 - 15 P CA 63.200 - 15 P CB 32.100 - 15 P CG 27.400 - 16 T HN 8.200 - 16 T HA 4.347 - 16 T CA 61.800 - 16 T CB 69.900 - 16 T N 114.400 - 17 T HN 7.990 - 17 T HA 4.247 - 17 T CA 62.200 - 17 T CB 69.700 - 17 T N 115.100 - 18 E HN 8.290 - 18 E HA 4.187 - 18 E CA 56.900 - 18 E CB 30.100 - 18 E CG 36.200 - 18 E N 122.400 - 19 N HN 8.240 - 19 N HA 4.587 - 19 N CA 53.300 - 19 N CB 38.600 - 19 N N 119.200 - 20 L HN 8.000 - 20 L HA 4.147 - 20 L CA 55.500 - 20 L CB 42.200 - 20 L CG 26.700 - 20 L N 122.200 - 21 Y HN 7.940 - 21 Y HA 4.447 - 21 Y CA 58.000 - 21 Y CB 38.600 - 21 Y N 119.500 - 22 F HN 7.940 - 22 F HA 4.497 - 22 F CA 57.800 - 22 F CB 39.500 - 22 F N 121.200 - 23 Q HN 8.160 - 23 Q HA 4.177 - 23 Q CA 56.100 - 23 Q CB 29.200 - 23 Q CG 33.700 - 23 Q N 121.800 - 24 G HN 7.810 - 24 G HA2 3.780 - 24 G HA3 3.780 - 24 G CA 45.200 - 24 G N 109.400 - 25 A HN 8.080 - 25 A HA 4.267 - 25 A CA 52.600 - 25 A CB 19.200 - 25 A N 123.500 - 26 M HN 8.330 - 26 M HA 4.397 - 26 M CA 55.700 - 26 M CB 32.600 - 26 M CG 31.900 - 26 M N 119.200 - 27 E HA 4.217 - 27 E CA 56.800 - 27 E CB 29.900 - 28 L HN 8.030 - 28 L HA 4.267 - 28 L CA 55.200 - 28 L CB 42.200 - 28 L CG 27.000 - 28 L N 122.400 - 29 I HN 7.930 - 29 I HA 4.087 - 29 I CA 60.800 - 29 I CB 38.400 - 29 I N 121.900 - 30 R HN 8.260 - 30 R HA 4.347 - 30 R CA 55.700 - 30 R CB 30.800 - 30 R N 125.800 - 33 I HN 8.180 - 33 I HA 4.277 - 33 I CA 60.900 - 33 I CB 39.400 - 33 I N 119.600 - 34 L HN 8.340 - 34 L HA 4.567 - 34 L CA 54.100 - 34 L CB 42.100 - 34 L CG 27.100 - 34 L N 125.900 - 35 W HN 9.370 - 35 W HA 4.317 - 35 W CA 60.100 - 35 W CB 28.300 - 35 W N 125.000 - 36 H HN 8.490 - 36 H HA 4.307 - 36 H CA 60.800 - 36 H CB 29.900 - 36 H N 114.700 - 37 E HN 6.530 - 37 E HA 4.067 - 37 E CA 58.900 - 37 E CB 29.700 - 37 E CG 36.900 - 37 E N 119.900 - 38 M HN 8.200 - 38 M HA 3.967 - 38 M CA 58.900 - 38 M N 118.700 - 39 W HN 8.340 - 39 W HA 4.177 - 39 W CA 61.400 - 39 W CB 28.900 - 39 W N 118.500 - 40 H HN 8.290 - 40 H HA 4.167 - 40 H CA 61.900 - 40 H CB 30.300 - 40 H N 120.500 - 41 E HN 8.030 - 41 E HA 4.157 - 41 E CA 59.200 - 41 E CB 29.700 - 41 E CG 36.300 - 41 E N 116.400 - 42 G HN 8.220 - 42 G HA2 3.690 - 42 G HA3 3.280 - 42 G CA 46.800 - 42 G N 107.000 - 43 L HN 8.740 - 43 L HA 4.017 - 43 L CA 58.100 - 43 L CB 41.800 - 43 L CG 27.800 - 43 L N 120.800 - 44 E HN 7.830 - 44 E HA 3.757 - 44 E CA 60.500 - 44 E CB 29.400 - 44 E CG 36.800 - 44 E N 121.300 - 45 E HN 7.700 - 45 E HA 4.367 - 45 E CA 58.700 - 45 E CB 29.100 - 45 E N 120.800 - 46 A HN 9.210 - 46 A HA 3.937 - 46 A CA 55.600 - 46 A CB 18.200 - 46 A N 120.900 - 47 S HN 8.260 - 47 S HA 3.837 - 47 S CA 61.300 - 47 S CB 62.400 - 47 S N 112.800 - 48 R HN 7.510 - 48 R HA 3.987 - 48 R CA 59.900 - 48 R CB 30.000 - 48 R N 124.000 - 49 L HN 8.250 - 49 L HA 3.877 - 49 L CA 58.000 - 49 L CB 42.100 - 49 L CG 26.700 - 49 L N 118.700 - 50 Y HN 8.280 - 50 Y HA 3.847 - 50 Y CA 61.500 - 50 Y CB 39.400 - 50 Y N 117.500 - 51 F HN 8.450 - 51 F HA 3.737 - 51 F CA 60.900 - 51 F CB 37.800 - 51 F N 116.800 - 52 G HN 7.590 - 52 G HA2 3.960 - 52 G HA3 3.960 - 52 G CA 46.700 - 52 G N 107.500 - 53 E HN 7.160 - 53 E HA 4.347 - 53 E CA 55.800 - 53 E CB 30.200 - 53 E CG 36.200 - 53 E N 117.000 - 54 R HN 7.120 - 54 R HA 3.857 - 54 R CA 56.400 - 54 R CB 26.600 - 54 R N 117.300 - 55 N HN 8.400 - 55 N HA 4.827 - 55 N CA 50.900 - 55 N CB 37.800 - 55 N N 118.500 - 56 V HN 8.010 - 56 V HA 3.487 - 56 V CA 66.000 - 56 V CB 31.800 - 56 V N 124.000 - 57 K HN 8.300 - 57 K HA 4.007 - 57 K CA 59.900 - 57 K CB 32.100 - 57 K CG 24.800 - 57 K N 120.800 - 58 G HN 7.990 - 58 G HA2 3.330 - 58 G HA3 3.810 - 58 G CA 47.500 - 58 G N 106.000 - 59 M HN 7.630 - 59 M HA 3.777 - 59 M CA 60.200 - 59 M CB 32.600 - 59 M N 122.300 - 60 F HN 8.310 - 60 F HA 4.367 - 60 F CA 60.700 - 60 F CB 37.900 - 60 F N 118.600 - 61 E HN 8.100 - 61 E HA 4.067 - 61 E CA 59.200 - 61 E CB 29.400 - 61 E CG 36.600 - 61 E N 118.300 - 62 V HN 7.400 - 62 V HA 3.787 - 62 V CA 64.900 - 62 V CB 32.100 - 62 V N 117.200 - 63 L HN 7.390 - 63 L HA 3.907 - 63 L CA 56.900 - 63 L CB 42.200 - 63 L CG 26.200 - 63 L N 116.600 - 64 E HN 8.520 - 64 E HA 4.197 - 64 E CA 62.300 - 64 E CB 27.000 - 64 E CG 36.900 - 64 E N 120.100 - 65 P HA 4.327 - 65 P CA 65.400 - 65 P CB 31.100 - 65 P CG 28.000 - 66 L HN 6.640 - 66 L HA 3.577 - 66 L CA 56.800 - 66 L CB 38.700 - 66 L CG 25.500 - 66 L N 119.400 - 67 H HN 7.660 - 67 H HA 4.377 - 67 H CA 60.600 - 67 H CB 28.700 - 67 H N 117.400 - 68 A HN 8.340 - 68 A HA 4.127 - 68 A CA 55.400 - 68 A CB 17.800 - 68 A N 122.700 - 69 M HN 7.540 - 69 M HA 4.047 - 69 M CA 58.300 - 69 M CB 31.800 - 69 M CG 31.100 - 69 M N 118.000 - 70 M HN 7.050 - 70 M HA 4.127 - 70 M CA 56.300 - 70 M CG 31.000 - 70 M N 115.500 - 71 E HN 7.700 - 71 E HA 4.037 - 71 E CA 59.100 - 71 E CB 29.400 - 71 E CG 36.700 - 71 E N 120.200 - 73 G HN 7.560 - 73 G HA2 4.420 - 73 G HA3 4.160 - 73 G CA 43.800 - 73 G N 106.600 - 74 P HA 4.447 - 74 P CA 62.800 - 75 Q HN 9.680 - 75 Q HA 4.477 - 75 Q CA 55.600 - 75 Q CB 30.900 - 75 Q CG 33.800 - 75 Q N 119.400 - 76 T HN 7.130 - 76 T HA 4.667 - 76 T CA 59.000 - 76 T CB 72.300 - 76 T N 108.500 - 77 L HN 7.820 - 77 L HA 4.097 - 77 L CA 58.600 - 77 L CB 41.500 - 77 L CG 27.100 - 77 L N 121.400 - 78 K HN 7.130 - 78 K HA 4.197 - 78 K CA 59.700 - 78 K CB 32.200 - 79 E HN 7.790 - 79 E HA 3.637 - 79 E CA 59.400 - 79 E N 121.400 - 80 T HN 8.380 - 80 T HA 3.757 - 80 T CA 67.500 - 80 T CB 68.200 - 80 T N 118.700 - 81 S HN 8.370 - 81 S HA 4.007 - 81 S CA 61.800 - 81 S CB 62.300 - 81 S N 118.100 - 82 F HN 8.120 - 82 F HA 4.227 - 82 F CA 62.100 - 82 F CB 39.500 - 82 F N 123.900 - 83 N HN 9.070 - 83 N HA 4.417 - 83 N CA 57.200 - 83 N CB 39.800 - 83 N N 118.600 - 84 Q HN 8.620 - 84 Q HA 3.957 - 84 Q CA 58.900 - 84 Q CB 28.300 - 84 Q CG 34.000 - 84 Q N 118.900 - 85 A HN 7.310 - 85 A HA 3.897 - 85 A CA 54.400 - 85 A CB 17.500 - 85 A N 119.900 - 86 Y HN 7.740 - 86 Y HA 4.757 - 86 Y CA 57.100 - 86 Y CB 40.500 - 86 Y N 112.800 - 87 G HN 8.240 - 87 G HA2 3.570 - 87 G HA3 4.080 - 87 G CA 47.900 - 87 G N 107.700 - 88 R HN 8.390 - 88 R HA 4.047 - 88 R CA 59.700 - 88 R CB 29.000 - 88 R N 122.700 - 89 D HN 7.970 - 89 D HA 4.347 - 89 D CA 57.600 - 89 D CB 40.700 - 89 D N 120.500 - 90 L HN 7.930 - 90 L HA 3.917 - 90 L CA 57.700 - 90 L CB 41.300 - 90 L CG 26.100 - 90 L N 117.500 - 91 M HN 8.200 - 91 M HA 4.177 - 91 M CA 58.900 - 91 M CB 32.100 - 91 M CG 32.200 - 91 M N 119.900 - 92 E HN 8.220 - 92 E HA 3.927 - 92 E CA 59.300 - 92 E CB 28.900 - 92 E CG 36.800 - 92 E N 121.400 - 93 A HN 8.280 - 93 A HA 3.827 - 93 A CA 56.400 - 93 A CB 16.600 - 93 A N 123.900 - 94 Q HN 7.790 - 94 Q HA 3.657 - 94 Q CA 59.500 - 94 Q CB 27.500 - 94 Q CG 34.100 - 94 Q N 117.300 - 95 E HN 7.750 - 95 E HA 3.907 - 95 E CA 59.400 - 95 E CB 28.500 - 95 E CG 35.700 - 95 E N 120.500 - 96 W HN 8.170 - 96 W HA 4.357 - 96 W CA 61.500 - 96 W CB 28.800 - 96 W N 121.200 - 97 C HN 8.030 - 97 C HA 4.077 - 97 C CA 64.600 - 97 C CB 26.100 - 97 C N 118.600 - 98 R HN 8.340 - 98 R HA 3.967 - 98 R CA 59.800 - 98 R CB 29.300 - 98 R N 120.200 - 99 K HN 8.240 - 99 K HA 3.927 - 99 K CA 60.600 - 99 K CB 31.900 - 99 K CG 26.000 - 99 K N 121.800 - 100 Y HN 8.380 - 100 Y HA 4.607 - 100 Y CA 60.900 - 100 Y CB 37.700 - 100 Y N 121.500 - 101 M HN 8.030 - 101 M HA 3.847 - 101 M CA 58.100 - 101 M CB 31.600 - 101 M CG 32.600 - 101 M N 118.400 - 102 K HN 7.160 - 102 K HA 4.277 - 102 K CA 57.400 - 102 K CB 33.400 - 102 K CG 24.900 - 102 K N 115.800 - 103 S HN 8.920 - 103 S HA 4.307 - 103 S CA 59.500 - 103 S CB 64.200 - 103 S N 116.100 - 104 G HN 8.850 - 104 G HA2 3.110 - 104 G HA3 3.830 - 104 G CA 46.300 - 104 G N 113.700 - 105 N HN 8.880 - 105 N HA 4.897 - 105 N CA 52.200 - 105 N CB 38.300 - 105 N N 119.600 - 106 V HN 9.160 - 106 V HA 3.927 - 106 V CA 65.800 - 106 V CB 31.600 - 106 V N 127.500 - 107 K HN 8.300 - 107 K HA 4.107 - 107 K CA 59.400 - 107 K CB 31.800 - 107 K CG 25.300 - 108 D HN 7.980 - 108 D HA 4.607 - 108 D CA 58.100 - 108 D CB 40.700 - 108 D N 120.100 - 109 L HN 6.790 - 109 L HA 4.057 - 109 L CA 56.800 - 109 L CB 41.200 - 109 L CG 26.800 - 109 L N 118.800 - 110 T HN 8.520 - 110 T HA 3.987 - 110 T CA 66.800 - 110 T CB 68.300 - 110 T N 116.600 - 111 Q HN 7.300 - 111 Q HA 3.707 - 111 Q CA 58.600 - 111 Q CB 26.800 - 111 Q CG 32.600 - 111 Q N 119.800 - 112 A HN 7.250 - 112 A HA 3.777 - 112 A CA 55.900 - 112 A CB 19.300 - 112 A N 120.700 - 113 W HN 8.450 - 113 W HA 4.447 - 113 W CA 61.700 - 113 W CB 29.200 - 113 W N 116.000 - 114 D HN 8.300 - 114 D HA 4.597 - 114 D CA 57.900 - 114 D CB 40.000 - 114 D N 121.100 - 115 L HN 6.930 - 115 L HA 4.157 - 115 L CA 58.000 - 115 L CB 42.900 - 115 L CG 27.300 - 115 L N 121.000 - 116 Y HN 8.770 - 116 Y HA 4.017 - 116 Y CA 61.200 - 116 Y CB 38.700 - 116 Y N 119.300 - 117 Y HN 9.540 - 117 Y HA 4.597 - 117 Y CA 61.100 - 117 Y CB 37.200 - 117 Y N 117.800 - 118 H HN 7.620 - 118 H HA 4.487 - 118 H CA 59.600 - 118 H CB 30.200 - 118 H N 120.100 - 119 V HN 7.820 - 119 V HA 3.287 - 119 V CA 67.300 - 119 V CB 31.500 - 119 V N 119.400 - 120 F HN 8.990 - 120 F HA 3.987 - 120 F CA 61.100 - 120 F CB 40.100 - 120 F N 119.500 - 121 R HN 8.670 - 121 R HA 3.757 - 121 R CA 59.200 - 121 R CB 30.200 - 121 R CG 27.900 - 121 R N 117.300 - 122 R HN 7.300 - 122 R HA 4.097 - 122 R CA 58.700 - 122 R CB 30.800 - 122 R CG 27.200 - 122 R N 118.000 - 123 I HN 7.940 - 123 I HA 4.117 - 123 I CA 63.600 - 123 I CB 38.300 - 123 I N 115.600 - 124 S HN 7.490 - 124 S HA 4.127 - 124 S CA 59.300 - 124 S CB 63.800 - 124 S N 115.300 - 125 K HN 7.580 - 125 K HA 4.217 - 125 K CA 56.500 - 125 K CB 32.400 - 125 K CG 24.600 - 125 K N 121.800 - 126 Q HN 7.790 - 126 Q HA 4.087 - 126 Q CA 57.500 - 126 Q CB 30.300 - 126 Q CG 34.300 - 126 Q N 126.500 - -S2 -10 0.841161301256 H -11 0.802015468077 D -12 0.729039561194 Y -13 0.650529026625 D -14 0.535948582565 I -15 0.420617319495 P -16 0.376098813027 T -17 0.378439943596 T -18 0.389097178415 E -19 0.324503780151 N -20 0.27824348189 L -21 0.256037561809 Y -22 0.292437235816 F -23 0.302671816077 Q -24 0.305121257096 G -25 0.300496112239 A -26 0.327211029555 M -27 0.396638970552 E -28 0.410970242403 L -29 0.397786811702 I -30 0.35381441097 R -33 0.630247675034 I -34 0.755214429508 L -35 0.847901747676 W -36 0.88899962233 H -37 0.891865766108 E -38 0.90137126417 M -39 0.906490689609 W -40 0.90955533225 H -41 0.88734825018 E -42 0.877609676887 G -43 0.870834492119 L -44 0.88228172474 E -45 0.879528792707 E -46 0.88543828164 A -47 0.884030793389 S -48 0.890159413586 R -49 0.895031336396 L -50 0.89343186267 Y -51 0.86357271929 F -52 0.80058003704 G -53 0.763369322272 E -54 0.779264181856 R -55 0.82986609512 N -56 0.876376312455 V -57 0.887378362596 K -58 0.892175348706 G -59 0.896529278182 M -60 0.884982873646 F -61 0.87893371577 E -62 0.882841880527 V -63 0.896278688515 L -64 0.90826918598 E -65 0.900119233016 P -66 0.898456736785 L -67 0.891586395638 H -68 0.878688328317 A -69 0.867195988989 M -70 0.852485717309 M -71 0.837086287394 E -73 0.731146813176 G -74 0.729563110134 P -75 0.769001086776 Q -76 0.8440228643 T -77 0.875307694723 L -78 0.897002361354 K -79 0.911481294805 E -80 0.920400183548 T -81 0.911128405277 S -82 0.898343913336 F -83 0.885452385544 N -84 0.874097504614 Q -85 0.864214492776 A -86 0.858042561307 Y -87 0.86813227259 G -88 0.881216354858 R -89 0.891747666033 D -90 0.885988300801 L -91 0.883912151138 M -92 0.889200125047 E -93 0.900947733787 A -94 0.905753226559 Q -95 0.908332853319 E -96 0.909407275201 W -97 0.912039828018 C -98 0.895096460298 R -99 0.882074305918 K -100 0.854783727493 Y -101 0.834209905618 M -102 0.803187346537 K -103 0.778548805363 S -104 0.788796314204 G -105 0.80769658996 N -106 0.854141146803 V -107 0.867459362955 K -108 0.890680892416 D -109 0.893917804895 L -110 0.906187367614 T -111 0.906745342274 Q -112 0.906445559186 A -113 0.893000851663 W -114 0.880709771355 D -115 0.870219973761 L -116 0.873795061672 Y -117 0.886485733148 Y -118 0.902268457935 H -119 0.91329982873 V -120 0.907830174317 F -121 0.888567371854 R -122 0.853989854621 R -123 0.810391205493 I -124 0.77951618738 S -125 0.754604689169 K -126 0.75074082293 Q - -pH -7.00 diff --git a/train_model/shifts/6776.tab b/train_model/shifts/6776.tab deleted file mode 100644 index 745e651..0000000 --- a/train_model/shifts/6776.tab +++ /dev/null @@ -1,486 +0,0 @@ -REMARK 1 M HN 8.248 24.947 13.474 -REMARK 1 M HA 4.507 24.947 13.474 -REMARK 1 M C 175.816 24.947 13.474 -REMARK 1 M CA 55.232 24.947 13.474 -REMARK 1 M CB 33.763 24.947 13.474 -REMARK 1 M CG 31.742 24.947 13.474 -REMARK 1 M N 119.343 24.947 13.474 -REMARK 2 G HN 8.322 23.600 13.474 -REMARK 2 G HA2 4.179 23.600 13.474 -REMARK 2 G HA3 3.768 23.600 13.474 -REMARK 2 G C 173.533 23.600 13.474 -REMARK 2 G CA 45.448 23.600 13.474 -REMARK 2 G N 111.699 23.600 13.474 -REMARK 65 A HN 7.724 24.510 13.474 -REMARK 65 A HA 4.288 24.510 13.474 -REMARK 65 A C 176.981 24.510 13.474 -REMARK 65 A CA 52.514 24.510 13.474 -REMARK 65 A CB 19.902 24.510 13.474 -REMARK 65 A N 120.242 24.510 13.474 - -DATA SEQUENCE MGLKWTDSRE IGEALYDAYP DLDPKTVRFT DMHQWICDLE DFDDDPQASN -DATA SEQUENCE EKILEAILLV WLDEAE -DATA SEQUENCE EKILEAILLV WLDEAE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 L HN 8.396 - 3 L HA 4.413 - 3 L C 175.161 - 3 L CA 54.689 - 3 L CB 43.818 - 3 L CG 26.425 - 3 L N 122.940 - 4 K HN 8.998 - 4 K HA 4.367 - 4 K C 178.322 - 4 K CA 52.243 - 4 K CB 34.306 - 4 K CG 24.522 - 4 K N 120.918 - 5 W HN 9.805 - 5 W HA 4.369 - 5 W C 176.327 - 5 W CA 60.667 - 5 W CB 30.773 - 5 W N 120.461 - 6 T HN 6.972 - 6 T HA 4.177 - 6 T C 176.167 - 6 T CA 61.754 - 6 T CB 68.549 - 6 T N 129.235 - 7 D HN 8.448 - 7 D HA 5.146 - 7 D C 176.247 - 7 D CA 53.873 - 7 D CB 39.198 - 7 D N 129.460 - 8 S HN 7.983 - 8 S HA 4.005 - 8 S C 176.534 - 8 S CA 62.026 - 8 S CB 62.298 - 8 S N 115.970 - 9 R HN 8.542 - 9 R HA 4.293 - 9 R C 177.460 - 9 R CA 58.765 - 9 R CB 28.871 - 9 R CG 26.697 - 9 R N 121.811 - 10 E HN 9.239 - 10 E HA 3.961 - 10 E C 180.860 - 10 E CA 60.939 - 10 E CB 29.414 - 10 E CG 37.567 - 10 E N 120.467 - 11 I HN 8.662 - 11 I HA 3.628 - 11 I C 177.492 - 11 I CA 66.374 - 11 I CB 38.111 - 11 I N 120.018 - 12 G HN 8.637 - 12 G HA2 3.611 - 12 G HA3 3.763 - 12 G C 175.241 - 12 G CA 48.166 - 12 G N 109.220 - 13 E HN 8.416 - 13 E HA 3.949 - 13 E C 178.801 - 13 E CA 59.852 - 13 E CB 29.142 - 13 E CG 36.480 - 13 E N 120.017 - 14 A HN 7.814 - 14 A HA 4.165 - 14 A C 181.275 - 14 A CA 54.960 - 14 A CB 18.272 - 14 A N 123.839 - 15 L HN 8.385 - 15 L HA 3.740 - 15 L C 177.173 - 15 L CA 57.678 - 15 L CB 40.557 - 15 L CG 27.512 - 15 L N 121.587 - 16 Y HN 7.171 - 16 Y HA 4.121 - 16 Y C 176.806 - 16 Y CA 60.396 - 16 Y CB 38.111 - 16 Y N 119.114 - 17 D HN 7.539 - 17 D HA 4.083 - 17 D C 177.971 - 17 D CA 56.319 - 17 D CB 41.683 - 17 D N 115.749 - 18 A HN 7.622 - 18 A HA 3.852 - 18 A C 177.684 - 18 A CA 53.798 - 18 A CB 18.815 - 18 A N 120.467 - 19 Y HN 7.889 - 19 Y HA 4.906 - 19 Y CA 55.232 - 19 Y CB 38.383 - 19 Y N 117.092 - 20 P HA 4.409 - 20 P C 177.412 - 20 P CA 65.016 - 20 P CB 31.860 - 20 P CG 26.968 - 21 D HN 8.512 - 21 D HA 4.770 - 21 D C 176.055 - 21 D CA 53.798 - 21 D CB 40.828 - 21 D N 116.649 - 22 L HN 7.285 - 22 L HA 4.363 - 22 L C 175.736 - 22 L CA 54.145 - 22 L CB 43.818 - 22 L CG 26.968 - 22 L N 122.710 - 23 D HN 8.483 - 23 D HA 4.903 - 23 D CA 50.340 - 23 D CB 41.644 - 23 D N 124.969 - 24 P HA 3.460 - 24 P C 176.726 - 24 P CA 63.657 - 24 P CB 30.501 - 24 P CG 26.697 - 25 K HN 8.038 - 25 K HA 3.966 - 25 K C 177.811 - 25 K CA 58.765 - 25 K CB 31.588 - 25 K CG 25.610 - 25 K N 116.865 - 26 T HN 7.810 - 26 T HA 4.425 - 26 T C 174.715 - 26 T CA 60.939 - 26 T CB 69.907 - 26 T N 107.427 - 27 V HN 6.794 - 27 V HA 4.047 - 27 V C 175.577 - 27 V CA 62.570 - 27 V CB 33.219 - 27 V N 122.719 - 28 R HN 8.907 - 28 R HA 4.499 - 28 R CA 54.417 - 28 R CB 31.317 - 28 R CG 26.968 - 28 R N 126.087 - 29 F HN 8.983 - 29 F HA 4.418 - 29 F CA 60.124 - 29 F CB 37.295 - 29 F N 125.238 - 30 T HN 8.002 - 30 T HA 3.958 - 30 T C 176.630 - 30 T CA 65.016 - 30 T CB 68.005 - 30 T N 110.761 - 31 D HN 6.634 - 31 D HA 4.140 - 31 D C 175.529 - 31 D CA 56.047 - 31 D CB 40.557 - 31 D N 122.490 - 32 M HN 7.539 - 32 M HA 3.631 - 32 M C 176.916 - 32 M CA 59.037 - 32 M CB 34.034 - 32 M CG 32.675 - 32 M N 117.549 - 33 H HN 8.225 - 33 H HA 3.990 - 33 H C 176.231 - 33 H CA 61.754 - 33 H CB 31.045 - 33 H N 117.095 - 34 Q HN 7.055 - 34 Q HA 3.796 - 34 Q C 177.444 - 34 Q CA 58.765 - 34 Q CB 28.055 - 34 Q CG 33.491 - 34 Q N 119.118 - 35 W HN 7.840 - 35 W HA 4.669 - 35 W C 180.094 - 35 W CA 57.678 - 35 W CB 28.871 - 35 W N 119.568 - 36 I HN 8.271 - 36 I HA 3.406 - 36 I C 176.790 - 36 I CA 65.016 - 36 I CB 38.111 - 36 I N 119.792 - 37 C HN 7.238 - 37 C HA 3.155 - 37 C C 175.497 - 37 C CA 62.298 - 37 C CB 26.425 - 37 C N 115.297 - 38 D HN 7.385 - 38 D HA 4.698 - 38 D C 177.077 - 38 D CA 54.109 - 38 D CB 41.768 - 38 D N 117.551 - 39 L HN 7.739 - 39 L HA 4.197 - 39 L C 179.535 - 39 L CA 55.776 - 39 L CB 41.372 - 39 L CG 25.881 - 39 L N 125.193 - 40 E HN 8.845 - 40 E HA 4.011 - 40 E C 177.604 - 40 E CA 59.309 - 40 E CB 29.686 - 40 E CG 36.208 - 40 E N 125.863 - 41 D HN 8.409 - 41 D HA 4.721 - 41 D C 175.704 - 41 D CA 54.420 - 41 D CB 40.557 - 41 D N 114.399 - 42 F HN 7.602 - 42 F HA 4.044 - 42 F C 175.353 - 42 F CA 60.667 - 42 F CB 40.285 - 42 F N 122.486 - 43 D HN 8.385 - 43 D HA 4.678 - 43 D C 172.655 - 43 D CA 52.786 - 43 D CB 42.459 - 43 D N 130.361 - 44 D HN 5.295 - 44 D HA 4.670 - 44 D C 174.204 - 44 D CA 50.612 - 44 D CB 45.448 - 44 D N 120.017 - 45 D HN 9.951 - 45 D HA 5.020 - 45 D CA 51.699 - 45 D CB 42.187 - 45 D N 122.715 - 46 P HA 4.870 - 46 P C 177.524 - 46 P CA 65.831 - 46 P CB 33.763 - 46 P CG 28.014 - 47 Q HN 8.612 - 47 Q HA 4.482 - 47 Q C 176.518 - 47 Q CA 56.047 - 47 Q CB 28.636 - 47 Q CG 34.578 - 47 Q N 114.395 - 48 A HN 7.840 - 48 A HA 4.490 - 48 A C 176.215 - 48 A CA 51.971 - 48 A CB 19.359 - 48 A N 122.490 - 49 S HN 6.841 - 49 S HA 3.139 - 49 S C 172.703 - 49 S CA 57.678 - 49 S CB 62.842 - 49 S N 112.149 - 50 N HN 6.620 - 50 N HA 4.497 - 50 N C 174.810 - 50 N CA 52.514 - 50 N CB 39.470 - 50 N N 113.720 - 51 E HN 8.915 - 51 E HA 3.711 - 51 E C 177.588 - 51 E CA 60.939 - 51 E CB 29.142 - 51 E CG 37.023 - 51 E N 119.542 - 52 K HN 7.967 - 52 K HA 4.148 - 52 K C 180.318 - 52 K CA 58.765 - 52 K CB 31.317 - 52 K CG 24.908 - 52 K N 121.056 - 53 I HN 8.052 - 53 I HA 3.845 - 53 I C 177.029 - 53 I CA 63.929 - 53 I CB 39.198 - 53 I N 123.839 - 54 L HN 7.681 - 54 L HA 4.081 - 54 L C 178.562 - 54 L CA 57.678 - 54 L CB 40.557 - 54 L CG 26.968 - 54 L N 120.244 - 55 E HN 8.561 - 55 E HA 4.050 - 55 E C 177.604 - 55 E CA 59.852 - 55 E CB 29.958 - 55 E CG 36.752 - 55 E N 121.816 - 56 A HN 7.635 - 56 A HA 4.201 - 56 A C 180.717 - 56 A CA 55.504 - 56 A CB 18.272 - 56 A N 120.460 - 57 I HN 7.360 - 57 I HA 3.771 - 57 I C 177.412 - 57 I CA 65.287 - 57 I CB 39.470 - 57 I N 119.343 - 58 L HN 8.606 - 58 L HA 4.410 - 58 L C 178.290 - 58 L CA 58.222 - 58 L CB 42.187 - 58 L CG 27.240 - 59 L HN 8.424 - 59 L HA 4.130 - 59 L C 180.078 - 59 L CA 58.493 - 59 L CB 41.644 - 59 L CG 27.082 - 59 L N 117.773 - 60 V HN 7.257 - 60 V HA 3.878 - 60 V C 177.795 - 60 V CA 66.103 - 60 V CB 31.860 - 60 V N 120.017 - 61 W HN 8.228 - 61 W HA 4.497 - 61 W C 178.785 - 61 W CA 59.037 - 61 W CB 30.501 - 61 W N 124.287 - 62 L HN 9.179 - 62 L HA 3.832 - 62 L C 178.977 - 62 L CA 58.493 - 62 L CB 42.187 - 62 L CG 27.512 - 62 L N 118.671 - 63 D HN 7.572 - 63 D HA 4.523 - 63 D C 178.482 - 63 D CA 56.591 - 63 D CB 41.224 - 63 D N 119.117 - 64 E HN 8.186 - 64 E HA 3.991 - 64 E C 178.833 - 64 E CA 57.406 - 64 E CB 29.686 - 64 E CG 35.665 - 64 E N 119.571 - 66 E HN 7.461 - 66 E HA 4.061 - 66 E CA 58.765 - 66 E CB 30.773 - 66 E CG 37.023 - 66 E N 125.638 - -S2 -3 0.848550220975 L -4 0.85705195858 K -5 0.863401955479 W -6 0.867662783996 T -7 0.858068691807 D -8 0.867604634523 S -9 0.877501838414 R -10 0.897260835063 E -11 0.894773132843 I -12 0.88887689328 G -13 0.878852600463 E -14 0.867812388906 A -15 0.870034838462 L -16 0.873181002266 Y -17 0.877218714307 D -18 0.818558480722 A -19 0.755227651919 Y -20 0.706582677596 P -21 0.702066437988 D -22 0.72914825279 L -23 0.768411687625 D -24 0.801642220726 P -25 0.784542562575 K -26 0.74031443265 T -27 0.729884291786 V -28 0.764943207996 R -29 0.829961099651 F -30 0.872947865269 T -31 0.89553386154 D -32 0.909997439413 M -33 0.913338224193 H -34 0.899980661074 Q -35 0.894631694285 W -36 0.89496951791 I -37 0.896794516233 C -38 0.874654502326 D -39 0.845362005533 L -40 0.833701602147 E -41 0.826165623801 D -42 0.837122033056 F -43 0.831734601313 D -44 0.841351297223 D -45 0.820477500296 D -46 0.806558812194 P -47 0.806234066833 Q -48 0.831776031107 A -49 0.871062830021 S -50 0.884891942485 N -51 0.888497608278 E -52 0.871242909035 K -53 0.861450827926 I -54 0.860602722852 L -55 0.869028668306 E -56 0.871571697375 A -57 0.867027602856 I -58 0.860585439941 L -59 0.858971033801 L -60 0.859094991213 V -61 0.864886565335 W -62 0.873898959849 L -63 0.878839141418 D -64 0.881476406914 E -66 0.8905013513 E - -pH -6.50 diff --git a/train_model/shifts/6779.tab b/train_model/shifts/6779.tab deleted file mode 100644 index 6617089..0000000 --- a/train_model/shifts/6779.tab +++ /dev/null @@ -1,618 +0,0 @@ -REMARK 30 G HN 7.928 33.983 20.122 -REMARK 30 G N 111.310 33.983 20.122 -REMARK 30 G CA 45.689 33.983 20.122 -REMARK 30 G HA2 3.653 33.983 20.122 -REMARK 30 G HA3 4.041 33.983 20.122 -REMARK 31 D HN 8.255 63.190 20.122 -REMARK 31 D N 119.459 63.190 20.122 -REMARK 31 D CA 53.884 63.190 20.122 -REMARK 31 D HA 4.643 63.190 20.122 -REMARK 31 D CB 39.956 63.190 20.122 -REMARK 32 S HN 7.675 45.693 20.122 -REMARK 32 S N 117.330 45.693 20.122 -REMARK 32 S CA 57.087 45.693 20.122 -REMARK 32 S HA 4.796 45.693 20.122 -REMARK 32 S CB 65.612 45.693 20.122 -REMARK 33 E CA 59.222 65.837 20.122 -REMARK 33 E HA 4.203 65.837 20.122 -REMARK 33 E CB 29.505 65.837 20.122 -REMARK 33 E CG 35.760 65.837 20.122 -REMARK 34 Q HN 8.063 45.603 20.122 -REMARK 34 Q N 113.614 45.603 20.122 -REMARK 34 Q CA 56.364 45.603 20.122 -REMARK 34 Q HA 4.531 45.603 20.122 -REMARK 34 Q CB 30.469 45.603 20.122 -REMARK 34 Q CG 34.518 45.603 20.122 -REMARK 53 A HN 7.692 34.677 20.122 -REMARK 53 A N 121.565 34.677 20.122 -REMARK 53 A CA 53.549 34.677 20.122 -REMARK 53 A HA 4.222 34.677 20.122 -REMARK 53 A CB 18.127 34.677 20.122 -REMARK 73 V HN 7.599 32.793 20.122 -REMARK 73 V N 119.132 32.793 20.122 -REMARK 73 V CA 60.469 32.793 20.122 -REMARK 73 V HA 3.655 32.793 20.122 -REMARK 73 V CB 30.132 32.793 20.122 -REMARK 74 Q HN 7.851 34.763 20.122 -REMARK 74 Q N 126.055 34.763 20.122 -REMARK 74 Q CA 57.996 34.763 20.122 -REMARK 74 Q HA 3.863 34.763 20.122 -REMARK 74 Q CB 28.559 34.763 20.122 -REMARK 74 Q CG 32.890 34.763 20.122 -REMARK 94 A HN 8.306 32.407 20.122 -REMARK 94 A N 119.344 32.407 20.122 -REMARK 94 A CA 53.949 32.407 20.122 -REMARK 94 A HA 3.947 32.407 20.122 -REMARK 94 A CB 17.941 32.407 20.122 -REMARK 97 S HN 8.785 44.293 20.122 -REMARK 97 S N 117.469 44.293 20.122 -REMARK 97 S CA 58.938 44.293 20.122 -REMARK 97 S HA 4.416 44.293 20.122 -REMARK 97 S CB 63.673 44.293 20.122 -REMARK 98 N CA 53.553 73.163 20.122 -REMARK 98 N HA 4.709 73.163 20.122 -REMARK 98 N CB 38.687 73.163 20.122 - -DATA SEQUENCE GQELPPGTYR VDIYLNNGYM ATRDVTFNTG DSEQGIVPcL TRAQLASMGL -DATA SEQUENCE NTASVAGMNL LADDAcVPLT TMVQDATAHL DVGQQRLNLT IPQAFMSNRA -DATA SEQUENCE R - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 Q CA 55.458 - 2 Q HA 4.395 - 2 Q CB 29.541 - 2 Q CG 33.906 - 3 E HN 8.555 - 3 E N 122.605 - 3 E CA 56.711 - 3 E HA 4.194 - 3 E CB 29.814 - 3 E CG 36.173 - 4 L HN 8.115 - 4 L N 124.085 - 4 L CA 51.967 - 4 L HA 4.691 - 4 L CB 43.381 - 4 L CG 26.950 - 5 P CG 26.690 - 6 P CA 63.046 - 6 P HA 4.274 - 6 P CB 32.410 - 6 P CG 27.300 - 7 G HN 8.205 - 7 G N 107.291 - 7 G CA 44.701 - 7 G HA2 4.067 - 7 G HA3 3.820 - 8 T HN 8.425 - 8 T N 118.325 - 8 T CA 62.425 - 8 T HA 5.024 - 8 T CB 69.375 - 9 Y HN 9.010 - 9 Y N 126.933 - 9 Y CA 56.382 - 9 Y HA 4.686 - 9 Y CB 41.225 - 10 R HN 8.612 - 10 R N 126.383 - 10 R CA 56.337 - 10 R HA 4.685 - 10 R CB 28.580 - 10 R CG 27.271 - 11 V HN 8.547 - 11 V N 119.626 - 11 V CA 57.981 - 11 V HA 4.939 - 11 V CB 35.817 - 12 D HN 8.482 - 12 D N 120.046 - 12 D CA 53.871 - 12 D HA 5.300 - 12 D CB 42.455 - 13 I HN 9.515 - 13 I N 125.056 - 13 I CA 61.838 - 13 I HA 4.801 - 13 I CB 39.012 - 14 Y HN 9.317 - 14 Y N 129.245 - 14 Y CA 56.041 - 14 Y HA 5.107 - 14 Y CB 41.847 - 15 L HN 8.950 - 15 L N 123.221 - 15 L CA 53.256 - 15 L HA 5.218 - 15 L CB 44.694 - 15 L CG 28.580 - 16 N HN 9.453 - 16 N N 129.378 - 16 N CA 54.211 - 16 N HA 4.598 - 16 N CB 35.532 - 17 N HN 9.305 - 17 N N 108.206 - 17 N CA 55.144 - 17 N HA 4.287 - 17 N CB 38.023 - 18 G HN 8.068 - 18 G N 108.290 - 18 G CA 44.150 - 18 G HA2 4.594 - 18 G HA3 3.481 - 19 Y HN 8.781 - 19 Y N 127.336 - 19 Y CA 59.256 - 19 Y HA 2.996 - 19 Y CB 37.455 - 20 M HN 8.400 - 20 M N 125.356 - 20 M CA 54.181 - 20 M HA 4.593 - 20 M CB 34.574 - 20 M CG 32.326 - 21 A HN 6.531 - 21 A N 117.196 - 21 A CA 51.990 - 21 A HA 4.183 - 21 A CB 21.635 - 22 T HN 8.653 - 22 T N 118.757 - 22 T CA 62.129 - 22 T HA 5.550 - 22 T CB 71.010 - 23 R HN 8.810 - 23 R N 122.557 - 23 R CA 53.880 - 23 R HA 4.660 - 23 R CB 34.264 - 23 R CG 26.347 - 24 D HN 8.358 - 24 D N 120.915 - 24 D CA 54.517 - 24 D HA 4.960 - 24 D CB 40.287 - 25 V HN 9.058 - 25 V N 127.435 - 25 V CA 61.160 - 25 V HA 4.235 - 25 V CB 34.917 - 26 T HN 9.290 - 26 T N 126.055 - 26 T CA 63.655 - 26 T HA 4.555 - 26 T CB 69.393 - 27 F HN 9.456 - 27 F N 125.903 - 27 F CA 55.785 - 27 F HA 5.100 - 27 F CB 41.540 - 28 N HN 8.317 - 28 N N 120.044 - 28 N CA 51.355 - 28 N HA 5.269 - 28 N CB 42.188 - 29 T HN 8.857 - 29 T N 116.514 - 29 T CA 64.005 - 29 T HA 4.628 - 29 T CB 69.110 - 35 G HN 7.834 - 35 G N 108.131 - 35 G CA 45.655 - 35 G HA2 3.854 - 35 G HA3 4.203 - 36 I HN 6.738 - 36 I N 109.728 - 36 I CA 58.305 - 36 I HA 5.330 - 36 I CB 43.742 - 37 V HN 9.303 - 37 V N 117.035 - 37 V CA 57.403 - 37 V HA 4.870 - 37 V CB 34.509 - 38 P CA 61.517 - 38 P HA 3.472 - 38 P CB 31.767 - 38 P CG 26.003 - 39 c HN 8.343 - 39 c N 122.484 - 39 c CA 56.768 - 39 c HA 4.695 - 39 c CB 45.345 - 40 L HN 9.125 - 40 L N 130.763 - 40 L CA 52.925 - 40 L HA 4.967 - 40 L CB 44.012 - 40 L CG 27.283 - 41 T HN 8.159 - 41 T N 111.716 - 41 T CA 60.113 - 41 T HA 4.797 - 41 T CB 71.494 - 42 R HN 9.565 - 42 R N 122.330 - 42 R CA 60.524 - 42 R HA 3.737 - 42 R CB 29.508 - 42 R CG 27.313 - 43 A HN 8.922 - 43 A N 119.759 - 43 A CA 54.532 - 43 A HA 4.155 - 43 A CB 18.128 - 44 Q HN 7.623 - 44 Q N 118.706 - 44 Q CA 58.658 - 44 Q HA 3.861 - 44 Q CB 27.927 - 44 Q CG 34.241 - 45 L HN 8.263 - 45 L N 120.053 - 45 L CA 57.991 - 45 L HA 3.908 - 45 L CB 40.912 - 45 L CG 26.989 - 46 A HN 8.941 - 46 A N 123.638 - 46 A CA 54.546 - 46 A HA 4.666 - 46 A CB 17.826 - 47 S HN 7.994 - 47 S N 114.761 - 47 S CA 61.158 - 47 S HA 4.289 - 47 S CB 62.743 - 48 M HN 7.168 - 48 M N 118.743 - 48 M CA 56.113 - 48 M HA 4.369 - 48 M CB 33.621 - 48 M CG 32.672 - 49 G HN 7.473 - 49 G N 103.138 - 49 G CA 44.705 - 49 G HA2 4.278 - 49 G HA3 3.509 - 50 L HN 7.586 - 50 L N 122.640 - 50 L CA 56.141 - 50 L HA 4.451 - 50 L CB 42.846 - 50 L CG 27.325 - 51 N HN 9.186 - 51 N N 124.624 - 51 N CA 51.357 - 51 N HA 4.859 - 51 N CB 36.171 - 52 T HN 8.370 - 52 T N 118.764 - 52 T CA 65.279 - 52 T HA 3.733 - 52 T CB 67.556 - 54 S HN 7.579 - 54 S N 112.024 - 54 S CA 59.266 - 54 S HA 4.390 - 54 S CB 64.309 - 55 V HN 7.002 - 55 V N 122.623 - 55 V CA 60.858 - 55 V HA 4.146 - 55 V CB 32.067 - 56 A HN 8.772 - 56 A N 132.954 - 56 A CA 53.938 - 56 A HA 4.136 - 56 A CB 17.500 - 57 G HN 8.718 - 57 G N 109.149 - 57 G CA 45.643 - 57 G HA2 4.140 - 57 G HA3 3.511 - 58 M HN 7.908 - 58 M N 122.907 - 58 M CA 58.938 - 58 M HA 3.918 - 58 M CB 32.372 - 58 M CG 33.920 - 59 N HN 8.715 - 59 N N 115.617 - 59 N CA 54.521 - 59 N HA 4.335 - 59 N CB 36.771 - 60 L HN 7.007 - 60 L N 117.400 - 60 L CA 54.538 - 60 L HA 4.269 - 60 L CB 42.011 - 60 L CG 26.661 - 61 L HN 6.763 - 61 L N 117.937 - 61 L CA 54.257 - 61 L HA 4.208 - 61 L CB 42.607 - 61 L CG 27.000 - 62 A HN 8.458 - 62 A N 124.348 - 62 A CA 51.990 - 62 A HA 4.358 - 62 A CB 19.105 - 63 D HN 8.684 - 63 D N 120.102 - 63 D CA 57.043 - 63 D HA 4.264 - 63 D CB 40.703 - 64 D HN 8.064 - 64 D N 112.462 - 64 D CA 52.407 - 64 D HA 4.631 - 64 D CB 39.970 - 65 A HN 7.138 - 65 A N 122.370 - 65 A CA 52.030 - 65 A HA 4.164 - 65 A CB 19.957 - 66 c HN 8.350 - 66 c N 118.196 - 66 c CA 52.929 - 66 c HA 4.254 - 66 c CB 39.938 - 67 V HN 9.028 - 67 V N 128.000 - 67 V CA 60.836 - 67 V HA 3.931 - 67 V CB 32.420 - 68 P CA 61.204 - 68 P HA 4.934 - 68 P CB 27.295 - 68 P CG 33.429 - 69 L HN 7.912 - 69 L N 127.482 - 69 L CA 59.301 - 69 L HA 3.531 - 69 L CB 43.417 - 69 L CG 26.052 - 70 T HN 7.831 - 70 T N 103.022 - 70 T CA 63.707 - 70 T HA 4.068 - 70 T CB 68.149 - 71 T HN 7.162 - 71 T N 112.195 - 71 T CA 63.085 - 71 T HA 4.337 - 71 T CB 69.061 - 72 M HN 7.789 - 72 M N 118.937 - 72 M CA 57.699 - 72 M HA 4.216 - 72 M CB 35.465 - 72 M CG 33.623 - 75 D HN 8.500 - 75 D N 116.465 - 75 D CA 56.089 - 75 D HA 4.280 - 75 D CB 39.332 - 76 A HN 7.972 - 76 A N 122.361 - 76 A CA 52.280 - 76 A HA 4.796 - 76 A CB 19.716 - 77 T HN 8.597 - 77 T N 108.864 - 77 T CA 60.561 - 77 T HA 4.799 - 77 T CB 72.883 - 78 A HN 8.518 - 78 A N 121.210 - 78 A CA 51.336 - 78 A HA 5.216 - 78 A CB 21.931 - 79 H HN 8.434 - 79 H N 121.207 - 79 H CA 56.385 - 79 H HA 4.699 - 79 H CB 34.266 - 80 L HN 8.944 - 80 L N 130.520 - 80 L CA 53.578 - 80 L HA 4.661 - 80 L CB 42.797 - 80 L CG 26.688 - 81 D HN 9.123 - 81 D N 128.069 - 81 D CA 51.969 - 81 D HA 4.754 - 81 D CB 41.290 - 82 V HN 8.321 - 82 V N 123.490 - 82 V CA 65.572 - 82 V HA 3.519 - 82 V CB 31.736 - 83 G HN 8.450 - 83 G N 109.597 - 83 G CA 46.899 - 83 G HA2 3.771 - 83 G HA3 3.835 - 84 Q HN 7.341 - 84 Q N 115.600 - 84 Q CA 54.520 - 84 Q HA 4.405 - 84 Q CB 29.827 - 84 Q CG 34.576 - 85 Q HN 7.785 - 85 Q N 118.309 - 85 Q CA 56.724 - 85 Q HA 3.737 - 85 Q CB 26.377 - 85 Q CG 34.567 - 86 R HN 7.931 - 86 R N 116.618 - 86 R CA 54.233 - 86 R HA 5.470 - 86 R CB 35.525 - 86 R CG 26.644 - 87 L HN 9.173 - 87 L N 126.353 - 87 L CA 52.926 - 87 L HA 5.037 - 87 L CB 45.021 - 87 L CG 27.612 - 88 N HN 9.202 - 88 N N 125.171 - 88 N CA 52.623 - 88 N HA 5.379 - 88 N CB 40.276 - 89 L HN 9.486 - 89 L N 126.812 - 89 L CA 52.633 - 89 L HA 5.377 - 89 L CB 45.052 - 89 L CG 26.983 - 90 T HN 8.853 - 90 T N 119.042 - 90 T CA 61.158 - 90 T HA 5.093 - 90 T CB 70.341 - 91 I HN 9.228 - 91 I N 123.777 - 91 I CA 57.370 - 91 I HA 4.531 - 91 I CB 42.475 - 92 P CA 63.382 - 92 P HA 4.398 - 92 P CB 32.386 - 92 P CG 27.963 - 93 Q HN 8.473 - 93 Q N 122.327 - 93 Q CA 58.625 - 93 Q HA 3.731 - 93 Q CB 28.244 - 93 Q CG 33.334 - 95 F HN 7.545 - 95 F N 113.874 - 95 F CA 56.776 - 95 F HA 4.882 - 95 F CB 39.016 - 96 M HN 7.522 - 96 M N 117.164 - 96 M CA 52.648 - 96 M HA 5.103 - 96 M CB 30.870 - 96 M CG 31.119 - 99 R HN 8.170 - 99 R N 121.479 - 99 R CA 55.765 - 99 R HA 4.296 - 99 R CB 30.781 - 99 R CG 26.679 - 100 A HN 8.253 - 100 A N 125.934 - 100 A CA 52.633 - 100 A HA 4.291 - 100 A CB 19.058 - 101 R HN 7.822 - 101 R N 125.459 - 101 R CA 57.065 - 101 R HA 4.130 - 101 R CB 31.405 - 101 R CG 26.979 - -S2 -2 0.577064652871 Q -3 0.604799623197 E -4 0.64185143418 L -6 0.627942952026 P -7 0.669170276491 G -8 0.770524845003 T -9 0.832434174922 Y -10 0.867784633027 R -11 0.893302241956 V -12 0.89155841986 D -13 0.895503639777 I -14 0.8941238508 Y -15 0.900161942503 L -16 0.890785895416 N -17 0.890921448085 N -18 0.88437116835 G -19 0.887866228911 Y -20 0.874635003249 M -21 0.876039060921 A -22 0.871984959369 T -23 0.865670767001 R -24 0.855328835516 D -25 0.858056855958 V -26 0.872952486601 T -27 0.88139057182 F -28 0.87345165842 N -29 0.859334995641 T -35 0.814036333555 G -36 0.905624949256 I -37 0.925393613443 V -38 0.927037151048 P -39 0.913356892632 C -40 0.906368832646 L -41 0.893983277035 T -42 0.890564338768 R -43 0.878009687953 A -44 0.874462813937 Q -45 0.860933674199 L -46 0.833578448684 A -47 0.805086822735 S -48 0.763482799222 M -49 0.762312586414 G -50 0.781822919667 L -51 0.836594516458 N -52 0.863909728628 T -54 0.774988737588 S -55 0.741177422115 V -56 0.758137913 A -57 0.801667477759 G -58 0.839641207796 M -59 0.830155438128 N -60 0.782824808822 L -61 0.773123026683 L -62 0.781095973652 A -63 0.828598433545 D -64 0.845055759674 D -65 0.861772599015 A -66 0.883436037708 C -67 0.893710410228 V -68 0.909019914854 P -69 0.900784285638 L -70 0.877870676445 T -71 0.852051803094 T -72 0.850328052537 M -75 0.873647349568 D -76 0.867144862564 A -77 0.86572404476 T -78 0.869767362573 A -79 0.849335358969 H -80 0.846412618331 L -81 0.82969000995 D -82 0.832404491252 V -83 0.811609063189 G -84 0.833714903946 Q -85 0.864323784539 Q -86 0.908648259874 R -87 0.917120777383 L -88 0.914303830167 N -89 0.910932271558 L -90 0.875001552055 T -91 0.843604270659 I -92 0.814014244333 P -93 0.829506626413 Q -95 0.87902914543 F -96 0.885764774395 M -99 0.600900434781 R -100 0.494331656151 A -101 0.446264311409 R - -pH -7.00 diff --git a/train_model/shifts/6783.tab b/train_model/shifts/6783.tab deleted file mode 100644 index c610f4c..0000000 --- a/train_model/shifts/6783.tab +++ /dev/null @@ -1,1315 +0,0 @@ -REMARK 36 Y HN 9.160 13.830 7.716 -REMARK 36 Y HA 4.720 13.830 7.716 -REMARK 36 Y C 176.910 13.830 7.716 -REMARK 36 Y CA 57.330 13.830 7.716 -REMARK 36 Y CB 38.120 13.830 7.716 -REMARK 36 Y N 125.070 13.830 7.716 -REMARK 37 G HN 8.410 19.943 7.716 -REMARK 37 G HA2 3.980 19.943 7.716 -REMARK 37 G HA3 3.650 19.943 7.716 -REMARK 37 G C 175.230 19.943 7.716 -REMARK 37 G CA 47.580 19.943 7.716 -REMARK 37 G N 111.760 19.943 7.716 -REMARK 38 G HN 9.020 20.293 7.716 -REMARK 38 G HA2 4.050 20.293 7.716 -REMARK 38 G HA3 3.880 20.293 7.716 -REMARK 38 G C 173.860 20.293 7.716 -REMARK 38 G CA 47.540 20.293 7.716 -REMARK 38 G N 112.260 20.293 7.716 -REMARK 39 V HN 7.230 15.167 7.716 -REMARK 39 V HA 4.280 15.167 7.716 -REMARK 39 V C 173.770 15.167 7.716 -REMARK 39 V CA 61.450 15.167 7.716 -REMARK 39 V CB 33.210 15.167 7.716 -REMARK 39 V N 120.830 15.167 7.716 -REMARK 65 L HN 6.140 13.587 7.716 -REMARK 65 L C 174.410 13.587 7.716 -REMARK 65 L CA 56.850 13.587 7.716 -REMARK 65 L CB 41.490 13.587 7.716 -REMARK 65 L CG 25.850 13.587 7.716 -REMARK 65 L N 122.620 13.587 7.716 -REMARK 194 K HN 7.840 14.267 7.716 -REMARK 194 K CA 57.470 14.267 7.716 -REMARK 194 K CB 33.350 14.267 7.716 -REMARK 194 K N 125.560 14.267 7.716 - -DATA SEQUENCE GSPGIRLMAA DISQWAGPLS LQEVDEPPQH ALRVDYGGVT VDELGKVLTP -DATA SEQUENCE TQVMNRPSSI SWDGLDPGKL YTLVLTDPDA PSRKDPKFRE WHHFLVVNMK -DATA SEQUENCE GNDISSGTVL SEYVGSGPPK DTGLHRYVWL VYEQEQPLNC DEPILSNKSG -DATA SEQUENCE DNRGKFKVES FRKKYHLGAP VAGTCFQAEW DDSVPKLHDQ LAGK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 4 G HA2 3.940 - 4 G HA3 3.940 - 4 G C 173.940 - 4 G CA 45.380 - 5 I HN 7.880 - 5 I HA 4.250 - 5 I C 175.950 - 5 I CA 61.070 - 5 I CB 38.990 - 5 I N 120.050 - 6 R HN 8.370 - 6 R HA 4.410 - 6 R C 175.780 - 6 R CA 55.840 - 6 R CB 31.090 - 6 R CG 27.190 - 6 R N 125.550 - 7 L HN 8.370 - 7 L HA 4.410 - 7 L C 177.090 - 7 L CA 55.020 - 7 L CB 42.460 - 7 L CG 24.930 - 7 L N 124.800 - 8 M HN 8.440 - 8 M HA 4.550 - 8 M C 175.090 - 8 M CA 55.410 - 8 M CB 33.210 - 8 M CG 32.110 - 8 M N 121.840 - 9 A HN 8.140 - 9 A HA 4.450 - 9 A C 176.390 - 9 A CA 51.670 - 9 A CB 21.160 - 9 A N 123.800 - 10 A HN 8.200 - 10 A HA 4.130 - 10 A C 176.480 - 10 A CA 52.920 - 10 A CB 20.200 - 10 A N 121.430 - 11 D HN 8.460 - 11 D HA 4.900 - 11 D C 177.530 - 11 D CA 53.590 - 11 D CB 40.720 - 11 D N 119.530 - 12 I HN 8.320 - 12 I HA 4.430 - 12 I C 177.630 - 12 I CA 61.790 - 12 I CB 38.220 - 12 I N 119.530 - 13 S HN 8.650 - 13 S CA 62.700 - 13 S CB 62.500 - 13 S N 119.780 - 14 Q HA 4.580 - 14 Q C 176.390 - 14 Q CA 55.090 - 14 Q CB 27.720 - 14 Q CG 33.650 - 15 W HN 7.880 - 15 W HA 3.870 - 15 W C 173.600 - 15 W CA 62.280 - 15 W CB 30.030 - 15 W N 124.270 - 16 A HN 8.190 - 16 A HA 5.240 - 16 A C 178.660 - 16 A CA 50.660 - 16 A CB 18.560 - 16 A N 115.000 - 17 G HN 7.390 - 17 G C 173.320 - 17 G CA 45.190 - 17 G N 107.740 - 18 P HA 4.250 - 18 P C 178.920 - 18 P CA 65.340 - 18 P CB 32.340 - 18 P CG 27.380 - 19 L HN 9.080 - 19 L HA 3.960 - 19 L C 175.950 - 19 L CA 56.710 - 19 L CB 42.170 - 19 L CG 25.960 - 19 L N 117.550 - 20 S HN 8.640 - 20 S HA 4.450 - 20 S C 175.780 - 20 S CA 57.760 - 20 S CB 62.400 - 20 S N 111.730 - 21 L HN 8.000 - 21 L HA 3.550 - 21 L C 178.750 - 21 L CA 56.850 - 21 L CB 37.060 - 21 L CG 25.650 - 21 L N 116.230 - 22 Q HN 9.820 - 22 Q HA 5.000 - 22 Q C 177.500 - 22 Q CA 56.990 - 22 Q CB 25.690 - 22 Q CG 32.720 - 22 Q N 123.050 - 23 E HN 7.710 - 23 E HA 4.130 - 23 E C 176.480 - 23 E CA 58.440 - 23 E CB 30.700 - 23 E CG 37.340 - 23 E N 119.940 - 24 V HN 8.380 - 24 V HA 4.010 - 24 V C 174.990 - 24 V CA 65.250 - 24 V CB 32.240 - 24 V N 119.780 - 25 D HN 8.150 - 25 D HA 4.850 - 25 D C 174.000 - 25 D CA 53.350 - 25 D CB 42.740 - 25 D N 111.520 - 26 E HN 9.210 - 26 E C 170.060 - 26 E CA 54.830 - 26 E CB 30.220 - 26 E N 119.280 - 28 P HA 4.580 - 28 P C 175.430 - 28 P CA 60.010 - 28 P CB 32.050 - 28 P CG 26.880 - 29 Q HN 6.620 - 29 Q HA 3.760 - 29 Q C 175.960 - 29 Q CA 58.190 - 29 Q CB 29.450 - 29 Q CG 33.850 - 29 Q N 116.020 - 30 H HN 7.580 - 30 H HA 4.950 - 30 H C 174.740 - 30 H CA 54.260 - 30 H CB 34.360 - 30 H N 113.330 - 31 A HN 9.080 - 31 A HA 4.750 - 31 A C 177.000 - 31 A CA 52.160 - 31 A CB 20.390 - 31 A N 123.040 - 32 L HN 7.550 - 32 L HA 4.660 - 32 L C 175.430 - 32 L CA 53.490 - 32 L CB 44.480 - 32 L CG 27.050 - 32 L N 123.520 - 33 R HN 9.350 - 33 R HA 4.610 - 33 R C 172.890 - 33 R CA 56.470 - 33 R CB 30.510 - 33 R CG 28.210 - 33 R N 128.790 - 34 V HN 7.170 - 34 V HA 4.210 - 34 V C 172.890 - 34 V CA 61.550 - 34 V CB 34.750 - 34 V N 123.600 - 35 D HN 8.520 - 35 D HA 5.060 - 35 D C 174.820 - 35 D CA 53.350 - 35 D CB 42.840 - 35 D N 126.810 - 40 T HN 8.560 - 40 T HA 5.250 - 40 T C 174.560 - 40 T CA 60.400 - 40 T CB 71.270 - 40 T N 120.280 - 41 V HN 8.960 - 41 V CA 63.190 - 41 V CB 30.510 - 41 V N 123.970 - 42 D HA 4.680 - 42 D C 173.770 - 42 D CA 53.110 - 42 D CB 40.240 - 43 E HN 7.310 - 43 E C 175.340 - 43 E CA 54.980 - 43 E CB 33.830 - 43 E CG 35.710 - 43 E N 115.550 - 44 L HN 9.230 - 44 L HA 4.270 - 44 L C 177.720 - 44 L CA 57.040 - 44 L CB 41.590 - 44 L CG 25.650 - 44 L N 126.070 - 45 G HN 9.220 - 45 G HA2 4.230 - 45 G HA3 3.380 - 45 G C 173.070 - 45 G CA 46.000 - 45 G N 115.260 - 46 K HN 7.660 - 46 K HA 4.100 - 46 K C 175.180 - 46 K CA 57.670 - 46 K CB 35.520 - 46 K CG 25.040 - 46 K N 122.060 - 47 V HN 8.740 - 47 V HA 4.770 - 47 V C 176.130 - 47 V CA 63.430 - 47 V CB 31.760 - 47 V N 128.310 - 48 L HN 9.190 - 48 L HA 4.900 - 48 L C 176.220 - 48 L CA 53.210 - 48 L CB 45.440 - 48 L CG 27.900 - 48 L N 130.560 - 49 T HN 8.440 - 49 T C 174.550 - 49 T CA 58.430 - 49 T CB 68.570 - 49 T N 109.750 - 50 P HA 3.760 - 50 P C 179.100 - 50 P CA 65.390 - 50 P CB 29.850 - 51 T HN 8.240 - 51 T HA 3.690 - 51 T C 176.040 - 51 T CA 67.500 - 51 T CB 68.670 - 51 T N 114.030 - 52 Q HN 7.580 - 52 Q HA 3.900 - 52 Q C 178.140 - 52 Q CA 58.330 - 52 Q CB 29.250 - 52 Q CG 35.110 - 52 Q N 117.780 - 53 V HN 6.990 - 53 V HA 3.980 - 53 V C 175.410 - 53 V CA 59.580 - 53 V CB 30.890 - 53 V N 108.480 - 54 M HN 6.790 - 54 M HA 4.260 - 54 M C 175.870 - 54 M CA 58.330 - 54 M CB 33.880 - 54 M CG 30.980 - 54 M N 120.480 - 55 N HN 8.130 - 55 N HA 4.970 - 55 N C 172.630 - 55 N CA 50.950 - 55 N CB 41.200 - 55 N N 116.000 - 56 R HN 7.710 - 56 R C 173.870 - 56 R CA 54.160 - 56 R CB 29.930 - 56 R N 115.810 - 57 P HA 4.800 - 57 P C 174.820 - 57 P CA 60.450 - 57 P CB 31.290 - 57 P CG 27.290 - 58 S HN 8.710 - 58 S HA 4.140 - 58 S C 175.790 - 58 S CA 59.340 - 58 S CB 63.170 - 58 S N 116.230 - 59 S HN 7.500 - 59 S HA 4.620 - 59 S C 172.460 - 59 S CA 58.000 - 59 S CB 64.720 - 59 S N 112.510 - 60 I HN 8.380 - 60 I HA 5.230 - 60 I C 174.650 - 60 I CA 59.440 - 60 I CB 41.880 - 60 I N 116.600 - 61 S HN 8.620 - 61 S HA 4.180 - 61 S C 171.320 - 61 S CA 59.200 - 61 S CB 64.140 - 61 S N 111.570 - 62 W HN 6.730 - 62 W HA 4.930 - 62 W C 174.850 - 62 W CA 57.180 - 62 W CB 33.320 - 62 W N 118.760 - 63 D HN 9.190 - 63 D HA 4.180 - 63 D C 175.280 - 63 D CA 55.790 - 63 D CB 40.140 - 63 D N 123.050 - 64 G HN 7.440 - 64 G HA2 3.690 - 64 G HA3 3.690 - 64 G C 174.380 - 64 G CA 44.660 - 64 G N 105.480 - 66 D HN 7.950 - 66 D C 175.010 - 66 D CA 49.890 - 66 D CB 43.040 - 66 D N 127.460 - 67 P HA 4.280 - 67 P C 176.660 - 67 P CA 64.000 - 67 P CB 32.240 - 67 P CG 26.880 - 68 G HN 8.930 - 68 G HA2 4.280 - 68 G HA3 3.600 - 68 G C 174.560 - 68 G CA 44.850 - 68 G N 105.470 - 69 K HN 7.720 - 69 K HA 4.410 - 69 K C 173.970 - 69 K CA 55.740 - 69 K CB 35.620 - 69 K CG 26.670 - 69 K N 122.290 - 70 L HN 8.120 - 70 L HA 5.370 - 70 L C 175.780 - 70 L CA 52.380 - 70 L CB 45.940 - 70 L CG 26.160 - 70 L N 119.230 - 71 Y HN 9.470 - 71 Y HA 5.510 - 71 Y C 174.900 - 71 Y CA 57.480 - 71 Y CB 43.620 - 71 Y N 117.020 - 72 T HN 9.400 - 72 T HA 5.350 - 72 T C 172.470 - 72 T CA 62.560 - 72 T CB 72.910 - 72 T N 118.280 - 73 L HN 9.570 - 73 L HA 5.540 - 73 L C 174.290 - 73 L CA 53.780 - 73 L CB 47.750 - 73 L CG 27.490 - 73 L N 129.970 - 74 V HN 9.400 - 74 V HA 5.190 - 74 V C 173.770 - 74 V CA 60.310 - 74 V CB 36.870 - 74 V N 124.550 - 75 L HN 8.210 - 75 L HA 5.220 - 75 L C 176.210 - 75 L CA 53.970 - 75 L CB 44.190 - 75 L N 125.050 - 76 T HN 9.280 - 76 T HA 5.220 - 76 T C 169.320 - 76 T CA 60.350 - 76 T CB 72.130 - 76 T N 124.300 - 77 D HN 8.430 - 77 D CA 49.940 - 77 D CB 42.940 - 77 D N 126.310 - 78 P HA 4.590 - 78 P C 176.210 - 78 P CA 63.370 - 78 P CB 32.050 - 78 P CG 26.160 - 79 D HN 9.230 - 79 D HA 4.500 - 79 D C 170.630 - 79 D CA 54.550 - 79 D CB 40.920 - 79 D N 129.820 - 80 A HN 5.720 - 80 A C 175.960 - 80 A CA 53.150 - 80 A CB 22.120 - 80 A N 116.030 - 81 P HA 4.880 - 81 P C 174.380 - 81 P CA 64.960 - 81 P CB 34.560 - 81 P CG 24.520 - 82 S HN 6.610 - 82 S HA 4.280 - 82 S C 173.340 - 82 S CA 56.800 - 82 S CB 67.030 - 82 S N 110.170 - 83 R HN 9.000 - 83 R HA 3.850 - 83 R C 177.620 - 83 R CA 58.810 - 83 R CB 30.610 - 83 R CG 26.980 - 83 R N 121.020 - 84 K HN 7.460 - 84 K HA 4.080 - 84 K C 176.650 - 84 K CA 57.570 - 84 K CB 32.820 - 84 K CG 24.830 - 84 K N 115.020 - 85 D HN 7.280 - 85 D CA 51.760 - 85 D CB 40.820 - 85 D N 116.520 - 86 P HA 4.730 - 86 P C 178.740 - 86 P CA 63.470 - 86 P CB 28.870 - 86 P CG 26.570 - 87 K HN 8.400 - 87 K HA 3.960 - 87 K C 177.610 - 87 K CA 59.150 - 87 K CB 33.110 - 87 K CG 24.110 - 87 K N 123.620 - 88 F HN 9.020 - 88 F HA 5.130 - 88 F C 174.560 - 88 F CA 54.260 - 88 F CB 38.510 - 88 F N 116.830 - 89 R HN 7.640 - 89 R HA 4.250 - 89 R C 177.700 - 89 R CA 52.290 - 89 R CB 32.150 - 89 R CG 26.980 - 89 R N 121.290 - 90 E HN 9.700 - 90 E HA 4.750 - 90 E C 174.820 - 90 E CA 58.330 - 90 E CB 30.610 - 90 E CG 35.490 - 90 E N 128.450 - 91 W HN 9.160 - 91 W HA 5.110 - 91 W C 176.470 - 91 W CA 57.810 - 91 W CB 32.050 - 91 W N 124.520 - 92 H HN 7.940 - 92 H HA 5.300 - 92 H C 171.940 - 92 H CA 55.740 - 92 H CB 30.410 - 92 H N 125.020 - 93 H HN 8.700 - 93 H HA 3.800 - 93 H C 175.000 - 93 H CA 59.200 - 93 H CB 31.090 - 93 H N 122.300 - 94 F HN 7.730 - 94 F HA 5.140 - 94 F C 173.060 - 94 F CA 54.450 - 94 F CB 43.330 - 94 F N 118.280 - 95 L HN 8.120 - 95 L HA 5.170 - 95 L C 173.510 - 95 L CA 55.740 - 95 L CB 45.730 - 95 L CG 27.800 - 95 L N 128.810 - 96 V HN 9.230 - 96 V HA 4.830 - 96 V C 174.030 - 96 V CA 60.490 - 96 V CB 35.900 - 96 V N 130.320 - 97 V HN 8.680 - 97 V HA 5.370 - 97 V C 175.370 - 97 V CA 58.580 - 97 V CB 36.670 - 97 V N 116.190 - 98 N HN 9.390 - 98 N HA 3.980 - 98 N C 173.420 - 98 N CA 54.500 - 98 N CB 36.290 - 98 N N 115.510 - 99 M HN 9.330 - 99 M HA 3.930 - 99 M C 174.990 - 99 M CA 56.460 - 99 M CB 34.270 - 99 M CG 29.440 - 99 M N 120.030 - 100 K HN 8.540 - 100 K HA 4.670 - 100 K C 177.630 - 100 K CA 55.790 - 100 K CB 31.570 - 100 K CG 24.730 - 100 K N 127.280 - 101 G HN 9.100 - 101 G HA2 3.900 - 101 G HA3 3.680 - 101 G C 170.010 - 101 G CA 48.260 - 101 G N 118.530 - 102 N HN 7.800 - 102 N HA 4.790 - 102 N C 175.680 - 102 N CA 50.800 - 102 N CB 37.540 - 102 N N 118.790 - 103 D HN 7.960 - 103 D HA 4.780 - 103 D C 177.170 - 103 D CA 52.530 - 103 D CB 39.380 - 103 D N 117.050 - 104 I HN 8.260 - 104 I HA 3.780 - 104 I C 177.360 - 104 I CA 65.920 - 104 I CB 38.220 - 104 I N 129.570 - 105 S HN 8.090 - 105 S HA 4.440 - 105 S C 174.640 - 105 S CA 60.780 - 105 S CB 63.370 - 105 S N 113.030 - 106 S HN 7.890 - 106 S HA 4.540 - 106 S C 175.450 - 106 S CA 59.680 - 106 S CB 65.290 - 106 S N 117.290 - 107 G HN 7.720 - 107 G HA2 3.370 - 107 G HA3 4.330 - 107 G C 172.900 - 107 G CA 44.340 - 107 G N 107.250 - 108 T HN 9.340 - 108 T HA 4.420 - 108 T C 173.230 - 108 T CA 62.560 - 108 T CB 69.920 - 108 T N 118.280 - 109 V HN 8.960 - 109 V HA 3.950 - 109 V C 175.520 - 109 V CA 63.340 - 109 V CB 31.280 - 109 V N 129.560 - 110 L HN 8.390 - 110 L HA 4.540 - 110 L C 176.390 - 110 L CA 56.520 - 110 L CB 41.490 - 110 L CG 26.670 - 110 L N 131.070 - 111 S HN 7.750 - 111 S HA 5.160 - 111 S C 173.270 - 111 S CA 56.030 - 111 S CB 63.080 - 111 S N 111.110 - 112 E HN 8.040 - 112 E HA 4.280 - 112 E C 175.680 - 112 E CA 56.610 - 112 E CB 31.090 - 112 E CG 36.630 - 112 E N 124.570 - 113 Y HN 9.370 - 113 Y HA 4.230 - 113 Y C 174.820 - 113 Y CA 61.410 - 113 Y CB 38.700 - 113 Y N 125.140 - 114 V HN 7.550 - 114 V HA 4.100 - 114 V C 175.430 - 114 V CA 60.980 - 114 V CB 36.100 - 114 V N 129.110 - 115 G HN 8.700 - 115 G HA2 3.840 - 115 G HA3 3.730 - 115 G C 172.470 - 115 G CA 44.900 - 115 G N 113.460 - 116 S HN 6.110 - 116 S C 172.020 - 116 S CA 60.450 - 116 S CB 63.660 - 116 S N 111.000 - 117 G HN 7.490 - 117 G CA 47.150 - 117 G N 110.500 - 119 P HA 4.600 - 119 P C 177.880 - 119 P CA 62.370 - 120 K HN 9.060 - 120 K HA 3.410 - 120 K C 176.040 - 120 K CA 58.480 - 120 K CB 32.250 - 120 K CG 24.420 - 120 K N 129.320 - 121 D HN 8.950 - 121 D HA 4.450 - 121 D C 176.480 - 121 D CA 56.750 - 121 D CB 38.890 - 121 D N 117.770 - 122 T HN 7.520 - 122 T HA 4.650 - 122 T C 174.990 - 122 T CA 62.080 - 122 T CB 71.170 - 122 T N 104.940 - 123 G HN 8.510 - 123 G HA2 4.020 - 123 G HA3 4.190 - 123 G C 173.680 - 123 G CA 44.900 - 123 G N 111.680 - 124 L HN 8.520 - 124 L HA 4.430 - 124 L C 175.340 - 124 L CA 55.170 - 124 L CB 43.050 - 124 L CG 25.650 - 124 L N 118.310 - 125 H HN 9.230 - 125 H HA 4.910 - 125 H C 173.940 - 125 H CA 53.730 - 125 H CB 30.130 - 125 H N 126.070 - 126 R HN 9.150 - 126 R HA 3.790 - 126 R C 171.410 - 126 R CA 55.980 - 126 R CB 30.810 - 126 R CG 25.030 - 126 R N 122.070 - 127 Y HN 8.560 - 127 Y HA 4.270 - 127 Y C 174.730 - 127 Y CA 57.890 - 127 Y CB 38.020 - 127 Y N 118.290 - 128 V HN 8.940 - 128 V HA 4.510 - 128 V C 175.080 - 128 V CA 62.610 - 128 V CB 33.110 - 128 V N 124.550 - 129 W HN 8.640 - 129 W HA 5.840 - 129 W C 176.390 - 129 W CA 55.690 - 129 W CB 34.170 - 129 W N 128.500 - 130 L HN 9.610 - 130 L HA 5.190 - 130 L C 174.380 - 130 L CA 54.590 - 130 L CB 49.020 - 130 L CG 27.390 - 130 L N 121.750 - 131 V HN 8.140 - 131 V HA 5.320 - 131 V C 174.990 - 131 V CA 59.920 - 131 V CB 34.460 - 131 V N 118.290 - 132 Y HN 9.630 - 132 Y HA 4.860 - 132 Y C 175.340 - 132 Y CA 57.090 - 132 Y CB 43.230 - 132 Y N 124.800 - 133 E HN 9.240 - 133 E HA 4.590 - 133 E C 175.260 - 133 E CA 56.520 - 133 E CB 32.250 - 133 E CG 37.040 - 133 E N 124.200 - 134 Q HN 8.610 - 134 Q HA 4.620 - 134 Q C 176.660 - 134 Q CA 54.350 - 134 Q CB 30.320 - 134 Q CG 34.670 - 134 Q N 123.050 - 135 E HN 8.940 - 135 E HA 4.450 - 135 E C 175.780 - 135 E CA 57.280 - 135 E CB 31.180 - 135 E CG 36.730 - 135 E N 121.290 - 136 Q HN 7.880 - 136 Q C 172.800 - 136 Q CA 53.390 - 136 Q CB 29.450 - 136 Q N 115.740 - 137 P HA 4.020 - 137 P C 175.960 - 137 P CA 63.430 - 137 P CB 31.740 - 137 P CG 27.840 - 138 L HN 9.640 - 138 L HA 4.510 - 138 L C 177.090 - 138 L CA 54.020 - 138 L CB 44.310 - 138 L CG 24.730 - 138 L N 124.560 - 139 N HN 8.770 - 139 N HA 4.940 - 139 N C 174.210 - 139 N CA 52.290 - 139 N CB 38.890 - 139 N N 123.300 - 140 C HN 8.720 - 140 C HA 4.740 - 140 C C 176.120 - 140 C CA 59.550 - 140 C CB 29.450 - 140 C N 123.290 - 141 D HN 8.250 - 141 D HA 4.670 - 141 D C 175.720 - 141 D CA 53.150 - 141 D CB 40.240 - 141 D N 121.740 - 142 E HN 8.800 - 142 E C 172.900 - 142 E CA 57.570 - 142 E CB 28.680 - 142 E N 125.810 - 143 P HA 4.420 - 143 P C 174.370 - 143 P CA 62.030 - 143 P CB 31.860 - 143 P CG 26.880 - 144 I HN 7.920 - 144 I HA 4.910 - 144 I C 177.780 - 144 I CA 59.100 - 144 I CB 36.290 - 144 I N 119.030 - 145 L HN 9.390 - 145 L HA 4.800 - 145 L C 177.350 - 145 L CA 53.870 - 145 L CB 41.980 - 145 L CG 25.850 - 145 L N 129.610 - 146 S HN 8.730 - 146 S HA 4.660 - 146 S C 174.640 - 146 S CA 57.040 - 146 S CB 65.000 - 146 S N 120.540 - 147 N HN 8.610 - 147 N HA 4.490 - 147 N C 174.650 - 147 N CA 51.910 - 147 N CB 37.670 - 147 N N 117.280 - 148 K HN 8.020 - 148 K HA 4.510 - 148 K C 174.820 - 148 K CA 55.460 - 148 K CB 32.530 - 148 K CG 24.520 - 148 K N 115.770 - 149 S HN 7.120 - 149 S CA 56.950 - 149 S CB 65.200 - 149 S N 110.000 - 150 G HA2 3.990 - 150 G HA3 4.300 - 150 G C 174.210 - 150 G CA 44.950 - 151 D HN 8.300 - 151 D CA 55.980 - 151 D CB 40.530 - 151 D N 122.020 - 152 N HA 4.430 - 152 N C 174.740 - 152 N CA 55.070 - 152 N CB 37.740 - 153 R HN 7.100 - 153 R HA 3.670 - 153 R C 178.660 - 153 R CA 56.520 - 153 R CB 30.030 - 153 R CG 26.670 - 153 R N 117.040 - 154 G HN 8.180 - 154 G HA2 4.890 - 154 G HA3 3.810 - 154 G C 173.690 - 154 G CA 44.420 - 154 G N 107.060 - 155 K HN 8.150 - 155 K HA 4.020 - 155 K C 175.870 - 155 K CA 57.570 - 155 K CB 28.970 - 155 K CG 25.650 - 155 K N 114.020 - 156 F HN 9.740 - 156 F HA 4.400 - 156 F C 174.200 - 156 F CA 57.420 - 156 F CB 40.920 - 156 F N 122.850 - 157 K HN 7.200 - 157 K HA 4.600 - 157 K C 176.360 - 157 K CA 54.020 - 157 K CB 34.360 - 157 K CG 25.140 - 157 K N 124.350 - 158 V HN 9.990 - 158 V HA 3.800 - 158 V C 175.600 - 158 V CA 66.110 - 158 V CB 31.380 - 158 V N 132.090 - 159 E HN 9.700 - 159 E HA 4.010 - 159 E C 178.220 - 159 E CA 59.340 - 159 E CB 29.930 - 159 E CG 35.390 - 159 E N 122.960 - 160 S HN 6.680 - 160 S HA 5.170 - 160 S C 176.650 - 160 S CA 60.930 - 160 S CB 62.590 - 160 S N 111.770 - 161 F HN 8.050 - 161 F HA 3.960 - 161 F C 175.900 - 161 F CA 61.840 - 161 F CB 39.760 - 161 F N 124.820 - 162 R HN 9.120 - 162 R HA 3.700 - 162 R C 178.750 - 162 R CA 58.430 - 162 R CB 27.240 - 162 R CG 24.520 - 162 R N 118.040 - 163 K HN 7.820 - 163 K HA 4.090 - 163 K C 180.340 - 163 K CA 60.590 - 163 K CB 32.630 - 163 K CG 28.210 - 163 K N 120.290 - 164 K HN 7.900 - 164 K HA 3.650 - 164 K C 177.080 - 164 K CA 59.060 - 164 K CB 31.570 - 164 K CG 24.320 - 164 K N 125.800 - 165 Y HN 6.370 - 165 Y HA 4.190 - 165 Y C 173.250 - 165 Y CA 58.720 - 165 Y CB 37.930 - 165 Y N 113.760 - 166 H HN 7.540 - 166 H HA 4.140 - 166 H C 174.380 - 166 H CA 56.850 - 166 H CB 26.560 - 166 H N 112.720 - 167 L HN 8.490 - 167 L HA 4.610 - 167 L C 178.380 - 167 L CA 53.970 - 167 L CB 41.310 - 167 L CG 27.670 - 167 L N 118.530 - 168 G HN 9.060 - 168 G HA2 3.780 - 168 G HA3 4.130 - 168 G C 171.070 - 168 G CA 43.840 - 168 G N 111.530 - 169 A HN 7.680 - 169 A C 175.380 - 169 A CA 51.230 - 169 A CB 16.920 - 169 A N 117.810 - 170 P HA 3.850 - 170 P C 177.370 - 170 P CA 64.050 - 170 P CB 30.810 - 170 P CG 27.700 - 171 V HN 8.590 - 171 V HA 4.280 - 171 V C 175.160 - 171 V CA 62.800 - 171 V CB 32.340 - 171 V N 119.520 - 172 A HN 7.330 - 172 A C 175.510 - 172 A CA 50.080 - 172 A CB 21.650 - 172 A N 119.460 - 173 G HN 7.650 - 173 G HA2 4.050 - 173 G HA3 4.900 - 173 G C 172.540 - 173 G CA 46.670 - 173 G N 104.470 - 174 T HN 9.740 - 174 T HA 4.820 - 174 T C 171.670 - 174 T CA 61.550 - 174 T CB 67.700 - 174 T N 113.030 - 175 C HN 8.860 - 175 C HA 5.980 - 175 C C 173.940 - 175 C CA 56.080 - 175 C CB 31.100 - 175 C N 121.020 - 176 F HN 9.390 - 176 F HA 5.700 - 176 F C 172.360 - 176 F CA 55.600 - 176 F CB 42.560 - 176 F N 127.230 - 177 Q HN 9.380 - 177 Q C 174.550 - 177 Q CA 53.680 - 177 Q CB 36.580 - 177 Q N 120.000 - 178 A HN 8.430 - 178 A HA 5.190 - 178 A C 175.430 - 178 A CA 52.530 - 178 A CB 22.420 - 178 A N 118.270 - 179 E HN 8.940 - 179 E HA 5.000 - 179 E C 173.940 - 179 E CA 53.250 - 179 E CB 33.780 - 179 E N 120.000 - 180 W HN 8.340 - 180 W HA 3.700 - 180 W C 176.650 - 180 W CA 61.600 - 180 W CB 30.320 - 180 W N 118.300 - 181 D HN 6.370 - 181 D HA 4.070 - 181 D C 173.990 - 181 D CA 52.670 - 181 D CB 42.360 - 181 D N 123.270 - 182 D HN 7.500 - 182 D HA 3.630 - 182 D C 177.170 - 182 D CA 55.740 - 182 D CB 40.140 - 182 D N 111.760 - 183 S HN 8.290 - 183 S HA 4.260 - 183 S C 175.790 - 183 S CA 60.310 - 183 S CB 63.360 - 183 S N 117.800 - 184 V HN 7.520 - 184 V CA 66.980 - 184 V N 124.560 - 186 K HA 4.250 - 186 K C 178.820 - 186 K CA 58.580 - 186 K CB 32.010 - 186 K CG 24.930 - 187 L HN 7.490 - 187 L HA 4.210 - 187 L C 178.750 - 187 L CA 56.890 - 187 L CB 41.490 - 187 L CG 23.700 - 187 L N 123.550 - 188 H HN 8.530 - 188 H HA 4.310 - 188 H C 178.660 - 188 H CA 58.380 - 188 H CB 30.630 - 188 H N 118.530 - 189 D HN 8.150 - 189 D HA 4.440 - 189 D C 177.970 - 189 D CA 57.190 - 189 D CB 40.200 - 189 D N 120.810 - 190 Q HN 8.060 - 190 Q HA 4.770 - 190 Q C 178.670 - 190 Q CA 58.390 - 190 Q CB 29.260 - 190 Q CG 33.750 - 190 Q N 122.040 - 191 L HN 7.990 - 191 L HA 3.990 - 191 L C 176.740 - 191 L CA 55.750 - 191 L CB 42.170 - 191 L CG 26.260 - 191 L N 117.780 - 192 A HN 7.630 - 192 A HA 4.450 - 192 A C 178.150 - 192 A CA 52.000 - 192 A CB 19.330 - 192 A N 121.040 - 193 G HN 7.990 - 193 G HA2 4.060 - 193 G HA3 3.980 - 193 G C 173.960 - 193 G CA 46.100 - 193 G N 108.000 - -S2 -4 0.282978932055 G -5 0.324323986024 I -6 0.38942959633 R -7 0.478808261563 L -8 0.546099505469 M -9 0.632474449147 A -10 0.666245543483 A -11 0.713788304624 D -12 0.738270592417 I -13 0.806556431889 S -14 0.84686441264 Q -15 0.896057322556 W -16 0.897719860047 A -17 0.879508509228 G -18 0.843963473594 P -19 0.834751608467 L -20 0.840832734111 S -21 0.865352570902 L -22 0.860200839045 Q -23 0.838098427735 E -24 0.816087095572 V -25 0.817496924688 D -26 0.838574807799 E -28 0.869716631563 P -29 0.858600349436 Q -30 0.844692715818 H -31 0.838695738429 A -32 0.849238952385 L -33 0.851022530222 R -34 0.831579782775 V -35 0.791755073479 D -40 0.834656584536 T -41 0.805531916855 V -42 0.775347178506 D -43 0.777477240048 E -44 0.785132779454 L -45 0.811065124424 G -46 0.821809096876 K -47 0.845149204742 V -48 0.862979511664 L -49 0.881359255684 T -50 0.892126516749 P -51 0.900722434935 T -52 0.89547146416 Q -53 0.886193499876 V -54 0.861410679178 M -55 0.851785470463 N -56 0.832726148518 R -57 0.834894589195 P -58 0.838045072904 S -59 0.860111970694 S -60 0.876109326848 I -61 0.871221225194 S -62 0.842397498463 W -63 0.804891135071 D -64 0.786639247164 G -66 0.786938856415 D -67 0.772518791118 P -68 0.790300537975 G -69 0.826413310631 K -70 0.886952498444 L -71 0.913690850477 Y -72 0.927073450727 T -73 0.9311121131 L -74 0.932361778191 V -75 0.925911062509 L -76 0.916872865884 T -77 0.900025206869 D -78 0.889429004135 P -79 0.893139882664 D -80 0.900197122043 A -81 0.902001788965 P -82 0.880803595952 S -83 0.858290790048 R -84 0.835882501069 K -85 0.827468532799 D -86 0.837264959047 P -87 0.856184534611 K -88 0.880243188973 F -89 0.880221250095 R -90 0.875896404537 E -91 0.869495897299 W -92 0.884223811485 H -93 0.901921070247 H -94 0.917547252285 F -95 0.924600662778 L -96 0.928657008636 V -97 0.923964654446 V -98 0.89571050087 N -99 0.872228295618 M -100 0.852290331009 K -101 0.852701353427 G -102 0.842767440113 N -103 0.839197677336 D -104 0.82561601576 I -105 0.808291148856 S -106 0.792660136436 S -107 0.795596290902 G -108 0.796690859715 T -109 0.813070043627 V -110 0.807192285313 L -111 0.827823383051 S -112 0.815445198191 E -113 0.826328726309 Y -114 0.828594157177 V -115 0.84978872205 G -116 0.865883461444 S -117 0.867051834678 G -119 0.861330335853 P -120 0.865036325096 K -121 0.83474717623 D -122 0.776579377428 T -123 0.734896453215 G -124 0.747483892731 L -125 0.785029362628 H -126 0.814810336599 R -127 0.819914991132 Y -128 0.846977235084 V -129 0.885213134799 W -130 0.909482450035 L -131 0.896467973619 V -132 0.848180269543 Y -133 0.788274694991 E -134 0.750263518625 Q -135 0.732194087542 E -136 0.745717062456 Q -137 0.754953329603 P -138 0.767344757754 L -139 0.751089195081 N -140 0.751964534419 C -141 0.760473066603 D -142 0.805879027124 E -143 0.834813833962 P -144 0.851305732974 I -145 0.82381416481 L -146 0.803831745727 S -147 0.799365692657 N -148 0.809012517262 K -149 0.813817588191 S -150 0.802717446287 G -151 0.813236807158 D -152 0.821443251128 N -153 0.833932323611 R -154 0.817163966604 G -155 0.806896920621 K -156 0.8169114131 F -157 0.847830630008 K -158 0.887392332447 V -159 0.903403436254 E -160 0.910041228058 S -161 0.905000383882 F -162 0.903490577858 R -163 0.897883162937 K -164 0.889954946328 K -165 0.875861224409 Y -166 0.8564120467 H -167 0.829149682049 L -168 0.80457863312 G -169 0.767777839789 A -170 0.779705201459 P -171 0.803832181622 V -172 0.863871740567 A -173 0.880813422299 G -174 0.899940635423 T -175 0.911815525004 C -176 0.926040952922 F -177 0.92436007289 Q -178 0.91786329162 A -179 0.908700863118 E -180 0.907459927984 W -181 0.898799603485 D -182 0.899842013044 D -183 0.889089749877 S -184 0.887906911114 V -186 0.853235226005 K -187 0.853609040721 L -188 0.877323220784 H -189 0.882480911038 D -190 0.850827098285 Q -191 0.758708297485 L -192 0.676004190057 A -193 0.627675351085 G - -pH -7.30 diff --git a/train_model/shifts/6785.tab b/train_model/shifts/6785.tab deleted file mode 100644 index b2050c3..0000000 --- a/train_model/shifts/6785.tab +++ /dev/null @@ -1,648 +0,0 @@ -REMARK 32 H HN 9.457 89.960 49.474 -REMARK 32 H C 176.835 89.960 49.474 -REMARK 32 H CA 58.236 89.960 49.474 -REMARK 32 H CB 31.866 89.960 49.474 -REMARK 32 H N 132.369 89.960 49.474 -REMARK 33 S HN 8.001 99.650 49.474 -REMARK 33 S CA 62.245 99.650 49.474 -REMARK 33 S N 125.653 99.650 49.474 -REMARK 34 N C 177.600 100.400 49.474 -REMARK 34 N CA 53.526 100.400 49.474 -REMARK 34 N CB 37.030 100.400 49.474 -REMARK 35 G HN 8.656 99.773 49.474 -REMARK 35 G C 174.599 99.773 49.474 -REMARK 35 G CA 44.803 99.773 49.474 -REMARK 35 G N 109.919 99.773 49.474 -REMARK 36 D HN 9.159 88.563 49.474 -REMARK 36 D C 174.210 88.563 49.474 -REMARK 36 D CA 53.836 88.563 49.474 -REMARK 36 D CB 41.090 88.563 49.474 -REMARK 36 D N 125.581 88.563 49.474 - -DATA SEQUENCE MELVMTQTPL SLPVSLGDQA SIScRSSQTI VHSNGDTYLD WFLQKPGQSP -DATA SEQUENCE KLLIYKVSNR FSGVPDRFSG SGSGTDFTLK ISRVEAEDLG VYYcFQGSHV -DATA SEQUENCE PPTFGGGTKL EIKRA -DATA SEQUENCE PPTFGGGTKL EIKRA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M C 171.965 - 1 M CA 55.082 - 2 E HN 8.809 - 2 E C 174.990 - 2 E CA 56.021 - 2 E CB 30.152 - 2 E N 125.322 - 3 L HN 8.847 - 3 L C 175.722 - 3 L CA 55.235 - 3 L CB 41.560 - 3 L N 128.264 - 4 V HN 8.462 - 4 V C 175.730 - 4 V CA 62.017 - 4 V CB 34.309 - 4 V N 126.729 - 5 M HN 8.952 - 5 M C 175.722 - 5 M CA 52.118 - 5 M CB 31.370 - 5 M N 127.855 - 6 T HN 9.631 - 6 T C 174.610 - 6 T CA 62.138 - 6 T CB 70.131 - 6 T N 121.558 - 7 Q HN 9.598 - 7 Q C 175.351 - 7 Q CA 54.596 - 7 Q CB 30.878 - 7 Q N 130.753 - 8 T HN 8.736 - 8 T CA 58.659 - 8 T CB 71.750 - 8 T N 117.522 - 9 P C 174.967 - 9 P CA 62.899 - 9 P CB 34.948 - 10 L HN 8.707 - 10 L C 178.492 - 10 L CA 57.937 - 10 L CB 41.913 - 10 L N 121.103 - 11 S HN 7.789 - 11 S C 172.324 - 11 S CA 56.609 - 11 S CB 64.796 - 11 S N 113.228 - 12 L HN 9.243 - 12 L CA 51.611 - 12 L CB 44.676 - 12 L N 128.531 - 13 P C 177.247 - 13 P CA 60.738 - 13 P CB 31.363 - 14 V HN 9.158 - 14 V C 175.344 - 14 V CA 59.364 - 14 V CB 36.167 - 14 V N 120.183 - 15 S HN 8.564 - 15 S C 174.559 - 15 S CA 57.285 - 15 S CB 63.830 - 15 S N 118.839 - 16 L HN 8.636 - 16 L C 178.742 - 16 L CA 56.751 - 16 L CB 39.790 - 16 L N 123.305 - 17 G HN 9.449 - 17 G C 174.242 - 17 G CA 44.046 - 17 G N 113.520 - 18 D HN 7.887 - 18 D C 175.341 - 18 D CA 54.111 - 18 D CB 41.430 - 18 D N 122.422 - 19 Q HN 8.240 - 19 Q C 175.344 - 19 Q CA 54.681 - 19 Q CB 30.336 - 19 Q N 117.765 - 20 A HN 8.556 - 20 A C 175.544 - 20 A CA 50.872 - 20 A CB 22.950 - 20 A N 123.505 - 21 S HN 7.772 - 21 S C 172.343 - 21 S CA 56.996 - 21 S CB 65.226 - 21 S N 115.903 - 22 I HN 9.072 - 22 I C 174.603 - 22 I CA 61.127 - 22 I CB 41.197 - 22 I N 125.343 - 23 S HN 8.716 - 23 S C 173.916 - 23 S CA 57.697 - 23 S CB 65.515 - 23 S N 120.123 - 24 c HN 9.441 - 24 c C 171.974 - 24 c CA 55.026 - 24 c CB 47.574 - 24 c N 125.860 - 25 R HN 9.128 - 25 R C 175.710 - 25 R CA 53.590 - 25 R CB 33.574 - 25 R N 127.641 - 26 S HN 9.463 - 26 S C 175.721 - 26 S CA 56.017 - 26 S CB 67.455 - 26 S N 120.204 - 27 S HN 8.448 - 27 S C 174.205 - 27 S CA 60.158 - 27 S CB 63.082 - 27 S N 115.907 - 28 Q HN 7.399 - 28 Q C 174.964 - 28 Q CA 53.549 - 28 Q CB 32.724 - 28 Q N 116.902 - 29 T HN 8.720 - 29 T C 173.844 - 29 T CA 62.384 - 29 T CB 68.322 - 29 T N 117.383 - 30 I HN 8.247 - 30 I C 175.761 - 30 I CA 59.580 - 30 I CB 37.667 - 30 I N 119.878 - 31 V HN 7.959 - 31 V C 176.479 - 31 V CA 63.702 - 31 V CB 31.763 - 31 V N 126.045 - 37 T HN 8.123 - 37 T C 172.786 - 37 T CA 62.337 - 37 T CB 69.346 - 37 T N 115.547 - 38 Y HN 6.516 - 38 Y C 172.677 - 38 Y CA 57.626 - 38 Y CB 33.094 - 38 Y N 128.660 - 39 L HN 6.257 - 39 L C 174.599 - 39 L CA 50.653 - 39 L CB 42.064 - 39 L N 125.305 - 40 D HN 9.281 - 40 D C 174.608 - 40 D CA 51.749 - 40 D CB 45.101 - 40 D N 126.245 - 41 W HN 9.032 - 41 W C 175.368 - 41 W CA 55.812 - 41 W CB 34.121 - 41 W N 116.812 - 42 F HN 9.683 - 42 F C 174.223 - 42 F CA 56.855 - 42 F CB 44.390 - 42 F N 118.817 - 43 L HN 8.892 - 43 L C 175.344 - 43 L CA 53.060 - 43 L CB 45.252 - 43 L N 122.507 - 44 Q HN 10.055 - 44 Q C 174.964 - 44 Q CA 54.436 - 44 Q CB 31.652 - 44 Q N 130.106 - 45 K HN 8.751 - 45 K CA 54.492 - 45 K CB 31.031 - 45 K N 132.539 - 46 P C 178.373 - 46 P CA 64.173 - 46 P CB 31.466 - 47 G HN 8.693 - 47 G C 173.851 - 47 G CA 44.965 - 47 G N 113.285 - 48 Q HN 7.970 - 48 Q C 175.904 - 48 Q CA 53.713 - 48 Q CB 31.888 - 48 Q N 118.764 - 49 S HN 8.535 - 49 S CA 56.448 - 49 S CB 61.505 - 49 S N 116.358 - 50 P C 173.084 - 50 P CA 62.615 - 50 P CB 30.903 - 51 K HN 8.296 - 51 K C 175.326 - 51 K CA 54.410 - 51 K CB 35.285 - 51 K N 118.892 - 52 L HN 8.630 - 52 L C 174.981 - 52 L CA 56.014 - 52 L CB 41.789 - 52 L N 127.685 - 53 L HN 8.765 - 53 L C 176.097 - 53 L CA 54.178 - 53 L CB 45.662 - 53 L N 123.474 - 54 I HN 7.008 - 54 I C 173.478 - 54 I CA 56.713 - 54 I CB 42.747 - 54 I N 118.773 - 55 Y HN 9.169 - 55 Y C 174.975 - 55 Y CA 53.510 - 55 Y CB 42.102 - 55 Y N 122.919 - 56 K HN 9.149 - 56 K C 177.601 - 56 K CA 57.437 - 56 K CB 32.048 - 56 K N 125.281 - 57 V HN 10.143 - 57 V C 178.398 - 57 V CA 69.467 - 57 V CB 30.110 - 57 V N 116.061 - 58 S HN 8.576 - 58 S C 175.349 - 58 S CA 57.489 - 58 S CB 66.774 - 58 S N 109.990 - 59 N HN 7.993 - 59 N C 172.700 - 59 N CA 53.079 - 59 N CB 38.044 - 59 N N 123.109 - 60 R HN 8.929 - 60 R C 176.844 - 60 R CA 57.114 - 60 R CB 30.862 - 60 R N 125.053 - 61 F HN 8.337 - 61 F C 173.850 - 61 F CA 56.982 - 61 F CB 39.516 - 61 F N 127.223 - 62 S HN 6.346 - 62 S C 174.969 - 62 S CA 59.371 - 62 S CB 62.866 - 62 S N 120.515 - 63 G HN 8.707 - 63 G C 174.603 - 63 G CA 44.498 - 63 G N 114.725 - 64 V HN 7.895 - 64 V CA 60.743 - 64 V CB 32.958 - 64 V N 126.012 - 65 P C 176.854 - 65 P CA 63.166 - 65 P CB 33.638 - 66 D HN 8.573 - 66 D C 176.094 - 66 D CA 55.382 - 66 D CB 39.514 - 66 D N 119.148 - 67 R HN 6.901 - 67 R C 176.092 - 67 R CA 56.531 - 67 R CB 30.028 - 67 R N 114.585 - 68 F HN 7.714 - 68 F C 174.970 - 68 F CA 57.873 - 68 F CB 40.395 - 68 F N 120.174 - 69 S HN 9.022 - 69 S C 172.334 - 69 S CA 57.130 - 69 S CB 65.809 - 69 S N 115.396 - 70 G HN 8.944 - 70 G C 172.727 - 70 G CA 43.175 - 70 G N 110.844 - 71 S HN 8.952 - 71 S C 173.875 - 71 S CA 57.220 - 71 S CB 66.213 - 71 S N 115.232 - 72 G HN 8.463 - 72 G C 172.338 - 72 G CA 44.688 - 72 G N 109.879 - 73 S HN 7.502 - 73 S C 174.978 - 73 S CA 57.735 - 73 S CB 64.323 - 73 S N 110.605 - 74 G HN 9.046 - 74 G C 171.976 - 74 G CA 47.906 - 74 G N 112.112 - 75 T HN 8.100 - 75 T C 173.858 - 75 T CA 60.545 - 75 T CB 71.143 - 75 T N 116.646 - 76 D HN 7.079 - 76 D C 173.480 - 76 D CA 54.130 - 76 D CB 43.899 - 76 D N 122.625 - 77 F HN 8.865 - 77 F C 175.710 - 77 F CA 57.129 - 77 F CB 42.468 - 77 F N 122.904 - 78 T HN 8.916 - 78 T C 171.963 - 78 T CA 61.677 - 78 T CB 72.891 - 78 T N 118.612 - 79 L HN 8.670 - 79 L C 173.834 - 79 L CA 53.059 - 79 L CB 41.127 - 79 L N 130.389 - 80 K HN 8.971 - 80 K C 174.982 - 80 K CA 54.278 - 80 K CB 35.376 - 80 K N 126.643 - 81 I HN 8.644 - 81 I C 177.230 - 81 I CA 59.718 - 81 I CB 39.312 - 81 I N 123.877 - 82 S HN 9.042 - 82 S C 174.208 - 82 S CA 60.552 - 82 S CB 62.887 - 82 S N 122.454 - 83 R HN 6.469 - 83 R C 173.891 - 83 R CA 55.454 - 83 R CB 31.202 - 83 R N 119.698 - 84 V HN 8.679 - 84 V C 176.468 - 84 V CA 64.274 - 84 V CB 32.681 - 84 V N 124.389 - 85 E HN 9.295 - 85 E C 177.226 - 85 E CA 53.874 - 85 E CB 31.712 - 85 E N 130.006 - 86 A HN 9.127 - 86 A C 180.588 - 86 A CA 55.627 - 86 A CB 17.438 - 86 A N 124.567 - 87 E HN 8.523 - 87 E C 176.081 - 87 E CA 57.553 - 87 E CB 28.856 - 87 E N 114.506 - 88 D HN 8.088 - 88 D C 176.849 - 88 D CA 54.115 - 88 D CB 40.930 - 88 D N 121.110 - 89 L HN 7.086 - 89 L C 176.099 - 89 L CA 56.034 - 89 L CB 40.887 - 89 L N 118.553 - 90 G HN 7.664 - 90 G C 170.462 - 90 G CA 43.730 - 90 G N 108.612 - 91 V HN 8.038 - 91 V C 174.219 - 91 V CA 61.437 - 91 V CB 33.360 - 91 V N 120.745 - 92 Y HN 9.131 - 92 Y C 177.604 - 92 Y CA 56.627 - 92 Y CB 41.833 - 92 Y N 126.933 - 93 Y HN 9.917 - 93 Y C 176.110 - 93 Y CA 57.370 - 93 Y CB 43.059 - 93 Y N 121.975 - 94 c HN 7.833 - 94 c C 173.438 - 94 c CA 53.027 - 94 c CB 44.268 - 94 c N 116.956 - 95 F HN 8.788 - 95 F C 172.234 - 95 F CA 56.186 - 95 F CB 43.259 - 95 F N 124.210 - 96 Q HN 8.549 - 96 Q C 172.718 - 96 Q CA 50.577 - 96 Q CB 29.378 - 96 Q N 125.453 - 97 G HN 8.845 - 97 G C 176.098 - 97 G CA 42.864 - 97 G N 108.672 - 98 S HN 7.977 - 98 S C 172.731 - 98 S CA 60.662 - 98 S CB 65.689 - 98 S N 120.212 - 99 H HN 8.690 - 99 H C 173.480 - 99 H CA 53.195 - 99 H CB 32.192 - 99 H N 119.095 - 100 V HN 8.140 - 100 V CA 60.209 - 100 V CB 32.206 - 100 V N 121.676 - 102 P C 175.732 - 102 P CA 63.131 - 103 T HN 7.612 - 103 T C 171.986 - 103 T CA 60.616 - 103 T CB 74.174 - 103 T N 113.120 - 104 F HN 9.454 - 104 F C 179.110 - 104 F CA 57.030 - 104 F CB 42.342 - 104 F N 121.197 - 105 G HN 9.281 - 105 G C 174.837 - 105 G CA 44.110 - 105 G N 108.877 - 106 G HN 8.409 - 106 G C 174.978 - 106 G CA 45.744 - 106 G N 104.863 - 107 G HN 7.029 - 107 G C 173.086 - 107 G CA 43.741 - 107 G N 107.273 - 108 T HN 8.330 - 108 T C 173.483 - 108 T CA 61.634 - 108 T CB 73.382 - 108 T N 120.171 - 109 K HN 8.521 - 109 K C 173.522 - 109 K CA 55.999 - 109 K CB 33.374 - 109 K N 129.382 - 110 L HN 9.202 - 110 L C 175.335 - 110 L CA 54.934 - 110 L CB 44.165 - 110 L N 133.316 - 111 E HN 8.180 - 111 E C 173.479 - 111 E CA 53.609 - 111 E CB 33.564 - 111 E N 124.999 - 112 I HN 8.329 - 112 I C 176.854 - 112 I CA 59.285 - 112 I CB 38.389 - 112 I N 121.798 - 113 K HN 8.364 - 113 K C 175.724 - 113 K CA 56.357 - 113 K CB 33.286 - 113 K N 128.736 - 114 R HN 8.578 - 114 R C 174.964 - 114 R CA 55.900 - 114 R CB 30.807 - -S2 -1 0.675558703563 M -2 0.694267357461 E -3 0.744501298264 L -4 0.796738825583 V -5 0.838457649429 M -6 0.837278348025 T -7 0.846016398047 Q -8 0.84559980696 T -9 0.854495660175 P -10 0.857009546494 L -11 0.863632246356 S -12 0.875637106449 L -13 0.871246079066 P -14 0.858269015582 V -15 0.819921963814 S -16 0.809554481114 L -17 0.802404445952 G -18 0.821134347164 D -19 0.833873614204 Q -20 0.855316937527 A -21 0.853595069209 S -22 0.874018886211 I -23 0.891562243284 S -24 0.932306367506 C -25 0.910808610319 R -26 0.894002791457 S -27 0.857242681449 S -28 0.849718577068 Q -29 0.795017732131 T -30 0.753280045292 I -31 0.699465228314 V -37 0.822567662735 T -38 0.899677912472 Y -39 0.921353418673 L -40 0.916800823528 D -41 0.908145832509 W -42 0.904491305078 F -43 0.898021093021 L -44 0.873735180011 Q -45 0.816235639374 K -46 0.77457078884 P -47 0.754302250568 G -48 0.783478023404 Q -49 0.816255623007 S -50 0.847253404131 P -51 0.849648325796 K -52 0.865792971861 L -53 0.887200774005 L -54 0.913526162766 I -55 0.923609985202 Y -56 0.919855057979 K -57 0.918500156686 V -58 0.869565701043 S -59 0.825481029178 N -60 0.787477006116 R -61 0.790922317815 F -62 0.785472580719 S -63 0.745960798641 G -64 0.717687773771 V -65 0.710799480902 P -66 0.737717434938 D -67 0.765901665566 R -68 0.799962243266 F -69 0.839042025785 S -70 0.853950087188 G -71 0.834430171997 S -72 0.817878387136 G -73 0.810951420393 S -74 0.838370387335 G -75 0.847536448968 T -76 0.865580282503 D -77 0.866743384993 F -78 0.884823732419 T -79 0.889696279837 L -80 0.877259186838 K -81 0.857275026427 I -82 0.842542771406 S -83 0.850729021444 R -84 0.86441850127 V -85 0.875838476055 E -86 0.872645063892 A -87 0.850470408562 E -88 0.848392881879 D -89 0.84698872193 L -90 0.864444584959 G -91 0.861485180405 V -92 0.885216337264 Y -93 0.907557851696 Y -94 0.938703902663 C -95 0.935425658221 F -96 0.925956565276 Q -97 0.896942666998 G -98 0.854298832596 S -99 0.789011023462 H -100 0.736417512324 V -102 0.793136547833 P -103 0.859677559829 T -104 0.862254944661 F -105 0.847466652897 G -106 0.834122006048 G -107 0.843105422 G -108 0.848498643204 T -109 0.863547401816 K -110 0.866872124403 L -111 0.857781635392 E -112 0.756882130289 I -113 0.629939953667 K -114 0.560277186187 R - -pH -6.00 diff --git a/train_model/shifts/6787.tab b/train_model/shifts/6787.tab deleted file mode 100644 index 2f933af..0000000 --- a/train_model/shifts/6787.tab +++ /dev/null @@ -1,1020 +0,0 @@ -REMARK 59 G HN 8.510 37.063 20.676 -REMARK 59 G HA2 4.190 37.063 20.676 -REMARK 59 G HA3 3.820 37.063 20.676 -REMARK 59 G C 174.040 37.063 20.676 -REMARK 59 G CA 45.600 37.063 20.676 -REMARK 59 G N 109.598 37.063 20.676 -REMARK 60 A HN 8.480 42.100 20.676 -REMARK 60 A HA 4.516 42.100 20.676 -REMARK 60 A C 178.530 42.100 20.676 -REMARK 60 A CA 52.260 42.100 20.676 -REMARK 60 A CB 18.960 42.100 20.676 -REMARK 60 A N 126.508 42.100 20.676 -REMARK 61 S HN 8.260 43.937 20.676 -REMARK 61 S HA 4.396 43.937 20.676 -REMARK 61 S C 176.170 43.937 20.676 -REMARK 61 S CA 59.400 43.937 20.676 -REMARK 61 S CB 63.340 43.937 20.676 -REMARK 61 S N 115.498 43.937 20.676 -REMARK 62 K HN 8.580 41.323 20.676 -REMARK 62 K HA 4.236 41.323 20.676 -REMARK 62 K C 177.940 41.323 20.676 -REMARK 62 K CA 58.080 41.323 20.676 -REMARK 62 K CB 31.990 41.323 20.676 -REMARK 62 K CG 22.401 41.323 20.676 -REMARK 62 K N 123.408 41.323 20.676 -REMARK 63 S HN 8.070 33.597 20.676 -REMARK 63 S HA 4.506 33.597 20.676 -REMARK 63 S C 174.830 33.597 20.676 -REMARK 63 S CA 58.740 33.597 20.676 -REMARK 63 S CB 63.120 33.597 20.676 -REMARK 63 S N 114.398 33.597 20.676 - -DATA SEQUENCE EANSYDSDEA TTLGALEFSL LYDQDNSNLQ CTIIRAKGLK PMDSNGLADP -DATA SEQUENCE YVKLHLLPGA SKSNKLRTKT LRNTRNPVWN ETLQYHGITE EDMQRKTLRI -DATA SEQUENCE SVCDEDKFGH NEFIGETRFS LKKLKANQRK NFNICLERVI - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 E HN 8.680 - 1 E HA 4.316 - 1 E C 176.600 - 1 E CA 56.370 - 1 E CB 29.330 - 1 E CG 35.400 - 1 E N 123.298 - 2 A HN 8.280 - 2 A HA 4.296 - 2 A C 177.750 - 2 A CA 53.120 - 2 A CB 18.580 - 2 A N 125.008 - 3 N HN 8.290 - 3 N HA 4.686 - 3 N C 175.440 - 3 N CA 52.690 - 3 N CB 38.720 - 3 N N 118.008 - 4 S HN 8.120 - 4 S HA 4.416 - 4 S C 174.490 - 4 S CA 57.860 - 4 S CB 63.260 - 4 S N 116.328 - 5 Y HN 8.130 - 5 Y HA 4.586 - 5 Y C 175.790 - 5 Y CA 57.430 - 5 Y CB 38.210 - 5 Y N 122.108 - 6 D HN 8.190 - 6 D HA 4.646 - 6 D C 176.420 - 6 D CA 53.710 - 6 D CB 40.670 - 6 D N 122.348 - 7 S HN 8.130 - 7 S HA 4.406 - 7 S C 174.840 - 7 S CA 58.060 - 7 S CB 63.480 - 7 S N 116.508 - 8 D HN 8.380 - 8 D HA 4.656 - 8 D C 176.890 - 8 D CA 54.210 - 8 D CB 40.510 - 8 D N 122.668 - 9 E HN 8.220 - 9 E HA 4.256 - 9 E C 176.910 - 9 E CA 56.400 - 9 E CB 29.520 - 9 E CG 35.250 - 9 E N 121.208 - 10 A HN 8.250 - 10 A HA 4.386 - 10 A C 178.390 - 10 A CA 52.520 - 10 A CB 18.590 - 10 A N 124.428 - 11 T HN 8.000 - 11 T HA 4.456 - 11 T C 175.300 - 11 T CA 61.280 - 11 T CB 69.570 - 11 T N 112.428 - 12 T HN 8.030 - 12 T HA 4.416 - 12 T C 174.760 - 12 T CA 61.540 - 12 T CB 69.372 - 12 T N 116.998 - 13 L HN 8.410 - 13 L HA 4.356 - 13 L C 176.230 - 13 L CA 55.630 - 13 L CB 43.240 - 13 L CG 26.910 - 13 L N 122.678 - 14 G HN 7.390 - 14 G HA2 3.630 - 14 G HA3 4.290 - 14 G C 172.750 - 14 G CA 43.510 - 14 G N 103.708 - 15 A HN 8.250 - 15 A HA 5.406 - 15 A C 175.950 - 15 A CA 50.170 - 15 A CB 22.100 - 15 A N 121.558 - 16 L HN 9.080 - 16 L HA 5.126 - 16 L C 173.910 - 16 L CA 53.490 - 16 L CB 47.950 - 16 L N 122.508 - 17 E HN 9.230 - 17 E HA 5.736 - 17 E C 176.140 - 17 E CA 54.000 - 17 E CB 32.140 - 17 E CG 35.960 - 17 E N 125.658 - 18 F HN 8.560 - 18 F HA 5.476 - 18 F C 172.170 - 18 F CA 55.040 - 18 F CB 41.100 - 18 F N 120.198 - 19 S HN 9.550 - 19 S HA 5.716 - 19 S C 173.980 - 19 S CA 55.880 - 19 S CB 66.230 - 19 S N 115.058 - 20 L HN 9.000 - 20 L HA 5.576 - 20 L C 175.250 - 20 L CA 52.900 - 20 L CB 48.300 - 20 L CG 26.630 - 20 L N 123.008 - 21 L HN 8.430 - 21 L HA 4.526 - 21 L C 174.380 - 21 L CA 54.370 - 21 L CB 46.110 - 21 L CG 32.840 - 21 L N 120.258 - 22 Y HN 9.970 - 22 Y HA 5.366 - 22 Y C 173.170 - 22 Y CA 54.260 - 22 Y CB 38.400 - 22 Y N 129.518 - 23 D HN 8.720 - 23 D HA 4.746 - 23 D C 175.910 - 23 D CA 51.080 - 23 D CB 40.000 - 23 D N 129.498 - 24 Q HN 7.240 - 24 Q HA 3.316 - 24 Q C 178.820 - 24 Q CA 58.290 - 24 Q CB 29.170 - 24 Q CG 32.900 - 24 Q N 126.038 - 25 D HN 8.680 - 25 D HA 4.346 - 25 D C 177.690 - 25 D CA 56.860 - 25 D CB 39.560 - 25 D N 120.108 - 26 N HN 7.100 - 26 N HA 4.966 - 26 N C 173.700 - 26 N CA 52.450 - 26 N CB 39.490 - 26 N N 114.018 - 27 S HN 7.800 - 27 S HA 4.056 - 27 S C 173.470 - 27 S CA 58.230 - 27 S CB 61.210 - 27 S N 115.198 - 28 N HN 7.680 - 28 N HA 5.846 - 28 N C 173.750 - 28 N CA 50.810 - 28 N CB 42.500 - 28 N N 115.888 - 29 L HN 8.730 - 29 L HA 5.296 - 29 L C 174.270 - 29 L CA 53.290 - 29 L CB 44.990 - 29 L CG 27.560 - 29 L N 125.838 - 30 Q HN 9.480 - 30 Q HA 4.796 - 30 Q C 175.430 - 30 Q CA 54.370 - 30 Q CB 30.200 - 30 Q CG 33.130 - 30 Q N 126.298 - 31 C HN 9.250 - 31 C HA 5.386 - 31 C C 174.070 - 31 C CA 55.770 - 31 C CB 28.330 - 31 C N 125.978 - 32 T HN 9.510 - 32 T HA 4.116 - 32 T C 174.030 - 32 T CA 61.830 - 32 T CB 68.992 - 32 T N 126.538 - 33 I HN 9.290 - 33 I HA 4.106 - 33 I C 175.150 - 33 I CA 58.420 - 33 I CB 34.170 - 33 I N 129.498 - 34 I HN 8.350 - 34 I HA 4.036 - 34 I C 176.410 - 34 I CA 65.200 - 34 I CB 38.430 - 34 I N 129.018 - 35 R HN 8.090 - 35 R HA 5.506 - 35 R C 172.860 - 35 R CA 54.180 - 35 R CB 32.760 - 35 R CG 24.360 - 35 R N 111.198 - 36 A HN 8.890 - 36 A HA 5.766 - 36 A C 175.970 - 36 A CA 49.710 - 36 A CB 22.260 - 36 A N 120.658 - 37 K HN 8.740 - 37 K HA 5.196 - 37 K C 177.440 - 37 K CA 53.950 - 37 K CB 36.060 - 37 K CG 24.360 - 37 K N 119.218 - 38 G HN 8.640 - 38 G HA2 3.660 - 38 G HA3 3.660 - 38 G C 174.960 - 38 G CA 46.730 - 38 G N 113.008 - 39 L HN 8.270 - 39 L HA 4.496 - 39 L C 176.940 - 39 L CA 54.300 - 39 L CB 41.950 - 39 L CG 26.670 - 39 L N 116.458 - 40 K HN 6.970 - 40 K HA 4.356 - 40 K C 176.420 - 40 K CA 54.000 - 40 K CB 34.080 - 40 K CG 22.698 - 40 K N 124.078 - 41 P C 178.460 - 42 M HN 8.080 - 42 M HA 5.046 - 42 M C 176.130 - 42 M CA 52.540 - 42 M CB 33.330 - 42 M CG 31.400 - 42 M N 120.328 - 43 D HN 7.640 - 43 D HA 5.426 - 43 D CA 52.170 - 43 D CB 44.890 - 43 D N 123.438 - 44 S C 174.470 - 44 S CB 62.320 - 45 N HN 7.650 - 45 N HA 4.536 - 45 N C 176.250 - 45 N CA 52.250 - 45 N CB 36.710 - 45 N N 118.998 - 46 G HN 8.200 - 46 G HA2 3.720 - 46 G HA3 4.150 - 46 G C 174.000 - 46 G CA 44.890 - 46 G N 107.748 - 47 L HN 7.940 - 47 L HA 4.526 - 47 L C 173.300 - 47 L CA 52.040 - 47 L CB 42.020 - 47 L N 120.478 - 48 A HN 7.280 - 48 A HA 4.286 - 48 A C 174.310 - 48 A CA 50.970 - 48 A CB 20.520 - 48 A N 120.578 - 49 D HN 8.500 - 49 D HA 6.086 - 49 D C 176.970 - 49 D CA 51.470 - 49 D CB 41.960 - 49 D N 118.298 - 50 P HA 5.936 - 50 P C 177.110 - 50 P CA 62.480 - 50 P CB 33.610 - 50 P CG 27.970 - 51 Y HN 8.790 - 51 Y HA 4.796 - 51 Y C 171.770 - 51 Y CA 56.000 - 51 Y CB 41.450 - 51 Y N 116.898 - 52 V HN 7.980 - 52 V HA 4.816 - 52 V C 174.700 - 52 V CA 59.920 - 52 V CB 33.000 - 52 V N 120.348 - 53 K HN 9.060 - 53 K HA 5.066 - 53 K C 174.810 - 53 K CA 54.420 - 53 K CB 35.800 - 53 K CG 29.969 - 53 K N 125.198 - 54 L HN 8.740 - 54 L HA 5.216 - 54 L C 176.440 - 54 L CA 53.130 - 54 L CB 44.330 - 54 L CG 27.620 - 54 L N 123.918 - 55 H HN 8.770 - 55 H HA 5.206 - 55 H C 173.510 - 55 H CA 54.210 - 55 H CB 33.770 - 55 H N 120.258 - 56 L HN 8.100 - 56 L HA 4.826 - 56 L C 175.090 - 56 L CA 53.870 - 56 L CB 42.790 - 56 L N 127.458 - 57 L HN 8.980 - 57 L HA 4.526 - 57 L C 175.290 - 57 L CB 43.700 - 57 L N 125.198 - 58 P HA 4.566 - 58 P C 176.820 - 58 P CA 62.460 - 58 P CB 34.340 - 64 N HN 8.160 - 64 N HA 4.886 - 64 N C 175.680 - 64 N CA 53.830 - 64 N CB 38.610 - 64 N N 119.348 - 65 K HN 8.150 - 65 K HA 5.046 - 65 K C 175.400 - 65 K CA 55.810 - 65 K CB 33.230 - 65 K CG 24.200 - 65 K N 124.058 - 66 L HN 8.340 - 66 L HA 4.636 - 66 L C 175.700 - 66 L CA 53.340 - 66 L CB 45.830 - 66 L CG 26.660 - 66 L N 123.778 - 67 R HN 8.350 - 67 R HA 5.556 - 67 R C 175.950 - 67 R CA 54.530 - 67 R CB 32.930 - 67 R CG 23.700 - 67 R N 117.628 - 68 T HN 8.570 - 68 T HA 4.586 - 68 T C 175.840 - 68 T CA 60.610 - 68 T CB 72.600 - 68 T N 110.778 - 69 K HN 9.940 - 69 K HA 4.396 - 69 K C 177.610 - 69 K CA 56.780 - 69 K CB 32.580 - 69 K CG 24.640 - 69 K N 121.558 - 70 T HN 8.860 - 70 T HA 4.266 - 70 T C 175.100 - 70 T CA 62.060 - 70 T CB 69.940 - 70 T N 121.508 - 71 L HN 8.510 - 71 L HA 4.686 - 71 L C 174.950 - 71 L CA 52.640 - 71 L CB 42.670 - 71 L CG 24.528 - 71 L N 131.168 - 72 R HN 7.930 - 72 R HA 4.966 - 72 R C 177.570 - 72 R CA 54.430 - 72 R CB 31.090 - 72 R CG 27.380 - 72 R N 116.498 - 73 N HN 9.270 - 73 N HA 4.226 - 73 N C 175.700 - 73 N CA 53.550 - 73 N CB 36.670 - 73 N N 119.278 - 74 T HN 8.890 - 74 T HA 4.516 - 74 T C 180.980 - 74 T CA 60.400 - 74 T CB 68.460 - 74 T N 112.578 - 75 R HN 8.690 - 75 R HA 4.276 - 75 R C 174.690 - 75 R CA 54.390 - 75 R CB 31.180 - 75 R CG 27.150 - 75 R N 122.538 - 76 N HN 8.600 - 76 N HA 5.486 - 76 N C 175.310 - 76 N CA 51.170 - 76 N CB 40.880 - 76 N N 118.088 - 77 P HA 3.786 - 77 P C 174.980 - 77 P CA 62.140 - 77 P CB 32.730 - 77 P CG 29.440 - 78 V HN 7.380 - 78 V HA 4.166 - 78 V C 175.260 - 78 V CA 61.480 - 78 V CB 32.310 - 78 V N 119.808 - 79 W HN 8.010 - 79 W HA 4.576 - 79 W C 176.630 - 79 W CA 61.860 - 79 W CB 29.290 - 79 W N 124.688 - 80 N HN 8.940 - 80 N HA 4.416 - 80 N C 174.420 - 80 N CA 54.050 - 80 N CB 37.770 - 80 N N 118.178 - 81 E HN 8.190 - 81 E HA 4.806 - 81 E C 175.260 - 81 E CA 55.500 - 81 E CB 34.200 - 81 E CG 36.580 - 81 E N 118.718 - 82 T HN 9.070 - 82 T HA 3.946 - 82 T C 173.270 - 82 T CA 63.710 - 82 T CB 68.950 - 82 T N 122.888 - 83 L HN 9.070 - 83 L HA 4.686 - 83 L C 175.360 - 83 L CA 52.780 - 83 L CB 43.190 - 83 L CG 27.090 - 83 L N 131.598 - 84 Q HN 8.420 - 84 Q HA 5.246 - 84 Q C 174.110 - 84 Q CA 54.140 - 84 Q CB 33.720 - 84 Q CG 32.390 - 84 Q N 119.938 - 85 Y HN 8.790 - 85 Y HA 4.586 - 85 Y C 175.680 - 85 Y CA 57.290 - 85 Y CB 40.460 - 85 Y N 121.498 - 86 H HN 8.920 - 86 H HA 5.466 - 86 H C 174.660 - 86 H CA 53.540 - 86 H CB 30.160 - 86 H N 121.108 - 87 G HN 8.900 - 87 G HA2 3.790 - 87 G HA3 4.010 - 87 G C 174.490 - 87 G CA 46.170 - 87 G N 112.438 - 88 I HN 7.880 - 88 I HA 4.456 - 88 I C 176.230 - 88 I CA 57.610 - 88 I CB 36.970 - 88 I N 121.418 - 89 T HN 9.010 - 89 T HA 4.776 - 89 T C 175.670 - 89 T CA 60.650 - 89 T CB 72.220 - 89 T N 120.908 - 90 E HN 9.020 - 90 E HA 3.936 - 90 E C 179.340 - 90 E CA 59.190 - 90 E CB 28.500 - 90 E CG 35.270 - 90 E N 120.838 - 91 E HN 8.100 - 91 E HA 3.956 - 91 E C 179.220 - 91 E CA 59.160 - 91 E CB 28.840 - 91 E CG 36.020 - 91 E N 119.018 - 92 D HN 7.590 - 92 D HA 4.186 - 92 D C 178.710 - 92 D CA 57.120 - 92 D CB 40.880 - 92 D N 120.418 - 93 M HN 7.550 - 93 M HA 4.046 - 93 M C 177.620 - 93 M CA 55.210 - 93 M CB 29.010 - 93 M CG 31.360 - 93 M N 117.508 - 94 Q HN 7.290 - 94 Q HA 3.966 - 94 Q C 178.310 - 94 Q CA 56.460 - 94 Q CB 28.760 - 94 Q CG 33.430 - 94 Q N 112.478 - 95 R HN 7.510 - 95 R HA 4.526 - 95 R C 177.960 - 95 R CA 56.430 - 95 R CB 32.870 - 95 R CG 27.070 - 95 R N 115.708 - 96 K HN 8.070 - 96 K HA 5.016 - 96 K C 176.450 - 96 K CA 57.100 - 96 K CB 34.630 - 96 K CG 27.010 - 96 K N 118.118 - 97 T HN 9.100 - 97 T HA 4.636 - 97 T C 172.130 - 97 T CA 61.790 - 97 T CB 72.160 - 97 T N 118.008 - 98 L HN 9.040 - 98 L HA 4.896 - 98 L C 174.350 - 98 L CA 52.980 - 98 L CB 44.750 - 98 L N 126.658 - 99 R HN 9.250 - 99 R HA 4.826 - 99 R C 174.650 - 99 R CA 54.920 - 99 R CB 32.220 - 99 R CG 27.040 - 99 R N 129.598 - 100 I HN 8.780 - 100 I HA 4.536 - 100 I C 174.810 - 100 I CA 60.740 - 100 I CB 38.590 - 100 I N 130.208 - 101 S HN 9.010 - 101 S HA 5.166 - 101 S C 172.610 - 101 S CA 57.150 - 101 S CB 64.610 - 101 S N 120.548 - 102 V HN 9.130 - 102 V HA 4.586 - 102 V C 175.210 - 102 V CA 61.000 - 102 V CB 31.080 - 102 V N 124.768 - 103 C HN 8.750 - 103 C HA 4.796 - 103 C C 180.980 - 103 C CA 57.120 - 103 C CB 31.480 - 103 C N 126.038 - 104 D HN 9.160 - 104 D HA 4.936 - 104 D C 174.730 - 104 D CA 51.010 - 104 D CB 44.520 - 104 D N 119.548 - 105 E HN 9.490 - 105 E HA 4.646 - 105 E CA 57.080 - 105 E CB 31.190 - 105 E N 128.398 - 106 D HN 8.500 - 106 D HA 5.326 - 106 D C 174.730 - 106 D CA 52.090 - 106 D CB 41.640 - 106 D N 118.138 - 107 K HN 8.030 - 107 K HA 4.076 - 107 K C 177.320 - 107 K CA 56.860 - 107 K CB 32.790 - 107 K CG 24.366 - 107 K N 119.158 - 108 F HN 8.610 - 108 F HA 4.406 - 108 F C 176.720 - 108 F CA 58.520 - 108 F CB 36.240 - 108 F N 116.708 - 109 G HN 8.400 - 109 G HA2 3.710 - 109 G HA3 3.970 - 109 G C 174.710 - 109 G CA 45.360 - 109 G N 107.248 - 110 H HN 7.560 - 110 H HA 4.856 - 110 H C 173.470 - 110 H CA 54.500 - 110 H CB 29.090 - 110 H N 119.318 - 111 N HN 8.480 - 111 N HA 5.316 - 111 N C 174.420 - 111 N CA 52.520 - 111 N CB 42.200 - 111 N N 120.578 - 112 E HN 8.930 - 112 E HA 4.736 - 112 E C 175.880 - 112 E CA 54.600 - 112 E CB 33.880 - 112 E CG 37.680 - 112 E N 119.118 - 113 F HN 8.970 - 113 F HA 4.576 - 113 F C 175.080 - 113 F CA 58.590 - 113 F CB 40.240 - 113 F N 124.308 - 114 I HN 8.780 - 114 I HA 4.006 - 114 I C 175.550 - 114 I CA 63.760 - 114 I CB 38.250 - 114 I N 124.598 - 115 G HN 7.130 - 115 G HA2 3.530 - 115 G HA3 3.990 - 115 G CA 46.010 - 115 G N 100.168 - 116 E HN 9.690 - 116 E HA 5.796 - 116 E C 174.990 - 116 E CA 53.960 - 116 E CB 34.470 - 116 E CG 34.570 - 116 E N 117.828 - 117 T HN 8.830 - 117 T HA 4.656 - 117 T C 171.440 - 117 T CA 61.220 - 117 T CB 69.460 - 117 T N 113.398 - 118 R HN 8.210 - 118 R HA 5.356 - 118 R C 175.480 - 118 R CA 54.200 - 118 R CB 32.650 - 118 R CG 27.380 - 118 R N 123.448 - 119 F HN 9.070 - 119 F HA 4.776 - 119 F C 174.280 - 119 F CA 57.170 - 119 F CB 42.250 - 119 F N 124.288 - 120 S HN 8.230 - 120 S HA 4.246 - 120 S C 173.580 - 120 S CA 58.450 - 120 S CB 62.280 - 120 S N 125.968 - 121 L HN 7.420 - 121 L HA 3.916 - 121 L C 177.740 - 121 L CA 57.500 - 121 L CB 39.840 - 121 L CG 25.130 - 121 L N 127.498 - 122 K HN 8.020 - 122 K HA 4.056 - 122 K C 177.310 - 122 K CA 57.590 - 122 K CB 31.090 - 122 K CG 22.930 - 122 K N 119.548 - 123 K HN 7.490 - 123 K HA 4.186 - 123 K C 177.210 - 123 K CA 56.320 - 123 K CB 32.370 - 123 K CG 25.140 - 123 K N 117.558 - 124 L HN 7.750 - 124 L HA 4.656 - 124 L C 175.920 - 124 L CA 53.920 - 124 L CB 43.230 - 124 L CG 26.210 - 124 L N 122.198 - 125 K HN 8.820 - 125 K HA 4.546 - 125 K C 177.180 - 125 K CA 54.640 - 125 K CB 32.940 - 125 K CG 24.300 - 125 K N 125.818 - 126 A HN 8.920 - 126 A HA 4.256 - 126 A C 177.690 - 126 A CA 53.630 - 126 A CB 18.880 - 126 A N 126.878 - 127 N HN 9.330 - 127 N HA 4.226 - 127 N C 173.890 - 127 N CA 54.730 - 127 N CB 36.660 - 127 N N 114.398 - 128 Q HN 7.700 - 128 Q HA 4.646 - 128 Q C 175.140 - 128 Q CA 54.330 - 128 Q CB 30.270 - 128 Q CG 33.110 - 128 Q N 118.198 - 129 R HN 9.080 - 129 R HA 4.676 - 129 R C 175.800 - 129 R CA 56.390 - 129 R CB 29.800 - 129 R CG 27.030 - 129 R N 131.598 - 130 K HN 8.800 - 130 K HA 4.526 - 130 K C 173.640 - 130 K CA 54.280 - 130 K CB 35.640 - 130 K CG 24.200 - 130 K N 128.858 - 131 N HN 8.300 - 131 N HA 4.536 - 131 N C 174.090 - 131 N CA 52.220 - 131 N CB 40.040 - 131 N N 123.658 - 132 F HN 8.820 - 132 F HA 4.476 - 132 F C 175.090 - 132 F CA 56.780 - 132 F CB 42.260 - 132 F N 119.428 - 133 N HN 8.500 - 133 N HA 5.256 - 133 N C 174.930 - 133 N CA 52.700 - 133 N CB 38.930 - 133 N N 122.228 - 134 I HN 8.830 - 134 I HA 4.886 - 134 I C 175.850 - 134 I CA 57.980 - 134 I CB 42.770 - 134 I N 120.638 - 135 C HN 8.730 - 135 C HA 4.736 - 135 C C 174.940 - 135 C CA 58.920 - 135 C CB 27.310 - 135 C N 123.178 - 136 L HN 8.470 - 136 L HA 4.056 - 136 L C 175.800 - 136 L CA 54.820 - 136 L CB 42.860 - 136 L CG 26.120 - 136 L N 124.658 - 137 E HN 9.150 - 137 E HA 4.846 - 137 E C 176.110 - 137 E CA 54.140 - 137 E CB 32.980 - 137 E CG 35.450 - 137 E N 119.198 - 138 R HN 8.480 - 138 R HA 4.436 - 138 R C 175.900 - 138 R CA 55.820 - 138 R CB 30.820 - 138 R CG 27.100 - 138 R N 120.078 - 139 V HN 8.380 - 139 V HA 3.916 - 139 V C 176.120 - 139 V CA 61.960 - 139 V CB 31.810 - 139 V N 122.318 - 140 I HN 8.100 - 140 I HA 4.116 - 140 I C 176.200 - 140 I CA 60.490 - 140 I CB 38.440 - 140 I N 126.658 - -S2 -1 0.240799000461 E -2 0.267323836838 A -3 0.325135033269 N -4 0.411275945186 S -5 0.486020495485 Y -6 0.575293601186 D -7 0.602390526213 S -8 0.62688261979 D -9 0.540489616941 E -10 0.46942011453 A -11 0.438765647452 T -12 0.516845111839 T -13 0.658587872191 L -14 0.817263828968 G -15 0.892280301672 A -16 0.919929148618 L -17 0.928963450707 E -18 0.931122476902 F -19 0.927378991667 S -20 0.926342861598 L -21 0.91393322175 L -22 0.913959694543 Y -23 0.90354723378 D -24 0.904792063169 Q -25 0.882934854705 D -26 0.876822631208 N -27 0.878776523058 S -28 0.899542854071 N -29 0.908903414294 L -30 0.896438629238 Q -31 0.885355697689 C -32 0.868607707494 T -33 0.880876160914 I -34 0.895809075557 I -35 0.924540487211 R -36 0.919529551299 A -37 0.879414191507 K -38 0.824496626071 G -39 0.788399409938 L -40 0.792453953837 K -41 0.817317262758 P -42 0.837268019535 M -43 0.827996074827 D -44 0.780520929633 S -45 0.770908618292 N -46 0.782061568346 G -47 0.846814842971 L -48 0.883310347374 A -49 0.910853902506 D -50 0.912471631941 P -51 0.909931456722 Y -52 0.902285971858 V -53 0.892749376522 K -54 0.878958419319 L -55 0.846483246628 H -56 0.813361214829 L -57 0.771863585234 L -58 0.759594092221 P -64 0.688756129893 N -65 0.791942426466 K -66 0.839503711708 L -67 0.851400374447 R -68 0.789535150163 T -69 0.769487212003 K -70 0.777927459365 T -71 0.835468960035 L -72 0.86353196625 R -73 0.854632178595 N -74 0.850554021275 T -75 0.8353746606 R -76 0.829234481173 N -77 0.813341830036 P -78 0.789141876824 V -79 0.785271663073 W -80 0.794645324733 N -81 0.835808389284 E -82 0.869015123341 T -83 0.87821487864 L -84 0.862977005285 Q -85 0.798954626591 Y -86 0.779865386364 H -87 0.769929454857 G -88 0.821044081887 I -89 0.85172863513 T -90 0.892251896889 E -91 0.903408440112 E -92 0.904806247765 D -93 0.880108556038 M -94 0.858723117516 Q -95 0.835886335453 R -96 0.843013851927 K -97 0.858935109738 T -98 0.881418066934 L -99 0.882979667011 R -100 0.871357046595 I -101 0.870965757717 S -102 0.872061901051 V -103 0.876187344361 C -104 0.845060900759 D -105 0.80274899076 E -106 0.756565368416 D -107 0.701121420604 K -108 0.671536079287 F -109 0.657956990334 G -110 0.699339755037 H -111 0.729687288384 N -112 0.753549455045 E -113 0.759055203478 F -114 0.799983516425 I -115 0.848675957725 G -116 0.88936286181 E -117 0.876915710454 T -118 0.855597881748 R -119 0.820288405411 F -120 0.797759220619 S -121 0.778339367791 L -122 0.765244478341 K -123 0.766100923471 K -124 0.760958713277 L -125 0.772219586202 K -126 0.778379027576 A -127 0.807687323436 N -128 0.828121660781 Q -129 0.835648287882 R -130 0.824279173919 K -131 0.778775775471 N -132 0.780289358873 F -133 0.781017819979 N -134 0.812604125711 I -135 0.783236995577 C -136 0.75712265554 L -137 0.720554737775 E -138 0.651937565534 R -139 0.58213723843 V -140 0.536415363541 I - -pH -5.00 diff --git a/train_model/shifts/6801.tab b/train_model/shifts/6801.tab deleted file mode 100644 index 4363bf4..0000000 --- a/train_model/shifts/6801.tab +++ /dev/null @@ -1,665 +0,0 @@ -REMARK 54 S HN 8.440 32.753 17.677 -REMARK 54 S HA 4.699 32.753 17.677 -REMARK 54 S C 176.061 32.753 17.677 -REMARK 54 S CA 56.488 32.753 17.677 -REMARK 54 S CB 64.474 32.753 17.677 -REMARK 54 S N 115.117 32.753 17.677 -REMARK 55 M HN 8.926 40.497 17.677 -REMARK 55 M HA 4.298 40.497 17.677 -REMARK 55 M C 177.601 40.497 17.677 -REMARK 55 M CA 58.022 40.497 17.677 -REMARK 55 M CB 32.753 40.497 17.677 -REMARK 55 M N 126.877 40.497 17.677 -REMARK 56 R HN 7.996 39.363 17.677 -REMARK 56 R HA 4.256 39.363 17.677 -REMARK 56 R C 177.551 39.363 17.677 -REMARK 56 R CA 58.022 39.363 17.677 -REMARK 56 R CB 30.038 39.363 17.677 -REMARK 56 R CG 27.639 39.363 17.677 -REMARK 56 R N 114.844 39.363 17.677 -REMARK 57 Q HN 7.797 39.600 17.677 -REMARK 57 Q HA 4.426 39.600 17.677 -REMARK 57 Q C 175.321 39.600 17.677 -REMARK 57 Q CA 56.067 39.600 17.677 -REMARK 57 Q CB 30.688 39.600 17.677 -REMARK 57 Q CG 34.289 39.600 17.677 -REMARK 57 Q N 116.485 39.600 17.677 -REMARK 64 G HN 8.659 28.380 17.677 -REMARK 64 G HA2 3.449 28.380 17.677 -REMARK 64 G HA3 4.115 28.380 17.677 -REMARK 64 G C 174.181 28.380 17.677 -REMARK 64 G CA 45.070 28.380 17.677 -REMARK 64 G N 103.083 28.380 17.677 -REMARK 88 Q HN 8.583 43.973 17.677 -REMARK 88 Q HA 4.625 43.973 17.677 -REMARK 88 Q C 175.761 43.973 17.677 -REMARK 88 Q CA 55.090 43.973 17.677 -REMARK 88 Q CB 29.821 43.973 17.677 -REMARK 88 Q CG 34.289 43.973 17.677 -REMARK 88 Q N 122.228 43.973 17.677 - -DATA SEQUENCE MADEKPKEGV KTENNDHINL KVAGQDGSVV QFKIKRHTPL SKLMKAYCER -DATA SEQUENCE QGLSMRQIRF RFDGQPINET DTPAQLEMED EDTIDVFQQQ TGGVYY - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 D C 175.941 - 3 D CA 55.753 - 3 D CB 41.009 - 4 E HN 8.494 - 4 E HA 4.230 - 4 E C 176.401 - 4 E CA 56.696 - 4 E CB 32.238 - 4 E CG 36.294 - 4 E N 122.411 - 5 K HN 8.323 - 5 K HA 4.534 - 5 K CA 54.504 - 5 K CB 32.167 - 5 K CG 24.543 - 5 K N 124.689 - 6 P HA 4.374 - 6 P C 177.111 - 6 P CA 63.301 - 6 P CB 32.167 - 6 P CG 27.475 - 7 K HN 8.430 - 7 K HA 4.239 - 7 K C 176.891 - 7 K CA 57.357 - 7 K CB 32.753 - 7 K CG 24.543 - 7 K N 123.048 - 8 E HN 8.430 - 8 E HA 4.267 - 8 E C 177.011 - 8 E CA 56.263 - 8 E CB 30.257 - 8 E CG 36.272 - 8 E N 122.269 - 9 G HN 8.401 - 9 G HA2 3.918 - 9 G HA3 4.090 - 9 G C 174.111 - 9 G CA 45.070 - 9 G N 110.742 - 10 V HN 7.912 - 10 V HA 4.062 - 10 V C 176.381 - 10 V CA 62.128 - 10 V CB 32.528 - 10 V N 120.313 - 11 K HN 8.447 - 11 K HA 4.386 - 11 K C 176.811 - 11 K CA 55.677 - 11 K CB 32.753 - 11 K CG 24.543 - 11 K N 126.330 - 12 T HN 8.182 - 12 T HA 4.266 - 12 T C 174.671 - 12 T CA 61.958 - 12 T CB 69.937 - 12 T N 117.032 - 13 E HN 8.436 - 13 E HA 4.273 - 13 E CA 56.263 - 13 E CB 30.178 - 13 E CG 36.272 - 13 E N 123.869 - 14 N HN 8.473 - 14 N HA 4.648 - 14 N C 175.031 - 14 N CA 53.331 - 14 N CB 39.044 - 14 N N 120.587 - 15 N HN 8.548 - 15 N HA 4.869 - 15 N C 175.041 - 15 N CA 52.744 - 15 N CB 38.651 - 15 N N 121.134 - 16 D HN 8.360 - 16 D HA 4.617 - 16 D C 176.061 - 16 D CA 54.548 - 16 D CB 41.551 - 16 D N 120.587 - 17 H HN 8.114 - 17 H HA 4.861 - 17 H C 174.901 - 17 H CA 56.263 - 17 H CB 31.580 - 17 H N 117.305 - 18 I HN 9.082 - 18 I HA 4.574 - 18 I C 172.951 - 18 I CA 59.782 - 18 I CB 42.137 - 18 I N 118.399 - 19 N HN 8.960 - 19 N HA 5.421 - 19 N C 174.861 - 19 N CA 52.080 - 19 N CB 40.378 - 19 N N 123.322 - 20 L HN 9.017 - 20 L HA 5.034 - 20 L C 175.961 - 20 L CA 53.331 - 20 L CB 46.217 - 20 L CG 26.889 - 20 L N 124.146 - 21 K HN 8.618 - 21 K HA 4.863 - 21 K C 175.381 - 21 K CA 55.148 - 21 K CB 34.513 - 21 K CG 25.716 - 21 K N 120.860 - 22 V HN 9.153 - 22 V HA 4.861 - 22 V C 175.601 - 22 V CA 61.541 - 22 V CB 32.458 - 22 V N 122.228 - 23 A HN 9.252 - 23 A HA 5.217 - 23 A C 177.081 - 23 A CA 50.935 - 23 A CB 21.024 - 23 A N 133.440 - 24 G HN 8.606 - 24 G HA2 3.745 - 24 G HA3 4.534 - 24 G C 176.091 - 24 G CA 43.897 - 24 G N 110.468 - 25 Q HN 8.935 - 25 Q HA 4.143 - 25 Q C 176.101 - 25 Q CA 58.022 - 25 Q CB 28.648 - 25 Q CG 34.513 - 25 Q N 121.407 - 26 D HN 8.290 - 26 D HA 4.474 - 26 D C 176.991 - 26 D CA 53.331 - 26 D CB 39.791 - 26 D N 117.579 - 27 G HN 7.874 - 27 G HA2 3.693 - 27 G HA3 4.266 - 27 G C 174.521 - 27 G CA 45.070 - 27 G N 109.063 - 28 S HN 7.981 - 28 S HA 4.316 - 28 S C 174.631 - 28 S CA 58.609 - 28 S CB 64.474 - 28 S N 117.579 - 29 V HN 8.520 - 29 V HA 4.948 - 29 V C 175.651 - 29 V CA 61.541 - 29 V CB 35.099 - 29 V N 123.048 - 30 V HN 8.599 - 30 V HA 4.320 - 30 V C 174.471 - 30 V CA 60.955 - 30 V CB 34.487 - 30 V N 127.697 - 31 Q HN 8.425 - 31 Q HA 5.177 - 31 Q C 174.961 - 31 Q CA 55.090 - 31 Q CB 30.994 - 31 Q CG 34.513 - 31 Q N 125.783 - 32 F HN 9.078 - 32 F HA 4.689 - 32 F CA 57.358 - 32 F CB 44.728 - 32 F N 121.632 - 33 K C 176.241 - 33 K CA 55.428 - 33 K CB 33.701 - 33 K CG 24.822 - 34 I HN 8.911 - 34 I HA 4.832 - 34 I CA 59.195 - 34 I CB 42.137 - 34 I N 123.006 - 35 K C 178.651 - 35 K CA 57.028 - 35 K CB 32.178 - 35 K CG 26.345 - 36 R HN 8.166 - 36 R HA 3.578 - 36 R C 176.041 - 36 R CA 59.782 - 36 R CB 29.821 - 36 R N 118.399 - 37 H HN 7.818 - 37 H HA 4.738 - 37 H C 174.521 - 37 H CA 55.090 - 37 H CB 28.648 - 37 H N 111.835 - 38 T HN 7.407 - 38 T HA 4.508 - 38 T CA 60.858 - 38 T CB 71.073 - 38 T N 122.228 - 39 P HA 4.228 - 39 P C 178.491 - 39 P CA 62.714 - 39 P CB 31.580 - 39 P CG 28.063 - 40 L HN 9.029 - 40 L HA 3.723 - 40 L C 177.661 - 40 L CA 57.436 - 40 L CB 41.551 - 40 L CG 29.234 - 40 L N 123.452 - 41 S HN 8.378 - 41 S HA 3.921 - 41 S C 176.151 - 41 S CA 61.622 - 41 S CB 62.548 - 41 S N 116.485 - 42 K HN 7.695 - 42 K HA 3.927 - 42 K C 179.221 - 42 K CA 59.782 - 42 K CB 32.753 - 42 K CG 25.129 - 42 K N 120.313 - 43 L HN 6.862 - 43 L HA 3.541 - 43 L CA 57.357 - 43 L CB 42.137 - 43 L CG 27.475 - 43 L N 122.128 - 44 M C 177.541 - 44 M CA 57.998 - 45 K HN 8.243 - 45 K HA 3.967 - 45 K C 178.881 - 45 K CA 59.782 - 45 K CB 32.753 - 45 K CG 25.701 - 45 K N 119.219 - 46 A HN 7.455 - 46 A HA 4.214 - 46 A C 180.871 - 46 A CA 55.090 - 46 A CB 17.057 - 46 A N 122.228 - 47 Y HN 8.788 - 47 Y HA 4.047 - 47 Y C 177.161 - 47 Y CA 63.139 - 47 Y CB 38.032 - 47 Y N 120.587 - 48 C HN 8.348 - 48 C HA 3.739 - 48 C C 177.471 - 48 C CA 65.647 - 48 C CB 26.315 - 48 C N 117.579 - 49 E HN 8.319 - 49 E HA 4.004 - 49 E C 179.411 - 49 E CA 59.195 - 49 E CB 28.648 - 49 E CG 36.272 - 49 E N 119.493 - 50 R HN 7.996 - 50 R HA 4.040 - 50 R C 178.231 - 50 R CA 58.609 - 50 R CB 29.821 - 50 R CG 26.889 - 50 R N 120.582 - 51 Q HN 7.738 - 51 Q HA 4.247 - 51 Q C 176.361 - 51 Q CA 54.731 - 51 Q CB 30.407 - 51 Q CG 33.340 - 51 Q N 113.203 - 52 G HN 7.726 - 52 G HA2 3.880 - 52 G HA3 3.880 - 52 G C 174.761 - 52 G CA 46.902 - 52 G N 110.195 - 53 L HN 8.024 - 53 L HA 4.648 - 53 L C 176.061 - 53 L CA 52.744 - 53 L CB 46.829 - 53 L CG 28.648 - 53 L N 119.766 - 58 I HN 7.304 - 58 I HA 4.951 - 58 I CA 59.195 - 58 I CB 40.964 - 58 I N 115.664 - 59 R HN 8.448 - 59 R HA 4.583 - 59 R C 173.951 - 59 R CA 53.948 - 59 R CB 33.218 - 59 R CG 26.277 - 59 R N 121.681 - 60 F HN 9.042 - 60 F HA 5.287 - 60 F C 176.201 - 60 F CA 56.303 - 60 F CB 41.551 - 60 F N 120.931 - 61 R HN 9.514 - 61 R HA 5.192 - 61 R C 173.971 - 61 R CA 54.958 - 61 R CB 34.513 - 61 R CG 29.234 - 61 R N 122.416 - 62 F HN 8.994 - 62 F HA 5.287 - 62 F C 175.381 - 62 F CA 55.989 - 62 F CB 42.030 - 62 F N 121.134 - 63 D HN 9.434 - 63 D HA 4.004 - 63 D C 176.081 - 63 D CA 54.498 - 63 D CB 38.651 - 63 D N 132.620 - 65 Q HN 7.878 - 65 Q HA 4.883 - 65 Q CA 52.108 - 65 Q CB 30.058 - 65 Q CG 33.846 - 65 Q N 121.407 - 66 P HA 4.685 - 66 P C 176.481 - 66 P CA 63.378 - 66 P CB 32.168 - 66 P CG 28.062 - 67 I HN 7.865 - 67 I HA 4.384 - 67 I C 175.241 - 67 I CA 60.368 - 67 I CB 40.378 - 67 I N 120.313 - 68 N HN 9.187 - 68 N HA 4.948 - 68 N C 176.181 - 68 N CA 52.108 - 68 N CB 40.964 - 68 N N 124.689 - 69 E HN 9.046 - 69 E HA 3.733 - 69 E C 176.051 - 69 E CA 59.782 - 69 E CB 30.548 - 69 E CG 37.445 - 69 E N 120.855 - 70 T HN 7.239 - 70 T HA 4.433 - 70 T C 175.821 - 70 T CA 61.541 - 70 T CB 69.338 - 70 T N 102.811 - 71 D HN 7.531 - 71 D HA 4.720 - 71 D C 175.261 - 71 D CA 55.090 - 71 D CB 42.137 - 71 D N 123.886 - 72 T HN 7.333 - 72 T HA 5.035 - 72 T CA 57.548 - 72 T CB 69.578 - 72 T N 108.827 - 73 P HA 4.191 - 73 P C 178.911 - 73 P CA 65.647 - 73 P CB 32.208 - 73 P CG 27.475 - 74 A HN 8.225 - 74 A HA 4.019 - 74 A C 181.461 - 74 A CA 54.504 - 74 A CB 18.091 - 74 A N 117.305 - 75 Q HN 7.920 - 75 Q HA 4.069 - 75 Q C 178.071 - 75 Q CA 58.582 - 75 Q CB 28.598 - 75 Q CG 33.937 - 75 Q N 120.841 - 76 L HN 7.392 - 76 L HA 4.331 - 76 L C 174.951 - 76 L CA 54.504 - 76 L CB 42.137 - 76 L CG 27.475 - 76 L N 117.579 - 77 E HN 7.684 - 77 E HA 3.754 - 77 E C 176.231 - 77 E CA 57.436 - 77 E CB 25.716 - 77 E CG 36.272 - 77 E N 114.844 - 78 M HN 7.732 - 78 M HA 4.184 - 78 M C 175.341 - 78 M CA 56.849 - 78 M CB 34.487 - 78 M CG 29.821 - 78 M N 117.173 - 79 E HN 9.357 - 79 E HA 4.489 - 79 E C 174.771 - 79 E CA 53.331 - 79 E CB 32.753 - 79 E CG 35.686 - 79 E N 122.661 - 80 D HN 8.392 - 80 D HA 4.480 - 80 D C 177.591 - 80 D CA 57.038 - 80 D CB 42.030 - 80 D N 118.672 - 81 E HN 9.469 - 81 E HA 3.681 - 81 E C 175.711 - 81 E CA 58.218 - 81 E CB 25.918 - 81 E CG 36.137 - 81 E N 117.032 - 82 D HN 8.014 - 82 D HA 4.856 - 82 D C 174.751 - 82 D CA 55.928 - 82 D CB 42.030 - 82 D N 121.134 - 83 T HN 8.385 - 83 T HA 5.157 - 83 T C 174.281 - 83 T CA 62.128 - 83 T CB 71.504 - 83 T N 114.297 - 84 I HN 9.437 - 84 I HA 4.541 - 84 I C 173.871 - 84 I CA 60.368 - 84 I CB 40.964 - 84 I N 127.771 - 85 D HN 8.986 - 85 D HA 5.287 - 85 D C 175.071 - 85 D CA 54.168 - 85 D CB 45.252 - 85 D N 127.150 - 86 V HN 7.808 - 86 V HA 4.669 - 86 V C 175.021 - 86 V CA 60.368 - 86 V CB 33.926 - 86 V N 119.219 - 87 F HN 8.642 - 87 F HA 4.688 - 87 F C 174.381 - 87 F CA 56.263 - 87 F CB 41.551 - 87 F N 125.236 - 89 Q HN 8.420 - 89 Q HA 4.290 - 89 Q C 175.621 - 89 Q CA 56.067 - 89 Q CB 29.821 - 89 Q CG 33.340 - 89 Q N 124.326 - 90 Q HN 8.618 - 90 Q HA 4.426 - 90 Q C 176.261 - 90 Q CA 56.067 - 90 Q CB 29.821 - 90 Q CG 32.997 - 90 Q N 123.062 - 91 T HN 8.281 - 91 T HA 4.346 - 91 T C 175.261 - 91 T CA 62.198 - 91 T CB 70.211 - 91 T N 116.310 - 92 G HN 8.483 - 92 G HA2 3.974 - 92 G HA3 3.974 - 92 G C 174.661 - 92 G CA 45.070 - 92 G N 112.109 - 93 G HN 8.219 - 93 G HA2 3.868 - 93 G HA3 3.868 - 93 G C 173.761 - 93 G CA 45.331 - 93 G N 109.374 - 94 V HN 7.795 - 94 V HA 4.008 - 94 V C 175.001 - 94 V CA 62.128 - 94 V CB 32.753 - 94 V N 119.766 - 95 Y HN 7.700 - 95 Y HA 4.352 - 95 Y CA 59.195 - 95 Y CB 39.791 - 95 Y N 128.932 - -S2 -3 0.32492246154 D -4 0.368638532799 E -5 0.375173972014 K -6 0.358810068327 P -7 0.318528047179 K -8 0.312869282381 E -9 0.32976138648 G -10 0.343755295702 V -11 0.357960354026 K -12 0.35033920438 T -13 0.330697588118 E -14 0.38161103779 N -15 0.478823934435 N -16 0.653486640016 D -17 0.751708710581 H -18 0.835741128988 I -19 0.852310203503 N -20 0.866034835035 L -21 0.862352915294 K -22 0.864473045889 V -23 0.859277523437 A -24 0.835488566606 G -25 0.787345945547 Q -26 0.724872066732 D -27 0.69728350241 G -28 0.715172508664 S -29 0.7756195785 V -30 0.81309635223 V -31 0.813805625055 Q -32 0.805178331007 F -33 0.821290457743 K -34 0.853858409822 I -35 0.86105539351 K -36 0.843330863125 R -37 0.801451618825 H -38 0.791429911849 T -39 0.80041976872 P -40 0.838196394988 L -41 0.866661069372 S -42 0.885412110333 K -43 0.89166177669 L -44 0.88935819264 M -45 0.890393363053 K -46 0.901080446625 A -47 0.91497237921 Y -48 0.922261743993 C -49 0.900353486476 E -50 0.85500441895 R -51 0.820196255719 Q -52 0.812269825325 G -53 0.835409923165 L -58 0.907859988957 I -59 0.895624546109 R -60 0.887464699566 F -61 0.888446464948 R -62 0.884868656417 F -63 0.876501430399 D -65 0.793044997037 Q -66 0.744086563855 P -67 0.749251219323 I -68 0.778272032571 N -69 0.825113217933 E -70 0.835322420604 T -71 0.845341547099 D -72 0.859515213547 T -73 0.869696845098 P -74 0.871363195324 A -75 0.858467784364 Q -76 0.845784366387 L -77 0.837683670571 E -78 0.842752835405 M -79 0.858399444927 E -80 0.871250867652 D -81 0.864140039379 E -82 0.851026809264 D -83 0.845054669505 T -84 0.85513548857 I -85 0.853970788728 D -86 0.828201296304 V -87 0.740828190388 F -89 0.418672405179 Q -90 0.30725591112 Q -91 0.27440953934 T -92 0.272135434655 G -93 0.237543782861 G -94 0.179920760547 V -95 0.142954262875 Y - -pH -6.00 diff --git a/train_model/shifts/6821.tab b/train_model/shifts/6821.tab deleted file mode 100644 index 37338d9..0000000 --- a/train_model/shifts/6821.tab +++ /dev/null @@ -1,1035 +0,0 @@ -REMARK 1 A HA 4.393 35.090 14.856 -REMARK 1 A C 173.448 35.090 14.856 -REMARK 1 A CA 51.764 35.090 14.856 -REMARK 1 A CB 19.981 35.090 14.856 -REMARK 127 G HN 8.650 26.683 14.856 -REMARK 127 G HA2 4.141 26.683 14.856 -REMARK 127 G HA3 3.975 26.683 14.856 -REMARK 127 G C 176.836 26.683 14.856 -REMARK 127 G CA 45.522 26.683 14.856 -REMARK 127 G N 104.648 26.683 14.856 -REMARK 128 K HN 7.452 37.620 14.856 -REMARK 128 K HA 4.556 37.620 14.856 -REMARK 128 K C 177.450 37.620 14.856 -REMARK 128 K CA 54.294 37.620 14.856 -REMARK 128 K CB 31.320 37.620 14.856 -REMARK 128 K CG 21.825 37.620 14.856 -REMARK 128 K N 119.169 37.620 14.856 -REMARK 136 K HN 7.694 31.573 14.856 -REMARK 136 K HA 4.661 31.573 14.856 -REMARK 136 K C 177.111 31.573 14.856 -REMARK 136 K CA 58.177 31.573 14.856 -REMARK 136 K CB 34.491 31.573 14.856 -REMARK 136 K CG 22.892 31.573 14.856 -REMARK 136 K N 123.313 31.573 14.856 -REMARK 153 Q HN 7.986 30.930 14.856 -REMARK 153 Q HA 3.540 30.930 14.856 -REMARK 153 Q C 181.008 30.930 14.856 -REMARK 153 Q CA 57.779 30.930 14.856 -REMARK 153 Q CB 28.955 30.930 14.856 -REMARK 153 Q CG 27.379 30.930 14.856 -REMARK 153 Q N 123.926 30.930 14.856 - -DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF -DATA SEQUENCE GDNTAGCTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE -DATA SEQUENCE DSVISLSGDH SIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLACGVIG -DATA SEQUENCE IAQ - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 T HN 8.548 - 2 T HA 4.628 - 2 T C 172.728 - 2 T CA 62.192 - 2 T CB 69.792 - 2 T N 114.366 - 3 K HN 8.683 - 3 K HA 5.311 - 3 K C 174.626 - 3 K CA 54.817 - 3 K CB 36.903 - 3 K CG 25.090 - 3 K N 125.049 - 4 A HN 9.152 - 4 A HA 5.514 - 4 A C 175.396 - 4 A CA 50.457 - 4 A N 123.595 - 5 V HN 9.569 - 5 V HA 5.363 - 5 V C 171.008 - 5 V CA 60.162 - 5 V CB 35.877 - 5 V N 121.951 - 6 A HN 9.182 - 6 A HA 4.697 - 6 A C 174.786 - 6 A N 126.410 - 7 V HN 9.093 - 7 V HA 4.348 - 7 V C 175.385 - 7 V CA 61.500 - 7 V CB 32.054 - 7 V N 123.978 - 8 L HN 8.906 - 8 L HA 4.306 - 8 L C 175.814 - 8 L CA 53.956 - 8 L CB 42.595 - 8 L CG 27.575 - 8 L N 126.747 - 9 K HN 8.412 - 9 K HA 4.806 - 9 K C 175.709 - 9 K CB 37.060 - 9 K CG 24.762 - 9 K N 121.215 - 10 G HN 8.969 - 10 G HA2 4.585 - 10 G HA3 4.538 - 10 G C 172.583 - 10 G CA 44.636 - 10 G N 112.605 - 11 D HN 8.770 - 11 D HA 4.793 - 11 D C 176.358 - 11 D CB 40.360 - 11 D N 121.561 - 12 G HN 8.020 - 12 G HA2 4.161 - 12 G HA3 4.371 - 12 G C 173.590 - 12 G CA 43.573 - 12 G N 110.173 - 13 P HA 4.522 - 13 P C 176.543 - 13 P CA 63.455 - 13 P CB 32.817 - 13 P CG 26.201 - 14 V HN 7.273 - 14 V HA 4.526 - 14 V C 175.837 - 14 V CA 62.925 - 14 V CB 30.642 - 14 V N 120.508 - 15 Q HN 8.014 - 15 Q HA 4.931 - 15 Q C 174.273 - 15 Q CB 32.551 - 15 Q CG 32.712 - 15 Q N 123.633 - 16 G HN 8.237 - 16 G HA2 4.496 - 16 G HA3 4.516 - 16 G C 170.706 - 16 G CA 45.513 - 16 G N 107.474 - 17 I HN 7.964 - 17 I HA 4.733 - 17 I C 174.285 - 17 I CB 41.421 - 17 I N 120.828 - 18 I HN 8.749 - 18 I HA 4.270 - 18 I C 172.071 - 18 I CA 56.593 - 18 I CB 37.830 - 18 I N 126.719 - 19 N HN 8.766 - 19 N HA 4.775 - 19 N C 172.027 - 19 N CB 40.700 - 19 N N 123.960 - 20 F HN 8.396 - 20 F HA 5.863 - 20 F C 176.219 - 20 F CA 55.006 - 20 F CB 42.845 - 20 F N 114.652 - 21 E HN 9.550 - 21 E HA 5.325 - 21 E C 173.509 - 21 E CA 55.971 - 21 E CB 34.122 - 21 E CG 36.319 - 21 E N 121.981 - 22 Q HN 9.332 - 22 Q HA 4.945 - 22 Q C 174.250 - 22 Q N 130.868 - 23 K HN 9.098 - 23 K HA 4.134 - 23 K C 176.323 - 23 K CA 59.361 - 23 K CB 32.955 - 23 K CG 25.267 - 23 K N 129.238 - 24 E HN 8.176 - 24 E HA 4.694 - 24 E C 177.005 - 24 E CA 53.796 - 24 E CB 32.200 - 24 E CG 35.053 - 24 E N 116.035 - 25 S HN 8.815 - 25 S HA 4.006 - 25 S C 174.725 - 25 S CA 60.559 - 25 S CB 62.099 - 25 S N 118.771 - 26 N HN 8.454 - 26 N HA 4.700 - 26 N C 174.922 - 26 N CA 53.656 - 26 N CB 37.886 - 26 N N 117.722 - 27 G HN 8.000 - 27 G HA2 4.582 - 27 G HA3 3.996 - 27 G C 172.004 - 27 G CA 43.948 - 27 G N 108.151 - 28 P HA 4.604 - 28 P C 176.080 - 28 P CA 62.920 - 28 P CB 32.687 - 28 P CG 26.885 - 29 V HN 9.062 - 29 V HA 4.661 - 29 V C 175.374 - 29 V CA 60.925 - 29 V CB 33.708 - 29 V N 121.857 - 30 K HN 9.227 - 30 K HA 4.959 - 30 K C 175.258 - 30 K CB 34.423 - 30 K CG 28.893 - 30 K N 128.438 - 31 V HN 9.316 - 31 V HA 5.007 - 31 V C 175.350 - 31 V CB 33.572 - 31 V N 126.482 - 32 W HN 8.993 - 32 W HA 5.563 - 32 W C 173.301 - 32 W CA 55.888 - 32 W CB 32.234 - 32 W N 126.396 - 33 G HN 8.389 - 33 G HA2 3.907 - 33 G HA3 4.337 - 33 G C 171.401 - 33 G CA 44.132 - 33 G N 108.703 - 34 S HN 7.904 - 34 S HA 5.596 - 34 S C 172.930 - 34 S CA 56.531 - 34 S CB 64.707 - 34 S N 114.656 - 35 I HN 8.553 - 35 I HA 4.594 - 35 I C 172.884 - 35 I CA 59.893 - 35 I N 123.649 - 36 K HN 9.135 - 36 K HA 5.342 - 36 K C 175.455 - 36 K CA 54.373 - 36 K CB 35.513 - 36 K CG 24.123 - 36 K N 124.669 - 37 G HN 8.252 - 37 G HA2 4.000 - 37 G HA3 3.610 - 37 G C 174.667 - 37 G CA 44.748 - 37 G N 106.313 - 38 L HN 8.158 - 38 L HA 4.052 - 38 L C 177.030 - 38 L CA 53.023 - 38 L CB 44.242 - 38 L N 120.976 - 39 T HN 8.508 - 39 T HA 4.228 - 39 T C 176.187 - 39 T CA 60.972 - 39 T CB 69.766 - 39 T N 110.783 - 40 E HN 8.847 - 40 E HA 3.749 - 40 E C 176.231 - 40 E CA 57.496 - 40 E CB 30.108 - 40 E N 126.496 - 41 G HN 8.759 - 41 G HA2 3.753 - 41 G HA3 4.676 - 41 G C 173.162 - 41 G CA 42.598 - 41 G N 114.578 - 42 L HN 8.308 - 42 L HA 4.767 - 42 L C 177.377 - 42 L CB 44.339 - 42 L CG 27.334 - 42 L N 120.856 - 43 H HN 8.771 - 43 H HA 4.268 - 43 H C 174.621 - 43 H CA 54.139 - 43 H CB 31.671 - 43 H N 114.654 - 44 G HN 9.020 - 44 G HA2 4.740 - 44 G HA3 3.066 - 44 G C 171.737 - 44 G CA 46.203 - 44 G N 110.836 - 45 F HN 8.773 - 45 F HA 5.508 - 45 F C 173.057 - 45 F CA 55.773 - 45 F CB 42.069 - 45 F N 127.760 - 46 H HN 8.521 - 46 H HA 5.917 - 46 H C 175.652 - 46 H CA 51.039 - 46 H N 118.453 - 47 V HN 9.755 - 47 V HA 4.766 - 47 V C 176.833 - 47 V CB 32.759 - 47 V N 121.869 - 48 H HN 9.998 - 48 H HA 4.938 - 48 H C 174.146 - 48 H N 130.189 - 49 E HN 8.731 - 49 E HA 3.748 - 49 E C 174.864 - 49 E CA 61.389 - 49 E CB 31.296 - 49 E N 119.504 - 50 F HN 8.601 - 50 F HA 5.037 - 50 F C 178.269 - 50 F CB 38.303 - 50 F N 111.535 - 51 G HN 10.081 - 51 G HA2 4.315 - 51 G HA3 3.701 - 51 G C 171.807 - 51 G N 120.213 - 52 D HN 6.214 - 52 D HA 4.459 - 52 D C 176.667 - 52 D CB 41.972 - 52 D N 115.692 - 53 N HN 9.303 - 53 N HA 5.101 - 53 N C 177.132 - 53 N CB 38.904 - 53 N N 127.058 - 54 T HN 9.142 - 54 T HA 3.706 - 54 T C 175.629 - 54 T CA 64.454 - 54 T CB 68.813 - 54 T N 117.441 - 55 A HN 8.158 - 55 A HA 4.788 - 55 A C 177.577 - 55 A CB 17.885 - 55 A N 125.766 - 56 G HN 7.354 - 56 G HA2 4.029 - 56 G HA3 3.589 - 56 G C 174.909 - 56 G CA 45.505 - 56 G N 109.173 - 57 C HN 8.992 - 57 C HA 4.345 - 57 C C 177.302 - 57 C CA 58.162 - 57 C CB 28.058 - 57 C N 121.060 - 58 T HN 8.151 - 58 T HA 3.988 - 58 T C 174.845 - 58 T CA 65.227 - 58 T CB 67.395 - 58 T N 114.899 - 59 S HN 7.335 - 59 S HA 4.532 - 59 S C 174.189 - 59 S CA 57.052 - 59 S CB 62.789 - 59 S N 110.521 - 60 A HN 6.871 - 60 A HA 4.553 - 60 A C 176.264 - 60 A CA 57.237 - 60 A CB 18.405 - 60 A N 120.541 - 61 G HN 7.988 - 61 G HA2 4.202 - 61 G HA3 3.753 - 61 G C 172.622 - 61 G CA 44.452 - 61 G N 103.232 - 62 P HA 5.212 - 62 P C 176.095 - 62 P CA 62.769 - 62 P CB 32.817 - 63 H HN 7.714 - 63 H HA 3.726 - 63 H C 175.142 - 63 H CA 55.749 - 63 H CB 30.346 - 63 H N 116.755 - 64 F HN 8.662 - 64 F HA 4.447 - 64 F C 174.612 - 64 F N 121.169 - 65 N HN 9.464 - 65 N HA 4.794 - 65 N C 172.661 - 65 N CB 39.320 - 65 N N 128.107 - 66 P HA 4.387 - 66 P C 176.836 - 66 P CA 64.158 - 67 L HN 7.587 - 67 L HA 4.494 - 67 L C 175.629 - 67 L CA 55.123 - 67 L CB 40.363 - 67 L CG 27.575 - 67 L N 117.466 - 68 S HN 7.425 - 68 S HA 3.909 - 68 S C 173.892 - 68 S CA 58.578 - 68 S CB 60.719 - 68 S N 112.575 - 69 R HN 8.434 - 69 R HA 4.662 - 69 R C 176.476 - 69 R N 120.841 - 70 K HN 8.752 - 70 K HA 4.513 - 70 K C 173.045 - 70 K CA 55.610 - 70 K CB 33.338 - 70 K CG 25.301 - 70 K N 119.233 - 71 H HN 7.192 - 71 H HA 2.968 - 71 H C 174.736 - 71 H CB 31.160 - 71 H N 112.589 - 72 G HN 7.191 - 72 G HA2 3.981 - 72 G HA3 3.833 - 72 G C 171.669 - 72 G CA 43.720 - 72 G N 113.347 - 73 G HN 8.720 - 73 G HA2 3.762 - 73 G HA3 4.375 - 73 G C 172.601 - 73 G CA 43.425 - 73 G N 106.335 - 74 P HA 4.511 - 74 P C 178.742 - 74 P CA 63.460 - 74 P CB 31.955 - 74 P CG 27.345 - 75 K HN 8.648 - 75 K HA 4.374 - 75 K C 176.688 - 75 K CA 54.856 - 75 K CB 31.547 - 75 K CG 28.265 - 75 K N 115.763 - 76 D HN 7.492 - 76 D HA 4.531 - 76 D C 175.714 - 76 D CA 54.104 - 76 D CB 41.692 - 76 D N 121.165 - 77 E HN 8.297 - 77 E HA 3.977 - 77 E C 177.196 - 77 E CA 58.702 - 77 E CB 29.632 - 77 E CG 35.271 - 77 E N 121.210 - 78 E HN 8.107 - 78 E HA 4.154 - 78 E C 171.372 - 78 E CA 55.055 - 78 E CB 27.746 - 78 E CG 35.418 - 78 E N 119.592 - 79 R HN 6.974 - 79 R HA 4.665 - 79 R C 175.142 - 79 R N 119.093 - 80 H HN 8.274 - 80 H HA 4.799 - 80 H C 178.615 - 80 H N 118.409 - 81 V HN 7.820 - 81 V HA 3.557 - 81 V C 176.667 - 81 V CB 30.836 - 81 V N 128.468 - 82 G HN 8.382 - 82 G HA2 4.367 - 82 G HA3 4.104 - 82 G C 173.003 - 82 G CA 45.237 - 82 G N 98.426 - 83 D HN 6.959 - 83 D HA 4.866 - 83 D C 171.881 - 83 D CB 39.552 - 83 D N 123.227 - 84 L HN 7.132 - 84 L HA 4.605 - 84 L C 176.455 - 84 L CA 53.643 - 84 L CB 41.974 - 84 L CG 25.936 - 84 L N 119.795 - 85 G HN 8.409 - 85 G HA2 3.636 - 85 G HA3 4.050 - 85 G C 171.161 - 85 G CA 45.414 - 85 G N 107.315 - 86 N HN 8.272 - 86 N HA 5.831 - 86 N C 176.391 - 86 N CA 52.234 - 86 N CB 44.156 - 86 N N 119.093 - 87 V HN 8.965 - 87 V HA 4.573 - 87 V C 174.549 - 87 V CA 59.003 - 87 V CB 32.219 - 87 V N 113.855 - 88 T HN 8.686 - 88 T HA 4.663 - 88 T C 173.405 - 88 T CA 62.019 - 88 T CB 69.736 - 88 T N 118.486 - 89 A HN 9.391 - 89 A HA 4.674 - 89 A C 177.387 - 89 A CA 49.518 - 89 A N 129.455 - 90 D HN 8.475 - 90 D HA 4.582 - 90 D C 176.963 - 90 D CA 52.367 - 90 D CB 41.312 - 90 D N 125.042 - 91 K HN 8.210 - 91 K HA 3.983 - 91 K C 177.175 - 91 K CA 58.379 - 91 K CB 31.958 - 91 K CG 23.559 - 91 K N 115.552 - 92 D HN 8.129 - 92 D HA 4.785 - 92 D C 176.116 - 92 D CB 41.164 - 92 D N 119.738 - 93 G HN 8.425 - 93 G HA2 3.856 - 93 G HA3 4.137 - 93 G C 172.812 - 93 G CA 46.184 - 93 G N 111.511 - 94 V HN 7.845 - 94 V HA 4.713 - 94 V C 176.539 - 94 V CB 33.008 - 94 V N 119.081 - 95 A HN 9.735 - 95 A HA 5.155 - 95 A C 174.761 - 95 A CA 50.081 - 95 A N 131.942 - 96 D HN 8.552 - 96 D HA 5.008 - 96 D C 175.608 - 96 D CB 40.873 - 96 D N 126.006 - 97 V HN 8.695 - 97 V HA 4.042 - 97 V C 176.518 - 97 V CA 62.352 - 97 V CB 33.391 - 97 V N 126.408 - 98 S HN 8.767 - 98 S HA 5.147 - 98 S C 173.024 - 98 S CA 57.909 - 98 S CB 62.675 - 98 S N 123.711 - 99 I HN 9.406 - 99 I HA 4.778 - 99 I C 174.358 - 99 I CB 44.520 - 99 I N 126.161 - 100 E HN 8.614 - 100 E HA 5.385 - 100 E C 175.269 - 100 E CA 55.271 - 100 E CB 32.626 - 100 E CG 36.549 - 100 E N 124.560 - 101 D HN 9.319 - 101 D HA 5.153 - 101 D C 174.507 - 101 D CA 54.254 - 101 D CB 46.928 - 101 D N 126.614 - 102 S HN 8.995 - 102 S HA 4.827 - 102 S C 172.710 - 102 S CB 64.170 - 102 S N 119.118 - 103 V HN 8.203 - 103 V HA 4.134 - 103 V C 178.530 - 103 V CA 64.765 - 103 V CB 32.587 - 103 V N 123.695 - 104 I HN 8.106 - 104 I HA 4.172 - 104 I C 172.368 - 104 I CA 63.076 - 104 I CB 39.984 - 104 I N 112.163 - 105 S HN 7.035 - 105 S HA 4.502 - 105 S C 172.939 - 105 S CA 55.727 - 105 S CB 65.551 - 105 S N 108.092 - 106 L HN 8.472 - 106 L HA 4.652 - 106 L C 174.867 - 106 L CA 53.726 - 106 L CB 40.451 - 106 L CG 26.810 - 106 L N 121.581 - 107 S HN 8.163 - 107 S HA 4.638 - 107 S C 173.871 - 107 S CA 57.581 - 107 S CB 65.464 - 107 S N 111.156 - 108 G HN 8.734 - 108 G HA2 3.908 - 108 G HA3 4.269 - 108 G C 175.777 - 108 G CA 44.353 - 108 G N 108.356 - 109 D HN 8.766 - 109 D HA 4.409 - 109 D C 178.382 - 109 D CA 56.620 - 109 D CB 39.812 - 109 D N 120.870 - 110 H HN 9.399 - 110 H HA 4.968 - 110 H C 172.939 - 110 H CB 27.599 - 110 H N 117.071 - 111 S HN 7.245 - 111 S HA 4.026 - 111 S C 177.048 - 111 S CA 57.559 - 111 S CB 63.655 - 111 S N 110.847 - 112 I HN 7.829 - 112 I HA 3.766 - 112 I C 174.464 - 112 I CA 60.627 - 112 I CB 36.959 - 112 I N 117.075 - 113 I HN 7.648 - 113 I HA 3.251 - 113 I C 176.709 - 113 I CA 61.286 - 113 I CB 35.271 - 113 I N 121.952 - 114 G HN 9.690 - 114 G HA2 3.434 - 114 G HA3 4.189 - 114 G C 172.685 - 114 G CA 44.298 - 114 G N 113.643 - 115 R HN 7.408 - 115 R HA 4.446 - 115 R C 174.231 - 115 R CA 54.480 - 115 R N 118.801 - 116 T HN 6.970 - 116 T HA 5.070 - 116 T C 173.427 - 116 T CB 70.404 - 116 T N 111.881 - 117 L HN 8.803 - 117 L HA 4.934 - 117 L C 174.739 - 117 L CB 44.159 - 117 L CG 26.194 - 117 L N 129.409 - 118 V HN 9.149 - 118 V HA 4.613 - 118 V C 174.083 - 118 V CA 60.963 - 118 V CB 37.049 - 118 V N 124.324 - 119 V HN 7.953 - 119 V HA 5.596 - 119 V C 173.787 - 119 V CA 58.554 - 119 V CB 35.811 - 119 V N 122.271 - 120 H HN 8.982 - 120 H HA 5.161 - 120 H C 175.354 - 120 H CA 56.401 - 120 H CB 33.107 - 120 H N 126.329 - 121 E HN 9.259 - 121 E HA 4.126 - 121 E C 175.078 - 121 E CA 59.318 - 121 E CB 32.332 - 121 E CG 34.574 - 121 E N 122.711 - 122 K HN 8.468 - 122 K HA 4.762 - 122 K C 174.485 - 122 K CB 35.169 - 122 K CG 23.433 - 122 K N 116.117 - 123 A HN 7.864 - 123 A HA 3.690 - 123 A C 176.772 - 123 A CA 51.733 - 123 A CB 20.282 - 123 A N 121.869 - 124 D HN 10.135 - 124 D HA 4.609 - 124 D C 177.471 - 124 D CB 42.622 - 124 D N 122.530 - 126 L HN 10.482 - 126 L HA 3.456 - 126 L C 177.132 - 126 L CA 54.842 - 126 L CB 38.356 - 126 L N 117.409 - 129 G HN 8.621 - 129 G HA2 4.061 - 129 G HA3 3.756 - 129 G C 175.142 - 129 G CA 44.811 - 129 G N 108.732 - 130 G HN 8.868 - 130 G HA2 3.971 - 130 G HA3 3.751 - 130 G C 173.469 - 130 G CA 45.139 - 130 G N 107.748 - 131 N HN 7.142 - 131 N HA 4.914 - 131 N C 175.481 - 131 N CB 40.221 - 131 N N 112.898 - 132 E HN 8.920 - 132 E HA 4.010 - 132 E C 178.890 - 132 E CA 59.156 - 132 E CB 29.325 - 132 E CG 35.521 - 132 E N 121.257 - 133 E HN 8.514 - 133 E HA 4.039 - 133 E C 179.377 - 133 E CA 58.021 - 133 E CB 28.708 - 133 E N 118.107 - 134 S HN 8.183 - 134 S HA 3.731 - 134 S C 176.010 - 134 S CA 61.939 - 134 S CB 63.480 - 134 S N 116.726 - 135 T HN 7.217 - 135 T HA 4.508 - 135 T C 174.210 - 135 T CA 62.709 - 135 T CB 68.864 - 135 T N 102.257 - 137 T HN 8.550 - 137 T HA 3.775 - 137 T C 176.074 - 137 T CA 60.639 - 137 T CB 71.863 - 137 T N 106.674 - 138 G HN 7.385 - 138 G HA2 4.501 - 138 G HA3 4.227 - 138 G C 173.575 - 138 G CA 44.653 - 138 G N 111.554 - 139 N HN 7.801 - 139 N HA 3.972 - 139 N C 173.787 - 139 N CB 37.035 - 139 N N 110.158 - 140 A HN 8.734 - 140 A HA 4.341 - 140 A C 177.514 - 140 A CA 52.584 - 140 A CB 16.504 - 140 A N 118.154 - 141 G HN 8.245 - 141 G HA2 4.102 - 141 G HA3 3.895 - 141 G C 176.370 - 141 G CA 44.505 - 141 G N 107.356 - 142 S HN 9.369 - 142 S HA 4.393 - 142 S C 176.074 - 142 S CA 59.702 - 142 S CB 63.707 - 142 S N 120.178 - 143 R HN 9.059 - 143 R HA 3.419 - 143 R C 174.599 - 143 R CA 54.850 - 143 R N 122.924 - 144 L HN 8.408 - 144 L HA 4.302 - 144 L C 177.408 - 144 L CA 56.487 - 144 L CB 43.321 - 144 L N 122.636 - 145 A HN 7.278 - 145 A HA 4.227 - 145 A C 174.528 - 145 A CA 51.231 - 145 A CB 20.972 - 145 A N 116.685 - 146 C HN 8.809 - 146 C HA 6.127 - 146 C C 173.215 - 146 C CA 55.190 - 146 C CB 32.598 - 146 C N 114.078 - 147 G HN 8.078 - 147 G HA2 4.503 - 147 G HA3 4.017 - 147 G C 171.118 - 147 G CA 45.414 - 147 G N 107.325 - 148 V HN 8.455 - 148 V HA 4.238 - 148 V C 175.311 - 148 V CA 62.421 - 148 V CB 32.322 - 148 V N 124.751 - 149 I HN 8.611 - 149 I HA 4.048 - 149 I C 174.951 - 149 I CA 62.093 - 149 I CB 37.574 - 149 I N 127.986 - 150 G HN 9.339 - 150 G HA2 4.781 - 150 G HA3 4.773 - 150 G C 173.194 - 150 G N 117.436 - 151 I HN 9.022 - 151 I HA 3.962 - 151 I C 175.142 - 151 I CA 63.447 - 151 I CB 39.746 - 151 I N 120.809 - 152 A HN 8.269 - 152 A HA 4.754 - 152 A C 174.379 - 152 A N 130.250 - -S2 -2 0.880236412225 T -3 0.898252432469 K -4 0.922072742065 A -5 0.927945554971 V -6 0.889583611206 A -7 0.844831878889 V -8 0.81898671387 L -9 0.813508699629 K -10 0.805228995448 G -11 0.737114367851 D -12 0.694924410507 G -13 0.686859595952 P -14 0.745819011577 V -15 0.809568591819 Q -16 0.86086842283 G -17 0.886704887595 I -18 0.904891142235 I -19 0.91023634248 N -20 0.915235364696 F -21 0.90642130236 E -22 0.892759379007 Q -23 0.863767744079 K -24 0.825493696798 E -25 0.763786497039 S -26 0.697800345926 N -27 0.687828534446 G -28 0.728456213455 P -29 0.815917729701 V -30 0.872670859279 K -31 0.891530567318 V -32 0.892768658663 W -33 0.882718543639 G -34 0.889680159042 S -35 0.878149228989 I -36 0.863507610929 K -37 0.804948075868 G -38 0.784969899313 L -39 0.781404889643 T -40 0.814472596535 E -41 0.826811741969 G -42 0.835093268576 L -43 0.853864041382 H -44 0.885410839914 G -45 0.91515602881 F -46 0.926344176124 H -47 0.925099701395 V -48 0.921475215752 H -49 0.923764635746 E -50 0.927391744677 F -51 0.924608619797 G -52 0.910209911713 D -53 0.888966644101 N -54 0.855681675937 T -55 0.813422023292 A -56 0.788956694363 G -57 0.788658712007 C -58 0.821800509639 T -59 0.84340260276 S -60 0.858082764387 A -61 0.839895460862 G -62 0.828743309164 P -63 0.794103634453 H -64 0.723720279545 F -65 0.695175730029 N -66 0.70062474445 P -67 0.755451145465 L -68 0.783674406691 S -69 0.816135478966 R -70 0.853385792699 K -71 0.873480108538 H -72 0.833235437553 G -73 0.772474718859 G -74 0.737347415856 P -75 0.743436283238 K -76 0.783684449144 D -77 0.820035545151 E -78 0.840974179054 E -79 0.837435118711 R -80 0.82823906702 H -81 0.825117998933 V -82 0.836709330732 G -83 0.845645669792 D -84 0.844901798907 L -85 0.846828996547 G -86 0.855026455903 N -87 0.864325375087 V -88 0.846463638709 T -89 0.834480421265 A -90 0.801956284458 D -91 0.774831133269 K -92 0.741940752603 D -93 0.766546678809 G -94 0.812020125892 V -95 0.860319995798 A -96 0.845388052834 D -97 0.836830507264 V -98 0.843010961846 S -99 0.866917144559 I -100 0.870973707409 E -101 0.859177298834 D -102 0.851949069526 S -103 0.85847024584 V -104 0.87468396209 I -105 0.878413418989 S -106 0.856254845161 L -107 0.842132232089 S -108 0.839673249667 G -109 0.863627822984 D -110 0.872240293162 H -111 0.877356483304 S -112 0.863530828125 I -113 0.854433106809 I -114 0.850172639222 G -115 0.861150832643 R -116 0.877905812115 T -117 0.898695000435 L -118 0.909870943246 V -119 0.913470893829 V -120 0.893628413013 H -121 0.877884544209 E -122 0.866062024438 K -123 0.868460983958 A -124 0.877580638656 D -126 0.880211741286 L -129 0.690001702159 G -130 0.702158729324 G -131 0.764759503414 N -132 0.847619406059 E -133 0.874665807988 E -134 0.873161036162 S -135 0.859160219115 T -137 0.842311979034 T -138 0.834310109333 G -139 0.824592362428 N -140 0.791448746076 A -141 0.788690345888 G -142 0.786603656395 S -143 0.818019007269 R -144 0.843263468397 L -145 0.880164580116 A -146 0.890786217655 C -147 0.846174036477 G -148 0.822967407035 V -149 0.803332716633 I -150 0.80952170761 G -151 0.8043481939 I -152 0.800658491189 A - -pH -5.00 diff --git a/train_model/shifts/6824.tab b/train_model/shifts/6824.tab deleted file mode 100644 index 17c8119..0000000 --- a/train_model/shifts/6824.tab +++ /dev/null @@ -1,444 +0,0 @@ - -DATA SEQUENCE GPELYHYQEc VRGTTVLLKE PcPSGTYEGN SPFHPLADNK FALTcTSTHF -DATA SEQUENCE AFAcADGTRH TYQLRARSVS PKLFIRQEEV QQELYSR - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 E HA 4.839 - 3 E HN 8.517 - 3 E C 173.173 - 3 E CA 55.703 - 3 E CB 30.905 - 3 E N 121.475 - 4 L HA 4.543 - 4 L HN 8.443 - 4 L C 173.486 - 4 L CA 54.229 - 4 L CB 42.897 - 4 L N 125.104 - 5 Y HA 5.113 - 5 Y HN 8.148 - 5 Y C 173.886 - 5 Y CA 56.844 - 5 Y CB 40.645 - 5 Y N 122.166 - 6 H C 173.911 - 6 H HN 8.672 - 6 H CA 53.732 - 6 H CB 30.943 - 6 H N 123.912 - 7 Y HA 5.471 - 7 Y HN 8.839 - 7 Y C 176.222 - 7 Y CA 56.912 - 7 Y CB 41.100 - 7 Y N 125.099 - 8 Q HA 4.613 - 8 Q HN 8.354 - 8 Q C 173.748 - 8 Q CA 54.924 - 8 Q CB 32.741 - 8 Q N 125.402 - 9 E HA 5.454 - 9 E HN 8.669 - 9 E C 175.652 - 9 E CA 54.647 - 9 E CB 31.823 - 9 E N 122.770 - 10 c HA 5.100 - 10 c HN 8.896 - 10 c C 172.910 - 10 c CA 53.028 - 10 c CB 44.200 - 10 c N 117.273 - 11 V HA 4.305 - 11 V HN 8.913 - 11 V C 176.686 - 11 V CA 62.695 - 11 V CB 31.866 - 11 V N 121.291 - 12 R HA 3.712 - 12 R HN 9.077 - 12 R C 173.008 - 12 R CA 58.561 - 12 R CB 30.423 - 12 R N 130.878 - 13 G HA2 3.704 - 13 G HN 8.979 - 13 G HA3 4.493 - 13 G C 172.829 - 13 G CA 45.397 - 13 G N 112.532 - 14 T HA 4.731 - 14 T HN 7.947 - 14 T C 174.140 - 14 T CA 61.473 - 14 T CB 71.745 - 14 T N 110.985 - 15 T HA 4.598 - 15 T HN 8.753 - 15 T C 175.288 - 15 T CA 63.466 - 15 T CB 69.614 - 15 T N 117.581 - 16 V HA 4.271 - 16 V HN 9.422 - 16 V C 175.075 - 16 V CA 61.132 - 16 V CB 33.618 - 16 V N 129.031 - 18 L HA 4.557 - 18 L HN 8.649 - 18 L C 172.649 - 18 L CA 53.178 - 18 L CB 45.148 - 18 L N 125.763 - 19 K HA 4.576 - 19 K HN 8.119 - 19 K C 174.070 - 19 K CA 54.996 - 19 K CB 33.584 - 19 K N 119.441 - 20 E HA 3.829 - 20 E HN 8.759 - 20 E C 171.987 - 20 E CA 54.837 - 20 E CB 28.935 - 20 E N 125.028 - 21 P HA 4.257 - 21 P CA 63.681 - 21 P CB 30.588 - 22 c HA 5.087 - 22 c HN 7.006 - 22 c C 173.793 - 22 c CA 52.146 - 22 c CB 45.986 - 22 c N 113.372 - 23 P HA 4.546 - 23 P CA 63.643 - 23 P CB 31.902 - 24 S HA 4.507 - 24 S HN 8.514 - 24 S C 172.059 - 24 S CA 58.227 - 24 S CB 62.962 - 24 S N 113.670 - 25 G HA2 3.909 - 25 G HN 8.412 - 25 G HA3 4.542 - 25 G C 174.288 - 25 G CA 45.879 - 25 G N 109.287 - 26 T HA 4.579 - 26 T HN 8.572 - 26 T C 175.809 - 26 T CA 61.435 - 26 T CB 70.903 - 26 T N 115.657 - 27 Y HA 4.229 - 27 Y HN 8.455 - 27 Y C 175.577 - 27 Y CA 57.732 - 27 Y CB 39.148 - 27 Y N 127.889 - 28 E HA 4.471 - 28 E HN 8.488 - 28 E C 174.176 - 28 E CA 54.736 - 28 E CB 31.705 - 28 E N 127.843 - 29 G HA2 3.978 - 29 G HN 7.850 - 29 G HA3 4.210 - 29 G C 174.009 - 29 G CA 45.335 - 29 G N 111.006 - 30 N HA 4.962 - 30 N HN 8.691 - 30 N CA 53.816 - 30 N CB 39.477 - 30 N N 117.091 - 31 S HA 4.889 - 31 S HN 8.193 - 31 S C 172.952 - 31 S CA 57.000 - 31 S CB 63.414 - 31 S N 116.506 - 32 P HA 4.434 - 32 P CA 63.474 - 32 P CB 32.026 - 33 F HA 4.600 - 33 F HN 8.060 - 33 F CA 56.031 - 33 F CB 41.028 - 33 F N 122.111 - 34 H HA 5.141 - 34 H HN 8.548 - 34 H C 174.516 - 34 H CA 52.013 - 34 H CB 29.770 - 34 H N 122.357 - 35 P HA 4.499 - 35 P CA 63.170 - 35 P CB 32.507 - 36 L HA 4.736 - 36 L HN 8.545 - 36 L C 172.702 - 36 L CA 53.369 - 36 L CB 45.250 - 36 L N 122.829 - 37 A HA 4.357 - 37 A HN 7.953 - 37 A C 172.591 - 37 A CA 52.685 - 37 A CB 19.374 - 37 A N 120.577 - 39 N HA 4.521 - 39 N HN 8.742 - 39 N C 173.312 - 39 N CA 54.762 - 39 N CB 37.462 - 39 N N 111.346 - 40 K HA 5.267 - 40 K HN 7.223 - 40 K C 174.829 - 40 K CA 55.069 - 40 K CB 36.334 - 40 K N 116.464 - 41 F HA 5.040 - 41 F HN 9.106 - 41 F C 173.867 - 41 F CA 56.406 - 41 F CB 41.503 - 41 F N 117.268 - 42 A HA 5.620 - 42 A HN 8.502 - 42 A C 177.241 - 42 A CA 49.885 - 42 A CB 22.940 - 42 A N 121.624 - 43 L HA 4.810 - 43 L HN 8.704 - 43 L C 172.000 - 43 L CA 54.305 - 43 L CB 45.587 - 43 L N 119.665 - 44 T HA 4.403 - 44 T HN 8.640 - 44 T C 172.938 - 44 T CA 63.570 - 44 T CB 69.048 - 44 T N 118.275 - 45 c HA 4.269 - 45 c HN 9.292 - 45 c C 174.434 - 45 c CA 58.558 - 45 c CB 40.507 - 45 c N 123.279 - 46 T HA 4.329 - 46 T HN 7.623 - 46 T C 175.381 - 46 T CA 60.341 - 46 T CB 70.699 - 46 T N 125.169 - 47 S HA 5.229 - 47 S HN 8.435 - 47 S C 177.177 - 47 S CA 58.661 - 47 S CB 62.617 - 47 S N 118.143 - 48 T HA 4.969 - 48 T HN 8.622 - 48 T C 174.743 - 48 T CA 60.736 - 48 T CB 68.647 - 48 T N 121.993 - 49 H HA 5.973 - 49 H HN 8.358 - 49 H C 177.761 - 49 H CA 54.261 - 49 H CB 32.602 - 49 H N 119.418 - 50 F HA 5.112 - 50 F HN 8.861 - 50 F C 175.134 - 50 F CA 56.788 - 50 F CB 40.332 - 50 F N 118.476 - 51 A HA 5.907 - 51 A HN 8.979 - 51 A C 176.753 - 51 A CA 50.831 - 51 A CB 23.462 - 51 A N 121.732 - 52 F HA 5.303 - 52 F HN 9.535 - 52 F C 173.290 - 52 F CA 57.341 - 52 F CB 44.485 - 52 F N 118.712 - 53 A HA 5.069 - 53 A HN 9.007 - 53 A C 174.400 - 53 A CA 51.067 - 53 A CB 19.962 - 53 A N 127.318 - 54 c HA 5.146 - 54 c HN 8.901 - 54 c C 171.432 - 54 c CA 55.069 - 54 c CB 42.870 - 54 c N 121.973 - 55 A HA 4.302 - 55 A HN 8.987 - 55 A C 171.948 - 55 A CA 55.069 - 55 A CB 18.360 - 55 A N 126.200 - 56 D HA 4.606 - 56 D HN 8.026 - 56 D C 171.008 - 56 D CA 53.710 - 56 D CB 40.058 - 56 D N 114.651 - 57 G HA2 3.820 - 57 G HN 8.188 - 57 G HA3 4.528 - 57 G C 171.887 - 57 G CA 45.108 - 57 G N 108.037 - 58 T HA 4.350 - 58 T HN 8.260 - 58 T C 173.766 - 58 T CA 63.598 - 58 T CB 69.859 - 58 T N 116.932 - 59 R HA 5.329 - 59 R HN 8.497 - 59 R C 175.458 - 59 R CA 55.294 - 59 R CB 33.421 - 59 R N 124.848 - 60 H HA 5.336 - 60 H HN 9.326 - 60 H C 174.198 - 60 H CA 55.274 - 60 H CB 35.146 - 60 H N 124.779 - 61 T HA 4.993 - 61 T HN 9.241 - 61 T C 173.697 - 61 T CA 61.987 - 61 T CB 70.387 - 61 T N 119.630 - 62 Y HA 5.119 - 62 Y HN 9.405 - 62 Y C 176.160 - 62 Y CA 56.445 - 62 Y CB 41.309 - 62 Y N 124.516 - 63 Q HA 4.986 - 63 Q HN 8.587 - 63 Q C 173.857 - 63 Q CA 54.785 - 63 Q CB 31.658 - 63 Q N 120.542 - 64 L HA 5.493 - 64 L HN 8.891 - 64 L C 175.003 - 64 L CA 53.136 - 64 L CB 44.439 - 64 L N 126.058 - 65 R HA 4.849 - 65 R HN 8.607 - 65 R C 171.894 - 65 R CA 54.668 - 65 R CB 32.877 - 65 R N 125.258 - 66 A HA 4.913 - 66 A HN 8.366 - 66 A C 174.900 - 66 A CA 51.068 - 66 A CB 20.794 - 66 A N 128.485 - 67 R HA 4.804 - 67 R HN 9.257 - 67 R C 171.242 - 67 R CA 54.449 - 67 R CB 32.810 - 67 R N 122.297 - 68 S HA 4.764 - 68 S HN 8.826 - 68 S CA 58.331 - 68 S CB 64.114 - 68 S N 118.050 - -S2 -3 0.848990173178 E -4 0.852371779807 L -5 0.86010718906 Y -6 0.86392985293 H -7 0.868205813351 Y -8 0.879629150994 Q -9 0.886272369303 E -10 0.895327331971 C -11 0.869263173884 V -12 0.85613456193 R -13 0.80731359932 G -14 0.791359525255 T -15 0.791866592577 T -16 0.835618232635 V -18 0.883306811372 L -19 0.864196994526 K -20 0.867483162414 E -21 0.868331609597 P -22 0.884288347264 C -23 0.822675211868 P -24 0.771228154426 S -25 0.714666810145 G -26 0.729256720472 T -27 0.727635340384 Y -28 0.729686743957 E -29 0.657393136032 G -30 0.625354851337 N -31 0.621698441843 S -32 0.686483797523 P -33 0.752809455342 F -34 0.814267471543 H -35 0.845879966025 P -36 0.868789719903 L -37 0.866473668488 A -39 0.874932937948 N -40 0.894371370383 K -41 0.904816693898 F -42 0.91120303424 A -43 0.895992660755 L -44 0.864152185126 T -45 0.839035920509 C -46 0.830382212068 T -47 0.851967174372 S -48 0.870952979013 T -49 0.895043729567 H -50 0.899180992942 F -51 0.910973072196 A -52 0.913997613306 F -53 0.92152194393 A -54 0.921232321969 C -55 0.905184027717 A -56 0.874876796854 D -57 0.842939168703 G -58 0.829179192077 T -59 0.835016441048 R -60 0.842918806885 H -61 0.853033016204 T -62 0.867989190011 Y -63 0.89178338041 Q -64 0.909463025248 L -65 0.913090041906 R -66 0.907757777743 A -67 0.903830712692 R -68 0.900638656384 S - -pH -5.00 diff --git a/train_model/shifts/6828.tab b/train_model/shifts/6828.tab deleted file mode 100644 index e9cb209..0000000 --- a/train_model/shifts/6828.tab +++ /dev/null @@ -1,537 +0,0 @@ -REMARK 19 D HN 8.364 39.520 22.837 -REMARK 19 D CA 54.835 39.520 22.837 -REMARK 19 D CB 40.106 39.520 22.837 -REMARK 19 D N 121.804 39.520 22.837 -REMARK 20 F HN 8.030 49.010 22.837 -REMARK 20 F CA 57.724 49.010 22.837 -REMARK 20 F CB 40.642 49.010 22.837 -REMARK 20 F N 121.135 49.010 22.837 -REMARK 21 D HN 8.332 55.483 22.837 -REMARK 21 D CA 50.730 55.483 22.837 -REMARK 21 D CB 41.503 55.483 22.837 -REMARK 21 D N 123.345 55.483 22.837 -REMARK 22 P CA 63.748 59.027 22.837 -REMARK 22 P CB 32.086 59.027 22.837 -REMARK 30 G HN 8.290 44.567 22.837 -REMARK 30 G CA 45.190 44.567 22.837 -REMARK 30 G N 107.870 44.567 22.837 -REMARK 31 H HN 7.914 43.423 22.837 -REMARK 31 H CA 56.105 43.423 22.837 -REMARK 31 H CB 31.019 43.423 22.837 -REMARK 31 H N 118.635 43.423 22.837 -REMARK 69 G HN 8.943 41.513 22.837 -REMARK 69 G CA 45.800 41.513 22.837 -REMARK 69 G N 110.709 41.513 22.837 -REMARK 70 Q HN 7.789 47.717 22.837 -REMARK 70 Q CA 53.578 47.717 22.837 -REMARK 70 Q CB 28.577 47.717 22.837 -REMARK 70 Q N 117.572 47.717 22.837 -REMARK 71 E HN 8.756 53.020 22.837 -REMARK 71 E CA 58.160 53.020 22.837 -REMARK 71 E CB 29.956 53.020 22.837 -REMARK 71 E N 122.982 53.020 22.837 -REMARK 72 R HN 8.034 51.547 22.837 -REMARK 72 R CA 55.299 51.547 22.837 -REMARK 72 R CB 32.085 51.547 22.837 -REMARK 72 R N 116.498 51.547 22.837 -REMARK 73 D HN 8.391 44.710 22.837 -REMARK 73 D CA 54.770 44.710 22.837 -REMARK 73 D CB 40.725 44.710 22.837 -REMARK 73 D N 119.168 44.710 22.837 - -DATA SEQUENCE GSHMVSRYVP DMGDLIWVDF DPTKGSAQAG HRPAVVLSPF MYNNKTGMCL -DATA SEQUENCE CVPCTTQSKG YPFEVVLSGQ ERDGVALADQ VKSIAWRARG ATKKGTVAPE -DATA SEQUENCE ELQLIKAKIN VLIG -DATA SEQUENCE ELQLIKAKIN VLIG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 H CA 56.368 - 3 H CB 30.648 - 4 M HN 8.334 - 4 M CA 55.428 - 4 M CB 32.886 - 4 M N 122.132 - 5 V HN 8.222 - 5 V CA 62.335 - 5 V CB 32.868 - 5 V N 122.057 - 6 S HN 8.489 - 6 S CA 58.159 - 6 S CB 63.850 - 6 S N 119.589 - 7 R HN 8.519 - 7 R CA 55.826 - 7 R CB 30.804 - 7 R N 123.845 - 8 Y HN 8.273 - 8 Y CA 58.199 - 8 Y CB 38.731 - 8 Y N 122.682 - 9 V HN 7.279 - 9 V CA 57.531 - 9 V CB 34.913 - 9 V N 130.628 - 10 P CA 62.139 - 10 P CB 32.863 - 11 D HN 8.082 - 11 D CA 50.286 - 11 D CB 44.713 - 11 D N 121.105 - 12 M HN 8.580 - 12 M CA 56.938 - 12 M CB 33.358 - 12 M N 121.865 - 13 G HN 9.477 - 13 G CA 45.178 - 13 G N 115.211 - 14 D HN 8.156 - 14 D CA 55.376 - 14 D CB 40.550 - 14 D N 120.197 - 15 L HN 8.505 - 15 L CA 53.386 - 15 L CB 44.457 - 15 L N 123.610 - 16 I HN 9.403 - 16 I CA 58.749 - 16 I CB 42.102 - 16 I N 117.997 - 17 W HN 8.921 - 17 W CA 55.395 - 17 W CB 31.386 - 17 W N 120.252 - 18 V HN 8.685 - 18 V CA 60.368 - 18 V CB 34.801 - 18 V N 119.915 - 23 T HN 8.253 - 23 T CA 63.006 - 23 T CB 69.478 - 23 T N 112.124 - 24 K HN 7.755 - 24 K CA 56.224 - 24 K CB 32.818 - 24 K N 121.566 - 25 G HN 8.125 - 25 G CA 45.534 - 25 G N 108.951 - 26 S HN 8.194 - 26 S CA 58.349 - 26 S CB 63.891 - 26 S N 115.433 - 27 A HN 8.416 - 27 A CA 52.740 - 27 A CB 18.809 - 27 A N 125.641 - 28 Q HN 8.138 - 28 Q CA 55.862 - 28 Q CB 29.222 - 28 Q N 118.089 - 29 A HN 8.142 - 29 A CA 52.740 - 29 A CB 19.426 - 29 A N 123.799 - 32 R HN 8.661 - 32 R CA 53.248 - 32 R CB 31.150 - 32 R N 121.713 - 33 P CA 61.518 - 33 P CB 32.301 - 34 A HN 9.119 - 34 A CA 50.996 - 34 A CB 22.973 - 34 A N 122.276 - 35 V HN 9.138 - 35 V CA 61.091 - 35 V CB 33.419 - 35 V N 119.886 - 36 V HN 9.181 - 36 V CA 63.779 - 36 V CB 31.955 - 36 V N 128.015 - 37 L HN 9.421 - 37 L CA 54.847 - 37 L CB 45.551 - 37 L N 125.333 - 38 S HN 7.432 - 38 S CA 55.150 - 38 S CB 62.969 - 38 S N 109.205 - 39 P CA 62.688 - 39 P CB 33.200 - 40 F HN 8.649 - 40 F CA 62.154 - 40 F CB 40.162 - 40 F N 121.182 - 41 M HN 9.195 - 41 M CA 59.383 - 41 M CB 31.882 - 41 M N 116.680 - 42 Y HN 7.072 - 42 Y CA 61.545 - 42 Y CB 38.870 - 42 Y N 119.982 - 43 N HN 8.447 - 43 N CA 54.427 - 43 N CB 36.717 - 43 N N 123.146 - 44 N HN 9.159 - 44 N CA 55.338 - 44 N CB 39.657 - 44 N N 116.532 - 45 K HN 7.648 - 45 K CA 58.922 - 45 K CB 33.020 - 45 K N 118.027 - 46 T HN 7.859 - 46 T CA 62.750 - 46 T CB 71.404 - 46 T N 104.124 - 47 G HN 7.670 - 47 G CA 45.922 - 47 G N 109.868 - 48 M HN 8.546 - 48 M CA 52.975 - 48 M CB 34.515 - 48 M N 119.599 - 49 C HN 8.853 - 49 C CA 55.946 - 49 C CB 30.356 - 49 C N 108.101 - 50 L HN 8.576 - 50 L CA 53.735 - 50 L CB 44.524 - 50 L N 122.149 - 51 C HN 9.290 - 51 C CA 56.043 - 51 C CB 33.619 - 51 C N 118.907 - 52 V HN 8.402 - 52 V CA 56.861 - 52 V CB 31.733 - 52 V N 110.761 - 53 P CA 62.309 - 53 P CB 32.856 - 54 C HN 7.512 - 54 C CA 56.672 - 54 C CB 30.828 - 54 C N 113.703 - 55 T HN 9.316 - 55 T CA 59.333 - 55 T CB 70.516 - 55 T N 116.520 - 56 T HN 7.961 - 56 T CA 63.813 - 56 T CB 69.925 - 56 T N 114.066 - 57 Q HN 7.948 - 57 Q CA 54.980 - 57 Q CB 30.774 - 57 Q N 119.810 - 58 S HN 8.618 - 58 S CA 57.271 - 58 S CB 63.623 - 58 S N 118.264 - 59 K HN 10.355 - 59 K CA 55.187 - 59 K CB 33.868 - 59 K N 127.581 - 60 G HN 8.961 - 60 G CA 45.732 - 60 G N 111.415 - 61 Y HN 7.271 - 61 Y CA 54.993 - 61 Y CB 38.460 - 61 Y N 122.386 - 62 P CA 65.032 - 62 P CB 31.844 - 63 F HN 6.409 - 63 F CA 58.172 - 63 F CB 38.731 - 63 F N 112.078 - 64 E HN 7.377 - 64 E CA 55.991 - 64 E CB 30.924 - 64 E N 118.520 - 65 V HN 9.137 - 65 V CA 62.246 - 65 V CB 35.287 - 65 V N 123.090 - 66 V HN 8.665 - 66 V CA 64.176 - 66 V CB 32.024 - 66 V N 128.888 - 67 L HN 8.725 - 67 L CA 52.655 - 67 L CB 41.524 - 67 L N 127.519 - 68 S HN 9.413 - 68 S CA 59.155 - 68 S CB 64.133 - 68 S N 120.756 - 74 G HN 8.081 - 74 G CA 46.060 - 74 G N 104.392 - 75 V HN 8.152 - 75 V CA 60.836 - 75 V CB 33.745 - 75 V N 119.408 - 76 A HN 9.361 - 76 A CA 50.538 - 76 A CB 20.337 - 76 A N 128.042 - 77 L HN 8.305 - 77 L CA 52.577 - 77 L CB 39.699 - 77 L N 122.148 - 78 A HN 8.190 - 78 A CA 55.397 - 78 A CB 20.890 - 78 A N 123.575 - 79 D HN 8.800 - 79 D CA 53.416 - 79 D CB 38.151 - 79 D N 104.448 - 80 Q HN 7.429 - 80 Q CA 54.937 - 80 Q CB 27.569 - 80 Q N 121.632 - 81 V HN 6.383 - 81 V CA 61.644 - 81 V CB 31.748 - 81 V N 117.863 - 82 K HN 8.797 - 82 K CA 54.868 - 82 K CB 35.923 - 82 K N 120.504 - 83 S HN 8.058 - 83 S CA 56.804 - 83 S CB 63.033 - 83 S N 115.833 - 84 I HN 9.221 - 84 I CA 58.688 - 84 I CB 41.755 - 84 I N 125.074 - 85 A HN 8.692 - 85 A CA 50.555 - 85 A CB 16.536 - 85 A N 130.611 - 86 W HN 7.409 - 86 W CA 59.279 - 86 W CB 27.750 - 86 W N 122.838 - 87 R HN 6.050 - 87 R CA 59.820 - 87 R CB 28.929 - 87 R N 124.273 - 88 A HN 8.130 - 88 A CA 54.306 - 88 A CB 18.543 - 88 A N 122.682 - 89 R HN 7.671 - 89 R CA 56.331 - 89 R CB 31.148 - 89 R N 112.781 - 90 G HN 7.764 - 90 G CA 46.130 - 90 G N 109.205 - 91 A HN 8.404 - 91 A CA 52.379 - 91 A CB 22.177 - 91 A N 121.120 - 92 T HN 8.440 - 92 T CA 60.385 - 92 T CB 71.851 - 92 T N 114.067 - 93 K HN 8.249 - 93 K CA 57.612 - 93 K CB 32.563 - 93 K N 125.995 - 94 K HN 9.327 - 94 K CA 54.967 - 94 K CB 33.110 - 94 K N 127.913 - 95 G HN 7.728 - 95 G CA 45.414 - 95 G N 107.243 - 96 T HN 8.517 - 96 T CA 60.872 - 96 T CB 72.415 - 96 T N 114.569 - 97 V HN 8.664 - 97 V CA 59.820 - 97 V CB 31.919 - 97 V N 117.159 - 98 A HN 8.549 - 98 A CA 50.613 - 98 A CB 17.546 - 98 A N 125.803 - 99 P CA 65.904 - 99 P CB 31.610 - 100 E HN 9.650 - 100 E CA 59.793 - 100 E CB 28.564 - 100 E N 116.055 - 101 E HN 7.278 - 101 E CA 58.663 - 101 E CB 28.706 - 101 E N 120.210 - 102 L HN 7.833 - 102 L CA 57.815 - 102 L CB 41.593 - 102 L N 120.031 - 103 Q HN 8.191 - 103 Q CA 58.543 - 103 Q CB 28.207 - 103 Q N 115.879 - 104 L HN 7.604 - 104 L CA 57.793 - 104 L CB 42.050 - 104 L N 121.577 - 105 I HN 8.120 - 105 I CA 66.175 - 105 I CB 38.369 - 105 I N 118.971 - 106 K HN 8.126 - 106 K CA 60.952 - 106 K CB 32.979 - 106 K N 116.733 - 107 A HN 8.469 - 107 A CA 55.124 - 107 A CB 18.058 - 107 A N 122.221 - 108 K HN 8.029 - 108 K CA 59.359 - 108 K CB 33.011 - 108 K N 118.020 - 109 I HN 7.880 - 109 I CA 65.861 - 109 I CB 38.040 - 109 I N 119.114 - 110 N HN 8.263 - 110 N CA 56.518 - 110 N CB 39.257 - 110 N N 118.081 - 111 V HN 7.555 - 111 V CA 65.587 - 111 V CB 31.735 - 111 V N 118.323 - 112 L HN 7.300 - 112 L CA 56.803 - 112 L CB 43.701 - 112 L N 119.368 - 113 I HN 7.815 - 113 I CA 60.883 - 113 I CB 39.399 - 113 I N 108.101 - 114 G HN 7.813 - 114 G CA 46.640 - 114 G N 116.054 - -S2 -3 0.0831641983399 H -4 0.129457589536 M -5 0.211832350481 V -6 0.29087818757 S -7 0.42485298388 R -8 0.564222467578 Y -9 0.859601857075 V -10 0.884793594693 P -11 0.888229064133 D -12 0.852089083174 M -13 0.849711709682 G -14 0.862413331185 D -15 0.894397760352 L -16 0.909980072218 I -17 0.908055891346 W -18 0.907686265737 V -23 0.638810785493 T -24 0.570332492919 K -25 0.417190797407 G -26 0.320162343176 S -27 0.286665129826 A -28 0.337444214023 Q -29 0.414176199096 A -32 0.721339219129 R -33 0.809372329064 P -34 0.859777557635 A -35 0.861040246701 V -36 0.853853645996 V -37 0.843397637328 L -38 0.853055374284 S -39 0.869993697573 P -40 0.897419409816 F -41 0.906768968267 M -42 0.896021991112 Y -43 0.871788422253 N -44 0.856918444944 N -45 0.838489018763 K -46 0.832229588842 T -47 0.83792231379 G -48 0.863283939481 M -49 0.890817278743 C -50 0.90452724236 L -51 0.911357934273 C -52 0.909447232158 V -53 0.901702189275 P -54 0.890741018067 C -55 0.871390690425 T -56 0.834109281314 T -57 0.820886756116 Q -58 0.811733558027 S -59 0.828052581936 K -60 0.819071593514 G -61 0.824891459488 Y -62 0.822199100943 P -63 0.826893259924 F -64 0.820355828156 E -65 0.832388442924 V -66 0.834067370748 V -67 0.827641559112 L -68 0.779921007697 S -74 0.800474268094 G -75 0.83297644918 V -76 0.864986992715 A -77 0.87716262001 L -78 0.86768219745 A -79 0.846379350903 D -80 0.843932899767 Q -81 0.847541688338 V -82 0.871393914854 K -83 0.883478241138 S -84 0.898583678605 I -85 0.903683091346 A -86 0.904787639367 W -87 0.896795387942 R -88 0.849159534885 A -89 0.802947497009 R -90 0.780299392896 G -91 0.778681523334 A -92 0.793880022104 T -93 0.77815246376 K -94 0.78664478416 K -95 0.788802713603 G -96 0.808411276607 T -97 0.820896366044 V -98 0.843641048826 A -99 0.877251141021 P -100 0.903444989138 E -101 0.906197948138 E -102 0.89340968251 L -103 0.888420849672 Q -104 0.896269685643 L -105 0.911108817372 I -106 0.911773694325 K -107 0.904732748776 A -108 0.899460097559 K -109 0.902572544078 I -110 0.899838291321 N -111 0.884876989564 V -112 0.860336676833 L -113 0.837623225594 I -114 0.826967429427 G - -pH -7.00 diff --git a/train_model/shifts/6829.tab b/train_model/shifts/6829.tab deleted file mode 100644 index 4c9e974..0000000 --- a/train_model/shifts/6829.tab +++ /dev/null @@ -1,742 +0,0 @@ -REMARK 7 P HA 4.597 46.403 17.177 -REMARK 7 P C 176.635 46.403 17.177 -REMARK 7 P CA 63.172 46.403 17.177 -REMARK 7 P CB 32.037 46.403 17.177 -REMARK 7 P CG 27.426 46.403 17.177 -REMARK 8 V HN 8.161 32.433 17.177 -REMARK 8 V HA 4.332 32.433 17.177 -REMARK 8 V C 175.999 32.433 17.177 -REMARK 8 V CA 62.141 32.433 17.177 -REMARK 8 V CB 33.236 32.433 17.177 -REMARK 8 V N 120.982 32.433 17.177 -REMARK 19 W HN 8.194 29.663 17.177 -REMARK 19 W HA 5.290 29.663 17.177 -REMARK 19 W C 176.203 29.663 17.177 -REMARK 19 W CA 56.423 29.663 17.177 -REMARK 19 W CB 27.406 29.663 17.177 -REMARK 19 W N 125.607 29.663 17.177 -REMARK 60 G HN 8.080 37.933 17.177 -REMARK 60 G HA2 3.465 37.933 17.177 -REMARK 60 G HA3 4.117 37.933 17.177 -REMARK 60 G C 173.282 37.933 17.177 -REMARK 60 G CA 45.181 37.933 17.177 -REMARK 60 G N 111.768 37.933 17.177 -REMARK 61 N HN 8.733 45.130 17.177 -REMARK 61 N HA 4.658 45.130 17.177 -REMARK 61 N C 174.432 45.130 17.177 -REMARK 61 N CA 53.592 45.130 17.177 -REMARK 61 N CB 37.518 45.130 17.177 -REMARK 61 N CG 177.840 45.130 17.177 -REMARK 61 N N 120.509 45.130 17.177 -REMARK 62 G HN 8.594 34.467 17.177 -REMARK 62 G HA2 3.588 34.467 17.177 -REMARK 62 G HA3 4.086 34.467 17.177 -REMARK 62 G C 173.782 34.467 17.177 -REMARK 62 G CA 45.162 34.467 17.177 -REMARK 62 G N 108.624 34.467 17.177 -REMARK 99 N HN 9.068 36.367 17.177 -REMARK 99 N HA 4.656 36.367 17.177 -REMARK 99 N C 175.394 36.367 17.177 -REMARK 99 N CA 53.797 36.367 17.177 -REMARK 99 N CB 37.747 36.367 17.177 -REMARK 99 N CG 177.486 36.367 17.177 -REMARK 99 N N 126.148 36.367 17.177 -REMARK 100 G HN 8.565 35.213 17.177 -REMARK 100 G HA2 3.720 35.213 17.177 -REMARK 100 G HA3 3.994 35.213 17.177 -REMARK 100 G C 173.382 35.213 17.177 -REMARK 100 G CA 45.284 35.213 17.177 -REMARK 100 G N 106.057 35.213 17.177 -REMARK 101 Q HN 7.906 28.763 17.177 -REMARK 101 Q HA 4.612 28.763 17.177 -REMARK 101 Q C 174.827 28.763 17.177 -REMARK 101 Q CA 54.450 28.763 17.177 -REMARK 101 Q CB 30.560 28.763 17.177 -REMARK 101 Q CG 33.551 28.763 17.177 -REMARK 101 Q N 120.827 28.763 17.177 - -DATA SEQUENCE GPTTPVPVSG SLEVKVNDWG SGAEYDVTLN LDGQYDWTVK VKLAPGATVG -DATA SEQUENCE SFWSANKQEG NGYVIFTPVS WNKGPTATFG FIVNGPQGDK VEEITLEING -DATA SEQUENCE QVI - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 G HA2 3.586 - 1 G HA3 3.963 - 1 G CA 43.028 - 2 P HA 4.685 - 2 P C 177.055 - 2 P CA 63.093 - 2 P CB 32.308 - 2 P CG 27.088 - 3 T HN 8.341 - 3 T HA 4.522 - 3 T C 174.463 - 3 T CA 61.944 - 3 T CB 69.778 - 3 T N 115.351 - 4 T HN 8.179 - 4 T HA 4.815 - 4 T C 172.679 - 4 T CA 59.366 - 4 T CB 69.793 - 4 T N 119.605 - 5 P HA 4.581 - 5 P C 176.469 - 5 P CA 63.091 - 5 P CB 32.086 - 5 P CG 27.397 - 6 V HN 8.107 - 6 V HA 4.524 - 6 V C 174.461 - 6 V CA 59.787 - 6 V CB 32.728 - 6 V N 122.350 - 9 S HN 8.118 - 9 S HA 4.691 - 9 S C 173.718 - 9 S CA 57.885 - 9 S CB 64.213 - 9 S N 119.198 - 10 G HN 8.151 - 10 G HA2 3.923 - 10 G HA3 4.231 - 10 G C 172.631 - 10 G CA 45.177 - 10 G N 110.731 - 11 S HN 8.214 - 11 S HA 4.707 - 11 S C 171.802 - 11 S CA 58.340 - 11 S CB 64.779 - 11 S N 114.499 - 12 L HN 8.062 - 12 L HA 5.073 - 12 L C 175.057 - 12 L CA 53.944 - 12 L CB 45.287 - 12 L CG 26.969 - 12 L N 122.656 - 13 E HN 8.991 - 13 E HA 4.784 - 13 E C 174.337 - 13 E CA 54.849 - 13 E CB 32.743 - 13 E CG 36.035 - 13 E N 126.625 - 14 V HN 8.661 - 14 V HA 4.913 - 14 V C 174.390 - 14 V CA 60.614 - 14 V CB 34.847 - 14 V N 124.175 - 15 K HN 8.657 - 15 K HA 4.767 - 15 K C 174.530 - 15 K CA 54.760 - 15 K CB 34.884 - 15 K CG 24.783 - 15 K N 129.901 - 16 V HN 8.401 - 16 V HA 4.619 - 16 V C 175.085 - 16 V CA 60.313 - 16 V CB 34.495 - 16 V N 124.566 - 17 N HN 8.232 - 17 N HA 5.026 - 17 N C 172.241 - 17 N CA 52.065 - 17 N CB 40.597 - 17 N CG 176.897 - 17 N N 126.610 - 18 D HN 8.729 - 18 D HA 4.767 - 18 D C 175.420 - 18 D CA 52.977 - 18 D CB 44.276 - 18 D N 126.143 - 20 G HN 9.133 - 20 G HA2 3.457 - 20 G HA3 4.760 - 20 G C 174.934 - 20 G CA 46.820 - 20 G N 116.798 - 21 S HN 8.006 - 21 S HA 4.811 - 21 S C 173.883 - 21 S CA 58.236 - 21 S CB 63.505 - 21 S N 116.282 - 22 G HN 6.480 - 22 G HA2 3.383 - 22 G HA3 4.506 - 22 G C 168.083 - 22 G CA 44.565 - 22 G N 110.240 - 23 A HN 8.020 - 23 A HA 4.028 - 23 A C 174.089 - 23 A CA 50.592 - 23 A CB 23.723 - 23 A N 118.839 - 24 E HN 8.383 - 24 E HA 5.049 - 24 E C 173.745 - 24 E CA 54.223 - 24 E CB 31.124 - 24 E CG 34.454 - 24 E N 122.045 - 25 Y HN 8.781 - 25 Y HA 4.485 - 25 Y C 173.042 - 25 Y CA 56.564 - 25 Y CB 39.769 - 25 Y N 127.914 - 26 D HN 8.649 - 26 D HA 5.218 - 26 D C 174.834 - 26 D CA 52.835 - 26 D CB 41.529 - 26 D N 121.380 - 27 V HN 8.893 - 27 V HA 4.556 - 27 V C 174.666 - 27 V CA 61.557 - 27 V CB 32.567 - 27 V N 128.723 - 28 T HN 9.039 - 28 T HA 5.034 - 28 T C 172.356 - 28 T CA 62.115 - 28 T CB 71.190 - 28 T N 124.929 - 29 L HN 9.449 - 29 L HA 5.082 - 29 L C 174.884 - 29 L CA 52.864 - 29 L CB 42.448 - 29 L CG 26.745 - 29 L N 127.087 - 30 N HN 8.545 - 30 N HA 5.356 - 30 N C 173.899 - 30 N CA 52.643 - 30 N CB 39.521 - 30 N CG 177.111 - 30 N N 123.102 - 31 L HN 8.894 - 31 L HA 5.045 - 31 L C 176.931 - 31 L CA 53.374 - 31 L CB 44.588 - 31 L CG 27.255 - 31 L N 123.272 - 32 D HN 8.405 - 32 D HA 4.871 - 32 D C 176.017 - 32 D CA 53.612 - 32 D CB 40.133 - 32 D N 118.823 - 33 G HN 7.418 - 33 G HA2 3.712 - 33 G HA3 3.930 - 33 G C 170.607 - 33 G CA 44.653 - 33 G N 106.554 - 34 Q HN 7.755 - 34 Q HA 4.768 - 34 Q C 175.617 - 34 Q CA 54.766 - 34 Q CB 29.690 - 34 Q CG 34.308 - 34 Q N 117.561 - 35 Y HN 8.996 - 35 Y HA 4.924 - 35 Y C 174.396 - 35 Y CA 56.864 - 35 Y CB 44.137 - 35 Y N 121.400 - 36 D HN 8.571 - 36 D HA 4.719 - 36 D C 175.117 - 36 D CA 53.575 - 36 D CB 39.282 - 36 D N 121.556 - 37 W HN 6.835 - 37 W HA 4.782 - 37 W C 174.411 - 37 W CA 54.675 - 37 W CB 32.054 - 37 W N 121.318 - 38 T HN 8.367 - 38 T HA 5.186 - 38 T C 173.662 - 38 T CA 62.323 - 38 T CB 72.184 - 38 T N 114.025 - 39 V HN 9.540 - 39 V HA 5.403 - 39 V C 174.317 - 39 V CA 60.874 - 39 V CB 34.633 - 39 V N 127.890 - 40 K HN 8.981 - 40 K HA 5.091 - 40 K C 175.294 - 40 K CA 55.156 - 40 K CB 34.289 - 40 K CG 25.680 - 40 K N 129.184 - 41 V HN 9.368 - 41 V HA 4.912 - 41 V C 174.297 - 41 V CA 60.793 - 41 V CB 34.612 - 41 V N 126.097 - 42 K HN 8.851 - 42 K HA 4.663 - 42 K C 175.729 - 42 K CA 54.922 - 42 K CB 34.842 - 42 K CG 25.128 - 42 K N 129.222 - 43 L HN 8.554 - 43 L HA 4.507 - 43 L C 176.066 - 43 L CA 54.611 - 43 L CB 42.735 - 43 L CG 27.150 - 43 L N 129.819 - 44 A HN 7.698 - 44 A HA 4.572 - 44 A C 174.808 - 44 A CA 50.724 - 44 A CB 17.404 - 44 A N 124.255 - 45 P HA 4.382 - 45 P C 177.834 - 45 P CA 64.144 - 45 P CB 31.380 - 45 P CG 28.117 - 46 G HN 8.529 - 46 G HA2 3.618 - 46 G HA3 4.053 - 46 G C 173.665 - 46 G CA 45.195 - 46 G N 111.893 - 47 A HN 7.913 - 47 A HA 5.609 - 47 A C 176.959 - 47 A CA 50.839 - 47 A CB 21.415 - 47 A N 125.024 - 48 T HN 8.932 - 48 T HA 4.738 - 48 T C 173.422 - 48 T CA 59.858 - 48 T CB 72.564 - 48 T N 111.565 - 49 V HN 9.035 - 49 V HA 4.634 - 49 V C 176.491 - 49 V CA 63.313 - 49 V CB 32.070 - 49 V N 124.138 - 50 G HN 9.512 - 50 G HA2 3.727 - 50 G HA3 4.493 - 50 G C 173.695 - 50 G CA 45.330 - 50 G N 119.441 - 51 S HN 8.299 - 51 S HA 4.906 - 51 S C 171.880 - 51 S CA 58.539 - 51 S CB 64.567 - 51 S N 118.649 - 52 F HN 7.949 - 52 F HA 5.162 - 52 F C 173.367 - 52 F CA 57.201 - 52 F CB 41.737 - 52 F N 116.578 - 53 W HN 8.217 - 53 W HA 5.239 - 53 W C 173.907 - 53 W CA 56.153 - 53 W CB 30.052 - 53 W N 118.379 - 54 S HN 8.905 - 54 S HA 4.178 - 54 S C 171.308 - 54 S CA 59.120 - 54 S CB 61.172 - 54 S N 108.011 - 55 A HN 7.720 - 55 A HA 4.732 - 55 A C 175.408 - 55 A CA 50.925 - 55 A CB 22.846 - 55 A N 117.926 - 56 N HN 9.131 - 56 N HA 5.179 - 56 N C 173.383 - 56 N CA 52.325 - 56 N CB 40.332 - 56 N CG 176.253 - 56 N N 118.702 - 57 K HN 8.287 - 57 K HA 4.622 - 57 K C 174.960 - 57 K CA 54.875 - 57 K CB 34.605 - 57 K CG 24.073 - 57 K N 122.007 - 58 Q HN 8.579 - 58 Q HA 4.593 - 58 Q C 173.921 - 58 Q CA 54.323 - 58 Q CB 32.390 - 58 Q CG 33.736 - 58 Q N 126.843 - 59 E HN 8.617 - 59 E HA 4.820 - 59 E C 175.694 - 59 E CA 55.803 - 59 E CB 32.196 - 59 E CG 36.539 - 59 E N 123.433 - 63 Y HN 7.496 - 63 Y HA 5.281 - 63 Y C 174.591 - 63 Y CA 56.536 - 63 Y CB 41.739 - 63 Y N 117.551 - 64 V HN 9.056 - 64 V HA 4.352 - 64 V C 173.325 - 64 V CA 61.382 - 64 V CB 33.564 - 64 V N 120.473 - 65 I HN 8.581 - 65 I HA 4.784 - 65 I C 175.076 - 65 I CA 59.929 - 65 I CB 40.224 - 65 I N 126.483 - 66 F HN 9.515 - 66 F HA 5.828 - 66 F C 174.715 - 66 F CA 56.277 - 66 F CB 42.133 - 66 F N 127.915 - 67 T HN 8.169 - 67 T HA 4.473 - 67 T C 171.474 - 67 T CA 57.916 - 67 T CB 69.871 - 67 T N 112.168 - 68 P HA 3.846 - 68 P C 179.731 - 68 P CA 63.934 - 68 P CB 30.899 - 68 P CG 26.184 - 69 V HN 5.592 - 69 V HA 4.360 - 69 V C 178.772 - 69 V CA 60.735 - 69 V CB 31.459 - 69 V N 110.377 - 70 S HN 8.371 - 70 S HA 4.029 - 70 S C 176.629 - 70 S CA 62.574 - 70 S CB 62.730 - 70 S N 115.706 - 71 W HN 6.493 - 71 W HA 4.966 - 71 W C 176.433 - 71 W CA 54.695 - 71 W CB 29.136 - 71 W N 114.977 - 72 N HN 7.664 - 72 N HA 5.871 - 72 N C 175.060 - 72 N CA 50.775 - 72 N CB 40.130 - 72 N N 123.514 - 73 K HN 8.043 - 73 K HA 4.568 - 73 K C 174.923 - 73 K CA 58.141 - 73 K CB 32.954 - 73 K CG 26.457 - 73 K N 116.634 - 74 G HN 8.455 - 74 G HA2 3.243 - 74 G HA3 5.222 - 74 G C 172.760 - 74 G CA 43.067 - 74 G N 105.827 - 75 P HA 4.808 - 75 P C 175.719 - 75 P CA 64.277 - 75 P CB 34.894 - 75 P CG 25.457 - 76 T HN 8.154 - 76 T HA 5.550 - 76 T C 174.262 - 76 T CA 61.244 - 76 T CB 69.284 - 76 T N 116.537 - 77 A HN 8.844 - 77 A HA 5.194 - 77 A C 175.719 - 77 A CA 50.956 - 77 A CB 22.271 - 77 A N 132.053 - 78 T HN 8.324 - 78 T HA 5.846 - 78 T C 174.298 - 78 T CA 59.085 - 78 T CB 71.797 - 78 T N 113.864 - 79 F HN 9.105 - 79 F HA 5.017 - 79 F C 170.844 - 79 F CA 56.594 - 79 F CB 39.890 - 79 F N 123.792 - 80 G HN 6.775 - 80 G HA2 3.501 - 80 G HA3 4.356 - 80 G C 169.408 - 80 G CA 45.638 - 80 G N 108.840 - 81 F HN 7.721 - 81 F HA 4.722 - 81 F C 172.222 - 81 F CA 55.847 - 81 F CB 40.830 - 81 F N 110.997 - 82 I HN 8.939 - 82 I HA 5.441 - 82 I C 176.201 - 82 I CA 58.889 - 82 I CB 40.763 - 82 I N 121.554 - 83 V HN 9.264 - 83 V HA 5.132 - 83 V C 174.510 - 83 V CA 59.648 - 83 V CB 35.052 - 83 V N 126.304 - 84 N HN 9.073 - 84 N HA 5.630 - 84 N C 174.715 - 84 N CA 52.177 - 84 N CB 41.634 - 84 N CG 176.409 - 84 N N 124.698 - 85 G HN 8.046 - 85 G HA2 3.844 - 85 G HA3 4.084 - 85 G C 168.646 - 85 G CA 46.426 - 85 G N 108.462 - 86 P HA 4.534 - 86 P C 175.421 - 86 P CA 61.958 - 86 P CB 32.488 - 86 P CG 27.189 - 87 Q HN 8.051 - 87 Q HA 4.145 - 87 Q C 176.114 - 87 Q CA 57.490 - 87 Q CB 28.685 - 87 Q CG 33.734 - 87 Q N 119.833 - 88 G HN 8.673 - 88 G HA2 3.541 - 88 G HA3 4.356 - 88 G C 173.235 - 88 G CA 42.654 - 88 G N 112.848 - 89 D HN 8.110 - 89 D HA 4.528 - 89 D C 179.229 - 89 D CA 55.577 - 89 D CB 40.228 - 89 D N 118.502 - 90 K HN 8.450 - 90 K HA 4.132 - 90 K C 174.700 - 90 K CA 57.191 - 90 K CB 32.774 - 90 K CG 25.205 - 90 K N 123.120 - 91 V HN 7.060 - 91 V HA 4.348 - 91 V C 175.251 - 91 V CA 60.648 - 91 V CB 35.439 - 91 V N 116.863 - 92 E HN 8.838 - 92 E HA 4.442 - 92 E C 176.135 - 92 E CA 56.980 - 92 E CB 31.384 - 92 E CG 35.369 - 92 E N 124.666 - 93 E HN 7.221 - 93 E HA 4.758 - 93 E C 173.802 - 93 E CA 55.938 - 93 E CB 34.013 - 93 E CG 36.096 - 93 E N 117.297 - 94 I HN 8.433 - 94 I HA 5.122 - 94 I C 174.444 - 94 I CA 61.358 - 94 I CB 40.812 - 94 I N 125.459 - 95 T HN 8.931 - 95 T HA 4.804 - 95 T C 172.039 - 95 T CA 60.385 - 95 T CB 72.338 - 95 T N 120.752 - 96 L HN 8.858 - 96 L HA 5.204 - 96 L C 174.035 - 96 L CA 53.704 - 96 L CB 44.823 - 96 L CG 27.919 - 96 L N 127.203 - 97 E HN 9.210 - 97 E HA 5.202 - 97 E C 175.427 - 97 E CA 54.444 - 97 E CB 33.273 - 97 E CG 35.931 - 97 E N 126.279 - 98 I HN 8.465 - 98 I HA 4.366 - 98 I C 175.743 - 98 I CA 60.536 - 98 I CB 40.283 - 98 I N 122.005 - 102 V HN 8.274 - 102 V HA 4.371 - 102 V C 175.549 - 102 V CA 62.865 - 102 V CB 32.241 - 102 V N 125.117 - 103 I HN 8.113 - 103 I HA 4.199 - 103 I C 180.783 - 103 I CA 61.903 - 103 I CB 38.778 - 103 I N 132.890 - -S2 -1 0.531364869806 G -2 0.540363130819 P -3 0.567270567108 T -4 0.598787308654 T -5 0.63534048297 P -6 0.68287334539 V -9 0.70684639397 S -10 0.733951482273 G -11 0.788949425584 S -12 0.848971150689 L -13 0.877056157573 E -14 0.885724345507 V -15 0.877838041493 K -16 0.860865090214 V -17 0.839668252587 N -18 0.832036595853 D -20 0.858303247559 G -21 0.87534032211 S -22 0.89757418913 G -23 0.896514344994 A -24 0.876106567465 E -25 0.851302005498 Y -26 0.842549701104 D -27 0.863677922408 V -28 0.882809485706 T -29 0.891446186288 L -30 0.855993489562 N -31 0.824109595092 L -32 0.781756616398 D -33 0.78706220669 G -34 0.77595709758 Q -35 0.794943845906 Y -36 0.790855884588 D -37 0.836479325068 W -38 0.869509782055 T -39 0.910505510492 V -40 0.903096793334 K -41 0.884541217131 V -42 0.820925261883 K -43 0.722617000568 L -44 0.634977312629 A -45 0.63907136115 P -46 0.703432840996 G -47 0.8112465666 A -48 0.828227695547 T -49 0.818390597902 V -50 0.813400096202 G -51 0.835982051616 S -52 0.865383441622 F -53 0.882016857252 W -54 0.883178967003 S -55 0.876912957317 A -56 0.860633906343 N -57 0.840532868265 K -58 0.817054970612 Q -59 0.795797995434 E -63 0.875427387325 Y -64 0.880486722895 V -65 0.874751765024 I -66 0.874020867993 F -67 0.869398758218 T -68 0.883172273939 P -69 0.89466417384 V -70 0.905269883058 S -71 0.900125774824 W -72 0.891800988863 N -73 0.875243835979 K -74 0.864539708888 G -75 0.863686927456 P -76 0.882035629615 T -77 0.902911958154 A -78 0.912753445914 T -79 0.909911114388 F -80 0.903175570777 G -81 0.906433558339 F -82 0.908647180967 I -83 0.904170294448 V -84 0.876152504405 N -85 0.840224395468 G -86 0.8152743372 P -87 0.820441420045 Q -88 0.836789124842 G -89 0.848593067652 D -90 0.809070970298 K -91 0.796056892762 V -92 0.792338679444 E -93 0.838861666562 E -94 0.869332084231 I -95 0.895973696044 T -96 0.894666037823 L -97 0.857556564194 E -98 0.763813367929 I -102 0.568289875658 V -103 0.539453088376 I - -pH -5.70 diff --git a/train_model/shifts/6832.tab b/train_model/shifts/6832.tab deleted file mode 100644 index aa8f357..0000000 --- a/train_model/shifts/6832.tab +++ /dev/null @@ -1,1392 +0,0 @@ -REMARK 2 P C 176.630 39.003 18.324 -REMARK 2 P CA 62.590 39.003 18.324 -REMARK 2 P CB 31.910 39.003 18.324 -REMARK 3 L HN 8.520 31.030 18.324 -REMARK 3 L CA 53.000 31.030 18.324 -REMARK 3 L CB 38.400 31.030 18.324 -REMARK 3 L N 121.983 31.030 18.324 -REMARK 15 A HN 8.430 30.417 18.324 -REMARK 15 A C 177.480 30.417 18.324 -REMARK 15 A CA 52.900 30.417 18.324 -REMARK 15 A CB 19.480 30.417 18.324 -REMARK 15 A N 123.053 30.417 18.324 -REMARK 16 N HN 7.120 29.810 18.324 -REMARK 16 N C 175.340 29.810 18.324 -REMARK 16 N CA 52.100 29.810 18.324 -REMARK 16 N CB 40.880 29.810 18.324 -REMARK 16 N N 112.493 29.810 18.324 -REMARK 235 R HN 7.210 30.387 18.324 -REMARK 235 R C 177.510 30.387 18.324 -REMARK 235 R CA 59.930 30.387 18.324 -REMARK 235 R CB 31.200 30.387 18.324 -REMARK 235 R N 119.183 30.387 18.324 -REMARK 239 Y HN 7.830 29.440 18.324 -REMARK 239 Y C 176.290 29.440 18.324 -REMARK 239 Y CA 58.420 29.440 18.324 -REMARK 239 Y CB 40.560 29.440 18.324 -REMARK 239 Y N 116.953 29.440 18.324 -REMARK 240 G HN 8.630 36.397 18.324 -REMARK 240 G C 174.600 36.397 18.324 -REMARK 240 G CA 43.850 36.397 18.324 -REMARK 240 G N 109.353 36.397 18.324 -REMARK 241 A HN 8.770 38.950 18.324 -REMARK 241 A CA 54.850 38.950 18.324 -REMARK 241 A CB 18.730 38.950 18.324 -REMARK 241 A N 124.693 38.950 18.324 -REMARK 242 Q HN 8.400 36.550 18.324 -REMARK 242 Q C 175.210 36.550 18.324 -REMARK 242 Q CA 53.630 36.550 18.324 -REMARK 242 Q CB 27.080 36.550 18.324 -REMARK 242 Q N 115.233 36.550 18.324 -REMARK 243 c HN 6.710 29.757 18.324 -REMARK 243 c C 177.060 29.757 18.324 -REMARK 243 c CA 57.260 29.757 18.324 -REMARK 243 c CB 41.910 29.757 18.324 -REMARK 243 c N 118.673 29.757 18.324 -REMARK 246 c HN 8.510 29.610 18.324 -REMARK 246 c C 175.080 29.610 18.324 -REMARK 246 c CA 63.060 29.610 18.324 -REMARK 246 c CB 35.290 29.610 18.324 -REMARK 246 c N 115.463 29.610 18.324 -REMARK 247 T HN 7.320 31.597 18.324 -REMARK 247 T C 174.180 31.597 18.324 -REMARK 247 T CA 60.500 31.597 18.324 -REMARK 247 T CB 69.290 31.597 18.324 -REMARK 247 T N 106.093 31.597 18.324 -REMARK 248 S HN 7.060 30.697 18.324 -REMARK 248 S C 176.460 30.697 18.324 -REMARK 248 S CA 56.910 30.697 18.324 -REMARK 248 S CB 64.000 30.697 18.324 -REMARK 248 S N 116.113 30.697 18.324 -REMARK 249 L HN 8.900 30.467 18.324 -REMARK 249 L C 177.850 30.467 18.324 -REMARK 249 L CA 56.650 30.467 18.324 -REMARK 249 L CB 41.800 30.467 18.324 -REMARK 249 L N 128.543 30.467 18.324 -REMARK 254 E HN 8.390 29.827 18.324 -REMARK 254 E CA 54.700 29.827 18.324 -REMARK 254 E CB 31.750 29.827 18.324 -REMARK 254 E N 127.713 29.827 18.324 -REMARK 255 R HN 8.540 30.193 18.324 -REMARK 255 R CA 54.590 30.193 18.324 -REMARK 255 R CB 35.050 30.193 18.324 -REMARK 255 R N 119.973 30.193 18.324 -REMARK 256 R HN 8.970 32.453 18.324 -REMARK 256 R C 175.370 32.453 18.324 -REMARK 256 R CA 56.030 32.453 18.324 -REMARK 256 R CB 32.950 32.453 18.324 -REMARK 256 R N 121.973 32.453 18.324 -REMARK 257 G HN 8.750 36.783 18.324 -REMARK 257 G C 172.880 36.783 18.324 -REMARK 257 G CA 45.420 36.783 18.324 -REMARK 257 G N 112.193 36.783 18.324 -REMARK 258 L HN 7.380 42.873 18.324 -REMARK 258 L CA 56.670 42.873 18.324 -REMARK 258 L CB 42.660 42.873 18.324 -REMARK 258 L N 125.103 42.873 18.324 - -DATA SEQUENCE APLPDTPGAP FPAVANFDRS GPYTVSSQSE GPScRIYRPR DLGQGGVRHP -DATA SEQUENCE VILWGNGTGA GPSTYAGLLS HWASHGFVVA AAETSNAGTG REMLAcLDYL -DATA SEQUENCE VRENDTPYGT YSGKLNTGRV GTSGHSQGGG GSIMAGQDTR VRTTAPIQPY -DATA SEQUENCE TLGLGHDSAS QRRQQGPMFL MSGGGDTIAP PYLNAQPVYR RANVPVFWGE -DATA SEQUENCE RRYVGHFEPV GSGGAYRGPS TAWFRFQLMD DQDARATFYG AQcSLcTSLL -DATA SEQUENCE WSVERRGL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 4 P C 178.650 - 4 P CA 62.987 - 4 P CB 31.960 - 5 D HN 8.370 - 5 D C 176.770 - 5 D CA 54.047 - 5 D CB 41.300 - 5 D N 123.543 - 6 T HN 8.250 - 6 T CB 70.080 - 6 T N 117.733 - 7 P C 178.040 - 7 P CA 62.837 - 7 P CB 32.270 - 8 G HN 7.840 - 8 G C 173.580 - 8 G CA 44.037 - 8 G N 109.813 - 9 A HN 7.430 - 9 A CA 50.247 - 9 A CB 16.680 - 9 A N 129.343 - 10 P C 174.070 - 10 P CA 62.817 - 10 P CB 31.910 - 11 F HN 8.600 - 11 F CA 57.777 - 11 F CB 39.320 - 11 F N 121.093 - 12 P C 176.420 - 12 P CA 63.017 - 12 P CB 32.390 - 13 A HN 8.250 - 13 A C 177.910 - 13 A CA 52.217 - 13 A CB 20.170 - 13 A N 125.923 - 14 V HN 8.800 - 14 V C 173.320 - 14 V CA 59.397 - 14 V CB 34.650 - 14 V N 113.773 - 17 F HN 8.630 - 17 F C 174.490 - 17 F CA 59.127 - 17 F CB 39.110 - 17 F N 122.983 - 18 D HN 8.760 - 18 D C 178.210 - 18 D CA 54.467 - 18 D CB 42.010 - 18 D N 116.243 - 19 R HN 7.490 - 19 R C 175.720 - 19 R CA 54.257 - 19 R CB 33.000 - 19 R N 119.103 - 20 S HN 8.630 - 20 S C 178.660 - 20 S CA 60.497 - 20 S CB 63.650 - 20 S N 118.173 - 21 G HN 8.530 - 21 G CA 43.067 - 21 G N 111.893 - 22 P CA 63.937 - 22 P CB 32.440 - 23 Y HN 8.290 - 23 Y C 177.030 - 23 Y CA 58.247 - 23 Y CB 38.310 - 23 Y N 119.623 - 24 T HN 8.430 - 24 T C 176.420 - 24 T CA 62.947 - 24 T CB 69.590 - 24 T N 119.113 - 25 V HN 8.600 - 25 V C 173.800 - 25 V CA 61.377 - 25 V N 115.803 - 26 S HN 9.190 - 26 S C 172.560 - 26 S CA 57.217 - 26 S CB 66.390 - 26 S N 115.243 - 27 S HN 8.030 - 27 S C 173.680 - 27 S CA 56.877 - 27 S CB 66.490 - 27 S N 113.973 - 28 Q HN 7.750 - 28 Q C 174.300 - 28 Q CA 55.187 - 28 Q CB 31.870 - 28 Q N 118.643 - 29 S HN 8.740 - 29 S C 174.030 - 29 S CA 58.437 - 29 S CB 62.770 - 29 S N 120.713 - 30 E HN 9.090 - 30 E C 174.240 - 30 E CA 55.187 - 30 E CB 33.400 - 30 E N 125.333 - 31 G HN 8.320 - 31 G CA 43.917 - 31 G N 106.723 - 32 P C 173.340 - 32 P CA 61.497 - 32 P CB 27.930 - 33 S HN 8.190 - 33 S C 173.660 - 33 S CA 58.327 - 33 S CB 60.990 - 33 S N 114.263 - 34 c HN 7.270 - 34 c C 172.450 - 34 c CA 54.277 - 34 c CB 45.630 - 34 c N 117.333 - 35 R HN 9.960 - 35 R C 174.480 - 35 R CA 54.927 - 35 R CB 30.670 - 35 R N 127.303 - 36 I HN 8.730 - 36 I C 176.320 - 36 I CA 59.057 - 36 I CB 37.300 - 36 I N 129.253 - 37 Y HN 9.750 - 37 Y C 174.360 - 37 Y CA 56.647 - 37 Y CB 40.330 - 37 Y N 130.303 - 38 R HN 8.860 - 38 R CA 52.387 - 38 R CB 31.160 - 38 R N 117.123 - 39 P C 175.100 - 39 P CA 62.937 - 39 P CB 33.520 - 40 R HN 8.780 - 40 R C 176.340 - 40 R CA 59.077 - 40 R CB 31.410 - 40 R N 126.753 - 41 D HN 8.480 - 41 D C 180.710 - 41 D CA 52.097 - 41 D CB 40.800 - 41 D N 119.243 - 42 L HN 7.990 - 42 L C 179.570 - 42 L CA 54.987 - 42 L CB 43.810 - 42 L N 122.283 - 43 G HN 12.680 - 43 G C 174.890 - 43 G CA 45.167 - 43 G N 116.343 - 44 Q HN 7.880 - 44 Q C 178.580 - 44 Q CA 57.977 - 44 Q CB 29.540 - 44 Q N 122.133 - 45 G HN 9.210 - 45 G C 174.660 - 45 G CA 45.877 - 45 G N 115.643 - 46 G HN 8.320 - 46 G C 176.590 - 46 G CA 45.547 - 46 G N 105.933 - 47 V HN 6.400 - 47 V C 174.810 - 47 V CA 61.277 - 47 V CB 32.230 - 47 V N 115.243 - 48 R HN 8.110 - 48 R C 176.690 - 48 R CA 54.997 - 48 R CB 32.640 - 48 R N 117.843 - 49 H HN 8.640 - 49 H CA 55.297 - 49 H CB 30.030 - 49 H N 123.993 - 50 P CA 62.027 - 50 P CB 33.710 - 51 V HN 8.040 - 51 V C 175.740 - 51 V CA 60.597 - 51 V CB 36.380 - 51 V N 118.513 - 52 I HN 8.760 - 52 I C 174.740 - 52 I CA 59.167 - 52 I CB 41.950 - 52 I N 124.633 - 53 L HN 8.680 - 53 L C 175.370 - 53 L CA 52.437 - 53 L CB 43.620 - 53 L N 125.243 - 54 W HN 8.850 - 54 W C 174.270 - 54 W CA 55.877 - 54 W CB 32.740 - 54 W N 123.263 - 55 G HN 7.170 - 55 G C 171.550 - 55 G CA 43.927 - 55 G N 114.713 - 56 N HN 9.240 - 56 N C 176.900 - 56 N CA 54.197 - 56 N CB 41.840 - 56 N N 123.043 - 57 G HN 7.370 - 57 G CA 45.817 - 57 G N 106.393 - 58 T HN 9.140 - 58 T CA 66.517 - 58 T N 117.673 - 59 G HN 8.680 - 59 G C 172.410 - 59 G CA 45.997 - 59 G N 115.213 - 60 A HN 8.160 - 60 A C 175.530 - 60 A CA 51.047 - 60 A CB 22.040 - 60 A N 124.803 - 61 G HN 7.610 - 61 G CA 43.487 - 61 G N 104.933 - 62 P C 176.670 - 62 P CA 65.847 - 62 P CB 32.600 - 63 S HN 8.170 - 63 S C 176.670 - 63 S CA 61.307 - 63 S CB 62.550 - 63 S N 108.013 - 64 T HN 8.120 - 64 T C 178.830 - 64 T CA 66.377 - 64 T CB 69.160 - 64 T N 121.253 - 65 Y HN 7.850 - 65 Y C 175.460 - 65 Y CA 55.627 - 65 Y CB 38.310 - 65 Y N 119.413 - 66 A HN 7.120 - 66 A C 179.180 - 66 A CA 55.917 - 66 A CB 19.670 - 66 A N 121.633 - 67 G HN 7.770 - 67 G C 175.590 - 67 G CA 47.437 - 67 G N 106.763 - 68 L HN 7.530 - 68 L CA 57.407 - 68 L CB 41.800 - 68 L N 127.173 - 69 L HN 7.290 - 69 L C 179.500 - 69 L CA 57.777 - 69 L CB 38.220 - 69 L N 116.663 - 70 S HN 8.090 - 70 S C 176.000 - 70 S CA 62.217 - 70 S CB 63.190 - 70 S N 112.803 - 71 H HN 7.640 - 71 H CA 60.467 - 71 H CB 30.100 - 71 H N 124.323 - 72 W HN 8.380 - 72 W C 179.800 - 72 W CA 59.377 - 72 W CB 28.880 - 72 W N 122.343 - 73 A HN 8.170 - 73 A C 180.780 - 73 A CA 54.577 - 73 A CB 17.790 - 73 A N 123.743 - 74 S HN 8.730 - 74 S C 175.480 - 74 S CA 61.457 - 74 S CB 62.940 - 74 S N 117.663 - 75 H HN 7.800 - 75 H C 175.090 - 75 H CA 60.197 - 75 H CB 32.840 - 75 H N 120.033 - 76 G HN 8.220 - 76 G CA 45.357 - 76 G N 104.793 - 77 F HN 7.240 - 77 F C 174.300 - 77 F CA 59.167 - 77 F CB 39.660 - 77 F N 119.183 - 78 V HN 8.440 - 78 V C 173.970 - 78 V CA 63.477 - 78 V CB 31.710 - 78 V N 120.313 - 79 V HN 9.350 - 79 V C 174.730 - 79 V CA 60.197 - 79 V CB 33.250 - 79 V N 129.633 - 80 A HN 9.660 - 80 A C 174.620 - 80 A CA 49.847 - 80 A CB 20.850 - 80 A N 129.983 - 81 A HN 9.490 - 81 A C 177.430 - 81 A CA 49.847 - 81 A CB 20.970 - 81 A N 127.383 - 82 A HN 8.370 - 82 A C 178.930 - 82 A CA 53.397 - 82 A CB 18.080 - 82 A N 128.383 - 83 E HN 8.670 - 83 E C 177.390 - 83 E CA 59.167 - 83 E CB 29.750 - 83 E N 124.613 - 84 T HN 8.100 - 84 T CA 61.837 - 84 T CB 67.780 - 84 T N 110.693 - 85 S HN 8.380 - 85 S C 174.920 - 85 S CA 58.737 - 85 S CB 64.350 - 85 S N 123.033 - 86 N HN 8.760 - 86 N C 174.580 - 86 N CA 52.637 - 86 N CB 40.440 - 86 N N 125.163 - 87 A HN 9.560 - 87 A C 180.420 - 87 A CA 52.767 - 87 A CB 19.940 - 87 A N 124.693 - 88 G HN 9.740 - 88 G C 175.160 - 88 G CA 47.587 - 88 G N 110.293 - 89 T HN 9.410 - 89 T CA 64.277 - 89 T CB 70.880 - 89 T N 110.493 - 90 G HN 8.050 - 90 G CA 46.287 - 90 G N 108.053 - 91 R HN 7.820 - 91 R C 179.390 - 91 R CA 60.657 - 91 R CB 30.180 - 91 R N 119.923 - 92 E HN 9.170 - 92 E CA 60.617 - 92 E CB 27.040 - 92 E N 119.843 - 93 M HN 7.460 - 93 M C 177.920 - 93 M CA 60.007 - 93 M CB 34.480 - 93 M N 119.463 - 94 L HN 7.740 - 94 L CA 57.517 - 94 L CB 41.530 - 94 L N 118.473 - 95 A HN 8.240 - 95 A CA 55.267 - 95 A CB 17.430 - 95 A N 123.473 - 96 c HN 7.440 - 96 c C 176.320 - 96 c CA 58.357 - 96 c CB 41.230 - 96 c N 115.323 - 97 L HN 7.460 - 97 L CA 58.247 - 97 L CB 40.110 - 97 L N 122.103 - 98 D HN 8.510 - 98 D CA 58.167 - 98 D CB 40.170 - 98 D N 119.573 - 99 Y HN 7.470 - 99 Y C 175.510 - 99 Y CA 60.517 - 99 Y CB 38.250 - 99 Y N 119.473 - 100 L HN 7.500 - 100 L C 178.600 - 100 L CA 57.847 - 100 L CB 41.480 - 100 L N 120.253 - 101 V HN 8.840 - 101 V C 178.280 - 101 V CA 66.917 - 101 V CB 32.160 - 101 V N 119.473 - 102 R HN 7.430 - 102 R C 180.320 - 102 R CA 59.237 - 102 R CB 30.060 - 102 R N 118.673 - 103 E HN 8.190 - 103 E C 179.090 - 103 E CA 58.857 - 103 E CB 29.280 - 103 E N 119.593 - 104 N HN 8.160 - 104 N C 176.820 - 104 N CA 55.417 - 104 N CB 40.760 - 104 N N 118.033 - 105 D HN 7.290 - 105 D C 177.480 - 105 D CA 54.937 - 105 D CB 41.880 - 105 D N 116.613 - 106 T HN 7.330 - 106 T CA 60.177 - 106 T CB 70.000 - 106 T N 118.533 - 107 P C 176.160 - 107 P CA 64.247 - 107 P CB 31.870 - 108 Y HN 7.830 - 108 Y C 175.180 - 108 Y CA 57.597 - 108 Y CB 37.860 - 108 Y N 114.213 - 109 G HN 8.430 - 109 G C 175.190 - 109 G CA 44.517 - 109 G N 109.693 - 110 T HN 8.570 - 110 T C 174.840 - 110 T CA 66.117 - 110 T CB 70.030 - 110 T N 117.113 - 111 Y HN 8.570 - 111 Y C 175.550 - 111 Y CA 58.857 - 111 Y CB 38.830 - 111 Y N 114.443 - 112 S HN 6.870 - 112 S C 176.250 - 112 S CA 59.697 - 112 S CB 63.250 - 112 S N 113.733 - 113 G HN 9.140 - 113 G C 174.880 - 113 G CA 46.787 - 113 G N 118.273 - 114 K HN 8.630 - 114 K C 176.550 - 114 K CA 55.227 - 114 K CB 34.970 - 114 K N 115.473 - 115 L HN 8.510 - 115 L C 176.650 - 115 L CA 52.937 - 115 L CB 44.380 - 115 L N 116.683 - 116 N HN 8.410 - 116 N C 176.500 - 116 N CA 50.227 - 116 N CB 37.340 - 116 N N 119.643 - 117 T HN 8.510 - 117 T C 173.010 - 117 T CA 62.637 - 117 T CB 67.130 - 117 T N 110.343 - 118 G HN 8.070 - 118 G C 174.870 - 118 G CA 46.327 - 118 G N 106.443 - 119 R HN 7.500 - 119 R C 171.540 - 119 R CA 54.347 - 119 R CB 32.470 - 119 R N 122.323 - 120 V HN 8.030 - 120 V C 175.740 - 120 V CA 60.037 - 120 V CB 34.810 - 120 V N 123.323 - 121 G HN 9.150 - 121 G C 172.630 - 121 G CA 43.437 - 121 G N 114.243 - 122 T HN 8.270 - 122 T C 172.370 - 122 T CA 58.697 - 122 T CB 71.090 - 122 T N 107.663 - 123 S HN 9.270 - 123 S C 172.090 - 123 S CA 56.447 - 123 S CB 65.420 - 123 S N 114.613 - 124 G HN 7.350 - 124 G C 170.940 - 124 G CA 45.417 - 124 G N 110.983 - 125 H HN 6.350 - 125 H C 177.570 - 125 H CA 51.167 - 125 H CB 34.960 - 125 H N 117.273 - 126 S HN 8.010 - 126 S C 178.640 - 126 S CA 57.827 - 126 S CB 62.270 - 126 S N 124.603 - 127 Q HN 10.710 - 127 Q C 176.960 - 127 Q CA 60.697 - 127 Q CB 27.670 - 127 Q N 135.163 - 128 G HN 7.820 - 128 G C 173.960 - 128 G CA 46.987 - 128 G N 109.023 - 129 G HN 6.810 - 129 G C 176.980 - 129 G CA 46.797 - 129 G N 110.143 - 130 G HN 8.140 - 130 G C 178.090 - 130 G CA 49.127 - 130 G N 113.163 - 131 G HN 8.880 - 131 G C 175.840 - 131 G CA 47.437 - 131 G N 110.433 - 132 S HN 7.960 - 132 S C 176.190 - 132 S CA 62.567 - 132 S CB 62.590 - 132 S N 118.273 - 133 I HN 7.080 - 133 I C 178.710 - 133 I CA 65.197 - 133 I CB 38.750 - 133 I N 124.023 - 134 M HN 8.390 - 134 M C 181.000 - 134 M CA 57.827 - 134 M CB 31.590 - 134 M N 121.473 - 135 A HN 9.330 - 135 A C 177.330 - 135 A CA 54.317 - 135 A CB 18.400 - 135 A N 122.163 - 136 G HN 7.560 - 136 G C 172.970 - 136 G CA 45.677 - 136 G N 105.463 - 137 Q HN 6.920 - 137 Q C 176.940 - 137 Q CA 56.337 - 137 Q CB 32.710 - 137 Q N 114.483 - 138 D HN 7.860 - 138 D C 177.230 - 138 D CA 54.927 - 138 D CB 44.290 - 138 D N 122.513 - 139 T HN 8.140 - 139 T C 174.880 - 139 T CA 64.287 - 139 T CB 69.290 - 139 T N 116.623 - 140 R HN 9.330 - 140 R C 176.620 - 140 R CA 57.137 - 140 R CB 31.590 - 140 R N 119.683 - 141 V HN 8.080 - 141 V C 174.820 - 141 V CA 64.057 - 141 V CB 32.140 - 141 V N 121.933 - 142 R HN 8.870 - 142 R C 180.860 - 142 R CA 55.497 - 142 R CB 31.630 - 142 R N 124.133 - 143 T HN 7.490 - 143 T C 170.210 - 143 T CA 60.347 - 143 T CB 68.340 - 143 T N 111.173 - 144 T HN 8.180 - 144 T CA 60.657 - 144 T CB 73.440 - 144 T N 116.403 - 145 A HN 8.560 - 145 A CA 48.547 - 145 A CB 18.770 - 145 A N 121.033 - 146 P C 174.920 - 146 P CA 62.987 - 146 P CB 31.470 - 147 I HN 8.170 - 147 I C 175.030 - 147 I CA 60.807 - 147 I N 122.153 - 148 Q HN 6.410 - 148 Q CA 54.487 - 148 Q N 114.933 - 149 P C 173.400 - 149 P CA 62.527 - 149 P CB 31.830 - 150 Y HN 6.620 - 150 Y C 175.940 - 150 Y CA 55.577 - 150 Y CB 40.590 - 150 Y N 119.743 - 151 T HN 8.850 - 151 T C 173.350 - 151 T CA 59.077 - 151 T CB 68.720 - 151 T N 115.783 - 152 L HN 5.230 - 152 L C 175.440 - 152 L CA 54.677 - 152 L CB 41.380 - 152 L N 118.673 - 153 G HN 6.360 - 153 G C 172.720 - 153 G CA 45.667 - 153 G N 104.583 - 154 L HN 9.410 - 154 L C 174.500 - 154 L CA 55.607 - 154 L CB 39.390 - 154 L N 121.883 - 155 G HN 8.020 - 155 G C 173.980 - 155 G CA 44.517 - 155 G N 102.563 - 156 H HN 6.910 - 156 H C 174.890 - 156 H CA 59.507 - 156 H CB 29.740 - 156 H N 118.153 - 157 D HN 7.350 - 157 D CA 51.987 - 157 D CB 42.040 - 157 D N 127.493 - 158 S HN 9.220 - 158 S C 176.260 - 158 S CA 61.187 - 158 S CB 62.870 - 158 S N 124.313 - 159 A HN 8.310 - 159 A C 180.080 - 159 A CA 54.987 - 159 A CB 17.730 - 159 A N 126.623 - 160 S HN 7.960 - 160 S C 177.930 - 160 S CA 61.797 - 160 S CB 64.210 - 160 S N 112.833 - 161 Q HN 7.420 - 161 Q CA 58.137 - 161 Q CB 28.110 - 161 Q N 123.673 - 162 R HN 6.900 - 162 R C 175.360 - 162 R CA 54.767 - 162 R CB 30.180 - 162 R N 109.993 - 163 R HN 7.220 - 163 R C 175.720 - 163 R CA 55.217 - 163 R CB 31.190 - 163 R N 120.783 - 164 Q HN 8.580 - 164 Q C 175.410 - 164 Q CA 55.117 - 164 Q CB 32.070 - 164 Q N 118.183 - 165 Q HN 7.800 - 165 Q C 176.150 - 165 Q CA 55.757 - 165 Q CB 29.520 - 165 Q N 117.733 - 166 G HN 7.850 - 166 G CA 44.097 - 166 G N 108.493 - 167 P C 173.150 - 168 M HN 8.690 - 168 M C 173.930 - 168 M CA 54.387 - 168 M CB 37.850 - 168 M N 126.703 - 169 F HN 8.310 - 169 F CA 51.817 - 169 F CB 33.590 - 169 F N 127.683 - 170 L HN 8.740 - 170 L C 174.620 - 170 L CA 54.277 - 170 L CB 44.750 - 170 L N 126.453 - 171 M HN 8.090 - 171 M C 176.250 - 171 M CA 53.967 - 171 M CB 38.590 - 171 M N 125.593 - 172 S HN 9.010 - 172 S C 176.910 - 172 S CA 57.637 - 172 S CB 65.740 - 172 S N 113.873 - 173 G HN 9.550 - 173 G C 172.790 - 173 G CA 45.727 - 173 G N 115.083 - 174 G HN 9.130 - 174 G C 174.250 - 174 G CA 47.357 - 174 G N 111.743 - 175 G HN 8.320 - 175 G C 174.560 - 175 G CA 45.027 - 175 G N 107.053 - 176 D HN 7.300 - 176 D CA 54.497 - 176 D CB 41.520 - 176 D N 120.123 - 177 T HN 8.160 - 177 T CA 61.817 - 177 T CB 68.890 - 177 T N 116.333 - 178 I HN 8.380 - 178 I C 174.680 - 178 I CA 61.767 - 178 I CB 38.290 - 178 I N 126.593 - 179 A HN 8.920 - 179 A CA 54.827 - 179 A CB 25.400 - 179 A N 121.733 - 181 P C 173.800 - 181 P CA 62.047 - 181 P CB 33.740 - 182 Y HN 8.050 - 182 Y C 175.030 - 182 Y CA 60.597 - 182 Y CB 36.340 - 182 Y N 118.463 - 183 L HN 6.250 - 183 L C 176.850 - 183 L CA 55.157 - 183 L CB 44.890 - 183 L N 114.443 - 184 N HN 7.560 - 184 N C 174.410 - 184 N CA 55.197 - 184 N CB 43.750 - 184 N N 112.973 - 185 A HN 8.510 - 185 A C 175.730 - 185 A CA 53.057 - 185 A CB 19.370 - 185 A N 120.773 - 186 Q HN 7.930 - 186 Q CA 60.177 - 186 Q CB 25.810 - 186 Q N 119.743 - 187 P C 177.750 - 187 P CA 66.127 - 187 P CB 30.990 - 188 V HN 6.160 - 188 V C 177.400 - 188 V CA 65.097 - 188 V CB 30.740 - 188 V N 114.793 - 189 Y HN 6.960 - 189 Y C 177.150 - 189 Y CA 61.417 - 189 Y CB 38.790 - 189 Y N 117.683 - 190 R HN 7.820 - 190 R C 178.020 - 190 R CA 58.747 - 190 R CB 30.420 - 190 R N 115.623 - 191 R HN 7.720 - 191 R C 176.590 - 191 R CA 57.517 - 191 R CB 32.350 - 191 R N 116.703 - 192 A HN 7.530 - 192 A C 178.500 - 192 A CA 53.437 - 192 A CB 18.030 - 192 A N 119.893 - 193 N HN 8.970 - 193 N C 172.970 - 193 N CA 54.617 - 193 N CB 37.670 - 193 N N 117.793 - 194 V HN 6.650 - 194 V CA 57.237 - 194 V CB 32.610 - 194 V N 112.493 - 195 P C 175.390 - 196 V HN 8.580 - 196 V C 173.430 - 196 V CA 59.467 - 196 V CB 35.610 - 196 V N 120.113 - 197 F HN 9.180 - 197 F C 173.950 - 197 F CA 56.257 - 197 F CB 40.680 - 197 F N 129.743 - 198 W HN 9.700 - 198 W C 174.820 - 198 W CA 53.027 - 198 W CB 30.590 - 198 W N 131.603 - 199 G HN 9.640 - 199 G C 170.310 - 199 G CA 45.817 - 199 G N 113.543 - 200 E HN 8.910 - 200 E C 174.650 - 200 E CA 55.187 - 200 E CB 32.450 - 200 E N 127.673 - 201 R HN 7.760 - 201 R C 174.620 - 201 R CA 53.127 - 201 R CB 28.450 - 201 R N 130.983 - 202 R HN 8.710 - 202 R CA 57.747 - 202 R CB 30.140 - 202 R N 130.883 - 203 Y HN 8.760 - 203 Y C 177.400 - 203 Y CA 60.737 - 203 Y CB 36.590 - 203 Y N 113.613 - 204 V HN 7.530 - 204 V CA 61.097 - 204 V CB 33.060 - 204 V N 113.193 - 206 H HN 8.830 - 206 H C 172.100 - 206 H CA 56.687 - 206 H CB 31.440 - 206 H N 117.123 - 207 F HN 8.530 - 207 F C 176.360 - 207 F CA 56.277 - 207 F CB 37.820 - 207 F N 110.843 - 208 E HN 7.620 - 208 E CA 58.977 - 208 E CB 27.470 - 208 E N 124.663 - 209 P C 175.830 - 209 P CA 63.817 - 209 P CB 31.140 - 210 V HN 6.930 - 210 V C 178.700 - 210 V CA 64.457 - 210 V N 112.603 - 211 G HN 8.420 - 211 G C 174.120 - 211 G CA 47.187 - 211 G N 115.243 - 212 S HN 8.220 - 212 S C 174.660 - 212 S CA 58.817 - 212 S CB 64.670 - 212 S N 121.073 - 213 G HN 7.150 - 213 G C 172.970 - 213 G CA 46.537 - 213 G N 109.183 - 214 G HN 7.970 - 214 G C 176.560 - 214 G CA 46.557 - 214 G N 108.683 - 215 A HN 10.440 - 215 A C 177.260 - 215 A CA 53.377 - 215 A CB 19.590 - 215 A N 129.533 - 216 Y HN 7.930 - 216 Y C 177.750 - 216 Y CA 58.627 - 216 Y CB 37.820 - 216 Y N 111.553 - 217 R HN 7.830 - 217 R C 177.970 - 217 R CA 61.377 - 217 R CB 29.900 - 217 R N 126.643 - 218 G HN 9.790 - 218 G CA 46.967 - 218 G N 110.873 - 219 P C 178.600 - 219 P CA 66.187 - 219 P CB 32.690 - 220 S HN 8.310 - 220 S C 175.660 - 220 S CA 63.627 - 220 S CB 61.990 - 220 S N 111.923 - 221 T HN 7.880 - 221 T C 175.970 - 221 T CA 68.407 - 221 T CB 68.090 - 221 T N 122.043 - 222 A HN 8.560 - 222 A C 178.380 - 222 A CA 55.787 - 222 A CB 17.700 - 222 A N 124.213 - 223 W HN 8.570 - 223 W C 177.740 - 223 W CA 60.537 - 223 W CB 29.820 - 223 W N 118.173 - 224 F HN 8.090 - 224 F C 179.450 - 224 F CA 61.727 - 224 F CB 38.640 - 224 F N 116.173 - 225 R HN 9.230 - 225 R C 179.460 - 225 R CA 61.107 - 225 R CB 29.590 - 225 R N 121.543 - 226 F HN 8.720 - 226 F C 176.870 - 226 F CA 61.917 - 226 F CB 38.550 - 226 F N 122.563 - 227 Q HN 8.470 - 227 Q C 177.880 - 227 Q CA 57.487 - 227 Q CB 29.380 - 227 Q N 113.743 - 228 L HN 8.630 - 228 L C 177.170 - 228 L CA 54.917 - 228 L CB 41.850 - 228 L N 110.653 - 229 M HN 7.240 - 229 M C 174.470 - 229 M CA 55.057 - 229 M CB 33.590 - 229 M N 115.123 - 230 D HN 7.160 - 230 D CA 55.537 - 230 D CB 39.320 - 230 D N 116.163 - 231 D HN 7.670 - 231 D CA 54.467 - 231 D CB 42.120 - 231 D N 117.783 - 232 Q HN 9.050 - 232 Q C 178.910 - 232 Q CA 57.357 - 232 Q CB 27.930 - 232 Q N 126.523 - 233 D HN 8.810 - 233 D C 178.420 - 233 D CA 57.097 - 233 D CB 39.920 - 233 D N 121.963 - 234 A HN 7.800 - 234 A CA 52.857 - 234 A CB 20.530 - 234 A N 122.133 - 236 A HN 7.810 - 236 A C 177.360 - 236 A CA 54.147 - 236 A CB 17.610 - 236 A N 119.063 - 237 T HN 7.460 - 237 T C 172.860 - 237 T CA 66.307 - 237 T CB 68.240 - 237 T N 115.323 - 238 F HN 6.790 - 238 F C 174.310 - 238 F CA 57.717 - 238 F CB 42.630 - 238 F N 112.773 - 244 S HN 8.600 - 244 S CA 62.517 - 244 S CB 62.210 - 244 S N 119.533 - 245 L HN 7.360 - 245 L CA 57.447 - 245 L CB 41.590 - 245 L N 118.573 - 250 L HN 8.200 - 250 L C 174.940 - 250 L CA 54.977 - 250 L CB 42.130 - 250 L N 117.023 - 251 W HN 7.560 - 251 W C 175.280 - 251 W CA 55.867 - 251 W CB 32.530 - 251 W N 118.203 - 252 S HN 9.220 - 252 S C 174.620 - 252 S CA 57.137 - 252 S CB 64.000 - 252 S N 117.303 - 253 V HN 8.870 - 253 V C 175.160 - 253 V CA 61.497 - 253 V CB 34.970 - 253 V N 129.063 - -S2 -4 0.78516008451 P -5 0.782290978395 D -6 0.756475624827 T -7 0.740857856586 P -8 0.743513795426 G -9 0.779357077133 A -10 0.7759227957 P -11 0.720132406492 F -12 0.717033100756 P -13 0.754141827317 A -14 0.853655929483 V -17 0.860934753401 F -18 0.874449834801 D -19 0.872012956675 R -20 0.862103570908 S -21 0.794745662622 G -22 0.750033386553 P -23 0.738567822287 Y -24 0.788326794702 T -25 0.843034578363 V -26 0.871172223818 S -27 0.85738030219 S -28 0.841725933966 Q -29 0.828072663872 S -30 0.850553619147 E -31 0.867331128715 G -32 0.903911456196 P -33 0.9150984957 S -34 0.934550086699 C -35 0.91157168951 R -36 0.891597273171 I -37 0.867881215319 Y -38 0.857154777195 R -39 0.856358116987 P -40 0.855218385619 R -41 0.871585004378 D -42 0.86895651878 L -43 0.86487935623 G -44 0.818830218812 Q -45 0.796010012617 G -46 0.789243848958 G -47 0.816433753806 V -48 0.821163079665 R -49 0.820644876603 H -50 0.824983946096 P -51 0.851022457333 V -52 0.874296655956 I -53 0.889662515362 L -54 0.894657463592 W -55 0.890908165219 G -56 0.890079703848 N -57 0.887172205378 G -58 0.891889455589 T -59 0.868459357748 G -60 0.849092921895 A -61 0.83474894024 G -62 0.859953829371 P -63 0.886790492691 S -64 0.908247572148 T -65 0.891420272598 Y -66 0.879784822944 A -67 0.873405716495 G -68 0.88800358196 L -69 0.905957901699 L -70 0.915861419134 S -71 0.920442537239 H -72 0.9089949246 W -73 0.905011628927 A -74 0.8915230238 S -75 0.879692601232 H -76 0.836282152689 G -77 0.828153418325 F -78 0.837261609487 V -79 0.88041670794 V -80 0.888814799355 A -81 0.872015139503 A -82 0.827150211976 A -83 0.778087409902 E -84 0.696536618147 T -85 0.675259782076 S -86 0.697260731098 N -87 0.785434508176 A -88 0.842795707356 G -89 0.869522762886 T -90 0.8842825905 G -91 0.90834080891 R -92 0.918951504074 E -93 0.915439668324 M -94 0.907398007548 L -95 0.904097760025 A -96 0.910953966432 C -97 0.904215881414 L -98 0.894871049836 D -99 0.884163696763 Y -100 0.894762792376 L -101 0.908821008644 V -102 0.917023393518 R -103 0.911393266028 E -104 0.894051369613 N -105 0.872545358442 D -106 0.826929231756 T -107 0.78485738718 P -108 0.779204444042 Y -109 0.789058750706 G -110 0.823656853149 T -111 0.823104565998 Y -112 0.837236425476 S -113 0.835376953673 G -114 0.839889815795 K -115 0.84378991075 L -116 0.841469468332 N -117 0.854169242033 T -118 0.865079818814 G -119 0.888358728278 R -120 0.893356444256 V -121 0.899004658922 G -122 0.900476859941 T -123 0.913505162814 S -124 0.922715089684 G -125 0.934717470676 H -126 0.926251761283 S -127 0.91695794544 Q -128 0.902175309313 G -129 0.902005866644 G -130 0.903419722221 G -131 0.904560326986 G -132 0.907526874072 S -133 0.905976327577 I -134 0.896296573312 M -135 0.867461134248 A -136 0.857416607111 G -137 0.85623750672 Q -138 0.861929528295 D -139 0.82383318717 T -140 0.808943609718 R -141 0.820204004683 V -142 0.869145125751 R -143 0.901549295801 T -144 0.900857033155 T -145 0.874796262351 A -146 0.842425769263 P -147 0.835552777035 I -148 0.856666782095 Q -149 0.885498436431 P -150 0.899708360649 Y -151 0.900163236625 T -152 0.902016546015 L -153 0.887908326532 G -154 0.879239990392 L -155 0.868793118345 G -156 0.882020298981 H -157 0.887449907292 D -158 0.895682996226 S -159 0.891915968816 A -160 0.894741098588 S -161 0.88605921185 Q -162 0.867866958073 R -163 0.809703408972 R -164 0.77277595252 Q -165 0.769378607025 Q -166 0.817827469557 G -167 0.877993691316 P -168 0.913422989379 M -169 0.926124326777 F -170 0.903565812346 L -171 0.87814637254 M -172 0.855202733832 S -173 0.838409242459 G -174 0.831580856079 G -175 0.805867851494 G -176 0.793753444143 D -177 0.80450272267 T -178 0.848088474856 I -179 0.899854153558 A -181 0.898501260065 P -182 0.882913666726 Y -183 0.868524545231 L -184 0.874183045235 N -185 0.878216834775 A -186 0.90115879347 Q -187 0.90524279109 P -188 0.910236812212 V -189 0.894732238809 Y -190 0.872638504806 R -191 0.846917320494 R -192 0.849136598306 A -193 0.869813768117 N -194 0.902039038719 V -195 0.910625257273 P -196 0.915004765556 V -197 0.913057887743 F -198 0.916265922787 W -199 0.912384147791 G -200 0.904447839466 E -201 0.898879540937 R -202 0.890653242483 R -203 0.889057816671 Y -204 0.880148998506 V -206 0.874984559709 H -207 0.876367544567 F -208 0.885921332242 E -209 0.864994865049 P -210 0.837964423164 V -211 0.793059533246 G -212 0.784318071124 S -213 0.799498253442 G -214 0.827604138833 G -215 0.852029548677 A -216 0.869790250834 Y -217 0.896827319152 R -218 0.90887894612 G -219 0.915396655712 P -220 0.918158807428 S -221 0.919172293975 T -222 0.913894065875 A -223 0.91680591994 W -224 0.923802919897 F -225 0.92662777534 R -226 0.898605283229 F -227 0.862968897499 Q -228 0.849708414613 L -229 0.864716302682 M -230 0.891237834566 D -231 0.905527058921 D -232 0.90396098856 Q -233 0.896976293373 D -234 0.867170354317 A -236 0.865356957704 A -237 0.891376833812 T -238 0.891705421442 F -244 0.911697383716 S -245 0.901417734851 L -250 0.795516319591 L -251 0.821288068265 W -252 0.828352223827 S -253 0.840596396271 V - -pH -5.80 diff --git a/train_model/shifts/6838.tab b/train_model/shifts/6838.tab deleted file mode 100644 index 47ede0f..0000000 --- a/train_model/shifts/6838.tab +++ /dev/null @@ -1,1562 +0,0 @@ -REMARK 3 S C 176.424 36.117 17.875 -REMARK 3 S CA 58.942 36.117 17.875 -REMARK 3 S CB 63.619 36.117 17.875 -REMARK 4 K HN 8.415 29.667 17.875 -REMARK 4 K C 176.749 29.667 17.875 -REMARK 4 K CA 58.603 29.667 17.875 -REMARK 4 K CB 32.307 29.667 17.875 -REMARK 4 K N 124.382 29.667 17.875 -REMARK 64 Q HN 7.601 30.137 17.875 -REMARK 64 Q C 176.344 30.137 17.875 -REMARK 64 Q CA 55.023 30.137 17.875 -REMARK 64 Q CB 28.996 30.137 17.875 -REMARK 64 Q N 114.293 30.137 17.875 -REMARK 65 G HN 7.911 29.947 17.875 -REMARK 65 G C 174.963 29.947 17.875 -REMARK 65 G CA 45.837 29.947 17.875 -REMARK 65 G N 108.290 29.947 17.875 -REMARK 66 K HN 8.303 28.653 17.875 -REMARK 66 K C 175.797 28.653 17.875 -REMARK 66 K CA 57.269 28.653 17.875 -REMARK 66 K CB 33.877 28.653 17.875 -REMARK 66 K N 118.447 28.653 17.875 -REMARK 70 N HN 8.026 29.487 17.875 -REMARK 70 N C 175.378 29.487 17.875 -REMARK 70 N CA 53.133 29.487 17.875 -REMARK 70 N CB 38.847 29.487 17.875 -REMARK 70 N N 112.851 29.487 17.875 -REMARK 71 S HN 8.006 28.743 17.875 -REMARK 71 S C 172.826 28.743 17.875 -REMARK 71 S CA 59.797 28.743 17.875 -REMARK 71 S CB 64.094 28.743 17.875 -REMARK 71 S N 117.961 28.743 17.875 -REMARK 72 T HN 7.881 29.010 17.875 -REMARK 72 T C 175.685 29.010 17.875 -REMARK 72 T CA 59.412 29.010 17.875 -REMARK 72 T CB 72.330 29.010 17.875 -REMARK 72 T N 108.663 29.010 17.875 -REMARK 75 I HN 8.564 29.233 17.875 -REMARK 75 I C 176.456 29.233 17.875 -REMARK 75 I CA 60.084 29.233 17.875 -REMARK 75 I CB 35.979 29.233 17.875 -REMARK 75 I N 126.421 29.233 17.875 -REMARK 76 K HN 9.033 34.613 17.875 -REMARK 76 K C 177.032 34.613 17.875 -REMARK 76 K CA 54.252 34.613 17.875 -REMARK 76 K CB 33.426 34.613 17.875 -REMARK 76 K N 130.832 34.613 17.875 -REMARK 77 K HN 8.904 36.257 17.875 -REMARK 77 K C 178.802 36.257 17.875 -REMARK 77 K CA 59.873 36.257 17.875 -REMARK 77 K CB 32.240 36.257 17.875 -REMARK 77 K N 124.279 36.257 17.875 -REMARK 78 A HN 8.330 33.200 17.875 -REMARK 78 A C 177.816 33.200 17.875 -REMARK 78 A CA 53.878 33.200 17.875 -REMARK 78 A CB 18.750 33.200 17.875 -REMARK 78 A N 118.055 33.200 17.875 -REMARK 91 V HN 7.207 29.313 17.875 -REMARK 91 V C 177.573 29.313 17.875 -REMARK 91 V CA 65.395 29.313 17.875 -REMARK 91 V CB 31.036 29.313 17.875 -REMARK 91 V N 119.383 29.313 17.875 -REMARK 92 G HN 8.723 30.697 17.875 -REMARK 92 G C 173.971 30.697 17.875 -REMARK 92 G CA 45.127 30.697 17.875 -REMARK 92 G N 116.469 30.697 17.875 -REMARK 230 E HN 8.520 31.980 17.875 -REMARK 230 E C 176.780 31.980 17.875 -REMARK 230 E CA 59.012 31.980 17.875 -REMARK 230 E CB 29.398 31.980 17.875 -REMARK 230 E N 118.878 31.980 17.875 -REMARK 231 H HN 7.835 32.413 17.875 -REMARK 231 H C 173.190 32.413 17.875 -REMARK 231 H CA 54.913 32.413 17.875 -REMARK 231 H CB 30.620 32.413 17.875 -REMARK 231 H N 113.375 32.413 17.875 -REMARK 267 T HN 8.416 32.197 17.875 -REMARK 267 T C 175.895 32.197 17.875 -REMARK 267 T CA 62.896 32.197 17.875 -REMARK 267 T CB 69.634 32.197 17.875 -REMARK 267 T N 111.478 32.197 17.875 -REMARK 268 S HN 7.901 41.480 17.875 -REMARK 268 S C 174.805 41.480 17.875 -REMARK 268 S CA 59.381 41.480 17.875 -REMARK 268 S CB 63.655 41.480 17.875 -REMARK 268 S N 117.579 41.480 17.875 - -DATA SEQUENCE SSSKFQQVEQ DVKAIEVSLS ARIGVSVLDT QNGEYWDYNG NQRFPLTSTF -DATA SEQUENCE KTIAcAKLLY DAEQGKVNPN STVEIKKADL VTYSPVIEKQ VGQAITLDDA -DATA SEQUENCE cFATMTTSDN TAANIILSAV GGPKGVTDFL RQIGDKETRL DRIEPDLNEG -DATA SEQUENCE KLGDLRDTTT PKAIASTLNK FLFGSALSEM NQKKLESWMV NNQVTGNLLR -DATA SEQUENCE SVLPAGWNIA DRSGAGGFGA RSITAVVWSE HQAPIIVSIY LAQTQASMEE -DATA SEQUENCE RNDAIVKIGH SIFDVYTSQS R - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 5 F HN 7.776 - 5 F C 175.354 - 5 F CA 58.666 - 5 F CB 37.107 - 5 F N 115.960 - 6 Q HN 7.419 - 6 Q C 177.743 - 6 Q CA 59.860 - 6 Q CB 28.523 - 6 Q N 120.786 - 7 Q HN 8.470 - 7 Q C 177.629 - 7 Q CA 58.109 - 7 Q CB 28.109 - 7 Q N 119.071 - 8 V HN 7.064 - 8 V C 177.747 - 8 V CA 65.746 - 8 V CB 30.993 - 8 V N 119.517 - 9 E HN 8.009 - 9 E C 177.754 - 9 E CA 60.835 - 9 E CB 30.160 - 9 E N 118.909 - 10 Q HN 7.651 - 10 Q C 178.993 - 10 Q CA 58.968 - 10 Q CB 28.371 - 10 Q N 116.433 - 11 D HN 8.443 - 11 D C 178.793 - 11 D CA 57.750 - 11 D CB 39.897 - 11 D N 122.510 - 12 V HN 8.777 - 12 V C 177.553 - 12 V CA 67.111 - 12 V CB 31.288 - 12 V N 120.367 - 13 K HN 8.033 - 13 K C 179.183 - 13 K CA 59.804 - 13 K CB 32.292 - 13 K N 119.724 - 14 A HN 7.752 - 14 A C 181.118 - 14 A CA 54.973 - 14 A CB 18.061 - 14 A N 120.275 - 15 I HN 7.963 - 15 I C 177.594 - 15 I CA 64.541 - 15 I CB 38.026 - 15 I N 122.626 - 16 E HN 8.753 - 16 E C 179.816 - 16 E CA 61.326 - 16 E CB 30.918 - 16 E N 122.098 - 17 V HN 7.601 - 17 V C 179.445 - 17 V CA 65.662 - 17 V CB 32.234 - 17 V N 115.986 - 18 S HN 8.402 - 18 S C 176.812 - 18 S CA 61.903 - 18 S CB 62.978 - 18 S N 117.613 - 19 L HN 8.632 - 19 L C 177.433 - 19 L CA 54.865 - 19 L CB 42.451 - 19 L N 118.346 - 20 S HN 7.782 - 20 S C 172.828 - 20 S CA 58.849 - 20 S CB 61.700 - 20 S N 117.541 - 21 A HN 7.882 - 21 A C 176.164 - 21 A CA 49.950 - 21 A CB 24.065 - 21 A N 120.417 - 22 R HN 8.303 - 22 R C 175.861 - 22 R CA 55.678 - 22 R CB 32.002 - 22 R N 119.701 - 23 I HN 9.592 - 23 I C 173.488 - 23 I CA 60.186 - 23 I CB 40.756 - 23 I N 124.799 - 24 G HN 9.040 - 24 G C 171.643 - 24 G CA 44.746 - 24 G N 115.716 - 25 V HN 9.129 - 25 V C 174.937 - 25 V CA 59.152 - 25 V CB 36.907 - 25 V N 123.034 - 26 S HN 9.249 - 26 S C 172.204 - 26 S CA 57.516 - 26 S CB 66.728 - 26 S N 119.519 - 27 V HN 8.892 - 27 V C 173.719 - 27 V CA 61.535 - 27 V CB 35.726 - 27 V N 123.179 - 28 L HN 9.279 - 28 L C 174.182 - 28 L CA 53.664 - 28 L CB 45.600 - 28 L N 128.726 - 29 D HN 8.941 - 29 D C 177.128 - 29 D CA 53.563 - 29 D CB 41.929 - 29 D N 128.079 - 30 T HN 7.952 - 30 T C 175.960 - 30 T CA 64.611 - 30 T CB 69.080 - 30 T N 116.129 - 31 Q HN 8.973 - 31 Q C 176.975 - 31 Q CA 58.284 - 31 Q CB 29.286 - 31 Q N 123.253 - 32 N HN 7.623 - 32 N C 176.853 - 32 N CA 52.038 - 32 N CB 39.367 - 32 N N 113.183 - 33 G HN 8.192 - 33 G C 174.193 - 33 G CA 46.258 - 33 G N 110.666 - 34 E HN 8.116 - 34 E C 175.023 - 34 E CA 57.554 - 34 E CB 30.817 - 34 E N 121.593 - 35 Y HN 8.433 - 35 Y C 175.165 - 35 Y CA 56.781 - 35 Y CB 42.068 - 35 Y N 124.536 - 36 W HN 8.502 - 36 W C 172.556 - 36 W CA 57.956 - 36 W CB 31.531 - 36 W N 127.509 - 37 D HN 6.602 - 37 D C 171.710 - 37 D CA 52.690 - 37 D CB 44.817 - 37 D N 122.624 - 38 Y HN 8.180 - 38 Y C 175.095 - 38 Y CA 57.771 - 38 Y CB 41.766 - 38 Y N 117.871 - 39 N HN 8.765 - 39 N C 177.017 - 39 N CA 53.946 - 39 N CB 36.158 - 39 N N 124.343 - 40 G HN 8.337 - 40 G C 173.020 - 40 G CA 47.284 - 40 G N 101.732 - 41 N HN 8.268 - 41 N C 175.339 - 41 N CA 51.791 - 41 N CB 39.001 - 41 N N 113.000 - 42 Q HN 7.286 - 42 Q C 173.558 - 42 Q CA 55.097 - 42 Q CB 29.494 - 42 Q N 120.602 - 43 R HN 7.838 - 43 R C 177.238 - 43 R CA 55.084 - 43 R CB 31.873 - 43 R N 116.318 - 44 F HN 8.901 - 44 F C 172.500 - 44 F CA 55.702 - 44 F CB 43.325 - 44 F N 119.119 - 45 P C 177.748 - 45 P CA 62.994 - 45 P CB 32.474 - 46 L HN 8.927 - 46 L C 181.532 - 46 L CA 58.463 - 46 L CB 44.746 - 46 L N 125.277 - 47 T HN 10.643 - 47 T CA 63.076 - 47 T CB 69.401 - 47 T N 116.731 - 48 S C 176.723 - 48 S CA 63.725 - 49 T HN 8.182 - 49 T C 176.275 - 49 T CA 65.013 - 49 T CB 69.715 - 49 T N 114.113 - 50 F HN 8.312 - 50 F C 176.934 - 50 F CA 59.191 - 50 F CB 38.566 - 50 F N 117.238 - 51 K HN 6.723 - 51 K C 175.016 - 51 K CA 61.838 - 51 K CB 30.621 - 51 K N 123.185 - 52 T HN 6.557 - 52 T C 175.551 - 52 T CA 65.313 - 52 T CB 69.747 - 52 T N 112.244 - 53 I HN 7.430 - 53 I C 177.192 - 53 I CA 64.103 - 53 I CB 38.652 - 53 I N 117.421 - 54 A HN 7.301 - 54 A C 177.740 - 54 A CA 55.522 - 54 A CB 17.304 - 54 A N 119.964 - 55 c HN 7.863 - 55 c C 175.540 - 55 c CA 61.652 - 55 c CB 41.607 - 55 c N 112.813 - 56 A HN 8.316 - 56 A C 178.700 - 56 A CA 55.561 - 56 A CB 16.367 - 56 A N 123.915 - 57 K HN 7.966 - 57 K C 177.185 - 57 K CA 59.756 - 57 K CB 31.291 - 57 K N 117.519 - 58 L HN 7.532 - 58 L C 177.348 - 58 L CA 59.023 - 58 L CB 40.933 - 58 L N 119.542 - 59 L HN 7.308 - 59 L C 178.144 - 59 L CA 57.473 - 59 L CB 40.527 - 59 L N 115.718 - 60 Y HN 8.643 - 60 Y C 177.953 - 60 Y CA 62.040 - 60 Y CB 39.456 - 60 Y N 122.983 - 61 D HN 9.466 - 61 D C 179.981 - 61 D CA 57.255 - 61 D CB 39.457 - 61 D N 121.831 - 62 A HN 8.490 - 62 A C 182.376 - 62 A CA 54.938 - 62 A CB 18.057 - 62 A N 126.253 - 63 E HN 8.351 - 63 E C 179.130 - 63 E CA 59.911 - 63 E CB 29.161 - 63 E N 122.771 - 67 V HN 6.995 - 67 V C 172.574 - 67 V CA 59.755 - 67 V CB 35.583 - 67 V N 115.205 - 68 N HN 8.763 - 68 N CA 48.876 - 68 N CB 39.258 - 68 N N 123.577 - 69 P C 174.562 - 69 P CA 64.543 - 69 P CB 32.122 - 73 V HN 8.875 - 73 V C 174.499 - 73 V CA 60.609 - 73 V CB 35.269 - 73 V N 119.458 - 74 E HN 8.357 - 74 E C 176.285 - 74 E CA 55.744 - 74 E CB 30.562 - 74 E N 124.803 - 79 D HN 7.527 - 79 D C 176.009 - 79 D CA 54.993 - 79 D CB 41.559 - 79 D N 115.694 - 80 L HN 7.107 - 80 L C 177.887 - 80 L CA 55.912 - 80 L CB 42.008 - 80 L N 117.329 - 81 V HN 7.873 - 81 V C 176.558 - 81 V CA 59.337 - 81 V CB 34.507 - 81 V N 120.002 - 82 T HN 8.202 - 82 T C 172.709 - 82 T CA 64.066 - 82 T CB 69.161 - 82 T N 120.211 - 83 Y HN 8.692 - 83 Y C 172.273 - 83 Y CA 60.474 - 83 Y CB 36.092 - 83 Y N 123.435 - 84 S HN 8.477 - 84 S CA 55.211 - 84 S CB 64.706 - 84 S N 118.326 - 85 P C 178.030 - 85 P CA 64.065 - 85 P CB 32.405 - 86 V HN 8.690 - 86 V C 178.644 - 86 V CA 64.630 - 86 V CB 33.250 - 86 V N 119.233 - 87 I HN 9.530 - 87 I C 178.674 - 87 I CA 61.734 - 87 I CB 34.904 - 87 I N 121.859 - 88 E HN 8.391 - 88 E C 177.333 - 88 E CA 58.866 - 88 E CB 28.219 - 88 E N 116.784 - 89 K HN 6.939 - 89 K C 177.067 - 89 K CA 56.343 - 89 K CB 32.573 - 89 K N 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0.865798056415 T -107 0.867973058973 T -108 0.885403438043 S -109 0.919294634669 D -110 0.925721731772 N -111 0.925980080669 T -112 0.912554254689 A -113 0.910303254584 A -114 0.908431067272 N -115 0.90820664202 I -116 0.900944198714 I -117 0.890540536686 L -118 0.880272869979 S -119 0.861773906337 A -120 0.852856272258 V -121 0.844818447631 G -122 0.853606437303 G -123 0.862071968928 P -124 0.877279623131 K -125 0.89380526583 G -126 0.911577975307 V -127 0.92006775964 T -128 0.91190514576 D -129 0.888376024169 F -130 0.881715241145 L -131 0.878354122208 R -132 0.866067587836 Q -133 0.816479081756 I -134 0.742824055236 G -135 0.708740792771 D -136 0.734758993316 K -137 0.816214925173 E -138 0.895154427425 T -139 0.925072530329 R -140 0.931681765214 L -141 0.933312701871 D -142 0.932053589099 R -143 0.914580972984 I -144 0.902721904251 E -145 0.882902157283 P -146 0.883764103259 D -147 0.877564018757 L -148 0.877698539438 N -149 0.861596358099 E -150 0.808642693684 G -151 0.767909408811 K -152 0.761713472869 L -153 0.787701072521 G -154 0.794554115724 D -155 0.79777876599 L -156 0.824942199427 R -157 0.87844351295 D -158 0.903255956835 T -159 0.890450486305 T -160 0.877426215709 T -161 0.870036797304 P -162 0.863918216267 K -163 0.857917469241 A -164 0.856618267661 I -165 0.878559710652 A -166 0.895937010303 S -167 0.909312526695 T -168 0.907728456794 L -169 0.900921865778 N -170 0.878716581185 K -171 0.833422375172 F -172 0.781648682787 L -173 0.731587542891 F -174 0.727190446291 G -175 0.767583935294 S -176 0.836374845973 A -177 0.886255357826 L -178 0.893690356882 S -179 0.895482656244 E -180 0.895370867359 M -181 0.898016860956 N -182 0.900635319618 Q -183 0.8925549648 K -184 0.887069008748 K -185 0.885771549284 L -186 0.885599890807 E -187 0.892636469148 S -188 0.899225671019 W -189 0.918133097072 M -190 0.919564290159 V -191 0.90285460007 N -192 0.872479818608 N -193 0.846716875133 Q -194 0.837215194941 V -195 0.842857213368 T -196 0.857216154579 G -197 0.866550120657 N -198 0.877459220773 L -199 0.877505495545 L -200 0.883258241961 R -201 0.87459603834 S -202 0.870518360966 V -203 0.83582016552 L -204 0.801391500396 P -205 0.75092412232 A -206 0.756537273677 G -207 0.794743675623 W -208 0.868836075304 N -209 0.906348540289 I -210 0.906126121797 A -211 0.89906450507 D -212 0.89212533905 R -213 0.884666182753 S -214 0.866880667758 G -215 0.847687994277 A -216 0.831364622412 G -217 0.816050860962 G -218 0.804466431799 F -219 0.801642925136 G -220 0.815945816255 A -221 0.84918223653 R -222 0.880172631439 S -223 0.912016758516 I -224 0.919108185256 T -225 0.927755393212 A -226 0.916674949548 V -227 0.910578809188 V -228 0.892721792815 W -229 0.880701316669 S -232 0.829902770458 Q -233 0.811478453682 A -234 0.810324198484 P -235 0.841813839819 I -236 0.863748284858 I -237 0.884803605038 V -238 0.885705025916 S -239 0.885581165202 I -240 0.886628472989 Y -241 0.88563630713 L -242 0.889024862679 A -243 0.86139280223 Q -244 0.791601590707 T -245 0.71030744958 Q -246 0.695705724922 A -247 0.750306791138 S -248 0.851505290118 M -249 0.91098428837 E -250 0.916579949464 E -251 0.911238344068 R -252 0.902857357515 N -253 0.904431390864 D -254 0.902497721518 A -255 0.907991360917 I -256 0.907606169284 V -257 0.900775566756 K -258 0.89050274123 I -259 0.885578890129 G -260 0.897184339299 H -261 0.907596469254 S -262 0.918444794109 I -263 0.919937064303 F -264 0.922228691547 D -265 0.910893419878 V -266 0.895641768395 Y -269 0.699150856146 Q -270 0.641791534892 S -271 0.61859218576 R - -pH -6.65 diff --git a/train_model/shifts/6843.tab b/train_model/shifts/6843.tab deleted file mode 100644 index 4c7d01c..0000000 --- a/train_model/shifts/6843.tab +++ /dev/null @@ -1,698 +0,0 @@ -REMARK 45 E HN 8.110 44.910 26.325 -REMARK 45 E HA 4.000 44.910 26.325 -REMARK 45 E C 179.300 44.910 26.325 -REMARK 45 E CA 59.200 44.910 26.325 -REMARK 45 E CB 29.260 44.910 26.325 -REMARK 45 E CG 36.090 44.910 26.325 -REMARK 45 E N 120.265 44.910 26.325 -REMARK 46 I HN 7.890 45.420 26.325 -REMARK 46 I HA 3.810 45.420 26.325 -REMARK 46 I C 179.040 45.420 26.325 -REMARK 46 I CA 64.250 45.420 26.325 -REMARK 46 I CB 37.380 45.420 26.325 -REMARK 46 I N 121.405 45.420 26.325 -REMARK 47 V HN 7.600 46.863 26.325 -REMARK 47 V HA 3.690 46.863 26.325 -REMARK 47 V C 178.540 46.863 26.325 -REMARK 47 V CA 66.760 46.863 26.325 -REMARK 47 V CB 31.660 46.863 26.325 -REMARK 47 V N 120.515 46.863 26.325 -REMARK 48 C HN 8.390 51.890 26.325 -REMARK 48 C HA 4.050 51.890 26.325 -REMARK 48 C CA 62.550 51.890 26.325 -REMARK 48 C CB 26.610 51.890 26.325 -REMARK 48 C N 118.205 51.890 26.325 -REMARK 49 A HN 7.430 53.917 26.325 -REMARK 49 A HA 4.230 53.917 26.325 -REMARK 49 A C 178.560 53.917 26.325 -REMARK 49 A CA 52.630 53.917 26.325 -REMARK 49 A CB 18.680 53.917 26.325 -REMARK 49 A N 118.765 53.917 26.325 -REMARK 50 C HN 7.560 54.647 26.325 -REMARK 50 C HA 4.690 54.647 26.325 -REMARK 50 C CA 58.180 54.647 26.325 -REMARK 50 C CB 27.160 54.647 26.325 -REMARK 50 C N 120.695 54.647 26.325 -REMARK 51 P HA 4.460 57.387 26.325 -REMARK 51 P C 177.320 57.387 26.325 -REMARK 51 P CA 65.340 57.387 26.325 -REMARK 51 P CB 32.980 57.387 26.325 -REMARK 51 P CG 27.510 57.387 26.325 -REMARK 52 T HN 7.270 56.327 26.325 -REMARK 52 T HA 4.950 56.327 26.325 -REMARK 52 T C 174.440 56.327 26.325 -REMARK 52 T CA 58.980 56.327 26.325 -REMARK 52 T CB 72.530 56.327 26.325 -REMARK 52 T N 106.455 56.327 26.325 -REMARK 53 Q HN 9.360 52.707 26.325 -REMARK 53 Q HA 4.740 52.707 26.325 -REMARK 53 Q CA 60.410 52.707 26.325 -REMARK 53 Q CB 25.700 52.707 26.325 -REMARK 53 Q N 121.115 52.707 26.325 -REMARK 54 P HA 4.320 47.280 26.325 -REMARK 54 P C 178.690 47.280 26.325 -REMARK 54 P CA 66.220 47.280 26.325 -REMARK 54 P CB 31.120 47.280 26.325 -REMARK 54 P CG 28.440 47.280 26.325 - -DATA SEQUENCE GAMESHPHIQ LLKSNRELLV THIRNTQCLV DNLLKNDYFS AEDAEIVCAC -DATA SEQUENCE PTQPDKVRKI LDLVQSKGEE VSEFFLYLLQ QLADAYVDLR PWLLEIGFSP -DATA SEQUENCE SLLTQSKVVV NTDPVSRYTQ QLRHHLG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 G C 175.980 - 2 A HN 7.900 - 2 A HA 4.360 - 2 A C 177.910 - 2 A CA 52.500 - 2 A CB 19.290 - 2 A N 121.145 - 3 M HN 8.510 - 3 M HA 4.450 - 3 M C 176.240 - 3 M CA 55.490 - 3 M CB 32.540 - 3 M CG 32.050 - 3 M N 119.735 - 4 E HN 8.350 - 4 E HA 4.270 - 4 E C 176.130 - 4 E CA 56.320 - 4 E CB 29.550 - 4 E CG 36.280 - 4 E N 122.235 - 5 S HN 8.200 - 5 S HA 4.360 - 5 S C 173.720 - 5 S CA 58.200 - 5 S CB 63.580 - 5 S N 117.395 - 6 H HN 8.510 - 6 H HA 4.730 - 6 H CA 53.560 - 6 H CB 29.930 - 6 H N 121.295 - 7 P HA 4.240 - 7 P C 179.620 - 7 P CA 64.860 - 7 P CB 32.020 - 7 P CG 27.160 - 8 H HN 10.750 - 8 H HA 4.270 - 8 H C 177.610 - 8 H CA 62.290 - 8 H CB 27.300 - 8 H N 122.645 - 9 I HN 8.770 - 9 I HA 3.670 - 9 I C 178.570 - 9 I CA 66.020 - 9 I CB 37.980 - 9 I N 122.455 - 10 Q HN 7.960 - 10 Q HA 4.050 - 10 Q C 178.910 - 10 Q CA 58.390 - 10 Q CB 27.890 - 10 Q CG 33.700 - 10 Q N 116.985 - 11 L HN 8.030 - 11 L HA 4.120 - 11 L C 180.060 - 11 L CA 58.130 - 11 L CB 43.070 - 11 L CG 24.190 - 11 L N 121.555 - 12 L HN 7.760 - 12 L HA 4.020 - 12 L C 179.410 - 12 L CA 58.010 - 12 L CB 41.140 - 12 L CG 26.560 - 12 L N 119.695 - 13 K HN 8.300 - 13 K HA 4.070 - 13 K C 180.260 - 13 K CA 59.650 - 13 K CB 33.000 - 13 K CG 25.490 - 13 K N 119.265 - 14 S HN 8.600 - 14 S HA 4.370 - 14 S C 174.920 - 14 S CA 60.650 - 14 S CB 63.620 - 14 S N 113.275 - 15 N HN 7.390 - 15 N HA 5.180 - 15 N C 173.640 - 15 N CA 52.920 - 15 N CB 39.800 - 15 N N 117.565 - 16 R HN 7.010 - 16 R HA 3.710 - 16 R C 176.630 - 16 R CA 60.560 - 16 R CB 31.260 - 16 R CG 27.750 - 16 R N 120.905 - 17 E HN 8.480 - 17 E HA 3.950 - 17 E C 179.010 - 17 E CA 58.940 - 17 E CB 28.180 - 17 E CG 36.380 - 17 E N 115.045 - 18 L HN 7.570 - 18 L HA 3.960 - 18 L C 178.540 - 18 L CA 57.910 - 18 L CB 41.820 - 18 L CG 27.040 - 18 L N 123.485 - 19 L HN 7.590 - 19 L HA 3.770 - 19 L C 178.120 - 19 L CA 58.140 - 19 L CB 41.010 - 19 L CG 26.680 - 19 L N 119.265 - 20 V HN 8.380 - 20 V HA 3.470 - 20 V C 176.870 - 20 V CA 65.860 - 20 V CB 31.660 - 20 V N 118.325 - 21 T HN 7.610 - 21 T HA 3.900 - 21 T C 175.840 - 21 T CA 65.150 - 21 T CB 69.440 - 21 T N 111.355 - 22 H HN 7.450 - 22 H HA 4.850 - 22 H C 175.680 - 22 H CA 57.690 - 22 H CB 31.950 - 22 H N 115.775 - 23 I HN 7.950 - 23 I HA 4.430 - 23 I C 174.330 - 23 I CA 62.670 - 23 I CB 36.520 - 23 I N 121.555 - 24 R HN 8.220 - 24 R HA 4.290 - 24 R C 175.710 - 24 R CA 55.820 - 24 R CB 30.770 - 24 R CG 26.920 - 24 R N 125.415 - 25 N HN 8.180 - 25 N HA 4.700 - 25 N C 175.510 - 25 N CA 57.430 - 25 N CB 38.550 - 25 N N 121.335 - 26 T HN 7.980 - 26 T HA 4.080 - 26 T CA 61.320 - 26 T CB 70.010 - 26 T N 116.295 - 27 Q HN 7.800 - 27 Q HA 3.890 - 27 Q CA 59.390 - 27 Q CB 27.990 - 27 Q CG 33.220 - 28 C HN 8.570 - 28 C HA 4.340 - 28 C C 177.830 - 28 C CA 60.580 - 28 C CB 26.690 - 28 C N 116.385 - 29 L HN 7.160 - 29 L HA 4.080 - 29 L C 177.800 - 29 L CA 57.620 - 29 L CB 41.630 - 29 L CG 25.920 - 29 L N 120.365 - 30 V HN 7.950 - 30 V HA 3.250 - 30 V C 177.560 - 30 V CA 67.310 - 30 V CB 31.550 - 30 V N 119.705 - 31 D HN 8.880 - 31 D HA 4.450 - 31 D C 179.460 - 31 D CA 57.820 - 31 D CB 40.420 - 31 D N 118.955 - 32 N HN 7.610 - 32 N HA 4.560 - 32 N C 178.040 - 32 N CA 57.040 - 32 N CB 41.400 - 32 N N 117.235 - 33 L HN 8.540 - 33 L HA 4.190 - 33 L C 179.460 - 33 L CA 59.120 - 33 L CB 41.200 - 33 L CG 27.270 - 33 L N 124.095 - 34 L HN 8.930 - 34 L HA 4.560 - 34 L C 181.050 - 34 L CA 57.690 - 34 L CB 43.060 - 34 L CG 27.100 - 34 L N 123.245 - 35 K HN 8.240 - 35 K HA 4.120 - 35 K C 176.900 - 35 K CA 59.200 - 35 K CB 32.410 - 35 K CG 25.130 - 35 K N 120.125 - 36 N HN 7.020 - 36 N HA 4.550 - 36 N C 171.710 - 36 N CA 53.440 - 36 N CB 40.620 - 36 N N 113.645 - 37 D HN 7.990 - 37 D HA 4.340 - 37 D C 174.940 - 37 D CA 56.100 - 37 D CB 38.920 - 37 D N 114.065 - 38 Y HN 7.870 - 38 Y HA 4.820 - 38 Y C 176.350 - 38 Y CA 57.530 - 38 Y CB 39.480 - 38 Y N 116.205 - 39 F HN 7.390 - 39 F HA 5.440 - 39 F C 174.870 - 39 F CA 52.870 - 39 F CB 41.480 - 39 F N 117.985 - 40 S HN 9.590 - 40 S HA 4.420 - 40 S C 175.400 - 40 S CA 55.670 - 40 S CB 66.630 - 40 S N 117.775 - 41 A HN 8.990 - 41 A HA 4.050 - 41 A C 180.420 - 41 A CA 55.120 - 41 A CB 17.660 - 41 A N 123.525 - 42 E HN 8.340 - 42 E HA 3.990 - 42 E C 178.560 - 42 E CA 59.750 - 42 E CB 29.000 - 42 E CG 36.960 - 42 E N 118.695 - 43 D HN 7.560 - 43 D HA 4.040 - 43 D C 177.590 - 43 D CA 57.060 - 43 D CB 40.280 - 43 D N 121.405 - 44 A HN 7.780 - 44 A HA 3.990 - 44 A C 177.090 - 44 A CA 55.180 - 44 A CB 18.390 - 44 A N 119.195 - 55 D HN 7.130 - 55 D HA 4.440 - 55 D C 179.130 - 55 D CA 57.380 - 55 D CB 41.340 - 55 D N 114.495 - 56 K HN 8.260 - 56 K HA 4.130 - 56 K C 178.380 - 56 K CA 60.650 - 56 K CB 33.650 - 56 K CG 25.150 - 56 K N 122.245 - 57 V HN 8.460 - 57 V HA 3.400 - 57 V C 177.700 - 57 V CA 67.400 - 57 V CB 31.280 - 57 V N 118.625 - 58 R HN 8.210 - 58 R HA 3.550 - 58 R C 177.220 - 58 R CA 60.870 - 58 R CB 30.400 - 58 R CG 26.440 - 58 R N 118.175 - 59 K HN 7.860 - 59 K HA 4.160 - 59 K C 178.490 - 59 K CA 56.850 - 59 K CB 30.720 - 59 K CG 24.420 - 59 K N 117.705 - 60 I HN 8.710 - 60 I HA 3.620 - 60 I C 177.270 - 60 I CA 66.410 - 60 I CB 38.170 - 60 I N 119.895 - 61 L HN 8.480 - 61 L HA 3.540 - 61 L C 178.620 - 61 L CA 57.740 - 61 L CB 40.580 - 61 L CG 26.800 - 61 L N 118.895 - 62 D HN 8.300 - 62 D HA 4.230 - 62 D C 179.920 - 62 D CA 57.350 - 62 D CB 39.920 - 62 D N 120.515 - 63 L HN 8.550 - 63 L HA 4.000 - 63 L C 180.100 - 63 L CA 57.580 - 63 L CB 43.040 - 63 L CG 26.450 - 63 L N 122.125 - 64 V HN 9.070 - 64 V HA 3.460 - 64 V C 177.370 - 64 V CA 67.210 - 64 V CB 31.560 - 64 V N 120.405 - 65 Q HN 8.300 - 65 Q HA 3.830 - 65 Q C 179.170 - 65 Q CA 58.690 - 65 Q CB 28.690 - 65 Q CG 35.240 - 65 Q N 116.065 - 66 S HN 7.740 - 66 S HA 4.250 - 66 S C 175.730 - 66 S CA 60.730 - 66 S CB 63.080 - 66 S N 114.095 - 67 K HN 7.820 - 67 K HA 4.270 - 67 K C 178.190 - 67 K CA 57.240 - 67 K CB 33.070 - 67 K CG 26.440 - 67 K N 122.235 - 68 G HN 7.540 - 68 G HA2 4.710 - 68 G HA3 3.780 - 68 G C 174.660 - 68 G CA 44.560 - 68 G N 106.615 - 69 E HN 8.970 - 69 E HA 4.340 - 69 E C 177.830 - 69 E CA 59.060 - 69 E CB 30.300 - 69 E CG 34.900 - 69 E N 124.255 - 70 E HN 8.690 - 70 E HA 4.150 - 70 E C 179.340 - 70 E CA 59.390 - 70 E CB 28.850 - 70 E CG 36.140 - 70 E N 120.595 - 71 V HN 7.380 - 71 V HA 3.220 - 71 V C 178.120 - 71 V CA 65.510 - 71 V CB 30.150 - 71 V N 119.305 - 72 S HN 8.080 - 72 S HA 3.980 - 72 S C 174.990 - 72 S CA 63.450 - 72 S CB 62.590 - 72 S N 118.325 - 73 E HN 8.410 - 73 E HA 3.570 - 73 E C 177.940 - 73 E CA 60.460 - 73 E CB 29.100 - 73 E CG 33.790 - 73 E N 122.625 - 74 F HN 7.970 - 74 F HA 4.240 - 74 F C 176.640 - 74 F CA 61.160 - 74 F CB 38.560 - 74 F N 119.125 - 75 F HN 8.860 - 75 F HA 3.770 - 75 F C 176.370 - 75 F CA 62.030 - 75 F CB 39.980 - 75 F N 120.045 - 76 L HN 7.400 - 76 L HA 4.290 - 76 L C 177.410 - 76 L CA 57.760 - 76 L CB 41.420 - 76 L CG 31.920 - 76 L N 118.015 - 77 Y HN 7.930 - 77 Y HA 4.170 - 77 Y C 177.030 - 77 Y CA 60.240 - 77 Y CB 38.370 - 77 Y N 120.885 - 78 L HN 8.200 - 78 L HA 3.340 - 78 L C 178.070 - 78 L CA 57.570 - 78 L CB 41.000 - 78 L CG 32.360 - 78 L N 120.675 - 79 L HN 7.090 - 79 L HA 3.590 - 79 L C 177.980 - 79 L CA 56.970 - 79 L CB 40.920 - 79 L CG 26.900 - 79 L N 116.055 - 80 Q HN 7.680 - 80 Q HA 3.760 - 80 Q C 178.720 - 80 Q CA 58.340 - 80 Q CB 29.690 - 80 Q CG 34.530 - 80 Q N 116.415 - 81 Q HN 8.460 - 81 Q HA 3.860 - 81 Q C 178.070 - 81 Q CA 56.780 - 81 Q CB 29.490 - 81 Q CG 33.930 - 81 Q N 117.235 - 82 L HN 7.990 - 82 L HA 4.540 - 82 L C 177.060 - 82 L CA 53.560 - 82 L CB 39.720 - 82 L CG 26.900 - 82 L N 122.705 - 83 A HN 7.140 - 83 A HA 3.950 - 83 A C 178.120 - 83 A CA 54.830 - 83 A CB 19.110 - 83 A N 122.135 - 84 D HN 8.250 - 84 D HA 4.410 - 84 D C 177.240 - 84 D CA 55.730 - 84 D CB 40.220 - 84 D N 115.825 - 85 A HN 7.830 - 85 A HA 4.110 - 85 A C 178.750 - 85 A CA 53.060 - 85 A CB 18.700 - 85 A N 121.455 - 86 Y HN 7.610 - 86 Y HA 5.160 - 86 Y C 177.540 - 86 Y CA 55.850 - 86 Y CB 37.560 - 86 Y N 117.865 - 87 V HN 7.530 - 87 V HA 4.350 - 87 V CA 65.070 - 87 V CB 31.370 - 87 V N 122.175 - 88 D HN 8.570 - 88 D HA 4.590 - 88 D CA 55.660 - 88 D CB 40.550 - 88 D N 119.975 - 91 P HA 4.290 - 91 P C 179.090 - 91 P CA 66.250 - 91 P CB 30.550 - 91 P CG 26.710 - 92 W HN 7.440 - 92 W HA 4.370 - 92 W C 176.920 - 92 W CA 60.780 - 92 W CB 27.610 - 92 W N 120.675 - 93 L HN 8.120 - 93 L HA 3.440 - 93 L C 179.750 - 93 L CA 57.300 - 93 L CB 42.020 - 93 L CG 28.360 - 93 L N 118.175 - 94 L HN 7.750 - 94 L HA 4.160 - 94 L C 179.790 - 94 L CA 57.110 - 94 L CB 41.730 - 94 L N 118.015 - 95 E HN 8.010 - 95 E HA 4.000 - 95 E C 178.880 - 95 E CA 58.690 - 95 E CB 29.570 - 95 E CG 36.030 - 95 E N 122.905 - 96 I HN 7.710 - 96 I HA 4.060 - 96 I C 176.900 - 96 I CA 62.030 - 96 I CB 37.400 - 96 I N 112.035 - 97 G HN 7.630 - 97 G HA2 3.850 - 97 G HA3 3.770 - 97 G C 174.430 - 97 G CA 45.900 - 97 G N 110.675 - 98 F HN 7.580 - 98 F HA 4.400 - 98 F C 174.970 - 98 F CA 58.420 - 98 F CB 39.610 - 98 F N 119.915 - 99 S HN 8.300 - 99 S CA 54.680 - 99 S CB 63.580 - 99 S N 123.325 - -S2 -1 0.0617421670182 G -2 0.0910050483028 A -3 0.142700684014 M -4 0.259203229211 E -5 0.413021321814 S -6 0.63760595015 H -7 0.823396248579 P -8 0.91288282426 H -9 0.915947426508 I -10 0.903218319089 Q -11 0.886693869537 L -12 0.871543417977 L -13 0.857154988802 K -14 0.844725732465 S -15 0.855485700363 N -16 0.871058749204 R -17 0.885921571455 E -18 0.879405984667 L -19 0.877378962904 L -20 0.873377083317 V -21 0.868437764175 T -22 0.826822639328 H -23 0.784256169285 I -24 0.750954247042 R -25 0.776796380201 N -26 0.817599056783 T -27 0.865406118672 Q -28 0.878071862331 C -29 0.892438961985 L -30 0.906822306154 V -31 0.913161944594 D -32 0.903260629448 N -33 0.878390031295 L -34 0.860522265522 L -35 0.845902385137 K -36 0.844040853655 N -37 0.854490016197 D -38 0.869782915379 Y -39 0.890139428001 F -40 0.887253786744 S -41 0.894613944966 A -42 0.893659581904 E -43 0.897842191029 D -44 0.876649256621 A -55 0.92708957475 D -56 0.915956234825 K -57 0.906931056908 V -58 0.899037705135 R -59 0.890617981665 K -60 0.897562493277 I -61 0.903172069813 L -62 0.912724340449 D -63 0.90650686308 L -64 0.9017494719 V -65 0.878658037388 Q -66 0.835296566037 S -67 0.805411052479 K -68 0.81119321206 G -69 0.850364975921 E -70 0.886874486549 E -71 0.903858122599 V -72 0.903877003802 S -73 0.902836234085 E -74 0.88934234329 F -75 0.875571810438 F -76 0.85696548907 L -77 0.85353293586 Y -78 0.865425769589 L -79 0.876332300232 L -80 0.869623807539 Q -81 0.840075682809 Q -82 0.825825748049 L -83 0.8203630305 A -84 0.83508649637 D -85 0.835594468437 A -86 0.847083791632 Y -87 0.847157602049 V -88 0.855228360045 D -91 0.865100031929 P -92 0.867806477713 W -93 0.873984956133 L -94 0.85603440589 L -95 0.824557322449 E -96 0.752730182843 I -97 0.718046291841 G -98 0.711208713433 F -99 0.733023847223 S - -pH -7.00 diff --git a/train_model/shifts/6868.tab b/train_model/shifts/6868.tab deleted file mode 100644 index b1b30c3..0000000 --- a/train_model/shifts/6868.tab +++ /dev/null @@ -1,746 +0,0 @@ -REMARK 119 Q N 105.950 44.927 25.533 -REMARK 119 Q HN 7.419 44.927 25.533 -REMARK 119 Q CA 57.847 44.927 25.533 -REMARK 119 Q HA 4.130 44.927 25.533 -REMARK 119 Q CB 25.037 44.927 25.533 -REMARK 119 Q CG 35.207 44.927 25.533 -REMARK 119 Q C 173.954 44.927 25.533 - -DATA SEQUENCE MGTSHHHHHH SSGRENLYFQ GHMATLLQLH FAFNGPFGDA MAEQLKPLAE -DATA SEQUENCE SINQEPGFLW KVWTESEKNH EAGGIYLFTD EKSALAYLEK HTARLKNLGV -DATA SEQUENCE EEVVAKVFDV NEPLSQINQA KLA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 23 M CA 55.005 - 23 M HA 4.829 - 23 M CB 33.848 - 23 M CG 32.280 - 23 M C 174.848 - 24 A N 124.398 - 24 A HN 8.323 - 24 A CA 53.147 - 24 A HA 4.409 - 24 A CB 18.167 - 24 A C 176.159 - 25 T N 116.798 - 25 T HN 8.328 - 25 T CA 61.766 - 25 T HA 4.940 - 25 T CB 72.297 - 25 T C 171.171 - 26 L N 129.992 - 26 L HN 9.409 - 26 L CA 52.697 - 26 L HA 5.532 - 26 L CB 46.121 - 26 L CG 25.767 - 26 L C 174.885 - 27 L N 126.255 - 27 L HN 9.378 - 27 L CA 52.947 - 27 L HA 5.330 - 27 L CB 45.600 - 27 L CG 27.430 - 27 L C 173.747 - 28 Q N 127.355 - 28 Q HN 9.150 - 28 Q CA 53.437 - 28 Q HA 5.305 - 28 Q CB 32.373 - 28 Q CG 33.363 - 28 Q C 173.636 - 29 L N 126.470 - 29 L HN 9.014 - 29 L CA 54.549 - 29 L HA 5.880 - 29 L CB 47.089 - 29 L CG 28.642 - 29 L C 176.915 - 30 H N 118.039 - 30 H HN 8.918 - 30 H CA 57.358 - 30 H HA 5.150 - 30 H CB 33.492 - 30 H C 172.829 - 31 F N 114.469 - 31 F HN 8.666 - 31 F CA 54.907 - 31 F HA 5.761 - 31 F CB 40.701 - 31 F C 174.682 - 32 A N 122.800 - 32 A HN 9.018 - 32 A CA 52.457 - 32 A HA 5.067 - 32 A CB 19.137 - 32 A C 178.328 - 33 F N 123.733 - 33 F HN 8.772 - 33 F CA 59.807 - 33 F HA 3.343 - 33 F CB 40.698 - 33 F C 174.565 - 34 N N 121.405 - 34 N HN 8.244 - 34 N CA 53.547 - 34 N HA 4.970 - 34 N CB 39.645 - 34 N C 174.669 - 35 G N 106.434 - 35 G HN 5.270 - 35 G CA 45.097 - 35 G HA2 4.120 - 35 G HA3 3.943 - 36 P CA 61.766 - 36 P HA 4.493 - 36 P CB 35.059 - 36 P CG 26.495 - 36 P C 173.040 - 37 F N 114.697 - 37 F HN 8.369 - 37 F CA 57.847 - 37 F HA 4.491 - 37 F CB 43.147 - 37 F C 177.810 - 38 G N 114.056 - 38 G HN 11.215 - 38 G CA 46.584 - 38 G HA2 3.622 - 38 G HA3 4.120 - 38 G C 177.207 - 39 D N 128.013 - 39 D HN 9.123 - 39 D CA 57.357 - 39 D HA 4.449 - 39 D CB 39.721 - 39 D C 178.323 - 40 A N 122.228 - 40 A HN 8.226 - 40 A CA 54.417 - 40 A HA 4.394 - 40 A CB 18.656 - 40 A C 180.269 - 41 M N 121.118 - 41 M HN 6.929 - 41 M CA 58.824 - 41 M HA 3.768 - 41 M CB 33.353 - 41 M CG 33.855 - 41 M C 177.427 - 42 A N 119.798 - 42 A HN 7.940 - 42 A CA 53.927 - 42 A HA 3.728 - 42 A CB 17.667 - 42 A C 178.440 - 43 E N 114.803 - 43 E HN 7.670 - 43 E CA 58.867 - 43 E HA 4.090 - 43 E CB 29.917 - 43 E CG 29.917 - 43 E C 178.600 - 44 Q N 116.288 - 44 Q HN 7.813 - 44 Q CA 58.827 - 44 Q HA 4.242 - 44 Q CB 29.917 - 44 Q CG 34.242 - 44 Q C 178.270 - 45 L N 114.100 - 45 L HN 8.367 - 45 L CA 54.422 - 45 L HA 4.824 - 45 L CB 40.211 - 45 L CG 26.835 - 45 L C 176.447 - 46 K N 122.768 - 46 K HN 7.120 - 46 K CA 61.766 - 46 K HA 3.865 - 46 K CB 28.447 - 46 K CG 25.515 - 47 P CA 65.685 - 47 P HA 4.502 - 47 P CB 30.895 - 47 P CG 29.434 - 47 P C 178.491 - 48 L N 120.203 - 48 L HN 7.263 - 48 L CA 57.997 - 48 L HA 4.385 - 48 L CB 41.187 - 48 L CG 27.964 - 48 L C 179.699 - 49 A N 123.260 - 49 A HN 8.563 - 49 A CA 55.888 - 49 A HA 4.643 - 49 A CB 18.656 - 49 A C 180.539 - 50 E N 117.349 - 50 E HN 8.656 - 50 E CA 59.797 - 50 E HA 3.931 - 50 E CB 28.944 - 50 E CG 37.129 - 50 E C 179.573 - 51 S N 114.703 - 51 S HN 7.815 - 51 S CA 61.766 - 51 S HA 4.165 - 51 S CB 63.236 - 51 S C 177.799 - 52 I N 126.923 - 52 I HN 8.167 - 52 I CA 64.697 - 52 I HA 3.770 - 52 I CB 37.757 - 52 I C 175.916 - 53 N N 111.428 - 53 N HN 6.610 - 53 N CA 54.907 - 53 N HA 4.627 - 53 N CB 38.659 - 53 N C 176.946 - 54 Q N 115.200 - 54 Q HN 7.336 - 54 Q CA 54.907 - 54 Q HA 4.570 - 54 Q CB 28.945 - 54 Q CG 34.297 - 54 Q C 176.726 - 55 E N 122.215 - 55 E HN 7.730 - 55 E CA 62.256 - 55 E HA 4.030 - 55 E CB 27.474 - 56 P CA 63.641 - 56 P HA 4.517 - 56 P CB 32.120 - 56 P CG 27.964 - 56 P C 178.022 - 57 G N 110.850 - 57 G HN 8.805 - 57 G CA 46.656 - 57 G HA2 4.114 - 57 G HA3 4.026 - 57 G C 173.433 - 58 F N 120.470 - 58 F HN 7.612 - 58 F CA 60.349 - 58 F HA 4.600 - 58 F CB 41.607 - 58 F C 174.988 - 59 L N 126.953 - 59 L HN 7.514 - 59 L CA 55.887 - 59 L HA 4.310 - 59 L CB 43.147 - 59 L CG 25.517 - 59 L C 175.208 - 60 W N 108.999 - 60 W HN 6.041 - 60 W CA 57.239 - 60 W HA 4.724 - 60 W CB 31.391 - 60 W C 175.132 - 61 K N 117.368 - 61 K HN 8.060 - 61 K CA 55.887 - 61 K HA 3.729 - 61 K CB 39.721 - 61 K CG 24.045 - 61 K C 175.197 - 62 V N 122.811 - 62 V HN 9.235 - 62 V CA 61.276 - 62 V HA 4.316 - 62 V CB 33.843 - 62 V C 175.854 - 63 W N 129.735 - 63 W HN 8.691 - 63 W CA 57.357 - 63 W HA 4.790 - 63 W CB 28.647 - 63 W C 175.066 - 64 T N 115.410 - 64 T HN 8.140 - 64 T CA 58.701 - 64 T HA 5.162 - 64 T CB 69.113 - 64 T C 175.240 - 65 E N 116.293 - 65 E HN 9.138 - 65 E CA 55.887 - 65 E HA 5.197 - 65 E CB 34.445 - 65 E CG 33.492 - 65 E C 174.765 - 66 S N 114.360 - 66 S HN 9.160 - 66 S CA 56.597 - 66 S HA 4.948 - 66 S CB 63.563 - 66 S C 174.721 - 67 E N 133.917 - 67 E HN 9.500 - 67 E CA 58.827 - 67 E HA 3.954 - 67 E CB 29.924 - 67 E CG 36.292 - 67 E C 179.301 - 68 K N 116.578 - 68 K HN 8.238 - 68 K CA 58.337 - 68 K HA 3.983 - 68 K CB 32.373 - 68 K CG 24.997 - 68 K C 180.642 - 69 N N 114.050 - 69 N HN 7.371 - 69 N CA 52.786 - 69 N HA 4.943 - 69 N CB 39.547 - 69 N C 174.565 - 70 H N 118.900 - 70 H HN 8.134 - 70 H CA 58.400 - 70 H HA 4.538 - 70 H CB 26.007 - 70 H C 173.657 - 71 E N 118.370 - 71 E HN 8.400 - 71 E CA 55.179 - 71 E HA 5.760 - 71 E CB 36.917 - 71 E CG 36.777 - 71 E C 174.549 - 72 A N 122.114 - 72 A HN 9.014 - 72 A CA 50.008 - 72 A HA 5.718 - 72 A CB 22.597 - 72 A C 172.896 - 73 G N 103.734 - 73 G HN 7.660 - 73 G CA 46.827 - 73 G HA2 4.067 - 73 G HA3 3.539 - 73 G C 174.376 - 74 G N 109.881 - 74 G HN 8.720 - 74 G CA 46.580 - 74 G HA2 4.388 - 74 G HA3 4.442 - 74 G C 176.470 - 75 I N 121.066 - 75 I HN 8.620 - 75 I CA 57.493 - 75 I HA 5.229 - 75 I CB 37.757 - 75 I C 175.410 - 76 Y N 118.700 - 76 Y HN 8.398 - 76 Y CA 53.927 - 76 Y HA 4.621 - 76 Y CB 39.557 - 76 Y C 175.048 - 77 L N 121.680 - 77 L HN 8.081 - 77 L CA 52.457 - 77 L HA 4.804 - 77 L CB 41.897 - 77 L CG 24.527 - 77 L C 174.218 - 78 F N 123.770 - 78 F HN 9.062 - 78 F CA 55.397 - 78 F HA 5.308 - 78 F CB 45.616 - 78 F C 176.756 - 79 T N 110.255 - 79 T HN 9.738 - 79 T CA 64.547 - 79 T HA 3.888 - 79 T CB 69.899 - 79 T C 174.041 - 80 D N 111.485 - 80 D HN 7.260 - 80 D CA 52.947 - 80 D HA 5.109 - 80 D CB 43.171 - 80 D C 169.848 - 81 E N 121.720 - 81 E HN 8.608 - 81 E CA 59.313 - 81 E HA 3.942 - 81 E CB 30.906 - 81 E CG 37.129 - 81 E C 177.874 - 82 K N 119.861 - 82 K HN 8.260 - 82 K CA 60.347 - 82 K HA 3.957 - 82 K CB 32.277 - 82 K CG 25.005 - 82 K C 180.428 - 83 S N 117.256 - 83 S HN 8.480 - 83 S CA 62.314 - 83 S HA 4.194 - 83 S CB 62.273 - 83 S C 176.759 - 84 A N 126.000 - 84 A HN 7.248 - 84 A CA 54.515 - 84 A HA 2.240 - 84 A CB 18.657 - 84 A C 176.759 - 85 L N 116.790 - 85 L HN 8.485 - 85 L CA 57.467 - 85 L HA 3.920 - 85 L CB 41.187 - 85 L CG 25.305 - 85 L C 174.107 - 86 A N 123.169 - 86 A HN 8.022 - 86 A CA 55.314 - 86 A HA 4.130 - 86 A CB 18.165 - 86 A C 180.893 - 87 Y N 119.450 - 87 Y HN 7.400 - 87 Y CA 61.781 - 87 Y HA 4.086 - 87 Y CB 38.317 - 87 Y C 176.744 - 88 L N 120.125 - 88 L HN 8.448 - 88 L CA 57.847 - 88 L HA 3.650 - 88 L CB 41.187 - 88 L CG 25.517 - 88 L C 179.250 - 89 E N 120.068 - 89 E HN 7.833 - 89 E CA 60.052 - 89 E HA 3.913 - 89 E CB 29.873 - 89 E CG 35.917 - 89 E C 180.346 - 90 K N 120.203 - 90 K HN 7.246 - 90 K CA 58.347 - 90 K HA 3.990 - 90 K CB 32.277 - 90 K CG 25.005 - 90 K C 179.371 - 91 H N 120.971 - 91 H HN 9.380 - 91 H CA 58.312 - 91 H HA 4.210 - 91 H CB 34.822 - 91 H C 177.168 - 92 T N 114.020 - 92 T HN 8.407 - 92 T CA 68.127 - 92 T HA 4.130 - 92 T CB 67.440 - 92 T C 176.308 - 93 A N 121.958 - 93 A HN 6.813 - 93 A CA 54.907 - 93 A HA 4.130 - 93 A CB 17.667 - 93 A C 179.861 - 94 R N 118.527 - 94 R HN 7.500 - 94 R CA 59.094 - 94 R HA 4.070 - 94 R CB 30.140 - 94 R CG 26.495 - 94 R C 173.954 - 95 L N 121.060 - 95 L HN 8.327 - 95 L CA 57.869 - 95 L HA 3.767 - 95 L CB 40.608 - 95 L CG 26.160 - 95 L C 179.398 - 96 K N 120.180 - 96 K HN 7.659 - 96 K CA 58.827 - 96 K HA 4.243 - 96 K CB 31.067 - 96 K CG 23.792 - 96 K C 180.965 - 97 N N 118.178 - 97 N HN 7.669 - 97 N CA 55.397 - 97 N HA 4.575 - 97 N CB 38.347 - 97 N C 176.309 - 98 L N 119.430 - 98 L HN 7.605 - 98 L CA 54.907 - 98 L HA 4.517 - 98 L CB 42.171 - 98 L CG 24.045 - 98 L C 177.000 - 99 G N 107.020 - 99 G HN 7.736 - 99 G CA 45.616 - 99 G HA2 3.806 - 99 G HA3 4.360 - 99 G C 174.077 - 100 V N 122.498 - 100 V HN 7.720 - 100 V CA 62.614 - 100 V HA 4.168 - 100 V CB 30.903 - 100 V C 175.522 - 101 E N 125.900 - 101 E HN 8.540 - 101 E CA 57.357 - 101 E HA 4.294 - 101 E CB 31.067 - 101 E CG 36.829 - 101 E C 175.927 - 102 E N 117.250 - 102 E HN 7.699 - 102 E CA 55.397 - 102 E HA 4.566 - 102 E CB 31.996 - 102 E CG 35.917 - 102 E C 174.387 - 103 V N 121.784 - 103 V HN 8.523 - 103 V CA 61.270 - 103 V HA 4.510 - 103 V CB 33.847 - 103 V C 175.153 - 104 V N 128.928 - 104 V HN 8.884 - 104 V CA 62.797 - 104 V HA 4.095 - 104 V CB 30.903 - 104 V C 174.365 - 105 A N 129.250 - 105 A HN 8.436 - 105 A CA 50.987 - 105 A HA 5.687 - 105 A CB 22.575 - 105 A C 176.843 - 106 K N 121.097 - 106 K HN 8.894 - 106 K CA 52.457 - 106 K HA 4.417 - 106 K CB 35.802 - 106 K CG 23.065 - 106 K C 173.657 - 107 V N 121.000 - 107 V HN 7.935 - 107 V CA 60.786 - 107 V HA 4.813 - 107 V CB 33.957 - 107 V C 175.085 - 108 F N 124.475 - 108 F HN 9.351 - 108 F CA 56.867 - 108 F HA 4.988 - 108 F CB 45.168 - 108 F C 175.715 - 109 D N 119.100 - 109 D HN 8.732 - 109 D CA 54.908 - 109 D HA 5.124 - 109 D CB 42.171 - 109 D C 175.555 - 110 V N 119.000 - 110 V HN 7.828 - 110 V CA 61.152 - 110 V HA 4.691 - 110 V CB 33.352 - 110 V C 176.147 - 111 N N 125.454 - 111 N HN 8.508 - 111 N CA 53.438 - 111 N HA 4.970 - 111 N CB 39.143 - 111 N C 175.872 - 112 E N 133.022 - 112 E HN 9.623 - 112 E CA 62.379 - 112 E HA 3.922 - 112 E CB 26.984 - 113 P CA 66.167 - 113 P HA 4.318 - 113 P CB 32.367 - 113 P CG 28.642 - 113 P C 177.460 - 114 L N 114.200 - 114 L HN 7.335 - 114 L CA 57.357 - 114 L HA 3.753 - 114 L CB 38.602 - 114 L CG 25.005 - 114 L C 178.440 - 115 S N 114.803 - 115 S HN 7.696 - 115 S CA 62.256 - 115 S HA 5.030 - 115 S CB 62.247 - 115 S C 174.930 - 116 Q N 120.491 - 116 Q HN 8.670 - 116 Q CA 58.827 - 116 Q HA 4.568 - 116 Q CB 28.944 - 116 Q CG 34.297 - 116 Q C 181.046 - 117 I N 121.760 - 117 I HN 7.605 - 117 I CA 65.195 - 117 I HA 3.850 - 117 I CB 37.762 - 117 I C 178.951 - 118 N N 116.288 - 118 N HN 7.813 - 118 N CA 54.908 - 118 N HA 5.830 - 118 N CB 40.767 - 118 N C 172.970 - 120 A N 120.888 - 120 A HN 8.268 - 120 A CA 52.478 - 120 A HA 4.168 - 120 A CB 20.436 - 120 A C 176.462 - 121 K N 121.580 - 121 K HN 7.499 - 121 K CA 55.397 - 121 K HA 4.230 - 121 K CB 33.745 - 121 K CG 25.607 - 121 K C 175.354 - 122 L N 129.250 - 122 L HN 8.421 - 122 L CA 53.897 - 122 L HA 4.560 - 122 L CB 41.677 - 122 L CG 26.005 - 122 L C 174.973 - 123 A N 121.148 - 123 A HN 7.826 - 123 A CA 51.967 - 123 A HA 3.507 - 123 A CB 21.367 - -S2 -23 0.759986540568 M -24 0.799972182248 A -25 0.875186258765 T -26 0.922395318737 L -27 0.936494321381 L -28 0.930904908429 Q -29 0.920848795557 L -30 0.906690652674 H -31 0.904283354028 F -32 0.884732453699 A -33 0.868133474304 F -34 0.846723753932 N -35 0.847928750605 G -36 0.859246575455 P -37 0.878342012125 F -38 0.893738624489 G -39 0.901986846444 D -40 0.890719272765 A -41 0.885054628617 M -42 0.874863639726 A -43 0.875180604943 E -44 0.878534206739 Q -45 0.884458753674 L -46 0.894064521707 K -47 0.884446417876 P -48 0.886943999382 L -49 0.889577683097 A -50 0.898282676776 E -51 0.893440807654 S -52 0.87906167248 I -53 0.881071812364 N -54 0.873948031513 Q -55 0.868160236969 E -56 0.800527577505 P -57 0.767817420791 G -58 0.755621145431 F -59 0.795135969303 L -60 0.825490418235 W -61 0.826010128119 K -62 0.826317268849 V -63 0.831427624558 W -64 0.857336538942 T -65 0.880420563729 E -66 0.892544626808 S -67 0.896350634119 E -68 0.878254053733 K -69 0.86553010614 N -70 0.875326738807 H -71 0.89732505685 E -72 0.91155355753 A -73 0.892095938125 G -74 0.885764534326 G -75 0.887613753407 I -76 0.898272305721 Y -77 0.900390824959 L -78 0.900332967943 F -79 0.899783982103 T -80 0.903538459461 D -81 0.899958178531 E -82 0.908196065739 K -83 0.90965323571 S -84 0.915277354324 A -85 0.900090650728 L -86 0.888836735072 A -87 0.884821372186 Y -88 0.892870408285 L -89 0.90284944216 E -90 0.905828340573 K -91 0.908962269225 H -92 0.904344483296 T -93 0.896367793619 A -94 0.888036677687 R -95 0.879341260428 L -96 0.860923298188 K -97 0.810264524965 N -98 0.739058180119 L -99 0.665818116151 G -100 0.644111661401 V -101 0.666970092852 E -102 0.724517590458 E -103 0.782663148833 V -104 0.828063435738 V -105 0.869277636635 A -106 0.875713674835 K -107 0.860598674379 V -108 0.834385904073 F -109 0.808811234004 D -110 0.825285615609 V -111 0.85207692392 N -112 0.901122286318 E -113 0.900854435381 P -114 0.902183812479 L -115 0.894718478469 S -116 0.90393243142 Q -117 0.906182456978 I -118 0.898708403298 N -120 0.810314847885 A -121 0.754291249529 K -122 0.718765393069 L -123 0.69560748823 A - -pH -6.50 diff --git a/train_model/shifts/6874.tab b/train_model/shifts/6874.tab deleted file mode 100644 index f56cb3c..0000000 --- a/train_model/shifts/6874.tab +++ /dev/null @@ -1,360 +0,0 @@ -REMARK 54 A N 125.600 108.617 67.681 -REMARK 54 A HN 8.020 108.617 67.681 -REMARK 54 A CA 52.900 108.617 67.681 -REMARK 54 A HA 4.317 108.617 67.681 -REMARK 54 A CB 18.900 108.617 67.681 -REMARK 55 N N 117.200 116.287 67.681 -REMARK 55 N HN 8.090 116.287 67.681 -REMARK 55 N CA 52.900 116.287 67.681 -REMARK 55 N HA 4.757 116.287 67.681 -REMARK 55 N CB 39.000 116.287 67.681 - -DATA SEQUENCE MPNRSISPSA LQDLLRTLKS PSSPQQQQQV LNILKSNPQL MAAFIKQRTA -DATA SEQUENCE KYVANQPGMQ - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 P CA 62.400 - 2 P HA 4.787 - 2 P CB 34.600 - 2 P CG 24.600 - 3 N CA 53.500 - 3 N HA 4.827 - 3 N CB 39.000 - 4 R CA 55.900 - 4 R HA 4.497 - 4 R CB 30.700 - 4 R CG 27.200 - 5 S N 117.600 - 5 S HN 8.400 - 5 S CA 58.300 - 5 S HA 4.617 - 5 S CB 64.200 - 6 I N 123.500 - 6 I HN 8.460 - 6 I CA 60.900 - 6 I HA 4.147 - 6 I CB 39.300 - 7 S N 122.600 - 7 S HN 8.460 - 7 S CA 55.200 - 7 S HA 4.867 - 7 S CB 63.400 - 8 P CA 65.000 - 8 P HA 4.357 - 8 P CB 32.000 - 8 P CG 27.700 - 9 S N 113.700 - 9 S HN 8.080 - 9 S CA 60.200 - 9 S HA 4.327 - 9 S CB 62.400 - 10 A N 126.300 - 10 A HN 7.830 - 10 A CA 54.800 - 10 A HA 4.307 - 10 A CB 18.600 - 11 L N 118.300 - 11 L HN 7.860 - 11 L CA 58.300 - 11 L HA 3.997 - 11 L CB 41.500 - 12 Q N 118.100 - 12 Q HN 8.160 - 12 Q CA 59.000 - 12 Q HA 3.997 - 12 Q CB 28.000 - 12 Q CG 33.900 - 13 D N 121.200 - 13 D HN 8.270 - 13 D CA 57.200 - 13 D HA 4.477 - 13 D CB 40.100 - 14 L N 123.500 - 14 L HN 8.600 - 14 L CA 58.200 - 14 L HA 4.007 - 14 L CB 41.100 - 15 L N 119.300 - 15 L HN 8.420 - 15 L CA 58.400 - 15 L HA 3.707 - 15 L CB 41.100 - 15 L CG 27.100 - 16 R N 117.600 - 16 R HN 8.050 - 16 R CA 59.300 - 16 R HA 3.967 - 16 R CB 30.200 - 16 R CG 27.700 - 17 T N 116.500 - 17 T HN 7.990 - 17 T CA 66.500 - 17 T HA 4.007 - 17 T CB 68.400 - 18 L N 122.600 - 18 L HN 8.550 - 18 L CA 57.100 - 18 L HA 4.007 - 18 L CB 42.100 - 18 L CG 26.900 - 19 K N 116.500 - 19 K HN 7.390 - 19 K CA 57.000 - 19 K HA 4.377 - 19 K CB 32.700 - 19 K CG 25.900 - 20 S N 117.900 - 20 S HN 7.410 - 20 S CA 58.000 - 20 S HA 4.807 - 20 S CB 62.700 - 21 P CA 63.000 - 21 P HA 4.427 - 21 P CB 32.000 - 21 P CG 27.700 - 22 S N 117.400 - 22 S HN 8.450 - 22 S CA 59.000 - 22 S HA 4.367 - 22 S CB 63.100 - 23 S N 119.800 - 23 S HN 7.840 - 23 S CA 56.900 - 23 S HA 4.957 - 23 S CB 63.000 - 24 P CA 65.500 - 24 P HA 4.457 - 24 P CB 31.800 - 24 P CG 28.000 - 25 Q N 117.200 - 25 Q HN 8.240 - 25 Q CA 59.000 - 25 Q HA 4.177 - 25 Q CB 27.700 - 25 Q CG 34.200 - 26 Q N 124.400 - 26 Q HN 8.050 - 26 Q CA 59.100 - 26 Q CB 27.100 - 27 Q N 119.500 - 27 Q HN 8.330 - 27 Q CA 59.300 - 27 Q HA 3.797 - 27 Q CB 28.000 - 27 Q CG 34.300 - 28 Q N 117.900 - 28 Q HN 7.890 - 28 Q CA 58.300 - 28 Q HA 3.997 - 28 Q CB 28.000 - 28 Q CG 33.900 - 29 Q N 119.800 - 29 Q HN 7.970 - 29 Q CA 59.100 - 29 Q HA 4.197 - 29 Q CB 28.300 - 29 Q CG 33.900 - 30 V N 120.000 - 30 V HN 8.140 - 30 V CA 67.400 - 30 V HA 3.377 - 30 V CB 31.200 - 31 L N 119.000 - 31 L HN 8.000 - 31 L CA 58.400 - 31 L HA 3.827 - 31 L CB 41.100 - 32 N N 117.200 - 32 N HN 8.340 - 32 N CA 56.100 - 32 N HA 4.437 - 32 N CB 37.900 - 33 I N 122.300 - 33 I HN 8.030 - 33 I CA 65.500 - 33 I HA 3.757 - 33 I CB 38.200 - 34 L N 120.000 - 34 L HN 8.270 - 34 L CA 58.400 - 34 L HA 3.957 - 34 L CB 40.900 - 34 L CG 25.900 - 35 K N 116.500 - 35 K HN 8.670 - 35 K CA 59.000 - 35 K HA 4.007 - 35 K CB 32.300 - 35 K CG 25.900 - 36 S N 111.800 - 36 S HN 7.490 - 36 S CA 59.400 - 36 S HA 4.567 - 36 S CB 64.200 - 37 N N 118.800 - 37 N HN 7.360 - 37 N CA 51.500 - 37 N HA 5.397 - 37 N CB 41.400 - 38 P CA 65.800 - 38 P HA 4.477 - 38 P CB 32.300 - 38 P CG 27.500 - 39 Q N 118.300 - 39 Q HN 8.970 - 39 Q CA 59.000 - 39 Q HA 4.277 - 39 Q CB 28.300 - 39 Q CG 34.200 - 40 L N 121.900 - 40 L HN 7.850 - 40 L CA 56.900 - 40 L HA 4.277 - 40 L CB 41.700 - 40 L CG 26.900 - 41 M N 119.800 - 41 M HN 8.210 - 42 A N 120.000 - 42 A HN 8.170 - 42 A CA 55.200 - 42 A HA 4.107 - 42 A CB 18.100 - 43 A N 120.900 - 43 A HN 7.550 - 43 A CA 54.900 - 43 A HA 4.197 - 43 A CB 18.100 - 44 F N 120.500 - 44 F HN 8.580 - 44 F CA 62.300 - 44 F HA 3.937 - 44 F CB 40.200 - 45 I N 118.800 - 45 I HN 8.800 - 45 I CA 65.800 - 45 I HA 3.527 - 45 I CB 37.900 - 46 K N 121.600 - 46 K HN 8.140 - 46 K CA 59.900 - 46 K HA 3.997 - 46 K CB 32.200 - 46 K CG 25.100 - 47 Q N 117.600 - 47 Q HN 7.660 - 47 Q CA 58.300 - 47 Q HA 4.107 - 47 Q CB 27.100 - 47 Q CG 33.900 - 48 R N 117.400 - 48 R HN 8.140 - 48 R CA 56.400 - 48 R HA 4.367 - 48 R CB 28.800 - 48 R CG 25.100 - 49 T N 110.600 - 49 T HN 8.180 - 49 T CA 64.400 - 49 T HA 4.177 - 49 T CB 69.300 - 50 A N 124.200 - 50 A HN 7.460 - 50 A CA 54.500 - 50 A HA 4.227 - 50 A CB 18.000 - 51 K N 117.400 - 51 K HN 7.730 - 51 K CA 56.900 - 51 K HA 4.177 - 51 K CB 31.800 - 51 K CG 24.300 - 52 Y N 119.800 - 52 Y HN 7.840 - 52 Y CA 59.300 - 52 Y HA 4.467 - 52 Y CB 39.000 - 53 V N 120.200 - 53 V HN 7.880 - 53 V CA 63.000 - 53 V HA 4.027 - 53 V CB 32.500 - 56 Q N 121.600 - 56 Q HN 8.060 - 56 Q CA 53.700 - 56 Q HA 4.647 - 56 Q CB 28.800 - 56 Q CG 33.400 - 57 P CA 63.600 - 57 P HA 4.477 - 57 P CB 32.000 - 57 P CG 27.500 - 58 G N 109.700 - 58 G HN 8.530 - 58 G CA 45.100 - 58 G HA2 3.960 - 58 G HA3 3.960 - 59 M N 120.200 - 59 M HN 8.080 - -S2 -2 0.332914563596 P -3 0.37247333876 N -4 0.433388157079 R -5 0.527722806793 S -6 0.597004072188 I -7 0.683674086416 S -8 0.710885952377 P -9 0.752045881883 S -10 0.781982078993 A -11 0.839603032587 L -12 0.86516495771 Q -13 0.881719059876 D -14 0.882186962331 L -15 0.89228598386 L -16 0.89046200743 R -17 0.878206335968 T -18 0.830333250114 L -19 0.763997281682 K -20 0.697680870557 S -21 0.640808564733 P -22 0.635396182445 S -23 0.675638884743 S -24 0.759976819839 P -25 0.834856416837 Q -26 0.871494299092 Q -27 0.883099812675 Q -28 0.886504835066 Q -29 0.893613937982 Q -30 0.904023697188 V -31 0.902376791077 L -32 0.894119429085 N -33 0.888341003685 I -34 0.877341158106 L -35 0.854387352518 K -36 0.816619792047 S -37 0.800958304281 N -38 0.786012240941 P -39 0.780189221674 Q -40 0.771506738393 L -41 0.78403951827 M -42 0.820104337079 A -43 0.860229578554 A -44 0.895321897986 F -45 0.904233440188 I -46 0.878680842313 K -47 0.841936774414 Q -48 0.798060246138 R -49 0.774609424899 T -50 0.735172403041 A -51 0.665738970085 K -52 0.600185237623 Y -53 0.537430433658 V -56 0.465559160819 Q -57 0.34548141368 P -58 0.224695326911 G -59 0.166321431943 M - -pH -7.00 diff --git a/train_model/shifts/6876.tab b/train_model/shifts/6876.tab deleted file mode 100644 index dca3e7b..0000000 --- a/train_model/shifts/6876.tab +++ /dev/null @@ -1,687 +0,0 @@ -REMARK 4 H HN 8.615 47.120 27.747 -REMARK 4 H HA 4.633 47.120 27.747 -REMARK 4 H CA 55.100 47.120 27.747 -REMARK 4 H CB 30.967 47.120 27.747 -REMARK 4 H N 120.670 47.120 27.747 - -DATA SEQUENCE GSSHKVTKAH NGATLTVAVG ELVEIQLPSN PTTGFAWYFE GGTKESPNES -DATA SEQUENCE MFTVENKYFP PDSKLLGAGG TEHFHVTVKA AGTHAVNLTY MRPWTGPSHD -DATA SEQUENCE SERFTVYLKA N -DATA SEQUENCE SERFTVYLKA N - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 S HN 8.639 - 2 S HA 4.493 - 2 S CA 58.102 - 2 S CB 63.956 - 2 S N 116.438 - 3 S HN 8.337 - 3 S HA 4.630 - 3 S CA 57.837 - 3 S CB 64.314 - 3 S N 117.467 - 5 K HN 8.551 - 5 K HA 4.878 - 5 K CA 55.651 - 5 K CB 33.111 - 5 K CG 24.743 - 5 K N 125.182 - 6 V HN 8.942 - 6 V HA 4.378 - 6 V CA 60.208 - 6 V CB 34.485 - 6 V N 125.451 - 7 T HN 10.257 - 7 T HA 5.164 - 7 T CA 59.426 - 7 T CB 71.761 - 7 T N 120.101 - 8 K HN 8.879 - 8 K HA 3.916 - 8 K CA 59.543 - 8 K CB 32.308 - 8 K CG 25.371 - 8 K N 119.004 - 9 A HN 7.882 - 9 A HA 4.085 - 9 A CA 53.790 - 9 A CB 17.956 - 9 A N 120.459 - 10 H HN 8.171 - 10 H HA 4.447 - 10 H CA 57.833 - 10 H CB 31.236 - 10 H N 117.245 - 11 N HN 7.259 - 11 N HA 3.989 - 11 N CA 54.847 - 11 N CB 38.314 - 11 N N 116.756 - 12 G HN 9.674 - 12 G HA2 4.237 - 12 G HA3 3.366 - 12 G CA 44.865 - 12 G N 117.479 - 13 A HN 8.499 - 13 A HA 4.378 - 13 A CA 52.321 - 13 A CB 20.216 - 13 A N 124.125 - 14 T HN 8.276 - 14 T HA 5.338 - 14 T CA 61.732 - 14 T CB 69.721 - 14 T N 114.303 - 15 L HN 9.244 - 15 L HA 4.657 - 15 L CA 53.289 - 15 L CB 43.952 - 15 L CG 27.752 - 15 L N 129.927 - 16 T HN 8.481 - 16 T HA 4.973 - 16 T CA 62.021 - 16 T CB 68.808 - 16 T N 119.864 - 17 V HN 8.646 - 17 V HA 4.608 - 17 V CA 58.233 - 17 V CB 35.512 - 17 V N 120.326 - 18 A HN 8.368 - 18 A HA 5.097 - 18 A CA 49.567 - 18 A CB 20.457 - 18 A N 122.968 - 19 V HN 8.419 - 19 V HA 3.202 - 19 V CA 66.020 - 19 V CB 31.021 - 19 V N 121.328 - 20 G HN 8.619 - 20 G HA2 4.332 - 20 G HA3 3.573 - 20 G CA 44.915 - 20 G N 116.375 - 21 E HN 7.854 - 21 E HA 4.265 - 21 E CA 56.678 - 21 E CB 31.260 - 21 E CG 38.074 - 21 E N 120.578 - 22 L HN 8.218 - 22 L HA 4.849 - 22 L CA 54.564 - 22 L CB 43.821 - 22 L CG 27.640 - 22 L N 123.476 - 23 V HN 9.381 - 23 V HA 4.406 - 23 V CA 61.453 - 23 V CB 33.636 - 23 V N 127.109 - 24 E HN 8.712 - 24 E HA 4.925 - 24 E CA 54.651 - 24 E CB 31.512 - 24 E CG 36.683 - 24 E N 128.359 - 25 I HN 9.057 - 25 I HA 4.466 - 25 I CA 60.325 - 25 I CB 39.847 - 25 I N 126.740 - 26 Q HN 8.418 - 26 Q HA 4.908 - 26 Q CA 53.734 - 26 Q CB 30.592 - 26 Q CG 32.370 - 26 Q N 126.640 - 27 L HN 8.523 - 27 L HA 4.734 - 27 L CA 50.806 - 27 L CB 44.318 - 27 L CG 25.152 - 27 L N 123.386 - 28 P HA 4.848 - 28 P CA 62.909 - 28 P CB 31.847 - 28 P CG 27.399 - 29 S HN 8.334 - 29 S HA 4.776 - 29 S CA 58.035 - 29 S CB 66.614 - 29 S N 118.771 - 30 N HN 8.212 - 30 N HA 5.583 - 30 N CA 49.462 - 30 N CB 39.079 - 30 N N 121.051 - 31 P HA 4.727 - 31 P CA 65.076 - 31 P CB 31.861 - 31 P CG 26.166 - 32 T HN 7.898 - 32 T HA 4.197 - 32 T CA 65.033 - 32 T CB 68.451 - 32 T N 113.209 - 33 T HN 7.813 - 33 T HA 4.437 - 33 T CA 62.394 - 33 T CB 71.083 - 33 T N 109.579 - 34 G HN 7.819 - 34 G HA2 4.299 - 34 G HA3 3.690 - 34 G CA 45.348 - 34 G N 109.613 - 35 F HN 7.554 - 35 F HA 3.845 - 35 F CA 56.857 - 35 F CB 39.770 - 35 F N 120.788 - 36 A HN 7.854 - 36 A HA 4.119 - 36 A CA 51.072 - 36 A CB 21.479 - 36 A N 116.992 - 37 W HN 8.918 - 37 W HA 5.002 - 37 W CA 57.269 - 37 W CB 30.597 - 37 W N 118.969 - 38 Y HN 9.099 - 38 Y HA 4.776 - 38 Y CA 57.625 - 38 Y CB 44.090 - 38 Y N 118.748 - 39 F HN 8.961 - 39 F HA 4.883 - 39 F CA 58.995 - 39 F CB 40.255 - 39 F N 119.830 - 40 E HN 9.172 - 40 E HA 4.034 - 40 E CA 58.788 - 40 E CB 29.597 - 40 E CG 35.852 - 40 E N 121.361 - 41 G HN 8.924 - 41 G HA2 4.264 - 41 G HA3 3.782 - 41 G CA 44.855 - 41 G N 111.788 - 42 G HN 8.642 - 42 G HA2 3.904 - 42 G HA3 3.161 - 42 G CA 46.360 - 42 G N 107.310 - 43 T HN 7.293 - 43 T HA 5.102 - 43 T CA 58.944 - 43 T CB 70.915 - 43 T N 109.837 - 44 K HN 9.146 - 44 K HA 4.887 - 44 K CA 55.266 - 44 K CB 33.689 - 44 K CG 25.645 - 44 K N 121.964 - 45 E HN 7.960 - 45 E HA 4.311 - 45 E CA 55.404 - 45 E CB 30.810 - 45 E CG 36.250 - 45 E N 117.703 - 46 S HN 8.275 - 46 S HA 3.570 - 46 S CA 54.679 - 46 S CB 65.140 - 46 S N 111.602 - 47 P HA 4.319 - 47 P CA 63.524 - 47 P CB 32.177 - 47 P CG 26.962 - 48 N HN 7.557 - 48 N HA 4.438 - 48 N CA 52.795 - 48 N CB 37.788 - 48 N N 114.338 - 49 E HN 9.024 - 49 E HA 4.064 - 49 E CA 58.131 - 49 E CB 29.360 - 49 E CG 36.405 - 49 E N 126.984 - 50 S HN 7.988 - 50 S HA 4.113 - 50 S CA 60.253 - 50 S CB 62.714 - 50 S N 112.491 - 51 M HN 7.329 - 51 M HA 4.450 - 51 M CA 55.740 - 51 M CB 33.725 - 51 M CG 32.653 - 51 M N 117.851 - 52 F HN 7.417 - 52 F HA 5.080 - 52 F CA 56.374 - 52 F CB 39.901 - 52 F N 112.218 - 53 T HN 8.827 - 53 T HA 4.822 - 53 T CA 60.003 - 53 T CB 70.802 - 53 T N 113.248 - 54 V HN 8.904 - 54 V HA 5.371 - 54 V CA 61.289 - 54 V CB 36.174 - 54 V N 120.663 - 55 E HN 8.601 - 55 E HA 4.861 - 55 E CA 55.048 - 55 E CB 33.511 - 55 E CG 36.541 - 55 E N 126.267 - 56 N HN 9.067 - 56 N HA 5.577 - 56 N CA 52.058 - 56 N CB 43.748 - 56 N N 122.864 - 57 K HN 8.319 - 57 K HA 4.283 - 57 K CA 55.703 - 57 K CB 37.144 - 57 K CG 24.542 - 57 K N 122.361 - 58 Y HN 8.449 - 58 Y HA 5.036 - 58 Y CA 56.974 - 58 Y CB 39.803 - 58 Y N 124.170 - 59 F HN 8.485 - 59 F HA 4.572 - 59 F CA 54.075 - 59 F CB 39.706 - 59 F N 128.832 - 60 P HA 4.502 - 60 P CG 27.044 - 61 P HA 4.412 - 61 P CA 62.419 - 61 P CB 31.886 - 61 P CG 26.954 - 62 D HN 8.395 - 62 D HA 4.468 - 62 D CA 54.653 - 62 D CB 41.402 - 62 D N 121.170 - 63 S HN 8.058 - 63 S HA 4.279 - 63 S CA 58.952 - 63 S CB 63.795 - 63 S N 116.143 - 64 K HN 8.493 - 64 K HA 4.251 - 64 K CA 56.787 - 64 K CB 31.729 - 64 K CG 24.925 - 64 K N 121.190 - 65 L HN 7.780 - 65 L HA 4.343 - 65 L CA 54.561 - 65 L CB 41.911 - 65 L CG 26.772 - 65 L N 121.260 - 66 L HN 8.130 - 66 L HA 4.165 - 66 L CA 56.288 - 66 L CB 41.586 - 66 L CG 26.941 - 66 L N 123.591 - 67 G HN 8.676 - 67 G HA2 4.016 - 67 G HA3 3.776 - 67 G CA 45.555 - 67 G N 110.855 - 68 A HN 7.672 - 68 A HA 4.341 - 68 A CA 52.195 - 68 A CB 19.758 - 68 A N 122.770 - 69 G HN 8.355 - 69 G HA2 4.049 - 69 G CA 44.814 - 69 G N 107.312 - 70 G HN 8.224 - 70 G HA2 4.409 - 70 G HA3 4.244 - 70 G CA 44.435 - 70 G N 109.867 - 71 T HN 8.399 - 71 T HA 5.096 - 71 T CA 60.918 - 71 T CB 72.099 - 71 T N 116.257 - 72 E HN 9.581 - 72 E HA 5.065 - 72 E CA 56.775 - 72 E CB 33.600 - 72 E CG 40.350 - 72 E N 123.854 - 73 H HN 9.311 - 73 H HA 5.705 - 73 H CA 53.224 - 73 H CB 31.729 - 73 H N 121.194 - 74 F HN 9.610 - 74 F HA 5.075 - 74 F CA 56.750 - 74 F CB 40.901 - 74 F N 121.391 - 75 H HN 9.594 - 75 H HA 5.325 - 75 H CA 53.871 - 75 H CB 30.407 - 75 H N 124.449 - 76 V HN 9.793 - 76 V HA 5.130 - 76 V CA 61.357 - 76 V CB 33.847 - 76 V N 130.112 - 77 T HN 8.713 - 77 T HA 4.863 - 77 T CA 61.751 - 77 T CB 69.207 - 77 T N 123.730 - 78 V HN 8.668 - 78 V HA 3.816 - 78 V CA 63.892 - 78 V CB 31.146 - 78 V N 127.028 - 79 K HN 8.558 - 79 K HA 4.461 - 79 K CA 55.400 - 79 K CB 33.120 - 79 K CG 23.698 - 79 K N 125.210 - 80 A HN 7.314 - 80 A HA 4.696 - 80 A CA 50.741 - 80 A CB 23.386 - 80 A N 121.098 - 81 A HN 8.662 - 81 A HA 3.992 - 81 A CA 52.379 - 81 A CB 19.300 - 81 A N 123.986 - 82 G HN 8.452 - 82 G HA2 4.252 - 82 G HA3 3.666 - 82 G CA 43.751 - 82 G N 108.515 - 83 T HN 8.129 - 83 T HA 4.913 - 83 T CA 61.978 - 83 T CB 68.708 - 83 T N 115.510 - 84 H HN 9.021 - 84 H HA 4.918 - 84 H CA 54.091 - 84 H CB 32.732 - 84 H N 127.934 - 85 A HN 9.072 - 85 A HA 4.497 - 85 A CA 51.569 - 85 A CB 19.776 - 85 A N 127.520 - 86 V HN 8.592 - 86 V HA 3.998 - 86 V CA 62.025 - 86 V CB 30.960 - 86 V N 126.143 - 87 N HN 8.777 - 87 N HA 5.393 - 87 N CA 52.096 - 87 N CB 40.691 - 87 N N 124.452 - 88 L HN 9.334 - 88 L HA 4.887 - 88 L CA 53.155 - 88 L CB 47.864 - 88 L CG 26.174 - 88 L N 124.870 - 89 T HN 9.392 - 89 T HA 5.160 - 89 T CA 62.016 - 89 T CB 71.459 - 89 T N 118.498 - 90 Y HN 8.534 - 90 Y HA 4.420 - 90 Y CA 55.844 - 90 Y CB 36.467 - 90 Y N 132.650 - 91 M HN 8.969 - 91 M HA 4.648 - 91 M CA 54.907 - 91 M CB 35.138 - 91 M CG 30.881 - 91 M N 122.358 - 92 R HN 7.633 - 92 R HA 4.333 - 92 R CA 52.069 - 92 R CB 28.493 - 92 R CG 25.358 - 92 R N 120.137 - 93 P HA 3.574 - 93 P CA 64.844 - 93 P CB 30.921 - 93 P CG 27.115 - 94 W HN 6.890 - 94 W HA 4.543 - 94 W CA 58.247 - 94 W CB 27.622 - 94 W N 113.035 - 95 T HN 6.747 - 95 T HA 4.292 - 95 T CA 62.261 - 95 T CB 69.710 - 95 T N 111.686 - 96 G HN 7.588 - 96 G HA2 4.209 - 96 G HA3 3.776 - 96 G CA 44.795 - 96 G N 109.481 - 97 P HA 4.306 - 97 P CA 63.178 - 97 P CB 32.509 - 97 P CG 27.310 - 98 S HN 8.815 - 98 S HA 4.764 - 98 S CA 56.687 - 98 S CB 65.236 - 98 S N 116.424 - 99 H HA 4.387 - 99 H CA 58.568 - 99 H CB 28.848 - 100 D HN 8.136 - 100 D HA 4.587 - 100 D CA 53.066 - 100 D CB 40.123 - 100 D N 115.652 - 101 S HN 7.543 - 101 S HA 4.492 - 101 S CA 60.341 - 101 S CB 64.419 - 101 S N 117.309 - 102 E HN 8.701 - 102 E HA 4.302 - 102 E CA 56.898 - 102 E CB 30.731 - 102 E CG 36.469 - 102 E N 125.156 - 103 R HN 8.499 - 103 R HA 5.343 - 103 R CA 54.940 - 103 R CB 34.097 - 103 R CG 28.398 - 103 R N 122.934 - 104 F HN 9.212 - 104 F HA 4.677 - 104 F CA 57.567 - 104 F CB 43.423 - 104 F N 123.691 - 105 T HN 7.556 - 105 T HA 5.316 - 105 T CA 60.448 - 105 T CB 73.117 - 105 T N 124.558 - 106 V HN 7.817 - 106 V HA 4.309 - 106 V CA 59.763 - 106 V CB 34.881 - 106 V N 120.798 - 107 Y HN 8.651 - 107 Y HA 5.078 - 107 Y CA 56.147 - 107 Y CB 39.072 - 107 Y N 123.467 - 108 L HN 9.182 - 108 L HA 4.951 - 108 L CA 52.274 - 108 L CB 41.951 - 108 L N 122.911 - 109 K HN 9.146 - 109 K HA 4.784 - 109 K CA 55.378 - 109 K CB 33.280 - 109 K CG 24.717 - 109 K N 127.605 - 110 A HN 9.069 - 110 A HA 5.514 - 110 A CA 50.048 - 110 A CB 22.896 - 110 A N 130.739 - 111 N HN 8.127 - 111 N HA 4.535 - 111 N CA 54.844 - 111 N CB 41.316 - 111 N N 126.684 - -S2 -2 0.540156630596 S -3 0.595030205449 S -5 0.805511599453 K -6 0.864091007243 V -7 0.891704992567 T -8 0.88117287302 K -9 0.867113900957 A -10 0.861623407273 H -11 0.854232089288 N -12 0.83384502677 G -13 0.812483595564 A -14 0.822130809966 T -15 0.852000110218 L -16 0.887736022079 T -17 0.909525259535 V -18 0.911117753388 A -19 0.885846365663 V -20 0.820610436001 G -21 0.786750407096 E -22 0.78978621669 L -23 0.830571092607 V -24 0.859027491449 E -25 0.861961845636 I -26 0.854605441305 Q -27 0.831054506246 L -28 0.814716073776 P -29 0.801671901976 S -30 0.814163305366 N -31 0.799978188659 P -32 0.783006730671 T -33 0.745045839153 T -34 0.751961748223 G -35 0.775079945154 F -36 0.815999253745 A -37 0.832023088093 W -38 0.84204595104 Y -39 0.834635546748 F -40 0.824395720502 E -41 0.818698884662 G -42 0.835854796406 G -43 0.851092505662 T -44 0.858045759853 K -45 0.839277623432 E -46 0.834972615527 S -47 0.810589142168 P -48 0.816098176835 N -49 0.802738579472 E -50 0.812475266258 S -51 0.811263168687 M -52 0.844156043687 F -53 0.870592315938 T -54 0.898925071605 V -55 0.881790591191 E -56 0.866672929329 N -57 0.82690556021 K -58 0.80866683189 Y -59 0.776782241432 F -60 0.769271907057 P -61 0.737004506493 P -62 0.694728944103 D -63 0.570432536692 S -64 0.517904595631 K -65 0.501112635196 L -66 0.543623450476 L -67 0.545736596829 G -68 0.567832532532 A -69 0.632091660673 G -70 0.742347730432 G -71 0.833655516471 T -72 0.878019950564 E -73 0.895744228352 H -74 0.893772408871 F -75 0.893486551163 H -76 0.889161583624 V -77 0.844911117514 T -78 0.823328843848 V -79 0.793259640697 K -80 0.806375927499 A -81 0.779819216062 A -82 0.788470949771 G -83 0.781438109762 T -84 0.790608807326 H -85 0.779829409368 A -86 0.800951951291 V -87 0.840217207138 N -88 0.883732285737 L -89 0.883739236754 T -90 0.859365800464 Y -91 0.837495481669 M -92 0.836802754337 R -93 0.840976312774 P -94 0.813357877668 W -95 0.725557944895 T -96 0.690191833115 G -97 0.702020359702 P -98 0.775816296042 S -99 0.807107525942 H -100 0.76064238642 D -101 0.75551088571 S -102 0.758150996739 E -103 0.833635824015 R -104 0.855433262978 F -105 0.889126037039 T -106 0.887513811886 V -107 0.892387951963 Y -108 0.899200506373 L -109 0.905764615636 K -110 0.91605273909 A -111 0.913690045105 N - -pH -5.60 diff --git a/train_model/shifts/6877.tab b/train_model/shifts/6877.tab deleted file mode 100644 index eac589e..0000000 --- a/train_model/shifts/6877.tab +++ /dev/null @@ -1,514 +0,0 @@ -REMARK 23 K HN 7.570 45.590 24.500 -REMARK 23 K HA 4.221 45.590 24.500 -REMARK 23 K C 177.268 45.590 24.500 -REMARK 23 K CA 57.337 45.590 24.500 -REMARK 23 K CB 31.908 45.590 24.500 -REMARK 23 K N 116.911 45.590 24.500 -REMARK 24 H HN 8.210 43.897 24.500 -REMARK 24 H HA 5.132 43.897 24.500 -REMARK 24 H C 176.118 43.897 24.500 -REMARK 24 H CA 54.707 43.897 24.500 -REMARK 24 H N 119.550 43.897 24.500 -REMARK 45 K HA 4.337 48.080 24.500 -REMARK 45 K C 176.158 48.080 24.500 -REMARK 45 K CA 56.217 48.080 24.500 -REMARK 45 K CB 32.547 48.080 24.500 -REMARK 46 S HN 7.980 39.240 24.500 -REMARK 46 S HA 4.493 39.240 24.500 -REMARK 46 S C 172.428 39.240 24.500 -REMARK 46 S CA 57.947 39.240 24.500 -REMARK 46 S CB 64.297 39.240 24.500 -REMARK 46 S N 116.012 39.240 24.500 -REMARK 80 S HN 9.070 45.407 24.500 -REMARK 80 S C 172.378 45.407 24.500 -REMARK 80 S CA 58.137 45.407 24.500 -REMARK 80 S CB 63.497 45.407 24.500 -REMARK 80 S N 121.852 45.407 24.500 - -DATA SEQUENCE MTPIVHLKGD ANTLKCLRYR FKKHCTLYTA VSSTWHWTGH NVKHKSAIVT -DATA SEQUENCE LTYDSEWQRD QFLSQVKIPK TITVSTGFMS I - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 T HN 8.958 - 2 T HA 5.005 - 2 T CA 60.657 - 2 T CB 71.867 - 2 T N 122.012 - 3 P HA 4.527 - 3 P C 175.728 - 3 P CA 62.717 - 3 P CG 27.347 - 4 I HN 8.340 - 4 I HA 5.907 - 4 I C 177.228 - 4 I CA 58.677 - 4 I N 114.392 - 5 V HN 8.723 - 5 V HA 4.736 - 5 V C 175.148 - 5 V CA 60.887 - 5 V CB 36.582 - 5 V N 121.162 - 6 H HN 8.880 - 6 H HA 5.651 - 6 H C 174.778 - 6 H CA 54.017 - 6 H N 122.162 - 7 L HN 9.490 - 7 L HA 4.310 - 7 L C 175.308 - 7 L CA 52.357 - 7 L N 124.382 - 8 K HN 8.770 - 8 K HA 5.578 - 8 K C 176.128 - 8 K CA 54.237 - 8 K N 120.422 - 9 G HN 8.450 - 9 G HA2 4.365 - 9 G HA3 3.988 - 9 G C 170.758 - 9 G CA 45.097 - 9 G N 110.202 - 10 D HN 8.550 - 10 D HA 4.631 - 10 D C 176.808 - 10 D CA 54.457 - 10 D CB 42.757 - 10 D N 122.492 - 11 A HN 8.970 - 11 A HA 3.884 - 11 A C 181.298 - 11 A CA 56.377 - 11 A CB 18.507 - 11 A N 127.242 - 12 N HN 9.180 - 12 N HA 4.997 - 12 N C 176.928 - 12 N CA 58.153 - 12 N CB 37.737 - 12 N N 119.999 - 13 T HN 8.250 - 13 T HA 3.911 - 13 T C 177.758 - 13 T CA 66.557 - 13 T CB 67.607 - 13 T N 118.272 - 14 L HN 8.460 - 14 L HA 4.151 - 14 L C 177.808 - 14 L CA 57.767 - 14 L N 122.241 - 15 K HN 8.010 - 15 K HA 3.795 - 15 K C 179.878 - 15 K CA 59.197 - 15 K CB 32.017 - 15 K N 120.782 - 16 C HN 8.190 - 16 C HA 4.483 - 16 C C 176.198 - 16 C CA 61.687 - 16 C CB 26.326 - 16 C N 119.372 - 17 L HN 8.010 - 17 L HA 3.773 - 17 L C 176.798 - 17 L CA 57.817 - 17 L N 122.232 - 18 R HN 8.130 - 18 R HA 2.616 - 18 R C 177.148 - 18 R CA 58.647 - 18 R N 118.602 - 19 Y HN 7.490 - 19 Y HA 4.205 - 19 Y C 177.578 - 19 Y CA 61.497 - 19 Y N 118.692 - 20 R HN 7.700 - 20 R C 179.548 - 20 R CA 59.367 - 20 R N 116.822 - 21 F HN 8.490 - 21 F HA 5.061 - 21 F C 178.438 - 21 F CA 56.957 - 21 F N 116.682 - 22 K HN 7.930 - 22 K HA 4.431 - 22 K C 177.808 - 22 K CA 59.417 - 22 K CB 31.997 - 22 K N 122.802 - 25 C HN 7.740 - 25 C HA 4.656 - 25 C C 174.248 - 25 C CA 59.627 - 25 C CB 27.341 - 25 C N 116.812 - 26 T HN 7.950 - 26 T HA 4.461 - 26 T C 175.778 - 26 T CA 62.297 - 26 T CB 68.465 - 26 T N 110.892 - 27 L HN 8.110 - 27 L HA 4.600 - 27 L C 173.068 - 27 L CA 54.367 - 27 L N 121.162 - 28 Y HN 7.030 - 28 Y HA 4.637 - 28 Y C 174.028 - 28 Y CA 56.097 - 28 Y N 111.082 - 29 T HN 8.920 - 29 T HA 4.334 - 29 T C 174.318 - 29 T CA 63.097 - 29 T CB 68.397 - 29 T N 113.432 - 30 A HN 7.440 - 30 A HA 4.759 - 30 A C 174.308 - 30 A CA 51.447 - 30 A CB 22.467 - 30 A N 123.832 - 31 V HN 9.000 - 31 V HA 5.643 - 31 V C 175.028 - 31 V CA 58.997 - 31 V CB 34.477 - 31 V N 116.662 - 32 S HN 9.955 - 32 S HA 5.179 - 32 S C 173.668 - 32 S CA 59.367 - 32 S N 128.962 - 33 S HN 8.730 - 33 S HA 4.261 - 33 S C 172.848 - 33 S CA 58.957 - 33 S CB 63.537 - 33 S N 113.572 - 34 T HN 10.010 - 34 T HA 4.724 - 34 T C 174.948 - 34 T CA 63.067 - 34 T CB 68.077 - 34 T N 122.062 - 35 W HN 9.760 - 35 W HA 5.007 - 35 W C 172.208 - 35 W CA 54.667 - 35 W N 132.152 - 36 H HN 8.321 - 36 H HA 4.347 - 36 H C 173.388 - 36 H CA 54.377 - 36 H N 109.748 - 37 W HN 8.780 - 37 W HA 5.200 - 37 W C 177.358 - 37 W CA 56.397 - 37 W N 121.392 - 38 T HN 8.900 - 38 T HA 4.950 - 38 T C 174.858 - 38 T CA 61.317 - 38 T CB 71.123 - 38 T N 114.502 - 39 G HN 8.670 - 39 G CA 45.077 - 39 G N 109.252 - 40 H HN 8.120 - 40 H CA 55.337 - 40 H N 118.540 - 41 N HA 4.709 - 41 N C 174.858 - 41 N CA 53.117 - 41 N CB 38.187 - 42 V HN 7.800 - 42 V HA 4.135 - 42 V C 176.178 - 42 V CA 62.177 - 42 V CB 32.777 - 42 V N 119.092 - 43 K HN 8.390 - 43 K HA 4.296 - 43 K CA 56.627 - 43 K CB 32.557 - 43 K CG 32.565 - 43 K N 124.472 - 47 A HN 8.490 - 47 A HA 4.690 - 47 A C 175.418 - 47 A CA 50.737 - 47 A CB 20.197 - 47 A N 127.222 - 48 I HN 8.670 - 48 I HA 4.739 - 48 I C 174.498 - 48 I CA 60.297 - 48 I N 119.812 - 49 V HN 8.640 - 49 V C 174.218 - 49 V CA 61.957 - 49 V CB 36.387 - 49 V N 122.702 - 50 T HN 9.399 - 50 T HA 5.559 - 50 T C 173.858 - 50 T CA 61.487 - 50 T N 125.572 - 51 L HN 9.340 - 51 L C 175.808 - 51 L CA 55.407 - 51 L N 127.172 - 52 T HN 8.250 - 52 T HA 5.014 - 52 T C 173.008 - 52 T CA 58.727 - 52 T CB 70.757 - 52 T N 108.252 - 53 Y HN 7.380 - 53 Y HA 4.922 - 53 Y C 175.688 - 53 Y CA 56.897 - 53 Y N 115.912 - 54 D HN 9.400 - 54 D HA 4.624 - 54 D C 176.528 - 54 D CA 54.997 - 54 D CB 42.087 - 54 D N 119.952 - 55 S HN 7.550 - 55 S HA 4.806 - 55 S C 174.558 - 55 S CA 56.777 - 55 S CB 65.462 - 55 S N 106.562 - 56 E HN 9.570 - 56 E HA 3.753 - 56 E C 177.928 - 56 E CA 60.587 - 56 E CB 29.307 - 56 E CG 38.347 - 56 E N 122.572 - 57 W HN 8.340 - 57 W HA 4.406 - 57 W C 177.858 - 57 W CA 60.737 - 57 W N 120.402 - 58 Q HN 8.260 - 58 Q HA 3.587 - 58 Q C 177.168 - 58 Q CA 59.277 - 58 Q N 121.442 - 59 R HN 7.320 - 59 R HA 2.901 - 59 R C 177.058 - 59 R CA 59.167 - 59 R CG 24.427 - 59 R N 118.512 - 60 D HN 8.084 - 60 D HA 4.309 - 60 D C 179.838 - 60 D CA 57.087 - 60 D CB 39.777 - 60 D N 119.212 - 61 Q HN 8.050 - 61 Q HA 3.796 - 61 Q C 178.358 - 61 Q CA 58.227 - 61 Q CG 32.777 - 61 Q N 120.922 - 62 F HN 8.680 - 62 F HA 3.916 - 62 F C 176.638 - 62 F CA 62.327 - 62 F N 121.562 - 63 L HN 8.380 - 63 L HA 3.867 - 63 L C 178.618 - 63 L CA 56.467 - 63 L N 116.152 - 64 S HN 7.780 - 64 S HA 4.402 - 64 S C 175.428 - 64 S CA 59.787 - 64 S CB 63.617 - 64 S N 112.579 - 65 Q HN 7.640 - 65 Q HA 4.258 - 65 Q C 175.948 - 65 Q CA 56.867 - 65 Q CB 30.587 - 65 Q CG 34.057 - 65 Q N 118.622 - 66 V HN 7.726 - 66 V HA 3.708 - 66 V C 174.498 - 66 V CA 61.977 - 66 V CB 31.557 - 66 V N 120.282 - 67 K HN 8.120 - 67 K HA 4.220 - 67 K C 175.548 - 67 K CA 55.527 - 67 K CB 31.592 - 67 K N 127.012 - 68 I HN 8.423 - 68 I HA 4.702 - 68 I CA 56.797 - 68 I CB 39.007 - 68 I N 128.092 - 69 P HA 4.580 - 69 P C 177.378 - 69 P CA 62.727 - 69 P CB 33.197 - 69 P CG 26.867 - 70 K HN 8.690 - 70 K HA 4.301 - 70 K C 176.718 - 70 K CA 57.897 - 70 K CB 31.747 - 70 K N 119.382 - 71 T HN 7.290 - 71 T HA 4.153 - 71 T C 174.338 - 71 T CA 61.397 - 71 T CB 68.147 - 71 T N 106.622 - 72 I HN 7.850 - 72 I HA 4.662 - 72 I C 174.978 - 72 I CA 57.407 - 72 I CB 36.947 - 72 I N 125.322 - 73 T HN 8.970 - 73 T HA 4.579 - 73 T C 173.528 - 73 T CA 61.637 - 73 T CB 70.097 - 73 T N 121.212 - 74 V HN 8.700 - 74 V HA 4.716 - 74 V C 176.148 - 74 V CA 61.607 - 74 V CB 33.407 - 74 V N 126.552 - 75 S HN 9.120 - 75 S HA 5.108 - 75 S C 173.348 - 75 S CA 56.937 - 75 S CB 65.317 - 75 S N 123.462 - 76 T HN 8.640 - 76 T HA 4.925 - 76 T C 173.728 - 76 T CA 59.427 - 76 T CB 70.333 - 76 T N 113.962 - 77 G HN 7.450 - 77 G HA2 4.367 - 77 G HA3 4.221 - 77 G C 172.258 - 77 G CA 45.627 - 77 G N 107.832 - 78 F HN 9.060 - 78 F HA 5.643 - 78 F C 174.218 - 78 F CA 56.597 - 78 F N 120.582 - 79 M HN 9.360 - 79 M C 174.328 - 79 M CA 55.537 - 79 M N 118.962 - 81 I HN 8.240 - 81 I HA 4.363 - 81 I CA 62.097 - 81 I CB 39.827 - 81 I N 130.392 - -S2 -2 0.875243549129 T -3 0.884630820951 P -4 0.905655521853 I -5 0.896561829146 V -6 0.893872417167 H -7 0.88381555537 L -8 0.881226390612 K -9 0.872092117032 G -10 0.875168994045 D -11 0.890303653232 A -12 0.897179448268 N -13 0.897318899168 T -14 0.875770611224 L -15 0.868932338717 K -16 0.868430754688 C -17 0.885543264054 L -18 0.902864702629 R -19 0.907013399602 Y -20 0.902695171474 R -21 0.876144862554 F -22 0.842649833966 K -25 0.76022814524 C -26 0.79063238838 T -27 0.830567923924 L -28 0.852019333688 Y -29 0.863439133518 T -30 0.886932348959 A -31 0.903033747097 V -32 0.891854067764 S -33 0.8819458459 S -34 0.878773255225 T -35 0.886839178829 W -36 0.860381760042 H -37 0.825281749895 W -38 0.768403027743 T -39 0.68855488143 G -40 0.578019068126 H -41 0.415816854392 N -42 0.291391063818 V -43 0.291772659454 K -47 0.852687049829 A -48 0.873315070313 I -49 0.889174851523 V -50 0.901483813631 T -51 0.898015695827 L -52 0.88614903432 T -53 0.867142784414 Y -54 0.866659408257 D -55 0.873181280754 S -56 0.888155766707 E -57 0.8921741556 W -58 0.90248688572 Q -59 0.910532858297 R -60 0.914839346695 D -61 0.899910144592 Q -62 0.874074078897 F -63 0.819587989165 L -64 0.761083507437 S -65 0.714389194397 Q -66 0.723891251647 V -67 0.747258157929 K -68 0.775301588249 I -69 0.753351170965 P -70 0.768446181965 K -71 0.788833288214 T -72 0.832427435251 I -73 0.833281144691 T -74 0.841259479111 V -75 0.843562112507 S -76 0.854748569352 T -77 0.852485429531 G -78 0.860899924894 F -79 0.853752879995 M -81 0.831711130959 I - -pH -5.60 diff --git a/train_model/shifts/6882.tab b/train_model/shifts/6882.tab deleted file mode 100644 index ab79fd0..0000000 --- a/train_model/shifts/6882.tab +++ /dev/null @@ -1,416 +0,0 @@ -REMARK 1 I HN 7.995 30.543 18.232 -REMARK 1 I HA 4.265 30.543 18.232 -REMARK 1 I CA 61.348 30.543 18.232 -REMARK 1 I CB 38.190 30.543 18.232 -REMARK 1 I N 122.977 30.543 18.232 -REMARK 50 A HN 8.270 29.460 18.232 -REMARK 50 A HA 4.397 29.460 18.232 -REMARK 50 A CA 54.510 29.460 18.232 -REMARK 50 A CB 18.862 29.460 18.232 -REMARK 50 A N 120.206 29.460 18.232 -REMARK 51 T HN 7.271 29.350 18.232 -REMARK 51 T HA 4.886 29.350 18.232 -REMARK 51 T CA 66.264 29.350 18.232 -REMARK 51 T CB 70.294 29.350 18.232 -REMARK 51 T N 105.200 29.350 18.232 - -DATA SEQUENCE ITcPPPMSVE HADIWVKSYS LYSRERYIcN SGFKRKAGTS SLTEcVLNKA -DATA SEQUENCE TNVAHWTTPS LKcIRD -DATA SEQUENCE TNVAHWTTPS LKcIRD - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 T HN 7.921 - 2 T HA 4.951 - 2 T CA 59.406 - 2 T CB 71.924 - 2 T N 116.978 - 3 c HN 9.136 - 3 c HA 4.425 - 3 c CA 59.311 - 3 c CB 41.648 - 3 c N 121.005 - 4 P HA 4.951 - 4 P CA 62.170 - 4 P CB 30.260 - 4 P CG 26.800 - 5 P HA 4.930 - 5 P CA 62.700 - 5 P CB 30.260 - 5 P CG 28.550 - 6 P HA 4.407 - 6 P CA 62.491 - 6 P CB 31.056 - 6 P CG 25.731 - 7 M HN 8.517 - 7 M HA 4.453 - 7 M CA 55.740 - 7 M CB 33.016 - 7 M CG 31.254 - 7 M N 119.235 - 8 S HN 8.540 - 8 S HA 4.593 - 8 S CA 58.733 - 8 S CB 63.683 - 8 S N 118.503 - 9 V HN 9.067 - 9 V HA 3.876 - 9 V CA 61.079 - 9 V CB 33.995 - 9 V N 127.467 - 10 E HN 8.292 - 10 E HA 3.668 - 10 E CA 58.118 - 10 E CB 29.457 - 10 E CG 35.669 - 10 E N 128.640 - 11 H HN 8.505 - 11 H HA 3.840 - 11 H CA 56.222 - 11 H CB 26.270 - 11 H N 116.476 - 12 A HN 7.749 - 12 A HA 5.115 - 12 A CA 50.929 - 12 A CB 23.419 - 12 A N 118.440 - 13 D HN 8.507 - 13 D HA 4.976 - 13 D CA 52.429 - 13 D CB 45.606 - 13 D N 119.987 - 14 I HN 8.212 - 14 I HA 4.259 - 14 I CA 60.092 - 14 I CB 40.157 - 14 I N 117.114 - 15 W HN 8.916 - 15 W HA 4.700 - 15 W CA 56.132 - 15 W CB 28.723 - 15 W N 131.492 - 16 V HN 7.994 - 16 V HA 3.492 - 16 V CA 62.877 - 16 V CB 32.099 - 16 V N 123.587 - 17 K HN 9.392 - 17 K HA 4.346 - 17 K CA 55.580 - 17 K CB 32.253 - 17 K CG 24.656 - 17 K N 129.521 - 18 S HN 8.294 - 18 S HA 4.601 - 18 S CA 61.000 - 18 S CB 64.029 - 18 S N 115.131 - 19 Y HN 8.642 - 19 Y HA 4.716 - 19 Y CA 56.710 - 19 Y CB 37.914 - 19 Y N 122.700 - 20 S HN 7.939 - 20 S HA 4.374 - 20 S CA 58.803 - 20 S CB 64.278 - 20 S N 113.715 - 21 L HN 7.648 - 21 L HA 3.345 - 21 L CA 56.934 - 21 L CB 41.664 - 21 L CG 25.455 - 21 L N 122.485 - 22 Y HN 8.744 - 22 Y HA 4.455 - 22 Y CA 59.311 - 22 Y CB 35.053 - 22 Y N 118.266 - 23 S HN 7.969 - 23 S HA 4.347 - 23 S CA 60.083 - 23 S CB 63.969 - 23 S N 117.226 - 24 R HN 8.143 - 24 R HA 5.308 - 24 R CA 55.580 - 24 R CB 32.482 - 24 R CG 27.917 - 24 R N 125.023 - 25 E HN 9.167 - 25 E HA 4.846 - 25 E CA 54.184 - 25 E CB 32.894 - 25 E CG 36.161 - 25 E N 124.272 - 26 R HN 8.876 - 26 R HA 5.314 - 26 R CA 54.398 - 26 R CB 33.782 - 26 R CG 27.827 - 26 R N 118.148 - 27 Y HN 8.265 - 27 Y HA 4.518 - 27 Y CA 58.155 - 27 Y CB 42.084 - 27 Y N 121.886 - 28 I HN 9.119 - 28 I HA 4.465 - 28 I CA 59.311 - 28 I CB 40.785 - 28 I N 119.762 - 29 c HN 9.210 - 29 c HA 5.008 - 29 c CA 55.570 - 29 c CB 37.388 - 29 c N 126.501 - 30 N HN 9.331 - 30 N HA 4.772 - 30 N CA 52.707 - 30 N CB 39.545 - 30 N N 122.136 - 31 S HN 8.512 - 31 S HA 4.425 - 31 S CA 61.064 - 31 S CB 62.823 - 31 S N 113.491 - 32 G HN 8.937 - 32 G HA2 3.568 - 32 G HA3 4.159 - 32 G CA 44.793 - 32 G N 114.735 - 33 F HN 8.544 - 33 F HA 5.120 - 33 F CA 56.421 - 33 F CB 42.227 - 33 F N 119.431 - 34 K HN 9.654 - 34 K HA 4.854 - 34 K CA 54.356 - 34 K CB 36.546 - 34 K CG 24.031 - 34 K N 118.817 - 35 R HN 8.593 - 35 R HA 4.321 - 35 R CA 56.352 - 35 R CB 31.254 - 35 R CG 26.017 - 35 R N 124.225 - 36 K HN 8.929 - 36 K HA 4.177 - 36 K CA 56.479 - 36 K CB 34.156 - 36 K CG 24.652 - 36 K N 129.659 - 37 A HN 8.901 - 37 A HA 4.277 - 37 A CA 54.000 - 37 A CB 18.292 - 37 A N 132.997 - 38 G HA2 3.734 - 38 G HA3 4.250 - 38 G CA 45.024 - 39 T HN 8.000 - 39 T HA 4.726 - 39 T CA 60.756 - 39 T CB 70.838 - 39 T N 111.282 - 40 S HN 8.160 - 40 S HA 5.206 - 40 S CA 55.500 - 40 S CB 64.500 - 40 S N 113.789 - 41 S HA 4.502 - 41 S CA 58.110 - 41 S CB 65.113 - 42 L HN 7.543 - 42 L HA 4.829 - 42 L CA 56.380 - 42 L CB 43.666 - 42 L CG 26.661 - 42 L N 122.966 - 43 T HN 9.024 - 43 T HA 4.722 - 43 T CA 60.756 - 43 T CB 70.555 - 43 T N 121.680 - 44 E HN 8.703 - 44 E HA 5.981 - 44 E CA 53.726 - 44 E CB 34.349 - 44 E CG 36.701 - 44 E N 128.319 - 45 c HN 8.144 - 45 c HA 4.167 - 45 c CA 54.694 - 45 c CB 38.648 - 45 c N 125.761 - 46 V HN 8.718 - 46 V HA 4.541 - 46 V CA 59.022 - 46 V CB 35.331 - 46 V N 124.893 - 47 L HN 7.919 - 47 L HA 4.408 - 47 L CA 53.548 - 47 L CB 44.170 - 47 L CG 26.645 - 47 L N 119.450 - 48 N HN 8.377 - 48 N HA 4.882 - 48 N CA 53.136 - 48 N CB 38.267 - 48 N CG 166.399 - 48 N N 125.088 - 49 K HN 8.899 - 49 K HA 4.056 - 49 K CA 58.494 - 49 K CB 32.132 - 49 K CG 25.216 - 49 K N 126.956 - 52 N HN 8.539 - 52 N HA 4.313 - 52 N CA 53.808 - 52 N CB 37.865 - 52 N CG 171.200 - 52 N N 119.003 - 53 V HN 7.207 - 53 V HA 4.281 - 53 V CA 61.301 - 53 V CB 34.518 - 53 V N 116.269 - 54 A HN 8.395 - 54 A HA 5.200 - 54 A CA 50.929 - 54 A CB 19.398 - 54 A N 131.331 - 55 H HN 9.200 - 55 H HA 4.638 - 55 H CA 54.109 - 55 H CB 32.835 - 55 H N 121.108 - 56 W HN 8.470 - 56 W HA 5.399 - 56 W CA 55.843 - 56 W CB 29.756 - 56 W N 121.169 - 57 T HN 9.483 - 57 T HA 4.886 - 57 T CA 65.307 - 57 T CB 69.427 - 57 T N 116.999 - 58 T HN 8.799 - 58 T HA 4.886 - 58 T CB 69.692 - 58 T N 121.786 - 59 P HA 4.988 - 59 P CA 62.170 - 59 P CB 31.852 - 59 P CG 26.446 - 60 S HN 8.582 - 60 S HA 4.528 - 60 S CA 57.288 - 60 S CB 64.271 - 60 S N 115.261 - 61 L HN 6.969 - 61 L HA 3.715 - 61 L CA 55.909 - 61 L CB 43.742 - 61 L CG 27.695 - 61 L N 120.852 - 62 K HN 7.248 - 62 K HA 4.607 - 62 K CA 54.398 - 62 K CB 35.366 - 62 K CG 24.627 - 62 K N 123.868 - 63 c HN 9.116 - 63 c HA 5.343 - 63 c CA 54.150 - 63 c CB 40.571 - 63 c N 125.515 - 64 I HN 9.476 - 64 I HA 4.977 - 64 I CA 59.452 - 64 I CB 41.286 - 64 I N 119.528 - 65 R HN 8.663 - 65 R HA 3.805 - 65 R CA 56.901 - 65 R CB 29.984 - 65 R CG 26.922 - 65 R N 123.814 - 66 D HN 7.817 - 66 D HA 4.351 - 66 D CA 55.740 - 66 D CB 42.473 - 66 D N 128.348 - -S2 -2 0.650794564126 T -3 0.656771696283 C -4 0.69124136192 P -5 0.685037475545 P -6 0.598640831339 P -7 0.57299481007 M -8 0.616459500388 S -9 0.772802498904 V -10 0.869010849055 E -11 0.893842849724 H -12 0.890165069305 A -13 0.849691997954 D -14 0.80431216256 I -15 0.770791067362 W -16 0.768385717202 V -17 0.778291440434 K -18 0.764300505502 S -19 0.764553882411 Y -20 0.766005092136 S -21 0.794477692903 L -22 0.801778607957 Y -23 0.820477959274 S -24 0.852735114462 R -25 0.873979096955 E -26 0.877894542761 R -27 0.86449972916 Y -28 0.86432784889 I -29 0.856997219826 C -30 0.81012793868 N -31 0.793784729702 S -32 0.801424182942 G -33 0.838787363261 F -34 0.83289747965 K -35 0.752604582393 R -36 0.721375046552 K -37 0.70551059505 A -38 0.76549703704 G -39 0.796364728664 T -40 0.831289218931 S -41 0.819751955909 S -42 0.84489010291 L -43 0.873965003814 T -44 0.927107334184 E -45 0.927652784119 C -46 0.896624540007 V -47 0.847024649454 L -48 0.806760289717 N -49 0.797982551076 K -52 0.817514551254 N -53 0.835832323367 V -54 0.857230153467 A -55 0.863175877946 H -56 0.879415193509 W -57 0.892026563555 T -58 0.887416305137 T -59 0.860251969244 P -60 0.833133985285 S -61 0.851675190565 L -62 0.887362708151 K -63 0.925999656196 C -64 0.918765182322 I -65 0.902547280651 R -66 0.891504920334 D - -pH -7.40 diff --git a/train_model/shifts/6884.tab b/train_model/shifts/6884.tab deleted file mode 100644 index 61dd0b6..0000000 --- a/train_model/shifts/6884.tab +++ /dev/null @@ -1,576 +0,0 @@ -REMARK 1 M HA 3.900 24.550 13.534 -REMARK 1 M CA 55.210 24.550 13.534 -REMARK 1 M CB 34.420 24.550 13.534 -REMARK 1 M CG 31.860 24.550 13.534 -REMARK 38 D HN 8.920 23.230 13.534 -REMARK 38 D HA 4.530 23.230 13.534 -REMARK 38 D C 178.500 23.230 13.534 -REMARK 38 D CA 56.010 23.230 13.534 -REMARK 38 D CB 40.170 23.230 13.534 -REMARK 38 D N 122.300 23.230 13.534 -REMARK 39 D HN 7.740 23.323 13.534 -REMARK 39 D HA 4.620 23.323 13.534 -REMARK 39 D C 176.230 23.323 13.534 -REMARK 39 D CA 52.970 23.323 13.534 -REMARK 39 D CB 40.100 23.323 13.534 -REMARK 39 D N 117.280 23.323 13.534 -REMARK 70 T HN 9.330 24.300 13.534 -REMARK 70 T HA 4.430 24.300 13.534 -REMARK 70 T C 177.460 24.300 13.534 -REMARK 70 T CA 61.890 24.300 13.534 -REMARK 70 T CB 69.130 24.300 13.534 -REMARK 70 T N 120.570 24.300 13.534 -REMARK 71 D HN 7.540 24.190 13.534 -REMARK 71 D HA 4.800 24.190 13.534 -REMARK 71 D C 177.560 24.190 13.534 -REMARK 71 D CA 54.320 24.190 13.534 -REMARK 71 D CB 44.730 24.190 13.534 -REMARK 71 D N 121.330 24.190 13.534 -REMARK 72 I HN 8.290 24.063 13.534 -REMARK 72 I HA 4.800 24.063 13.534 -REMARK 72 I C 173.370 24.063 13.534 -REMARK 72 I CA 59.660 24.063 13.534 -REMARK 72 I CB 41.750 24.063 13.534 -REMARK 72 I N 119.780 24.063 13.534 -REMARK 78 R HN 8.760 34.487 13.534 -REMARK 78 R HA 4.580 34.487 13.534 -REMARK 78 R C 173.550 34.487 13.534 -REMARK 78 R CA 56.230 34.487 13.534 -REMARK 78 R CB 30.380 34.487 13.534 -REMARK 78 R CG 28.300 34.487 13.534 -REMARK 78 R N 123.460 34.487 13.534 -REMARK 79 S HN 8.390 38.930 13.534 -REMARK 79 S HA 4.530 38.930 13.534 -REMARK 79 S C 176.430 38.930 13.534 -REMARK 79 S CA 57.360 38.930 13.534 -REMARK 79 S CB 63.280 38.930 13.534 -REMARK 79 S N 118.300 38.930 13.534 -REMARK 80 L HN 8.150 34.257 13.534 -REMARK 80 L HA 4.340 34.257 13.534 -REMARK 80 L C 172.980 34.257 13.534 -REMARK 80 L CA 55.130 34.257 13.534 -REMARK 80 L CB 42.720 34.257 13.534 -REMARK 80 L CG 28.820 34.257 13.534 -REMARK 80 L N 125.110 34.257 13.534 -REMARK 81 E HN 11.060 36.997 13.534 -REMARK 81 E HA 4.160 36.997 13.534 -REMARK 81 E C 178.300 36.997 13.534 -REMARK 81 E CA 57.070 36.997 13.534 -REMARK 81 E CB 30.710 36.997 13.534 -REMARK 81 E CG 37.210 36.997 13.534 -REMARK 81 E N 124.830 36.997 13.534 -REMARK 82 G HN 8.730 32.013 13.534 -REMARK 82 G HA2 3.690 32.013 13.534 -REMARK 82 G HA3 3.910 32.013 13.534 -REMARK 82 G C 174.660 32.013 13.534 -REMARK 82 G CA 45.830 32.013 13.534 -REMARK 82 G N 109.060 32.013 13.534 -REMARK 83 H HN 7.460 26.937 13.534 -REMARK 83 H HA 4.330 26.937 13.534 -REMARK 83 H C 174.410 26.937 13.534 -REMARK 83 H CA 56.770 26.937 13.534 -REMARK 83 H CB 31.930 26.937 13.534 -REMARK 83 H N 119.550 26.937 13.534 -REMARK 84 H HA 4.870 30.637 13.534 -REMARK 84 H CA 55.970 30.637 13.534 -REMARK 84 H CB 31.010 30.637 13.534 -REMARK 90 Y HN 8.680 24.733 13.534 -REMARK 90 Y HA 4.540 24.733 13.534 -REMARK 90 Y C 175.350 24.733 13.534 -REMARK 90 Y CA 58.970 24.733 13.534 -REMARK 90 Y CB 39.470 24.733 13.534 -REMARK 90 Y N 126.140 24.733 13.534 - -DATA SEQUENCE MLQYRIIVDG RVQGVGFRYF VQMEADKRKL AGWVKNRDDG RVEILAEGPE -DATA SEQUENCE NALQSFVEAV KNGSPFSKVT DISVTESRSL EGHHRFSIVY S - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 L HN 8.520 - 2 L HA 4.700 - 2 L CA 54.020 - 2 L CB 47.280 - 2 L CG 27.250 - 2 L N 123.010 - 3 Q HN 8.370 - 3 Q HA 5.440 - 3 Q CA 54.010 - 3 Q CB 34.420 - 3 Q CG 36.610 - 3 Q N 118.520 - 4 Y HN 8.370 - 4 Y HA 5.710 - 4 Y CA 53.300 - 4 Y CB 40.470 - 4 Y N 127.050 - 5 R HN 8.960 - 5 R HA 5.300 - 5 R CA 55.200 - 5 R CB 31.910 - 5 R CG 28.150 - 5 R N 123.630 - 6 I HN 9.950 - 6 I HA 5.290 - 6 I CA 59.590 - 6 I CB 42.300 - 6 I N 130.090 - 7 I HN 8.840 - 7 I HA 5.250 - 7 I CA 59.600 - 7 I CB 39.280 - 7 I N 127.080 - 8 V HN 9.500 - 8 V HA 4.760 - 8 V CA 61.160 - 8 V CB 34.540 - 8 V N 128.860 - 9 D HN 8.670 - 9 D HA 5.160 - 9 D CA 51.360 - 9 D CB 45.260 - 9 D N 125.740 - 10 G HN 8.680 - 10 G HA2 3.690 - 10 G HA3 5.030 - 10 G CA 44.890 - 10 G N 109.180 - 11 R HN 8.990 - 11 R HA 4.750 - 11 R CA 54.950 - 11 R CB 28.890 - 11 R CG 27.190 - 11 R N 128.660 - 12 V HN 7.600 - 12 V HA 4.070 - 12 V CA 60.540 - 12 V CB 32.990 - 12 V N 112.710 - 13 Q HN 7.780 - 13 Q HA 5.010 - 13 Q CA 55.680 - 13 Q CB 30.180 - 13 Q CG 33.640 - 13 Q N 118.660 - 14 G HN 10.120 - 14 G HA2 4.080 - 14 G HA3 4.080 - 14 G CA 46.630 - 14 G N 114.330 - 15 V HN 8.090 - 15 V HA 4.720 - 15 V CA 60.180 - 15 V CB 33.540 - 15 V N 110.260 - 16 G HN 10.730 - 16 G HA2 4.270 - 16 G HA3 4.270 - 16 G CA 46.620 - 16 G N 119.590 - 17 F HN 9.540 - 17 F HA 4.340 - 17 F CA 61.780 - 17 F CB 41.090 - 17 F N 125.920 - 18 R HN 8.790 - 18 R HA 3.910 - 18 R CA 61.560 - 18 R CB 28.840 - 18 R N 118.870 - 19 Y HN 8.850 - 19 Y HA 4.290 - 19 Y CA 61.670 - 19 Y CB 38.160 - 19 Y N 119.500 - 20 F HN 7.520 - 20 F HA 4.240 - 20 F CA 60.870 - 20 F CB 39.070 - 20 F N 120.960 - 21 V HN 8.510 - 21 V HA 2.670 - 21 V CA 67.160 - 21 V CB 31.230 - 21 V N 120.270 - 22 Q HN 8.260 - 22 Q HA 3.590 - 22 Q CA 59.440 - 22 Q CB 28.480 - 22 Q CG 33.890 - 22 Q N 119.750 - 23 M HN 8.090 - 23 M HA 4.080 - 23 M CA 58.930 - 23 M CB 32.370 - 23 M CG 32.450 - 23 M N 118.780 - 24 E HN 7.890 - 24 E HA 3.730 - 24 E CA 58.460 - 24 E CB 27.890 - 24 E CG 35.420 - 24 E N 119.600 - 25 A HN 8.370 - 25 A HA 3.240 - 25 A CA 54.840 - 25 A CB 16.780 - 25 A N 124.950 - 26 D HN 8.670 - 26 D HA 4.580 - 26 D CA 57.250 - 26 D CB 40.090 - 26 D N 121.580 - 27 K HN 7.770 - 27 K HA 4.040 - 27 K CA 59.330 - 27 K CB 32.720 - 27 K CG 25.070 - 27 K N 120.020 - 28 R HN 6.740 - 28 R HA 4.280 - 28 R CA 55.130 - 28 R CB 31.670 - 28 R CG 29.310 - 28 R N 117.030 - 29 K HN 7.750 - 29 K HA 3.960 - 29 K CA 57.030 - 29 K CB 28.860 - 29 K CG 25.030 - 29 K N 116.290 - 30 L HN 7.600 - 30 L HA 4.390 - 30 L CA 53.960 - 30 L CB 43.330 - 30 L CG 25.820 - 30 L N 117.400 - 31 A HN 7.790 - 31 A HA 4.550 - 31 A CA 50.050 - 31 A CB 23.350 - 31 A N 121.810 - 32 G HN 8.800 - 32 G HA2 2.480 - 32 G HA3 5.130 - 32 G CA 43.840 - 32 G N 107.820 - 33 W HN 8.730 - 33 W HA 4.840 - 33 W CA 54.360 - 33 W CB 32.370 - 33 W N 122.950 - 34 V HN 8.020 - 34 V HA 5.690 - 34 V CA 59.080 - 34 V CB 35.080 - 34 V N 115.630 - 35 K HN 9.510 - 35 K HA 4.920 - 35 K CA 54.800 - 35 K CB 38.330 - 35 K CG 24.260 - 35 K N 125.920 - 36 N HN 9.200 - 36 N HA 5.090 - 36 N CA 52.610 - 36 N CB 38.070 - 36 N N 123.310 - 37 R HN 8.270 - 37 R HA 4.600 - 37 R CA 55.310 - 37 R CB 33.580 - 37 R CG 27.690 - 37 R N 122.140 - 40 G HN 7.730 - 40 G HA2 3.540 - 40 G HA3 4.460 - 40 G CA 45.440 - 40 G N 107.990 - 41 R HN 7.410 - 41 R HA 4.740 - 41 R CA 56.090 - 41 R CB 32.110 - 41 R CG 28.750 - 41 R N 118.560 - 42 V HN 8.750 - 42 V HA 4.800 - 42 V CA 61.930 - 42 V CB 35.530 - 42 V N 123.010 - 43 E HN 9.120 - 43 E HA 5.530 - 43 E CA 54.980 - 43 E CB 34.210 - 43 E CG 36.060 - 43 E N 129.750 - 44 I HN 9.530 - 44 I HA 4.920 - 44 I CA 59.080 - 44 I CB 42.690 - 44 I N 126.610 - 45 L HN 8.380 - 45 L HA 4.790 - 45 L CA 53.340 - 45 L CB 42.980 - 45 L CG 27.890 - 45 L N 131.700 - 46 A CA 49.970 - 46 A CB 22.990 - 47 E HN 9.330 - 47 E HA 5.570 - 47 E CA 54.290 - 47 E CB 33.050 - 47 E N 120.560 - 48 G HN 8.540 - 48 G HA2 4.210 - 48 G HA3 4.210 - 48 G CA 45.720 - 48 G N 109.870 - 49 P HA 4.510 - 49 P CA 62.810 - 49 P CB 32.630 - 49 P CG 27.830 - 50 E HN 9.260 - 50 E HA 3.620 - 50 E CA 61.380 - 50 E CB 29.910 - 50 E CG 36.490 - 50 E N 124.760 - 51 N HN 8.930 - 51 N HA 4.420 - 51 N CA 56.550 - 51 N CB 36.970 - 51 N N 115.960 - 52 A HN 7.070 - 52 A HA 3.720 - 52 A CA 54.400 - 52 A CB 19.440 - 52 A N 125.040 - 53 L HN 8.040 - 53 L HA 3.720 - 53 L CA 58.130 - 53 L CB 40.980 - 53 L CG 25.500 - 53 L N 120.600 - 54 Q HN 8.400 - 54 Q HA 4.120 - 54 Q CA 59.660 - 54 Q CB 28.190 - 54 Q CG 34.350 - 54 Q N 118.390 - 55 S HN 7.610 - 55 S HA 4.290 - 55 S CA 60.870 - 55 S CB 62.990 - 55 S N 114.800 - 56 F HN 8.410 - 56 F HA 4.010 - 56 F CA 60.430 - 56 F CB 40.350 - 56 F N 123.870 - 57 V HN 8.510 - 57 V HA 3.110 - 57 V CA 67.740 - 57 V CB 31.490 - 57 V N 119.700 - 58 E HN 7.300 - 58 E HA 3.890 - 58 E CA 59.410 - 58 E CB 29.210 - 58 E CG 35.970 - 58 E N 118.060 - 59 A HN 7.560 - 59 A HA 4.190 - 59 A CA 55.060 - 59 A CB 17.940 - 59 A N 121.740 - 60 V HN 8.280 - 60 V HA 3.480 - 60 V CA 66.870 - 60 V CB 31.320 - 60 V N 119.450 - 61 K HN 8.180 - 61 K HA 3.770 - 61 K CA 59.110 - 61 K CB 32.630 - 61 K CG 25.120 - 61 K N 117.420 - 62 N HN 7.440 - 62 N HA 4.510 - 62 N CA 55.130 - 62 N CB 39.300 - 62 N N 115.610 - 63 G HN 7.780 - 63 G HA2 3.580 - 63 G HA3 4.100 - 63 G CA 45.170 - 63 G N 106.860 - 64 S HN 6.830 - 64 S HA 3.810 - 64 S CA 56.450 - 64 S CB 63.030 - 64 S N 114.580 - 65 P HA 4.150 - 65 P CA 65.690 - 65 P CB 31.580 - 65 P CG 27.680 - 66 F HN 7.930 - 66 F HA 4.780 - 66 F CA 57.540 - 66 F CB 38.950 - 66 F N 113.660 - 67 S HN 7.700 - 67 S HA 4.770 - 67 S CA 57.510 - 67 S CB 67.700 - 67 S N 115.680 - 68 K HN 8.150 - 68 K HA 4.530 - 68 K CA 55.970 - 68 K CB 34.390 - 68 K CG 24.760 - 68 K N 120.580 - 69 V HN 8.870 - 69 V HA 4.050 - 69 V CA 63.060 - 69 V CB 32.280 - 69 V N 130.180 - 73 S HN 8.630 - 73 S HA 4.810 - 73 S CA 56.740 - 73 S CB 65.160 - 73 S N 121.700 - 74 V HN 8.710 - 74 V HA 4.650 - 74 V CA 61.930 - 74 V CB 34.740 - 74 V N 126.540 - 75 T HN 8.940 - 75 T HA 4.580 - 75 T CA 61.490 - 75 T CB 71.050 - 75 T N 123.430 - 76 E HN 9.010 - 76 E HA 5.490 - 76 E CA 54.950 - 76 E CB 32.900 - 76 E CG 36.490 - 76 E N 127.120 - 77 S HN 9.210 - 77 S HA 4.810 - 77 S CA 57.100 - 77 S CB 65.520 - 77 S N 117.280 - 85 R HN 8.320 - 85 R HA 4.750 - 85 R CA 54.900 - 85 R CB 32.200 - 85 R CG 26.260 - 85 R N 119.610 - 86 F HN 9.260 - 86 F HA 5.120 - 86 F CA 57.330 - 86 F CB 40.350 - 86 F N 124.980 - 87 S HN 8.020 - 87 S HA 5.000 - 87 S CA 57.690 - 87 S CB 65.990 - 87 S N 124.520 - 88 I HN 8.360 - 88 I HA 4.270 - 88 I CA 61.720 - 88 I CB 39.030 - 88 I N 122.900 - 89 V HN 8.410 - 89 V HA 4.140 - 89 V CA 61.420 - 89 V CB 32.990 - 89 V N 127.420 - 91 S HN 7.850 - 91 S HA 4.260 - 91 S CA 59.960 - 91 S CB 64.870 - 91 S N 121.960 - -S2 -2 0.919070189428 L -3 0.92554814201 Q -4 0.937973836947 Y -5 0.937635996784 R -6 0.93451874066 I -7 0.920361476647 I -8 0.905685396791 V -9 0.889334850534 D -10 0.87960784978 G -11 0.871547994373 R -12 0.856461665611 V -13 0.853654585535 Q -14 0.85998955977 G -15 0.884646187451 V -16 0.902209015423 G -17 0.911570335577 F -18 0.908203710142 R -19 0.908598538688 Y -20 0.914231478591 F -21 0.924139016443 V -22 0.91969752984 Q -23 0.912400854896 M -24 0.905975247994 E -25 0.902854892707 A -26 0.885510311752 D -27 0.857885084047 K -28 0.828468991674 R -29 0.828414034123 K -30 0.854502587567 L -31 0.893524938687 A -32 0.922465300708 G -33 0.92993064121 W -34 0.932124828439 V -35 0.90193633624 K -36 0.848600085501 N -37 0.802926240035 R -40 0.769335942184 G -41 0.805775959729 R -42 0.862428102751 V -43 0.907925262257 E -44 0.919341957722 I -45 0.918165992707 L -46 0.9097657686 A -47 0.88183882394 E -48 0.865277664077 G -49 0.864646641136 P -50 0.889507344643 E -51 0.895705064279 N -52 0.889323503966 A -53 0.874058594028 L -54 0.866393514376 Q -55 0.874984912108 S -56 0.893103886534 F -57 0.912668510794 V -58 0.912909576007 E -59 0.905939247272 A -60 0.900446433111 V -61 0.87734479898 K -62 0.838011542985 N -63 0.801349648154 G -64 0.795005895583 S -65 0.805592230393 P -66 0.803403191331 F -67 0.79293990496 S -68 0.772226046046 K -69 0.775223080136 V -73 0.821452751987 S -74 0.839953000132 V -75 0.850783196017 T -76 0.868789427895 E -77 0.851483197174 S -85 0.838351842716 R -86 0.825848933843 F -87 0.80679334875 S -88 0.742741302588 I -89 0.677200285706 V -91 0.604585732087 S - -pH -7.00 diff --git a/train_model/shifts/6900.tab b/train_model/shifts/6900.tab deleted file mode 100644 index 01d5378..0000000 --- a/train_model/shifts/6900.tab +++ /dev/null @@ -1,833 +0,0 @@ -REMARK 9 Q HN 8.450 22.727 10.329 -REMARK 9 Q HA 4.597 22.727 10.329 -REMARK 9 Q CA 53.822 22.727 10.329 -REMARK 9 Q CB 28.747 22.727 10.329 -REMARK 9 Q CG 33.353 22.727 10.329 -REMARK 9 Q N 123.186 22.727 10.329 -REMARK 61 S HN 7.415 18.070 10.329 -REMARK 61 S HA 4.460 18.070 10.329 -REMARK 61 S CA 59.168 18.070 10.329 -REMARK 61 S CB 64.544 18.070 10.329 -REMARK 61 S N 115.686 18.070 10.329 -REMARK 62 T HN 8.522 24.263 10.329 -REMARK 62 T HA 4.566 24.263 10.329 -REMARK 62 T CA 61.677 24.263 10.329 -REMARK 62 T CB 70.165 24.263 10.329 -REMARK 62 T N 115.379 24.263 10.329 -REMARK 63 G HN 8.498 25.133 10.329 -REMARK 63 G HA2 4.150 25.133 10.329 -REMARK 63 G HA3 4.150 25.133 10.329 -REMARK 63 G CA 45.076 25.133 10.329 -REMARK 63 G N 111.825 25.133 10.329 -REMARK 64 E HN 8.653 22.583 10.329 -REMARK 64 E HA 4.442 22.583 10.329 -REMARK 64 E CA 57.209 22.583 10.329 -REMARK 64 E CB 31.059 22.583 10.329 -REMARK 64 E CG 36.209 22.583 10.329 -REMARK 64 E N 119.485 22.583 10.329 -REMARK 65 S HN 8.269 16.763 10.329 -REMARK 65 S HA 4.318 16.763 10.329 -REMARK 65 S CA 61.618 16.763 10.329 -REMARK 65 S CB 63.004 16.763 10.329 -REMARK 65 S N 115.915 16.763 10.329 -REMARK 105 D HA 4.732 17.917 10.329 -REMARK 105 D CA 55.057 17.917 10.329 -REMARK 105 D CB 42.246 17.917 10.329 -REMARK 106 V HA 4.119 17.127 10.329 -REMARK 106 V CA 62.148 17.127 10.329 -REMARK 106 V CB 32.795 17.127 10.329 -REMARK 107 P HA 4.557 18.140 10.329 -REMARK 107 P CA 62.339 18.140 10.329 -REMARK 107 P CB 34.662 18.140 10.329 -REMARK 107 P CG 24.713 18.140 10.329 -REMARK 108 H HN 8.654 18.110 10.329 -REMARK 108 H HA 4.803 18.110 10.329 -REMARK 108 H CA 56.972 18.110 10.329 -REMARK 108 H CB 28.715 18.110 10.329 -REMARK 108 H N 123.489 18.110 10.329 - -DATA SEQUENCE GPLGSGGQQP VNHLVKEIDM LLKEYLLSGD ISEAEHCLKE LEVPHFHHEL -DATA SEQUENCE VYEAIVMVLE STGESAFKMI LDLLKSLWKS STITIDQMKR GYERIYNEIP -DATA SEQUENCE DINLDVPHSY SVLERFVEEC FQAGIISKQL RDLCPS - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 P HA 4.468 - 2 P CA 63.172 - 2 P CB 32.287 - 2 P CG 27.087 - 3 L HN 8.559 - 3 L HA 4.346 - 3 L CA 55.421 - 3 L CB 42.281 - 3 L CG 27.085 - 3 L N 122.771 - 4 G HN 8.432 - 4 G HA2 4.005 - 4 G HA3 4.005 - 4 G CA 45.383 - 4 G N 110.313 - 5 S HN 8.327 - 5 S HA 4.464 - 5 S CA 58.564 - 5 S CB 63.874 - 5 S N 116.310 - 6 G HN 8.570 - 6 G HA2 4.000 - 6 G HA3 4.000 - 6 G CA 45.626 - 6 G N 111.468 - 7 G HN 8.292 - 7 G HA2 3.974 - 7 G HA3 3.974 - 7 G CA 45.344 - 7 G N 109.057 - 8 Q HN 8.272 - 8 Q HA 4.339 - 8 Q CA 55.691 - 8 Q CB 29.443 - 8 Q CG 33.704 - 8 Q N 120.186 - 10 P HA 4.452 - 10 P CA 62.999 - 10 P CB 32.045 - 10 P CG 27.410 - 11 V HN 8.276 - 11 V HA 3.966 - 11 V CA 62.834 - 11 V CB 32.546 - 11 V N 120.653 - 12 N HN 8.408 - 12 N HA 4.595 - 12 N CA 53.739 - 12 N CB 38.553 - 12 N N 121.830 - 13 H HA 4.429 - 13 H CA 57.763 - 13 H CB 29.940 - 14 L HN 7.832 - 14 L HA 4.094 - 14 L CA 56.617 - 14 L CB 42.019 - 14 L CG 26.847 - 14 L N 121.318 - 15 V HN 7.890 - 15 V HA 3.687 - 15 V CA 65.206 - 15 V CB 31.424 - 15 V N 120.013 - 16 K HA 4.042 - 16 K CA 59.363 - 16 K CB 31.928 - 16 K CG 24.740 - 17 E HA 4.067 - 17 E CA 59.767 - 17 E CB 29.107 - 17 E CG 36.300 - 18 I HN 7.958 - 18 I HA 3.593 - 18 I CA 64.177 - 18 I CB 36.837 - 18 I N 121.995 - 19 D HN 8.332 - 19 D HA 4.325 - 19 D CA 57.979 - 19 D CB 41.591 - 19 D N 121.627 - 20 M HN 8.092 - 20 M HA 4.089 - 20 M CA 58.819 - 20 M CB 32.459 - 20 M CG 32.006 - 20 M N 116.420 - 21 L HN 7.804 - 21 L HA 4.126 - 21 L CA 58.930 - 21 L CB 42.058 - 21 L CG 26.709 - 21 L N 122.445 - 22 L HN 8.329 - 22 L HA 3.991 - 22 L CA 58.051 - 22 L CB 42.018 - 22 L CG 27.078 - 22 L N 123.197 - 23 K HN 8.508 - 23 K HA 3.854 - 23 K CA 60.480 - 23 K CB 32.367 - 23 K CG 26.765 - 23 K N 119.962 - 24 E HN 8.373 - 24 E HA 4.104 - 24 E CA 58.963 - 24 E CB 28.716 - 24 E CG 36.089 - 24 E N 119.294 - 25 Y HN 8.110 - 25 Y HA 4.657 - 25 Y CA 60.359 - 25 Y CB 37.525 - 25 Y N 122.469 - 26 L HN 8.262 - 26 L HA 3.700 - 26 L CA 57.104 - 26 L CB 41.088 - 26 L CG 27.341 - 26 L N 119.641 - 27 L HN 7.235 - 27 L HA 4.218 - 27 L CA 56.549 - 27 L CB 42.775 - 27 L CG 26.581 - 27 L N 117.077 - 28 S HN 8.195 - 28 S HA 4.447 - 28 S CA 59.242 - 28 S CB 65.198 - 28 S N 114.401 - 29 G HN 9.443 - 29 G HA2 3.966 - 29 G HA3 3.168 - 29 G CA 46.343 - 29 G N 114.841 - 30 D HN 8.218 - 30 D HA 4.800 - 30 D CA 53.762 - 30 D CB 40.520 - 30 D N 119.472 - 31 I HN 8.634 - 31 I HA 3.570 - 31 I CA 65.450 - 31 I CB 38.604 - 31 I N 130.419 - 32 S HN 8.208 - 32 S HA 4.308 - 32 S CA 61.683 - 32 S CB 62.476 - 32 S N 116.396 - 33 E HN 8.077 - 33 E HA 4.278 - 33 E CA 58.274 - 33 E CB 29.208 - 33 E CG 35.393 - 33 E N 124.302 - 34 A HN 7.510 - 34 A HA 4.234 - 34 A CA 55.569 - 34 A CB 18.345 - 34 A N 123.678 - 35 E HN 8.502 - 35 E HA 3.591 - 35 E CA 60.345 - 35 E CB 29.853 - 35 E CG 36.777 - 35 E N 117.278 - 36 H HN 8.304 - 36 H HA 4.264 - 36 H CA 59.474 - 36 H CB 28.775 - 36 H N 118.264 - 37 C HN 8.682 - 37 C HA 3.950 - 37 C CA 62.949 - 37 C CB 26.588 - 37 C N 118.780 - 38 L HN 8.243 - 38 L HA 3.886 - 38 L CA 57.746 - 38 L CB 42.009 - 38 L CG 26.632 - 38 L N 120.084 - 39 K HN 8.450 - 39 K HA 4.045 - 39 K CA 60.199 - 39 K CB 31.880 - 39 K CG 26.020 - 39 K N 120.894 - 40 E HN 8.001 - 40 E HA 4.044 - 40 E CA 58.379 - 40 E CB 29.529 - 40 E CG 36.748 - 40 E N 119.289 - 41 L HN 7.482 - 41 L HA 4.081 - 41 L CA 56.681 - 41 L CB 43.125 - 41 L CG 26.133 - 41 L N 118.345 - 42 E HN 7.534 - 42 E HA 3.883 - 42 E CA 56.996 - 42 E CB 27.932 - 42 E CG 36.754 - 42 E N 113.410 - 43 V HA 4.778 - 43 V CA 57.350 - 43 V CB 32.440 - 44 P CA 64.522 - 44 P CB 30.527 - 44 P CG 27.710 - 45 H HN 8.110 - 45 H HA 4.532 - 45 H CA 56.969 - 45 H CB 29.221 - 45 H N 114.670 - 46 F HN 8.292 - 46 F HA 4.957 - 46 F CA 55.665 - 46 F CB 40.827 - 46 F N 119.871 - 47 H HA 4.381 - 47 H CA 58.495 - 47 H CB 28.599 - 48 H HN 9.270 - 48 H HA 4.284 - 48 H CA 59.128 - 48 H CB 31.446 - 48 H N 119.094 - 49 E HN 6.717 - 49 E HA 4.125 - 49 E CA 57.799 - 49 E CB 28.094 - 49 E N 122.052 - 50 L HN 7.048 - 50 L HA 3.906 - 50 L CA 58.571 - 50 L CB 40.411 - 50 L CG 27.518 - 50 L N 120.252 - 51 V HN 7.401 - 51 V HA 3.159 - 51 V CA 67.638 - 51 V CB 32.251 - 51 V N 118.568 - 52 Y HN 7.919 - 52 Y HA 3.733 - 52 Y CA 61.738 - 52 Y CB 39.389 - 52 Y N 117.218 - 53 E HN 8.522 - 53 E HA 3.460 - 53 E CA 59.155 - 53 E CB 28.590 - 53 E CG 35.270 - 53 E N 116.712 - 54 A HN 8.559 - 54 A HA 3.842 - 54 A CA 55.245 - 54 A CB 17.436 - 54 A N 121.816 - 55 I HN 7.670 - 55 I HA 2.910 - 55 I CA 65.936 - 55 I CB 36.816 - 55 I N 117.557 - 56 V HN 8.028 - 56 V HA 3.055 - 56 V CA 68.434 - 56 V CB 30.765 - 56 V N 121.758 - 57 M HN 7.706 - 57 M HA 3.959 - 57 M CA 59.847 - 57 M CB 31.705 - 57 M CG 33.779 - 57 M N 116.718 - 58 V HN 7.409 - 58 V HA 3.215 - 58 V CA 67.129 - 58 V CB 31.098 - 58 V N 119.930 - 59 L HN 8.106 - 59 L HA 3.889 - 59 L CA 57.827 - 59 L CB 40.818 - 59 L N 119.905 - 60 E HN 8.087 - 60 E HA 4.161 - 60 E CA 56.877 - 60 E CB 30.333 - 60 E CG 36.463 - 60 E N 114.332 - 66 A HN 8.554 - 66 A HA 3.994 - 66 A CA 55.922 - 66 A CB 17.478 - 66 A N 124.927 - 67 F HN 8.278 - 67 F HA 3.970 - 67 F CA 61.383 - 67 F CB 39.201 - 67 F N 118.573 - 68 K HN 8.020 - 68 K HA 4.167 - 68 K CA 59.429 - 68 K CB 32.683 - 68 K CG 25.268 - 68 K N 117.833 - 69 M HN 8.680 - 69 M HA 4.399 - 69 M CA 59.698 - 69 M CB 33.146 - 69 M CG 33.067 - 69 M N 116.933 - 70 I HN 9.379 - 70 I HA 4.048 - 70 I CA 62.598 - 70 I CB 34.103 - 70 I N 125.083 - 71 L HN 8.258 - 71 L HA 3.947 - 71 L CA 59.793 - 71 L CB 41.538 - 71 L CG 27.622 - 71 L N 124.290 - 72 D HN 8.364 - 72 D HA 4.427 - 72 D CA 57.833 - 72 D CB 39.981 - 72 D N 117.413 - 73 L HN 7.847 - 73 L HA 3.915 - 73 L CA 58.535 - 73 L CB 41.434 - 73 L CG 26.603 - 73 L N 122.605 - 74 L HN 8.628 - 74 L HA 3.870 - 74 L CA 58.545 - 74 L CB 41.230 - 74 L CG 26.791 - 74 L N 118.029 - 75 K HN 8.743 - 75 K HA 4.028 - 75 K CA 60.671 - 75 K CB 32.723 - 75 K CG 25.414 - 75 K N 117.628 - 76 S HN 7.851 - 76 S HA 4.251 - 76 S CA 62.370 - 76 S CB 63.419 - 76 S N 114.588 - 77 L HN 8.589 - 77 L HA 4.180 - 77 L CA 57.314 - 77 L CB 41.691 - 77 L CG 26.782 - 77 L N 120.066 - 78 W HN 8.515 - 78 W HA 4.728 - 78 W CA 60.108 - 78 W CB 29.494 - 78 W N 121.080 - 79 K HN 8.555 - 79 K HA 3.746 - 79 K CA 59.467 - 79 K CB 32.105 - 79 K CG 25.443 - 79 K N 122.635 - 80 S HN 8.097 - 80 S HA 4.425 - 80 S CA 58.003 - 80 S CB 63.724 - 80 S N 112.146 - 81 S HN 7.794 - 81 S HA 4.074 - 81 S CA 59.485 - 81 S CB 61.378 - 81 S N 114.496 - 82 T HN 8.280 - 82 T HA 4.044 - 82 T CA 66.032 - 82 T CB 68.171 - 82 T N 118.195 - 83 I HN 7.058 - 83 I HA 4.984 - 83 I CA 59.260 - 83 I CB 39.564 - 83 I N 117.505 - 84 T HA 4.481 - 84 T CA 60.591 - 84 T CB 71.451 - 85 I HN 9.022 - 85 I HA 4.119 - 85 I CA 64.980 - 85 I CB 38.307 - 85 I N 121.242 - 86 D HN 8.411 - 86 D HA 4.468 - 86 D CA 57.365 - 86 D CB 41.121 - 86 D N 119.330 - 87 Q HN 7.510 - 87 Q HA 4.051 - 87 Q CA 58.674 - 87 Q CB 28.735 - 87 Q N 120.127 - 88 M HN 8.354 - 88 M HA 4.309 - 88 M CA 58.398 - 88 M CB 32.844 - 88 M CG 32.538 - 88 M N 119.189 - 89 K HN 8.454 - 89 K HA 3.950 - 89 K CA 59.946 - 89 K CB 32.816 - 89 K CG 24.595 - 89 K N 118.794 - 90 R HN 7.708 - 90 R HA 4.177 - 90 R CA 58.999 - 90 R CB 30.325 - 90 R CG 27.446 - 90 R N 116.723 - 91 G HN 8.160 - 91 G HA2 3.985 - 91 G HA3 3.750 - 91 G CA 48.188 - 91 G N 106.703 - 92 Y HN 8.185 - 92 Y HA 3.673 - 92 Y CA 62.604 - 92 Y CB 38.423 - 92 Y N 120.161 - 93 E HN 8.635 - 93 E HA 3.667 - 93 E CA 60.155 - 93 E CB 29.458 - 93 E CG 37.622 - 93 E N 116.706 - 94 R HN 7.666 - 94 R HA 4.147 - 94 R CA 60.046 - 94 R CB 30.694 - 94 R CG 27.097 - 94 R N 118.338 - 95 I HN 7.429 - 95 I HA 4.019 - 95 I CA 61.992 - 95 I CB 35.720 - 95 I N 120.175 - 96 Y HN 8.851 - 96 Y HA 4.381 - 96 Y CA 57.538 - 96 Y CB 35.761 - 96 Y N 120.061 - 97 N HN 7.944 - 97 N HA 4.652 - 97 N CA 55.540 - 97 N CB 39.508 - 97 N N 115.461 - 98 E HN 7.959 - 98 E HA 4.567 - 98 E CA 57.012 - 98 E CB 31.333 - 98 E CG 36.612 - 98 E N 117.944 - 99 I HN 8.272 - 99 I HA 4.260 - 99 I CA 62.986 - 99 I CB 38.773 - 99 I N 122.538 - 100 P HA 4.435 - 100 P CA 66.156 - 100 P CB 30.864 - 100 P CG 28.341 - 101 D HN 7.583 - 101 D HA 4.645 - 101 D CA 56.000 - 101 D CB 41.234 - 101 D N 116.285 - 102 I HN 8.004 - 102 I HA 3.926 - 102 I CA 64.244 - 102 I CB 38.943 - 102 I N 123.348 - 103 N HN 8.577 - 103 N HA 4.627 - 103 N CA 54.673 - 103 N CB 39.875 - 103 N N 117.975 - 104 L HN 7.401 - 104 L HA 4.208 - 104 L CA 56.329 - 104 L CB 42.037 - 104 L CG 26.580 - 104 L N 118.004 - 109 S HA 4.133 - 109 S CA 62.654 - 109 S CB 63.026 - 110 Y HN 8.323 - 110 Y HA 4.089 - 110 Y CA 62.665 - 110 Y CB 37.507 - 110 Y N 121.464 - 111 S HN 7.833 - 111 S HA 4.299 - 111 S CA 61.578 - 111 S CB 62.817 - 111 S N 114.366 - 112 V HN 7.787 - 112 V HA 3.815 - 112 V CA 66.719 - 112 V CB 31.622 - 112 V N 123.344 - 113 L HN 8.412 - 113 L HA 4.028 - 113 L CA 58.538 - 113 L CB 41.145 - 113 L CG 26.963 - 113 L N 120.689 - 114 E HN 8.455 - 114 E HA 4.190 - 114 E CA 59.527 - 114 E CB 28.352 - 114 E CG 35.928 - 114 E N 117.249 - 115 R HN 7.854 - 115 R HA 4.280 - 115 R CA 59.608 - 115 R CB 30.854 - 115 R CG 28.212 - 115 R N 120.006 - 116 F HN 9.181 - 116 F HA 4.025 - 116 F CA 62.964 - 116 F CB 39.418 - 116 F N 122.714 - 117 V HN 9.649 - 117 V HA 3.590 - 117 V CA 67.582 - 117 V CB 31.839 - 117 V N 121.497 - 118 E HN 8.234 - 118 E HA 4.338 - 118 E CA 59.639 - 118 E CB 28.722 - 118 E CG 34.918 - 118 E N 122.302 - 119 E HN 8.295 - 119 E HA 4.083 - 119 E CA 59.839 - 119 E CB 28.742 - 119 E CG 36.449 - 119 E N 119.162 - 120 C HN 8.313 - 120 C HA 3.700 - 120 C CA 64.048 - 120 C CB 26.226 - 120 C N 119.554 - 121 F HN 8.656 - 121 F HA 4.240 - 121 F CA 60.497 - 121 F CB 38.978 - 121 F N 122.966 - 122 Q HN 8.906 - 122 Q HA 3.581 - 122 Q CA 58.367 - 122 Q CB 27.483 - 122 Q CG 33.140 - 122 Q N 121.984 - 123 A HN 7.511 - 123 A HA 4.283 - 123 A CA 52.175 - 123 A CB 19.002 - 123 A N 118.315 - 124 G HN 7.626 - 124 G HA2 3.948 - 124 G HA3 3.768 - 124 G CA 45.202 - 124 G N 106.394 - 125 I HN 7.177 - 125 I HA 2.788 - 125 I CA 61.619 - 125 I CB 37.972 - 125 I N 111.979 - 126 I HN 6.455 - 126 I HA 4.298 - 126 I CA 58.581 - 126 I CB 42.100 - 126 I N 107.625 - 127 S HN 7.937 - 127 S HA 4.492 - 127 S CA 56.739 - 127 S CB 65.561 - 127 S N 117.134 - 128 K HN 9.050 - 128 K HA 3.306 - 128 K CA 59.120 - 128 K CB 32.300 - 128 K CG 24.747 - 128 K N 122.252 - 129 Q HN 8.137 - 129 Q HA 3.967 - 129 Q CA 59.379 - 129 Q CB 27.963 - 129 Q CG 34.042 - 129 Q N 116.968 - 130 L HN 7.627 - 130 L HA 4.215 - 130 L CA 57.097 - 130 L CB 42.290 - 130 L CG 27.003 - 130 L N 120.291 - 131 R HN 8.094 - 131 R HA 3.706 - 131 R CA 58.901 - 131 R CB 28.804 - 131 R CG 25.817 - 131 R N 123.994 - 132 D HN 8.666 - 132 D HA 4.279 - 132 D CA 56.281 - 132 D CB 39.846 - 132 D N 120.495 - 133 L HN 7.088 - 133 L HA 4.100 - 133 L CA 54.742 - 133 L CB 43.360 - 133 L CG 26.661 - 133 L N 119.986 - 134 C HN 7.130 - 134 C HA 3.063 - 134 C CA 56.985 - 134 C CB 27.289 - 134 C N 122.675 - 135 P HA 4.197 - 135 P CA 64.498 - 135 P CB 32.659 - 135 P CG 27.567 - -S2 -2 0.141355790888 P -3 0.143761107175 L -4 0.157501557047 G -5 0.169203995927 S -6 0.167896799926 G -7 0.149795307048 G -8 0.153981651213 Q -10 0.264475702559 P -11 0.392003727127 V -12 0.544628519026 N -13 0.734356710871 H -14 0.797195641058 L -15 0.839675490512 V -16 0.854375051279 K -17 0.878144826665 E -18 0.892380147369 I -19 0.901962183414 D -20 0.888081616068 M -21 0.877378867129 L -22 0.866297845222 L -23 0.864283296145 K -24 0.855145358353 E -25 0.839845545216 Y -26 0.81245992847 L -27 0.78832434901 L -28 0.755265652472 S -29 0.77986510329 G -30 0.809127240654 D -31 0.868503981066 I -32 0.858474191567 S -33 0.861076111013 E -34 0.866425171053 A -35 0.897002836399 E -36 0.909823054665 H -37 0.909181084387 C -38 0.891066451836 L -39 0.870427334705 K -40 0.855478758655 E -41 0.860281980642 L -42 0.873248943417 E -43 0.876398210868 V -44 0.855918674205 P -45 0.839661534128 H -46 0.845331847888 F -47 0.863440790584 H -48 0.883665768758 H -49 0.894911038955 E -50 0.913433269808 L -51 0.927849083752 V -52 0.930451775608 Y -53 0.929856606996 E -54 0.930933375371 A -55 0.940158747499 I -56 0.944728229702 V -57 0.940269408168 M -58 0.923215585334 V -59 0.884899179583 L -60 0.833064482103 E -66 0.879187817567 A -67 0.879174084177 F -68 0.86624963589 K -69 0.8653923677 M -70 0.871421764865 I -71 0.890130635793 L -72 0.898573840136 D -73 0.898677563147 L -74 0.896404343858 L -75 0.885678792658 K -76 0.863972020035 S -77 0.844632809567 L -78 0.824050374967 W -79 0.819871160159 K -80 0.819223163544 S -81 0.847956855496 S -82 0.872313382127 T -83 0.885856198728 I -84 0.877913861097 T -85 0.873678200595 I -86 0.873334460336 D -87 0.867287828527 Q -88 0.862377207723 M -89 0.859748926116 K -90 0.869132766799 R -91 0.883044144346 G -92 0.901013448653 Y -93 0.896513983244 E -94 0.855921399964 R -95 0.808213491383 I -96 0.779370984942 Y -97 0.778691343969 N -98 0.784497542091 E -99 0.804276972143 I -100 0.820414936314 P -101 0.834253130124 D -102 0.81084758885 I -103 0.773912172723 N -104 0.736004867168 L -109 0.898458805024 S -110 0.89800236918 Y -111 0.89002438328 S -112 0.886281898795 V -113 0.877672089069 L -114 0.881275589788 E -115 0.889927456319 R -116 0.904779144702 F -117 0.905879791917 V -118 0.904708962919 E -119 0.903177802052 E -120 0.907991632529 C -121 0.884323075657 F -122 0.833843600661 Q -123 0.799712496606 A -124 0.811838426653 G -125 0.859453622408 I -126 0.897009323507 I -127 0.898178780457 S -128 0.890834393507 K -129 0.880393654639 Q -130 0.874213246722 L -131 0.868268143627 R -132 0.874878883304 D -133 0.874156889435 L -134 0.865094039578 C -135 0.852714497592 P - -pH -6.50 diff --git a/train_model/shifts/6911.tab b/train_model/shifts/6911.tab deleted file mode 100644 index 19a4d87..0000000 --- a/train_model/shifts/6911.tab +++ /dev/null @@ -1,740 +0,0 @@ -REMARK 19 F HN 8.914 39.133 19.511 -REMARK 19 F HA 5.290 39.133 19.511 -REMARK 19 F CA 57.536 39.133 19.511 -REMARK 19 F CB 39.788 39.133 19.511 -REMARK 19 F N 124.872 39.133 19.511 -REMARK 20 I HN 8.798 35.663 19.511 -REMARK 20 I HA 4.269 35.663 19.511 -REMARK 20 I CA 59.286 35.663 19.511 -REMARK 20 I CB 41.538 35.663 19.511 -REMARK 20 I N 124.365 35.663 19.511 -REMARK 21 H HN 8.406 33.157 19.511 -REMARK 21 H HA 5.480 33.157 19.511 -REMARK 21 H CA 54.537 33.157 19.511 -REMARK 21 H CB 32.539 33.157 19.511 -REMARK 21 H N 125.536 33.157 19.511 -REMARK 39 D HN 8.522 46.777 19.511 -REMARK 39 D HA 4.566 46.777 19.511 -REMARK 39 D CA 56.286 46.777 19.511 -REMARK 39 D CB 41.038 46.777 19.511 -REMARK 39 D N 120.696 46.777 19.511 -REMARK 40 E HN 7.428 44.557 19.511 -REMARK 40 E HA 4.497 44.557 19.511 -REMARK 40 E CA 52.787 44.557 19.511 -REMARK 40 E CB 31.039 44.557 19.511 -REMARK 40 E CG 33.500 44.557 19.511 -REMARK 40 E N 117.300 44.557 19.511 -REMARK 41 P HA 4.031 39.077 19.511 -REMARK 41 P CA 63.036 39.077 19.511 -REMARK 41 P CB 31.539 39.077 19.511 -REMARK 41 P CG 25.251 39.077 19.511 -REMARK 42 D HN 7.679 34.280 19.511 -REMARK 42 D HA 2.906 34.280 19.511 -REMARK 42 D CA 52.537 34.280 19.511 -REMARK 42 D CB 37.788 34.280 19.511 -REMARK 42 D N 115.973 34.280 19.511 -REMARK 73 D HA 4.239 35.733 19.511 -REMARK 73 D CA 55.536 35.733 19.511 -REMARK 73 D CB 40.038 35.733 19.511 -REMARK 74 T HN 7.876 31.233 19.511 -REMARK 74 T HA 4.286 31.233 19.511 -REMARK 74 T CA 62.036 31.233 19.511 -REMARK 74 T CB 70.035 31.233 19.511 -REMARK 74 T N 117.456 31.233 19.511 -REMARK 103 R HN 9.762 33.277 19.511 -REMARK 103 R CA 56.328 33.277 19.511 -REMARK 103 R CB 32.930 33.277 19.511 -REMARK 103 R N 136.660 33.277 19.511 - -DATA SEQUENCE GAMGKPFFTR NPSELKGKFI HTKLRKSSRG FGFTVVGGDE PDEFLQIKSL -DATA SEQUENCE VLDGPAALDG KMETGDVIVS VNDTCVLGHT HAQVVKIFQS IPIGASVDLE -DATA SEQUENCE LCRGYPLPFD PDDPNTSLVT SVAILDKEP - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 5 K HA 4.286 - 5 K CA 54.787 - 5 K CB 33.289 - 5 K CG 25.289 - 6 P HA 4.448 - 6 P CA 62.536 - 6 P CB 31.789 - 6 P CG 27.289 - 7 F HN 8.231 - 7 F HA 4.326 - 7 F CA 57.786 - 7 F CB 39.538 - 7 F N 121.076 - 8 F HN 8.143 - 8 F HA 4.765 - 8 F CB 42.038 - 8 F N 126.551 - 9 T HA 3.738 - 9 T CA 58.786 - 9 T CB 68.035 - 10 R HN 7.739 - 10 R HA 4.057 - 10 R CA 55.536 - 10 R CB 31.039 - 10 R CG 28.289 - 10 R N 119.603 - 11 N HN 8.452 - 11 N HA 5.059 - 11 N CA 49.037 - 11 N CB 39.288 - 11 N N 120.735 - 12 P HA 4.145 - 12 P CA 64.536 - 12 P CB 31.789 - 12 P CG 27.039 - 13 S HN 7.827 - 13 S HA 4.231 - 13 S CA 60.286 - 13 S CB 62.536 - 13 S N 110.235 - 14 E HN 7.958 - 14 E HA 4.293 - 14 E CA 55.536 - 14 E CB 30.289 - 14 E CG 36.788 - 14 E N 119.447 - 15 L HN 7.131 - 15 L HA 4.350 - 15 L CA 55.037 - 15 L CB 42.538 - 15 L CG 27.789 - 15 L N 119.681 - 16 K HN 8.228 - 16 K HA 4.481 - 16 K CA 54.037 - 16 K CB 33.039 - 16 K CG 24.290 - 16 K N 121.984 - 17 G HN 7.327 - 17 G HA2 3.947 - 17 G HA3 3.576 - 17 G CA 44.288 - 17 G N 106.488 - 18 K HN 7.977 - 18 K HA 4.492 - 18 K CA 54.037 - 18 K CB 34.789 - 18 K CG 24.290 - 18 K N 120.071 - 22 T HN 8.443 - 22 T HA 4.568 - 22 T CA 59.786 - 22 T CB 68.785 - 22 T N 116.285 - 23 K HN 7.871 - 23 K HA 5.521 - 23 K CA 54.287 - 23 K CB 34.789 - 23 K CG 24.040 - 23 K N 126.355 - 24 L HN 8.434 - 24 L HA 4.914 - 24 L CA 52.287 - 24 L CB 46.537 - 24 L CG 26.289 - 24 L N 122.491 - 25 R HN 8.656 - 25 R HA 4.741 - 25 R CA 54.537 - 25 R CB 31.039 - 25 R CG 27.289 - 25 R N 123.311 - 26 K HN 8.699 - 26 K HA 3.049 - 26 K CA 57.786 - 26 K CB 32.789 - 26 K CG 25.289 - 26 K N 126.511 - 27 S HN 7.460 - 27 S HA 4.851 - 27 S CA 56.786 - 27 S CB 66.535 - 27 S N 125.419 - 28 S HA 4.032 - 28 S CA 61.286 - 28 S CB 62.036 - 29 R HA 4.462 - 29 R CA 54.787 - 29 R CB 29.789 - 29 R CG 26.789 - 30 G HA2 4.313 - 30 G HA3 3.433 - 30 G CA 44.538 - 31 F HA 4.459 - 31 F CA 59.286 - 31 F CB 41.038 - 32 G HA2 4.167 - 32 G HA3 3.816 - 32 G CA 45.787 - 33 F HN 7.155 - 33 F HA 5.634 - 33 F CA 55.536 - 33 F CB 41.538 - 33 F N 115.582 - 34 T HN 8.544 - 34 T HA 4.789 - 34 T CA 59.786 - 34 T CB 71.035 - 34 T N 113.123 - 35 V HN 9.011 - 35 V HA 5.160 - 35 V CA 60.536 - 35 V CB 35.039 - 35 V N 122.179 - 36 V HN 9.330 - 36 V HA 4.718 - 36 V CA 59.286 - 36 V CB 35.288 - 36 V N 122.374 - 37 G HN 8.095 - 37 G HA2 5.094 - 37 G HA3 3.794 - 37 G CA 43.288 - 37 G N 110.352 - 38 G HN 7.547 - 38 G HA2 3.952 - 38 G HA3 3.952 - 38 G CA 46.287 - 38 G N 102.780 - 43 E HN 6.943 - 43 E HA 4.063 - 43 E CA 53.787 - 43 E CB 33.539 - 43 E CG 35.788 - 43 E N 114.763 - 44 F HN 8.566 - 44 F HA 4.924 - 44 F CA 55.786 - 44 F CB 40.038 - 44 F N 121.086 - 45 L HN 9.254 - 45 L HA 4.899 - 45 L CA 53.287 - 45 L CB 42.538 - 45 L CG 26.289 - 45 L N 122.999 - 46 Q HN 9.120 - 46 Q HA 5.597 - 46 Q CA 52.537 - 46 Q CB 36.288 - 46 Q CG 37.538 - 46 Q N 120.579 - 47 I HN 8.512 - 47 I HA 4.121 - 47 I CA 58.786 - 47 I CB 35.039 - 47 I N 118.978 - 48 K HN 9.175 - 48 K HA 4.436 - 48 K CA 56.036 - 48 K CB 33.539 - 48 K N 131.586 - 49 S HN 7.297 - 49 S HA 4.556 - 49 S CA 56.786 - 49 S CB 65.036 - 49 S N 109.728 - 50 L HN 8.500 - 50 L HA 4.961 - 50 L CA 53.537 - 50 L CB 44.038 - 50 L CG 27.539 - 50 L N 120.634 - 51 V HN 7.533 - 51 V HA 3.912 - 51 V CA 61.786 - 51 V CB 32.539 - 51 V N 122.569 - 52 L HN 8.777 - 52 L HA 3.869 - 52 L CA 57.536 - 52 L CB 41.538 - 52 L CG 26.539 - 52 L N 130.688 - 53 D HN 8.443 - 53 D HA 4.389 - 53 D CA 54.037 - 53 D CB 39.288 - 53 D N 116.948 - 54 G HN 7.606 - 54 G HA2 4.452 - 54 G HA3 3.540 - 54 G CA 44.538 - 54 G N 105.746 - 55 P HA 4.205 - 55 P CA 65.535 - 55 P CB 32.039 - 55 P CG 28.289 - 56 A HN 7.643 - 56 A HA 4.157 - 56 A CA 55.037 - 56 A CB 19.290 - 56 A N 118.978 - 57 A HN 9.596 - 57 A HA 4.069 - 57 A CA 54.537 - 57 A CB 18.790 - 57 A N 124.898 - 58 L HN 8.127 - 58 L HA 3.995 - 58 L CA 57.036 - 58 L CB 41.288 - 58 L CG 26.789 - 58 L N 117.963 - 59 D HN 7.634 - 59 D HA 4.391 - 59 D CA 56.286 - 59 D CB 43.538 - 59 D N 117.807 - 60 G HN 7.282 - 60 G HA2 3.818 - 60 G HA3 3.818 - 60 G CA 46.537 - 60 G N 102.624 - 61 K HN 7.711 - 61 K HA 4.270 - 61 K CA 57.286 - 61 K CB 33.539 - 61 K N 117.885 - 62 M HN 8.557 - 62 M HA 3.848 - 62 M CA 55.536 - 62 M CB 35.788 - 62 M CG 30.789 - 62 M N 119.408 - 63 E HN 8.411 - 63 E CA 54.161 - 63 E CB 33.833 - 63 E N 121.203 - 64 T HN 8.462 - 64 T HA 3.555 - 64 T CA 63.536 - 64 T CB 68.285 - 64 T N 114.177 - 65 G HN 10.048 - 65 G HA2 4.563 - 65 G HA3 3.268 - 65 G CA 44.288 - 65 G N 113.943 - 66 D HN 7.879 - 66 D HA 4.436 - 66 D CA 56.036 - 66 D CB 40.538 - 66 D N 124.716 - 67 V HN 8.621 - 67 V HA 4.418 - 67 V CA 60.536 - 67 V CB 33.789 - 67 V N 122.179 - 68 I HN 8.415 - 68 I HA 3.778 - 68 I CA 62.536 - 68 I CB 37.038 - 68 I N 125.692 - 69 V HN 8.731 - 69 V HA 3.824 - 69 V CA 63.786 - 69 V CB 32.789 - 69 V N 127.878 - 70 S HN 7.752 - 70 S HA 5.251 - 70 S CA 56.786 - 70 S CB 65.785 - 70 S N 109.962 - 71 V HN 8.242 - 71 V HA 4.407 - 71 V CA 60.786 - 71 V CB 34.039 - 71 V N 120.813 - 72 N HN 9.879 - 72 N HA 4.535 - 72 N CA 54.287 - 72 N CB 36.038 - 72 N N 127.487 - 75 C HN 8.973 - 75 C HA 4.482 - 75 C CA 59.536 - 75 C CB 27.039 - 75 C N 128.463 - 76 V HN 8.672 - 76 V HA 3.878 - 76 V CA 59.536 - 76 V CB 30.539 - 76 V N 121.047 - 77 L HN 7.664 - 77 L HA 4.546 - 77 L CA 56.286 - 77 L CB 40.538 - 77 L CG 25.789 - 77 L N 123.272 - 78 G HN 9.755 - 78 G HA2 4.580 - 78 G HA3 3.784 - 78 G CA 45.537 - 78 G N 116.597 - 79 H HN 8.314 - 79 H CA 56.146 - 79 H CB 31.123 - 79 H N 122.290 - 80 T HN 8.477 - 80 T HA 4.452 - 80 T CA 59.786 - 80 T CB 70.785 - 80 T N 109.415 - 81 H HN 9.051 - 81 H HA 3.949 - 81 H CA 60.536 - 81 H CB 29.539 - 81 H N 121.789 - 82 A HN 8.434 - 82 A HA 3.958 - 82 A CA 54.787 - 82 A CB 18.040 - 82 A N 118.588 - 83 Q HN 7.647 - 83 Q HA 3.890 - 83 Q CA 58.536 - 83 Q CB 29.289 - 83 Q CG 34.539 - 83 Q N 115.856 - 84 V HN 8.059 - 84 V HA 3.788 - 84 V CA 65.285 - 84 V CB 31.289 - 84 V N 120.461 - 85 V HN 8.456 - 85 V HA 3.667 - 85 V CA 66.785 - 85 V CB 31.039 - 85 V N 121.593 - 86 K HN 7.268 - 86 K HA 4.035 - 86 K CA 59.036 - 86 K CB 31.789 - 86 K CG 24.790 - 86 K N 119.056 - 87 I HN 7.190 - 87 I HA 3.638 - 87 I CA 65.285 - 87 I CB 37.538 - 87 I N 119.837 - 88 F HN 7.826 - 88 F HA 4.599 - 88 F CA 59.286 - 88 F CB 37.288 - 88 F N 117.924 - 89 Q HN 8.886 - 89 Q HA 3.990 - 89 Q CA 58.286 - 89 Q CB 28.539 - 89 Q CG 33.789 - 89 Q N 118.978 - 90 S HN 7.551 - 90 S HA 4.244 - 90 S CA 59.536 - 90 S CB 63.536 - 90 S N 112.694 - 91 I HN 7.131 - 91 I HA 4.297 - 91 I CA 58.536 - 91 I CB 38.538 - 91 I N 125.614 - 92 P HA 4.405 - 92 P CA 62.536 - 92 P CB 32.039 - 92 P CG 27.289 - 93 I HN 8.248 - 93 I HA 3.046 - 93 I CA 64.286 - 93 I CB 37.038 - 93 I N 120.813 - 94 G HN 8.534 - 94 G HA2 4.322 - 94 G HA3 3.013 - 94 G CA 44.538 - 94 G N 116.051 - 95 A HN 7.917 - 95 A HA 4.630 - 95 A CA 51.037 - 95 A CB 19.790 - 95 A N 124.248 - 96 S HN 8.237 - 96 S HA 5.744 - 96 S CA 57.036 - 96 S CB 65.785 - 96 S N 112.226 - 97 V HN 8.946 - 97 V HA 4.799 - 97 V CA 58.536 - 97 V CB 35.538 - 97 V N 120.383 - 98 D HN 8.292 - 98 D HA 5.163 - 98 D CA 53.287 - 98 D CB 42.538 - 98 D N 125.497 - 99 L HN 9.033 - 99 L HA 5.060 - 99 L CA 53.287 - 99 L CB 45.537 - 99 L CG 26.289 - 99 L N 123.935 - 100 E HN 7.981 - 100 E HA 4.883 - 100 E CA 54.787 - 100 E CB 32.539 - 100 E CG 36.038 - 100 E N 122.374 - 101 L HN 9.325 - 101 L HA 5.539 - 101 L CA 52.287 - 101 L CB 44.538 - 101 L CG 27.039 - 101 L N 126.238 - 102 C HN 8.969 - 102 C HA 4.843 - 102 C CA 56.536 - 102 C CB 28.539 - 102 C N 118.471 - 104 G HN 8.640 - 104 G HA2 4.236 - 104 G HA3 3.395 - 104 G CA 45.038 - 104 G N 115.621 - 105 Y HN 9.504 - 105 Y HA 4.701 - 105 Y CA 56.286 - 105 Y CB 36.788 - 105 Y N 123.974 - 106 P HA 4.519 - 106 P CA 61.786 - 106 P CB 31.789 - 107 L HN 8.557 - 107 L HA 4.402 - 107 L CA 53.239 - 107 L CB 41.788 - 107 L CG 27.289 - 107 L N 122.452 - 108 P HA 4.466 - 108 P CA 62.536 - 108 P CB 32.289 - 108 P CG 27.039 - 109 F HN 8.338 - 109 F HA 4.308 - 109 F CA 58.536 - 109 F CB 39.038 - 109 F N 121.437 - 110 D HN 7.016 - 110 D HA 3.085 - 110 D CA 57.536 - 110 D CB 41.538 - 110 D N 124.599 - 111 P HA 4.099 - 111 P CA 63.286 - 111 P CB 32.039 - 111 P CG 26.539 - 112 D HN 8.041 - 112 D HA 4.564 - 112 D CA 54.037 - 112 D CB 40.788 - 112 D N 117.690 - 113 D HN 7.519 - 113 D HA 4.801 - 113 D CA 51.287 - 113 D CB 41.288 - 113 D N 120.930 - 114 P HA 4.384 - 114 P CA 63.536 - 114 P CB 32.039 - 115 N HN 8.443 - 115 N HA 4.645 - 115 N CA 53.537 - 115 N CB 38.288 - 115 N N 117.183 - 116 T HN 7.849 - 116 T HA 4.327 - 116 T CA 61.536 - 116 T CB 69.285 - 116 T N 113.006 - 117 S HA 4.446 - 117 S CA 58.286 - 117 S CB 63.536 - 118 L HN 8.068 - 118 L HA 4.284 - 118 L CA 55.037 - 118 L CB 42.038 - 118 L N 123.857 - 119 V HN 8.021 - 119 V HA 4.105 - 119 V CA 62.036 - 119 V CB 32.539 - 119 V N 121.171 - 120 T HA 4.285 - 120 T CA 62.036 - 120 T CB 69.285 - 121 S HA 4.439 - 121 S CA 58.036 - 121 S CB 63.536 - 122 V HN 8.021 - 122 V HA 4.065 - 122 V CA 61.786 - 122 V CB 32.539 - 122 V N 121.769 - 123 A HN 8.210 - 123 A HA 4.278 - 123 A CA 52.037 - 123 A CB 19.040 - 123 A N 127.682 - 124 I HN 8.050 - 124 I HA 4.047 - 124 I CA 60.786 - 124 I CB 38.288 - 124 I N 120.813 - 125 L HN 8.201 - 125 L HA 4.316 - 125 L CA 54.537 - 125 L CB 42.288 - 125 L CG 26.539 - 125 L N 126.472 - 126 D HN 8.187 - 126 D HA 4.495 - 126 D CA 54.037 - 126 D CB 40.788 - 126 D N 121.281 - 127 K HN 7.967 - 127 K HA 4.263 - 127 K CA 55.536 - 127 K CB 33.289 - 127 K CG 24.040 - 127 K N 120.774 - 128 E HN 8.370 - 128 E HA 4.467 - 128 E CA 54.037 - 128 E CB 29.289 - 128 E CG 35.788 - 128 E N 124.482 - -S2 -5 0.429693525945 K -6 0.489128518421 P -7 0.593006612727 F -8 0.757082393656 F -9 0.832236632662 T -10 0.808997913164 R -11 0.790866124155 N -12 0.76046383066 P -13 0.746761023798 S -14 0.717200469262 E -15 0.716926819069 L -16 0.744518652834 K -17 0.781852897522 G -18 0.811192939141 K -22 0.867651510679 T -23 0.897623853592 K -24 0.903791252255 L -25 0.899620491577 R -26 0.901274315115 K -27 0.899481698989 S -28 0.897478560613 S -29 0.873887743416 R -30 0.838755943601 G -31 0.8277050075 F -32 0.833929818433 G -33 0.87458579765 F -34 0.894106198272 T -35 0.912271161367 V -36 0.900537076684 V -37 0.87555875299 G -38 0.824329181535 G -43 0.879617699584 E -44 0.888070799298 F -45 0.903256886754 L -46 0.913048274777 Q -47 0.875806400113 I -48 0.848398728939 K -49 0.826762458393 S -50 0.83757177562 L -51 0.828734842438 V -52 0.830060260089 L -53 0.821425504358 D -54 0.831302912772 G -55 0.828065929704 P -56 0.82943299637 A -57 0.836602834698 A -58 0.847282743079 L -59 0.849133916265 D -60 0.810210220163 G -61 0.797556822716 K -62 0.810794717387 M -63 0.858992317617 E -64 0.887489697726 T -65 0.895579412656 G -66 0.888905822052 D -67 0.866187187873 V -68 0.856661183214 I -69 0.85621812502 V -70 0.86958746166 S -71 0.851927905555 V -72 0.833491856756 N -75 0.808687616504 C -76 0.824114391279 V -77 0.822985393488 L -78 0.826996182331 G -79 0.838761863111 H -80 0.864913018574 T -81 0.894942707403 H -82 0.892551874526 A -83 0.889710106589 Q -84 0.881167704781 V -85 0.891404828029 V -86 0.88761101164 K -87 0.882659920064 I -88 0.847934833362 F -89 0.813508119308 Q -90 0.750628912311 S -91 0.758628527297 I -92 0.785378091754 P -93 0.856082480494 I -94 0.870314998242 G -95 0.884322011846 A -96 0.896422276163 S -97 0.907785474822 V -98 0.895666928388 D -99 0.897597577051 L -100 0.895423195355 E -101 0.902458539339 L -102 0.867830867567 C -104 0.793408129123 G -105 0.736941380719 Y -106 0.69454258441 P -107 0.629068882783 L -108 0.690913546709 P -109 0.766488774664 F -110 0.914139208733 D -111 0.836041439768 P -112 0.737890567594 D -113 0.609017440508 D -114 0.523690685131 P -115 0.458731305049 N -116 0.413570874517 T -117 0.385425386828 S -118 0.371320853846 L -119 0.374766445254 V -120 0.381741368522 T -121 0.409002579698 S -122 0.443650539394 V -123 0.482294498085 A -124 0.528316059813 I -125 0.575039078979 L -126 0.621469613755 D -127 0.57655849876 K -128 0.551971379922 E - -pH -6.80 diff --git a/train_model/shifts/6913.tab b/train_model/shifts/6913.tab deleted file mode 100644 index bbeb1dd..0000000 --- a/train_model/shifts/6913.tab +++ /dev/null @@ -1,736 +0,0 @@ -REMARK 17 S HN 7.243 51.473 27.519 -REMARK 17 S HA 4.430 51.473 27.519 -REMARK 17 S C 176.822 51.473 27.519 -REMARK 17 S CA 58.264 51.473 27.519 -REMARK 17 S CB 63.859 51.473 27.519 -REMARK 17 S N 114.179 51.473 27.519 -REMARK 18 G HN 8.450 53.680 27.519 -REMARK 18 G HA2 3.935 53.680 27.519 -REMARK 18 G HA3 4.087 53.680 27.519 -REMARK 18 G C 177.246 53.680 27.519 -REMARK 18 G CA 45.724 53.680 27.519 -REMARK 18 G N 111.613 53.680 27.519 -REMARK 19 D HN 8.726 51.440 27.519 -REMARK 19 D HA 4.712 51.440 27.519 -REMARK 19 D C 174.016 51.440 27.519 -REMARK 19 D CA 52.719 51.440 27.519 -REMARK 19 D CB 40.945 51.440 27.519 -REMARK 19 D N 118.990 51.440 27.519 - -DATA SEQUENCE MVTQLKSASE YDSALASGDK LVVVDFFATW CGPCKMIAPM IEKFAEQYSD -DATA SEQUENCE AAFYKLDVDE VSDVAQKAEV SSMPTLIFYK GGKEVTRVVG ANPAAIKQAI -DATA SEQUENCE ASNV - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 V HA 3.965 - 2 V CA 62.768 - 2 V CB 31.959 - 3 T HN 7.822 - 3 T HA 4.202 - 3 T C 176.091 - 3 T CA 62.991 - 3 T CB 69.249 - 3 T N 125.714 - 4 Q HN 9.190 - 4 Q HA 4.927 - 4 Q C 172.705 - 4 Q CA 54.999 - 4 Q CB 27.688 - 4 Q CG 33.123 - 4 Q N 128.806 - 5 L HN 8.962 - 5 L HA 4.705 - 5 L C 174.553 - 5 L CA 53.857 - 5 L CB 43.087 - 5 L CG 25.036 - 5 L N 128.500 - 6 K HN 8.970 - 6 K HA 4.360 - 6 K C 176.304 - 6 K CA 55.858 - 6 K CB 32.179 - 6 K CG 24.122 - 6 K N 120.300 - 7 S HN 7.384 - 7 S HA 4.716 - 7 S C 174.467 - 7 S CA 56.687 - 7 S CB 66.049 - 7 S N 109.636 - 8 A HN 9.370 - 8 A HA 4.709 - 8 A CA 54.998 - 8 A CB 18.110 - 8 A N 124.366 - 9 S HN 8.518 - 9 S HA 4.297 - 9 S CA 62.497 - 9 S CB 71.405 - 9 S N 120.110 - 10 E HN 7.610 - 10 E HA 4.010 - 10 E C 176.966 - 10 E CA 58.951 - 10 E CB 29.686 - 10 E CG 35.852 - 10 E N 122.400 - 11 Y HN 7.759 - 11 Y HA 3.920 - 11 Y C 178.543 - 11 Y CA 61.192 - 11 Y CB 37.493 - 11 Y N 122.115 - 12 D HN 8.723 - 12 D HA 3.980 - 12 D C 175.251 - 12 D CA 57.306 - 12 D CB 39.583 - 12 D N 119.952 - 13 S HN 7.853 - 13 S HA 4.088 - 13 S C 179.172 - 13 S CA 60.516 - 13 S CB 62.655 - 13 S N 114.482 - 14 A HN 7.755 - 14 A HA 3.794 - 14 A C 175.853 - 14 A CA 54.175 - 14 A CB 16.468 - 14 A N 125.261 - 15 L HN 7.186 - 15 L HA 3.554 - 15 L C 178.764 - 15 L CA 57.260 - 15 L CB 41.326 - 15 L CG 28.530 - 15 L N 116.529 - 16 A HN 7.077 - 16 A HA 4.440 - 16 A C 176.379 - 16 A CA 51.624 - 16 A CB 18.701 - 16 A N 121.322 - 20 K HN 7.742 - 20 K HA 4.500 - 20 K C 176.024 - 20 K CA 53.686 - 20 K CB 33.192 - 20 K CG 24.246 - 20 K N 120.001 - 21 L HN 8.819 - 21 L HA 4.540 - 21 L C 173.985 - 21 L CA 55.539 - 21 L CB 42.490 - 21 L CG 26.432 - 21 L N 124.295 - 22 V HN 9.087 - 22 V HA 4.804 - 22 V C 173.212 - 22 V CA 61.211 - 22 V CB 34.244 - 22 V N 129.327 - 23 V HN 8.960 - 23 V HA 4.514 - 23 V C 173.432 - 23 V CA 60.301 - 23 V CB 33.202 - 23 V N 128.365 - 24 V HN 9.130 - 24 V HA 4.543 - 24 V C 174.333 - 24 V CA 61.294 - 24 V CB 33.222 - 24 V N 125.400 - 25 D HN 8.874 - 25 D HA 5.050 - 25 D C 172.956 - 25 D CA 52.774 - 25 D CB 40.624 - 25 D N 126.470 - 26 F HN 9.525 - 26 F HA 5.188 - 26 F C 174.116 - 26 F CA 58.066 - 26 F CB 39.644 - 26 F N 128.333 - 27 F HN 8.790 - 27 F HA 5.403 - 27 F C 174.125 - 27 F CA 52.814 - 27 F CB 43.856 - 27 F N 121.590 - 28 A HN 6.332 - 28 A HA 4.591 - 28 A C 170.227 - 28 A CA 50.622 - 28 A CB 22.076 - 28 A N 116.709 - 29 T HN 10.017 - 29 T HA 4.052 - 29 T C 178.747 - 29 T CA 64.897 - 29 T CB 68.562 - 29 T N 118.350 - 30 W HN 6.500 - 30 W HA 4.655 - 30 W C 174.080 - 30 W CA 53.221 - 30 W CB 28.713 - 30 W N 115.069 - 31 C HN 6.423 - 31 C HA 4.493 - 31 C CA 58.564 - 31 C CB 28.750 - 31 C N 124.125 - 32 G HN 8.800 - 32 G HA2 3.957 - 32 G HA3 4.264 - 32 G CA 48.198 - 32 G N 110.600 - 33 P HA 4.313 - 33 P CA 64.761 - 33 P CB 32.369 - 33 P CG 24.452 - 34 C HN 8.470 - 34 C HA 5.083 - 34 C C 176.933 - 34 C CA 65.304 - 34 C CB 34.292 - 34 C N 110.600 - 35 K HN 7.370 - 35 K HA 4.404 - 35 K C 172.227 - 35 K CA 59.242 - 35 K CB 31.852 - 35 K CG 24.930 - 35 K N 116.765 - 36 M HN 7.499 - 36 M HA 4.234 - 36 M C 178.109 - 36 M CA 57.462 - 36 M CB 31.982 - 36 M CG 32.029 - 36 M N 116.490 - 37 I HN 7.419 - 37 I HA 4.429 - 37 I C 177.206 - 37 I CA 60.205 - 37 I CB 38.592 - 37 I N 112.334 - 38 A HN 7.369 - 38 A HA 4.089 - 38 A C 176.086 - 38 A CA 56.936 - 38 A CB 15.941 - 38 A N 126.008 - 39 P HA 4.322 - 39 P CA 64.997 - 39 P CB 31.012 - 39 P CG 27.853 - 40 M HN 7.099 - 40 M HA 3.896 - 40 M C 178.443 - 40 M CA 57.246 - 40 M CB 32.102 - 40 M CG 31.014 - 40 M N 117.100 - 41 I HN 7.873 - 41 I HA 3.570 - 41 I C 176.761 - 41 I CA 63.332 - 41 I CB 35.408 - 41 I N 118.600 - 42 E HN 7.267 - 42 E HA 3.627 - 42 E C 173.380 - 42 E CA 59.456 - 42 E CB 28.699 - 42 E CG 35.800 - 42 E N 117.300 - 43 K HN 7.097 - 43 K HA 4.040 - 43 K C 177.682 - 43 K CA 58.139 - 43 K CB 30.858 - 43 K CG 24.008 - 43 K N 118.834 - 44 F HN 8.298 - 44 F HA 4.733 - 44 F C 179.259 - 44 F CA 57.773 - 44 F CB 37.359 - 44 F N 120.363 - 45 A HN 7.955 - 45 A HA 3.541 - 45 A C 176.006 - 45 A CA 53.908 - 45 A CB 17.760 - 45 A N 121.490 - 46 E HN 7.174 - 46 E HA 4.030 - 46 E C 178.894 - 46 E CA 57.596 - 46 E CB 29.669 - 46 E CG 36.006 - 46 E N 115.937 - 47 Q HN 7.551 - 47 Q HA 4.024 - 47 Q C 176.936 - 47 Q CA 57.560 - 47 Q CB 29.291 - 47 Q CG 32.972 - 47 Q N 117.896 - 48 Y HN 8.401 - 48 Y HA 4.937 - 48 Y C 176.062 - 48 Y CA 56.878 - 48 Y CB 35.343 - 48 Y N 120.275 - 49 S HN 7.593 - 49 S HA 4.517 - 49 S C 177.169 - 49 S CA 59.886 - 49 S CB 62.723 - 49 S N 114.677 - 50 D HN 8.826 - 50 D HA 4.832 - 50 D C 172.851 - 50 D CA 54.332 - 50 D CB 40.394 - 50 D N 118.977 - 51 A HN 7.947 - 51 A HA 5.064 - 51 A C 173.974 - 51 A CA 49.525 - 51 A CB 21.465 - 51 A N 122.609 - 52 A HN 8.783 - 52 A HA 4.862 - 52 A C 173.927 - 52 A CA 50.418 - 52 A CB 21.091 - 52 A N 124.615 - 53 F HN 8.827 - 53 F HA 5.125 - 53 F C 174.072 - 53 F CA 56.804 - 53 F CB 40.799 - 53 F N 119.991 - 54 Y HN 9.300 - 54 Y HA 5.715 - 54 Y CA 55.874 - 54 Y CB 43.965 - 54 Y N 120.264 - 55 K HN 8.840 - 55 K HA 5.572 - 55 K C 174.005 - 55 K CA 54.673 - 55 K CB 35.266 - 55 K CG 23.537 - 55 K N 117.422 - 56 L HN 9.210 - 56 L HA 4.452 - 56 L C 172.716 - 56 L CA 55.657 - 56 L CB 45.567 - 56 L CG 26.739 - 56 L N 126.480 - 57 D HN 8.820 - 57 D HA 3.634 - 57 D CA 52.458 - 57 D CB 40.232 - 57 D N 128.232 - 58 V HN 8.714 - 58 V HA 3.573 - 58 V C 177.160 - 58 V CA 63.846 - 58 V CB 30.479 - 58 V N 122.095 - 59 D HN 8.787 - 59 D HA 4.817 - 59 D C 175.858 - 59 D CA 55.969 - 59 D CB 40.513 - 59 D N 118.968 - 60 E HN 7.631 - 60 E HA 4.340 - 60 E C 176.719 - 60 E CA 58.614 - 60 E CB 33.764 - 60 E CG 36.087 - 60 E N 120.844 - 61 V HN 7.875 - 61 V HA 4.485 - 61 V C 176.190 - 61 V CA 59.560 - 61 V CB 29.812 - 61 V N 122.309 - 62 S HN 7.819 - 62 S HA 4.297 - 62 S C 175.613 - 62 S CA 60.677 - 62 S CB 63.058 - 62 S N 117.740 - 63 D HN 9.227 - 63 D HA 4.367 - 63 D C 175.969 - 63 D CA 56.115 - 63 D CB 38.504 - 63 D N 120.537 - 64 V HN 7.280 - 64 V HA 3.481 - 64 V C 178.682 - 64 V CA 65.004 - 64 V CB 31.041 - 64 V N 120.425 - 65 A HN 7.122 - 65 A HA 3.850 - 65 A C 176.353 - 65 A CA 55.402 - 65 A CB 17.820 - 65 A N 120.817 - 66 Q HN 8.034 - 66 Q HA 4.151 - 66 Q C 177.540 - 66 Q CA 58.212 - 66 Q CB 27.825 - 66 Q CG 33.689 - 66 Q N 115.223 - 67 K HN 7.874 - 67 K HA 4.075 - 67 K C 179.521 - 67 K CA 58.799 - 67 K CB 31.952 - 67 K CG 24.722 - 67 K N 122.510 - 68 A HN 7.931 - 68 A HA 4.337 - 68 A C 177.143 - 68 A CA 52.029 - 68 A CB 17.912 - 68 A N 119.610 - 69 E HN 7.670 - 69 E HA 3.791 - 69 E C 174.483 - 69 E CA 57.128 - 69 E CB 26.492 - 69 E CG 36.540 - 69 E N 114.925 - 70 V HN 7.723 - 70 V HA 3.924 - 70 V C 176.742 - 70 V CA 62.491 - 70 V CB 30.798 - 70 V N 120.240 - 71 S HN 8.347 - 71 S HA 4.536 - 71 S C 177.312 - 71 S CA 59.390 - 71 S CB 64.578 - 71 S N 114.610 - 72 S HN 8.489 - 72 S HA 4.536 - 72 S C 177.289 - 72 S CA 59.353 - 72 S CB 62.659 - 72 S N 114.610 - 73 M HN 7.780 - 73 M HA 3.970 - 73 M C 176.777 - 73 M CA 58.482 - 73 M N 120.530 - 74 P HA 5.070 - 74 P CA 62.792 - 74 P CB 34.302 - 74 P CG 24.342 - 75 T HN 8.450 - 75 T HA 5.201 - 75 T C 176.078 - 75 T CA 63.349 - 75 T CB 72.455 - 75 T N 117.880 - 76 L HN 9.466 - 76 L HA 5.650 - 76 L C 170.637 - 76 L CA 54.635 - 76 L CB 43.928 - 76 L CG 29.926 - 76 L N 130.318 - 77 I HN 8.975 - 77 I HA 4.432 - 77 I C 174.505 - 77 I CA 62.792 - 77 I CB 38.052 - 77 I N 122.178 - 78 F HN 8.157 - 78 F HA 4.984 - 78 F C 171.535 - 78 F CA 56.678 - 78 F CB 39.431 - 78 F N 126.142 - 79 Y HN 10.105 - 79 Y HA 5.449 - 79 Y C 173.389 - 79 Y CA 56.480 - 79 Y CB 42.713 - 79 Y N 123.619 - 80 K HN 8.746 - 80 K HA 4.685 - 80 K C 174.086 - 80 K CA 56.150 - 80 K CB 35.413 - 80 K CG 25.522 - 80 K N 119.548 - 81 G HN 9.292 - 81 G HA2 3.930 - 81 G HA3 4.044 - 81 G C 173.918 - 81 G CA 47.345 - 81 G N 117.089 - 82 G HN 9.472 - 82 G HA2 3.383 - 82 G HA3 4.193 - 82 G C 174.944 - 82 G CA 45.089 - 82 G N 106.828 - 83 K HN 7.590 - 83 K HA 4.818 - 83 K C 176.001 - 83 K CA 53.731 - 83 K CB 35.052 - 83 K CG 24.166 - 83 K N 118.890 - 84 E HN 8.843 - 84 E HA 4.064 - 84 E C 174.247 - 84 E CA 56.544 - 84 E CB 29.098 - 84 E CG 35.836 - 84 E N 124.600 - 85 V HN 9.563 - 85 V HA 4.356 - 85 V C 176.446 - 85 V CA 62.429 - 85 V CB 32.956 - 85 V N 125.313 - 86 T HN 7.685 - 86 T HA 4.705 - 86 T C 175.621 - 86 T CA 62.831 - 86 T CB 67.082 - 86 T N 112.432 - 87 R HN 8.117 - 87 R HA 5.650 - 87 R C 176.478 - 87 R CA 53.988 - 87 R CB 34.442 - 87 R CG 23.775 - 87 R N 117.107 - 88 V HN 9.563 - 88 V HA 4.379 - 88 V C 173.405 - 88 V CA 61.667 - 88 V CB 34.686 - 88 V N 122.634 - 89 V HN 8.870 - 89 V HA 4.602 - 89 V C 173.338 - 89 V CA 61.328 - 89 V CB 32.327 - 89 V N 128.811 - 90 G HN 8.490 - 90 G HA2 4.559 - 90 G HA3 3.667 - 90 G C 175.542 - 90 G CA 43.170 - 90 G N 115.520 - 91 A HN 7.488 - 91 A HA 3.680 - 91 A CA 55.072 - 91 A CB 17.810 - 91 A N 121.631 - 92 N HN 7.427 - 92 N HA 5.209 - 92 N C 174.264 - 92 N CA 50.354 - 92 N CB 38.657 - 92 N N 120.719 - 93 P HA 4.372 - 93 P CA 65.215 - 93 P CB 31.308 - 93 P CG 27.733 - 94 A HA 4.175 - 94 A CA 53.983 - 94 A CB 17.783 - 95 A HN 7.393 - 95 A HA 4.138 - 95 A C 179.642 - 95 A CA 53.938 - 95 A CB 18.838 - 95 A N 120.583 - 96 I HN 7.995 - 96 I HA 3.572 - 96 I C 180.275 - 96 I CA 65.813 - 96 I CB 38.352 - 96 I N 119.651 - 97 K HN 8.180 - 97 K HA 3.261 - 97 K C 175.658 - 97 K CA 59.420 - 97 K CB 31.864 - 97 K CG 24.452 - 97 K N 118.897 - 98 Q HN 7.745 - 98 Q HA 3.985 - 98 Q C 178.461 - 98 Q CA 58.248 - 98 Q CB 27.694 - 98 Q CG 33.233 - 98 Q N 116.248 - 99 A HN 7.510 - 99 A HA 3.649 - 99 A C 177.306 - 99 A CA 54.428 - 99 A CB 17.344 - 99 A N 122.715 - 100 I HN 7.770 - 100 I HA 3.333 - 100 I C 174.901 - 100 I CA 64.937 - 100 I CB 38.273 - 100 I N 117.160 - 101 A HN 8.126 - 101 A HA 3.792 - 101 A C 174.255 - 101 A CA 55.016 - 101 A CB 17.973 - 101 A N 118.990 - 102 S HN 7.890 - 102 S HA 4.333 - 102 S C 179.649 - 102 S CA 58.685 - 102 S CB 63.535 - 102 S N 108.557 - 103 N HN 7.330 - 103 N HA 5.010 - 103 N C 176.515 - 103 N CA 52.372 - 103 N CB 33.852 - 103 N N 116.872 - 104 V HN 7.462 - 104 V HA 4.049 - 104 V C 172.551 - 104 V CA 63.749 - 104 V CB 32.029 - 104 V N 123.889 - -S2 -2 0.838493298101 V -3 0.85220543063 T -4 0.866214182883 Q -5 0.851235771551 L -6 0.822415127754 K -7 0.822836283848 S -8 0.836813993406 A -9 0.867431835309 S -10 0.877681200989 E -11 0.891197058509 Y -12 0.89329704248 D -13 0.893809544939 S -14 0.882984575832 A -15 0.872068856996 L -16 0.848465944775 A -20 0.839520276017 K -21 0.859995357933 L -22 0.885846812008 V -23 0.882765556285 V -24 0.868488359442 V -25 0.865943615246 D -26 0.888433746398 F -27 0.920950969478 F -28 0.938664756489 A -29 0.930651074892 T -30 0.914541912932 W -31 0.886516467023 C -32 0.887643675424 G -33 0.894618159428 P -34 0.91665095449 C -35 0.905342259156 K -36 0.894774035915 M -37 0.879100049249 I -38 0.880192983274 A -39 0.868146327845 P -40 0.877184029766 M -41 0.879852728749 I -42 0.891729541644 E -43 0.875052787267 K -44 0.864796378376 F -45 0.857558455512 A -46 0.847684843351 E -47 0.830571337483 Q -48 0.811961871342 Y -49 0.829372837812 S -50 0.859078185064 D -51 0.895463238458 A -52 0.906306379835 A -53 0.91403713113 F -54 0.921081552134 Y -55 0.924326015424 K -56 0.91096213843 L -57 0.892035067474 D -58 0.85581678583 V -59 0.833441830435 D -60 0.813205941913 E -61 0.819726339458 V -62 0.835132030653 S -63 0.863137829797 D -64 0.881078331271 V -65 0.884371793673 A -66 0.857443514605 Q -67 0.841554603048 K -68 0.804024621615 A -69 0.796250576087 E -70 0.762283966514 V -71 0.793884428961 S -72 0.822413360539 S -73 0.884718951561 M -74 0.903516613914 P -75 0.915626888981 T -76 0.919715361072 L -77 0.909094210068 I -78 0.902931914073 F -79 0.891930331629 Y -80 0.870976027783 K -81 0.847110011073 G -82 0.82647484677 G -83 0.819044924782 K -84 0.80148594385 E -85 0.812608201624 V -86 0.835069529905 T -87 0.878333740894 R -88 0.88584172997 V -89 0.886993182978 V -90 0.874264559731 G -91 0.862525671894 A -92 0.833387702641 N -93 0.810354766458 P -94 0.817280003824 A -95 0.849927207995 A -96 0.893435567607 I -97 0.904446660333 K -98 0.901028227661 Q -99 0.896778877868 A -100 0.900244508889 I -101 0.900507472978 A -102 0.886531591146 S -103 0.869209752672 N -104 0.85874414286 V - -pH -7.00 diff --git a/train_model/shifts/6922.tab b/train_model/shifts/6922.tab deleted file mode 100644 index 9e62c03..0000000 --- a/train_model/shifts/6922.tab +++ /dev/null @@ -1,630 +0,0 @@ - -DATA SEQUENCE SNSSMNPKSL TDPKLLKNIP MWLKSLRLHK YSDALSGTPW IELIYLDDET -DATA SEQUENCE LEKKGVLALG ARRKLLKAFG IVIDYKERDL IDRSAY - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 N CB 39.288 - 2 N CG 176.857 - 3 S HA 4.543 - 3 S C 175.660 - 3 S CA 58.917 - 3 S CB 63.596 - 4 S HN 8.371 - 4 S HA 4.409 - 4 S C 174.469 - 4 S CA 59.131 - 4 S CB 63.570 - 4 S N 119.005 - 5 M HN 7.915 - 5 M HA 4.425 - 5 M C 174.807 - 5 M CA 54.334 - 5 M CB 31.942 - 5 M CG 32.709 - 5 M N 120.562 - 6 N HN 7.985 - 6 N HA 4.977 - 6 N CA 50.660 - 6 N CB 39.559 - 6 N CG 176.901 - 6 N N 121.231 - 7 P HA 3.862 - 7 P C 177.905 - 7 P CA 65.496 - 7 P CB 32.200 - 7 P CG 27.679 - 8 K HN 8.047 - 8 K HA 3.901 - 8 K C 178.194 - 8 K CA 58.803 - 8 K CB 31.959 - 8 K CG 25.164 - 8 K N 116.882 - 9 S HN 7.307 - 9 S HA 4.489 - 9 S C 176.115 - 9 S CA 60.283 - 9 S CB 62.933 - 9 S N 113.398 - 10 L HN 7.647 - 10 L HA 4.095 - 10 L C 177.684 - 10 L CA 56.528 - 10 L CB 43.877 - 10 L CG 26.513 - 10 L N 116.473 - 11 T HN 6.989 - 11 T HA 4.243 - 11 T C 172.551 - 11 T CA 59.568 - 11 T CB 68.629 - 11 T N 100.118 - 12 D HN 6.961 - 12 D HA 4.744 - 12 D C 176.350 - 12 D CA 51.993 - 12 D CB 42.321 - 12 D N 125.108 - 13 P HA 3.881 - 13 P C 177.692 - 13 P CA 65.296 - 13 P CB 32.667 - 13 P CG 28.248 - 14 K HN 8.146 - 14 K HA 4.041 - 14 K C 179.070 - 14 K CA 58.714 - 14 K CB 31.857 - 14 K CG 25.240 - 14 K N 114.902 - 15 L HN 7.439 - 15 L HA 4.437 - 15 L C 178.810 - 15 L CA 56.648 - 15 L CB 42.587 - 15 L CG 27.279 - 15 L N 117.874 - 16 L HN 8.228 - 16 L HA 3.463 - 16 L C 177.935 - 16 L CA 57.475 - 16 L CB 39.729 - 16 L CG 25.533 - 16 L N 119.115 - 17 K HN 6.982 - 17 K HA 4.314 - 17 K C 175.367 - 17 K CA 57.115 - 17 K CB 32.505 - 17 K CG 26.040 - 17 K N 110.458 - 18 N HN 7.691 - 18 N HA 5.094 - 18 N C 173.647 - 18 N CA 51.107 - 18 N CB 38.616 - 18 N CG 177.754 - 18 N N 121.759 - 19 I HN 8.936 - 19 I HA 4.459 - 19 I C 175.177 - 19 I CA 62.294 - 19 I CB 33.543 - 19 I N 123.547 - 20 P HA 4.469 - 20 P C 180.266 - 20 P CA 67.702 - 20 P CB 31.599 - 20 P CG 29.031 - 21 M HN 7.652 - 21 M HA 4.582 - 21 M C 179.317 - 21 M CA 57.139 - 21 M CB 32.478 - 21 M CG 33.015 - 21 M N 116.433 - 22 W HN 8.836 - 22 W HA 3.973 - 22 W C 180.284 - 22 W CA 63.383 - 22 W CB 28.964 - 22 W N 128.107 - 23 L HN 9.649 - 23 L HA 4.000 - 23 L C 181.091 - 23 L CA 57.758 - 23 L CB 40.998 - 23 L CG 27.510 - 23 L N 117.464 - 24 K HN 8.312 - 24 K HA 4.511 - 24 K C 180.308 - 24 K CA 59.516 - 24 K CB 31.903 - 24 K CG 24.618 - 24 K N 122.675 - 25 S HN 8.031 - 25 S HA 4.254 - 25 S C 174.868 - 25 S CA 61.957 - 25 S CB 62.305 - 25 S N 118.346 - 26 L HN 6.739 - 26 L HA 4.326 - 26 L C 175.507 - 26 L CA 54.181 - 26 L CB 44.531 - 26 L CG 25.875 - 26 L N 120.037 - 27 R HN 8.337 - 27 R HA 4.517 - 27 R C 177.296 - 27 R CA 57.991 - 27 R CB 26.207 - 27 R CG 28.607 - 27 R N 115.405 - 28 L HN 8.483 - 28 L HA 4.766 - 28 L C 175.975 - 28 L CA 53.917 - 28 L CB 44.067 - 28 L CG 25.339 - 28 L N 120.580 - 29 H HN 9.714 - 29 H HA 4.205 - 29 H C 177.362 - 29 H CA 58.789 - 29 H CB 29.468 - 29 H N 120.687 - 30 K HN 8.383 - 30 K HA 4.121 - 30 K C 177.171 - 30 K CA 58.668 - 30 K CB 31.524 - 30 K CG 23.154 - 30 K N 125.128 - 31 Y HN 7.789 - 31 Y HA 4.987 - 31 Y C 175.067 - 31 Y CA 57.997 - 31 Y CB 37.191 - 31 Y N 117.083 - 32 S HN 7.804 - 32 S HA 4.038 - 32 S C 176.920 - 32 S CA 62.966 - 32 S CB 63.363 - 32 S N 116.497 - 33 D HN 8.825 - 33 D HA 4.506 - 33 D C 178.825 - 33 D CA 57.628 - 33 D CB 39.722 - 33 D N 121.407 - 34 A HN 8.036 - 34 A HA 4.361 - 34 A C 179.374 - 34 A CA 54.600 - 34 A CB 18.254 - 34 A N 122.156 - 35 L HN 7.470 - 35 L HA 4.625 - 35 L C 177.290 - 35 L CA 54.486 - 35 L CB 42.508 - 35 L CG 26.721 - 35 L N 113.003 - 36 S HN 8.069 - 36 S HA 4.258 - 36 S C 175.604 - 36 S CA 60.882 - 36 S CB 63.412 - 36 S N 114.102 - 37 G HN 8.686 - 37 G HA 3.994 - 37 G C 174.198 - 37 G CA 45.557 - 37 G N 110.758 - 38 T HN 7.817 - 38 T HA 4.777 - 38 T CA 59.866 - 38 T CB 70.560 - 38 T N 118.730 - 39 P HA 4.567 - 39 P C 179.971 - 39 P CA 62.388 - 39 P CB 32.766 - 39 P CG 27.600 - 40 W HN 9.214 - 40 W HA 3.974 - 40 W C 175.768 - 40 W CA 60.571 - 40 W CB 26.976 - 40 W N 123.775 - 41 I HN 5.770 - 41 I HA 3.101 - 41 I C 175.110 - 41 I CA 63.614 - 41 I CB 37.936 - 41 I N 115.614 - 42 E HN 6.991 - 42 E HA 4.334 - 42 E C 178.356 - 42 E CA 57.078 - 42 E CB 31.561 - 42 E CG 36.536 - 42 E N 117.686 - 43 L HN 8.120 - 43 L HA 3.565 - 43 L C 176.159 - 43 L CA 57.632 - 43 L CB 43.331 - 43 L CG 25.751 - 43 L N 122.677 - 44 I HN 6.876 - 44 I HA 2.369 - 44 I C 174.368 - 44 I CA 62.472 - 44 I CB 36.894 - 44 I N 102.509 - 45 Y HN 6.606 - 45 Y HA 4.479 - 45 Y C 176.283 - 45 Y CA 58.627 - 45 Y CB 38.671 - 45 Y N 114.607 - 46 L HN 7.478 - 46 L HA 4.366 - 46 L C 175.356 - 46 L CA 56.258 - 46 L CB 42.346 - 46 L CG 26.714 - 46 L N 122.118 - 47 D HN 7.457 - 47 D HA 4.891 - 47 D C 175.817 - 47 D CA 51.067 - 47 D CB 42.725 - 47 D N 117.417 - 48 D HN 8.522 - 48 D HA 4.171 - 48 D CA 59.279 - 48 D CB 43.273 - 48 D N 118.813 - 49 E HN 8.467 - 49 E HA 4.201 - 49 E C 179.676 - 49 E CA 59.427 - 49 E CB 29.584 - 49 E CG 36.712 - 49 E N 116.666 - 50 T HN 8.450 - 50 T HA 4.267 - 50 T C 176.804 - 50 T CA 67.400 - 50 T CB 67.297 - 50 T N 117.649 - 51 L HN 8.649 - 51 L HA 3.877 - 51 L C 178.807 - 51 L CA 58.420 - 51 L CB 42.179 - 51 L CG 26.384 - 51 L N 121.373 - 52 E HN 8.123 - 52 E HA 3.896 - 52 E C 180.546 - 52 E CA 60.079 - 52 E CB 29.131 - 52 E CG 36.151 - 52 E N 120.349 - 53 K HN 8.124 - 53 K HA 4.074 - 53 K C 179.089 - 53 K CA 59.333 - 53 K CB 32.418 - 53 K CG 25.607 - 53 K N 121.386 - 54 K HN 8.050 - 54 K HA 4.280 - 54 K C 176.390 - 54 K CA 57.330 - 54 K CB 32.730 - 54 K CG 25.530 - 54 K N 117.077 - 55 G HN 7.637 - 55 G HA2 3.621 - 55 G HA3 4.639 - 55 G C 174.951 - 55 G CA 44.435 - 55 G N 102.764 - 56 V HN 8.346 - 56 V HA 4.097 - 56 V C 175.569 - 56 V CA 60.199 - 56 V CB 27.317 - 56 V N 122.542 - 57 L HN 7.191 - 57 L HA 4.025 - 57 L C 177.623 - 57 L CA 57.404 - 57 L CB 41.365 - 57 L CG 26.948 - 57 L N 124.442 - 58 A HN 6.925 - 58 A HA 4.765 - 58 A C 176.774 - 58 A CA 51.521 - 58 A CB 18.932 - 58 A N 120.433 - 59 L HN 8.583 - 59 L HA 3.883 - 59 L C 179.536 - 59 L CA 58.614 - 59 L CB 41.691 - 59 L CG 27.428 - 59 L N 131.298 - 60 G HN 9.734 - 60 G HA2 3.474 - 60 G HA3 4.254 - 60 G C 176.566 - 60 G CA 47.228 - 60 G N 106.636 - 61 A HN 6.321 - 61 A HA 3.423 - 61 A C 178.810 - 61 A CA 54.737 - 61 A CB 19.578 - 61 A N 121.439 - 62 R HN 7.690 - 62 R HA 3.613 - 62 R C 177.968 - 62 R CA 61.657 - 62 R CB 30.179 - 62 R CG 30.000 - 62 R N 117.158 - 63 R HN 8.423 - 63 R HA 3.785 - 63 R C 178.856 - 63 R CA 59.398 - 63 R CB 30.253 - 63 R CG 27.018 - 63 R N 116.702 - 64 K HN 7.143 - 64 K HA 3.772 - 64 K C 178.187 - 64 K CA 59.883 - 64 K CB 32.601 - 64 K N 121.075 - 65 L HN 7.898 - 65 L HA 3.372 - 65 L C 177.004 - 65 L CA 57.810 - 65 L CB 41.430 - 65 L CG 27.043 - 65 L N 118.726 - 66 L HN 8.224 - 66 L HA 3.766 - 66 L C 181.094 - 66 L CA 58.401 - 66 L CB 41.056 - 66 L CG 27.133 - 66 L N 115.972 - 67 K HN 7.726 - 67 K HA 4.083 - 67 K C 179.172 - 67 K CA 59.378 - 67 K CB 32.425 - 67 K CG 25.156 - 67 K N 121.906 - 68 A HN 8.031 - 68 A HA 4.118 - 68 A C 180.321 - 68 A CA 55.376 - 68 A CB 18.907 - 68 A N 123.564 - 69 F HN 9.713 - 69 F HA 4.542 - 69 F C 178.676 - 69 F CA 56.995 - 69 F CB 36.730 - 69 F N 117.129 - 70 G HN 8.092 - 70 G HA2 3.828 - 70 G HA3 4.017 - 70 G C 176.891 - 70 G CA 47.375 - 70 G N 104.644 - 71 I HN 7.457 - 71 I HA 4.078 - 71 I C 177.565 - 71 I CA 64.830 - 71 I CB 37.849 - 71 I N 123.440 - 72 V HN 7.881 - 72 V HA 3.455 - 72 V C 178.207 - 72 V CA 67.695 - 72 V CB 31.129 - 72 V N 119.743 - 73 I HN 9.255 - 73 I HA 3.479 - 73 I C 177.549 - 73 I CA 66.617 - 73 I CB 38.859 - 73 I N 120.111 - 74 D HN 7.621 - 74 D HA 4.495 - 74 D C 178.079 - 74 D CA 57.655 - 74 D CB 41.922 - 74 D N 118.709 - 75 Y HN 8.242 - 75 Y HA 4.066 - 75 Y C 178.316 - 75 Y CA 62.553 - 75 Y CB 38.079 - 75 Y N 118.829 - 76 K HN 9.331 - 76 K HA 4.251 - 76 K C 180.980 - 76 K CA 60.446 - 76 K CB 33.602 - 76 K CG 24.526 - 76 K N 123.079 - 77 E HN 9.320 - 77 E HA 4.235 - 77 E C 178.978 - 77 E CA 59.278 - 77 E CB 29.140 - 77 E CG 37.211 - 77 E N 121.203 - 78 R HN 7.596 - 78 R HA 4.388 - 78 R C 174.666 - 78 R CA 56.580 - 78 R CB 31.080 - 78 R CG 28.227 - 78 R N 117.293 - 79 D HN 8.194 - 79 D HA 4.701 - 79 D C 176.232 - 79 D CA 54.775 - 79 D CB 39.588 - 79 D N 119.121 - 80 L HN 8.524 - 80 L HA 4.530 - 80 L C 177.749 - 80 L CA 54.334 - 80 L CB 43.593 - 80 L CG 25.925 - 80 L N 115.275 - 81 I HN 7.486 - 81 I HA 4.378 - 81 I C 176.739 - 81 I CA 61.021 - 81 I CB 38.350 - 81 I N 120.449 - 82 D HN 9.359 - 82 D HA 4.486 - 82 D C 177.162 - 82 D CA 55.951 - 82 D CB 43.742 - 82 D N 131.308 - 83 R HN 8.752 - 83 R HA 4.411 - 83 R C 178.527 - 83 R CA 58.224 - 83 R CB 29.167 - 83 R CG 26.446 - 83 R N 124.071 - 84 S HN 9.060 - 84 S HA 4.505 - 84 S C 175.468 - 84 S CA 60.752 - 84 S CB 63.117 - 84 S N 116.056 - 85 A HN 8.392 - 85 A HA 4.213 - 85 A C 177.154 - 85 A CA 53.493 - 85 A CB 19.918 - 85 A N 122.847 - 86 Y HN 7.674 - 86 Y HA 4.444 - 86 Y C 181.242 - 86 Y CA 61.171 - 86 Y CB 39.153 - 86 Y N 123.360 - -S2 -2 0.364887033444 N -3 0.415257323211 S -4 0.508517434005 S -5 0.61582645846 M -6 0.703450362337 N -7 0.796238830739 P -8 0.827078628218 K -9 0.840660404598 S -10 0.850515605291 L -11 0.866447119416 T -12 0.874188759233 D -13 0.866038359478 P -14 0.860037655763 K -15 0.85128030106 L -16 0.853434596794 L -17 0.847524759188 K -18 0.857905847174 N -19 0.868218806655 I -20 0.894197948726 P -21 0.910169318247 M -22 0.925262738291 W -23 0.915365840995 L -24 0.895246068781 K -25 0.864043551799 S -26 0.847374784649 L -27 0.851212824666 R -28 0.861455265191 L -29 0.866327341495 H -30 0.855874862503 K -31 0.864419144614 Y -32 0.876606558874 S -33 0.882459315811 D -34 0.845592662569 A -35 0.780423109359 L -36 0.730565394553 S -37 0.724450115789 G -38 0.771627238446 T -39 0.837945042658 P -40 0.884880760227 W -41 0.896181416817 I -42 0.900828633568 E -43 0.902464775304 L -44 0.902831213917 I -45 0.860769549949 Y -46 0.852100314463 L -47 0.854167959168 D -48 0.896593128487 D -49 0.903564220639 E -50 0.906683351902 T -51 0.899469777286 L -52 0.889578708871 E -53 0.86305480438 K -54 0.834984079443 K -55 0.825542954077 G -56 0.826874514589 V -57 0.847411285844 L -58 0.863991350597 A -59 0.885538748657 L -60 0.897296973457 G -61 0.907053995565 A -62 0.912828874792 R -63 0.911536203501 R -64 0.909555319809 K -65 0.905554048166 L -66 0.902130824764 L -67 0.884905446259 K -68 0.870399094867 A -69 0.857474217732 F -70 0.866486148179 G -71 0.884028015992 I -72 0.90989872775 V -73 0.922286770178 I -74 0.923768655762 D -75 0.914500098831 Y -76 0.895628191342 K -77 0.860079898703 E -78 0.812505253647 R -79 0.772973205897 D -80 0.778823464582 L -81 0.802321725132 I -82 0.840358180637 D -83 0.808431594113 R -84 0.755694646666 S -85 0.702005145706 A -86 0.681666469305 Y - -pH -6.25 diff --git a/train_model/shifts/6923.tab b/train_model/shifts/6923.tab deleted file mode 100644 index acbfb43..0000000 --- a/train_model/shifts/6923.tab +++ /dev/null @@ -1,766 +0,0 @@ - -DATA SEQUENCE MGQPPAEEAE QPGALAREFL AAMEPEPAPA PAPEEWLDIL GNGLLRKKTL -DATA SEQUENCE VPGPPGSSRP VKGQVVTVHL QTSLENGTRV QEEPELVFTL GDCDVIQALD -DATA SEQUENCE LSVPLMDVGE TAMVTADSKY CYGPQGSRSP YIPPHAALCL EVTLKTAVDL -DATA SEQUENCE EHHHHHH - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 33 P HA 4.435 - 33 P C 177.782 - 33 P CA 62.691 - 33 P CB 31.560 - 34 E HA 4.265 - 34 E HN 8.501 - 34 E C 177.133 - 34 E CA 56.396 - 34 E CB 29.822 - 34 E N 120.561 - 35 E HA 4.258 - 35 E HN 8.413 - 35 E C 176.500 - 35 E CA 56.248 - 35 E CB 29.996 - 35 E N 121.718 - 36 W HA 4.702 - 36 W HN 8.257 - 36 W C 176.579 - 36 W CA 55.679 - 36 W CB 30.412 - 36 W N 120.055 - 37 L HA 4.583 - 37 L HN 9.584 - 37 L C 176.659 - 37 L CA 54.457 - 37 L CB 43.388 - 37 L N 126.102 - 38 D HA 4.778 - 38 D HN 8.983 - 38 D C 177.297 - 38 D CA 52.947 - 38 D CB 39.406 - 38 D N 127.559 - 39 I HA 4.287 - 39 I HN 8.302 - 39 I C 177.571 - 39 I CA 66.625 - 39 I CB 37.556 - 39 I N 124.753 - 40 L HA 4.605 - 40 L HN 8.640 - 40 L C 178.812 - 40 L CA 53.574 - 40 L CB 41.580 - 40 L N 114.781 - 41 G HA2 4.130 - 41 G HN 7.581 - 41 G HA3 3.607 - 41 G C 173.642 - 41 G CA 46.020 - 41 G N 108.234 - 42 N HA 4.882 - 42 N HN 7.087 - 42 N C 177.028 - 42 N CA 50.973 - 42 N CB 38.628 - 42 N N 114.060 - 43 G HA2 4.064 - 43 G HN 9.896 - 43 G HA3 3.504 - 43 G C 175.326 - 43 G CA 45.339 - 43 G N 111.384 - 44 L HA 4.378 - 44 L HN 7.661 - 44 L C 176.594 - 44 L CA 55.468 - 44 L CB 42.845 - 44 L N 117.588 - 45 L HA 5.223 - 45 L HN 8.366 - 45 L C 175.295 - 45 L CA 54.088 - 45 L CB 43.276 - 45 L N 123.929 - 46 R HA 5.932 - 46 R HN 8.824 - 46 R C 175.308 - 46 R CA 54.103 - 46 R CB 34.721 - 46 R N 125.411 - 47 K HA 5.946 - 47 K HN 9.026 - 47 K C 174.834 - 47 K CA 54.250 - 47 K CB 36.654 - 47 K N 120.867 - 48 K HA 4.675 - 48 K HN 9.525 - 48 K C 175.988 - 48 K CA 54.245 - 48 K CB 34.336 - 48 K N 129.557 - 49 T HA 3.966 - 49 T HN 9.118 - 49 T C 174.041 - 49 T CA 65.497 - 49 T CB 68.820 - 49 T N 125.516 - 50 L HA 4.465 - 50 L HN 9.133 - 50 L C 177.907 - 50 L CA 55.738 - 50 L CB 42.167 - 50 L N 128.299 - 51 V HA 4.493 - 51 V HN 8.149 - 51 V CA 59.079 - 51 V CB 35.934 - 51 V N 119.761 - 52 P HA 4.419 - 52 P C 178.176 - 52 P CA 62.136 - 52 P CB 31.941 - 53 G HA2 4.039 - 53 G HN 9.205 - 53 G HA3 3.399 - 53 G CA 43.386 - 53 G N 107.120 - 55 P HA 4.429 - 55 P C 178.831 - 55 P CA 63.659 - 55 P CB 30.795 - 56 G HA2 4.177 - 56 G HN 8.843 - 56 G HA3 3.749 - 56 G C 175.389 - 56 G CA 44.922 - 56 G N 112.300 - 57 S HA 4.366 - 57 S HN 7.814 - 57 S C 174.374 - 57 S CA 58.333 - 57 S CB 64.047 - 57 S N 115.807 - 58 S HA 4.774 - 58 S HN 8.202 - 58 S C 173.517 - 58 S CA 57.444 - 58 S CB 64.947 - 58 S N 115.965 - 59 R HA 5.197 - 59 R HN 8.022 - 59 R CA 53.525 - 59 R CB 29.918 - 59 R N 120.796 - 60 P HA 4.945 - 60 P C 175.023 - 60 P CA 61.700 - 60 P CB 32.157 - 61 V HA 4.424 - 61 V HN 7.928 - 61 V C 175.843 - 61 V CA 58.778 - 61 V CB 34.771 - 61 V N 113.926 - 62 K HA 3.613 - 62 K HN 8.248 - 62 K C 177.672 - 62 K CA 58.903 - 62 K CB 32.028 - 62 K N 122.155 - 63 G HA2 4.438 - 63 G HN 8.741 - 63 G HA3 3.542 - 63 G C 175.614 - 63 G CA 44.543 - 63 G N 113.838 - 64 Q HA 4.475 - 64 Q HN 8.068 - 64 Q C 175.317 - 64 Q CA 57.005 - 64 Q CB 29.756 - 64 Q N 118.234 - 65 V HA 4.275 - 65 V HN 8.817 - 65 V C 177.766 - 65 V CA 62.079 - 65 V CB 30.479 - 65 V N 121.431 - 66 V HA 5.067 - 66 V HN 9.134 - 66 V C 174.015 - 66 V CA 58.147 - 66 V CB 33.346 - 66 V N 124.881 - 67 T HA 5.311 - 67 T HN 7.833 - 67 T C 175.562 - 67 T CA 60.970 - 67 T CB 69.922 - 67 T N 114.892 - 68 V HA 5.591 - 68 V HN 9.585 - 68 V C 174.390 - 68 V CA 57.305 - 68 V CB 34.593 - 68 V N 119.533 - 69 H HA 5.399 - 69 H HN 8.745 - 69 H C 175.470 - 69 H CA 54.058 - 69 H CB 33.902 - 69 H N 121.518 - 70 L HA 5.382 - 70 L HN 9.004 - 70 L C 175.490 - 70 L CA 53.555 - 70 L CB 46.821 - 70 L N 129.680 - 71 Q HA 5.029 - 71 Q HN 9.052 - 71 Q C 175.375 - 71 Q CA 55.312 - 71 Q CB 31.872 - 71 Q N 126.289 - 72 T HA 4.904 - 72 T HN 9.122 - 72 T C 174.758 - 72 T CA 62.217 - 72 T CB 69.378 - 72 T N 123.639 - 73 S HA 5.533 - 73 S HN 9.196 - 73 S C 173.761 - 73 S CA 57.222 - 73 S CB 65.897 - 73 S N 122.961 - 74 L HA 4.725 - 74 L HN 8.643 - 74 L C 179.708 - 74 L CA 53.909 - 74 L CB 41.359 - 74 L N 119.494 - 75 E HA 3.994 - 75 E HN 8.685 - 75 E C 173.548 - 75 E CA 58.982 - 75 E CB 29.320 - 75 E N 121.594 - 76 N HA 4.591 - 76 N HN 7.714 - 76 N C 177.072 - 76 N CA 52.472 - 76 N CB 36.935 - 76 N N 113.357 - 77 G HA2 4.419 - 77 G HN 8.204 - 77 G HA3 3.773 - 77 G C 175.656 - 77 G CA 44.600 - 77 G N 108.136 - 78 T HA 4.053 - 78 T HN 7.768 - 78 T C 174.488 - 78 T CA 63.902 - 78 T CB 69.217 - 78 T N 117.968 - 79 R HA 4.507 - 79 R HN 8.925 - 79 R C 177.199 - 79 R CA 56.759 - 79 R CB 29.855 - 79 R N 129.642 - 80 V HA 4.382 - 80 V HN 8.904 - 80 V C 176.221 - 80 V CA 62.226 - 80 V CB 33.242 - 80 V N 121.780 - 81 Q HA 4.658 - 81 Q HN 7.783 - 81 Q C 173.873 - 81 Q CA 55.653 - 81 Q CB 31.533 - 81 Q N 118.140 - 82 E HA 5.055 - 82 E HN 8.707 - 82 E C 175.151 - 82 E CA 55.547 - 82 E CB 31.730 - 82 E N 125.812 - 83 E HA 5.031 - 83 E HN 9.069 - 83 E CA 52.237 - 83 E CB 31.776 - 83 E N 125.894 - 84 P HA 4.291 - 84 P C 176.377 - 84 P CA 63.746 - 84 P CB 32.294 - 85 E HA 4.423 - 85 E HN 8.303 - 85 E C 174.540 - 85 E CA 54.661 - 85 E CB 30.583 - 85 E N 118.640 - 86 L HA 4.628 - 86 L HN 8.819 - 86 L C 175.235 - 86 L CA 54.954 - 86 L CB 42.211 - 86 L N 128.258 - 87 V HA 5.366 - 87 V HN 8.345 - 87 V C 177.128 - 87 V CA 60.479 - 87 V CB 33.398 - 87 V N 128.637 - 88 F HA 4.982 - 88 F HN 8.889 - 88 F C 173.096 - 88 F CA 55.783 - 88 F CB 40.469 - 88 F N 122.844 - 89 T HA 4.583 - 89 T HN 9.131 - 89 T C 175.972 - 89 T CA 61.984 - 89 T CB 68.033 - 89 T N 117.968 - 90 L HA 4.371 - 90 L HN 8.969 - 90 L C 178.881 - 90 L CA 56.482 - 90 L CB 41.954 - 90 L N 131.322 - 91 G HA2 4.268 - 91 G HN 10.634 - 91 G HA3 3.929 - 91 G C 174.939 - 91 G CA 45.642 - 91 G N 119.930 - 92 D HA 4.868 - 92 D HN 7.824 - 92 D C 176.322 - 92 D CA 54.107 - 92 D CB 40.697 - 92 D N 121.418 - 93 C HA 4.267 - 93 C HN 8.944 - 93 C C 175.296 - 93 C CA 59.069 - 93 C CB 26.107 - 93 C N 117.179 - 94 D HA 4.664 - 94 D HN 9.095 - 94 D C 176.769 - 94 D CA 54.907 - 94 D CB 41.615 - 94 D N 119.667 - 95 V HA 4.304 - 95 V HN 6.779 - 95 V C 176.032 - 95 V CA 58.727 - 95 V CB 34.058 - 95 V N 111.072 - 96 I HA 4.337 - 96 I HN 7.638 - 96 I C 178.092 - 96 I CA 61.974 - 96 I CB 38.360 - 96 I N 112.634 - 97 Q HA 4.022 - 97 Q HN 9.057 - 97 Q C 178.533 - 97 Q CA 58.900 - 97 Q CB 29.050 - 97 Q N 124.629 - 98 A HA 3.835 - 98 A HN 8.970 - 98 A C 179.636 - 98 A CA 54.373 - 98 A CB 19.872 - 98 A N 116.002 - 99 L HA 4.189 - 99 L HN 7.264 - 99 L C 177.729 - 99 L CA 56.270 - 99 L CB 42.890 - 99 L N 114.351 - 100 D HA 4.614 - 100 D HN 7.204 - 100 D C 178.500 - 100 D CA 57.085 - 100 D CB 42.006 - 100 D N 121.103 - 101 L HA 4.267 - 101 L HN 8.228 - 101 L C 178.631 - 101 L CA 55.037 - 101 L CB 43.040 - 101 L N 109.986 - 102 S HA 4.467 - 102 S HN 7.181 - 102 S C 175.965 - 102 S CA 60.390 - 102 S CB 64.378 - 102 S N 111.819 - 103 V HA 3.978 - 103 V HN 7.948 - 103 V CA 67.343 - 103 V CB 29.687 - 103 V N 124.895 - 104 P HA 4.320 - 104 P C 176.371 - 104 P CA 65.405 - 104 P CB 30.557 - 105 L HA 4.373 - 105 L HN 7.393 - 105 L C 176.410 - 105 L CA 52.829 - 105 L CB 40.775 - 105 L N 115.165 - 106 M HA 4.386 - 106 M HN 7.876 - 106 M C 174.052 - 106 M CA 54.265 - 106 M CB 34.893 - 106 M N 121.322 - 107 D HA 4.755 - 107 D HN 7.673 - 107 D C 178.307 - 107 D CA 52.719 - 107 D CB 41.529 - 107 D N 117.339 - 108 V HA 3.335 - 108 V HN 8.481 - 108 V C 177.667 - 108 V CA 66.620 - 108 V CB 30.320 - 108 V N 121.762 - 109 G HA2 4.411 - 109 G HN 8.832 - 109 G HA3 3.719 - 109 G C 174.803 - 109 G CA 44.559 - 109 G N 116.536 - 110 E HA 4.648 - 110 E HN 8.491 - 110 E C 177.176 - 110 E CA 55.576 - 110 E CB 32.939 - 110 E N 124.496 - 111 T HA 5.602 - 111 T HN 8.992 - 111 T C 174.476 - 111 T CA 61.932 - 111 T CB 70.168 - 111 T N 119.481 - 112 A HA 5.192 - 112 A HN 9.971 - 112 A C 175.052 - 112 A CA 50.251 - 112 A CB 23.021 - 112 A N 131.405 - 113 M HA 5.522 - 113 M HN 9.113 - 113 M C 175.110 - 113 M CA 53.833 - 113 M CB 34.889 - 113 M N 119.997 - 114 V HA 5.610 - 114 V HN 9.720 - 114 V C 176.876 - 114 V CA 60.067 - 114 V CB 35.024 - 114 V N 128.096 - 115 T HA 5.139 - 115 T HN 9.303 - 115 T C 174.378 - 115 T CA 59.839 - 115 T CB 69.411 - 115 T N 119.558 - 116 A HA 5.359 - 116 A HN 8.662 - 116 A C 175.053 - 116 A CA 49.750 - 116 A CB 24.746 - 116 A N 126.808 - 117 D HA 4.522 - 117 D HN 8.175 - 117 D C 177.430 - 117 D CA 54.987 - 117 D CB 46.667 - 117 D N 120.725 - 118 S HA 3.948 - 118 S HN 8.612 - 118 S C 177.948 - 118 S CA 62.159 - 118 S CB 62.027 - 118 S N 120.691 - 119 K HA 3.984 - 119 K HN 9.155 - 119 K C 177.774 - 119 K CA 58.856 - 119 K CB 31.326 - 119 K N 125.834 - 120 Y HA 4.711 - 120 Y HN 7.604 - 120 Y C 174.124 - 120 Y CA 57.302 - 120 Y CB 38.698 - 120 Y N 115.551 - 121 C HA 4.469 - 121 C HN 7.729 - 121 C C 174.562 - 121 C CA 56.893 - 121 C CB 26.908 - 121 C N 119.981 - 122 Y HA 4.536 - 122 Y HN 9.367 - 122 Y C 177.152 - 122 Y CA 58.568 - 122 Y CB 36.830 - 122 Y N 122.632 - 123 G HA2 4.108 - 123 G HN 8.005 - 123 G HA3 3.575 - 123 G CA 45.999 - 123 G N 106.830 - 124 P HA 3.974 - 124 P C 177.108 - 124 P CA 63.601 - 124 P CB 32.287 - 125 Q HA 4.158 - 125 Q HN 8.092 - 125 Q C 179.516 - 125 Q CA 57.372 - 125 Q CB 28.603 - 125 Q N 113.639 - 126 G HA2 3.807 - 126 G HN 7.080 - 126 G HA3 3.498 - 126 G C 172.060 - 126 G CA 44.404 - 126 G N 105.154 - 128 R HA 4.437 - 128 R C 177.244 - 128 R CA 57.084 - 128 R CB 30.482 - 131 Y HA 4.387 - 131 Y HN 8.659 - 131 Y C 174.980 - 131 Y CA 58.893 - 131 Y CB 36.943 - 131 Y N 121.419 - 132 I HA 4.112 - 132 I HN 7.859 - 132 I CA 57.258 - 132 I CB 41.205 - 132 I N 129.002 - 134 P HA 4.406 - 134 P C 176.701 - 134 P CA 63.627 - 134 P CB 32.779 - 135 H HA 3.881 - 135 H HN 7.674 - 135 H C 174.573 - 135 H CA 57.099 - 135 H CB 27.495 - 135 H N 115.244 - 136 A HA 4.414 - 136 A HN 7.421 - 136 A C 176.784 - 136 A CA 52.444 - 136 A CB 19.658 - 136 A N 122.303 - 137 A HA 4.644 - 137 A HN 8.401 - 137 A C 178.081 - 137 A CA 52.153 - 137 A CB 19.028 - 137 A N 128.723 - 138 L HA 5.244 - 138 L HN 8.265 - 138 L C 177.196 - 138 L CA 52.726 - 138 L CB 45.332 - 138 L N 117.418 - 139 C HA 5.093 - 139 C HN 8.834 - 139 C C 174.250 - 139 C CA 57.472 - 139 C CB 27.839 - 139 C N 120.532 - 140 L HA 5.300 - 140 L HN 9.924 - 140 L C 175.812 - 140 L CA 52.812 - 140 L CB 42.807 - 140 L N 127.852 - 141 E HA 5.236 - 141 E HN 9.206 - 141 E C 176.407 - 141 E CA 55.936 - 141 E CB 30.967 - 141 E N 125.367 - 142 V HA 5.051 - 142 V HN 9.371 - 142 V C 175.447 - 142 V CA 60.145 - 142 V CB 35.096 - 142 V N 127.671 - 143 T HA 5.625 - 143 T HN 9.174 - 143 T C 175.137 - 143 T CA 60.956 - 143 T CB 70.614 - 143 T N 123.907 - 144 L HA 4.656 - 144 L HN 8.432 - 144 L C 175.006 - 144 L CA 54.065 - 144 L CB 40.683 - 144 L N 129.337 - 145 K HA 4.332 - 145 K HN 8.966 - 145 K C 177.569 - 145 K CA 58.807 - 145 K CB 32.499 - 145 K N 128.440 - 146 T HA 4.524 - 146 T HN 7.369 - 146 T C 172.496 - 146 T CA 60.072 - 146 T CB 72.505 - 146 T N 106.210 - 147 A HA 5.024 - 147 A HN 8.278 - 147 A C 176.041 - 147 A CA 52.031 - 147 A CB 21.728 - 147 A N 123.241 - 148 V HA 4.589 - 148 V HN 8.725 - 148 V C 175.047 - 148 V CA 59.445 - 148 V CB 35.319 - 148 V N 118.520 - -S2 -33 0.504600163832 P -34 0.515631231601 E -35 0.556395594267 E -36 0.65262201214 W -37 0.761980134984 L -38 0.834773537601 D -39 0.851795004994 I -40 0.842609532835 L -41 0.815659227925 G -42 0.797901398723 N -43 0.790099781329 G -44 0.820138615285 L -45 0.866980268436 L -46 0.913382947397 R -47 0.924820668591 K -48 0.901836934438 K -49 0.871689387911 T -50 0.802162962197 L -51 0.765758057509 V -52 0.730444078786 P -53 0.731258019641 G -55 0.690587075812 P -56 0.67861827285 G -57 0.694452179603 S -58 0.754155681049 S -59 0.818216515859 R -60 0.860984992123 P -61 0.86997014258 V -62 0.849285467748 K -63 0.810206652314 G -64 0.804788157119 Q -65 0.824371488723 V -66 0.882557201814 V -67 0.906469163553 T -68 0.92490246209 V -69 0.910314181431 H -70 0.900336788946 L -71 0.881665470374 Q -72 0.877026208422 T -73 0.877663693028 S -74 0.87308179213 L -75 0.857144107265 E -76 0.831412949946 N -77 0.80489755973 G -78 0.777630614017 T -79 0.762890850424 R -80 0.767710819524 V -81 0.799879063791 Q -82 0.809753950605 E -83 0.796638680987 E -84 0.755127010891 P -85 0.776517436953 E -86 0.818916090281 L -87 0.881183596736 V -88 0.865283200225 F -89 0.835576139045 T -90 0.81007365218 L -91 0.798893659068 G -92 0.789217850127 D -93 0.801326514469 C -94 0.827421487302 D -95 0.86365774785 V -96 0.874378353376 I -97 0.871034084885 Q -98 0.87097391904 A -99 0.862900015623 L -100 0.866456118061 D -101 0.863220516774 L -102 0.868021202802 S -103 0.86952410185 V -104 0.852187512524 P -105 0.840000598267 L -106 0.833158383256 M -107 0.843711681523 D -108 0.844633879903 V -109 0.829216575454 G -110 0.840229286619 E -111 0.865930461285 T -112 0.909439141633 A -113 0.918848450365 M -114 0.922800831889 V -115 0.914161410922 T -116 0.915266099531 A -117 0.904683177242 D -118 0.895187440073 S -119 0.854038884952 K -120 0.801357070466 Y -121 0.766344908512 C -122 0.752865936228 Y -123 0.776940339367 G -124 0.799788984937 P -125 0.834186325354 Q -126 0.839299920324 G -128 0.741274699148 R -131 0.662994976777 Y -132 0.700860203656 I -134 0.744220914842 P -135 0.772875836567 H -136 0.783250783467 A -137 0.804277578196 A -138 0.836260565377 L -139 0.860070743927 C -140 0.888190568031 L -141 0.893131982358 E -142 0.904291154808 V -143 0.890526231768 T -144 0.870687816632 L -145 0.851976625875 K -146 0.854146837068 T -147 0.864854369742 A -148 0.87466390805 V - -pH -7.00 diff --git a/train_model/shifts/6925.tab b/train_model/shifts/6925.tab deleted file mode 100644 index f3092c6..0000000 --- a/train_model/shifts/6925.tab +++ /dev/null @@ -1,750 +0,0 @@ -REMARK 1 M HA 4.007 17.067 9.936 -REMARK 1 M C 176.581 17.067 9.936 -REMARK 1 M CA 56.401 17.067 9.936 -REMARK 1 M CB 35.027 17.067 9.936 -REMARK 47 S HN 8.873 18.270 9.936 -REMARK 47 S HA 4.593 18.270 9.936 -REMARK 47 S C 175.550 18.270 9.936 -REMARK 47 S CA 59.009 18.270 9.936 -REMARK 47 S CB 63.823 18.270 9.936 -REMARK 47 S N 116.999 18.270 9.936 -REMARK 51 F HN 8.154 26.280 9.936 -REMARK 51 F HA 4.567 26.280 9.936 -REMARK 51 F C 175.768 26.280 9.936 -REMARK 51 F CA 57.802 26.280 9.936 -REMARK 51 F CB 38.855 26.280 9.936 -REMARK 51 F N 121.356 26.280 9.936 -REMARK 52 A HN 8.084 23.963 9.936 -REMARK 52 A HA 4.106 23.963 9.936 -REMARK 52 A C 178.726 23.963 9.936 -REMARK 52 A CA 53.916 23.963 9.936 -REMARK 52 A CB 18.863 23.963 9.936 -REMARK 52 A N 124.694 23.963 9.936 -REMARK 53 R HN 8.203 18.630 9.936 -REMARK 53 R HA 4.215 18.630 9.936 -REMARK 53 R C 177.077 18.630 9.936 -REMARK 53 R CA 57.613 18.630 9.936 -REMARK 53 R CB 30.535 18.630 9.936 -REMARK 53 R N 117.769 18.630 9.936 -REMARK 110 T HN 6.932 16.883 9.936 -REMARK 110 T HA 4.244 16.883 9.936 -REMARK 110 T CA 63.117 16.883 9.936 -REMARK 110 T CB 71.366 16.883 9.936 -REMARK 110 T N 112.946 16.883 9.936 - -DATA SEQUENCE MERGEIWLVS LDPTAGHEQQ GTRPVLIVTP AAFNRVTRLP VVVPVTSGGN -DATA SEQUENCE FARTAGFAVS LDGVGIRTTG VVRCDQPRTI DMKARGGKRL ERVPETIMNE -DATA SEQUENCE VLGRLSTILT - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 E HN 8.367 - 2 E HA 4.579 - 2 E C 174.055 - 2 E CA 53.901 - 2 E CB 32.702 - 2 E N 126.837 - 3 R HN 8.581 - 3 R HA 3.801 - 3 R C 177.398 - 3 R CA 57.425 - 3 R CB 30.781 - 3 R N 124.837 - 4 G HN 8.881 - 4 G HA2 4.654 - 4 G HA3 3.921 - 4 G C 173.884 - 4 G CA 45.364 - 4 G N 116.219 - 5 E HN 7.807 - 5 E HA 4.772 - 5 E C 175.752 - 5 E CA 56.255 - 5 E CB 31.992 - 5 E N 117.590 - 6 I HN 9.259 - 6 I HA 5.557 - 6 I C 176.112 - 6 I CA 59.261 - 6 I CB 38.540 - 6 I N 122.461 - 7 W HN 9.569 - 7 W HA 5.214 - 7 W C 173.879 - 7 W CA 55.727 - 7 W CB 31.888 - 7 W N 130.315 - 8 L HN 9.462 - 8 L HA 4.725 - 8 L C 176.312 - 8 L CA 54.036 - 8 L CB 44.213 - 8 L N 124.256 - 9 V HN 8.648 - 9 V HA 4.657 - 9 V C 171.151 - 9 V CA 60.179 - 9 V CB 35.622 - 9 V N 127.724 - 10 S HN 8.047 - 10 S HA 4.665 - 10 S C 176.165 - 10 S CA 58.244 - 10 S CB 63.678 - 10 S N 118.650 - 11 L HN 8.452 - 11 L HA 4.176 - 11 L C 176.575 - 11 L CA 54.363 - 11 L CB 41.945 - 11 L N 128.628 - 12 D HN 7.230 - 12 D HA 4.536 - 12 D CA 54.573 - 12 D CB 41.164 - 12 D N 118.520 - 13 P HA 4.813 - 13 P C 176.752 - 13 P CA 61.830 - 13 P CB 34.950 - 14 T HN 8.439 - 14 T HA 4.445 - 14 T C 172.118 - 14 T CA 60.693 - 14 T CB 71.540 - 14 T N 113.299 - 15 A HN 8.191 - 15 A HA 4.729 - 15 A C 177.265 - 15 A CA 50.410 - 15 A CB 22.766 - 15 A N 122.600 - 16 G HN 8.532 - 16 G HA2 3.777 - 16 G HA3 3.503 - 16 G C 176.125 - 16 G CA 46.701 - 16 G N 106.573 - 17 H HN 10.304 - 17 H HA 4.654 - 17 H C 175.092 - 17 H CA 55.911 - 17 H CB 28.474 - 17 H N 125.819 - 18 E HN 7.847 - 18 E HA 3.827 - 18 E C 177.135 - 18 E CA 56.715 - 18 E CB 30.097 - 18 E N 121.818 - 19 Q HN 8.547 - 19 Q HA 3.864 - 19 Q C 174.206 - 19 Q CA 57.065 - 19 Q CB 28.410 - 19 Q N 123.333 - 20 Q HN 8.294 - 20 Q HA 4.766 - 20 Q C 176.972 - 20 Q CA 54.227 - 20 Q CB 32.240 - 20 Q N 124.237 - 21 G HN 9.311 - 21 G HA2 4.274 - 21 G HA3 4.028 - 21 G C 173.935 - 21 G CA 45.243 - 21 G N 110.375 - 22 T HN 8.335 - 22 T HA 4.976 - 22 T C 174.247 - 22 T CA 62.115 - 22 T CB 68.281 - 22 T N 116.756 - 23 R HN 8.554 - 23 R HA 4.995 - 23 R CA 52.469 - 23 R CB 30.205 - 23 R N 126.338 - 24 P HA 5.219 - 24 P C 175.813 - 24 P CA 61.430 - 24 P CB 31.268 - 25 V HN 9.561 - 25 V HA 5.017 - 25 V C 172.439 - 25 V CA 57.967 - 25 V CB 35.302 - 25 V N 115.209 - 26 L HN 9.278 - 26 L HA 5.272 - 26 L C 176.432 - 26 L CA 52.604 - 26 L CB 45.738 - 26 L N 124.846 - 27 I HN 9.046 - 27 I HA 4.012 - 27 I C 176.479 - 27 I CA 62.653 - 27 I CB 36.797 - 27 I N 126.071 - 28 V HN 9.030 - 28 V HA 4.286 - 28 V C 175.870 - 28 V CA 62.816 - 28 V CB 32.669 - 28 V N 123.435 - 29 T HN 7.591 - 29 T HA 4.579 - 29 T CA 58.414 - 29 T CB 68.000 - 29 T N 112.532 - 30 P HA 4.715 - 30 P C 177.915 - 30 P CA 62.020 - 30 P CB 33.109 - 31 A HN 9.407 - 31 A HA 4.323 - 31 A C 179.168 - 31 A CA 56.183 - 31 A CB 19.161 - 31 A N 125.840 - 32 A HN 8.967 - 32 A HA 4.067 - 32 A C 177.134 - 32 A CA 55.577 - 32 A CB 18.343 - 32 A N 118.495 - 33 F HN 7.145 - 33 F HA 4.361 - 33 F C 176.884 - 33 F CA 60.401 - 33 F CB 39.714 - 33 F N 118.008 - 34 N HN 8.435 - 34 N HA 4.037 - 34 N C 178.069 - 34 N CA 55.967 - 34 N CB 38.040 - 34 N N 120.012 - 35 R HN 8.824 - 35 R HA 4.067 - 35 R C 174.712 - 35 R CA 58.535 - 35 R CB 29.274 - 35 R N 118.733 - 36 V HN 7.137 - 36 V HA 3.874 - 36 V C 177.472 - 36 V CA 64.978 - 36 V CB 32.496 - 36 V N 118.184 - 37 T HN 7.948 - 37 T HA 3.893 - 37 T C 175.613 - 37 T CA 62.759 - 37 T CB 69.542 - 37 T N 109.092 - 38 R HN 7.639 - 38 R HA 3.838 - 38 R C 174.469 - 38 R CA 57.592 - 38 R CB 27.293 - 38 R N 114.998 - 39 L HN 7.832 - 39 L HA 5.225 - 39 L CA 52.373 - 39 L CB 44.118 - 39 L N 122.342 - 40 P HA 4.476 - 40 P C 175.035 - 40 P CA 61.912 - 40 P CB 32.891 - 41 V HN 7.563 - 41 V HA 4.396 - 41 V C 175.662 - 41 V CA 61.991 - 41 V CB 31.620 - 41 V N 117.996 - 42 V HN 8.811 - 42 V HA 5.759 - 42 V C 174.859 - 42 V CA 57.327 - 42 V CB 34.688 - 42 V N 120.544 - 43 V HN 8.423 - 43 V HA 5.014 - 43 V CA 56.553 - 43 V CB 32.103 - 43 V N 111.572 - 44 P HA 4.825 - 44 P C 173.653 - 44 P CA 62.775 - 44 P CB 32.966 - 45 V HN 8.287 - 45 V HA 4.996 - 45 V C 176.733 - 45 V CA 60.722 - 45 V CB 32.274 - 45 V N 120.884 - 46 T HN 9.161 - 46 T HA 4.728 - 46 T C 173.355 - 46 T CA 59.601 - 46 T CB 71.234 - 46 T N 119.587 - 48 G HN 8.516 - 48 G HA2 3.993 - 48 G HA3 3.993 - 48 G C 173.955 - 48 G CA 45.350 - 48 G N 110.897 - 49 G HN 8.222 - 49 G HA2 3.880 - 49 G HA3 3.880 - 49 G CA 45.291 - 49 G N 109.256 - 50 N HN 8.337 - 50 N HA 4.571 - 50 N C 175.261 - 50 N CA 53.658 - 50 N CB 38.489 - 50 N N 119.454 - 54 T HN 7.714 - 54 T HA 4.355 - 54 T C 175.154 - 54 T CA 61.627 - 54 T CB 68.893 - 54 T N 110.797 - 55 A HN 7.910 - 55 A HA 4.148 - 55 A C 178.392 - 55 A CA 54.064 - 55 A CB 18.986 - 55 A N 126.757 - 56 G HN 8.345 - 56 G HA2 3.751 - 56 G HA3 3.751 - 56 G C 174.944 - 56 G CA 45.908 - 56 G N 106.505 - 57 F HN 8.100 - 57 F HA 4.498 - 57 F C 173.047 - 57 F CA 57.861 - 57 F CB 40.440 - 57 F N 118.488 - 58 A HN 7.628 - 58 A HA 5.331 - 58 A C 177.155 - 58 A CA 50.914 - 58 A CB 20.701 - 58 A N 123.403 - 59 V HN 8.301 - 59 V HA 4.283 - 59 V C 175.300 - 59 V CA 61.250 - 59 V CB 34.877 - 59 V N 123.077 - 60 S HN 8.945 - 60 S HA 4.451 - 60 S C 175.100 - 60 S CA 59.193 - 60 S CB 63.612 - 60 S N 122.983 - 61 L HN 8.567 - 61 L HA 4.478 - 61 L C 177.132 - 61 L CA 54.008 - 61 L CB 41.463 - 61 L N 124.478 - 62 D HN 8.134 - 62 D HA 4.451 - 62 D C 177.659 - 62 D CA 56.275 - 62 D CB 40.569 - 62 D N 122.495 - 63 G HN 8.749 - 63 G HA2 4.060 - 63 G HA3 3.907 - 63 G C 175.496 - 63 G CA 46.162 - 63 G N 111.557 - 64 V HN 7.534 - 64 V HA 4.266 - 64 V C 176.457 - 64 V CA 62.160 - 64 V CB 31.816 - 64 V N 115.275 - 65 G HN 8.562 - 65 G HA2 4.101 - 65 G HA3 3.820 - 65 G C 174.975 - 65 G CA 46.161 - 65 G N 110.574 - 66 I HN 7.338 - 66 I HA 4.681 - 66 I C 175.173 - 66 I CA 60.023 - 66 I CB 38.446 - 66 I N 114.524 - 67 R HN 10.441 - 67 R HA 4.091 - 67 R C 178.755 - 67 R CA 58.560 - 67 R CB 30.374 - 67 R N 124.510 - 68 T HN 9.521 - 68 T HA 3.860 - 68 T C 172.437 - 68 T CA 65.148 - 68 T CB 68.510 - 68 T N 122.005 - 69 T HN 7.435 - 69 T HA 4.466 - 69 T C 172.890 - 69 T CA 59.299 - 69 T CB 71.180 - 69 T N 115.632 - 70 G HN 8.270 - 70 G HA2 4.666 - 70 G HA3 3.698 - 70 G C 173.069 - 70 G CA 43.647 - 70 G N 107.403 - 71 V HN 8.969 - 71 V HA 4.899 - 71 V C 174.192 - 71 V CA 58.645 - 71 V CB 35.156 - 71 V N 116.189 - 72 V HN 9.380 - 72 V HA 4.072 - 72 V C 176.576 - 72 V CA 62.175 - 72 V CB 32.323 - 72 V N 123.790 - 73 R HN 8.888 - 73 R HA 4.630 - 73 R C 175.832 - 73 R CA 53.166 - 73 R CB 26.902 - 73 R N 127.862 - 74 C HN 8.284 - 74 C HA 3.998 - 74 C C 170.651 - 74 C CA 62.085 - 74 C CB 27.538 - 74 C N 122.719 - 75 D HN 9.823 - 75 D HA 4.122 - 75 D C 175.311 - 75 D CA 52.981 - 75 D CB 39.080 - 75 D N 107.314 - 76 Q HN 6.986 - 76 Q HA 5.388 - 76 Q CA 53.946 - 76 Q CB 28.700 - 76 Q N 115.876 - 77 P HA 5.285 - 77 P C 178.679 - 77 P CA 62.599 - 77 P CB 31.532 - 78 R HN 9.366 - 78 R HA 4.689 - 78 R C 173.674 - 78 R CA 57.140 - 78 R CB 34.319 - 78 R N 118.521 - 79 T HN 6.951 - 79 T HA 4.990 - 79 T C 175.404 - 79 T CA 63.583 - 79 T CB 68.886 - 79 T N 124.112 - 80 I HN 8.332 - 80 I HA 4.949 - 80 I C 172.616 - 80 I CA 57.994 - 80 I CB 43.807 - 80 I N 122.300 - 81 D HN 10.519 - 81 D HA 4.774 - 81 D C 175.443 - 81 D CA 52.608 - 81 D CB 40.990 - 81 D N 123.075 - 82 M HN 6.829 - 82 M CA 57.660 - 82 M CB 33.663 - 82 M N 125.414 - 83 K HN 8.353 - 83 K HA 4.308 - 83 K C 180.598 - 83 K CA 58.566 - 83 K CB 32.025 - 83 K N 119.289 - 84 A HN 8.237 - 84 A HA 4.088 - 84 A C 179.655 - 84 A CA 54.463 - 84 A CB 18.187 - 84 A N 124.018 - 85 R HN 7.407 - 85 R HA 4.244 - 85 R C 176.683 - 85 R CA 56.400 - 85 R CB 31.720 - 85 R N 113.696 - 86 G HN 7.864 - 86 G HA2 4.029 - 86 G HA3 4.029 - 86 G C 175.891 - 86 G CA 46.588 - 86 G N 110.246 - 87 G HN 8.317 - 87 G HA2 4.701 - 87 G HA3 3.696 - 87 G C 173.063 - 87 G CA 46.384 - 87 G N 106.057 - 88 K HN 8.467 - 88 K HA 4.635 - 88 K C 174.101 - 88 K CA 54.429 - 88 K CB 36.178 - 88 K N 121.636 - 89 R HN 7.821 - 89 R HA 4.602 - 89 R C 175.795 - 89 R CA 57.281 - 89 R CB 29.925 - 89 R N 128.514 - 90 L HN 9.315 - 90 L HA 4.532 - 90 L C 176.258 - 90 L CA 56.158 - 90 L CB 44.771 - 90 L N 126.970 - 91 E HN 7.614 - 91 E HA 4.653 - 91 E C 172.812 - 91 E CA 55.331 - 91 E CB 28.842 - 91 E N 112.505 - 92 R HN 8.321 - 92 R HA 5.281 - 92 R C 175.619 - 92 R CA 55.083 - 92 R CB 33.582 - 92 R N 118.724 - 93 V HN 8.494 - 93 V HA 4.656 - 93 V CA 58.674 - 93 V CB 31.339 - 93 V N 115.456 - 94 P HA 4.635 - 94 P C 177.476 - 94 P CA 62.318 - 94 P CB 32.691 - 95 E HN 9.000 - 95 E HA 3.932 - 95 E C 177.817 - 95 E CA 59.891 - 95 E CB 29.534 - 95 E N 124.372 - 96 T HN 7.968 - 96 T HA 4.038 - 96 T C 177.606 - 96 T CA 64.922 - 96 T CB 67.894 - 96 T N 109.384 - 97 I HN 6.840 - 97 I HA 3.976 - 97 I C 177.760 - 97 I CA 60.927 - 97 I CB 35.931 - 97 I N 121.490 - 98 M HN 7.504 - 98 M HA 4.453 - 98 M C 178.246 - 98 M CA 56.723 - 98 M CB 32.254 - 98 M N 120.466 - 99 N HN 8.709 - 99 N HA 4.464 - 99 N C 178.851 - 99 N CA 56.157 - 99 N CB 37.655 - 99 N N 117.546 - 100 E HN 7.533 - 100 E HA 4.166 - 100 E C 179.106 - 100 E CA 59.449 - 100 E CB 29.730 - 100 E N 122.522 - 101 V HN 8.211 - 101 V HA 3.897 - 101 V C 177.849 - 101 V CA 66.025 - 101 V CB 31.989 - 101 V N 121.887 - 102 L HN 8.598 - 102 L HA 4.049 - 102 L C 180.090 - 102 L CA 58.189 - 102 L CB 40.565 - 102 L N 119.120 - 103 G HN 8.093 - 103 G HA2 4.013 - 103 G HA3 3.860 - 103 G C 177.143 - 103 G CA 47.131 - 103 G N 107.648 - 104 R HN 8.003 - 104 R HA 4.192 - 104 R C 180.060 - 104 R CA 58.141 - 104 R CB 29.796 - 104 R N 121.822 - 105 L HN 8.416 - 105 L HA 4.036 - 105 L C 178.798 - 105 L CA 58.023 - 105 L CB 42.249 - 105 L N 120.802 - 106 S HN 8.360 - 106 S HA 4.023 - 106 S C 176.660 - 106 S CA 61.952 - 106 S CB 62.726 - 106 S N 113.925 - 107 T HN 7.438 - 107 T HA 4.395 - 107 T C 176.317 - 107 T CA 65.306 - 107 T CB 69.309 - 107 T N 113.393 - 108 I HN 7.325 - 108 I HA 4.141 - 108 I C 174.733 - 108 I CA 63.143 - 108 I CB 38.755 - 108 I N 116.081 - 109 L HN 7.205 - 109 L HA 4.239 - 109 L C 174.434 - 109 L CA 54.090 - 109 L CB 42.701 - 109 L N 116.826 - -S2 -2 0.671100569604 E -3 0.691743737911 R -4 0.741914312708 G -5 0.809399928763 E -6 0.866303553147 I -7 0.89714527447 W -8 0.898801785678 L -9 0.887413851893 V -10 0.843476644191 S -11 0.82266551999 L -12 0.814491609639 D -13 0.831284209863 P -14 0.834384211909 T -15 0.832953044844 A -16 0.821385742174 G -17 0.814088945778 H -18 0.807335079475 E -19 0.79237324305 Q -20 0.772294300577 Q -21 0.754895441685 G -22 0.784174948178 T -23 0.837964361648 R -24 0.899463171819 P -25 0.920609819261 V -26 0.885077056326 L -27 0.804688494691 I -28 0.753699184068 V -29 0.755374461612 T -30 0.802008990049 P -31 0.839020370476 A -32 0.852188543961 A -33 0.859191723414 F -34 0.867123015388 N -35 0.858390757453 R -36 0.85631696945 V -37 0.854879749043 T -38 0.861010749543 R -39 0.838616438591 L -40 0.842872621482 P -41 0.861586670819 V -42 0.909703119891 V -43 0.916772929947 V -44 0.898148681027 P -45 0.863950066113 V -46 0.807461461632 T -48 0.485426643674 G -49 0.384006691968 G -50 0.356054702182 N -54 0.537586052685 T -55 0.587712779147 A -56 0.658591642564 G -57 0.744099379675 F -58 0.812465747654 A -59 0.784128233588 V -60 0.764913425462 S -61 0.754566494521 L -62 0.781396725614 D -63 0.724947710493 G -64 0.707562549387 V -65 0.718108895323 G -66 0.811783698643 I -67 0.872369349132 R -68 0.897278279736 T -69 0.892521087436 T -70 0.876184438903 G -71 0.865782050873 V -72 0.853950571701 V -73 0.868361734424 R -74 0.883146913873 C -75 0.898357249804 D -76 0.896130134663 Q -77 0.891786622321 P -78 0.895959124629 R -79 0.894667049427 T -80 0.888135729445 I -81 0.8624552163 D -82 0.851608757612 M -83 0.833371277549 K -84 0.805354877792 A -85 0.775394974079 R -86 0.774320226544 G -87 0.800306414021 G -88 0.822705910615 K -89 0.829449371752 R -90 0.837042468482 L -91 0.850599591733 E -92 0.847852964631 R -93 0.845359777375 V -94 0.847757050225 P -95 0.865226233098 E -96 0.863927686479 T -97 0.856579423091 I -98 0.856363553516 M -99 0.870008844714 N -100 0.881312929125 E -101 0.875214115582 V -102 0.86715133866 L -103 0.85290208181 G -104 0.854601897496 R -105 0.853727707164 L -106 0.858191931174 S -107 0.852361591327 T -108 0.845011235885 I -109 0.84144610893 L - -pH -5.80 diff --git a/train_model/shifts/6932.tab b/train_model/shifts/6932.tab deleted file mode 100644 index 8065329..0000000 --- a/train_model/shifts/6932.tab +++ /dev/null @@ -1,905 +0,0 @@ -REMARK 37 K HN 7.270 54.627 32.094 -REMARK 37 K HA 4.467 54.627 32.094 -REMARK 37 K C 176.896 54.627 32.094 -REMARK 37 K CA 56.422 54.627 32.094 -REMARK 37 K CB 32.262 54.627 32.094 -REMARK 37 K CG 25.220 54.627 32.094 -REMARK 37 K N 117.771 54.627 32.094 -REMARK 92 K HN 8.480 52.870 32.094 -REMARK 92 K HA 4.887 52.870 32.094 -REMARK 92 K C 176.826 52.870 32.094 -REMARK 92 K CA 54.312 52.870 32.094 -REMARK 92 K CB 33.682 52.870 32.094 -REMARK 92 K CG 24.590 52.870 32.094 -REMARK 92 K N 128.031 52.870 32.094 -REMARK 93 I HN 9.270 53.607 32.094 -REMARK 93 I HA 4.457 53.607 32.094 -REMARK 93 I C 175.036 53.607 32.094 -REMARK 93 I CA 61.802 53.607 32.094 -REMARK 93 I CB 39.962 53.607 32.094 -REMARK 93 I N 128.421 53.607 32.094 -REMARK 94 N HN 9.050 58.287 32.094 -REMARK 94 N HA 5.027 58.287 32.094 -REMARK 94 N C 175.396 58.287 32.094 -REMARK 94 N CA 51.522 58.287 32.094 -REMARK 94 N CB 37.812 58.287 32.094 -REMARK 94 N N 128.101 58.287 32.094 -REMARK 95 E HN 8.990 63.637 32.094 -REMARK 95 E HA 3.767 63.637 32.094 -REMARK 95 E C 178.686 63.637 32.094 -REMARK 95 E CA 60.142 63.637 32.094 -REMARK 95 E CB 29.942 63.637 32.094 -REMARK 95 E CG 37.600 63.637 32.094 -REMARK 95 E N 124.541 63.637 32.094 -REMARK 96 E HN 8.420 58.920 32.094 -REMARK 96 E HA 4.147 58.920 32.094 -REMARK 96 E C 177.936 58.920 32.094 -REMARK 96 E CA 59.002 58.920 32.094 -REMARK 96 E CB 29.202 58.920 32.094 -REMARK 96 E CG 36.940 58.920 32.094 -REMARK 96 E N 118.941 58.920 32.094 -REMARK 97 A HN 7.340 57.997 32.094 -REMARK 97 A HA 4.257 57.997 32.094 -REMARK 97 A C 176.566 57.997 32.094 -REMARK 97 A CA 51.522 57.997 32.094 -REMARK 97 A CB 19.252 57.997 32.094 -REMARK 97 A N 120.041 57.997 32.094 -REMARK 98 K HN 7.660 56.207 32.094 -REMARK 98 K HA 2.867 56.207 32.094 -REMARK 98 K C 174.736 56.207 32.094 -REMARK 98 K CA 56.912 56.207 32.094 -REMARK 98 K CB 29.592 56.207 32.094 -REMARK 98 K CG 25.210 56.207 32.094 -REMARK 98 K N 114.901 56.207 32.094 -REMARK 101 E HN 8.830 55.587 32.094 -REMARK 101 E HA 5.667 55.587 32.094 -REMARK 101 E C 176.016 55.587 32.094 -REMARK 101 E CA 53.752 55.587 32.094 -REMARK 101 E CB 33.182 55.587 32.094 -REMARK 101 E CG 36.550 55.587 32.094 -REMARK 101 E N 122.011 55.587 32.094 -REMARK 102 L HN 8.850 60.277 32.094 -REMARK 102 L HA 4.807 60.277 32.094 -REMARK 102 L C 176.686 60.277 32.094 -REMARK 102 L CA 55.362 60.277 32.094 -REMARK 102 L CB 45.412 60.277 32.094 -REMARK 102 L CG 26.500 60.277 32.094 -REMARK 102 L N 124.501 60.277 32.094 -REMARK 103 G HN 9.120 70.497 32.094 -REMARK 103 G HA2 4.170 70.497 32.094 -REMARK 103 G HA3 3.980 70.497 32.094 -REMARK 103 G C 175.566 70.497 32.094 -REMARK 103 G CA 47.162 70.497 32.094 -REMARK 103 G N 116.091 70.497 32.094 -REMARK 104 G HN 9.010 72.277 32.094 -REMARK 104 G HA2 4.040 72.277 32.094 -REMARK 104 G HA3 3.530 72.277 32.094 -REMARK 104 G C 173.786 72.277 32.094 -REMARK 104 G CA 44.462 72.277 32.094 -REMARK 104 G N 107.101 72.277 32.094 -REMARK 105 H HN 7.790 75.197 32.094 -REMARK 105 H HA 4.677 75.197 32.094 -REMARK 105 H C 174.046 75.197 32.094 -REMARK 105 H CA 54.802 75.197 32.094 -REMARK 105 H CB 33.422 75.197 32.094 -REMARK 105 H N 121.431 75.197 32.094 -REMARK 106 T HN 8.240 66.440 32.094 -REMARK 106 T HA 4.817 66.440 32.094 -REMARK 106 T C 173.576 66.440 32.094 -REMARK 106 T CA 61.982 66.440 32.094 -REMARK 106 T CB 69.512 66.440 32.094 -REMARK 106 T N 118.601 66.440 32.094 -REMARK 107 F HN 9.280 56.500 32.094 -REMARK 107 F HA 4.567 56.500 32.094 -REMARK 107 F C 173.546 56.500 32.094 -REMARK 107 F CA 56.992 56.500 32.094 -REMARK 107 F CB 41.292 56.500 32.094 -REMARK 107 F N 128.001 56.500 32.094 -REMARK 108 A HN 8.920 52.950 32.094 -REMARK 108 A HA 5.157 52.950 32.094 -REMARK 108 A C 176.996 52.950 32.094 -REMARK 108 A CA 49.312 52.950 32.094 -REMARK 108 A CB 21.562 52.950 32.094 -REMARK 108 A N 126.401 52.950 32.094 -REMARK 109 E HN 7.830 51.433 32.094 -REMARK 109 E HA 4.047 51.433 32.094 -REMARK 109 E C 177.956 51.433 32.094 -REMARK 109 E CA 57.562 51.433 32.094 -REMARK 109 E CB 30.852 51.433 32.094 -REMARK 109 E CG 38.520 51.433 32.094 -REMARK 109 E N 119.341 51.433 32.094 - -DATA SEQUENCE AALKAGEVIG SALPASPGAA AGKVYFTADE AKAAHEKGER VILVRLETSP -DATA SEQUENCE EDIEGMHAAE GILTVRGGMT SHAAVVARGM GTCCVSGCGE IKINEEAKTF -DATA SEQUENCE ELGGHTFAEG DYISLDGSTG KIYKGDIE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 A HN 8.130 - 1 A HA 4.277 - 1 A C 178.676 - 1 A CA 53.182 - 1 A CB 18.452 - 1 A N 122.291 - 2 A HN 7.860 - 2 A HA 4.307 - 2 A C 178.626 - 2 A CA 52.692 - 2 A CB 18.942 - 2 A N 122.571 - 3 L HN 7.690 - 3 L HA 4.127 - 3 L C 178.096 - 3 L CA 55.702 - 3 L CB 41.842 - 3 L CG 27.112 - 3 L N 120.291 - 4 K HN 8.000 - 4 K HA 4.307 - 4 K C 176.706 - 4 K CA 56.632 - 4 K CB 32.562 - 4 K CG 24.692 - 4 K N 121.261 - 5 A HN 7.860 - 5 A HA 4.467 - 5 A C 178.126 - 5 A CA 52.172 - 5 A CB 19.062 - 5 A N 123.551 - 6 G HN 7.990 - 6 G HA2 3.740 - 6 G HA3 4.090 - 6 G C 173.276 - 6 G CA 45.012 - 6 G N 107.891 - 7 E HN 8.770 - 7 E HA 4.577 - 7 E C 175.416 - 7 E CA 55.502 - 7 E CB 30.412 - 7 E CG 30.532 - 7 E N 122.751 - 8 V HN 8.390 - 8 V HA 3.897 - 8 V C 177.716 - 8 V CA 62.902 - 8 V CB 31.912 - 8 V N 127.601 - 9 I HN 9.020 - 9 I HA 4.887 - 9 I C 175.096 - 9 I CA 60.632 - 9 I CB 39.682 - 9 I N 122.351 - 10 G HN 7.530 - 10 G HA2 4.090 - 10 G HA3 3.710 - 10 G C 170.206 - 10 G CA 45.142 - 10 G N 108.261 - 11 S HN 8.460 - 11 S HA 5.267 - 11 S C 173.266 - 11 S CA 57.242 - 11 S CB 65.292 - 11 S N 112.831 - 12 A HN 9.190 - 12 A HA 4.657 - 12 A C 175.646 - 12 A CA 51.562 - 12 A CB 18.502 - 12 A N 128.631 - 13 L HN 8.520 - 13 L HA 4.797 - 13 L CA 53.672 - 13 L CB 41.612 - 13 L N 122.791 - 14 P HA 4.687 - 14 P C 174.576 - 14 P CA 61.202 - 14 P CB 29.362 - 14 P CG 26.742 - 15 A HN 7.940 - 15 A HA 4.257 - 15 A C 178.066 - 15 A CA 54.422 - 15 A CB 20.112 - 15 A N 129.101 - 16 S HN 7.920 - 16 S HA 4.977 - 16 S CA 54.402 - 16 S CB 64.882 - 16 S N 112.001 - 17 P HA 3.977 - 17 P C 175.806 - 17 P CA 63.012 - 17 P CB 33.342 - 17 P CG 26.732 - 18 G HN 7.090 - 18 G HA2 3.650 - 18 G HA3 4.470 - 18 G C 172.116 - 18 G CA 43.592 - 18 G N 106.791 - 19 A HN 8.410 - 19 A HA 5.497 - 19 A C 176.726 - 19 A CA 51.012 - 19 A CB 20.912 - 19 A N 124.051 - 20 A HN 8.700 - 20 A HA 4.937 - 20 A C 174.776 - 20 A CA 51.062 - 20 A CB 24.452 - 20 A N 123.911 - 21 A HN 8.420 - 21 A HA 5.437 - 21 A C 176.626 - 21 A CA 51.192 - 21 A CB 23.552 - 21 A N 123.921 - 22 G HN 8.360 - 22 G HA2 3.870 - 22 G HA3 3.510 - 22 G C 169.556 - 22 G CA 45.932 - 22 G N 104.701 - 23 K HN 8.750 - 23 K HA 3.917 - 23 K C 178.046 - 23 K CA 55.422 - 23 K CB 35.172 - 23 K CG 24.852 - 23 K N 120.221 - 24 V HN 8.590 - 24 V HA 4.267 - 24 V C 175.246 - 24 V CA 62.972 - 24 V CB 32.582 - 24 V N 121.281 - 25 Y HN 8.350 - 25 Y HA 4.527 - 25 Y C 175.396 - 25 Y CA 58.652 - 25 Y CB 43.292 - 25 Y N 122.131 - 26 F HN 9.750 - 26 F HA 5.287 - 26 F C 176.856 - 26 F CA 59.042 - 26 F CB 41.272 - 26 F N 116.481 - 27 T HN 7.330 - 27 T HA 4.957 - 27 T C 174.476 - 27 T CA 58.772 - 27 T CB 72.702 - 27 T N 104.951 - 28 A HN 10.230 - 28 A HA 3.977 - 28 A C 179.346 - 28 A CA 55.442 - 28 A CB 19.042 - 28 A N 127.921 - 29 D HN 9.120 - 29 D HA 4.457 - 29 D C 180.036 - 29 D CA 57.462 - 29 D CB 40.042 - 29 D N 117.381 - 30 E HN 7.560 - 30 E HA 4.127 - 30 E C 178.966 - 30 E CA 58.682 - 30 E CB 29.812 - 30 E CG 38.222 - 30 E N 119.341 - 31 A HN 8.270 - 31 A HA 3.687 - 31 A C 178.656 - 31 A CA 54.712 - 31 A CB 18.462 - 31 A N 123.391 - 32 K HN 8.280 - 32 K HA 3.847 - 32 K C 178.236 - 32 K CA 59.682 - 32 K CB 32.632 - 32 K CG 24.642 - 32 K N 117.991 - 33 A HN 7.670 - 33 A HA 4.177 - 33 A C 180.596 - 33 A CA 54.702 - 33 A CB 17.912 - 33 A N 121.091 - 34 A HN 7.650 - 34 A HA 3.957 - 34 A C 180.526 - 34 A CA 54.772 - 34 A CB 17.922 - 34 A N 121.501 - 35 H HN 8.250 - 35 H HA 5.147 - 35 H C 180.146 - 35 H CA 58.172 - 35 H CB 28.782 - 35 H N 119.221 - 36 E HN 8.400 - 36 E HA 4.047 - 36 E C 178.196 - 36 E CA 58.702 - 36 E CB 28.812 - 36 E CG 36.912 - 36 E N 121.731 - 38 G HN 7.830 - 38 G HA2 3.610 - 38 G HA3 4.340 - 38 G C 175.116 - 38 G CA 44.672 - 38 G N 107.591 - 39 E HN 7.640 - 39 E HA 4.587 - 39 E C 179.796 - 39 E CA 55.922 - 39 E CB 29.422 - 39 E CG 35.552 - 39 E N 119.861 - 40 R HN 8.520 - 40 R HA 4.817 - 40 R C 177.366 - 40 R CA 55.982 - 40 R CB 31.952 - 40 R CG 28.422 - 40 R N 123.391 - 41 V HN 9.320 - 41 V HA 5.377 - 41 V C 175.086 - 41 V CA 60.642 - 41 V CB 36.342 - 41 V N 121.711 - 42 I HN 8.860 - 42 I HA 4.697 - 42 I C 174.486 - 42 I CA 57.182 - 42 I CB 37.982 - 42 I N 127.311 - 43 L HN 7.610 - 43 L HA 4.687 - 43 L C 173.716 - 43 L CA 53.142 - 43 L CB 44.072 - 43 L CG 26.272 - 43 L N 128.211 - 44 V HN 8.220 - 44 V HA 5.167 - 44 V C 175.466 - 44 V CA 60.432 - 44 V CB 32.042 - 44 V N 128.901 - 45 R HN 7.970 - 45 R HA 4.817 - 45 R C 175.726 - 45 R CA 52.172 - 45 R CB 35.832 - 45 R CG 26.662 - 45 R N 121.301 - 46 L HN 9.300 - 46 L HA 3.997 - 46 L C 176.376 - 46 L CA 59.192 - 46 L CB 42.612 - 46 L CG 26.872 - 46 L N 123.291 - 47 E HN 7.250 - 47 E HA 4.497 - 47 E C 175.506 - 47 E CA 55.182 - 47 E CB 32.132 - 47 E CG 35.492 - 47 E N 108.911 - 48 T HN 8.930 - 48 T HA 5.047 - 48 T C 173.536 - 48 T CA 61.202 - 48 T CB 70.132 - 48 T N 113.411 - 49 S HN 8.640 - 49 S HA 4.097 - 49 S CA 55.472 - 49 S CB 64.862 - 49 S N 116.991 - 50 P HA 4.307 - 50 P C 178.346 - 50 P CA 65.802 - 50 P CB 31.602 - 50 P CG 27.752 - 51 E HN 8.300 - 51 E HA 4.267 - 51 E C 178.066 - 51 E CA 58.602 - 51 E CB 28.812 - 51 E CG 36.942 - 51 E N 116.351 - 52 D HN 8.460 - 52 D HA 4.797 - 52 D C 178.546 - 52 D CA 54.862 - 52 D CB 41.952 - 52 D N 118.631 - 53 I HN 7.310 - 53 I HA 4.067 - 53 I C 176.646 - 53 I CA 64.082 - 53 I CB 38.382 - 53 I N 120.831 - 54 E HN 8.740 - 54 E HA 4.317 - 54 E C 181.066 - 54 E CA 59.852 - 54 E CB 28.802 - 54 E CG 36.902 - 54 E N 121.401 - 55 G HN 7.960 - 55 G HA2 3.650 - 55 G HA3 3.860 - 55 G C 174.736 - 55 G CA 47.212 - 55 G N 107.481 - 56 M HN 8.080 - 56 M HA 3.727 - 56 M C 178.096 - 56 M CA 59.252 - 56 M CB 33.182 - 56 M CG 32.512 - 56 M N 119.941 - 57 H HN 8.090 - 57 H HA 4.417 - 57 H C 175.656 - 57 H CA 58.422 - 57 H CB 29.822 - 57 H N 116.681 - 58 A HN 6.940 - 58 A HA 3.817 - 58 A C 176.036 - 58 A CA 52.062 - 58 A CB 19.102 - 58 A N 119.181 - 59 A HN 6.820 - 59 A HA 4.227 - 59 A C 176.896 - 59 A CA 51.742 - 59 A CB 19.592 - 59 A N 119.421 - 60 E HN 9.470 - 60 E HA 4.327 - 60 E C 176.296 - 60 E CA 57.052 - 60 E CB 30.492 - 60 E CG 36.922 - 60 E N 121.851 - 61 G HN 7.160 - 61 G HA2 3.060 - 61 G HA3 4.700 - 61 G C 170.186 - 61 G CA 44.302 - 62 I HN 7.680 - 62 I HA 4.807 - 62 I C 171.836 - 62 I CA 59.652 - 62 I CB 41.382 - 62 I N 121.511 - 63 L HN 8.740 - 63 L HA 5.657 - 63 L C 174.536 - 63 L CA 52.442 - 63 L CB 45.622 - 63 L CG 26.932 - 63 L N 131.321 - 64 T HN 8.100 - 64 T HA 6.217 - 64 T C 174.746 - 64 T CA 56.862 - 64 T CB 71.682 - 64 T N 112.421 - 65 V HN 7.460 - 65 V HA 4.007 - 65 V C 175.996 - 65 V CA 62.562 - 65 V CB 33.672 - 65 V N 120.491 - 66 R HN 8.610 - 66 R HA 4.737 - 66 R C 176.176 - 66 R CA 54.252 - 66 R CB 33.712 - 66 R CG 27.162 - 66 R N 117.421 - 67 G HN 8.650 - 67 G HA2 4.350 - 67 G HA3 3.730 - 67 G C 174.196 - 67 G CA 44.452 - 67 G N 111.571 - 68 G HN 8.270 - 68 G HA2 3.700 - 68 G HA3 4.410 - 68 G CA 44.142 - 68 G N 110.071 - 70 T HA 4.497 - 70 T C 174.256 - 70 T CA 60.242 - 70 T CB 67.902 - 71 S HN 7.480 - 71 S HA 4.467 - 71 S C 172.736 - 71 S CA 58.112 - 71 S CB 64.932 - 71 S N 118.541 - 72 H HN 8.630 - 72 H HA 3.997 - 72 H C 176.696 - 72 H CA 62.432 - 72 H CB 30.792 - 72 H N 122.721 - 73 A HN 8.550 - 73 A HA 3.647 - 73 A C 178.666 - 73 A CA 55.772 - 73 A CB 19.712 - 73 A N 118.831 - 74 A HN 6.530 - 74 A HA 3.677 - 74 A C 178.786 - 74 A CA 55.062 - 74 A CB 20.382 - 74 A N 116.471 - 75 V HN 8.130 - 75 V HA 3.507 - 75 V C 180.636 - 75 V CA 66.012 - 75 V CB 32.122 - 75 V N 116.741 - 76 V HN 8.490 - 76 V HA 3.577 - 76 V C 177.596 - 76 V CA 65.752 - 76 V CB 30.992 - 76 V N 122.091 - 77 A HN 8.530 - 77 A HA 3.907 - 77 A C 180.646 - 77 A CA 55.992 - 77 A CB 18.062 - 77 A N 123.591 - 78 R HN 8.110 - 78 R HA 4.457 - 78 R C 181.296 - 78 R CA 60.122 - 78 R CB 30.842 - 78 R N 118.091 - 79 G HN 7.670 - 79 G HA2 3.890 - 79 G C 175.386 - 79 G CA 46.632 - 79 G N 106.821 - 80 M HN 7.630 - 80 M HA 4.597 - 80 M C 176.786 - 80 M CA 55.882 - 80 M CB 33.772 - 80 M CG 31.162 - 80 M N 117.381 - 81 G HN 7.820 - 81 G HA2 4.010 - 81 G HA3 3.800 - 81 G C 175.186 - 81 G CA 46.232 - 81 G N 110.381 - 82 T HN 8.000 - 82 T HA 4.497 - 82 T C 173.186 - 82 T CA 61.412 - 82 T CB 71.032 - 82 T N 118.611 - 83 C HN 8.420 - 83 C HA 4.057 - 83 C C 173.906 - 83 C CA 58.632 - 83 C CB 27.332 - 83 C N 128.641 - 84 C HN 8.620 - 84 C HA 5.477 - 84 C C 172.976 - 84 C CA 56.412 - 84 C CB 29.282 - 84 C N 128.891 - 85 V HN 8.350 - 85 V HA 4.857 - 85 V C 174.296 - 85 V CA 61.412 - 85 V CB 33.322 - 85 V N 130.631 - 86 S HN 7.810 - 86 S HA 5.517 - 86 S C 175.126 - 86 S CA 55.202 - 86 S CB 67.192 - 86 S N 118.341 - 87 G HN 7.120 - 87 G HA2 3.810 - 87 G HA3 3.170 - 87 G C 176.136 - 87 G CA 47.722 - 87 G N 110.981 - 88 C HN 8.810 - 88 C HA 4.757 - 88 C C 174.006 - 88 C CA 58.192 - 88 C CB 25.422 - 88 C N 121.421 - 89 G HN 8.050 - 89 G HA2 4.130 - 89 G HA3 3.850 - 89 G C 174.636 - 89 G CA 46.762 - 89 G N 115.711 - 90 E HN 7.800 - 90 E HA 4.327 - 90 E C 177.176 - 90 E CA 58.082 - 90 E CB 29.832 - 90 E CG 37.862 - 90 E N 117.801 - 91 I HN 7.490 - 91 I HA 4.477 - 91 I C 175.816 - 91 I CA 62.912 - 91 I CB 38.532 - 91 I N 120.891 - 99 T HN 7.390 - 99 T HA 5.637 - 99 T C 174.776 - 99 T CA 59.132 - 99 T CB 73.392 - 99 T N 108.051 - 100 F HN 9.290 - 100 F HA 5.747 - 100 F C 172.046 - 100 F CA 56.432 - 100 F CB 42.952 - 100 F N 115.821 - 110 G HN 9.700 - 110 G HA2 3.040 - 110 G HA3 4.430 - 110 G C 173.906 - 110 G CA 44.612 - 110 G N 117.331 - 111 D HN 8.300 - 111 D HA 4.867 - 111 D C 176.276 - 111 D CA 54.592 - 111 D CB 41.682 - 111 D N 122.691 - 112 Y HN 8.600 - 112 Y HA 5.157 - 112 Y C 177.716 - 112 Y CA 59.152 - 112 Y CB 40.202 - 112 Y N 117.731 - 113 I HN 8.680 - 113 I HA 4.907 - 113 I C 173.846 - 113 I CA 60.272 - 113 I CB 42.362 - 113 I N 119.581 - 114 S HN 8.460 - 114 S HA 5.787 - 114 S C 172.486 - 114 S CA 56.932 - 114 S CB 66.092 - 114 S N 113.481 - 115 L HN 9.490 - 115 L HA 5.237 - 115 L C 176.046 - 115 L CA 52.732 - 115 L CB 47.222 - 115 L CG 27.002 - 115 L N 122.001 - 116 D HN 8.550 - 116 D HA 5.307 - 116 D C 177.366 - 116 D CA 52.622 - 116 D CB 42.752 - 116 D N 119.481 - 117 G HN 9.210 - 117 G HA2 4.430 - 117 G HA3 3.800 - 117 G C 174.516 - 117 G CA 46.382 - 117 G N 115.721 - 118 S HN 8.800 - 118 S HA 4.657 - 118 S C 176.436 - 118 S CA 60.792 - 118 S CB 62.702 - 118 S N 114.131 - 119 T HN 7.320 - 119 T HA 4.627 - 119 T C 176.586 - 119 T CA 61.232 - 119 T CB 70.982 - 119 T N 108.521 - 120 G HN 8.880 - 120 G HA2 4.370 - 120 G HA3 3.290 - 120 G C 172.816 - 120 G CA 44.982 - 120 G N 112.881 - 121 K HN 7.390 - 121 K HA 4.467 - 121 K C 174.056 - 121 K CA 56.972 - 121 K CB 35.132 - 121 K CG 26.442 - 121 K N 119.121 - 122 I HN 7.650 - 122 I HA 4.547 - 122 I C 174.546 - 122 I CA 60.342 - 122 I CB 41.142 - 122 I N 120.221 - 123 Y HN 9.390 - 123 Y HA 5.397 - 123 Y C 175.666 - 123 Y CA 55.862 - 123 Y CB 41.402 - 123 Y N 125.011 - 124 K HN 8.410 - 124 K HA 4.427 - 124 K C 176.176 - 124 K CA 56.892 - 124 K CB 34.162 - 124 K CG 25.712 - 124 K N 121.041 - 125 G HN 7.500 - 125 G HA2 4.150 - 125 G HA3 3.610 - 125 G C 171.396 - 125 G CA 44.722 - 125 G N 113.211 - 126 D HN 8.110 - 126 D HA 4.497 - 126 D C 176.116 - 126 D CA 52.102 - 126 D CB 41.272 - 126 D N 119.221 - 127 I HN 7.750 - 127 I HA 4.067 - 127 I C 175.126 - 127 I CA 61.042 - 127 I CB 37.992 - 127 I N 122.461 - 128 E HN 7.660 - 128 E HA 4.067 - 128 E CA 58.142 - 128 E CB 31.042 - 128 E N 129.881 - -S2 -1 0.391352039811 A -2 0.413336599778 A -3 0.447690030358 L -4 0.492284401539 K -5 0.541878754285 A -6 0.599927951382 G -7 0.687704389396 E -8 0.759549514314 V -9 0.823709906777 I -10 0.843175304961 G -11 0.842165434854 S -12 0.834681488119 A -13 0.825083938634 L -14 0.826999509422 P -15 0.820508273622 A -16 0.831498469966 S -17 0.839870449934 P -18 0.862604199253 G -19 0.881023156301 A -20 0.890263951194 A -21 0.884908007043 A -22 0.851431347468 G -23 0.7899270126 K -24 0.762841776478 V -25 0.77721144371 Y -26 0.838623864165 F -27 0.886634390623 T -28 0.903146197069 A -29 0.904269362423 D -30 0.890789570586 E -31 0.879946210594 A -32 0.873833158792 K -33 0.8829904629 A -34 0.890921966414 A -35 0.892448971501 H -36 0.863981729233 E -38 0.798038100199 G -39 0.811829897888 E -40 0.841671098048 R -41 0.890422385238 V -42 0.906433117423 I -43 0.911087158323 L -44 0.906847713512 V -45 0.897122628068 R -46 0.875772676168 L -47 0.849545648248 E -48 0.822527579467 T -49 0.813102974748 S -50 0.814922891775 P -51 0.821881522757 E -52 0.835367268521 D -53 0.837783535263 I -54 0.856211481342 E -55 0.855231999608 G -56 0.871304646914 M -57 0.863858654143 H -58 0.843525276245 A -59 0.836131229506 A -60 0.84874101458 E -61 0.893862558314 G -62 0.920951786855 I -63 0.928776563506 L -64 0.91302100412 T -65 0.852748022202 V -66 0.818511757731 R -67 0.781736225597 G -68 0.781582626773 G -70 0.791957118335 T -71 0.83368782161 S -72 0.900590167257 H -73 0.916481974422 A -74 0.919373176781 A -75 0.913548457528 V -76 0.908211620555 V -77 0.896538768336 A -78 0.858484617685 R -79 0.773873947097 G -80 0.715713790143 M -81 0.701085895774 G -82 0.756063785492 T -83 0.821136519481 C -84 0.876150058033 C -85 0.894609969604 V -86 0.893585856535 S -87 0.868619242134 G -88 0.818984302504 C -89 0.781749362769 G -90 0.756712341368 E -91 0.757283685762 I -99 0.935344625877 T -100 0.940824971001 F -110 0.873207181985 G -111 0.867905452996 D -112 0.878403640339 Y -113 0.898605101581 I -114 0.912778394146 S -115 0.898523000871 L -116 0.859101881943 D -117 0.828383715983 G -118 0.814261632008 S -119 0.818000843151 T -120 0.819791594774 G -121 0.827950110817 K -122 0.828304645638 I -123 0.828518533002 Y -124 0.801822058578 K -125 0.778885926489 G -126 0.754538051766 D -127 0.742367512581 I -128 0.73714453682 E - -pH -7.00 diff --git a/train_model/shifts/6939.tab b/train_model/shifts/6939.tab deleted file mode 100644 index ca4b2c3..0000000 --- a/train_model/shifts/6939.tab +++ /dev/null @@ -1,637 +0,0 @@ -REMARK 44 F HN 7.945 32.603 18.175 -REMARK 44 F CA 57.640 32.603 18.175 -REMARK 44 F CB 42.836 32.603 18.175 -REMARK 44 F N 125.034 32.603 18.175 -REMARK 143 A HN 8.080 37.803 18.175 -REMARK 143 A CA 52.269 37.803 18.175 -REMARK 143 A CB 19.310 37.803 18.175 -REMARK 143 A N 127.708 37.803 18.175 -REMARK 144 W HN 7.462 39.967 18.175 -REMARK 144 W CA 58.620 39.967 18.175 -REMARK 144 W CB 30.164 39.967 18.175 -REMARK 144 W N 126.010 39.967 18.175 - -DATA SEQUENCE DTSWRSEATF QFTVERFSRL SESVLSPPCF VRNLPWKIMV MPRFYPDRPH -DATA SEQUENCE QKSVGFFLQC NAESDSTSWS CHAQAVLKII NYRDDEKSFS RRISHLFFHK -DATA SEQUENCE ENDWGFSNFM AWSEVTDPEK GFIDDDKVTF EVFVQADAPH GVAW - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 T HN 8.323 - 2 T CA 62.245 - 2 T CB 70.064 - 2 T N 114.865 - 3 S HN 8.477 - 3 S CA 61.116 - 3 S CB 63.396 - 3 S N 117.405 - 4 W HN 7.496 - 4 W CA 57.011 - 4 W CB 29.297 - 4 W N 118.849 - 5 R HN 7.558 - 5 R CA 56.120 - 5 R CB 31.186 - 5 R N 121.395 - 6 S HN 8.872 - 6 S CA 59.682 - 6 S CB 64.591 - 6 S N 116.471 - 7 E HN 7.486 - 7 E CA 53.796 - 7 E CB 33.727 - 7 E N 116.565 - 8 A HN 8.351 - 8 A CA 52.776 - 8 A CB 23.585 - 8 A N 119.474 - 9 T HN 8.328 - 9 T CA 61.637 - 9 T CB 70.129 - 9 T N 116.169 - 10 F HN 9.469 - 10 F CA 55.925 - 10 F CB 41.394 - 10 F N 125.168 - 11 Q HN 8.606 - 11 Q CA 53.926 - 11 Q CB 33.380 - 11 Q N 117.297 - 12 F HN 9.541 - 12 F CA 55.773 - 12 F CB 43.849 - 12 F N 122.128 - 13 T HN 8.822 - 13 T CA 62.354 - 13 T CB 69.984 - 13 T N 127.389 - 14 V HN 9.138 - 14 V CA 62.158 - 14 V CB 33.141 - 14 V N 130.034 - 15 E HN 8.136 - 15 E CA 55.447 - 15 E CB 30.969 - 15 E N 125.639 - 16 R HN 8.921 - 16 R CA 56.316 - 16 R CB 27.842 - 16 R N 119.462 - 17 F HN 9.276 - 17 F CA 63.418 - 17 F CB 39.983 - 17 F N 122.228 - 18 S HN 9.543 - 18 S CA 62.140 - 18 S N 110.478 - 21 S HN 8.977 - 21 S CA 57.923 - 21 S CB 64.981 - 21 S N 120.049 - 22 E HN 7.719 - 22 E CA 54.556 - 22 E CB 32.142 - 22 E N 120.565 - 23 S HN 8.137 - 23 S CA 58.010 - 23 S CB 64.699 - 23 S N 112.196 - 24 V HN 9.205 - 24 V CA 60.377 - 24 V CB 35.813 - 24 V N 120.547 - 25 L HN 8.121 - 25 L CA 52.927 - 25 L CB 46.499 - 25 L N 123.822 - 26 S HN 8.609 - 26 S CA 57.575 - 26 S CB 63.314 - 26 S N 120.025 - 28 P CA 62.265 - 28 P CB 32.632 - 29 C HN 8.993 - 29 C CA 56.918 - 29 C CB 27.125 - 29 C N 123.615 - 30 F HN 9.054 - 30 F CA 58.553 - 30 F CB 40.135 - 30 F N 129.061 - 31 V HN 8.588 - 31 V CA 63.222 - 31 V CB 35.139 - 31 V N 123.629 - 32 R HN 9.423 - 32 R CA 56.793 - 32 R CB 27.624 - 32 R N 124.823 - 33 N HN 8.884 - 33 N CA 54.383 - 33 N CB 38.419 - 33 N N 110.437 - 34 L HN 7.773 - 34 L CA 51.183 - 34 L CB 44.205 - 34 L N 118.851 - 35 P CA 61.549 - 35 P CB 31.524 - 36 W HN 8.555 - 36 W CA 55.099 - 36 W CB 29.536 - 36 W N 127.225 - 37 K HN 9.227 - 37 K CA 54.882 - 37 K CB 38.853 - 37 K N 117.748 - 38 I HN 8.583 - 38 I CA 61.832 - 38 I CB 41.459 - 38 I N 122.982 - 39 M HN 9.219 - 39 M CA 54.122 - 39 M CB 37.528 - 39 M N 128.812 - 40 V HN 8.723 - 40 V CA 60.116 - 40 V CB 35.226 - 40 V N 126.475 - 41 M HN 8.838 - 41 M CA 53.466 - 41 M CB 33.966 - 41 M N 121.183 - 42 P CA 61.935 - 43 R HN 7.828 - 43 R CA 54.730 - 43 R CB 30.535 - 43 R N 121.117 - 46 P CA 64.870 - 46 P CB 31.915 - 47 D HN 8.632 - 47 D CA 54.113 - 47 D CB 40.634 - 47 D N 114.107 - 48 R HN 7.569 - 48 R CA 53.446 - 48 R CB 31.357 - 48 R N 119.088 - 53 S HN 9.546 - 53 S CA 57.684 - 53 S CB 67.870 - 53 S N 122.716 - 54 V HN 8.875 - 54 V CA 62.288 - 54 V CB 34.184 - 54 V N 120.057 - 55 G HN 9.293 - 55 G CA 45.195 - 55 G N 117.943 - 56 F HN 7.896 - 56 F CA 53.126 - 56 F CB 41.699 - 56 F N 128.093 - 57 F HN 9.769 - 57 F CA 55.773 - 57 F CB 43.480 - 57 F N 124.193 - 58 L HN 9.277 - 58 L CA 53.275 - 58 L CB 46.042 - 58 L N 123.924 - 59 Q HN 9.812 - 59 Q CA 53.970 - 59 Q CB 34.357 - 59 Q N 127.615 - 60 C HN 9.591 - 60 C CA 56.468 - 60 C CB 32.489 - 60 C N 129.147 - 61 N HN 8.072 - 61 N CA 53.079 - 61 N CB 39.309 - 61 N N 122.105 - 62 A HN 7.418 - 62 A CA 54.622 - 62 A CB 19.501 - 62 A N 118.370 - 63 E HN 8.176 - 63 E CA 56.381 - 63 E CB 29.579 - 63 E N 115.610 - 64 S HN 6.824 - 64 S CA 57.554 - 64 S CB 63.744 - 64 S N 112.954 - 65 D HN 8.712 - 65 D CA 54.122 - 65 D CB 40.765 - 65 D N 127.366 - 66 S HN 8.274 - 66 S CA 57.554 - 66 S CB 63.440 - 66 S N 115.341 - 67 T HN 8.651 - 67 T CA 60.877 - 67 T CB 68.869 - 67 T N 115.829 - 68 S HN 8.447 - 68 S CA 58.639 - 68 S CB 65.047 - 68 S N 115.878 - 69 W HN 6.966 - 69 W CA 55.186 - 69 W CB 30.513 - 69 W N 121.298 - 70 S HN 8.972 - 70 S CA 58.879 - 70 S CB 65.676 - 70 S N 112.042 - 71 C HN 9.578 - 71 C CA 60.442 - 71 C CB 30.253 - 71 C N 121.479 - 72 H HN 9.505 - 72 H CA 57.314 - 72 H CB 30.144 - 72 H N 133.403 - 73 A HN 8.534 - 73 A CA 51.320 - 73 A CB 24.431 - 73 A N 127.581 - 74 Q HN 8.332 - 74 Q CA 54.079 - 74 Q CB 31.968 - 74 Q N 117.876 - 75 A HN 9.035 - 75 A CA 50.625 - 75 A CB 23.997 - 75 A N 123.003 - 76 V HN 9.113 - 76 V CA 62.506 - 76 V CB 33.966 - 76 V N 121.526 - 77 L HN 9.139 - 77 L CA 55.447 - 77 L CB 42.459 - 77 L N 132.999 - 78 K HN 9.638 - 78 K CA 54.785 - 78 K CB 38.922 - 78 K N 126.138 - 79 I HN 9.092 - 79 I CA 61.702 - 79 I CB 39.266 - 79 I N 126.364 - 80 I HN 7.807 - 80 I CA 60.181 - 80 I CB 38.223 - 80 I N 127.629 - 81 N HN 8.469 - 81 N CA 52.384 - 81 N CB 40.156 - 81 N N 126.860 - 82 Y HN 8.363 - 82 Y CA 60.029 - 82 Y CB 38.679 - 82 Y N 125.277 - 83 R HN 7.498 - 83 R CA 57.162 - 83 R CB 30.578 - 83 R N 117.751 - 84 D HN 7.439 - 84 D CA 53.529 - 84 D CB 42.093 - 84 D N 118.193 - 85 D HN 9.025 - 85 D CA 57.042 - 85 D CB 41.621 - 85 D N 127.167 - 86 E HN 8.565 - 86 E CA 58.295 - 86 E CB 29.223 - 86 E N 118.491 - 87 K HN 8.028 - 87 K CA 55.185 - 87 K CB 32.269 - 87 K N 117.415 - 88 S HN 7.548 - 88 S CA 60.757 - 88 S CB 62.917 - 88 S N 118.225 - 89 F HN 8.604 - 89 F CA 58.014 - 89 F CB 42.787 - 89 F N 127.841 - 90 S HN 7.997 - 90 S CA 56.351 - 90 S CB 67.518 - 90 S N 121.973 - 91 R HN 9.069 - 91 R CA 55.250 - 91 R CB 37.215 - 91 R N 118.025 - 92 R HN 8.689 - 92 R CA 55.271 - 92 R CB 33.608 - 92 R N 121.371 - 93 I HN 9.086 - 93 I CA 59.397 - 93 I CB 44.364 - 93 I N 112.514 - 94 S HN 8.821 - 94 S CA 57.431 - 94 S CB 64.472 - 94 S N 117.172 - 95 H HN 8.743 - 95 H CA 55.128 - 95 H CB 31.199 - 95 H N 123.232 - 102 N HN 8.743 - 102 N CA 54.710 - 102 N CB 37.409 - 102 N N 124.323 - 103 D HN 8.343 - 103 D CA 52.723 - 103 D CB 43.544 - 103 D N 117.059 - 104 W HN 8.796 - 104 W CA 57.928 - 104 W CB 33.478 - 104 W N 115.457 - 105 G HN 7.454 - 105 G CA 46.243 - 105 G N 114.838 - 106 F HN 7.731 - 106 F CA 55.920 - 106 F CB 41.578 - 106 F N 119.230 - 107 S HN 9.050 - 107 S CA 61.427 - 107 S CB 63.479 - 107 S N 120.694 - 108 N HN 8.232 - 108 N CA 49.980 - 108 N CB 38.036 - 108 N N 119.444 - 109 F HN 8.266 - 109 F CA 63.932 - 109 F CB 40.735 - 109 F N 121.527 - 110 M HN 7.485 - 110 M CA 54.991 - 110 M CB 39.094 - 110 M N 110.747 - 111 A HN 9.048 - 111 A CA 53.220 - 111 A CB 18.705 - 111 A N 126.253 - 112 W HN 9.082 - 112 W CA 60.822 - 112 W CB 30.174 - 112 W N 127.222 - 113 S HN 9.324 - 113 S CA 60.434 - 113 S CB 62.226 - 113 S N 113.352 - 114 E HN 6.821 - 114 E CA 58.597 - 114 E CB 30.368 - 114 E N 121.275 - 115 V HN 7.196 - 115 V CA 65.164 - 115 V CB 31.751 - 115 V N 116.425 - 116 T HN 7.323 - 116 T CA 61.600 - 116 T CB 69.397 - 116 T N 103.185 - 117 D HN 6.957 - 117 D CA 51.829 - 117 D CB 41.611 - 117 D N 124.208 - 118 P CA 65.169 - 118 P CB 32.416 - 119 E HN 8.574 - 119 E CA 57.388 - 119 E CB 30.217 - 119 E N 116.589 - 120 K HN 7.813 - 120 K CA 57.237 - 120 K CB 32.852 - 120 K N 117.028 - 121 G HN 7.445 - 121 G CA 46.654 - 121 G N 104.880 - 122 F HN 9.087 - 122 F CA 58.619 - 122 F CB 39.116 - 122 F N 117.498 - 123 I HN 7.606 - 123 I CA 59.202 - 123 I CB 42.053 - 123 I N 116.823 - 124 D HN 8.153 - 124 D CA 53.436 - 124 D CB 42.636 - 124 D N 127.091 - 125 D HN 8.995 - 125 D CA 55.466 - 125 D CB 39.569 - 125 D N 128.418 - 126 D HN 8.692 - 126 D CA 54.624 - 126 D CB 42.161 - 126 D N 114.980 - 127 K HN 7.525 - 127 K CA 54.904 - 127 K CB 34.558 - 127 K N 116.565 - 128 V HN 7.919 - 128 V CA 61.146 - 128 V CB 35.465 - 128 V N 124.679 - 129 T HN 10.233 - 129 T CA 63.306 - 129 T CB 70.088 - 129 T N 125.912 - 130 F HN 8.815 - 130 F CA 56.351 - 130 F CB 41.470 - 130 F N 127.269 - 131 E HN 10.023 - 131 E CA 54.645 - 131 E CB 35.401 - 131 E N 123.947 - 132 V HN 8.732 - 132 V CA 59.894 - 132 V CB 35.573 - 132 V N 125.148 - 133 F HN 8.379 - 133 F CA 55.098 - 133 F CB 41.469 - 133 F N 127.245 - 134 V HN 8.858 - 134 V CA 58.965 - 134 V CB 34.472 - 134 V N 126.840 - 135 Q HN 8.376 - 135 Q CA 54.515 - 135 Q CB 31.167 - 135 Q N 124.984 - 136 A HN 8.526 - 136 A CA 50.563 - 136 A CB 22.593 - 136 A N 128.437 - 137 D HN 9.005 - 137 D CA 53.716 - 137 D CB 42.096 - 137 D N 126.738 - 138 A HN 8.517 - 138 A CA 51.312 - 138 A CB 17.617 - 138 A N 121.412 - 139 P CA 62.640 - 139 P CB 33.616 - 140 H HN 9.021 - 140 H CA 55.028 - 140 H CB 32.593 - 140 H N 118.951 - 141 G HN 8.641 - 141 G CA 46.351 - 141 G N 109.932 - 142 V HN 7.626 - 142 V CA 60.844 - 142 V CB 33.305 - 142 V N 115.693 - -S2 -2 0.716716214587 T -3 0.736026172313 S -4 0.751384455152 W -5 0.789688075898 R -6 0.8200935902 S -7 0.858008118335 E -8 0.846397597444 A -9 0.842623850217 T -10 0.863274754014 F -11 0.891364847245 Q -12 0.897668676377 F -13 0.850947528292 T -14 0.812474164442 V -15 0.809030336773 E -16 0.850063717878 R -17 0.900890821473 F -18 0.913171939586 S -21 0.831394422966 S -22 0.834895592594 E -23 0.844675668913 S -24 0.880007808551 V -25 0.873459040694 L -26 0.841465698937 S -28 0.806747652788 P -29 0.814850330732 C -30 0.811291977979 F -31 0.822467452856 V -32 0.839160340762 R -33 0.859060896174 N -34 0.870142919493 L -35 0.881347706407 P -36 0.889832091437 W -37 0.901393229598 K -38 0.899526653443 I -39 0.89594998567 M -40 0.875687190758 V -41 0.827555578522 M -42 0.7927442004 P -43 0.764716942114 R -46 0.797317522484 P -47 0.819541998974 D -48 0.81281714745 R -53 0.869276644227 S -54 0.866742367094 V -55 0.88195634055 G -56 0.912957355241 F -57 0.928362658954 F -58 0.93446388002 L -59 0.92538526481 Q -60 0.90305077451 C -61 0.817905675753 N -62 0.790114522626 A -63 0.768339516383 E -64 0.809431996954 S -65 0.80316045362 D -66 0.765657097707 S -67 0.759559854545 T -68 0.761463933939 S -69 0.82552081327 W -70 0.852199544167 S -71 0.88890894079 C -72 0.893307695744 H -73 0.898578656354 A -74 0.889328822861 Q -75 0.872469696045 A -76 0.861931883779 V -77 0.854281077341 L -78 0.862029881863 K -79 0.808057318385 I -80 0.776168688363 I -81 0.740552012086 N -82 0.769196191825 Y -83 0.811639030374 R -84 0.86489256847 D -85 0.895556073824 D -86 0.88135514852 E -87 0.860649977982 K -88 0.855440425969 S -89 0.870217487036 F -90 0.893657106932 S -91 0.907749286736 R -92 0.903255875301 R -93 0.888098723343 I -94 0.809814872863 S -95 0.744935192831 H -102 0.838099785691 N -103 0.846576477274 D -104 0.851867700102 W -105 0.861060543322 G -106 0.867766567712 F -107 0.887104696739 S -108 0.905163384114 N -109 0.91634634172 F -110 0.910516918855 M -111 0.895288026334 A -112 0.893542850614 W -113 0.893016088158 S -114 0.891260670107 E -115 0.880274100761 V -116 0.86320102789 T -117 0.850011877239 D -118 0.815430107767 P -119 0.797202172818 E -120 0.777222239031 K -121 0.806088100484 G -122 0.830357602192 F -123 0.873200734952 I -124 0.878903467092 D -125 0.888504522434 D -126 0.885046930311 D -127 0.889039376637 K -128 0.887962132121 V -129 0.894908792236 T -130 0.902934618168 F -131 0.913936477912 E -132 0.92022971696 V -133 0.914342001539 F -134 0.908377396362 V -135 0.89300221427 Q -136 0.881714079871 A -137 0.855611475711 D -138 0.81704763716 A -139 0.796107765462 P -140 0.780742142937 H -141 0.780964374563 G -142 0.772422498507 V - -pH -7.40 diff --git a/train_model/shifts/6940.tab b/train_model/shifts/6940.tab deleted file mode 100644 index 9ee6802..0000000 --- a/train_model/shifts/6940.tab +++ /dev/null @@ -1,950 +0,0 @@ -REMARK 63 D HN 8.797 46.750 28.286 -REMARK 63 D C 176.633 46.750 28.286 -REMARK 63 D CA 55.977 46.750 28.286 -REMARK 63 D CB 40.997 46.750 28.286 -REMARK 63 D N 121.750 46.750 28.286 -REMARK 122 S HN 8.230 51.520 28.286 -REMARK 122 S C 175.713 51.520 28.286 -REMARK 122 S CA 58.927 51.520 28.286 -REMARK 122 S CB 63.227 51.520 28.286 -REMARK 122 S N 114.380 51.520 28.286 -REMARK 123 R HN 8.227 48.613 28.286 -REMARK 123 R CA 54.297 48.613 28.286 -REMARK 123 R CB 29.677 48.613 28.286 -REMARK 123 R N 123.310 48.613 28.286 -REMARK 124 P C 176.783 52.787 28.286 -REMARK 124 P CA 62.647 52.787 28.286 -REMARK 124 P CB 32.037 52.787 28.286 - -DATA SEQUENCE MLIIETLPLL RQQIRRLRME GKRVALVPTM GNLHDGHMKL VDEAKARADV -DATA SEQUENCE VAVSIFVNPM QFDRPEDLAR YPRTLQEDCE KLNKRKVDLV FAPSVKEIYP -DATA SEQUENCE NGTETHTYVD VPGLSTMLEG ASRPGHFRGV STIVSKLFNL VQPDIACFGE -DATA SEQUENCE KDFQQLALIR KMVADMGFDI EIVGVP - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M C 174.763 - 1 M CA 56.157 - 1 M CB 35.387 - 2 L HN 7.832 - 2 L C 176.063 - 2 L CA 54.537 - 2 L CB 43.987 - 2 L N 127.880 - 3 I HN 8.697 - 3 I C 176.213 - 3 I CA 61.807 - 3 I CB 38.197 - 3 I N 125.360 - 4 I HN 9.383 - 4 I C 176.383 - 4 I CA 60.757 - 4 I CB 40.387 - 4 I N 127.670 - 5 E HN 9.429 - 5 E C 176.553 - 5 E CA 56.437 - 5 E CB 32.327 - 5 E N 123.690 - 6 T HN 7.176 - 6 T C 175.563 - 6 T CA 59.097 - 6 T CB 71.457 - 6 T N 106.560 - 7 L HN 9.667 - 7 L CA 59.977 - 7 L N 121.920 - 8 P C 178.603 - 8 P CA 66.587 - 8 P CB 30.827 - 9 L HN 6.762 - 9 L C 178.213 - 9 L CA 57.497 - 9 L CB 41.077 - 9 L N 115.570 - 10 L HN 7.692 - 10 L C 177.643 - 10 L CA 58.727 - 10 L CB 40.747 - 10 L N 121.400 - 11 R HN 8.396 - 11 R C 177.973 - 11 R CA 59.347 - 11 R CB 29.007 - 11 R N 116.600 - 12 Q HN 7.651 - 12 Q C 178.083 - 12 Q CA 59.427 - 12 Q CB 28.707 - 12 Q N 116.100 - 13 Q HN 7.686 - 13 Q C 177.493 - 13 Q CA 58.227 - 13 Q CB 27.197 - 13 Q N 117.510 - 14 I HN 8.520 - 14 I C 177.803 - 14 I CA 62.567 - 14 I CB 35.327 - 14 I N 119.330 - 15 R HN 8.206 - 15 R C 178.143 - 15 R CA 60.257 - 15 R CB 29.677 - 15 R N 118.350 - 16 R HN 7.284 - 16 R C 177.783 - 16 R CA 59.887 - 16 R CB 29.277 - 16 R N 118.570 - 17 L HN 8.051 - 17 L C 178.193 - 17 L CA 58.297 - 17 L CB 41.527 - 17 L N 119.170 - 18 R HN 8.295 - 18 R C 178.933 - 18 R CA 59.297 - 18 R CB 29.407 - 18 R N 118.230 - 19 M HN 7.945 - 19 M CA 58.607 - 19 M CB 31.757 - 19 M N 120.450 - 20 E HN 7.837 - 20 E C 177.113 - 20 E CA 57.217 - 20 E CB 29.977 - 20 E N 116.680 - 21 G HN 7.908 - 21 G C 176.073 - 21 G CA 45.797 - 21 G N 107.820 - 22 K HN 7.513 - 22 K C 176.383 - 22 K CA 55.567 - 22 K CB 32.957 - 22 K N 118.330 - 23 R HN 9.616 - 23 R C 177.023 - 23 R CA 56.097 - 23 R CB 31.047 - 23 R N 123.430 - 24 V HN 9.514 - 24 V C 176.213 - 24 V CA 62.087 - 24 V CB 35.197 - 24 V N 126.930 - 25 A HN 9.011 - 25 A C 176.013 - 25 A CA 49.447 - 25 A CB 22.997 - 25 A N 128.380 - 26 L HN 8.584 - 26 L C 176.043 - 26 L CA 52.907 - 26 L CB 46.357 - 26 L N 120.670 - 27 V HN 8.819 - 27 V CA 59.697 - 27 V CB 33.597 - 27 V N 126.080 - 28 P C 177.353 - 28 P CA 62.007 - 28 P CB 31.207 - 29 T HN 8.132 - 29 T CA 61.177 - 29 T CB 72.847 - 29 T N 115.620 - 30 M C 176.213 - 30 M CA 55.327 - 30 M CB 33.157 - 31 G HN 7.732 - 31 G C 174.653 - 31 G CA 45.547 - 31 G N 102.840 - 32 N HN 9.981 - 32 N C 176.463 - 32 N CA 53.677 - 32 N CB 36.527 - 32 N N 123.910 - 33 L HN 8.121 - 33 L C 177.523 - 33 L CA 54.327 - 33 L CB 42.117 - 33 L N 116.170 - 34 H HN 10.525 - 34 H CA 54.447 - 34 H CB 32.497 - 34 H N 123.780 - 36 G C 177.263 - 36 G CA 46.857 - 37 H HN 7.462 - 37 H C 177.703 - 37 H CA 61.377 - 37 H CB 31.087 - 37 H N 120.050 - 38 M HN 7.808 - 38 M C 177.643 - 38 M CA 56.847 - 38 M CB 30.747 - 38 M N 116.380 - 39 K HN 7.463 - 39 K C 178.323 - 39 K CA 59.597 - 39 K CB 31.667 - 39 K N 118.290 - 40 L HN 7.245 - 40 L C 177.853 - 40 L CA 58.527 - 40 L CB 41.867 - 40 L N 116.960 - 41 V HN 7.409 - 41 V C 177.083 - 41 V CA 67.207 - 41 V CB 30.997 - 41 V N 117.710 - 42 D HN 8.234 - 42 D C 178.303 - 42 D CA 57.857 - 42 D CB 39.247 - 42 D N 120.140 - 43 E HN 7.794 - 43 E C 177.653 - 43 E CA 59.037 - 43 E CB 28.587 - 43 E N 120.740 - 44 A HN 8.000 - 44 A C 178.013 - 44 A CA 55.927 - 44 A CB 18.657 - 44 A N 121.590 - 45 K HN 8.371 - 45 K C 177.513 - 45 K CA 57.927 - 45 K CB 31.707 - 45 K N 115.510 - 46 A HN 7.305 - 46 A C 178.123 - 46 A CA 53.697 - 46 A CB 18.367 - 46 A N 117.810 - 47 R HN 7.302 - 47 R C 175.913 - 47 R CA 56.187 - 47 R CB 32.787 - 47 R N 114.800 - 48 A HN 7.631 - 48 A C 175.773 - 48 A CA 51.277 - 48 A CB 22.317 - 48 A N 121.190 - 49 D HN 7.528 - 49 D C 176.603 - 49 D CA 56.997 - 49 D CB 43.177 - 49 D N 115.590 - 50 V HN 8.058 - 50 V C 175.373 - 50 V CA 60.637 - 50 V CB 35.547 - 50 V N 117.930 - 51 V HN 9.848 - 51 V C 175.183 - 51 V CA 62.037 - 51 V CB 34.187 - 51 V N 125.970 - 53 V HN 8.730 - 53 V C 176.473 - 53 V CA 60.637 - 53 V CB 34.597 - 53 V N 122.630 - 54 S HN 8.335 - 54 S C 175.873 - 54 S CA 56.577 - 54 S CB 65.587 - 54 S N 120.090 - 55 I HN 8.985 - 55 I C 175.773 - 55 I CA 62.027 - 55 I CB 40.387 - 55 I N 125.070 - 56 F HN 7.967 - 56 F C 175.043 - 56 F CA 58.097 - 56 F CB 38.787 - 56 F N 124.660 - 57 V HN 8.522 - 57 V C 175.433 - 57 V CA 62.797 - 57 V CB 29.557 - 57 V N 131.760 - 58 N HN 6.617 - 58 N CA 50.587 - 58 N CB 39.307 - 58 N N 124.240 - 59 P C 177.263 - 59 P CA 65.307 - 59 P CB 32.327 - 60 M HN 6.487 - 60 M C 176.423 - 60 M CA 57.927 - 60 M CB 34.487 - 60 M N 110.470 - 61 Q HN 7.370 - 61 Q C 175.163 - 61 Q CA 55.297 - 61 Q CB 30.507 - 61 Q N 111.960 - 62 F HN 7.218 - 62 F C 175.953 - 62 F CA 57.637 - 62 F CB 40.337 - 62 F N 118.770 - 64 R HN 7.955 - 64 R CA 53.217 - 64 R CB 30.597 - 64 R N 117.120 - 65 P C 178.333 - 65 P CA 65.347 - 65 P CB 31.507 - 66 E HN 9.785 - 66 E C 177.713 - 66 E CA 59.847 - 66 E CB 28.137 - 66 E N 118.620 - 67 D HN 7.356 - 67 D C 177.663 - 67 D CA 56.967 - 67 D CB 40.347 - 67 D N 118.980 - 68 L HN 6.847 - 68 L C 177.883 - 68 L CA 57.447 - 68 L CB 40.957 - 68 L N 121.130 - 69 A HN 7.701 - 69 A C 177.873 - 69 A CA 54.627 - 69 A CB 18.017 - 69 A N 119.750 - 70 R HN 7.152 - 70 R C 176.453 - 70 R CA 56.307 - 70 R CB 30.557 - 70 R N 113.460 - 71 Y HN 7.175 - 71 Y CA 58.087 - 71 Y CB 38.277 - 71 Y N 125.050 - 72 P C 176.293 - 72 P CA 64.267 - 72 P CB 32.087 - 73 R HN 8.320 - 73 R C 176.553 - 73 R CA 55.997 - 73 R CB 30.367 - 73 R N 122.540 - 74 T HN 8.809 - 74 T C 176.323 - 74 T CA 59.087 - 74 T CB 69.067 - 74 T N 118.710 - 75 L HN 8.044 - 75 L C 177.963 - 75 L CA 59.417 - 75 L CB 41.517 - 75 L N 124.330 - 76 Q HN 8.638 - 76 Q C 178.063 - 76 Q CA 60.337 - 76 Q CB 27.347 - 76 Q N 117.880 - 77 E HN 8.738 - 77 E C 178.303 - 77 E CA 60.407 - 77 E CB 28.737 - 77 E N 121.320 - 78 D HN 8.804 - 78 D C 177.963 - 78 D CA 58.427 - 78 D CB 40.557 - 78 D N 120.700 - 79 C HN 8.556 - 79 C C 176.833 - 79 C CA 65.477 - 79 C CB 26.317 - 79 C N 115.580 - 80 E HN 8.071 - 80 E C 178.293 - 80 E CA 60.027 - 80 E CB 28.707 - 80 E N 121.680 - 81 K HN 7.651 - 81 K C 178.563 - 81 K CA 60.437 - 81 K CB 32.497 - 81 K N 118.320 - 82 L HN 7.851 - 82 L C 177.883 - 82 L CA 57.567 - 82 L CB 40.407 - 82 L N 117.790 - 83 N HN 8.718 - 83 N C 178.603 - 83 N CA 57.007 - 83 N CB 38.567 - 83 N N 120.070 - 84 K HN 7.650 - 84 K C 177.293 - 84 K CA 59.227 - 84 K CB 31.987 - 84 K N 119.290 - 85 R HN 7.140 - 85 R C 176.143 - 85 R CA 54.737 - 85 R CB 31.667 - 85 R N 117.960 - 86 K HN 7.880 - 86 K C 176.873 - 86 K CA 57.007 - 86 K CB 28.057 - 86 K N 113.230 - 87 V HN 7.270 - 87 V C 176.243 - 87 V CA 65.047 - 87 V CB 31.967 - 87 V N 119.000 - 88 D HN 7.574 - 88 D C 177.063 - 88 D CA 57.997 - 88 D CB 43.287 - 88 D N 123.210 - 89 L HN 7.918 - 89 L C 175.263 - 89 L CA 54.887 - 89 L CB 45.697 - 89 L N 119.770 - 90 V HN 9.084 - 90 V C 175.503 - 90 V CA 60.787 - 90 V CB 34.347 - 90 V N 124.140 - 91 F HN 8.911 - 91 F C 174.753 - 91 F CA 53.507 - 91 F CB 39.877 - 91 F N 127.400 - 92 A HN 8.399 - 92 A CA 49.107 - 92 A CB 18.777 - 92 A N 130.720 - 93 P C 176.863 - 93 P CA 62.057 - 93 P CB 32.047 - 94 S HN 8.060 - 94 S C 176.393 - 94 S CA 57.117 - 94 S CB 64.587 - 94 S N 114.270 - 95 V HN 8.780 - 95 V C 177.173 - 95 V CA 67.897 - 95 V CB 31.407 - 95 V N 120.770 - 96 K HN 8.003 - 96 K CA 58.587 - 96 K CB 31.727 - 96 K N 118.330 - 97 E HN 7.384 - 97 E C 176.553 - 97 E CA 56.727 - 97 E CB 30.017 - 97 E N 117.230 - 98 I HN 8.268 - 98 I C 176.213 - 98 I CA 61.347 - 98 I CB 38.377 - 98 I N 123.460 - 99 Y HN 8.332 - 99 Y CA 55.777 - 99 Y CB 37.827 - 99 Y N 125.820 - 101 N C 176.513 - 101 N CA 52.147 - 101 N CB 39.587 - 102 G HN 7.597 - 102 G CA 44.027 - 102 G N 107.540 - 104 E C 176.313 - 104 E CA 56.977 - 104 E CB 29.977 - 105 T HN 7.873 - 105 T CA 63.557 - 105 T CB 70.517 - 105 T N 120.750 - 106 H C 175.493 - 106 H CA 58.427 - 106 H CB 30.077 - 107 T HN 7.786 - 107 T CA 63.527 - 107 T CB 70.517 - 107 T N 120.700 - 108 Y C 176.593 - 108 Y CA 61.097 - 108 Y CB 37.777 - 109 V HN 8.202 - 109 V C 176.213 - 109 V CA 62.817 - 109 V CB 32.547 - 109 V N 125.040 - 110 D HN 8.484 - 110 D C 175.363 - 110 D CA 52.317 - 110 D CB 44.557 - 110 D N 126.780 - 111 V HN 8.570 - 111 V CA 59.507 - 111 V CB 32.147 - 111 V N 123.010 - 112 P C 176.843 - 112 P CA 63.167 - 112 P CB 32.337 - 113 G HN 8.347 - 113 G C 175.963 - 113 G CA 45.557 - 113 G N 105.270 - 114 L HN 8.092 - 114 L CA 55.177 - 114 L CB 42.307 - 114 L N 120.850 - 115 S HN 8.239 - 115 S C 176.173 - 115 S CA 59.247 - 115 S CB 63.237 - 115 S N 114.580 - 116 T HN 7.989 - 116 T C 175.943 - 116 T CA 62.427 - 116 T CB 68.977 - 116 T N 114.050 - 117 M HN 8.011 - 117 M C 176.633 - 117 M CA 56.247 - 117 M CB 32.587 - 117 M N 121.060 - 118 L HN 8.218 - 118 L C 177.113 - 118 L CA 55.617 - 118 L CB 42.417 - 118 L N 122.110 - 119 E HN 8.483 - 119 E C 177.103 - 119 E CA 57.497 - 119 E CB 29.257 - 119 E N 121.390 - 120 G HN 8.395 - 120 G C 175.593 - 120 G CA 45.277 - 120 G N 108.740 - 121 A HN 7.975 - 121 A C 177.283 - 121 A CA 52.617 - 121 A CB 19.387 - 121 A N 123.010 - 125 G HN 8.393 - 125 G C 175.283 - 125 G CA 44.837 - 125 G N 112.800 - 126 H HN 7.907 - 126 H CA 59.877 - 126 H CB 32.047 - 126 H N 120.930 - 127 F C 177.043 - 127 F CA 60.537 - 127 F CB 37.597 - 128 R HN 8.073 - 128 R C 178.333 - 128 R CA 59.407 - 128 R CB 30.757 - 128 R N 120.850 - 129 G HN 8.414 - 129 G C 176.193 - 129 G CA 47.537 - 129 G N 107.870 - 130 V HN 7.676 - 130 V C 177.033 - 130 V CA 66.407 - 130 V CB 31.507 - 130 V N 122.750 - 131 S HN 8.582 - 131 S CA 61.587 - 131 S CB 62.037 - 131 S N 112.530 - 132 T C 175.403 - 132 T CA 62.447 - 132 T CB 69.637 - 133 I HN 8.033 - 133 I CA 57.527 - 133 I N 127.680 - 134 V C 176.563 - 134 V CA 64.037 - 134 V CB 31.777 - 135 S HN 7.984 - 135 S C 177.363 - 135 S CA 60.247 - 135 S CB 64.427 - 135 S N 121.820 - 136 K HN 8.415 - 136 K CA 59.277 - 136 K CB 28.087 - 136 K N 121.830 - 137 L C 176.113 - 137 L CA 57.377 - 137 L CB 39.527 - 138 F HN 7.963 - 138 F C 177.223 - 138 F CA 56.147 - 138 F CB 41.907 - 138 F N 125.910 - 139 N HN 8.314 - 139 N C 176.993 - 139 N CA 57.367 - 139 N N 120.990 - 140 L HN 8.143 - 140 L C 177.263 - 140 L CA 57.217 - 140 L CB 43.087 - 140 L N 118.190 - 141 V HN 8.407 - 141 V C 174.643 - 141 V CA 63.507 - 141 V CB 32.337 - 141 V N 115.340 - 142 Q HN 7.580 - 142 Q CA 56.247 - 142 Q CB 27.637 - 142 Q N 110.580 - 143 P C 176.013 - 143 P CA 62.887 - 143 P CB 31.727 - 144 D HN 9.001 - 144 D C 177.053 - 144 D CA 56.797 - 144 D CB 42.947 - 144 D N 116.470 - 145 I HN 7.750 - 145 I C 175.343 - 145 I CA 58.897 - 145 I CB 42.367 - 145 I N 116.380 - 146 A HN 9.002 - 146 A C 176.243 - 146 A CA 51.187 - 146 A CB 22.857 - 146 A N 126.510 - 147 C HN 7.519 - 147 C C 174.703 - 147 C CA 57.027 - 147 C CB 30.237 - 147 C N 117.570 - 148 F HN 8.815 - 148 F C 175.933 - 148 F CA 56.787 - 148 F CB 43.887 - 148 F N 118.840 - 149 G HN 9.429 - 149 G C 175.953 - 149 G CA 45.437 - 149 G N 109.620 - 150 E HN 8.407 - 150 E C 177.363 - 150 E CA 58.427 - 150 E CB 30.207 - 150 E N 123.490 - 151 K HN 8.327 - 151 K CA 59.117 - 151 K CB 31.547 - 151 K N 116.820 - 152 D HN 7.414 - 152 D C 176.923 - 152 D CA 53.007 - 152 D N 118.420 - 153 F HN 7.742 - 153 F C 176.423 - 153 F CA 61.597 - 153 F CB 38.157 - 153 F N 122.330 - 154 Q HN 8.448 - 154 Q CA 56.767 - 154 Q CB 30.177 - 154 Q N 125.380 - 155 Q HN 7.967 - 155 Q C 176.713 - 155 Q CA 60.677 - 155 Q N 126.210 - 156 L HN 8.335 - 156 L C 172.013 - 156 L N 122.720 - 157 A HN 7.351 - 157 A CA 50.397 - 157 A CB 19.987 - 157 A N 113.670 - 158 L HN 8.748 - 158 L C 177.603 - 158 L N 115.860 - 159 I HN 7.982 - 159 I C 177.623 - 159 I CA 63.987 - 159 I CB 36.207 - 159 I N 119.200 - 160 R HN 8.502 - 160 R C 178.263 - 160 R CA 61.697 - 160 R CB 29.457 - 160 R N 118.180 - 161 K HN 7.704 - 161 K C 177.033 - 161 K CA 59.977 - 161 K CB 31.657 - 161 K N 120.720 - 162 M HN 8.490 - 162 M C 177.933 - 162 M CA 59.657 - 162 M CB 33.797 - 162 M N 119.340 - 163 V HN 8.672 - 163 V C 177.473 - 163 V CA 67.807 - 163 V CB 31.767 - 163 V N 117.570 - 164 A HN 7.701 - 164 A C 178.913 - 164 A CA 55.257 - 164 A CB 18.147 - 164 A N 122.170 - 165 D HN 7.596 - 165 D C 178.373 - 165 D CA 58.607 - 165 D CB 41.227 - 165 D N 119.900 - 166 M HN 8.716 - 166 M C 177.693 - 166 M CA 56.907 - 166 M CB 35.917 - 166 M N 118.210 - 167 G HN 7.598 - 167 G C 175.923 - 167 G CA 45.787 - 167 G N 104.860 - 168 F HN 7.236 - 168 F C 176.743 - 168 F CA 59.257 - 168 F CB 39.957 - 168 F N 115.760 - 169 D HN 9.461 - 169 D C 175.853 - 169 D CA 52.407 - 169 D CB 38.127 - 169 D N 127.740 - 170 I HN 6.786 - 170 I C 175.893 - 170 I CA 60.367 - 170 I CB 43.107 - 170 I N 118.850 - 171 E HN 7.983 - 171 E C 175.893 - 171 E CA 56.247 - 171 E CB 30.047 - 171 E N 127.720 - 172 I HN 8.760 - 172 I C 176.363 - 172 I CA 58.297 - 172 I CB 35.017 - 172 I N 127.800 - 173 V HN 9.105 - 173 V C 176.013 - 173 V CA 62.237 - 173 V CB 33.777 - 173 V N 131.790 - 174 G HN 8.694 - 174 G C 175.323 - 174 G CA 43.777 - 174 G N 114.360 - 175 V HN 8.820 - 175 V CA 59.697 - 175 V CB 33.597 - 175 V N 126.250 - -S2 -1 0.638231955474 M -2 0.65337987862 L -3 0.683494848905 I -4 0.736591139639 I -5 0.806355514757 E -6 0.885421210982 T -7 0.919634558483 L -8 0.916435831065 P -9 0.901074849123 L -10 0.890664193608 L -11 0.891421739186 R -12 0.893613246219 Q -13 0.891798822944 Q -14 0.892792475009 I -15 0.897735144497 R -16 0.900392666915 R -17 0.893654002567 L -18 0.879842365028 R -19 0.852394902846 M -20 0.804392819666 E -21 0.757657239639 G -22 0.741799327991 K -23 0.774366797975 R -24 0.829705863724 V -25 0.871245955116 A -26 0.863762642375 L -27 0.827637388159 V -28 0.779143396809 P -29 0.747145687575 T -30 0.74967842467 M -31 0.770159639219 G -32 0.813026064631 N -33 0.840510730225 L -34 0.879929162385 H -36 0.922515621179 G -37 0.926928500071 H -38 0.914523344665 M -39 0.908693807998 K -40 0.90687467316 L -41 0.914875142704 V -42 0.913835113028 D -43 0.891818799432 E -44 0.860966020519 A -45 0.824326548697 K -46 0.818287975956 A -47 0.839161583088 R -48 0.877391613858 A -49 0.8983499027 D -50 0.880756138729 V -51 0.859384530151 V -53 0.832961907166 V -54 0.800787487556 S -55 0.752000261636 I -56 0.718703568793 F -57 0.729689729563 V -58 0.777139767642 N -59 0.829440056223 P -60 0.847303459068 M -61 0.81635647515 Q -62 0.775351019183 F -64 0.79244603835 R -65 0.852756332678 P -66 0.899478593435 E -67 0.908645954874 D -68 0.877339097423 L -69 0.841567957214 A -70 0.798301830705 R -71 0.753570798487 Y -72 0.737573748318 P -73 0.756189703075 R -74 0.822311863906 T -75 0.874826259117 L -76 0.911005277184 Q -77 0.924427724945 E -78 0.934763714225 D -79 0.935553693671 C -80 0.924073656205 E -81 0.912660788526 K -82 0.896286891758 L -83 0.885831554725 N -84 0.865906710242 K -85 0.85026187069 R -86 0.859468538369 K -87 0.87839350228 V -88 0.903709830527 D -89 0.890601462109 L -90 0.870601239625 V -91 0.834343238188 F -92 0.795041728958 A -93 0.794593230595 P -94 0.817352057649 S -95 0.858031797289 V -96 0.825490816296 K -97 0.737064884678 E -98 0.65502342645 I -99 0.631833545594 Y -101 0.711137002842 N -102 0.729464019833 G -104 0.759324231009 E -105 0.801058126916 T -106 0.843316219593 H -107 0.834533395025 T -108 0.817099249044 Y -109 0.778814724279 V -110 0.769947058145 D -111 0.731140601585 V -112 0.68617978958 P -113 0.656227438081 G -114 0.645793285238 L -115 0.649508938605 S -116 0.592532309062 T -117 0.552146582577 M -118 0.528733657105 L -119 0.553134458141 E -120 0.558889184575 G -121 0.551666414627 A -125 0.832644004429 G -126 0.884710528876 H -127 0.88614635434 F -128 0.881673193235 R -129 0.872312351507 G -130 0.857578768626 V -131 0.842747686614 S -132 0.808041218997 T -133 0.810823145035 I -134 0.820794757062 V -135 0.861013084081 S -136 0.876856488059 K -137 0.885395099277 L -138 0.877909116948 F -139 0.860759941179 N -140 0.841629768408 L -141 0.833476321809 V -142 0.851758625872 Q -143 0.873276984823 P -144 0.896404309727 D -145 0.885576198229 I -146 0.868957819825 A -147 0.842258550875 C -148 0.835711864495 F -149 0.839879549679 G -150 0.852434740445 E -151 0.861223966064 K -152 0.84651060249 D -153 0.841821267967 F -154 0.846048377481 Q -155 0.881435601422 Q -156 0.903681294066 L -157 0.905546750472 A -158 0.897496060748 L -159 0.89486789485 I -160 0.902319088687 R -161 0.905159540481 K -162 0.906673283558 M -163 0.913007799181 V -164 0.914808717219 A -165 0.913231630418 D -166 0.877254941481 M -167 0.846709791322 G -168 0.82270087184 F -169 0.80072809081 D -170 0.804650129958 I -171 0.796960996922 E -172 0.793731805085 I -173 0.773512659639 V -174 0.758531289226 G -175 0.760844286624 V - -pH -6.80 diff --git a/train_model/shifts/6950.tab b/train_model/shifts/6950.tab deleted file mode 100644 index 943ccf8..0000000 --- a/train_model/shifts/6950.tab +++ /dev/null @@ -1,866 +0,0 @@ -REMARK 10 E HN 8.279 40.630 15.435 -REMARK 10 E HA 4.223 40.630 15.435 -REMARK 10 E C 175.861 40.630 15.435 -REMARK 10 E CA 56.288 40.630 15.435 -REMARK 10 E CB 29.403 40.630 15.435 -REMARK 10 E CG 36.010 40.630 15.435 -REMARK 10 E N 122.649 40.630 15.435 -REMARK 11 A HN 8.198 35.383 15.435 -REMARK 11 A HA 4.157 35.383 15.435 -REMARK 11 A C 177.081 35.383 15.435 -REMARK 11 A CA 51.835 35.383 15.435 -REMARK 11 A CB 19.452 35.383 15.435 -REMARK 11 A N 125.017 35.383 15.435 -REMARK 70 E HN 8.615 27.257 15.435 -REMARK 70 E HA 3.838 27.257 15.435 -REMARK 70 E C 179.121 27.257 15.435 -REMARK 70 E CA 58.845 27.257 15.435 -REMARK 70 E CB 29.638 27.257 15.435 -REMARK 70 E CG 37.382 27.257 15.435 -REMARK 70 E N 117.496 27.257 15.435 -REMARK 71 S HN 7.860 32.173 15.435 -REMARK 71 S HA 4.244 32.173 15.435 -REMARK 71 S C 175.771 32.173 15.435 -REMARK 71 S CA 60.677 32.173 15.435 -REMARK 71 S CB 62.745 32.173 15.435 -REMARK 71 S N 115.625 32.173 15.435 -REMARK 72 V HN 7.436 31.547 15.435 -REMARK 72 V HA 4.156 31.547 15.435 -REMARK 72 V C 177.561 31.547 15.435 -REMARK 72 V CA 62.464 31.547 15.435 -REMARK 72 V CB 31.998 31.547 15.435 -REMARK 72 V N 116.657 31.547 15.435 -REMARK 73 G HN 7.856 31.377 15.435 -REMARK 73 G HA2 3.953 31.377 15.435 -REMARK 73 G HA3 3.765 31.377 15.435 -REMARK 73 G C 173.911 31.377 15.435 -REMARK 73 G CA 45.935 31.377 15.435 -REMARK 73 G N 108.806 31.377 15.435 -REMARK 74 D HN 7.587 29.487 15.435 -REMARK 74 D HA 4.651 29.487 15.435 -REMARK 74 D C 176.441 29.487 15.435 -REMARK 74 D CA 53.229 29.487 15.435 -REMARK 74 D CB 38.829 29.487 15.435 -REMARK 74 D N 119.430 29.487 15.435 -REMARK 75 G HN 8.701 36.117 15.435 -REMARK 75 G HA2 3.993 36.117 15.435 -REMARK 75 G HA3 3.724 36.117 15.435 -REMARK 75 G C 176.301 36.117 15.435 -REMARK 75 G CA 47.339 36.117 15.435 -REMARK 75 G N 113.137 36.117 15.435 -REMARK 76 E HN 8.442 38.587 15.435 -REMARK 76 E HA 4.179 38.587 15.435 -REMARK 76 E C 178.551 38.587 15.435 -REMARK 76 E CA 58.815 38.587 15.435 -REMARK 76 E CB 29.471 38.587 15.435 -REMARK 76 E CG 36.009 38.587 15.435 -REMARK 76 E N 122.458 38.587 15.435 -REMARK 77 R HN 7.816 26.777 15.435 -REMARK 77 R HA 4.081 26.777 15.435 -REMARK 77 R C 180.201 26.777 15.435 -REMARK 77 R CA 58.530 26.777 15.435 -REMARK 77 R CB 30.471 26.777 15.435 -REMARK 77 R N 119.893 26.777 15.435 - -DATA SEQUENCE RVSHQGYSTE AEFEEPRVID LWDLAQSANL TDKELEAFRE ELKHFEAKIE -DATA SEQUENCE KHNHYQKQLE IAHEKLRHAE SVGDGERVSR SREKHALLEG RTKELGYTVK -DATA SEQUENCE KHLQDLSGRI SRARHNEL -DATA SEQUENCE KHLQDLSGRI SRARHNEL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 R HA 4.350 - 1 R CA 56.108 - 1 R CB 30.591 - 1 R CG 27.100 - 2 V HN 8.221 - 2 V HA 4.088 - 2 V C 176.061 - 2 V CA 61.972 - 2 V CB 32.493 - 2 V N 121.444 - 3 S HN 8.295 - 3 S HA 4.668 - 3 S CA 57.715 - 3 S CB 63.961 - 3 S N 119.341 - 4 H HA 4.578 - 4 H C 175.311 - 4 H CA 56.328 - 4 H CB 30.332 - 5 Q HA 4.289 - 5 Q C 176.181 - 5 Q CA 56.320 - 5 Q CB 30.104 - 5 Q CG 33.408 - 6 G HN 8.413 - 6 G HA2 3.905 - 6 G HA3 3.807 - 6 G C 173.701 - 6 G CA 44.994 - 6 G N 110.136 - 7 Y HN 7.996 - 7 Y HA 4.581 - 7 Y C 175.801 - 7 Y CA 57.638 - 7 Y CB 38.834 - 7 Y N 119.912 - 8 S HN 8.331 - 8 S HA 4.495 - 8 S C 174.681 - 8 S CA 57.907 - 8 S CB 63.647 - 8 S N 117.685 - 9 T HN 8.237 - 9 T HA 4.294 - 9 T C 174.521 - 9 T CA 61.745 - 9 T CB 69.317 - 9 T N 115.845 - 12 E HN 8.215 - 12 E HA 3.935 - 12 E C 175.741 - 12 E CA 56.320 - 12 E CB 30.314 - 12 E CG 35.775 - 12 E N 120.759 - 13 F HN 7.577 - 13 F HA 4.828 - 13 F C 174.611 - 13 F CA 57.268 - 13 F CB 40.978 - 13 F N 118.695 - 14 E HA 4.502 - 14 E C 176.351 - 14 E CA 56.561 - 14 E CB 32.927 - 14 E CG 36.262 - 15 E HN 8.608 - 15 E HA 4.517 - 15 E CA 55.137 - 15 E CB 27.498 - 15 E CG 37.441 - 15 E N 126.263 - 16 P HA 4.107 - 16 P C 178.281 - 16 P CA 66.040 - 16 P CB 32.474 - 16 P CG 27.502 - 17 R HN 9.083 - 17 R HA 4.231 - 17 R C 179.081 - 17 R CA 58.688 - 17 R CB 30.921 - 17 R N 115.936 - 18 V HN 7.622 - 18 V HA 3.518 - 18 V C 177.061 - 18 V CA 66.015 - 18 V CB 31.480 - 18 V N 120.037 - 19 I HN 8.198 - 19 I HA 3.520 - 19 I C 178.291 - 19 I CA 65.533 - 19 I CB 38.132 - 19 I N 120.733 - 20 D HN 7.891 - 20 D HA 4.454 - 20 D C 178.911 - 20 D CA 57.501 - 20 D CB 40.490 - 20 D N 118.031 - 21 L HN 7.382 - 21 L HA 4.097 - 21 L C 178.281 - 21 L CA 57.981 - 21 L CB 42.876 - 21 L CG 27.267 - 21 L N 119.715 - 22 W HN 8.581 - 22 W HA 4.795 - 22 W C 178.411 - 22 W CA 58.367 - 22 W CB 30.291 - 22 W N 121.333 - 23 D HN 8.603 - 23 D HA 4.215 - 23 D C 179.971 - 23 D CA 57.650 - 23 D CB 40.458 - 23 D N 120.531 - 24 L HN 8.018 - 24 L HA 3.940 - 24 L C 180.041 - 24 L CA 57.507 - 24 L CB 41.919 - 24 L CG 26.810 - 24 L N 121.376 - 25 A HN 8.437 - 25 A HA 3.569 - 25 A C 179.111 - 25 A CA 54.827 - 25 A CB 17.495 - 25 A N 122.172 - 26 Q HN 7.602 - 26 Q HA 3.632 - 26 Q C 176.991 - 26 Q CA 57.756 - 26 Q CB 29.293 - 26 Q CG 34.290 - 26 Q N 113.428 - 27 S HN 7.423 - 27 S HA 4.584 - 27 S C 173.821 - 27 S CA 57.979 - 27 S CB 63.651 - 27 S N 112.397 - 28 A HN 7.185 - 28 A HA 4.320 - 28 A C 175.481 - 28 A CA 51.610 - 28 A CB 19.013 - 28 A N 123.993 - 29 N HN 8.288 - 29 N HA 4.478 - 29 N C 174.591 - 29 N CA 53.328 - 29 N CB 36.701 - 29 N N 117.079 - 30 L HN 8.215 - 30 L HA 4.557 - 30 L C 178.481 - 30 L CA 53.980 - 30 L CB 43.087 - 30 L CG 27.260 - 30 L N 120.245 - 31 T HN 8.942 - 31 T HA 4.422 - 31 T C 175.021 - 31 T CA 61.020 - 31 T CB 70.805 - 31 T N 112.983 - 32 D HN 8.867 - 32 D HA 4.376 - 32 D C 179.201 - 32 D CA 57.918 - 32 D CB 39.318 - 32 D N 120.946 - 33 K HN 8.381 - 33 K HA 4.114 - 33 K C 180.051 - 33 K CA 58.675 - 33 K CB 31.785 - 33 K N 119.558 - 34 E HN 7.794 - 34 E HA 4.040 - 34 E C 179.981 - 34 E CA 58.565 - 34 E CB 30.113 - 34 E CG 37.414 - 34 E N 120.949 - 35 L HN 8.968 - 35 L HA 4.240 - 35 L C 178.821 - 35 L CA 57.831 - 35 L CB 41.674 - 35 L CG 26.825 - 35 L N 122.986 - 36 E HN 8.158 - 36 E HA 4.265 - 36 E C 179.031 - 36 E CA 58.733 - 36 E CB 28.529 - 36 E CG 36.060 - 36 E N 119.284 - 37 A HN 7.796 - 37 A HA 4.284 - 37 A C 181.031 - 37 A CA 54.886 - 37 A CB 17.674 - 37 A N 121.691 - 38 F HN 8.458 - 38 F HA 4.341 - 38 F C 177.201 - 38 F CA 61.755 - 38 F CB 39.217 - 38 F N 120.809 - 39 R HN 8.980 - 39 R HA 3.563 - 39 R C 178.401 - 39 R CA 60.055 - 39 R CB 29.075 - 39 R CG 27.520 - 39 R N 120.848 - 40 E HN 7.704 - 40 E HA 3.957 - 40 E C 179.151 - 40 E CA 58.916 - 40 E CB 28.638 - 40 E CG 36.090 - 40 E N 116.864 - 41 E HN 7.931 - 41 E HA 4.119 - 41 E C 180.251 - 41 E CA 59.415 - 41 E CB 28.693 - 41 E CG 36.754 - 41 E N 120.062 - 42 L HN 8.742 - 42 L HA 3.942 - 42 L C 177.101 - 42 L CA 57.329 - 42 L CB 41.428 - 42 L CG 26.580 - 42 L N 120.827 - 43 K HN 8.068 - 43 K HA 4.178 - 43 K C 180.191 - 43 K CA 58.954 - 43 K CB 31.831 - 43 K CG 24.790 - 43 K N 120.472 - 44 H HN 7.711 - 44 H HA 4.509 - 44 H C 178.411 - 44 H CA 58.698 - 44 H CB 29.877 - 44 H N 119.539 - 45 F HN 8.604 - 45 F HA 4.481 - 45 F C 176.861 - 45 F CA 59.163 - 45 F CB 39.001 - 45 F N 122.228 - 46 E HN 9.022 - 46 E HA 3.456 - 46 E C 178.061 - 46 E CA 60.326 - 46 E CB 29.961 - 46 E CG 37.896 - 46 E N 120.737 - 47 A HN 7.529 - 47 A HA 4.258 - 47 A C 180.951 - 47 A CA 54.827 - 47 A CB 17.805 - 47 A N 119.431 - 48 K HN 7.790 - 48 K HA 4.092 - 48 K C 178.731 - 48 K CA 59.074 - 48 K CB 32.301 - 48 K CG 25.350 - 48 K N 120.875 - 49 I HN 7.920 - 49 I HA 4.122 - 49 I C 178.021 - 49 I CA 66.041 - 49 I CB 38.304 - 49 I N 121.109 - 50 E HN 8.221 - 50 E HA 4.081 - 50 E C 179.521 - 50 E CA 59.242 - 50 E CB 29.291 - 50 E CG 36.310 - 50 E N 119.709 - 51 K HN 7.907 - 51 K HA 4.161 - 51 K C 178.191 - 51 K CA 58.998 - 51 K CB 31.205 - 51 K CG 24.880 - 51 K N 121.102 - 52 H HN 8.523 - 52 H HA 4.273 - 52 H C 177.301 - 52 H CA 60.343 - 52 H CB 31.198 - 52 H N 120.534 - 53 N HN 8.983 - 53 N HA 4.276 - 53 N C 178.181 - 53 N CA 55.846 - 53 N CB 37.193 - 53 N N 118.493 - 54 H HN 8.391 - 54 H HA 4.372 - 54 H C 178.331 - 54 H CA 59.630 - 54 H CB 30.016 - 54 H N 121.997 - 55 Y HN 8.640 - 55 Y HA 3.962 - 55 Y C 177.721 - 55 Y CA 62.220 - 55 Y CB 36.476 - 55 Y N 120.627 - 56 Q HN 8.641 - 56 Q HA 3.933 - 56 Q C 178.971 - 56 Q CA 59.591 - 56 Q CB 28.202 - 56 Q CG 34.490 - 56 Q N 118.508 - 57 K HN 7.744 - 57 K HA 4.127 - 57 K C 179.391 - 57 K CA 58.570 - 57 K CB 30.659 - 57 K CG 24.790 - 57 K N 120.222 - 58 Q HN 8.057 - 58 Q HA 3.926 - 58 Q C 179.211 - 58 Q CA 58.021 - 58 Q CB 27.929 - 58 Q CG 34.125 - 58 Q N 118.095 - 59 L HN 9.058 - 59 L HA 3.894 - 59 L C 177.811 - 59 L CA 58.204 - 59 L CB 41.599 - 59 L CG 26.353 - 59 L N 124.342 - 60 E HN 7.800 - 60 E HA 4.129 - 60 E C 180.011 - 60 E CA 59.171 - 60 E CB 28.748 - 60 E CG 36.320 - 60 E N 119.916 - 61 I HN 7.762 - 61 I HA 3.830 - 61 I C 178.431 - 61 I CA 64.591 - 61 I CB 38.171 - 61 I N 121.041 - 62 A HN 8.440 - 62 A HA 4.090 - 62 A C 180.901 - 62 A CA 55.123 - 62 A CB 18.001 - 62 A N 122.442 - 63 H HN 9.147 - 63 H HA 4.071 - 63 H C 178.811 - 63 H CA 59.398 - 63 H CB 29.908 - 63 H N 120.947 - 64 E HN 8.074 - 64 E HA 3.967 - 64 E C 179.511 - 64 E CA 59.167 - 64 E CB 28.365 - 64 E CG 36.130 - 64 E N 120.521 - 65 K HN 8.310 - 65 K HA 4.047 - 65 K C 179.681 - 65 K CA 59.162 - 65 K CB 31.368 - 65 K N 119.510 - 66 L HN 7.914 - 66 L HA 4.167 - 66 L C 177.401 - 66 L CA 57.966 - 66 L CB 41.451 - 66 L CG 26.993 - 66 L N 122.591 - 67 R HN 8.181 - 67 R HA 3.979 - 67 R C 180.081 - 67 R CA 58.448 - 67 R CB 28.748 - 67 R CG 29.500 - 67 R N 118.790 - 68 H HN 8.294 - 68 H HA 4.091 - 68 H C 177.851 - 68 H CA 59.389 - 68 H CB 30.110 - 68 H N 119.517 - 69 A HN 8.299 - 69 A HA 3.960 - 69 A C 179.921 - 69 A CA 55.137 - 69 A CB 17.489 - 69 A N 122.873 - 78 V HN 8.542 - 78 V HA 3.416 - 78 V C 177.191 - 78 V CA 67.032 - 78 V CB 31.781 - 78 V N 122.145 - 79 S HN 8.130 - 79 S HA 3.745 - 79 S C 177.381 - 79 S CA 61.868 - 79 S CB 67.441 - 79 S N 115.396 - 80 R HN 8.071 - 80 R HA 4.271 - 80 R C 179.481 - 80 R CA 58.667 - 80 R CB 30.631 - 80 R N 120.548 - 81 S HN 8.277 - 81 S HA 4.296 - 81 S C 177.351 - 81 S CA 62.076 - 81 S CB 62.947 - 81 S N 116.242 - 82 R HN 9.112 - 82 R HA 4.043 - 82 R C 178.581 - 82 R CA 59.868 - 82 R CB 30.071 - 82 R CG 28.100 - 82 R N 125.629 - 83 E HN 7.912 - 83 E HA 4.181 - 83 E C 179.041 - 83 E CA 58.992 - 83 E CB 28.857 - 83 E CG 36.140 - 83 E N 120.444 - 84 K HN 7.861 - 84 K HA 4.147 - 84 K C 178.821 - 84 K CA 59.136 - 84 K CB 31.423 - 84 K CG 25.230 - 84 K N 119.255 - 85 H HN 8.150 - 85 H HA 3.907 - 85 H C 175.841 - 85 H CA 61.292 - 85 H CB 30.773 - 85 H N 118.616 - 86 A HN 8.400 - 86 A HA 4.104 - 86 A C 181.531 - 86 A CA 54.930 - 86 A CB 18.043 - 86 A N 121.135 - 87 L HN 7.920 - 87 L HA 4.151 - 87 L C 180.301 - 87 L CA 57.737 - 87 L CB 41.916 - 87 L CG 24.679 - 87 L N 120.248 - 88 L HN 7.844 - 88 L HA 4.021 - 88 L C 179.851 - 88 L CA 57.490 - 88 L CB 42.616 - 88 L CG 27.494 - 88 L N 120.564 - 89 E HN 9.192 - 89 E HA 3.751 - 89 E C 178.961 - 89 E CA 60.100 - 89 E CB 29.151 - 89 E CG 36.692 - 89 E N 125.739 - 90 G HN 7.922 - 90 G HA2 4.034 - 90 G HA3 3.845 - 90 G C 176.671 - 90 G CA 47.339 - 90 G N 105.879 - 91 R HN 7.818 - 91 R HA 4.137 - 91 R C 178.941 - 91 R CA 58.082 - 91 R CB 29.130 - 91 R CG 26.810 - 91 R N 121.333 - 92 T HN 8.456 - 92 T HA 3.790 - 92 T C 176.741 - 92 T CA 68.153 - 92 T CB 67.924 - 92 T N 116.851 - 93 K HN 8.111 - 93 K HA 3.990 - 93 K C 179.421 - 93 K CA 59.181 - 93 K CB 31.205 - 93 K CG 25.520 - 93 K N 122.022 - 94 E HN 7.881 - 94 E HA 4.137 - 94 E C 179.591 - 94 E CA 59.079 - 94 E CB 28.693 - 94 E CG 36.170 - 94 E N 119.647 - 95 L HN 8.135 - 95 L HA 4.194 - 95 L C 179.031 - 95 L CA 57.281 - 95 L CB 41.451 - 95 L CG 27.725 - 95 L N 121.174 - 96 G HN 8.514 - 96 G HA2 3.680 - 96 G HA3 2.788 - 96 G C 176.701 - 96 G CA 46.883 - 96 G N 108.917 - 97 Y HN 8.016 - 97 Y HA 4.386 - 97 Y C 178.131 - 97 Y CA 60.335 - 97 Y CB 37.183 - 97 Y N 123.188 - 98 T HN 8.149 - 98 T HA 4.439 - 98 T C 176.751 - 98 T CA 68.378 - 98 T CB 66.470 - 98 T N 117.464 - 99 V HN 8.360 - 99 V HA 3.688 - 99 V C 177.051 - 99 V CA 67.431 - 99 V CB 31.714 - 99 V N 122.511 - 100 K HN 7.713 - 100 K HA 3.959 - 100 K C 178.921 - 100 K CA 59.668 - 100 K CB 32.199 - 100 K CG 29.103 - 100 K N 119.764 - 101 K HN 8.184 - 101 K HA 3.979 - 101 K C 179.201 - 101 K CA 58.610 - 101 K CB 31.756 - 101 K CG 24.470 - 101 K N 119.799 - 102 H HN 8.358 - 102 H HA 4.380 - 102 H C 177.491 - 102 H CA 58.445 - 102 H CB 30.881 - 102 H N 120.267 - 103 L HN 8.482 - 103 L HA 3.553 - 103 L C 179.421 - 103 L CA 58.215 - 103 L CB 41.450 - 103 L CG 27.196 - 103 L N 120.014 - 104 Q HN 7.935 - 104 Q HA 3.974 - 104 Q C 178.941 - 104 Q CA 58.737 - 104 Q CB 29.129 - 104 Q CG 33.878 - 104 Q N 119.125 - 105 D HN 8.130 - 105 D HA 4.383 - 105 D C 178.981 - 105 D CA 57.271 - 105 D CB 41.462 - 105 D N 121.650 - 106 L HN 8.737 - 106 L HA 3.944 - 106 L C 178.801 - 106 L CA 58.217 - 106 L CB 42.385 - 106 L CG 27.020 - 106 L N 120.760 - 107 S HN 8.349 - 107 S HA 3.982 - 107 S C 177.681 - 107 S CA 62.192 - 107 S CB 62.561 - 107 S N 112.590 - 108 G HN 8.082 - 108 G HA2 3.986 - 108 G HA3 3.896 - 108 G C 175.941 - 108 G CA 46.668 - 108 G N 109.497 - 109 R HN 7.887 - 109 R HA 3.573 - 109 R C 179.021 - 109 R CA 60.106 - 109 R CB 29.894 - 109 R N 121.072 - 110 I HN 7.718 - 110 I HA 3.700 - 110 I C 176.871 - 110 I CA 62.461 - 110 I CB 37.435 - 110 I N 116.861 - 111 S HN 7.868 - 111 S HA 4.168 - 111 S C 176.241 - 111 S CA 60.556 - 111 S CB 62.798 - 111 S N 115.281 - 112 R HN 7.922 - 112 R HA 4.179 - 112 R C 177.011 - 112 R CA 57.526 - 112 R CB 29.394 - 112 R CG 27.640 - 112 R N 120.594 - 113 A HN 7.735 - 113 A HA 4.235 - 113 A C 177.951 - 113 A CA 53.018 - 113 A CB 18.683 - 113 A N 122.790 - 114 R HN 7.834 - 114 R HA 4.230 - 114 R C 176.311 - 114 R CA 56.386 - 114 R CB 29.991 - 114 R CG 27.240 - 114 R N 118.495 - 115 H HA 4.605 - 115 H C 174.691 - 115 H CA 56.100 - 115 H CB 30.124 - 115 H N 119.826 - 116 N HA 4.206 - 116 N C 174.721 - 116 N CA 53.207 - 116 N CB 38.831 - 116 N N 121.271 - 117 E HN 8.372 - 117 E HA 4.231 - 117 E C 175.341 - 117 E CA 56.102 - 117 E CB 29.621 - 117 E CG 36.360 - 117 E N 121.471 - 118 L HN 7.865 - 118 L HA 4.137 - 118 L CA 56.726 - 118 L CB 42.397 - 118 L CG 27.170 - 118 L N 128.832 - -S2 -1 0.28035854992 R -2 0.353145349012 V -3 0.48261221653 S -4 0.476486863592 H -5 0.351246219832 Q -6 0.292977238126 G -7 0.295852790701 Y -8 0.369090699152 S -9 0.423912467723 T -12 0.635431621623 E -13 0.715456797247 F -14 0.769653262758 E -15 0.809890654983 E -16 0.843511802101 P -17 0.870696141136 R -18 0.892192615135 V -19 0.903264395233 I -20 0.897137358597 D -21 0.885496445671 L -22 0.878304454222 W -23 0.887108169981 D -24 0.885508437964 L -25 0.872846295461 A -26 0.845430122513 Q -27 0.794171933673 S -28 0.759123838977 A -29 0.703294864565 N -30 0.733752986334 L -31 0.770728110981 T -32 0.864854697094 D -33 0.874547040371 K -34 0.875109211559 E -35 0.860555876698 L -36 0.863447721179 E -37 0.87257382532 A -38 0.886727504864 F -39 0.90131276562 R -40 0.899655984458 E -41 0.890336152391 E -42 0.876699701156 L -43 0.866506148178 K -44 0.872099237227 H -45 0.87417339663 F -46 0.88678177233 E -47 0.877306265115 A -48 0.876223980578 K -49 0.869754397113 I -50 0.882354929551 E -51 0.889600168539 K -52 0.904828859185 H -53 0.909387488914 N -54 0.916064987836 H -55 0.908365663046 Y -56 0.900676037726 Q -57 0.884724501235 K -58 0.880531112082 Q -59 0.87629241332 L -60 0.88358187091 E -61 0.892175000982 I -62 0.905637357252 A -63 0.914776696115 H -64 0.901022539535 E -65 0.88224599229 K -66 0.872390124293 L -67 0.883273152826 R -68 0.896391729339 H -69 0.893735712813 A -78 0.909251111786 V -79 0.904332560826 S -80 0.890620655546 R -81 0.883500458651 S -82 0.878487088747 R -83 0.888090402317 E -84 0.896212923821 K -85 0.905306460276 H -86 0.893770886349 A -87 0.887361954565 L -88 0.879053727572 L -89 0.880602651262 E -90 0.87957694318 G -91 0.885133790599 R -92 0.897065806527 T -93 0.890919726684 K -94 0.884034304711 E -95 0.865086189289 L -96 0.874640897874 G -97 0.879853292494 Y -98 0.898513868452 T -99 0.896300973185 V -100 0.896095689757 K -101 0.891685648106 K -102 0.895210793565 H -103 0.90175388553 L -104 0.902954133652 Q -105 0.904025977082 D -106 0.881744526507 L -107 0.873905292366 S -108 0.853284924901 G -109 0.862933512983 R -110 0.842749815093 I -111 0.813739151448 S -112 0.70298543752 R -113 0.592127448942 A -114 0.541249809412 R -115 0.545183352644 H -116 0.605417207602 N -117 0.634020447607 E -118 0.658730419918 L - -pH -7.25 diff --git a/train_model/shifts/6956.tab b/train_model/shifts/6956.tab deleted file mode 100644 index 68da940..0000000 --- a/train_model/shifts/6956.tab +++ /dev/null @@ -1,577 +0,0 @@ - -DATA SEQUENCE GSNVFNNTIT HPNAGPTSAT STSTSSNGNT PLSSNSSMNP KSLTDPKLLK -DATA SEQUENCE NIPMWLKSLR LHKYSDALSG TPWIELIYLD DETLEKKGVL ALGARRKLLK -DATA SEQUENCE AFGIVIDYKE RDLIDRSAY -DATA SEQUENCE AFGIVIDYKE RDLIDRSAY - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 40 P HA 4.856 - 40 P C 177.926 - 40 P CA 65.490 - 40 P CB 32.004 - 40 P CG 27.648 - 41 K HN 8.198 - 41 K HA 3.880 - 41 K C 178.081 - 41 K CA 58.864 - 41 K CB 31.969 - 41 K CG 25.127 - 41 K N 116.974 - 42 S HN 7.295 - 42 S HA 4.475 - 42 S C 176.033 - 42 S CA 60.252 - 42 S CB 62.857 - 42 S N 113.305 - 43 L HN 7.632 - 43 L HA 4.067 - 43 L C 177.675 - 43 L CA 56.612 - 43 L CB 44.149 - 43 L N 115.922 - 44 T HN 7.019 - 44 T HA 4.241 - 44 T CA 59.588 - 44 T CB 68.604 - 44 T N 129.353 - 45 D HN 7.007 - 45 D HA 4.715 - 45 D CA 52.481 - 45 D CB 42.440 - 45 D N 125.149 - 46 P HA 3.828 - 46 P C 177.631 - 46 P CA 65.345 - 46 P CB 32.652 - 46 P CG 28.280 - 47 K HN 8.144 - 47 K HA 4.035 - 47 K C 179.096 - 47 K CA 58.675 - 47 K CB 32.049 - 47 K CG 25.102 - 47 K N 114.734 - 48 L HN 7.436 - 48 L HA 4.421 - 48 L C 178.771 - 48 L CA 57.500 - 48 L CB 42.082 - 48 L CG 27.225 - 48 L N 117.700 - 49 L HN 8.252 - 49 L HA 3.456 - 49 L C 177.904 - 49 L CA 57.520 - 49 L CB 39.760 - 49 L N 118.938 - 50 K HN 7.007 - 50 K HA 4.526 - 50 K C 173.528 - 50 K CA 57.212 - 50 K CB 32.550 - 50 K CG 25.972 - 50 K N 110.317 - 51 N HN 7.733 - 51 N HA 5.076 - 51 N C 173.535 - 51 N CA 51.123 - 51 N CB 38.336 - 51 N N 121.956 - 52 I HN 8.990 - 52 I HA 4.456 - 52 I CA 62.522 - 52 I CB 33.236 - 52 I N 123.452 - 53 P HA 4.491 - 53 P CA 60.243 - 53 P CB 31.648 - 53 P CG 29.078 - 54 M HN 7.635 - 54 M HA 4.597 - 54 M C 179.359 - 54 M CA 57.210 - 54 M CB 32.450 - 54 M N 116.445 - 55 W HN 8.882 - 55 W HA 3.966 - 55 W C 180.298 - 55 W CA 63.358 - 55 W CB 28.931 - 55 W N 128.134 - 56 L HN 9.677 - 56 L HA 3.986 - 56 L C 181.006 - 56 L CA 57.773 - 56 L CB 41.028 - 56 L N 117.499 - 57 K HN 8.314 - 57 K HA 4.476 - 57 K C 180.225 - 57 K CA 59.370 - 57 K CB 32.422 - 57 K CG 25.545 - 57 K N 122.544 - 58 S HN 8.047 - 58 S HA 4.252 - 58 S C 174.761 - 58 S CA 61.987 - 58 S CB 63.358 - 58 S N 118.123 - 59 L HN 6.695 - 59 L HA 4.307 - 59 L C 175.403 - 59 L CA 54.169 - 59 L CB 44.300 - 59 L N 119.604 - 60 R HN 8.340 - 60 R HA 4.474 - 60 R C 177.258 - 60 R CA 58.915 - 60 R CB 26.087 - 60 R CG 28.593 - 60 R N 115.237 - 61 L HN 8.473 - 61 L C 175.902 - 61 L CA 54.154 - 61 L CB 44.114 - 61 L CG 25.648 - 61 L N 120.413 - 62 H HN 9.781 - 62 H HA 4.466 - 62 H C 177.313 - 62 H CA 59.175 - 62 H CB 29.889 - 62 H N 120.686 - 63 K HN 8.402 - 63 K HA 4.104 - 63 K C 177.166 - 63 K CA 58.257 - 63 K CB 31.643 - 63 K CG 23.058 - 63 K N 125.052 - 64 Y HN 7.814 - 64 Y HA 4.186 - 64 Y C 174.879 - 64 Y CA 58.206 - 64 Y CB 37.206 - 64 Y N 117.076 - 65 S HN 7.794 - 65 S HA 4.014 - 65 S C 176.882 - 65 S CA 63.358 - 65 S N 116.450 - 66 D HN 8.876 - 66 D HA 4.496 - 66 D C 178.909 - 66 D CA 57.115 - 66 D CB 39.626 - 66 D N 121.442 - 67 A HN 8.146 - 67 A HA 4.349 - 67 A C 179.378 - 67 A CA 54.991 - 67 A CB 18.153 - 67 A N 122.293 - 68 L HN 7.515 - 68 L HA 4.611 - 68 L C 177.233 - 68 L CA 54.500 - 68 L CB 42.440 - 68 L N 112.881 - 69 S HN 8.105 - 69 S HA 4.248 - 69 S C 175.564 - 69 S CA 60.848 - 69 S CB 63.358 - 69 S N 114.122 - 70 G HN 8.750 - 70 G HA2 4.010 - 70 G HA3 3.972 - 70 G C 174.101 - 70 G CA 45.780 - 70 G N 110.715 - 71 T HN 7.858 - 71 T HA 4.253 - 71 T CA 60.011 - 71 T CB 70.889 - 71 T N 118.659 - 72 P HA 4.544 - 72 P C 179.858 - 72 P CA 62.520 - 72 P CB 32.399 - 72 P CG 27.588 - 73 W HN 9.230 - 73 W HA 3.964 - 73 W C 175.765 - 73 W CA 60.848 - 73 W CB 26.943 - 73 W N 123.706 - 74 I HN 5.863 - 74 I HA 3.092 - 74 I C 175.218 - 74 I CA 63.764 - 74 I CB 37.932 - 74 I N 115.721 - 75 E HN 7.003 - 75 E HA 4.316 - 75 E C 178.379 - 75 E CA 57.115 - 75 E CB 31.070 - 75 E CG 36.371 - 75 E N 117.637 - 76 L HN 8.160 - 76 L HA 3.549 - 76 L C 176.102 - 76 L CA 57.695 - 76 L CB 43.377 - 76 L N 122.755 - 77 I HN 6.884 - 77 I C 174.288 - 77 I CA 62.522 - 77 I CB 36.902 - 77 I N 131.970 - 78 Y HN 6.596 - 78 Y HA 4.465 - 78 Y C 176.233 - 78 Y CA 58.599 - 78 Y CB 38.751 - 78 Y N 114.442 - 79 L HN 7.487 - 79 L HA 4.358 - 79 L C 175.393 - 79 L CA 56.277 - 79 L CB 42.328 - 79 L N 122.127 - 80 D HN 7.487 - 80 D C 175.746 - 80 D CA 51.077 - 80 D CB 42.680 - 80 D N 117.519 - 81 D HN 8.573 - 81 D HA 4.166 - 81 D C 177.347 - 81 D CA 59.466 - 81 D CB 43.277 - 81 D N 118.688 - 82 E HN 8.537 - 82 E HA 4.196 - 82 E C 179.713 - 82 E CA 59.304 - 82 E CB 29.810 - 82 E N 116.613 - 83 T HN 8.489 - 83 T HA 4.270 - 83 T C 176.743 - 83 T CA 67.301 - 83 T N 117.688 - 84 L HN 8.692 - 84 L HA 3.863 - 84 L C 178.750 - 84 L CA 58.380 - 84 L CB 42.239 - 84 L N 121.370 - 85 E HN 8.134 - 85 E HA 3.885 - 85 E C 180.574 - 85 E CA 60.011 - 85 E CB 28.550 - 85 E CG 35.531 - 85 E N 120.159 - 86 K HN 8.141 - 86 K HA 4.059 - 86 K C 179.042 - 86 K CA 59.370 - 86 K CB 32.422 - 86 K CG 25.545 - 86 K N 121.527 - 87 K HN 8.062 - 87 K HA 4.269 - 87 K C 176.345 - 87 K CA 57.397 - 87 K CB 32.868 - 87 K CG 25.470 - 87 K N 116.948 - 88 G HN 7.642 - 88 G HA2 4.649 - 88 G HA3 3.613 - 88 G C 175.423 - 88 G CA 44.491 - 89 V HN 8.377 - 89 V HA 4.116 - 89 V C 175.502 - 89 V CA 60.011 - 89 V CB 27.379 - 89 V N 122.408 - 90 L HN 7.212 - 90 L HA 4.011 - 90 L C 177.513 - 90 L CA 57.364 - 90 L CB 41.333 - 90 L CG 26.878 - 90 L N 124.238 - 91 A HN 6.901 - 91 A HA 4.759 - 91 A C 176.639 - 91 A CA 51.644 - 91 A CB 18.881 - 91 A N 120.326 - 92 L HN 8.613 - 92 L HA 3.887 - 92 L C 179.449 - 92 L CA 58.564 - 92 L CB 41.603 - 92 L N 131.367 - 93 G HN 9.725 - 93 G HA2 4.249 - 93 G HA3 3.469 - 93 G C 176.506 - 93 G CA 47.460 - 93 G N 106.179 - 94 A HN 6.318 - 94 A HA 3.426 - 94 A C 178.771 - 94 A CA 54.991 - 94 A CB 19.523 - 94 A N 121.353 - 95 R HN 7.709 - 95 R HA 4.839 - 95 R C 177.909 - 95 R CA 61.685 - 95 R CB 30.021 - 95 R N 117.076 - 96 R HN 8.446 - 96 R HA 4.376 - 96 R C 178.893 - 96 R CA 59.369 - 96 R CB 30.366 - 96 R CG 26.991 - 96 R N 116.614 - 97 K HN 7.139 - 97 K HA 3.774 - 97 K C 178.132 - 97 K CA 60.000 - 97 K CB 32.609 - 97 K CG 25.675 - 97 K N 121.063 - 98 L HN 7.915 - 98 L HA 3.336 - 98 L C 176.935 - 98 L CA 54.958 - 98 L CB 39.111 - 98 L N 118.573 - 99 L HN 8.261 - 99 L HA 3.736 - 99 L CA 55.590 - 99 L CB 38.269 - 99 L N 115.787 - 100 K HN 7.698 - 100 K HA 4.066 - 100 K C 179.156 - 100 K CA 59.394 - 100 K CB 32.502 - 100 K CG 25.067 - 100 K N 121.719 - 101 A HN 8.024 - 101 A HA 4.116 - 101 A C 180.262 - 101 A CA 54.991 - 101 A CB 19.012 - 101 A N 123.432 - 102 F HN 9.756 - 102 F HA 3.346 - 102 F C 178.617 - 102 F CA 57.001 - 102 F CB 36.748 - 102 F N 116.952 - 103 G HN 8.114 - 103 G HA2 4.004 - 103 G HA3 3.809 - 103 G C 176.865 - 103 G CA 47.460 - 103 G N 104.543 - 104 I HN 7.439 - 104 I HA 4.076 - 104 I C 177.528 - 104 I CA 64.856 - 104 I CB 37.885 - 104 I N 123.431 - 105 V HN 7.891 - 105 V HA 3.447 - 105 V C 178.134 - 105 V CA 67.685 - 105 V CB 31.142 - 105 V N 119.664 - 106 I HN 9.278 - 106 I HA 3.463 - 106 I C 177.491 - 106 I CA 66.660 - 106 I CB 38.854 - 106 I N 119.990 - 107 D HN 7.612 - 107 D HA 4.499 - 107 D CA 57.618 - 107 D CB 41.919 - 107 D N 118.468 - 108 Y HN 8.244 - 108 Y HA 4.046 - 108 Y C 178.206 - 108 Y CA 62.532 - 108 Y CB 38.107 - 108 Y N 118.823 - 109 K HN 9.348 - 109 K HA 4.256 - 109 K C 180.947 - 109 K CA 60.483 - 109 K CB 33.720 - 109 K CG 24.374 - 109 K N 122.944 - 110 E HN 9.350 - 110 E HA 4.236 - 110 E C 179.050 - 110 E CA 59.260 - 110 E CB 28.780 - 110 E CG 37.082 - 110 E N 121.228 - 111 R HN 7.632 - 111 R HA 4.376 - 111 R C 174.579 - 111 R CA 56.650 - 111 R CB 31.144 - 111 R CG 28.194 - 111 R N 117.225 - 112 D HN 8.198 - 112 D HA 4.696 - 112 D C 176.198 - 112 D CA 54.782 - 112 D CB 39.763 - 112 D N 119.093 - 113 L HN 8.557 - 113 L HA 4.515 - 113 L C 177.692 - 113 L CA 54.318 - 113 L CB 43.564 - 113 L CG 25.826 - 113 L N 115.187 - 114 I HN 7.517 - 114 I HA 4.356 - 114 I C 176.703 - 114 I CA 61.146 - 114 I CB 38.346 - 114 I N 120.524 - 115 D HN 9.464 - 115 D HA 4.476 - 115 D C 177.137 - 115 D CA 55.997 - 115 D CB 43.790 - 115 D N 131.522 - 116 R HN 8.840 - 116 R HA 4.406 - 116 R C 178.547 - 116 R CA 58.248 - 116 R CB 29.167 - 116 R CG 26.330 - 116 R N 120.524 - 117 S HN 9.087 - 117 S HA 4.506 - 117 S C 175.426 - 117 S CA 60.794 - 117 S CB 63.103 - 117 S N 116.017 - 118 A HN 8.410 - 118 A HA 4.211 - 118 A C 177.187 - 118 A CA 54.154 - 118 A CB 19.848 - 118 A N 122.761 - 119 Y HN 7.695 - 119 Y HA 4.439 - 119 Y CA 61.461 - 119 Y CB 39.093 - 119 Y N 123.260 - -S2 -40 0.844145836668 P -41 0.840824824585 K -42 0.839449344936 S -43 0.843317291967 L -44 0.851454764435 T -45 0.853405217649 D -46 0.856335332211 P -47 0.85979708731 K -48 0.868054495252 L -49 0.874813841377 L -50 0.878714147342 K -51 0.879225134866 N -52 0.882518726144 I -53 0.894696472355 P -54 0.910237783724 M -55 0.92397362998 W -56 0.913537119613 L -57 0.891353396361 K -58 0.86332416056 S -59 0.846464609328 L -60 0.848776334233 R -61 0.848757825908 L -62 0.851558367421 H -63 0.845377862888 K -64 0.861887799656 Y -65 0.878741806284 S -66 0.883346940781 D -67 0.846987218911 A -68 0.77827939194 L -69 0.71896762834 S -70 0.704017496157 G -71 0.7490914781 T -72 0.823960140128 P -73 0.882152136743 W -74 0.896336381514 I -75 0.888234524495 E -76 0.874044794083 L -77 0.854565141669 I -78 0.830804811116 Y -79 0.83785776297 L -80 0.860053946926 D -81 0.899165573432 D -82 0.903129797145 E -83 0.904283382533 T -84 0.897891311583 L -85 0.890080665993 E -86 0.865318682914 K -87 0.839385849191 K -88 0.830179932389 G -89 0.831233795147 V -90 0.84910828023 L -91 0.864986349057 A -92 0.886352026059 L -93 0.898333302546 G -94 0.90424391687 A -95 0.905457965935 R -96 0.898300672075 R -97 0.890257115351 K -98 0.879250262257 L -99 0.871630634403 L -100 0.875893944056 K -101 0.881358482083 A -102 0.889103357833 F -103 0.886679817227 G -104 0.895385149108 I -105 0.908791442429 V -106 0.91952698863 I -107 0.919066497905 D -108 0.911510486927 Y -109 0.89509577853 K -110 0.862475824521 E -111 0.814720459871 R -112 0.771474973311 D -113 0.775737184176 L -114 0.798169946403 I -115 0.83972281535 D -116 0.812268102177 R -117 0.786486713119 S -118 0.750266053304 A -119 0.747387185546 Y - -pH -7.80 diff --git a/train_model/shifts/6960.tab b/train_model/shifts/6960.tab deleted file mode 100644 index fee32d2..0000000 --- a/train_model/shifts/6960.tab +++ /dev/null @@ -1,755 +0,0 @@ -REMARK 119 S HN 7.594 44.993 28.067 -REMARK 119 S HA 4.431 44.993 28.067 -REMARK 119 S CA 60.115 44.993 28.067 -REMARK 119 S CB 63.674 44.993 28.067 -REMARK 119 S N 113.905 44.993 28.067 -REMARK 121 G HN 7.603 53.770 28.067 -REMARK 121 G HA2 3.882 53.770 28.067 -REMARK 121 G HA3 3.791 53.770 28.067 -REMARK 121 G CA 46.306 53.770 28.067 -REMARK 121 G N 112.595 53.770 28.067 - -DATA SEQUENCE GSHMRKKIFK PEELRQALMP TLEALYRQDP ESLPFRQPVD PQLLGIPDYF -DATA SEQUENCE DIVKNPMDLS TIKRKLDTGQ YQEPWQYVDD VWLMFNNAWL YNRKTSRVYK -DATA SEQUENCE FCSKLAEVFE QEIDPVMQSL G - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 S HA 4.396 - 2 S CA 58.080 - 2 S CB 63.684 - 3 H HA 4.602 - 3 H CA 55.713 - 3 H CB 29.836 - 4 M HA 4.403 - 4 M CA 55.379 - 4 M CB 33.173 - 4 M CG 31.956 - 5 R HN 8.471 - 5 R HA 4.314 - 5 R CA 55.765 - 5 R CB 31.328 - 5 R CG 27.130 - 5 R N 122.846 - 6 K HN 8.431 - 6 K HA 4.272 - 6 K CA 56.326 - 6 K CB 33.549 - 6 K CG 25.000 - 6 K N 123.308 - 7 K HN 8.296 - 7 K HA 4.243 - 7 K CA 56.002 - 7 K CB 33.910 - 7 K CG 24.844 - 7 K N 123.385 - 8 I HN 8.036 - 8 I HA 4.281 - 8 I CA 59.885 - 8 I CB 39.603 - 8 I N 123.000 - 9 F HN 8.944 - 9 F HA 4.643 - 9 F CA 57.089 - 9 F CB 41.120 - 9 F N 125.466 - 10 K HN 9.227 - 10 K HA 4.681 - 10 K CA 54.345 - 10 K CB 32.038 - 10 K CG 25.236 - 10 K N 123.848 - 11 P HA 4.227 - 11 P CA 66.182 - 11 P CB 32.512 - 11 P CG 27.841 - 12 E HN 9.763 - 12 E HA 4.148 - 12 E CA 59.553 - 12 E CB 28.647 - 12 E CG 35.868 - 12 E N 118.058 - 13 E HN 7.208 - 13 E HA 4.130 - 13 E CA 59.146 - 13 E CB 30.241 - 13 E CG 36.690 - 13 E N 119.994 - 14 L HN 7.828 - 14 L HA 3.793 - 14 L CA 57.638 - 14 L CB 41.680 - 14 L CG 26.420 - 14 L N 119.377 - 15 R HN 8.134 - 15 R HA 3.668 - 15 R CA 60.584 - 15 R CB 30.144 - 15 R CG 28.314 - 15 R N 118.607 - 16 Q HN 7.808 - 16 Q HA 3.921 - 16 Q CA 58.369 - 16 Q CB 28.268 - 16 Q CG 33.759 - 16 Q N 115.601 - 17 A HN 7.417 - 17 A HA 4.187 - 17 A CA 53.949 - 17 A CB 19.618 - 17 A N 117.142 - 18 L HN 7.989 - 18 L HA 4.185 - 18 L CA 55.222 - 18 L CB 41.894 - 18 L CG 26.275 - 19 M HN 8.684 - 19 M HA 4.424 - 19 M CA 59.080 - 19 M CB 28.821 - 19 M CG 32.575 - 19 M N 123.154 - 20 P HA 4.434 - 20 P CA 66.418 - 20 P CB 31.802 - 20 P CG 28.787 - 21 T HN 7.482 - 21 T HA 4.148 - 21 T CA 64.550 - 21 T CB 69.853 - 22 L HN 7.011 - 22 L HA 4.312 - 22 L CA 56.920 - 22 L CB 42.131 - 22 L CG 27.130 - 22 L N 125.004 - 23 E HN 8.775 - 23 E HA 4.016 - 23 E CA 59.626 - 23 E CB 29.531 - 23 E CG 36.690 - 23 E N 119.377 - 24 A HN 7.584 - 24 A HA 3.950 - 24 A CA 54.808 - 24 A CB 18.040 - 24 A N 118.915 - 25 L HN 7.277 - 25 L HA 4.102 - 25 L CA 57.352 - 25 L CB 41.658 - 25 L CG 25.947 - 25 L N 114.753 - 26 Y HN 7.897 - 26 Y HA 3.707 - 26 Y CA 62.577 - 26 Y CB 39.214 - 26 Y N 116.988 - 27 R HN 7.848 - 27 R HA 4.008 - 27 R CA 57.273 - 27 R CB 30.381 - 27 R CG 27.841 - 27 R N 112.981 - 28 Q HN 7.257 - 28 Q HA 4.113 - 28 Q CA 54.818 - 28 Q CB 26.453 - 28 Q CG 32.666 - 28 Q N 117.374 - 29 D HN 8.257 - 29 D HA 4.717 - 29 D CA 50.590 - 29 D CB 43.347 - 30 P HA 5.034 - 30 P CA 64.841 - 30 P CB 34.879 - 30 P CG 25.000 - 31 E HN 9.470 - 31 E HA 2.585 - 31 E CA 61.505 - 31 E CB 27.990 - 31 E CG 38.020 - 32 S HN 8.005 - 32 S HA 4.360 - 32 S CA 59.965 - 32 S CB 64.881 - 33 L HN 7.989 - 33 L HA 3.903 - 33 L CA 60.753 - 33 L CB 38.343 - 33 L CG 28.787 - 33 L N 124.310 - 34 P HA 4.359 - 34 P CA 64.330 - 34 P CB 31.310 - 34 P CG 27.841 - 35 F HN 8.027 - 35 F HA 4.752 - 35 F CA 57.530 - 35 F CB 39.230 - 35 F N 113.828 - 36 R HN 7.095 - 36 R HA 3.949 - 36 R CA 59.553 - 36 R CB 32.129 - 36 R CG 27.960 - 36 R N 117.759 - 37 Q HN 7.584 - 37 Q HA 4.921 - 37 Q CA 53.161 - 37 Q CB 28.949 - 37 Q CG 32.575 - 37 Q N 113.983 - 38 P HA 4.141 - 38 P CA 62.464 - 38 P CB 32.205 - 38 P CG 27.481 - 39 V HN 8.460 - 39 V HA 3.202 - 39 V CA 64.760 - 39 V CB 32.940 - 39 V N 125.466 - 40 D HN 7.301 - 40 D HA 5.085 - 40 D CA 49.800 - 40 D CB 41.632 - 40 D N 128.087 - 41 P HA 3.617 - 41 P CA 64.524 - 41 P CB 33.459 - 41 P CG 27.841 - 42 Q HN 7.866 - 42 Q HA 4.022 - 42 Q CA 58.133 - 42 Q CB 28.111 - 42 Q CG 33.996 - 42 Q N 115.139 - 43 L HN 7.418 - 43 L HA 4.005 - 43 L CA 57.116 - 43 L CB 42.694 - 43 L CG 26.897 - 43 L N 121.921 - 44 L HN 7.535 - 44 L HA 4.192 - 44 L CA 54.484 - 44 L CB 43.812 - 44 L CG 26.985 - 44 L N 114.214 - 45 G HN 7.392 - 45 G HA2 3.907 - 46 I HN 7.863 - 46 I HA 4.871 - 46 I CA 57.502 - 46 I CB 38.697 - 46 I N 111.902 - 47 P HA 4.051 - 47 P CA 64.761 - 47 P CB 32.275 - 47 P CG 26.894 - 48 D HN 8.432 - 48 D HA 4.603 - 48 D CA 53.216 - 48 D CB 40.194 - 48 D N 118.376 - 49 Y HN 8.006 - 49 Y HA 3.583 - 49 Y CA 63.522 - 49 Y CB 39.304 - 49 Y N 122.152 - 50 F HN 8.513 - 50 F HA 4.976 - 50 F CA 57.089 - 50 F CB 37.320 - 50 F N 113.289 - 51 D HN 7.639 - 51 D HA 4.458 - 51 D CA 55.853 - 51 D CB 40.420 - 51 D N 117.759 - 52 I HN 7.182 - 52 I HA 3.988 - 52 I CA 61.527 - 52 I CB 40.257 - 52 I N 118.838 - 53 V HN 8.617 - 53 V HA 3.530 - 53 V CA 62.614 - 53 V CB 31.336 - 53 V N 122.460 - 54 K HN 7.655 - 54 K HA 4.258 - 54 K CA 56.239 - 54 K CB 32.748 - 54 K CG 24.526 - 54 K N 123.154 - 55 N HN 8.585 - 55 N HA 5.245 - 55 N CA 50.380 - 55 N CB 40.250 - 55 N N 116.988 - 56 P HA 4.137 - 56 P CA 62.631 - 56 P CB 33.313 - 56 P CG 27.770 - 57 M HN 8.420 - 57 M HA 5.067 - 57 M CA 54.108 - 57 M CB 32.135 - 57 M CG 30.681 - 57 M N 119.069 - 58 D HN 7.292 - 58 D HA 4.861 - 58 D CA 53.216 - 58 D CB 44.118 - 58 D N 120.765 - 59 L HN 8.816 - 59 L HA 3.827 - 59 L CA 58.536 - 59 L CB 42.841 - 59 L CG 26.420 - 59 L N 119.146 - 60 S HN 8.235 - 60 S HA 4.245 - 60 S CA 61.780 - 60 S CB 61.940 - 60 S N 115.678 - 61 T HN 7.280 - 61 T HA 3.882 - 61 T CA 66.917 - 61 T CB 68.374 - 62 I HN 7.530 - 62 I HA 3.915 - 62 I CA 65.531 - 62 I CB 39.400 - 62 I N 123.693 - 63 K HN 8.783 - 63 K HA 3.693 - 63 K CA 60.350 - 63 K CB 32.985 - 63 K CG 25.230 - 63 K N 119.146 - 64 R HN 7.805 - 64 R HA 4.169 - 64 R CA 59.348 - 64 R CB 29.808 - 64 R CG 27.241 - 64 R N 117.990 - 65 K HN 8.487 - 65 K HA 3.417 - 65 K CA 61.060 - 65 K CB 31.802 - 65 K CG 26.183 - 65 K N 121.998 - 66 L HN 8.568 - 66 L HA 4.353 - 66 L CA 57.638 - 66 L CB 43.552 - 66 L CG 27.604 - 66 L N 120.534 - 67 D HN 9.128 - 67 D HA 4.352 - 67 D CA 57.089 - 67 D CB 41.108 - 67 D N 119.994 - 68 T HN 7.768 - 68 T HA 4.501 - 68 T CA 61.004 - 68 T CB 69.930 - 69 G HN 7.435 - 69 G HA2 4.260 - 69 G HA3 3.902 - 69 G CA 46.878 - 69 G N 109.898 - 70 Q HN 8.377 - 70 Q HA 3.982 - 70 Q CA 56.475 - 70 Q CB 28.912 - 70 Q CG 34.232 - 70 Q N 114.753 - 71 Y HN 8.115 - 71 Y HA 4.772 - 71 Y CA 56.092 - 71 Y CB 37.557 - 71 Y N 117.682 - 72 Q HN 8.915 - 72 Q HA 4.294 - 72 Q CA 56.946 - 72 Q CB 30.665 - 72 Q CG 34.469 - 72 Q N 120.688 - 73 E HN 7.662 - 73 E HA 4.613 - 73 E CA 52.907 - 73 E CB 32.025 - 73 E CG 35.743 - 73 E N 114.214 - 74 P HA 3.767 - 74 P CA 65.321 - 74 P CB 32.038 - 74 P CG 27.367 - 75 W HN 7.913 - 75 W HA 4.204 - 75 W CA 59.413 - 75 W CB 27.469 - 75 W N 115.293 - 76 Q HN 6.930 - 76 Q HA 3.880 - 76 Q CA 58.389 - 76 Q CB 30.241 - 76 Q CG 33.283 - 76 Q N 118.530 - 77 Y HN 6.278 - 77 Y HA 3.387 - 77 Y CA 59.500 - 77 Y CB 37.580 - 77 Y N 120.534 - 78 V HN 7.335 - 78 V HA 3.062 - 78 V CA 67.445 - 78 V CB 32.456 - 78 V N 119.146 - 79 D HN 8.435 - 79 D HA 4.536 - 79 D CA 57.282 - 79 D CB 40.160 - 79 D N 116.988 - 80 D HN 7.196 - 80 D HA 4.534 - 80 D CA 57.046 - 80 D CB 39.687 - 80 D N 121.767 - 81 V HN 7.404 - 81 V HA 2.479 - 81 V CA 66.891 - 81 V CB 30.799 - 81 V N 121.690 - 82 W HN 7.909 - 82 W HA 3.980 - 82 W CA 60.683 - 82 W CB 28.415 - 82 W N 115.216 - 83 L HN 8.070 - 83 L HA 4.235 - 83 L CA 58.063 - 83 L CB 42.605 - 83 L CG 27.367 - 83 L N 122.923 - 84 M HN 7.283 - 84 M HA 3.651 - 84 M CA 59.827 - 84 M CB 33.319 - 84 M CG 31.485 - 84 M N 117.605 - 85 F HN 7.495 - 85 F HA 4.188 - 85 F CA 56.335 - 85 F CB 36.610 - 85 F N 118.684 - 86 N HN 9.609 - 86 N HA 4.792 - 86 N CA 56.570 - 86 N CB 37.793 - 86 N N 118.838 - 87 N HN 8.918 - 87 N HA 4.447 - 87 N CA 55.353 - 87 N CB 38.126 - 87 N N 119.223 - 88 A HN 7.309 - 88 A HA 4.400 - 88 A CA 54.822 - 88 A CB 18.053 - 88 A N 121.458 - 89 W HN 8.668 - 89 W HA 4.808 - 89 W CA 58.463 - 89 W CB 28.217 - 89 W N 119.917 - 90 L HN 7.636 - 90 L HA 4.454 - 90 L CA 56.642 - 90 L CB 43.552 - 90 L CG 27.131 - 90 L N 118.684 - 91 Y HN 8.337 - 91 Y HA 4.006 - 91 Y CA 61.845 - 91 Y CB 40.487 - 91 Y N 115.601 - 92 N HN 7.833 - 92 N HA 4.682 - 92 N CA 52.391 - 92 N CB 40.913 - 92 N N 112.981 - 93 R HN 8.795 - 93 R HA 4.307 - 93 R CA 55.765 - 93 R CB 31.565 - 93 R CG 27.367 - 93 R N 118.067 - 94 K HN 8.821 - 94 K HA 2.180 - 94 K CA 58.456 - 94 K CB 32.603 - 94 K CG 25.230 - 94 K N 122.846 - 95 T HN 6.878 - 95 T HA 4.091 - 95 T CA 60.670 - 95 T CB 68.853 - 96 S HN 7.845 - 96 S HA 4.422 - 96 S CA 57.993 - 96 S CB 65.965 - 96 S N 118.221 - 97 R HN 8.822 - 97 R HA 3.644 - 97 R CA 59.080 - 97 R CB 30.381 - 97 R CG 26.512 - 97 R N 123.616 - 98 V HN 8.031 - 98 V HA 3.290 - 98 V CA 67.168 - 98 V CB 31.983 - 98 V N 114.984 - 99 Y HN 7.313 - 99 Y HA 3.778 - 99 Y CA 62.084 - 99 Y CB 40.161 - 99 Y N 121.304 - 100 K HN 7.766 - 100 K HA 4.317 - 100 K CA 60.113 - 100 K CB 32.230 - 100 K CG 25.565 - 100 K N 118.144 - 101 F HN 9.170 - 101 F HA 4.500 - 101 F CA 57.046 - 101 F CB 36.610 - 101 F N 121.381 - 102 C HN 8.542 - 102 C HA 3.237 - 102 C CA 61.126 - 102 C CB 25.813 - 102 C N 120.148 - 103 S HN 8.472 - 103 S HA 4.455 - 103 S CA 62.677 - 103 S CB 62.414 - 103 S N 112.826 - 104 K HN 7.811 - 104 K HA 4.240 - 104 K CA 58.220 - 104 K CB 31.656 - 104 K CG 24.365 - 104 K N 122.614 - 105 L HN 7.817 - 105 L HA 3.623 - 105 L CA 57.638 - 105 L CB 42.459 - 105 L CG 26.657 - 105 L N 118.838 - 106 A HN 7.971 - 106 A HA 3.433 - 106 A CA 54.784 - 106 A CB 17.961 - 106 A N 120.534 - 107 E HN 7.484 - 107 E HA 4.131 - 107 E CA 59.626 - 107 E CB 29.768 - 107 E CG 36.453 - 107 E N 119.069 - 108 V HN 7.751 - 108 V HA 3.638 - 108 V CA 66.087 - 108 V CB 32.333 - 108 V N 120.379 - 109 F HN 9.072 - 109 F HA 4.031 - 109 F CA 62.254 - 109 F CB 39.451 - 109 F N 119.223 - 110 E HN 8.546 - 110 E HA 4.000 - 110 E CA 59.553 - 110 E CB 30.478 - 110 E CG 37.106 - 110 E N 116.372 - 111 Q HN 7.336 - 111 Q HA 4.103 - 111 Q CA 57.708 - 111 Q CB 29.194 - 111 Q CG 33.522 - 111 Q N 115.139 - 112 E HN 7.938 - 112 E HA 4.122 - 112 E CA 57.508 - 112 E CB 29.908 - 112 E CG 35.653 - 112 E N 116.603 - 113 I HN 8.835 - 113 I HA 4.091 - 113 I CA 59.226 - 113 I CB 39.074 - 113 I N 117.682 - 114 D HN 7.002 - 114 D HA 4.549 - 114 D CA 58.940 - 114 D CB 38.977 - 114 D N 122.614 - 115 P HA 4.263 - 115 P CA 65.557 - 115 P CB 31.182 - 115 P CG 28.169 - 116 V HN 6.569 - 116 V HA 3.676 - 116 V CA 65.818 - 116 V CB 32.320 - 116 V N 117.990 - 117 M HN 8.445 - 117 M HA 4.299 - 117 M CA 56.712 - 117 M CB 30.147 - 117 M CG 32.981 - 117 M N 118.530 - 118 Q HN 8.017 - 118 Q HA 4.119 - 118 Q CA 58.629 - 118 Q CB 28.347 - 118 Q CG 34.000 - 118 Q N 118.067 - 120 L HN 7.599 - 120 L HA 4.432 - 120 L CA 55.459 - 120 L CB 43.139 - 120 L CG 26.260 - 120 L N 121.844 - -S2 -2 0.118706851286 S -3 0.125047296491 H -4 0.160514529046 M -5 0.215347730559 R -6 0.32924828045 K -7 0.461983209445 K -8 0.593970878445 I -9 0.666939544785 F -10 0.742084284266 K -11 0.806117394719 P -12 0.86045367888 E -13 0.882202323492 E -14 0.894609347678 L -15 0.897181143918 R -16 0.869302791941 Q -17 0.85260100413 A -18 0.838781975958 L -19 0.856136510727 M -20 0.831815351084 P -21 0.824223353471 T -22 0.815267533261 L -23 0.844605391217 E -24 0.870151053469 A -25 0.887087208143 L -26 0.892579754448 Y -27 0.860898784382 R -28 0.8411460917 Q -29 0.85178196299 D -30 0.888345775504 P -31 0.927136850907 E -32 0.908271014382 S -33 0.894048027651 L -34 0.85419906394 P -35 0.85082577962 F -36 0.848047191909 R -37 0.868230217119 Q -38 0.873393714974 P -39 0.881442950454 V -40 0.875968513838 D -41 0.86989606073 P -42 0.850372891407 Q -43 0.835129274518 L -44 0.834130326203 L -45 0.838771839647 G -46 0.832266966999 I -47 0.832263742729 P -48 0.841797077038 D -49 0.878617534394 Y -50 0.868778627069 F -51 0.832896331036 D -52 0.737363618754 I -53 0.705506963289 V -54 0.690448425532 K -55 0.75129764853 N -56 0.781137820199 P -57 0.826504784458 M -58 0.838458831833 D -59 0.870490705529 L -60 0.884733758051 S -61 0.905667075749 T -62 0.904646137738 I -63 0.911306992872 K -64 0.901318107358 R -65 0.902572238376 K -66 0.872347388003 L -67 0.851122571721 D -68 0.784920836755 T -69 0.770894232172 G -70 0.753715252254 Q -71 0.783355517179 Y -72 0.793788371215 Q -73 0.826784090487 E -74 0.854618760334 P -75 0.880177711517 W -76 0.896975896723 Q -77 0.913235798856 Y -78 0.924768267536 V -79 0.928522072411 D -80 0.931393831795 D -81 0.93186470592 V -82 0.923147433619 W -83 0.903914167569 L -84 0.893538983551 M -85 0.875109259801 F -86 0.861694380929 N -87 0.829307656126 N -88 0.818496448228 A -89 0.822923877333 W -90 0.844881378068 L -91 0.848609984464 Y -92 0.858258879351 N -93 0.866267117724 R -94 0.88645706449 K -95 0.861871196381 T -96 0.861015807498 S -97 0.873164157427 R -98 0.912139509605 V -99 0.913271895853 Y -100 0.901360786736 K -101 0.889561449066 F -102 0.890028543694 C -103 0.881543411551 S -104 0.878212794939 K -105 0.881186985181 L -106 0.890805031111 A -107 0.898569848196 E -108 0.902106458789 V -109 0.903158691723 F -110 0.884023112893 E -111 0.848664467392 Q -112 0.847484649443 E -113 0.862541978611 I -114 0.899945255647 D -115 0.882230221525 P -116 0.870401499876 V -117 0.83748400737 M -118 0.811045673627 Q -120 0.720526957243 L - -pH -6.50 diff --git a/train_model/shifts/6970.tab b/train_model/shifts/6970.tab deleted file mode 100644 index 731d94a..0000000 --- a/train_model/shifts/6970.tab +++ /dev/null @@ -1,755 +0,0 @@ - -DATA SEQUENCE MQAIKCVVVG DGAVGKTCLL ISYTTNAFPG EYIPTVFDNY SANVMVDGKP -DATA SEQUENCE VNLGLWDTAG QEDYDRLRPL SYPQTDVFLI CFSLVSPASF ENVRAKWYPE -DATA SEQUENCE VRHHCPNTPI ILVGTKLDLR DDKDTIEKLK EKKLTPITYP QGLAMAKEIG -DATA SEQUENCE AVKYLECSAL TQRGLKTVFD EAIRAVLSPP PVK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 Q C 174.770 - 2 Q HN 8.528 - 2 Q CA 56.200 - 2 Q CB 29.900 - 2 Q N 123.027 - 3 A CA 51.200 - 3 A HN 8.188 - 3 A CB 20.500 - 3 A N 126.457 - 4 I C 174.270 - 4 I CA 59.700 - 4 I CB 33.000 - 5 K C 174.670 - 5 K HN 10.578 - 5 K CA 55.800 - 5 K CB 28.800 - 5 K N 132.657 - 6 C C 172.770 - 6 C HN 9.428 - 6 C CA 55.800 - 6 C CB 33.600 - 6 C N 132.477 - 7 V C 174.170 - 7 V HN 7.628 - 7 V CA 60.900 - 7 V CB 33.300 - 7 V N 130.247 - 8 V C 174.770 - 8 V HN 8.338 - 8 V CA 60.900 - 8 V CB 35.300 - 8 V N 127.387 - 9 V C 174.070 - 9 V HN 8.828 - 9 V CA 58.400 - 9 V N 117.997 - 10 G C 172.770 - 10 G HN 6.768 - 10 G CA 43.300 - 10 G N 108.517 - 11 D C 177.470 - 11 D HN 8.438 - 11 D CA 55.900 - 11 D CB 41.200 - 11 D N 119.547 - 12 G C 175.370 - 12 G HN 8.728 - 12 G CA 46.800 - 12 G N 106.657 - 13 A CA 53.400 - 13 A HN 9.488 - 13 A N 124.127 - 14 V C 174.670 - 15 G CA 44.700 - 15 G HN 8.548 - 15 G N 109.167 - 16 K CA 60.700 - 16 K HN 9.478 - 16 K N 126.777 - 17 T CA 66.900 - 17 T HN 9.288 - 17 T CB 67.700 - 17 T N 120.077 - 19 L C 177.170 - 19 L CB 45.400 - 20 L CA 59.400 - 20 L HN 8.148 - 20 L CB 42.300 - 20 L N 122.837 - 21 I C 179.870 - 21 I CA 65.300 - 22 S C 177.570 - 22 S HN 8.948 - 22 S CA 61.400 - 22 S CB 64.000 - 22 S N 111.257 - 23 Y C 177.470 - 23 Y HN 7.968 - 23 Y CA 60.700 - 23 Y CB 42.400 - 23 Y N 118.327 - 24 T C 177.070 - 24 T HN 7.768 - 24 T CA 64.300 - 24 T CB 70.300 - 24 T N 106.527 - 25 T C 175.570 - 25 T HN 8.208 - 25 T CA 62.000 - 25 T CB 71.800 - 25 T N 111.117 - 26 N C 173.370 - 26 N HN 7.688 - 26 N CA 55.100 - 26 N CB 38.000 - 26 N N 117.447 - 27 A C 176.870 - 27 A HN 7.738 - 27 A CA 51.300 - 27 A CB 20.900 - 27 A N 121.827 - 40 Y CA 58.200 - 40 Y HN 7.858 - 40 Y CB 40.500 - 40 Y N 117.447 - 42 A C 175.270 - 42 A CA 50.900 - 42 A CB 22.100 - 43 N C 174.770 - 43 N HN 8.738 - 43 N CA 52.800 - 43 N CB 39.500 - 43 N N 122.617 - 44 V C 174.570 - 44 V HN 8.938 - 44 V CA 60.300 - 44 V CB 35.600 - 44 V N 123.997 - 45 M C 176.370 - 45 M HN 8.518 - 45 M CA 53.800 - 45 M CB 32.600 - 45 M N 124.667 - 46 V C 175.570 - 46 V HN 8.908 - 46 V CA 61.600 - 46 V CB 34.100 - 46 V N 127.237 - 47 D C 176.470 - 47 D HN 9.388 - 47 D CA 55.400 - 47 D CB 39.200 - 47 D N 128.757 - 48 G C 174.070 - 48 G HN 8.578 - 48 G CA 45.200 - 48 G N 103.157 - 49 K CA 52.500 - 49 K HN 8.028 - 49 K CB 33.500 - 49 K N 123.027 - 50 P C 177.370 - 50 P CA 62.500 - 50 P CB 31.900 - 51 V C 174.670 - 51 V HN 9.178 - 51 V CA 60.900 - 51 V CB 35.600 - 51 V N 124.437 - 52 N C 173.470 - 52 N HN 8.648 - 52 N CA 52.600 - 52 N CB 39.700 - 52 N N 125.447 - 53 L C 174.370 - 53 L HN 9.258 - 53 L CA 54.000 - 53 L CB 44.100 - 53 L N 130.487 - 54 G C 172.870 - 54 G HN 9.628 - 54 G CA 45.200 - 54 G N 117.847 - 55 L CA 53.700 - 55 L HN 8.888 - 55 L CB 44.400 - 55 L N 127.017 - 60 G C 177.670 - 60 G CA 46.200 - 61 Q CA 55.000 - 61 Q HN 8.418 - 61 Q CB 33.000 - 61 Q N 121.697 - 63 D C 177.770 - 63 D CA 57.400 - 63 D CB 45.400 - 64 Y CA 60.700 - 64 Y HN 7.958 - 64 Y CB 42.200 - 64 Y N 122.027 - 69 P C 178.770 - 69 P CA 63.600 - 69 P CB 30.000 - 70 L C 179.570 - 70 L HN 7.578 - 70 L CA 57.100 - 70 L CB 40.300 - 70 L N 119.877 - 71 S C 174.570 - 71 S HN 7.978 - 71 S CA 60.200 - 71 S CB 63.800 - 71 S N 113.117 - 72 Y CA 56.200 - 72 Y HN 7.298 - 72 Y N 121.177 - 73 P C 176.470 - 73 P CA 66.000 - 73 P CB 33.900 - 74 Q C 175.370 - 74 Q HN 9.038 - 74 Q CA 57.200 - 74 Q CB 25.800 - 74 Q N 115.787 - 75 T CA 67.000 - 75 T HN 7.488 - 75 T CB 67.700 - 75 T N 118.167 - 76 D C 174.970 - 76 D HN 8.898 - 76 D CA 56.300 - 76 D CB 44.100 - 76 D N 125.137 - 77 V C 171.470 - 77 V HN 7.508 - 77 V CA 60.300 - 77 V CB 32.700 - 77 V N 117.537 - 79 L C 176.770 - 79 L HN 8.948 - 79 L CA 53.200 - 79 L CB 41.500 - 79 L N 120.247 - 80 I C 175.170 - 80 I HN 8.678 - 80 I CA 61.100 - 80 I CB 38.200 - 80 I N 122.887 - 81 C C 174.470 - 81 C HN 9.028 - 81 C CA 56.900 - 81 C CB 30.400 - 81 C N 124.957 - 82 F CA 56.400 - 82 F HN 8.988 - 82 F CB 40.700 - 82 F N 119.477 - 83 S C 177.370 - 83 S CA 54.500 - 83 S CB 64.200 - 84 L C 176.970 - 84 L HN 8.998 - 84 L CA 57.500 - 84 L CB 42.800 - 84 L N 129.657 - 85 V C 174.070 - 85 V HN 7.488 - 85 V CA 59.200 - 85 V CB 30.000 - 85 V N 104.207 - 86 S CA 53.900 - 86 S HN 7.828 - 86 S CB 63.000 - 86 S N 113.177 - 88 A C 180.370 - 88 A CA 52.700 - 88 A CB 18.000 - 89 S C 176.670 - 89 S HN 8.118 - 89 S CA 61.300 - 89 S CB 64.000 - 89 S N 116.547 - 90 F C 177.770 - 90 F HN 7.558 - 90 F CA 59.300 - 90 F CB 39.300 - 90 F N 126.577 - 91 E C 180.470 - 91 E HN 8.268 - 91 E CA 58.800 - 91 E CB 28.400 - 91 E N 120.437 - 92 N C 178.870 - 92 N HN 8.018 - 92 N CA 54.500 - 92 N CB 38.200 - 92 N N 115.827 - 93 V C 175.570 - 93 V HN 8.188 - 93 V CA 68.600 - 93 V CB 30.800 - 93 V N 126.047 - 94 R C 177.270 - 94 R HN 6.488 - 94 R CA 58.100 - 94 R CB 30.500 - 94 R N 116.327 - 95 A C 177.770 - 95 A HN 7.938 - 95 A CA 54.000 - 95 A CB 19.900 - 95 A N 118.497 - 96 K C 178.370 - 96 K HN 8.118 - 96 K CA 57.500 - 96 K CB 35.400 - 96 K N 116.057 - 97 W CA 58.100 - 97 W HN 9.198 - 97 W CB 29.000 - 97 W N 123.667 - 99 P C 179.270 - 99 P CA 65.700 - 99 P CB 30.200 - 100 E C 178.570 - 100 E HN 7.678 - 100 E CA 60.700 - 100 E CB 29.900 - 100 E N 119.287 - 101 V C 178.670 - 101 V HN 8.448 - 101 V CA 66.600 - 101 V CB 30.500 - 101 V N 117.967 - 102 R C 177.970 - 102 R HN 8.078 - 102 R CA 57.200 - 102 R CB 28.400 - 102 R N 117.607 - 103 H C 176.470 - 103 H HN 7.848 - 103 H CA 58.900 - 103 H CB 29.600 - 103 H N 118.777 - 104 H C 177.170 - 104 H HN 7.038 - 104 H CA 58.900 - 104 H CB 34.000 - 104 H N 114.917 - 105 C CA 56.400 - 105 C HN 8.898 - 105 C CB 28.800 - 105 C N 119.237 - 106 P C 177.370 - 106 P CA 65.100 - 106 P CB 32.500 - 107 N C 175.570 - 107 N HN 8.808 - 107 N CA 52.700 - 107 N CB 39.900 - 107 N N 113.477 - 108 T CA 62.100 - 108 T HN 7.118 - 108 T CB 70.700 - 108 T N 120.997 - 109 P C 174.770 - 109 P CA 63.500 - 109 P CB 33.000 - 110 I C 175.370 - 110 I HN 8.708 - 110 I CA 59.700 - 110 I CB 43.700 - 110 I N 120.347 - 111 I C 174.470 - 111 I HN 9.118 - 111 I CA 59.400 - 111 I CB 38.600 - 111 I N 127.637 - 112 L C 173.670 - 112 L HN 8.448 - 112 L CA 53.500 - 112 L CB 44.800 - 112 L N 130.777 - 113 V C 174.870 - 113 V HN 9.378 - 113 V CA 60.300 - 113 V CB 34.900 - 113 V N 129.107 - 114 G C 173.370 - 114 G HN 8.968 - 114 G CA 44.500 - 114 G N 115.247 - 115 T C 175.670 - 115 T HN 9.298 - 115 T CA 60.000 - 115 T CB 70.300 - 115 T N 117.717 - 116 K C 178.470 - 116 K HN 9.228 - 116 K CA 57.100 - 116 K CB 28.900 - 116 K N 109.647 - 117 L C 177.970 - 117 L HN 8.418 - 117 L CA 58.000 - 117 L CB 42.900 - 117 L N 117.007 - 118 D C 176.270 - 118 D HN 8.628 - 118 D CA 55.500 - 118 D CB 40.600 - 118 D N 113.627 - 119 L C 178.470 - 119 L HN 7.958 - 119 L CA 54.600 - 119 L CB 42.500 - 119 L N 117.917 - 120 R C 174.570 - 120 R HN 7.298 - 120 R CA 60.400 - 120 R CB 30.200 - 120 R N 119.847 - 135 T CA 59.000 - 135 T HN 7.918 - 135 T CB 70.600 - 135 T N 114.027 - 136 P C 175.470 - 136 P CA 62.600 - 136 P CB 32.600 - 137 I C 176.070 - 137 I HN 8.808 - 137 I CA 59.600 - 137 I CB 36.200 - 137 I N 123.937 - 138 T C 174.570 - 138 T HN 7.978 - 138 T CA 60.500 - 138 T CB 71.200 - 138 T N 117.717 - 139 Y CA 62.700 - 139 Y HN 9.198 - 139 Y CB 35.700 - 139 Y N 122.417 - 140 P C 180.570 - 140 P CA 65.900 - 140 P CB 30.800 - 141 Q C 179.770 - 141 Q HN 7.298 - 141 Q CA 58.900 - 141 Q CB 29.200 - 141 Q N 118.497 - 142 G C 175.170 - 142 G HN 8.218 - 142 G CA 46.500 - 142 G N 111.877 - 143 L C 179.770 - 143 L HN 7.948 - 143 L CA 57.300 - 143 L CB 42.100 - 143 L N 122.217 - 144 A C 181.270 - 144 A HN 7.648 - 144 A CA 54.800 - 144 A CB 17.500 - 144 A N 121.487 - 145 M C 177.570 - 145 M HN 7.828 - 145 M CA 56.900 - 145 M CB 31.900 - 145 M N 121.927 - 146 A C 179.170 - 146 A HN 8.248 - 146 A CA 55.000 - 146 A CB 18.500 - 146 A N 122.077 - 147 K C 179.970 - 147 K HN 7.878 - 147 K CA 58.800 - 147 K CB 31.800 - 147 K N 118.167 - 148 E C 178.870 - 148 E HN 7.968 - 148 E CA 59.600 - 148 E CB 29.200 - 148 E N 122.707 - 149 I C 174.570 - 149 I HN 7.628 - 149 I CA 60.600 - 149 I CB 37.000 - 149 I N 109.867 - 150 G C 176.570 - 150 G HN 7.478 - 150 G CA 46.500 - 150 G N 109.877 - 151 A C 178.170 - 151 A HN 8.668 - 151 A CA 51.900 - 151 A CB 19.100 - 151 A N 123.597 - 152 V C 176.670 - 152 V HN 9.158 - 152 V CA 64.200 - 152 V CB 32.100 - 152 V N 120.067 - 153 K C 173.370 - 153 K HN 7.198 - 153 K CA 54.300 - 153 K CB 37.400 - 153 K N 115.397 - 154 Y C 173.670 - 154 Y HN 8.198 - 154 Y CA 55.400 - 154 Y CB 40.800 - 154 Y N 123.517 - 155 L C 173.670 - 155 L HN 8.428 - 155 L CA 52.700 - 155 L CB 46.800 - 155 L N 128.967 - 156 E C 177.870 - 156 E HN 8.118 - 156 E CA 53.300 - 156 E CB 32.900 - 156 E N 116.547 - 157 C C 171.870 - 157 C HN 9.148 - 157 C CA 56.100 - 157 C CB 32.000 - 157 C N 116.207 - 158 S C 176.270 - 158 S HN 8.498 - 158 S CA 55.800 - 158 S CB 65.600 - 158 S N 112.157 - 159 A C 177.570 - 159 A HN 9.428 - 159 A CA 54.600 - 159 A CB 19.500 - 159 A N 133.897 - 160 L C 178.170 - 160 L HN 7.488 - 160 L CA 57.700 - 160 L CB 43.200 - 160 L N 120.147 - 161 T C 176.370 - 161 T HN 8.158 - 161 T CA 61.300 - 161 T CB 70.000 - 161 T N 107.447 - 162 Q C 175.670 - 162 Q HN 7.458 - 162 Q CA 59.100 - 162 Q CB 25.700 - 162 Q N 114.067 - 163 R C 177.570 - 163 R HN 7.938 - 163 R CA 57.800 - 163 R CB 29.700 - 163 R N 125.087 - 164 G C 175.470 - 164 G HN 9.338 - 164 G CA 46.200 - 164 G N 116.497 - 165 L C 177.370 - 165 L HN 7.598 - 165 L CA 58.700 - 165 L CB 43.600 - 165 L N 122.467 - 166 K C 179.570 - 166 K HN 8.688 - 166 K CA 60.500 - 166 K CB 32.100 - 166 K N 118.307 - 167 T C 174.970 - 167 T HN 7.858 - 167 T CA 66.300 - 167 T CB 69.100 - 167 T N 114.917 - 168 V C 176.070 - 168 V HN 7.198 - 168 V CA 66.500 - 168 V CB 31.100 - 168 V N 120.607 - 169 F CA 61.900 - 169 F HN 6.398 - 169 F CB 38.900 - 169 F N 116.057 - 170 D C 179.770 - 170 D CA 57.700 - 170 D CB 40.600 - 171 E C 179.770 - 171 E HN 8.418 - 171 E CA 58.100 - 171 E CB 27.900 - 171 E N 117.727 - 172 A C 177.970 - 172 A HN 8.058 - 172 A CA 55.600 - 172 A CB 16.900 - 172 A N 125.467 - 173 I C 173.370 - 173 I HN 7.708 - 173 I CA 65.600 - 173 I CB 37.900 - 173 I N 115.617 - 174 R C 173.370 - 174 R HN 8.448 - 174 R CA 60.100 - 174 R CB 29.900 - 174 R N 121.177 - 175 A C 177.970 - 175 A HN 7.978 - 175 A CA 54.000 - 175 A CB 17.700 - 175 A N 119.867 - 176 V C 177.570 - 176 V HN 7.338 - 176 V CA 64.000 - 176 V CB 32.900 - 176 V N 116.217 - 177 L C 178.170 - 177 L HN 8.238 - 177 L CA 56.200 - 177 L CB 42.200 - 177 L N 118.927 - -S2 -2 0.781200837097 Q -3 0.818937113719 A -4 0.894000623142 I -5 0.918872888986 K -6 0.917206843581 C -7 0.908714132993 V -8 0.907432545821 V -9 0.91330858375 V -10 0.907898620912 G -11 0.894032496281 D -12 0.875732469602 G -13 0.864433544762 A -14 0.869973474993 V -15 0.885736775252 G -16 0.909513491788 K -17 0.918080474221 T -19 0.908238009635 L -20 0.907695606856 L -21 0.913422429816 I -22 0.91137592692 S -23 0.890890529661 Y -24 0.867005652151 T -25 0.831389133287 T -26 0.817010329864 N -27 0.790417792611 A -40 0.830336427903 Y -42 0.852360539951 A -43 0.834605490151 N -44 0.83890622711 V -45 0.820385177825 M -46 0.815616350888 V -47 0.787217711456 D -48 0.733360058472 G -49 0.739687950966 K -50 0.757520266459 P -51 0.839390504411 V -52 0.856594922668 N -53 0.879627543092 L -54 0.870816772653 G -55 0.870617012755 L -60 0.897179424217 G -61 0.911196729858 Q -63 0.933398852258 D -64 0.925758938273 Y -69 0.832341552462 P -70 0.830618246129 L -71 0.81412817462 S -72 0.812995972486 Y -73 0.838363995813 P -74 0.876780702351 Q -75 0.907500765445 T -76 0.913501826683 D -77 0.910175998025 V -79 0.848325958585 L -80 0.81884776367 I -81 0.82909779149 C -82 0.856847669694 F -83 0.89373538517 S -84 0.899944307841 L -85 0.905827200449 V -86 0.891700716316 S -88 0.857705176991 A -89 0.865325049166 S -90 0.879967402731 F -91 0.902939702061 E -92 0.907108680691 N -93 0.902977395004 V -94 0.881333353532 R -95 0.856244595438 A -96 0.848553896265 K -97 0.857494666438 W -99 0.900029218728 P -100 0.909154882008 E -101 0.908717836629 V -102 0.911108422097 R -103 0.913052239615 H -104 0.907390749615 H -105 0.824857727288 C -106 0.786999587029 P -107 0.766956776893 N -108 0.821835097807 T -109 0.848974942701 P -110 0.875712442762 I -111 0.888091119314 I -112 0.89775488537 L -113 0.892415649337 V -114 0.877605740249 G -115 0.869318448025 T -116 0.868871037761 K -117 0.857198598413 L -118 0.857390715369 D -119 0.861653591276 L -120 0.89148892785 R -135 0.781823429962 T -136 0.795541904346 P -137 0.832238085054 I -138 0.86466794518 T -139 0.912343706087 Y -140 0.910497859461 P -141 0.892757284002 Q -142 0.870153605248 G -143 0.865510328537 L -144 0.869676899539 A -145 0.871101499632 M -146 0.877944871317 A -147 0.888089080615 K -148 0.898738937859 E -149 0.881680547373 I -150 0.848804007896 G -151 0.837226964213 A -152 0.853653891366 V -153 0.893921519104 K -154 0.912263865497 Y -155 0.920323908455 L -156 0.914426571745 E -157 0.907324409212 C -158 0.88282058861 S -159 0.842352078751 A -160 0.829673951814 L -161 0.827710070489 T -162 0.853891787943 Q -163 0.848707357296 R -164 0.861440573551 G -165 0.87030732247 L -166 0.893241758583 K -167 0.903798400617 T -168 0.918479002177 V -169 0.9330191975 F -170 0.936916119606 D -171 0.925461956313 E -172 0.912430529697 A -173 0.90389262222 I -174 0.889939014475 R -175 0.852925832478 A -176 0.820029044312 V -177 0.799097904294 L - -pH -6.80 diff --git a/train_model/shifts/6973.tab b/train_model/shifts/6973.tab deleted file mode 100644 index 4e9e692..0000000 --- a/train_model/shifts/6973.tab +++ /dev/null @@ -1,818 +0,0 @@ -REMARK 43 G HN 7.990 50.410 29.620 -REMARK 43 G HA2 4.340 50.410 29.620 -REMARK 43 G HA3 3.960 50.410 29.620 -REMARK 43 G C 175.240 50.410 29.620 -REMARK 43 G CA 46.170 50.410 29.620 -REMARK 43 G N 108.740 50.410 29.620 -REMARK 44 S HN 8.540 58.423 29.620 -REMARK 44 S HA 4.376 58.423 29.620 -REMARK 44 S CA 60.370 58.423 29.620 -REMARK 44 S CB 63.460 58.423 29.620 -REMARK 44 S N 114.910 58.423 29.620 -REMARK 45 D HN 8.170 55.330 29.620 -REMARK 45 D HA 4.626 55.330 29.620 -REMARK 45 D C 175.450 55.330 29.620 -REMARK 45 D CA 53.770 55.330 29.620 -REMARK 45 D CB 40.530 55.330 29.620 -REMARK 45 D N 118.230 55.330 29.620 -REMARK 70 D HN 8.940 47.777 29.620 -REMARK 70 D HA 4.636 47.777 29.620 -REMARK 70 D CA 57.150 47.777 29.620 -REMARK 70 D CB 40.340 47.777 29.620 -REMARK 70 D N 118.250 47.777 29.620 -REMARK 108 D HN 8.550 53.280 29.620 -REMARK 108 D HA 4.636 53.280 29.620 -REMARK 108 D C 176.110 53.280 29.620 -REMARK 108 D CA 53.580 53.280 29.620 -REMARK 108 D CB 39.720 53.280 29.620 -REMARK 108 D N 123.300 53.280 29.620 -REMARK 109 W HN 7.380 52.513 29.620 -REMARK 109 W HA 4.546 52.513 29.620 -REMARK 109 W C 176.970 52.513 29.620 -REMARK 109 W CA 56.800 52.513 29.620 -REMARK 109 W CB 29.270 52.513 29.620 -REMARK 109 W N 121.680 52.513 29.620 -REMARK 110 E HN 8.040 57.953 29.620 -REMARK 110 E HA 4.016 57.953 29.620 -REMARK 110 E C 176.480 57.953 29.620 -REMARK 110 E CA 58.180 57.953 29.620 -REMARK 110 E CB 29.900 57.953 29.620 -REMARK 110 E N 122.810 57.953 29.620 - -DATA SEQUENCE MQPASAKWYD RRDYVFIEFC VEDSKDVNVN FEKSKLTFSC LGGSDNFKHL -DATA SEQUENCE NEIDLFHCID PNDSKHKRTD RSILCCLRKG ESGQSWPRLT KERAKLNWLS -DATA SEQUENCE VDFNNWKDWE DDSDEDMSN -DATA SEQUENCE VDFNNWKDWE DDSDEDMSN - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M HA 3.816 - 1 M CB 34.000 - 1 M CG 31.470 - 2 Q HA 5.036 - 2 Q CA 53.580 - 2 Q CB 31.000 - 3 P HA 4.366 - 3 P CA 62.750 - 3 P CB 31.210 - 3 P CG 28.130 - 4 A HN 9.610 - 4 A HA 4.226 - 4 A C 177.740 - 4 A CA 51.430 - 4 A CB 19.610 - 4 A N 127.680 - 5 S HN 8.680 - 5 S HA 5.366 - 5 S C 173.800 - 5 S CA 59.570 - 5 S CB 63.810 - 5 S N 115.920 - 6 A HN 9.610 - 6 A HA 5.896 - 6 A C 176.420 - 6 A CA 50.480 - 6 A CB 24.820 - 6 A N 125.470 - 7 K HN 8.790 - 7 K HA 6.246 - 7 K C 175.620 - 7 K CA 53.510 - 7 K CB 36.370 - 7 K N 119.490 - 8 W HN 8.410 - 8 W HA 6.206 - 8 W C 173.550 - 8 W CA 55.590 - 8 W CB 33.600 - 8 W N 119.170 - 9 Y HN 9.010 - 9 Y HA 4.366 - 9 Y C 171.810 - 9 Y CA 57.400 - 9 Y CB 37.760 - 9 Y N 113.610 - 10 D HN 7.650 - 10 D HA 5.456 - 10 D C 175.560 - 10 D CA 53.250 - 10 D CB 45.890 - 10 D N 118.320 - 11 R HN 8.660 - 11 R HA 4.176 - 11 R C 174.180 - 11 R CA 52.640 - 11 R CB 33.950 - 11 R N 124.270 - 12 R HN 7.950 - 12 R HA 4.856 - 12 R CA 60.520 - 12 R CB 30.420 - 12 R N 121.760 - 13 D HN 8.440 - 13 D HA 4.836 - 13 D C 175.240 - 13 D CA 54.110 - 13 D CB 42.780 - 13 D N 110.830 - 14 Y HN 6.540 - 14 Y HA 5.356 - 14 Y C 172.910 - 14 Y CA 56.450 - 14 Y CB 44.680 - 14 Y N 115.560 - 15 V HN 8.800 - 15 V HA 4.216 - 15 V C 172.940 - 15 V CA 61.300 - 15 V CB 34.210 - 15 V N 120.180 - 16 F HN 8.730 - 16 F HA 5.326 - 16 F C 175.050 - 16 F CA 56.540 - 16 F CB 41.010 - 16 F N 125.200 - 17 I HN 8.500 - 17 I HA 4.956 - 17 I C 173.080 - 17 I CA 59.910 - 17 I CB 42.580 - 17 I N 117.910 - 18 E HN 9.550 - 18 E HA 5.286 - 18 E C 175.380 - 18 E CA 53.840 - 18 E CB 32.410 - 18 E N 130.450 - 19 F HN 9.470 - 19 F HA 4.856 - 19 F C 177.040 - 19 F CA 57.750 - 19 F CB 40.180 - 19 F N 125.020 - 20 C HN 9.150 - 20 C HA 4.386 - 20 C C 173.830 - 20 C CA 59.570 - 20 C CB 25.380 - 20 C N 126.920 - 21 V HN 7.200 - 21 V HA 4.276 - 21 V C 173.800 - 21 V CA 60.950 - 21 V CB 34.290 - 21 V N 123.630 - 22 E HN 8.730 - 22 E HA 4.486 - 22 E C 176.580 - 22 E CA 55.500 - 22 E CB 30.400 - 22 E CG 36.850 - 22 E N 127.590 - 23 D HN 9.290 - 23 D HA 4.316 - 23 D C 175.830 - 23 D CA 55.410 - 23 D CB 39.310 - 23 D N 120.590 - 24 S HN 8.290 - 24 S HA 4.696 - 24 S C 175.860 - 24 S CA 59.570 - 24 S CB 65.280 - 24 S N 112.370 - 25 K HN 9.070 - 25 K HA 4.776 - 25 K C 174.340 - 25 K CA 54.550 - 25 K CB 36.000 - 25 K N 119.330 - 26 D HN 8.910 - 26 D HA 4.226 - 26 D C 174.620 - 26 D CA 54.720 - 26 D CB 38.540 - 26 D N 121.030 - 27 V HN 8.110 - 27 V HA 3.826 - 27 V C 176.670 - 27 V CA 63.640 - 27 V CB 31.270 - 27 V N 117.680 - 28 N HN 8.890 - 28 N HA 4.866 - 28 N C 172.960 - 28 N CA 52.640 - 28 N CB 41.480 - 28 N N 128.520 - 29 V HN 8.240 - 29 V HA 4.496 - 29 V C 173.750 - 29 V CA 60.950 - 29 V CB 33.340 - 29 V N 124.070 - 30 N HN 8.760 - 30 N HA 4.996 - 30 N C 174.220 - 30 N CA 51.780 - 30 N CB 40.870 - 30 N N 125.170 - 31 F HN 8.960 - 31 F HA 5.096 - 31 F C 174.170 - 31 F CA 56.800 - 31 F CB 40.350 - 31 F N 124.870 - 32 E HN 8.770 - 32 E HA 4.776 - 32 E C 174.920 - 32 E CA 54.630 - 32 E CB 33.170 - 32 E N 122.860 - 33 K HN 8.590 - 33 K HA 4.256 - 33 K C 176.620 - 33 K CA 59.570 - 33 K CB 32.130 - 33 K N 117.340 - 34 S HN 8.110 - 34 S HA 4.976 - 34 S C 174.550 - 34 S CA 56.800 - 34 S CB 64.850 - 34 S N 105.670 - 35 K HN 7.480 - 35 K HA 5.506 - 35 K C 172.450 - 35 K CA 55.760 - 35 K CB 37.320 - 35 K N 123.670 - 36 L HN 8.790 - 36 L HA 5.356 - 36 L C 172.440 - 36 L CA 53.770 - 36 L CB 46.840 - 36 L N 124.690 - 37 T HN 8.400 - 37 T HA 5.166 - 37 T C 174.900 - 37 T CA 62.380 - 37 T CB 70.390 - 37 T N 121.090 - 38 F HN 9.090 - 38 F HA 5.096 - 38 F C 172.080 - 38 F CA 55.330 - 38 F CB 43.300 - 38 F N 129.490 - 39 S HN 8.070 - 39 S HA 4.656 - 39 S C 171.980 - 39 S CA 56.540 - 39 S CB 66.490 - 39 S N 119.820 - 40 C HN 7.900 - 40 C HA 4.886 - 40 C C 171.620 - 40 C CA 56.710 - 40 C CB 29.710 - 40 C N 111.140 - 41 L HN 8.630 - 41 L HA 5.396 - 41 L C 177.850 - 41 L CA 53.160 - 41 L CB 44.250 - 41 L N 118.560 - 42 G HN 9.390 - 42 G HA2 4.260 - 42 G HA3 3.950 - 42 G C 173.930 - 42 G CA 45.670 - 42 G N 109.310 - 46 N HN 7.930 - 46 N HA 4.236 - 46 N C 174.030 - 46 N CA 54.110 - 46 N CB 36.980 - 46 N N 116.210 - 47 F HN 8.090 - 47 F HA 4.536 - 47 F C 175.730 - 47 F CA 57.750 - 47 F CB 39.400 - 47 F N 119.170 - 48 K HN 8.310 - 48 K HA 4.606 - 48 K C 175.970 - 48 K CA 56.600 - 48 K CB 33.360 - 48 K N 123.570 - 49 H HN 8.870 - 49 H HA 3.706 - 49 H C 178.030 - 49 H CA 60.310 - 49 H CB 32.000 - 49 H N 121.440 - 50 L HN 7.480 - 50 L HA 5.106 - 50 L C 174.490 - 50 L CA 54.800 - 50 L CB 46.070 - 50 L CG 28.580 - 50 L N 111.640 - 51 N HN 9.580 - 51 N HA 4.896 - 51 N C 172.590 - 51 N CA 52.300 - 51 N CB 40.010 - 51 N N 123.710 - 52 E HN 8.970 - 52 E HA 5.116 - 52 E C 175.280 - 52 E CA 55.410 - 52 E CB 31.000 - 52 E N 124.480 - 53 I HN 9.100 - 53 I HA 4.596 - 53 I C 174.380 - 53 I CA 60.610 - 53 I CB 41.480 - 53 I N 122.940 - 54 D HN 9.050 - 54 D HA 5.146 - 54 D C 176.380 - 54 D CA 54.110 - 54 D CB 40.700 - 54 D N 128.580 - 55 L HN 7.950 - 55 L HA 4.636 - 55 L C 177.480 - 55 L CA 54.880 - 55 L CB 44.030 - 55 L N 126.290 - 56 F HN 7.980 - 56 F HA 3.416 - 56 F C 174.060 - 56 F CA 60.940 - 56 F CB 39.700 - 56 F N 120.400 - 57 H HN 6.010 - 57 H HA 4.526 - 57 H CA 53.600 - 57 H CB 34.120 - 57 H N 113.680 - 58 C HN 7.810 - 58 C HA 5.096 - 58 C CA 58.180 - 58 C CB 28.930 - 58 C N 113.090 - 59 I HN 9.520 - 59 I HA 5.126 - 59 I C 175.540 - 59 I CA 59.570 - 59 I CB 42.360 - 59 I N 116.820 - 60 D HN 8.580 - 60 D HA 5.276 - 60 D C 177.100 - 60 D CA 49.700 - 60 D CB 41.220 - 60 D N 118.200 - 61 P HA 3.856 - 61 P CA 64.840 - 61 P CB 33.160 - 61 P CG 27.270 - 62 N HN 8.080 - 62 N HA 4.686 - 62 N CA 55.260 - 62 N CB 38.260 - 62 N N 113.300 - 63 D HN 7.040 - 63 D HA 5.166 - 63 D C 174.540 - 63 D CA 52.990 - 63 D CB 42.170 - 63 D N 118.030 - 64 S HN 6.760 - 64 S HA 5.046 - 64 S C 172.000 - 64 S CA 58.330 - 64 S CB 63.550 - 64 S N 115.240 - 65 K HN 8.680 - 65 K HA 5.156 - 65 K C 174.410 - 65 K CA 55.330 - 65 K CB 36.370 - 65 K N 120.870 - 66 H HN 9.140 - 66 H HA 6.126 - 66 H CA 54.670 - 66 H N 122.190 - 67 K HN 9.110 - 67 K HA 4.656 - 67 K CA 55.380 - 67 K CB 35.910 - 67 K N 121.110 - 68 R HN 9.310 - 68 R HA 5.196 - 68 R CA 56.270 - 68 R CB 31.360 - 68 R N 129.750 - 69 T HN 9.320 - 69 T HA 5.026 - 69 T C 174.170 - 69 T CA 60.610 - 69 T CB 72.290 - 69 T N 120.170 - 71 R HN 8.160 - 71 R HA 4.596 - 71 R C 174.770 - 71 R CA 56.800 - 71 R CB 32.100 - 71 R N 117.060 - 72 S HN 7.610 - 72 S HA 5.046 - 72 S C 171.790 - 72 S CA 57.920 - 72 S CB 64.850 - 72 S N 109.730 - 73 I HN 8.770 - 73 I HA 5.196 - 73 I C 174.280 - 73 I CA 62.080 - 73 I CB 41.130 - 73 I N 117.950 - 74 L HN 9.050 - 74 L HA 5.216 - 74 L C 176.940 - 74 L CA 54.030 - 74 L CB 44.330 - 74 L N 129.030 - 75 C HN 9.960 - 75 C HA 5.456 - 75 C C 172.490 - 75 C CA 58.360 - 75 C CB 29.530 - 75 C N 124.690 - 76 C HN 9.200 - 76 C HA 4.556 - 76 C C 172.690 - 76 C CA 56.800 - 76 C CB 27.460 - 76 C N 124.150 - 77 L HN 9.480 - 77 L HA 4.536 - 77 L C 175.540 - 77 L CA 53.250 - 77 L CB 41.130 - 77 L N 127.650 - 78 R HN 7.710 - 78 R HA 4.046 - 78 R C 175.570 - 78 R CA 54.290 - 78 R CB 29.620 - 78 R N 124.840 - 79 K HN 8.230 - 79 K HA 4.016 - 79 K C 177.170 - 79 K CA 58.710 - 79 K CB 33.600 - 79 K N 128.280 - 80 G HN 8.890 - 80 G HA2 3.660 - 80 G HA3 3.660 - 80 G CA 46.150 - 80 G N 111.230 - 81 E HN 7.640 - 81 E HA 4.606 - 81 E C 176.460 - 81 E CA 54.460 - 81 E CB 30.230 - 81 E N 118.810 - 82 S HN 8.560 - 82 S HA 4.236 - 82 S C 176.550 - 82 S CA 59.770 - 82 S CB 63.310 - 82 S N 120.570 - 83 G HN 8.410 - 83 G HA2 4.220 - 83 G HA3 3.700 - 83 G C 173.410 - 83 G CA 46.410 - 83 G N 111.950 - 84 Q HN 7.210 - 84 Q HA 4.746 - 84 Q CA 54.810 - 84 Q CB 30.140 - 84 Q CG 33.570 - 84 Q N 118.520 - 85 S HN 9.310 - 85 S HA 4.806 - 85 S C 174.690 - 85 S CA 59.260 - 85 S CB 63.260 - 85 S N 125.870 - 86 W HN 9.520 - 86 W HA 5.326 - 86 W CA 54.030 - 86 W CB 27.460 - 86 W N 128.910 - 87 P HA 4.736 - 87 P C 175.860 - 87 P CA 63.560 - 87 P CB 31.710 - 87 P CG 26.970 - 88 R HN 7.160 - 88 R HA 4.736 - 88 R C 172.260 - 88 R CA 53.770 - 88 R CB 31.270 - 88 R N 113.240 - 89 L HN 8.060 - 89 L HA 3.996 - 89 L C 177.640 - 89 L CA 55.670 - 89 L CB 42.260 - 89 L N 117.920 - 90 T HN 6.690 - 90 T HA 4.996 - 90 T C 174.930 - 90 T CA 58.700 - 90 T CB 70.910 - 90 T N 101.770 - 91 K HN 7.860 - 91 K HA 3.936 - 91 K C 178.700 - 91 K CA 60.090 - 91 K CB 32.560 - 91 K N 122.130 - 92 E HN 8.820 - 92 E HA 4.566 - 92 E C 176.750 - 92 E CA 54.980 - 92 E CB 30.050 - 92 E N 117.340 - 93 R HN 8.750 - 93 R HA 4.106 - 93 R CA 56.660 - 93 R CB 29.730 - 93 R N 122.300 - 94 A HN 7.490 - 94 A HA 4.356 - 94 A C 176.430 - 94 A CA 52.120 - 94 A CB 20.210 - 94 A N 124.840 - 95 K HN 8.470 - 95 K HA 4.306 - 95 K CA 56.160 - 95 K CB 36.000 - 95 K N 123.020 - 96 L HN 8.480 - 96 L HA 4.606 - 96 L CA 53.060 - 96 L CB 42.190 - 96 L N 126.860 - 97 N HN 9.160 - 97 N HA 4.476 - 97 N C 175.380 - 97 N CA 55.970 - 97 N N 121.960 - 98 W HN 6.870 - 98 W HA 4.866 - 98 W C 173.980 - 98 W CA 54.110 - 98 W CB 29.190 - 98 W N 112.710 - 99 L HN 6.920 - 99 L HA 5.226 - 99 L C 175.320 - 99 L CA 53.680 - 99 L CB 44.330 - 99 L CG 27.890 - 99 L N 124.480 - 100 S HN 8.780 - 100 S HA 5.066 - 100 S C 173.260 - 100 S CA 56.710 - 100 S CB 66.490 - 100 S N 120.910 - 101 V HN 8.370 - 101 V HA 3.686 - 101 V C 176.430 - 101 V CA 62.940 - 101 V CB 32.300 - 101 V N 122.450 - 102 D HN 8.800 - 102 D HA 4.656 - 102 D C 175.890 - 102 D CA 51.950 - 102 D CB 40.170 - 102 D N 123.990 - 103 F HN 7.930 - 103 F HA 4.286 - 103 F C 175.590 - 103 F CA 61.040 - 103 F CB 38.360 - 103 F N 125.080 - 104 N HN 8.100 - 104 N HA 4.586 - 104 N C 175.780 - 104 N CA 55.230 - 104 N CB 38.440 - 104 N N 115.720 - 105 N HN 6.920 - 105 N HA 4.616 - 105 N C 173.960 - 105 N CA 52.650 - 105 N CB 39.400 - 105 N N 114.500 - 106 W HN 7.870 - 106 W HA 4.406 - 106 W C 175.590 - 106 W CA 58.530 - 106 W CB 28.240 - 106 W N 123.950 - 107 K HN 8.110 - 107 K HA 4.426 - 107 K C 174.650 - 107 K CA 55.330 - 107 K CB 36.030 - 107 K N 127.530 - 111 D HN 7.900 - 111 D HA 4.686 - 111 D C 175.870 - 111 D CA 54.200 - 111 D CB 41.310 - 111 D N 119.450 - 112 D HN 8.030 - 112 D HA 4.756 - 112 D C 176.390 - 112 D CA 54.400 - 112 D CB 41.450 - 112 D N 121.150 - 113 S HN 8.350 - 113 S HA 4.526 - 113 S C 174.630 - 113 S CA 58.690 - 113 S CB 64.220 - 113 S N 116.410 - 114 D HN 8.450 - 114 D HA 4.716 - 114 D C 176.460 - 114 D CA 54.370 - 114 D CB 41.130 - 114 D N 122.770 - 115 E HN 8.330 - 115 E HA 4.316 - 115 E C 176.350 - 115 E CA 56.820 - 115 E CB 30.140 - 115 E CG 36.890 - 115 E N 121.350 - 116 D HN 8.400 - 116 D HA 4.666 - 116 D C 176.390 - 116 D CA 54.380 - 116 D CB 40.970 - 116 D N 121.360 - 117 M HN 8.310 - 117 M HA 4.616 - 117 M C 176.370 - 117 M CA 55.360 - 117 M CB 32.410 - 117 M CG 32.140 - 117 M N 121.350 - 118 S HN 8.340 - 118 S HA 4.506 - 118 S C 173.520 - 118 S CA 58.440 - 118 S CB 63.890 - 118 S N 117.340 - 119 N HN 8.030 - 119 N HA 4.566 - 119 N C 179.590 - 119 N CA 54.890 - 119 N CB 40.260 - 119 N N 125.930 - -S2 -1 0.647708896384 M -2 0.674067342473 Q -3 0.727375676695 P -4 0.787624214343 A -5 0.852280044055 S -6 0.919575332218 A -7 0.936759104417 K -8 0.930388599761 W -9 0.91049454235 Y -10 0.896065360055 D -11 0.884800005894 R -12 0.889701674145 R -13 0.889712461237 D -14 0.896209322515 Y -15 0.891440860671 V -16 0.89704238425 F -17 0.896334833409 I -18 0.882704540386 E -19 0.847078194691 F -20 0.807185110005 C -21 0.792315182736 V -22 0.778743242446 E -23 0.801311103843 D -24 0.813110457713 S -25 0.837028022879 K -26 0.815668450517 D -27 0.807055392902 V -28 0.806704635388 N -29 0.828595002105 V -30 0.834809277409 N -31 0.83593847496 F -32 0.831141695763 E -33 0.850083709873 K -34 0.879786846954 S -35 0.911130944469 K -36 0.921943690868 L -37 0.912613606422 T -38 0.907043190655 F -39 0.898773675277 S -40 0.885647760388 C -41 0.842186256561 L -42 0.763800456953 G -46 0.716319903212 N -47 0.733164768703 F -48 0.785206922997 K -49 0.891998697061 H -50 0.906520606009 L -51 0.887310736335 N -52 0.866154018829 E -53 0.846867041223 I -54 0.850060398664 D -55 0.855731088855 L -56 0.87580859075 F -57 0.882776039136 H -58 0.887695209269 C -59 0.891072148845 I -60 0.889840856643 D -61 0.875673463205 P -62 0.85988642141 N -63 0.856418814938 D -64 0.874198380798 S -65 0.888780530623 K -66 0.891814722949 H -67 0.875650318574 K -68 0.86506639503 R -69 0.851757352653 T -71 0.854284844348 R -72 0.872088246062 S -73 0.887445894746 I -74 0.885248851317 L -75 0.875811156675 C -76 0.853849929712 C -77 0.840038861369 L -78 0.81117306277 R -79 0.781116072742 K -80 0.748382631452 G -81 0.731899921886 E -82 0.740231542145 S -83 0.764479481515 G -84 0.806370804949 Q -85 0.836743914586 S -86 0.86798929691 W -87 0.871332886637 P -88 0.884268898104 R -89 0.877600808174 L -90 0.881468353407 T -91 0.845409130352 K -92 0.777639041019 E -93 0.699000733073 R -94 0.681744335233 A -95 0.706319752076 K -96 0.784764124534 L -97 0.840037477921 N -98 0.892774245399 W -99 0.893524634603 L -100 0.856690319329 S -101 0.795121123119 V -102 0.763903993211 D -103 0.761476240989 F -104 0.764392783104 N -105 0.763329013913 N -106 0.7667388833 W -107 0.790521264177 K -111 0.673140391787 D -112 0.648597960168 D -113 0.578620300628 S -114 0.591259635892 D -115 0.557034581866 E -116 0.571106424245 D -117 0.589078658748 M -118 0.670778260294 S -119 0.759008809864 N - -pH -6.80 diff --git a/train_model/shifts/6980.tab b/train_model/shifts/6980.tab deleted file mode 100644 index 6d61adc..0000000 --- a/train_model/shifts/6980.tab +++ /dev/null @@ -1,1051 +0,0 @@ -REMARK 20 K HN 8.161 30.957 17.513 -REMARK 20 K HA 4.117 30.957 17.513 -REMARK 20 K C 178.139 30.957 17.513 -REMARK 20 K CA 58.916 30.957 17.513 -REMARK 20 K CB 32.406 30.957 17.513 -REMARK 20 K CG 25.114 30.957 17.513 -REMARK 20 K N 122.162 30.957 17.513 -REMARK 21 A HN 8.099 30.377 17.513 -REMARK 21 A HA 4.305 30.377 17.513 -REMARK 21 A C 180.352 30.377 17.513 -REMARK 21 A CA 54.803 30.377 17.513 -REMARK 21 A CB 18.327 30.377 17.513 -REMARK 21 A N 122.147 30.377 17.513 -REMARK 22 Q HN 7.964 29.007 17.513 -REMARK 22 Q HA 4.222 29.007 17.513 -REMARK 22 Q C 178.859 29.007 17.513 -REMARK 22 Q CA 58.456 29.007 17.513 -REMARK 22 Q CB 28.734 29.007 17.513 -REMARK 22 Q CG 34.403 29.007 17.513 -REMARK 22 Q N 118.779 29.007 17.513 -REMARK 100 S HN 8.591 37.090 17.513 -REMARK 100 S HA 4.555 37.090 17.513 -REMARK 100 S C 175.315 37.090 17.513 -REMARK 100 S CA 58.584 37.090 17.513 -REMARK 100 S CB 63.716 37.090 17.513 -REMARK 100 S N 118.503 37.090 17.513 -REMARK 101 G HN 8.266 39.630 17.513 -REMARK 101 G HA2 3.999 39.630 17.513 -REMARK 101 G HA3 4.131 39.630 17.513 -REMARK 101 G C 173.703 39.630 17.513 -REMARK 101 G CA 45.564 39.630 17.513 -REMARK 101 G N 110.448 39.630 17.513 -REMARK 102 E HN 8.414 29.663 17.513 -REMARK 102 E HA 4.468 29.663 17.513 -REMARK 102 E C 175.409 29.663 17.513 -REMARK 102 E CA 56.799 29.663 17.513 -REMARK 102 E CB 30.520 29.663 17.513 -REMARK 102 E CG 36.908 29.663 17.513 -REMARK 102 E N 118.738 29.663 17.513 -REMARK 115 G HN 7.234 31.690 17.513 -REMARK 115 G HA2 4.272 31.690 17.513 -REMARK 115 G HA3 3.948 31.690 17.513 -REMARK 115 G C 173.457 31.690 17.513 -REMARK 115 G CA 45.162 31.690 17.513 -REMARK 115 G N 108.339 31.690 17.513 -REMARK 116 K HN 8.324 34.170 17.513 -REMARK 116 K HA 4.375 34.170 17.513 -REMARK 116 K C 177.802 34.170 17.513 -REMARK 116 K CA 56.434 34.170 17.513 -REMARK 116 K CB 32.902 34.170 17.513 -REMARK 116 K CG 24.953 34.170 17.513 -REMARK 116 K N 118.734 34.170 17.513 -REMARK 117 R HN 7.916 36.033 17.513 -REMARK 117 R HA 4.321 36.033 17.513 -REMARK 117 R CA 56.126 36.033 17.513 -REMARK 117 R CB 30.843 36.033 17.513 -REMARK 117 R N 121.046 36.033 17.513 -REMARK 118 S HA 4.429 31.183 17.513 -REMARK 118 S C 173.773 31.183 17.513 -REMARK 118 S CA 57.956 31.183 17.513 -REMARK 118 S CB 63.022 31.183 17.513 -REMARK 126 M HN 7.993 30.877 17.513 -REMARK 126 M HA 4.503 30.877 17.513 -REMARK 126 M C 176.922 30.877 17.513 -REMARK 126 M CA 56.419 30.877 17.513 -REMARK 126 M CB 32.070 30.877 17.513 -REMARK 126 M CG 32.183 30.877 17.513 -REMARK 126 M N 117.353 30.877 17.513 - -DATA SEQUENCE GPLESQTRDL QGGKAFGLLK AQQEERLDEI NKQFLDDPKY SSDEDLPSKL -DATA SEQUENCE EGFKEKYMEF DLNGNGDIDI MSLKRMLEKL GVPKTHLELK KLIGEVSSGS -DATA SEQUENCE GETFSYPDFL RMMLGKRSAI LKMILMYEEK AREKEKPTGP PAKKAISELP - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 P HA 4.505 - 2 P C 177.136 - 2 P CA 63.271 - 2 P CB 32.344 - 2 P CG 27.048 - 3 L HN 8.511 - 3 L HA 4.356 - 3 L C 177.857 - 3 L CA 55.697 - 3 L CB 42.088 - 3 L CG 23.467 - 3 L N 122.517 - 4 E HN 8.353 - 4 E HA 4.327 - 4 E C 176.826 - 4 E CA 57.159 - 4 E CB 30.032 - 4 E CG 36.424 - 4 E N 122.349 - 5 S HN 8.265 - 5 S HA 4.461 - 5 S C 174.768 - 5 S CA 58.742 - 5 S CB 63.592 - 5 S N 117.013 - 6 Q HN 8.357 - 6 Q HA 4.464 - 6 Q C 176.335 - 6 Q CA 56.154 - 6 Q CB 29.467 - 6 Q N 122.920 - 7 T HN 8.137 - 7 T C 174.695 - 7 T CA 62.269 - 7 T CB 69.581 - 7 T N 115.945 - 8 R HN 8.282 - 8 R HA 4.351 - 8 R C 176.002 - 8 R CA 56.457 - 8 R CB 30.827 - 8 R CG 27.082 - 8 R N 124.088 - 9 D HN 8.329 - 9 D HA 4.634 - 9 D C 176.481 - 9 D CA 54.432 - 9 D CB 41.004 - 9 D N 122.023 - 10 L HN 8.211 - 10 L HA 4.341 - 10 L C 177.851 - 10 L CA 55.588 - 10 L CB 42.057 - 10 L CG 27.059 - 10 L N 123.685 - 11 Q HN 8.371 - 11 Q HA 4.325 - 11 Q C 176.779 - 11 Q CA 56.161 - 11 Q CB 29.106 - 11 Q CG 33.888 - 11 Q N 120.806 - 12 G HN 8.345 - 12 G HA2 3.936 - 12 G C 174.923 - 12 G CA 45.641 - 12 G N 110.339 - 13 G HN 8.284 - 13 G HA2 3.955 - 13 G C 174.499 - 13 G CA 45.506 - 13 G N 109.609 - 14 K HN 8.137 - 14 K HA 4.322 - 14 K C 176.627 - 14 K CA 56.570 - 14 K CB 32.988 - 14 K CG 24.862 - 14 K N 121.728 - 15 A HN 8.264 - 15 A HA 4.310 - 15 A C 177.790 - 15 A CA 52.876 - 15 A CB 18.958 - 15 A N 125.026 - 16 F HN 8.166 - 16 F HA 4.569 - 16 F C 176.689 - 16 F CA 58.668 - 16 F CB 39.552 - 16 F N 120.476 - 17 G HN 8.309 - 17 G HA2 3.871 - 17 G C 174.826 - 17 G CA 45.856 - 17 G N 110.108 - 18 L HN 7.980 - 18 L HA 4.320 - 18 L C 178.166 - 18 L CA 56.448 - 18 L CB 42.131 - 18 L CG 27.031 - 18 L N 123.030 - 19 L HN 8.067 - 19 L C 178.757 - 19 L CA 57.061 - 19 L CB 41.875 - 19 L CG 27.185 - 19 L N 122.181 - 23 Q HN 8.218 - 23 Q HA 4.135 - 23 Q C 178.470 - 23 Q CA 58.492 - 23 Q CB 28.128 - 23 Q CG 33.701 - 23 Q N 120.486 - 24 E HN 8.383 - 24 E HA 3.796 - 24 E C 177.644 - 24 E CA 60.532 - 24 E CB 29.417 - 24 E CG 37.089 - 24 E N 120.527 - 25 E HN 7.873 - 25 E HA 4.185 - 25 E C 179.287 - 25 E CA 59.472 - 25 E CB 29.603 - 25 E CG 36.499 - 25 E N 118.906 - 26 R HN 7.541 - 26 R HA 4.251 - 26 R C 179.131 - 26 R CA 58.879 - 26 R CB 29.985 - 26 R CG 27.310 - 26 R N 119.910 - 27 L HN 7.747 - 27 L HA 3.960 - 27 L C 179.152 - 27 L CA 58.169 - 27 L CB 39.210 - 27 L CG 25.796 - 27 L N 119.753 - 28 D HN 8.434 - 28 D HA 4.482 - 28 D C 179.473 - 28 D CA 57.947 - 28 D CB 40.114 - 28 D N 120.711 - 29 E HN 7.864 - 29 E HA 4.178 - 29 E C 179.520 - 29 E CA 59.457 - 29 E CB 29.491 - 29 E CG 36.352 - 29 E N 121.781 - 30 I HN 7.878 - 30 I HA 4.045 - 30 I C 178.610 - 30 I CA 64.678 - 30 I CB 37.317 - 30 I N 122.832 - 31 N HN 8.928 - 31 N HA 4.604 - 31 N C 177.814 - 31 N CA 55.928 - 31 N CB 36.902 - 31 N N 122.086 - 32 K HN 7.888 - 32 K HA 4.059 - 32 K C 178.629 - 32 K CA 59.792 - 32 K CB 32.124 - 32 K CG 25.544 - 32 K N 119.436 - 33 Q HN 7.737 - 33 Q HA 4.230 - 33 Q C 179.786 - 33 Q CA 58.843 - 33 Q CB 28.085 - 33 Q CG 33.941 - 33 Q N 119.365 - 34 F HN 8.382 - 34 F HA 4.199 - 34 F C 177.700 - 34 F CA 62.382 - 34 F CB 39.915 - 34 F N 121.773 - 35 L HN 8.138 - 35 L HA 4.095 - 35 L C 177.627 - 35 L CA 57.529 - 35 L CB 41.934 - 35 L CG 26.460 - 35 L N 118.829 - 36 D HN 7.173 - 36 D HA 4.861 - 36 D C 175.896 - 36 D CA 53.672 - 36 D CB 41.909 - 36 D N 115.968 - 37 D HN 7.481 - 37 D HA 4.908 - 37 D CA 51.644 - 37 D CB 42.487 - 37 D N 125.172 - 38 P HA 4.620 - 38 P C 178.364 - 38 P CA 64.157 - 38 P CB 32.214 - 38 P CG 27.158 - 39 K HN 8.683 - 39 K HA 3.919 - 39 K C 177.547 - 39 K CA 58.785 - 39 K CB 31.932 - 39 K CG 24.857 - 39 K N 120.209 - 40 Y HN 7.664 - 40 Y HA 5.035 - 40 Y C 177.372 - 40 Y CA 57.498 - 40 Y CB 40.382 - 40 Y N 116.066 - 41 S HN 8.063 - 41 S C 175.135 - 41 S CA 61.013 - 41 S CB 63.494 - 41 S N 114.581 - 42 S HN 8.245 - 42 S HA 4.502 - 42 S C 174.148 - 42 S CA 59.377 - 42 S CB 63.144 - 42 S N 117.079 - 43 D HN 7.643 - 43 D HA 4.738 - 43 D C 177.100 - 43 D CA 53.714 - 43 D CB 41.113 - 43 D N 122.640 - 44 E HN 9.130 - 44 E HA 4.203 - 44 E C 176.612 - 44 E CA 58.338 - 44 E CB 29.654 - 44 E CG 36.250 - 44 E N 129.061 - 45 D HN 8.508 - 45 D HA 5.022 - 45 D C 175.863 - 45 D CA 53.501 - 45 D CB 41.523 - 45 D N 118.716 - 46 L HN 7.592 - 46 L HA 4.080 - 46 L CA 59.424 - 46 L CB 39.819 - 46 L N 122.132 - 47 P HA 4.170 - 47 P C 179.597 - 47 P CA 67.456 - 47 P CB 30.463 - 47 P CG 28.704 - 48 S HN 7.541 - 48 S HA 4.255 - 48 S C 177.861 - 48 S CA 61.083 - 48 S CB 62.511 - 48 S N 112.671 - 49 K HN 7.974 - 49 K HA 3.677 - 49 K C 178.638 - 49 K CA 59.518 - 49 K CB 32.516 - 49 K CG 25.993 - 49 K N 124.903 - 50 L HN 8.518 - 50 L HA 3.941 - 50 L C 179.377 - 50 L CA 58.129 - 50 L CB 40.198 - 50 L CG 27.832 - 50 L N 117.813 - 51 E HN 7.522 - 51 E HA 4.012 - 51 E C 179.028 - 51 E CA 59.592 - 51 E CB 29.193 - 51 E CG 35.548 - 51 E N 120.117 - 52 G HN 7.598 - 52 G HA2 3.826 - 52 G C 177.520 - 52 G CA 46.922 - 52 G N 106.606 - 53 F HN 8.523 - 53 F HA 5.000 - 53 F C 177.755 - 53 F CA 58.361 - 53 F CB 37.331 - 53 F N 123.334 - 54 K HN 8.484 - 54 K HA 4.160 - 54 K C 177.599 - 54 K CA 60.362 - 54 K CB 32.214 - 54 K CG 25.381 - 54 K N 125.247 - 55 E HN 7.643 - 55 E HA 4.007 - 55 E C 179.397 - 55 E CA 59.518 - 55 E CB 29.455 - 55 E CG 36.348 - 55 E N 118.082 - 56 K HN 8.018 - 56 K HA 4.315 - 56 K C 178.984 - 56 K CA 58.088 - 56 K CB 31.701 - 56 K CG 24.620 - 56 K N 118.759 - 57 Y HN 8.740 - 57 Y HA 3.684 - 57 Y C 176.710 - 57 Y CA 62.237 - 57 Y CB 39.393 - 57 Y N 122.782 - 58 M HN 7.814 - 58 M HA 4.241 - 58 M C 177.062 - 58 M CA 57.046 - 58 M CB 32.412 - 58 M CG 33.052 - 58 M N 111.356 - 59 E HN 7.599 - 59 E HA 4.119 - 59 E C 178.343 - 59 E CA 58.008 - 59 E CB 30.238 - 59 E CG 36.960 - 59 E N 119.096 - 60 F HN 7.662 - 60 F HA 4.248 - 60 F C 175.322 - 60 F CA 57.697 - 60 F CB 39.865 - 60 F N 119.321 - 61 D HN 8.422 - 61 D HA 4.610 - 61 D C 176.336 - 61 D CA 54.350 - 61 D CB 40.553 - 61 D N 119.350 - 62 L HN 8.622 - 62 L HA 4.500 - 62 L C 177.437 - 62 L CA 53.972 - 62 L CB 43.563 - 62 L CG 27.244 - 62 L N 127.551 - 63 N HN 8.635 - 63 N HA 4.831 - 63 N C 177.859 - 63 N CA 50.738 - 63 N CB 37.950 - 63 N N 121.253 - 64 G HN 8.668 - 64 G HA2 3.828 - 64 G HA3 3.954 - 64 G C 174.664 - 64 G CA 47.081 - 64 G N 107.084 - 65 N HN 7.627 - 65 N HA 4.950 - 65 N C 175.175 - 65 N CA 52.659 - 65 N CB 39.852 - 65 N N 117.133 - 66 G HN 8.290 - 66 G HA2 3.533 - 66 G HA3 4.233 - 66 G C 173.876 - 66 G CA 45.564 - 66 G N 108.642 - 67 D HN 7.785 - 67 D HA 5.039 - 67 D C 174.553 - 67 D CA 53.659 - 67 D CB 42.579 - 67 D N 122.996 - 68 I HN 8.335 - 68 I HA 3.825 - 68 I C 174.368 - 68 I CA 61.135 - 68 I CB 37.393 - 68 I N 122.354 - 69 D HN 7.797 - 69 D HA 5.217 - 69 D C 176.372 - 69 D CA 50.859 - 69 D CB 43.353 - 69 D N 125.621 - 70 I HN 7.938 - 70 I HA 3.795 - 70 I C 176.663 - 70 I CA 65.703 - 70 I CB 38.313 - 70 I N 118.321 - 71 M HN 7.711 - 71 M HA 4.448 - 71 M C 178.559 - 71 M CA 57.345 - 71 M CB 30.914 - 71 M CG 32.746 - 71 M N 120.045 - 72 S HN 8.422 - 72 S HA 4.350 - 72 S C 178.974 - 72 S CA 60.796 - 72 S CB 62.718 - 72 S N 118.134 - 73 L HN 8.508 - 73 L HA 4.363 - 73 L C 177.532 - 73 L CA 58.052 - 73 L CB 42.012 - 73 L CG 27.701 - 73 L N 121.888 - 74 K HN 8.698 - 74 K HA 3.936 - 74 K C 179.009 - 74 K CA 59.940 - 74 K CB 33.282 - 74 K CG 25.049 - 74 K N 120.624 - 75 R HN 8.027 - 75 R HA 4.190 - 75 R C 179.386 - 75 R CA 59.355 - 75 R CB 30.417 - 75 R CG 28.154 - 75 R N 118.297 - 76 M HN 8.020 - 76 M HA 4.218 - 76 M C 177.795 - 76 M CA 57.636 - 76 M CB 32.023 - 76 M CG 31.105 - 76 M N 121.234 - 77 L HN 8.540 - 77 L HA 3.944 - 77 L C 179.746 - 77 L CA 58.455 - 77 L CB 38.646 - 77 L N 119.050 - 78 E HN 8.227 - 78 E HA 3.906 - 78 E C 180.679 - 78 E CA 59.923 - 78 E CB 29.247 - 78 E CG 37.005 - 78 E N 119.952 - 79 K HN 7.873 - 79 K HA 4.100 - 79 K C 178.668 - 79 K CA 59.696 - 79 K CB 31.867 - 79 K CG 25.157 - 79 K N 123.720 - 80 L HN 7.756 - 80 L HA 4.295 - 80 L C 176.910 - 80 L CA 55.094 - 80 L CB 42.432 - 80 L CG 26.265 - 80 L N 118.122 - 81 G HN 7.765 - 81 G HA2 3.804 - 81 G HA3 4.130 - 81 G C 174.300 - 81 G CA 45.698 - 81 G N 108.188 - 82 V HN 8.143 - 82 V HA 4.537 - 82 V CA 58.711 - 82 V CB 32.386 - 82 V N 119.880 - 83 P HA 4.474 - 83 P C 177.542 - 83 P CA 62.812 - 83 P CB 32.370 - 83 P CG 27.391 - 84 K HN 7.988 - 84 K HA 4.960 - 84 K C 176.350 - 84 K CA 53.176 - 84 K CB 36.968 - 84 K CG 24.773 - 84 K N 121.887 - 85 T HN 8.944 - 85 T HA 4.489 - 85 T C 175.081 - 85 T CA 61.013 - 85 T CB 71.072 - 85 T N 113.241 - 86 H HN 8.959 - 86 H HA 4.233 - 86 H C 177.258 - 86 H CA 61.312 - 86 H CB 30.821 - 86 H N 121.769 - 87 L HN 8.155 - 87 L HA 4.050 - 87 L C 180.121 - 87 L CA 58.240 - 87 L CB 41.908 - 87 L N 117.853 - 88 E HN 7.586 - 88 E HA 3.991 - 88 E C 179.692 - 88 E CA 59.289 - 88 E CB 30.748 - 88 E CG 37.435 - 88 E N 120.019 - 89 L HN 8.687 - 89 L HA 3.947 - 89 L C 178.496 - 89 L CA 58.416 - 89 L CB 41.939 - 89 L N 121.859 - 90 K HN 8.075 - 90 K HA 3.929 - 90 K C 179.965 - 90 K CA 59.938 - 90 K CB 31.999 - 90 K CG 25.295 - 90 K N 119.114 - 91 K HN 7.622 - 91 K HA 4.130 - 91 K C 179.332 - 91 K CA 59.212 - 91 K CB 32.137 - 91 K CG 25.081 - 91 K N 121.649 - 92 L HN 8.074 - 92 L HA 4.179 - 92 L C 179.916 - 92 L CA 58.462 - 92 L CB 42.257 - 92 L N 121.465 - 93 I HN 8.185 - 93 I HA 3.575 - 93 I C 178.320 - 93 I CA 65.709 - 93 I CB 37.725 - 93 I N 119.199 - 94 G HN 8.217 - 94 G HA2 3.905 - 94 G C 175.217 - 94 G CA 46.746 - 94 G N 108.778 - 95 E HN 7.314 - 95 E HA 4.232 - 95 E C 177.036 - 95 E CA 58.013 - 95 E CB 30.942 - 95 E CG 36.989 - 95 E N 118.018 - 96 V HN 7.308 - 96 V HA 3.984 - 96 V C 175.951 - 96 V CA 62.530 - 96 V CB 33.885 - 96 V N 115.884 - 97 S HN 8.124 - 97 S HA 4.626 - 97 S C 175.961 - 97 S CA 58.463 - 97 S CB 65.137 - 97 S N 114.341 - 98 S HN 8.481 - 98 S HA 4.648 - 98 S C 175.203 - 98 S CA 58.537 - 98 S CB 63.376 - 98 S N 121.173 - 99 G HN 8.487 - 99 G HA2 3.884 - 99 G HA3 4.383 - 99 G C 174.334 - 99 G CA 45.055 - 99 G N 113.242 - 103 T HN 7.490 - 103 T HA 5.406 - 103 T C 173.710 - 103 T CA 59.293 - 103 T CB 72.966 - 103 T N 108.720 - 104 F HN 8.648 - 104 F HA 5.269 - 104 F C 171.723 - 104 F CA 56.608 - 104 F CB 41.884 - 104 F N 115.908 - 105 S HN 8.580 - 105 S HA 5.336 - 105 S C 175.656 - 105 S CA 56.409 - 105 S CB 68.029 - 105 S N 117.198 - 106 Y HN 9.132 - 106 Y HA 4.307 - 106 Y CA 61.923 - 106 Y CB 36.008 - 106 Y N 122.026 - 107 P HA 3.921 - 107 P C 178.191 - 107 P CA 66.681 - 107 P CB 30.833 - 107 P CG 29.018 - 108 D HN 7.348 - 108 D HA 4.393 - 108 D C 179.004 - 108 D CA 57.524 - 108 D CB 40.739 - 108 D N 116.978 - 109 F HN 8.750 - 109 F HA 3.891 - 109 F C 176.621 - 109 F CA 61.472 - 109 F CB 39.822 - 109 F N 125.132 - 110 L HN 8.570 - 110 L HA 3.167 - 110 L C 178.761 - 110 L CA 57.463 - 110 L CB 42.336 - 110 L N 120.180 - 111 R HN 8.252 - 111 R HA 3.863 - 111 R C 179.676 - 111 R CA 60.716 - 111 R CB 30.231 - 111 R N 118.041 - 112 M HN 7.560 - 112 M HA 4.076 - 112 M C 178.444 - 112 M CA 58.120 - 112 M CB 31.941 - 112 M CG 31.140 - 112 M N 118.965 - 113 M HN 8.147 - 113 M HA 3.855 - 113 M C 178.525 - 113 M CA 56.397 - 113 M CB 29.938 - 113 M CG 31.533 - 113 M N 119.143 - 114 L HN 8.356 - 114 L HA 4.321 - 114 L C 178.310 - 114 L CA 55.312 - 114 L CB 42.991 - 114 L N 117.840 - 119 A HN 7.576 - 119 A HA 4.448 - 119 A C 177.674 - 119 A CA 51.963 - 119 A CB 20.204 - 119 A N 126.218 - 120 I HN 9.558 - 120 I HA 3.755 - 120 I C 178.851 - 120 I CA 64.908 - 120 I CB 36.846 - 120 I N 126.423 - 121 L HN 9.089 - 121 L HA 4.083 - 121 L C 177.234 - 121 L CA 57.649 - 121 L CB 41.500 - 121 L N 118.573 - 122 K HN 6.557 - 122 K HA 3.733 - 122 K C 177.137 - 122 K CA 60.121 - 122 K CB 33.411 - 122 K CG 25.361 - 122 K N 117.923 - 123 M HN 7.611 - 123 M HA 4.223 - 123 M C 179.155 - 123 M CA 58.333 - 123 M CB 31.833 - 123 M CG 32.037 - 123 M N 116.994 - 124 I HN 7.971 - 124 I HA 3.782 - 124 I C 177.857 - 124 I CA 65.089 - 124 I CB 38.814 - 124 I N 120.031 - 125 L HN 7.958 - 125 L HA 4.238 - 125 L C 178.445 - 125 L CA 56.773 - 125 L CB 41.699 - 125 L N 117.305 - 127 Y HN 7.794 - 127 Y HA 4.516 - 127 Y C 176.574 - 127 Y CA 59.329 - 127 Y CB 38.258 - 127 Y N 120.995 - 128 E HN 8.139 - 128 E CA 56.985 - 128 E CB 30.020 - 128 E N 122.656 - 130 K HN 8.195 - 130 K HA 4.275 - 130 K C 177.134 - 130 K CA 56.893 - 130 K CB 32.630 - 130 K CG 24.738 - 130 K N 122.661 - 131 A HN 8.163 - 131 A HA 4.280 - 131 A C 178.335 - 131 A CA 53.174 - 131 A CB 18.785 - 131 A N 124.848 - 132 R HN 8.079 - 132 R HA 4.317 - 132 R C 176.737 - 132 R CA 56.527 - 132 R CB 30.720 - 132 R CG 27.032 - 132 R N 120.313 - 133 E HN 8.203 - 133 E HA 4.279 - 133 E C 177.320 - 133 E CA 57.077 - 133 E CB 30.122 - 133 E CG 36.296 - 133 E N 122.428 - 134 K HN 8.186 - 134 K HA 4.315 - 134 K C 176.637 - 134 K CA 56.626 - 134 K CB 32.965 - 134 K N 122.362 - 135 E HN 8.250 - 135 E HA 4.308 - 135 E C 176.232 - 135 E CA 56.261 - 135 E CB 30.297 - 135 E CG 36.218 - 135 E N 122.299 - 136 K HN 8.299 - 136 K HA 4.645 - 136 K CA 54.356 - 136 K CB 32.096 - 136 K N 124.635 - 137 P HA 4.584 - 137 P C 177.265 - 137 P CA 63.211 - 137 P CB 32.114 - 137 P CG 27.364 - 138 T HN 8.314 - 138 T C 174.857 - 138 T CA 61.692 - 138 T CB 69.916 - 138 T N 115.222 - 139 G HN 8.179 - 139 G CA 44.459 - 139 G N 112.096 - 141 P HA 4.473 - 141 P C 176.664 - 141 P CA 62.925 - 141 P CB 32.016 - 141 P CG 27.332 - 142 A HN 8.364 - 142 A HA 4.316 - 142 A C 177.738 - 142 A CA 52.385 - 142 A CB 19.235 - 142 A N 125.341 - 143 K HN 8.271 - 143 K HA 4.326 - 143 K C 176.367 - 143 K CA 56.313 - 143 K CB 33.161 - 143 K CG 24.689 - 143 K N 122.038 - 144 K HN 8.308 - 144 K HA 4.337 - 144 K C 176.113 - 144 K CA 56.176 - 144 K CB 33.287 - 144 K CG 24.828 - 144 K N 124.394 - 145 A HN 8.396 - 145 A HA 4.390 - 145 A C 177.704 - 145 A CA 52.420 - 145 A CB 19.181 - 145 A N 127.089 - 146 I HN 8.159 - 146 I HA 4.221 - 146 I C 176.298 - 146 I CA 61.331 - 146 I CB 38.734 - 146 I N 121.093 - 147 S HN 8.263 - 147 S HA 4.491 - 147 S C 174.227 - 147 S CA 58.179 - 147 S CB 63.776 - 147 S N 119.878 - 148 E HN 8.367 - 148 E HA 4.373 - 148 E C 175.936 - 148 E CA 56.332 - 148 E CB 30.419 - 148 E CG 36.360 - 148 E N 123.904 - 149 L HN 8.167 - 149 L HA 4.668 - 149 L CA 52.921 - 149 L CB 41.557 - 149 L N 125.715 - -S2 -2 0.272652254825 P -3 0.287300617059 L -4 0.306567343301 E -5 0.252072755236 S -6 0.209054027389 Q -7 0.273486268954 T -8 0.371261647473 R -9 0.503286819933 D -10 0.348616969535 L -11 0.259077244382 Q -12 0.195630969304 G -13 0.216649043726 G -14 0.225618555116 K -15 0.259042242578 A -16 0.32592791544 F -17 0.445364941499 G -18 0.562461409178 L -19 0.674063901706 L -23 0.865898381328 Q -24 0.883621143869 E -25 0.888169518267 E -26 0.892631187754 R -27 0.897444843983 L -28 0.902183353025 D -29 0.892684751959 E -30 0.879383482168 I -31 0.87175190137 N -32 0.875589806506 K -33 0.876136777676 Q -34 0.863064494931 F -35 0.831535459245 L -36 0.80585844089 D -37 0.793290113749 D -38 0.80262821246 P -39 0.816542428615 K -40 0.803465157342 Y -41 0.768317859605 S -42 0.73847957276 S -43 0.746491735879 D -44 0.791175237489 E -45 0.841677086859 D -46 0.88212493963 L -47 0.893636728662 P -48 0.896977648097 S -49 0.893734784543 K -50 0.891427512249 L -51 0.882561914871 E -52 0.862425984157 G -53 0.854319579729 F -54 0.855138446535 K -55 0.874134112414 E -56 0.875961451786 K -57 0.87634159826 Y -58 0.847959090869 M -59 0.818739363436 E -60 0.778314886763 F -61 0.771928521203 D -62 0.766479206522 L -63 0.764717529638 N -64 0.716280587235 G -65 0.700031107742 N -66 0.698803051084 G -67 0.7559580878 D -68 0.801235796035 I -69 0.845632696543 D -70 0.85623088774 I -71 0.848905130067 M -72 0.843782705811 S -73 0.840275022913 L -74 0.85208038186 K -75 0.860944252818 R -76 0.876262816538 M -77 0.88955993238 L -78 0.886841779198 E -79 0.83621608504 K -80 0.763354997623 L -81 0.69517096361 G -82 0.704526212362 V -83 0.729987770953 P -84 0.809873166082 K -85 0.84069994194 T -86 0.894287347892 H -87 0.897242709559 L -88 0.901210935203 E -89 0.889697820803 L -90 0.887157672968 K -91 0.881998981158 K -92 0.872520004829 L -93 0.857248042453 I -94 0.81302781974 G -95 0.776513366955 E -96 0.71298337699 V -97 0.665035635429 S -98 0.612587179283 S -99 0.62865691852 G -103 0.914496826783 T -104 0.919555340052 F -105 0.914334736071 S -106 0.913446628979 Y -107 0.909375907468 P -108 0.911994290886 D -109 0.909501953304 F -110 0.908953028482 L -111 0.901380526907 R -112 0.87068423625 M -113 0.803467542073 M -114 0.673977062649 L -119 0.778464262859 A -120 0.858963591712 I -121 0.879035907552 L -122 0.890291878376 K -123 0.879342657484 M -124 0.857606969794 I -125 0.804240068862 L -127 0.634117484952 Y -128 0.548438747226 E -130 0.416134519154 K -131 0.416995213873 A -132 0.393605257474 R -133 0.43188625486 E -134 0.399947682631 K -135 0.433497743854 E -136 0.424494456718 K -137 0.447251258716 P -138 0.445515674479 T -139 0.463731998764 G -141 0.352935278905 P -142 0.262467116428 A -143 0.238502996733 K -144 0.234724867915 K -145 0.251652023384 A -146 0.238448364279 I -147 0.19472496746 S -148 0.148253025085 E -149 0.114406126076 L - -pH -7.00 diff --git a/train_model/shifts/6983.tab b/train_model/shifts/6983.tab deleted file mode 100644 index 8f26fe1..0000000 --- a/train_model/shifts/6983.tab +++ /dev/null @@ -1,1022 +0,0 @@ -REMARK SHIFT outlier: 125 G N, SPARTA prediction error 19.665 ppm -REMARK SHIFT outlier: 183 S CA, SPARTA prediction error -8.517 ppm -REMARK SHIFT outlier: 126 A H, SPARTA prediction error 6.88076 ppm - -DATA SEQUENCE MDTLAPESTR QNLRSQRLNL LTNEPHQRLE SLVKSKEPFA SRDNFARFVA -DATA SEQUENCE AQYLFQHDLE PLYRNEALAR LFPGLASRAR DDAARADLAD LGHPVPEGDQ -DATA SEQUENCE SVREADLSLA EALGWLFVSE GSKLGAAFLF KKAAALELDE NFGARHLAEP -DATA SEQUENCE EGGRAQGWKS FVAILDGIEL NEEEERLAAK GASDAFNRFG DLLERTFA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 12 N C 174.920 - 12 N HN 8.370 - 12 N CA 53.110 - 12 N CB 38.730 - 12 N N 119.320 - 13 L C 177.520 - 13 L HN 7.960 - 13 L CA 54.340 - 13 L CB 42.590 - 13 L N 121.290 - 14 R C 178.220 - 14 R HN 8.830 - 14 R CA 60.970 - 14 R CB 28.640 - 14 R N 128.010 - 15 S C 177.000 - 15 S HN 11.550 - 15 S CA 60.460 - 15 S CB 61.490 - 15 S N 117.660 - 16 Q C 178.740 - 16 Q HN 6.760 - 16 Q CA 58.320 - 16 Q CB 28.360 - 16 Q N 121.960 - 17 R C 179.920 - 17 R HN 8.110 - 17 R CA 60.340 - 17 R CB 30.140 - 17 R N 121.530 - 18 L C 179.520 - 18 L HN 8.880 - 18 L CA 57.880 - 18 L CB 40.360 - 18 L N 118.860 - 19 N C 177.540 - 19 N HN 8.160 - 19 N CA 57.010 - 19 N CB 39.210 - 19 N N 120.870 - 20 L C 180.810 - 20 L HN 8.100 - 20 L CA 58.610 - 20 L CB 41.780 - 20 L N 119.820 - 21 L C 179.010 - 21 L HN 8.320 - 21 L CA 57.820 - 21 L CB 42.820 - 21 L N 119.350 - 22 T C 175.640 - 22 T HN 8.080 - 22 T CA 62.510 - 22 T CB 69.970 - 22 T N 105.930 - 23 N C 178.400 - 23 N HN 8.240 - 23 N CA 59.610 - 23 N CB 40.260 - 23 N N 124.290 - 24 E C 177.430 - 24 E HN 9.860 - 24 E N 120.000 - 25 P C 179.930 - 25 P CA 66.790 - 25 P CB 30.410 - 27 Q C 180.920 - 27 Q HN 10.880 - 27 Q CA 61.280 - 27 Q CB 29.720 - 27 Q N 123.450 - 28 R C 179.660 - 28 R HN 9.160 - 28 R CA 59.910 - 28 R CB 30.370 - 28 R N 120.790 - 29 L C 177.870 - 29 L HN 9.100 - 29 L CA 56.820 - 29 L CB 40.300 - 29 L N 123.080 - 30 E C 178.450 - 30 E HN 9.740 - 30 E CA 60.040 - 30 E CB 28.320 - 30 E N 121.210 - 31 S C 176.650 - 31 S HN 7.670 - 31 S CA 61.570 - 31 S CB 62.800 - 31 S N 113.480 - 32 L C 180.010 - 32 L HN 7.930 - 32 L CA 56.360 - 32 L CB 42.110 - 32 L N 125.080 - 33 V C 177.250 - 33 V HN 8.450 - 33 V CA 67.100 - 33 V CB 30.630 - 33 V N 118.890 - 34 K C 180.520 - 34 K HN 7.420 - 34 K CA 59.970 - 34 K CB 31.610 - 34 K N 116.600 - 35 S C 174.750 - 35 S HN 7.780 - 35 S CA 61.060 - 35 S CB 62.910 - 35 S N 115.340 - 36 K C 175.120 - 36 K HN 7.020 - 36 K CA 54.090 - 36 K CB 29.760 - 36 K N 119.360 - 37 E C 179.020 - 37 E HN 7.450 - 37 E N 110.960 - 38 P C 173.570 - 38 P CA 64.880 - 38 P CB 31.600 - 39 F C 175.840 - 39 F HN 7.870 - 39 F CA 57.440 - 39 F CB 37.830 - 39 F N 108.360 - 40 A C 177.860 - 40 A HN 7.760 - 40 A CA 54.440 - 40 A CB 19.640 - 40 A N 120.810 - 41 S C 174.320 - 41 S HN 7.440 - 41 S N 104.510 - 42 R C 177.340 - 42 R CA 61.110 - 42 R CB 30.310 - 43 D C 178.130 - 43 D HN 8.190 - 43 D CA 57.590 - 43 D CB 40.830 - 43 D N 118.060 - 44 N C 177.440 - 44 N HN 7.980 - 44 N CA 55.910 - 44 N CB 37.000 - 44 N N 120.850 - 45 F C 178.400 - 45 F HN 8.570 - 45 F CA 63.270 - 45 F CB 39.060 - 45 F N 123.850 - 46 A C 178.910 - 46 A HN 8.860 - 46 A CA 55.340 - 46 A CB 17.630 - 46 A N 120.700 - 47 R C 178.700 - 47 R HN 7.040 - 47 R CA 59.470 - 47 R CB 27.500 - 47 R N 116.630 - 48 F C 176.670 - 48 F HN 7.560 - 48 F CA 59.900 - 48 F CB 38.730 - 48 F N 123.610 - 49 V C 177.650 - 49 V HN 8.870 - 49 V CA 66.590 - 49 V CB 30.350 - 49 V N 120.940 - 50 A C 178.380 - 50 A HN 8.460 - 50 A CA 56.050 - 50 A CB 17.100 - 50 A N 122.020 - 51 A C 178.350 - 51 A HN 7.090 - 51 A CA 55.790 - 51 A CB 16.410 - 51 A N 121.070 - 52 Q C 179.720 - 52 Q HN 7.900 - 52 Q CA 59.510 - 52 Q CB 28.920 - 52 Q N 116.340 - 53 Y C 176.050 - 53 Y HN 9.470 - 53 Y CA 62.190 - 53 Y CB 37.650 - 53 Y N 119.110 - 54 L C 178.870 - 54 L HN 8.290 - 54 L CA 58.190 - 54 L CB 42.430 - 54 L N 120.050 - 55 F C 177.170 - 55 F HN 8.440 - 55 F CA 60.230 - 55 F CB 39.550 - 55 F N 122.020 - 56 Q C 178.810 - 56 Q HN 8.380 - 56 Q CA 58.070 - 56 Q CB 27.200 - 56 Q N 114.810 - 57 H C 178.010 - 57 H HN 9.080 - 57 H CA 59.250 - 57 H CB 28.150 - 57 H N 121.850 - 58 D C 175.570 - 58 D HN 7.860 - 58 D CA 57.730 - 58 D CB 40.270 - 58 D N 122.280 - 59 L C 177.940 - 59 L HN 6.670 - 59 L CA 54.090 - 59 L CB 42.620 - 59 L N 112.770 - 60 E C 174.090 - 60 E HN 7.460 - 60 E N 124.770 - 61 P C 178.370 - 61 P CA 65.120 - 61 P CB 30.860 - 62 L C 178.130 - 62 L HN 7.570 - 62 L CA 57.160 - 62 L CB 40.750 - 62 L N 116.030 - 63 Y C 176.800 - 63 Y HN 7.760 - 63 Y CA 62.950 - 63 Y CB 38.830 - 63 Y N 115.090 - 64 R C 175.750 - 64 R HN 7.320 - 64 R CA 55.540 - 64 R CB 29.720 - 64 R N 111.620 - 65 N C 176.260 - 65 N HN 7.200 - 65 N CA 55.090 - 65 N CB 40.510 - 65 N N 122.720 - 66 E C 177.830 - 66 E HN 9.090 - 66 E CA 59.970 - 66 E CB 29.730 - 66 E N 128.310 - 67 A C 181.770 - 67 A HN 7.890 - 67 A CA 55.420 - 67 A CB 17.830 - 67 A N 122.400 - 68 L C 179.160 - 68 L HN 8.400 - 68 L CA 57.900 - 68 L CB 41.670 - 68 L N 119.110 - 69 A C 179.120 - 69 A HN 8.360 - 69 A CA 54.350 - 69 A CB 18.060 - 69 A N 122.350 - 70 R C 177.480 - 70 R HN 7.250 - 70 R CA 58.290 - 70 R CB 30.290 - 70 R N 114.680 - 71 L C 175.250 - 71 L HN 7.070 - 71 L CA 56.050 - 71 L CB 43.790 - 71 L N 118.370 - 72 F C 171.930 - 72 F HN 7.950 - 72 F N 115.720 - 73 P C 178.310 - 73 P CA 58.640 - 73 P CB 29.010 - 74 G C 176.420 - 74 G HN 9.010 - 74 G CA 46.130 - 74 G N 115.930 - 75 L C 178.130 - 75 L HN 8.000 - 75 L CA 59.210 - 75 L CB 41.560 - 75 L N 123.210 - 76 A C 180.780 - 76 A HN 8.820 - 76 A CA 55.810 - 76 A CB 17.880 - 76 A N 117.600 - 77 S C 175.020 - 77 S HN 7.920 - 77 S CA 60.110 - 77 S CB 63.610 - 77 S N 111.650 - 78 R C 176.410 - 78 R HN 8.180 - 78 R CA 56.800 - 78 R CB 30.270 - 78 R N 120.020 - 79 A C 178.130 - 79 A HN 6.730 - 79 A CA 56.480 - 79 A CB 19.190 - 79 A N 123.010 - 80 R C 175.760 - 80 R HN 7.690 - 80 R CA 55.730 - 80 R CB 32.820 - 80 R N 117.170 - 81 D C 177.050 - 81 D HN 8.960 - 81 D CA 58.490 - 81 D CB 38.620 - 81 D N 120.720 - 82 D C 179.160 - 82 D HN 8.290 - 82 D CA 57.760 - 82 D CB 40.090 - 82 D N 120.050 - 83 A C 178.050 - 83 A HN 8.210 - 83 A CA 55.330 - 83 A CB 17.840 - 83 A N 123.900 - 84 A C 178.440 - 84 A HN 8.190 - 84 A CA 55.240 - 84 A CB 17.230 - 84 A N 117.300 - 85 R C 178.860 - 85 R HN 8.420 - 85 R CA 60.210 - 85 R CB 29.630 - 85 R N 118.360 - 86 A C 179.980 - 86 A HN 8.000 - 86 A CA 55.430 - 86 A CB 17.210 - 86 A N 123.210 - 87 D C 178.950 - 87 D HN 8.430 - 87 D CA 58.540 - 87 D CB 41.250 - 87 D N 122.250 - 88 L C 178.770 - 88 L HN 7.910 - 88 L CA 58.700 - 88 L CB 40.380 - 88 L N 119.110 - 89 A C 182.380 - 89 A HN 7.520 - 89 A CA 55.060 - 89 A CB 17.450 - 89 A N 120.750 - 90 D C 177.520 - 90 D HN 8.290 - 90 D CA 57.520 - 90 D CB 40.090 - 90 D N 121.490 - 91 L C 176.880 - 91 L HN 7.570 - 91 L CA 54.930 - 91 L CB 42.450 - 91 L N 116.030 - 92 G C 174.050 - 92 G HN 8.050 - 92 G CA 46.210 - 92 G N 109.250 - 93 H N 122.710 - 93 H HN 8.200 - 94 P C 177.010 - 94 P CA 62.350 - 94 P CB 32.780 - 95 V C 178.220 - 95 V HN 8.890 - 95 V N 124.250 - 96 P C 175.430 - 96 P CA 62.200 - 96 P CB 31.990 - 97 E C 176.940 - 97 E HN 8.420 - 97 E CA 56.560 - 97 E CB 30.380 - 97 E N 119.820 - 98 G C 173.290 - 98 G HN 8.450 - 98 G CA 44.690 - 98 G N 111.120 - 99 D C 177.150 - 99 D HN 8.660 - 99 D CA 52.970 - 99 D CB 43.150 - 99 D N 119.950 - 100 Q C 176.630 - 100 Q HN 8.740 - 100 Q CA 55.090 - 100 Q CB 28.620 - 100 Q N 117.860 - 101 S C 175.320 - 101 S HN 8.800 - 101 S CA 62.210 - 101 S CB 63.330 - 101 S N 116.990 - 102 V C 178.230 - 102 V HN 8.260 - 102 V CA 64.230 - 102 V CB 32.140 - 102 V N 122.860 - 103 R C 177.990 - 103 R HN 8.270 - 103 R CA 58.980 - 103 R CB 31.120 - 103 R N 121.450 - 104 E C 176.030 - 104 E HN 7.750 - 104 E CA 55.500 - 104 E CB 28.890 - 104 E N 114.310 - 105 A C 177.010 - 105 A HN 7.150 - 105 A CA 52.880 - 105 A CB 18.540 - 105 A N 122.780 - 106 D C 175.390 - 106 D HN 8.350 - 106 D CA 53.330 - 106 D CB 39.510 - 106 D N 120.710 - 107 L C 177.690 - 107 L HN 7.690 - 107 L CA 55.110 - 107 L CB 43.050 - 107 L N 121.450 - 108 S C 173.980 - 108 S HN 8.460 - 108 S CA 58.300 - 108 S CB 65.140 - 108 S N 118.910 - 109 L C 178.300 - 109 L HN 8.510 - 109 L CA 59.460 - 109 L CB 41.410 - 109 L N 123.130 - 110 A C 178.610 - 110 A HN 8.260 - 110 A CA 55.740 - 110 A CB 19.950 - 110 A N 116.930 - 111 E C 179.880 - 111 E HN 7.370 - 111 E CA 59.430 - 111 E CB 31.140 - 111 E N 115.510 - 112 A C 179.320 - 112 A HN 8.580 - 112 A CA 55.380 - 112 A CB 19.130 - 112 A N 120.830 - 113 L C 179.080 - 113 L HN 8.040 - 113 L CA 58.310 - 113 L CB 41.470 - 113 L N 115.680 - 114 G C 175.330 - 114 G HN 7.550 - 114 G CA 47.850 - 114 G N 104.140 - 115 W C 178.600 - 115 W HN 7.380 - 115 W CA 62.030 - 115 W CB 27.940 - 115 W N 121.400 - 116 L C 177.990 - 116 L HN 8.290 - 116 L CA 57.670 - 116 L CB 42.020 - 116 L N 117.200 - 117 F C 175.300 - 117 F HN 8.370 - 117 F CA 62.210 - 117 F CB 38.710 - 117 F N 119.390 - 118 V C 176.040 - 118 V HN 6.760 - 118 V CA 64.400 - 118 V CB 29.760 - 118 V N 117.660 - 119 S C 179.100 - 119 S HN 7.390 - 119 S CA 61.120 - 119 S CB 63.360 - 119 S N 111.170 - 120 E C 179.340 - 120 E HN 8.710 - 120 E CA 58.600 - 120 E CB 28.030 - 120 E N 116.940 - 121 G N 111.690 - 121 G HN 7.350 - 123 K N 130.050 - 123 K HN 10.180 - 124 L N 120.600 - 124 L HN 9.500 - 126 A CA 59.150 - 126 A CB 22.010 - 126 A N 126.900 - 127 A CA 55.320 - 127 A HN 8.610 - 127 A CB 17.890 - 127 A N 119.820 - 128 F N 117.290 - 128 F HN 8.200 - 129 L C 178.290 - 129 L HN 8.140 - 129 L CA 58.250 - 129 L CB 44.310 - 129 L N 119.980 - 130 F C 177.540 - 130 F HN 9.860 - 130 F CA 62.700 - 130 F CB 39.300 - 130 F N 119.760 - 131 K C 179.990 - 131 K HN 7.120 - 131 K CA 59.080 - 131 K CB 32.320 - 131 K N 116.780 - 132 K C 178.770 - 132 K HN 7.330 - 132 K CA 59.830 - 132 K CB 30.590 - 132 K N 119.690 - 133 A C 178.510 - 133 A HN 8.060 - 133 A CA 54.380 - 133 A CB 16.840 - 133 A N 122.090 - 134 A C 181.400 - 134 A HN 7.230 - 134 A CA 54.840 - 134 A CB 17.710 - 134 A N 120.710 - 135 A C 178.860 - 135 A HN 7.460 - 135 A CA 54.440 - 135 A CB 18.520 - 135 A N 121.100 - 136 L C 175.310 - 136 L HN 7.430 - 136 L CA 53.700 - 136 L CB 42.290 - 136 L N 116.770 - 137 E C 173.690 - 137 E HN 8.150 - 137 E CA 57.490 - 137 E CB 26.430 - 137 E N 115.250 - 138 L C 176.280 - 138 L HN 6.850 - 138 L CA 53.000 - 138 L CB 42.450 - 138 L N 116.370 - 139 D C 175.670 - 139 D HN 9.340 - 139 D CA 54.320 - 139 D CB 40.820 - 139 D N 121.540 - 140 E C 174.760 - 140 E HN 10.580 - 140 E CA 58.730 - 140 E CB 28.510 - 140 E N 116.820 - 141 N C 174.560 - 141 N HN 8.860 - 141 N CA 53.060 - 141 N CB 41.130 - 141 N N 116.760 - 142 F C 175.170 - 142 F HN 7.890 - 142 F CA 58.520 - 142 F CB 40.420 - 142 F N 122.400 - 143 G C 170.910 - 143 G HN 9.720 - 143 G CA 47.670 - 143 G N 119.090 - 144 A C 179.120 - 144 A HN 7.530 - 144 A CA 51.020 - 144 A CB 18.620 - 144 A N 118.840 - 145 R C 183.780 - 145 R HN 11.140 - 145 R CA 60.380 - 145 R CB 31.480 - 145 R N 125.240 - 146 H C 174.750 - 146 H HN 11.220 - 146 H CA 59.540 - 146 H CB 27.470 - 146 H N 116.090 - 147 L C 175.870 - 147 L HN 7.700 - 147 L CA 54.350 - 147 L CB 44.610 - 147 L N 120.350 - 148 A C 176.880 - 148 A HN 7.590 - 148 A CA 52.170 - 148 A CB 20.560 - 148 A N 123.050 - 149 E N 122.340 - 149 E HN 8.390 - 156 Q C 179.190 - 156 Q HN 9.140 - 156 Q CA 59.320 - 156 Q CB 27.510 - 156 Q N 119.100 - 157 G C 177.110 - 157 G HN 7.880 - 157 G CA 47.270 - 157 G N 107.350 - 158 W C 176.770 - 158 W HN 7.760 - 158 W CA 58.630 - 158 W CB 30.680 - 158 W N 125.410 - 159 K C 179.630 - 159 K HN 8.440 - 159 K CA 59.800 - 159 K CB 32.280 - 159 K N 118.370 - 160 S C 176.460 - 160 S HN 8.260 - 160 S CA 61.020 - 160 S CB 62.770 - 160 S N 112.720 - 161 F C 176.570 - 161 F HN 7.280 - 161 F CA 61.990 - 161 F CB 39.330 - 161 F N 124.060 - 162 V C 176.440 - 162 V HN 8.360 - 162 V CA 65.900 - 162 V CB 30.720 - 162 V N 117.450 - 163 A C 181.090 - 163 A HN 7.640 - 163 A CA 54.940 - 163 A CB 17.890 - 163 A N 119.740 - 164 I C 178.870 - 164 I HN 6.800 - 164 I CA 63.900 - 164 I CB 37.210 - 164 I N 116.980 - 165 L C 178.310 - 165 L HN 7.960 - 165 L CA 58.450 - 165 L CB 42.200 - 165 L N 121.290 - 166 D C 178.240 - 166 D HN 8.680 - 166 D CA 56.880 - 166 D CB 40.060 - 166 D N 116.610 - 167 G C 174.460 - 167 G HN 7.500 - 167 G CA 45.070 - 167 G N 106.450 - 168 I C 176.040 - 168 I HN 6.830 - 168 I CA 62.490 - 168 I CB 39.040 - 168 I N 121.070 - 169 E C 174.530 - 169 E HN 8.710 - 169 E CA 55.920 - 169 E CB 29.620 - 169 E N 129.500 - 170 L C 177.110 - 170 L HN 7.890 - 170 L CA 53.100 - 170 L CB 44.140 - 170 L N 124.800 - 171 N C 175.330 - 171 N HN 9.490 - 171 N CA 51.490 - 171 N CB 38.140 - 171 N N 121.350 - 172 E C 179.100 - 172 E HN 8.460 - 172 E CA 60.760 - 172 E CB 29.550 - 172 E N 116.910 - 173 E C 179.230 - 173 E HN 8.090 - 173 E CA 59.310 - 173 E CB 29.000 - 173 E N 121.000 - 174 E C 178.690 - 174 E HN 8.580 - 174 E CA 59.010 - 174 E CB 31.180 - 174 E N 120.420 - 175 E C 180.590 - 175 E HN 8.650 - 175 E CA 59.160 - 175 E CB 29.050 - 175 E N 119.490 - 176 R C 179.770 - 176 R HN 7.450 - 176 R CA 59.830 - 176 R CB 29.850 - 176 R N 118.980 - 177 L C 178.500 - 177 L HN 8.030 - 177 L CA 57.840 - 177 L CB 40.130 - 177 L N 122.520 - 178 A C 179.320 - 178 A HN 8.190 - 178 A CA 55.660 - 178 A CB 16.370 - 178 A N 123.620 - 179 A C 179.660 - 179 A HN 7.210 - 179 A CA 54.810 - 179 A CB 18.060 - 179 A N 118.390 - 180 K C 178.070 - 180 K HN 8.110 - 180 K CA 59.610 - 180 K CB 32.950 - 180 K N 121.530 - 181 G C 173.640 - 181 G HN 8.770 - 181 G CA 47.220 - 181 G N 106.570 - 182 A C 178.950 - 182 A HN 7.490 - 182 A CA 54.200 - 182 A CB 17.510 - 182 A N 121.050 - 183 S C 177.460 - 183 S HN 7.760 - 183 S CB 62.920 - 183 S N 112.490 - 184 D C 178.460 - 184 D HN 9.150 - 184 D CA 56.990 - 184 D CB 39.250 - 184 D N 122.410 - 185 A C 179.120 - 185 A HN 7.550 - 185 A CA 54.500 - 185 A CB 17.830 - 185 A N 125.460 - 186 F C 178.800 - 186 F HN 7.090 - 186 F CA 63.890 - 186 F CB 39.380 - 186 F N 114.950 - 187 N C 177.460 - 187 N HN 7.550 - 187 N CA 55.880 - 187 N CB 37.620 - 187 N N 117.290 - 188 R C 177.260 - 188 R HN 8.450 - 188 R CA 57.620 - 188 R CB 30.670 - 188 R N 121.400 - 189 F C 177.260 - 189 F HN 7.910 - 189 F CA 62.640 - 189 F CB 38.030 - 189 F N 119.110 - 190 G C 175.130 - 190 G HN 7.550 - 190 G CA 47.720 - 190 G N 102.640 - 191 D C 179.720 - 191 D HN 7.630 - 191 D CA 57.440 - 191 D CB 40.480 - 191 D N 121.630 - 192 L C 178.070 - 192 L HN 8.160 - 192 L CA 57.900 - 192 L CB 41.750 - 192 L N 120.870 - 193 L C 178.560 - 193 L HN 8.130 - 193 L CA 57.130 - 193 L CB 42.430 - 193 L N 119.220 - 194 E C 179.690 - 194 E HN 7.640 - 194 E CA 58.560 - 194 E CB 28.840 - 194 E N 115.140 - 195 R C 179.880 - 195 R HN 7.690 - 195 R CA 59.330 - 195 R CB 30.250 - 195 R N 118.100 - 196 T C 177.420 - 196 T HN 8.730 - 196 T CA 65.100 - 196 T CB 67.970 - 196 T N 110.790 - 197 F C 174.160 - 197 F HN 7.710 - 197 F CA 60.330 - 197 F CB 38.420 - 197 F N 119.960 - -S2 -12 0.636503553597 N -13 0.707026200992 L -14 0.876824689075 R -15 0.919739656991 S -16 0.925555629518 Q -17 0.920564308007 R -18 0.913548313743 L -19 0.903501969178 N -20 0.87913460922 L -21 0.872446121719 L -22 0.884209185417 T -23 0.919846448442 N -24 0.941325570849 E -25 0.950117045598 P -27 0.943881695091 Q -28 0.928326467052 R -29 0.911969235246 L -30 0.903297632354 E -31 0.896906372642 S -32 0.899735865177 L -33 0.901907325813 V -34 0.910494132621 K -35 0.912419166069 S -36 0.917979839451 K -37 0.915675619036 E -38 0.889646602184 P -39 0.85635042845 F -40 0.846226577087 A -41 0.870730094224 S -42 0.904710636898 R -43 0.924533133165 D -44 0.922853358397 N -45 0.923059692476 F -46 0.913267913569 A -47 0.911885714014 R -48 0.902055869853 F -49 0.90492716954 V -50 0.906713632457 A -51 0.91383823539 A -52 0.912918804435 Q -53 0.899733446624 Y -54 0.886682325402 L -55 0.886454710765 F -56 0.901666211906 Q -57 0.915503549086 H -58 0.905453820404 D -59 0.881272334908 L -60 0.858419632412 E -61 0.859974041537 P -62 0.868620915266 L -63 0.879483266087 Y -64 0.879813449637 R -65 0.890546785849 N -66 0.901446871949 E -67 0.901687611334 A -68 0.881908515476 L -69 0.861624629798 A -70 0.860128585581 R -71 0.878016458527 L -72 0.900400831896 F -73 0.909753548688 P -74 0.90687245543 G -75 0.892834434048 L -76 0.863441749985 A -77 0.830521264827 S -78 0.810999675546 R -79 0.832626774924 A -80 0.870242835225 R -81 0.907938666259 D -82 0.909550408216 D -83 0.896198192491 A -84 0.889934325303 A -85 0.900346111246 R -86 0.917900596486 A -87 0.930808374155 D -88 0.928828413669 L -89 0.922995354931 A -90 0.89221675014 D -91 0.814306923193 L -92 0.740622768652 G -93 0.732595228498 H -94 0.773868440251 P -95 0.825693621069 V -96 0.788822040955 P -97 0.75260282037 E -98 0.741003756131 G -99 0.776043852698 D -100 0.805403934729 Q -101 0.829503371553 S -102 0.823288005353 V -103 0.813444385231 R -104 0.75092028142 E -105 0.690802514033 A -106 0.617245709438 D -107 0.641499327575 L -108 0.701005823341 S -109 0.831441696537 L -110 0.881007517031 A -111 0.905350993744 E -112 0.894536684887 A -113 0.894927583551 L -114 0.894041889597 G -115 0.902119920105 W -116 0.891453593085 L -117 0.893344964159 F -118 0.8963353107 V -119 0.912976275619 S -120 0.916799789558 E -121 0.922188488517 G -123 0.947176375555 K -124 0.960608274277 L -126 0.935568524017 A -127 0.904537772055 A -128 0.894630624307 F -129 0.898357384608 L -130 0.918249891465 F -131 0.921896491647 K -132 0.918669388094 K -133 0.903096557556 A -134 0.89579018978 A -135 0.882971080431 A -136 0.88430485003 L -137 0.880186560506 E -138 0.884699073794 L -139 0.868814807126 D -140 0.845765420026 E -141 0.827131819732 N -142 0.831684807683 F -143 0.871799872825 G -144 0.910617825642 A -145 0.940623960329 R -146 0.917693775816 H -147 0.844972558811 L -148 0.746073010404 A -149 0.663689403069 E -156 0.904769739485 Q -157 0.891074317226 G -158 0.879571086244 W -159 0.888635155014 K -160 0.893526470186 S -161 0.900851046422 F -162 0.900313440818 V -163 0.903874231395 A -164 0.905465086324 I -165 0.89261193989 L -166 0.872251849776 D -167 0.805429652428 G -168 0.769833751158 I -169 0.748209614962 E -170 0.795380091045 L -171 0.841709950545 N -172 0.89243084168 E -173 0.908465142353 E -174 0.917280219972 E -175 0.91894912121 E -176 0.916909356532 R -177 0.906505777964 L -178 0.894231522198 A -179 0.87291204187 A -180 0.848371190024 K -181 0.842140021841 G -182 0.861722812267 A -183 0.893348266851 S -184 0.916216764213 D -185 0.920414441624 A -186 0.920097048878 F -187 0.905343271493 N -188 0.890438190835 R -189 0.895698300753 F -190 0.903994577196 G -191 0.90875539192 D -192 0.886983909654 L -193 0.883667529631 L -194 0.878885580681 E -195 0.887235183002 R -196 0.885162041817 T -197 0.89004870202 F - -pH -7.00 diff --git a/train_model/shifts/6984.tab b/train_model/shifts/6984.tab deleted file mode 100644 index 13b869a..0000000 --- a/train_model/shifts/6984.tab +++ /dev/null @@ -1,907 +0,0 @@ -REMARK 123 R HN 8.020 59.560 36.494 -REMARK 123 R HA 4.310 59.560 36.494 -REMARK 123 R C 176.000 59.560 36.494 -REMARK 123 R CA 56.300 59.560 36.494 -REMARK 123 R CB 30.700 59.560 36.494 -REMARK 123 R CG 27.100 59.560 36.494 -REMARK 123 R N 121.242 59.560 36.494 -REMARK 124 K HN 8.160 63.223 36.494 -REMARK 124 K HA 4.300 63.223 36.494 -REMARK 124 K C 176.100 63.223 36.494 -REMARK 124 K CA 56.300 63.223 36.494 -REMARK 124 K CB 32.900 63.223 36.494 -REMARK 124 K CG 24.700 63.223 36.494 -REMARK 124 K N 122.242 63.223 36.494 - -DATA SEQUENCE DYKTMAALAK AIEKNVLFSH LDDNERSDIF DAMFPVSFIA GETVIQQGDE -DATA SEQUENCE GDNFYVIDQG EMDVYVNNEW ATSVGEGGSF GELALIYGTP RAATVKAKTN -DATA SEQUENCE VKLWGIDRDS YRRILMGSTL RKRKMY - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 D HA 4.800 - 1 D C 176.000 - 1 D CA 53.400 - 1 D CB 41.800 - 2 Y HN 8.570 - 2 Y HA 4.210 - 2 Y C 177.300 - 2 Y CA 61.100 - 2 Y CB 38.000 - 2 Y N 121.742 - 3 K HN 8.240 - 3 K HA 3.960 - 3 K C 179.300 - 3 K CA 59.100 - 3 K CB 32.200 - 3 K CG 24.800 - 3 K N 120.242 - 4 T HN 7.950 - 4 T HA 4.060 - 4 T C 175.700 - 4 T CA 65.800 - 4 T CB 68.400 - 4 T N 118.142 - 5 M HN 8.000 - 5 M HA 3.770 - 5 M C 177.500 - 5 M CA 58.900 - 5 M CB 32.600 - 5 M N 121.142 - 6 A HN 8.060 - 6 A HA 3.990 - 6 A C 180.200 - 6 A CA 54.800 - 6 A CB 18.000 - 6 A N 120.842 - 7 A HN 7.590 - 7 A HA 4.210 - 7 A C 180.600 - 7 A CA 54.700 - 7 A CB 18.400 - 7 A N 121.142 - 8 L HN 8.110 - 8 L HA 3.730 - 8 L C 178.200 - 8 L CA 57.300 - 8 L CB 41.400 - 8 L CG 26.600 - 8 L N 121.442 - 9 A HN 8.250 - 9 A HA 3.990 - 9 A C 180.200 - 9 A CA 55.300 - 9 A CB 18.000 - 9 A N 120.342 - 10 K HN 7.540 - 10 K HA 4.130 - 10 K C 178.400 - 10 K CA 58.600 - 10 K CB 32.100 - 10 K CG 24.700 - 10 K N 116.742 - 11 A HN 7.740 - 11 A HA 4.300 - 11 A C 180.600 - 11 A CA 54.900 - 11 A CB 18.800 - 11 A N 121.542 - 12 I HN 7.930 - 12 I HA 3.970 - 12 I C 177.400 - 12 I CA 63.000 - 12 I CB 37.700 - 12 I N 114.442 - 13 E HN 7.670 - 13 E HA 3.990 - 13 E C 177.600 - 13 E CA 58.800 - 13 E CB 29.800 - 13 E CG 36.300 - 13 E N 119.442 - 14 K HN 7.710 - 14 K HA 4.410 - 14 K C 176.400 - 14 K CA 56.100 - 14 K CB 32.900 - 14 K CG 25.000 - 14 K N 114.742 - 15 N HN 7.750 - 15 N HA 4.850 - 15 N C 177.100 - 15 N CA 53.900 - 15 N CB 40.400 - 15 N N 120.142 - 16 V HN 8.690 - 16 V HA 4.080 - 16 V CA 64.600 - 16 V CB 31.700 - 16 V N 126.142 - 17 L HN 8.420 - 17 L HA 3.980 - 17 L C 177.800 - 17 L CA 56.900 - 17 L CB 41.700 - 17 L CG 27.200 - 17 L N 121.842 - 18 F HN 7.630 - 18 F HA 4.640 - 18 F C 177.300 - 18 F CA 56.700 - 18 F CB 39.900 - 18 F N 113.642 - 19 S HN 7.830 - 19 S HA 4.200 - 19 S CA 61.300 - 19 S CB 63.700 - 19 S N 115.442 - 20 H HA 4.730 - 20 H C 175.000 - 20 H CA 55.900 - 20 H CB 29.500 - 21 L HN 7.220 - 21 L HA 4.500 - 21 L C 177.400 - 21 L CA 54.200 - 21 L CB 42.400 - 21 L CG 26.600 - 21 L N 121.042 - 22 D HN 9.260 - 22 D HA 4.740 - 22 D C 176.700 - 22 D CA 52.600 - 22 D CB 41.200 - 22 D N 124.042 - 23 D HN 8.400 - 23 D HA 4.310 - 23 D C 178.800 - 23 D CA 58.100 - 23 D CB 40.900 - 23 D N 117.542 - 24 N HN 8.300 - 24 N HA 4.470 - 24 N CA 56.100 - 24 N CB 38.000 - 24 N CG 176.200 - 24 N N 119.242 - 25 E HN 8.410 - 25 E HA 4.050 - 25 E C 178.800 - 25 E CA 58.800 - 25 E CB 30.900 - 25 E N 121.842 - 26 R HN 8.380 - 26 R HA 3.580 - 26 R C 177.300 - 26 R CA 59.900 - 26 R CB 30.000 - 26 R CG 27.500 - 26 R N 117.542 - 27 S HN 7.630 - 27 S HA 4.120 - 27 S C 176.400 - 27 S CA 61.900 - 27 S CB 62.700 - 27 S N 113.342 - 28 D HN 7.780 - 28 D HA 4.440 - 28 D C 179.400 - 28 D CA 57.200 - 28 D CB 40.500 - 28 D N 121.042 - 29 I HN 7.990 - 29 I HA 3.760 - 29 I C 177.400 - 29 I CA 63.400 - 29 I CB 36.500 - 29 I N 121.242 - 30 F HN 7.840 - 30 F HA 4.270 - 30 F C 178.300 - 30 F CA 60.000 - 30 F CB 38.000 - 30 F N 119.642 - 31 D HN 7.820 - 31 D HA 4.590 - 31 D C 176.800 - 31 D CA 56.400 - 31 D CB 41.500 - 31 D N 116.942 - 32 A HN 7.580 - 32 A HA 4.590 - 32 A C 178.000 - 32 A CA 52.400 - 32 A CB 20.100 - 32 A N 120.642 - 33 M HN 7.420 - 33 M HA 5.120 - 33 M C 176.300 - 33 M CA 56.800 - 33 M CB 35.600 - 33 M N 118.642 - 34 F HN 8.900 - 34 F HA 5.630 - 34 F CA 52.500 - 34 F CB 39.600 - 34 F N 118.942 - 35 P HA 4.690 - 35 P CA 61.800 - 35 P CB 31.400 - 36 V HN 8.510 - 36 V HA 4.420 - 36 V C 173.000 - 36 V CA 61.400 - 36 V CB 35.300 - 36 V N 119.742 - 37 S HN 8.070 - 37 S HA 5.330 - 37 S C 172.400 - 37 S CA 56.900 - 37 S CB 66.000 - 37 S N 120.642 - 38 F HN 8.240 - 38 F HA 4.890 - 38 F C 175.100 - 38 F CA 57.000 - 38 F CB 43.400 - 38 F N 117.642 - 39 I HN 9.290 - 39 I HA 4.550 - 39 I C 175.000 - 39 I CA 59.500 - 39 I CB 39.800 - 39 I N 121.842 - 40 A HN 7.930 - 40 A HA 3.450 - 40 A C 178.100 - 40 A CA 54.000 - 40 A CB 18.700 - 40 A N 123.542 - 41 G HN 8.820 - 41 G HA2 4.470 - 41 G HA3 3.690 - 41 G C 175.100 - 41 G CA 44.900 - 41 G N 111.742 - 42 E HN 8.270 - 42 E HA 4.330 - 42 E C 176.400 - 42 E CA 58.000 - 42 E CB 31.200 - 42 E N 120.342 - 43 T HN 8.910 - 43 T HA 4.020 - 43 T C 173.200 - 43 T CA 64.200 - 43 T CB 68.900 - 43 T N 119.942 - 44 V HN 8.310 - 44 V HA 3.430 - 44 V C 175.300 - 44 V CA 63.900 - 44 V CB 32.600 - 44 V N 128.442 - 45 I HN 7.530 - 45 I HA 4.450 - 45 I C 173.200 - 45 I CA 59.900 - 45 I CB 43.800 - 45 I N 117.342 - 46 Q HN 9.050 - 46 Q HA 4.680 - 46 Q C 174.300 - 46 Q CA 53.500 - 46 Q CB 30.600 - 46 Q CG 33.700 - 46 Q N 128.942 - 47 Q HN 8.650 - 47 Q HA 3.330 - 47 Q C 176.900 - 47 Q CA 58.700 - 47 Q CB 27.300 - 47 Q CG 32.200 - 47 Q N 128.942 - 48 G HN 9.180 - 48 G HA2 4.570 - 48 G HA3 3.650 - 48 G C 174.200 - 48 G CA 45.000 - 48 G N 114.942 - 49 D HN 7.690 - 49 D HA 4.820 - 49 D C 176.300 - 49 D CA 54.100 - 49 D CB 41.400 - 49 D N 121.642 - 50 E HN 8.660 - 50 E HA 4.430 - 50 E C 178.300 - 50 E CA 56.200 - 50 E CB 30.300 - 50 E CG 36.300 - 50 E N 119.542 - 51 G HN 9.270 - 51 G HA2 3.830 - 51 G HA3 3.380 - 51 G C 171.600 - 51 G CA 45.900 - 51 G N 110.842 - 52 D HN 7.900 - 52 D HA 4.690 - 52 D C 173.700 - 52 D CA 55.600 - 52 D CB 41.100 - 52 D N 120.642 - 53 N HN 9.370 - 53 N HA 5.560 - 53 N C 174.200 - 53 N CA 52.100 - 53 N CB 42.100 - 53 N N 118.142 - 54 F HN 8.550 - 54 F HA 4.580 - 54 F C 172.400 - 54 F CA 55.300 - 54 F CB 42.400 - 54 F N 122.242 - 55 Y HN 7.380 - 55 Y HA 5.290 - 55 Y C 173.600 - 55 Y CA 56.100 - 55 Y CB 43.100 - 55 Y N 120.542 - 56 V HN 8.880 - 56 V HA 4.300 - 56 V C 175.700 - 56 V CA 60.200 - 56 V CB 35.000 - 56 V N 117.542 - 57 I HN 8.580 - 57 I HA 4.080 - 57 I C 175.600 - 57 I CA 62.800 - 57 I CB 38.200 - 57 I N 125.442 - 58 D HN 8.740 - 58 D HA 4.850 - 58 D C 175.100 - 58 D CA 55.800 - 58 D CB 43.800 - 58 D N 131.442 - 59 Q HN 7.960 - 59 Q HA 4.770 - 59 Q C 174.600 - 59 Q CA 54.800 - 59 Q CB 33.900 - 59 Q CG 33.800 - 59 Q N 114.242 - 60 G HN 8.910 - 60 G HA2 4.690 - 60 G HA3 3.790 - 60 G C 171.000 - 60 G CA 44.200 - 60 G N 111.842 - 61 E HN 7.360 - 61 E HA 5.160 - 61 E C 175.100 - 61 E CA 54.600 - 61 E CB 35.200 - 61 E CG 36.900 - 61 E N 113.742 - 62 M HN 9.060 - 62 M HA 5.180 - 62 M C 175.400 - 62 M CA 52.600 - 62 M CB 33.800 - 62 M N 118.142 - 63 D HN 9.110 - 63 D HA 5.430 - 63 D C 174.000 - 63 D CA 54.300 - 63 D CB 46.400 - 63 D N 120.842 - 64 V HN 8.280 - 64 V HA 4.460 - 64 V C 173.900 - 64 V CA 60.800 - 64 V CB 32.400 - 64 V N 120.842 - 65 Y HN 9.520 - 65 Y HA 4.780 - 65 Y C 174.500 - 65 Y CA 56.200 - 65 Y CB 41.600 - 65 Y N 125.942 - 66 V HN 8.680 - 66 V HA 4.270 - 66 V C 177.100 - 66 V CA 61.600 - 66 V CB 33.500 - 66 V N 122.242 - 67 N HN 10.290 - 67 N HA 4.330 - 67 N C 175.200 - 67 N CA 54.400 - 67 N CB 36.500 - 67 N N 129.942 - 68 N HN 9.030 - 68 N HA 4.150 - 68 N C 173.800 - 68 N CA 55.100 - 68 N CB 38.000 - 68 N CG 177.700 - 68 N N 108.442 - 69 E HN 7.850 - 69 E HA 4.900 - 69 E C 175.800 - 69 E CA 54.900 - 69 E CB 31.900 - 69 E CG 35.900 - 69 E N 120.042 - 70 W HN 9.270 - 70 W HA 3.400 - 70 W C 175.400 - 70 W CA 61.500 - 70 W CB 28.200 - 70 W N 128.442 - 71 A HN 8.700 - 71 A HA 4.350 - 71 A C 176.000 - 71 A CA 52.600 - 71 A CB 21.200 - 71 A N 130.142 - 72 T HN 6.170 - 72 T HA 3.600 - 72 T C 170.700 - 72 T CA 60.500 - 72 T CB 67.400 - 72 T N 108.142 - 73 S HN 8.250 - 73 S HA 5.680 - 73 S C 173.500 - 73 S CA 57.200 - 73 S CB 66.800 - 73 S N 116.542 - 74 V HN 8.780 - 74 V HA 4.420 - 74 V C 174.300 - 74 V CA 61.400 - 74 V CB 34.900 - 74 V N 122.142 - 75 G HN 8.520 - 75 G HA2 5.090 - 75 G HA3 3.890 - 75 G C 173.100 - 75 G CA 43.900 - 75 G N 114.942 - 76 E HA 3.730 - 76 E C 178.000 - 76 E CA 59.000 - 76 E CB 29.500 - 76 E CG 36.300 - 76 E HN 8.290 - 76 E N 119.842 - 77 G HN 8.730 - 77 G HA2 4.480 - 77 G HA3 3.780 - 77 G C 174.500 - 77 G CA 45.400 - 77 G N 114.642 - 78 G HN 8.890 - 78 G HA2 4.610 - 78 G HA3 3.910 - 78 G C 171.300 - 78 G CA 44.000 - 78 G N 108.742 - 79 S HN 8.400 - 79 S HA 5.320 - 79 S C 173.200 - 79 S CA 57.100 - 79 S CB 67.300 - 79 S N 110.642 - 80 F HN 8.440 - 80 F HA 5.350 - 80 F C 172.800 - 80 F CA 57.100 - 80 F CB 40.400 - 80 F N 112.242 - 81 G HN 9.480 - 81 G HA2 4.680 - 81 G HA3 4.300 - 81 G C 174.100 - 81 G CA 44.900 - 81 G N 106.042 - 82 E HN 10.000 - 82 E HA 4.030 - 82 E C 177.300 - 82 E CA 57.900 - 82 E CB 28.600 - 82 E CG 36.300 - 82 E N 118.142 - 83 L HN 7.300 - 83 L HA 4.050 - 83 L C 178.900 - 83 L CA 58.900 - 83 L CB 41.000 - 83 L CG 27.000 - 83 L N 120.642 - 84 A HN 9.020 - 84 A HA 4.380 - 84 A C 180.700 - 84 A CA 55.000 - 84 A CB 20.600 - 84 A N 119.742 - 85 L HN 6.730 - 85 L HA 3.930 - 85 L C 178.200 - 85 L CA 57.600 - 85 L CB 41.400 - 85 L N 116.542 - 86 I HN 7.930 - 86 I HA 3.680 - 86 I C 178.000 - 86 I CA 64.500 - 86 I CB 39.800 - 86 I N 118.742 - 87 Y HN 8.190 - 87 Y HA 4.590 - 87 Y C 177.400 - 87 Y CA 59.200 - 87 Y CB 39.800 - 87 Y N 114.142 - 88 G HN 7.870 - 88 G HA2 4.070 - 88 G HA3 4.070 - 88 G C 174.100 - 88 G CA 46.500 - 88 G N 109.442 - 89 T HN 7.420 - 89 T HA 4.620 - 89 T CA 58.400 - 89 T CB 68.300 - 89 T N 109.642 - 90 P HA 4.580 - 90 P C 178.300 - 90 P CA 62.000 - 90 P CB 31.800 - 91 R HN 9.490 - 91 R HA 4.100 - 91 R C 178.800 - 91 R CA 55.600 - 91 R CB 32.300 - 91 R N 119.942 - 92 A HN 10.320 - 92 A HA 4.420 - 92 A C 174.400 - 92 A CA 52.800 - 92 A CB 19.900 - 92 A N 128.842 - 93 A HN 7.340 - 93 A HA 4.560 - 93 A C 175.000 - 93 A CA 50.600 - 93 A CB 22.800 - 93 A N 115.242 - 94 T HN 9.070 - 94 T HA 4.910 - 94 T C 173.900 - 94 T CA 60.400 - 94 T CB 71.400 - 94 T N 116.942 - 95 V HN 9.410 - 95 V HA 4.990 - 95 V C 175.100 - 95 V CA 61.000 - 95 V CB 33.300 - 95 V N 127.142 - 96 K HN 9.300 - 96 K HA 5.030 - 96 K C 175.200 - 96 K CA 54.200 - 96 K CB 36.900 - 96 K CG 25.200 - 96 K N 127.042 - 97 A HN 8.780 - 97 A HA 4.580 - 97 A C 177.400 - 97 A CA 53.100 - 97 A CB 18.100 - 97 A N 127.142 - 98 K HN 9.290 - 98 K HA 4.330 - 98 K C 177.000 - 98 K CA 58.500 - 98 K CB 33.600 - 98 K CG 24.800 - 98 K N 131.642 - 99 T HN 7.350 - 99 T HA 4.600 - 99 T C 173.800 - 99 T CA 59.600 - 99 T CB 72.400 - 99 T N 108.642 - 100 N HN 8.530 - 100 N HA 4.960 - 100 N C 178.500 - 100 N CA 54.800 - 100 N CB 36.900 - 100 N N 117.342 - 101 V HN 9.060 - 101 V HA 5.390 - 101 V C 175.100 - 101 V CA 59.600 - 101 V CB 36.800 - 101 V N 119.742 - 102 K HN 8.690 - 102 K HA 4.830 - 102 K C 174.700 - 102 K CA 55.900 - 102 K CB 35.000 - 102 K CG 24.900 - 102 K N 123.342 - 103 L HN 9.170 - 103 L HA 5.320 - 103 L C 175.700 - 103 L CA 52.300 - 103 L CB 45.700 - 103 L CG 26.500 - 103 L N 124.142 - 104 W HN 9.050 - 104 W HA 5.270 - 104 W C 175.600 - 104 W CA 55.900 - 104 W CB 31.800 - 104 W N 120.842 - 105 G HN 9.360 - 105 G HA2 5.060 - 105 G HA3 2.400 - 105 G C 171.800 - 105 G CA 43.300 - 105 G N 110.142 - 106 I HN 8.310 - 106 I HA 4.570 - 106 I C 173.300 - 106 I CA 60.300 - 106 I CB 41.900 - 106 I N 115.642 - 107 D HN 8.600 - 107 D HA 5.450 - 107 D C 176.300 - 107 D CA 53.700 - 107 D CB 43.100 - 107 D N 124.742 - 108 R HN 8.150 - 108 R HA 3.930 - 108 R CA 60.200 - 108 R CB 31.000 - 108 R CG 27.100 - 108 R N 119.542 - 109 D HN 8.520 - 109 D HA 4.510 - 109 D CA 58.100 - 109 D CB 40.500 - 109 D N 119.542 - 110 S HN 8.500 - 110 S HA 4.170 - 110 S C 175.600 - 110 S CA 62.600 - 110 S CB 62.300 - 110 S N 119.542 - 111 Y HN 8.700 - 111 Y HA 3.710 - 111 Y C 177.100 - 111 Y CA 62.500 - 111 Y CB 39.100 - 111 Y N 122.342 - 112 R HN 8.550 - 112 R HA 3.770 - 112 R C 178.300 - 112 R CA 59.600 - 112 R CB 30.300 - 112 R CG 28.500 - 112 R N 117.342 - 113 R HN 8.040 - 113 R HA 4.060 - 113 R C 178.400 - 113 R CA 59.400 - 113 R CB 30.800 - 113 R N 118.742 - 114 I HN 7.920 - 114 I HA 3.900 - 114 I C 177.700 - 114 I CA 63.900 - 114 I CB 39.200 - 114 I N 117.942 - 115 L HN 7.620 - 115 L HA 4.040 - 115 L C 178.900 - 115 L CA 56.800 - 115 L CB 41.700 - 115 L CG 27.500 - 115 L N 118.842 - 116 M HN 7.700 - 116 M HA 4.210 - 116 M C 177.600 - 116 M CA 57.400 - 116 M CB 32.900 - 116 M N 118.242 - 117 G HN 7.850 - 117 G HA2 3.960 - 117 G HA3 3.920 - 117 G C 175.400 - 117 G CA 46.500 - 117 G N 107.442 - 118 S HN 7.940 - 118 S HA 4.380 - 118 S C 176.100 - 118 S CA 59.900 - 118 S CB 63.500 - 118 S N 115.942 - 119 T HN 7.980 - 119 T HA 4.250 - 119 T C 175.600 - 119 T CA 64.100 - 119 T CB 69.200 - 119 T N 115.942 - 120 L HN 7.920 - 120 L HA 4.260 - 120 L C 178.100 - 120 L CA 56.300 - 120 L CB 42.000 - 120 L CG 27.000 - 120 L N 122.242 - 121 R HN 7.830 - 121 R HA 4.260 - 121 R C 176.900 - 121 R CA 57.000 - 121 R CB 30.600 - 121 R CG 27.400 - 121 R N 119.642 - 122 K HN 7.970 - 122 K HA 4.280 - 122 K C 176.700 - 122 K CA 56.700 - 122 K CB 32.800 - 122 K CG 25.000 - 122 K N 120.842 - 125 M HN 8.210 - 125 M HA 4.470 - 125 M C 174.800 - 125 M CA 55.500 - 125 M CB 33.100 - 125 M N 121.942 - 126 Y HN 7.560 - 126 Y HA 4.430 - 126 Y CA 59.000 - 126 Y CB 39.400 - 126 Y N 125.142 - -S2 -1 0.792569243896 D -2 0.815282713827 Y -3 0.854555123984 K -4 0.878822535973 T -5 0.884108648759 M -6 0.875405611113 A -7 0.86543454673 A -8 0.857540325523 L -9 0.85892499103 A -10 0.8505686104 K -11 0.848475872609 A -12 0.832375333603 I -13 0.824304448481 E -14 0.794278694446 K -15 0.784615680985 N -16 0.782615957157 V -17 0.797310197044 L -18 0.791537222628 F -19 0.767941489429 S -20 0.733107631726 H -21 0.757210079639 L -22 0.803750271643 D -23 0.878545160546 D -24 0.889394708642 N -25 0.892412115947 E -26 0.895830158854 R -27 0.898168631442 S -28 0.897073545447 D -29 0.883296822984 I -30 0.872966483826 F -31 0.860000880129 D -32 0.860583216312 A -33 0.868284710641 M -34 0.881411424155 F -35 0.882456603267 P -36 0.876407233383 V -37 0.86732249906 S -38 0.85593428308 F -39 0.842955003345 I -40 0.816458976859 A -41 0.806336115711 G -42 0.807229157523 E -43 0.840388405007 T -44 0.865843732127 V -45 0.889511823454 I -46 0.885164085238 Q -47 0.871427609473 Q -48 0.820891842841 G -49 0.78849546841 D -50 0.774603011343 E -51 0.804898421699 G -52 0.835635165653 D -53 0.867477608373 N -54 0.880393255806 F -55 0.878583480705 Y -56 0.851595779447 V -57 0.8346598961 I -58 0.842760665002 D -59 0.870787525243 Q -60 0.892287753802 G -61 0.896849995784 E -62 0.889934262446 M -63 0.877238984275 D -64 0.850534388456 V -65 0.834530785383 Y -66 0.832761972063 V -67 0.84780055758 N -68 0.871621622978 N -69 0.877377047015 E -70 0.890788607063 W -71 0.884924855355 A -72 0.893984227386 T -73 0.881715801404 S -74 0.873667477601 V -75 0.849108748133 G -76 0.836410219809 E -77 0.829080640865 G -78 0.850902266597 G -79 0.870256787749 S -80 0.885641699437 F -81 0.877831115866 G -82 0.876796086331 E -83 0.877957075673 L -84 0.881102178885 A -85 0.870472372309 L -86 0.840133844389 I -87 0.787170245489 Y -88 0.744112592892 G -89 0.741598508877 T -90 0.773608100168 P -91 0.826381971144 R -92 0.85840459369 A -93 0.883889345105 A -94 0.89136321448 T -95 0.88533332548 V -96 0.85926705907 K -97 0.823107702385 A -98 0.816733403112 K -99 0.838653214211 T -100 0.876441869244 N -101 0.900295775956 V -102 0.898846658456 K -103 0.907416563362 L -104 0.908125404168 W -105 0.915317163876 G -106 0.900083432729 I -107 0.885753468348 D -108 0.875635147611 R -109 0.881504656202 D -110 0.890455032786 S -111 0.896000380368 Y -112 0.889059545825 R -113 0.872831974284 R -114 0.850694190187 I -115 0.821677567687 L -116 0.780202171733 M -117 0.745251227113 G -118 0.717043766244 S -119 0.692744674875 T -120 0.616242789862 L -121 0.524436765081 R -122 0.44160096165 K -125 0.278457252745 M -126 0.248879996554 Y - -pH -6.50 diff --git a/train_model/shifts/6986.tab b/train_model/shifts/6986.tab deleted file mode 100644 index 96ac530..0000000 --- a/train_model/shifts/6986.tab +++ /dev/null @@ -1,917 +0,0 @@ -REMARK 6 A HN 7.780 47.500 28.372 -REMARK 6 A HA 4.060 47.500 28.372 -REMARK 6 A C 174.895 47.500 28.372 -REMARK 6 A CA 51.399 47.500 28.372 -REMARK 6 A CB 20.499 47.500 28.372 -REMARK 6 A N 122.422 47.500 28.372 -REMARK 61 Q HN 8.380 50.987 28.372 -REMARK 61 Q HA 4.260 50.987 28.372 -REMARK 61 Q C 174.895 50.987 28.372 -REMARK 61 Q CA 55.899 50.987 28.372 -REMARK 61 Q CB 28.999 50.987 28.372 -REMARK 61 Q N 117.322 50.987 28.372 -REMARK 62 R HN 7.860 57.007 28.372 -REMARK 62 R HA 4.040 57.007 28.372 -REMARK 62 R C 175.495 57.007 28.372 -REMARK 62 R CA 55.899 57.007 28.372 -REMARK 62 R CB 26.999 57.007 28.372 -REMARK 62 R N 118.822 57.007 28.372 -REMARK 63 K HN 8.030 58.703 28.372 -REMARK 63 K HA 3.990 58.703 28.372 -REMARK 63 K CA 58.799 58.703 28.372 -REMARK 63 K CB 32.499 58.703 28.372 -REMARK 63 K N 121.022 58.703 28.372 -REMARK 89 K HN 7.730 49.410 28.372 -REMARK 89 K HA 3.890 49.410 28.372 -REMARK 89 K CA 58.799 49.410 28.372 -REMARK 89 K CB 29.699 49.410 28.372 -REMARK 89 K N 121.222 49.410 28.372 -REMARK 90 T HA 4.480 54.280 28.372 -REMARK 90 T C 174.095 54.280 28.372 -REMARK 91 D HN 8.080 54.450 28.372 -REMARK 91 D HA 4.700 54.450 28.372 -REMARK 91 D C 176.795 54.450 28.372 -REMARK 91 D CA 53.799 54.450 28.372 -REMARK 91 D CB 40.299 54.450 28.372 -REMARK 91 D N 122.822 54.450 28.372 -REMARK 92 G HN 8.050 52.920 28.372 -REMARK 92 G HA2 3.750 52.920 28.372 -REMARK 92 G HA3 3.750 52.920 28.372 -REMARK 92 G C 174.595 52.920 28.372 -REMARK 92 G CA 45.299 52.920 28.372 -REMARK 92 G N 109.722 52.920 28.372 -REMARK 93 S HN 7.910 53.350 28.372 -REMARK 93 S HA 4.360 53.350 28.372 -REMARK 93 S C 174.395 53.350 28.372 -REMARK 93 S CA 58.799 53.350 28.372 -REMARK 93 S CB 63.799 53.350 28.372 -REMARK 93 S N 115.922 53.350 28.372 -REMARK 94 G HN 8.480 53.567 28.372 -REMARK 94 G HA2 4.670 53.567 28.372 -REMARK 94 G HA3 4.210 53.567 28.372 -REMARK 94 G CA 44.599 53.567 28.372 -REMARK 94 G N 112.322 53.567 28.372 -REMARK 95 P HA 4.660 50.353 28.372 -REMARK 95 P C 176.595 50.353 28.372 -REMARK 95 P CA 62.599 50.353 28.372 -REMARK 95 P CB 32.399 50.353 28.372 -REMARK 107 G C 177.095 52.023 28.372 -REMARK 108 S HN 8.070 54.567 28.372 -REMARK 108 S HA 4.680 54.567 28.372 -REMARK 108 S CA 56.299 54.567 28.372 -REMARK 108 S CB 64.799 54.567 28.372 -REMARK 108 S N 115.222 54.567 28.372 -REMARK 109 T C 174.595 53.910 28.372 -REMARK 110 T HN 8.030 48.107 28.372 -REMARK 110 T HA 4.370 48.107 28.372 -REMARK 110 T C 173.295 48.107 28.372 -REMARK 110 T CA 61.599 48.107 28.372 -REMARK 110 T CB 70.399 48.107 28.372 -REMARK 110 T N 111.422 48.107 28.372 - -DATA SEQUENCE GSHMGAACNV LFINSVEMES LTGPQAISKA VAETLVADPT PTATIVHFKV -DATA SEQUENCE SAQGITLTDN QRKLFFRRHY PLNTVTFCDL DPQERKWTKT DGSGPAKLFG -DATA SEQUENCE FVARKQGSTT DNVCHLFAEL DPDQPAAAIV NFVSRVMLGS GQKR - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 H HA 4.100 - 3 H C 176.995 - 4 M HN 8.390 - 4 M HA 4.340 - 4 M C 175.495 - 4 M CA 54.799 - 4 M CB 31.899 - 4 M N 121.922 - 5 G HN 7.950 - 5 G HA2 3.630 - 5 G HA3 3.830 - 5 G C 176.595 - 5 G CA 44.899 - 5 G N 110.422 - 7 A HN 7.870 - 7 A HA 5.270 - 7 A C 175.695 - 7 A CA 51.099 - 7 A CB 21.699 - 7 A N 121.822 - 8 C HN 8.530 - 8 C HA 4.710 - 8 C C 174.195 - 8 C CA 55.999 - 8 C CB 30.099 - 8 C N 117.222 - 9 N HN 8.700 - 9 N HA 5.880 - 9 N C 174.195 - 9 N CA 52.399 - 9 N CB 39.399 - 9 N N 120.822 - 10 V HN 9.100 - 10 V HA 4.760 - 10 V C 173.695 - 10 V CA 59.299 - 10 V CB 36.099 - 10 V N 114.922 - 11 L HN 8.630 - 11 L HA 4.920 - 11 L C 176.395 - 11 L CA 53.599 - 11 L CB 43.199 - 11 L N 120.022 - 12 F HN 9.680 - 12 F HA 4.460 - 12 F C 173.295 - 12 F CA 57.499 - 12 F CB 40.199 - 12 F N 126.022 - 13 I HN 7.680 - 13 I HA 3.280 - 13 I C 172.895 - 13 I CA 59.999 - 13 I CB 37.399 - 13 I N 127.222 - 14 N HN 6.090 - 14 N HA 4.330 - 14 N C 172.095 - 14 N CA 51.599 - 14 N CB 41.199 - 14 N N 110.222 - 15 S HN 7.420 - 15 S HA 5.170 - 15 S C 172.395 - 15 S CA 57.799 - 15 S CB 63.499 - 15 S N 118.622 - 16 V HN 8.810 - 16 V HA 4.120 - 16 V C 174.695 - 16 V CA 60.499 - 16 V CB 34.999 - 16 V N 125.222 - 17 E HN 8.940 - 17 E HA 3.970 - 17 E C 176.095 - 17 E CA 58.299 - 17 E CB 28.999 - 17 E N 130.422 - 18 M HN 8.120 - 18 M HA 4.700 - 18 M C 176.495 - 18 M CA 52.699 - 18 M CB 34.299 - 18 M N 121.222 - 19 E HN 8.920 - 19 E HA 3.900 - 19 E C 175.595 - 19 E CA 58.699 - 19 E CB 27.499 - 19 E N 122.722 - 20 S HN 8.040 - 20 S HA 4.650 - 20 S C 174.195 - 20 S CA 58.499 - 20 S CB 63.499 - 20 S N 117.422 - 21 L HN 7.740 - 21 L HA 4.070 - 21 L C 174.795 - 21 L CA 56.099 - 21 L CB 39.299 - 21 L N 126.022 - 22 T HN 7.570 - 22 T HA 4.190 - 22 T C 173.295 - 22 T CA 58.999 - 22 T CB 69.999 - 22 T N 114.522 - 23 G HN 7.300 - 23 G HA2 3.770 - 23 G HA3 3.770 - 23 G CA 44.399 - 23 G N 107.522 - 24 P HA 4.680 - 24 P C 178.195 - 24 P CA 65.299 - 24 P CB 31.499 - 25 Q HN 8.470 - 25 Q HA 3.940 - 25 Q C 178.195 - 25 Q CA 58.199 - 25 Q CB 27.999 - 25 Q N 115.522 - 26 A HN 7.180 - 26 A HA 3.990 - 26 A C 177.795 - 26 A CA 54.199 - 26 A CB 18.299 - 26 A N 122.522 - 27 I HN 7.010 - 27 I HA 3.700 - 27 I C 177.395 - 27 I CA 63.999 - 27 I CB 36.299 - 27 I N 116.422 - 28 S HN 8.270 - 28 S HA 3.820 - 28 S C 176.495 - 28 S CA 61.099 - 28 S CB 62.699 - 28 S N 112.922 - 29 K HN 7.790 - 29 K HA 4.000 - 29 K C 176.495 - 29 K CA 58.699 - 29 K CB 32.499 - 29 K N 121.722 - 30 A HN 8.210 - 30 A HA 3.740 - 30 A C 180.395 - 30 A CA 54.899 - 30 A CB 18.699 - 30 A N 121.522 - 31 V HN 8.550 - 31 V HA 4.040 - 31 V C 176.395 - 31 V CA 67.199 - 31 V CB 31.899 - 31 V N 122.322 - 32 A HN 8.070 - 32 A HA 3.750 - 32 A C 180.595 - 32 A CA 55.699 - 32 A CB 17.899 - 32 A N 122.922 - 33 E HN 8.190 - 33 E HA 3.860 - 33 E C 178.895 - 33 E CA 57.999 - 33 E CB 29.199 - 33 E N 115.322 - 34 T HN 7.720 - 34 T HA 4.780 - 34 T C 175.295 - 34 T CA 66.699 - 34 T CB 67.999 - 34 T N 118.622 - 35 L HN 8.200 - 35 L HA 4.140 - 35 L C 177.495 - 35 L CA 57.199 - 35 L CB 41.199 - 35 L N 120.322 - 36 V HN 6.810 - 36 V HA 4.450 - 36 V C 175.195 - 36 V CA 59.999 - 36 V CB 29.599 - 36 V N 109.422 - 37 A HN 6.950 - 37 A HA 4.020 - 37 A C 175.495 - 37 A CA 53.099 - 37 A CB 18.599 - 37 A N 127.722 - 38 D HN 8.030 - 38 D HA 4.670 - 38 D CA 50.499 - 38 D CB 43.299 - 38 D N 121.922 - 39 P HA 4.920 - 39 P C 175.695 - 39 P CA 62.599 - 39 P CB 34.099 - 40 T HN 8.430 - 40 T HA 4.300 - 40 T CA 61.199 - 40 T CB 69.799 - 40 T N 119.422 - 41 P HA 4.670 - 41 P C 174.695 - 41 P CA 61.999 - 41 P CB 31.999 - 42 T HN 8.370 - 42 T HA 4.210 - 42 T C 172.795 - 42 T CA 61.699 - 42 T CB 69.599 - 42 T N 119.122 - 43 A HN 8.490 - 43 A HA 4.630 - 43 A C 176.895 - 43 A CA 51.199 - 43 A CB 21.099 - 43 A N 130.922 - 44 T HN 8.370 - 44 T HA 4.610 - 44 T C 172.495 - 44 T CA 60.699 - 44 T CB 71.599 - 44 T N 117.022 - 45 I HN 8.510 - 45 I HA 4.480 - 45 I C 175.695 - 45 I CA 62.999 - 45 I CB 37.899 - 45 I N 129.422 - 46 V HN 9.340 - 46 V HA 5.160 - 46 V C 172.995 - 46 V CA 58.099 - 46 V CB 35.399 - 46 V N 122.822 - 47 H HN 9.180 - 47 H HA 5.020 - 47 H C 172.995 - 47 H CA 56.799 - 47 H CB 31.599 - 47 H N 124.822 - 48 F HN 9.090 - 48 F HA 4.530 - 48 F C 172.195 - 48 F CA 56.099 - 48 F CB 42.099 - 48 F N 134.622 - 49 K HN 8.410 - 49 K HA 5.020 - 49 K C 173.895 - 49 K CA 54.199 - 49 K CB 35.899 - 49 K N 128.622 - 50 V HN 8.940 - 50 V HA 4.850 - 50 V C 172.895 - 50 V CA 59.699 - 50 V CB 33.899 - 50 V N 125.522 - 51 S HN 8.690 - 51 S HA 4.810 - 51 S C 173.395 - 51 S CA 56.399 - 51 S CB 67.099 - 51 S N 123.022 - 52 A HN 8.940 - 52 A HA 4.670 - 52 A C 177.495 - 52 A CA 54.199 - 52 A CB 17.899 - 52 A N 121.522 - 53 Q HN 7.900 - 53 Q HA 4.280 - 53 Q C 176.995 - 53 Q CA 56.699 - 53 Q CB 29.099 - 53 Q N 113.122 - 54 G HN 7.800 - 54 G HA2 4.670 - 54 G HA3 4.670 - 54 G C 174.095 - 54 G CA 44.399 - 54 G N 108.222 - 55 I HN 8.080 - 55 I HA 4.700 - 55 I C 174.195 - 55 I CA 59.499 - 55 I CB 40.299 - 55 I N 122.922 - 56 T HN 9.260 - 56 T HA 5.080 - 56 T C 172.895 - 56 T CA 61.199 - 56 T CB 70.499 - 56 T N 124.922 - 57 L HN 9.400 - 57 L HA 5.570 - 57 L C 175.995 - 57 L CA 51.899 - 57 L CB 44.599 - 57 L N 128.522 - 58 T HN 9.020 - 58 T HA 5.170 - 58 T C 172.995 - 58 T CA 61.199 - 58 T CB 70.799 - 58 T N 119.122 - 59 D HN 8.690 - 59 D HA 4.660 - 59 D C 176.695 - 59 D CA 52.299 - 59 D CB 39.899 - 59 D N 128.022 - 60 N HN 8.720 - 60 N HA 5.530 - 60 N C 176.395 - 60 N CA 55.799 - 60 N CB 38.199 - 60 N N 125.322 - 66 F C 178.295 - 67 R HN 7.760 - 67 R HA 5.450 - 67 R C 175.195 - 67 R CA 54.299 - 67 R CB 33.299 - 67 R N 119.722 - 68 R HN 8.860 - 68 R HA 4.280 - 68 R C 172.695 - 68 R CA 54.599 - 68 R CB 34.599 - 68 R N 125.722 - 69 H HN 8.220 - 69 H HA 5.160 - 69 H C 172.495 - 69 H CA 54.799 - 69 H CB 32.899 - 69 H N 122.822 - 70 Y HN 8.520 - 70 Y HA 4.410 - 70 Y CA 53.699 - 70 Y CB 38.299 - 70 Y N 127.222 - 71 P HA 4.480 - 71 P C 178.795 - 71 P CA 62.999 - 71 P CB 31.999 - 72 L HN 8.370 - 72 L HA 4.670 - 72 L C 177.395 - 72 L CA 57.999 - 72 L CB 40.999 - 72 L N 128.122 - 73 N HN 8.530 - 73 N HA 4.690 - 73 N C 175.595 - 73 N CA 54.799 - 73 N CB 36.599 - 73 N N 113.922 - 74 T HN 8.140 - 74 T HA 4.490 - 74 T C 173.295 - 74 T CA 61.599 - 74 T CB 70.599 - 74 T N 110.222 - 75 V HN 7.630 - 75 V HA 4.480 - 75 V C 175.495 - 75 V CA 62.399 - 75 V CB 31.599 - 75 V N 126.422 - 76 T HN 8.690 - 76 T HA 4.530 - 76 T C 175.495 - 76 T CA 61.399 - 76 T CB 69.799 - 76 T N 115.722 - 77 F HN 7.410 - 77 F HA 4.540 - 77 F C 172.995 - 77 F CA 59.199 - 77 F CB 42.999 - 77 F N 121.322 - 78 C HN 8.070 - 78 C HA 5.070 - 78 C C 172.195 - 78 C CA 57.499 - 78 C CB 27.999 - 78 C N 129.322 - 79 D HN 8.490 - 79 D HA 4.680 - 79 D C 175.195 - 79 D CA 53.099 - 79 D CB 44.599 - 79 D N 125.322 - 80 L HN 9.650 - 80 L HA 4.370 - 80 L C 176.395 - 80 L CA 54.799 - 80 L CB 43.299 - 80 L N 120.322 - 81 D HN 7.210 - 81 D HA 4.970 - 81 D CA 52.099 - 81 D CB 42.899 - 81 D N 119.122 - 82 P C 177.095 - 82 P CA 64.599 - 82 P CB 31.999 - 83 Q HN 7.190 - 83 Q HA 4.330 - 83 Q C 174.495 - 83 Q CA 55.199 - 83 Q CB 28.299 - 83 Q N 114.522 - 84 E HN 8.010 - 84 E HA 4.170 - 84 E C 175.395 - 84 E CA 57.199 - 84 E CB 27.099 - 84 E N 116.222 - 85 R HN 9.080 - 85 R HA 4.220 - 85 R C 175.895 - 85 R CA 56.899 - 85 R CB 30.199 - 85 R N 119.522 - 86 K HN 8.290 - 86 K HA 4.900 - 86 K C 174.695 - 86 K CA 54.299 - 86 K CB 35.599 - 86 K N 118.422 - 87 W HN 9.490 - 87 W HA 4.680 - 87 W CA 55.099 - 87 W CB 31.699 - 87 W N 123.822 - 88 T C 175.795 - 96 A HN 8.810 - 96 A HA 4.900 - 96 A C 176.495 - 96 A CA 50.599 - 96 A CB 23.299 - 96 A N 127.422 - 97 K HN 8.820 - 97 K HA 4.040 - 97 K C 175.595 - 97 K CA 58.999 - 97 K CB 33.199 - 97 K N 124.122 - 98 L HN 7.490 - 98 L HA 5.280 - 98 L C 176.895 - 98 L CA 53.999 - 98 L CB 45.499 - 98 L N 122.222 - 99 F HN 9.150 - 99 F HA 4.920 - 99 F C 172.195 - 99 F CA 55.399 - 99 F CB 42.399 - 99 F N 119.022 - 100 G HN 8.830 - 100 G HA2 3.940 - 100 G HA3 5.110 - 100 G C 171.495 - 100 G CA 46.299 - 100 G N 105.522 - 101 F HA 5.730 - 101 F C 173.295 - 101 F CA 55.699 - 101 F CB 42.199 - 101 F N 113.522 - 102 V HN 9.050 - 102 V HA 4.670 - 102 V C 173.895 - 102 V CA 60.599 - 102 V CB 32.599 - 102 V N 123.822 - 103 A HN 9.090 - 103 A HA 5.730 - 103 A C 176.395 - 103 A CA 52.399 - 103 A CB 22.899 - 103 A N 129.822 - 104 R HN 8.710 - 104 R HA 5.300 - 104 R C 176.795 - 104 R CA 55.599 - 104 R CB 30.499 - 104 R N 123.122 - 105 K HN 8.780 - 105 K HA 4.680 - 105 K C 175.795 - 105 K CA 56.299 - 105 K CB 33.399 - 105 K N 127.122 - 106 Q HN 8.570 - 106 Q HA 4.120 - 106 Q CA 57.599 - 106 Q CB 28.099 - 106 Q N 126.522 - 111 D HN 7.890 - 111 D HA 4.680 - 111 D C 174.295 - 111 D CA 53.899 - 111 D CB 41.799 - 111 D N 123.522 - 112 N HN 8.950 - 112 N HA 5.310 - 112 N C 174.495 - 112 N CA 51.799 - 112 N CB 41.699 - 112 N N 119.522 - 113 V HN 9.070 - 113 V HA 4.160 - 113 V C 172.795 - 113 V CA 60.699 - 113 V CB 34.999 - 113 V N 122.422 - 114 C HN 8.680 - 114 C HA 4.800 - 114 C C 171.495 - 114 C CA 55.799 - 114 C CB 28.799 - 114 C N 126.022 - 115 H HN 8.580 - 115 H HA 4.590 - 115 H C 172.195 - 115 H CA 54.999 - 115 H CB 31.899 - 115 H N 132.522 - 116 L HN 8.510 - 116 L HA 4.610 - 116 L C 173.495 - 116 L CA 52.999 - 116 L CB 46.099 - 116 L N 124.422 - 117 F HN 8.670 - 117 F HA 4.980 - 117 F C 172.395 - 117 F CA 55.199 - 117 F CB 44.299 - 117 F N 121.022 - 118 A HN 9.110 - 118 A HA 5.530 - 118 A C 176.095 - 118 A CA 49.299 - 118 A CB 22.899 - 118 A N 119.622 - 119 E HN 7.930 - 119 E HA 4.170 - 119 E C 173.495 - 119 E CA 56.699 - 119 E CB 31.799 - 119 E N 120.622 - 120 L HN 9.090 - 120 L HA 4.410 - 120 L C 176.095 - 120 L CA 55.599 - 120 L CB 45.899 - 120 L N 124.722 - 121 D HN 8.110 - 121 D HA 4.890 - 121 D CA 51.099 - 121 D CB 42.999 - 121 D N 121.522 - 122 P HA 4.230 - 122 P C 178.895 - 122 P CA 63.899 - 122 P CB 31.799 - 123 D HN 8.530 - 123 D HA 4.620 - 123 D C 175.595 - 123 D CA 54.399 - 123 D CB 40.499 - 123 D N 117.322 - 124 Q HN 7.800 - 124 Q HA 4.680 - 124 Q CA 52.999 - 124 Q CB 29.499 - 124 Q N 121.422 - 125 P HA 4.320 - 125 P C 177.795 - 125 P CA 62.399 - 125 P CB 32.399 - 126 A HN 10.070 - 126 A HA 4.370 - 126 A C 177.795 - 126 A CA 54.399 - 126 A CB 18.799 - 126 A N 126.222 - 127 A HN 8.810 - 127 A HA 3.630 - 127 A C 178.695 - 127 A CA 54.899 - 127 A CB 17.899 - 127 A N 117.422 - 128 A HN 6.820 - 128 A HA 3.950 - 128 A CA 53.999 - 128 A CB 17.899 - 128 A N 118.822 - 129 I HN 6.920 - 129 I HA 3.310 - 129 I C 176.995 - 129 I CA 63.699 - 129 I CB 37.399 - 129 I N 121.022 - 130 V HN 7.680 - 130 V HA 3.270 - 130 V C 178.295 - 130 V CA 65.699 - 130 V CB 31.199 - 130 V N 118.622 - 131 N HN 7.770 - 131 N HA 4.330 - 131 N C 176.795 - 131 N CA 55.899 - 131 N CB 38.099 - 131 N N 119.322 - 132 F HN 7.830 - 132 F HA 4.120 - 132 F C 177.395 - 132 F CA 61.299 - 132 F CB 38.399 - 132 F N 122.322 - 133 V HN 8.340 - 133 V HA 3.300 - 133 V C 176.995 - 133 V CA 66.499 - 133 V CB 31.199 - 133 V N 119.522 - 134 S HN 8.070 - 134 S HA 4.020 - 134 S C 175.795 - 134 S CA 61.399 - 134 S CB 62.399 - 134 S N 114.722 - 135 R HN 7.730 - 135 R HA 3.920 - 135 R C 178.895 - 135 R CA 58.999 - 135 R CB 29.599 - 135 R N 120.922 - 136 V HN 7.650 - 136 V HA 3.800 - 136 V C 177.995 - 136 V CA 64.599 - 136 V CB 31.099 - 136 V N 118.022 - 137 M HN 8.100 - 137 M HA 3.910 - 137 M C 177.495 - 137 M CA 58.699 - 137 M CB 32.999 - 137 M N 120.922 - 138 L HN 7.860 - 138 L HA 4.650 - 138 L C 178.495 - 138 L CA 56.199 - 138 L CB 41.699 - 138 L N 120.322 - 139 G HN 7.780 - 139 G HA2 3.920 - 139 G HA3 3.920 - 139 G C 174.395 - 139 G CA 45.499 - 139 G N 108.122 - 140 S HN 7.910 - 140 S HA 4.390 - 140 S C 174.795 - 140 S CA 58.699 - 140 S CB 63.599 - 140 S N 116.422 - 141 G HN 8.240 - 141 G HA2 4.670 - 141 G HA3 4.670 - 141 G C 173.695 - 141 G CA 45.199 - 141 G N 111.522 - 142 Q HN 8.000 - 142 Q HA 4.260 - 142 Q C 175.195 - 142 Q CA 55.499 - 142 Q CB 29.199 - 142 Q N 120.522 - 143 K HN 8.250 - 143 K HA 4.210 - 143 K C 174.995 - 143 K CA 56.099 - 143 K CB 32.699 - 143 K N 124.422 - 144 R HN 7.960 - 144 R HA 4.070 - 144 R CA 56.999 - 144 R CB 31.199 - 144 R N 129.422 - -S2 -3 0.773578534824 H -4 0.782152981492 M -5 0.816754116436 G -7 0.86157983518 A -8 0.868263084438 C -9 0.880848280206 N -10 0.890149379236 V -11 0.890724919607 L -12 0.893738902053 F -13 0.901605278876 I -14 0.905667127673 N -15 0.886958148337 S -16 0.85541720902 V -17 0.835653049295 E -18 0.809309530747 M -19 0.802941807993 E -20 0.791672607119 S -21 0.812654225873 L -22 0.821079870568 T -23 0.836122515271 G -24 0.834590583219 P -25 0.844928281524 Q -26 0.85477935358 A -27 0.8672129756 I -28 0.874535228548 S -29 0.870810321602 K -30 0.878998663951 A -31 0.882750027665 V -32 0.898459181497 A -33 0.889670609291 E -34 0.885069738115 T -35 0.863190694716 L -36 0.856183002942 V -37 0.837097990853 A -38 0.833378085851 D -39 0.833731466217 P -40 0.836507019161 T -41 0.832730249289 P -42 0.819925257734 T -43 0.820065857899 A -44 0.845488966134 T -45 0.874115646347 I -46 0.904052755445 V -47 0.902064425142 H -48 0.909752864498 F -49 0.907363174525 K -50 0.903635845964 V -51 0.857716329396 S -52 0.820607065162 A -53 0.803270949723 Q -54 0.828807000477 G -55 0.868084821199 I -56 0.89903069634 T -57 0.909046927 L -58 0.895405459085 T -59 0.881539536878 D -60 0.880735720638 N -66 0.925656983722 F -67 0.907889451379 R -68 0.882180970519 R -69 0.851044149356 H -70 0.835971124754 Y -71 0.815253462585 P -72 0.795749462437 L -73 0.755197566005 N -74 0.72166642447 T -75 0.721852082674 V -76 0.757332770616 T -77 0.80584567798 F -78 0.813617410653 C -79 0.761324999503 D -80 0.717136452566 L -81 0.704644564844 D -82 0.729397586338 P -83 0.749184117466 Q -84 0.767206470069 E -85 0.784555059681 R -86 0.819345840557 K -87 0.825024619542 W -88 0.825253412518 T -96 0.871353575092 A -97 0.87077896787 K -98 0.880913135905 L -99 0.898658507038 F -100 0.907965882685 G -101 0.914865705001 F -102 0.90623829442 V -103 0.891228777208 A -104 0.852877329907 R -105 0.812815893215 K -106 0.786835615315 Q -111 0.766108877805 D -112 0.818026992085 N -113 0.85506718485 V -114 0.871268459665 C -115 0.874784368503 H -116 0.891505227661 L -117 0.902516203854 F -118 0.899470383171 A -119 0.819133739844 E -120 0.742443723112 L -121 0.692125604776 D -122 0.696576240469 P -123 0.716101457303 D -124 0.732210327944 Q -125 0.763106709893 P -126 0.800941368938 A -127 0.848756084856 A -128 0.874289853767 A -129 0.893687913328 I -130 0.900460198722 V -131 0.89873155274 N -132 0.893278492135 F -133 0.890244455545 V -134 0.884644822459 S -135 0.881062475024 R -136 0.862486446476 V -137 0.816751804674 M -138 0.687905766333 L -139 0.626322301923 G -140 0.572505527994 S -141 0.569442550696 G -142 0.543743066746 Q -143 0.526041075754 K -144 0.523511173112 R - -pH -7.00 diff --git a/train_model/shifts/7003.tab b/train_model/shifts/7003.tab deleted file mode 100644 index abe1103..0000000 --- a/train_model/shifts/7003.tab +++ /dev/null @@ -1,1077 +0,0 @@ -REMARK 105 M HN 7.738 30.953 18.968 -REMARK 105 M C 173.364 30.953 18.968 -REMARK 105 M CA 59.516 30.953 18.968 -REMARK 105 M CB 32.053 30.953 18.968 -REMARK 105 M N 117.837 30.953 18.968 -REMARK 106 E HN 7.970 34.173 18.968 -REMARK 106 E C 172.997 34.173 18.968 -REMARK 106 E CA 59.153 34.173 18.968 -REMARK 106 E CB 28.625 34.173 18.968 -REMARK 106 E N 119.062 34.173 18.968 -REMARK 107 A HN 7.674 34.053 18.968 -REMARK 107 A C 171.247 34.053 18.968 -REMARK 107 A CA 54.835 34.053 18.968 -REMARK 107 A CB 16.327 34.053 18.968 -REMARK 107 A N 124.570 34.053 18.968 -REMARK 108 L HN 8.197 35.940 18.968 -REMARK 108 L C 170.750 35.940 18.968 -REMARK 108 L CA 57.406 35.940 18.968 -REMARK 108 L CB 40.790 35.940 18.968 -REMARK 108 L N 120.578 35.940 18.968 -REMARK 109 Q HN 7.701 39.930 18.968 -REMARK 109 Q C 175.632 39.930 18.968 -REMARK 109 Q CA 58.066 39.930 18.968 -REMARK 109 Q CB 27.800 39.930 18.968 -REMARK 109 Q N 119.905 39.930 18.968 -REMARK 110 A HN 7.281 40.583 18.968 -REMARK 110 A C 174.805 40.583 18.968 -REMARK 110 A CA 51.604 40.583 18.968 -REMARK 110 A CB 18.437 40.583 18.968 -REMARK 110 A N 120.781 40.583 18.968 -REMARK 111 G HN 7.539 37.973 18.968 -REMARK 111 G C 177.474 37.973 18.968 -REMARK 111 G CA 45.109 37.973 18.968 -REMARK 111 G N 106.527 37.973 18.968 -REMARK 112 A HN 7.988 31.670 18.968 -REMARK 112 A C 176.882 31.670 18.968 -REMARK 112 A CA 52.164 31.670 18.968 -REMARK 112 A CB 18.965 31.670 18.968 -REMARK 112 A N 123.785 31.670 18.968 -REMARK 162 T C 177.362 35.007 18.968 -REMARK 162 T CA 60.792 35.007 18.968 -REMARK 162 T CB 68.375 35.007 18.968 -REMARK 163 G HN 7.689 38.083 18.968 -REMARK 163 G CA 43.988 38.083 18.968 -REMARK 163 G N 110.645 38.083 18.968 -REMARK 164 E HN 8.168 34.997 18.968 -REMARK 164 E C 176.648 34.997 18.968 -REMARK 164 E CA 54.549 34.997 18.968 -REMARK 164 E CB 28.899 34.997 18.968 -REMARK 164 E N 121.409 34.997 18.968 - -DATA SEQUENCE GHVETFAFQA EIAQLMSLII NTFYSNKEIF LRELISNSSD ALDKIRYETL -DATA SEQUENCE TDPSKLDSGK ELHINLIPNK QDRTLTIVDT GIGMTKADLI NNLGTIAKSG -DATA SEQUENCE TKAFMEALQA GADISMIGQF GVGFYSAYLV AEKVTVITKH NDDEQYAWES -DATA SEQUENCE SAGGSFTVRT DTGEPMGRGT KVILHLKEDQ TEYLEERRIK EIVKKHSQFI -DATA SEQUENCE GYPITLFVE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 4 E HN 8.501 - 4 E C 178.081 - 4 E CA 55.418 - 4 E CB 33.840 - 4 E N 125.367 - 5 T HN 7.855 - 5 T C 179.533 - 5 T CA 61.721 - 5 T CB 69.715 - 5 T N 118.601 - 6 F HN 8.617 - 6 F C 178.785 - 6 F CA 55.707 - 6 F CB 42.119 - 6 F N 125.796 - 7 A HN 8.151 - 7 A C 173.266 - 7 A CA 50.529 - 7 A CB 19.397 - 7 A N 122.827 - 8 F HN 7.583 - 8 F C 174.908 - 8 F CA 58.685 - 8 F CB 40.514 - 8 F N 119.028 - 11 E C 173.797 - 11 E CA 59.991 - 11 E CB 28.753 - 12 I HN 7.159 - 12 I C 174.550 - 12 I CA 63.839 - 12 I CB 37.315 - 12 I N 120.601 - 13 A HN 8.082 - 13 A C 171.456 - 13 A CA 55.144 - 13 A CB 17.418 - 13 A N 121.961 - 14 Q HN 7.807 - 14 Q C 173.931 - 14 Q CA 58.451 - 14 Q CB 28.037 - 14 Q N 119.250 - 15 L HN 7.994 - 15 L C 174.154 - 15 L CA 58.117 - 15 L CB 40.757 - 15 L N 123.766 - 16 M HN 8.230 - 16 M C 175.334 - 16 M CA 60.330 - 16 M CB 33.246 - 16 M N 117.297 - 17 S HN 7.517 - 17 S C 175.819 - 17 S CA 61.179 - 17 S CB 62.790 - 17 S N 112.351 - 18 L HN 7.704 - 18 L C 172.391 - 18 L CA 58.051 - 18 L CB 42.042 - 18 L N 122.501 - 19 I HN 8.045 - 19 I C 175.663 - 19 I CA 64.729 - 19 I CB 38.106 - 19 I N 120.478 - 20 I HN 8.009 - 20 I C 174.629 - 20 I CA 64.235 - 20 I CB 39.062 - 20 I N 117.185 - 21 N HN 7.598 - 21 N C 177.203 - 21 N CA 54.025 - 21 N CB 39.976 - 21 N N 114.993 - 22 T HN 7.199 - 22 T C 179.487 - 22 T CA 62.325 - 22 T CB 69.495 - 22 T N 117.409 - 23 F C 177.424 - 23 F CA 60.774 - 23 F CB 39.636 - 24 Y HN 7.026 - 24 Y C 175.349 - 24 Y CA 61.147 - 24 Y CB 36.943 - 24 Y N 110.646 - 25 S HN 7.879 - 25 S C 175.289 - 25 S CA 61.520 - 25 S CB 62.999 - 25 S N 114.802 - 26 N C 177.732 - 26 N CA 51.806 - 26 N CB 37.130 - 27 K HN 7.777 - 27 K C 175.357 - 27 K CA 59.012 - 27 K CB 32.694 - 27 K N 117.690 - 28 E HN 8.275 - 28 E C 176.866 - 28 E CA 58.023 - 28 E CB 28.961 - 28 E N 114.925 - 29 I HN 6.742 - 29 I C 175.844 - 29 I CA 62.059 - 29 I CB 38.205 - 29 I N 112.809 - 30 F HN 7.843 - 30 F C 176.342 - 30 F CA 59.146 - 30 F CB 37.547 - 30 F N 120.972 - 31 L C 174.316 - 31 L CA 56.096 - 31 L CB 40.648 - 32 R HN 6.331 - 32 R C 173.326 - 32 R CA 58.220 - 32 R CB 29.199 - 32 R N 117.904 - 33 E HN 7.587 - 33 E C 173.095 - 33 E CA 58.121 - 33 E CB 28.301 - 33 E N 117.364 - 34 L HN 7.749 - 34 L C 172.423 - 34 L CA 57.854 - 34 L CB 40.691 - 34 L N 119.994 - 35 I HN 8.112 - 35 I C 174.414 - 35 I CA 65.949 - 35 I CB 37.282 - 35 I N 120.556 - 36 S HN 8.127 - 36 S C 175.569 - 36 S CA 61.740 - 36 S CB 62.955 - 36 S N 117.398 - 37 N HN 7.772 - 37 N C 173.198 - 37 N CA 55.707 - 37 N CB 37.437 - 37 N N 121.109 - 38 S HN 8.266 - 38 S C 176.995 - 38 S CA 63.256 - 38 S CB 62.691 - 38 S N 121.399 - 39 S HN 8.451 - 39 S C 175.814 - 39 S CA 61.377 - 39 S CB 63.021 - 39 S N 116.533 - 40 D HN 8.068 - 40 D C 173.816 - 40 D CA 57.157 - 40 D CB 40.108 - 40 D N 120.051 - 41 A HN 7.732 - 41 A C 170.427 - 41 A CA 55.045 - 41 A CB 18.869 - 41 A N 123.766 - 42 L HN 8.351 - 42 L C 174.473 - 42 L CA 57.524 - 42 L CB 40.757 - 42 L N 125.060 - 43 D HN 8.701 - 43 D C 173.418 - 43 D CA 56.861 - 43 D CB 39.580 - 43 D N 120.320 - 44 K HN 7.648 - 44 K C 172.675 - 44 K CA 59.968 - 44 K CB 32.727 - 44 K N 117.859 - 45 I HN 7.241 - 45 I C 176.134 - 45 I CA 60.015 - 45 I CB 38.403 - 45 I N 117.533 - 46 R HN 8.462 - 46 R C 172.634 - 46 R CA 59.869 - 46 R CB 29.991 - 46 R N 127.488 - 47 Y HN 8.569 - 47 Y C 172.514 - 47 Y CA 60.751 - 47 Y CB 37.371 - 47 Y N 119.017 - 48 E HN 7.986 - 48 E C 172.445 - 48 E CA 59.869 - 48 E CB 29.686 - 48 E N 119.770 - 49 T HN 8.193 - 49 T C 177.336 - 49 T CA 59.908 - 49 T CB 63.582 - 49 T N 114.757 - 50 L HN 7.252 - 50 L C 173.060 - 50 L CA 56.974 - 50 L CB 41.394 - 50 L N 122.276 - 51 T C 177.685 - 51 T CA 61.909 - 51 T CB 69.342 - 52 D HN 7.197 - 52 D C 178.831 - 52 D CA 50.904 - 52 D CB 40.910 - 52 D N 118.488 - 53 P C 173.393 - 53 P CA 64.277 - 53 P CB 31.794 - 54 S HN 7.939 - 54 S C 175.364 - 54 S CA 60.586 - 54 S CB 62.823 - 54 S N 115.768 - 55 K HN 7.729 - 55 K C 175.487 - 55 K CA 57.429 - 55 K CB 32.265 - 55 K N 123.699 - 56 L HN 7.106 - 56 L C 173.784 - 56 L CA 53.568 - 56 L CB 40.427 - 56 L N 112.129 - 57 D HN 7.895 - 57 D C 175.150 - 57 D CA 57.190 - 57 D CB 39.020 - 57 D N 124.031 - 58 S HN 7.336 - 58 S C 177.648 - 58 S CA 56.597 - 58 S CB 62.361 - 58 S N 109.564 - 59 G HN 7.538 - 59 G C 177.743 - 59 G CA 45.673 - 59 G N 111.935 - 60 K C 176.516 - 60 K CA 57.419 - 60 K CB 33.310 - 61 E HN 7.505 - 61 E C 175.274 - 61 E CA 56.319 - 61 E CB 29.499 - 61 E N 117.218 - 62 L C 178.862 - 62 L CA 53.591 - 62 L CB 40.779 - 63 H HN 7.537 - 63 H C 179.847 - 63 H CA 54.388 - 63 H CB 32.756 - 63 H N 119.635 - 64 I HN 8.027 - 64 I C 177.351 - 64 I CA 60.180 - 64 I CB 41.007 - 64 I N 117.938 - 65 N HN 9.622 - 65 N C 178.987 - 65 N CA 50.728 - 65 N CB 41.822 - 65 N N 125.649 - 66 L HN 8.908 - 66 L C 176.264 - 66 L CA 53.073 - 66 L CB 44.581 - 66 L N 122.703 - 67 I HN 9.206 - 67 I C 177.090 - 67 I CA 58.773 - 67 I CB 41.744 - 67 I N 120.556 - 68 P C 176.847 - 68 P CA 61.969 - 68 P CB 33.179 - 69 N HN 9.032 - 69 N C 176.816 - 69 N CA 52.223 - 69 N CB 39.525 - 69 N N 122.107 - 70 K C 173.993 - 70 K CA 59.331 - 70 K CB 32.585 - 71 Q HN 8.351 - 71 Q C 174.721 - 71 Q CA 58.781 - 71 Q CB 27.971 - 71 Q N 120.275 - 72 D HN 7.638 - 72 D C 177.007 - 72 D CA 53.432 - 72 D CB 40.503 - 72 D N 117.185 - 73 R HN 7.800 - 73 R C 177.855 - 73 R CA 56.902 - 73 R CB 29.562 - 73 R N 120.995 - 74 T HN 7.898 - 74 T C 179.315 - 74 T CA 57.567 - 74 T CB 72.484 - 74 T N 106.648 - 75 L HN 8.317 - 75 L C 178.035 - 75 L CA 53.469 - 75 L CB 45.339 - 75 L N 122.726 - 76 T HN 7.917 - 76 T C 179.108 - 76 T CA 61.424 - 76 T CB 69.715 - 76 T N 124.607 - 77 I HN 9.336 - 77 I C 177.095 - 77 I CA 60.278 - 77 I CB 40.183 - 77 I N 128.285 - 78 V HN 9.532 - 78 V C 178.332 - 78 V CA 60.447 - 78 V CB 35.092 - 78 V N 130.296 - 79 D HN 9.353 - 79 D C 176.319 - 79 D CA 52.406 - 79 D CB 46.174 - 79 D N 123.761 - 80 T HN 7.134 - 80 T C 177.594 - 80 T CA 58.589 - 80 T CB 66.022 - 80 T N 109.689 - 81 G HN 9.432 - 81 G CA 43.618 - 81 G N 109.297 - 82 I HN 6.732 - 82 I C 179.203 - 82 I CA 62.454 - 82 I CB 40.744 - 82 I N 116.252 - 83 G HN 7.559 - 83 G CA 42.892 - 83 G N 104.045 - 84 M HN 7.576 - 84 M C 177.310 - 84 M CA 55.121 - 84 M CB 37.466 - 84 M N 117.390 - 85 T HN 7.951 - 85 T C 178.340 - 85 T CA 60.699 - 85 T CB 70.473 - 85 T N 112.705 - 86 K HN 8.515 - 86 K C 174.345 - 86 K CA 60.693 - 86 K CB 31.375 - 86 K N 121.523 - 87 A HN 7.753 - 87 A C 172.521 - 87 A CA 54.452 - 87 A CB 17.847 - 87 A N 117.095 - 88 D HN 7.292 - 88 D C 174.360 - 88 D CA 56.795 - 88 D CB 40.174 - 88 D N 117.983 - 89 L HN 8.045 - 89 L C 174.721 - 89 L CA 57.590 - 89 L CB 43.163 - 89 L N 121.849 - 90 I HN 7.472 - 90 I C 173.380 - 90 I CA 64.597 - 90 I CB 38.930 - 90 I N 116.432 - 91 N HN 8.208 - 91 N C 174.920 - 91 N CA 54.981 - 91 N CB 38.393 - 91 N N 118.073 - 92 N HN 8.641 - 92 N C 176.259 - 92 N CA 54.531 - 92 N CB 37.943 - 92 N N 116.668 - 102 K C 173.947 - 102 K CA 59.463 - 102 K CB 31.860 - 103 A HN 7.773 - 103 A C 171.740 - 103 A CA 54.551 - 103 A CB 18.045 - 103 A N 121.109 - 104 F HN 8.215 - 104 F C 175.893 - 104 F CA 58.937 - 104 F CB 37.668 - 104 F N 120.511 - 113 D HN 8.040 - 113 D C 175.247 - 113 D CA 53.564 - 113 D CB 43.899 - 113 D N 119.039 - 114 I HN 7.585 - 114 I C 177.076 - 114 I CA 61.564 - 114 I CB 38.172 - 114 I N 123.626 - 115 S HN 8.430 - 115 S C 176.514 - 115 S CA 60.355 - 115 S CB 62.988 - 115 S N 114.925 - 116 M HN 7.859 - 116 M C 175.943 - 116 M CA 56.374 - 116 M CB 32.950 - 116 M N 120.578 - 117 I HN 7.721 - 117 I C 176.968 - 117 I CA 64.905 - 117 I CB 37.458 - 117 I N 119.781 - 118 G C 174.760 - 118 G CA 45.849 - 119 Q HN 7.873 - 119 Q C 175.731 - 119 Q CA 56.836 - 119 Q CB 27.642 - 119 Q N 120.523 - 120 F HN 7.220 - 120 F C 176.228 - 120 F CA 57.652 - 120 F CB 39.855 - 120 F N 116.061 - 121 G HN 7.601 - 121 G C 177.747 - 121 G CA 45.925 - 121 G N 109.661 - 122 V HN 6.471 - 122 V C 176.833 - 122 V CA 59.755 - 122 V CB 31.169 - 122 V N 108.593 - 123 G HN 8.618 - 123 G C 176.696 - 123 G CA 46.794 - 123 G N 108.120 - 124 F C 176.847 - 124 F CA 56.422 - 124 F CB 37.790 - 125 Y HN 7.002 - 125 Y C 175.152 - 125 Y CA 59.014 - 125 Y CB 35.965 - 125 Y N 122.051 - 126 S C 177.079 - 126 S CA 61.763 - 126 S CB 62.912 - 127 A HN 7.884 - 127 A C 173.632 - 127 A CA 54.913 - 127 A CB 18.408 - 127 A N 125.772 - 128 Y HN 7.280 - 128 Y C 176.912 - 128 Y CA 60.652 - 128 Y CB 36.151 - 128 Y N 112.393 - 129 L HN 7.940 - 129 L C 173.686 - 129 L CA 57.359 - 129 L CB 43.526 - 129 L N 118.983 - 130 V HN 6.482 - 130 V C 178.958 - 130 V CA 60.052 - 130 V CB 33.509 - 130 V N 103.061 - 131 A HN 7.558 - 131 A C 176.736 - 131 A CA 50.496 - 131 A CB 21.605 - 131 A N 124.778 - 132 E HN 8.425 - 132 E C 176.974 - 132 E CA 55.616 - 132 E CB 30.675 - 132 E N 118.443 - 133 K HN 7.319 - 133 K C 179.333 - 133 K CA 55.517 - 133 K CB 35.299 - 133 K N 117.432 - 134 V HN 7.922 - 134 V C 178.176 - 134 V CA 61.403 - 134 V CB 35.422 - 134 V N 126.054 - 135 T HN 8.976 - 135 T C 179.029 - 135 T CA 61.292 - 135 T CB 70.572 - 135 T N 125.306 - 136 V HN 10.349 - 136 V C 177.783 - 136 V CA 61.008 - 136 V CB 34.432 - 136 V N 128.763 - 137 I HN 9.516 - 137 I C 176.914 - 137 I CA 58.861 - 137 I CB 39.260 - 137 I N 129.033 - 138 T HN 9.072 - 138 T C 175.901 - 138 T CA 59.479 - 138 T CB 71.132 - 138 T N 122.523 - 139 K HN 8.778 - 139 K C 180.224 - 139 K CA 54.594 - 139 K CB 36.716 - 139 K N 127.758 - 140 H HN 9.553 - 140 H C 175.632 - 140 H CA 54.058 - 140 H CB 34.503 - 140 H N 132.405 - 141 N HN 9.521 - 141 N C 174.890 - 141 N CA 55.718 - 141 N CB 38.140 - 141 N N 126.593 - 142 D C 176.758 - 142 D CA 54.378 - 142 D CB 40.427 - 143 D HN 8.251 - 143 D C 178.337 - 143 D CA 52.307 - 143 D CB 45.745 - 143 D N 124.190 - 144 E HN 9.245 - 144 E C 179.399 - 144 E CA 54.132 - 144 E CB 30.609 - 144 E N 118.095 - 145 Q HN 8.014 - 145 Q C 176.163 - 145 Q CA 55.946 - 145 Q CB 30.510 - 145 Q N 119.916 - 146 Y HN 8.584 - 146 Y C 178.685 - 146 Y CA 58.146 - 146 Y CB 44.558 - 146 Y N 125.085 - 147 A HN 9.178 - 147 A C 176.571 - 147 A CA 50.265 - 147 A CB 21.737 - 147 A N 120.062 - 148 W HN 10.232 - 148 W C 176.297 - 148 W CA 55.014 - 148 W CB 35.723 - 148 W N 130.431 - 149 E HN 8.619 - 149 E C 177.065 - 149 E CA 56.077 - 149 E CB 34.367 - 149 E N 126.850 - 150 S HN 8.164 - 150 S C 175.320 - 150 S CA 59.344 - 150 S CB 66.230 - 150 S N 114.094 - 154 G C 177.839 - 154 G CA 44.992 - 155 S HN 7.659 - 155 S C 180.711 - 155 S CA 56.828 - 155 S CB 67.175 - 155 S N 116.128 - 156 F HN 8.689 - 156 F C 180.046 - 156 F CA 54.751 - 156 F CB 41.624 - 156 F N 119.950 - 157 T HN 8.685 - 157 T C 177.701 - 157 T CA 58.622 - 157 T CB 72.484 - 157 T N 110.756 - 158 V HN 8.734 - 158 V C 177.467 - 158 V CA 61.337 - 158 V CB 36.246 - 158 V N 118.871 - 159 R HN 9.107 - 159 R C 176.842 - 159 R CA 53.704 - 159 R CB 34.013 - 159 R N 125.073 - 160 T HN 8.730 - 160 T C 177.745 - 160 T CA 63.402 - 160 T CB 68.791 - 160 T N 118.095 - 161 D HN 8.481 - 161 D C 176.167 - 161 D CA 54.201 - 161 D CB 43.547 - 161 D N 126.752 - 165 P C 174.529 - 165 P CA 63.024 - 165 P CB 32.124 - 166 M HN 9.295 - 166 M C 175.778 - 166 M CA 54.693 - 166 M CB 34.906 - 166 M N 124.484 - 167 G HN 8.455 - 167 G C 178.482 - 167 G CA 46.189 - 167 G N 111.822 - 168 R HN 7.308 - 168 R C 177.724 - 168 R CA 56.803 - 168 R CB 30.254 - 168 R N 120.410 - 169 G HN 9.051 - 169 G CA 43.123 - 169 G N 115.915 - 170 T HN 7.635 - 170 T C 181.341 - 170 T CA 61.952 - 170 T CB 72.352 - 170 T N 116.510 - 171 K HN 9.912 - 171 K C 178.832 - 171 K CA 54.165 - 171 K CB 35.463 - 171 K N 128.653 - 172 V HN 9.066 - 172 V C 177.947 - 172 V CA 61.832 - 172 V CB 33.114 - 172 V N 126.936 - 173 I HN 9.858 - 173 I C 177.388 - 173 I CA 61.399 - 173 I CB 39.524 - 173 I N 128.261 - 174 L HN 8.760 - 174 L C 177.059 - 174 L CA 53.634 - 174 L CB 42.108 - 174 L N 126.201 - 175 H HN 8.204 - 175 H C 176.860 - 175 H CA 55.245 - 175 H CB 27.975 - 175 H N 125.600 - 176 L HN 7.884 - 176 L C 174.456 - 176 L CA 55.777 - 176 L CB 41.779 - 176 L N 124.006 - 177 K HN 8.324 - 177 K C 174.054 - 177 K CA 56.737 - 177 K CB 33.914 - 177 K N 120.894 - 178 E HN 8.892 - 178 E C 176.031 - 178 E CA 59.341 - 178 E CB 29.587 - 178 E N 121.006 - 179 D HN 8.254 - 179 D C 174.931 - 179 D CA 53.102 - 179 D CB 39.250 - 179 D N 113.655 - 180 Q HN 7.746 - 180 Q C 176.368 - 180 Q CA 53.770 - 180 Q CB 27.510 - 180 Q N 119.028 - 181 T HN 7.299 - 181 T C 174.946 - 181 T CA 63.996 - 181 T CB 68.264 - 181 T N 106.915 - 182 E HN 8.743 - 182 E C 175.740 - 182 E CA 58.418 - 182 E CB 28.400 - 182 E N 124.398 - 183 Y HN 6.531 - 183 Y C 180.812 - 183 Y CA 59.465 - 183 Y CB 36.877 - 183 Y N 115.139 - 184 L HN 7.168 - 184 L C 175.816 - 184 L CA 53.106 - 184 L CB 42.207 - 184 L N 111.436 - 185 E HN 7.176 - 185 E C 175.289 - 185 E CA 54.737 - 185 E CB 29.895 - 185 E N 116.937 - 186 E C 174.916 - 186 E CA 60.254 - 186 E CB 29.544 - 187 R HN 8.759 - 187 R C 173.962 - 187 R CA 59.308 - 187 R CB 29.496 - 187 R N 116.566 - 188 R HN 6.644 - 188 R C 174.223 - 188 R CA 56.737 - 188 R CB 30.287 - 188 R N 119.826 - 189 I HN 7.987 - 189 I C 174.284 - 189 I CA 65.520 - 189 I CB 38.106 - 189 I N 118.117 - 190 K HN 8.313 - 190 K C 172.909 - 190 K CA 60.297 - 190 K CB 32.167 - 190 K N 117.151 - 191 E HN 7.580 - 191 E C 173.340 - 191 E CA 58.946 - 191 E CB 29.059 - 191 E N 118.984 - 192 I HN 7.753 - 192 I C 173.751 - 192 I CA 65.257 - 192 I CB 38.403 - 192 I N 121.523 - 193 V HN 8.262 - 193 V C 173.858 - 193 V CA 66.646 - 193 V CB 31.795 - 193 V N 121.085 - 194 K HN 7.786 - 194 K C 174.445 - 194 K CA 58.583 - 194 K CB 32.167 - 194 K N 119.163 - 195 K HN 7.382 - 195 K C 173.916 - 195 K CA 58.484 - 195 K CB 33.452 - 195 K N 116.836 - 196 H HN 7.709 - 196 H C 174.867 - 196 H CA 56.926 - 196 H CB 33.448 - 196 H N 113.779 - 197 S HN 8.051 - 197 S C 176.724 - 197 S CA 58.553 - 197 S CB 63.592 - 197 S N 115.948 - 202 Y HN 6.619 - 202 Y C 180.296 - 202 Y CA 55.520 - 202 Y CB 40.514 - 202 Y N 118.185 - 203 P C 176.901 - 203 P CA 63.156 - 203 P CB 31.926 - 204 I HN 7.921 - 204 I C 175.880 - 204 I CA 60.015 - 204 I CB 40.117 - 204 I N 123.834 - 205 T HN 8.584 - 205 T C 179.946 - 205 T CA 60.996 - 205 T CB 70.275 - 205 T N 123.368 - 206 L HN 8.528 - 206 L C 176.725 - 206 L CA 53.831 - 206 L CB 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0.84278767151 T -206 0.832495473404 L -207 0.792825090368 F -208 0.749116974488 V -209 0.726825433759 E - -pH -7.50 diff --git a/train_model/shifts/7055.tab b/train_model/shifts/7055.tab deleted file mode 100644 index ba6073b..0000000 --- a/train_model/shifts/7055.tab +++ /dev/null @@ -1,1309 +0,0 @@ - -DATA SEQUENCE MAEPLLVVGL GNPGANYART RHNLGFVVAD LLAARLGAKF KAHKRSGAEV -DATA SEQUENCE ATGRSAGRSL VLAKPRCYMN ESGRQIGPLA KFYSVAPANI IVIHDDLDLE -DATA SEQUENCE FGRIRLKIGG GEGGHNGLRS VVAALGTKDF QRVRIGIGRP PGRKDPAAFV -DATA SEQUENCE LENFTPAERA EVPTICEQAA DATELLIEQG MEPAQNRVHA W - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 4 P HA 4.911 - 4 P C 174.986 - 4 P CA 62.924 - 4 P CB 32.445 - 4 P CG 27.140 - 5 L HN 7.721 - 5 L HA 5.093 - 5 L C 174.943 - 5 L CA 53.833 - 5 L CB 45.494 - 5 L CG 27.056 - 5 L N 118.002 - 6 L HN 8.259 - 6 L HA 5.383 - 6 L C 173.406 - 6 L CA 52.824 - 6 L CB 45.919 - 6 L CG 27.477 - 6 L N 124.301 - 7 V HN 9.502 - 7 V HA 5.073 - 7 V C 173.996 - 7 V CA 60.571 - 7 V CB 32.933 - 7 V N 128.336 - 8 V HN 9.852 - 8 V HA 5.144 - 8 V C 175.344 - 8 V CA 59.561 - 8 V CB 35.224 - 8 V N 126.853 - 9 G HN 8.619 - 9 G HA2 4.747 - 9 G HA3 3.287 - 9 G C 171.575 - 9 G CA 44.487 - 9 G N 112.764 - 10 L HN 7.287 - 10 L HA 4.876 - 10 L C 175.554 - 10 L CA 54.003 - 10 L CB 42.298 - 10 L CG 26.298 - 10 L N 119.810 - 11 G HN 7.244 - 11 G HA2 3.700 - 11 G HA3 1.676 - 11 G C 170.227 - 11 G CA 44.066 - 11 G N 108.886 - 12 N HN 9.150 - 12 N C 173.364 - 12 N CA 50.138 - 12 N CB 41.238 - 12 N N 116.554 - 16 N HA 4.496 - 16 N C 176.496 - 16 N CA 55.088 - 16 N CB 36.656 - 17 Y HN 7.458 - 17 Y HA 4.830 - 17 Y C 177.975 - 17 Y CA 58.129 - 17 Y CB 39.014 - 17 Y N 116.552 - 18 A HN 7.416 - 18 A HA 4.518 - 18 A C 179.094 - 18 A CA 55.587 - 18 A CB 19.561 - 18 A N 124.051 - 19 R HN 8.792 - 19 R HA 4.966 - 19 R C 175.680 - 19 R CA 54.845 - 19 R CB 29.413 - 19 R CG 27.298 - 19 R N 115.691 - 20 T HN 7.523 - 20 T HA 4.616 - 20 T C 177.386 - 20 T CA 60.990 - 20 T CB 73.021 - 20 T N 108.701 - 21 R HN 7.423 - 21 R HA 4.689 - 21 R C 176.628 - 21 R CA 60.201 - 21 R CB 29.778 - 21 R CG 25.877 - 21 R N 120.855 - 22 H HN 8.100 - 22 H HA 5.043 - 22 H C 173.507 - 22 H CA 52.908 - 22 H CB 29.666 - 22 H N 114.509 - 23 N HN 7.625 - 23 N HA 4.930 - 23 N C 176.896 - 23 N CA 52.710 - 23 N CB 39.856 - 23 N N 116.614 - 24 L HN 7.649 - 24 L HA 4.242 - 24 L C 178.418 - 24 L CA 58.887 - 24 L CB 43.645 - 24 L CG 26.382 - 24 L N 120.465 - 25 G HN 9.409 - 25 G HA2 4.280 - 25 G HA3 3.537 - 25 G C 176.291 - 25 G CA 48.352 - 25 G N 104.517 - 26 F HN 7.259 - 26 F HA 4.240 - 26 F C 177.175 - 26 F CA 58.803 - 26 F CB 37.414 - 26 F N 123.100 - 27 V HN 7.778 - 27 V HA 3.899 - 27 V C 179.970 - 27 V CA 66.635 - 27 V CB 31.435 - 27 V N 119.374 - 28 V HN 8.480 - 28 V HA 3.672 - 28 V C 177.533 - 28 V CA 66.971 - 28 V CB 31.603 - 28 V N 119.674 - 29 A HN 8.692 - 29 A HA 4.089 - 29 A C 178.971 - 29 A CA 56.144 - 29 A CB 16.866 - 29 A N 123.678 - 30 D HN 8.629 - 30 D HA 4.734 - 30 D C 180.165 - 30 D CA 57.793 - 30 D CB 39.856 - 30 D N 118.579 - 31 L HN 8.154 - 31 L HA 4.262 - 31 L C 178.291 - 31 L CA 57.959 - 31 L CB 42.214 - 31 L CG 26.635 - 31 L N 124.114 - 32 L HN 8.214 - 32 L HA 3.940 - 32 L C 178.270 - 32 L CA 58.118 - 32 L CB 42.195 - 32 L CG 26.709 - 32 L N 121.946 - 33 A HN 8.584 - 33 A HA 3.630 - 33 A C 179.176 - 33 A CA 55.790 - 33 A CB 17.624 - 33 A N 121.585 - 34 A HN 7.858 - 34 A HA 4.315 - 34 A C 181.934 - 34 A CA 54.592 - 34 A CB 17.540 - 34 A N 119.919 - 35 R HN 8.365 - 35 R HA 4.153 - 35 R C 178.691 - 35 R CA 59.898 - 35 R CB 30.592 - 35 R CG 27.140 - 35 R N 120.380 - 36 L HN 7.884 - 36 L HA 4.386 - 36 L C 177.533 - 36 L CA 54.929 - 36 L CB 42.635 - 36 L CG 25.287 - 36 L N 117.300 - 37 G HN 7.973 - 37 G HA2 3.950 - 37 G HA3 3.803 - 37 G C 173.891 - 37 G CA 46.087 - 37 G N 110.037 - 38 A HN 8.303 - 38 A HA 4.704 - 38 A C 175.259 - 38 A CA 50.240 - 38 A CB 22.087 - 38 A N 123.771 - 39 K HN 8.247 - 39 K HA 4.541 - 39 K C 176.165 - 39 K CA 54.171 - 39 K CB 34.635 - 39 K CG 24.445 - 39 K N 119.997 - 40 F HN 8.629 - 40 F HA 4.362 - 40 F C 176.628 - 40 F CA 59.814 - 40 F CB 40.361 - 40 F N 121.767 - 41 K HN 9.201 - 41 K HA 4.824 - 41 K C 175.575 - 41 K CA 54.761 - 41 K CB 36.235 - 41 K CG 29.161 - 41 K N 122.510 - 42 A HN 8.734 - 42 A HA 4.238 - 42 A C 176.923 - 42 A CA 53.809 - 42 A CB 18.382 - 42 A N 125.492 - 43 H HN 9.051 - 43 H C 175.238 - 43 H CA 56.335 - 43 H CB 31.975 - 43 H N 126.904 - 44 K HA 3.925 - 44 K C 178.559 - 44 K CA 59.645 - 44 K CB 32.024 - 44 K CG 24.698 - 45 R HN 7.983 - 45 R HA 4.102 - 45 R C 176.881 - 45 R CA 58.045 - 45 R CB 29.750 - 45 R CG 27.224 - 45 R N 115.632 - 46 S HN 7.933 - 46 S HA 4.633 - 46 S C 174.901 - 46 S CA 59.898 - 46 S CB 65.203 - 46 S N 111.845 - 47 G HN 8.554 - 47 G HA2 4.439 - 47 G HA3 3.643 - 47 G C 173.659 - 47 G CA 45.245 - 47 G N 112.207 - 48 A HN 8.014 - 48 A HA 4.570 - 48 A C 175.449 - 48 A CA 51.455 - 48 A CB 19.365 - 48 A N 122.212 - 49 E HN 8.437 - 49 E HA 5.045 - 49 E C 175.849 - 49 E CA 55.603 - 49 E CB 32.064 - 49 E CG 36.403 - 49 E N 117.613 - 50 V HN 9.237 - 50 V HA 5.702 - 50 V C 174.817 - 50 V CA 59.982 - 50 V CB 37.077 - 50 V N 118.722 - 51 A HN 9.525 - 51 A HA 4.851 - 51 A C 175.575 - 51 A CA 49.877 - 51 A CB 21.245 - 51 A N 130.884 - 52 T HN 8.365 - 52 T HA 5.171 - 52 T C 173.764 - 52 T CA 59.477 - 52 T CB 71.098 - 52 T N 111.567 - 53 G HN 8.270 - 53 G HA2 4.287 - 53 G HA3 3.676 - 53 G C 171.238 - 53 G CA 45.300 - 53 G N 107.142 - 54 R HN 8.629 - 54 R HA 5.317 - 54 R C 174.817 - 54 R CA 55.014 - 54 R CB 33.560 - 54 R CG 26.877 - 54 R N 121.767 - 55 S HN 8.503 - 55 S HA 4.572 - 55 S C 174.222 - 55 S CA 57.456 - 55 S CB 64.950 - 55 S N 116.785 - 56 A HN 9.211 - 56 A HA 4.140 - 56 A C 177.281 - 56 A CA 52.999 - 56 A CB 17.203 - 56 A N 129.704 - 57 G HN 8.686 - 57 G HA2 4.070 - 57 G HA3 3.606 - 57 G C 173.933 - 57 G CA 45.329 - 57 G N 104.369 - 58 R HN 8.280 - 58 R HA 4.680 - 58 R C 175.344 - 58 R CA 54.003 - 58 R CB 31.776 - 58 R CG 26.129 - 58 R N 121.775 - 59 S HN 8.717 - 59 S HA 4.630 - 59 S C 172.391 - 59 S CA 59.224 - 59 S CB 63.519 - 59 S N 119.540 - 60 L HN 8.638 - 60 L HA 5.117 - 60 L C 175.386 - 60 L CA 53.414 - 60 L CB 45.666 - 60 L CG 25.708 - 60 L N 124.190 - 61 V HN 8.611 - 61 V HA 4.273 - 61 V C 173.680 - 61 V CA 61.551 - 61 V CB 33.119 - 61 V N 125.151 - 62 L HN 9.232 - 62 L HA 5.591 - 62 L C 176.059 - 62 L CA 52.992 - 62 L CB 44.487 - 62 L CG 28.096 - 62 L N 128.202 - 63 A HN 9.556 - 63 A HA 5.917 - 63 A C 175.344 - 63 A CA 50.368 - 63 A CB 24.782 - 63 A N 123.756 - 64 K HN 8.462 - 64 K C 173.849 - 64 K CA 53.133 - 64 K CB 34.820 - 64 K N 118.713 - 65 P HA 4.725 - 65 P C 175.175 - 65 P CA 62.677 - 65 P CB 32.866 - 65 P CG 28.150 - 66 R HN 9.467 - 66 R HA 4.673 - 66 R C 175.112 - 66 R CA 54.929 - 66 R CB 31.182 - 66 R CG 27.645 - 66 R N 120.399 - 67 C HN 7.472 - 67 C HA 4.851 - 67 C C 172.122 - 67 C CA 54.256 - 67 C CB 30.677 - 67 C N 115.959 - 68 Y HN 8.379 - 68 Y HA 4.636 - 68 Y C 178.249 - 68 Y CA 59.645 - 68 Y CB 38.171 - 68 Y N 117.038 - 69 M HN 8.380 - 69 M C 179.133 - 69 M CA 58.571 - 69 M CB 33.001 - 69 M CG 31.266 - 69 M N 120.173 - 70 N HN 8.777 - 70 N HA 4.478 - 70 N C 175.512 - 70 N CA 55.266 - 70 N CB 37.213 - 70 N N 116.448 - 71 E HN 8.143 - 71 E HA 4.869 - 71 E C 176.881 - 71 E CA 55.519 - 71 E CB 30.929 - 71 E CG 36.571 - 71 E N 117.752 - 72 S HN 7.823 - 72 S HA 4.100 - 72 S C 177.359 - 72 S CA 63.603 - 72 S CB 63.603 - 72 S N 116.785 - 73 G HN 9.507 - 73 G HA2 3.886 - 73 G HA3 3.333 - 73 G C 174.143 - 73 G CA 48.108 - 73 G N 110.185 - 74 R HN 8.205 - 74 R HA 4.311 - 74 R C 177.323 - 74 R CA 58.200 - 74 R CB 29.367 - 74 R CG 27.352 - 74 R N 119.198 - 75 Q HN 7.402 - 75 Q HA 4.806 - 75 Q C 176.733 - 75 Q CA 57.287 - 75 Q CB 29.245 - 75 Q CG 33.792 - 75 Q N 114.010 - 76 I HN 8.079 - 76 I HA 3.755 - 76 I C 176.544 - 76 I CA 63.098 - 76 I CB 37.329 - 76 I N 118.672 - 77 G HN 8.696 - 77 G C 175.322 - 77 G CA 48.232 - 77 G N 106.382 - 78 P HA 4.310 - 78 P C 178.986 - 78 P CA 65.119 - 78 P CB 32.192 - 78 P CG 27.982 - 79 L HN 7.518 - 79 L HA 4.081 - 79 L C 177.449 - 79 L CA 58.382 - 79 L CB 42.466 - 79 L CG 26.550 - 79 L N 119.576 - 80 A HN 8.378 - 80 A HA 3.985 - 80 A C 179.786 - 80 A CA 55.454 - 80 A CB 17.203 - 80 A N 120.916 - 81 K HN 7.745 - 81 K HA 4.249 - 81 K C 180.060 - 81 K CA 58.382 - 81 K CB 32.192 - 81 K CG 24.685 - 81 K N 116.614 - 82 F HN 8.584 - 82 F HA 4.249 - 82 F C 177.323 - 82 F CA 60.993 - 82 F CB 38.761 - 82 F N 121.585 - 83 Y HN 7.795 - 83 Y HA 4.510 - 83 Y C 173.596 - 83 Y CA 59.561 - 83 Y CB 39.098 - 83 Y N 115.164 - 84 S HN 7.858 - 84 S HA 4.244 - 84 S C 173.401 - 84 S CA 58.719 - 84 S CB 61.322 - 84 S N 115.522 - 85 V HN 8.540 - 85 V HA 4.303 - 85 V C 175.449 - 85 V CA 61.125 - 85 V CB 33.203 - 85 V N 120.696 - 86 A HN 8.897 - 86 A C 176.902 - 86 A CA 50.223 - 86 A CB 17.877 - 86 A N 132.065 - 87 P HA 4.147 - 87 P C 175.638 - 87 P CA 65.961 - 87 P CB 31.687 - 87 P CG 27.898 - 88 A HN 7.853 - 88 A HA 4.347 - 88 A C 178.397 - 88 A CA 54.232 - 88 A CB 18.719 - 88 A N 114.213 - 89 N HN 8.433 - 89 N HA 4.861 - 89 N C 171.507 - 89 N CA 52.403 - 89 N CB 39.940 - 89 N N 115.733 - 90 I HN 7.721 - 90 I HA 5.006 - 90 I C 174.312 - 90 I CA 60.824 - 90 I CB 38.508 - 90 I N 120.107 - 91 I HN 9.378 - 91 I HA 4.710 - 91 I C 174.396 - 91 I CA 59.898 - 91 I CB 41.119 - 91 I N 127.604 - 92 V HN 9.445 - 92 V HA 5.073 - 92 V C 174.396 - 92 V CA 60.993 - 92 V CB 33.456 - 92 V N 127.681 - 93 I HN 9.279 - 93 I HA 5.073 - 93 I C 175.154 - 93 I CA 60.571 - 93 I CB 39.350 - 93 I N 129.213 - 94 H HN 8.850 - 94 H HA 5.524 - 94 H C 171.806 - 94 H CA 54.091 - 94 H CB 32.613 - 94 H N 121.866 - 95 D HN 9.943 - 95 D HA 5.315 - 95 D C 178.186 - 95 D CA 52.824 - 95 D CB 41.708 - 95 D N 116.848 - 96 D HN 9.153 - 96 D HA 5.591 - 96 D C 176.417 - 96 D CA 53.498 - 96 D CB 46.508 - 96 D N 125.127 - 97 L HN 9.207 - 97 L HA 4.628 - 97 L C 177.323 - 97 L CA 56.782 - 97 L CB 44.066 - 97 L CG 26.541 - 97 L N 130.133 - 98 D HN 9.048 - 98 D HA 4.817 - 98 D C 175.070 - 98 D CA 54.592 - 98 D CB 40.782 - 98 D N 116.659 - 99 L HN 7.256 - 99 L HA 3.790 - 99 L C 174.796 - 99 L CA 52.516 - 99 L CB 46.539 - 99 L N 120.824 - 100 E HN 8.632 - 100 E HA 4.125 - 100 E C 175.007 - 100 E CA 56.698 - 100 E CB 30.174 - 100 E CG 36.740 - 100 E N 120.737 - 101 F HN 8.763 - 101 F HA 4.072 - 101 F C 176.354 - 101 F CA 59.224 - 101 F CB 39.014 - 101 F N 121.694 - 102 G HN 8.445 - 102 G HA2 3.835 - 102 G HA3 2.865 - 102 G C 172.396 - 102 G CA 45.245 - 102 G N 115.459 - 103 R HN 8.030 - 103 R HA 4.547 - 103 R C 174.838 - 103 R CA 54.845 - 103 R CB 30.677 - 103 R CG 26.803 - 103 R N 120.278 - 104 I HN 8.695 - 104 I HA 5.302 - 104 I C 176.396 - 104 I CA 59.308 - 104 I CB 39.940 - 104 I N 126.612 - 105 R HN 8.951 - 105 R C 173.280 - 105 R CA 52.422 - 105 R CB 35.284 - 105 R CG 29.329 - 105 R N 125.261 - 106 L HN 11.251 - 106 L HA 5.642 - 106 L C 178.186 - 106 L CA 52.992 - 106 L CB 44.908 - 106 L CG 27.813 - 106 L N 123.959 - 107 K HN 8.806 - 107 K HA 4.740 - 107 K C 173.891 - 107 K CA 56.361 - 107 K CB 37.835 - 107 K CG 24.529 - 107 K N 123.240 - 108 I HN 8.605 - 108 I HA 4.725 - 108 I C 175.575 - 108 I CA 59.983 - 108 I CB 39.940 - 108 I N 122.692 - 109 G HN 7.402 - 109 G HA2 3.929 - 109 G HA3 3.776 - 109 G C 172.248 - 109 G CA 44.656 - 109 G N 114.010 - 110 G HN 8.046 - 110 G C 174.586 - 110 G CA 44.070 - 110 G N 104.155 - 111 G HA2 4.094 - 111 G HA3 3.887 - 111 G C 175.386 - 111 G CA 44.908 - 112 E HN 8.768 - 112 E HA 4.347 - 112 E C 178.285 - 112 E CA 57.035 - 112 E CB 29.761 - 112 E CG 37.161 - 112 E N 117.459 - 113 G HN 8.917 - 113 G HA2 3.983 - 113 G HA3 3.983 - 113 G C 176.123 - 113 G CA 47.226 - 113 G N 111.511 - 114 G HN 8.717 - 114 G HA2 4.057 - 114 G HA3 3.731 - 114 G C 174.017 - 114 G CA 45.329 - 114 G N 107.448 - 115 H HN 8.033 - 115 H C 176.354 - 115 H CA 57.820 - 115 H CB 32.554 - 115 H N 123.552 - 116 N HA 4.451 - 116 N C 177.843 - 116 N CA 56.277 - 116 N CB 36.319 - 117 G HN 9.551 - 117 G HA2 4.142 - 117 G HA3 4.142 - 117 G C 175.238 - 117 G CA 47.014 - 117 G N 114.533 - 118 L HN 8.185 - 118 L HA 3.977 - 118 L C 178.818 - 118 L CA 58.045 - 118 L CB 42.214 - 118 L N 124.020 - 119 R HN 8.437 - 119 R HA 3.985 - 119 R C 178.165 - 119 R CA 60.150 - 119 R CB 30.256 - 119 R CG 27.394 - 119 R N 117.613 - 120 S HN 7.321 - 120 S HA 4.332 - 120 S C 178.165 - 120 S CA 60.824 - 120 S CB 63.435 - 120 S N 113.187 - 121 V HN 8.164 - 121 V HA 3.437 - 121 V C 176.838 - 121 V CA 68.235 - 121 V CB 31.182 - 121 V N 122.399 - 122 V HN 8.771 - 122 V HA 4.042 - 122 V C 179.428 - 122 V CA 66.214 - 122 V CB 32.277 - 122 V N 120.806 - 123 A HN 7.874 - 123 A HA 4.191 - 123 A C 179.702 - 123 A CA 54.671 - 123 A CB 17.961 - 123 A N 120.528 - 124 A HN 7.778 - 124 A HA 4.274 - 124 A C 179.891 - 124 A CA 54.207 - 124 A CB 20.150 - 124 A N 119.374 - 125 L HN 8.587 - 125 L HA 4.376 - 125 L C 178.354 - 125 L CA 55.182 - 125 L CB 42.550 - 125 L CG 26.550 - 125 L N 115.143 - 126 G HN 8.325 - 126 G HA2 4.049 - 126 G HA3 3.839 - 126 G C 173.238 - 126 G CA 45.582 - 126 G N 107.365 - 127 T HN 7.517 - 127 T HA 4.778 - 127 T C 170.332 - 127 T CA 59.056 - 127 T CB 68.066 - 127 T N 111.975 - 128 K HN 8.253 - 128 K HA 4.483 - 128 K C 178.860 - 128 K CA 56.108 - 128 K CB 33.119 - 128 K CG 25.287 - 128 K N 121.182 - 129 D HN 8.788 - 129 D HA 4.507 - 129 D C 173.528 - 129 D CA 55.940 - 129 D CB 38.929 - 129 D N 126.758 - 130 F HN 7.679 - 130 F HA 5.382 - 130 F C 176.123 - 130 F CA 54.677 - 130 F CB 41.708 - 130 F N 117.456 - 131 Q HN 9.077 - 131 Q HA 4.740 - 131 Q C 175.596 - 131 Q CA 56.614 - 131 Q CB 31.016 - 131 Q CG 35.308 - 131 Q N 121.719 - 132 R HN 9.467 - 132 R HA 5.996 - 132 R C 175.049 - 132 R CA 55.856 - 132 R CB 32.024 - 132 R CG 27.477 - 132 R N 120.399 - 133 V HN 8.719 - 133 V HA 4.169 - 133 V C 172.749 - 133 V CA 62.677 - 133 V CB 32.361 - 133 V N 123.837 - 134 R HN 8.886 - 134 R HA 4.249 - 134 R C 175.365 - 134 R CA 53.919 - 134 R CB 32.833 - 134 R CG 28.740 - 134 R N 124.336 - 135 I HN 8.584 - 135 I HA 4.431 - 135 I C 176.207 - 135 I CA 60.319 - 135 I CB 38.592 - 135 I N 121.585 - 136 G HN 9.554 - 136 G HA2 4.566 - 136 G HA3 3.818 - 136 G C 175.091 - 136 G CA 49.119 - 136 G N 116.448 - 137 I HN 8.132 - 137 I HA 5.315 - 137 I C 176.601 - 137 I CA 60.908 - 137 I CB 41.035 - 137 I N 113.854 - 138 G HN 8.750 - 138 G HA2 4.326 - 138 G HA3 3.922 - 138 G C 169.048 - 138 G CA 45.329 - 138 G N 112.912 - 139 R HN 7.601 - 139 R C 175.217 - 139 R CA 52.876 - 139 R CB 29.686 - 139 R N 111.771 - 143 R HA 4.401 - 143 R C 175.864 - 143 R CA 55.266 - 143 R CB 28.992 - 143 R CG 26.971 - 144 K HN 7.675 - 144 K HA 4.191 - 144 K C 175.196 - 144 K CA 56.361 - 144 K CB 32.445 - 144 K CG 28.992 - 144 K N 122.414 - 145 D HN 8.645 - 145 D C 176.186 - 145 D CA 52.277 - 145 D CB 42.265 - 145 D N 127.086 - 146 P HA 4.281 - 146 P C 177.365 - 146 P CA 65.708 - 146 P CB 32.227 - 146 P CG 27.308 - 147 A HN 8.331 - 147 A HA 4.117 - 147 A C 179.176 - 147 A CA 54.326 - 147 A CB 18.129 - 147 A N 119.187 - 148 A HN 7.320 - 148 A HA 4.341 - 148 A C 180.081 - 148 A CA 53.631 - 148 A CB 18.803 - 148 A N 118.563 - 149 F HN 8.168 - 149 F HA 4.259 - 149 F C 178.102 - 149 F CA 60.235 - 149 F CB 40.952 - 149 F N 119.046 - 150 V HN 7.812 - 150 V HA 3.854 - 150 V C 174.775 - 150 V CA 64.024 - 150 V CB 30.761 - 150 V N 108.383 - 151 L HN 6.977 - 151 L HA 4.577 - 151 L C 175.049 - 151 L CA 53.582 - 151 L CB 41.371 - 151 L CG 25.470 - 151 L N 118.812 - 152 E HN 6.949 - 152 E HA 4.461 - 152 E C 176.016 - 152 E CA 54.424 - 152 E CB 31.856 - 152 E CG 36.319 - 152 E N 118.937 - 153 N HN 8.221 - 153 N HA 4.751 - 153 N C 175.680 - 153 N CA 52.656 - 153 N CB 38.845 - 153 N N 117.269 - 154 F HN 7.583 - 154 F HA 4.439 - 154 F C 177.028 - 154 F CA 60.066 - 154 F CB 38.761 - 154 F N 117.284 - 155 T HN 9.546 - 155 T C 173.343 - 155 T CA 61.262 - 155 T CB 67.595 - 155 T N 115.459 - 156 P HA 4.212 - 156 P C 178.944 - 156 P CA 66.719 - 156 P CB 31.435 - 156 P CG 28.150 - 157 A HN 8.225 - 157 A HA 4.258 - 157 A C 181.049 - 157 A CA 54.749 - 157 A CB 18.466 - 157 A N 119.046 - 158 E HN 7.652 - 158 E HA 3.884 - 158 E C 179.955 - 158 E CA 58.298 - 158 E CB 30.929 - 158 E CG 35.813 - 158 E N 118.716 - 159 R HN 9.379 - 159 R HA 3.817 - 159 R C 177.681 - 159 R CA 59.224 - 159 R CB 30.003 - 159 R CG 27.392 - 159 R N 119.101 - 160 A HN 7.317 - 160 A HA 4.296 - 160 A C 178.565 - 160 A CA 54.148 - 160 A CB 18.635 - 160 A N 118.875 - 161 E HN 7.820 - 161 E HA 4.768 - 161 E C 177.028 - 161 E CA 55.687 - 161 E CB 31.435 - 161 E CG 35.392 - 161 E N 114.914 - 162 V HN 7.649 - 162 V C 173.996 - 162 V CA 68.622 - 162 V CB 30.713 - 162 V N 120.465 - 163 P HA 4.334 - 163 P C 179.239 - 163 P CA 67.140 - 163 P CB 30.677 - 163 P CG 28.571 - 164 T HN 7.445 - 164 T HA 3.999 - 164 T C 176.312 - 164 T CA 66.466 - 164 T CB 68.571 - 164 T N 114.727 - 165 I HN 8.007 - 165 I HA 3.772 - 165 I C 178.165 - 165 I CA 65.371 - 165 I CB 38.429 - 165 I N 124.114 - 166 C HN 8.615 - 166 C HA 4.042 - 166 C C 176.628 - 166 C CA 64.631 - 166 C CB 26.466 - 166 C N 117.059 - 167 E HN 7.984 - 167 E HA 4.244 - 167 E C 178.839 - 167 E CA 59.808 - 167 E CB 29.087 - 167 E CG 36.150 - 167 E N 121.104 - 168 Q HN 8.256 - 168 Q HA 4.103 - 168 Q C 179.070 - 168 Q CA 59.056 - 168 Q CB 28.150 - 168 Q CG 34.635 - 168 Q N 119.613 - 169 A HN 8.991 - 169 A HA 4.169 - 169 A C 180.460 - 169 A CA 55.089 - 169 A CB 18.635 - 169 A N 123.423 - 170 A HN 8.702 - 170 A HA 4.027 - 170 A C 178.754 - 170 A CA 55.810 - 170 A CB 16.361 - 170 A N 125.711 - 171 D HN 8.771 - 171 D HA 4.386 - 171 D C 179.512 - 171 D CA 57.624 - 171 D CB 39.686 - 171 D N 121.275 - 172 A HN 9.265 - 172 A HA 4.036 - 172 A C 178.249 - 172 A CA 54.822 - 172 A CB 19.224 - 172 A N 123.311 - 173 T HN 8.094 - 173 T HA 4.425 - 173 T C 176.349 - 173 T CA 68.066 - 173 T CB 68.066 - 173 T N 115.678 - 174 E HN 8.419 - 174 E HA 3.911 - 174 E C 179.197 - 174 E CA 61.329 - 174 E CB 29.919 - 174 E CG 38.171 - 174 E N 120.733 - 175 L HN 8.128 - 175 L HA 4.319 - 175 L C 180.165 - 175 L CA 58.045 - 175 L CB 42.382 - 175 L CG 25.961 - 175 L N 121.447 - 176 L HN 8.780 - 176 L HA 3.874 - 176 L C 179.759 - 176 L CA 57.877 - 176 L CB 41.961 - 176 L CG 25.708 - 176 L N 120.676 - 177 I HN 8.288 - 177 I HA 3.429 - 177 I C 176.502 - 177 I CA 65.203 - 177 I CB 38.508 - 177 I N 120.871 - 178 E HN 8.064 - 178 E HA 4.013 - 178 E C 178.312 - 178 E CA 59.393 - 178 E CB 31.098 - 178 E CG 36.235 - 178 E N 117.581 - 179 Q HN 8.884 - 179 Q HA 4.569 - 179 Q C 177.070 - 179 Q CA 56.445 - 179 Q CB 30.592 - 179 Q CG 33.961 - 179 Q N 113.796 - 180 G HN 7.812 - 180 G HA2 4.401 - 180 G HA3 3.907 - 180 G C 173.512 - 180 G CA 43.814 - 180 G N 108.385 - 181 M HN 8.175 - 181 M HA 4.259 - 181 M C 176.649 - 181 M CA 58.382 - 181 M CB 30.435 - 181 M CG 30.845 - 181 M N 116.863 - 182 E HN 9.069 - 182 E C 176.228 - 182 E CA 61.605 - 182 E CB 26.777 - 182 E N 118.383 - 183 P HA 4.394 - 183 P C 180.081 - 183 P CA 65.203 - 183 P CB 31.266 - 183 P CG 28.403 - 184 A HN 7.675 - 184 A HA 3.997 - 184 A C 179.344 - 184 A CA 55.096 - 184 A CB 18.129 - 184 A N 118.719 - 185 Q HN 9.051 - 185 Q HA 3.097 - 185 Q C 177.575 - 185 Q CA 59.056 - 185 Q CB 28.571 - 185 Q CG 35.056 - 185 Q N 118.895 - 186 N HN 7.658 - 186 N HA 4.319 - 186 N C 177.175 - 186 N CA 55.771 - 186 N CB 38.256 - 186 N N 115.320 - 187 R HN 7.195 - 187 R HA 4.274 - 187 R C 177.323 - 187 R CA 57.877 - 187 R CB 31.098 - 187 R CG 26.635 - 187 R N 117.128 - 188 V HN 8.615 - 188 V C 178.839 - 188 V CA 64.361 - 188 V CB 31.435 - 188 V N 118.491 - 189 H HN 8.752 - 189 H HA 4.775 - 189 H C 175.175 - 189 H CA 56.455 - 189 H CB 27.561 - 189 H N 118.116 - 190 A HN 7.167 - 190 A HA 4.643 - 190 A C 178.081 - 190 A CA 51.849 - 190 A CB 19.503 - 190 A N 120.107 - 191 W HN 7.756 - 191 W HA 4.895 - 191 W C 176.754 - 191 W CA 56.529 - 191 W CB 29.329 - 191 W N 121.713 - -S2 -4 0.900307836184 P -5 0.909411441777 L -6 0.924336180428 L -7 0.926946385171 V -8 0.918366690398 V -9 0.909072587449 G -10 0.906993467108 L -11 0.910193317787 G -12 0.899138075542 N -16 0.838141000029 N -17 0.848721162566 Y -18 0.85909921122 A -19 0.866787926456 R -20 0.867605573581 T -21 0.857999562317 R -22 0.840422223461 H -23 0.840137540091 N -24 0.849181268174 L -25 0.87476144311 G -26 0.885414045902 F -27 0.896295036445 V -28 0.899180593519 V -29 0.891926535581 A -30 0.876909836474 D -31 0.856724829465 L -32 0.85845158337 L -33 0.866901999374 A -34 0.862010744436 A -35 0.808896080219 R -36 0.767663057226 L -37 0.752038861475 G -38 0.780643914889 A -39 0.799755834092 K -40 0.798412601957 F -41 0.793010444806 K -42 0.802120997652 A -43 0.832848331481 H -44 0.849218492794 K -45 0.82136448706 R -46 0.784444473915 S -47 0.754178424031 G -48 0.790330115758 A -49 0.838856238072 E -50 0.900451174187 V -51 0.898745683435 A -52 0.885947835363 T -53 0.84699122531 G -54 0.813556913058 R -55 0.718194740122 S -56 0.693535412221 A -57 0.685100325833 G -58 0.765812531713 R -59 0.810095985128 S -60 0.862179679908 L -61 0.888044901913 V -62 0.91412114303 L -63 0.916779933801 A -64 0.888719355765 K -65 0.86918678118 P -66 0.857199415805 R -67 0.869908124694 C -68 0.859180007978 Y -69 0.844594227433 M -70 0.835171675018 N -71 0.841899239948 E -72 0.850887824972 S -73 0.838352200686 G -74 0.818771107566 R -75 0.827549023922 Q -76 0.846054132104 I -77 0.874174697626 G -78 0.861487870678 P -79 0.859384960126 L -80 0.858016320467 A -81 0.863710944358 K -82 0.843848494901 F -83 0.797268843523 Y -84 0.747816635441 S -85 0.743954225898 V -86 0.772052476862 A -87 0.820465453362 P -88 0.840277511982 A -89 0.854578866745 N -90 0.871679997397 I -91 0.888797947144 I -92 0.900394199398 V -93 0.899932490786 I -94 0.897767305788 H -95 0.888479894553 D -96 0.867577973762 D -97 0.852635563547 L -98 0.833387834074 D -99 0.829045791118 L -100 0.795576283908 E -101 0.786045252992 F -102 0.793672157701 G -103 0.844752899793 R -104 0.89464828548 I -105 0.923136269809 R -106 0.918658865548 L -107 0.882729818484 K -108 0.83474409548 I -109 0.777597652753 G -110 0.724268503163 G -111 0.703192809447 G -112 0.691724484987 E -113 0.725915746631 G -114 0.764153041891 G -115 0.829726356776 H -116 0.859339943118 N -117 0.864746362369 G -118 0.865590230674 L -119 0.878669498491 R -120 0.895155054226 S -121 0.90135798951 V -122 0.889253787827 V -123 0.852270810037 A -124 0.779465434241 A -125 0.759384125369 L -126 0.767025291066 G -127 0.830822281883 T -128 0.8551996661 K -129 0.868240139888 D -130 0.872996362355 F -131 0.870088046075 Q -132 0.872448083444 R -133 0.831875066432 V -134 0.822432326808 R -135 0.816463746042 I -136 0.84913365582 G -137 0.858349958193 I -138 0.858681368218 G -139 0.848188938975 R -143 0.714893652113 R -144 0.732791890247 K -145 0.798295054197 D -146 0.814800909407 P -147 0.831027714794 A -148 0.837530868917 A -149 0.854981453334 F -150 0.860315508149 V -151 0.841583665505 L -152 0.806035633571 E -153 0.778771384081 N -154 0.791853124128 F -155 0.821330857986 T -156 0.860815337396 P -157 0.875755542909 A -158 0.884026513 E -159 0.869828869463 R -160 0.859532320113 A -161 0.858354702753 E -162 0.876746565182 V -163 0.886866877146 P -164 0.899669049931 T -165 0.90340249628 I -166 0.911344288336 C -167 0.901873847715 E -168 0.889484007052 Q -169 0.88531128583 A -170 0.884854009624 A -171 0.89416057052 D -172 0.892916236154 A -173 0.899137527759 T -174 0.895819013462 E -175 0.886079403653 L -176 0.881127504398 L -177 0.871612917152 I -178 0.861327953763 E -179 0.827533821233 Q -180 0.833098479899 G -181 0.851356212456 M -182 0.892765499738 E -183 0.897109782542 P -184 0.899858156179 A -185 0.894355508625 Q -186 0.878439718827 N -187 0.842456813305 R -188 0.818513795446 V -189 0.789980932869 H -190 0.77757467268 A -191 0.761491637372 W - -pH -6.50 diff --git a/train_model/shifts/7061.tab b/train_model/shifts/7061.tab deleted file mode 100644 index 3791bd6..0000000 --- a/train_model/shifts/7061.tab +++ /dev/null @@ -1,680 +0,0 @@ -REMARK 15 M HN 8.910 34.717 19.618 -REMARK 15 M HA 4.620 34.717 19.618 -REMARK 15 M CA 54.730 34.717 19.618 -REMARK 15 M CB 34.320 34.717 19.618 -REMARK 15 M CG 32.190 34.717 19.618 -REMARK 15 M N 127.090 34.717 19.618 -REMARK 16 K HN 8.670 40.800 19.618 -REMARK 16 K HA 4.150 40.800 19.618 -REMARK 16 K CA 57.930 40.800 19.618 -REMARK 16 K CB 32.270 40.800 19.618 -REMARK 16 K CG 24.670 40.800 19.618 -REMARK 16 K N 125.280 40.800 19.618 -REMARK 17 G HN 8.930 45.460 19.618 -REMARK 17 G HA2 3.780 45.460 19.618 -REMARK 17 G HA3 4.170 45.460 19.618 -REMARK 17 G CA 45.470 45.460 19.618 -REMARK 17 G N 113.410 45.460 19.618 -REMARK 18 K HN 7.710 47.883 19.618 -REMARK 18 K HA 4.640 47.883 19.618 -REMARK 18 K CA 54.600 47.883 19.618 -REMARK 18 K CB 34.900 47.883 19.618 -REMARK 18 K CG 24.690 47.883 19.618 -REMARK 18 K N 118.920 47.883 19.618 -REMARK 19 N HA 4.700 48.060 19.618 -REMARK 19 N CA 53.240 48.060 19.618 -REMARK 19 N CB 37.970 48.060 19.618 -REMARK 20 K HN 7.470 44.157 19.618 -REMARK 20 K HA 4.480 44.157 19.618 -REMARK 20 K CA 55.370 44.157 19.618 -REMARK 20 K CB 34.690 44.157 19.618 -REMARK 20 K CG 24.580 44.157 19.618 -REMARK 20 K N 119.650 44.157 19.618 -REMARK 21 L HN 8.480 35.333 19.618 -REMARK 21 L HA 4.960 35.333 19.618 -REMARK 21 L CA 54.030 35.333 19.618 -REMARK 21 L CB 43.670 35.333 19.618 -REMARK 21 L CG 27.020 35.333 19.618 -REMARK 21 L N 124.340 35.333 19.618 - -DATA SEQUENCE LKTYGVSFFL VKEKMKGKNK LVPRLLGITK ECVMRVDEKT KEVIQEWSLT -DATA SEQUENCE NIKRWAASPK SFTLDFGDYQ DGYYSVQTTE GEQIAQLIAG YIDIILKKKK -DATA SEQUENCE SKDHFG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 L HN 7.320 - 1 L HA 4.270 - 1 L CA 56.230 - 1 L CB 41.380 - 1 L CG 26.090 - 1 L N 120.400 - 2 K HN 8.500 - 2 K HA 4.220 - 2 K CA 56.740 - 2 K CB 32.390 - 2 K CG 24.500 - 2 K N 120.660 - 3 T HN 7.920 - 3 T HA 4.250 - 3 T CA 61.560 - 3 T CB 69.400 - 3 T N 112.530 - 4 Y HN 7.980 - 4 Y HA 4.570 - 4 Y CA 57.930 - 4 Y CB 38.510 - 4 Y N 122.880 - 5 G HN 8.350 - 5 G HA2 3.800 - 5 G HA3 3.800 - 5 G CA 45.320 - 5 G N 111.420 - 6 V HN 7.650 - 6 V HA 4.080 - 6 V CA 60.700 - 6 V CB 33.320 - 6 V N 120.830 - 7 S HN 8.000 - 7 S HA 4.560 - 7 S CA 57.550 - 7 S CB 63.940 - 7 S N 123.350 - 8 F HN 8.560 - 8 F HA 5.630 - 8 F CA 57.140 - 8 F CB 42.670 - 8 F N 122.750 - 9 F HN 9.200 - 9 F HA 4.630 - 9 F CA 56.760 - 9 F CB 41.780 - 9 F N 120.180 - 10 L HN 9.460 - 10 L HA 4.940 - 10 L CA 55.340 - 10 L CB 41.380 - 10 L CG 25.700 - 10 L N 127.610 - 11 V HN 9.330 - 11 V HA 5.110 - 11 V CA 58.700 - 11 V CB 35.340 - 11 V N 124.100 - 12 K HN 8.340 - 12 K HA 5.250 - 12 K CA 54.950 - 12 K CB 36.130 - 12 K CG 25.480 - 12 K N 116.720 - 13 E HN 9.190 - 13 E HA 4.770 - 13 E CA 53.980 - 13 E CB 33.070 - 13 E CG 36.270 - 13 E N 123.100 - 14 K HN 8.840 - 14 K HA 4.650 - 14 K CA 55.710 - 14 K CB 33.040 - 14 K CG 24.610 - 14 K N 124.230 - 22 V HN 9.290 - 22 V HA 4.780 - 22 V CA 58.500 - 22 V CB 34.830 - 22 V N 122.090 - 23 P HA 5.080 - 23 P CA 62.330 - 23 P CB 32.490 - 23 P CG 27.890 - 24 R HN 9.150 - 24 R HA 4.490 - 24 R CA 53.750 - 24 R CB 34.320 - 24 R CG 25.700 - 24 R N 123.580 - 25 L HN 8.360 - 25 L HA 5.320 - 25 L CA 53.750 - 25 L CB 43.570 - 25 L CG 26.990 - 25 L N 121.950 - 26 L HN 9.720 - 26 L HA 5.570 - 26 L CA 53.370 - 26 L CB 45.490 - 26 L CG 27.770 - 26 L N 127.200 - 27 G HN 9.810 - 27 G HA2 2.880 - 27 G HA3 5.250 - 27 G CA 44.570 - 27 G N 113.670 - 28 I HN 8.850 - 28 I HA 5.030 - 28 I CA 60.070 - 28 I CB 40.140 - 28 I N 123.600 - 29 T HN 9.230 - 29 T HA 4.860 - 29 T CA 58.320 - 29 T CB 71.820 - 29 T N 121.660 - 30 K HN 7.870 - 30 K HA 4.220 - 30 K CA 57.370 - 30 K CB 32.120 - 30 K CG 24.640 - 30 K N 112.190 - 31 E HN 7.910 - 31 E HA 4.570 - 31 E CA 56.650 - 31 E CB 33.240 - 31 E CG 36.410 - 31 E N 112.950 - 32 C HN 8.180 - 32 C HA 5.440 - 32 C CA 56.760 - 32 C CB 32.440 - 32 C N 119.110 - 33 V HN 8.900 - 33 V HA 5.120 - 33 V CA 60.550 - 33 V CB 34.670 - 33 V N 117.850 - 34 M HN 9.810 - 34 M HA 5.360 - 34 M CA 54.110 - 34 M CB 37.380 - 34 M CG 31.350 - 34 M N 122.930 - 35 R HN 8.800 - 35 R HA 4.990 - 35 R CA 55.320 - 35 R CB 33.150 - 35 R CG 27.050 - 35 R N 123.210 - 36 V HN 9.420 - 36 V HA 4.820 - 36 V CA 60.540 - 36 V CB 35.320 - 36 V N 126.530 - 37 D HN 8.710 - 37 D HA 4.550 - 37 D CA 55.020 - 37 D CB 43.610 - 37 D N 128.070 - 38 E HN 9.220 - 38 E HA 3.750 - 38 E CA 58.860 - 38 E CB 29.360 - 38 E CG 34.940 - 38 E N 128.830 - 39 K HN 8.490 - 39 K HA 4.270 - 39 K CA 57.780 - 39 K CB 33.130 - 39 K CG 24.840 - 39 K N 118.060 - 40 T HN 8.440 - 40 T HA 4.230 - 40 T CA 61.870 - 40 T CB 70.100 - 40 T N 109.030 - 41 K HN 7.950 - 41 K HA 3.810 - 41 K CA 57.010 - 41 K CB 28.390 - 41 K CG 25.370 - 41 K N 115.280 - 42 E HN 7.590 - 42 E HA 4.150 - 42 E CA 56.150 - 42 E CB 30.900 - 42 E CG 36.190 - 42 E N 118.630 - 43 V HN 8.810 - 43 V HA 3.900 - 43 V CA 63.550 - 43 V CB 31.620 - 43 V N 125.320 - 44 I HN 9.030 - 44 I HA 3.960 - 44 I CA 62.560 - 44 I CB 39.290 - 44 I N 129.500 - 45 Q HN 7.430 - 45 Q HA 4.130 - 45 Q CA 55.210 - 45 Q CB 32.170 - 45 Q CG 32.640 - 45 Q N 118.040 - 46 E HN 8.130 - 46 E HA 4.960 - 46 E CA 54.310 - 46 E CB 33.880 - 46 E CG 35.850 - 46 E N 122.980 - 47 W HN 9.320 - 47 W HA 4.850 - 47 W CA 56.830 - 47 W CB 33.080 - 47 W N 122.300 - 48 S HN 8.710 - 48 S HA 4.730 - 48 S CA 57.990 - 48 S CB 63.130 - 48 S N 117.560 - 49 L HN 8.390 - 49 L HA 4.100 - 49 L CA 57.900 - 49 L CB 41.600 - 49 L CG 26.790 - 49 L N 126.090 - 50 T HN 7.970 - 50 T HA 4.020 - 50 T CA 63.860 - 50 T CB 68.220 - 50 T N 106.980 - 51 N HN 7.870 - 51 N HA 4.900 - 51 N CA 53.460 - 51 N CB 39.460 - 51 N N 118.940 - 52 I HN 7.120 - 52 I HA 3.660 - 52 I CA 62.990 - 52 I CB 39.420 - 52 I N 117.860 - 53 K HN 9.290 - 53 K HA 4.280 - 53 K CA 57.760 - 53 K CB 34.010 - 53 K CG 24.640 - 53 K N 129.660 - 54 R HN 7.850 - 54 R HA 4.810 - 54 R CA 54.090 - 54 R CB 32.160 - 54 R CG 25.350 - 54 R N 113.410 - 55 W HN 8.760 - 55 W HA 5.580 - 55 W CA 56.030 - 55 W CB 32.550 - 55 W N 117.670 - 56 A HN 8.400 - 56 A HA 4.630 - 56 A CA 51.190 - 56 A CB 21.500 - 56 A N 119.830 - 57 A HN 9.210 - 57 A HA 5.130 - 57 A CA 50.660 - 57 A CB 21.320 - 57 A N 127.060 - 58 S HN 8.940 - 58 S HA 5.060 - 58 S CA 56.680 - 58 S CB 65.100 - 58 S N 121.810 - 59 P HA 4.550 - 59 P CA 65.130 - 59 P CB 32.320 - 59 P CG 27.890 - 60 K HN 7.770 - 60 K HA 4.800 - 60 K CA 54.870 - 60 K CB 35.290 - 60 K CG 24.600 - 60 K N 111.470 - 61 S HN 7.710 - 61 S HA 5.540 - 61 S CA 57.480 - 61 S CB 67.500 - 61 S N 114.930 - 62 F HN 8.640 - 62 F HA 5.090 - 62 F CA 57.900 - 62 F CB 43.390 - 62 F N 119.600 - 63 T HN 7.890 - 63 T HA 5.020 - 63 T CA 61.370 - 63 T CB 71.120 - 63 T N 123.030 - 64 L HN 9.110 - 64 L HA 4.350 - 64 L CA 53.620 - 64 L CB 46.310 - 64 L CG 24.790 - 64 L N 125.320 - 65 D HN 7.940 - 65 D HA 4.830 - 65 D CA 51.870 - 65 D CB 42.960 - 65 D N 119.930 - 66 F HN 9.260 - 66 F HA 4.940 - 66 F CA 57.320 - 66 F CB 39.160 - 66 F N 126.380 - 67 G HN 9.280 - 67 G HA2 3.690 - 67 G HA3 3.930 - 67 G CA 46.680 - 67 G N 111.500 - 68 D HN 8.670 - 68 D HA 4.580 - 68 D CA 54.540 - 68 D CB 40.600 - 68 D N 123.440 - 69 Y HN 8.250 - 69 Y HA 4.290 - 69 Y CA 59.970 - 69 Y CB 38.610 - 69 Y N 120.090 - 70 Q HN 7.720 - 70 Q HA 4.420 - 70 Q CA 55.650 - 70 Q CB 31.130 - 70 Q CG 33.420 - 70 Q N 116.360 - 71 D HN 8.380 - 71 D HA 4.670 - 71 D CA 54.360 - 71 D CB 40.810 - 71 D N 121.500 - 72 G HN 8.240 - 72 G HA2 3.730 - 72 G HA3 4.180 - 72 G CA 44.690 - 72 G N 112.210 - 73 Y HN 8.170 - 73 Y HA 5.200 - 73 Y CA 54.930 - 73 Y CB 38.500 - 73 Y N 121.340 - 74 Y HN 8.840 - 74 Y HA 5.170 - 74 Y CA 57.040 - 74 Y CB 40.410 - 74 Y N 123.490 - 75 S HN 8.370 - 75 S HA 5.350 - 75 S CA 56.120 - 75 S CB 65.220 - 75 S N 122.920 - 76 V HN 8.820 - 76 V HA 4.940 - 76 V CA 58.110 - 76 V CB 36.050 - 76 V N 117.080 - 77 Q HN 9.150 - 77 Q HA 4.850 - 77 Q CA 55.020 - 77 Q CB 29.790 - 77 Q CG 34.080 - 77 Q N 121.400 - 78 T HN 7.850 - 78 T HA 4.840 - 78 T CA 60.010 - 78 T CB 66.960 - 78 T N 121.150 - 79 T HN 8.710 - 79 T HA 4.850 - 79 T CA 62.290 - 79 T CB 68.330 - 79 T N 118.350 - 80 E HN 9.170 - 80 E HA 4.790 - 80 E CA 55.450 - 80 E CB 30.070 - 80 E CG 37.560 - 80 E N 124.510 - 81 G HN 9.390 - 81 G HA2 3.240 - 81 G HA3 3.780 - 81 G CA 47.730 - 81 G N 111.210 - 82 E HN 8.760 - 82 E HA 3.990 - 82 E CA 59.170 - 82 E CB 28.830 - 82 E CG 35.880 - 82 E N 119.530 - 83 Q HN 7.510 - 83 Q HA 3.950 - 83 Q CA 59.270 - 83 Q CB 28.320 - 83 Q CG 34.760 - 83 Q N 120.080 - 84 I HN 7.570 - 84 I HA 2.610 - 84 I CA 65.230 - 84 I CB 37.680 - 84 I N 121.980 - 85 A HN 7.970 - 85 A HA 3.280 - 85 A CA 54.870 - 85 A CB 18.660 - 85 A N 119.810 - 86 Q HN 7.640 - 86 Q HA 3.980 - 86 Q CA 58.430 - 86 Q CB 28.490 - 86 Q CG 33.800 - 86 Q N 115.860 - 87 L HN 7.420 - 87 L HA 3.790 - 87 L CA 57.270 - 87 L CB 42.400 - 87 L CG 24.570 - 87 L N 122.180 - 88 I HN 7.720 - 88 I HA 3.200 - 88 I CA 65.790 - 88 I CB 37.690 - 88 I N 118.170 - 89 A HN 8.390 - 89 A HA 3.900 - 89 A CA 55.370 - 89 A CB 18.740 - 89 A N 120.460 - 90 G HN 7.930 - 90 G HA2 3.890 - 90 G HA3 3.940 - 90 G CA 46.830 - 90 G N 105.480 - 91 Y HN 8.090 - 91 Y HA 4.810 - 91 Y CA 57.910 - 91 Y CB 37.060 - 91 Y N 122.510 - 92 I HN 8.750 - 92 I HA 3.770 - 92 I CA 65.920 - 92 I CB 37.160 - 92 I N 123.340 - 93 D HN 8.060 - 93 D HA 4.500 - 93 D CA 57.860 - 93 D CB 41.240 - 93 D N 121.110 - 94 I HN 7.400 - 94 I HA 3.710 - 94 I CA 65.170 - 94 I CB 38.100 - 94 I N 118.180 - 95 I HN 7.440 - 95 I HA 3.620 - 95 I CA 65.460 - 95 I CB 38.200 - 95 I N 121.760 - 96 L HN 8.600 - 96 L HA 3.910 - 96 L CA 57.970 - 96 L CB 42.140 - 96 L CG 26.680 - 96 L N 121.350 - 97 K HN 8.040 - 97 K HA 3.990 - 97 K CA 58.870 - 97 K CB 32.510 - 97 K CG 25.850 - 97 K N 118.480 - 98 K HN 7.820 - 98 K HA 4.160 - 98 K CA 58.210 - 98 K CB 32.460 - 98 K CG 25.210 - 98 K N 119.870 - 99 K HN 7.950 - 99 K HA 4.160 - 99 K CA 57.900 - 99 K CB 32.590 - 99 K CG 24.840 - 99 K N 120.830 - 100 K HN 8.080 - 100 K HA 4.300 - 100 K CA 56.790 - 100 K CB 32.670 - 100 K CG 24.670 - 100 K N 120.100 - 101 S HN 8.010 - 101 S HA 4.410 - 101 S CA 58.720 - 101 S CB 63.650 - 101 S N 116.150 - 102 K HN 8.170 - 102 K HA 4.300 - 102 K CA 56.490 - 102 K CB 32.690 - 102 K CG 24.360 - 102 K N 122.590 - 103 D HN 8.150 - 103 D HA 4.510 - 103 D CA 54.400 - 103 D CB 41.130 - 103 D N 120.530 - 104 H HN 8.000 - 104 H HA 4.590 - 104 H CA 55.280 - 104 H CB 29.720 - 104 H N 118.300 - 105 F HN 7.870 - 105 F HA 4.430 - 105 F CA 59.060 - 105 F CB 39.980 - 105 F N 126.740 - 106 G HN 8.140 - 106 G HA2 3.670 - 106 G HA3 4.190 - 106 G CA 43.390 - 106 G N 107.720 - -S2 -1 0.135342619092 L -2 0.178157663253 K -3 0.238925263565 T -4 0.355995627372 Y -5 0.466605165356 G -6 0.646891899248 V -7 0.757119779555 S -8 0.835855361932 F -9 0.861365548362 F -10 0.893212203178 L -11 0.918261530177 V -12 0.912010155003 K -13 0.872250634696 E -14 0.817579670637 K -22 0.894580744317 V -23 0.889193986494 P -24 0.896025167257 R -25 0.910940567121 L -26 0.925741699162 L -27 0.928562897659 G -28 0.914877418257 I -29 0.894674395442 T -30 0.874405674466 K -31 0.87817685477 E -32 0.894839694389 C -33 0.911086830254 V -34 0.912001249381 M -35 0.901665853366 R -36 0.90176895695 V -37 0.888456959811 D -38 0.859482642943 E -39 0.810895751061 K -40 0.778010739502 T -41 0.774324633054 K -42 0.765441480473 E -43 0.77153144597 V -44 0.784659694179 I -45 0.818766885573 Q -46 0.832972621875 E -47 0.813182515964 W -48 0.808187613796 S -49 0.800246136848 L -50 0.808722418833 T -51 0.78533790474 N -52 0.803422880051 I -53 0.827507265862 K -54 0.882434721585 R -55 0.901622452448 W -56 0.903102614029 A -57 0.892559660943 A -58 0.876553120361 S -59 0.877814088994 P -60 0.883020675307 K -61 0.889670133625 S -62 0.873236534498 F -63 0.854997882839 T -64 0.82952284653 L -65 0.806232983038 D -66 0.794861449762 F -67 0.785392550475 G -68 0.787601542981 D -69 0.767962464789 Y -70 0.759044679934 Q -71 0.770460517688 D -72 0.803778821794 G -73 0.855410621532 Y -74 0.889833751291 Y -75 0.91693541196 S -76 0.919524441286 V -77 0.892709814844 Q -78 0.86382059415 T -79 0.836097367521 T -80 0.838720096567 E -81 0.854124552478 G -82 0.885597840858 E -83 0.9114995496 Q -84 0.928039864126 I -85 0.919502186422 A -86 0.909046841125 Q -87 0.901993693802 L -88 0.898599354204 I -89 0.861027927114 A -90 0.82858695039 G -91 0.826342759467 Y -92 0.861853894137 I -93 0.897776770853 D -94 0.906166341145 I -95 0.901088981421 I -96 0.87896633864 L -97 0.84205321937 K -98 0.771766270463 K -99 0.659822047815 K -100 0.491736946834 K -101 0.460876059968 S -102 0.462996790791 K -103 0.515992444881 D -104 0.4759743899 H -105 0.433161624212 F -106 0.422954834828 G - -pH -6.30 diff --git a/train_model/shifts/7070.tab b/train_model/shifts/7070.tab deleted file mode 100644 index 7efb5d9..0000000 --- a/train_model/shifts/7070.tab +++ /dev/null @@ -1,1147 +0,0 @@ - -DATA SEQUENCE MRELTTVLVK NLPKSYNQNK VYKYFKHCGP IIHVDVADSL KKNFRFARIE -DATA SEQUENCE FARYDGALAA ITKTHKVVGQ NEIIVSHLTE CTLWMTNFPP SYTQRNIRDL -DATA SEQUENCE LQDINVVALS IRLPSLRFNT SRRFAYIDVT SKEDARYCVE KLNGLKIEGY -DATA SEQUENCE TLVTKVSNPL E -DATA SEQUENCE TLVTKVSNPL E - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 E HA 4.272 - 3 E CA 56.242 - 3 E CB 30.361 - 3 E CG 36.174 - 4 L HN 8.492 - 4 L HA 4.534 - 4 L C 174.459 - 4 L CA 54.834 - 4 L CB 40.955 - 4 L CG 25.119 - 4 L N 123.978 - 5 T HN 8.241 - 5 T HA 4.435 - 5 T C 177.453 - 5 T CA 61.911 - 5 T CB 69.454 - 5 T N 110.701 - 6 T HN 8.044 - 6 T HA 5.603 - 6 T C 174.616 - 6 T CA 61.864 - 6 T CB 69.421 - 6 T N 118.478 - 7 V HN 9.287 - 7 V HA 5.099 - 7 V C 175.436 - 7 V CA 58.909 - 7 V CB 34.566 - 7 V N 121.074 - 8 L HN 9.242 - 8 L HA 5.172 - 8 L C 172.959 - 8 L CA 52.715 - 8 L CB 45.088 - 8 L CG 27.909 - 8 L N 124.467 - 9 V HN 9.618 - 9 V HA 5.097 - 9 V C 175.096 - 9 V CA 60.476 - 9 V CB 33.369 - 9 V N 125.991 - 10 K HN 9.485 - 10 K HA 4.700 - 10 K C 175.210 - 10 K CA 54.997 - 10 K CB 36.133 - 10 K CG 25.927 - 10 K N 125.753 - 11 N HN 6.172 - 11 N HA 3.810 - 11 N C 175.166 - 11 N CA 53.793 - 11 N CB 37.427 - 11 N N 115.182 - 12 L HN 8.312 - 12 L HA 3.967 - 12 L C 175.668 - 12 L CA 53.886 - 12 L CB 40.998 - 12 L N 117.602 - 13 P HA 4.418 - 13 P CA 62.746 - 13 P CB 31.990 - 13 P CG 28.097 - 14 K HN 8.681 - 14 K HA 3.688 - 14 K C 177.477 - 14 K CA 58.693 - 14 K CB 31.586 - 14 K CG 24.198 - 14 K N 121.427 - 15 S HN 7.574 - 15 S HA 4.316 - 15 S C 175.584 - 15 S CA 58.053 - 15 S CB 63.252 - 15 S N 109.008 - 16 Y HN 8.100 - 16 Y HA 4.091 - 16 Y C 175.722 - 16 Y CA 61.201 - 16 Y CB 37.255 - 16 Y N 126.312 - 17 N HN 6.785 - 17 N HA 4.647 - 17 N C 174.029 - 17 N CA 50.703 - 17 N CB 39.499 - 17 N N 119.805 - 18 Q HN 9.242 - 18 Q HA 3.639 - 18 Q C 174.837 - 18 Q CA 60.828 - 18 Q CB 28.056 - 18 Q CG 33.997 - 18 Q N 118.594 - 19 N HN 8.286 - 19 N HA 4.500 - 19 N C 177.221 - 19 N CA 56.688 - 19 N CB 38.454 - 19 N N 117.876 - 20 K HN 8.161 - 20 K HA 3.908 - 20 K C 177.785 - 20 K CA 59.720 - 20 K CB 32.295 - 20 K CG 25.628 - 20 K N 120.287 - 21 V HN 8.240 - 21 V HA 3.758 - 21 V C 179.785 - 21 V CA 67.877 - 21 V CB 31.406 - 21 V N 120.680 - 22 Y HN 8.552 - 22 Y HA 3.839 - 22 Y C 177.390 - 22 Y CA 62.675 - 22 Y CB 38.401 - 22 Y N 120.672 - 23 K HN 8.232 - 23 K HA 3.758 - 23 K C 177.128 - 23 K CA 59.997 - 23 K CB 32.569 - 23 K CG 25.674 - 23 K N 116.308 - 24 Y HN 7.980 - 24 Y HA 4.097 - 24 Y C 178.407 - 24 Y CA 61.939 - 24 Y CB 38.683 - 24 Y N 119.168 - 25 F HN 7.939 - 25 F HA 4.516 - 25 F C 177.353 - 25 F CA 60.293 - 25 F CB 40.633 - 25 F N 111.876 - 26 K HN 8.076 - 26 K HA 4.049 - 26 K C 177.407 - 26 K CA 59.731 - 26 K CB 30.498 - 26 K CG 23.352 - 26 K N 122.320 - 27 H HN 8.195 - 27 H HA 4.417 - 27 H C 177.541 - 27 H CA 57.324 - 27 H CB 28.162 - 27 H N 116.806 - 28 C HN 8.171 - 28 C HA 3.892 - 28 C C 176.797 - 28 C CA 62.402 - 28 C CB 28.161 - 28 C N 119.415 - 29 G HN 7.204 - 29 G HA2 4.320 - 29 G HA3 3.947 - 29 G C 173.931 - 29 G CA 44.182 - 29 G N 106.052 - 30 P HA 4.453 - 30 P CA 63.880 - 30 P CB 31.452 - 30 P CG 27.973 - 31 I HN 8.690 - 31 I HA 3.869 - 31 I C 177.140 - 31 I CA 61.771 - 31 I CB 41.492 - 31 I N 126.982 - 32 I HN 9.075 - 32 I HA 4.135 - 32 I C 175.912 - 32 I CA 61.466 - 32 I CB 37.749 - 32 I N 125.953 - 33 H HN 7.405 - 33 H HA 4.751 - 33 H C 176.052 - 33 H CA 56.743 - 33 H CB 33.155 - 33 H N 116.789 - 34 V HN 7.871 - 34 V HA 4.782 - 34 V C 172.191 - 34 V CA 61.384 - 34 V CB 35.583 - 34 V N 124.516 - 35 D HN 8.873 - 35 D HA 5.236 - 35 D C 173.703 - 35 D CA 53.520 - 35 D CB 46.330 - 35 D N 124.487 - 36 V HN 8.959 - 36 V HA 5.245 - 36 V C 175.308 - 36 V CA 60.158 - 36 V CB 35.127 - 36 V N 117.698 - 37 A HN 8.774 - 37 A HA 4.837 - 37 A C 174.697 - 37 A CA 51.047 - 37 A CB 23.607 - 37 A N 125.707 - 38 D HN 8.756 - 38 D HA 4.813 - 38 D C 176.058 - 38 D CA 55.409 - 38 D CB 42.624 - 38 D N 122.432 - 39 S HN 7.973 - 39 S HA 4.348 - 39 S C 176.218 - 39 S CA 57.846 - 39 S CB 63.299 - 39 S N 113.317 - 40 L HN 9.117 - 40 L HA 4.014 - 40 L C 176.368 - 40 L CA 58.166 - 40 L CB 41.724 - 40 L N 124.187 - 41 K HN 8.172 - 41 K HA 4.370 - 41 K C 179.139 - 41 K CA 55.359 - 41 K CB 31.498 - 41 K CG 25.076 - 41 K N 114.933 - 42 K HN 7.944 - 42 K HA 3.810 - 42 K C 176.043 - 42 K CA 57.187 - 42 K CB 29.669 - 42 K N 115.965 - 43 N HN 8.182 - 43 N HA 4.699 - 43 N CA 53.432 - 43 N CB 37.730 - 43 N N 113.100 - 44 F HN 7.879 - 44 F HA 4.672 - 44 F C 178.413 - 44 F CA 56.662 - 44 F CB 39.765 - 44 F N 116.880 - 45 R HN 9.229 - 45 R HA 5.166 - 45 R C 172.569 - 45 R CA 55.302 - 45 R CB 34.189 - 45 R CG 29.264 - 45 R N 119.475 - 46 F HN 9.405 - 46 F HA 5.692 - 46 F C 175.261 - 46 F CA 56.212 - 46 F CB 44.351 - 46 F N 119.798 - 47 A HN 9.401 - 47 A HA 5.611 - 47 A C 176.326 - 47 A CA 50.574 - 47 A CB 23.438 - 47 A N 117.866 - 48 R HN 9.142 - 48 R HA 5.266 - 48 R C 174.680 - 48 R CA 53.623 - 48 R CB 33.673 - 48 R CG 27.787 - 48 R N 123.482 - 49 I HN 8.991 - 49 I HA 4.578 - 49 I C 175.411 - 49 I CA 60.800 - 49 I CB 39.707 - 49 I N 126.968 - 50 E HN 8.709 - 50 E HA 4.781 - 50 E C 173.765 - 50 E CA 54.644 - 50 E CB 31.246 - 50 E CG 34.925 - 50 E N 128.719 - 51 F HN 8.948 - 51 F HA 4.577 - 51 F C 175.609 - 51 F CA 59.703 - 51 F CB 39.458 - 51 F N 127.483 - 52 A HN 8.567 - 52 A HA 4.105 - 52 A C 175.279 - 52 A CA 54.446 - 52 A CB 19.250 - 52 A N 121.957 - 53 R HN 8.697 - 53 R HA 4.841 - 53 R C 177.912 - 53 R CA 54.262 - 53 R CB 35.330 - 53 R CG 27.460 - 53 R N 114.703 - 54 Y HN 9.141 - 54 Y HA 4.280 - 54 Y C 177.646 - 54 Y CA 60.550 - 54 Y CB 37.835 - 54 Y N 123.022 - 55 D HN 8.114 - 55 D HA 3.889 - 55 D C 176.547 - 55 D CA 56.110 - 55 D CB 38.269 - 55 D N 118.515 - 56 G HN 7.549 - 56 G HA2 3.396 - 56 G HA3 3.670 - 56 G C 178.689 - 56 G CA 46.144 - 56 G N 112.172 - 57 A HN 6.283 - 57 A HA 3.364 - 57 A C 173.668 - 57 A CA 54.467 - 57 A CB 17.527 - 57 A N 122.201 - 58 L HN 7.783 - 58 L HA 3.828 - 58 L C 178.989 - 58 L CA 57.593 - 58 L CB 41.332 - 58 L CG 25.534 - 58 L N 115.566 - 59 A HN 7.495 - 59 A HA 4.168 - 59 A C 180.070 - 59 A CA 54.656 - 59 A CB 17.336 - 59 A N 121.715 - 60 A HN 7.963 - 60 A HA 4.409 - 60 A C 180.914 - 60 A CA 55.818 - 60 A CB 18.721 - 60 A N 124.548 - 61 I HN 7.822 - 61 I HA 3.531 - 61 I C 179.815 - 61 I CA 64.522 - 61 I CB 37.762 - 61 I N 118.670 - 62 T HN 7.556 - 62 T HA 4.365 - 62 T CA 64.525 - 62 T CB 69.536 - 62 T N 111.322 - 63 K HN 8.037 - 63 K HA 4.357 - 63 K C 175.715 - 63 K CA 54.965 - 63 K CB 29.610 - 63 K CG 24.989 - 63 K N 119.980 - 64 T HN 7.695 - 64 T HA 3.926 - 64 T C 175.175 - 64 T CA 64.227 - 64 T CB 68.800 - 64 T N 114.495 - 65 H HN 8.913 - 65 H HA 4.340 - 65 H CA 59.001 - 65 H CB 26.280 - 65 H N 119.355 - 66 K HN 7.851 - 66 K N 120.090 - 67 V HA 4.513 - 67 V CA 61.793 - 67 V CB 31.827 - 68 V HN 9.072 - 68 V HA 3.931 - 68 V C 176.588 - 68 V CA 61.588 - 68 V CB 32.702 - 68 V N 132.258 - 69 G HN 8.777 - 69 G HA2 3.925 - 69 G HA3 3.619 - 69 G C 175.808 - 69 G CA 47.295 - 69 G N 116.379 - 70 Q HN 8.654 - 70 Q HA 4.204 - 70 Q C 174.244 - 70 Q CA 55.878 - 70 Q CB 28.835 - 70 Q CG 34.210 - 70 Q N 122.827 - 71 N HN 8.171 - 71 N HA 4.685 - 71 N C 175.256 - 71 N CA 52.399 - 71 N CB 38.992 - 71 N N 122.199 - 72 E HN 8.663 - 72 E HA 4.589 - 72 E C 173.075 - 72 E CA 55.474 - 72 E CB 29.814 - 72 E CG 36.217 - 72 E N 124.239 - 73 I HN 8.656 - 73 I HA 4.799 - 73 I C 176.797 - 73 I CA 60.714 - 73 I CB 40.629 - 73 I N 124.190 - 74 I HN 7.704 - 74 I HA 4.520 - 74 I C 175.075 - 74 I CA 59.300 - 74 I CB 40.495 - 74 I N 119.820 - 75 V HN 8.721 - 75 V HA 5.325 - 75 V C 175.777 - 75 V CA 60.692 - 75 V CB 34.584 - 75 V N 128.881 - 76 S HN 8.989 - 76 S HA 4.800 - 76 S C 174.069 - 76 S CA 56.832 - 76 S CB 66.631 - 76 S N 119.310 - 77 H HN 9.012 - 77 H HA 4.609 - 77 H C 173.866 - 77 H CA 59.436 - 77 H CB 31.300 - 77 H N 120.250 - 78 L HN 8.459 - 78 L HA 4.593 - 78 L C 175.950 - 78 L CA 54.494 - 78 L CB 42.089 - 78 L CG 26.650 - 78 L N 126.918 - 79 T HN 7.932 - 79 T HA 4.578 - 79 T C 174.936 - 79 T CA 60.541 - 79 T CB 70.714 - 79 T N 120.202 - 80 E HN 9.003 - 80 E HA 4.036 - 80 E C 172.598 - 80 E CA 58.309 - 80 E CB 27.699 - 80 E CG 37.754 - 80 E N 120.347 - 81 C HN 8.185 - 81 C HA 4.490 - 81 C C 174.766 - 81 C CA 59.161 - 81 C CB 29.940 - 81 C N 113.442 - 82 T HN 8.125 - 82 T HA 5.545 - 82 T C 173.180 - 82 T CA 62.208 - 82 T CB 70.777 - 82 T N 117.438 - 83 L HN 10.100 - 83 L HA 5.145 - 83 L C 173.862 - 83 L CA 53.239 - 83 L CB 45.227 - 83 L CG 26.737 - 83 L N 128.020 - 84 W HN 9.258 - 84 W HA 5.492 - 84 W C 175.093 - 84 W CA 55.597 - 84 W CB 32.367 - 84 W N 121.898 - 85 M HN 8.739 - 85 M HA 5.581 - 85 M C 174.819 - 85 M CA 53.374 - 85 M CB 38.808 - 85 M CG 31.403 - 85 M N 124.809 - 86 T HN 8.760 - 86 T HA 4.363 - 86 T C 174.546 - 86 T CA 60.267 - 86 T CB 70.060 - 86 T N 116.699 - 87 N HN 8.073 - 87 N HA 4.086 - 87 N C 171.203 - 87 N CA 54.158 - 87 N CB 38.003 - 87 N N 119.469 - 88 F HN 6.030 - 88 F HA 4.508 - 88 F C 172.312 - 88 F CA 51.927 - 88 F CB 36.993 - 88 F N 109.115 - 89 P CA 60.773 - 89 P CB 31.845 - 89 P CG 28.094 - 90 P HA 4.210 - 90 P C 176.903 - 90 P CA 64.764 - 90 P CB 31.547 - 90 P CG 27.308 - 91 S HN 7.575 - 91 S HA 4.306 - 91 S C 176.903 - 91 S CA 58.304 - 91 S CB 63.571 - 91 S N 109.463 - 92 Y HN 8.021 - 92 Y HA 4.525 - 92 Y C 175.506 - 92 Y CA 58.624 - 92 Y CB 38.408 - 92 Y N 125.098 - 93 T HN 8.777 - 93 T HA 4.552 - 93 T C 176.919 - 93 T CA 59.447 - 93 T CB 72.434 - 93 T N 113.324 - 94 Q HN 9.258 - 94 Q HA 3.604 - 94 Q C 175.698 - 94 Q CA 60.404 - 94 Q CB 27.867 - 94 Q CG 33.923 - 94 Q N 119.188 - 95 R HN 7.940 - 95 R HA 3.875 - 95 R C 177.186 - 95 R CA 58.616 - 95 R CB 29.574 - 95 R CG 26.286 - 95 R N 118.931 - 96 N HN 7.123 - 96 N HA 4.167 - 96 N C 177.420 - 96 N CA 56.596 - 96 N CB 37.862 - 96 N N 115.422 - 97 I HN 7.239 - 97 I HA 3.398 - 97 I C 177.762 - 97 I CA 65.055 - 97 I CB 37.337 - 97 I N 119.517 - 98 R HN 8.261 - 98 R HA 3.559 - 98 R C 176.453 - 98 R CA 60.745 - 98 R CB 29.267 - 98 R CG 27.768 - 98 R N 121.407 - 99 D HN 8.199 - 99 D HA 4.305 - 99 D C 179.262 - 99 D CA 57.634 - 99 D CB 39.671 - 99 D N 120.187 - 100 L HN 7.445 - 100 L HA 4.085 - 100 L C 177.814 - 100 L CA 57.811 - 100 L CB 42.162 - 100 L CG 26.190 - 100 L N 121.616 - 101 L HN 7.338 - 101 L HA 3.967 - 101 L C 178.779 - 101 L CA 58.435 - 101 L CB 40.029 - 101 L CG 30.584 - 101 L N 118.447 - 102 Q HN 8.648 - 102 Q HA 3.908 - 102 Q C 179.570 - 102 Q CA 59.425 - 102 Q CB 28.081 - 102 Q CG 34.271 - 102 Q N 121.960 - 103 D HN 8.112 - 103 D HA 4.520 - 103 D C 180.402 - 103 D CA 56.927 - 103 D CB 40.805 - 103 D N 120.585 - 104 I HN 7.235 - 104 I HA 4.708 - 104 I C 178.038 - 104 I CA 60.913 - 104 I CB 37.576 - 104 I N 110.640 - 105 N HN 8.134 - 105 N HA 4.238 - 105 N C 174.936 - 105 N CA 54.641 - 105 N CB 36.600 - 105 N N 116.364 - 106 V HN 8.120 - 106 V HA 4.254 - 106 V CA 61.495 - 106 V CB 34.253 - 106 V N 119.453 - 107 V HN 8.167 - 107 V HA 3.660 - 107 V C 174.886 - 107 V CA 63.106 - 107 V CB 32.621 - 107 V N 127.486 - 108 A HN 8.267 - 108 A HA 4.510 - 108 A C 175.071 - 108 A CA 49.971 - 108 A CB 19.238 - 108 A N 129.441 - 109 L HN 8.718 - 109 L HA 3.889 - 109 L C 175.668 - 109 L CA 55.949 - 109 L CB 43.866 - 109 L CG 26.678 - 109 L N 124.477 - 110 S HN 7.051 - 110 S HA 4.426 - 110 S C 176.001 - 110 S CA 57.237 - 110 S CB 64.160 - 110 S N 108.535 - 111 I HN 8.569 - 111 I HA 4.640 - 111 I C 172.962 - 111 I CA 61.097 - 111 I CB 40.658 - 111 I N 127.450 - 112 R HN 9.420 - 112 R HA 4.656 - 112 R C 174.471 - 112 R CA 55.281 - 112 R CB 32.028 - 112 R N 128.170 - 113 L HN 8.691 - 113 L HA 5.140 - 113 L C 174.572 - 113 L CA 52.294 - 113 L CB 42.814 - 113 L N 127.146 - 114 P HA 4.456 - 114 P CA 62.818 - 114 P CB 32.277 - 114 P CG 27.536 - 115 S HN 8.550 - 115 S HA 4.367 - 115 S C 176.680 - 115 S CA 58.356 - 115 S CB 63.564 - 115 S N 117.188 - 116 L HN 8.389 - 116 L HA 4.371 - 116 L C 174.761 - 116 L CA 55.220 - 116 L CB 42.262 - 116 L N 125.010 - 117 R HN 8.390 - 117 R HA 4.135 - 117 R C 177.547 - 117 R CA 56.849 - 117 R CB 30.622 - 117 R CG 26.969 - 117 R N 121.693 - 118 F HN 8.045 - 118 F HA 4.719 - 118 F C 176.279 - 118 F CA 57.194 - 118 F CB 39.699 - 118 F N 118.420 - 119 N HN 8.579 - 119 N HA 4.634 - 119 N C 175.878 - 119 N CA 53.969 - 119 N CB 37.842 - 119 N N 119.918 - 120 T HN 7.880 - 120 T HA 4.395 - 120 T C 175.584 - 120 T CA 61.610 - 120 T CB 69.694 - 120 T N 111.819 - 121 S HN 8.249 - 121 S HA 4.477 - 121 S C 174.814 - 121 S CA 59.273 - 121 S CB 63.968 - 121 S N 118.476 - 122 R HN 8.185 - 122 R HA 4.364 - 122 R C 174.093 - 122 R CA 55.635 - 122 R CB 30.544 - 122 R CG 26.776 - 122 R N 122.974 - 123 R HN 8.214 - 123 R HA 4.209 - 123 R C 175.546 - 123 R CA 56.089 - 123 R CB 31.179 - 123 R CG 27.259 - 123 R N 122.654 - 124 F HN 7.835 - 124 F HA 5.203 - 124 F C 175.209 - 124 F CA 55.897 - 124 F CB 41.954 - 124 F N 121.473 - 125 A HN 8.962 - 125 A HA 5.291 - 125 A C 173.121 - 125 A CA 50.164 - 125 A CB 22.881 - 125 A N 120.430 - 126 Y HN 8.817 - 126 Y HA 5.729 - 126 Y C 175.802 - 126 Y CA 56.928 - 126 Y CB 40.997 - 126 Y N 118.592 - 127 I HN 9.270 - 127 I HA 5.071 - 127 I C 175.924 - 127 I CA 59.709 - 127 I CB 43.368 - 127 I N 123.200 - 128 D HN 8.890 - 128 D HA 5.843 - 128 D C 175.096 - 128 D CA 53.031 - 128 D CB 42.802 - 128 D N 126.033 - 129 V HN 8.907 - 129 V HA 4.791 - 129 V C 176.296 - 129 V CA 59.690 - 129 V CB 32.046 - 129 V N 117.874 - 130 T HN 8.725 - 130 T HA 4.066 - 130 T C 173.964 - 130 T CA 63.110 - 130 T CB 70.681 - 130 T N 102.860 - 131 S HN 7.356 - 131 S HA 4.687 - 131 S C 174.465 - 131 S CA 57.657 - 131 S CB 66.334 - 131 S N 112.344 - 132 K HN 9.073 - 132 K HA 4.309 - 132 K C 174.488 - 132 K CA 58.764 - 132 K CB 32.190 - 132 K CG 24.759 - 132 K N 123.941 - 133 E HN 8.934 - 133 E HA 4.041 - 133 E C 179.652 - 133 E CA 60.765 - 133 E CB 28.135 - 133 E CG 36.981 - 133 E N 121.938 - 134 D HN 8.320 - 134 D HA 4.592 - 134 D C 179.582 - 134 D CA 57.263 - 134 D CB 39.689 - 134 D N 122.725 - 135 A HN 8.065 - 135 A HA 3.948 - 135 A C 179.041 - 135 A CA 56.171 - 135 A CB 17.101 - 135 A N 124.825 - 136 R HN 7.876 - 136 R HA 3.876 - 136 R C 174.424 - 136 R CA 59.559 - 136 R CB 29.648 - 136 R CG 27.339 - 136 R N 116.928 - 137 Y HN 8.331 - 137 Y HA 4.394 - 137 Y C 179.198 - 137 Y CA 60.814 - 137 Y CB 38.892 - 137 Y N 122.545 - 138 C HN 8.439 - 138 C HA 3.759 - 138 C C 177.266 - 138 C CA 64.381 - 138 C CB 28.131 - 138 C N 116.436 - 139 V HN 7.581 - 139 V HA 3.332 - 139 V C 176.994 - 139 V CA 67.281 - 139 V CB 31.433 - 139 V N 119.582 - 140 E HN 7.842 - 140 E HA 3.937 - 140 E C 177.942 - 140 E CA 59.403 - 140 E CB 29.499 - 140 E CG 36.062 - 140 E N 118.956 - 141 K HN 8.080 - 141 K HA 4.168 - 141 K C 179.215 - 141 K CA 56.453 - 141 K CB 32.657 - 141 K CG 25.025 - 141 K N 114.653 - 142 L HN 8.408 - 142 L HA 4.531 - 142 L C 178.656 - 142 L CA 55.266 - 142 L CB 42.479 - 142 L CG 25.945 - 142 L N 115.921 - 143 N HN 7.935 - 143 N HA 4.418 - 143 N C 178.041 - 143 N CA 56.517 - 143 N CB 38.993 - 143 N N 116.810 - 144 G HN 8.987 - 144 G HA2 4.260 - 144 G HA3 3.495 - 144 G C 176.843 - 144 G CA 45.344 - 144 G N 117.633 - 145 L HN 7.520 - 145 L HA 4.115 - 145 L C 173.552 - 145 L CA 55.841 - 145 L CB 43.540 - 145 L CG 26.778 - 145 L N 124.454 - 146 K HN 8.298 - 146 K HA 5.140 - 146 K C 175.513 - 146 K CA 55.290 - 146 K CB 32.403 - 146 K CG 24.665 - 146 K N 126.468 - 147 I HN 9.101 - 147 I HA 4.311 - 147 I C 176.822 - 147 I CA 60.158 - 147 I CB 40.435 - 147 I N 126.999 - 148 E HN 9.263 - 148 E HA 3.860 - 148 E C 175.099 - 148 E CA 57.388 - 148 E CB 27.831 - 148 E CG 36.700 - 148 E N 124.611 - 149 G HN 8.324 - 149 G HA2 4.036 - 149 G HA3 3.484 - 149 G C 175.968 - 149 G CA 45.205 - 149 G N 103.908 - 150 Y HN 8.495 - 150 Y HA 4.262 - 150 Y C 176.017 - 150 Y CA 58.348 - 150 Y CB 38.370 - 150 Y N 123.814 - 151 T HN 8.322 - 151 T HA 4.533 - 151 T C 175.320 - 151 T CA 62.234 - 151 T CB 68.771 - 151 T N 119.473 - 152 L HN 9.146 - 152 L HA 4.163 - 152 L C 173.765 - 152 L CA 56.528 - 152 L CB 43.719 - 152 L CG 27.532 - 152 L N 131.728 - 153 V HN 8.112 - 153 V HA 4.690 - 153 V C 177.336 - 153 V CA 61.290 - 153 V CB 33.708 - 153 V N 125.477 - 154 T HN 8.765 - 154 T HA 5.279 - 154 T C 176.384 - 154 T CA 61.536 - 154 T CB 72.135 - 154 T N 121.768 - 155 K HN 8.821 - 155 K HA 4.697 - 155 K C 172.191 - 155 K CA 54.745 - 155 K CB 36.854 - 155 K CG 24.192 - 155 K N 123.480 - 156 V HN 8.579 - 156 V HA 4.155 - 156 V C 174.942 - 156 V CA 63.897 - 156 V CB 31.754 - 156 V N 121.769 - 157 S HN 8.719 - 157 S HA 4.371 - 157 S C 176.634 - 157 S CA 58.170 - 157 S CB 64.658 - 157 S N 123.086 - 158 N HN 8.559 - 158 N HA 5.043 - 158 N C 173.598 - 158 N CA 50.891 - 158 N CB 39.074 - 158 N N 124.215 - 159 P HA 4.300 - 159 P CA 64.137 - 159 P CB 31.902 - 159 P CG 27.172 - 160 L HN 8.029 - 160 L HA 4.194 - 160 L C 177.302 - 160 L CA 55.632 - 160 L CB 41.313 - 160 L CG 27.152 - 160 L N 119.445 - 161 E HN 7.915 - 161 E HA 4.186 - 161 E C 177.901 - 161 E CA 56.553 - 161 E CB 30.194 - 161 E CG 36.201 - 161 E N 120.425 - -S2 -3 0.725106622335 E -4 0.747588459055 L -5 0.796867653664 T -6 0.85526989589 T -7 0.901086849945 V -8 0.919438023189 L -9 0.913174902534 V -10 0.887209835989 K -11 0.851967554347 N -12 0.81097202563 L -13 0.785710508352 P -14 0.791061883061 K -15 0.806545882569 S -16 0.840500345318 Y -17 0.858782075069 N -18 0.88309428317 Q -19 0.889227462933 N -20 0.897589944116 K -21 0.905618586646 V -22 0.909401505026 Y -23 0.901796887187 K -24 0.886731608488 Y -25 0.870665498774 F -26 0.868711286615 K -27 0.871983753108 H -28 0.87039281652 C -29 0.836838071624 G -30 0.771481201322 P -31 0.741204297068 I -32 0.756277635414 I -33 0.81822724782 H -34 0.87023266867 V -35 0.889585349464 D -36 0.894408972318 V -37 0.874634923827 A -38 0.844695451556 D -39 0.821720723822 S -40 0.819276350593 L -41 0.819059960866 K -42 0.8145925677 K -43 0.824591260852 N -44 0.855660533617 F -45 0.898437571457 R -46 0.920621000793 F -47 0.926158090857 A -48 0.911532097078 R -49 0.870292213193 I -50 0.836616923444 E -51 0.824237371958 F -52 0.84274672159 A -53 0.869059994608 R -54 0.882715488846 Y -55 0.897250117343 D -56 0.903505150601 G -57 0.910554351427 A -58 0.896808526523 L -59 0.888217713838 A -60 0.88078639396 A -61 0.879593093474 I -62 0.861758053458 T -63 0.846572406819 K -64 0.838185517433 T -65 0.835637340328 H -66 0.82040899489 K -67 0.805003673082 V -68 0.793771469102 V -69 0.77334139725 G -70 0.749257350032 Q -71 0.745500228904 N -72 0.779980331247 E -73 0.832137490643 I -74 0.864608249808 I -75 0.871010737364 V -76 0.843788205959 S -77 0.818270467105 H -78 0.808770174531 L -79 0.814281576552 T -80 0.834577146561 E -81 0.850511797668 C -82 0.882664968285 T -83 0.906329825395 L -84 0.909199487064 W -85 0.900038705476 M -86 0.887107160312 T -87 0.887506602892 N -88 0.883012137525 F -89 0.856893693764 P -90 0.807967586644 P -91 0.781454210642 S -92 0.792637123966 Y -93 0.837642905715 T -94 0.878227434399 Q -95 0.896937739878 R -96 0.906501116994 N -97 0.911254496754 I -98 0.909147440334 R -99 0.900784446481 D -100 0.886149634997 L -101 0.89042215395 L -102 0.897991601908 Q -103 0.906672391154 D -104 0.880980288038 I -105 0.835674913483 N -106 0.799933631141 V -107 0.796279222317 V -108 0.816173862187 A -109 0.839185892404 L -110 0.848276266748 S -111 0.852208335248 I -112 0.83239085458 R -113 0.795091222122 L -114 0.731154558959 P -115 0.682598302523 S -116 0.654743947836 L -117 0.632643785555 R -118 0.594719317802 F -119 0.495523703617 N -120 0.47219364692 T -121 0.451254722415 S -122 0.549996169737 R -123 0.645499708991 R -124 0.816523238772 F -125 0.900283402942 A -126 0.909067851274 Y -127 0.898854469898 I -128 0.882804709084 D -129 0.868979333785 V -130 0.849643489566 T -131 0.847088729239 S -132 0.863188119441 K -133 0.892482092631 E -134 0.903324474318 D -135 0.892576886481 A -136 0.891561304958 R -137 0.898292646313 Y -138 0.916347562449 C -139 0.910014311768 V -140 0.884365839775 E -141 0.853763240401 K -142 0.842247180129 L -143 0.852383355695 N -144 0.86517216491 G -145 0.863695097918 L -146 0.852654390652 K -147 0.829910256188 I -148 0.802209310535 E -149 0.760549262982 G -150 0.756938464601 Y -151 0.777654720421 T -152 0.832541949983 L -153 0.865319612448 V -154 0.875495667612 T -155 0.857144036155 K -156 0.791890273434 V -157 0.722228298436 S -158 0.631182828518 N -159 0.593544721611 P -160 0.583125482654 L -161 0.601017438131 E - -pH -6.50 diff --git a/train_model/shifts/7075.tab b/train_model/shifts/7075.tab deleted file mode 100644 index 128d1d1..0000000 --- a/train_model/shifts/7075.tab +++ /dev/null @@ -1,487 +0,0 @@ -REMARK 8 D N 119.640 37.893 20.809 -REMARK 8 D HN 8.605 37.893 20.809 -REMARK 8 D CA 54.839 37.893 20.809 -REMARK 8 D HA 4.876 37.893 20.809 -REMARK 8 D CB 41.780 37.893 20.809 -REMARK 8 D C 176.812 37.893 20.809 -REMARK 9 D N 118.116 35.893 20.809 -REMARK 9 D HN 8.849 35.893 20.809 -REMARK 9 D CA 53.693 35.893 20.809 -REMARK 9 D HA 4.692 35.893 20.809 -REMARK 9 D CB 40.361 35.893 20.809 -REMARK 9 D C 175.567 35.893 20.809 - -DATA SEQUENCE MTSVFDRDDI QFQVVVNHEE QYSIWPEYKE IPQGWRAAGK SGLKKDCLAY -DATA SEQUENCE IEEVWTDMRP LSLRQHMDKA AG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M CA 56.709 - 1 M HA 4.321 - 1 M CB 30.400 - 1 M CG 36.440 - 1 M C 176.545 - 2 T N 121.954 - 2 T HN 8.446 - 2 T CA 61.677 - 2 T HA 4.385 - 2 T CB 70.195 - 2 T C 173.852 - 3 S N 128.305 - 3 S HN 8.112 - 4 V CA 63.578 - 4 V HA 3.913 - 4 V CB 31.996 - 4 V C 175.882 - 5 F N 119.085 - 5 F HN 7.852 - 5 F CA 58.686 - 5 F HA 4.524 - 5 F CB 39.220 - 5 F C 175.410 - 6 D N 119.703 - 6 D HN 8.031 - 6 D CA 54.682 - 6 D HA 4.651 - 6 D CB 41.451 - 6 D C 176.217 - 7 R N 120.178 - 7 R HN 7.889 - 7 R CA 56.380 - 7 R HA 4.394 - 7 R CB 32.008 - 7 R CG 27.165 - 7 R C 176.265 - 10 I N 115.838 - 10 I HN 7.124 - 10 I CA 60.112 - 10 I HA 4.351 - 10 I CB 40.057 - 10 I C 174.802 - 11 Q N 120.258 - 11 Q HN 8.270 - 11 Q CA 55.391 - 11 Q HA 4.311 - 11 Q CB 29.791 - 11 Q CG 33.845 - 11 Q C 175.492 - 12 F N 122.769 - 12 F HN 9.376 - 12 F CA 57.501 - 12 F HA 4.835 - 12 F CB 44.644 - 12 F C 173.250 - 13 Q N 115.339 - 13 Q HN 9.570 - 13 Q CA 53.718 - 13 Q HA 5.380 - 13 Q CB 32.529 - 13 Q CG 33.103 - 13 Q C 175.328 - 14 V N 121.850 - 14 V HN 8.906 - 14 V CA 62.894 - 14 V HA 4.765 - 14 V CB 32.529 - 14 V C 176.463 - 15 V N 123.149 - 15 V HN 9.124 - 15 V CA 58.838 - 15 V HA 5.532 - 15 V CB 35.874 - 15 V C 172.920 - 16 V N 120.297 - 16 V HN 9.360 - 16 V CA 58.686 - 16 V HA 5.280 - 16 V CB 36.381 - 16 V C 173.975 - 17 N N 125.976 - 17 N HN 7.502 - 17 N CA 50.070 - 17 N HA 4.530 - 17 N CB 36.870 - 18 H CA 58.661 - 18 H HA 4.236 - 18 H CB 29.918 - 18 H C 176.142 - 19 E N 118.547 - 19 E HN 6.919 - 19 E CA 55.366 - 19 E HA 4.489 - 19 E CB 29.563 - 19 E CG 35.326 - 19 E C 175.116 - 20 E N 114.776 - 20 E HN 7.833 - 20 E CA 57.343 - 20 E HA 3.228 - 20 E CB 26.827 - 20 E CG 37.124 - 20 E C 173.968 - 21 Q N 114.380 - 21 Q HN 7.342 - 21 Q CA 53.810 - 21 Q HA 4.034 - 21 Q CB 29.480 - 22 Y CA 57.470 - 22 Y HA 5.456 - 22 Y CB 43.329 - 22 Y C 176.094 - 23 S N 113.234 - 23 S HN 9.105 - 23 S CA 56.380 - 23 S HA 4.603 - 23 S CB 64.845 - 23 S C 174.200 - 24 I N 113.113 - 24 I HN 8.475 - 24 I CA 59.715 - 24 I HA 5.576 - 24 I CB 42.034 - 24 I C 174.480 - 25 W N 122.864 - 25 W HN 9.088 - 25 W CA 53.930 - 25 W HA 5.385 - 25 W CB 35.704 - 26 P CA 63.481 - 26 P HA 3.688 - 26 P CB 31.768 - 26 P CG 27.691 - 26 P C 176.764 - 27 E N 123.576 - 27 E HN 8.292 - 27 E CA 58.973 - 27 E HA 3.841 - 27 E CB 29.820 - 27 E CG 36.089 - 27 E C 176.400 - 28 Y N 112.100 - 28 Y HN 7.614 - 28 Y CA 57.495 - 28 Y HA 4.413 - 28 Y CB 36.812 - 28 Y C 174.733 - 29 K N 121.414 - 29 K HN 6.792 - 29 K CA 54.834 - 29 K HA 4.429 - 29 K CB 35.368 - 29 K CG 25.167 - 29 K C 175.807 - 30 E N 125.287 - 30 E HN 8.770 - 30 E CA 57.130 - 30 E HA 4.130 - 30 E CB 29.870 - 30 E CG 36.318 - 30 E C 177.300 - 31 I N 129.300 - 31 I HN 8.754 - 31 I CA 60.038 - 31 I HA 3.438 - 31 I CB 38.833 - 32 P CA 62.666 - 32 P HA 4.198 - 32 P CB 32.301 - 32 P CG 26.953 - 32 P C 175.403 - 33 Q N 119.909 - 33 Q HN 8.340 - 33 Q CA 57.320 - 33 Q HA 4.095 - 33 Q CB 28.882 - 33 Q CG 33.765 - 34 G CA 44.640 - 34 G HA2 3.516 - 34 G HA3 4.273 - 34 G C 173.500 - 35 W N 120.800 - 35 W HN 7.995 - 35 W CA 55.822 - 35 W HA 4.730 - 35 W CB 31.135 - 35 W C 174.364 - 36 R N 117.359 - 36 R HN 8.993 - 36 R CA 53.820 - 36 R HA 4.803 - 36 R CB 33.441 - 36 R CG 26.558 - 36 R C 174.781 - 37 A N 124.305 - 37 A HN 8.996 - 37 A CA 53.405 - 37 A HA 4.429 - 37 A CB 18.385 - 37 A C 178.116 - 38 A N 124.874 - 38 A HN 8.652 - 38 A CA 52.400 - 38 A HA 4.484 - 38 A CB 20.261 - 38 A C 177.324 - 39 G HN 8.980 - 39 G CA 45.683 - 39 G HA2 4.279 - 39 G HA3 3.767 - 40 K CA 54.986 - 40 K HA 4.518 - 40 K CB 34.100 - 40 K C 172.716 - 41 S N 122.103 - 41 S HN 8.581 - 41 S CA 56.709 - 41 S HA 5.500 - 41 S CB 66.544 - 41 S C 173.223 - 42 G HN 8.892 - 42 G CA 45.354 - 42 G HA2 4.119 - 42 G HA3 4.410 - 42 G C 172.744 - 43 L N 120.947 - 43 L HN 8.968 - 43 L CA 55.303 - 43 L HA 4.729 - 43 L CB 42.143 - 43 L CG 27.430 - 43 L C 179.184 - 44 K N 125.153 - 44 K HN 10.041 - 44 K CA 62.159 - 44 K HA 3.323 - 44 K CB 31.996 - 44 K CG 24.492 - 44 K C 178.603 - 45 K N 114.729 - 45 K HN 8.904 - 45 K CA 59.675 - 45 K HA 3.944 - 45 K CB 31.895 - 45 K CG 24.692 - 45 K C 178.616 - 46 D N 119.941 - 46 D HN 6.962 - 46 D CA 56.937 - 46 D HA 4.565 - 46 D CB 41.020 - 46 D C 179.341 - 47 C N 119.782 - 47 C HN 8.116 - 47 C CA 64.567 - 47 C HA 3.770 - 47 C CB 27.257 - 47 C C 176.559 - 48 L N 119.149 - 48 L HN 8.535 - 48 L CA 58.129 - 48 L HA 3.992 - 48 L CB 40.741 - 48 L C 179.225 - 49 A N 121.636 - 49 A HN 7.730 - 49 A CA 55.239 - 49 A HA 4.176 - 49 A CB 18.081 - 49 A C 179.949 - 50 Y N 119.576 - 50 Y HN 7.552 - 50 Y CA 61.247 - 50 Y HA 4.191 - 50 Y CB 38.434 - 50 Y C 176.948 - 51 I N 118.911 - 51 I HN 7.874 - 51 I CA 65.986 - 51 I HA 3.155 - 51 I CB 37.953 - 51 I C 176.818 - 52 E N 117.216 - 52 E HN 7.814 - 52 E CA 59.092 - 52 E HA 3.954 - 52 E CB 29.693 - 52 E CG 36.564 - 52 E C 178.213 - 53 E N 117.470 - 53 E HN 7.466 - 53 E CA 58.612 - 53 E HA 4.033 - 53 E CB 29.969 - 53 E CG 36.428 - 53 E C 178.274 - 54 V N 113.969 - 54 V HN 7.604 - 54 V CA 63.401 - 54 V HA 3.975 - 54 V CB 32.736 - 54 V C 176.955 - 55 W N 124.297 - 55 W HN 8.442 - 55 W CA 55.970 - 55 W HA 4.965 - 55 W CB 28.960 - 55 W C 175.900 - 56 T N 115.900 - 56 T HN 8.004 - 56 T CA 63.249 - 56 T HA 4.109 - 56 T CB 69.433 - 56 T C 174.604 - 57 D N 122.269 - 57 D HN 8.122 - 57 D CA 54.000 - 57 D HA 4.547 - 57 D CB 40.947 - 57 D C 175.600 - 58 M N 119.800 - 58 M HN 7.918 - 60 P CA 63.258 - 60 P HA 4.451 - 60 P CB 32.108 - 60 P CG 27.627 - 60 P C 176.928 - 61 L N 123.671 - 61 L HN 8.451 - 61 L CA 56.880 - 61 L HA 4.103 - 61 L CB 42.443 - 61 L CG 27.411 - 62 S CA 58.664 - 62 S HA 4.451 - 62 S CB 63.833 - 62 S C 175.200 - 63 L HN 8.519 - 63 L CA 55.645 - 63 L HA 4.422 - 63 L CB 42.262 - 63 L CG 27.126 - 63 L C 177.762 - 64 R N 120.036 - 64 R HN 8.030 - 64 R CA 57.571 - 64 R HA 4.122 - 64 R CB 30.552 - 64 R CG 27.165 - 64 R C 176.969 - 65 Q N 119.101 - 65 Q HN 8.321 - 65 Q CA 57.042 - 65 Q HA 4.227 - 65 Q CB 29.183 - 65 Q CG 33.845 - 65 Q C 176.504 - 66 H N 119.925 - 66 H HN 8.149 - 66 H CA 57.501 - 66 H HA 4.528 - 66 H CB 31.312 - 66 H C 176.217 - 67 M N 120.650 - 67 M HN 8.212 - 67 M CA 56.101 - 67 M HA 4.394 - 67 M CB 32.982 - 67 M CG 32.102 - 67 M C 176.285 - 68 D N 121.351 - 68 D HN 8.391 - 68 D CA 54.860 - 68 D HA 4.572 - 68 D CB 41.147 - 68 D C 176.695 - 69 K N 121.620 - 69 K HN 8.153 - 69 K CA 56.832 - 69 K HA 4.239 - 69 K CB 32.833 - 69 K CG 24.698 - 69 K C 176.887 - 70 A N 124.511 - 70 A HN 8.274 - 70 A CA 52.806 - 70 A HA 4.255 - 70 A CB 19.247 - 70 A C 177.844 - 71 A N 122.934 - 71 A HN 8.185 - 71 A CA 52.806 - 71 A HA 4.315 - 71 A CB 19.298 - 71 A C 178.363 - -S2 -1 0.684818444002 M -2 0.691301163298 T -3 0.699664351029 S -4 0.713253200165 V -5 0.693799749426 F -6 0.684628459874 D -7 0.664074809047 R -10 0.772197861852 I -11 0.792596935004 Q -12 0.837113246814 F -13 0.88160012405 Q -14 0.908828270235 V -15 0.928530216009 V -16 0.927902935988 V -17 0.905618612304 N -18 0.88996034374 H -19 0.874449214592 E -20 0.884309906282 E -21 0.876064706676 Q -22 0.886053699682 Y -23 0.887515426266 S -24 0.897192677093 I -25 0.876520633122 W -26 0.847098704188 P -27 0.829336524005 E -28 0.822901221452 Y -29 0.836200415755 K -30 0.840411196862 E -31 0.839904416165 I -32 0.798376255751 P -33 0.761575806651 Q -34 0.762817208172 G -35 0.796224041301 W -36 0.826300718089 R -37 0.801934769161 A -38 0.793988136271 A -39 0.81200005814 G -40 0.850803917565 K -41 0.858339332209 S -42 0.857102939798 G -43 0.869998797418 L -44 0.902918687479 K -45 0.921160164625 K -46 0.926120014773 D -47 0.91702776067 C -48 0.897173367964 L -49 0.884757084717 A -50 0.881885700635 Y -51 0.895037310312 I -52 0.890097219704 E -53 0.863467716332 E -54 0.792628679987 V -55 0.718480343145 W -56 0.630994807937 T -57 0.573386071052 D -58 0.499771612938 M -60 0.457404114563 P -61 0.462463846705 L -62 0.450225930105 S -63 0.480181101222 L -64 0.562326933804 R -65 0.6391236439 Q -66 0.714985812128 H -67 0.673484925053 M -68 0.647868798804 D -69 0.427641390986 K -70 0.295189784491 A -71 0.201194593781 A - -pH -6.50 diff --git a/train_model/shifts/7083.tab b/train_model/shifts/7083.tab deleted file mode 100644 index b6ab6e5..0000000 --- a/train_model/shifts/7083.tab +++ /dev/null @@ -1,740 +0,0 @@ -REMARK 106 T HN 7.830 48.953 28.348 -REMARK 106 T HA 4.376 48.953 28.348 -REMARK 106 T C 179.025 48.953 28.348 -REMARK 106 T CA 62.788 48.953 28.348 -REMARK 106 T CB 70.354 48.953 28.348 -REMARK 106 T N 119.880 48.953 28.348 - -DATA SEQUENCE ASIPSSASVQ LDSYNYDGST FSGKIYVKNI AYSKKVTVVY ADGSDNWNNN -DATA SEQUENCE GNIIAASFSG PISGSNYEYW TFSASVKGIK EFYIKYEVSG KTYYDNNNSA -DATA SEQUENCE NYQVST - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 A HA 4.292 - 1 A C 173.895 - 1 A CA 51.775 - 1 A CB 19.838 - 2 S HN 8.503 - 2 S HA 4.488 - 2 S C 172.725 - 2 S CA 57.722 - 2 S CB 63.625 - 2 S N 117.010 - 3 I HN 7.763 - 3 I HA 3.081 - 3 I C 173.845 - 3 I CA 58.660 - 3 I CB 38.687 - 3 I N 122.990 - 4 P HA 4.203 - 4 P C 174.655 - 4 P CA 61.972 - 4 P CB 31.371 - 5 S HN 7.778 - 5 S HA 4.438 - 5 S C 175.585 - 5 S CA 59.027 - 5 S CB 63.550 - 5 S N 112.110 - 6 S HN 8.077 - 6 S HA 4.627 - 6 S C 174.455 - 6 S CA 58.931 - 6 S CB 64.787 - 6 S N 113.190 - 7 A HN 8.057 - 7 A HA 4.407 - 7 A C 178.695 - 7 A CA 52.750 - 7 A CB 19.659 - 7 A N 125.090 - 8 S HN 8.813 - 8 S HA 4.157 - 8 S C 171.715 - 8 S CA 61.418 - 8 S CB 63.094 - 8 S N 118.180 - 9 V HN 7.215 - 9 V HA 5.120 - 9 V C 172.195 - 9 V CA 58.534 - 9 V CB 33.435 - 9 V N 114.950 - 10 Q HN 8.817 - 10 Q HA 4.883 - 10 Q C 174.305 - 10 Q CA 54.969 - 10 Q CB 33.558 - 10 Q N 125.610 - 11 L HN 9.634 - 11 L HA 4.017 - 11 L C 175.285 - 11 L CA 57.218 - 11 L CB 42.725 - 11 L N 130.620 - 12 D HN 8.817 - 12 D HA 4.978 - 12 D C 174.485 - 12 D CA 54.924 - 12 D CB 41.227 - 12 D N 125.800 - 13 S HN 7.447 - 13 S HA 4.715 - 13 S C 171.535 - 13 S CA 56.451 - 13 S CB 64.933 - 13 S N 107.690 - 14 Y HN 8.098 - 14 Y HA 5.499 - 14 Y C 172.745 - 14 Y CA 56.156 - 14 Y CB 41.402 - 14 Y N 114.890 - 15 N HN 9.321 - 15 N HA 4.800 - 15 N C 173.125 - 15 N CA 52.859 - 15 N CB 43.289 - 15 N N 118.010 - 16 Y HN 8.686 - 16 Y HA 5.795 - 16 Y C 174.295 - 16 Y CA 56.743 - 16 Y CB 41.052 - 16 Y N 122.010 - 17 D HN 7.304 - 17 D HA 4.757 - 17 D C 176.615 - 17 D CA 52.104 - 17 D CB 41.319 - 17 D N 125.920 - 19 S HN 7.965 - 19 S HA 4.705 - 19 S C 173.305 - 19 S CA 60.063 - 19 S CB 64.877 - 19 S N 114.320 - 20 T HN 9.700 - 20 T HA 4.910 - 20 T C 173.575 - 20 T CA 62.671 - 20 T CB 69.196 - 20 T N 121.000 - 21 F HN 9.280 - 21 F HA 5.986 - 21 F C 172.325 - 21 F CA 53.421 - 21 F CB 41.756 - 21 F N 132.310 - 22 S HN 8.838 - 22 S HA 4.601 - 22 S C 171.725 - 22 S CA 56.052 - 22 S CB 66.858 - 22 S N 121.040 - 23 G HN 6.444 - 23 G HA2 3.619 - 23 G HA3 3.420 - 23 G C 171.365 - 23 G CA 47.074 - 23 G N 102.720 - 24 K HN 8.204 - 24 K HA 5.055 - 24 K C 174.895 - 24 K CA 55.059 - 24 K CB 36.330 - 24 K N 117.200 - 25 I HN 9.390 - 25 I HA 4.290 - 25 I C 175.015 - 25 I CA 61.235 - 25 I CB 43.457 - 25 I N 123.790 - 26 Y HN 9.124 - 26 Y HA 5.048 - 26 Y C 175.705 - 26 Y CA 57.982 - 26 Y CB 39.535 - 26 Y N 124.200 - 27 V HN 9.149 - 27 V HA 4.235 - 27 V C 174.905 - 27 V CA 61.062 - 27 V CB 35.273 - 27 V N 122.900 - 28 K HN 8.590 - 28 K HA 3.368 - 28 K C 177.165 - 28 K CA 57.062 - 28 K CB 33.696 - 28 K N 128.970 - 29 N HN 9.049 - 29 N HA 4.594 - 29 N C 174.495 - 29 N CA 52.287 - 29 N CB 35.546 - 29 N N 128.030 - 30 I HN 7.444 - 30 I HA 3.729 - 30 I C 174.795 - 30 I CA 63.214 - 30 I CB 40.028 - 30 I N 124.970 - 31 A HN 7.132 - 31 A HA 4.383 - 31 A C 175.645 - 31 A CA 50.723 - 31 A CB 20.966 - 31 A N 117.720 - 32 Y HN 8.059 - 32 Y HA 4.368 - 32 Y C 176.945 - 32 Y CA 60.996 - 32 Y CB 38.936 - 32 Y N 117.320 - 33 S HN 8.060 - 33 S HA 4.438 - 33 S C 173.605 - 33 S CA 58.162 - 33 S CB 62.211 - 33 S N 114.010 - 34 K HN 8.075 - 34 K HA 4.883 - 34 K C 175.625 - 34 K CA 55.598 - 34 K CB 38.194 - 34 K N 124.900 - 35 K HN 8.067 - 35 K HA 4.588 - 35 K C 175.085 - 35 K CA 56.517 - 35 K CB 35.409 - 35 K N 119.790 - 36 V HN 8.754 - 36 V HA 4.820 - 36 V C 173.765 - 36 V CA 61.390 - 36 V CB 33.101 - 36 V N 129.690 - 37 T HN 9.167 - 37 T HA 5.071 - 37 T C 172.265 - 37 T CA 59.928 - 37 T CB 72.263 - 37 T N 120.140 - 38 V HN 9.060 - 38 V HA 4.365 - 38 V C 173.865 - 38 V CA 61.580 - 38 V CB 32.112 - 38 V N 124.880 - 39 V HN 8.358 - 39 V HA 4.789 - 39 V C 175.825 - 39 V CA 60.999 - 39 V CB 32.661 - 39 V N 129.420 - 40 Y HN 8.500 - 40 Y HA 5.688 - 40 Y C 172.675 - 40 Y CA 55.256 - 40 Y CB 43.913 - 40 Y N 120.210 - 41 A HN 8.026 - 41 A HA 3.955 - 41 A C 177.815 - 41 A CA 48.413 - 41 A CB 19.165 - 41 A N 124.690 - 42 D HN 7.436 - 42 D HA 4.597 - 42 D C 176.635 - 42 D CA 52.931 - 42 D CB 40.196 - 42 D N 121.600 - 43 G HN 8.067 - 43 G HA2 3.609 - 43 G HA3 3.381 - 43 G C 174.995 - 43 G CA 46.745 - 43 G N 103.060 - 44 S HN 8.077 - 44 S HA 4.626 - 44 S C 173.835 - 44 S CA 57.358 - 44 S CB 63.303 - 44 S N 116.430 - 45 D HN 8.468 - 45 D HA 4.025 - 45 D C 172.615 - 45 D CA 53.840 - 45 D CB 39.461 - 45 D N 120.030 - 46 N HN 7.663 - 46 N HA 4.844 - 46 N C 176.795 - 46 N CA 51.958 - 46 N CB 38.964 - 46 N N 115.230 - 47 W HN 9.027 - 47 W HA 4.274 - 47 W C 178.235 - 47 W CA 58.156 - 47 W CB 29.055 - 47 W N 125.990 - 48 N HN 9.070 - 48 N HA 4.384 - 48 N C 176.155 - 48 N CA 53.620 - 48 N CB 37.085 - 48 N N 121.500 - 49 N HN 9.108 - 49 N HA 4.314 - 49 N C 174.815 - 49 N CA 54.232 - 49 N CB 36.936 - 49 N N 115.190 - 50 N HN 7.258 - 50 N HA 4.744 - 50 N C 174.905 - 50 N CA 54.796 - 50 N CB 36.271 - 50 N N 110.830 - 51 G HN 7.258 - 51 G HA2 4.090 - 51 G HA3 3.443 - 51 G C 174.935 - 51 G CA 44.737 - 51 G N 102.220 - 52 N HN 9.185 - 52 N HA 4.772 - 52 N C 171.595 - 52 N CA 50.994 - 52 N CB 34.194 - 52 N N 124.490 - 53 I HN 7.446 - 53 I HA 5.383 - 53 I C 176.525 - 53 I CA 58.735 - 53 I CB 42.768 - 53 I N 117.600 - 54 I HN 9.033 - 54 I HA 4.282 - 54 I C 174.635 - 54 I CA 59.833 - 54 I CB 42.346 - 54 I N 125.200 - 55 A HN 8.852 - 55 A HA 4.764 - 55 A C 176.955 - 55 A CA 52.168 - 55 A CB 19.064 - 55 A N 130.090 - 56 A HN 8.599 - 56 A HA 5.140 - 56 A C 176.235 - 56 A CA 50.294 - 56 A CB 20.691 - 56 A N 126.280 - 57 S HN 9.312 - 57 S HA 4.913 - 57 S C 172.485 - 57 S CA 57.234 - 57 S CB 65.975 - 57 S N 113.960 - 58 F HN 7.509 - 58 F HA 4.892 - 58 F C 174.975 - 58 F CA 58.201 - 58 F CB 38.792 - 58 F N 125.000 - 59 S HN 8.015 - 59 S HA 4.408 - 59 S C 174.265 - 59 S CA 57.705 - 59 S CB 63.842 - 59 S N 122.420 - 60 G HN 6.431 - 60 G HA2 3.848 - 60 G HA3 3.442 - 60 G C 169.285 - 60 G CA 45.907 - 60 G N 104.410 - 61 P HA 4.809 - 61 P C 176.175 - 61 P CA 62.444 - 61 P CB 32.680 - 62 I HN 7.849 - 62 I HA 4.280 - 62 I C 176.425 - 62 I CA 61.067 - 62 I CB 36.985 - 62 I N 121.080 - 63 S HN 8.540 - 63 S HA 4.286 - 63 S C 175.285 - 63 S CA 60.033 - 63 S CB 62.722 - 63 S N 124.110 - 64 G HN 8.877 - 64 G HA2 3.942 - 64 G HA3 3.624 - 64 G C 173.285 - 64 G CA 45.515 - 64 G N 113.000 - 65 S HN 7.896 - 65 S HA 5.073 - 65 S C 173.205 - 65 S CA 56.910 - 65 S CB 67.965 - 65 S N 114.620 - 66 N HN 8.770 - 66 N HA 5.229 - 66 N C 173.515 - 66 N CA 52.016 - 66 N CB 38.297 - 66 N N 117.590 - 67 Y HN 8.653 - 67 Y HA 5.013 - 67 Y C 174.615 - 67 Y CA 57.936 - 67 Y CB 42.954 - 67 Y N 116.790 - 68 E HN 9.171 - 68 E HA 4.887 - 68 E C 175.205 - 68 E CA 53.650 - 68 E CB 33.653 - 68 E N 118.610 - 69 Y HN 9.004 - 69 Y HA 5.764 - 69 Y C 176.355 - 69 Y CA 57.110 - 69 Y CB 40.586 - 69 Y N 119.020 - 70 W HN 9.436 - 70 W HA 5.211 - 70 W C 175.195 - 70 W CA 56.921 - 70 W CB 31.046 - 70 W N 124.630 - 71 T HN 9.255 - 71 T HA 5.363 - 71 T C 172.435 - 71 T CA 59.068 - 71 T CB 71.778 - 71 T N 112.200 - 72 F HN 7.588 - 72 F HA 5.265 - 72 F C 173.755 - 72 F CA 55.101 - 72 F CB 42.293 - 72 F N 114.800 - 73 S HN 8.133 - 73 S HA 4.924 - 73 S C 173.125 - 73 S CA 58.034 - 73 S CB 62.954 - 73 S N 113.250 - 74 A HN 9.064 - 74 A HA 4.812 - 74 A C 175.605 - 74 A CA 51.445 - 74 A CB 23.610 - 74 A N 128.850 - 75 S HN 8.542 - 75 S HA 5.197 - 75 S C 174.265 - 75 S CA 57.602 - 75 S CB 62.534 - 75 S N 117.600 - 76 V HN 8.119 - 76 V HA 4.448 - 76 V C 174.875 - 76 V CA 60.419 - 76 V CB 35.928 - 76 V N 124.610 - 77 K HN 8.686 - 77 K HA 4.467 - 77 K C 176.205 - 77 K CA 56.280 - 77 K CB 32.436 - 77 K N 127.110 - 78 G HN 7.093 - 78 G HA2 3.835 - 78 G HA3 3.675 - 78 G C 171.115 - 78 G CA 45.269 - 78 G N 107.650 - 79 I HN 7.646 - 79 I HA 4.555 - 79 I C 172.335 - 79 I CA 59.321 - 79 I CB 38.003 - 79 I N 120.000 - 80 K HN 7.523 - 80 K HA 4.629 - 80 K C 176.165 - 80 K CA 55.463 - 80 K CB 35.845 - 80 K N 123.500 - 81 E HN 6.781 - 81 E HA 5.740 - 81 E C 174.695 - 81 E CA 54.005 - 81 E CB 32.102 - 81 E N 111.600 - 82 F HN 8.716 - 82 F HA 5.913 - 82 F C 172.145 - 82 F CA 57.574 - 82 F CB 41.987 - 82 F N 113.320 - 83 Y HN 9.250 - 83 Y HA 5.234 - 83 Y C 172.095 - 83 Y CA 56.487 - 83 Y CB 40.944 - 83 Y N 114.390 - 84 I HN 8.639 - 84 I HA 5.139 - 84 I C 174.065 - 84 I CA 59.288 - 84 I CB 40.107 - 84 I N 118.300 - 85 K HN 9.482 - 85 K HA 5.071 - 85 K C 173.055 - 85 K CA 55.007 - 85 K CB 36.904 - 85 K N 129.400 - 86 Y HN 9.170 - 86 Y HA 5.779 - 86 Y C 172.775 - 86 Y CA 52.474 - 86 Y CB 40.259 - 86 Y N 128.090 - 87 E HN 9.157 - 87 E HA 5.147 - 87 E C 174.955 - 87 E CA 54.170 - 87 E CB 32.717 - 87 E N 128.160 - 88 V HN 8.167 - 88 V HA 4.459 - 88 V C 173.455 - 88 V CA 60.481 - 88 V CB 32.952 - 88 V N 122.890 - 89 S HN 9.314 - 89 S HA 3.953 - 89 S C 174.475 - 89 S CA 58.020 - 89 S CB 62.437 - 89 S N 122.710 - 90 G HN 8.423 - 90 G HA2 3.866 - 90 G HA3 3.371 - 90 G C 173.895 - 90 G CA 45.171 - 90 G N 105.330 - 91 K HN 7.879 - 91 K HA 4.464 - 91 K C 174.995 - 91 K CA 54.056 - 91 K CB 35.023 - 91 K N 121.500 - 92 T HN 7.591 - 92 T HA 4.718 - 92 T C 172.265 - 92 T CA 61.553 - 92 T CB 69.933 - 92 T N 115.600 - 93 Y HN 9.229 - 93 Y HA 4.760 - 93 Y C 173.555 - 93 Y CA 55.678 - 93 Y CB 41.898 - 93 Y N 125.990 - 94 Y HN 8.828 - 94 Y HA 5.716 - 94 Y C 177.585 - 94 Y CA 56.388 - 94 Y CB 42.285 - 94 Y N 116.810 - 95 D HN 8.761 - 95 D HA 5.292 - 95 D C 176.505 - 95 D CA 54.271 - 95 D CB 41.654 - 95 D N 117.220 - 96 N HN 8.383 - 96 N HA 5.019 - 96 N C 175.585 - 96 N CA 49.900 - 96 N CB 37.764 - 96 N N 121.120 - 97 N HN 8.667 - 97 N HA 4.219 - 97 N C 176.195 - 97 N CA 52.778 - 97 N CB 34.761 - 97 N N 119.610 - 98 N HN 9.169 - 98 N HA 4.408 - 98 N C 174.605 - 98 N CA 54.310 - 98 N CB 36.967 - 98 N N 116.790 - 99 S HN 7.165 - 99 S HA 3.545 - 99 S C 172.715 - 99 S CA 61.621 - 99 S N 108.490 - 100 A HN 7.177 - 100 A HA 4.247 - 100 A C 179.185 - 100 A CA 53.422 - 100 A CB 20.213 - 100 A N 123.980 - 101 N HN 7.899 - 101 N HA 3.764 - 101 N C 173.955 - 101 N CA 54.727 - 101 N CB 38.556 - 101 N N 105.300 - 102 Y HN 8.265 - 102 Y HA 4.397 - 102 Y C 175.465 - 102 Y CA 58.910 - 102 Y CB 37.854 - 102 Y N 119.390 - 103 Q HN 8.559 - 103 Q HA 4.548 - 103 Q C 176.065 - 103 Q CA 54.031 - 103 Q CB 29.085 - 103 Q N 120.600 - 104 V HN 7.857 - 104 V HA 4.370 - 104 V C 175.495 - 104 V CA 62.484 - 104 V CB 32.089 - 104 V N 124.020 - 105 S HN 8.323 - 105 S HA 4.798 - 105 S C 173.635 - 105 S CA 57.623 - 105 S CB 64.327 - 105 S N 121.400 - -S2 -1 0.665796385141 A -2 0.65978361416 S -3 0.650749580825 I -4 0.674138818504 P -5 0.648299178054 S -6 0.681700091005 S -7 0.725842901142 A -8 0.854463565203 S -9 0.911171799528 V -10 0.897621329269 Q -11 0.885186284993 L -12 0.880930125136 D -13 0.894331930115 S -14 0.902916250082 Y -15 0.889048878595 N -16 0.874591438952 Y -17 0.832507834818 D -19 0.835566026363 S -20 0.884409085193 T -21 0.924166966077 F -22 0.91896202453 S -23 0.901102816055 G -24 0.862170192378 K -25 0.81813114147 I -26 0.798951703511 Y -27 0.803908174137 V -28 0.828977899555 K -29 0.843787575324 N -30 0.850780047592 I -31 0.842831669333 A -32 0.818086516587 Y -33 0.788223929962 S -34 0.797301497461 K -35 0.82753515562 K -36 0.872602247491 V -37 0.880500460276 T -38 0.886623502839 V -39 0.890889622076 V -40 0.895631527851 Y -41 0.870845220554 A -42 0.82718519308 D -43 0.805794593277 G -44 0.800784892134 S -45 0.822496181167 D -46 0.815609735348 N -47 0.805029193825 W -48 0.786524854563 N -49 0.796898502219 N -50 0.827123157616 N -51 0.866664551531 G -52 0.890097518556 N -53 0.884695541392 I -54 0.863037459917 I -55 0.849361295977 A -56 0.846691177396 A -57 0.820431715016 S -58 0.807149088902 F -59 0.803022448526 S -60 0.825105406616 G -61 0.787634127989 P -62 0.724030870963 I -63 0.709870628385 S -64 0.740525196559 G -65 0.810950992932 S -66 0.841329164691 N -67 0.867265280568 Y -68 0.880066586864 E -69 0.895256702503 Y -70 0.902781582646 W -71 0.910480692891 T -72 0.903710452249 F -73 0.882358921267 S -74 0.865537904008 A -75 0.834421713593 S -76 0.815490850776 V -77 0.803823651693 K -78 0.820021181201 G -79 0.85532544307 I -80 0.887783893087 K -81 0.919484933189 E -82 0.930459573915 F -83 0.93514610434 Y -84 0.936132966701 I -85 0.937147281295 K -86 0.935455525796 Y -87 0.910654205449 E -88 0.867949802719 V -89 0.823741708903 S -90 0.798731619059 G -91 0.809489038241 K -92 0.843026327758 T -93 0.882806618329 Y -94 0.900534783317 Y -95 0.884972551407 D -96 0.854481112011 N -97 0.845813956526 N -98 0.850712520321 N -99 0.878163134728 S -100 0.85952376254 A -101 0.842640189282 N -102 0.754106006801 Y -103 0.676960501809 Q -104 0.619017544955 V -105 0.603745798339 S - -pH -4.50 diff --git a/train_model/shifts/7107.tab b/train_model/shifts/7107.tab deleted file mode 100644 index ab2f75e..0000000 --- a/train_model/shifts/7107.tab +++ /dev/null @@ -1,932 +0,0 @@ -REMARK 3 T HA 4.569 79.477 23.300 -REMARK 3 T C 175.700 79.477 23.300 -REMARK 3 T CA 59.624 79.477 23.300 -REMARK 3 T CB 71.836 79.477 23.300 -REMARK 6 Q HN 7.500 46.200 23.300 -REMARK 6 Q HA 4.182 46.200 23.300 -REMARK 6 Q C 176.400 46.200 23.300 -REMARK 6 Q CA 57.941 46.200 23.300 -REMARK 6 Q CB 29.152 46.200 23.300 -REMARK 6 Q CG 35.057 46.200 23.300 -REMARK 6 Q N 116.313 46.200 23.300 -REMARK 37 A HN 8.260 48.730 23.300 -REMARK 37 A HA 4.231 48.730 23.300 -REMARK 37 A C 179.100 48.730 23.300 -REMARK 37 A CA 54.500 48.730 23.300 -REMARK 37 A CB 18.684 48.730 23.300 -REMARK 37 A N 121.413 48.730 23.300 -REMARK 38 M HN 7.450 42.657 23.300 -REMARK 38 M HA 4.502 42.657 23.300 -REMARK 38 M C 176.500 42.657 23.300 -REMARK 38 M CA 55.699 42.657 23.300 -REMARK 38 M CB 33.479 42.657 23.300 -REMARK 38 M CG 31.785 42.657 23.300 -REMARK 38 M N 113.213 42.657 23.300 -REMARK 51 N HN 9.526 39.857 23.300 -REMARK 51 N HA 5.201 39.857 23.300 -REMARK 51 N C 173.600 39.857 23.300 -REMARK 51 N CA 53.202 39.857 23.300 -REMARK 51 N CB 39.942 39.857 23.300 -REMARK 51 N N 119.413 39.857 23.300 -REMARK 59 T HA 4.025 57.933 23.300 -REMARK 59 T C 175.900 57.933 23.300 -REMARK 59 T CA 65.628 57.933 23.300 -REMARK 59 T CB 68.788 57.933 23.300 -REMARK 60 L HN 7.838 41.360 23.300 -REMARK 60 L HA 4.455 41.360 23.300 -REMARK 60 L C 176.600 41.360 23.300 -REMARK 60 L CA 55.708 41.360 23.300 -REMARK 60 L CB 43.361 41.360 23.300 -REMARK 60 L N 117.013 41.360 23.300 -REMARK 61 K HN 7.315 74.400 23.300 -REMARK 61 K HA 4.563 74.400 23.300 -REMARK 61 K C 173.800 74.400 23.300 -REMARK 61 K CA 55.761 74.400 23.300 -REMARK 61 K CB 33.863 74.400 23.300 -REMARK 61 K N 117.213 74.400 23.300 -REMARK 63 T HN 9.284 43.290 23.300 -REMARK 63 T HA 4.820 43.290 23.300 -REMARK 63 T C 172.800 43.290 23.300 -REMARK 63 T CA 59.474 43.290 23.300 -REMARK 63 T CB 72.168 43.290 23.300 -REMARK 63 T N 117.013 43.290 23.300 -REMARK 88 N HN 9.138 50.363 23.300 -REMARK 88 N HA 5.054 50.363 23.300 -REMARK 88 N C 172.700 50.363 23.300 -REMARK 88 N CA 52.679 50.363 23.300 -REMARK 88 N CB 43.688 50.363 23.300 -REMARK 88 N N 120.013 50.363 23.300 -REMARK 91 D HA 4.200 65.967 23.300 -REMARK 91 D C 175.900 65.967 23.300 -REMARK 91 D CA 55.123 65.967 23.300 -REMARK 91 D CB 39.625 65.967 23.300 -REMARK 92 G HN 7.950 44.477 23.300 -REMARK 92 G HA2 3.340 44.477 23.300 -REMARK 92 G HA3 3.950 44.477 23.300 -REMARK 92 G C 172.000 44.477 23.300 -REMARK 92 G CA 46.200 44.477 23.300 -REMARK 92 G N 101.313 44.477 23.300 -REMARK 111 L HN 8.621 40.480 23.300 -REMARK 111 L HA 5.182 40.480 23.300 -REMARK 111 L C 177.800 40.480 23.300 -REMARK 111 L CA 53.606 40.480 23.300 -REMARK 111 L CB 43.100 40.480 23.300 -REMARK 111 L CG 27.274 40.480 23.300 -REMARK 111 L N 121.613 40.480 23.300 -REMARK 120 C HN 9.090 41.640 23.300 -REMARK 120 C HA 5.183 41.640 23.300 -REMARK 120 C C 173.500 41.640 23.300 -REMARK 120 C CA 55.440 41.640 23.300 -REMARK 120 C CB 28.300 41.640 23.300 -REMARK 120 C N 124.013 41.640 23.300 -REMARK 133 K HN 9.504 41.263 23.300 -REMARK 133 K HA 3.691 41.263 23.300 -REMARK 133 K C 176.900 41.263 23.300 -REMARK 133 K CA 57.537 41.263 23.300 -REMARK 133 K CB 32.700 41.263 23.300 -REMARK 133 K CG 24.657 41.263 23.300 -REMARK 133 K N 126.913 41.263 23.300 -REMARK 135 E HN 7.965 50.470 23.300 -REMARK 135 E HA 4.093 50.470 23.300 -REMARK 135 E CA 57.780 50.470 23.300 -REMARK 135 E CB 31.405 50.470 23.300 -REMARK 135 E CG 36.474 50.470 23.300 -REMARK 135 E N 128.813 50.470 23.300 - -DATA SEQUENCE MATVQQLEGR WRLVDSKGFD EYMKELGVGI ALRKMGAMAK PDCIITCDGK -DATA SEQUENCE NLTIKTESTL KTTQFSCTLG EKFEETTADG RKTQTVCNFT DGALVQHQEW -DATA SEQUENCE DGKESTITRK LKDGKLVVEC VMNNVTCTRI YEKVE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 4 V HN 8.197 - 4 V HA 3.120 - 4 V C 175.700 - 4 V CA 64.100 - 4 V CB 30.962 - 4 V N 122.613 - 5 Q HN 8.132 - 5 Q HA 3.957 - 5 Q C 178.600 - 5 Q CA 59.440 - 5 Q CB 27.528 - 5 Q CG 35.160 - 5 Q N 118.613 - 7 L HN 7.676 - 7 L HA 4.327 - 7 L C 176.200 - 7 L CA 55.758 - 7 L CB 41.700 - 7 L CG 27.987 - 7 L N 115.913 - 8 E HN 7.222 - 8 E HA 4.041 - 8 E C 176.500 - 8 E CA 58.236 - 8 E CB 31.113 - 8 E CG 38.204 - 8 E N 114.813 - 9 G HN 8.689 - 9 G HA2 3.680 - 9 G HA3 4.030 - 9 G C 170.300 - 9 G CA 43.800 - 9 G N 109.413 - 10 R HN 8.220 - 10 R HA 4.933 - 10 R C 173.400 - 10 R CA 55.313 - 10 R CB 32.200 - 10 R N 119.313 - 11 W HN 9.298 - 11 W HA 5.305 - 11 W C 175.200 - 11 W CA 55.063 - 11 W CB 31.083 - 11 W N 127.713 - 12 R HN 10.228 - 12 R HA 5.418 - 12 R C 176.200 - 12 R CA 55.600 - 12 R CB 34.000 - 12 R N 125.513 - 13 L HN 7.883 - 13 L HA 3.395 - 13 L C 178.200 - 13 L CA 57.512 - 13 L CB 42.100 - 13 L N 128.513 - 14 V HN 9.403 - 14 V HA 4.572 - 14 V C 175.700 - 14 V CA 61.554 - 14 V CB 34.400 - 14 V N 119.513 - 15 D HN 7.729 - 15 D HA 4.892 - 15 D C 173.800 - 15 D CA 54.620 - 15 D CB 45.176 - 15 D N 119.413 - 16 S HN 8.235 - 16 S HA 4.979 - 16 S C 173.000 - 16 S CA 57.322 - 16 S CB 64.400 - 16 S N 115.913 - 17 K HN 9.007 - 17 K HA 4.886 - 17 K CA 55.568 - 17 K CB 35.562 - 17 K CG 24.842 - 17 K N 128.713 - 18 G HA2 4.300 - 18 G HA3 4.300 - 18 G C 175.400 - 18 G CA 46.400 - 19 F HN 8.340 - 19 F HA 4.815 - 19 F CA 59.704 - 19 F CB 39.493 - 19 F N 121.713 - 20 D HN 8.828 - 20 D HA 4.100 - 20 D C 177.700 - 20 D CA 58.543 - 20 D CB 41.718 - 20 D N 118.413 - 21 E HN 8.976 - 21 E HA 3.783 - 21 E C 175.200 - 21 E CA 60.960 - 21 E CB 27.995 - 21 E N 118.113 - 22 Y HN 8.146 - 22 Y HA 4.054 - 22 Y C 175.700 - 22 Y CB 39.163 - 22 Y N 121.413 - 23 M HN 8.308 - 23 M HA 3.529 - 23 M C 178.400 - 23 M CA 59.695 - 23 M CB 34.057 - 23 M CG 32.734 - 23 M N 116.213 - 24 K HN 8.571 - 24 K HA 3.861 - 24 K CA 60.308 - 24 K CB 32.148 - 24 K CG 25.470 - 24 K N 119.313 - 25 E HN 7.849 - 25 E HA 3.965 - 25 E C 178.100 - 25 E CA 58.706 - 25 E CB 28.846 - 25 E CG 34.990 - 25 E N 123.713 - 26 L HN 7.438 - 26 L HA 3.978 - 26 L C 177.800 - 26 L CA 56.245 - 26 L CB 44.400 - 26 L CG 25.469 - 26 L N 115.413 - 27 G HN 7.787 - 27 G HA2 4.190 - 27 G HA3 3.690 - 27 G C 174.700 - 27 G CA 44.900 - 27 G N 106.213 - 28 V HN 7.520 - 28 V HA 3.750 - 28 V C 176.800 - 28 V CA 63.073 - 28 V CB 32.000 - 28 V N 121.113 - 29 G HN 8.860 - 29 G HA2 3.920 - 29 G HA3 4.140 - 29 G C 174.400 - 29 G CA 45.200 - 29 G N 115.013 - 30 I HN 8.320 - 30 I HA 3.656 - 30 I C 176.600 - 30 I CA 64.861 - 30 I CB 38.427 - 30 I N 119.113 - 31 A HN 8.450 - 31 A HA 4.123 - 31 A C 181.233 - 31 A CA 55.570 - 31 A CB 17.742 - 31 A N 122.613 - 32 L HN 7.825 - 32 L HA 4.257 - 32 L C 179.100 - 32 L CA 57.160 - 32 L CB 41.900 - 32 L CG 27.820 - 32 L N 118.813 - 33 R HN 8.300 - 33 R HA 4.005 - 33 R C 179.700 - 33 R CA 59.659 - 33 R CB 29.800 - 33 R N 119.113 - 34 K HN 8.202 - 34 K HA 3.963 - 34 K C 179.000 - 34 K CA 59.485 - 34 K CB 32.200 - 34 K CG 25.305 - 34 K N 119.313 - 35 M HN 7.310 - 35 M HA 4.098 - 35 M C 179.200 - 35 M CA 58.900 - 35 M CB 32.971 - 35 M CG 31.892 - 35 M N 117.013 - 36 G HN 8.670 - 36 G HA2 2.940 - 36 G HA3 3.450 - 36 G C 174.900 - 36 G CA 47.400 - 36 G N 105.613 - 39 A HN 7.351 - 39 A HA 4.364 - 39 A CA 52.875 - 39 A CB 20.070 - 39 A N 121.313 - 41 P HA 4.892 - 41 P C 175.700 - 41 P CA 62.772 - 41 P CB 34.100 - 42 D HN 8.294 - 42 D HA 6.058 - 42 D C 175.800 - 42 D CA 52.700 - 42 D CB 42.366 - 42 D N 116.313 - 43 C HN 9.990 - 43 C HA 5.432 - 43 C C 173.200 - 43 C CA 56.997 - 43 C CB 28.900 - 43 C N 121.013 - 44 I HN 10.030 - 44 I HA 5.279 - 44 I C 176.200 - 44 I CA 61.117 - 44 I CB 40.345 - 44 I N 129.413 - 45 I HN 9.220 - 45 I HA 4.841 - 45 I C 176.000 - 45 I CA 60.730 - 45 I CB 39.804 - 45 I N 129.213 - 46 T HN 8.910 - 46 T HA 4.795 - 46 T C 175.200 - 46 T CA 60.788 - 46 T CB 71.200 - 46 T N 122.513 - 47 C HN 10.258 - 47 C HA 5.214 - 47 C C 172.400 - 47 C CA 58.506 - 47 C CB 29.100 - 47 C N 125.513 - 48 D HN 8.009 - 48 D HA 4.836 - 48 D C 176.900 - 48 D CA 53.012 - 48 D CB 41.084 - 48 D N 126.213 - 49 G HN 8.305 - 49 G HA2 3.290 - 49 G HA3 4.440 - 49 G C 173.100 - 49 G CA 45.100 - 49 G N 110.113 - 50 K HN 8.668 - 50 K HA 4.419 - 50 K C 174.200 - 50 K CA 58.192 - 50 K CB 35.000 - 50 K CG 24.975 - 50 K N 122.413 - 52 L HN 8.986 - 52 L HA 5.161 - 52 L C 174.700 - 52 L CA 53.924 - 52 L CB 46.583 - 52 L CG 27.927 - 52 L N 126.913 - 53 T HN 9.033 - 53 T HA 5.156 - 53 T C 173.000 - 53 T CA 61.516 - 53 T CB 72.000 - 53 T N 121.713 - 54 I HN 7.700 - 54 I HA 4.513 - 54 I C 174.500 - 54 I CA 61.418 - 54 I CB 38.276 - 54 I N 121.713 - 55 K HN 8.955 - 55 K HA 5.163 - 55 K C 174.400 - 55 K CA 54.012 - 55 K CB 35.900 - 55 K CG 25.225 - 55 K N 131.813 - 56 T HN 9.220 - 56 T HA 5.149 - 56 T C 172.600 - 56 T CA 62.504 - 56 T CB 68.963 - 56 T N 124.713 - 57 E HN 9.317 - 57 E HA 5.276 - 57 E C 174.400 - 57 E CA 54.500 - 57 E CB 34.267 - 57 E N 124.013 - 58 S HN 8.263 - 58 S HA 5.060 - 58 S CA 57.362 - 58 S CB 67.597 - 58 S N 118.113 - 62 T HN 8.842 - 62 T HA 5.786 - 62 T C 174.100 - 62 T CA 61.412 - 62 T CB 72.087 - 62 T N 124.913 - 64 Q HN 8.514 - 64 Q HA 5.395 - 64 Q C 174.000 - 64 Q CA 55.373 - 64 Q CB 32.328 - 64 Q CG 35.425 - 64 Q N 117.213 - 65 F HN 7.968 - 65 F HA 5.095 - 65 F C 172.400 - 65 F CA 56.602 - 65 F CB 42.027 - 65 F N 117.713 - 66 S HN 8.262 - 66 S HA 5.619 - 66 S C 172.400 - 66 S CA 56.666 - 66 S CB 65.938 - 66 S N 114.313 - 67 C HN 9.311 - 67 C HA 4.751 - 67 C C 172.800 - 67 C CA 55.508 - 67 C CB 32.700 - 67 C N 116.913 - 68 T HN 9.149 - 68 T HA 4.968 - 68 T C 175.800 - 68 T CA 61.330 - 68 T CB 70.381 - 68 T N 118.113 - 69 L HN 9.142 - 69 L HA 4.164 - 69 L C 178.100 - 69 L CA 57.194 - 69 L CB 40.500 - 69 L CG 27.125 - 69 L N 127.613 - 70 G HN 9.170 - 70 G HA2 3.770 - 70 G HA3 4.350 - 70 G C 173.700 - 70 G CA 45.500 - 70 G N 109.613 - 71 E HN 7.904 - 71 E HA 4.847 - 71 E C 176.500 - 71 E CA 54.948 - 71 E CB 31.300 - 71 E N 119.713 - 72 K HN 9.021 - 72 K HA 5.025 - 72 K C 175.700 - 72 K CA 57.150 - 72 K CB 32.900 - 72 K CG 24.800 - 72 K N 129.913 - 73 F HN 9.473 - 73 F HA 5.095 - 73 F C 171.800 - 73 F CA 55.784 - 73 F CB 41.886 - 73 F N 122.413 - 74 E HN 8.559 - 74 E HA 3.868 - 74 E C 180.600 - 74 E CA 60.270 - 74 E CB 32.034 - 74 E N 119.213 - 75 E HN 7.844 - 75 E HA 3.969 - 75 E C 178.000 - 75 E CA 58.764 - 75 E CB 28.800 - 75 E CG 34.977 - 75 E N 123.613 - 76 T HA 5.253 - 76 T C 176.200 - 76 T CA 61.735 - 76 T CB 68.978 - 77 T HN 8.890 - 77 T HA 4.428 - 77 T C 177.300 - 77 T CA 61.472 - 77 T CB 70.422 - 77 T N 119.813 - 78 A HN 9.807 - 78 A HA 3.542 - 78 A C 177.000 - 78 A CA 54.891 - 78 A CB 18.059 - 78 A N 124.513 - 79 D HN 9.173 - 79 D HA 4.202 - 79 D C 174.800 - 79 D CA 52.448 - 79 D CB 39.489 - 79 D N 107.013 - 80 G HN 7.614 - 80 G HA2 3.370 - 80 G HA3 4.040 - 80 G C 175.500 - 80 G CA 45.400 - 80 G N 107.513 - 81 R HN 7.177 - 81 R HA 3.984 - 81 R C 175.400 - 81 R CA 55.964 - 81 R CB 30.900 - 81 R N 118.513 - 82 K HN 7.996 - 82 K HA 5.370 - 82 K C 176.900 - 82 K CA 54.388 - 82 K CB 32.211 - 82 K CG 24.636 - 82 K N 120.713 - 83 T HN 9.120 - 83 T HA 4.872 - 83 T C 173.900 - 83 T CA 59.880 - 83 T CB 70.000 - 83 T N 114.813 - 84 Q HN 9.017 - 84 Q HA 4.784 - 84 Q C 176.000 - 84 Q CA 54.778 - 84 Q CB 29.210 - 84 Q CG 33.871 - 84 Q N 119.413 - 85 T HN 9.250 - 85 T HA 5.721 - 85 T C 171.700 - 85 T CA 60.028 - 85 T CB 70.398 - 85 T N 126.513 - 86 V HN 8.373 - 86 V HA 4.547 - 86 V C 174.400 - 86 V CA 61.302 - 86 V CB 35.879 - 86 V N 120.713 - 87 C HN 9.800 - 87 C HA 6.019 - 87 C C 173.500 - 87 C CA 56.533 - 87 C CB 30.400 - 87 C N 125.413 - 89 F HN 9.475 - 89 F HA 5.594 - 89 F C 174.200 - 89 F CA 57.196 - 89 F CB 40.313 - 89 F N 124.813 - 90 T HN 8.712 - 90 T HA 4.445 - 90 T CA 60.572 - 90 T CB 70.991 - 90 T N 123.413 - 93 A HN 7.170 - 93 A HA 4.644 - 93 A C 174.200 - 93 A CA 49.931 - 93 A CB 22.417 - 93 A N 121.413 - 94 L HN 8.843 - 94 L HA 5.060 - 94 L C 176.100 - 94 L CA 53.751 - 94 L CB 44.200 - 94 L CG 27.400 - 94 L N 119.913 - 95 V HN 9.956 - 95 V HA 4.436 - 95 V C 173.500 - 95 V CA 63.142 - 95 V CB 33.396 - 95 V N 133.113 - 96 Q HN 9.230 - 96 Q HA 5.260 - 96 Q C 173.200 - 96 Q CA 54.066 - 96 Q CB 29.800 - 96 Q N 130.813 - 97 H HN 9.265 - 97 H HA 5.375 - 97 H C 173.800 - 97 H CA 55.656 - 97 H CB 33.151 - 97 H N 128.213 - 98 Q HN 8.978 - 98 Q HA 4.917 - 98 Q C 175.700 - 98 Q CA 54.400 - 98 Q CB 32.500 - 98 Q CG 33.099 - 98 Q N 123.913 - 99 E HN 8.836 - 99 E HA 5.394 - 99 E C 176.100 - 99 E CA 55.276 - 99 E CB 33.700 - 99 E CG 36.700 - 99 E N 118.513 - 100 W HN 8.284 - 100 W HA 4.852 - 100 W C 172.400 - 100 W CA 57.806 - 100 W CB 31.711 - 100 W N 126.313 - 101 D HN 9.181 - 101 D HA 4.249 - 101 D C 175.200 - 101 D CA 55.274 - 101 D CB 41.242 - 101 D N 121.513 - 102 G HN 8.494 - 102 G HA2 3.560 - 102 G HA3 3.940 - 102 G C 173.900 - 102 G CA 45.900 - 102 G N 103.913 - 103 K HN 8.328 - 103 K HA 4.233 - 103 K C 175.000 - 103 K CA 54.483 - 103 K CB 33.800 - 103 K CG 24.632 - 103 K N 122.313 - 104 E HN 7.989 - 104 E HA 5.594 - 104 E C 175.100 - 104 E CA 54.644 - 104 E CB 33.827 - 104 E CG 35.465 - 104 E N 114.913 - 105 S HN 8.799 - 105 S HA 5.260 - 105 S C 172.800 - 105 S CA 56.853 - 105 S CB 66.188 - 105 S N 112.213 - 106 T HN 8.028 - 106 T HA 5.499 - 106 T C 173.200 - 106 T CA 62.058 - 106 T CB 71.047 - 106 T N 120.113 - 107 I HN 9.680 - 107 I HA 5.181 - 107 I C 176.600 - 107 I CA 60.640 - 107 I CB 41.836 - 107 I N 128.613 - 108 T HN 9.979 - 108 T HA 5.239 - 108 T C 173.200 - 108 T CA 61.876 - 108 T CB 70.192 - 108 T N 127.513 - 109 R HN 9.191 - 109 R HA 5.451 - 109 R C 173.400 - 109 R CA 54.624 - 109 R CB 32.800 - 109 R N 124.513 - 110 K HN 8.720 - 110 K HA 4.878 - 110 K C 173.200 - 110 K CA 54.280 - 110 K CB 36.400 - 110 K CG 23.937 - 110 K N 120.513 - 112 K HN 9.315 - 112 K HA 4.519 - 112 K CA 56.040 - 112 K CB 35.167 - 112 K CG 24.802 - 112 K N 125.213 - 113 D HA 4.362 - 113 D C 175.800 - 113 D CA 55.600 - 113 D CB 39.818 - 114 G HN 8.640 - 114 G HA2 3.720 - 114 G HA3 4.320 - 114 G C 173.900 - 114 G CA 45.600 - 114 G N 102.513 - 115 K HN 8.004 - 115 K HA 4.998 - 115 K C 173.600 - 115 K CA 54.982 - 115 K CB 34.100 - 115 K CG 25.837 - 115 K N 121.013 - 116 L HN 8.329 - 116 L HA 4.260 - 116 L C 174.300 - 116 L CA 54.288 - 116 L CB 42.200 - 116 L CG 26.208 - 116 L N 123.413 - 117 V HN 9.199 - 117 V HA 4.495 - 117 V C 175.300 - 117 V CA 62.075 - 117 V CB 32.539 - 117 V N 128.613 - 118 V HN 9.608 - 118 V HA 4.963 - 118 V C 175.100 - 118 V CA 60.824 - 118 V CB 32.800 - 118 V N 129.813 - 119 E HN 9.330 - 119 E HA 5.514 - 119 E C 176.100 - 119 E CA 54.163 - 119 E CB 32.700 - 119 E CG 37.077 - 119 E N 126.913 - 121 V HN 8.901 - 121 V HA 5.422 - 121 V C 177.500 - 121 V CA 60.329 - 121 V CB 35.392 - 121 V N 120.813 - 122 M HN 9.144 - 122 M HA 4.988 - 122 M C 174.200 - 122 M CA 56.532 - 122 M CB 34.900 - 122 M CG 32.743 - 122 M N 129.413 - 123 N HN 10.018 - 123 N HA 4.333 - 123 N CA 55.092 - 123 N CB 36.330 - 123 N N 126.913 - 124 N HA 4.680 - 124 N C 174.300 - 124 N CA 54.070 - 124 N CB 38.160 - 125 V HN 8.571 - 125 V HA 4.231 - 125 V C 174.700 - 125 V CA 63.079 - 125 V CB 33.048 - 125 V N 123.513 - 126 T HN 8.350 - 126 T HA 5.341 - 126 T C 173.700 - 126 T CA 60.763 - 126 T CB 71.000 - 126 T N 120.113 - 127 C HN 9.019 - 127 C HA 5.288 - 127 C C 173.100 - 127 C CA 55.295 - 127 C CB 29.700 - 127 C N 124.513 - 128 T HN 8.667 - 128 T HA 5.314 - 128 T C 173.800 - 128 T CA 61.985 - 128 T CB 70.976 - 128 T N 121.613 - 129 R HN 9.893 - 129 R HA 4.912 - 129 R C 173.200 - 129 R CA 54.381 - 129 R CB 34.000 - 129 R N 130.013 - 130 I HN 8.692 - 130 I HA 5.112 - 130 I C 174.700 - 130 I CA 59.717 - 130 I CB 39.915 - 130 I N 121.813 - 131 Y HN 9.873 - 131 Y HA 5.482 - 131 Y C 175.000 - 131 Y CA 56.222 - 131 Y CB 42.940 - 131 Y N 126.713 - 132 E HN 9.400 - 132 E HA 5.381 - 132 E C 176.100 - 132 E CA 53.710 - 132 E CB 33.194 - 132 E CG 36.538 - 132 E N 119.613 - 134 V HN 8.776 - 134 V HA 4.058 - 134 V C 175.100 - 134 V CA 62.364 - 134 V CB 32.644 - 134 V N 127.013 - -S2 -4 0.878604525087 V -5 0.872730605433 Q -7 0.838781284623 L -8 0.836477319127 E -9 0.84993978785 G -10 0.872430030459 R -11 0.887540909729 W -12 0.890902824269 R -13 0.879112577468 L -14 0.858180678926 V -15 0.85122729111 D -16 0.848222126428 S -17 0.851725368229 K -18 0.860607983368 G -19 0.877519051046 F -20 0.899495264748 D -21 0.906905378564 E -22 0.90875268875 Y -23 0.908672271296 M -24 0.897416288285 K -25 0.864511749112 E -26 0.801191860515 L -27 0.714466606879 G -28 0.689393422273 V -29 0.717542581043 G -30 0.79999817925 I -31 0.853657827343 A -32 0.865726878438 L -33 0.878935083993 R -34 0.886065120774 K -35 0.893589381804 M -36 0.882066227984 G -39 0.803423433234 A -41 0.841158868328 P -42 0.878902283563 D -43 0.89302949696 C -44 0.885077496213 I -45 0.867969636567 I -46 0.846734233412 T -47 0.835241673378 C -48 0.818787319167 D -49 0.825833257202 G -50 0.844216614326 K -52 0.893196070263 L -53 0.894713808122 T -54 0.89066059305 I -55 0.899767426041 K -56 0.901931193365 T -57 0.896918591687 E -58 0.883851259776 S -62 0.919952076375 T -64 0.912578932834 Q -65 0.909484889522 F -66 0.904808453019 S -67 0.882125882727 C -68 0.831366451983 T -69 0.778817017222 L -70 0.758352334633 G -71 0.789885278783 E -72 0.849140799677 K -73 0.898093327163 F -74 0.908303442506 E -75 0.886626222673 E -76 0.868795890091 T -77 0.858186827357 T -78 0.857118808353 A -79 0.838156764763 D -80 0.819463175766 G -81 0.81898886369 R -82 0.833143429412 K -83 0.862111997803 T -84 0.878435065933 Q -85 0.90448716644 T -86 0.908656233315 V -87 0.917515529821 C -89 0.90119501219 F -90 0.889711474454 T -93 0.903340945488 A -94 0.905388479 L -95 0.907918251719 V -96 0.902886211395 Q -97 0.887767929794 H -98 0.870416709043 Q -99 0.857733538484 E -100 0.829668045865 W -101 0.800581973385 D -102 0.793888628469 G -103 0.825618733492 K -104 0.872883130697 E -105 0.897093422311 S -106 0.90176552626 T -107 0.903826551928 I -108 0.910524702924 T -109 0.91238318419 R -110 0.898134900105 K -112 0.83449149352 K -113 0.820395375367 D -114 0.808094191851 G -115 0.823875467604 K -116 0.833363405038 L -117 0.862586061926 V -118 0.885520028554 V -119 0.906134561609 E -121 0.909339225949 V -122 0.888878864498 M -123 0.858823891276 N -124 0.827697637387 N -125 0.830473291359 V -126 0.852435758395 T -127 0.887411762879 C -128 0.899628218194 T -129 0.907944773011 R -130 0.907796930961 I -131 0.90698510497 Y -132 0.888426673503 E -134 0.833330833233 V - -pH -7.50 diff --git a/train_model/shifts/7115.tab b/train_model/shifts/7115.tab deleted file mode 100644 index 088e993..0000000 --- a/train_model/shifts/7115.tab +++ /dev/null @@ -1,1172 +0,0 @@ -REMARK 36 K HN 7.860 27.990 17.105 -REMARK 36 K HA 4.377 27.990 17.105 -REMARK 36 K C 176.100 27.990 17.105 -REMARK 36 K CA 55.964 27.990 17.105 -REMARK 36 K CB 32.764 27.990 17.105 -REMARK 36 K CG 24.200 27.990 17.105 -REMARK 36 K N 124.500 27.990 17.105 -REMARK 51 D HN 7.310 34.500 17.105 -REMARK 51 D HA 4.547 34.500 17.105 -REMARK 51 D C 177.200 34.500 17.105 -REMARK 51 D CA 53.364 34.500 17.105 -REMARK 51 D N 123.400 34.500 17.105 -REMARK 52 K HN 8.580 37.290 17.105 -REMARK 52 K C 176.900 37.290 17.105 -REMARK 52 K CA 57.764 37.290 17.105 -REMARK 52 K N 125.600 37.290 17.105 -REMARK 53 S HN 8.480 36.383 17.105 -REMARK 53 S C 173.700 36.383 17.105 -REMARK 53 S CA 59.164 36.383 17.105 -REMARK 53 S N 115.800 36.383 17.105 -REMARK 54 K HN 7.570 31.933 17.105 -REMARK 54 K C 176.100 31.933 17.105 -REMARK 54 K CA 54.664 31.933 17.105 -REMARK 54 K N 122.900 31.933 17.105 -REMARK 191 P C 178.200 41.203 17.105 -REMARK 191 P CA 65.064 41.203 17.105 -REMARK 191 P CB 36.264 41.203 17.105 -REMARK 191 P CG 24.300 41.203 17.105 -REMARK 192 K HN 7.660 44.900 17.105 -REMARK 192 K HA 4.087 44.900 17.105 -REMARK 192 K C 176.800 44.900 17.105 -REMARK 192 K CA 57.064 44.900 17.105 -REMARK 192 K N 112.400 44.900 17.105 -REMARK 193 I HN 7.470 43.223 17.105 -REMARK 193 I HA 4.177 43.223 17.105 -REMARK 193 I C 174.500 43.223 17.105 -REMARK 193 I CA 59.864 43.223 17.105 -REMARK 193 I CB 36.464 43.223 17.105 -REMARK 193 I N 122.500 43.223 17.105 -REMARK 194 V HN 7.940 34.920 17.105 -REMARK 194 V HA 4.487 34.920 17.105 -REMARK 194 V C 176.900 34.920 17.105 -REMARK 194 V CA 61.064 34.920 17.105 -REMARK 194 V N 126.500 34.920 17.105 -REMARK 205 T HN 7.310 33.417 17.105 -REMARK 205 T HA 4.237 33.417 17.105 -REMARK 205 T C 174.500 33.417 17.105 -REMARK 205 T CA 61.864 33.417 17.105 -REMARK 205 T N 110.400 33.417 17.105 -REMARK 206 K HN 7.800 42.527 17.105 -REMARK 206 K CA 56.364 42.527 17.105 -REMARK 206 K N 123.100 42.527 17.105 -REMARK 212 K HN 8.160 33.540 17.105 -REMARK 212 K HA 4.137 33.540 17.105 -REMARK 212 K C 175.800 33.540 17.105 -REMARK 212 K CA 55.764 33.540 17.105 -REMARK 212 K CB 32.964 33.540 17.105 -REMARK 212 K CG 26.000 33.540 17.105 -REMARK 212 K N 125.700 33.540 17.105 -REMARK 213 N HN 8.310 29.460 17.105 -REMARK 213 N C 175.800 29.460 17.105 -REMARK 213 N CA 52.864 29.460 17.105 -REMARK 213 N N 120.700 29.460 17.105 -REMARK 216 V HN 8.330 28.227 17.105 -REMARK 216 V HA 5.647 28.227 17.105 -REMARK 216 V C 175.400 28.227 17.105 -REMARK 216 V CA 60.364 28.227 17.105 -REMARK 216 V CB 36.064 28.227 17.105 -REMARK 216 V N 116.400 28.227 17.105 -REMARK 217 V HN 8.430 34.923 17.105 -REMARK 217 V HA 4.157 34.923 17.105 -REMARK 217 V CA 63.164 34.923 17.105 -REMARK 217 V CB 34.664 34.923 17.105 -REMARK 217 V N 124.900 34.923 17.105 - -DATA SEQUENCE MATVEPETTP TPNPPTTEEE KTESNQEVAN PEHYIKHPLQ NRWALWFFKN -DATA SEQUENCE DKSKTWQANL RLISKFDTVE DFWALYNHIQ LSSNLMPGCD YSLFKDGIEP -DATA SEQUENCE MWEDEKNKRG GRWLITLNKQ QRRSDLDRFW LETLLCLIGE SFDDYSDDVC -DATA SEQUENCE GAVVNVRAKG DKIAIWTTEC ENREAVTHIG RVYKERLGLP PKIVIGYQSH -DATA SEQUENCE ADTATKSGST TKNRFVV -DATA SEQUENCE ADTATKSGST TKNRFVV - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 T C 174.100 - 3 T CA 61.994 - 4 V HN 8.150 - 4 V HA 4.347 - 4 V C 175.700 - 4 V CA 61.904 - 4 V N 123.900 - 5 E HN 8.370 - 5 E HA 4.127 - 5 E CA 54.054 - 5 E N 127.200 - 6 P C 176.800 - 6 P CA 62.854 - 7 E HN 8.410 - 7 E HA 4.347 - 7 E C 176.700 - 7 E CA 56.554 - 7 E N 121.700 - 8 T HN 8.080 - 8 T HA 4.377 - 8 T C 174.400 - 8 T CA 61.394 - 8 T N 116.100 - 9 T HN 8.120 - 9 T HA 4.347 - 9 T CA 59.694 - 9 T N 120.200 - 10 P C 176.800 - 10 P CA 62.854 - 10 P CG 27.164 - 11 T HN 8.210 - 11 T HA 4.437 - 11 T CA 59.494 - 11 T CB 69.674 - 11 T N 118.400 - 12 P C 175.200 - 12 P CA 63.254 - 12 P CB 32.274 - 12 P CG 27.264 - 13 N HN 8.060 - 13 N HA 4.267 - 13 N CA 50.214 - 13 N N 119.900 - 15 P HA 4.377 - 15 P C 177.100 - 15 P CA 62.754 - 16 T HN 8.170 - 16 T HA 4.487 - 16 T C 174.700 - 16 T CA 61.394 - 16 T N 115.100 - 17 T HN 8.050 - 17 T HA 4.367 - 17 T C 174.500 - 17 T CA 61.494 - 17 T N 116.600 - 18 E HN 8.320 - 18 E HA 4.337 - 18 E CA 56.554 - 18 E CB 30.134 - 18 E CG 35.764 - 18 E N 123.600 - 19 E HN 8.290 - 19 E C 176.500 - 19 E CA 56.654 - 19 E N 122.600 - 20 E HN 8.270 - 20 E HA 4.237 - 20 E C 176.500 - 20 E CA 56.754 - 20 E CB 30.234 - 20 E CG 36.064 - 20 E N 122.500 - 21 K HN 8.210 - 21 K HA 4.207 - 21 K C 176.700 - 21 K CA 56.154 - 21 K N 123.600 - 22 T HN 8.100 - 22 T HA 4.347 - 22 T C 174.700 - 22 T CA 61.694 - 22 T N 116.600 - 23 E HN 8.340 - 23 E HA 4.307 - 23 E C 176.500 - 23 E CA 56.454 - 23 E CB 30.034 - 23 E CG 35.964 - 23 E N 123.900 - 24 S HN 8.230 - 24 S HA 4.387 - 24 S C 174.300 - 24 S CA 58.114 - 24 S CB 63.574 - 24 S N 117.400 - 25 N HN 8.330 - 25 N HA 4.657 - 25 N C 175.100 - 25 N CA 53.114 - 25 N CB 38.474 - 25 N N 121.400 - 26 Q HN 8.180 - 26 Q HA 4.267 - 26 Q C 175.800 - 26 Q CA 55.854 - 26 Q CB 29.634 - 26 Q CG 33.564 - 26 Q N 121.000 - 27 E HN 8.250 - 27 E HA 4.227 - 27 E C 176.400 - 27 E CA 56.554 - 27 E CB 30.234 - 27 E CG 35.864 - 27 E N 122.800 - 28 V HN 7.970 - 28 V HA 4.037 - 28 V C 175.700 - 28 V CA 62.004 - 28 V CB 33.364 - 28 V N 121.800 - 29 A HN 8.190 - 29 A HA 4.247 - 29 A C 177.000 - 29 A CA 52.244 - 29 A CB 19.464 - 29 A N 128.300 - 30 N HN 8.250 - 30 N HA 4.877 - 30 N CA 51.014 - 30 N CB 38.374 - 30 N N 119.500 - 31 P HA 4.277 - 31 P C 177.100 - 31 P CA 63.454 - 31 P CB 32.274 - 31 P CG 27.164 - 32 E HN 8.260 - 32 E HA 4.107 - 32 E C 176.400 - 32 E CA 56.854 - 32 E CB 29.834 - 32 E CG 35.464 - 32 E N 119.900 - 33 H HN 7.880 - 33 H HA 4.567 - 33 H C 174.300 - 33 H CA 55.614 - 33 H CB 30.674 - 33 H N 119.600 - 34 Y HN 7.750 - 34 Y HA 4.497 - 34 Y C 174.900 - 34 Y CA 57.414 - 34 Y CB 38.774 - 34 Y N 121.600 - 35 I HN 7.700 - 35 I HA 4.047 - 35 I C 175.200 - 35 I CA 60.634 - 35 I CB 39.144 - 35 I N 124.200 - 37 H HN 10.700 - 37 H CA 54.414 - 37 H N 123.400 - 38 P HA 4.997 - 38 P C 177.000 - 38 P CA 62.254 - 38 P CB 33.374 - 39 L HN 8.040 - 39 L HA 5.357 - 39 L C 177.500 - 39 L CA 52.784 - 39 L N 122.400 - 40 Q HN 8.690 - 40 Q HA 3.997 - 40 Q C 175.500 - 40 Q CA 58.254 - 40 Q CB 29.434 - 40 Q CG 33.964 - 40 Q N 121.500 - 41 N HN 7.960 - 41 N C 171.000 - 41 N CA 51.714 - 41 N N 115.600 - 42 R HN 7.820 - 42 R HA 4.617 - 42 R C 174.800 - 42 R CA 54.354 - 42 R N 117.000 - 43 W HN 7.980 - 43 W C 173.200 - 43 W CA 55.814 - 43 W N 125.800 - 44 A HN 9.070 - 44 A HA 4.997 - 44 A C 174.900 - 44 A CA 50.544 - 44 A CB 22.764 - 44 A N 122.300 - 45 L HN 8.470 - 45 L C 174.500 - 45 L CA 53.584 - 45 L N 124.500 - 46 W HN 10.110 - 46 W C 174.600 - 46 W CA 55.614 - 46 W N 128.800 - 47 F HN 9.720 - 47 F C 172.500 - 47 F CA 55.314 - 47 F N 122.600 - 48 F HN 8.120 - 48 F C 172.600 - 48 F CA 55.914 - 48 F N 129.000 - 49 K HN 6.510 - 49 K C 174.400 - 49 K CA 54.454 - 49 K CB 34.974 - 49 K N 125.500 - 50 N HN 7.390 - 50 N HA 4.097 - 50 N C 174.400 - 50 N CA 53.014 - 50 N N 121.800 - 55 T HN 7.760 - 55 T C 174.300 - 55 T CA 60.794 - 55 T N 111.500 - 56 W HN 8.380 - 56 W C 178.100 - 56 W N 121.800 - 57 Q HN 8.120 - 57 Q C 178.100 - 57 Q CA 59.054 - 57 Q N 116.400 - 58 A HN 7.390 - 58 A HA 4.167 - 58 A C 177.900 - 58 A CA 53.244 - 58 A CB 19.264 - 58 A N 120.500 - 59 N HN 7.480 - 59 N C 174.600 - 59 N CA 53.314 - 59 N N 118.000 - 60 L HN 7.240 - 60 L C 177.300 - 60 L CA 54.584 - 60 L N 124.400 - 61 R HN 9.500 - 61 R C 174.100 - 61 R CA 54.554 - 61 R N 127.000 - 63 I HN 9.340 - 63 I HA 4.007 - 63 I C 176.000 - 63 I CA 62.834 - 63 I N 129.400 - 64 S HN 7.130 - 64 S HA 4.367 - 64 S C 172.100 - 64 S CA 57.814 - 64 S N 109.100 - 65 K HN 8.110 - 65 K HA 5.687 - 65 K C 176.100 - 65 K CA 55.354 - 65 K N 120.800 - 66 F HN 8.440 - 66 F C 174.500 - 66 F CA 56.614 - 66 F N 115.500 - 67 D HN 9.260 - 67 D C 177.300 - 67 D CA 53.914 - 67 D N 116.500 - 68 T HN 7.460 - 68 T C 174.100 - 68 T CA 60.194 - 68 T N 107.100 - 69 V HN 8.790 - 69 V C 176.900 - 69 V CA 66.404 - 69 V CB 33.764 - 69 V N 123.400 - 70 E HN 9.800 - 70 E C 180.000 - 70 E CA 61.754 - 70 E N 120.200 - 71 D HN 8.100 - 71 D C 178.400 - 71 D CA 56.814 - 71 D N 118.900 - 72 F HN 7.490 - 72 F C 175.700 - 72 F CA 60.914 - 72 F N 122.800 - 73 W HN 7.590 - 73 W C 177.700 - 73 W CA 59.914 - 73 W N 119.500 - 74 A HN 7.720 - 74 A HA 4.137 - 74 A C 179.800 - 74 A CA 54.744 - 74 A CB 18.364 - 74 A N 120.100 - 75 L HN 6.970 - 75 L C 177.400 - 75 L CA 56.984 - 75 L N 119.700 - 76 Y HN 8.290 - 76 Y C 177.100 - 76 Y CA 62.014 - 76 Y N 119.900 - 77 N HN 8.090 - 77 N C 176.100 - 77 N CA 54.214 - 77 N N 111.400 - 78 H HN 7.530 - 78 H HA 4.647 - 78 H C 174.300 - 78 H CA 56.814 - 78 H CB 31.074 - 78 H N 117.700 - 79 I HN 6.880 - 79 I C 176.100 - 79 I CA 60.234 - 79 I N 114.000 - 80 Q HN 8.080 - 80 Q C 178.200 - 80 Q CA 56.454 - 80 Q N 121.700 - 81 L HN 8.640 - 81 L C 178.300 - 81 L CG 26.864 - 81 L N 128.500 - 82 S HN 9.430 - 82 S C 175.800 - 82 S N 121.300 - 83 S HN 9.360 - 83 S C 175.500 - 83 S CA 60.314 - 83 S N 114.100 - 84 N HN 7.810 - 84 N HA 3.827 - 84 N C 175.400 - 84 N CA 52.314 - 84 N N 120.100 - 85 L HN 7.440 - 85 L C 176.600 - 85 L CA 54.784 - 85 L N 122.500 - 86 M HN 8.000 - 86 M CB 32.234 - 86 M CG 32.264 - 86 M N 120.300 - 87 P C 177.500 - 88 G HN 8.890 - 88 G C 173.800 - 88 G CA 43.864 - 88 G N 111.900 - 89 C HN 7.320 - 89 C C 172.500 - 89 C CA 58.214 - 89 C N 118.700 - 90 D HN 8.290 - 90 D C 177.700 - 90 D CA 52.114 - 90 D N 117.900 - 91 Y HN 7.710 - 91 Y C 175.900 - 91 Y CA 56.614 - 91 Y N 115.600 - 92 S HN 9.020 - 92 S C 173.000 - 92 S CA 57.414 - 92 S N 111.900 - 93 L HN 9.490 - 93 L C 174.900 - 93 L CA 54.184 - 93 L CG 27.764 - 93 L N 127.000 - 94 F HN 9.500 - 94 F HA 5.617 - 94 F C 176.100 - 94 F CA 56.214 - 94 F N 126.500 - 95 K HN 7.830 - 95 K C 176.500 - 95 K CA 57.754 - 95 K N 123.800 - 96 D HN 8.040 - 96 D C 176.800 - 96 D CA 55.814 - 96 D N 121.200 - 97 G HN 8.830 - 97 G HA2 4.100 - 97 G HA3 3.470 - 97 G C 173.800 - 97 G CA 43.764 - 97 G N 115.500 - 98 I HN 7.930 - 98 I C 175.900 - 98 I CA 61.034 - 98 I N 121.500 - 99 E HN 8.590 - 99 E CA 54.254 - 99 E N 129.700 - 100 P C 172.500 - 100 P CA 60.954 - 101 M HN 8.010 - 101 M HA 5.627 - 101 M C 176.800 - 101 M CA 53.954 - 101 M N 119.100 - 102 W HN 9.090 - 102 W CA 59.914 - 102 W N 127.900 - 103 E HN 7.240 - 103 E C 177.700 - 103 E CA 57.454 - 103 E N 113.000 - 104 D HN 6.800 - 104 D HA 3.857 - 104 D C 178.000 - 104 D CA 55.014 - 104 D N 120.900 - 105 E HN 9.010 - 105 E HA 4.317 - 105 E C 178.300 - 105 E CA 60.154 - 105 E CB 30.234 - 105 E N 129.400 - 106 K HN 9.540 - 106 K C 177.000 - 106 K CA 56.854 - 106 K N 116.000 - 107 N HN 8.130 - 107 N C 177.800 - 107 N CA 53.614 - 107 N N 115.200 - 108 K HN 8.040 - 108 K HA 4.327 - 108 K C 179.000 - 108 K CA 60.854 - 108 K N 123.300 - 109 R HN 9.210 - 109 R HA 4.587 - 109 R C 176.700 - 109 R CA 55.954 - 109 R N 122.300 - 110 G HN 8.470 - 110 G HA2 4.170 - 110 G C 173.600 - 110 G CA 43.764 - 110 G N 110.800 - 111 G HN 7.410 - 111 G HA2 3.770 - 111 G HA3 4.110 - 111 G C 177.100 - 111 G CA 44.364 - 111 G N 112.900 - 112 R HN 7.230 - 112 R C 174.100 - 112 R CA 52.254 - 112 R N 114.500 - 113 W HN 8.780 - 113 W C 175.200 - 113 W CA 56.514 - 113 W N 124.000 - 114 L HN 8.620 - 114 L C 174.700 - 114 L CA 54.484 - 114 L N 124.900 - 115 I HN 9.710 - 115 I C 174.800 - 115 I CA 59.634 - 115 I CB 40.244 - 115 I N 127.500 - 116 T HN 8.200 - 116 T HA 4.637 - 116 T C 174.200 - 116 T CA 60.694 - 116 T CB 70.174 - 116 T N 119.400 - 117 L HN 8.700 - 117 L C 176.500 - 117 L CA 54.084 - 117 L N 126.900 - 118 N HN 8.660 - 118 N C 178.100 - 118 N CA 52.014 - 118 N CB 39.474 - 118 N N 120.000 - 119 K HN 8.780 - 119 K C 179.100 - 119 K CA 59.954 - 119 K N 123.300 - 120 Q HN 8.540 - 120 Q C 177.700 - 120 Q CA 58.154 - 120 Q N 119.300 - 121 Q HN 7.890 - 121 Q C 177.100 - 121 Q CA 56.354 - 121 Q N 117.800 - 122 R HN 7.610 - 122 R CA 59.654 - 122 R N 123.400 - 123 R C 176.900 - 123 R CA 57.854 - 124 S HN 7.570 - 124 S HA 4.457 - 124 S C 176.400 - 124 S CA 59.314 - 124 S N 111.500 - 125 D HN 8.030 - 125 D C 175.600 - 125 D CA 55.914 - 125 D N 121.400 - 126 L HN 7.360 - 126 L C 177.200 - 126 L CA 60.184 - 126 L N 120.300 - 127 D HN 8.010 - 127 D C 179.500 - 127 D CA 55.914 - 127 D N 121.200 - 128 R HN 8.110 - 128 R C 179.200 - 128 R CA 59.254 - 128 R N 121.500 - 129 F HN 8.660 - 129 F C 180.300 - 129 F CA 57.414 - 129 F N 119.500 - 130 W HN 9.340 - 130 W C 176.800 - 130 W CA 59.514 - 130 W N 126.400 - 131 L HN 8.570 - 131 L C 178.500 - 131 L CA 58.384 - 131 L CG 26.864 - 131 L N 120.500 - 132 E HN 8.030 - 132 E C 179.900 - 132 E CA 58.854 - 132 E N 116.100 - 133 T HN 7.820 - 133 T HA 6.027 - 133 T C 174.900 - 133 T CA 68.394 - 133 T N 117.800 - 134 L HN 7.800 - 134 L C 175.100 - 134 L CA 57.884 - 134 L CG 24.764 - 134 L N 121.200 - 135 L HN 7.980 - 135 L C 181.300 - 135 L CA 57.084 - 135 L CG 25.264 - 135 L N 117.000 - 136 C HN 7.950 - 136 C HA 3.867 - 136 C C 176.400 - 136 C CA 62.114 - 136 C N 120.700 - 137 L HN 7.090 - 137 L C 179.200 - 137 L CA 58.184 - 137 L CG 29.864 - 137 L N 121.300 - 138 I HN 7.640 - 138 I C 178.300 - 138 I CA 63.834 - 138 I N 111.500 - 139 G HN 7.350 - 139 G HA2 3.870 - 139 G HA3 3.250 - 139 G C 172.400 - 139 G CA 43.464 - 139 G N 108.400 - 140 E HN 7.740 - 140 E C 178.000 - 140 E CA 56.054 - 140 E N 117.600 - 141 S HN 7.310 - 141 S C 173.400 - 141 S CA 60.314 - 141 S N 112.700 - 142 F HN 7.800 - 142 F C 174.500 - 142 F CA 56.014 - 142 F N 118.100 - 143 D HN 8.000 - 143 D C 177.800 - 143 D CA 56.014 - 143 D N 117.800 - 144 D HN 8.590 - 144 D C 176.500 - 144 D CA 56.114 - 144 D N 124.000 - 145 Y HN 7.690 - 145 Y C 176.500 - 145 Y CA 57.214 - 145 Y N 117.500 - 146 S HN 7.520 - 146 S CA 63.214 - 146 S N 117.700 - 147 D HN 8.520 - 147 D C 176.600 - 147 D CA 56.614 - 147 D CB 40.274 - 147 D N 121.600 - 148 D HN 7.680 - 148 D C 176.800 - 148 D CA 55.414 - 148 D N 119.700 - 149 V HN 7.510 - 149 V C 175.900 - 149 V CA 64.604 - 149 V CB 32.764 - 149 V N 120.500 - 150 C HN 9.150 - 150 C C 172.900 - 150 C CA 58.714 - 150 C N 124.800 - 151 G HN 7.250 - 151 G HA2 4.250 - 151 G C 169.600 - 151 G CA 45.864 - 151 G N 104.000 - 152 A HN 8.550 - 152 A HA 5.457 - 152 A C 175.500 - 152 A CA 50.844 - 152 A N 121.800 - 153 V HN 8.730 - 153 V C 175.400 - 153 V CA 61.404 - 153 V CB 37.964 - 153 V N 119.800 - 154 V HN 8.910 - 154 V C 172.500 - 154 V CA 57.704 - 154 V CB 34.364 - 154 V N 128.800 - 155 N HN 9.220 - 155 N C 173.700 - 155 N CA 51.714 - 155 N N 123.400 - 156 V HN 8.130 - 156 V C 178.500 - 156 V CA 62.104 - 156 V CB 31.664 - 156 V N 125.800 - 157 R HN 9.170 - 157 R C 175.800 - 157 R CA 52.954 - 157 R N 131.600 - 158 A HN 8.750 - 158 A HA 4.107 - 158 A C 179.500 - 158 A CA 54.644 - 158 A CB 18.764 - 158 A N 125.400 - 159 K HN 7.910 - 159 K C 176.100 - 159 K CA 56.454 - 159 K N 113.400 - 160 G HN 6.970 - 160 G HA2 4.160 - 160 G HA3 3.320 - 160 G C 171.900 - 160 G CA 44.464 - 160 G N 109.900 - 161 D HN 7.990 - 161 D C 175.000 - 161 D CA 54.314 - 161 D N 124.600 - 162 K HN 8.520 - 162 K C 175.200 - 162 K CA 55.054 - 162 K N 119.200 - 163 I HN 8.760 - 163 I C 173.500 - 163 I CA 60.634 - 163 I N 121.000 - 164 A HN 9.030 - 164 A HA 6.337 - 164 A C 178.200 - 164 A CA 50.544 - 164 A N 126.100 - 165 I HN 8.210 - 165 I C 175.400 - 165 I CA 61.134 - 165 I N 117.400 - 166 W HN 9.660 - 166 W C 176.600 - 166 W CA 56.414 - 166 W N 131.200 - 167 T HN 9.550 - 167 T HA 5.997 - 167 T C 177.500 - 167 T CA 60.494 - 167 T N 115.200 - 168 T HN 8.700 - 168 T C 172.600 - 168 T CA 63.494 - 168 T N 117.200 - 169 E HN 8.270 - 169 E C 177.100 - 169 E CA 54.554 - 169 E N 120.600 - 170 C HN 9.340 - 170 C HA 4.397 - 170 C C 174.600 - 170 C CA 60.114 - 170 C N 129.400 - 171 E HN 8.990 - 171 E HA 4.427 - 171 E C 177.200 - 171 E CA 56.154 - 171 E CG 36.564 - 171 E N 116.400 - 172 N HN 7.030 - 172 N HA 4.957 - 172 N C 174.100 - 172 N CA 50.914 - 172 N N 120.400 - 173 R HN 7.660 - 173 R C 178.200 - 173 R CA 59.854 - 173 R N 123.400 - 174 E HN 8.720 - 174 E C 177.900 - 174 E CA 60.154 - 174 E N 121.000 - 175 A HN 7.110 - 175 A C 178.900 - 175 A CA 54.044 - 175 A CB 20.264 - 175 A N 121.800 - 176 V HN 8.060 - 176 V C 180.100 - 176 V CA 67.704 - 176 V CB 32.264 - 176 V N 116.100 - 177 T HN 7.830 - 177 T HA 4.077 - 177 T C 175.700 - 177 T CA 66.294 - 177 T N 112.400 - 178 H HN 7.400 - 178 H C 176.600 - 178 H CA 60.614 - 178 H N 123.600 - 179 I HN 8.070 - 179 I C 176.700 - 179 I CA 64.634 - 179 I N 116.800 - 180 G HN 7.500 - 180 G C 174.000 - 180 G CA 45.464 - 180 G N 104.600 - 181 R HN 7.590 - 181 R C 179.400 - 181 R CA 59.854 - 181 R N 120.800 - 182 V HN 7.990 - 182 V C 177.900 - 182 V CA 66.104 - 182 V N 120.400 - 183 Y HN 8.390 - 183 Y C 176.600 - 183 Y CA 58.714 - 183 Y N 121.100 - 184 K HN 7.880 - 184 K C 178.900 - 184 K CA 60.154 - 184 K N 116.900 - 185 E HN 7.380 - 185 E HA 3.937 - 185 E C 180.300 - 185 E CA 58.954 - 185 E CB 29.634 - 185 E N 117.900 - 186 R HN 8.500 - 186 R HA 4.357 - 186 R C 178.900 - 186 R CA 57.654 - 186 R N 121.700 - 187 L HN 7.620 - 187 L C 175.800 - 187 L CA 55.984 - 187 L CG 26.964 - 187 L N 117.000 - 188 G HN 7.440 - 188 G HA2 3.790 - 188 G HA3 3.690 - 188 G C 175.300 - 188 G CA 44.764 - 188 G N 107.100 - 189 L HN 6.840 - 189 L CA 52.884 - 189 L N 119.000 - 195 I HN 8.840 - 195 I C 174.600 - 195 I CA 60.034 - 195 I N 123.400 - 196 G HN 8.160 - 196 G HA2 5.120 - 196 G HA3 3.430 - 196 G C 171.200 - 196 G CA 43.264 - 196 G N 108.900 - 197 Y HN 8.040 - 197 Y HA 5.057 - 197 Y C 175.300 - 197 Y CA 54.814 - 197 Y N 124.100 - 198 Q HN 7.520 - 198 Q C 175.500 - 198 Q CA 53.054 - 198 Q N 125.300 - 199 S HN 9.020 - 199 S HA 4.017 - 199 S C 175.700 - 199 S CA 56.814 - 199 S CB 61.574 - 199 S N 120.400 - 200 H HN 8.110 - 200 H C 178.000 - 200 H CA 57.514 - 200 H N 126.600 - 201 A HN 8.060 - 201 A HA 3.387 - 201 A C 179.600 - 201 A CA 54.244 - 201 A CB 18.164 - 201 A N 121.700 - 202 D HN 7.200 - 202 D C 177.900 - 202 D CA 55.914 - 202 D N 118.100 - 203 T HN 7.360 - 203 T C 175.600 - 203 T CA 63.894 - 203 T CB 68.774 - 203 T N 114.500 - 204 A HN 7.330 - 204 A HA 3.917 - 204 A C 178.400 - 204 A CA 53.344 - 204 A CB 19.064 - 204 A N 123.500 - 207 S C 175.300 - 208 G HN 8.270 - 208 G N 111.800 - 209 S C 174.700 - 209 S CA 58.214 - 210 T HN 7.950 - 210 T C 174.300 - 210 T CA 61.594 - 210 T N 115.800 - 211 T HN 7.950 - 211 T HA 4.067 - 211 T C 173.800 - 211 T CA 62.094 - 211 T CB 69.474 - 211 T N 119.300 - 214 R HN 8.800 - 214 R C 175.600 - 214 R CA 56.854 - 214 R N 124.000 - 215 F HN 7.180 - 215 F C 173.800 - 215 F CA 55.214 - 215 F N 113.000 - -S2 -3 0.579817332379 T -4 0.583077281217 V -5 0.570492810075 E -6 0.533664455247 P -7 0.506935942175 E -8 0.520700608487 T -9 0.569794697754 T -10 0.62863584585 P -11 0.677552240325 T -12 0.71799690515 P -13 0.727294813583 N -15 0.581763346159 P -16 0.497262564401 T -17 0.442696273851 T -18 0.43774037136 E -19 0.458399831467 E -20 0.474398425872 E -21 0.454402221926 K -22 0.413631089914 T -23 0.379474727815 E -24 0.347178145408 S -25 0.348096537027 N -26 0.36695916701 Q -27 0.403584746274 E -28 0.376307567461 V -29 0.316444356199 A -30 0.3056761185 N -31 0.352056927066 P -32 0.464423902822 E -33 0.543083243535 H -34 0.621793795142 Y -35 0.683059115064 I -37 0.815541432011 H -38 0.83870402413 P -39 0.852794939352 L -40 0.852377582512 Q -41 0.869225595472 N -42 0.882263117247 R -43 0.903604116183 W -44 0.915778521226 A -45 0.923148810787 L -46 0.924320453128 W -47 0.919895621532 NONE -48 0.907314627524 F -49 0.884784853605 K -50 0.850739395848 N -55 0.688056510598 NONE -56 0.738522815352 W -57 0.777640770364 Q -58 0.702534728199 A -59 0.682529793895 N -60 0.697763219795 L -61 0.789727000863 R -63 0.854205100557 I -64 0.873941986719 S -65 0.899884230649 K -66 0.918853842743 F -67 0.927421757989 D -68 0.928060425454 NONE -69 0.932224190733 V -70 0.921157352457 E -71 0.896929303798 NONE -72 0.861170862678 F -73 0.83460227745 W -74 0.821167691363 A -75 0.807139219372 L -76 0.791916286826 Y -77 0.771665049026 N -78 0.753436115198 H -79 0.749976987209 I -80 0.77689528568 Q -81 0.827660533574 NONE -82 0.869651926569 S -83 0.878429204081 S -84 0.863130827814 N -85 0.852044939272 L -86 0.848490630026 M -87 0.813135935339 NONE -88 0.801990125021 G -89 0.796580048381 C -90 0.850870725976 D -91 0.8864311086 NONE -92 0.914873180894 S -93 0.90792474427 L -94 0.89332455357 F -95 0.864787427368 K -96 0.837579198364 D -97 0.813481062815 G -98 0.83014347059 I -99 0.864858579352 E -100 0.912145986296 P -101 0.922152846811 M -102 0.922482290105 W -103 0.917445627945 E -104 0.903603000478 D -105 0.871082589465 E -106 0.832891528212 K -107 0.80165659356 N -108 0.785568931063 K -109 0.777058267096 R -110 0.802582627184 G -111 0.828816109281 G -112 0.854216951744 R -113 0.843887762712 W -114 0.837259943331 L -115 0.829253872127 I -116 0.808847302272 T -117 0.806379449366 L -118 0.812834638084 N -119 0.832920107175 NONE -120 0.806914094039 Q -121 0.774606131497 NONE -122 0.760277277928 R -123 0.763074900617 R -124 0.784908079399 S -125 0.807768058783 D -126 0.84563982243 L -127 0.884181715373 NONE -128 0.898792978196 R -129 0.922545267286 F -130 0.92995928698 NONE -131 0.94963129025 L -132 0.951477321042 E -133 0.950743220928 T -134 0.942448250835 L -135 0.932182678211 L -136 0.91813547198 C -137 0.905924855767 L -138 0.888706837309 I -139 0.870845390039 G -140 0.855329490787 E -141 0.859772119767 S -142 0.878468676631 NONE -143 0.894604127201 D -144 0.896773693479 D -145 0.890287729663 Y -146 0.894239085381 S -147 0.878106828086 D -148 0.851035633214 NONE -149 0.831008368323 V -150 0.845787237887 C -151 0.879806136467 G -152 0.912049201877 A -153 0.924770141864 V -154 0.922982069512 V -155 0.881866532261 NONE -156 0.848181269118 V -157 0.822792816968 R -158 0.825879370959 A -159 0.826729739833 K -160 0.837657947597 G -161 0.864062632096 D -162 0.9015863027 K -163 0.931223411206 I -164 0.94149347791 A -165 0.940937794797 I -166 0.938313260733 W -167 0.931745247185 T -168 0.912373625695 T -169 0.873514704843 E -170 0.834142740601 C -171 0.817002604571 E -172 0.831864238465 N -173 0.855226317868 R -174 0.877072355788 E -175 0.883476913704 A -176 0.896642238443 V -177 0.894529340569 T -178 0.882350549901 H -179 0.86111597346 I -180 0.864261420857 NONE -181 0.867247358411 R -182 0.874843267327 NONE -183 0.872066993259 Y -184 0.880096576827 K -185 0.876228867125 E -186 0.835463649333 R -187 0.799543881891 L -188 0.772796063406 G -189 0.775936208608 L -195 0.900353059933 I -196 0.900428070256 G -197 0.891901257645 Y -198 0.890591517666 Q -199 0.893380469213 S -200 0.907183147369 H -201 0.909108970614 A -202 0.898727075894 D -203 0.866200757301 T -204 0.820863341095 A -207 0.694818111817 NONE -208 0.672325408179 NONE -209 0.671321172332 S -210 0.700017715522 T -211 0.719392137879 T -214 0.78745851376 R -215 0.835981087496 F - -pH -7.40 diff --git a/train_model/shifts/7130.tab b/train_model/shifts/7130.tab deleted file mode 100644 index 2c0c47d..0000000 --- a/train_model/shifts/7130.tab +++ /dev/null @@ -1,1441 +0,0 @@ -REMARK 1 M C 170.940 54.687 13.829 -REMARK 1 M CA 57.202 54.687 13.829 -REMARK 2 D HN 8.925 48.333 13.829 -REMARK 2 D C 176.940 48.333 13.829 -REMARK 2 D CA 53.862 48.333 13.829 -REMARK 2 D CB 45.782 48.333 13.829 -REMARK 2 D N 119.576 48.333 13.829 -REMARK 3 D HN 9.825 33.287 13.829 -REMARK 3 D C 177.540 33.287 13.829 -REMARK 3 D CA 56.402 33.287 13.829 -REMARK 3 D CB 41.532 33.287 13.829 -REMARK 3 D N 120.716 33.287 13.829 -REMARK 5 A HN 7.971 29.467 13.829 -REMARK 5 A C 178.540 29.467 13.829 -REMARK 5 A CA 55.382 29.467 13.829 -REMARK 5 A CB 18.942 29.467 13.829 -REMARK 5 A N 123.076 29.467 13.829 -REMARK 6 S HN 8.815 27.287 13.829 -REMARK 6 S C 174.740 27.287 13.829 -REMARK 6 S CA 59.022 27.287 13.829 -REMARK 6 S CB 63.762 27.287 13.829 -REMARK 6 S N 111.616 27.287 13.829 -REMARK 56 Q HN 7.041 22.413 13.829 -REMARK 56 Q C 172.940 22.413 13.829 -REMARK 56 Q CA 52.322 22.413 13.829 -REMARK 56 Q CB 29.792 22.413 13.829 -REMARK 56 Q N 117.596 22.413 13.829 -REMARK 58 P C 176.840 29.567 13.829 -REMARK 58 P CA 62.522 29.567 13.829 -REMARK 58 P CB 31.582 29.567 13.829 -REMARK 59 A HN 9.185 22.153 13.829 -REMARK 59 A C 176.140 22.153 13.829 -REMARK 59 A CA 50.452 22.153 13.829 -REMARK 59 A CB 17.172 22.153 13.829 -REMARK 59 A N 126.856 22.153 13.829 -REMARK 80 P C 177.840 23.590 13.829 -REMARK 80 P CA 65.472 23.590 13.829 -REMARK 80 P CB 31.652 23.590 13.829 -REMARK 81 E HN 9.783 22.263 13.829 -REMARK 81 E C 175.540 22.263 13.829 -REMARK 81 E CA 56.982 22.263 13.829 -REMARK 81 E CB 27.662 22.263 13.829 -REMARK 81 E N 115.966 22.263 13.829 -REMARK 133 A HN 8.429 29.873 13.829 -REMARK 133 A C 173.840 29.873 13.829 -REMARK 133 A CA 48.942 29.873 13.829 -REMARK 133 A CB 19.132 29.873 13.829 -REMARK 133 A N 125.106 29.873 13.829 -REMARK 134 P C 177.540 23.510 13.829 -REMARK 134 P CA 63.472 23.510 13.829 -REMARK 134 P CB 31.682 23.510 13.829 -REMARK 135 A HN 9.489 30.120 13.829 -REMARK 135 A C 177.840 30.120 13.829 -REMARK 135 A CA 54.052 30.120 13.829 -REMARK 135 A CB 18.192 30.120 13.829 -REMARK 135 A N 126.206 30.120 13.829 -REMARK 136 G HN 7.649 29.160 13.829 -REMARK 136 G C 173.440 29.160 13.829 -REMARK 136 G CA 45.232 29.160 13.829 -REMARK 136 G N 103.506 29.160 13.829 -REMARK 159 G HN 9.437 24.590 13.829 -REMARK 159 G C 174.940 24.590 13.829 -REMARK 159 G CA 44.832 24.590 13.829 -REMARK 159 G N 111.536 24.590 13.829 -REMARK 184 G HN 8.936 22.280 13.829 -REMARK 184 G C 172.140 22.280 13.829 -REMARK 184 G CA 43.862 22.280 13.829 -REMARK 184 G N 107.716 22.280 13.829 -REMARK 271 L HN 8.314 27.707 13.829 -REMARK 271 L C 182.140 27.707 13.829 -REMARK 271 L CA 56.522 27.707 13.829 -REMARK 271 L CB 43.062 27.707 13.829 -REMARK 271 L N 130.446 27.707 13.829 - -DATA SEQUENCE MDDFASLPLV IEPADLQARL SAPELILVDL TSAARYAEGH IPGARFVDPK -DATA SEQUENCE RTQLGQPPAP GLQPPREQLE SLFGELGHRP EAVYVVYDDE GGGWAGRFIW -DATA SEQUENCE LLDVIGQQRY HYLNGGLTAW LAEDRPLSRE LPAPAGGPVA LSLHDEPTAS -DATA SEQUENCE RDYLLGRLGA ADLAIWDARS PQEYRGEKVL AAKGGHIPGA VNFEWTAAMD -DATA SEQUENCE PSRALRIRTD IAGRLEELGI TPDKEIVTHC QTHHRSGLTY LIAKALGYPR -DATA SEQUENCE VKGYAGSWGE WGNHPDTPVE L - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 4 F HN 9.621 - 4 F C 176.340 - 4 F CA 58.862 - 4 F CB 39.592 - 4 F N 119.206 - 7 L HN 8.269 - 7 L C 175.140 - 7 L CA 52.932 - 7 L CB 41.312 - 7 L N 124.126 - 10 V C 174.940 - 10 V CA 62.162 - 10 V CB 32.242 - 11 I HN 8.881 - 11 I C 178.240 - 11 I CA 60.972 - 11 I CB 42.632 - 11 I N 120.316 - 12 E HN 8.868 - 12 E C 175.940 - 12 E CA 62.772 - 12 E CB 31.522 - 12 E N 118.536 - 13 P C 177.940 - 13 P CA 67.402 - 13 P CB 31.042 - 14 A HN 9.864 - 14 A C 180.940 - 14 A CA 55.842 - 14 A CB 19.242 - 14 A N 118.626 - 15 D HN 7.909 - 15 D C 179.040 - 15 D CA 56.502 - 15 D CB 35.232 - 15 D N 115.786 - 16 L HN 8.178 - 16 L C 178.840 - 16 L CA 57.142 - 16 L CB 41.772 - 16 L N 118.946 - 17 Q HN 9.696 - 17 Q C 177.840 - 17 Q CA 60.392 - 17 Q CB 27.092 - 17 Q N 119.456 - 18 A HN 7.502 - 18 A C 178.240 - 18 A CA 53.802 - 18 A CB 19.002 - 18 A N 116.136 - 19 R HN 8.104 - 19 R C 176.240 - 19 R CA 55.482 - 19 R CB 32.222 - 19 R N 117.546 - 20 L HN 7.505 - 20 L C 178.540 - 20 L CA 57.672 - 20 L CB 42.812 - 20 L N 118.876 - 21 S HN 8.906 - 21 S C 174.540 - 21 S CA 57.662 - 21 S CB 64.532 - 21 S N 111.596 - 22 A HN 8.330 - 22 A C 177.940 - 22 A CA 51.392 - 22 A CB 18.192 - 22 A N 129.146 - 23 P C 178.140 - 23 P CA 64.992 - 24 E HN 10.343 - 24 E C 175.540 - 24 E CA 57.582 - 24 E CB 28.572 - 24 E N 117.186 - 25 L HN 7.680 - 25 L C 176.940 - 25 L CA 55.512 - 25 L CB 43.532 - 25 L N 121.166 - 26 I HN 9.320 - 26 I C 172.940 - 26 I CA 63.142 - 26 I CB 38.002 - 26 I N 129.366 - 27 L HN 9.504 - 27 L C 174.640 - 27 L CA 53.092 - 27 L CB 43.952 - 27 L N 131.536 - 28 V HN 9.810 - 28 V C 171.140 - 28 V CA 62.922 - 28 V N 129.286 - 29 D HN 8.825 - 29 D C 174.340 - 29 D CA 51.932 - 29 D N 128.486 - 30 L HN 8.175 - 30 L C 175.840 - 30 L CA 51.982 - 30 L N 126.356 - 31 T HN 8.469 - 31 T C 174.640 - 31 T CA 59.992 - 31 T CB 68.717 - 31 T N 109.756 - 32 S HN 10.563 - 32 S C 173.640 - 32 S CA 57.132 - 32 S CB 66.422 - 32 S N 116.976 - 33 A HN 9.638 - 33 A C 181.040 - 33 A CA 55.742 - 33 A CB 17.172 - 33 A N 126.036 - 34 A HN 8.972 - 34 A C 180.340 - 34 A CA 54.892 - 34 A CB 18.002 - 34 A N 119.516 - 35 R HN 8.224 - 35 R C 179.240 - 35 R CA 58.042 - 35 R CB 32.162 - 35 R N 122.916 - 36 Y HN 9.532 - 36 Y C 180.440 - 36 Y CA 62.582 - 36 Y CB 38.252 - 36 Y N 122.816 - 37 A HN 8.443 - 37 A C 179.740 - 37 A CA 54.192 - 37 A CB 18.342 - 37 A N 122.346 - 38 E HN 8.290 - 38 E C 177.940 - 38 E CA 58.392 - 38 E CB 29.222 - 38 E N 119.296 - 39 G HN 7.839 - 39 G C 170.740 - 39 G CA 45.442 - 39 G N 105.666 - 40 H HN 9.006 - 40 H C 173.240 - 40 H CA 52.002 - 40 H CB 32.342 - 40 H N 121.426 - 41 I HN 8.283 - 41 I C 175.840 - 41 I CA 67.412 - 41 I N 124.386 - 42 P C 176.140 - 42 P CA 65.892 - 42 P CB 31.692 - 43 G HN 9.059 - 43 G C 175.540 - 43 G CA 44.062 - 43 G N 111.696 - 44 A HN 9.191 - 44 A C 178.340 - 44 A CA 53.322 - 44 A N 123.466 - 47 V C 171.140 - 47 V CA 60.492 - 47 V CB 32.992 - 48 D HN 7.468 - 48 D C 176.440 - 48 D CA 51.342 - 48 D CB 41.232 - 48 D N 124.736 - 49 P C 179.840 - 49 P CA 65.382 - 49 P CB 30.882 - 50 K HN 8.944 - 50 K C 179.740 - 50 K CA 59.482 - 50 K CB 31.332 - 50 K N 118.106 - 51 R HN 8.971 - 51 R C 176.840 - 51 R CA 57.432 - 51 R CB 30.442 - 51 R N 117.576 - 52 T HN 8.126 - 52 T C 174.540 - 52 T CA 61.562 - 52 T CB 70.462 - 52 T N 104.146 - 53 Q HN 7.986 - 53 Q C 174.040 - 53 Q CA 54.492 - 53 Q CB 31.712 - 53 Q N 121.676 - 54 L HN 8.831 - 54 L C 179.940 - 54 L CA 58.462 - 54 L CB 42.102 - 54 L N 125.126 - 55 G HN 9.853 - 55 G C 173.340 - 55 G CA 45.542 - 55 G N 102.516 - 60 P C 177.440 - 60 P CA 64.672 - 60 P CB 31.942 - 61 G HN 8.890 - 61 G C 176.740 - 61 G CA 44.942 - 61 G N 104.250 - 62 L HN 7.286 - 62 L C 176.540 - 62 L CA 55.942 - 62 L CB 42.112 - 62 L N 118.996 - 63 Q HN 9.856 - 63 Q C 172.140 - 63 Q CA 54.072 - 63 Q CB 26.842 - 63 Q N 119.726 - 65 P C 177.840 - 65 P CA 61.032 - 65 P CB 30.422 - 66 R HN 10.170 - 66 R C 179.740 - 66 R CA 60.652 - 66 R CB 28.462 - 66 R N 117.226 - 67 E HN 7.735 - 67 E C 179.640 - 67 E CA 58.842 - 67 E CB 28.292 - 67 E N 119.186 - 68 Q HN 8.361 - 68 Q C 178.540 - 68 Q CA 58.152 - 68 Q CB 28.122 - 68 Q N 120.876 - 69 L C 178.640 - 69 L CA 57.972 - 69 L CB 42.112 - 70 E HN 9.707 - 70 E C 181.240 - 70 E CA 60.812 - 70 E CB 29.052 - 70 E N 120.776 - 71 S HN 8.216 - 71 S C 176.840 - 71 S CA 61.962 - 71 S CB 63.472 - 71 S N 115.086 - 72 L HN 8.600 - 72 L C 178.040 - 72 L CA 58.842 - 72 L CB 42.152 - 72 L N 125.726 - 73 F HN 9.463 - 73 F C 178.940 - 73 F CA 64.332 - 73 F N 115.416 - 74 G HN 8.608 - 74 G C 177.540 - 74 G CA 47.292 - 74 G N 109.816 - 75 E HN 8.550 - 75 E C 178.840 - 75 E CA 59.622 - 75 E CB 29.212 - 75 E N 124.786 - 76 L HN 7.909 - 76 L C 176.540 - 76 L CA 55.592 - 76 L CB 42.192 - 76 L N 115.786 - 77 G HN 8.146 - 77 G C 174.240 - 77 G CA 44.842 - 77 G N 104.956 - 78 H HN 8.596 - 78 H C 174.440 - 78 H N 119.236 - 82 A HN 7.930 - 82 A C 177.440 - 82 A CA 52.542 - 82 A CB 20.692 - 82 A N 121.186 - 83 V HN 8.945 - 83 V C 174.740 - 83 V CA 61.932 - 83 V CB 34.692 - 83 V N 121.866 - 84 Y HN 7.977 - 84 Y C 177.040 - 84 Y CA 57.532 - 84 Y CB 41.552 - 84 Y N 125.636 - 85 V HN 9.449 - 85 V C 174.640 - 85 V CA 61.992 - 85 V N 121.486 - 86 V C 174.240 - 86 V CA 60.862 - 87 Y HN 9.897 - 87 Y C 174.040 - 87 Y CA 54.962 - 87 Y N 122.226 - 88 D HN 7.942 - 88 D C 174.940 - 88 D CA 53.722 - 88 D CB 44.892 - 88 D N 130.236 - 89 D HN 9.099 - 89 D C 176.240 - 89 D CA 53.072 - 89 D CB 40.452 - 89 D N 118.846 - 90 E HN 9.920 - 90 E C 175.940 - 90 E CA 55.122 - 90 E CB 30.742 - 90 E N 119.256 - 91 G HN 9.636 - 91 G C 177.140 - 91 G CA 45.532 - 91 G N 111.336 - 92 G HN 11.108 - 92 G C 178.040 - 92 G CA 47.742 - 92 G N 109.936 - 93 G HN 7.999 - 93 G C 174.140 - 93 G CA 47.432 - 93 G N 110.336 - 94 W HN 9.077 - 94 W C 180.140 - 94 W CA 59.762 - 94 W CB 31.280 - 94 W N 125.236 - 95 A HN 10.910 - 95 A C 179.340 - 95 A CA 55.172 - 95 A CB 18.516 - 95 A N 122.406 - 96 G HN 8.892 - 96 G C 175.840 - 96 G CA 47.412 - 96 G N 106.596 - 97 R HN 9.296 - 97 R C 178.140 - 97 R CA 60.012 - 97 R CB 28.522 - 97 R N 123.136 - 98 F HN 9.509 - 98 F C 176.840 - 98 F CA 57.512 - 98 F N 122.516 - 99 I HN 8.565 - 99 I CA 65.872 - 99 I N 120.745 - 105 I HN 8.601 - 105 I C 177.040 - 105 I CA 62.265 - 105 I CB 37.912 - 105 I N 122.486 - 106 G HN 8.240 - 106 G C 175.040 - 106 G CA 45.172 - 106 G N 111.266 - 107 Q HN 9.100 - 107 Q C 176.440 - 107 Q CA 55.292 - 107 Q CB 27.432 - 107 Q N 124.476 - 108 Q HN 9.252 - 108 Q C 176.640 - 108 Q CA 57.032 - 108 Q CB 27.352 - 108 Q N 124.686 - 109 R HN 7.764 - 109 R C 175.640 - 109 R CA 54.802 - 109 R CB 30.472 - 109 R N 116.136 - 110 Y HN 7.738 - 110 Y C 173.240 - 110 Y CA 54.762 - 110 Y CB 40.462 - 110 Y N 121.956 - 111 H HN 9.442 - 111 H C 174.040 - 111 H CA 55.082 - 111 H CB 31.432 - 111 H N 114.606 - 112 Y HN 8.784 - 112 Y C 175.540 - 112 Y CA 56.212 - 112 Y CB 37.232 - 112 Y N 123.926 - 113 L C 172.840 - 114 N HN 9.883 - 114 N C 175.640 - 114 N CA 53.982 - 114 N CB 37.942 - 114 N N 130.506 - 115 G HN 7.260 - 115 G C 175.040 - 115 G CA 45.162 - 115 G N 110.226 - 116 G HN 9.752 - 116 G C 173.140 - 116 G CA 47.102 - 116 G N 113.016 - 117 L HN 9.617 - 117 L C 177.940 - 117 L CA 56.402 - 117 L CB 42.832 - 117 L N 125.086 - 118 T HN 8.453 - 118 T C 177.840 - 118 T CA 67.032 - 118 T CB 68.202 - 118 T N 113.456 - 119 A HN 8.332 - 119 A C 179.140 - 119 A CA 55.202 - 119 A N 126.956 - 120 W HN 8.514 - 120 W C 178.640 - 120 W CA 62.322 - 120 W N 120.646 - 121 L HN 9.586 - 121 L C 182.240 - 121 L CA 57.142 - 121 L CB 42.152 - 121 L N 116.496 - 122 A HN 8.595 - 122 A C 179.140 - 122 A CA 54.692 - 122 A CB 17.912 - 122 A N 123.876 - 123 E HN 7.568 - 123 E C 174.640 - 123 E CA 55.502 - 123 E CB 29.452 - 123 E N 115.806 - 124 D HN 8.672 - 124 D C 174.840 - 124 D CA 54.822 - 124 D CB 39.052 - 124 D N 119.156 - 125 R HN 7.252 - 125 R C 174.040 - 125 R CA 56.302 - 125 R CB 25.532 - 125 R N 118.736 - 126 P C 176.740 - 126 P CA 64.452 - 126 P CB 33.192 - 127 L HN 8.793 - 127 L C 176.840 - 127 L CA 52.482 - 127 L CB 46.892 - 127 L N 118.376 - 128 S HN 9.651 - 128 S C 174.140 - 128 S CA 55.882 - 128 S N 113.586 - 129 R HN 9.466 - 129 R C 176.040 - 129 R CA 55.612 - 129 R CB 30.342 - 129 R N 125.336 - 130 E HN 8.626 - 130 E C 175.140 - 130 E CA 57.112 - 130 E CB 30.312 - 130 E N 122.806 - 131 L HN 9.019 - 131 L C 175.240 - 131 L CA 51.382 - 131 L CB 42.422 - 131 L N 124.436 - 132 P C 174.140 - 132 P CA 63.792 - 132 P CB 33.842 - 137 G HN 8.661 - 137 G C 170.840 - 137 G CA 43.862 - 137 G N 108.156 - 138 P C 176.940 - 138 P CA 63.742 - 138 P CB 32.552 - 139 V HN 7.932 - 139 V C 173.140 - 139 V CA 58.782 - 139 V CB 34.432 - 139 V N 117.586 - 140 A HN 8.489 - 140 A C 178.340 - 140 A CA 51.962 - 140 A CB 18.822 - 140 A N 124.036 - 141 L HN 9.193 - 141 L C 177.240 - 141 L CA 53.322 - 141 L CB 46.332 - 141 L N 123.406 - 142 S HN 9.751 - 142 S C 172.340 - 142 S CA 57.182 - 142 S CB 64.252 - 142 S N 119.746 - 143 L HN 8.601 - 143 L C 177.740 - 143 L CA 53.542 - 143 L CB 42.012 - 143 L N 121.306 - 144 H HN 10.070 - 144 H C 175.440 - 144 H CA 56.132 - 144 H CB 30.382 - 144 H N 122.226 - 145 D HN 8.521 - 145 D C 174.640 - 145 D CA 56.632 - 145 D N 130.646 - 146 E HN 8.762 - 146 E C 174.740 - 146 E CA 60.082 - 146 E N 123.206 - 147 P C 175.940 - 147 P CA 65.672 - 147 P CB 32.212 - 148 T HN 8.613 - 148 T C 173.940 - 148 T CA 60.882 - 148 T CB 71.002 - 148 T N 117.726 - 149 A HN 8.766 - 149 A C 175.840 - 149 A CA 49.612 - 149 A CB 20.872 - 149 A N 127.846 - 150 S HN 9.110 - 150 S C 174.140 - 150 S CA 56.302 - 150 S CB 66.582 - 150 S N 120.606 - 151 R HN 9.615 - 151 R C 177.540 - 151 R CA 60.222 - 151 R CB 29.592 - 151 R N 123.206 - 152 D HN 9.136 - 152 D C 179.240 - 152 D CA 57.562 - 152 D CB 40.532 - 152 D N 116.276 - 153 Y HN 8.607 - 153 Y C 178.340 - 153 Y CA 60.802 - 153 Y CB 38.752 - 153 Y N 122.356 - 154 L HN 8.654 - 154 L C 178.740 - 154 L CA 57.872 - 154 L CB 42.502 - 154 L N 120.086 - 155 L HN 9.145 - 155 L C 179.740 - 155 L CA 58.492 - 155 L CB 42.162 - 155 L N 118.086 - 156 G HN 7.979 - 156 G C 175.340 - 156 G CA 45.382 - 156 G N 103.876 - 157 R HN 7.896 - 157 R C 175.440 - 157 R CA 54.912 - 157 R CB 29.992 - 157 R N 120.596 - 158 L HN 7.700 - 158 L C 178.940 - 158 L CA 56.852 - 158 L CB 41.392 - 158 L N 116.886 - 160 A HN 8.686 - 160 A C 179.340 - 160 A CA 52.812 - 160 A CB 20.132 - 160 A N 124.506 - 161 A HN 9.406 - 161 A C 178.540 - 161 A CA 54.032 - 161 A CB 18.402 - 161 A N 123.526 - 162 D HN 8.686 - 162 D C 173.940 - 162 D CA 52.092 - 162 D CB 40.242 - 162 D N 114.796 - 163 L HN 7.634 - 163 L C 175.540 - 163 L CA 54.052 - 163 L CB 45.922 - 163 L N 121.736 - 164 A HN 10.090 - 164 A C 175.140 - 164 A CA 50.762 - 164 A CB 21.162 - 164 A N 131.186 - 165 I HN 9.649 - 165 I C 174.540 - 165 I CA 59.632 - 165 I CB 39.752 - 165 I N 122.916 - 166 W HN 9.621 - 166 W C 175.140 - 166 W CA 53.432 - 166 W CB 30.102 - 166 W N 128.586 - 167 D HN 9.972 - 167 D C 175.640 - 167 D CA 53.622 - 167 D CB 41.032 - 167 D N 130.386 - 168 A HN 8.595 - 168 A C 177.040 - 168 A CA 51.482 - 168 A CB 20.852 - 168 A N 132.106 - 169 R HN 8.278 - 169 R C 174.540 - 169 R CA 55.512 - 169 R CB 31.552 - 169 R N 114.376 - 170 S HN 7.599 - 170 S CA 57.452 - 170 S CB 64.122 - 170 S N 113.336 - 171 P C 179.040 - 171 P CA 65.312 - 171 P CB 32.082 - 172 Q HN 9.256 - 172 Q C 180.740 - 172 Q CA 60.632 - 172 Q CB 27.572 - 172 Q N 114.506 - 173 E HN 8.398 - 173 E C 179.240 - 173 E CA 58.652 - 173 E CB 30.502 - 173 E N 120.986 - 174 Y HN 8.888 - 174 Y C 177.240 - 174 Y CA 61.912 - 174 Y CB 38.262 - 174 Y N 123.826 - 175 R HN 8.977 - 175 R C 176.740 - 175 R CA 56.532 - 175 R CB 31.812 - 175 R N 115.316 - 176 G HN 8.230 - 176 G C 172.740 - 176 G CA 45.192 - 176 G N 106.006 - 177 E HN 8.589 - 177 E C 176.540 - 177 E CA 57.392 - 177 E CB 30.432 - 177 E N 118.386 - 178 K HN 7.476 - 178 K C 175.240 - 178 K CA 54.682 - 178 K CB 33.672 - 178 K N 120.896 - 179 V HN 9.581 - 179 V C 175.440 - 179 V CA 64.232 - 179 V CB 32.942 - 179 V N 129.016 - 180 L HN 10.070 - 180 L C 176.140 - 180 L CA 53.852 - 180 L CB 41.162 - 180 L N 130.716 - 181 A HN 8.129 - 181 A C 174.740 - 181 A CA 50.682 - 181 A CB 21.762 - 181 A N 122.556 - 182 A HN 8.490 - 182 A C 178.340 - 182 A CA 55.422 - 182 A CB 18.282 - 182 A N 121.216 - 183 K HN 8.448 - 183 K C 175.240 - 183 K CA 55.012 - 183 K CB 34.922 - 183 K N 114.246 - 185 G HN 8.425 - 185 G C 170.240 - 185 G CA 42.812 - 185 G N 104.956 - 186 H HN 9.096 - 186 H C 172.940 - 186 H CA 53.732 - 186 H CB 30.582 - 186 H N 115.336 - 187 I HN 10.850 - 187 I C 174.840 - 187 I CA 61.602 - 187 I CB 38.842 - 187 I N 125.566 - 188 P C 176.540 - 188 P CA 65.182 - 188 P CB 31.742 - 189 G HN 9.153 - 189 G C 176.140 - 189 G CA 44.622 - 189 G N 111.176 - 190 A HN 9.247 - 190 A C 177.540 - 190 A CA 53.732 - 190 A CB 22.652 - 190 A N 123.526 - 191 V HN 9.830 - 191 V C 173.740 - 191 V CA 60.572 - 191 V CB 34.422 - 191 V N 121.666 - 192 N HN 9.192 - 192 N C 173.540 - 192 N CA 51.352 - 192 N CB 39.872 - 192 N N 123.666 - 193 F HN 8.236 - 193 F C 173.640 - 193 F CA 58.462 - 193 F CB 37.742 - 193 F N 126.766 - 194 E HN 9.376 - 194 E C 178.540 - 194 E CA 56.812 - 194 E CB 30.542 - 194 E N 131.706 - 195 W HN 8.951 - 195 W C 175.840 - 195 W CA 61.332 - 195 W CB 30.422 - 195 W N 126.096 - 196 T HN 6.674 - 196 T C 177.040 - 196 T CA 62.862 - 196 T CB 68.162 - 196 T N 110.256 - 197 A HN 8.266 - 197 A C 177.740 - 197 A CA 53.332 - 197 A CB 17.562 - 197 A N 125.106 - 198 A HN 7.950 - 198 A C 176.340 - 198 A CA 52.412 - 198 A CB 19.612 - 198 A N 117.326 - 199 M HN 7.753 - 199 M C 175.240 - 199 M CA 54.832 - 199 M CB 35.102 - 199 M N 116.446 - 200 D HN 9.406 - 200 D C 176.740 - 200 D CA 49.662 - 200 D CB 41.992 - 200 D N 117.816 - 201 P C 178.140 - 201 P CA 64.922 - 202 S HN 8.838 - 202 S C 174.740 - 202 S CA 60.338 - 202 S CB 64.112 - 202 S N 114.616 - 203 R HN 7.932 - 203 R C 176.640 - 203 R CA 54.912 - 203 R CB 30.432 - 203 R N 124.336 - 204 A HN 8.586 - 204 A C 173.340 - 204 A CA 52.752 - 204 A CB 15.982 - 204 A N 122.006 - 205 L HN 7.945 - 205 L C 176.840 - 205 L CA 56.312 - 205 L CB 37.112 - 205 L N 101.696 - 206 R HN 7.352 - 206 R C 175.940 - 206 R CA 56.652 - 206 R CB 32.662 - 206 R N 116.996 - 207 I HN 9.311 - 207 I C 178.740 - 207 I CA 63.002 - 207 I CB 39.182 - 207 I N 121.486 - 208 R HN 9.254 - 208 R C 178.040 - 208 R CA 57.672 - 208 R CB 31.372 - 208 R N 128.376 - 209 T HN 9.273 - 209 T C 176.040 - 209 T CA 64.332 - 209 T CB 68.932 - 209 T N 114.066 - 210 D HN 9.254 - 210 D C 177.340 - 210 D CA 52.672 - 210 D CB 39.062 - 210 D N 121.266 - 211 I HN 7.619 - 211 I C 175.340 - 211 I CA 61.422 - 211 I CB 38.872 - 211 I N 118.256 - 212 A HN 9.347 - 212 A C 180.840 - 212 A CA 56.032 - 212 A CB 18.012 - 212 A N 125.106 - 213 G HN 8.595 - 213 G C 176.940 - 213 G CA 46.052 - 213 G N 106.216 - 214 R HN 8.007 - 214 R C 178.840 - 214 R CA 57.842 - 214 R CB 29.352 - 214 R N 121.956 - 215 L HN 8.291 - 215 L C 179.940 - 215 L CA 57.582 - 215 L CB 39.502 - 215 L N 117.836 - 216 E HN 8.591 - 216 E C 180.640 - 216 E CA 60.032 - 216 E CB 28.822 - 216 E N 120.436 - 217 E HN 8.187 - 217 E C 178.040 - 217 E CA 58.752 - 217 E CB 28.942 - 217 E N 120.016 - 218 L HN 7.524 - 218 L C 177.140 - 218 L CA 54.452 - 218 L CB 43.142 - 218 L N 117.926 - 219 G HN 8.350 - 219 G C 174.340 - 219 G CA 44.612 - 219 G N 106.606 - 220 I HN 8.504 - 220 I C 174.440 - 220 I CA 60.232 - 220 I CB 35.562 - 220 I N 123.638 - 221 T HN 7.620 - 221 T C 173.640 - 221 T CA 58.442 - 221 T CB 68.542 - 221 T N 115.816 - 222 P C 176.740 - 222 P CA 64.922 - 222 P CB 30.692 - 223 D HN 9.383 - 223 D C 175.240 - 223 D CA 54.312 - 223 D CB 38.772 - 223 D N 117.076 - 224 K HN 8.459 - 224 K C 174.840 - 224 K CA 55.092 - 224 K CB 35.162 - 224 K N 122.256 - 225 E HN 9.081 - 225 E C 174.640 - 225 E CA 55.542 - 225 E CB 30.452 - 225 E N 120.666 - 226 I HN 9.466 - 226 I C 175.840 - 226 I CA 57.922 - 226 I CB 37.032 - 226 I N 129.026 - 227 V HN 9.354 - 227 V C 175.940 - 227 V CA 60.762 - 227 V CB 33.052 - 227 V N 126.536 - 228 T HN 9.177 - 228 T C 171.240 - 228 T CA 57.112 - 228 T CB 72.582 - 228 T N 119.926 - 229 H HN 8.757 - 229 H C 172.540 - 229 H CA 54.522 - 229 H CB 34.262 - 229 H N 123.446 - 230 C HN 8.652 - 230 C C 175.640 - 230 C CA 58.642 - 230 C N 118.866 - 231 Q C 176.240 - 231 Q CA 60.532 - 232 T HN 10.867 - 232 T C 172.940 - 232 T CA 61.252 - 232 T N 112.386 - 233 H HN 8.239 - 233 H C 173.640 - 233 H CA 55.192 - 233 H CB 30.392 - 233 H N 120.936 - 234 H HN 7.777 - 234 H C 175.340 - 234 H CA 55.692 - 234 H CB 28.342 - 234 H N 114.476 - 235 R HN 8.591 - 235 R C 177.840 - 235 R CA 60.032 - 235 R CB 33.112 - 235 R N 119.026 - 236 S HN 8.739 - 236 S C 175.740 - 236 S CA 57.842 - 236 S CB 62.652 - 236 S N 108.186 - 237 G HN 8.500 - 237 G C 176.440 - 237 G CA 45.622 - 237 G N 113.456 - 238 L HN 7.438 - 238 L C 177.640 - 238 L CA 57.712 - 238 L CB 41.602 - 238 L N 121.316 - 239 T HN 6.941 - 239 T C 175.240 - 239 T CA 65.632 - 239 T CB 64.642 - 239 T N 108.736 - 240 Y HN 8.147 - 240 Y C 175.640 - 240 Y CA 62.672 - 240 Y CB 39.842 - 240 Y N 123.346 - 241 L HN 8.064 - 241 L C 178.340 - 241 L CA 58.632 - 241 L CB 41.942 - 241 L N 120.206 - 242 I HN 9.225 - 242 I C 177.140 - 242 I CA 66.152 - 242 I CB 37.052 - 242 I N 121.046 - 243 A HN 8.399 - 243 A C 179.640 - 243 A CA 55.362 - 243 A CB 17.382 - 243 A N 120.746 - 244 K HN 8.375 - 244 K C 181.940 - 244 K CA 58.502 - 244 K CB 29.872 - 244 K N 116.196 - 245 A HN 10.070 - 245 A C 179.540 - 245 A CA 55.372 - 245 A CB 18.252 - 245 A N 126.366 - 246 L HN 8.685 - 246 L C 177.640 - 246 L CA 54.982 - 246 L CB 43.082 - 246 L N 116.906 - 247 G HN 8.699 - 247 G C 175.640 - 247 G CA 45.182 - 247 G N 108.466 - 248 Y HN 8.874 - 248 Y C 175.740 - 248 Y CA 56.652 - 248 Y CB 34.652 - 248 Y N 125.326 - 249 P C 178.040 - 249 P CA 64.682 - 249 P CB 32.562 - 250 R HN 9.645 - 250 R C 173.940 - 250 R CA 55.922 - 250 R CB 33.322 - 250 R N 122.266 - 251 V HN 9.046 - 251 V C 175.640 - 251 V CA 61.362 - 251 V CB 35.412 - 251 V N 125.516 - 252 K HN 10.080 - 252 K C 176.640 - 252 K CA 54.722 - 252 K CB 39.932 - 252 K N 125.386 - 253 G HN 10.005 - 253 G C 173.740 - 253 G CA 42.712 - 253 G N 107.746 - 254 Y HN 9.354 - 254 Y C 173.740 - 254 Y CA 53.672 - 254 Y CB 34.132 - 254 Y N 127.856 - 255 A HN 7.185 - 255 A C 177.840 - 255 A CA 54.812 - 255 A CB 19.212 - 255 A N 134.606 - 256 G HN 9.115 - 256 G C 174.240 - 256 G CA 46.542 - 256 G N 104.406 - 257 S HN 5.024 - 257 S C 170.640 - 257 S CA 62.922 - 257 S N 109.666 - 258 W HN 10.120 - 258 W C 177.040 - 258 W CA 60.352 - 258 W CB 29.502 - 258 W N 121.486 - 259 G HN 9.628 - 259 G C 174.240 - 259 G CA 47.122 - 259 G N 104.686 - 260 E HN 7.591 - 260 E C 178.840 - 260 E CA 58.172 - 260 E CB 30.762 - 260 E N 116.856 - 261 W HN 9.315 - 261 W C 178.240 - 261 W CA 61.642 - 261 W CB 29.502 - 261 W N 122.046 - 262 G HN 9.634 - 262 G C 172.540 - 262 G CA 43.822 - 262 G N 104.006 - 263 N HN 7.262 - 263 N C 173.840 - 263 N CA 52.802 - 263 N CB 41.012 - 263 N N 114.506 - 264 H HN 7.658 - 264 H C 174.640 - 264 H CA 56.272 - 264 H CB 31.572 - 264 H N 125.296 - 265 P C 178.540 - 265 P CA 64.792 - 265 P CB 32.062 - 266 D HN 10.573 - 266 D C 177.040 - 266 D CA 54.412 - 266 D CB 42.292 - 266 D N 118.916 - 267 T HN 7.654 - 267 T C 172.940 - 267 T CA 57.592 - 267 T CB 66.522 - 267 T N 110.036 - 268 P C 176.240 - 268 P CA 62.462 - 268 P CB 32.362 - 269 V HN 9.045 - 269 V C 174.140 - 269 V CA 60.632 - 269 V CB 35.982 - 269 V N 116.926 - 270 E HN 9.564 - 270 E C 172.440 - 270 E CA 55.052 - 270 E CB 35.112 - 270 E N 127.386 - -S2 -4 0.705754837343 F -7 0.602883152174 L -10 0.793940128625 V -11 0.879599801764 I -12 0.930980405439 E -13 0.936708858636 P -14 0.93061435372 A -15 0.921982075817 D -16 0.904059503438 L -17 0.887574875057 Q -18 0.848746929577 A -19 0.811601549398 R -20 0.790700627512 L -21 0.785666734507 S -22 0.809422753205 A -23 0.815254977196 P -24 0.839802904356 E -25 0.852114445762 L -26 0.887945323104 I -27 0.901139868259 L -28 0.905858870666 V -29 0.877081815915 D -30 0.868822285419 L -31 0.868210954546 T -32 0.893355003269 S -33 0.906396127801 A -34 0.916392552043 A -35 0.915424486343 R -36 0.91230747042 Y -37 0.885105921479 A -38 0.872762554277 E -39 0.877659490365 G -40 0.902650148478 H -41 0.912880756206 I -42 0.87296492895 P -43 0.844140086956 G -44 0.827639521707 A -47 0.902063257406 V -48 0.904213820261 D -49 0.894717103429 P -50 0.867083605193 K -51 0.824803498436 R -52 0.81425023483 T -53 0.824276003095 Q -54 0.841097307238 L -55 0.818332942743 G -60 0.705606436045 P -61 0.754211306608 G -62 0.790459496831 L -63 0.83557656685 Q -65 0.910295509283 P -66 0.927664921435 R -67 0.916893738011 E -68 0.911034336284 Q -69 0.908536587915 L -70 0.918572636859 E -71 0.919907088064 S -72 0.918070628024 L -73 0.920088252857 F -74 0.905525643951 G -75 0.87304900966 E -76 0.750173894417 L -77 0.605832218923 G -78 0.517139649677 H -82 0.678893941084 A -83 0.758056213371 V -84 0.811173234333 Y -85 0.863530384052 V -86 0.897095137642 V -87 0.910240042846 Y -88 0.88063604686 D -89 0.846584359457 D -90 0.846268599753 E -91 0.866440019701 G -92 0.90094415354 G -93 0.902888930788 G -94 0.91057495966 W -95 0.911420842168 A -96 0.910886422661 G -97 0.90866201341 R -98 0.903270848411 F -99 0.909421923177 I -105 0.643352682793 I -106 0.685512787359 G -107 0.743450076341 Q -108 0.797479599738 Q -109 0.827878203173 R -110 0.849951557535 Y -111 0.855462974085 H -112 0.868381677619 Y -113 0.873965817934 L -114 0.862714455012 N -115 0.838457352662 G -116 0.845461507136 G -117 0.861620778881 L -118 0.89882164514 T -119 0.906718599402 A -120 0.918179594252 W -121 0.909904294607 L -122 0.871510723225 A -123 0.838894986401 E -124 0.812402152778 D -125 0.830677338815 R -126 0.848722413787 P -127 0.871340304836 L -128 0.851073668154 S -129 0.804886627028 R -130 0.777935855072 E -131 0.782855595617 L -132 0.81609450537 P -137 0.699298846381 G -138 0.740241958706 P -139 0.833205040511 V -140 0.842179994479 A -141 0.857213881768 L -142 0.847527587337 S -143 0.847507740706 L -144 0.858549352162 H -145 0.8732619233 D -146 0.880844169579 E -147 0.865924671894 P -148 0.858553488734 T -149 0.870059617721 A -150 0.896210880236 S -151 0.91665468548 R -152 0.920960349399 D -153 0.905418860721 Y -154 0.880584665656 L -155 0.854309369942 L -156 0.823237512246 G -157 0.810945638382 R -158 0.799270295343 L -160 0.782417544661 A -161 0.792070210333 A -162 0.825766708646 D -163 0.869850140205 L -164 0.899641527338 A -165 0.904809406879 I -166 0.898695682193 W -167 0.872608480427 D -168 0.840470820323 A -169 0.818089903794 R -170 0.838970620708 S -171 0.878342590273 P -172 0.918742187926 Q -173 0.900738213099 E -174 0.849959030176 Y -175 0.757535487321 R -176 0.729038522774 G -177 0.744442106949 E -178 0.818380328608 K -179 0.86407418326 V -180 0.877455073792 L -181 0.876973871435 A -182 0.871142954532 A -183 0.878656129137 K -185 0.89177409588 G -186 0.883722480734 H -187 0.879995361065 I -188 0.868026718328 P -189 0.871530217299 G -190 0.871724196738 A -191 0.877525198161 V -192 0.867639691876 N -193 0.866218197311 F -194 0.874747199769 E -195 0.879153523033 W -196 0.862615104574 T -197 0.81402625052 A -198 0.812582946126 A -199 0.825313419604 M -200 0.861594675586 D -201 0.82476380993 P -202 0.808923744063 S -203 0.813562503452 R -204 0.852457097869 A -205 0.86702945024 L -206 0.850071572299 R -207 0.846324082555 I -208 0.841462187241 R -209 0.837164932051 T -210 0.833973839851 D -211 0.836717945232 I -212 0.860809367487 A -213 0.867619085839 G -214 0.88627290309 R -215 0.896219282792 L -216 0.903914834419 E -217 0.868052571376 E -218 0.834158298057 L -219 0.811453107876 G -220 0.818130452048 I -221 0.807351705971 T -222 0.797217362854 P -223 0.78300999255 D -224 0.807811096468 K -225 0.830715043177 E -226 0.875943729436 I -227 0.894002804308 V -228 0.911267838273 T -229 0.898958440906 H -230 0.89104612619 C -231 0.878586684899 Q -232 0.850872809073 T -233 0.827092797639 H -234 0.817926469512 H -235 0.829380519932 R -236 0.819776150677 S -237 0.830843708967 G -238 0.847824456706 L -239 0.888736713951 T -240 0.896218724494 Y -241 0.900295984525 L -242 0.908517311284 I -243 0.916232511145 A -244 0.912058326256 K -245 0.879399471089 A -246 0.843504362344 L -247 0.829490591123 G -248 0.841048845771 Y -249 0.858385161212 P -250 0.873206270843 R -251 0.884369628702 V -252 0.908002210651 K -253 0.918030960476 G -254 0.916052080271 Y -255 0.90814488416 A -256 0.905327840839 G -257 0.91335725389 S -258 0.901771893435 W -259 0.893781851718 G -260 0.885206575881 E -261 0.882150755674 W -262 0.878498263114 G -263 0.870683432873 N -264 0.884807740759 H -265 0.889799810355 P -266 0.891760524661 D -267 0.878650850766 T -268 0.862617172277 P -269 0.8442174631 V -270 0.83232464726 E - -pH -6.80 diff --git a/train_model/shifts/7131.tab b/train_model/shifts/7131.tab deleted file mode 100644 index d090e94..0000000 --- a/train_model/shifts/7131.tab +++ /dev/null @@ -1,1044 +0,0 @@ -REMARK 8 D HN 8.659 42.033 17.186 -REMARK 8 D HA 4.605 42.033 17.186 -REMARK 8 D C 175.664 42.033 17.186 -REMARK 8 D CA 54.728 42.033 17.186 -REMARK 8 D CB 40.742 42.033 17.186 -REMARK 8 D N 118.365 42.033 17.186 -REMARK 9 c HN 9.691 29.153 17.186 -REMARK 9 c HA 4.119 29.153 17.186 -REMARK 9 c C 172.239 29.153 17.186 -REMARK 9 c CA 58.164 29.153 17.186 -REMARK 9 c CB 41.332 29.153 17.186 -REMARK 9 c N 123.544 29.153 17.186 -REMARK 13 N HN 8.272 28.743 17.186 -REMARK 13 N HA 4.230 28.743 17.186 -REMARK 13 N C 175.321 28.743 17.186 -REMARK 13 N CA 49.959 28.743 17.186 -REMARK 13 N CB 38.898 28.743 17.186 -REMARK 13 N N 120.876 28.743 17.186 -REMARK 14 P HA 4.369 34.833 17.186 -REMARK 14 P C 178.560 34.833 17.186 -REMARK 14 P CA 64.293 34.833 17.186 -REMARK 14 P CB 32.256 34.833 17.186 -REMARK 14 P CG 27.204 34.833 17.186 -REMARK 15 S HN 8.045 38.403 17.186 -REMARK 15 S HA 4.483 38.403 17.186 -REMARK 15 S C 175.473 38.403 17.186 -REMARK 15 S CA 60.698 38.403 17.186 -REMARK 15 S CB 63.401 38.403 17.186 -REMARK 15 S N 111.698 38.403 17.186 -REMARK 16 T HN 6.813 32.647 17.186 -REMARK 16 T HA 4.556 32.647 17.186 -REMARK 16 T C 176.629 32.647 17.186 -REMARK 16 T CA 61.100 32.647 17.186 -REMARK 16 T CB 71.064 32.647 17.186 -REMARK 16 T N 106.691 32.647 17.186 -REMARK 36 S HN 8.070 31.203 17.186 -REMARK 36 S HA 4.236 31.203 17.186 -REMARK 36 S C 174.882 31.203 17.186 -REMARK 36 S CA 58.627 31.203 17.186 -REMARK 36 S CB 63.456 31.203 17.186 -REMARK 36 S N 118.325 31.203 17.186 -REMARK 37 E HN 8.487 35.063 17.186 -REMARK 37 E HA 4.168 35.063 17.186 -REMARK 37 E C 177.358 35.063 17.186 -REMARK 37 E CA 58.767 35.063 17.186 -REMARK 37 E CB 29.194 35.063 17.186 -REMARK 37 E CG 36.517 35.063 17.186 -REMARK 37 E N 120.453 35.063 17.186 -REMARK 38 K HN 8.030 32.617 17.186 -REMARK 38 K HA 4.477 32.617 17.186 -REMARK 38 K C 176.618 32.617 17.186 -REMARK 38 K CA 55.784 32.617 17.186 -REMARK 38 K CB 33.336 32.617 17.186 -REMARK 38 K CG 24.961 32.617 17.186 -REMARK 38 K N 116.210 32.617 17.186 -REMARK 93 S HN 7.471 30.020 17.186 -REMARK 93 S HA 4.386 30.020 17.186 -REMARK 93 S C 176.785 30.020 17.186 -REMARK 93 S CA 59.114 30.020 17.186 -REMARK 93 S CB 63.634 30.020 17.186 -REMARK 93 S N 112.763 30.020 17.186 -REMARK 94 K HN 7.427 31.717 17.186 -REMARK 94 K HA 4.443 31.717 17.186 -REMARK 94 K C 175.116 31.717 17.186 -REMARK 94 K CA 55.914 31.717 17.186 -REMARK 94 K CB 33.266 31.717 17.186 -REMARK 94 K CG 24.482 31.717 17.186 -REMARK 94 K N 122.618 31.717 17.186 -REMARK 124 K HN 9.048 28.903 17.186 -REMARK 124 K HA 3.954 28.903 17.186 -REMARK 124 K C 178.187 28.903 17.186 -REMARK 124 K CA 59.220 28.903 17.186 -REMARK 124 K CB 32.757 28.903 17.186 -REMARK 124 K CG 26.174 28.903 17.186 -REMARK 124 K N 127.336 28.903 17.186 -REMARK 125 Q HN 8.512 30.333 17.186 -REMARK 125 Q HA 4.226 30.333 17.186 -REMARK 125 Q C 177.555 30.333 17.186 -REMARK 125 Q CA 58.199 30.333 17.186 -REMARK 125 Q CB 28.781 30.333 17.186 -REMARK 125 Q CG 34.395 30.333 17.186 -REMARK 125 Q N 116.569 30.333 17.186 -REMARK 126 T HN 7.205 28.073 17.186 -REMARK 126 T HA 4.359 28.073 17.186 -REMARK 126 T C 174.543 28.073 17.186 -REMARK 126 T CA 60.590 28.073 17.186 -REMARK 126 T CB 70.426 28.073 17.186 -REMARK 126 T N 103.992 28.073 17.186 -REMARK 140 E HN 9.022 32.787 17.186 -REMARK 140 E HA 3.788 32.787 17.186 -REMARK 140 E C 175.327 32.787 17.186 -REMARK 140 E CA 56.058 32.787 17.186 -REMARK 140 E CB 31.000 32.787 17.186 -REMARK 140 E CG 35.953 32.787 17.186 -REMARK 140 E N 123.707 32.787 17.186 - -DATA SEQUENCE MKSNEHDDcQ VTNPSTGHLF DLSSLSGRAG FTAAYSEKGL VYMSIcGENE -DATA SEQUENCE NcPPGVGAcF GQTRISVGKA NKRLRYVDQV LQLVYKDGSP cPSKSGLSYK -DATA SEQUENCE SVISFVcRPE AGPTNRPMLI SLDKQTcTLF FSWHTPLAcE QATEKHHH - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M CA 58.853 - 1 M CB 29.975 - 2 K HN 9.140 - 2 K HA 4.508 - 2 K C 176.488 - 2 K CA 56.585 - 2 K CB 33.358 - 2 K CG 24.663 - 2 K N 111.044 - 3 S HN 8.660 - 3 S HA 4.672 - 3 S C 174.273 - 3 S CA 58.279 - 3 S CB 64.198 - 3 S N 118.196 - 4 N HN 8.710 - 4 N HA 4.905 - 4 N C 175.043 - 4 N CA 53.053 - 4 N CB 39.438 - 4 N N 120.587 - 5 E HN 8.330 - 5 E HA 4.602 - 5 E C 176.087 - 5 E CA 56.526 - 5 E CB 31.129 - 5 E CG 36.464 - 5 E N 121.256 - 6 H HN 8.675 - 6 H HA 4.737 - 6 H C 174.575 - 6 H CA 55.487 - 6 H CB 29.791 - 6 H N 120.154 - 7 D HN 8.378 - 7 D HA 4.907 - 7 D C 176.258 - 7 D CA 53.850 - 7 D CB 41.403 - 7 D N 122.220 - 10 Q HN 7.839 - 10 Q HA 5.455 - 10 Q C 174.282 - 10 Q CA 54.265 - 10 Q CB 33.316 - 10 Q CG 33.213 - 10 Q N 113.980 - 11 V HN 8.766 - 11 V HA 4.500 - 11 V C 172.264 - 11 V CA 61.413 - 11 V CB 33.901 - 11 V N 118.676 - 12 T HN 7.940 - 12 T HA 5.579 - 12 T C 175.576 - 12 T CA 60.028 - 12 T CB 70.727 - 12 T N 119.128 - 17 G HN 8.726 - 17 G HA2 3.576 - 17 G HA3 4.224 - 17 G C 173.910 - 17 G CA 45.336 - 17 G N 111.831 - 18 H HN 7.856 - 18 H HA 4.014 - 18 H C 173.031 - 18 H CA 57.010 - 18 H CB 29.459 - 18 H N 119.580 - 19 L HN 7.837 - 19 L HA 4.265 - 19 L C 175.215 - 19 L CA 54.454 - 19 L CB 43.301 - 19 L CG 27.038 - 19 L N 129.141 - 20 F HN 9.293 - 20 F HA 4.754 - 20 F C 174.629 - 20 F CA 57.135 - 20 F CB 40.504 - 20 F N 126.823 - 21 D HN 8.490 - 21 D HA 5.085 - 21 D C 176.728 - 21 D CA 52.892 - 21 D CB 42.689 - 21 D N 121.003 - 22 L HN 8.375 - 22 L HA 4.419 - 22 L C 177.474 - 22 L CA 54.006 - 22 L CB 40.737 - 22 L CG 27.054 - 22 L N 126.742 - 23 S HN 9.028 - 23 S HA 3.988 - 23 S C 177.975 - 23 S CA 62.991 - 23 S CB 62.423 - 23 S N 117.402 - 24 S HN 8.940 - 24 S HA 4.330 - 24 S C 176.065 - 24 S CA 61.140 - 24 S CB 62.220 - 24 S N 119.194 - 25 L HN 8.028 - 25 L HA 4.763 - 25 L C 177.579 - 25 L CA 54.688 - 25 L CB 42.034 - 25 L CG 26.354 - 25 L N 121.084 - 26 S HN 7.729 - 26 S HA 4.948 - 26 S C 174.361 - 26 S CA 59.388 - 26 S CB 64.887 - 26 S N 115.127 - 27 G HN 9.154 - 27 G HA2 3.875 - 27 G HA3 4.836 - 27 G C 174.361 - 27 G CA 44.827 - 27 G N 111.017 - 28 R HN 8.821 - 28 R HA 4.632 - 28 R C 176.094 - 28 R CA 58.437 - 28 R CB 31.178 - 28 R CG 28.775 - 28 R N 124.133 - 29 A HN 8.412 - 29 A HA 4.063 - 29 A C 180.464 - 29 A CA 54.796 - 29 A CB 18.059 - 29 A N 123.083 - 30 G HN 8.412 - 30 G HA2 3.922 - 30 G HA3 3.922 - 30 G C 173.188 - 30 G CA 46.732 - 30 G N 102.764 - 31 F HN 9.363 - 31 F HA 5.026 - 31 F C 175.813 - 31 F CA 57.048 - 31 F CB 44.535 - 31 F N 120.753 - 32 T HN 8.635 - 32 T HA 5.635 - 32 T C 173.918 - 32 T CA 59.616 - 32 T CB 72.709 - 32 T N 112.400 - 33 A HN 8.813 - 33 A HA 4.774 - 33 A C 176.080 - 33 A CA 50.388 - 33 A CB 22.195 - 33 A N 122.382 - 34 A HN 8.604 - 34 A HA 4.573 - 34 A C 177.709 - 34 A CA 53.038 - 34 A CB 19.340 - 34 A N 124.802 - 35 Y HN 8.279 - 35 Y HA 4.893 - 35 Y C 174.433 - 35 Y CA 56.085 - 35 Y CB 39.416 - 35 Y N 121.562 - 39 G HN 7.800 - 39 G HA2 4.052 - 39 G HA3 3.828 - 39 G C 173.145 - 39 G CA 45.394 - 39 G N 109.288 - 40 L HN 8.599 - 40 L HA 4.973 - 40 L C 176.253 - 40 L CA 54.487 - 40 L CB 45.103 - 40 L CG 26.468 - 40 L N 123.791 - 41 V HN 9.019 - 41 V HA 4.679 - 41 V C 175.207 - 41 V CA 60.969 - 41 V CB 34.107 - 41 V N 121.048 - 42 Y HN 9.033 - 42 Y HA 3.937 - 42 Y C 175.828 - 42 Y CA 57.263 - 42 Y CB 39.809 - 42 Y N 127.192 - 43 M HN 8.813 - 43 M HA 5.782 - 43 M C 175.215 - 43 M CA 54.842 - 43 M CB 38.024 - 43 M CG 30.457 - 43 M N 118.372 - 44 S HN 9.422 - 44 S HA 5.589 - 44 S C 173.334 - 44 S CA 58.435 - 44 S CB 67.843 - 44 S N 121.110 - 45 I HN 9.974 - 45 I HA 4.202 - 45 I C 176.233 - 45 I CA 58.312 - 45 I CB 36.621 - 45 I N 124.249 - 46 c HN 8.201 - 46 c HA 4.691 - 46 c C 172.388 - 46 c CA 56.249 - 46 c CB 41.057 - 46 c N 118.832 - 47 G HN 6.995 - 47 G HA2 3.714 - 47 G HA3 4.090 - 47 G C 170.144 - 47 G CA 45.355 - 47 G N 100.983 - 48 E HN 7.919 - 48 E HA 3.811 - 48 E C 174.272 - 48 E CA 55.090 - 48 E CB 28.938 - 48 E CG 34.893 - 48 E N 115.388 - 49 N HN 8.070 - 49 N HA 5.545 - 49 N C 178.137 - 49 N CA 52.518 - 49 N CB 43.771 - 49 N N 117.851 - 50 E HN 9.282 - 50 E HA 4.177 - 50 E C 175.480 - 50 E CA 57.860 - 50 E CB 29.317 - 50 E CG 33.394 - 50 E N 126.271 - 51 N HN 8.551 - 51 N HA 4.472 - 51 N C 173.831 - 51 N CA 54.050 - 51 N CB 39.070 - 51 N N 118.003 - 52 c HN 7.636 - 52 c HA 5.253 - 52 c C 171.521 - 52 c CA 50.545 - 52 c CB 39.307 - 52 c N 117.752 - 53 P C 178.231 - 54 P HA 4.196 - 54 P C 178.231 - 54 P CA 64.625 - 54 P CB 32.059 - 54 P CG 27.980 - 55 G HN 9.329 - 55 G HA2 4.234 - 55 G HA3 3.808 - 55 G C 174.605 - 55 G CA 45.575 - 55 G N 112.622 - 56 V HN 8.222 - 56 V HA 3.917 - 56 V C 175.329 - 56 V CA 64.874 - 56 V CB 31.812 - 56 V N 124.914 - 57 G HN 8.547 - 57 G HA2 4.303 - 57 G HA3 3.919 - 57 G C 171.472 - 57 G CA 46.511 - 57 G N 114.947 - 58 A HN 7.409 - 58 A HA 5.886 - 58 A C 175.553 - 58 A CA 51.185 - 58 A CB 22.039 - 58 A N 119.636 - 59 c HN 9.289 - 59 c HA 5.570 - 59 c C 172.176 - 59 c CA 55.702 - 59 c CB 42.950 - 59 c N 114.730 - 60 F HN 8.629 - 60 F HA 5.568 - 60 F C 176.855 - 60 F CA 57.269 - 60 F CB 42.694 - 60 F N 117.851 - 61 G HN 9.036 - 61 G HA2 4.258 - 61 G HA3 4.258 - 61 G C 175.952 - 61 G CA 45.902 - 61 G N 108.317 - 62 Q HN 9.111 - 62 Q HA 4.169 - 62 Q C 178.102 - 62 Q CA 59.699 - 62 Q CB 28.548 - 62 Q CG 34.243 - 62 Q N 119.972 - 63 T HN 8.289 - 63 T HA 4.374 - 63 T C 174.880 - 63 T CA 61.546 - 63 T CB 69.214 - 63 T N 108.025 - 64 R HN 7.853 - 64 R HA 3.664 - 64 R C 175.250 - 64 R CA 56.151 - 64 R CB 27.177 - 64 R CG 27.029 - 64 R N 117.178 - 65 I HN 7.662 - 65 I HA 3.743 - 65 I C 177.235 - 65 I CA 61.805 - 65 I CB 38.411 - 65 I N 121.385 - 66 S HN 8.542 - 66 S HA 4.443 - 66 S C 177.146 - 66 S CA 57.713 - 66 S CB 63.638 - 66 S N 121.011 - 67 V HN 9.076 - 67 V HA 4.733 - 67 V C 174.387 - 67 V CA 59.674 - 67 V CB 29.256 - 67 V N 121.854 - 68 G HN 7.783 - 68 G HA2 3.062 - 68 G HA3 4.706 - 68 G C 173.752 - 68 G CA 45.405 - 68 G N 106.627 - 69 K HN 9.120 - 69 K HA 4.323 - 69 K C 176.939 - 69 K CA 57.223 - 69 K CB 32.931 - 69 K CG 25.809 - 69 K N 127.143 - 70 A HN 7.993 - 70 A HA 2.579 - 70 A C 176.730 - 70 A CA 52.148 - 70 A CB 18.695 - 70 A N 124.249 - 71 N HN 7.024 - 71 N HA 4.677 - 71 N C 172.441 - 71 N CA 53.334 - 71 N CB 41.122 - 71 N N 113.820 - 72 K HN 8.792 - 72 K HA 4.889 - 72 K C 176.584 - 72 K CA 54.698 - 72 K CB 32.883 - 72 K CG 24.476 - 72 K N 116.046 - 73 R HN 8.548 - 73 R HA 4.725 - 73 R C 174.741 - 73 R CA 55.170 - 73 R CB 28.936 - 73 R CG 27.402 - 73 R N 123.185 - 74 L HN 8.458 - 74 L HA 4.610 - 74 L C 176.028 - 74 L CA 54.789 - 74 L CB 44.492 - 74 L N 129.918 - 75 R HN 8.939 - 75 R HA 5.052 - 75 R C 174.848 - 75 R CA 54.766 - 75 R CB 34.041 - 75 R CG 27.299 - 75 R N 123.694 - 76 Y HN 9.005 - 76 Y HA 4.896 - 76 Y C 174.930 - 76 Y CA 57.752 - 76 Y CB 39.992 - 76 Y N 125.220 - 77 V HN 8.745 - 77 V HA 4.262 - 77 V C 175.043 - 77 V CA 60.493 - 77 V CB 33.541 - 77 V N 128.596 - 78 D HN 9.024 - 78 D HA 4.242 - 78 D C 174.596 - 78 D CA 55.956 - 78 D CB 39.703 - 78 D N 127.089 - 79 Q HN 6.606 - 79 Q HA 3.596 - 79 Q C 174.652 - 79 Q CA 58.440 - 79 Q CB 27.883 - 79 Q CG 34.961 - 79 Q N 104.645 - 80 V HN 7.706 - 80 V HA 4.512 - 80 V C 175.061 - 80 V CA 60.551 - 80 V CB 34.023 - 80 V N 120.920 - 81 L HN 8.283 - 81 L HA 5.414 - 81 L C 173.578 - 81 L CA 52.318 - 81 L CB 42.765 - 81 L CG 26.960 - 81 L N 122.871 - 82 Q HN 9.432 - 82 Q HA 6.011 - 82 Q C 175.546 - 82 Q CA 54.973 - 82 Q CB 35.742 - 82 Q CG 35.614 - 82 Q N 122.150 - 83 L HN 8.975 - 83 L HA 4.840 - 83 L C 176.094 - 83 L CA 53.790 - 83 L CB 47.392 - 83 L CG 27.017 - 83 L N 126.529 - 84 V HN 9.441 - 84 V HA 5.034 - 84 V C 176.687 - 84 V CA 61.083 - 84 V CB 34.264 - 84 V N 122.930 - 85 Y HN 9.381 - 85 Y HA 5.277 - 85 Y C 174.649 - 85 Y CA 52.394 - 85 Y CB 38.189 - 85 Y N 129.694 - 86 K HN 9.086 - 86 K HA 5.094 - 86 K C 175.627 - 86 K CA 54.512 - 86 K CB 35.496 - 86 K CG 24.338 - 86 K N 122.523 - 87 D HN 9.244 - 87 D HA 4.394 - 87 D C 177.114 - 87 D CA 55.934 - 87 D CB 38.559 - 87 D N 115.857 - 88 G HN 8.187 - 88 G HA2 3.549 - 88 G HA3 4.343 - 88 G C 172.441 - 88 G CA 44.485 - 88 G N 103.850 - 89 S HN 8.784 - 89 S HA 4.813 - 89 S CA 59.718 - 89 S CB 62.561 - 89 S N 115.884 - 90 P HA 4.480 - 90 P C 177.875 - 90 P CA 63.972 - 90 P CB 32.152 - 91 c HN 8.410 - 91 c HA 4.673 - 91 c CA 51.681 - 91 c CB 42.348 - 91 c N 123.088 - 92 P HA 4.466 - 92 P C 177.313 - 92 P CA 64.368 - 92 P CB 31.597 - 92 P CG 27.496 - 95 S HN 8.389 - 95 S HA 4.405 - 95 S C 175.973 - 95 S CA 59.652 - 95 S CB 62.891 - 95 S N 118.479 - 96 G HN 8.596 - 96 G HA2 4.220 - 96 G HA3 3.821 - 96 G C 174.659 - 96 G CA 45.807 - 96 G N 113.535 - 97 L HN 7.742 - 97 L HA 4.717 - 97 L C 176.849 - 97 L CA 54.476 - 97 L CB 43.711 - 97 L N 119.823 - 98 S HN 8.382 - 98 S HA 4.967 - 98 S C 174.035 - 98 S CA 56.799 - 98 S CB 65.745 - 98 S N 117.521 - 99 Y HN 8.781 - 99 Y HA 5.216 - 99 Y C 176.115 - 99 Y CA 60.034 - 99 Y CB 42.212 - 99 Y N 120.277 - 100 K HN 8.454 - 100 K HA 5.180 - 100 K C 174.923 - 100 K CA 54.929 - 100 K CB 36.669 - 100 K CG 23.873 - 100 K N 117.067 - 101 S HN 9.325 - 101 S HA 5.630 - 101 S C 172.538 - 101 S CA 58.571 - 101 S CB 66.665 - 101 S N 116.980 - 102 V HN 9.198 - 102 V HA 4.504 - 102 V C 175.431 - 102 V CA 61.485 - 102 V CB 33.022 - 102 V N 125.537 - 103 I HN 9.401 - 103 I HA 4.380 - 103 I C 173.889 - 103 I CA 61.130 - 103 I CB 39.523 - 103 I N 130.220 - 104 S HN 8.321 - 104 S HA 5.328 - 104 S C 172.663 - 104 S CA 57.656 - 104 S CB 64.196 - 104 S N 122.231 - 105 F HN 9.658 - 105 F HA 5.401 - 105 F C 174.533 - 105 F CA 56.352 - 105 F CB 39.204 - 105 F N 124.951 - 106 V HN 8.413 - 106 V HA 4.395 - 106 V C 175.615 - 106 V CA 59.803 - 106 V CB 35.292 - 106 V N 121.709 - 107 c HN 9.224 - 107 c HA 4.452 - 107 c C 175.290 - 107 c CA 57.013 - 107 c CB 38.566 - 107 c N 124.218 - 108 R HN 7.310 - 108 R HA 4.781 - 108 R CA 53.594 - 108 R CB 33.255 - 108 R CG 27.547 - 108 R N 131.430 - 109 P HA 4.377 - 109 P C 177.281 - 109 P CA 64.775 - 109 P CB 32.333 - 109 P CG 27.377 - 110 E HN 8.359 - 110 E HA 4.441 - 110 E C 176.188 - 110 E CA 56.179 - 110 E CB 30.042 - 110 E CG 36.044 - 110 E N 117.626 - 111 A HN 8.288 - 111 A HA 4.359 - 111 A C 177.772 - 111 A CA 52.640 - 111 A CB 19.465 - 111 A N 125.365 - 112 G HN 8.251 - 112 G HA2 4.249 - 112 G HA3 4.235 - 112 G C 173.206 - 112 G CA 45.902 - 112 G N 108.875 - 113 P HA 4.621 - 113 P C 177.863 - 113 P CA 64.104 - 113 P CB 32.270 - 113 P CG 27.204 - 114 T HN 8.149 - 114 T HA 4.485 - 114 T C 174.834 - 114 T CA 62.048 - 114 T CB 69.123 - 114 T N 111.424 - 115 N HN 8.373 - 115 N HA 5.134 - 115 N C 173.736 - 115 N CA 53.327 - 115 N CB 38.048 - 115 N N 123.680 - 116 R HN 7.986 - 116 R HA 3.991 - 116 R C 172.074 - 116 R CA 52.651 - 116 R CB 31.047 - 116 R CG 26.031 - 116 R N 121.036 - 117 P C 175.785 - 117 P CA 62.075 - 117 P CB 31.459 - 118 M HN 8.645 - 118 M HA 4.844 - 118 M C 175.642 - 118 M CA 53.727 - 118 M CB 35.459 - 118 M CG 31.673 - 118 M N 118.231 - 119 L HN 9.334 - 119 L HA 4.083 - 119 L C 175.943 - 119 L CA 55.209 - 119 L CB 41.617 - 119 L CG 27.069 - 119 L N 127.075 - 120 I HN 9.248 - 120 I HA 4.194 - 120 I C 177.198 - 120 I CA 61.247 - 120 I CB 37.534 - 120 I N 129.659 - 121 S HN 7.526 - 121 S HA 4.513 - 121 S C 171.264 - 121 S CA 57.960 - 121 S CB 64.757 - 121 S N 111.415 - 122 L HN 8.346 - 122 L HA 5.048 - 122 L C 175.680 - 122 L CA 54.903 - 122 L CB 44.188 - 122 L CG 28.768 - 122 L N 124.935 - 123 D HN 9.326 - 123 D HA 4.989 - 123 D C 177.320 - 123 D CA 53.101 - 123 D CB 41.973 - 123 D N 126.668 - 127 c HN 8.041 - 127 c HA 3.709 - 127 c C 172.376 - 127 c CA 58.840 - 127 c CB 40.416 - 127 c N 117.619 - 128 T HN 7.512 - 128 T HA 5.044 - 128 T C 172.810 - 128 T CA 61.398 - 128 T CB 70.093 - 128 T N 111.483 - 129 L HN 9.202 - 129 L HA 4.639 - 129 L C 174.151 - 129 L CA 56.539 - 129 L CB 43.065 - 129 L CG 31.841 - 129 L N 130.222 - 130 F HN 8.560 - 130 F HA 5.142 - 130 F C 175.085 - 130 F CA 57.351 - 130 F CB 39.771 - 130 F N 120.131 - 131 F HN 9.468 - 131 F HA 5.751 - 131 F C 176.295 - 131 F CA 55.850 - 131 F CB 43.071 - 131 F N 120.844 - 132 S HN 9.358 - 132 S HA 5.477 - 132 S C 176.295 - 132 S CA 56.825 - 132 S CB 66.017 - 132 S N 117.447 - 133 W HN 9.015 - 133 W HA 4.916 - 133 W C 175.611 - 133 W CA 55.488 - 133 W CB 31.578 - 133 W N 129.400 - 134 H HN 9.281 - 134 H HA 5.466 - 134 H C 174.364 - 134 H CA 55.805 - 134 H CB 29.751 - 134 H N 128.623 - 135 T HN 9.059 - 135 T HA 5.478 - 135 T C 173.946 - 135 T CA 56.774 - 135 T CB 69.134 - 135 T N 119.985 - 136 P HA 4.784 - 136 P C 179.768 - 136 P CA 64.609 - 136 P CB 32.105 - 136 P CG 27.302 - 137 L HN 8.553 - 137 L HA 4.212 - 137 L C 177.314 - 137 L CA 56.571 - 137 L CB 41.798 - 137 L CG 27.058 - 137 L N 119.051 - 138 A HN 7.156 - 138 A HA 4.563 - 138 A C 175.380 - 138 A CA 51.271 - 138 A CB 18.871 - 138 A N 117.043 - 139 c HN 7.637 - 139 c HA 4.924 - 139 c C 174.099 - 139 c CA 54.223 - 139 c CB 42.308 - 139 c N 117.375 - 141 Q HN 8.342 - 141 Q HA 4.341 - 141 Q C 176.103 - 141 Q CA 55.912 - 141 Q CB 29.551 - 141 Q CG 33.847 - 141 Q N 121.852 - 142 A HN 8.579 - 142 A HA 4.406 - 142 A C 178.292 - 142 A CA 52.834 - 142 A CB 19.394 - 142 A N 126.012 - 143 T HN 8.164 - 143 T HA 4.341 - 143 T C 175.039 - 143 T CA 62.000 - 143 T CB 69.891 - 143 T N 113.596 - 144 E HN 8.425 - 144 E HA 4.309 - 144 E C 176.781 - 144 E CA 56.664 - 144 E CB 30.338 - 144 E CG 36.050 - 144 E N 123.774 - 145 K HN 8.392 - 145 K HA 4.233 - 145 K C 176.511 - 145 K CA 56.609 - 145 K CB 32.944 - 145 K CG 24.736 - 145 K N 122.703 - 146 H HN 8.406 - 146 H HA 4.669 - 146 H C 173.952 - 146 H CA 55.415 - 146 H CB 29.507 - 146 H N 119.062 - 147 H HN 8.346 - 147 H HA 4.488 - 147 H C 179.226 - 147 H CA 57.268 - 147 H CB 29.791 - 147 H N 125.806 - -S2 -1 0.186619130139 M -2 0.207184570621 K -3 0.249258447888 S -4 0.313302882083 N -5 0.405027255776 E -6 0.535773100231 H -7 0.696614491236 D -10 0.907179439702 Q -11 0.907333081563 V -12 0.909403754128 T -17 0.699447822547 G -18 0.774756021642 H -19 0.794089494069 L -20 0.788678204416 F -21 0.796916038399 D -22 0.821162471925 L -23 0.853970095636 S -24 0.830548166025 S -25 0.796390168345 L -26 0.772853001658 S -27 0.781968506524 G -28 0.794383027375 R -29 0.798614228002 A -30 0.803537452939 G -31 0.832344804885 F -32 0.857870937409 T -33 0.857247971246 A -34 0.827234437096 A -35 0.809299447243 Y -39 0.715713758064 G -40 0.775192827718 L -41 0.832212000747 V -42 0.869759369976 Y -43 0.890281392709 M -44 0.895582183577 S -45 0.894655035411 I -46 0.892662482981 C -47 0.890618919096 G -48 0.881095640395 E -49 0.861717012927 N -50 0.855067362572 E -51 0.867717308214 N -52 0.891592784975 C -53 0.884340200883 P -54 0.840500700761 P -55 0.808761161499 G -56 0.819683193799 V -57 0.864915796662 G -58 0.910128365268 A -59 0.914922763423 C -60 0.893253672835 F -61 0.847407054604 G -62 0.823487705736 Q -63 0.794268803286 T -64 0.795134409747 R -65 0.797430771636 I -66 0.828639094363 S -67 0.848572096977 V -68 0.857486194668 G -69 0.854844394055 K -70 0.861944286774 A -71 0.856043822541 N -72 0.847524940731 K -73 0.835253098266 R -74 0.833488894879 L -75 0.839676503921 R -76 0.840119449979 Y -77 0.862064277127 V -78 0.878858442047 D -79 0.90536496354 Q -80 0.911405816694 V -81 0.919946138282 L -82 0.916034037729 Q -83 0.914359369033 L -84 0.91285254866 V -85 0.914646278881 Y -86 0.899776039392 K -87 0.880161479004 D -88 0.841504277854 G -89 0.833134035886 S -90 0.810517231835 P -91 0.806304681395 C -92 0.693897419457 P -95 0.624560110292 S -96 0.674619544014 G -97 0.741271589293 L -98 0.805808484991 S -99 0.860403711443 Y -100 0.886248123054 K -101 0.884443605117 S -102 0.869077221419 V -103 0.862123075264 I -104 0.861805487668 S -105 0.863871417276 F -106 0.852677163815 V -107 0.831993210135 C -108 0.781987488364 R -109 0.623026931167 P -110 0.56227556496 E -111 0.530172679771 A -112 0.592620477745 G -113 0.585132230224 P -114 0.625890927197 T -115 0.68375755572 N -116 0.78963912389 R -117 0.821176776691 P -118 0.815270005247 M -119 0.80932393 L -120 0.814370897319 I -121 0.833369322491 S -122 0.842900804496 L -123 0.854513495445 D -127 0.902608580439 C -128 0.882126313994 T -129 0.875130992257 L -130 0.877005595945 F -131 0.896951514579 F -132 0.900008645426 S -133 0.900959468438 W -134 0.89942381266 H -135 0.896488479487 T -136 0.875512925889 P -137 0.863883239629 L -138 0.865214957475 A -139 0.858464074387 C -141 0.437609940351 Q -142 0.304619120616 A -143 0.221041939436 T -144 0.226914200188 E -145 0.155437659437 K -146 0.102472100356 H -147 0.0617421670182 H - -pH -5.50 diff --git a/train_model/shifts/7132.tab b/train_model/shifts/7132.tab deleted file mode 100644 index 829f83d..0000000 --- a/train_model/shifts/7132.tab +++ /dev/null @@ -1,586 +0,0 @@ -REMARK 104 S HN 7.887 33.397 15.993 -REMARK 104 S CA 60.810 33.397 15.993 -REMARK 104 S CB 64.110 33.397 15.993 -REMARK 104 S N 112.400 33.397 15.993 - -DATA SEQUENCE MMEEYLGVFV DETKEYLQNL NDTLLELEKN PEDMELINEA FRALHTLKGM -DATA SEQUENCE AGTMGFSSMA KLCHTLENIL DKARNSEIKI TSDLLDKIFA GVDMITRMVD -DATA SEQUENCE KIVSEGSDDI GENIDVFSDT IKSFASSGKE K - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 M HN 8.249 - 2 M N 119.800 - 3 E HN 8.802 - 3 E N 122.830 - 4 E HN 8.868 - 4 E N 120.680 - 5 Y HN 7.910 - 5 Y CA 58.640 - 5 Y N 117.920 - 6 L HN 7.714 - 6 L CA 57.490 - 6 L CB 42.510 - 6 L N 121.870 - 7 G HN 8.125 - 7 G CA 47.650 - 7 G N 106.320 - 8 V HN 7.617 - 8 V N 120.780 - 9 F HN 7.799 - 9 F CB 39.190 - 9 F N 120.510 - 10 V HN 8.664 - 10 V CA 67.390 - 10 V CB 31.600 - 10 V N 121.670 - 11 D HN 7.935 - 11 D CA 57.870 - 11 D CB 40.510 - 11 D N 120.290 - 12 E HN 8.441 - 12 E CA 59.590 - 12 E CB 30.060 - 12 E N 119.230 - 13 T HN 8.271 - 13 T CA 67.570 - 13 T N 115.820 - 14 K HN 8.242 - 14 K CA 60.790 - 14 K CB 32.190 - 14 K N 119.820 - 15 E HN 7.474 - 15 E CA 59.580 - 15 E CB 29.390 - 15 E N 120.490 - 16 Y HN 8.040 - 16 Y CA 62.350 - 16 Y CB 38.520 - 16 Y N 118.530 - 17 L HN 8.840 - 17 L CA 58.150 - 17 L CB 41.930 - 17 L N 119.890 - 18 Q HN 7.973 - 18 Q CA 59.070 - 18 Q CB 28.330 - 18 Q N 120.660 - 19 N HN 7.898 - 19 N CA 56.320 - 19 N CB 38.730 - 19 N N 117.800 - 20 L HN 8.745 - 20 L CA 58.120 - 20 L CB 42.220 - 20 L N 122.490 - 21 N HN 8.377 - 21 N CA 57.900 - 21 N CB 39.510 - 21 N N 118.350 - 22 D HN 7.997 - 22 D N 118.290 - 23 T HN 8.370 - 23 T CA 67.130 - 23 T CB 68.500 - 23 T N 118.230 - 24 L HN 8.694 - 24 L N 121.490 - 25 L HN 8.080 - 25 L CB 41.950 - 25 L N 118.550 - 26 E HN 7.518 - 26 E CA 58.700 - 26 E CB 29.950 - 26 E N 118.730 - 27 L HN 8.690 - 27 L CA 57.020 - 27 L CB 42.640 - 27 L N 125.040 - 28 E HN 7.861 - 28 E CA 59.110 - 28 E CB 29.760 - 28 E N 116.200 - 29 K HN 6.933 - 29 K CA 57.330 - 29 K CB 33.490 - 29 K N 114.190 - 30 N HN 7.491 - 30 N CA 51.380 - 30 N CB 39.350 - 30 N N 115.030 - 31 P CA 64.860 - 31 P CB 32.170 - 32 E HN 7.515 - 32 E CA 55.140 - 32 E CB 30.180 - 32 E N 114.150 - 33 D HN 7.316 - 33 D CA 54.680 - 33 D CB 41.500 - 33 D N 120.210 - 34 M HN 8.422 - 34 M CA 56.900 - 34 M N 126.530 - 35 E HN 8.413 - 35 E N 120.880 - 36 L HN 7.706 - 36 L CA 57.540 - 36 L CB 42.620 - 36 L CG 27.070 - 36 L N 120.430 - 37 I HN 7.926 - 37 I CA 66.520 - 37 I CB 38.060 - 37 I N 119.200 - 38 N HN 8.232 - 38 N CA 57.330 - 38 N CB 39.250 - 38 N N 117.230 - 39 E HN 8.147 - 39 E N 121.140 - 40 A HN 8.365 - 40 A CA 55.080 - 40 A CB 17.760 - 40 A N 123.120 - 41 F HN 8.584 - 41 F CA 62.480 - 41 F CB 39.300 - 41 F N 117.750 - 42 R HN 8.574 - 42 R CA 60.020 - 42 R CB 30.530 - 42 R N 119.140 - 43 A HN 7.904 - 43 A CA 55.730 - 43 A CB 18.950 - 43 A N 122.350 - 44 L HN 7.779 - 44 L CA 58.370 - 44 L CB 42.090 - 44 L N 118.210 - 45 H HN 8.782 - 45 H CA 59.290 - 45 H CB 28.860 - 45 H N 119.460 - 46 T HN 8.004 - 46 T N 117.770 - 47 L HN 8.156 - 47 L CA 58.470 - 47 L CB 43.410 - 47 L N 123.200 - 48 K HN 8.351 - 48 K CA 60.610 - 48 K CB 32.270 - 48 K N 118.920 - 49 G HN 7.439 - 49 G CA 47.110 - 49 G N 106.150 - 50 M HN 8.104 - 50 M CA 59.330 - 50 M N 122.480 - 51 A HN 8.723 - 51 A CA 55.820 - 51 A CB 17.790 - 51 A N 120.640 - 52 G HN 8.378 - 52 G CA 46.970 - 52 G N 104.250 - 53 T HN 8.008 - 53 T N 118.450 - 54 M HN 7.185 - 54 M CA 54.380 - 54 M N 116.840 - 55 G HN 7.308 - 55 G CA 45.490 - 55 G N 104.870 - 56 F HN 7.795 - 56 F CA 56.270 - 56 F CB 37.380 - 56 F N 121.750 - 57 S HN 8.046 - 57 S CA 61.520 - 57 S CB 63.500 - 57 S N 117.750 - 58 S HN 9.387 - 58 S CA 62.930 - 58 S CB 62.040 - 58 S N 123.540 - 59 M HN 9.164 - 59 M CA 60.250 - 59 M CB 32.550 - 59 M N 124.410 - 60 A HN 8.726 - 60 A CA 56.550 - 60 A CB 17.940 - 60 A N 121.310 - 61 K HN 7.900 - 61 K CA 59.810 - 61 K CB 32.640 - 61 K N 118.790 - 62 L HN 8.268 - 62 L CA 58.180 - 62 L CB 41.970 - 62 L N 121.970 - 63 C HN 8.558 - 63 C CA 65.110 - 63 C CB 26.840 - 63 C N 115.870 - 64 H HN 8.674 - 64 H CA 59.030 - 64 H CB 31.160 - 64 H N 119.390 - 65 T HN 8.396 - 65 T CA 66.920 - 65 T CB 68.950 - 65 T N 116.800 - 66 L HN 7.788 - 66 L CA 57.900 - 66 L CB 43.160 - 66 L N 118.960 - 67 E HN 9.082 - 67 E CA 60.060 - 67 E CB 29.180 - 67 E N 121.390 - 68 N HN 8.219 - 68 N CA 56.580 - 68 N CB 39.240 - 68 N N 117.380 - 69 I HN 7.376 - 69 I CA 62.980 - 69 I CB 37.340 - 69 I N 118.700 - 70 L HN 7.759 - 70 L CB 40.930 - 70 L N 120.600 - 71 D HN 9.003 - 71 D CA 56.910 - 71 D CB 41.870 - 71 D N 121.660 - 72 K HN 7.714 - 72 K CA 59.540 - 72 K CB 32.840 - 72 K N 117.690 - 73 A HN 7.873 - 73 A CA 54.770 - 73 A CB 18.090 - 73 A N 121.980 - 74 R HN 8.733 - 74 R CA 58.260 - 74 R CB 28.820 - 74 R N 121.360 - 75 N HN 7.360 - 75 N CA 53.350 - 75 N CB 39.630 - 75 N N 116.970 - 76 S HN 7.941 - 76 S CA 60.050 - 76 S CB 61.290 - 76 S N 110.420 - 77 E HN 8.336 - 77 E CA 58.000 - 77 E CB 31.330 - 77 E N 117.970 - 78 I HN 6.938 - 78 I CA 58.780 - 78 I CB 42.330 - 78 I N 109.070 - 79 K HN 8.158 - 79 K CA 54.400 - 79 K CB 34.130 - 79 K N 121.290 - 80 I HN 8.982 - 80 I CA 61.950 - 80 I CB 35.320 - 80 I N 122.780 - 81 T HN 6.583 - 81 T CA 59.290 - 81 T CB 71.930 - 81 T N 116.000 - 83 D HN 8.294 - 83 D CA 56.890 - 83 D CB 40.740 - 83 D N 119.160 - 84 L HN 7.429 - 84 L CA 57.490 - 84 L CB 42.090 - 84 L N 120.420 - 85 L HN 8.580 - 85 L CA 58.460 - 85 L CB 41.060 - 85 L N 120.530 - 86 D HN 8.130 - 86 D CA 58.220 - 86 D CB 41.240 - 86 D N 118.080 - 87 K HN 7.321 - 87 K CA 58.060 - 87 K CB 32.130 - 87 K N 118.190 - 88 I HN 8.399 - 88 I CA 66.060 - 88 I CB 37.180 - 88 I N 121.140 - 89 F HN 9.087 - 89 F CA 62.870 - 89 F CB 38.450 - 89 F N 119.330 - 90 A HN 7.980 - 90 A CA 55.420 - 90 A CB 17.820 - 90 A N 122.640 - 91 G HN 8.525 - 91 G CA 47.750 - 91 G N 107.790 - 92 V HN 8.666 - 92 V CA 67.140 - 92 V CB 31.350 - 92 V N 123.240 - 93 D HN 8.429 - 93 D CA 57.890 - 93 D CB 41.490 - 93 D N 123.000 - 94 M HN 7.718 - 94 M CA 60.640 - 94 M CB 33.990 - 94 M N 118.300 - 95 I HN 8.111 - 95 I CA 65.940 - 95 I CB 33.960 - 95 I N 119.720 - 96 T HN 8.317 - 96 T CA 67.490 - 96 T CB 68.360 - 96 T N 116.220 - 97 R HN 7.893 - 97 R CA 59.720 - 97 R CB 30.790 - 97 R N 121.080 - 98 M HN 8.527 - 98 M CA 60.410 - 98 M CB 32.430 - 98 M N 121.890 - 99 V HN 8.236 - 99 V CA 67.130 - 99 V CB 31.130 - 99 V N 119.130 - 100 D HN 7.551 - 100 D CA 57.560 - 100 D CB 40.760 - 100 D N 118.540 - 101 K HN 7.723 - 101 K CA 58.640 - 101 K CB 32.120 - 101 K N 123.370 - 102 I HN 8.783 - 102 I CA 66.390 - 102 I CB 38.080 - 102 I N 125.670 - 103 V HN 8.056 - 103 V CA 66.030 - 103 V CB 32.160 - 103 V N 118.430 - 105 E HN 8.884 - 105 E CA 56.300 - 105 E CB 33.180 - 105 E N 118.350 - 106 G HN 8.300 - 106 G CA 46.760 - 106 G N 110.390 - 107 S CA 55.710 - 107 S CB 65.980 - 108 D HN 8.377 - 108 D CA 52.600 - 108 D CB 41.280 - 108 D N 118.660 - 109 D HN 7.898 - 109 D CA 54.030 - 109 D CB 40.310 - 109 D N 117.280 - 110 I HN 7.749 - 110 I CA 60.880 - 110 I CB 38.500 - 110 I N 117.580 - 111 G HN 8.522 - 111 G CA 46.670 - 111 G N 111.100 - 112 E HN 7.080 - 112 E CA 54.450 - 112 E CB 32.340 - 112 E N 116.830 - 113 N HN 8.866 - 113 N CA 52.970 - 113 N CB 37.860 - 113 N N 120.590 - 114 I HN 8.532 - 114 I N 126.090 - 115 D HN 8.219 - 115 D CA 57.930 - 115 D CB 40.050 - 115 D N 123.670 - 116 V HN 7.608 - 116 V CA 65.690 - 116 V CB 32.210 - 116 V N 120.260 - 117 F HN 7.678 - 117 F CA 61.900 - 117 F CB 39.140 - 117 F N 121.390 - 118 S HN 8.566 - 118 S CA 61.900 - 118 S N 114.680 - 119 D HN 8.111 - 119 D CA 57.430 - 119 D CB 40.750 - 119 D N 121.540 - 120 T HN 8.041 - 120 T CA 65.870 - 120 T CB 68.530 - 120 T N 115.640 - 121 I HN 7.904 - 121 I CA 64.090 - 121 I CB 36.920 - 121 I N 121.700 - 122 K HN 7.877 - 122 K CA 59.460 - 122 K CB 32.450 - 122 K N 120.550 - 123 S HN 7.697 - 123 S N 114.520 - 124 F HN 7.782 - 124 F CB 39.330 - 124 F N 120.540 - 125 A HN 7.868 - 125 A CA 52.600 - 125 A CB 19.350 - 125 A N 121.940 - 126 S HN 7.793 - 126 S N 113.410 - -S2 -2 0.725897549583 M -3 0.746929592142 E -4 0.756588088417 E -5 0.779968772578 Y -6 0.803219616367 L -7 0.851875295981 G -8 0.894991903247 V -9 0.916795141319 F -10 0.926706072373 V -11 0.930947750987 D -12 0.927139091627 E -13 0.928688519455 T -14 0.925329658878 K -15 0.922186097449 E -16 0.912325125724 Y -17 0.902495366474 L -18 0.891329126711 Q -19 0.890488599178 N -20 0.898084179217 L -21 0.917116054693 N -22 0.929901044009 D -23 0.93474677442 T -24 0.926008285508 L -25 0.90592221011 L -26 0.886205791133 E -27 0.868021636848 L -28 0.856438696741 E -29 0.829928257698 K -30 0.802928598168 N -31 0.804664516531 P -32 0.82202971777 E -33 0.844484518062 D -34 0.828507421602 M -35 0.838782735004 E -36 0.862102439895 L -37 0.904278313174 I -38 0.912232509481 N -39 0.908749759273 E -40 0.903820897429 A -41 0.906381297013 F -42 0.90442807746 R -43 0.900339702653 A -44 0.897755413823 L -45 0.899484751951 H -46 0.903443042592 T -47 0.900973058133 L -48 0.901922444992 K -49 0.900557265044 G -50 0.900158429173 M -51 0.888060223353 A -52 0.875590216583 G -53 0.86751722474 T -54 0.869491656445 M -55 0.868924706517 G -56 0.882842654598 F -57 0.900161411872 S -58 0.9258161511 S -59 0.929419643395 M -60 0.920874079733 A -61 0.916032704062 K -62 0.917622405488 L -63 0.930487769923 C -64 0.929206333879 H -65 0.927272079474 T -66 0.914157527356 L -67 0.90485830438 E -68 0.892531296201 N -69 0.895659928874 I -70 0.905107256029 L -71 0.914703296366 D -72 0.902527439793 K -73 0.872954873535 A -74 0.847624529502 R -75 0.831167250434 N -76 0.853238643375 S -77 0.877009707622 E -78 0.905465153054 I -79 0.900315851813 K -80 0.90092215694 I -81 0.908475900881 T -83 0.915793678815 D -84 0.912558155168 L -85 0.913089732433 L -86 0.921359802447 D -87 0.923497842794 K -88 0.929447271445 I -89 0.926335843262 F -90 0.921433560896 A -91 0.919822749803 G -92 0.926905879925 V -93 0.938669224549 D -94 0.94407621726 M -95 0.942475124001 I -96 0.935909473789 T -97 0.926473949104 R -98 0.927165377648 M -99 0.926306348354 V -100 0.931432209874 D -101 0.922542793002 K -102 0.920209594855 I -103 0.898422774905 V -105 0.853908836386 E -106 0.850661161414 G -107 0.853966750654 S -108 0.825458731241 D -109 0.796839762282 D -110 0.791172743283 I -111 0.804195909925 G -112 0.835390330419 E -113 0.857922167072 N -114 0.893640636325 I -115 0.914245649659 D -116 0.91775653066 V -117 0.91938984487 F -118 0.917977744394 S -119 0.920821489395 D -120 0.913531121638 T -121 0.899082871437 I -122 0.879520533878 K -123 0.833273733643 S -124 0.775011428596 F -125 0.76896410648 A -126 0.767771484831 S - -pH -7.40 diff --git a/train_model/shifts/7138.tab b/train_model/shifts/7138.tab deleted file mode 100644 index f03c85e..0000000 --- a/train_model/shifts/7138.tab +++ /dev/null @@ -1,1223 +0,0 @@ -REMARK 14 T HN 7.637 39.520 23.910 -REMARK 14 T C 173.409 39.520 23.910 -REMARK 14 T CA 59.087 39.520 23.910 -REMARK 14 T CB 71.578 39.520 23.910 -REMARK 14 T N 109.523 39.520 23.910 -REMARK 15 D HN 8.585 45.913 23.910 -REMARK 15 D C 176.758 45.913 23.910 -REMARK 15 D CA 56.450 45.913 23.910 -REMARK 15 D CB 40.297 45.913 23.910 -REMARK 15 D N 115.681 45.913 23.910 -REMARK 16 T HN 7.797 43.270 23.910 -REMARK 16 T C 172.907 43.270 23.910 -REMARK 16 T CA 61.693 43.270 23.910 -REMARK 16 T CB 70.759 43.270 23.910 -REMARK 16 T N 106.142 43.270 23.910 -REMARK 41 D HN 8.465 48.510 23.910 -REMARK 41 D C 174.973 48.510 23.910 -REMARK 41 D CA 53.620 48.510 23.910 -REMARK 41 D CB 41.666 48.510 23.910 -REMARK 41 D N 116.174 48.510 23.910 -REMARK 42 E HN 8.776 59.267 23.910 -REMARK 42 E C 177.040 59.267 23.910 -REMARK 42 E CA 59.602 59.267 23.910 -REMARK 42 E CB 29.412 59.267 23.910 -REMARK 42 E N 116.682 59.267 23.910 -REMARK 43 R HN 8.665 57.510 23.910 -REMARK 43 R C 175.365 57.510 23.910 -REMARK 43 R CA 55.504 57.510 23.910 -REMARK 43 R CB 30.668 57.510 23.910 -REMARK 43 R N 116.384 57.510 23.910 -REMARK 44 D HN 7.805 46.393 23.910 -REMARK 44 D C 172.934 46.393 23.910 -REMARK 44 D CA 53.735 46.393 23.910 -REMARK 44 D CB 41.701 46.393 23.910 -REMARK 44 D N 122.932 46.393 23.910 -REMARK 56 E HN 7.508 43.520 23.910 -REMARK 56 E C 173.977 43.520 23.910 -REMARK 56 E CA 55.685 43.520 23.910 -REMARK 56 E CB 28.507 43.520 23.910 -REMARK 56 E N 123.823 43.520 23.910 -REMARK 65 G HN 9.375 71.443 23.910 -REMARK 65 G C 172.684 71.443 23.910 -REMARK 65 G CA 46.115 71.443 23.910 -REMARK 65 G N 116.742 71.443 23.910 -REMARK 75 A C 180.593 67.907 23.910 -REMARK 75 A CA 54.887 67.907 23.910 -REMARK 75 A CB 18.523 67.907 23.910 -REMARK 111 G C 177.493 47.503 23.910 -REMARK 111 G CA 47.987 47.503 23.910 -REMARK 112 T HN 9.173 45.410 23.910 -REMARK 112 T CA 64.408 45.410 23.910 -REMARK 112 T CB 68.638 45.410 23.910 -REMARK 112 T N 117.777 45.410 23.910 -REMARK 230 A HN 7.549 38.823 23.910 -REMARK 230 A C 177.398 38.823 23.910 -REMARK 230 A CA 53.037 38.823 23.910 -REMARK 230 A CB 18.911 38.823 23.910 -REMARK 230 A N 121.574 38.823 23.910 -REMARK 231 F HN 7.853 57.627 23.910 -REMARK 231 F C 175.222 57.627 23.910 -REMARK 231 F CA 58.795 57.627 23.910 -REMARK 231 F CB 42.156 57.627 23.910 -REMARK 231 F N 117.236 57.627 23.910 -REMARK 232 I HN 7.490 70.913 23.910 -REMARK 232 I CA 62.743 70.913 23.910 -REMARK 232 I CB 39.954 70.913 23.910 -REMARK 232 I N 122.473 70.913 23.910 - -DATA SEQUENCE TTLSCKVTSV EAITDTVYRV RIVPDAAFSF RAGQYLMVVM DERDKRPFSM -DATA SEQUENCE ASTPDEKGFI ELHIGASEIN LYAKAVMDRI LKDHQIVVDI PHGEAWLRDD -DATA SEQUENCE EERPMILIAG GTGFSYARSI LLTALARNPN RDITIYWGGR EEQHLYDLCE -DATA SEQUENCE LEALSLKHPG LQVVPVVEQP EAGWRGRTGT VLTAVLQDHG TLAEHDIYIA -DATA SEQUENCE GRFEMAKIAR DLFCSERNAR EDRLFGDAFA FI - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 T C 170.711 - 2 T HN 8.962 - 2 T C 173.725 - 2 T CA 62.179 - 2 T CB 69.602 - 2 T N 124.615 - 3 L HN 9.406 - 3 L C 175.519 - 3 L CA 53.712 - 3 L CB 45.733 - 3 L N 126.837 - 4 S HN 8.672 - 4 S C 174.554 - 4 S CA 58.568 - 4 S CB 63.611 - 4 S N 119.398 - 5 C HN 9.023 - 5 C C 173.666 - 5 C CA 56.650 - 5 C CB 31.730 - 5 C N 121.456 - 6 K HN 7.920 - 6 K C 176.361 - 6 K CA 55.552 - 6 K CB 33.754 - 6 K N 124.277 - 7 V HN 8.180 - 7 V C 176.013 - 7 V CA 62.188 - 7 V CB 31.430 - 7 V N 125.732 - 8 T HN 8.747 - 8 T C 175.302 - 8 T CA 62.573 - 8 T CB 68.875 - 8 T N 121.311 - 9 S HN 7.469 - 9 S C 172.397 - 9 S CA 58.784 - 9 S CB 64.805 - 9 S N 114.586 - 10 V HN 8.370 - 10 V C 174.428 - 10 V CA 62.118 - 10 V CB 34.173 - 10 V N 123.691 - 11 E HN 8.926 - 11 E C 174.550 - 11 E CA 54.253 - 11 E CB 33.890 - 11 E N 126.483 - 12 A HN 9.028 - 12 A C 177.081 - 12 A CA 52.491 - 12 A CB 17.398 - 12 A N 129.323 - 13 I HN 8.932 - 13 I C 177.541 - 13 I CA 64.502 - 13 I CB 38.635 - 13 I N 127.776 - 17 V HN 7.102 - 17 V C 174.197 - 17 V CA 62.293 - 17 V CB 33.116 - 17 V N 122.373 - 18 Y HN 8.920 - 18 Y C 174.307 - 18 Y CA 56.840 - 18 Y CB 41.479 - 18 Y N 125.679 - 19 R HN 9.629 - 19 R C 175.811 - 19 R CA 55.343 - 19 R CB 31.294 - 19 R N 124.002 - 20 V HN 9.858 - 20 V C 174.241 - 20 V CA 60.907 - 20 V CB 35.193 - 20 V N 131.748 - 21 R HN 8.744 - 21 R C 175.242 - 21 R CA 55.433 - 21 R CB 31.696 - 21 R N 126.219 - 22 I HN 9.069 - 22 I C 174.286 - 22 I CA 58.053 - 22 I CB 40.875 - 22 I N 115.923 - 23 V HN 9.341 - 23 V CA 59.606 - 23 V CB 34.212 - 23 V N 122.131 - 24 P C 176.075 - 24 P CA 62.363 - 24 P CB 33.382 - 25 D HN 8.715 - 25 D C 174.861 - 25 D CA 54.785 - 25 D CB 40.480 - 25 D N 121.179 - 26 A HN 7.386 - 26 A C 175.385 - 26 A CA 50.713 - 26 A CB 21.921 - 26 A N 120.427 - 27 A HN 7.974 - 27 A C 176.086 - 27 A CA 53.138 - 27 A CB 19.195 - 27 A N 120.269 - 28 F HN 7.689 - 28 F C 173.412 - 28 F CA 55.217 - 28 F CB 42.454 - 28 F N 114.861 - 29 S HN 8.407 - 29 S C 172.268 - 29 S CA 57.577 - 29 S CB 65.509 - 29 S N 114.151 - 30 F HN 7.798 - 30 F C 171.945 - 30 F CA 56.484 - 30 F CB 42.021 - 30 F N 115.996 - 31 R HN 8.946 - 31 R C 175.783 - 31 R CA 54.142 - 31 R CB 32.498 - 31 R N 118.596 - 32 A HN 9.230 - 32 A C 176.777 - 32 A CA 54.117 - 32 A CB 18.842 - 32 A N 127.788 - 33 G HN 8.936 - 33 G C 177.742 - 33 G CA 45.696 - 33 G N 111.975 - 34 Q HN 8.746 - 34 Q C 174.610 - 34 Q CA 58.540 - 34 Q CB 31.911 - 34 Q N 120.792 - 35 Y HN 9.583 - 35 Y C 173.405 - 35 Y CA 56.078 - 35 Y CB 40.025 - 35 Y N 116.556 - 36 L HN 9.201 - 36 L C 176.006 - 36 L CA 52.181 - 36 L CB 44.723 - 36 L N 117.591 - 37 M HN 9.155 - 37 M C 176.268 - 37 M CA 53.276 - 37 M CB 35.061 - 37 M N 117.111 - 38 V HN 9.779 - 38 V C 175.823 - 38 V CA 63.389 - 38 V CB 31.948 - 38 V N 126.376 - 39 V HN 8.927 - 39 V C 175.650 - 39 V CA 63.045 - 39 V CB 30.148 - 39 V N 131.333 - 40 M HN 8.858 - 40 M C 177.970 - 40 M CA 55.835 - 40 M CB 30.592 - 40 M N 130.545 - 45 K HN 8.161 - 45 K C 175.838 - 45 K CA 54.637 - 45 K CB 34.944 - 45 K N 125.100 - 46 R HN 8.681 - 46 R CA 53.347 - 46 R CB 31.691 - 46 R N 123.605 - 47 P C 174.733 - 47 P CA 62.461 - 47 P CB 33.388 - 48 F HN 8.907 - 48 F CA 58.220 - 48 F CB 43.855 - 48 F N 116.158 - 50 M C 174.355 - 50 M CA 61.036 - 50 M CB 30.790 - 51 A HN 8.622 - 51 A C 177.796 - 51 A CA 51.663 - 51 A CB 19.016 - 51 A N 121.675 - 52 S HN 7.409 - 52 S C 174.260 - 52 S CA 55.661 - 52 S CB 64.049 - 52 S N 106.970 - 53 T HN 8.221 - 53 T CA 59.055 - 53 T CB 69.072 - 53 T N 109.518 - 54 P C 176.699 - 54 P CA 63.735 - 54 P CB 31.071 - 55 D HN 7.430 - 55 D C 175.886 - 55 D CA 55.132 - 55 D CB 40.434 - 55 D N 115.937 - 57 K HN 8.019 - 57 K C 178.045 - 57 K CA 55.383 - 57 K CB 31.951 - 57 K N 123.241 - 58 G HN 9.488 - 58 G C 173.691 - 58 G CA 46.141 - 58 G N 109.318 - 59 F HN 7.238 - 59 F C 172.003 - 59 F CA 56.116 - 59 F CB 39.930 - 59 F N 112.460 - 60 I HN 9.061 - 60 I C 174.351 - 60 I CA 60.782 - 60 I CB 41.141 - 60 I N 116.731 - 61 E HN 8.477 - 61 E C 173.404 - 61 E CA 54.531 - 61 E CB 34.383 - 61 E N 129.036 - 62 L HN 9.604 - 62 L C 175.848 - 62 L CA 53.197 - 62 L CB 44.824 - 62 L N 124.920 - 63 H HN 10.728 - 63 H C 174.710 - 63 H CA 53.474 - 63 H CB 32.785 - 63 H N 125.077 - 64 I HN 9.365 - 64 I C 175.227 - 64 I CA 61.451 - 64 I CB 40.018 - 64 I N 124.300 - 66 A HN 9.111 - 66 A CA 51.599 - 66 A CB 19.947 - 66 A N 129.667 - 67 S C 174.391 - 67 S CA 57.793 - 68 E HN 8.896 - 68 E C 177.251 - 68 E CA 58.752 - 68 E CB 29.309 - 68 E N 118.676 - 69 I HN 7.486 - 69 I C 175.980 - 69 I CA 61.525 - 69 I CB 38.339 - 69 I N 111.916 - 70 N HN 7.773 - 70 N CA 51.177 - 70 N N 124.349 - 76 V HN 6.845 - 76 V C 177.228 - 76 V CA 66.052 - 76 V CB 31.459 - 76 V N 117.982 - 77 M HN 7.606 - 77 M C 178.224 - 77 M CA 55.565 - 77 M CB 28.440 - 77 M N 117.966 - 78 D HN 8.590 - 78 D C 178.572 - 78 D CA 57.557 - 78 D CB 40.233 - 78 D N 119.049 - 79 R HN 7.265 - 79 R C 178.167 - 79 R CA 58.967 - 79 R CB 29.142 - 79 R N 119.643 - 80 I HN 8.027 - 80 I C 177.828 - 80 I CA 66.545 - 80 I CB 37.791 - 80 I N 120.612 - 81 L HN 8.424 - 81 L C 177.838 - 81 L CA 56.974 - 81 L CB 41.568 - 81 L N 117.818 - 82 K HN 7.735 - 82 K C 177.713 - 82 K CA 58.337 - 82 K CB 33.083 - 82 K N 118.024 - 83 D HN 8.243 - 83 D C 177.165 - 83 D CA 55.391 - 83 D CB 41.821 - 83 D N 116.064 - 84 H HN 7.969 - 84 H C 173.441 - 84 H CA 58.170 - 84 H CB 27.346 - 84 H N 113.071 - 85 Q HN 7.286 - 85 Q C 173.715 - 85 Q CA 55.329 - 85 Q CB 31.274 - 85 Q N 116.750 - 86 I HN 8.620 - 86 I C 172.417 - 86 I CA 59.590 - 86 I CB 43.184 - 86 I N 117.811 - 87 V HN 9.149 - 87 V C 175.682 - 87 V CA 61.866 - 87 V CB 32.999 - 87 V N 126.587 - 88 V HN 8.925 - 88 V C 172.902 - 88 V CA 57.400 - 88 V CB 35.212 - 88 V N 117.743 - 89 D HN 9.276 - 89 D C 175.795 - 89 D CA 53.129 - 89 D CB 43.937 - 89 D N 122.381 - 90 I HN 9.209 - 90 I CA 56.382 - 90 I CB 44.222 - 90 I N 125.750 - 91 P C 173.879 - 91 P CA 63.922 - 92 H HN 8.730 - 92 H C 173.632 - 92 H CA 56.147 - 92 H CB 35.421 - 92 H N 117.226 - 93 G HN 8.622 - 93 G C 175.711 - 93 G CA 45.562 - 93 G N 108.561 - 94 E HN 9.386 - 94 E C 176.502 - 94 E CA 54.860 - 94 E CB 30.530 - 94 E N 120.807 - 95 A HN 9.404 - 95 A C 175.177 - 95 A CA 51.346 - 95 A N 130.402 - 96 W HN 6.116 - 96 W C 176.431 - 96 W CA 52.115 - 96 W N 114.330 - 97 L HN 8.016 - 97 L C 175.576 - 97 L CA 55.518 - 97 L CB 43.082 - 97 L N 118.100 - 98 R HN 8.722 - 98 R C 177.489 - 98 R CA 56.475 - 98 R N 130.437 - 99 D HN 8.925 - 99 D C 175.750 - 99 D CA 54.526 - 99 D N 121.358 - 100 D HN 8.441 - 100 D CA 54.811 - 100 D CB 40.859 - 100 D N 118.856 - 101 E HN 8.477 - 101 E C 176.061 - 101 E CA 55.938 - 101 E CB 31.553 - 101 E N 120.513 - 102 E HN 8.709 - 102 E CA 57.182 - 102 E N 122.528 - 104 P C 174.854 - 104 P CA 63.119 - 105 M HN 8.623 - 105 M C 176.753 - 105 M CA 55.300 - 105 M CB 38.689 - 105 M N 118.089 - 106 I HN 9.740 - 106 I C 174.014 - 106 I CA 60.493 - 106 I CB 40.992 - 106 I N 126.793 - 107 L HN 9.472 - 107 L C 175.185 - 107 L CA 52.920 - 107 L CB 43.928 - 107 L N 127.728 - 108 I HN 9.671 - 108 I C 173.257 - 108 I CA 60.691 - 108 I CB 40.463 - 108 I N 124.010 - 109 A HN 9.507 - 109 A C 176.058 - 109 A CA 49.548 - 109 A CB 20.497 - 109 A N 128.528 - 110 G HN 8.839 - 110 G CA 43.745 - 110 G N 110.118 - 118 R C 177.058 - 118 R CA 59.627 - 118 R CB 28.540 - 119 S HN 7.439 - 119 S C 169.905 - 119 S CA 62.616 - 119 S CB 65.331 - 119 S N 112.219 - 120 I HN 7.158 - 120 I C 176.225 - 120 I CA 66.460 - 120 I CB 37.502 - 120 I N 119.456 - 121 L HN 8.867 - 121 L C 177.599 - 121 L CA 58.661 - 121 L CB 42.271 - 121 L N 120.716 - 122 L HN 8.461 - 122 L C 180.581 - 122 L CA 57.605 - 122 L CB 41.196 - 122 L N 115.668 - 123 T HN 7.728 - 123 T C 176.217 - 123 T CA 67.274 - 123 T CB 67.901 - 123 T N 118.594 - 124 A HN 8.857 - 124 A C 181.302 - 124 A CA 55.459 - 124 A CB 18.278 - 124 A N 124.602 - 125 L HN 8.138 - 125 L C 178.462 - 125 L CA 56.247 - 125 L CB 41.265 - 125 L N 117.613 - 126 A HN 7.411 - 126 A C 179.980 - 126 A CA 54.381 - 126 A CB 18.089 - 126 A N 121.035 - 127 R HN 7.322 - 127 R C 177.369 - 127 R CA 57.723 - 127 R CB 30.643 - 127 R N 116.122 - 128 N HN 7.688 - 128 N CA 50.433 - 128 N CB 39.050 - 128 N N 113.260 - 129 P C 177.998 - 129 P CA 64.294 - 129 P CB 32.066 - 130 N HN 7.957 - 130 N C 174.564 - 130 N CA 53.163 - 130 N CB 39.241 - 130 N N 116.559 - 131 R HN 7.306 - 131 R C 174.068 - 131 R CA 56.898 - 131 R CB 30.100 - 131 R N 122.983 - 132 D HN 8.107 - 132 D C 174.428 - 132 D CA 54.196 - 132 D CB 40.830 - 132 D N 125.547 - 133 I HN 8.077 - 133 I C 174.478 - 133 I CA 60.518 - 133 I CB 42.793 - 133 I N 126.162 - 134 T HN 8.647 - 134 T C 173.172 - 134 T CA 61.389 - 134 T CB 70.283 - 134 T N 124.093 - 135 I HN 9.130 - 135 I C 171.902 - 135 I CA 56.982 - 135 I CB 41.018 - 135 I N 125.183 - 136 Y HN 9.565 - 136 Y C 174.499 - 136 Y CA 56.112 - 136 Y CB 40.868 - 136 Y N 128.499 - 137 W HN 8.371 - 137 W C 174.272 - 137 W CA 52.654 - 137 W CB 31.692 - 137 W N 125.123 - 138 G HN 9.530 - 138 G C 172.316 - 138 G CA 44.976 - 138 G N 112.598 - 139 G HN 8.621 - 139 G CA 43.981 - 139 G N 110.834 - 141 E C 176.535 - 141 E CA 53.809 - 141 E CB 33.799 - 142 E HN 9.207 - 142 E C 179.056 - 142 E CA 60.234 - 142 E CB 29.046 - 142 E N 122.942 - 143 Q HN 8.555 - 143 Q C 176.770 - 143 Q CA 57.396 - 143 Q CB 26.983 - 143 Q N 115.263 - 144 H HN 7.531 - 144 H C 176.076 - 144 H CA 58.019 - 144 H CB 31.595 - 144 H N 119.413 - 145 L HN 7.330 - 145 L C 177.250 - 145 L CA 51.770 - 145 L CB 37.383 - 145 L N 120.956 - 146 Y HN 6.468 - 146 Y C 174.700 - 146 Y CA 59.136 - 146 Y CB 38.517 - 146 Y N 117.970 - 147 D HN 6.444 - 147 D C 176.167 - 147 D CA 53.138 - 147 D CB 41.056 - 147 D N 121.677 - 148 L HN 7.525 - 148 L C 178.345 - 148 L CA 58.664 - 148 L CB 40.932 - 148 L N 121.302 - 149 C HN 8.771 - 149 C C 177.849 - 149 C CA 62.559 - 149 C CB 26.511 - 149 C N 117.156 - 150 E HN 7.932 - 150 E C 179.042 - 150 E CA 59.473 - 150 E CB 29.264 - 150 E N 122.897 - 151 L HN 7.583 - 151 L C 178.719 - 151 L CA 57.768 - 151 L CB 41.967 - 151 L N 119.084 - 152 E HN 8.685 - 152 E C 179.962 - 152 E CA 59.715 - 152 E CB 29.137 - 152 E N 119.592 - 153 A HN 7.890 - 153 A C 181.468 - 153 A CA 55.400 - 153 A CB 17.788 - 153 A N 122.779 - 154 L HN 8.214 - 154 L C 179.746 - 154 L CA 57.981 - 154 L CB 42.271 - 154 L N 120.596 - 155 S HN 8.223 - 155 S C 174.901 - 155 S CA 61.794 - 155 S CB 63.261 - 155 S N 115.485 - 156 L HN 7.363 - 156 L C 178.446 - 156 L CA 56.865 - 156 L CB 41.541 - 156 L N 119.199 - 157 K HN 7.338 - 157 K C 175.512 - 157 K CA 56.581 - 157 K CB 34.350 - 157 K N 116.824 - 158 H HN 7.578 - 158 H CA 53.656 - 158 H CB 29.556 - 158 H N 120.233 - 159 P C 177.382 - 159 P CA 64.826 - 159 P CB 32.051 - 160 G HN 8.780 - 160 G C 173.804 - 160 G CA 45.076 - 160 G N 108.881 - 161 L HN 7.565 - 161 L C 175.365 - 161 L CA 54.196 - 161 L CB 43.329 - 161 L N 123.921 - 162 Q HN 9.172 - 162 Q C 173.781 - 162 Q CA 54.576 - 162 Q CB 31.646 - 162 Q N 127.261 - 163 V HN 8.857 - 163 V C 175.250 - 163 V CA 61.231 - 163 V CB 33.277 - 163 V N 125.337 - 164 V HN 9.387 - 164 V CA 59.593 - 164 V CB 32.258 - 164 V N 130.180 - 165 P C 176.442 - 165 P CB 33.133 - 166 V HN 9.307 - 166 V C 174.137 - 166 V CA 61.225 - 166 V CB 34.283 - 166 V N 124.987 - 167 V HN 7.926 - 167 V C 175.903 - 167 V CA 58.885 - 167 V CB 35.332 - 167 V N 122.301 - 168 E HN 8.047 - 168 E C 177.462 - 168 E CA 59.839 - 168 E CB 31.254 - 168 E N 124.790 - 169 Q HN 8.030 - 169 Q CA 52.581 - 169 Q CB 28.422 - 169 Q N 117.222 - 170 P C 177.078 - 170 P CA 62.735 - 170 P CB 32.523 - 171 E HN 8.927 - 171 E C 177.442 - 171 E CA 55.046 - 171 E CB 30.737 - 171 E N 121.679 - 172 A HN 8.737 - 172 A C 179.187 - 172 A CA 54.463 - 172 A CB 18.143 - 172 A N 124.118 - 173 G HN 8.734 - 173 G C 174.497 - 173 G CA 45.249 - 173 G N 108.835 - 174 W HN 7.604 - 174 W C 177.558 - 174 W CA 57.624 - 174 W CB 31.151 - 174 W N 122.370 - 175 R HN 8.195 - 175 R CA 55.306 - 175 R CB 29.767 - 175 R N 126.731 - 176 G C 173.084 - 176 G CA 44.023 - 177 R HN 8.819 - 177 R C 177.804 - 177 R CA 54.287 - 177 R CB 30.483 - 177 R N 118.939 - 178 T HN 9.055 - 178 T C 174.088 - 178 T CA 61.084 - 178 T CB 71.529 - 178 T N 118.109 - 179 G HN 8.112 - 179 G C 172.968 - 179 G CA 43.892 - 179 G N 112.160 - 180 T HN 8.423 - 180 T C 177.054 - 180 T CA 60.606 - 180 T CB 71.314 - 180 T N 110.596 - 181 V HN 8.551 - 181 V C 175.283 - 181 V CA 65.081 - 181 V CB 32.622 - 181 V N 119.805 - 182 L HN 7.403 - 182 L C 178.422 - 182 L CA 57.693 - 182 L CB 40.232 - 182 L N 116.181 - 183 T HN 7.489 - 183 T C 176.164 - 183 T CA 66.093 - 183 T CB 68.696 - 183 T N 113.368 - 184 A HN 7.068 - 184 A C 178.088 - 184 A CA 55.213 - 184 A CB 18.433 - 184 A N 123.358 - 185 V HN 7.027 - 185 V C 178.471 - 185 V CA 66.100 - 185 V CB 31.227 - 185 V N 116.879 - 186 L HN 7.688 - 186 L C 179.423 - 186 L CA 57.631 - 186 L CB 41.461 - 186 L N 117.233 - 187 Q HN 7.935 - 187 Q C 177.446 - 187 Q CA 57.799 - 187 Q CB 28.475 - 187 Q N 117.759 - 188 D HN 7.453 - 188 D C 176.313 - 188 D CA 55.812 - 188 D CB 41.949 - 188 D N 118.169 - 189 H HN 7.374 - 189 H CA 55.670 - 189 H CB 32.595 - 189 H N 117.246 - 190 G C 174.077 - 190 G CA 46.074 - 191 T HN 7.784 - 191 T C 172.876 - 191 T CA 59.526 - 191 T CB 69.646 - 191 T N 112.168 - 192 L HN 9.347 - 192 L C 177.169 - 192 L CA 54.331 - 192 L CB 42.522 - 192 L N 127.682 - 193 A HN 7.991 - 193 A C 178.658 - 193 A CA 55.972 - 193 A CB 20.233 - 193 A N 124.316 - 194 E HN 9.009 - 194 E C 175.579 - 194 E CA 55.767 - 194 E CB 29.148 - 194 E N 115.100 - 195 H HN 7.109 - 195 H C 176.986 - 195 H CA 57.978 - 195 H CB 33.536 - 195 H N 116.020 - 196 D HN 8.887 - 196 D C 175.364 - 196 D CA 54.005 - 196 D CB 42.100 - 196 D N 123.181 - 197 I HN 8.521 - 197 I C 172.854 - 197 I CA 60.464 - 197 I CB 40.872 - 197 I N 123.386 - 198 Y HN 9.082 - 198 Y C 175.890 - 198 Y CA 56.644 - 198 Y CB 39.928 - 198 Y N 127.014 - 199 I HN 9.317 - 199 I C 174.396 - 199 I CA 59.673 - 199 I CB 42.550 - 199 I N 122.492 - 200 A HN 9.008 - 200 A C 174.649 - 200 A CA 51.868 - 200 A CB 25.099 - 200 A N 129.702 - 201 G HN 7.757 - 201 G CA 43.908 - 201 G N 107.288 - 204 E C 178.342 - 204 E CA 59.899 - 204 E CB 28.930 - 205 M HN 6.511 - 205 M C 176.475 - 205 M CA 58.315 - 205 M CB 31.750 - 205 M N 116.546 - 206 A HN 7.103 - 206 A C 177.937 - 206 A CA 55.281 - 206 A CB 18.132 - 206 A N 121.174 - 207 K HN 7.940 - 207 K C 178.883 - 207 K CA 60.333 - 207 K CB 32.382 - 207 K N 118.238 - 208 I HN 7.602 - 208 I C 177.475 - 208 I CA 64.263 - 208 I CB 38.018 - 208 I N 120.009 - 209 A HN 8.179 - 209 A C 177.703 - 209 A CA 54.755 - 209 A CB 18.452 - 209 A N 121.472 - 210 R HN 8.033 - 210 R C 177.345 - 210 R CA 59.917 - 210 R CB 29.601 - 210 R N 116.653 - 211 D HN 7.395 - 211 D C 179.048 - 211 D CA 57.526 - 211 D CB 40.504 - 211 D N 118.103 - 212 L HN 8.783 - 212 L C 179.742 - 212 L CA 57.865 - 212 L CB 43.031 - 212 L N 120.804 - 213 F HN 9.526 - 213 F C 179.908 - 213 F CA 57.158 - 213 F CB 35.418 - 213 F N 117.554 - 214 C HN 8.073 - 214 C C 176.029 - 214 C CA 63.009 - 214 C CB 27.651 - 214 C N 117.325 - 215 S HN 7.930 - 215 S C 176.462 - 215 S CA 61.190 - 215 S CB 64.038 - 215 S N 113.478 - 216 E HN 8.424 - 216 E C 178.836 - 216 E CA 56.928 - 216 E CB 30.677 - 216 E N 117.432 - 217 R HN 7.063 - 217 R C 175.004 - 217 R CA 52.994 - 217 R CB 31.459 - 217 R N 115.822 - 218 N HN 8.105 - 218 N C 173.569 - 218 N CA 54.965 - 218 N CB 37.739 - 218 N N 114.642 - 219 A HN 7.909 - 219 A C 176.842 - 219 A CA 52.567 - 219 A CB 18.766 - 219 A N 118.513 - 220 R HN 9.276 - 220 R C 178.059 - 220 R CA 55.038 - 220 R CB 29.900 - 220 R N 122.546 - 221 E HN 9.194 - 221 E C 176.759 - 221 E CA 59.562 - 221 E CB 29.144 - 221 E N 127.861 - 222 D HN 8.574 - 222 D C 175.111 - 222 D CA 54.250 - 222 D CB 39.225 - 222 D N 112.593 - 223 R HN 7.025 - 223 R C 171.461 - 223 R CA 52.032 - 223 R CB 26.559 - 223 R N 118.002 - 224 L HN 5.963 - 224 L C 174.384 - 224 L CA 53.603 - 224 L CB 42.492 - 224 L N 122.833 - 225 F HN 9.459 - 225 F C 174.738 - 225 F CA 55.926 - 225 F CB 42.542 - 225 F N 126.099 - 226 G HN 8.653 - 226 G C 174.875 - 226 G CA 46.539 - 226 G N 108.382 - 227 D HN 10.010 - 227 D C 177.410 - 227 D CA 58.547 - 227 D CB 40.736 - 227 D N 129.030 - 228 A HN 8.497 - 228 A C 178.816 - 228 A CA 54.059 - 228 A CB 19.725 - 228 A N 118.404 - 229 F HN 6.532 - 229 F C 175.827 - 229 F CA 57.956 - 229 F CB 37.055 - 229 F N 111.882 - -S2 -1 0.570507905395 T -2 0.590043241773 T -3 0.607976389056 L -4 0.648424104452 S -5 0.679292260826 C -6 0.688260117401 K -7 0.695415136722 V -8 0.712962028622 T -9 0.782089279531 S -10 0.813801712891 V -11 0.834494987796 E -12 0.840951034229 A -13 0.859578254488 I -17 0.816390868271 V -18 0.833801383179 Y -19 0.84583711639 R -20 0.875372468201 V -21 0.87105965467 R -22 0.876563503155 I -23 0.850690731548 V -24 0.846055811243 P -25 0.832673800292 D -26 0.852770570401 A -27 0.852660370143 A -28 0.874728629163 F -29 0.87101693712 S -30 0.880078124516 F -31 0.866955608108 R -32 0.867034163371 A -33 0.873492378951 G -34 0.890260216719 Q -35 0.90224810198 Y -36 0.897499904173 L -37 0.870634761955 M -38 0.838237429386 V -39 0.814673126241 V -40 0.811780881266 M -45 0.806968889858 K -46 0.812938570498 R -47 0.837590874357 P -48 0.870338304793 F -50 0.89085550881 M -51 0.839488552568 A -52 0.799755186735 S -53 0.769662918434 T -54 0.787337849231 P -55 0.812596390033 D -57 0.830469636944 K -58 0.839731840691 G -59 0.876731341018 F -60 0.890125986608 I -61 0.901839972171 E -62 0.895878075549 L -63 0.884013264658 H -64 0.846735300377 I -66 0.793786991414 A -67 0.784002344415 S -68 0.788259826791 E -69 0.77215758561 I -70 0.776594127464 N -76 0.89515072277 V -77 0.903337203291 M -78 0.914570408059 D -79 0.905624194522 R -80 0.888201325416 I -81 0.867552351399 L -82 0.865879300135 K -83 0.876253224834 D -84 0.89110733414 H -85 0.891238872077 Q -86 0.899028758556 I -87 0.897808593614 V -88 0.915559974097 V -89 0.914631217885 D -90 0.921252810199 I -91 0.899893541822 P -92 0.8681026485 H -93 0.839025961676 G -94 0.845380093299 E -95 0.866588872285 A -96 0.883998955403 W -97 0.846789025749 L -98 0.818099947759 R -99 0.765344879047 D -100 0.744407782121 D -101 0.729931312162 E -102 0.770117026847 E -104 0.859924498181 P -105 0.87439752923 M -106 0.890514433378 I -107 0.900563538409 L -108 0.903904509638 I -109 0.899605752809 A -110 0.886932667149 G -118 0.919641918351 R -119 0.923928711772 S -120 0.914019628774 I -121 0.908067121289 L -122 0.908848235916 L -123 0.911468424364 T -124 0.900466331157 A -125 0.874317861257 L -126 0.85729239799 A -127 0.829923312982 R -128 0.786933819166 N -129 0.749685928066 P -130 0.741311646039 N -131 0.779447659919 R -132 0.815477294921 D -133 0.861373061006 I -134 0.882070486638 T -135 0.914445401354 I -136 0.913894910851 Y -137 0.911482923864 W -138 0.894328650523 G -139 0.887163122784 G -141 0.894217629194 E -142 0.901134901524 E -143 0.897525864148 Q -144 0.899898024031 H -145 0.893978133561 L -146 0.882969206254 Y -147 0.882330618477 D -148 0.8912088029 L -149 0.907955492906 C -150 0.912383656145 E -151 0.913081611991 L -152 0.913088187568 E -153 0.902506368594 A -154 0.877883859238 L -155 0.844657454156 S -156 0.803835330503 L -157 0.740680906822 K -158 0.651285437827 H -159 0.635958586448 P -160 0.676088980481 G -161 0.782339258977 L -162 0.832679186757 Q -163 0.832565643942 V -164 0.834125232919 V -165 0.845653829316 P -166 0.8761924545 V -167 0.885929799015 V -168 0.8700749935 E -169 0.820061007173 Q -170 0.781378217611 P -171 0.759378798534 E -172 0.747238284708 A -173 0.722790447953 G -174 0.713372464585 W -175 0.732712228875 R -176 0.77184840407 G -177 0.803835670629 R -178 0.81854604995 T -179 0.828426321602 G -180 0.840925334324 T -181 0.862337239281 V -182 0.885211690107 L -183 0.900245078838 T -184 0.902169922565 A -185 0.899598947729 V -186 0.894733687531 L -187 0.88542834621 Q -188 0.872204945906 D -189 0.847345873677 H -190 0.82030029975 G -191 0.814178928325 T -192 0.800942692451 L -193 0.829774074558 A -194 0.840620052834 E -195 0.882063691052 H -196 0.865310444485 D -197 0.865988534456 I -198 0.864623163896 Y -199 0.89356170564 I -200 0.912012815417 A -201 0.9212793521 G -204 0.915736329843 E -205 0.906426828782 M -206 0.897604142158 A -207 0.884601477462 K -208 0.873143766204 I -209 0.879566954927 A -210 0.896178790832 R -211 0.920996521951 D -212 0.92269419249 L -213 0.919084505548 F -214 0.901614802123 C -215 0.890649008501 S -216 0.880490864789 E -217 0.874434854987 R -218 0.857103333145 N -219 0.847447790323 A -220 0.842089515807 R -221 0.869566884509 E -222 0.893029469968 D -223 0.924491848469 R -224 0.913776638295 L -225 0.914635542111 F -226 0.904893424421 G -227 0.91380725038 D -228 0.87845379814 A -229 0.86510831947 F - -pH -5.00 diff --git a/train_model/shifts/7165.tab b/train_model/shifts/7165.tab deleted file mode 100644 index c78cd3e..0000000 --- a/train_model/shifts/7165.tab +++ /dev/null @@ -1,714 +0,0 @@ -REMARK 1 M HA 4.476 17.467 8.680 -REMARK 1 M C 172.579 17.467 8.680 -REMARK 1 M CA 55.181 17.467 8.680 -REMARK 1 M CB 32.898 17.467 8.680 -REMARK 1 M CG 30.456 17.467 8.680 -REMARK 27 D HN 8.508 15.730 8.680 -REMARK 27 D HA 4.560 15.730 8.680 -REMARK 27 D C 175.094 15.730 8.680 -REMARK 27 D CA 53.692 15.730 8.680 -REMARK 27 D CB 40.773 15.730 8.680 -REMARK 27 D N 124.732 15.730 8.680 -REMARK 58 D HN 9.336 15.247 8.680 -REMARK 58 D HA 4.128 15.247 8.680 -REMARK 58 D C 174.630 15.247 8.680 -REMARK 58 D CA 56.279 15.247 8.680 -REMARK 58 D CB 39.072 15.247 8.680 -REMARK 58 D N 128.116 15.247 8.680 -REMARK 59 D HN 8.358 15.477 8.680 -REMARK 59 D HA 4.307 15.477 8.680 -REMARK 59 D C 174.972 15.477 8.680 -REMARK 59 D CA 55.207 15.477 8.680 -REMARK 59 D CB 40.745 15.477 8.680 -REMARK 59 D N 114.295 15.477 8.680 -REMARK 76 L HN 7.949 15.193 8.680 -REMARK 76 L HA 4.241 15.193 8.680 -REMARK 76 L C 178.042 15.193 8.680 -REMARK 76 L CA 55.953 15.193 8.680 -REMARK 76 L CB 41.550 15.193 8.680 -REMARK 76 L CG 27.664 15.193 8.680 -REMARK 76 L N 118.385 15.193 8.680 -REMARK 99 G HN 8.351 15.023 8.680 -REMARK 99 G C 174.241 15.023 8.680 -REMARK 99 G CA 45.304 15.023 8.680 -REMARK 99 G N 109.312 15.023 8.680 - -DATA SEQUENCE MVNVKVEFLG GLDAIFGKQR VHKIKMDKED PVTVGDLIDH IVSTMINNPN -DATA SEQUENCE DVSIFIEDDS IRPGIITLIN DTDWELEGEK DYILEDGDII SFTSTLHGGL -DATA SEQUENCE EHHHHHH - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 V HN 8.366 - 2 V HA 4.604 - 2 V C 172.539 - 2 V CA 61.055 - 2 V CB 35.672 - 2 V N 120.545 - 3 N HN 8.815 - 3 N HA 5.457 - 3 N C 174.303 - 3 N CA 52.564 - 3 N CB 40.267 - 3 N N 124.862 - 4 V HN 8.883 - 4 V HA 4.901 - 4 V C 174.225 - 4 V CA 59.004 - 4 V CB 35.432 - 4 V N 116.487 - 5 K HN 8.536 - 5 K HA 5.128 - 5 K C 174.059 - 5 K CA 55.078 - 5 K CB 35.387 - 5 K CG 25.997 - 5 K N 124.235 - 6 V HN 8.869 - 6 V HA 5.348 - 6 V C 174.121 - 6 V CA 58.916 - 6 V CB 34.575 - 6 V N 121.990 - 7 E HN 8.237 - 7 E HA 5.369 - 7 E C 174.536 - 7 E CA 53.233 - 7 E CB 33.127 - 7 E CG 36.557 - 7 E N 122.920 - 8 F HN 9.243 - 8 F HA 5.464 - 8 F C 174.944 - 8 F CA 56.250 - 8 F CB 40.151 - 8 F N 122.590 - 9 L HN 9.467 - 9 L HA 5.004 - 9 L C 179.684 - 9 L CA 54.178 - 9 L CB 44.104 - 9 L CG 27.836 - 9 L N 123.991 - 10 G HN 9.230 - 10 G HA2 4.474 - 10 G HA3 3.885 - 10 G C 174.235 - 10 G CA 46.378 - 10 G N 110.122 - 11 G HN 8.752 - 11 G HA2 4.495 - 11 G HA3 3.704 - 11 G C 176.373 - 11 G CA 44.372 - 11 G N 106.553 - 12 L HN 7.137 - 12 L HA 4.083 - 12 L C 175.757 - 12 L CA 56.045 - 12 L CB 43.916 - 12 L CG 27.307 - 12 L N 122.128 - 13 D HN 8.382 - 13 D HA 4.061 - 13 D C 177.439 - 13 D CA 56.728 - 13 D CB 40.321 - 13 D N 115.126 - 14 A HN 7.330 - 14 A HA 3.857 - 14 A C 179.351 - 14 A CA 55.376 - 14 A CB 19.376 - 14 A N 122.879 - 15 I HN 6.971 - 15 I HA 4.192 - 15 I C 174.604 - 15 I CA 61.530 - 15 I CB 37.763 - 15 I N 108.984 - 16 F HN 7.234 - 16 F HA 4.717 - 16 F C 176.699 - 16 F CA 56.768 - 16 F CB 39.741 - 16 F N 122.228 - 17 G HN 8.102 - 17 G HA2 3.980 - 17 G HA3 3.762 - 17 G C 174.876 - 17 G CA 46.766 - 17 G N 107.803 - 18 K HN 7.967 - 18 K HA 3.888 - 18 K C 175.011 - 18 K CA 57.071 - 18 K CB 29.146 - 18 K CG 25.350 - 18 K N 112.774 - 19 Q HN 7.074 - 19 Q HA 4.638 - 19 Q C 175.128 - 19 Q CA 54.393 - 19 Q CB 30.452 - 19 Q CG 32.698 - 19 Q N 118.576 - 20 R HN 8.691 - 20 R HA 4.529 - 20 R C 175.764 - 20 R CA 59.703 - 20 R CB 32.117 - 20 R CG 28.453 - 20 R N 126.789 - 21 V HN 7.947 - 21 V HA 4.919 - 21 V C 175.725 - 21 V CA 61.729 - 21 V CB 33.520 - 21 V N 115.670 - 22 H HN 9.461 - 22 H HA 4.621 - 22 H C 174.019 - 22 H CA 54.915 - 22 H CB 34.553 - 22 H N 128.009 - 23 K HN 8.869 - 23 K HA 4.684 - 23 K C 175.748 - 23 K CA 56.062 - 23 K CB 32.165 - 23 K CG 25.498 - 23 K N 124.353 - 24 I HN 8.778 - 24 I HA 4.268 - 24 I CA 60.190 - 24 I CB 40.707 - 24 I N 126.156 - 25 K HN 8.383 - 25 K HA 4.795 - 25 K C 175.888 - 25 K CA 54.825 - 25 K CB 33.413 - 25 K CG 24.221 - 25 K N 128.544 - 26 M HN 8.811 - 26 M HA 4.498 - 26 M C 174.966 - 26 M CA 53.430 - 26 M CB 32.142 - 26 M CG 31.368 - 26 M N 124.514 - 28 K HN 7.265 - 28 K HA 4.186 - 28 K C 173.972 - 28 K CA 55.712 - 28 K CB 33.964 - 28 K CG 24.228 - 28 K N 121.450 - 29 E HN 8.335 - 29 E HA 4.029 - 29 E C 175.113 - 29 E CA 56.332 - 29 E CB 30.024 - 29 E CG 36.208 - 29 E N 122.666 - 30 D HN 8.195 - 30 D HA 4.373 - 30 D C 174.697 - 30 D CA 53.837 - 30 D CB 40.172 - 30 D N 120.860 - 31 P HA 4.443 - 31 P C 174.585 - 31 P CA 62.037 - 31 P CB 34.877 - 31 P CG 24.556 - 32 V HN 9.372 - 32 V HA 4.380 - 32 V C 175.282 - 32 V CA 61.364 - 32 V CB 32.333 - 32 V N 126.222 - 33 T HN 9.099 - 33 T HA 5.630 - 33 T C 177.761 - 33 T CA 59.897 - 33 T CB 72.406 - 33 T N 116.392 - 34 V HN 8.692 - 34 V HA 3.907 - 34 V C 178.296 - 34 V CA 66.809 - 34 V CB 31.229 - 34 V N 120.709 - 35 G HN 9.430 - 35 G HA2 4.218 - 35 G HA3 3.789 - 35 G C 175.765 - 35 G CA 47.919 - 35 G N 110.148 - 36 D HN 7.935 - 36 D HA 4.398 - 36 D C 179.405 - 36 D CA 57.700 - 36 D CB 40.836 - 36 D N 122.738 - 37 L HN 8.226 - 37 L HA 4.226 - 37 L C 177.916 - 37 L CA 58.030 - 37 L CB 42.039 - 37 L N 124.080 - 38 I HN 9.094 - 38 I HA 3.591 - 38 I C 177.128 - 38 I CA 66.953 - 38 I CB 38.041 - 38 I N 121.147 - 39 D HN 7.944 - 39 D HA 4.414 - 39 D C 179.192 - 39 D CA 57.684 - 39 D CB 40.448 - 39 D N 118.721 - 40 H HN 8.133 - 40 H HA 4.265 - 40 H C 178.372 - 40 H CA 60.533 - 40 H CB 31.213 - 40 H N 121.550 - 41 I HN 8.974 - 41 I HA 3.585 - 41 I C 178.412 - 41 I CA 65.521 - 41 I CB 38.676 - 41 I N 123.134 - 42 V HN 8.652 - 42 V HA 3.514 - 42 V C 177.740 - 42 V CA 66.357 - 42 V CB 32.054 - 42 V N 118.100 - 43 S HN 8.044 - 43 S HA 4.284 - 43 S C 176.235 - 43 S CA 60.838 - 43 S CB 64.093 - 43 S N 111.310 - 44 T HN 7.719 - 44 T HA 4.640 - 44 T C 176.014 - 44 T CA 63.020 - 44 T CB 71.299 - 44 T N 108.632 - 45 M HN 7.970 - 45 M HA 4.545 - 45 M C 175.233 - 45 M CA 57.021 - 45 M CB 34.888 - 45 M CG 31.343 - 45 M N 118.604 - 46 I HN 7.224 - 46 I HA 3.873 - 46 I C 175.718 - 46 I CA 61.537 - 46 I CB 37.186 - 46 I N 119.482 - 47 N HN 8.465 - 47 N HA 4.367 - 47 N C 174.669 - 47 N CA 55.644 - 47 N CB 39.349 - 47 N N 125.831 - 48 N HN 7.909 - 48 N HA 5.086 - 48 N C 174.160 - 48 N CA 49.442 - 48 N CB 39.106 - 48 N N 117.704 - 49 P HA 4.262 - 49 P C 179.059 - 49 P CA 64.712 - 49 P CB 32.138 - 49 P CG 27.234 - 50 N HN 8.195 - 50 N HA 4.455 - 50 N C 176.229 - 50 N CA 55.265 - 50 N CB 38.093 - 50 N N 115.499 - 51 D HN 8.118 - 51 D HA 4.548 - 51 D C 177.533 - 51 D CA 55.367 - 51 D CB 41.005 - 51 D N 118.400 - 52 V HN 7.216 - 52 V HA 3.475 - 52 V C 177.458 - 52 V CA 67.422 - 52 V CB 31.690 - 52 V N 120.361 - 53 S HN 7.701 - 53 S HA 4.680 - 53 S C 175.103 - 53 S CA 59.815 - 53 S CB 63.103 - 53 S N 111.026 - 54 I HN 7.501 - 54 I HA 3.765 - 54 I C 174.518 - 54 I CA 63.062 - 54 I CB 37.043 - 54 I N 121.949 - 55 F HN 7.303 - 55 F HA 4.664 - 55 F C 174.031 - 55 F CA 58.022 - 55 F CB 43.507 - 55 F N 118.624 - 56 I HN 8.149 - 56 I HA 4.636 - 56 I C 175.721 - 56 I CA 57.387 - 56 I CB 40.270 - 56 I N 114.609 - 57 E HN 8.525 - 57 E HA 4.360 - 57 E C 175.283 - 57 E CA 55.764 - 57 E CB 33.720 - 57 E CG 36.670 - 57 E N 124.071 - 60 S HN 7.727 - 60 S HA 4.604 - 60 S C 173.008 - 60 S CA 55.977 - 60 S CB 64.737 - 60 S N 113.433 - 61 I HN 8.095 - 61 I HA 3.821 - 61 I C 177.481 - 61 I CA 59.591 - 61 I CB 36.082 - 61 I N 121.433 - 62 R HN 8.185 - 62 R HA 4.123 - 62 R C 173.086 - 62 R CA 55.333 - 62 R CB 30.483 - 62 R N 131.065 - 63 P HA 4.403 - 63 P C 177.107 - 63 P CA 64.121 - 63 P CB 31.677 - 63 P CG 27.885 - 64 G HN 8.707 - 64 G HA2 4.397 - 64 G HA3 3.500 - 64 G C 174.684 - 64 G CA 44.540 - 64 G N 112.567 - 65 I HN 7.986 - 65 I HA 4.803 - 65 I C 175.834 - 65 I CA 60.784 - 65 I CB 37.399 - 65 I N 122.931 - 66 I HN 9.016 - 66 I HA 4.285 - 66 I C 176.093 - 66 I CA 60.232 - 66 I CB 39.383 - 66 I N 130.976 - 67 T HN 8.329 - 67 T HA 4.708 - 67 T C 173.641 - 67 T CA 62.619 - 67 T CB 68.083 - 67 T N 128.996 - 68 L HN 8.671 - 68 L HA 4.890 - 68 L C 175.645 - 68 L CA 52.295 - 68 L CB 44.878 - 68 L N 125.731 - 69 I HN 8.963 - 69 I HA 4.202 - 69 I C 176.267 - 69 I CA 59.882 - 69 I CB 39.689 - 69 I N 120.419 - 70 N HN 9.781 - 70 N HA 4.224 - 70 N C 175.291 - 70 N CA 55.177 - 70 N CB 37.341 - 70 N N 128.517 - 71 D HN 8.765 - 71 D HA 4.099 - 71 D C 174.560 - 71 D CA 57.006 - 71 D CB 40.642 - 71 D N 109.994 - 72 T HN 7.811 - 72 T HA 4.405 - 72 T C 173.103 - 72 T CA 61.872 - 72 T CB 70.760 - 72 T N 117.287 - 73 D HN 8.796 - 73 D HA 4.452 - 73 D C 179.037 - 73 D CA 55.865 - 73 D CB 41.891 - 73 D N 128.132 - 74 W HN 8.648 - 74 W HA 4.207 - 74 W C 177.752 - 74 W CA 59.465 - 74 W CB 27.713 - 74 W N 126.339 - 75 E HN 9.349 - 75 E HA 3.760 - 75 E C 179.334 - 75 E CA 59.537 - 75 E CB 29.275 - 75 E CG 36.942 - 75 E N 126.101 - 77 E HN 7.098 - 77 E HA 4.912 - 77 E C 176.188 - 77 E CA 54.669 - 77 E CB 31.535 - 77 E CG 33.360 - 77 E N 115.273 - 78 G HN 7.296 - 78 G HA2 4.200 - 78 G HA3 3.581 - 78 G C 174.327 - 78 G CA 45.218 - 78 G N 105.724 - 79 E HN 8.233 - 79 E HA 2.477 - 79 E C 175.857 - 79 E CA 57.948 - 79 E CB 27.404 - 79 E CG 35.213 - 79 E N 120.411 - 80 K HN 7.987 - 80 K HA 3.887 - 80 K C 176.551 - 80 K CA 59.736 - 80 K CB 32.629 - 80 K CG 27.102 - 80 K N 119.832 - 81 D HN 7.865 - 81 D HA 4.599 - 81 D C 176.346 - 81 D CA 54.738 - 81 D CB 41.361 - 81 D N 115.377 - 82 Y HN 7.321 - 82 Y HA 4.061 - 82 Y C 174.031 - 82 Y CA 60.222 - 82 Y CB 37.093 - 82 Y N 122.509 - 83 I HN 7.192 - 83 I HA 3.765 - 83 I C 174.031 - 83 I CA 61.516 - 83 I CB 38.294 - 83 I N 129.107 - 84 L HN 8.543 - 84 L HA 4.168 - 84 L C 176.038 - 84 L CA 55.328 - 84 L CB 43.754 - 84 L CG 27.318 - 84 L N 124.511 - 85 E HN 8.586 - 85 E HA 4.445 - 85 E C 175.350 - 85 E CA 53.755 - 85 E CB 32.322 - 85 E CG 36.213 - 85 E N 120.376 - 86 D HN 8.610 - 86 D HA 4.554 - 86 D C 178.295 - 86 D CA 56.242 - 86 D CB 41.892 - 86 D N 120.743 - 87 G HN 9.173 - 87 G HA2 4.315 - 87 G HA3 3.595 - 87 G C 174.781 - 87 G CA 44.939 - 87 G N 113.593 - 88 D HN 8.175 - 88 D HA 4.791 - 88 D C 174.626 - 88 D CA 55.887 - 88 D CB 42.207 - 88 D N 122.558 - 89 I HN 8.116 - 89 I HA 4.934 - 89 I C 175.163 - 89 I CA 59.895 - 89 I CB 40.125 - 89 I N 118.178 - 90 I HN 9.001 - 90 I HA 4.846 - 90 I C 173.964 - 90 I CA 58.676 - 90 I CB 38.939 - 90 I N 131.063 - 91 S HN 8.801 - 91 S HA 5.171 - 91 S C 172.053 - 91 S CA 55.143 - 91 S CB 65.791 - 91 S N 119.771 - 92 F HN 8.797 - 92 F HA 5.287 - 92 F C 174.770 - 92 F CA 55.854 - 92 F CB 42.144 - 92 F N 122.061 - 93 T HN 9.227 - 93 T HA 4.622 - 93 T C 174.473 - 93 T CA 61.330 - 93 T CB 70.653 - 93 T N 119.098 - 94 S HN 7.947 - 94 S HA 4.744 - 94 S C 174.809 - 94 S CA 58.273 - 94 S CB 63.656 - 94 S N 120.173 - 95 T HN 8.106 - 95 T HA 4.589 - 95 T C 174.648 - 95 T CA 61.787 - 95 T CB 70.100 - 95 T N 116.723 - 96 L HN 8.240 - 96 L HA 4.318 - 96 L C 177.300 - 96 L CA 55.379 - 96 L CB 42.308 - 96 L CG 27.070 - 96 L N 123.204 - 97 H HN 8.417 - 97 H HA 4.628 - 97 H C 175.741 - 97 H CA 56.359 - 97 H CB 30.432 - 97 H N 120.254 - 98 G HN 8.362 - 98 G HA2 3.927 - 98 G HA3 3.927 - 98 G CA 45.570 - 98 G N 110.139 - -S2 -2 0.873870902087 V -3 0.880601577534 N -4 0.903171503147 V -5 0.912698683921 K -6 0.920396321143 V -7 0.91011730786 E -8 0.884481244028 F -9 0.854620479401 L -10 0.821747115714 G -11 0.828963328964 G -12 0.846480549249 L -13 0.8788140784 D -14 0.861744041886 A -15 0.82160438268 I -16 0.788343687734 F -17 0.784982366594 G -18 0.810588781947 K -19 0.83329820851 Q -20 0.837695050528 R -21 0.819665564505 V -22 0.786280289585 H -23 0.772775797831 K -24 0.772920300797 I -25 0.793571315172 K -26 0.803485360091 M -28 0.801315734919 K -29 0.807121133651 E -30 0.835280608068 D -31 0.857346138873 P -32 0.880212645327 V -33 0.891214879519 T -34 0.896020089133 V -35 0.890745053541 G -36 0.89241494278 D -37 0.890874128742 L -38 0.908000408995 I -39 0.919631021938 D -40 0.929356043798 H -41 0.91988486347 I -42 0.899906790672 V -43 0.860437228362 S -44 0.808728100152 T -45 0.769693351148 M -46 0.757770413859 I -47 0.770657304102 N -48 0.78646265992 N -49 0.803400503148 P -50 0.830655290941 N -51 0.85792599226 D -52 0.872903810191 V -53 0.852676723063 S -54 0.84682285931 I -55 0.83276346354 F -56 0.830647646381 I -57 0.779547261864 E -60 0.820181356801 S -61 0.800783853256 I -62 0.777443900285 R -63 0.757562696682 P -64 0.771930032227 G -65 0.791671437305 I -66 0.821141444226 I -67 0.836336059191 T -68 0.846483148455 L -69 0.850042564274 I -70 0.858981919918 N -71 0.87574432118 D -72 0.876612605733 T -73 0.889374218779 D -74 0.891024977262 W -75 0.903744794369 E -77 0.872053046807 E -78 0.856654919769 G -79 0.868119776177 E -80 0.863813576338 K -81 0.860539048578 D -82 0.83293375681 Y -83 0.803714604684 I -84 0.788203543163 L -85 0.798623439557 E -86 0.827194201319 D -87 0.843725350277 G -88 0.85810195745 D -89 0.877375198576 I -90 0.899019313073 I -91 0.894654132457 S -92 0.851011098917 F -93 0.756604072698 T -94 0.610994174868 S -95 0.517221497179 T -96 0.455954607055 L -97 0.483986565275 H -98 0.493570762876 G - -pH -6.50 diff --git a/train_model/shifts/7172.tab b/train_model/shifts/7172.tab deleted file mode 100644 index 66d2177..0000000 --- a/train_model/shifts/7172.tab +++ /dev/null @@ -1,1049 +0,0 @@ - -DATA SEQUENCE AQGVAFPISR DAFQALEKLS KKQLNYVQLE IDIKNETIIL ANTENTELRD -DATA SEQUENCE LPKRIPKDSA RYHFFLYKHS HEGDYLESVV FIYSMPGYTC SIRERMLYSS -DATA SEQUENCE CKSPLLEIVE RQLQMDVIRK IEIDNGDELT ADFLYDEVHP KQ - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 A HN 8.334 - 1 A HA 4.330 - 1 A C 177.855 - 1 A CA 52.196 - 1 A CB 19.337 - 1 A N 125.576 - 2 Q HN 8.302 - 2 Q HA 4.382 - 2 Q C 176.300 - 2 Q CA 56.066 - 2 Q CB 29.638 - 2 Q CG 33.835 - 2 Q N 119.594 - 3 G HN 8.501 - 3 G HA2 3.944 - 3 G HA3 3.944 - 3 G C 173.748 - 3 G CA 45.146 - 3 G N 111.519 - 4 V HN 7.820 - 4 V HA 4.095 - 4 V C 175.129 - 4 V CA 61.799 - 4 V CB 33.155 - 4 V N 119.825 - 5 A HN 8.264 - 5 A HA 4.380 - 5 A C 176.712 - 5 A CA 51.713 - 5 A CB 19.671 - 5 A N 128.097 - 6 F HN 7.765 - 6 F HA 5.046 - 6 F CA 53.842 - 6 F CB 39.208 - 6 F N 122.785 - 7 P HA 4.531 - 7 P CA 62.612 - 7 P CB 32.266 - 7 P CG 27.432 - 8 I HA 4.813 - 8 I C 176.318 - 8 I CA 59.682 - 8 I CB 40.645 - 9 S HN 8.944 - 9 S HA 4.443 - 9 S C 174.811 - 9 S CA 58.340 - 9 S CB 64.859 - 9 S N 124.554 - 10 R HN 9.016 - 10 R HA 4.203 - 10 R C 179.218 - 10 R CA 59.708 - 10 R CB 29.692 - 10 R CG 26.888 - 10 R N 123.533 - 11 D HN 8.799 - 11 D HA 4.468 - 11 D C 179.635 - 11 D CA 56.837 - 11 D CB 39.636 - 11 D N 117.123 - 12 A HN 7.900 - 12 A HA 4.023 - 12 A C 178.354 - 12 A CA 55.550 - 12 A CB 18.375 - 12 A N 124.361 - 13 F HN 8.634 - 13 F HA 3.846 - 13 F C 177.862 - 13 F CA 62.830 - 13 F CB 39.487 - 13 F N 120.139 - 14 Q HN 8.628 - 14 Q HA 4.182 - 14 Q C 179.048 - 14 Q CA 58.854 - 14 Q CB 28.770 - 14 Q CG 34.995 - 14 Q N 116.738 - 15 A HN 7.759 - 15 A HA 4.131 - 15 A C 179.334 - 15 A CA 55.222 - 15 A CB 19.601 - 15 A N 123.082 - 16 L HN 7.863 - 16 L HA 3.708 - 16 L C 178.929 - 16 L CA 57.713 - 16 L CB 41.360 - 16 L CG 26.276 - 16 L N 118.990 - 17 E HN 8.393 - 17 E HA 3.737 - 17 E C 180.563 - 17 E CA 59.792 - 17 E CB 29.474 - 17 E CG 36.810 - 17 E N 121.328 - 18 K HN 8.085 - 18 K HA 3.949 - 18 K C 180.032 - 18 K CA 60.620 - 18 K CB 32.877 - 18 K CG 26.356 - 18 K N 121.167 - 19 L HN 8.358 - 19 L HA 4.193 - 19 L C 180.353 - 19 L CA 58.686 - 19 L CB 41.134 - 19 L CG 27.083 - 19 L N 123.620 - 20 S HN 8.428 - 20 S HA 4.226 - 20 S C 175.388 - 20 S CA 61.720 - 20 S CB 62.788 - 20 S N 117.759 - 21 K HN 7.187 - 21 K HA 4.487 - 21 K C 175.640 - 21 K CA 55.765 - 21 K CB 32.918 - 21 K CG 25.438 - 21 K N 120.293 - 22 K HN 8.413 - 22 K HA 3.980 - 22 K C 176.208 - 22 K CA 58.236 - 22 K CB 28.516 - 22 K CG 25.891 - 22 K N 115.833 - 23 Q HN 8.515 - 23 Q HA 4.319 - 23 Q C 176.200 - 23 Q CA 56.267 - 23 Q CB 29.316 - 23 Q CG 34.172 - 23 Q N 117.002 - 24 L HN 7.311 - 24 L HA 4.583 - 24 L C 175.094 - 24 L CA 53.587 - 24 L CB 46.978 - 24 L CG 27.517 - 24 L N 117.339 - 25 N HN 7.895 - 25 N HA 4.876 - 25 N C 174.498 - 25 N CA 51.828 - 25 N CB 40.271 - 25 N CG 177.460 - 25 N N 111.511 - 26 Y HN 7.666 - 26 Y HA 5.534 - 26 Y C 172.983 - 26 Y CA 58.647 - 26 Y CB 40.568 - 26 Y N 121.218 - 27 V HN 8.292 - 27 V HA 4.228 - 27 V C 173.180 - 27 V CA 61.395 - 27 V CB 37.342 - 27 V N 123.343 - 28 Q HN 8.944 - 28 Q HA 5.198 - 28 Q C 175.373 - 28 Q CA 53.845 - 28 Q CB 33.508 - 28 Q CG 37.048 - 28 Q N 127.798 - 29 L HN 9.220 - 29 L HA 5.462 - 29 L C 174.086 - 29 L CA 53.392 - 29 L CB 45.458 - 29 L CG 27.273 - 29 L N 127.589 - 30 E HN 8.670 - 30 E HA 5.104 - 30 E C 173.879 - 30 E CA 53.228 - 30 E CB 35.455 - 30 E CG 35.801 - 30 E N 120.796 - 31 I HN 8.430 - 31 I HA 4.263 - 31 I C 175.470 - 31 I CA 61.438 - 31 I CB 38.900 - 31 I N 122.158 - 32 D HN 8.969 - 32 D HA 4.756 - 32 D C 176.959 - 32 D CA 52.697 - 32 D CB 40.978 - 32 D N 129.315 - 33 I HN 8.260 - 33 I HA 3.646 - 33 I C 177.591 - 33 I CA 64.197 - 33 I CB 37.932 - 33 I N 125.612 - 34 K HN 8.131 - 34 K HA 4.130 - 34 K C 178.159 - 34 K CA 58.841 - 34 K CB 32.402 - 34 K CG 24.888 - 34 K N 120.571 - 35 N HN 7.583 - 35 N HA 4.718 - 35 N C 174.077 - 35 N CA 52.938 - 35 N CB 39.144 - 35 N CG 177.086 - 35 N N 113.840 - 36 E HN 7.893 - 36 E HA 3.006 - 36 E C 173.512 - 36 E CA 57.379 - 36 E CB 26.367 - 36 E CG 37.114 - 36 E N 120.346 - 37 T HN 7.286 - 37 T HA 4.720 - 37 T C 172.474 - 37 T CA 60.606 - 37 T CB 72.524 - 37 T N 109.757 - 38 I HN 8.896 - 38 I HA 4.625 - 38 I C 174.684 - 38 I CA 62.147 - 38 I CB 38.097 - 38 I N 126.099 - 39 I HN 9.266 - 39 I HA 4.994 - 39 I C 174.987 - 39 I CA 59.591 - 39 I CB 41.756 - 39 I N 121.585 - 40 L HN 8.287 - 40 L HA 4.431 - 40 L C 175.883 - 40 L CA 54.728 - 40 L CB 44.229 - 40 L CG 26.508 - 40 L N 121.961 - 41 A HN 8.988 - 41 A HA 4.857 - 41 A C 177.519 - 41 A CA 53.130 - 41 A CB 21.386 - 41 A N 129.091 - 42 N HN 7.524 - 42 N HA 4.915 - 42 N C 174.158 - 42 N CA 54.900 - 42 N CB 41.533 - 42 N CG 175.601 - 42 N N 113.815 - 43 T HN 8.889 - 43 T HA 5.444 - 43 T C 175.825 - 43 T CA 60.439 - 43 T CB 69.452 - 43 T N 115.991 - 44 E HN 8.792 - 44 E HA 4.107 - 44 E C 177.789 - 44 E CA 57.832 - 44 E CB 30.559 - 44 E CG 36.629 - 44 E N 124.885 - 45 N HN 8.841 - 45 N HA 4.824 - 45 N C 176.920 - 45 N CA 55.174 - 45 N CB 38.791 - 45 N CG 176.703 - 45 N N 123.508 - 46 T HN 9.608 - 46 T HA 4.524 - 46 T C 172.488 - 46 T CA 62.821 - 46 T CB 72.873 - 46 T N 128.805 - 47 E HN 9.119 - 47 E HA 4.818 - 47 E C 178.223 - 47 E CA 54.636 - 47 E CB 30.751 - 47 E CG 36.141 - 47 E N 126.337 - 48 L HN 9.334 - 48 L HA 4.068 - 48 L C 180.159 - 48 L CA 59.843 - 48 L CB 41.683 - 48 L CG 27.694 - 48 L N 124.816 - 49 R HN 8.694 - 49 R HA 4.110 - 49 R C 176.412 - 49 R CA 58.156 - 49 R CB 29.535 - 49 R CG 26.478 - 49 R N 115.349 - 50 D HN 7.498 - 50 D HA 4.684 - 50 D C 176.204 - 50 D CA 54.558 - 50 D CB 43.224 - 50 D N 116.750 - 51 L HN 7.228 - 51 L HA 3.529 - 51 L C 174.472 - 51 L CA 59.390 - 51 L CB 39.354 - 51 L CG 26.303 - 51 L N 121.271 - 52 P HA 3.808 - 52 P C 179.131 - 52 P CA 66.641 - 52 P CB 31.763 - 52 P CG 28.529 - 53 K HN 7.176 - 53 K HA 4.054 - 53 K C 178.719 - 53 K CA 57.333 - 53 K CB 32.313 - 53 K CG 25.451 - 53 K N 112.624 - 54 R HN 7.747 - 54 R HA 4.065 - 54 R C 175.733 - 54 R CA 54.354 - 54 R CB 29.892 - 54 R CG 27.238 - 54 R N 116.844 - 55 I HN 6.659 - 55 I HA 4.001 - 55 I C 174.298 - 55 I CA 57.137 - 55 I CB 35.844 - 55 I N 116.396 - 56 P HA 4.482 - 56 P C 177.623 - 56 P CA 63.470 - 56 P CB 32.420 - 56 P CG 27.766 - 57 K HN 8.831 - 57 K HA 4.365 - 57 K C 177.458 - 57 K CA 56.760 - 57 K CB 33.335 - 57 K CG 25.438 - 57 K N 120.256 - 58 D HN 8.249 - 58 D HA 4.603 - 58 D C 174.857 - 58 D CA 53.554 - 58 D CB 41.467 - 58 D N 114.832 - 59 S HN 6.842 - 59 S HA 4.353 - 59 S C 172.078 - 59 S CA 57.151 - 59 S CB 65.298 - 59 S N 112.216 - 60 A HN 8.222 - 60 A HA 4.510 - 60 A C 176.297 - 60 A CA 51.566 - 60 A CB 19.563 - 60 A N 127.891 - 61 R HN 8.274 - 61 R HA 4.524 - 61 R C 174.224 - 61 R CA 53.262 - 61 R CB 37.417 - 61 R CG 26.483 - 61 R N 115.298 - 62 Y HN 7.475 - 62 Y HA 5.538 - 62 Y C 175.283 - 62 Y CA 53.993 - 62 Y CB 41.501 - 62 Y N 116.442 - 63 H HN 8.929 - 63 H HA 5.513 - 63 H C 174.486 - 63 H CA 54.165 - 63 H CB 34.411 - 63 H N 119.148 - 64 F HN 9.436 - 64 F HA 5.463 - 64 F C 173.886 - 64 F CA 57.005 - 64 F CB 42.590 - 64 F N 121.141 - 65 F HN 9.162 - 65 F HA 5.637 - 65 F C 172.402 - 65 F CA 55.430 - 65 F CB 44.043 - 65 F N 122.710 - 66 L HN 8.278 - 66 L HA 4.414 - 66 L C 171.577 - 66 L CA 53.959 - 66 L CB 42.971 - 66 L CG 27.362 - 66 L N 130.813 - 67 Y HN 9.175 - 67 Y HA 4.845 - 67 Y C 175.996 - 67 Y CA 53.889 - 67 Y CB 38.220 - 67 Y N 129.442 - 68 K HN 9.620 - 68 K HA 5.022 - 68 K C 175.996 - 68 K CA 56.126 - 68 K CB 31.125 - 68 K CG 25.520 - 68 K N 137.003 - 69 H HN 9.187 - 69 H HA 4.946 - 69 H C 171.064 - 69 H CA 55.191 - 69 H CB 30.542 - 69 H N 122.640 - 70 S HN 8.344 - 70 S HA 5.366 - 70 S C 174.693 - 70 S CA 56.819 - 70 S CB 64.945 - 70 S N 114.058 - 71 H HN 8.904 - 71 H HA 4.977 - 71 H C 174.359 - 71 H CA 55.953 - 71 H CB 33.096 - 71 H N 123.698 - 72 E HN 9.212 - 72 E HA 3.638 - 72 E C 175.926 - 72 E CA 56.872 - 72 E CB 27.239 - 72 E CG 35.573 - 72 E N 127.365 - 73 G HN 8.376 - 73 G HA2 4.161 - 73 G HA3 3.495 - 73 G C 173.894 - 73 G CA 45.224 - 73 G N 105.021 - 74 D HN 7.810 - 74 D HA 4.958 - 74 D C 174.638 - 74 D CA 53.105 - 74 D CB 42.915 - 74 D N 121.729 - 75 Y HN 8.568 - 75 Y HA 4.699 - 75 Y C 174.356 - 75 Y CA 58.227 - 75 Y CB 39.112 - 75 Y N 123.610 - 76 L HN 8.556 - 76 L HA 4.319 - 76 L C 174.493 - 76 L CA 53.799 - 76 L CB 45.179 - 76 L CG 27.649 - 76 L N 130.593 - 77 E HN 8.079 - 77 E HA 4.493 - 77 E C 175.282 - 77 E CA 54.772 - 77 E CB 30.399 - 77 E CG 35.937 - 77 E N 119.097 - 78 S HN 7.803 - 78 S HA 4.835 - 78 S C 173.380 - 78 S CA 57.733 - 78 S CB 65.546 - 78 S N 119.794 - 79 V HN 9.338 - 79 V HA 4.607 - 79 V C 175.189 - 79 V CA 63.880 - 79 V CB 31.386 - 79 V N 127.079 - 80 V HN 9.345 - 80 V HA 4.778 - 80 V C 174.500 - 80 V CA 60.089 - 80 V CB 35.024 - 80 V N 124.840 - 81 F HN 8.308 - 81 F HA 5.331 - 81 F C 173.372 - 81 F CA 55.016 - 81 F CB 42.483 - 81 F N 125.577 - 82 I HN 8.854 - 82 I HA 4.718 - 82 I C 173.317 - 82 I CA 58.675 - 82 I CB 41.967 - 82 I N 127.507 - 83 Y HN 8.896 - 83 Y HA 5.574 - 83 Y C 174.338 - 83 Y CA 53.519 - 83 Y CB 39.781 - 83 Y N 129.785 - 84 S HN 9.147 - 84 S HA 4.949 - 84 S C 171.381 - 84 S CA 55.021 - 84 S CB 65.991 - 84 S N 123.401 - 85 M CG 32.531 - 86 P HA 4.689 - 86 P C 177.309 - 86 P CA 62.355 - 86 P CB 31.737 - 86 P CG 27.432 - 87 G HN 8.323 - 87 G HA2 3.756 - 87 G HA3 3.756 - 87 G C 175.010 - 87 G CA 46.559 - 87 G N 110.624 - 88 Y HN 8.206 - 88 Y HA 4.551 - 88 Y C 176.138 - 88 Y CA 58.477 - 88 Y CB 38.280 - 88 Y N 119.655 - 89 T HN 7.790 - 89 T HA 4.265 - 89 T C 174.594 - 89 T CA 62.399 - 89 T CB 69.423 - 89 T N 112.547 - 90 C HN 7.885 - 90 C HA 4.582 - 90 C C 174.798 - 90 C CA 58.704 - 90 C CB 28.923 - 90 C N 121.498 - 91 S HN 8.850 - 91 S HA 4.531 - 91 S C 175.362 - 91 S CA 58.134 - 91 S CB 64.756 - 91 S N 121.472 - 92 I HN 8.726 - 92 I HA 3.857 - 92 I C 178.135 - 92 I CA 64.493 - 92 I CB 37.897 - 92 I N 123.985 - 93 R HN 8.291 - 93 R HA 4.128 - 93 R C 178.457 - 93 R CA 59.384 - 93 R CB 30.006 - 93 R CG 27.429 - 93 R N 120.792 - 94 E HN 7.872 - 94 E HA 4.026 - 94 E C 178.332 - 94 E CA 60.575 - 94 E CB 30.299 - 94 E CG 37.856 - 94 E N 119.822 - 95 R HN 8.192 - 95 R HA 4.062 - 95 R C 179.532 - 95 R CA 60.277 - 95 R CB 30.329 - 95 R CG 28.263 - 95 R N 118.798 - 96 M HN 8.479 - 96 M HA 4.247 - 96 M C 179.645 - 96 M CA 58.835 - 96 M CB 32.133 - 96 M CG 32.238 - 96 M N 119.288 - 97 L HN 8.302 - 97 L HA 4.120 - 97 L C 179.034 - 97 L CA 58.141 - 97 L CB 42.195 - 97 L CG 27.060 - 97 L N 122.774 - 98 Y HN 8.522 - 98 Y HA 4.132 - 98 Y C 181.564 - 98 Y CA 61.688 - 98 Y CB 37.440 - 98 Y N 117.762 - 99 S HN 8.134 - 99 S HA 4.299 - 99 S C 176.941 - 99 S CA 62.093 - 99 S CB 63.178 - 99 S N 114.815 - 100 S HN 8.331 - 100 S HA 4.378 - 100 S C 176.687 - 100 S CA 61.726 - 100 S CB 63.631 - 100 S N 117.555 - 101 C HN 8.045 - 101 C HA 4.266 - 101 C C 175.219 - 101 C CA 61.539 - 101 C CB 27.830 - 101 C N 117.332 - 102 K HN 6.746 - 102 K HA 3.521 - 102 K C 176.441 - 102 K CA 60.514 - 102 K CB 32.616 - 102 K CG 23.893 - 102 K N 119.849 - 103 S HN 8.541 - 103 S HA 4.330 - 103 S C 175.528 - 103 S CA 63.816 - 103 S CB 60.453 - 103 S N 113.504 - 104 P HA 4.306 - 104 P C 179.160 - 104 P CA 65.834 - 104 P CB 30.852 - 104 P CG 27.935 - 105 L HN 7.182 - 105 L HA 4.010 - 105 L C 177.720 - 105 L CA 58.221 - 105 L CB 41.356 - 105 L CG 27.857 - 105 L N 118.584 - 106 L HN 7.763 - 106 L HA 3.847 - 106 L C 178.873 - 106 L CA 57.227 - 106 L CB 40.557 - 106 L CG 27.348 - 106 L N 119.296 - 107 E HN 8.037 - 107 E HA 4.134 - 107 E C 179.389 - 107 E CA 59.809 - 107 E CB 29.532 - 107 E CG 36.586 - 107 E N 120.281 - 108 I HN 7.645 - 108 I HA 3.813 - 108 I C 178.863 - 108 I CA 65.278 - 108 I CB 38.037 - 108 I N 120.322 - 109 V HN 7.844 - 109 V HA 3.559 - 109 V C 177.307 - 109 V CA 66.603 - 109 V CB 31.675 - 109 V N 117.967 - 110 E HN 8.433 - 110 E HA 4.399 - 110 E C 178.998 - 110 E CA 59.449 - 110 E CB 30.662 - 110 E CG 37.363 - 110 E N 118.151 - 111 R HN 8.347 - 111 R HA 4.372 - 111 R C 178.438 - 111 R CA 58.185 - 111 R CB 30.905 - 111 R CG 27.519 - 111 R N 116.357 - 112 Q HN 8.287 - 112 Q HA 4.470 - 112 Q C 177.951 - 112 Q CA 58.230 - 112 Q CB 28.955 - 112 Q CG 34.381 - 112 Q N 116.668 - 113 L HN 7.507 - 113 L HA 4.493 - 113 L C 176.319 - 113 L CA 54.768 - 113 L CB 42.414 - 113 L CG 27.185 - 113 L N 116.119 - 114 Q HN 7.026 - 114 Q HA 4.071 - 114 Q C 175.170 - 114 Q CA 56.784 - 114 Q CB 26.122 - 114 Q CG 34.646 - 114 Q N 113.512 - 115 M HN 7.687 - 115 M HA 4.269 - 115 M C 174.861 - 115 M CA 55.674 - 115 M CB 35.265 - 115 M CG 31.558 - 115 M N 119.237 - 116 D HN 8.716 - 116 D HA 4.613 - 116 D C 175.539 - 116 D CA 53.609 - 116 D CB 40.558 - 116 D N 125.750 - 117 V HN 8.555 - 117 V HA 4.196 - 117 V C 176.928 - 117 V CA 62.001 - 117 V CB 31.480 - 117 V N 126.097 - 118 I HN 8.794 - 118 I HA 4.157 - 118 I C 175.261 - 118 I CA 62.618 - 118 I CB 38.555 - 118 I N 128.940 - 119 R HN 7.088 - 119 R HA 4.558 - 119 R C 173.101 - 119 R CA 53.988 - 119 R CB 34.493 - 119 R CG 26.944 - 119 R N 117.343 - 120 K HN 8.647 - 120 K HA 5.329 - 120 K C 175.316 - 120 K CA 55.970 - 120 K CB 32.610 - 120 K CG 25.618 - 120 K N 126.581 - 121 I HN 9.205 - 121 I HA 4.456 - 121 I C 174.483 - 121 I CA 60.528 - 121 I CB 41.710 - 121 I N 125.121 - 122 E HN 8.787 - 122 E HA 5.425 - 122 E C 175.505 - 122 E CA 55.174 - 122 E CB 31.219 - 122 E CG 36.789 - 122 E N 128.458 - 123 I HN 8.251 - 123 I HA 4.760 - 123 I C 174.094 - 123 I CA 58.698 - 123 I CB 42.623 - 123 I N 116.853 - 124 D HN 8.672 - 124 D HA 4.714 - 124 D C 175.887 - 124 D CA 53.593 - 124 D CB 42.841 - 124 D N 120.923 - 125 N HN 7.358 - 125 N HA 4.648 - 125 N C 175.868 - 125 N CA 52.427 - 125 N CB 40.546 - 125 N CG 176.910 - 125 N N 114.551 - 126 G HN 8.993 - 126 G HA2 3.732 - 126 G HA3 3.406 - 126 G C 174.276 - 126 G CA 47.250 - 126 G N 111.384 - 127 D HN 8.009 - 127 D HA 4.227 - 127 D C 177.629 - 127 D CA 56.256 - 127 D CB 39.776 - 127 D N 118.727 - 128 E HN 7.523 - 128 E HA 3.897 - 128 E C 177.499 - 128 E CA 57.023 - 128 E CB 30.080 - 128 E CG 36.573 - 128 E N 117.268 - 129 L HN 7.188 - 129 L HA 4.071 - 129 L C 174.906 - 129 L CA 53.655 - 129 L CB 39.465 - 129 L N 118.562 - 130 T HN 7.863 - 130 T HA 4.349 - 130 T C 175.010 - 130 T CA 59.814 - 130 T CB 71.413 - 130 T N 114.008 - 131 A HN 8.773 - 131 A HA 4.119 - 131 A C 180.313 - 131 A CA 55.911 - 131 A CB 18.587 - 131 A N 122.694 - 132 D HN 8.225 - 132 D HA 4.515 - 132 D C 177.509 - 132 D CA 56.853 - 132 D CB 40.700 - 132 D N 116.509 - 133 F HN 7.776 - 133 F HA 4.350 - 133 F C 177.709 - 133 F CA 60.894 - 133 F CB 40.451 - 133 F N 121.559 - 134 L HN 8.092 - 134 L HA 3.429 - 134 L C 178.008 - 134 L CA 57.651 - 134 L CB 41.044 - 134 L CG 27.786 - 134 L N 118.600 - 135 Y HN 7.920 - 135 Y HA 3.998 - 135 Y C 177.444 - 135 Y CA 63.856 - 135 Y CB 38.337 - 135 Y N 119.191 - 136 D HN 7.831 - 136 D HA 4.255 - 136 D C 178.534 - 136 D CA 56.669 - 136 D CB 40.521 - 136 D N 117.887 - 137 E HN 7.676 - 137 E HA 3.786 - 137 E C 178.736 - 137 E CA 57.791 - 137 E CB 29.886 - 137 E CG 35.967 - 137 E N 117.498 - 138 V HN 7.879 - 138 V HA 3.238 - 138 V C 174.891 - 138 V CA 65.736 - 138 V CB 32.340 - 138 V N 118.371 - 139 H HN 8.306 - 139 H HA 4.807 - 139 H C 170.759 - 139 H CA 51.982 - 139 H CB 27.498 - 139 H N 118.130 - 140 P HA 4.627 - 140 P C 178.047 - 140 P CA 63.273 - 140 P CB 32.414 - 140 P CG 27.168 - 141 K HN 8.605 - 141 K HA 4.357 - 141 K C 176.457 - 141 K CA 56.744 - 141 K CB 33.002 - 141 K CG 24.938 - 141 K N 122.786 - 142 Q HN 8.037 - 142 Q HA 4.238 - 142 Q CA 57.197 - 142 Q CB 30.694 - 142 Q CG 34.373 - 142 Q N 126.823 - -S2 -1 0.176700375318 A -2 0.227262135545 Q -3 0.317485471912 G -4 0.460344177191 V -5 0.579034480432 A -6 0.719537033957 F -7 0.753264525628 P -8 0.789797260537 I -9 0.80728100947 S -10 0.854316641661 R -11 0.884863022155 D -12 0.892526666016 A -13 0.893104779189 F -14 0.880823362483 Q -15 0.88160336654 A -16 0.888026464542 L -17 0.901772896494 E -18 0.897118422181 K -19 0.869661261973 L -20 0.837281697752 S -21 0.790755177663 K -22 0.782883265554 K -23 0.778484421319 Q -24 0.823099622377 L -25 0.842327732777 N -26 0.875172992772 Y -27 0.886839843523 V -28 0.907531007455 Q -29 0.907280499838 L -30 0.873451931061 E -31 0.822544679179 I -32 0.807248637626 D -33 0.812144106238 I -34 0.846148032466 K -35 0.859976483528 N -36 0.880058354148 E -37 0.881102836011 T -38 0.86782595794 I -39 0.84951508993 I -40 0.820976382679 L -41 0.825092347175 A -42 0.834425768753 N -43 0.855244471688 T -44 0.853658743033 E -45 0.853683608973 N -46 0.87002104543 T -47 0.876756029004 E -48 0.876015377434 L -49 0.870704206056 R -50 0.883829187904 D -51 0.901277323158 L -52 0.899061621934 P -53 0.879717708598 K -54 0.842063264779 R -55 0.794239575973 I -56 0.719203583708 P -57 0.706630975311 K -58 0.723075435125 D -59 0.798267449821 S -60 0.842041306131 A -61 0.881846777335 R -62 0.90170436136 Y -63 0.909390489393 H -64 0.912789128358 F -65 0.917034221745 F -66 0.916073478817 L -67 0.906457891837 Y -68 0.891475350836 K -69 0.859711653504 H -70 0.839993791498 S -71 0.802903321848 H -72 0.791149884861 E -73 0.750739513613 G -74 0.755889249306 D -75 0.750554426702 Y -76 0.78038619242 L -77 0.785358005904 E -78 0.818341962916 S -79 0.851012260681 V -80 0.891864326972 V -81 0.912716182462 F -82 0.924864784646 I -83 0.92737205756 Y -84 0.909808784889 S -86 0.756371274003 P -87 0.651157829626 G -88 0.491707867159 Y -89 0.460789924399 T -90 0.49789095022 C -91 0.670171486805 S -92 0.8078633704 I -93 0.870342194726 R -94 0.89432016861 E -95 0.892923849124 R -96 0.893432930112 M -97 0.891303403762 L -98 0.896245676693 Y -99 0.880891227518 S -100 0.875898160608 S -101 0.882576367536 C -102 0.904027613613 K -103 0.910602390466 S -104 0.888692113028 P -105 0.874050618015 L -106 0.870771737613 L -107 0.8868052996 E -108 0.896380042539 I -109 0.893818540865 V -110 0.878346926233 E -111 0.85238669981 R -112 0.83544698383 Q -113 0.815819541474 L -114 0.801245315375 Q -115 0.769683113508 M -116 0.749123207779 D -117 0.766243210481 V -118 0.811179162361 I -119 0.866970322567 R -120 0.87915006246 K -121 0.882314754328 I -122 0.873011680059 E -123 0.855882336847 I -124 0.815436354124 D -125 0.808758339889 N -126 0.818556608373 G -127 0.859141785419 D -128 0.858569993482 E -129 0.859778637717 L -130 0.851033049797 T -131 0.864425506171 A -132 0.87172190953 D -133 0.883489190488 F -134 0.895029679218 L -135 0.905591225199 Y -136 0.910768193266 D -137 0.89308229065 E -138 0.856488274417 V -139 0.738312759955 H -140 0.642696699899 P -141 0.558624464802 K -142 0.540840470195 Q - -pH -6.80 diff --git a/train_model/shifts/7178.tab b/train_model/shifts/7178.tab deleted file mode 100644 index bd7f451..0000000 --- a/train_model/shifts/7178.tab +++ /dev/null @@ -1,622 +0,0 @@ - -DATA SEQUENCE MANDTPFSAL WQRLLTRGWQ PVEASTVDDW IKRVGDGVIL LSSDPRRTPE -DATA SEQUENCE VSDNPVMIAE LLREFPQFDW QVAVADLEQS EAIGDRFNVR RFPATLVFTD -DATA SEQUENCE GKLRGALSGI HPWAELLTLM RSIVDTP - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 11 W N 120.662 - 11 W HN 8.740 - 11 W CA 59.700 - 11 W HA 4.040 - 11 W CB 29.900 - 12 Q N 114.262 - 12 Q HN 7.690 - 12 Q CA 58.700 - 12 Q HA 3.810 - 12 Q CB 28.100 - 12 Q CG 33.600 - 13 R N 119.762 - 13 R HN 7.540 - 13 R CA 59.400 - 13 R HA 3.900 - 13 R CB 30.000 - 13 R CG 27.800 - 14 L N 120.762 - 14 L HN 8.110 - 14 L CA 57.500 - 14 L HA 3.640 - 14 L CB 40.400 - 14 L CG 26.200 - 15 L N 118.062 - 15 L HN 7.780 - 15 L CA 57.400 - 15 L HA 3.920 - 15 L CB 40.400 - 15 L CG 27.000 - 16 T N 115.862 - 16 T HN 7.960 - 16 T CA 65.200 - 16 T HA 3.950 - 16 T CB 68.700 - 17 R N 119.562 - 17 R HN 6.980 - 17 R CA 56.300 - 17 R HA 3.950 - 17 R CB 27.100 - 17 R CG 26.900 - 18 G N 106.262 - 18 G HN 7.800 - 18 G CA 44.700 - 18 G HA2 4.210 - 18 G HA3 3.740 - 19 W N 119.062 - 19 W HN 7.120 - 19 W CA 54.900 - 19 W HA 4.940 - 19 W CB 29.300 - 20 Q N 122.862 - 20 Q HN 8.180 - 20 Q CA 53.500 - 20 Q HA 4.570 - 20 Q CB 31.200 - 20 Q CG 33.400 - 21 P CA 62.200 - 21 P HA 5.250 - 21 P CB 32.100 - 21 P CG 28.000 - 22 V N 118.162 - 22 V HN 8.510 - 22 V CA 59.300 - 22 V HA 4.430 - 22 V CB 35.700 - 23 E N 118.062 - 23 E HN 7.530 - 23 E CA 53.500 - 23 E HA 4.630 - 23 E CB 32.700 - 23 E CG 36.300 - 24 A N 125.462 - 24 A HN 9.300 - 24 A CA 56.200 - 24 A HA 3.940 - 24 A CB 17.800 - 25 S CA 60.000 - 25 S HA 4.360 - 25 S CB 63.000 - 26 T N 110.662 - 26 T HN 7.580 - 26 T CA 61.100 - 26 T HA 4.900 - 26 T CB 70.100 - 27 V N 123.862 - 27 V HN 7.570 - 27 V CA 65.800 - 27 V HA 3.830 - 27 V CB 31.700 - 28 D N 121.662 - 28 D HN 8.540 - 28 D CA 58.200 - 28 D HA 4.370 - 28 D CB 39.800 - 29 D N 120.462 - 29 D HN 8.190 - 29 D CA 57.000 - 29 D HA 4.330 - 29 D CB 40.800 - 30 W N 122.762 - 30 W HN 7.880 - 30 W CA 63.300 - 30 W HA 3.950 - 30 W CB 28.200 - 31 I N 117.762 - 31 I HN 8.440 - 31 I CA 64.200 - 31 I HA 2.810 - 31 I CB 38.200 - 32 K N 116.862 - 32 K HN 7.420 - 32 K CA 58.500 - 32 K HA 3.830 - 32 K CB 32.400 - 32 K CG 24.900 - 33 R N 118.162 - 33 R HN 7.500 - 33 R CA 58.600 - 33 R HA 3.940 - 33 R CB 30.500 - 33 R CG 27.500 - 34 V N 112.962 - 34 V HN 7.900 - 34 V CA 62.700 - 34 V HA 3.860 - 34 V CB 31.500 - 35 G N 113.862 - 35 G HN 8.010 - 35 G CA 47.200 - 35 G HA2 4.220 - 35 G HA3 3.160 - 36 D N 126.562 - 36 D HN 8.080 - 36 D CA 51.400 - 36 D HA 5.310 - 36 D CB 41.600 - 37 G N 109.662 - 37 G HN 9.150 - 37 G CA 47.000 - 37 G HA2 3.940 - 37 G HA3 5.420 - 38 V N 111.962 - 38 V HN 8.560 - 38 V CA 57.800 - 38 V HA 5.910 - 38 V CB 34.800 - 39 I N 118.662 - 39 I HN 8.540 - 39 I CA 59.400 - 39 I HA 4.600 - 39 I CB 41.000 - 40 L N 128.662 - 40 L HN 8.760 - 40 L CA 55.700 - 40 L HA 4.780 - 40 L CB 41.600 - 40 L CG 28.400 - 41 L N 125.362 - 41 L HN 9.310 - 41 L CA 53.500 - 41 L HA 4.880 - 41 L CB 42.200 - 41 L CG 26.800 - 42 S N 119.562 - 42 S HN 8.700 - 42 S CA 57.800 - 42 S HA 4.610 - 42 S CB 66.500 - 55 P HA 4.210 - 55 P CB 31.600 - 55 P CG 28.900 - 56 V N 115.262 - 56 V HN 7.090 - 56 V CA 65.400 - 56 V HA 3.720 - 56 V CB 31.900 - 57 M N 118.662 - 57 M HN 7.570 - 57 M CA 56.500 - 57 M HA 4.390 - 57 M CB 31.600 - 57 M CG 43.200 - 58 I N 118.462 - 58 I HN 8.320 - 58 I CA 61.600 - 58 I HA 3.780 - 58 I CB 35.400 - 59 A N 121.562 - 59 A HN 8.150 - 59 A CA 55.600 - 59 A HA 4.050 - 59 A CB 18.000 - 60 E N 116.562 - 60 E HN 7.820 - 60 E CA 59.100 - 60 E HA 4.090 - 60 E CB 29.300 - 60 E CG 36.500 - 61 L N 123.662 - 61 L HN 8.660 - 61 L CA 58.200 - 61 L HA 4.280 - 61 L CB 42.800 - 61 L CG 26.900 - 62 L N 115.362 - 62 L HN 8.180 - 62 L CA 57.600 - 62 L HA 3.750 - 62 L CB 39.800 - 62 L CG 24.900 - 63 R N 117.962 - 63 R HN 7.410 - 63 R CA 58.400 - 63 R HA 4.160 - 63 R CB 30.200 - 63 R CG 27.800 - 64 E N 115.862 - 64 E HN 7.810 - 64 E CA 56.000 - 64 E HA 4.130 - 64 E CB 29.200 - 64 E CG 35.800 - 65 F N 116.662 - 65 F HN 7.640 - 65 F CA 56.100 - 65 F HA 5.210 - 65 F CB 40.800 - 66 P CA 64.300 - 66 P HA 4.470 - 66 P CB 32.100 - 66 P CG 27.200 - 67 Q N 121.862 - 67 Q HN 9.670 - 67 Q CA 57.200 - 67 Q HA 4.020 - 67 Q CB 26.900 - 67 Q CG 29.900 - 68 F N 118.862 - 68 F HN 7.020 - 68 F CA 55.900 - 68 F HA 4.290 - 68 F CB 39.400 - 69 D N 126.062 - 69 D HN 9.440 - 69 D CA 52.000 - 69 D HA 4.860 - 69 D CB 39.200 - 70 W N 118.162 - 70 W HN 6.940 - 70 W CA 58.100 - 70 W HA 4.140 - 70 W CB 31.400 - 71 Q N 121.862 - 71 Q HN 8.230 - 71 Q CA 54.900 - 71 Q HA 4.910 - 71 Q CB 31.400 - 71 Q CG 34.500 - 72 V N 120.462 - 72 V HN 8.360 - 72 V CA 62.100 - 72 V HA 4.610 - 72 V CB 33.300 - 73 A N 131.062 - 73 A HN 8.800 - 73 A CA 49.100 - 73 A HA 5.250 - 73 A CB 21.900 - 74 V N 111.362 - 74 V HN 8.210 - 74 V CA 58.200 - 74 V HA 4.880 - 74 V CB 35.300 - 75 A N 122.762 - 75 A HN 7.350 - 75 A CA 49.400 - 75 A HA 5.460 - 75 A CB 22.900 - 76 D N 125.162 - 76 D HN 9.300 - 76 D CA 53.100 - 76 D HA 4.020 - 76 D CB 37.800 - 77 L N 117.362 - 77 L HN 7.550 - 77 L CA 59.100 - 77 L HA 3.540 - 77 L CB 40.100 - 77 L CG 25.600 - 78 E N 120.662 - 78 E HN 7.830 - 78 E CA 59.500 - 78 E HA 4.030 - 78 E CB 29.600 - 78 E CG 36.600 - 79 Q N 119.962 - 79 Q HN 9.620 - 79 Q CA 56.800 - 79 Q HA 4.170 - 79 Q CB 27.200 - 79 Q CG 33.300 - 80 S N 117.862 - 80 S HN 8.940 - 80 S CA 63.600 - 80 S HA 4.110 - 80 S CB 63.600 - 81 E N 121.162 - 81 E HN 6.960 - 81 E CA 59.600 - 81 E HA 4.030 - 81 E CB 29.400 - 81 E CG 36.200 - 82 A N 121.362 - 82 A HN 7.290 - 82 A CA 55.100 - 82 A HA 4.240 - 82 A CB 19.000 - 83 I N 120.862 - 83 I HN 9.130 - 83 I CA 65.600 - 83 I HA 3.640 - 83 I CB 38.300 - 84 G N 108.962 - 84 G HN 8.810 - 84 G CA 48.100 - 84 G HA2 4.100 - 84 G HA3 3.690 - 85 D N 121.262 - 85 D HN 8.220 - 85 D CA 57.500 - 85 D HA 4.380 - 85 D CB 41.200 - 86 R N 119.862 - 86 R HN 7.360 - 86 R CA 58.600 - 86 R HA 3.900 - 86 R CB 29.400 - 86 R CG 26.500 - 87 F N 114.662 - 87 F HN 7.610 - 87 F CA 58.100 - 87 F HA 4.630 - 87 F CB 39.000 - 88 N N 116.762 - 88 N HN 7.830 - 88 N CA 54.400 - 88 N HA 4.250 - 88 N CB 37.100 - 89 V N 120.162 - 89 V HN 8.730 - 89 V CA 62.600 - 89 V HA 3.820 - 89 V CB 32.700 - 93 P CB 35.700 - 93 P CG 24.500 - 94 A N 121.762 - 94 A HN 8.510 - 94 A CA 51.200 - 94 A HA 5.320 - 94 A CB 24.200 - 95 T N 117.962 - 95 T HN 8.800 - 95 T CA 61.400 - 95 T HA 5.110 - 95 T CB 70.700 - 96 L N 127.362 - 96 L HN 9.140 - 96 L CA 53.900 - 96 L HA 4.470 - 96 L CB 43.800 - 96 L CG 40.600 - 97 V N 121.362 - 97 V HN 8.050 - 97 V CA 62.300 - 97 V HA 4.320 - 97 V CB 33.400 - 98 F N 127.762 - 98 F HN 9.450 - 98 F CA 56.100 - 98 F HA 5.410 - 98 F CB 41.200 - 99 T N 110.362 - 99 T HN 8.350 - 99 T CA 60.100 - 99 T HA 5.200 - 99 T CB 71.400 - 100 D N 123.662 - 100 D HN 8.920 - 100 D CA 55.100 - 100 D HA 4.290 - 100 D CB 41.000 - 101 G N 104.262 - 101 G HN 9.690 - 101 G CA 45.400 - 101 G HA2 4.030 - 101 G HA3 3.420 - 102 K N 120.462 - 102 K HN 8.030 - 102 K CA 54.600 - 102 K HA 4.710 - 102 K CB 35.100 - 102 K CG 24.400 - 103 L N 124.162 - 103 L HN 8.760 - 103 L CA 55.800 - 103 L HA 3.540 - 103 L CB 40.900 - 103 L CG 26.900 - 104 R N 127.162 - 104 R HN 9.450 - 104 R CA 53.500 - 104 R HA 4.460 - 104 R CB 30.600 - 104 R CG 25.500 - 105 G N 104.462 - 105 G HN 7.160 - 105 G CA 44.600 - 105 G HA2 3.920 - 105 G HA3 3.790 - 106 A N 120.362 - 106 A HN 8.320 - 106 A CA 50.200 - 106 A HA 5.190 - 106 A CB 22.000 - 107 L N 123.662 - 107 L HN 8.890 - 107 L CA 53.000 - 107 L HA 4.500 - 107 L CB 42.500 - 107 L CG 26.900 - 110 I N 125.262 - 110 I HN 8.030 - 110 I HA 4.140 - 110 I CB 38.100 - 113 W CA 60.900 - 113 W HA 4.350 - 114 A N 116.862 - 114 A HN 8.880 - 114 A CA 55.400 - 114 A HA 3.750 - 114 A CB 18.200 - 115 E N 116.662 - 115 E HN 7.280 - 115 E CA 58.300 - 115 E HA 4.060 - 115 E CB 29.900 - 115 E CG 36.200 - 116 L N 122.762 - 116 L HN 8.310 - 116 L CA 58.000 - 116 L HA 3.640 - 116 L CB 41.900 - 116 L CG 26.200 - 117 L N 117.862 - 117 L HN 7.950 - 117 L CA 58.100 - 117 L HA 3.630 - 117 L CB 41.400 - 117 L CG 26.700 - 118 T N 115.362 - 118 T HN 7.310 - 118 T CA 66.500 - 118 T HA 3.760 - 118 T CB 68.600 - 119 L N 124.062 - 119 L HN 8.230 - 119 L CA 57.700 - 119 L HA 3.930 - 119 L CB 41.800 - 119 L CG 26.500 - 120 M N 120.162 - 120 M HN 8.520 - 120 M CA 57.500 - 120 M HA 3.790 - 120 M CB 32.500 - 120 M CG 31.900 - 121 R N 119.162 - 121 R HN 8.470 - 121 R CA 60.200 - 121 R HA 3.930 - 121 R CB 29.800 - 121 R CG 28.300 - 122 S N 112.662 - 122 S HN 7.610 - 122 S CA 61.000 - 122 S HA 4.260 - 122 S CB 63.000 - 123 I N 120.762 - 123 I HN 7.470 - 123 I CA 64.300 - 123 I HA 3.830 - 123 I CB 38.300 - 124 V N 112.462 - 124 V HN 7.810 - 124 V CA 63.100 - 124 V HA 4.030 - 124 V CB 32.200 - 125 D N 121.862 - 125 D HN 8.050 - 125 D CA 54.300 - 125 D HA 4.490 - 125 D CB 40.900 - 126 T N 116.862 - 126 T HN 7.840 - 126 T CA 60.200 - 126 T HA 4.550 - 126 T CB 70.000 - 127 P CA 63.000 - 127 P HA 4.390 - 127 P CB 32.200 - 127 P CG 27.300 - -S2 -11 0.887385073375 W -12 0.888830939954 Q -13 0.88643543777 R -14 0.889631039232 L -15 0.883900228038 L -16 0.8668319116 T -17 0.840639738513 R -18 0.806710832441 G -19 0.807369322387 W -20 0.82072881263 Q -21 0.86184292968 P -22 0.881931403444 V -23 0.885856355924 E -24 0.868543457944 A -25 0.845713057592 S -26 0.850197195239 T -27 0.869410131127 V -28 0.902335562162 D -29 0.918456798491 D -30 0.926584147611 W -31 0.921622332324 I -32 0.894079379415 K -33 0.870332478646 R -34 0.855361310198 V -35 0.868752016855 G -36 0.895879611446 D -37 0.921720857952 G -38 0.934157434761 V -39 0.905434107763 I -40 0.860888608122 L -41 0.821699883589 L -42 0.781470684853 S -55 0.862945375294 P -56 0.843828009401 V -57 0.824448939845 M -58 0.827694102515 I -59 0.841657972797 A -60 0.858389331823 E -61 0.856482013027 L -62 0.850353124432 L -63 0.818710439192 R -64 0.781435417312 E -65 0.763686628007 F -66 0.773677655182 P -67 0.801180441509 Q -68 0.816295681914 F -69 0.823727059041 D -70 0.828813459405 W -71 0.850327344805 Q -72 0.881417593909 V -73 0.919458214802 A -74 0.934834715798 V -75 0.93780164324 A -76 0.922442003208 D -77 0.90562323758 L -78 0.885152254905 E -79 0.877881649967 Q -80 0.87879530479 S -81 0.885178159352 E -82 0.883280729146 A -83 0.887656847892 I -84 0.88672008798 G -85 0.88214337593 D -86 0.854228038035 R -87 0.806577880576 F -88 0.768436440581 N -89 0.70478694878 V -93 0.910445498044 P -94 0.908747828764 A -95 0.86716154436 T -96 0.838918379715 L -97 0.834889624767 V -98 0.865603343987 F -99 0.878470195435 T -100 0.866073473799 D -101 0.837666247693 G -102 0.835515000294 K -103 0.827938535816 L -104 0.844488381744 R -105 0.840700370187 G -106 0.859527775015 A -107 0.841463720777 L -110 0.847429725015 I -113 0.901389277294 W -114 0.893804779859 A -115 0.884163910357 E -116 0.89156360205 L -117 0.900645254674 L -118 0.903159181213 T -119 0.888762224742 L -120 0.879110288006 M -121 0.87666963903 R -122 0.865184260256 S -123 0.851332225847 I -124 0.802848448609 V -125 0.752704883029 D -126 0.654065665443 T -127 0.616531710136 P - -pH -6.50 diff --git a/train_model/shifts/7188.tab b/train_model/shifts/7188.tab deleted file mode 100644 index fce63ea..0000000 --- a/train_model/shifts/7188.tab +++ /dev/null @@ -1,579 +0,0 @@ -REMARK 59 D HN 8.470 49.547 26.590 -REMARK 59 D HA 4.519 49.547 26.590 -REMARK 59 D C 176.460 49.547 26.590 -REMARK 59 D CA 55.330 49.547 26.590 -REMARK 59 D CB 40.570 49.547 26.590 -REMARK 59 D N 121.550 49.547 26.590 -REMARK 60 N HN 8.240 48.777 26.590 -REMARK 60 N HA 4.639 48.777 26.590 -REMARK 60 N C 174.140 48.777 26.590 -REMARK 60 N CA 53.430 48.777 26.590 -REMARK 60 N CB 38.490 48.777 26.590 -REMARK 60 N N 115.440 48.777 26.590 -REMARK 61 R HN 7.520 42.723 26.590 -REMARK 61 R C 174.910 42.723 26.590 -REMARK 61 R CA 54.840 42.723 26.590 -REMARK 61 R CB 31.750 42.723 26.590 -REMARK 61 R N 116.970 42.723 26.590 -REMARK 87 G HN 8.010 47.963 26.590 -REMARK 87 G CA 46.160 47.963 26.590 -REMARK 87 G N 116.760 47.963 26.590 - -DATA SEQUENCE MELKNSISDY TEAEFVQLLK EIEKENVAAT DDVLDVLLEH FVKITEHPDG -DATA SEQUENCE TDLIYYPSDN RDDSPEGIVK EIKEWRAANG KPGFKQG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M HA 4.059 - 1 M C 171.920 - 1 M CA 55.000 - 1 M CB 33.290 - 2 E HN 8.660 - 2 E HA 4.329 - 2 E C 175.090 - 2 E CA 55.930 - 2 E CB 30.150 - 2 E N 125.320 - 3 L HN 8.420 - 3 L HA 4.389 - 3 L C 177.160 - 3 L CA 54.250 - 3 L CB 40.710 - 3 L N 125.480 - 4 K HN 7.790 - 4 K HA 4.429 - 4 K C 176.280 - 4 K CA 55.490 - 4 K CB 33.430 - 4 K N 123.000 - 5 N HN 8.410 - 5 N HA 4.649 - 5 N C 175.100 - 5 N CA 55.700 - 5 N CB 40.060 - 5 N N 115.560 - 6 S HN 8.050 - 6 S HA 4.799 - 6 S C 174.900 - 6 S CA 56.780 - 6 S CB 65.960 - 6 S N 112.000 - 7 I HN 9.300 - 7 I HA 4.009 - 7 I C 175.370 - 7 I CA 64.910 - 7 I CB 36.880 - 7 I N 125.770 - 8 S HN 7.350 - 8 S HA 4.729 - 8 S C 174.220 - 8 S CA 59.240 - 8 S CB 63.160 - 8 S N 112.180 - 9 D HN 7.700 - 9 D HA 4.789 - 9 D C 175.970 - 9 D CA 55.040 - 9 D CB 43.350 - 9 D N 117.950 - 10 Y HN 8.130 - 10 Y HA 5.049 - 10 Y C 177.510 - 10 Y CA 58.270 - 10 Y CB 40.830 - 10 Y N 120.190 - 11 T HN 8.790 - 11 T HA 5.059 - 11 T C 176.120 - 11 T CA 60.590 - 11 T CB 70.920 - 11 T N 112.250 - 12 E HN 9.100 - 12 E HA 4.749 - 12 E C 178.320 - 12 E CA 60.720 - 12 E CB 29.240 - 12 E N 121.970 - 13 A HN 8.260 - 13 A HA 4.439 - 13 A C 181.810 - 13 A CA 55.190 - 13 A CB 18.200 - 13 A N 118.610 - 14 E HN 7.950 - 14 E HA 4.139 - 14 E C 179.170 - 14 E CA 58.950 - 14 E CB 31.310 - 14 E N 119.260 - 15 F HN 8.500 - 15 F HA 4.009 - 15 F C 177.630 - 15 F CA 62.100 - 15 F CB 40.280 - 15 F N 124.200 - 16 V HN 8.550 - 16 V HA 3.449 - 16 V C 177.810 - 16 V CA 67.750 - 16 V CB 31.310 - 16 V N 119.660 - 17 Q HN 7.490 - 17 Q HA 3.939 - 17 Q C 178.430 - 17 Q CA 59.150 - 17 Q CB 27.610 - 17 Q N 117.810 - 18 L HN 7.520 - 18 L HA 4.089 - 18 L C 178.280 - 18 L CA 58.760 - 18 L CB 40.420 - 18 L N 122.540 - 19 L HN 7.690 - 19 L HA 3.819 - 19 L C 180.060 - 19 L CA 57.700 - 19 L CB 40.770 - 19 L N 119.100 - 20 K HN 8.350 - 20 K HA 4.039 - 20 K C 179.470 - 20 K CA 59.320 - 20 K CB 31.600 - 20 K N 120.640 - 21 E HN 8.080 - 21 E HA 4.109 - 21 E C 178.970 - 21 E CA 59.310 - 21 E CB 28.740 - 21 E N 123.170 - 22 I HN 7.950 - 22 I HA 3.359 - 22 I C 177.030 - 22 I CA 66.380 - 22 I CB 37.900 - 22 I N 120.540 - 23 E HN 7.720 - 23 E HA 4.029 - 23 E C 179.000 - 23 E CA 59.210 - 23 E CB 29.560 - 23 E N 118.650 - 24 K HN 7.560 - 24 K HA 4.069 - 24 K C 179.320 - 24 K CA 59.090 - 24 K CB 32.470 - 24 K N 119.230 - 25 E HN 8.220 - 25 E HA 4.309 - 25 E C 178.090 - 25 E CA 57.350 - 25 E CB 29.190 - 25 E N 119.000 - 26 N HN 8.410 - 26 N HA 4.629 - 26 N C 176.720 - 26 N CA 55.610 - 26 N CB 39.010 - 26 N N 119.000 - 27 V HN 7.250 - 27 V HA 4.279 - 27 V C 176.180 - 27 V CA 62.090 - 27 V CB 31.770 - 27 V N 112.670 - 28 A HN 7.450 - 28 A HA 4.369 - 28 A C 177.190 - 28 A CA 52.480 - 28 A CB 19.900 - 28 A N 124.460 - 29 A HN 8.400 - 29 A C 178.010 - 29 A CA 53.920 - 29 A CB 19.200 - 29 A N 121.690 - 30 T HN 7.970 - 30 T HA 4.599 - 30 T C 174.770 - 30 T CA 60.220 - 30 T CB 70.650 - 30 T N 109.250 - 31 D HN 8.500 - 31 D HA 4.719 - 31 D C 175.820 - 31 D CA 54.380 - 31 D CB 40.950 - 31 D N 121.630 - 32 D HN 8.250 - 32 D HA 4.449 - 32 D C 177.810 - 32 D CA 56.750 - 32 D CB 40.510 - 32 D N 118.700 - 33 V HN 7.940 - 33 V HA 3.859 - 33 V C 177.640 - 33 V CA 65.120 - 33 V CB 32.020 - 33 V N 119.880 - 34 L HN 8.570 - 34 L HA 3.869 - 34 L C 177.640 - 34 L CA 58.520 - 34 L CB 41.560 - 34 L N 122.210 - 35 D HN 8.290 - 35 D HA 4.389 - 35 D C 179.420 - 35 D CA 57.940 - 35 D CB 40.210 - 35 D N 115.700 - 36 V HN 7.200 - 36 V HA 3.819 - 36 V C 179.460 - 36 V CA 66.040 - 36 V CB 32.150 - 36 V N 120.170 - 37 L HN 8.090 - 37 L HA 4.079 - 37 L C 179.570 - 37 L CA 58.130 - 37 L CB 42.330 - 37 L N 120.800 - 38 L HN 8.980 - 38 L HA 4.109 - 38 L C 179.290 - 38 L CA 57.950 - 38 L CB 41.360 - 38 L N 118.860 - 39 E HN 7.900 - 39 E HA 4.119 - 39 E C 178.930 - 39 E CA 59.630 - 39 E CB 29.400 - 39 E N 119.750 - 40 H HN 7.970 - 40 H HA 4.429 - 40 H C 175.970 - 40 H CA 58.910 - 40 H CB 31.420 - 40 H N 119.400 - 41 F HN 8.780 - 41 F HA 3.839 - 41 F C 177.970 - 41 F CA 62.680 - 41 F CB 39.610 - 41 F N 118.340 - 42 V HN 8.390 - 42 V HA 3.399 - 42 V C 178.270 - 42 V CA 67.150 - 42 V CB 32.160 - 42 V N 120.950 - 43 K HN 8.040 - 43 K CA 59.440 - 43 K CB 32.880 - 43 K N 120.780 - 44 I C 178.150 - 44 I CA 61.900 - 44 I CB 37.400 - 45 T HN 7.480 - 45 T C 176.280 - 45 T CA 65.630 - 45 T CB 69.620 - 45 T N 109.160 - 46 E HN 7.230 - 46 E HA 3.869 - 46 E C 173.250 - 46 E CA 57.520 - 46 E CB 28.880 - 46 E N 112.440 - 47 H HN 7.040 - 47 H CA 55.750 - 47 H CB 32.110 - 47 H N 119.570 - 48 P HA 4.159 - 48 P C 177.790 - 48 P CA 64.690 - 48 P CB 32.310 - 49 D HN 10.670 - 49 D HA 4.739 - 49 D C 177.520 - 49 D CA 55.250 - 49 D CB 40.570 - 49 D N 121.230 - 50 G HN 7.930 - 50 G HA2 3.860 - 50 G C 175.400 - 50 G CA 47.130 - 50 G N 107.710 - 51 T HN 9.160 - 51 T HA 4.719 - 51 T C 176.520 - 51 T CA 64.570 - 51 T CB 67.960 - 51 T N 114.480 - 52 D HN 8.660 - 52 D HA 4.559 - 52 D C 177.660 - 52 D CA 57.720 - 52 D CB 39.210 - 52 D N 125.960 - 53 L HN 7.190 - 53 L HA 3.859 - 53 L C 177.360 - 53 L CA 57.470 - 53 L CB 43.590 - 53 L N 115.490 - 54 I HN 6.910 - 54 I HA 3.439 - 54 I C 177.280 - 54 I CA 62.820 - 54 I CB 39.410 - 54 I N 113.480 - 55 Y HN 7.080 - 55 Y HA 4.089 - 55 Y C 175.290 - 55 Y CA 60.740 - 55 Y CB 40.040 - 55 Y N 114.440 - 56 Y HN 8.480 - 56 Y CA 55.480 - 56 Y CB 39.200 - 56 Y N 118.170 - 57 P HA 4.289 - 57 P C 177.310 - 57 P CA 63.590 - 57 P CB 32.380 - 58 S HN 8.510 - 58 S C 174.770 - 58 S CA 57.980 - 58 S CB 64.340 - 58 S N 116.700 - 62 D HN 8.470 - 62 D HA 4.529 - 62 D C 175.870 - 62 D CA 54.670 - 62 D CB 41.370 - 62 D N 121.110 - 63 D HN 8.550 - 63 D HA 4.559 - 63 D C 174.520 - 63 D CA 52.760 - 63 D CB 39.200 - 63 D N 123.850 - 64 S HN 7.880 - 64 S CA 56.460 - 64 S CB 63.690 - 64 S N 117.180 - 65 P HA 4.219 - 65 P C 177.710 - 65 P CA 65.840 - 65 P CB 32.790 - 66 E HN 8.940 - 66 E HA 3.799 - 66 E C 179.640 - 66 E CA 61.260 - 66 E CB 28.410 - 66 E N 115.890 - 67 G HN 8.410 - 67 G HA2 3.980 - 67 G C 176.490 - 67 G CA 46.830 - 67 G N 111.840 - 68 I HN 8.190 - 68 I HA 3.669 - 68 I C 178.140 - 68 I CA 66.110 - 68 I CB 38.010 - 68 I N 124.200 - 69 V HN 8.250 - 69 V HA 3.589 - 69 V C 177.000 - 69 V CA 68.200 - 69 V CB 31.560 - 69 V N 118.870 - 70 K HN 7.910 - 70 K HA 4.039 - 70 K C 178.010 - 70 K CA 60.360 - 70 K CB 32.600 - 70 K N 120.030 - 71 E HN 7.690 - 71 E HA 4.009 - 71 E C 179.500 - 71 E CA 59.690 - 71 E CB 28.720 - 71 E N 119.040 - 72 I HN 8.490 - 72 I HA 3.769 - 72 I C 177.570 - 72 I CA 65.700 - 72 I CB 37.990 - 72 I N 118.970 - 73 K HN 9.160 - 73 K HA 4.299 - 73 K C 180.270 - 73 K CA 59.890 - 73 K CB 33.160 - 73 K N 119.900 - 74 E HN 8.490 - 74 E HA 4.109 - 74 E C 179.200 - 74 E CA 59.490 - 74 E CB 29.440 - 74 E N 119.180 - 75 W HN 8.770 - 75 W HA 4.219 - 75 W C 179.860 - 75 W CA 63.050 - 75 W CB 29.270 - 75 W N 122.590 - 76 R HN 9.090 - 76 R C 178.080 - 76 R CA 60.820 - 76 R CB 28.500 - 76 R N 118.520 - 77 A HN 7.710 - 77 A C 181.410 - 77 A CA 55.160 - 77 A CB 17.960 - 77 A N 120.240 - 78 A HN 7.880 - 78 A C 178.250 - 78 A CA 54.100 - 78 A CB 18.110 - 78 A N 120.560 - 79 N HN 6.960 - 79 N HA 4.499 - 79 N C 174.020 - 79 N CA 53.150 - 79 N CB 39.170 - 79 N N 113.400 - 80 G HN 7.480 - 80 G C 174.430 - 80 G CA 47.110 - 80 G N 108.190 - 81 K HN 8.000 - 81 K CA 53.280 - 81 K CB 32.640 - 81 K N 119.240 - 82 P HA 4.289 - 82 P C 176.650 - 82 P CA 63.350 - 82 P CB 32.780 - 83 G HN 8.320 - 83 G HA2 3.790 - 83 G C 173.370 - 83 G CA 43.210 - 83 G N 110.590 - 84 F HN 7.810 - 84 F HA 4.539 - 84 F C 176.950 - 84 F CA 59.080 - 84 F CB 39.780 - 84 F N 116.270 - 85 K HN 8.510 - 85 K HA 4.179 - 85 K C 176.500 - 85 K CA 57.230 - 85 K CB 32.710 - 85 K N 123.950 - 86 Q HN 8.610 - 86 Q HA 4.309 - 86 Q C 175.260 - 86 Q CA 56.360 - 86 Q CB 29.570 - 86 Q N 125.310 - -S2 -1 0.44201502259 M -2 0.481623203681 E -3 0.558742723335 L -4 0.66686760812 K -5 0.756116944642 N -6 0.811559866758 S -7 0.837511718516 I -8 0.827376379014 S -9 0.827022083575 D -10 0.837582308595 Y -11 0.87097872927 T -12 0.895226062582 E -13 0.905112689016 A -14 0.905861882014 E -15 0.90800300028 F -16 0.90691690562 V -17 0.901821865767 Q -18 0.890013200621 L -19 0.885794635697 L -20 0.886361133616 K -21 0.895767071612 E -22 0.901832184646 I -23 0.895994652689 E -24 0.870401283201 K -25 0.825511551988 E -26 0.775684128093 N -27 0.716905689275 V -28 0.677117976651 A -29 0.656453604911 A -30 0.699774817966 T -31 0.757116477573 D -32 0.830943002902 D -33 0.858916704915 V -34 0.886887171267 L -35 0.902536917695 D -36 0.898915945805 V -37 0.888130236335 L -38 0.878316596999 L -39 0.887330445831 E -40 0.900794872975 H -41 0.913979302504 F -42 0.909306556096 V -43 0.900864798656 K -44 0.893528527654 I -45 0.896285894397 T -46 0.889667882985 E -47 0.874087563945 H -48 0.842599709807 P -49 0.834162009356 D -50 0.840042820194 G -51 0.866180203907 T -52 0.880542991418 D -53 0.884048981795 L -54 0.874138327105 I -55 0.832505399176 Y -56 0.709011042934 Y -57 0.57197738149 P -58 0.521655176002 S -62 0.722000796495 D -63 0.702311435087 D -64 0.737102363253 S -65 0.800803914901 P -66 0.880556336931 E -67 0.891860709025 G -68 0.902669639102 I -69 0.903540607731 V -70 0.906041701344 K -71 0.905109350393 E -72 0.901998370071 I -73 0.906922458198 K -74 0.911598377501 E -75 0.919942537955 W -76 0.912255087403 R -77 0.889319496483 A -78 0.839646098094 A -79 0.798050166893 N -80 0.735491345884 G -81 0.692204158904 K -82 0.657315277607 P -83 0.640234386779 G -84 0.613934305049 F -85 0.553102258856 K -86 0.523706495485 Q - -pH -7.00 diff --git a/train_model/shifts/7210.tab b/train_model/shifts/7210.tab deleted file mode 100644 index e4a849d..0000000 --- a/train_model/shifts/7210.tab +++ /dev/null @@ -1,441 +0,0 @@ -REMARK 9 E HN 7.831 47.380 23.741 -REMARK 9 E HA 4.553 47.380 23.741 -REMARK 9 E CA 54.509 47.380 23.741 -REMARK 9 E CB 30.122 47.380 23.741 -REMARK 9 E CG 35.913 47.380 23.741 -REMARK 9 E N 122.146 47.380 23.741 -REMARK 57 S HN 8.669 38.130 23.741 -REMARK 57 S HA 3.834 38.130 23.741 -REMARK 57 S C 175.623 38.130 23.741 -REMARK 57 S CA 61.053 38.130 23.741 -REMARK 57 S CB 63.020 38.130 23.741 -REMARK 57 S N 113.969 38.130 23.741 -REMARK 58 Q HN 7.458 49.973 23.741 -REMARK 58 Q HA 4.100 49.973 23.741 -REMARK 58 Q C 177.260 49.973 23.741 -REMARK 58 Q CA 57.443 49.973 23.741 -REMARK 58 Q CB 28.786 49.973 23.741 -REMARK 58 Q CG 33.732 49.973 23.741 -REMARK 58 Q N 119.532 49.973 23.741 - -DATA SEQUENCE MDMPVDPNEP TYCLCHQVSY GEMIGCDNPD CSIEWFHFAC VGLTTKPRGK -DATA SEQUENCE WFCPRCSQER KKK -DATA SEQUENCE WFCPRCSQER KKK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 D HA 4.554 - 2 D C 175.687 - 2 D CA 54.368 - 2 D CB 40.938 - 2 D N 120.557 - 3 M HN 8.112 - 3 M HA 4.800 - 3 M CA 53.242 - 3 M CB 32.569 - 3 M CG 31.986 - 3 M N 120.933 - 4 P HA 4.464 - 4 P C 176.676 - 4 P CA 62.983 - 4 P CB 32.095 - 4 P CG 27.387 - 5 V HN 8.238 - 5 V HA 4.059 - 5 V C 175.787 - 5 V CA 62.068 - 5 V CB 33.107 - 5 V N 120.311 - 6 D HN 8.524 - 6 D HA 4.901 - 6 D CA 51.788 - 6 D CB 41.687 - 6 D N 125.627 - 7 P HA 4.421 - 7 P C 176.862 - 7 P CA 63.693 - 7 P CB 32.175 - 7 P CG 26.962 - 8 N HN 8.566 - 8 N HA 4.701 - 8 N C 174.929 - 8 N CA 53.278 - 8 N CB 39.104 - 8 N N 116.951 - 10 P HA 4.304 - 10 P C 175.330 - 10 P CA 63.089 - 10 P CB 32.170 - 10 P CG 27.551 - 11 T HN 7.527 - 11 T HA 4.141 - 11 T C 173.009 - 11 T CA 59.592 - 11 T CB 71.521 - 11 T N 108.486 - 12 Y HN 8.294 - 12 Y HA 5.127 - 12 Y C 174.274 - 12 Y CA 57.227 - 12 Y CB 43.708 - 12 Y N 117.704 - 13 C HN 7.174 - 13 C HA 3.710 - 13 C C 175.193 - 13 C CA 59.517 - 13 C CB 30.312 - 13 C N 115.087 - 14 L HN 9.905 - 14 L HA 4.307 - 14 L C 178.044 - 14 L CA 57.022 - 14 L CB 42.670 - 14 L CG 27.672 - 14 L N 126.298 - 15 C HN 7.605 - 15 C HA 4.615 - 15 C C 176.021 - 15 C CA 57.996 - 15 C CB 31.017 - 15 C N 113.959 - 16 H HN 7.670 - 16 H HA 4.398 - 16 H C 173.587 - 16 H CA 56.636 - 16 H CB 26.254 - 16 H N 119.063 - 17 Q HN 8.097 - 17 Q HA 5.075 - 17 Q C 176.153 - 17 Q CA 54.280 - 17 Q CB 34.329 - 17 Q CG 34.308 - 17 Q N 116.684 - 18 V HN 8.202 - 18 V HA 4.568 - 18 V C 176.053 - 18 V CA 61.649 - 18 V CB 33.139 - 19 S HN 8.876 - 19 S HA 4.056 - 19 S C 174.118 - 19 S CA 59.540 - 19 S CB 63.355 - 19 S N 114.800 - 20 Y HN 7.367 - 20 Y HA 4.625 - 20 Y C 174.730 - 20 Y CA 58.130 - 20 Y CB 39.251 - 20 Y N 119.596 - 21 G HN 8.693 - 21 G HA2 3.782 - 21 G HA3 3.884 - 21 G C 173.219 - 21 G CA 45.738 - 21 G N 108.496 - 22 E HN 8.261 - 22 E HA 3.991 - 22 E C 176.060 - 22 E CA 56.649 - 22 E CB 28.237 - 22 E CG 36.291 - 22 E N 121.758 - 23 M HN 8.314 - 23 M HA 5.505 - 23 M C 175.087 - 23 M CA 53.053 - 23 M CB 34.556 - 23 M CG 31.646 - 23 M N 123.588 - 24 I HN 9.669 - 24 I HA 4.775 - 24 I C 171.939 - 24 I CA 58.352 - 24 I CB 42.768 - 24 I N 121.438 - 25 G HN 8.327 - 25 G HA2 2.622 - 25 G HA3 4.790 - 25 G C 172.542 - 25 G CA 43.077 - 25 G N 115.673 - 26 C HN 8.703 - 26 C HA 4.548 - 26 C C 177.007 - 26 C CA 60.409 - 26 C CB 32.091 - 26 C N 125.824 - 27 D HN 8.960 - 27 D HA 4.675 - 27 D C 176.445 - 27 D CA 56.805 - 27 D CB 40.898 - 27 D N 126.835 - 28 N HN 8.801 - 28 N HA 5.221 - 28 N CA 50.894 - 28 N CB 38.651 - 28 N N 122.422 - 29 P HA 4.428 - 29 P C 176.749 - 29 P CA 64.345 - 29 P CB 32.042 - 30 D HN 7.254 - 30 D HA 4.768 - 30 D C 175.094 - 30 D CA 53.094 - 30 D CB 41.212 - 30 D N 114.787 - 31 C HN 7.684 - 31 C HA 3.703 - 31 C C 176.730 - 31 C CA 62.986 - 31 C CB 30.691 - 31 C N 124.672 - 32 S HN 8.566 - 32 S HA 4.398 - 32 S C 174.630 - 32 S CA 60.500 - 32 S CB 63.841 - 32 S N 122.562 - 33 I HN 8.387 - 33 I HA 4.152 - 33 I C 177.686 - 33 I CA 63.278 - 33 I CB 39.910 - 34 E HN 9.256 - 34 E HA 3.810 - 34 E C 175.840 - 34 E CA 62.853 - 34 E CB 30.023 - 34 E CG 36.534 - 34 E N 119.305 - 35 W HN 8.056 - 35 W HA 5.354 - 35 W C 174.825 - 35 W CA 56.057 - 35 W CB 33.379 - 35 W N 120.567 - 36 F HN 9.233 - 36 F HA 4.905 - 36 F C 176.176 - 36 F CA 56.134 - 36 F CB 42.730 - 36 F N 116.935 - 37 H HN 9.444 - 37 H HA 4.987 - 37 H C 178.166 - 37 H CA 57.989 - 37 H CB 30.878 - 37 H N 122.174 - 38 F HN 8.449 - 38 F HA 3.958 - 38 F C 178.692 - 38 F CA 60.740 - 38 F CB 37.739 - 38 F N 123.732 - 39 A HN 9.102 - 39 A HA 4.325 - 39 A C 181.189 - 39 A CA 55.328 - 39 A CB 18.294 - 39 A N 116.012 - 40 C HN 7.386 - 40 C HA 4.265 - 40 C C 176.891 - 40 C CA 62.545 - 40 C CB 30.522 - 40 C N 116.616 - 41 V HN 7.375 - 41 V HA 4.739 - 41 V C 175.755 - 41 V CA 60.027 - 41 V CB 31.744 - 42 G HN 7.577 - 42 G HA2 3.888 - 42 G HA3 4.018 - 42 G C 174.602 - 42 G CA 46.880 - 42 G N 108.413 - 43 L HN 7.860 - 43 L HA 4.551 - 43 L C 177.098 - 43 L CA 53.844 - 43 L CB 44.020 - 43 L CG 26.135 - 43 L N 119.140 - 44 T HN 8.811 - 44 T HA 4.460 - 44 T C 174.348 - 44 T CA 62.247 - 44 T CB 70.021 - 44 T N 110.440 - 45 T HN 7.455 - 45 T HA 4.571 - 45 T C 172.827 - 45 T CA 60.196 - 45 T CB 71.019 - 45 T N 114.478 - 46 K HN 8.685 - 46 K HA 4.011 - 46 K CA 55.334 - 46 K CB 33.124 - 46 K CG 24.810 - 46 K N 125.646 - 47 P HA 4.410 - 47 P C 176.246 - 47 P CA 62.956 - 47 P CB 32.241 - 47 P CG 27.344 - 48 R HN 8.576 - 48 R HA 4.337 - 48 R C 177.025 - 48 R CA 56.310 - 48 R CB 30.387 - 48 R CG 27.249 - 48 R N 120.834 - 49 G HN 8.100 - 49 G HA2 3.953 - 49 G HA3 4.049 - 49 G C 173.182 - 49 G CA 44.332 - 49 G N 110.058 - 50 K HN 8.203 - 50 K HA 4.289 - 50 K C 176.458 - 50 K CA 56.304 - 50 K CB 33.743 - 50 K CG 25.322 - 50 K N 119.707 - 51 W HN 9.630 - 51 W HA 4.370 - 51 W C 172.081 - 51 W CA 58.917 - 51 W CB 31.272 - 51 W N 125.943 - 52 F HN 6.967 - 52 F HA 5.025 - 52 F C 173.746 - 52 F CA 54.262 - 52 F CB 41.732 - 52 F N 123.083 - 53 C HN 8.739 - 53 C HA 3.576 - 53 C CA 57.613 - 53 C CB 30.395 - 53 C N 125.022 - 54 P HA 4.132 - 54 P C 178.930 - 54 P CA 66.086 - 54 P CB 32.086 - 55 R HN 8.210 - 55 R HA 4.188 - 55 R C 178.913 - 55 R CA 58.885 - 55 R CB 30.476 - 55 R CG 27.138 - 55 R N 117.736 - 56 C HN 8.761 - 56 C HA 3.908 - 56 C C 178.276 - 56 C CA 63.918 - 56 C CB 29.739 - 56 C N 124.191 - 59 E HN 7.774 - 59 E HA 4.125 - 59 E C 177.200 - 59 E CA 57.818 - 59 E CB 30.020 - 59 E CG 36.256 - 59 E N 118.665 - 60 R HN 7.723 - 60 R HA 4.150 - 60 R C 176.365 - 60 R CA 56.483 - 60 R CB 30.361 - 60 R CG 27.085 - 60 R N 118.813 - 61 K HN 7.784 - 61 K HA 4.219 - 61 K C 176.390 - 61 K CA 56.541 - 61 K CB 32.901 - 61 K CG 24.782 - 61 K N 120.512 - 62 K HN 8.064 - 62 K HA 4.257 - 62 K C 175.586 - 62 K CA 56.521 - 62 K CB 32.957 - 62 K CG 24.777 - 62 K N 122.124 - 63 K HN 7.890 - 63 K HA 4.140 - 63 K CB 33.735 - 63 K N 127.526 - -S2 -2 0.242646856074 D -3 0.287502519166 M -4 0.346001655637 P -5 0.405776080595 V -6 0.416250838401 D -7 0.418676781284 P -8 0.466320325691 N -10 0.709998978613 P -11 0.81509565976 T -12 0.853462498305 Y -13 0.855225151356 C -14 0.829861308247 L -15 0.822956428481 C -16 0.819689917903 H -17 0.826505524839 Q -18 0.797527342576 V -19 0.751500328461 S -20 0.69942433997 Y -21 0.706467847131 G -22 0.765683123057 E -23 0.862796222556 M -24 0.915899164907 I -25 0.919470621837 G -26 0.894226431094 C -27 0.852665079397 D -28 0.773564571661 N -29 0.769077425704 P -30 0.782162594236 D -31 0.849006632322 C -32 0.853289415137 S -33 0.865936204307 I -34 0.878780560652 E -35 0.896814027198 W -36 0.907218156651 F -37 0.914081423376 H -38 0.9162220967 F -39 0.910643475037 A -40 0.887534938965 C -41 0.85044466865 V -42 0.782202783608 G -43 0.743327029678 L -44 0.721905208144 T -45 0.730510912553 T -46 0.672189455724 K -47 0.585319061666 P -48 0.48552216278 R -49 0.525393809641 G -50 0.623466147297 K -51 0.828875145125 W -52 0.880142984474 F -53 0.891642155345 C -54 0.892820928165 P -55 0.899956073615 R -56 0.914835310562 C -59 0.780757902236 E -60 0.635495089067 R -61 0.544043139695 K -62 0.525364266583 K -63 0.545497337041 K - -pH -6.50 diff --git a/train_model/shifts/7216.tab b/train_model/shifts/7216.tab deleted file mode 100644 index 40d76ef..0000000 --- a/train_model/shifts/7216.tab +++ /dev/null @@ -1,1158 +0,0 @@ -REMARK 31 S HN 8.380 20.230 7.874 -REMARK 31 S C 174.000 20.230 7.874 -REMARK 31 S CA 57.554 20.230 7.874 -REMARK 31 S CB 63.054 20.230 7.874 -REMARK 31 S N 116.700 20.230 7.874 -REMARK 32 I HN 7.800 23.323 7.874 -REMARK 32 I C 173.500 23.323 7.874 -REMARK 32 I CA 57.754 23.323 7.874 -REMARK 32 I CB 39.754 23.323 7.874 -REMARK 32 I N 124.100 23.323 7.874 -REMARK 33 P C 176.900 19.180 7.874 -REMARK 33 P CA 62.554 19.180 7.874 -REMARK 33 P CB 32.354 19.180 7.874 -REMARK 34 E HN 8.520 22.960 7.874 -REMARK 34 E C 177.200 22.960 7.874 -REMARK 34 E CA 58.054 22.960 7.874 -REMARK 34 E CB 29.954 22.960 7.874 -REMARK 34 E N 118.900 22.960 7.874 -REMARK 35 N HN 8.160 20.163 7.874 -REMARK 35 N C 173.800 20.163 7.874 -REMARK 35 N CA 52.254 20.163 7.874 -REMARK 35 N CB 37.454 20.163 7.874 -REMARK 35 N N 116.200 20.163 7.874 -REMARK 55 K HN 8.820 13.350 7.874 -REMARK 55 K C 176.100 13.350 7.874 -REMARK 55 K CA 54.854 13.350 7.874 -REMARK 55 K CB 33.954 13.350 7.874 -REMARK 55 K N 127.400 13.350 7.874 -REMARK 56 K HN 6.840 15.267 7.874 -REMARK 56 K C 175.500 15.267 7.874 -REMARK 56 K CA 52.454 15.267 7.874 -REMARK 56 K CB 34.354 15.267 7.874 -REMARK 56 K N 122.700 15.267 7.874 -REMARK 57 P C 177.900 15.373 7.874 -REMARK 57 P CA 64.654 15.373 7.874 -REMARK 57 P CB 31.854 15.373 7.874 -REMARK 100 S HN 7.950 14.687 7.874 -REMARK 100 S C 176.800 14.687 7.874 -REMARK 100 S CA 59.154 14.687 7.874 -REMARK 100 S CB 63.854 14.687 7.874 -REMARK 100 S N 110.900 14.687 7.874 -REMARK 101 Y HN 7.670 14.903 7.874 -REMARK 101 Y C 177.100 14.903 7.874 -REMARK 101 Y CA 59.654 14.903 7.874 -REMARK 101 Y CB 37.754 14.903 7.874 -REMARK 101 Y N 118.500 14.903 7.874 -REMARK 247 R HN 8.090 13.947 7.874 -REMARK 247 R C 175.400 13.947 7.874 -REMARK 247 R CA 54.954 13.947 7.874 -REMARK 247 R CB 29.154 13.947 7.874 -REMARK 247 R N 121.200 13.947 7.874 -REMARK 248 N HN 7.280 21.673 7.874 -REMARK 248 N C 180.400 21.673 7.874 -REMARK 248 N CA 55.054 21.673 7.874 -REMARK 248 N CB 39.454 21.673 7.874 -REMARK 248 N N 126.100 21.673 7.874 - -DATA SEQUENCE MARTFFVGGN FKLNGSKQSI KEIVERLNTA SIPENVEVVI CPPATYLDYS -DATA SEQUENCE VSLVKKPQVT VGAQNAYLKA SGAFTGENSV DQIKDVGAKY VILGHSERRS -DATA SEQUENCE YFHEDDKFIA DKTKFALGQG VGVILCIGET LEEKKAGKTL DVVERQLNAV -DATA SEQUENCE LEEVKDFTNV VVAYEPVWAI GTGLAATPED AQDIHASIRK FLASKLGDKA -DATA SEQUENCE ASELRILYGG SANGSNAVTF KDKADVDGFL VGGASLKPEF VDIINSRN - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 4 T HN 9.060 - 4 T C 173.700 - 4 T CA 64.084 - 4 T CB 69.964 - 4 T N 125.000 - 5 F HN 8.650 - 5 F C 173.000 - 5 F CA 57.504 - 5 F CB 39.964 - 5 F N 131.400 - 6 F HN 7.530 - 6 F C 174.300 - 6 F CA 54.804 - 6 F CB 41.864 - 6 F N 130.300 - 8 G C 173.300 - 8 G CA 43.154 - 9 G HN 9.710 - 9 G C 171.800 - 9 G CA 46.054 - 9 G N 113.500 - 10 N HN 9.160 - 10 N C 173.700 - 10 N CA 51.304 - 10 N CB 37.964 - 10 N N 124.300 - 11 F C 175.800 - 11 F CA 56.404 - 11 F CB 37.264 - 12 K HN 8.000 - 12 K C 175.500 - 12 K CA 57.544 - 12 K CB 31.464 - 12 K N 116.700 - 13 L HN 7.830 - 13 L C 174.700 - 13 L CA 51.974 - 13 L CB 42.314 - 13 L N 127.100 - 14 N HN 7.600 - 14 N C 172.800 - 14 N CA 52.904 - 14 N CB 44.364 - 14 N N 117.800 - 15 G HN 8.300 - 15 G C 171.200 - 15 G CA 42.754 - 15 G N 106.500 - 16 S HN 7.430 - 16 S C 174.200 - 16 S CA 55.304 - 16 S CB 67.264 - 16 S N 114.300 - 17 K HN 10.130 - 17 K C 179.800 - 17 K CA 62.144 - 17 K CB 31.364 - 17 K N 124.400 - 18 Q HN 8.310 - 18 Q C 178.600 - 18 Q CA 58.844 - 18 Q CB 28.824 - 18 Q N 118.300 - 19 S HN 8.030 - 19 S C 177.900 - 19 S CA 60.604 - 19 S CB 62.864 - 19 S N 117.600 - 20 I HN 8.690 - 20 I C 177.300 - 20 I CA 65.324 - 20 I CB 37.234 - 20 I N 125.500 - 21 K HN 7.790 - 21 K C 177.900 - 21 K CA 60.144 - 21 K CB 31.964 - 21 K N 121.600 - 22 E HN 7.090 - 22 E C 179.700 - 22 E CA 59.244 - 22 E CB 29.824 - 22 E N 117.200 - 23 I HN 7.880 - 23 I C 178.800 - 23 I CA 65.124 - 23 I CB 39.734 - 23 I N 120.700 - 27 L C 178.100 - 27 L CA 57.674 - 27 L CB 42.214 - 28 N HN 8.530 - 28 N C 178.200 - 28 N CA 54.904 - 28 N CB 38.664 - 28 N N 115.900 - 29 T HN 7.560 - 29 T C 174.700 - 29 T CA 61.884 - 29 T CB 70.764 - 29 T N 109.800 - 30 A HN 7.620 - 30 A C 177.100 - 30 A CA 51.934 - 30 A CB 20.554 - 30 A N 127.300 - 36 V HN 6.880 - 36 V C 173.700 - 36 V CA 60.294 - 36 V CB 35.254 - 36 V N 115.900 - 37 E HN 8.470 - 37 E C 173.300 - 37 E CA 55.544 - 37 E CB 32.524 - 37 E N 126.500 - 38 V HN 8.130 - 38 V C 174.800 - 38 V CA 59.694 - 38 V CB 34.154 - 38 V N 124.200 - 43 P C 176.700 - 43 P CA 63.044 - 43 P CB 33.364 - 44 A HN 8.410 - 44 A C 178.900 - 44 A CA 54.734 - 44 A CB 17.554 - 44 A N 129.700 - 45 T HN 7.490 - 45 T C 175.000 - 45 T CA 63.984 - 45 T CB 69.964 - 45 T N 111.000 - 46 Y C 176.600 - 46 Y CA 56.104 - 46 Y CB 40.864 - 47 L HN 7.350 - 47 L C 176.500 - 47 L CA 59.874 - 47 L CB 43.814 - 47 L N 126.400 - 48 D HN 9.040 - 48 D C 177.800 - 48 D CA 56.504 - 48 D CB 41.664 - 48 D N 120.200 - 49 Y HN 9.010 - 49 Y C 178.900 - 49 Y CA 59.704 - 49 Y CB 39.764 - 49 Y N 119.400 - 51 V C 179.600 - 51 V CA 66.994 - 51 V CB 31.954 - 52 S HN 8.000 - 52 S C 175.300 - 52 S CA 61.104 - 52 S CB 63.564 - 52 S N 115.300 - 53 L HN 7.130 - 53 L C 178.600 - 53 L CA 54.974 - 53 L CB 45.714 - 53 L N 120.800 - 54 V HN 7.310 - 54 V C 177.100 - 54 V CA 65.594 - 54 V CB 32.854 - 54 V N 123.000 - 58 Q HN 8.790 - 58 Q C 174.300 - 58 Q CA 58.044 - 58 Q CB 29.224 - 58 Q N 116.200 - 59 V HN 7.510 - 59 V C 174.300 - 59 V CA 61.094 - 59 V CB 32.654 - 59 V N 120.500 - 60 T HN 8.840 - 60 T C 172.600 - 60 T CA 59.884 - 60 T CB 72.764 - 60 T N 119.700 - 61 V HN 8.670 - 61 V C 175.200 - 61 V CA 60.494 - 61 V CB 34.254 - 61 V N 121.400 - 62 G HN 8.930 - 62 G C 174.600 - 62 G CA 43.854 - 62 G N 114.200 - 63 A HN 8.230 - 63 A C 178.500 - 63 A CA 48.734 - 63 A CB 23.454 - 63 A N 118.000 - 64 Q HN 9.910 - 64 Q C 173.600 - 64 Q CA 57.244 - 64 Q CB 30.224 - 64 Q N 117.800 - 65 N HN 6.630 - 65 N C 173.700 - 65 N CA 53.304 - 65 N CB 40.664 - 65 N N 104.800 - 66 A HN 7.220 - 66 A C 174.400 - 66 A CA 51.834 - 66 A CB 22.054 - 66 A N 121.600 - 67 Y HN 7.980 - 67 Y C 175.500 - 67 Y CA 56.504 - 67 Y CB 39.464 - 67 Y N 115.400 - 68 L C 171.200 - 68 L CA 53.974 - 68 L CB 39.514 - 69 K HN 5.910 - 69 K C 176.800 - 69 K CA 53.244 - 69 K CB 36.964 - 69 K N 112.900 - 70 A HN 9.050 - 70 A C 178.300 - 70 A CA 53.234 - 70 A CB 20.654 - 70 A N 124.100 - 71 S HN 7.610 - 71 S C 172.900 - 71 S CA 56.304 - 71 S CB 66.164 - 71 S N 111.300 - 72 G HN 7.890 - 72 G C 173.500 - 72 G CA 43.554 - 72 G N 105.800 - 73 A HN 7.960 - 73 A C 174.200 - 73 A CA 50.734 - 73 A CB 15.754 - 73 A N 129.000 - 74 F HN 6.680 - 74 F C 174.300 - 74 F CA 53.804 - 74 F CB 39.164 - 74 F N 120.400 - 75 T HN 8.810 - 75 T C 175.800 - 75 T CA 66.984 - 75 T CB 70.664 - 75 T N 119.900 - 76 G HN 9.390 - 76 G C 174.400 - 76 G CA 45.454 - 76 G N 111.800 - 77 E HN 7.250 - 77 E C 175.600 - 77 E CA 54.944 - 77 E CB 32.524 - 77 E N 121.000 - 78 N HN 9.390 - 78 N C 174.300 - 78 N CA 51.004 - 78 N CB 38.964 - 78 N N 115.500 - 79 S HN 8.210 - 79 S C 177.400 - 79 S CA 53.004 - 79 S CB 64.964 - 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134 K N 122.900 - 135 K HN 8.810 - 135 K C 177.900 - 135 K CA 59.044 - 135 K CB 32.364 - 135 K N 121.100 - 136 A HN 7.150 - 136 A C 177.500 - 136 A CA 51.834 - 136 A CB 19.454 - 136 A N 119.100 - 137 G HN 7.860 - 137 G C 176.900 - 137 G CA 45.754 - 137 G N 108.300 - 138 K HN 7.950 - 138 K C 175.300 - 138 K CA 55.044 - 138 K CB 32.664 - 138 K N 117.200 - 140 L C 178.300 - 140 L CA 57.074 - 140 L CB 40.314 - 141 D HN 7.470 - 141 D C 179.600 - 141 D CA 57.104 - 141 D CB 41.064 - 141 D N 119.500 - 142 V HN 8.250 - 142 V C 177.900 - 142 V CA 66.894 - 142 V CB 32.254 - 142 V N 120.500 - 143 V HN 7.940 - 143 V C 178.700 - 143 V CA 65.694 - 143 V CB 31.654 - 143 V N 115.200 - 144 E HN 8.140 - 144 E C 178.200 - 144 E CA 59.444 - 144 E CB 28.124 - 144 E N 118.700 - 145 R HN 7.650 - 145 R C 180.100 - 145 R CA 59.844 - 145 R CB 29.864 - 145 R N 122.200 - 146 Q HN 8.450 - 146 Q C 180.600 - 146 Q CA 59.044 - 146 Q CB 29.424 - 146 Q N 119.500 - 147 L C 179.500 - 147 L CA 57.274 - 147 L CB 43.314 - 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0.877732757134 F -6 0.894685062741 F -8 0.896829795544 G -9 0.88330544714 G -10 0.865829192188 N -11 0.859086090551 F -12 0.866001946201 K -13 0.889011256354 L -14 0.906408512392 N -15 0.920916318233 G -16 0.924159925845 S -17 0.926964350025 K -18 0.914001967927 Q -19 0.905163379484 S -20 0.902722018408 I -21 0.911032327719 K -22 0.91837630416 E -23 0.913492762186 I -27 0.808718797578 L -28 0.784676567517 N -29 0.743190052323 T -30 0.733243055264 A -36 0.909378879269 V -37 0.886454976757 E -38 0.875138321634 V -43 0.673793089649 P -44 0.759609957217 A -45 0.812747172203 T -46 0.863936206864 Y -47 0.894561407739 L -48 0.914029681831 D -49 0.915086277422 Y -51 0.905330568564 V -52 0.889693340107 S -53 0.880058276247 L -54 0.876186584359 V -58 0.86076979894 Q -59 0.866247748237 V -60 0.873748183191 T -61 0.878048800698 V -62 0.880537835207 G -63 0.88767055843 A -64 0.890803465283 Q -65 0.88699498844 N -66 0.891660319485 A -67 0.901341371324 Y -68 0.917106018136 L -69 0.912108180366 K -70 0.885932913921 A -71 0.878572429042 S -72 0.8820860421 G -73 0.907804404342 A -74 0.907873920637 F -75 0.888064768738 T -76 0.851334856038 G -77 0.849808424265 E -78 0.866590597074 N -79 0.908496742184 S -80 0.917332574472 V -81 0.923447832116 D -82 0.91531314321 Q -83 0.919787711902 I -84 0.921210632214 K -85 0.915583872137 D -86 0.868620576416 V -87 0.787880086673 G -88 0.717496770491 A -93 0.897971943086 L -94 0.901980072287 G -95 0.919486258089 H -98 0.904287474268 R -99 0.890714596323 R -102 0.862883092332 F -103 0.854782645633 H -104 0.86896627145 E -105 0.889547209332 D -106 0.916655375155 D -107 0.914761593186 K -109 0.911801054357 I -110 0.924602430064 A -111 0.942092907594 D -117 0.884907009667 L -118 0.838182119379 G -119 0.82512060954 Q -120 0.819442282622 G -121 0.852735891185 V -122 0.863465321319 G -123 0.880998281206 V -127 0.904990694043 I -128 0.895617641887 G -129 0.890340808363 E -130 0.887381746323 T -131 0.896768598786 L -132 0.908126857936 E -133 0.910286939819 E 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0.91609843865 I -185 0.926959874381 H -186 0.924472344738 A -187 0.925297372974 S -192 0.879760269092 L -193 0.869923052267 A -194 0.848855916808 S -195 0.840155190716 K -196 0.853846055331 L -197 0.884282468977 G -198 0.912668952828 D -199 0.90948113604 K -200 0.893502915254 A -201 0.85029053005 A -202 0.825061786271 S -203 0.797411998116 E -204 0.796787154174 L -205 0.771610021969 R -211 0.760727324852 S -212 0.819137851393 A -213 0.828301237814 N -214 0.841078789984 G -215 0.854989202521 S -216 0.888829738019 N -217 0.895427659583 A -218 0.857961147424 V -219 0.829794271922 T -220 0.80970567724 F -221 0.837070440042 K -222 0.851805343014 D -223 0.874605451987 K -224 0.852508501046 A -225 0.849700911627 D -226 0.847305296692 V -227 0.877534713141 D -228 0.892400961753 G -229 0.896061176789 F -230 0.876801120872 L -231 0.858154271451 V -232 0.827903797081 G -234 0.787306841445 A -235 0.800357597369 S -236 0.830971296012 L -237 0.853067824802 K -238 0.861905969452 P -239 0.864810828184 E -240 0.88649211228 F -241 0.911675250294 V -242 0.932165769774 D -243 0.926146472725 I -244 0.906176989925 I -245 0.883566203039 N -246 0.872038838864 S - -pH -5.90 diff --git a/train_model/shifts/7219.tab b/train_model/shifts/7219.tab deleted file mode 100644 index fe6eea5..0000000 --- a/train_model/shifts/7219.tab +++ /dev/null @@ -1,1097 +0,0 @@ -REMARK 31 G HN 8.432 53.237 28.731 -REMARK 31 G HA2 3.978 53.237 28.731 -REMARK 31 G HA3 3.926 53.237 28.731 -REMARK 31 G C 173.510 53.237 28.731 -REMARK 31 G CA 45.350 53.237 28.731 -REMARK 31 G N 110.518 53.237 28.731 -REMARK 32 V HN 7.831 47.920 28.731 -REMARK 32 V HA 4.125 47.920 28.731 -REMARK 32 V C 175.454 47.920 28.731 -REMARK 32 V CA 62.086 47.920 28.731 -REMARK 32 V CB 32.941 47.920 28.731 -REMARK 32 V N 119.439 47.920 28.731 -REMARK 63 D HN 8.492 49.647 28.731 -REMARK 63 D HA 4.268 49.647 28.731 -REMARK 63 D CA 56.063 49.647 28.731 -REMARK 63 D CB 40.621 49.647 28.731 -REMARK 63 D N 124.171 49.647 28.731 -REMARK 64 E HN 8.356 53.567 28.731 -REMARK 64 E HA 4.259 53.567 28.731 -REMARK 64 E CA 56.185 53.567 28.731 -REMARK 64 E CB 29.497 53.567 28.731 -REMARK 64 E CG 36.740 53.567 28.731 -REMARK 64 E N 117.575 53.567 28.731 -REMARK 65 D HN 7.662 49.403 28.731 -REMARK 65 D HA 4.643 49.403 28.731 -REMARK 65 D CA 53.581 49.403 28.731 -REMARK 65 D CB 40.396 49.403 28.731 -REMARK 65 D N 118.876 49.403 28.731 -REMARK 169 S HA 4.530 49.903 28.731 -REMARK 169 S CA 58.354 49.903 28.731 -REMARK 169 S CB 64.081 49.903 28.731 - -DATA SEQUENCE MPGEVQASYL KSQSKLSDEG RLEPRKFHCK GVKVPRNFRL LEELEEGQKG -DATA SEQUENCE VGDGTVSWGL EDDEDMTLTR WTGMIIGPPR TIYENRIYSL KIECGPKYPE -DATA SEQUENCE APPFVRFVTK INMNGVNSSN GVVDPRAISV LAKWQNSYSI KVVLQELRRL -DATA SEQUENCE MMSKENMKLP QPPEGQCYSN -DATA SEQUENCE MMSKENMKLP QPPEGQCYSN - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M HA 4.857 - 1 M CA 53.399 - 1 M CB 32.433 - 1 M CG 32.178 - 1 M N 123.563 - 2 P HA 4.419 - 2 P C 177.154 - 2 P CA 63.758 - 2 P CB 32.152 - 2 P CG 27.471 - 3 G HN 8.518 - 3 G HA2 3.956 - 3 G C 173.911 - 3 G CA 45.472 - 3 G N 109.810 - 4 E HN 8.093 - 4 E HA 4.314 - 4 E C 176.432 - 4 E CA 56.740 - 4 E CB 30.426 - 4 E CG 36.385 - 4 E N 120.861 - 5 V HN 8.148 - 5 V HA 4.059 - 5 V C 175.996 - 5 V CA 62.733 - 5 V CB 32.701 - 5 V N 121.736 - 6 Q HN 8.379 - 6 Q HA 4.283 - 6 Q C 175.620 - 6 Q CA 56.109 - 6 Q CB 29.296 - 6 Q CG 33.872 - 6 Q N 124.194 - 7 A HN 8.304 - 7 A HA 4.250 - 7 A C 177.708 - 7 A CA 53.297 - 7 A CB 19.164 - 7 A N 125.307 - 8 S HN 8.206 - 8 S HA 4.321 - 8 S C 174.502 - 8 S CA 58.962 - 8 S CB 63.519 - 8 S N 114.951 - 9 Y HN 7.966 - 9 Y HA 4.542 - 9 Y C 175.635 - 9 Y CA 58.464 - 9 Y CB 38.378 - 9 Y N 122.041 - 10 L HN 7.900 - 10 L HA 4.221 - 10 L C 177.188 - 10 L CA 55.611 - 10 L CB 42.260 - 10 L CG 26.697 - 10 L N 122.749 - 11 K HN 8.059 - 11 K HA 4.271 - 11 K C 176.576 - 11 K CA 56.932 - 11 K CB 32.861 - 11 K CG 24.823 - 11 K N 121.672 - 12 S HN 8.145 - 12 S HA 4.412 - 12 S CA 58.871 - 12 S CB 63.634 - 12 S N 116.338 - 13 Q HN 8.274 - 13 Q HA 4.349 - 13 Q CA 56.275 - 13 Q CB 29.394 - 13 Q CG 33.881 - 13 Q N 122.135 - 14 S HN 8.223 - 14 S HA 4.434 - 14 S CA 58.748 - 14 S CB 63.891 - 14 S N 116.883 - 15 K HN 8.266 - 15 K HA 4.366 - 15 K C 176.423 - 15 K CA 56.318 - 15 K CB 33.044 - 15 K CG 24.630 - 15 K N 123.312 - 16 L HN 8.205 - 16 L HA 4.367 - 16 L CA 55.453 - 16 L CB 42.386 - 16 L CG 26.936 - 16 L N 123.073 - 17 S HN 8.225 - 17 S HA 4.447 - 17 S CA 58.390 - 17 S CB 63.914 - 17 S N 116.230 - 18 D HN 8.341 - 18 D HA 4.625 - 18 D CA 54.802 - 18 D CB 41.250 - 18 D N 122.735 - 19 E HN 8.358 - 19 E HA 4.225 - 19 E C 176.840 - 19 E CA 57.360 - 19 E CB 30.005 - 19 E CG 36.385 - 19 E N 121.092 - 20 G HN 8.411 - 20 G HA2 3.793 - 20 G HA3 3.937 - 20 G C 173.876 - 20 G CA 45.690 - 20 G N 109.631 - 21 R HN 7.917 - 21 R HA 4.326 - 21 R C 175.690 - 21 R CA 56.217 - 21 R CB 30.916 - 21 R CG 27.065 - 21 R N 120.295 - 22 L HN 8.235 - 22 L HA 4.360 - 22 L CA 55.036 - 22 L CB 42.513 - 22 L CG 26.933 - 22 L N 123.379 - 23 E HN 8.251 - 23 E HA 4.587 - 23 E CA 54.456 - 23 E CB 30.040 - 23 E CG 36.133 - 23 E N 123.348 - 24 P HA 4.373 - 24 P CA 63.566 - 24 P CB 32.095 - 24 P CG 27.388 - 25 R HN 8.406 - 25 R HA 4.206 - 25 R CA 56.458 - 25 R CB 30.660 - 25 R CG 27.188 - 25 R N 120.870 - 26 K HN 8.176 - 26 K HA 4.231 - 26 K CA 56.449 - 26 K CB 33.127 - 26 K CG 24.746 - 26 K N 122.012 - 27 F HN 8.138 - 27 F HA 4.569 - 27 F CA 57.698 - 27 F CB 39.719 - 27 F N 120.687 - 28 H HN 7.000 - 28 H HA 4.607 - 28 H CA 56.263 - 28 H CB 31.027 - 30 K HA 4.280 - 30 K CA 56.786 - 30 K CB 32.953 - 30 K CG 24.788 - 33 K HN 8.329 - 33 K HA 4.360 - 33 K C 175.680 - 33 K CA 56.094 - 33 K CB 32.944 - 33 K CG 24.948 - 33 K N 125.510 - 34 V HN 8.304 - 34 V HA 4.379 - 34 V CA 60.014 - 34 V CB 33.066 - 34 V N 124.548 - 35 P HA 4.446 - 35 P C 177.029 - 35 P CA 63.774 - 35 P CB 32.571 - 36 R HN 8.602 - 36 R HA 4.044 - 36 R C 176.885 - 36 R CA 60.560 - 36 R CB 31.178 - 36 R N 124.050 - 37 N HN 8.432 - 37 N HA 4.341 - 37 N C 176.345 - 37 N CA 56.826 - 37 N CB 37.245 - 37 N N 115.589 - 38 F HN 7.577 - 38 F HA 4.330 - 38 F C 177.890 - 38 F CA 60.932 - 38 F CB 38.761 - 38 F N 118.586 - 39 R HN 8.080 - 39 R HA 4.451 - 39 R CA 57.506 - 39 R CB 28.504 - 39 R N 119.967 - 40 L HN 8.657 - 40 L HA 4.377 - 40 L CA 58.582 - 40 L CB 43.021 - 40 L CG 28.193 - 40 L N 120.115 - 41 L HN 8.275 - 41 L HA 4.332 - 41 L C 180.161 - 41 L CA 58.188 - 41 L CB 41.715 - 41 L CG 26.985 - 41 L N 120.916 - 42 E HN 7.802 - 42 E HA 4.263 - 42 E C 179.851 - 42 E CA 60.071 - 42 E CB 29.587 - 42 E CG 36.861 - 42 E N 122.187 - 43 E HN 8.501 - 43 E HA 4.455 - 43 E C 180.268 - 43 E CA 61.678 - 43 E CB 29.523 - 43 E CG 38.435 - 43 E N 120.728 - 44 L HN 9.103 - 44 L HA 4.592 - 44 L CA 58.821 - 44 L CB 42.890 - 44 L CG 27.301 - 44 L N 125.557 - 45 E HN 8.007 - 45 E HA 4.139 - 45 E C 179.252 - 45 E CA 59.665 - 45 E CB 29.495 - 45 E CG 36.284 - 45 E N 120.722 - 46 E HN 8.441 - 46 E HA 4.125 - 46 E C 178.721 - 46 E CA 59.700 - 46 E CB 30.040 - 46 E CG 36.832 - 46 E N 119.576 - 47 G HN 8.408 - 47 G HA2 2.324 - 47 G HA3 2.782 - 47 G C 175.558 - 47 G CA 45.357 - 47 G N 107.722 - 48 Q HN 7.887 - 48 Q HA 4.086 - 48 Q C 177.541 - 48 Q CA 57.875 - 48 Q CB 28.764 - 48 Q CG 34.270 - 48 Q N 119.640 - 49 K HN 7.623 - 49 K HA 4.175 - 49 K C 177.703 - 49 K CA 57.982 - 49 K CB 33.247 - 49 K CG 25.143 - 49 K N 119.289 - 50 G HN 7.854 - 50 G HA2 3.668 - 50 G HA3 4.115 - 50 G C 173.509 - 50 G CA 45.093 - 50 G N 107.391 - 51 V HN 8.321 - 51 V HA 4.484 - 51 V C 176.958 - 51 V CA 61.320 - 51 V CB 33.389 - 51 V N 116.106 - 52 G HN 8.705 - 52 G HA2 3.873 - 52 G HA3 4.163 - 52 G C 174.284 - 52 G CA 46.724 - 52 G N 112.997 - 53 D HN 8.170 - 53 D HA 4.630 - 53 D C 177.097 - 53 D CA 53.554 - 53 D CB 41.052 - 53 D N 119.914 - 54 G HN 8.342 - 54 G HA2 3.955 - 54 G HA3 4.085 - 54 G C 175.007 - 54 G CA 46.222 - 54 G N 107.836 - 55 T HN 8.103 - 55 T HA 4.028 - 55 T C 173.814 - 55 T CA 64.236 - 55 T CB 70.536 - 55 T N 110.175 - 56 V HN 7.285 - 56 V HA 5.483 - 56 V C 174.742 - 56 V CA 59.405 - 56 V CB 36.007 - 56 V N 111.420 - 57 S HN 8.901 - 57 S HA 4.747 - 57 S CA 57.778 - 57 S CB 65.359 - 57 S N 116.211 - 58 W HN 7.885 - 58 W HA 5.768 - 58 W CA 57.906 - 58 W CB 32.262 - 58 W N 119.913 - 59 G HN 8.579 - 59 G HA2 4.009 - 59 G HA3 4.353 - 59 G CA 45.157 - 59 G N 105.128 - 60 L HN 8.273 - 60 L HA 3.654 - 60 L CA 55.039 - 60 L CB 42.541 - 60 L CG 26.600 - 60 L N 122.013 - 61 E HN 8.419 - 61 E HA 3.916 - 61 E CA 59.049 - 61 E CB 30.308 - 61 E CG 36.959 - 61 E N 124.092 - 62 D HN 7.966 - 62 D HA 4.676 - 62 D CA 52.698 - 62 D CB 43.021 - 62 D N 117.965 - 66 M HN 8.603 - 66 M HA 4.395 - 66 M CA 56.456 - 66 M CB 32.056 - 66 M CG 32.368 - 66 M N 126.717 - 67 T HN 8.368 - 67 T HA 4.495 - 67 T CA 62.449 - 67 T CB 70.130 - 67 T N 109.888 - 68 L HN 7.770 - 68 L HA 3.638 - 68 L CA 56.417 - 68 L CB 39.897 - 68 L CG 27.295 - 68 L N 117.561 - 69 T HN 7.955 - 69 T HA 4.415 - 69 T CA 66.164 - 69 T CB 69.253 - 69 T N 113.918 - 70 R HN 7.134 - 70 R HA 4.916 - 70 R CA 57.211 - 70 R CB 31.002 - 70 R CG 28.525 - 70 R N 119.444 - 71 W HN 9.716 - 71 W HA 5.097 - 71 W CA 56.786 - 71 W CB 31.321 - 71 W N 127.044 - 72 T HN 9.880 - 72 T HA 5.236 - 72 T CA 60.051 - 72 T CB 70.628 - 72 T N 117.556 - 73 G HN 8.434 - 73 G HA2 5.480 - 73 G HA3 3.384 - 73 G CA 44.255 - 73 G N 108.192 - 74 M HN 8.993 - 74 M HA 5.744 - 74 M CA 54.691 - 74 M CB 36.387 - 74 M CG 32.041 - 74 M N 123.302 - 75 I HN 8.826 - 75 I HA 4.830 - 75 I CA 60.612 - 75 I CB 44.937 - 75 I N 122.002 - 76 I HN 8.579 - 76 I HA 4.814 - 76 I CA 60.343 - 76 I CB 37.707 - 76 I N 127.070 - 77 G HN 9.774 - 77 G HA2 4.220 - 77 G HA3 4.359 - 77 G CA 44.880 - 77 G N 117.971 - 78 P HA 4.887 - 78 P CA 61.739 - 78 P CB 31.021 - 79 P HA 4.449 - 79 P CA 62.708 - 79 P CB 32.643 - 79 P CG 27.270 - 80 R HN 9.149 - 80 R HA 3.910 - 80 R CA 57.487 - 80 R CB 26.626 - 80 R CG 27.930 - 80 R N 113.482 - 81 T HN 7.428 - 81 T HA 4.889 - 81 T CA 60.124 - 81 T CB 74.710 - 81 T N 105.716 - 82 I HN 8.607 - 82 I HA 4.225 - 82 I CA 60.632 - 82 I CB 39.955 - 82 I N 122.214 - 83 Y HN 7.324 - 83 Y HA 4.379 - 83 Y CA 56.849 - 83 Y CB 38.948 - 83 Y N 119.664 - 84 E HN 7.293 - 84 E HA 3.556 - 84 E CA 57.943 - 84 E CB 30.886 - 84 E CG 35.446 - 84 E N 118.970 - 85 N HN 8.534 - 85 N HA 4.227 - 85 N CA 55.376 - 85 N CB 37.443 - 85 N N 117.907 - 86 R HN 8.186 - 86 R HA 4.360 - 86 R CA 56.725 - 86 R CB 31.711 - 86 R CG 28.661 - 86 R N 121.831 - 87 I HN 8.105 - 87 I HA 4.438 - 87 I CA 60.735 - 87 I CB 38.609 - 87 I N 121.291 - 88 Y HN 9.349 - 88 Y HA 4.629 - 88 Y CA 58.386 - 88 Y CB 40.817 - 88 Y N 127.864 - 89 S HN 9.294 - 89 S HA 5.401 - 89 S CA 57.513 - 89 S CB 64.603 - 89 S N 117.857 - 90 L HN 9.143 - 90 L HA 5.212 - 90 L CA 56.324 - 90 L CB 46.579 - 90 L CG 29.661 - 90 L N 124.733 - 91 K HN 9.255 - 91 K HA 5.040 - 91 K CA 55.857 - 91 K CB 35.435 - 91 K CG 25.575 - 91 K N 121.765 - 92 I HN 8.705 - 92 I HA 5.043 - 92 I CA 59.950 - 92 I CB 42.769 - 92 I N 124.621 - 93 E HN 9.269 - 93 E HA 5.555 - 93 E CA 54.555 - 93 E CB 32.949 - 93 E CG 36.750 - 93 E N 126.981 - 94 C HN 9.343 - 94 C HA 4.083 - 94 C CA 58.266 - 94 C CB 27.871 - 94 C N 126.880 - 95 G HN 8.042 - 95 G HA2 4.093 - 95 G HA3 4.369 - 95 G CA 45.745 - 95 G N 111.536 - 96 P HA 4.303 - 96 P CA 65.086 - 96 P CB 32.691 - 96 P CG 27.124 - 97 K HN 8.693 - 97 K HA 4.570 - 97 K CA 54.882 - 97 K CB 32.699 - 97 K CG 25.374 - 97 K N 115.170 - 98 Y HN 7.754 - 98 Y HA 4.638 - 98 Y CA 57.848 - 98 Y CB 39.947 - 98 Y N 125.914 - 99 P HA 3.672 - 99 P CA 63.915 - 99 P CB 32.306 - 99 P CG 24.638 - 100 E HN 8.893 - 100 E HA 4.302 - 100 E CA 58.297 - 100 E CB 28.911 - 100 E CG 36.271 - 100 E N 125.659 - 101 A HN 7.153 - 101 A HA 4.522 - 101 A CA 48.207 - 101 A CB 20.720 - 101 A N 121.629 - 102 P CA 59.307 - 102 P CB 30.868 - 102 P CG 25.951 - 103 P HA 4.746 - 103 P CA 61.696 - 103 P CB 32.451 - 103 P CG 24.930 - 104 F HN 8.395 - 104 F HA 4.654 - 104 F CA 56.972 - 104 F CB 40.819 - 104 F N 120.374 - 105 V HN 8.341 - 105 V HA 4.512 - 105 V CA 61.253 - 105 V CB 34.724 - 105 V N 127.115 - 106 R HN 8.597 - 106 R HA 5.063 - 106 R CA 53.821 - 106 R CB 34.261 - 106 R CG 26.345 - 106 R N 123.067 - 107 F HN 9.649 - 107 F HA 4.469 - 107 F CA 60.018 - 107 F CB 39.708 - 107 F N 124.972 - 108 V HN 9.332 - 108 V HA 4.237 - 108 V CA 64.896 - 108 V CB 32.967 - 108 V N 123.295 - 109 T HN 7.558 - 109 T HA 4.511 - 109 T CA 63.355 - 109 T CB 70.808 - 109 T N 116.989 - 110 K HN 8.367 - 110 K HA 3.858 - 110 K CA 58.769 - 110 K CB 33.121 - 110 K CG 25.150 - 110 K N 122.029 - 111 I HN 8.000 - 111 I HA 4.299 - 111 I CA 60.261 - 111 I CB 41.800 - 111 I N 120.958 - 112 N HN 8.636 - 112 N HA 5.250 - 112 N CA 50.793 - 112 N CB 38.926 - 112 N N 125.229 - 113 M HN 8.907 - 113 M HA 4.076 - 113 M CA 56.301 - 113 M CB 37.100 - 113 M CG 31.986 - 113 M N 127.755 - 114 N HN 8.516 - 114 N HA 4.425 - 114 N CA 56.274 - 114 N CB 38.477 - 114 N N 125.859 - 115 G HN 8.627 - 115 G HA2 3.595 - 115 G HA3 4.195 - 115 G CA 45.212 - 115 G N 111.408 - 116 V HN 7.698 - 116 V HA 4.351 - 116 V CA 61.079 - 116 V CB 32.863 - 116 V N 118.774 - 117 N HN 8.732 - 117 N HA 4.542 - 117 N CA 54.627 - 117 N CB 39.037 - 117 N N 129.474 - 118 S HN 8.990 - 118 S HA 4.548 - 118 S CA 60.555 - 118 S CB 63.555 - 118 S N 123.718 - 119 S HN 8.927 - 119 S HA 4.709 - 119 S CA 60.244 - 119 S CB 64.006 - 119 S N 117.321 - 120 N HN 7.240 - 120 N HA 4.385 - 120 N CA 52.588 - 120 N CB 39.922 - 120 N N 117.244 - 121 G HN 7.889 - 121 G HA2 4.287 - 121 G HA3 3.327 - 121 G CA 46.770 - 121 G N 108.977 - 122 V HN 8.068 - 122 V HA 3.618 - 122 V CA 65.496 - 122 V CB 32.158 - 122 V N 122.497 - 123 V HN 8.194 - 123 V HA 4.186 - 123 V CA 62.461 - 123 V CB 32.109 - 123 V N 130.981 - 124 D HN 8.794 - 124 D HA 4.800 - 124 D CA 51.150 - 124 D CB 41.707 - 124 D N 129.887 - 125 P HA 4.269 - 125 P CA 64.131 - 125 P CB 32.252 - 125 P CG 27.173 - 126 R HN 7.904 - 126 R HA 4.016 - 126 R CA 57.446 - 126 R CB 30.002 - 126 R CG 27.097 - 126 R N 112.230 - 127 A HN 7.797 - 127 A HA 4.306 - 127 A CA 52.691 - 127 A CB 21.110 - 127 A N 119.362 - 128 I HN 7.087 - 128 I HA 4.509 - 128 I CA 57.712 - 128 I CB 38.033 - 128 I N 117.363 - 129 S HA 4.096 - 129 S CA 62.919 - 129 S CB 62.448 - 130 V HN 7.557 - 130 V HA 4.055 - 130 V CA 64.093 - 130 V CB 31.397 - 130 V N 114.155 - 131 L HN 7.035 - 131 L HA 4.835 - 131 L CA 56.355 - 131 L CB 41.859 - 131 L CG 27.480 - 131 L N 114.528 - 132 A HN 8.576 - 132 A HA 4.026 - 132 A CA 55.059 - 132 A CB 19.127 - 132 A N 125.236 - 133 K HN 8.229 - 133 K HA 4.717 - 133 K CA 53.673 - 133 K CB 31.079 - 133 K CG 24.628 - 133 K N 118.513 - 134 W HN 7.047 - 134 W HA 4.629 - 134 W CA 59.737 - 134 W CB 30.665 - 134 W N 122.651 - 135 Q HN 5.177 - 135 Q HA 4.260 - 135 Q CA 52.317 - 135 Q CB 31.694 - 135 Q CG 32.646 - 135 Q N 124.308 - 136 N HN 8.499 - 136 N HA 4.283 - 136 N CA 54.050 - 136 N CB 37.437 - 136 N N 117.295 - 137 S HN 6.601 - 137 S HA 4.223 - 137 S CA 57.656 - 137 S CB 63.023 - 137 S N 109.367 - 138 Y HN 7.253 - 138 Y HA 4.468 - 138 Y CA 53.813 - 138 Y CB 34.960 - 138 Y N 123.404 - 139 S HN 6.418 - 139 S HA 5.077 - 139 S CA 56.305 - 139 S CB 65.310 - 139 S N 108.079 - 140 I HN 9.657 - 140 I HA 2.975 - 140 I CA 67.050 - 140 I CB 37.702 - 140 I N 124.130 - 141 K HN 7.669 - 141 K HA 2.792 - 141 K CA 59.908 - 141 K CB 31.465 - 141 K CG 23.525 - 141 K N 118.359 - 142 V HN 6.927 - 142 V HA 3.571 - 142 V CA 65.767 - 142 V CB 32.415 - 142 V N 117.158 - 143 V HN 7.585 - 143 V HA 3.342 - 143 V CA 67.117 - 143 V CB 31.491 - 143 V N 119.522 - 144 L HN 8.012 - 144 L HA 3.850 - 144 L CA 58.243 - 144 L CB 41.366 - 144 L CG 26.690 - 144 L N 117.458 - 145 Q HN 8.668 - 145 Q HA 3.889 - 145 Q CA 59.472 - 145 Q CB 28.550 - 145 Q CG 35.201 - 145 Q N 116.719 - 146 E HN 8.278 - 146 E HA 4.341 - 146 E CA 58.534 - 146 E CB 28.819 - 146 E CG 35.907 - 146 E N 121.338 - 147 L HN 8.240 - 147 L HA 3.985 - 147 L CA 58.431 - 147 L CB 41.976 - 147 L CG 26.943 - 147 L N 120.798 - 148 R HN 7.915 - 148 R HA 4.189 - 148 R CA 59.403 - 148 R CB 29.579 - 148 R N 117.993 - 149 R HN 8.033 - 149 R HA 4.017 - 149 R CA 59.613 - 149 R CB 30.124 - 149 R CG 27.968 - 149 R N 119.410 - 150 L HN 8.368 - 150 L HA 4.112 - 150 L CA 57.695 - 150 L CB 41.594 - 150 L CG 27.200 - 150 L N 122.272 - 151 M HN 7.650 - 151 M HA 3.768 - 151 M CA 59.383 - 151 M CB 32.345 - 151 M CG 34.135 - 151 M N 122.641 - 152 M HN 7.261 - 152 M HA 4.458 - 152 M CA 55.396 - 152 M CB 33.763 - 152 M CG 32.704 - 152 M N 110.274 - 153 S HN 7.794 - 153 S HA 4.470 - 153 S CA 58.694 - 153 S CB 64.410 - 153 S N 115.882 - 154 K HA 4.062 - 154 K C 177.769 - 154 K CA 60.047 - 154 K CB 32.346 - 154 K CG 24.688 - 155 E HN 9.125 - 155 E HA 4.158 - 155 E CA 58.888 - 155 E CB 28.972 - 155 E CG 36.279 - 155 E N 117.145 - 156 N HN 7.530 - 156 N HA 5.280 - 156 N CA 54.313 - 156 N CB 41.055 - 156 N N 116.202 - 157 M HN 7.887 - 157 M HA 4.480 - 157 M CA 59.742 - 157 M CB 33.419 - 157 M CG 31.313 - 157 M N 114.129 - 158 K HN 8.535 - 158 K HA 4.484 - 158 K CA 55.138 - 158 K CB 33.053 - 158 K CG 25.315 - 158 K N 119.489 - 159 L HN 7.578 - 159 L HA 4.330 - 159 L CA 53.484 - 159 L CB 41.485 - 159 L CG 26.786 - 159 L N 125.627 - 160 P HA 4.346 - 160 P CA 62.961 - 160 P CB 31.830 - 160 P CG 27.718 - 161 Q HN 8.695 - 161 Q HA 4.618 - 161 Q CA 52.636 - 161 Q CB 30.221 - 161 Q CG 33.971 - 161 Q N 121.379 - 162 P HA 4.787 - 162 P CA 61.130 - 162 P CB 30.422 - 162 P CG 26.845 - 163 P HA 4.321 - 163 P CA 63.146 - 163 P CB 32.251 - 163 P CG 27.900 - 164 E HN 8.528 - 164 E HA 4.030 - 164 E CA 57.700 - 164 E CB 30.070 - 164 E CG 36.270 - 164 E N 123.285 - 165 G HN 8.937 - 165 G HA2 4.202 - 165 G HA3 3.741 - 165 G CA 45.399 - 165 G N 112.804 - 166 Q HN 7.459 - 166 Q HA 4.376 - 166 Q CA 56.378 - 166 Q CB 30.004 - 166 Q CG 34.530 - 166 Q N 119.594 - 167 C HN 8.666 - 167 C HA 5.223 - 167 C CA 57.419 - 167 C CB 31.582 - 167 C N 120.001 - 168 Y HN 8.412 - 168 Y HA 4.334 - 168 Y CA 60.233 - 168 Y CB 38.932 - 168 Y N 120.797 - 170 N HN 8.132 - 170 N HA 4.537 - 170 N CA 54.953 - 170 N CB 40.567 - 170 N N 126.147 - -S2 -1 0.100077300898 M -2 0.116747493451 P -3 0.14721720846 G -4 0.185987707917 E -5 0.192838040971 V -6 0.1956921119 Q -7 0.202711213509 A -8 0.23892025242 S -9 0.259189727867 Y -10 0.247978903995 L -11 0.199423288434 K -12 0.177388114381 S -13 0.150751625998 Q -14 0.146103401521 S -15 0.147533465398 K -16 0.22578426722 L -17 0.356540683763 S -18 0.511673191631 D -19 0.486645394486 E -20 0.400131387048 G -21 0.363818079228 R -22 0.369526226639 L -23 0.40991862287 E -24 0.291806880186 P -25 0.202696290094 R -26 0.204297593104 K -27 0.333826326351 F -28 0.539762757212 H -30 0.515627375555 K -33 0.346164802385 K -34 0.494300493893 V -35 0.623465093596 P -36 0.797132260001 R -37 0.850543347163 N -38 0.867851507899 F -39 0.861591021604 R -40 0.865245471789 L -41 0.876361768661 L -42 0.895789662331 E -43 0.906553899482 E -44 0.904996428328 L -45 0.901005867049 E -46 0.891615682993 E -47 0.879802994618 G -48 0.821121042583 Q -49 0.765507910166 K -50 0.70485263821 G -51 0.691764162038 V -52 0.664477806122 G -53 0.67925369626 D -54 0.725419610958 G -55 0.816160802904 T -56 0.890456427564 V -57 0.879675444531 S -58 0.856342915652 W -59 0.824974902083 G -60 0.815233512184 L -61 0.805369711484 E -62 0.766541074207 D -66 0.699637621864 M -67 0.75356529198 T -68 0.841230551637 L -69 0.865193114069 T -70 0.875917044831 R -71 0.881555331158 W -72 0.902026889553 T -73 0.912573862268 G -74 0.911695870946 M -75 0.888574098453 I -76 0.860685571434 I -77 0.833956210776 G -78 0.828370974237 P -79 0.84436226141 P -80 0.862036365008 R -81 0.862170362032 T -82 0.843079978928 I -83 0.84225967618 Y -84 0.839159282526 E -85 0.801587376428 N -86 0.685335430054 R -87 0.676308996504 I -88 0.712289168009 Y -89 0.846734406587 S -90 0.885415241438 L -91 0.902142462308 K -92 0.903917563725 I -93 0.886645260662 E -94 0.84247447817 C -95 0.810481048782 G -96 0.790085563746 P -97 0.800115495 K -98 0.804983515212 Y -99 0.823716992554 P -100 0.835733406643 E -101 0.848334001885 A -102 0.83385534288 P -103 0.822596940277 P -104 0.825664577119 F -105 0.852423871579 V -106 0.871014623527 R -107 0.851079975346 F -108 0.826759659656 V -109 0.799191831538 T -110 0.806198751941 K -111 0.813413397454 I -112 0.842559882899 N -113 0.844569645849 M -114 0.836091520501 N -115 0.797668094245 G -116 0.785247084977 V -117 0.778783364267 N -118 0.791403123458 S -119 0.796020889536 S -120 0.818722511956 N -121 0.832117692187 G -122 0.829440426963 V -123 0.766803419539 V -124 0.747909414287 D -125 0.735721006838 P -126 0.789367650999 R -127 0.825396824305 A -128 0.87251301047 I -129 0.888657911275 S -130 0.874790164533 V -131 0.869005766937 L -132 0.851420114952 A -133 0.862669683369 K -134 0.852788970799 W -135 0.858607945165 Q -136 0.851360892926 N -137 0.870769043451 S -138 0.898547175307 Y -139 0.932722710096 S -140 0.948461360792 I -141 0.94929346251 K -142 0.939382856468 V -143 0.929341297589 V -144 0.907203863873 L -145 0.884694176356 Q -146 0.857589083875 E -147 0.85504560323 L -148 0.852550823268 R -149 0.866692902212 R -150 0.858666706044 L -151 0.846722405696 M -152 0.816363887905 M -153 0.804731619206 S -154 0.81817740629 K -155 0.842769635255 E -156 0.855309015896 N -157 0.828064541585 M -158 0.723871738303 K -159 0.643436507092 L -160 0.609342341391 P -161 0.631800312195 Q -162 0.670467234439 P -163 0.679538279964 P -164 0.683718693044 E -165 0.68811254074 G -166 0.717958302096 Q -167 0.771272000263 C -168 0.803188508304 Y -170 0.804285355341 N - -pH -7.00 diff --git a/train_model/shifts/7220.tab b/train_model/shifts/7220.tab deleted file mode 100644 index 0bb7acf..0000000 --- a/train_model/shifts/7220.tab +++ /dev/null @@ -1,1046 +0,0 @@ -REMARK 4 I HN 8.424 25.310 12.811 -REMARK 4 I HA 4.320 25.310 12.811 -REMARK 4 I C 175.221 25.310 12.811 -REMARK 4 I CA 60.343 25.310 12.811 -REMARK 4 I CB 39.343 25.310 12.811 -REMARK 4 I N 123.050 25.310 12.811 -REMARK 5 V HN 8.140 20.597 12.811 -REMARK 5 V HA 4.230 20.597 12.811 -REMARK 5 V CA 61.773 20.597 12.811 -REMARK 5 V CB 31.773 20.597 12.811 -REMARK 5 V N 124.860 20.597 12.811 -REMARK 21 G HN 8.680 21.720 12.811 -REMARK 21 G HA2 4.120 21.720 12.811 -REMARK 21 G HA3 3.850 21.720 12.811 -REMARK 21 G C 174.031 21.720 12.811 -REMARK 21 G CA 46.033 21.720 12.811 -REMARK 21 G N 112.850 21.720 12.811 -REMARK 40 K HN 8.660 20.957 12.811 -REMARK 40 K HA 4.240 20.957 12.811 -REMARK 40 K C 177.191 20.957 12.811 -REMARK 40 K CA 56.863 20.957 12.811 -REMARK 40 K CB 30.663 20.957 12.811 -REMARK 40 K N 121.790 20.957 12.811 -REMARK 41 V HN 8.440 30.337 12.811 -REMARK 41 V HA 4.260 30.337 12.811 -REMARK 41 V C 175.221 30.337 12.811 -REMARK 41 V CA 61.313 30.337 12.811 -REMARK 41 V CB 33.233 30.337 12.811 -REMARK 41 V N 117.640 30.337 12.811 -REMARK 42 D HN 8.340 44.480 12.811 -REMARK 42 D HA 4.635 44.480 12.811 -REMARK 42 D C 177.071 44.480 12.811 -REMARK 42 D CA 53.473 44.480 12.811 -REMARK 42 D CB 42.203 44.480 12.811 -REMARK 42 D N 124.230 44.480 12.811 -REMARK 46 V HN 8.000 52.167 12.811 -REMARK 46 V HA 4.010 52.167 12.811 -REMARK 46 V C 176.661 52.167 12.811 -REMARK 46 V CA 63.103 52.167 12.811 -REMARK 46 V CB 31.913 52.167 12.811 -REMARK 46 V N 122.370 52.167 12.811 -REMARK 47 G HN 8.430 45.667 12.811 -REMARK 47 G HA2 3.640 45.667 12.811 -REMARK 47 G HA3 3.910 45.667 12.811 -REMARK 47 G C 173.651 45.667 12.811 -REMARK 47 G CA 45.243 45.667 12.811 -REMARK 47 G N 112.010 45.667 12.811 -REMARK 48 Q HN 8.170 30.847 12.811 -REMARK 48 Q HA 4.530 30.847 12.811 -REMARK 48 Q C 175.361 30.847 12.811 -REMARK 48 Q CA 54.723 30.847 12.811 -REMARK 48 Q CB 30.133 30.847 12.811 -REMARK 48 Q CG 34.520 30.847 12.811 -REMARK 48 Q N 118.550 30.847 12.811 -REMARK 68 K HN 7.970 29.133 12.811 -REMARK 68 K HA 4.420 29.133 12.811 -REMARK 68 K C 177.281 29.133 12.811 -REMARK 68 K CA 54.903 29.133 12.811 -REMARK 68 K CB 33.943 29.133 12.811 -REMARK 68 K N 122.280 29.133 12.811 -REMARK 69 K HN 8.400 35.947 12.811 -REMARK 69 K HA 4.020 35.947 12.811 -REMARK 69 K C 176.951 35.947 12.811 -REMARK 69 K CA 58.393 35.947 12.811 -REMARK 69 K CB 32.193 35.947 12.811 -REMARK 69 K CG 25.900 35.947 12.811 -REMARK 69 K N 121.540 35.947 12.811 -REMARK 70 E HN 8.510 32.893 12.811 -REMARK 70 E HA 4.170 32.893 12.811 -REMARK 70 E C 176.451 32.893 12.811 -REMARK 70 E CA 57.583 32.893 12.811 -REMARK 70 E CB 28.213 32.893 12.811 -REMARK 70 E CG 36.980 32.893 12.811 -REMARK 70 E N 116.130 32.893 12.811 -REMARK 81 D HN 7.800 26.950 12.811 -REMARK 81 D HA 4.620 26.950 12.811 -REMARK 81 D C 175.881 26.950 12.811 -REMARK 81 D CA 52.843 26.950 12.811 -REMARK 81 D CB 40.543 26.950 12.811 -REMARK 81 D N 109.020 26.950 12.811 -REMARK 82 Q HN 7.820 25.747 12.811 -REMARK 82 Q HA 4.630 25.747 12.811 -REMARK 82 Q C 173.751 25.747 12.811 -REMARK 82 Q CA 54.523 25.747 12.811 -REMARK 82 Q CB 32.843 25.747 12.811 -REMARK 82 Q CG 33.640 25.747 12.811 -REMARK 82 Q N 118.330 25.747 12.811 -REMARK 83 D HN 8.680 22.713 12.811 -REMARK 83 D HA 4.950 22.713 12.811 -REMARK 83 D C 176.221 22.713 12.811 -REMARK 83 D CA 54.643 22.713 12.811 -REMARK 83 D CB 41.303 22.713 12.811 -REMARK 83 D N 122.540 22.713 12.811 -REMARK 100 L HN 8.040 21.583 12.811 -REMARK 100 L HA 4.210 21.583 12.811 -REMARK 100 L C 174.891 21.583 12.811 -REMARK 100 L CA 54.723 21.583 12.811 -REMARK 100 L CB 42.743 21.583 12.811 -REMARK 100 L CG 27.520 21.583 12.811 -REMARK 100 L N 120.600 21.583 12.811 - -DATA SEQUENCE SKSIVLEPIY WNSSNSKFLP GQGLVLYPQI GDKLDIIcPK VDSKTVGQYE -DATA SEQUENCE YYKVYMVDKD QADRcTIKKE NTPLLNcAKP DQDIKFTIKF QEFSPNLWGL -DATA SEQUENCE EFQKNKDYYI ISTSNGSLEG LDNQEGGVcQ TRAMKILMKV GQDASSAGST -DATA SEQUENCE R - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 S HN 8.503 - 1 S HA 4.565 - 1 S C 174.321 - 1 S CA 58.653 - 1 S CB 63.743 - 1 S N 118.380 - 2 K HN 8.340 - 2 K HA 4.505 - 2 K C 176.301 - 2 K CA 55.923 - 2 K CB 33.123 - 2 K CG 24.443 - 2 K N 123.460 - 3 S HN 8.310 - 3 S HA 4.575 - 3 S C 174.071 - 3 S CA 58.483 - 3 S CB 63.843 - 3 S N 118.180 - 6 L HN 8.757 - 6 L HA 4.405 - 6 L C 176.211 - 6 L CA 54.993 - 6 L CB 42.223 - 6 L CG 28.593 - 6 L N 129.090 - 7 E HN 8.250 - 7 E HA 4.475 - 7 E C 173.531 - 7 E CA 54.683 - 7 E CB 28.943 - 7 E CG 36.043 - 7 E N 123.080 - 9 I HN 8.580 - 9 I HA 4.200 - 9 I C 174.851 - 9 I CA 58.443 - 9 I CB 38.743 - 9 I N 120.880 - 10 Y HN 8.020 - 10 Y HA 5.165 - 10 Y CA 57.343 - 10 Y CB 37.843 - 10 Y N 126.490 - 11 W HN 9.540 - 11 W HA 4.155 - 11 W CA 56.843 - 11 W CB 25.563 - 11 W N 131.280 - 12 N HN 7.260 - 12 N HA 4.715 - 12 N CA 52.943 - 12 N CB 41.743 - 12 N N 119.960 - 13 S HN 10.360 - 13 S C 175.261 - 13 S N 121.700 - 14 S HN 8.340 - 14 S C 174.321 - 14 S CA 59.193 - 14 S CB 63.573 - 14 S N 117.670 - 15 N HN 7.710 - 15 N HA 4.775 - 15 N C 176.591 - 15 N CA 53.383 - 15 N CB 37.823 - 15 N N 120.590 - 16 S HN 8.720 - 16 S HA 4.485 - 16 S C 175.431 - 16 S CA 59.643 - 16 S CB 63.213 - 16 S N 124.240 - 17 K HN 8.380 - 17 K HA 4.125 - 17 K C 177.161 - 17 K CA 58.163 - 17 K CB 32.103 - 17 K CG 28.943 - 17 K N 119.960 - 18 F HN 6.726 - 18 F HA 4.245 - 18 F C 176.871 - 18 F CA 57.143 - 18 F CB 36.923 - 18 F N 115.100 - 19 L HN 7.620 - 19 L HA 4.675 - 19 L C 174.651 - 19 L CA 58.503 - 19 L CB 45.233 - 19 L N 127.790 - 22 Q HN 7.990 - 22 Q HA 4.665 - 22 Q C 175.801 - 22 Q CA 56.523 - 22 Q CB 33.303 - 22 Q CG 34.173 - 22 Q N 118.660 - 23 G HN 9.440 - 23 G HA2 4.630 - 23 G HA3 4.560 - 23 G C 173.341 - 23 G CA 45.743 - 23 G N 110.590 - 24 L HN 9.020 - 24 L HA 4.910 - 24 L C 174.641 - 24 L CA 54.363 - 24 L CB 45.333 - 24 L CG 27.713 - 24 L N 128.250 - 25 V HN 8.426 - 25 V HA 5.045 - 25 V C 174.601 - 25 V CA 61.423 - 25 V CB 32.813 - 25 V N 127.700 - 26 L HN 8.910 - 26 L HA 4.805 - 26 L C 174.481 - 26 L CA 52.843 - 26 L CB 47.843 - 26 L CG 26.863 - 26 L N 126.480 - 27 Y HN 8.806 - 27 Y HA 4.905 - 27 Y C 173.791 - 27 Y CA 54.993 - 27 Y CB 37.743 - 27 Y N 120.080 - 28 P HA 4.345 - 28 P C 174.811 - 28 P CA 61.873 - 28 P CB 30.673 - 28 P CG 28.483 - 29 Q HN 9.260 - 29 Q HA 4.315 - 29 Q C 175.841 - 29 Q CA 52.223 - 29 Q CB 29.343 - 29 Q CG 34.143 - 29 Q N 121.030 - 30 I HN 8.540 - 30 I HA 4.055 - 30 I C 178.401 - 30 I CA 60.173 - 30 I CB 34.023 - 30 I N 120.310 - 31 G HN 9.280 - 31 G HA2 3.620 - 31 G HA3 4.570 - 31 G C 174.481 - 31 G CA 44.443 - 31 G N 118.340 - 32 D HN 8.230 - 32 D HA 5.175 - 32 D C 175.511 - 32 D CA 54.943 - 32 D CB 41.923 - 32 D N 122.460 - 33 K HN 8.278 - 33 K HA 5.555 - 33 K C 173.791 - 33 K CA 55.103 - 33 K CB 36.613 - 33 K CG 24.703 - 33 K N 118.400 - 34 L HN 8.790 - 34 L HA 4.785 - 34 L C 173.341 - 34 L CA 53.633 - 34 L CB 48.343 - 34 L CG 27.403 - 34 L N 122.640 - 35 D HN 8.870 - 35 D HA 5.535 - 35 D C 174.771 - 35 D CA 52.943 - 35 D CB 42.113 - 35 D N 127.070 - 36 I HN 8.805 - 36 I HA 4.975 - 36 I C 175.101 - 36 I CA 60.163 - 36 I CB 39.343 - 36 I N 121.270 - 37 I HN 8.750 - 37 I HA 5.135 - 37 I C 176.441 - 37 I CA 59.823 - 37 I CB 42.753 - 37 I N 124.330 - 38 c HN 9.650 - 38 c HA 5.115 - 38 c CA 51.143 - 38 c N 127.130 - 39 P HA 4.815 - 39 P C 176.171 - 39 P CA 62.763 - 39 P CB 34.333 - 39 P CG 25.053 - 43 S HN 8.350 - 43 S HA 4.335 - 43 S C 175.391 - 43 S CA 60.533 - 43 S CB 62.943 - 43 S N 116.160 - 44 K HN 8.390 - 44 K HA 4.465 - 44 K C 177.191 - 44 K CA 56.823 - 44 K CB 32.253 - 44 K CG 24.963 - 44 K N 120.710 - 45 T HN 7.870 - 45 T HA 4.515 - 45 T C 174.461 - 45 T CA 61.603 - 45 T CB 69.743 - 45 T N 113.410 - 49 Y HN 8.420 - 49 Y HA 4.245 - 49 Y C 174.241 - 49 Y CA 58.943 - 49 Y CB 38.803 - 49 Y N 123.770 - 50 E CA 52.143 - 50 E CB 32.043 - 51 Y HN 7.420 - 51 Y HA 4.765 - 51 Y CA 54.363 - 51 Y CB 39.613 - 51 Y N 120.560 - 52 Y HA 5.035 - 52 Y C 174.611 - 52 Y CA 58.013 - 52 Y CB 45.153 - 53 K HN 8.480 - 53 K HA 4.615 - 53 K C 175.881 - 53 K CA 56.333 - 53 K CB 35.853 - 53 K CG 27.843 - 53 K N 120.070 - 54 V HN 8.380 - 54 V HA 4.255 - 54 V C 173.991 - 54 V CA 61.963 - 54 V CB 33.263 - 54 V N 128.140 - 55 Y HN 8.920 - 55 Y HA 4.775 - 55 Y C 173.831 - 55 Y CA 57.683 - 55 Y CB 43.443 - 55 Y N 124.930 - 56 M HN 9.155 - 56 M HA 5.645 - 56 M C 176.041 - 56 M CA 54.993 - 56 M CB 34.153 - 56 M CG 32.023 - 56 M N 123.110 - 57 V HN 8.990 - 57 V HA 5.085 - 57 V C 174.461 - 57 V CA 58.943 - 57 V CB 36.303 - 57 V N 119.610 - 58 D HA 5.025 - 58 D C 175.431 - 58 D CA 52.143 - 58 D CB 42.023 - 59 K HN 8.300 - 59 K HA 4.745 - 59 K C 177.031 - 59 K CA 59.903 - 59 K CB 33.383 - 59 K CG 24.953 - 59 K N 119.420 - 60 D HN 7.920 - 60 D HA 4.305 - 60 D C 178.381 - 60 D CA 57.543 - 60 D CB 41.043 - 60 D N 116.270 - 61 Q HN 7.602 - 61 Q HA 3.995 - 61 Q C 178.251 - 61 Q CA 59.733 - 61 Q CB 30.673 - 61 Q CG 36.543 - 61 Q N 117.100 - 62 A HN 7.890 - 62 A HA 4.075 - 62 A C 179.721 - 62 A CA 55.053 - 62 A CB 18.363 - 62 A N 121.050 - 63 D HN 8.780 - 63 D HA 4.265 - 63 D C 178.531 - 63 D CA 56.943 - 63 D CB 39.943 - 63 D N 118.090 - 64 R HN 7.390 - 64 R HA 4.405 - 64 R C 175.511 - 64 R CA 55.543 - 64 R CB 30.743 - 64 R CG 28.263 - 64 R N 115.230 - 65 c HN 7.930 - 65 c HA 4.271 - 65 c C 172.431 - 65 c CA 54.293 - 65 c CB 35.983 - 65 c N 119.120 - 66 T HN 8.210 - 66 T HA 5.235 - 66 T C 174.031 - 66 T CA 60.803 - 66 T CB 71.943 - 66 T N 113.490 - 67 I HN 8.000 - 67 I HA 4.395 - 67 I C 175.811 - 67 I CA 58.483 - 67 I CB 39.523 - 67 I N 118.660 - 71 N HN 7.820 - 71 N HA 4.915 - 71 N C 174.361 - 71 N CA 53.443 - 71 N CB 40.323 - 71 N N 119.770 - 72 T HN 8.730 - 72 T HA 4.165 - 72 T C 172.121 - 72 T CA 59.723 - 72 T CB 70.643 - 72 T N 118.400 - 74 L HN 8.535 - 74 L HA 3.815 - 74 L C 176.081 - 74 L CA 55.523 - 74 L CB 42.503 - 74 L CG 25.903 - 74 L N 122.570 - 75 L HN 6.660 - 75 L HA 4.475 - 75 L C 174.251 - 75 L CA 54.813 - 75 L CB 46.763 - 75 L CG 27.613 - 75 L N 112.070 - 76 N HN 9.180 - 76 N HA 4.530 - 76 N C 174.911 - 76 N CA 58.983 - 76 N CB 41.103 - 76 N N 122.100 - 77 c HN 9.340 - 77 c HA 4.805 - 77 c C 172.401 - 77 c CA 55.753 - 77 c CB 38.353 - 77 c N 122.040 - 78 A HN 7.017 - 78 A HA 5.195 - 78 A C 176.181 - 78 A CA 50.663 - 78 A CB 18.943 - 78 A N 124.490 - 80 P C 175.021 - 80 P CA 63.223 - 80 P CB 32.443 - 80 P CG 26.763 - 84 I HN 8.030 - 84 I HA 4.535 - 84 I C 173.541 - 84 I CA 60.443 - 84 I CB 39.663 - 84 I N 125.590 - 85 K HN 8.630 - 85 K HA 5.625 - 85 K C 174.911 - 85 K CA 54.273 - 85 K CB 37.103 - 85 K CG 24.193 - 85 K N 125.750 - 86 F HN 9.030 - 86 F HA 4.675 - 86 F C 173.231 - 86 F CA 57.943 - 86 F CB 43.723 - 86 F N 125.370 - 87 T HN 7.604 - 87 T HA 5.022 - 87 T C 173.011 - 87 T CA 61.433 - 87 T CB 70.103 - 87 T N 124.720 - 88 I HN 9.513 - 88 I HA 3.835 - 88 I C 174.161 - 88 I CA 60.943 - 88 I CB 39.283 - 88 I N 128.650 - 89 K HN 8.140 - 89 K HA 4.655 - 89 K C 176.481 - 89 K CA 54.543 - 89 K CB 33.043 - 89 K CG 25.693 - 89 K N 126.390 - 90 F HN 8.370 - 90 F HA 4.055 - 90 F C 174.031 - 90 F CA 58.393 - 90 F CB 36.783 - 90 F N 124.970 - 91 Q HN 7.650 - 91 Q HA 4.985 - 91 Q C 174.751 - 91 Q CA 53.473 - 91 Q CB 31.613 - 91 Q CG 32.883 - 91 Q N 123.610 - 92 E HN 8.930 - 92 E HA 4.975 - 92 E C 175.841 - 92 E CA 56.953 - 92 E CB 31.603 - 92 E CG 37.533 - 92 E N 121.470 - 93 F HN 7.830 - 93 F HA 4.825 - 93 F C 174.691 - 93 F CA 57.043 - 93 F CB 40.243 - 93 F N 116.270 - 94 S HN 8.840 - 94 S HA 4.815 - 94 S C 173.081 - 94 S CA 54.633 - 94 S CB 64.113 - 94 S N 120.220 - 95 P HA 4.435 - 95 P C 176.131 - 95 P CA 63.663 - 95 P CB 32.233 - 95 P CG 27.083 - 96 N HN 7.830 - 96 N HA 4.725 - 96 N C 175.171 - 96 N CA 52.483 - 96 N CB 39.513 - 96 N N 115.470 - 97 L HN 8.080 - 97 L HA 4.145 - 97 L C 176.891 - 97 L CA 56.213 - 97 L CB 41.723 - 97 L CG 26.493 - 97 L N 122.050 - 98 W HN 7.850 - 98 W HA 4.785 - 98 W C 176.361 - 98 W CA 57.223 - 98 W CB 28.613 - 98 W N 118.630 - 99 G HN 7.710 - 99 G HA2 3.920 - 99 G C 173.231 - 99 G CA 44.883 - 99 G N 109.620 - 101 E HN 7.740 - 101 E HA 4.625 - 101 E C 174.891 - 101 E CA 54.813 - 101 E CB 32.283 - 101 E CG 36.343 - 101 E N 119.990 - 102 F HN 8.550 - 102 F HA 4.675 - 102 F C 173.571 - 102 F CA 57.043 - 102 F CB 42.403 - 102 F N 120.550 - 103 Q HN 8.310 - 103 Q HA 4.840 - 103 Q C 174.651 - 103 Q CA 53.443 - 103 Q CB 31.833 - 103 Q CG 34.383 - 103 Q N 118.180 - 104 K HN 8.620 - 104 K HA 3.865 - 104 K C 176.651 - 104 K CA 58.033 - 104 K CB 33.293 - 104 K CG 26.043 - 104 K N 119.150 - 105 N HN 8.540 - 105 N HA 4.325 - 105 N C 173.291 - 105 N CA 55.003 - 105 N CB 36.743 - 105 N N 114.710 - 106 K HN 7.560 - 106 K HA 4.665 - 106 K C 173.081 - 106 K CA 55.173 - 106 K CB 35.533 - 106 K CG 26.013 - 106 K N 119.120 - 107 D HN 7.740 - 107 D HA 5.675 - 107 D C 175.511 - 107 D CA 52.243 - 107 D CB 42.113 - 107 D N 121.240 - 108 Y HN 8.680 - 108 Y HA 4.965 - 108 Y C 173.791 - 108 Y CA 56.993 - 108 Y CB 42.293 - 108 Y N 119.620 - 109 Y HN 8.180 - 109 Y HA 4.635 - 109 Y C 175.131 - 109 Y CA 57.133 - 109 Y CB 42.783 - 109 Y N 118.920 - 110 I HN 9.170 - 110 I HA 5.565 - 110 I C 176.361 - 110 I CA 59.343 - 110 I CB 41.463 - 110 I N 122.100 - 111 I HN 8.980 - 111 I HA 5.695 - 111 I C 174.091 - 111 I CA 59.443 - 111 I CB 44.973 - 111 I N 115.840 - 112 S HN 6.780 - 112 S HA 5.205 - 112 S C 173.791 - 112 S CA 58.213 - 112 S CB 67.413 - 112 S N 109.190 - 113 T HN 9.940 - 113 T HA 5.025 - 113 T C 174.941 - 113 T CA 61.903 - 113 T CB 67.243 - 113 T N 119.450 - 114 S HN 8.580 - 114 S HA 4.185 - 114 S C 173.641 - 114 S CA 60.083 - 114 S CB 63.213 - 114 S N 120.880 - 115 N HN 7.140 - 115 N HA 5.222 - 115 N C 176.181 - 115 N CA 52.543 - 115 N CB 38.623 - 115 N N 117.650 - 116 G HN 8.880 - 116 G HA2 3.270 - 116 G HA3 4.410 - 116 G C 174.801 - 116 G CA 44.943 - 116 G N 111.830 - 117 S HN 8.134 - 117 S HA 5.115 - 117 S C 176.171 - 117 S CA 57.223 - 117 S CB 66.073 - 117 S N 118.250 - 118 L HN 9.210 - 118 L HA 3.255 - 118 L C 179.421 - 118 L CA 59.193 - 118 L CB 40.693 - 118 L CG 26.383 - 118 L N 129.070 - 119 E HN 8.990 - 119 E HA 4.075 - 119 E C 177.631 - 119 E CA 58.993 - 119 E CB 28.163 - 119 E CG 36.533 - 119 E N 116.720 - 120 G HN 7.600 - 120 G HA2 4.460 - 120 G HA3 3.600 - 120 G C 175.391 - 120 G CA 44.173 - 120 G N 108.180 - 121 L HN 7.060 - 121 L HA 4.475 - 121 L C 179.461 - 121 L CA 58.443 - 121 L CB 44.003 - 121 L CG 26.553 - 121 L N 123.310 - 122 D HN 8.590 - 122 D HA 4.925 - 122 D C 174.831 - 122 D CA 54.393 - 122 D CB 40.613 - 122 D N 116.620 - 123 N HN 7.302 - 123 N HA 4.515 - 123 N C 177.891 - 123 N CA 55.173 - 123 N CB 38.543 - 123 N N 120.360 - 124 Q HN 9.060 - 124 Q HA 4.355 - 124 Q C 173.451 - 124 Q CA 56.843 - 124 Q CB 30.833 - 124 Q CG 34.603 - 124 Q N 124.230 - 125 E HN 7.090 - 125 E HA 5.456 - 125 E C 175.511 - 125 E CA 54.683 - 125 E CB 32.843 - 125 E CG 35.553 - 125 E N 115.700 - 126 G HN 9.590 - 126 G HA2 3.490 - 126 G HA3 4.280 - 126 G C 172.671 - 126 G CA 46.673 - 126 G N 115.230 - 127 G HN 8.700 - 127 G HA2 3.900 - 127 G C 176.071 - 127 G CA 45.513 - 127 G N 113.990 - 128 V HN 8.390 - 128 V HA 4.525 - 128 V C 179.091 - 128 V CA 66.363 - 128 V CB 31.543 - 128 V N 114.670 - 129 c HN 8.110 - 129 c HA 4.142 - 129 c C 173.571 - 129 c CA 60.593 - 129 c CB 35.643 - 129 c N 124.160 - 130 Q HN 7.270 - 130 Q HA 4.315 - 130 Q C 178.301 - 130 Q CA 57.313 - 130 Q CB 30.763 - 130 Q CG 33.943 - 130 Q N 119.090 - 131 T HN 9.150 - 131 T HA 4.275 - 131 T C 176.811 - 131 T CA 64.293 - 131 T CB 69.203 - 131 T N 110.380 - 132 R HN 7.660 - 132 R HA 4.795 - 132 R C 174.241 - 132 R CA 54.123 - 132 R CB 31.963 - 132 R CG 26.733 - 132 R N 119.400 - 133 A HN 6.950 - 133 A HA 4.105 - 133 A C 175.431 - 133 A CA 52.963 - 133 A CB 17.063 - 133 A N 119.490 - 134 M HN 7.150 - 134 M HA 3.305 - 134 M C 172.071 - 134 M CA 55.943 - 134 M CB 29.413 - 134 M CG 32.343 - 134 M N 117.000 - 135 K HN 7.710 - 135 K HA 5.655 - 135 K C 174.691 - 135 K CA 53.743 - 135 K CB 36.763 - 135 K CG 23.893 - 135 K N 121.240 - 136 I HN 9.810 - 136 I HA 5.415 - 136 I C 174.651 - 136 I CA 59.623 - 136 I CB 41.153 - 136 I N 121.540 - 137 L HN 8.910 - 137 L HA 4.795 - 137 L C 173.991 - 137 L CA 53.293 - 137 L CB 43.003 - 137 L CG 26.193 - 137 L N 130.530 - 138 M HN 9.270 - 138 M HA 4.575 - 138 M C 173.581 - 138 M CA 53.643 - 138 M CB 34.143 - 138 M CG 32.133 - 138 M N 124.180 - 139 K HN 8.630 - 139 K HA 4.765 - 139 K C 175.771 - 139 K CA 55.443 - 139 K CB 27.803 - 139 K N 128.190 - 140 V HN 7.730 - 140 V HA 4.055 - 140 V C 175.471 - 140 V CA 63.893 - 140 V CB 30.763 - 140 V N 122.070 - 141 G HN 9.620 - 141 G HA2 3.703 - 141 G HA3 4.250 - 141 G C 173.121 - 141 G CA 46.143 - 141 G N 115.490 - 142 Q HN 7.280 - 142 Q HA 4.695 - 142 Q C 174.011 - 142 Q CA 55.083 - 142 Q CB 31.963 - 142 Q CG 35.023 - 142 Q N 117.750 - 143 D HN 8.510 - 143 D HA 4.625 - 143 D C 175.801 - 143 D CA 53.383 - 143 D CB 42.743 - 143 D N 119.570 - 144 A HN 8.270 - 144 A HA 3.525 - 144 A C 178.451 - 144 A CA 53.073 - 144 A CB 18.293 - 144 A N 126.940 - 145 S HN 8.300 - 145 S HA 4.415 - 145 S C 175.101 - 145 S CA 59.383 - 145 S CB 63.483 - 145 S N 114.280 - 146 S HN 8.020 - 146 S HA 4.525 - 146 S C 174.571 - 146 S CA 58.653 - 146 S CB 63.663 - 146 S N 117.480 - 147 A HN 8.100 - 147 A HA 4.425 - 147 A C 178.271 - 147 A CA 52.803 - 147 A CB 18.943 - 147 A N 125.850 - 148 G HN 8.300 - 148 G HA2 3.650 - 148 G HA3 3.970 - 148 G C 174.281 - 148 G CA 45.333 - 148 G N 108.000 - 149 S HN 8.160 - 149 S HA 4.635 - 149 S C 174.801 - 149 S CA 58.343 - 149 S CB 63.943 - 149 S N 115.640 - 150 T HN 8.240 - 150 T HA 4.445 - 150 T C 173.681 - 150 T CA 61.963 - 150 T CB 69.833 - 150 T N 116.490 - 151 R HN 7.620 - 151 R HA 4.315 - 151 R C 180.921 - 151 R CA 57.583 - 151 R CB 31.193 - 151 R CG 29.543 - 151 R N 127.800 - -S2 -1 0.445864895385 S -2 0.456560796447 K -3 0.470724868686 S -6 0.535749690994 L -7 0.584925351895 E -9 0.773151060131 I -10 0.812652786232 Y -11 0.814942151346 W -12 0.746675860797 N -13 0.689284644801 S -14 0.630516769727 S -15 0.646900300134 N -16 0.697159760816 S -17 0.782750574556 K -18 0.840496366107 F -19 0.861003309148 L -22 0.829722542767 Q -23 0.851832927595 G -24 0.878682999 L -25 0.886245335851 V -26 0.869448407709 L -27 0.833843026165 Y -28 0.815545494755 P -29 0.816456581379 Q -30 0.830055466143 I -31 0.852698996052 G -32 0.873964656062 D -33 0.898647851248 K -34 0.899038095623 L -35 0.888137567112 D -36 0.884967972956 I -37 0.88619235361 I -38 0.887719068873 C -39 0.853501546026 P -43 0.604957337463 S -44 0.494058224285 K -45 0.448275847283 T -49 0.775591173139 Y -50 0.83596186792 E -51 0.847939332911 Y -52 0.837024461403 Y -53 0.816435979979 K -54 0.819507949187 V -55 0.843612935953 Y -56 0.870668342976 M -57 0.880325189954 V -58 0.87462900115 D -59 0.882385745849 K -60 0.894901346872 D -61 0.904214184255 Q -62 0.892587523139 A -63 0.886670049129 D -64 0.875885537166 R -65 0.878369381473 C -66 0.862438965177 T -67 0.844006476861 I -71 0.683134707109 N -72 0.709368085715 T -74 0.813445493439 L -75 0.867419341072 L -76 0.893336286014 N -77 0.904286942638 C -78 0.902056622356 A -80 0.887539223409 P -84 0.87816422433 I -85 0.887713298361 K -86 0.87573630759 F -87 0.866424831289 T -88 0.844091522082 I -89 0.839600465747 K -90 0.841039409709 F -91 0.847720308821 Q -92 0.832782200514 E -93 0.790541611036 F -94 0.740592543276 S -95 0.646615806682 P -96 0.602207417069 N -97 0.574446878202 L -98 0.61849883967 W -99 0.660755242694 G -101 0.770392681512 E -102 0.808547396638 F -103 0.840936709489 Q -104 0.850813605682 K -105 0.868671077789 N -106 0.875990016439 K -107 0.870684893221 D -108 0.868744552109 Y -109 0.881118125096 Y -110 0.91066573053 I -111 0.924279675837 I -112 0.900994334284 S -113 0.859436710511 T -114 0.824687339998 S -115 0.818383810852 N -116 0.842075627758 G -117 0.873102177369 S -118 0.892307747999 L -119 0.882369676247 E -120 0.856668903917 G -121 0.836769763918 L -122 0.81632490356 D -123 0.831091727558 N -124 0.846976666719 Q -125 0.875118907112 E -126 0.875869797256 G -127 0.872279173875 G -128 0.871790235011 V -129 0.863774944753 C -130 0.861694815315 Q -131 0.858741338417 T -132 0.874969598224 R -133 0.894420106896 A -134 0.917525991605 M -135 0.926594706141 K -136 0.921877193838 I -137 0.902870956888 L -138 0.86933842227 M -139 0.835791597768 K -140 0.815085875863 V -141 0.806184936371 G -142 0.802887461194 Q -143 0.751435666447 D -144 0.668138180649 A -145 0.467861435324 S -146 0.382300086203 S -147 0.325489252777 A -148 0.330433708826 G -149 0.26105930449 S -150 0.196874102757 T -151 0.158329177102 R - -pH -6.80 diff --git a/train_model/shifts/7234.tab b/train_model/shifts/7234.tab deleted file mode 100644 index 217b74f..0000000 --- a/train_model/shifts/7234.tab +++ /dev/null @@ -1,1292 +0,0 @@ -REMARK 61 D HN 7.894 19.603 11.007 -REMARK 61 D C 174.674 19.603 11.007 -REMARK 61 D CA 55.583 19.603 11.007 -REMARK 61 D CB 40.044 19.603 11.007 -REMARK 61 D N 120.927 19.603 11.007 -REMARK 191 P C 178.809 23.863 11.007 -REMARK 191 P CA 64.861 23.863 11.007 -REMARK 191 P CB 31.548 23.863 11.007 -REMARK 192 E HN 9.634 22.053 11.007 -REMARK 192 E C 176.824 22.053 11.007 -REMARK 192 E CA 60.197 22.053 11.007 -REMARK 192 E CB 28.502 22.053 11.007 -REMARK 192 E N 118.922 22.053 11.007 -REMARK 195 G HN 8.036 21.790 11.007 -REMARK 195 G C 172.576 21.790 11.007 -REMARK 195 G CA 44.270 21.790 11.007 -REMARK 195 G N 108.217 21.790 11.007 -REMARK 217 L HN 8.189 24.210 11.007 -REMARK 217 L C 179.909 24.210 11.007 -REMARK 217 L CA 57.671 24.210 11.007 -REMARK 217 L CB 41.566 24.210 11.007 -REMARK 217 L N 117.207 24.210 11.007 -REMARK 218 Q HN 7.835 40.983 11.007 -REMARK 218 Q C 177.714 40.983 11.007 -REMARK 218 Q CA 57.771 40.983 11.007 -REMARK 218 Q CB 28.589 40.983 11.007 -REMARK 218 Q N 118.304 40.983 11.007 -REMARK 219 K HN 7.522 61.480 11.007 -REMARK 219 K C 176.614 61.480 11.007 -REMARK 219 K CA 56.010 61.480 11.007 -REMARK 219 K CB 31.958 61.480 11.007 -REMARK 219 K N 118.013 61.480 11.007 -REMARK 220 Q HN 7.623 66.133 11.007 -REMARK 220 Q C 175.098 66.133 11.007 -REMARK 220 Q CA 55.778 66.133 11.007 -REMARK 220 Q CB 28.442 66.133 11.007 -REMARK 220 Q N 119.971 66.133 11.007 -REMARK 221 K HN 7.550 67.783 11.007 -REMARK 221 K C 181.486 67.783 11.007 -REMARK 221 K CA 57.871 67.783 11.007 -REMARK 221 K CB 33.012 67.783 11.007 -REMARK 221 K N 127.553 67.783 11.007 - -DATA SEQUENCE MFKAVLFDLD GVITDTAEYH FRAWKALAEE IGINGVDRQF NEQLKGVSRE -DATA SEQUENCE DSLQKILDLA DKKVSAEEFK ELAKRKNDNY VKMIQDVSPA DVYPGILQLL -DATA SEQUENCE KDLRSNKIKI ALASASKNGP FLLERMNLTG YFDAIADPAE VAASKPAPDI -DATA SEQUENCE FIAAAHAVGV APSESIGLED SQAGIQAIKD SGALPIGVGR PEDLGDDIVI -DATA SEQUENCE VPDTSHYTLE FLKEVWLQKQ K - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 F HN 5.266 - 2 F C 173.943 - 2 F CA 56.244 - 2 F CB 36.656 - 2 F N 117.375 - 3 K HN 8.746 - 3 K C 176.589 - 3 K CA 56.213 - 3 K CB 36.733 - 3 K N 116.464 - 4 A HN 7.658 - 4 A C 175.332 - 4 A CA 51.281 - 4 A CB 23.498 - 4 A N 121.179 - 5 V HN 8.674 - 5 V C 172.820 - 5 V CA 61.742 - 5 V CB 33.923 - 5 V N 120.110 - 6 L HN 9.353 - 6 L C 175.592 - 6 L CA 52.036 - 6 L CB 41.429 - 6 L N 126.299 - 7 F HN 9.580 - 7 F C 177.690 - 7 F CA 59.658 - 7 F CB 41.120 - 7 F N 123.104 - 8 D HN 7.397 - 8 D C 172.792 - 8 D CA 54.845 - 8 D CB 44.421 - 8 D N 122.909 - 9 L HN 7.840 - 9 L C 179.921 - 9 L CA 57.077 - 9 L CB 45.279 - 9 L N 120.370 - 10 D HN 9.708 - 10 D C 176.342 - 10 D CA 57.013 - 10 D CB 38.941 - 10 D N 124.727 - 11 G HN 8.852 - 11 G C 171.566 - 11 G CA 45.328 - 11 G N 117.188 - 12 V HN 7.805 - 12 V C 173.409 - 12 V CA 65.221 - 12 V CB 34.250 - 12 V N 119.381 - 13 I HN 8.728 - 13 I C 175.348 - 13 I CA 63.748 - 13 I CB 39.308 - 13 I N 115.953 - 14 T HN 7.233 - 14 T C 173.189 - 14 T CA 59.913 - 14 T CB 68.341 - 14 T N 110.373 - 15 D HN 8.010 - 15 D C 177.166 - 15 D CA 54.378 - 15 D CB 40.465 - 15 D N 127.718 - 16 T HN 7.758 - 16 T C 178.815 - 16 T CA 64.028 - 16 T CB 66.609 - 16 T N 108.996 - 17 A HN 7.186 - 17 A C 181.536 - 17 A CA 55.765 - 17 A CB 17.700 - 17 A N 124.267 - 18 E HN 8.078 - 18 E C 178.188 - 18 E CA 58.948 - 18 E CB 29.234 - 18 E N 122.304 - 19 Y HN 6.604 - 19 Y C 178.010 - 19 Y CA 60.051 - 19 Y CB 37.125 - 19 Y N 118.357 - 20 H HN 8.433 - 20 H C 177.600 - 20 H CA 61.695 - 20 H CB 31.913 - 20 H N 120.793 - 21 F HN 7.801 - 21 F C 176.614 - 21 F CA 60.162 - 21 F CB 38.325 - 21 F N 117.935 - 22 R HN 8.405 - 22 R C 179.942 - 22 R CA 59.695 - 22 R CB 30.786 - 22 R N 117.841 - 23 A HN 8.565 - 23 A C 180.433 - 23 A CA 55.120 - 23 A CB 18.921 - 23 A N 122.098 - 24 W HN 8.900 - 24 W C 178.582 - 24 W CA 60.044 - 24 W CB 29.801 - 24 W N 121.950 - 25 K HN 8.932 - 25 K C 178.075 - 25 K CA 60.294 - 25 K CB 32.749 - 25 K N 120.924 - 26 A HN 7.687 - 26 A C 180.741 - 26 A CA 54.832 - 26 A CB 18.136 - 26 A N 119.746 - 27 L HN 7.583 - 27 L C 178.705 - 27 L CA 57.385 - 27 L CB 42.011 - 27 L N 121.071 - 28 A HN 8.635 - 28 A C 179.940 - 28 A CA 55.662 - 28 A CB 18.517 - 28 A N 121.116 - 29 E HN 8.332 - 29 E C 180.673 - 29 E CA 59.482 - 29 E CB 29.238 - 29 E N 117.024 - 30 E HN 7.928 - 30 E C 178.945 - 30 E CA 59.586 - 30 E CB 29.891 - 30 E N 121.789 - 31 I HN 7.603 - 31 I C 175.926 - 31 I CA 61.354 - 31 I CB 38.072 - 31 I N 111.721 - 32 G HN 7.550 - 32 G C 174.462 - 32 G CA 45.812 - 32 G N 109.531 - 33 I HN 8.404 - 33 I C 175.070 - 33 I CA 61.675 - 33 I CB 39.569 - 33 I N 123.236 - 34 N HN 8.483 - 34 N C 175.386 - 34 N CA 53.114 - 34 N CB 40.133 - 34 N N 126.218 - 35 G HN 7.758 - 35 G C 174.040 - 35 G CA 44.731 - 35 G N 106.949 - 36 V HN 8.647 - 36 V C 173.580 - 36 V CA 63.007 - 36 V CB 29.089 - 36 V N 123.324 - 37 D HN 7.505 - 37 D C 176.377 - 37 D CA 51.196 - 37 D CB 42.401 - 37 D N 126.816 - 38 R HN 8.395 - 38 R C 178.667 - 38 R CA 60.214 - 38 R CB 29.523 - 38 R N 118.903 - 39 Q HN 8.007 - 39 Q C 179.941 - 39 Q CA 59.346 - 39 Q CB 28.361 - 39 Q N 119.950 - 40 F HN 8.882 - 40 F C 177.766 - 40 F CA 61.841 - 40 F CB 39.673 - 40 F N 125.310 - 41 N HN 8.625 - 41 N C 177.224 - 41 N CA 56.260 - 41 N CB 39.911 - 41 N N 114.924 - 42 E HN 7.432 - 42 E C 179.684 - 42 E CA 59.668 - 42 E CB 29.295 - 42 E N 118.389 - 43 Q HN 8.076 - 43 Q C 174.726 - 43 Q CA 56.987 - 43 Q CB 29.032 - 43 Q N 116.924 - 44 L HN 7.074 - 44 L C 179.573 - 44 L CA 54.279 - 44 L CB 41.369 - 44 L N 115.861 - 45 K HN 7.161 - 45 K C 176.717 - 45 K CA 59.767 - 45 K CB 33.948 - 45 K N 122.735 - 46 G HN 8.826 - 46 G C 171.011 - 46 G CA 45.368 - 46 G N 111.356 - 47 V HN 6.954 - 47 V C 176.248 - 47 V CA 62.047 - 47 V CB 32.048 - 47 V N 116.818 - 48 S HN 8.685 - 48 S C 174.366 - 48 S CA 59.022 - 48 S CB 65.953 - 48 S N 119.517 - 49 R HN 8.848 - 49 R C 178.022 - 49 R CA 60.622 - 49 R CB 32.368 - 49 R N 126.549 - 50 E HN 8.996 - 50 E C 178.523 - 50 E CA 61.891 - 50 E CB 28.706 - 50 E N 117.101 - 51 D HN 7.890 - 51 D C 179.182 - 51 D CA 57.232 - 51 D CB 40.086 - 51 D N 120.173 - 52 S HN 8.407 - 52 S C 173.836 - 52 S CA 62.613 - 52 S CB 63.697 - 52 S N 118.837 - 53 L HN 7.173 - 53 L C 178.129 - 53 L CA 57.284 - 53 L CB 39.901 - 53 L N 121.381 - 54 Q HN 8.196 - 54 Q C 177.426 - 54 Q CA 58.921 - 54 Q CB 29.123 - 54 Q N 117.640 - 55 K HN 7.666 - 55 K C 179.835 - 55 K CA 60.396 - 55 K CB 32.924 - 55 K N 118.034 - 56 I HN 7.535 - 56 I C 177.219 - 56 I CA 65.985 - 56 I CB 38.866 - 56 I N 121.009 - 57 L HN 8.454 - 57 L C 180.962 - 57 L CA 58.328 - 57 L CB 40.134 - 57 L N 119.366 - 58 D HN 8.647 - 58 D C 179.465 - 58 D CA 56.908 - 58 D CB 40.112 - 58 D N 119.450 - 59 L HN 7.664 - 59 L C 178.130 - 59 L CA 57.918 - 59 L CB 41.894 - 59 L N 123.589 - 60 A HN 6.997 - 60 A C 176.090 - 60 A CA 50.801 - 60 A CB 21.301 - 60 A N 118.834 - 62 K HN 7.878 - 62 K C 175.408 - 62 K CA 56.069 - 62 K CB 34.329 - 62 K N 118.800 - 63 K HN 8.508 - 63 K C 176.348 - 63 K CA 54.918 - 63 K CB 33.246 - 63 K N 126.855 - 64 V HN 8.417 - 64 V C 175.805 - 64 V CA 58.967 - 64 V CB 35.577 - 64 V N 116.665 - 65 S HN 9.019 - 65 S C 174.602 - 65 S CA 57.552 - 65 S CB 65.365 - 65 S N 119.620 - 66 A HN 8.912 - 66 A C 181.038 - 66 A CA 55.642 - 66 A CB 18.137 - 66 A N 124.311 - 67 E HN 8.587 - 67 E C 179.437 - 67 E CA 60.080 - 67 E CB 29.387 - 67 E N 118.027 - 68 E HN 7.894 - 68 E C 178.528 - 68 E CA 59.274 - 68 E CB 30.411 - 68 E N 122.977 - 69 F HN 8.844 - 69 F C 176.718 - 69 F CA 62.287 - 69 F CB 39.584 - 69 F N 121.589 - 70 K HN 7.673 - 70 K C 180.065 - 70 K CA 59.695 - 70 K CB 32.865 - 70 K N 116.359 - 71 E HN 7.810 - 71 E C 178.912 - 71 E CA 59.367 - 71 E CB 29.356 - 71 E N 121.217 - 72 L HN 8.410 - 72 L C 178.234 - 72 L CA 58.133 - 72 L CB 42.889 - 72 L N 122.131 - 73 A HN 7.737 - 73 A C 179.020 - 73 A CA 55.654 - 73 A CB 16.964 - 73 A N 120.686 - 74 K HN 7.681 - 74 K C 178.239 - 74 K CA 59.660 - 74 K CB 32.542 - 74 K N 118.934 - 75 R HN 8.314 - 75 R C 179.522 - 75 R CA 59.769 - 75 R CB 30.553 - 75 R N 121.463 - 76 K HN 7.817 - 76 K C 179.176 - 76 K CA 60.099 - 76 K CB 30.656 - 76 K N 119.720 - 77 N HN 8.019 - 77 N C 175.988 - 77 N CA 57.512 - 77 N CB 38.619 - 77 N N 118.747 - 78 D HN 8.959 - 78 D C 179.242 - 78 D CA 57.340 - 78 D CB 39.848 - 78 D N 119.419 - 79 N HN 7.500 - 79 N C 176.926 - 79 N CA 55.515 - 79 N CB 38.358 - 79 N N 118.902 - 80 Y HN 8.640 - 80 Y C 176.769 - 80 Y CA 62.053 - 80 Y CB 39.292 - 80 Y N 123.255 - 81 V HN 8.929 - 81 V C 179.024 - 81 V CA 66.363 - 81 V CB 31.637 - 81 V N 118.330 - 82 K HN 7.006 - 82 K C 179.468 - 82 K CA 59.484 - 82 K CB 32.222 - 82 K N 118.927 - 83 M HN 7.554 - 83 M C 178.315 - 83 M CA 58.957 - 83 M CB 32.900 - 83 M N 118.476 - 84 I HN 7.074 - 84 I C 176.663 - 84 I CA 62.600 - 84 I CB 37.781 - 84 I N 108.940 - 85 Q HN 6.938 - 85 Q C 176.350 - 85 Q CA 58.208 - 85 Q CB 28.975 - 85 Q N 117.961 - 86 D HN 7.725 - 86 D C 176.559 - 86 D CA 53.788 - 86 D CB 41.343 - 86 D N 115.267 - 87 V HN 7.086 - 87 V C 174.525 - 87 V CA 64.451 - 87 V CB 31.783 - 87 V N 124.044 - 88 S HN 9.420 - 88 S C 173.845 - 88 S CA 57.408 - 88 S CB 66.076 - 88 S N 126.779 - 89 P C 177.815 - 89 P CA 65.665 - 89 P CB 31.838 - 90 A HN 7.684 - 90 A C 178.029 - 90 A CA 53.759 - 90 A CB 18.573 - 90 A N 119.253 - 91 D HN 8.011 - 91 D C 177.532 - 91 D CA 55.339 - 91 D CB 41.929 - 91 D N 114.988 - 92 V HN 7.186 - 92 V C 176.667 - 92 V CA 64.579 - 92 V CB 32.223 - 92 V N 125.634 - 93 Y HN 8.917 - 93 Y C 175.614 - 93 Y CA 54.460 - 93 Y CB 36.421 - 93 Y N 130.906 - 94 P C 177.245 - 94 P CA 63.982 - 94 P CB 32.368 - 95 G HN 8.369 - 95 G C 176.246 - 95 G CA 45.693 - 95 G N 111.518 - 96 I HN 7.150 - 96 I C 176.955 - 96 I CA 61.773 - 96 I CB 35.028 - 96 I N 121.607 - 97 L HN 8.736 - 97 L C 178.063 - 97 L CA 58.653 - 97 L CB 41.542 - 97 L N 121.292 - 98 Q HN 8.650 - 98 Q C 177.395 - 98 Q CA 58.112 - 98 Q CB 28.566 - 98 Q N 117.802 - 99 L HN 7.856 - 99 L C 178.497 - 99 L CA 58.357 - 99 L CB 41.045 - 99 L N 119.939 - 100 L HN 8.265 - 100 L C 179.077 - 100 L CA 58.546 - 100 L CB 40.799 - 100 L N 119.339 - 101 K HN 7.929 - 101 K C 180.252 - 101 K CA 60.614 - 101 K CB 33.012 - 101 K N 117.860 - 102 D HN 8.877 - 102 D C 179.833 - 102 D CA 57.535 - 102 D CB 40.171 - 102 D N 122.943 - 103 L HN 9.338 - 103 L C 179.070 - 103 L CA 58.782 - 103 L CB 40.968 - 103 L N 123.869 - 104 R HN 8.215 - 104 R C 181.926 - 104 R CA 59.939 - 104 R CB 29.762 - 104 R N 119.986 - 105 S HN 8.741 - 105 S C 175.203 - 105 S CA 61.631 - 105 S CB 62.904 - 105 S N 117.430 - 106 N HN 7.432 - 106 N C 172.378 - 106 N CA 54.141 - 106 N CB 40.090 - 106 N N 118.334 - 107 K HN 7.893 - 107 K C 175.097 - 107 K CA 57.465 - 107 K CB 28.443 - 107 K N 115.016 - 108 I HN 8.008 - 108 I C 175.776 - 108 I CA 60.609 - 108 I CB 38.221 - 108 I N 122.575 - 109 K HN 7.636 - 109 K C 175.729 - 109 K CA 55.444 - 109 K CB 33.685 - 109 K N 125.113 - 110 I HN 9.293 - 110 I C 175.805 - 110 I CA 61.572 - 110 I CB 41.212 - 110 I N 122.023 - 111 A HN 8.856 - 111 A C 175.906 - 111 A CA 49.557 - 111 A CB 24.612 - 111 A N 128.318 - 112 L HN 8.598 - 112 L C 173.970 - 112 L CA 54.447 - 112 L CB 44.556 - 112 L N 124.187 - 113 A HN 9.176 - 113 A C 174.524 - 113 A CA 49.668 - 113 A CB 20.010 - 113 A N 133.864 - 114 S HN 7.564 - 114 S C 175.438 - 114 S CA 56.785 - 114 S CB 65.048 - 114 S N 114.479 - 115 A HN 9.672 - 115 A C 176.141 - 115 A CA 52.756 - 115 A CB 19.281 - 115 A N 129.419 - 116 S HN 8.558 - 116 S C 179.939 - 116 S CA 56.795 - 116 S CB 63.993 - 116 S N 113.243 - 117 K HN 11.197 - 117 K C 178.187 - 117 K CA 58.627 - 117 K CB 32.284 - 117 K N 136.759 - 118 N HN 8.462 - 118 N C 174.308 - 118 N CA 55.016 - 118 N CB 40.548 - 118 N N 118.442 - 119 G HN 7.540 - 119 G C 172.835 - 119 G CA 47.786 - 119 G N 106.824 - 120 P C 179.179 - 120 P CA 66.428 - 120 P CB 31.665 - 121 F HN 7.639 - 121 F C 177.267 - 121 F CA 60.802 - 121 F CB 39.115 - 121 F N 119.543 - 122 L HN 7.637 - 122 L C 178.964 - 122 L CA 58.030 - 122 L CB 42.742 - 122 L N 121.154 - 123 L HN 8.320 - 123 L C 179.182 - 123 L CA 58.562 - 123 L CB 41.805 - 123 L N 117.487 - 124 E HN 7.564 - 124 E C 180.750 - 124 E CA 59.150 - 124 E CB 29.210 - 124 E N 119.934 - 125 R HN 8.048 - 125 R C 178.552 - 125 R CA 57.340 - 125 R CB 29.507 - 125 R N 121.203 - 126 M HN 7.440 - 126 M C 173.632 - 126 M CA 56.527 - 126 M CB 33.288 - 126 M N 113.339 - 127 N HN 7.978 - 127 N C 175.858 - 127 N CA 53.936 - 127 N CB 37.007 - 127 N N 117.299 - 128 L HN 8.709 - 128 L C 177.999 - 128 L CA 54.246 - 128 L CB 45.967 - 128 L N 114.414 - 129 T HN 7.441 - 129 T C 176.407 - 129 T CA 67.638 - 129 T CB 69.101 - 129 T N 115.792 - 130 G HN 8.584 - 130 G C 175.041 - 130 G CA 45.507 - 130 G N 106.296 - 131 Y HN 7.757 - 131 Y C 174.497 - 131 Y CA 60.366 - 131 Y CB 39.176 - 131 Y N 116.592 - 132 F HN 7.362 - 132 F C 175.884 - 132 F CA 58.815 - 132 F CB 39.439 - 132 F N 115.339 - 133 D HN 9.226 - 133 D C 176.404 - 133 D CA 57.128 - 133 D CB 42.780 - 133 D N 125.161 - 134 A HN 7.627 - 134 A C 175.466 - 134 A CA 52.301 - 134 A CB 24.405 - 134 A N 115.632 - 135 I HN 8.642 - 135 I C 175.723 - 135 I CA 61.031 - 135 I CB 41.328 - 135 I N 122.148 - 136 A HN 8.482 - 136 A C 175.563 - 136 A CA 52.157 - 136 A CB 18.601 - 136 A N 131.055 - 137 D HN 8.449 - 137 D C 176.670 - 137 D CA 51.017 - 137 D CB 41.869 - 137 D N 124.893 - 138 P C 178.185 - 138 P CA 64.313 - 138 P CB 32.720 - 139 A HN 8.640 - 139 A C 178.854 - 139 A CA 53.550 - 139 A CB 19.014 - 139 A N 120.876 - 140 E HN 7.482 - 140 E C 176.719 - 140 E CA 56.192 - 140 E CB 30.705 - 140 E N 116.423 - 141 V HN 6.996 - 141 V C 175.778 - 141 V CA 61.083 - 141 V CB 33.014 - 141 V N 115.489 - 142 A HN 8.514 - 142 A C 177.688 - 142 A CA 54.085 - 142 A CB 18.985 - 142 A N 125.298 - 143 A HN 7.314 - 143 A C 176.145 - 143 A CA 51.649 - 143 A CB 21.447 - 143 A N 119.745 - 144 S HN 8.528 - 144 S C 176.452 - 144 S CA 57.333 - 144 S CB 64.078 - 144 S N 118.012 - 145 K HN 8.994 - 145 K C 175.205 - 145 K CA 58.186 - 145 K CB 30.786 - 145 K N 128.026 - 146 P C 176.251 - 146 P CA 63.489 - 146 P CB 36.353 - 147 A HN 9.185 - 147 A C 178.238 - 147 A CA 52.192 - 147 A CB 17.609 - 147 A N 132.018 - 148 P C 177.193 - 148 P CA 64.095 - 148 P CB 33.070 - 149 D HN 9.342 - 149 D C 178.024 - 149 D CA 58.470 - 149 D CB 39.586 - 149 D N 120.841 - 150 I HN 9.723 - 150 I C 175.724 - 150 I CA 64.085 - 150 I CB 38.398 - 150 I N 120.358 - 151 F HN 7.242 - 151 F C 177.612 - 151 F CA 63.638 - 151 F CB 38.882 - 151 F N 120.897 - 152 I HN 7.717 - 152 I C 177.658 - 152 I CA 66.311 - 152 I CB 38.632 - 152 I N 120.329 - 153 A HN 8.412 - 153 A C 180.934 - 153 A CA 54.840 - 153 A CB 18.343 - 153 A N 120.448 - 154 A HN 7.841 - 154 A C 176.692 - 154 A CA 55.574 - 154 A CB 18.754 - 154 A N 122.286 - 155 A HN 7.578 - 155 A C 179.753 - 155 A CA 54.814 - 155 A CB 17.081 - 155 A N 118.492 - 156 H HN 8.469 - 156 H C 179.749 - 156 H CA 58.686 - 156 H CB 29.566 - 156 H N 117.038 - 157 A HN 8.244 - 157 A C 179.327 - 157 A CA 54.660 - 157 A CB 18.604 - 157 A N 122.087 - 158 V HN 7.223 - 158 V C 175.541 - 158 V CA 60.139 - 158 V CB 31.550 - 158 V N 107.560 - 159 G HN 7.783 - 159 G C 174.625 - 159 G CA 45.925 - 159 G N 110.264 - 160 V HN 7.674 - 160 V C 174.205 - 160 V CA 59.629 - 160 V CB 35.153 - 160 V N 117.103 - 161 A HN 8.656 - 161 A C 178.764 - 161 A CA 50.094 - 161 A CB 18.194 - 161 A N 125.852 - 162 P C 177.451 - 162 P CA 66.217 - 162 P CB 31.782 - 163 S HN 7.735 - 163 S C 175.907 - 163 S CA 60.271 - 163 S CB 62.468 - 163 S N 107.000 - 164 E HN 7.810 - 164 E C 174.730 - 164 E CA 56.183 - 164 E CB 30.204 - 164 E N 121.902 - 165 S HN 7.981 - 165 S C 172.113 - 165 S CA 57.945 - 165 S CB 65.894 - 165 S N 114.777 - 166 I HN 7.611 - 166 I C 175.203 - 166 I CA 59.632 - 166 I CB 41.941 - 166 I N 121.800 - 167 G HN 8.789 - 167 G C 170.411 - 167 G CA 43.269 - 167 G N 112.916 - 168 L HN 7.828 - 168 L C 175.617 - 168 L CA 53.900 - 168 L CB 41.980 - 168 L N 123.779 - 169 E HN 6.987 - 169 E C 173.577 - 169 E CA 57.158 - 169 E CB 40.487 - 169 E N 124.536 - 170 D HN 8.372 - 170 D C 173.865 - 170 D CA 52.584 - 170 D CB 42.015 - 170 D N 116.574 - 171 S HN 8.305 - 171 S C 173.628 - 171 S CA 55.756 - 171 S CB 70.962 - 171 S N 114.530 - 172 Q HN 9.773 - 172 Q C 179.592 - 172 Q CA 59.583 - 172 Q CB 28.385 - 172 Q N 125.007 - 173 A HN 8.686 - 173 A C 180.173 - 173 A CA 54.709 - 173 A CB 17.991 - 173 A N 120.976 - 174 G HN 8.406 - 174 G C 175.670 - 174 G CA 45.822 - 174 G N 106.274 - 175 I HN 8.475 - 175 I C 177.770 - 175 I CA 63.352 - 175 I CB 35.907 - 175 I N 123.725 - 176 Q HN 7.693 - 176 Q C 177.035 - 176 Q CA 58.839 - 176 Q CB 28.065 - 176 Q N 120.480 - 177 A HN 7.712 - 177 A C 179.755 - 177 A CA 55.364 - 177 A CB 20.098 - 177 A N 122.454 - 178 I HN 8.069 - 178 I C 180.642 - 178 I CA 65.472 - 178 I CB 37.519 - 178 I N 117.948 - 179 K HN 8.503 - 179 K C 180.962 - 179 K CA 60.422 - 179 K CB 32.896 - 179 K N 120.875 - 180 D HN 8.458 - 180 D C 177.346 - 180 D CA 56.702 - 180 D CB 39.381 - 180 D N 118.818 - 181 S HN 8.112 - 181 S C 173.885 - 181 S CA 60.856 - 181 S CB 64.870 - 181 S N 117.343 - 182 G HN 7.217 - 182 G C 173.476 - 182 G CA 44.131 - 182 G N 109.111 - 183 A HN 7.193 - 183 A C 174.703 - 183 A CA 51.456 - 183 A CB 20.421 - 183 A N 124.317 - 184 L HN 8.069 - 184 L C 174.881 - 184 L CA 52.336 - 184 L CB 44.534 - 184 L N 122.728 - 185 P C 176.357 - 185 P CA 62.010 - 185 P CB 32.660 - 186 I HN 8.273 - 186 I C 178.485 - 186 I CA 62.192 - 186 I CB 39.364 - 186 I N 119.421 - 187 G HN 8.927 - 187 G C 171.352 - 187 G CA 44.640 - 187 G N 116.303 - 188 V HN 8.111 - 188 V C 173.894 - 188 V CA 58.052 - 188 V CB 33.111 - 188 V N 119.170 - 189 G HN 8.113 - 189 G C 171.167 - 189 G CA 44.011 - 189 G N 113.258 - 190 R HN 8.743 - 190 R C 176.192 - 190 R CA 53.160 - 190 R CB 31.137 - 190 R N 120.924 - 193 D HN 7.052 - 193 D C 177.002 - 193 D CA 55.615 - 193 D CB 42.221 - 193 D N 115.022 - 194 L HN 7.692 - 194 L C 176.562 - 194 L CA 55.968 - 194 L CB 43.591 - 194 L N 116.782 - 196 D HN 7.919 - 196 D C 176.976 - 196 D CA 54.056 - 196 D CB 41.695 - 196 D N 116.721 - 197 D HN 8.930 - 197 D C 175.383 - 197 D CA 54.040 - 197 D CB 40.260 - 197 D N 117.361 - 198 I HN 6.794 - 198 I C 175.362 - 198 I CA 58.915 - 198 I CB 41.739 - 198 I N 113.476 - 199 V HN 8.940 - 199 V C 174.207 - 199 V CA 64.549 - 199 V CB 31.404 - 199 V N 125.441 - 200 I HN 7.951 - 200 I C 176.034 - 200 I CA 58.503 - 200 I CB 42.059 - 200 I N 126.805 - 201 V HN 8.790 - 201 V C 174.211 - 201 V CA 56.870 - 201 V CB 32.691 - 201 V N 120.891 - 202 P C 177.192 - 202 P CA 64.294 - 202 P CB 32.132 - 203 D HN 6.826 - 203 D C 175.409 - 203 D CA 53.506 - 203 D CB 41.986 - 203 D N 110.462 - 204 T HN 8.125 - 204 T C 176.616 - 204 T CA 65.509 - 204 T CB 69.453 - 204 T N 108.991 - 205 S HN 8.904 - 205 S C 175.762 - 205 S CA 61.656 - 205 S CB 62.439 - 205 S N 120.287 - 206 H HN 7.023 - 206 H C 176.821 - 206 H CA 57.200 - 206 H CB 31.092 - 206 H N 118.384 - 207 Y HN 7.740 - 207 Y C 173.631 - 207 Y CA 54.370 - 207 Y CB 35.864 - 207 Y N 119.746 - 208 T HN 7.407 - 208 T C 174.788 - 208 T CA 58.544 - 208 T CB 71.884 - 208 T N 114.610 - 209 L HN 9.466 - 209 L C 177.870 - 209 L CA 58.854 - 209 L CB 40.985 - 209 L N 125.197 - 210 E HN 8.543 - 210 E C 178.816 - 210 E CA 60.110 - 210 E CB 29.472 - 210 E N 116.710 - 211 F HN 8.195 - 211 F C 176.823 - 211 F CA 61.228 - 211 F CB 40.081 - 211 F N 122.575 - 212 L HN 8.370 - 212 L C 179.075 - 212 L CA 59.418 - 212 L CB 41.070 - 212 L N 119.723 - 213 K HN 8.356 - 213 K C 178.130 - 213 K CA 61.140 - 213 K CB 33.013 - 213 K N 116.363 - 214 E HN 7.798 - 214 E C 179.596 - 214 E CA 59.691 - 214 E CB 29.649 - 214 E N 120.645 - 215 V HN 8.251 - 215 V C 178.445 - 215 V CA 66.483 - 215 V CB 31.842 - 215 V N 120.559 - 216 W HN 8.437 - 216 W C 178.679 - 216 W CA 61.019 - 216 W CB 29.596 - 216 W N 120.720 - -S2 -2 0.840000486732 F -3 0.849269583829 K -4 0.867349759938 A -5 0.884511937785 V -6 0.898104901205 L -7 0.900367167264 F -8 0.90724266287 D -9 0.898670308322 L -10 0.895771151339 D -11 0.88426906578 G -12 0.886756008033 V -13 0.882373709179 I -14 0.892175689492 T -15 0.901938102862 D -16 0.917458607521 T -17 0.922455825552 A -18 0.9253141152 E -19 0.924010622733 Y -20 0.925524901238 H -21 0.915485869313 F -22 0.910624950853 R -23 0.902505994638 A -24 0.902302332025 W -25 0.896918084816 K -26 0.891669717431 A -27 0.891319901579 L -28 0.898271417122 A -29 0.901040683778 E -30 0.873680819133 E -31 0.801561367034 I -32 0.715083015305 G -33 0.65800017493 I -34 0.67052623018 N -35 0.738056440775 G -36 0.831857410948 V -37 0.889084925518 D -38 0.910627496131 R -39 0.916090056476 Q -40 0.914424363494 F -41 0.903957845096 N -42 0.895260438285 E -43 0.877317405554 Q -44 0.87059568951 L -45 0.846239952666 K -46 0.79540520742 G -47 0.777406870048 V -48 0.800601725026 S -49 0.876437129169 R -50 0.921366083854 E -51 0.924626490242 D -52 0.901645687124 S -53 0.890771761119 L -54 0.889417264842 Q -55 0.906419031996 K -56 0.915977723815 I -57 0.920109720324 L -58 0.915313774457 D -59 0.898335714914 L -60 0.880804234648 A -62 0.823499512522 K -63 0.805520562071 K -64 0.832889255105 V -65 0.8556790026 S -66 0.894646138611 A -67 0.906668827246 E -68 0.914239860104 E -69 0.911818948627 F -70 0.908496103403 K -71 0.900411371191 E -72 0.889068900027 L -73 0.888214872723 A -74 0.895214312469 K -75 0.906869456183 R -76 0.915720414412 K -77 0.916773537149 N -78 0.916009998487 D -79 0.907393240528 N -80 0.907713376383 Y -81 0.91050062728 V -82 0.910485120588 K -83 0.89860696803 M -84 0.882376438655 I -85 0.873499192798 Q -86 0.870828826714 D -87 0.870255646635 V -88 0.860913053252 S -89 0.86054784864 P -90 0.861863416704 A -91 0.879897551822 D -92 0.869423194178 V -93 0.851674116353 Y -94 0.803479897909 P -95 0.80175775251 G -96 0.807870358561 I -97 0.846181910712 L -98 0.858619018234 Q -99 0.880421151627 L -100 0.901717990657 L -101 0.922548351012 K -102 0.932994247867 D -103 0.926385793151 L -104 0.917187105133 R -105 0.894432367324 S -106 0.867621449365 N -107 0.828462486541 K -108 0.775938756091 I -109 0.781463995413 K -110 0.808548594805 I -111 0.881246655515 A -112 0.895893232252 L -113 0.894576052902 A -114 0.875409611057 S -115 0.877273617738 A -116 0.886796826032 S -117 0.901144330121 K -118 0.896036054076 N -119 0.894241506586 G -120 0.889396991189 P -121 0.888561116759 F -122 0.891830165892 L -123 0.895878726179 L -124 0.899765907028 E -125 0.872789460975 R -126 0.853446029354 M -127 0.848870554219 N -128 0.862539539494 L -129 0.872697127794 T -130 0.836331826109 G -131 0.841007775623 Y -132 0.851586200702 F -133 0.897539595085 D -134 0.875990414445 A -135 0.845531470835 I -136 0.817554522287 A -137 0.81532961181 D -138 0.785282242761 P -139 0.76864408072 A -140 0.744844457087 E -141 0.7727428777 V -142 0.788987681202 A -143 0.832578925423 A -144 0.845351693762 S -145 0.870563063318 K -146 0.858241871357 P -147 0.873444243606 A -148 0.874301609995 P -149 0.905158490953 D -150 0.910016594096 I -151 0.923330378679 F -152 0.914692356398 I -153 0.907843215111 A -154 0.901342563919 A -155 0.902646263809 A -156 0.905471972009 H -157 0.884284647433 A -158 0.871070192722 V -159 0.854825803673 G -160 0.861925548194 V -161 0.859238550222 A -162 0.845535226845 P -163 0.831774261568 S -164 0.824779789755 E -165 0.848510688664 S -166 0.867508034945 I -167 0.893811539605 G -168 0.896615753935 L -169 0.90846176584 E -170 0.907883524521 D -171 0.915585458454 S -172 0.905345049165 Q -173 0.881282841945 A -174 0.86083062229 G -175 0.861279594174 I -176 0.884286195067 Q -177 0.907556000357 A -178 0.920552279859 I -179 0.916869207511 K -180 0.891623573916 D -181 0.860824139366 S -182 0.829994598613 G -183 0.812828167437 A -184 0.775209595005 L -185 0.768945831442 P -186 0.788915983345 I -187 0.844333974698 G -188 0.877976941905 V -189 0.876317734887 G -190 0.874936226839 R -193 0.894624468685 D -194 0.86903180743 L -196 0.839710546343 D -197 0.846202758246 D -198 0.86646970245 I -199 0.868210565696 V -200 0.863572140161 I -201 0.854128474333 V -202 0.849672580558 P -203 0.863349380605 D -204 0.879511530516 T -205 0.901722936274 S -206 0.911906619154 H -207 0.915064406536 Y -208 0.91120490533 T -209 0.906272990544 L -210 0.903404426763 E -211 0.899618030388 F -212 0.90541498768 L -213 0.910550554476 K -214 0.917147414302 E -215 0.913062645374 V -216 0.910746767015 W - -pH -7.20 diff --git a/train_model/shifts/7240.tab b/train_model/shifts/7240.tab deleted file mode 100644 index 1f85eb8..0000000 --- a/train_model/shifts/7240.tab +++ /dev/null @@ -1,1513 +0,0 @@ -REMARK 86 R HN 7.281 61.423 34.228 -REMARK 86 R C 176.848 61.423 34.228 -REMARK 86 R CA 57.630 61.423 34.228 -REMARK 86 R CB 29.317 61.423 34.228 -REMARK 86 R N 117.398 61.423 34.228 -REMARK 87 C HN 7.468 61.203 34.228 -REMARK 87 C C 174.946 61.203 34.228 -REMARK 87 C CA 59.612 61.203 34.228 -REMARK 87 C CB 26.602 61.203 34.228 -REMARK 87 C N 117.746 61.203 34.228 -REMARK 88 G HN 7.067 73.123 34.228 -REMARK 88 G C 173.455 73.123 34.228 -REMARK 88 G CA 44.755 73.123 34.228 -REMARK 88 G N 106.425 73.123 34.228 -REMARK 89 N HN 8.900 75.720 34.228 -REMARK 89 N C 177.080 75.720 34.228 -REMARK 89 N CA 51.821 75.720 34.228 -REMARK 89 N CB 39.996 75.720 34.228 -REMARK 89 N N 122.031 75.720 34.228 -REMARK 90 N C 175.725 61.107 34.228 -REMARK 90 N CA 56.322 61.107 34.228 -REMARK 90 N CB 37.804 61.107 34.228 -REMARK 111 D HN 8.081 55.793 34.228 -REMARK 111 D C 178.011 55.793 34.228 -REMARK 111 D CA 53.679 55.793 34.228 -REMARK 111 D CB 42.234 55.793 34.228 -REMARK 111 D N 125.184 55.793 34.228 -REMARK 112 T HN 8.669 64.133 34.228 -REMARK 112 T C 176.388 64.133 34.228 -REMARK 112 T CA 57.262 64.133 34.228 -REMARK 112 T CB 69.369 64.133 34.228 -REMARK 112 T N 117.000 64.133 34.228 -REMARK 113 K HN 8.595 71.433 34.228 -REMARK 113 K C 177.014 71.433 34.228 -REMARK 113 K CA 57.342 71.433 34.228 -REMARK 113 K CB 32.172 71.433 34.228 -REMARK 113 K N 122.227 71.433 34.228 -REMARK 114 K HN 7.561 72.740 34.228 -REMARK 114 K C 175.180 72.740 34.228 -REMARK 114 K CA 55.397 72.740 34.228 -REMARK 114 K CB 32.574 72.740 34.228 -REMARK 114 K N 117.209 72.740 34.228 -REMARK 115 D HN 7.972 66.223 34.228 -REMARK 115 D C 174.561 66.223 34.228 -REMARK 115 D CA 54.822 66.223 34.228 -REMARK 115 D CB 39.581 66.223 34.228 -REMARK 115 D N 120.309 66.223 34.228 -REMARK 116 R HN 7.785 56.560 34.228 -REMARK 116 R C 174.785 56.560 34.228 -REMARK 116 R CA 55.325 56.560 34.228 -REMARK 116 R CB 32.266 56.560 34.228 -REMARK 116 R N 121.931 56.560 34.228 -REMARK 170 K HN 8.195 55.053 34.228 -REMARK 170 K C 177.410 55.053 34.228 -REMARK 170 K CA 59.312 55.053 34.228 -REMARK 170 K CB 31.863 55.053 34.228 -REMARK 170 K N 117.244 55.053 34.228 -REMARK 171 E HN 8.200 56.100 34.228 -REMARK 171 E C 175.621 56.100 34.228 -REMARK 171 E CA 57.095 56.100 34.228 -REMARK 171 E CB 30.351 56.100 34.228 -REMARK 171 E N 115.559 56.100 34.228 -REMARK 191 F HN 8.714 55.720 34.228 -REMARK 191 F C 172.674 55.720 34.228 -REMARK 191 F CA 57.933 55.720 34.228 -REMARK 191 F CB 41.377 55.720 34.228 -REMARK 191 F N 121.798 55.720 34.228 -REMARK 192 V HN 8.150 62.007 34.228 -REMARK 192 V C 173.911 62.007 34.228 -REMARK 192 V CA 61.175 62.007 34.228 -REMARK 192 V CB 33.385 62.007 34.228 -REMARK 192 V N 123.851 62.007 34.228 -REMARK 193 D HN 7.987 69.737 34.228 -REMARK 193 D C 176.807 69.737 34.228 -REMARK 193 D CA 52.537 69.737 34.228 -REMARK 193 D CB 42.199 69.737 34.228 -REMARK 193 D N 128.294 69.737 34.228 -REMARK 194 M HN 8.621 76.647 34.228 -REMARK 194 M C 177.677 76.647 34.228 -REMARK 194 M CA 57.051 76.647 34.228 -REMARK 194 M CB 31.248 76.647 34.228 -REMARK 194 M N 123.064 76.647 34.228 -REMARK 195 E HN 8.100 80.320 34.228 -REMARK 195 E C 176.483 80.320 34.228 -REMARK 195 E CA 57.534 80.320 34.228 -REMARK 195 E CB 30.017 80.320 34.228 -REMARK 195 E N 118.017 80.320 34.228 -REMARK 196 H HN 7.632 78.067 34.228 -REMARK 196 H C 172.699 78.067 34.228 -REMARK 196 H CA 53.062 78.067 34.228 -REMARK 196 H CB 28.829 78.067 34.228 -REMARK 196 H N 116.158 78.067 34.228 -REMARK 197 P C 178.813 70.983 34.228 -REMARK 197 P CA 65.276 70.983 34.228 -REMARK 197 P CB 31.218 70.983 34.228 -REMARK 198 E HN 10.321 66.437 34.228 -REMARK 198 E C 178.171 66.437 34.228 -REMARK 198 E CA 58.900 66.437 34.228 -REMARK 198 E CB 26.998 66.437 34.228 -REMARK 198 E N 121.749 66.437 34.228 -REMARK 199 T HN 8.162 57.890 34.228 -REMARK 199 T C 174.225 57.890 34.228 -REMARK 199 T CA 62.305 57.890 34.228 -REMARK 199 T CB 69.652 57.890 34.228 -REMARK 199 T N 113.126 57.890 34.228 -REMARK 260 F HN 8.298 54.787 34.228 -REMARK 260 F C 175.524 54.787 34.228 -REMARK 260 F CA 57.296 54.787 34.228 -REMARK 260 F CB 39.601 54.787 34.228 -REMARK 260 F N 124.691 54.787 34.228 -REMARK 261 N HN 8.460 74.557 34.228 -REMARK 261 N C 174.592 74.557 34.228 -REMARK 261 N CA 53.631 74.557 34.228 -REMARK 261 N CB 39.311 74.557 34.228 -REMARK 261 N N 121.172 74.557 34.228 -REMARK 262 D HN 8.254 78.377 34.228 -REMARK 262 D C 175.971 78.377 34.228 -REMARK 262 D CA 54.470 78.377 34.228 -REMARK 262 D CB 41.004 78.377 34.228 -REMARK 262 D N 121.879 78.377 34.228 -REMARK 263 E HN 8.165 76.170 34.228 -REMARK 263 E C 175.646 76.170 34.228 -REMARK 263 E CA 56.545 76.170 34.228 -REMARK 263 E CB 30.557 76.170 34.228 -REMARK 263 E N 121.424 76.170 34.228 -REMARK 264 E HN 7.896 64.980 34.228 -REMARK 264 E C 181.222 64.980 34.228 -REMARK 264 E CA 58.142 64.980 34.228 -REMARK 264 E CB 30.504 64.980 34.228 -REMARK 264 E N 127.537 64.980 34.228 - -DATA SEQUENCE GPHMASMLEA KFEEASLFKR IIDGFKDCVQ LVNFQCKEDG IIAQAVDDSR -DATA SEQUENCE VLLVSLEIGV EAFQEYRCDH PVTLGMDLTS LSKILRCGNN TDTLTLIADN -DATA SEQUENCE TPDSIILLFE DTKKDRIAEY SLKLMDIDAD FLKIEELQYD STLSLPSSEF -DATA SEQUENCE SKIVRDLSQL SDSINIMITK ETIKFVADGD IGSGSVIIKP FVDMEHPETS -DATA SEQUENCE IKLEMDQPVD LTFGAKYLLD IIKGSSLSDR VGIRLSSEAP ALFQFDLKSG -DATA SEQUENCE FLQFFLAPKF NDEE -DATA SEQUENCE FLQFFLAPKF NDEE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 4 M C 175.531 - 4 M CA 55.882 - 4 M CB 32.682 - 5 A HN 8.310 - 5 A C 177.277 - 5 A CA 51.958 - 5 A CB 18.915 - 5 A N 124.759 - 6 S HN 7.927 - 6 S C 174.184 - 6 S CA 58.391 - 6 S CB 63.828 - 6 S N 115.807 - 7 M HN 8.403 - 7 M C 173.671 - 7 M CA 56.808 - 7 M CB 33.467 - 7 M N 123.257 - 8 L HN 7.731 - 8 L C 174.892 - 8 L CA 53.420 - 8 L CB 44.947 - 8 L N 121.370 - 9 E HN 8.327 - 9 E C 173.811 - 9 E CA 56.105 - 9 E CB 31.799 - 9 E N 126.131 - 10 A HN 8.905 - 10 A C 173.751 - 10 A CA 50.291 - 10 A CB 20.812 - 10 A N 131.703 - 11 K HN 8.985 - 11 K C 175.949 - 11 K CA 55.218 - 11 K CB 36.478 - 11 K N 125.180 - 12 F HN 9.843 - 12 F C 175.794 - 12 F CA 57.924 - 12 F CB 40.439 - 12 F N 128.034 - 13 E HN 8.906 - 13 E C 175.219 - 13 E CA 59.172 - 13 E CB 29.979 - 13 E N 124.314 - 14 E HN 8.221 - 14 E C 176.961 - 14 E CA 54.608 - 14 E CB 31.692 - 14 E N 114.031 - 15 A HN 8.922 - 15 A C 178.917 - 15 A CA 55.251 - 15 A CB 19.333 - 15 A N 127.753 - 16 S HN 8.399 - 16 S C 175.777 - 16 S CA 59.762 - 16 S CB 62.533 - 16 S N 110.986 - 17 L HN 7.481 - 17 L C 177.682 - 17 L CA 58.541 - 17 L CB 41.278 - 17 L N 123.521 - 18 F HN 7.089 - 18 F C 176.805 - 18 F CA 58.812 - 18 F CB 37.885 - 18 F N 117.085 - 19 K HN 7.415 - 19 K C 177.628 - 19 K CA 60.104 - 19 K CB 31.925 - 19 K N 116.805 - 20 R HN 7.910 - 20 R C 178.864 - 20 R CA 59.447 - 20 R CB 30.327 - 20 R N 117.762 - 21 I HN 7.787 - 21 I C 176.973 - 21 I CA 66.045 - 21 I CB 38.591 - 21 I N 119.633 - 22 I HN 7.465 - 22 I C 178.570 - 22 I CA 61.258 - 22 I CB 42.421 - 22 I N 117.935 - 23 D HN 8.333 - 23 D C 178.176 - 23 D CA 56.805 - 23 D CB 39.515 - 23 D N 121.319 - 24 G HN 7.680 - 24 G C 172.255 - 24 G CA 45.470 - 24 G N 107.986 - 25 F HN 7.223 - 25 F C 175.658 - 25 F CA 57.315 - 25 F CB 40.052 - 25 F N 111.691 - 26 K HN 7.809 - 26 K C 175.772 - 26 K CA 58.317 - 26 K CB 31.124 - 26 K N 120.434 - 27 D HN 8.847 - 27 D C 176.992 - 27 D CA 55.349 - 27 D CB 39.882 - 27 D N 118.906 - 28 C HN 7.864 - 28 C C 174.029 - 28 C CA 59.227 - 28 C CB 28.986 - 28 C N 116.340 - 29 V HN 7.428 - 29 V C 172.562 - 29 V CA 60.733 - 29 V CB 35.063 - 29 V N 116.899 - 30 Q HN 8.081 - 30 Q C 175.266 - 30 Q CA 57.986 - 30 Q CB 30.351 - 30 Q N 118.747 - 31 L HN 7.723 - 31 L C 175.605 - 31 L CA 53.733 - 31 L CB 43.227 - 31 L N 120.431 - 32 V HN 8.595 - 32 V C 172.523 - 32 V CA 60.532 - 32 V CB 36.403 - 32 V N 122.332 - 33 N HN 8.569 - 33 N C 175.365 - 33 N CA 51.691 - 33 N CB 39.872 - 33 N N 124.890 - 34 F HN 9.315 - 34 F C 175.115 - 34 F CA 56.861 - 34 F CB 39.518 - 34 F N 124.477 - 35 Q HN 9.707 - 35 Q C 174.664 - 35 Q CA 55.464 - 35 Q CB 29.270 - 35 Q N 124.957 - 36 C HN 9.010 - 36 C C 173.712 - 36 C CA 57.231 - 36 C CB 28.207 - 36 C N 125.552 - 37 K HN 8.984 - 37 K C 177.842 - 37 K CA 55.120 - 37 K CB 34.110 - 37 K N 121.936 - 38 E HN 9.990 - 38 E C 176.145 - 38 E CA 60.469 - 38 E CB 29.055 - 38 E N 122.850 - 39 D HN 7.988 - 39 D C 175.279 - 39 D CA 52.384 - 39 D CB 39.590 - 39 D N 113.276 - 40 G HN 7.202 - 40 G C 171.371 - 40 G CA 43.062 - 40 G N 107.373 - 41 I HN 8.342 - 41 I C 174.859 - 41 I CA 59.449 - 41 I CB 42.252 - 41 I N 118.378 - 42 I HN 8.916 - 42 I C 174.488 - 42 I CA 59.987 - 42 I CB 42.503 - 42 I N 123.466 - 43 A HN 8.755 - 43 A C 175.477 - 43 A CA 51.367 - 43 A CB 22.857 - 43 A N 124.462 - 44 Q HN 8.134 - 44 Q C 174.420 - 44 Q CA 54.424 - 44 Q CB 33.800 - 44 Q N 119.698 - 45 A HN 8.880 - 45 A C 174.055 - 45 A CA 51.747 - 45 A CB 24.293 - 45 A N 125.459 - 46 V HN 8.359 - 46 V C 175.467 - 46 V CA 59.466 - 46 V CB 35.069 - 46 V N 118.020 - 47 D HN 8.709 - 47 D C 176.933 - 47 D CA 53.899 - 47 D CB 42.056 - 47 D N 124.882 - 48 D HN 8.856 - 48 D C 177.738 - 48 D CA 57.543 - 48 D CB 40.632 - 48 D N 121.366 - 49 S HN 8.163 - 49 S C 173.666 - 49 S CA 59.390 - 49 S CB 63.988 - 49 S N 114.111 - 50 R HN 7.971 - 50 R C 175.072 - 50 R CA 57.463 - 50 R CB 26.459 - 50 R N 117.988 - 51 V HN 8.560 - 51 V C 174.414 - 51 V CA 60.429 - 51 V CB 33.833 - 51 V N 120.261 - 52 L HN 8.502 - 52 L C 173.654 - 52 L CA 53.764 - 52 L CB 45.587 - 52 L N 124.993 - 53 L HN 8.727 - 53 L C 174.875 - 53 L CA 53.963 - 53 L CB 45.284 - 53 L N 128.525 - 54 V HN 9.255 - 54 V C 174.503 - 54 V CA 60.837 - 54 V CB 33.767 - 54 V N 126.943 - 55 S HN 9.033 - 55 S C 171.832 - 55 S CA 56.422 - 55 S CB 65.004 - 55 S N 120.794 - 56 L HN 9.160 - 56 L C 175.197 - 56 L CA 52.849 - 56 L CB 45.938 - 56 L N 129.941 - 57 E HN 8.505 - 57 E C 174.002 - 57 E CA 56.101 - 57 E CB 32.254 - 57 E N 126.973 - 58 I HN 9.029 - 58 I C 175.553 - 58 I CA 60.360 - 58 I CB 40.720 - 58 I N 123.093 - 59 G HN 8.039 - 59 G C 174.783 - 59 G CA 44.014 - 59 G N 113.150 - 60 V HN 7.620 - 60 V C 178.167 - 60 V CA 65.886 - 60 V CB 31.678 - 60 V N 115.861 - 61 E HN 8.659 - 61 E C 176.887 - 61 E CA 58.308 - 61 E CB 28.574 - 61 E N 118.446 - 62 A HN 7.822 - 62 A C 177.169 - 62 A CA 53.160 - 62 A CB 18.805 - 62 A N 120.341 - 63 F HN 7.468 - 63 F C 175.526 - 63 F CA 57.260 - 63 F CB 39.353 - 63 F N 115.637 - 64 Q HN 8.988 - 64 Q C 176.865 - 64 Q CA 58.423 - 64 Q CB 30.007 - 64 Q N 123.972 - 65 E HN 7.469 - 65 E C 173.734 - 65 E CA 55.696 - 65 E CB 33.455 - 65 E N 115.002 - 66 Y HN 8.609 - 66 Y C 172.643 - 66 Y CA 59.088 - 66 Y CB 41.390 - 66 Y N 125.312 - 67 R HN 7.573 - 67 R C 172.893 - 67 R CA 55.314 - 67 R CB 32.832 - 67 R N 130.134 - 68 C HN 8.506 - 68 C C 174.234 - 68 C CA 58.467 - 68 C CB 27.234 - 68 C N 127.207 - 69 D HN 8.651 - 69 D C 175.729 - 69 D CA 57.432 - 69 D CB 41.644 - 69 D N 127.852 - 70 H HN 7.365 - 70 H C 170.239 - 70 H CA 53.196 - 70 H CB 30.122 - 70 H N 114.914 - 71 P C 176.979 - 71 P CA 63.646 - 71 P CB 32.068 - 72 V HN 8.547 - 72 V C 172.933 - 72 V CA 60.678 - 72 V CB 35.349 - 72 V N 121.905 - 73 T HN 8.459 - 73 T C 173.350 - 73 T CA 61.703 - 73 T CB 69.820 - 73 T N 124.251 - 74 L HN 9.437 - 74 L C 175.020 - 74 L CA 52.751 - 74 L CB 43.381 - 74 L N 127.152 - 75 G HN 9.102 - 75 G C 173.520 - 75 G CA 45.637 - 75 G N 116.598 - 76 M HN 8.851 - 76 M C 173.390 - 76 M CA 54.806 - 76 M CB 37.257 - 76 M N 123.883 - 77 D HN 8.144 - 77 D C 177.751 - 77 D CA 52.419 - 77 D CB 41.688 - 77 D N 121.360 - 78 L HN 9.426 - 78 L C 179.795 - 78 L CA 57.567 - 78 L CB 41.391 - 78 L N 126.362 - 79 T HN 8.871 - 79 T C 177.415 - 79 T CA 66.419 - 79 T CB 67.582 - 79 T N 119.121 - 80 S HN 7.723 - 80 S C 175.483 - 80 S CA 61.332 - 80 S CB 62.481 - 80 S N 121.061 - 81 L HN 8.399 - 81 L C 178.268 - 81 L CA 58.041 - 81 L CB 41.698 - 81 L N 121.382 - 82 S HN 8.150 - 82 S C 176.155 - 82 S CA 62.045 - 82 S CB 67.745 - 82 S N 112.861 - 83 K HN 7.141 - 83 K C 178.157 - 83 K CA 59.903 - 83 K CB 32.221 - 83 K N 120.861 - 84 I HN 7.084 - 84 I C 178.523 - 84 I CA 63.028 - 84 I CB 36.542 - 84 I N 117.836 - 85 L HN 8.264 - 85 L C 178.721 - 85 L CA 57.121 - 85 L CB 40.513 - 85 L N 117.524 - 91 T HN 7.227 - 91 T C 175.008 - 91 T CA 61.154 - 91 T CB 68.843 - 91 T N 104.277 - 92 D HN 7.425 - 92 D C 178.107 - 92 D CA 55.207 - 92 D CB 42.080 - 92 D N 124.123 - 93 T HN 8.894 - 93 T C 174.377 - 93 T CA 62.159 - 93 T CB 70.789 - 93 T N 113.406 - 94 L HN 8.112 - 94 L C 174.186 - 94 L CA 53.307 - 94 L CB 45.189 - 94 L N 123.440 - 95 T HN 9.078 - 95 T C 172.415 - 95 T CA 61.249 - 95 T CB 70.095 - 95 T N 124.632 - 96 L HN 9.266 - 96 L C 175.595 - 96 L CA 53.609 - 96 L CB 43.881 - 96 L N 128.305 - 97 I HN 8.969 - 97 I C 174.792 - 97 I CA 59.872 - 97 I CB 42.226 - 97 I N 123.956 - 98 A HN 8.292 - 98 A C 175.947 - 98 A CA 50.990 - 98 A CB 22.440 - 98 A N 125.640 - 99 D HN 8.667 - 99 D C 174.047 - 99 D CA 53.200 - 99 D CB 42.071 - 99 D N 123.809 - 100 N HN 8.129 - 100 N C 175.679 - 100 N CA 54.770 - 100 N CB 39.087 - 100 N N 114.607 - 101 T HN 8.288 - 101 T C 173.235 - 101 T CA 60.119 - 101 T CB 69.160 - 101 T N 113.985 - 102 P C 177.102 - 102 P CA 63.712 - 102 P CB 32.027 - 103 D HN 8.642 - 103 D C 176.339 - 103 D CA 54.009 - 103 D CB 41.705 - 103 D N 118.164 - 104 S HN 7.737 - 104 S C 172.096 - 104 S CA 57.509 - 104 S CB 66.226 - 104 S N 114.803 - 105 I HN 8.676 - 105 I C 172.471 - 105 I CA 58.661 - 105 I CB 42.232 - 105 I N 118.306 - 106 I HN 8.605 - 106 I C 175.807 - 106 I CA 58.260 - 106 I CB 39.775 - 106 I N 125.709 - 107 L HN 9.140 - 107 L C 175.587 - 107 L CA 54.481 - 107 L CB 42.924 - 107 L N 126.988 - 108 L HN 8.976 - 108 L C 176.164 - 108 L CA 53.455 - 108 L CB 44.821 - 108 L N 125.193 - 109 F HN 9.925 - 109 F C 176.014 - 109 F CA 56.646 - 109 F CB 40.098 - 109 F N 129.828 - 110 E HN 8.348 - 110 E C 174.207 - 110 E CA 55.231 - 110 E CB 33.705 - 110 E N 122.526 - 117 I HN 8.328 - 117 I C 173.810 - 117 I CA 60.078 - 117 I CB 42.042 - 117 I N 125.558 - 118 A HN 9.130 - 118 A C 174.262 - 118 A CA 51.005 - 118 A CB 22.890 - 118 A N 130.278 - 119 E HN 8.845 - 119 E C 174.650 - 119 E CA 55.093 - 119 E CB 32.946 - 119 E N 125.363 - 120 Y HN 9.448 - 120 Y C 174.484 - 120 Y CA 56.349 - 120 Y CB 41.985 - 120 Y N 128.689 - 121 S HN 9.170 - 121 S C 173.053 - 121 S CA 55.945 - 121 S CB 64.806 - 121 S N 117.138 - 122 L HN 8.786 - 122 L C 175.997 - 122 L CA 53.191 - 122 L CB 45.162 - 122 L N 125.409 - 123 K HN 7.990 - 123 K C 176.761 - 123 K CA 57.430 - 123 K CB 32.424 - 123 K N 125.468 - 124 L HN 7.930 - 124 L C 176.873 - 124 L CA 53.973 - 124 L CB 42.704 - 124 L N 123.445 - 125 M HN 8.567 - 125 M C 174.761 - 125 M CA 53.715 - 125 M CB 35.356 - 125 M N 119.008 - 126 D HN 8.331 - 126 D C 175.232 - 126 D CA 53.972 - 126 D CB 40.531 - 126 D N 122.443 - 127 I HN 8.535 - 127 I C 175.520 - 127 I CA 60.702 - 127 I CB 39.994 - 127 I N 126.678 - 128 D HN 8.525 - 128 D C 175.096 - 128 D CA 53.912 - 128 D CB 40.459 - 128 D N 128.426 - 129 A HN 7.895 - 129 A C 176.204 - 129 A CA 52.029 - 129 A CB 20.579 - 129 A N 126.310 - 130 D HN 8.221 - 130 D C 175.421 - 130 D CA 53.509 - 130 D CB 41.766 - 130 D N 122.826 - 131 F HN 8.410 - 131 F C 175.102 - 131 F CA 57.501 - 131 F CB 39.419 - 131 F N 122.728 - 132 L HN 8.770 - 132 L C 176.117 - 132 L CA 54.231 - 132 L CB 43.014 - 132 L N 127.836 - 133 K HN 8.229 - 133 K C 175.506 - 133 K CA 55.877 - 133 K CB 32.302 - 133 K N 124.525 - 134 I HN 8.202 - 134 I C 176.060 - 134 I CA 60.581 - 134 I CB 37.764 - 134 I N 127.814 - 135 E HN 8.213 - 135 E C 175.733 - 135 E CA 55.655 - 135 E CB 30.744 - 135 E N 128.068 - 136 E HN 8.370 - 136 E C 175.560 - 136 E CA 56.583 - 136 E CB 29.710 - 136 E N 121.286 - 137 L HN 7.679 - 137 L C 175.443 - 137 L CA 54.011 - 137 L CB 43.110 - 137 L N 125.463 - 138 Q HN 7.746 - 138 Q C 175.103 - 138 Q CA 54.887 - 138 Q CB 28.932 - 138 Q N 119.145 - 139 Y HN 8.434 - 139 Y C 175.388 - 139 Y CA 59.075 - 139 Y CB 38.948 - 139 Y N 123.526 - 140 D HN 8.500 - 140 D C 176.801 - 140 D CA 57.432 - 140 D CB 42.540 - 140 D N 123.257 - 141 S HN 8.052 - 141 S C 172.189 - 141 S CA 59.029 - 141 S CB 68.602 - 141 S N 113.244 - 142 T HN 8.774 - 142 T C 172.113 - 142 T CA 62.098 - 142 T CB 68.860 - 142 T N 119.540 - 143 L HN 9.542 - 143 L C 175.214 - 143 L CA 53.254 - 143 L CB 45.682 - 143 L N 128.080 - 144 S HN 8.653 - 144 S C 173.188 - 144 S CA 57.006 - 144 S CB 64.737 - 144 S N 116.841 - 145 L HN 8.499 - 145 L C 174.975 - 145 L CA 53.545 - 145 L CB 43.005 - 145 L N 124.156 - 146 P C 178.555 - 146 P CA 63.232 - 146 P CB 32.513 - 147 S HN 9.297 - 147 S CA 61.297 - 147 S CB 62.456 - 147 S N 126.327 - 148 S C 176.895 - 148 S CA 60.791 - 148 S CB 57.393 - 149 E HN 6.811 - 149 E C 177.990 - 149 E CA 58.425 - 149 E CB 33.779 - 149 E N 123.564 - 150 F HN 7.660 - 150 F C 175.373 - 150 F CA 60.071 - 150 F CB 39.104 - 150 F N 118.413 - 151 S HN 8.243 - 151 S C 174.855 - 151 S CA 61.033 - 151 S CB 62.739 - 151 S N 111.025 - 152 K HN 7.175 - 152 K C 176.727 - 152 K CA 59.356 - 152 K CB 32.341 - 152 K N 120.878 - 153 I HN 7.427 - 153 I C 177.320 - 153 I CA 65.883 - 153 I CB 38.398 - 153 I N 117.958 - 154 V HN 7.268 - 154 V C 178.583 - 154 V CA 66.821 - 154 V CB 32.173 - 154 V N 116.416 - 155 R HN 8.247 - 155 R C 179.054 - 155 R CA 60.455 - 155 R CB 29.446 - 155 R N 120.937 - 156 D HN 8.657 - 156 D C 178.822 - 156 D CA 57.195 - 156 D CB 39.829 - 156 D N 121.513 - 157 L HN 8.149 - 157 L C 180.167 - 157 L CA 57.440 - 157 L CB 40.951 - 157 L N 117.265 - 158 S HN 8.241 - 158 S C 174.755 - 158 S CA 60.913 - 158 S CB 62.332 - 158 S N 114.023 - 159 Q HN 7.035 - 159 Q C 176.856 - 159 Q CA 57.186 - 159 Q N 116.681 - 160 L HN 7.745 - 160 L C 176.765 - 160 L CA 55.510 - 160 L CB 43.475 - 160 L N 115.730 - 161 S HN 7.094 - 161 S C 172.143 - 161 S CA 56.103 - 161 S CB 64.516 - 161 S N 109.375 - 162 D HN 8.096 - 162 D C 177.596 - 162 D CA 54.516 - 162 D CB 40.910 - 162 D N 119.660 - 163 S HN 8.625 - 163 S C 171.920 - 163 S CA 58.268 - 163 S CB 65.507 - 163 S N 119.778 - 164 I HN 9.044 - 164 I C 173.897 - 164 I CA 60.033 - 164 I CB 41.502 - 164 I N 123.470 - 165 N HN 9.470 - 165 N C 173.909 - 165 N CA 51.622 - 165 N CB 41.581 - 165 N N 128.458 - 166 I HN 9.331 - 166 I C 179.847 - 166 I CA 61.032 - 166 I CB 40.086 - 166 I N 124.767 - 167 M HN 8.998 - 167 M C 175.096 - 167 M CA 54.087 - 167 M CB 35.816 - 167 M N 126.140 - 168 I HN 8.791 - 168 I C 175.693 - 168 I CA 59.773 - 168 I CB 39.559 - 168 I N 126.226 - 169 T HN 8.397 - 169 T C 172.906 - 169 T CA 59.922 - 169 T CB 71.576 - 169 T N 118.350 - 172 T HN 7.613 - 172 T C 171.340 - 172 T CA 62.183 - 172 T CB 72.818 - 172 T N 111.526 - 173 I HN 8.384 - 173 I C 173.212 - 173 I CA 61.645 - 173 I CB 39.708 - 173 I N 124.444 - 174 K HN 8.668 - 174 K C 173.900 - 174 K CA 54.587 - 174 K CB 36.985 - 174 K N 126.956 - 175 F HN 9.102 - 175 F C 175.585 - 175 F CA 55.619 - 175 F CB 42.412 - 175 F N 124.113 - 176 V HN 9.257 - 176 V C 174.483 - 176 V CA 60.978 - 176 V CB 36.706 - 176 V N 121.867 - 177 A HN 9.032 - 177 A C 174.757 - 177 A CA 51.432 - 177 A CB 24.918 - 177 A N 128.331 - 178 D HN 9.013 - 178 D C 174.992 - 178 D CA 53.734 - 178 D CB 43.558 - 178 D N 123.369 - 179 G HN 8.321 - 179 G C 174.337 - 179 G CA 44.327 - 179 G N 111.806 - 180 D HN 8.557 - 180 D C 178.799 - 180 D CA 57.208 - 180 D CB 40.660 - 180 D N 121.009 - 181 I HN 8.352 - 181 I C 175.710 - 181 I CA 62.530 - 181 I CB 38.847 - 181 I N 112.822 - 182 G HN 7.343 - 182 G C 171.406 - 182 G CA 44.091 - 182 G N 107.716 - 183 S HN 8.730 - 183 S C 173.072 - 183 S CA 57.063 - 183 S CB 67.136 - 183 S N 114.467 - 184 G HN 9.120 - 184 G C 171.202 - 184 G CA 45.758 - 184 G N 108.732 - 185 S HN 7.998 - 185 S C 172.942 - 185 S CA 56.223 - 185 S CB 65.777 - 185 S N 116.691 - 186 V HN 9.388 - 186 V C 174.607 - 186 V CA 62.214 - 186 V CB 34.572 - 186 V N 125.516 - 187 I HN 8.909 - 187 I C 175.766 - 187 I CA 59.046 - 187 I CB 40.072 - 187 I N 127.460 - 188 I HN 9.227 - 188 I C 174.056 - 188 I CA 59.722 - 188 I CB 41.447 - 188 I N 124.900 - 189 K HN 7.962 - 189 K C 174.153 - 189 K CA 52.793 - 189 K CB 33.459 - 189 K N 123.069 - 190 P C 176.032 - 190 P CA 62.973 - 190 P CB 32.571 - 200 S HN 7.270 - 200 S C 174.086 - 200 S CA 60.063 - 200 S CB 64.050 - 200 S N 115.763 - 201 I HN 8.479 - 201 I C 174.443 - 201 I CA 61.160 - 201 I CB 39.481 - 201 I N 125.361 - 202 K HN 8.588 - 202 K C 173.897 - 202 K CA 55.000 - 202 K CB 34.873 - 202 K N 127.069 - 203 L HN 8.582 - 203 L C 174.477 - 203 L CA 51.302 - 203 L CB 46.635 - 203 L N 125.310 - 204 E HN 8.925 - 204 E C 174.230 - 204 E CA 55.345 - 204 E CB 31.001 - 204 E N 128.486 - 205 M C 174.094 - 205 M CA 57.744 - 205 M CB 34.989 - 206 D HN 8.589 - 206 D C 176.268 - 206 D CA 56.059 - 206 D CB 42.096 - 206 D N 127.298 - 207 Q HN 8.005 - 207 Q C 171.726 - 207 Q CA 53.083 - 207 Q CB 30.894 - 207 Q N 117.967 - 208 P C 176.320 - 208 P CA 63.205 - 208 P CB 33.116 - 209 V HN 7.544 - 209 V C 174.023 - 209 V CA 60.052 - 209 V CB 36.211 - 209 V N 114.519 - 210 D HN 8.399 - 210 D C 174.900 - 210 D CA 53.819 - 210 D CB 41.610 - 210 D N 126.405 - 211 L HN 8.580 - 211 L C 175.508 - 211 L CA 53.494 - 211 L CB 49.297 - 211 L N 124.179 - 212 T HN 8.483 - 212 T C 171.805 - 212 T CA 62.338 - 212 T CB 70.395 - 212 T N 119.456 - 213 F HN 9.043 - 213 F C 175.932 - 213 F CA 56.203 - 213 F CB 43.959 - 213 F N 122.329 - 214 G HN 9.215 - 214 G C 174.521 - 214 G CA 45.826 - 214 G N 108.408 - 215 A HN 8.926 - 215 A C 178.167 - 215 A CA 55.603 - 215 A CB 17.791 - 215 A N 131.871 - 216 K HN 8.730 - 216 K C 178.189 - 216 K CA 59.414 - 216 K CB 31.752 - 216 K N 116.101 - 217 Y HN 6.572 - 217 Y C 178.964 - 217 Y CA 59.844 - 217 Y CB 39.510 - 217 Y N 115.926 - 218 L HN 7.318 - 218 L C 177.773 - 218 L CA 58.031 - 218 L CB 41.750 - 218 L N 119.177 - 219 L HN 8.200 - 219 L C 177.952 - 219 L CA 57.295 - 219 L CB 41.552 - 219 L N 118.112 - 220 D HN 6.909 - 220 D C 178.995 - 220 D CA 56.784 - 220 D CB 40.505 - 220 D N 117.964 - 221 I HN 7.659 - 221 I C 177.655 - 221 I CA 65.143 - 221 I CB 37.739 - 221 I N 124.784 - 222 I HN 7.502 - 222 I C 178.447 - 222 I CA 64.894 - 222 I CB 37.904 - 222 I N 108.052 - 223 K HN 7.354 - 223 K C 178.454 - 223 K CA 58.884 - 223 K CB 30.863 - 223 K N 124.388 - 224 G HN 8.135 - 224 G C 173.352 - 224 G CA 44.488 - 224 G N 107.651 - 225 S HN 7.490 - 225 S C 174.148 - 225 S CA 61.055 - 225 S CB 63.096 - 225 S N 114.808 - 226 S HN 7.341 - 226 S C 175.322 - 226 S CA 60.030 - 226 S CB 62.689 - 226 S N 114.914 - 227 L HN 7.859 - 227 L C 176.203 - 227 L CA 56.515 - 227 L CB 42.986 - 227 L N 120.587 - 228 S HN 7.040 - 228 S C 174.307 - 228 S CA 56.944 - 228 S CB 65.121 - 228 S N 109.228 - 229 D C 176.854 - 229 D CA 56.257 - 229 D CB 44.550 - 230 R HN 8.253 - 230 R C 173.905 - 230 R CA 55.532 - 230 R CB 33.808 - 230 R N 122.951 - 231 V HN 8.829 - 231 V C 171.995 - 231 V CA 58.506 - 231 V CB 35.261 - 231 V N 122.284 - 232 G HN 8.293 - 232 G C 172.120 - 232 G CA 43.097 - 232 G N 115.074 - 233 I HN 8.798 - 233 I C 174.423 - 233 I CA 59.684 - 233 I CB 40.195 - 233 I N 125.161 - 234 R HN 8.997 - 234 R C 174.068 - 234 R CA 54.594 - 234 R CB 29.727 - 234 R N 127.575 - 235 L HN 8.462 - 235 L C 176.074 - 235 L CA 53.828 - 235 L CB 45.836 - 235 L N 120.181 - 236 S HN 9.443 - 236 S C 174.134 - 236 S CA 56.162 - 236 S CB 64.926 - 236 S N 117.865 - 237 S HN 8.834 - 237 S C 174.460 - 237 S CA 60.894 - 237 S CB 63.002 - 237 S N 121.935 - 238 E HN 8.207 - 238 E C 174.481 - 238 E CA 55.941 - 238 E CB 31.659 - 238 E N 118.289 - 239 A HN 7.545 - 239 A C 173.550 - 239 A CA 50.621 - 239 A CB 20.181 - 239 A N 124.199 - 240 P C 176.129 - 240 P CA 63.694 - 240 P CB 32.090 - 241 A HN 8.598 - 241 A C 175.012 - 241 A CA 52.005 - 241 A CB 22.368 - 241 A N 125.994 - 242 L HN 8.232 - 242 L C 173.791 - 242 L CA 53.523 - 242 L CB 42.992 - 242 L N 123.046 - 243 F HN 9.131 - 243 F C 174.092 - 243 F CA 55.867 - 243 F CB 40.751 - 243 F N 125.161 - 244 Q HN 9.309 - 244 Q C 173.879 - 244 Q CA 55.320 - 244 Q CB 32.238 - 244 Q N 123.888 - 245 F HN 9.315 - 245 F C 174.234 - 245 F CA 56.472 - 245 F CB 40.362 - 245 F N 127.830 - 246 D HN 8.995 - 246 D C 175.817 - 246 D CA 55.924 - 246 D CB 41.738 - 246 D N 125.308 - 247 L HN 7.976 - 247 L C 176.876 - 247 L CA 53.170 - 247 L CB 43.746 - 247 L N 120.589 - 248 K C 177.235 - 248 K CA 59.154 - 248 K CB 31.641 - 249 S HN 7.488 - 249 S C 173.814 - 249 S CA 57.799 - 249 S CB 63.225 - 249 S N 112.620 - 250 G HN 7.694 - 250 G C 172.960 - 250 G CA 43.778 - 250 G N 111.222 - 251 F HN 8.736 - 251 F C 172.960 - 251 F CA 56.237 - 251 F CB 40.614 - 251 F N 116.569 - 252 L HN 8.997 - 252 L C 174.079 - 252 L CA 54.755 - 252 L CB 43.528 - 252 L N 121.724 - 253 Q HN 9.552 - 253 Q C 173.648 - 253 Q CA 53.867 - 253 Q CB 32.466 - 253 Q N 125.875 - 254 F HN 9.054 - 254 F C 174.872 - 254 F CA 56.576 - 254 F CB 42.597 - 254 F N 118.534 - 255 F HN 9.805 - 255 F C 175.890 - 255 F CA 56.584 - 255 F CB 40.876 - 255 F N 122.059 - 256 L HN 9.481 - 256 L C 175.016 - 256 L CA 52.947 - 256 L CB 46.784 - 256 L N 126.461 - 257 A HN 8.722 - 257 A CA 50.906 - 257 A CB 18.132 - 257 A N 132.841 - 258 P C 175.592 - 258 P CA 62.155 - 258 P CB 31.919 - 259 K HN 8.249 - 259 K C 176.167 - 259 K CA 55.884 - 259 K CB 32.905 - 259 K N 120.527 - -S2 -4 0.501170494505 M -5 0.555369511895 A -6 0.659418795152 S -7 0.780424729832 M -8 0.85088100238 L -9 0.869940603597 E -10 0.877469821941 A -11 0.854366278059 K -12 0.834536252602 F -13 0.825621290124 E -14 0.825684402416 E -15 0.833268831091 A -16 0.833243739872 S -17 0.852997050707 L -18 0.871067821866 F -19 0.892389057229 K -20 0.895544222696 R -21 0.898291751583 I -22 0.888890389725 I -23 0.87151724847 D -24 0.830368065786 G -25 0.820729912391 F -26 0.817743593717 K -27 0.850792606246 D -28 0.856125550684 C -29 0.872723471571 V -30 0.873152767669 Q -31 0.874401251119 L -32 0.865062068774 V -33 0.827602706877 N -34 0.80858591274 F -35 0.795180047417 Q -36 0.823793965082 C -37 0.840109242183 K -38 0.866775332052 E -39 0.872924296602 D -40 0.889123084384 G -41 0.88829914719 I -42 0.888664609175 I -43 0.887084256204 A -44 0.888913231421 Q -45 0.891888503016 A -46 0.892590520536 V -47 0.882182666264 D -48 0.875236947036 D -49 0.850750560696 S -50 0.857574203712 R -51 0.864639181178 V -52 0.891101324446 L -53 0.895115756014 L -54 0.900596688253 V -55 0.897106366054 S -56 0.889930568596 L -57 0.85380032869 E -58 0.837362068177 I -59 0.83006432248 G -60 0.842756926242 V -61 0.822252897566 E -62 0.792095547174 A -63 0.787189555392 F -64 0.813511840905 Q -65 0.857123964716 E -66 0.868564648793 Y -67 0.874719325188 R -68 0.862643237486 C -69 0.858658993423 D -70 0.842728078192 H -71 0.829967990383 P -72 0.844330131039 V -73 0.850959782018 T -74 0.878349195843 L -75 0.87172989031 G -76 0.88446136739 M -77 0.889476176416 D -78 0.902759049967 L -79 0.905055413013 T -80 0.895670086166 S -81 0.890069839002 L -82 0.89401518898 S -83 0.898265022504 K -84 0.893512045267 I -85 0.878243422646 L -91 0.845719101845 T -92 0.867250231294 D -93 0.858672988916 T -94 0.874517452778 L -95 0.874135213138 T -96 0.885995979888 L -97 0.873399173926 I -98 0.850867434324 A -99 0.791261158488 D -100 0.679700597174 N -101 0.628088248533 T -102 0.645983475053 P -103 0.757629558837 D -104 0.859021093281 S -105 0.896559956386 I -106 0.875588190769 I -107 0.854295212016 L -108 0.842103617136 L -109 0.842336151425 F -110 0.842627730137 E -117 0.88648964313 I -118 0.89313717443 A -119 0.889540290917 E -120 0.891179213977 Y -121 0.871892683832 S -122 0.840165161374 L -123 0.799777302811 K -124 0.779812156019 L -125 0.780063068212 M -126 0.771138348085 D -127 0.767857277533 I -128 0.762171496361 D -129 0.762874196433 A -130 0.754528601493 D -131 0.735766867687 F -132 0.732865598666 L -133 0.706628445257 K -134 0.649092426366 I -135 0.632241211784 E -136 0.649130479118 E -137 0.712753381136 L -138 0.761787335263 Q -139 0.805168445739 Y -140 0.857694335602 D -141 0.876376128298 S -142 0.877756560993 T -143 0.85123884066 L -144 0.774080878673 S -145 0.758752252046 L -146 0.784341182677 P -147 0.87845732639 S -148 0.918118444473 S -149 0.909939956875 E -150 0.877574344836 F -151 0.864528616377 S -152 0.872316342902 K -153 0.902404272707 I -154 0.921725613187 V -155 0.925637998216 R -156 0.914183785939 D -157 0.887258365886 L -158 0.8479552607 S -159 0.839191265933 Q -160 0.846145288796 L -161 0.876478034142 S -162 0.881027910739 D -163 0.881914732976 S -164 0.882648989465 I -165 0.885911414443 N -166 0.883229272243 I -167 0.868336772376 M -168 0.856219769059 I -169 0.853919761616 T -172 0.863404268705 T -173 0.859189838293 I -174 0.86980212718 K -175 0.880304935 F -176 0.894297999858 V -177 0.891884917045 A -178 0.888766380976 D -179 0.878710398861 G -180 0.883044981778 D -181 0.873860783537 I -182 0.878861278821 G -183 0.871851206849 S -184 0.87254044981 G -185 0.865456296927 S -186 0.865240675059 V -187 0.857310334247 I -188 0.828070769532 I -189 0.738075975992 K -190 0.646116672179 P -200 0.777633706991 S -201 0.813680864365 I -202 0.862029603322 K -203 0.897102462113 L -204 0.898571388861 E -205 0.895297702085 M -206 0.87698174067 D -207 0.866100373072 Q -208 0.850720386814 P -209 0.865569982111 V -210 0.868497572875 D -211 0.883578693433 L -212 0.864728534871 T -213 0.863887587402 F -214 0.860324852904 G -215 0.881770697591 A -216 0.893378874574 K -217 0.894526619687 Y -218 0.893220122659 L -219 0.896061847307 L -220 0.913308446433 D -221 0.915464661679 I -222 0.908449481819 I -223 0.879244183436 K -224 0.848818761339 G -225 0.829843009488 S -226 0.826358809488 S -227 0.849105714941 L -228 0.872934154647 S -229 0.905757988077 D -230 0.914931224685 R -231 0.921875929459 V -232 0.905853036416 G -233 0.891848837506 I -234 0.873488627302 R -235 0.860623929938 L -236 0.834231971974 S -237 0.798334937998 S -238 0.743776457455 E -239 0.734597097437 A -240 0.753163730539 P -241 0.817952036121 A -242 0.85523629823 L -243 0.873236908025 F -244 0.874343340602 Q -245 0.872101841278 F -246 0.867223345798 D -247 0.849238680618 L -248 0.834836092504 K -249 0.83132635811 S -250 0.843482877747 G -251 0.867688958213 F -252 0.880782817731 L -253 0.88495811698 Q -254 0.878044613297 F -255 0.872772199958 F -256 0.870385853558 L -257 0.818432725433 A -258 0.754219594912 P -259 0.707990794621 K - -pH -7.00 diff --git a/train_model/shifts/7242.tab b/train_model/shifts/7242.tab deleted file mode 100644 index bfedbf3..0000000 --- a/train_model/shifts/7242.tab +++ /dev/null @@ -1,1566 +0,0 @@ -REMARK 76 E HN 7.399 54.673 33.775 -REMARK 76 E HA 4.102 54.673 33.775 -REMARK 76 E CA 59.020 54.673 33.775 -REMARK 76 E CB 29.950 54.673 33.775 -REMARK 76 E CG 35.638 54.673 33.775 -REMARK 76 E N 120.343 54.673 33.775 -REMARK 77 Q HN 8.805 57.837 33.775 -REMARK 77 Q HA 4.096 57.837 33.775 -REMARK 77 Q CA 58.241 57.837 33.775 -REMARK 77 Q CB 29.000 57.837 33.775 -REMARK 77 Q CG 34.168 57.837 33.775 -REMARK 77 Q N 116.717 57.837 33.775 -REMARK 78 N HN 7.091 61.290 33.775 -REMARK 78 N HA 4.956 61.290 33.775 -REMARK 78 N CA 53.100 61.290 33.775 -REMARK 78 N CB 39.071 61.290 33.775 -REMARK 78 N N 112.810 61.290 33.775 -REMARK 79 N HN 7.842 63.880 33.775 -REMARK 79 N HA 4.808 63.880 33.775 -REMARK 79 N CA 54.476 63.880 33.775 -REMARK 79 N CB 36.679 63.880 33.775 -REMARK 79 N N 115.076 63.880 33.775 -REMARK 80 K HN 8.881 64.253 33.775 -REMARK 80 K HA 4.799 64.253 33.775 -REMARK 80 K CA 54.513 64.253 33.775 -REMARK 80 K CB 35.300 64.253 33.775 -REMARK 80 K CG 24.773 64.253 33.775 -REMARK 80 K N 114.563 64.253 33.775 -REMARK 81 T HN 7.984 65.613 33.775 -REMARK 81 T HA 3.840 65.613 33.775 -REMARK 81 T CA 67.420 65.613 33.775 -REMARK 81 T CB 68.135 65.613 33.775 -REMARK 81 T N 117.170 65.613 33.775 -REMARK 82 E HN 8.512 66.377 33.775 -REMARK 82 E HA 4.252 66.377 33.775 -REMARK 82 E CA 60.004 66.377 33.775 -REMARK 82 E CB 28.821 66.377 33.775 -REMARK 82 E CG 36.525 66.377 33.775 -REMARK 82 E N 121.704 66.377 33.775 -REMARK 83 V HN 7.869 64.247 33.775 -REMARK 83 V HA 4.036 64.247 33.775 -REMARK 83 V CA 65.201 64.247 33.775 -REMARK 83 V CB 31.767 64.247 33.775 -REMARK 83 V N 118.875 64.247 33.775 -REMARK 84 W HN 8.922 61.020 33.775 -REMARK 84 W HA 4.464 61.020 33.775 -REMARK 84 W CA 61.678 61.020 33.775 -REMARK 84 W CB 29.211 61.020 33.775 -REMARK 84 W N 125.444 61.020 33.775 -REMARK 85 E HN 8.044 59.843 33.775 -REMARK 85 E HA 3.920 59.843 33.775 -REMARK 85 E CA 59.223 59.843 33.775 -REMARK 85 E CB 29.704 59.843 33.775 -REMARK 85 E CG 35.913 59.843 33.775 -REMARK 85 E N 116.263 59.843 33.775 -REMARK 86 R HN 8.504 64.870 33.775 -REMARK 86 R HA 4.227 64.870 33.775 -REMARK 86 R CA 58.052 64.870 33.775 -REMARK 86 R CB 31.327 64.870 33.775 -REMARK 86 R CG 27.340 64.870 33.775 -REMARK 86 R N 115.529 64.870 33.775 -REMARK 87 S HN 8.118 64.277 33.775 -REMARK 87 S HA 4.772 64.277 33.775 -REMARK 87 S CA 59.532 64.277 33.775 -REMARK 87 S CB 65.448 64.277 33.775 -REMARK 87 S N 111.503 64.277 33.775 -REMARK 88 L HN 8.291 61.647 33.775 -REMARK 88 L HA 3.961 61.647 33.775 -REMARK 88 L CA 58.299 61.647 33.775 -REMARK 88 L CB 43.262 61.647 33.775 -REMARK 88 L N 119.095 61.647 33.775 -REMARK 89 K HN 8.689 60.223 33.775 -REMARK 89 K HA 2.728 60.223 33.775 -REMARK 89 K CA 59.862 60.223 33.775 -REMARK 89 K CB 30.690 60.223 33.775 -REMARK 89 K CG 23.373 60.223 33.775 -REMARK 89 K N 121.590 60.223 33.775 -REMARK 90 E HN 7.951 57.907 33.775 -REMARK 90 E HA 4.019 57.907 33.775 -REMARK 90 E CA 58.592 57.907 33.775 -REMARK 90 E CB 29.443 57.907 33.775 -REMARK 90 E CG 36.104 57.907 33.775 -REMARK 90 E N 116.977 57.907 33.775 -REMARK 108 V HN 8.116 54.587 33.775 -REMARK 108 V HA 3.308 54.587 33.775 -REMARK 108 V CA 66.187 54.587 33.775 -REMARK 108 V CB 31.463 54.587 33.775 -REMARK 108 V N 121.083 54.587 33.775 -REMARK 109 S HN 7.830 61.023 33.775 -REMARK 109 S HA 4.491 61.023 33.775 -REMARK 109 S CA 61.047 61.023 33.775 -REMARK 109 S CB 62.696 61.023 33.775 -REMARK 109 S N 113.663 61.023 33.775 -REMARK 110 K HN 7.680 67.013 33.775 -REMARK 110 K HA 4.079 67.013 33.775 -REMARK 110 K CA 59.120 67.013 33.775 -REMARK 110 K CB 32.415 67.013 33.775 -REMARK 110 K CG 25.020 67.013 33.775 -REMARK 110 K N 123.323 67.013 33.775 -REMARK 111 I HN 7.362 69.137 33.775 -REMARK 111 I HA 4.613 69.137 33.775 -REMARK 111 I CA 61.821 69.137 33.775 -REMARK 111 I CB 37.951 69.137 33.775 -REMARK 111 I N 111.641 69.137 33.775 -REMARK 112 G HN 7.681 69.193 33.775 -REMARK 112 G HA2 4.227 69.193 33.775 -REMARK 112 G HA3 3.765 69.193 33.775 -REMARK 112 G CA 45.727 69.193 33.775 -REMARK 112 G N 107.309 69.193 33.775 -REMARK 113 L HN 7.283 68.513 33.775 -REMARK 113 L HA 4.949 68.513 33.775 -REMARK 113 L CA 52.876 68.513 33.775 -REMARK 113 L CB 42.276 68.513 33.775 -REMARK 113 L N 119.062 68.513 33.775 -REMARK 114 D HN 8.787 64.833 33.775 -REMARK 114 D HA 4.707 64.833 33.775 -REMARK 114 D CA 54.108 64.833 33.775 -REMARK 114 D CB 41.824 64.833 33.775 -REMARK 114 D N 122.713 64.833 33.775 -REMARK 115 T HN 8.095 62.347 33.775 -REMARK 115 T HA 4.652 62.347 33.775 -REMARK 115 T CA 61.022 62.347 33.775 -REMARK 115 T CB 70.668 62.347 33.775 -REMARK 115 T N 113.543 62.347 33.775 -REMARK 116 E HN 8.740 62.103 33.775 -REMARK 116 E HA 4.545 62.103 33.775 -REMARK 116 E CA 55.834 62.103 33.775 -REMARK 116 E CB 30.936 62.103 33.775 -REMARK 116 E CG 36.314 62.103 33.775 -REMARK 116 E N 123.404 62.103 33.775 -REMARK 117 G HN 8.287 62.027 33.775 -REMARK 117 G HA2 4.220 62.027 33.775 -REMARK 117 G HA3 3.587 62.027 33.775 -REMARK 117 G CA 44.765 62.027 33.775 -REMARK 117 G N 109.471 62.027 33.775 -REMARK 118 E HN 8.246 61.857 33.775 -REMARK 118 E HA 4.182 61.857 33.775 -REMARK 118 E CA 56.820 61.857 33.775 -REMARK 118 E CB 29.848 61.857 33.775 -REMARK 118 E CG 35.563 61.857 33.775 -REMARK 118 E N 119.663 61.857 33.775 -REMARK 119 T HN 8.621 62.367 33.775 -REMARK 119 T HA 4.152 62.367 33.775 -REMARK 119 T CA 63.528 62.367 33.775 -REMARK 119 T CB 69.007 62.367 33.775 -REMARK 119 T N 118.190 62.367 33.775 -REMARK 120 C HN 8.289 61.413 33.775 -REMARK 120 C HA 4.511 61.413 33.775 -REMARK 120 C CA 59.077 61.413 33.775 -REMARK 120 C CB 29.704 61.413 33.775 -REMARK 120 C N 120.308 61.413 33.775 -REMARK 121 G HA2 4.170 58.067 33.775 -REMARK 121 G HA3 3.923 58.067 33.775 -REMARK 121 G CA 46.220 58.067 33.775 -REMARK 122 N HN 7.430 54.200 33.775 -REMARK 122 N HA 4.744 54.200 33.775 -REMARK 122 N CA 52.039 54.200 33.775 -REMARK 122 N CB 40.116 54.200 33.775 -REMARK 122 N N 112.645 54.200 33.775 -REMARK 148 K HN 8.349 55.453 33.775 -REMARK 148 K HA 4.198 55.453 33.775 -REMARK 148 K CA 57.806 55.453 33.775 -REMARK 148 K CB 32.121 55.453 33.775 -REMARK 148 K N 117.737 55.453 33.775 -REMARK 149 R HN 7.741 55.007 33.775 -REMARK 149 R HA 4.496 55.007 33.775 -REMARK 149 R CA 55.094 55.007 33.775 -REMARK 149 R CB 30.761 55.007 33.775 -REMARK 149 R CG 27.485 55.007 33.775 -REMARK 149 R N 115.923 55.007 33.775 - -DATA SEQUENCE SMKVLLLKDA KEDDCGQDPY IRELGLYGLE ATLIPVLSFE FLSLPSFSEK -DATA SEQUENCE LSHPEDYGGL IFTSPRAVEA AELCLEQNNK TEVWERSLKE KWNAKSVYVV -DATA SEQUENCE GNATASLVSK IGLDTEGETC GNAEKLAEYI CSRESSALPL LFPCGNLKRE -DATA SEQUENCE ILPKALKDKG IAMESITVYQ TVAHPGIQGN LNSYYSQQGV PASITFFSPS -DATA SEQUENCE GLTYSLKHIQ ELSGDNIDQI KFAAIGPTTA RALAAQGLPV SCTAESPTPQ -DATA SEQUENCE ALATGIRKAL QPHGCC -DATA SEQUENCE ALATGIRKAL QPHGCC - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 S HA 4.030 - 1 S CA 57.545 - 1 S CB 64.652 - 2 M HA 4.594 - 2 M CA 55.019 - 2 M CB 34.141 - 2 M CG 32.736 - 3 K HN 8.484 - 3 K HA 4.924 - 3 K CA 55.834 - 3 K CB 33.401 - 3 K CG 25.759 - 3 K N 122.610 - 4 V HN 8.325 - 4 V HA 4.787 - 4 V CA 59.285 - 4 V CB 34.880 - 4 V N 117.591 - 5 L HN 8.387 - 5 L HA 4.871 - 5 L CA 52.876 - 5 L CB 44.987 - 5 L N 126.237 - 6 L HN 9.192 - 6 L HA 4.559 - 6 L CA 53.369 - 6 L CB 42.600 - 6 L N 126.326 - 7 L HN 8.116 - 7 L HA 5.269 - 7 L CA 53.122 - 7 L CB 38.578 - 7 L N 127.484 - 8 K HN 7.194 - 8 K HA 4.164 - 8 K CA 55.094 - 8 K CB 34.387 - 8 K N 121.930 - 9 D HN 8.099 - 9 D HA 4.406 - 9 D CA 56.080 - 9 D CB 40.797 - 9 D N 120.117 - 10 A HN 7.943 - 10 A HA 4.618 - 10 A CA 51.150 - 10 A CB 21.450 - 10 A N 119.688 - 11 K HN 8.812 - 11 K HA 4.364 - 11 K CA 55.834 - 11 K CB 33.401 - 11 K CG 24.839 - 11 K N 122.610 - 12 E HN 9.000 - 12 E HA 4.249 - 12 E CA 56.573 - 12 E CB 30.600 - 12 E N 125.555 - 13 D HN 8.400 - 13 D HA 4.643 - 13 D CA 54.035 - 13 D CB 41.654 - 13 D N 121.026 - 14 D HN 8.390 - 14 D HA 4.641 - 14 D CA 54.601 - 14 D CB 41.043 - 14 D N 121.020 - 15 C HN 8.610 - 15 C HA 4.424 - 15 C CA 59.039 - 15 C CB 27.239 - 15 C N 118.320 - 16 G HN 8.370 - 16 G CA 45.440 - 16 G N 109.420 - 17 Q HN 7.936 - 17 Q HA 4.538 - 17 Q CA 54.597 - 17 Q CB 31.183 - 17 Q CG 33.894 - 17 Q N 118.809 - 18 D HN 8.828 - 18 D HA 4.920 - 18 D CA 52.876 - 18 D CB 43.700 - 18 D N 127.031 - 19 P HA 4.274 - 19 P CA 64.946 - 19 P CB 32.600 - 20 Y HN 9.176 - 20 Y HA 3.978 - 20 Y CA 63.229 - 20 Y CB 37.345 - 20 Y N 119.393 - 21 I HN 7.846 - 21 I HA 3.574 - 21 I CA 64.708 - 21 I CB 37.345 - 21 I N 120.003 - 22 R HN 8.059 - 22 R HA 3.990 - 22 R CA 59.090 - 22 R CB 30.500 - 22 R CG 27.059 - 22 R N 119.663 - 23 E HN 7.865 - 23 E HA 3.989 - 23 E CA 59.113 - 23 E CB 29.900 - 23 E CG 35.127 - 23 E N 118.643 - 24 L HN 7.752 - 24 L HA 4.044 - 24 L CA 59.285 - 24 L CB 39.800 - 24 L N 116.715 - 25 G HN 7.969 - 25 G HA2 4.163 - 25 G HA3 3.988 - 25 G CA 46.740 - 25 G N 106.308 - 26 L HN 7.554 - 26 L HA 4.069 - 26 L CA 57.000 - 26 L CB 41.043 - 26 L N 122.610 - 27 Y HN 7.412 - 27 Y HA 4.646 - 27 Y CA 57.066 - 27 Y CB 38.578 - 27 Y N 116.490 - 28 G HN 7.838 - 28 G HA2 4.116 - 28 G HA3 3.852 - 28 G CA 45.627 - 28 G N 107.316 - 29 L HN 7.458 - 29 L HA 4.763 - 29 L CA 53.125 - 29 L CB 42.300 - 29 L N 119.890 - 30 E HN 8.547 - 30 E HA 4.257 - 30 E CA 55.565 - 30 E CB 30.202 - 30 E CG 36.029 - 30 E N 125.104 - 31 A HN 8.570 - 31 A HA 5.660 - 31 A CA 50.342 - 31 A CB 23.048 - 31 A N 131.078 - 32 T HN 8.118 - 32 T HA 4.449 - 32 T CA 61.750 - 32 T CB 71.611 - 32 T N 117.963 - 33 L HN 9.029 - 33 L HA 5.282 - 33 L CA 54.108 - 33 L CB 44.494 - 33 L N 130.007 - 34 I HN 8.391 - 34 I HA 4.433 - 34 I CA 57.806 - 34 I CB 41.536 - 34 I N 126.917 - 35 P HA 4.633 - 35 P CA 61.011 - 35 P CB 32.415 - 36 V HN 8.053 - 36 V HA 4.663 - 36 V CA 61.011 - 36 V CB 34.117 - 36 V N 109.916 - 37 L HN 8.165 - 37 L HA 5.267 - 37 L CA 53.369 - 37 L CB 44.987 - 37 L N 121.364 - 38 S HN 8.684 - 38 S HA 4.422 - 38 S CA 56.080 - 38 S CB 64.955 - 38 S N 115.017 - 39 F HN 8.296 - 39 F HA 5.424 - 39 F CA 56.573 - 39 F CB 41.783 - 39 F N 119.574 - 40 E HN 8.681 - 40 E HA 4.493 - 40 E CA 53.862 - 40 E CB 33.401 - 40 E N 121.477 - 41 F HN 8.630 - 41 F HA 5.512 - 41 F CA 58.052 - 41 F CB 40.797 - 41 F N 121.024 - 42 L HN 8.439 - 42 L HA 4.725 - 42 L CA 54.226 - 42 L CB 45.727 - 42 L N 121.930 - 43 S HN 8.380 - 43 S HA 4.170 - 43 S CA 58.052 - 43 S CB 61.504 - 43 S N 106.743 - 44 L HN 8.590 - 44 L HA 4.439 - 44 L CA 58.792 - 44 L CB 37.900 - 44 L N 117.181 - 45 P HA 4.245 - 45 P CA 66.680 - 45 P CB 31.100 - 46 S HN 7.670 - 46 S HA 4.350 - 46 S CA 61.011 - 46 S CB 62.805 - 46 S N 114.020 - 47 F HN 8.692 - 47 F HA 4.667 - 47 F CA 56.850 - 47 F CB 37.839 - 47 F N 121.930 - 48 S HN 8.565 - 48 S HA 3.884 - 48 S CA 61.997 - 48 S CB 62.983 - 48 S N 114.903 - 49 E HN 7.682 - 49 E HA 4.297 - 49 E CA 59.039 - 49 E CB 29.457 - 49 E CG 36.008 - 49 E N 123.916 - 50 K HN 8.178 - 50 K HA 4.624 - 50 K CA 60.440 - 50 K CB 32.500 - 50 K N 122.380 - 51 L HN 8.475 - 51 L HA 4.536 - 51 L CA 57.313 - 51 L CB 41.783 - 51 L N 115.923 - 52 S HN 7.554 - 52 S HA 4.786 - 52 S CA 59.582 - 52 S CB 62.983 - 52 S N 111.163 - 53 H HN 8.122 - 53 H HA 5.197 - 53 H CA 54.601 - 53 H CB 28.964 - 53 H N 119.550 - 54 P HA 3.393 - 54 P CA 64.708 - 54 P CB 28.500 - 55 E HN 9.527 - 55 E HA 3.917 - 55 E CA 58.052 - 55 E CB 27.400 - 55 E N 116.414 - 56 D HN 7.712 - 56 D HA 4.434 - 56 D CA 54.848 - 56 D CB 41.290 - 56 D N 120.485 - 57 Y HN 7.545 - 57 Y HA 5.345 - 57 Y CA 57.559 - 57 Y CB 44.248 - 57 Y N 115.243 - 58 G HN 8.863 - 58 G HA2 4.415 - 58 G HA3 3.599 - 58 G CA 44.241 - 58 G N 105.814 - 59 G HN 7.716 - 59 G HA2 5.106 - 59 G HA3 4.287 - 59 G CA 45.727 - 59 G N 105.836 - 60 L HN 8.667 - 60 L HA 5.386 - 60 L CA 54.108 - 60 L CB 48.685 - 60 L N 122.670 - 61 I HN 8.195 - 61 I HA 5.012 - 61 I CA 59.778 - 61 I CB 41.600 - 61 I N 120.165 - 62 F HN 8.985 - 62 F HA 5.380 - 62 F CA 56.080 - 62 F CB 43.200 - 62 F N 120.343 - 63 T HN 10.098 - 63 T HA 5.027 - 63 T CA 60.764 - 63 T CB 69.146 - 63 T N 111.050 - 64 S HN 7.449 - 64 S HA 5.224 - 64 S CA 54.355 - 64 S CB 65.941 - 64 S N 115.186 - 65 P HA 4.104 - 65 P CA 64.890 - 65 P CB 32.300 - 65 P CG 27.239 - 66 R HN 7.733 - 66 R HA 3.942 - 66 R CA 57.559 - 66 R CB 29.457 - 66 R N 115.697 - 67 A HN 7.071 - 67 A HA 4.133 - 67 A CA 54.601 - 67 A CB 20.460 - 67 A N 118.643 - 68 V HN 6.982 - 68 V HA 3.402 - 68 V CA 64.708 - 68 V CB 30.936 - 68 V N 117.197 - 69 E HN 8.113 - 69 E HA 3.917 - 69 E CA 59.285 - 69 E CB 29.500 - 69 E N 121.103 - 70 A HN 7.917 - 70 A HA 3.418 - 70 A CA 54.848 - 70 A CB 18.364 - 70 A N 119.792 - 71 A HN 7.563 - 71 A HA 3.700 - 71 A CA 54.108 - 71 A CB 16.628 - 71 A N 121.501 - 72 E HN 7.889 - 72 E HA 3.423 - 72 E CA 59.778 - 72 E CB 30.197 - 72 E CG 36.359 - 72 E N 117.737 - 73 L HN 8.190 - 73 L HA 4.023 - 73 L CA 57.313 - 73 L CB 42.276 - 73 L N 118.914 - 74 C HN 8.741 - 74 C HA 4.126 - 74 C CA 60.518 - 74 C CB 26.006 - 74 C N 117.784 - 75 L HN 7.322 - 75 L HA 3.817 - 75 L CA 57.313 - 75 L CB 41.536 - 75 L N 125.217 - 91 K HN 7.142 - 91 K HA 4.010 - 91 K CA 59.056 - 91 K CB 32.900 - 91 K CG 25.614 - 91 K N 118.643 - 92 W HN 8.195 - 92 W HA 4.246 - 92 W CA 61.011 - 92 W CB 29.704 - 92 W N 120.230 - 93 N HN 8.470 - 93 N HA 4.821 - 93 N CA 54.601 - 93 N CB 38.555 - 93 N N 116.037 - 94 A HN 7.053 - 94 A HA 4.458 - 94 A CA 52.136 - 94 A CB 18.648 - 94 A N 119.254 - 95 K HN 7.718 - 95 K HA 4.693 - 95 K CA 54.108 - 95 K CB 33.894 - 95 K CG 25.266 - 95 K N 121.137 - 96 S HN 7.533 - 96 S HA 4.400 - 96 S CA 59.285 - 96 S CB 64.708 - 96 S N 114.903 - 97 V HN 8.247 - 97 V HA 4.671 - 97 V CA 61.504 - 97 V CB 32.662 - 97 V N 126.172 - 98 Y HN 9.070 - 98 Y HA 5.175 - 98 Y CA 56.820 - 98 Y CB 41.043 - 98 Y N 127.262 - 99 V HN 8.837 - 99 V HA 5.603 - 99 V CA 59.778 - 99 V CB 36.596 - 99 V N 118.757 - 100 V HN 7.918 - 100 V HA 4.607 - 100 V CA 61.191 - 100 V CB 34.634 - 100 V N 122.610 - 101 G HN 8.265 - 101 G HA2 4.608 - 101 G HA3 3.842 - 101 G CA 44.494 - 101 G N 114.577 - 102 N HA 4.423 - 102 N CA 56.573 - 102 N CB 38.332 - 103 A HA 4.241 - 103 A CA 54.893 - 103 A CB 17.378 - 104 T HN 7.560 - 104 T HA 3.353 - 104 T CA 65.941 - 104 T CB 67.173 - 104 T N 115.470 - 105 A HN 8.088 - 105 A HA 3.778 - 105 A CA 55.698 - 105 A CB 18.118 - 105 A N 122.277 - 106 S HN 7.902 - 106 S HA 4.241 - 106 S CA 61.504 - 106 S CB 62.736 - 106 S N 113.250 - 107 L HN 7.407 - 107 L HA 4.189 - 107 L CA 56.792 - 107 L CB 41.783 - 107 L N 121.648 - 123 A HA 3.968 - 123 A CA 55.341 - 123 A CB 18.714 - 124 E HN 8.953 - 124 E HA 3.849 - 124 E CA 60.518 - 124 E CB 28.706 - 124 E CG 37.246 - 124 E N 120.230 - 125 K HN 8.434 - 125 K HA 4.205 - 125 K CA 57.500 - 125 K CB 32.000 - 125 K N 119.679 - 126 L HN 8.027 - 126 L HA 4.507 - 126 L CA 57.806 - 126 L CB 41.100 - 126 L N 121.817 - 127 A HN 8.431 - 127 A HA 3.699 - 127 A CA 55.587 - 127 A CB 17.636 - 127 A N 121.189 - 128 E HN 7.379 - 128 E HA 3.947 - 128 E CA 59.054 - 128 E CB 29.677 - 128 E CG 36.003 - 128 E N 122.270 - 129 Y HN 8.100 - 129 Y HA 4.248 - 129 Y CA 61.011 - 129 Y CB 39.071 - 129 Y N 122.183 - 130 I HN 8.942 - 130 I HA 3.158 - 130 I CA 65.941 - 130 I CB 38.085 - 130 I N 120.683 - 131 C HN 8.004 - 131 C HA 4.111 - 131 C CA 62.550 - 131 C CB 26.689 - 131 C N 115.357 - 132 S HN 7.581 - 132 S HA 4.431 - 132 S CA 59.437 - 132 S CB 63.969 - 132 S N 113.910 - 133 R HN 7.366 - 133 R HA 4.506 - 133 R CA 55.587 - 133 R CB 32.415 - 133 R CG 26.187 - 133 R N 120.889 - 134 E HN 8.331 - 134 E HA 4.298 - 134 E CA 57.066 - 134 E CB 29.800 - 134 E CG 36.335 - 134 E N 120.797 - 135 S HN 8.582 - 135 S HA 4.585 - 135 S CA 58.042 - 135 S CB 64.325 - 135 S N 119.444 - 136 S HN 8.913 - 136 S HA 4.512 - 136 S CA 58.052 - 136 S CB 63.947 - 136 S N 119.125 - 137 A HN 8.528 - 137 A HA 4.387 - 137 A CA 52.753 - 137 A CB 19.224 - 137 A N 125.920 - 138 L HN 8.029 - 138 L HA 4.551 - 138 L CA 52.383 - 138 L CB 41.700 - 138 L N 120.003 - 139 P HA 4.176 - 139 P CA 62.490 - 139 P CB 31.676 - 140 L HN 8.200 - 140 L HA 4.618 - 140 L CA 54.601 - 140 L CB 42.769 - 140 L N 123.630 - 141 L HN 8.817 - 141 L HA 4.953 - 141 L CA 54.601 - 141 L CB 41.600 - 141 L N 126.579 - 142 F HN 9.029 - 142 F HA 5.785 - 142 F CA 51.397 - 142 F CB 41.043 - 142 F N 126.804 - 143 P HA 5.017 - 143 P CA 60.271 - 143 P CB 31.922 - 144 C HN 8.912 - 144 C HA 4.689 - 144 C CA 55.834 - 144 C CB 31.500 - 144 C N 122.497 - 145 G HN 7.663 - 145 G HA2 3.989 - 145 G HA3 2.820 - 145 G CA 43.262 - 145 G N 107.282 - 146 N HA 4.356 - 146 N CA 54.348 - 146 N CB 38.825 - 147 L HN 8.736 - 147 L HA 3.901 - 147 L CA 57.641 - 147 L CB 41.963 - 147 L N 128.731 - 150 E HN 7.432 - 150 E HA 4.292 - 150 E CA 55.320 - 150 E CB 30.500 - 150 E N 118.983 - 151 I HA 4.445 - 151 I CA 61.493 - 151 I CB 39.536 - 152 L HN 8.588 - 152 L HA 4.043 - 152 L CA 59.012 - 152 L CB 40.057 - 152 L N 123.177 - 153 P HA 4.220 - 153 P CA 66.680 - 153 P CB 30.600 - 154 K HN 7.781 - 154 K HA 4.010 - 154 K CA 58.870 - 154 K CB 32.400 - 154 K N 117.968 - 155 A HN 7.561 - 155 A HA 4.129 - 155 A CA 54.601 - 155 A CB 18.254 - 155 A N 120.570 - 156 L HN 8.106 - 156 L HA 4.035 - 156 L CA 57.270 - 156 L CB 39.765 - 156 L N 115.357 - 157 K HN 8.073 - 157 K HA 4.102 - 157 K CA 59.530 - 157 K CB 31.922 - 157 K N 122.497 - 158 D HN 8.478 - 158 D HA 4.433 - 158 D CA 56.671 - 158 D CB 40.140 - 158 D N 120.195 - 159 K HN 7.195 - 159 K HA 4.449 - 159 K CA 54.640 - 159 K CB 33.155 - 159 K CG 25.065 - 159 K N 116.943 - 160 G HN 7.990 - 160 G HA2 4.086 - 160 G HA3 3.816 - 160 G CA 45.930 - 160 G N 108.706 - 161 I HN 7.847 - 161 I HA 4.138 - 161 I CA 58.823 - 161 I CB 37.345 - 161 I N 122.563 - 162 A HN 8.578 - 162 A HA 4.298 - 162 A CA 52.450 - 162 A CB 18.668 - 162 A N 131.111 - 163 M HN 8.374 - 163 M HA 5.313 - 163 M CA 54.848 - 163 M CB 36.113 - 163 M CG 30.486 - 163 M N 121.024 - 164 E HN 9.376 - 164 E HA 4.775 - 164 E CA 55.209 - 164 E CB 32.169 - 164 E CG 36.172 - 164 E N 126.938 - 165 S HN 8.681 - 165 S HA 5.368 - 165 S CA 57.313 - 165 S CB 64.955 - 165 S N 122.970 - 166 I HN 8.209 - 166 I HA 4.403 - 166 I CA 58.792 - 166 I CB 40.304 - 166 I N 122.280 - 167 T HN 8.514 - 167 T HA 4.276 - 167 T CA 63.229 - 167 T CB 69.146 - 167 T N 128.073 - 168 V HN 8.926 - 168 V HA 5.288 - 168 V CA 59.532 - 168 V CB 33.155 - 168 V N 118.983 - 169 Y HN 7.426 - 169 Y HA 5.604 - 169 Y CA 56.327 - 169 Y CB 40.797 - 169 Y N 116.150 - 170 Q HN 8.745 - 170 Q HA 4.886 - 170 Q CA 53.623 - 170 Q CB 31.498 - 170 Q CG 32.169 - 170 Q N 113.883 - 171 T HN 8.545 - 171 T HA 4.828 - 171 T CA 61.997 - 171 T CB 69.885 - 171 T N 118.643 - 172 V HN 8.343 - 172 V HA 4.463 - 172 V CA 58.545 - 172 V CB 36.096 - 172 V N 119.550 - 173 A HN 7.700 - 173 A HA 3.727 - 173 A CA 52.136 - 173 A CB 18.044 - 173 A N 122.384 - 174 H HN 7.982 - 174 H HA 4.103 - 174 H CA 56.080 - 174 H CB 30.300 - 174 H N 124.537 - 175 P HA 4.309 - 175 P CA 64.462 - 175 P CB 31.781 - 175 P CG 26.992 - 176 G HN 10.365 - 176 G HA2 4.555 - 176 G HA3 3.664 - 176 G CA 44.741 - 176 G N 111.276 - 177 I HN 7.229 - 177 I HA 3.769 - 177 I CA 66.000 - 177 I CB 39.318 - 177 I N 120.325 - 178 Q HN 8.633 - 178 Q HA 3.278 - 178 Q CA 60.764 - 178 Q CB 27.732 - 178 Q CG 33.514 - 178 Q N 119.876 - 179 G HN 8.617 - 179 G HA2 3.912 - 179 G HA3 3.801 - 179 G CA 46.959 - 179 G N 107.423 - 180 N HN 8.898 - 180 N HA 4.702 - 180 N CA 55.587 - 180 N CB 37.839 - 180 N N 120.988 - 181 L HN 8.802 - 181 L HA 4.201 - 181 L CA 58.052 - 181 L CB 41.600 - 181 L N 122.615 - 182 N HN 8.744 - 182 N HA 4.379 - 182 N CA 57.066 - 182 N CB 38.578 - 182 N N 119.231 - 183 S HN 8.422 - 183 S HA 4.264 - 183 S CA 61.520 - 183 S CB 62.731 - 183 S N 115.905 - 184 Y HN 8.097 - 184 Y HA 4.098 - 184 Y CA 62.736 - 184 Y CB 38.578 - 184 Y N 122.515 - 185 Y HN 9.126 - 185 Y HA 4.077 - 185 Y CA 61.504 - 185 Y CB 38.332 - 185 Y N 119.777 - 186 S HN 8.179 - 186 S HA 4.252 - 186 S CA 61.467 - 186 S CB 62.983 - 186 S N 113.090 - 187 Q HN 7.877 - 187 Q HA 4.268 - 187 Q CA 57.559 - 187 Q CB 30.191 - 187 Q CG 34.175 - 187 Q N 117.963 - 188 Q HN 8.599 - 188 Q HA 4.248 - 188 Q CA 55.587 - 188 Q CB 28.225 - 188 Q CG 32.908 - 188 Q N 116.037 - 189 G HN 7.300 - 189 G HA2 4.097 - 189 G HA3 3.783 - 189 G CA 43.369 - 189 G N 108.680 - 190 V HN 7.850 - 190 V HA 3.542 - 190 V CA 60.025 - 190 V CB 32.169 - 190 V N 117.960 - 191 P HA 4.424 - 191 P CA 62.243 - 191 P CB 31.000 - 192 A HN 8.421 - 192 A HA 4.293 - 192 A CA 53.369 - 192 A CB 19.361 - 192 A N 120.219 - 193 S HN 7.287 - 193 S HA 5.065 - 193 S CA 55.341 - 193 S CB 65.485 - 193 S N 106.969 - 194 I HN 7.072 - 194 I HA 4.946 - 194 I CA 60.517 - 194 I CB 41.536 - 194 I N 127.371 - 195 T HN 8.478 - 195 T HA 5.013 - 195 T CA 61.257 - 195 T CB 70.378 - 195 T N 121.250 - 196 F HN 8.271 - 196 F HA 4.996 - 196 F CA 57.559 - 196 F CB 42.276 - 196 F N 122.837 - 197 F HN 9.364 - 197 F HA 4.531 - 197 F CA 58.045 - 197 F CB 40.797 - 197 F N 121.387 - 198 S HN 7.882 - 198 S HA 4.953 - 198 S CA 57.806 - 198 S CB 62.736 - 198 S N 114.085 - 199 P HA 4.018 - 199 P CA 65.219 - 200 S HA 3.919 - 200 S CA 61.750 - 200 S CB 62.243 - 201 G HN 8.220 - 201 G HA2 4.519 - 201 G HA3 3.655 - 201 G CA 47.452 - 201 G N 109.350 - 202 L HN 7.263 - 202 L HA 3.882 - 202 L CA 58.052 - 202 L CB 41.043 - 202 L N 122.044 - 203 T HN 7.999 - 203 T HA 3.713 - 203 T CA 66.461 - 203 T CB 68.159 - 203 T N 117.057 - 204 Y HN 8.023 - 204 Y HA 4.886 - 204 Y CA 57.066 - 204 Y CB 38.085 - 204 Y N 116.951 - 205 S HN 7.790 - 205 S HA 4.904 - 205 S CA 60.025 - 205 S CB 66.680 - 205 S N 110.596 - 206 L HN 8.574 - 206 L HA 4.014 - 206 L CA 59.318 - 206 L CB 40.800 - 206 L N 125.557 - 207 K HN 8.885 - 207 K HA 4.215 - 207 K CA 59.039 - 207 K CB 31.429 - 207 K CG 24.068 - 207 K N 117.737 - 208 H HN 6.903 - 208 H HA 4.636 - 208 H CA 57.806 - 208 H CB 30.690 - 208 H N 117.062 - 209 I HN 7.989 - 209 I HA 3.570 - 209 I CA 64.955 - 209 I CB 38.085 - 209 I N 119.248 - 210 Q HN 9.246 - 210 Q HA 4.050 - 210 Q CA 59.722 - 210 Q CB 28.200 - 210 Q CG 33.876 - 210 Q N 122.950 - 211 E HN 8.123 - 211 E HA 4.026 - 211 E CA 59.369 - 211 E CB 29.641 - 211 E CG 36.149 - 211 E N 121.035 - 212 L HN 8.103 - 212 L HA 3.988 - 212 L CA 56.573 - 212 L CB 41.536 - 212 L N 117.510 - 213 S HN 7.929 - 213 S HA 4.547 - 213 S CA 60.844 - 213 S CB 63.969 - 213 S N 111.389 - 214 G HN 7.627 - 214 G HA2 4.016 - 214 G HA3 3.753 - 214 G CA 46.720 - 214 G N 107.777 - 215 D HA 4.652 - 215 D CA 55.606 - 215 D CB 40.057 - 216 N HN 8.272 - 216 N HA 4.940 - 216 N CA 54.108 - 216 N CB 38.825 - 216 N N 115.243 - 217 I HN 7.528 - 217 I HA 4.038 - 217 I CA 64.079 - 217 I CB 39.071 - 217 I N 121.137 - 218 D HN 7.716 - 218 D HA 4.641 - 218 D CA 55.375 - 218 D CB 40.348 - 218 D N 118.996 - 219 Q HN 7.848 - 219 Q HA 4.323 - 219 Q CA 55.379 - 219 Q CB 29.200 - 219 Q CG 33.859 - 219 Q N 116.830 - 220 I HN 7.298 - 220 I HA 3.471 - 220 I CA 61.997 - 220 I CB 39.318 - 220 I N 122.157 - 221 K HN 7.963 - 221 K HA 4.522 - 221 K CA 53.615 - 221 K CB 30.300 - 221 K CG 25.020 - 221 K N 124.197 - 222 F HN 9.573 - 222 F HA 5.116 - 222 F CA 59.532 - 222 F CB 39.811 - 222 F N 128.617 - 223 A HN 9.360 - 223 A HA 5.493 - 223 A CA 49.425 - 223 A CB 23.029 - 223 A N 126.464 - 224 A HN 8.467 - 224 A HA 5.168 - 224 A CA 49.178 - 224 A CB 23.541 - 224 A N 121.137 - 225 I HN 7.244 - 225 I HA 4.059 - 225 I CA 57.836 - 225 I CB 39.318 - 225 I N 119.213 - 226 G HN 6.871 - 226 G HA2 4.269 - 226 G HA3 3.652 - 226 G CA 45.340 - 226 G N 104.363 - 227 P HA 4.308 - 227 P CA 65.220 - 227 P CB 32.662 - 227 P CG 27.298 - 228 T HA 3.968 - 228 T CA 66.680 - 228 T CB 67.666 - 229 T HA 4.011 - 229 T CA 67.173 - 229 T CB 67.173 - 230 A HN 8.112 - 230 A HA 3.797 - 230 A CA 55.834 - 230 A CB 18.611 - 230 A N 125.217 - 231 R HN 8.176 - 231 R HA 3.976 - 231 R CA 59.187 - 231 R CB 30.072 - 231 R CG 27.904 - 231 R N 117.460 - 232 A HN 7.283 - 232 A HA 4.196 - 232 A CA 54.601 - 232 A CB 17.465 - 232 A N 122.964 - 233 L HN 7.754 - 233 L HA 3.578 - 233 L CA 59.285 - 233 L CB 41.783 - 233 L N 120.230 - 234 A HN 7.914 - 234 A HA 4.235 - 234 A CA 54.601 - 234 A CB 17.871 - 234 A N 121.263 - 235 A HN 8.043 - 235 A HA 4.156 - 235 A CA 54.377 - 235 A CB 17.838 - 235 A N 121.599 - 236 Q HN 7.285 - 236 Q HA 4.299 - 236 Q CA 54.354 - 236 Q CB 27.800 - 236 Q CG 32.739 - 236 Q N 114.634 - 237 G HN 7.849 - 237 G HA2 4.083 - 237 G HA3 3.691 - 237 G CA 45.439 - 237 G N 106.856 - 238 L HN 7.380 - 238 L HA 4.727 - 238 L CA 51.643 - 238 L CB 41.500 - 238 L N 122.419 - 239 P HA 4.448 - 239 P CA 61.853 - 239 P CB 31.400 - 239 P CG 27.454 - 240 V HN 8.592 - 240 V HA 3.990 - 240 V CA 62.317 - 240 V CB 31.713 - 240 V N 125.458 - 241 S HN 8.999 - 241 S HA 4.499 - 241 S CA 61.331 - 241 S CB 63.639 - 241 S N 124.424 - 242 C HN 7.298 - 242 C HA 4.652 - 242 C CA 57.043 - 242 C CB 29.289 - 242 C N 116.603 - 243 T HN 8.540 - 243 T HA 4.825 - 243 T CA 61.257 - 243 T CB 69.126 - 243 T N 124.620 - 244 A HN 8.092 - 244 A HA 4.001 - 244 A CA 52.876 - 244 A CB 18.118 - 244 A N 130.289 - 245 E HN 9.002 - 245 E HA 3.966 - 245 E CA 59.127 - 245 E CB 30.310 - 245 E CG 36.612 - 245 E N 123.539 - 246 S HN 7.493 - 246 S HA 4.777 - 246 S CA 55.613 - 246 S CB 64.575 - 246 S N 111.276 - 247 P HA 4.985 - 247 P CA 61.997 - 247 P CB 27.978 - 248 T HN 8.531 - 248 T HA 5.020 - 248 T CA 57.806 - 248 T CB 70.625 - 248 T N 113.102 - 249 P HA 4.025 - 249 P CA 64.955 - 249 P CB 32.100 - 250 Q HN 8.427 - 250 Q HA 3.924 - 250 Q CA 60.025 - 250 Q CB 27.600 - 250 Q CG 34.183 - 250 Q N 115.893 - 251 A HN 7.822 - 251 A HA 4.262 - 251 A CA 54.555 - 251 A CB 19.267 - 251 A N 122.270 - 252 L HN 8.491 - 252 L HA 4.119 - 252 L CA 58.052 - 252 L CB 40.800 - 252 L N 120.829 - 253 A HN 8.338 - 253 A HA 3.805 - 253 A CA 55.799 - 253 A CB 18.322 - 253 A N 120.115 - 254 T HN 7.837 - 254 T HA 3.669 - 254 T CA 66.187 - 254 T CB 68.652 - 254 T N 111.390 - 255 G HN 7.747 - 255 G HA2 4.132 - 255 G HA3 3.833 - 255 G CA 47.699 - 255 G N 109.172 - 256 I HN 8.799 - 256 I HA 3.527 - 256 I CA 65.279 - 256 I CB 37.345 - 256 I N 123.894 - 257 R HN 8.263 - 257 R HA 3.789 - 257 R CA 60.025 - 257 R CB 29.704 - 257 R CG 26.967 - 257 R N 119.210 - 258 K HN 7.526 - 258 K HA 4.012 - 258 K CA 59.005 - 258 K CB 32.251 - 258 K N 117.283 - 259 A HN 7.708 - 259 A HA 4.214 - 259 A CA 53.943 - 259 A CB 18.141 - 259 A N 120.491 - 260 L HN 7.849 - 260 L HA 4.324 - 260 L CA 55.094 - 260 L CB 42.029 - 260 L N 115.091 - 261 Q HN 7.782 - 261 Q HA 4.599 - 261 Q CA 54.610 - 261 Q CB 28.477 - 261 Q CG 33.676 - 261 Q N 120.275 - 262 P HA 4.427 - 262 P CA 63.969 - 262 P CB 31.798 - 262 P CG 27.417 - 263 H HA 4.658 - 263 H CA 56.327 - 263 H CB 30.691 - 264 G HA2 4.056 - 264 G HA3 3.951 - 264 G CA 45.280 - 265 C HA 4.588 - 265 C CA 58.596 - 265 C CB 28.136 - 266 C HN 8.084 - 266 C HA 4.398 - 266 C CA 59.422 - 266 C CB 28.869 - 266 C N 125.574 - -S2 -1 0.723860742668 S -2 0.757513167392 M -3 0.815260160497 K -4 0.869487691064 V -5 0.891313060479 L -6 0.888366841035 L -7 0.886693171297 L -8 0.871108868854 K -9 0.857171688645 D -10 0.814260573243 A -11 0.750680975264 K -12 0.718857079208 E -13 0.693747517859 D -14 0.667581846734 D -15 0.621057392857 C -16 0.640067398527 G -17 0.700646698243 Q -18 0.805408064245 D -19 0.851009755705 P -20 0.890429765508 Y -21 0.894366851862 I -22 0.896097479335 R -23 0.885957206575 E -24 0.874012278837 L -25 0.836632359329 G -26 0.788845684086 L -27 0.764526806386 Y -28 0.739558724114 G -29 0.782665835374 L -30 0.808346312256 E -31 0.879375893182 A -32 0.871255481643 T -33 0.883189619007 L -34 0.87497797409 I -35 0.89108240082 P -36 0.891981556307 V -37 0.89497700431 L -38 0.878679570134 S -39 0.872505505095 F -40 0.859802915816 E -41 0.853683615481 F -42 0.856250184432 L -43 0.867263908409 S -44 0.882864516831 L -45 0.855573676561 P -46 0.837801653594 S -47 0.821930655898 F -48 0.845662879654 S -49 0.853800210673 E -50 0.86336984812 K -51 0.843481889394 L -52 0.844977176765 S -53 0.849181051758 H -54 0.873326903474 P -55 0.883594077882 E -56 0.886551736169 D -57 0.887717688598 Y -58 0.889418810284 G -59 0.896445688165 G -60 0.904791707306 L -61 0.908080938099 I -62 0.908031203088 F -63 0.893333672844 T -64 0.878654660052 S -65 0.857553950347 P -66 0.857355603264 R -67 0.866466805886 A -68 0.888714186369 V -69 0.897901916502 E -70 0.906573318417 A -71 0.902060596287 A -72 0.897796679044 E -73 0.875690223495 L -74 0.864059795235 C -75 0.856138076765 L -91 0.866230772645 K -92 0.859453777508 W -93 0.842665021292 N -94 0.818644701391 A -95 0.809181960678 K -96 0.80949478771 S -97 0.849693262492 V -98 0.883248731166 Y -99 0.908148840283 V -100 0.885673174898 V -101 0.865305800531 G -102 0.869978607943 N -103 0.890243961426 A -104 0.912757449996 T -105 0.895945046983 A -106 0.859249871256 S -107 0.81431687778 L -123 0.859505825064 A -124 0.860732104033 E -125 0.846170421428 K -126 0.854458605922 L -127 0.863640724322 A -128 0.886412692896 E -129 0.898434718365 Y -130 0.908341016456 I -131 0.886202954195 C -132 0.794677553142 S -133 0.712068454419 R -134 0.617335472215 E -135 0.539876941563 S -136 0.500938720111 S -137 0.509114061119 A -138 0.580783974086 L -139 0.664305608108 P -140 0.772007228308 L -141 0.860028388711 L -142 0.918271171057 F -143 0.91989684228 P -144 0.903062202583 C -145 0.884951815443 G -146 0.863182699267 N -147 0.849484646239 L -150 0.786441803275 E -151 0.818415250198 I -152 0.875696841221 L -153 0.876973636743 P -154 0.867073939857 K -155 0.849742504227 A -156 0.853867197887 L -157 0.857286089244 K -158 0.847149199419 D -159 0.816232449804 K -160 0.738165227553 G -161 0.731090141158 I -162 0.739129316562 A -163 0.824555006405 M -164 0.851603762724 E -165 0.8755153284 S -166 0.878087866507 I -167 0.895484055304 T -168 0.917438018346 V -169 0.922463173555 Y -170 0.912723912306 Q -171 0.889758300613 T -172 0.88796739278 V -173 0.878339033466 A -174 0.878520382359 H -175 0.86505941945 P -176 0.880818607903 G -177 0.892146825175 I -178 0.898192460883 Q -179 0.849139856199 G -180 0.829747956419 N -181 0.817772769519 L -182 0.850717876953 N -183 0.865141474987 S -184 0.882369861966 Y -185 0.873477575259 Y -186 0.834010184954 S -187 0.782321661492 Q -188 0.751089702999 Q -189 0.743894914519 G -190 0.738664395048 V -191 0.765443775308 P -192 0.807510972816 A -193 0.875552332924 S -194 0.882676012481 I -195 0.837522742066 T -196 0.781710664847 F -197 0.755288230909 F -198 0.784276212519 S -199 0.827100912959 P -200 0.865826644174 S -201 0.879071185844 G -202 0.891246186638 L -203 0.898944381158 T -204 0.893158480738 Y -205 0.886546230664 S -206 0.873175991951 L -207 0.869442384154 K -208 0.872501080976 H -209 0.883686587538 I -210 0.883955991642 Q -211 0.869280787054 E -212 0.836812626671 L -213 0.817534445601 S -214 0.793158285604 G -215 0.788873381112 D -216 0.782457997381 N -217 0.790794780579 I -218 0.79865939174 D -219 0.80844139624 Q -220 0.831531678321 I -221 0.866025229872 K -222 0.905137536285 F -223 0.927212699202 A -224 0.923315596477 A -225 0.900712181752 I -226 0.890953001527 G -227 0.894458204274 P -228 0.912923861775 T -229 0.913403440008 T -230 0.895330333219 A -231 0.882115983937 R -232 0.870837393752 A -233 0.868820256169 L -234 0.838281535884 A -235 0.803778170246 A -236 0.777657714708 Q -237 0.761943722192 G -238 0.754934041508 L -239 0.750380210517 P -240 0.759655935754 V -241 0.787989216602 S -242 0.80082244796 C -243 0.825051546427 T -244 0.823122041493 A -245 0.847782615528 E -246 0.850297235993 S -247 0.860260081028 P -248 0.860335554776 T -249 0.857049129228 P -250 0.857066840872 Q -251 0.850787512961 A -252 0.868356852257 L -253 0.878802504766 A -254 0.893866528968 T -255 0.892680907913 G -256 0.9017481921 I -257 0.896277329071 R -258 0.857786663743 K -259 0.772503109173 A -260 0.645655737279 L -261 0.576076025141 Q -262 0.529342778658 P -263 0.535149096745 H -264 0.541970065725 G -265 0.569074119042 C -266 0.586505827929 C - -pH -7.45 diff --git a/train_model/shifts/7249.tab b/train_model/shifts/7249.tab deleted file mode 100644 index b4c4262..0000000 --- a/train_model/shifts/7249.tab +++ /dev/null @@ -1,990 +0,0 @@ - -DATA SEQUENCE MGHHHHHHSS GIEEGRMTEA DVNPKAYPLA DAHLTKKLLD LVQQSCNYKQ -DATA SEQUENCE LRKGANEATK TLNRGISEFI VMAADAEPLE IILHLPLLCE DKNVPYVFVR -DATA SEQUENCE SKQALGRACG VSRPVIACSV TIKEGSQLKQ QIQSIQQSIE RLLV - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 9 S HA 4.486 - 9 S C 174.520 - 9 S CA 58.412 - 9 S CB 63.801 - 10 S HN 8.568 - 10 S HA 4.489 - 10 S C 174.978 - 10 S CA 58.634 - 10 S CB 63.921 - 10 S N 118.143 - 11 G HN 8.463 - 11 G HA2 3.999 - 11 G HA3 3.999 - 11 G C 174.233 - 11 G CA 45.371 - 11 G N 110.808 - 12 I HN 8.038 - 12 I HA 4.152 - 12 I C 176.464 - 12 I CA 61.503 - 12 I CB 38.736 - 12 I N 119.753 - 13 E HN 8.608 - 13 E HA 4.278 - 13 E CA 57.219 - 13 E CB 29.950 - 13 E N 124.344 - 14 E HA 4.237 - 14 E C 177.033 - 14 E CA 57.103 - 14 E CB 29.749 - 14 E CG 36.217 - 15 G HN 8.399 - 15 G HA2 3.946 - 15 G HA3 3.946 - 15 G C 174.055 - 15 G CA 45.400 - 15 G N 109.859 - 16 R HN 8.073 - 16 R HA 4.362 - 16 R C 176.335 - 16 R CA 56.071 - 16 R CB 30.900 - 16 R CG 27.069 - 16 R N 120.254 - 17 M HN 8.535 - 17 M HA 4.566 - 17 M C 176.373 - 17 M CA 55.698 - 17 M CB 32.796 - 17 M CG 32.052 - 17 M N 121.879 - 18 T HN 8.267 - 18 T HA 4.387 - 18 T C 174.575 - 18 T CA 61.851 - 18 T CB 70.024 - 18 T N 115.364 - 19 E HN 8.499 - 19 E HA 4.313 - 19 E C 176.132 - 19 E CA 56.565 - 19 E CB 30.317 - 19 E CG 36.198 - 19 E N 122.994 - 20 A HN 8.319 - 20 A HA 4.279 - 20 A C 177.458 - 20 A CA 52.800 - 20 A CB 19.379 - 20 A N 124.339 - 21 D HN 8.389 - 21 D HA 4.568 - 21 D C 175.746 - 21 D CA 54.510 - 21 D CB 40.913 - 21 D N 118.737 - 22 V HN 7.809 - 22 V HA 4.150 - 22 V C 175.139 - 22 V CA 61.047 - 22 V CB 33.615 - 22 V N 118.498 - 23 N HN 8.684 - 23 N HA 4.712 - 23 N CA 52.004 - 23 N CB 39.428 - 23 N N 126.039 - 24 P HA 4.351 - 24 P C 177.330 - 24 P CA 64.121 - 24 P CB 32.263 - 24 P CG 27.284 - 25 K HN 8.394 - 25 K HA 4.152 - 25 K C 176.162 - 25 K CA 56.912 - 25 K CB 32.604 - 25 K N 116.048 - 26 A HN 7.691 - 26 A HA 2.761 - 26 A C 172.824 - 26 A CA 49.752 - 26 A CB 16.653 - 26 A N 123.357 - 27 Y HN 6.756 - 27 Y HA 4.665 - 27 Y CA 54.018 - 27 Y CB 41.799 - 27 Y N 123.468 - 28 P HA 3.866 - 28 P C 173.565 - 28 P CA 62.526 - 28 P CB 34.208 - 28 P CG 24.816 - 29 L HN 8.574 - 29 L HA 4.799 - 29 L C 176.020 - 29 L CA 53.089 - 29 L CB 44.076 - 29 L CG 26.483 - 29 L N 124.319 - 30 A HN 8.768 - 30 A HA 4.154 - 30 A C 176.715 - 30 A CA 52.565 - 30 A CB 20.197 - 30 A N 129.910 - 31 D HN 8.471 - 31 D HA 4.626 - 31 D C 177.842 - 31 D CA 52.486 - 31 D CB 40.625 - 31 D N 120.433 - 32 A HN 9.001 - 32 A HA 4.055 - 32 A C 180.251 - 32 A CA 56.418 - 32 A CB 18.360 - 32 A N 124.267 - 33 H HN 8.162 - 33 H HA 4.399 - 33 H C 177.979 - 33 H CA 58.838 - 33 H CB 29.066 - 33 H N 118.306 - 34 L HN 8.974 - 34 L HA 4.115 - 34 L C 178.526 - 34 L CA 57.375 - 34 L CB 40.271 - 34 L CG 26.276 - 34 L N 122.376 - 35 T HN 8.818 - 35 T HA 4.311 - 35 T C 174.662 - 35 T CA 68.520 - 35 T CB 68.612 - 35 T N 115.846 - 36 K HN 7.294 - 36 K HA 3.964 - 36 K C 178.371 - 36 K CA 59.994 - 36 K CB 32.140 - 36 K CG 24.946 - 36 K N 120.466 - 37 K HN 7.207 - 37 K HA 4.111 - 37 K C 179.936 - 37 K CA 59.196 - 37 K CB 32.624 - 37 K CG 24.920 - 37 K N 117.139 - 38 L HN 9.009 - 38 L HA 3.839 - 38 L C 178.123 - 38 L CA 58.081 - 38 L CB 43.263 - 38 L CG 26.868 - 38 L N 120.956 - 39 L HN 8.814 - 39 L HA 3.906 - 39 L C 179.898 - 39 L CA 58.123 - 39 L CB 39.446 - 39 L CG 26.761 - 39 L N 118.031 - 40 D HN 8.130 - 40 D HA 4.507 - 40 D C 178.406 - 40 D CA 57.517 - 40 D CB 40.695 - 40 D N 120.431 - 41 L HN 7.854 - 41 L HA 4.346 - 41 L C 179.893 - 41 L CA 57.350 - 41 L CB 40.918 - 41 L CG 27.310 - 41 L N 121.544 - 42 V HN 9.164 - 42 V HA 3.418 - 42 V C 177.889 - 42 V CA 67.535 - 42 V CB 31.723 - 42 V N 124.000 - 43 Q HN 8.087 - 43 Q HA 4.562 - 43 Q C 179.579 - 43 Q CA 59.530 - 43 Q CB 28.686 - 43 Q CG 34.176 - 43 Q N 120.944 - 44 Q HN 8.257 - 44 Q HA 4.192 - 44 Q C 179.115 - 44 Q CA 59.483 - 44 Q CB 29.722 - 44 Q CG 34.409 - 44 Q N 118.904 - 45 S HN 9.170 - 45 S HA 3.960 - 45 S C 176.361 - 45 S CA 63.291 - 45 S CB 62.284 - 45 S N 117.258 - 46 C HN 8.127 - 46 C HA 4.149 - 46 C C 178.565 - 46 C CA 62.710 - 46 C CB 26.236 - 46 C N 123.100 - 47 N HN 7.758 - 47 N HA 4.462 - 47 N C 176.367 - 47 N CA 55.981 - 47 N CB 37.881 - 47 N N 119.987 - 48 Y HN 7.835 - 48 Y HA 4.570 - 48 Y C 174.020 - 48 Y CA 58.304 - 48 Y CB 38.224 - 48 Y N 116.884 - 49 K HN 7.781 - 49 K HA 4.154 - 49 K C 176.322 - 49 K CA 57.427 - 49 K CB 28.585 - 49 K CG 25.194 - 49 K N 114.840 - 50 Q HN 8.543 - 50 Q HA 4.606 - 50 Q C 173.384 - 50 Q CA 54.344 - 50 Q CB 31.137 - 50 Q CG 36.093 - 50 Q N 117.221 - 51 L HN 7.343 - 51 L HA 5.294 - 51 L C 176.616 - 51 L CA 53.598 - 51 L CB 45.873 - 51 L CG 25.679 - 51 L N 119.835 - 52 R HN 9.174 - 52 R HA 4.871 - 52 R C 174.979 - 52 R CA 53.123 - 52 R CB 31.871 - 52 R CG 26.114 - 52 R N 125.462 - 53 K HN 9.215 - 53 K HA 4.583 - 53 K C 175.252 - 53 K CA 56.074 - 53 K CB 35.100 - 53 K CG 23.891 - 53 K N 122.614 - 54 G HN 8.404 - 54 G HA2 4.861 - 54 G HA3 4.073 - 54 G C 174.044 - 54 G CA 44.429 - 54 G N 110.534 - 55 A HN 9.149 - 55 A HA 3.751 - 55 A CA 56.249 - 55 A CB 18.613 - 55 A N 124.055 - 56 N HN 9.085 - 56 N HA 4.470 - 56 N C 178.392 - 56 N CA 56.776 - 56 N CB 37.480 - 56 N N 119.942 - 57 E HN 8.857 - 57 E HA 4.038 - 57 E C 179.745 - 57 E CA 59.148 - 57 E CB 29.180 - 57 E CG 36.598 - 57 E N 120.930 - 58 A HN 8.722 - 58 A HA 3.804 - 58 A C 180.520 - 58 A CA 55.633 - 58 A CB 17.119 - 58 A N 121.374 - 59 T HN 8.285 - 59 T HA 3.582 - 59 T C 175.500 - 59 T CA 67.840 - 59 T CB 68.639 - 59 T N 117.504 - 60 K HN 7.849 - 60 K HA 4.131 - 60 K C 179.382 - 60 K CA 60.426 - 60 K CB 32.326 - 60 K CG 25.434 - 60 K N 121.232 - 61 T HN 7.975 - 61 T HA 3.893 - 61 T C 175.620 - 61 T CA 64.695 - 61 T CB 69.102 - 61 T N 107.191 - 62 L HN 7.312 - 62 L HA 4.175 - 62 L C 179.981 - 62 L CA 57.081 - 62 L CB 42.273 - 62 L N 123.229 - 63 N HN 8.204 - 63 N HA 4.470 - 63 N C 177.496 - 63 N CA 56.099 - 63 N CB 38.115 - 63 N N 119.117 - 64 R HN 7.996 - 64 R HA 4.347 - 64 R C 176.333 - 64 R CA 56.110 - 64 R CB 31.494 - 64 R CG 27.602 - 64 R N 115.846 - 65 G HN 7.577 - 65 G HA2 4.103 - 65 G HA3 4.050 - 65 G C 175.842 - 65 G CA 46.848 - 65 G N 108.418 - 66 I HN 7.932 - 66 I HA 4.767 - 66 I C 174.772 - 66 I CA 60.209 - 66 I CB 38.932 - 66 I N 109.219 - 67 S HN 8.145 - 67 S HA 4.332 - 67 S C 176.513 - 67 S CA 58.237 - 67 S CB 64.636 - 67 S N 116.951 - 68 E HN 9.957 - 68 E HA 4.518 - 68 E C 178.460 - 68 E CA 58.149 - 68 E CB 30.486 - 68 E CG 33.940 - 68 E N 127.042 - 69 F HN 7.172 - 69 F HA 4.874 - 69 F C 171.863 - 69 F CA 57.195 - 69 F CB 39.321 - 69 F N 109.901 - 70 I HN 8.006 - 70 I HA 4.961 - 70 I C 174.753 - 70 I CA 57.063 - 70 I CB 39.822 - 70 I N 118.642 - 71 V HN 8.152 - 71 V HA 4.972 - 71 V C 174.788 - 71 V CA 60.042 - 71 V CB 33.894 - 71 V N 123.274 - 72 M HN 8.448 - 72 M HA 4.846 - 72 M C 173.485 - 72 M CA 53.331 - 72 M CB 37.955 - 72 M CG 32.172 - 72 M N 124.356 - 73 A HN 8.066 - 73 A HA 4.966 - 73 A C 176.961 - 73 A CA 50.100 - 73 A CB 21.132 - 73 A N 121.897 - 74 A HN 9.593 - 74 A HA 4.116 - 74 A C 176.533 - 74 A CA 53.772 - 74 A CB 19.806 - 74 A N 122.107 - 75 D HN 8.203 - 75 D HA 4.744 - 75 D C 176.609 - 75 D CA 52.437 - 75 D CB 38.490 - 75 D N 113.425 - 76 A HN 7.160 - 76 A HA 3.953 - 76 A C 175.302 - 76 A CA 54.260 - 76 A CB 20.313 - 76 A N 122.094 - 77 E HN 8.082 - 77 E HA 4.987 - 77 E CA 52.559 - 77 E CB 33.270 - 77 E CG 35.999 - 77 E N 120.950 - 78 P HA 4.953 - 78 P C 176.611 - 78 P CA 63.223 - 78 P CB 33.715 - 78 P CG 25.307 - 79 L HN 8.812 - 79 L HA 3.880 - 79 L C 177.740 - 79 L CA 57.569 - 79 L CB 41.555 - 79 L CG 26.791 - 79 L N 125.450 - 80 E HN 8.896 - 80 E HA 3.839 - 80 E C 177.780 - 80 E CA 60.190 - 80 E CB 29.372 - 80 E CG 37.282 - 80 E N 113.260 - 81 I HN 7.390 - 81 I HA 4.189 - 81 I C 176.257 - 81 I CA 63.997 - 81 I CB 38.410 - 81 I N 116.211 - 82 I HN 7.817 - 82 I HA 4.867 - 82 I C 177.384 - 82 I CA 60.708 - 82 I CB 39.830 - 82 I N 108.478 - 83 L HN 7.283 - 83 L HA 4.199 - 83 L C 179.204 - 83 L CA 57.468 - 83 L CB 40.535 - 83 L N 119.293 - 84 H HN 8.622 - 84 H HA 4.602 - 84 H C 177.860 - 84 H CA 57.773 - 84 H CB 29.505 - 84 H N 116.966 - 85 L HN 7.452 - 85 L HA 3.820 - 85 L CA 59.106 - 85 L CB 39.109 - 85 L CG 24.140 - 85 L N 122.195 - 86 P HA 2.727 - 86 P C 176.954 - 86 P CA 66.216 - 86 P CB 31.812 - 86 P CG 28.528 - 87 L HN 6.196 - 87 L HA 4.007 - 87 L C 179.338 - 87 L CA 57.617 - 87 L CB 41.522 - 87 L CG 27.277 - 87 L N 113.011 - 88 L HN 7.567 - 88 L HA 4.255 - 88 L C 176.843 - 88 L CA 57.444 - 88 L CB 42.580 - 88 L CG 25.783 - 88 L N 121.477 - 89 C HN 8.615 - 89 C HA 3.853 - 89 C C 176.804 - 89 C CA 65.104 - 89 C CB 27.241 - 89 C N 116.939 - 90 E HN 8.181 - 90 E HA 4.267 - 90 E CA 59.398 - 90 E CB 29.071 - 90 E CG 36.604 - 90 E N 119.480 - 91 D HN 7.769 - 91 D HA 4.468 - 91 D C 177.854 - 91 D CA 57.352 - 91 D CB 41.587 - 91 D N 119.678 - 92 K HN 7.809 - 92 K HA 4.360 - 92 K C 175.548 - 92 K CA 54.497 - 92 K CB 32.455 - 92 K CG 24.778 - 92 K N 114.728 - 93 N HN 7.999 - 93 N HA 4.419 - 93 N C 173.896 - 93 N CA 54.456 - 93 N CB 37.271 - 93 N N 117.991 - 94 V HN 8.436 - 94 V HA 4.566 - 94 V CA 59.540 - 94 V CB 35.789 - 94 V N 121.705 - 95 P HA 4.408 - 95 P C 173.767 - 95 P CA 63.167 - 95 P CB 32.740 - 95 P CG 27.859 - 96 Y HN 6.801 - 96 Y HA 5.862 - 96 Y C 171.453 - 96 Y CA 54.339 - 96 Y CB 41.872 - 96 Y N 115.039 - 97 V HN 7.863 - 97 V HA 4.286 - 97 V C 170.859 - 97 V CA 59.761 - 97 V CB 35.147 - 97 V N 114.216 - 98 F HN 8.675 - 98 F HA 5.602 - 98 F C 176.124 - 98 F CA 56.353 - 98 F CB 41.120 - 98 F N 122.273 - 99 V HN 9.060 - 99 V HA 4.907 - 99 V C 176.854 - 99 V CA 58.503 - 99 V CB 33.596 - 99 V N 111.264 - 100 R HN 8.875 - 100 R HA 3.889 - 100 R C 176.646 - 100 R CA 60.493 - 100 R CB 31.273 - 100 R CG 29.873 - 100 R N 119.200 - 101 S HN 7.828 - 101 S HA 5.375 - 101 S C 175.645 - 101 S CA 55.117 - 101 S CB 64.400 - 101 S N 107.793 - 102 K HN 11.459 - 102 K HA 4.453 - 102 K C 179.122 - 102 K CA 57.741 - 102 K CB 32.113 - 102 K N 133.405 - 103 Q HN 8.676 - 103 Q HA 4.072 - 103 Q C 178.243 - 103 Q CA 59.112 - 103 Q CB 28.277 - 103 Q CG 33.499 - 103 Q N 124.914 - 104 A HN 8.003 - 104 A HA 4.085 - 104 A C 180.838 - 104 A CA 54.656 - 104 A CB 18.225 - 104 A N 124.060 - 105 L HN 8.595 - 105 L HA 4.109 - 105 L C 178.750 - 105 L CA 57.584 - 105 L CB 41.059 - 105 L CG 27.173 - 105 L N 120.590 - 106 G HN 8.316 - 106 G HA2 4.283 - 106 G HA3 3.530 - 106 G C 175.342 - 106 G CA 48.176 - 106 G N 107.442 - 107 R HN 7.751 - 107 R HA 4.284 - 107 R C 181.323 - 107 R CA 59.167 - 107 R CB 29.649 - 107 R CG 27.244 - 107 R N 120.502 - 108 A HN 7.960 - 108 A HA 4.199 - 108 A C 177.389 - 108 A CA 55.275 - 108 A CB 19.178 - 108 A N 123.964 - 109 C HN 7.496 - 109 C HA 4.113 - 109 C C 174.005 - 109 C CA 60.408 - 109 C CB 27.882 - 109 C N 111.397 - 110 G HN 7.928 - 110 G HA2 4.108 - 110 G HA3 3.825 - 110 G C 174.721 - 110 G CA 46.134 - 110 G N 107.000 - 111 V HN 7.820 - 111 V HA 4.869 - 111 V C 175.215 - 111 V CA 59.001 - 111 V CB 35.306 - 111 V N 111.946 - 112 S HN 8.490 - 112 S HA 4.506 - 112 S C 173.626 - 112 S CA 57.246 - 112 S CB 62.807 - 112 S N 116.287 - 113 R HN 7.086 - 113 R HA 4.900 - 113 R CA 53.043 - 113 R CB 30.351 - 113 R N 118.701 - 114 P HA 4.210 - 114 P C 176.074 - 114 P CA 62.728 - 114 P CB 32.165 - 114 P CG 27.591 - 115 V HN 7.552 - 115 V HA 4.368 - 115 V C 174.505 - 115 V CA 61.324 - 115 V CB 36.030 - 115 V N 122.127 - 116 I HN 8.521 - 116 I HA 4.599 - 116 I C 175.068 - 116 I CA 61.042 - 116 I CB 39.135 - 116 I N 115.103 - 117 A HN 7.114 - 117 A HA 5.249 - 117 A C 174.703 - 117 A CA 51.127 - 117 A CB 21.468 - 117 A N 119.177 - 118 C HN 9.280 - 118 C HA 5.003 - 118 C C 170.220 - 118 C CA 56.511 - 118 C CB 31.192 - 118 C N 114.438 - 119 S HN 8.770 - 119 S HA 5.092 - 119 S C 173.881 - 119 S CA 54.433 - 119 S CB 66.269 - 119 S N 113.021 - 120 V HN 7.536 - 120 V HA 4.804 - 120 V C 176.128 - 120 V CA 61.302 - 120 V CB 31.795 - 120 V N 130.180 - 121 T HN 8.496 - 121 T HA 5.116 - 121 T C 173.741 - 121 T CA 60.268 - 121 T CB 70.571 - 121 T N 118.447 - 122 I HN 8.116 - 122 I HA 3.938 - 122 I C 176.871 - 122 I CA 61.669 - 122 I CB 40.049 - 122 I N 119.519 - 123 K HN 8.932 - 123 K HA 4.542 - 123 K C 175.593 - 123 K CA 55.460 - 123 K CB 35.574 - 123 K CG 24.616 - 123 K N 131.306 - 124 E HN 9.183 - 124 E HA 4.091 - 124 E C 177.568 - 124 E CA 58.174 - 124 E CB 29.114 - 124 E CG 35.740 - 124 E N 131.131 - 125 G HN 9.075 - 125 G HA2 4.072 - 125 G HA3 3.795 - 125 G C 174.743 - 125 G CA 45.684 - 125 G N 114.300 - 126 S HN 7.465 - 126 S HA 4.122 - 126 S C 178.076 - 126 S CA 58.520 - 126 S CB 63.673 - 126 S N 111.588 - 127 Q HN 9.247 - 127 Q HA 4.306 - 127 Q C 176.430 - 127 Q CA 57.460 - 127 Q CB 28.462 - 127 Q CG 34.134 - 127 Q N 129.097 - 128 L HN 8.387 - 128 L HA 4.417 - 128 L C 176.897 - 128 L CA 53.907 - 128 L CB 41.938 - 128 L CG 26.256 - 128 L N 117.383 - 129 K HN 7.134 - 129 K HA 3.833 - 129 K C 177.027 - 129 K CA 59.926 - 129 K CB 32.868 - 129 K N 119.454 - 130 Q HN 8.659 - 130 Q HA 4.137 - 130 Q C 179.124 - 130 Q CA 59.641 - 130 Q CB 27.934 - 130 Q CG 34.424 - 130 Q N 117.061 - 131 Q HN 8.107 - 131 Q HA 4.358 - 131 Q C 179.100 - 131 Q CA 55.920 - 131 Q CB 30.004 - 131 Q CG 35.147 - 131 Q N 120.498 - 132 I HN 8.705 - 132 I HA 3.499 - 132 I C 177.270 - 132 I CA 66.087 - 132 I CB 38.124 - 132 I N 121.130 - 133 Q HN 8.600 - 133 Q HA 4.543 - 133 Q C 179.070 - 133 Q CA 58.916 - 133 Q CB 28.451 - 133 Q CG 34.672 - 133 Q N 119.083 - 134 S HN 7.846 - 134 S HA 4.225 - 134 S C 177.796 - 134 S CA 61.346 - 134 S CB 62.836 - 134 S N 113.864 - 135 I HN 7.903 - 135 I HA 3.718 - 135 I C 177.749 - 135 I CA 62.680 - 135 I CB 35.594 - 135 I N 123.434 - 136 Q HN 8.803 - 136 Q HA 3.470 - 136 Q C 178.201 - 136 Q CA 60.247 - 136 Q CB 27.787 - 136 Q CG 35.117 - 136 Q N 120.604 - 137 Q HN 7.941 - 137 Q HA 4.057 - 137 Q C 178.860 - 137 Q CA 58.920 - 137 Q CB 28.299 - 137 Q CG 34.245 - 137 Q N 116.932 - 138 S HN 7.961 - 138 S C 176.371 - 138 S CB 62.914 - 138 S N 116.458 - 139 I HN 8.410 - 139 I HA 3.400 - 139 I C 177.385 - 139 I CA 65.563 - 139 I CB 37.882 - 139 I N 121.595 - 140 E HN 8.205 - 140 E HA 3.897 - 140 E C 179.433 - 140 E CA 59.729 - 140 E CB 29.130 - 140 E CG 36.017 - 140 E N 119.039 - 141 R HN 7.370 - 141 R HA 4.120 - 141 R C 177.595 - 141 R CA 58.157 - 141 R CB 30.328 - 141 R N 115.719 - 142 L HN 7.694 - 142 L HA 4.224 - 142 L C 177.909 - 142 L CA 55.717 - 142 L CB 41.957 - 142 L CG 25.520 - 142 L N 117.042 - 143 L HN 7.259 - 143 L HA 4.462 - 143 L C 176.353 - 143 L CA 54.761 - 143 L CB 42.219 - 143 L CG 25.888 - 143 L N 118.656 - 144 V HN 7.289 - 144 V HA 4.043 - 144 V CA 63.836 - 144 V CB 32.926 - 144 V N 122.695 - -S2 -9 0.127080429152 S -10 0.127080429152 S -11 0.160503538532 G -12 0.234840536482 I -13 0.327591109091 E -14 0.352168398908 E -15 0.255350999162 G -16 0.184916070644 R -17 0.139717621979 M -18 0.153768936068 T -19 0.238256257679 E -20 0.372352377611 A -21 0.576791638067 D -22 0.62147243579 V -23 0.608481239259 N -24 0.648006091767 P -25 0.736669232652 K -26 0.888866211186 A -27 0.90344084372 Y -28 0.884702306356 P -29 0.841994767303 L -30 0.816212925853 A -31 0.823836233046 D -32 0.85038817695 A -33 0.875336542617 H -34 0.877034454873 L -35 0.884310440636 T -36 0.888155552317 K -37 0.894326858023 K -38 0.894147635951 L -39 0.893303071818 L -40 0.896001496229 D -41 0.896300593927 L -42 0.90396393392 V -43 0.905233812118 Q -44 0.910450670137 Q -45 0.90925167967 S -46 0.897177297751 C -47 0.854910440532 N -48 0.822799407269 Y -49 0.822281884934 K -50 0.855895915814 Q -51 0.882562707346 L -52 0.870850566052 R -53 0.849915017553 K -54 0.846412441155 G -55 0.867517456749 A -56 0.892043115645 N -57 0.907771111589 E -58 0.91267511255 A -59 0.913661116832 T -60 0.899533481488 K -61 0.881521356456 T -62 0.848230085718 L -63 0.816357127926 N -64 0.797074316364 R -65 0.797773516178 G -66 0.824168276273 I -67 0.84901849169 S -68 0.88341756744 E -69 0.900722436445 F -70 0.911239915222 I -71 0.902105666841 V -72 0.882024263138 M -73 0.847769151826 A -74 0.818784242768 A -75 0.809131933012 D -76 0.819559639818 A -77 0.827247403803 E -78 0.839081646126 P -79 0.846984003049 L -80 0.869473126569 E -81 0.871214226664 I -82 0.879648478571 I -83 0.884481595428 L -84 0.903729428795 H -85 0.918364604105 L -86 0.917105195536 P -87 0.90878518132 L -88 0.894482364556 L -89 0.90049474625 C -90 0.894924250124 E -91 0.88806305228 D -92 0.858513773034 K -93 0.839306754922 N -94 0.853105714935 V -95 0.885989194597 P -96 0.926028046097 Y -97 0.928934131294 V -98 0.92253583686 F -99 0.918053769119 V -100 0.914626390453 R -101 0.914040317469 S -102 0.901900350764 K -103 0.881708038838 Q -104 0.858676157438 A -105 0.849889343582 L -106 0.852889869706 G -107 0.860945155723 R -108 0.840650427772 A -109 0.840526645042 C -110 0.827127986403 G -111 0.845676923756 V -112 0.811355570692 S -113 0.809716924093 R -114 0.794949423598 P -115 0.836740214593 V -116 0.867459356467 I -117 0.908559516799 A -118 0.912647524887 C -119 0.902941837427 S -120 0.867325309459 V -121 0.832402948447 T -122 0.806454139378 I -123 0.802038156721 K -124 0.810213099792 E -125 0.800348191705 G -126 0.793133847421 S -127 0.786749269337 Q -128 0.815254184214 L -129 0.841985096506 K -130 0.868362166505 Q -131 0.872514985916 Q -132 0.882984264539 I -133 0.881554079037 Q -134 0.888694731327 S -135 0.889290130531 I -136 0.901915544827 Q -137 0.903220913792 Q -138 0.90650973612 S -139 0.902184291293 I -140 0.889369470664 E -141 0.844651894695 R -142 0.79045249315 L -143 0.745619352831 L -144 0.728573256803 V - -pH -6.00 diff --git a/train_model/shifts/7250.tab b/train_model/shifts/7250.tab deleted file mode 100644 index a0bd6a0..0000000 --- a/train_model/shifts/7250.tab +++ /dev/null @@ -1,597 +0,0 @@ -REMARK SHIFT outlier: 53 T N, SPARTA prediction error 14.464 ppm -REMARK SHIFT outlier: 57 C CB, SPARTA prediction error 20.1312 ppm -REMARK SHIFT outlier: 87 C CB, SPARTA prediction error 19.0612 ppm - -DATA SEQUENCE MGARASVLSG GELDKWEKIR LRPGGKKQYK LKHIVWASRE LERFAVNPGL -DATA SEQUENCE LETSEGcRQI LGQLQPSLQT GSEELRSLYN TIAVLYcVHQ RIDVKDTKEA -DATA SEQUENCE LDKIEEEQNK SKKKAQQAAA DTGNNSQVSQ NY - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 6 S HA 4.456 - 6 S HN 8.111 - 6 S CA 57.465 - 6 S CB 63.695 - 6 S N 115.873 - 7 V HA 3.594 - 7 V HN 8.096 - 7 V CA 65.358 - 7 V CB 32.020 - 7 V N 122.748 - 8 L HA 4.891 - 8 L HN 7.359 - 8 L CA 52.244 - 8 L CB 43.763 - 8 L N 116.811 - 9 S HA 4.583 - 9 S HN 9.143 - 9 S CA 56.858 - 9 S CB 65.087 - 9 S N 119.623 - 10 G HA2 3.838 - 10 G HN 8.936 - 10 G HA3 3.974 - 10 G CA 47.335 - 10 G N 110.561 - 11 G HA2 3.910 - 11 G HN 8.759 - 11 G HA3 3.986 - 11 G CA 46.322 - 11 G N 112.435 - 12 E HA 3.927 - 12 E HN 7.728 - 12 E CA 58.757 - 12 E CB 30.951 - 12 E N 121.498 - 13 L HA 4.085 - 13 L HN 8.317 - 13 L CA 57.723 - 13 L CB 40.597 - 13 L N 122.748 - 14 D HA 4.370 - 14 D HN 7.551 - 14 D CA 56.797 - 14 D CB 40.747 - 14 D N 117.748 - 15 K HA 4.023 - 15 K HN 7.094 - 15 K CA 58.063 - 15 K CB 32.020 - 15 K N 116.811 - 16 W HA 4.002 - 16 W HN 8.623 - 16 W CA 59.947 - 16 W CB 30.774 - 16 W N 123.026 - 17 E HA 4.668 - 17 E HN 7.548 - 17 E CA 56.430 - 17 E CB 29.406 - 17 E N 129.043 - 18 K HA 4.474 - 18 K HN 7.433 - 18 K CA 55.230 - 18 K CB 33.600 - 18 K N 117.123 - 19 I HA 3.534 - 19 I HN 7.610 - 19 I CA 62.897 - 19 I CB 37.782 - 19 I N 125.561 - 20 R HA 4.405 - 20 R HN 8.008 - 20 R CA 56.156 - 20 R CB 31.198 - 20 R N 127.123 - 21 L HA 3.408 - 21 L HN 7.787 - 21 L CA 58.088 - 21 L CB 41.242 - 21 L N 121.498 - 22 R HA 4.822 - 22 R HN 8.951 - 22 R CA 52.505 - 22 R CB 31.278 - 22 R N 120.873 - 23 P HA 4.337 - 23 P CA 63.097 - 23 P CB 31.226 - 24 G HA2 3.899 - 24 G HN 9.115 - 24 G HA3 3.781 - 24 G CA 45.466 - 24 G N 113.998 - 25 G HA2 4.109 - 25 G HN 8.111 - 25 G HA3 4.110 - 25 G CA 44.233 - 25 G N 109.311 - 26 K HA 4.241 - 26 K HN 8.642 - 26 K CA 56.514 - 26 K CB 33.717 - 26 K N 118.998 - 27 K HA 4.288 - 27 K HN 7.794 - 27 K CA 56.872 - 27 K CB 33.539 - 27 K N 119.258 - 28 Q HA 4.793 - 28 Q HN 8.435 - 28 Q CA 54.134 - 28 Q CB 33.715 - 28 Q N 124.311 - 29 Y HA 3.709 - 29 Y HN 7.801 - 29 Y CA 60.671 - 29 Y CB 36.877 - 29 Y N 120.873 - 30 K HA 5.193 - 30 K HN 10.587 - 30 K CA 53.726 - 30 K CB 38.249 - 30 K N 119.311 - 31 L HA 4.158 - 31 L HN 9.968 - 31 L CA 58.895 - 31 L CB 40.663 - 31 L N 129.935 - 32 K HA 4.122 - 32 K HN 8.376 - 32 K CA 58.758 - 32 K CB 31.220 - 32 K N 116.498 - 33 H HA 4.581 - 33 H HN 8.170 - 33 H CA 62.552 - 33 H CB 32.445 - 33 H N 120.873 - 34 I HA 3.771 - 34 I HN 7.875 - 34 I CA 63.698 - 34 I CB 36.671 - 34 I N 120.873 - 35 V HA 3.589 - 35 V HN 7.683 - 35 V CA 66.407 - 35 V CB 31.803 - 35 V N 123.373 - 36 W HA 4.210 - 36 W HN 8.429 - 36 W CA 61.771 - 36 W CB 28.073 - 36 W N 121.319 - 37 A HA 3.349 - 37 A HN 8.288 - 37 A CA 54.896 - 37 A CB 17.094 - 37 A N 121.811 - 38 S HA 3.883 - 38 S HN 8.236 - 38 S CA 62.462 - 38 S CB 62.490 - 38 S N 112.748 - 39 R HA 4.123 - 39 R HN 7.536 - 39 R CA 58.071 - 39 R CB 29.669 - 39 R N 121.185 - 40 E HA 3.764 - 40 E HN 8.199 - 40 E CA 57.942 - 40 E CB 29.335 - 40 E N 122.435 - 41 L HA 3.888 - 41 L HN 7.993 - 41 L CA 57.907 - 41 L CB 39.952 - 41 L N 118.373 - 42 E HA 4.104 - 42 E HN 7.536 - 42 E CA 59.232 - 42 E CB 29.326 - 42 E N 118.685 - 43 R HA 4.004 - 43 R HN 7.624 - 43 R CA 58.262 - 43 R CB 29.326 - 43 R N 120.873 - 44 F HA 4.593 - 44 F HN 7.506 - 44 F CA 56.879 - 44 F CB 38.735 - 44 F N 118.998 - 45 A HA 3.992 - 45 A HN 7.905 - 45 A CA 53.075 - 45 A CB 16.016 - 45 A N 120.248 - 46 V HA 4.104 - 46 V HN 7.742 - 46 V CA 60.318 - 46 V CB 33.166 - 46 V N 120.873 - 47 N HA 4.623 - 47 N HN 8.376 - 47 N CA 50.658 - 47 N CB 38.747 - 47 N N 127.123 - 48 P HA 4.199 - 48 P CA 63.975 - 48 P CB 31.401 - 49 G HA2 3.793 - 49 G HN 8.597 - 49 G HA3 3.747 - 49 G CA 46.191 - 49 G N 109.623 - 50 L HA 4.114 - 50 L HN 7.742 - 50 L CA 56.960 - 50 L CB 41.224 - 50 L N 123.061 - 51 L HA 4.203 - 51 L HN 7.389 - 51 L CA 56.168 - 51 L CB 42.151 - 51 L N 113.373 - 52 E HA 4.032 - 52 E HN 7.477 - 52 E CA 58.045 - 52 E CB 30.719 - 52 E N 115.873 - 53 T HA 4.379 - 53 T HN 7.212 - 53 T CA 57.967 - 53 T CB 72.883 - 54 S HA 4.020 - 54 S HN 9.290 - 54 S CA 62.318 - 54 S CB 62.223 - 54 S N 120.561 - 55 E HA 4.046 - 55 E HN 8.952 - 55 E CA 59.336 - 55 E CB 28.660 - 55 E N 122.566 - 56 G HA2 4.605 - 56 G HN 8.494 - 56 G HA3 3.758 - 56 G CA 47.527 - 56 G N 112.123 - 57 c HA 4.001 - 57 c HN 8.111 - 57 c CA 64.263 - 57 c N 119.935 - 57 c CB 47.456 - 58 R HA 3.527 - 58 R HN 8.465 - 58 R CA 59.368 - 58 R CB 29.110 - 58 R N 120.873 - 59 Q HA 4.029 - 59 Q HN 7.993 - 59 Q CA 59.061 - 59 Q CB 27.895 - 59 Q N 121.185 - 60 I HA 3.526 - 60 I HN 8.140 - 60 I CA 65.556 - 60 I CB 37.469 - 60 I N 122.123 - 61 L HA 3.872 - 61 L HN 8.347 - 61 L CA 58.573 - 61 L CB 40.440 - 61 L N 120.248 - 62 G HA2 3.927 - 62 G HN 7.860 - 62 G HA3 3.995 - 62 G CA 46.845 - 62 G N 105.665 - 63 Q HA 4.150 - 63 Q HN 7.772 - 63 Q CA 57.921 - 63 Q CB 28.675 - 63 Q N 121.185 - 64 L HA 4.208 - 64 L HN 8.229 - 64 L CA 55.774 - 64 L CB 43.750 - 64 L N 118.373 - 65 Q HA 3.756 - 65 Q HN 8.081 - 65 Q CA 61.208 - 65 Q CB 25.617 - 65 Q N 120.248 - 66 P HA 4.360 - 66 P CA 65.578 - 66 P CB 30.760 - 67 S HA 4.470 - 67 S HN 7.801 - 67 S CA 59.357 - 67 S CB 63.692 - 67 S N 112.748 - 68 L HA 3.793 - 68 L HN 7.624 - 68 L CA 57.554 - 68 L CB 41.328 - 68 L N 122.435 - 69 Q HA 4.046 - 69 Q HN 8.037 - 69 Q CA 58.131 - 69 Q CB 28.089 - 69 Q N 117.748 - 70 T HA 4.450 - 70 T HN 7.492 - 70 T CA 61.197 - 70 T CB 69.222 - 70 T N 108.061 - 71 G HA2 4.188 - 71 G HN 7.669 - 71 G HA3 3.886 - 71 G CA 45.214 - 71 G N 110.873 - 72 S HA 4.596 - 72 S HN 8.022 - 72 S CA 56.896 - 72 S CB 64.260 - 72 S N 115.873 - 73 E HA 4.064 - 73 E HN 9.069 - 73 E CA 59.041 - 73 E CB 28.963 - 73 E N 125.561 - 74 E HA 4.235 - 74 E HN 8.642 - 74 E CA 59.967 - 74 E CB 29.123 - 74 E N 121.498 - 75 L HA 4.113 - 75 L HN 7.742 - 75 L CA 57.801 - 75 L CB 40.962 - 75 L N 122.748 - 76 R HA 3.910 - 76 R HN 7.845 - 76 R CA 59.343 - 76 R CB 28.858 - 76 R N 120.561 - 77 S HA 4.240 - 77 S HN 8.553 - 77 S CA 62.329 - 77 S CB 62.510 - 77 S N 115.561 - 78 L HA 4.398 - 78 L HN 8.435 - 78 L CA 58.787 - 78 L CB 41.859 - 78 L N 127.123 - 79 Y HA 3.638 - 79 Y HN 8.671 - 79 Y CA 62.463 - 79 Y CB 39.353 - 79 Y N 121.185 - 80 N HA 4.261 - 80 N HN 8.848 - 80 N CA 55.448 - 80 N CB 37.500 - 80 N N 118.373 - 81 T HA 3.922 - 81 T HN 8.096 - 81 T CA 67.516 - 81 T CB 68.801 - 81 T N 117.123 - 82 I HA 3.645 - 82 I HN 8.067 - 82 I CA 63.739 - 82 I CB 36.147 - 82 I N 122.435 - 83 A HA 3.868 - 83 A HN 8.759 - 83 A CA 55.516 - 83 A CB 17.489 - 83 A N 126.498 - 84 V HA 3.305 - 84 V HN 7.772 - 84 V CA 66.972 - 84 V CB 30.494 - 84 V N 118.998 - 85 L HA 3.792 - 85 L HN 8.140 - 85 L CA 58.097 - 85 L CB 41.896 - 85 L N 123.373 - 86 Y HA 3.889 - 86 Y HN 9.039 - 86 Y CA 62.479 - 86 Y CB 37.948 - 86 Y N 120.248 - 87 c HA 3.771 - 87 c HN 7.492 - 87 c CA 65.627 - 87 c N 117.435 - 87 c CB 46.218 - 88 V HA 3.855 - 88 V HN 8.406 - 88 V CA 66.082 - 88 V CB 31.248 - 88 V N 121.311 - 89 H HA 4.852 - 89 H HN 8.774 - 89 H CA 56.781 - 89 H CB 28.744 - 89 H N 120.248 - 90 Q HA 4.362 - 90 Q HN 7.963 - 90 Q CA 54.950 - 90 Q CB 30.613 - 90 Q N 118.061 - 91 R HA 3.990 - 91 R HN 7.860 - 91 R CA 56.844 - 91 R CB 25.710 - 91 R N 116.498 - 92 I HA 3.962 - 92 I HN 8.312 - 92 I CA 60.520 - 92 I CB 38.770 - 92 I N 121.420 - 93 D HA 4.462 - 93 D HN 8.597 - 93 D CA 54.704 - 93 D CB 40.057 - 93 D N 130.561 - 94 V HA 4.610 - 94 V HN 7.728 - 94 V CA 58.781 - 94 V CB 35.173 - 94 V N 117.123 - 95 K HA 4.370 - 95 K HN 9.216 - 95 K CA 56.332 - 95 K CB 33.669 - 95 K N 120.248 - 96 D HA 5.539 - 96 D HN 7.389 - 96 D CA 52.490 - 96 D CB 44.265 - 96 D N 113.373 - 97 T HA 3.638 - 97 T HN 7.227 - 97 T CA 65.608 - 97 T CB 69.946 - 97 T N 110.873 - 98 K HA 3.922 - 98 K HN 7.845 - 98 K CA 59.289 - 98 K CB 31.588 - 98 K N 122.435 - 99 E HA 4.054 - 99 E HN 8.361 - 99 E CA 59.456 - 99 E CB 29.907 - 99 E N 120.561 - 100 A HA 4.363 - 100 A HN 7.359 - 100 A CA 55.057 - 100 A CB 19.420 - 100 A N 120.248 - 101 L HA 3.997 - 101 L HN 8.096 - 101 L CA 57.636 - 101 L CB 41.154 - 101 L N 119.311 - 102 D HA 4.344 - 102 D HN 8.656 - 102 D CA 57.013 - 102 D CB 39.383 - 102 D N 121.811 - 103 K HA 4.141 - 103 K HN 8.184 - 103 K CA 58.025 - 103 K CB 31.193 - 103 K N 121.498 - -S2 -6 0.830073169422 S -7 0.848132742765 V -8 0.869253729531 L -9 0.826988188536 S -10 0.797078993441 G -11 0.78571020731 G -12 0.827193042102 E -13 0.851688587238 L -14 0.874133574721 D -15 0.863839583696 K -16 0.861268880371 W -17 0.850957751219 E -18 0.833962523615 K -19 0.834790634718 I -20 0.833273714371 R -21 0.852940783238 L -22 0.808398806504 R -23 0.745452445328 P -24 0.666469467175 G -25 0.610683352667 G -26 0.627984938362 K -27 0.698342427516 K -28 0.827759904371 Q -29 0.900835784945 Y -30 0.922898191996 K -31 0.918227988297 L -32 0.906920937286 K -33 0.904946767639 H -34 0.901714028842 I -35 0.908842353498 V -36 0.911138861083 W -37 0.907759079203 A -38 0.890437137065 S -39 0.871890745051 R -40 0.867764680162 E -41 0.868455659629 L -42 0.850494129252 E -43 0.818560239257 R -44 0.785067967688 F -45 0.773730851817 A -46 0.743511875869 V -47 0.697287047398 N -48 0.663743899099 P -49 0.678584093011 G -50 0.739137639616 L -51 0.808556161812 L -52 0.860544042559 E -53 0.886860659055 T -54 0.900000587583 S -55 0.911939455178 E -56 0.92589778665 G -57 0.935864047563 C -58 0.925611944613 R -59 0.912884785627 Q -60 0.894576073335 I -61 0.870361741677 L -62 0.811129279232 G -63 0.813338544378 Q -64 0.828718825628 L -65 0.883814380626 Q -66 0.849885493626 P -67 0.829473979529 S -68 0.815597624561 L -69 0.798562254896 Q -70 0.747357053809 T -71 0.726930681165 G -72 0.753913954832 S -73 0.817090439153 E -74 0.85205258475 E -75 0.862417259 L -76 0.868339473371 R -77 0.879746814344 S -78 0.889992867529 L -79 0.904754245017 Y -80 0.905985315778 N -81 0.908208307985 T -82 0.903313801196 I -83 0.905329819025 A -84 0.909802855648 V -85 0.923303143728 L -86 0.935709195182 Y -87 0.938107446941 C -88 0.876146816526 V -89 0.817179805016 H -90 0.7638816287 Q -91 0.772816128111 R -92 0.803690931574 I -93 0.84471241667 D -94 0.870234634969 V -95 0.875970642169 K -96 0.889460946078 D -97 0.89250672233 T -98 0.885916456099 K -99 0.867691407319 E -100 0.860438712184 A -101 0.853681823415 L -102 0.851267630211 D -103 0.842418723102 K - -pH -5.50 diff --git a/train_model/shifts/7264.tab b/train_model/shifts/7264.tab deleted file mode 100644 index 393ea76..0000000 --- a/train_model/shifts/7264.tab +++ /dev/null @@ -1,1791 +0,0 @@ - -DATA SEQUENCE ATTLKEAADG AGRDFGFALD PNRLSEAQYK AIADSEFNLV VAENAMKWDA -DATA SEQUENCE TEPSQNSFSF GAGDRVASYA ADTGKELYGH TLVWHSQLPD WAKNLNGSAF -DATA SEQUENCE ESAMVNHVTK VADHFEGKVA SWDVVNEAFA DGGGRRQDSA FQQKLGNGYI -DATA SEQUENCE ETAFRAARAA DPTAKLcIND YNVEGINAKS NSLYDLVKDF KARGVPLDcV -DATA SEQUENCE GFQSHLIVGQ VPGDFRQNLQ RFADLGVDVR ITELDIRMRT PSDATKLATQ -DATA SEQUENCE AADYKKVVQA cMQVTRcQGV TVWGITDKYS WVPDVFPGEG AALVWDASYA -DATA SEQUENCE KKPAYAAVME AFGAS -DATA SEQUENCE KKPAYAAVME AFGAS - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 T C 174.177 - 2 T CA 62.889 - 2 T CB 70.089 - 3 T HN 7.290 - 3 T C 175.366 - 3 T CA 59.021 - 3 T CB 74.416 - 3 T N 110.811 - 4 L HN 9.679 - 4 L C 178.597 - 4 L CA 57.303 - 4 L CB 39.596 - 4 L N 122.590 - 5 K HN 6.490 - 5 K C 176.961 - 5 K CA 59.537 - 5 K CB 32.377 - 5 K N 119.296 - 6 E HN 7.601 - 6 E C 180.205 - 6 E CA 58.698 - 6 E CB 30.248 - 6 E N 118.913 - 7 A HN 7.578 - 7 A C 179.072 - 7 A CA 54.268 - 7 A CB 18.579 - 7 A N 123.268 - 8 A HN 8.252 - 8 A C 179.777 - 8 A CA 55.414 - 8 A CB 18.013 - 8 A N 124.191 - 9 D HN 8.906 - 9 D C 181.387 - 9 D CA 57.166 - 9 D CB 39.878 - 9 D CG 178.941 - 9 D N 119.639 - 10 G HN 7.960 - 10 G C 174.578 - 10 G CA 46.675 - 10 G N 108.622 - 11 A HN 7.400 - 11 A C 177.661 - 11 A CA 51.750 - 11 A CB 19.984 - 11 A N 122.936 - 12 G HN 7.919 - 12 G C 174.803 - 12 G CA 46.508 - 12 G N 110.156 - 13 R HN 7.933 - 13 R C 174.902 - 13 R CA 52.673 - 13 R CB 34.821 - 13 R N 117.480 - 14 D HN 8.816 - 14 D C 175.982 - 14 D CA 53.582 - 14 D CB 42.775 - 14 D CG 177.612 - 14 D N 120.237 - 15 F HN 10.055 - 15 F C 175.020 - 15 F CA 56.889 - 15 F CB 41.802 - 15 F N 125.185 - 16 G HN 9.213 - 16 G C 171.476 - 16 G CA 45.235 - 16 G N 114.901 - 17 F HN 7.188 - 17 F C 172.284 - 17 F CA 53.865 - 17 F CB 42.207 - 17 F N 113.745 - 18 A HN 5.772 - 18 A C 174.639 - 18 A CA 49.265 - 18 A CB 15.866 - 18 A N 119.822 - 19 L HN 8.590 - 19 L C 176.251 - 19 L CA 54.096 - 19 L CB 43.956 - 19 L N 125.162 - 20 D HN 7.067 - 20 D C 175.533 - 20 D CA 50.213 - 20 D CB 42.008 - 20 D N 127.136 - 21 P C 177.455 - 21 P CA 64.056 - 21 P CB 31.352 - 22 N HN 8.090 - 22 N C 177.015 - 22 N CA 55.375 - 22 N CB 37.714 - 22 N CG 176.748 - 22 N N 118.232 - 23 R HN 7.537 - 23 R C 176.255 - 23 R CA 54.305 - 23 R CB 25.798 - 23 R N 115.102 - 24 L HN 6.847 - 24 L C 176.171 - 24 L CA 56.734 - 24 L CB 40.789 - 24 L N 116.400 - 25 S HN 6.983 - 25 S C 173.847 - 25 S CA 58.866 - 25 S CB 63.239 - 25 S N 110.726 - 26 E HN 7.746 - 26 E C 175.996 - 26 E CA 55.514 - 26 E CB 28.758 - 26 E N 126.086 - 27 A HN 8.744 - 27 A C 180.573 - 27 A CA 56.061 - 27 A CB 18.306 - 27 A N 131.368 - 28 Q HN 8.891 - 28 Q C 177.359 - 28 Q CA 58.836 - 28 Q CB 28.566 - 28 Q N 115.502 - 29 Y HN 6.460 - 29 Y C 176.647 - 29 Y CA 61.153 - 29 Y CB 37.546 - 29 Y N 119.368 - 30 K HN 8.011 - 30 K C 176.775 - 30 K CA 59.285 - 30 K CB 32.340 - 30 K N 118.774 - 31 A HN 7.915 - 31 A C 181.331 - 31 A CA 54.965 - 31 A CB 17.951 - 31 A N 118.234 - 32 I HN 6.830 - 32 I C 176.397 - 32 I CA 64.712 - 32 I CB 38.254 - 32 I N 120.519 - 33 A HN 7.945 - 33 A C 179.430 - 33 A CA 54.790 - 33 A CB 18.761 - 33 A N 123.782 - 34 D HN 8.689 - 34 D C 178.841 - 34 D CA 57.294 - 34 D CB 40.716 - 34 D CG 179.104 - 34 D N 112.454 - 35 S HN 7.454 - 35 S C 176.468 - 35 S CA 60.372 - 35 S CB 66.295 - 35 S N 111.804 - 36 E HN 8.246 - 36 E C 173.067 - 36 E CA 58.275 - 36 E CB 28.986 - 36 E N 117.314 - 37 F HN 6.413 - 37 F C 176.496 - 37 F CA 56.425 - 37 F CB 44.484 - 37 F N 109.930 - 38 N HN 9.415 - 38 N C 174.493 - 38 N CA 52.269 - 38 N CB 40.277 - 38 N CG 176.992 - 38 N N 118.746 - 39 L HN 7.586 - 39 L C 173.073 - 39 L CA 54.765 - 39 L CB 43.328 - 39 L N 122.477 - 40 V HN 8.945 - 40 V C 170.457 - 40 V CA 59.236 - 40 V CB 35.745 - 40 V N 124.134 - 41 V HN 7.743 - 41 V C 173.379 - 41 V CA 58.073 - 41 V CB 36.127 - 41 V N 125.507 - 42 A HN 8.944 - 42 A C 176.205 - 42 A CA 51.218 - 42 A CB 19.836 - 42 A N 128.508 - 43 E HN 7.711 - 43 E C 175.816 - 43 E CA 59.076 - 43 E CB 30.024 - 43 E N 128.577 - 45 A C 176.238 - 45 A CA 55.096 - 45 A CB 19.758 - 46 M HN 9.008 - 46 M C 174.771 - 46 M CA 55.699 - 46 M CB 32.682 - 46 M N 113.486 - 47 K HN 7.035 - 47 K C 179.394 - 47 K CA 57.256 - 47 K CB 35.314 - 47 K N 118.476 - 48 W HN 10.221 - 48 W C 178.517 - 48 W CA 60.226 - 48 W CB 28.446 - 48 W N 127.356 - 49 D HN 8.725 - 49 D C 176.894 - 49 D CA 57.225 - 49 D CB 37.941 - 49 D CG 179.368 - 49 D N 119.267 - 50 A HN 7.296 - 50 A C 178.620 - 50 A CA 53.191 - 50 A CB 20.537 - 50 A N 122.459 - 51 T HN 7.826 - 51 T C 175.738 - 51 T CA 62.055 - 51 T CB 72.929 - 51 T N 104.603 - 52 E HN 8.894 - 52 E C 172.886 - 52 E CA 53.051 - 52 E CB 31.451 - 52 E N 124.103 - 53 P C 177.323 - 53 P CA 64.829 - 53 P CB 32.082 - 54 S HN 7.298 - 54 S C 171.753 - 54 S CA 56.503 - 54 S CB 65.043 - 54 S N 112.531 - 55 Q HN 7.311 - 55 Q C 177.084 - 55 Q CA 58.000 - 55 Q CB 26.238 - 55 Q N 123.708 - 56 N HN 10.605 - 56 N C 173.830 - 56 N CA 54.059 - 56 N CB 38.729 - 56 N CG 178.717 - 56 N N 127.311 - 57 S HN 7.356 - 57 S C 172.552 - 57 S CA 56.272 - 57 S CB 63.410 - 57 S N 117.335 - 58 F HN 8.101 - 58 F C 176.817 - 58 F CA 57.081 - 58 F CB 40.835 - 58 F N 122.755 - 59 S HN 8.559 - 59 S C 174.558 - 59 S CA 55.291 - 59 S CB 64.384 - 59 S N 119.500 - 60 F HN 8.715 - 60 F C 175.576 - 60 F CA 57.254 - 60 F CB 39.697 - 60 F N 122.356 - 61 G HN 8.605 - 61 G C 176.448 - 61 G CA 48.433 - 61 G N 110.059 - 62 A HN 8.735 - 62 A C 180.258 - 62 A CA 55.625 - 62 A CB 18.018 - 62 A N 125.283 - 63 G HN 9.103 - 63 G C 175.790 - 63 G CA 47.651 - 63 G N 109.301 - 64 D HN 9.918 - 64 D C 179.542 - 64 D CA 57.623 - 64 D CB 39.368 - 64 D CG 179.857 - 64 D N 124.719 - 65 R HN 7.894 - 65 R C 180.026 - 65 R CA 59.447 - 65 R CB 29.771 - 65 R N 122.156 - 66 V HN 7.509 - 66 V C 176.730 - 66 V CA 66.600 - 66 V CB 30.454 - 66 V N 121.145 - 67 A HN 8.436 - 67 A C 180.435 - 67 A CA 55.328 - 67 A CB 17.837 - 67 A N 121.976 - 68 S HN 8.958 - 68 S C 175.343 - 68 S CA 61.915 - 68 S CB 63.029 - 68 S N 117.187 - 69 Y HN 7.629 - 69 Y C 178.358 - 69 Y CA 62.141 - 69 Y CB 37.776 - 69 Y N 123.339 - 70 A HN 7.940 - 70 A C 178.437 - 70 A CA 55.465 - 70 A CB 17.523 - 70 A N 122.751 - 71 A HN 7.870 - 71 A C 181.249 - 71 A CA 54.732 - 71 A CB 18.118 - 71 A N 119.577 - 72 D HN 8.635 - 72 D C 178.306 - 72 D CA 56.861 - 72 D CB 40.917 - 72 D CG 179.358 - 72 D N 119.178 - 73 T HN 7.287 - 73 T C 175.591 - 73 T CA 61.135 - 73 T CB 69.948 - 73 T N 105.422 - 74 G HN 7.576 - 74 G C 175.120 - 74 G CA 47.096 - 74 G N 113.852 - 75 K HN 8.414 - 75 K C 175.976 - 75 K CA 55.267 - 75 K CB 36.264 - 75 K N 120.629 - 76 E HN 7.733 - 76 E C 174.288 - 76 E CA 56.293 - 76 E CB 31.031 - 76 E N 121.805 - 77 L HN 8.730 - 77 L C 173.993 - 77 L CA 53.301 - 77 L CB 43.331 - 77 L N 124.949 - 78 Y HN 8.914 - 78 Y C 175.075 - 78 Y CA 56.419 - 78 Y CB 42.033 - 78 Y N 131.863 - 79 G HN 8.626 - 79 G C 170.194 - 79 G CA 45.293 - 79 G N 117.615 - 80 H HN 8.071 - 80 H C 172.862 - 80 H CA 51.664 - 80 H CB 32.378 - 80 H N 129.492 - 81 T HN 6.449 - 81 T C 171.947 - 81 T CA 60.688 - 81 T CB 71.109 - 81 T N 120.082 - 82 L HN 7.783 - 82 L C 173.814 - 82 L CA 58.850 - 82 L CB 40.945 - 82 L N 128.823 - 83 V HN 7.585 - 83 V C 172.812 - 83 V CA 63.830 - 83 V CB 32.596 - 83 V N 116.190 - 84 W HN 6.638 - 84 W C 175.146 - 84 W CA 53.822 - 84 W N 124.341 - 89 P C 176.334 - 89 P CA 62.342 - 89 P CB 33.077 - 90 D HN 8.577 - 90 D C 178.315 - 90 D CA 57.762 - 90 D CB 40.044 - 90 D CG 179.730 - 90 D N 122.944 - 91 W HN 8.210 - 91 W C 177.980 - 91 W CA 58.852 - 91 W CB 27.501 - 91 W N 115.832 - 92 A HN 5.874 - 92 A C 178.064 - 92 A CA 54.051 - 92 A CB 16.008 - 92 A N 124.755 - 93 K HN 6.706 - 93 K C 176.805 - 93 K CA 58.956 - 93 K CB 31.875 - 93 K N 115.304 - 94 N HN 7.083 - 94 N C 175.277 - 94 N CA 53.196 - 94 N CB 39.289 - 94 N CG 176.979 - 94 N N 113.744 - 95 L HN 7.000 - 95 L C 175.507 - 95 L CA 54.180 - 95 L CB 43.784 - 95 L N 120.435 - 96 N HN 8.575 - 96 N C 175.745 - 96 N CA 52.055 - 96 N CB 42.971 - 96 N CG 177.009 - 96 N N 118.031 - 97 G HN 8.857 - 97 G C 175.067 - 97 G CA 47.103 - 97 G N 108.808 - 98 S C 176.832 - 98 S CA 61.282 - 98 S CB 62.826 - 99 A HN 8.290 - 99 A C 180.757 - 99 A CA 55.004 - 99 A CB 18.446 - 99 A N 125.865 - 100 F HN 7.514 - 100 F C 176.848 - 100 F CA 60.683 - 100 F CB 37.794 - 100 F N 121.812 - 101 E HN 8.431 - 101 E C 178.405 - 101 E CA 60.742 - 101 E CB 29.996 - 101 E N 121.552 - 102 S HN 8.754 - 102 S C 177.197 - 102 S CA 61.686 - 102 S CB 62.945 - 102 S N 113.952 - 103 A HN 7.879 - 103 A C 180.655 - 103 A CA 55.019 - 103 A CB 18.311 - 103 A N 124.885 - 104 M HN 8.295 - 104 M C 177.556 - 104 M CA 59.711 - 104 M CB 32.238 - 104 M N 120.881 - 105 V HN 8.731 - 105 V C 179.220 - 105 V CA 67.839 - 105 V CB 31.565 - 105 V N 120.806 - 106 N HN 8.952 - 106 N C 175.619 - 106 N CA 57.243 - 106 N CB 39.437 - 106 N CG 176.333 - 106 N N 121.624 - 107 H HN 8.340 - 107 H C 175.732 - 107 H CA 61.211 - 107 H CB 28.734 - 107 H N 118.617 - 108 V HN 8.133 - 108 V C 176.075 - 108 V CA 66.465 - 108 V CB 31.743 - 108 V N 116.360 - 109 T HN 8.093 - 109 T C 175.344 - 109 T CA 66.486 - 109 T CB 69.225 - 109 T N 112.657 - 110 K HN 8.223 - 110 K C 180.769 - 110 K CA 58.455 - 110 K CB 31.149 - 110 K N 118.685 - 111 V HN 7.727 - 111 V C 177.143 - 111 V CA 67.047 - 111 V N 120.011 - 112 A HN 7.752 - 112 A C 180.901 - 112 A CA 55.219 - 112 A CB 16.585 - 112 A N 120.612 - 113 D HN 8.591 - 113 D C 178.270 - 113 D CA 57.490 - 113 D CB 42.812 - 113 D CG 179.419 - 113 D N 116.968 - 114 H HN 7.415 - 114 H C 176.311 - 114 H CA 59.533 - 114 H CB 28.188 - 114 H N 116.375 - 115 F HN 7.144 - 115 F C 173.200 - 115 F CA 58.510 - 115 F CB 40.103 - 115 F N 112.449 - 116 E HN 7.206 - 116 E C 177.480 - 116 E CA 58.691 - 116 E CB 28.236 - 116 E N 126.166 - 117 G HN 9.694 - 117 G C 174.250 - 117 G CA 45.337 - 117 G N 118.603 - 118 K HN 8.235 - 118 K C 176.362 - 118 K CA 57.064 - 118 K CB 33.315 - 118 K N 119.347 - 119 V HN 7.336 - 119 V C 174.687 - 119 V CA 61.748 - 119 V CB 32.219 - 119 V N 117.902 - 120 A HN 8.286 - 120 A C 178.667 - 120 A CA 53.428 - 120 A CB 20.020 - 120 A N 128.858 - 121 S HN 6.574 - 121 S C 171.047 - 121 S CA 56.158 - 121 S CB 67.188 - 121 S N 111.272 - 122 W HN 8.924 - 122 W C 175.839 - 122 W CA 55.799 - 122 W CB 35.175 - 122 W N 121.684 - 123 D HN 8.770 - 123 D C 176.333 - 123 D CA 53.757 - 123 D CB 40.597 - 123 D CG 183.004 - 123 D N 120.185 - 124 V HN 9.489 - 124 V C 174.344 - 124 V CA 65.646 - 124 V CB 30.703 - 124 V N 132.518 - 125 V HN 6.458 - 125 V C 172.172 - 125 V CA 60.589 - 125 V CB 35.489 - 125 V N 112.528 - 126 N HN 8.290 - 126 N C 173.947 - 126 N CA 50.514 - 126 N CB 42.644 - 126 N N 126.954 - 127 E HN 8.799 - 127 E C 174.390 - 127 E CA 57.123 - 127 E CB 26.807 - 127 E N 120.983 - 128 A HN 8.898 - 128 A C 179.467 - 128 A CA 53.114 - 128 A CB 20.029 - 128 A N 118.107 - 129 F HN 7.961 - 129 F C 173.654 - 129 F CA 59.323 - 129 F CB 40.590 - 129 F N 117.460 - 130 A HN 8.625 - 130 A C 178.542 - 130 A CA 50.111 - 130 A CB 20.557 - 130 A N 124.004 - 132 G C 174.728 - 132 G CA 44.949 - 133 G HN 7.926 - 133 G C 173.513 - 133 G CA 43.798 - 133 G N 108.886 - 134 G HN 8.284 - 134 G C 173.658 - 134 G CA 44.197 - 134 G N 106.739 - 135 R HN 8.672 - 135 R C 177.125 - 135 R CA 53.745 - 135 R CB 30.613 - 135 R N 116.480 - 136 R HN 8.077 - 136 R C 175.583 - 136 R CA 57.357 - 136 R CB 29.587 - 136 R N 122.883 - 137 Q HN 8.625 - 137 Q C 177.110 - 137 Q CA 56.343 - 137 Q CB 28.830 - 137 Q N 124.166 - 138 D HN 8.180 - 138 D C 174.701 - 138 D CA 52.524 - 138 D CB 38.532 - 138 D CG 180.880 - 138 D N 118.655 - 139 S HN 6.491 - 139 S C 175.267 - 139 S CA 54.386 - 139 S CB 63.880 - 139 S N 111.884 - 140 A HN 8.950 - 140 A C 178.236 - 140 A CA 54.775 - 140 A CB 18.005 - 140 A N 132.312 - 141 F HN 6.959 - 141 F C 176.122 - 141 F CA 61.403 - 141 F CB 36.954 - 141 F N 113.491 - 142 Q HN 6.811 - 142 Q C 179.082 - 142 Q CA 57.509 - 142 Q CB 29.573 - 142 Q N 119.828 - 143 Q HN 8.329 - 143 Q C 178.534 - 143 Q CA 58.629 - 143 Q CB 28.614 - 143 Q N 116.559 - 144 K HN 7.797 - 144 K C 178.444 - 144 K CA 58.660 - 144 K CB 34.346 - 144 K N 114.843 - 145 L HN 7.831 - 145 L C 178.067 - 145 L CA 54.070 - 145 L CB 42.809 - 145 L N 114.952 - 146 G HN 7.582 - 146 G C 173.578 - 146 G CA 44.758 - 146 G N 109.863 - 147 N HN 8.716 - 147 N C 180.537 - 147 N CA 54.957 - 147 N CB 38.361 - 147 N N 115.454 - 148 G C 174.800 - 148 G CA 46.795 - 149 Y HN 7.128 - 149 Y C 175.375 - 149 Y CA 60.271 - 149 Y CB 38.889 - 149 Y N 117.536 - 150 I HN 5.871 - 150 I C 177.264 - 150 I CA 65.736 - 150 I CB 36.503 - 150 I N 120.247 - 151 E HN 8.721 - 151 E C 177.734 - 151 E CA 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0.783589241399 A -161 0.71387890745 D -162 0.615713261547 P -163 0.59689447083 T -164 0.643044582467 A -165 0.776593060733 K -166 0.884324131294 L -167 0.937716355331 C -168 0.934965531198 I -169 0.923436696451 N -170 0.913631061747 D -171 0.914315952579 Y -172 0.918536379206 N -173 0.925540779978 V -174 0.922324515769 E -175 0.906007074469 G -176 0.882496113547 I -177 0.869970607727 N -178 0.876196196989 A -179 0.889998328883 K -180 0.902293308175 S -181 0.901268232733 N -182 0.894249593956 S -183 0.894265314829 L -184 0.899354007357 Y -185 0.909653210119 D -186 0.904063869222 L -187 0.908192226997 V -188 0.91229861024 K -189 0.923872124159 D -190 0.917722226438 F -191 0.89268175274 K -192 0.850236263423 A -193 0.787284884428 R -194 0.78183865261 G -195 0.797014459277 V -196 0.861759846142 P -197 0.898195047691 L -198 0.932372695973 D -199 0.946661773336 C -200 0.927362498598 V -201 0.900993915347 G -202 0.864275411227 F -203 0.827811943048 Q -204 0.81123786002 S -205 0.80999995137 H -206 0.809814474008 L -207 0.81296543965 I -208 0.814114012627 V -209 0.845736723235 G -210 0.838698379104 Q -211 0.821861206948 V -212 0.76795629292 P -213 0.756789659436 G -214 0.77881903967 D -215 0.842875394356 F -216 0.889916824712 R -217 0.898735310595 Q -218 0.877879328675 N -219 0.875093496646 L -220 0.882557397346 Q -221 0.908355483982 R -222 0.916565630257 F -223 0.904528428894 A -224 0.856893434007 D -225 0.832528267966 L -226 0.836174444808 G -227 0.883471799554 V -228 0.907359568993 D -229 0.906628540752 V -230 0.858763205288 R -231 0.837548917757 I -232 0.823364273356 T -233 0.843481242696 E -234 0.823590227182 L -236 0.826704152539 I -237 0.85195032912 R -238 0.849567332765 M -239 0.786963287419 R -240 0.765594818434 T -244 0.909554599393 A -245 0.920696880304 T -246 0.920422941232 K -247 0.914101588012 L -248 0.905588532824 A -249 0.897068807289 T -250 0.892235108682 Q -251 0.898884953319 A -252 0.913728615207 A -253 0.930434883655 D -256 0.918691294532 K -257 0.912523612751 V -258 0.911904257058 V -259 0.91615044687 Q -260 0.917519440977 A -261 0.912950987403 C -262 0.865875433773 M -263 0.848997086936 Q -264 0.838817472028 V -265 0.881290100239 T -266 0.889008381563 R -267 0.905159930813 C -268 0.89474855309 Q -269 0.9055025802 G -270 0.904734435403 V -271 0.905641944365 T -272 0.898858100711 V -273 0.892396168683 W -274 0.898953360254 G -275 0.910661112891 I -276 0.919443578977 T -277 0.91658976942 D -278 0.893197463116 K -279 0.87781708059 Y -280 0.876224257999 S -281 0.889970294561 W -282 0.908314878866 V -283 0.903468692433 P -284 0.896268585998 D -285 0.858146829536 V -286 0.830047653486 F -287 0.797433290976 P -288 0.803851672895 G -289 0.80308954836 E -290 0.817541961116 G -291 0.794344420107 A -292 0.812635186761 A -293 0.820736014154 L -294 0.862606604998 V -295 0.864320465695 W -296 0.855697403218 D -297 0.850949487568 A -298 0.849373860284 S -299 0.867807866281 Y -300 0.846051695002 A -301 0.837953733476 K -302 0.832158930559 K -303 0.852582087906 P -304 0.868204172145 A -305 0.877125320827 Y -306 0.882971094691 A -307 0.890393929345 A -308 0.900710409329 V -309 0.908429421303 M -310 0.896683095357 E -311 0.830499683675 A -312 0.76860432202 F -313 0.742982800036 G -314 0.774487574799 A -315 0.806466359807 S - -pH -6.50 diff --git a/train_model/shifts/7270.tab b/train_model/shifts/7270.tab deleted file mode 100644 index 5803222..0000000 --- a/train_model/shifts/7270.tab +++ /dev/null @@ -1,1065 +0,0 @@ -REMARK 86 D HN 8.380 28.647 17.854 -REMARK 86 D HA 4.527 28.647 17.854 -REMARK 86 D C 177.100 28.647 17.854 -REMARK 86 D CA 56.240 28.647 17.854 -REMARK 86 D CB 41.100 28.647 17.854 -REMARK 86 D N 117.710 28.647 17.854 -REMARK 161 I HN 8.780 28.843 17.854 -REMARK 161 I HA 4.667 28.843 17.854 -REMARK 161 I C 174.960 28.843 17.854 -REMARK 161 I CA 59.320 28.843 17.854 -REMARK 161 I CB 41.030 28.843 17.854 -REMARK 161 I N 122.490 28.843 17.854 -REMARK 162 E HN 8.620 33.397 17.854 -REMARK 162 E HA 4.367 33.397 17.854 -REMARK 162 E C 176.660 33.397 17.854 -REMARK 162 E CA 56.470 33.397 17.854 -REMARK 162 E CB 31.150 33.397 17.854 -REMARK 162 E CG 36.890 33.397 17.854 -REMARK 162 E N 120.520 33.397 17.854 - -DATA SEQUENCE MGSSHHHHHH SSGLVPRGSH MASKLKEAAE VTGSVSLEAL EEVQVGENLE -DATA SEQUENCE VGVGIDELVN AEAFAYDFTL NYDENAFEYV EAISDDGVFV NAKKIEDGKV -DATA SEQUENCE RVLVSSLTGE PLPAKEVLAK VVLRAEAKAE GSNLSVTNSS VGDGEGLVHE -DATA SEQUENCE IAGTEKTVNI IEGTS -DATA SEQUENCE IAGTEKTVNI IEGTS - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 13 G HN 8.350 - 13 G HA2 3.920 - 13 G HA3 3.920 - 13 G CA 45.290 - 13 G N 110.450 - 14 L HN 8.050 - 14 L N 121.500 - 15 V HN 8.070 - 15 V N 122.390 - 16 P HA 4.437 - 16 P CA 62.770 - 16 P CB 32.020 - 16 P CG 27.670 - 21 M HN 8.180 - 21 M N 121.310 - 22 A HN 8.290 - 22 A N 124.800 - 23 S HN 8.210 - 23 S N 114.830 - 24 K HN 8.250 - 24 K N 122.980 - 25 L HN 8.140 - 25 L HA 4.367 - 25 L C 177.410 - 25 L CA 55.430 - 25 L CB 42.350 - 25 L CG 27.300 - 25 L N 122.580 - 26 K HN 8.200 - 26 K HA 4.337 - 26 K C 176.520 - 26 K CA 56.700 - 26 K CB 33.060 - 26 K CG 29.210 - 26 K N 121.800 - 27 E HN 8.380 - 27 E HA 4.317 - 27 E C 176.130 - 27 E CA 56.700 - 27 E CB 30.370 - 27 E CG 36.340 - 27 E N 121.700 - 28 A HN 8.230 - 28 A HA 4.357 - 28 A C 177.090 - 28 A CA 52.530 - 28 A CB 19.360 - 28 A N 124.640 - 29 A HN 8.150 - 29 A HA 4.397 - 29 A C 177.120 - 29 A CA 52.040 - 29 A CB 19.430 - 29 A N 123.430 - 30 E HN 8.310 - 30 E HA 4.297 - 30 E C 176.310 - 30 E CA 56.630 - 30 E CB 30.320 - 30 E CG 36.300 - 30 E N 120.630 - 31 V HN 8.630 - 31 V HA 4.507 - 31 V C 176.510 - 31 V CA 62.360 - 31 V CB 32.370 - 31 V N 127.110 - 32 T HN 7.640 - 32 T HA 4.947 - 32 T C 172.220 - 32 T CA 59.510 - 32 T CB 71.630 - 32 T N 118.860 - 33 G HN 8.350 - 33 G HA2 4.160 - 33 G HA3 4.250 - 33 G C 172.820 - 33 G CA 46.680 - 33 G N 106.720 - 34 S HN 8.810 - 34 S HA 5.467 - 34 S C 173.780 - 34 S CA 57.380 - 34 S CB 65.730 - 34 S N 112.690 - 35 V HN 8.470 - 35 V HA 4.197 - 35 V C 174.750 - 35 V CA 62.310 - 35 V CB 34.550 - 35 V N 123.150 - 36 S HN 8.240 - 36 S HA 4.767 - 36 S C 171.860 - 36 S CA 56.020 - 36 S CB 66.050 - 36 S N 118.760 - 37 L HN 8.310 - 37 L HA 4.947 - 37 L C 174.190 - 37 L CA 53.870 - 37 L CB 47.000 - 37 L CG 27.490 - 37 L N 124.790 - 38 E HN 9.270 - 38 E HA 4.727 - 38 E C 173.970 - 38 E CA 54.410 - 38 E CB 32.460 - 38 E CG 35.990 - 38 E N 126.550 - 39 A HN 8.120 - 39 A HA 4.677 - 39 A C 175.930 - 39 A CA 51.570 - 39 A CB 21.780 - 39 A N 124.410 - 40 L HN 7.860 - 40 L HA 4.307 - 40 L C 175.940 - 40 L CA 55.360 - 40 L CB 42.990 - 40 L CG 25.940 - 40 L N 120.640 - 41 E HN 8.210 - 41 E HA 4.317 - 41 E C 176.920 - 41 E CA 58.090 - 41 E CB 30.530 - 41 E CG 37.150 - 41 E N 114.680 - 42 E HN 7.490 - 42 E HA 5.757 - 42 E C 173.790 - 42 E CA 54.360 - 42 E CB 33.850 - 42 E CG 37.150 - 42 E N 116.670 - 43 V HN 8.550 - 43 V HA 4.627 - 43 V C 172.220 - 43 V CA 59.470 - 43 V CB 35.470 - 43 V N 120.030 - 44 Q HN 8.470 - 44 Q HA 4.967 - 44 Q C 176.130 - 44 Q CA 54.360 - 44 Q CB 30.610 - 44 Q CG 34.330 - 44 Q N 124.690 - 45 V HN 8.130 - 45 V HA 3.107 - 45 V C 176.710 - 45 V CA 65.810 - 45 V CB 31.960 - 45 V N 120.450 - 46 G HN 8.950 - 46 G HA2 3.590 - 46 G HA3 4.410 - 46 G C 174.390 - 46 G CA 44.730 - 46 G N 116.490 - 47 E HN 8.260 - 47 E HA 4.537 - 47 E C 174.780 - 47 E CA 54.830 - 47 E CB 31.140 - 47 E CG 37.150 - 47 E N 120.520 - 48 N HN 8.440 - 48 N HA 5.457 - 48 N C 174.770 - 48 N CA 51.570 - 48 N CB 39.010 - 48 N N 117.180 - 49 L HN 9.810 - 49 L HA 4.587 - 49 L C 174.560 - 49 L CA 53.460 - 49 L CB 45.520 - 49 L N 125.620 - 50 E HN 8.750 - 50 E HA 4.437 - 50 E C 175.340 - 50 E CA 55.550 - 50 E CB 29.890 - 50 E CG 36.890 - 50 E N 125.420 - 51 V HN 9.230 - 51 V HA 4.267 - 51 V C 175.310 - 51 V CA 62.520 - 51 V CB 31.470 - 51 V N 129.810 - 52 G HN 9.410 - 52 G HA2 3.460 - 52 G HA3 4.680 - 52 G C 173.000 - 52 G CA 46.470 - 52 G N 116.600 - 53 V HN 9.130 - 53 V HA 4.917 - 53 V C 175.470 - 53 V CA 61.350 - 53 V CB 34.300 - 53 V N 129.050 - 54 G HN 8.420 - 54 G HA2 3.850 - 54 G HA3 3.850 - 54 G C 173.310 - 54 G CA 45.180 - 54 G N 116.890 - 55 I HN 10.190 - 55 I HA 4.087 - 55 I C 174.380 - 55 I CA 61.350 - 55 I CB 40.840 - 55 I N 129.330 - 56 D HN 8.810 - 56 D HA 4.517 - 56 D C 175.530 - 56 D CA 56.460 - 56 D CB 42.720 - 56 D N 128.310 - 57 E HN 7.270 - 57 E HA 4.367 - 57 E C 173.370 - 57 E CA 54.840 - 57 E CB 33.190 - 57 E CG 36.810 - 57 E N 112.810 - 58 L HN 8.370 - 58 L HA 4.907 - 58 L C 174.180 - 58 L CA 55.320 - 58 L CB 44.300 - 58 L N 123.130 - 59 V HN 9.120 - 59 V HA 4.317 - 59 V C 174.960 - 59 V CA 61.760 - 59 V CB 33.760 - 59 V N 127.930 - 60 N HN 8.770 - 60 N HA 4.327 - 60 N C 172.810 - 60 N CA 54.830 - 60 N CB 36.030 - 60 N N 115.500 - 61 A HN 7.330 - 61 A HA 4.597 - 61 A C 174.580 - 61 A CA 51.560 - 61 A CB 22.870 - 61 A N 115.640 - 62 E HN 7.900 - 62 E HA 4.387 - 62 E C 173.790 - 62 E CA 55.080 - 62 E CB 32.610 - 62 E CG 36.580 - 62 E N 117.400 - 63 A HN 8.910 - 63 A HA 4.767 - 63 A C 175.720 - 63 A CA 50.600 - 63 A CB 20.660 - 63 A N 122.480 - 64 F HN 9.220 - 64 F HA 4.397 - 64 F C 174.380 - 64 F CA 59.770 - 64 F CB 40.830 - 64 F N 120.870 - 65 A HN 8.150 - 65 A HA 5.357 - 65 A C 175.950 - 65 A CA 51.120 - 65 A CB 22.850 - 65 A N 122.350 - 66 Y HN 9.260 - 66 Y HA 5.787 - 66 Y C 175.690 - 66 Y CA 54.390 - 66 Y CB 41.560 - 66 Y N 124.350 - 67 D HN 9.070 - 67 D HA 5.707 - 67 D C 174.300 - 67 D CA 51.590 - 67 D CB 44.380 - 67 D N 130.490 - 68 F HN 8.670 - 68 F HA 4.967 - 68 F C 172.220 - 68 F CA 57.360 - 68 F CB 40.360 - 68 F N 118.200 - 69 T HN 8.390 - 69 T HA 5.247 - 69 T C 172.620 - 69 T CA 61.370 - 69 T CB 64.880 - 69 T N 115.810 - 70 L HN 9.560 - 70 L HA 5.347 - 70 L C 173.800 - 70 L CA 53.460 - 70 L CB 45.040 - 70 L CG 27.800 - 70 L N 129.220 - 71 N HN 9.590 - 71 N HA 5.957 - 71 N C 177.970 - 71 N CA 52.060 - 71 N CB 41.020 - 71 N N 125.970 - 72 Y HN 8.740 - 72 Y HA 5.187 - 72 Y C 177.720 - 72 Y CA 55.310 - 72 Y CB 41.510 - 72 Y N 119.640 - 73 D HN 9.780 - 73 D HA 4.757 - 73 D C 177.290 - 73 D CA 53.650 - 73 D CB 40.900 - 73 D N 119.290 - 74 E HN 9.430 - 74 E HA 4.817 - 74 E C 176.320 - 74 E CA 57.410 - 74 E CB 29.490 - 74 E CG 35.380 - 74 E N 130.930 - 75 N HN 8.680 - 75 N HA 4.677 - 75 N C 175.340 - 75 N CA 54.620 - 75 N CB 38.770 - 75 N N 115.040 - 76 A HN 7.740 - 76 A HA 4.387 - 76 A C 175.550 - 76 A CA 53.260 - 76 A CB 21.450 - 76 A N 122.200 - 77 F HN 8.070 - 77 F HA 5.727 - 77 F C 174.570 - 77 F CA 56.360 - 77 F CB 46.080 - 77 F N 114.160 - 78 E HN 8.800 - 78 E HA 4.977 - 78 E C 175.950 - 78 E CA 53.670 - 78 E CB 33.600 - 78 E CG 35.870 - 78 E N 117.590 - 79 Y HN 8.770 - 79 Y HA 4.327 - 79 Y C 174.580 - 79 Y CA 59.250 - 79 Y CB 38.310 - 79 Y N 126.560 - 80 V HN 8.220 - 80 V HA 3.767 - 80 V C 174.780 - 80 V CA 64.400 - 80 V CB 33.510 - 80 V N 129.460 - 81 E HN 6.920 - 81 E HA 4.337 - 81 E C 171.840 - 81 E CA 55.310 - 81 E CB 30.520 - 81 E CG 33.800 - 81 E N 112.430 - 82 A HN 8.310 - 82 A HA 5.727 - 82 A C 176.110 - 82 A CA 50.620 - 82 A CB 21.770 - 82 A N 121.240 - 83 I HN 9.150 - 83 I HA 4.677 - 83 I C 174.810 - 83 I CA 60.060 - 83 I CB 42.440 - 83 I N 119.720 - 84 S HN 8.350 - 84 S HA 4.737 - 84 S C 177.550 - 84 S CA 57.330 - 84 S CB 66.490 - 84 S N 116.740 - 85 D HN 8.740 - 85 D HA 4.897 - 85 D C 176.090 - 85 D CA 53.480 - 85 D CB 42.480 - 85 D N 120.960 - 87 G HN 8.690 - 87 G HA2 3.870 - 87 G HA3 4.090 - 87 G C 173.800 - 87 G CA 45.770 - 87 G N 108.540 - 88 V HN 7.910 - 88 V HA 4.857 - 88 V C 173.970 - 88 V CA 60.900 - 88 V CB 35.460 - 88 V N 119.790 - 89 F HN 9.210 - 89 F HA 5.007 - 89 F C 173.970 - 89 F CA 56.450 - 89 F CB 41.120 - 89 F N 126.780 - 90 V HN 7.880 - 90 V HA 4.937 - 90 V C 173.190 - 90 V CA 59.750 - 90 V CB 34.770 - 90 V N 124.990 - 91 N HN 8.670 - 91 N HA 4.807 - 91 N C 173.200 - 91 N CA 51.970 - 91 N CB 41.340 - 91 N N 124.860 - 92 A HN 8.840 - 92 A HA 5.367 - 92 A C 176.330 - 92 A CA 50.170 - 92 A CB 23.610 - 92 A N 128.510 - 93 K HN 8.670 - 93 K HA 4.537 - 93 K C 174.170 - 93 K CA 55.010 - 93 K CB 36.430 - 93 K CG 24.250 - 93 K N 121.300 - 94 K HN 8.960 - 94 K HA 4.537 - 94 K C 176.330 - 94 K CA 56.720 - 94 K CB 31.930 - 94 K CG 25.330 - 94 K N 127.060 - 95 I HN 8.290 - 95 I HA 4.197 - 95 I C 175.740 - 95 I CA 62.760 - 95 I CB 38.890 - 95 I N 126.530 - 96 E HN 8.030 - 96 E HA 4.527 - 96 E C 174.380 - 96 E CA 54.320 - 96 E CB 32.770 - 96 E CG 35.840 - 96 E N 117.080 - 97 D HN 8.730 - 97 D HA 4.437 - 97 D C 177.100 - 97 D CA 57.160 - 97 D CB 39.920 - 97 D N 120.570 - 98 G HN 8.760 - 98 G HA2 2.120 - 98 G HA3 3.910 - 98 G C 174.000 - 98 G CA 45.720 - 98 G N 112.090 - 99 K HN 7.890 - 99 K HA 5.407 - 99 K C 174.750 - 99 K CA 55.990 - 99 K CB 37.840 - 99 K CG 25.110 - 99 K N 118.050 - 100 V HN 8.980 - 100 V HA 4.587 - 100 V C 174.760 - 100 V CA 60.130 - 100 V CB 35.240 - 100 V N 123.850 - 101 R HN 8.810 - 101 R HA 4.927 - 101 R C 174.770 - 101 R CA 54.580 - 101 R CB 32.400 - 101 R CG 26.470 - 101 R N 129.210 - 102 V HN 9.100 - 102 V HA 4.197 - 102 V C 171.640 - 102 V CA 61.350 - 102 V CB 32.530 - 102 V N 130.470 - 103 L HN 8.110 - 103 L HA 5.197 - 103 L C 176.410 - 103 L CA 53.380 - 103 L CB 43.680 - 103 L CG 27.490 - 103 L N 125.560 - 104 V HN 9.580 - 104 V HA 5.337 - 104 V C 176.030 - 104 V CA 60.220 - 104 V CB 34.310 - 104 V N 125.790 - 105 S HN 9.340 - 105 S HA 5.377 - 105 S C 173.600 - 105 S CA 57.450 - 105 S CB 65.600 - 105 S N 119.220 - 106 S HN 8.350 - 106 S HA 4.797 - 106 S C 176.930 - 106 S CA 58.170 - 106 S CB 64.170 - 106 S N 114.800 - 107 L HN 8.770 - 107 L HA 4.787 - 107 L C 178.280 - 107 L CA 55.280 - 107 L CB 43.410 - 107 L CG 26.950 - 107 L N 127.210 - 108 T HN 8.210 - 108 T HA 4.477 - 108 T C 176.130 - 108 T CA 62.050 - 108 T CB 70.910 - 108 T N 108.810 - 109 G HN 8.250 - 109 G HA2 3.780 - 109 G HA3 4.290 - 109 G C 173.180 - 109 G CA 45.340 - 109 G N 110.160 - 110 E HN 7.960 - 110 E HA 4.837 - 110 E CA 53.450 - 110 E CB 30.020 - 110 E CG 35.880 - 110 E N 119.720 - 111 P HA 3.327 - 111 P C 176.710 - 111 P CA 62.240 - 111 P CB 31.990 - 111 P CG 27.020 - 112 L HN 8.840 - 112 L HA 4.367 - 112 L CA 52.220 - 112 L CB 41.090 - 112 L N 122.420 - 113 P HA 4.457 - 113 P C 176.100 - 113 P CA 61.930 - 113 P CB 32.470 - 113 P CG 27.200 - 114 A HN 8.070 - 114 A HA 4.627 - 114 A C 177.490 - 114 A CA 51.340 - 114 A CB 19.940 - 114 A N 121.460 - 115 K HN 9.000 - 115 K HA 4.007 - 115 K C 175.740 - 115 K CA 57.580 - 115 K CB 29.510 - 115 K CG 25.610 - 115 K N 112.560 - 116 E HN 7.620 - 116 E HA 4.627 - 116 E C 176.110 - 116 E CA 54.570 - 116 E CB 33.680 - 116 E CG 35.410 - 116 E N 115.710 - 117 V HN 8.770 - 117 V HA 3.277 - 117 V C 175.740 - 117 V CA 65.340 - 117 V CB 31.290 - 117 V N 124.450 - 118 L HN 8.550 - 118 L HA 4.617 - 118 L C 176.210 - 118 L CA 55.510 - 118 L CB 44.600 - 118 L CG 27.490 - 118 L N 128.440 - 119 A HN 7.970 - 119 A HA 4.817 - 119 A C 174.570 - 119 A CA 50.770 - 119 A CB 22.450 - 119 A N 118.100 - 120 K HN 8.760 - 120 K HA 5.317 - 120 K C 175.340 - 120 K CA 54.220 - 120 K CB 34.340 - 120 K CG 25.320 - 120 K N 120.010 - 121 V HN 9.410 - 121 V HA 4.307 - 121 V C 173.980 - 121 V CA 62.370 - 121 V CB 32.410 - 121 V N 124.960 - 122 V HN 9.280 - 122 V HA 4.437 - 122 V C 174.190 - 122 V CA 62.760 - 122 V CB 32.020 - 122 V N 128.990 - 123 L HN 8.610 - 123 L HA 4.977 - 123 L C 174.950 - 123 L CA 52.050 - 123 L CB 45.210 - 123 L CG 26.170 - 123 L N 127.200 - 124 R HN 9.540 - 124 R HA 4.977 - 124 R C 176.320 - 124 R CA 55.320 - 124 R CB 31.750 - 124 R CG 27.830 - 124 R N 124.290 - 125 A HN 8.880 - 125 A HA 4.457 - 125 A C 177.290 - 125 A CA 52.530 - 125 A CB 19.870 - 125 A N 130.790 - 126 E HN 9.260 - 126 E HA 4.537 - 126 E C 176.120 - 126 E CA 56.940 - 126 E CB 32.450 - 126 E CG 35.870 - 126 E N 125.740 - 127 A HN 7.460 - 127 A HA 4.437 - 127 A C 173.400 - 127 A CA 51.360 - 127 A CB 22.180 - 127 A N 120.910 - 128 K HN 7.940 - 128 K HA 3.657 - 128 K C 176.080 - 128 K CA 56.860 - 128 K CB 33.170 - 128 K CG 24.490 - 128 K N 116.520 - 129 A HN 8.590 - 129 A HA 4.467 - 129 A C 174.970 - 129 A CA 52.970 - 129 A CB 21.500 - 129 A N 124.710 - 130 E HN 8.660 - 130 E HA 4.737 - 130 E C 177.390 - 130 E CA 55.070 - 130 E CB 30.860 - 130 E CG 36.410 - 130 E N 123.180 - 131 G HN 9.170 - 131 G HA2 3.560 - 131 G HA3 3.750 - 131 G C 174.550 - 131 G CA 47.660 - 131 G N 115.530 - 132 S HN 8.430 - 132 S HA 4.247 - 132 S C 175.350 - 132 S CA 59.050 - 132 S CB 64.880 - 132 S N 115.930 - 133 N HN 8.850 - 133 N HA 4.987 - 133 N C 175.450 - 133 N CA 54.920 - 133 N CB 41.060 - 133 N N 125.590 - 134 L HN 9.070 - 134 L HA 5.307 - 134 L C 175.240 - 134 L CA 53.470 - 134 L CB 45.090 - 134 L CG 26.250 - 134 L N 129.210 - 135 S HN 8.690 - 135 S HA 5.357 - 135 S C 173.590 - 135 S CA 56.220 - 135 S CB 66.510 - 135 S N 113.020 - 136 V HN 8.940 - 136 V HA 5.577 - 136 V C 175.730 - 136 V CA 60.960 - 136 V CB 33.630 - 136 V N 124.340 - 137 T HN 9.240 - 137 T HA 4.997 - 137 T C 173.500 - 137 T CA 59.120 - 137 T CB 72.500 - 137 T N 117.010 - 138 N HN 9.190 - 138 N HA 4.497 - 138 N C 175.550 - 138 N CA 54.350 - 138 N CB 37.380 - 138 N N 115.270 - 139 S HN 8.560 - 139 S HA 5.877 - 139 S C 175.750 - 139 S CA 56.020 - 139 S CB 65.320 - 139 S N 112.360 - 140 S HN 9.900 - 140 S HA 5.437 - 140 S C 172.620 - 140 S CA 57.400 - 140 S CB 66.550 - 140 S N 119.130 - 141 V HN 9.030 - 141 V HA 5.597 - 141 V C 174.750 - 141 V CA 58.310 - 141 V CB 35.030 - 141 V N 111.410 - 142 G HN 8.790 - 142 G HA2 3.600 - 142 G HA3 5.310 - 142 G C 174.180 - 142 G CA 44.110 - 142 G N 109.330 - 143 D HN 8.840 - 143 D HA 5.867 - 143 D C 178.860 - 143 D CA 53.040 - 143 D CB 43.660 - 143 D N 125.390 - 144 G HN 9.150 - 144 G HA2 3.450 - 144 G HA3 3.720 - 144 G C 174.770 - 144 G CA 46.930 - 144 G N 106.470 - 145 E HN 8.470 - 145 E HA 4.537 - 145 E C 176.520 - 145 E CA 55.330 - 145 E CB 30.620 - 145 E CG 36.840 - 145 E N 119.170 - 146 G HN 7.950 - 146 G HA2 3.630 - 146 G HA3 4.130 - 146 G C 174.350 - 146 G CA 45.330 - 146 G N 108.130 - 147 L HN 8.440 - 147 L HA 4.417 - 147 L C 175.950 - 147 L CA 54.860 - 147 L CB 41.590 - 147 L CG 27.560 - 147 L N 124.000 - 148 V HN 7.780 - 148 V HA 4.907 - 148 V C 175.740 - 148 V CA 61.140 - 148 V CB 33.640 - 148 V N 120.440 - 149 H HN 9.170 - 149 H HA 5.027 - 149 H C 174.780 - 149 H CA 53.900 - 149 H CB 32.200 - 149 H N 124.700 - 150 E HN 9.060 - 150 E HA 4.497 - 150 E C 176.520 - 150 E CA 57.630 - 150 E CB 30.370 - 150 E CG 36.900 - 150 E N 125.540 - 151 I HN 8.150 - 151 I HA 4.857 - 151 I C 174.570 - 151 I CA 59.390 - 151 I CB 42.040 - 151 I N 115.880 - 152 A HN 8.010 - 152 A HA 4.387 - 152 A C 177.500 - 152 A CA 53.680 - 152 A CB 20.050 - 152 A N 126.640 - 153 G HN 8.340 - 153 G HA2 4.050 - 153 G HA3 4.140 - 153 G C 173.140 - 153 G CA 44.130 - 153 G N 107.490 - 154 T HN 7.380 - 154 T HA 4.777 - 154 T C 171.120 - 154 T CA 60.830 - 154 T CB 68.850 - 154 T N 109.340 - 155 E HN 8.020 - 155 E HA 5.447 - 155 E C 174.240 - 155 E CA 54.830 - 155 E CB 33.620 - 155 E CG 34.840 - 155 E N 118.690 - 156 K HN 9.230 - 156 K HA 4.727 - 156 K C 174.000 - 156 K CA 55.840 - 156 K CB 37.550 - 156 K CG 25.270 - 156 K N 121.940 - 157 T HN 8.160 - 157 T HA 5.517 - 157 T C 174.360 - 157 T CA 60.410 - 157 T CB 71.500 - 157 T N 113.240 - 158 V HN 9.120 - 158 V HA 4.657 - 158 V C 172.800 - 158 V CA 59.980 - 158 V CB 36.290 - 158 V N 121.710 - 159 N HN 8.240 - 159 N HA 5.497 - 159 N C 173.800 - 159 N CA 51.740 - 159 N CB 40.380 - 159 N N 122.730 - 160 I HN 9.160 - 160 I HA 5.207 - 160 I C 177.320 - 160 I CA 60.640 - 160 I CB 38.520 - 160 I N 123.690 - 163 G HN 8.480 - 163 G HA2 3.910 - 163 G HA3 4.150 - 163 G C 174.000 - 163 G CA 45.270 - 163 G N 110.210 - 164 T HN 8.170 - 164 T HA 4.487 - 164 T C 174.100 - 164 T CA 61.620 - 164 T CB 70.060 - 164 T N 113.480 - 165 S HN 8.050 - 165 S HA 4.357 - 165 S CA 60.190 - 165 S CB 64.800 - 165 S N 123.670 - -S2 -13 0.201428182308 G -14 0.261850243109 L -15 0.380225053447 V -16 0.485243700877 P -21 0.382140487711 M -22 0.255460534543 NONE -23 0.149883720097 S -24 0.150333882833 K -25 0.149273423332 L -26 0.185465312124 K -27 0.258098543564 E -28 0.342703722321 A -29 0.45047479821 A -30 0.561119074473 E -31 0.715798198279 V -32 0.828191330518 T -33 0.827170943665 G -34 0.831349873517 S -35 0.827306222841 V -36 0.85890060721 S -37 0.870418969908 L -38 0.856852962055 E -39 0.813163515688 A -40 0.807010836022 L -41 0.835620440518 E -42 0.888632930404 E -43 0.898788348578 V -44 0.867556392995 Q -45 0.834356217239 V -46 0.802928712409 G -47 0.811674523852 E -48 0.821584859618 N -49 0.83370651826 L -50 0.823954593704 E -51 0.836529130545 V -52 0.84789160467 G -53 0.859314747442 V -54 0.84246667659 G -55 0.847323739889 I -56 0.851722119087 D -57 0.861183064563 E -58 0.858261500853 L -59 0.865775407617 V -60 0.873009964243 N -61 0.877230013805 A -62 0.85663501777 E -63 0.858014228571 A -64 0.869349951654 F -65 0.904160446373 A -66 0.91782453984 Y -67 0.914775301213 D -68 0.909981196627 F -69 0.913648850147 T -70 0.925041990923 L -71 0.922805306347 N -72 0.903902886558 Y -73 0.863294172569 D -74 0.830369636675 E -75 0.821155605378 N -76 0.84355047089 A -77 0.871373232942 F -78 0.874460665891 E -79 0.862908483378 Y -80 0.867377660861 V -81 0.883901682635 E -82 0.900680174476 A -83 0.872035484302 I -84 0.812903028563 S -85 0.695765688094 D -87 0.691976004672 G -88 0.807446499174 V -89 0.857381737931 F -90 0.892082758757 V -91 0.884640569627 N -92 0.879430034329 A -93 0.825675550556 K -94 0.7885003172 K -95 0.779811216166 I -96 0.819343281717 E -97 0.863004466763 D -98 0.88199987861 G -99 0.886844157177 K -100 0.888268408465 V -101 0.88838916735 R -102 0.893892489268 V -103 0.897143085734 L -104 0.897259031186 V -105 0.865093196624 S -106 0.800390899301 S -107 0.709915217356 L -108 0.636415478702 T -109 0.633319072366 G -110 0.674255646911 E -111 0.742579387081 P -112 0.749276214325 L -113 0.761029578121 P -114 0.774409744625 A -115 0.81899366011 K -116 0.832757437493 E -117 0.852964175621 V -118 0.859921686302 L -119 0.880022924643 A -120 0.874903155955 K -121 0.870972195502 V -122 0.866210964147 V -123 0.862123337532 L -124 0.83179881528 R -125 0.814522190155 A -126 0.812145860284 E -127 0.831890347684 A -128 0.818358947424 K -129 0.81087564173 A -130 0.792512679976 E -131 0.790583860976 G -132 0.796943874057 S -133 0.83097241244 N -134 0.879804766957 L -135 0.904090494194 S -136 0.902211648786 V -137 0.892885154047 T -138 0.889711435359 N -139 0.907353170759 S -140 0.918948001486 S -141 0.929384244491 V -142 0.906743724138 G -143 0.874446051607 D -144 0.783686751898 G -145 0.688427377635 E -146 0.662373080788 G -147 0.696900970842 L -148 0.775925068507 V -149 0.812200542844 H -150 0.817306711868 E -151 0.810942812884 I -152 0.794919360501 A -153 0.80952595814 G -154 0.842365690997 T -155 0.878404416635 E -156 0.888957915351 K -157 0.888139184629 T -158 0.89173623858 V -159 0.882235203145 N -160 0.862801095287 I -163 0.606182945004 G -164 0.60342917551 T -165 0.619693818583 S - -pH -7.00 diff --git a/train_model/shifts/7272.tab b/train_model/shifts/7272.tab deleted file mode 100644 index 29d74bc..0000000 --- a/train_model/shifts/7272.tab +++ /dev/null @@ -1,972 +0,0 @@ - -DATA SEQUENCE SMQSLKSTAK WAASLENLLE DPEGVKRFRE FLKKEFSEEN VLFWLACEDF -DATA SEQUENCE KKMQDKTQMQ EKAKEIYMTF LSSKASSQVN VEGQSRLNEK ILEEPHPLMF -DATA SEQUENCE QKLQDQIFNL MKYDSYSRFL KSDLFLKHKR TEEEEEDL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 M HA 4.547 - 2 M CA 56.102 - 2 M CB 32.940 - 2 M CG 32.078 - 3 Q HN 8.518 - 3 Q HA 4.353 - 3 Q C 176.337 - 3 Q CA 56.245 - 3 Q CB 29.345 - 3 Q CG 33.810 - 3 Q N 121.436 - 4 S HN 8.306 - 4 S HA 4.435 - 4 S C 174.849 - 4 S CA 58.503 - 4 S CB 63.179 - 4 S N 117.181 - 5 L HN 8.225 - 5 L HA 4.366 - 5 L C 177.742 - 5 L CA 55.344 - 5 L CB 42.354 - 5 L CG 27.095 - 5 L N 124.318 - 6 K HN 8.201 - 6 K HA 4.297 - 6 K C 177.653 - 6 K CA 56.369 - 6 K CB 32.640 - 6 K CG 25.148 - 6 K N 121.351 - 7 S HN 8.384 - 7 S HA 4.047 - 7 S C 175.174 - 7 S CA 60.385 - 7 S CB 62.894 - 7 S N 117.594 - 8 T HN 8.202 - 8 T HA 3.808 - 8 T C 176.330 - 8 T CA 64.442 - 8 T CB 68.005 - 8 T N 113.062 - 9 A HN 7.385 - 9 A HA 4.187 - 9 A C 180.893 - 9 A CA 54.542 - 9 A CB 18.147 - 9 A N 123.221 - 10 K HN 7.636 - 10 K HA 4.186 - 10 K C 179.504 - 10 K CA 59.173 - 10 K CB 31.788 - 10 K CG 25.536 - 10 K N 118.750 - 11 W HN 8.272 - 11 W HA 4.533 - 11 W C 177.381 - 11 W CA 57.338 - 11 W CB 30.165 - 11 W N 118.717 - 12 A HN 7.777 - 12 A HA 4.310 - 12 A C 176.999 - 12 A CA 52.093 - 12 A CB 18.975 - 12 A N 116.164 - 13 A HN 7.605 - 13 A HA 4.293 - 13 A C 178.875 - 13 A CA 54.299 - 13 A CB 19.211 - 13 A N 121.542 - 14 S HN 7.120 - 14 S HA 4.555 - 14 S C 173.652 - 14 S CA 57.935 - 14 S CB 64.734 - 14 S N 108.518 - 15 L HN 8.771 - 15 L HA 3.275 - 15 L C 177.988 - 15 L CA 56.839 - 15 L CB 39.096 - 15 L CG 25.964 - 15 L N 123.903 - 16 E HN 9.785 - 16 E HA 3.723 - 16 E C 178.847 - 16 E CA 61.435 - 16 E CB 28.160 - 16 E CG 37.593 - 16 E N 118.401 - 17 N HN 7.691 - 17 N HA 4.339 - 17 N C 178.300 - 17 N CA 55.624 - 17 N CB 39.028 - 17 N N 116.497 - 18 L HN 7.459 - 18 L HA 3.909 - 18 L C 177.223 - 18 L CA 59.197 - 18 L CB 41.271 - 18 L CG 27.282 - 18 L N 121.826 - 19 L HN 7.698 - 19 L HA 3.737 - 19 L C 177.628 - 19 L CA 56.059 - 19 L CB 40.442 - 19 L CG 25.711 - 19 L N 111.995 - 20 E HN 7.247 - 20 E HA 4.308 - 20 E C 175.923 - 20 E CA 56.150 - 20 E CB 30.207 - 20 E CG 36.255 - 20 E N 115.455 - 21 D HN 7.463 - 21 D HA 5.303 - 21 D C 174.629 - 21 D CA 50.196 - 21 D CB 43.733 - 21 D N 121.693 - 22 P HA 4.293 - 22 P C 180.221 - 22 P CA 65.300 - 22 P CB 32.495 - 23 E HN 8.352 - 23 E HA 4.234 - 23 E C 178.820 - 23 E CA 58.447 - 23 E CB 29.165 - 23 E CG 36.018 - 23 E N 117.336 - 24 G HN 7.643 - 24 G HA2 1.976 - 24 G HA3 2.602 - 24 G C 175.737 - 24 G CA 46.280 - 24 G N 111.103 - 25 V HN 8.423 - 25 V HA 3.268 - 25 V C 177.859 - 25 V CA 67.387 - 25 V CB 31.539 - 25 V N 122.064 - 26 K HN 7.455 - 26 K HA 3.900 - 26 K C 179.586 - 26 K CA 60.224 - 26 K CB 32.457 - 26 K CG 24.997 - 26 K N 118.759 - 27 R HN 7.532 - 27 R HA 4.330 - 27 R C 178.449 - 27 R CA 58.230 - 27 R CB 29.893 - 27 R CG 27.518 - 27 R N 118.056 - 28 F HN 8.696 - 28 F HA 3.932 - 28 F C 178.194 - 28 F CA 58.092 - 28 F CB 39.756 - 28 F N 121.438 - 29 R HN 9.018 - 29 R HA 3.627 - 29 R C 177.905 - 29 R CA 60.969 - 29 R CB 30.487 - 29 R N 117.745 - 30 E HN 7.463 - 30 E HA 3.953 - 30 E C 179.040 - 30 E CA 59.660 - 30 E CB 29.251 - 30 E CG 36.276 - 30 E N 118.160 - 31 F HN 7.808 - 31 F HA 4.201 - 31 F C 177.531 - 31 F CA 61.528 - 31 F CB 40.069 - 31 F N 120.417 - 32 L HN 8.600 - 32 L HA 3.686 - 32 L C 180.832 - 32 L CA 56.726 - 32 L CB 41.161 - 32 L CG 26.310 - 32 L N 118.873 - 33 K HN 8.720 - 33 K HA 3.930 - 33 K C 180.096 - 33 K CA 59.819 - 33 K CB 32.253 - 33 K CG 25.251 - 33 K N 121.439 - 34 K HN 7.095 - 34 K HA 3.879 - 34 K C 176.466 - 34 K CA 58.237 - 34 K CB 31.947 - 34 K CG 25.249 - 34 K N 117.840 - 35 E HN 6.949 - 35 E HA 4.477 - 35 E C 175.207 - 35 E CA 54.050 - 35 E CB 29.696 - 35 E CG 35.655 - 35 E N 112.862 - 36 F HN 7.424 - 36 F HA 4.493 - 36 F C 176.142 - 36 F CA 58.745 - 36 F CB 36.065 - 36 F N 117.602 - 37 S HN 7.966 - 37 S HA 5.141 - 37 S C 175.673 - 37 S CA 57.206 - 37 S CB 65.311 - 37 S N 111.474 - 38 E HN 8.539 - 38 E HA 3.666 - 38 E C 177.448 - 38 E CA 58.995 - 38 E CB 30.517 - 38 E CG 37.091 - 38 E N 124.018 - 39 E HN 10.130 - 39 E HA 4.069 - 39 E C 176.848 - 39 E CA 60.443 - 39 E CB 28.345 - 39 E CG 36.487 - 39 E N 117.590 - 40 N HN 7.644 - 40 N HA 4.569 - 40 N C 176.832 - 40 N CA 56.597 - 40 N CB 38.057 - 40 N N 117.696 - 41 V HN 6.848 - 41 V HA 4.199 - 41 V C 176.680 - 41 V CA 63.795 - 41 V CB 31.672 - 41 V N 117.002 - 42 L HN 7.689 - 42 L HA 4.197 - 42 L C 179.899 - 42 L CA 58.009 - 42 L CB 40.608 - 42 L N 122.123 - 43 F HN 8.503 - 43 F HA 3.117 - 43 F C 176.480 - 43 F CA 60.331 - 43 F CB 38.982 - 43 F N 121.270 - 44 W HN 7.751 - 44 W HA 3.358 - 44 W C 178.014 - 44 W CA 64.864 - 44 W CB 29.634 - 44 W N 121.058 - 45 L HN 8.767 - 45 L HA 3.896 - 45 L C 179.599 - 45 L CA 57.868 - 45 L CB 42.095 - 45 L CG 27.428 - 45 L N 116.999 - 46 A HN 7.896 - 46 A HA 4.229 - 46 A C 181.145 - 46 A CA 54.950 - 46 A CB 18.037 - 46 A N 122.776 - 47 C HN 7.591 - 47 C HA 3.631 - 47 C C 177.061 - 47 C CA 64.044 - 47 C CB 25.666 - 47 C N 116.847 - 48 E HN 7.529 - 48 E HA 3.856 - 48 E C 178.481 - 48 E CA 58.172 - 48 E CB 28.459 - 48 E N 122.632 - 49 D HN 7.523 - 49 D HA 4.373 - 49 D C 179.330 - 49 D CA 56.773 - 49 D CB 40.747 - 49 D N 118.124 - 50 F HN 8.079 - 50 F HA 4.108 - 50 F C 176.727 - 50 F CA 61.417 - 50 F CB 39.998 - 50 F N 121.384 - 51 K HN 7.376 - 51 K HA 4.191 - 51 K C 177.297 - 51 K CA 58.264 - 51 K CB 32.233 - 51 K CG 25.038 - 51 K N 114.231 - 52 K HN 7.074 - 52 K HA 4.303 - 52 K C 177.296 - 52 K CA 55.977 - 52 K CB 32.897 - 52 K CG 25.001 - 52 K N 116.750 - 53 M HN 7.443 - 53 M HA 4.129 - 53 M C 175.838 - 53 M CA 57.248 - 53 M CB 33.312 - 53 M CG 33.305 - 53 M N 119.791 - 54 Q HN 8.383 - 54 Q HA 4.410 - 54 Q C 175.700 - 54 Q CA 56.085 - 54 Q CB 31.121 - 54 Q CG 33.874 - 54 Q N 118.178 - 55 D HN 7.789 - 55 D HA 4.750 - 55 D C 176.348 - 55 D CA 53.525 - 55 D CB 42.712 - 55 D N 120.349 - 56 K HN 8.880 - 56 K HA 4.011 - 56 K C 178.458 - 56 K CA 59.903 - 56 K CB 32.311 - 56 K CG 25.162 - 56 K N 126.951 - 57 T HN 8.181 - 57 T HA 4.170 - 57 T C 177.069 - 57 T CA 66.333 - 57 T CB 68.105 - 57 T N 116.191 - 58 Q HN 8.254 - 58 Q HA 4.247 - 58 Q C 179.143 - 58 Q CA 58.361 - 58 Q CB 28.861 - 58 Q CG 34.079 - 58 Q N 121.475 - 59 M HN 8.483 - 59 M HA 4.102 - 59 M C 178.165 - 59 M CA 59.933 - 59 M CB 33.999 - 59 M CG 32.742 - 59 M N 119.232 - 60 Q HN 8.484 - 60 Q HA 4.040 - 60 Q C 178.772 - 60 Q CA 59.912 - 60 Q CB 28.604 - 60 Q CG 34.374 - 60 Q N 119.351 - 61 E HN 7.936 - 61 E HA 4.184 - 61 E C 179.849 - 61 E CA 59.217 - 61 E CB 29.321 - 61 E CG 36.301 - 61 E N 118.478 - 62 K HN 8.573 - 62 K HA 4.435 - 62 K C 178.410 - 62 K CA 57.215 - 62 K CB 31.479 - 62 K N 120.694 - 63 A HN 9.129 - 63 A HA 4.086 - 63 A C 179.768 - 63 A CA 55.504 - 63 A CB 17.971 - 63 A N 122.223 - 64 K HN 7.669 - 64 K HA 4.138 - 64 K C 178.232 - 64 K CA 60.248 - 64 K CB 32.042 - 64 K CG 25.653 - 64 K N 116.907 - 65 E HN 7.939 - 65 E HA 4.206 - 65 E C 180.247 - 65 E CA 59.797 - 65 E CB 29.942 - 65 E CG 36.210 - 65 E N 120.500 - 66 I HN 8.837 - 66 I HA 3.793 - 66 I C 178.559 - 66 I CA 66.257 - 66 I CB 37.642 - 66 I N 122.558 - 67 Y HN 8.669 - 67 Y HA 4.123 - 67 Y C 178.253 - 67 Y CA 62.283 - 67 Y CB 40.021 - 67 Y N 120.507 - 68 M HN 9.076 - 68 M HA 4.235 - 68 M C 178.222 - 68 M CA 57.411 - 68 M CB 31.249 - 68 M CG 32.742 - 68 M N 116.844 - 69 T HN 8.068 - 69 T HA 3.895 - 69 T C 174.517 - 69 T CA 65.987 - 69 T CB 69.368 - 69 T N 114.183 - 70 F HN 7.868 - 70 F HA 4.923 - 70 F C 175.914 - 70 F CA 58.997 - 70 F CB 42.317 - 70 F N 113.974 - 71 L HN 7.555 - 71 L HA 4.657 - 71 L C 176.928 - 71 L CA 54.982 - 71 L CB 43.725 - 71 L CG 27.074 - 71 L N 115.844 - 72 S HN 7.442 - 72 S HA 4.097 - 72 S C 175.182 - 72 S CA 57.877 - 72 S CB 63.786 - 72 S N 114.267 - 73 S HN 8.590 - 73 S HA 4.278 - 73 S C 175.492 - 73 S CA 60.345 - 73 S CB 62.783 - 73 S N 119.190 - 74 K HN 8.053 - 74 K HA 4.417 - 74 K C 176.526 - 74 K CA 55.458 - 74 K CB 31.942 - 74 K CG 25.001 - 74 K N 120.499 - 75 A HN 7.458 - 75 A HA 4.238 - 75 A C 178.632 - 75 A CA 52.550 - 75 A CB 19.016 - 75 A N 123.624 - 76 S HN 8.270 - 76 S HA 4.288 - 76 S C 175.576 - 76 S CA 59.889 - 76 S CB 62.666 - 76 S N 116.318 - 77 S HN 7.897 - 77 S HA 4.706 - 77 S C 173.378 - 77 S CA 56.237 - 77 S CB 63.928 - 77 S N 117.960 - 78 Q HN 7.662 - 78 Q HA 4.133 - 78 Q C 176.977 - 78 Q CA 56.258 - 78 Q CB 29.790 - 78 Q CG 34.072 - 78 Q N 119.351 - 79 V HN 8.099 - 79 V HA 4.409 - 79 V C 175.384 - 79 V CA 60.656 - 79 V CB 32.878 - 79 V N 119.719 - 80 N HN 8.731 - 80 N HA 4.849 - 80 N C 174.587 - 80 N CA 52.835 - 80 N CB 38.719 - 80 N N 122.408 - 81 V HN 7.852 - 81 V HA 4.405 - 81 V C 175.841 - 81 V CA 60.273 - 81 V CB 33.337 - 81 V N 118.167 - 82 E HN 8.645 - 82 E HA 4.280 - 82 E C 177.738 - 82 E CA 57.254 - 82 E CB 29.920 - 82 E CG 36.168 - 82 E N 124.215 - 83 G HN 8.723 - 83 G HA2 3.821 - 83 G HA3 4.089 - 83 G C 175.489 - 83 G CA 45.833 - 83 G N 110.831 - 84 Q HN 8.266 - 84 Q HA 4.347 - 84 Q C 176.780 - 84 Q CA 56.677 - 84 Q CB 28.998 - 84 Q CG 33.629 - 84 Q N 119.927 - 85 S HN 8.387 - 85 S HA 4.479 - 85 S C 174.718 - 85 S CA 59.066 - 85 S CB 63.285 - 85 S N 115.848 - 86 R HN 8.046 - 86 R HA 4.404 - 86 R C 176.617 - 86 R CA 56.279 - 86 R CB 30.406 - 86 R CG 27.462 - 86 R N 121.289 - 87 L HN 8.157 - 87 L HA 4.398 - 87 L C 175.993 - 87 L CA 55.070 - 87 L CB 42.469 - 87 L CG 27.600 - 87 L N 122.186 - 88 N HN 7.913 - 88 N HA 4.719 - 88 N C 175.209 - 88 N CA 52.689 - 88 N CB 39.417 - 88 N N 119.291 - 89 E HN 8.826 - 89 E HA 3.590 - 89 E C 178.290 - 89 E CA 59.245 - 89 E CB 29.091 - 89 E CG 36.721 - 89 E N 119.806 - 90 K HN 8.243 - 90 K HA 4.089 - 90 K C 179.391 - 90 K CA 58.239 - 90 K CB 31.575 - 90 K CG 24.975 - 90 K N 120.908 - 91 I HN 7.702 - 91 I HA 4.046 - 91 I C 176.748 - 91 I CA 63.167 - 91 I CB 37.718 - 91 I N 117.420 - 92 L HN 7.267 - 92 L HA 3.857 - 92 L C 177.430 - 92 L CA 55.645 - 92 L CB 41.054 - 92 L N 117.203 - 93 E HN 7.348 - 93 E HA 4.162 - 93 E C 176.883 - 93 E CA 57.521 - 93 E CB 29.968 - 93 E CG 36.531 - 93 E N 115.402 - 94 E HN 7.426 - 94 E HA 4.827 - 94 E C 172.635 - 94 E CA 53.158 - 94 E CB 29.886 - 94 E CG 35.914 - 94 E N 117.577 - 95 P HA 4.704 - 95 P C 175.502 - 95 P CA 63.050 - 95 P CB 33.201 - 96 H HN 7.841 - 96 H HA 4.993 - 96 H C 174.265 - 96 H CA 54.841 - 96 H CB 31.617 - 96 H N 118.200 - 97 P HA 4.248 - 97 P C 176.501 - 97 P CA 66.063 - 97 P CB 32.544 - 98 L HN 8.240 - 98 L HA 4.971 - 98 L C 180.631 - 98 L CA 53.736 - 98 L CB 41.049 - 98 L CG 27.350 - 98 L N 113.374 - 99 M HN 7.568 - 99 M HA 3.895 - 99 M C 175.836 - 99 M CA 59.203 - 99 M CB 32.534 - 99 M N 119.681 - 100 F HN 9.189 - 100 F HA 4.916 - 100 F C 176.308 - 100 F CA 57.545 - 100 F CB 40.028 - 100 F N 118.232 - 101 Q HN 7.638 - 101 Q HA 3.973 - 101 Q C 177.021 - 101 Q CA 59.808 - 101 Q CB 29.386 - 101 Q CG 33.599 - 101 Q N 122.157 - 102 K HN 8.432 - 102 K HA 4.349 - 102 K C 180.524 - 102 K CA 59.723 - 102 K CB 31.737 - 102 K CG 25.626 - 102 K N 117.308 - 103 L HN 7.591 - 103 L HA 4.360 - 103 L C 178.910 - 103 L CA 57.715 - 103 L CB 42.297 - 103 L CG 27.172 - 103 L N 119.615 - 104 Q HN 9.129 - 104 Q HA 3.892 - 104 Q C 178.880 - 104 Q CA 60.326 - 104 Q CB 27.461 - 104 Q N 121.411 - 105 D HN 8.816 - 105 D HA 4.686 - 105 D C 179.195 - 105 D CA 57.405 - 105 D CB 39.907 - 105 D N 119.786 - 106 Q HN 7.903 - 106 Q HA 4.393 - 106 Q C 179.925 - 106 Q CA 59.543 - 106 Q CB 28.775 - 106 Q CG 34.437 - 106 Q N 120.279 - 107 I HN 8.414 - 107 I HA 4.290 - 107 I C 177.759 - 107 I CA 61.960 - 107 I CB 36.912 - 107 I N 121.880 - 108 F HN 9.122 - 108 F HA 3.838 - 108 F C 176.924 - 108 F CA 62.596 - 108 F CB 39.312 - 108 F N 123.827 - 109 N HN 8.247 - 109 N HA 4.464 - 109 N C 177.190 - 109 N CA 56.445 - 109 N CB 38.519 - 109 N N 117.278 - 110 L HN 8.046 - 110 L HA 4.344 - 110 L C 181.066 - 110 L CA 58.042 - 110 L CB 42.169 - 110 L CG 27.434 - 110 L N 121.031 - 111 M HN 8.016 - 111 M HA 4.414 - 111 M C 178.258 - 111 M CA 59.412 - 111 M CB 34.868 - 111 M N 116.948 - 112 K HN 8.586 - 112 K HA 3.455 - 112 K C 177.310 - 112 K CA 60.202 - 112 K CB 32.861 - 112 K N 120.478 - 113 Y HN 7.444 - 113 Y HA 4.707 - 113 Y C 175.674 - 113 Y CA 58.769 - 113 Y CB 38.017 - 113 Y N 111.292 - 114 D HN 7.641 - 114 D HA 5.207 - 114 D C 175.602 - 114 D CA 55.655 - 114 D CB 42.295 - 114 D N 117.276 - 115 S HN 8.039 - 115 S HA 4.151 - 115 S C 176.727 - 115 S CA 62.674 - 115 S CB 64.837 - 115 S N 116.990 - 116 Y HN 9.307 - 116 Y HA 4.261 - 116 Y C 175.662 - 116 Y CA 60.564 - 116 Y CB 38.038 - 116 Y N 122.403 - 117 S HN 6.560 - 117 S HA 3.731 - 117 S C 177.818 - 117 S CA 60.916 - 117 S CB 62.784 - 117 S N 110.548 - 118 R HN 7.671 - 118 R HA 4.024 - 118 R C 179.902 - 118 R CA 59.787 - 118 R CB 30.494 - 118 R N 118.138 - 119 F HN 8.699 - 119 F HA 3.082 - 119 F C 178.371 - 119 F CA 59.930 - 119 F CB 38.653 - 119 F N 125.188 - 120 L HN 7.053 - 120 L HA 2.987 - 120 L C 176.347 - 120 L CA 55.984 - 120 L CB 40.702 - 120 L N 117.196 - 121 K HN 6.788 - 121 K HA 4.444 - 121 K C 176.259 - 121 K CA 54.783 - 121 K CB 32.769 - 121 K CG 24.936 - 121 K N 114.365 - 122 S HN 7.684 - 122 S HA 4.586 - 122 S C 174.880 - 122 S CA 58.363 - 122 S CB 66.371 - 122 S N 117.227 - 123 D HN 9.024 - 123 D HA 4.484 - 123 D C 178.106 - 123 D CA 56.906 - 123 D CB 40.268 - 123 D N 122.043 - 124 L HN 7.745 - 124 L HA 4.215 - 124 L C 178.079 - 124 L CA 57.663 - 124 L CB 42.764 - 124 L CG 27.580 - 124 L N 119.403 - 125 F HN 7.374 - 125 F HA 4.245 - 125 F C 176.665 - 125 F CA 60.054 - 125 F CB 40.125 - 125 F N 117.588 - 126 L HN 8.119 - 126 L HA 3.915 - 126 L C 178.936 - 126 L CA 56.749 - 126 L CB 42.084 - 126 L CG 27.057 - 126 L N 118.565 - 127 K HN 8.337 - 127 K HA 4.232 - 127 K C 177.478 - 127 K CA 57.243 - 127 K CB 32.264 - 127 K CG 25.316 - 127 K N 119.101 - 128 H HN 7.694 - 128 H HA 4.490 - 128 H C 175.839 - 128 H CA 57.365 - 128 H CB 30.208 - 128 H N 120.129 - 129 K HN 8.175 - 129 K C 177.059 - 129 K CA 57.357 - 129 K CB 32.837 - 129 K CG 24.569 - 129 K N 122.206 - 130 R HN 8.238 - 130 R HA 4.299 - 130 R C 177.692 - 130 R CA 57.377 - 130 R CB 30.414 - 130 R CG 27.355 - 130 R N 120.928 - 131 T HN 8.040 - 131 T HA 4.231 - 131 T C 175.678 - 131 T CA 63.780 - 131 T CB 69.398 - 131 T N 114.732 - 132 E HN 8.217 - 132 E N 121.126 - -S2 -2 0.129926249818 M -3 0.137412288974 Q -4 0.183738935385 S -5 0.298413693879 L -6 0.489335463687 K -7 0.711640700953 S -8 0.832675646795 T -9 0.850632405379 A -10 0.829127999789 K -11 0.781049124551 W -12 0.763809645364 A -13 0.773933567046 A -14 0.82848395585 S -15 0.876999712015 L -16 0.907776891619 E -17 0.899427705947 N -18 0.865761053205 L -19 0.835450523671 L -20 0.814705951675 E -21 0.824517779229 D -22 0.85218956169 P -23 0.89049332575 E -24 0.920568151445 G -25 0.923022025849 V -26 0.909573340389 K -27 0.892519813457 R -28 0.889209013421 F -29 0.898224120354 R -30 0.904661599152 E -31 0.903424297077 F -32 0.895471208282 L -33 0.883310958661 K -34 0.854693711309 K -35 0.840018424673 E -36 0.838724461825 F -37 0.866353001859 S -38 0.884597048147 E -39 0.886228199332 E -40 0.869450949335 N -41 0.861678406616 V -42 0.880584113608 L -43 0.90843238678 F -44 0.926725267208 W -45 0.921981042933 L -46 0.915115003031 A -47 0.916770119082 C -48 0.912828507188 E -49 0.905178966817 D -50 0.865439141783 F -51 0.827291772599 K -52 0.762757091741 K -53 0.723461457887 M -54 0.716172029987 Q -55 0.765258764231 D -56 0.829268517942 K -57 0.87209009775 T -58 0.880165596529 Q -59 0.887364259496 M -60 0.884492499591 Q -61 0.879325453226 E -62 0.863852910041 K -63 0.868992081496 A -64 0.880445987467 K -65 0.900411474613 E -66 0.903538849801 I -67 0.896687224047 Y -68 0.874285688713 M -69 0.852533862009 T -70 0.822305514397 F -71 0.796310729735 L -72 0.75507896268 S -73 0.719153242085 S -74 0.68767749047 K -75 0.695439122944 A -76 0.71840472691 S -77 0.752247246289 S -78 0.727878372866 Q -79 0.717015564163 V -80 0.691472009066 N -81 0.709382183038 V -82 0.661899506049 E -83 0.588609591114 G -84 0.462498285715 Q -85 0.418713748616 S -86 0.410745932609 R -87 0.528206705845 L -88 0.650565553462 N -89 0.814109018615 E -90 0.828385716392 K -91 0.822805231479 I -92 0.812562304204 L -93 0.808892274882 E -94 0.803958997933 E -95 0.794323889647 P -96 0.815620135448 H -97 0.8433978333 P -98 0.871449204857 L -99 0.861066684306 M -100 0.854730299504 F -101 0.854971111209 Q -102 0.872864229542 K -103 0.884456695087 L -104 0.896588025514 Q -105 0.891037821966 D -106 0.886582731905 Q -107 0.875085910097 I -108 0.879428240545 F -109 0.875439757533 N -110 0.878539544844 L -111 0.872358196296 M -112 0.874287551387 K -113 0.8684078666 Y -114 0.868338130095 D -115 0.874931516798 S -116 0.888115505034 Y -117 0.908633020234 S -118 0.919239021409 R -119 0.922323955429 F -120 0.893861693333 L -121 0.863451946235 K -122 0.831837561471 S -123 0.832946680288 D -124 0.827090778714 L -125 0.819421374278 F -126 0.799575339 L -127 0.764537328285 K -128 0.744413528086 H -129 0.707381863675 K -130 0.706548669614 R -131 0.695103880475 T -132 0.704123503233 E - -pH -7.00 diff --git a/train_model/shifts/7301.tab b/train_model/shifts/7301.tab deleted file mode 100644 index 53e4457..0000000 --- a/train_model/shifts/7301.tab +++ /dev/null @@ -1,732 +0,0 @@ - -DATA SEQUENCE MAPRGRYGPP SRRSENRVVV SGLPPSGSWQ DLKDHMREAG DVCYADVYRD -DATA SEQUENCE GTGVVEFVRK EDMTYAVRKL DNTKFRSHEG ETAYIRVKVD GPRSPSYGRS -DATA SEQUENCE RSRSRSRSRS LEH -DATA SEQUENCE RSRSRSRSRS LEH - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 P HA 4.520 - 3 P C 176.630 - 3 P CA 63.060 - 3 P CB 32.070 - 3 P CG 27.500 - 4 R HN 8.580 - 4 R HA 4.340 - 4 R C 176.920 - 4 R CA 56.450 - 4 R CB 30.870 - 4 R CG 27.300 - 4 R N 122.984 - 5 G HN 8.430 - 5 G HA2 3.920 - 5 G HA3 3.990 - 5 G C 173.850 - 5 G CA 45.220 - 5 G N 111.144 - 6 R HN 8.170 - 6 R HA 4.270 - 6 R C 175.960 - 6 R CA 56.270 - 6 R CB 30.780 - 6 R CG 26.860 - 6 R N 121.844 - 7 Y HN 8.240 - 7 Y HA 4.680 - 7 Y C 175.870 - 7 Y CA 57.570 - 7 Y CB 39.050 - 7 Y N 122.124 - 8 G HN 8.120 - 8 G HA2 3.660 - 8 G HA3 4.170 - 8 G C 171.020 - 8 G CA 44.460 - 8 G N 111.654 - 10 P HA 4.490 - 10 P C 176.910 - 10 P CB 32.890 - 11 S HN 8.360 - 11 S HA 4.520 - 11 S C 174.280 - 11 S CA 58.420 - 11 S CB 64.070 - 11 S N 117.104 - 12 R HN 8.430 - 12 R HA 4.410 - 12 R C 174.310 - 12 R CA 56.050 - 12 R CB 31.430 - 12 R CG 26.780 - 12 R N 124.564 - 13 R HN 7.970 - 13 R HA 4.660 - 13 R C 176.600 - 13 R CA 52.990 - 13 R CB 31.310 - 13 R CG 26.460 - 13 R N 120.114 - 14 S HN 8.760 - 14 S HA 4.730 - 14 S C 172.530 - 14 S CA 57.200 - 14 S CB 66.870 - 14 S N 118.314 - 15 E HN 8.510 - 15 E HA 4.450 - 15 E C 177.040 - 15 E CA 55.480 - 15 E CB 29.550 - 15 E CG 36.390 - 15 E N 116.804 - 16 N HN 8.420 - 16 N HA 5.130 - 16 N C 173.940 - 16 N CA 52.660 - 16 N CB 36.750 - 16 N N 121.434 - 17 R HN 7.840 - 17 R HA 5.440 - 17 R C 175.880 - 17 R CA 55.510 - 17 R CB 33.910 - 17 R CG 28.860 - 17 R N 124.904 - 18 V HN 9.350 - 18 V HA 5.190 - 18 V C 174.140 - 18 V CA 58.790 - 18 V CB 33.970 - 18 V N 119.584 - 19 V HN 9.290 - 19 V HA 5.070 - 19 V C 175.390 - 19 V CA 60.230 - 19 V CB 34.010 - 19 V N 121.054 - 20 V HN 8.880 - 20 V HA 5.460 - 20 V C 174.590 - 20 V CA 59.350 - 20 V CB 34.400 - 20 V N 127.614 - 21 S HN 9.030 - 21 S HA 5.210 - 21 S C 173.400 - 21 S CA 56.950 - 21 S CB 65.990 - 21 S N 119.144 - 22 G HN 8.170 - 22 G HA2 3.710 - 22 G HA3 4.450 - 22 G C 175.160 - 22 G CA 45.060 - 22 G N 109.404 - 23 L HN 8.530 - 23 L HA 3.570 - 23 L C 174.980 - 23 L CA 53.620 - 23 L CB 40.720 - 23 L CG 27.140 - 23 L N 120.324 - 24 P HA 4.940 - 24 P CA 61.090 - 24 P CB 30.540 - 24 P CG 26.940 - 25 P HA 4.380 - 25 P C 177.190 - 25 P CA 65.510 - 25 P CB 31.720 - 25 P CG 27.800 - 26 S HN 7.420 - 26 S HA 4.440 - 26 S C 175.170 - 26 S CA 58.490 - 26 S CB 64.000 - 26 S N 107.374 - 27 G HN 8.170 - 27 G HA2 3.320 - 27 G HA3 4.630 - 27 G C 172.150 - 27 G CA 46.760 - 27 G N 109.014 - 28 S HN 9.110 - 28 S HA 5.030 - 28 S C 175.800 - 28 S CA 56.020 - 28 S CB 67.410 - 28 S N 124.674 - 29 W HN 9.120 - 29 W HA 4.150 - 29 W C 177.750 - 29 W CA 60.780 - 29 W CB 27.710 - 29 W N 121.154 - 30 Q HN 7.640 - 30 Q HA 3.310 - 30 Q C 177.850 - 30 Q CA 59.780 - 30 Q CB 27.240 - 30 Q CG 33.020 - 30 Q N 124.174 - 31 D HN 7.770 - 31 D HA 4.270 - 31 D C 179.620 - 31 D CA 57.130 - 31 D CB 41.760 - 31 D N 121.164 - 32 L HN 8.330 - 32 L HA 4.320 - 32 L C 177.490 - 32 L CA 58.310 - 32 L CB 41.520 - 32 L CG 26.960 - 32 L N 122.934 - 33 K HN 8.600 - 33 K HA 3.640 - 33 K C 178.030 - 33 K CA 61.260 - 33 K CB 32.090 - 33 K CG 25.690 - 33 K N 121.414 - 34 D HN 8.420 - 34 D HA 4.410 - 34 D C 178.480 - 34 D CA 57.660 - 34 D CB 40.100 - 34 D N 118.674 - 35 H HN 8.040 - 35 H HA 4.240 - 35 H C 177.340 - 35 H CA 60.110 - 35 H CB 32.690 - 35 H N 120.644 - 36 M HN 7.930 - 36 M HA 4.380 - 36 M C 177.710 - 36 M CA 54.980 - 36 M CB 31.550 - 36 M CG 33.790 - 36 M N 112.804 - 37 R HN 8.040 - 37 R HA 4.760 - 37 R C 177.450 - 37 R CA 58.120 - 37 R CB 29.520 - 37 R CG 27.070 - 37 R N 120.464 - 38 E HN 7.590 - 38 E HA 4.110 - 38 E C 177.110 - 38 E CA 58.360 - 38 E CB 30.020 - 38 E CG 36.300 - 38 E N 119.594 - 39 A HN 8.070 - 39 A HA 4.140 - 39 A C 175.510 - 39 A CA 53.020 - 39 A CB 20.220 - 39 A N 119.454 - 40 G HN 7.280 - 40 G HA2 3.720 - 40 G HA3 4.600 - 40 G C 172.070 - 40 G CA 44.120 - 40 G N 103.114 - 41 D HN 7.970 - 41 D HA 4.580 - 41 D C 176.780 - 41 D CA 56.040 - 41 D CB 40.910 - 41 D N 117.464 - 42 V HN 8.460 - 42 V HA 4.160 - 42 V C 175.820 - 42 V CA 61.540 - 42 V CB 34.390 - 42 V N 128.994 - 43 C HN 8.890 - 43 C HA 4.910 - 43 C C 173.480 - 43 C CA 56.850 - 43 C CB 29.210 - 43 C N 123.604 - 44 Y HN 7.500 - 44 Y HA 4.580 - 44 Y C 172.200 - 44 Y CA 58.640 - 44 Y CB 42.450 - 44 Y N 123.494 - 45 A HN 7.210 - 45 A HA 5.060 - 45 A C 173.810 - 45 A CA 50.770 - 45 A CB 22.800 - 45 A N 128.284 - 46 D HN 8.570 - 46 D HA 4.740 - 46 D C 173.980 - 46 D CA 53.320 - 46 D CB 44.410 - 46 D N 118.694 - 47 V HN 8.200 - 47 V HA 4.380 - 47 V C 174.470 - 47 V CA 60.870 - 47 V CB 35.360 - 47 V N 117.704 - 48 Y HN 8.760 - 48 Y HA 5.050 - 48 Y C 177.010 - 48 Y CA 56.160 - 48 Y CB 38.680 - 48 Y N 125.314 - 49 R HN 8.590 - 49 R HA 4.300 - 49 R C 175.450 - 49 R CA 57.970 - 49 R CB 29.170 - 49 R CG 27.270 - 49 R N 118.684 - 50 D HN 8.050 - 50 D HA 4.690 - 50 D C 177.090 - 50 D CA 52.940 - 50 D CB 40.450 - 50 D N 118.664 - 51 G HN 8.150 - 51 G HA2 4.340 - 51 G HA3 3.820 - 51 G C 173.520 - 51 G CA 46.100 - 51 G N 109.394 - 52 T HN 7.780 - 52 T HA 5.630 - 52 T C 174.110 - 52 T CA 59.870 - 52 T CB 72.590 - 52 T N 111.324 - 53 G HN 8.920 - 53 G HA2 3.720 - 53 G HA3 4.440 - 53 G C 171.670 - 53 G CA 45.790 - 53 G N 107.084 - 54 V HN 8.690 - 54 V HA 5.520 - 54 V C 174.070 - 54 V CA 59.530 - 54 V CB 36.170 - 54 V N 117.304 - 55 V HN 8.530 - 55 V HA 4.740 - 55 V C 174.030 - 55 V CA 60.770 - 55 V CB 35.240 - 55 V N 121.414 - 56 E HN 9.010 - 56 E HA 5.080 - 56 E C 175.750 - 56 E CA 54.170 - 56 E CB 31.430 - 56 E CG 36.730 - 56 E N 125.364 - 57 F HN 8.660 - 57 F HA 5.130 - 57 F C 177.470 - 57 F CA 57.800 - 57 F CB 41.680 - 57 F N 121.524 - 58 V HN 8.220 - 58 V HA 3.690 - 58 V C 176.670 - 58 V CA 67.190 - 58 V CB 32.010 - 58 V N 126.454 - 59 R HN 9.590 - 59 R HA 4.860 - 59 R C 177.540 - 59 R CA 54.810 - 59 R CB 32.020 - 59 R CG 26.980 - 59 R N 118.434 - 60 K HN 9.050 - 60 K HA 3.740 - 60 K C 178.640 - 60 K CA 60.270 - 60 K CB 32.110 - 60 K CG 25.040 - 60 K N 128.464 - 61 E HN 9.920 - 61 E HA 4.110 - 61 E C 178.330 - 61 E CA 59.640 - 61 E CB 28.570 - 61 E CG 36.560 - 61 E N 118.834 - 62 D HN 6.870 - 62 D HA 4.450 - 62 D C 176.480 - 62 D CA 56.260 - 62 D CB 39.770 - 62 D N 122.474 - 63 M HN 6.970 - 63 M HA 3.200 - 63 M C 177.010 - 63 M CA 59.020 - 63 M CB 32.840 - 63 M CG 31.200 - 63 M N 121.284 - 64 T HN 8.010 - 64 T HA 3.750 - 64 T C 176.470 - 64 T CA 66.510 - 64 T CB 68.400 - 64 T N 114.864 - 65 Y HN 7.630 - 65 Y HA 4.110 - 65 Y C 176.880 - 65 Y CA 61.380 - 65 Y CB 38.230 - 65 Y N 123.654 - 66 A HN 8.250 - 66 A HA 3.760 - 66 A C 179.420 - 66 A CA 55.710 - 66 A CB 19.080 - 66 A N 121.884 - 67 V HN 7.690 - 67 V HA 3.470 - 67 V C 177.250 - 67 V CA 66.410 - 67 V CB 31.830 - 67 V N 116.394 - 68 R HN 7.620 - 68 R HA 4.160 - 68 R C 178.590 - 68 R CA 58.740 - 68 R CB 30.900 - 68 R CG 27.220 - 68 R N 117.634 - 69 K HN 8.720 - 69 K HA 4.330 - 69 K C 177.820 - 69 K CA 56.370 - 69 K CB 33.430 - 69 K CG 24.360 - 69 K N 116.564 - 70 L HN 8.260 - 70 L HA 4.940 - 70 L C 178.360 - 70 L CA 54.220 - 70 L CB 41.720 - 70 L CG 27.540 - 70 L N 115.994 - 71 D HN 6.980 - 71 D HA 4.500 - 71 D C 176.490 - 71 D CA 56.990 - 71 D CB 42.010 - 71 D N 120.884 - 72 N HN 9.150 - 72 N HA 4.780 - 72 N C 175.080 - 72 N CA 54.410 - 72 N CB 37.560 - 72 N N 124.754 - 73 T HN 7.290 - 73 T HA 4.780 - 73 T C 173.630 - 73 T CA 60.160 - 73 T CB 73.160 - 73 T N 106.164 - 74 K HN 8.460 - 74 K HA 3.800 - 74 K C 174.540 - 74 K CA 56.600 - 74 K CB 32.400 - 74 K CG 25.160 - 74 K N 121.234 - 75 F HN 9.320 - 75 F HA 4.450 - 75 F C 172.700 - 75 F CA 56.110 - 75 F CB 42.980 - 75 F N 133.614 - 76 R HN 8.340 - 76 R HA 4.920 - 76 R C 174.930 - 76 R CA 53.740 - 76 R CB 32.860 - 76 R CG 27.320 - 76 R N 129.474 - 77 S HN 9.170 - 77 S HA 4.400 - 77 S C 176.480 - 77 S CA 56.170 - 77 S CB 66.630 - 77 S N 121.914 - 78 H HN 9.780 - 78 H HA 4.490 - 78 H C 175.420 - 78 H CA 58.700 - 78 H CB 26.930 - 78 H N 119.794 - 79 E HN 7.140 - 79 E HA 4.450 - 79 E C 176.340 - 79 E CA 55.710 - 79 E CB 30.070 - 79 E CG 36.290 - 79 E N 117.774 - 80 G HN 7.930 - 80 G HA2 3.390 - 80 G HA3 4.230 - 80 G C 174.330 - 80 G CA 45.210 - 80 G N 109.074 - 81 E HN 7.170 - 81 E HA 4.450 - 81 E C 176.220 - 81 E CA 56.560 - 81 E CB 31.790 - 81 E CG 37.750 - 81 E N 120.024 - 82 T HN 8.560 - 82 T HA 5.870 - 82 T C 174.400 - 82 T CA 59.510 - 82 T CB 72.050 - 82 T N 115.374 - 83 A HN 8.780 - 83 A HA 4.560 - 83 A C 175.420 - 83 A CA 51.830 - 83 A CB 24.030 - 83 A N 124.224 - 84 Y HN 8.760 - 84 Y HA 5.100 - 84 Y C 176.690 - 84 Y CA 58.660 - 84 Y CB 38.580 - 84 Y N 121.614 - 85 I HN 8.270 - 85 I HA 4.980 - 85 I C 175.820 - 85 I CA 59.660 - 85 I CB 40.760 - 85 I N 116.974 - 86 R HN 8.350 - 86 R HA 5.370 - 86 R C 176.220 - 86 R CA 51.970 - 86 R CB 30.030 - 86 R CG 25.740 - 86 R N 118.424 - 87 V HN 9.130 - 87 V HA 4.750 - 87 V C 173.920 - 87 V CA 61.570 - 87 V CB 35.110 - 87 V N 122.894 - 88 K HN 8.710 - 88 K HA 4.870 - 88 K C 175.200 - 88 K CA 54.450 - 88 K CB 36.710 - 88 K CG 24.580 - 88 K N 124.374 - 89 V HN 8.710 - 89 V HA 4.100 - 89 V C 176.160 - 89 V CA 64.320 - 89 V CB 32.420 - 89 V N 121.814 - 90 D HN 8.320 - 90 D HA 4.800 - 90 D C 176.110 - 90 D CA 54.060 - 90 D CB 42.580 - 90 D N 127.144 - 91 G HN 8.030 - 91 G HA2 4.030 - 91 G HA3 4.270 - 91 G C 171.370 - 91 G CA 44.850 - 91 G N 112.364 - 92 P HA 4.390 - 92 P C 177.240 - 92 P CA 63.250 - 92 P CB 32.110 - 92 P CG 27.490 - 93 R HN 8.490 - 93 R HA 4.380 - 93 R C 176.180 - 93 R CA 55.790 - 93 R CB 31.040 - 93 R CG 27.090 - 93 R N 122.224 - 94 S HN 8.330 - 94 S HA 4.750 - 94 S C 173.200 - 94 S CA 56.520 - 94 S CB 63.450 - 94 S N 119.454 - 95 P HA 4.500 - 95 P C 176.980 - 95 P CA 63.240 - 95 P CB 31.950 - 95 P CG 27.570 - 96 S HN 8.260 - 96 S HA 4.380 - 96 S C 174.530 - 96 S CA 58.430 - 96 S CB 63.660 - 96 S N 115.754 - 97 Y HN 8.040 - 97 Y HA 4.540 - 97 Y C 176.530 - 97 Y CA 58.460 - 97 Y CB 38.660 - 97 Y N 123.334 - 98 G HN 8.310 - 98 G HA2 3.850 - 98 G HA3 3.910 - 98 G C 174.300 - 98 G CA 45.530 - 98 G N 111.404 - 99 R HN 8.080 - 99 R HA 4.400 - 99 R C 176.690 - 99 R CA 56.370 - 99 R CB 30.670 - 99 R CG 26.990 - 99 R N 121.514 - 110 S HA 4.430 - 110 S CA 58.650 - 110 S CB 63.760 - 111 L HN 8.260 - 111 L HA 4.340 - 111 L C 177.340 - 111 L CA 55.370 - 111 L CB 42.200 - 111 L CG 27.040 - 111 L N 124.934 - 112 E HN 8.230 - 112 E HA 4.220 - 112 E C 176.230 - 112 E CA 56.680 - 112 E CB 30.270 - 112 E CG 36.240 - 112 E N 121.854 - 113 H HN 8.290 - 113 H C 174.850 - 113 H CA 55.900 - 113 H N 120.704 - -S2 -3 0.123651143417 P -4 0.147399600438 R -5 0.170145456322 G -6 0.256802589158 R -7 0.361674181957 Y -8 0.537970603949 G -10 0.523569480979 P -11 0.552612834529 S -12 0.661294650995 R -13 0.767133645815 R -14 0.792156369696 S -15 0.7961410699 E -16 0.822950416108 N -17 0.869583405402 R -18 0.910676918901 V -19 0.919219464148 V -20 0.908103717106 V -21 0.869103149875 S -22 0.822552844545 G -23 0.796033933228 L -24 0.773784081908 P -25 0.783368637467 P -26 0.804956288694 S -27 0.855084768721 G -28 0.892839733459 S -29 0.911069503762 W -30 0.910342959314 Q -31 0.901169413211 D -32 0.888199343449 L -33 0.895917930864 K -34 0.900806311656 D -35 0.899373681907 H -36 0.868670523352 M -37 0.846217131535 R -38 0.838393544151 E -39 0.848467626721 A -40 0.85440509507 G -41 0.843457796932 D -42 0.821978966354 V -43 0.828218567707 C -44 0.840399698289 Y -45 0.863567396936 A -46 0.84142384008 D -47 0.827428244249 V -48 0.793384064604 Y -49 0.759925888206 R -50 0.756307710075 D -51 0.77961137124 G -52 0.84481273326 T -53 0.877453857967 G -54 0.902645614213 V -55 0.88618067644 V -56 0.871282870892 E -57 0.858809142544 F -58 0.873551378184 V -59 0.891856927691 R -60 0.905313289297 K -61 0.908576385989 E -62 0.910748617496 D -63 0.911742090577 M -64 0.907545012646 T -65 0.897709603392 Y -66 0.890378685787 A -67 0.873478589899 V -68 0.856538118186 R -69 0.844330341323 K -70 0.845042792997 L -71 0.853433307506 D -72 0.839460397409 N -73 0.846712319374 T -74 0.853030356905 K -75 0.883215994845 F -76 0.885823749132 R -77 0.867679486042 S -78 0.824943008728 H -79 0.741932079262 E -80 0.733463216952 G -81 0.754308481572 E -82 0.83579373285 T -83 0.852049682131 A -84 0.86490005414 Y -85 0.877071174808 I -86 0.89656788061 R -87 0.879048368602 V -88 0.836369118115 K -89 0.773708333147 V -90 0.716109424367 D -91 0.609524672921 G -92 0.48888150776 P -93 0.408028287153 R -94 0.363426070396 S -95 0.26704497093 P -96 0.187390664808 S -97 0.133379998968 Y -98 0.143587563729 G -99 0.158354121739 R -110 0.143165810982 S -111 0.20500490641 L -112 0.308320886351 E -113 0.394380942886 H - -pH -6.00 diff --git a/train_model/shifts/7359.tab b/train_model/shifts/7359.tab deleted file mode 100644 index 094e1b7..0000000 --- a/train_model/shifts/7359.tab +++ /dev/null @@ -1,1102 +0,0 @@ -REMARK 1 A CA 52.672 68.493 37.350 -REMARK 1 A CB 18.620 68.493 37.350 -REMARK 2 Q HN 7.965 69.253 37.350 -REMARK 2 Q HA 3.983 69.253 37.350 -REMARK 2 Q CA 55.587 69.253 37.350 -REMARK 2 Q CB 28.938 69.253 37.350 -REMARK 2 Q CG 30.872 69.253 37.350 -REMARK 2 Q N 118.113 69.253 37.350 -REMARK 3 F HN 7.231 64.573 37.350 -REMARK 3 F HA 4.615 64.573 37.350 -REMARK 3 F CA 55.542 64.573 37.350 -REMARK 3 F CB 39.951 64.573 37.350 -REMARK 3 F N 119.667 64.573 37.350 -REMARK 4 K HN 11.592 62.457 37.350 -REMARK 4 K HA 4.844 62.457 37.350 -REMARK 4 K CA 55.265 62.457 37.350 -REMARK 4 K CB 35.783 62.457 37.350 -REMARK 4 K CG 22.191 62.457 37.350 -REMARK 4 K N 127.256 62.457 37.350 -REMARK 5 E HN 9.033 62.547 37.350 -REMARK 5 E HA 2.727 62.547 37.350 -REMARK 5 E CA 57.231 62.547 37.350 -REMARK 5 E CB 28.972 62.547 37.350 -REMARK 5 E CG 33.795 62.547 37.350 -REMARK 5 E N 129.515 62.547 37.350 -REMARK 6 G HN 8.963 65.820 37.350 -REMARK 6 G HA2 4.609 65.820 37.350 -REMARK 6 G HA3 3.773 65.820 37.350 -REMARK 6 G CA 45.261 65.820 37.350 -REMARK 6 G N 116.522 65.820 37.350 -REMARK 7 E HN 7.596 63.640 37.350 -REMARK 7 E HA 4.318 63.640 37.350 -REMARK 7 E CA 57.133 63.640 37.350 -REMARK 7 E CB 31.198 63.640 37.350 -REMARK 7 E CG 32.480 63.640 37.350 -REMARK 7 E N 120.649 63.640 37.350 -REMARK 8 H HN 8.610 60.660 37.350 -REMARK 8 H HA 4.946 60.660 37.350 -REMARK 8 H CA 58.910 60.660 37.350 -REMARK 8 H CB 32.971 60.660 37.350 -REMARK 8 H N 114.865 60.660 37.350 -REMARK 162 Q HN 9.049 69.383 37.350 -REMARK 162 Q HA 4.342 69.383 37.350 -REMARK 162 Q CA 57.001 69.383 37.350 -REMARK 162 Q CB 27.739 69.383 37.350 -REMARK 162 Q CG 31.349 69.383 37.350 -REMARK 162 Q N 118.792 69.383 37.350 -REMARK 163 S HN 8.160 72.917 37.350 -REMARK 163 S HA 4.418 72.917 37.350 -REMARK 163 S CA 59.209 72.917 37.350 -REMARK 163 S CB 63.276 72.917 37.350 -REMARK 163 S N 114.874 72.917 37.350 -REMARK 165 K HN 9.182 63.067 37.350 -REMARK 165 K HA 4.297 63.067 37.350 -REMARK 165 K CA 56.708 63.067 37.350 -REMARK 165 K CB 32.159 63.067 37.350 -REMARK 165 K CG 22.407 63.067 37.350 -REMARK 165 K N 121.752 63.067 37.350 -REMARK 166 S HN 7.777 62.050 37.350 -REMARK 166 S HA 4.684 62.050 37.350 -REMARK 166 S CA 56.087 62.050 37.350 -REMARK 166 S CB 65.401 62.050 37.350 -REMARK 166 S N 111.097 62.050 37.350 -REMARK 180 L HN 7.262 63.177 37.350 -REMARK 180 L HA 4.154 63.177 37.350 -REMARK 180 L CA 54.983 63.177 37.350 -REMARK 180 L CB 40.901 63.177 37.350 -REMARK 180 L CG 23.338 63.177 37.350 -REMARK 180 L N 124.672 63.177 37.350 -REMARK 181 K HN 7.889 66.583 37.350 -REMARK 181 K HA 4.344 66.583 37.350 -REMARK 181 K CA 56.734 66.583 37.350 -REMARK 181 K CB 33.801 66.583 37.350 -REMARK 181 K CG 22.101 66.583 37.350 -REMARK 181 K N 127.311 66.583 37.350 - -DATA SEQUENCE AQFKEGEHYQ VLKTPASSSP VVSEFFSFYC PHCNTFEPII AQLKQQLPEG -DATA SEQUENCE AKFQKNHVSF MGGNMGQAMS KAYATMIALE VEDKMVPVMF NRIHTLRKPP -DATA SEQUENCE KDEQELRQIF LDEGIDAAKF DAAYNGFAVD SMVRRFDKQF QDSGLTGVPA -DATA SEQUENCE VVVNNRYLVQ GQSAKSLDEY FDLVNYLLTL K - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 9 Y HN 7.397 - 9 Y HA 5.595 - 9 Y CA 55.593 - 9 Y CB 40.104 - 9 Y N 110.629 - 10 Q HN 9.342 - 10 Q HA 5.009 - 10 Q CA 53.550 - 10 Q CB 32.203 - 10 Q CG 33.053 - 10 Q N 119.632 - 11 V HN 9.384 - 11 V HA 4.606 - 11 V CA 62.830 - 11 V CB 31.866 - 11 V N 125.720 - 12 L HN 9.377 - 12 L HA 4.587 - 12 L CA 53.793 - 12 L CB 42.624 - 12 L CG 26.563 - 12 L N 128.988 - 13 K HN 8.445 - 13 K HA 4.358 - 13 K CA 56.132 - 13 K CB 31.425 - 13 K CG 24.562 - 13 K N 117.600 - 14 T HN 7.556 - 14 T HA 4.434 - 14 T CA 58.535 - 14 T CB 68.367 - 14 T N 111.976 - 15 P HA 4.451 - 15 P CA 62.131 - 15 P CB 31.879 - 15 P CG 27.209 - 16 A HN 8.449 - 16 A HA 4.597 - 16 A CA 51.535 - 16 A CB 19.092 - 16 A N 122.241 - 17 S HN 7.840 - 17 S HA 4.357 - 17 S CA 57.856 - 17 S CB 63.977 - 17 S N 115.025 - 18 S HN 8.579 - 18 S CA 59.426 - 18 S CB 63.430 - 18 S N 122.297 - 19 S HN 7.730 - 19 S HA 4.918 - 19 S CA 56.120 - 19 S CB 63.607 - 19 S N 116.122 - 20 P HA 5.055 - 20 P CA 63.210 - 20 P CB 31.844 - 20 P CG 27.446 - 21 V HN 9.134 - 21 V HA 5.201 - 21 V CA 59.794 - 21 V CB 35.241 - 21 V N 125.065 - 22 V HN 8.989 - 22 V HA 4.645 - 22 V CA 61.510 - 22 V CB 33.926 - 22 V N 126.828 - 23 S HN 9.436 - 23 S HA 5.440 - 23 S CA 55.527 - 23 S CB 64.844 - 23 S N 121.317 - 24 E HN 8.532 - 24 E CA 52.866 - 24 E CB 30.767 - 24 E N 121.988 - 25 F HN 9.839 - 25 F HA 5.504 - 25 F CA 57.211 - 25 F CB 40.286 - 25 F N 129.056 - 26 F HN 9.081 - 26 F HA 5.248 - 26 F CA 54.693 - 26 F CB 44.055 - 26 F N 122.782 - 27 S HN 7.608 - 27 S HA 3.369 - 27 S CA 55.036 - 27 S CB 64.756 - 27 S N 112.270 - 28 F HN 11.190 - 28 F HA 4.369 - 28 F CA 61.801 - 28 F CB 38.314 - 28 F N 130.587 - 29 Y HN 8.468 - 29 Y HA 4.241 - 29 Y CA 61.178 - 29 Y CB 38.463 - 29 Y N 113.838 - 30 C HN 7.735 - 30 C HA 4.994 - 30 C CA 57.007 - 30 C N 125.341 - 31 P CA 64.213 - 31 P CB 32.115 - 32 H HN 9.581 - 32 H HA 4.575 - 32 H CA 58.571 - 32 H CB 29.890 - 32 H N 126.707 - 33 C HN 10.519 - 33 C HA 4.134 - 33 C CA 65.132 - 33 C CB 28.935 - 33 C N 129.359 - 34 N HN 7.853 - 34 N HA 3.144 - 34 N CA 56.765 - 34 N CB 38.263 - 34 N N 118.289 - 35 T HN 7.934 - 35 T HA 3.910 - 35 T CA 64.933 - 35 T CB 71.050 - 35 T N 113.496 - 36 F HN 7.927 - 36 F HA 4.295 - 36 F CA 57.467 - 36 F CB 40.657 - 36 F N 120.282 - 37 E HN 7.243 - 37 E CA 60.489 - 37 E N 119.969 - 38 P HA 4.345 - 38 P CA 65.518 - 38 P CB 30.941 - 38 P CG 28.064 - 39 I HN 7.209 - 39 I HA 3.659 - 39 I CA 64.180 - 39 I CB 35.813 - 39 I N 118.293 - 40 I HN 7.444 - 40 I HA 3.532 - 40 I CA 60.918 - 40 I CB 34.815 - 40 I N 121.403 - 41 A HN 8.206 - 41 A HA 3.828 - 41 A CA 55.204 - 41 A CB 17.698 - 41 A N 121.152 - 42 Q HN 7.249 - 42 Q HA 3.994 - 42 Q CA 58.738 - 42 Q CB 29.376 - 42 Q CG 34.440 - 42 Q N 116.414 - 43 L HN 8.735 - 43 L HA 3.462 - 43 L CA 58.141 - 43 L CB 41.906 - 43 L CG 26.955 - 43 L N 122.553 - 44 K HN 8.229 - 44 K HA 3.514 - 44 K CA 59.685 - 44 K CB 31.965 - 44 K CG 24.706 - 44 K N 116.235 - 45 Q HN 7.182 - 45 Q HA 4.174 - 45 Q CA 57.065 - 45 Q CB 28.667 - 45 Q CG 33.662 - 45 Q N 115.165 - 46 Q HN 7.551 - 46 Q HA 4.484 - 46 Q CA 54.236 - 46 Q CB 28.759 - 46 Q CG 32.194 - 46 Q N 114.993 - 47 L HN 7.067 - 47 L HA 4.394 - 47 L CA 53.220 - 47 L CB 40.969 - 47 L CG 25.621 - 47 L N 121.063 - 48 P HA 4.469 - 48 P CA 62.337 - 48 P CB 32.087 - 48 P CG 27.091 - 49 E HN 8.579 - 49 E HA 4.075 - 49 E CA 58.343 - 49 E CB 29.283 - 49 E CG 35.898 - 49 E N 121.850 - 50 G HN 8.776 - 50 G HA2 4.390 - 50 G HA3 3.898 - 50 G CA 45.189 - 50 G N 112.196 - 51 A HN 7.805 - 51 A HA 4.648 - 51 A CA 51.254 - 51 A CB 19.971 - 51 A N 122.083 - 52 K HN 7.857 - 52 K HA 4.664 - 52 K CA 55.072 - 52 K CB 34.815 - 52 K CG 24.895 - 52 K N 121.691 - 53 F HN 8.719 - 53 F HA 5.615 - 53 F CA 56.371 - 53 F CB 41.645 - 53 F N 122.535 - 54 Q HN 8.523 - 54 Q HA 4.449 - 54 Q CA 54.095 - 54 Q CB 31.709 - 54 Q CG 33.301 - 54 Q N 127.891 - 55 K HN 8.549 - 55 K CA 55.097 - 55 K N 126.837 - 57 H HN 11.389 - 57 H HA 3.980 - 57 H CA 56.592 - 57 H CB 30.068 - 57 H N 112.645 - 58 V HN 7.340 - 58 V HA 4.834 - 58 V CA 59.097 - 58 V CB 32.692 - 58 V N 117.412 - 59 S HN 9.899 - 59 S CA 59.543 - 59 S CB 63.215 - 59 S N 117.794 - 60 F HN 6.942 - 60 F HA 4.478 - 60 F CA 59.040 - 60 F CB 37.660 - 60 F N 115.292 - 61 M HN 6.705 - 61 M CA 54.960 - 61 M CB 34.247 - 61 M N 118.978 - 62 G HN 8.561 - 62 G HA2 3.482 - 62 G HA3 2.834 - 62 G CA 43.714 - 62 G N 108.277 - 63 G HN 8.583 - 63 G HA2 4.118 - 63 G HA3 3.929 - 63 G CA 46.206 - 63 G N 111.541 - 64 N HA 4.624 - 64 N CA 55.406 - 64 N CB 37.393 - 65 M HN 7.816 - 65 M HA 5.025 - 65 M CA 53.883 - 65 M CB 31.387 - 65 M CG 32.445 - 65 M N 117.999 - 66 G HN 7.907 - 66 G HA2 4.538 - 66 G HA3 4.166 - 66 G CA 49.709 - 66 G N 110.014 - 67 Q HN 8.463 - 67 Q HA 4.267 - 67 Q CA 59.257 - 67 Q CB 27.995 - 67 Q CG 34.299 - 67 Q N 120.406 - 68 A HN 8.054 - 68 A HA 4.252 - 68 A CA 54.999 - 68 A CB 18.216 - 68 A N 122.898 - 69 M HN 8.979 - 69 M HA 4.621 - 69 M CA 56.094 - 69 M CB 30.371 - 69 M CG 33.210 - 69 M N 118.959 - 70 S HN 8.586 - 70 S HA 4.456 - 70 S CA 62.294 - 70 S CB 63.017 - 70 S N 118.456 - 71 K HN 8.767 - 71 K HA 3.775 - 71 K CA 60.207 - 71 K CB 32.059 - 71 K CG 26.873 - 71 K N 122.824 - 72 A HN 9.534 - 72 A HA 4.247 - 72 A CA 55.676 - 72 A CB 18.275 - 72 A N 125.965 - 73 Y HN 8.732 - 73 Y HA 4.913 - 73 Y CA 61.878 - 73 Y CB 38.014 - 73 Y N 119.958 - 74 A HN 8.779 - 74 A HA 4.093 - 74 A CA 55.143 - 74 A CB 20.102 - 74 A N 120.161 - 75 T HN 8.668 - 75 T HA 3.583 - 75 T CA 68.096 - 75 T CB 67.103 - 75 T N 117.204 - 76 M HN 8.353 - 76 M HA 4.006 - 76 M CA 59.992 - 76 M CB 31.173 - 76 M CG 33.732 - 76 M N 121.394 - 77 I HN 7.412 - 77 I HA 3.829 - 77 I CA 64.447 - 77 I CB 37.432 - 77 I N 117.573 - 78 A HN 8.597 - 78 A HA 4.120 - 78 A CA 55.147 - 78 A CB 17.874 - 78 A N 124.270 - 79 L HN 8.316 - 79 L HA 4.404 - 79 L CA 54.455 - 79 L CB 42.803 - 79 L CG 26.160 - 79 L N 113.884 - 80 E HN 8.099 - 80 E HA 4.372 - 80 E CA 57.406 - 80 E CB 26.657 - 80 E CG 36.884 - 80 E N 116.754 - 81 V HN 8.518 - 81 V HA 5.189 - 81 V CA 59.428 - 81 V CB 32.079 - 81 V N 108.084 - 82 E HN 8.883 - 82 E HA 3.890 - 82 E CA 61.457 - 82 E CB 29.978 - 82 E CG 36.876 - 82 E N 125.615 - 83 D HN 8.289 - 83 D HA 4.220 - 83 D CA 57.045 - 83 D CB 39.587 - 83 D N 116.500 - 84 K HN 7.515 - 84 K HA 4.406 - 84 K CA 57.273 - 84 K CB 33.854 - 84 K CG 24.472 - 84 K N 116.733 - 85 M HN 8.561 - 85 M HA 4.724 - 85 M CA 54.756 - 85 M CB 29.770 - 85 M N 113.260 - 86 V HN 8.840 - 86 V HA 4.241 - 86 V CA 68.647 - 86 V CB 29.433 - 86 V N 122.227 - 87 P HA 4.750 - 87 P CA 65.678 - 87 P CB 30.585 - 88 V HN 6.754 - 88 V HA 3.735 - 88 V CA 65.946 - 88 V CB 31.994 - 88 V N 116.924 - 89 M HN 8.338 - 89 M HA 4.174 - 89 M CA 56.848 - 89 M CB 29.874 - 89 M CG 31.703 - 89 M N 121.247 - 90 F HN 8.402 - 90 F HA 4.632 - 90 F CA 63.715 - 90 F CB 38.644 - 90 F N 117.036 - 91 N HN 8.572 - 91 N HA 4.643 - 91 N CA 56.787 - 91 N CB 39.196 - 91 N N 116.975 - 92 R HN 8.732 - 92 R HA 3.884 - 92 R CA 58.321 - 92 R CB 29.457 - 92 R N 121.933 - 93 I HN 7.459 - 93 I HA 3.264 - 93 I CA 65.239 - 93 I CB 39.868 - 93 I N 114.698 - 94 H HN 8.451 - 94 H CA 59.062 - 94 H CB 32.270 - 94 H N 115.344 - 95 T HN 8.182 - 95 T HA 4.491 - 95 T CA 65.151 - 95 T CB 68.079 - 95 T N 117.197 - 96 L HN 8.378 - 96 L HA 4.230 - 96 L CA 55.714 - 96 L CB 40.899 - 96 L CG 26.685 - 96 L N 118.270 - 97 R HN 6.647 - 97 R HA 4.041 - 97 R CA 56.167 - 97 R CB 26.340 - 97 R CG 27.154 - 97 R N 109.763 - 98 K HN 8.233 - 98 K HA 4.840 - 98 K CA 53.094 - 98 K CB 33.495 - 98 K N 117.491 - 99 P HA 4.228 - 99 P CA 61.356 - 99 P CB 30.152 - 99 P CG 27.154 - 100 P HA 4.593 - 100 P CA 61.817 - 100 P CB 30.435 - 100 P CG 27.744 - 101 K HN 9.356 - 101 K HA 4.212 - 101 K CA 57.451 - 101 K CB 33.012 - 101 K CG 24.394 - 101 K N 123.402 - 102 D HN 7.608 - 102 D HA 5.014 - 102 D CA 52.798 - 102 D CB 41.986 - 102 D N 113.742 - 103 E HN 9.015 - 103 E HA 3.923 - 103 E CA 60.542 - 103 E CB 29.913 - 103 E CG 38.728 - 103 E N 117.262 - 104 Q HN 8.380 - 104 Q HA 4.105 - 104 Q CA 59.384 - 104 Q CB 27.461 - 104 Q CG 33.954 - 104 Q N 122.714 - 105 E HN 8.898 - 105 E HA 4.030 - 105 E CA 59.522 - 105 E CB 30.045 - 105 E CG 36.886 - 105 E N 122.618 - 106 L HN 7.833 - 106 L HA 3.895 - 106 L CA 58.237 - 106 L CB 43.038 - 106 L CG 26.988 - 106 L N 119.771 - 107 R HN 7.681 - 107 R HA 3.034 - 107 R CA 58.260 - 107 R CB 29.782 - 107 R CG 26.716 - 107 R N 119.004 - 108 Q HN 7.916 - 108 Q HA 3.561 - 108 Q CA 58.208 - 108 Q CB 27.958 - 108 Q CG 33.032 - 108 Q N 119.367 - 109 I HN 7.653 - 109 I HA 3.601 - 109 I CA 65.433 - 109 I CB 37.549 - 109 I N 118.053 - 110 F HN 7.242 - 110 F HA 3.993 - 110 F CA 60.798 - 110 F CB 38.041 - 110 F N 115.423 - 111 L HN 7.908 - 111 L HA 4.323 - 111 L CA 58.032 - 111 L CB 39.579 - 111 L CG 27.241 - 111 L N 121.325 - 112 D HN 9.090 - 112 D HA 4.452 - 112 D CA 56.749 - 112 D CB 39.832 - 112 D N 121.233 - 113 E HN 7.339 - 113 E HA 4.443 - 113 E CA 54.903 - 113 E CB 29.137 - 113 E CG 35.712 - 113 E N 117.110 - 114 G HN 8.052 - 114 G HA2 4.417 - 114 G HA3 3.899 - 114 G CA 45.649 - 114 G N 106.526 - 115 I HN 7.496 - 115 I HA 4.108 - 115 I CA 60.380 - 115 I CB 36.744 - 115 I N 122.791 - 116 D HN 8.506 - 116 D HA 4.427 - 116 D CA 54.971 - 116 D CB 42.930 - 116 D N 127.809 - 117 A HN 8.776 - 117 A HA 3.873 - 117 A CA 55.790 - 117 A CB 18.865 - 117 A N 129.844 - 118 A HN 8.217 - 118 A HA 4.272 - 118 A CA 54.999 - 118 A CB 17.802 - 118 A N 118.081 - 119 K HN 8.048 - 119 K HA 4.111 - 119 K CA 58.854 - 119 K CB 32.279 - 119 K CG 25.389 - 119 K N 118.704 - 120 F HN 8.616 - 120 F HA 3.717 - 120 F CA 63.017 - 120 F CB 38.665 - 120 F N 120.201 - 121 D HN 9.137 - 121 D HA 4.236 - 121 D CA 57.743 - 121 D CB 39.650 - 121 D N 119.738 - 122 A HN 7.740 - 122 A HA 4.146 - 122 A CA 54.278 - 122 A CB 18.187 - 122 A N 119.988 - 123 A HN 7.536 - 123 A HA 4.195 - 123 A CA 54.090 - 123 A CB 18.905 - 123 A N 118.934 - 124 Y HN 9.092 - 124 Y HA 3.767 - 124 Y CA 61.530 - 124 Y CB 38.883 - 124 Y N 120.204 - 125 N HN 7.003 - 125 N HA 4.807 - 125 N CA 52.790 - 125 N CB 39.478 - 125 N N 109.704 - 126 G HN 7.640 - 126 G HA2 4.261 - 126 G HA3 4.182 - 126 G CA 45.008 - 126 G N 107.711 - 127 F HN 8.416 - 127 F HA 4.344 - 127 F CA 60.348 - 127 F CB 39.358 - 127 F N 119.056 - 128 A HN 8.489 - 128 A HA 3.994 - 128 A CA 55.625 - 128 A CB 17.059 - 128 A N 124.793 - 129 V HN 8.504 - 129 V HA 3.547 - 129 V CA 66.829 - 129 V CB 31.533 - 129 V N 120.674 - 130 D HN 7.251 - 130 D HA 4.153 - 130 D CA 57.940 - 130 D CB 42.112 - 130 D N 119.498 - 131 S HN 8.279 - 131 S HA 3.965 - 131 S CA 61.462 - 131 S CB 62.540 - 131 S N 112.070 - 132 M HN 8.000 - 132 M HA 3.641 - 132 M CA 59.611 - 132 M CB 34.198 - 132 M CG 32.527 - 132 M N 122.586 - 133 V HN 7.919 - 133 V HA 3.584 - 133 V CA 66.332 - 133 V CB 31.056 - 133 V N 116.900 - 134 R HN 7.690 - 134 R HA 4.195 - 134 R CA 59.314 - 134 R CB 29.712 - 134 R CG 28.216 - 134 R N 117.242 - 135 R HN 7.701 - 135 R HA 4.191 - 135 R CA 59.442 - 135 R CB 29.513 - 135 R CG 27.158 - 135 R N 120.032 - 136 F HN 8.801 - 136 F HA 4.810 - 136 F CA 57.767 - 136 F CB 38.615 - 136 F N 120.525 - 137 D HN 8.042 - 137 D HA 4.862 - 137 D CA 57.660 - 137 D CB 40.629 - 137 D N 116.269 - 138 K HN 8.604 - 138 K HA 4.220 - 138 K CA 59.418 - 138 K CB 32.467 - 138 K CG 24.553 - 138 K N 122.499 - 139 Q HN 8.916 - 139 Q HA 4.238 - 139 Q CA 59.327 - 139 Q CB 28.743 - 139 Q CG 35.012 - 139 Q N 117.352 - 140 F HN 8.040 - 140 F HA 3.483 - 140 F CA 61.638 - 140 F CB 39.365 - 140 F N 120.678 - 141 Q HN 8.545 - 141 Q HA 4.012 - 141 Q CA 58.966 - 141 Q CB 28.509 - 141 Q CG 33.976 - 141 Q N 119.394 - 142 D HN 9.465 - 142 D HA 4.380 - 142 D CA 57.083 - 142 D CB 39.741 - 142 D N 121.283 - 143 S HN 7.490 - 143 S HA 4.195 - 143 S CA 60.514 - 143 S CB 63.663 - 143 S N 112.139 - 144 G HN 7.556 - 144 G HA2 4.017 - 144 G HA3 3.832 - 144 G CA 45.765 - 144 G N 107.701 - 145 L HN 6.840 - 145 L HA 3.992 - 145 L CA 54.531 - 145 L CB 42.101 - 145 L CG 26.660 - 145 L N 118.849 - 146 T HN 8.326 - 146 T HA 4.362 - 146 T CA 61.144 - 146 T CB 69.909 - 146 T N 106.183 - 147 G HN 7.567 - 147 G HA2 4.629 - 147 G HA3 4.236 - 147 G CA 45.137 - 147 G N 108.728 - 148 V HN 8.261 - 148 V HA 4.576 - 148 V CA 57.817 - 148 V CB 34.089 - 148 V N 108.606 - 149 P HA 5.158 - 149 P CA 61.804 - 149 P CB 35.065 - 150 A HN 8.513 - 150 A HA 4.916 - 150 A CA 51.655 - 150 A CB 23.285 - 150 A N 123.473 - 151 V HN 9.454 - 151 V HA 5.233 - 151 V CA 61.956 - 151 V CB 33.107 - 151 V N 125.774 - 152 V HN 9.412 - 152 V HA 5.192 - 152 V CA 59.984 - 152 V CB 34.874 - 152 V N 127.187 - 153 V HN 10.141 - 153 V HA 4.846 - 153 V CA 61.521 - 153 V CB 33.647 - 153 V N 130.198 - 154 N HN 10.449 - 154 N HA 4.851 - 154 N CA 54.418 - 154 N CB 35.775 - 154 N N 128.306 - 155 N HN 9.374 - 155 N HA 4.134 - 155 N CA 55.472 - 155 N CB 39.525 - 155 N N 113.155 - 156 R HN 7.582 - 156 R HA 4.372 - 156 R CA 56.171 - 156 R CB 34.039 - 156 R CG 26.637 - 156 R N 117.568 - 157 Y HN 8.401 - 157 Y HA 5.516 - 157 Y CA 56.227 - 157 Y CB 40.194 - 157 Y N 117.911 - 158 L HN 9.542 - 158 L HA 4.953 - 158 L CA 54.352 - 158 L CB 44.146 - 158 L CG 27.183 - 158 L N 127.956 - 159 V HN 9.028 - 159 V HA 3.782 - 159 V CA 64.358 - 159 V CB 32.430 - 159 V N 129.011 - 160 Q HN 8.415 - 160 Q HA 4.863 - 160 Q CA 54.587 - 160 Q CB 27.477 - 160 Q CG 33.315 - 160 Q N 128.073 - 161 G HN 8.537 - 161 G HA2 4.286 - 161 G HA3 4.072 - 161 G CA 47.684 - 161 G N 112.587 - 167 L HN 8.922 - 167 L HA 3.871 - 167 L CA 57.627 - 167 L CB 40.735 - 167 L CG 26.475 - 167 L N 123.661 - 168 D HN 8.056 - 168 D HA 4.274 - 168 D CA 57.344 - 168 D CB 40.034 - 168 D N 115.615 - 169 E HN 7.746 - 169 E HA 4.248 - 169 E CA 59.275 - 169 E CB 30.261 - 169 E CG 37.495 - 169 E N 119.385 - 170 Y HN 7.953 - 170 Y HA 3.870 - 170 Y CA 62.336 - 170 Y CB 38.124 - 170 Y N 121.391 - 171 F HN 8.427 - 171 F HA 4.332 - 171 F CA 58.477 - 171 F CB 36.412 - 171 F N 117.039 - 172 D HN 8.342 - 172 D HA 4.513 - 172 D CA 57.510 - 172 D CB 40.076 - 172 D N 120.487 - 173 L HN 8.327 - 173 L HA 3.090 - 173 L CA 57.758 - 173 L CB 40.272 - 173 L N 124.189 - 174 V HN 7.957 - 174 V HA 3.204 - 174 V CA 67.740 - 174 V CB 30.835 - 174 V N 119.598 - 175 N HN 8.356 - 175 N HA 4.360 - 175 N CA 56.500 - 175 N CB 38.013 - 175 N N 116.379 - 176 Y HN 8.419 - 176 Y HA 4.331 - 176 Y CA 60.350 - 176 Y CB 38.045 - 176 Y N 121.674 - 177 L HN 8.310 - 177 L HA 3.241 - 177 L CA 57.090 - 177 L CB 41.183 - 177 L CG 25.599 - 177 L N 121.575 - 178 L HN 7.867 - 178 L HA 3.897 - 178 L CA 57.069 - 178 L CB 42.802 - 178 L CG 26.470 - 178 L N 117.139 - 179 T HN 7.612 - 179 T HA 4.256 - 179 T CA 61.748 - 179 T CB 69.578 - 179 T N 107.762 - -S2 -9 0.92770419153 Y -10 0.908792678228 Q -11 0.852668693622 V -12 0.78751498934 L -13 0.723511307402 K -14 0.707755576587 T -15 0.696941631042 P -16 0.710155718004 A -17 0.699499819096 S -18 0.726072670672 S -19 0.776489033861 S -20 0.84795457936 P -21 0.900862990499 V -22 0.912044864148 V -23 0.921276624473 S -24 0.921164941737 E -25 0.925368612055 F -26 0.926726469843 F -27 0.926548394253 S -28 0.913965978137 F -29 0.882236134381 Y -30 0.856022798645 C -31 0.863717419675 P -32 0.898979491939 H -33 0.935237519661 C -34 0.932094989594 N -35 0.910078317551 T -36 0.881389035765 F -37 0.876634990685 E -38 0.868029042698 P -39 0.879534816556 I -40 0.876459218967 I -41 0.890927609942 A -42 0.896587681686 Q -43 0.901995026598 L -44 0.893523976306 K -45 0.846537300688 Q -46 0.794724129847 Q -47 0.750095730139 L -48 0.738678517708 P -49 0.74863351873 E -50 0.764066102053 G -51 0.802624578235 A -52 0.833639347694 K -53 0.869549435777 F -54 0.870525154045 Q -55 0.87861153314 K -57 0.90217035469 H -58 0.896456384734 V -59 0.874891593044 S -60 0.866289232957 F -61 0.855389104675 M -62 0.851310235972 G -63 0.833472350861 G -64 0.846952456491 N -65 0.864008775233 M -66 0.881835443245 G -67 0.838618125439 Q -68 0.804499959114 A -69 0.795266336553 M -70 0.828976629621 S -71 0.864426252539 K -72 0.875153567297 A -73 0.892063743495 Y -74 0.905561530636 A -75 0.926010719944 T -76 0.913961774853 M -77 0.886672711664 I -78 0.844448575117 A -79 0.843100537107 L -80 0.865309781219 E -81 0.912116087093 V -82 0.915932500929 E -83 0.892667155822 D -84 0.874100767411 K -85 0.876239833153 M -86 0.897026667274 V -87 0.891369375254 P -88 0.885599683821 V -89 0.871593007685 M -90 0.875979286977 F -91 0.878854772688 N -92 0.893642836874 R -93 0.909420754508 I -94 0.901919516489 H -95 0.873837222003 T -96 0.841151712353 L -97 0.82832967989 R -98 0.819823295698 K -99 0.794982620245 P -100 0.77559112123 P -101 0.783851078683 K -102 0.824808156198 D -103 0.866434515295 E -104 0.88104492908 Q -105 0.891277382338 E -106 0.897236052041 L -107 0.910468336664 R -108 0.914224830404 Q -109 0.913829375896 I -110 0.907829842796 F -111 0.884806856168 L -112 0.85294267666 D -113 0.797062519529 E -114 0.780182670975 G -115 0.792968168014 I -116 0.839604106334 D -117 0.857295580755 A -118 0.866900042087 A -119 0.88054656788 K -120 0.903782097357 F -121 0.891129165281 D -122 0.866654272637 A -123 0.849465478743 A -124 0.847503239177 Y -125 0.83376710026 N -126 0.821694510079 G -127 0.832965845007 F -128 0.872792475315 A -129 0.910080473176 V -130 0.925905204287 D -131 0.922926934213 S -132 0.918782717989 M -133 0.905256253708 V -134 0.874054151295 R -135 0.854755563429 R -136 0.837404517583 F -137 0.85259181101 D -138 0.863528429037 K -139 0.885331138707 Q -140 0.899263250262 F -141 0.895981038666 Q -142 0.871596619272 D -143 0.820496317967 S -144 0.763681815343 G -145 0.746134823403 L -146 0.7662924963 T -147 0.824436955357 G -148 0.869211322414 V -149 0.89525092313 P -150 0.907916971932 A -151 0.91662422299 V -152 0.918005869801 V -153 0.908422546263 V -154 0.881353415742 N -155 0.872104878223 N -156 0.866713439292 R -157 0.883240819671 Y -158 0.881492438189 L -159 0.877198362014 V -160 0.861525169947 Q -161 0.851702559554 G -167 0.879634146652 L -168 0.89176617177 D -169 0.879804712823 E -170 0.878395273257 Y -171 0.875276806547 F -172 0.89833591294 D -173 0.914765045565 L -174 0.916964381492 V -175 0.899951479691 N -176 0.877158099468 Y -177 0.859583512346 L -178 0.822106601891 L -179 0.804996762843 T - -pH -6.80 diff --git a/train_model/shifts/A001_bmr4032.tab b/train_model/shifts/A001_bmr4032.tab deleted file mode 100644 index afd6f72..0000000 --- a/train_model/shifts/A001_bmr4032.tab +++ /dev/null @@ -1,861 +0,0 @@ -DATA SEQUENCE KETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVASKNGQTNSYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 K HA 4.000 -1 K C 172.080 -1 K CA 55.820 -1 K CB 33.220 -2 E H 8.790 -2 E HA 4.530 -2 E C 176.680 -2 E CA 56.020 -2 E CB 31.820 -2 E N 125.770 -3 T H 8.550 -3 T HA 4.410 -3 T C 174.680 -3 T CA 61.620 -3 T CB 71.020 -3 T N 118.370 -4 A H 9.030 -4 A HA 4.200 -4 A C 181.380 -4 A CA 55.720 -4 A CB 18.120 -4 A N 123.970 -5 A H 8.880 -5 A HA 4.300 -5 A C 180.280 -5 A CA 55.520 -5 A CB 18.820 -5 A N 121.470 -6 A H 8.010 -6 A HA 4.210 -6 A C 180.980 -6 A CA 55.220 -6 A CB 18.620 -6 A N 122.370 -7 K H 8.780 -7 K HA 4.090 -7 K C 178.080 -7 K CA 60.420 -7 K CB 32.120 -7 K N 122.470 -8 F H 8.000 -8 F HA 4.490 -8 F C 177.580 -8 F CA 62.020 -8 F CB 39.020 -8 F N 119.770 -9 E H 7.910 -9 E HA 3.740 -9 E C 179.080 -9 E CA 60.520 -9 E CB 29.320 -9 E N 119.370 -10 R H 8.350 -10 R HA 4.250 -10 R C 178.280 -10 R CA 59.420 -10 R CB 30.320 -10 R N 120.670 -11 Q H 8.630 -11 Q HA 3.820 -11 Q C 175.580 -11 Q CA 59.020 -11 Q CB 29.720 -11 Q N 111.570 -12 H H 7.910 -12 H HA 4.970 -12 H C 174.680 -12 H CA 54.920 -12 H CB 30.220 -12 H N 104.870 -13 M H 8.110 -13 M HA 5.480 -13 M C 176.780 -13 M CA 53.220 -13 M CB 30.020 -13 M N 116.870 -14 D H 8.860 -14 D HA 5.010 -14 D C 174.980 -14 D CA 53.620 -14 D CB 40.120 -14 D N 120.870 -15 S H 9.010 -15 S HA 4.360 -15 S C 174.580 -15 S CA 60.220 -15 S CB 63.220 -15 S N 119.170 -16 S H 8.060 -16 S HA 4.400 -16 S C 173.880 -16 S CA 59.820 -16 S CB 64.120 -16 S N 114.870 -17 T H 7.520 -17 T HA 4.570 -17 T C 174.580 -17 T CA 60.120 -17 T CB 71.020 -17 T N 112.170 -18 S H 8.640 -18 S HA 4.320 -18 S C 174.180 -18 S CA 59.720 -18 S CB 63.620 -18 S N 118.170 -19 A H 7.550 -19 A HA 3.350 -19 A C 175.680 -19 A CA 51.420 -19 A CB 20.320 -19 A N 122.270 -20 A H 7.690 -20 A HA 3.510 -20 A C 177.680 -20 A CA 52.620 -20 A CB 18.520 -20 A N 121.470 -21 S H 8.040 -21 S HA 4.300 -21 S C 173.880 -21 S CA 58.620 -21 S CB 64.120 -21 S N 115.070 -22 S H 7.710 -22 S HA 4.760 -22 S C 175.480 -22 S CA 57.620 -22 S CB 65.520 -22 S N 114.470 -23 S H 9.140 -23 S HA 4.450 -23 S C 175.980 -23 S CA 60.820 -23 S CB 63.120 -23 S N 118.170 -24 N H 8.450 -24 N HA 5.010 -24 N C 174.480 -24 N CA 53.320 -24 N CB 39.720 -24 N N 120.370 -25 Y H 7.700 -25 Y HA 4.090 -25 Y C 176.680 -25 Y CA 62.120 -25 Y CB 39.620 -25 Y N 120.470 -26 C H 7.910 -26 C HA 3.880 -26 C C 175.480 -26 C CA 61.620 -26 C CB 39.920 -26 C N 114.470 -27 N H 8.050 -27 N HA 4.450 -27 N C 178.180 -27 N CA 56.820 -27 N CB 37.320 -27 N N 117.070 -28 Q H 7.630 -28 Q HA 4.020 -28 Q C 178.780 -28 Q CA 58.720 -28 Q CB 28.420 -28 Q N 117.070 -29 M H 8.520 -29 M HA 4.210 -29 M C 178.680 -29 M CA 55.920 -29 M CB 31.220 -29 M N 119.770 -30 M H 8.770 -30 M HA 4.290 -30 M C 178.180 -30 M CA 56.820 -30 M CB 29.120 -30 M N 115.870 -31 K H 6.600 -31 K HA 4.330 -31 K C 180.880 -31 K CA 58.720 -31 K CB 32.920 -31 K N 115.670 -32 S H 8.620 -32 S HA 4.220 -32 S C 176.380 -32 S CA 62.020 -32 S N 117.070 -33 R H 7.870 -33 R HA 4.490 -33 R C 174.480 -33 R CA 53.620 -33 R CB 28.020 -33 R N 116.670 -34 N H 7.990 -34 N HA 4.880 -34 N C 175.780 -34 N CA 54.420 -34 N CB 36.620 -34 N N 113.170 -35 L H 8.160 -35 L HA 4.680 -35 L C 176.680 -35 L CA 55.220 -35 L CB 40.620 -35 L N 114.870 -36 T H 7.680 -36 T HA 5.470 -36 T C 174.080 -36 T CA 60.020 -36 T CB 68.820 -36 T N 106.970 -37 K H 7.060 -37 K HA 4.250 -37 K C 178.180 -37 K CA 58.720 -37 K CB 33.020 -37 K N 121.670 -38 D H 8.840 -38 D HA 4.400 -38 D C 173.980 -38 D CA 56.620 -38 D CB 41.120 -38 D N 119.570 -39 R H 7.760 -39 R HA 3.570 -39 R C 173.880 -39 R CA 54.520 -39 R CB 30.920 -39 R N 115.670 -40 C H 9.080 -40 C HA 4.780 -40 C C 174.280 -40 C CA 53.020 -40 C CB 36.320 -40 C N 117.370 -41 K H 7.420 -41 K HA 4.490 -41 K C 177.480 -41 K CA 56.120 -41 K CB 33.920 -41 K N 129.370 -42 P HA 4.640 -42 P C 176.680 -42 P CA 67.020 -43 V H 6.890 -43 V HA 5.110 -43 V C 174.680 -43 V CA 59.820 -43 V CB 36.220 -43 V N 113.770 -44 N H 8.920 -44 N HA 5.200 -44 N C 173.380 -44 N CA 54.320 -44 N CB 44.120 -44 N N 120.870 -45 T H 7.530 -45 T HA 5.040 -45 T C 173.680 -45 T CA 62.420 -45 T CB 69.220 -45 T N 121.870 -46 F H 9.190 -46 F HA 4.990 -46 F C 174.180 -46 F CA 57.120 -46 F CB 43.520 -46 F N 124.370 -47 V H 9.340 -47 V HA 4.300 -47 V C 175.380 -47 V CA 62.320 -47 V CB 32.820 -47 V N 121.470 -48 H H 9.180 -48 H HA 5.350 -48 H C 173.480 -48 H CA 52.720 -48 H CB 26.320 -48 H N 128.470 -49 E H 6.850 -49 E HA 4.880 -49 E C 174.580 -49 E CA 52.820 -49 E CB 33.320 -49 E N 115.470 -50 S H 9.620 -50 S HA 4.290 -50 S C 174.480 -50 S CA 58.120 -50 S CB 64.420 -50 S N 116.670 -51 L H 8.860 -51 L HA 4.130 -51 L C 179.080 -51 L CA 58.320 -51 L CB 41.020 -51 L N 123.070 -52 A H 8.570 -52 A HA 4.170 -52 A C 180.680 -52 A CA 55.520 -52 A CB 18.220 -52 A N 119.570 -53 D H 7.870 -53 D HA 4.380 -53 D C 178.380 -53 D CA 57.120 -53 D CB 39.320 -53 D N 118.770 -54 V H 7.770 -54 V HA 3.710 -54 V C 177.980 -54 V CA 67.020 -54 V CB 31.820 -54 V N 120.370 -55 Q H 9.180 -55 Q HA 3.620 -55 Q C 179.380 -55 Q CA 59.420 -55 Q CB 27.520 -55 Q N 118.170 -56 A H 7.700 -56 A HA 4.090 -56 A C 178.880 -56 A CA 54.120 -56 A CB 18.020 -56 A N 119.170 -57 V H 7.580 -57 V HA 2.980 -57 V C 175.880 -57 V CA 66.120 -57 V CB 31.020 -57 V N 119.770 -58 C H 6.790 -58 C HA 3.540 -58 C C 172.380 -58 C CA 55.020 -58 C CB 40.420 -58 C N 112.370 -59 S H 7.460 -59 S HA 4.530 -59 S C 174.580 -59 S CA 57.420 -59 S CB 64.220 -59 S N 110.670 -60 Q H 7.590 -60 Q HA 4.380 -60 Q C 174.080 -60 Q CA 55.620 -60 Q CB 24.120 -60 Q N 123.270 -61 K H 7.430 -61 K HA 4.370 -61 K C 175.180 -61 K CA 57.020 -61 K CB 33.220 -61 K N 121.870 -62 N H 9.050 -62 N HA 4.140 -62 N C 174.680 -62 N CA 54.520 -62 N CB 39.720 -62 N N 127.870 -63 V H 8.050 -63 V HA 4.140 -63 V C 174.380 -63 V CA 61.220 -63 V CB 33.120 -63 V N 123.570 -64 A H 8.200 -64 A HA 4.320 -64 A C 177.380 -64 A CA 52.520 -64 A CB 19.320 -64 A N 126.870 -65 S H 8.440 -65 S HA 4.570 -65 S C 175.280 -65 S CA 57.420 -65 S CB 65.020 -65 S N 115.670 -66 K H 8.650 -66 K HA 4.250 -66 K C 176.680 -66 K CA 57.520 -66 K CB 32.420 -66 K N 123.370 -67 N H 8.300 -67 N HA 4.720 -67 N C 175.580 -67 N CA 53.320 -67 N CB 38.620 -67 N N 116.270 -68 G H 8.090 -68 G HA2 4.160 -68 G HA3 3.810 -68 G C 173.880 -68 G CA 45.620 -68 G N 108.070 -69 Q H 8.120 -69 Q HA 4.450 -69 Q C 176.880 -69 Q CA 56.320 -69 Q CB 29.620 -69 Q N 119.570 -70 T H 8.420 -70 T HA 4.710 -70 T C 174.480 -70 T CA 61.820 -70 T CB 70.120 -70 T N 113.170 -71 N H 8.560 -71 N HA 4.960 -71 N C 173.680 -71 N CA 53.320 -71 N CB 39.220 -71 N N 119.970 -72 S H 8.150 -72 S HA 5.500 -72 S C 172.880 -72 S CA 58.620 -72 S CB 64.420 -72 S N 116.070 -73 Y H 9.200 -73 Y HA 5.040 -73 Y C 172.680 -73 Y CA 57.120 -73 Y CB 44.820 -73 Y N 122.870 -74 Q H 9.600 -74 Q HA 5.550 -74 Q C 175.380 -74 Q CA 52.420 -74 Q CB 33.520 -74 Q N 121.670 -75 S H 9.180 -75 S HA 4.680 -75 S C 176.780 -75 S CA 57.820 -75 S CB 64.820 -75 S N 120.870 -76 Y H 8.730 -76 Y HA 4.690 -76 Y C 178.680 -76 Y CA 59.820 -76 Y CB 38.120 -76 Y N 123.970 -77 S H 9.050 -77 S HA 4.920 -77 S C 175.180 -77 S CA 57.120 -77 S CB 64.620 -77 S N 113.170 -78 T H 8.350 -78 T HA 3.380 -78 T C 173.180 -78 T CA 62.120 -78 T CB 69.820 -78 T N 113.570 -79 M H 8.670 -79 M HA 4.610 -79 M C 173.780 -79 M CA 55.320 -79 M CB 36.920 -79 M N 121.070 -80 S H 8.770 -80 S HA 4.850 -80 S C 174.580 -80 S CA 57.420 -80 S CB 63.020 -80 S N 114.870 -81 I H 9.190 -81 I HA 5.540 -81 I C 174.880 -81 I CA 58.920 -81 I CB 43.420 -81 I N 122.270 -82 T H 9.450 -82 T HA 5.070 -82 T C 172.180 -82 T CA 62.020 -82 T N 115.870 -83 D H 9.320 -83 D HA 4.880 -83 D C 174.380 -83 D CA 54.020 -83 D CB 43.720 -83 D N 128.470 -84 C H 8.440 -84 C HA 5.990 -84 C C 173.680 -84 C CA 51.820 -84 C CB 38.920 -84 C N 122.270 -85 R H 8.150 -85 R HA 5.510 -85 R C 175.380 -85 R CA 54.820 -85 R CB 33.620 -85 R N 120.070 -86 E H 8.450 -86 E HA 4.320 -86 E C 177.580 -86 E CA 57.920 -86 E CB 31.520 -86 E N 125.570 -87 T H 8.020 -87 T HA 4.520 -87 T C 176.280 -87 T CA 60.620 -87 T CB 70.320 -87 T N 113.770 -88 G H 8.880 -88 G HA2 3.940 -88 G C 174.680 -88 G CA 46.720 -88 G N 106.770 -89 S H 7.640 -89 S HA 4.530 -89 S C 173.880 -89 S CA 57.720 -89 S CB 63.720 -89 S N 111.870 -90 S H 7.020 -90 S HA 3.970 -90 S C 175.080 -90 S CA 59.220 -90 S CB 63.020 -90 S N 117.270 -91 K H 7.530 -91 K HA 4.440 -91 K C 174.180 -91 K CA 56.320 -91 K CB 33.920 -91 K N 129.270 -92 Y H 9.440 -92 Y HA 3.780 -92 Y CA 58.520 -92 Y CB 38.720 -92 Y N 131.370 -93 P HA 3.270 -93 P C 175.080 -93 P CA 64.020 -93 P CB 33.820 -94 N H 8.850 -94 N HA 4.960 -94 N C 174.380 -94 N CA 52.420 -94 N CB 37.620 -94 N N 130.570 -95 C H 7.630 -95 C HA 4.880 -95 C C 174.280 -95 C CA 54.120 -95 C CB 39.120 -95 C N 121.270 -96 A H 8.660 -96 A HA 4.760 -96 A C 175.280 -96 A CA 51.920 -96 A CB 22.120 -96 A N 128.070 -97 Y H 9.380 -97 Y HA 4.890 -97 Y C 176.080 -97 Y CA 58.720 -97 Y CB 44.020 -97 Y N 117.070 -98 K H 9.520 -98 K HA 4.810 -98 K C 176.280 -98 K CA 55.120 -98 K CB 34.320 -98 K N 125.170 -99 T H 9.270 -99 T HA 5.290 -99 T C 174.880 -99 T CA 62.920 -99 T CB 72.220 -99 T N 126.070 -100 T H 8.940 -100 T HA 4.660 -100 T C 172.480 -100 T CA 62.520 -100 T CB 70.420 -100 T N 123.370 -101 Q H 9.120 -101 Q HA 4.990 -101 Q C 174.580 -101 Q CA 54.820 -101 Q CB 29.620 -101 Q N 129.570 -102 A H 9.110 -102 A HA 4.690 -102 A C 173.880 -102 A CA 52.120 -102 A CB 23.220 -102 A N 128.070 -103 N H 8.470 -103 N HA 5.830 -103 N C 174.680 -103 N CA 52.920 -103 N CB 39.820 -103 N N 118.570 -104 K H 8.590 -104 K HA 4.890 -104 K C 177.180 -104 K CA 54.520 -104 K CB 39.320 -104 K N 120.370 -105 H H 9.230 -105 H HA 4.480 -105 H C 174.680 -105 H CA 57.020 -105 H CB 27.720 -105 H N 118.370 -106 I H 8.480 -106 I HA 5.000 -106 I C 173.280 -106 I CA 60.220 -106 I CB 40.920 -106 I N 113.770 -107 I H 8.160 -107 I HA 5.390 -107 I C 175.980 -107 I CA 60.320 -107 I CB 39.220 -107 I N 121.070 -108 V H 8.950 -108 V HA 4.800 -108 V C 172.580 -108 V CA 57.820 -108 V CB 35.120 -108 V N 117.370 -109 A H 8.200 -109 A HA 5.390 -109 A C 177.680 -109 A CA 50.220 -109 A CB 21.320 -109 A N 122.670 -110 C H 8.590 -110 C HA 5.280 -110 C C 172.280 -110 C CA 56.220 -110 C N 120.270 -111 E H 8.630 -111 E HA 4.610 -111 E C 175.780 -111 E CA 56.720 -111 E CB 35.520 -111 E N 119.970 -112 G H 8.810 -112 G HA2 3.770 -112 G C 173.180 -112 G CA 44.420 -112 G N 109.670 -113 N H 7.810 -113 N HA 4.770 -113 N C 173.180 -113 N CA 50.720 -113 N CB 40.420 -113 N N 113.770 -114 P HA 4.680 -114 P C 173.880 -114 P CA 63.420 -114 P CB 34.320 -115 Y H 8.550 -115 Y HA 4.280 -115 Y C 174.380 -115 Y CA 58.520 -115 Y CB 38.020 -115 Y N 125.370 -116 V H 7.480 -116 V HA 4.880 -116 V C 172.980 -116 V CB 33.420 -116 V N 118.770 -117 P HA 4.400 -117 P C 176.380 -117 P CA 62.720 -117 P CB 30.020 -118 V H 9.050 -118 V HA 4.520 -118 V C 176.480 -118 V CA 61.120 -118 V CB 34.520 -118 V N 109.870 -119 H H 7.680 -119 H HA 5.430 -119 H C 172.480 -119 H CA 55.320 -119 H CB 32.420 -119 H N 117.270 -120 F H 8.770 -120 F HA 4.440 -120 F C 172.980 -120 F CA 57.920 -120 F CB 38.520 -120 F N 126.870 -121 D H 8.640 -121 D HA 4.760 -121 D C 175.780 -121 D CA 56.420 -121 D CB 41.020 -121 D N 128.170 -122 A H 7.350 -122 A HA 4.640 -122 A C 173.880 -122 A CA 52.420 -122 A CB 22.020 -122 A N 118.170 -123 S H 8.250 -123 S HA 5.400 -123 S C 173.480 -123 S CA 57.120 -123 S CB 66.420 -123 S N 112.170 -124 V H 8.780 -124 V HA 4.300 -124 V C 179.380 -124 V CA 63.520 -124 V CB 35.520 -124 V N 123.370 - - -S2 -1 0.730279081615 K -2 0.742990310157 E -3 0.78558832907 T -4 0.82563630152 A -5 0.859784513256 A -6 0.870079772226 A -7 0.877053897071 K -8 0.884948330473 F -9 0.893173476551 E -10 0.876489311185 R -11 0.873865617909 Q -12 0.854707372079 H -13 0.838287543429 M -14 0.761100665048 D -15 0.728018717729 S -16 0.693841367849 S -17 0.73981913702 T -18 0.771263948936 S -19 0.820694294684 A -20 0.795734281516 A -21 0.76379999247 S -22 0.735719768133 S -23 0.751604025816 S -24 0.794109557666 N -25 0.8520958675 Y -26 0.8932108075 C -27 0.894662859448 N -28 0.872372524049 Q -29 0.855578728208 M -30 0.858351695956 M -31 0.87457554352 K -32 0.874330333673 S -33 0.860996583257 R -34 0.850681986443 N -35 0.852709253044 L -36 0.866178255537 T -37 0.874234077438 K -38 0.887811162003 D -39 0.894932479323 R -40 0.896582443802 C -41 0.896297279286 K -42 0.896587367353 P -43 0.901500419314 V -44 0.887263445879 N -45 0.86076259435 T -46 0.842397811958 F -47 0.848488490738 V -48 0.864861539683 H -49 0.868198789882 E -50 0.850146132783 S -51 0.856126102937 L -52 0.871410427126 A -53 0.90355061029 D -54 0.907621617023 V -55 0.911782820681 Q -56 0.913901514573 A -57 0.919499415087 V -58 0.913719919389 C -59 0.839515682096 S -60 0.798266868306 Q -61 0.766313203373 K -62 0.775444939132 N -63 0.717943575284 V -64 0.603889973602 A -65 0.530438973827 S -66 0.465743875609 K -67 0.441140810889 N -68 0.408553037606 G -69 0.429924201221 Q -70 0.520237796786 T -71 0.664661522905 N -72 0.82390709255 S -73 0.884655622208 Y -74 0.901067134889 Q -75 0.876563666944 S -76 0.85205865239 Y -77 0.832517044155 S -78 0.821804711944 T -79 0.832566127603 M -80 0.851766954322 S -81 0.882802482473 I -82 0.899497743099 T -83 0.911183550149 D -84 0.920522495359 C -85 0.890570925034 R -86 0.819903101208 E -87 0.745180005006 T -88 0.715176172995 G -89 0.726744270623 S -90 0.783448776618 S -91 0.839533155758 K -92 0.890831101629 Y -93 0.902558239666 P -94 0.893435548831 N -95 0.879015486491 C -96 0.853370164048 A -97 0.84906512647 Y -98 0.852206308066 K -99 0.873133119881 T -100 0.877563017443 T -101 0.876726678175 Q -102 0.872159769961 A -103 0.86025481017 N -104 0.861261312528 K -105 0.862810510835 H -106 0.890797964805 I -107 0.906038401662 I -108 0.923107325469 V -109 0.908114670549 A -110 0.874134291533 C -111 0.785602417926 E -112 0.745723616505 G -113 0.729120721613 N -114 0.775661244933 P -115 0.787220145008 Y -116 0.808605280278 V -117 0.817387297327 P -118 0.845540170919 V -119 0.853369143003 H -120 0.852534429992 F -121 0.840736982918 D -122 0.834500300131 A -123 0.835637265158 S -124 0.840663051695 V - -pH -4.60 diff --git a/train_model/shifts/A002_bmr6338.tab b/train_model/shifts/A002_bmr6338.tab deleted file mode 100644 index 7efdc3e..0000000 --- a/train_model/shifts/A002_bmr6338.tab +++ /dev/null @@ -1,901 +0,0 @@ -DATA SEQUENCE ATEPKIVWNEGKRRFETEDHEAFIEYKMRNNGKVMDLVHTYVPSFKRGLGLASHLCVAAFEHASSHSISIIPSCSYVSDTFLPRNPSWKPLIHSEVFKSSI - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -2 A CA 52.870 -2 A HA 4.450 -2 A CB 19.380 -2 A HB 1.440 -2 A C 177.840 -3 T N 112.820 -3 T H 8.170 -3 T CA 61.610 -3 T HA 4.320 -3 T CB 69.760 -3 T HB 4.220 -3 T CG2 21.800 -3 T HG2 1.190 -4 E H 8.280 -6 P CA 62.250 -6 P HA 4.380 -6 P CB 31.980 -6 P HB3 1.690 -6 P HB2 2.210 -6 P CG 27.430 -6 P HG2 1.890 -6 P CD 49.600 -6 P HD3 2.900 -6 P HD2 3.550 -7 K N 121.780 -7 K H 8.350 -7 K CA 56.650 -7 K HA 4.170 -7 K CB 32.560 -7 K HB2 1.690 -7 K CG 25.000 -7 K HG2 1.240 -7 K CD 28.950 -7 K HD2 1.350 -7 K CE 42.160 -7 K HE3 2.700 -7 K HE2 2.950 -7 K C 175.400 -8 I N 126.230 -8 I H 8.370 -8 I CA 58.250 -8 I HA 4.620 -8 I CB 38.170 -8 I HB 1.830 -8 I CG1 27.430 -8 I HG12 1.240 -8 I CD1 11.170 -8 I HD1 0.570 -8 I CG2 19.200 -8 I HG2 0.890 -8 I C 175.870 -9 V N 124.190 -9 V H 9.600 -9 V CA 59.720 -9 V HA 4.660 -9 V CB 35.200 -9 V HB 2.180 -9 V CG2 21.590 -9 V HG2 0.930 -9 V CG1 19.750 -9 V HG1 0.910 -9 V C 174.840 -10 W N 124.570 -10 W H 8.910 -10 W CA 55.190 -10 W HA 4.630 -10 W CB 28.880 -10 W HB3 2.950 -10 W HB2 3.430 -10 W HD1 5.490 -10 W NE1 126.590 -10 W HE1 9.770 -10 W C 174.690 -11 N N 130.310 -11 N H 8.980 -11 N CA 50.380 -11 N HA 4.500 -11 N CB 37.480 -11 N HB3 2.250 -11 N HB2 2.810 -11 N C 173.710 -12 E N 124.730 -12 E H 7.540 -12 E CA 59.300 -12 E HA 3.260 -12 E HB3 0.340 -12 E HB2 1.190 -12 E CG 35.800 -12 E HG2 1.780 -12 E C 179.890 -13 G N 106.510 -13 G H 8.510 -13 G CA 46.600 -13 G HA3 3.700 -13 G HA2 3.750 -13 G C 175.360 -14 K N 116.380 -14 K H 6.850 -14 K CA 54.280 -14 K HA 4.170 -14 K CB 32.610 -14 K HB3 0.930 -14 K HB2 1.550 -14 K CG 24.930 -14 K HG3 1.260 -14 K HG2 1.090 -14 K CD 28.500 -14 K HD2 1.330 -14 K CE 42.120 -14 K HE2 2.700 -14 K C 174.420 -15 R N 118.340 -15 R H 7.640 -15 R CA 57.060 -15 R HA 3.170 -15 R CB 26.250 -15 R HB3 1.090 -15 R HB2 1.730 -15 R CG 27.920 -15 R HG2 1.370 -15 R CD 43.960 -15 R HD2 3.120 -15 R C 173.210 -16 R N 110.140 -16 R H 7.510 -16 R CA 54.020 -16 R CB 35.440 -16 R HB3 1.250 -16 R HB2 1.820 -16 R CG 25.980 -16 R HG2 1.480 -16 R CD 43.770 -16 R HD2 2.410 -16 R C 175.790 -17 F N 119.780 -17 F H 8.730 -17 F CA 58.040 -17 F HA 5.300 -17 F CB 39.270 -17 F HB3 2.690 -17 F HB2 2.970 -17 F HD1 7.020 -17 F HE1 6.620 -17 F C 174.970 -18 E N 119.230 -18 E H 9.550 -18 E CA 53.850 -18 E HA 5.950 -18 E CB 35.370 -18 E HB3 2.060 -18 E HB2 2.370 -18 E CG 34.100 -18 E HG2 2.120 -18 E C 176.100 -19 T N 109.400 -19 T H 8.540 -19 T CA 61.890 -19 T HA 4.720 -19 T CB 69.430 -19 T HB 4.720 -19 T CG2 25.770 -19 T HG2 1.280 -19 T C 178.000 -20 E N 120.470 -20 E H 8.820 -20 E CA 59.670 -20 E HA 3.750 -20 E CB 30.240 -20 E HB3 1.990 -20 E HB2 2.080 -20 E CG 37.780 -20 E HG2 2.210 -20 E C 176.720 -21 D N 113.880 -21 D H 7.590 -21 D CA 53.150 -21 D HA 4.180 -21 D CB 40.180 -21 D HB3 2.600 -21 D HB2 3.160 -21 D C 176.470 -22 H N 110.980 -22 H H 8.190 -22 H CA 56.600 -22 H HA 4.240 -22 H CB 27.300 -22 H HB3 3.280 -22 H HB2 3.740 -22 H HD2 7.100 -22 H C 175.890 -23 E N 118.280 -23 E H 8.160 -23 E CA 58.520 -23 E HA 4.340 -23 E CB 30.940 -23 E HB2 2.110 -23 E CG 35.510 -23 E HG2 2.330 -23 E C 175.490 -24 A N 117.750 -24 A H 7.550 -24 A CA 49.820 -24 A HA 5.130 -24 A CB 22.890 -24 A HB 1.360 -24 A C 175.160 -25 F N 115.360 -25 F H 8.710 -25 F CA 56.700 -25 F HA 5.850 -25 F CB 42.080 -25 F HB3 2.890 -25 F HB2 3.500 -25 F HD1 6.870 -25 F C 172.750 -26 I N 118.000 -26 I H 9.410 -26 I CA 59.500 -26 I HA 5.480 -26 I CB 42.390 -26 I HB 1.620 -26 I CG1 28.160 -26 I HG12 1.900 -26 I CD1 16.420 -26 I HD1 0.780 -26 I CG2 17.560 -26 I HG2 1.710 -26 I C 174.180 -27 E N 128.050 -27 E H 9.250 -27 E CA 54.500 -27 E HA 5.370 -27 E CB 33.770 -27 E HB2 2.220 -27 E CG 37.490 -27 E HG2 2.540 -27 E C 175.210 -28 Y N 120.160 -28 Y H 8.400 -28 Y CA 54.900 -28 Y HA 6.170 -28 Y CB 44.500 -28 Y HB3 2.660 -28 Y HB2 3.020 -28 Y HD1 6.660 -28 Y C 173.540 -29 K N 117.390 -29 K H 9.230 -29 K CA 55.290 -29 K HA 4.670 -29 K CB 36.740 -29 K HB3 1.650 -29 K HB2 1.870 -29 K CG 25.660 -29 K HG2 1.440 -29 K CD 29.430 -29 K HD2 1.700 -29 K CE 42.340 -29 K HE2 2.970 -29 K C 176.020 -30 M N 121.790 -30 M H 9.250 -30 M CA 53.110 -30 M HA 5.560 -30 M CB 30.980 -30 M HB3 1.920 -30 M HB2 2.240 -30 M HG3 2.710 -30 M HG2 3.040 -30 M C 176.850 -31 R N 121.410 -31 R H 9.470 -31 R CA 53.670 -31 R HA 4.780 -31 R CB 33.740 -31 R HB3 1.380 -31 R HB2 1.920 -31 R CG 27.470 -31 R HG2 1.650 -31 R CD 43.630 -31 R HD3 2.990 -31 R HD2 3.130 -31 R C 175.470 -32 N N 118.130 -32 N H 9.050 -32 N CA 53.830 -32 N HA 4.270 -32 N CB 36.180 -32 N HB3 2.500 -32 N HB2 2.950 -32 N C 176.100 -33 N N 115.560 -33 N H 8.980 -33 N CA 54.010 -33 N HA 4.320 -33 N HB3 2.750 -33 N HB2 3.080 -33 N C 175.340 -34 G N 103.680 -34 G H 7.830 -34 G CA 45.580 -34 G HA3 3.490 -34 G HA2 4.240 -34 G C 174.170 -35 K N 116.780 -35 K H 7.450 -35 K CA 56.550 -35 K HA 4.450 -35 K CB 33.380 -35 K HB3 1.940 -35 K HB2 2.090 -35 K CG 25.150 -35 K HG3 1.640 -35 K HG2 1.540 -35 K CD 28.490 -35 K HD2 1.760 -35 K CE 42.120 -35 K HE2 3.090 -35 K C 175.810 -36 V N 118.210 -36 V H 7.760 -36 V CA 60.280 -36 V HA 4.530 -36 V CB 35.530 -36 V HB 1.380 -36 V CG1 21.080 -36 V HG1 0.380 -36 V C 172.790 -37 M N 128.720 -37 M H 9.200 -37 M CA 54.610 -37 M HA 4.770 -37 M CB 36.550 -37 M HB3 1.510 -37 M HB2 1.840 -37 M C 172.730 -38 D N 128.790 -38 D H 9.330 -38 D CA 52.390 -38 D HA 5.180 -38 D CB 42.270 -38 D HB3 2.080 -38 D HB2 3.250 -38 D C 176.900 -39 L N 125.280 -39 L H 8.850 -39 L CA 54.280 -39 L HA 4.620 -39 L CB 41.240 -39 L HB3 1.280 -39 L HB2 2.080 -39 L CG 27.410 -39 L HG 1.660 -39 L CD1 22.670 -39 L HD1 0.710 -39 L C 175.200 -40 V N 118.030 -40 V H 8.400 -40 V CA 63.530 -40 V HA 4.250 -40 V CB 33.590 -40 V HB 2.130 -40 V CG2 21.870 -40 V HG2 0.880 -40 V CG1 19.040 -40 V HG1 0.850 -40 V C 177.200 -41 H N 117.550 -41 H H 7.500 -41 H CA 56.380 -41 H HA 5.250 -41 H CB 32.990 -41 H HB3 3.160 -41 H HB2 3.300 -41 H HD2 7.120 -41 H C 172.260 -42 T N 128.950 -42 T H 8.570 -42 T CA 63.190 -42 T HA 4.470 -42 T CB 67.580 -42 T HB 3.740 -42 T CG2 20.630 -42 T HG2 0.650 -42 T C 172.680 -43 Y N 128.120 -43 Y H 9.160 -43 Y CA 57.520 -43 Y HA 4.280 -43 Y CB 40.230 -43 Y HB3 1.300 -43 Y HB2 1.770 -43 Y HD1 6.930 -43 Y HE1 6.850 -44 V H 7.380 -44 V HA 3.950 -44 V HB 1.560 -44 V CG2 21.230 -44 V HG2 0.620 -44 V CG1 20.500 -44 V HG1 0.450 -45 P HD2 3.460 -46 S HA 3.900 -47 F N 115.190 -47 F H 7.310 -47 F CA 57.580 -47 F HA 4.700 -47 F CB 37.510 -47 F HB3 3.080 -47 F HB2 3.440 -47 F HD1 7.280 -47 F HE1 7.410 -47 F C 175.720 -48 K N 119.790 -48 K H 7.550 -48 K CA 54.860 -48 K HA 4.420 -48 K CB 33.060 -48 K HB3 1.050 -48 K HB2 2.000 -48 K CG 24.850 -48 K HG3 1.010 -48 K HG2 0.830 -48 K CD 29.200 -48 K HD2 1.420 -48 K CE 41.450 -48 K HE2 2.930 -48 K C 175.260 -49 R N 119.320 -49 R H 7.220 -49 R CA 57.300 -49 R HA 4.090 -49 R HB2 1.870 -49 R CG 27.540 -49 R HG2 1.630 -49 R CD 43.000 -49 R HD2 3.160 -49 R C 176.910 -50 G N 109.170 -50 G H 8.990 -50 G CA 46.040 -50 G HA3 3.870 -50 G HA2 4.110 -50 G C 174.970 -51 L N 119.970 -51 L H 8.140 -51 L CA 54.560 -51 L HA 4.530 -51 L HB2 1.650 -51 L CG 25.130 -51 L HG 1.420 -51 L CD1 22.610 -51 L HD1 0.870 -51 L C 177.780 -52 G N 110.520 -52 G H 8.740 -52 G CA 46.340 -52 G HA2 3.950 -52 G C 176.180 -53 L N 118.700 -53 L H 8.210 -53 L CA 58.270 -53 L HA 3.910 -53 L CB 42.330 -53 L HB3 1.190 -53 L HB2 1.720 -53 L CG 27.550 -53 L HG 1.550 -53 L CD1 24.460 -53 L HD1 0.860 -53 L C 177.750 -54 A N 120.180 -54 A H 8.540 -54 A CA 56.030 -54 A HA 3.460 -54 A HB 0.550 -54 A C 179.040 -55 S N 111.060 -55 S H 7.620 -55 S CA 62.550 -55 S HA 4.250 -55 S HB2 3.970 -55 S C 176.150 -56 H N 119.000 -56 H H 7.570 -56 H CA 59.690 -56 H HA 4.420 -56 H CB 30.590 -56 H HB2 3.010 -56 H HD2 6.900 -56 H C 179.240 -57 L N 121.170 -57 L H 8.530 -57 L CA 58.650 -57 L HA 3.810 -57 L CB 41.550 -57 L HB3 1.120 -57 L HB2 1.950 -57 L CG 26.300 -57 L HG 1.540 -57 L CD1 23.980 -57 L HD1 0.850 -57 L HD2 0.490 -57 L C 177.400 -58 C N 115.730 -58 C H 7.280 -58 C CA 64.470 -58 C HA 3.570 -58 C CB 24.900 -58 C HB3 0.710 -58 C HB2 2.300 -58 C C 176.450 -59 V N 119.390 -59 V H 8.310 -59 V CA 67.800 -59 V HA 3.030 -59 V CB 31.700 -59 V HB 2.100 -59 V CG2 24.100 -59 V HG2 1.320 -59 V CG1 21.820 -59 V HG1 1.040 -59 V C 176.790 -60 A N 119.290 -60 A H 7.340 -60 A CA 54.940 -60 A HA 3.920 -60 A CB 18.240 -60 A HB 1.300 -60 A C 180.130 -61 A N 120.750 -61 A H 7.140 -61 A CA 54.350 -61 A HA 2.490 -61 A CB 18.430 -61 A HB 0.840 -61 A C 178.730 -62 F N 117.650 -62 F H 8.120 -62 F CA 62.150 -62 F HA 3.380 -62 F CB 35.390 -62 F HB3 1.050 -62 F HB2 1.710 -62 F HD1 7.120 -62 F HE1 6.890 -62 F C 178.290 -63 E N 119.370 -63 E H 8.890 -63 E CA 59.750 -63 E HA 4.090 -63 E CB 29.310 -63 E HB2 2.030 -63 E CG 37.320 -63 E HG3 2.440 -63 E HG2 2.670 -63 E C 180.410 -64 H N 120.680 -64 H H 7.750 -64 H CA 60.130 -64 H HA 4.000 -64 H CB 30.930 -64 H HB3 2.780 -64 H HB2 2.960 -64 H C 178.540 -65 A N 123.150 -65 A H 8.360 -65 A CA 55.850 -65 A HA 3.730 -65 A CB 17.570 -65 A HB 1.340 -65 A C 179.560 -66 S N 111.280 -66 S H 8.610 -66 S CA 61.040 -66 S HA 4.320 -66 S CB 63.350 -66 S C 178.640 -67 S N 114.320 -67 S H 8.220 -67 S CA 60.460 -67 S HA 4.290 -67 S CB 63.250 -67 S HB2 3.870 -67 S C 175.510 -68 H N 116.920 -68 H H 7.690 -68 H CA 56.440 -68 H HA 4.550 -68 H CB 28.640 -68 H HB3 2.340 -68 H HB2 3.430 -68 H HD1 6.830 -68 H C 172.890 -69 S N 113.720 -69 S H 7.790 -69 S CA 59.020 -69 S HA 4.180 -69 S CB 61.070 -69 S C 173.700 -70 I N 117.650 -70 I H 8.150 -70 I CA 59.720 -70 I HA 4.580 -70 I CB 41.720 -70 I HB 1.640 -70 I CG1 26.880 -70 I HG12 1.410 -70 I CD1 14.740 -70 I HD1 0.890 -70 I CG2 18.720 -70 I C 174.820 -71 S N 116.150 -71 S H 7.680 -71 S CA 57.030 -71 S HA 5.660 -71 S CB 65.510 -71 S HB2 5.200 -71 S C 173.490 -72 I N 119.830 -72 I H 8.720 -72 I CA 58.720 -72 I HA 5.310 -72 I CB 42.470 -72 I HB 1.290 -72 I CG1 27.640 -72 I HG13 0.810 -72 I HG12 0.740 -72 I CD1 11.940 -72 I HD1 -0.160 -72 I CG2 17.020 -72 I HG2 0.430 -73 I H 8.640 -73 I CA 57.620 -73 I HA 4.890 -73 I CB 40.860 -73 I HB 1.610 -74 P CA 59.950 -74 P HA 4.850 -74 P CB 29.820 -74 P HB3 1.510 -74 P HB2 2.250 -74 P CG 26.740 -74 P HG2 2.030 -74 P CD 50.050 -74 P HD2 4.050 -75 S N 121.220 -75 S H 7.760 -75 S CA 63.260 -75 S HA 4.160 -75 S CB 61.760 -75 S HB2 3.810 -75 S C 175.680 -76 C N 124.380 -76 C H 8.200 -76 C CA 60.260 -76 C HA 4.130 -76 C CB 29.160 -76 C HB3 2.560 -76 C HB2 2.730 -76 C C 176.700 -77 S N 125.030 -77 S H 8.670 -77 S CA 60.910 -77 S HA 4.460 -77 S CB 63.080 -77 S HB2 4.030 -77 S C 177.850 -78 Y N 129.850 -78 Y H 10.130 -78 Y CA 63.540 -78 Y HA 4.140 -78 Y CB 38.250 -78 Y HB3 3.240 -78 Y HB2 3.160 -78 Y HD1 6.890 -78 Y HE1 6.700 -78 Y C 178.940 -79 V N 121.740 -79 V H 8.070 -79 V CA 66.380 -79 V HA 3.660 -79 V CB 32.300 -79 V HB 2.280 -79 V HG2 1.360 -79 V CG1 23.120 -79 V HG1 1.190 -79 V C 177.640 -80 S N 110.790 -80 S H 8.550 -80 S CA 61.840 -80 S HA 4.120 -80 S CB 63.140 -80 S C 176.100 -81 D N 117.590 -81 D H 8.360 -81 D CA 55.380 -81 D HA 4.770 -81 D CB 40.920 -81 D HB3 2.650 -81 D HB2 2.940 -81 D C 177.030 -82 T N 114.960 -82 T H 7.410 -82 T CA 64.820 -82 T HA 4.270 -82 T CB 68.880 -82 T HB 3.250 -82 T CG2 22.220 -82 T HG2 0.960 -82 T C 173.990 -83 F N 120.940 -83 F H 8.210 -83 F CA 62.790 -83 F HA 3.990 -83 F CB 40.730 -83 F HB3 3.220 -83 F HB2 3.180 -83 F HD1 6.810 -84 L H 8.580 -84 L CA 59.270 -84 L HA 3.880 -84 L CB 39.860 -84 L HB3 1.460 -84 L HB2 2.050 -84 L HG 1.780 -84 L HD1 1.070 -84 L HD2 0.880 -85 P CA 65.650 -85 P HA 4.130 -85 P CB 31.250 -85 P HB3 1.570 -85 P HB2 2.290 -85 P CG 28.510 -85 P HG2 1.880 -85 P CD 49.830 -85 P HD3 2.910 -85 P HD2 3.580 -85 P C 178.190 -86 R N 111.550 -86 R H 6.600 -86 R CA 56.140 -86 R HA 4.180 -86 R CB 31.350 -86 R HB2 1.590 -86 R CG 27.740 -86 R CD 43.380 -86 R HD2 3.080 -87 N H 7.510 -87 N CA 51.360 -87 N HA 5.010 -87 N CB 40.630 -87 N HB3 1.710 -87 N HB2 2.110 -88 P CA 64.860 -88 P CB 31.720 -88 P HB3 2.220 -88 P HB2 1.980 -88 P CG 27.230 -88 P CD 50.370 -89 S N 117.200 -89 S H 8.350 -89 S CA 60.720 -89 S HA 4.000 -89 S CB 61.920 -89 S HB2 3.500 -89 S C 175.140 -90 W N 118.690 -90 W H 7.340 -90 W CA 56.570 -90 W HA 4.980 -90 W CB 30.930 -90 W HB3 2.490 -90 W HB2 3.460 -90 W NE1 126.970 -90 W HE1 10.330 -91 K H 7.620 -91 K CA 61.340 -91 K HA 4.120 -91 K CB 30.830 -91 K HB2 1.980 -92 P CA 65.690 -92 P HA 4.490 -92 P CB 31.400 -92 P HB3 2.460 -92 P HB2 1.780 -92 P CG 28.230 -92 P HG2 2.040 -92 P CD 51.290 -92 P HD2 3.560 -92 P C 176.650 -93 L N 116.720 -93 L H 7.900 -93 L CA 54.730 -93 L HA 4.500 -93 L CB 42.880 -93 L HB3 2.070 -93 L HB2 2.270 -93 L CG 29.030 -93 L HG 2.230 -93 L CD1 25.520 -93 L HD1 1.230 -93 L C 176.670 -94 I N 119.040 -94 I H 7.900 -94 I CA 59.210 -94 I HA 4.620 -94 I CB 35.830 -94 I HB 2.310 -94 I CG1 27.450 -94 I HG12 1.890 -94 I CD1 17.330 -94 I HD1 1.060 -94 I CG2 21.390 -94 I HG2 1.650 -94 I C 177.160 -95 H N 129.150 -95 H H 9.230 -95 H CA 57.310 -95 H HA 4.460 -95 H CB 31.380 -95 H HB2 2.860 -95 H C 174.830 -96 S N 120.050 -96 S H 7.870 -96 S CA 57.680 -96 S HA 4.320 -96 S CB 63.910 -96 S HB2 3.730 -96 S C 173.850 -97 E N 122.490 -97 E H 8.050 -97 E CA 56.320 -97 E HA 4.200 -97 E CB 30.530 -97 E HB3 1.810 -97 E HB2 1.980 -97 E CG 36.180 -97 E HG2 2.150 -97 E C 176.140 -98 V N 120.040 -98 V H 7.980 -98 V CA 62.450 -98 V HA 3.980 -98 V CB 32.720 -98 V HB 1.940 -98 V CG1 20.820 -98 V HG1 0.820 -98 V C 175.940 -99 F N 123.600 -99 F H 8.230 -99 F CA 57.610 -99 F CB 39.560 -99 F HB2 3.040 -99 F C 175.410 -100 K N 123.850 -100 K H 8.120 -100 K CA 55.950 -100 K HA 4.300 -100 K CB 33.420 -100 K HB3 1.780 -100 K HB2 1.710 -100 K CG 24.580 -100 K HG2 1.360 -100 K CD 29.070 -100 K HD2 1.650 -100 K CE 42.150 -100 K HE2 2.970 -100 K C 175.990 -101 S N 117.380 -101 S H 8.310 -101 S CA 58.200 -101 S HA 4.420 -101 S CB 63.790 -101 S HB2 3.880 -101 S C 174.540 -102 S N 118.370 -102 S H 8.370 -102 S CA 58.260 -102 S HA 4.500 -102 S CB 63.890 -102 S HB2 3.880 -103 I H 7.720 - - -S2 -18 0.9378193903 E -50 0.616406738879 G -51 0.6116884364 L -67 0.766494735907 S -69 0.801385507801 S -70 0.830829540557 I -75 0.9071750182 S - -pH -6.00 diff --git a/train_model/shifts/A003_bmr4834.tab b/train_model/shifts/A003_bmr4834.tab deleted file mode 100644 index 04f5e9d..0000000 --- a/train_model/shifts/A003_bmr4834.tab +++ /dev/null @@ -1,1395 +0,0 @@ -DATA SEQUENCE MLTMKDIIRDGHPTLRQKAAELELPLTKEEKETLIAMREFLVNSQDEEIAKRYGLRSGVGLAAPQINISKRMIAVLIPDDGSGKSYDYMLVNPKIVSQEAYPTGEGCLSVDDNVAGLVHRHNRITIKAKDIEGNDIQLRLKGYPAIVFQHEIDHLNGVMFYDHIDKDHPLQPHTDAVEV - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 M HA 3.850 -1 M HB2 1.890 -1 M HB3 1.890 -1 M C 173.840 -1 M CA 55.390 -1 M CB 34.190 -2 L H 8.750 -2 L HA 4.740 -2 L HB2 1.880 -2 L HB3 1.260 -2 L C 176.540 -2 L CA 54.690 -2 L CB 43.390 -2 L N 125.310 -3 T H 9.460 -3 T HA 4.830 -3 T C 175.640 -3 T CA 60.390 -3 T CB 71.290 -3 T N 111.710 -4 M H 8.620 -4 M HA 4.640 -4 M HB2 2.320 -4 M HB3 2.320 -4 M C 179.740 -4 M CA 56.590 -4 M CB 28.890 -4 M N 114.810 -5 K H 7.830 -5 K HA 4.180 -5 K HB2 1.830 -5 K HB3 1.830 -5 K C 177.540 -5 K CA 58.090 -5 K CB 31.990 -5 K N 116.810 -6 D H 7.690 -6 D HA 4.500 -6 D HB2 2.720 -6 D HB3 2.720 -6 D C 174.740 -6 D CA 55.290 -6 D CB 43.890 -6 D N 117.110 -7 I H 7.160 -7 I HA 4.570 -7 I HB 2.020 -7 I C 177.940 -7 I CA 58.890 -7 I CB 36.890 -7 I N 119.110 -8 I H 8.850 -8 I HA 4.430 -8 I HB 1.840 -8 I C 174.840 -8 I CA 61.490 -8 I CB 37.690 -8 I N 126.610 -9 R H 8.660 -9 R HA 5.200 -9 R HB2 2.110 -9 R HB3 1.910 -9 R C 176.340 -9 R CA 52.390 -9 R CB 32.490 -9 R N 118.810 -10 D H 8.350 -10 D HA 4.360 -10 D HB2 2.870 -10 D HB3 2.720 -10 D C 175.440 -10 D CA 57.090 -10 D CB 42.590 -10 D N 118.610 -11 G H 8.450 -11 G HA2 4.640 -11 G HA3 3.570 -11 G C 175.140 -11 G CA 44.690 -11 G N 117.110 -12 H H 8.620 -12 H CA 55.790 -12 H CB 32.490 -12 H N 125.310 -13 P HA 4.370 -13 P HB2 2.420 -13 P HB3 2.030 -13 P C 180.240 -13 P CA 64.890 -13 P CB 31.990 -14 T H 11.390 -14 T HA 3.920 -14 T HB 4.110 -14 T C 176.940 -14 T CA 66.490 -14 T CB 67.490 -14 T N 121.510 -15 L H 7.640 -15 L HA 4.180 -15 L HB2 2.030 -15 L HB3 1.900 -15 L C 177.140 -15 L CA 55.890 -15 L CB 41.590 -15 L N 117.510 -16 R H 7.350 -16 R HA 4.700 -16 R HB2 2.290 -16 R HB3 1.710 -16 R C 175.840 -16 R CA 52.990 -16 R CB 31.490 -16 R N 114.010 -17 Q H 7.010 -17 Q HA 4.500 -17 Q HB2 2.100 -17 Q HB3 1.900 -17 Q C 174.840 -17 Q CA 54.290 -17 Q CB 29.990 -17 Q N 119.710 -18 K H 8.470 -18 K HA 4.240 -18 K HB2 1.770 -18 K HB3 1.770 -18 K C 175.640 -18 K CA 55.890 -18 K CB 31.790 -18 K N 121.910 -19 A H 8.480 -19 A HA 4.370 -19 A HB 1.250 -19 A C 177.340 -19 A CA 51.390 -19 A CB 20.390 -19 A N 128.610 -20 A H 7.760 -20 A HA 4.500 -20 A HB 1.580 -20 A C 178.340 -20 A CA 52.290 -20 A CB 20.390 -20 A N 125.710 -21 E H 8.760 -21 E HA 4.050 -21 E HB2 1.970 -21 E HB3 1.970 -21 E C 176.240 -21 E CA 56.890 -21 E CB 30.290 -21 E N 123.310 -22 L H 9.840 -22 L HA 4.500 -22 L HB2 2.030 -22 L HB3 1.900 -22 L C 178.240 -22 L CA 53.290 -22 L CB 40.890 -22 L N 127.910 -23 E H 8.470 -23 E HA 4.310 -23 E HB2 1.970 -23 E HB3 1.900 -23 E C 174.340 -23 E CA 55.390 -23 E CB 29.990 -23 E N 122.410 -24 L H 8.140 -24 L CA 50.990 -24 L CB 40.890 -24 L N 122.410 -25 P HA 4.440 -25 P HB2 2.490 -25 P HB3 2.100 -25 P C 175.640 -25 P CA 61.790 -25 P CB 34.390 -26 L H 8.470 -26 L HA 4.500 -26 L HB2 1.900 -26 L HB3 1.640 -26 L C 179.040 -26 L CA 54.790 -26 L CB 43.190 -26 L N 119.910 -27 T H 9.060 -27 T HA 4.960 -27 T HB 3.400 -27 T C 175.440 -27 T CA 60.490 -27 T CB 71.090 -27 T N 112.610 -28 K H 8.790 -28 K HA 3.970 -28 K HB2 1.970 -28 K HB3 1.810 -28 K C 178.340 -28 K CA 59.990 -28 K CB 31.990 -28 K N 121.510 -29 E H 8.530 -29 E HA 4.110 -29 E HB2 2.100 -29 E HB3 1.960 -29 E C 180.240 -29 E CA 59.890 -29 E CB 29.090 -29 E N 116.610 -30 E H 7.970 -30 E HA 5.220 -30 E HB2 2.100 -30 E HB3 1.900 -30 E C 178.240 -30 E CA 59.190 -30 E CB 29.490 -30 E N 122.610 -31 K H 8.380 -31 K HA 3.850 -31 K HB2 1.840 -31 K HB3 1.840 -31 K C 178.240 -31 K CA 60.490 -31 K CB 32.090 -31 K N 118.610 -32 E H 8.440 -32 E HA 3.850 -32 E HB2 2.160 -32 E HB3 1.970 -32 E C 179.940 -32 E CA 59.190 -32 E CB 28.390 -32 E N 115.510 -33 T H 8.060 -33 T HA 3.850 -33 T C 174.840 -33 T CA 66.690 -33 T CB 67.990 -33 T N 118.410 -34 L H 7.760 -34 L HA 4.370 -34 L HB2 1.900 -34 L HB3 1.840 -34 L C 178.640 -34 L CA 57.890 -34 L CB 41.090 -34 L N 124.810 -35 I H 8.140 -35 I HA 3.920 -35 I HB 1.770 -35 I C 179.240 -35 I CA 64.890 -35 I CB 37.590 -35 I N 118.810 -36 A H 8.110 -36 A HA 4.240 -36 A HB 1.580 -36 A C 181.240 -36 A CA 54.590 -36 A CB 17.690 -36 A N 123.010 -37 M H 8.470 -37 M HA 3.790 -37 M HB2 1.900 -37 M HB3 1.900 -37 M C 176.840 -37 M CA 59.190 -37 M CB 33.090 -37 M N 121.510 -38 R H 7.790 -38 R HA 3.790 -38 R HB2 1.970 -38 R HB3 1.710 -38 R C 177.540 -38 R CA 59.890 -38 R CB 28.990 -38 R N 119.110 -39 E H 8.630 -39 E HA 3.790 -39 E HB2 2.160 -39 E HB3 2.160 -39 E C 177.540 -39 E CA 58.990 -39 E CB 30.090 -39 E N 119.210 -40 F H 7.990 -40 F HA 4.500 -40 F HB2 3.400 -40 F HB3 2.980 -40 F C 176.940 -40 F CA 61.190 -40 F CB 38.290 -40 F N 119.110 -41 L H 7.550 -41 L HA 3.910 -41 L HB2 2.170 -41 L HB3 1.250 -41 L C 179.940 -41 L CA 57.490 -41 L CB 41.090 -41 L N 120.010 -42 V H 8.370 -42 V HA 3.200 -42 V HB 2.090 -42 V C 179.440 -42 V CA 66.190 -42 V CB 32.090 -42 V N 120.410 -43 N H 8.550 -43 N HA 4.250 -43 N HB2 2.750 -43 N HB3 2.180 -43 N C 176.940 -43 N CA 55.290 -43 N CB 37.390 -43 N N 119.210 -44 S H 8.720 -44 S HA 4.110 -44 S HB2 3.600 -44 S HB3 3.330 -44 S C 174.140 -44 S CA 61.190 -44 S N 114.910 -45 Q H 7.200 -45 Q HA 4.760 -45 Q HB2 2.390 -45 Q HB3 1.740 -45 Q C 175.340 -45 Q CA 55.790 -45 Q CB 28.890 -45 Q N 119.910 -46 D H 7.410 -46 D HA 4.760 -46 D HB2 3.200 -46 D HB3 2.550 -46 D C 175.140 -46 D CA 52.890 -46 D CB 42.190 -46 D N 124.010 -47 E H 8.780 -47 E HA 4.180 -47 E HB2 1.970 -47 E HB3 1.970 -47 E C 179.240 -47 E CA 60.090 -47 E CB 30.090 -47 E N 125.810 -48 E H 7.760 -48 E HA 4.180 -48 E HB2 2.100 -48 E HB3 1.770 -48 E C 175.740 -48 E CA 58.890 -48 E CB 29.390 -48 E N 120.410 -49 I H 8.260 -49 I HA 3.660 -49 I HB 2.230 -49 I C 178.140 -49 I CA 64.390 -49 I CB 36.490 -49 I N 123.310 -50 A H 9.290 -50 A HA 4.180 -50 A HB 1.770 -50 A C 181.540 -50 A CA 55.890 -50 A CB 17.990 -50 A N 122.610 -51 K H 7.700 -51 K HA 3.980 -51 K HB2 2.100 -51 K HB3 1.840 -51 K C 178.540 -51 K CA 58.690 -51 K CB 32.090 -51 K N 115.810 -52 R H 8.090 -52 R HA 3.920 -52 R HB2 1.840 -52 R HB3 1.640 -52 R C 178.240 -52 R CA 58.690 -52 R CB 29.690 -52 R N 117.110 -53 Y H 7.830 -53 Y HA 4.770 -53 Y HB2 3.400 -53 Y HB3 2.490 -53 Y C 175.540 -53 Y CA 57.390 -53 Y CB 38.490 -53 Y N 112.410 -54 G H 7.880 -54 G HA2 4.050 -54 G HA3 4.050 -54 G C 175.540 -54 G CA 47.090 -54 G N 112.210 -55 L H 8.790 -55 L HA 4.370 -55 L HB2 1.510 -55 L HB3 1.120 -55 L C 175.940 -55 L CA 52.790 -55 L CB 41.390 -55 L N 116.610 -56 R H 7.240 -56 R HA 4.500 -56 R HB2 1.840 -56 R HB3 1.840 -56 R C 174.040 -56 R CA 54.590 -56 R CB 32.090 -56 R N 123.510 -57 S H 8.030 -57 S HA 4.050 -57 S HB2 3.790 -57 S HB3 3.790 -57 S C 174.940 -57 S CA 58.690 -57 S CB 63.890 -57 S N 115.710 -58 G H 8.110 -58 G HA2 4.630 -58 G HA3 3.720 -58 G C 171.740 -58 G CA 44.290 -58 G N 111.310 -59 V H 8.030 -59 V HA 4.700 -59 V HB 2.360 -59 V C 173.940 -59 V CA 60.490 -59 V CB 32.090 -59 V N 108.410 -60 G H 7.330 -60 G HA2 4.960 -60 G HA3 3.400 -60 G C 170.540 -60 G CA 43.990 -60 G N 108.210 -61 L H 8.690 -61 L HA 4.500 -61 L HB2 2.030 -61 L HB3 1.380 -61 L C 173.340 -61 L CA 54.590 -61 L CB 47.290 -61 L N 121.310 -62 A H 8.280 -62 A HA 5.220 -62 A HB 1.770 -62 A C 178.540 -62 A CA 49.090 -62 A CB 22.690 -62 A N 126.610 -63 A H 8.320 -63 A CA 56.690 -63 A CB 15.690 -63 A N 125.010 -64 P HA 3.790 -64 P HB2 2.550 -64 P HB3 1.320 -64 P C 177.440 -64 P CA 66.790 -64 P CB 31.990 -65 Q H 8.080 -65 Q HA 3.830 -65 Q HB2 2.040 -65 Q HB3 2.040 -65 Q C 176.240 -65 Q CA 58.490 -65 Q CB 31.490 -65 Q N 108.710 -66 I H 7.970 -66 I HA 5.200 -66 I HB 2.100 -66 I C 175.740 -66 I CA 59.690 -66 I CB 36.190 -66 I N 111.310 -67 N H 7.950 -67 N HA 4.310 -67 N HB2 3.570 -67 N HB3 2.090 -67 N C 174.240 -67 N CA 52.790 -67 N CB 37.990 -67 N N 116.810 -68 I H 7.420 -68 I HA 3.810 -68 I CA 59.690 -68 I CB 38.790 -68 I N 118.810 -69 S HA 4.440 -69 S HB2 4.110 -69 S C 175.740 -69 S CA 56.590 -69 S CB 61.290 -70 K H 8.370 -70 K HA 5.420 -70 K HB2 1.970 -70 K HB3 1.320 -70 K C 177.040 -70 K CA 54.290 -70 K CB 37.990 -70 K N 123.010 -71 R H 7.910 -71 R HA 4.370 -71 R HB2 1.970 -71 R HB3 1.970 -71 R C 172.440 -71 R CA 56.690 -71 R CB 28.390 -71 R N 120.810 -72 M H 8.090 -72 M HA 5.610 -72 M HB2 1.970 -72 M HB3 1.970 -72 M C 174.840 -72 M CA 54.090 -72 M CB 35.890 -72 M N 121.910 -73 I H 8.930 -73 I HA 5.220 -73 I HB 1.770 -73 I C 171.440 -73 I CA 58.990 -73 I CB 42.390 -73 I N 114.810 -74 A H 9.090 -74 A HA 5.480 -74 A HB 1.190 -74 A C 174.440 -74 A CA 50.190 -74 A CB 21.190 -74 A N 124.410 -75 V H 8.760 -75 V HA 4.500 -75 V HB 1.450 -75 V C 173.140 -75 V CA 61.190 -75 V CB 36.590 -75 V N 120.410 -76 L H 8.880 -76 L HA 5.290 -76 L HB2 1.860 -76 L HB3 1.180 -76 L C 175.040 -76 L CA 53.990 -76 L CB 44.390 -76 L N 130.110 -77 I H 9.300 -77 I HA 4.800 -77 I HB 2.090 -77 I CA 57.690 -77 I CB 41.590 -77 I N 125.510 -78 P HA 4.500 -78 P HB2 2.420 -78 P HB3 2.030 -78 P C 176.140 -78 P CA 63.090 -78 P CB 32.090 -79 D H 7.810 -79 D HA 4.770 -79 D HB2 2.750 -79 D HB3 2.620 -79 D C 176.440 -79 D CA 54.290 -79 D CB 41.390 -79 D N 116.410 -80 D H 8.880 -80 D HA 4.570 -80 D HB2 3.270 -80 D HB3 2.750 -80 D C 176.540 -80 D CA 53.490 -80 D CB 40.590 -80 D N 127.910 -81 G H 9.460 -81 G HA2 4.570 -81 G HA3 3.590 -81 G C 175.040 -81 G CA 44.690 -81 G N 111.310 -82 S H 8.930 -82 S HA 4.630 -82 S HB2 4.110 -82 S HB3 3.980 -82 S C 175.540 -82 S CA 58.190 -82 S CB 64.890 -82 S N 117.310 -83 G H 9.510 -83 G HA2 4.370 -83 G HA3 3.850 -83 G C 174.240 -83 G CA 44.990 -83 G N 113.510 -84 K H 7.630 -84 K HA 4.630 -84 K HB2 1.770 -84 K HB3 1.710 -84 K C 174.140 -84 K CA 54.790 -84 K CB 33.390 -84 K N 121.010 -85 S H 7.890 -85 S HA 4.830 -85 S HB2 4.110 -85 S HB3 3.980 -85 S C 173.340 -85 S CA 55.890 -85 S CB 65.690 -85 S N 116.410 -86 Y H 8.840 -86 Y HA 4.700 -86 Y HB2 3.140 -86 Y HB3 3.010 -86 Y C 173.040 -86 Y CA 57.190 -86 Y CB 40.090 -86 Y N 118.410 -87 D H 7.780 -87 D HA 5.290 -87 D HB2 2.680 -87 D HB3 2.290 -87 D C 175.140 -87 D CA 51.990 -87 D CB 40.590 -87 D N 126.810 -88 Y H 9.060 -88 Y HA 5.090 -88 Y HB2 3.010 -88 Y HB3 2.620 -88 Y C 174.540 -88 Y CA 57.690 -88 Y CB 43.990 -88 Y N 118.810 -89 M H 8.450 -89 M HA 5.030 -89 M HB2 2.490 -89 M HB3 1.840 -89 M C 175.140 -89 M CA 55.090 -89 M CB 34.090 -89 M N 122.810 -90 L H 8.980 -90 L HA 5.420 -90 L HB2 1.640 -90 L HB3 1.250 -90 L C 174.840 -90 L CA 52.790 -90 L CB 46.290 -90 L N 118.610 -91 V H 9.320 -91 V HA 5.350 -91 V HB 2.290 -91 V C 174.340 -91 V CA 59.490 -91 V CB 33.590 -91 V N 118.610 -92 N H 9.060 -92 N HA 5.090 -92 N HB2 3.420 -92 N HB3 2.330 -92 N CA 57.590 -92 N CB 43.990 -92 N N 118.810 -93 P HA 5.090 -93 P HB2 1.710 -93 P HB3 1.710 -93 P C 177.140 -93 P CA 62.990 -93 P CB 32.190 -94 K H 9.220 -94 K HA 4.580 -94 K HB2 2.280 -94 K HB3 2.280 -94 K C 174.740 -94 K CA 55.490 -94 K CB 36.390 -94 K N 121.010 -95 I H 8.950 -95 I HA 4.440 -95 I HB 1.900 -95 I C 176.640 -95 I CA 62.290 -95 I CB 37.890 -95 I N 124.210 -96 V H 8.670 -96 V HA 4.450 -96 V HB 2.280 -96 V C 175.840 -96 V CA 61.990 -96 V CB 32.490 -96 V N 122.410 -97 S H 7.610 -97 S HA 5.240 -97 S HB2 3.860 -97 S HB3 3.660 -97 S CA 57.590 -97 S CB 65.090 -97 S N 114.410 -101 Q HA 4.370 -101 Q HB2 2.160 -101 Q HB3 2.160 -101 Q C 176.440 -101 Q CA 57.290 -101 Q CB 29.890 -102 E H 9.100 -102 E HA 5.420 -102 E HB2 2.230 -102 E HB3 2.230 -102 E C 175.640 -102 E CA 55.490 -102 E CB 34.790 -102 E N 127.910 -103 A H 9.380 -103 A HA 5.680 -103 A HB 1.190 -103 A C 175.440 -103 A CA 50.590 -103 A CB 24.190 -103 A N 122.210 -104 Y H 8.140 -104 Y HA 4.550 -104 Y HB2 3.320 -104 Y HB3 2.380 -104 Y CA 56.590 -104 Y CB 40.990 -104 Y N 113.110 -106 P HA 4.500 -106 P HB2 2.490 -106 P HB3 2.230 -106 P C 176.340 -106 P CA 64.990 -106 P CB 31.990 -107 T H 7.290 -107 T HA 4.570 -107 T HB 4.370 -107 T C 175.540 -107 T CA 60.990 -107 T CB 69.190 -107 T N 104.710 -108 G H 7.360 -108 G HA2 4.700 -108 G HA3 4.370 -108 G C 173.540 -108 G CA 45.190 -108 G N 109.510 -109 E H 8.650 -109 E HA 4.440 -109 E HB2 1.770 -109 E HB3 1.770 -109 E C 174.540 -109 E CA 55.490 -109 E CB 33.490 -109 E N 117.310 -110 G H 7.410 -110 G HA2 4.050 -110 G HA3 3.590 -110 G C 172.640 -110 G CA 43.390 -110 G N 104.410 -111 C H 9.040 -111 C HA 4.500 -111 C HB2 2.940 -111 C HB3 2.940 -111 C C 176.040 -111 C CA 61.090 -111 C CB 31.790 -111 C N 120.210 -112 L H 9.500 -112 L HA 4.240 -112 L HB2 1.640 -112 L HB3 1.640 -112 L C 176.740 -112 L CA 58.490 -112 L CB 42.590 -112 L N 131.210 -113 S H 8.350 -113 S HA 4.700 -113 S HB2 4.110 -113 S HB3 4.110 -113 S C 171.940 -113 S CA 60.490 -113 S CB 65.290 -113 S N 110.610 -114 V H 8.220 -114 V HA 4.370 -114 V HB 2.160 -114 V C 174.840 -114 V CA 61.590 -114 V CB 33.890 -114 V N 121.910 -115 D H 9.100 -115 D HA 4.700 -115 D HB2 2.810 -115 D HB3 2.550 -115 D C 176.140 -115 D CA 56.090 -115 D CB 41.590 -115 D N 128.410 -116 D H 7.700 -116 D HA 4.770 -116 D HB2 2.620 -116 D HB3 2.490 -116 D C 174.740 -116 D CA 52.990 -116 D CB 41.890 -116 D N 118.410 -117 N H 8.510 -117 N HA 4.770 -117 N HB2 2.750 -117 N HB3 2.750 -117 N C 174.840 -117 N CA 52.990 -117 N CB 38.490 -117 N N 118.810 -118 V H 8.380 -118 V HA 4.110 -118 V HB 2.230 -118 V C 174.940 -118 V CA 62.090 -118 V CB 32.790 -118 V N 125.510 -119 A H 8.530 -119 A HA 4.570 -119 A HB 1.320 -119 A C 176.940 -119 A CA 51.190 -119 A CB 19.790 -119 A N 130.810 -120 G H 8.220 -120 G HA2 4.500 -120 G HA3 3.530 -120 G C 171.940 -120 G CA 44.390 -120 G N 107.110 -121 L H 8.110 -121 L HA 4.370 -121 L HB2 1.900 -121 L HB3 1.380 -121 L C 176.340 -121 L CA 53.990 -121 L CB 42.790 -121 L N 117.510 -122 V H 9.210 -122 V HA 3.920 -122 V HB 2.100 -122 V C 175.240 -122 V CA 61.190 -122 V CB 32.190 -122 V N 123.910 -123 H H 8.790 -123 H HA 4.570 -123 H HB2 2.810 -123 H HB3 2.810 -123 H C 175.240 -123 H CA 59.090 -123 H CB 28.290 -123 H N 125.710 -124 R H 9.030 -124 R HA 4.500 -124 R HB2 1.640 -124 R HB3 1.320 -124 R C 175.240 -124 R CA 52.890 -124 R CB 33.390 -124 R N 123.010 -125 H H 8.290 -125 H HA 4.770 -125 H HB2 2.680 -125 H HB3 2.680 -125 H C 176.740 -125 H CA 57.590 -125 H CB 29.890 -125 H N 118.910 -126 N H 8.680 -126 N HA 4.440 -126 N HB2 2.490 -126 N HB3 2.290 -126 N C 173.440 -126 N CA 55.490 -126 N CB 39.490 -126 N N 119.310 -127 R H 8.130 -127 R HA 5.350 -127 R HB2 1.900 -127 R HB3 1.900 -127 R C 176.340 -127 R CA 53.990 -127 R CB 33.490 -127 R N 112.410 -128 I H 8.350 -128 I HA 5.220 -128 I HB 1.900 -128 I C 174.240 -128 I CA 59.390 -128 I CB 43.390 -128 I N 112.610 -129 T H 8.280 -129 T HA 5.290 -129 T HB 3.850 -129 T C 174.240 -129 T CA 61.090 -129 T CB 69.890 -129 T N 117.710 -130 I H 9.230 -130 I HA 5.220 -130 I HB 1.450 -130 I C 174.840 -130 I CA 57.690 -130 I CB 41.090 -130 I N 124.810 -131 K H 8.840 -131 K HA 5.290 -131 K HB2 1.900 -131 K HB3 1.640 -131 K C 175.040 -131 K CA 54.790 -131 K CB 35.390 -131 K N 124.410 -132 A H 9.060 -132 A HA 4.830 -132 A HB 1.320 -132 A C 175.140 -132 A CA 50.390 -132 A CB 24.290 -132 A N 125.310 -133 K H 8.660 -133 K HA 5.680 -133 K HB2 1.770 -133 K HB3 1.710 -133 K C 175.740 -133 K CA 53.090 -133 K CB 35.690 -133 K N 119.110 -134 D H 8.560 -134 D HA 5.290 -134 D HB2 3.980 -134 D HB3 2.680 -134 D C 177.840 -134 D CA 51.390 -134 D CB 41.090 -134 D N 120.410 -135 I H 8.540 -135 I HA 3.850 -135 I HB 1.900 -135 I C 175.640 -135 I CA 64.390 -135 I CB 39.090 -135 I N 114.010 -136 E H 7.660 -136 E HA 4.500 -136 E HB2 2.360 -136 E HB3 1.900 -136 E C 177.340 -136 E CA 54.590 -136 E CB 29.490 -136 E N 117.710 -137 G H 8.560 -137 G HA2 4.310 -137 G HA3 3.460 -137 G C 174.140 -137 G CA 45.290 -137 G N 108.410 -138 N H 8.970 -138 N HA 4.770 -138 N HB2 2.880 -138 N HB3 2.680 -138 N C 175.340 -138 N CA 52.790 -138 N CB 38.490 -138 N N 120.610 -139 D H 8.700 -139 D HA 4.900 -139 D HB2 2.620 -139 D HB3 2.620 -139 D C 175.640 -139 D CA 55.590 -139 D CB 41.890 -139 D N 120.610 -140 I H 8.720 -140 I HA 4.570 -140 I HB 1.640 -140 I C 173.940 -140 I CA 58.690 -140 I CB 40.890 -140 I N 122.410 -141 Q H 8.380 -141 Q HA 4.960 -141 Q HB2 1.770 -141 Q HB3 1.770 -141 Q C 174.640 -141 Q CA 55.090 -141 Q CB 31.290 -141 Q N 125.910 -142 L H 8.660 -142 L HA 4.770 -142 L HB2 1.050 -142 L C 174.640 -142 L CA 52.990 -142 L CB 45.790 -142 L N 124.210 -143 R H 8.630 -143 R HA 4.960 -143 R HB2 1.770 -143 R HB3 1.770 -143 R C 175.340 -143 R CA 55.090 -143 R CB 30.290 -143 R N 124.610 -144 L H 8.700 -144 L HA 5.610 -144 L HB2 1.710 -144 L HB3 1.710 -144 L C 175.440 -144 L CA 53.190 -144 L CB 46.990 -144 L N 123.910 -145 K H 8.530 -145 K HA 5.740 -145 K HB2 1.710 -145 K HB3 1.710 -145 K C 176.940 -145 K CA 53.990 -145 K CB 36.990 -145 K N 120.610 -146 G H 8.810 -146 G HA2 4.050 -146 G HA3 3.530 -146 G C 175.040 -146 G CA 46.090 -146 G N 110.610 -147 Y H 9.710 -147 Y HA 4.350 -147 Y HB2 3.810 -147 Y HB3 3.120 -147 Y CA 62.990 -147 Y CB 35.790 -147 Y N 125.710 -148 P HA 3.660 -148 P HB2 1.380 -148 P HB3 1.120 -148 P C 178.240 -148 P CA 65.690 -148 P CB 30.190 -149 A H 6.540 -149 A HA 3.720 -149 A HB 1.190 -149 A C 181.040 -149 A CA 55.090 -149 A CB 17.190 -149 A N 116.810 -150 I H 8.130 -150 I HA 3.400 -150 I HB 1.840 -150 I C 176.640 -150 I CA 66.190 -150 I CB 36.990 -150 I N 123.910 -151 V H 7.730 -151 V HA 3.400 -151 V HB 1.640 -151 V C 178.840 -151 V CA 66.490 -151 V CB 31.790 -151 V N 119.710 -152 F H 8.260 -152 F HA 3.790 -152 F HB2 2.940 -152 F HB3 2.490 -152 F C 178.740 -152 F CA 63.090 -152 F CB 39.090 -152 F N 115.110 -153 Q H 7.910 -153 Q HA 3.920 -153 Q HB2 2.290 -153 Q HB3 2.160 -153 Q C 177.240 -153 Q CA 59.990 -153 Q CB 30.490 -153 Q N 116.610 -154 H H 8.390 -154 H HA 4.050 -154 H HB2 3.660 -154 H HB3 3.140 -154 H C 178.240 -154 H CA 59.390 -154 H CB 27.790 -154 H N 119.910 -155 E H 8.310 -155 E HA 4.700 -155 E C 179.140 -155 E CA 58.890 -155 E CB 29.090 -155 E N 117.710 -156 I H 8.750 -156 I HA 3.530 -156 I HB 1.900 -156 I C 178.840 -156 I CA 66.690 -156 I CB 37.390 -156 I N 120.210 -157 D H 8.350 -157 D HA 4.460 -157 D HB2 3.060 -157 D HB3 2.420 -157 D C 180.740 -157 D CA 56.990 -157 D CB 38.690 -157 D N 120.510 -158 H H 7.380 -158 H HA 4.780 -158 H HB2 2.620 -158 H HB3 2.620 -158 H C 180.240 -158 H CA 58.990 -158 H CB 29.190 -158 H N 114.610 -159 L H 8.170 -159 L HA 4.110 -159 L HB2 1.430 -159 L HB3 1.430 -159 L C 176.040 -159 L CA 55.990 -159 L CB 39.990 -159 L N 116.410 -160 N H 7.690 -160 N HA 5.160 -160 N HB2 3.270 -160 N HB3 2.750 -160 N C 174.540 -160 N CA 51.590 -160 N CB 39.690 -160 N N 116.010 -161 G H 7.630 -161 G HA2 4.110 -161 G HA3 3.590 -161 G C 173.240 -161 G CA 46.690 -161 G N 108.910 -162 V H 7.640 -162 V HA 3.720 -162 V HB 1.630 -162 V C 175.040 -162 V CA 62.290 -162 V CB 33.990 -162 V N 120.810 -163 M H 7.510 -163 M C 178.840 -163 M CA 51.090 -163 M CB 33.290 -163 M N 124.610 -164 F H 8.390 -164 F C 175.440 -164 F CA 60.390 -164 F CB 33.290 -164 F N 118.210 -165 Y H 5.060 -165 Y HA 3.980 -165 Y HB2 3.010 -165 Y HB3 3.010 -165 Y C 177.140 -165 Y CA 55.790 -165 Y N 112.410 -166 D H 7.580 -166 D HA 4.180 -166 D HB2 2.490 -166 D HB3 2.490 -166 D C 177.340 -166 D CA 56.290 -166 D CB 39.990 -166 D N 126.810 -167 H H 7.190 -167 H HA 4.570 -167 H HB2 3.460 -167 H HB3 3.460 -167 H C 176.240 -167 H CA 55.490 -167 H CB 32.990 -167 H N 113.510 -168 I H 7.200 -168 I HA 3.980 -168 I HB 1.770 -168 I C 176.240 -168 I CA 62.290 -168 I CB 38.790 -168 I N 121.510 -169 D H 9.210 -169 D HA 4.500 -169 D HB2 2.810 -169 D HB3 2.680 -169 D C 176.240 -169 D CA 54.290 -169 D CB 41.890 -169 D N 131.210 -170 K H 8.380 -170 K HA 3.980 -170 K HB2 1.840 -170 K HB3 1.840 -170 K C 177.640 -170 K CA 58.190 -170 K CB 32.090 -170 K N 123.710 -171 D H 8.100 -171 D HA 4.570 -171 D HB2 2.490 -171 D HB3 2.160 -171 D C 176.340 -171 D CA 55.790 -171 D CB 41.590 -171 D N 117.310 -172 H H 8.080 -172 H CA 53.090 -172 H CB 28.990 -172 H N 116.410 -173 P HA 4.640 -173 P HB2 2.480 -173 P HB3 2.480 -173 P C 177.340 -173 P CA 65.490 -173 P CB 32.390 -174 L H 8.450 -174 L HA 4.700 -174 L HB2 2.290 -174 L HB3 1.700 -174 L C 175.840 -174 L CA 53.090 -174 L CB 41.290 -174 L N 116.210 -175 Q H 7.110 -175 Q CA 52.490 -175 Q CB 30.590 -175 Q N 121.310 -176 P HA 4.440 -176 P HB2 1.770 -176 P C 178.140 -176 P CA 61.290 -176 P CB 32.290 -177 H H 10.130 -177 H CA 53.090 -177 H CB 28.390 -177 H N 124.610 -178 T HA 3.980 -178 T C 173.940 -179 D H 8.940 -179 D HA 4.630 -179 D HB2 3.010 -179 D HB3 2.880 -179 D C 175.240 -179 D CA 55.390 -179 D CB 39.590 -179 D N 120.410 -180 A H 7.730 -180 A HA 4.770 -180 A HB 1.640 -180 A C 177.140 -180 A CA 51.190 -180 A CB 21.390 -180 A N 122.410 -181 V H 8.930 -181 V HA 4.180 -181 V HB 2.050 -181 V C 174.040 -181 V CA 61.290 -181 V CB 33.390 -181 V N 121.910 -182 E H 8.290 -182 E HA 3.300 -182 E HB2 1.870 -182 E HB3 1.870 -182 E C 175.940 -182 E CA 55.090 -182 E CB 30.290 -182 E N 126.810 -183 V H 8.010 -183 V C 179.340 -183 V CA 61.390 -183 V CB 32.590 -183 V N 126.910 - -S2 -1 0.820744900825 M -2 0.825623293855 L -3 0.835624769007 T -4 0.842675210276 M -5 0.849338705238 K -6 0.848469064478 D -7 0.858949597247 I -8 0.864518121729 I -9 0.881117718855 R -10 0.88495194935 D -11 0.892215528469 G -12 0.900763176708 H -13 0.902795499435 P -14 0.904845917409 T -15 0.87728020431 L -16 0.851523323925 R -17 0.778608513003 Q -18 0.693301075302 K -19 0.648126207471 A -20 0.66950406662 A -21 0.723679601579 E -22 0.764454623915 L -23 0.750507242041 E -24 0.75277133529 L -25 0.754556175933 P -26 0.786141200539 L -27 0.828096001091 T -28 0.872072379652 K -29 0.902977204592 E -30 0.912533824439 E -31 0.913332331081 K -32 0.905076560985 E -33 0.889729703064 T -34 0.871046440582 L -35 0.867900072038 I -36 0.872451477891 A -37 0.883673877504 M -38 0.883749749706 R -39 0.881542727845 E -40 0.88503370809 F -41 0.89311771564 L -42 0.896072989207 V -43 0.871364863798 N -44 0.820621974076 S -45 0.803047033092 Q -46 0.800102883994 D -47 0.8388116617 E -48 0.855356208568 E -49 0.881202101805 I -50 0.887645477052 A -51 0.881846714254 K -52 0.862293077886 R -53 0.841284472534 Y -54 0.835317827042 G -55 0.827122326777 L -56 0.821724173016 R -57 0.822926652128 S -58 0.851678333317 G -59 0.88521977898 V -60 0.907277943785 G -61 0.909613544728 L -62 0.91082380656 A -63 0.909252717774 A -64 0.90470797708 P -65 0.894914648401 Q -66 0.884088681293 I -67 0.856646289407 N -68 0.846715460819 I -69 0.838828457069 S -70 0.861963409573 K -71 0.881222397798 R -72 0.911476668422 M -73 0.92764326305 I -74 0.929829416269 A -75 0.917297238001 V -76 0.896036949392 L -77 0.862443975244 I -78 0.812178641586 P -79 0.792498976649 D -80 0.776531009263 D -81 0.772820105647 G -82 0.753721421373 S -83 0.765385581624 G -84 0.79899711391 K -85 0.835154455262 S -86 0.852726413065 Y -87 0.852964282185 D -88 0.866368914096 Y -89 0.882869443936 M -90 0.911335194081 L -91 0.916559142188 V -92 0.903770382537 N -93 0.860255053972 P -94 0.813711741385 K -95 0.787297847512 I -96 0.796472754803 V -97 0.830872315869 S -114 0.768585717727 V -118 0.70802258603 V -154 0.930488222989 H - -pH -7.40 diff --git a/train_model/shifts/A004_bmr6597.tab b/train_model/shifts/A004_bmr6597.tab deleted file mode 100644 index 67831c3..0000000 --- a/train_model/shifts/A004_bmr6597.tab +++ /dev/null @@ -1,1410 +0,0 @@ -DATA SEQUENCE AMDNVCQPTEFISRHNIEGIFTFVDHRCVATVGYQPQELLGKNIVEFCHPEDQQLLRDSFQQVVKLKGQVLSVMFRFRSKNQEWLWMRTSSFTFQNPYSDEIEYIICTNTNVKNSSQE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -353 A HA 3.870 -353 A HB 1.400 -353 A C 178.200 -353 A CA 53.320 -353 A CB 19.130 -354 M H 8.530 -354 M HA 4.510 -354 M HB2 2.120 -354 M HB3 1.960 -354 M HG2 2.570 -354 M HG3 2.460 -354 M C 176.060 -354 M CA 55.110 -354 M CB 32.150 -354 M CG 32.120 -354 M N 116.900 -355 D H 8.000 -355 D HA 4.540 -355 D HB2 2.860 -355 D HB3 2.650 -355 D C 175.880 -355 D CA 54.630 -355 D CB 41.010 -355 D N 119.750 -356 N H 8.330 -356 N HA 4.710 -356 N HB2 2.830 -356 N HB3 2.750 -356 N HD21 7.570 -356 N HD22 6.930 -356 N C 175.020 -356 N CA 53.220 -356 N CB 38.680 -356 N CG 177.070 -356 N N 117.650 -356 N ND2 112.210 -357 V H 7.980 -357 V HA 4.120 -357 V HB 2.100 -357 V HG1 0.920 -357 V HG2 0.940 -357 V C 175.970 -357 V CA 62.390 -357 V CB 32.500 -357 V CG1 21.370 -357 V CG2 20.590 -357 V N 119.250 -358 C H 8.430 -358 C HA 4.480 -358 C HB2 2.920 -358 C HB3 2.880 -358 C CA 58.440 -358 C CB 27.800 -358 C N 122.350 -359 Q H 8.470 -359 Q HA 4.630 -359 Q HB2 2.090 -359 Q HB3 1.940 -359 Q HG2 2.390 -359 Q HG3 2.390 -359 Q HE21 7.540 -359 Q HE22 6.850 -359 Q CA 53.560 -359 Q CB 28.820 -359 Q CG 33.240 -359 Q CD 180.200 -359 Q NE2 111.900 -360 P HA 4.580 -360 P HB2 2.340 -360 P HB3 1.910 -360 P HG2 2.040 -360 P HG3 2.040 -360 P HD2 3.810 -360 P HD3 3.640 -360 P C 176.450 -360 P CA 63.050 -360 P CB 32.460 -360 P CG 27.510 -360 P CD 50.590 -361 T H 8.550 -361 T HA 4.430 -361 T HB 4.490 -361 T HG2 1.250 -361 T C 172.530 -361 T CA 61.060 -361 T CB 69.520 -361 T CG2 22.100 -361 T N 112.920 -362 E H 7.750 -362 E HA 5.560 -362 E HB2 1.990 -362 E HB3 1.940 -362 E HG2 1.750 -362 E HG3 1.750 -362 E CA 53.670 -362 E CB 34.660 -362 E CG 34.660 -362 E N 120.590 -363 F H 8.330 -363 F HA 5.100 -363 F HB2 3.050 -363 F HB3 2.680 -363 F HD1 7.170 -363 F HD2 7.170 -363 F HE1 6.950 -363 F HE2 6.950 -363 F HZ 6.950 -363 F CA 55.520 -363 F CB 42.270 -363 F CD1 131.920 -363 F CD2 131.920 -363 F CE1 130.430 -363 F CE2 130.430 -363 F CZ 130.430 -364 I HA 5.120 -364 I HB 1.890 -364 I HG12 1.430 -364 I HG13 1.220 -364 I HG2 0.930 -364 I HD1 0.800 -364 I C 174.580 -364 I CA 59.550 -364 I CB 39.810 -364 I CG1 28.670 -364 I CG2 17.490 -364 I CD1 13.730 -365 S H 9.580 -365 S HA 5.360 -365 S HB2 4.400 -365 S HB3 4.070 -365 S C 173.180 -365 S CA 56.720 -365 S CB 66.140 -365 S N 118.560 -366 R H 8.820 -366 R HA 5.790 -366 R HB2 1.580 -366 R HB3 1.580 -366 R HG2 1.430 -366 R HG3 1.430 -366 R HD2 1.910 -366 R HD3 1.910 -366 R HE 5.820 -366 R C 175.590 -366 R CA 54.170 -366 R CB 34.510 -366 R CG 27.810 -366 R CD 42.820 -366 R N 116.410 -367 H H 9.470 -367 H HA 5.810 -367 H HB2 2.960 -367 H HB3 2.760 -367 H HD1 9.460 -367 H HD2 6.700 -367 H HE1 7.040 -367 H C 176.320 -367 H CA 54.020 -367 H CB 34.040 -367 H CD2 129.240 -367 H CE1 129.640 -367 H N 119.850 -367 H ND1 162.040 -368 N H 8.100 -368 N HA 5.150 -368 N HB2 3.740 -368 N HB3 2.910 -368 N HD21 7.840 -368 N HD22 6.640 -368 N C 176.870 -368 N CA 51.020 -368 N CB 37.960 -368 N N 117.870 -368 N ND2 111.190 -369 I H 8.070 -369 I HA 3.890 -369 I HB 2.010 -369 I HG12 1.430 -369 I HG13 1.320 -369 I HG2 0.970 -369 I HD1 0.890 -369 I C 175.780 -369 I CA 64.350 -369 I CB 37.800 -369 I CG1 27.350 -369 I CG2 18.110 -369 I CD1 14.080 -369 I N 112.090 -370 E H 7.280 -370 E HA 4.270 -370 E HB2 2.070 -370 E HB3 2.070 -370 E HG2 2.260 -370 E HG3 2.220 -370 E C 177.210 -370 E CA 56.500 -370 E CG 36.750 -370 E N 115.140 -371 G H 7.980 -371 G HA2 4.330 -371 G HA3 2.890 -371 G C 176.210 -371 G CA 44.240 -371 G N 104.100 -372 I H 8.090 -372 I HA 4.200 -372 I HB 1.820 -372 I HG12 1.490 -372 I HG13 1.190 -372 I HG2 0.730 -372 I HD1 0.790 -372 I C 177.470 -372 I CA 60.730 -372 I CB 36.630 -372 I CG1 28.090 -372 I CG2 16.840 -372 I CD1 11.370 -372 I N 126.340 -373 F H 9.010 -373 F HA 4.160 -373 F HB2 3.580 -373 F HB3 2.420 -373 F HD1 7.490 -373 F HD2 7.490 -373 F HE1 7.330 -373 F HE2 7.330 -373 F HZ 5.550 -373 F C 177.160 -373 F CA 59.010 -373 F CB 40.660 -373 F CD1 134.270 -373 F CD2 134.270 -373 F CE1 129.980 -373 F CE2 129.980 -373 F CZ 136.110 -373 F N 123.490 -374 T H 9.690 -374 T HA 4.500 -374 T HB 4.390 -374 T HG2 1.200 -374 T C 174.970 -374 T CA 61.490 -374 T CB 69.110 -374 T CG2 21.410 -374 T N 117.110 -375 F H 7.780 -375 F HA 4.470 -375 F HB2 3.360 -375 F HB3 2.420 -375 F HD1 7.060 -375 F HD2 7.060 -375 F HE1 7.200 -375 F HE2 7.200 -375 F C 173.370 -375 F CA 58.910 -375 F CB 42.340 -375 F CD1 130.810 -375 F CD2 130.810 -375 F CE1 130.910 -375 F CE2 130.910 -375 F N 122.600 -376 V H 7.590 -376 V HA 4.420 -376 V HB 1.760 -376 V HG1 0.810 -376 V HG2 0.760 -376 V CA 61.210 -376 V CB 34.960 -376 V CG1 23.080 -376 V CG2 21.760 -376 V N 124.790 -377 D H 8.150 -377 D HA 4.540 -377 D HB2 3.380 -377 D HB3 3.030 -377 D CA 53.330 -377 D CB 42.470 -378 H H 8.480 -378 H HA 4.280 -378 H HB2 3.370 -378 H HB3 3.240 -378 H HD2 7.110 -378 H C 177.110 -378 H CA 58.920 -378 H CB 29.930 -378 H CD2 119.200 -379 R H 8.950 -379 R HA 4.290 -379 R HB2 2.110 -379 R HB3 2.300 -379 R HG2 1.740 -379 R HG3 1.740 -379 R HD2 3.420 -379 R HD3 3.420 -379 R C 178.020 -379 R CA 58.410 -379 R CB 30.060 -379 R CD 43.680 -379 R N 121.850 -380 C H 8.340 -380 C HA 3.190 -380 C HB2 1.760 -380 C HB3 1.570 -380 C HG 2.710 -380 C C 175.320 -380 C CA 60.030 -380 C CB 25.470 -380 C N 119.470 -381 V H 7.200 -381 V HA 3.320 -381 V HB 1.960 -381 V HG1 0.960 -381 V HG2 0.770 -381 V C 178.200 -381 V CA 65.910 -381 V CB 31.230 -381 V CG1 22.540 -381 V CG2 20.860 -381 V N 124.480 -382 A H 7.510 -382 A HA 4.110 -382 A HB 1.460 -382 A C 178.310 -382 A CA 53.690 -382 A CB 19.180 -382 A N 120.200 -383 T H 7.450 -383 T HA 4.140 -383 T HB 3.840 -383 T HG2 1.180 -383 T C 175.620 -383 T CA 65.110 -383 T CB 68.660 -383 T CG2 22.090 -383 T N 109.270 -384 V H 7.990 -384 V HA 4.530 -384 V HB 2.500 -384 V HG1 0.340 -384 V HG2 0.510 -384 V C 175.410 -384 V CA 60.480 -384 V CG1 22.760 -384 V CG2 20.230 -385 G H 7.460 -385 G HA2 4.110 -385 G HA3 3.840 -385 G C 173.590 -385 G CA 46.460 -385 G N 109.450 -386 Y H 6.170 -386 Y HA 4.390 -386 Y HB2 2.960 -386 Y HB3 1.810 -386 Y HD1 6.870 -386 Y HD2 6.870 -386 Y HE1 7.250 -386 Y HE2 7.250 -386 Y CA 57.360 -386 Y CB 40.440 -386 Y CD1 132.510 -386 Y CD2 132.770 -386 Y CE1 117.870 -386 Y CE2 117.870 -386 Y N 116.530 -387 Q H 9.080 -387 Q HA 4.240 -387 Q HB2 2.350 -387 Q HB3 1.610 -387 Q HG2 2.460 -387 Q HG3 2.460 -387 Q HE21 7.610 -387 Q HE22 6.820 -387 Q CA 53.600 -387 Q CB 27.360 -387 Q CG 33.310 -387 Q NE2 112.980 -388 P HA 3.670 -388 P HB2 2.080 -388 P HB3 1.800 -388 P HG2 1.960 -388 P HG3 1.700 -388 P HD2 3.750 -388 P HD3 3.330 -388 P C 178.300 -388 P CA 66.310 -388 P CB 31.540 -388 P CG 27.460 -388 P CD 49.330 -389 Q H 8.880 -389 Q HA 3.920 -389 Q HB2 2.050 -389 Q HB3 2.050 -389 Q HG2 2.420 -389 Q HG3 2.350 -389 Q HE21 7.610 -389 Q HE22 6.930 -389 Q C 176.770 -389 Q CA 58.390 -389 Q CB 27.260 -389 Q CG 33.300 -389 Q CD 180.490 -389 Q N 112.060 -389 Q NE2 111.900 -390 E H 7.800 -390 E HA 4.140 -390 E HB2 2.420 -390 E HB3 2.220 -390 E HG2 2.250 -390 E HG3 2.250 -390 E C 175.440 -390 E CA 57.490 -390 E CB 30.840 -390 E CG 38.860 -390 E N 116.750 -391 L H 6.910 -391 L HA 3.910 -391 L HB2 0.980 -391 L HB3 -0.340 -391 L HG 0.760 -391 L HD1 -0.580 -391 L HD2 0.060 -391 L C 176.020 -391 L CA 55.130 -391 L CB 42.510 -391 L CG 26.010 -391 L CD1 22.510 -391 L CD2 25.330 -391 L N 116.230 -392 L H 7.290 -392 L HA 3.650 -392 L HB2 1.500 -392 L HB3 1.330 -392 L HG 1.510 -392 L HD1 0.740 -392 L HD2 0.610 -392 L C 177.740 -392 L CA 56.440 -392 L CG 26.700 -392 L CD1 24.630 -392 L CD2 22.930 -392 L N 115.540 -393 G H 8.610 -393 G HA2 4.330 -393 G HA3 3.530 -393 G C 173.890 -393 G CA 45.400 -393 G N 108.500 -394 K H 8.290 -394 K HA 4.730 -394 K HB2 1.950 -394 K HB3 2.270 -394 K HG2 1.360 -394 K HG3 1.440 -394 K HD2 1.660 -394 K HD3 1.780 -394 K HE2 2.990 -394 K C 175.160 -394 K CA 54.370 -394 K CB 34.250 -394 K CG 25.510 -394 K CD 28.860 -394 K CE 42.370 -394 K N 119.650 -395 N H 9.480 -395 N HA 4.540 -395 N HB2 2.770 -395 N HB3 2.560 -395 N HD21 6.770 -395 N HD22 7.620 -395 N C 177.050 -395 N CA 53.510 -395 N CB 40.040 -395 N N 121.700 -395 N ND2 112.730 -396 I H 7.670 -396 I HA 4.330 -396 I HB 1.290 -396 I HG12 1.710 -396 I HG13 1.310 -396 I HG2 0.550 -396 I HD1 0.930 -396 I C 175.580 -396 I CA 64.950 -396 I CB 38.040 -396 I CG1 28.800 -396 I CG2 14.890 -396 I CD1 13.030 -396 I N 128.130 -397 V H 8.660 -397 V HA 3.520 -397 V HB 1.830 -397 V HG1 0.800 -397 V HG2 0.060 -397 V C 177.810 -397 V CA 65.440 -397 V CB 31.220 -397 V CG1 21.860 -397 V CG2 26.400 -397 V N 118.700 -398 E H 7.870 -398 E HA 3.970 -398 E HB2 1.960 -398 E HB3 1.780 -398 E HG2 2.120 -398 E HG3 2.120 -398 E C 177.400 -398 E CA 58.180 -398 E CB 28.900 -398 E CG 37.490 -398 E N 117.250 -399 F H 7.660 -399 F HA 4.150 -399 F HB2 2.300 -399 F HB3 2.300 -399 F HD1 7.200 -399 F HD2 7.200 -399 F HE1 6.820 -399 F HE2 6.820 -399 F HZ 6.940 -399 F C 172.830 -399 F CA 57.700 -399 F CB 39.460 -399 F CD1 131.600 -399 F CD2 131.800 -399 F CE1 130.110 -399 F CE2 130.110 -399 F CZ 128.960 -399 F N 116.650 -400 C H 7.400 -400 C HA 5.560 -400 C HB2 3.200 -400 C HB3 2.360 -400 C CA 56.800 -400 C CB 28.750 -400 C N 119.220 -401 H H 8.820 -401 H HA 3.790 -401 H HB2 2.600 -401 H HB3 1.890 -401 H HD2 4.220 -401 H HE1 7.410 -401 H HE2 7.430 -401 H CA 56.800 -401 H CB 32.210 -401 H CD2 115.550 -401 H CE1 137.260 -402 P HA 4.110 -402 P HB2 2.340 -402 P HB3 1.900 -402 P HG2 1.880 -402 P HG3 1.880 -402 P HD2 3.480 -402 P HD3 2.210 -402 P C 179.370 -402 P CA 66.020 -402 P CB 32.420 -402 P CG 27.330 -402 P CD 50.680 -403 E H 11.120 -403 E HA 4.150 -403 E HB2 2.030 -403 E HB3 1.920 -403 E HG2 2.440 -403 E HG3 2.440 -403 E C 177.550 -403 E CA 58.430 -403 E CB 29.250 -403 E CG 37.310 -403 E N 119.040 -404 D H 8.210 -404 D HA 4.970 -404 D HB2 3.160 -404 D HB3 2.840 -404 D C 175.670 -404 D CA 54.030 -404 D CB 43.450 -404 D N 117.220 -405 Q H 7.090 -405 Q HA 4.060 -405 Q HB2 2.040 -405 Q HB3 1.830 -405 Q HG2 2.900 -405 Q HG3 2.220 -405 Q HE21 7.230 -405 Q HE22 6.950 -405 Q C 177.460 -405 Q CA 60.300 -405 Q CB 28.300 -405 Q CG 35.450 -405 Q N 119.210 -405 Q NE2 111.060 -406 Q H 8.740 -406 Q HA 3.850 -406 Q HB2 2.100 -406 Q HB3 2.100 -406 Q HG2 2.410 -406 Q HG3 2.410 -406 Q HE21 7.950 -406 Q HE22 6.950 -406 Q C 177.310 -406 Q CA 58.850 -406 Q CB 27.340 -406 Q CG 33.200 -406 Q N 118.870 -406 Q NE2 116.090 -407 L H 7.880 -407 L HA 4.190 -407 L HB2 1.830 -407 L HB3 1.860 -407 L HG 1.730 -407 L HD1 1.110 -407 L HD2 1.080 -407 L C 180.270 -407 L CA 57.680 -407 L CB 41.430 -407 L CG 26.690 -407 L CD1 25.380 -407 L CD2 24.720 -407 L N 119.610 -408 L H 7.800 -408 L HA 3.960 -408 L HB2 1.670 -408 L HB3 1.100 -408 L HG 1.100 -408 L HD1 0.060 -408 L HD2 0.260 -408 L C 178.770 -408 L CA 57.740 -408 L CB 42.030 -408 L CG 26.210 -408 L CD1 26.170 -408 L CD2 22.740 -408 L N 121.470 -409 R H 8.630 -409 R HA 3.860 -409 R HB2 1.860 -409 R HB3 1.820 -409 R HG2 1.780 -409 R HG3 1.570 -409 R HD2 3.200 -409 R HD3 3.110 -409 R HE 7.270 -409 R C 180.000 -409 R CA 60.190 -409 R CB 30.140 -409 R CG 28.470 -409 R CD 43.330 -409 R N 119.290 -409 R NE 84.950 -410 D H 8.880 -410 D HA 4.390 -410 D HB2 2.880 -410 D HB3 2.630 -410 D C 178.920 -410 D CA 57.360 -410 D CB 40.020 -410 D N 119.100 -411 S H 7.980 -411 S HA 4.120 -411 S HB2 4.120 -411 S HB3 3.920 -411 S HG 5.200 -411 S C 175.820 -411 S CA 62.490 -411 S CB 62.710 -411 S N 116.640 -412 F H 7.850 -412 F HA 3.990 -412 F HB2 3.030 -412 F HB3 2.940 -412 F HD1 7.040 -412 F HD2 7.040 -412 F HE1 6.690 -412 F HE2 6.690 -412 F HZ 6.310 -412 F C 178.050 -412 F CA 61.780 -412 F CB 38.360 -412 F CD1 129.760 -412 F CD2 131.120 -412 F CE1 129.760 -412 F CE2 130.530 -412 F CZ 128.310 -412 F N 120.350 -413 Q H 7.710 -413 Q HA 4.120 -413 Q HB2 2.270 -413 Q HB3 2.180 -413 Q HG2 2.580 -413 Q HG3 2.400 -413 Q HE21 7.520 -413 Q HE22 6.870 -413 Q C 178.690 -413 Q CA 58.580 -413 Q CB 28.530 -413 Q CG 34.200 -413 Q CD 180.110 -413 Q N 116.340 -413 Q NE2 111.800 -414 Q H 8.250 -414 Q HA 4.080 -414 Q HB2 2.130 -414 Q HB3 2.030 -414 Q HG2 2.440 -414 Q HG3 2.440 -414 Q HE21 7.310 -414 Q HE22 6.800 -414 Q C 178.810 -414 Q CA 58.180 -414 Q CB 28.640 -414 Q CG 33.540 -414 Q CD 179.680 -414 Q N 118.290 -414 Q NE2 110.800 -415 V H 8.540 -415 V HA 3.740 -415 V HB 2.130 -415 V HG1 0.980 -415 V HG2 0.830 -415 V C 177.180 -415 V CA 65.710 -415 V CB 31.040 -415 V CG1 23.710 -415 V CG2 21.080 -415 V N 119.140 -416 V H 6.760 -416 V HA 3.810 -416 V HB 2.210 -416 V HG1 1.050 -416 V HG2 0.980 -416 V C 177.470 -416 V CA 64.530 -416 V CB 31.600 -416 V CG1 21.840 -416 V CG2 21.360 -416 V N 115.450 -417 K H 7.400 -417 K HA 4.200 -417 K HB2 1.960 -417 K HB3 1.880 -417 K HG2 1.570 -417 K HG3 1.440 -417 K HD2 1.680 -417 K HD3 1.680 -417 K HE2 2.980 -417 K HE3 2.980 -417 K C 177.720 -417 K CA 57.710 -417 K CB 32.690 -417 K CG 25.150 -417 K CD 29.020 -417 K CE 38.610 -417 K N 119.220 -418 L H 7.760 -418 L HA 4.380 -418 L HB2 1.800 -418 L HB3 1.520 -418 L HG 1.730 -418 L HD1 0.850 -418 L HD2 0.810 -418 L C 176.690 -418 L CA 54.060 -418 L CB 41.360 -418 L CG 26.520 -418 L CD1 22.250 -418 L CD2 22.250 -418 L N 119.080 -419 K H 7.550 -419 K HA 4.000 -419 K HB2 1.830 -419 K HB3 1.740 -419 K HG2 1.410 -419 K HG3 1.310 -419 K HD2 1.670 -419 K HD3 1.670 -419 K HE2 2.980 -419 K HE3 2.980 -419 K C 176.590 -419 K CA 57.550 -419 K CG 24.700 -419 K CD 29.300 -419 K CE 42.100 -419 K N 117.280 -420 G H 8.580 -420 G HA2 4.380 -420 G HA3 3.890 -420 G C 174.120 -420 G CA 45.390 -420 G N 110.860 -421 Q H 7.590 -421 Q HA 4.570 -421 Q HB2 2.190 -421 Q HB3 2.030 -421 Q HG2 2.400 -421 Q HG3 2.400 -421 Q HE21 7.670 -421 Q HE22 6.910 -421 Q C 174.950 -421 Q CA 54.990 -421 Q CB 29.810 -421 Q CG 33.910 -421 Q N 117.750 -421 Q NE2 113.230 -422 V H 8.360 -422 V HA 4.860 -422 V HB 1.940 -422 V HG1 0.900 -422 V HG2 0.900 -422 V C 176.060 -422 V CA 61.710 -422 V CB 33.010 -422 V CG1 21.520 -422 V CG2 21.520 -422 V N 120.780 -423 L H 8.910 -423 L HA 4.760 -423 L HB2 1.640 -423 L HB3 1.430 -423 L HG 1.590 -423 L HD1 0.900 -423 L HD2 0.840 -423 L C 175.730 -423 L CA 53.580 -423 L CB 45.120 -423 L CG 27.410 -423 L CD1 24.760 -423 L CD2 25.610 -423 L N 128.960 -424 S H 8.560 -424 S HA 5.890 -424 S HB2 3.640 -424 S HB3 3.640 -424 S C 173.180 -424 S CA 56.840 -424 S CB 65.450 -424 S N 117.480 -425 V H 9.060 -425 V HA 4.660 -425 V HB 2.070 -425 V HG1 1.020 -425 V HG2 0.980 -425 V C 171.840 -425 V CA 60.050 -425 V CB 35.720 -425 V CG1 21.190 -425 V CG2 19.880 -425 V N 123.010 -426 M H 8.230 -426 M HA 6.160 -426 M HB2 2.160 -426 M HB3 1.980 -426 M HG2 2.640 -426 M HG3 2.540 -426 M HE 1.850 -426 M C 175.040 -426 M CA 53.740 -426 M CB 35.170 -426 M CG 31.940 -426 M CE 16.930 -426 M N 124.220 -427 F H 9.270 -427 F HA 4.970 -427 F HB2 3.230 -427 F HB3 3.170 -427 F HD1 7.310 -427 F HD2 7.310 -427 F HE1 7.470 -427 F HE2 7.470 -427 F C 171.800 -427 F CA 56.260 -427 F CB 41.140 -427 F CD1 132.560 -427 F CD2 132.560 -427 F CE1 130.590 -427 F CE2 130.820 -427 F N 120.000 -428 R H 8.850 -428 R HA 4.550 -428 R HB2 1.430 -428 R HB3 1.240 -428 R HG2 -0.690 -428 R HG3 -0.050 -428 R HD2 2.200 -428 R HD3 1.820 -428 R C 173.580 -428 R CA 54.640 -428 R CB 32.110 -428 R CG 23.900 -428 R CD 43.640 -428 R N 119.730 -429 F H 9.550 -429 F HA 5.460 -429 F HB2 3.250 -429 F HB3 2.710 -429 F HD1 7.310 -429 F HD2 7.310 -429 F HE1 6.610 -429 F HE2 6.610 -429 F HZ 6.760 -429 F C 175.620 -429 F CA 55.440 -429 F CB 44.210 -429 F CD1 131.810 -429 F CD2 131.810 -429 F CE1 127.810 -429 F CE2 127.810 -429 F CZ 127.820 -429 F N 127.910 -430 R H 9.270 -430 R HA 4.070 -430 R HB2 1.780 -430 R HB3 1.350 -430 R HG2 1.280 -430 R HG3 0.660 -430 R HD2 2.530 -430 R HD3 2.120 -430 R C 175.370 -430 R CA 55.360 -430 R CB 29.580 -430 R CG 26.260 -430 R CD 42.670 -430 R N 129.650 -431 S H 9.210 -431 S HA 4.780 -431 S HB2 4.280 -431 S HB3 3.970 -431 S HG 5.770 -431 S C 174.860 -431 S CA 58.180 -431 S CB 64.730 -431 S N 127.290 -432 K H 7.840 -432 K HA 3.590 -432 K HB2 1.360 -432 K HB3 0.220 -432 K HG2 1.260 -432 K HG3 1.090 -432 K HD2 1.480 -432 K HD3 1.350 -432 K HE2 2.900 -432 K HE3 2.900 -432 K C 177.230 -432 K CA 58.910 -432 K CB 31.570 -432 K CG 24.900 -432 K CD 29.270 -432 K CE 42.210 -432 K N 123.170 -433 N H 7.940 -433 N HA 4.660 -433 N HB2 2.760 -433 N HB3 2.760 -433 N HD21 7.470 -433 N HD22 6.830 -433 N C 174.000 -433 N CA 52.570 -433 N CB 37.300 -433 N CG 177.010 -433 N N 114.500 -433 N ND2 111.420 -434 Q H 8.030 -434 Q HA 3.350 -434 Q HB2 2.310 -434 Q HB3 2.030 -434 Q HG2 2.210 -434 Q HG3 2.060 -434 Q HE21 7.310 -434 Q HE22 6.910 -434 Q C 174.280 -434 Q CA 56.470 -434 Q CB 25.000 -434 Q CG 33.740 -434 Q CD 180.510 -434 Q N 111.700 -434 Q NE2 113.400 -435 E H 7.440 -435 E HA 4.270 -435 E HB2 1.940 -435 E HB3 1.800 -435 E HG2 2.070 -435 E HG3 2.070 -435 E C 175.570 -435 E CA 54.740 -435 E CB 31.330 -435 E CG 36.080 -435 E N 117.340 -436 W H 8.630 -436 W HA 5.150 -436 W HB2 3.170 -436 W HB3 2.710 -436 W HD1 7.440 -436 W HE1 10.310 -436 W HE3 7.250 -436 W HZ2 7.340 -436 W HZ3 7.230 -436 W HH2 7.000 -436 W C 175.770 -436 W CA 55.570 -436 W CB 29.860 -436 W CD1 127.810 -436 W CE3 122.970 -436 W CZ2 114.610 -436 W CH2 123.610 -436 W N 121.010 -436 W NE1 129.750 -437 L H 9.570 -437 L HA 4.770 -437 L HB2 1.920 -437 L HB3 1.540 -437 L HG 1.840 -437 L HD1 0.970 -437 L HD2 0.930 -437 L C 176.910 -437 L CA 53.060 -437 L CB 43.730 -437 L CG 26.620 -437 L CD1 26.620 -437 L CD2 23.290 -437 L N 126.340 -438 W H 8.900 -438 W HA 4.500 -438 W HB2 3.210 -438 W HB3 2.880 -438 W HD1 7.330 -438 W HE1 10.110 -438 W HE3 7.240 -438 W HZ2 7.300 -438 W HZ3 6.890 -438 W HH2 7.190 -438 W C 174.990 -438 W CA 58.950 -438 W CB 29.170 -438 W CD1 126.280 -438 W CE3 119.580 -438 W CZ2 114.110 -438 W CZ3 121.210 -438 W CH2 124.510 -438 W N 123.090 -438 W NE1 128.210 -439 M H 9.500 -439 M HA 5.280 -439 M HB2 1.420 -439 M HB3 1.240 -439 M HG2 2.280 -439 M HG3 2.060 -439 M HE 1.400 -439 M C 174.160 -439 M CA 52.420 -439 M CB 33.850 -439 M CG 32.410 -439 M CE 16.690 -439 M N 126.360 -440 R H 9.180 -440 R HA 5.290 -440 R HB2 1.850 -440 R HB3 1.520 -440 R HG2 1.530 -440 R HG3 1.360 -440 R HD2 3.170 -440 R HD3 3.170 -440 R HE 7.160 -440 R C 175.860 -440 R CA 54.600 -440 R CB 32.250 -440 R CG 27.640 -440 R CD 43.410 -440 R N 122.880 -441 T H 9.470 -441 T HA 5.540 -441 T HB 3.860 -441 T HG2 1.180 -441 T C 174.830 -441 T CA 62.960 -441 T CB 71.360 -441 T CG2 21.850 -441 T N 129.090 -442 S H 8.770 -442 S HA 5.440 -442 S HB2 3.820 -442 S HB3 3.710 -442 S C 173.930 -442 S CA 56.610 -442 S CB 64.260 -442 S N 123.250 -443 S H 9.330 -443 S HA 5.890 -443 S HB2 3.430 -443 S HB3 3.330 -443 S CA 56.740 -443 S CB 66.760 -443 S N 122.030 -444 F H 8.370 -444 F HA 4.930 -444 F HB2 3.120 -444 F HB3 2.770 -444 F HD1 6.950 -444 F HD2 6.950 -444 F HE1 7.110 -444 F HE2 7.110 -444 F HZ 7.090 -444 F CA 56.400 -444 F CB 41.680 -444 F CD1 132.490 -444 F CD2 132.490 -444 F CE1 130.590 -444 F CE2 130.590 -444 F N 115.810 -445 T H 8.560 -445 T HA 4.450 -445 T HB 4.040 -445 T HG2 1.100 -445 T C 175.400 -445 T CA 61.030 -445 T CB 69.810 -445 T CG2 24.150 -445 T N 111.890 -446 F H 8.340 -446 F HA 4.490 -446 F HB2 2.420 -446 F HB3 2.300 -446 F HD1 6.810 -446 F HD2 6.810 -446 F HE1 7.060 -446 F HE2 7.060 -446 F C 174.030 -446 F CA 57.230 -446 F CB 41.540 -446 F CD1 130.900 -446 F CD2 130.900 -446 F N 121.700 -447 Q H 7.830 -447 Q HA 4.470 -447 Q HB2 1.690 -447 Q HB3 1.640 -447 Q HG2 1.900 -447 Q HG3 2.120 -447 Q HE21 6.440 -447 Q HE22 7.380 -447 Q CA 53.960 -447 Q CB 31.260 -447 Q CG 34.610 -447 Q N 125.100 -447 Q NE2 110.060 -448 N H 8.870 -448 N HA 4.590 -448 N HB2 2.960 -448 N HB3 2.820 -448 N HD21 8.210 -448 N HD22 7.230 -448 N CA 51.890 -448 N CB 39.570 -448 N ND2 115.740 -449 P HA 4.190 -449 P HB2 2.080 -449 P HB3 1.390 -449 P HG2 1.890 -449 P HG3 1.630 -449 P HD2 3.810 -449 P HD3 3.650 -449 P C 176.400 -449 P CA 64.010 -449 P CB 31.670 -449 P CG 26.910 -449 P CD 50.710 -450 Y H 8.170 -450 Y HA 4.610 -450 Y HB2 3.230 -450 Y HB3 2.980 -450 Y HD1 7.190 -450 Y HD2 7.190 -450 Y HE1 6.870 -450 Y HE2 6.870 -450 Y C 176.140 -450 Y CA 57.930 -450 Y CB 38.090 -450 Y CD1 132.480 -450 Y CD2 132.480 -450 Y CE1 118.140 -450 Y CE2 118.140 -450 Y N 115.770 -451 S H 8.020 -451 S HA 4.590 -451 S HB2 4.000 -451 S HB3 3.770 -451 S C 174.520 -451 S CA 57.410 -451 S CB 65.320 -451 S N 113.280 -452 D H 8.320 -452 D HA 4.510 -452 D HB2 2.850 -452 D HB3 2.650 -452 D C 175.380 -452 D CA 55.390 -452 D CB 40.950 -452 D N 119.720 -453 E H 7.860 -453 E HA 4.290 -453 E HB2 1.980 -453 E HB3 1.820 -453 E HG2 2.270 -453 E HG3 2.190 -453 E C 176.290 -453 E CA 55.840 -453 E CB 30.910 -453 E CG 36.040 -453 E N 118.410 -454 I H 8.690 -454 I HA 3.900 -454 I HB 1.810 -454 I HG12 1.640 -454 I HG13 1.150 -454 I HG2 0.770 -454 I HD1 0.950 -454 I C 176.070 -454 I CA 62.010 -454 I CB 38.200 -454 I CG1 28.030 -454 I CG2 17.450 -454 I CD1 14.100 -454 I N 122.180 -455 E H 8.900 -455 E HA 4.430 -455 E HB2 2.000 -455 E HB3 1.670 -455 E HG2 2.260 -455 E HG3 2.200 -455 E C 176.370 -455 E CA 57.810 -455 E CB 31.750 -455 E CG 36.360 -455 E N 127.200 -456 Y H 7.420 -456 Y HA 4.750 -456 Y HB2 3.470 -456 Y HB3 3.030 -456 Y HD1 6.810 -456 Y HD2 6.810 -456 Y HE1 6.450 -456 Y HE2 6.450 -456 Y C 172.840 -456 Y CA 55.650 -456 Y CB 39.120 -456 Y CD1 132.620 -456 Y CD2 132.620 -456 Y CE1 117.940 -456 Y CE2 117.940 -456 Y N 111.200 -457 I H 9.170 -457 I HA 4.410 -457 I HB 1.470 -457 I HG12 1.340 -457 I HG13 0.720 -457 I HG2 0.570 -457 I HD1 0.680 -457 I C 175.000 -457 I CA 60.600 -457 I CB 41.440 -457 I CG1 28.700 -457 I CG2 18.110 -457 I CD1 15.110 -457 I N 119.580 -458 I H 8.950 -458 I HA 4.770 -458 I HB 1.010 -458 I HG12 1.020 -458 I HG13 1.600 -458 I HG2 0.830 -458 I HD1 0.890 -458 I C 174.460 -458 I CA 60.340 -458 I CB 38.570 -458 I CG1 28.800 -458 I CG2 17.770 -458 I CD1 14.390 -458 I N 127.340 -459 C H 9.370 -459 C HA 5.340 -459 C HB2 3.220 -459 C HB3 2.950 -459 C C 173.190 -459 C CA 57.300 -459 C CB 30.810 -459 C N 123.820 -460 T H 8.870 -460 T HA 4.410 -460 T HB 4.040 -460 T HG2 1.020 -460 T C 173.380 -460 T CA 62.210 -460 T CB 68.910 -460 T CG2 21.070 -460 T N 116.740 -461 N H 8.540 -461 N HA 5.110 -461 N HB2 1.980 -461 N HB3 1.530 -461 N C 173.180 -461 N CA 52.730 -461 N CB 40.690 -461 N N 125.870 -462 T H 8.980 -462 T HA 4.820 -462 T HB 4.000 -462 T HG2 1.230 -462 T C 173.570 -462 T CA 61.520 -462 T CB 70.730 -462 T CG2 21.570 -462 T N 120.380 -463 N H 8.770 -463 N HA 5.200 -463 N HB2 2.920 -463 N HB3 2.520 -463 N HD21 7.680 -463 N HD22 6.820 -463 N C 174.560 -463 N CA 53.380 -463 N CB 39.170 -463 N CG 174.780 -463 N N 125.130 -463 N ND2 110.500 -464 V H 8.260 -464 V HA 4.220 -464 V HB 2.110 -464 V HG1 0.880 -464 V HG2 0.860 -464 V C 175.420 -464 V CA 61.840 -464 V CB 32.940 -464 V CG1 21.620 -464 V CG2 20.450 -464 V N 123.530 -465 K H 8.360 -465 K HA 4.410 -465 K HB2 1.860 -465 K HB3 1.830 -465 K HG2 1.450 -465 K HG3 1.430 -465 K HD2 1.670 -465 K HD3 1.670 -465 K HE2 2.970 -465 K HE3 2.970 -465 K C 176.050 -465 K CA 56.380 -465 K CB 33.110 -465 K CG 24.710 -465 K CD 29.050 -465 K CE 42.060 -465 K N 122.150 -466 N H 8.460 -466 N HA 4.680 -466 N HB2 2.720 -466 N HB3 2.560 -466 N HD21 7.120 -466 N HD22 6.840 -466 N C 175.010 -466 N CA 52.850 -466 N CB 38.800 -466 N CG 176.520 -466 N N 119.250 -466 N ND2 112.000 -467 S H 8.240 -467 S HA 4.380 -467 S HB2 3.810 -467 S HB3 3.670 -467 S C 174.460 -467 S CA 58.420 -467 S CB 63.570 -467 S N 115.730 -468 S H 8.310 -468 S HA 4.460 -468 S HB2 3.880 -468 S HB3 3.880 -468 S C 174.170 -468 S CA 58.460 -468 S CB 63.620 -468 S N 116.890 -469 Q H 8.270 -469 Q HA 4.360 -469 Q HB2 2.140 -469 Q HB3 1.950 -469 Q HG2 2.320 -469 Q HG3 2.320 -469 Q HE21 7.580 -469 Q HE22 6.820 -469 Q CA 55.640 -469 Q CB 29.550 -469 Q CG 33.780 -469 Q CD 180.520 -469 Q N 121.590 -469 Q NE2 112.360 -470 E H 8.000 -470 E HA 4.100 -470 E HB2 2.040 -470 E HB3 1.870 -470 E HG2 2.200 -470 E HG3 2.200 -470 E CG 36.590 - -S2 - -pH -6.50 diff --git a/train_model/shifts/A005_bmr6709.tab b/train_model/shifts/A005_bmr6709.tab deleted file mode 100644 index 2250b34..0000000 --- a/train_model/shifts/A005_bmr6709.tab +++ /dev/null @@ -1,1084 +0,0 @@ -DATA SEQUENCE TLSTLKTADNRPASVYLKKDKPTLIKFWASWCPLCLSELGQTEKWAQDAKFSSANLITVASPGFLHEKKDGDFQKWYAGLNYPKLPVVTDNGGTIAQSLNISVYPSWALIGKDGDVQRIVKGSINEAQALALIRDPNADL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -37 T C 177.790 -37 T CA 66.970 -37 T CB 68.300 -38 L H 8.750 -38 L HA 3.830 -38 L HB2 1.750 -38 L HB3 1.750 -38 L HG 1.320 -38 L HD1 0.690 -38 L HD2 0.690 -38 L C 177.470 -38 L CA 58.410 -38 L CB 42.060 -38 L CG 24.020 -38 L CD1 22.010 -38 L CD2 22.910 -38 L N 121.610 -39 S H 7.580 -39 S HA 3.990 -39 S C 174.820 -39 S CA 61.460 -39 S CB 63.160 -39 S N 110.240 -40 T H 7.610 -40 T HA 4.580 -40 T HB 4.490 -40 T HG2 1.190 -40 T C 174.760 -40 T CA 61.760 -40 T CB 69.980 -40 T CG2 21.550 -40 T N 110.590 -41 L H 7.300 -41 L HA 4.680 -41 L HB2 1.730 -41 L HB3 1.730 -41 L HD1 0.950 -41 L HD2 0.730 -41 L C 176.100 -41 L CA 54.220 -41 L CB 42.430 -41 L CD1 24.980 -41 L CD2 24.980 -41 L N 121.940 -42 K H 8.880 -42 K HB2 1.940 -42 K HB3 1.940 -42 K HG2 1.380 -42 K HG3 1.380 -42 K HD2 1.540 -42 K HD3 1.540 -42 K HE2 2.980 -42 K HE3 2.980 -42 K C 176.680 -42 K CA 54.000 -42 K CB 36.210 -42 K CG 24.900 -42 K CD 25.830 -42 K CE 42.140 -42 K N 119.550 -43 T H 9.410 -43 T HA 5.410 -43 T HB 5.010 -43 T HG2 1.070 -43 T C 178.700 -43 T CA 60.920 -43 T CB 71.070 -43 T N 108.390 -44 A H 8.760 -44 A HA 4.300 -44 A HB 1.490 -44 A C 178.720 -44 A CA 54.880 -44 A CB 17.490 -45 D H 8.210 -45 D HA 4.770 -45 D HB2 3.150 -45 D HB3 2.660 -45 D C 174.890 -45 D CA 52.520 -45 D CB 39.040 -45 D N 113.230 -46 N H 8.180 -46 N HA 4.280 -46 N HB2 3.070 -46 N HB3 2.680 -46 N C 174.370 -46 N CA 54.860 -46 N CB 36.910 -46 N N 114.080 -47 R H 8.290 -47 R HA 4.750 -47 R C 173.480 -47 R CA 54.340 -47 R CB 29.780 -47 R N 119.560 -48 P C 177.810 -48 P CA 63.530 -48 P CB 31.740 -49 A H 8.610 -49 A HA 3.790 -49 A HB 1.320 -49 A C 177.810 -49 A CA 54.980 -49 A CB 19.110 -49 A N 125.010 -50 S H 7.980 -50 S HA 3.940 -50 S HB2 3.510 -50 S HB3 3.210 -50 S C 176.360 -50 S CA 60.530 -50 S CB 62.480 -50 S N 109.080 -51 V H 7.640 -51 V HA 3.960 -51 V HB 2.000 -51 V HG1 0.760 -51 V HG2 0.530 -51 V C 177.220 -51 V CA 64.530 -51 V CB 30.940 -51 V CG1 19.590 -51 V N 119.110 -52 Y C 174.940 -52 Y CA 56.870 -52 Y CB 39.840 -53 L H 7.290 -53 L HA 4.350 -53 L HB2 1.670 -53 L HB3 1.670 -53 L HG 1.300 -53 L C 175.060 -53 L CA 53.110 -53 L CB 42.290 -53 L CG 22.550 -53 L N 119.150 -54 K H 8.260 -54 K HA 4.480 -54 K C 178.060 -54 K CA 55.250 -54 K CB 32.410 -55 K H 8.590 -55 K C 175.700 -55 K CA 57.220 -55 K CB 32.640 -55 K N 122.930 -56 D H 8.780 -56 D HA 4.340 -56 D HB2 3.280 -56 D HB3 3.280 -56 D C 174.370 -56 D CA 55.180 -56 D CB 39.250 -56 D N 115.030 -57 K H 7.300 -57 K HA 4.930 -57 K HB2 1.970 -57 K HB3 1.970 -57 K HG2 1.370 -57 K HG3 1.370 -57 K HD2 1.540 -57 K HD3 1.540 -57 K HE2 2.910 -57 K HE3 2.910 -57 K C 173.480 -57 K CA 53.780 -57 K CB 35.260 -57 K CG 24.840 -57 K CD 25.260 -57 K CE 42.200 -57 K N 116.540 -58 P C 174.920 -58 P CA 62.100 -58 P CB 33.330 -59 T H 9.450 -59 T HA 5.020 -59 T HB 3.840 -59 T HG2 0.960 -59 T C 172.230 -59 T CA 62.330 -59 T CB 71.110 -59 T CG2 21.150 -59 T N 116.380 -60 L H 9.300 -60 L HA 5.300 -60 L HB2 2.070 -60 L HB3 1.940 -60 L HG 1.370 -60 L HD1 1.020 -60 L HD2 0.890 -60 L C 173.960 -60 L CA 53.570 -60 L CB 44.200 -60 L N 130.850 -61 I H 9.490 -61 I HA 4.670 -61 I HB 1.580 -61 I HG2 0.660 -61 I HD1 -0.170 -61 I C 174.970 -61 I CA 59.680 -61 I CB 40.750 -61 I N 123.300 -62 K H 8.030 -62 K HA 4.060 -62 K HB2 1.960 -62 K HB3 1.960 -62 K HE2 3.010 -62 K HE3 3.010 -62 K C 175.590 -62 K CA 54.020 -62 K CB 34.100 -62 K N 125.480 -63 F H 9.460 -63 F HA 5.070 -63 F HB2 3.330 -63 F HB3 2.900 -63 F C 174.590 -63 F CA 57.490 -63 F CB 40.150 -63 F N 128.530 -64 W H 7.840 -64 W HA 4.510 -64 W HB2 3.670 -64 W HB3 3.670 -64 W C 172.000 -64 W CA 54.160 -64 W CB 31.570 -64 W N 116.590 -65 A H 6.580 -65 A HA 3.850 -65 A HB 0.110 -65 A C 177.430 -65 A CA 50.550 -65 A CB 22.740 -66 S H 9.970 -66 S HA 3.910 -66 S C 173.780 -66 S CA 60.580 -66 S CB 62.180 -66 S N 116.230 -67 W H 6.250 -67 W HA 4.510 -67 W HB2 3.660 -67 W HB3 3.100 -67 W C 175.930 -67 W CA 53.370 -67 W CB 29.540 -67 W N 113.610 -68 C H 6.950 -68 C HA 5.040 -68 C HB2 2.580 -68 C HB3 2.370 -68 C C 174.360 -68 C CA 56.410 -68 C CB 28.690 -68 C N 127.680 -69 P C 180.230 -69 P CA 64.750 -69 P CB 32.190 -70 L H 8.670 -70 L HA 4.280 -70 L HB2 1.930 -70 L HB3 1.930 -70 L HG 1.750 -70 L HD1 0.990 -70 L HD2 0.990 -70 L C 180.150 -70 L CA 58.060 -70 L CB 41.690 -70 L CG 29.120 -70 L CD1 24.310 -70 L CD2 24.310 -70 L N 126.070 -71 C H 10.250 -71 C HA 4.550 -71 C HB2 3.610 -71 C HB3 3.610 -71 C C 180.080 -71 C CA 64.820 -71 C CB 29.620 -71 C N 126.240 -72 L H 8.680 -72 L HA 3.880 -72 L HB2 1.900 -72 L HB3 1.900 -72 L HG 1.590 -72 L HD1 1.270 -72 L HD2 1.160 -72 L C 177.080 -72 L CA 57.930 -72 L N 119.420 -73 S H 8.050 -73 S HA 4.300 -73 S HB2 3.940 -73 S HB3 3.700 -73 S C 177.300 -73 S CA 60.860 -73 S CB 62.870 -73 S N 116.030 -74 E H 7.230 -74 E HA 4.200 -74 E HB2 2.110 -74 E HB3 2.110 -74 E HG2 2.630 -74 E HG3 2.630 -74 E C 177.180 -74 E CA 56.050 -74 E CB 31.750 -74 E CG 31.370 -74 E N 117.140 -75 L H 7.120 -75 L HA 3.110 -75 L HB2 1.000 -75 L HB3 -0.170 -75 L HG 0.550 -75 L HD1 -0.780 -75 L HD2 -0.780 -75 L C 177.540 -75 L CA 59.150 -75 L CB 39.560 -75 L CG 26.280 -75 L CD1 20.100 -75 L CD2 20.100 -75 L N 123.300 -76 G H 8.400 -76 G HA2 3.900 -76 G HA3 3.900 -76 G C 176.990 -76 G CA 47.080 -76 G N 105.060 -77 Q H 8.080 -77 Q HA 3.860 -77 Q HB2 1.910 -77 Q HB3 1.910 -77 Q HG2 2.340 -77 Q HG3 2.340 -77 Q C 176.120 -77 Q CA 58.100 -77 Q CB 28.580 -77 Q N 123.180 -78 T H 7.610 -78 T HA 3.610 -78 T HB 2.900 -78 T HG2 0.860 -78 T C 175.050 -78 T CA 66.720 -78 T CB 67.550 -78 T N 113.950 -79 E H 8.030 -79 E HA 3.410 -79 E HB2 1.790 -79 E HB3 1.790 -79 E HG2 2.330 -79 E HG3 2.330 -79 E C 177.700 -79 E CA 59.740 -79 E CB 29.540 -79 E CG 34.180 -79 E N 121.410 -80 K H 7.430 -80 K HA 3.980 -80 K HB2 2.090 -80 K HB3 2.090 -80 K HG2 1.340 -80 K HG3 1.340 -80 K HD2 1.890 -80 K HD3 1.890 -80 K HE2 3.060 -80 K HE3 3.060 -80 K C 180.460 -80 K CA 59.730 -80 K CB 31.470 -80 K CG 24.460 -80 K CD 27.210 -80 K CE 42.050 -80 K N 118.800 -81 W H 8.250 -81 W HA 4.360 -81 W HB2 3.150 -81 W HB3 2.940 -81 W C 177.850 -81 W CA 57.970 -81 W CB 28.160 -82 A H 7.860 -82 A HA 4.000 -82 A HB 1.520 -82 A C 178.920 -82 A CA 54.540 -82 A CB 17.400 -82 A N 115.940 -83 Q H 7.380 -83 Q HA 4.560 -83 Q HB2 2.100 -83 Q HB3 2.100 -83 Q HG2 2.380 -83 Q HG3 2.380 -83 Q C 174.990 -83 Q CA 54.810 -83 Q CB 31.710 -83 Q CG 31.300 -83 Q N 113.390 -84 D H 7.830 -84 D HA 4.700 -84 D HB2 3.060 -84 D HB3 3.360 -84 D C 178.370 -84 D CA 54.600 -84 D CB 43.890 -84 D N 123.290 -85 A C 180.630 -85 A CA 55.270 -85 A CB 18.490 -86 K H 9.620 -86 K HA 4.100 -86 K HB2 1.950 -86 K HB3 1.950 -86 K HE2 3.000 -86 K HE3 3.000 -86 K C 177.750 -86 K CA 59.340 -86 K CB 31.430 -86 K CE 42.000 -86 K N 118.880 -87 F H 7.930 -87 F HA 4.250 -87 F HB2 3.370 -87 F HB3 3.260 -87 F C 176.210 -87 F CA 58.790 -87 F CB 39.370 -87 F N 116.390 -88 S H 7.630 -88 S HA 4.120 -88 S C 174.780 -88 S CA 61.510 -88 S CB 63.570 -88 S N 113.220 -89 S H 8.080 -89 S C 172.590 -89 S CA 59.300 -89 S CB 62.870 -89 S N 116.040 -90 A H 8.180 -90 A HA 4.950 -90 A HB 1.290 -90 A C 176.400 -90 A CA 50.160 -90 A CB 22.540 -90 A N 122.150 -91 N H 9.260 -91 N HA 5.050 -91 N HB2 3.030 -91 N HB3 2.760 -91 N C 173.710 -91 N CA 52.490 -91 N CB 39.630 -91 N N 116.440 -92 L H 8.530 -92 L HA 5.500 -92 L HB2 1.830 -92 L HB3 1.570 -92 L HG 1.700 -92 L HD1 0.980 -92 L HD2 0.780 -92 L C 175.490 -92 L CA 55.210 -92 L CB 43.920 -92 L CG 29.020 -92 L CD1 24.830 -92 L CD2 24.830 -92 L N 127.650 -93 I H 8.680 -93 I HA 4.500 -93 I HB 1.480 -93 I HG12 1.120 -93 I HG2 0.680 -93 I HD1 0.600 -93 I C 173.030 -93 I CA 58.630 -93 I CB 43.400 -93 I CG1 26.060 -93 I CG2 18.040 -93 I CD1 13.960 -93 I N 117.800 -94 T HA 5.460 -94 T HB 4.200 -94 T HG2 0.860 -94 T C 172.130 -94 T CA 58.670 -94 T CB 70.110 -94 T CG2 20.500 -95 V H 8.880 -95 V HA 4.210 -95 V HB 1.880 -95 V HG1 0.880 -95 V HG2 0.880 -95 V C 173.960 -95 V CA 60.690 -95 V CG1 20.550 -95 V N 122.240 -96 A H 8.070 -96 A HA 4.100 -96 A HB -0.190 -96 A C 176.680 -96 A CA 48.950 -96 A CB 21.950 -96 A N 128.930 -97 S H 9.120 -97 S HA 4.890 -97 S C 171.140 -97 S CA 54.980 -97 S CB 64.680 -97 S N 118.150 -98 P C 176.380 -98 P CA 64.050 -98 P CB 31.450 -99 G H 7.110 -99 G HA2 3.580 -99 G HA3 3.580 -99 G C 173.140 -99 G CA 45.640 -99 G N 109.240 -100 F H 8.060 -100 F HA 4.830 -100 F HB2 3.140 -100 F HB3 3.140 -100 F C 175.620 -100 F CA 55.790 -100 F CB 40.900 -100 F N 122.540 -101 L H 8.890 -101 L HA 3.210 -101 L HB2 1.660 -101 L HB3 1.030 -101 L HD1 0.410 -101 L HD2 0.410 -101 L C 175.530 -101 L CA 55.460 -101 L CB 40.210 -101 L N 131.740 -102 H H 8.120 -102 H HA 3.930 -102 H HB2 2.930 -102 H HB3 2.930 -102 H C 175.030 -102 H CA 57.390 -102 H CB 26.930 -102 H N 106.560 -103 E H 7.970 -103 E HA 4.450 -103 E C 175.530 -103 E CA 55.900 -103 E N 120.740 -104 K H 10.180 -104 K HA 4.140 -104 K C 176.170 -104 K CA 57.680 -104 K CB 34.660 -104 K N 128.750 -105 K H 8.640 -105 K HA 4.060 -105 K C 176.190 -105 K CA 56.190 -105 K CB 33.380 -105 K N 119.130 -106 D H 9.090 -106 D HA 4.420 -106 D HB2 2.650 -106 D HB3 2.510 -106 D C 177.430 -106 D CA 57.330 -106 D CB 41.130 -106 D N 122.360 -107 G H 9.620 -107 G HA2 4.710 -107 G HA3 4.710 -107 G C 176.010 -107 G CA 46.430 -107 G N 118.430 -108 D H 7.420 -108 D HA 4.510 -108 D HB2 3.030 -108 D HB3 2.730 -108 D C 179.900 -108 D CA 57.000 -108 D CB 40.030 -108 D N 123.080 -109 F H 9.110 -109 F HA 3.900 -109 F HB2 3.080 -109 F HB3 2.800 -109 F C 176.100 -109 F CA 63.460 -109 F CB 38.110 -109 F N 120.980 -110 Q H 10.320 -110 Q HA 3.780 -110 Q C 178.690 -110 Q CA 61.920 -110 Q CB 26.820 -110 Q N 120.870 -111 K H 7.820 -111 K HA 4.070 -111 K C 178.590 -111 K CA 59.320 -111 K N 120.230 -112 W H 7.850 -112 W HA 4.120 -112 W HB2 3.500 -112 W HB3 3.300 -112 W C 178.380 -112 W CA 60.970 -112 W CB 27.140 -112 W N 120.780 -113 Y H 8.990 -113 Y HB2 3.100 -113 Y HB3 2.710 -113 Y C 177.030 -113 Y CA 61.160 -113 Y CB 38.000 -114 A H 7.610 -114 A HA 4.010 -114 A HB 1.520 -114 A C 178.240 -114 A CA 53.670 -114 A CB 17.900 -114 A N 120.130 -115 G H 7.240 -115 G HA2 3.960 -115 G HA3 3.540 -115 G C 174.040 -115 G CA 44.840 -116 L H 7.180 -116 L HA 4.010 -116 L C 175.830 -116 L CA 54.050 -116 L CB 41.650 -116 L N 121.500 -117 N C 173.120 -117 N CA 51.470 -117 N CB 38.380 -118 Y H 8.150 -118 Y HA 4.830 -118 Y HB2 3.120 -118 Y HB3 2.650 -118 Y C 174.840 -118 Y CA 55.750 -118 Y CB 38.540 -119 P C 178.380 -119 P CA 64.940 -119 P CB 32.150 -120 K H 9.220 -120 K HA 4.490 -120 K C 175.710 -120 K CA 54.490 -120 K CB 31.430 -120 K N 117.460 -121 L H 7.750 -121 L HA 4.330 -121 L HB2 2.270 -121 L HB3 2.270 -121 L HG 0.860 -121 L HD1 0.470 -121 L HD2 0.470 -121 L C 174.040 -121 L CA 51.790 -121 L CB 44.060 -121 L N 123.220 -122 P C 177.070 -122 P CA 62.270 -122 P CB 31.380 -123 V H 8.570 -123 V HA 4.250 -123 V HB 1.870 -123 V HG1 0.880 -123 V HG2 0.630 -123 V C 174.060 -123 V CA 62.080 -123 V CB 33.910 -123 V CG1 21.170 -123 V N 129.330 -124 V H 9.010 -124 V HA 4.380 -124 V HB 2.040 -124 V HG1 0.840 -124 V HG2 0.840 -124 V C 174.740 -124 V CA 62.200 -124 V CG1 21.090 -124 V N 128.090 -125 T H 8.640 -125 T HA 4.910 -125 T HB 3.790 -125 T HG2 0.830 -125 T C 173.500 -125 T CA 58.260 -125 T CG2 21.940 -125 T N 114.130 -126 D H 8.580 -126 D HA 4.840 -126 D HB2 2.830 -126 D HB3 2.060 -126 D C 175.980 -126 D CA 50.600 -126 D CB 41.550 -126 D N 123.700 -127 N H 8.440 -127 N HA 4.470 -127 N HB2 2.850 -127 N HB3 2.850 -127 N C 176.910 -127 N CA 55.300 -127 N CB 37.570 -127 N N 124.060 -128 G H 9.510 -128 G HA2 4.200 -128 G HA3 4.200 -128 G C 174.930 -128 G CA 44.930 -128 G N 115.840 -129 G H 8.750 -129 G HA2 3.590 -129 G HA3 3.590 -129 G C 173.710 -129 G CA 47.750 -129 G N 109.520 -130 T H 7.470 -130 T HA 4.030 -130 T HB 3.560 -130 T HG2 1.180 -130 T C 178.180 -130 T CA 66.290 -130 T CB 68.080 -130 T N 113.410 -131 I H 10.680 -131 I HA 3.540 -131 I C 178.540 -131 I CA 65.640 -131 I CB 38.830 -131 I N 127.140 -132 A H 9.260 -132 A HA 3.200 -132 A HB 1.050 -132 A C 180.230 -132 A CA 55.550 -132 A CB 16.960 -132 A N 124.360 -133 Q H 8.280 -133 Q HA 4.070 -133 Q C 179.960 -133 Q CA 59.400 -133 Q CB 29.710 -133 Q N 114.510 -134 S H 7.640 -134 S HA 4.180 -134 S C 175.240 -134 S CA 61.380 -134 S CB 62.880 -135 L H 7.520 -135 L HA 4.300 -135 L HB2 1.680 -135 L HB3 1.680 -135 L HG 1.320 -135 L HD1 0.810 -135 L HD2 0.720 -135 L C 175.320 -135 L CA 54.340 -135 L CB 41.380 -135 L CG 23.990 -135 L CD1 23.060 -135 L CD2 23.060 -135 L N 119.620 -136 N H 7.810 -136 N HA 4.250 -136 N HB2 3.100 -136 N HB3 2.710 -136 N C 174.460 -136 N CA 54.100 -136 N CB 37.020 -136 N N 116.050 -137 I H 8.190 -137 I HA 3.930 -137 I HB 1.430 -137 I HG2 0.560 -137 I HD1 0.230 -137 I C 175.720 -137 I CA 60.290 -137 I CB 36.650 -137 I CG2 16.370 -138 S C 172.660 -138 S CA 57.090 -138 S CB 64.710 -139 V H 7.160 -139 V HA 4.190 -139 V HB 1.890 -139 V HG1 0.900 -139 V HG2 0.900 -139 V C 173.460 -139 V CA 60.130 -139 V CB 35.280 -139 V CG1 20.490 -139 V N 119.550 -140 Y H 8.630 -140 Y HA 5.160 -140 Y HB2 2.850 -140 Y HB3 2.470 -140 Y C 175.240 -140 Y CA 52.950 -140 Y CB 40.910 -140 Y N 121.700 -141 P C 175.930 -141 P CA 63.110 -141 P CB 34.770 -142 S H 8.100 -142 S HA 5.500 -142 S HB2 4.080 -142 S HB3 3.830 -142 S C 171.670 -142 S CA 60.560 -142 S CB 70.500 -142 S N 112.810 -143 W H 9.970 -143 W HA 6.230 -143 W HB2 3.140 -143 W HB3 2.900 -143 W C 175.110 -143 W CA 55.750 -143 W N 123.060 -144 A H 9.820 -144 A HA 5.650 -144 A HB 1.490 -144 A C 174.410 -144 A CA 50.130 -144 A CB 23.500 -144 A N 121.620 -145 L H 9.170 -145 L HA 5.320 -145 L HB2 2.090 -145 L HB3 2.090 -145 L HG 1.380 -145 L HD1 1.020 -145 L HD2 0.890 -145 L C 174.420 -145 L CA 53.120 -145 L CB 45.080 -145 L N 123.860 -146 I H 9.730 -146 I HA 4.830 -146 I HB 2.100 -146 I HG2 0.980 -146 I HD1 0.780 -146 I C 176.270 -146 I CA 57.420 -146 I N 129.190 -147 G H 9.160 -147 G HA2 4.130 -147 G HA3 4.130 -147 G C 176.700 -147 G CA 45.080 -147 G N 112.260 -148 K H 9.150 -148 K HA 3.940 -148 K C 176.820 -148 K CA 59.060 -148 K CB 31.640 -148 K N 121.940 -149 D H 8.740 -149 D HA 4.830 -149 D HB2 2.900 -149 D HB3 2.660 -149 D C 177.050 -149 D CA 54.460 -149 D CB 40.620 -149 D N 117.240 -150 G H 8.130 -150 G HA2 4.250 -150 G HA3 3.330 -150 G C 172.490 -150 G CA 45.940 -150 G N 107.760 -151 D H 9.380 -151 D HA 4.560 -151 D HB2 2.630 -151 D HB3 2.450 -151 D C 175.990 -151 D CA 52.270 -151 D CB 39.360 -151 D N 119.060 -152 V H 8.950 -152 V HA 3.950 -152 V HB 2.000 -152 V HG1 0.770 -152 V HG2 0.520 -152 V C 176.470 -152 V CA 64.010 -152 V CB 30.760 -152 V CG1 19.700 -152 V N 124.060 -153 Q H 9.140 -153 Q HA 4.440 -153 Q C 176.360 -153 Q CA 57.010 -153 Q CB 30.450 -153 Q N 128.120 -154 R H 7.620 -154 R C 173.740 -154 R CA 55.260 -154 R N 117.200 -155 I H 8.180 -155 I HA 5.050 -155 I HB 1.800 -155 I HG12 1.630 -155 I HG2 1.020 -155 I HD1 0.890 -155 I C 175.710 -155 I CA 60.690 -155 I CB 40.150 -155 I CG1 27.580 -155 I CG2 14.130 -155 I CD1 16.820 -155 I N 126.140 -156 V H 9.880 -156 V HA 4.370 -156 V HB 2.020 -156 V HG1 0.840 -156 V HG2 0.840 -156 V C 174.610 -156 V CA 61.070 -156 V CB 34.910 -156 V CG1 21.330 -156 V N 129.810 -157 K H 8.690 -157 K HA 4.850 -157 K C 177.010 -157 K CA 56.000 -157 K CB 33.000 -157 K N 127.750 -158 G H 8.420 -158 G HA2 4.380 -158 G HA3 4.380 -158 G C 171.500 -158 G CA 44.570 -158 G N 115.560 -159 S H 7.850 -159 S HA 4.580 -159 S HB2 3.830 -159 S HB3 3.740 -159 S C 176.040 -159 S CA 59.360 -159 S CB 63.200 -159 S N 108.450 -160 I H 7.990 -160 I HA 4.840 -160 I C 174.770 -160 I CA 59.330 -160 I CB 40.890 -160 I N 117.010 -161 N H 8.800 -161 N HA 5.090 -161 N HB2 3.380 -161 N HB3 2.830 -161 N C 174.780 -161 N CA 50.390 -161 N CB 39.350 -161 N N 119.440 -162 E H 8.480 -162 E C 176.670 -162 E CA 60.140 -162 E CB 30.560 -162 E N 119.440 -163 A H 7.820 -163 A HA 3.800 -163 A HB 1.330 -163 A C 181.580 -163 A CA 54.810 -163 A CB 17.600 -163 A N 119.360 -164 Q H 8.340 -164 Q HA 3.840 -164 Q C 177.080 -164 Q CA 58.240 -164 Q CB 29.330 -164 Q N 119.010 -165 A H 7.820 -165 A HA 3.440 -165 A HB 0.770 -165 A C 178.690 -165 A CA 54.810 -165 A CB 17.600 -165 A N 121.410 -166 L H 8.110 -166 L HA 3.520 -166 L HB2 1.430 -166 L HB3 1.430 -166 L HG 1.010 -166 L HD1 -0.860 -166 L HD2 -0.860 -166 L C 179.600 -166 L CA 55.270 -166 L CB 41.250 -166 L CG 27.120 -166 L CD1 22.450 -166 L CD2 22.450 -166 L N 121.410 -167 A H 8.110 -167 A HA 3.850 -167 A HB 1.360 -167 A C 179.730 -167 A CA 55.270 -167 A CB 17.780 -167 A N 121.410 -168 L H 7.720 -168 L HA 4.070 -168 L HB2 1.780 -168 L HB3 1.780 -168 L HG 1.400 -168 L HD1 0.700 -168 L HD2 0.700 -168 L C 177.290 -168 L CA 56.480 -168 L CB 42.340 -168 L CG 29.870 -168 L CD1 24.380 -168 L CD2 24.380 -169 I H 7.240 -169 I HA 3.620 -169 I C 177.870 -169 I CA 64.250 -169 I CB 37.740 -169 I N 111.470 -170 R H 7.310 -170 R HA 4.100 -170 R C 176.640 -170 R CA 57.760 -170 R CB 30.570 -170 R N 119.980 -171 D H 8.170 -171 D HA 4.860 -171 D HB2 2.750 -171 D HB3 2.530 -171 D C 173.370 -171 D CA 50.940 -171 D CB 42.430 -171 D N 119.010 -172 P C 176.640 -172 P CA 64.020 -172 P CB 32.630 -173 N H 8.050 -173 N HA 4.790 -173 N HB2 2.960 -173 N HB3 2.630 -174 A H 7.790 -174 A HA 3.920 -174 A HB 1.320 -175 D H 8.390 -175 D HA 4.620 -175 D HB2 2.710 -175 D HB3 2.520 -176 L H 8.160 -176 L HA 4.180 -176 L HB2 1.620 -176 L HB3 1.620 -176 L HG 1.480 -176 L HD1 0.680 -176 L HD2 0.680 -176 L CG 29.400 -176 L CD1 17.990 -176 L CD2 17.990 - -S2 -49 0.788401636922 A -91 0.864031263257 N -94 0.912765923584 T -96 0.879892553263 A - -pH -7.00 diff --git a/train_model/shifts/A006_bmr6344.tab b/train_model/shifts/A006_bmr6344.tab deleted file mode 100644 index 1054c35..0000000 --- a/train_model/shifts/A006_bmr6344.tab +++ /dev/null @@ -1,1752 +0,0 @@ -DATA SEQUENCE MRKIDLCLSSEGSEVILATSSDEKHPPENIIDGNPETFWTTTGMFPQEFIICFHKHVRIERLVIQSYFVQTLKIEKSTSKEPVDFEQWIEKDLVHTEGQLQNEEIVAHGSATYLRFIIVSAFDHFASVHSVSAEGTVVSNLSS - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 M H 8.240 -1 M HA 4.450 -1 M HB2 1.970 -1 M HB3 2.090 -1 M HG2 2.450 -1 M HG3 2.520 -1 M HE 2.070 -1 M C 175.600 -1 M CA 55.010 -1 M CB 32.810 -1 M CG 31.810 -1 M CE 16.910 -1 M N 121.330 -2 R H 8.350 -2 R HA 4.360 -2 R HB2 1.790 -2 R HB3 1.840 -2 R HG2 1.610 -2 R HG3 1.610 -2 R HD2 3.210 -2 R HD3 3.210 -2 R C 175.800 -2 R CA 56.210 -2 R CB 31.010 -2 R CG 27.210 -2 R CD 43.310 -2 R N 123.030 -3 K H 8.470 -3 K HA 4.500 -3 K HB2 1.710 -3 K HB3 1.850 -3 K HG2 1.400 -3 K HG3 1.490 -3 K HD2 1.690 -3 K HD3 1.690 -3 K HE2 2.990 -3 K HE3 2.990 -3 K C 176.000 -3 K CA 55.610 -3 K CB 33.210 -3 K CG 24.910 -3 K CD 29.010 -3 K CE 41.910 -3 K N 123.830 -4 I H 8.300 -4 I HA 4.180 -4 I HB 1.860 -4 I HG12 1.240 -4 I HG13 1.490 -4 I HG2 0.890 -4 I HD1 0.890 -4 I C 175.100 -4 I CA 60.710 -4 I CB 39.410 -4 I CG1 27.710 -4 I CG2 17.210 -4 I CD1 13.010 -4 I N 123.430 -5 D H 8.040 -5 D HA 5.110 -5 D HB2 2.720 -5 D HB3 2.980 -5 D C 176.800 -5 D CA 52.410 -5 D CB 40.410 -5 D N 122.630 -6 L H 9.130 -6 L HA 3.980 -6 L HB2 1.530 -6 L HB3 1.640 -6 L HG 1.820 -6 L HD1 0.460 -6 L HD2 0.700 -6 L C 179.400 -6 L CA 56.110 -6 L CB 44.210 -6 L CG 26.410 -6 L CD1 25.710 -6 L CD2 22.010 -6 L N 123.630 -7 C H 8.830 -7 C HA 4.030 -7 C HB2 3.110 -7 C HB3 3.650 -7 C C 171.900 -7 C CA 61.110 -7 C CB 29.310 -7 C N 113.430 -8 L H 6.730 -8 L HA 4.350 -8 L HB2 1.670 -8 L HB3 1.820 -8 L HG 1.810 -8 L HD1 1.150 -8 L HD2 0.860 -8 L C 181.100 -8 L CA 55.510 -8 L CB 42.710 -8 L CG 27.110 -8 L CD1 26.310 -8 L CD2 22.910 -8 L N 114.530 -9 S H 8.910 -9 S HA 4.810 -9 S HB2 3.950 -9 S HB3 4.070 -9 S C 175.100 -9 S CA 60.410 -9 S CB 62.410 -9 S N 118.730 -10 S H 8.420 -10 S HA 4.330 -10 S HB2 3.910 -10 S HB3 4.150 -10 S C 175.900 -10 S CA 60.710 -10 S CB 62.110 -10 S N 117.230 -11 E H 7.540 -11 E HA 4.450 -11 E HB2 2.190 -11 E HB3 2.560 -11 E HG2 2.210 -11 E HG3 2.710 -11 E C 176.700 -11 E CA 55.810 -11 E CB 29.310 -11 E CG 36.210 -11 E N 120.130 -12 G H 8.100 -12 G HA2 4.520 -12 G HA3 3.740 -12 G C 174.300 -12 G CA 44.810 -12 G N 107.730 -13 S H 7.100 -13 S HA 4.960 -13 S HB2 3.370 -13 S HB3 3.710 -13 S C 172.300 -13 S CA 58.910 -13 S CB 63.610 -13 S N 117.330 -14 E H 8.560 -14 E HA 4.680 -14 E HB2 2.000 -14 E HB3 2.150 -14 E HG2 2.340 -14 E HG3 2.590 -14 E C 174.300 -14 E CA 55.210 -14 E CB 36.010 -14 E CG 36.210 -14 E N 119.230 -15 V H 9.350 -15 V HA 4.960 -15 V HB 1.740 -15 V HG1 0.730 -15 V HG2 0.720 -15 V C 176.000 -15 V CA 61.610 -15 V CB 31.110 -15 V CG1 21.610 -15 V CG2 22.710 -15 V N 126.230 -16 I H 9.100 -16 I HA 4.730 -16 I HB 2.110 -16 I HG12 1.400 -16 I HG13 1.400 -16 I HG2 0.950 -16 I HD1 1.050 -16 I CA 60.110 -16 I CB 41.610 -16 I CG1 26.310 -16 I CG2 18.010 -16 I CD1 14.310 -16 I N 121.730 -17 L HA 4.130 -17 L HB2 1.570 -17 L HB3 1.840 -17 L HG 1.550 -17 L HD1 0.940 -17 L HD2 0.880 -17 L C 175.500 -17 L CA 55.210 -17 L CB 41.410 -17 L CG 27.110 -17 L CD1 25.610 -17 L CD2 22.910 -18 A H 8.290 -18 A HA 5.440 -18 A HB 1.430 -18 A C 180.600 -18 A CA 51.510 -18 A CB 20.410 -18 A N 121.330 -19 T H 9.240 -19 T HA 4.300 -19 T HB 4.700 -19 T HG2 1.510 -19 T C 175.100 -19 T CA 64.510 -19 T CB 70.110 -19 T CG2 23.210 -19 T N 113.230 -20 S H 7.770 -20 S HA 4.880 -20 S HB2 4.040 -20 S HB3 4.040 -20 S C 173.000 -20 S CA 58.710 -20 S CB 66.310 -20 S N 113.430 -21 S H 8.920 -21 S HA 4.850 -21 S HB2 3.930 -21 S HB3 3.930 -21 S C 173.200 -21 S CA 57.810 -21 S CB 63.610 -21 S N 116.830 -22 D H 9.130 -22 D HA 4.580 -22 D HB2 2.570 -22 D HB3 2.570 -22 D C 173.200 -22 D CA 54.010 -22 D CB 43.110 -22 D N 126.730 -23 E H 8.940 -23 E HA 4.030 -23 E HB2 2.090 -23 E HB3 2.090 -23 E HG2 2.310 -23 E HG3 2.310 -23 E C 177.600 -23 E CA 59.110 -23 E CB 29.410 -23 E CG 36.010 -23 E N 126.230 -24 K H 8.420 -24 K HA 4.030 -24 K HB2 1.310 -24 K HB3 1.560 -24 K HG2 1.270 -24 K HG3 1.400 -24 K HD2 1.620 -24 K HD3 1.620 -24 K HE2 2.970 -24 K HE3 2.970 -24 K C 176.600 -24 K CA 56.710 -24 K CB 32.510 -24 K CG 25.110 -24 K CD 28.410 -24 K CE 41.710 -24 K N 116.930 -25 H H 7.820 -25 H HA 4.580 -25 H HB2 2.780 -25 H HB3 3.500 -25 H HD2 6.810 -25 H CA 53.910 -25 H CB 30.110 -25 H CD2 121.110 -25 H N 116.030 -26 P HA 4.940 -26 P HB2 2.330 -26 P HB3 2.490 -26 P HG2 1.720 -26 P HG3 2.030 -26 P HD2 3.320 -26 P HD3 3.470 -26 P CA 62.610 -26 P CB 31.310 -26 P CG 27.010 -26 P CD 50.310 -27 P HA 3.850 -27 P HB2 1.500 -27 P HB3 1.710 -27 P HG2 2.000 -27 P HG3 2.210 -27 P HD2 3.950 -27 P HD3 4.040 -27 P C 177.200 -27 P CA 65.110 -27 P CB 31.310 -27 P CG 27.810 -27 P CD 50.910 -28 E H 9.130 -28 E HA 3.940 -28 E HB2 2.080 -28 E HB3 2.080 -28 E HG2 2.320 -28 E HG3 2.320 -28 E C 177.700 -28 E CA 59.510 -28 E CB 28.210 -28 E CG 36.310 -28 E N 116.630 -29 N H 8.020 -29 N HA 4.380 -29 N HB2 2.220 -29 N HB3 2.850 -29 N HD21 7.350 -29 N HD22 7.200 -29 N C 177.700 -29 N CA 53.610 -29 N CB 37.310 -29 N N 117.830 -29 N ND2 107.700 -30 I H 8.510 -30 I HA 3.400 -30 I HB 1.380 -30 I HG12 0.440 -30 I HG13 1.540 -30 I HG2 0.590 -30 I HD1 -0.710 -30 I C 174.600 -30 I CA 65.510 -30 I CB 39.210 -30 I CG1 30.910 -30 I CG2 18.610 -30 I CD1 10.610 -30 I N 126.130 -31 I H 6.600 -31 I HA 5.180 -31 I HB 3.010 -31 I HG12 1.450 -31 I HG13 1.450 -31 I HG2 0.660 -31 I HD1 0.790 -31 I C 174.600 -31 I CA 60.610 -31 I CB 36.410 -31 I CG1 25.910 -31 I CG2 18.610 -31 I CD1 14.310 -31 I N 107.330 -32 D H 7.440 -32 D HA 4.630 -32 D HB2 2.860 -32 D HB3 3.160 -32 D C 176.800 -32 D CA 53.110 -32 D CB 40.510 -32 D N 117.830 -33 G H 8.860 -33 G HA2 4.040 -33 G HA3 3.820 -33 G C 172.800 -33 G CA 46.110 -33 G N 110.730 -34 N H 7.650 -34 N HA 5.450 -34 N HB2 2.570 -34 N HB3 3.320 -34 N HD21 7.790 -34 N HD22 7.450 -34 N CA 49.110 -34 N CB 40.310 -34 N N 116.230 -34 N ND2 113.200 -35 P HA 4.340 -35 P HB2 2.120 -35 P HB3 2.500 -35 P HG2 2.130 -35 P HG3 2.130 -35 P HD2 3.980 -35 P HD3 4.150 -35 P C 175.800 -35 P CA 64.910 -35 P CB 32.410 -35 P CG 26.710 -35 P CD 51.910 -36 E H 8.440 -36 E HA 4.460 -36 E HB2 2.130 -36 E HB3 2.240 -36 E HG2 2.340 -36 E HG3 2.430 -36 E C 178.400 -36 E CA 57.710 -36 E CB 30.110 -36 E CG 36.710 -36 E N 115.530 -37 T H 7.300 -37 T HA 4.790 -37 T HB 4.170 -37 T HG2 1.200 -37 T C 175.800 -37 T CA 58.510 -37 T CB 69.610 -37 T CG2 21.310 -37 T N 107.030 -38 F H 10.800 -38 F HA 5.350 -38 F HB2 2.250 -38 F HB3 2.250 -38 F HD1 6.680 -38 F HD2 6.680 -38 F HE1 6.920 -38 F HE2 6.920 -38 F C 173.800 -38 F CA 54.410 -38 F CD1 133.010 -38 F CD2 133.010 -38 F CE1 130.510 -38 F CE2 130.510 -39 W H 8.750 -39 W HA 4.930 -39 W HB2 2.910 -39 W HB3 3.020 -39 W HD1 7.370 -39 W HE1 10.410 -39 W HE3 6.750 -39 W HZ2 7.580 -39 W HH2 7.090 -39 W C 175.500 -39 W CA 55.410 -39 W CB 32.210 -39 W CD1 126.710 -39 W CE3 121.210 -39 W CZ2 113.210 -39 W CH2 123.710 -39 W N 124.430 -39 W NE1 131.100 -40 T H 6.500 -40 T HA 5.180 -40 T HB 3.710 -40 T HG2 0.980 -40 T C 171.500 -40 T CA 59.210 -40 T CB 71.810 -40 T CG2 20.210 -40 T N 120.930 -41 T H 7.850 -41 T HA 3.850 -41 T HB 3.710 -41 T HG2 0.820 -41 T C 174.400 -41 T CA 60.910 -41 T CB 70.210 -41 T CG2 21.710 -41 T N 114.030 -42 T H 8.350 -42 T HA 4.550 -42 T HB 4.370 -42 T HG2 1.100 -42 T C 174.900 -42 T CA 61.110 -42 T CB 70.110 -42 T CG2 21.210 -42 T N 108.330 -43 G H 7.410 -43 G HA2 4.240 -43 G HA3 3.920 -43 G C 173.400 -43 G CA 44.210 -43 G N 109.530 -44 M H 8.280 -44 M HA 4.330 -44 M HB2 2.020 -44 M HB3 2.190 -44 M HG2 2.670 -44 M HG3 2.740 -44 M HE 2.190 -44 M C 175.500 -44 M CA 55.210 -44 M CB 33.210 -44 M CG 32.210 -44 M CE 17.110 -44 M N 118.530 -45 F H 8.400 -45 F HA 4.180 -45 F HB2 2.750 -45 F HB3 3.260 -45 F HD1 7.400 -45 F HD2 7.400 -45 F HE1 7.040 -45 F HE2 7.040 -45 F CA 58.710 -45 F CB 38.210 -45 F CD1 131.210 -45 F CD2 131.210 -45 F CE1 130.010 -45 F CE2 130.010 -45 F N 121.230 -46 P HA 5.350 -46 P HB2 2.110 -46 P HB3 2.430 -46 P HG2 1.980 -46 P HG3 2.010 -46 P HD2 3.650 -46 P HD3 3.760 -46 P C 175.500 -46 P CA 62.310 -46 P CB 36.010 -46 P CG 25.110 -46 P CD 51.210 -47 Q H 8.550 -47 Q HA 4.710 -47 Q HB2 2.030 -47 Q HB3 2.030 -47 Q HG2 2.710 -47 Q HG3 2.710 -47 Q C 173.600 -47 Q CA 54.210 -47 Q CB 32.910 -47 Q CG 32.910 -47 Q N 121.130 -48 E H 9.400 -48 E HA 6.020 -48 E HB2 1.860 -48 E HB3 2.160 -48 E HG2 2.300 -48 E HG3 2.300 -48 E C 174.100 -48 E CA 54.610 -48 E CB 36.010 -48 E CG 34.410 -48 E N 118.630 -49 F H 8.260 -49 F HA 4.810 -49 F HB2 2.510 -49 F HB3 2.600 -49 F HD1 6.510 -49 F HD2 6.510 -49 F HE1 6.350 -49 F HE2 6.350 -49 F HZ 6.640 -49 F C 172.400 -49 F CA 57.010 -49 F CB 40.310 -49 F CD1 132.510 -49 F CD2 132.510 -49 F CE1 128.010 -49 F CE2 128.010 -49 F CZ 129.910 -49 F N 111.330 -50 I H 8.460 -50 I HA 5.370 -50 I HB 1.820 -50 I HG12 0.630 -50 I HG13 1.570 -50 I HG2 1.060 -50 I HD1 0.810 -50 I C 175.700 -50 I CA 59.310 -50 I CB 41.610 -50 I CG1 28.510 -50 I CG2 18.810 -50 I CD1 14.310 -50 I N 119.930 -51 I H 9.420 -51 I HA 4.630 -51 I HB 1.580 -51 I HG12 1.060 -51 I HG13 1.810 -51 I HG2 0.240 -51 I HD1 0.800 -51 I C 174.000 -51 I CA 60.510 -51 I CB 40.010 -51 I CG1 28.510 -51 I CG2 15.710 -51 I CD1 13.710 -51 I N 125.730 -52 C H 9.380 -52 C HA 4.350 -52 C HB2 2.600 -52 C HB3 2.600 -52 C C 174.500 -52 C CA 56.110 -52 C CB 29.510 -52 C N 127.930 -53 F H 7.370 -53 F HA 4.810 -53 F HB2 3.080 -53 F HB3 3.080 -53 F HD1 7.080 -53 F HD2 7.080 -53 F HE1 6.870 -53 F HE2 6.870 -53 F HZ 7.040 -53 F C 175.600 -53 F CA 60.310 -53 F CB 39.710 -53 F CD1 132.010 -53 F CD2 132.010 -53 F CE1 127.810 -53 F CE2 127.810 -53 F CZ 130.610 -53 F N 124.530 -54 H H 8.650 -54 H HA 3.950 -54 H HB2 3.490 -54 H HB3 3.660 -54 H HD2 7.530 -54 H HE1 7.370 -54 H C 172.600 -54 H CA 58.010 -54 H CB 25.410 -54 H CD2 120.510 -54 H CE1 138.210 -54 H N 113.730 -55 K H 7.810 -55 K HA 4.450 -55 K HB2 1.670 -55 K HB3 2.330 -55 K HG2 1.270 -55 K HG3 1.450 -55 K HD2 1.700 -55 K HD3 1.700 -55 K HE2 3.130 -55 K HE3 3.130 -55 K C 172.300 -55 K CA 55.310 -55 K CB 33.810 -55 K CG 22.210 -55 K CD 29.410 -55 K CE 41.510 -55 K N 112.930 -56 H H 8.530 -56 H HA 4.900 -56 H HB2 2.870 -56 H HB3 3.210 -56 H C 175.100 -56 H CA 54.710 -56 H CB 30.710 -56 H N 118.930 -57 V H 8.890 -57 V HA 5.000 -57 V HB 1.800 -57 V HG1 0.520 -57 V HG2 -0.130 -57 V C 173.700 -57 V CA 59.010 -57 V CB 33.910 -57 V CG1 21.910 -57 V CG2 17.110 -57 V N 119.730 -58 R H 9.150 -58 R HA 4.680 -58 R HB2 1.460 -58 R HB3 1.810 -58 R HG2 1.370 -58 R HG3 1.450 -58 R HD2 3.090 -58 R HD3 3.090 -58 R C 174.900 -58 R CA 55.310 -58 R CB 30.710 -58 R CG 27.310 -58 R CD 43.310 -58 R N 123.030 -59 I H 9.000 -59 I HA 4.090 -59 I HB 1.900 -59 I HG12 0.800 -59 I HG13 1.500 -59 I HG2 1.220 -59 I HD1 0.800 -59 I C 175.400 -59 I CA 61.810 -59 I CB 40.310 -59 I CG1 29.110 -59 I CG2 18.610 -59 I CD1 14.710 -59 I N 127.430 -60 E H 9.290 -60 E HA 4.800 -60 E HB2 1.780 -60 E HB3 2.160 -60 E HG2 2.280 -60 E HG3 2.280 -60 E C 176.400 -60 E CA 56.310 -60 E CB 32.210 -60 E CG 35.710 -60 E N 121.930 -61 R H 7.640 -61 R HA 5.030 -61 R HB2 1.840 -61 R HB3 1.840 -61 R HG2 1.470 -61 R HG3 1.470 -61 R HD2 3.160 -61 R HD3 3.160 -61 R HE 7.470 -61 R C 173.700 -61 R CA 56.110 -61 R CB 34.510 -61 R CG 27.710 -61 R CD 43.310 -61 R N 117.430 -61 R NE 83.900 -62 L H 9.180 -62 L HA 5.570 -62 L HB2 1.540 -62 L HB3 1.630 -62 L HG 1.740 -62 L HD1 0.820 -62 L HD2 1.100 -62 L C 175.300 -62 L CA 53.710 -62 L CB 47.010 -62 L CG 27.310 -62 L CD1 26.910 -62 L CD2 25.610 -62 L N 124.430 -63 V H 8.850 -63 V HA 5.080 -63 V HB 1.840 -63 V HG1 0.860 -63 V HG2 0.860 -63 V C 175.300 -63 V CA 61.610 -63 V CB 35.210 -63 V CG1 21.010 -63 V CG2 21.010 -63 V N 121.230 -64 I H 9.080 -64 I HA 4.970 -64 I HB 1.830 -64 I HG12 1.350 -64 I HG13 1.720 -64 I HG2 1.050 -64 I HD1 0.990 -64 I C 173.900 -64 I CA 59.510 -64 I CB 41.710 -64 I CG1 28.810 -64 I CG2 16.710 -64 I CD1 14.710 -64 I N 128.030 -65 Q H 8.830 -65 Q HA 6.020 -65 Q HB2 2.070 -65 Q HB3 2.130 -65 Q HG2 2.300 -65 Q HG3 2.300 -65 Q CA 54.410 -65 Q CB 31.210 -65 Q CG 34.410 -65 Q N 124.730 -66 S HA 4.750 -66 S HB2 3.820 -66 S HB3 3.820 -66 S CA 55.410 -66 S CB 67.810 -67 Y H 9.470 -67 Y HA 4.650 -67 Y HB2 2.420 -67 Y HB3 2.670 -67 Y HD1 6.760 -67 Y HD2 6.760 -67 Y HE1 6.360 -67 Y HE2 6.360 -67 Y C 175.100 -67 Y CA 60.110 -67 Y CB 42.610 -67 Y CD1 132.310 -67 Y CD2 132.310 -67 Y CE1 117.910 -67 Y CE2 117.910 -67 Y N 119.630 -68 F H 8.780 -68 F HA 3.990 -68 F HB2 3.360 -68 F HB3 3.780 -68 F HD1 6.450 -68 F HD2 6.450 -68 F HE1 7.060 -68 F HE2 7.060 -68 F HZ 7.270 -68 F C 175.300 -68 F CA 57.910 -68 F CB 36.110 -68 F CD1 129.710 -68 F CD2 129.710 -68 F CE1 131.310 -68 F CE2 131.310 -68 F CZ 129.610 -68 F N 115.130 -69 V H 8.880 -69 V HA 3.490 -69 V HB 2.510 -69 V HG1 0.940 -69 V HG2 1.180 -69 V C 174.100 -69 V CA 65.710 -69 V CB 31.710 -69 V CG1 22.410 -69 V CG2 23.510 -69 V N 123.530 -70 Q H 7.970 -70 Q HA 4.570 -70 Q HB2 -0.140 -70 Q HB3 1.330 -70 Q HG2 1.650 -70 Q HG3 1.930 -70 Q HE21 6.570 -70 Q HE22 6.490 -70 Q C 173.500 -70 Q CA 56.510 -70 Q CB 27.810 -70 Q CG 33.410 -70 Q CD 179.510 -70 Q N 127.130 -70 Q NE2 110.200 -71 T H 7.170 -71 T HA 4.940 -71 T HB 3.660 -71 T HG2 1.120 -71 T C 172.100 -71 T CA 63.210 -71 T CB 70.510 -71 T CG2 21.510 -71 T N 116.430 -72 L H 9.160 -72 L HA 5.350 -72 L HB2 1.210 -72 L HB3 1.800 -72 L HG 1.430 -72 L HD1 0.970 -72 L HD2 0.900 -72 L C 174.200 -72 L CA 52.710 -72 L CB 46.810 -72 L CG 27.110 -72 L CD1 23.510 -72 L CD2 27.010 -72 L N 130.330 -73 K H 9.400 -73 K HA 5.120 -73 K HB2 1.680 -73 K HB3 1.860 -73 K HG2 1.350 -73 K HG3 1.420 -73 K HD2 1.730 -73 K HD3 1.590 -73 K HE2 2.870 -73 K HE3 2.870 -73 K C 174.600 -73 K CA 54.810 -73 K CB 36.310 -73 K CG 25.910 -73 K CD 29.410 -73 K CE 41.810 -73 K N 125.330 -74 I H 9.050 -74 I HA 4.940 -74 I HB 1.480 -74 I HG12 0.410 -74 I HG13 1.180 -74 I HG2 0.450 -74 I HD1 0.550 -74 I C 175.500 -74 I CA 59.910 -74 I CB 40.210 -74 I CG1 26.510 -74 I CG2 17.610 -74 I CD1 14.610 -74 I N 121.230 -75 E H 9.430 -75 E HA 5.270 -75 E HB2 1.770 -75 E HB3 1.770 -75 E HG2 2.070 -75 E HG3 2.070 -75 E C 175.900 -75 E CA 54.110 -75 E CB 33.910 -75 E CG 36.010 -75 E N 126.230 -76 K H 8.980 -76 K HA 5.680 -76 K HB2 1.410 -76 K HB3 1.550 -76 K HG2 0.980 -76 K HG3 1.300 -76 K HD2 -0.440 -76 K HD3 0.970 -76 K HE2 2.280 -76 K HE3 2.280 -76 K C 174.100 -76 K CA 54.310 -76 K CB 37.510 -76 K CG 22.610 -76 K CD 27.410 -76 K CE 41.210 -76 K N 117.330 -77 S H 8.380 -77 S HA 5.000 -77 S HB2 2.440 -77 S HB3 2.920 -77 S HG 5.300 -77 S C 174.600 -77 S CA 55.210 -77 S CB 65.710 -77 S N 117.130 -78 T H 8.850 -78 T HA 4.800 -78 T HB 4.510 -78 T HG2 0.990 -78 T C 174.600 -78 T CA 62.210 -78 T CB 67.810 -78 T CG2 22.310 -78 T N 116.230 -79 S H 8.470 -79 S HA 4.470 -79 S HB2 3.900 -79 S HB3 4.150 -79 S C 174.200 -79 S CA 58.710 -79 S CB 63.510 -79 S N 119.130 -80 K H 8.510 -80 K HA 4.260 -80 K HB2 1.940 -80 K HB3 1.940 -80 K HG2 1.520 -80 K HG3 1.590 -80 K HD2 1.760 -80 K HD3 1.760 -80 K HE2 3.060 -80 K HE3 3.060 -80 K C 178.200 -80 K CA 59.010 -80 K CB 32.610 -80 K CG 25.310 -80 K CD 29.210 -80 K CE 42.110 -80 K N 121.930 -81 E H 7.900 -81 E HA 4.630 -81 E HB2 1.680 -81 E HB3 1.990 -81 E HG2 2.200 -81 E HG3 2.200 -81 E CA 53.510 -81 E CB 30.710 -81 E CG 35.810 -81 E N 121.630 -82 P HA 3.230 -82 P HB2 0.920 -82 P HB3 2.050 -82 P HG2 1.850 -82 P HG3 1.850 -82 P HD2 3.300 -82 P HD3 3.550 -82 P C 173.000 -82 P CA 61.310 -82 P CB 26.310 -82 P CG 27.110 -82 P CD 48.710 -83 V H 8.210 -83 V HA 4.420 -83 V HB 2.050 -83 V HG1 0.670 -83 V HG2 0.590 -83 V C 173.500 -83 V CA 58.610 -83 V CB 35.910 -83 V CG1 21.310 -83 V CG2 17.810 -83 V N 120.030 -84 D H 8.500 -84 D HA 4.230 -84 D HB2 2.730 -84 D HB3 2.730 -84 D C 175.800 -84 D CA 55.210 -84 D CB 38.110 -84 D N 117.730 -85 F H 8.130 -85 F HA 4.200 -85 F HB2 2.840 -85 F HB3 3.020 -85 F HD1 6.860 -85 F HD2 6.860 -85 F HE1 6.540 -85 F HE2 6.540 -85 F HZ 6.890 -85 F C 176.700 -85 F CA 60.110 -85 F CB 40.110 -85 F CD1 130.910 -85 F CD2 130.910 -85 F CE1 127.310 -85 F CE2 127.310 -85 F CZ 131.710 -85 F N 116.430 -86 E H 9.230 -86 E HA 4.780 -86 E HB2 2.060 -86 E HB3 2.150 -86 E HG2 2.400 -86 E HG3 2.400 -86 E C 175.900 -86 E CA 54.110 -86 E CB 33.110 -86 E CG 35.710 -86 E N 122.130 -87 Q H 8.700 -87 Q HA 4.160 -87 Q HB2 2.150 -87 Q HB3 2.150 -87 Q HG2 2.500 -87 Q HG3 2.500 -87 Q HE21 7.690 -87 Q HE22 6.790 -87 Q C 175.100 -87 Q CA 58.010 -87 Q CB 28.610 -87 Q CG 33.710 -87 Q CD 180.210 -87 Q N 122.730 -87 Q NE2 112.300 -88 W H 9.020 -88 W HA 5.290 -88 W HB2 2.970 -88 W HB3 3.770 -88 W HD1 7.460 -88 W HE1 9.860 -88 W HE3 6.750 -88 W HZ2 6.790 -88 W HZ3 6.340 -88 W HH2 6.740 -88 W C 174.200 -88 W CA 58.010 -88 W CB 30.610 -88 W CD1 125.410 -88 W CE3 121.210 -88 W CZ2 113.210 -88 W CZ3 117.810 -88 W CH2 123.310 -88 W N 125.830 -88 W NE1 128.500 -89 I H 8.500 -89 I HA 4.390 -89 I HB 1.270 -89 I HG12 0.250 -89 I HG13 0.250 -89 I HG2 0.520 -89 I HD1 -0.300 -89 I C 174.800 -89 I CA 59.210 -89 I CB 42.010 -89 I CG1 26.310 -89 I CG2 16.910 -89 I CD1 12.410 -89 I N 119.830 -90 E H 8.410 -90 E HA 5.100 -90 E HB2 1.960 -90 E HB3 1.960 -90 E HG2 2.080 -90 E HG3 2.080 -90 E C 174.200 -90 E CA 55.910 -90 E CB 32.310 -90 E CG 35.810 -90 E N 128.230 -91 K H 9.170 -91 K HA 4.640 -91 K HB2 1.490 -91 K HB3 1.650 -91 K HG2 1.260 -91 K HG3 1.320 -91 K HD2 1.610 -91 K HD3 1.710 -91 K HE2 2.960 -91 K HE3 2.960 -91 K C 173.000 -91 K CA 54.810 -91 K CB 37.110 -91 K CG 24.510 -91 K CD 28.510 -91 K CE 41.910 -91 K N 125.630 -92 D H 8.350 -92 D HA 5.470 -92 D HB2 2.550 -92 D HB3 2.620 -92 D C 175.900 -92 D CA 53.010 -92 D CB 41.410 -92 D N 123.930 -93 L H 9.010 -93 L HA 4.590 -93 L HB2 1.840 -93 L HB3 1.950 -93 L HG 1.640 -93 L HD1 0.760 -93 L HD2 0.720 -93 L CA 55.110 -93 L CB 42.610 -93 L CG 29.210 -93 L CD1 25.210 -93 L CD2 24.710 -93 L N 126.730 -94 V H 8.320 -94 V HA 4.400 -94 V HB 2.080 -94 V HG1 0.930 -94 V HG2 0.980 -94 V C 176.500 -94 V CA 61.310 -94 V CB 33.510 -94 V CG1 21.210 -94 V CG2 20.710 -94 V N 116.430 -95 H H 8.360 -95 H HA 4.550 -95 H HB2 1.440 -95 H HB3 2.090 -95 H HD2 6.620 -95 H C 174.300 -95 H CA 55.510 -95 H CB 30.810 -95 H CD2 117.010 -95 H N 126.430 -96 T H 8.410 -96 T HA 4.000 -96 T HB 3.760 -96 T HG2 1.010 -96 T C 172.900 -96 T CA 60.710 -96 T CB 70.010 -96 T CG2 21.310 -96 T N 124.830 -97 E H 8.340 -97 E HA 3.930 -97 E HB2 1.930 -97 E HB3 1.980 -97 E HG2 2.260 -97 E HG3 2.260 -97 E C 177.400 -97 E CA 58.010 -97 E CB 29.410 -97 E CG 35.610 -97 E N 125.230 -98 G H 8.820 -98 G HA2 4.150 -98 G HA3 3.710 -98 G C 173.300 -98 G CA 45.510 -98 G N 112.930 -99 Q H 7.860 -99 Q HA 4.610 -99 Q HB2 1.720 -99 Q HB3 2.040 -99 Q HG2 2.230 -99 Q HG3 2.230 -99 Q HE21 7.590 -99 Q HE22 6.840 -99 Q C 174.100 -99 Q CA 53.710 -99 Q CB 31.710 -99 Q CG 33.210 -99 Q CD 180.310 -99 Q N 118.630 -99 Q NE2 112.300 -100 L H 8.280 -100 L HA 3.950 -100 L HB2 1.330 -100 L HB3 1.410 -100 L HG 1.380 -100 L HD1 0.230 -100 L HD2 0.190 -100 L C 178.000 -100 L CA 55.510 -100 L CB 41.910 -100 L CG 26.010 -100 L CD1 24.110 -100 L CD2 23.010 -100 L N 122.630 -101 Q H 9.360 -101 Q HA 4.350 -101 Q HB2 2.000 -101 Q HB3 2.500 -101 Q HG2 2.600 -101 Q HG3 2.600 -101 Q C 175.300 -101 Q CA 55.810 -101 Q CB 28.810 -101 Q CG 36.110 -101 Q N 122.530 -102 N H 8.590 -102 N HA 5.420 -102 N HB2 2.500 -102 N HB3 2.780 -102 N HD21 7.260 -102 N HD22 6.620 -102 N C 173.900 -102 N CA 52.610 -102 N CB 40.610 -102 N CG 176.710 -102 N N 124.030 -102 N ND2 111.100 -103 E H 8.840 -103 E HA 4.730 -103 E HB2 1.820 -103 E HB3 1.960 -103 E HG2 2.110 -103 E HG3 2.110 -103 E C 174.100 -103 E CA 54.810 -103 E CB 32.210 -103 E CG 35.010 -103 E N 124.830 -104 E H 8.650 -104 E HA 5.110 -104 E HB2 1.970 -104 E HB3 1.970 -104 E HG2 2.070 -104 E HG3 2.140 -104 E C 175.600 -104 E CA 54.710 -104 E CB 31.210 -104 E CG 36.510 -104 E N 125.330 -105 I H 9.520 -105 I HA 4.270 -105 I HB 1.630 -105 I HG12 0.900 -105 I HG13 1.430 -105 I HG2 0.630 -105 I HD1 0.630 -105 I C 174.900 -105 I CA 60.410 -105 I CB 41.110 -105 I CG1 27.110 -105 I CG2 17.410 -105 I CD1 13.810 -105 I N 127.430 -106 V H 8.810 -106 V HA 3.990 -106 V HB 2.060 -106 V HG1 0.980 -106 V HG2 0.980 -106 V C 174.600 -106 V CA 63.910 -106 V CB 30.610 -106 V CG1 21.110 -106 V CG2 21.110 -106 V N 129.630 -107 A H 7.310 -107 A HA 4.290 -107 A HB 0.760 -107 A C 173.000 -107 A CA 51.510 -107 A CB 21.310 -107 A N 131.930 -108 H H 8.370 -108 H HA 5.800 -108 H HB2 3.220 -108 H HB3 3.220 -108 H HD2 7.200 -108 H C 176.300 -108 H CA 53.810 -108 H CB 31.210 -108 H CD2 119.710 -108 H N 116.830 -110 G H 8.310 -110 G HA2 4.120 -110 G HA3 3.710 -110 G C 170.500 -110 G CA 45.310 -110 G N 111.330 -111 S H 8.390 -111 S HA 5.550 -111 S HB2 3.780 -111 S HB3 3.780 -111 S C 173.000 -111 S CA 57.310 -111 S CB 64.610 -111 S N 118.630 -112 A H 9.060 -112 A HA 4.800 -112 A HB 1.250 -112 A C 175.500 -112 A CA 52.310 -112 A CB 23.810 -112 A N 122.330 -113 T H 9.730 -113 T HA 5.040 -113 T HB 3.890 -113 T HG1 5.680 -113 T HG2 0.670 -113 T C 176.900 -113 T CA 62.310 -113 T CB 68.610 -113 T CG2 22.810 -113 T N 109.430 -114 Y H 7.830 -114 Y HA 5.670 -114 Y HB2 2.700 -114 Y HB3 3.000 -114 Y HD1 7.040 -114 Y HD2 7.040 -114 Y HE1 6.600 -114 Y HE2 6.600 -114 Y C 175.500 -114 Y CA 57.010 -114 Y CB 45.310 -114 Y CD1 132.410 -114 Y CD2 132.410 -114 Y CE1 118.010 -114 Y CE2 118.010 -114 Y N 119.530 -115 L H 8.910 -115 L HA 5.510 -115 L HB2 1.330 -115 L HB3 1.880 -115 L HG 1.910 -115 L HD1 1.180 -115 L HD2 1.060 -115 L C 174.300 -115 L CA 53.510 -115 L CB 47.610 -115 L CG 27.410 -115 L CD1 26.810 -115 L CD2 24.310 -115 L N 118.230 -116 R H 8.940 -116 R HA 4.640 -116 R HB2 0.220 -116 R HB3 1.040 -116 R HG2 0.770 -116 R HG3 0.850 -116 R HD2 2.080 -116 R HD3 2.430 -116 R HE 7.260 -116 R C 172.700 -116 R CA 54.710 -116 R CB 33.310 -116 R CG 25.910 -116 R CD 43.410 -116 R N 125.030 -116 R NE 84.230 -117 F H 8.930 -117 F HA 4.590 -117 F HB2 1.460 -117 F HB3 1.880 -117 F HD1 6.880 -117 F HD2 6.880 -117 F HE1 7.140 -117 F HE2 7.170 -117 F HZ 7.060 -117 F C 173.600 -117 F CA 56.510 -117 F CB 40.810 -117 F CD1 131.710 -117 F CD2 131.710 -117 F CE1 130.410 -117 F CE2 130.410 -117 F CZ 128.710 -117 F N 128.230 -118 I H 9.350 -118 I HA 4.620 -118 I HB 1.800 -118 I HG12 0.720 -118 I HG13 1.190 -118 I HG2 0.820 -118 I HD1 0.550 -118 I C 176.100 -118 I CA 60.410 -118 I CB 40.610 -118 I CG1 27.310 -118 I CG2 18.510 -118 I CD1 14.310 -118 I N 121.430 -119 I H 9.760 -119 I HA 4.480 -119 I HB 2.300 -119 I HG12 1.270 -119 I HG13 1.930 -119 I HG2 0.980 -119 I HD1 1.260 -119 I C 174.800 -119 I CA 61.210 -119 I CB 37.610 -119 I CG1 27.610 -119 I CG2 20.110 -119 I CD1 14.410 -119 I N 128.330 -120 V H 8.550 -120 V HA 3.650 -120 V HB 1.780 -120 V HG1 0.960 -120 V HG2 0.990 -120 V C 175.400 -120 V CA 65.310 -120 V CB 32.810 -120 V CG1 20.610 -120 V CG2 22.510 -120 V N 129.430 -121 S H 7.590 -121 S HA 4.100 -121 S HB2 3.660 -121 S HB3 3.660 -121 S C 171.500 -121 S CA 56.210 -121 S CB 65.210 -121 S N 107.930 -122 A H 8.300 -122 A HA 4.760 -122 A HB 0.760 -122 A C 176.200 -122 A CA 50.410 -122 A CB 24.810 -122 A N 123.230 -123 F H 8.670 -123 F HA 4.160 -123 F HB2 1.960 -123 F HB3 3.010 -123 F HD1 6.840 -123 F HD2 6.840 -123 F HE1 7.350 -123 F HE2 7.350 -123 F HZ 7.580 -123 F C 173.600 -123 F CA 59.110 -123 F CB 40.210 -123 F CD1 131.010 -123 F CD2 131.010 -123 F CE1 132.210 -123 F CE2 132.210 -123 F CZ 130.310 -123 F N 116.030 -124 D H 6.910 -124 D HA 4.260 -124 D HB2 1.030 -124 D HB3 1.590 -124 D C 175.600 -124 D CA 52.110 -124 D CB 42.810 -124 D N 118.830 -125 H H 10.960 -125 H HA 4.460 -125 H HB2 3.240 -125 H HB3 3.240 -125 H HD2 7.300 -125 H C 172.800 -125 H CA 57.110 -125 H CB 29.210 -125 H CD2 120.610 -125 H N 120.330 -126 F H 7.310 -126 F HA 4.700 -126 F HB2 2.820 -126 F HB3 3.100 -126 F HD1 6.680 -126 F HD2 6.680 -126 F HE1 7.280 -126 F HE2 7.280 -126 F C 170.100 -126 F CA 54.810 -126 F CB 41.010 -126 F CD1 131.810 -126 F CD2 131.810 -126 F CE1 130.810 -126 F CE2 130.810 -126 F N 116.630 -127 A H 8.380 -127 A HA 4.910 -127 A HB 1.510 -127 A C 175.600 -127 A CA 50.910 -127 A CB 23.210 -127 A N 117.430 -128 S H 8.810 -128 S HA 6.010 -128 S HB2 3.580 -128 S HB3 3.680 -128 S C 173.800 -128 S CA 56.510 -128 S CB 66.910 -128 S N 112.830 -129 V H 9.440 -129 V HA 4.570 -129 V HB 2.300 -129 V HG1 1.020 -129 V HG2 1.290 -129 V CA 62.810 -129 V CB 34.710 -129 V CG1 22.810 -129 V CG2 20.910 -129 V N 121.430 -130 H H 9.650 -130 H HA 4.810 -130 H HD2 7.170 -130 H C 176.600 -130 H CA 57.810 -130 H CD2 119.810 -131 S H 8.360 -131 S HA 5.530 -131 S HB2 3.740 -131 S HB3 3.940 -131 S C 172.800 -131 S CA 57.810 -131 S CB 66.610 -131 S N 114.730 -132 V H 7.460 -132 V HA 4.700 -132 V HB 1.570 -132 V HG1 0.880 -132 V HG2 0.690 -132 V C 173.900 -132 V CA 63.210 -132 V CB 34.610 -132 V CG1 22.010 -132 V CG2 22.210 -132 V N 123.030 -133 S H 9.020 -133 S HA 5.630 -133 S HB2 3.440 -133 S HB3 3.770 -133 S C 172.800 -133 S CA 56.810 -133 S CB 66.910 -133 S N 121.230 -134 A H 8.240 -134 A HA 5.620 -134 A HB 1.540 -134 A C 175.800 -134 A CA 50.910 -134 A CB 23.310 -134 A N 123.030 -135 E H 8.780 -135 E HA 5.060 -135 E HB2 1.970 -135 E HB3 2.080 -135 E HG2 2.310 -135 E HG3 2.310 -135 E C 176.300 -135 E CA 54.110 -135 E CB 32.910 -135 E CG 36.310 -135 E N 121.730 -136 G H 8.730 -136 G HA2 5.210 -136 G HA3 3.950 -136 G C 172.000 -136 G CA 45.910 -136 G N 111.030 -137 T H 8.740 -137 T HA 4.840 -137 T HB 4.080 -137 T HG2 1.190 -137 T C 172.800 -137 T CA 59.810 -137 T CB 72.310 -137 T CG2 21.810 -137 T N 113.930 -138 V H 8.690 -138 V HA 4.080 -138 V HB 2.030 -138 V HG1 0.920 -138 V HG2 0.970 -138 V C 176.100 -138 V CA 63.310 -138 V CB 32.710 -138 V CG1 21.510 -138 V CG2 21.210 -138 V N 122.930 -139 V H 8.830 -139 V HA 3.950 -139 V HB 1.640 -139 V HG1 0.710 -139 V HG2 0.590 -139 V C 176.000 -139 V CA 63.410 -139 V CB 32.210 -139 V CG1 20.910 -139 V CG2 21.010 -139 V N 128.630 -140 S H 8.150 -140 S HA 4.570 -140 S HB2 3.830 -140 S HB3 3.940 -140 S C 173.700 -140 S CA 58.010 -140 S CB 64.510 -140 S N 116.430 -141 N H 8.650 -141 N HA 4.810 -141 N HB2 2.810 -141 N HB3 2.890 -141 N HD21 7.620 -141 N HD22 6.920 -141 N C 175.100 -141 N CA 53.410 -141 N CB 38.810 -141 N CG 176.710 -141 N N 121.130 -141 N ND2 112.300 -142 L H 8.300 -142 L HA 4.460 -142 L HB2 1.590 -142 L HB3 1.590 -142 L HG 1.570 -142 L HD1 0.870 -142 L HD2 0.840 -142 L C 177.000 -142 L CA 55.210 -142 L CB 42.310 -142 L CG 27.210 -142 L CD1 24.910 -142 L CD2 23.310 -142 L N 121.930 -143 S H 8.300 -143 S HA 4.510 -143 S HB2 3.910 -143 S HB3 3.910 -143 S C 173.600 -143 S CA 64.010 -143 S CB 58.410 -143 S N 116.930 -144 S H 7.990 -144 S HA 4.300 -144 S HB2 3.880 -144 S HB3 3.880 -144 S CA 60.010 -144 S CB 64.610 -144 S N 123.230 - -S2 -1 0.447604317443 M -2 0.472096829475 R -3 0.566402960723 K -4 0.647925627894 I -5 0.763469082481 D -6 0.822748205648 L -7 0.864955349212 C -8 0.856223697696 L -9 0.805097314328 S -10 0.747497049388 S -11 0.724413120578 E -12 0.746097207866 G -13 0.799149125579 S -14 0.83774386141 E -15 0.852317776641 V -16 0.854898090021 I -17 0.849997820139 L -18 0.85498514598 A -19 0.829263497382 T -20 0.820964329243 S -21 0.817059998698 S -22 0.830147648152 D -23 0.821583455022 E -24 0.78107472278 K -25 0.766632042812 H -26 0.783495226022 P -27 0.828402693996 P -28 0.865836566812 E -29 0.885583798621 N -30 0.902663230984 I -31 0.891344367742 I -32 0.849760229162 D -33 0.806962036439 G -34 0.794298088709 N -35 0.811233878371 P -36 0.853471237146 E -37 0.883249184746 T -38 0.909198024022 F -39 0.900503979143 W -40 0.887124668132 T -41 0.811703686941 T -42 0.722418409944 T -43 0.68271554673 G -44 0.712033259163 M -45 0.79872990191 F -46 0.867831367744 P -47 0.900696167735 Q -48 0.915015675307 E -49 0.908540243255 F -50 0.897186250362 I -51 0.864602935604 I -52 0.851387544191 C -53 0.852007977283 F -54 0.865233941058 H -55 0.872058729095 K -56 0.861275931039 H -57 0.859404724638 V -58 0.824518608148 R -59 0.816300186832 I -60 0.824742148088 E -61 0.869828288895 R -62 0.901873982642 L -63 0.911656877106 V -64 0.914977054105 I -65 0.90864471672 Q -66 0.887534576181 S -67 0.869520366249 Y -68 0.857380414031 F -69 0.864878816627 V -70 0.878696188779 Q -71 0.900399466097 T -72 0.914376134851 L -73 0.911544842192 K -74 0.90794489672 I -75 0.904630568473 E -76 0.90067557978 K -77 0.821011489385 S -78 0.741651312102 T -79 0.693082695956 S -80 0.741868028422 K -81 0.819409377919 E -82 0.896509666784 P -83 0.893101107704 V -84 0.872938009548 D -85 0.837452579449 F -86 0.819742566308 E -87 0.814944287851 Q -88 0.835533807931 W -89 0.859148626846 I -90 0.876560741672 E -91 0.869019054328 K -92 0.83291233765 D -93 0.77865320836 L -94 0.764817676256 V -95 0.775263688019 H -96 0.808694591721 T -97 0.810957621618 E -98 0.790840641555 G -99 0.767482161057 Q -100 0.742951815369 L -101 0.757456748244 Q -102 0.792550676199 N -103 0.834815435015 E -104 0.844925377588 E -105 0.842878665609 I -106 0.850792275669 V -107 0.870638320363 A -108 0.887072480692 H -118 0.827376969797 I -138 0.497379657586 V -143 0.301395642507 S - -pH -6.50 diff --git a/train_model/shifts/A007_bmr6457.tab b/train_model/shifts/A007_bmr6457.tab deleted file mode 100644 index 13dbd9d..0000000 --- a/train_model/shifts/A007_bmr6457.tab +++ /dev/null @@ -1,908 +0,0 @@ -DATA SEQUENCE MQIFVKTLTGKTITLEVEPSDTIENVKAKIQDKEGIPPDQQRLIFAGKQLEDGRTLSDYNIQKESTLHLVLRLRGG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 M HA 4.230 -1 M HB2 2.080 -1 M HG2 2.020 -1 M HE 1.660 -1 M C 170.270 -1 M CA 54.440 -1 M CB 33.260 -1 M CG 30.940 -1 M CE 17.850 -2 Q H 8.900 -2 Q HA 5.250 -2 Q HB2 1.870 -2 Q HB3 1.690 -2 Q HG2 1.810 -2 Q HE21 7.650 -2 Q HE22 6.790 -2 Q C 175.650 -2 Q CA 55.070 -2 Q CB 30.750 -2 Q CG 34.620 -2 Q N 123.550 -2 Q NE2 111.950 -3 I H 8.320 -3 I HA 4.210 -3 I HB 1.790 -3 I HG12 0.830 -3 I HG2 0.650 -3 I HD1 0.600 -3 I C 172.180 -3 I CA 59.560 -3 I CB 42.200 -3 I CG1 25.160 -3 I CG2 17.970 -3 I CD1 14.320 -3 I N 115.670 -4 F H 8.610 -4 F HA 5.630 -4 F HB2 2.880 -4 F HB3 3.060 -4 F HD1 7.080 -4 F HE1 7.250 -4 F C 175.050 -4 F CA 55.200 -4 F CB 41.470 -4 F CD1 132.200 -4 F CE1 131.120 -4 F N 118.440 -5 V H 9.300 -5 V HA 4.720 -5 V HB 1.920 -5 V HG1 0.700 -5 V HG2 0.740 -5 V C 174.600 -5 V CA 60.610 -5 V CB 34.220 -5 V CG1 22.480 -5 V CG2 20.920 -5 V N 121.330 -6 K H 8.820 -6 K HA 5.370 -6 K HB2 1.350 -6 K HB3 1.670 -6 K HG2 1.290 -6 K HD2 1.580 -6 K HE2 2.910 -6 K C 176.870 -6 K CA 54.510 -6 K CB 35.040 -6 K CG 25.140 -6 K CD 29.240 -6 K CE 41.810 -6 K N 127.850 -7 T H 8.730 -7 T HA 4.970 -7 T HB 4.820 -7 T HG2 1.200 -7 T C 176.640 -7 T CA 60.460 -7 T CB 70.620 -7 T CG2 21.560 -7 T N 115.730 -8 L H 9.100 -8 L HA 4.310 -8 L HB2 1.780 -8 L HB3 1.940 -8 L HG 1.880 -8 L HD1 1.050 -8 L HD2 0.990 -8 L C 178.530 -8 L CA 57.570 -8 L CB 41.960 -8 L CG 27.370 -8 L CD1 25.320 -8 L CD2 23.910 -8 L N 121.660 -9 T H 7.630 -9 T HA 4.430 -9 T HB 4.590 -9 T HG2 1.270 -9 T C 175.250 -9 T CA 61.390 -9 T CB 69.130 -9 T CG2 21.880 -9 T N 105.920 -10 G H 7.810 -10 G HA2 3.610 -10 G C 173.800 -10 G CA 45.450 -10 G N 109.220 -11 K H 7.280 -11 K HA 4.360 -11 K HB2 1.720 -11 K HB3 1.820 -11 K HG2 1.270 -11 K HD2 1.650 -11 K HE2 2.940 -11 K C 175.670 -11 K CA 56.270 -11 K CB 33.190 -11 K CG 25.080 -11 K CD 29.200 -11 K CE 41.870 -11 K N 121.930 -12 T H 8.650 -12 T HA 5.050 -12 T HB 3.950 -12 T HG2 1.100 -12 T C 174.050 -12 T CA 62.380 -12 T CB 69.900 -12 T CG2 22.040 -12 T N 120.770 -13 I H 9.450 -13 I HA 4.540 -13 I HB 1.880 -13 I HG12 1.100 -13 I HG2 0.880 -13 I HD1 0.730 -13 I C 174.950 -13 I CA 59.970 -13 I CB 40.940 -13 I CG1 27.000 -13 I CG2 17.880 -13 I CD1 14.470 -13 I N 127.440 -14 T H 8.710 -14 T HA 4.960 -14 T HB 4.030 -14 T HG2 1.130 -14 T C 173.520 -14 T CA 61.930 -14 T CB 69.640 -14 T CG2 21.860 -14 T N 121.850 -15 L H 8.710 -15 L HA 4.780 -15 L HB2 1.220 -15 L HB3 1.360 -15 L HG 1.430 -15 L HD1 0.710 -15 L HD2 0.780 -15 L C 174.400 -15 L CA 52.820 -15 L CB 47.060 -15 L CG 26.850 -15 L CD1 27.160 -15 L CD2 24.260 -15 L N 125.130 -16 E H 8.140 -16 E HA 4.920 -16 E HB2 1.940 -16 E HB3 1.850 -16 E HG2 2.160 -16 E C 175.590 -16 E CA 54.810 -16 E CB 29.440 -16 E CG 34.900 -16 E N 122.490 -17 V H 8.900 -17 V HA 4.710 -17 V HB 2.330 -17 V HG1 0.720 -17 V HG2 0.450 -17 V C 173.890 -17 V CA 58.420 -17 V CB 36.390 -17 V CG1 22.330 -17 V CG2 19.600 -17 V N 117.540 -18 E H 8.640 -18 E HA 5.080 -18 E HB2 2.200 -18 E HB3 1.630 -18 E HG2 2.310 -18 E C 175.890 -18 E CA 52.710 -18 E CB 30.300 -18 E CG 34.280 -18 E N 119.320 -19 P HA 4.140 -19 P HB2 2.450 -19 P HB3 2.020 -19 P HG2 2.080 -19 P HD2 3.820 -19 P C 175.040 -19 P CA 65.460 -19 P CB 31.940 -19 P CG 28.020 -19 P CD 50.570 -19 P N 134.110 -20 S H 7.040 -20 S HA 4.370 -20 S HB2 3.790 -20 S HB3 4.150 -20 S C 174.390 -20 S CA 57.390 -20 S CB 63.360 -20 S N 103.730 -21 D H 8.030 -21 D HA 4.700 -21 D HB2 2.540 -21 D HB3 2.960 -21 D C 176.090 -21 D CA 55.690 -21 D CB 40.790 -21 D N 123.810 -22 T H 7.900 -22 T HA 4.920 -22 T HB 4.830 -22 T HG2 1.280 -22 T C 176.480 -22 T CA 59.680 -22 T CB 71.190 -22 T CG2 22.180 -22 T N 109.130 -23 I H 8.560 -23 I HA 3.660 -23 I HB 2.570 -23 I HG12 1.290 -23 I HG2 0.790 -23 I HD1 0.580 -23 I C 178.770 -23 I CA 62.250 -23 I CB 34.340 -23 I CG1 27.930 -23 I CG2 18.110 -23 I CD1 9.470 -23 I N 121.520 -24 E H 9.760 -24 E HA 3.920 -24 E HB2 2.060 -24 E HG2 2.390 -24 E C 178.370 -24 E CA 60.210 -24 E CB 28.270 -24 E CG 34.660 -24 E N 121.160 -25 N H 7.920 -25 N HA 4.530 -25 N HB2 2.870 -25 N HB3 3.210 -25 N HD21 7.820 -25 N HD22 6.890 -25 N C 178.110 -25 N CA 56.050 -25 N CB 38.440 -25 N N 120.900 -25 N ND2 109.700 -26 V H 8.070 -26 V HA 3.400 -26 V HB 2.360 -26 V HG1 0.700 -26 V HG2 0.990 -26 V C 177.680 -26 V CA 67.650 -26 V CB 30.830 -26 V CG1 21.550 -26 V CG2 23.670 -26 V N 122.040 -27 K H 8.560 -27 K HA 4.580 -27 K HB2 1.440 -27 K HB3 2.050 -27 K HG2 1.390 -27 K HD2 1.660 -27 K HE2 2.640 -27 K C 180.280 -27 K CA 59.240 -27 K CB 33.720 -27 K CG 26.270 -27 K CD 30.390 -27 K CE 42.380 -27 K N 119.190 -28 A H 8.060 -28 A HA 4.160 -28 A HB 1.640 -28 A C 180.030 -28 A CA 55.360 -28 A CB 17.700 -28 A N 123.770 -29 K H 7.850 -29 K HA 4.210 -29 K HB2 1.940 -29 K HB3 2.150 -29 K HG2 1.600 -29 K HD2 1.480 -29 K HE2 2.990 -29 K C 180.050 -29 K CA 59.640 -29 K CB 33.280 -29 K CG 26.470 -29 K CD 30.060 -29 K CE 42.310 -29 K N 120.270 -30 I H 8.280 -30 I HA 3.510 -30 I HB 2.370 -30 I HG12 0.710 -30 I HG2 0.710 -30 I HD1 0.900 -30 I C 178.040 -30 I CA 66.140 -30 I CB 36.790 -30 I CG1 31.120 -30 I CG2 17.090 -30 I CD1 15.300 -30 I N 121.410 -31 Q H 8.580 -31 Q HA 3.830 -31 Q HB2 2.510 -31 Q HB3 1.950 -31 Q HG2 2.270 -31 Q HE21 7.630 -31 Q HE22 6.800 -31 Q C 178.620 -31 Q CA 59.990 -31 Q CB 27.710 -31 Q CG 33.720 -31 Q N 123.820 -31 Q NE2 109.850 -32 D H 8.010 -32 D HA 4.350 -32 D HB2 2.810 -32 D HB3 2.890 -32 D C 176.980 -32 D CA 57.180 -32 D CB 40.570 -32 D N 119.690 -33 K H 7.430 -33 K HA 4.340 -33 K HB2 1.990 -33 K HB3 1.850 -33 K HG2 1.610 -33 K HD2 1.710 -33 K HE2 3.110 -33 K C 177.600 -33 K CA 58.040 -33 K CB 34.160 -33 K CG 25.360 -33 K CD 28.860 -33 K CE 42.020 -33 K N 115.460 -34 E H 8.740 -34 E HA 4.620 -34 E HB2 1.720 -34 E HB3 2.270 -34 E HG2 2.200 -34 E C 177.570 -34 E CA 55.160 -34 E CB 32.650 -34 E CG 35.180 -34 E N 114.200 -35 G H 8.530 -35 G HA2 3.930 -35 G C 173.690 -35 G CA 46.070 -35 G N 108.980 -36 I H 6.150 -36 I HA 4.450 -36 I HB 1.410 -36 I HG12 1.100 -36 I HG2 0.950 -36 I HD1 0.790 -36 I C 173.320 -36 I CA 57.740 -36 I CB 40.570 -36 I CG1 27.000 -36 I CG2 17.860 -36 I CD1 13.580 -36 I N 120.210 -37 P HA 4.630 -37 P HB2 1.970 -37 P HG2 2.050 -37 P HD2 3.580 -37 P C 176.670 -37 P CA 61.650 -37 P CB 31.840 -37 P CG 28.260 -37 P CD 51.140 -37 P N 141.570 -38 P HA 4.120 -38 P HB2 2.230 -38 P HB3 2.060 -38 P HG2 1.620 -38 P HD2 3.760 -38 P C 178.050 -38 P CA 66.250 -38 P CB 32.880 -38 P CG 27.660 -38 P CD 51.160 -38 P N 135.260 -39 D H 8.550 -39 D HA 4.430 -39 D HB2 2.720 -39 D HB3 2.800 -39 D C 176.820 -39 D CA 55.630 -39 D CB 39.530 -39 D N 113.710 -40 Q H 7.820 -40 Q HA 4.460 -40 Q HB2 2.460 -40 Q HB3 1.840 -40 Q HG2 2.410 -40 Q HE21 7.630 -40 Q HE22 6.740 -40 Q C 175.110 -40 Q CA 55.630 -40 Q CB 30.130 -40 Q CG 34.450 -40 Q N 117.110 -40 Q NE2 110.750 -41 Q H 7.480 -41 Q HA 4.240 -41 Q HB2 1.920 -41 Q HG2 1.660 -41 Q HE21 6.220 -41 Q HE22 6.520 -41 Q C 176.030 -41 Q CA 56.460 -41 Q CB 31.640 -41 Q CG 33.470 -41 Q N 118.050 -41 Q NE2 104.170 -42 R H 8.530 -42 R HA 4.500 -42 R HB2 1.640 -42 R HB3 1.730 -42 R HG2 1.420 -42 R HD2 3.060 -42 R C 173.780 -42 R CA 55.040 -42 R CB 31.740 -42 R CG 27.100 -42 R CD 43.600 -42 R N 123.010 -43 L H 8.820 -43 L HA 5.360 -43 L HB2 1.160 -43 L HB3 1.570 -43 L HG 1.480 -43 L HD1 0.780 -43 L HD2 0.810 -43 L C 175.020 -43 L CA 52.970 -43 L CB 45.780 -43 L CG 27.270 -43 L CD1 26.540 -43 L CD2 24.300 -43 L N 124.370 -44 I H 9.030 -44 I HA 4.990 -44 I HB 1.690 -44 I HG12 1.060 -44 I HG2 0.690 -44 I HD1 0.690 -44 I C 175.790 -44 I CA 58.970 -44 I CB 41.410 -44 I CG1 27.950 -44 I CG2 17.560 -44 I CD1 12.850 -44 I N 122.250 -45 F H 8.830 -45 F HA 5.040 -45 F HB2 2.810 -45 F HB3 3.050 -45 F HD1 7.360 -45 F HE1 7.540 -45 F HZ 7.490 -45 F C 174.200 -45 F CA 57.010 -45 F CB 43.750 -45 F CD1 132.210 -45 F CE1 132.270 -45 F CZ 130.250 -45 F N 125.720 -46 A H 8.810 -46 A HA 3.690 -46 A HB 0.910 -46 A C 177.020 -46 A CA 52.530 -46 A CB 16.560 -46 A N 132.530 -47 G H 8.130 -47 G HA2 3.480 -47 G C 173.540 -47 G CA 45.340 -47 G N 102.670 -48 K H 7.980 -48 K HA 4.620 -48 K HB2 1.870 -48 K HG2 1.530 -48 K HD2 1.870 -48 K HE2 3.170 -48 K C 174.430 -48 K CA 54.540 -48 K CB 34.520 -48 K CG 24.550 -48 K CD 29.120 -48 K CE 42.100 -48 K N 121.900 -49 Q H 8.600 -49 Q HA 4.560 -49 Q HB2 2.000 -49 Q HG2 2.250 -49 Q HE21 7.630 -49 Q HE22 6.820 -49 Q C 175.400 -49 Q CA 55.730 -49 Q CB 28.990 -49 Q CG 34.620 -49 Q N 122.740 -49 Q NE2 111.920 -50 L H 8.530 -50 L HA 4.090 -50 L HB2 1.030 -50 L HB3 1.500 -50 L HG 1.500 -50 L HD1 0.530 -50 L HD2 -0.150 -50 L C 176.390 -50 L CA 54.230 -50 L CB 41.560 -50 L CG 25.840 -50 L CD1 26.020 -50 L CD2 19.680 -50 L N 125.850 -51 E H 8.400 -51 E HA 4.490 -51 E HB2 2.250 -51 E HB3 2.000 -51 E HG2 2.390 -51 E C 175.600 -51 E CA 55.950 -51 E CB 31.560 -51 E CG 36.000 -51 E N 123.270 -52 D H 8.160 -52 D HA 4.360 -52 D HB2 2.680 -52 D HB3 2.570 -52 D C 177.060 -52 D CA 56.950 -52 D CB 40.840 -52 D N 120.360 -53 G H 9.390 -53 G HA2 3.930 -53 G C 174.600 -53 G CA 45.160 -53 G N 106.990 -54 R H 7.460 -54 R HA 4.700 -54 R HB2 2.080 -54 R HB3 2.230 -54 R HG2 1.630 -54 R HD2 3.080 -54 R C 175.080 -54 R CA 54.380 -54 R CB 32.640 -54 R CG 27.570 -54 R CD 42.860 -54 R N 119.380 -55 T H 8.730 -55 T HA 5.240 -55 T HB 4.550 -55 T HG2 1.130 -55 T C 176.290 -55 T CA 59.680 -55 T CB 72.250 -55 T CG2 22.260 -55 T N 108.730 -56 L H 8.140 -56 L HA 4.060 -56 L HB2 1.230 -56 L HB3 2.120 -56 L HG 1.720 -56 L HD1 0.760 -56 L HD2 0.630 -56 L C 180.540 -56 L CA 58.700 -56 L CB 40.360 -56 L CG 26.920 -56 L CD1 26.860 -56 L CD2 23.360 -56 L N 118.250 -57 S H 8.470 -57 S HA 4.270 -57 S HB2 3.750 -57 S HB3 3.850 -57 S C 178.040 -57 S CA 61.070 -57 S CB 62.520 -57 S N 113.660 -58 D H 7.930 -58 D HA 4.300 -58 D HB2 2.310 -58 D HB3 3.020 -58 D C 177.130 -58 D CA 57.170 -58 D CB 40.090 -58 D N 124.520 -59 Y H 7.250 -59 Y HA 4.670 -59 Y HB2 3.470 -59 Y HB3 2.540 -59 Y HD1 7.260 -59 Y HE1 6.900 -59 Y C 174.430 -59 Y CA 58.240 -59 Y CB 40.060 -59 Y CD1 133.660 -59 Y CE1 118.550 -59 Y N 115.840 -60 N H 8.150 -60 N HA 4.360 -60 N HB2 2.790 -60 N HB3 3.310 -60 N HD21 7.530 -60 N HD22 6.810 -60 N C 174.070 -60 N CA 54.110 -60 N CB 37.400 -60 N N 116.230 -60 N ND2 111.150 -61 I H 7.250 -61 I HA 3.390 -61 I HB 1.410 -61 I HG12 -0.300 -61 I HG2 0.490 -61 I HD1 0.420 -61 I C 174.340 -61 I CA 62.410 -61 I CB 36.730 -61 I CG1 28.330 -61 I CG2 17.360 -61 I CD1 14.370 -61 I N 118.930 -62 Q H 7.610 -62 Q HA 4.510 -62 Q HB2 2.260 -62 Q HB3 1.900 -62 Q HG2 2.370 -62 Q HE21 7.280 -62 Q HE22 6.810 -62 Q C 175.700 -62 Q CA 53.650 -62 Q CB 31.640 -62 Q CG 33.420 -62 Q N 125.070 -62 Q NE2 112.150 -63 K H 8.490 -63 K HA 4.000 -63 K HB2 1.910 -63 K HB3 2.060 -63 K HG2 1.490 -63 K HD2 1.750 -63 K HE2 3.040 -63 K C 175.540 -63 K CA 57.780 -63 K CB 32.640 -63 K CG 24.000 -63 K CD 29.760 -63 K CE 41.950 -63 K N 120.630 -64 E H 9.280 -64 E HA 3.460 -64 E HB2 2.590 -64 E HB3 2.450 -64 E HG2 2.260 -64 E C 174.980 -64 E CA 57.880 -64 E CB 25.890 -64 E CG 35.940 -64 E N 114.280 -65 S H 7.670 -65 S HA 4.640 -65 S HB2 3.890 -65 S HB3 3.650 -65 S C 171.890 -65 S CA 60.880 -65 S CB 64.900 -65 S N 115.060 -66 T H 8.730 -66 T HA 5.270 -66 T HB 4.080 -66 T HG2 0.940 -66 T C 173.680 -66 T CA 62.330 -66 T CB 70.070 -66 T CG2 21.560 -66 T N 117.440 -67 L H 9.410 -67 L HA 5.060 -67 L HB2 1.620 -67 L HG 1.780 -67 L HD1 0.710 -67 L HD2 0.670 -67 L C 175.500 -67 L CA 53.890 -67 L CB 44.250 -67 L CG 29.520 -67 L CD1 25.000 -67 L CD2 25.200 -67 L N 127.440 -68 H H 9.230 -68 H HA 5.240 -68 H HB2 3.230 -68 H HB3 3.030 -68 H HE1 7.230 -68 H C 172.880 -68 H CA 54.990 -68 H CB 30.520 -68 H CE1 119.470 -68 H N 118.710 -69 L H 8.340 -69 L HA 5.190 -69 L HB2 1.610 -69 L HB3 1.100 -69 L HG 1.340 -69 L HD1 0.870 -69 L HD2 0.740 -69 L C 175.000 -69 L CA 53.880 -69 L CB 44.370 -69 L CG 27.660 -69 L CD1 23.970 -69 L CD2 26.160 -69 L N 124.790 -70 V H 9.200 -70 V HA 4.350 -70 V HB 2.020 -70 V HG1 0.950 -70 V HG2 0.850 -70 V C 173.730 -70 V CA 60.790 -70 V CB 34.900 -70 V CG1 21.470 -70 V CG2 20.850 -70 V N 127.270 -71 L H 8.120 -71 L HA 5.060 -71 L HB2 1.540 -71 L HB3 1.680 -71 L HG 1.680 -71 L HD1 0.970 -71 L HD2 0.870 -71 L C 177.560 -71 L CA 53.930 -71 L CB 42.840 -71 L CG 27.670 -71 L CD1 24.990 -71 L CD2 24.030 -71 L N 123.460 -72 R H 8.580 -72 R HA 4.300 -72 R HB2 1.550 -72 R HB3 1.780 -72 R HG2 1.540 -72 R HD2 3.160 -72 R C 175.080 -72 R CA 55.600 -72 R CB 31.340 -72 R CG 27.250 -72 R CD 43.430 -72 R N 123.820 -73 L H 8.320 -73 L HA 4.390 -73 L HB2 1.580 -73 L HB3 1.640 -73 L HG 1.640 -73 L HD1 0.930 -73 L HD2 0.880 -73 L C 177.180 -73 L CA 54.920 -73 L CB 42.520 -73 L CG 27.190 -73 L CD1 25.020 -73 L CD2 23.370 -73 L N 124.550 -74 R H 8.390 -74 R HA 4.310 -74 R HB2 1.800 -74 R HB3 1.880 -74 R HG2 1.650 -74 R HD2 3.220 -74 R C 176.600 -74 R CA 56.450 -74 R CB 30.710 -74 R CG 27.100 -74 R CD 43.320 -74 R N 121.780 -75 G H 8.450 -75 G HA2 3.980 -75 G C 173.410 -75 G CA 45.340 -75 G N 111.110 -76 G H 7.920 -76 G HA2 3.750 -76 G C 178.880 -76 G CA 46.090 -76 G N 115.010 - -S2 -1 0.886148002933 M -2 0.88795361562 Q -3 0.892417291461 I -4 0.897714661044 F -5 0.895453874685 V -6 0.881792129515 K -7 0.84622554217 T -8 0.786294780864 L -9 0.715113547189 T -10 0.693588209929 G -11 0.721362278736 K -12 0.789500725059 T -13 0.841181897903 I -14 0.856287403937 T -15 0.871670312278 L -16 0.874900956868 E -17 0.890996044855 V -18 0.883584207709 E -19 0.873004056615 P -20 0.859084472119 S -21 0.857079973324 D -22 0.872598280436 T -23 0.885538439954 I -24 0.902072785141 E -25 0.904063765771 N -26 0.906532287287 V -27 0.896867617592 K -28 0.890139137321 A -29 0.88931593128 K -30 0.898074740992 I -31 0.896917717475 Q -32 0.879820938425 D -33 0.814758584955 K -34 0.766388523246 E -35 0.716376303934 G -36 0.737751840262 I -37 0.769326761141 P -38 0.821360541753 P -39 0.814145342344 D -40 0.778580758559 Q -41 0.781788578428 Q -42 0.815601150867 R -43 0.875202083354 L -44 0.880359208383 I -45 0.850299869529 F -46 0.825185858939 A -47 0.790879451392 G -48 0.777187455907 K -49 0.71270622998 Q -50 0.72198934488 L -51 0.719634852671 E -52 0.789131400131 D -53 0.806476549378 G -54 0.854265341915 R -55 0.87866836753 T -56 0.900292252496 L -57 0.892628762238 S -58 0.875919975642 D -59 0.847053196273 Y -60 0.830912080449 N -61 0.81986041008 I -62 0.831689053399 Q -63 0.847380381499 K -64 0.871214713124 E -65 0.879264394196 S -66 0.875772569929 T -67 0.871278331161 L -68 0.8688359415 H -69 0.874398514041 L -70 0.859378731779 V -71 0.792185518582 L -72 0.606461959036 R -73 0.449392062191 L -74 0.275176683775 R -75 0.183075596585 G -76 0.126949039311 G - -pH -6.60 diff --git a/train_model/shifts/A008_bmr4053.tab b/train_model/shifts/A008_bmr4053.tab deleted file mode 100644 index e129fbc..0000000 --- a/train_model/shifts/A008_bmr4053.tab +++ /dev/null @@ -1,1480 +0,0 @@ -DATA SEQUENCE LHKEPATLIKAIDGDTVKLMYKGQPMTFRLLLVDTPETKHPKKGVEKYGPEASAFTKKMVENAKKIEVEFDKGQRTDKYGRGLAYIYADGKMVNEALVRQGLAKVAYVYKPNNTHEQLLRKSEAQAKKEKLNIWSED - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -7 L HA 4.560 -7 L HB2 1.770 -7 L HG 1.870 -7 L HD1 0.930 -7 L HD2 1.020 -7 L H 8.250 -7 L C 176.700 -7 L CA 54.780 -7 L CB 41.480 -7 L CD1 21.980 -7 L CD2 24.880 -7 L N 122.200 -8 H HA 5.040 -8 H HB2 3.260 -8 H HB3 3.330 -8 H HD2 7.350 -8 H HE1 8.660 -8 H H 8.830 -8 H C 173.300 -8 H CA 54.880 -8 H CB 30.980 -8 H CG 131.180 -8 H CD2 120.180 -8 H CE1 136.580 -8 H N 117.800 -8 H ND1 180.210 -8 H NE2 175.010 -9 K HA 4.820 -9 K HB2 1.420 -9 K HB3 1.530 -9 K HG2 0.760 -9 K HG3 1.300 -9 K HD2 1.020 -9 K HD3 1.020 -9 K HE2 1.820 -9 K HE3 1.820 -9 K H 8.510 -9 K C 176.300 -9 K CA 55.980 -9 K CB 34.680 -9 K N 123.900 -10 E HA 5.060 -10 E HB2 2.160 -10 E HB3 2.500 -10 E HG2 2.470 -10 E HG3 2.470 -10 E H 9.290 -10 E CA 53.280 -10 E CB 33.080 -10 E N 122.700 -11 P HA 4.940 -11 P HB2 2.080 -11 P HB3 2.420 -11 P HG2 1.900 -11 P HG3 1.900 -11 P HD2 3.570 -11 P HD3 3.940 -11 P C 175.400 -11 P CA 63.180 -11 P CB 33.080 -11 P CG 27.280 -11 P CD 50.680 -12 A HA 5.010 -12 A HB 1.340 -12 A H 8.090 -12 A C 175.500 -12 A CA 51.380 -12 A CB 24.680 -12 A N 119.900 -13 T HA 4.730 -13 T HB 4.120 -13 T HG2 1.280 -13 T H 8.090 -13 T C 174.000 -13 T CA 60.380 -13 T CB 71.480 -13 T CG2 22.180 -13 T N 109.000 -14 L HA 4.130 -14 L HB2 1.150 -14 L HB3 1.930 -14 L HG 1.250 -14 L HD1 0.730 -14 L HD2 0.890 -14 L H 9.080 -14 L C 176.600 -14 L CA 56.580 -14 L CD1 23.180 -14 L CD2 23.880 -14 L N 125.300 -15 I HA 4.250 -15 I HB 1.330 -15 I HG12 1.350 -15 I HG13 1.350 -15 I HG2 0.900 -15 I HD1 0.830 -15 I H 8.310 -15 I C 175.700 -15 I CA 63.980 -15 I CB 38.880 -15 I CG2 16.780 -15 I CD1 14.180 -15 I N 124.600 -16 K HA 4.460 -16 K HB2 1.740 -16 K HB3 1.840 -16 K HG2 1.300 -16 K HG3 1.300 -16 K HD2 1.650 -16 K HD3 1.650 -16 K HE2 2.970 -16 K HE3 2.970 -16 K H 8.020 -16 K C 174.100 -16 K CA 56.380 -16 K CB 35.980 -16 K N 114.100 -17 A HA 4.450 -17 A HB 1.370 -17 A H 9.370 -17 A C 175.600 -17 A CA 52.180 -17 A CB 18.180 -17 A N 129.200 -18 I HA 4.060 -18 I HB 1.580 -18 I HG12 1.110 -18 I HG13 1.440 -18 I HG2 0.870 -18 I HD1 0.780 -18 I H 7.930 -18 I C 175.400 -18 I CA 63.180 -18 I CB 38.180 -18 I CG2 16.680 -18 I CD1 13.180 -18 I N 124.000 -19 D HA 4.640 -19 D HB2 2.930 -19 D HB3 3.120 -19 D H 8.510 -19 D C 176.200 -19 D CA 53.580 -19 D CB 39.080 -19 D N 118.500 -20 G HA2 3.830 -20 G HA3 3.680 -20 G H 8.770 -20 G C 173.700 -20 G CA 47.880 -20 G N 103.200 -21 D HA 4.890 -21 D HB2 2.370 -21 D HB3 3.450 -21 D H 7.690 -21 D C 176.400 -21 D CA 51.880 -21 D CB 40.780 -21 D N 111.100 -22 T HA 5.640 -22 T HB 3.970 -22 T HG2 1.160 -22 T H 7.700 -22 T C 173.000 -22 T CA 61.580 -22 T CB 72.580 -22 T CG2 22.280 -22 T N 117.200 -23 V HA 4.650 -23 V HB 1.930 -23 V HG1 0.780 -23 V HG2 0.840 -23 V H 9.150 -23 V C 172.000 -23 V CA 60.280 -23 V CG1 20.080 -23 V CG2 21.780 -23 V N 120.300 -24 K HA 5.440 -24 K HB2 1.670 -24 K HB3 2.020 -24 K HG2 1.350 -24 K HG3 1.350 -24 K HD2 1.700 -24 K HD3 1.700 -24 K HE2 2.830 -24 K HE3 2.830 -24 K H 9.440 -24 K CA 55.980 -24 K CB 34.680 -24 K N 127.300 -25 L HA 5.210 -25 L HB2 1.460 -25 L HB3 1.780 -25 L HG 1.500 -25 L HD1 0.020 -25 L HD2 0.740 -25 L H 9.330 -25 L C 174.400 -25 L CA 53.080 -25 L CB 45.580 -25 L CD1 24.980 -25 L CD2 25.480 -26 M HA 4.880 -26 M HB2 1.750 -26 M HB3 2.280 -26 M HG2 2.170 -26 M HG3 2.500 -26 M HE 1.970 -26 M H 9.510 -26 M C 175.200 -26 M CA 54.880 -26 M CB 32.180 -26 M CG 31.680 -26 M N 122.100 -27 Y HA 5.060 -27 Y HB2 3.010 -27 Y HB3 3.190 -27 Y HD1 7.340 -27 Y HD2 7.340 -27 Y HE1 6.920 -27 Y HE2 6.920 -27 Y H 9.030 -27 Y C 173.900 -27 Y CA 56.680 -27 Y CB 41.680 -27 Y CG 128.880 -27 Y CD1 133.680 -27 Y CE1 118.180 -27 Y CZ 158.180 -27 Y N 129.600 -28 K HA 3.600 -28 K HB2 1.380 -28 K HB3 1.710 -28 K HG2 0.520 -28 K HG3 0.520 -28 K HD2 0.830 -28 K HD3 0.830 -28 K HE2 2.950 -28 K HE3 2.950 -28 K H 9.250 -28 K C 176.900 -28 K CA 57.180 -28 K CB 31.480 -28 K N 127.500 -29 G HA2 4.140 -29 G HA3 3.510 -29 G H 8.370 -29 G C 173.700 -29 G CA 45.380 -29 G N 102.200 -30 Q HA 5.040 -30 Q HB2 2.080 -30 Q HB3 2.180 -30 Q HG2 2.380 -30 Q HG3 2.380 -30 Q H 7.820 -30 Q CA 52.180 -30 Q CB 31.380 -30 Q N 119.400 -31 P HA 4.860 -31 P HB2 1.960 -31 P HB3 2.010 -31 P HG2 2.260 -31 P HG3 2.260 -31 P HD2 3.200 -31 P HD3 3.800 -31 P C 177.200 -31 P CA 62.580 -31 P CB 31.980 -31 P CG 27.680 -31 P CD 50.780 -32 M HA 4.650 -32 M HB2 1.980 -32 M HB3 2.100 -32 M HG2 2.440 -32 M HG3 2.440 -32 M HE 1.900 -32 M H 9.500 -32 M C 174.500 -32 M CA 55.780 -32 M CB 37.080 -32 M CG 31.980 -32 M N 125.500 -33 T HA 4.490 -33 T HB 3.980 -33 T HG2 0.950 -33 T H 8.860 -33 T C 173.100 -33 T CA 63.780 -33 T CB 68.180 -33 T CG2 22.780 -33 T N 123.700 -34 F HA 4.940 -34 F HB2 2.370 -34 F HB3 2.890 -34 F HD1 6.890 -34 F HD2 6.890 -34 F HE1 6.910 -34 F HE2 6.910 -34 F HZ 6.640 -34 F H 9.690 -34 F C 173.400 -34 F CA 57.280 -34 F CG 140.080 -34 F CD1 131.180 -34 F CD2 131.180 -34 F CE1 131.180 -34 F CE2 131.180 -34 F CZ 129.680 -34 F N 125.900 -35 R HA 4.990 -35 R HB2 1.920 -35 R HB3 1.920 -35 R HG2 1.130 -35 R HG3 1.200 -35 R HD2 3.850 -35 R HD3 3.850 -35 R H 9.840 -35 R CA 51.980 -35 R CG 27.180 -35 R N 124.700 -36 L HA 4.380 -36 L HB2 1.490 -36 L HB3 1.630 -36 L HG 1.690 -36 L HD1 0.730 -36 L HD2 0.760 -36 L H 8.330 -36 L CA 56.180 -36 L CB 42.180 -36 L CD1 24.380 -36 L CD2 26.180 -37 L HA 3.930 -37 L HB2 0.680 -37 L HB3 1.020 -37 L HG 1.250 -37 L HD1 0.370 -37 L HD2 1.180 -37 L H 7.460 -37 L C 177.800 -37 L CA 56.080 -37 L CD1 26.280 -37 L CD2 26.480 -38 L HA 4.310 -38 L HB2 1.910 -38 L HB3 2.250 -38 L HG 1.870 -38 L HD1 1.100 -38 L HD2 1.170 -38 L H 9.320 -38 L C 175.000 -38 L CA 56.280 -38 L CB 40.580 -38 L CD1 25.180 -38 L CD2 27.080 -38 L N 111.800 -39 V HA 5.740 -39 V HB 1.870 -39 V HG1 0.730 -39 V HG2 1.020 -39 V H 6.940 -39 V C 176.000 -39 V CA 57.380 -39 V CB 37.180 -39 V CG1 19.180 -39 V CG2 21.180 -39 V N 103.800 -40 D HA 5.220 -40 D HB2 2.330 -40 D HB3 2.480 -40 D H 8.880 -40 D CA 54.380 -40 D N 119.000 -41 T HA 5.140 -41 T HB 4.230 -41 T HG2 1.180 -41 T H 9.200 -41 T CA 58.380 -41 T CB 68.080 -41 T CG2 22.480 -42 P HA 4.430 -42 P HB2 1.980 -42 P HB3 2.300 -42 P HG2 2.210 -42 P HG3 2.210 -42 P HD2 3.560 -42 P HD3 3.640 -42 P CA 63.180 -42 P CB 32.080 -42 P CD 49.480 -43 E HB2 2.000 -43 E HB3 2.000 -43 E HG2 2.250 -43 E HG3 2.250 -43 E H 8.120 -43 E C 175.900 -43 E CA 55.880 -44 T HA 4.380 -44 T HB 4.290 -44 T HG2 1.140 -44 T H 8.300 -44 T C 174.500 -44 T CA 62.280 -44 T CG2 22.280 -44 T N 112.800 -45 K HA 4.260 -45 K HB2 1.650 -45 K HB3 1.650 -45 K HG2 1.350 -45 K HG3 1.350 -45 K HD2 1.650 -45 K HD3 1.650 -45 K HE2 2.980 -45 K HE3 2.980 -45 K H 8.130 -45 K C 176.000 -45 K CA 56.380 -45 K CB 32.780 -45 K N 122.600 -46 H HA 4.890 -46 H HB2 3.120 -46 H HB3 3.170 -46 H HD2 7.310 -46 H HE1 8.310 -46 H H 8.340 -46 H CA 54.280 -46 H CG 133.580 -46 H CD2 120.080 -46 H CE1 137.580 -46 H N 119.400 -46 H NE2 172.410 -47 P HA 4.300 -47 P HB2 1.910 -47 P HB3 2.250 -47 P HD2 3.550 -47 P HD3 3.730 -47 P CA 64.580 -47 P CB 32.080 -47 P CD 50.880 -48 K HA 4.320 -48 K HB2 1.890 -48 K HB3 1.940 -48 K HG2 1.460 -48 K HG3 1.520 -48 K HD2 1.730 -48 K HD3 1.730 -48 K HE2 3.020 -48 K HE3 3.020 -48 K H 8.720 -48 K C 177.000 -48 K CA 56.780 -48 K CB 33.480 -48 K N 119.200 -49 K HA 4.330 -49 K HB2 1.880 -49 K HB3 1.880 -49 K HG2 1.330 -49 K HG3 1.330 -49 K HD2 1.620 -49 K HD3 1.620 -49 K HE2 3.170 -49 K HE3 3.170 -49 K H 8.340 -49 K CA 56.380 -49 K N 119.300 -50 G HA2 4.140 -50 G HA3 3.810 -50 G H 8.230 -50 G CA 45.480 -51 V HA 4.100 -51 V HB 2.080 -51 V HG1 0.950 -51 V HG2 1.000 -51 V H 8.020 -51 V C 174.100 -51 V CA 62.180 -51 V CG1 21.980 -51 V CG2 22.780 -52 E HA 4.290 -52 E HB2 2.060 -52 E HB3 2.240 -52 E HG2 2.360 -52 E HG3 2.360 -52 E H 8.240 -52 E CA 61.880 -52 E N 124.500 -53 K HA 3.850 -53 K HB2 1.500 -53 K HB3 1.600 -53 K HG2 0.900 -53 K HG3 1.050 -53 K HD2 1.500 -53 K HD3 1.500 -53 K HE2 2.780 -53 K HE3 2.780 -53 K CA 58.480 -53 K CB 32.280 -53 K CE 41.380 -54 Y HA 4.040 -54 Y HB2 3.120 -54 Y HB3 3.320 -54 Y HD1 6.820 -54 Y HD2 6.820 -54 Y HE1 6.730 -54 Y HE2 6.730 -54 Y H 7.690 -54 Y C 175.700 -54 Y CA 61.580 -54 Y CB 38.580 -54 Y CG 130.180 -54 Y CD1 132.380 -54 Y CD2 132.380 -54 Y CE1 118.280 -54 Y CE2 118.280 -54 Y CZ 157.180 -54 Y N 117.900 -55 G HA2 3.880 -55 G HA3 3.730 -55 G H 8.610 -55 G CA 48.380 -55 G N 108.600 -56 P HA 4.240 -56 P HB2 1.870 -56 P HB3 2.400 -56 P HG2 2.170 -56 P HG3 2.170 -56 P HD2 3.730 -56 P HD3 3.860 -56 P CA 65.380 -56 P CD 51.480 -57 E C 179.400 -57 E CA 60.780 -58 A HA 4.170 -58 A HB 1.720 -58 A H 8.820 -58 A C 178.600 -58 A CA 55.580 -58 A CB 18.280 -58 A N 123.900 -59 S HA 3.980 -59 S HB2 3.740 -59 S HB3 3.740 -59 S H 8.300 -59 S C 176.900 -59 S CA 62.680 -59 S CB 61.780 -59 S N 111.900 -60 A HA 4.050 -60 A HB 1.510 -60 A H 8.250 -60 A C 179.200 -60 A CA 54.880 -60 A CB 18.180 -60 A N 122.600 -61 F HA 4.050 -61 F HB2 3.140 -61 F HB3 3.330 -61 F HD1 7.130 -61 F HD2 7.130 -61 F HE1 7.210 -61 F HE2 7.210 -61 F HZ 7.190 -61 F H 8.150 -61 F C 178.000 -61 F CA 61.780 -61 F CB 39.780 -61 F CG 137.680 -61 F CD1 132.280 -61 F CD2 132.280 -61 F CE1 130.580 -61 F CE2 130.580 -61 F CZ 129.780 -61 F N 121.300 -62 T HA 3.600 -62 T HB 4.120 -62 T HG2 1.010 -62 T H 8.580 -62 T C 175.500 -62 T CA 67.580 -62 T CB 67.980 -62 T CG2 22.180 -62 T N 120.000 -63 K HA 3.580 -63 K HB2 1.380 -63 K HB3 1.770 -63 K HG2 0.840 -63 K HG3 1.150 -63 K HD2 1.280 -63 K HD3 1.630 -63 K HE2 3.010 -63 K HE3 3.010 -63 K H 8.040 -63 K C 177.000 -63 K CA 60.380 -63 K CB 29.880 -63 K N 119.900 -64 K HA 3.930 -64 K HB2 1.760 -64 K HB3 1.760 -64 K HG2 1.310 -64 K HG3 1.390 -64 K HD2 1.610 -64 K HD3 1.610 -64 K HE2 2.870 -64 K HE3 2.870 -64 K H 7.950 -64 K C 178.700 -64 K CA 59.280 -64 K CB 31.880 -64 K N 117.300 -65 M HA 3.920 -65 M HB2 1.800 -65 M HB3 2.160 -65 M HG2 2.460 -65 M HG3 2.460 -65 M HE 1.940 -65 M H 7.650 -65 M C 179.100 -65 M CA 59.580 -65 M CB 32.980 -65 M CG 32.580 -65 M N 116.200 -66 V HA 4.170 -66 V HB 2.150 -66 V HG1 0.890 -66 V HG2 1.150 -66 V H 8.220 -66 V C 177.500 -66 V CA 64.080 -66 V CB 31.380 -66 V CG1 19.980 -66 V CG2 21.780 -66 V N 107.700 -67 E HA 3.980 -67 E HB2 1.870 -67 E HB3 2.060 -67 E HG2 2.200 -67 E HG3 2.490 -67 E H 8.780 -67 E C 177.900 -67 E CA 59.080 -67 E CB 28.980 -67 E N 121.000 -68 N HA 4.690 -68 N HB2 2.780 -68 N HB3 2.810 -68 N H 7.320 -68 N HD21 6.980 -68 N HD22 7.760 -68 N C 174.500 -68 N CA 53.580 -68 N CB 38.480 -68 N N 113.500 -68 N ND2 114.210 -69 A HA 4.520 -69 A HB 1.320 -69 A H 6.680 -69 A C 177.700 -69 A CA 51.280 -69 A CB 19.280 -69 A N 121.300 -70 K HA 4.350 -70 K HB2 1.940 -70 K HB3 2.030 -70 K HG2 1.560 -70 K HG3 1.610 -70 K HD2 1.710 -70 K HD3 1.710 -70 K HE2 3.060 -70 K HE3 3.060 -70 K H 10.110 -70 K C 177.800 -70 K CA 57.780 -70 K CB 32.180 -70 K N 125.600 -71 K HA 4.660 -71 K HB2 1.690 -71 K HB3 1.860 -71 K HG2 1.250 -71 K HG3 1.470 -71 K HD2 1.690 -71 K HD3 1.690 -71 K HE2 2.900 -71 K HE3 2.900 -71 K H 8.850 -71 K C 174.700 -71 K CA 55.380 -71 K CB 35.580 -71 K N 121.100 -72 I HA 5.230 -72 I HB 1.890 -72 I HG12 1.150 -72 I HG13 1.330 -72 I HG2 0.640 -72 I HD1 0.890 -72 I H 8.860 -72 I C 175.400 -72 I CA 58.680 -72 I CB 38.180 -72 I CG2 17.480 -72 I CD1 12.880 -72 I N 129.000 -73 E HA 5.270 -73 E HB2 1.740 -73 E HB3 1.920 -73 E H 8.800 -73 E C 175.100 -73 E CA 53.680 -73 E N 123.100 -74 V HA 4.620 -74 V HB 1.290 -74 V HG1 -0.140 -74 V HG2 0.300 -74 V H 9.540 -74 V C 174.200 -74 V CA 59.480 -74 V CB 34.580 -74 V CG1 20.280 -74 V CG2 21.580 -75 E HA 5.150 -75 E HB2 1.830 -75 E HB3 2.910 -75 E HG2 2.210 -75 E HG3 2.360 -75 E H 8.820 -75 E C 175.600 -75 E CA 54.380 -75 E CB 35.880 -75 E N 126.700 -76 F HA 4.770 -76 F HB2 2.920 -76 F HB3 3.550 -76 F HD1 7.690 -76 F HD2 7.690 -76 F HE1 7.270 -76 F HE2 7.270 -76 F HZ 6.790 -76 F H 8.790 -76 F C 175.500 -76 F CA 59.480 -76 F CB 39.680 -76 F CG 139.880 -76 F CD1 132.680 -76 F CD2 132.680 -76 F CE1 131.080 -76 F CE2 131.080 -76 F CZ 128.780 -76 F N 127.000 -77 D HA 5.320 -77 D HB2 2.480 -77 D HB3 3.830 -77 D H 9.260 -77 D C 177.500 -77 D CA 51.880 -77 D CB 43.280 -77 D N 123.300 -78 K HA 4.240 -78 K HB2 1.820 -78 K HB3 1.910 -78 K HG2 0.770 -78 K HG3 0.900 -78 K HD2 1.570 -78 K HD3 1.610 -78 K HE2 3.130 -78 K HE3 3.130 -78 K H 10.310 -78 K C 177.100 -78 K CA 57.880 -78 K CB 33.580 -78 K N 119.200 -79 G HA2 4.420 -79 G HA3 3.330 -79 G H 8.640 -79 G C 173.600 -79 G CA 44.580 -79 G N 110.800 -80 Q HA 4.140 -80 Q HB2 2.000 -80 Q HB3 2.110 -80 Q HG2 2.470 -80 Q HG3 2.470 -80 Q H 8.680 -80 Q C 177.000 -80 Q CA 56.980 -81 R HA 4.160 -81 R HB2 1.620 -81 R HB3 1.760 -81 R HG2 1.410 -81 R HG3 1.410 -81 R HD2 3.010 -81 R HD3 3.010 -81 R H 8.550 -81 R C 176.200 -81 R CA 57.780 -81 R N 120.500 -82 T HA 5.560 -82 T HB 3.840 -82 T HG2 0.960 -82 T H 7.330 -82 T C 174.600 -82 T CA 58.280 -82 T CG2 21.380 -82 T N 107.400 -83 D HA 4.640 -83 D HB2 2.410 -83 D HB3 2.940 -83 D H 8.750 -83 D C 179.100 -83 D CA 51.780 -83 D CB 41.980 -83 D N 121.400 -84 K HA 4.070 -84 K HB2 1.500 -84 K HB3 1.660 -84 K HG2 0.100 -84 K HG3 0.900 -84 K HD2 1.450 -84 K HD3 1.450 -84 K HE2 2.720 -84 K HE3 2.720 -84 K H 7.760 -84 K C 176.100 -84 K CA 57.580 -84 K CB 31.180 -84 K N 115.400 -85 Y HA 4.650 -85 Y HB2 2.850 -85 Y HB3 3.360 -85 Y HD1 7.020 -85 Y HD2 7.020 -85 Y HE1 6.910 -85 Y HE2 6.910 -85 Y H 8.150 -85 Y C 176.100 -85 Y CA 57.380 -85 Y CB 38.180 -85 Y CG 131.380 -85 Y CD1 132.580 -85 Y CD2 132.580 -85 Y CE1 118.380 -85 Y CE2 118.380 -85 Y CZ 157.680 -85 Y N 120.100 -86 G HA2 4.210 -86 G HA3 3.610 -86 G H 8.180 -86 G C 174.300 -86 G CA 45.280 -86 G N 108.900 -87 R HA 4.390 -87 R HB2 1.690 -87 R HB3 1.990 -87 R HG2 1.200 -87 R HG3 1.300 -87 R H 8.670 -87 R C 177.100 -87 R CA 55.180 -87 R CG 28.480 -87 R N 121.400 -88 G HA2 4.460 -88 G HA3 2.680 -88 G H 8.800 -88 G C 172.000 -88 G CA 44.880 -88 G N 108.300 -89 L HA 5.210 -89 L HB2 1.120 -89 L HB3 1.700 -89 L HG 1.440 -89 L HD1 0.650 -89 L HD2 0.660 -89 L H 8.320 -89 L C 174.800 -89 L CA 52.680 -89 L CB 42.780 -89 L CD1 21.980 -89 L CD2 24.880 -89 L N 126.100 -90 A HA 4.810 -90 A HB 0.750 -90 A H 7.320 -90 A C 177.300 -90 A CA 50.580 -90 A N 120.100 -91 Y HA 4.630 -91 Y HB2 2.780 -91 Y HB3 3.400 -91 Y HD1 7.150 -91 Y HD2 7.150 -91 Y HE1 6.580 -91 Y HE2 6.580 -91 Y H 9.020 -91 Y C 174.600 -91 Y CA 57.680 -91 Y CB 37.680 -91 Y CE1 118.080 -91 Y CE2 118.080 -91 Y N 122.200 -92 I HA 4.970 -92 I HB 1.460 -92 I HG12 0.980 -92 I HG13 1.170 -92 I HG2 0.640 -92 I HD1 0.340 -92 I H 7.790 -92 I C 173.700 -92 I CA 58.680 -92 I CB 39.080 -92 I CG2 16.580 -92 I CD1 12.180 -92 I N 122.100 -93 Y HA 5.110 -93 Y HB2 2.360 -93 Y HB3 2.840 -93 Y HD1 6.630 -93 Y HD2 6.630 -93 Y HE1 6.730 -93 Y HE2 6.730 -93 Y H 9.520 -93 Y C 174.000 -93 Y CA 56.180 -93 Y CB 41.280 -93 Y CG 131.980 -93 Y CD1 132.480 -93 Y CD2 132.480 -93 Y CE1 117.880 -93 Y CE2 117.880 -93 Y CZ 157.980 -93 Y N 126.400 -94 A HA 4.980 -94 A HB 1.130 -94 A H 9.230 -94 A C 175.700 -94 A CA 49.680 -94 A CB 20.880 -94 A N 125.800 -95 D HA 4.430 -95 D HB2 2.740 -95 D HB3 2.950 -95 D H 9.650 -95 D C 176.100 -95 D CA 56.280 -95 D CB 39.580 -95 D N 127.400 -96 G HA2 4.250 -96 G HA3 3.670 -96 G H 9.280 -96 G C 173.900 -96 G CA 45.180 -96 G N 102.900 -97 K HA 4.660 -97 K HB2 1.740 -97 K HB3 1.850 -97 K HG2 1.420 -97 K HG3 1.420 -97 K HD2 1.740 -97 K HD3 1.740 -97 K HE2 3.060 -97 K HE3 3.060 -97 K H 7.860 -97 K C 176.100 -97 K CA 54.180 -97 K CB 33.180 -97 K N 121.400 -98 M HA 3.830 -98 M HB2 1.930 -98 M HB3 1.980 -98 M HG2 2.360 -98 M HG3 2.360 -98 M HE 1.440 -98 M H 9.230 -98 M C 177.600 -98 M CA 55.980 -98 M CB 34.380 -98 M CG 28.780 -98 M N 126.800 -99 V HA 3.700 -99 V HB 1.830 -99 V HG1 0.980 -99 V HG2 1.050 -99 V H 10.100 -99 V C 177.200 -99 V CA 65.980 -99 V CB 32.480 -99 V CG1 20.780 -99 V CG2 21.480 -99 V N 136.000 -100 N HA 4.070 -100 N HB2 2.790 -100 N HB3 2.930 -100 N H 9.580 -100 N HD21 9.580 -100 N HD22 6.270 -100 N C 174.200 -100 N CA 57.080 -100 N CB 34.680 -100 N N 108.200 -100 N ND2 121.310 -101 E HA 3.690 -101 E HB2 1.900 -101 E HB3 2.250 -101 E HG2 2.100 -101 E HG3 2.100 -101 E H 6.150 -101 E C 176.200 -101 E CA 59.480 -101 E N 112.800 -102 A HA 4.080 -102 A HB 1.690 -102 A H 7.840 -102 A C 179.700 -102 A CA 55.180 -102 A CB 18.180 -102 A N 122.900 -103 L HA 3.340 -103 L HB2 1.020 -103 L HB3 1.720 -103 L HG 1.640 -103 L HD1 0.780 -103 L HD2 0.870 -103 L H 8.000 -103 L C 179.000 -103 L CA 57.780 -103 L CB 45.580 -103 L CD1 23.980 -103 L CD2 26.980 -103 L N 115.500 -104 V HA 3.980 -104 V HB 2.100 -104 V HG1 1.050 -104 V HG2 1.050 -104 V H 6.870 -104 V C 180.200 -104 V CA 64.780 -104 V CB 31.980 -104 V CG1 22.580 -104 V CG2 23.980 -104 V N 116.400 -105 R HA 4.130 -105 R HB2 2.000 -105 R HB3 2.000 -105 R H 9.040 -105 R C 176.100 -105 R CA 57.080 -105 R CB 31.780 -105 R CG 29.280 -105 R N 122.800 -106 Q HA 4.330 -106 Q HB2 1.490 -106 Q HB3 1.990 -106 Q HG2 2.280 -106 Q HG3 2.380 -106 Q H 7.150 -106 Q C 175.700 -106 Q CA 53.880 -106 Q CB 28.380 -106 Q N 112.000 -107 G HA2 4.280 -107 G HA3 4.010 -107 G H 8.010 -107 G C 172.300 -107 G CA 46.380 -107 G N 106.700 -108 L HA 4.300 -108 L HB2 1.220 -108 L HB3 1.450 -108 L HG 1.210 -108 L HD1 0.450 -108 L HD2 0.750 -108 L H 7.760 -108 L C 173.000 -108 L CA 53.480 -108 L CB 43.680 -108 L CD1 22.580 -108 L CD2 25.780 -108 L N 115.100 -109 A HA 4.530 -109 A HB 1.030 -109 A H 6.920 -109 A C 174.900 -109 A CA 49.380 -109 A CB 24.980 -109 A N 113.400 -110 K HA 5.130 -110 K HB2 1.830 -110 K HB3 1.830 -110 K HG2 1.200 -110 K HG3 1.360 -110 K HD2 1.630 -110 K HD3 1.630 -110 K HE2 2.540 -110 K HE3 2.650 -110 K H 7.590 -110 K CA 53.680 -110 K CB 35.380 -110 K N 117.300 -111 V HA 4.710 -111 V HB 1.990 -111 V HG1 0.850 -111 V HG2 0.900 -111 V H 9.130 -111 V C 176.400 -111 V CA 63.080 -111 V CG1 20.280 -111 V CG2 21.180 -112 A HA 4.170 -112 A HB 0.800 -112 A H 7.920 -112 A C 173.200 -112 A CA 50.880 -112 A CB 24.380 -112 A N 131.300 -113 Y HA 3.440 -113 Y HB2 2.570 -113 Y HB3 2.970 -113 Y HD1 6.980 -113 Y HD2 6.980 -113 Y HE1 6.740 -113 Y HE2 6.740 -113 Y H 7.780 -113 Y C 174.300 -113 Y CA 57.380 -113 Y CB 34.680 -113 Y CG 131.780 -113 Y CD1 132.580 -113 Y CD2 132.580 -113 Y CE1 117.780 -113 Y CE2 117.780 -113 Y CZ 157.380 -113 Y N 110.500 -114 V HA 3.600 -114 V HB 1.930 -114 V HG1 0.580 -114 V HG2 0.710 -114 V H 7.740 -114 V C 174.900 -114 V CA 62.380 -114 V CB 29.680 -114 V CG1 20.080 -114 V CG2 21.780 -114 V N 119.400 -115 Y HA 5.030 -115 Y HB2 3.000 -115 Y HB3 3.110 -115 Y HD1 7.150 -115 Y HD2 7.150 -115 Y HE1 6.600 -115 Y HE2 6.600 -115 Y H 8.970 -115 Y C 175.700 -115 Y CA 54.780 -115 Y CB 38.280 -115 Y CG 130.880 -115 Y CD1 133.580 -115 Y CD2 133.580 -115 Y CE1 117.280 -115 Y CE2 117.280 -115 Y CZ 156.780 -115 Y N 130.300 -116 K HA 4.010 -116 K HB2 1.760 -116 K HB3 1.760 -116 K HG2 1.330 -116 K HG3 1.510 -116 K HD2 1.700 -116 K HD3 1.700 -116 K HE2 3.020 -116 K HE3 3.020 -116 K H 8.650 -116 K CA 55.980 -116 K CB 31.780 -116 K N 125.300 -117 P HA 4.660 -117 P HB2 2.160 -117 P HB3 2.400 -117 P HG2 2.010 -117 P HG3 2.010 -117 P HD2 3.510 -117 P HD3 3.560 -117 P C 175.600 -117 P CA 63.980 -117 P CD 60.080 -118 N HA 5.320 -118 N HB2 3.120 -118 N HB3 3.280 -118 N H 8.620 -118 N HD21 7.480 -118 N HD22 8.140 -118 N C 174.700 -118 N CA 51.380 -118 N CB 36.380 -118 N N 128.600 -118 N ND2 108.910 -119 N HA 5.040 -119 N HB2 2.060 -119 N HB3 3.180 -119 N H 8.150 -119 N HD21 7.670 -119 N HD22 6.750 -119 N C 177.500 -119 N CA 52.180 -119 N CB 38.880 -119 N N 117.700 -119 N ND2 111.810 -120 T HA 3.910 -120 T HB 3.810 -120 T HG2 0.770 -120 T H 10.540 -120 T C 176.300 -120 T CA 68.780 -120 T CB 66.580 -120 T CG2 21.580 -120 T N 123.800 -121 H HA 5.470 -121 H HB2 2.350 -121 H HB3 3.280 -121 H HD2 4.320 -121 H HE1 8.010 -121 H H 6.930 -121 H C 174.300 -121 H CA 53.380 -121 H CB 28.680 -121 H CG 131.880 -121 H CD2 119.280 -121 H CE1 137.580 -121 H N 111.700 -121 H ND1 214.010 -121 H NE2 170.710 -122 E HA 3.710 -122 E HB2 2.060 -122 E HB3 2.190 -122 E H 7.530 -122 E C 177.300 -122 E CA 61.180 -122 E CB 27.380 -122 E N 120.100 -123 Q HA 4.000 -123 Q HB2 2.140 -123 Q HB3 2.140 -123 Q HG2 2.440 -123 Q HG3 2.500 -123 Q H 8.870 -123 Q C 178.400 -123 Q CA 59.680 -123 Q CB 27.380 -123 Q N 117.600 -124 L HA 4.120 -124 L HB2 1.810 -124 L HB3 1.810 -124 L HG 1.510 -124 L HD1 0.750 -124 L HD2 0.870 -124 L H 7.790 -124 L C 179.100 -124 L CA 58.280 -124 L CB 42.080 -124 L CG 27.080 -124 L CD1 23.980 -124 L CD2 25.680 -124 L N 121.200 -125 L HA 4.030 -125 L HB2 1.500 -125 L HB3 1.900 -125 L HG 1.840 -125 L HD1 0.780 -125 L HD2 0.950 -125 L H 7.680 -125 L C 179.100 -125 L CA 58.580 -125 L CB 41.080 -125 L CG 28.780 -125 L CD1 23.680 -125 L CD2 26.580 -125 L N 118.800 -126 R HA 4.000 -126 R HB2 1.830 -126 R HB3 1.980 -126 R HG2 1.740 -126 R HG3 1.740 -126 R HD2 3.100 -126 R HD3 3.230 -126 R H 8.900 -126 R C 179.700 -126 R CA 60.280 -126 R CB 32.180 -126 R CG 29.180 -126 R N 118.900 -127 K HA 4.160 -127 K HB2 2.020 -127 K HB3 2.020 -127 K HG2 1.470 -127 K HG3 1.610 -127 K HD2 1.700 -127 K HD3 1.700 -127 K HE2 2.980 -127 K HE3 2.980 -127 K H 8.150 -127 K C 179.700 -127 K CA 59.880 -127 K CB 31.780 -127 K N 122.100 -128 S HA 4.330 -128 S HB2 3.660 -128 S HB3 4.100 -128 S H 7.750 -128 S C 175.600 -128 S CA 63.180 -128 S CB 62.480 -128 S N 117.600 -129 E HA 3.900 -129 E HB2 2.000 -129 E HB3 2.200 -129 E H 8.470 -129 E C 177.400 -129 E CA 59.280 -129 E CB 27.580 -129 E N 124.800 -130 A HA 3.840 -130 A HB 1.480 -130 A H 7.940 -130 A C 180.900 -130 A CA 54.880 -130 A CB 17.580 -130 A N 119.700 -131 Q HA 4.000 -131 Q HB2 1.950 -131 Q HB3 2.200 -131 Q HG2 2.420 -131 Q HG3 2.420 -131 Q H 7.450 -131 Q C 177.300 -131 Q CA 58.580 -131 Q CB 28.080 -131 Q N 118.000 -132 A HA 3.960 -132 A HB 1.750 -132 A H 7.850 -132 A C 179.600 -132 A CA 55.580 -132 A CB 18.580 -132 A N 123.000 -133 K HA 3.410 -133 K HB2 0.830 -133 K HB3 1.250 -133 K HG2 0.100 -133 K HG3 0.450 -133 K HD2 0.830 -133 K HD3 0.970 -133 K HE2 2.030 -133 K HE3 2.130 -133 K H 8.170 -133 K C 180.700 -133 K CA 59.580 -133 K CB 32.380 -133 K CE 41.080 -133 K N 117.300 -134 K HA 3.970 -134 K HB2 1.950 -134 K HB3 1.950 -134 K HG2 1.470 -134 K HG3 1.510 -134 K HD2 1.680 -134 K HD3 1.680 -134 K HE2 2.980 -134 K HE3 2.980 -134 K H 7.770 -134 K C 178.600 -134 K CA 59.180 -134 K CB 32.080 -134 K N 122.100 -135 E HA 4.060 -135 E HB2 2.030 -135 E HB3 2.140 -135 E HG2 2.270 -135 E HG3 2.510 -135 E H 7.590 -135 E C 174.600 -135 E CA 56.480 -135 E CB 29.980 -135 E N 116.300 -136 K HA 3.540 -136 K HB2 1.820 -136 K HB3 2.060 -136 K HG2 1.400 -136 K HG3 1.400 -136 K HD2 1.760 -136 K HD3 1.760 -136 K HE2 3.080 -136 K HE3 3.080 -136 K H 7.810 -136 K C 175.100 -136 K CA 56.580 -136 K CB 32.580 -136 K N 116.700 -137 L HA 4.190 -137 L HB2 1.390 -137 L HB3 1.520 -137 L HG 1.660 -137 L HD1 0.850 -137 L HD2 1.000 -137 L H 7.600 -137 L C 178.500 -137 L CA 54.880 -137 L CB 44.080 -137 L CD1 22.980 -137 L CD2 25.380 -137 L N 117.200 -138 N HA 3.860 -138 N HB2 1.530 -138 N HB3 2.770 -138 N H 9.000 -138 N HD21 8.130 -138 N HD22 7.090 -138 N C 176.300 -138 N ND2 116.010 -139 I HA 3.320 -139 I HB 1.050 -139 I HG12 0.500 -139 I HG13 0.500 -139 I HG2 0.120 -139 I HD1 0.060 -139 I H 8.340 -139 I C 176.600 -139 I CG2 15.080 -139 I CD1 13.280 -140 W HA 4.910 -140 W HB2 2.830 -140 W HB3 3.710 -140 W HD1 7.000 -140 W HE3 7.660 -140 W HZ2 7.540 -140 W HZ3 7.060 -140 W HH2 7.120 -140 W H 7.770 -140 W C 176.200 -140 W CG 111.180 -140 W CD1 127.880 -140 W CD2 128.680 -140 W CE2 139.880 -140 W CE3 121.080 -140 W CZ2 114.680 -140 W CZ3 121.080 -140 W CH2 123.880 -141 S HA 4.190 -141 S HB2 3.810 -141 S HB3 4.130 -141 S H 8.040 -141 S C 175.200 -142 E HA 4.430 -142 E HB2 1.970 -142 E HB3 2.190 -142 E HG2 2.380 -142 E HG3 2.380 -142 E H 7.890 -142 E C 176.200 -143 D HA 4.640 -143 D HB2 2.680 -143 D HB3 2.780 -143 D H 8.300 - -S2 -26 0.812283202192 M -64 0.8816491604 K -67 0.889590892677 E -77 0.855488092124 D -78 0.80263948927 K -81 0.688757482325 R -85 0.59651636497 Y -110 0.901496713345 K -127 0.880159734726 K -129 0.885240840454 E - -pH -5.10 diff --git a/train_model/shifts/A009_bmr6292.tab b/train_model/shifts/A009_bmr6292.tab deleted file mode 100644 index cb23c0f..0000000 --- a/train_model/shifts/A009_bmr6292.tab +++ /dev/null @@ -1,1006 +0,0 @@ -DATA SEQUENCE SLILLSASDLAGQWTLQQDEAPAICHLELRDSEVAEASGYDLGGDTACLTRWLPSEPRAWRPTPAGIALLERGGLTLMLLGRQGEGDYRVQKGDGGQLVLRRAT - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -2 S HA 4.610 -2 S HB2 3.950 -2 S HB3 3.920 -2 S C 173.910 -2 S CA 58.260 -2 S CB 63.760 -3 L H 8.350 -3 L HA 4.870 -3 L C 176.610 -3 L CA 55.140 -3 L CB 42.400 -3 L CG 27.210 -3 L CD1 24.890 -3 L CD2 23.510 -3 L N 124.040 -4 I H 8.140 -4 I HA 3.630 -4 I HB 1.930 -4 I HG12 1.440 -4 I HG13 1.220 -4 I HG2 0.970 -4 I HD1 0.890 -4 I C 175.410 -4 I CA 60.990 -4 I CB 38.750 -4 I CG1 27.070 -4 I CG2 17.180 -4 I CD1 13.120 -4 I N 122.140 -5 L H 8.350 -5 L HA 4.310 -5 L C 176.310 -5 L CA 54.450 -5 L CB 42.760 -5 L CG 27.080 -5 L CD1 24.360 -5 L N 127.640 -6 L H 8.240 -6 L C 176.410 -6 L CA 54.480 -6 L CB 42.780 -6 L CG 27.390 -6 L CD1 25.680 -6 L CD2 23.110 -6 L N 125.140 -7 S H 8.850 -7 S HA 4.460 -7 S HB2 4.050 -7 S HB3 3.850 -7 S C 175.410 -7 S CA 57.020 -7 S CB 65.000 -7 S N 115.740 -8 A H 8.690 -8 A HA 3.920 -8 A HB 0.290 -8 A C 179.710 -8 A CA 54.810 -8 A CB 16.870 -8 A N 124.940 -9 S H 8.160 -9 S HA 4.150 -9 S HB2 3.940 -9 S HB3 3.770 -9 S C 176.110 -9 S CA 61.560 -9 S CB 62.720 -9 S N 110.740 -10 D H 7.780 -10 D HA 4.520 -10 D HB2 2.750 -10 D HB3 2.950 -10 D C 177.310 -10 D CA 56.650 -10 D CB 41.660 -10 D N 119.940 -11 L H 7.340 -11 L HA 4.560 -11 L HB2 1.390 -11 L HB3 1.760 -11 L HG 1.650 -11 L HD1 0.860 -11 L HD2 1.080 -11 L C 175.110 -11 L CA 55.070 -11 L CB 44.970 -11 L CG 27.430 -11 L CD1 25.970 -11 L CD2 23.080 -11 L N 118.540 -12 A H 7.470 -12 A HA 4.060 -12 A HB 1.450 -12 A C 177.710 -12 A CA 53.140 -12 A N 120.540 -13 G H 9.010 -13 G HA2 4.520 -13 G HA3 3.880 -13 G C 172.610 -13 G CA 44.580 -13 G N 108.240 -14 Q H 8.540 -14 Q HA 4.970 -14 Q HB2 2.150 -14 Q HB3 1.960 -14 Q HG2 2.450 -14 Q HG3 2.380 -14 Q C 175.910 -14 Q CA 55.850 -14 Q CB 29.420 -14 Q CG 33.780 -14 Q N 121.440 -15 W H 9.110 -15 W HA 5.210 -15 W HB2 2.320 -15 W HB3 3.110 -15 W HD1 7.080 -15 W HE1 9.750 -15 W HZ2 7.470 -15 W C 175.310 -15 W CA 56.180 -15 W CB 33.920 -15 W CD1 125.840 -15 W N 123.740 -15 W NE1 129.100 -16 T H 9.830 -16 T HA 5.220 -16 T HB 3.850 -16 T HG2 0.850 -16 T C 172.810 -16 T CA 59.430 -16 T CB 71.600 -16 T CG2 21.690 -16 T N 112.440 -17 L H 8.790 -17 L HA 5.470 -17 L HB2 1.620 -17 L HB3 1.160 -17 L HG 1.240 -17 L HD1 0.550 -17 L HD2 0.610 -17 L C 174.210 -17 L CA 53.840 -17 L CB 46.430 -17 L CG 27.580 -17 L CD1 26.520 -17 L CD2 25.130 -17 L N 123.440 -18 Q H 8.410 -18 Q HA 4.880 -18 Q HB2 1.980 -18 Q HB3 2.340 -18 Q C 173.110 -18 Q CA 54.170 -18 Q CB 33.980 -18 Q CG 33.160 -18 Q N 123.740 -19 Q H 9.100 -19 Q HA 4.830 -19 Q HB2 2.150 -19 Q HB3 1.600 -19 Q HG2 2.010 -19 Q HG3 2.310 -19 Q C 174.910 -19 Q CA 54.210 -19 Q CB 29.690 -19 Q CG 33.560 -19 Q N 125.240 -20 D H 8.780 -20 D HA 4.280 -20 D HB2 2.690 -20 D C 175.510 -20 D CA 56.780 -20 D CB 41.030 -20 D N 126.240 -21 E H 8.410 -21 E HA 4.190 -21 E HB2 2.020 -21 E HB3 2.240 -21 E HG2 2.170 -21 E C 175.510 -21 E CA 56.560 -21 E CB 28.380 -21 E CG 36.560 -21 E N 117.640 -22 A H 8.340 -22 A HA 4.780 -22 A HB 1.580 -22 A C 177.510 -22 A CA 50.410 -22 A CB 18.920 -23 P HA 4.410 -23 P HB2 2.230 -23 P HG2 2.030 -23 P C 177.010 -23 P CA 64.310 -23 P CB 32.030 -23 P CG 27.220 -24 A H 7.550 -24 A HA 4.310 -24 A HB 1.340 -24 A C 176.310 -24 A CA 53.360 -24 A N 121.640 -25 I H 8.240 -25 I HA 4.790 -25 I HG2 0.680 -25 I HD1 0.810 -25 I C 175.110 -25 I CA 60.400 -25 I CG2 17.050 -25 I CD1 13.620 -26 C HA 5.400 -26 C HB2 3.160 -26 C HB3 2.660 -26 C C 174.210 -26 C CA 51.310 -26 C CB 38.680 -27 H H 9.640 -27 H HA 4.750 -27 H HB2 3.230 -27 H HD2 7.340 -27 H C 173.310 -27 H CA 56.940 -27 H CB 29.460 -27 H CD2 117.240 -27 H N 125.140 -28 L H 9.020 -28 L HA 4.850 -28 L HB2 1.340 -28 L HB3 1.180 -28 L HG 1.430 -28 L HD1 0.660 -28 L HD2 0.620 -28 L C 174.710 -28 L CA 53.600 -28 L CB 46.880 -28 L CG 26.720 -28 L CD1 23.190 -28 L CD2 25.700 -28 L N 123.440 -29 E H 7.750 -29 E HA 4.830 -29 E HB2 1.570 -29 E HB3 1.740 -29 E HG2 1.880 -29 E HG3 2.030 -29 E C 174.510 -29 E CA 54.180 -29 E CB 31.760 -29 E CG 36.090 -29 E N 120.240 -30 L H 8.780 -30 L HA 3.910 -30 L HB2 0.310 -30 L HB3 0.930 -30 L HG -0.430 -30 L HD1 -0.440 -30 L HD2 -1.430 -30 L C 176.310 -30 L CA 56.450 -30 L CB 39.620 -30 L CG 29.580 -30 L CD1 22.430 -30 L CD2 22.430 -30 L N 130.140 -31 R H 8.260 -31 R HA 4.890 -31 R HB2 2.220 -31 R HB3 2.110 -31 R HG2 1.620 -31 R HG3 1.500 -31 R HD2 3.180 -31 R HD3 3.010 -31 R C 175.610 -31 R CA 55.310 -31 R CB 32.060 -31 R CG 28.140 -31 R CD 43.760 -31 R N 122.840 -32 D H 8.560 -32 D HA 4.670 -32 D HB2 2.820 -32 D HB3 2.150 -32 D C 175.410 -32 D CA 52.390 -32 D CB 39.740 -32 D N 115.340 -33 S H 7.290 -33 S HA 4.610 -33 S HB2 3.950 -33 S HB3 3.930 -33 S C 174.610 -33 S CA 56.640 -33 S CB 63.680 -33 S N 112.340 -34 E H 8.990 -34 E HA 3.900 -34 E HB2 1.860 -34 E HB3 1.770 -34 E HG2 2.200 -34 E HG3 1.940 -34 E C 176.810 -34 E CA 57.690 -34 E CB 31.170 -34 E CG 36.980 -34 E N 124.740 -35 V H 8.510 -35 V HA 4.110 -35 V HB 1.500 -35 V HG1 0.790 -35 V HG2 0.840 -35 V C 176.010 -35 V CA 60.900 -35 V CB 32.360 -35 V CG1 21.620 -35 V CG2 19.720 -35 V N 124.640 -36 A H 8.930 -36 A HA 4.010 -36 A HB 1.340 -36 A C 181.410 -36 A CA 55.600 -36 A CB 18.330 -36 A N 131.340 -37 E H 9.450 -37 E HA 3.930 -37 E HB2 1.950 -37 E HB3 1.920 -37 E HG2 2.270 -37 E HG3 2.300 -37 E C 175.810 -37 E CA 59.020 -37 E CB 28.890 -37 E CG 36.160 -37 E N 117.440 -38 A H 6.780 -38 A HA 4.000 -38 A HB 0.980 -38 A C 175.710 -38 A CA 50.680 -38 A CB 19.580 -38 A N 117.340 -39 S H 7.740 -39 S HA 3.850 -39 S HB2 3.770 -39 S C 174.710 -39 S CA 58.080 -39 S N 111.840 -40 G H 6.840 -40 G HA2 3.870 -40 G HA3 3.030 -40 G C 170.810 -40 G CA 45.110 -40 G N 104.040 -41 Y H 9.150 -41 Y HA 5.010 -41 Y HB2 3.160 -41 Y HB3 1.020 -41 Y C 174.910 -41 Y CA 57.230 -41 Y CB 40.700 -41 Y N 123.340 -42 D H 8.520 -42 D HA 4.390 -42 D HB2 2.540 -42 D C 174.210 -42 D CA 56.750 -42 D CB 42.350 -42 D N 119.440 -43 L H 7.570 -43 L HA 5.050 -43 L HB2 1.650 -43 L HB3 1.040 -43 L HG 1.430 -43 L HD1 0.680 -43 L C 174.310 -43 L CA 53.120 -43 L CG 26.970 -43 L CD1 24.650 -43 L N 125.640 -44 G H 9.270 -44 G HA2 4.830 -44 G HA3 3.610 -44 G C 174.110 -44 G CA 43.610 -44 G N 112.140 -45 G H 8.670 -45 G HA2 4.250 -45 G HA3 3.750 -45 G C 174.810 -45 G CA 45.220 -45 G N 107.940 -46 D H 8.880 -46 D HA 4.940 -46 D HB2 3.240 -46 D HB3 2.620 -46 D C 176.310 -46 D CA 52.320 -46 D CB 39.070 -46 D N 124.840 -47 T H 8.200 -47 T HA 3.750 -47 T HB 4.530 -47 T HG2 0.970 -47 T C 178.610 -47 T CA 65.220 -47 T CB 67.190 -47 T N 113.340 -48 A H 8.570 -48 A HA 3.920 -48 A HB 1.410 -48 A C 179.710 -48 A CA 55.130 -48 A CB 17.900 -48 A N 125.340 -49 C H 7.370 -49 C HA 4.000 -49 C HB2 3.380 -49 C HB3 3.270 -49 C C 175.310 -49 C CA 58.010 -49 C CB 37.970 -49 C N 118.540 -50 L H 7.480 -50 L HA 4.190 -50 L HB2 2.170 -50 L HB3 1.750 -50 L HG 1.940 -50 L HD1 1.020 -50 L C 179.110 -50 L CA 57.030 -50 L CB 41.560 -50 L CG 28.820 -50 L CD1 25.950 -50 L N 114.240 -51 T H 7.930 -51 T HA 4.440 -51 T HB 4.500 -51 T HG2 1.130 -51 T C 174.110 -51 T CA 64.190 -51 T CB 68.220 -51 T CG2 20.790 -51 T N 110.440 -52 R H 7.010 -52 R HA 3.850 -52 R HB2 0.850 -52 R HB3 0.570 -52 R HG2 0.430 -52 R HG3 0.430 -52 R HD2 2.300 -52 R C 176.710 -52 R CA 58.180 -52 R CB 28.980 -52 R CG 26.030 -52 R CD 42.700 -52 R N 119.440 -53 W H 7.320 -53 W HA 4.910 -53 W HB2 3.280 -53 W HB3 2.820 -53 W HD1 7.260 -53 W HE1 10.030 -53 W HE3 7.310 -53 W C 174.710 -53 W CA 58.220 -53 W CB 31.230 -53 W CD1 124.140 -53 W CE3 122.040 -53 W N 114.240 -53 W NE1 129.600 -54 L H 7.880 -54 L HA 4.940 -54 L HB2 1.700 -54 L HB3 1.620 -54 L HG 1.830 -54 L HD1 0.980 -54 L HD2 1.030 -54 L C 175.410 -54 L CA 52.100 -54 L CB 44.920 -54 L CG 27.850 -54 L CD1 26.010 -54 L CD2 24.140 -55 P HA 4.420 -55 P HB2 2.270 -55 P HB3 2.020 -55 P HG2 1.960 -55 P HG3 2.120 -55 P HD2 3.850 -55 P HD3 3.620 -55 P C 175.710 -55 P CA 63.750 -55 P CB 32.110 -55 P CG 27.050 -55 P CD 50.510 -56 S H 7.090 -56 S HA 4.380 -56 S HB2 3.730 -56 S HB3 3.660 -56 S C 171.010 -56 S CA 56.080 -56 S N 109.840 -57 E H 8.410 -57 E HA 4.090 -57 E HB2 1.760 -57 E HB3 1.890 -57 E HG2 2.020 -57 E HG3 2.050 -57 E C 173.910 -57 E CA 53.590 -57 E CG 35.070 -58 P HA 4.320 -58 P HB2 1.910 -58 P HG2 1.950 -58 P HG3 1.740 -58 P HD2 3.740 -58 P HD3 4.080 -58 P C 174.510 -58 P CA 62.900 -58 P CB 31.960 -58 P CG 27.920 -58 P CD 49.990 -59 R H 8.150 -59 R HA 4.780 -59 R HB2 2.010 -59 R HB3 1.410 -59 R HG2 1.670 -59 R HD2 3.320 -59 R HD3 3.200 -59 R C 174.410 -59 R CA 53.630 -59 R CB 33.190 -59 R CG 26.850 -59 R CD 42.180 -59 R N 115.940 -60 A H 8.260 -60 A HA 5.370 -60 A HB 1.170 -60 A C 174.010 -60 A CA 51.080 -60 A CB 23.250 -60 A N 120.540 -61 W H 9.520 -61 W HA 5.770 -61 W HB2 3.280 -61 W HB3 2.830 -61 W HD1 6.860 -61 W HE1 10.440 -61 W HE3 7.030 -61 W HZ2 6.920 -61 W HH2 7.040 -61 W CA 55.700 -61 W CB 32.120 -61 W CD1 126.840 -61 W N 118.240 -61 W NE1 132.600 -62 R H 9.250 -62 R HA 4.210 -62 R HB2 1.900 -62 R HB3 1.860 -62 R HG2 1.490 -62 R HD2 3.150 -62 R HD3 3.260 -62 R CA 55.010 -62 R CB 32.440 -62 R CG 26.500 -62 R CD 43.690 -63 P HA 4.960 -63 P HB2 2.160 -63 P HG2 2.070 -63 P HG3 1.630 -63 P HD2 3.610 -63 P C 175.710 -63 P CA 62.180 -63 P CB 32.070 -63 P CG 26.630 -63 P CD 50.580 -64 T H 8.620 -64 T HA 4.920 -64 T HB 4.540 -64 T HG2 1.060 -64 T C 175.610 -64 T CA 59.670 -64 T CB 68.630 -64 T CG2 22.130 -65 P HA 4.330 -65 P HB2 1.920 -65 P HB3 2.390 -65 P HG2 2.160 -65 P HG3 1.960 -65 P HD2 3.870 -65 P HD3 3.730 -65 P C 176.610 -65 P CA 65.630 -65 P CB 31.290 -65 P CG 28.380 -66 A H 8.090 -66 A HA 4.530 -66 A HB 1.400 -66 A C 177.210 -66 A CA 51.840 -66 A N 119.040 -67 G H 7.810 -67 G HA2 4.680 -67 G HA3 4.340 -67 G C 172.210 -67 G CA 47.290 -67 G N 108.340 -68 I H 8.700 -68 I HA 4.330 -68 I HB 0.910 -68 I HG12 0.860 -68 I HG13 0.350 -68 I HG2 0.400 -68 I HD1 -0.680 -68 I C 172.910 -68 I CA 61.410 -68 I CB 42.720 -68 I CG1 29.020 -68 I CG2 16.810 -68 I CD1 12.070 -68 I N 123.040 -69 A H 9.140 -69 A HA 5.360 -69 A HB 1.320 -69 A C 176.710 -69 A CA 49.980 -69 A CB 21.710 -69 A N 128.740 -70 L H 8.950 -70 L HA 4.960 -70 L HB2 1.800 -70 L HB3 1.130 -70 L HG 1.540 -70 L HD1 0.710 -70 L HD2 0.620 -70 L C 176.310 -70 L CA 53.820 -70 L CB 42.690 -70 L CD1 26.190 -70 L CD2 22.050 -70 L N 119.540 -71 L H 8.940 -71 L HA 5.240 -71 L HB2 1.450 -71 L HB3 1.390 -71 L HG 1.390 -71 L HD1 0.640 -71 L HD2 0.600 -71 L C 177.610 -71 L CA 54.060 -71 L CB 45.900 -71 L CG 27.050 -71 L CD1 25.630 -71 L CD2 23.920 -71 L N 122.440 -72 E H 8.560 -72 E HA 4.460 -72 E HB2 2.140 -72 E HG2 2.320 -72 E C 177.010 -72 E CA 55.600 -72 E CB 31.460 -72 E CG 36.420 -72 E N 119.440 -73 R H 8.780 -73 R HA 3.610 -73 R HB2 1.730 -73 R HG2 1.600 -73 R HG3 1.630 -73 R HD2 3.110 -73 R C 175.010 -73 R CA 59.230 -73 R CG 26.770 -73 R CD 43.160 -73 R N 120.040 -74 G H 7.870 -74 G HA2 4.160 -74 G HA3 3.640 -74 G C 176.210 -74 G CA 45.040 -74 G N 101.640 -75 G H 8.000 -75 G HA2 4.260 -75 G HA3 3.500 -75 G C 174.110 -75 G CA 45.380 -75 G N 105.140 -76 L H 8.250 -76 L HA 4.200 -76 L HB2 1.390 -76 L HB3 1.600 -76 L HG 1.490 -76 L HD1 0.830 -76 L HD2 0.760 -76 L C 177.110 -76 L CA 55.820 -76 L CB 41.890 -76 L CG 26.920 -76 L CD1 24.680 -76 L CD2 23.910 -76 L N 122.240 -77 T H 8.720 -77 T HA 4.040 -77 T HB 4.090 -77 T HG2 1.030 -77 T C 174.610 -77 T CA 64.630 -77 T CB 68.860 -77 T CG2 22.300 -77 T N 119.940 -78 L H 9.380 -78 L HA 4.380 -78 L HB2 1.410 -78 L HG 1.620 -78 L HD1 0.810 -78 L HD2 0.640 -78 L C 176.510 -78 L CA 55.270 -78 L CB 44.960 -78 L CG 26.350 -78 L CD1 22.920 -78 L N 128.040 -79 M H 7.480 -79 M HA 4.350 -79 M HB2 1.600 -79 M HB3 2.200 -79 M HG2 2.100 -79 M HG3 2.340 -79 M C 171.710 -79 M CA 55.840 -79 M CB 37.720 -79 M CG 31.460 -79 M N 116.640 -80 L H 8.770 -80 L HA 4.970 -80 L HB2 1.750 -80 L HB3 1.230 -80 L HG 1.290 -80 L HD1 0.800 -80 L HD2 0.740 -80 L C 175.010 -80 L CA 53.880 -80 L CB 44.070 -80 L CG 27.760 -80 L CD1 25.090 -80 L CD2 23.790 -80 L N 129.840 -81 L H 9.210 -81 L HA 4.440 -81 L HB2 1.580 -81 L HB3 1.340 -81 L HG 1.230 -81 L HD1 0.660 -81 L C 175.510 -81 L CA 55.080 -81 L CG 28.270 -81 L CD1 27.020 -81 L N 125.940 -82 G H 8.600 -82 G HA2 4.610 -82 G HA3 3.810 -82 G C 174.410 -82 G CA 44.840 -82 G N 111.240 -83 R H 8.690 -83 R HA 3.370 -83 R HB2 1.340 -83 R HB3 1.590 -83 R HG2 1.060 -83 R HG3 0.940 -83 R HD2 3.030 -83 R HD3 3.010 -83 R C 175.910 -83 R CA 57.940 -83 R CB 30.910 -83 R CG 27.400 -83 R CD 43.550 -83 R N 125.440 -84 Q H 9.300 -84 Q HA 4.430 -84 Q HB2 2.030 -84 Q HB3 1.690 -84 Q HG2 2.160 -84 Q C 175.710 -84 Q CA 55.260 -84 Q CG 33.700 -84 Q N 128.740 -85 G H 8.290 -85 G HA2 3.990 -85 G C 172.110 -85 G CA 44.480 -85 G N 107.940 -86 E H 8.650 -86 E HA 4.110 -86 E HB2 1.940 -86 E HG2 2.230 -86 E HG3 2.200 -86 E C 178.310 -86 E CA 57.870 -86 E CG 35.840 -86 E N 120.140 -87 G H 9.040 -87 G HA2 4.000 -87 G HA3 3.910 -87 G C 173.210 -87 G CA 46.820 -87 G N 112.540 -88 D H 7.480 -88 D HA 5.240 -88 D HB2 2.350 -88 D C 173.210 -88 D CA 53.930 -88 D CB 42.280 -88 D N 118.940 -89 Y H 9.150 -89 Y HA 5.200 -89 Y HB2 2.860 -89 Y HB3 2.530 -89 Y HD1 7.140 -89 Y HE1 6.800 -89 Y C 174.710 -89 Y CA 56.320 -89 Y CB 40.930 -89 Y N 124.840 -90 R H 9.250 -90 R HA 5.840 -90 R HB2 1.590 -90 R HB3 1.690 -90 R HG2 1.660 -90 R HG3 1.500 -90 R HD2 2.930 -90 R HD3 2.800 -90 R C 176.110 -90 R CA 54.740 -90 R CB 36.350 -90 R CG 27.470 -90 R CD 43.520 -90 R N 117.740 -91 V H 8.680 -91 V HA 4.560 -91 V HB 2.200 -91 V HG1 1.150 -91 V HG2 0.850 -91 V C 172.310 -91 V CA 60.970 -91 V CB 35.640 -91 V CG1 22.180 -91 V CG2 20.120 -91 V N 120.740 -92 Q H 8.540 -92 Q HA 4.580 -92 Q HB2 2.090 -92 Q HB3 1.970 -92 Q HG2 2.380 -92 Q HG3 2.300 -92 Q C 175.710 -92 Q CA 55.340 -92 Q CB 29.510 -92 Q CG 33.790 -92 Q N 126.040 -93 K H 8.700 -93 K HA 4.410 -93 K HB2 1.860 -93 K HB3 1.650 -93 K HG2 1.340 -93 K HD2 1.530 -93 K HE2 2.970 -93 K C 177.510 -93 K CA 55.700 -93 K CG 24.990 -93 K CD 28.890 -93 K CE 41.880 -93 K N 125.440 -94 G H 8.900 -94 G HA2 4.030 -94 G HA3 3.850 -94 G C 174.110 -94 G CA 46.440 -94 G N 110.940 -95 D H 8.130 -95 D HA 4.620 -95 D HB2 2.890 -95 D HB3 2.630 -95 D C 176.610 -95 D CA 53.480 -95 D N 118.440 -96 G H 8.070 -96 G HA2 4.260 -96 G HA3 3.760 -96 G C 174.510 -96 G CA 45.030 -96 G N 108.440 -97 G H 8.310 -97 G HA2 4.220 -97 G HA3 3.890 -97 G C 173.010 -97 G CA 44.930 -97 G N 108.840 -98 Q H 8.990 -98 Q HA 4.890 -98 Q HB2 1.900 -98 Q HB3 1.850 -98 Q HG2 2.110 -98 Q HG3 2.220 -98 Q C 174.810 -98 Q CA 55.130 -98 Q CB 31.870 -98 Q CG 34.310 -98 Q N 119.440 -99 L H 8.580 -99 L HA 4.680 -99 L HB2 0.730 -99 L HB3 1.470 -99 L HG 1.000 -99 L HD1 0.190 -99 L HD2 -0.460 -99 L C 175.810 -99 L CA 53.730 -99 L CB 42.750 -99 L CG 26.880 -99 L CD1 24.670 -99 L CD2 21.750 -99 L N 122.340 -100 V H 8.630 -100 V HA 4.560 -100 V HB 1.870 -100 V HG1 0.820 -100 V HG2 0.710 -100 V C 174.010 -100 V CA 61.540 -100 V CB 34.700 -100 V CG1 20.630 -100 V CG2 20.630 -100 V N 119.940 -101 L H 9.860 -101 L HA 5.720 -101 L HB2 2.120 -101 L HB3 1.080 -101 L HG 1.680 -101 L HD1 0.600 -101 L HD2 -0.020 -101 L C 174.810 -101 L CA 53.400 -101 L CB 44.960 -101 L CG 26.490 -101 L CD1 24.800 -101 L CD2 26.490 -101 L N 133.940 -102 R H 9.050 -102 R HA 5.610 -102 R HB2 1.800 -102 R HB3 1.650 -102 R HG2 1.640 -102 R HD2 3.090 -102 R C 175.910 -102 R CA 53.840 -102 R CB 34.720 -102 R CG 27.780 -102 R CD 43.620 -102 R N 123.840 -103 R H 7.900 -103 R HA 3.150 -103 R HB2 1.160 -103 R HG2 0.490 -103 R HG3 0.470 -103 R HD2 2.620 -103 R HD3 2.490 -103 R C 176.610 -103 R CA 57.040 -103 R CB 30.040 -103 R CG 26.920 -103 R CD 43.120 -103 R N 124.640 -104 A H 8.360 -104 A HA 4.270 -104 A HB 1.180 -104 A CA 51.980 -104 A CB 19.800 -104 A N 127.640 -105 T H 8.130 -105 T HA 4.490 -105 T HB 4.120 -105 T HG2 1.160 -105 T CG2 21.520 - -S2 -5 0.697557543248 L -18 0.898963485116 Q -44 0.867776093707 G -70 0.868350699365 L -74 0.807745728953 G -80 0.912315329333 L -96 0.546778955633 G -102 0.918624364998 R - -pH -6.50 diff --git a/train_model/shifts/A010_bmr6198.tab b/train_model/shifts/A010_bmr6198.tab deleted file mode 100644 index 84a7cd1..0000000 --- a/train_model/shifts/A010_bmr6198.tab +++ /dev/null @@ -1,1209 +0,0 @@ -DATA SEQUENCE MIIAIPVSENRGKDSPISEHFGRAPYFAFVKVKNNAIADISVEENPLAQDHVGAVPNFVKEKGAELVIVRGIGRRAIAAFEAMGVKVIKGASGTVEEVVNQYLSGQLKDSDYEVHD - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 M CA 55.070 -1 M HA 4.230 -1 M CB 34.970 -1 M HB2 2.190 -1 M HB3 1.970 -1 M CG 31.120 -1 M HG2 2.370 -1 M HG3 2.340 -1 M C 172.630 -2 I N 127.060 -2 I H 8.790 -2 I CA 60.300 -2 I HA 5.110 -2 I CB 38.830 -2 I HB 1.870 -2 I HG2 0.770 -2 I CG2 17.250 -2 I CG1 28.090 -2 I HG12 1.620 -2 I HG13 1.020 -2 I HD1 0.830 -2 I CD1 12.290 -2 I C 174.900 -3 I N 129.200 -3 I H 9.200 -3 I CA 59.470 -3 I HA 4.840 -3 I CB 41.200 -3 I HB 1.460 -3 I HG2 0.560 -3 I CG2 16.530 -3 I CG1 27.430 -3 I HG12 1.580 -3 I HG13 0.720 -3 I HD1 0.600 -3 I CD1 14.500 -3 I C 174.930 -4 A N 129.090 -4 A H 8.800 -4 A CA 49.560 -4 A HA 5.550 -4 A HB 1.100 -4 A CB 23.960 -4 A C 176.560 -5 I N 120.130 -5 I H 8.680 -5 I CA 57.820 -5 I HA 5.320 -5 I CB 44.610 -5 I HB 1.530 -5 I HG2 0.810 -5 I CG2 17.080 -5 I CG1 28.370 -5 I HG12 1.410 -5 I HG13 1.040 -5 I HD1 0.610 -5 I CD1 16.250 -6 P CD 50.940 -6 P CA 62.120 -6 P HA 4.050 -6 P CB 32.220 -6 P HB2 1.850 -6 P HB3 1.740 -6 P CG 28.090 -6 P HG2 2.680 -6 P HG3 2.270 -6 P HD2 4.890 -6 P HD3 3.550 -6 P C 176.760 -7 V N 116.170 -7 V H 8.430 -7 V CA 59.190 -7 V HA 5.210 -7 V CB 36.070 -7 V HB 2.060 -7 V HG1 0.500 -7 V HG2 0.510 -7 V CG1 22.310 -7 V CG2 20.110 -7 V C 176.020 -8 S N 112.830 -8 S H 8.220 -8 S CA 59.190 -8 S HA 4.390 -8 S HB2 4.010 -8 S HB3 3.780 -8 S C 174.150 -9 E N 116.810 -9 E H 7.260 -9 E CA 54.790 -9 E HA 4.360 -9 E CB 33.870 -9 E HB2 1.880 -9 E HB3 1.640 -9 E CG 36.070 -9 E HG2 2.110 -9 E HG3 2.040 -9 E C 173.170 -10 N N 118.060 -10 N H 8.280 -10 N CA 51.210 -10 N HA 4.310 -10 N CB 36.070 -10 N HB2 2.620 -10 N HB3 0.990 -10 N C 175.320 -11 R N 126.920 -11 R H 8.960 -11 R CA 53.410 -11 R HA 4.540 -11 R CB 31.120 -11 R HB2 1.980 -11 R HB3 0.880 -11 R CG 27.260 -11 R HG2 1.480 -11 R HG3 1.270 -11 R CD 43.500 -11 R HD2 3.090 -11 R HD3 2.990 -11 R C 177.840 -12 G N 107.990 -12 G H 7.750 -12 G CA 47.080 -12 G HA2 4.020 -12 G HA3 3.570 -13 K CA 58.640 -13 K HA 3.860 -13 K CB 31.670 -13 K HB2 1.720 -13 K CG 23.860 -13 K HG2 1.320 -13 K CD 29.190 -13 K HD2 1.590 -13 K HD3 1.460 -13 K CE 42.130 -13 K HE2 3.050 -13 K HE3 2.920 -13 K C 173.730 -14 D N 117.220 -14 D H 7.500 -14 D CA 53.960 -14 D HA 4.880 -14 D HB2 2.520 -14 D HB3 2.970 -14 D C 175.200 -15 S N 117.960 -15 S H 7.350 -15 S CA 58.920 -15 S HA 4.120 -15 S CB 63.050 -15 S HB3 1.490 -15 S HB2 3.690 -16 P CD 50.940 -16 P CA 61.950 -16 P HA 4.530 -16 P CB 31.560 -16 P HB2 2.050 -16 P HB3 1.930 -16 P CG 27.260 -16 P HG2 2.290 -16 P HG3 1.910 -16 P HD2 3.790 -16 P HD3 3.740 -16 P C 176.330 -17 I N 122.330 -17 I H 8.060 -17 I CA 62.220 -17 I HA 4.250 -17 I CB 39.650 -17 I HB 1.530 -17 I HG2 0.870 -17 I CG2 17.080 -17 I CG1 28.370 -17 I HG12 1.690 -17 I HG13 1.090 -17 I HD1 0.490 -17 I CD1 15.150 -17 I C 176.210 -18 S N 122.640 -18 S H 8.220 -18 S CA 57.540 -18 S HA 4.260 -18 S CB 64.150 -18 S HB2 3.510 -18 S HB3 3.310 -18 S C 175.230 -19 E N 127.060 -19 E H 8.860 -19 E CA 59.750 -19 E HA 3.780 -19 E CB 29.740 -19 E HB2 1.880 -19 E HB3 1.750 -19 E CG 35.800 -19 E HG2 1.980 -19 E C 176.340 -20 H N 114.720 -20 H H 7.790 -20 H CA 54.790 -20 H HA 4.800 -20 H CB 33.040 -20 H HB2 3.170 -20 H HB3 2.680 -21 F CA 61.400 -21 F HA 4.350 -21 F CB 39.930 -21 F HB2 3.520 -21 F HB3 3.350 -21 F HD1 7.410 -21 F HE1 7.260 -21 F CD1 133.230 -21 F CE1 130.930 -21 F CZ 132.790 -21 F HZ 7.090 -21 F C 175.010 -22 G N 107.110 -22 G H 9.080 -22 G CA 47.080 -22 G HA2 3.720 -22 G HA3 3.350 -22 G C 174.260 -23 R N 113.990 -23 R H 7.380 -23 R CA 53.860 -23 R HA 4.220 -23 R CB 29.910 -23 R HB2 1.660 -23 R HB3 1.420 -23 R HG2 1.380 -23 R HG3 1.340 -23 R CD 43.400 -23 R HD2 2.880 -23 R C 175.650 -24 A N 125.800 -24 A H 7.020 -24 A CA 50.660 -24 A HA 4.110 -24 A HB 1.090 -24 A CB 19.010 -25 P CD 50.660 -25 P CA 63.870 -25 P HA 4.050 -25 P CB 31.290 -25 P HB2 2.050 -25 P HB3 1.490 -25 P CG 27.540 -25 P HG2 2.190 -25 P HG3 2.100 -25 P HD2 3.930 -25 P HD3 3.750 -25 P C 176.890 -26 Y N 114.070 -26 Y H 7.370 -26 Y CA 55.620 -26 Y HA 5.080 -26 Y CB 43.230 -26 Y HB2 2.570 -26 Y HB3 2.330 -26 Y HD2 6.590 -26 Y HE2 6.810 -26 Y CD1 133.330 -26 Y HD1 6.580 -26 Y CE1 118.810 -26 Y C 173.920 -27 F N 117.020 -27 F H 9.290 -27 F CA 57.540 -27 F HA 4.870 -27 F CB 44.610 -27 F HB2 2.550 -27 F HB3 2.030 -27 F HD1 6.780 -27 F HE1 6.970 -27 F CD1 130.850 -27 F CE1 131.430 -27 F CZ 133.320 -27 F HZ 6.520 -27 F C 174.050 -28 A N 123.550 -28 A H 9.370 -28 A CA 50.110 -28 A HA 5.060 -28 A HB 1.110 -28 A CB 20.930 -28 A C 175.500 -29 F N 121.510 -29 F H 9.320 -29 F CA 57.540 -29 F HA 5.160 -29 F CB 39.650 -29 F HB2 3.000 -29 F HB3 2.700 -29 F HD1 7.010 -29 F HE1 6.860 -29 F CD1 132.420 -29 F CE1 131.160 -29 F HE2 6.830 -29 F CZ 132.060 -29 F HZ 6.910 -29 F C 175.860 -30 V N 127.720 -30 V H 9.860 -30 V CA 60.850 -30 V HA 4.610 -30 V CB 33.870 -30 V HB 2.020 -30 V HG1 0.730 -30 V HG2 0.890 -30 V CG1 21.210 -30 V CG2 22.030 -30 V C 174.820 -31 K N 128.310 -31 K H 8.860 -31 K CA 55.620 -31 K HA 4.980 -31 K CB 33.600 -31 K HB2 1.750 -31 K CG 25.340 -31 K HG2 1.420 -31 K HG3 1.220 -31 K CD 29.190 -31 K HD2 1.630 -31 K CE 41.850 -31 K HE2 2.860 -31 K C 175.610 -32 V N 126.420 -32 V H 8.950 -32 V CA 60.850 -32 V HA 4.780 -32 V CB 33.870 -32 V HB 1.910 -32 V CG1 21.480 -32 V HG1 0.810 -32 V C 175.690 -33 K N 126.420 -33 K H 8.680 -33 K CA 55.340 -33 K HA 4.540 -33 K CB 35.690 -33 K HB2 1.680 -33 K HB3 1.540 -33 K CG 24.680 -33 K HG2 1.290 -33 K CD 28.810 -33 K HD2 1.640 -33 K HD3 1.580 -33 K CE 41.750 -33 K HE2 2.900 -34 N CA 54.520 -34 N HA 4.250 -34 N CB 36.900 -34 N HB2 2.950 -34 N HB3 2.730 -34 N C 174.480 -35 N N 111.580 -35 N H 8.720 -35 N CA 54.520 -35 N HA 3.970 -35 N CB 38.000 -35 N HB2 3.050 -35 N HB3 2.670 -35 N C 172.610 -36 A N 119.170 -36 A H 7.500 -36 A CA 50.660 -36 A HA 4.590 -36 A HB 1.300 -36 A CB 22.030 -36 A C 176.220 -37 I N 120.290 -37 I H 8.600 -37 I CA 64.150 -37 I HA 3.690 -37 I CB 38.000 -37 I HB 1.730 -37 I HG2 0.720 -37 I CG2 17.350 -37 I CG1 28.920 -37 I HG12 0.620 -37 I HD1 0.840 -37 I CD1 13.230 -37 I C 175.950 -38 A N 132.770 -38 A H 9.360 -38 A CA 52.590 -38 A HA 4.550 -38 A HB 1.280 -38 A CB 20.380 -38 A C 177.090 -39 D N 115.270 -39 D H 7.630 -39 D CA 54.240 -39 D HA 4.760 -39 D CB 44.330 -39 D HB2 2.700 -39 D HB3 2.460 -39 D C 174.250 -40 I N 121.420 -40 I H 8.270 -40 I CA 61.400 -40 I HA 4.680 -40 I CB 41.300 -40 I HB 1.640 -40 I HG2 0.610 -40 I CG2 16.530 -40 I CG1 28.090 -40 I HG12 1.550 -40 I HG13 0.890 -40 I HD1 0.750 -40 I CD1 14.050 -40 I C 174.450 -41 S N 123.170 -41 S H 8.660 -41 S CA 56.720 -41 S HA 4.880 -41 S CB 65.250 -41 S HB2 4.000 -41 S HB3 3.860 -41 S C 173.590 -42 V N 127.060 -42 V H 8.770 -42 V CA 61.950 -42 V HA 5.000 -42 V CB 32.220 -42 V HB 1.830 -42 V HG1 0.490 -42 V HG2 0.720 -42 V CG1 22.030 -42 V CG2 20.930 -42 V C 175.550 -43 E N 126.320 -43 E H 9.280 -43 E CA 54.520 -43 E HA 5.000 -43 E CB 34.150 -43 E HB2 2.480 -43 E HB3 2.140 -43 E CG 35.970 -43 E HG2 2.410 -43 E C 175.850 -44 E N 122.680 -44 E H 9.090 -44 E CA 57.270 -44 E HA 4.120 -44 E CB 30.290 -44 E HB2 1.920 -44 E HB3 1.830 -44 E CG 36.790 -44 E HG2 2.240 -44 E HG3 2.120 -44 E C 175.650 -45 N N 120.690 -45 N H 7.780 -45 N CA 49.290 -45 N HA 4.540 -45 N CB 38.830 -45 N HB2 3.010 -45 N HB3 2.250 -46 P CD 50.110 -46 P CA 63.600 -46 P HA 4.330 -46 P CB 31.670 -46 P HB2 2.120 -46 P HB3 1.800 -46 P CG 26.160 -46 P HG2 1.690 -46 P HG3 1.420 -46 P HD2 3.690 -46 P HD3 2.800 -46 P C 177.000 -47 L N 119.850 -47 L H 7.410 -47 L CA 54.240 -47 L HA 4.310 -47 L CB 41.850 -47 L HB2 1.640 -47 L HB3 1.490 -47 L CG 27.260 -47 L HG 1.260 -47 L HD1 0.730 -47 L HD2 0.700 -47 L CD1 23.410 -47 L CD2 25.610 -47 L C 176.890 -48 A N 122.190 -48 A H 6.890 -48 A CA 54.790 -48 A HA 3.980 -48 A HB 1.200 -48 A CB 18.730 -48 A C 178.860 -49 Q N 114.130 -49 Q H 7.900 -49 Q CA 56.170 -49 Q HA 4.220 -49 Q CB 28.920 -49 Q HB2 2.130 -49 Q HB3 1.800 -49 Q CG 33.870 -49 Q HG2 2.250 -49 Q C 176.080 -50 D N 120.300 -50 D H 7.670 -50 D CA 54.240 -50 D HA 4.370 -50 D CB 41.580 -50 D HB2 2.620 -50 D HB3 2.460 -51 H CA 55.790 -51 H HA 4.550 -51 H CB 29.740 -51 H HB2 3.090 -51 H HB3 3.000 -51 H C 175.600 -52 V N 117.760 -52 V H 7.630 -52 V CA 62.220 -52 V HA 4.030 -52 V CB 32.490 -52 V HB 1.960 -52 V CG1 20.930 -52 V HG1 0.680 -54 G C 174.400 -55 A N 122.170 -55 A H 8.130 -55 A CA 52.590 -55 A HA 4.540 -55 A HB 1.390 -55 A CB 19.280 -55 A C 178.540 -56 V N 121.060 -56 V H 8.190 -56 V CA 67.180 -56 V HA 3.850 -56 V CB 29.740 -56 V HB 2.210 -56 V HG1 0.800 -56 V HG2 1.130 -56 V CG1 23.410 -56 V CG2 23.960 -57 P CD 49.560 -57 P CA 66.350 -57 P HA 4.050 -57 P CB 30.020 -57 P HB2 1.310 -57 P HB3 0.780 -57 P CG 28.370 -57 P HG2 1.820 -57 P HG3 1.240 -57 P HD2 3.800 -57 P HD3 3.510 -57 P C 176.990 -58 N N 114.190 -58 N H 7.390 -58 N CA 56.720 -58 N HA 4.170 -58 N CB 38.270 -58 N HB2 2.780 -58 N HB3 2.750 -58 N C 176.740 -59 F N 121.670 -59 F H 7.680 -59 F CA 60.020 -59 F HA 4.310 -59 F CB 38.720 -59 F HB2 3.240 -59 F HD1 7.060 -59 F HE1 7.190 -59 F CD1 132.800 -59 F CE1 131.490 -59 F CZ 133.240 -59 F HZ 7.370 -59 F C 176.260 -60 V N 117.350 -60 V H 7.640 -60 V CA 66.350 -60 V HA 3.150 -60 V CB 31.670 -60 V HB 2.250 -60 V HG1 0.690 -60 V HG2 0.650 -60 V CG1 22.580 -60 V CG2 23.410 -60 V C 177.610 -61 K N 119.860 -61 K H 8.070 -61 K CA 58.640 -61 K HA 4.090 -61 K CB 32.770 -61 K HB2 2.050 -61 K HB3 1.890 -61 K CG 24.510 -61 K HG2 1.620 -61 K HG3 1.410 -61 K CD 28.870 -61 K HD2 1.800 -61 K HD3 1.560 -61 K CE 42.680 -61 K HE2 3.000 -61 K C 180.870 -62 E N 121.870 -62 E H 8.420 -62 E CA 59.190 -62 E HA 3.930 -62 E CB 29.190 -62 E HB2 2.070 -62 E HB3 2.000 -62 E CG 36.620 -62 E HG2 2.330 -62 E HG3 2.220 -62 E C 178.650 -63 K N 117.610 -63 K H 7.020 -63 K CA 55.340 -63 K HA 3.800 -63 K CB 31.670 -63 K HB2 1.220 -63 K HB3 0.740 -63 K CG 23.690 -63 K HG2 0.590 -63 K HG3 0.290 -63 K CD 27.540 -63 K HD2 1.050 -63 K HD3 0.880 -63 K CE 41.850 -63 K HE2 2.410 -63 K HE3 2.370 -63 K C 176.660 -64 G N 105.030 -64 G H 7.780 -64 G CA 44.880 -64 G HA2 4.090 -64 G HA3 3.590 -64 G C 174.540 -65 A N 119.970 -65 A H 7.040 -65 A CA 53.140 -65 A HA 4.050 -65 A HB 1.140 -65 A CB 20.380 -65 A C 176.920 -66 E N 118.340 -66 E H 8.350 -66 E CA 55.890 -66 E HA 4.500 -66 E CB 32.490 -66 E HB2 2.200 -66 E HB3 1.990 -66 E CG 37.170 -66 E HG2 2.310 -66 E C 174.970 -67 L N 123.730 -67 L H 7.530 -67 L CA 53.670 -67 L HA 4.910 -67 L CB 46.260 -67 L HB2 1.290 -67 L CG 27.260 -67 L HG 1.060 -67 L HD1 0.550 -67 L HD2 0.140 -67 L CD1 23.960 -67 L CD2 25.340 -67 L C 173.750 -68 V N 126.140 -68 V H 8.620 -68 V CA 59.190 -68 V HA 5.150 -68 V CB 34.150 -68 V HB 1.320 -68 V HG1 0.500 -68 V HG2 0.190 -68 V CG1 20.930 -68 V CG2 21.210 -68 V C 173.910 -69 I N 126.480 -69 I H 7.930 -69 I CA 60.570 -69 I HA 4.740 -69 I CB 39.380 -69 I HB 1.320 -69 I HG2 0.530 -69 I CG2 18.180 -69 I CG1 26.990 -69 I HG12 1.170 -69 I HG13 0.470 -69 I HD1 0.370 -69 I CD1 13.500 -69 I C 174.000 -70 V N 113.900 -70 V H 8.590 -70 V CA 57.820 -70 V HA 4.690 -70 V CB 34.700 -70 V HB 2.370 -70 V HG1 0.770 -70 V HG2 0.500 -70 V CG1 23.410 -70 V CG2 19.010 -70 V C 174.770 -71 R N 121.890 -71 R H 8.910 -71 R CA 58.370 -71 R HA 4.520 -71 R CB 29.190 -71 R HB2 2.050 -71 R HB3 1.660 -71 R CG 27.260 -71 R HG2 1.560 -71 R HG3 1.360 -71 R CD 43.230 -71 R HD2 3.100 -71 R HD3 2.890 -71 R C 175.880 -72 G N 107.040 -72 G H 7.800 -72 G CA 44.330 -72 G HA2 4.450 -72 G HA3 3.760 -72 G C 172.280 -73 I N 118.180 -73 I H 7.860 -73 I CA 61.290 -73 I HA 4.550 -73 I CB 39.000 -73 I HB 1.910 -73 I HG2 0.620 -73 I CG2 15.050 -73 I CG1 28.810 -73 I HG12 1.590 -73 I HG13 1.330 -73 I HD1 0.220 -73 I CD1 13.400 -73 I C 172.790 -74 G N 114.820 -74 G H 8.660 -74 G CA 44.880 -74 G HA2 4.390 -74 G HA3 4.060 -74 G C 174.900 -75 R N 120.480 -75 R H 8.630 -75 R CA 59.360 -75 R HA 3.910 -75 R CB 29.910 -75 R HB2 1.870 -75 R HB3 1.810 -75 R CG 27.160 -75 R HG2 1.730 -75 R CD 43.120 -75 R HD2 3.190 -76 R CA 59.090 -76 R HA 4.040 -76 R CB 29.090 -76 R HB2 1.880 -76 R HB3 1.800 -76 R CG 27.430 -76 R HG2 1.720 -76 R HG3 1.600 -76 R CD 43.120 -76 R HD2 3.140 -76 R C 179.270 -77 A N 123.440 -77 A H 7.670 -77 A CA 54.790 -77 A HA 3.990 -77 A HB 1.350 -77 A CB 17.910 -77 A C 179.130 -78 I N 117.680 -78 I H 7.710 -78 I CA 66.350 -78 I HA 3.580 -78 I CB 38.000 -78 I HB 1.840 -78 I HG2 0.890 -78 I CG2 17.630 -78 I CG1 29.740 -78 I HG12 1.720 -78 I HG13 0.780 -78 I HD1 0.760 -78 I C 178.000 -79 A N 120.840 -79 A H 7.770 -79 A CA 54.790 -79 A HA 4.160 -79 A HB 1.450 -79 A CB 17.910 -79 A C 180.830 -80 A N 121.890 -80 A H 7.740 -80 A CA 54.790 -80 A HA 4.090 -80 A HB 1.260 -80 A CB 17.630 -80 A C 180.610 -81 F N 117.330 -81 F H 8.070 -81 F CA 61.400 -81 F HA 4.340 -81 F CB 37.170 -81 F HB2 3.200 -81 F HB3 2.870 -81 F C 179.160 -82 E N 120.990 -82 E H 8.730 -82 E CA 59.750 -82 E HA 4.080 -82 E CB 29.190 -82 E HB2 2.150 -82 E HB3 2.020 -82 E CG 36.620 -82 E HG2 2.490 -82 E HG3 2.230 -82 E C 180.850 -83 A N 121.730 -83 A H 7.820 -83 A CA 54.520 -83 A HA 4.190 -83 A HB 1.510 -83 A CB 18.180 -83 A C 179.230 -84 M N 114.520 -84 M H 7.550 -84 M CA 55.790 -84 M HA 4.500 -84 M CB 34.700 -84 M HB2 2.170 -84 M CG 31.560 -84 M HG2 2.740 -84 M HG3 2.670 -84 M C 176.150 -85 G N 108.530 -85 G H 7.810 -85 G CA 45.980 -85 G HA2 4.030 -85 G HA3 3.800 -85 G C 174.410 -86 V N 122.830 -86 V H 7.940 -86 V CA 61.670 -86 V HA 3.850 -86 V CB 33.320 -86 V HB 1.740 -86 V HG1 0.210 -86 V HG2 0.840 -86 V CG1 20.930 -86 V CG2 21.760 -86 V C 174.810 -87 K N 127.780 -87 K H 7.350 -87 K CA 56.170 -87 K HA 4.200 -87 K CB 33.600 -87 K HB2 1.700 -87 K CG 25.060 -87 K HG2 1.450 -87 K HG3 1.290 -87 K CD 28.920 -87 K HD2 1.650 -87 K CE 42.130 -87 K HE2 2.970 -87 K HE3 2.940 -87 K C 174.610 -88 V N 122.710 -88 V H 8.120 -88 V CA 60.570 -88 V HA 4.700 -88 V CB 34.420 -88 V HB 1.750 -88 V CG1 21.760 -88 V HG1 0.550 -88 V C 175.940 -89 I N 129.370 -89 I H 8.610 -89 I CA 60.850 -89 I HA 4.230 -89 I CB 39.930 -89 I HB 1.550 -89 I HG2 0.780 -89 I CG2 17.080 -89 I CG1 27.540 -89 I HG12 1.340 -89 I HG13 0.970 -89 I HD1 0.760 -89 I CD1 13.780 -89 I C 173.760 -90 K N 124.380 -90 K H 8.670 -90 K CA 54.240 -90 K HA 4.990 -90 K CB 34.150 -90 K HB2 1.880 -90 K HB3 1.470 -90 K CG 23.410 -90 K HG2 1.300 -90 K CD 29.190 -90 K HD2 1.620 -90 K HD3 1.540 -90 K CE 41.030 -90 K HE2 2.970 -90 K HE3 2.910 -90 K C 177.010 -91 G N 107.560 -91 G H 8.420 -91 G CA 45.430 -91 G HA2 4.070 -91 G HA3 3.570 -91 G C 174.210 -92 A N 124.660 -92 A H 8.260 -92 A CA 52.040 -92 A HA 4.260 -92 A HB 1.070 -92 A CB 20.660 -92 A C 175.200 -93 S N 110.040 -93 S H 7.790 -93 S CA 57.540 -93 S HA 4.370 -93 S CB 65.530 -93 S HB2 3.610 -93 S C 172.440 -94 G N 110.240 -94 G H 7.740 -94 G CA 44.060 -94 G HA2 4.540 -94 G HA3 3.760 -94 G C 173.300 -95 T N 109.840 -95 T H 8.140 -95 T CA 60.020 -95 T HA 4.900 -95 T CB 71.860 -95 T HB 4.330 -95 T HG2 1.060 -95 T CG2 22.310 -95 T C 175.870 -96 V N 118.170 -96 V H 8.030 -96 V CA 67.180 -96 V HA 3.260 -96 V CB 31.670 -96 V HB 1.980 -96 V HG1 0.680 -96 V HG2 0.860 -96 V CG1 21.760 -96 V CG2 24.790 -96 V C 176.360 -97 E N 116.980 -97 E H 8.190 -97 E CA 59.750 -97 E HA 3.590 -97 E CB 30.190 -97 E HB2 1.880 -97 E CG 35.970 -97 E HG2 2.090 -97 E HG3 1.990 -97 E C 177.740 -98 E N 117.560 -98 E H 7.390 -98 E C 180.190 -99 V N 117.310 -99 V H 8.740 -99 V CA 65.530 -99 V HA 3.830 -99 V CB 31.390 -99 V HB 1.950 -99 V HG1 0.850 -99 V HG2 0.750 -99 V CG1 22.030 -99 V CG2 22.580 -99 V C 178.620 -100 V N 120.630 -100 V H 8.360 -100 V CA 67.450 -100 V HA 3.480 -100 V CB 30.840 -100 V HB 2.030 -100 V HG1 0.770 -100 V HG2 0.910 -100 V CG1 22.310 -100 V CG2 24.790 -100 V C 178.110 -101 N N 119.190 -101 N H 8.250 -101 N CA 56.720 -101 N HA 4.500 -101 N CB 37.170 -101 N HB2 2.960 -101 N HB3 2.680 -101 N C 179.590 -102 Q N 121.560 -102 Q H 8.320 -102 Q CA 59.470 -102 Q HA 3.970 -102 Q CB 28.640 -102 Q HB2 2.340 -102 Q HB3 1.890 -102 Q CG 34.150 -102 Q HG2 2.600 -102 Q HG3 2.230 -102 Q C 178.780 -103 Y N 121.980 -103 Y H 8.380 -103 Y CA 61.400 -103 Y HA 4.250 -103 Y CB 37.720 -103 Y HB2 3.170 -103 Y HB3 3.050 -103 Y HD2 6.790 -103 Y HE2 6.600 -103 Y CD1 132.810 -103 Y CE1 119.330 -103 Y C 179.550 -104 L N 121.220 -104 L H 8.950 -104 L CA 57.270 -104 L HA 3.680 -104 L CB 41.300 -104 L HB2 1.850 -104 L HB3 1.360 -104 L CG 26.440 -104 L HG 1.950 -104 L HD1 0.760 -104 L HD2 0.670 -104 L CD1 22.310 -104 L CD2 25.340 -104 L C 178.600 -105 S N 111.510 -105 S H 7.720 -105 S CA 58.640 -105 S HA 4.400 -105 S CB 63.870 -105 S HB2 4.010 -105 S HB3 3.920 -105 S C 175.330 -106 G N 109.920 -106 G H 7.560 -106 G CA 45.880 -106 G HA2 4.010 -106 G HA3 3.780 -106 G C 175.180 -107 Q N 117.200 -107 Q H 7.920 -107 Q CA 56.060 -107 Q HA 4.210 -107 Q CB 29.910 -107 Q HB2 2.190 -107 Q HB3 1.730 -107 Q CG 34.040 -107 Q HG2 2.260 -107 Q HG3 2.200 -107 Q C 175.870 -108 L N 121.120 -108 L H 7.490 -108 L CA 54.410 -108 L HA 4.510 -108 L CB 42.950 -108 L HB2 1.690 -108 L HB3 1.290 -108 L CG 27.160 -108 L HG 1.420 -108 L HD1 0.920 -108 L HD2 0.880 -108 L CD1 24.510 -108 L CD2 25.890 -108 L C 175.290 -109 K N 125.210 -109 K H 8.310 -109 K CA 54.690 -109 K HA 4.460 -109 K CB 34.420 -109 K HB2 1.790 -109 K HB3 1.680 -109 K CG 24.240 -109 K HG2 1.320 -109 K CD 28.640 -109 K HD2 1.580 -109 K CE 42.130 -109 K HE2 2.930 -109 K C 175.650 -110 D N 121.110 -110 D H 8.450 -110 D CA 54.790 -110 D HA 4.650 -110 D CB 42.130 -110 D HB2 2.660 -110 D C 176.240 -111 S N 117.690 -111 S H 8.000 -111 S CA 58.090 -111 S HA 4.460 -111 S CB 64.590 -111 S HB2 3.820 -111 S HB3 3.780 -111 S C 176.130 -112 D N 122.040 -112 D H 8.290 -112 D CA 54.410 -112 D HA 4.560 -112 D CB 41.030 -112 D HB2 2.610 -112 D HB3 2.510 -112 D C 176.150 -113 Y N 120.980 -113 Y H 7.910 -113 Y CA 58.370 -113 Y HA 4.420 -113 Y CB 39.100 -113 Y HB2 2.910 -113 Y HD2 7.030 -113 Y HE2 6.750 -113 Y CD1 133.760 -113 Y CE1 118.880 -113 Y HE1 6.730 -113 Y C 175.530 -114 E N 123.140 -114 E H 8.020 -114 E CA 56.060 -114 E HA 4.200 -114 E CB 30.570 -114 E HB2 1.880 -114 E HB3 1.810 -114 E CG 36.350 -114 E HG2 2.110 -114 E C 175.870 -115 V N 120.810 -115 V H 7.890 -115 V CA 62.500 -115 V HA 3.950 -115 V CB 32.490 -115 V HB 1.920 -115 V HG1 0.780 -115 V HG2 0.810 -115 V CG1 21.210 -115 V CG2 21.210 -115 V C 174.040 -116 H N 122.040 -116 H H 8.300 -116 H C 173.920 -117 D N 125.600 -117 D H 8.020 - -S2 -1 0.88621585117 M -2 0.880483055057 I -3 0.874281414336 I -4 0.875266356219 A -5 0.880846942379 I -6 0.872180687732 P -7 0.866500109969 V -8 0.843496767217 S -9 0.846388474739 E -10 0.834417460866 N -11 0.850184205381 R -12 0.845486014355 G -13 0.848720512908 K -14 0.821245382077 D -15 0.788112861478 S -16 0.724967341035 P -17 0.719479571155 I -18 0.738871123392 S -19 0.807809332836 E -20 0.828521473829 H -21 0.836690300205 F -22 0.804382082638 G -23 0.766542145691 R -24 0.762575645255 A -25 0.792947423772 P -26 0.859163735947 Y -27 0.879323462503 F -28 0.889112657369 A -29 0.873265177933 F -30 0.874211204309 V -31 0.855499122264 K -32 0.844602158116 V -33 0.833402426514 K -34 0.848259212978 N -35 0.866477043974 N -36 0.862136723122 A -37 0.826308453022 I -38 0.788843713924 A -39 0.780222222939 D -40 0.799897872797 I -41 0.830330928022 S -42 0.840558133468 V -43 0.825045041466 E -44 0.763138866372 E -45 0.70318377371 N -46 0.681478342217 P -47 0.697629541601 L -48 0.740931560684 A -49 0.739518436371 Q -50 0.743668751481 D -51 0.716762021374 H -52 0.707464078998 V -75 0.887098143506 R -79 0.868107350302 A -97 0.917071834738 E -99 0.904233656296 V - -pH -6.00 diff --git a/train_model/shifts/A011_bmr6114.tab b/train_model/shifts/A011_bmr6114.tab deleted file mode 100644 index 96caf0e..0000000 --- a/train_model/shifts/A011_bmr6114.tab +++ /dev/null @@ -1,1172 +0,0 @@ -DATA SEQUENCE SQDRKIFRGLEICCYGPFTNMPTDQLEWMVQLCGASVVKELSSFTLGTGVHPIVVVQPDAWTEDNGFHAIGQMCEAPVVTREWVLDSVALYQCQELDTYLIPQIPHSHY - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1755 S CA 58.070 -1755 S HA 4.280 -1755 S CB 63.870 -1755 S HB2 3.640 -1755 S HB3 3.640 -1755 S C 173.700 -1756 Q N 120.000 -1756 Q H 8.160 -1756 Q CA 56.370 -1756 Q HA 4.130 -1756 Q CB 29.170 -1756 Q HB2 1.910 -1756 Q HB3 2.000 -1756 Q CG 33.770 -1756 Q HG2 2.250 -1756 Q HG3 2.250 -1756 Q C 175.800 -1757 D N 121.100 -1757 D H 8.260 -1757 D CA 54.870 -1757 D HA 4.460 -1757 D CB 41.070 -1757 D HB2 2.560 -1757 D HB3 2.630 -1757 D C 176.300 -1758 R N 120.900 -1758 R H 8.090 -1758 R CA 56.370 -1758 R HA 4.160 -1758 R CB 30.470 -1758 R HB2 1.660 -1758 R HB3 1.790 -1758 R CG 27.370 -1758 R HG2 1.380 -1758 R HG3 1.510 -1758 R CD 43.270 -1758 R HD2 2.940 -1758 R HD3 2.940 -1758 R C 176.700 -1759 K N 123.200 -1759 K H 8.240 -1759 K CA 54.570 -1759 K HA 4.200 -1759 K CB 31.070 -1759 K HB2 1.510 -1759 K HB3 1.860 -1759 K CG 24.570 -1759 K HG2 1.210 -1759 K HG3 1.420 -1759 K CD 28.970 -1759 K HD2 1.410 -1759 K HD3 1.530 -1759 K CE 42.170 -1759 K HE2 2.910 -1759 K HE3 2.910 -1759 K C 178.200 -1760 I N 116.300 -1760 I H 7.520 -1760 I CA 64.470 -1760 I HA 3.850 -1760 I CB 38.470 -1760 I HB 1.420 -1760 I HG2 0.470 -1760 I CG2 17.570 -1760 I CG1 25.270 -1760 I HG12 0.030 -1760 I HG13 0.400 -1760 I HD1 -0.080 -1760 I CD1 15.470 -1760 I C 176.700 -1761 F N 117.600 -1761 F H 8.380 -1761 F CA 53.270 -1761 F HA 5.160 -1761 F CB 39.570 -1761 F HB2 2.480 -1761 F HB3 3.650 -1761 F HD1 7.090 -1761 F HD2 7.090 -1761 F HE1 6.590 -1761 F HE2 6.590 -1761 F CD1 130.170 -1761 F CE1 130.970 -1761 F CZ 128.770 -1761 F HZ 6.490 -1761 F CE2 130.970 -1761 F CD2 130.170 -1761 F C 173.900 -1762 R N 119.300 -1762 R H 7.220 -1762 R CA 58.070 -1762 R HA 4.060 -1762 R HB2 1.800 -1762 R HB3 1.890 -1762 R CG 26.870 -1762 R HG2 1.680 -1762 R HG3 1.680 -1762 R CD 43.670 -1762 R HD2 3.220 -1762 R HD3 3.220 -1762 R C 177.500 -1763 G N 114.300 -1763 G H 8.930 -1763 G CA 45.370 -1763 G HA2 4.280 -1763 G HA3 3.730 -1763 G C 173.000 -1764 L N 119.200 -1764 L H 7.900 -1764 L CA 53.570 -1764 L HA 5.350 -1764 L CB 43.470 -1764 L HB2 1.230 -1764 L HB3 1.970 -1764 L CG 26.670 -1764 L HG 1.590 -1764 L HD1 0.850 -1764 L HD2 1.080 -1764 L CD1 23.070 -1764 L CD2 26.370 -1764 L C 177.000 -1765 E N 125.300 -1765 E H 8.490 -1765 E CA 54.470 -1765 E HA 5.110 -1765 E CB 33.270 -1765 E HB2 1.770 -1765 E HB3 1.950 -1765 E CG 37.470 -1765 E HG2 2.100 -1765 E HG3 2.100 -1765 E C 174.300 -1766 I N 122.900 -1766 I H 8.650 -1766 I CA 59.770 -1766 I HA 5.260 -1766 I CB 42.170 -1766 I HB 1.370 -1766 I HG2 0.750 -1766 I CG2 18.070 -1766 I CG1 28.170 -1766 I HG12 0.880 -1766 I HG13 1.350 -1766 I HD1 0.390 -1766 I CD1 13.470 -1766 I C 174.600 -1767 C N 127.900 -1767 C H 8.750 -1767 C CA 56.870 -1767 C HA 5.120 -1767 C CB 30.670 -1767 C HB2 2.300 -1767 C HB3 2.490 -1767 C C 174.600 -1768 C N 130.900 -1768 C H 9.890 -1768 C CA 59.170 -1768 C HA 5.010 -1768 C CB 26.070 -1768 C HB2 2.310 -1768 C HB3 2.990 -1768 C C 173.400 -1769 Y N 130.900 -1769 Y H 9.310 -1769 Y CA 58.670 -1769 Y HA 4.710 -1769 Y HB2 2.810 -1769 Y HB3 3.080 -1769 Y HD1 7.120 -1769 Y HD2 7.120 -1769 Y HE1 6.960 -1769 Y HE2 6.960 -1769 Y CD1 132.870 -1769 Y CE1 118.270 -1769 Y CE2 118.270 -1769 Y CD2 132.870 -1770 G H 7.950 -1770 G CA 43.770 -1770 G HA2 3.740 -1770 G HA3 2.980 -1771 P CD 47.870 -1771 P CA 62.370 -1771 P HA 4.230 -1771 P CB 32.370 -1771 P HB2 1.380 -1771 P HB3 1.780 -1771 P CG 26.970 -1771 P HG2 1.040 -1771 P HG3 1.140 -1771 P HD2 2.270 -1771 P HD3 1.890 -1771 P C 174.700 -1772 F N 116.200 -1772 F H 7.770 -1772 F CA 57.170 -1772 F HA 4.920 -1772 F CB 43.670 -1772 F HB2 2.740 -1772 F HB3 3.130 -1772 F HD1 7.420 -1772 F HD2 7.420 -1772 F HE1 6.770 -1772 F HE2 6.770 -1772 F CD1 133.670 -1772 F CE1 130.470 -1772 F CZ 128.870 -1772 F HZ 7.290 -1772 F CE2 130.470 -1772 F CD2 133.670 -1772 F C 176.800 -1773 T N 113.200 -1773 T H 9.510 -1773 T CA 60.170 -1773 T HA 4.570 -1773 T CB 70.570 -1773 T HB 4.230 -1773 T HG2 1.060 -1773 T CG2 21.770 -1773 T C 175.700 -1774 N N 117.500 -1774 N H 8.940 -1774 N CA 56.970 -1774 N HA 4.220 -1774 N CB 37.970 -1774 N HB2 2.890 -1774 N HB3 2.980 -1774 N ND2 113.500 -1774 N HD21 7.640 -1774 N HD22 6.980 -1775 M H 8.010 -1775 M HA 5.140 -1775 M HB2 2.150 -1775 M HB3 2.150 -1776 P CD 50.370 -1776 P HD2 3.590 -1776 P HD3 3.960 -1777 T N 112.700 -1777 T H 8.530 -1777 T CA 67.170 -1777 T HA 3.260 -1777 T CB 68.870 -1777 T HB 3.950 -1777 T HG2 1.070 -1777 T CG2 22.770 -1777 T C 175.400 -1778 D N 116.900 -1778 D H 8.530 -1778 D CA 56.570 -1778 D HA 4.340 -1778 D CB 39.570 -1778 D HB2 2.500 -1778 D HB3 2.600 -1778 D C 178.300 -1779 Q N 120.900 -1779 Q H 7.290 -1779 Q CA 58.270 -1779 Q HA 4.160 -1779 Q CB 28.570 -1779 Q HB2 1.930 -1779 Q HB3 2.070 -1779 Q CG 33.770 -1779 Q HG2 2.280 -1779 Q HG3 2.360 -1779 Q NE2 111.000 -1779 Q HE21 7.440 -1779 Q HE22 6.700 -1779 Q C 178.100 -1780 L N 123.400 -1780 L H 7.410 -1780 L CA 58.170 -1780 L HA 4.020 -1780 L CB 41.970 -1780 L HB2 1.390 -1780 L HB3 1.500 -1780 L CG 27.170 -1780 L HG 1.480 -1780 L HD1 0.620 -1780 L HD2 0.490 -1780 L CD1 25.170 -1780 L CD2 25.670 -1780 L C 178.400 -1781 E N 117.500 -1781 E H 8.600 -1781 E CA 59.370 -1781 E HA 3.720 -1781 E CB 29.770 -1781 E HB2 1.780 -1781 E HB3 2.120 -1781 E CG 37.970 -1781 E HG2 2.500 -1781 E HG3 2.080 -1781 E C 178.700 -1782 W N 120.400 -1782 W NE1 129.200 -1782 W H 7.900 -1782 W CA 60.570 -1782 W HA 4.360 -1782 W CB 28.870 -1782 W HB2 3.400 -1782 W HB3 3.400 -1782 W CE3 120.870 -1782 W HD1 7.190 -1782 W HE3 7.590 -1782 W CZ3 121.770 -1782 W CZ2 114.770 -1782 W HE1 10.110 -1782 W HZ3 7.000 -1782 W CH2 124.470 -1782 W HZ2 7.400 -1782 W HH2 7.100 -1782 W C 177.600 -1783 M N 118.200 -1783 M H 8.000 -1783 M CA 59.570 -1783 M HA 3.680 -1783 M CB 33.870 -1783 M HB2 2.070 -1783 M HB3 2.280 -1783 M CG 31.770 -1783 M HG2 2.330 -1783 M HG3 2.630 -1783 M HE 1.940 -1783 M CE 16.970 -1783 M C 178.700 -1784 V N 111.700 -1784 V H 8.120 -1784 V CA 65.370 -1784 V HA 3.950 -1784 V CB 30.270 -1784 V HB 1.960 -1784 V HG1 0.870 -1784 V HG2 0.750 -1784 V CG1 20.070 -1784 V CG2 23.170 -1784 V C 178.500 -1785 Q N 124.000 -1785 Q H 8.030 -1785 Q CA 58.870 -1785 Q HA 4.450 -1785 Q CB 29.270 -1785 Q HB2 2.040 -1785 Q HB3 2.110 -1785 Q CG 35.170 -1785 Q HG2 2.240 -1785 Q HG3 2.520 -1785 Q NE2 110.700 -1785 Q HE21 6.990 -1785 Q HE22 6.860 -1785 Q C 180.800 -1786 L N 125.100 -1786 L H 8.330 -1786 L CA 57.770 -1786 L HA 3.830 -1786 L CB 41.670 -1786 L HB2 1.330 -1786 L HB3 1.440 -1786 L CG 26.670 -1786 L HG 1.240 -1786 L HD1 0.590 -1786 L HD2 0.560 -1786 L CD1 24.070 -1786 L CD2 24.070 -1786 L C 178.900 -1787 C N 112.800 -1787 C H 6.950 -1787 C CA 59.770 -1787 C HA 4.400 -1787 C HB2 2.730 -1787 C HB3 2.650 -1787 C C 174.000 -1788 G N 107.300 -1788 G H 7.820 -1788 G CA 45.570 -1788 G HA2 4.030 -1788 G HA3 3.730 -1788 G C 173.500 -1789 A N 122.800 -1789 A H 8.070 -1789 A CA 51.770 -1789 A HA 4.610 -1789 A HB 1.160 -1789 A CB 20.470 -1789 A C 177.700 -1790 S N 115.100 -1790 S H 8.100 -1790 S CA 57.270 -1790 S HA 4.790 -1790 S CB 64.270 -1790 S HB2 3.810 -1790 S HB3 3.900 -1790 S C 173.500 -1791 V N 124.700 -1791 V H 8.580 -1791 V CA 61.870 -1791 V HA 4.760 -1791 V CB 33.670 -1791 V HB 1.850 -1791 V HG1 0.810 -1791 V HG2 0.750 -1791 V CG1 21.770 -1791 V CG2 21.770 -1791 V C 176.000 -1792 V N 125.200 -1792 V H 8.360 -1792 V CA 59.870 -1792 V HA 4.320 -1792 V CB 34.670 -1792 V HB 1.450 -1792 V HG1 0.340 -1792 V HG2 0.330 -1792 V CG1 21.470 -1792 V CG2 20.470 -1792 V C 175.900 -1793 K N 122.900 -1793 K H 8.790 -1793 K CA 56.670 -1793 K HA 4.350 -1793 K CB 32.970 -1793 K HB2 1.730 -1793 K HB3 1.880 -1793 K CG 24.770 -1793 K HG2 1.380 -1793 K HG3 1.430 -1793 K CD 28.070 -1793 K HD2 1.560 -1793 K HD3 1.620 -1793 K HE2 2.900 -1793 K HE3 2.900 -1793 K C 176.300 -1794 E N 115.600 -1794 E H 7.020 -1794 E CA 54.370 -1794 E HA 4.600 -1794 E CB 32.370 -1794 E HB2 2.100 -1794 E HB3 1.840 -1794 E CG 35.570 -1794 E HG2 2.110 -1794 E HG3 2.110 -1794 E C 176.000 -1795 L N 121.200 -1795 L H 8.630 -1795 L CA 56.970 -1795 L HA 3.600 -1795 L CB 41.170 -1795 L HB2 1.350 -1795 L HB3 1.690 -1795 L CG 26.770 -1795 L HD1 0.420 -1795 L HD2 0.570 -1795 L CD1 26.570 -1795 L CD2 23.770 -1795 L C 177.600 -1796 S N 108.100 -1796 S H 7.660 -1796 S CA 58.470 -1796 S HA 4.350 -1796 S CB 63.070 -1796 S HB2 3.810 -1796 S HB3 4.090 -1796 S C 175.900 -1797 S N 116.900 -1797 S H 7.590 -1797 S CA 58.570 -1797 S HA 4.560 -1797 S CB 63.870 -1797 S HB2 3.750 -1797 S HB3 4.000 -1797 S C 173.900 -1798 F N 120.100 -1798 F H 6.870 -1798 F CA 59.270 -1798 F HA 4.530 -1798 F CB 38.970 -1798 F HB2 2.680 -1798 F HB3 3.140 -1798 F HD1 7.510 -1798 F HD2 7.510 -1798 F HE1 7.000 -1798 F HE2 7.000 -1798 F CD1 132.470 -1798 F CE1 130.770 -1798 F CZ 129.670 -1798 F HZ 6.880 -1798 F CE2 130.770 -1798 F CD2 132.470 -1798 F C 177.000 -1799 T N 122.600 -1799 T H 10.580 -1799 T CA 63.570 -1799 T HA 4.040 -1799 T CB 68.770 -1799 T HB 4.020 -1799 T HG2 1.180 -1799 T CG2 21.970 -1799 T C 174.900 -1800 L N 125.600 -1800 L H 8.630 -1800 L CA 54.570 -1800 L HA 4.390 -1800 L HB2 1.470 -1800 L HB3 1.700 -1800 L CG 26.970 -1800 L HG 1.540 -1800 L HD1 0.870 -1800 L HD2 0.750 -1800 L CD1 25.370 -1800 L CD2 25.370 -1800 L C 177.600 -1801 G N 108.700 -1801 G H 8.250 -1801 G CA 45.470 -1801 G HA2 3.990 -1801 G HA3 3.900 -1801 G C 174.500 -1802 T N 112.600 -1802 T H 8.290 -1802 T CA 62.070 -1802 T HA 4.320 -1802 T HB 4.240 -1802 T HG2 1.110 -1802 T CG2 21.670 -1802 T C 175.500 -1803 G N 111.700 -1803 G H 8.670 -1803 G CA 45.470 -1803 G HA2 3.940 -1803 G HA3 3.740 -1803 G C 173.700 -1804 V N 117.600 -1804 V H 7.200 -1804 V CA 60.670 -1804 V HA 4.370 -1804 V CB 33.570 -1804 V HB 1.730 -1804 V HG1 0.690 -1804 V HG2 0.660 -1804 V CG1 21.370 -1804 V CG2 20.170 -1805 H H 8.270 -1805 H CA 52.770 -1805 H HA 5.060 -1805 H CB 29.970 -1805 H HB2 2.980 -1805 H HB3 3.240 -1806 P CD 50.770 -1806 P CA 61.870 -1806 P HA 5.100 -1806 P CB 32.070 -1806 P HB2 0.090 -1806 P HB3 1.130 -1806 P CG 26.370 -1806 P HG2 1.600 -1806 P HG3 1.720 -1806 P HD2 3.570 -1806 P HD3 3.730 -1806 P C 176.200 -1807 I N 120.100 -1807 I H 8.540 -1807 I CA 60.970 -1807 I HA 3.960 -1807 I CB 42.470 -1807 I HB 1.480 -1807 I HG2 0.210 -1807 I CG2 18.170 -1807 I CG1 27.370 -1807 I HG12 0.810 -1807 I HG13 1.120 -1807 I HD1 0.220 -1807 I CD1 13.570 -1807 I C 174.100 -1808 V N 127.500 -1808 V H 8.600 -1808 V CA 61.370 -1808 V HA 4.850 -1808 V CB 33.070 -1808 V HB 2.110 -1808 V HG1 1.010 -1808 V HG2 0.880 -1808 V CG1 22.970 -1808 V CG2 23.370 -1808 V C 173.500 -1809 V N 128.400 -1809 V H 9.170 -1809 V CA 60.770 -1809 V HA 4.980 -1809 V CB 34.170 -1809 V HB 2.070 -1809 V HG1 1.040 -1809 V HG2 0.840 -1809 V CG1 21.670 -1809 V CG2 22.470 -1809 V C 175.100 -1810 V N 118.700 -1810 V H 8.890 -1810 V CA 58.770 -1810 V HA 5.200 -1810 V CB 37.270 -1810 V HB 2.040 -1810 V HG1 1.170 -1810 V HG2 0.580 -1810 V CG1 22.670 -1810 V CG2 20.070 -1811 Q H 9.160 -1811 Q CA 51.670 -1811 Q CB 29.470 -1811 Q NE2 112.500 -1811 Q HE21 8.070 -1811 Q HE22 7.050 -1812 P CD 50.970 -1812 P CA 66.270 -1812 P HA 2.990 -1812 P CB 32.070 -1812 P HB2 1.070 -1812 P HB3 1.480 -1812 P CG 27.870 -1812 P HG2 1.930 -1812 P HG3 1.930 -1812 P HD2 3.600 -1812 P HD3 3.760 -1812 P C 177.900 -1813 D N 113.400 -1813 D H 8.510 -1813 D CA 55.170 -1813 D HA 4.500 -1813 D CB 39.470 -1813 D HB2 2.630 -1813 D HB3 2.630 -1813 D C 176.600 -1814 A N 121.000 -1814 A H 8.040 -1814 A CA 52.170 -1814 A HA 4.220 -1814 A HB 1.230 -1814 A CB 19.370 -1814 A C 177.300 -1815 W N 122.200 -1815 W H 7.840 -1815 W CA 58.270 -1815 W HA 4.380 -1815 W CB 26.870 -1815 W HB2 3.480 -1815 W HB3 3.820 -1815 W CE3 121.070 -1815 W NE1 132.300 -1815 W HD1 7.610 -1815 W HE3 7.820 -1815 W CZ3 122.170 -1815 W CZ2 113.570 -1815 W HE1 11.130 -1815 W HZ3 7.100 -1815 W CH2 123.970 -1815 W HZ2 7.330 -1815 W HH2 7.230 -1815 W C 176.700 -1816 T N 114.400 -1816 T H 8.160 -1816 T CA 62.770 -1816 T HA 4.240 -1816 T CB 69.370 -1816 T HB 4.270 -1816 T HG2 1.170 -1816 T CG2 21.970 -1816 T C 175.000 -1817 E N 122.000 -1817 E H 8.660 -1817 E CA 56.470 -1817 E HA 4.350 -1817 E CB 29.970 -1817 E HB2 2.040 -1817 E HB3 2.190 -1817 E CG 36.270 -1817 E HG2 2.260 -1817 E HG3 2.260 -1817 E C 175.500 -1818 D N 118.900 -1818 D H 7.980 -1818 D CA 54.470 -1818 D HA 4.600 -1818 D CB 41.870 -1818 D HB2 2.720 -1818 D HB3 2.890 -1818 D C 175.600 -1819 N N 118.700 -1819 N H 8.390 -1819 N CA 53.470 -1819 N HA 4.430 -1819 N HB2 2.610 -1819 N HB3 2.610 -1819 N C 178.000 -1820 G N 107.900 -1820 G H 8.860 -1820 G CA 47.770 -1820 G HA2 4.100 -1820 G HA3 3.800 -1820 G C 175.300 -1821 F N 117.500 -1821 F H 5.980 -1821 F CA 57.170 -1821 F HA 3.730 -1821 F CB 36.170 -1821 F HB2 2.660 -1821 F HB3 2.660 -1821 F HD1 7.250 -1821 F HD2 7.250 -1821 F HE1 7.070 -1821 F HE2 7.070 -1821 F CD1 130.570 -1821 F CE1 131.970 -1821 F CZ 130.970 -1821 F HZ 6.120 -1821 F CE2 131.970 -1821 F CD2 130.570 -1821 F C 174.400 -1822 H N 116.100 -1822 H H 7.080 -1822 H CA 56.670 -1822 H HA 4.590 -1822 H CB 28.970 -1822 H HB2 2.860 -1822 H HB3 3.240 -1822 H C 173.600 -1823 A N 121.900 -1823 A H 7.480 -1823 A CA 51.670 -1823 A HA 4.670 -1823 A HB 1.340 -1823 A CB 19.570 -1823 A C 177.800 -1824 I N 126.000 -1824 I H 7.690 -1824 I CA 64.970 -1824 I HA 3.540 -1824 I HB 1.600 -1824 I HG2 0.640 -1824 I CG2 18.170 -1824 I CG1 29.770 -1824 I HG12 1.710 -1824 I HG13 1.790 -1824 I HD1 0.970 -1824 I CD1 16.070 -1824 I C 178.400 -1825 G N 108.600 -1825 G H 9.260 -1825 G CA 46.070 -1825 G HA2 4.370 -1825 G HA3 3.640 -1825 G C 174.700 -1826 Q N 117.300 -1826 Q H 7.420 -1826 Q CA 56.970 -1826 Q HA 4.040 -1826 Q CB 28.670 -1826 Q HB2 1.990 -1826 Q HB3 2.070 -1826 Q CG 33.970 -1826 Q HG2 2.230 -1826 Q HG3 2.360 -1826 Q NE2 111.500 -1826 Q HE21 7.290 -1826 Q HE22 6.790 -1826 Q C 176.700 -1827 M N 116.100 -1827 M H 8.180 -1827 M CA 55.670 -1827 M HA 4.490 -1827 M CB 34.970 -1827 M HB2 1.990 -1827 M HB3 2.120 -1827 M CG 32.170 -1827 M HG2 2.490 -1827 M HG3 2.490 -1827 M HE 2.060 -1827 M CE 17.370 -1827 M C 175.200 -1828 C N 116.100 -1828 C H 7.810 -1828 C CA 57.170 -1828 C HA 4.670 -1828 C CB 29.470 -1828 C HB2 2.760 -1828 C HB3 2.880 -1828 C C 172.100 -1829 E N 123.200 -1829 E H 8.670 -1829 E CA 55.370 -1829 E HA 4.410 -1829 E CB 29.370 -1829 E HB2 1.730 -1829 E HB3 2.030 -1829 E CG 36.270 -1829 E HG2 2.080 -1829 E HG3 2.080 -1830 A H 7.200 -1830 A CA 50.470 -1830 A HA 4.290 -1830 A HB 0.790 -1830 A CB 20.170 -1831 P CD 50.170 -1831 P CA 62.870 -1831 P HA 4.170 -1831 P CB 32.570 -1831 P HB2 1.430 -1831 P HB3 1.990 -1831 P CG 27.570 -1831 P HG2 1.760 -1831 P HG3 1.860 -1831 P HD2 3.430 -1831 P HD3 3.960 -1831 P C 173.400 -1832 V N 122.100 -1832 V H 7.740 -1832 V CA 60.470 -1832 V HA 4.910 -1832 V CB 33.170 -1832 V HB 1.990 -1832 V HG1 0.810 -1832 V HG2 0.740 -1832 V CG1 20.470 -1832 V CG2 20.670 -1832 V C 175.400 -1833 V N 118.800 -1833 V H 9.280 -1833 V CA 57.370 -1833 V HA 5.420 -1833 V CB 36.470 -1833 V HB 2.130 -1833 V HG1 0.450 -1833 V HG2 0.560 -1833 V CG1 22.570 -1833 V CG2 19.270 -1833 V C 175.300 -1834 T N 109.300 -1834 T H 7.930 -1834 T CA 61.170 -1834 T HA 5.170 -1834 T CB 71.070 -1834 T HB 4.940 -1834 T HG2 1.450 -1834 T CG2 23.270 -1834 T C 177.200 -1835 R N 119.800 -1835 R NE 83.200 -1835 R H 7.990 -1835 R CA 59.170 -1835 R HA 4.020 -1835 R CB 31.170 -1835 R HB2 1.770 -1835 R HB3 2.180 -1835 R CG 26.670 -1835 R HG2 1.700 -1835 R HG3 1.780 -1835 R CD 44.770 -1835 R HD2 3.210 -1835 R HD3 3.310 -1835 R HE 7.700 -1835 R C 176.800 -1836 E N 120.400 -1836 E H 8.910 -1836 E CA 60.970 -1836 E HA 3.840 -1836 E CB 28.470 -1836 E HB2 2.250 -1836 E HB3 2.320 -1836 E CG 39.070 -1836 E HG2 2.380 -1836 E HG3 2.700 -1836 E C 175.700 -1837 W N 121.600 -1837 W H 7.980 -1837 W CA 62.570 -1837 W HA 2.550 -1837 W CB 27.370 -1837 W HB2 2.560 -1837 W HB3 3.140 -1837 W CE3 120.370 -1837 W NE1 130.200 -1837 W HD1 6.660 -1837 W HE3 6.960 -1837 W CZ3 119.570 -1837 W CZ2 113.870 -1837 W HE1 9.860 -1837 W HZ3 6.040 -1837 W CH2 124.470 -1837 W HZ2 7.100 -1837 W HH2 6.260 -1837 W C 179.100 -1838 V N 118.100 -1838 V H 7.060 -1838 V CA 65.870 -1838 V HA 2.770 -1838 V CB 31.970 -1838 V HB 2.180 -1838 V HG1 0.680 -1838 V HG2 0.930 -1838 V CG1 22.170 -1838 V CG2 23.770 -1838 V C 177.000 -1839 L N 116.500 -1839 L H 7.370 -1839 L CA 58.170 -1839 L HA 3.680 -1839 L CB 40.570 -1839 L HB2 1.510 -1839 L HB3 1.680 -1839 L CG 25.270 -1839 L HD1 0.830 -1839 L HD2 0.710 -1839 L CD1 21.370 -1839 L CD2 21.370 -1839 L C 179.900 -1840 D N 120.500 -1840 D H 9.200 -1840 D CA 56.870 -1840 D HA 4.290 -1840 D CB 39.270 -1840 D HB2 2.360 -1840 D HB3 2.710 -1840 D C 177.800 -1841 S N 115.200 -1841 S H 6.880 -1841 S CA 62.270 -1841 S HA 4.460 -1841 S CB 63.670 -1841 S HB2 3.340 -1841 S HB3 3.710 -1841 S C 174.900 -1842 V N 119.800 -1842 V H 7.960 -1842 V CA 66.270 -1842 V HA 3.120 -1842 V CB 31.770 -1842 V HB 1.780 -1842 V HG1 0.680 -1842 V HG2 0.840 -1842 V CG1 21.070 -1842 V CG2 23.270 -1842 V C 178.800 -1843 A N 121.900 -1843 A H 7.810 -1843 A CA 54.870 -1843 A HA 3.850 -1843 A HB 1.400 -1843 A CB 18.470 -1843 A C 179.300 -1844 L N 115.100 -1844 L H 7.450 -1844 L CA 54.470 -1844 L HA 4.170 -1844 L CB 42.270 -1844 L HB2 1.480 -1844 L HB3 1.670 -1844 L CG 25.570 -1844 L HD1 0.780 -1844 L HD2 0.730 -1844 L CD1 22.470 -1844 L CD2 22.470 -1844 L C 175.900 -1845 Y N 120.500 -1845 Y H 7.630 -1845 Y CA 59.070 -1845 Y HA 3.680 -1845 Y CB 35.970 -1845 Y HB2 2.900 -1845 Y HB3 3.150 -1845 Y HD1 6.950 -1845 Y HD2 6.950 -1845 Y HE1 6.700 -1845 Y HE2 6.700 -1845 Y CD1 132.770 -1845 Y CE1 118.070 -1845 Y CE2 118.070 -1845 Y CD2 132.770 -1845 Y C 174.300 -1846 Q N 116.700 -1846 Q H 8.030 -1846 Q CA 55.170 -1846 Q HA 4.190 -1846 Q CB 31.870 -1846 Q HB2 1.510 -1846 Q HB3 1.860 -1846 Q CG 33.270 -1846 Q HG2 2.040 -1846 Q HG3 2.150 -1846 Q C 174.100 -1847 C N 128.000 -1847 C H 9.260 -1847 C CA 61.070 -1847 C HA 3.820 -1847 C CB 26.070 -1847 C HB2 3.110 -1847 C HB3 2.950 -1847 C C 174.800 -1848 Q N 130.000 -1848 Q H 8.400 -1848 Q CA 54.870 -1848 Q HA 4.360 -1848 Q CB 31.070 -1848 Q HB2 1.900 -1848 Q HB3 2.640 -1848 Q CG 34.170 -1848 Q HG2 2.310 -1848 Q HG3 2.440 -1848 Q NE2 117.600 -1848 Q HE21 7.480 -1848 Q HE22 7.190 -1848 Q C 177.600 -1849 E N 123.300 -1849 E H 9.040 -1849 E CA 57.170 -1849 E HA 4.310 -1849 E CB 29.470 -1849 E HB2 2.240 -1849 E HB3 2.000 -1849 E CG 36.670 -1849 E HG2 2.400 -1849 E HG3 2.500 -1849 E C 178.300 -1850 L N 121.300 -1850 L H 8.780 -1850 L CA 58.070 -1850 L HA 3.880 -1850 L CB 41.070 -1850 L HB2 1.100 -1850 L HB3 1.600 -1850 L CG 26.870 -1850 L HG 1.470 -1850 L HD1 -0.130 -1850 L HD2 0.550 -1850 L CD1 20.970 -1850 L CD2 25.470 -1850 L C 179.300 -1851 D N 112.600 -1851 D H 8.270 -1851 D CA 58.970 -1851 D HA 4.040 -1851 D CB 41.570 -1851 D HB2 2.590 -1851 D HB3 2.590 -1851 D C 177.800 -1852 T N 109.600 -1852 T H 8.460 -1852 T CA 64.170 -1852 T HA 4.030 -1852 T CB 68.970 -1852 T HB 3.960 -1852 T HG2 0.980 -1852 T CG2 21.370 -1852 T C 174.300 -1853 Y N 120.100 -1853 Y H 8.320 -1853 Y CA 57.470 -1853 Y HA 4.620 -1853 Y CB 40.270 -1853 Y HB2 3.700 -1853 Y HB3 2.770 -1853 Y HD1 7.300 -1853 Y HD2 7.300 -1853 Y HE1 6.820 -1853 Y HE2 6.820 -1853 Y CD1 134.570 -1853 Y CE1 117.970 -1853 Y CE2 117.970 -1853 Y CD2 134.570 -1853 Y C 174.800 -1854 L N 119.300 -1854 L H 6.860 -1854 L CA 55.670 -1854 L HA 4.550 -1854 L CB 43.970 -1854 L HB2 1.340 -1854 L HB3 1.630 -1854 L CG 25.970 -1854 L HD1 0.850 -1854 L HD2 0.750 -1854 L CD1 25.370 -1854 L CD2 17.070 -1855 I H 8.870 -1855 I CA 57.170 -1855 I HA 4.570 -1855 I CB 38.470 -1856 P CD 51.870 -1856 P CA 63.570 -1856 P HA 4.360 -1856 P CB 32.270 -1856 P HB2 1.880 -1856 P HB3 2.290 -1856 P CG 27.670 -1856 P HG2 1.980 -1856 P HG3 2.100 -1856 P HD2 3.820 -1856 P HD3 4.000 -1856 P C 176.300 -1857 Q N 122.800 -1857 Q H 8.740 -1857 Q CA 53.170 -1857 Q HA 4.770 -1857 Q CB 31.070 -1857 Q HB2 1.840 -1857 Q HB3 2.150 -1857 Q CG 33.970 -1857 Q HG2 2.500 -1857 Q HG3 2.500 -1858 I H 8.300 -1858 I CA 58.970 -1858 I HA 4.300 -1858 I CB 38.970 -1858 I HB 1.670 -1858 I HG2 0.820 -1858 I CG2 16.970 -1858 I CG1 27.170 -1858 I HG12 1.020 -1858 I HG13 1.340 -1858 I HD1 0.660 -1858 I CD1 12.970 -1859 P CD 50.970 -1859 P CA 62.970 -1859 P HA 4.340 -1859 P CB 32.270 -1859 P HB2 1.790 -1859 P HB3 2.160 -1859 P CG 27.370 -1859 P HG2 1.880 -1859 P HG3 1.880 -1859 P HD2 3.560 -1859 P HD3 3.770 -1859 P C 176.400 -1860 H N 120.200 -1860 H H 8.400 -1860 H CA 56.170 -1860 H HA 4.440 -1860 H CB 30.370 -1860 H HB2 2.980 -1860 H HB3 2.980 -1860 H C 174.900 -1861 S N 117.800 -1861 S H 8.230 -1861 S CA 59.070 -1861 S HA 4.410 -1861 S CB 63.870 -1861 S HB2 3.810 -1861 S HB3 3.860 -1861 S C 174.600 -1862 H N 122.000 -1862 H H 8.570 -1862 H CA 55.770 -1862 H HA 4.520 -1862 H CB 30.270 -1862 H HB2 2.970 -1862 H HB3 3.040 -1863 Y H 7.690 -1863 Y HA 4.290 -1863 Y HB2 2.760 -1863 Y HB3 3.010 -1863 Y HD1 7.240 -1863 Y HD2 7.240 -1863 Y HE1 6.910 -1863 Y HE2 6.910 -1863 Y CD1 133.370 -1863 Y CE1 118.170 -1863 Y CE2 118.170 -1863 Y CD2 133.370 - -S2 - -pH -6.80 diff --git a/train_model/shifts/A012_bmr6635.tab b/train_model/shifts/A012_bmr6635.tab deleted file mode 100644 index 190f12e..0000000 --- a/train_model/shifts/A012_bmr6635.tab +++ /dev/null @@ -1,1115 +0,0 @@ -DATA SEQUENCE SEEESFFVQVHDVSPQPLTVIKAPRVSTAQDVIQQTLCKAKYSYSILSNPNPSDYVLLEEVVKDTTNKTTTPKSSQRVLLDQECVFQAQSKWKGAGKFILKLKEQVQASREDK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -2132 S HA 4.420 -2132 S HB2 3.850 -2132 S HB3 3.900 -2132 S C 175.250 -2132 S CA 58.830 -2132 S CB 63.490 -2133 E H 8.480 -2133 E HA 4.180 -2133 E HB2 1.710 -2133 E HB3 1.860 -2133 E HG2 1.420 -2133 E HG3 2.210 -2133 E C 176.990 -2133 E CB 29.980 -2133 E N 122.280 -2134 E H 8.190 -2134 E HA 4.210 -2134 E HB2 1.890 -2134 E HB3 1.890 -2134 E HG2 1.980 -2134 E HG3 2.210 -2134 E C 176.640 -2134 E CA 56.710 -2134 E CB 30.160 -2134 E N 119.850 -2135 E H 8.130 -2135 E HA 4.290 -2135 E HB2 1.890 -2135 E HB3 1.970 -2135 E HG2 2.220 -2135 E HG3 2.220 -2135 E C 176.900 -2135 E CA 56.700 -2135 E CB 30.520 -2135 E N 119.550 -2136 S H 8.200 -2136 S HA 5.230 -2136 S HB2 3.420 -2136 S HB3 3.460 -2136 S C 172.360 -2136 S CA 57.720 -2136 S CB 66.440 -2136 S N 116.670 -2137 F H 9.330 -2137 F HA 4.850 -2137 F HB2 3.100 -2137 F HB3 3.290 -2137 F HD1 7.290 -2137 F HD2 7.290 -2137 F HE1 7.230 -2137 F HE2 7.230 -2137 F HZ 6.860 -2137 F CA 55.360 -2137 F CB 40.850 -2137 F CD1 132.730 -2137 F CD2 132.730 -2137 F CE1 131.920 -2137 F CE2 131.920 -2137 F CZ 129.610 -2137 F N 121.800 -2138 F H 8.600 -2138 F HA 5.140 -2138 F HB2 2.650 -2138 F HB3 2.880 -2138 F HD1 7.130 -2138 F HD2 7.130 -2138 F HE1 7.330 -2138 F HE2 7.330 -2138 F HZ 7.280 -2138 F C 175.250 -2138 F CA 57.090 -2138 F CB 40.320 -2138 F CD1 131.750 -2138 F CD2 131.750 -2138 F CE1 131.670 -2138 F CE2 131.670 -2138 F CZ 129.700 -2138 F N 118.100 -2139 V H 9.050 -2139 V HA 4.370 -2139 V HB 1.650 -2139 V HG1 0.520 -2139 V HG2 0.640 -2139 V CA 59.780 -2139 V CB 33.830 -2139 V CG1 22.120 -2139 V CG2 21.050 -2139 V N 123.600 -2140 Q H 8.720 -2140 Q HA 4.940 -2140 Q HB2 1.860 -2140 Q HB3 2.290 -2140 Q HG2 2.160 -2140 Q HG3 2.530 -2140 Q CA 54.520 -2140 Q CB 29.380 -2140 Q CG 34.350 -2140 Q N 125.180 -2141 V H 9.170 -2141 V HA 4.450 -2141 V HB 1.800 -2141 V HG1 0.710 -2141 V HG2 0.810 -2141 V CA 62.250 -2141 V CB 33.320 -2141 V CG1 20.410 -2141 V CG2 23.520 -2141 V N 124.820 -2142 H H 9.470 -2142 H HA 5.090 -2142 H HB2 3.190 -2142 H HB3 3.230 -2142 H HD2 7.520 -2142 H HE1 8.020 -2142 H CD2 121.650 -2142 H CE1 137.480 -2142 H N 127.960 -2143 D H 8.820 -2143 D HA 4.730 -2143 D HB2 2.710 -2143 D HB3 2.950 -2143 D CA 52.160 -2143 D CB 38.850 -2144 V H 8.130 -2144 V HA 4.700 -2144 V HB 1.990 -2144 V HG1 0.740 -2144 V HG2 0.740 -2145 S HA 4.860 -2145 S HB2 3.650 -2145 S HB3 4.080 -2146 P HA 4.250 -2146 P HB2 1.910 -2146 P HB3 2.380 -2146 P HG2 1.950 -2146 P HG3 2.140 -2146 P HD2 3.890 -2146 P HD3 3.890 -2146 P CA 65.430 -2146 P CB 31.940 -2146 P CG 28.260 -2146 P CD 51.170 -2148 Q HA 4.750 -2148 Q HB2 1.700 -2148 Q HB3 1.920 -2148 Q HG2 2.030 -2148 Q HG3 2.150 -2148 Q CA 53.000 -2148 Q CB 29.800 -2148 Q CG 33.780 -2149 P HA 4.520 -2149 P HB2 2.020 -2149 P HB3 2.480 -2149 P HG2 2.020 -2149 P HG3 2.020 -2149 P HD2 3.370 -2149 P HD3 3.740 -2149 P CA 65.220 -2149 P CB 32.430 -2149 P CG 27.290 -2149 P CD 50.470 -2150 L HA 4.670 -2150 L HB2 1.240 -2150 L HB3 1.540 -2150 L HG 1.150 -2150 L HD1 0.390 -2150 L HD2 0.630 -2150 L CA 54.950 -2150 L CB 45.150 -2150 L CG 27.170 -2150 L CD1 23.130 -2150 L CD2 24.740 -2151 T HA 4.450 -2151 T HB 3.830 -2151 T HG2 1.110 -2151 T C 171.980 -2151 T CA 62.150 -2151 T CB 70.720 -2151 T CG2 21.240 -2152 V H 8.660 -2152 V HA 4.870 -2152 V HB 1.910 -2152 V HG1 0.810 -2152 V HG2 0.810 -2152 V C 175.440 -2152 V CA 61.470 -2152 V CB 33.030 -2152 V N 127.050 -2153 I H 8.740 -2153 I HA 4.600 -2153 I HB 1.740 -2153 I HG12 1.010 -2153 I HG13 1.240 -2153 I HG2 0.690 -2153 I HD1 0.630 -2153 I CA 58.180 -2153 I CB 41.110 -2153 I CG1 26.100 -2153 I CG2 18.270 -2153 I CD1 13.910 -2153 I N 123.960 -2154 K H 8.390 -2154 K HA 4.370 -2154 K HB2 1.290 -2154 K HB3 1.650 -2154 K HG2 0.330 -2154 K HG3 0.700 -2154 K HD2 1.400 -2154 K HD3 1.400 -2154 K HE2 2.640 -2154 K HE3 2.640 -2154 K CA 54.780 -2154 K CB 32.840 -2154 K CG 24.930 -2154 K CD 29.240 -2154 K CE 41.480 -2155 A H 8.690 -2155 A HA 5.000 -2155 A HB 0.970 -2155 A CA 48.870 -2155 A CB 20.850 -2155 A N 131.000 -2156 P HA 4.730 -2156 P HB2 1.740 -2156 P HB3 2.490 -2156 P HG2 1.960 -2156 P HG3 2.080 -2156 P HD2 3.540 -2156 P HD3 3.830 -2156 P CA 62.720 -2156 P CB 32.620 -2156 P CG 28.070 -2156 P CD 50.420 -2157 R H 9.010 -2157 R HA 3.840 -2157 R HB2 1.040 -2157 R HB3 1.350 -2157 R HG2 0.400 -2157 R HG3 0.900 -2157 R HD2 1.840 -2157 R HD3 2.340 -2157 R C 178.340 -2157 R CA 60.210 -2157 R CB 29.620 -2157 R CG 28.810 -2157 R CD 43.030 -2157 R N 125.030 -2158 V H 7.360 -2158 V HA 4.250 -2158 V HB 2.460 -2158 V HG1 0.940 -2158 V HG2 0.860 -2158 V C 176.410 -2158 V CA 62.400 -2158 V CB 31.470 -2158 V CG1 20.710 -2158 V CG2 18.100 -2158 V N 109.850 -2159 S H 7.780 -2159 S HA 4.600 -2159 S HB2 4.030 -2159 S HB3 4.030 -2159 S C 175.460 -2159 S CA 60.990 -2159 S CB 64.420 -2159 S N 116.890 -2160 T H 9.590 -2160 T HA 4.970 -2160 T HB 4.740 -2160 T HG2 1.270 -2160 T C 176.100 -2160 T CA 60.570 -2160 T CB 72.110 -2160 T CG2 21.780 -2160 T N 117.790 -2161 A H 8.280 -2161 A HA 3.660 -2161 A HB 1.540 -2161 A C 179.260 -2161 A CA 56.400 -2161 A CB 18.460 -2161 A N 123.840 -2162 Q H 8.250 -2162 Q HA 3.900 -2162 Q HB2 2.010 -2162 Q HB3 2.010 -2162 Q HG2 2.300 -2162 Q HG3 2.350 -2162 Q HE21 6.870 -2162 Q HE22 7.680 -2162 Q C 178.230 -2162 Q CA 59.390 -2162 Q CB 29.060 -2162 Q CG 35.390 -2162 Q N 115.250 -2162 Q NE2 114.360 -2163 D H 7.790 -2163 D HA 4.320 -2163 D HB2 2.850 -2163 D HB3 3.150 -2163 D C 179.160 -2163 D CA 57.680 -2163 D CB 40.680 -2163 D N 120.550 -2164 V H 8.260 -2164 V HA 3.490 -2164 V HB 2.050 -2164 V HG1 0.630 -2164 V HG2 0.840 -2164 V C 179.470 -2164 V CA 66.680 -2164 V CB 31.250 -2164 V CG1 21.550 -2164 V CG2 23.720 -2164 V N 120.300 -2165 I H 9.010 -2165 I HA 3.210 -2165 I HB 1.860 -2165 I HG12 0.550 -2165 I HG13 1.760 -2165 I HG2 0.820 -2165 I HD1 0.740 -2165 I C 177.270 -2165 I CA 67.060 -2165 I CB 38.260 -2165 I CG1 30.060 -2165 I CG2 18.060 -2165 I CD1 14.080 -2165 I N 125.060 -2166 Q H 8.260 -2166 Q HA 3.860 -2166 Q HB2 2.200 -2166 Q HB3 2.250 -2166 Q HG2 2.320 -2166 Q HG3 2.500 -2166 Q CA 60.090 -2166 Q CB 28.000 -2166 Q CG 34.000 -2166 Q N 118.290 -2167 Q H 8.120 -2167 Q HA 4.010 -2167 Q HB2 2.030 -2167 Q HB3 2.030 -2167 Q HG2 2.340 -2167 Q HG3 2.520 -2167 Q C 178.920 -2167 Q CA 59.270 -2167 Q CB 29.130 -2167 Q CG 34.190 -2167 Q N 117.670 -2168 T H 8.390 -2168 T HA 3.560 -2168 T HB 4.160 -2168 T HG2 0.950 -2168 T CA 67.950 -2168 T CB 67.510 -2168 T CG2 22.100 -2168 T N 118.210 -2169 L H 8.230 -2169 L HA 3.710 -2169 L HB2 1.330 -2169 L HB3 1.670 -2169 L HG 1.510 -2169 L HD1 0.270 -2169 L HD2 0.330 -2169 L C 179.440 -2169 L CG 27.620 -2169 L CD1 22.420 -2169 L CD2 25.100 -2169 L N 120.400 -2170 C H 7.600 -2170 C HA 4.120 -2170 C HB2 2.980 -2170 C HB3 2.980 -2170 C C 176.660 -2170 C CA 62.190 -2170 C CB 26.560 -2170 C N 115.630 -2171 K H 7.630 -2171 K HA 4.160 -2171 K HB2 1.840 -2171 K HB3 1.840 -2171 K HG2 1.460 -2171 K HG3 1.460 -2171 K HD2 1.250 -2171 K HD3 1.250 -2171 K C 177.800 -2171 K N 119.300 -2172 A H 7.960 -2172 A HA 4.390 -2172 A HB 1.270 -2172 A C 177.840 -2172 A CA 52.210 -2172 A CB 18.950 -2172 A N 121.800 -2173 K H 7.320 -2173 K HA 3.970 -2173 K HB2 1.690 -2173 K HB3 1.690 -2173 K HG2 0.930 -2173 K HG3 1.070 -2173 K HD2 1.540 -2173 K HD3 1.540 -2173 K HE2 2.880 -2173 K HE3 2.880 -2173 K CA 58.010 -2173 K CB 32.410 -2173 K CG 23.880 -2173 K CD 29.470 -2173 K CE 41.920 -2173 K N 118.290 -2174 Y H 7.950 -2174 Y HA 4.540 -2174 Y HB2 2.840 -2174 Y HB3 3.160 -2174 Y HD1 7.120 -2174 Y HD2 7.120 -2174 Y HE1 6.820 -2174 Y HE2 6.820 -2174 Y CA 58.020 -2174 Y CB 37.970 -2174 Y CD1 133.170 -2174 Y CD2 133.170 -2174 Y CE1 118.270 -2174 Y CE2 118.270 -2175 S H 7.900 -2175 S HA 4.360 -2175 S HB2 3.760 -2175 S HB3 3.760 -2175 S CA 58.470 -2175 S CB 63.590 -2176 Y HA 4.350 -2176 Y HB2 3.080 -2176 Y HB3 3.080 -2176 Y HD1 7.120 -2176 Y HD2 7.120 -2176 Y HE1 6.810 -2176 Y HE2 6.810 -2176 Y CA 60.210 -2176 Y CB 38.120 -2176 Y CD1 133.180 -2176 Y CD2 133.180 -2176 Y CE1 118.270 -2176 Y CE2 118.270 -2177 S HA 4.250 -2177 S HB2 3.780 -2177 S HB3 3.780 -2177 S CA 59.590 -2177 S CB 63.590 -2178 I HA 4.010 -2178 I HB 1.920 -2178 I HG12 1.240 -2178 I HG13 1.240 -2178 I HG2 0.840 -2178 I HD1 0.650 -2178 I CA 61.220 -2178 I CB 37.080 -2178 I CG1 27.750 -2178 I CG2 18.080 -2178 I CD1 11.340 -2179 L HA 4.190 -2179 L HB2 1.470 -2179 L HB3 1.650 -2179 L HG 1.660 -2179 L HD1 0.850 -2179 L HD2 0.860 -2179 L CA 56.530 -2179 L CB 42.200 -2179 L CG 27.010 -2179 L CD1 25.310 -2179 L CD2 23.720 -2180 S HA 4.240 -2180 S HB2 3.950 -2180 S HB3 3.950 -2180 S CA 60.090 -2180 S CB 62.990 -2181 N HA 5.010 -2181 N HB2 2.700 -2181 N HB3 2.790 -2181 N CA 51.580 -2181 N CB 39.140 -2182 P HA 4.610 -2182 P HB2 2.010 -2182 P HB3 2.220 -2182 P HG2 1.850 -2182 P HG3 1.980 -2182 P HD2 3.530 -2182 P HD3 3.670 -2182 P C 176.060 -2182 P CA 63.320 -2182 P CB 32.280 -2182 P CG 26.600 -2182 P CD 49.910 -2183 N H 8.600 -2183 N HA 5.020 -2183 N HB2 2.800 -2183 N HB3 3.110 -2183 N CA 50.610 -2183 N CB 39.210 -2183 N N 121.280 -2184 P HA 4.190 -2184 P HB2 2.020 -2184 P HG2 1.970 -2184 P HG3 2.170 -2184 P HD2 4.070 -2184 P HD3 4.150 -2184 P C 177.960 -2184 P CA 65.410 -2184 P CB 32.270 -2184 P CG 27.660 -2184 P CD 51.060 -2185 S H 7.890 -2185 S HA 4.330 -2185 S HB2 3.900 -2185 S HB3 3.900 -2185 S C 174.660 -2185 S CA 60.310 -2185 S CB 62.840 -2185 S N 110.570 -2186 D H 7.960 -2186 D HA 4.740 -2186 D HB2 2.530 -2186 D HB3 2.770 -2186 D C 175.300 -2186 D CA 54.910 -2186 D CB 40.670 -2186 D N 119.210 -2187 Y H 7.810 -2187 Y HA 5.200 -2187 Y HB2 2.940 -2187 Y HB3 2.940 -2187 Y HD1 6.990 -2187 Y HD2 6.990 -2187 Y HE1 6.680 -2187 Y HE2 6.680 -2187 Y C 174.610 -2187 Y CA 58.270 -2187 Y CB 43.340 -2187 Y CD1 133.500 -2187 Y CD2 133.500 -2187 Y CE1 118.290 -2187 Y CE2 118.290 -2187 Y N 119.320 -2188 V H 9.280 -2188 V HA 4.580 -2188 V HB 2.240 -2188 V HG1 0.700 -2188 V HG2 0.890 -2188 V C 173.900 -2188 V CA 59.260 -2188 V CB 35.700 -2188 V CG1 19.200 -2188 V CG2 22.920 -2188 V N 111.650 -2189 L H 9.310 -2189 L HA 5.130 -2189 L HB2 1.480 -2189 L HB3 1.480 -2189 L HD1 0.620 -2189 L HD2 0.660 -2189 L C 174.820 -2189 L CA 53.100 -2189 L CB 44.520 -2189 L CD1 25.030 -2189 L CD2 25.250 -2189 L N 120.840 -2190 L H 9.430 -2190 L HA 5.190 -2190 L HB2 1.400 -2190 L HB3 1.620 -2190 L HG 1.540 -2190 L HD1 0.730 -2190 L HD2 0.760 -2190 L C 176.390 -2190 L CA 53.330 -2190 L CB 45.430 -2190 L CG 27.560 -2190 L CD1 26.570 -2190 L CD2 26.070 -2190 L N 123.860 -2191 E H 9.260 -2191 E HA 5.460 -2191 E HB2 1.920 -2191 E HB3 2.310 -2191 E HG2 2.100 -2191 E HG3 2.160 -2191 E C 175.080 -2191 E CA 53.760 -2191 E CB 33.050 -2191 E CG 37.080 -2191 E N 121.930 -2192 E H 8.690 -2192 E HA 5.130 -2192 E HB2 1.580 -2192 E HB3 1.700 -2192 E HG2 1.740 -2192 E HG3 1.940 -2192 E C 175.140 -2192 E CA 54.500 -2192 E CB 33.320 -2192 E CG 37.250 -2192 E N 126.690 -2193 V H 8.270 -2193 V HA 4.280 -2193 V HB 1.610 -2193 V HG1 0.180 -2193 V HG2 0.370 -2193 V C 175.190 -2193 V CG1 19.950 -2193 V CG2 20.750 -2193 V N 124.200 -2194 V H 8.160 -2194 V HA 4.120 -2194 V HB 1.920 -2194 V HG1 0.790 -2194 V HG2 0.790 -2194 V C 175.830 -2194 V CA 61.990 -2194 V CB 32.610 -2194 V N 126.270 -2195 K H 8.450 -2195 K HA 4.290 -2195 K HB2 1.660 -2195 K HB3 1.740 -2195 K HG2 1.320 -2195 K HG3 1.320 -2195 K N 126.770 -2196 D H 8.330 -2196 D HA 4.670 -2196 D HB2 2.600 -2196 D HB3 2.690 -2196 D CA 54.200 -2196 D N 121.420 -2197 T H 8.240 -2197 T HA 4.400 -2197 T HB 4.280 -2197 T HG2 1.140 -2197 T CA 61.420 -2197 T N 114.340 -2198 T H 8.280 -2198 T HA 4.290 -2198 T N 115.430 -2199 N H 8.390 -2199 N HA 4.660 -2199 N HB2 2.790 -2199 N HB3 2.880 -2200 K H 8.220 -2202 T HA 4.450 -2202 T CA 61.320 -2203 T H 7.990 -2203 T HA 4.380 -2203 T HG2 1.130 -2203 T C 174.580 -2203 T CA 61.750 -2204 T H 8.060 -2204 T HA 4.580 -2204 T HB 4.100 -2204 T HG2 1.150 -2204 T N 117.920 -2205 P HA 4.410 -2205 P HB2 1.900 -2205 P HB3 2.250 -2205 P HG2 1.990 -2205 P HG3 1.990 -2205 P HD2 3.660 -2205 P HD3 3.800 -2205 P C 176.750 -2205 P CA 63.150 -2205 P CB 32.290 -2205 P CG 27.420 -2205 P CD 51.080 -2206 K H 8.470 -2206 K HA 4.320 -2206 K HB2 1.800 -2206 K HB3 2.010 -2206 K HG2 1.420 -2206 K HG3 1.420 -2206 K C 176.060 -2206 K N 121.820 -2207 S H 8.240 -2207 S HA 4.910 -2207 S HB2 3.620 -2207 S HB3 3.630 -2207 S CA 57.170 -2207 S CB 64.990 -2207 S N 116.020 -2208 S H 8.590 -2208 S HA 4.670 -2208 S HB2 3.770 -2208 S HB3 3.770 -2208 S C 173.400 -2208 S CA 57.400 -2208 S CB 65.100 -2208 S N 116.650 -2209 Q H 8.460 -2209 Q HA 5.590 -2209 Q HB2 1.800 -2209 Q HB3 1.970 -2209 Q HG2 2.080 -2209 Q HG3 2.370 -2209 Q CA 54.260 -2209 Q CB 32.310 -2209 Q CG 34.050 -2209 Q N 121.000 -2210 R H 8.770 -2210 R HA 4.670 -2210 R HB2 1.770 -2210 R HB3 1.970 -2210 R HG2 1.510 -2210 R HG3 1.510 -2210 R HD2 3.010 -2210 R HD3 3.350 -2210 R C 173.890 -2210 R CA 55.080 -2210 R CB 34.080 -2210 R CG 27.760 -2210 R CD 43.100 -2210 R N 122.010 -2211 V H 8.700 -2211 V HA 4.250 -2211 V HB 1.960 -2211 V HG1 0.950 -2211 V HG2 0.940 -2211 V C 176.150 -2211 V CA 62.490 -2211 V CB 32.550 -2211 V CG1 21.910 -2211 V CG2 21.420 -2211 V N 125.620 -2212 L H 8.840 -2212 L HA 4.330 -2212 L HB2 1.650 -2212 L HB3 1.650 -2212 L HG 1.840 -2212 L HD1 0.790 -2212 L HD2 1.010 -2212 L C 178.510 -2212 L CA 57.270 -2212 L CB 41.070 -2212 L CG 31.620 -2212 L CD1 26.730 -2212 L CD2 24.930 -2212 L N 130.360 -2213 L H 8.780 -2213 L HA 4.360 -2213 L HB2 1.780 -2213 L HB3 1.780 -2213 L HG 1.900 -2213 L HD1 0.940 -2213 L HD2 0.980 -2213 L C 178.360 -2213 L CA 54.970 -2213 L CB 41.340 -2213 L CG 27.740 -2213 L CD1 22.800 -2213 L CD2 25.250 -2213 L N 122.510 -2214 D H 8.280 -2214 D HA 4.230 -2214 D HB2 2.660 -2214 D HB3 2.660 -2214 D C 176.890 -2214 D N 119.910 -2215 Q H 7.910 -2215 Q HA 4.520 -2215 Q HB2 1.950 -2215 Q HB3 2.410 -2215 Q HG2 2.400 -2215 Q HG3 2.400 -2215 Q C 175.560 -2215 Q CA 54.540 -2215 Q CB 28.070 -2215 Q CG 33.990 -2215 Q N 109.480 -2216 E H 7.840 -2216 E HA 4.100 -2216 E HB2 1.990 -2216 E HB3 2.190 -2216 E C 175.740 -2217 C H 8.830 -2217 C HA 4.530 -2217 C HB2 2.720 -2217 C HB3 3.210 -2217 C C 176.140 -2217 C CA 58.460 -2217 C CB 26.940 -2217 C N 123.510 -2218 V HA 3.270 -2218 V HB 1.880 -2218 V HG1 0.530 -2218 V HG2 0.640 -2218 V C 176.330 -2218 V CA 67.480 -2218 V CB 31.110 -2218 V CG1 22.270 -2218 V CG2 22.660 -2219 F H 10.290 -2219 F HA 3.400 -2219 F HB2 2.050 -2219 F HB3 2.570 -2219 F HD1 6.220 -2219 F HD2 6.220 -2219 F HE1 7.100 -2219 F HE2 7.100 -2219 F C 178.170 -2219 F CA 61.700 -2219 F CB 39.740 -2219 F CD1 131.330 -2219 F CD2 131.330 -2219 F CE1 131.260 -2219 F CE2 131.260 -2219 F N 122.520 -2220 Q H 7.070 -2220 Q HA 3.700 -2220 Q HB2 2.000 -2220 Q HB3 2.130 -2220 Q HG2 2.380 -2220 Q HG3 2.480 -2220 Q C 178.110 -2220 Q CA 57.990 -2220 Q CB 28.120 -2220 Q CG 33.960 -2220 Q N 117.470 -2221 A H 7.710 -2221 A HA 4.030 -2221 A HB 1.730 -2221 A C 180.220 -2221 A CA 55.640 -2221 A CB 17.060 -2221 A N 122.880 -2222 Q H 8.140 -2222 Q HA 1.640 -2222 Q HB2 1.500 -2222 Q HB3 1.500 -2222 Q HG2 0.900 -2222 Q HG3 1.540 -2222 Q C 178.310 -2222 Q CG 32.990 -2222 Q N 117.140 -2223 S H 7.490 -2223 S HA 3.860 -2223 S HB2 3.400 -2223 S HB3 3.620 -2223 S CA 60.750 -2223 S CB 62.660 -2223 S N 114.230 -2224 K H 6.990 -2224 K HA 4.250 -2224 K HB2 1.690 -2224 K HB3 1.990 -2224 K HG2 1.440 -2224 K HG3 1.490 -2224 K C 177.180 -2224 K N 118.460 -2225 W H 7.290 -2225 W HA 4.590 -2225 W HB2 3.120 -2225 W HB3 3.350 -2225 W HD1 6.800 -2225 W HE1 9.830 -2225 W HE3 7.570 -2225 W HZ2 5.540 -2225 W HZ3 6.460 -2225 W HH2 6.960 -2225 W CA 56.610 -2225 W CD1 124.860 -2225 W CE3 120.320 -2225 W CZ2 114.440 -2225 W CZ3 124.330 -2225 W CH2 121.660 -2225 W N 120.540 -2225 W NE1 127.820 -2226 K H 8.750 -2226 K HA 4.460 -2226 K HB2 1.730 -2226 K HB3 1.960 -2226 K HG2 1.470 -2226 K HG3 1.560 -2226 K HD2 1.730 -2226 K HD3 1.730 -2226 K HE2 3.030 -2226 K HE3 3.030 -2226 K C 175.920 -2226 K CA 55.390 -2226 K CB 31.670 -2226 K CG 24.790 -2226 K CD 28.820 -2226 K CE 42.040 -2226 K N 123.070 -2227 G H 7.420 -2227 G HA2 3.970 -2227 G HA3 3.970 -2227 G C 172.390 -2227 G CA 44.230 -2227 G N 107.680 -2228 A H 8.120 -2228 A HA 4.380 -2228 A HB 1.280 -2228 A C 176.940 -2228 A CA 52.110 -2228 A CB 19.110 -2228 A N 124.270 -2229 G H 7.610 -2229 G HA2 4.350 -2229 G HA3 1.180 -2229 G C 172.460 -2229 G CA 43.300 -2229 G N 110.460 -2230 K H 7.490 -2230 K HA 4.550 -2230 K HB2 1.270 -2230 K HB3 1.450 -2230 K HG2 1.010 -2230 K HG3 1.010 -2230 K HD2 0.870 -2230 K HD3 0.870 -2230 K HE2 2.270 -2230 K HE3 2.390 -2230 K C 174.030 -2230 K CA 54.820 -2230 K CB 35.970 -2230 K CG 23.580 -2230 K CD 28.930 -2230 K CE 41.160 -2230 K N 115.400 -2231 F H 8.800 -2231 F HA 6.020 -2231 F HB2 3.100 -2231 F HB3 3.350 -2231 F HD1 7.450 -2231 F HD2 7.450 -2231 F HE1 7.540 -2231 F HE2 7.540 -2231 F HZ 7.150 -2231 F C 175.880 -2231 F CA 56.740 -2231 F CB 41.380 -2231 F CD1 131.920 -2231 F CD2 131.920 -2231 F CE1 132.080 -2231 F CE2 132.080 -2231 F CZ 130.480 -2231 F N 117.860 -2232 I H 9.640 -2232 I HA 4.620 -2232 I HB 1.640 -2232 I HG12 0.890 -2232 I HG13 1.340 -2232 I HG2 0.940 -2232 I HD1 0.690 -2232 I C 174.800 -2232 I CA 60.180 -2232 I CB 43.010 -2232 I CG1 28.020 -2232 I CG2 18.540 -2232 I CD1 15.020 -2232 I N 123.300 -2233 L H 8.020 -2233 L HA 4.930 -2233 L HB2 1.030 -2233 L HB3 1.810 -2233 L HD1 0.620 -2233 L HD2 0.790 -2233 L C 175.650 -2233 L CA 54.610 -2233 L CB 43.820 -2233 L CD1 27.320 -2233 L CD2 25.840 -2233 L N 128.010 -2234 K H 8.960 -2234 K HA 4.820 -2234 K HB2 1.450 -2234 K HB3 1.710 -2234 K HG2 1.400 -2234 K HG3 1.400 -2234 K HD2 1.620 -2234 K HD3 1.620 -2234 K HE2 2.820 -2234 K HE3 2.910 -2234 K C 175.140 -2234 K CA 54.150 -2234 K CB 37.230 -2234 K CG 24.730 -2234 K CD 29.090 -2234 K CE 41.760 -2234 K N 126.500 -2235 L H 8.520 -2235 L HA 4.170 -2235 L HB2 1.400 -2235 L HB3 1.460 -2235 L HG 1.510 -2235 L HD1 0.290 -2235 L HD2 0.720 -2235 L C 178.670 -2235 L CA 55.060 -2235 L CB 42.670 -2235 L CG 27.140 -2235 L CD1 23.460 -2235 L CD2 25.230 -2235 L N 123.470 -2236 K H 8.880 -2236 K HA 3.760 -2236 K HB2 1.540 -2236 K HB3 1.710 -2236 K HG2 1.160 -2236 K HG3 1.370 -2236 K HD2 1.680 -2236 K HD3 1.680 -2236 K HE2 2.900 -2236 K HE3 2.900 -2236 K C 178.540 -2236 K CG 26.850 -2236 K CD 29.710 -2236 K CE 41.900 -2236 K N 124.960 -2237 E H 8.520 -2237 E HA 4.120 -2237 E HB2 1.940 -2237 E HB3 1.940 -2237 E HG2 2.200 -2237 E HG3 2.200 -2237 E C 177.180 -2237 E CA 57.750 -2237 E CB 29.810 -2237 E CG 36.240 -2237 E N 117.050 -2238 Q H 7.740 -2238 Q HA 4.250 -2238 Q C 176.770 -2238 Q N 116.870 -2239 V H 7.540 -2239 V HA 4.040 -2239 V HB 2.110 -2239 V HG1 0.880 -2239 V HG2 0.890 -2239 V C 176.360 -2239 V CA 62.780 -2239 V CB 32.330 -2239 V CG1 21.210 -2239 V CG2 21.420 -2239 V N 118.480 -2240 Q H 8.220 -2240 Q HA 4.220 -2240 Q HB2 1.980 -2240 Q HB3 1.980 -2240 Q HG2 2.310 -2240 Q HG3 2.310 -2240 Q C 175.940 -2240 Q N 122.450 -2241 A H 8.180 -2241 A HA 4.290 -2241 A HB 1.390 -2241 A C 178.000 -2241 A CA 52.730 -2241 A CB 19.120 -2241 A N 124.370 -2242 S H 8.210 -2242 S HA 4.420 -2242 S HB2 3.850 -2242 S HB3 3.900 -2242 S C 174.680 -2242 S CA 58.300 -2242 S CB 63.700 -2242 S N 114.590 -2243 R H 8.270 -2243 R HA 4.360 -2243 R HB2 1.770 -2243 R HB3 1.890 -2243 R HG2 1.640 -2243 R HG3 1.640 -2243 R HD2 3.180 -2243 R HD3 3.180 -2243 R C 176.270 -2243 R CA 56.110 -2243 R CB 30.930 -2243 R CG 27.010 -2243 R CD 43.270 -2243 R N 122.610 -2244 E H 8.400 -2244 E HA 4.290 -2244 E HB2 1.910 -2244 E HB3 2.040 -2244 E HG2 2.240 -2244 E HG3 2.240 -2244 E CA 56.410 -2244 E CB 30.250 -2244 E CG 36.330 -2244 E N 121.290 -2245 D H 8.380 -2245 D HA 4.600 -2245 D HB2 2.590 -2245 D HB3 2.690 -2246 K H 7.760 -2246 K HA 4.140 -2246 K HB2 1.690 -2246 K HB3 1.800 -2246 K HG2 1.350 -2246 K HG3 1.350 -2246 K HD2 1.660 -2246 K HD3 1.660 -2246 K HE2 2.970 -2246 K HE3 2.970 -2246 K CG 24.690 -2246 K CD 28.900 -2246 K CE 41.970 - -S2 - -pH -6.50 diff --git a/train_model/shifts/A013_bmr6223.tab b/train_model/shifts/A013_bmr6223.tab deleted file mode 100644 index 395cc85..0000000 --- a/train_model/shifts/A013_bmr6223.tab +++ /dev/null @@ -1,831 +0,0 @@ -DATA SEQUENCE KWDQKGMDIAYEEAALGYKEGGVPIGGCLINNKDGSVLGRGHNMRFQKGSATLHGEISTLENCGRLEGKVYKDTTLYTTLSPCDMCTGAIIMYGIPRCVVGENVNFKSKGEKYLQTRGHEVVVVDDERCKKIMKQFIDERPQDWFEDIGE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -209 K C 176.810 -209 K CA 58.220 -209 K CB 29.720 -210 W N 118.010 -210 W C 175.710 -210 W CA 54.920 -210 W CB 29.720 -210 W H 7.920 -210 W HA 5.230 -211 D N 118.010 -211 D C 175.910 -211 D CA 57.320 -211 D CB 39.220 -211 D H 7.580 -211 D HA 3.930 -212 Q N 121.610 -212 Q C 177.010 -212 Q CA 58.920 -212 Q CB 27.520 -212 Q H 8.380 -212 Q HA 4.050 -213 K N 120.810 -213 K C 178.710 -213 K CA 59.020 -213 K CB 32.120 -213 K H 8.090 -213 K HA 4.030 -214 G N 104.410 -214 G C 179.410 -214 G CA 46.420 -214 G H 8.500 -214 G HA2 3.050 -215 M N 118.710 -215 M C 178.010 -215 M CA 54.620 -215 M CB 29.520 -215 M H 7.470 -215 M HA 4.720 -216 D N 120.110 -216 D C 179.810 -216 D CA 58.020 -216 D CB 39.020 -216 D H 8.320 -216 D HA 4.490 -217 I N 121.810 -217 I C 177.110 -217 I CA 65.820 -217 I H 8.090 -217 I HA 3.680 -218 A N 122.210 -218 A C 179.010 -218 A CA 56.020 -218 A CB 17.620 -218 A H 8.250 -218 A HA 3.770 -219 Y N 117.310 -219 Y C 176.010 -219 Y CA 62.620 -219 Y CB 37.220 -219 Y H 8.910 -219 Y HA 4.020 -220 E N 120.710 -220 E C 180.410 -220 E CA 59.920 -220 E CB 29.020 -220 E H 8.260 -220 E HA 3.640 -221 E N 117.910 -221 E C 177.610 -221 E CA 59.120 -221 E H 8.230 -221 E HA 3.710 -222 A N 124.510 -222 A C 178.710 -222 A CA 55.920 -222 A H 8.030 -222 A HA 3.520 -223 A N 119.110 -223 A CA 54.520 -223 A CB 16.720 -223 A H 8.430 -223 A HA 3.720 -224 L C 178.610 -224 L CA 57.320 -224 L CB 41.320 -224 L H 7.930 -224 L HA 3.950 -225 G N 106.210 -225 G C 176.310 -225 G CA 48.420 -225 G H 7.830 -225 G HA2 3.750 -225 G HA3 3.250 -226 Y N 120.310 -226 Y C 180.710 -226 Y CA 60.820 -226 Y H 8.340 -226 Y HA 3.950 -227 K N 122.410 -227 K C 178.110 -227 K CA 59.120 -227 K H 7.930 -227 K HA 3.950 -228 E N 117.110 -228 E C 176.610 -228 E CA 56.620 -228 E CB 30.720 -228 E H 7.820 -228 E HA 4.120 -229 G N 105.810 -229 G C 175.810 -229 G CA 45.120 -229 G H 7.740 -229 G HA2 4.260 -229 G HA3 3.700 -230 G N 109.710 -230 G C 172.410 -230 G CA 43.320 -230 G H 8.420 -230 G HA2 4.280 -230 G HA3 3.950 -231 V N 118.810 -231 V CA 59.420 -231 V CB 32.520 -231 V H 8.510 -231 V HA 3.970 -232 P C 178.910 -232 P CA 61.720 -232 P CB 29.720 -233 I N 123.610 -233 I C 175.010 -233 I CA 61.520 -233 I CB 42.520 -233 I H 8.100 -233 I HA 4.020 -234 G N 113.610 -234 G C 172.810 -234 G CA 43.720 -234 G H 8.500 -234 G HA2 5.140 -234 G HA3 4.320 -235 G N 107.810 -235 G C 169.810 -235 G CA 45.820 -235 G H 9.180 -235 G HA2 3.980 -235 G HA3 3.220 -236 C N 109.910 -236 C C 171.110 -236 C CA 58.420 -236 C CB 31.220 -236 C H 8.700 -236 C HA 5.100 -237 L N 126.710 -237 L C 174.810 -237 L CA 53.920 -237 L CB 45.320 -237 L H 8.420 -237 L HA 5.600 -238 I N 128.210 -238 I C 174.710 -238 I CA 59.220 -238 I CB 42.720 -238 I H 8.880 -238 I HA 5.090 -239 N N 123.210 -239 N C 175.210 -239 N CA 53.320 -239 N H 8.750 -239 N HA 4.540 -240 N N 125.310 -240 N C 177.510 -240 N CA 55.920 -240 N CB 37.620 -240 N H 8.860 -240 N HA 4.500 -241 K N 117.610 -241 K C 178.110 -241 K CA 59.220 -241 K H 8.730 -241 K HA 4.330 -242 D N 113.010 -242 D C 176.310 -242 D CA 52.620 -242 D CB 41.920 -242 D H 7.100 -242 D HA 4.840 -243 G N 111.810 -243 G C 173.410 -243 G CA 44.320 -243 G H 7.810 -243 G HA2 3.290 -243 G HA3 2.960 -244 S N 116.310 -244 S C 173.010 -244 S CA 59.120 -244 S CB 63.620 -244 S H 8.000 -244 S HA 3.930 -245 V N 123.110 -245 V C 176.710 -245 V CA 62.120 -245 V CB 31.220 -245 V H 8.570 -245 V HA 4.110 -246 L N 131.610 -246 L C 176.710 -246 L CA 56.920 -246 L CB 41.620 -246 L H 9.150 -246 L HA 4.200 -247 G N 104.410 -247 G C 170.310 -247 G CA 45.220 -247 G H 7.350 -247 G HA2 4.380 -247 G HA3 4.150 -248 R N 115.810 -248 R C 173.510 -248 R CA 54.920 -248 R CB 33.820 -248 R H 8.470 -248 R HA 5.180 -249 G N 109.010 -249 G C 172.710 -249 G CA 45.520 -249 G H 8.260 -249 G HA2 4.210 -249 G HA3 3.560 -250 H N 110.110 -250 H C 172.710 -250 H CA 54.020 -250 H CB 32.620 -250 H H 8.700 -250 H HA 5.390 -251 N N 118.010 -251 N C 175.910 -251 N CA 54.420 -251 N CB 39.520 -251 N H 7.700 -251 N HA 4.550 -252 M N 122.010 -252 M C 177.110 -252 M CA 52.720 -252 M CB 32.620 -252 M H 8.990 -252 M HA 5.610 -253 R N 124.210 -253 R C 178.810 -253 R CA 59.920 -253 R CB 30.520 -253 R H 9.050 -253 R HA 4.550 -254 F N 115.010 -254 F C 178.210 -254 F CA 62.220 -254 F CB 38.420 -254 F H 8.610 -254 F HA 3.990 -255 Q N 123.410 -255 Q C 178.210 -255 Q CA 60.320 -255 Q H 10.680 -255 Q HA 4.000 -256 K N 112.210 -256 K C 176.510 -256 K CA 54.720 -256 K CB 33.320 -256 K H 8.210 -256 K HA 4.640 -257 G N 113.210 -257 G C 175.510 -257 G CA 47.520 -257 G H 7.480 -257 G HA2 4.040 -257 G HA3 3.850 -258 S N 112.510 -258 S C 174.510 -258 S CA 56.420 -258 S CB 65.020 -258 S H 7.440 -258 S HA 4.710 -259 A N 129.310 -259 A C 178.010 -259 A CA 51.720 -259 A CB 19.920 -259 A H 8.950 -259 A HA 4.400 -260 T N 107.410 -260 T C 175.310 -260 T CA 62.420 -260 T CB 70.720 -260 T H 8.390 -260 T HA 4.540 -261 L N 122.410 -261 L C 179.310 -261 L CA 54.020 -261 L CB 39.920 -261 L H 7.970 -261 L HA 4.320 -262 H N 123.310 -262 H C 176.710 -262 H CA 55.620 -262 H CB 34.720 -262 H H 7.970 -262 H HA 4.960 -263 G N 109.510 -263 G C 177.510 -263 G CA 49.120 -263 G H 9.970 -263 G HA2 3.800 -263 G HA3 3.240 -264 E N 124.010 -264 E C 177.410 -264 E CA 61.520 -264 E H 11.960 -264 E HA 3.850 -265 I N 117.210 -265 I C 177.510 -265 I CA 61.520 -265 I CB 36.220 -265 I H 6.180 -265 I HA 3.720 -266 S N 113.310 -266 S C 176.910 -266 S CA 60.020 -266 S CB 64.520 -266 S H 9.070 -266 S HA 3.900 -267 T N 115.210 -267 T C 175.610 -267 T CA 68.520 -267 T CB 67.320 -267 T H 8.090 -267 T HA 4.340 -268 L N 119.410 -268 L C 179.910 -268 L CA 58.320 -268 L H 7.420 -268 L HA 3.950 -269 E N 123.210 -269 E C 180.710 -269 E CA 58.220 -269 E CB 28.520 -269 E H 9.130 -269 E HA 4.200 -270 N N 119.310 -270 N C 177.110 -270 N CA 55.020 -270 N CB 37.820 -270 N H 8.620 -270 N HA 4.500 -271 C N 117.410 -271 C C 176.110 -271 C CA 60.920 -271 C CB 27.520 -271 C H 7.620 -271 C HA 4.490 -272 G N 103.810 -272 G C 175.710 -272 G CA 44.020 -272 G H 7.040 -272 G HA2 4.200 -272 G HA3 4.120 -273 R N 115.810 -273 R C 176.710 -273 R CA 57.720 -273 R CB 30.320 -273 R H 8.130 -273 R HA 3.790 -274 L N 126.010 -274 L C 176.110 -274 L CA 53.320 -274 L CB 44.920 -274 L H 8.440 -274 L HA 4.570 -275 E N 120.110 -275 E C 177.510 -275 E CA 57.320 -275 E CB 30.120 -275 E H 8.200 -275 E HA 4.240 -276 G N 112.210 -276 G C 177.910 -276 G CA 48.020 -276 G H 9.260 -276 G HA2 4.090 -276 G HA3 3.840 -277 K N 118.210 -277 K C 179.110 -277 K CA 58.320 -277 K CB 31.320 -277 K H 8.560 -277 K HA 4.200 -278 V N 121.510 -278 V C 178.410 -278 V CA 65.820 -278 V CB 31.020 -278 V H 8.080 -278 V HA 3.460 -279 Y N 112.210 -279 Y C 177.810 -279 Y CA 60.720 -279 Y CB 39.920 -279 Y H 6.780 -279 Y HA 3.840 -280 K N 110.210 -280 K C 175.710 -280 K CA 56.020 -280 K CB 30.520 -280 K H 7.210 -280 K HA 4.390 -281 D N 117.510 -281 D CA 53.520 -281 D CB 40.920 -281 D H 7.240 -281 D HA 5.390 -282 T C 174.410 -282 T CA 60.520 -282 T CB 73.620 -282 T H 6.690 -282 T HA 5.370 -283 T N 111.910 -283 T C 173.110 -283 T CA 62.120 -283 T CB 73.020 -283 T H 8.530 -283 T HA 4.880 -284 L N 126.310 -284 L C 173.510 -284 L CA 54.020 -284 L CB 43.020 -284 L H 8.040 -284 L HA 5.180 -285 Y N 127.410 -285 Y C 174.610 -285 Y CA 56.920 -285 Y CB 39.620 -285 Y H 9.480 -285 Y HA 5.210 -286 T N 115.810 -286 T C 174.310 -286 T CA 57.120 -286 T CB 70.120 -286 T H 9.090 -286 T HA 5.800 -287 T N 119.210 -287 T C 173.410 -287 T CA 65.720 -287 T CB 68.020 -287 T H 8.990 -287 T HA 4.130 -288 L N 122.110 -288 L C 173.510 -288 L CA 53.020 -288 L H 7.400 -288 L HA 5.240 -289 S N 118.110 -289 S CA 57.020 -289 S CB 65.020 -289 S H 7.030 -289 S HA 4.150 -290 P C 179.910 -290 P CA 62.620 -290 P CB 32.220 -291 C N 119.410 -291 C C 176.110 -291 C CA 58.720 -291 C CB 28.420 -291 C H 8.140 -291 C HA 4.700 -292 D N 117.910 -292 D C 177.710 -292 D CA 59.720 -292 D CB 43.020 -292 D H 9.220 -292 D HA 4.210 -293 M N 124.210 -293 M C 175.210 -293 M CA 60.220 -293 M CB 34.220 -293 M H 8.600 -293 M HA 3.860 -294 C N 126.510 -294 C C 178.110 -294 C CA 64.720 -294 C H 8.100 -294 C HA 3.760 -295 T N 115.910 -295 T H 8.570 -295 T HA 4.150 -296 G C 174.710 -296 G CA 47.820 -296 G H 7.210 -296 G HA2 3.980 -296 G HA3 3.430 -297 A N 124.310 -297 A C 177.410 -297 A CA 55.820 -297 A CB 18.320 -297 A H 7.700 -297 A HA 3.910 -298 I N 117.410 -298 I C 177.410 -298 I CA 65.520 -298 I CB 38.420 -298 I H 7.420 -298 I HA 3.430 -299 I N 116.910 -299 I C 179.710 -299 I CA 64.020 -299 I CB 38.320 -299 I H 7.620 -299 I HA 3.640 -300 M N 123.210 -300 M C 178.110 -300 M CA 60.720 -300 M CB 32.020 -300 M H 8.900 -300 M HA 3.900 -301 Y N 112.510 -301 Y C 176.610 -301 Y CA 61.020 -301 Y H 7.570 -301 Y HA 4.230 -302 G N 111.010 -302 G C 174.310 -302 G CA 47.020 -302 G H 8.000 -302 G HA2 4.200 -302 G HA3 3.780 -303 I N 124.610 -303 I H 7.670 -303 I HA 4.390 -304 P C 175.910 -304 P CA 65.320 -304 P CB 33.420 -305 R N 118.610 -305 R C 172.510 -305 R CA 54.720 -305 R CB 33.320 -305 R H 7.070 -305 R HA 5.350 -306 C N 125.510 -306 C C 172.310 -306 C CA 56.320 -306 C CB 28.920 -306 C H 9.090 -306 C HA 5.430 -307 V N 130.410 -307 V C 173.410 -307 V CA 56.320 -307 V CB 31.820 -307 V H 8.690 -307 V HA 4.730 -308 V N 127.210 -308 V C 177.310 -308 V CA 60.420 -308 V CB 34.920 -308 V H 9.410 -308 V HA 4.800 -309 G N 115.110 -309 G C 173.110 -309 G CA 49.120 -309 G H 9.950 -309 G HA2 4.360 -309 G HA3 3.890 -310 E N 114.110 -310 E C 173.010 -310 E CA 55.320 -310 E H 7.380 -310 E HA 4.850 -311 N N 118.810 -311 N C 175.110 -311 N CA 50.720 -311 N CB 39.520 -311 N H 8.430 -311 N HA 5.280 -312 V N 121.110 -312 V C 179.210 -312 V CA 64.520 -312 V CB 32.920 -312 V H 9.320 -312 V HA 3.870 -313 N N 120.110 -313 N C 174.710 -313 N CA 56.520 -313 N CB 38.220 -313 N H 10.890 -313 N HA 4.430 -314 F N 115.510 -314 F C 170.910 -314 F CA 58.420 -314 F CB 42.820 -314 F H 6.870 -314 F HA 4.570 -315 K N 121.510 -315 K C 173.710 -315 K CA 55.520 -315 K CB 34.120 -315 K H 6.730 -315 K HA 3.900 -316 S N 122.410 -316 S C 176.110 -316 S CA 56.320 -316 S CB 67.520 -316 S H 9.390 -316 S HA 4.600 -317 K N 122.910 -317 K C 177.810 -317 K CA 58.820 -317 K CB 31.820 -317 K H 9.460 -317 K HA 4.130 -318 G N 109.310 -318 G C 174.810 -318 G CA 47.220 -318 G H 9.020 -318 G HA2 4.240 -318 G HA3 4.060 -319 E N 119.610 -319 E C 178.410 -319 E CA 61.820 -319 E CB 29.720 -319 E H 7.050 -319 E HA 3.690 -320 K N 115.510 -320 K C 178.910 -320 K CA 57.820 -320 K CB 32.320 -320 K H 7.740 -320 K HA 4.340 -321 Y N 123.110 -321 Y C 178.010 -321 Y CA 60.820 -321 Y CB 38.720 -321 Y H 8.100 -321 Y HA 4.540 -322 L N 117.510 -322 L C 178.610 -322 L CA 58.820 -322 L CB 42.120 -322 L H 8.840 -322 L HA 3.430 -323 Q N 116.910 -323 Q C 180.810 -323 Q CA 58.920 -323 Q CB 28.520 -323 Q H 6.950 -323 Q HA 4.510 -324 T N 119.210 -324 T C 176.110 -324 T CA 66.120 -324 T CB 68.820 -324 T H 8.720 -324 T HA 4.070 -325 R N 118.010 -325 R C 175.610 -325 R CA 54.220 -325 R CB 27.420 -325 R H 7.770 -325 R HA 4.320 -326 G N 107.010 -326 G C 173.910 -326 G CA 45.720 -326 G H 7.780 -326 G HA2 4.180 -326 G HA3 3.740 -327 H N 120.910 -327 H C 173.810 -327 H CA 55.420 -327 H CB 29.920 -327 H H 8.430 -327 H HA 4.370 -328 E N 123.510 -328 E C 174.410 -328 E CA 55.420 -328 E CB 30.920 -328 E H 8.500 -328 E HA 4.540 -329 V N 127.010 -329 V C 175.310 -329 V CA 60.720 -329 V CB 33.720 -329 V H 8.570 -329 V HA 5.070 -330 V N 130.110 -330 V C 173.710 -330 V CA 60.920 -330 V CB 34.520 -330 V H 8.710 -330 V HA 4.290 -331 V N 127.810 -331 V C 177.510 -331 V CA 61.120 -331 V CB 31.720 -331 V H 8.940 -331 V HA 4.760 -332 V N 123.210 -332 V C 176.210 -332 V CA 63.220 -332 V CB 31.920 -332 V H 8.940 -332 V HA 4.140 -333 D N 122.610 -333 D C 174.210 -333 D CA 55.420 -333 D CB 39.220 -333 D H 7.510 -333 D HA 4.520 -334 D N 119.810 -334 D C 177.210 -334 D CA 54.420 -334 D CB 43.320 -334 D H 9.030 -334 D HA 4.510 -335 E N 128.510 -335 E C 178.110 -335 E CA 59.020 -335 E CB 29.420 -335 E H 9.150 -335 E HA 3.800 -336 R N 117.510 -336 R C 180.910 -336 R CA 58.220 -336 R CB 29.320 -336 R H 8.070 -336 R HA 3.840 -337 C N 118.110 -337 C C 174.610 -337 C CA 62.520 -337 C CB 27.120 -337 C H 7.430 -337 C HA 4.240 -338 K N 116.610 -338 K C 178.710 -338 K CA 59.520 -338 K CB 31.620 -338 K H 7.420 -338 K HA 3.700 -339 K N 115.710 -339 K C 178.910 -339 K CA 59.520 -339 K CB 32.820 -339 K H 7.750 -339 K HA 3.960 -340 I N 119.910 -340 I CA 64.620 -340 I CB 38.220 -340 I H 7.480 -340 I HA 4.040 -341 M C 178.010 -341 M CA 55.720 -341 M CB 32.220 -341 M H 7.600 -341 M HA 4.550 -342 K N 119.510 -342 K C 177.610 -342 K CA 59.120 -342 K CB 32.120 -342 K H 7.720 -342 K HA 3.740 -343 Q N 116.310 -343 Q C 175.410 -343 Q CA 59.020 -343 Q CB 27.720 -343 Q H 7.590 -343 Q HA 4.050 -344 F N 118.810 -344 F C 179.910 -344 F CA 62.020 -344 F CB 40.320 -344 F H 7.510 -344 F HA 4.700 -345 I N 119.610 -345 I C 177.510 -345 I CA 66.120 -345 I CB 37.820 -345 I H 8.160 -345 I HA 3.080 -346 D N 116.510 -346 D C 178.510 -346 D CA 56.820 -346 D CB 40.320 -346 D H 8.300 -346 D HA 4.360 -347 E N 116.610 -347 E C 177.410 -347 E CA 57.720 -347 E CB 30.420 -347 E H 7.780 -347 E HA 4.270 -348 R N 120.510 -348 R CA 53.820 -348 R CB 30.820 -348 R H 8.480 -348 R HA 4.580 -349 P C 178.110 -349 P CA 65.920 -350 Q N 113.010 -350 Q CA 59.020 -350 Q CB 27.220 -350 Q H 8.240 -350 Q HA 4.240 -351 D H 7.290 -351 D HA 4.670 -352 W H 7.550 -352 W HA 5.100 -353 F H 8.410 -353 F HA 4.000 -354 E H 7.740 -354 E HA 4.420 -355 D H 7.520 -355 D HA 4.010 -356 I H 6.770 -356 I HA 4.640 -357 G H 7.680 -357 G HA2 4.290 -357 G HA3 3.900 -358 E H 8.530 -358 E HA 4.290 - -S2 - -pH -7.00 diff --git a/train_model/shifts/A014_bmr15757.tab b/train_model/shifts/A014_bmr15757.tab deleted file mode 100644 index a5a9d69..0000000 --- a/train_model/shifts/A014_bmr15757.tab +++ /dev/null @@ -1,1540 +0,0 @@ -DATA SEQUENCE MRPPQFTRAQWFAIQHISLNPPRCTIAMRAINNYRWRCKNQNTFLRTTFANVVNVCGNQSIRCPHNRTLNNCHRSRFRVPLLHCDLINPGAQNISNCRYADRPGRRFYVVACDNRDPRDSPRYPVVPVHLDTTI - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -0 M HA 4.180 -0 M HB2 2.200 -0 M HB3 2.200 -0 M HG2 2.600 -0 M HG3 2.600 -0 M CA 55.140 -0 M CB 32.940 -0 M CG 30.840 -1 R H 8.540 -1 R HA 3.900 -1 R HB2 1.550 -1 R HB3 1.250 -1 R HD2 3.050 -1 R HD3 3.050 -1 R HE 7.440 -1 R HG2 1.520 -1 R HG3 0.890 -1 R CA 53.740 -1 R CB 30.740 -1 R CD 43.140 -1 R CG 26.140 -1 R N 125.390 -1 R NE 83.100 -2 P HA 4.560 -2 P HB2 2.210 -2 P HB3 2.010 -2 P HD2 3.500 -2 P HD3 3.150 -2 P HG2 1.960 -2 P HG3 1.440 -2 P CA 61.740 -2 P CB 32.240 -2 P CD 49.240 -2 P CG 26.140 -3 P HA 4.210 -3 P HB2 2.200 -3 P HB3 1.770 -3 P HD2 3.780 -3 P HD3 3.690 -3 P HG2 1.970 -3 P HG3 1.930 -3 P C 177.170 -3 P CA 63.740 -3 P CB 31.640 -3 P CD 50.740 -3 P CG 27.340 -4 Q H 8.910 -4 Q HA 4.110 -4 Q HB2 1.790 -4 Q HB3 1.710 -4 Q HE21 7.290 -4 Q HE22 6.890 -4 Q HG2 1.830 -4 Q HG3 1.190 -4 Q C 175.070 -4 Q CA 56.540 -4 Q CB 27.440 -4 Q CG 32.240 -4 Q N 117.690 -4 Q NE2 112.500 -5 F H 7.620 -5 F HA 5.430 -5 F HB2 3.500 -5 F HB3 2.550 -5 F HD1 6.890 -5 F HD2 6.890 -5 F HE1 6.490 -5 F HE2 6.490 -5 F C 176.770 -5 F CA 55.640 -5 F CB 41.640 -5 F N 119.990 -6 T H 8.840 -6 T HA 4.530 -6 T HB 5.000 -6 T HG2 1.160 -6 T C 179.870 -6 T CA 60.940 -6 T CB 69.340 -6 T CG2 22.440 -6 T N 112.890 -7 R H 8.930 -7 R HA 4.180 -7 R HB2 2.060 -7 R HB3 1.880 -7 R HD2 3.430 -7 R HD3 3.340 -7 R HG2 1.820 -7 R HG3 1.590 -7 R C 180.170 -7 R CA 61.540 -7 R CB 30.540 -7 R CD 44.140 -7 R CG 28.240 -7 R N 120.490 -8 A H 10.290 -8 A HA 4.940 -8 A HB 1.680 -8 A C 180.870 -8 A CA 55.140 -8 A CB 18.840 -8 A N 125.590 -9 Q H 8.330 -9 Q HA 4.130 -9 Q HB2 2.570 -9 Q HB3 1.980 -9 Q HE21 7.520 -9 Q HE22 6.740 -9 Q HG2 2.680 -9 Q HG3 2.520 -9 Q C 175.470 -9 Q CA 58.540 -9 Q CB 28.640 -9 Q CG 34.740 -9 Q N 118.290 -9 Q NE2 110.000 -10 W H 8.850 -10 W HA 4.700 -10 W HB2 3.450 -10 W HB3 3.230 -10 W HD1 7.420 -10 W HE1 10.020 -10 W HE3 7.290 -10 W HH2 7.040 -10 W HZ2 7.480 -10 W HZ3 6.690 -10 W C 177.470 -10 W CA 58.340 -10 W CB 31.340 -10 W N 120.790 -10 W NE1 130.400 -11 F H 8.700 -11 F HA 4.080 -11 F HB2 3.690 -11 F HB3 3.080 -11 F HD1 7.080 -11 F HD2 7.080 -11 F HE1 6.860 -11 F HE2 6.860 -11 F HZ 6.680 -11 F C 176.870 -11 F CA 61.940 -11 F CB 38.840 -11 F N 120.690 -12 A H 8.330 -12 A HA 3.870 -12 A HB 1.640 -12 A C 179.570 -12 A CA 55.440 -12 A CB 17.940 -12 A N 122.190 -13 I H 7.810 -13 I HA 3.550 -13 I HB 1.470 -13 I HD1 0.290 -13 I HG12 1.510 -13 I HG13 0.950 -13 I HG2 0.610 -13 I C 177.770 -13 I CA 64.740 -13 I CB 38.340 -13 I CD1 13.240 -13 I CG1 29.940 -13 I CG2 16.740 -13 I N 118.090 -14 Q H 7.340 -14 Q HA 3.430 -14 Q HB2 0.860 -14 Q HB3 0.740 -14 Q HE21 6.700 -14 Q HE22 5.750 -14 Q HG2 1.210 -14 Q HG3 0.940 -14 Q C 176.170 -14 Q CA 57.440 -14 Q CB 29.740 -14 Q CG 34.340 -14 Q N 111.390 -14 Q NE2 111.800 -15 H H 7.880 -15 H HA 5.190 -15 H HB2 2.690 -15 H HB3 1.780 -15 H HD2 6.560 -15 H HE1 8.930 -15 H C 174.070 -15 H CA 54.340 -15 H CB 30.240 -15 H N 105.690 -16 I H 8.420 -16 I HA 4.940 -16 I HB 2.310 -16 I HD1 0.990 -16 I HG12 1.470 -16 I HG13 1.080 -16 I HG2 0.980 -16 I C 175.570 -16 I CA 60.040 -16 I CB 37.740 -16 I CD1 13.340 -16 I CG1 27.140 -16 I CG2 17.640 -16 I N 121.790 -17 S H 7.890 -17 S HA 4.380 -17 S HB2 3.700 -17 S HB3 3.120 -17 S C 173.170 -17 S CA 57.840 -17 S CB 63.940 -17 S N 120.590 -18 L H 8.660 -18 L HA 3.900 -18 L HB2 1.590 -18 L HB3 1.540 -18 L HD1 0.790 -18 L HD2 0.650 -18 L HG 1.570 -18 L C 177.370 -18 L CA 58.640 -18 L CB 42.840 -18 L CD1 24.540 -18 L CD2 23.640 -18 L CG 26.840 -18 L N 128.090 -19 N H 8.450 -19 N HA 5.060 -19 N HB2 2.570 -19 N HB3 2.430 -19 N HD21 7.690 -19 N HD22 6.860 -19 N CA 51.040 -19 N CB 39.840 -19 N N 115.490 -19 N ND2 115.400 -20 P HA 4.420 -20 P HB2 2.290 -20 P HB3 1.880 -20 P HD2 3.860 -20 P HD3 3.660 -20 P HG2 2.020 -20 P CA 63.140 -20 P CB 32.140 -20 P CD 50.840 -20 P CG 27.440 -21 P HA 4.570 -21 P HB2 2.280 -21 P HB3 1.610 -21 P HD2 3.020 -21 P HD3 2.420 -21 P HG2 1.750 -21 P HG3 1.480 -21 P C 173.070 -21 P CA 61.440 -21 P CB 31.640 -21 P CD 50.440 -21 P CG 28.040 -22 R H 7.810 -22 R HA 4.190 -22 R HB2 2.000 -22 R HB3 1.990 -22 R HD2 3.320 -22 R HD3 3.290 -22 R HE 7.340 -22 R HG2 1.810 -22 R HG3 1.720 -22 R C 178.470 -22 R CA 56.140 -22 R CB 30.040 -22 R CD 43.340 -22 R CG 27.240 -22 R N 111.790 -22 R NE 84.900 -23 C H 11.130 -23 C HA 3.920 -23 C HB2 3.100 -23 C HB3 2.240 -23 C C 176.070 -23 C CA 62.740 -23 C CB 42.540 -23 C N 123.390 -24 T H 9.940 -24 T HA 3.940 -24 T HB 4.100 -24 T HG2 1.470 -24 T C 174.870 -24 T CA 67.640 -24 T CB 69.740 -24 T CG2 23.640 -24 T N 117.390 -25 I H 7.340 -25 I HA 3.870 -25 I HB 1.940 -25 I HD1 0.880 -25 I HG12 1.510 -25 I HG13 1.210 -25 I HG2 0.880 -25 I C 178.770 -25 I CA 63.240 -25 I CB 37.940 -25 I CD1 11.740 -25 I CG1 27.640 -25 I CG2 17.340 -25 I N 118.590 -26 A H 8.850 -26 A HA 3.690 -26 A HB 0.880 -26 A C 179.870 -26 A CA 54.840 -26 A CB 18.740 -26 A N 124.490 -27 M H 8.460 -27 M HA 4.480 -27 M HB2 2.130 -27 M HB3 0.290 -27 M HE 1.520 -27 M HG2 1.550 -27 M HG3 1.520 -27 M C 178.270 -27 M CA 53.940 -27 M CB 29.840 -27 M CG 29.840 -27 M N 109.390 -28 R H 7.500 -28 R HA 4.180 -28 R HB2 1.950 -28 R HB3 1.910 -28 R HD2 3.310 -28 R HD3 3.270 -28 R HE 7.290 -28 R HG2 1.970 -28 R HG3 1.820 -28 R C 177.770 -28 R CA 59.540 -28 R CB 29.340 -28 R CD 43.440 -28 R CG 27.340 -28 R N 120.890 -28 R NE 84.500 -29 A H 7.300 -29 A HA 4.120 -29 A HB 1.500 -29 A C 178.670 -29 A CA 54.540 -29 A CB 18.540 -29 A N 117.390 -30 I H 6.770 -30 I HA 3.930 -30 I HB 1.720 -30 I HD1 0.800 -30 I HG12 1.500 -30 I HG13 0.840 -30 I HG2 0.780 -30 I C 178.270 -30 I CA 63.340 -30 I CB 39.540 -30 I CD1 14.740 -30 I CG1 29.540 -30 I CG2 17.840 -30 I N 113.690 -31 N H 8.460 -31 N HA 4.530 -31 N HB2 2.890 -31 N HB3 2.600 -31 N HD21 8.990 -31 N HD22 7.690 -31 N C 176.670 -31 N CA 55.040 -31 N CB 37.740 -31 N N 117.390 -31 N ND2 115.200 -32 N H 8.000 -32 N HA 4.430 -32 N HB2 2.560 -32 N HB3 2.350 -32 N HD21 6.930 -32 N HD22 6.710 -32 N C 176.270 -32 N CA 55.240 -32 N CB 38.540 -32 N N 117.290 -32 N ND2 111.300 -33 Y H 7.540 -33 Y HA 4.690 -33 Y HB2 3.530 -33 Y HB3 3.050 -33 Y HD1 7.210 -33 Y HD2 7.210 -33 Y HE1 6.890 -33 Y HE2 6.890 -33 Y C 175.170 -33 Y CA 58.440 -33 Y CB 39.340 -33 Y N 115.090 -34 R H 7.820 -34 R HA 4.660 -34 R HB2 2.390 -34 R HB3 1.830 -34 R HD2 3.560 -34 R HD3 3.530 -34 R HE 7.460 -34 R HG2 1.900 -34 R HG3 1.820 -34 R C 174.770 -34 R CA 55.240 -34 R CB 34.740 -34 R CD 43.740 -34 R CG 27.840 -34 R N 118.690 -34 R NE 83.300 -35 W H 8.300 -35 W HA 4.750 -35 W HB2 3.440 -35 W HB3 3.380 -35 W HD1 7.340 -35 W HE1 10.140 -35 W HE3 7.750 -35 W HH2 7.260 -35 W HZ2 7.530 -35 W HZ3 7.200 -35 W C 176.070 -35 W CA 58.040 -35 W CB 29.440 -35 W N 117.190 -35 W NE1 129.800 -36 R H 7.690 -36 R HA 4.530 -36 R HB2 1.740 -36 R HB3 1.650 -36 R HD2 3.140 -36 R HD3 3.080 -36 R HE 7.080 -36 R HG2 1.440 -36 R HG3 1.370 -36 R C 175.770 -36 R CA 53.740 -36 R CB 33.240 -36 R CD 43.140 -36 R CG 26.740 -36 R N 116.290 -36 R NE 84.800 -37 C H 9.110 -37 C HA 3.760 -37 C HB2 2.770 -37 C HB3 2.100 -37 C C 174.170 -37 C CA 55.140 -37 C CB 42.340 -37 C N 120.990 -38 K H 8.910 -38 K HA 4.270 -38 K HB2 1.840 -38 K HB3 1.750 -38 K HD2 1.650 -38 K HD3 1.650 -38 K HE2 3.020 -38 K HE3 3.020 -38 K HG2 1.480 -38 K HG3 1.430 -38 K C 178.470 -38 K CA 56.840 -38 K CB 33.440 -38 K CD 29.040 -38 K CE 42.240 -38 K CG 24.940 -38 K N 124.490 -39 N H 9.480 -39 N HA 4.440 -39 N HB2 3.010 -39 N HB3 2.970 -39 N HD21 7.780 -39 N HD22 7.090 -39 N C 174.270 -39 N CA 57.340 -39 N CB 38.340 -39 N N 128.090 -39 N ND2 113.800 -40 Q H 7.840 -40 Q HA 5.390 -40 Q HB2 2.350 -40 Q HB3 2.050 -40 Q HE21 7.540 -40 Q HE22 6.890 -40 Q HG2 2.630 -40 Q HG3 2.440 -40 Q C 174.570 -40 Q CA 54.140 -40 Q CB 32.540 -40 Q CG 32.540 -40 Q N 112.490 -40 Q NE2 112.700 -41 N H 8.020 -41 N HA 4.850 -41 N HB2 2.080 -41 N HB3 2.330 -41 N C 173.070 -41 N CA 54.340 -41 N CB 44.240 -41 N N 112.990 -42 T H 8.010 -42 T HA 4.890 -42 T HB 3.770 -42 T HG2 1.030 -42 T C 172.270 -42 T CA 62.140 -42 T CB 70.540 -42 T CG2 23.740 -42 T N 121.090 -43 F H 9.500 -43 F HA 4.380 -43 F HB2 2.980 -43 F HB3 2.580 -43 F HD1 6.810 -43 F HD2 6.810 -43 F HE1 7.050 -43 F HE2 7.050 -43 F HZ 7.130 -43 F C 176.170 -43 F CA 57.240 -43 F CB 40.440 -43 F N 126.290 -44 L H 9.380 -44 L HA 4.220 -44 L HB2 1.990 -44 L HB3 0.810 -44 L HD1 0.430 -44 L HD2 0.080 -44 L HG 1.520 -44 L C 176.070 -44 L CA 54.140 -44 L CB 42.640 -44 L CD1 21.840 -44 L CD2 23.740 -44 L CG 26.240 -44 L N 123.690 -45 R H 8.640 -45 R HA 5.150 -45 R HB2 2.040 -45 R HB3 1.740 -45 R HD2 3.140 -45 R HD3 2.940 -45 R HE 7.050 -45 R HG2 1.960 -45 R HG3 1.440 -45 R C 174.170 -45 R CA 54.140 -45 R CB 26.940 -45 R CD 44.240 -45 R CG 25.040 -45 R N 125.990 -45 R NE 83.200 -46 T H 7.350 -46 T HA 4.620 -46 T HB 4.090 -46 T HG2 0.950 -46 T C 171.370 -46 T CA 58.640 -46 T CB 68.940 -46 T CG2 17.840 -46 T N 116.890 -47 T H 8.060 -47 T HA 4.790 -47 T HB 4.690 -47 T HG2 1.330 -47 T C 174.970 -47 T CA 59.040 -47 T CB 71.540 -47 T CG2 22.140 -47 T N 108.390 -48 F H 9.430 -48 F HA 3.970 -48 F HB2 3.300 -48 F HB3 3.130 -48 F HD1 7.000 -48 F HD2 7.000 -48 F HE1 7.260 -48 F HE2 7.260 -48 F HZ 7.120 -48 F C 176.770 -48 F CA 62.940 -48 F CB 39.140 -48 F N 123.490 -49 A H 8.730 -49 A HA 3.630 -49 A HB 1.520 -49 A C 179.770 -49 A CA 55.340 -49 A CB 18.240 -49 A N 118.390 -50 N H 7.750 -50 N HA 4.470 -50 N HB2 3.140 -50 N HB3 2.970 -50 N HD21 7.210 -50 N HD22 7.090 -50 N C 177.670 -50 N CA 56.240 -50 N CB 38.140 -50 N N 116.690 -50 N ND2 112.000 -51 V H 7.650 -51 V HA 4.100 -51 V HB 1.850 -51 V HG1 0.810 -51 V HG2 1.000 -51 V C 178.270 -51 V CA 65.240 -51 V CB 31.040 -51 V CG1 24.140 -51 V CG2 21.840 -51 V N 121.590 -52 V H 8.110 -52 V HA 2.850 -52 V HB 1.710 -52 V HG1 0.790 -52 V HG2 0.110 -52 V C 178.870 -52 V CA 67.340 -52 V CB 30.640 -52 V CG1 21.640 -52 V CG2 23.740 -52 V N 119.390 -53 N H 7.470 -53 N HA 4.330 -53 N HB2 3.040 -53 N HB3 2.930 -53 N HD21 7.680 -53 N HD22 6.930 -53 N C 178.770 -53 N CA 56.540 -53 N CB 38.040 -53 N N 117.390 -53 N ND2 113.100 -54 V H 7.490 -54 V HA 3.550 -54 V HB 2.490 -54 V HG1 0.560 -54 V HG2 1.110 -54 V C 177.670 -54 V CA 66.540 -54 V CB 30.740 -54 V CG1 21.740 -54 V CG2 24.140 -54 V N 124.090 -55 C H 7.660 -55 C HA 3.350 -55 C HB2 3.200 -55 C HB3 2.410 -55 C C 174.170 -55 C CA 55.340 -55 C CB 38.740 -55 C N 115.190 -56 G H 7.290 -56 G HA2 4.070 -56 G HA3 3.680 -56 G C 174.970 -56 G CA 44.840 -56 G N 103.790 -57 N H 7.750 -57 N HA 4.770 -57 N HB2 3.290 -57 N HB3 3.110 -57 N HD21 7.480 -57 N HD22 6.850 -57 N C 175.670 -57 N CA 51.840 -57 N CB 37.940 -57 N N 120.390 -57 N ND2 109.900 -58 Q H 8.380 -58 Q HA 4.140 -58 Q HB2 2.100 -58 Q HB3 1.960 -58 Q HE21 7.690 -58 Q HE22 6.910 -58 Q HG2 2.430 -58 Q HG3 2.410 -58 Q C 175.470 -58 Q CA 57.340 -58 Q CB 28.940 -58 Q CG 33.540 -58 Q N 120.190 -58 Q NE2 113.800 -59 S H 8.500 -59 S HA 4.210 -59 S HB2 3.880 -59 S HB3 3.840 -59 S C 174.070 -59 S CA 58.640 -59 S CB 63.940 -59 S N 121.590 -60 I H 8.560 -60 I HA 4.500 -60 I HB 1.810 -60 I HD1 0.660 -60 I HG12 0.800 -60 I HG13 0.500 -60 I HG2 0.770 -60 I C 174.670 -60 I CA 58.940 -60 I CB 43.140 -60 I CD1 13.940 -60 I CG1 25.540 -60 I CG2 17.640 -60 I N 117.790 -61 R H 8.000 -61 R HA 4.590 -61 R HB2 1.720 -61 R HB3 1.600 -61 R HD2 3.280 -61 R HD3 3.190 -61 R HE 7.260 -61 R HG2 1.710 -61 R HG3 1.560 -61 R C 177.870 -61 R CA 55.740 -61 R CB 30.140 -61 R CD 43.540 -61 R CG 27.040 -61 R N 119.690 -61 R NE 84.300 -62 C H 8.360 -62 C HA 4.340 -62 C HB2 3.470 -62 C HB3 3.210 -62 C CA 52.940 -62 C CB 40.940 -62 C N 125.090 -63 P HA 4.150 -63 P HB2 2.280 -63 P HB3 1.910 -63 P HD2 3.880 -63 P HD3 3.830 -63 P HG2 1.970 -63 P C 178.070 -63 P CA 65.140 -63 P CB 31.740 -63 P CD 51.040 -63 P CG 27.340 -64 H H 10.340 -64 H HA 4.780 -64 H HB2 3.600 -64 H HB3 3.130 -64 H HD2 7.310 -64 H C 174.770 -64 H CA 56.140 -64 H CB 27.940 -64 H N 114.090 -65 N H 7.800 -65 N HA 4.700 -65 N HB2 2.850 -65 N HB3 2.800 -65 N HD21 7.860 -65 N HD22 7.010 -65 N C 174.570 -65 N CA 53.340 -65 N CB 37.840 -65 N N 117.390 -65 N ND2 113.600 -66 R H 8.570 -66 R HA 4.260 -66 R HB2 1.930 -66 R HB3 1.820 -66 R HD2 3.200 -66 R HD3 3.200 -66 R HE 7.210 -66 R HG2 1.680 -66 R HG3 1.650 -66 R C 176.470 -66 R CA 58.440 -66 R CB 29.740 -66 R CD 43.440 -66 R CG 27.240 -66 R N 120.890 -66 R NE 84.400 -67 T H 7.790 -67 T HA 4.240 -67 T HB 4.330 -67 T HG2 1.250 -67 T C 174.070 -67 T CA 63.040 -67 T CB 69.040 -67 T CG2 21.840 -67 T N 109.590 -68 L H 8.030 -68 L HA 4.600 -68 L HB2 1.850 -68 L HB3 1.760 -68 L HD1 0.820 -68 L HD2 0.900 -68 L HG 1.510 -68 L C 175.970 -68 L CA 54.140 -68 L CB 43.940 -68 L CD1 22.840 -68 L CD2 25.840 -68 L CG 26.840 -68 L N 122.990 -69 N H 8.580 -69 N HA 5.150 -69 N HB2 2.760 -69 N HB3 2.500 -69 N HD21 7.380 -69 N HD22 6.630 -69 N C 174.170 -69 N CA 51.940 -69 N CB 39.440 -69 N N 120.090 -69 N ND2 111.600 -70 N H 8.250 -70 N HA 4.940 -70 N HB2 2.810 -70 N HB3 2.750 -70 N HD21 7.870 -70 N HD22 7.010 -70 N C 175.170 -70 N CA 51.940 -70 N CB 37.140 -70 N N 116.390 -70 N ND2 113.500 -71 C H 7.540 -71 C HA 5.680 -71 C HB2 2.810 -71 C HB3 2.690 -71 C C 173.670 -71 C CA 60.440 -71 C CB 46.540 -71 C N 115.090 -72 H H 8.610 -72 H HA 4.570 -72 H HB2 3.190 -72 H HB3 2.480 -72 H HD1 11.990 -72 H HD2 7.140 -72 H HE1 8.570 -72 H C 172.170 -72 H CA 55.140 -72 H CB 33.040 -72 H N 115.990 -73 R H 9.560 -73 R HA 5.130 -73 R HB2 1.640 -73 R HB3 1.410 -73 R HD2 2.760 -73 R HD3 2.760 -73 R HE 6.500 -73 R HG2 1.840 -73 R HG3 1.270 -73 R C 176.270 -73 R CA 53.540 -73 R CB 32.640 -73 R CD 43.540 -73 R CG 26.840 -73 R N 126.190 -73 R NE 84.100 -74 S H 9.000 -74 S HA 3.900 -74 S HB2 4.220 -74 S HB3 2.500 -74 S C 172.870 -74 S CA 59.240 -74 S CB 63.440 -74 S N 124.490 -75 R H 8.510 -75 R HA 3.960 -75 R HB2 1.580 -75 R HB3 1.400 -75 R HD2 3.050 -75 R HD3 3.050 -75 R HE 7.070 -75 R HG2 1.370 -75 R HG3 1.090 -75 R C 175.770 -75 R CA 57.840 -75 R CB 30.540 -75 R CD 43.440 -75 R CG 27.640 -75 R N 121.790 -75 R NE 85.000 -76 F H 7.640 -76 F HA 5.060 -76 F HB2 3.340 -76 F HB3 2.790 -76 F HD1 7.380 -76 F HD2 7.380 -76 F HE1 7.310 -76 F HE2 7.310 -76 F C 175.670 -76 F CA 54.940 -76 F CB 42.040 -76 F N 113.390 -77 R H 8.600 -77 R HA 3.520 -77 R HB2 1.260 -77 R HB3 0.840 -77 R HD2 2.860 -77 R HD3 2.740 -77 R HE 7.330 -77 R HG2 0.630 -77 R HG3 0.150 -77 R C 176.170 -77 R CA 55.940 -77 R CB 31.140 -77 R CD 43.340 -77 R CG 27.040 -77 R N 121.590 -77 R NE 86.100 -78 V H 8.530 -78 V HA 4.950 -78 V HB 2.290 -78 V HG1 1.150 -78 V HG2 1.220 -78 V CA 57.440 -78 V CB 34.240 -78 V CG1 20.540 -78 V CG2 22.040 -78 V N 118.690 -79 P HA 5.060 -79 P HB2 2.490 -79 P HB3 2.000 -79 P HD2 3.870 -79 P HD3 3.870 -79 P HG2 2.400 -79 P HG3 2.010 -79 P C 175.070 -79 P CA 62.140 -79 P CB 31.640 -79 P CD 51.040 -79 P CG 27.740 -80 L H 8.870 -80 L HA 5.140 -80 L HB2 1.870 -80 L HB3 1.530 -80 L HD1 0.780 -80 L HD2 0.770 -80 L HG 1.680 -80 L C 174.170 -80 L CA 53.740 -80 L CB 45.840 -80 L CD1 27.840 -80 L CD2 23.940 -80 L CG 25.540 -80 L N 115.990 -81 L H 9.430 -81 L HA 4.710 -81 L HB2 1.870 -81 L HB3 1.360 -81 L HD1 1.020 -81 L HD2 0.790 -81 L HG 1.370 -81 L C 173.370 -81 L CA 54.740 -81 L CB 45.840 -81 L CD1 22.040 -81 L CD2 26.140 -81 L CG 27.740 -81 L N 123.690 -82 H H 8.270 -82 H HA 5.340 -82 H HB2 3.600 -82 H HB3 2.900 -82 H C 172.270 -82 H CA 54.640 -82 H CB 29.740 -82 H N 126.890 -83 C H 8.440 -83 C HA 5.870 -83 C HB2 2.700 -83 C HB3 2.430 -83 C C 176.670 -83 C CA 51.640 -83 C CB 40.140 -83 C N 124.190 -84 D H 8.380 -84 D HA 5.570 -84 D HB2 2.780 -84 D HB3 2.530 -84 D C 174.570 -84 D CA 54.040 -84 D CB 45.240 -84 D N 121.090 -85 L H 8.820 -85 L HA 3.330 -85 L HB2 1.510 -85 L HB3 1.920 -85 L HD1 0.500 -85 L HD2 0.790 -85 L HG 1.080 -85 L C 176.570 -85 L CA 56.040 -85 L CB 42.840 -85 L CD1 22.340 -85 L CD2 27.540 -85 L CG 27.240 -85 L N 126.990 -86 I H 8.850 -86 I HA 4.070 -86 I HB 1.570 -86 I HD1 0.710 -86 I HG12 1.450 -86 I HG13 0.990 -86 I HG2 0.890 -86 I C 175.670 -86 I CA 62.640 -86 I CB 38.840 -86 I CD1 13.940 -86 I CG1 28.240 -86 I CG2 17.340 -86 I N 126.190 -87 N H 8.500 -87 N HA 5.090 -87 N HB2 2.700 -87 N HB3 2.450 -87 N HD21 7.530 -87 N HD22 7.120 -87 N CA 51.240 -87 N CB 36.740 -87 N N 116.090 -87 N ND2 110.400 -88 P HA 4.300 -88 P HB2 2.210 -88 P HB3 1.980 -88 P HD2 3.670 -88 P HD3 3.280 -88 P HG2 1.990 -88 P HG3 1.940 -88 P C 177.070 -88 P CA 64.040 -88 P CB 31.740 -88 P CD 50.740 -88 P CG 27.340 -89 G H 8.600 -89 G HA2 3.910 -89 G HA3 3.870 -89 G C 174.270 -89 G CA 44.940 -89 G N 108.190 -90 A H 7.730 -90 A HA 4.190 -90 A HB 1.410 -90 A C 177.970 -90 A CA 53.140 -90 A CB 18.840 -90 A N 123.790 -91 Q H 8.580 -91 Q HA 4.210 -91 Q HB2 2.210 -91 Q HB3 2.000 -91 Q HE21 7.480 -91 Q HE22 6.870 -91 Q HG2 2.470 -91 Q HG3 2.410 -91 Q C 175.270 -91 Q CA 56.740 -91 Q CB 29.340 -91 Q CG 34.140 -91 Q N 120.590 -91 Q NE2 113.000 -92 N H 7.800 -92 N HA 4.910 -92 N HB2 2.890 -92 N HB3 2.800 -92 N HD21 7.630 -92 N HD22 6.950 -92 N C 176.270 -92 N CA 52.040 -92 N CB 39.940 -92 N N 116.190 -92 N ND2 114.200 -93 I H 8.540 -93 I HA 4.220 -93 I HB 1.900 -93 I HD1 0.740 -93 I HG12 1.460 -93 I HG13 1.320 -93 I HG2 0.890 -93 I C 178.170 -93 I CA 63.240 -93 I CB 38.640 -93 I CD1 14.140 -93 I CG1 27.040 -93 I CG2 18.540 -93 I N 120.390 -94 S H 8.510 -94 S HA 4.240 -94 S HB2 3.890 -94 S HB3 3.850 -94 S C 175.370 -94 S CA 60.340 -94 S CB 62.940 -94 S N 116.290 -95 N H 8.210 -95 N HA 4.890 -95 N HB2 3.020 -95 N HB3 2.760 -95 N HD21 7.650 -95 N HD22 7.010 -95 N C 175.570 -95 N CA 52.740 -95 N CB 39.440 -95 N N 117.890 -95 N ND2 112.200 -96 C H 7.590 -96 C HA 4.080 -96 C HB2 3.170 -96 C HB3 3.120 -96 C C 173.670 -96 C CA 56.040 -96 C CB 42.540 -96 C N 119.390 -97 R H 9.780 -97 R HA 4.780 -97 R HB2 1.730 -97 R HB3 1.530 -97 R HD2 3.260 -97 R HD3 3.180 -97 R HE 7.160 -97 R HG2 1.690 -97 R HG3 1.540 -97 R C 173.670 -97 R CA 55.440 -97 R CB 33.040 -97 R CD 43.140 -97 R CG 27.940 -97 R N 127.990 -97 R NE 84.300 -98 Y H 8.370 -98 Y HA 5.210 -98 Y HB2 2.620 -98 Y HB3 2.300 -98 Y HD1 6.530 -98 Y HD2 6.530 -98 Y HE1 6.690 -98 Y HE2 6.690 -98 Y HH 10.950 -98 Y C 174.770 -98 Y CA 56.540 -98 Y CB 44.740 -98 Y N 118.090 -99 A H 9.510 -99 A HA 4.770 -99 A HB 1.500 -99 A C 176.770 -99 A CA 50.940 -99 A CB 20.340 -99 A N 125.790 -100 D H 8.390 -100 D HA 5.280 -100 D HB2 2.720 -100 D HB3 2.400 -100 D C 176.470 -100 D CA 55.040 -100 D CB 43.740 -100 D N 120.890 -101 R H 9.190 -101 R HA 5.120 -101 R HB2 1.990 -101 R HB3 1.910 -101 R HD2 3.290 -101 R HD3 3.220 -101 R HE 7.580 -101 R HG2 1.790 -101 R HG3 1.650 -101 R CA 53.340 -101 R CB 31.740 -101 R CD 43.440 -101 R CG 27.140 -101 R N 122.190 -101 R NE 85.800 -102 P HA 5.150 -102 P HB2 2.500 -102 P HB3 2.180 -102 P HD2 3.950 -102 P HD3 3.470 -102 P HG2 2.130 -102 P HG3 2.110 -102 P C 176.170 -102 P CA 62.640 -102 P CB 32.840 -102 P CD 50.840 -102 P CG 27.040 -103 G H 8.080 -103 G HA2 4.390 -103 G HA3 3.910 -103 G C 172.170 -103 G CA 45.540 -103 G N 105.690 -104 R H 8.660 -104 R HA 5.130 -104 R HB2 1.660 -104 R HB3 1.580 -104 R HD2 3.120 -104 R HD3 3.120 -104 R HE 7.270 -104 R HG2 1.210 -104 R HG3 1.070 -104 R C 174.970 -104 R CA 56.440 -104 R CB 31.640 -104 R CD 43.340 -104 R CG 27.940 -104 R N 122.890 -104 R NE 84.500 -105 R H 8.150 -105 R HA 4.930 -105 R HB2 2.460 -105 R HB3 1.470 -105 R HD2 3.130 -105 R HD3 3.000 -105 R HE 7.270 -105 R HG2 1.710 -105 R HG3 1.530 -105 R C 176.970 -105 R CA 54.940 -105 R CB 37.140 -105 R CD 44.040 -105 R CG 27.940 -105 R N 121.790 -105 R NE 83.700 -106 F H 8.800 -106 F HA 4.460 -106 F HB2 2.960 -106 F HB3 2.860 -106 F HD1 7.130 -106 F HD2 7.130 -106 F HE1 7.270 -106 F HE2 7.270 -106 F C 175.770 -106 F CA 58.740 -106 F CB 39.640 -106 F N 119.290 -107 Y H 8.400 -107 Y HA 5.490 -107 Y HB2 2.940 -107 Y HB3 2.660 -107 Y HD1 6.940 -107 Y HD2 6.940 -107 Y HE1 6.780 -107 Y HE2 6.780 -107 Y CA 55.340 -107 Y CB 42.140 -107 Y N 114.690 -108 V H 8.470 -108 V HA 5.210 -108 V HB 2.020 -108 V HG1 0.840 -108 V HG2 0.750 -108 V C 175.670 -108 V CA 60.640 -108 V CB 33.640 -108 V CG1 22.640 -108 V CG2 20.840 -108 V N 118.290 -109 V H 8.970 -109 V HA 5.290 -109 V HB 1.980 -109 V HG1 1.030 -109 V HG2 0.860 -109 V C 173.970 -109 V CA 57.740 -109 V CB 35.040 -109 V CG1 22.340 -109 V CG2 19.040 -109 V N 119.890 -110 A H 8.950 -110 A HA 5.260 -110 A HB 1.470 -110 A C 177.570 -110 A CA 50.940 -110 A CB 20.340 -110 A N 125.490 -111 C H 8.470 -111 C HA 5.790 -111 C HB2 3.360 -111 C HB3 2.580 -111 C CA 54.840 -111 C CB 48.240 -111 C N 118.190 -112 D H 9.150 -112 D HA 5.130 -112 D HB2 2.740 -112 D HB3 2.470 -112 D C 174.370 -112 D CA 51.940 -112 D CB 45.440 -112 D N 121.290 -113 N H 8.950 -113 N HA 5.010 -113 N HB2 2.990 -113 N HB3 2.670 -113 N HD21 7.770 -113 N HD22 7.000 -113 N C 176.470 -113 N CA 54.040 -113 N CB 38.740 -113 N N 118.490 -113 N ND2 113.600 -114 R H 8.200 -114 R HA 4.230 -114 R HB2 2.230 -114 R HB3 2.140 -114 R HD2 3.260 -114 R HD3 2.910 -114 R HE 7.130 -114 R HG2 1.800 -114 R HG3 1.320 -114 R C 174.870 -114 R CA 56.040 -114 R CB 29.340 -114 R CD 43.240 -114 R CG 26.740 -114 R N 118.690 -114 R NE 85.100 -115 D H 9.530 -115 D HA 5.010 -115 D HB2 2.840 -115 D HB3 2.820 -115 D CA 52.240 -115 D CB 43.640 -115 D N 125.190 -116 P HA 4.340 -116 P HB2 2.450 -116 P HB3 1.930 -116 P HD2 3.870 -116 P HD3 3.750 -116 P HG2 2.140 -116 P HG3 2.070 -116 P C 177.670 -116 P CA 65.640 -116 P CB 32.140 -116 P CD 50.840 -116 P CG 27.740 -117 R H 9.240 -117 R HA 4.290 -117 R HB2 1.970 -117 R HB3 1.660 -117 R HD2 3.240 -117 R HD3 3.200 -117 R HE 7.340 -117 R HG2 1.740 -117 R HG3 1.670 -117 R C 178.470 -117 R CA 56.740 -117 R CB 30.440 -117 R CD 43.640 -117 R CG 27.340 -117 R N 113.590 -117 R NE 85.500 -118 D H 8.160 -118 D HA 4.790 -118 D HB2 3.230 -118 D HB3 3.140 -118 D C 176.570 -118 D CA 55.240 -118 D CB 42.940 -118 D N 119.590 -119 S H 8.350 -119 S HA 4.680 -119 S HB2 4.260 -119 S HB3 3.840 -119 S CA 56.340 -119 S CB 64.040 -119 S N 113.790 -120 P HA 4.170 -120 P HB2 2.250 -120 P HB3 1.960 -120 P HD2 3.920 -120 P HD3 3.830 -120 P HG2 2.000 -120 P HG3 1.980 -120 P C 176.470 -120 P CA 63.640 -120 P CB 31.740 -120 P CD 51.340 -120 P CG 27.140 -121 R H 7.700 -121 R HA 3.790 -121 R HB2 1.290 -121 R HB3 1.060 -121 R HD2 2.960 -121 R HD3 2.900 -121 R HE 6.960 -121 R HG2 1.040 -121 R HG3 1.000 -121 R C 175.370 -121 R CA 58.240 -121 R CB 30.340 -121 R CD 43.040 -121 R CG 26.640 -121 R N 116.490 -121 R NE 84.500 -122 Y H 6.660 -122 Y HA 5.470 -122 Y HB2 3.120 -122 Y HB3 3.010 -122 Y HD1 7.340 -122 Y HD2 7.340 -122 Y HE1 6.950 -122 Y HE2 6.950 -122 Y CA 52.240 -122 Y CB 38.740 -122 Y N 113.590 -123 P HA 4.190 -123 P HB2 2.480 -123 P HB3 2.050 -123 P HD2 4.070 -123 P HD3 3.700 -123 P HG2 2.130 -123 P HG3 2.070 -123 P C 176.970 -123 P CA 65.040 -123 P CB 32.640 -123 P CD 51.040 -123 P CG 27.340 -124 V H 7.920 -124 V HA 4.560 -124 V HB 1.720 -124 V HG1 0.700 -124 V HG2 0.840 -124 V C 174.370 -124 V CA 61.440 -124 V CB 34.140 -124 V CG1 21.740 -124 V CG2 20.740 -124 V N 118.190 -125 V H 8.830 -125 V HA 4.750 -125 V HB 2.090 -125 V HG1 1.070 -125 V HG2 0.800 -125 V CA 56.640 -125 V CB 34.440 -125 V CG1 23.840 -125 V CG2 18.040 -125 V N 114.090 -126 P HA 4.580 -126 P HB2 0.020 -126 P HB3 1.070 -126 P HD2 2.820 -126 P HD3 3.270 -126 P HG2 1.830 -126 P HG3 1.030 -126 P C 174.970 -126 P CA 61.440 -126 P CB 31.440 -126 P CD 49.840 -126 P CG 27.440 -127 V H 8.430 -127 V HA 4.540 -127 V HB 2.240 -127 V HG1 0.840 -127 V HG2 0.660 -127 V C 173.670 -127 V CA 60.140 -127 V CB 34.740 -127 V CG1 22.940 -127 V CG2 17.640 -127 V N 104.890 -128 H H 7.440 -128 H HA 5.480 -128 H HB2 3.470 -128 H HB3 3.010 -128 H C 172.970 -128 H CA 55.340 -128 H CB 32.140 -128 H N 117.290 -129 L H 9.000 -129 L HA 4.630 -129 L HB2 1.400 -129 L HB3 0.480 -129 L HD1 0.820 -129 L HD2 0.300 -129 L HG 1.180 -129 L C 172.870 -129 L CA 54.040 -129 L CB 41.540 -129 L CD1 23.640 -129 L CD2 25.640 -129 L CG 26.740 -129 L N 130.390 -130 D H 8.830 -130 D HA 4.450 -130 D HB2 2.450 -130 D HB3 2.410 -130 D C 175.570 -130 D CA 57.240 -130 D CB 45.240 -130 D N 128.490 -131 T H 7.500 -131 T HA 4.580 -131 T HB 4.170 -131 T HG2 0.990 -131 T C 172.270 -131 T CA 60.940 -131 T CB 68.740 -131 T CG2 19.240 -131 T N 105.790 -132 T H 8.130 -132 T HA 5.210 -132 T HB 4.140 -132 T HG2 1.170 -132 T C 173.070 -132 T CA 60.340 -132 T CB 71.440 -132 T CG2 21.740 -132 T N 112.190 -133 I H 8.540 -133 I HA 4.190 -133 I HB 1.680 -133 I HD1 0.670 -133 I HG12 1.270 -133 I HG13 1.020 -133 I HG2 0.970 -133 I CA 64.040 -133 I CB 42.140 -133 I CD1 13.940 -133 I CG1 27.640 -133 I CG2 17.840 -133 I N 125.490 - -S2 -3 0.874299547156 P -21 0.653676678197 P -32 0.852134906796 N -47 0.852456720755 T -52 0.944985459387 V -70 0.734142392931 N -81 0.895416520498 L -105 0.862825683477 R -109 0.947751623939 V -125 0.95249319928 V -132 0.885725096284 T - -pH -4.00 diff --git a/train_model/shifts/A015_bmr16173.tab b/train_model/shifts/A015_bmr16173.tab deleted file mode 100644 index 427c227..0000000 --- a/train_model/shifts/A015_bmr16173.tab +++ /dev/null @@ -1,1927 +0,0 @@ -DATA SEQUENCE QGKITLYEDRGFQGRHYECSSDHTNLQPYLSRCNSARVDSGCWMLYEQPNYSGLQYFLRRGDYADHQQWMGLSDSVRSCRLIPHSGSHRIRLYEREDYRGQMIEFTEDCSCLQDRFRFNEIHSLNVLEGSWVLYELSNYRGRQYLLMPGDYRRYQDWGATNARVGSLRRVIDFS - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -0 Q H 8.260 -0 Q HA 4.320 -0 Q HB2 1.980 -0 Q HB3 1.830 -0 Q HG2 1.820 -0 Q HG3 1.820 -0 Q C 175.380 -0 Q CA 55.490 -0 Q CB 30.630 -0 Q N 121.890 -1 G H 8.280 -1 G HA2 4.080 -1 G HA3 3.460 -1 G C 172.160 -1 G CA 45.400 -1 G N 109.920 -2 K H 8.480 -2 K HA 4.960 -2 K HB2 1.570 -2 K HB3 1.750 -2 K HG2 1.160 -2 K HG3 1.070 -2 K C 173.170 -2 K CA 57.460 -2 K N 123.230 -3 I H 8.570 -3 I HA 4.690 -3 I HB -0.150 -3 I HD1 -0.760 -3 I HG12 0.840 -3 I HG13 0.190 -3 I HG2 -0.170 -3 I C 171.500 -3 I CA 58.730 -3 I CB 41.220 -3 I CD1 13.130 -3 I CG1 28.370 -3 I CG2 15.170 -3 I N 128.310 -4 T H 8.290 -4 T HA 4.640 -4 T HB 3.740 -4 T HG2 0.500 -4 T C 172.620 -4 T CA 61.980 -4 T CB 69.260 -4 T CG2 20.810 -4 T N 122.360 -5 L H 8.490 -5 L HA 4.630 -5 L HB2 1.660 -5 L HB3 1.660 -5 L HD1 0.580 -5 L HD2 0.480 -5 L HG 1.250 -5 L C 175.140 -5 L CA 53.700 -5 L CD1 26.770 -5 L CD2 23.640 -5 L CG 27.360 -5 L N 128.370 -6 Y H 8.610 -6 Y HA 5.070 -6 Y HB2 3.250 -6 Y HB3 3.250 -6 Y HD1 6.590 -6 Y HD2 6.590 -6 Y HE1 6.810 -6 Y HE2 6.810 -6 Y C 177.780 -6 Y CA 56.900 -6 Y CB 40.110 -6 Y N 118.780 -7 E H 9.140 -7 E HA 4.430 -7 E HB2 2.030 -7 E HB3 1.860 -7 E HG2 2.710 -7 E HG3 2.710 -7 E C 176.950 -7 E CA 59.100 -7 E CB 31.090 -7 E CG 38.930 -7 E N 119.620 -8 D H 7.770 -8 D HA 5.280 -8 D HB2 2.610 -8 D HB3 2.210 -8 D C 175.930 -8 D CA 52.460 -8 D CB 43.670 -8 D N 114.830 -9 R H 8.630 -9 R HA 3.750 -9 R HB2 1.650 -9 R HB3 1.850 -9 R HG2 1.430 -9 R HG3 1.630 -9 R C 177.520 -9 R CA 56.360 -9 R CB 30.190 -9 R CG 27.280 -9 R N 119.430 -10 G H 8.850 -10 G HA2 3.340 -10 G HA3 2.730 -10 G C 174.540 -10 G CA 47.030 -10 G N 106.260 -11 F H 7.760 -11 F HA 2.490 -11 F HB2 2.880 -11 F HB3 1.880 -11 F HD1 6.600 -11 F HD2 6.600 -11 F HE1 7.100 -11 F HE2 7.100 -11 F HZ 6.820 -11 F C 174.760 -11 F CA 55.870 -11 F CB 35.150 -11 F CD1 131.320 -11 F N 114.620 -12 Q H 6.010 -12 Q HA 4.550 -12 Q HB2 2.140 -12 Q HB3 1.630 -12 Q HG2 2.230 -12 Q HG3 2.130 -12 Q C 174.610 -12 Q CA 53.630 -12 Q CB 32.690 -12 Q CG 33.730 -12 Q N 116.650 -13 G H 8.250 -13 G HA2 4.350 -13 G HA3 3.750 -13 G C 174.770 -13 G CA 44.360 -13 G N 105.290 -14 R H 8.570 -14 R HA 4.090 -14 R HB2 1.640 -14 R HB3 1.640 -14 R C 174.640 -14 R CA 57.910 -14 R CB 30.600 -14 R N 121.370 -15 H H 8.220 -15 H HA 5.790 -15 H HB2 2.590 -15 H HB3 1.990 -15 H HD2 6.730 -15 H HE1 8.350 -15 H C 174.200 -15 H CA 53.070 -15 H CB 33.540 -15 H CD2 120.530 -15 H N 117.980 -16 Y H 8.810 -16 Y HA 4.520 -16 Y HB2 2.720 -16 Y HB3 2.240 -16 Y HD1 6.530 -16 Y HD2 6.530 -16 Y HE1 5.920 -16 Y HE2 5.920 -16 Y C 172.710 -16 Y CA 57.920 -16 Y CB 43.060 -16 Y CD1 132.070 -16 Y CE1 118.250 -16 Y N 121.550 -17 E H 7.500 -17 E HA 4.740 -17 E HB2 1.630 -17 E HB3 1.540 -17 E HG2 1.780 -17 E HG3 1.890 -17 E C 174.440 -17 E CA 54.330 -17 E CB 32.060 -17 E CG 36.620 -17 E N 128.940 -18 C H 8.800 -18 C HA 4.420 -18 C HB2 2.310 -18 C HB3 2.760 -18 C CA 57.300 -18 C CB 29.850 -18 C N 121.650 -19 S H 9.130 -19 S HA 5.160 -19 S HB2 3.840 -19 S HB3 4.110 -19 S C 173.070 -19 S CA 57.480 -19 S CB 65.090 -20 S H 7.960 -20 S HA 4.500 -20 S HB2 3.950 -20 S HB3 3.860 -20 S C 173.020 -20 S CA 56.870 -20 S CB 65.360 -20 S N 114.440 -21 D H 8.240 -21 D HA 4.830 -21 D HB2 3.440 -21 D HB3 2.480 -21 D C 177.230 -21 D CA 56.200 -21 D CB 40.270 -21 D N 121.280 -22 H H 9.450 -22 H HA 4.850 -22 H HB2 2.950 -22 H HB3 3.240 -22 H HD2 7.000 -22 H HE1 8.100 -22 H C 175.100 -22 H CA 56.460 -22 H CB 33.710 -22 H CD2 123.280 -22 H CE1 139.460 -22 H N 122.790 -23 T H 8.420 -23 T HA 3.520 -23 T HB 4.110 -23 T HG2 1.090 -23 T C 175.590 -23 T CA 63.710 -23 T CB 69.690 -23 T CG2 21.930 -23 T N 116.010 -24 N H 8.390 -24 N HA 5.230 -24 N HB2 2.910 -24 N HB3 2.770 -24 N HD21 6.970 -24 N HD22 7.460 -24 N C 175.740 -24 N CA 53.290 -24 N CB 38.330 -24 N N 117.900 -24 N ND2 110.050 -25 L H 8.570 -25 L HA 4.250 -25 L HB2 1.310 -25 L HB3 1.510 -25 L HD1 0.520 -25 L HD2 0.480 -25 L HG 1.250 -25 L C 177.240 -25 L CA 54.590 -25 L CB 44.000 -25 L CD1 23.680 -25 L CD2 25.890 -25 L N 124.660 -26 Q H 8.010 -26 Q HA 4.240 -26 Q HB2 2.020 -26 Q HB3 2.140 -26 Q HG2 2.240 -26 Q HG3 2.430 -26 Q CA 60.160 -26 Q CB 27.980 -26 Q CG 35.440 -26 Q N 119.770 -27 P HA 3.920 -27 P HB2 0.060 -27 P HB3 1.780 -27 P HD2 2.910 -27 P HD3 3.230 -27 P HG2 1.490 -27 P HG3 1.490 -27 P C 176.010 -27 P CA 64.620 -27 P CB 30.710 -27 P CD 50.500 -27 P CG 27.800 -28 Y H 7.220 -28 Y HA 4.140 -28 Y HB2 2.370 -28 Y HB3 1.690 -28 Y HD1 6.500 -28 Y HD2 6.500 -28 Y HE1 6.710 -28 Y HE2 6.710 -28 Y C 174.840 -28 Y CA 56.830 -28 Y CB 40.210 -28 Y CD1 132.780 -28 Y CE1 117.750 -28 Y N 114.660 -29 L H 7.430 -29 L HA 4.490 -29 L HB2 1.200 -29 L HB3 1.600 -29 L HD1 0.750 -29 L HD2 0.770 -29 L HG 1.410 -29 L C 176.380 -29 L CA 54.460 -29 L CB 46.060 -29 L CD1 25.720 -29 L CD2 27.150 -29 L CG 27.030 -29 L N 117.650 -30 S H 10.020 -30 S HA 4.450 -30 S HB2 3.730 -30 S HB3 3.770 -30 S C 173.510 -30 S CA 59.750 -30 S CB 64.330 -30 S N 120.920 -31 R H 7.830 -31 R HA 4.630 -31 R HB2 2.010 -31 R C 173.750 -31 R CA 54.790 -31 R CB 30.070 -31 R N 116.950 -32 C H 9.470 -32 C HA 5.080 -32 C HB2 2.510 -32 C HB3 2.510 -32 C HG 1.730 -32 C C 172.800 -32 C CA 58.720 -32 C N 118.510 -33 N H 8.500 -33 N HA 5.000 -33 N HB2 2.630 -33 N HB3 2.120 -33 N C 173.410 -33 N CA 53.390 -33 N CB 43.910 -33 N N 122.290 -34 S H 8.220 -34 S HA 4.570 -34 S HB2 4.090 -34 S HB3 3.750 -34 S C 173.220 -34 S CA 59.890 -34 S CB 64.900 -34 S N 107.380 -35 A H 9.510 -35 A HA 5.670 -35 A HB 0.930 -35 A C 175.920 -35 A CA 52.200 -35 A CB 22.910 -35 A N 118.940 -36 R H 9.290 -36 R HA 5.080 -36 R HB2 1.530 -36 R HB3 1.680 -36 R HD2 2.820 -36 R HD3 2.720 -36 R HG2 1.110 -36 R HG3 1.420 -36 R C 176.010 -36 R CA 55.790 -36 R CB 32.810 -36 R CD 43.260 -36 R CG 28.070 -36 R N 121.680 -37 V H 9.520 -37 V HA 4.140 -37 V HB 2.600 -37 V HG1 0.780 -37 V HG2 0.590 -37 V C 176.130 -37 V CA 62.120 -37 V CB 31.520 -37 V CG1 23.130 -37 V CG2 21.330 -37 V N 129.870 -38 D H 8.220 -38 D HA 4.560 -38 D HB2 2.430 -38 D HB3 2.560 -38 D C 176.310 -38 D CA 56.700 -38 D CB 43.660 -38 D N 130.120 -39 S H 8.070 -39 S HA 4.440 -39 S HB2 3.940 -39 S HB3 3.720 -39 S CA 58.150 -39 S CB 64.210 -39 S N 108.790 -40 G H 8.660 -40 G HA2 3.980 -40 G HA3 3.680 -40 G C 171.530 -40 G CA 44.110 -41 C H 8.100 -41 C HA 4.760 -41 C HB2 2.550 -41 C HB3 2.630 -41 C C 172.940 -41 C CA 57.810 -41 C CB 30.530 -41 C N 116.400 -42 W H 8.740 -42 W HA 5.140 -42 W HB2 2.310 -42 W HB3 2.700 -42 W HD1 6.550 -42 W HE1 9.190 -42 W HE3 7.000 -42 W HH2 6.450 -42 W HZ2 6.740 -42 W HZ3 6.670 -42 W C 173.400 -42 W CA 55.550 -42 W CB 33.010 -42 W CD1 126.320 -42 W CH2 124.790 -42 W CZ2 114.110 -42 W CZ3 122.440 -42 W N 123.020 -42 W NE1 125.300 -43 M H 9.400 -43 M HA 5.440 -43 M HB2 2.340 -43 M HB3 1.160 -43 M HE 1.700 -43 M HG2 1.680 -43 M HG3 2.480 -43 M C 175.940 -43 M CA 52.750 -43 M CB 35.560 -43 M CE 18.500 -43 M CG 32.070 -43 M N 123.200 -44 L H 9.620 -44 L HA 4.680 -44 L HB2 1.350 -44 L HB3 1.440 -44 L HD1 0.240 -44 L HD2 -0.200 -44 L HG 1.260 -44 L C 175.750 -44 L CA 53.890 -44 L CD1 22.190 -44 L CD2 23.690 -44 L CG 27.690 -44 L N 127.850 -45 Y H 8.250 -45 Y HA 5.420 -45 Y HB2 3.380 -45 Y HB3 3.110 -45 Y HD1 6.530 -45 Y HD2 6.530 -45 Y HE1 6.890 -45 Y HE2 6.890 -45 Y C 177.280 -45 Y CA 56.470 -45 Y CB 39.890 -45 Y N 116.090 -46 E H 9.220 -46 E HA 4.370 -46 E HB2 2.330 -46 E HB3 2.330 -46 E HG2 2.320 -46 E HG3 2.600 -46 E C 176.070 -46 E CA 57.780 -46 E CB 33.150 -46 E CG 35.880 -46 E N 123.130 -47 Q H 7.890 -47 Q HA 4.860 -47 Q HB2 1.410 -47 Q HB3 2.040 -47 Q HE21 7.240 -47 Q HE22 6.670 -47 Q HG2 2.160 -47 Q HG3 2.260 -47 Q CA 53.100 -47 Q CB 28.620 -47 Q CG 32.310 -47 Q N 111.610 -47 Q NE2 110.520 -48 P HA 4.120 -48 P HB2 1.710 -48 P HB3 2.340 -48 P HD2 3.520 -48 P HD3 3.560 -48 P HG2 1.980 -48 P C 175.670 -48 P CA 62.380 -48 P CB 32.480 -48 P CD 51.290 -48 P CG 28.060 -49 N H 9.740 -49 N HA 3.250 -49 N HB2 2.560 -49 N HB3 2.650 -49 N HD21 7.420 -49 N HD22 6.670 -49 N C 174.100 -49 N CA 53.820 -49 N CB 36.500 -49 N N 114.320 -49 N ND2 113.270 -50 Y H 7.770 -50 Y HA 2.720 -50 Y HB2 1.730 -50 Y HB3 2.770 -50 Y HD1 6.460 -50 Y HD2 6.460 -50 Y HE1 6.610 -50 Y HE2 6.610 -50 Y C 175.220 -50 Y CA 55.350 -50 Y CB 34.160 -50 Y CD1 132.440 -50 Y CE1 118.370 -50 Y N 113.500 -51 S H 6.270 -51 S HA 4.890 -51 S HB2 3.640 -51 S HB3 3.640 -51 S C 172.850 -51 S CA 56.860 -51 S CB 65.970 -51 S N 112.810 -52 G H 8.370 -52 G HA2 4.200 -52 G HA3 3.780 -52 G C 174.050 -52 G CA 44.430 -52 G N 107.680 -53 L H 8.300 -53 L HA 4.000 -53 L HB2 1.200 -53 L HB3 1.600 -53 L HD1 0.990 -53 L HD2 0.890 -53 L HG 1.710 -53 L C 174.810 -53 L CA 56.690 -53 L CB 42.730 -53 L CD1 26.410 -53 L CD2 22.800 -53 L CG 27.770 -53 L N 121.340 -54 Q H 7.180 -54 Q HA 4.740 -54 Q HB2 1.420 -54 Q HB3 1.290 -54 Q HE21 8.040 -54 Q HE22 7.740 -54 Q HG2 2.160 -54 Q HG3 2.380 -54 Q C 175.990 -54 Q CA 52.620 -54 Q CB 31.550 -54 Q CG 33.680 -54 Q N 116.680 -54 Q NE2 110.390 -55 Y H 8.600 -55 Y HA 4.700 -55 Y HB2 3.110 -55 Y HB3 2.120 -55 Y HD1 6.510 -55 Y HD2 6.510 -55 Y HE1 6.880 -55 Y HE2 6.880 -55 Y C 174.390 -55 Y CA 56.100 -55 Y CB 43.070 -55 Y CD1 134.150 -55 Y N 116.590 -56 F H 9.040 -56 F HA 5.490 -56 F HB2 3.040 -56 F HB3 2.880 -56 F HD1 7.080 -56 F HD2 7.080 -56 F HE1 6.870 -56 F HE2 6.870 -56 F HZ 7.130 -56 F C 176.340 -56 F CA 57.470 -56 F CB 40.480 -56 F CD1 132.200 -56 F N 125.630 -57 L H 9.280 -57 L HA 4.210 -57 L HB2 1.300 -57 L HB3 0.820 -57 L HD1 -0.010 -57 L HD2 -0.490 -57 L HG 0.690 -57 L C 173.930 -57 L CA 56.250 -57 L CB 46.450 -57 L CD1 23.780 -57 L CD2 26.120 -57 L CG 30.700 -57 L N 132.610 -58 R H 7.230 -58 R HA 4.770 -58 R HB2 1.800 -58 R HB3 1.800 -58 R HD2 3.170 -58 R HD3 3.170 -58 R HG2 1.200 -58 R HG3 1.430 -58 R C 175.350 -58 R CA 53.730 -58 R CB 33.210 -58 R CD 44.040 -58 R CG 27.030 -58 R N 116.200 -59 R H 8.270 -59 R HA 3.830 -59 R HB2 1.710 -59 R HB3 1.710 -59 R HD2 3.130 -59 R HD3 3.130 -59 R C 176.540 -59 R CA 58.360 -59 R CB 30.990 -59 R N 118.980 -60 G H 8.560 -60 G HA2 4.240 -60 G HA3 3.690 -60 G C 171.030 -60 G CA 44.260 -60 G N 114.120 -61 D H 8.210 -61 D HA 5.130 -61 D HB2 2.500 -61 D HB3 2.500 -61 D C 176.080 -61 D CA 53.940 -61 D CB 42.500 -61 D N 119.520 -62 Y H 9.310 -62 Y HA 4.800 -62 Y HB2 3.610 -62 Y HB3 3.040 -62 Y HD1 7.010 -62 Y HD2 7.010 -62 Y HE1 7.010 -62 Y HE2 7.010 -62 Y C 174.860 -62 Y CA 56.250 -62 Y CE1 118.380 -62 Y N 121.810 -63 A H 8.510 -63 A HA 3.240 -63 A HB 1.210 -63 A C 175.160 -63 A CA 54.650 -63 A CB 19.260 -63 A N 126.270 -64 D H 7.220 -64 D HA 5.310 -64 D HB2 2.420 -64 D HB3 2.350 -64 D C 177.170 -64 D CA 52.750 -64 D CB 44.350 -64 D N 113.850 -65 H H 7.860 -65 H HA 1.230 -65 H HB2 2.400 -65 H HB3 2.210 -65 H HD2 6.600 -65 H HE1 7.660 -65 H C 177.170 -65 H CA 56.520 -65 H CB 28.390 -65 H N 119.100 -66 Q H 8.280 -66 Q HA 3.720 -66 Q HB3 1.740 -66 Q HE21 6.520 -66 Q HE22 7.230 -66 Q HG2 1.910 -66 Q HG3 2.140 -66 Q C 180.190 -66 Q CA 59.200 -66 Q CB 27.090 -66 Q CG 34.580 -66 Q N 122.230 -66 Q NE2 111.020 -67 Q H 7.820 -67 Q HA 4.170 -67 Q HB2 2.490 -67 Q HB3 2.340 -67 Q HE21 6.830 -67 Q HG2 2.540 -67 Q HG3 2.540 -67 Q C 177.620 -67 Q CA 58.320 -67 Q CB 28.650 -67 Q CG 34.710 -67 Q N 119.310 -67 Q NE2 113.140 -68 W H 6.960 -68 W HA 5.240 -68 W HB2 2.490 -68 W HB3 3.320 -68 W HD1 6.190 -68 W HE1 9.800 -68 W HE3 7.000 -68 W HH2 6.540 -68 W HZ2 6.980 -68 W HZ3 6.970 -68 W C 175.570 -68 W CA 57.060 -68 W CB 27.150 -68 W CD1 128.460 -68 W CH2 123.100 -68 W CZ2 114.090 -68 W N 116.070 -68 W NE1 130.290 -69 M H 7.650 -69 M HA 3.950 -69 M HB2 2.730 -69 M HB3 2.350 -69 M HE 2.280 -69 M HG2 2.830 -69 M HG3 2.480 -69 M C 175.500 -69 M CA 56.480 -69 M CB 28.870 -69 M CE 17.510 -69 M CG 32.850 -69 M N 113.690 -70 G H 7.490 -70 G HA2 3.350 -70 G HA3 2.710 -70 G C 175.630 -70 G CA 45.940 -70 G N 106.440 -71 L H 7.850 -71 L HA 4.390 -71 L HB2 1.680 -71 L HB3 1.680 -71 L HD1 1.000 -71 L HD2 0.870 -71 L HG 1.860 -71 L C 176.700 -71 L CA 55.420 -71 L CB 42.090 -71 L CD1 25.320 -71 L CD2 23.080 -71 L CG 27.600 -71 L N 124.680 -72 S H 7.440 -72 S HA 4.250 -72 S HB2 3.970 -72 S HB3 3.830 -72 S C 171.190 -72 S CA 55.860 -72 S CB 65.870 -72 S N 112.140 -73 D H 7.880 -73 D HA 4.420 -73 D HB2 2.890 -73 D HB3 2.460 -73 D CA 52.170 -73 D CB 39.400 -73 D N 117.070 -74 S H 7.490 -74 S HA 4.610 -74 S HB2 3.880 -74 S HB3 3.640 -74 S C 174.620 -74 S CA 58.080 -74 S CB 63.660 -75 V H 7.780 -75 V HA 4.330 -75 V HB 1.710 -75 V HG1 0.810 -75 V HG2 0.720 -75 V C 175.200 -75 V CA 62.820 -75 V CB 34.980 -75 V CG1 22.220 -75 V CG2 21.880 -75 V N 128.860 -76 R H 8.720 -76 R HA 4.500 -76 R HB2 1.760 -76 R HB3 0.930 -76 R HD2 3.250 -76 R HD3 3.030 -76 R HE 7.080 -76 R HG2 1.560 -76 R HG3 1.560 -76 R C 175.850 -76 R CA 55.930 -76 R CB 33.800 -76 R CD 43.890 -76 R CG 29.030 -76 R N 122.280 -76 R NE 85.970 -77 S H 8.230 -77 S HA 4.380 -77 S HB2 4.290 -77 S HB3 4.290 -77 S C 173.390 -77 S CA 60.010 -77 S N 111.780 -78 C H 9.410 -78 C HA 6.160 -78 C HB2 3.000 -78 C HB3 3.100 -78 C C 171.630 -78 C CA 56.330 -78 C CB 31.400 -78 C N 112.560 -79 R H 9.630 -79 R HA 4.870 -79 R HB2 1.500 -79 R HB3 1.500 -79 R HD2 2.440 -79 R HD3 2.720 -79 R HE 6.420 -79 R HG2 1.270 -79 R HG3 1.070 -79 R C 173.650 -79 R CA 54.460 -79 R CB 35.310 -79 R CD 43.770 -79 R CG 27.090 -79 R N 121.040 -79 R NE 82.300 -80 L H 8.720 -80 L HA 3.200 -80 L HB2 1.120 -80 L HB3 -0.240 -80 L HD1 0.260 -80 L HD2 -0.210 -80 L HG 0.540 -80 L C 176.030 -80 L CA 53.480 -80 L CB 40.550 -80 L CD1 26.110 -80 L CD2 22.170 -80 L CG 26.490 -80 L N 127.790 -81 I H 8.590 -81 I HA 3.770 -81 I HB 1.250 -81 I HD1 0.730 -81 I HG12 1.430 -81 I HG13 0.670 -81 I HG2 0.830 -81 I CA 59.870 -81 I CB 38.940 -81 I CD1 15.610 -81 I CG2 18.970 -81 I N 132.720 -82 P HA 4.090 -82 P HB2 2.080 -82 P HB3 1.650 -82 P HD2 3.380 -82 P HD3 3.850 -82 P HG2 1.720 -82 P HG3 1.900 -82 P C 177.110 -82 P CA 63.140 -82 P CD 51.210 -82 P CG 27.600 -83 H H 8.370 -83 H HA 4.250 -83 H HB2 2.960 -83 H HB3 2.690 -83 H C 175.310 -83 H CA 57.090 -83 H CB 30.560 -83 H N 123.080 -84 S H 7.590 -84 S HA 4.270 -84 S HB2 3.420 -84 S HB3 3.190 -84 S C 173.460 -84 S CA 57.150 -84 S CB 65.340 -84 S N 119.490 -85 G H 8.650 -85 G HA2 4.000 -85 G HA3 3.630 -85 G C 173.390 -85 G CA 45.280 -85 G N 112.040 -87 S H 7.250 -87 S HA 4.440 -87 S HB2 3.640 -87 S HB3 3.620 -87 S C 172.170 -87 S CA 57.840 -87 S CB 64.590 -87 S N 112.940 -88 H H 7.930 -88 H HA 4.710 -88 H HB2 1.980 -88 H HB3 2.570 -88 H HD2 5.760 -88 H HE1 7.170 -88 H C 175.250 -88 H CA 56.500 -88 H CB 34.830 -88 H CE1 138.370 -88 H N 117.940 -89 R H 9.530 -89 R HA 5.140 -89 R HB2 1.950 -89 R HB3 1.460 -89 R C 173.690 -89 R CA 57.620 -89 R CB 33.370 -89 R N 124.190 -90 I H 9.000 -90 I HA 4.840 -90 I HB 0.290 -90 I HD1 -0.320 -90 I HG12 1.040 -90 I HG13 0.300 -90 I HG2 -0.470 -90 I C 170.900 -90 I CA 59.280 -90 I CB 42.200 -90 I CD1 14.680 -90 I CG1 28.140 -90 I CG2 15.700 -90 I N 129.730 -91 R H 8.500 -91 R HA 4.820 -91 R HB2 1.360 -91 R HB3 1.220 -91 R C 173.820 -91 R CA 54.690 -91 R N 125.510 -92 L H 8.750 -92 L HA 4.470 -92 L HB2 1.250 -92 L HB3 1.250 -92 L HD1 0.360 -92 L HD2 0.490 -92 L HG 1.250 -92 L C 175.040 -92 L CA 53.780 -92 L CD1 24.830 -92 L CD2 27.040 -92 L CG 27.550 -92 L N 122.530 -93 Y H 8.330 -93 Y HA 5.330 -93 Y HB2 3.160 -93 Y HB3 3.160 -93 Y HD1 6.530 -93 Y HD2 6.530 -93 Y C 176.470 -93 Y CA 57.300 -93 Y CB 40.830 -93 Y N 115.590 -94 E H 8.780 -94 E HA 3.780 -94 E HB2 1.890 -94 E HG2 1.580 -94 E HG3 1.350 -94 E C 176.960 -94 E CA 58.180 -94 E CB 33.110 -94 E CG 34.000 -94 E N 120.620 -95 R H 7.830 -95 R HA 4.610 -95 R HB2 1.810 -95 R HB3 1.300 -95 R HD2 2.960 -95 R HD3 2.920 -95 R C 175.280 -95 R CA 54.190 -95 R CB 33.430 -95 R CG 27.450 -95 R N 112.680 -96 E H 8.670 -96 E HA 3.980 -96 E HB2 1.990 -96 E HB3 1.990 -96 E HG2 2.450 -96 E HG3 2.450 -96 E C 176.260 -96 E CA 57.120 -96 E CB 29.870 -96 E CG 37.170 -96 E N 120.070 -97 D H 8.840 -97 D HA 3.400 -97 D HB2 2.660 -97 D HB3 2.250 -97 D C 173.760 -97 D CA 55.990 -97 D CB 39.420 -97 D N 115.180 -98 Y H 8.200 -98 Y HA 2.650 -98 Y HB2 1.980 -98 Y HB3 2.840 -98 Y HD1 6.550 -98 Y HD2 6.550 -98 Y C 175.900 -98 Y CA 54.320 -98 Y CB 33.140 -98 Y N 110.630 -99 R H 6.360 -99 R HA 4.550 -99 R HB2 1.560 -99 R HB3 1.690 -99 R HD2 3.020 -99 R HD3 3.020 -99 R C 175.490 -99 R CA 54.450 -99 R CB 32.730 -99 R N 118.030 -100 G H 8.300 -100 G HA2 3.970 -100 G HA3 3.670 -100 G C 174.320 -100 G CA 44.080 -100 G N 105.300 -101 Q H 9.030 -101 Q HA 4.090 -101 Q HB2 1.830 -101 Q HB3 2.230 -101 Q HG2 2.470 -101 Q HG3 2.590 -101 Q C 174.160 -101 Q CA 57.690 -101 Q CB 29.730 -101 Q CG 34.690 -101 Q N 120.610 -102 M H 8.140 -102 M HA 5.290 -102 M HB2 1.580 -102 M HB3 1.530 -102 M HE 1.740 -102 M HG2 1.740 -102 M HG3 1.740 -102 M C 175.510 -102 M CA 53.370 -102 M CB 36.090 -102 M CE 17.020 -102 M N 121.070 -103 I H 8.180 -103 I HA 4.080 -103 I HB 1.120 -103 I HD1 0.560 -103 I HG12 1.080 -103 I HG13 0.160 -103 I HG2 -0.210 -103 I C 170.970 -103 I CA 60.620 -103 I CB 41.500 -103 I CD1 15.780 -103 I CG1 28.280 -103 I CG2 15.550 -103 I N 124.710 -104 E H 7.830 -104 E HA 5.190 -104 E HB2 1.660 -104 E HB3 1.660 -104 E HG2 1.950 -104 E HG3 1.740 -104 E C 175.430 -104 E CA 53.520 -104 E CB 33.430 -104 E CG 37.670 -104 E N 128.280 -105 F H 8.740 -105 F HA 4.980 -105 F HB2 2.370 -105 F HB3 3.490 -105 F HD1 6.890 -105 F HD2 6.890 -105 F HE1 6.940 -105 F HE2 6.940 -105 F C 176.330 -105 F CA 57.390 -105 F CB 43.660 -105 F CD1 131.080 -105 F CE1 131.260 -105 F N 121.830 -106 T H 8.880 -106 T HA 4.910 -106 T HB 4.690 -106 T HG2 1.270 -106 T C 173.190 -106 T CA 61.180 -106 T CB 70.240 -106 T CG2 21.280 -106 T N 109.310 -107 E H 7.640 -107 E HA 4.300 -107 E HB2 2.190 -107 E HB3 1.960 -107 E HG2 2.330 -107 E C 173.120 -107 E CA 54.350 -107 E CB 33.530 -107 E CG 35.950 -107 E N 120.780 -108 D H 7.740 -108 D HA 4.480 -108 D HB2 3.190 -108 D HB3 2.430 -108 D C 176.410 -108 D CA 55.290 -108 D CB 40.940 -108 D N 115.620 -109 C H 8.960 -109 C HA 4.600 -109 C HB2 2.130 -109 C HB3 1.930 -109 C C 173.960 -109 C CA 58.300 -109 C CB 28.820 -109 C N 120.950 -110 S H 8.910 -110 S HA 3.560 -110 S HB2 3.730 -110 S HB3 3.670 -110 S C 174.150 -110 S CA 60.320 -110 S CB 63.150 -110 S N 124.620 -111 C H 7.650 -111 C HA 4.590 -111 C HB2 2.870 -111 C HB3 2.660 -111 C C 174.850 -111 C CA 58.200 -111 C CB 26.570 -111 C N 122.650 -112 L H 8.540 -112 L HA 4.050 -112 L HB2 1.640 -112 L HB3 0.800 -112 L HD1 0.780 -112 L HD2 0.640 -112 L HG 1.650 -112 L C 178.080 -112 L CA 58.210 -112 L CB 41.550 -112 L CD1 24.980 -112 L CD2 25.770 -112 L CG 27.200 -112 L N 132.570 -113 Q H 7.940 -113 Q HA 4.530 -113 Q HB2 1.970 -113 Q HB3 1.970 -113 Q HE21 7.510 -113 Q HE22 8.120 -113 Q HG2 2.490 -113 Q HG3 2.300 -113 Q C 176.820 -113 Q CA 59.260 -113 Q CB 27.520 -113 Q CG 35.940 -113 Q N 117.950 -113 Q NE2 114.190 -114 D H 7.240 -114 D HA 4.430 -114 D HB2 2.640 -114 D HB3 2.640 -114 D C 177.300 -114 D CA 56.350 -114 D CB 40.790 -114 D N 118.310 -115 R H 7.620 -115 R HA 4.470 -115 R HB2 1.780 -115 R HB3 1.940 -115 R HD2 3.210 -115 R HD3 3.190 -115 R HG2 1.540 -115 R HG3 1.780 -115 R C 175.480 -115 R CA 55.080 -115 R CB 32.510 -115 R CG 26.670 -115 R N 115.600 -116 F H 8.380 -116 F HA 4.860 -116 F HB2 2.990 -116 F HB3 2.730 -116 F HD1 7.180 -116 F HD2 7.180 -116 F HE1 7.200 -116 F HE2 7.200 -116 F C 175.380 -116 F CA 56.070 -116 F CB 42.630 -116 F N 122.770 -117 R H 8.140 -117 R HA 3.970 -117 R HB2 1.270 -117 R HB3 1.360 -117 R HD2 2.890 -117 R HD3 2.890 -117 R HG2 1.180 -117 R HG3 1.060 -117 R C 175.100 -117 R CA 57.120 -117 R CB 27.990 -117 R CG 26.740 -117 R N 123.480 -118 F H 7.450 -118 F HA 4.430 -118 F HB2 3.260 -118 F HB3 2.380 -118 F HD1 6.270 -118 F HD2 6.270 -118 F HE1 6.830 -118 F HE2 6.830 -118 F HZ 6.940 -118 F C 175.270 -118 F CA 57.470 -118 F CB 41.850 -118 F CD1 132.020 -118 F CE1 130.780 -118 F N 118.810 -119 N H 8.760 -119 N HA 4.710 -119 N HB2 2.770 -119 N HB3 2.770 -119 N HD21 7.550 -119 N C 174.620 -119 N CA 54.060 -119 N CB 39.500 -119 N N 118.760 -119 N ND2 112.200 -120 E H 7.340 -120 E HA 4.840 -120 E HB2 1.900 -120 E HG2 2.150 -120 E C 175.020 -120 E CA 54.030 -120 E CB 33.760 -120 E N 115.760 -121 I H 8.570 -121 I HA 4.470 -121 I HB 1.920 -121 I HD1 0.720 -121 I HG12 1.020 -121 I HG13 1.320 -121 I HG2 0.990 -121 I C 174.310 -121 I CA 57.990 -121 I CD1 11.730 -121 I CG1 27.000 -121 I CG2 19.200 -121 I N 122.080 -122 H H 7.430 -122 H HA 4.870 -122 H HB2 2.560 -122 H HB3 3.160 -122 H HD2 7.160 -122 H HE1 8.230 -122 H C 175.540 -122 H CA 56.760 -122 H CB 33.070 -122 H CD2 118.590 -122 H CE1 137.550 -122 H N 118.500 -122 H NE2 174.510 -123 S H 8.060 -123 S HA 4.650 -123 S HB2 4.290 -123 S HB3 4.290 -123 S C 172.100 -123 S CA 60.170 -123 S CB 64.860 -123 S N 109.150 -124 L H 9.850 -124 L HA 5.290 -124 L HB2 1.890 -124 L HB3 1.320 -124 L HD1 0.130 -124 L HD2 -0.550 -124 L HG 1.500 -124 L C 174.180 -124 L CA 56.160 -124 L CB 44.800 -124 L CD1 28.580 -124 L CD2 27.570 -124 L CG 25.270 -124 L N 115.230 -125 N H 9.280 -125 N HA 5.410 -125 N HB2 2.570 -125 N HB3 2.230 -125 N HD21 6.160 -125 N HD22 7.070 -125 N C 175.130 -125 N CA 52.010 -125 N CB 41.980 -125 N N 119.010 -125 N ND2 107.240 -126 V H 9.060 -126 V HA 3.950 -126 V HB 2.590 -126 V HG1 0.930 -126 V HG2 0.610 -126 V C 175.600 -126 V CA 63.050 -126 V CB 30.430 -126 V CG1 24.410 -126 V CG2 22.800 -126 V N 127.320 -127 L H 7.490 -127 L HA 4.100 -127 L HB2 1.680 -127 L HB3 1.200 -127 L HD1 0.680 -127 L HD2 0.590 -127 L HG 1.380 -127 L C 177.660 -127 L CA 57.780 -127 L CB 42.860 -127 L CD1 24.050 -127 L CD2 25.030 -127 L CG 28.410 -127 L N 129.680 -128 E H 8.320 -128 E HA 4.370 -128 E HB2 1.730 -128 E HB3 1.570 -128 E HG2 1.840 -128 E HG3 2.130 -128 E C 175.960 -128 E CA 55.800 -128 E CB 33.620 -128 E CG 36.120 -128 E N 116.410 -129 G H 8.700 -129 G HA2 3.580 -129 G HA3 3.320 -129 G C 181.260 -129 G CA 44.660 -129 G N 113.030 -130 S H 7.050 -130 S HA 5.450 -130 S HB2 3.510 -130 S HB3 3.430 -130 S C 174.330 -130 S CA 58.610 -130 S CB 64.230 -130 S N 108.550 -131 W H 8.910 -131 W HA 4.880 -131 W HB2 2.430 -131 W HB3 2.790 -131 W HD1 6.960 -131 W HE1 8.540 -131 W HE3 6.840 -131 W HH2 6.510 -131 W HZ2 6.830 -131 W HZ3 6.610 -131 W C 173.550 -131 W CA 55.830 -131 W CB 33.360 -131 W CD1 127.010 -131 W CH2 124.760 -131 W CZ2 114.700 -131 W CZ3 123.150 -131 W N 123.130 -131 W NE1 123.870 -132 V H 9.200 -132 V HA 4.330 -132 V HB 1.260 -132 V HG1 0.020 -132 V HG2 -0.090 -132 V C 174.810 -132 V CA 61.740 -132 V CB 33.910 -132 V CG1 21.720 -132 V CG2 20.930 -132 V N 120.280 -133 L H 8.810 -133 L HA 4.530 -133 L HB2 1.570 -133 L HB3 1.320 -133 L HD1 0.070 -133 L HD2 0.120 -133 L HG 1.330 -133 L C 174.890 -133 L CA 53.740 -133 L CD1 24.110 -133 L CD2 23.790 -133 L CG 27.480 -133 L N 129.420 -134 Y H 8.510 -134 Y HA 5.350 -134 Y HB2 3.340 -134 Y HB3 3.030 -134 Y HD1 6.540 -134 Y HD2 6.540 -134 Y HE1 6.370 -134 Y HE2 6.370 -134 Y C 177.320 -134 Y CA 56.400 -134 Y CB 39.350 -134 Y N 119.050 -135 E H 9.340 -135 E HA 4.150 -135 E HB2 2.370 -135 E HB3 2.180 -135 E HG2 2.070 -135 E HG3 2.570 -135 E C 174.690 -135 E CA 58.590 -135 E CB 33.700 -135 E CG 35.170 -135 E N 124.650 -136 L H 7.840 -136 L HA 4.770 -136 L HB2 1.450 -136 L HB3 1.450 -136 L HD1 0.750 -136 L HD2 0.800 -136 L HG 1.340 -136 L C 177.550 -136 L CA 51.880 -136 L CB 44.960 -136 L CD1 25.060 -136 L CD2 23.770 -136 L CG 27.500 -136 L N 111.210 -137 S H 8.470 -137 S HA 3.930 -137 S HB2 4.090 -137 S HB3 3.970 -137 S C 173.800 -137 S CA 58.110 -137 S CB 63.850 -137 S N 115.960 -138 N H 9.560 -138 N HA 3.400 -138 N HB2 2.720 -138 N HB3 2.440 -138 N HD22 7.210 -138 N C 173.230 -138 N CA 54.360 -138 N CB 36.850 -138 N N 114.520 -138 N ND2 112.680 -139 Y H 7.750 -139 Y HA 2.700 -139 Y HB2 1.700 -139 Y HB3 2.790 -139 Y HD1 6.470 -139 Y HD2 6.470 -139 Y HE1 6.470 -139 Y HE2 6.470 -139 Y CA 55.860 -139 Y CB 34.130 -139 Y N 112.390 -140 R H 6.040 -140 R HA 4.760 -140 R HB2 1.590 -140 R HB3 1.810 -140 R HD2 3.170 -140 R HD3 3.060 -140 R HG2 1.800 -140 R HG3 1.800 -140 R C 174.970 -140 R CA 53.840 -140 R CB 34.600 -140 R CG 33.200 -141 G H 8.370 -141 G HA2 4.130 -141 G HA3 3.800 -141 G C 173.640 -141 G CA 43.990 -141 G N 105.700 -142 R H 8.510 -142 R HA 3.920 -142 R HB2 1.760 -142 R HB3 1.500 -142 R HD2 3.220 -142 R HD3 3.120 -142 R HG2 1.550 -142 R HG3 1.790 -142 R C 174.060 -142 R CA 58.380 -142 R CB 30.940 -142 R CG 28.770 -142 R N 120.130 -143 Q H 7.470 -143 Q HA 4.370 -143 Q HB2 1.380 -143 Q HB3 1.150 -143 Q HE21 7.640 -143 Q HE22 8.140 -143 Q HG2 1.870 -143 Q HG3 2.330 -143 Q C 175.980 -143 Q CA 53.370 -143 Q CB 30.810 -143 Q CG 33.990 -143 Q N 118.430 -143 Q NE2 109.790 -144 Y H 8.480 -144 Y HA 4.650 -144 Y HB2 2.440 -144 Y HB3 3.190 -144 Y HD1 6.570 -144 Y HD2 6.570 -144 Y HE1 6.510 -144 Y HE2 6.510 -144 Y C 175.070 -144 Y CA 55.220 -144 Y CB 40.900 -144 Y CE1 119.400 -144 Y N 116.670 -145 L H 9.090 -145 L HA 4.380 -145 L HB2 1.940 -145 L HB3 1.780 -145 L HD1 0.820 -145 L HD2 0.820 -145 L HG 1.320 -145 L C 176.490 -145 L CA 55.850 -145 L CB 40.550 -145 L CD1 26.510 -145 L CD2 21.950 -145 L CG 28.160 -145 L N 126.940 -146 L H 9.590 -146 L HA 4.570 -146 L HB2 1.540 -146 L HB3 1.080 -146 L HD1 0.020 -146 L HD2 -0.050 -146 L HG 1.160 -146 L C 175.550 -146 L CA 52.420 -146 L CB 43.960 -146 L CD1 26.860 -146 L CD2 22.910 -146 L CG 26.160 -146 L N 130.310 -147 M H 7.650 -147 M HA 5.060 -147 M HB2 2.440 -147 M HB3 2.700 -147 M HE 1.910 -147 M HG2 1.720 -147 M HG3 2.070 -147 M CA 53.410 -147 M CB 31.890 -147 M CE 16.340 -147 M CG 32.840 -147 M N 121.460 -148 P HA 4.220 -148 P HB2 1.990 -148 P HB3 1.690 -148 P HD2 3.620 -148 P HD3 3.300 -148 P HG2 1.900 -148 P HG3 1.900 -148 P C 176.840 -148 P CA 64.820 -148 P CB 31.850 -148 P CD 49.870 -148 P CG 27.800 -149 G H 8.860 -149 G HA2 4.410 -149 G HA3 3.750 -149 G C 171.140 -149 G CA 44.460 -149 G N 112.990 -150 D H 8.050 -150 D HA 5.120 -150 D HB2 2.530 -150 D HB3 2.320 -150 D C 176.130 -150 D CA 54.660 -150 D N 117.710 -151 Y H 8.740 -151 Y HA 4.900 -151 Y HB2 3.750 -151 Y HB3 3.110 -151 Y HD1 7.030 -151 Y HD2 7.030 -151 Y HE1 6.930 -151 Y HE2 6.930 -151 Y C 175.120 -151 Y CA 56.710 -151 Y CB 38.950 -151 Y CD1 134.090 -151 Y CE1 117.740 -151 Y N 123.140 -152 R H 8.550 -152 R HA 3.730 -152 R HB2 1.850 -152 R HB3 1.630 -152 R HD2 2.920 -152 R HD3 2.870 -152 R HG2 1.000 -152 R HG3 1.350 -152 R C 174.060 -152 R CA 59.470 -152 R CB 30.910 -152 R CD 42.770 -152 R CG 28.650 -152 R N 124.150 -153 R H 7.720 -153 R HA 5.150 -153 R HB2 1.750 -153 R HB3 1.520 -153 R HD2 2.810 -153 R HD3 2.810 -153 R HG2 1.440 -153 R HG3 0.980 -153 R C 176.970 -153 R CA 54.040 -153 R CB 32.530 -153 R N 114.140 -154 Y H 7.410 -154 Y HA 1.000 -154 Y HB2 1.870 -154 Y HB3 2.070 -154 Y HD1 6.400 -154 Y HD2 6.400 -154 Y HE1 6.360 -154 Y HE2 6.360 -154 Y C 176.840 -154 Y CA 58.080 -154 Y CB 37.150 -154 Y CD1 133.790 -154 Y CE1 117.060 -154 Y N 119.840 -155 Q H 7.970 -155 Q HA 3.730 -155 Q HB2 1.680 -155 Q HB3 1.230 -155 Q HE21 7.100 -155 Q HE22 5.810 -155 Q HG2 1.840 -155 Q HG3 2.350 -155 Q C 180.120 -155 Q CA 59.360 -155 Q CB 26.680 -155 Q CG 34.290 -155 Q N 120.980 -155 Q NE2 108.290 -156 D H 7.910 -156 D HA 4.470 -156 D HB2 3.040 -156 D HB3 3.180 -156 D C 178.360 -156 D CA 56.850 -156 D CB 40.700 -156 D N 119.280 -157 W H 7.320 -157 W HA 5.320 -157 W HB2 3.290 -157 W HB3 2.670 -157 W HD1 5.970 -157 W HE1 9.740 -157 W HE3 6.950 -157 W HH2 6.380 -157 W HZ2 7.100 -157 W C 176.210 -157 W CA 57.120 -157 W CD1 127.310 -157 W CH2 123.090 -157 W CZ2 114.610 -157 W N 115.880 -157 W NE1 131.010 -158 G H 7.570 -158 G HA2 4.270 -158 G HA3 3.670 -158 G C 173.980 -158 G CA 45.620 -158 G N 107.210 -159 A H 6.370 -159 A HA 4.460 -159 A HB 0.860 -159 A C 177.970 -159 A CA 51.170 -159 A CB 21.920 -159 A N 121.600 -160 T H 8.890 -160 T HA 4.380 -160 T HB 4.450 -160 T HG2 1.180 -160 T C 174.410 -160 T CA 61.590 -160 T CB 69.480 -160 T CG2 21.750 -160 T N 109.150 -161 N H 7.450 -161 N HA 3.630 -161 N HB2 2.560 -161 N HB3 2.710 -161 N HD21 6.830 -161 N HD22 7.430 -161 N C 172.340 -161 N CA 52.130 -161 N CB 40.440 -161 N N 117.320 -161 N ND2 115.690 -162 A H 7.920 -162 A HA 3.890 -162 A HB 0.490 -162 A C 176.200 -162 A CA 51.430 -162 A CB 18.770 -162 A N 120.330 -163 R H 7.950 -163 R HA 4.230 -163 R HB2 1.750 -163 R HB3 1.860 -163 R HD2 3.170 -163 R HD3 3.100 -163 R HG2 1.620 -163 R HG3 1.530 -163 R C 177.090 -163 R CA 58.680 -163 R CB 30.020 -163 R CD 43.550 -163 R CG 27.840 -163 R N 119.330 -164 V H 7.230 -164 V HA 4.440 -164 V HB 1.660 -164 V HG1 0.770 -164 V HG2 0.770 -164 V C 174.810 -164 V CA 62.050 -164 V CB 36.770 -164 V CG1 22.630 -164 V N 122.530 -165 G H 9.020 -165 G HA2 4.950 -165 G HA3 3.200 -165 G C 174.630 -165 G CA 44.970 -165 G N 110.970 -166 S H 8.160 -166 S HA 4.230 -166 S HB2 3.810 -166 S HB3 3.810 -166 S CA 59.070 -166 S CB 64.150 -166 S N 112.870 -167 L H 8.790 -167 L HA 5.550 -167 L HB2 1.380 -167 L HB3 1.760 -167 L HD1 0.240 -167 L HD2 0.240 -167 L HG 1.520 -167 L CD1 26.810 -167 L CG 27.020 -168 R H 9.320 -168 R HA 4.790 -168 R HB2 1.550 -168 R HB3 1.550 -168 R HD2 2.610 -168 R HD3 2.340 -168 R HG2 1.310 -168 R HG3 1.130 -168 R CD 43.930 -168 R CG 25.860 -169 R H 8.460 -169 R HA 2.700 -169 R HB2 0.750 -169 R HB3 -1.020 -169 R HE 6.330 -169 R HG2 0.410 -169 R HG3 -1.050 -169 R CG 24.950 -169 R NE 83.500 -170 V H 8.080 -170 V HA 3.420 -170 V HB 1.710 -170 V HG1 0.200 -170 V HG2 0.760 -170 V CG1 20.830 -170 V CG2 22.120 -171 I H 7.620 -171 I HA 4.230 -171 I HB 1.340 -171 I HD1 0.450 -171 I HG12 0.660 -171 I HG13 0.880 -171 I HG2 0.490 -171 I CD1 12.990 -171 I CG1 27.160 -171 I CG2 17.070 -172 D H 8.720 -172 D HA 4.440 -172 D HB2 2.580 -172 D HB3 2.500 -173 F H 8.100 -173 F HA 4.540 -173 F HB2 3.110 -173 F HB3 2.840 -173 F HD1 7.150 -173 F HD2 7.150 -173 F CD1 131.590 -174 S H 7.890 -174 S HA 4.080 -174 S HB2 3.720 -174 S HB3 3.720 - -S2 -20 0.80738322731 S -59 0.78972856342 R -67 0.828710799029 Q -87 0.804386215253 S -88 0.839778587971 H -89 0.883446742964 R -90 0.905525243776 I -91 0.88849381594 R -92 0.868703340488 L -93 0.858322791623 Y -94 0.852552152986 E -95 0.860629260903 R -96 0.877860129431 E -97 0.911053161837 D -98 0.91758174295 Y -99 0.87982555038 R -100 0.8399533149 G -101 0.830280634126 Q -102 0.853210555451 M -103 0.867990903722 I -104 0.862433151488 E -105 0.840411629214 F -106 0.843252592286 T -107 0.83045670098 E -108 0.834243401472 D -109 0.796221963943 C -110 0.801751571613 S -111 0.793807527769 C -112 0.83646514201 L -113 0.849247100367 Q -114 0.863434468682 D -115 0.823146466634 R -116 0.769253617528 F -117 0.701254903613 R -118 0.703725725207 F -119 0.744111036758 N -120 0.829720043261 E -121 0.86402217233 I -122 0.87842599255 H -123 0.882624309579 S -124 0.883351644841 L -125 0.852328389417 N -126 0.802853423889 V -127 0.800004075443 L -128 0.821729063573 E -129 0.875620830808 G -130 0.873517392913 S -131 0.868126692407 W -132 0.85885876817 V -133 0.865289721102 L -134 0.874618323396 Y -135 0.866659145611 E -136 0.870037521232 L -137 0.881044520364 S -138 0.91376319962 N -139 0.922504787004 Y -140 0.901608149471 R -141 0.854385548087 G -142 0.832614861239 R -143 0.812654907108 Q -144 0.827603497792 Y -145 0.824266392844 L -146 0.837101734115 L -147 0.821775776289 M -148 0.816846155042 P -149 0.813781482814 G -150 0.826415256325 D -151 0.847141569585 Y -152 0.881939248716 R -153 0.917136784584 R -154 0.939617381094 Y -155 0.929668851246 Q -156 0.900042668467 D -157 0.853668265525 W -158 0.785743916561 G -159 0.779131643131 A -160 0.792602245044 T -161 0.850546879142 N -162 0.845547631352 A -163 0.840190526165 R -164 0.821071044896 V -165 0.818880123839 G -166 0.84507532234 S -167 0.893676023374 L -168 0.944464219772 R -169 0.950945144903 R -170 0.900792984926 V -171 0.762073637617 I -172 0.621056982912 D -173 0.53458657288 F -174 0.505748206833 S - -pH -6.20 diff --git a/train_model/shifts/A016_bmr7322.tab b/train_model/shifts/A016_bmr7322.tab deleted file mode 100644 index e3ded60..0000000 --- a/train_model/shifts/A016_bmr7322.tab +++ /dev/null @@ -1,1307 +0,0 @@ -DATA SEQUENCE SITDILSAEDIAAALQECQDPDTFEPQKFFQTSGLSKMSASQVKDIFRFIDNDQSGYLDGDELKYFLQKFQSDARELTESETKSLMDAADNDGDGKIGADEFQEMVHS - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 S HA 2.940 -1 S HB2 3.840 -1 S HB3 3.750 -1 S C 172.900 -1 S CA 57.080 -1 S CB 62.980 -2 I H 8.690 -2 I HA 3.480 -2 I HB 1.540 -2 I HG12 1.500 -2 I HG13 0.970 -2 I HG2 0.880 -2 I HD1 0.340 -2 I C 177.200 -2 I CA 65.890 -2 I CB 37.770 -2 I CG1 30.510 -2 I CG2 17.760 -2 I CD1 13.420 -2 I N 121.860 -3 T H 7.480 -3 T HA 4.580 -3 T HB 4.530 -3 T HG2 1.180 -3 T C 174.470 -3 T CA 62.830 -3 T CB 67.530 -3 T CG2 22.490 -3 T N 108.660 -4 D H 7.400 -4 D HA 4.750 -4 D HB2 2.840 -4 D HB3 2.840 -4 D C 176.030 -4 D CA 55.460 -4 D CB 41.360 -4 D N 117.960 -5 I H 7.470 -5 I HA 4.110 -5 I HB 1.720 -5 I HG12 1.640 -5 I HG13 1.080 -5 I HG2 1.060 -5 I HD1 1.010 -5 I C 176.030 -5 I CA 63.260 -5 I CB 40.960 -5 I CG1 27.460 -5 I CG2 18.260 -5 I CD1 14.660 -5 I N 118.890 -6 L H 7.930 -6 L HA 4.470 -6 L HB2 1.590 -6 L HB3 1.650 -6 L HG 1.740 -6 L HD1 0.940 -6 L HD2 1.050 -6 L C 176.030 -6 L CA 53.190 -6 L CB 43.560 -6 L CG 27.160 -6 L CD1 22.360 -6 L CD2 25.660 -6 L N 117.750 -7 S H 8.660 -7 S HA 4.620 -7 S HB2 4.070 -7 S HB3 3.930 -7 S C 176.810 -7 S CA 56.510 -7 S CB 63.690 -7 S N 113.760 -8 A H 9.410 -8 A HA 3.970 -8 A HB 1.500 -8 A C 180.330 -8 A CA 55.420 -8 A CB 18.270 -8 A N 131.060 -9 E H 8.620 -9 E HA 4.070 -9 E HB2 1.960 -9 E HB3 1.960 -9 E HG2 2.300 -9 E HG3 2.300 -9 E C 179.160 -9 E CA 59.500 -9 E CB 29.220 -9 E CG 36.460 -9 E N 117.960 -10 D H 7.370 -10 D HA 4.420 -10 D HB2 2.780 -10 D HB3 3.080 -10 D C 178.770 -10 D CA 56.980 -10 D CB 39.370 -10 D N 122.960 -11 I H 8.060 -11 I HA 3.190 -11 I HB 1.880 -11 I HG12 1.880 -11 I HG13 0.880 -11 I HG2 0.960 -11 I HD1 0.950 -11 I C 177.200 -11 I CA 65.990 -11 I CB 38.230 -11 I CG1 29.820 -11 I CG2 18.560 -11 I CD1 14.460 -11 I N 120.260 -12 A H 8.100 -12 A HA 4.040 -12 A HB 1.470 -12 A C 181.110 -12 A CA 55.300 -12 A CB 17.660 -12 A N 120.460 -13 A H 7.820 -13 A HA 4.060 -13 A HB 1.410 -13 A C 180.330 -13 A CA 54.890 -13 A CB 17.680 -13 A N 121.160 -14 A H 8.260 -14 A HA 3.900 -14 A HB 0.990 -14 A C 180.720 -14 A CA 54.430 -14 A CB 18.370 -14 A N 123.360 -15 L H 8.460 -15 L HA 4.330 -15 L HB2 1.510 -15 L HB3 1.920 -15 L HG 1.940 -15 L HD1 0.980 -15 L HD2 0.910 -15 L C 180.720 -15 L CA 56.770 -15 L CB 40.920 -15 L CG 27.260 -15 L CD1 25.260 -15 L CD2 27.360 -15 L N 118.580 -16 Q H 8.360 -16 Q HA 4.050 -16 Q HB2 2.140 -16 Q HB3 2.140 -16 Q HG2 2.380 -16 Q HG3 2.430 -16 Q HE21 7.450 -16 Q HE22 6.760 -16 Q C 179.150 -16 Q CA 58.910 -16 Q CB 28.060 -16 Q CG 33.770 -16 Q N 121.560 -16 Q NE2 111.680 -17 E H 7.630 -17 E HA 4.220 -17 E HB2 2.100 -17 E HB3 2.220 -17 E HG2 2.350 -17 E HG3 2.350 -17 E C 176.810 -17 E CA 57.700 -17 E CB 30.160 -17 E CG 36.310 -17 E N 116.370 -18 C H 7.410 -18 C HA 5.690 -18 C HB2 2.840 -18 C HB3 3.190 -18 C C 174.470 -18 C CA 54.630 -18 C CB 27.760 -18 C N 112.760 -19 Q H 7.160 -19 Q HA 4.150 -19 Q HB2 2.070 -19 Q HB3 2.260 -19 Q HG2 2.430 -19 Q HG3 2.380 -19 Q HE21 7.600 -19 Q HE22 6.830 -19 Q C 176.810 -19 Q CA 59.370 -19 Q CB 29.170 -19 Q CG 33.530 -19 Q N 123.060 -19 Q NE2 111.800 -20 D H 8.330 -20 D HA 4.970 -20 D HB2 2.570 -20 D HB3 2.570 -20 D C 174.080 -20 D CA 52.830 -20 D CB 39.660 -20 D N 118.460 -21 P HA 3.990 -21 P HB2 1.870 -21 P HB3 2.170 -21 P HG2 2.000 -21 P HG3 2.000 -21 P HD2 3.650 -21 P HD3 3.980 -21 P C 175.640 -21 P CA 64.470 -21 P CB 31.760 -21 P CG 27.870 -21 P CD 50.360 -22 D H 7.460 -22 D HA 4.430 -22 D HB2 2.950 -22 D HB3 2.950 -22 D C 176.030 -22 D CA 58.560 -22 D CB 38.230 -22 D N 114.860 -23 T H 7.320 -23 T HA 4.580 -23 T HB 4.450 -23 T HG2 1.130 -23 T C 176.810 -23 T CA 62.520 -23 T CB 70.820 -23 T CG2 21.460 -23 T N 104.160 -24 F H 9.190 -24 F HA 4.460 -24 F HB2 2.820 -24 F HB3 2.930 -24 F HD1 7.220 -24 F HD2 7.220 -24 F HE1 6.750 -24 F HE2 6.750 -24 F C 174.080 -24 F CA 59.060 -24 F CB 39.260 -24 F CD1 131.660 -24 F CD2 131.660 -24 F N 124.660 -25 E H 8.000 -25 E HA 4.460 -25 E HB2 1.910 -25 E HB3 1.620 -25 E HG2 2.090 -25 E HG3 2.090 -25 E C 173.690 -25 E CA 52.380 -25 E CB 32.250 -25 E CG 35.860 -25 E N 129.560 -26 P HA 2.880 -26 P HB2 1.750 -26 P HB3 1.750 -26 P HG2 1.600 -26 P HG3 1.930 -26 P HD2 3.730 -26 P HD3 3.300 -26 P C 175.250 -26 P CA 65.920 -26 P CB 31.650 -26 P CG 26.950 -26 P CD 50.320 -27 Q H 8.400 -27 Q HA 3.800 -27 Q HB2 1.990 -27 Q HB3 1.990 -27 Q HG2 2.370 -27 Q HG3 2.440 -27 Q HE21 7.800 -27 Q HE22 6.930 -27 Q C 178.770 -27 Q CA 59.690 -27 Q CB 27.680 -27 Q CG 34.170 -27 Q N 112.840 -27 Q NE2 112.800 -28 K H 6.840 -28 K HA 3.950 -28 K HB2 1.810 -28 K HB3 1.730 -28 K HG2 1.370 -28 K HG3 1.370 -28 K HD2 1.570 -28 K HD3 1.570 -28 K HE2 2.850 -28 K HE3 2.850 -28 K C 177.590 -28 K CA 59.040 -28 K CB 32.390 -28 K CG 24.400 -28 K CD 29.260 -28 K CE 42.100 -28 K N 118.760 -29 F H 7.740 -29 F HA 4.310 -29 F HB2 2.460 -29 F HB3 2.740 -29 F HD1 7.160 -29 F HD2 7.160 -29 F HE1 6.610 -29 F HE2 6.610 -29 F C 180.720 -29 F CA 61.670 -29 F CB 40.010 -29 F CE1 131.160 -29 F CE2 131.160 -29 F N 119.060 -30 F H 8.990 -30 F HA 4.370 -30 F HB2 3.240 -30 F HB3 3.240 -30 F HD1 7.260 -30 F HD2 7.260 -30 F HE1 7.160 -30 F HE2 7.160 -30 F C 177.200 -30 F CA 58.380 -30 F CB 36.510 -30 F CD1 131.560 -30 F CD2 131.560 -30 F CE1 130.560 -30 F CE2 130.560 -30 F N 119.860 -31 Q H 7.850 -31 Q HA 4.350 -31 Q HB2 2.170 -31 Q HB3 2.230 -31 Q HG2 2.380 -31 Q HG3 2.450 -31 Q HE21 7.570 -31 Q HE22 6.800 -31 Q C 179.550 -31 Q CA 58.220 -31 Q CB 28.440 -31 Q CG 33.300 -31 Q N 118.960 -31 Q NE2 111.960 -32 T H 9.340 -32 T HA 3.680 -32 T HB 3.730 -32 T HG2 0.950 -32 T C 176.030 -32 T CA 66.260 -32 T CB 67.800 -32 T CG2 22.340 -32 T N 120.160 -33 S H 7.950 -33 S HA 3.400 -33 S HB2 2.700 -33 S HB3 3.400 -33 S C 173.300 -33 S CA 61.050 -33 S CB 63.550 -33 S N 110.260 -34 G H 7.070 -34 G HA2 4.410 -34 G HA3 3.840 -34 G C 175.100 -34 G CA 45.090 -34 G N 106.360 -35 L H 7.950 -35 L HA 3.910 -35 L HB2 1.290 -35 L HB3 2.010 -35 L HG 1.860 -35 L HD1 1.160 -35 L HD2 1.310 -35 L C 178.380 -35 L CA 58.790 -35 L CB 42.710 -35 L CG 28.860 -35 L CD1 26.260 -35 L CD2 26.260 -35 L N 123.860 -36 S H 8.010 -36 S HA 3.980 -36 S HB2 4.050 -36 S HB3 3.680 -36 S C 174.860 -36 S CA 60.710 -36 S CB 63.410 -36 S N 109.360 -37 K H 7.220 -37 K HA 4.500 -37 K HB2 1.800 -37 K HB3 1.940 -37 K HG2 1.430 -37 K HG3 1.430 -37 K HD2 1.640 -37 K HD3 1.690 -37 K HE2 2.980 -37 K HE3 2.980 -37 K C 177.200 -37 K CA 55.630 -37 K CB 33.000 -37 K CG 24.780 -37 K CD 29.460 -37 K CE 42.260 -37 K N 118.560 -38 M H 7.260 -38 M HA 4.610 -38 M HB2 2.070 -38 M HB3 2.230 -38 M HG2 2.570 -38 M HG3 2.810 -38 M HE 2.050 -38 M C 176.810 -38 M CA 54.710 -38 M CB 34.870 -38 M CG 33.260 -38 M CE 19.430 -38 M N 119.260 -39 S H 9.310 -39 S HA 4.480 -39 S HB2 4.040 -39 S HB3 4.350 -39 S C 174.470 -39 S CA 57.360 -39 S CB 65.100 -39 S N 119.060 -40 A H 8.960 -40 A HA 4.100 -40 A HB 1.400 -40 A C 180.330 -40 A CA 55.840 -40 A CB 17.960 -40 A N 123.260 -41 S H 8.430 -41 S HA 4.060 -41 S HB2 3.860 -41 S HB3 3.860 -41 S C 177.200 -41 S CA 61.710 -41 S CB 62.500 -41 S N 112.060 -42 Q H 7.590 -42 Q HA 4.290 -42 Q HB2 2.010 -42 Q HB3 2.480 -42 Q HG2 2.460 -42 Q HG3 2.460 -42 Q HE21 7.730 -42 Q HE22 6.950 -42 Q C 179.160 -42 Q CA 59.160 -42 Q CB 29.960 -42 Q CG 35.110 -42 Q N 122.060 -42 Q NE2 113.200 -43 V H 8.660 -43 V HA 3.550 -43 V HB 2.190 -43 V HG1 0.920 -43 V HG2 0.950 -43 V C 177.980 -43 V CA 67.560 -43 V CB 31.100 -43 V CG1 23.060 -43 V CG2 24.930 -43 V N 119.360 -44 K H 7.970 -44 K HA 4.020 -44 K HB2 1.890 -44 K HB3 1.890 -44 K HG2 1.320 -44 K HG3 1.580 -44 K HD2 1.610 -44 K HD3 1.610 -44 K HE2 2.830 -44 K HE3 2.830 -44 K C 179.160 -44 K CA 60.200 -44 K CB 31.960 -44 K CG 25.860 -44 K CD 29.460 -44 K CE 42.190 -44 K N 119.860 -45 D H 7.710 -45 D HA 4.370 -45 D HB2 2.520 -45 D HB3 2.950 -45 D C 178.770 -45 D CA 57.340 -45 D CB 40.510 -45 D N 120.160 -46 I H 8.280 -46 I HA 3.770 -46 I HB 2.350 -46 I HG12 2.020 -46 I HG13 1.260 -46 I HG2 1.070 -46 I HD1 0.960 -46 I C 177.590 -46 I CA 64.910 -46 I CB 37.400 -46 I CG1 30.260 -46 I CG2 17.010 -46 I CD1 13.960 -46 I N 120.160 -47 F H 8.770 -47 F HA 3.430 -47 F HB2 2.970 -47 F HB3 3.210 -47 F HD1 6.540 -47 F HD2 6.540 -47 F HE1 6.790 -47 F HE2 6.790 -47 F C 176.420 -47 F CA 62.120 -47 F CB 38.440 -47 F N 120.460 -48 R H 7.540 -48 R HA 3.940 -48 R HB2 1.700 -48 R HB3 1.640 -48 R HG2 1.540 -48 R HG3 1.700 -48 R HD2 3.060 -48 R HD3 3.060 -48 R HE 7.140 -48 R C 178.380 -48 R CA 58.750 -48 R CB 29.770 -48 R CG 28.000 -48 R CD 43.330 -48 R N 115.660 -48 R NE 120.900 -49 F H 7.460 -49 F HA 4.350 -49 F HB2 2.890 -49 F HB3 3.200 -49 F HD1 7.060 -49 F HD2 7.060 -49 F HE1 6.470 -49 F HE2 6.470 -49 F C 176.810 -49 F CA 59.800 -49 F CB 39.060 -49 F N 114.860 -50 I H 7.380 -50 I HA 3.590 -50 I HB 1.340 -50 I HG12 1.260 -50 I HG13 0.570 -50 I HG2 0.590 -50 I HD1 0.410 -50 I C 175.640 -50 I CA 62.800 -50 I CB 37.670 -50 I CG1 27.660 -50 I CG2 18.020 -50 I CD1 13.970 -50 I N 118.560 -51 D H 7.430 -51 D HA 4.210 -51 D HB2 2.210 -51 D HB3 1.530 -51 D C 176.810 -51 D CA 52.270 -51 D CB 39.230 -51 D N 119.560 -52 N H 8.060 -52 N HA 4.260 -52 N HB2 2.700 -52 N HB3 2.700 -52 N HD21 7.690 -52 N HD22 6.930 -52 N C 176.420 -52 N CA 56.060 -52 N CB 38.680 -52 N N 121.160 -52 N ND2 114.100 -53 D H 8.340 -53 D HA 4.510 -53 D HB2 2.780 -53 D HB3 2.780 -53 D C 176.030 -53 D CA 53.410 -53 D CB 39.670 -53 D N 117.060 -54 Q H 7.860 -54 Q HA 3.840 -54 Q HB2 2.140 -54 Q HB3 2.140 -54 Q HG2 2.230 -54 Q HG3 2.230 -54 Q HE21 7.490 -54 Q HE22 6.800 -54 Q C 176.420 -54 Q CA 56.800 -54 Q CB 26.310 -54 Q CG 34.460 -54 Q N 115.460 -54 Q NE2 114.300 -55 S H 8.950 -55 S HA 4.280 -55 S HB2 3.710 -55 S HB3 3.880 -55 S C 176.200 -55 S CA 59.590 -55 S CB 64.300 -55 S N 117.260 -56 G H 10.560 -56 G HA2 4.220 -56 G HA3 3.470 -56 G C 172.910 -56 G CA 44.980 -56 G N 114.660 -57 Y H 7.730 -57 Y HA 5.350 -57 Y HB2 2.560 -57 Y HB3 2.850 -57 Y HD1 6.780 -57 Y HD2 6.780 -57 Y HE1 6.820 -57 Y HE2 6.820 -57 Y C 173.690 -57 Y CA 56.320 -57 Y CB 41.860 -57 Y CD1 133.860 -57 Y CD2 133.860 -57 Y CE1 117.960 -57 Y CE2 117.960 -57 Y N 115.660 -58 L H 9.120 -58 L HA 4.720 -58 L HB2 1.430 -58 L HB3 1.740 -58 L HG 1.740 -58 L HD1 0.730 -58 L HD2 0.490 -58 L C 176.030 -58 L CA 53.230 -58 L CB 42.920 -58 L CG 26.660 -58 L CD1 25.060 -58 L CD2 22.960 -58 L N 119.360 -59 D H 8.570 -59 D HA 4.880 -59 D HB2 2.710 -59 D HB3 2.920 -59 D C 177.200 -59 D CA 52.870 -59 D CB 42.750 -59 D N 123.560 -60 G H 8.710 -60 G HA2 3.950 -60 G HA3 3.620 -60 G C 176.810 -60 G CA 47.780 -60 G N 108.160 -61 D H 8.450 -61 D HA 4.470 -61 D HB2 2.740 -61 D HB3 2.740 -61 D C 177.590 -61 D CA 56.520 -61 D CB 40.420 -61 D N 120.560 -62 E H 7.990 -62 E HA 4.450 -62 E HB2 2.230 -62 E HB3 2.230 -62 E HG2 2.480 -62 E HG3 2.480 -62 E C 179.550 -62 E CA 57.030 -62 E CB 30.360 -62 E CG 36.360 -62 E N 117.260 -63 L H 7.810 -63 L HA 4.000 -63 L HB2 1.250 -63 L HB3 1.840 -63 L HG 1.900 -63 L HD1 0.840 -63 L HD2 0.740 -63 L C 177.980 -63 L CA 57.640 -63 L CB 41.630 -63 L CG 26.260 -63 L CD1 25.960 -63 L CD2 22.760 -63 L N 119.760 -64 K H 7.770 -64 K HA 3.850 -64 K HB2 1.330 -64 K HB3 1.560 -64 K HG2 0.490 -64 K HG3 0.770 -64 K HD2 1.430 -64 K HD3 1.430 -64 K HE2 2.770 -64 K HE3 2.770 -64 K C 177.980 -64 K CA 58.670 -64 K CB 31.170 -64 K CG 22.840 -64 K CD 29.260 -64 K CE 41.660 -64 K N 116.760 -65 Y H 7.470 -65 Y HA 4.620 -65 Y HB2 2.750 -65 Y HB3 3.540 -65 Y HD1 7.150 -65 Y HD2 7.150 -65 Y HE1 6.850 -65 Y HE2 6.850 -65 Y C 176.030 -65 Y CA 56.880 -65 Y CB 37.230 -65 Y CD1 132.260 -65 Y CD2 132.260 -65 Y CE1 117.960 -65 Y CE2 117.960 -65 Y N 119.060 -66 F H 7.720 -66 F HA 4.090 -66 F HB2 2.450 -66 F HB3 3.510 -66 F HD1 6.810 -66 F HD2 6.810 -66 F HE1 7.080 -66 F HE2 7.080 -66 F C 177.200 -66 F CA 62.580 -66 F CB 41.710 -66 F CD1 131.760 -66 F CD2 131.760 -66 F CE1 130.560 -66 F CE2 130.560 -66 F N 120.160 -67 L H 8.580 -67 L HA 3.830 -67 L HB2 1.230 -67 L HB3 1.920 -67 L HG 1.330 -67 L HD1 0.690 -67 L HD2 0.240 -67 L C 180.720 -67 L CA 57.570 -67 L CB 40.860 -67 L CG 26.260 -67 L CD1 25.060 -67 L CD2 21.660 -67 L N 111.760 -68 Q H 7.260 -68 Q HA 4.660 -68 Q HB2 2.050 -68 Q HB3 2.240 -68 Q HG2 2.310 -68 Q HG3 2.510 -68 Q HE21 7.620 -68 Q HE22 6.900 -68 Q C 177.980 -68 Q CA 55.910 -68 Q CB 26.760 -68 Q CG 34.130 -68 Q N 115.660 -68 Q NE2 113.100 -69 K H 7.340 -69 K HA 3.930 -69 K HB2 1.270 -69 K HB3 1.570 -69 K HG2 1.340 -69 K HG3 1.660 -69 K HD2 1.510 -69 K HD3 1.510 -69 K HE2 2.870 -69 K HE3 2.870 -69 K C 176.420 -69 K CA 55.290 -69 K CB 30.390 -69 K CG 23.610 -69 K CD 27.060 -69 K CE 42.620 -69 K N 115.360 -70 F H 7.600 -70 F HA 4.090 -70 F HB2 2.990 -70 F HB3 3.220 -70 F HD1 7.130 -70 F HD2 7.130 -70 F HE1 6.480 -70 F HE2 6.480 -70 F C 175.640 -70 F CA 59.830 -70 F CB 38.870 -70 F N 115.660 -71 Q H 7.600 -71 Q HA 4.310 -71 Q HB2 1.820 -71 Q HB3 1.920 -71 Q HG2 2.380 -71 Q HG3 2.430 -71 Q HE21 8.060 -71 Q HE22 6.740 -71 Q C 176.420 -71 Q CA 56.870 -71 Q CB 32.560 -71 Q CG 33.560 -71 Q N 119.260 -71 Q NE2 112.800 -72 S H 8.820 -72 S HA 4.340 -72 S HB2 3.880 -72 S HB3 3.880 -72 S C 174.080 -72 S CA 62.050 -72 S CB 63.150 -72 S N 121.560 -73 D H 8.110 -73 D HA 4.660 -73 D HB2 2.600 -73 D HB3 2.880 -73 D C 176.030 -73 D CA 53.560 -73 D CB 39.750 -73 D N 117.760 -74 A H 7.690 -74 A HA 4.240 -74 A HB 1.380 -74 A C 176.420 -74 A CA 51.970 -74 A CB 21.360 -74 A N 121.660 -75 R H 8.360 -75 R HA 4.440 -75 R HB2 1.850 -75 R HB3 1.950 -75 R HG2 1.240 -75 R HG3 1.450 -75 R HD2 3.000 -75 R HD3 3.260 -75 R HE 6.560 -75 R C 176.030 -75 R CA 54.890 -75 R CB 30.160 -75 R CG 26.960 -75 R CD 42.970 -75 R N 117.060 -75 R NE 120.100 -76 E H 8.300 -76 E HA 4.140 -76 E HB2 1.730 -76 E HB3 1.840 -76 E HG2 2.100 -76 E HG3 2.350 -76 E C 178.380 -76 E CA 56.150 -76 E CB 31.040 -76 E CG 36.780 -76 E N 116.460 -77 L H 8.510 -77 L HA 4.520 -77 L HB2 1.400 -77 L HB3 1.640 -77 L HG 1.540 -77 L HD1 0.260 -77 L HD2 0.130 -77 L C 178.380 -77 L CA 54.120 -77 L CB 42.890 -77 L CG 26.960 -77 L CD1 26.060 -77 L CD2 22.360 -77 L N 121.760 -78 T H 9.840 -78 T HA 4.340 -78 T HB 4.820 -78 T HG2 1.310 -78 T C 176.030 -78 T CA 60.430 -78 T CB 70.920 -78 T CG2 21.760 -78 T N 113.760 -79 E H 9.070 -79 E HA 4.090 -79 E HB2 2.050 -79 E HB3 2.050 -79 E HG2 2.260 -79 E HG3 2.350 -79 E C 179.550 -79 E CA 59.850 -79 E CB 29.150 -79 E CG 36.540 -79 E N 121.260 -80 S H 8.600 -80 S HA 4.200 -80 S HB2 3.900 -80 S HB3 3.900 -80 S C 177.590 -80 S CA 61.760 -80 S CB 62.500 -80 S N 115.060 -81 E H 7.750 -81 E HA 4.200 -81 E HB2 1.850 -81 E HB3 2.560 -81 E HG2 2.830 -81 E HG3 2.550 -81 E C 179.940 -81 E CA 58.700 -81 E CB 31.240 -81 E CG 38.440 -81 E N 123.360 -82 T H 8.880 -82 T HA 3.630 -82 T HB 4.110 -82 T HG2 1.000 -82 T C 177.200 -82 T CA 67.260 -82 T CB 67.860 -82 T CG2 22.460 -82 T N 114.360 -83 K H 7.840 -83 K HA 4.010 -83 K HB2 1.960 -83 K HB3 1.960 -83 K HG2 1.420 -83 K HG3 1.470 -83 K HD2 1.710 -83 K HD3 1.710 -83 K HE2 3.000 -83 K HE3 3.000 -83 K C 178.380 -83 K CA 59.380 -83 K CB 31.730 -83 K CG 24.900 -83 K CD 28.860 -83 K CE 42.350 -83 K N 123.060 -84 S H 7.810 -84 S HA 4.290 -84 S HB2 3.960 -84 S HB3 4.010 -84 S C 177.200 -84 S CA 61.610 -84 S CB 62.670 -84 S N 114.660 -85 L H 7.550 -85 L HA 4.040 -85 L HB2 1.590 -85 L HB3 1.690 -85 L HG 1.450 -85 L HD1 0.490 -85 L HD2 0.400 -85 L C 176.810 -85 L CA 58.260 -85 L CB 42.530 -85 L CG 27.410 -85 L CD1 24.460 -85 L CD2 24.780 -85 L N 123.460 -86 M H 7.850 -86 M HA 4.060 -86 M HB2 2.100 -86 M HB3 2.160 -86 M HG2 2.460 -86 M HG3 2.600 -86 M HE 1.930 -86 M C 179.160 -86 M CA 58.250 -86 M CB 32.260 -86 M CG 32.560 -86 M CE 17.030 -86 M N 117.060 -87 D H 8.840 -87 D HA 4.410 -87 D HB2 2.670 -87 D HB3 2.670 -87 D C 178.380 -87 D CA 56.320 -87 D CB 40.460 -87 D N 118.660 -88 A H 7.540 -88 A HA 4.230 -88 A HB 1.580 -88 A C 177.980 -88 A CA 53.470 -88 A CB 18.080 -88 A N 121.160 -89 A H 7.550 -89 A HA 4.330 -89 A HB 1.460 -89 A C 177.200 -89 A CA 52.220 -89 A CB 20.360 -89 A N 119.660 -90 D H 8.250 -90 D HA 4.580 -90 D HB2 2.540 -90 D HB3 2.900 -90 D C 175.640 -90 D CA 53.960 -90 D CB 39.860 -90 D N 118.460 -91 N H 8.380 -91 N HA 4.720 -91 N HB2 2.660 -91 N HB3 2.990 -91 N HD21 7.700 -91 N HD22 6.880 -91 N C 176.030 -91 N CA 53.560 -91 N CB 39.640 -91 N N 119.860 -91 N ND2 113.100 -92 D H 8.700 -92 D HA 4.540 -92 D HB2 2.670 -92 D HB3 2.770 -92 D C 176.810 -92 D CA 54.760 -92 D CB 40.460 -92 D N 119.560 -93 G H 8.230 -93 G HA2 4.000 -93 G HA3 3.890 -93 G C 174.860 -93 G CA 46.060 -93 G N 107.960 -94 D H 8.190 -94 D HA 4.510 -94 D HB2 2.600 -94 D HB3 2.770 -94 D C 177.200 -94 D CA 53.980 -94 D CB 40.670 -94 D N 120.060 -95 G H 8.750 -95 G HA2 3.930 -95 G HA3 3.770 -95 G C 173.300 -95 G CA 46.080 -95 G N 109.060 -96 K H 7.700 -96 K HA 4.820 -96 K HB2 1.470 -96 K HB3 1.510 -96 K HG2 0.980 -96 K HG3 1.050 -96 K HD2 2.430 -96 K HD3 2.430 -96 K HE2 3.510 -96 K HE3 3.510 -96 K C 175.640 -96 K CA 54.830 -96 K CB 35.130 -96 K CG 24.170 -96 K CD 29.130 -96 K CE 41.870 -96 K N 117.160 -97 I H 8.860 -97 I HA 4.370 -97 I HB 1.970 -97 I HG12 1.660 -97 I HG13 0.950 -97 I HG2 1.110 -97 I HD1 0.820 -97 I C 175.640 -97 I CA 61.370 -97 I CB 40.230 -97 I CG1 26.760 -97 I CG2 17.780 -97 I CD1 14.160 -97 I N 120.860 -98 G H 8.700 -98 G HA2 4.790 -98 G HA3 3.770 -98 G C 175.640 -98 G CA 44.190 -98 G N 115.760 -99 A H 7.980 -99 A HA 2.510 -99 A HB 0.950 -99 A C 180.330 -99 A CA 55.450 -99 A CB 18.470 -99 A N 122.460 -100 D H 8.480 -100 D HA 4.290 -100 D HB2 2.610 -100 D HB3 2.510 -100 D C 179.160 -100 D CA 57.260 -100 D CB 39.590 -100 D N 116.660 -101 E H 7.950 -101 E HA 4.080 -101 E HB2 2.030 -101 E HB3 2.420 -101 E HG2 2.350 -101 E HG3 2.670 -101 E C 179.550 -101 E CA 59.850 -101 E CB 29.110 -101 E CG 37.630 -101 E N 120.760 -102 F H 8.740 -102 F HA 4.150 -102 F HB2 2.960 -102 F HB3 2.960 -102 F HD1 7.180 -102 F HD2 7.180 -102 F HE1 7.300 -102 F HE2 7.300 -102 F C 176.030 -102 F CA 61.350 -102 F CB 40.010 -102 F CE1 130.660 -102 F CE2 130.660 -102 F N 121.660 -103 Q H 7.940 -103 Q HA 3.710 -103 Q HB2 2.120 -103 Q HB3 2.250 -103 Q HG2 2.300 -103 Q HG3 2.420 -103 Q HE21 7.520 -103 Q HE22 6.870 -103 Q C 177.590 -103 Q CA 59.210 -103 Q CB 27.700 -103 Q CG 33.750 -103 Q N 116.560 -103 Q NE2 110.300 -104 E H 7.530 -104 E HA 4.000 -104 E HB2 2.050 -104 E HB3 2.050 -104 E HG2 2.370 -104 E HG3 2.320 -104 E C 179.160 -104 E CA 58.460 -104 E CB 29.150 -104 E CG 35.420 -104 E N 116.760 -105 M H 8.040 -105 M HA 4.090 -105 M HB2 2.040 -105 M HB3 2.040 -105 M HG2 2.230 -105 M HG3 2.520 -105 M HE 1.980 -105 M C 177.980 -105 M CA 58.480 -105 M CB 32.900 -105 M CG 30.570 -105 M CE 16.710 -105 M N 118.460 -106 V H 7.170 -106 V HA 3.100 -106 V HB 1.320 -106 V HG1 -0.110 -106 V HG2 -0.320 -106 V C 176.030 -106 V CA 63.260 -106 V CB 30.840 -106 V CG1 19.470 -106 V CG2 21.050 -106 V N 112.860 -107 H H 7.070 -107 H HA 4.810 -107 H HB2 3.060 -107 H HB3 3.420 -107 H HD2 7.430 -107 H C 173.690 -107 H CA 55.140 -107 H CB 29.240 -107 H CD2 119.960 -107 H N 116.460 -108 S H 7.600 -108 S HA 4.250 -108 S HB2 3.940 -108 S HB3 3.940 -108 S C 179.160 -108 S CA 60.740 -108 S CB 64.830 -108 S N 122.060 - -S2 -1 0.684643822371 S -2 0.695732101282 I -3 0.728503560635 T -4 0.767619695392 D -5 0.802275399268 I -6 0.831685369082 L -7 0.856228174409 S -8 0.886728712419 A -9 0.901610660289 E -10 0.913936909634 D -11 0.912635768153 I -12 0.902454895771 A -13 0.879511570449 A -14 0.863127209394 A -15 0.848322867044 L -16 0.860643168062 Q -17 0.87160344146 E -18 0.886306507475 C -19 0.860125199227 Q -20 0.848364707162 D -21 0.845172443015 P -22 0.863014312711 D -23 0.846511999045 T -24 0.845508350779 F -25 0.857127813388 E -26 0.896657079602 P -27 0.912186992134 Q -28 0.903213985132 K -29 0.889324643768 F -30 0.879143516276 F -31 0.890939623572 Q -32 0.899081552175 T -33 0.895439580569 S -34 0.8669907828 G -35 0.846871040918 L -36 0.822851183974 S -37 0.785834557278 K -38 0.773338244582 M -39 0.788839904776 S -40 0.84328648424 A -41 0.878185588989 S -42 0.896416362879 Q -43 0.906846947485 V -44 0.908923708474 K -45 0.912083198971 D -46 0.907307876464 I -47 0.905459845048 F -48 0.887117739006 R -49 0.865819748182 F -50 0.850377455111 I -51 0.836552835805 D -52 0.822902366442 N -53 0.786229806146 D -54 0.780713899427 Q -55 0.79630472229 S -56 0.843849232305 G -57 0.86943934156 Y -58 0.865838021853 L -59 0.85454744184 D -60 0.850675659817 G -61 0.855174617341 D -62 0.855390314007 E -63 0.843791899116 L -64 0.847487019688 K -65 0.860957940126 Y -66 0.886938111415 F -67 0.89248468046 L -68 0.877882581695 Q -69 0.84497743646 K -70 0.822123166861 F -71 0.793230565173 Q -72 0.784794746471 S -73 0.756388740587 D -74 0.753947037718 A -75 0.737842504066 R -76 0.747584156335 E -77 0.770976123096 L -78 0.81764428593 T -79 0.866923366099 E -80 0.894111938708 S -81 0.904872472296 E -82 0.906520683648 T -83 0.888657501885 K -84 0.87769817111 S -85 0.872390680676 L -86 0.875683871663 M -87 0.853482577296 D -88 0.766187847182 A -89 0.660603962094 A -90 0.611015369669 D -91 0.587323421171 N -92 0.631811538729 D -93 0.637320048188 G -94 0.702736468545 D -95 0.719142501463 G -96 0.78245987511 K -97 0.814040855719 I -98 0.871997346994 G -99 0.907714692599 A -100 0.914878937001 D -101 0.905644368335 E -102 0.891687798292 F -103 0.890618440648 Q -104 0.889789997709 E -105 0.876657004577 M -106 0.855868413677 V -107 0.842578960284 H -108 0.839345029607 S - -pH -6.00 diff --git a/train_model/shifts/A017_bmr15517.tab b/train_model/shifts/A017_bmr15517.tab deleted file mode 100644 index bd24bc9..0000000 --- a/train_model/shifts/A017_bmr15517.tab +++ /dev/null @@ -1,1279 +0,0 @@ -DATA SEQUENCE SMTDLLSAEDIKKAIGAFTAADSFDHKKFFQMVGLKKKSADDVKKVFHILDKDKSGFIEEDELGSILKGFSSDARDLSAKETKTLMAAGDKDGDGKIGVEEFSTLVAES - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 S C 178.250 -2 M HA 4.430 -2 M HB2 2.130 -2 M HB3 2.210 -2 M HG2 2.620 -2 M HG3 2.510 -2 M C 178.250 -2 M CA 57.500 -2 M CB 31.800 -2 M CG 32.300 -3 T H 7.790 -3 T HA 4.910 -3 T HB 4.590 -3 T HG2 1.290 -3 T C 175.350 -3 T CA 62.830 -3 T CB 67.820 -3 T CG2 22.300 -3 T N 106.600 -4 D H 7.620 -4 D HA 4.650 -4 D HB2 2.770 -4 D HB3 2.770 -4 D C 176.350 -4 D CA 55.750 -4 D CB 41.100 -4 D N 119.000 -5 L H 7.460 -5 L HA 4.370 -5 L HB2 1.840 -5 L HB3 1.270 -5 L HD1 0.860 -5 L HD2 0.830 -5 L HG 1.570 -5 L C 175.450 -5 L CA 56.200 -5 L CB 45.270 -5 L CD1 26.400 -5 L CD2 23.500 -5 L CG 27.240 -5 L N 119.200 -6 L H 7.930 -6 L HA 4.720 -6 L HB2 1.620 -6 L HB3 1.620 -6 L HD1 1.210 -6 L HD2 0.920 -6 L HG 1.590 -6 L C 175.150 -6 L CA 52.200 -6 L CB 45.000 -6 L CD1 27.080 -6 L CD2 22.400 -6 L CG 26.900 -6 L N 118.330 -7 S H 8.450 -7 S HA 4.550 -7 S HB2 4.120 -7 S HB3 3.940 -7 S C 176.750 -7 S CA 57.200 -7 S CB 63.600 -7 S N 113.700 -8 A H 9.270 -8 A HA 4.020 -8 A HB 1.550 -8 A C 180.250 -8 A CA 55.470 -8 A CB 18.400 -8 A N 130.280 -9 E H 8.440 -9 E HA 4.060 -9 E HB2 1.980 -9 E HB3 1.980 -9 E HG2 2.310 -9 E HG3 2.310 -9 E C 178.850 -9 E CA 59.100 -9 E CB 29.270 -9 E CG 36.130 -9 E N 117.700 -10 D H 7.340 -10 D HA 4.460 -10 D HB2 2.890 -10 D HB3 2.890 -10 D C 178.750 -10 D CA 57.000 -10 D CB 39.400 -10 D N 121.300 -11 I H 8.310 -11 I HA 3.600 -11 I HB 1.950 -11 I HD1 0.970 -11 I HG12 0.870 -11 I HG13 0.870 -11 I HG2 1.010 -11 I C 176.650 -11 I CA 66.520 -11 I CB 38.720 -11 I CD1 14.100 -11 I CG1 30.000 -11 I CG2 18.400 -11 I N 119.900 -12 K H 7.940 -12 K HA 3.960 -12 K HB2 1.910 -12 K HB3 1.910 -12 K HD2 1.680 -12 K HD3 1.680 -12 K HE2 2.940 -12 K HE3 2.940 -12 K HG2 1.400 -12 K HG3 1.540 -12 K C 180.250 -12 K CA 59.800 -12 K CB 32.400 -12 K CD 29.500 -12 K CE 42.000 -12 K CG 25.000 -12 K N 118.400 -13 K H 7.770 -13 K HA 3.950 -13 K HB2 1.910 -13 K HB3 1.910 -13 K HD2 1.680 -13 K HD3 1.680 -13 K HE2 2.930 -13 K HE3 2.930 -13 K HG2 1.390 -13 K HG3 1.550 -13 K C 178.650 -13 K CA 59.300 -13 K CB 32.600 -13 K CD 29.200 -13 K CE 42.300 -13 K CG 24.700 -13 K N 119.400 -14 A H 8.350 -14 A HA 4.240 -14 A HB 1.280 -14 A C 178.850 -14 A CA 54.800 -14 A CB 19.800 -14 A N 122.100 -15 I H 8.710 -15 I HA 3.960 -15 I HB 2.150 -15 I HD1 0.970 -15 I HG12 1.780 -15 I HG13 1.650 -15 I HG2 0.980 -15 I C 180.450 -15 I CA 63.900 -15 I CB 36.800 -15 I CD1 13.000 -15 I CG1 28.600 -15 I CG2 17.400 -15 I N 114.700 -16 G H 7.940 -16 G HA2 3.920 -16 G HA3 3.820 -16 G C 174.750 -16 G CA 46.240 -16 G N 106.900 -17 A H 7.260 -17 A HA 4.080 -17 A HB 0.860 -17 A C 178.150 -17 A CA 52.900 -17 A CB 18.000 -17 A N 121.200 -18 F H 7.360 -18 F HA 5.300 -18 F HB2 3.600 -18 F HB3 2.600 -18 F HD1 7.620 -18 F HD2 7.620 -18 F HE1 7.350 -18 F HE2 7.350 -18 F C 176.450 -18 F CA 56.200 -18 F CB 39.100 -18 F N 115.500 -19 T H 7.500 -19 T HA 3.950 -19 T HB 4.220 -19 T HG2 1.330 -19 T C 175.450 -19 T CA 65.020 -19 T CB 68.700 -19 T CG2 21.800 -19 T N 114.700 -20 A H 8.230 -20 A HA 4.280 -20 A HB 1.370 -20 A C 178.250 -20 A CA 51.800 -20 A CB 18.700 -20 A N 123.000 -21 A H 8.660 -21 A HA 4.050 -21 A HB 1.360 -21 A C 177.950 -21 A CA 53.200 -21 A CB 18.700 -21 A N 125.500 -22 D H 8.700 -22 D HA 4.370 -22 D HB2 2.660 -22 D HB3 2.660 -22 D C 175.550 -22 D CA 56.600 -22 D CB 39.200 -22 D N 116.900 -23 S H 7.600 -23 S HA 4.390 -23 S HB2 4.250 -23 S HB3 3.670 -23 S C 176.350 -23 S CA 58.800 -23 S CB 65.500 -23 S N 111.400 -24 F H 9.600 -24 F HA 3.560 -24 F HB2 2.920 -24 F HB3 2.920 -24 F HD1 7.580 -24 F HD2 7.580 -24 F HE1 7.350 -24 F HE2 7.350 -24 F C 173.750 -24 F CA 61.500 -24 F CB 38.900 -24 F N 124.100 -25 D HA 4.430 -25 D HB2 2.520 -25 D HB3 2.520 -25 D C 175.550 -25 D CA 51.800 -25 D CB 42.720 -26 H H 8.590 -26 H HA 3.100 -26 H HB2 2.680 -26 H HB3 2.490 -26 H C 174.550 -26 H CA 59.400 -26 H CB 29.200 -26 H N 122.600 -27 K H 6.880 -27 K HA 3.960 -27 K HB2 1.780 -27 K HB3 1.650 -27 K HD2 1.150 -27 K HD3 1.150 -27 K HE2 2.960 -27 K HE3 2.960 -27 K HG2 0.760 -27 K HG3 0.760 -27 K C 178.950 -27 K CA 59.000 -27 K CB 31.200 -27 K CD 29.200 -27 K CE 42.170 -27 K CG 25.400 -27 K N 120.900 -28 K H 7.000 -28 K HA 4.000 -28 K HB2 1.830 -28 K HB3 1.830 -28 K HD2 1.720 -28 K HD3 1.720 -28 K HE2 2.940 -28 K HE3 2.940 -28 K HG2 1.540 -28 K HG3 1.410 -28 K C 178.650 -28 K CA 58.610 -28 K CB 33.090 -28 K CD 29.560 -28 K CE 42.300 -28 K CG 25.510 -28 K N 118.600 -29 F H 8.270 -29 F HA 4.010 -29 F HB2 2.480 -29 F HB3 2.240 -29 F HD1 6.840 -29 F HD2 6.840 -29 F HE1 6.580 -29 F HE2 6.580 -29 F C 176.350 -29 F CA 62.840 -29 F CB 39.400 -29 F N 119.100 -30 F H 8.690 -30 F HA 4.370 -30 F HB2 3.400 -30 F HB3 2.970 -30 F HD1 7.360 -30 F HD2 7.360 -30 F HE1 7.140 -30 F HE2 7.140 -30 F C 178.750 -30 F CA 58.500 -30 F CB 36.700 -30 F N 116.280 -31 Q H 7.760 -31 Q HA 4.050 -31 Q HB2 2.230 -31 Q HB3 2.230 -31 Q HE21 6.690 -31 Q HE22 7.720 -31 Q HG2 2.320 -31 Q HG3 2.520 -31 Q C 179.350 -31 Q CA 59.100 -31 Q CB 28.100 -31 Q CG 33.100 -31 Q N 118.000 -31 Q NE2 111.860 -32 M H 8.700 -32 M HA 3.930 -32 M HB2 1.990 -32 M HB3 1.880 -32 M HG2 2.400 -32 M HG3 2.910 -32 M C 178.150 -32 M CA 59.400 -32 M CB 28.130 -32 M CG 32.700 -32 M N 119.700 -33 V H 8.280 -33 V HA 3.770 -33 V HB 1.380 -33 V HG1 0.910 -33 V HG2 0.630 -33 V C 174.650 -33 V CA 62.320 -33 V CB 31.700 -33 V CG1 23.600 -33 V CG2 21.100 -33 V N 114.300 -34 G H 7.170 -34 G HA2 4.330 -34 G HA3 3.920 -34 G C 176.650 -34 G CA 45.570 -34 G N 105.000 -35 L H 7.400 -35 L HA 4.000 -35 L HB2 1.540 -35 L HB3 1.540 -35 L HD1 1.080 -35 L HD2 0.970 -35 L HG 1.750 -35 L C 177.350 -35 L CA 56.800 -35 L CB 43.100 -35 L CD1 25.600 -35 L CD2 26.100 -35 L CG 28.000 -35 L N 119.600 -36 K H 8.000 -36 K HA 3.930 -36 K HB2 1.920 -36 K HB3 1.740 -36 K HD2 1.620 -36 K HD3 1.740 -36 K HE2 2.950 -36 K HE3 3.050 -36 K HG2 1.380 -36 K HG3 1.380 -36 K C 176.750 -36 K CA 57.230 -36 K CB 30.500 -36 K CD 28.000 -36 K CE 41.710 -36 K CG 24.900 -36 K N 115.350 -37 K H 7.030 -37 K HA 4.380 -37 K HB2 2.010 -37 K HB3 1.740 -37 K HD2 1.680 -37 K HD3 1.680 -37 K HE2 2.980 -37 K HE3 2.980 -37 K HG2 1.380 -37 K HG3 1.380 -37 K C 176.650 -37 K CA 55.500 -37 K CB 32.500 -37 K CD 29.370 -37 K CE 42.420 -37 K CG 25.060 -37 K N 114.600 -38 K H 6.910 -38 K HA 4.610 -38 K HB2 2.040 -38 K HB3 2.040 -38 K HD2 1.770 -38 K HD3 1.770 -38 K HE2 2.870 -38 K HE3 3.120 -38 K HG2 1.300 -38 K HG3 1.300 -38 K C 176.350 -38 K CA 53.000 -38 K CB 32.630 -38 K CD 27.240 -38 K CE 42.400 -38 K CG 24.400 -38 K N 117.300 -39 S H 9.320 -39 S HA 4.370 -39 S HB2 4.090 -39 S HB3 4.320 -39 S C 174.350 -39 S CA 57.200 -39 S CB 64.800 -39 S N 118.000 -40 A H 8.830 -40 A HA 4.040 -40 A HB 1.440 -40 A C 180.750 -40 A CA 55.430 -40 A CB 18.000 -40 A N 123.600 -41 D H 8.300 -41 D HA 4.340 -41 D HB2 2.560 -41 D HB3 2.560 -41 D C 175.050 -41 D CA 57.300 -41 D CB 40.500 -41 D N 116.300 -42 D H 7.770 -42 D HA 4.560 -42 D HB2 2.960 -42 D HB3 2.960 -42 D C 178.650 -42 D CA 57.320 -42 D CB 40.610 -42 D N 122.200 -43 V H 8.350 -43 V HA 3.450 -43 V HB 2.250 -43 V HG1 0.970 -43 V HG2 0.980 -43 V C 178.650 -43 V CA 67.800 -43 V CB 31.200 -43 V CG1 22.200 -43 V CG2 23.800 -43 V N 122.100 -44 K H 7.640 -44 K HA 3.870 -44 K HB2 1.990 -44 K HB3 1.810 -44 K HD2 1.680 -44 K HD3 1.680 -44 K HE2 2.840 -44 K HE3 2.840 -44 K HG2 1.150 -44 K HG3 1.150 -44 K C 178.450 -44 K CA 60.000 -44 K CB 31.800 -44 K CD 29.800 -44 K CE 42.470 -44 K CG 26.100 -44 K N 118.100 -45 K H 7.570 -45 K HA 4.030 -45 K HB2 2.200 -45 K HB3 1.860 -45 K HD2 1.730 -45 K HD3 1.730 -45 K HE2 2.910 -45 K HE3 2.960 -45 K HG2 1.420 -45 K HG3 1.420 -45 K C 179.850 -45 K CA 60.500 -45 K CB 32.900 -45 K CD 30.080 -45 K CE 42.800 -45 K CG 26.500 -45 K N 118.800 -46 V H 7.860 -46 V HA 3.370 -46 V HB 2.590 -46 V HG1 0.960 -46 V HG2 1.160 -46 V C 177.150 -46 V CA 66.700 -46 V CB 31.100 -46 V CG1 20.900 -46 V CG2 23.000 -46 V N 120.900 -47 F H 8.000 -47 F HA 2.920 -47 F HB2 3.130 -47 F HB3 2.690 -47 F HD1 6.200 -47 F HD2 6.200 -47 F HE1 6.850 -47 F HE2 6.850 -47 F C 175.850 -47 F CA 61.900 -47 F CB 37.900 -47 F N 119.600 -48 H H 7.860 -48 H HA 4.140 -48 H HB2 3.220 -48 H HB3 3.220 -48 H C 176.550 -48 H CA 58.700 -48 H CB 28.600 -48 H N 113.450 -49 I H 7.230 -49 I HA 3.510 -49 I HB 1.750 -49 I HD1 0.720 -49 I HG12 1.730 -49 I HG13 0.940 -49 I HG2 0.710 -49 I C 177.550 -49 I CA 64.200 -49 I CB 37.900 -49 I CD1 13.600 -49 I CG1 29.100 -49 I CG2 17.300 -49 I N 118.200 -50 L H 7.050 -50 L HA 3.690 -50 L HB2 1.340 -50 L HB3 0.980 -50 L HD1 0.590 -50 L HD2 0.510 -50 L HG 1.570 -50 L C 176.750 -50 L CA 55.600 -50 L CB 41.200 -50 L CD1 25.600 -50 L CD2 21.800 -50 L CG 25.600 -50 L N 118.700 -51 D H 7.040 -51 D HA 4.130 -51 D HB2 2.420 -51 D HB3 1.420 -51 D C 176.750 -51 D CA 51.900 -51 D CB 38.500 -51 D N 117.900 -52 K H 7.390 -52 K HA 3.760 -52 K HB2 1.790 -52 K HB3 1.790 -52 K HD2 1.680 -52 K HD3 1.680 -52 K HE2 2.950 -52 K HE3 2.950 -52 K HG2 1.370 -52 K HG3 1.500 -52 K C 178.150 -52 K CA 59.400 -52 K CB 32.200 -52 K CD 29.210 -52 K CE 42.040 -52 K CG 24.500 -52 K N 125.800 -53 D H 8.540 -53 D HA 4.500 -53 D HB2 2.990 -53 D HB3 2.620 -53 D C 175.850 -53 D CA 52.600 -53 D CB 38.700 -53 D N 115.700 -54 K H 7.750 -54 K HA 3.920 -54 K HB2 2.010 -54 K HB3 1.830 -54 K HD2 1.500 -54 K HD3 1.500 -54 K HE2 2.840 -54 K HE3 2.840 -54 K HG2 1.270 -54 K HG3 1.330 -54 K C 176.750 -54 K CA 56.100 -54 K CB 28.300 -54 K CD 28.100 -54 K CE 42.850 -54 K CG 24.300 -54 K N 116.900 -55 S H 9.030 -55 S HA 4.330 -55 S HB2 4.070 -55 S HB3 3.810 -55 S C 176.450 -55 S CA 59.000 -55 S CB 64.300 -55 S N 117.700 -56 G H 10.840 -56 G HA2 4.130 -56 G HA3 3.390 -56 G C 172.050 -56 G CA 44.500 -56 G N 115.900 -57 F H 7.910 -57 F HA 5.260 -57 F HB2 2.640 -57 F HB3 2.640 -57 F HD1 6.950 -57 F HD2 6.950 -57 F HE1 7.400 -57 F HE2 7.400 -57 F C 173.650 -57 F CA 56.100 -57 F CB 43.670 -57 F N 115.700 -58 I H 9.300 -58 I HA 4.320 -58 I HB 1.710 -58 I HD1 0.310 -58 I HG12 1.250 -58 I HG13 1.250 -58 I HG2 0.790 -58 I C 176.350 -58 I CA 61.000 -58 I CB 38.700 -58 I CD1 13.800 -58 I CG1 26.400 -58 I CG2 18.000 -58 I N 121.200 -59 E H 8.690 -59 E HA 4.480 -59 E HB2 2.370 -59 E HB3 1.960 -59 E HG2 2.300 -59 E HG3 2.300 -59 E C 177.150 -59 E CA 55.500 -59 E CB 30.400 -59 E CG 36.740 -59 E N 126.700 -60 E H 9.150 -60 E HA 3.650 -60 E HB2 2.030 -60 E HB3 2.120 -60 E HG2 2.120 -60 E HG3 2.210 -60 E C 177.950 -60 E CA 61.200 -60 E CB 29.500 -60 E CG 36.200 -60 E N 122.100 -61 D H 8.720 -61 D HA 4.360 -61 D HB2 2.660 -61 D HB3 2.660 -61 D C 178.050 -61 D CA 56.360 -61 D CB 39.620 -61 D N 115.300 -62 E H 7.450 -62 E HA 4.200 -62 E HB2 1.920 -62 E HB3 1.920 -62 E C 178.650 -62 E CA 57.150 -62 E CB 32.800 -62 E N 119.300 -63 L H 8.210 -63 L HA 3.900 -63 L HB2 1.780 -63 L HB3 1.500 -63 L HD1 0.890 -63 L HD2 0.890 -63 L C 178.250 -63 L CA 56.900 -63 L CB 41.900 -63 L CD1 23.800 -63 L CD2 26.000 -63 L CG 32.700 -63 L N 123.300 -64 G H 8.100 -64 G HA2 3.960 -64 G HA3 3.890 -64 G C 175.950 -64 G CA 46.700 -64 G N 103.430 -65 S H 7.340 -65 S HA 4.870 -65 S HB2 4.090 -65 S HB3 3.860 -65 S C 176.650 -65 S CA 57.500 -65 S CB 63.600 -65 S N 114.100 -66 I H 7.680 -66 I HA 4.010 -66 I HB 2.200 -66 I HD1 0.980 -66 I HG12 1.780 -66 I HG13 1.250 -66 I HG2 0.730 -66 I C 176.450 -66 I CA 65.000 -66 I CB 37.700 -66 I CD1 13.600 -66 I CG1 29.000 -66 I CG2 16.100 -66 I N 122.400 -67 L H 8.710 -67 L HA 4.020 -67 L HB2 1.870 -67 L HB3 1.110 -67 L HD1 0.490 -67 L HD2 -0.090 -67 L HG 1.150 -67 L C 180.450 -67 L CA 58.200 -67 L CB 40.600 -67 L CD1 24.200 -67 L CD2 21.700 -67 L CG 26.100 -67 L N 118.900 -68 K H 7.430 -68 K HA 4.700 -68 K HB2 1.820 -68 K HB3 1.900 -68 K HD2 1.670 -68 K HD3 1.670 -68 K HE2 3.060 -68 K HE3 3.000 -68 K HG2 1.380 -68 K HG3 1.280 -68 K C 178.750 -68 K CA 57.300 -68 K CB 32.790 -68 K CD 30.190 -68 K CE 43.200 -68 K CG 27.020 -68 K N 117.300 -69 G H 7.710 -69 G HA2 3.750 -69 G HA3 3.290 -69 G C 173.750 -69 G CA 45.700 -69 G N 105.500 -70 F H 7.620 -70 F HA 4.330 -70 F HB2 3.450 -70 F HB3 3.060 -70 F HD1 6.720 -70 F HD2 6.720 -70 F C 175.550 -70 F CA 60.100 -70 F CB 39.100 -70 F HE1 6.390 -70 F HE2 6.390 -70 F N 117.060 -71 S H 8.030 -71 S HA 4.580 -71 S HB2 3.620 -71 S HB3 3.620 -71 S C 175.550 -71 S CA 57.700 -71 S CB 64.600 -71 S N 112.200 -72 S H 8.990 -72 S HA 4.320 -72 S HB2 3.980 -72 S HB3 3.980 -72 S C 173.750 -72 S CA 61.800 -72 S CB 62.950 -72 S N 123.900 -73 D H 8.080 -73 D HA 4.590 -73 D HB2 2.660 -73 D HB3 2.660 -73 D C 175.950 -73 D CA 53.300 -73 D CB 40.400 -73 D N 118.500 -74 A H 7.760 -74 A HA 4.210 -74 A HB 1.370 -74 A C 176.150 -74 A CA 51.800 -74 A CB 22.100 -74 A N 123.100 -75 R H 8.160 -75 R HA 4.330 -75 R HB2 1.950 -75 R HB3 1.790 -75 R HD2 3.140 -75 R HD3 3.050 -75 R HE 6.970 -75 R HG2 1.140 -75 R HG3 1.440 -75 R C 175.650 -75 R CA 54.600 -75 R CB 30.800 -75 R CD 43.600 -75 R CG 26.400 -75 R N 116.800 -75 R NE 119.400 -76 D H 8.080 -76 D HA 4.720 -76 D HB2 2.550 -76 D HB3 2.310 -76 D C 178.350 -76 D CA 54.200 -76 D CB 41.200 -76 D N 117.060 -77 L H 8.770 -77 L HA 4.310 -77 L HB2 1.850 -77 L HB3 1.510 -77 L HD1 0.320 -77 L HD2 -0.020 -77 L HG 1.510 -77 L C 178.250 -77 L CA 54.100 -77 L CB 41.800 -77 L CD1 25.500 -77 L CD2 21.100 -77 L CG 26.700 -77 L N 121.100 -78 S H 10.220 -78 S HA 4.550 -78 S HB2 4.520 -78 S HB3 4.150 -78 S C 175.950 -78 S CA 56.800 -78 S CB 65.900 -78 S N 119.400 -79 A H 9.110 -79 A HA 4.190 -79 A HB 1.480 -79 A C 180.250 -79 A CA 55.500 -79 A CB 17.500 -79 A N 125.800 -80 K H 8.390 -80 K HA 4.040 -80 K HB2 1.880 -80 K HB3 1.750 -80 K HD2 1.670 -80 K HD3 1.670 -80 K HE2 2.950 -80 K HE3 2.950 -80 K HG2 1.360 -80 K HG3 1.360 -80 K C 179.850 -80 K CA 59.400 -80 K CB 32.500 -80 K CD 29.600 -80 K CE 42.500 -80 K CG 24.400 -80 K N 118.700 -81 E H 8.030 -81 E HA 4.050 -81 E HB2 2.550 -81 E HB3 1.930 -81 E HG2 2.460 -81 E HG3 2.700 -81 E C 180.150 -81 E CA 59.000 -81 E CB 31.800 -81 E CG 38.000 -81 E N 120.200 -82 T H 8.860 -82 T HA 4.240 -82 T HB 3.570 -82 T HG2 1.120 -82 T C 175.950 -82 T CA 67.300 -82 T CB 67.300 -82 T CG2 22.400 -82 T N 117.500 -83 K H 8.300 -83 K HA 3.950 -83 K HB2 1.930 -83 K HB3 1.930 -83 K HD2 1.670 -83 K HD3 1.670 -83 K HE2 2.930 -83 K HE3 2.930 -83 K HG2 1.540 -83 K HG3 1.390 -83 K C 179.850 -83 K CA 59.600 -83 K CB 32.200 -83 K CD 29.100 -83 K CE 42.300 -83 K CG 25.300 -83 K N 122.300 -84 T H 8.000 -84 T HA 4.320 -84 T HB 3.940 -84 T HG2 1.330 -84 T C 176.250 -84 T CA 68.700 -84 T CB 66.700 -84 T CG2 21.700 -84 T N 117.200 -85 L H 7.750 -85 L HA 4.020 -85 L HB2 1.940 -85 L HB3 1.560 -85 L HD1 0.790 -85 L HD2 0.830 -85 L HG 1.570 -85 L C 177.850 -85 L CA 57.600 -85 L CB 41.700 -85 L CD1 24.200 -85 L CD2 26.700 -85 L CG 26.900 -85 L N 124.100 -86 M H 8.700 -86 M HA 4.200 -86 M HB2 2.140 -86 M HB3 1.900 -86 M HG2 2.510 -86 M HG3 2.590 -86 M C 177.750 -86 M CA 57.200 -86 M CB 31.100 -86 M CG 45.400 -86 M N 119.100 -87 A H 7.990 -87 A HA 4.230 -87 A HB 1.940 -87 A C 179.850 -87 A CA 54.900 -87 A CB 16.900 -87 A N 118.900 -88 A H 7.370 -88 A HA 4.200 -88 A HB 1.360 -88 A C 179.150 -88 A CA 53.600 -88 A CB 18.700 -88 A N 117.700 -89 G H 8.150 -89 G HA2 4.150 -89 G HA3 3.270 -89 G C 173.150 -89 G CA 46.000 -89 G N 102.700 -90 D H 8.520 -90 D HA 4.760 -90 D HB2 2.880 -90 D HB3 2.470 -90 D C 177.050 -90 D CA 53.400 -90 D CB 39.700 -90 D N 120.200 -91 K H 8.790 -91 K HA 4.210 -91 K HB2 1.920 -91 K HB3 1.920 -91 K HD2 1.670 -91 K HD3 1.670 -91 K HE2 2.990 -91 K HE3 2.990 -91 K HG2 1.540 -91 K HG3 1.540 -91 K C 178.550 -91 K CA 56.900 -91 K CB 32.900 -91 K CD 28.700 -91 K CE 42.600 -91 K CG 24.800 -91 K N 127.000 -92 D H 8.660 -92 D HA 4.640 -92 D HB2 2.700 -92 D HB3 2.700 -92 D C 177.550 -92 D CA 54.100 -92 D CB 39.980 -92 D N 117.700 -93 G H 8.290 -93 G HA2 3.970 -93 G HA3 3.830 -93 G C 175.550 -93 G CA 46.800 -93 G N 111.000 -94 D H 8.860 -94 D HA 4.530 -94 D HB2 2.810 -94 D HB3 2.420 -94 D C 177.550 -94 D CA 53.000 -94 D CB 40.100 -94 D N 120.800 -95 G H 10.070 -95 G HA2 3.920 -95 G HA3 3.570 -95 G C 173.150 -95 G CA 46.200 -95 G N 112.600 -96 K H 7.620 -96 K HA 4.690 -96 K HB2 1.620 -96 K HB3 1.470 -96 K HD2 0.750 -96 K HD3 0.950 -96 K HE2 1.860 -96 K HE3 2.160 -96 K HG2 0.750 -96 K HG3 0.950 -96 K C 173.950 -96 K CA 54.200 -96 K CB 35.700 -96 K CD 29.300 -96 K CE 41.500 -96 K CG 23.100 -96 K N 116.300 -97 I H 8.450 -97 I HA 4.680 -97 I HB 1.960 -97 I HD1 0.860 -97 I HG12 1.680 -97 I HG13 1.680 -97 I HG2 1.130 -97 I C 176.450 -97 I CA 60.000 -97 I CB 40.100 -97 I CD1 13.600 -97 I CG1 27.500 -97 I CG2 17.400 -97 I N 118.800 -98 G H 9.500 -98 G HA2 4.860 -98 G HA3 3.960 -98 G C 174.350 -98 G CA 44.400 -98 G N 115.800 -99 V H 8.040 -99 V HA 2.200 -99 V HB 1.350 -99 V HG1 0.740 -99 V HG2 0.510 -99 V C 177.450 -99 V CA 65.300 -99 V CB 30.900 -99 V CG1 19.400 -99 V CG2 21.900 -99 V N 120.300 -100 E H 8.310 -100 E HA 4.110 -100 E HB2 1.990 -100 E HB3 1.990 -100 E HG2 2.270 -100 E HG3 2.270 -100 E C 180.050 -100 E CA 59.100 -100 E CB 28.100 -100 E CG 36.100 -100 E N 122.500 -101 E H 7.910 -101 E HA 4.040 -101 E HB2 2.550 -101 E HB3 2.440 -101 E HG2 2.430 -101 E HG3 2.550 -101 E C 179.650 -101 E CA 59.200 -101 E CB 30.000 -101 E CG 38.700 -101 E N 121.500 -102 F H 8.940 -102 F HA 3.950 -102 F HB2 3.040 -102 F HB3 3.040 -102 F HD1 7.030 -102 F HD2 7.030 -102 F HE1 7.150 -102 F HE2 7.150 -102 F C 175.950 -102 F CA 61.900 -102 F CB 40.160 -102 F N 122.140 -103 S H 8.220 -103 S HA 3.850 -103 S HB2 4.780 -103 S HB3 4.780 -103 S C 176.050 -103 S CA 62.300 -103 S N 114.190 -104 T H 8.180 -104 T HA 3.890 -104 T HB 4.180 -104 T HG2 1.180 -104 T C 176.550 -104 T CA 66.600 -104 T CB 68.500 -104 T CG2 21.800 -104 T N 120.300 -105 L H 7.940 -105 L HA 4.070 -105 L HB2 1.720 -105 L HB3 1.720 -105 L HD1 0.600 -105 L HD2 0.630 -105 L HG 1.530 -105 L C 179.450 -105 L CA 57.400 -105 L CB 42.400 -105 L CD1 23.900 -105 L CD2 24.700 -105 L CG 26.500 -105 L N 122.600 -106 V H 7.540 -106 V HA 3.050 -106 V HB 1.660 -106 V HG1 0.430 -106 V HG2 -0.350 -106 V C 177.850 -106 V CA 66.100 -106 V CB 31.400 -106 V CG1 21.800 -106 V CG2 21.800 -106 V N 117.400 -107 A H 7.920 -107 A HA 4.120 -107 A HB 1.500 -107 A C 179.650 -107 A CA 54.500 -107 A CB 18.600 -107 A N 121.300 -108 E H 7.970 -108 E HA 4.250 -108 E HB2 2.170 -108 E HB3 2.060 -108 E HG2 2.330 -108 E HG3 2.540 -108 E C 176.750 -108 E CA 56.600 -108 E CB 29.300 -108 E CG 36.500 -108 E N 115.400 -109 S H 7.610 -109 S HA 4.150 -109 S HB2 4.140 -109 S HB3 4.220 -109 S C 178.350 -109 S CA 62.200 -109 S CB 64.300 -109 S N 122.700 - -S2 -1 0.813851385924 S -2 0.817218739804 M -3 0.82461152718 T -4 0.839653030507 D -5 0.848138282812 L -6 0.861934062544 L -7 0.862484504644 S -8 0.878972498356 A -9 0.886778352601 E -10 0.903130878681 D -11 0.904092133029 I -12 0.897947455583 K -13 0.882804625293 K -14 0.856745791841 A -15 0.833344869222 I -16 0.803887683398 G -17 0.805129916992 A -18 0.809408328946 F -19 0.796162741505 T -20 0.765109170478 A -21 0.745028696883 A -22 0.784883977669 D -23 0.828260706518 S -24 0.882997545556 F -25 0.891324255956 D -26 0.908461562628 H -27 0.902475964118 K -28 0.896579023494 K -29 0.888368409986 F -30 0.887501195339 F -31 0.88857655674 Q -32 0.880914708457 M -33 0.85194419088 V -34 0.824418669041 G -35 0.797402873289 L -36 0.803788815848 K -37 0.805393769061 K -38 0.827762052232 K -39 0.832006199025 S -40 0.862201985445 A -41 0.883118445899 D -42 0.910703934432 D -43 0.91843671446 V -44 0.918983678968 K -45 0.920334615322 K -46 0.921639441581 V -47 0.924586381694 F -48 0.91399664375 H -49 0.897538210882 I -50 0.882356731066 L -51 0.865417622204 D -52 0.849027030912 K -53 0.801439242443 D -54 0.795834157419 K -55 0.806110241413 S -56 0.849066962785 G -57 0.84342067529 F -58 0.834319675753 I -59 0.843151010365 E -60 0.87381034492 E -61 0.880228889606 D -62 0.842650684599 E -63 0.806725149875 L -64 0.793911470658 G -65 0.820944713361 S -66 0.847769400855 I -67 0.863502767343 L -68 0.842533292934 K -69 0.812022354582 G -70 0.800981658257 F -71 0.79548354811 S -72 0.801730512868 S -73 0.773368255353 D -74 0.773779021772 A -75 0.766655605935 R -76 0.794944899207 D -77 0.806512227784 L -78 0.838224019929 S -79 0.860271688388 A -80 0.884936820915 K -81 0.896965141618 E -82 0.903531511753 T -83 0.897499791992 K -84 0.881772811504 T -85 0.854448466825 L -86 0.835473588959 M -87 0.826145432803 A -88 0.803881157795 A -89 0.778094428305 G -90 0.74534245801 D -91 0.740760550962 K -92 0.74202904852 D -93 0.755723511801 G -94 0.785239212708 D -95 0.81787063748 G -96 0.847611399523 K -97 0.856472373895 I -98 0.872221837005 G -99 0.894814227239 V -100 0.904568621286 E -101 0.903817423143 E -102 0.898482891094 F -103 0.897917765696 S -104 0.901980102003 T -105 0.896776526574 L -106 0.886605017584 V -107 0.869852825421 A -108 0.859465181145 E -109 0.856399864216 S - -pH -6.00 diff --git a/train_model/shifts/A018_bmr4879.tab b/train_model/shifts/A018_bmr4879.tab deleted file mode 100644 index 08d6f23..0000000 --- a/train_model/shifts/A018_bmr4879.tab +++ /dev/null @@ -1,1627 +0,0 @@ -DATA SEQUENCE MQAKPQIPKDKSKVAGYIEIPDADIKEPVYPGPATPEQLNRGVSFAEENESLDDQNISIAGHTFIDRPNYQFTNLKAAKKGSMVYFKVGNETRKYKMTSIRDVPTDVGVLDEQKGKDKQLTLITCDDYNEKTGVWEKRKIFVATEVK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -59 M CE 16.870 -59 M HE 2.090 -60 Q CA 55.840 -60 Q HA 4.360 -60 Q CB 29.610 -60 Q HB2 1.990 -60 Q HB3 2.070 -60 Q CG 33.960 -60 Q HG2 2.000 -60 Q HG3 2.380 -60 Q C 175.050 -61 A N 126.650 -61 A H 8.420 -61 A CA 52.270 -61 A HA 4.310 -61 A CB 19.390 -61 A HB 1.360 -61 A C 177.140 -62 K N 122.040 -62 K H 8.210 -62 K CA 54.330 -62 K HA 4.560 -62 K CB 32.210 -62 K HB2 1.700 -62 K HB3 1.840 -62 K CG 24.630 -62 K CD 29.260 -62 K CE 41.810 -63 P CA 63.060 -63 P HA 4.430 -63 P CB 31.790 -63 P HB2 1.790 -63 P HB3 2.230 -63 P CG 26.930 -63 P HG2 2.020 -63 P HG3 2.020 -63 P CD 50.550 -63 P HD2 3.620 -63 P HD3 3.820 -63 P C 175.560 -64 Q N 118.560 -64 Q H 8.210 -64 Q CA 54.250 -64 Q HA 4.540 -64 Q CB 31.710 -64 Q HB2 2.040 -64 Q HB3 1.800 -64 Q CG 33.470 -64 Q HG2 2.300 -64 Q HG3 2.300 -64 Q C 175.340 -65 I N 124.620 -65 I H 8.470 -65 I CA 60.120 -65 I HA 4.270 -65 I CB 39.000 -65 I HB 1.700 -65 I CG1 28.510 -65 I HG12 0.730 -65 I HG13 1.570 -65 I CG2 16.830 -65 I HG2 1.060 -65 I CD1 12.240 -65 I HD1 0.170 -66 P CA 65.050 -66 P HA 4.420 -66 P CB 32.340 -66 P HB2 2.010 -66 P HB3 2.350 -66 P CG 27.860 -66 P HG2 2.180 -66 P HG3 2.180 -66 P CD 50.650 -66 P HD2 3.900 -66 P HD3 3.990 -66 P C 176.780 -67 K N 119.030 -67 K H 8.150 -67 K CA 56.430 -67 K HA 4.280 -67 K CB 32.380 -67 K HB2 1.770 -67 K HB3 1.910 -67 K CG 25.050 -67 K HG2 1.300 -67 K HG3 1.470 -67 K CD 28.770 -67 K CE 42.370 -67 K C 177.060 -68 D N 118.900 -68 D H 7.350 -68 D CA 53.410 -68 D HA 4.590 -68 D CB 41.340 -68 D HB2 2.790 -68 D HB3 2.630 -68 D C 176.460 -69 K N 124.080 -69 K H 8.390 -69 K CA 58.440 -69 K HA 3.910 -69 K CB 31.710 -69 K HB2 1.760 -69 K HB3 2.090 -69 K CG 25.680 -69 K HG2 1.520 -69 K HG3 1.650 -69 K CD 29.120 -69 K HD2 1.650 -69 K HD3 1.500 -69 K CE 42.580 -69 K HE2 3.140 -69 K HE3 3.140 -69 K C 175.580 -70 S N 111.200 -70 S H 8.620 -70 S CA 58.490 -70 S HA 4.310 -70 S CB 64.790 -70 S HB2 3.780 -70 S HB3 4.060 -70 S C 173.890 -71 K N 124.270 -71 K H 7.600 -71 K CA 54.970 -71 K HA 4.510 -71 K CB 33.670 -71 K HB2 1.900 -71 K HB3 1.770 -71 K CG 25.000 -71 K CD 28.780 -71 K C 173.860 -72 V N 119.900 -72 V H 7.760 -72 V CA 64.310 -72 V HA 2.930 -72 V CB 32.660 -72 V HB 1.710 -72 V CG1 23.030 -72 V HG1 0.660 -72 V CG2 22.140 -72 V HG2 0.520 -72 V C 176.530 -73 A N 128.440 -73 A H 9.310 -73 A CA 52.440 -73 A HA 4.410 -73 A CB 21.870 -73 A HB 1.440 -73 A C 176.770 -74 G N 104.350 -74 G H 7.380 -74 G CA 45.420 -74 G HA2 4.140 -74 G HA3 4.030 -74 G C 169.980 -75 Y N 117.560 -75 Y H 8.910 -75 Y CA 57.750 -75 Y HA 5.250 -75 Y CB 43.100 -75 Y HB2 2.700 -75 Y HB3 2.810 -75 Y CD1 132.990 -75 Y HD1 6.850 -75 Y CD2 132.990 -75 Y HD2 6.850 -75 Y CE1 117.970 -75 Y HE1 6.690 -75 Y CE2 117.970 -75 Y HE2 6.690 -75 Y C 174.180 -76 I N 122.790 -76 I H 9.400 -76 I CA 57.320 -76 I HA 5.580 -76 I CB 42.840 -76 I HB 1.410 -76 I CG1 28.860 -76 I HG12 0.950 -76 I HG13 1.370 -76 I CG2 17.250 -76 I HG2 0.860 -76 I CD1 15.150 -76 I HD1 0.570 -76 I C 172.670 -77 E N 126.120 -77 E H 9.250 -77 E CA 54.630 -77 E HA 5.430 -77 E CB 33.840 -77 E HB2 2.120 -77 E HB3 2.120 -77 E CG 36.320 -77 E HG2 2.320 -77 E HG3 2.320 -77 E C 175.720 -78 I N 121.720 -78 I H 8.790 -78 I CA 58.600 -78 I HA 4.960 -78 I CB 39.580 -78 I HB 1.880 -78 I CG1 28.130 -78 I HG12 0.950 -78 I HG13 1.440 -78 I CG2 18.520 -78 I HG2 0.720 -78 I CD1 15.560 -78 I HD1 0.440 -79 P CA 66.250 -79 P HA 4.550 -79 P CB 32.000 -79 P HB2 2.320 -79 P HB3 2.520 -79 P CG 27.370 -79 P HG2 2.190 -79 P HG3 2.190 -79 P CD 50.690 -79 P HD2 3.580 -79 P HD3 4.210 -79 P C 180.070 -80 D N 117.960 -80 D H 9.740 -80 D CA 56.990 -80 D HA 4.420 -80 D CB 40.060 -80 D HB2 2.420 -80 D HB3 2.730 -80 D C 175.730 -81 A N 117.420 -81 A H 7.450 -81 A CA 50.050 -81 A HA 4.480 -81 A CB 21.630 -81 A HB 1.110 -81 A C 175.660 -82 D N 119.080 -82 D H 8.050 -82 D CA 55.640 -82 D HA 4.290 -82 D CB 39.800 -82 D HB2 3.050 -82 D HB3 2.530 -82 D C 174.420 -83 I N 116.160 -83 I H 7.020 -83 I CA 60.860 -83 I HA 4.400 -83 I CB 40.490 -83 I HB 1.420 -83 I CG1 27.960 -83 I HG12 1.270 -83 I HG13 1.700 -83 I CG2 16.350 -83 I HG2 0.900 -83 I CD1 15.250 -83 I HD1 0.650 -83 I C 176.350 -84 K N 133.360 -84 K H 9.300 -84 K CA 57.160 -84 K HA 5.070 -84 K CB 33.580 -84 K HB2 1.900 -84 K HB3 1.770 -84 K CG 25.000 -84 K HG2 1.610 -84 K HG3 1.270 -84 K CD 29.950 -84 K HD2 1.330 -84 K CE 41.980 -84 K HE2 2.830 -84 K HE3 2.830 -84 K C 174.820 -85 E N 123.690 -85 E H 8.880 -85 E CA 52.690 -85 E HA 5.220 -85 E CB 34.370 -85 E HB2 1.390 -85 E HB3 2.090 -85 E CG 35.240 -85 E HG2 1.900 -86 P CA 61.870 -86 P HA 4.310 -86 P CB 32.670 -86 P HB2 1.490 -86 P HB3 1.950 -86 P CG 26.950 -86 P HG2 2.220 -86 P HG3 2.360 -86 P CD 50.850 -86 P HD2 3.890 -86 P HD3 4.170 -86 P C 174.400 -87 V N 120.130 -87 V H 8.180 -87 V CA 60.110 -87 V HA 4.210 -87 V CB 33.240 -87 V HB 1.150 -87 V CG1 21.250 -87 V HG1 0.530 -87 V CG2 21.280 -87 V HG2 -0.060 -87 V C 174.740 -88 Y N 127.510 -88 Y H 9.240 -88 Y CA 57.850 -88 Y HA 4.670 -88 Y CB 38.330 -88 Y HB2 2.790 -88 Y HB3 2.930 -88 Y CD1 133.040 -88 Y HD1 6.910 -88 Y CD2 133.040 -88 Y HD2 6.910 -88 Y CE1 117.510 -88 Y HE1 6.580 -88 Y CE2 117.510 -88 Y HE2 6.580 -89 P CA 64.050 -89 P HA 4.530 -89 P CB 33.400 -89 P HB2 1.780 -89 P HB3 2.650 -89 P CG 30.010 -89 P HG2 2.520 -89 P HG3 1.820 -89 P CD 51.580 -89 P HD2 3.710 -89 P HD3 4.540 -89 P C 174.280 -90 G N 106.310 -90 G H 8.650 -90 G CA 44.400 -90 G HA2 4.280 -90 G HA3 3.480 -90 G C 172.530 -91 P CA 61.860 -91 P HA 4.090 -91 P CB 35.360 -91 P HB2 2.230 -91 P HB3 2.450 -91 P CG 24.210 -91 P HG2 1.910 -91 P HG3 2.070 -91 P CD 50.030 -91 P HD2 3.450 -91 P HD3 3.630 -91 P C 175.840 -92 A N 122.240 -92 A H 7.410 -92 A CA 51.520 -92 A HA 4.360 -92 A CB 17.950 -92 A HB 1.240 -92 A C 176.330 -93 T N 114.640 -93 T H 7.770 -93 T CA 59.520 -93 T HA 4.470 -93 T CB 68.490 -93 T HB 4.590 -93 T CG2 22.740 -93 T HG2 1.260 -94 P CA 66.600 -94 P HA 4.190 -94 P CB 31.220 -94 P HB2 1.730 -94 P HB3 2.230 -94 P CG 27.720 -94 P HG2 0.940 -94 P HG3 1.400 -94 P CD 49.290 -94 P HD2 3.360 -94 P HD3 2.440 -94 P C 178.500 -95 E N 115.230 -95 E H 8.260 -95 E CA 59.830 -95 E HA 3.950 -95 E CB 29.260 -95 E HB2 1.860 -95 E HB3 2.000 -95 E CG 36.690 -95 E HG2 2.180 -95 E HG3 2.280 -95 E C 178.710 -96 Q N 122.190 -96 Q H 7.650 -96 Q CA 57.940 -96 Q HA 4.460 -96 Q CB 29.050 -96 Q HB2 2.170 -96 Q HB3 2.170 -96 Q CG 32.200 -96 Q HG2 2.550 -96 Q HG3 2.910 -96 Q NE2 113.200 -96 Q HE21 7.470 -96 Q HE22 8.050 -96 Q C 178.730 -97 L N 116.670 -97 L H 8.390 -97 L CA 56.260 -97 L HA 4.790 -97 L CB 40.840 -97 L HB2 1.460 -97 L HB3 1.160 -97 L CG 27.090 -97 L HG 1.370 -97 L CD1 25.150 -97 L HD1 0.000 -97 L CD2 23.250 -97 L HD2 0.410 -97 L C 178.530 -98 N N 115.900 -98 N H 7.450 -98 N CA 55.260 -98 N HA 4.640 -98 N CB 38.520 -98 N HB2 2.920 -98 N HB3 2.790 -98 N ND2 112.940 -98 N HD21 7.550 -98 N HD22 6.870 -98 N C 177.490 -99 R N 121.190 -99 R H 7.710 -99 R CA 58.100 -99 R HA 3.990 -99 R CB 29.470 -99 R HB2 1.150 -99 R HB3 1.500 -99 R CG 26.910 -99 R HG2 0.760 -99 R HG3 1.260 -99 R CD 43.910 -99 R HD2 2.570 -99 R HD3 2.750 -99 R C 176.630 -100 G N 105.480 -100 G H 7.690 -100 G CA 46.050 -100 G HA2 4.110 -100 G HA3 3.850 -100 G C 171.040 -101 V N 117.290 -101 V H 8.420 -101 V CA 63.550 -101 V HA 3.760 -101 V CB 29.780 -101 V HB 1.880 -101 V CG1 22.220 -101 V HG1 0.140 -101 V CG2 20.990 -101 V HG2 0.320 -101 V C 175.120 -102 S N 117.770 -102 S H 8.090 -102 S CA 57.690 -102 S HA 5.530 -102 S CB 68.580 -102 S HB2 3.160 -102 S HB3 3.600 -102 S C 173.640 -103 F N 120.360 -103 F H 7.890 -103 F CA 59.310 -103 F HA 4.850 -103 F CB 38.150 -103 F HB2 2.880 -103 F HB3 3.360 -103 F CD1 132.490 -103 F HD1 7.360 -103 F CD2 132.490 -103 F HD2 7.360 -103 F CE1 130.200 -103 F HE1 6.860 -103 F CE2 130.200 -103 F HE2 6.860 -103 F C 175.190 -104 A N 120.820 -104 A H 7.790 -104 A CA 55.340 -104 A HA 4.000 -104 A CB 19.030 -104 A HB 1.370 -104 A C 179.770 -105 E N 115.490 -105 E H 8.960 -105 E CA 54.580 -105 E HA 4.710 -105 E CB 33.550 -105 E HB2 1.880 -105 E HB3 2.290 -105 E CG 37.570 -105 E C 176.420 -106 E N 122.430 -106 E H 9.160 -106 E CA 58.610 -106 E HA 3.650 -106 E CB 30.030 -106 E HB2 1.950 -106 E HB3 1.950 -106 E CG 35.900 -106 E HG2 2.200 -106 E HG3 2.280 -106 E C 176.070 -107 N N 114.520 -107 N H 8.220 -107 N CA 52.570 -107 N HA 4.780 -107 N CB 37.130 -107 N HB2 2.800 -107 N HB3 2.800 -107 N ND2 112.480 -107 N HD21 6.810 -107 N HD22 7.460 -107 N C 174.340 -108 E N 120.360 -108 E H 6.630 -108 E CA 55.590 -108 E HA 4.250 -108 E CB 29.550 -108 E HB2 2.240 -108 E HB3 1.350 -108 E CG 36.130 -108 E HG2 2.070 -108 E HG3 1.640 -108 E C 173.460 -109 S N 120.100 -109 S H 9.510 -109 S CA 55.930 -109 S HA 4.720 -109 S CB 65.650 -109 S HB2 3.630 -109 S HB3 3.790 -109 S C 174.730 -110 L N 123.370 -110 L H 8.720 -110 L CA 56.140 -110 L HA 4.280 -110 L CB 40.150 -110 L HB2 1.530 -110 L HB3 1.810 -110 L CG 26.950 -110 L HG 1.680 -110 L CD1 22.720 -110 L HD1 0.830 -110 L CD2 25.650 -110 L HD2 0.740 -110 L C 176.990 -111 D N 118.790 -111 D H 8.190 -111 D CA 54.200 -111 D HA 4.840 -111 D CB 41.760 -111 D HB2 2.830 -111 D HB3 2.450 -111 D C 175.820 -112 D N 122.510 -112 D H 7.280 -112 D CA 55.340 -112 D HA 4.390 -112 D CB 40.590 -112 D HB2 2.830 -112 D HB3 3.010 -112 D C 176.480 -113 Q N 119.290 -113 Q H 8.170 -113 Q CA 55.480 -113 Q HA 3.980 -113 Q CB 31.150 -113 Q HB2 2.580 -113 Q CG 34.030 -113 Q NE2 112.730 -113 Q HE21 6.310 -113 Q HE22 6.540 -113 Q C 175.090 -114 N N 115.060 -114 N H 9.160 -114 N CA 51.070 -114 N HA 5.060 -114 N CB 38.240 -114 N HB2 2.800 -114 N HB3 2.850 -114 N ND2 107.240 -114 N HD21 6.140 -114 N HD22 6.950 -114 N C 174.870 -115 I N 132.390 -115 I H 8.080 -115 I CA 61.120 -115 I HA 4.290 -115 I CB 38.870 -115 I HB 1.650 -115 I CG1 27.640 -115 I HG12 1.100 -115 I HG13 1.580 -115 I CG2 17.520 -115 I HG2 0.670 -115 I CD1 14.750 -115 I HD1 0.950 -115 I C 174.170 -116 S N 123.270 -116 S H 8.370 -116 S CA 57.230 -116 S HA 5.810 -116 S CB 64.280 -116 S HB2 4.040 -116 S HB3 3.490 -116 S C 174.630 -117 I N 127.300 -117 I H 9.190 -117 I CA 61.620 -117 I HA 4.240 -117 I CB 41.830 -117 I HB 1.390 -117 I CG1 27.630 -117 I HG12 0.480 -117 I HG13 1.420 -117 I CG2 18.690 -117 I HG2 0.480 -117 I CD1 14.210 -117 I HD1 0.160 -117 I C 172.230 -118 A N 130.500 -118 A H 9.370 -118 A CA 49.690 -118 A HA 5.680 -118 A CB 23.350 -118 A HB 1.070 -118 A C 174.280 -119 G N 102.260 -119 G H 8.090 -119 G CA 44.190 -119 G HA2 3.940 -119 G HA3 2.550 -119 G C 171.580 -120 H N 117.310 -120 H H 9.090 -120 H CA 56.510 -120 H HA 4.470 -120 H CB 31.820 -120 H HB2 2.670 -120 H HB3 2.470 -120 H CD2 122.080 -120 H HD2 7.140 -120 H C 174.840 -121 T N 111.150 -121 T H 7.840 -121 T CA 58.940 -121 T HA 4.890 -121 T CB 70.510 -121 T HB 3.850 -121 T CG2 20.570 -121 T HG2 1.190 -121 T C 172.600 -122 F N 126.210 -122 F H 8.660 -122 F CA 55.460 -122 F HA 5.110 -122 F CB 42.700 -122 F HB2 2.790 -122 F HB3 3.220 -122 F CD1 131.180 -122 F HD1 7.160 -122 F CD2 131.180 -122 F HD2 7.160 -122 F CE1 132.250 -122 F HE1 7.060 -122 F CE2 132.250 -122 F HE2 7.060 -122 F C 175.770 -123 I N 121.900 -123 I H 8.550 -123 I CA 63.220 -123 I HA 3.930 -123 I CB 38.550 -123 I HB 1.880 -123 I CG1 27.920 -123 I HG12 1.490 -123 I HG13 1.280 -123 I CG2 17.440 -123 I HG2 0.940 -123 I CD1 13.590 -123 I HD1 0.890 -123 I C 175.940 -124 D N 116.970 -124 D H 8.290 -124 D CA 54.000 -124 D HA 4.590 -124 D CB 40.390 -124 D HB2 2.630 -124 D HB3 2.730 -124 D C 175.540 -125 R N 119.350 -125 R H 7.610 -125 R CA 53.500 -125 R HA 4.830 -125 R CB 32.120 -125 R HB2 1.680 -125 R HB3 1.810 -125 R CG 25.750 -125 R HG2 1.360 -125 R HG3 1.470 -125 R CD 43.910 -125 R HD2 2.520 -125 R HD3 2.570 -125 R C 172.520 -126 P CA 64.420 -126 P HA 4.310 -126 P CB 32.340 -126 P HB2 1.880 -126 P HB3 2.320 -126 P CG 27.160 -126 P HG2 1.990 -126 P HG3 1.990 -126 P CD 50.300 -126 P HD2 3.460 -126 P HD3 3.670 -126 P C 176.690 -127 N N 113.430 -127 N H 8.390 -127 N CA 53.080 -127 N HA 4.860 -127 N CB 38.660 -127 N HB2 2.790 -127 N HB3 3.090 -127 N ND2 112.660 -127 N HD21 6.940 -127 N HD22 7.660 -127 N C 174.320 -128 Y N 120.770 -128 Y H 7.800 -128 Y CA 57.520 -128 Y HA 4.660 -128 Y CB 40.610 -128 Y HB2 2.950 -128 Y HB3 3.050 -128 Y CD1 133.100 -128 Y HD1 6.980 -128 Y CD2 133.100 -128 Y HD2 6.980 -128 Y CE1 118.570 -128 Y HE1 6.670 -128 Y CE2 118.570 -128 Y HE2 6.670 -128 Y C 175.190 -129 Q N 127.240 -129 Q H 9.200 -129 Q CA 59.110 -129 Q HA 3.000 -129 Q CB 26.530 -129 Q HB2 1.350 -129 Q HB3 1.590 -129 Q CG 33.690 -129 Q HG2 1.180 -129 Q HG3 1.630 -129 Q NE2 107.650 -129 Q HE21 6.710 -129 Q HE22 7.490 -129 Q C 175.260 -130 F N 120.800 -130 F H 8.130 -130 F CA 52.570 -130 F HA 5.060 -130 F CB 38.010 -130 F HB2 2.570 -130 F HB3 3.510 -130 F CD1 128.670 -130 F HD1 6.800 -130 F CD2 128.670 -130 F HD2 6.800 -130 F CE1 130.490 -130 F HE1 6.920 -130 F CE2 130.490 -130 F HE2 6.920 -130 F C 176.360 -131 T N 122.020 -131 T H 8.820 -131 T CA 67.870 -131 T HA 4.170 -131 T CB 69.420 -131 T HB 4.180 -131 T CG2 22.660 -131 T HG2 1.400 -131 T C 175.520 -132 N N 116.930 -132 N H 9.700 -132 N CA 52.570 -132 N HA 5.030 -132 N CB 39.530 -132 N HB2 2.730 -132 N HB3 2.920 -132 N ND2 112.040 -132 N HD21 6.890 -132 N HD22 7.400 -132 N C 176.500 -133 L N 122.020 -133 L H 7.510 -133 L CA 57.430 -133 L HA 3.440 -133 L CB 40.820 -133 L HB2 0.610 -133 L HB3 0.870 -133 L CG 25.690 -133 L HG 0.000 -133 L CD1 23.590 -133 L HD1 -0.170 -133 L CD2 25.370 -133 L HD2 -0.500 -133 L C 175.900 -134 K N 112.330 -134 K H 7.430 -134 K CA 57.620 -134 K HA 4.250 -134 K CB 31.400 -134 K HB2 1.900 -134 K HB3 2.040 -134 K CG 23.450 -134 K HG2 1.340 -134 K HG3 1.510 -134 K CD 29.610 -134 K HD2 1.750 -134 K HD3 1.750 -134 K CE 42.300 -134 K HE2 3.060 -134 K HE3 2.990 -134 K C 175.590 -135 A N 123.370 -135 A H 7.790 -135 A CA 53.080 -135 A HA 4.210 -135 A CB 19.220 -135 A HB 1.430 -135 A C 178.290 -136 A N 120.280 -136 A H 7.990 -136 A CA 51.900 -136 A HA 4.070 -136 A CB 18.970 -136 A HB 1.240 -136 A C 174.590 -137 K N 117.820 -137 K H 8.300 -137 K CA 54.160 -137 K HA 4.550 -137 K CB 35.400 -137 K HB2 1.880 -137 K HB3 1.920 -137 K CG 23.930 -137 K HG2 1.350 -137 K HG3 1.350 -137 K CD 29.260 -137 K HD2 1.660 -137 K CE 41.760 -137 K HE2 3.000 -137 K C 176.370 -138 K N 120.610 -138 K H 8.460 -138 K CA 59.550 -138 K HA 3.600 -138 K CB 31.370 -138 K HB2 1.700 -138 K HB3 1.700 -138 K CG 25.540 -138 K HG2 1.210 -138 K HG3 1.440 -138 K CD 29.610 -138 K HD2 1.720 -138 K HD3 1.720 -138 K CE 41.900 -138 K HE2 3.040 -138 K HE3 3.040 -138 K C 177.520 -139 G N 114.780 -139 G H 9.150 -139 G CA 45.120 -139 G HA2 4.540 -139 G HA3 3.420 -139 G C 174.340 -140 S N 118.770 -140 S H 8.520 -140 S CA 61.870 -140 S HA 4.260 -140 S CB 63.550 -140 S HB2 3.870 -140 S HB3 4.040 -140 S C 173.800 -141 M N 121.830 -141 M H 8.410 -141 M CA 54.000 -141 M HA 5.080 -141 M CB 32.120 -141 M HB2 1.970 -141 M HB3 1.610 -141 M CG 32.150 -141 M HG2 2.590 -141 M HG3 2.750 -141 M CE 15.490 -141 M HE 1.870 -141 M C 176.010 -142 V N 121.090 -142 V H 8.740 -142 V CA 60.700 -142 V HA 4.410 -142 V CB 35.060 -142 V HB 1.690 -142 V CG1 20.630 -142 V HG1 0.640 -142 V CG2 21.760 -142 V HG2 0.640 -142 V C 173.540 -143 Y N 123.540 -143 Y H 9.200 -143 Y CA 56.010 -143 Y HA 5.610 -143 Y CB 40.590 -143 Y HB2 3.010 -143 Y HB3 2.870 -143 Y CD1 133.060 -143 Y HD1 6.980 -143 Y CD2 133.060 -143 Y HD2 6.980 -143 Y CE1 117.220 -143 Y HE1 6.660 -143 Y CE2 117.220 -143 Y HE2 6.660 -143 Y C 174.600 -144 F N 125.330 -144 F H 9.600 -144 F CA 53.830 -144 F HA 5.960 -144 F CB 42.850 -144 F HB2 2.890 -144 F HB3 3.500 -144 F CD1 131.310 -144 F HD1 7.160 -144 F CD2 131.310 -144 F HD2 7.160 -144 F CE1 131.310 -144 F HE1 6.960 -144 F CE2 131.310 -144 F HE2 6.960 -144 F C 173.340 -145 K N 130.050 -145 K H 9.370 -145 K CA 55.340 -145 K HA 5.150 -145 K CB 34.220 -145 K HB2 1.890 -145 K HB3 1.680 -145 K CG 24.980 -145 K HG2 1.310 -145 K HG3 1.420 -145 K CD 29.820 -145 K HD2 1.720 -145 K CE 42.370 -145 K HE2 2.950 -145 K HE3 3.030 -145 K C 174.850 -146 V N 121.520 -146 V H 8.050 -146 V CA 59.700 -146 V HA 4.340 -146 V CB 33.720 -146 V HB 1.630 -146 V CG1 19.450 -146 V HG1 0.560 -146 V CG2 21.220 -146 V HG2 0.500 -146 V C 175.580 -147 G N 115.790 -147 G H 8.990 -147 G CA 47.130 -147 G HA2 3.870 -147 G HA3 3.690 -147 G C 174.950 -148 N N 124.600 -148 N H 8.900 -148 N CA 53.410 -148 N HA 4.790 -148 N CB 38.580 -148 N HB2 2.790 -148 N HB3 2.930 -148 N ND2 112.560 -148 N HD21 6.840 -148 N HD22 7.500 -148 N C 174.770 -149 E N 121.150 -149 E H 8.380 -149 E CA 55.840 -149 E HA 4.600 -149 E CB 32.290 -149 E HB2 2.100 -149 E CG 36.410 -149 E HG2 2.270 -149 E HG3 2.210 -149 E C 175.550 -150 T N 120.280 -150 T H 8.640 -150 T CA 62.710 -150 T HA 4.660 -150 T CB 69.750 -150 T HB 4.000 -150 T CG2 21.950 -150 T HG2 1.140 -150 T C 173.960 -151 R N 128.890 -151 R H 9.330 -151 R CA 56.180 -151 R HA 4.530 -151 R CB 32.460 -151 R HB2 2.290 -151 R HB3 1.940 -151 R CG 27.860 -151 R HG2 1.720 -151 R HG3 1.720 -151 R CD 44.400 -151 R HD2 3.140 -151 R HD3 3.360 -151 R C 174.340 -152 K N 122.050 -152 K H 8.350 -152 K CA 55.510 -152 K HA 5.110 -152 K CB 35.310 -152 K HB2 1.710 -152 K HB3 1.510 -152 K CG 25.050 -152 K HG2 1.310 -152 K HG3 1.410 -152 K CD 29.750 -152 K CE 42.650 -152 K HE2 2.930 -152 K HE3 2.930 -152 K C 174.490 -153 Y N 119.510 -153 Y H 8.990 -153 Y CA 55.190 -153 Y HA 5.070 -153 Y CB 43.440 -153 Y HB2 2.250 -153 Y HB3 2.400 -153 Y CD1 133.370 -153 Y HD1 6.770 -153 Y CD2 133.370 -153 Y HD2 6.770 -153 Y CE1 117.530 -153 Y HE1 6.500 -153 Y CE2 117.530 -153 Y HE2 6.500 -153 Y C 173.150 -154 K N 119.720 -154 K H 9.010 -154 K CA 54.580 -154 K HA 5.110 -154 K CB 36.330 -154 K HB2 1.660 -154 K HB3 1.470 -154 K CG 24.700 -154 K HG2 1.300 -154 K HG3 1.360 -154 K CD 29.820 -154 K CE 42.160 -154 K HE2 2.990 -154 K C 176.610 -155 M N 125.490 -155 M H 9.190 -155 M CA 57.180 -155 M HA 4.510 -155 M CB 31.960 -155 M HB2 2.170 -155 M HB3 2.330 -155 M CG 32.750 -155 M HG2 2.510 -155 M CE 16.920 -155 M HE 1.610 -155 M C 175.900 -156 T N 112.360 -156 T H 7.410 -156 T CA 62.770 -156 T HA 5.580 -156 T CB 70.850 -156 T CG2 22.390 -156 T HG2 1.340 -156 T C 173.660 -157 S N 112.360 -157 S H 7.410 -157 S CA 57.690 -157 S HA 5.580 -157 S CB 68.070 -157 S HB2 3.160 -157 S HB3 3.620 -158 I H 7.040 -158 I CA 60.810 -158 I CB 34.500 -158 I HB 1.420 -158 I CG1 27.110 -158 I HG12 0.900 -158 I HG13 1.280 -158 I CG2 16.930 -158 I HG2 0.130 -158 I CD1 14.020 -158 I HD1 0.730 -158 I C 175.630 -159 R N 125.730 -159 R H 9.100 -159 R CA 54.750 -159 R HA 4.570 -159 R CB 32.460 -159 R HB2 1.700 -159 R HB3 1.940 -159 R C 173.380 -160 D N 123.610 -160 D H 7.900 -160 D CA 55.200 -160 D HA 4.430 -160 D CB 41.870 -160 D HB2 1.740 -160 D HB3 2.140 -160 D C 175.720 -161 V N 114.640 -161 V H 7.780 -161 V CA 60.030 -161 V HA 4.470 -161 V CB 34.470 -163 P CA 63.530 -163 P HA 4.390 -163 P CB 32.130 -163 P HB2 2.150 -163 P HB3 1.750 -163 P CG 27.440 -163 P HG2 1.950 -163 P HG3 1.950 -163 P CD 51.530 -163 P HD2 3.590 -163 P HD3 4.150 -164 T N 119.760 -164 T H 7.950 -164 T CA 61.090 -164 T HA 4.200 -164 T CB 69.090 -164 T HB 4.500 -164 T CG2 21.990 -164 T HG2 1.200 -164 T C 174.850 -165 D N 122.840 -165 D H 7.580 -165 D CA 55.090 -165 D HA 4.690 -165 D CB 40.840 -165 D HB2 2.660 -165 D HB3 2.740 -165 D C 176.470 -166 V N 118.840 -166 V H 8.160 -166 V CA 61.860 -166 V HA 4.310 -166 V CB 32.410 -166 V HB 2.270 -166 V CG1 19.280 -166 V HG1 0.910 -166 V CG2 21.400 -166 V HG2 0.950 -166 V C 177.300 -167 G N 111.310 -167 G H 8.650 -167 G CA 46.140 -167 G HA2 4.070 -167 G HA3 3.920 -167 G C 175.950 -168 V N 116.520 -168 V H 7.270 -168 V CA 64.660 -168 V HA 3.770 -168 V CB 31.710 -168 V HB 2.070 -168 V CG1 20.410 -168 V HG1 0.830 -168 V CG2 21.650 -168 V HG2 0.880 -168 V C 176.680 -169 L N 116.220 -169 L H 7.860 -169 L CA 54.240 -169 L HA 4.270 -169 L CB 40.990 -169 L HB2 1.590 -169 L HB3 1.700 -169 L CG 27.090 -169 L HG 1.560 -169 L CD1 25.290 -169 L HD1 0.850 -169 L CD2 22.670 -169 L HD2 0.740 -169 L C 177.920 -170 D N 120.500 -170 D H 7.510 -170 D CA 54.750 -170 D HA 4.520 -170 D CB 41.180 -170 D HB2 2.580 -170 D HB3 2.740 -170 D C 176.850 -171 E N 120.620 -171 E H 8.650 -171 E CA 56.180 -171 E HA 4.620 -171 E CB 31.290 -171 E HB2 2.020 -171 E HB3 1.860 -171 E CG 36.410 -171 E HG2 2.230 -171 E HG3 2.270 -171 E C 177.060 -172 Q N 123.990 -172 Q H 8.470 -172 Q CA 53.910 -172 Q HA 4.360 -172 Q CB 28.190 -172 Q HB2 1.750 -172 Q HB3 1.860 -172 Q CG 33.260 -172 Q HG2 2.260 -172 Q NE2 113.310 -172 Q HE21 6.680 -172 Q HE22 7.260 -172 Q C 175.030 -173 K N 122.070 -173 K H 8.150 -173 K CA 57.770 -173 K HA 4.010 -173 K CB 31.900 -173 K HB2 1.740 -173 K HB3 1.850 -173 K CG 24.840 -173 K HG2 1.450 -173 K CD 29.120 -173 K CE 42.300 -173 K HE2 2.990 -173 K HE3 2.990 -174 G CA 45.370 -174 G HA2 4.090 -174 G HA3 3.780 -174 G C 174.030 -175 K N 119.070 -175 K H 7.480 -175 K CA 55.090 -175 K HA 4.470 -175 K CB 33.720 -175 K HB2 1.930 -175 K HB3 1.800 -175 K CG 24.670 -175 K HG2 1.300 -175 K HG3 1.560 -175 K CD 28.520 -175 K CE 42.270 -175 K C 176.090 -176 D N 119.460 -176 D H 8.090 -176 D CA 54.920 -176 D HA 4.540 -176 D CB 41.510 -176 D HB2 2.470 -176 D HB3 2.920 -176 D C 176.380 -177 K N 121.820 -177 K H 8.840 -177 K CA 58.270 -177 K HA 4.600 -177 K CB 32.630 -177 K HB2 1.880 -177 K HB3 2.390 -177 K CG 26.670 -177 K HG2 1.540 -177 K HG3 1.800 -177 K CD 29.540 -177 K CE 42.650 -177 K C 175.650 -178 Q N 116.330 -178 Q H 9.500 -178 Q CA 53.770 -178 Q HA 5.650 -178 Q CB 33.890 -178 Q HB2 1.940 -178 Q HB3 1.940 -178 Q CG 33.190 -178 Q HG2 2.050 -178 Q HG3 2.420 -178 Q NE2 110.290 -178 Q HE21 7.380 -178 Q HE22 6.110 -178 Q C 174.250 -179 L N 121.820 -179 L H 8.910 -179 L CA 52.910 -179 L HA 5.210 -179 L CB 44.970 -179 L HB2 0.820 -179 L HB3 0.680 -179 L CG 25.700 -179 L HG 0.170 -179 L CD1 24.210 -179 L HD1 0.240 -179 L CD2 26.210 -179 L HD2 0.040 -179 L C 176.300 -180 T N 120.510 -180 T H 8.950 -180 T CA 62.460 -180 T HA 4.500 -180 T CB 69.250 -180 T HB 4.130 -180 T CG2 22.180 -180 T HG2 0.970 -180 T C 173.160 -181 L N 127.740 -181 L H 9.280 -181 L CA 52.990 -181 L HA 5.200 -181 L CB 41.320 -181 L HB2 1.820 -181 L HB3 0.680 -181 L CG 27.110 -181 L HG 1.430 -181 L CD1 24.750 -181 L HD1 0.450 -181 L CD2 25.880 -181 L HD2 0.360 -181 L C 175.690 -182 I N 123.200 -182 I H 9.310 -182 I CA 59.800 -182 I HA 5.120 -182 I CB 41.510 -182 I HB 1.540 -182 I CG1 27.580 -182 I HG12 0.700 -182 I HG13 0.700 -182 I CG2 18.010 -182 I HG2 0.750 -182 I CD1 15.090 -182 I HD1 0.710 -182 I C 176.950 -183 T N 118.470 -183 T H 9.320 -183 T CA 60.140 -183 T HA 5.110 -183 T CB 68.910 -183 T HB 4.170 -183 T CG2 22.900 -183 T HG2 1.220 -183 T C 174.360 -184 C N 119.840 -184 C H 7.960 -184 C CA 58.100 -184 C HA 4.870 -184 C CB 29.610 -184 C HB2 1.420 -184 C HB3 1.090 -184 C C 172.370 -185 D N 121.430 -185 D H 8.690 -185 D CA 53.160 -185 D HA 5.100 -185 D CB 44.610 -185 D HB2 2.740 -185 D HB3 2.650 -185 D C 174.340 -186 D N 121.000 -186 D H 9.270 -186 D CA 55.420 -186 D HA 4.420 -186 D CB 39.000 -186 D HB2 3.100 -186 D HB3 2.680 -186 D C 174.630 -187 Y N 124.230 -187 Y H 8.700 -187 Y CA 59.860 -187 Y HA 3.880 -187 Y CB 37.590 -187 Y HB2 2.220 -187 Y HB3 1.700 -187 Y CD1 132.530 -187 Y HD1 5.520 -187 Y CD2 132.530 -187 Y HD2 5.520 -187 Y CE1 116.760 -187 Y HE1 6.200 -187 Y CE2 116.760 -187 Y HE2 6.200 -187 Y C 175.130 -188 N N 128.330 -188 N H 8.030 -188 N CA 51.570 -188 N HA 4.580 -188 N CB 38.850 -188 N HB2 2.430 -188 N HB3 3.100 -188 N ND2 113.340 -188 N HD21 6.780 -188 N HD22 7.730 -188 N C 174.630 -189 E N 123.490 -189 E H 8.760 -189 E CA 58.270 -189 E HA 3.780 -189 E CB 29.190 -189 E HB2 2.050 -189 E HB3 2.050 -189 E CG 36.060 -189 E HG2 2.350 -189 E HG3 2.350 -189 E C 177.520 -190 K N 118.090 -190 K H 8.120 -190 K CA 58.360 -190 K HA 4.120 -190 K CB 32.040 -190 K HB2 1.830 -190 K HB3 1.960 -190 K CG 24.840 -190 K CD 28.690 -190 K CE 42.300 -190 K C 178.250 -191 T N 106.230 -191 T H 7.070 -191 T CA 61.290 -191 T HA 4.230 -191 T CB 69.580 -191 T HB 4.170 -191 T CG2 21.900 -191 T HG2 1.020 -191 T C 176.240 -192 G N 111.840 -192 G H 8.270 -192 G CA 45.980 -192 G HA2 3.850 -192 G HA3 3.500 -192 G C 173.550 -193 V N 115.370 -193 V H 6.670 -193 V CA 59.950 -193 V HA 4.290 -193 V CB 35.230 -193 V HB 1.920 -193 V CG1 21.000 -193 V HG1 0.780 -193 V CG2 20.070 -193 V HG2 0.700 -193 V C 174.660 -194 W N 124.680 -194 W H 8.320 -194 W CA 59.860 -194 W HA 4.440 -194 W CB 28.300 -194 W HB2 3.160 -194 W HB3 3.050 -194 W CD1 128.380 -194 W HD1 7.460 -194 W NE1 130.050 -194 W HE1 10.220 -194 W CE3 120.270 -194 W HE3 7.320 -194 W CZ2 114.590 -194 W HZ2 6.600 -194 W CZ3 122.200 -194 W HZ3 7.290 -194 W CH2 123.830 -194 W HH2 6.880 -194 W C 175.720 -195 E N 124.670 -195 E H 8.320 -195 E CA 56.850 -195 E HA 4.430 -195 E CB 28.100 -195 E HB2 2.430 -195 E HB3 2.740 -195 E CG 40.050 -195 E C 175.650 -196 K N 123.350 -196 K H 8.580 -196 K CA 59.610 -196 K HA 4.090 -196 K CB 29.610 -196 K HB2 2.310 -196 K HB3 2.170 -196 K HG2 2.210 -196 K C 177.330 -197 R N 119.540 -197 R H 8.210 -197 R CA 55.510 -197 R HA 4.780 -197 R CB 33.800 -197 R HB2 1.630 -197 R HB3 1.720 -197 R C 175.030 -198 K N 124.130 -198 K H 8.320 -198 K CA 54.670 -198 K HA 5.620 -198 K CB 36.150 -198 K HB2 1.800 -198 K HB3 1.350 -198 K CG 26.530 -198 K HG2 1.780 -198 K HG3 1.810 -198 K CE 44.610 -198 K HE2 2.880 -198 K HE3 3.550 -198 K C 174.570 -199 I N 118.300 -199 I H 8.910 -199 I CA 58.940 -199 I HA 5.400 -199 I CB 40.210 -199 I HB 1.640 -199 I CG1 26.580 -199 I HG12 1.100 -199 I HG13 1.320 -199 I CG2 18.430 -199 I HG2 0.700 -199 I CD1 13.400 -199 I HD1 0.610 -199 I C 173.720 -200 F N 124.850 -200 F H 9.340 -200 F CA 55.990 -200 F HA 4.900 -200 F CB 39.580 -200 F HB2 2.920 -200 F HB3 3.000 -200 F CD1 130.050 -200 F HD1 6.920 -200 F CD2 130.050 -200 F HD2 6.920 -200 F CE1 130.580 -200 F HE1 7.300 -200 F CE2 130.580 -200 F HE2 7.300 -200 F C 174.490 -201 V N 123.350 -201 V H 9.020 -201 V CA 61.560 -201 V HA 4.790 -201 V CB 32.880 -201 V HB 1.910 -201 V CG1 21.930 -201 V HG1 0.840 -201 V CG2 21.380 -201 V HG2 0.720 -201 V C 174.590 -202 A N 131.500 -202 A H 9.150 -202 A CA 50.050 -202 A HA 5.300 -202 A CB 22.150 -202 A HB 1.080 -202 A C 175.420 -203 T N 117.640 -203 T H 8.610 -203 T CA 62.040 -203 T HA 5.010 -203 T CB 70.560 -203 T HB 4.110 -203 T CG2 21.880 -203 T HG2 1.360 -203 T C 174.570 -204 E N 127.260 -204 E H 9.040 -204 E CA 57.680 -204 E HA 4.090 -204 E CB 30.200 -204 E HB2 1.880 -204 E HB3 1.880 -204 E C 175.440 -205 V N 124.700 -205 V H 8.150 -205 V CA 61.370 -205 V HA 4.210 -205 V CB 33.380 -205 V HB 1.840 -205 V CG1 21.260 -205 V HG1 0.910 -205 V CG2 20.780 -205 V HG2 0.750 -205 V C 174.460 -206 K N 130.190 -206 K H 7.970 -206 K CA 57.540 -206 K HA 4.160 -206 K CB 33.800 -206 K HB2 1.670 -206 K HB3 1.800 -206 K CG 24.910 -206 K HG2 1.370 -206 K HG3 1.480 -206 K CD 29.050 -206 K CE 42.370 -206 K HE2 2.970 -206 K C 176.990 - -S2 -65 0.739340496339 I -110 0.64337351878 L -111 0.686891880513 D -113 0.745542800038 Q -121 0.874123857115 T -123 0.789204846131 I -128 0.652160114173 Y -137 0.84664752399 K -142 0.865842978199 V -146 0.816000670478 V - -pH -6.20 diff --git a/train_model/shifts/A019_bmr15249.tab b/train_model/shifts/A019_bmr15249.tab deleted file mode 100644 index 4423229..0000000 --- a/train_model/shifts/A019_bmr15249.tab +++ /dev/null @@ -1,1500 +0,0 @@ -DATA SEQUENCE GSQEVRRGDFVRNWQLVAAVPLFQKLGPAVLVEIVRALRARTVPAGAVICRIGEPGDRMFFVVEGSVSVATPNPVELGPGAFFGEMALISGEPRSATVSAATTVSLLSLHSADFQMLCSSSPEIAEIFRKTALERRGAAASA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -214 G HA2 3.520 -214 G HA3 3.520 -214 G CA 44.350 -215 S HA 4.470 -215 S HB2 3.880 -215 S HB3 3.850 -215 S C 174.730 -215 S CA 58.580 -215 S CB 63.830 -216 Q H 8.610 -216 Q HA 3.910 -216 Q HE21 7.520 -216 Q HE22 6.840 -216 Q C 175.950 -216 Q CA 56.050 -216 Q CB 29.160 -216 Q N 121.950 -216 Q NE2 112.510 -217 E H 8.390 -217 E HA 4.240 -217 E HB2 1.970 -217 E HB3 1.910 -217 E HG2 2.230 -217 E HG3 2.200 -217 E C 176.590 -217 E CA 56.790 -217 E CB 30.260 -217 E CG 36.280 -217 E N 122.230 -218 V H 8.190 -218 V HA 4.030 -218 V HB 2.030 -218 V HG1 0.940 -218 V HG2 0.900 -218 V C 176.260 -218 V CA 62.690 -218 V CB 32.570 -218 V CG1 20.810 -218 V CG2 21.150 -218 V N 122.100 -219 R H 8.450 -219 R HA 4.320 -219 R HB2 1.830 -219 R HB3 1.750 -219 R HD2 3.170 -219 R HD3 3.120 -219 R HG2 1.610 -219 R HG3 1.560 -219 R C 176.510 -219 R CA 56.120 -219 R CB 30.640 -219 R CD 43.310 -219 R CG 27.200 -219 R N 124.770 -220 R H 8.440 -220 R HA 4.290 -220 R HB2 1.870 -220 R HB3 1.800 -220 R HD2 3.120 -220 R HD3 3.200 -220 R HG2 1.660 -220 R HG3 1.610 -220 R C 177.150 -220 R CA 56.800 -220 R CB 30.920 -220 R CD 43.380 -220 R CG 27.180 -220 R N 122.610 -221 G H 8.520 -221 G HA2 3.950 -221 G HA3 3.950 -221 G C 174.440 -221 G CA 45.750 -221 G N 109.030 -222 D H 8.190 -222 D HA 4.550 -222 D HB2 2.690 -222 D HB3 2.630 -222 D C 180.430 -222 D CA 55.010 -222 D CB 40.870 -222 D N 120.640 -223 F H 8.150 -223 F HA 4.340 -223 F HB2 3.160 -223 F HB3 3.160 -223 F HD1 7.120 -223 F HD2 7.120 -223 F HE1 7.270 -223 F HE2 7.270 -223 F HZ 7.170 -223 F C 176.270 -223 F CA 60.070 -223 F CB 39.280 -223 F CD1 131.930 -223 F CD2 131.930 -223 F CE1 131.300 -223 F CE2 131.300 -223 F CZ 129.620 -223 F N 120.630 -224 V H 7.900 -224 V HA 3.710 -224 V HB 2.080 -224 V HG1 1.030 -224 V HG2 0.930 -224 V C 177.890 -224 V CA 65.840 -224 V CB 31.860 -224 V CG1 22.320 -224 V CG2 21.130 -224 V N 118.490 -225 R H 7.970 -225 R HA 4.140 -225 R HB2 1.830 -225 R HB3 1.790 -225 R HD2 3.220 -225 R HD3 3.190 -225 R HG2 1.680 -225 R HG3 1.590 -225 R C 178.140 -225 R CA 58.220 -225 R CB 29.870 -225 R CD 43.230 -225 R CG 27.210 -225 R N 120.580 -226 N H 8.290 -226 N HA 4.310 -226 N HB2 2.850 -226 N HB3 2.820 -226 N HD21 7.580 -226 N HD22 6.420 -226 N C 175.700 -226 N CA 55.280 -226 N CB 37.730 -226 N N 118.580 -226 N ND2 108.390 -227 W H 8.280 -227 W HA 4.010 -227 W HB2 3.200 -227 W HB3 3.060 -227 W HD1 7.070 -227 W HE1 9.870 -227 W HE3 7.360 -227 W HH2 7.060 -227 W HZ2 7.360 -227 W HZ3 6.920 -227 W C 177.890 -227 W CA 60.290 -227 W CB 28.790 -227 W CD1 127.360 -227 W CE3 120.570 -227 W CH2 124.380 -227 W CZ2 114.470 -227 W CZ3 121.420 -227 W N 120.060 -227 W NE1 128.870 -228 Q H 7.940 -228 Q HA 3.990 -228 Q HB2 2.210 -228 Q HB3 2.090 -228 Q HE21 7.420 -228 Q HE22 6.810 -228 Q HG2 2.470 -228 Q HG3 2.350 -228 Q C 178.560 -228 Q CA 58.300 -228 Q CB 28.490 -228 Q CG 33.940 -228 Q N 114.610 -228 Q NE2 111.530 -229 L H 7.750 -229 L HA 4.100 -229 L HB2 1.840 -229 L HB3 1.430 -229 L HD1 0.850 -229 L HD2 0.780 -229 L HG 1.810 -229 L C 177.870 -229 L CA 57.510 -229 L CB 42.230 -229 L CD1 25.830 -229 L CD2 22.960 -229 L CG 26.920 -229 L N 119.360 -230 V H 7.940 -230 V HA 3.500 -230 V HB 1.880 -230 V HG1 0.600 -230 V HG2 0.520 -230 V C 177.960 -230 V CA 65.140 -230 V CB 31.310 -230 V CG1 22.420 -230 V CG2 21.300 -230 V N 114.610 -231 A H 7.250 -231 A HA 3.990 -231 A HB 1.350 -231 A C 177.960 -231 A CA 53.840 -231 A CB 18.290 -231 A N 120.520 -232 A H 7.430 -232 A HA 4.360 -232 A HB 1.590 -232 A C 176.650 -232 A CA 52.240 -232 A CB 19.930 -232 A N 117.940 -233 V H 7.630 -233 V HA 4.470 -233 V HB 2.220 -233 V HG1 0.830 -233 V HG2 0.490 -233 V CA 59.590 -233 V CB 31.990 -233 V CG1 20.600 -233 V CG2 21.860 -233 V N 119.560 -234 P HB2 1.990 -234 P HB3 1.940 -234 P HD2 4.120 -234 P HD3 4.010 -234 P HG2 2.150 -234 P HG3 2.150 -234 P C 177.900 -234 P CA 65.710 -234 P CB 32.280 -234 P CD 51.350 -234 P CG 27.340 -235 L H 8.300 -235 L HA 3.890 -235 L HB2 1.700 -235 L HB3 1.650 -235 L HD1 0.700 -235 L HD2 0.630 -235 L HG 1.440 -235 L C 177.900 -235 L CA 58.140 -235 L CB 42.590 -235 L CD1 24.770 -235 L CD2 26.040 -235 L CG 26.660 -235 L N 118.790 -236 F H 7.340 -236 F HA 4.300 -236 F HB2 3.110 -236 F HB3 2.980 -236 F C 177.500 -236 F CA 57.940 -236 F CB 37.130 -236 F N 111.310 -237 Q H 7.930 -237 Q HA 4.140 -237 Q HB2 2.230 -237 Q HB3 2.090 -237 Q HE21 7.540 -237 Q HE22 6.770 -237 Q HG2 2.530 -237 Q HG3 2.480 -237 Q C 176.960 -237 Q CA 57.710 -237 Q CB 28.230 -237 Q CG 34.210 -237 Q N 117.510 -237 Q NE2 111.950 -238 K H 7.560 -238 K HA 4.250 -238 K HB2 1.930 -238 K HB3 1.710 -238 K HD2 1.520 -238 K HD3 1.520 -238 K HE2 2.900 -238 K HE3 2.900 -238 K HG2 1.420 -238 K HG3 1.420 -238 K C 176.750 -238 K CA 56.280 -238 K CB 32.680 -238 K CD 28.870 -238 K CE 41.970 -238 K CG 25.440 -238 K N 115.010 -239 L H 7.190 -239 L HA 4.290 -239 L HB2 1.870 -239 L HB3 1.380 -239 L HD1 0.800 -239 L HD2 0.760 -239 L HG 1.700 -239 L C 177.030 -239 L CA 54.360 -239 L CB 43.200 -239 L CD1 23.380 -239 L CD2 26.070 -239 L CG 26.890 -239 L N 118.780 -240 G H 8.570 -240 G HA2 4.330 -240 G HA3 3.850 -240 G CA 44.270 -240 G N 108.970 -241 P HA 4.190 -241 P HB2 2.350 -241 P HB3 1.990 -241 P HD2 3.790 -241 P HD3 3.760 -241 P HG2 2.150 -241 P HG3 2.070 -241 P C 178.400 -241 P CA 66.000 -241 P CB 31.960 -241 P CD 49.880 -241 P CG 29.270 -242 A H 8.280 -242 A HA 4.160 -242 A HB 1.430 -242 A C 180.240 -242 A CA 54.940 -242 A CB 18.210 -242 A N 118.170 -243 V H 7.400 -243 V HA 3.800 -243 V HB 1.990 -243 V HG1 0.990 -243 V HG2 0.910 -243 V C 177.650 -243 V CA 64.700 -243 V CB 32.050 -243 V CG1 22.380 -243 V CG2 21.960 -243 V N 117.880 -244 L H 8.300 -244 L HA 3.800 -244 L HB2 1.780 -244 L HB3 1.470 -244 L HD1 0.820 -244 L HD2 0.680 -244 L HG 1.410 -244 L C 178.020 -244 L CA 58.350 -244 L CB 41.670 -244 L CD1 25.510 -244 L CD2 23.760 -244 L CG 26.890 -244 L N 120.620 -245 V H 7.580 -245 V HA 3.600 -245 V HB 2.160 -245 V HG1 1.160 -245 V HG2 0.970 -245 V C 177.290 -245 V CA 66.830 -245 V CB 31.710 -245 V CG1 22.830 -245 V CG2 21.150 -245 V N 114.630 -246 E H 6.950 -246 E HA 4.040 -246 E HB2 2.090 -246 E HB3 2.040 -246 E HG2 2.360 -246 E HG3 2.290 -246 E C 173.720 -246 E CA 58.560 -246 E CB 29.300 -246 E CG 35.660 -246 E N 116.800 -247 I H 8.160 -247 I HA 3.800 -247 I HB 1.840 -247 I HD1 0.560 -247 I HG12 1.430 -247 I HG13 1.150 -247 I HG2 0.470 -247 I C 177.530 -247 I CA 61.810 -247 I CB 36.120 -247 I CD1 11.500 -247 I CG1 27.960 -247 I CG2 17.430 -247 I N 119.730 -248 V H 8.440 -248 V HA 3.180 -248 V HB 1.780 -248 V HG1 0.340 -248 V HG2 0.230 -248 V C 177.770 -248 V CA 67.140 -248 V CB 30.840 -248 V CG1 23.590 -248 V CG2 21.740 -248 V N 120.460 -249 R H 7.340 -249 R HA 3.880 -249 R HB2 1.800 -249 R HB3 1.800 -249 R HD2 3.100 -249 R HD3 3.070 -249 R HE 7.270 -249 R HG2 1.770 -249 R HG3 1.410 -249 R C 176.780 -249 R CA 58.550 -249 R CB 30.410 -249 R CD 43.610 -249 R CG 27.730 -249 R N 115.430 -249 R NE 84.630 -250 A H 7.390 -250 A HA 4.290 -250 A HB 1.390 -250 A C 178.660 -250 A CA 52.880 -250 A CB 19.750 -250 A N 120.080 -251 L H 7.410 -251 L HA 4.570 -251 L HB2 1.700 -251 L HB3 1.190 -251 L HD1 0.770 -251 L HD2 0.460 -251 L HG 1.960 -251 L C 177.090 -251 L CA 55.490 -251 L CB 43.740 -251 L CD1 24.480 -251 L CD2 27.590 -251 L CG 25.850 -251 L N 119.710 -252 R H 8.420 -252 R HA 4.870 -252 R HB2 1.850 -252 R HB3 1.810 -252 R HD2 3.210 -252 R HD3 3.140 -252 R HG2 1.720 -252 R HG3 1.640 -252 R C 175.750 -252 R CA 53.870 -252 R CB 31.990 -252 R CD 43.260 -252 R CG 27.130 -252 R N 119.450 -253 A H 9.000 -253 A HA 5.260 -253 A HB 1.380 -253 A C 177.620 -253 A CA 51.720 -253 A CB 20.540 -253 A N 128.460 -254 R H 8.730 -254 R HA 4.680 -254 R HB2 1.820 -254 R HB3 1.780 -254 R HD2 3.280 -254 R HD3 3.110 -254 R HG2 1.640 -254 R HG3 1.550 -254 R C 174.130 -254 R CA 55.860 -254 R CB 34.710 -254 R CD 43.930 -254 R CG 26.690 -254 R N 121.020 -255 T H 8.760 -255 T HA 5.420 -255 T HB 3.920 -255 T HG2 1.060 -255 T C 174.260 -255 T CA 61.490 -255 T CB 70.340 -255 T CG2 21.490 -255 T N 121.330 -256 V H 9.310 -256 V HA 4.690 -256 V HB 1.980 -256 V HG1 0.930 -256 V HG2 0.740 -256 V CA 58.230 -256 V CB 34.070 -256 V CG1 21.900 -256 V CG2 20.590 -256 V N 127.020 -257 P HA 4.540 -257 P HB2 2.220 -257 P HB3 2.220 -257 P HD2 3.730 -257 P HD3 3.660 -257 P HG2 1.950 -257 P HG3 1.920 -257 P C 175.020 -257 P CA 61.940 -257 P CB 32.690 -257 P CD 50.950 -257 P CG 26.980 -258 A H 7.790 -258 A HA 3.370 -258 A HB 1.140 -258 A C 178.610 -258 A CA 53.640 -258 A CB 18.420 -258 A N 120.180 -259 G H 8.660 -259 G HA2 4.290 -259 G HA3 3.580 -259 G C 174.330 -259 G CA 44.820 -259 G N 111.290 -260 A H 7.750 -260 A HA 4.260 -260 A HB 1.320 -260 A C 177.080 -260 A CA 52.390 -260 A CB 19.360 -260 A N 123.280 -261 V H 8.500 -261 V HA 3.710 -261 V HB 1.870 -261 V HG1 0.710 -261 V HG2 0.910 -261 V C 176.210 -261 V CA 63.860 -261 V CB 32.200 -261 V CG1 22.160 -261 V CG2 21.980 -261 V N 121.770 -262 I H 9.140 -262 I HA 3.840 -262 I HB 1.210 -262 I HD1 0.580 -262 I HG12 1.520 -262 I HG13 0.690 -262 I HG2 0.250 -262 I C 176.160 -262 I CA 63.310 -262 I CB 39.650 -262 I CD1 15.340 -262 I CG1 28.820 -262 I CG2 17.770 -262 I N 128.920 -263 C H 7.840 -263 C HA 4.940 -263 C HB2 2.990 -263 C HB3 2.910 -263 C C 171.040 -263 C CA 55.930 -263 C CB 31.670 -263 C N 112.460 -264 R H 8.780 -264 R HA 4.750 -264 R HB2 1.660 -264 R HB3 1.420 -264 R HD2 3.210 -264 R HD3 3.130 -264 R HG2 1.640 -264 R HG3 1.560 -264 R C 174.430 -264 R CA 54.640 -264 R CB 33.130 -264 R CD 43.370 -264 R CG 28.070 -264 R N 123.690 -265 I H 8.090 -265 I HA 3.310 -265 I HB 1.640 -265 I HD1 0.880 -265 I HG12 1.280 -265 I HG13 1.010 -265 I HG2 0.800 -265 I C 174.700 -265 I CA 62.410 -265 I CB 38.240 -265 I CD1 14.090 -265 I CG1 28.960 -265 I CG2 15.180 -265 I N 123.500 -266 G H 8.550 -266 G HA2 4.280 -266 G HA3 3.540 -266 G C 174.400 -266 G CA 45.290 -266 G N 111.620 -267 E H 7.620 -267 E HA 4.750 -267 E HB2 2.210 -267 E HB3 2.000 -267 E HG2 2.500 -267 E HG3 2.310 -267 E CA 54.240 -267 E CB 29.090 -267 E CG 36.810 -267 E N 121.010 -268 P HA 4.480 -268 P HB2 2.270 -268 P HB3 1.790 -268 P HD2 3.900 -268 P HD3 3.660 -268 P HG2 2.090 -268 P HG3 2.000 -268 P C 177.590 -268 P CA 62.830 -268 P CB 31.850 -268 P CD 50.240 -268 P CG 27.680 -269 G H 9.290 -269 G HA2 4.450 -269 G HA3 2.990 -269 G C 172.160 -269 G CA 44.840 -269 G N 109.450 -270 D HA 4.480 -270 D HB2 2.960 -270 D HB3 2.470 -270 D C 174.710 -270 D CA 52.790 -270 D CB 41.330 -271 R H 6.980 -271 R HA 4.730 -271 R HB2 1.420 -271 R HB3 1.420 -271 R HD2 3.180 -271 R HD3 2.610 -271 R HE 7.770 -271 R HG2 1.030 -271 R HG3 0.750 -271 R C 172.990 -271 R CA 54.040 -271 R CB 32.150 -271 R CD 43.000 -271 R CG 24.060 -271 R N 113.170 -271 R NE 83.940 -272 M H 8.480 -272 M HA 4.420 -272 M HB2 1.790 -272 M HB3 1.790 -272 M HE 0.950 -272 M HG2 1.650 -272 M HG3 1.610 -272 M C 172.630 -272 M CA 53.860 -272 M CB 32.010 -272 M CE 17.460 -272 M CG 29.800 -272 M N 117.580 -273 F H 8.440 -273 F HA 5.270 -273 F HB2 2.240 -273 F HB3 0.880 -273 F HD1 6.550 -273 F HD2 6.550 -273 F HE1 6.980 -273 F HZ 6.470 -273 F C 173.500 -273 F CA 56.490 -273 F CB 43.950 -273 F CD1 132.960 -273 F CD2 132.960 -273 F CE1 129.950 -273 F CZ 129.870 -273 F N 114.030 -274 F H 9.300 -274 F HA 5.130 -274 F HB2 3.040 -274 F HB3 2.910 -274 F HD1 7.200 -274 F HD2 7.200 -274 F HE1 7.050 -274 F HE2 7.050 -274 F HZ 6.750 -274 F C 175.620 -274 F CA 56.340 -274 F CB 41.250 -274 F CD1 132.850 -274 F CD2 132.850 -274 F CE1 130.340 -274 F CE2 130.340 -274 F CZ 128.010 -274 F N 117.150 -275 V H 9.140 -275 V HA 3.990 -275 V HB 2.330 -275 V HG1 0.880 -275 V HG2 0.640 -275 V C 175.730 -275 V CA 63.600 -275 V CB 31.690 -275 V CG1 21.530 -275 V CG2 22.330 -275 V N 123.480 -276 V H 8.940 -276 V HA 4.180 -276 V HB 1.990 -276 V HG1 0.960 -276 V HG2 0.830 -276 V C 175.220 -276 V CA 64.090 -276 V CB 32.480 -276 V CG1 21.810 -276 V CG2 21.660 -276 V N 127.420 -277 E H 7.600 -277 E HA 4.470 -277 E HB2 2.000 -277 E HB3 1.950 -277 E HG2 2.280 -277 E HG3 2.240 -277 E C 174.230 -277 E CA 56.150 -277 E CB 34.120 -277 E CG 31.830 -277 E N 116.860 -278 G H 8.460 -278 G HA2 4.570 -278 G HA3 3.640 -278 G C 170.400 -278 G CA 44.240 -278 G N 112.270 -279 S H 7.290 -279 S HA 5.460 -279 S HB2 3.670 -279 S HB3 3.540 -279 S C 174.400 -279 S CA 56.340 -279 S CB 66.300 -279 S N 106.500 -280 V H 8.850 -280 V HA 4.870 -280 V HB 1.650 -280 V HG1 0.590 -280 V HG2 0.300 -280 V C 173.630 -280 V CA 58.520 -280 V CB 33.730 -280 V CG1 22.390 -280 V CG2 19.270 -280 V N 112.870 -281 S H 9.100 -281 S HA 4.880 -281 S HB2 3.490 -281 S HB3 3.410 -281 S C 173.600 -281 S CA 56.270 -281 S CB 63.960 -281 S N 115.180 -282 V H 9.240 -282 V HA 3.940 -282 V HB 1.670 -282 V HG1 0.520 -282 V HG2 -0.230 -282 V C 176.030 -282 V CA 61.220 -282 V CB 31.630 -282 V CG1 19.490 -282 V CG2 20.580 -282 V N 128.790 -283 A H 8.610 -283 A HA 4.460 -283 A HB 1.290 -283 A C 179.390 -283 A CA 51.980 -283 A CB 16.510 -283 A N 131.360 -284 T H 7.970 -284 T HA 4.380 -284 T HB 4.350 -284 T HG2 0.780 -284 T CA 61.030 -284 T CB 66.180 -284 T CG2 23.510 -284 T N 114.620 -285 P HA 4.040 -285 P HB2 2.310 -285 P HB3 1.800 -285 P HD2 3.800 -285 P HD3 3.720 -285 P HG2 1.980 -285 P HG3 1.980 -285 P C 177.760 -285 P CA 66.560 -285 P CB 31.560 -285 P CD 50.650 -285 P CG 27.360 -286 N H 7.570 -286 N HA 5.210 -286 N HB2 2.670 -286 N HB3 2.620 -286 N HD21 7.530 -286 N HD22 6.880 -286 N CA 50.260 -286 N CB 38.660 -286 N N 113.150 -286 N ND2 113.390 -287 P HA 4.460 -287 P HB2 2.150 -287 P HB3 1.720 -287 P HD2 3.770 -287 P HD3 3.700 -287 P HG2 1.940 -287 P HG3 1.910 -287 P C 176.060 -287 P CA 64.030 -287 P CB 32.770 -287 P CD 51.530 -287 P CG 27.070 -288 V H 7.780 -288 V HA 4.280 -288 V HB 1.530 -288 V HG1 0.840 -288 V HG2 0.810 -288 V C 173.850 -288 V CA 60.600 -288 V CB 36.000 -288 V CG1 21.300 -288 V CG2 20.380 -288 V N 119.990 -289 E H 8.410 -289 E HA 5.250 -289 E HB2 1.840 -289 E HB3 1.790 -289 E HG2 2.120 -289 E HG3 1.940 -289 E C 175.890 -289 E CA 54.520 -289 E CB 31.890 -289 E CG 36.800 -289 E N 125.820 -290 L H 8.580 -290 L HA 4.680 -290 L HB2 1.580 -290 L HB3 1.550 -290 L HD1 0.910 -290 L HD2 0.860 -290 L HG 1.360 -290 L C 175.320 -290 L CA 53.350 -290 L CB 43.730 -290 L CD1 23.170 -290 L CD2 26.180 -290 L CG 26.320 -290 L N 124.420 -291 G H 8.190 -291 G HA2 5.010 -291 G HA3 3.730 -291 G CA 43.390 -291 G N 110.380 -292 P HA 3.870 -292 P HB2 2.330 -292 P HB3 2.330 -292 P HD2 4.010 -292 P HD3 3.440 -292 P HG2 2.240 -292 P HG3 1.890 -292 P C 178.140 -292 P CA 64.050 -292 P CB 31.840 -292 P CD 49.520 -292 P CG 28.810 -293 G H 9.350 -293 G HA2 4.620 -293 G HA3 3.840 -293 G C 173.620 -293 G CA 45.560 -293 G N 114.250 -294 A H 8.280 -294 A HA 4.580 -294 A HB 1.600 -294 A C 176.140 -294 A CA 51.280 -294 A CB 22.620 -294 A N 121.850 -295 F H 7.880 -295 F HA 5.760 -295 F HB2 2.700 -295 F HB3 2.540 -295 F HD1 7.120 -295 F HD2 7.120 -295 F C 174.100 -295 F CA 54.170 -295 F CB 43.360 -295 F CD1 133.570 -295 F CD2 133.570 -295 F N 112.550 -296 F H 8.890 -296 F HA 5.630 -296 F HB2 3.220 -296 F HB3 3.140 -296 F C 174.370 -296 F CA 56.330 -296 F CB 40.830 -296 F N 112.440 -297 G H 9.380 -297 G HA2 4.260 -297 G HA3 4.230 -297 G C 172.480 -297 G CA 44.910 -297 G N 108.130 -298 E H 10.370 -298 E HA 3.570 -298 E HB2 1.680 -298 E HB3 1.430 -298 E C 177.320 -298 E CA 57.250 -298 E CB 28.550 -298 E N 119.260 -299 M H 6.960 -299 M HA 3.740 -299 M HB2 2.350 -299 M HB3 2.350 -299 M HE 2.030 -299 M HG2 2.630 -299 M HG3 2.630 -299 M C 178.800 -299 M CA 60.480 -299 M CB 32.350 -299 M CE 15.990 -299 M CG 31.500 -299 M N 118.500 -300 A H 8.540 -300 A HA 4.240 -300 A HB 1.300 -300 A C 180.140 -300 A CA 55.040 -300 A CB 20.090 -300 A N 122.560 -301 L H 6.200 -301 L HA 3.780 -301 L HB2 0.790 -301 L HB3 0.750 -301 L HD1 0.130 -301 L HD2 -0.120 -301 L HG 1.260 -301 L C 178.580 -301 L CA 56.500 -301 L CB 40.310 -301 L CD1 22.240 -301 L CD2 25.020 -301 L CG 26.550 -301 L N 114.940 -302 I H 7.520 -302 I HA 3.860 -302 I HB 1.650 -302 I HD1 0.760 -302 I HG12 1.220 -302 I HG13 1.200 -302 I HG2 0.920 -302 I C 177.420 -302 I CA 63.500 -302 I CB 39.480 -302 I CD1 14.240 -302 I CG1 28.980 -302 I CG2 16.880 -302 I N 117.880 -303 S H 8.110 -303 S HA 4.480 -303 S HB2 3.960 -303 S HB3 3.870 -303 S C 176.000 -303 S CA 59.260 -303 S CB 65.950 -303 S N 111.790 -304 G H 7.890 -304 G HA2 4.160 -304 G HA3 3.830 -304 G C 173.940 -304 G CA 45.990 -304 G N 112.640 -305 E H 7.880 -305 E HA 4.440 -305 E HB2 1.690 -305 E HB3 1.690 -305 E HG2 2.200 -305 E HG3 2.160 -305 E CA 54.780 -305 E CB 29.140 -305 E CG 36.630 -305 E N 120.490 -306 P HA 4.380 -306 P HB2 1.930 -306 P HB3 1.470 -306 P HD2 3.740 -306 P HD3 3.490 -306 P HG2 1.930 -306 P HG3 1.840 -306 P C 179.010 -306 P CA 61.760 -306 P CB 32.240 -306 P CD 50.120 -306 P CG 27.450 -307 R H 9.130 -307 R HA 4.350 -307 R HB2 1.830 -307 R HB3 1.750 -307 R HD2 3.170 -307 R HD3 3.120 -307 R HG2 1.620 -307 R HG3 1.550 -307 R C 179.010 -307 R CA 55.980 -307 R CB 30.740 -307 R CD 43.220 -307 R CG 27.150 -307 R N 116.410 -308 S H 9.720 -308 S HA 4.260 -308 S HB2 4.280 -308 S HB3 4.260 -308 S C 173.680 -308 S CA 59.800 -308 S CB 65.700 -308 S N 118.500 -309 A H 7.330 -309 A HA 4.450 -309 A HB 0.910 -309 A C 174.530 -309 A CA 51.350 -309 A CB 22.030 -309 A N 120.170 -310 T H 8.670 -310 T HA 4.720 -310 T HB 3.990 -310 T HG2 1.300 -310 T C 173.690 -310 T CA 61.450 -310 T CB 69.770 -310 T CG2 22.610 -310 T N 118.570 -311 V H 8.870 -311 V HA 4.890 -311 V HB 1.690 -311 V HG1 0.650 -311 V HG2 -0.170 -311 V C 174.900 -311 V CA 60.890 -311 V CB 33.650 -311 V CG1 20.900 -311 V CG2 20.480 -311 V N 127.370 -312 S H 8.850 -312 S HA 5.220 -312 S HB2 3.460 -312 S HB3 3.440 -312 S C 172.500 -312 S CA 55.970 -312 S CB 66.310 -312 S N 121.610 -313 A H 8.860 -313 A HA 4.240 -313 A HB 1.610 -313 A C 177.590 -313 A CA 53.010 -313 A CB 19.270 -313 A N 125.190 -314 A H 9.110 -314 A HA 4.310 -314 A HB 1.220 -314 A C 177.690 -314 A CA 54.000 -314 A CB 18.750 -314 A N 132.220 -315 T H 7.490 -315 T HA 4.490 -315 T HB 4.630 -315 T HG2 1.120 -315 T C 173.700 -315 T CA 59.650 -315 T CB 72.620 -315 T CG2 20.650 -315 T N 109.000 -316 T H 8.390 -316 T HA 4.640 -316 T HB 4.000 -316 T HG2 1.100 -316 T C 176.700 -316 T CA 65.330 -316 T CB 68.710 -316 T CG2 22.240 -316 T N 115.920 -317 V H 9.220 -317 V HA 5.160 -317 V HB 1.930 -317 V HG1 0.940 -317 V HG2 0.930 -317 V C 173.950 -317 V CA 59.570 -317 V CB 36.030 -317 V CG1 23.040 -317 V CG2 21.880 -317 V N 130.260 -318 S H 8.660 -318 S HA 5.180 -318 S HB2 3.830 -318 S HB3 3.750 -318 S C 173.360 -318 S CA 56.820 -318 S CB 64.300 -318 S N 121.050 -319 L H 9.330 -319 L HA 5.630 -319 L HB2 1.900 -319 L HB3 1.640 -319 L HD1 0.940 -319 L HD2 0.760 -319 L HG 1.750 -319 L C 177.070 -319 L CA 53.050 -319 L CB 47.140 -319 L CD1 26.070 -319 L CD2 26.420 -319 L CG 26.990 -319 L N 125.260 -320 L H 9.030 -320 L HA 5.310 -320 L HB2 1.840 -320 L HB3 1.520 -320 L HD1 0.830 -320 L HD2 0.710 -320 L HG 1.620 -320 L C 176.260 -320 L CA 53.340 -320 L CB 46.240 -320 L CD1 23.100 -320 L CD2 26.450 -320 L CG 26.400 -320 L N 120.190 -321 S H 9.600 -321 S HA 5.370 -321 S HB2 3.630 -321 S HB3 3.440 -321 S C 172.840 -321 S CA 56.270 -321 S CB 66.570 -321 S N 117.700 -322 L H 8.290 -322 L HA 4.930 -322 L HB2 1.710 -322 L HB3 1.300 -322 L HD1 0.960 -322 L HD2 0.770 -322 L HG 1.640 -322 L C 175.080 -322 L CA 52.780 -322 L CB 46.580 -322 L CD1 25.120 -322 L CD2 24.570 -322 L CG 26.930 -322 L N 124.240 -323 H H 9.690 -323 H HA 4.420 -323 H HB2 3.270 -323 H HB3 3.270 -323 H HD2 6.920 -323 H HE1 7.680 -323 H C 176.310 -323 H CA 57.860 -323 H CB 31.610 -323 H CD2 119.890 -323 H CE1 138.350 -323 H N 126.800 -324 S H 7.770 -324 S HA 3.770 -324 S HB2 3.670 -324 S HB3 3.570 -324 S C 175.850 -324 S CA 62.190 -324 S CB 62.840 -324 S N 118.290 -325 A H 9.640 -325 A HA 4.200 -325 A HB 1.500 -325 A C 180.600 -325 A CA 55.900 -325 A CB 18.280 -325 A N 124.510 -326 D H 7.290 -326 D HA 4.610 -326 D HB2 2.700 -326 D HB3 2.500 -326 D C 177.770 -326 D CA 56.730 -326 D CB 42.270 -326 D N 117.250 -327 F H 8.690 -327 F HA 4.040 -327 F HB2 3.230 -327 F HB3 2.520 -327 F HD1 6.820 -327 F HD2 6.820 -327 F HE1 6.350 -327 F HE2 6.350 -327 F HZ 6.530 -327 F C 177.010 -327 F CA 61.660 -327 F CB 38.960 -327 F CD1 131.610 -327 F CD2 131.610 -327 F CE1 131.720 -327 F CE2 131.720 -327 F CZ 128.820 -327 F N 122.870 -328 Q H 8.390 -328 Q HA 3.810 -328 Q HB2 2.160 -328 Q HB3 2.120 -328 Q HE21 7.500 -328 Q HE22 6.850 -328 Q HG2 2.570 -328 Q HG3 2.540 -328 Q C 178.820 -328 Q CA 58.980 -328 Q CB 27.490 -328 Q CG 33.470 -328 Q N 119.530 -328 Q NE2 111.640 -329 M H 7.390 -329 M HA 4.090 -329 M HB2 2.310 -329 M HB3 2.230 -329 M HE 2.000 -329 M HG2 2.730 -329 M HG3 2.480 -329 M C 178.800 -329 M CA 58.970 -329 M CB 31.470 -329 M CE 16.950 -329 M CG 31.810 -329 M N 120.170 -330 L H 8.310 -330 L HA 3.820 -330 L HB2 2.080 -330 L HB3 1.500 -330 L HD1 0.970 -330 L HD2 0.880 -330 L C 177.860 -330 L CA 58.390 -330 L CB 41.300 -330 L CD1 26.520 -330 L CD2 23.920 -330 L N 123.230 -331 C H 7.960 -331 C HA 3.730 -331 C HB2 2.700 -331 C HB3 2.460 -331 C C 176.380 -331 C CA 63.910 -331 C CB 26.860 -331 C N 114.490 -332 S H 7.990 -332 S HA 4.110 -332 S HB2 3.920 -332 S HB3 3.880 -332 S C 175.800 -332 S CA 60.860 -332 S CB 63.050 -332 S N 113.420 -333 S H 7.900 -333 S HA 4.330 -333 S HB2 3.890 -333 S HB3 3.860 -333 S CA 60.540 -333 S CB 64.100 -333 S N 115.280 -334 S H 7.540 -334 S HA 4.950 -334 S HB2 3.720 -334 S HB3 3.640 -334 S CA 54.570 -334 S CB 62.790 -334 S N 114.170 -335 P HA 4.330 -335 P HB2 2.400 -335 P HB3 1.930 -335 P HD2 3.900 -335 P HD3 3.480 -335 P HG2 2.130 -335 P HG3 2.000 -335 P C 179.020 -335 P CA 64.750 -335 P CB 31.880 -335 P CD 50.230 -335 P CG 27.580 -336 E H 8.730 -336 E HA 4.010 -336 E HB2 1.970 -336 E HB3 1.810 -336 E HG2 2.280 -336 E HG3 2.190 -336 E C 179.220 -336 E CA 59.810 -336 E CB 29.250 -336 E CG 36.640 -336 E N 117.240 -337 I H 7.620 -337 I HA 3.500 -337 I HB 1.720 -337 I HD1 0.670 -337 I HG12 1.310 -337 I HG13 0.860 -337 I HG2 0.460 -337 I C 177.590 -337 I CA 63.960 -337 I CB 36.690 -337 I CD1 12.830 -337 I CG1 29.930 -337 I CG2 18.220 -337 I N 120.890 -338 A H 8.160 -338 A HA 4.000 -338 A HB 1.540 -338 A C 180.090 -338 A CA 55.950 -338 A CB 18.260 -338 A N 122.330 -339 E H 7.830 -339 E HA 4.200 -339 E HB2 2.100 -339 E HB3 2.030 -339 E HG2 2.340 -339 E HG3 2.280 -339 E C 178.340 -339 E CA 58.650 -339 E CB 29.310 -339 E CG 35.650 -339 E N 115.930 -340 I H 7.400 -340 I HA 3.750 -340 I HB 1.740 -340 I HD1 0.740 -340 I HG12 1.080 -340 I HG13 1.060 -340 I HG2 0.820 -340 I C 180.430 -340 I CA 65.540 -340 I CB 37.710 -340 I CD1 13.650 -340 I CG1 29.120 -340 I CG2 16.530 -340 I N 121.100 -341 F H 8.120 -341 F HA 4.400 -341 F HB2 3.170 -341 F HB3 2.960 -341 F HD1 6.660 -341 F HD2 6.660 -341 F HE1 6.310 -341 F HE2 6.310 -341 F C 177.360 -341 F CA 60.480 -341 F CB 38.110 -341 F CD1 130.710 -341 F CD2 130.710 -341 F CE1 130.710 -341 F CE2 130.710 -341 F N 120.290 -342 R H 8.450 -342 R HA 3.990 -342 R HB2 1.970 -342 R HB3 1.930 -342 R HD2 3.190 -342 R HD3 3.190 -342 R HG2 1.520 -342 R HG3 1.520 -342 R C 179.240 -342 R CA 60.370 -342 R CB 30.640 -342 R CD 43.200 -342 R CG 28.220 -342 R N 118.570 -343 K H 8.920 -343 K HA 4.010 -343 K HB2 2.000 -343 K HB3 1.900 -343 K HD2 1.690 -343 K HD3 1.650 -343 K HE2 2.960 -343 K HE3 2.900 -343 K HG2 1.610 -343 K HG3 1.450 -343 K C 179.520 -343 K CA 59.760 -343 K CB 32.370 -343 K CD 29.440 -343 K CE 42.040 -343 K CG 25.440 -343 K N 119.290 -344 T H 8.180 -344 T HA 3.980 -344 T HB 4.450 -344 T HG2 1.120 -344 T C 175.490 -344 T CA 67.300 -344 T CB 68.700 -344 T CG2 22.250 -344 T N 117.150 -345 A H 8.400 -345 A HA 3.950 -345 A HB 1.530 -345 A C 179.630 -345 A CA 55.490 -345 A CB 19.030 -345 A N 123.530 -346 L H 7.740 -346 L HA 4.030 -346 L HB2 1.850 -346 L HB3 1.660 -346 L HD1 0.900 -346 L HD2 0.870 -346 L HG 1.770 -346 L C 180.340 -346 L CA 57.960 -346 L CB 41.960 -346 L CD1 24.790 -346 L CD2 23.890 -346 L CG 27.000 -346 L N 117.070 -347 E H 8.070 -347 E HA 4.020 -347 E HB2 2.270 -347 E HB3 2.230 -347 E HG2 2.440 -347 E HG3 2.090 -347 E C 179.700 -347 E CA 59.030 -347 E CB 29.510 -347 E CG 36.370 -347 E N 120.780 -348 R H 8.060 -348 R HA 3.880 -348 R HB2 1.540 -348 R HB3 1.540 -348 R C 177.350 -348 R CA 58.870 -348 R CB 31.280 -348 R N 119.270 -349 R H 7.840 -349 R HA 4.100 -349 R HB2 1.950 -349 R HB3 1.920 -349 R HD2 3.220 -349 R HD3 3.170 -349 R HG2 1.810 -349 R HG3 1.520 -349 R C 178.060 -349 R CA 58.030 -349 R CB 30.610 -349 R CD 43.290 -349 R CG 28.280 -349 R N 119.340 -350 G H 7.920 -350 G HA2 3.990 -350 G HA3 3.960 -350 G C 174.360 -350 G CA 45.670 -350 G N 106.750 -351 A H 8.010 -351 A HA 4.340 -351 A HB 1.450 -351 A C 177.730 -351 A CA 52.640 -351 A CB 19.280 -351 A N 123.320 -352 A H 8.090 -352 A HA 4.340 -352 A HB 1.440 -352 A C 177.590 -352 A CA 52.500 -352 A CB 18.960 -352 A N 122.220 -353 A H 8.120 -353 A HA 4.340 -353 A HB 1.420 -353 A C 177.690 -353 A CA 52.440 -353 A CB 19.380 -353 A N 122.560 -354 S H 8.170 -354 S HA 4.420 -354 S HB2 3.870 -354 S HB3 3.840 -354 S C 173.260 -354 S CA 58.210 -354 S CB 64.050 -354 S N 115.090 -355 A H 7.940 -355 A HA 4.130 -355 A HB 1.330 -355 A CA 53.920 -355 A CB 20.210 -355 A N 131.270 - -S2 - -pH -7.00 diff --git a/train_model/shifts/A020_bmr6252.tab b/train_model/shifts/A020_bmr6252.tab deleted file mode 100644 index 3d86c47..0000000 --- a/train_model/shifts/A020_bmr6252.tab +++ /dev/null @@ -1,906 +0,0 @@ -DATA SEQUENCE KEQLYTGLTEKEANQMQALLLSNDVNVSKEMDKSGNMTLSVEKEDFVRAITILNNNGFFADIEVIFSQLVASENAKINYLKEQDIERLLSKIPGVIDCSVSLNVNNNESQPSSAAVLVISSVIQIKNLVKNSVDDLKLENISVVIKSSSGQDG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -21 K H 8.190 -21 K N 121.540 -21 K HA 4.330 -21 K CA 55.850 -21 K CB 34.600 -21 K C 175.660 -22 E H 8.940 -22 E N 121.060 -22 E HA 4.340 -22 E CA 54.550 -22 E CB 32.020 -22 E C 175.720 -23 Q H 8.620 -23 Q N 123.670 -23 Q HA 4.090 -23 Q CA 57.040 -23 Q CB 29.850 -23 Q C 175.350 -24 L H 9.170 -24 L N 125.810 -24 L HA 4.190 -24 L CA 55.800 -24 L CB 43.810 -24 L C 174.380 -25 Y H 6.900 -25 Y N 110.160 -25 Y HA 4.790 -25 Y CA 57.450 -25 Y CB 45.360 -25 Y C 173.830 -26 T H 8.590 -26 T N 113.000 -26 T HA 5.020 -26 T CA 59.620 -26 T CB 70.890 -26 T C 174.150 -27 G H 8.720 -27 G N 109.210 -27 G HA2 3.880 -27 G HA3 3.540 -27 G CA 46.390 -27 G C 175.060 -28 L H 8.420 -28 L N 118.930 -28 L HA 4.460 -28 L CA 53.900 -28 L CB 44.090 -28 L C 178.300 -29 T H 8.890 -29 T N 112.050 -29 T HA 4.540 -29 T CA 60.850 -29 T CB 70.820 -29 T C 175.600 -30 E H 8.770 -30 E N 122.010 -30 E HA 3.830 -30 E CA 60.280 -30 E CB 29.530 -30 E C 178.230 -31 K H 8.200 -31 K N 117.500 -31 K HA 3.920 -31 K CA 59.620 -31 K CB 32.640 -31 K C 179.240 -32 E H 7.640 -32 E N 119.640 -32 E HA 4.070 -32 E CA 59.540 -32 E CB 29.860 -32 E C 179.050 -33 A H 8.770 -33 A N 120.590 -33 A HA 3.780 -33 A CA 55.240 -33 A CB 18.170 -33 A C 179.390 -34 N H 8.410 -34 N N 116.320 -34 N HA 4.400 -34 N CA 55.850 -34 N CB 37.350 -34 N C 178.840 -35 Q H 7.730 -35 Q N 120.830 -35 Q HA 4.090 -35 Q CA 58.990 -35 Q CB 29.020 -35 Q C 179.370 -36 M H 8.120 -36 M N 118.930 -36 M HA 3.460 -36 M CA 59.520 -36 M CB 33.910 -36 M C 177.180 -37 Q H 8.750 -37 Q N 109.210 -37 Q HA 3.630 -37 Q CA 59.520 -37 Q CB 28.720 -37 Q C 177.020 -38 A H 7.950 -38 A N 118.930 -38 A HA 3.940 -38 A CA 55.290 -38 A CB 17.680 -38 A C 180.490 -39 L H 7.420 -39 L N 119.400 -39 L HA 4.020 -39 L CA 57.500 -39 L CB 41.720 -39 L C 179.760 -40 L H 8.060 -40 L N 120.830 -40 L HA 3.800 -40 L CA 58.700 -40 L CB 40.360 -40 L C 179.550 -41 L H 8.830 -41 L N 121.780 -41 L HA 4.090 -41 L CA 58.370 -41 L CB 41.720 -41 L C 182.000 -42 S H 7.950 -42 S N 114.660 -42 S HA 4.270 -42 S CA 61.420 -42 S CB 62.950 -42 S C 174.120 -43 N H 7.490 -43 N N 119.640 -43 N HA 4.690 -43 N CA 53.740 -43 N CB 41.390 -43 N C 172.500 -44 D H 7.910 -44 D N 114.190 -44 D HA 4.190 -44 D CA 55.700 -44 D CB 39.100 -44 D C 174.330 -45 V H 7.760 -45 V N 119.170 -45 V HA 3.980 -45 V CA 61.180 -45 V CB 32.560 -45 V C 174.540 -46 N H 8.720 -46 N N 124.860 -46 N HA 4.500 -46 N CA 53.330 -46 N CB 38.280 -46 N C 174.540 -47 V H 7.500 -47 V N 121.060 -47 V HA 4.830 -47 V CA 58.720 -47 V CB 34.680 -47 V C 173.710 -48 S H 8.830 -48 S N 121.780 -48 S HA 4.690 -48 S CA 56.920 -48 S CB 64.690 -48 S C 172.310 -49 K H 8.710 -49 K N 125.570 -49 K HA 5.250 -49 K CA 54.550 -49 K CB 35.670 -49 K C 174.720 -50 E H 8.480 -50 E N 123.910 -50 E HA 4.560 -50 E CA 54.640 -50 E CB 34.110 -50 E C 173.740 -51 M H 8.670 -51 M N 124.380 -51 M HA 5.020 -51 M CA 54.960 -51 M CB 35.420 -51 M C 176.320 -52 D H 8.980 -52 D N 126.990 -52 D HA 4.690 -52 D CA 52.350 -52 D CB 41.880 -52 D C 178.280 -53 K H 8.260 -53 K N 117.030 -53 K HA 4.020 -53 K CA 58.150 -53 K CB 32.070 -53 K C 179.260 -54 S H 8.350 -54 S N 114.900 -54 S HA 4.420 -54 S CA 58.540 -54 S CB 63.970 -54 S C 174.370 -55 G H 7.980 -55 G N 109.210 -55 G HA2 3.930 -55 G CA 45.070 -55 G C 173.960 -56 N H 8.120 -56 N N 118.930 -56 N HA 4.830 -56 N CA 52.020 -56 N CB 39.430 -56 N C 173.880 -57 M H 9.280 -57 M N 116.800 -57 M HA 5.250 -57 M CA 53.740 -57 M CB 34.190 -57 M C 175.630 -58 T H 8.780 -58 T N 116.560 -58 T HA 4.980 -58 T CA 60.600 -58 T CB 71.720 -58 T C 174.330 -59 L H 8.300 -59 L N 124.620 -59 L HA 5.450 -59 L CA 52.920 -59 L CB 46.050 -59 L C 176.020 -60 S H 8.820 -60 S N 117.980 -60 S HA 5.230 -60 S CA 57.740 -60 S CB 65.750 -60 S C 172.030 -61 V H 8.700 -61 V N 114.190 -61 V HA 4.830 -61 V CA 58.510 -61 V CB 36.400 -61 V C 174.810 -62 E H 9.210 -62 E N 122.250 -62 E HA 4.310 -62 E CA 56.920 -62 E CB 29.290 -62 E C 179.190 -63 K H 8.990 -63 K N 124.150 -63 K HA 3.670 -63 K CA 60.520 -63 K CB 32.400 -63 K C 179.160 -64 E H 9.230 -64 E N 116.800 -64 E HA 4.070 -64 E CA 58.970 -64 E CB 28.960 -64 E C 176.960 -65 D H 7.920 -65 D N 117.270 -65 D HA 4.960 -65 D CA 54.390 -65 D CB 43.270 -65 D C 175.770 -66 F H 7.600 -66 F N 122.250 -66 F HA 3.650 -66 F CA 63.380 -66 F CB 40.410 -66 F C 175.460 -67 V H 8.370 -67 V N 117.510 -67 V HA 3.380 -67 V CA 66.820 -67 V CB 31.090 -67 V C 179.560 -68 R H 8.530 -68 R N 122.960 -68 R HA 3.920 -68 R CA 59.620 -68 R CB 30.430 -68 R C 177.970 -69 A H 8.500 -69 A N 119.880 -69 A HA 3.760 -69 A CA 54.960 -69 A CB 19.640 -69 A C 178.920 -70 I H 8.120 -70 I N 117.270 -70 I HA 3.570 -70 I CA 63.140 -70 I CB 36.730 -70 I C 177.860 -71 T H 7.920 -71 T N 117.510 -71 T HA 4.190 -71 T CA 66.650 -71 T CB 68.780 -71 T C 176.950 -72 I H 7.980 -72 I N 121.540 -72 I HA 3.590 -72 I CA 65.180 -72 I CB 38.690 -72 I C 179.480 -73 L H 8.230 -73 L N 119.640 -73 L HA 3.890 -73 L CA 59.050 -73 L CB 40.410 -73 L C 179.540 -74 N H 9.140 -74 N N 119.880 -74 N HA 4.600 -74 N CA 55.940 -74 N CB 37.870 -74 N C 179.340 -75 N H 8.500 -75 N N 118.460 -75 N HA 4.420 -75 N CA 54.880 -75 N CB 37.870 -75 N C 175.920 -76 N H 7.540 -76 N N 116.080 -76 N HA 4.670 -76 N CA 53.330 -76 N CB 41.880 -76 N C 173.360 -77 G H 7.510 -77 G N 106.360 -77 G HA2 3.440 -77 G HA3 3.440 -77 G CA 46.460 -77 G C 173.120 -78 F H 8.000 -78 F N 116.080 -78 F CA 55.370 -78 F CB 42.210 -78 F C 173.910 -83 F HA 4.420 -83 F CA 57.990 -83 F CB 39.880 -83 F C 175.330 -84 A H 7.920 -84 A N 123.910 -84 A HA 4.090 -84 A CA 52.840 -84 A CB 19.390 -84 A C 177.250 -85 D H 8.170 -85 D N 118.930 -85 D HA 4.500 -85 D CA 54.310 -85 D CB 40.900 -85 D C 176.270 -86 I H 7.830 -86 I N 119.880 -86 I HA 4.270 -86 I CA 61.090 -86 I CB 38.850 -86 I C 176.000 -87 E H 8.280 -87 E N 124.150 -87 E HA 4.170 -87 E CA 56.430 -87 E CB 30.110 -87 E C 176.080 -88 V H 8.090 -88 V N 122.150 -88 V HA 4.270 -88 V CA 62.240 -88 V CB 32.560 -88 V C 175.650 -89 I H 8.030 -89 I N 125.330 -89 I HA 4.040 -89 I CA 60.600 -89 I CB 38.690 -89 I C 174.530 -90 F H 8.220 -90 F N 124.860 -90 F CA 55.210 -90 F CB 38.940 -90 F C 173.510 -93 S HA 4.250 -93 S CA 58.530 -93 S CB 63.190 -93 S C 174.800 -94 Q H 8.270 -94 Q N 121.540 -94 Q HA 4.190 -94 Q CA 55.940 -94 Q CB 29.450 -94 Q C 175.720 -95 L H 8.050 -95 L N 122.720 -95 L HA 4.210 -95 L CA 55.370 -95 L CB 42.210 -95 L C 177.070 -96 V H 7.890 -96 V N 120.590 -96 V HA 3.980 -96 V CA 61.670 -96 V CB 32.640 -96 V C 175.530 -97 A H 8.270 -97 A N 127.940 -97 A HA 4.200 -97 A CA 52.020 -97 A CB 19.310 -97 A C 177.270 -98 S H 8.220 -98 S N 116.560 -98 S CA 55.940 -98 S CB 63.140 -98 S C 177.270 -102 E HA 4.090 -102 E CA 57.920 -102 E CB 29.560 -102 E C 177.260 -103 N H 8.280 -103 N N 118.690 -103 N HA 4.170 -103 N CA 54.390 -103 N CB 38.360 -103 N C 175.970 -104 A H 8.060 -104 A N 123.200 -104 A HA 4.130 -104 A CA 53.820 -104 A CB 18.660 -104 A C 178.990 -105 K H 8.010 -105 K N 119.640 -105 K HA 4.150 -105 K CA 57.500 -105 K CB 32.310 -105 K C 177.480 -106 I H 7.790 -106 I N 119.640 -106 I HA 3.860 -106 I CA 62.970 -106 I CB 38.280 -106 I C 177.530 -107 N H 8.250 -107 N N 120.350 -107 N HA 4.500 -107 N CA 55.210 -107 N CB 38.610 -107 N C 176.030 -108 Y H 7.870 -108 Y N 120.120 -108 Y CA 59.790 -108 Y CB 40.900 -109 L H 7.640 -109 L N 119.640 -110 K HA 4.090 -110 K CA 57.990 -110 K CB 31.850 -110 K C 178.820 -111 E H 8.490 -111 E N 119.400 -111 E HA 3.460 -111 E CA 60.670 -111 E CB 29.020 -111 E C 178.820 -112 Q H 8.000 -112 Q N 115.910 -112 Q HA 3.850 -112 Q CA 58.530 -112 Q CB 29.020 -113 D H 7.860 -113 D N 120.650 -113 D HA 4.330 -113 D CA 57.460 -113 D CB 40.790 -113 D C 179.030 -114 I H 8.030 -114 I N 120.120 -114 I HA 3.530 -114 I CA 65.040 -114 I CB 37.760 -114 I C 178.070 -115 E H 8.500 -115 E N 120.120 -115 E HA 3.690 -115 E CA 59.880 -115 E CB 28.990 -115 E C 179.350 -116 R H 7.940 -116 R N 118.930 -116 R HA 3.840 -116 R CA 59.530 -116 R CB 29.930 -116 R C 179.440 -117 L H 7.490 -117 L N 120.120 -117 L HA 3.920 -117 L CA 57.810 -117 L CB 42.410 -117 L C 180.230 -118 L H 8.500 -118 L N 119.880 -118 L HA 3.820 -118 L CA 57.470 -118 L CB 42.240 -118 L C 178.480 -119 S H 7.790 -119 S N 110.630 -119 S HA 3.860 -119 S CA 60.570 -119 S CB 63.120 -119 S C 174.210 -120 K H 7.030 -120 K N 117.740 -120 K HA 4.150 -120 K CA 55.480 -120 K CB 32.380 -120 K C 177.450 -121 I H 7.590 -121 I N 125.330 -121 I CA 59.730 -121 I CB 37.640 -121 I C 174.600 -122 P HA 4.130 -122 P CA 64.090 -122 P CB 31.400 -122 P C 176.620 -123 G H 8.440 -123 G N 110.390 -123 G HA2 4.250 -123 G HA3 3.440 -123 G CA 44.900 -123 G C 173.880 -124 V H 7.650 -124 V N 120.120 -124 V HA 3.720 -124 V CA 63.750 -124 V CB 31.400 -124 V C 176.300 -125 I H 8.980 -125 I N 127.470 -125 I HA 4.130 -125 I CA 61.680 -125 I CB 38.540 -125 I C 175.620 -126 D H 7.830 -126 D N 117.510 -126 D HA 4.770 -126 D CA 52.820 -126 D CB 43.790 -126 D C 173.800 -127 C H 8.660 -127 C N 115.850 -127 C HA 5.260 -127 C CA 56.350 -127 C CB 30.100 -127 C C 172.080 -128 S H 8.890 -128 S N 115.140 -128 S HA 4.850 -128 S CA 56.520 -128 S CB 65.640 -128 S C 173.330 -129 V H 9.920 -129 V N 127.700 -129 V HA 4.500 -129 V CA 61.080 -129 V CB 34.230 -129 V C 173.750 -130 S H 8.660 -130 S N 120.350 -130 S HA 4.910 -130 S CA 55.750 -130 S CB 64.690 -130 S C 174.260 -131 L H 10.140 -131 L N 128.410 -131 L HA 4.660 -131 L CA 53.680 -131 L CB 43.610 -131 L C 175.560 -132 N H 8.540 -132 N N 122.490 -132 N HA 4.810 -132 N CA 52.820 -132 N CB 38.880 -132 N C 174.010 -133 V H 8.200 -133 V N 120.830 -133 V HA 4.200 -133 V CA 60.910 -133 V CB 33.030 -133 V C 175.600 -134 N H 8.620 -134 N N 123.670 -134 N HA 4.600 -134 N CA 52.910 -134 N CB 39.480 -134 N C 179.320 -135 N H 8.500 -135 N N 118.460 -135 N HA 4.500 -135 N CA 53.850 -135 N CB 38.710 -135 N C 175.460 -136 N H 8.390 -136 N N 117.270 -136 N HA 4.520 -136 N CA 53.590 -136 N CB 38.800 -136 N C 175.130 -137 E H 8.310 -137 E N 119.640 -137 E HA 4.190 -137 E CA 56.950 -137 E CB 30.020 -137 E C 176.380 -138 S H 8.300 -138 S N 113.240 -138 S HA 4.270 -138 S CA 59.020 -138 S CB 63.580 -138 S C 174.030 -139 Q H 7.660 -139 Q N 120.830 -139 Q CA 52.820 -139 Q CB 29.500 -139 Q C 173.010 -140 P CA 63.150 -140 P CB 31.830 -140 P C 177.350 -141 S H 8.220 -141 S N 114.660 -141 S HA 4.590 -141 S CA 58.500 -141 S CB 64.090 -141 S C 173.710 -142 S H 8.450 -142 S N 114.900 -142 S HA 4.690 -142 S CA 57.550 -142 S CB 66.160 -142 S C 171.980 -143 A H 8.420 -143 A N 118.930 -143 A HA 5.220 -143 A CA 50.760 -143 A CB 24.250 -143 A C 174.960 -144 A H 9.000 -144 A N 125.810 -144 A HA 5.100 -144 A CA 51.100 -144 A CB 20.810 -144 A C 175.960 -145 V H 8.950 -145 V N 124.150 -145 V HA 4.650 -145 V CA 60.650 -145 V CB 34.670 -145 V C 173.830 -146 L H 9.050 -146 L N 132.450 -146 L HA 5.140 -146 L CA 53.420 -146 L CB 44.040 -146 L C 175.200 -147 V H 9.070 -147 V N 125.330 -147 V HA 4.250 -147 V CA 60.910 -147 V CB 35.180 -147 V C 172.980 -148 I H 8.470 -148 I N 126.520 -148 I HA 4.950 -148 I CA 58.330 -148 I CB 36.730 -148 I C 175.720 -149 S H 8.920 -149 S N 122.250 -149 S HA 5.160 -149 S CA 56.000 -149 S CB 66.930 -149 S C 174.150 -150 S H 8.720 -150 S N 117.740 -150 S CA 56.090 -150 S CB 63.660 -159 V HA 3.330 -159 V CA 67.800 -159 V CB 31.500 -159 V C 177.370 -160 I H 8.080 -160 I N 118.930 -160 I HA 3.680 -160 I CA 63.400 -160 I CB 37.250 -160 I C 177.400 -161 Q H 7.500 -161 Q N 121.780 -161 Q HA 4.010 -161 Q CA 59.020 -161 Q CB 28.210 -161 Q C 179.160 -162 I H 7.990 -162 I N 119.880 -162 I HA 3.370 -162 I CA 65.160 -162 I CB 37.130 -162 I C 177.350 -163 K H 8.580 -163 K N 117.510 -163 K HA 3.520 -163 K CA 61.590 -163 K CB 33.230 -163 K C 178.140 -164 N H 8.170 -164 N N 116.080 -164 N HA 4.260 -164 N CA 55.990 -164 N CB 38.320 -164 N C 177.230 -165 L H 7.780 -165 L N 121.840 -165 L HA 3.970 -165 L CA 57.860 -165 L CB 42.400 -165 L C 179.670 -166 V H 7.760 -166 V N 119.170 -166 V HA 3.210 -166 V CA 66.850 -166 V CB 31.050 -166 V C 177.400 -167 K H 8.410 -167 K N 119.880 -167 K HA 3.640 -167 K CA 59.620 -167 K CB 32.080 -167 K C 177.640 -168 N H 7.920 -168 N N 113.480 -168 N HA 4.400 -168 N CA 54.800 -168 N CB 38.360 -168 N C 176.410 -169 S H 7.540 -169 S N 113.480 -169 S HA 4.340 -169 S CA 60.310 -169 S CB 64.690 -169 S C 173.100 -170 V H 7.340 -170 V N 120.590 -170 V HA 4.190 -170 V CA 60.650 -170 V CB 33.200 -170 V C 174.300 -171 D H 8.230 -171 D N 124.150 -171 D HA 4.360 -171 D CA 56.350 -171 D CB 41.120 -171 D C 176.640 -172 D H 8.340 -172 D N 116.080 -172 D HA 4.220 -172 D CA 55.400 -172 D CB 40.430 -172 D C 175.160 -173 L H 7.600 -173 L N 120.830 -173 L HA 4.240 -173 L CA 54.370 -173 L CB 43.440 -173 L C 175.820 -174 K H 8.370 -174 K N 123.670 -174 K HA 4.340 -174 K CA 54.890 -174 K CB 33.030 -174 K C 178.230 -175 L H 8.670 -175 L N 122.720 -175 L HA 3.660 -175 L CA 58.410 -175 L CB 42.410 -175 L C 179.390 -176 E H 9.380 -176 E N 115.200 -176 E HA 4.030 -176 E CA 58.160 -176 E CB 28.470 -176 E C 176.510 -177 N H 7.710 -177 N N 117.270 -177 N HA 4.970 -177 N CA 52.730 -177 N CB 39.400 -177 N C 173.320 -178 I H 7.290 -178 I N 120.350 -178 I HA 4.600 -178 I CA 60.480 -178 I CB 39.400 -178 I C 174.670 -179 S H 8.670 -179 S N 122.720 -179 S HA 4.690 -179 S CA 56.350 -179 S CB 64.260 -179 S C 173.540 -180 V H 8.560 -180 V N 124.860 -180 V HA 4.750 -180 V CA 60.820 -180 V CB 34.150 -180 V C 174.450 -181 V H 8.720 -181 V N 129.840 -181 V HA 4.090 -181 V CA 61.420 -181 V CB 34.580 -181 V C 173.710 -182 I H 8.420 -182 I N 126.520 -182 I HA 4.870 -182 I CA 59.530 -182 I CB 38.880 -182 I C 175.920 -183 K H 9.060 -183 K N 128.180 -183 K HA 4.630 -183 K CA 54.200 -183 K CB 35.530 -183 K C 174.790 -184 S H 8.540 -184 S N 116.800 -184 S HA 4.830 -184 S CA 57.380 -184 S CB 64.350 -184 S C 175.620 -185 S H 8.420 -185 S N 117.980 -185 S CA 58.330 -185 S CB 63.830 -186 S HA 4.380 -186 S CA 58.450 -186 S CB 63.730 -186 S C 175.090 -187 G H 8.280 -187 G N 110.390 -187 G HA2 3.890 -187 G HA3 3.890 -187 G CA 45.250 -187 G C 174.170 -188 Q H 8.190 -188 Q N 119.640 -188 Q HA 4.280 -188 Q CA 55.750 -188 Q CB 29.420 -188 Q C 175.620 -189 D H 8.340 -189 D N 121.540 -189 D HA 4.540 -189 D CA 54.200 -189 D CB 41.380 -189 D C 175.530 -190 G H 7.820 -190 G N 115.370 -190 G CA 46.140 -190 G C 179.020 - -S2 -30 0.907701235096 E -39 0.888820400503 L -47 0.927637918013 V -56 0.766267708112 N -66 0.933700526822 F -74 0.89540669296 N -103 0.796381600795 N -107 0.741475268096 N -117 0.910032826604 L -125 0.689727710309 I -129 0.900358614764 V -133 0.689722199384 V -142 0.83262247331 S -149 0.899088751681 S - -pH -7.20 diff --git a/train_model/shifts/A021_bmr15243.tab b/train_model/shifts/A021_bmr15243.tab deleted file mode 100644 index 18a9257..0000000 --- a/train_model/shifts/A021_bmr15243.tab +++ /dev/null @@ -1,2147 +0,0 @@ -DATA SEQUENCE MIIYRDLISHDEMFSDIYKIREIADGLCLEVEGKMVSRTEGNIDDSLIGGNASAEGPEGEGTESTVITGVDIVMNHHLQETSFTKEAYKKYIKDYMKSIKGKLEEQRPERVKPFMTGAAEQIKHILANFKNYQFFIGENMNPDGMVALLDYREDGVTPYMIFFKDGLEMEKCLE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 M HA 4.230 -1 M HB2 2.130 -1 M HB3 2.000 -1 M HG2 2.460 -1 M HG3 2.360 -1 M C 172.470 -1 M CA 55.230 -1 M CB 34.530 -1 M CG 30.930 -2 I H 8.690 -2 I HA 4.590 -2 I HB 1.440 -2 I HD1 0.680 -2 I HG12 0.910 -2 I HG13 1.410 -2 I HG2 0.110 -2 I C 174.470 -2 I CA 59.430 -2 I CB 39.730 -2 I CD1 12.130 -2 I CG1 27.630 -2 I CG2 17.230 -2 I N 127.870 -3 I H 8.560 -3 I HA 4.160 -3 I HB 1.670 -3 I HD1 0.750 -3 I HG12 1.390 -3 I HG13 1.050 -3 I HG2 0.740 -3 I CA 59.130 -3 I CB 39.830 -3 I CD1 12.630 -3 I CG1 28.130 -3 I CG2 17.630 -3 I N 124.770 -4 Y H 8.400 -4 Y HA 4.590 -4 Y HB2 1.700 -4 Y HB3 1.100 -4 Y HD1 6.200 -4 Y HD2 6.200 -4 Y HE1 6.380 -4 Y HE2 6.380 -4 Y C 174.770 -4 Y CA 56.430 -4 Y CB 37.830 -4 Y CD1 133.230 -4 Y CD2 133.230 -4 Y CE1 116.730 -4 Y CE2 116.730 -4 Y N 125.470 -5 R H 9.060 -5 R HA 5.000 -5 R HB2 1.500 -5 R HB3 1.310 -5 R HD2 3.010 -5 R HD3 2.940 -5 R HE 7.660 -5 R HG2 1.180 -5 R HG3 1.320 -5 R C 175.270 -5 R CA 53.430 -5 R CB 33.530 -5 R CD 42.630 -5 R CG 28.130 -5 R N 122.170 -5 R NE 84.100 -6 D H 8.780 -6 D HA 4.540 -6 D HB2 3.290 -6 D HB3 3.090 -6 D C 177.770 -6 D CA 54.130 -6 D CB 43.130 -6 D N 123.670 -7 L H 8.570 -7 L HA 3.960 -7 L HB2 1.330 -7 L HB3 1.450 -7 L HD1 0.870 -7 L HD2 0.870 -7 L HG 0.850 -7 L C 175.770 -7 L CA 57.430 -7 L CB 44.130 -7 L CD1 24.230 -7 L CD2 24.230 -7 L CG 26.230 -7 L N 129.870 -8 I H 8.570 -8 I HA 3.880 -8 I HB 2.180 -8 I HD1 0.700 -8 I HG12 1.390 -8 I HG13 1.600 -8 I HG2 0.710 -8 I C 176.970 -8 I CA 61.430 -8 I CB 37.430 -8 I CD1 11.130 -8 I CG1 27.130 -8 I CG2 15.930 -8 I N 115.770 -9 S H 7.700 -9 S HA 4.270 -9 S HB2 3.620 -9 S HB3 3.620 -9 S C 175.270 -9 S CA 59.130 -9 S CB 66.430 -9 S N 112.570 -10 H H 8.410 -10 H HA 4.390 -10 H HB2 3.580 -10 H HB3 3.510 -10 H HD2 7.000 -10 H C 173.770 -10 H CA 57.630 -10 H CB 27.230 -10 H N 116.070 -11 D H 7.970 -11 D HA 4.790 -11 D HB2 2.830 -11 D HB3 2.540 -11 D C 176.570 -11 D CA 55.130 -11 D CB 42.130 -11 D N 120.570 -12 E H 8.940 -12 E HA 3.890 -12 E HB2 2.090 -12 E HB3 2.220 -12 E HG2 2.410 -12 E HG3 2.160 -12 E C 174.370 -12 E CA 57.930 -12 E CB 30.930 -12 E CG 36.830 -12 E N 122.770 -13 M H 8.680 -13 M HA 5.080 -13 M HB2 2.040 -13 M HB3 1.530 -13 M HE 2.320 -13 M HG2 2.600 -13 M HG3 2.500 -13 M C 172.170 -13 M CA 55.430 -13 M CB 34.030 -13 M CE 18.530 -13 M CG 33.330 -13 M N 122.270 -14 F H 6.710 -14 F HA 3.200 -14 F HB2 3.490 -14 F HB3 2.580 -14 F HD1 6.230 -14 F HD2 6.230 -14 F HE1 5.640 -14 F HE2 5.640 -14 F HZ 5.800 -14 F C 172.270 -14 F CA 55.730 -14 F CB 36.630 -14 F CD1 132.030 -14 F CD2 132.030 -14 F CE1 129.430 -14 F CE2 129.430 -14 F CZ 127.230 -14 F N 102.570 -15 S H 7.230 -15 S HA 5.620 -15 S HB2 3.890 -15 S HB3 4.240 -15 S C 173.270 -15 S CA 55.930 -15 S CB 66.830 -15 S N 113.270 -16 D H 8.730 -16 D HA 4.880 -16 D HB2 3.290 -16 D HB3 2.600 -16 D C 176.470 -16 D CA 53.830 -16 D CB 40.030 -16 D N 116.570 -17 I H 7.160 -17 I HA 4.180 -17 I HB 1.650 -17 I HD1 0.560 -17 I HG12 0.050 -17 I HG13 0.710 -17 I HG2 0.680 -17 I C 175.770 -17 I CA 62.330 -17 I CB 37.630 -17 I CD1 13.430 -17 I CG1 24.730 -17 I CG2 16.930 -17 I N 112.470 -18 Y H 6.490 -18 Y HA 4.740 -18 Y HB2 3.680 -18 Y HB3 2.320 -18 Y HD1 7.430 -18 Y HD2 7.430 -18 Y HE1 7.010 -18 Y HE2 7.010 -18 Y C 174.370 -18 Y CA 55.630 -18 Y CB 40.830 -18 Y CD1 133.430 -18 Y CD2 133.430 -18 Y CE1 118.230 -18 Y CE2 118.230 -18 Y N 120.970 -19 K H 8.200 -19 K HA 4.340 -19 K HB2 1.820 -19 K HB3 1.820 -19 K HD2 1.680 -19 K HD3 1.680 -19 K HE2 2.960 -19 K HE3 2.960 -19 K HG2 1.350 -19 K HG3 1.350 -19 K C 175.470 -19 K CA 56.930 -19 K CB 32.530 -19 K CD 29.230 -19 K CE 41.730 -19 K CG 24.730 -19 K N 121.170 -20 I H 8.290 -20 I HA 4.940 -20 I HB 1.590 -20 I HD1 1.060 -20 I HG12 0.810 -20 I HG13 1.700 -20 I HG2 0.730 -20 I C 175.670 -20 I CA 60.430 -20 I CB 41.530 -20 I CD1 14.530 -20 I CG1 28.130 -20 I CG2 18.430 -20 I N 128.170 -21 R H 9.010 -21 R HA 4.790 -21 R HB2 1.760 -21 R HB3 1.730 -21 R HD2 3.080 -21 R HD3 3.080 -21 R HG2 1.440 -21 R HG3 1.560 -21 R C 174.170 -21 R CA 54.130 -21 R CB 33.830 -21 R CD 43.330 -21 R CG 26.730 -21 R N 126.370 -22 E H 8.690 -22 E HA 4.870 -22 E HB2 1.900 -22 E HB3 1.900 -22 E HG2 2.050 -22 E HG3 2.270 -22 E C 176.270 -22 E CA 56.030 -22 E CB 30.930 -22 E CG 36.830 -22 E N 123.370 -23 I H 8.440 -23 I HA 4.740 -23 I HB 1.920 -23 I HD1 0.770 -23 I HG12 0.990 -23 I HG13 1.290 -23 I HG2 0.700 -23 I C 175.470 -23 I CA 59.430 -23 I CB 42.230 -23 I CD1 13.330 -23 I CG1 27.230 -23 I CG2 17.630 -23 I N 117.870 -24 A H 8.860 -24 A HA 4.030 -24 A HB 1.280 -24 A C 177.970 -24 A CA 52.530 -24 A CB 16.530 -24 A N 122.570 -25 D H 8.760 -25 D HA 4.280 -25 D HB2 3.030 -25 D HB3 2.590 -25 D C 176.470 -25 D CA 55.230 -25 D CB 39.530 -25 D N 117.470 -26 G H 7.630 -26 G HA2 4.270 -26 G HA3 3.600 -26 G C 173.770 -26 G CA 45.230 -26 G N 105.070 -27 L H 7.800 -27 L HA 4.280 -27 L HB2 2.040 -27 L HB3 2.040 -27 L HD1 1.270 -27 L HD2 0.930 -27 L HG 2.200 -27 L C 179.170 -27 L CA 56.730 -27 L CB 44.030 -27 L CD1 24.830 -27 L CD2 26.530 -27 L CG 26.630 -27 L N 119.670 -28 C H 7.800 -28 C HA 5.430 -28 C HB2 2.830 -28 C HB3 2.200 -28 C C 172.270 -28 C CA 56.430 -28 C CB 32.430 -28 C N 111.270 -29 L H 8.710 -29 L HA 5.000 -29 L HB2 1.340 -29 L HB3 1.010 -29 L HD1 0.810 -29 L HD2 0.750 -29 L HG 1.350 -29 L C 174.470 -29 L CA 53.230 -29 L CB 44.030 -29 L CD1 23.730 -29 L CD2 26.230 -29 L CG 27.530 -29 L N 120.570 -30 E H 9.170 -30 E HA 5.170 -30 E HB2 1.890 -30 E HB3 1.750 -30 E HG2 2.100 -30 E HG3 1.880 -30 E C 175.370 -30 E CA 53.830 -30 E CB 32.930 -30 E CG 37.630 -30 E N 122.870 -31 V H 9.520 -31 V HA 4.480 -31 V HB 1.540 -31 V HG1 0.370 -31 V HG2 0.000 -31 V C 174.670 -31 V CA 60.930 -31 V CB 33.530 -31 V CG1 21.530 -31 V CG2 20.230 -31 V N 129.470 -32 E H 8.830 -32 E HA 4.490 -32 E HB2 2.190 -32 E HB3 2.030 -32 E HG2 2.360 -32 E HG3 2.210 -32 E C 175.870 -32 E CA 56.930 -32 E CB 32.330 -32 E CG 38.230 -32 E N 128.970 -33 G H 8.300 -33 G HA2 5.000 -33 G HA3 3.470 -33 G C 171.770 -33 G CA 44.330 -33 G N 115.870 -34 K H 9.060 -34 K HA 4.630 -34 K HB2 1.750 -34 K HB3 1.750 -34 K HD2 1.720 -34 K HD3 1.720 -34 K HE2 3.070 -34 K HE3 3.070 -34 K HG2 1.560 -34 K HG3 1.470 -34 K C 175.270 -34 K CA 55.130 -34 K CB 36.630 -34 K CD 29.130 -34 K CE 41.830 -34 K CG 24.630 -34 K N 120.070 -35 M H 8.610 -35 M HA 5.140 -35 M HB2 2.060 -35 M HB3 2.060 -35 M HG2 2.660 -35 M HG3 2.820 -35 M C 176.570 -35 M CA 54.330 -35 M CB 30.530 -35 M CG 31.630 -35 M N 121.370 -36 V H 9.200 -36 V HA 4.610 -36 V HB 2.100 -36 V HG1 0.920 -36 V HG2 0.810 -36 V C 174.570 -36 V CA 60.030 -36 V CB 35.330 -36 V CG1 21.730 -36 V CG2 19.330 -36 V N 122.070 -37 S H 8.360 -37 S HA 5.190 -37 S HB2 3.700 -37 S HB3 3.700 -37 S C 174.070 -37 S CA 57.130 -37 S CB 64.530 -37 S N 117.470 -38 R H 8.890 -38 R HA 4.660 -38 R HB2 1.870 -38 R HB3 1.680 -38 R HD2 3.150 -38 R HD3 3.150 -38 R HG2 1.540 -38 R HG3 1.540 -38 R C 175.170 -38 R CA 55.130 -38 R CB 32.530 -38 R CD 43.730 -38 R CG 27.030 -38 R N 123.970 -39 T H 8.390 -39 T HA 4.600 -39 T HB 4.190 -39 T HG2 1.180 -39 T C 174.470 -39 T CA 61.330 -39 T CB 69.730 -39 T CG2 20.930 -39 T N 116.070 -40 E H 8.570 -40 E HA 4.350 -40 E HB2 2.070 -40 E HB3 1.940 -40 E HG2 2.250 -40 E HG3 2.250 -40 E C 176.470 -40 E CA 56.430 -40 E CB 30.830 -40 E CG 36.230 -40 E N 124.470 -41 G H 8.430 -41 G HA2 3.980 -41 G HA3 3.980 -41 G C 173.570 -41 G CA 45.130 -41 G N 110.270 -42 N H 8.350 -42 N HA 4.760 -42 N HB2 2.790 -42 N HB3 2.790 -42 N HD21 7.590 -42 N HD22 6.910 -42 N C 175.170 -42 N CA 53.130 -42 N CB 38.930 -42 N N 119.170 -42 N ND2 112.800 -43 I H 8.150 -43 I HA 4.160 -43 I HB 1.880 -43 I HD1 0.840 -43 I HG12 1.430 -43 I HG13 1.180 -43 I HG2 0.890 -43 I C 175.670 -43 I CA 61.230 -43 I CB 38.830 -43 I CD1 13.030 -43 I CG1 27.330 -43 I CG2 17.430 -43 I N 121.270 -44 D H 8.270 -44 D HA 4.610 -44 D HB2 2.710 -44 D HB3 2.710 -44 D C 176.170 -44 D CA 54.230 -44 D CB 41.230 -44 D N 123.970 -45 D H 8.270 -45 D HA 4.550 -45 D HB2 2.690 -45 D HB3 2.690 -45 D C 176.770 -45 D CA 54.730 -45 D CB 41.030 -45 D N 122.370 -46 S H 8.350 -46 S HA 4.340 -46 S HB2 3.900 -46 S HB3 3.900 -46 S C 174.870 -46 S CA 59.330 -46 S CB 63.430 -46 S N 116.070 -47 L H 8.030 -47 L HA 4.370 -47 L HB2 1.610 -47 L HB3 1.700 -47 L HD1 0.920 -47 L HD2 0.840 -47 L HG 1.610 -47 L C 177.470 -47 L CA 55.330 -47 L CB 42.030 -47 L CD1 24.930 -47 L CD2 23.230 -47 L CG 26.730 -47 L N 123.170 -48 I H 7.860 -48 I HA 4.160 -48 I HB 1.900 -48 I HD1 0.840 -48 I HG12 1.470 -48 I HG13 1.180 -48 I HG2 0.890 -48 I C 176.770 -48 I CA 61.230 -48 I CB 38.330 -48 I CD1 12.830 -48 I CG1 27.330 -48 I CG2 17.430 -48 I N 120.470 -49 G H 8.380 -49 G HA2 3.980 -49 G HA3 3.980 -49 G C 174.670 -49 G CA 45.330 -49 G N 112.570 -50 G H 8.210 -50 G HA2 3.970 -50 G HA3 3.970 -50 G C 173.970 -50 G CA 45.330 -50 G N 108.770 -51 N HA 4.730 -51 N HB2 2.830 -51 N HB3 2.740 -51 N CA 53.230 -51 N CB 38.930 -52 A H 8.300 -52 A HA 4.340 -52 A HB 1.410 -52 A C 177.670 -52 A CA 52.730 -52 A CB 19.130 -52 A N 124.770 -53 S H 8.230 -53 S HA 4.430 -53 S HB2 3.880 -53 S HB3 3.880 -53 S C 174.270 -53 S CA 58.130 -53 S CB 63.630 -53 S N 114.970 -54 A H 8.250 -54 A HA 4.350 -54 A HB 1.410 -54 A C 177.470 -54 A CA 52.530 -54 A CB 19.330 -54 A N 126.170 -55 E H 8.270 -55 E HA 4.330 -55 E HB2 2.090 -55 E HB3 1.930 -55 E HG2 2.260 -55 E HG3 2.250 -55 E C 176.470 -55 E CA 56.330 -55 E CB 30.430 -55 E CG 36.330 -55 E N 119.570 -56 G H 8.130 -56 G HA2 4.110 -56 G HA3 4.110 -56 G C 171.970 -56 G CA 44.630 -56 G N 109.870 -57 P HA 4.430 -57 P HB2 2.280 -57 P HB3 1.950 -57 P HD2 3.650 -57 P HD3 3.620 -57 P HG2 2.020 -57 P HG3 2.020 -57 P C 177.270 -57 P CA 63.330 -57 P CB 32.030 -57 P CD 49.730 -57 P CG 27.130 -58 E H 8.600 -58 E HA 4.280 -58 E HB2 2.070 -58 E HB3 1.980 -58 E HG2 2.270 -58 E HG3 2.270 -58 E C 177.070 -58 E CA 56.830 -58 E CB 29.930 -58 E CG 36.330 -58 E N 120.870 -59 G H 8.270 -59 G HA2 3.980 -59 G HA3 3.980 -59 G C 174.070 -59 G CA 45.230 -59 G N 109.870 -60 E H 8.280 -60 E HA 4.330 -60 E HB2 2.090 -60 E HB3 1.940 -60 E HG2 2.250 -60 E HG3 2.250 -60 E C 177.070 -60 E CA 56.430 -60 E CB 30.330 -60 E CG 36.330 -60 E N 121.070 -61 G H 8.530 -61 G HA2 4.040 -61 G HA3 4.040 -61 G C 174.470 -61 G CA 45.330 -61 G N 110.370 -62 T H 8.030 -62 T HA 4.360 -62 T HB 4.250 -62 T HG2 1.190 -62 T C 174.770 -62 T CA 61.730 -62 T CB 69.630 -62 T CG2 21.530 -62 T N 113.570 -63 E H 8.560 -63 E HA 4.370 -63 E HB2 2.090 -63 E HB3 1.980 -63 E HG2 2.270 -63 E HG3 2.270 -63 E C 176.370 -63 E CA 56.530 -63 E CB 30.230 -63 E CG 36.330 -63 E N 123.470 -64 S H 8.310 -64 S HA 4.570 -64 S HB2 3.840 -64 S HB3 3.840 -64 S C 174.370 -64 S CA 58.230 -64 S CB 64.030 -64 S N 117.170 -65 T H 8.320 -65 T HA 4.380 -65 T HB 4.180 -65 T HG2 1.180 -65 T C 173.770 -65 T CA 61.930 -65 T CB 69.730 -65 T CG2 21.530 -65 T N 117.670 -66 V H 8.170 -66 V HA 4.340 -66 V HB 1.970 -66 V HG1 0.850 -66 V HG2 0.900 -66 V C 175.470 -66 V CA 61.830 -66 V CB 33.030 -66 V CG1 20.930 -66 V CG2 20.930 -66 V N 124.070 -67 I H 8.660 -67 I HA 4.380 -67 I HB 1.830 -67 I HD1 0.830 -67 I HG12 1.460 -67 I HG13 1.180 -67 I HG2 0.900 -67 I C 175.370 -67 I CA 60.030 -67 I CB 39.330 -67 I CD1 12.530 -67 I CG1 27.030 -67 I CG2 17.530 -67 I N 126.970 -68 T H 8.290 -68 T HA 5.210 -68 T HB 4.010 -68 T HG2 1.130 -68 T C 174.370 -68 T CA 60.130 -68 T CB 70.930 -68 T CG2 21.430 -68 T N 119.370 -69 G H 8.650 -69 G HA2 4.280 -69 G HA3 3.990 -69 G C 170.870 -69 G CA 45.130 -69 G N 111.870 -70 V H 8.730 -70 V HA 4.350 -70 V HB 1.730 -70 V HG1 0.910 -70 V HG2 0.840 -70 V C 176.570 -70 V CA 61.730 -70 V CB 32.930 -70 V CG1 21.830 -70 V CG2 20.330 -70 V N 122.070 -71 D H 9.490 -71 D HA 3.860 -71 D HB2 2.800 -71 D HB3 2.800 -71 D C 178.270 -71 D CA 58.330 -71 D CB 37.930 -71 D N 132.470 -72 I H 8.940 -72 I HA 3.670 -72 I HB 1.110 -72 I HD1 0.200 -72 I HG12 0.000 -72 I HG13 1.210 -72 I HG2 0.830 -72 I C 177.270 -72 I CA 64.930 -72 I CB 40.930 -72 I CD1 14.830 -72 I CG1 26.930 -72 I CG2 18.130 -72 I N 121.670 -73 V H 6.070 -73 V HA 3.240 -73 V HB 2.050 -73 V HG1 0.020 -73 V HG2 0.850 -73 V C 178.670 -73 V CA 65.130 -73 V CB 32.430 -73 V CG1 21.030 -73 V CG2 21.030 -73 V N 114.770 -74 M H 8.000 -74 M HA 4.040 -74 M HB2 1.980 -74 M HB3 1.900 -74 M HE 1.850 -74 M HG2 2.570 -74 M HG3 2.420 -74 M C 179.370 -74 M CA 58.430 -74 M CB 33.430 -74 M CE 16.830 -74 M CG 31.630 -74 M N 117.070 -75 N H 9.220 -75 N HA 4.190 -75 N HB2 2.630 -75 N HB3 2.060 -75 N HD21 7.190 -75 N HD22 7.750 -75 N C 176.470 -75 N CA 54.630 -75 N CB 37.430 -75 N N 117.570 -75 N ND2 110.400 -76 H H 7.050 -76 H HA 4.590 -76 H HB2 3.250 -76 H HB3 2.850 -76 H HE1 7.780 -76 H C 172.570 -76 H CA 54.930 -76 H CB 27.830 -76 H CE1 132.230 -76 H N 114.070 -77 H H 7.370 -77 H HA 4.340 -77 H HB2 3.480 -77 H HB3 3.290 -77 H HD2 7.130 -77 H C 174.770 -77 H CA 56.130 -77 H CB 25.930 -77 H CD2 119.830 -77 H N 115.170 -78 L H 8.190 -78 L HA 4.810 -78 L HB2 1.820 -78 L HB3 1.590 -78 L HD1 0.940 -78 L HD2 1.220 -78 L HG 1.860 -78 L C 177.070 -78 L CA 55.230 -78 L CB 42.030 -78 L CD1 25.630 -78 L CD2 22.830 -78 L CG 27.530 -78 L N 116.370 -79 Q H 9.560 -79 Q HA 4.640 -79 Q HB2 2.130 -79 Q HB3 1.780 -79 Q HE21 7.260 -79 Q HE22 6.840 -79 Q HG2 2.540 -79 Q HG3 2.540 -79 Q C 174.970 -79 Q CA 53.230 -79 Q CB 30.430 -79 Q CG 33.030 -79 Q N 120.070 -79 Q NE2 114.100 -80 E H 8.700 -80 E HA 3.890 -80 E HB2 1.720 -80 E HB3 1.720 -80 E HG2 1.810 -80 E HG3 1.810 -80 E C 176.070 -80 E CA 56.430 -80 E CB 29.130 -80 E CG 36.030 -80 E N 126.870 -81 T H 8.450 -81 T HA 4.620 -81 T HB 3.640 -81 T HG2 0.810 -81 T C 171.270 -81 T CA 58.930 -81 T CB 70.030 -81 T CG2 19.530 -81 T N 121.370 -82 S H 7.780 -82 S HA 4.820 -82 S HB2 3.660 -82 S HB3 3.660 -82 S C 171.970 -82 S CA 56.930 -82 S CB 64.930 -82 S N 116.470 -83 F H 7.860 -83 F HA 4.820 -83 F HB2 3.360 -83 F HB3 1.860 -83 F HD1 6.540 -83 F HD2 6.540 -83 F HE1 6.890 -83 F HE2 6.890 -83 F C 176.570 -83 F CA 58.130 -83 F CB 45.030 -83 F CD1 130.830 -83 F CD2 130.830 -83 F CE1 128.730 -83 F CE2 128.730 -83 F N 120.170 -84 T H 7.510 -84 T HA 4.760 -84 T HB 4.730 -84 T HG2 1.380 -84 T C 175.670 -84 T CA 60.030 -84 T CB 70.730 -84 T CG2 21.930 -84 T N 110.170 -85 K H 9.010 -85 K HA 2.890 -85 K HB2 1.470 -85 K HB3 1.340 -85 K HD2 1.600 -85 K HD3 1.600 -85 K HE2 2.960 -85 K HE3 2.960 -85 K HG2 0.730 -85 K HG3 0.730 -85 K C 178.370 -85 K CA 60.630 -85 K CB 32.030 -85 K CD 29.330 -85 K CE 41.730 -85 K CG 25.430 -85 K N 124.270 -86 E H 8.560 -86 E HA 3.890 -86 E HB2 2.000 -86 E HB3 2.000 -86 E HG2 2.330 -86 E HG3 2.330 -86 E C 179.170 -86 E CA 59.530 -86 E CB 29.030 -86 E CG 36.530 -86 E N 116.570 -87 A H 7.910 -87 A HA 4.280 -87 A HB 1.750 -87 A C 181.270 -87 A CA 54.730 -87 A CB 19.430 -87 A N 122.570 -88 Y H 8.960 -88 Y HA 3.760 -88 Y HB2 2.820 -88 Y HB3 2.690 -88 Y HD1 6.040 -88 Y HD2 6.040 -88 Y HE1 6.520 -88 Y HE2 6.520 -88 Y C 176.170 -88 Y CA 62.330 -88 Y CB 38.730 -88 Y CD1 132.230 -88 Y CD2 132.230 -88 Y CE1 117.230 -88 Y CE2 117.230 -88 Y N 122.570 -89 K H 8.340 -89 K HA 3.730 -89 K HB2 1.840 -89 K HB3 1.840 -89 K HD2 1.370 -89 K HD3 1.370 -89 K HE2 2.820 -89 K HE3 2.820 -89 K HG2 1.650 -89 K HG3 1.650 -89 K C 178.070 -89 K CA 60.130 -89 K CB 32.530 -89 K CD 29.630 -89 K CE 41.730 -89 K CG 26.230 -89 K N 118.570 -90 K H 7.180 -90 K HA 3.980 -90 K HB2 1.930 -90 K HB3 1.930 -90 K HD2 1.720 -90 K HD3 1.720 -90 K HE2 3.020 -90 K HE3 3.020 -90 K HG2 1.470 -90 K HG3 1.470 -90 K C 178.170 -90 K CA 59.430 -90 K CB 32.430 -90 K CD 29.230 -90 K CE 42.130 -90 K CG 25.130 -90 K N 117.770 -91 Y H 7.830 -91 Y HA 4.350 -91 Y HB2 3.460 -91 Y HB3 2.790 -91 Y HD1 6.760 -91 Y HD2 6.760 -91 Y HE1 6.750 -91 Y HE2 6.750 -91 Y C 177.670 -91 Y CA 60.130 -91 Y CB 37.930 -91 Y CD1 133.630 -91 Y CD2 133.630 -91 Y CE1 117.230 -91 Y CE2 117.230 -91 Y N 120.370 -92 I H 8.980 -92 I HA 3.390 -92 I HB 1.000 -92 I HD1 0.820 -92 I HG12 1.330 -92 I HG13 1.210 -92 I HG2 0.890 -92 I C 176.870 -92 I CA 59.630 -92 I CB 37.430 -92 I CD1 14.830 -92 I CG1 29.230 -92 I CG2 19.830 -92 I N 121.570 -93 K H 7.090 -93 K HA 3.980 -93 K HB2 1.870 -93 K HB3 1.870 -93 K HD2 1.720 -93 K HD3 1.720 -93 K HE2 2.950 -93 K HE3 2.950 -93 K HG2 1.620 -93 K HG3 1.620 -93 K C 179.270 -93 K CA 59.530 -93 K CB 31.930 -93 K CD 29.230 -93 K CE 42.030 -93 K CG 25.130 -93 K N 123.470 -94 D H 7.120 -94 D HA 4.440 -94 D HB2 2.830 -94 D HB3 2.690 -94 D C 178.470 -94 D CA 57.030 -94 D CB 39.830 -94 D N 121.470 -95 Y H 8.670 -95 Y HA 4.290 -95 Y HB2 2.460 -95 Y HB3 2.460 -95 Y HD1 6.750 -95 Y HD2 6.750 -95 Y HE1 6.500 -95 Y HE2 6.500 -95 Y C 177.770 -95 Y CA 61.330 -95 Y CB 38.330 -95 Y CD1 133.630 -95 Y CD2 133.630 -95 Y CE1 117.230 -95 Y CE2 117.230 -95 Y N 124.770 -96 M H 8.580 -96 M HA 3.830 -96 M HB2 2.190 -96 M HB3 2.030 -96 M HG2 2.660 -96 M HG3 2.410 -96 M C 177.870 -96 M CA 59.530 -96 M CB 32.930 -96 M CG 32.230 -96 M N 117.270 -97 K H 7.330 -97 K HA 3.960 -97 K HB2 1.980 -97 K HB3 1.980 -97 K HD2 1.720 -97 K HD3 1.720 -97 K HE2 3.000 -97 K HE3 3.000 -97 K HG2 1.400 -97 K HG3 1.400 -97 K C 179.470 -97 K CA 59.730 -97 K CB 32.030 -97 K CD 29.230 -97 K CE 42.030 -97 K CG 25.130 -97 K N 118.370 -98 S H 8.160 -98 S HA 4.130 -98 S HB2 3.680 -98 S HB3 3.990 -98 S C 177.170 -98 S CA 61.330 -98 S CB 62.330 -98 S N 119.170 -99 I H 8.160 -99 I HA 3.440 -99 I HB 1.580 -99 I HD1 0.440 -99 I HG12 0.700 -99 I HG13 0.500 -99 I HG2 0.000 -99 I C 177.570 -99 I CA 61.030 -99 I CB 34.030 -99 I CD1 8.130 -99 I CG1 25.830 -99 I CG2 16.630 -99 I N 122.870 -100 K H 8.630 -100 K HA 3.590 -100 K HB2 2.360 -100 K HB3 2.000 -100 K HD2 1.660 -100 K HD3 1.810 -100 K HE2 3.000 -100 K HE3 2.910 -100 K HG2 1.440 -100 K HG3 1.440 -100 K C 177.970 -100 K CA 61.030 -100 K CB 32.030 -100 K CD 30.030 -100 K CE 42.030 -100 K CG 25.330 -100 K N 121.970 -101 G H 7.650 -101 G HA2 3.900 -101 G HA3 3.900 -101 G C 176.670 -101 G CA 46.830 -101 G N 102.770 -102 K H 7.370 -102 K HA 4.220 -102 K HB2 1.950 -102 K HB3 1.710 -102 K HD2 1.770 -102 K HD3 1.770 -102 K HE2 3.080 -102 K HE3 3.080 -102 K HG2 1.540 -102 K HG3 1.540 -102 K C 179.570 -102 K CA 57.430 -102 K CB 31.530 -102 K CD 29.230 -102 K CE 42.030 -102 K CG 24.530 -102 K N 120.870 -103 L H 8.730 -103 L HA 3.840 -103 L HB2 1.230 -103 L HB3 1.810 -103 L HD1 0.740 -103 L HD2 0.310 -103 L HG 1.670 -103 L C 179.470 -103 L CA 57.330 -103 L CB 41.530 -103 L CD1 21.830 -103 L CD2 26.030 -103 L CG 25.330 -103 L N 120.570 -104 E H 8.580 -104 E HA 3.700 -104 E HB2 2.230 -104 E HB3 1.980 -104 E HG2 2.550 -104 E HG3 2.320 -104 E C 177.670 -104 E CA 59.630 -104 E CB 29.730 -104 E CG 37.330 -104 E N 118.070 -105 E H 6.980 -105 E HA 4.230 -105 E HB2 2.170 -105 E HB3 2.170 -105 E HG2 2.460 -105 E HG3 2.460 -105 E C 177.670 -105 E CA 57.930 -105 E CB 30.930 -105 E CG 36.130 -105 E N 113.970 -106 Q H 7.990 -106 Q HA 4.500 -106 Q HB2 2.180 -106 Q HB3 1.950 -106 Q HE21 6.690 -106 Q HE22 7.550 -106 Q HG2 2.490 -106 Q HG3 2.410 -106 Q C 176.570 -106 Q CA 57.430 -106 Q CB 31.830 -106 Q CG 33.930 -106 Q N 114.770 -106 Q NE2 110.400 -107 R H 9.290 -107 R HA 4.760 -107 R HB2 1.910 -107 R HB3 1.660 -107 R HD2 3.250 -107 R HD3 3.250 -107 R HG2 1.630 -107 R HG3 1.630 -107 R C 172.970 -107 R CA 53.830 -107 R CB 31.730 -107 R CD 43.830 -107 R CG 27.030 -107 R N 120.070 -108 P HA 4.120 -108 P HB2 2.460 -108 P HB3 2.050 -108 P HD2 3.300 -108 P HD3 3.720 -108 P HG2 2.070 -108 P HG3 2.060 -108 P C 179.270 -108 P CA 65.130 -108 P CB 31.230 -108 P CD 50.030 -108 P CG 27.430 -109 E H 9.950 -109 E HA 4.330 -109 E HB2 2.060 -109 E HB3 2.160 -109 E HG2 2.450 -109 E HG3 2.160 -109 E C 177.270 -109 E CA 58.230 -109 E CB 27.730 -109 E CG 35.830 -109 E N 119.970 -110 R H 8.420 -110 R HA 4.390 -110 R HB2 2.330 -110 R HB3 1.990 -110 R HD2 3.360 -110 R HD3 3.240 -110 R HE 8.850 -110 R HG2 1.940 -110 R HG3 1.700 -110 R C 176.370 -110 R CA 53.030 -110 R CB 30.230 -110 R CD 40.830 -110 R CG 25.530 -110 R N 119.370 -110 R NE 83.500 -111 V H 7.420 -111 V HA 3.400 -111 V HB 2.190 -111 V HG1 1.120 -111 V HG2 1.030 -111 V C 176.270 -111 V CA 68.530 -111 V CB 31.830 -111 V CG1 24.330 -111 V CG2 21.530 -111 V N 120.270 -112 K H 8.850 -112 K HA 4.380 -112 K HB2 1.950 -112 K HB3 1.950 -112 K HD2 1.730 -112 K HD3 1.730 -112 K HE2 3.000 -112 K HE3 3.000 -112 K HG2 1.430 -112 K HG3 1.550 -112 K C 176.970 -112 K CA 61.130 -112 K CB 29.230 -112 K CD 29.030 -112 K CE 41.930 -112 K CG 25.330 -112 K N 117.670 -113 P HA 4.380 -113 P HB2 2.400 -113 P HB3 1.870 -113 P HD2 3.800 -113 P HD3 3.640 -113 P HG2 2.270 -113 P HG3 2.160 -113 P C 180.170 -113 P CA 66.030 -113 P CB 30.930 -113 P CD 49.730 -113 P CG 27.630 -114 F H 8.340 -114 F HA 4.250 -114 F HB2 3.130 -114 F HB3 3.130 -114 F HD1 7.270 -114 F HD2 7.270 -114 F C 175.770 -114 F CA 61.530 -114 F CB 39.230 -114 F CD1 132.630 -114 F CD2 132.630 -114 F N 120.270 -115 M H 8.720 -115 M HA 3.980 -115 M HB2 2.250 -115 M HB3 2.020 -115 M HG2 2.860 -115 M HG3 2.860 -115 M C 180.670 -115 M CA 57.330 -115 M CB 30.930 -115 M CG 32.530 -115 M N 117.770 -116 T H 8.490 -116 T HA 4.030 -116 T HB 4.160 -116 T HG2 1.300 -116 T C 177.270 -116 T CA 65.330 -116 T CB 68.730 -116 T CG2 21.530 -116 T N 114.370 -117 G H 8.250 -117 G HA2 4.040 -117 G HA3 3.930 -117 G C 176.770 -117 G CA 47.230 -117 G N 110.970 -118 A H 9.330 -118 A HA 3.940 -118 A HB 0.960 -118 A C 178.570 -118 A CA 55.830 -118 A CB 16.530 -118 A N 125.970 -119 A H 7.200 -119 A HA 4.000 -119 A HB 1.530 -119 A C 180.370 -119 A CA 55.430 -119 A CB 18.030 -119 A N 117.570 -120 E H 7.120 -120 E HA 4.190 -120 E HB2 2.190 -120 E HB3 2.190 -120 E HG2 2.400 -120 E HG3 2.400 -120 E C 178.870 -120 E CA 58.430 -120 E CB 29.430 -120 E N 116.370 -121 Q H 8.410 -121 Q HA 4.300 -121 Q HB2 2.180 -121 Q HB3 2.030 -121 Q HE21 6.760 -121 Q HE22 6.530 -121 Q HG2 2.370 -121 Q HG3 2.370 -121 Q C 178.770 -121 Q CA 57.830 -121 Q CB 27.830 -121 Q CG 32.230 -121 Q N 121.070 -121 Q NE2 107.500 -122 I H 8.910 -122 I HA 3.920 -122 I HB 1.990 -122 I HD1 0.890 -122 I HG12 1.320 -122 I HG13 1.800 -122 I HG2 1.020 -122 I C 177.170 -122 I CA 65.330 -122 I CB 37.730 -122 I CD1 14.630 -122 I CG1 29.730 -122 I CG2 17.730 -122 I N 119.570 -123 K H 7.230 -123 K HA 3.990 -123 K HB2 1.980 -123 K HB3 1.980 -123 K HD2 1.720 -123 K HD3 1.720 -123 K HE2 2.960 -123 K HE3 2.960 -123 K HG2 1.700 -123 K HG3 1.700 -123 K C 179.470 -123 K CA 60.130 -123 K CB 32.030 -123 K CD 29.230 -123 K CE 42.030 -123 K CG 25.130 -123 K N 118.870 -124 H H 7.440 -124 H HA 4.380 -124 H HB2 3.400 -124 H HB3 3.210 -124 H HD2 6.930 -124 H C 177.970 -124 H CA 59.930 -124 H CB 30.330 -124 H CD2 119.430 -124 H N 120.070 -125 I H 8.570 -125 I HA 3.940 -125 I HB 2.080 -125 I HD1 0.950 -125 I HG12 1.840 -125 I HG13 0.860 -125 I HG2 0.880 -125 I C 178.870 -125 I CA 64.830 -125 I CB 38.730 -125 I CD1 13.730 -125 I CG1 28.730 -125 I CG2 16.730 -125 I N 122.570 -126 L H 8.730 -126 L HA 4.200 -126 L HB2 2.030 -126 L HB3 1.470 -126 L HD1 0.920 -126 L HD2 0.870 -126 L HG 2.110 -126 L C 179.970 -126 L CA 57.930 -126 L CB 40.930 -126 L CD1 26.430 -126 L CD2 22.930 -126 L CG 27.130 -126 L N 116.970 -127 A H 7.890 -127 A HA 4.250 -127 A HB 1.540 -127 A C 178.570 -127 A CA 54.330 -127 A CB 18.230 -127 A N 121.370 -128 N H 7.650 -128 N HA 4.890 -128 N HB2 2.780 -128 N HB3 2.480 -128 N HD21 6.830 -128 N HD22 6.790 -128 N C 175.070 -128 N CA 52.630 -128 N CB 39.830 -128 N N 117.270 -128 N ND2 114.600 -129 F H 7.070 -129 F HA 4.220 -129 F HB2 2.960 -129 F HB3 3.780 -129 F HD1 6.650 -129 F HD2 6.650 -129 F C 176.770 -129 F CA 63.830 -129 F CB 41.730 -129 F CD1 132.430 -129 F CD2 132.430 -129 F N 120.870 -130 K H 8.290 -130 K HA 4.200 -130 K HB2 1.920 -130 K HB3 1.920 -130 K HG2 1.540 -130 K HG3 1.540 -130 K C 176.470 -130 K CA 57.430 -130 K CB 31.830 -130 K N 113.570 -131 N H 8.060 -131 N HA 4.290 -131 N HB2 2.550 -131 N HB3 1.930 -131 N HD21 7.430 -131 N HD22 6.760 -131 N C 175.770 -131 N CA 54.130 -131 N CB 38.030 -131 N N 117.570 -131 N ND2 111.900 -132 Y H 6.470 -132 Y HA 4.820 -132 Y HB2 2.130 -132 Y HB3 1.740 -132 Y HD1 6.630 -132 Y HD2 6.630 -132 Y C 176.970 -132 Y CA 58.430 -132 Y CB 39.930 -132 Y CD1 132.430 -132 Y CD2 132.430 -132 Y N 113.970 -133 Q H 8.020 -133 Q HA 4.230 -133 Q HB2 2.170 -133 Q HB3 1.820 -133 Q HE21 8.080 -133 Q HE22 6.690 -133 Q HG2 2.410 -133 Q HG3 2.270 -133 Q C 173.470 -133 Q CA 54.630 -133 Q CB 34.130 -133 Q CG 35.230 -133 Q N 117.570 -133 Q NE2 111.400 -134 F H 8.470 -134 F HA 5.070 -134 F HB2 2.850 -134 F HB3 2.700 -134 F HD1 6.980 -134 F HD2 6.980 -134 F HE1 6.640 -134 F HE2 6.640 -134 F HZ 6.000 -134 F C 174.170 -134 F CA 57.030 -134 F CB 41.130 -134 F CD1 131.130 -134 F CD2 131.130 -134 F CE1 130.830 -134 F CE2 130.830 -134 F CZ 130.430 -134 F N 120.570 -135 F H 9.060 -135 F HA 5.290 -135 F HB2 2.390 -135 F HB3 2.860 -135 F HD1 6.680 -135 F HD2 6.680 -135 F HE1 7.150 -135 F HE2 7.150 -135 F C 173.370 -135 F CA 56.830 -135 F CB 44.630 -135 F N 120.270 -136 I H 9.360 -136 I HA 5.130 -136 I HB 1.920 -136 I HD1 0.670 -136 I HG12 1.260 -136 I HG13 1.780 -136 I HG2 1.060 -136 I C 174.370 -136 I CA 58.830 -136 I CB 43.430 -136 I CD1 13.530 -136 I CG1 25.930 -136 I CG2 17.830 -136 I N 118.570 -137 G H 8.260 -137 G HA2 4.330 -137 G HA3 4.080 -137 G C 173.470 -137 G CA 45.430 -137 G N 106.470 -138 E H 8.590 -138 E HA 4.190 -138 E HB2 2.380 -138 E HB3 2.040 -138 E HG2 2.310 -138 E HG3 2.310 -138 E C 177.470 -138 E CA 60.130 -138 E CB 30.930 -138 E CG 35.730 -138 E N 119.870 -139 N H 9.550 -139 N HA 4.620 -139 N HB2 3.330 -139 N HB3 2.770 -139 N HD21 8.620 -139 N HD22 7.050 -139 N C 175.370 -139 N CA 55.130 -139 N CB 38.330 -139 N N 115.170 -139 N ND2 116.300 -140 M H 8.930 -140 M HA 3.640 -140 M HB2 2.240 -140 M HB3 2.110 -140 M HE 2.320 -140 M HG2 2.610 -140 M HG3 2.230 -140 M C 174.870 -140 M CA 56.030 -140 M CB 30.530 -140 M CE 18.530 -140 M CG 31.830 -140 M N 118.070 -141 N H 9.160 -141 N HA 4.750 -141 N HB2 2.740 -141 N HB3 3.060 -141 N HD21 7.160 -141 N HD22 7.690 -141 N CA 51.130 -141 N CB 38.930 -141 N N 122.170 -141 N ND2 111.200 -142 P HA 4.390 -142 P HB2 2.320 -142 P HB3 2.130 -142 P HD2 4.090 -142 P HD3 3.880 -142 P HG2 2.070 -142 P HG3 1.980 -142 P C 176.470 -142 P CA 64.230 -142 P CB 31.930 -142 P CD 50.930 -142 P CG 26.430 -143 D H 8.380 -143 D HA 5.010 -143 D HB2 2.900 -143 D HB3 2.500 -143 D C 176.670 -143 D CA 53.930 -143 D CB 41.430 -143 D N 117.170 -144 G H 7.740 -144 G HA2 4.470 -144 G HA3 4.050 -144 G C 172.670 -144 G CA 44.130 -144 G N 103.270 -145 M H 10.290 -145 M HA 3.540 -145 M HB2 2.730 -145 M HB3 2.130 -145 M HE 2.680 -145 M HG2 2.560 -145 M HG3 2.890 -145 M C 174.470 -145 M CA 57.230 -145 M CB 34.730 -145 M CE 16.530 -145 M CG 30.530 -145 M N 121.470 -146 V H 7.100 -146 V HA 4.680 -146 V HB 2.040 -146 V HG1 1.040 -146 V HG2 0.600 -146 V C 175.570 -146 V CA 60.630 -146 V CB 32.830 -146 V CG1 22.630 -146 V CG2 21.230 -146 V N 126.170 -147 A H 9.640 -147 A HA 4.270 -147 A HB 0.720 -147 A C 175.870 -147 A CA 50.430 -147 A CB 21.830 -147 A N 132.470 -148 L H 7.050 -148 L HA 4.840 -148 L HB2 1.130 -148 L HB3 0.750 -148 L HD1 0.350 -148 L HD2 0.210 -148 L HG 1.310 -148 L C 175.370 -148 L CA 53.130 -148 L CB 43.630 -148 L CD1 24.730 -148 L CD2 24.230 -148 L CG 27.430 -148 L N 120.370 -149 L H 8.700 -149 L HA 4.880 -149 L HB2 1.130 -149 L HB3 1.640 -149 L HD1 0.520 -149 L HD2 0.640 -149 L HG 1.260 -149 L C 173.970 -149 L CA 54.130 -149 L CB 45.330 -149 L CD1 25.230 -149 L CD2 26.130 -149 L CG 27.330 -149 L N 123.570 -150 D H 8.400 -150 D HA 4.780 -150 D HB2 2.290 -150 D HB3 1.950 -150 D C 171.770 -150 D CA 51.130 -150 D CB 44.830 -150 D N 127.670 -151 Y H 8.850 -151 Y HA 5.140 -151 Y HB2 2.700 -151 Y HB3 2.700 -151 Y HD1 6.750 -151 Y HD2 6.750 -151 Y HE1 6.570 -151 Y HE2 6.570 -151 Y C 177.470 -151 Y CA 56.930 -151 Y CB 42.330 -151 Y CD1 133.230 -151 Y CD2 133.230 -151 Y CE1 117.430 -151 Y CE2 117.430 -151 Y N 116.870 -152 R H 8.900 -152 R HA 4.380 -152 R HB2 2.300 -152 R HB3 2.200 -152 R HD2 2.920 -152 R HD3 2.920 -152 R HE 7.090 -152 R HG2 1.690 -152 R HG3 1.690 -152 R C 176.970 -152 R CA 54.330 -152 R CB 30.930 -152 R CD 42.330 -152 R CG 26.730 -152 R N 117.770 -152 R NE 83.200 -153 E H 9.160 -153 E HA 4.070 -153 E HB2 2.100 -153 E HB3 2.100 -153 E HG2 2.360 -153 E HG3 2.360 -153 E C 176.270 -153 E CA 59.130 -153 E CB 28.730 -153 E CG 36.430 -153 E N 120.770 -154 D H 7.530 -154 D HA 4.320 -154 D HB2 2.980 -154 D HB3 2.800 -154 D C 177.170 -154 D CA 54.430 -154 D CB 39.630 -154 D N 117.170 -155 G H 8.570 -155 G HA2 4.130 -155 G HA3 3.700 -155 G C 173.470 -155 G CA 45.530 -155 G N 110.170 -156 V H 8.300 -156 V HA 4.530 -156 V HB 2.140 -156 V HG1 0.850 -156 V HG2 0.770 -156 V C 175.870 -156 V CA 61.730 -156 V CB 35.130 -156 V CG1 21.330 -156 V CG2 19.130 -156 V N 113.870 -157 T H 9.480 -157 T HA 4.620 -157 T HB 4.270 -157 T HG2 1.310 -157 T C 171.670 -157 T CA 61.330 -157 T CB 68.030 -157 T CG2 21.530 -157 T N 124.670 -158 P HA 4.330 -158 P HB2 1.250 -158 P HB3 1.630 -158 P C 175.170 -158 P CA 61.130 -158 P CB 33.030 -159 Y H 8.730 -159 Y HA 5.100 -159 Y HB2 2.590 -159 Y HB3 2.590 -159 Y HD1 6.540 -159 Y HD2 6.540 -159 Y HE1 6.430 -159 Y HE2 6.430 -159 Y C 171.470 -159 Y CA 56.130 -159 Y CB 41.130 -159 Y CD1 132.430 -159 Y CD2 132.430 -159 Y CE1 118.630 -159 Y CE2 118.630 -159 Y N 117.270 -160 M H 8.940 -160 M HA 5.470 -160 M HB2 1.380 -160 M HB3 1.380 -160 M HG2 1.920 -160 M HG3 1.790 -160 M C 174.770 -160 M CA 53.030 -160 M CB 38.630 -160 M CG 34.030 -160 M N 118.270 -161 I H 8.470 -161 I HA 4.830 -161 I HB 1.370 -161 I HD1 0.800 -161 I HG12 1.420 -161 I HG13 0.940 -161 I HG2 0.610 -161 I C 174.770 -161 I CA 60.130 -161 I CB 40.830 -161 I CD1 13.830 -161 I CG1 27.530 -161 I CG2 17.630 -161 I N 120.570 -162 F H 8.420 -162 F HA 4.970 -162 F HB2 2.930 -162 F HB3 2.480 -162 F HD1 7.120 -162 F HD2 7.120 -162 F HE1 6.810 -162 F HE2 6.810 -162 F C 176.370 -162 F CA 55.430 -162 F CB 43.630 -162 F N 121.070 -163 F H 8.120 -163 F HA 4.830 -163 F HB2 3.720 -163 F HB3 3.180 -163 F HD1 7.550 -163 F HD2 7.550 -163 F HE1 7.260 -163 F HE2 7.260 -163 F HZ 7.050 -163 F C 176.270 -163 F CA 59.630 -163 F CB 38.530 -163 F CD1 132.630 -163 F CD2 132.630 -163 F CE1 131.230 -163 F CE2 131.230 -163 F CZ 129.130 -163 F N 122.370 -164 K H 8.770 -164 K HA 3.830 -164 K HB2 1.940 -164 K HB3 1.940 -164 K HE2 3.000 -164 K HE3 3.000 -164 K HG2 1.430 -164 K HG3 1.430 -164 K C 178.370 -164 K CA 60.530 -164 K CB 33.930 -164 K CE 42.030 -164 K CG 25.530 -164 K N 129.370 -165 D H 10.400 -165 D HA 4.530 -165 D HB2 2.460 -165 D HB3 2.280 -165 D C 174.870 -165 D CA 56.530 -165 D CB 41.530 -165 D N 116.170 -166 G H 7.610 -166 G HA2 4.430 -166 G HA3 3.770 -166 G C 173.870 -166 G CA 44.830 -166 G N 100.570 -167 L H 7.410 -167 L HA 5.610 -167 L HB2 2.040 -167 L HB3 1.380 -167 L HD1 0.750 -167 L HD2 0.870 -167 L HG 2.050 -167 L C 175.370 -167 L CA 52.930 -167 L CB 45.530 -167 L CD1 23.430 -167 L CD2 27.830 -167 L CG 25.630 -167 L N 122.170 -168 E H 9.270 -168 E HA 4.650 -168 E HB2 1.870 -168 E HB3 1.870 -168 E HG2 2.050 -168 E HG3 2.040 -168 E C 174.570 -168 E CA 54.130 -168 E CB 32.830 -168 E CG 35.930 -168 E N 120.870 -169 M H 8.610 -169 M HA 4.560 -169 M HB2 1.680 -169 M HB3 1.460 -169 M HE 2.000 -169 M HG2 2.000 -169 M HG3 1.760 -169 M C 175.070 -169 M CA 55.230 -169 M CB 34.830 -169 M CE 16.830 -169 M CG 32.130 -169 M N 123.070 -170 E H 8.880 -170 E HA 4.450 -170 E HB2 1.900 -170 E HB3 1.740 -170 E HG2 2.060 -170 E HG3 1.960 -170 E C 174.170 -170 E CA 54.730 -170 E CB 32.530 -170 E CG 35.930 -170 E N 124.970 -171 K H 8.570 -171 K HA 4.550 -171 K HB2 1.730 -171 K HB3 1.620 -171 K HD2 1.610 -171 K HD3 1.610 -171 K HE2 2.890 -171 K HE3 2.890 -171 K HG2 1.310 -171 K HG3 1.250 -171 K C 176.070 -171 K CA 55.830 -171 K CB 32.630 -171 K CD 29.330 -171 K CE 41.830 -171 K CG 24.930 -171 K N 126.370 -172 C H 8.610 -172 C HA 4.540 -172 C HB2 2.760 -172 C HB3 2.850 -172 C C 174.370 -172 C CA 58.130 -172 C CB 28.730 -172 C N 124.870 -173 L H 8.650 -173 L HA 4.330 -173 L HB2 1.560 -173 L HB3 1.560 -173 L C 176.970 -173 L CA 55.330 -173 L CB 42.130 -173 L N 126.270 -174 E H 8.310 -174 E C 175.770 -174 E CA 56.430 -174 E CB 30.330 -174 E N 121.070 - -S2 -1 0.763781471949 M -2 0.779711628738 I -3 0.804310991972 I -4 0.831890002636 Y -5 0.853805791467 R -6 0.854745387245 D -7 0.834013259459 L -8 0.800676593673 I -9 0.792156012893 S -10 0.801770157083 H -11 0.825679256085 D -12 0.864239654486 E -13 0.902727417983 M -14 0.932747765274 F -15 0.911852732747 S -16 0.871759689175 D -17 0.82616900948 I -18 0.817324990521 Y -19 0.821208096034 K -20 0.840949779199 I -21 0.842412420574 R -22 0.829428170191 E -23 0.821275564558 I -24 0.798804152406 A -25 0.792915299655 D -26 0.801896658021 G -27 0.841401211978 L -28 0.888041291392 C -29 0.903531876492 L -30 0.890263510989 E -31 0.877919124331 V -32 0.864537615559 E -33 0.866169666296 G -34 0.857675956044 K -35 0.855311351697 M -36 0.850064666185 V -37 0.822700667068 S -38 0.744490234942 R -39 0.567844111988 T -40 0.381144182734 E -41 0.288267279985 G -42 0.316878527159 N -43 0.459379661768 I -44 0.633845856706 D -45 0.676546297815 D -46 0.516077177008 S -47 0.373955939642 L -48 0.256226249138 I -49 0.201103520246 G -50 0.174045047131 G -51 0.169232349634 N -52 0.194051041616 A -53 0.219123932545 S -54 0.278259861192 A -55 0.309068423811 E -56 0.348611134373 G -57 0.29646656019 P -58 0.280303277632 E -59 0.216366541484 G -60 0.210874369959 E -61 0.182211932642 G -62 0.211822690173 T -63 0.253738079627 E -64 0.360660564869 S -65 0.492369809634 T -66 0.654395872515 V -67 0.756118266124 I -68 0.802230015974 T -69 0.828090949189 G -70 0.858672902948 V -71 0.906271902939 D -72 0.918248540256 I -73 0.921419502032 V -74 0.899370564499 M -75 0.869859229205 N -76 0.834337190944 H -77 0.821278269877 H -78 0.814878425386 L -79 0.834512731596 Q -80 0.846287574624 E -81 0.860865317567 T -82 0.846618514474 S -83 0.852224148288 F -84 0.872608852467 T -85 0.906561531906 K -86 0.913884183244 E -87 0.905856451117 A -88 0.897976440669 Y -89 0.887912670135 K -90 0.876124033874 K -91 0.866201513645 Y -92 0.875164098117 I -93 0.88858935403 K -94 0.901241618769 D -95 0.899480685844 Y -96 0.900220449416 M -97 0.893584506461 K -98 0.890031834735 S -99 0.878386857404 I -100 0.872114815845 K -101 0.858089676067 G -102 0.858912482485 K -103 0.864857180809 L -104 0.873945587672 E -105 0.859895811483 E -106 0.83979547652 Q -107 0.824555185257 R -108 0.822749507234 P -109 0.836777317519 E -110 0.864079843953 R -111 0.896971127258 V -112 0.907848050519 K -113 0.8979463621 P -114 0.884917919972 F -115 0.878234381845 M -116 0.873383694859 T -117 0.871520095247 G -118 0.87603671489 A -119 0.878372866625 A -120 0.871200508856 E -121 0.867058867064 Q -122 0.87992708678 I -123 0.900144318436 K -124 0.909634361671 H -125 0.893263294457 I -126 0.857951524823 L -127 0.832151007925 A -128 0.81600828215 N -129 0.823698709604 F -130 0.808545380029 K -131 0.809399075691 N -132 0.808718575213 Y -133 0.836953941654 Q -134 0.866609362041 F -135 0.887232738513 F -136 0.892236722665 I -137 0.855169425635 G -138 0.8371786061 E -139 0.801679129497 N -140 0.771096024238 M -141 0.707840575574 N -142 0.706202397696 P -143 0.74804714496 D -144 0.832839538304 G -145 0.8767390823 M -146 0.881193167094 V -147 0.881605579282 A -148 0.883913915372 L -149 0.889822121004 L -150 0.886173939275 D -151 0.871207220286 Y -152 0.854287517554 R -153 0.831596403414 E -154 0.807538459421 D -155 0.783652906697 G -156 0.790705451883 V -157 0.823964467797 T -158 0.873860114555 P -159 0.90467214395 Y -160 0.908925634189 M -161 0.881911046659 I -162 0.865012817522 F -163 0.857676766288 F -164 0.873522282006 K -165 0.883310496692 D -166 0.88466654217 G -167 0.879406592559 L -168 0.843123675382 E -169 0.790499855782 M -170 0.732255663417 E -171 0.63424021904 K -172 0.520565657543 C -173 0.422034811922 L -174 0.380848401 E - -pH -7.80 diff --git a/train_model/shifts/A022_bmr7114.tab b/train_model/shifts/A022_bmr7114.tab deleted file mode 100644 index fc4cceb..0000000 --- a/train_model/shifts/A022_bmr7114.tab +++ /dev/null @@ -1,4210 +0,0 @@ -DATA SEQUENCE KTEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMFNLQEPYFTWPLIAADGGYAFKYENGKYDIKDVGVDNAGAKAGLTFLVDLIKNKHMNADTDYSIAEAAFNKGETAMTINGPWAWSNITSKVNYGVTVLPTFKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVALKSYEEELAKDPRIAATMENAQKGEIMPNIPQMSAFWYAVRTAVINAASGRQTVDEALKDAQTRITK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 K HA 4.460 -1 K HB2 1.840 -1 K HB3 1.780 -1 K HG2 1.430 -1 K HG3 1.430 -1 K HD2 1.680 -1 K HD3 1.680 -1 K HE2 2.990 -1 K HE3 2.990 -1 K C 176.610 -1 K CA 56.260 -1 K CB 33.290 -1 K CG 24.580 -1 K CD 28.980 -1 K CE 42.060 -2 T H 8.230 -2 T HA 4.250 -2 T HB 4.110 -2 T HG2 1.160 -2 T C 174.480 -2 T CA 62.100 -2 T CB 69.700 -2 T CG2 21.890 -2 T N 116.740 -3 E H 8.580 -3 E HA 4.360 -3 E HB2 1.890 -3 E HB3 2.010 -3 E HG2 2.220 -3 E HG3 2.220 -3 E C 176.180 -3 E CA 56.080 -3 E CB 31.430 -3 E CG 36.260 -3 E N 123.100 -4 E H 8.560 -4 E HA 4.360 -4 E HB2 1.950 -4 E HB3 2.030 -4 E HG2 2.240 -4 E HG3 2.240 -4 E C 177.110 -4 E CA 56.770 -4 E CB 30.410 -4 E CG 36.460 -4 E N 123.000 -5 G H 8.670 -5 G HA2 3.930 -5 G HA3 3.860 -5 G C 172.350 -5 G CA 45.740 -5 G N 111.010 -6 K H 7.700 -6 K HA 4.930 -6 K HB2 1.690 -6 K HB3 1.610 -6 K HG2 1.210 -6 K HG3 1.210 -6 K HD2 1.530 -6 K HD3 1.530 -6 K HE2 2.860 -6 K HE3 2.860 -6 K C 173.620 -6 K CA 54.880 -6 K CB 35.540 -6 K CG 23.720 -6 K CD 29.460 -6 K CE 42.190 -6 K N 119.400 -7 L H 8.360 -7 L HA 4.840 -7 L HB2 0.960 -7 L HB3 1.350 -7 L HG 1.230 -7 L HD1 0.340 -7 L HD2 0.560 -7 L C 175.500 -7 L CA 53.260 -7 L CB 46.830 -7 L CG 26.520 -7 L CD1 25.340 -7 L CD2 24.510 -7 L N 118.520 -8 V H 10.020 -8 V HA 4.800 -8 V HB 1.820 -8 V HG1 0.890 -8 V HG2 0.930 -8 V C 176.040 -8 V CA 61.710 -8 V CB 33.930 -8 V CG1 21.130 -8 V CG2 21.410 -8 V N 125.800 -9 I H 9.130 -9 I HA 5.020 -9 I HB 1.760 -9 I HG12 0.880 -9 I HG13 1.420 -9 I HG2 1.030 -9 I HD1 0.340 -9 I C 174.790 -9 I CA 59.920 -9 I CB 41.380 -9 I CG1 27.570 -9 I CG2 18.920 -9 I CD1 14.840 -9 I N 128.730 -10 W H 9.040 -10 W HA 6.150 -10 W HB2 3.290 -10 W HB3 3.270 -10 W HD1 7.210 -10 W HE1 10.620 -10 W HE3 8.330 -10 W HZ2 7.560 -10 W HH2 7.070 -10 W C 174.190 -10 W CA 54.100 -10 W CB 33.030 -10 W CD1 124.270 -10 W CE3 122.050 -10 W CZ2 115.530 -10 W CH2 124.540 -10 W N 127.250 -10 W NE1 129.140 -11 I H 8.720 -11 I HA 4.790 -11 I HB 1.420 -11 I HG12 1.390 -11 I HG13 1.760 -11 I HG2 0.680 -11 I HD1 0.130 -11 I C 171.150 -11 I CA 59.820 -11 I CB 41.720 -11 I CG1 28.810 -11 I CG2 15.050 -11 I CD1 13.510 -11 I N 122.460 -12 N H 8.890 -12 N HA 4.720 -12 N HB2 2.720 -12 N HB3 3.000 -12 N HD21 7.490 -12 N C 177.540 -12 N CA 54.350 -12 N CB 39.930 -12 N N 122.940 -12 N ND2 115.280 -13 G H 8.220 -13 G HA2 3.900 -13 G HA3 3.620 -13 G C 173.300 -13 G CA 46.460 -13 G N 106.680 -14 D H 7.890 -14 D HA 4.750 -14 D HB2 2.610 -14 D HB3 2.960 -14 D C 176.240 -14 D CA 52.920 -14 D CB 39.780 -14 D N 116.960 -15 K H 7.570 -15 K HA 4.520 -15 K HB2 2.020 -15 K HB3 1.560 -15 K HG2 1.410 -15 K HD2 1.390 -15 K HD3 1.470 -15 K HE2 2.980 -15 K C 177.720 -15 K CA 52.830 -15 K CB 33.500 -15 K CG 24.330 -15 K CD 27.650 -15 K CE 42.530 -15 K N 118.960 -16 G H 8.850 -16 G HA2 4.170 -16 G HA3 3.600 -16 G C 175.790 -16 G CA 48.180 -16 G N 108.660 -17 Y H 8.220 -17 Y HA 3.990 -17 Y HB2 2.470 -17 Y HB3 3.010 -17 Y HD1 6.890 -17 Y HD2 6.890 -17 Y HE1 6.820 -17 Y HE2 6.820 -17 Y C 177.300 -17 Y CA 59.690 -17 Y CB 37.890 -17 Y CD1 133.650 -17 Y CD2 133.650 -17 Y CE1 118.320 -17 Y CE2 118.320 -17 Y N 120.960 -18 N H 8.080 -18 N HA 4.620 -18 N HB2 2.550 -18 N HB3 2.710 -18 N HD21 7.810 -18 N HD22 6.700 -18 N C 179.170 -18 N CA 56.120 -18 N CB 37.500 -18 N N 124.100 -18 N ND2 115.360 -19 G H 8.980 -19 G HA2 3.850 -19 G HA3 3.850 -19 G C 176.090 -19 G CA 47.490 -19 G N 112.220 -20 L H 8.330 -20 L HA 4.000 -20 L HB2 1.320 -20 L HB3 1.900 -20 L HG 1.560 -20 L HD1 0.880 -20 L HD2 0.640 -20 L C 178.820 -20 L CA 57.570 -20 L CB 41.720 -20 L CG 26.980 -20 L CD1 25.050 -20 L CD2 27.170 -20 L N 122.110 -21 A H 8.090 -21 A HA 4.050 -21 A HB 1.680 -21 A C 180.730 -21 A CA 55.170 -21 A CB 17.720 -21 A N 121.550 -22 E H 7.800 -22 E HA 4.120 -22 E HB2 2.270 -22 E HB3 2.450 -22 E HG2 2.400 -22 E HG3 2.430 -22 E C 180.260 -22 E CA 59.720 -22 E CB 28.850 -22 E CG 35.920 -22 E N 120.820 -23 V H 7.820 -23 V HA 3.750 -23 V HB 2.440 -23 V HG1 0.830 -23 V HG2 1.270 -23 V C 179.560 -23 V CA 66.820 -23 V CB 31.510 -23 V CG1 22.570 -23 V CG2 23.710 -23 V N 123.550 -24 G H 8.690 -24 G HA2 3.810 -24 G HA3 3.750 -24 G C 175.270 -24 G CA 47.750 -24 G N 107.080 -25 K H 8.300 -25 K HA 4.230 -25 K HB2 2.030 -25 K HG2 1.680 -25 K HD2 1.750 -25 K HE2 2.980 -25 K C 179.570 -25 K CA 59.350 -25 K CB 32.180 -25 K CG 25.450 -25 K CD 29.170 -25 K CE 42.140 -25 K N 123.130 -26 K H 7.650 -26 K HA 4.150 -26 K HB2 2.310 -26 K HB3 2.210 -26 K HG2 1.750 -26 K HG3 1.620 -26 K HD2 1.840 -26 K HE2 3.040 -26 K C 178.210 -26 K CA 59.700 -26 K CB 32.390 -26 K CG 25.540 -26 K CD 29.520 -26 K CE 42.330 -26 K N 123.220 -27 F H 8.110 -27 F HA 3.740 -27 F HB2 2.580 -27 F HB3 3.270 -27 F HD1 6.210 -27 F HD2 6.210 -27 F HE1 6.880 -27 F HE2 6.880 -27 F HZ 7.180 -27 F C 179.120 -27 F CA 61.430 -27 F CB 39.520 -27 F CD1 132.010 -27 F CD2 132.010 -27 F CE1 130.810 -27 F CE2 130.810 -27 F CZ 129.880 -27 F N 120.460 -28 E H 8.900 -28 E HA 3.980 -28 E HB2 2.040 -28 E HB3 2.440 -28 E HG2 1.980 -28 E HG3 1.890 -28 E C 179.960 -28 E CA 59.150 -28 E CB 30.050 -28 E CG 35.350 -28 E N 124.520 -29 K H 8.110 -29 K HA 3.980 -29 K HB2 2.010 -29 K HB3 2.100 -29 K HG2 1.550 -29 K HG3 1.520 -29 K HD2 1.740 -29 K HE2 3.010 -29 K C 178.450 -29 K CA 59.330 -29 K CB 31.790 -29 K CG 24.660 -29 K CD 29.190 -29 K CE 42.140 -29 K N 122.440 -30 D H 7.580 -30 D HA 4.540 -30 D HB2 2.730 -30 D C 178.430 -30 D CA 56.450 -30 D CB 41.060 -30 D N 116.720 -31 T H 7.920 -31 T HA 4.340 -31 T HB 3.790 -31 T HG2 0.500 -31 T C 176.340 -31 T CA 62.640 -31 T CB 72.260 -31 T CG2 19.890 -31 T N 107.470 -32 G H 8.620 -32 G HA2 4.200 -32 G HA3 3.710 -32 G C 173.630 -32 G CA 45.400 -32 G N 113.090 -33 I H 7.750 -33 I HA 3.890 -33 I HB 1.950 -33 I HG12 1.140 -33 I HG2 0.680 -33 I HD1 0.590 -33 I C 173.830 -33 I CA 58.700 -33 I CB 36.010 -33 I CG1 25.970 -33 I CG2 16.820 -33 I CD1 10.440 -33 I N 124.590 -34 K H 7.780 -34 K HA 3.970 -34 K HB2 1.690 -34 K HG2 1.430 -34 K HG3 1.340 -34 K HD2 1.620 -34 K C 175.740 -34 K CA 56.610 -34 K CB 33.250 -34 K CG 24.930 -34 K CD 29.040 -34 K CE 42.040 -34 K N 125.220 -35 V H 8.470 -35 V HA 4.720 -35 V HB 1.760 -35 V HG1 0.360 -35 V HG2 0.790 -35 V C 175.840 -35 V CA 60.970 -35 V CB 33.300 -35 V CG1 20.970 -35 V CG2 22.690 -35 V N 125.190 -36 T H 9.120 -36 T HA 4.560 -36 T HB 4.010 -36 T HG2 1.250 -36 T C 172.770 -36 T CA 61.400 -36 T CB 70.980 -36 T CG2 21.870 -36 T N 125.590 -37 V H 8.930 -37 V HA 4.750 -37 V HB 2.120 -37 V HG1 0.970 -37 V HG2 0.780 -37 V C 175.460 -37 V CA 61.500 -37 V CB 32.580 -37 V CG1 23.110 -37 V CG2 20.920 -37 V N 127.850 -38 E H 9.640 -38 E HA 4.590 -38 E HB2 2.020 -38 E HB3 1.810 -38 E HG2 2.200 -38 E HG3 2.090 -38 E C 173.530 -38 E CA 54.180 -38 E CB 33.510 -38 E CG 36.340 -38 E N 127.470 -39 H H 8.360 -39 H HA 5.670 -39 H HB2 2.480 -39 H HB3 2.830 -39 H HD2 6.100 -39 H HE1 8.200 -39 H CA 51.220 -39 H CB 28.680 -39 H CD2 121.190 -39 H CE1 135.630 -39 H N 115.580 -40 P HA 4.020 -40 P HB2 1.720 -40 P HB3 0.940 -40 P HG2 0.330 -40 P HG3 0.060 -40 P HD2 2.660 -40 P HD3 2.720 -40 P C 176.780 -40 P CA 62.170 -40 P CB 31.090 -40 P CG 25.280 -40 P CD 49.160 -41 D H 8.270 -41 D HA 4.450 -41 D HB2 2.470 -41 D C 176.540 -41 D CA 54.780 -41 D CB 41.150 -41 D N 121.670 -42 K H 8.790 -42 K HA 4.160 -42 K HB2 1.760 -42 K HG2 1.350 -42 K HD2 1.570 -42 K HE2 2.940 -42 K C 178.520 -42 K CA 56.420 -42 K CB 29.800 -42 K CG 25.040 -42 K CD 29.270 -42 K CE 42.280 -42 K N 119.700 -43 L H 7.440 -43 L HA 3.460 -43 L HB2 1.730 -43 L HB3 1.770 -43 L HG 1.950 -43 L HD1 1.120 -43 L HD2 1.130 -43 L C 175.970 -43 L CA 59.480 -43 L CB 41.150 -43 L CG 26.440 -43 L CD1 26.850 -43 L CD2 26.820 -43 L N 120.440 -44 E H 10.490 -44 E HA 3.880 -44 E HB2 -0.220 -44 E HB3 0.830 -44 E C 178.590 -44 E CA 57.100 -44 E CB 24.970 -44 E N 124.390 -45 E H 7.330 -45 E HA 4.450 -45 E HB2 1.860 -45 E HB3 2.140 -45 E HG2 2.080 -45 E C 178.370 -45 E CA 56.500 -45 E CB 30.240 -45 E CG 36.120 -45 E N 121.010 -46 K H 8.200 -46 K HA 4.190 -46 K HB2 1.830 -46 K HB3 1.920 -46 K HG2 1.530 -46 K HG3 1.440 -46 K HD2 1.480 -46 K HD3 1.400 -46 K HE2 2.920 -46 K C 179.160 -46 K CA 58.450 -46 K CB 33.820 -46 K CG 25.580 -46 K CD 28.910 -46 K CE 42.320 -46 K N 120.640 -47 F H 8.610 -47 F HA 4.260 -47 F HB2 2.680 -47 F HB3 3.210 -47 F HD1 5.910 -47 F HD2 5.910 -47 F CA 63.570 -47 F CB 36.390 -47 F CD1 131.010 -47 F CD2 131.010 -47 F N 117.490 -48 P HA 3.710 -48 P HB2 1.830 -48 P HB3 2.060 -48 P HG2 1.970 -48 P HG3 2.190 -48 P HD2 3.330 -48 P HD3 3.660 -48 P C 177.910 -48 P CA 65.430 -48 P CB 30.430 -48 P CG 28.440 -48 P CD 49.510 -49 Q H 6.950 -49 Q HA 4.130 -49 Q HB2 2.170 -49 Q HB3 2.240 -49 Q HG2 2.490 -49 Q HG3 2.350 -49 Q HE21 7.330 -49 Q HE22 6.770 -49 Q C 178.460 -49 Q CA 57.890 -49 Q CB 28.860 -49 Q CG 33.710 -49 Q N 115.130 -49 Q NE2 111.220 -50 V H 7.580 -50 V HA 4.420 -50 V HB 2.000 -50 V HG1 0.970 -50 V HG2 0.860 -50 V C 178.170 -50 V CA 61.720 -50 V CB 32.570 -50 V CG1 21.350 -50 V CG2 19.890 -50 V N 110.410 -51 A H 8.100 -51 A HA 3.680 -51 A HB 0.570 -51 A C 180.000 -51 A CA 55.020 -51 A CB 18.090 -51 A N 125.330 -52 A H 7.730 -52 A HA 4.150 -52 A HB 1.350 -52 A C 178.580 -52 A CA 53.140 -52 A CB 18.510 -52 A N 117.970 -53 T H 7.250 -53 T HA 4.420 -53 T HB 4.500 -53 T HG2 1.160 -53 T C 175.360 -53 T CA 61.460 -53 T CB 69.930 -53 T CG2 21.600 -53 T N 106.530 -54 G H 7.840 -54 G HA2 4.230 -54 G HA3 3.640 -54 G C 173.680 -54 G CA 45.560 -54 G N 109.340 -55 D H 7.550 -55 D HA 4.920 -55 D HB2 2.320 -55 D HB3 2.780 -55 D C 175.310 -55 D CA 53.360 -55 D CB 42.360 -55 D N 119.480 -56 G H 8.190 -56 G HA2 3.550 -56 G HA3 3.160 -56 G CA 44.070 -56 G N 106.900 -57 P HA 3.940 -57 P HB2 1.710 -57 P C 175.030 -57 P CA 61.770 -57 P CB 30.990 -58 D H 8.720 -58 D HA 4.480 -58 D HB2 2.520 -58 D HB3 2.580 -58 D C 175.700 -58 D CA 58.240 -58 D CB 43.980 -58 D N 118.230 -59 I H 7.610 -59 I HA 5.270 -59 I HB 1.600 -59 I HG12 0.870 -59 I HG13 1.420 -59 I HG2 0.870 -59 I HD1 0.770 -59 I C 173.740 -59 I CA 58.820 -59 I CB 43.080 -59 I CG1 27.620 -59 I CG2 19.070 -59 I CD1 14.150 -59 I N 114.730 -60 I H 8.900 -60 I HA 5.380 -60 I HB 1.080 -60 I HG12 0.840 -60 I HG13 1.480 -60 I HG2 0.090 -60 I HD1 0.440 -60 I C 172.890 -60 I CA 57.870 -60 I CB 41.830 -60 I CG1 29.280 -60 I CG2 14.000 -60 I CD1 15.090 -60 I N 124.820 -61 F H 8.660 -61 F HA 6.340 -61 F HB2 3.500 -61 F HB3 2.730 -61 F HD1 7.210 -61 F HD2 7.210 -61 F HE1 7.100 -61 F HE2 7.100 -61 F HZ 7.000 -61 F C 176.700 -61 F CA 55.600 -61 F CB 42.360 -61 F CD1 131.460 -61 F CD2 131.460 -61 F CE1 130.730 -61 F CE2 130.730 -61 F CZ 128.040 -61 F N 126.660 -62 W H 9.170 -62 W HA 4.270 -62 W HB2 2.890 -62 W HB3 3.580 -62 W HD1 7.600 -62 W HE1 10.340 -62 W HZ2 7.420 -62 W HZ3 7.130 -62 W HH2 7.220 -62 W C 173.560 -62 W CA 57.240 -62 W CB 31.850 -62 W CD1 128.080 -62 W CZ2 114.420 -62 W CZ3 121.560 -62 W CH2 125.890 -62 W N 121.770 -62 W NE1 129.080 -63 A H 6.440 -63 A HA 4.090 -63 A HB 1.120 -63 A C 179.640 -63 A CA 53.860 -63 A CB 19.160 -63 A N 126.720 -64 H H 8.140 -64 H HA 3.740 -64 H HB2 3.450 -64 H HB3 3.060 -64 H HD2 7.240 -64 H HE1 8.960 -64 H C 178.390 -64 H CA 60.170 -64 H CB 30.240 -64 H CD2 119.760 -64 H CE1 138.310 -64 H N 116.720 -65 D H 7.710 -65 D HA 3.710 -65 D HB2 1.850 -65 D HB3 2.690 -65 D C 177.840 -65 D CA 56.540 -65 D CB 39.070 -65 D N 119.640 -66 R H 7.040 -66 R HA 4.170 -66 R HB2 1.650 -66 R HB3 1.590 -66 R HG2 1.350 -66 R HG3 1.400 -66 R HD2 3.080 -66 R HD3 2.980 -66 R C 177.510 -66 R CA 54.730 -66 R CB 30.290 -66 R CG 26.590 -66 R CD 41.070 -66 R N 117.700 -67 F H 7.620 -67 F HA 4.130 -67 F HB2 3.040 -67 F HB3 3.540 -67 F HD1 6.940 -67 F HD2 6.940 -67 F HE1 7.080 -67 F HE2 7.080 -67 F HZ 7.430 -67 F C 177.960 -67 F CA 57.890 -67 F CB 36.730 -67 F CD1 129.000 -67 F CD2 129.000 -67 F CE1 131.180 -67 F CE2 131.180 -67 F CZ 130.120 -67 F N 116.940 -68 G H 7.370 -68 G HA2 4.410 -68 G HA3 3.180 -68 G C 175.890 -68 G CA 47.560 -68 G N 107.880 -69 G H 7.780 -69 G HA2 3.830 -69 G C 177.350 -69 G CA 46.930 -69 G N 108.060 -70 Y H 6.880 -70 Y HA 4.660 -70 Y HB2 3.270 -70 Y HB3 3.040 -70 Y HD1 6.750 -70 Y HD2 6.750 -70 Y HE1 6.540 -70 Y HE2 6.540 -70 Y CA 56.980 -70 Y CB 36.120 -70 Y CD1 131.190 -70 Y CD2 131.190 -70 Y CE1 118.320 -70 Y CE2 118.320 -70 Y N 119.390 -71 A H 8.590 -71 A HA 4.470 -71 A HB 1.280 -71 A C 182.150 -71 A CA 54.280 -71 A CB 18.270 -71 A N 123.200 -72 Q H 8.640 -72 Q HA 4.120 -72 Q HB2 2.280 -72 Q HB3 2.380 -72 Q HG2 2.540 -72 Q HG3 2.560 -72 Q HE21 7.670 -72 Q HE22 7.020 -72 Q C 177.820 -72 Q CA 58.560 -72 Q CB 27.870 -72 Q CG 33.360 -72 Q N 123.050 -72 Q NE2 113.070 -73 S H 7.310 -73 S HA 4.570 -73 S HB2 3.910 -73 S HB3 4.150 -73 S C 173.730 -73 S CA 59.030 -73 S CB 64.190 -73 S N 112.460 -74 G H 8.050 -74 G HA2 4.040 -74 G C 176.290 -74 G CA 46.310 -74 G N 109.710 -75 L H 7.850 -75 L HA 4.170 -75 L HB2 1.420 -75 L HG 1.540 -75 L HD1 0.650 -75 L HD2 0.530 -75 L C 177.760 -75 L CA 55.520 -75 L CB 43.030 -75 L CG 26.220 -75 L CD1 25.950 -75 L CD2 20.890 -75 L N 114.050 -76 L H 7.440 -76 L HA 5.210 -76 L HB2 1.500 -76 L HB3 1.920 -76 L HG 1.310 -76 L HD1 0.850 -76 L HD2 0.510 -76 L C 176.700 -76 L CA 52.440 -76 L CB 43.910 -76 L CG 27.240 -76 L CD1 27.360 -76 L CD2 22.040 -76 L N 116.460 -77 A H 9.050 -77 A HA 4.260 -77 A HB 1.190 -77 A C 176.420 -77 A CA 50.980 -77 A CB 19.310 -77 A N 126.500 -78 E H 8.230 -78 E HA 4.570 -78 E HB2 1.940 -78 E HG2 2.520 -78 E HG3 2.220 -78 E C 176.900 -78 E CA 56.250 -78 E CB 29.770 -78 E CG 36.240 -78 E N 121.370 -79 I H 8.170 -79 I HA 4.540 -79 I HB 1.620 -79 I HG12 1.000 -79 I HG13 0.680 -79 I HG2 0.710 -79 I HD1 0.170 -79 I C 175.690 -79 I CA 59.650 -79 I CB 39.490 -79 I CG1 26.490 -79 I CG2 18.490 -79 I CD1 12.750 -79 I N 123.040 -80 T H 8.800 -80 T HA 4.650 -80 T HB 4.360 -80 T HG2 0.990 -80 T CA 57.840 -80 T CB 69.200 -80 T CG2 20.920 -80 T N 112.680 -81 P HA 4.710 -81 P HB2 1.980 -81 P HB3 2.340 -81 P HG2 1.600 -81 P HG3 1.560 -81 P HD2 3.200 -81 P HD3 3.270 -81 P C 177.590 -81 P CA 62.320 -81 P CB 32.050 -81 P CG 27.080 -81 P CD 49.760 -82 D H 9.090 -82 D HA 4.510 -82 D HB2 2.810 -82 D HB3 3.050 -82 D CA 53.290 -82 D CB 41.510 -82 D N 124.220 -83 K H 8.560 -83 K HA 3.710 -83 K HB2 1.800 -83 K HB3 1.830 -83 K HG2 1.420 -83 K HD2 1.570 -83 K HD3 1.650 -83 K C 177.640 -83 K CA 59.740 -83 K CB 32.130 -83 K CG 24.710 -83 K CD 28.610 -83 K N 123.120 -84 A H 8.190 -84 A HA 4.110 -84 A HB 1.450 -84 A C 180.360 -84 A CA 54.800 -84 A CB 17.810 -84 A N 119.810 -85 F H 7.960 -85 F HA 4.060 -85 F HB2 3.130 -85 F HB3 3.390 -85 F HD1 7.340 -85 F HD2 7.340 -85 F HE1 7.760 -85 F HE2 7.760 -85 F HZ 7.550 -85 F C 178.350 -85 F CA 62.340 -85 F CB 39.330 -85 F CD1 131.890 -85 F CD2 131.890 -85 F CE1 130.750 -85 F CE2 130.750 -85 F CZ 129.430 -85 F N 118.870 -86 Q H 8.520 -86 Q HA 4.210 -86 Q HB2 1.740 -86 Q HB3 1.860 -86 Q HG2 0.960 -86 Q HG3 1.930 -86 Q HE21 6.580 -86 Q HE22 6.370 -86 Q C 180.110 -86 Q CA 59.660 -86 Q CB 28.600 -86 Q CG 33.940 -86 Q N 117.630 -86 Q NE2 110.400 -87 D H 8.100 -87 D HA 4.610 -87 D HB2 2.700 -87 D C 176.550 -87 D CA 55.990 -87 D CB 41.010 -87 D N 117.310 -88 K H 7.820 -88 K HA 4.090 -88 K HB2 1.720 -88 K HG2 1.330 -88 K HG3 1.750 -88 K HD2 1.610 -88 K HD3 1.570 -88 K HE2 2.900 -88 K C 176.780 -88 K CA 58.120 -88 K CB 32.320 -88 K CG 25.810 -88 K CD 29.810 -88 K CE 42.160 -88 K N 117.560 -89 L H 7.680 -89 L HA 5.270 -89 L HB2 1.170 -89 L HB3 1.460 -89 L HG 1.340 -89 L HD1 0.570 -89 L HD2 0.520 -89 L C 176.700 -89 L CA 53.410 -89 L CB 43.100 -89 L CG 28.960 -89 L CD1 26.380 -89 L CD2 25.640 -89 L N 120.630 -90 Y H 7.730 -90 Y HA 4.260 -90 Y HB2 3.050 -90 Y HB3 2.260 -90 Y HD1 7.230 -90 Y HD2 7.230 -90 Y HE1 6.830 -90 Y HE2 6.830 -90 Y CA 59.110 -90 Y CB 39.380 -90 Y CD1 133.280 -90 Y CD2 133.280 -90 Y CE1 119.260 -90 Y CE2 119.260 -90 Y N 117.440 -91 P HA 4.590 -91 P HB2 2.610 -91 P HB3 2.330 -91 P HG2 2.400 -91 P HD2 4.200 -91 P C 179.650 -91 P CA 66.720 -91 P CB 31.790 -91 P CG 27.410 -91 P CD 51.480 -92 F H 8.080 -92 F HA 4.700 -92 F HB2 3.340 -92 F HB3 3.270 -92 F HD1 7.240 -92 F HD2 7.240 -92 F HE1 6.850 -92 F HE2 6.850 -92 F HZ 6.850 -92 F C 176.350 -92 F CA 59.230 -92 F CB 36.950 -92 F CD1 132.450 -92 F CD2 132.450 -92 F CE1 130.440 -92 F CE2 130.440 -92 F CZ 128.830 -92 F N 113.270 -93 T H 7.090 -93 T HA 3.420 -93 T HB 3.470 -93 T HG2 0.230 -93 T C 176.470 -93 T CA 64.680 -93 T CB 67.160 -93 T CG2 23.070 -93 T N 111.170 -94 W H 6.680 -94 W HA 4.600 -94 W HB2 3.220 -94 W HB3 3.240 -94 W HD1 7.170 -94 W HE1 10.480 -94 W HE3 7.720 -94 W HZ2 7.470 -94 W C 178.240 -94 W CA 58.470 -94 W CB 29.560 -94 W CD1 127.840 -94 W CE3 123.150 -94 W CZ2 114.250 -94 W N 120.210 -94 W NE1 128.550 -95 D H 7.240 -95 D HA 4.460 -95 D HB2 2.890 -95 D HB3 2.620 -95 D C 178.370 -95 D CA 57.100 -95 D CB 39.980 -95 D N 115.770 -96 A H 7.010 -96 A HA 3.950 -96 A HB 0.770 -96 A C 176.810 -96 A CA 53.570 -96 A CB 18.200 -96 A N 119.060 -97 V H 6.970 -97 V HA 4.500 -97 V HB 2.710 -97 V HG1 0.590 -97 V HG2 1.360 -97 V C 172.710 -97 V CA 59.540 -97 V CB 30.830 -97 V CG1 22.470 -97 V CG2 19.740 -97 V N 106.260 -98 R H 7.040 -98 R HA 5.330 -98 R HB2 1.840 -98 R HB3 1.950 -98 R HG2 1.680 -98 R HG3 1.430 -98 R C 176.720 -98 R CA 54.650 -98 R CB 32.150 -98 R CG 28.530 -98 R N 121.380 -99 Y H 9.690 -99 Y HA 4.920 -99 Y HB2 2.810 -99 Y HD1 7.170 -99 Y HD2 7.170 -99 Y HE1 6.800 -99 Y HE2 6.800 -99 Y CA 58.320 -99 Y CB 42.220 -99 Y CD1 133.400 -99 Y CD2 133.400 -99 Y CE1 118.250 -99 Y CE2 118.250 -99 Y N 126.880 -100 N HA 4.230 -100 N HB2 2.310 -100 N HB3 3.080 -100 N HD21 7.380 -100 N HD22 6.760 -100 N C 175.360 -100 N CA 53.670 -100 N CB 37.170 -100 N ND2 111.200 -101 G H 8.630 -101 G HA2 4.220 -101 G HA3 3.600 -101 G C 174.050 -101 G CA 45.500 -101 G N 102.550 -102 K H 7.770 -102 K HA 4.640 -102 K HB2 1.680 -102 K HB3 1.920 -102 K HG2 1.440 -102 K HD2 1.670 -102 K HE2 3.040 -102 K C 175.290 -102 K CA 54.530 -102 K CB 35.170 -102 K CG 24.730 -102 K CD 29.050 -102 K CE 42.340 -102 K N 121.590 -103 L H 8.990 -103 L HA 5.030 -103 L HB2 2.230 -103 L HG 1.720 -103 L HD1 0.540 -103 L HD2 1.010 -103 L C 178.500 -103 L CA 55.100 -103 L CB 42.790 -103 L CG 26.680 -103 L CD1 25.100 -103 L CD2 24.580 -103 L N 123.890 -104 I H 8.830 -104 I HA 4.890 -104 I HB 2.560 -104 I HG12 1.210 -104 I HG13 1.450 -104 I HG2 0.920 -104 I HD1 0.880 -104 I C 175.560 -104 I CA 59.470 -104 I CB 39.480 -104 I CG1 27.870 -104 I CG2 20.680 -104 I CD1 14.980 -104 I N 112.840 -105 A H 7.670 -105 A HA 4.600 -105 A HB 1.450 -105 A C 173.700 -105 A CA 52.040 -105 A CB 22.360 -105 A N 117.400 -106 Y H 8.990 -106 Y HA 4.820 -106 Y HB2 2.740 -106 Y HD1 7.140 -106 Y HD2 7.140 -106 Y HE1 6.610 -106 Y HE2 6.610 -106 Y CA 55.960 -106 Y CB 40.280 -106 Y CD1 133.220 -106 Y CD2 133.220 -106 Y CE1 118.610 -106 Y CE2 118.610 -106 Y N 114.110 -107 P HA 4.070 -107 P HB2 1.140 -107 P HB3 1.560 -107 P HG2 0.820 -107 P HG3 0.980 -107 P HD2 2.490 -107 P HD3 3.540 -107 P C 174.600 -107 P CA 62.300 -107 P CB 33.160 -107 P CG 26.090 -107 P CD 50.890 -108 I H 8.550 -108 I HA 4.360 -108 I HB 1.980 -108 I HG12 1.300 -108 I HG13 1.840 -108 I HG2 0.900 -108 I HD1 0.670 -108 I C 176.560 -108 I CA 60.790 -108 I CB 38.020 -108 I CG1 26.200 -108 I CG2 16.790 -108 I CD1 10.210 -108 I N 115.750 -109 A H 7.880 -109 A HA 5.210 -109 A HB 1.550 -109 A C 174.750 -109 A CA 50.600 -109 A CB 23.530 -109 A N 118.800 -110 V H 8.720 -110 V HA 4.490 -110 V HB 1.600 -110 V HG1 0.760 -110 V HG2 0.510 -110 V C 173.820 -110 V CA 61.730 -110 V CB 34.650 -110 V CG1 21.430 -110 V CG2 21.040 -110 V N 121.000 -111 E H 9.540 -111 E HA 4.490 -111 E HB2 2.100 -111 E HG2 2.340 -111 E HG3 2.300 -111 E C 173.740 -111 E CA 54.890 -111 E CB 33.650 -111 E CG 35.440 -111 E N 123.920 -112 A H 6.430 -112 A HA 5.040 -112 A HB 1.370 -112 A C 176.440 -112 A CA 50.780 -112 A CB 22.510 -112 A N 118.050 -113 L H 8.460 -113 L HA 3.900 -113 L HG 1.870 -113 L HD1 0.730 -113 L HD2 0.880 -113 L C 173.560 -113 L CA 55.090 -113 L CB 44.040 -113 L CG 25.780 -113 L CD1 27.070 -113 L CD2 23.910 -113 L N 123.330 -114 S H 7.460 -114 S HA 4.820 -114 S HB2 4.170 -114 S HB3 3.720 -114 S C 171.970 -114 S CA 57.000 -114 S CB 67.550 -114 S N 108.330 -115 L H 7.280 -115 L HA 4.500 -115 L HG 1.290 -115 L HD1 0.700 -115 L HD2 0.590 -115 L C 174.180 -115 L CA 54.280 -115 L CB 44.240 -115 L CG 27.350 -115 L CD1 22.970 -115 L CD2 24.870 -115 L N 122.370 -116 I H 8.650 -116 I HA 5.160 -116 I HB 1.070 -116 I HG12 1.540 -116 I HG13 0.860 -116 I HG2 0.500 -116 I HD1 0.470 -116 I C 174.570 -116 I CA 59.980 -116 I CB 38.570 -116 I CG1 27.430 -116 I CG2 18.050 -116 I CD1 14.050 -116 I N 129.920 -117 Y H 9.070 -117 Y HA 6.110 -117 Y HB2 2.620 -117 Y C 172.930 -117 Y CA 54.400 -117 Y CB 42.670 -117 Y N 122.240 -118 N H 9.300 -118 N HA 4.560 -118 N HB2 2.980 -118 N C 175.720 -118 N CA 51.990 -118 N CB 37.860 -118 N N 121.520 -119 K H 8.810 -119 K HA 4.060 -119 K HB2 1.800 -119 K HB3 1.410 -119 K HG2 1.270 -119 K HG3 0.940 -119 K HD2 1.320 -119 K HD3 1.360 -119 K C 177.650 -119 K CA 58.670 -119 K CB 33.090 -119 K CG 26.150 -119 K CD 29.710 -119 K N 125.820 -120 D H 8.160 -120 D HA 4.540 -120 D HB2 2.720 -120 D C 177.660 -120 D CA 56.240 -120 D CB 40.480 -120 D N 115.930 -121 L H 7.110 -121 L HA 4.350 -121 L HB2 1.330 -121 L HB3 1.630 -121 L HG 1.530 -121 L HD1 0.680 -121 L HD2 0.790 -121 L C 176.760 -121 L CA 55.250 -121 L CB 44.550 -121 L CG 26.720 -121 L CD1 25.000 -121 L CD2 23.030 -121 L N 118.120 -122 L H 8.340 -122 L HA 4.730 -122 L HB2 1.920 -122 L HB3 1.230 -122 L HG 1.340 -122 L HD1 0.940 -122 L HD2 0.960 -122 L CA 51.610 -122 L CB 44.520 -122 L CG 26.760 -122 L CD1 25.840 -122 L CD2 27.120 -122 L N 120.230 -123 P HA 4.430 -123 P HB2 1.870 -123 P HB3 2.410 -123 P HG2 2.010 -123 P HG3 2.050 -123 P HD2 3.750 -123 P HD3 3.370 -123 P C 177.260 -123 P CA 64.610 -123 P CB 32.090 -123 P CG 27.200 -123 P CD 49.500 -124 N H 7.540 -124 N HA 5.130 -124 N HB2 2.520 -124 N HB3 2.520 -124 N HD21 7.560 -124 N HD22 6.840 -124 N CA 49.470 -124 N CB 39.980 -124 N N 113.220 -124 N ND2 114.090 -125 P HA 3.980 -125 P HB2 0.800 -125 P HB3 1.310 -125 P HG2 1.500 -125 P HG3 0.850 -125 P HD2 2.950 -125 P HD3 3.580 -125 P CA 60.680 -125 P CB 29.930 -125 P CG 25.950 -125 P CD 50.050 -126 P HA 4.300 -126 P HB2 1.910 -126 P HG2 1.660 -126 P HG3 1.480 -126 P HD2 3.310 -126 P HD3 3.390 -126 P C 176.080 -126 P CA 62.210 -126 P CB 31.580 -126 P CG 27.100 -126 P CD 50.610 -127 K H 8.150 -127 K HA 4.140 -127 K HB2 1.860 -127 K HB3 1.800 -127 K HG2 1.450 -127 K HG3 1.500 -127 K HD2 1.590 -127 K HE2 2.940 -127 K C 177.400 -127 K CA 56.460 -127 K CB 33.640 -127 K CG 25.190 -127 K CD 28.470 -127 K CE 42.100 -127 K N 118.770 -128 T H 7.860 -128 T HA 5.120 -128 T HB 4.820 -128 T HG2 1.040 -128 T C 174.560 -128 T CA 59.850 -128 T CB 71.730 -128 T CG2 21.420 -128 T N 108.920 -129 W H 10.170 -129 W HA 4.060 -129 W HB2 2.890 -129 W HD1 6.710 -129 W HE1 9.200 -129 W HZ2 6.760 -129 W HZ3 6.780 -129 W HH2 6.630 -129 W C 179.850 -129 W CA 60.930 -129 W CB 28.790 -129 W CD1 127.410 -129 W CZ2 112.580 -129 W CZ3 120.780 -129 W CH2 123.880 -129 W N 124.310 -129 W NE1 126.050 -130 E H 10.590 -130 E HA 4.150 -130 E HB2 2.100 -130 E HG2 2.150 -130 E HG3 2.750 -130 E C 178.590 -130 E CA 61.800 -130 E CB 28.440 -130 E CG 38.480 -130 E N 118.440 -131 E H 7.590 -131 E HA 4.400 -131 E HB2 2.390 -131 E HB3 1.910 -131 E HG2 1.980 -131 E HG3 2.600 -131 E C 176.990 -131 E CA 57.040 -131 E CB 31.620 -131 E CG 36.980 -131 E N 117.010 -132 I H 8.200 -132 I HA 3.750 -132 I HB 2.600 -132 I HG12 1.020 -132 I HG13 1.980 -132 I HG2 0.830 -132 I HD1 0.590 -132 I CA 67.030 -132 I CB 34.420 -132 I CG1 30.700 -132 I CG2 16.920 -132 I CD1 12.780 -132 I N 121.860 -133 P HA 2.900 -133 P HB2 1.800 -133 P HB3 2.230 -133 P HG2 2.230 -133 P HG3 1.560 -133 P HD2 3.690 -133 P HD3 3.980 -133 P C 177.640 -133 P CA 67.080 -133 P CB 30.780 -133 P CG 28.320 -133 P CD 48.980 -134 A H 7.870 -134 A HA 4.060 -134 A HB 1.470 -134 A C 181.230 -134 A CA 55.180 -134 A CB 18.190 -134 A N 118.530 -135 L H 7.590 -135 L HA 4.230 -135 L HB2 1.580 -135 L HB3 1.840 -135 L HG 1.720 -135 L HD1 0.900 -135 L HD2 0.910 -135 L C 179.170 -135 L CA 57.290 -135 L CB 42.450 -135 L CG 26.920 -135 L CD1 24.320 -135 L CD2 24.380 -135 L N 120.330 -136 D H 8.840 -136 D HA 4.380 -136 D HB2 2.590 -136 D C 177.360 -136 D CA 58.950 -136 D CB 41.960 -136 D N 118.890 -137 K H 8.040 -137 K HA 4.080 -137 K HB2 2.020 -137 K HG2 1.600 -137 K HG3 1.800 -137 K HD2 1.790 -137 K HE2 2.970 -137 K HE3 3.070 -137 K C 179.820 -137 K CA 60.310 -137 K CB 32.490 -137 K CG 25.540 -137 K CD 29.610 -137 K CE 42.240 -137 K N 117.690 -138 E H 7.480 -138 E HA 4.130 -138 E HB2 2.200 -138 E HB3 2.250 -138 E HG2 2.260 -138 E HG3 2.420 -138 E C 179.710 -138 E CA 59.230 -138 E CB 29.720 -138 E CG 36.100 -138 E N 118.990 -139 L H 8.410 -139 L HA 4.000 -139 L HB2 1.720 -139 L HB3 1.110 -139 L HG 1.770 -139 L HD1 0.800 -139 L HD2 0.860 -139 L C 180.620 -139 L CA 57.910 -139 L CB 40.790 -139 L CG 27.990 -139 L CD1 26.200 -139 L CD2 23.280 -139 L N 121.660 -140 K H 9.280 -140 K HA 4.540 -140 K HB2 1.710 -140 K HB3 2.160 -140 K HG2 1.670 -140 K HG3 1.740 -140 K HD2 1.680 -140 K HD3 1.830 -140 K HE2 3.170 -140 K C 181.540 -140 K CA 58.770 -140 K CB 32.280 -140 K CG 25.810 -140 K CD 28.620 -140 K CE 42.720 -140 K N 124.580 -141 A H 7.250 -141 A HA 4.330 -141 A HB 1.590 -141 A C 178.570 -141 A CA 54.320 -141 A CB 18.040 -141 A N 122.410 -142 K H 7.630 -142 K HA 4.620 -142 K HB2 1.840 -142 K HB3 2.130 -142 K HG2 1.510 -142 K HD2 1.720 -142 K HD3 1.660 -142 K C 176.700 -142 K CA 54.880 -142 K CB 32.730 -142 K CG 24.820 -142 K CD 29.470 -142 K N 116.100 -143 G H 7.870 -143 G HA2 4.170 -143 G HA3 3.870 -143 G C 174.330 -143 G CA 46.070 -143 G N 108.030 -144 K H 7.860 -144 K HA 4.980 -144 K HB2 1.680 -144 K HG2 1.320 -144 K HD2 1.760 -144 K HD3 1.600 -144 K HE2 3.030 -144 K HE3 2.940 -144 K C 173.750 -144 K CA 53.150 -144 K CB 35.680 -144 K CG 24.880 -144 K CD 28.330 -144 K CE 42.760 -144 K N 120.150 -145 S H 7.550 -145 S HA 4.980 -145 S HB2 3.990 -145 S HB3 4.150 -145 S C 174.620 -145 S CA 56.450 -145 S CB 66.580 -145 S N 109.720 -146 A H 9.550 -146 A HA 4.240 -146 A HB 1.320 -146 A C 175.880 -146 A CA 55.650 -146 A CB 18.260 -146 A N 123.110 -147 L H 8.710 -147 L HA 5.070 -147 L HB2 1.120 -147 L HB3 1.650 -147 L HG 1.590 -147 L HD1 0.700 -147 L HD2 0.960 -147 L C 175.100 -147 L CA 54.240 -147 L CB 46.020 -147 L CG 28.140 -147 L CD1 22.770 -147 L CD2 27.860 -147 L N 117.150 -148 M H 8.200 -148 M HA 4.960 -148 M HB2 1.920 -148 M HB3 2.130 -148 M HG2 2.690 -148 M HE 2.020 -148 M C 174.230 -148 M CA 55.690 -148 M CB 38.210 -148 M CG 32.340 -148 M CE 17.540 -148 M N 122.060 -149 F H 8.610 -149 F HA 4.840 -149 F HD1 7.130 -149 F HD2 7.130 -149 F HE1 7.280 -149 F HE2 7.280 -149 F HZ 7.040 -149 F C 171.570 -149 F CA 55.600 -149 F CD1 132.810 -149 F CD2 132.810 -149 F CE1 131.450 -149 F CE2 131.450 -149 F CZ 128.640 -149 F N 120.500 -150 N H 8.720 -150 N HA 3.760 -150 N HB2 1.840 -150 N HB3 2.190 -150 N C 172.620 -150 N CA 53.310 -150 N CB 37.330 -150 N N 116.470 -151 L H 7.310 -151 L HA 4.050 -151 L HB2 1.290 -151 L HB3 1.570 -151 L HG 1.470 -151 L HD1 0.770 -151 L HD2 0.120 -151 L C 178.130 -151 L CA 54.260 -151 L CB 42.250 -151 L CG 26.420 -151 L CD1 26.500 -151 L CD2 23.760 -151 L N 123.160 -152 Q H 7.970 -152 Q HA 4.090 -152 Q HB2 2.490 -152 Q HB3 2.130 -152 Q HG2 2.510 -152 Q HE21 6.990 -152 Q HE22 6.860 -152 Q C 176.130 -152 Q CA 55.470 -152 Q CB 28.710 -152 Q CG 33.170 -152 Q N 113.440 -152 Q NE2 114.100 -153 E H 6.440 -153 E HA 5.230 -153 E HB2 2.020 -153 E HB3 2.330 -153 E HG2 2.330 -153 E HG3 2.430 -153 E CA 51.220 -153 E CB 33.440 -153 E CG 36.100 -153 E N 114.050 -154 P HA 4.960 -154 P HB2 2.260 -154 P HB3 2.310 -154 P HG2 2.520 -154 P HG3 2.600 -154 P C 176.780 -154 P CA 63.440 -154 P CB 32.480 -154 P CG 28.020 -154 P CD 51.230 -155 Y H 7.950 -155 Y HA 4.480 -155 Y HB2 2.600 -155 Y HB3 3.460 -155 Y C 175.750 -155 Y CA 62.540 -155 Y CB 40.420 -155 Y N 118.140 -156 F H 8.050 -156 F HA 4.480 -156 F HB2 3.590 -156 F HB3 3.990 -156 F HD1 7.640 -156 F HD2 7.640 -156 F C 176.050 -156 F CA 60.530 -156 F CB 41.860 -156 F CD1 132.580 -156 F CD2 132.580 -156 F N 112.270 -157 T H 7.580 -157 T HA 4.440 -157 T HB 4.270 -157 T HG2 1.430 -157 T C 175.970 -157 T CA 62.800 -157 T CB 69.280 -157 T CG2 24.410 -157 T N 106.070 -158 W H 8.390 -158 W HA 4.480 -158 W HB2 3.730 -158 W HB3 2.830 -158 W HD1 5.980 -158 W HE1 9.600 -158 W HE3 7.290 -158 W HZ2 6.990 -158 W HZ3 6.720 -158 W HH2 6.780 -158 W CA 60.660 -158 W CB 28.740 -158 W CD1 128.340 -158 W CE3 118.800 -158 W CZ2 114.250 -158 W CZ3 120.420 -158 W CH2 122.050 -158 W N 124.580 -158 W NE1 130.990 -159 P HA 3.870 -159 P HB2 1.680 -159 P HB3 1.720 -159 P HD2 3.650 -159 P C 178.080 -159 P CA 65.720 -159 P CB 30.430 -159 P CD 49.590 -160 L H 6.400 -160 L HA 3.720 -160 L HB2 0.500 -160 L HB3 1.080 -160 L HG 0.540 -160 L HD1 -1.020 -160 L HD2 -0.270 -160 L C 176.700 -160 L CA 55.840 -160 L CB 42.650 -160 L CG 26.220 -160 L CD1 19.670 -160 L CD2 25.430 -160 L N 111.730 -161 I H 6.980 -161 I HA 2.940 -161 I HB 1.190 -161 I HG12 0.580 -161 I HG13 1.530 -161 I HG2 0.540 -161 I HD1 0.790 -161 I C 175.520 -161 I CA 65.740 -161 I CB 37.860 -161 I CG1 29.000 -161 I CG2 16.810 -161 I CD1 13.640 -161 I N 119.670 -162 A H 8.010 -162 A HA 3.460 -162 A HB 0.340 -162 A C 179.530 -162 A CA 52.250 -162 A CB 18.630 -162 A N 115.350 -163 A H 6.630 -163 A HA 4.020 -163 A HB 1.580 -163 A C 178.290 -163 A CA 56.320 -163 A CB 20.130 -163 A N 121.040 -164 D H 9.620 -164 D HA 4.970 -164 D HB2 2.140 -164 D HB3 2.840 -164 D C 176.520 -164 D CA 53.260 -164 D CB 42.570 -164 D N 115.260 -165 G H 7.500 -165 G HA2 4.540 -165 G HA3 3.790 -165 G C 175.740 -165 G CA 45.670 -165 G N 103.970 -166 G H 7.420 -166 G HA2 4.630 -166 G HA3 3.120 -166 G C 172.190 -166 G CA 45.300 -166 G N 108.380 -167 Y H 8.270 -167 Y HA 5.420 -167 Y HB2 2.980 -167 Y HB3 3.340 -167 Y HE1 6.700 -167 Y HE2 6.700 -167 Y C 173.420 -167 Y CA 57.500 -167 Y CB 39.320 -167 Y CE1 117.870 -167 Y CE2 117.870 -167 Y N 115.700 -168 A H 10.650 -168 A HA 4.200 -168 A HB 0.480 -168 A C 173.090 -168 A CA 53.260 -168 A CB 16.910 -168 A N 124.910 -169 F H 6.290 -169 F HA 5.530 -169 F HB2 2.440 -169 F HB3 3.140 -169 F HD1 7.000 -169 F HD2 7.000 -169 F HE1 6.990 -169 F HE2 6.990 -169 F HZ 6.870 -169 F C 176.660 -169 F CA 55.450 -169 F CB 43.150 -169 F CD1 132.640 -169 F CD2 132.640 -169 F CE1 130.590 -169 F CE2 130.590 -169 F CZ 128.910 -169 F N 107.960 -170 K H 8.880 -170 K HA 3.990 -170 K HB2 1.770 -170 K HB3 2.080 -170 K HG2 1.180 -170 K HG3 1.440 -170 K HD2 1.510 -170 K HD3 1.430 -170 K HE2 2.690 -170 K C 174.650 -170 K CA 56.900 -170 K CB 32.860 -170 K CG 24.000 -170 K CD 27.690 -170 K CE 41.510 -170 K N 125.990 -171 Y H 8.640 -171 Y HA 4.810 -171 Y HB2 2.700 -171 Y HB3 2.930 -171 Y HD1 6.000 -171 Y HD2 6.000 -171 Y HE1 6.410 -171 Y HE2 6.410 -171 Y C 174.900 -171 Y CA 56.190 -171 Y CB 40.150 -171 Y CD1 133.000 -171 Y CD2 133.000 -171 Y CE1 117.330 -171 Y CE2 117.330 -171 Y N 130.320 -172 E H 8.230 -172 E HA 4.220 -172 E HB2 1.810 -172 E HG2 2.080 -172 E CA 55.650 -172 E CB 32.900 -172 E CG 36.150 -172 E N 127.100 -173 N HA 4.190 -173 N HB2 2.620 -173 N HB3 2.910 -173 N HD21 7.590 -173 N HD22 6.850 -173 N C 175.470 -173 N CA 53.920 -173 N CB 37.300 -173 N ND2 113.490 -174 G H 7.520 -174 G HA2 3.860 -174 G HA3 3.500 -174 G C 173.220 -174 G CA 45.640 -174 G N 102.320 -175 K H 7.070 -175 K HA 4.630 -175 K HB2 1.660 -175 K HB3 1.740 -175 K HG2 1.240 -175 K HD2 1.600 -175 K HE2 2.940 -175 K C 174.700 -175 K CA 54.420 -175 K CB 35.850 -175 K CG 23.770 -175 K CD 29.200 -175 K CE 42.150 -175 K N 118.690 -176 Y H 8.760 -176 Y HA 5.290 -176 Y HB2 2.580 -176 Y HB3 2.830 -176 Y HD1 7.300 -176 Y HD2 7.300 -176 Y HE1 7.080 -176 Y HE2 7.080 -176 Y C 176.300 -176 Y CA 58.750 -176 Y CB 40.170 -176 Y CD1 133.920 -176 Y CD2 133.920 -176 Y CE1 118.150 -176 Y CE2 118.150 -176 Y N 120.270 -177 D H 8.980 -177 D HA 4.860 -177 D HB2 2.680 -177 D HB3 3.200 -177 D C 177.520 -177 D CA 52.680 -177 D CB 41.440 -177 D N 124.090 -178 I H 7.760 -178 I HA 4.220 -178 I HB 2.020 -178 I HG12 1.330 -178 I HG13 1.270 -178 I HG2 0.690 -178 I HD1 0.890 -178 I C 175.820 -178 I CA 63.590 -178 I CB 37.200 -178 I CG1 25.900 -178 I CG2 18.310 -178 I CD1 14.280 -178 I N 117.240 -179 K H 8.300 -179 K HA 4.610 -179 K HB2 2.060 -179 K HG2 1.460 -179 K HG3 1.580 -179 K HD2 1.750 -179 K C 176.490 -179 K CA 54.480 -179 K CB 32.400 -179 K CG 24.800 -179 K CD 28.500 -179 K N 116.340 -180 D H 7.760 -180 D HA 4.890 -180 D HB2 2.350 -180 D HB3 3.200 -180 D C 173.010 -180 D CA 53.100 -180 D CB 41.090 -180 D N 123.540 -181 V H 7.500 -181 V HA 4.970 -181 V HB 1.710 -181 V HG1 0.830 -181 V HG2 0.710 -181 V C 176.840 -181 V CA 59.160 -181 V CB 35.170 -181 V CG1 21.730 -181 V CG2 22.930 -181 V N 123.350 -182 G H 7.050 -182 G HA2 3.960 -182 G HA3 1.500 -182 G C 174.090 -182 G CA 46.340 -182 G N 121.330 -183 V H 6.710 -183 V HA 4.060 -183 V HB 2.060 -183 V HG1 0.880 -183 V HG2 0.850 -183 V C 173.240 -183 V CA 63.280 -183 V CB 32.920 -183 V CG1 22.710 -183 V CG2 22.770 -183 V N 114.340 -184 D H 7.840 -184 D HA 4.780 -184 D HB2 2.390 -184 D HB3 2.350 -184 D C 176.240 -184 D CA 51.380 -184 D CB 39.990 -184 D N 115.000 -185 N H 6.870 -185 N HA 4.590 -185 N HB2 2.820 -185 N HB3 3.110 -185 N HD21 7.360 -185 N HD22 6.430 -185 N C 174.800 -185 N CA 51.430 -185 N CB 39.300 -185 N N 116.530 -185 N ND2 109.640 -186 A H 8.520 -186 A HA 3.940 -186 A HB 1.440 -186 A C 180.480 -186 A CA 55.450 -186 A CB 18.500 -186 A N 120.780 -187 G H 8.380 -187 G HA2 3.990 -187 G HA3 3.410 -187 G C 175.940 -187 G CA 47.260 -187 G N 109.790 -188 A H 8.060 -188 A HA 4.720 -188 A HB 1.240 -188 A C 180.800 -188 A CA 53.790 -188 A CB 18.610 -188 A N 128.040 -189 K H 7.990 -189 K HA 3.680 -189 K HB2 1.810 -189 K HG2 1.220 -189 K HG3 1.470 -189 K HD2 1.490 -189 K HD3 1.720 -189 K HE2 2.860 -189 K C 180.290 -189 K CA 59.610 -189 K CB 32.340 -189 K CG 26.880 -189 K CD 29.740 -189 K CE 42.320 -189 K N 115.530 -190 A H 8.220 -190 A HA 4.230 -190 A HB 1.770 -190 A C 181.320 -190 A CA 55.670 -190 A CB 18.170 -190 A N 124.990 -191 G H 8.240 -191 G HA2 3.580 -191 G HA3 3.140 -191 G C 175.030 -191 G CA 47.870 -191 G N 108.000 -192 L H 8.690 -192 L HA 4.140 -192 L HB2 1.980 -192 L HB3 1.270 -192 L HD1 1.100 -192 L HD2 0.870 -192 L C 178.360 -192 L CA 57.170 -192 L CB 40.590 -192 L CG 26.930 -192 L CD1 24.550 -192 L CD2 25.560 -192 L N 121.540 -193 T H 8.530 -193 T HA 3.790 -193 T HB 4.420 -193 T HG2 1.290 -193 T C 175.180 -193 T CA 68.010 -193 T CB 68.590 -193 T CG2 21.090 -193 T N 116.770 -194 F H 7.660 -194 F HA 4.210 -194 F HB2 2.720 -194 F HB3 3.150 -194 F HD1 7.130 -194 F HD2 7.130 -194 F HE1 7.510 -194 F HE2 7.510 -194 F HZ 7.460 -194 F C 177.470 -194 F CA 62.280 -194 F CB 39.440 -194 F CD1 132.640 -194 F CD2 132.640 -194 F CE1 131.090 -194 F CE2 131.090 -194 F CZ 129.360 -194 F N 122.340 -195 L H 7.740 -195 L HA 3.770 -195 L HB2 1.490 -195 L HB3 2.070 -195 L HG 1.540 -195 L HD1 0.910 -195 L HD2 0.870 -195 L C 178.030 -195 L CA 58.650 -195 L CB 41.700 -195 L CG 27.240 -195 L CD1 24.000 -195 L CD2 25.440 -195 L N 119.920 -196 V H 8.610 -196 V HA 3.470 -196 V HB 2.210 -196 V HG1 0.970 -196 V HG2 0.870 -196 V C 178.410 -196 V CA 67.230 -196 V CB 31.110 -196 V CG1 21.870 -196 V CG2 23.650 -196 V N 117.880 -197 D H 8.590 -197 D HA 4.490 -197 D HB2 2.440 -197 D HB3 2.730 -197 D C 179.220 -197 D CA 57.880 -197 D CB 39.900 -197 D N 123.300 -198 L H 7.870 -198 L HA 4.160 -198 L HB2 2.520 -198 L HB3 1.220 -198 L HG 1.680 -198 L HD1 1.030 -198 L HD2 0.830 -198 L C 179.060 -198 L CA 58.440 -198 L CB 42.590 -198 L CG 26.020 -198 L CD1 25.870 -198 L CD2 23.640 -198 L N 120.490 -199 I H 7.420 -199 I HA 4.280 -199 I HB 2.150 -199 I HG12 0.710 -199 I HG13 1.680 -199 I HG2 1.030 -199 I HD1 0.780 -199 I C 181.020 -199 I CA 63.250 -199 I CB 38.660 -199 I CG1 29.040 -199 I CG2 17.840 -199 I CD1 14.680 -199 I N 120.190 -200 K H 9.400 -200 K HA 4.030 -200 K HB2 1.910 -200 K HG2 1.450 -200 K HG3 1.680 -200 K HD2 1.700 -200 K HD3 1.740 -200 K HE2 2.960 -200 K C 178.810 -200 K CA 59.870 -200 K CB 32.610 -200 K CG 25.330 -200 K CD 29.350 -200 K CE 41.960 -200 K N 124.950 -201 N H 8.040 -201 N HA 4.660 -201 N HB2 2.810 -201 N HB3 2.870 -201 N HD21 7.860 -201 N HD22 7.010 -201 N C 173.240 -201 N CA 53.350 -201 N CB 38.690 -201 N N 114.260 -201 N ND2 115.320 -202 K H 7.930 -202 K HA 3.910 -202 K HB2 1.970 -202 K HG2 1.320 -202 K HD2 1.700 -202 K HD3 1.640 -202 K HE2 3.010 -202 K C 175.710 -202 K CA 57.440 -202 K CB 27.690 -202 K CG 24.960 -202 K CD 28.890 -202 K CE 42.330 -202 K N 111.660 -203 H H 8.360 -203 H HA 4.790 -203 H HB2 3.090 -203 H HE1 7.710 -203 H C 175.590 -203 H CA 57.070 -203 H CB 28.680 -203 H CE1 139.420 -203 H N 116.400 -204 M H 7.480 -204 M HA 4.670 -204 M HB2 1.640 -204 M HB3 2.020 -204 M HG2 2.490 -204 M HG3 2.800 -204 M HE 2.050 -204 M C 173.130 -204 M CA 54.480 -204 M CB 37.860 -204 M CG 32.070 -204 M CE 17.030 -204 M N 114.310 -205 N H 8.730 -205 N HA 4.930 -205 N HB2 2.680 -205 N HB3 2.870 -205 N HD21 7.610 -205 N HD22 6.910 -205 N C 176.090 -205 N CA 51.860 -205 N CB 40.360 -205 N N 118.880 -205 N ND2 113.360 -206 A H 9.090 -206 A HA 3.810 -206 A HB 1.350 -206 A C 176.380 -206 A CA 54.620 -206 A CB 18.590 -206 A N 125.380 -207 D H 8.170 -207 D HA 4.430 -207 D HB2 2.680 -207 D HB3 2.580 -207 D C 176.520 -207 D CA 53.600 -207 D CB 40.020 -207 D N 113.040 -208 T H 7.360 -208 T HA 3.520 -208 T HB 4.050 -208 T HG2 1.210 -208 T C 173.300 -208 T CA 66.750 -208 T CB 69.010 -208 T CG2 23.760 -208 T N 116.940 -209 D H 6.980 -209 D HA 5.280 -209 D HB2 2.560 -209 D HB3 3.240 -209 D C 175.810 -209 D CA 51.640 -209 D CB 42.210 -209 D N 131.440 -210 Y H 7.880 -210 Y HA 3.500 -210 Y HB2 3.030 -210 Y HB3 2.900 -210 Y HD1 6.880 -210 Y HD2 6.880 -210 Y HE1 7.300 -210 Y HE2 7.300 -210 Y C 178.400 -210 Y CA 63.350 -210 Y CB 39.340 -210 Y CD1 133.860 -210 Y CD2 133.860 -210 Y CE1 117.960 -210 Y CE2 117.960 -210 Y N 117.670 -211 S H 8.230 -211 S HA 4.370 -211 S HB2 4.040 -211 S C 177.530 -211 S CA 61.800 -211 S CB 62.940 -211 S N 115.130 -212 I H 9.030 -212 I HA 3.760 -212 I HB 1.630 -212 I HG12 1.110 -212 I HG13 1.930 -212 I HG2 0.990 -212 I HD1 0.890 -212 I C 178.980 -212 I CA 64.940 -212 I CB 39.100 -212 I CG1 29.720 -212 I CG2 17.610 -212 I CD1 13.450 -212 I N 124.780 -213 A H 7.640 -213 A HA 3.950 -213 A HB 1.130 -213 A C 177.740 -213 A CA 55.390 -213 A CB 17.410 -213 A N 121.080 -214 E H 7.880 -214 E HA 4.050 -214 E HB2 1.620 -214 E HB3 2.030 -214 E HG2 2.080 -214 E C 178.000 -214 E CA 58.910 -214 E CB 30.270 -214 E CG 36.430 -214 E N 117.610 -215 A H 7.970 -215 A HA 4.090 -215 A HB 1.430 -215 A CA 54.670 -215 A CB 18.110 -215 A N 119.910 -216 A H 7.770 -216 A HA 4.070 -216 A HB 1.520 -216 A C 180.660 -216 A CA 54.920 -216 A CB 20.200 -216 A N 117.860 -217 F H 8.360 -217 F HA 4.020 -217 F HB2 2.770 -217 F HB3 3.030 -217 F C 179.050 -217 F CA 62.920 -217 F CB 38.350 -217 F N 119.710 -218 N H 8.560 -218 N HA 4.440 -218 N HB2 2.880 -218 N HB3 2.920 -218 N CA 55.400 -218 N CB 36.250 -218 N N 120.400 -219 K H 7.710 -219 K HA 4.340 -219 K HB2 1.770 -219 K HB3 2.010 -219 K HG2 1.490 -219 K HG3 1.640 -219 K HD2 1.630 -219 K HE2 2.920 -219 K C 177.710 -219 K CA 56.000 -219 K CB 33.290 -219 K CG 25.560 -219 K CD 29.240 -219 K CE 41.950 -219 K N 117.190 -220 G H 7.730 -220 G HA2 4.220 -220 G HA3 3.870 -220 G C 175.220 -220 G CA 46.050 -220 G N 109.060 -221 E H 8.370 -221 E HA 4.210 -221 E HB2 2.170 -221 E HB3 1.910 -221 E HG2 2.190 -221 E C 175.770 -221 E CA 57.310 -221 E CB 30.750 -221 E CG 36.440 -221 E N 116.580 -222 T H 6.850 -222 T HA 5.260 -222 T HB 3.700 -222 T HG2 1.150 -222 T C 172.650 -222 T CA 57.890 -222 T CB 70.570 -222 T CG2 19.500 -222 T N 110.900 -223 A H 8.670 -223 A HA 4.260 -223 A HB 1.730 -223 A C 176.420 -223 A CA 54.610 -223 A CB 20.830 -223 A N 127.860 -224 M H 8.060 -224 M HA 5.820 -224 M HB2 1.920 -224 M HB3 2.560 -224 M HG2 2.570 -224 M HE 1.840 -224 M C 173.950 -224 M CA 54.470 -224 M CB 40.600 -224 M CG 33.160 -224 M CE 17.150 -224 M N 114.610 -225 T H 9.140 -225 T HA 4.890 -225 T HB 4.000 -225 T HG2 0.190 -225 T C 171.420 -225 T CA 59.370 -225 T CB 70.980 -225 T CG2 17.600 -225 T N 113.540 -226 I H 7.160 -226 I HA 4.950 -226 I HB 1.400 -226 I HG12 0.600 -226 I HG13 1.120 -226 I HG2 0.890 -226 I HD1 0.070 -226 I C 174.700 -226 I CA 60.230 -226 I CB 40.870 -226 I CG1 27.980 -226 I CG2 18.480 -226 I CD1 12.110 -226 I N 122.860 -227 N H 8.420 -227 N HA 5.160 -227 N HB2 2.510 -227 N C 175.570 -227 N CA 52.280 -227 N CB 42.980 -227 N N 122.270 -228 G H 8.290 -228 G HA2 1.520 -228 G CA 42.320 -228 G N 111.180 -229 P HA 1.230 -229 P HB2 1.210 -229 P HB3 0.610 -229 P HG2 1.600 -229 P HG3 1.980 -229 P HD2 2.930 -229 P HD3 3.270 -229 P C 176.370 -229 P CA 62.580 -229 P CB 30.080 -229 P CG 27.680 -229 P CD 48.440 -230 W H 5.990 -230 W HA 4.340 -230 W HB2 3.320 -230 W HB3 3.210 -230 W HD1 7.170 -230 W HE1 10.670 -230 W HE3 7.650 -230 W HZ2 7.830 -230 W HZ3 6.950 -230 W HH2 7.450 -230 W C 176.370 -230 W CA 58.970 -230 W CB 26.610 -230 W CD1 129.520 -230 W CE3 120.890 -230 W CZ2 114.650 -230 W CZ3 122.680 -230 W CH2 124.480 -230 W N 112.290 -230 W NE1 134.640 -231 A H 7.000 -231 A HA 4.780 -231 A HB 1.360 -231 A C 179.330 -231 A CA 51.970 -231 A CB 19.270 -231 A N 125.680 -232 W H 7.160 -232 W HA 4.250 -232 W HB2 3.460 -232 W HB3 3.250 -232 W HD1 6.300 -232 W HE1 10.500 -232 W HE3 7.550 -232 W HZ2 6.980 -232 W HZ3 6.920 -232 W HH2 6.700 -232 W C 177.770 -232 W CA 58.520 -232 W CB 28.710 -232 W CD1 122.400 -232 W CE3 122.170 -232 W CZ2 113.350 -232 W CZ3 120.830 -232 W CH2 124.420 -232 W N 118.770 -232 W NE1 128.160 -233 S H 8.800 -233 S HA 4.400 -233 S HB2 4.050 -233 S CA 62.350 -233 S CB 62.220 -233 S N 114.260 -234 N H 8.190 -234 N HA 4.640 -234 N HB2 3.000 -234 N HB3 2.710 -234 N HD21 8.070 -234 N HD22 6.900 -234 N CA 55.050 -234 N CB 37.220 -234 N N 119.890 -234 N ND2 111.410 -235 I HA 4.090 -235 I HB 1.350 -235 I HG2 0.410 -235 I HD1 0.330 -235 I CA 59.700 -235 I CB 37.080 -235 I CG1 26.630 -235 I CG2 20.280 -235 I CD1 14.130 -237 T HA 4.090 -237 T HB 4.360 -237 T HG2 1.340 -237 T C 175.790 -237 T CA 65.280 -237 T CB 68.960 -237 T CG2 22.130 -238 S H 7.660 -238 S HA 4.370 -238 S HB2 4.060 -238 S HB3 4.300 -238 S C 174.090 -238 S CA 60.760 -238 S CB 64.260 -238 S N 118.700 -239 K H 7.750 -239 K HA 4.060 -239 K HG2 1.430 -239 K HG3 1.480 -239 K HD2 1.710 -239 K C 176.210 -239 K CA 57.650 -239 K CG 24.740 -239 K CD 28.790 -239 K N 114.140 -240 V H 7.380 -240 V HA 3.680 -240 V HB 1.730 -240 V HG1 0.600 -240 V HG2 0.800 -240 V C 176.180 -240 V CA 63.490 -240 V CB 32.870 -240 V CG1 21.150 -240 V CG2 22.140 -240 V N 120.820 -241 N H 9.100 -241 N HA 4.820 -241 N HB2 2.750 -241 N HB3 2.810 -241 N HD22 6.770 -241 N C 173.340 -241 N CA 51.880 -241 N CB 37.410 -241 N N 127.850 -241 N ND2 112.990 -242 Y H 7.880 -242 Y HA 5.830 -242 Y HB2 2.630 -242 Y HB3 2.970 -242 Y HD1 6.900 -242 Y HD2 6.900 -242 Y HE1 6.380 -242 Y HE2 6.380 -242 Y C 174.420 -242 Y CA 54.590 -242 Y CB 41.790 -242 Y CD1 133.730 -242 Y CD2 133.730 -242 Y CE1 117.280 -242 Y CE2 117.280 -242 Y N 122.230 -243 G H 8.510 -243 G HA2 4.190 -243 G HA3 2.830 -243 G C 171.140 -243 G CA 42.920 -243 G N 107.890 -244 V H 8.260 -244 V HA 4.960 -244 V HB 1.580 -244 V HG1 1.080 -244 V HG2 0.610 -244 V C 174.850 -244 V CA 61.290 -244 V CB 34.700 -244 V CG1 22.210 -244 V CG2 21.700 -244 V N 120.940 -245 T H 9.490 -245 T HA 4.910 -245 T HB 4.060 -245 T HG2 1.120 -245 T C 174.140 -245 T CA 58.820 -245 T CB 71.530 -245 T CG2 18.950 -245 T N 119.880 -246 V H 8.130 -246 V HA 4.010 -246 V HB 1.950 -246 V HG1 0.980 -246 V HG2 0.990 -246 V C 175.050 -246 V CA 62.230 -246 V CB 32.460 -246 V CG1 20.650 -246 V CG2 21.900 -246 V N 123.920 -247 L H 8.610 -247 L HA 4.090 -247 L HB2 1.860 -247 L HG 1.630 -247 L HD1 0.670 -247 L HD2 0.660 -247 L CA 54.420 -247 L CB 40.750 -247 L CG 28.460 -247 L CD1 26.130 -247 L CD2 24.200 -247 L N 126.130 -248 P HA 4.270 -248 P HB2 1.120 -248 P HB3 1.370 -248 P HG2 0.240 -248 P HG3 0.930 -248 P HD2 2.700 -248 P HD3 3.260 -248 P C 175.480 -248 P CA 61.780 -248 P CB 30.620 -248 P CG 25.820 -248 P CD 49.150 -249 T H 8.810 -249 T HA 4.800 -249 T HB 3.890 -249 T HG2 1.050 -249 T C 174.620 -249 T CA 60.790 -249 T CB 71.330 -249 T CG2 21.100 -249 T N 111.990 -250 F H 9.550 -250 F HA 5.260 -250 F HB2 2.730 -250 F HB3 2.410 -250 F HD1 6.630 -250 F HD2 6.630 -250 F HE1 6.740 -250 F HE2 6.740 -250 F HZ 6.950 -250 F C 174.640 -250 F CA 56.610 -250 F CB 42.060 -250 F CD1 131.170 -250 F CD2 131.170 -250 F CE1 130.740 -250 F CE2 130.740 -250 F CZ 128.940 -250 F N 122.190 -251 K H 10.590 -251 K HA 3.260 -251 K HB2 1.640 -251 K HB3 1.130 -251 K HG2 -0.280 -251 K HG3 0.490 -251 K HD2 1.290 -251 K HD3 0.930 -251 K C 177.640 -251 K CA 57.260 -251 K CB 28.630 -251 K CG 24.020 -251 K CD 29.480 -251 K CE 41.750 -251 K N 129.900 -252 G H 9.020 -252 G HA2 4.050 -252 G HA3 3.420 -252 G C 173.900 -252 G CA 45.000 -252 G N 103.730 -253 Q H 8.240 -253 Q HA 4.790 -253 Q HB2 1.930 -253 Q HB3 2.340 -253 Q HG2 2.210 -253 Q HG3 2.490 -253 Q HE22 7.260 -253 Q CA 52.230 -253 Q CB 29.660 -253 Q CG 33.170 -253 Q N 122.670 -253 Q NE2 112.410 -254 P HA 4.420 -254 P HB2 2.210 -254 P HB3 1.910 -254 P HG2 2.040 -254 P HG3 2.140 -254 P HD2 3.810 -254 P HD3 3.860 -254 P C 178.590 -254 P CA 63.120 -254 P CB 31.590 -254 P CG 27.450 -254 P CD 50.110 -255 S H 7.980 -255 S HA 4.360 -255 S HB2 3.370 -255 S HB3 3.710 -255 S C 173.520 -255 S CA 62.100 -255 S CB 65.090 -255 S N 118.370 -256 K H 7.700 -256 K HA 4.950 -256 K HB2 1.450 -256 K HB3 1.530 -256 K HG2 1.390 -256 K HG3 1.480 -256 K HD2 1.710 -256 K HE2 2.980 -256 K CA 52.900 -256 K CB 33.730 -256 K CG 23.930 -256 K CD 29.310 -256 K CE 42.230 -256 K N 123.560 -257 P HA 4.270 -257 P HD2 3.650 -257 P HD3 3.030 -257 P C 177.070 -257 P CA 62.080 -257 P CD 50.240 -258 F H 9.400 -258 F HA 5.690 -258 F HD1 7.360 -258 F HD2 7.360 -258 F HE1 6.620 -258 F HE2 6.620 -258 F C 177.720 -258 F CA 58.390 -258 F CB 40.380 -258 F CD1 130.010 -258 F CD2 130.010 -258 F CE1 130.880 -258 F CE2 130.880 -258 F N 118.770 -259 V H 8.730 -259 V HA 4.790 -259 V HB 1.860 -259 V HG1 0.950 -259 V HG2 1.030 -259 V C 176.440 -259 V CA 61.760 -259 V CB 34.250 -259 V CG1 21.930 -259 V CG2 22.990 -259 V N 122.050 -260 G H 8.810 -260 G HA2 4.210 -260 G C 171.690 -260 G CA 44.840 -260 G N 116.240 -261 V H 10.960 -261 V HA 5.230 -261 V HB 1.850 -261 V HG1 0.710 -261 V HG2 0.560 -261 V C 179.260 -261 V CA 60.030 -261 V CB 33.210 -261 V CG1 20.530 -261 V CG2 21.290 -261 V N 129.350 -262 L H 8.780 -262 L HA 4.040 -262 L HB2 1.520 -262 L HB3 1.780 -262 L HG 1.520 -262 L HD1 0.810 -262 L HD2 0.890 -262 L C 175.170 -262 L CA 56.540 -262 L CB 41.480 -262 L CG 27.620 -262 L CD1 22.880 -262 L CD2 25.480 -262 L N 134.810 -263 S H 8.760 -263 S HA 5.330 -263 S HB2 3.310 -263 S HB3 3.150 -263 S C 170.710 -263 S CA 58.670 -263 S CB 66.410 -263 S N 127.000 -264 A H 9.140 -264 A HA 5.090 -264 A HB 0.550 -264 A C 176.150 -264 A CA 49.720 -264 A CB 21.210 -264 A N 124.050 -265 G H 9.430 -265 G HA2 4.750 -265 G HA3 3.150 -265 G C 171.110 -265 G CA 42.830 -265 G N 111.160 -266 I H 10.340 -266 I HA 4.650 -266 I HB 1.570 -266 I HG12 1.680 -266 I HG13 0.710 -266 I HG2 0.850 -266 I HD1 0.950 -266 I C 175.220 -266 I CA 59.700 -266 I CB 39.960 -266 I CG1 28.180 -266 I CG2 16.590 -266 I CD1 14.220 -266 I N 123.910 -267 N H 8.200 -267 N HA 4.470 -267 N HB2 2.920 -267 N C 177.280 -267 N CA 53.380 -267 N CB 39.010 -267 N N 126.120 -268 A H 8.860 -268 A HA 3.800 -268 A HB 1.220 -268 A C 178.370 -268 A CA 55.270 -268 A CB 18.180 -268 A N 131.470 -269 A H 8.170 -269 A HA 4.360 -269 A HB 1.300 -269 A C 178.100 -269 A CA 51.220 -269 A CB 18.880 -269 A N 118.450 -270 S H 7.570 -270 S HA 4.560 -270 S HB2 3.980 -270 S HB3 4.210 -270 S CA 56.120 -270 S CB 64.700 -270 S N 114.020 -271 P HA 4.920 -271 P HB2 2.150 -271 P HB3 2.230 -271 P HG2 2.060 -271 P HG3 1.850 -271 P HD2 3.890 -271 P C 175.860 -271 P CA 63.370 -271 P CB 31.460 -271 P CG 26.060 -271 P CD 50.570 -272 N H 8.790 -272 N HA 5.410 -272 N HB2 2.290 -272 N HB3 2.920 -272 N C 176.310 -272 N CA 52.450 -272 N CB 40.710 -272 N N 120.010 -273 K H 7.910 -273 K HA 3.710 -273 K HB2 1.790 -273 K HB3 1.850 -273 K HG2 1.200 -273 K HG3 1.920 -273 K HD2 1.670 -273 K HD3 1.770 -273 K HE2 3.210 -273 K HE3 3.140 -273 K C 178.950 -273 K CA 61.730 -273 K CB 32.200 -273 K CG 25.980 -273 K CD 29.320 -273 K CE 42.640 -273 K N 119.590 -274 E H 8.860 -274 E HA 4.110 -274 E HB2 2.080 -274 E HG2 2.420 -274 E HG3 2.370 -274 E C 179.740 -274 E CA 59.910 -274 E CB 28.290 -274 E CG 36.680 -274 E N 118.720 -275 L H 7.480 -275 L HA 4.290 -275 L HB2 1.400 -275 L HB3 1.910 -275 L HG 1.870 -275 L HD1 0.960 -275 L HD2 0.980 -275 L C 178.370 -275 L CA 57.270 -275 L CB 42.660 -275 L CG 26.920 -275 L CD1 25.660 -275 L CD2 22.900 -275 L N 121.230 -276 A H 8.350 -276 A HA 3.810 -276 A HB 1.320 -276 A C 178.520 -276 A CA 55.400 -276 A CB 18.170 -276 A N 120.730 -277 K H 7.830 -277 K HA 3.740 -277 K HB2 1.950 -277 K HG2 1.140 -277 K HG3 1.550 -277 K HD2 1.660 -277 K HE2 3.000 -277 K C 177.150 -277 K CA 60.140 -277 K CB 32.830 -277 K CG 24.380 -277 K CD 30.080 -277 K CE 42.340 -277 K N 118.570 -278 E H 7.600 -278 E HA 4.010 -278 E HB2 2.350 -278 E HB3 2.370 -278 E HG2 2.540 -278 E C 179.190 -278 E CA 59.620 -278 E CB 29.610 -278 E CG 35.850 -278 E N 119.110 -279 F H 8.420 -279 F HA 3.610 -279 F HB2 1.800 -279 F HB3 2.560 -279 F HD1 6.230 -279 F HD2 6.230 -279 F HE1 6.830 -279 F HE2 6.830 -279 F HZ 6.830 -279 F C 177.550 -279 F CA 61.620 -279 F CB 38.750 -279 F CD1 131.260 -279 F CD2 131.260 -279 F CE1 130.110 -279 F CE2 130.110 -279 F CZ 127.690 -279 F N 118.660 -280 L H 8.380 -280 L HA 3.570 -280 L HB2 0.380 -280 L HB3 1.360 -280 L HG 1.890 -280 L HD1 0.690 -280 L HD2 0.740 -280 L C 177.090 -280 L CA 58.220 -280 L CB 41.170 -280 L CG 27.660 -280 L CD1 26.010 -280 L CD2 23.710 -280 L N 120.360 -281 E H 8.430 -281 E HA 3.720 -281 E HB2 1.540 -281 E HG2 2.060 -281 E HG3 0.970 -281 E C 177.050 -281 E CA 59.490 -281 E CB 29.780 -281 E CG 35.970 -281 E N 113.210 -282 N H 7.720 -282 N HA 4.840 -282 N HB2 2.690 -282 N HB3 3.080 -282 N HD21 7.780 -282 N HD22 6.920 -282 N C 175.300 -282 N CA 52.860 -282 N CB 39.060 -282 N N 109.190 -282 N ND2 113.240 -283 Y H 7.160 -283 Y HA 4.300 -283 Y HB2 3.080 -283 Y HB3 2.260 -283 Y HD1 7.210 -283 Y HD2 7.210 -283 Y HE1 6.960 -283 Y HE2 6.960 -283 Y C 176.320 -283 Y CA 59.680 -283 Y CB 38.240 -283 Y CD1 132.640 -283 Y CD2 132.640 -283 Y CE1 117.990 -283 Y CE2 117.990 -283 Y N 116.710 -284 L H 8.110 -284 L HA 4.040 -284 L HB2 0.690 -284 L HD1 0.860 -284 L HD2 1.060 -284 L C 176.920 -284 L CA 58.070 -284 L CB 41.440 -284 L CD1 24.180 -284 L CD2 27.630 -284 L N 121.710 -285 L H 7.820 -285 L HA 4.410 -285 L HB2 1.810 -285 L HB3 2.250 -285 L HG 1.530 -285 L HD1 1.070 -285 L HD2 1.140 -285 L C 174.950 -285 L CA 54.370 -285 L CB 38.860 -285 L CG 28.210 -285 L CD1 25.970 -285 L CD2 24.340 -285 L N 119.690 -286 T H 8.560 -286 T HA 4.440 -286 T HB 4.310 -286 T HG2 0.830 -286 T C 174.240 -286 T CA 58.740 -286 T CB 73.510 -286 T CG2 21.040 -286 T N 109.050 -287 D H 8.560 -287 D HA 3.750 -287 D HB2 2.470 -287 D C 177.810 -287 D CA 58.340 -287 D CB 39.700 -287 D N 122.670 -288 E H 8.460 -288 E HA 3.880 -288 E HB2 1.910 -288 E HB3 1.940 -288 E HG2 2.310 -288 E C 180.120 -288 E CA 59.260 -288 E CB 29.430 -288 E CG 36.630 -288 E N 116.060 -289 G H 8.340 -289 G HA2 4.400 -289 G HA3 3.750 -289 G C 175.210 -289 G CA 46.860 -289 G N 113.420 -290 L H 8.200 -290 L HA 4.020 -290 L HB2 1.140 -290 L HB3 1.680 -290 L HG 2.470 -290 L HD1 1.100 -290 L HD2 0.810 -290 L C 179.810 -290 L CA 57.200 -290 L CB 42.110 -290 L CG 25.960 -290 L CD1 28.190 -290 L CD2 22.050 -290 L N 119.840 -291 E H 7.730 -291 E HA 4.210 -291 E HB2 1.920 -291 E HG2 2.140 -291 E HG3 2.270 -291 E C 178.110 -291 E CA 59.350 -291 E CB 29.360 -291 E CG 36.330 -291 E N 121.070 -292 A H 7.160 -292 A HA 3.980 -292 A HB 1.470 -292 A C 180.750 -292 A CA 55.260 -292 A CB 17.950 -292 A N 120.230 -293 V H 7.230 -293 V HA 3.520 -293 V HB 2.100 -293 V HG1 1.010 -293 V HG2 0.900 -293 V C 177.010 -293 V CA 67.290 -293 V CB 32.120 -293 V CG1 21.640 -293 V CG2 22.510 -293 V N 116.250 -294 N H 8.750 -294 N HA 4.600 -294 N HB2 3.050 -294 N HB3 2.780 -294 N HD21 8.170 -294 N HD22 7.090 -294 N C 176.420 -294 N CA 56.110 -294 N CB 41.160 -294 N N 117.850 -294 N ND2 117.300 -295 K H 8.290 -295 K HA 3.970 -295 K HB2 1.870 -295 K HB3 1.810 -295 K HG2 1.640 -295 K HG3 1.520 -295 K HD2 1.690 -295 K HE2 2.990 -295 K C 177.370 -295 K CA 58.270 -295 K CB 32.600 -295 K CG 25.480 -295 K CD 29.440 -295 K CE 42.020 -295 K N 116.150 -296 D H 7.260 -296 D HA 4.550 -296 D HB2 2.540 -296 D HB3 3.020 -296 D C 176.070 -296 D CA 55.970 -296 D CB 42.240 -296 D N 119.090 -297 K H 7.630 -297 K HA 4.730 -297 K HB2 1.390 -297 K HB3 1.590 -297 K HG2 1.190 -297 K HG3 1.230 -297 K HD2 1.510 -297 K HD3 1.780 -297 K CA 52.420 -297 K CB 35.150 -297 K CG 24.000 -297 K CD 28.540 -297 K CE 42.410 -297 K N 116.130 -298 P HA 4.540 -298 P HB2 1.920 -298 P HB3 2.460 -298 P HG2 2.270 -298 P HD2 3.700 -298 P HD3 3.840 -298 P C 178.950 -298 P CA 63.040 -298 P CB 31.940 -298 P CG 27.650 -298 P CD 50.680 -299 L H 8.660 -299 L HA 4.080 -299 L HB2 1.470 -299 L HB3 1.390 -299 L HG 1.720 -299 L HD1 0.930 -299 L HD2 0.830 -299 L C 177.460 -299 L CA 55.590 -299 L CB 44.290 -299 L CG 27.170 -299 L CD1 27.070 -299 L CD2 23.250 -299 L N 123.280 -300 G H 8.200 -300 G HA2 4.470 -300 G HA3 3.170 -300 G C 173.880 -300 G CA 44.300 -300 G N 104.980 -301 A H 7.530 -301 A HA 4.880 -301 A HB 1.380 -301 A C 177.650 -301 A CA 51.350 -301 A CB 19.680 -301 A N 124.470 -302 V H 8.160 -302 V HA 5.170 -302 V HB 2.530 -302 V HG1 1.070 -302 V HG2 1.260 -302 V C 173.580 -302 V CA 59.420 -302 V CB 35.680 -302 V CG1 22.570 -302 V CG2 19.180 -302 V N 110.390 -303 A H 7.620 -303 A HA 3.990 -303 A HB 1.010 -303 A C 175.760 -303 A CA 53.020 -303 A CB 19.870 -303 A N 117.460 -304 L H 6.400 -304 L HA 4.220 -304 L HB2 1.920 -304 L HG 1.690 -304 L HD1 0.870 -304 L HD2 0.720 -304 L C 175.470 -304 L CA 54.200 -304 L CB 44.530 -304 L CG 26.990 -304 L CD1 24.540 -304 L CD2 26.750 -304 L N 115.350 -305 K H 8.070 -305 K HA 3.740 -305 K HB2 1.630 -305 K HG2 0.630 -305 K HG3 -0.060 -305 K HD2 1.310 -305 K HE2 2.600 -305 K HE3 2.620 -305 K C 178.580 -305 K CA 60.470 -305 K CB 32.240 -305 K CG 24.090 -305 K CD 29.900 -305 K CE 41.590 -305 K N 129.880 -306 S H 8.750 -306 S HA 4.000 -306 S HB2 3.740 -306 S HB3 4.150 -306 S C 177.110 -306 S CA 61.350 -306 S CB 60.590 -306 S N 112.680 -307 Y H 6.620 -307 Y HA 4.850 -307 Y HB2 2.650 -307 Y HB3 3.620 -307 Y HD1 7.100 -307 Y HD2 7.100 -307 Y HE1 6.640 -307 Y HE2 6.640 -307 Y C 177.380 -307 Y CA 58.980 -307 Y CB 38.850 -307 Y CD1 132.540 -307 Y CD2 132.540 -307 Y CE1 117.680 -307 Y CE2 117.680 -307 Y N 122.650 -308 E H 8.510 -308 E HA 4.170 -308 E HB2 2.540 -308 E HB3 2.290 -308 E HG2 2.910 -308 E C 177.730 -308 E CA 57.900 -308 E CB 26.100 -308 E CG 33.350 -308 E N 121.700 -309 E H 7.760 -309 E HA 3.950 -309 E HB2 2.030 -309 E HG2 2.330 -309 E HG3 2.520 -309 E C 178.770 -309 E CA 59.180 -309 E CB 29.280 -309 E CG 36.470 -309 E N 115.930 -310 E H 6.870 -310 E HA 4.200 -310 E HB2 2.020 -310 E HG2 2.210 -310 E HG3 2.430 -310 E C 179.200 -310 E CA 57.790 -310 E CB 29.470 -310 E CG 34.890 -310 E N 117.880 -311 L H 8.230 -311 L HA 3.970 -311 L HB2 1.510 -311 L HB3 1.600 -311 L HG 1.030 -311 L HD1 0.890 -311 L HD2 0.790 -311 L C 179.690 -311 L CA 57.030 -311 L CB 42.320 -311 L CG 25.740 -311 L CD1 26.670 -311 L CD2 22.760 -311 L N 121.250 -312 A H 8.620 -312 A HA 3.940 -312 A HB 1.430 -312 A C 176.580 -312 A CA 53.940 -312 A CB 17.340 -312 A N 118.460 -313 K H 7.100 -313 K HA 4.000 -313 K HB2 1.740 -313 K HB3 1.940 -313 K HG2 1.610 -313 K HG3 1.470 -313 K HD2 1.730 -313 K HE2 3.000 -313 K C 178.110 -313 K CA 58.820 -313 K CB 32.330 -313 K CG 25.940 -313 K CD 29.370 -313 K CE 42.380 -313 K N 117.910 -314 D H 8.290 -314 D HA 4.960 -314 D HB2 2.700 -314 D HB3 3.320 -314 D CA 50.410 -314 D CB 41.450 -314 D N 121.310 -315 P HA 4.380 -315 P HB2 2.080 -315 P HB3 2.460 -315 P HG2 2.010 -315 P HG3 2.070 -315 P HD2 4.000 -315 P HD3 4.140 -315 P C 179.070 -315 P CA 64.330 -315 P CB 32.450 -315 P CG 27.200 -315 P CD 51.420 -316 R H 8.440 -316 R HA 3.790 -316 R HB2 1.120 -316 R C 179.860 -316 R CA 58.360 -316 R CB 29.900 -316 R N 117.300 -317 I H 7.510 -317 I HA 3.730 -317 I HB 2.290 -317 I HG12 1.320 -317 I HG13 1.690 -317 I HG2 0.980 -317 I HD1 1.120 -317 I C 177.870 -317 I CA 64.440 -317 I CB 36.830 -317 I CG1 29.900 -317 I CG2 17.920 -317 I CD1 12.820 -317 I N 123.200 -318 A H 7.830 -318 A HA 4.030 -318 A HB 1.650 -318 A C 181.270 -318 A CA 55.750 -318 A CB 17.630 -318 A N 122.910 -319 A H 8.140 -319 A HA 4.100 -319 A HB 1.320 -319 A C 178.750 -319 A CA 55.160 -319 A CB 18.230 -319 A N 119.140 -320 T H 7.340 -320 T HA 3.700 -320 T HB 4.840 -320 T HG2 1.390 -320 T C 175.310 -320 T CA 68.010 -320 T CB 68.850 -320 T CG2 20.630 -320 T N 115.040 -321 M H 8.150 -321 M HA 4.250 -321 M HB2 2.130 -321 M HG2 2.480 -321 M HE 1.560 -321 M C 177.180 -321 M CA 57.000 -321 M CB 31.750 -321 M CG 33.040 -321 M CE 18.170 -321 M N 119.590 -322 E H 8.220 -322 E HA 3.940 -322 E HB2 1.930 -322 E HB3 2.000 -322 E HG2 2.060 -322 E HG3 2.250 -322 E C 179.350 -322 E CA 59.830 -322 E CB 29.220 -322 E CG 36.200 -322 E N 121.770 -323 N H 8.290 -323 N HA 4.360 -323 N HB2 2.540 -323 N HB3 2.730 -323 N C 176.980 -323 N CA 56.770 -323 N CB 39.210 -323 N N 115.580 -324 A H 8.090 -324 A HA 3.750 -324 A HB 1.300 -324 A C 180.210 -324 A CA 54.380 -324 A CB 18.070 -324 A N 120.030 -325 Q H 8.280 -325 Q HA 3.410 -325 Q HB2 1.970 -325 Q HB3 2.040 -325 Q HG2 1.900 -325 Q HG3 2.380 -325 Q HE21 6.700 -325 Q HE22 6.590 -325 Q C 177.770 -325 Q CA 58.340 -325 Q CB 28.240 -325 Q CG 35.230 -325 Q N 116.740 -325 Q NE2 109.430 -326 K H 7.040 -326 K HA 4.310 -326 K HB2 2.160 -326 K HG2 1.500 -326 K HD2 1.640 -326 K HE2 2.960 -326 K C 176.040 -326 K CA 56.050 -326 K CB 33.080 -326 K CG 26.110 -326 K CD 29.310 -326 K CE 42.560 -326 K N 118.210 -327 G H 7.250 -327 G HA2 4.170 -327 G HA3 3.850 -327 G C 172.650 -327 G CA 44.600 -327 G N 106.750 -328 E H 8.560 -328 E HA 4.780 -328 E HB2 1.720 -328 E HB3 1.960 -328 E HG2 2.290 -328 E HG3 2.350 -328 E C 176.680 -328 E CA 53.770 -328 E CB 33.210 -328 E CG 35.300 -328 E N 122.330 -329 I H 9.230 -329 I HA 4.130 -329 I HB 1.850 -329 I HG12 1.200 -329 I HG13 1.720 -329 I HG2 0.850 -329 I HD1 0.850 -329 I C 178.210 -329 I CA 62.300 -329 I CB 38.090 -329 I CG1 28.030 -329 I CG2 17.570 -329 I CD1 12.710 -329 I N 128.720 -330 M H 8.520 -330 M HB2 1.800 -330 M HB3 2.190 -330 M HG2 2.090 -330 M HG3 2.580 -330 M HE 2.090 -330 M CA 56.360 -330 M CB 34.790 -330 M CG 32.770 -330 M CE 17.370 -330 M N 125.830 -331 P HA 4.360 -331 P HB2 0.860 -331 P HB3 1.590 -331 P C 175.500 -331 P CA 63.480 -331 P CB 31.570 -332 N H 7.640 -332 N HA 4.860 -332 N HB2 2.970 -332 N HB3 3.290 -332 N C 175.640 -332 N CA 51.430 -332 N CB 38.520 -332 N N 118.940 -333 I H 6.380 -333 I HA 4.610 -333 I HB 2.310 -333 I HG12 0.350 -333 I HG13 0.880 -333 I HG2 1.200 -333 I HD1 -0.140 -333 I CA 59.440 -333 I CB 36.990 -333 I CG1 25.630 -333 I CG2 19.890 -333 I CD1 12.630 -333 I N 108.750 -334 P HA 4.330 -334 P HB2 1.930 -334 P HB3 2.370 -334 P HG2 1.950 -334 P HG3 2.140 -334 P HD2 3.910 -334 P C 178.720 -334 P CA 65.280 -334 P CB 31.700 -334 P CG 27.720 -334 P CD 51.030 -335 Q H 8.360 -335 Q HA 4.270 -335 Q HB2 1.540 -335 Q HB3 2.190 -335 Q HG2 2.640 -335 Q HG3 2.820 -335 Q HE21 7.790 -335 Q HE22 6.870 -335 Q C 176.980 -335 Q CA 59.410 -335 Q CB 26.770 -335 Q CG 35.110 -335 Q N 116.890 -335 Q NE2 111.340 -336 M H 7.800 -336 M HA 4.470 -336 M HB2 1.940 -336 M HG2 2.400 -336 M HE 0.270 -336 M C 177.460 -336 M CA 55.910 -336 M CB 30.560 -336 M CG 33.210 -336 M CE 17.460 -336 M N 118.690 -337 S H 7.960 -337 S HA 4.520 -337 S HB2 4.080 -337 S HB3 4.080 -337 S C 177.270 -337 S CA 62.050 -337 S CB 62.430 -337 S N 114.030 -338 A H 7.350 -338 A HA 4.400 -338 A HB 1.690 -338 A CA 54.570 -338 A CB 18.910 -338 A N 123.350 -339 F H 7.510 -339 F HA 3.900 -339 F HB2 2.650 -339 F HB3 3.480 -339 F HD1 6.130 -339 F HD2 6.130 -339 F HE1 6.380 -339 F HE2 6.380 -339 F C 176.550 -339 F CA 61.710 -339 F CB 39.300 -339 F CD1 131.520 -339 F CD2 131.520 -339 F CE1 130.160 -339 F CE2 130.160 -339 F N 119.170 -340 W H 8.750 -340 W HA 4.560 -340 W HB2 3.350 -340 W HD1 7.290 -340 W HE1 10.680 -340 W HE3 7.590 -340 W HZ2 7.160 -340 W HH2 6.320 -340 W C 178.940 -340 W CA 59.940 -340 W CB 30.550 -340 W CD1 130.820 -340 W CE3 120.170 -340 W CZ2 115.870 -340 W CH2 124.670 -340 W N 118.430 -340 W NE1 130.600 -341 Y H 7.410 -341 Y HA 4.260 -341 Y HB2 3.180 -341 Y HB3 3.120 -341 Y HD1 7.250 -341 Y HD2 7.250 -341 Y HE1 6.830 -341 Y HE2 6.830 -341 Y C 178.580 -341 Y CA 61.300 -341 Y CB 38.750 -341 Y CD1 133.210 -341 Y CD2 133.210 -341 Y CE1 118.230 -341 Y CE2 118.230 -341 Y N 114.880 -342 A H 8.450 -342 A HA 3.990 -342 A HB 1.490 -342 A C 180.860 -342 A CA 54.860 -342 A CB 19.480 -342 A N 122.110 -343 V H 8.690 -343 V HA 3.390 -343 V HB 1.500 -343 V HG1 0.860 -343 V HG2 0.130 -343 V C 177.000 -343 V CA 66.920 -343 V CB 31.040 -343 V CG1 21.500 -343 V CG2 23.510 -343 V N 118.830 -344 R H 8.100 -344 R HA 3.910 -344 R HB2 2.040 -344 R C 178.530 -344 R CA 60.220 -344 R CB 30.360 -344 R N 121.180 -345 T H 7.520 -345 T HA 3.740 -345 T HB 4.090 -345 T HG2 1.150 -345 T C 175.000 -345 T CA 66.390 -345 T CB 69.260 -345 T CG2 21.600 -345 T N 114.080 -346 A H 7.790 -346 A HA 4.180 -346 A HB 1.290 -346 A C 179.150 -346 A CA 55.430 -346 A CB 19.020 -346 A N 123.170 -347 V H 8.140 -347 V HA 3.470 -347 V HB 2.160 -347 V HG1 0.930 -347 V HG2 1.050 -347 V C 177.940 -347 V CA 67.460 -347 V CB 31.370 -347 V CG1 20.730 -347 V CG2 22.570 -347 V N 116.200 -348 I H 7.730 -348 I HA 3.770 -348 I HB 1.900 -348 I HG12 1.290 -348 I HG13 1.700 -348 I HG2 0.950 -348 I HD1 0.890 -348 I C 180.240 -348 I CA 64.880 -348 I CB 37.850 -348 I CG1 29.220 -348 I CG2 17.000 -348 I CD1 13.330 -348 I N 118.740 -349 N H 8.820 -349 N HA 4.360 -349 N HB2 2.450 -349 N HB3 3.120 -349 N HD21 7.400 -349 N HD22 6.770 -349 N C 177.980 -349 N CA 55.720 -349 N CB 37.210 -349 N N 121.490 -349 N ND2 109.640 -350 A H 8.530 -350 A HA 4.700 -350 A HB 1.310 -350 A C 181.090 -350 A CA 53.910 -350 A CB 18.270 -350 A N 123.160 -351 A H 9.150 -351 A HA 3.990 -351 A HB 1.450 -351 A C 178.270 -351 A CA 55.500 -351 A CB 18.310 -351 A N 121.380 -352 S H 7.880 -352 S HA 4.360 -352 S HB2 4.020 -352 S HB3 4.050 -352 S C 175.720 -352 S CA 58.730 -352 S CB 64.470 -352 S N 108.290 -353 G H 7.610 -353 G HA2 4.210 -353 G HA3 3.840 -353 G C 174.530 -353 G CA 45.670 -353 G N 110.190 -354 R H 8.230 -354 R HA 4.090 -354 R HB2 1.720 -354 R HB3 1.760 -354 R HG2 1.670 -354 R HG3 1.580 -354 R HD2 3.140 -354 R HD3 3.210 -354 R C 176.810 -354 R CA 58.440 -354 R CB 31.190 -354 R CG 28.200 -354 R CD 43.210 -354 R N 121.450 -355 Q H 7.330 -355 Q HA 4.700 -355 Q HB2 2.180 -355 Q HB3 1.480 -355 Q HG2 1.970 -355 Q HG3 2.430 -355 Q HE21 7.510 -355 Q HE22 6.870 -355 Q C 176.030 -355 Q CA 54.070 -355 Q CB 36.800 -355 Q CG 36.060 -355 Q N 113.870 -355 Q NE2 112.170 -356 T H 8.560 -356 T HA 4.300 -356 T HB 4.720 -356 T HG2 1.330 -356 T C 174.850 -356 T CA 61.210 -356 T CB 70.460 -356 T CG2 22.070 -356 T N 112.040 -357 V H 8.740 -357 V HA 3.330 -357 V HB 2.030 -357 V HG1 1.000 -357 V HG2 1.060 -357 V C 177.100 -357 V CA 67.860 -357 V CB 31.600 -357 V CG1 21.500 -357 V CG2 23.650 -357 V N 121.820 -358 D H 8.130 -358 D HA 4.070 -358 D HB2 2.530 -358 D HB3 2.530 -358 D C 178.900 -358 D CA 57.570 -358 D CB 40.980 -358 D N 115.610 -359 E H 7.600 -359 E HA 3.840 -359 E HB2 1.980 -359 E HB3 2.070 -359 E HG2 2.240 -359 E C 178.550 -359 E CA 58.720 -359 E CB 30.470 -359 E CG 36.760 -359 E N 119.040 -360 A H 8.700 -360 A HA 4.000 -360 A HB 1.410 -360 A C 181.520 -360 A CA 54.740 -360 A CB 18.610 -360 A N 121.820 -361 L H 8.080 -361 L HA 4.020 -361 L HG 1.740 -361 L HD1 0.900 -361 L HD2 0.730 -361 L C 178.870 -361 L CA 57.340 -361 L CB 40.190 -361 L CG 26.750 -361 L CD1 25.510 -361 L CD2 19.800 -361 L N 116.530 -362 K H 7.710 -362 K HA 4.080 -362 K HB2 1.900 -362 K HG2 1.430 -362 K HD2 1.670 -362 K HE2 2.940 -362 K C 179.830 -362 K CA 59.700 -362 K CB 32.060 -362 K CG 24.490 -362 K CD 28.880 -362 K CE 42.000 -362 K N 121.860 -363 D H 8.130 -363 D HA 4.350 -363 D HB2 2.670 -363 D HB3 2.860 -363 D CA 57.080 -363 D CB 40.470 -363 D N 120.320 -364 A H 7.720 -364 A HA 4.100 -364 A HB 1.260 -364 A C 178.340 -364 A CA 55.190 -364 A CB 18.110 -364 A N 121.830 -365 Q H 8.260 -365 Q HA 3.540 -365 Q HB2 2.210 -365 Q HG2 2.210 -365 Q HG3 2.580 -365 Q HE21 7.340 -365 Q HE22 6.980 -365 Q C 179.200 -365 Q CA 60.340 -365 Q CB 27.580 -365 Q CG 31.870 -365 Q N 118.600 -365 Q NE2 110.560 -366 T H 8.170 -366 T HA 3.850 -366 T HB 4.350 -366 T HG2 1.260 -366 T C 175.900 -366 T CA 66.070 -366 T CB 68.930 -366 T CG2 21.710 -366 T N 115.700 -367 R H 7.950 -367 R HA 4.090 -367 R HB2 1.990 -367 R HG2 1.840 -367 R HG3 1.750 -367 R HD2 3.210 -367 R HD3 3.250 -367 R C 178.720 -367 R CA 58.790 -367 R CB 30.250 -367 R CG 28.110 -367 R CD 43.370 -367 R N 120.370 -368 I H 8.030 -368 I HA 3.720 -368 I HB 1.710 -368 I HG12 1.990 -368 I HG13 0.580 -368 I HG2 1.060 -368 I HD1 0.700 -368 I C 177.190 -368 I CA 64.900 -368 I CB 39.050 -368 I CG1 29.440 -368 I CG2 20.250 -368 I CD1 15.640 -368 I N 117.750 -369 T H 7.630 -369 T HA 4.470 -369 T HB 4.600 -369 T HG2 1.380 -369 T C 174.250 -369 T CA 62.340 -369 T CB 70.290 -369 T CG2 22.130 -369 T N 107.250 -370 K H 7.370 -370 K HA 4.110 -370 K HB2 1.920 -370 K HB3 1.870 -370 K HG2 1.550 -370 K HG3 1.510 -370 K HD2 1.710 -370 K HE2 3.020 -370 K CA 58.900 -370 K CB 32.910 -370 K CG 24.780 -370 K CD 29.310 -370 K CE 42.210 -370 K N 128.500 - -S2 -1 0.306654433999 K -2 0.327009313998 T -3 0.397599634049 E -4 0.51143578114 E -5 0.67095239882 G -6 0.83094410973 K -7 0.876860795272 L -8 0.902429237359 V -9 0.915359786393 I -10 0.922723068212 W -11 0.895447783596 I -12 0.806972310115 N -13 0.762270044825 G -14 0.757688291126 D -15 0.814067460258 K -16 0.848301252168 G -17 0.855320671493 Y -18 0.853185279833 N -19 0.850285181175 G -20 0.86192400717 L -21 0.88026273825 A -22 0.894839708525 E -23 0.891514495129 V -24 0.872343724457 G -25 0.870906115935 K -26 0.880463507245 K -27 0.898756569418 F -28 0.901507886289 E -29 0.885536552539 K -30 0.860096389821 D -31 0.829137656631 T -32 0.808633534507 G -33 0.811090921233 I -34 0.812313167467 K -35 0.830607345032 V -36 0.838775749729 T -37 0.861943826207 V -38 0.863493106121 E -39 0.856325482761 H -40 0.828729888704 P -41 0.833197776117 D -42 0.849111456948 K -43 0.884101352692 L -44 0.880050810549 E -45 0.880462364257 E -46 0.885099651375 K -47 0.903950248269 F -48 0.898782420635 P -49 0.891506230722 Q -50 0.873122938358 V -51 0.84748728222 A -52 0.770221729959 A -53 0.702596396328 T -54 0.685927413598 G -55 0.729127172225 D -56 0.805469001144 G -57 0.862426334859 P -58 0.903811591107 D -59 0.929309411921 I -60 0.934754266508 I -61 0.91761916425 F -62 0.898154349078 W -63 0.895796758565 A -64 0.907882251019 H -65 0.910036635259 D -66 0.893605146774 R -67 0.878087603747 F -68 0.876043658742 G -69 0.877869757136 G -70 0.878908685563 Y -71 0.866346567241 A -72 0.837482468102 Q -73 0.783134584829 S -74 0.777736928899 G -75 0.788913905265 L -76 0.825927383046 L -77 0.778206310628 A -78 0.746008445558 E -79 0.734658085038 I -80 0.764592585056 T -81 0.797740580531 P -82 0.821341100211 D -83 0.855685146657 K -84 0.880513327401 A -85 0.894930296458 F -86 0.882415163084 Q -87 0.860724083884 D -88 0.844434095988 K -89 0.854343147663 L -90 0.864954150545 Y -91 0.880845064205 P -92 0.871979373095 F -93 0.88416753973 T -94 0.876228006474 W -95 0.892783100317 D -96 0.891316683928 A -97 0.903466320879 V -98 0.884571749856 R -99 0.840114533912 Y -100 0.802228859744 N -101 0.781240619843 G -102 0.80706628912 K -103 0.839101734289 L -104 0.873881730764 I -105 0.881032897201 A -106 0.864841026571 Y -107 0.865226699567 P -108 0.8678338853 I -109 0.887972348 A -110 0.886135525214 V -111 0.885538634201 E -112 0.889512130531 A -113 0.890284041675 L -114 0.896523341916 S -115 0.904030087318 L -116 0.914616229433 I -117 0.910782551679 Y -118 0.8762415735 N -119 0.847746225709 K -120 0.825388406007 D -121 0.789028204076 L -122 0.776501608193 L -123 0.773639490495 P -124 0.806676097905 N -125 0.798560560182 P -126 0.78900006493 P -127 0.802328854473 K -128 0.85249848467 T -129 0.898516579882 W -130 0.91442987367 E -131 0.912648853496 E -132 0.918718854463 I -133 0.913597356271 P -134 0.905322012697 A -135 0.892799808643 L -136 0.897548833472 D -137 0.900624541958 K -138 0.905775213838 E -139 0.894051812956 L -140 0.880772231297 K -141 0.828096915898 A -142 0.81565768485 K -143 0.814338740962 G -144 0.861858104685 K -145 0.878776773977 S -146 0.885778820405 A -147 0.883578700466 L -148 0.881901711087 M -149 0.878889931965 F -150 0.854449640296 N -151 0.84221167767 L -152 0.839750771727 Q -153 0.858996805956 E -154 0.853536751542 P -155 0.845990247049 Y -156 0.842715336406 F -157 0.858886838531 T -158 0.872461776241 W -159 0.882810396407 P -160 0.892030302673 L -161 0.903676661843 I -162 0.894392239157 A -163 0.86785225941 A -164 0.840074803345 D -165 0.83485984938 G -166 0.853101244434 G -167 0.882137775573 Y -168 0.895653882287 A -169 0.895301390467 F -170 0.848126032219 K -171 0.819370501014 Y -172 0.777279973703 E -173 0.790181189887 N -174 0.797019142142 G -175 0.828248340338 K -176 0.819049509904 Y -177 0.811204999445 D -178 0.794799248587 I -179 0.816168293458 K -180 0.849066442864 D -181 0.891198370641 V -182 0.903266084337 G -183 0.87723582221 V -184 0.855093936816 D -185 0.84011156402 N -186 0.850699431779 A -187 0.86470041215 G -188 0.879819288173 A -189 0.891444481143 K -190 0.878943291266 A -191 0.872996826874 G -192 0.869168878638 L -193 0.88736411293 T -194 0.897179761044 F -195 0.90740860779 L -196 0.907499414298 V -197 0.902657869403 D -198 0.888627264904 L -199 0.874015543538 I -200 0.859862602185 K -201 0.833296528154 N -202 0.829366712377 K -203 0.818577582224 H -204 0.833879186758 M -205 0.816332292107 N -206 0.836671954801 A -207 0.854951316101 D -208 0.901791224927 T -209 0.914108922591 D -210 0.920423824344 Y -211 0.905500000675 S -212 0.896434624648 I -213 0.881145493875 A -214 0.878014655316 E -215 0.882027010886 A -216 0.889856245578 A -217 0.884029941916 F -218 0.831737792414 N -219 0.768146802348 K -220 0.763520131749 G -221 0.79515473798 E -222 0.868785843452 T -223 0.887794597209 A -224 0.908167639519 M -225 0.893285912226 T -226 0.893309330278 I -227 0.899632079522 N -228 0.925801131605 G -229 0.935945181407 P -230 0.907789709763 W -231 0.8769547872 A -232 0.837560217497 W -233 0.821119794905 S -234 0.793158164003 N -235 0.785704031816 I -268 0.891907551641 A -284 0.807406423578 L -308 0.858269363431 E -309 0.889083816844 E -318 0.895988818621 A -350 0.851621825237 A - -pH -7.00 diff --git a/train_model/shifts/A023_bmr16007.tab b/train_model/shifts/A023_bmr16007.tab deleted file mode 100644 index ea7ec42..0000000 --- a/train_model/shifts/A023_bmr16007.tab +++ /dev/null @@ -1,1576 +0,0 @@ -DATA SEQUENCE MRVELLFESGKCVIDLNEEYEVVKLLKEKIPFESVVNTWGEEIYFSTPVNVQKMENPREVVEIGDVGYWPPGKALCLFFGKTPMSDDKIQPASAVNVIGKIVEGLEDLKKIKDGEKVAVRFASS - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 M HA 4.080 -1 M HB2 2.250 -1 M HB3 2.250 -1 M HE 1.920 -1 M HG2 2.660 -1 M HG3 2.250 -1 M C 172.330 -1 M CA 55.110 -1 M CB 33.870 -1 M CE 17.730 -1 M CG 30.980 -2 R H 9.250 -2 R HA 5.250 -2 R HB2 1.770 -2 R HB3 1.540 -2 R HD2 3.070 -2 R HD3 3.270 -2 R HE 7.690 -2 R HG2 1.690 -2 R HG3 1.340 -2 R C 176.280 -2 R CA 56.330 -2 R CB 31.930 -2 R CD 43.540 -2 R CG 28.380 -2 R N 130.090 -2 R NE 83.080 -3 V H 9.360 -3 V HA 4.460 -3 V HB 1.780 -3 V HG1 0.670 -3 V HG2 0.770 -3 V C 173.420 -3 V CA 61.300 -3 V CB 36.220 -3 V CG1 22.910 -3 V CG2 21.270 -3 V N 127.420 -4 E H 9.290 -4 E HA 4.810 -4 E HB2 1.790 -4 E HB3 1.630 -4 E HG2 1.900 -4 E HG3 2.000 -4 E C 173.280 -4 E CA 54.860 -4 E CB 33.120 -4 E CG 37.460 -4 E N 129.220 -5 L H 8.690 -5 L HA 4.550 -5 L HB2 1.800 -5 L HB3 0.250 -5 L HD1 0.690 -5 L HD2 0.920 -5 L HG 1.430 -5 L C 174.010 -5 L CA 52.420 -5 L CB 41.970 -5 L CD1 27.120 -5 L CD2 28.170 -5 L CG 27.460 -5 L N 125.160 -6 L H 8.610 -6 L HA 4.500 -6 L HB2 1.530 -6 L HB3 1.480 -6 L HD1 0.700 -6 L HD2 0.730 -6 L HG 1.400 -6 L C 176.810 -6 L CA 53.760 -6 L CB 42.210 -6 L CD1 24.840 -6 L CD2 24.870 -6 L CG 27.290 -6 L N 124.000 -7 F H 8.340 -7 F HA 5.380 -7 F HB2 3.720 -7 F HB3 2.720 -7 F HD1 6.790 -7 F HD2 6.790 -7 F HE1 6.770 -7 F HE2 6.770 -7 F HZ 6.760 -7 F C 175.310 -7 F CA 55.800 -7 F CB 39.360 -7 F CD1 130.440 -7 F CD2 130.440 -7 F CE1 132.280 -7 F CZ 127.890 -7 F N 125.860 -8 E H 8.230 -8 E HA 4.270 -8 E HB2 1.830 -8 E HB3 2.090 -8 E HG2 2.300 -8 E HG3 2.660 -8 E C 181.000 -8 E CA 59.500 -8 E CB 29.700 -8 E CG 37.860 -8 E N 120.770 -9 S H 9.070 -9 S HA 4.470 -9 S HB2 3.720 -9 S HB3 3.720 -9 S C 174.000 -9 S CA 58.570 -9 S CB 63.090 -9 S N 113.440 -10 G H 6.920 -10 G HA2 3.900 -10 G HA3 3.900 -10 G C 170.300 -10 G CA 45.440 -10 G N 106.430 -11 K H 9.070 -11 K HA 5.480 -11 K HB2 1.830 -11 K HB3 1.830 -11 K HD2 1.460 -11 K HD3 1.460 -11 K HE2 2.760 -11 K HE3 2.760 -11 K HG2 1.170 -11 K HG3 1.210 -11 K C 174.490 -11 K CA 55.430 -11 K CB 36.380 -11 K CD 29.580 -11 K CE 42.200 -11 K CG 23.720 -11 K N 119.630 -12 C H 8.920 -12 C HA 5.080 -12 C HB2 3.640 -12 C HB3 2.740 -12 C C 172.020 -12 C CA 56.740 -12 C CB 31.240 -12 C N 116.370 -13 V H 8.470 -13 V HA 4.990 -13 V HB 1.690 -13 V HG1 0.850 -13 V HG2 0.750 -13 V C 175.920 -13 V CA 61.460 -13 V CB 35.100 -13 V CG1 21.680 -13 V CG2 21.310 -13 V N 121.160 -14 I H 9.380 -14 I HA 5.330 -14 I HB 1.780 -14 I HD1 0.780 -14 I HG12 1.420 -14 I HG13 1.320 -14 I HG2 0.870 -14 I C 172.830 -14 I CA 58.510 -14 I CB 40.730 -14 I CD1 14.250 -14 I CG1 26.120 -14 I CG2 19.180 -14 I N 120.810 -15 D H 9.290 -15 D HA 5.270 -15 D HB2 2.780 -15 D HB3 2.190 -15 D C 176.770 -15 D CA 53.020 -15 D CB 43.980 -15 D N 123.870 -16 L H 8.890 -16 L HA 4.980 -16 L HB2 1.430 -16 L HB3 1.810 -16 L HD1 0.790 -16 L HD2 0.730 -16 L HG 1.650 -16 L C 175.690 -16 L CA 53.010 -16 L CB 45.750 -16 L CD1 25.530 -16 L CD2 23.700 -16 L CG 27.010 -16 L N 124.290 -17 N H 8.690 -17 N HA 4.630 -17 N HB2 2.730 -17 N HB3 3.110 -17 N HD21 7.130 -17 N HD22 6.840 -17 N C 175.760 -17 N CA 53.280 -17 N CB 38.480 -17 N N 122.000 -17 N ND2 111.000 -18 E H 8.790 -18 E HA 3.740 -18 E HB2 2.290 -18 E HB3 1.830 -18 E HG2 2.300 -18 E HG3 2.160 -18 E C 175.510 -18 E CA 58.300 -18 E CB 29.920 -18 E CG 39.350 -18 E N 125.420 -19 E H 8.190 -19 E HA 3.880 -19 E HB2 1.520 -19 E HB3 1.450 -19 E HG2 1.960 -19 E HG3 1.850 -19 E C 177.610 -19 E CA 57.700 -19 E CB 29.720 -19 E CG 36.320 -19 E N 117.950 -20 Y H 7.130 -20 Y HA 4.670 -20 Y HB2 2.750 -20 Y HB3 3.120 -20 Y HD1 7.160 -20 Y HD2 7.160 -20 Y HE1 6.830 -20 Y HE2 6.830 -20 Y CA 56.020 -20 Y CB 38.440 -20 Y CD1 131.810 -20 Y CE1 118.330 -20 Y N 118.400 -21 E H 10.040 -21 E HA 3.810 -21 E HB2 2.070 -21 E HB3 2.070 -21 E HG2 2.170 -21 E HG3 2.090 -21 E C 179.410 -21 E CA 60.610 -21 E CB 29.140 -21 E CG 35.670 -21 E N 130.150 -22 V H 9.540 -22 V HA 3.570 -22 V HB 1.560 -22 V HG1 -0.220 -22 V HG2 0.680 -22 V C 175.750 -22 V CA 64.440 -22 V CB 30.830 -22 V CG1 20.930 -22 V CG2 21.650 -22 V N 116.030 -23 V H 6.840 -23 V HA 3.390 -23 V HB 2.430 -23 V HG1 1.130 -23 V HG2 0.740 -23 V C 177.160 -23 V CA 67.000 -23 V CB 31.470 -23 V CG1 26.060 -23 V CG2 23.460 -23 V N 121.820 -24 K H 7.530 -24 K HA 3.850 -24 K HB2 1.800 -24 K HB3 1.980 -24 K HD2 1.550 -24 K HD3 1.660 -24 K HE2 2.880 -24 K HE3 2.880 -24 K HG2 1.400 -24 K HG3 1.620 -24 K C 180.080 -24 K CA 60.450 -24 K CB 32.600 -24 K CD 30.000 -24 K CE 42.380 -24 K CG 25.550 -24 K N 120.790 -25 L H 7.870 -25 L HA 4.100 -25 L HB2 1.510 -25 L HB3 1.310 -25 L HD1 0.720 -25 L HD2 0.730 -25 L HG 1.690 -25 L C 180.880 -25 L CA 57.410 -25 L CB 41.690 -25 L CD1 25.840 -25 L CD2 22.610 -25 L CG 27.390 -25 L N 117.930 -26 L H 8.490 -26 L HA 3.700 -26 L HB2 1.970 -26 L HB3 1.250 -26 L HD1 0.820 -26 L HD2 0.730 -26 L HG 1.740 -26 L C 179.080 -26 L CA 58.280 -26 L CB 42.460 -26 L CD1 24.410 -26 L CD2 25.670 -26 L CG 26.970 -26 L N 122.430 -27 K H 8.190 -27 K HA 3.800 -27 K HB2 1.880 -27 K HB3 2.140 -27 K HD2 1.690 -27 K HD3 1.690 -27 K HE2 2.850 -27 K HE3 2.850 -27 K HG2 1.380 -27 K HG3 1.560 -27 K C 177.730 -27 K CA 60.450 -27 K CB 33.440 -27 K CD 30.220 -27 K CE 42.120 -27 K CG 25.580 -27 K N 118.320 -28 E H 6.840 -28 E HA 4.240 -28 E HB2 2.060 -28 E HB3 2.220 -28 E HG2 2.500 -28 E HG3 2.320 -28 E C 177.540 -28 E CA 57.340 -28 E CB 30.450 -28 E CG 36.130 -28 E N 112.610 -29 K H 7.580 -29 K HA 4.410 -29 K HB2 1.580 -29 K HB3 1.800 -29 K HD2 1.600 -29 K HD3 1.410 -29 K HE2 2.860 -29 K HE3 2.860 -29 K HG2 1.470 -29 K HG3 1.010 -29 K C 175.490 -29 K CA 53.770 -29 K CB 33.500 -29 K CD 27.920 -29 K CE 42.080 -29 K CG 24.550 -29 K N 116.130 -30 I H 6.920 -30 I HA 3.940 -30 I HB 1.310 -30 I HD1 0.350 -30 I HG12 2.040 -30 I HG13 0.570 -30 I HG2 -0.120 -30 I CA 60.260 -30 I CB 39.940 -30 I CD1 14.160 -30 I CG1 30.110 -30 I CG2 15.770 -30 I N 122.770 -31 P HA 4.840 -31 P HB2 2.280 -31 P HB3 2.160 -31 P HD2 3.720 -31 P HD3 3.520 -31 P HG2 1.960 -31 P HG3 1.960 -31 P C 175.600 -31 P CA 62.690 -31 P CB 36.320 -31 P CD 50.740 -31 P CG 24.630 -32 F H 7.630 -32 F HA 4.960 -32 F HB2 3.360 -32 F HB3 3.270 -32 F HD1 7.120 -32 F HD2 7.120 -32 F HE1 7.160 -32 F HE2 7.160 -32 F HZ 7.060 -32 F C 172.130 -32 F CA 56.270 -32 F CB 40.230 -32 F CD1 133.640 -32 F CE1 130.100 -32 F CZ 127.740 -32 F N 113.550 -33 E H 8.730 -33 E HA 5.310 -33 E HB2 1.920 -33 E HB3 2.030 -33 E HG2 2.200 -33 E HG3 2.150 -33 E C 175.890 -33 E CA 54.420 -33 E CB 33.790 -33 E CG 37.030 -33 E N 119.380 -34 S H 8.960 -34 S HA 4.800 -34 S HB2 4.040 -34 S HB3 3.430 -34 S C 174.820 -34 S CA 55.800 -34 S CB 64.240 -34 S N 115.820 -35 V H 8.320 -35 V HA 4.720 -35 V HB 1.810 -35 V HG1 0.810 -35 V HG2 0.860 -35 V C 175.210 -35 V CA 61.320 -35 V CB 35.650 -35 V CG1 21.240 -35 V CG2 21.600 -35 V N 122.370 -36 V H 9.200 -36 V HA 4.000 -36 V HB 2.150 -36 V HG1 0.760 -36 V HG2 0.940 -36 V C 175.750 -36 V CA 63.870 -36 V CB 33.570 -36 V CG1 22.850 -36 V CG2 23.250 -36 V N 124.540 -37 N H 8.740 -37 N HA 5.280 -37 N HB2 2.110 -37 N HB3 1.210 -37 N HD21 6.810 -37 N HD22 6.780 -37 N C 174.300 -37 N CA 51.930 -37 N CB 41.970 -37 N N 124.560 -37 N ND2 112.900 -38 T H 8.700 -38 T HA 5.320 -38 T HB 4.300 -38 T HG2 0.970 -38 T C 175.170 -38 T CA 59.710 -38 T CB 71.300 -38 T CG2 21.550 -38 T N 112.110 -39 W H 8.490 -39 W HA 4.840 -39 W HB2 2.860 -39 W HB3 3.270 -39 W HD1 7.350 -39 W HE1 10.200 -39 W HE3 7.570 -39 W HH2 6.970 -39 W HZ2 7.310 -39 W HZ3 6.910 -39 W C 175.530 -39 W CA 57.010 -39 W CB 29.060 -39 W CD1 126.730 -39 W CE3 121.160 -39 W CH2 124.120 -39 W CZ2 114.040 -39 W CZ3 121.330 -39 W N 125.990 -39 W NE1 130.070 -40 G H 8.600 -40 G HA2 3.530 -40 G HA3 3.460 -40 G CA 47.590 -40 G N 113.890 -41 E H 7.870 -41 E HA 3.720 -41 E HB2 1.140 -41 E HB3 1.140 -41 E HG2 1.780 -41 E HG3 2.000 -41 E C 172.070 -41 E CA 55.360 -41 E CB 26.000 -41 E CG 36.990 -41 E N 128.900 -42 E H 7.160 -42 E HA 4.810 -42 E HB2 2.340 -42 E HB3 1.660 -42 E HG2 1.810 -42 E HG3 1.400 -42 E C 175.940 -42 E CA 53.830 -42 E CB 31.120 -42 E CG 32.720 -42 E N 117.550 -43 I H 8.230 -43 I HA 4.930 -43 I HB 1.560 -43 I HD1 0.560 -43 I HG12 1.710 -43 I HG13 0.930 -43 I HG2 1.000 -43 I C 174.680 -43 I CA 59.220 -43 I CB 43.250 -43 I CD1 16.190 -43 I CG1 29.310 -43 I CG2 18.100 -43 I N 125.790 -44 Y H 9.320 -44 Y HA 6.010 -44 Y HB2 2.770 -44 Y HB3 2.770 -44 Y HD1 6.570 -44 Y HD2 6.570 -44 Y HE1 6.440 -44 Y HE2 6.440 -44 Y C 174.410 -44 Y CA 55.710 -44 Y CB 42.580 -44 Y CD1 132.780 -44 Y CE1 117.960 -44 Y N 125.040 -45 F H 8.210 -45 F HA 5.090 -45 F HB2 3.190 -45 F HB3 3.130 -45 F HD1 7.000 -45 F HD2 7.000 -45 F HE1 6.960 -45 F HE2 6.960 -45 F HZ 6.850 -45 F C 173.990 -45 F CA 55.110 -45 F CB 40.770 -45 F CD1 133.580 -45 F CE1 129.220 -45 F CZ 129.130 -45 F N 114.780 -46 S H 9.520 -46 S HA 4.320 -46 S HB2 3.990 -46 S HB3 3.990 -46 S C 174.620 -46 S CA 59.930 -46 S CB 63.950 -46 S N 117.820 -47 T H 8.220 -47 T HA 4.970 -47 T HB 3.790 -47 T HG2 1.520 -47 T CA 59.130 -47 T CB 70.360 -47 T CG2 22.850 -47 T N 114.580 -48 P HA 4.580 -48 P HB2 1.720 -48 P HB3 2.190 -48 P HD2 2.020 -48 P HD3 2.580 -48 P HG2 1.520 -48 P HG3 1.120 -48 P C 176.200 -48 P CA 62.380 -48 P CB 31.740 -48 P CD 49.400 -48 P CG 27.630 -49 V H 7.460 -49 V HA 4.180 -49 V HB 1.690 -49 V HG1 0.520 -49 V HG2 0.590 -49 V C 174.330 -49 V CA 60.810 -49 V CB 34.110 -49 V CG1 20.860 -49 V CG2 23.080 -49 V N 115.470 -50 N H 8.900 -50 N HA 4.680 -50 N HB2 2.960 -50 N HB3 2.390 -50 N HD21 7.400 -50 N HD22 6.710 -50 N C 173.810 -50 N CA 51.580 -50 N CB 39.700 -50 N N 127.070 -50 N ND2 109.770 -51 V H 7.590 -51 V HA 4.150 -51 V HB 1.510 -51 V HG1 0.810 -51 V HG2 0.610 -51 V C 174.610 -51 V CA 61.250 -51 V CB 35.180 -51 V CG1 21.840 -51 V CG2 22.580 -51 V N 123.340 -52 Q H 8.340 -52 Q HA 4.090 -52 Q HB2 1.780 -52 Q HB3 2.070 -52 Q HE21 7.540 -52 Q HE22 6.420 -52 Q HG2 2.240 -52 Q HG3 2.240 -52 Q C 176.500 -52 Q CA 56.530 -52 Q CB 29.720 -52 Q CG 34.100 -52 Q N 123.340 -52 Q NE2 113.620 -53 K H 7.360 -53 K HA 3.990 -53 K HB2 1.520 -53 K HB3 1.660 -53 K HD2 1.560 -53 K HD3 1.560 -53 K HE2 2.860 -53 K HE3 2.860 -53 K HG2 1.270 -53 K HG3 1.100 -53 K C 176.270 -53 K CA 56.930 -53 K CB 32.970 -53 K CD 29.500 -53 K CE 42.070 -53 K CG 24.700 -53 K N 120.610 -54 M H 8.800 -54 M HA 4.450 -54 M HB2 2.190 -54 M HB3 1.190 -54 M HE 2.000 -54 M HG2 2.560 -54 M HG3 2.270 -54 M C 174.890 -54 M CA 54.500 -54 M CB 36.880 -54 M CE 17.800 -54 M CG 32.320 -54 M N 125.390 -55 E H 9.770 -55 E HA 4.030 -55 E HB2 1.730 -55 E HB3 2.050 -55 E HG2 2.230 -55 E HG3 2.720 -55 E C 177.190 -55 E CA 59.880 -55 E CB 29.580 -55 E CG 37.170 -55 E N 124.920 -56 N H 8.370 -56 N HA 5.160 -56 N HB2 2.960 -56 N HB3 2.420 -56 N HD21 8.120 -56 N HD22 7.090 -56 N CA 50.650 -56 N CB 39.540 -56 N N 116.270 -56 N ND2 112.570 -57 P HA 4.850 -57 P HB2 1.960 -57 P HB3 1.830 -57 P HD2 3.520 -57 P HD3 3.270 -57 P HG2 2.190 -57 P HG3 2.010 -57 P C 179.020 -57 P CA 62.600 -57 P CB 32.170 -57 P CD 49.540 -57 P CG 27.180 -58 R H 9.450 -58 R HA 4.640 -58 R HB2 1.950 -58 R HB3 1.530 -58 R HD2 3.220 -58 R HD3 3.300 -58 R HE 6.880 -58 R HG2 1.670 -58 R HG3 1.590 -58 R C 175.690 -58 R CA 54.180 -58 R CB 34.180 -58 R CD 43.070 -58 R CG 26.480 -58 R N 123.360 -58 R NE 85.760 -59 E H 8.690 -59 E HA 4.100 -59 E HB2 2.070 -59 E HB3 1.790 -59 E HG2 2.080 -59 E HG3 2.220 -59 E C 175.470 -59 E CA 56.440 -59 E CB 31.050 -59 E CG 37.550 -59 E N 120.190 -60 V H 7.300 -60 V HA 4.470 -60 V HB 1.800 -60 V HG1 0.810 -60 V HG2 0.770 -60 V C 175.160 -60 V CA 61.030 -60 V CB 35.030 -60 V CG1 21.940 -60 V CG2 21.170 -60 V N 118.050 -61 V H 8.060 -61 V HA 4.540 -61 V HB 2.230 -61 V HG1 -0.700 -61 V HG2 0.040 -61 V C 173.140 -61 V CA 58.790 -61 V CB 33.440 -61 V CG1 16.610 -61 V CG2 21.590 -61 V N 118.300 -62 E H 8.620 -62 E HA 4.540 -62 E HB2 1.940 -62 E HB3 1.660 -62 E HG2 2.220 -62 E HG3 2.100 -62 E C 176.610 -62 E CA 53.610 -62 E CB 32.330 -62 E CG 36.150 -62 E N 118.730 -63 I H 8.520 -63 I HA 3.270 -63 I HB 1.670 -63 I HD1 0.820 -63 I HG12 1.600 -63 I HG13 0.730 -63 I HG2 0.880 -63 I C 178.200 -63 I CA 64.380 -63 I CB 37.650 -63 I CD1 13.520 -63 I CG1 29.530 -63 I CG2 17.740 -63 I N 120.980 -64 G H 9.090 -64 G HA2 4.770 -64 G HA3 3.560 -64 G C 173.550 -64 G CA 45.330 -64 G N 117.010 -65 D H 8.340 -65 D HA 4.910 -65 D HB2 2.360 -65 D HB3 2.980 -65 D C 175.440 -65 D CA 56.600 -65 D CB 41.950 -65 D N 122.280 -66 V H 7.580 -66 V HA 5.080 -66 V HB 1.380 -66 V HG1 1.030 -66 V HG2 0.870 -66 V C 176.430 -66 V CA 60.210 -66 V CB 33.760 -66 V CG1 21.050 -66 V CG2 22.160 -66 V N 118.000 -67 G H 9.590 -67 G HA2 5.900 -67 G HA3 3.200 -67 G C 172.000 -67 G CA 43.550 -67 G N 112.110 -68 Y H 9.150 -68 Y HA 5.810 -68 Y HB2 2.760 -68 Y HB3 2.760 -68 Y C 174.120 -68 Y CA 55.870 -68 Y CB 42.140 -68 Y N 120.650 -69 W H 9.210 -69 W HA 5.270 -69 W HB2 2.800 -69 W HB3 3.020 -69 W HD1 7.270 -69 W HE1 10.280 -69 W HH2 6.780 -69 W HZ2 7.100 -69 W HZ3 6.620 -69 W CA 53.360 -69 W CB 30.410 -69 W CD1 126.870 -69 W CH2 125.180 -69 W CZ2 114.650 -69 W CZ3 121.990 -69 W N 132.820 -69 W NE1 132.320 -70 P HA 3.920 -70 P HB2 2.510 -70 P HB3 1.900 -70 P HD2 4.640 -70 P HD3 3.610 -70 P HG2 2.120 -70 P HG3 2.300 -70 P CA 66.730 -70 P CB 30.030 -70 P CD 51.430 -70 P CG 27.570 -71 P HA 3.720 -71 P HB2 1.620 -71 P HB3 -0.320 -71 P HD2 0.790 -71 P HD3 3.000 -71 P HG2 1.410 -71 P HG3 1.120 -71 P CA 65.780 -71 P CB 30.590 -71 P CD 49.020 -71 P CG 28.130 -72 G HA2 4.270 -72 G HA3 3.170 -72 G C 173.480 -72 G CA 44.320 -73 K H 7.990 -73 K HA 3.570 -73 K HB2 2.280 -73 K HB3 1.940 -73 K HD2 1.500 -73 K HD3 1.500 -73 K HE2 2.790 -73 K HE3 2.790 -73 K HG2 1.300 -73 K HG3 1.300 -73 K C 177.680 -73 K CA 57.760 -73 K CB 29.370 -73 K CD 29.970 -73 K CE 42.140 -73 K CG 25.520 -73 K N 122.180 -74 A H 6.970 -74 A HA 5.120 -74 A HB 1.290 -74 A C 177.750 -74 A CA 51.870 -74 A CB 23.060 -74 A N 119.450 -75 L H 8.030 -75 L HA 4.840 -75 L HB2 0.750 -75 L HB3 0.750 -75 L HD1 0.870 -75 L HD2 0.810 -75 L HG 1.540 -75 L C 175.800 -75 L CA 53.970 -75 L CB 43.830 -75 L CD1 25.340 -75 L CD2 25.130 -75 L CG 27.780 -75 L N 123.450 -76 C H 8.810 -76 C HA 5.180 -76 C HB2 2.150 -76 C HB3 2.300 -76 C C 173.340 -76 C CA 55.820 -76 C CB 31.890 -76 C N 118.620 -77 L H 9.620 -77 L HA 4.740 -77 L HB2 1.910 -77 L HB3 1.490 -77 L HD1 1.010 -77 L HD2 0.890 -77 L HG 1.660 -77 L C 175.300 -77 L CA 53.480 -77 L CB 44.030 -77 L CD1 26.190 -77 L CD2 25.690 -77 L CG 28.370 -77 L N 123.810 -78 F H 7.930 -78 F HA 4.810 -78 F HB2 2.740 -78 F HB3 3.160 -78 F HD1 7.120 -78 F HD2 7.120 -78 F HE1 6.740 -78 F HE2 6.740 -78 F HZ 6.830 -78 F C 175.090 -78 F CA 58.110 -78 F CB 39.580 -78 F CD1 132.800 -78 F CE1 129.980 -78 F CZ 128.520 -78 F N 120.790 -79 F H 8.040 -79 F HA 5.030 -79 F HB2 2.500 -79 F HB3 3.440 -79 F HD1 6.810 -79 F HD2 6.810 -79 F HE1 6.940 -79 F HE2 6.940 -79 F HZ 7.050 -79 F C 172.330 -79 F CA 55.600 -79 F CB 38.980 -79 F CD1 133.400 -79 F CE1 130.430 -79 F CZ 129.560 -79 F N 119.710 -80 G H 7.490 -80 G HA2 4.280 -80 G HA3 3.650 -80 G C 171.090 -80 G CA 45.310 -80 G N 110.680 -81 K H 8.190 -81 K HA 4.000 -81 K HB2 1.560 -81 K HB3 1.560 -81 K HD2 1.460 -81 K HD3 1.520 -81 K HE2 2.760 -81 K HE3 2.760 -81 K HG2 1.210 -81 K HG3 1.370 -81 K C 177.790 -81 K CA 57.700 -81 K CB 33.270 -81 K CD 29.680 -81 K CE 42.250 -81 K CG 25.820 -81 K N 117.930 -82 T H 8.080 -82 T HA 4.420 -82 T HB 3.800 -82 T HG2 1.180 -82 T CA 59.200 -82 T CB 68.280 -82 T CG2 21.280 -82 T N 114.280 -83 P HA 4.090 -83 P HB2 2.130 -83 P HB3 2.130 -83 P HD2 2.690 -83 P HD3 2.690 -83 P HG2 1.280 -83 P HG3 1.280 -83 P CA 63.720 -83 P CB 32.140 -83 P CD 49.970 -83 P CG 27.520 -84 M HA 4.220 -84 M HB2 2.010 -84 M HB3 1.840 -84 M HE 2.040 -84 M HG2 2.450 -84 M HG3 2.510 -84 M C 176.180 -84 M CA 55.850 -84 M CB 33.040 -84 M CE 17.140 -84 M CG 32.730 -85 S H 7.260 -85 S HA 4.400 -85 S HB2 3.720 -85 S HB3 3.860 -85 S C 173.640 -85 S CA 58.200 -85 S CB 64.260 -85 S N 112.040 -86 D H 8.520 -86 D HA 4.690 -86 D HB2 2.620 -86 D HB3 2.580 -86 D C 176.120 -86 D CA 54.120 -86 D CB 41.330 -86 D N 123.990 -87 D H 8.410 -87 D HA 4.530 -87 D HB2 2.570 -87 D HB3 2.620 -87 D C 175.530 -87 D CA 54.840 -87 D CB 41.550 -87 D N 119.570 -88 K H 7.870 -88 K HA 4.370 -88 K HB2 1.620 -88 K HB3 1.730 -88 K HD2 1.500 -88 K HD3 1.560 -88 K HE2 2.850 -88 K HE3 2.850 -88 K HG2 1.300 -88 K HG3 1.200 -88 K C 175.130 -88 K CA 54.550 -88 K CB 34.020 -88 K CD 29.520 -88 K CE 42.190 -88 K CG 23.990 -88 K N 118.980 -89 I H 8.600 -89 I HA 3.870 -89 I HB 1.710 -89 I HD1 0.560 -89 I HG12 1.380 -89 I HG13 0.680 -89 I HG2 0.550 -89 I C 174.740 -89 I CA 61.860 -89 I CB 36.370 -89 I CD1 13.530 -89 I CG1 27.300 -89 I CG2 19.010 -89 I N 122.180 -90 Q H 8.020 -90 Q HA 5.030 -90 Q HB2 1.880 -90 Q HB3 1.580 -90 Q HE21 7.120 -90 Q HE22 6.660 -90 Q HG2 2.180 -90 Q HG3 2.330 -90 Q CA 52.080 -90 Q CB 32.020 -90 Q CG 34.140 -90 Q N 127.100 -90 Q NE2 109.820 -91 P HA 4.510 -91 P HB2 2.040 -91 P HB3 2.200 -91 P HD2 3.740 -91 P HD3 3.050 -91 P HG2 1.480 -91 P HG3 1.670 -91 P C 175.470 -91 P CA 61.650 -91 P CB 32.830 -91 P CD 50.150 -91 P CG 26.880 -92 A H 8.010 -92 A HA 3.930 -92 A HB 0.800 -92 A CA 55.240 -92 A CB 18.810 -92 A N 122.090 -93 S H 7.390 -93 S HA 4.220 -93 S HB2 4.080 -93 S HB3 4.030 -93 S C 171.930 -93 S CA 57.210 -93 S CB 63.590 -93 S N 105.880 -94 A H 8.280 -94 A HA 4.110 -94 A HB 1.190 -94 A C 177.410 -94 A CA 53.780 -94 A CB 19.190 -94 A N 118.640 -95 V H 7.890 -95 V HA 5.040 -95 V HB 1.830 -95 V HG1 1.090 -95 V HG2 0.750 -95 V C 174.320 -95 V CA 57.480 -95 V CB 35.080 -95 V CG1 22.520 -95 V CG2 19.390 -95 V N 109.080 -96 N H 9.180 -96 N HA 4.900 -96 N HB2 3.170 -96 N HB3 2.600 -96 N HD21 6.660 -96 N HD22 6.800 -96 N C 176.860 -96 N CA 50.760 -96 N CB 39.610 -96 N N 121.920 -96 N ND2 106.890 -97 V H 8.500 -97 V HA 4.420 -97 V HB 2.150 -97 V HG1 1.030 -97 V HG2 0.890 -97 V C 176.710 -97 V CA 66.000 -97 V CB 30.520 -97 V CG1 21.070 -97 V CG2 24.320 -97 V N 130.340 -98 I H 8.130 -98 I HA 4.630 -98 I HB 2.160 -98 I HD1 0.680 -98 I HG12 0.980 -98 I HG13 0.980 -98 I HG2 0.470 -98 I C 174.530 -98 I CA 61.210 -98 I CB 39.780 -98 I CD1 14.720 -98 I CG1 25.450 -98 I CG2 17.060 -98 I N 120.170 -99 G H 7.670 -99 G HA2 4.640 -99 G HA3 4.430 -99 G C 172.670 -99 G CA 46.880 -99 G N 107.900 -100 K H 8.350 -100 K HA 5.540 -100 K HB2 1.700 -100 K HB3 1.790 -100 K HD2 1.460 -100 K HD3 1.460 -100 K HE2 2.770 -100 K HE3 2.770 -100 K HG2 0.720 -100 K HG3 0.720 -100 K C 176.000 -100 K CA 54.120 -100 K CB 37.870 -100 K CD 29.620 -100 K CE 42.300 -100 K CG 24.840 -100 K N 120.400 -101 I H 9.540 -101 I HA 4.180 -101 I HB 1.790 -101 I HD1 0.850 -101 I HG12 0.840 -101 I HG13 1.750 -101 I HG2 0.810 -101 I C 176.270 -101 I CA 62.910 -101 I CB 39.180 -101 I CD1 15.220 -101 I CG1 28.330 -101 I CG2 18.370 -101 I N 124.720 -102 V H 8.730 -102 V HA 4.590 -102 V HB 2.290 -102 V HG1 0.940 -102 V HG2 0.720 -102 V C 175.990 -102 V CA 62.000 -102 V CB 33.280 -102 V CG1 22.660 -102 V CG2 19.290 -102 V N 122.090 -103 E H 7.910 -103 E HA 4.660 -103 E HB2 1.790 -103 E HB3 1.990 -103 E HG2 2.270 -103 E HG3 2.150 -103 E C 176.780 -103 E CA 56.520 -103 E CB 34.150 -103 E CG 36.670 -103 E N 121.420 -104 G H 8.930 -104 G HA2 4.340 -104 G HA3 3.930 -104 G C 175.490 -104 G CA 46.590 -104 G N 111.810 -105 L H 8.160 -105 L HA 3.700 -105 L HB2 1.700 -105 L HB3 1.570 -105 L HD1 0.900 -105 L HD2 0.990 -105 L HG 1.630 -105 L C 179.510 -105 L CA 59.370 -105 L CB 42.720 -105 L CD1 25.720 -105 L CD2 25.430 -105 L CG 27.110 -105 L N 122.060 -106 E H 8.940 -106 E HA 3.980 -106 E HB2 1.990 -106 E HB3 1.930 -106 E HG2 2.290 -106 E HG3 2.290 -106 E C 178.380 -106 E CA 58.690 -106 E CB 28.890 -106 E CG 36.260 -106 E N 114.530 -107 D H 7.540 -107 D HA 4.340 -107 D HB2 2.870 -107 D HB3 2.420 -107 D C 178.450 -107 D CA 55.750 -107 D CB 41.160 -107 D N 120.290 -108 L H 7.120 -108 L HA 3.360 -108 L HB2 0.740 -108 L HB3 -0.020 -108 L HD1 0.770 -108 L HD2 0.420 -108 L HG 1.710 -108 L C 178.180 -108 L CA 56.970 -108 L CB 38.420 -108 L CD1 27.660 -108 L CD2 22.310 -108 L CG 26.320 -108 L N 118.220 -109 K H 7.180 -109 K HA 3.880 -109 K HB2 1.720 -109 K HB3 1.840 -109 K HD2 1.680 -109 K HD3 1.720 -109 K HE2 2.880 -109 K HE3 3.000 -109 K HG2 1.470 -109 K HG3 1.330 -109 K C 176.910 -109 K CA 57.760 -109 K CB 32.160 -109 K CD 29.480 -109 K CE 42.140 -109 K CG 25.180 -109 K N 115.750 -110 K H 7.360 -110 K HA 4.020 -110 K HB2 1.660 -110 K HB3 1.510 -110 K HD2 1.550 -110 K HD3 1.670 -110 K HE2 2.860 -110 K HE3 2.860 -110 K HG2 1.270 -110 K HG3 1.090 -110 K C 176.150 -110 K CA 56.520 -110 K CB 32.940 -110 K CD 29.800 -110 K CE 42.080 -110 K CG 24.740 -110 K N 117.390 -111 I H 6.630 -111 I HA 3.530 -111 I HB 1.490 -111 I HD1 -0.020 -111 I HG12 -0.070 -111 I HG13 1.080 -111 I HG2 0.320 -111 I C 176.440 -111 I CA 59.920 -111 I CB 34.920 -111 I CD1 10.950 -111 I CG1 27.170 -111 I CG2 18.820 -111 I N 117.670 -112 K H 8.390 -112 K HA 4.360 -112 K HB2 1.790 -112 K HB3 1.730 -112 K HD2 1.590 -112 K HD3 1.600 -112 K HE2 2.920 -112 K HE3 2.770 -112 K HG2 1.430 -112 K HG3 1.480 -112 K C 176.010 -112 K CA 54.400 -112 K CB 33.910 -112 K CD 28.480 -112 K CE 42.380 -112 K CG 24.740 -112 K N 128.910 -113 D H 8.100 -113 D HA 4.030 -113 D HB2 2.770 -113 D HB3 2.480 -113 D C 177.890 -113 D CA 56.630 -113 D CB 42.010 -113 D N 119.710 -114 G H 8.630 -114 G HA2 4.230 -114 G HA3 3.550 -114 G C 174.900 -114 G CA 45.380 -114 G N 113.840 -115 E H 7.350 -115 E HA 4.110 -115 E HB2 1.770 -115 E HB3 2.250 -115 E HG2 2.830 -115 E HG3 2.140 -115 E C 176.100 -115 E CA 58.150 -115 E CB 30.870 -115 E CG 38.280 -115 E N 120.110 -116 K H 9.110 -116 K HA 4.530 -116 K HB2 1.690 -116 K HB3 1.560 -116 K HD2 1.600 -116 K HD3 1.600 -116 K HE2 2.760 -116 K HE3 2.870 -116 K HG2 1.350 -116 K HG3 1.560 -116 K C 176.310 -116 K CA 56.790 -116 K CB 33.330 -116 K CD 29.230 -116 K CE 42.280 -116 K CG 25.330 -116 K N 122.470 -117 V H 7.860 -117 V HA 4.670 -117 V HB 1.240 -117 V HG1 -0.430 -117 V HG2 -0.510 -117 V C 171.890 -117 V CA 57.410 -117 V CB 34.590 -117 V CG1 17.200 -117 V CG2 22.030 -117 V N 119.610 -118 A H 8.310 -118 A HA 4.510 -118 A HB 1.200 -118 A C 174.920 -118 A CA 50.340 -118 A CB 20.220 -118 A N 130.860 -119 V H 8.290 -119 V HA 4.100 -119 V HB 0.720 -119 V HG1 0.040 -119 V HG2 0.260 -119 V C 175.580 -119 V CA 61.540 -119 V CB 31.420 -119 V CG1 21.250 -119 V CG2 21.870 -119 V N 123.830 -120 R H 8.600 -120 R HA 4.530 -120 R HB2 1.670 -120 R HB3 1.730 -120 R HD2 2.960 -120 R HD3 2.960 -120 R HE 7.270 -120 R HG2 1.320 -120 R HG3 1.390 -120 R C 175.520 -120 R CA 53.710 -120 R CB 34.330 -120 R CD 43.880 -120 R CG 26.320 -120 R N 124.360 -120 R NE 84.580 -121 F H 8.590 -121 F HA 4.590 -121 F HB2 3.330 -121 F HB3 2.770 -121 F HD1 7.320 -121 F HD2 7.320 -121 F HE1 7.390 -121 F HE2 7.390 -121 F HZ 7.660 -121 F C 176.690 -121 F CA 60.340 -121 F CB 38.690 -121 F CD1 131.450 -121 F CE1 131.690 -121 F CZ 130.350 -121 F N 120.780 -122 A H 7.900 -122 A HA 4.300 -122 A HB 1.290 -122 A C 177.690 -122 A CA 52.020 -122 A CB 19.840 -122 A N 124.490 -123 S H 8.680 -123 S HA 4.370 -123 S HB2 3.860 -123 S HB3 3.840 -123 S C 173.890 -123 S CA 58.720 -123 S CB 63.840 -123 S N 118.000 -124 S H 7.870 -124 S HA 4.190 -124 S HB2 3.780 -124 S HB3 3.780 -124 S CA 59.830 -124 S CB 64.740 -124 S N 123.130 - -S2 -1 0.836596845555 M -2 0.836473013791 R -3 0.832885307083 V -4 0.841929096971 E -5 0.848180451788 L -6 0.860011298887 L -7 0.858451242667 F -8 0.856299768792 E -9 0.849651834596 S -10 0.857526872272 G -11 0.871307387873 K -12 0.893733986184 C -13 0.900215252881 V -14 0.90697326198 I -15 0.873255656795 D -16 0.848115855139 L -17 0.809650532117 N -18 0.824256781482 E -19 0.849927673333 E -20 0.892765139968 Y -21 0.913130364383 E -22 0.914445863466 V -23 0.915959204352 V -24 0.909847055008 K -25 0.90115105189 L -26 0.888475963681 L -27 0.876957744388 K -28 0.85954532393 E -29 0.844633804295 K -30 0.843614291472 I -31 0.861296147129 P -32 0.878568482426 F -33 0.873872324406 E -34 0.84305911087 S -35 0.81722891247 V -36 0.812692489279 V -37 0.824317543333 N -38 0.839432469703 T -39 0.847977194944 W -40 0.865325535424 G -41 0.882178268266 E -42 0.898162283029 E -43 0.908998909765 I -44 0.907900609965 Y -45 0.878826152435 F -46 0.811408470832 S -47 0.775832564329 T -48 0.761831235251 P -49 0.788918617842 V -50 0.778832646886 N -51 0.756500730866 V -52 0.719970110184 Q -53 0.744600705903 K -54 0.78607271497 M -55 0.848030660699 E -56 0.847959137614 N -57 0.833825542827 P -58 0.813093714085 R -59 0.81783612693 E -60 0.839611184997 V -61 0.871164306417 V -62 0.875203698757 E -63 0.870500330033 I -64 0.858897051534 G -65 0.873874474002 D -66 0.893782239723 V -67 0.916506918595 G -68 0.921261625675 Y -69 0.915575848873 W -70 0.902947528094 P -71 0.878062993319 P -72 0.86137239747 G -73 0.855824152648 K -74 0.866403018042 A -75 0.873555689521 L -76 0.863515679228 C -77 0.856142980369 L -78 0.842065145679 F -79 0.84765353492 F -80 0.813516892165 G -81 0.773531632482 K -82 0.706362792924 T -83 0.68433936695 P -84 0.675821536622 M -85 0.701240514707 S -86 0.7271646588 D -87 0.756506365425 D -88 0.789475970409 K -89 0.8049708269 I -90 0.830330187408 Q -91 0.839480184775 P -92 0.850749807819 A -93 0.865055430915 S -94 0.876250020117 A -95 0.895523613599 V -96 0.87968099864 N -97 0.875126851634 V -98 0.868354425396 I -99 0.874726320892 G -100 0.861549294791 K -101 0.80763198107 I -102 0.772966359803 V -103 0.772070657929 E -104 0.818108010864 G -105 0.867680205898 L -106 0.892842819951 E -107 0.899205691273 D -108 0.881519598218 L -109 0.857718760988 K -110 0.829876442535 K -111 0.837024153142 I -112 0.840906344821 K -113 0.856294611939 D -114 0.801183637681 G -115 0.802676123792 E -116 0.807601200256 K -117 0.863997958372 V -118 0.845599358789 A -119 0.807601189274 V -120 0.762021074554 R -121 0.714356343655 F -122 0.67357448561 A -123 0.629061303054 S -124 0.614620560456 S - -pH -6.00 diff --git a/train_model/shifts/A025_bmr15089.tab b/train_model/shifts/A025_bmr15089.tab deleted file mode 100644 index bf1fd61..0000000 --- a/train_model/shifts/A025_bmr15089.tab +++ /dev/null @@ -1,1356 +0,0 @@ -DATA SEQUENCE MVNFKDKSMPTAIEKALDFIGGMNTSASVPHSMDESTAKGILKYLHDLGVPVSPEVVVARGEQEGWNPEFTKKVAGWAEKVASGNRILIKNPEYFSTYMQEQLKELVLE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 M C 172.330 -2 V HA 4.060 -2 V HB 1.920 -2 V HG1 0.880 -2 V HG2 0.750 -2 V C 175.130 -2 V CA 62.290 -2 V CB 32.690 -2 V CG1 20.690 -2 V CG2 20.990 -3 N H 8.560 -3 N HA 4.680 -3 N HB2 2.760 -3 N HB3 2.670 -3 N HD21 7.600 -3 N HD22 6.900 -3 N C 174.930 -3 N CA 52.790 -3 N CB 39.190 -3 N N 123.120 -3 N ND2 112.800 -4 F H 8.330 -4 F HA 4.540 -4 F HB2 2.980 -4 F HB3 3.120 -4 F HD1 7.230 -4 F HD2 7.230 -4 F HE1 7.310 -4 F HE2 7.310 -4 F HZ 7.270 -4 F C 175.730 -4 F CA 58.190 -4 F CB 39.490 -4 F CD1 131.690 -4 F CD2 131.690 -4 F CE1 131.490 -4 F CE2 131.490 -4 F CZ 129.890 -4 F N 121.420 -5 K H 8.240 -5 K HA 4.220 -5 K HB2 1.770 -5 K HB3 1.710 -5 K HG2 1.320 -5 K HG3 1.320 -5 K HD2 1.650 -5 K HD3 1.650 -5 K HE2 2.980 -5 K HE3 2.980 -5 K C 176.030 -5 K CA 56.490 -5 K CB 32.890 -5 K CG 24.690 -5 K CD 28.990 -5 K CE 42.090 -5 K N 122.020 -6 D H 8.180 -6 D HA 4.530 -6 D HB2 2.730 -6 D HB3 2.620 -6 D C 176.230 -6 D CA 54.390 -6 D CB 41.290 -6 D N 120.820 -7 K H 8.270 -7 K HA 4.310 -7 K HB2 1.750 -7 K HB3 1.900 -7 K HG2 1.440 -7 K HG3 1.440 -7 K HD2 1.660 -7 K HD3 1.660 -7 K HE2 2.990 -7 K HE3 2.990 -7 K C 176.530 -7 K CA 56.290 -7 K CB 32.590 -7 K CG 24.590 -7 K CD 28.990 -7 K CE 42.090 -7 K N 121.520 -8 S H 8.360 -8 S HA 4.390 -8 S HB2 3.850 -8 S HB3 3.850 -8 S C 174.130 -8 S CA 58.590 -8 S CB 63.790 -8 S N 116.420 -9 M H 8.310 -9 M HA 4.750 -9 M HB2 1.990 -9 M HB3 1.990 -9 M HG2 2.510 -9 M HG3 2.510 -9 M C 173.730 -9 M CA 53.390 -9 M CB 33.090 -9 M CG 31.590 -9 M N 123.020 -10 P HA 4.540 -10 P HB2 2.280 -10 P HB3 1.750 -10 P HG2 1.960 -10 P HG3 1.960 -10 P HD2 3.600 -10 P HD3 3.910 -10 P CA 62.990 -10 P CB 32.090 -10 P CG 27.590 -10 P CD 50.790 -11 T H 8.520 -11 T HA 4.190 -11 T HB 4.390 -11 T HG2 1.310 -11 T C 176.630 -11 T CA 63.390 -11 T CB 69.590 -11 T CG2 22.690 -12 A H 9.180 -12 A HA 3.960 -12 A HB 1.310 -12 A C 178.530 -12 A CA 55.490 -12 A CB 19.090 -12 A N 122.020 -13 I H 7.180 -13 I HA 3.520 -13 I HB 1.810 -13 I HG12 1.570 -13 I HG13 1.030 -13 I HG2 0.940 -13 I HD1 0.860 -13 I C 177.130 -13 I CA 64.690 -13 I CB 37.590 -13 I CG1 29.590 -13 I CG2 17.790 -13 I CD1 13.190 -13 I N 114.520 -14 E H 7.410 -14 E HA 3.820 -14 E HB2 2.050 -14 E HB3 2.050 -14 E HG2 2.230 -14 E HG3 2.170 -14 E C 178.430 -14 E CA 59.590 -14 E CB 29.290 -14 E CG 36.290 -14 E N 119.020 -15 K H 8.020 -15 K HA 3.930 -15 K HB2 1.710 -15 K HB3 1.580 -15 K HG2 1.060 -15 K HG3 0.830 -15 K HD2 1.500 -15 K HD3 1.500 -15 K HE2 2.730 -15 K HE3 2.630 -15 K C 177.730 -15 K CA 56.890 -15 K CB 30.790 -15 K CG 23.390 -15 K CD 27.290 -15 K CE 41.590 -15 K N 117.620 -16 A H 8.050 -16 A HA 4.010 -16 A HB 1.530 -16 A C 179.630 -16 A CA 55.790 -16 A CB 18.990 -16 A N 120.820 -17 L H 8.260 -17 L HA 4.220 -17 L HB2 2.170 -17 L HB3 1.420 -17 L HG 1.990 -17 L HD1 0.800 -17 L HD2 0.910 -17 L C 179.730 -17 L CA 57.790 -17 L CB 40.990 -17 L CG 26.690 -17 L CD1 26.390 -17 L CD2 22.490 -17 L N 115.720 -18 D H 8.480 -18 D HA 4.520 -18 D HB2 2.660 -18 D HB3 2.660 -18 D C 180.530 -18 D CA 57.190 -18 D CB 39.590 -18 D N 122.720 -19 F H 8.470 -19 F HA 4.740 -19 F HB2 3.100 -19 F HB3 3.650 -19 F HD1 7.290 -19 F HD2 7.290 -19 F HE1 7.370 -19 F HE2 7.370 -19 F HZ 7.210 -19 F C 180.630 -19 F CA 58.490 -19 F CB 38.190 -19 F CD1 130.390 -19 F CD2 130.390 -19 F CE1 130.990 -19 F CE2 130.990 -19 F CZ 129.390 -19 F N 120.020 -20 I H 8.410 -20 I HA 4.000 -20 I HB 2.080 -20 I HG12 1.010 -20 I HG13 2.160 -20 I HG2 0.830 -20 I HD1 0.910 -20 I C 177.230 -20 I CA 64.890 -20 I CB 38.090 -20 I CG1 29.690 -20 I CG2 18.090 -20 I CD1 12.390 -20 I N 122.320 -21 G H 8.870 -21 G HA2 4.190 -21 G HA3 3.730 -21 G C 174.830 -21 G CA 46.890 -21 G N 105.520 -22 G H 7.560 -22 G HA2 4.390 -22 G HA3 3.780 -22 G C 175.030 -22 G CA 44.990 -22 G N 106.120 -23 M H 7.540 -23 M HA 4.440 -23 M HB2 2.140 -23 M HB3 1.980 -23 M HG2 2.990 -23 M HG3 2.460 -23 M C 174.330 -23 M CA 55.990 -23 M CB 31.290 -23 M CG 34.290 -23 M N 120.620 -24 N H 8.250 -24 N HA 4.730 -24 N HB2 2.560 -24 N HB3 2.810 -24 N HD21 7.640 -24 N HD22 6.880 -24 N C 175.930 -24 N CA 52.590 -24 N CB 36.090 -24 N N 116.920 -24 N ND2 112.300 -25 T H 7.330 -25 T HA 3.450 -25 T HB 3.420 -25 T HG2 0.030 -25 T C 173.930 -25 T CA 61.790 -25 T CB 68.990 -25 T CG2 20.690 -25 T N 113.920 -26 S H 7.780 -26 S HA 4.520 -26 S HB2 3.900 -26 S HB3 4.030 -26 S C 174.630 -26 S CA 58.690 -26 S CB 63.930 -26 S N 114.500 -27 A H 7.170 -27 A HA 4.280 -27 A HB 1.360 -27 A C 176.030 -27 A CA 52.290 -27 A CB 20.090 -28 S H 8.220 -28 S HA 4.230 -28 S HB2 3.890 -28 S HB3 3.890 -28 S C 174.130 -28 S CA 59.790 -28 S CB 63.390 -28 S N 114.520 -29 V H 7.520 -29 V HA 4.320 -29 V HB 2.000 -29 V HG1 0.920 -29 V HG2 0.900 -29 V C 173.630 -29 V CA 59.190 -29 V CB 33.090 -29 V CG1 20.890 -29 V CG2 20.790 -29 V N 119.520 -30 P HA 4.630 -30 P HB2 2.370 -30 P HB3 2.070 -30 P HG2 1.930 -30 P HG3 1.930 -30 P HD2 3.770 -30 P HD3 3.730 -30 P CA 62.890 -30 P CB 31.790 -30 P CG 27.290 -30 P CD 50.590 -31 H H 9.380 -31 H HA 4.550 -31 H HB2 3.280 -31 H HB3 3.280 -31 H HD2 7.290 -31 H CA 56.190 -31 H CB 30.490 -31 H CD2 119.190 -32 S H 8.800 -32 S HA 4.240 -32 S HB2 3.960 -32 S HB3 3.960 -32 S CA 61.690 -32 S CB 63.190 -33 M HE 1.960 -33 M C 177.730 -33 M CE 18.690 -34 D H 7.360 -34 D HA 4.600 -34 D HB2 2.960 -34 D HB3 3.120 -34 D C 177.130 -34 D CA 56.690 -34 D CB 40.590 -34 D N 122.520 -35 E H 8.710 -35 E HA 3.720 -35 E HB2 1.970 -35 E HB3 2.060 -35 E HG2 1.330 -35 E HG3 1.640 -35 E C 178.030 -35 E CA 59.290 -35 E CB 28.790 -35 E CG 35.090 -35 E N 120.520 -36 S H 8.110 -36 S HA 4.000 -36 S HB2 4.080 -36 S HB3 4.080 -36 S C 176.530 -36 S CA 63.190 -36 S CB 63.190 -36 S N 113.020 -37 T H 8.090 -37 T HA 3.660 -37 T HB 4.240 -37 T HG2 1.160 -37 T C 175.330 -37 T CA 67.790 -37 T CB 67.990 -37 T CG2 22.000 -37 T N 119.120 -38 A H 9.100 -38 A HA 3.850 -38 A HB 1.570 -38 A C 179.130 -38 A CA 55.690 -38 A CB 17.890 -38 A N 122.720 -39 K H 8.090 -39 K HA 3.550 -39 K HB2 1.570 -39 K HB3 1.320 -39 K HG2 0.890 -39 K HG3 0.320 -39 K HD2 1.080 -39 K HD3 1.080 -39 K HE2 1.820 -39 K HE3 1.010 -39 K C 177.830 -39 K CA 61.090 -39 K CB 33.990 -39 K CG 27.190 -39 K CD 30.090 -39 K CE 39.790 -39 K N 114.620 -40 G H 7.890 -40 G HA2 3.490 -40 G HA3 3.400 -40 G C 175.530 -40 G CA 46.990 -40 G N 105.720 -41 I H 7.990 -41 I HA 3.070 -41 I HB 1.910 -41 I HG12 1.630 -41 I HG13 0.730 -41 I HG2 0.970 -41 I HD1 0.930 -41 I C 176.830 -41 I CA 65.490 -41 I CB 38.690 -41 I CG1 30.190 -41 I CG2 17.890 -41 I CD1 15.790 -41 I N 122.620 -42 L H 7.980 -42 L HA 4.000 -42 L HB2 1.980 -42 L HB3 1.330 -42 L HG 2.090 -42 L HD1 0.890 -42 L HD2 0.840 -42 L C 180.430 -42 L CA 57.790 -42 L CB 42.190 -42 L CG 26.390 -42 L CD1 25.990 -42 L CD2 21.890 -42 L N 116.720 -43 K H 8.750 -43 K HA 3.920 -43 K HB2 1.700 -43 K HB3 2.010 -43 K HG2 1.530 -43 K HG3 1.530 -43 K HD2 1.760 -43 K HD3 1.600 -43 K HE2 3.100 -43 K HE3 3.100 -43 K C 176.830 -43 K CA 59.490 -43 K CB 32.790 -43 K CG 24.990 -43 K CD 29.190 -43 K CE 42.290 -43 K N 121.220 -44 Y H 8.350 -44 Y HA 4.350 -44 Y HB2 3.450 -44 Y HB3 3.020 -44 Y HD1 7.190 -44 Y HD2 7.190 -44 Y HE1 6.880 -44 Y HE2 6.880 -44 Y C 178.030 -44 Y CA 61.690 -44 Y CB 40.090 -44 Y CD1 132.390 -44 Y CD2 132.390 -44 Y CE1 119.190 -44 Y CE2 119.190 -44 Y N 120.420 -45 L H 8.080 -45 L HA 3.820 -45 L HB2 2.260 -45 L HB3 1.690 -45 L HG 1.920 -45 L HD1 0.890 -45 L HD2 0.840 -45 L C 179.330 -45 L CA 57.990 -45 L CB 39.390 -45 L CG 27.990 -45 L CD1 26.690 -45 L CD2 23.490 -45 L N 115.820 -46 H H 7.800 -46 H HA 3.760 -46 H HB2 3.390 -46 H HB3 3.390 -46 H HD2 7.160 -46 H C 178.830 -46 H CA 60.790 -46 H CB 28.590 -46 H CD2 120.890 -46 H N 117.420 -47 D H 9.000 -47 D HA 4.280 -47 D HB2 2.950 -47 D HB3 2.660 -47 D C 177.830 -47 D CA 56.990 -47 D CB 39.290 -47 D N 123.020 -48 L H 7.610 -48 L HA 4.210 -48 L HB2 1.640 -48 L HB3 1.640 -48 L HG 1.350 -48 L HD1 0.470 -48 L HD2 0.670 -48 L C 176.930 -48 L CA 55.090 -48 L CB 42.590 -48 L CG 26.690 -48 L CD1 25.490 -48 L CD2 22.390 -48 L N 119.020 -49 G H 7.730 -49 G HA2 4.180 -49 G HA3 3.680 -49 G C 174.030 -49 G CA 45.190 -49 G N 106.120 -50 V H 8.090 -50 V HA 4.370 -50 V HB 1.960 -50 V HG1 0.800 -50 V HG2 0.750 -50 V C 179.430 -50 V CA 58.590 -50 V CB 32.190 -50 V CG1 21.990 -50 V CG2 21.290 -50 V N 119.620 -51 P HA 4.350 -51 P HB2 2.080 -51 P HB3 1.940 -51 P HG2 2.060 -51 P HG3 1.950 -51 P HD2 3.260 -51 P HD3 3.580 -51 P C 177.430 -51 P CA 62.290 -51 P CB 32.590 -51 P CG 27.490 -51 P CD 49.790 -52 V H 8.830 -52 V HA 3.830 -52 V HB 2.160 -52 V HG1 0.970 -52 V HG2 0.960 -52 V C 175.130 -52 V CA 61.090 -52 V CB 32.790 -52 V CG1 20.490 -52 V CG2 19.690 -52 V N 122.020 -53 S H 8.530 -53 S HA 4.740 -53 S HB2 4.290 -53 S HB3 4.020 -53 S C 173.630 -53 S CA 56.090 -53 S CB 63.190 -53 S N 124.320 -54 P HA 4.020 -54 P HB2 2.500 -54 P HB3 2.030 -54 P HG2 2.300 -54 P HG3 1.960 -54 P HD2 4.060 -54 P HD3 3.550 -54 P C 177.830 -54 P CA 65.690 -54 P CB 31.490 -54 P CG 27.990 -54 P CD 50.390 -55 E H 8.780 -55 E HA 3.900 -55 E HB2 1.930 -55 E HB3 2.030 -55 E HG2 2.390 -55 E HG3 2.240 -55 E C 179.830 -55 E CA 60.490 -55 E CB 28.690 -55 E CG 36.890 -55 E N 114.620 -56 V H 7.580 -56 V HA 3.920 -56 V HB 2.300 -56 V HG1 0.980 -56 V HG2 1.120 -56 V C 178.330 -56 V CA 64.990 -56 V CB 31.190 -56 V CG1 21.790 -56 V CG2 21.790 -56 V N 118.420 -57 V H 7.170 -57 V HA 3.450 -57 V HB 2.370 -57 V HG1 1.030 -57 V HG2 0.910 -57 V C 176.930 -57 V CA 66.790 -57 V CB 31.490 -57 V CG1 22.190 -57 V CG2 22.290 -57 V N 121.720 -58 V H 8.030 -58 V HA 3.330 -58 V HB 1.880 -58 V HG1 0.830 -58 V HG2 0.890 -58 V C 177.930 -58 V CA 66.090 -58 V CB 31.790 -58 V CG1 20.990 -58 V CG2 22.490 -58 V N 117.820 -59 A H 7.640 -59 A HA 4.060 -59 A HB 1.370 -59 A C 180.330 -59 A CA 54.690 -59 A CB 17.990 -59 A N 119.120 -60 R H 7.590 -60 R HA 3.930 -60 R HB2 1.640 -60 R HB3 1.740 -60 R HG2 1.470 -60 R HG3 0.950 -60 R HD2 3.340 -60 R HD3 3.030 -60 R HE 7.810 -60 R C 177.330 -60 R CA 56.890 -60 R CB 28.390 -60 R CG 27.890 -60 R CD 40.790 -60 R N 118.720 -60 R NE 83.300 -61 G H 8.140 -61 G HA2 3.400 -61 G HA3 2.190 -61 G C 176.930 -61 G CA 47.190 -61 G N 106.920 -62 E H 8.000 -62 E HA 3.990 -62 E HB2 2.070 -62 E HB3 1.970 -62 E HG2 2.400 -62 E HG3 2.190 -62 E C 179.330 -62 E CA 58.790 -62 E CB 29.390 -62 E CG 36.490 -62 E N 119.720 -63 Q H 7.680 -63 Q HA 3.970 -63 Q HB2 2.060 -63 Q HB3 2.160 -63 Q HG2 2.380 -63 Q HG3 2.300 -63 Q HE21 7.650 -63 Q HE22 6.810 -63 Q C 178.130 -63 Q CA 58.690 -63 Q CB 29.190 -63 Q CG 33.590 -63 Q N 119.220 -63 Q NE2 111.700 -64 E H 8.030 -64 E HA 4.230 -64 E HB2 2.270 -64 E HB3 1.290 -64 E HG2 2.230 -64 E HG3 2.230 -64 E C 177.130 -64 E CA 56.090 -64 E CB 31.090 -64 E CG 37.290 -64 E N 113.920 -65 G H 7.600 -65 G HA2 4.020 -65 G HA3 3.910 -65 G C 175.830 -65 G CA 46.490 -65 G N 108.420 -66 W H 8.280 -66 W HA 4.550 -66 W HB2 3.290 -66 W HB3 3.140 -66 W HD1 6.940 -66 W HE1 10.660 -66 W HE3 8.050 -66 W HZ2 7.300 -66 W HZ3 6.860 -66 W HH2 6.950 -66 W C 176.730 -66 W CA 54.990 -66 W CB 30.390 -66 W CD1 124.390 -66 W CE3 122.190 -66 W CZ2 113.890 -66 W CZ3 120.390 -66 W CH2 123.990 -66 W N 120.220 -66 W NE1 130.000 -67 N H 8.810 -67 N HA 4.820 -67 N HB2 2.900 -67 N HB3 2.880 -67 N HD21 7.280 -67 N HD22 7.580 -67 N C 175.730 -67 N CA 52.590 -67 N CB 38.990 -67 N N 123.620 -67 N ND2 115.300 -68 P HA 4.520 -68 P HB2 2.460 -68 P HB3 2.040 -68 P HG2 2.150 -68 P HG3 2.150 -68 P HD2 3.860 -68 P HD3 4.050 -68 P C 179.530 -68 P CA 65.290 -68 P CB 32.190 -68 P CG 27.790 -68 P CD 51.190 -69 E H 8.520 -69 E HA 4.150 -69 E HB2 2.230 -69 E HB3 2.060 -69 E HG2 2.310 -69 E HG3 2.450 -69 E C 179.130 -69 E CA 58.690 -69 E CB 29.490 -69 E CG 36.590 -69 E N 116.620 -70 F H 7.740 -70 F HA 3.810 -70 F HB2 3.550 -70 F HB3 3.660 -70 F HD1 7.030 -70 F HD2 7.030 -70 F HE1 6.530 -70 F HE2 6.530 -70 F HZ 6.690 -70 F C 177.130 -70 F CA 62.390 -70 F CB 38.390 -70 F CD1 131.790 -70 F CD2 131.790 -70 F CE1 131.190 -70 F CE2 131.190 -70 F CZ 128.690 -70 F N 123.520 -71 T H 8.670 -71 T HA 3.610 -71 T HB 4.250 -71 T HG2 1.290 -71 T C 175.830 -71 T CA 66.990 -71 T CB 67.990 -71 T CG2 24.890 -71 T N 115.920 -72 K H 8.000 -72 K HA 3.750 -72 K HB2 1.820 -72 K HB3 1.780 -72 K HG2 1.520 -72 K HG3 1.320 -72 K HD2 1.660 -72 K HD3 1.660 -72 K HE2 2.900 -72 K HE3 2.900 -72 K C 179.730 -72 K CA 59.690 -72 K CB 32.790 -72 K CG 25.090 -72 K CD 29.390 -72 K CE 41.890 -72 K N 118.220 -73 K H 7.400 -73 K HA 3.550 -73 K HB2 0.770 -73 K HB3 1.490 -73 K HG2 1.170 -73 K HG3 1.170 -73 K HD2 1.560 -73 K HD3 1.660 -73 K HE2 3.050 -73 K HE3 3.050 -73 K C 177.930 -73 K CA 58.090 -73 K CB 31.090 -73 K CG 24.990 -73 K CD 28.790 -73 K CE 42.290 -73 K N 120.220 -74 V H 7.570 -74 V HA 3.050 -74 V HB 1.690 -74 V HG1 0.960 -74 V HG2 0.150 -74 V C 178.230 -74 V CA 65.490 -74 V CB 30.590 -74 V CG1 22.790 -74 V CG2 21.390 -74 V N 118.220 -75 A H 8.890 -75 A HA 3.850 -75 A HB 1.370 -75 A C 179.730 -75 A CA 55.490 -75 A CB 17.890 -75 A N 122.220 -76 G H 7.840 -76 G HA2 3.900 -76 G HA3 3.850 -76 G C 177.430 -76 G CA 46.890 -76 G N 106.420 -77 W H 7.870 -77 W HA 4.640 -77 W HB2 2.850 -77 W HB3 3.500 -77 W HD1 7.120 -77 W HE1 10.240 -77 W HE3 7.120 -77 W HZ2 7.360 -77 W HZ3 6.640 -77 W HH2 6.860 -77 W C 178.230 -77 W CA 58.690 -77 W CB 27.790 -77 W CD1 125.090 -77 W CE3 119.790 -77 W CZ2 114.290 -77 W CZ3 121.390 -77 W CH2 122.990 -77 W N 124.220 -77 W NE1 129.600 -78 A H 8.700 -78 A HA 4.120 -78 A HB 1.540 -78 A C 180.430 -78 A CA 55.190 -78 A CB 16.790 -78 A N 121.220 -79 E H 8.620 -79 E HA 3.990 -79 E HB2 2.380 -79 E HB3 2.170 -79 E HG2 2.370 -79 E HG3 2.240 -79 E C 178.730 -79 E CA 59.490 -79 E CB 29.690 -79 E CG 35.890 -79 E N 121.320 -80 K H 8.090 -80 K HA 4.060 -80 K HB2 1.810 -80 K HB3 2.110 -80 K HG2 1.670 -80 K HG3 1.550 -80 K HD2 1.740 -80 K HD3 1.740 -80 K HE2 3.030 -80 K HE3 3.030 -80 K C 179.530 -80 K CA 59.290 -80 K CB 32.490 -80 K CG 25.290 -80 K CD 29.090 -80 K CE 42.290 -80 K N 120.120 -81 V H 8.370 -81 V HA 3.580 -81 V HB 2.030 -81 V HG1 0.720 -81 V HG2 0.990 -81 V C 179.030 -81 V CA 65.590 -81 V CB 31.890 -81 V CG1 22.090 -81 V CG2 23.090 -81 V N 118.320 -82 A H 8.270 -82 A HA 4.080 -82 A HB 1.590 -82 A C 179.230 -82 A CA 54.590 -82 A CB 17.890 -82 A N 121.220 -83 S H 7.820 -83 S HA 4.470 -83 S HB2 4.070 -83 S HB3 4.070 -83 S C 174.830 -83 S CA 59.090 -83 S CB 63.990 -83 S N 111.420 -84 G H 7.740 -84 G HA2 4.220 -84 G HA3 3.760 -84 G C 174.430 -84 G CA 45.690 -84 G N 108.520 -85 N H 7.830 -85 N HA 4.640 -85 N HB2 2.510 -85 N HB3 2.670 -85 N HD21 7.500 -85 N HD22 7.130 -85 N C 174.430 -85 N CA 53.190 -85 N CB 40.090 -85 N N 118.120 -85 N ND2 113.400 -86 R H 8.500 -86 R HA 4.250 -86 R HB2 1.730 -86 R HB3 1.730 -86 R HG2 1.660 -86 R HG3 1.510 -86 R HD2 3.170 -86 R HD3 3.170 -86 R HE 7.180 -86 R C 175.930 -86 R CA 56.390 -86 R CB 30.190 -86 R CG 27.090 -86 R CD 43.290 -86 R N 121.320 -86 R NE 84.700 -87 I H 8.160 -87 I HA 4.420 -87 I HB 1.560 -87 I HG12 1.030 -87 I HG13 1.340 -87 I HG2 0.780 -87 I HD1 0.730 -87 I C 173.930 -87 I CA 58.890 -87 I CB 40.890 -87 I CG1 26.790 -87 I CG2 17.290 -87 I CD1 13.990 -87 I N 121.620 -88 L H 8.390 -88 L HA 4.320 -88 L HB2 1.470 -88 L HB3 1.470 -88 L HG 1.390 -88 L HD1 0.820 -88 L HD2 0.780 -88 L C 175.830 -88 L CA 54.590 -88 L CB 42.190 -88 L CG 27.190 -88 L CD1 24.190 -88 L CD2 24.190 -88 L N 127.120 -89 I H 8.450 -89 I HA 4.090 -89 I HB 1.690 -89 I HG12 1.440 -89 I HG13 0.650 -89 I HG2 0.720 -89 I HD1 0.690 -89 I C 175.630 -89 I CA 60.590 -89 I CB 38.790 -89 I CG1 27.590 -89 I CG2 17.590 -89 I CD1 12.790 -89 I N 125.720 -90 K H 8.990 -90 K HA 3.950 -90 K HB2 1.650 -90 K HB3 1.650 -90 K HG2 1.340 -90 K HG3 1.340 -90 K HD2 1.640 -90 K HD3 1.640 -90 K HE2 2.970 -90 K HE3 2.970 -90 K C 176.730 -90 K CA 58.590 -90 K CB 32.890 -90 K CG 24.990 -90 K CD 29.090 -90 K CE 41.990 -90 K N 128.520 -91 N H 7.860 -91 N HA 5.080 -91 N HB2 2.310 -91 N HB3 2.120 -91 N HD21 6.830 -91 N HD22 8.100 -91 N CA 52.190 -91 N CB 40.090 -91 N N 113.920 -91 N ND2 113.200 -92 P HA 4.210 -92 P HB2 2.190 -92 P HB3 2.050 -92 P HG2 2.010 -92 P HG3 1.960 -92 P HD2 3.750 -92 P HD3 3.400 -92 P C 177.730 -92 P CA 64.290 -92 P CB 31.890 -92 P CG 27.190 -92 P CD 50.490 -93 E H 10.020 -93 E HA 4.100 -93 E HB2 1.950 -93 E HB3 1.830 -93 E HG2 2.180 -93 E HG3 1.690 -93 E C 177.130 -93 E CA 58.090 -93 E CB 27.690 -93 E CG 34.890 -93 E N 119.220 -94 Y H 7.350 -94 Y HA 4.510 -94 Y HB2 3.380 -94 Y HB3 2.720 -94 Y HD1 7.160 -94 Y HD2 7.160 -94 Y HE1 6.790 -94 Y HE2 6.790 -94 Y C 176.130 -94 Y CA 58.490 -94 Y CB 37.390 -94 Y CD1 132.190 -94 Y CD2 132.190 -94 Y CE1 118.490 -94 Y CE2 118.490 -94 Y N 119.120 -95 F H 7.700 -95 F HA 5.050 -95 F HB2 3.340 -95 F HB3 3.050 -95 F HD1 7.170 -95 F HD2 7.170 -95 F HE1 6.840 -95 F HE2 6.840 -95 F HZ 6.590 -95 F C 176.230 -95 F CA 54.890 -95 F CB 37.590 -95 F CD1 130.690 -95 F CD2 130.690 -95 F CE1 131.390 -95 F CE2 131.390 -95 F CZ 127.690 -95 F N 120.320 -96 S H 7.530 -96 S HA 4.220 -96 S HB2 4.250 -96 S HB3 3.980 -96 S C 174.730 -96 S CA 57.990 -96 S CB 65.690 -96 S N 122.620 -97 T H 8.680 -97 T HA 3.580 -97 T HB 4.040 -97 T HG2 1.150 -97 T C 175.930 -97 T CA 65.890 -97 T CB 68.290 -97 T CG2 21.990 -97 T N 116.120 -98 Y H 7.940 -98 Y HA 4.310 -98 Y HB2 3.100 -98 Y HB3 2.780 -98 Y HD1 7.030 -98 Y HD2 7.030 -98 Y HE1 6.800 -98 Y HE2 6.800 -98 Y C 177.730 -98 Y CA 60.590 -98 Y CB 37.990 -98 Y CD1 133.190 -98 Y CD2 133.190 -98 Y CE1 118.090 -98 Y CE2 118.090 -98 Y N 120.120 -99 M H 7.320 -99 M HA 3.690 -99 M HB2 1.870 -99 M HB3 1.630 -99 M HG2 2.220 -99 M HG3 1.490 -99 M HE 1.720 -99 M C 177.730 -99 M CA 59.390 -99 M CB 33.590 -99 M CG 32.890 -99 M CE 17.390 -99 M N 118.620 -100 Q H 7.480 -100 Q HA 3.290 -100 Q HB2 1.760 -100 Q HB3 1.550 -100 Q HG2 1.080 -100 Q HG3 0.970 -100 Q HE21 6.660 -100 Q HE22 5.930 -100 Q C 177.930 -100 Q CA 59.290 -100 Q CB 28.190 -100 Q CG 33.690 -100 Q N 117.420 -100 Q NE2 111.700 -101 E H 8.480 -101 E HA 3.960 -101 E HB2 2.060 -101 E HB3 2.060 -101 E HG2 2.410 -101 E HG3 2.300 -101 E C 179.430 -101 E CA 59.290 -101 E CB 29.190 -101 E CG 36.290 -101 E N 117.820 -102 Q H 7.820 -102 Q HA 4.060 -102 Q HB2 2.210 -102 Q HB3 2.070 -102 Q HG2 2.260 -102 Q HG3 2.140 -102 Q HE21 6.840 -102 Q HE22 7.660 -102 Q C 179.030 -102 Q CA 58.990 -102 Q CB 29.490 -102 Q CG 34.790 -102 Q N 117.220 -102 Q NE2 111.900 -103 L H 7.850 -103 L HA 4.190 -103 L HB2 2.330 -103 L HB3 1.510 -103 L HG 2.290 -103 L HD1 1.240 -103 L HD2 0.990 -103 L C 178.130 -103 L CA 57.990 -103 L CB 41.690 -103 L CG 26.790 -103 L CD1 26.690 -103 L CD2 22.990 -103 L N 116.720 -104 K H 8.850 -104 K HA 3.840 -104 K HB2 1.970 -104 K HB3 2.450 -104 K HG2 1.450 -104 K HG3 1.450 -104 K HD2 1.760 -104 K HD3 1.740 -104 K HE2 2.970 -104 K HE3 2.970 -104 K C 178.730 -104 K CA 60.290 -104 K CB 32.190 -104 K CG 24.790 -104 K CD 29.290 -104 K CE 42.090 -104 K N 119.720 -105 E H 7.960 -105 E HA 4.070 -105 E HB2 2.110 -105 E HB3 2.110 -105 E HG2 2.410 -105 E HG3 2.410 -105 E C 178.730 -105 E CA 59.090 -105 E CB 29.290 -105 E CG 35.990 -105 E N 116.120 -106 L H 7.390 -106 L HA 4.260 -106 L HB2 1.940 -106 L HB3 1.410 -106 L HG 1.980 -106 L HD1 0.800 -106 L HD2 0.890 -106 L C 179.930 -106 L CA 56.890 -106 L CB 41.790 -106 L CG 26.490 -106 L CD1 26.690 -106 L CD2 22.090 -106 L N 117.220 -107 V H 8.210 -107 V HA 3.760 -107 V HB 2.230 -107 V HG1 0.950 -107 V HG2 0.920 -107 V C 177.630 -107 V CA 66.090 -107 V CB 31.690 -107 V CG1 23.090 -107 V CG2 21.790 -107 V N 121.920 -108 L H 8.190 -108 L HA 4.120 -108 L HB2 1.820 -108 L HB3 1.510 -108 L HG 1.770 -108 L HD1 0.910 -108 L HD2 0.870 -108 L C 178.730 -108 L CA 57.090 -108 L CB 41.590 -108 L CG 26.890 -108 L CD1 25.290 -108 L CD2 22.890 -108 L N 120.020 -109 E H 7.920 -109 E HA 4.130 -109 E HB2 2.070 -109 E HB3 2.070 -109 E HG2 2.320 -109 E HG3 2.270 -109 E C 177.530 -109 E CA 57.990 -109 E CB 29.590 -109 E CG 35.990 -109 E N 118.220 - -S2 -1 0.0617421670182 M -2 0.078086207763 V -3 0.0995854563089 N -4 0.214105083127 F -5 0.352265712766 K -6 0.536836820719 D -7 0.427379618951 K -8 0.390530447607 S -9 0.422273824142 M -10 0.606728791425 P -11 0.774573575815 T -12 0.852556887247 A -13 0.885381236541 I -14 0.8922232949 E -15 0.876099565521 K -16 0.87873466642 A -17 0.88026257937 L -18 0.889135531766 D -19 0.85911881323 F -20 0.819331498006 I -21 0.779953874937 G -22 0.744670537094 G -23 0.745525925114 M -24 0.739466475249 N -25 0.757611797767 T -26 0.708292735176 S -27 0.692269409083 A -28 0.661827277638 S -29 0.682940480571 V -30 0.710131490054 P -31 0.766961282257 H -32 0.827392842897 S -33 0.866873489795 M -34 0.890259631794 D -35 0.903235578936 E -36 0.911492035602 S -37 0.915965475012 T -38 0.907701201181 A -39 0.901764352398 K -40 0.894980571947 G -41 0.895231142746 I -42 0.887145632452 L -43 0.878420761465 K -44 0.886997041731 Y -45 0.905483050109 L -46 0.919870771753 H -47 0.882445968776 D -48 0.839068218309 L -49 0.799404543918 G -50 0.797762001321 V -51 0.774404832735 P -52 0.779997525911 V -53 0.800056319562 S -54 0.856940342402 P -55 0.895845734221 E -56 0.903172357018 V -57 0.908272460282 V -58 0.898120661931 V -59 0.896195667003 A -60 0.88993696427 R -61 0.899167183154 G -62 0.882934784075 E -63 0.851640381451 Q -64 0.797499700148 E -65 0.776854586607 G -66 0.781462688725 W -67 0.817827622943 N -68 0.853979344779 P -69 0.885311037572 E -70 0.906699432262 F -71 0.913309315286 T -72 0.915018751825 K -73 0.911841735582 K -74 0.904238916145 V -75 0.879296906842 A -76 0.857221034139 G -77 0.849523234919 W -78 0.864449261537 A -79 0.883332446463 E -80 0.890534599315 K -81 0.872392632892 V -82 0.810298902175 A -83 0.693478620146 S -84 0.595651416249 G -85 0.586742391643 N -86 0.632344494038 R -87 0.715756209276 I -88 0.727424731984 L -89 0.745721606283 I -90 0.756602968073 K -91 0.782028995525 N -92 0.78141278555 P -93 0.79437685447 E -94 0.786382879516 Y -95 0.819493937248 F -96 0.830084224695 S -97 0.873914898057 T -98 0.887214738263 Y -99 0.909662699822 M -100 0.913965406903 Q -101 0.906966104583 E -102 0.894637267717 Q -103 0.885311505358 L -104 0.886219609011 K -105 0.884046279901 E -106 0.871493914222 L -107 0.85117905148 V -108 0.828712369091 L -109 0.819071868888 E - -pH -6.50 diff --git a/train_model/shifts/A026_bmr4113.tab b/train_model/shifts/A026_bmr4113.tab deleted file mode 100644 index 8abcd76..0000000 --- a/train_model/shifts/A026_bmr4113.tab +++ /dev/null @@ -1,1248 +0,0 @@ -DATA SEQUENCE EEFVQQRLANNKVTIFVKYTCPFCRNALDILNKFSFKRGAYEIVDIKEFKPENELRDYFEQITGGRTVPRIFFGKTSIGGYSDLLEIDNMDALGDILSSIGVLRTC - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -3 E HA 2.650 -3 E HB2 1.710 -3 E HB3 1.710 -3 E HG2 2.160 -3 E HG3 1.950 -3 E C 177.040 -3 E CA 59.410 -3 E CB 29.900 -3 E CG 35.550 -4 E H 8.770 -4 E HA 3.960 -4 E HB2 2.160 -4 E HB3 1.980 -4 E HG2 2.470 -4 E HG3 2.290 -4 E C 177.540 -4 E CA 59.440 -4 E CB 28.610 -4 E CG 37.040 -4 E N 118.030 -5 F H 7.400 -5 F HA 4.090 -5 F HB2 3.280 -5 F HB3 2.640 -5 F HD1 7.100 -5 F HD2 7.100 -5 F HE1 7.280 -5 F HE2 7.280 -5 F HZ 7.240 -5 F C 176.340 -5 F CA 60.330 -5 F CB 39.520 -5 F CD1 133.320 -5 F CD2 133.320 -5 F CE1 130.820 -5 F CE2 130.820 -5 F CZ 129.920 -5 F N 119.430 -6 V H 7.030 -6 V HA 3.610 -6 V HB 1.930 -6 V HG1 0.530 -6 V HG2 0.570 -6 V C 177.940 -6 V CA 64.890 -6 V CB 33.340 -6 V CG1 23.850 -6 V CG2 20.290 -6 V N 114.430 -7 Q H 8.820 -7 Q HA 3.620 -7 Q HB2 2.170 -7 Q HB3 1.900 -7 Q HG2 2.520 -7 Q HG3 2.520 -7 Q HE21 7.480 -7 Q HE22 7.050 -7 Q C 179.440 -7 Q CA 58.630 -7 Q CB 27.490 -7 Q CG 33.620 -7 Q N 114.630 -7 Q NE2 110.700 -8 Q H 7.940 -8 Q HA 4.120 -8 Q HB2 2.130 -8 Q HB3 2.050 -8 Q HG2 2.440 -8 Q HG3 2.440 -8 Q HE21 7.490 -8 Q HE22 6.830 -8 Q C 176.940 -8 Q CA 57.810 -8 Q CB 28.590 -8 Q CG 34.810 -8 Q N 114.530 -8 Q NE2 110.100 -9 R H 7.260 -9 R HA 4.220 -9 R HB2 1.640 -9 R HB3 1.500 -9 R HG2 1.630 -9 R HG3 1.310 -9 R HD2 2.800 -9 R HD3 2.800 -9 R HE 7.280 -9 R C 175.640 -9 R CA 55.200 -9 R CB 31.190 -9 R CG 27.080 -9 R CD 42.530 -9 R N 114.930 -9 R NE 7.280 -10 L H 6.940 -10 L HA 4.430 -10 L HB2 1.760 -10 L HB3 1.010 -10 L HG 1.740 -10 L HD1 0.220 -10 L HD2 0.360 -10 L CA 53.830 -10 L CB 42.850 -10 L CG 25.610 -10 L CD1 25.400 -10 L CD2 21.480 -10 L N 117.130 -11 A H 8.150 -11 A HA 4.320 -11 A HB 1.280 -11 A C 175.540 -11 A CA 51.360 -11 A CB 22.680 -12 N H 8.590 -12 N HA 4.440 -12 N HB2 2.760 -12 N HB3 2.630 -12 N HD21 7.720 -12 N HD22 7.040 -12 N CA 54.650 -12 N CB 38.460 -12 N N 116.130 -12 N ND2 111.800 -13 N HA 4.580 -13 N HB2 2.850 -13 N HB3 2.850 -13 N HD21 6.770 -13 N HD22 7.680 -13 N C 172.740 -13 N CA 53.450 -13 N CB 37.540 -13 N ND2 109.300 -14 K H 6.820 -14 K HA 4.810 -14 K HB2 1.670 -14 K HB3 1.670 -14 K C 175.740 -14 K CA 55.480 -14 K CB 37.090 -14 K N 115.530 -15 V H 9.310 -15 V HA 5.030 -15 V HB 2.020 -15 V HG1 0.880 -15 V HG2 1.060 -15 V C 174.140 -15 V CA 61.930 -15 V CB 33.320 -15 V CG1 23.370 -15 V CG2 20.640 -15 V N 131.330 -16 T H 9.010 -16 T HA 5.200 -16 T HB 3.690 -16 T HG2 0.510 -16 T C 172.740 -16 T CA 61.650 -16 T CB 69.740 -16 T CG2 23.860 -16 T N 124.730 -17 I H 8.750 -17 I HA 5.510 -17 I HB 1.500 -17 I HG12 1.510 -17 I HG13 0.820 -17 I HG2 1.050 -17 I HD1 0.750 -17 I C 171.840 -17 I CA 57.670 -17 I CB 42.170 -17 I CG1 28.740 -17 I CG2 16.560 -17 I CD1 14.420 -17 I N 124.930 -18 F H 9.040 -18 F HA 5.390 -18 F HB2 2.970 -18 F HB3 2.970 -18 F HD1 7.400 -18 F HD2 7.400 -18 F HE1 7.050 -18 F HE2 7.050 -18 F HZ 7.160 -18 F C 176.140 -18 F CA 56.430 -18 F CB 40.620 -18 F CD1 131.920 -18 F CD2 131.920 -18 F CE1 131.620 -18 F CE2 131.620 -18 F CZ 130.520 -18 F N 127.630 -19 V H 9.290 -19 V HA 5.110 -19 V HB 1.670 -19 V HG1 0.730 -19 V HG2 0.050 -19 V C 175.040 -19 V CA 59.220 -19 V CB 37.040 -19 V CG1 22.380 -19 V CG2 17.100 -19 V N 112.530 -20 K H 7.650 -20 K HA 4.730 -20 K HB2 1.970 -20 K HB3 1.600 -20 K HG2 1.540 -20 K HG3 1.540 -20 K HD2 1.740 -20 K HD3 1.740 -20 K HE2 2.910 -20 K HE3 2.910 -20 K C 177.640 -20 K CA 57.610 -20 K CB 36.560 -20 K CG 26.630 -20 K CD 29.820 -20 K CE 41.600 -20 K N 116.830 -21 Y H 9.940 -21 Y HA 4.070 -21 Y HB2 3.170 -21 Y HB3 2.820 -21 Y HD1 6.740 -21 Y HD2 6.740 -21 Y HE1 7.160 -21 Y HE2 7.160 -21 Y CA 62.360 -21 Y CB 37.720 -21 Y CD1 132.220 -21 Y CD2 132.220 -21 Y CE1 117.820 -21 Y CE2 117.820 -21 Y N 123.030 -22 T H 7.140 -22 T HA 4.170 -22 T HB 4.540 -22 T HG2 1.250 -22 T C 173.540 -22 T CA 60.970 -22 T CB 68.830 -22 T CG2 22.200 -23 C H 7.230 -23 C HA 4.950 -23 C HB2 2.860 -23 C HB3 3.110 -23 C CA 55.940 -23 C CB 30.780 -23 C N 127.530 -24 P HA 4.090 -24 P HB2 2.140 -24 P HB3 1.530 -24 P HG2 1.870 -24 P HG3 1.480 -24 P HD2 4.170 -24 P HD3 3.890 -24 P C 179.140 -24 P CA 64.670 -24 P CB 32.320 -24 P CG 26.800 -24 P CD 51.710 -25 F H 8.880 -25 F HA 3.880 -25 F HB2 3.130 -25 F HB3 2.800 -25 F HD1 7.170 -25 F HD2 7.170 -25 F HE1 7.450 -25 F HE2 7.450 -25 F HZ 7.380 -25 F C 179.040 -25 F CA 61.080 -25 F CB 38.180 -25 F CD1 131.820 -25 F CD2 131.820 -25 F CE1 131.620 -25 F CE2 131.620 -25 F CZ 130.220 -25 F N 124.330 -26 C H 9.490 -26 C HA 3.850 -26 C HB2 2.250 -26 C HB3 1.870 -26 C C 176.540 -26 C CA 64.790 -26 C CB 29.390 -26 C N 125.230 -27 R H 8.220 -27 R HA 3.910 -27 R HB2 1.940 -27 R HB3 1.860 -27 R HG2 1.870 -27 R HG3 1.570 -27 R HD2 3.380 -27 R HD3 3.200 -27 R HE 7.370 -27 R C 178.340 -27 R CA 60.410 -27 R CB 29.730 -27 R CG 27.510 -27 R CD 43.470 -27 R N 118.830 -27 R NE 83.090 -28 N H 8.040 -28 N HA 4.490 -28 N HB2 2.710 -28 N HB3 2.420 -28 N HD21 6.890 -28 N HD22 6.600 -28 N C 178.240 -28 N CA 55.760 -28 N CB 38.040 -28 N N 117.730 -28 N ND2 107.500 -29 A H 8.210 -29 A HA 4.210 -29 A HB 1.570 -29 A C 178.540 -29 A CA 55.420 -29 A CB 18.860 -29 A N 123.030 -30 L H 8.440 -30 L HA 4.070 -30 L HB2 2.130 -30 L HB3 1.550 -30 L HG 1.930 -30 L HD1 0.890 -30 L HD2 0.990 -30 L C 179.840 -30 L CA 57.730 -30 L CB 40.840 -30 L CG 26.850 -30 L CD1 25.610 -30 L CD2 24.610 -30 L N 117.830 -31 D H 8.130 -31 D HA 4.500 -31 D HB2 2.930 -31 D HB3 2.710 -31 D C 179.140 -31 D CA 57.480 -31 D CB 40.420 -31 D N 119.830 -32 I H 7.560 -32 I HA 3.780 -32 I HB 2.180 -32 I HG12 2.030 -32 I HG13 1.160 -32 I HG2 0.860 -32 I HD1 0.940 -32 I C 177.940 -32 I CA 65.560 -32 I CB 37.980 -32 I CG1 29.030 -32 I CG2 17.310 -32 I CD1 14.420 -32 I N 120.630 -33 L H 7.730 -33 L HA 4.320 -33 L HB2 2.140 -33 L HB3 1.550 -33 L HG 1.940 -33 L HD1 1.010 -33 L HD2 1.040 -33 L C 177.740 -33 L CA 57.950 -33 L CB 41.010 -33 L CG 28.340 -33 L CD1 26.330 -33 L CD2 23.010 -33 L N 117.530 -34 N H 8.270 -34 N HA 4.900 -34 N HB2 3.070 -34 N HB3 2.980 -34 N HD21 7.870 -34 N HD22 6.890 -34 N C 175.840 -34 N CA 54.150 -34 N CB 38.650 -34 N N 114.730 -34 N ND2 111.800 -35 K H 7.300 -35 K HA 3.960 -35 K HB2 1.500 -35 K HB3 1.280 -35 K HG2 1.280 -35 K HG3 1.280 -35 K HD2 1.630 -35 K HD3 1.630 -35 K HE2 2.910 -35 K HE3 2.910 -35 K C 176.040 -35 K CA 57.820 -35 K CB 32.080 -35 K CG 24.660 -35 K CD 30.090 -35 K CE 41.520 -35 K N 116.430 -36 F H 7.470 -36 F HA 4.170 -36 F HB2 2.310 -36 F HB3 2.140 -36 F HD1 7.180 -36 F HD2 7.180 -36 F HE1 7.430 -36 F HE2 7.430 -36 F HZ 7.030 -36 F C 173.440 -36 F CA 57.560 -36 F CB 40.090 -36 F CD1 130.820 -36 F CD2 130.820 -36 F CE1 132.220 -36 F CE2 132.220 -36 F CZ 131.420 -36 F N 118.830 -37 S H 8.500 -37 S HA 4.630 -37 S HB2 3.710 -37 S HB3 3.710 -37 S C 173.840 -37 S CA 56.190 -37 S CB 63.150 -37 S N 116.030 -38 F H 8.680 -38 F HA 5.010 -38 F HB2 3.140 -38 F HB3 2.870 -38 F HD1 7.050 -38 F HD2 7.050 -38 F HE1 6.830 -38 F HE2 6.830 -38 F HZ 6.610 -38 F C 177.940 -38 F CA 58.350 -38 F CB 41.540 -38 F CD1 131.920 -38 F CD2 131.920 -38 F CE1 131.120 -38 F CE2 131.120 -38 F CZ 128.220 -38 F N 125.330 -39 K H 8.580 -39 K HA 4.090 -39 K HB2 1.880 -39 K HB3 1.560 -39 K HG2 1.330 -39 K HG3 1.130 -39 K HD2 1.700 -39 K HD3 1.700 -39 K HE2 2.980 -39 K HE3 2.980 -39 K C 176.940 -39 K CA 56.770 -39 K CG 26.350 -39 K CD 29.920 -39 K CE 42.320 -39 K N 121.930 -40 R H 8.850 -40 R HA 4.150 -40 R HB2 1.840 -40 R HB3 1.840 -40 R HG2 1.770 -40 R HG3 1.630 -40 R HD2 3.250 -40 R HD3 3.250 -40 R C 177.940 -40 R CA 58.420 -40 R CB 29.610 -40 R CG 26.930 -40 R CD 43.390 -40 R N 124.830 -41 G H 9.000 -41 G HA2 4.240 -41 G HA3 3.790 -41 G C 174.140 -41 G CA 45.740 -41 G N 115.630 -42 A H 8.000 -42 A HA 4.610 -42 A HB 1.740 -42 A C 174.440 -42 A CA 52.440 -42 A CB 20.770 -42 A N 120.930 -43 Y H 7.530 -43 Y HA 5.700 -43 Y HB2 2.290 -43 Y HB3 1.960 -43 Y HD1 6.610 -43 Y HD2 6.610 -43 Y HE1 6.460 -43 Y HE2 6.460 -43 Y C 174.640 -43 Y CA 54.240 -43 Y CB 40.400 -43 Y CD1 131.920 -43 Y CD2 131.920 -43 Y CE1 117.220 -43 Y CE2 117.220 -43 Y N 119.530 -44 E H 8.740 -44 E HA 4.240 -44 E HB2 1.550 -44 E HB3 1.550 -44 E HG2 2.130 -44 E HG3 1.670 -44 E C 171.940 -44 E CA 55.190 -44 E CB 34.040 -44 E CG 35.940 -44 E N 130.930 -45 I H 8.250 -45 I HA 4.160 -45 I HB 1.460 -45 I HG12 0.860 -45 I HG13 0.530 -45 I HG2 0.680 -45 I HD1 0.850 -45 I C 176.040 -45 I CA 59.990 -45 I CB 39.260 -45 I CG1 25.530 -45 I CG2 19.930 -45 I CD1 15.090 -45 I N 128.030 -46 V H 9.250 -46 V HA 4.080 -46 V HB 1.440 -46 V HG1 0.780 -46 V HG2 0.100 -46 V C 174.140 -46 V CA 61.160 -46 V CB 32.990 -46 V CG1 21.630 -46 V CG2 20.130 -46 V N 130.430 -47 D H 8.930 -47 D HA 4.910 -47 D HB2 3.130 -47 D HB3 2.730 -47 D C 178.940 -47 D CA 52.930 -47 D CB 41.560 -47 D N 128.530 -48 I H 9.170 -48 I HA 4.520 -48 I HB 2.360 -48 I HG12 1.370 -48 I HG13 1.310 -48 I HG2 1.460 -48 I HD1 0.950 -48 I C 177.840 -48 I CA 63.190 -48 I CB 37.940 -48 I CG1 26.460 -48 I CG2 20.520 -48 I CD1 15.910 -48 I N 120.230 -49 K H 8.810 -49 K HA 4.200 -49 K HB2 2.160 -49 K HB3 1.950 -49 K HG2 1.560 -49 K HG3 1.440 -49 K HD2 1.800 -49 K HD3 1.800 -49 K HE2 3.040 -49 K HE3 3.040 -49 K C 176.940 -49 K CA 59.140 -49 K CB 32.000 -49 K CG 24.860 -49 K CD 29.680 -49 K CE 42.760 -49 K N 123.930 -50 E H 8.100 -50 E HA 4.250 -50 E HB2 2.320 -50 E HB3 2.020 -50 E HG2 2.480 -50 E HG3 2.290 -50 E CA 56.630 -50 E CB 30.220 -50 E CG 36.710 -50 E N 115.830 -51 F H 7.700 -51 F HA 3.940 -51 F HB2 2.550 -51 F HB3 1.650 -51 F HD1 6.340 -51 F HD2 6.340 -51 F HE1 7.110 -51 F HE2 7.110 -51 F HZ 7.130 -51 F C 174.240 -51 F CA 59.030 -51 F CB 39.420 -51 F CD1 131.950 -51 F CD2 131.950 -51 F CE1 131.660 -51 F CE2 131.660 -51 F CZ 129.400 -52 K H 7.180 -52 K HA 4.570 -52 K HB2 1.580 -52 K HB3 1.410 -52 K HG2 1.290 -52 K HG3 1.290 -52 K HD2 1.590 -52 K HD3 1.590 -52 K HE2 2.950 -52 K HE3 2.950 -52 K CA 52.560 -52 K CB 34.860 -52 K CG 24.610 -52 K CD 29.320 -52 K CE 42.510 -52 K N 128.030 -53 P HA 4.610 -53 P HB2 1.550 -53 P HB3 1.550 -53 P HG2 1.870 -53 P HG3 1.870 -53 P HD2 4.050 -53 P HD3 3.600 -53 P C 177.240 -53 P CA 62.060 -53 P CB 33.750 -53 P CG 25.050 -53 P CD 50.410 -54 E H 9.520 -54 E HA 3.960 -54 E HB2 2.310 -54 E HB3 2.040 -54 E HG2 2.470 -54 E HG3 2.290 -54 E C 178.740 -54 E CA 60.230 -54 E CB 30.110 -54 E CG 36.730 -54 E N 126.730 -55 N H 9.140 -55 N HA 4.240 -55 N HB2 2.830 -55 N HB3 2.830 -55 N HD21 7.900 -55 N HD22 7.110 -55 N C 176.540 -55 N CA 56.860 -55 N CB 37.180 -55 N N 116.030 -55 N ND2 113.700 -56 E H 7.190 -56 E HA 4.170 -56 E HB2 2.200 -56 E HB3 1.800 -56 E HG2 2.470 -56 E HG3 2.280 -56 E C 179.440 -56 E CA 59.020 -56 E CB 30.220 -56 E CG 37.080 -56 E N 118.430 -57 L H 6.980 -57 L HA 3.570 -57 L HB2 1.720 -57 L HB3 0.810 -57 L HG 0.550 -57 L HD1 0.520 -57 L HD2 -0.110 -57 L C 177.140 -57 L CA 57.220 -57 L CB 40.610 -57 L CG 26.360 -57 L CD1 23.800 -57 L CD2 22.980 -57 L N 121.030 -58 R H 7.900 -58 R HA 4.070 -58 R HB2 2.040 -58 R HB3 1.820 -58 R HG2 1.850 -58 R HG3 1.850 -58 R HD2 3.230 -58 R HD3 3.230 -58 R HE 7.120 -58 R C 178.340 -58 R CA 60.220 -58 R CB 30.330 -58 R CG 28.110 -58 R CD 43.670 -58 R N 117.530 -58 R NE 83.030 -59 D H 8.220 -59 D HA 4.300 -59 D HB2 2.790 -59 D HB3 2.700 -59 D C 178.540 -59 D CA 57.350 -59 D CB 39.900 -59 D N 118.430 -60 Y H 7.640 -60 Y HA 4.270 -60 Y HB2 3.130 -60 Y HB3 2.590 -60 Y HD1 6.800 -60 Y HD2 6.800 -60 Y HE1 6.610 -60 Y HE2 6.610 -60 Y C 177.540 -60 Y CA 61.890 -60 Y CB 38.430 -60 Y CD1 132.510 -60 Y CD2 132.510 -60 Y CE1 118.670 -60 Y CE2 118.670 -60 Y N 122.330 -61 F H 8.880 -61 F HA 4.350 -61 F HB2 3.330 -61 F HB3 3.330 -61 F HD1 6.950 -61 F HD2 6.950 -61 F HE1 6.650 -61 F HE2 6.650 -61 F HZ 6.370 -61 F C 180.740 -61 F CA 58.180 -61 F CB 36.800 -61 F CD1 129.420 -61 F CD2 129.420 -61 F CE1 130.820 -61 F CE2 130.820 -61 F CZ 128.520 -61 F N 117.330 -62 E H 8.620 -62 E HA 3.490 -62 E HB2 2.160 -62 E HB3 1.900 -62 E HG2 2.180 -62 E HG3 1.810 -62 E C 178.540 -62 E CA 60.310 -62 E CB 29.370 -62 E CG 36.370 -62 E N 126.230 -63 Q H 7.860 -63 Q HA 3.970 -63 Q HB2 2.140 -63 Q HB3 1.960 -63 Q HG2 2.470 -63 Q HG3 2.250 -63 Q HE21 7.470 -63 Q HE22 6.940 -63 Q C 178.340 -63 Q CA 59.230 -63 Q CB 28.880 -63 Q CG 33.610 -63 Q N 120.330 -63 Q NE2 110.300 -64 I H 7.660 -64 I HA 4.550 -64 I HB 1.890 -64 I HG12 1.330 -64 I HG13 0.690 -64 I HG2 0.740 -64 I HD1 0.900 -64 I C 177.540 -64 I CA 62.380 -64 I CG1 26.810 -64 I CG2 18.150 -64 I CD1 15.320 -64 I N 107.730 -65 T H 8.510 -65 T HA 4.880 -65 T HB 4.170 -65 T HG2 1.250 -65 T C 175.440 -65 T CA 61.400 -65 T CG2 23.150 -65 T N 111.130 -66 G H 7.850 -66 G HA2 4.350 -66 G HA3 3.830 -66 G C 173.240 -66 G CA 45.740 -66 G N 111.530 -67 G H 7.510 -67 G HA2 4.550 -67 G HA3 3.480 -67 G C 170.840 -67 G CA 44.440 -67 G N 107.430 -68 R H 8.350 -68 R HA 4.490 -68 R HB2 1.750 -68 R HB3 1.750 -68 R HG2 1.430 -68 R HG3 1.430 -68 R HD2 3.350 -68 R HD3 3.040 -68 R HE 7.440 -68 R CA 56.850 -68 R CB 34.160 -68 R CG 27.870 -68 R CD 43.210 -68 R N 115.730 -68 R NE 81.480 -69 T H 7.200 -69 T HA 4.350 -69 T HB 4.240 -69 T HG2 1.230 -69 T C 174.740 -69 T CA 60.410 -69 T CB 70.270 -69 T CG2 22.010 -70 V H 7.950 -70 V HA 4.050 -70 V HB 2.410 -70 V HG1 1.050 -70 V HG2 0.950 -70 V CA 59.620 -70 V CB 31.330 -70 V CG1 18.400 -70 V CG2 23.870 -70 V N 112.530 -71 P HA 5.360 -71 P HB2 2.550 -71 P HB3 1.950 -71 P HG2 2.060 -71 P HG3 1.980 -71 P HD2 3.460 -71 P HD3 3.410 -71 P C 176.340 -71 P CA 61.360 -71 P CB 35.360 -71 P CG 25.640 -71 P CD 50.190 -72 R H 7.880 -72 R HA 4.780 -72 R HB2 1.420 -72 R HB3 1.290 -72 R HG2 1.460 -72 R HG3 1.460 -72 R HD2 3.140 -72 R HD3 3.140 -72 R HE 6.440 -72 R C 175.340 -72 R CA 54.840 -72 R CB 35.010 -72 R CG 23.030 -72 R CD 44.450 -72 R N 119.330 -72 R NE 85.020 -73 I H 8.480 -73 I HA 4.560 -73 I HB 1.320 -73 I HG12 1.490 -73 I HG13 0.840 -73 I HG2 0.670 -73 I HD1 0.720 -73 I C 173.640 -73 I CA 62.110 -73 I CB 39.660 -73 I CG1 28.610 -73 I CG2 19.640 -73 I CD1 16.410 -73 I N 124.430 -74 F H 9.590 -74 F HA 5.050 -74 F HB2 3.210 -74 F HB3 3.130 -74 F HD1 7.080 -74 F HD2 7.080 -74 F HE1 7.140 -74 F HE2 7.140 -74 F HZ 6.870 -74 F C 174.940 -74 F CA 56.870 -74 F CD1 132.520 -74 F CD2 132.520 -74 F CE1 130.820 -74 F CE2 130.820 -74 F CZ 128.220 -74 F N 127.930 -75 F H 8.650 -75 F HA 5.090 -75 F HB2 3.220 -75 F HB3 3.060 -75 F HD1 7.230 -75 F HD2 7.230 -75 F HE1 6.920 -75 F HE2 6.920 -75 F HZ 6.830 -75 F C 175.940 -75 F CA 52.810 -75 F CB 36.780 -75 F CD1 130.220 -75 F CD2 130.220 -75 F CE1 130.220 -75 F CE2 130.220 -75 F CZ 128.020 -75 F N 123.930 -76 G H 9.070 -76 G HA2 4.950 -76 G HA3 4.290 -76 G C 175.540 -76 G CA 46.740 -76 G N 117.530 -77 K H 9.090 -77 K HA 4.470 -77 K HB2 2.160 -77 K HB3 1.710 -77 K HG2 1.330 -77 K HG3 1.040 -77 K HD2 1.600 -77 K HD3 1.600 -77 K HE2 2.810 -77 K HE3 2.810 -77 K C 175.840 -77 K CA 56.030 -77 K CB 31.520 -77 K CG 25.990 -77 K CD 29.320 -77 K CE 42.270 -77 K N 124.830 -78 T H 7.890 -78 T HA 4.380 -78 T HB 4.320 -78 T HG2 1.170 -78 T C 173.440 -78 T CA 62.120 -78 T CB 70.360 -78 T CG2 21.820 -78 T N 116.330 -79 S H 8.920 -79 S HA 3.870 -79 S HB2 3.640 -79 S HB3 3.210 -79 S C 175.440 -79 S CA 57.670 -79 S N 121.430 -80 I H 8.040 -80 I HA 4.150 -80 I HB 1.420 -80 I HG12 0.170 -80 I HG13 0.020 -80 I HG2 0.270 -80 I HD1 0.160 -80 I C 174.840 -80 I CA 59.350 -80 I CG1 26.140 -80 I CG2 17.800 -80 I CD1 12.590 -80 I N 124.430 -81 G H 7.340 -81 G HA2 4.540 -81 G HA3 3.150 -81 G C 172.740 -81 G CA 44.000 -81 G N 108.130 -82 G H 9.330 -82 G HA2 4.720 -82 G HA3 3.690 -82 G C 174.840 -82 G CA 43.960 -82 G N 112.230 -83 Y H 8.810 -83 Y HA 3.990 -83 Y HB2 3.120 -83 Y HB3 2.970 -83 Y HD1 7.000 -83 Y HD2 7.000 -83 Y HE1 6.800 -83 Y HE2 6.800 -83 Y C 176.440 -83 Y CA 61.540 -83 Y CB 38.220 -83 Y CD1 133.320 -83 Y CD2 133.320 -83 Y CE1 118.620 -83 Y CE2 118.620 -83 Y N 121.630 -84 S H 8.780 -84 S HA 3.600 -84 S HB2 3.790 -84 S HB3 3.790 -84 S C 176.340 -84 S CA 61.640 -84 S CB 61.640 -84 S N 112.930 -85 D H 6.920 -85 D HA 4.250 -85 D HB2 2.570 -85 D HB3 2.570 -85 D C 177.840 -85 D CA 57.110 -85 D CB 42.040 -85 D N 120.430 -86 L H 7.730 -86 L HA 3.840 -86 L HB2 1.920 -86 L HB3 1.270 -86 L HG 1.060 -86 L HD1 1.050 -86 L HD2 0.940 -86 L C 177.740 -86 L CA 57.340 -86 L CB 42.160 -86 L CG 27.550 -86 L CD1 24.060 -86 L CD2 24.020 -86 L N 120.730 -87 L H 8.480 -87 L HA 3.790 -87 L HB2 1.430 -87 L HB3 0.970 -87 L HG 1.360 -87 L HD1 0.780 -87 L HD2 0.750 -87 L C 178.340 -87 L CA 57.470 -87 L CB 41.810 -87 L CG 26.600 -87 L CD1 24.800 -87 L CD2 23.860 -87 L N 119.430 -88 E H 7.470 -88 E HA 3.990 -88 E HB2 2.080 -88 E HB3 2.080 -88 E HG2 2.330 -88 E HG3 2.260 -88 E C 178.940 -88 E CA 59.630 -88 E CB 29.600 -88 E CG 35.990 -88 E N 117.330 -89 I H 7.230 -89 I HA 3.860 -89 I HB 1.860 -89 I HG12 1.900 -89 I HG13 1.060 -89 I HG2 0.920 -89 I HD1 0.820 -89 I C 178.740 -89 I CA 64.990 -89 I CB 38.700 -89 I CG1 27.930 -89 I CG2 19.220 -89 I CD1 14.110 -89 I N 116.430 -90 D H 8.390 -90 D HA 4.670 -90 D HB2 2.750 -90 D HB3 2.590 -90 D C 180.140 -90 D CA 57.590 -90 D CB 43.010 -90 D N 121.430 -91 N H 9.160 -91 N HA 4.560 -91 N HB2 2.970 -91 N HB3 2.830 -91 N HD21 7.640 -91 N HD22 6.700 -91 N C 177.040 -91 N CA 55.180 -91 N CB 38.290 -91 N N 118.930 -91 N ND2 109.400 -92 M H 7.520 -92 M HA 4.560 -92 M HB2 2.760 -92 M HB3 2.220 -92 M HG2 2.740 -92 M HG3 2.740 -92 M C 175.440 -92 M CA 55.320 -92 M CB 32.850 -92 M CG 31.820 -92 M N 116.930 -93 D H 8.460 -93 D HA 4.780 -93 D HB2 3.160 -93 D HB3 2.590 -93 D C 175.840 -93 D CA 55.310 -93 D CB 39.650 -93 D N 119.230 -94 A H 7.630 -94 A HA 4.720 -94 A HB 1.480 -94 A C 177.940 -94 A CA 52.060 -94 A N 117.730 -95 L H 8.000 -95 L HA 3.870 -95 L HB2 1.950 -95 L HB3 1.350 -95 L HG 1.260 -95 L HD1 0.970 -95 L HD2 0.940 -95 L C 177.440 -95 L CA 57.960 -95 L CB 41.890 -95 L CG 27.330 -95 L CD1 27.590 -95 L CD2 24.070 -95 L N 121.230 -96 G H 8.760 -96 G HA2 3.960 -96 G HA3 3.300 -96 G C 176.440 -96 G CA 48.010 -96 G N 107.330 -97 D H 8.150 -97 D HA 4.340 -97 D HB2 2.670 -97 D HB3 2.670 -97 D C 179.240 -97 D CA 57.240 -97 D CB 40.470 -97 D N 122.230 -98 I H 7.860 -98 I HA 3.740 -98 I HB 1.780 -98 I HG12 1.780 -98 I HG13 1.140 -98 I HG2 0.930 -98 I HD1 0.900 -98 I C 179.140 -98 I CA 64.880 -98 I CB 38.580 -98 I CG1 29.010 -98 I CG2 17.780 -98 I CD1 14.100 -98 I N 122.230 -99 L H 8.350 -99 L HA 3.640 -99 L HB2 1.430 -99 L HB3 0.640 -99 L HG 1.320 -99 L HD1 -0.300 -99 L HD2 -0.110 -99 L C 179.140 -99 L CA 57.220 -99 L CB 39.750 -99 L CG 25.610 -99 L CD1 25.110 -99 L CD2 21.530 -99 L N 119.830 -100 S H 8.290 -100 S HA 4.140 -100 S HB2 3.980 -100 S HB3 3.980 -100 S C 178.840 -100 S CA 61.420 -100 S CB 62.900 -100 S N 113.630 -101 S H 7.990 -101 S HA 4.300 -101 S HB2 4.070 -101 S HB3 4.070 -101 S C 176.040 -101 S CA 61.530 -101 S N 118.130 -102 I H 7.350 -102 I HA 4.600 -102 I HB 2.260 -102 I HG12 1.420 -102 I HG13 1.370 -102 I HG2 0.960 -102 I HD1 0.560 -102 I C 176.940 -102 I CA 61.860 -102 I CB 38.000 -102 I CG1 27.060 -102 I CG2 17.680 -102 I CD1 14.380 -102 I N 113.530 -103 G H 7.750 -103 G HA2 4.020 -103 G HA3 4.020 -103 G C 176.640 -103 G CA 47.430 -103 G N 108.430 -104 V H 6.920 -104 V HA 4.360 -104 V HB 2.800 -104 V HG1 0.860 -104 V HG2 0.880 -104 V C 175.340 -104 V CA 61.320 -104 V CB 32.200 -104 V CG1 20.760 -104 V CG2 19.210 -104 V N 106.030 -105 L H 7.680 -105 L HA 4.760 -105 L HB2 1.730 -105 L HB3 1.390 -105 L HG 1.100 -105 L HD1 0.810 -105 L HD2 0.240 -105 L C 177.640 -105 L CA 53.840 -105 L CB 42.180 -105 L CG 26.600 -105 L CD1 26.110 -105 L CD2 22.660 -105 L N 119.930 -106 R H 8.550 -106 R HA 4.220 -106 R HB2 1.680 -106 R HB3 1.490 -106 R HG2 1.480 -106 R HG3 1.480 -106 R HD2 3.140 -106 R HD3 3.140 -106 R CA 56.690 -106 R CB 31.010 -106 R CG 27.660 -106 R CD 44.200 -106 R N 121.830 -107 T H 8.350 -107 T HA 4.370 -107 T HB 4.310 -107 T HG2 1.170 -107 T CG2 21.720 -108 C H 7.990 -108 C HA 4.360 -108 C HB2 2.970 -108 C HB3 2.920 - -S2 -36 0.841265258399 F -54 0.923771863856 E - -pH -6.50 diff --git a/train_model/shifts/A027_bmr15281.tab b/train_model/shifts/A027_bmr15281.tab deleted file mode 100644 index 254489c..0000000 --- a/train_model/shifts/A027_bmr15281.tab +++ /dev/null @@ -1,1415 +0,0 @@ -DATA SEQUENCE MTLIYKILSRAEWDAAKAQGRFEGSAVDLADGFIHLSAGEQAQETAAKWFRGQANLVLLAVEAEPLGEDLKWEASRGGARFPHLYRPLLVSEVTREADLDLDADGVPQLGDHLALE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 M HB2 2.650 -1 M HB3 2.570 -1 M HE 2.060 -1 M HG2 2.160 -1 M HG3 2.130 -1 M CA 54.930 -1 M CB 31.440 -1 M CE 17.040 -1 M CG 32.990 -2 T HA 3.830 -2 T HB 4.290 -2 T HG2 1.380 -2 T C 170.700 -2 T CA 62.020 -2 T CB 69.440 -2 T CG2 20.770 -3 L H 9.070 -3 L HA 4.890 -3 L HB2 1.770 -3 L HB3 0.760 -3 L HD1 0.840 -3 L HD2 0.620 -3 L HG 1.620 -3 L C 175.890 -3 L CA 54.290 -3 L CB 43.090 -3 L CD1 25.790 -3 L CD2 23.210 -3 L CG 26.480 -3 L N 128.460 -4 I H 8.900 -4 I HA 4.750 -4 I HB 1.680 -4 I HD1 0.560 -4 I HG12 1.090 -4 I HG13 1.090 -4 I HG2 0.930 -4 I C 174.240 -4 I CA 59.860 -4 I CB 40.990 -4 I CD1 15.780 -4 I CG1 24.220 -4 I CG2 18.590 -4 I N 115.130 -5 Y H 9.050 -5 Y HA 5.770 -5 Y HB2 2.820 -5 Y HB3 2.410 -5 Y HD1 6.850 -5 Y HD2 6.850 -5 Y HE1 6.580 -5 Y HE2 6.580 -5 Y C 176.020 -5 Y CA 57.790 -5 Y CB 42.830 -5 Y CD1 132.480 -5 Y CD2 132.480 -5 Y CE1 117.500 -5 Y CE2 117.500 -5 Y N 113.840 -6 K H 8.860 -6 K HA 4.810 -6 K HB2 1.620 -6 K HB3 1.460 -6 K HD2 2.440 -6 K HD3 1.740 -6 K HE2 3.260 -6 K HE3 3.100 -6 K HG2 1.090 -6 K HG3 1.010 -6 K C 172.830 -6 K CA 52.830 -6 K CB 36.970 -6 K CD 29.350 -6 K CE 41.600 -6 K CG 24.560 -6 K N 121.020 -7 I H 8.280 -7 I HA 4.700 -7 I HB 0.920 -7 I HD1 0.620 -7 I HG12 1.380 -7 I HG13 0.490 -7 I HG2 -0.170 -7 I C 173.770 -7 I CA 60.200 -7 I CB 38.800 -7 I CD1 14.530 -7 I CG1 28.670 -7 I CG2 18.010 -7 I N 127.640 -8 L H 8.630 -8 L HA 4.760 -8 L HB2 1.750 -8 L HB3 1.320 -8 L HD1 0.140 -8 L HD2 0.240 -8 L HG 1.680 -8 L C 173.690 -8 L CA 54.390 -8 L CB 43.480 -8 L CD1 26.640 -8 L CD2 25.360 -8 L CG 26.690 -8 L N 126.020 -9 S H 8.550 -9 S HA 4.760 -9 S HB2 4.500 -9 S HB3 4.150 -9 S C 175.190 -9 S CA 58.380 -9 S CB 65.090 -9 S N 114.970 -10 R H 9.080 -10 R HA 4.040 -10 R HB2 2.080 -10 R HB3 1.930 -10 R HD2 3.370 -10 R HD3 3.270 -10 R HE 7.330 -10 R HG2 1.840 -10 R HG3 1.660 -10 R C 177.880 -10 R CA 59.070 -10 R CB 28.640 -10 R CD 42.500 -10 R CG 25.610 -10 R N 123.110 -10 R NE 83.510 -11 A H 8.750 -11 A HA 4.250 -11 A HB 1.490 -11 A C 181.880 -11 A CA 55.350 -11 A CB 18.070 -11 A N 119.120 -12 E H 7.960 -12 E HA 4.180 -12 E HB2 2.470 -12 E HB3 2.170 -12 E HG2 2.480 -12 E HG3 2.430 -12 E C 179.610 -12 E CA 58.970 -12 E CB 30.940 -12 E CG 37.860 -12 E N 117.640 -13 W H 8.590 -13 W HA 4.940 -13 W HB2 3.190 -13 W HB3 2.960 -13 W HD1 7.030 -13 W HE1 10.410 -13 W HE3 7.140 -13 W HH2 6.920 -13 W HZ2 7.340 -13 W HZ3 6.470 -13 W C 176.860 -13 W CA 57.710 -13 W CB 30.870 -13 W CD1 126.840 -13 W CE3 122.650 -13 W CH2 124.220 -13 W CZ2 114.380 -13 W CZ3 119.810 -13 W N 123.070 -13 W NE1 129.670 -14 D H 9.260 -14 D HA 4.050 -14 D HB2 2.660 -14 D HB3 2.480 -14 D C 180.150 -14 D CA 57.630 -14 D CB 39.330 -14 D N 119.680 -15 A H 7.600 -15 A HA 4.160 -15 A HB 1.540 -15 A C 180.150 -15 A CA 54.880 -15 A CB 17.730 -15 A N 121.590 -16 A H 7.940 -16 A HA 4.330 -16 A HB 1.580 -16 A C 180.130 -16 A CA 54.520 -16 A CB 18.970 -16 A N 121.950 -17 K H 8.320 -17 K HA 3.460 -17 K HB2 1.390 -17 K HB3 1.350 -17 K HD2 1.230 -17 K HD3 1.200 -17 K HE2 2.520 -17 K HE3 2.330 -17 K HG2 0.440 -17 K HG3 0.230 -17 K C 179.160 -17 K CA 59.940 -17 K CB 31.290 -17 K CD 29.030 -17 K CE 41.360 -17 K CG 25.170 -17 K N 117.000 -18 A H 7.300 -18 A HA 4.100 -18 A HB 1.470 -18 A C 178.970 -18 A CA 54.380 -18 A CB 18.000 -18 A N 119.070 -19 Q H 7.440 -19 Q HA 4.540 -19 Q HB2 2.260 -19 Q HB3 2.260 -19 Q HE21 7.410 -19 Q HE22 6.960 -19 Q HG2 2.670 -19 Q HG3 2.520 -19 Q C 176.640 -19 Q CA 55.620 -19 Q CB 29.940 -19 Q CD 179.670 -19 Q CG 33.310 -19 Q N 112.960 -19 Q NE2 111.090 -20 G H 8.280 -20 G HA2 4.450 -20 G HA3 3.630 -20 G C 174.040 -20 G CA 45.430 -20 G N 107.660 -21 R H 7.790 -21 R HA 5.120 -21 R HB2 1.990 -21 R HB3 1.400 -21 R HD2 3.050 -21 R HD3 2.900 -21 R HE 7.610 -21 R HG2 1.490 -21 R HG3 1.220 -21 R C 171.580 -21 R CA 54.750 -21 R CB 31.980 -21 R CD 43.340 -21 R CG 25.520 -21 R N 116.260 -21 R NE 84.130 -22 F H 9.820 -22 F HA 5.180 -22 F HB2 3.030 -22 F HB3 3.030 -22 F HD1 7.290 -22 F HD2 7.290 -22 F C 173.860 -22 F CA 54.780 -22 F CB 41.430 -22 F CD1 131.280 -22 F CD2 131.280 -22 F N 121.110 -23 E H 9.050 -23 E HA 3.890 -23 E HB2 1.990 -23 E HB3 1.810 -23 E HG2 2.120 -23 E HG3 1.900 -23 E C 174.890 -23 E CA 56.640 -23 E CB 29.850 -23 E CG 37.160 -23 E N 124.480 -24 G HA2 4.210 -24 G HA3 3.110 -24 G C 173.340 -24 G CA 44.970 -25 S H 9.880 -25 S HA 4.880 -25 S HB2 4.320 -25 S HB3 4.320 -25 S C 173.820 -25 S CA 57.410 -25 S CB 65.250 -25 S N 120.500 -26 A H 9.100 -26 A HA 3.960 -26 A HB 1.440 -26 A C 181.130 -26 A CA 56.530 -26 A CB 17.790 -26 A N 122.820 -27 V H 7.930 -27 V HA 3.590 -27 V HB 1.590 -27 V HG1 0.430 -27 V HG2 0.670 -27 V C 176.660 -27 V CA 65.120 -27 V CB 31.550 -27 V CG1 20.300 -27 V CG2 21.740 -27 V N 117.120 -28 D H 6.930 -28 D HA 4.510 -28 D HB2 2.920 -28 D HB3 2.660 -28 D C 178.430 -28 D CA 56.450 -28 D CB 41.180 -28 D N 120.940 -29 L H 8.310 -29 L HA 3.760 -29 L HB2 1.600 -29 L HB3 1.280 -29 L HD1 0.630 -29 L HD2 0.560 -29 L HG 1.390 -29 L C 180.120 -29 L CA 56.950 -29 L CB 41.280 -29 L CD1 25.020 -29 L CD2 22.200 -29 L CG 26.790 -29 L N 118.070 -30 A H 7.460 -30 A HA 4.000 -30 A HB 1.360 -30 A C 179.400 -30 A CA 54.390 -30 A CB 17.970 -30 A N 120.240 -31 D H 7.680 -31 D HA 4.410 -31 D HB2 1.850 -31 D HB3 1.850 -31 D C 176.640 -31 D CA 55.130 -31 D CB 39.950 -31 D N 116.620 -32 G H 7.910 -32 G HA2 4.090 -32 G HA3 3.600 -32 G C 173.200 -32 G CA 44.980 -32 G N 106.410 -33 F H 7.230 -33 F HA 4.210 -33 F HB2 1.840 -33 F HB3 1.450 -33 F HD1 5.990 -33 F HD2 5.990 -33 F HE1 5.590 -33 F HE2 5.590 -33 F HZ 6.540 -33 F C 171.420 -33 F CA 55.250 -33 F CB 37.040 -33 F CD1 132.140 -33 F CD2 132.140 -33 F CE1 128.640 -33 F CE2 128.640 -33 F CZ 127.290 -33 F N 114.790 -34 I H 8.640 -34 I HA 3.820 -34 I HB 1.870 -34 I HD1 0.820 -34 I HG12 1.630 -34 I HG13 0.580 -34 I HG2 0.900 -34 I C 177.050 -34 I CA 60.590 -34 I CB 39.130 -34 I CD1 14.030 -34 I CG1 28.720 -34 I CG2 17.060 -34 I N 113.510 -35 H H 9.200 -35 H HA 4.450 -35 H HB2 3.360 -35 H HB3 3.160 -35 H HD2 7.460 -35 H C 175.770 -35 H CA 57.620 -35 H CB 29.620 -35 H CD2 120.270 -35 H N 127.410 -36 L H 8.450 -36 L HA 5.190 -36 L HB2 1.650 -36 L HB3 1.550 -36 L HD1 0.730 -36 L HD2 0.670 -36 L HG 1.610 -36 L C 174.840 -36 L CA 55.880 -36 L CB 44.400 -36 L CD1 27.740 -36 L CD2 25.880 -36 L CG 28.370 -36 L N 125.500 -37 S H 9.130 -37 S HA 5.280 -37 S HB2 3.970 -37 S HB3 3.640 -37 S C 174.460 -37 S CA 57.850 -37 S CB 66.640 -37 S N 112.220 -38 A H 9.660 -38 A HA 4.970 -38 A HB 1.780 -38 A C 179.670 -38 A CA 52.170 -38 A CB 19.210 -38 A N 126.530 -39 G H 10.160 -39 G HA2 4.250 -39 G HA3 3.720 -39 G C 176.260 -39 G CA 49.030 -39 G N 111.430 -40 E H 9.370 -40 E HA 4.230 -40 E HB2 2.120 -40 E HB3 2.120 -40 E HG2 2.350 -40 E HG3 2.350 -40 E C 176.450 -40 E CA 58.490 -40 E CB 28.660 -40 E CG 36.330 -40 E N 116.670 -41 Q H 7.500 -41 Q HA 4.750 -41 Q HB2 2.360 -41 Q HB3 2.360 -41 Q HE21 7.000 -41 Q HE22 6.280 -41 Q HG2 2.440 -41 Q HG3 2.210 -41 Q C 177.760 -41 Q CA 55.490 -41 Q CB 30.520 -41 Q CD 178.270 -41 Q CG 33.500 -41 Q N 115.260 -41 Q NE2 110.350 -42 A H 7.520 -42 A HA 3.930 -42 A HB 1.150 -42 A C 177.860 -42 A CA 56.570 -42 A CB 18.110 -42 A N 122.530 -43 Q H 9.200 -43 Q HA 3.940 -43 Q HB2 2.060 -43 Q HB3 1.970 -43 Q HE21 6.800 -43 Q HE22 8.100 -43 Q HG2 2.400 -43 Q HG3 2.330 -43 Q C 177.940 -43 Q CA 58.540 -43 Q CB 28.680 -43 Q CD 179.760 -43 Q CG 33.840 -43 Q N 118.080 -43 Q NE2 115.890 -44 E H 8.610 -44 E HA 4.210 -44 E HB2 2.140 -44 E HB3 2.140 -44 E HG2 2.350 -44 E HG3 2.350 -44 E C 179.120 -44 E CA 59.110 -44 E CB 28.710 -44 E CG 36.320 -44 E N 121.470 -45 T H 8.290 -45 T HA 4.120 -45 T HB 4.500 -45 T HG2 1.500 -45 T C 176.260 -45 T CA 66.770 -45 T CB 68.810 -45 T CG2 22.090 -45 T N 117.010 -46 A H 8.280 -46 A HA 4.250 -46 A HB 1.390 -46 A C 178.660 -46 A CA 55.270 -46 A CB 18.350 -46 A N 122.610 -47 A H 8.070 -47 A HA 3.950 -47 A HB 1.520 -47 A C 178.580 -47 A CA 54.890 -47 A CB 18.760 -47 A N 116.550 -48 K H 8.090 -48 K HA 3.940 -48 K HB2 1.540 -48 K HB3 1.110 -48 K HD2 1.380 -48 K HD3 1.310 -48 K HE2 2.670 -48 K HE3 2.570 -48 K HG2 0.880 -48 K HG3 0.500 -48 K C 179.160 -48 K CA 58.420 -48 K CB 32.990 -48 K CD 28.810 -48 K CE 41.930 -48 K CG 24.660 -48 K N 114.750 -49 W H 7.980 -49 W HA 4.810 -49 W HB2 2.910 -49 W HB3 2.760 -49 W HD1 7.380 -49 W HE1 10.230 -49 W HE3 7.630 -49 W HH2 7.120 -49 W HZ2 7.410 -49 W HZ3 7.080 -49 W C 176.950 -49 W CA 57.020 -49 W CB 31.320 -49 W CD1 127.410 -49 W CE3 121.030 -49 W CH2 124.560 -49 W CZ2 114.400 -49 W CZ3 121.840 -49 W N 113.920 -49 W NE1 128.680 -50 F H 7.740 -50 F HA 4.920 -50 F HB2 3.680 -50 F HB3 2.930 -50 F HD1 7.290 -50 F HD2 7.290 -50 F HZ 7.340 -50 F C 174.190 -50 F CA 57.640 -50 F CB 39.470 -50 F CD1 132.370 -50 F CD2 132.370 -50 F CZ 130.300 -50 F N 115.970 -51 R H 7.390 -51 R HA 4.200 -51 R HB2 2.030 -51 R HB3 1.770 -51 R HD2 3.210 -51 R HD3 3.210 -51 R HE 7.240 -51 R HG2 1.540 -51 R HG3 1.540 -51 R C 179.160 -51 R CA 58.090 -51 R CB 29.900 -51 R CD 43.310 -51 R CG 27.790 -51 R N 118.560 -51 R NE 83.670 -52 G H 10.260 -52 G HA2 4.180 -52 G HA3 3.750 -52 G C 174.010 -52 G CA 45.380 -52 G N 113.620 -53 Q H 7.600 -53 Q HA 4.440 -53 Q HB2 2.260 -53 Q HB3 2.190 -53 Q HE21 7.890 -53 Q HE22 6.650 -53 Q HG2 2.320 -53 Q HG3 2.320 -53 Q C 172.960 -53 Q CA 56.140 -53 Q CB 28.990 -53 Q CD 179.510 -53 Q CG 33.780 -53 Q N 119.860 -53 Q NE2 112.640 -54 A H 8.190 -54 A HA 4.340 -54 A HB 1.430 -54 A C 177.310 -54 A CA 51.240 -54 A CB 20.390 -54 A N 123.950 -55 N H 8.900 -55 N HA 4.600 -55 N HB2 3.020 -55 N HB3 2.970 -55 N HD21 7.780 -55 N HD22 7.040 -55 N C 174.110 -55 N CA 53.850 -55 N CB 37.520 -55 N CG 178.620 -55 N N 113.200 -55 N ND2 114.310 -56 L H 8.540 -56 L HA 4.680 -56 L HB2 1.850 -56 L HB3 0.960 -56 L HD1 0.860 -56 L HD2 0.670 -56 L HG 1.540 -56 L C 176.840 -56 L CA 54.250 -56 L CB 45.190 -56 L CD1 27.620 -56 L CD2 21.740 -56 L CG 25.750 -56 L N 116.840 -57 V H 9.210 -57 V HA 4.630 -57 V HB 1.500 -57 V HG1 0.410 -57 V HG2 0.750 -57 V C 172.500 -57 V CA 59.830 -57 V CB 35.240 -57 V CG1 21.110 -57 V CG2 21.150 -57 V N 120.870 -58 L H 8.860 -58 L HA 4.760 -58 L HB2 1.580 -58 L HB3 0.990 -58 L HD1 0.750 -58 L HD2 0.590 -58 L HG 1.310 -58 L C 175.380 -58 L CA 52.150 -58 L CB 46.250 -58 L CD1 24.610 -58 L CD2 26.330 -58 L CG 26.790 -58 L N 123.900 -59 L H 9.270 -59 L HA 4.710 -59 L HB2 1.440 -59 L HB3 0.850 -59 L HD1 -0.320 -59 L HD2 -0.740 -59 L HG 0.840 -59 L C 175.290 -59 L CA 52.620 -59 L CB 42.290 -59 L CD1 24.130 -59 L CD2 19.940 -59 L CG 24.780 -59 L N 125.400 -60 A H 8.330 -60 A HA 4.740 -60 A HB 1.240 -60 A C 175.660 -60 A CA 50.180 -60 A CB 21.610 -60 A N 124.040 -61 V H 8.940 -61 V HA 4.240 -61 V HB 1.650 -61 V HG1 0.840 -61 V HG2 0.650 -61 V C 174.700 -61 V CA 60.630 -61 V CB 36.500 -61 V CG1 21.190 -61 V CG2 21.030 -61 V N 123.500 -62 E H 8.490 -62 E HA 4.550 -62 E HB2 1.910 -62 E HB3 1.910 -62 E HG2 2.330 -62 E HG3 2.270 -62 E C 177.730 -62 E CA 56.740 -62 E CB 29.240 -62 E CG 35.370 -62 E N 127.180 -63 A H 9.170 -63 A HA 3.990 -63 A HB 1.470 -63 A C 180.340 -63 A CA 54.710 -63 A CB 19.360 -63 A N 126.890 -64 E H 9.570 -64 E HA 4.150 -64 E HB2 2.340 -64 E HB3 1.980 -64 E HG2 2.750 -64 E HG3 2.390 -64 E C 177.130 -64 E CA 63.400 -64 E CB 25.610 -64 E CG 38.090 -64 E N 119.790 -65 P HA 4.440 -65 P HB2 2.400 -65 P HB3 1.860 -65 P HD2 3.820 -65 P HD3 3.470 -65 P HG2 1.980 -65 P HG3 1.910 -65 P C 177.360 -65 P CA 64.840 -65 P CB 31.200 -65 P CD 51.020 -65 P CG 27.800 -66 L H 7.410 -66 L HA 4.020 -66 L HB2 2.030 -66 L HB3 1.340 -66 L HD1 0.910 -66 L HD2 0.760 -66 L HG 2.050 -66 L C 178.560 -66 L CA 55.720 -66 L CB 41.210 -66 L CD1 26.920 -66 L CD2 21.790 -66 L CG 26.210 -66 L N 114.420 -67 G H 7.730 -67 G HA2 4.020 -67 G HA3 3.910 -67 G C 175.960 -67 G CA 45.920 -67 G N 103.670 -68 E H 8.890 -68 E HA 4.220 -68 E HB2 2.160 -68 E HB3 1.970 -68 E HG2 2.330 -68 E HG3 2.330 -68 E C 176.340 -68 E CA 57.520 -68 E CB 29.170 -68 E CG 36.290 -68 E N 120.680 -69 D H 7.630 -69 D HA 4.590 -69 D HB2 2.610 -69 D HB3 2.580 -69 D C 174.700 -69 D CA 55.940 -69 D CB 41.440 -69 D N 115.910 -70 L H 7.430 -70 L HA 4.850 -70 L HB2 2.120 -70 L HB3 0.980 -70 L HD1 0.390 -70 L HD2 0.830 -70 L HG 0.940 -70 L C 174.290 -70 L CA 53.140 -70 L CB 42.890 -70 L CD1 23.500 -70 L CD2 26.520 -70 L CG 26.930 -70 L N 121.010 -71 K H 9.110 -71 K HA 4.720 -71 K HB2 1.690 -71 K HB3 1.610 -71 K HD2 1.480 -71 K HD3 1.220 -71 K HE2 2.670 -71 K HE3 2.560 -71 K HG2 1.270 -71 K HG3 1.270 -71 K C 175.180 -71 K CA 53.890 -71 K CB 35.330 -71 K CD 28.600 -71 K CE 42.140 -71 K CG 24.910 -71 K N 125.600 -72 W H 8.980 -72 W HA 4.720 -72 W HB2 3.010 -72 W HB3 2.640 -72 W HD1 7.190 -72 W HE1 10.310 -72 W HE3 6.920 -72 W HH2 6.970 -72 W HZ2 7.130 -72 W HZ3 6.960 -72 W C 176.420 -72 W CA 55.740 -72 W CB 27.650 -72 W CD1 127.730 -72 W CE3 119.430 -72 W CH2 123.330 -72 W CZ2 113.850 -72 W CZ3 121.160 -72 W N 125.330 -72 W NE1 131.100 -73 E H 8.560 -73 E HA 4.760 -73 E HB2 2.040 -73 E HB3 1.610 -73 E HG2 2.120 -73 E HG3 1.950 -73 E C 175.490 -73 E CA 55.070 -73 E CB 32.480 -73 E CG 37.080 -73 E N 122.720 -74 A H 8.960 -74 A HA 4.740 -74 A HB 1.370 -74 A C 177.830 -74 A CA 52.110 -74 A CB 19.930 -74 A N 126.740 -75 S H 8.760 -75 S HA 4.850 -75 S HB2 4.280 -75 S HB3 4.120 -75 S C 176.110 -75 S CA 56.820 -75 S CB 65.110 -75 S N 117.170 -76 R HA 4.190 -76 R HB2 1.980 -76 R HB3 1.980 -76 R HD2 3.260 -76 R HD3 3.260 -76 R HE 7.250 -76 R HG2 1.760 -76 R HG3 1.760 -76 R CA 58.760 -76 R CB 29.740 -76 R CD 43.160 -76 R CG 27.190 -77 G C 175.310 -78 G H 8.040 -78 G HA2 4.390 -78 G HA3 3.790 -78 G C 173.530 -78 G CA 45.160 -78 G N 109.750 -79 A H 7.880 -79 A HA 4.360 -79 A HB 1.300 -79 A C 176.700 -79 A CA 52.010 -79 A CB 20.030 -79 A N 123.290 -80 R H 8.380 -80 R HA 4.630 -80 R HB2 1.760 -80 R HB3 1.530 -80 R HD2 3.070 -80 R HD3 3.070 -80 R HE 7.600 -80 R HG2 1.690 -80 R HG3 1.370 -80 R C 175.740 -80 R CA 55.490 -80 R CB 31.940 -80 R CD 43.380 -80 R CG 27.940 -80 R N 118.570 -80 R NE 83.630 -81 F H 8.720 -81 F HA 5.160 -81 F HB2 3.200 -81 F HB3 2.700 -81 F HD1 7.550 -81 F HD2 7.550 -81 F HE1 7.370 -81 F HE2 7.370 -81 F HZ 7.410 -81 F C 172.840 -81 F CA 54.810 -81 F CB 42.100 -81 F CD1 132.300 -81 F CD2 132.300 -81 F CE1 131.360 -81 F CE2 131.360 -81 F CZ 129.900 -81 F N 123.200 -82 P HA 3.630 -82 P HB2 1.020 -82 P HB3 -0.390 -82 P HD2 4.070 -82 P HD3 3.720 -82 P HG2 1.840 -82 P HG3 1.340 -82 P C 174.540 -82 P CA 61.210 -82 P CB 29.360 -82 P CD 49.430 -82 P CG 25.910 -83 H H 8.830 -83 H HA 5.330 -83 H HB2 3.010 -83 H HB3 1.840 -83 H HD2 7.090 -83 H C 172.980 -83 H CA 50.560 -83 H CB 33.100 -83 H CD2 118.360 -83 H N 123.910 -84 L H 9.060 -84 L HA 5.160 -84 L HB2 2.040 -84 L HB3 1.000 -84 L HD1 0.850 -84 L HD2 0.770 -84 L HG 1.930 -84 L C 176.730 -84 L CA 53.690 -84 L CB 45.230 -84 L CD1 26.900 -84 L CD2 23.250 -84 L CG 26.900 -84 L N 124.640 -85 Y H 9.060 -85 Y HA 4.510 -85 Y HB2 3.570 -85 Y HB3 2.880 -85 Y HD1 7.210 -85 Y HD2 7.210 -85 Y HE1 6.530 -85 Y HE2 6.530 -85 Y C 173.650 -85 Y CA 59.900 -85 Y CB 35.940 -85 Y CD1 132.950 -85 Y CD2 132.950 -85 Y CE1 117.630 -85 Y CE2 117.630 -85 Y N 130.760 -86 R H 7.430 -86 R HA 4.680 -86 R HB2 2.290 -86 R HB3 1.720 -86 R HD2 3.110 -86 R HD3 3.040 -86 R HE 7.580 -86 R HG2 1.420 -86 R HG3 1.220 -86 R C 171.950 -86 R CA 54.820 -86 R CB 28.070 -86 R CD 43.520 -86 R CG 24.990 -86 R N 113.820 -86 R NE 83.360 -87 P HA 4.300 -87 P HB2 1.750 -87 P HB3 1.500 -87 P HD2 3.740 -87 P HD3 3.540 -87 P HG2 1.990 -87 P HG3 1.920 -87 P C 175.800 -87 P CA 63.360 -87 P CB 32.120 -87 P CD 50.500 -87 P CG 27.690 -88 L H 8.100 -88 L HA 4.290 -88 L HB2 2.090 -88 L HB3 1.290 -88 L HD1 0.900 -88 L HD2 0.640 -88 L HG 1.680 -88 L C 175.980 -88 L CA 53.540 -88 L CB 45.410 -88 L CD1 23.970 -88 L CD2 26.050 -88 L CG 26.140 -88 L N 125.370 -89 L H 9.220 -89 L HA 4.560 -89 L HB2 1.710 -89 L HB3 1.710 -89 L HD1 0.860 -89 L HD2 0.850 -89 L HG 1.710 -89 L C 179.330 -89 L CA 55.080 -89 L CB 41.320 -89 L CD1 25.490 -89 L CD2 22.420 -89 L CG 27.010 -89 L N 127.720 -90 V H 7.670 -90 V HA 3.790 -90 V HB 1.950 -90 V HG1 0.900 -90 V HG2 0.710 -90 V C 178.540 -90 V CA 66.700 -90 V CB 31.190 -90 V CG1 21.030 -90 V CG2 22.310 -90 V N 122.120 -91 S H 8.130 -91 S HA 4.280 -91 S HB2 4.080 -91 S HB3 3.830 -91 S C 175.360 -91 S CA 59.690 -91 S CB 62.380 -91 S N 111.870 -92 E H 7.600 -92 E HA 4.220 -92 E HB2 2.550 -92 E HB3 2.080 -92 E HG2 2.260 -92 E HG3 2.260 -92 E C 175.750 -92 E CA 56.460 -92 E CB 29.370 -92 E CG 38.060 -92 E N 119.780 -93 V H 7.490 -93 V HA 4.050 -93 V HB 2.460 -93 V HG1 0.830 -93 V HG2 0.970 -93 V C 176.120 -93 V CA 63.110 -93 V CB 32.170 -93 V CG1 22.350 -93 V CG2 22.530 -93 V N 120.650 -94 T H 9.000 -94 T HA 4.260 -94 T HB 3.970 -94 T HG2 1.210 -94 T C 174.690 -94 T CA 64.300 -94 T CB 69.180 -94 T CG2 21.870 -94 T N 124.220 -95 R H 7.510 -95 R HA 4.650 -95 R HB2 1.770 -95 R HB3 1.770 -95 R HD2 3.200 -95 R HD3 3.200 -95 R HE 7.410 -95 R HG2 1.560 -95 R HG3 1.490 -95 R C 173.020 -95 R CA 55.740 -95 R CB 33.650 -95 R CD 43.230 -95 R CG 27.460 -95 R N 118.090 -95 R NE 84.580 -96 E H 8.540 -96 E HA 5.330 -96 E HB2 1.690 -96 E HB3 1.650 -96 E HG2 2.180 -96 E HG3 2.030 -96 E C 174.510 -96 E CA 53.280 -96 E CB 33.460 -96 E CG 35.380 -96 E N 121.250 -97 A H 8.280 -97 A HA 4.540 -97 A HB 0.850 -97 A C 175.260 -97 A CA 51.230 -97 A CB 21.960 -97 A N 122.640 -98 D H 8.400 -98 D HA 4.850 -98 D HB2 2.730 -98 D HB3 2.460 -98 D C 176.120 -98 D CA 54.690 -98 D CB 41.560 -98 D N 121.520 -99 L H 7.850 -99 L HA 4.770 -99 L HB2 1.690 -99 L HB3 1.040 -99 L HD1 0.520 -99 L HD2 0.620 -99 L HG 1.380 -99 L C 176.280 -99 L CA 53.410 -99 L CB 44.090 -99 L CD1 25.640 -99 L CD2 23.310 -99 L CG 25.820 -99 L N 119.700 -100 D H 9.210 -100 D HA 4.930 -100 D HB2 2.710 -100 D HB3 2.580 -100 D C 174.990 -100 D CA 52.550 -100 D CB 43.230 -100 D N 122.750 -101 L H 8.530 -101 L HA 4.640 -101 L HB2 1.810 -101 L HB3 1.150 -101 L HD1 0.720 -101 L HD2 0.650 -101 L HG 1.660 -101 L C 178.230 -101 L CA 53.350 -101 L CB 44.240 -101 L CD1 24.380 -101 L CD2 21.000 -101 L CG 26.650 -101 L N 117.960 -102 D H 8.030 -102 D HA 4.620 -102 D HB2 3.350 -102 D HB3 2.610 -102 D C 178.210 -102 D CA 52.160 -102 D CB 40.970 -102 D N 120.430 -103 A H 8.380 -103 A HA 4.100 -103 A HB 1.420 -103 A C 178.560 -103 A CA 54.510 -103 A CB 18.470 -103 A N 119.560 -104 D H 8.030 -104 D HA 4.810 -104 D HB2 2.830 -104 D HB3 2.670 -104 D C 176.140 -104 D CA 53.940 -104 D CB 41.760 -104 D N 116.020 -105 G H 8.200 -105 G HA2 4.290 -105 G HA3 3.660 -105 G C 173.670 -105 G CA 45.600 -105 G N 107.310 -106 V H 8.890 -106 V HA 4.080 -106 V HB 2.300 -106 V HG1 0.850 -106 V HG2 0.900 -106 V C 175.560 -106 V CA 61.220 -106 V CB 32.240 -106 V CG1 20.260 -106 V CG2 22.330 -106 V N 125.010 -107 P HA 4.740 -107 P HB2 1.960 -107 P HB3 1.580 -107 P HD2 4.210 -107 P HD3 3.180 -107 P HG2 1.890 -107 P HG3 1.750 -107 P C 176.060 -107 P CA 62.540 -107 P CB 31.650 -107 P CD 51.180 -107 P CG 28.100 -108 Q H 8.560 -108 Q HA 4.500 -108 Q HB2 2.150 -108 Q HB3 2.060 -108 Q HE21 7.180 -108 Q HE22 6.990 -108 Q HG2 2.430 -108 Q HG3 2.430 -108 Q C 176.250 -108 Q CA 54.760 -108 Q CB 29.380 -108 Q CD 180.090 -108 Q CG 33.850 -108 Q N 122.070 -108 Q NE2 114.930 -109 L H 8.850 -109 L HA 4.330 -109 L HB2 1.570 -109 L HB3 1.490 -109 L HD1 0.580 -109 L HD2 0.520 -109 L HG 1.500 -109 L C 178.180 -109 L CA 56.390 -109 L CB 41.750 -109 L CD1 26.020 -109 L CD2 26.590 -109 L CG 29.810 -109 L N 125.400 -110 G H 8.810 -110 G HA2 3.950 -110 G HA3 3.550 -110 G C 176.030 -110 G CA 48.610 -110 G N 108.870 -111 D H 8.670 -111 D HA 4.320 -111 D HB2 2.340 -111 D HB3 1.950 -111 D C 177.190 -111 D CA 56.100 -111 D CB 39.650 -111 D N 118.930 -112 H H 7.470 -112 H HA 4.480 -112 H HB2 2.950 -112 H HB3 2.650 -112 H HD2 6.860 -112 H HE1 7.830 -112 H C 177.150 -112 H CA 56.560 -112 H CB 31.510 -112 H CD2 118.040 -112 H CE1 139.380 -112 H N 116.110 -113 L H 7.530 -113 L HA 4.150 -113 L HB2 1.590 -113 L HB3 1.360 -113 L HD1 0.690 -113 L HD2 0.120 -113 L HG 1.480 -113 L C 177.390 -113 L CA 55.370 -113 L CB 41.870 -113 L CD1 25.810 -113 L CD2 21.390 -113 L CG 25.930 -113 L N 118.400 -114 A H 7.650 -114 A HA 4.230 -114 A HB 1.370 -114 A C 177.720 -114 A CA 52.690 -114 A CB 18.360 -114 A N 121.320 -115 L H 7.760 -115 L HA 4.150 -115 L HB2 1.630 -115 L HB3 1.490 -115 L HD1 0.900 -115 L HD2 0.810 -115 L HG 1.640 -115 L C 177.850 -115 L CA 55.630 -115 L CB 41.860 -115 L CD1 24.940 -115 L CD2 22.930 -115 L CG 26.580 -115 L N 119.000 -116 E H 8.100 -116 E HA 4.140 -116 E HB2 1.900 -116 E HB3 1.900 -116 E HG2 2.230 -116 E HG3 2.120 -116 E C 176.390 -116 E CA 56.840 -116 E CB 30.000 -116 E CG 36.070 -116 E N 119.080 - -S2 -1 0.882940125339 M -2 0.884628602002 T -3 0.891373738963 L -4 0.902555672628 I -5 0.912902627169 Y -6 0.915704015863 K -7 0.887534955485 I -8 0.856376205762 L -9 0.838019127025 S -10 0.852727572922 R -11 0.863570200449 A -12 0.878256132795 E -13 0.876035557163 W -14 0.889464748687 D -15 0.884346952436 A -16 0.883690169813 A -17 0.875445767857 K -18 0.838788768508 A -19 0.825138544832 Q -20 0.82782398447 G -21 0.870275200909 R -22 0.878606467011 F -23 0.859749335167 E -24 0.854450838804 G -25 0.86123104476 S -26 0.887518018571 A -27 0.890013235177 V -28 0.89501772143 D -29 0.881898657002 L -30 0.853662731589 A -31 0.843628910824 D -32 0.840886991727 G -33 0.867479579213 F -34 0.864802863139 I -35 0.868106640111 H -36 0.859945384096 L -37 0.865486879773 S -38 0.86628170073 A -39 0.870555818657 G -40 0.865552481569 E -41 0.866448683677 Q -42 0.866123972958 A -43 0.875080538394 Q -44 0.874701634723 E -45 0.870544066047 T -46 0.857778640081 A -47 0.847706021151 A -48 0.840599853889 K -49 0.834505451954 W -50 0.827910117028 F -51 0.813701656648 R -52 0.781742616046 G -53 0.749369567423 Q -54 0.735890534671 A -55 0.774059374961 N -56 0.831918344202 L -57 0.887825485642 V -58 0.89787798276 L -59 0.891598506322 L -60 0.872010026727 A -61 0.858262662656 V -62 0.868178129391 E -63 0.88718527581 A -64 0.903408462394 E -65 0.848077909924 P -66 0.793655257185 L -67 0.760537705684 G -68 0.788350499949 E -69 0.836915813562 D -70 0.868823195666 L -71 0.855885311765 K -72 0.810801966033 W -73 0.788207387502 E -74 0.786461996757 A -75 0.801291754615 S -76 0.783834192171 R -77 0.742576468553 G -78 0.691308036716 G -79 0.68161448288 A -80 0.722760643686 R -81 0.807229423074 F -82 0.878984547908 P -83 0.90285728 H -84 0.89276123034 L -85 0.863952372875 Y -86 0.828193092091 R -87 0.79328518214 P -88 0.798992202582 L -89 0.817512330498 L -90 0.838147744652 V -91 0.777146904 S -92 0.730449904415 E -93 0.727365865442 V -94 0.789989861205 T -95 0.85602752285 R -96 0.874046224078 E -97 0.859751506278 A -98 0.831437766667 D -99 0.82046850166 L -100 0.810304173242 D -101 0.8165080305 L -102 0.797572545216 D -103 0.7625378963 A -104 0.733300336763 D -105 0.730605130476 G -106 0.749212358677 V -107 0.732494374125 P -108 0.724308783264 Q -109 0.740986302058 L -110 0.803433146984 G -111 0.839381143892 D -112 0.810121096025 H -113 0.709882540249 L -114 0.625276119238 A -115 0.568040173666 L -116 0.556276124841 E - -pH -6.50 diff --git a/train_model/shifts/A028_bmr15530.tab b/train_model/shifts/A028_bmr15530.tab deleted file mode 100644 index 1fa9b21..0000000 --- a/train_model/shifts/A028_bmr15530.tab +++ /dev/null @@ -1,1468 +0,0 @@ -DATA SEQUENCE VKLMIIEGEVVSLYLSLPPYKEIFKKILGFEPYEGTLNLKLDREFDINKFKYIETEDFEFNGKRFFGVKVLPIKILIGNKKIDGAIVVPKKTYHSSEIIEIIAPMKLREQFNLKDGDVIKILIKGDKDE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -2 V HA 3.720 -2 V HB 1.990 -2 V HG1 0.950 -2 V HG2 0.960 -2 V C 175.760 -2 V CA 62.270 -2 V CB 32.680 -2 V CG1 20.460 -2 V CG2 19.930 -3 K H 8.450 -3 K HA 4.360 -3 K HB2 1.790 -3 K HB3 1.690 -3 K HD2 1.620 -3 K HD3 1.620 -3 K HE2 2.910 -3 K HE3 2.910 -3 K HG2 1.340 -3 K HG3 1.340 -3 K C 175.670 -3 K CA 56.210 -3 K CB 33.260 -3 K CD 29.030 -3 K CE 41.910 -3 K CG 24.710 -3 K N 126.110 -4 L H 8.250 -4 L HA 4.630 -4 L HB2 1.590 -4 L HB3 1.410 -4 L HD1 0.830 -4 L HD2 0.810 -4 L HG 1.540 -4 L C 176.190 -4 L CA 54.570 -4 L CB 43.210 -4 L CD1 24.980 -4 L CD2 24.250 -4 L CG 26.900 -4 L N 124.200 -5 M H 8.830 -5 M HA 4.620 -5 M HB2 2.080 -5 M HB3 2.080 -5 M HG2 2.490 -5 M HG3 2.490 -5 M C 173.600 -5 M CA 54.990 -5 M CB 34.510 -5 M CG 31.680 -5 M N 124.480 -6 I H 8.150 -6 I HA 5.090 -6 I HB 1.630 -6 I HD1 0.740 -6 I HG12 1.450 -6 I HG13 0.860 -6 I HG2 0.710 -6 I C 176.310 -6 I CA 59.760 -6 I CB 39.480 -6 I CD1 13.110 -6 I CG1 28.110 -6 I CG2 17.550 -6 I N 125.110 -7 I H 8.960 -7 I HA 4.460 -7 I HB 1.560 -7 I HD1 0.740 -7 I HG12 1.310 -7 I HG13 0.950 -7 I HG2 0.860 -7 I C 174.130 -7 I CA 59.040 -7 I CB 41.500 -7 I CD1 13.550 -7 I CG1 26.860 -7 I CG2 17.980 -7 I N 127.280 -8 E H 8.410 -8 E HA 4.990 -8 E HB2 1.820 -8 E HB3 1.820 -8 E HG2 2.110 -8 E HG3 1.950 -8 E C 175.430 -8 E CA 54.960 -8 E CG 37.130 -8 E N 124.210 -9 G H 8.580 -9 G HA2 4.700 -9 G HA3 3.180 -9 G C 170.050 -9 G CA 45.070 -9 G N 107.440 -10 E H 8.480 -10 E HA 5.050 -10 E HB2 1.850 -10 E HB3 1.850 -10 E HG2 2.020 -10 E HG3 2.020 -10 E C 176.480 -10 E CA 53.550 -10 E CB 33.000 -10 E CG 36.120 -10 E N 121.680 -11 V H 9.250 -11 V HA 3.970 -11 V HB 2.230 -11 V HG1 0.810 -11 V HG2 0.850 -11 V C 176.520 -11 V CA 64.520 -11 V CB 31.800 -11 V CG1 21.740 -11 V CG2 22.680 -11 V N 127.370 -12 V H 8.110 -12 V HA 4.630 -12 V HB 2.160 -12 V HG1 0.860 -12 V HG2 0.660 -12 V CA 59.300 -12 V CB 35.960 -12 V CG1 21.910 -12 V CG2 18.910 -12 V N 123.430 -13 S H 8.240 -13 S HA 4.470 -13 S HB2 3.870 -13 S HB3 3.840 -15 L HA 4.430 -15 L HB2 1.830 -15 L HB3 0.990 -15 L HD1 0.600 -15 L HD2 0.560 -15 L HG 1.600 -15 L CD1 22.940 -15 L CD2 25.390 -15 L CG 26.750 -20 Y HA 4.510 -20 Y HB2 2.940 -20 Y HB3 2.830 -20 Y HD1 7.000 -20 Y HD2 7.000 -20 Y HE1 6.730 -20 Y HE2 6.730 -22 L HA 4.030 -22 L HB2 1.420 -22 L HB3 1.230 -22 L HD1 0.530 -22 L HD2 0.590 -22 L HG 1.050 -22 L CA 55.150 -22 L CB 42.120 -22 L CD1 22.990 -22 L CD2 25.400 -22 L CG 26.450 -23 S HA 4.360 -23 S HB2 3.780 -23 S HB3 3.740 -23 S CA 58.340 -23 S CB 64.160 -24 L H 8.260 -24 L HA 4.380 -24 L HB2 1.560 -24 L HB3 1.540 -24 L HD1 0.780 -24 L HD2 0.790 -24 L HG 1.530 -24 L CA 54.790 -24 L CB 42.450 -24 L CD1 23.270 -24 L CD2 25.080 -24 L CG 26.860 -25 P HA 4.130 -25 P HB2 1.830 -25 P HB3 2.280 -25 P HD2 3.210 -25 P HD3 4.070 -25 P HG2 2.220 -25 P HG3 2.020 -25 P CA 66.970 -25 P CB 29.100 -25 P CD 50.520 -25 P CG 27.420 -26 P HA 4.680 -26 P HB2 1.400 -26 P HB3 0.330 -26 P HD2 2.880 -26 P HD3 2.600 -26 P HG2 1.280 -26 P HG3 1.050 -26 P CA 65.230 -26 P CB 29.820 -26 P CD 49.240 -26 P CG 28.140 -27 Y H 6.850 -27 Y HA 3.810 -27 Y HB2 2.780 -27 Y HB3 2.900 -27 Y HD1 6.770 -27 Y HD2 6.770 -27 Y HE1 6.850 -27 Y HE2 6.850 -27 Y C 176.940 -27 Y CA 61.160 -27 Y CB 37.910 -27 Y CD1 116.890 -27 Y CD2 116.890 -27 Y CE1 132.110 -27 Y CE2 132.110 -27 Y N 112.400 -28 K H 7.470 -28 K HA 3.800 -28 K HB2 1.880 -28 K HB3 1.730 -28 K HD2 1.600 -28 K HD3 1.600 -28 K HE2 2.870 -28 K HE3 2.870 -28 K HG2 1.410 -28 K HG3 1.410 -28 K C 178.560 -28 K CA 61.370 -28 K CB 32.060 -28 K CD 29.350 -28 K CE 41.220 -28 K CG 25.350 -28 K N 119.540 -29 E H 7.660 -29 E HA 3.900 -29 E HB2 1.820 -29 E HB3 1.820 -29 E HG2 2.190 -29 E HG3 2.100 -29 E C 179.260 -29 E CA 58.850 -29 E CB 29.470 -29 E CG 36.010 -29 E N 115.760 -30 I H 7.310 -30 I HA 3.760 -30 I HB 1.560 -30 I HD1 0.440 -30 I HG12 1.320 -30 I HG13 1.020 -30 I HG2 0.690 -30 I C 178.150 -30 I CA 63.720 -30 I CB 38.070 -30 I CD1 13.390 -30 I CG1 29.250 -30 I CG2 17.560 -30 I N 120.960 -31 F H 8.380 -31 F HA 4.270 -31 F HB2 2.930 -31 F HB3 2.780 -31 F HD1 7.040 -31 F HD2 7.040 -31 F HE1 7.110 -31 F HE2 7.110 -31 F HZ 6.750 -31 F C 177.900 -31 F CA 60.260 -31 F CB 37.600 -31 F N 118.950 -32 K H 8.070 -32 K HA 3.820 -32 K HB2 1.820 -32 K HB3 1.670 -32 K HD2 1.590 -32 K HD3 1.590 -32 K HE2 2.920 -32 K HE3 2.830 -32 K HG2 1.210 -32 K HG3 1.210 -32 K C 179.590 -32 K CA 59.240 -32 K CB 32.110 -32 K CD 29.200 -32 K CE 42.000 -32 K CG 25.000 -32 K N 120.380 -33 K H 7.530 -33 K HA 3.980 -33 K HB2 1.900 -33 K HB3 1.900 -33 K HD2 1.580 -33 K HD3 1.580 -33 K HE2 2.860 -33 K HE3 2.860 -33 K HG2 1.320 -33 K HG3 1.320 -33 K C 178.560 -33 K CA 59.350 -33 K CB 32.730 -33 K CD 29.360 -33 K CE 42.030 -33 K CG 25.130 -33 K N 119.220 -34 I H 7.980 -34 I HA 4.020 -34 I HB 1.740 -34 I HD1 0.690 -34 I HG12 1.600 -34 I HG13 1.300 -34 I HG2 0.850 -34 I C 177.390 -34 I CA 63.920 -34 I CB 39.440 -34 I CD1 14.130 -34 I CG1 27.330 -34 I CG2 17.390 -34 I N 114.290 -35 L H 8.560 -35 L HA 4.360 -35 L HB2 1.190 -35 L HB3 0.880 -35 L HD1 0.310 -35 L HD2 0.720 -35 L HG 1.500 -35 L C 178.280 -35 L CA 54.570 -35 L CD1 26.440 -35 L CD2 22.340 -35 L CG 26.640 -35 L N 116.720 -36 G H 7.680 -36 G HA2 4.210 -36 G HA3 3.800 -36 G C 173.230 -36 G CA 45.400 -36 G N 106.160 -37 F H 6.760 -37 F HA 4.880 -37 F HB2 2.940 -37 F HB3 3.050 -37 F HD1 6.680 -37 F HD2 6.680 -37 F HE1 6.720 -37 F HE2 6.720 -37 F HZ 6.660 -37 F CA 54.500 -37 F CB 40.800 -37 F N 112.840 -38 E H 8.730 -38 E HA 4.590 -38 E HB2 1.910 -38 E HB3 1.990 -38 E HG2 2.100 -38 E HG3 2.100 -38 E CA 52.400 -38 E CB 30.570 -38 E CG 36.310 -39 P HA 4.380 -39 P HB2 1.970 -39 P HB3 2.010 -39 P HD2 4.060 -39 P HD3 3.710 -39 P HG2 1.840 -39 P HG3 1.460 -39 P CA 62.570 -39 P CB 32.070 -39 P CD 50.300 -39 P CG 27.680 -40 Y H 8.660 -40 Y HA 4.310 -40 Y HB2 2.810 -40 Y HB3 2.530 -40 Y HD1 7.100 -40 Y HD2 7.100 -40 Y HE1 6.790 -40 Y HE2 6.790 -40 Y C 176.270 -40 Y CA 58.390 -40 Y CB 38.440 -40 Y N 124.250 -41 E H 7.530 -41 E HA 3.830 -41 E HB2 1.590 -41 E HB3 1.720 -41 E HG2 2.030 -41 E HG3 1.910 -41 E C 174.000 -41 E CA 56.730 -41 E CG 35.850 -41 E N 127.260 -42 G H 7.520 -42 G HA2 4.040 -42 G HA3 3.930 -42 G C 172.130 -42 G CA 44.770 -42 G N 112.370 -43 T H 8.230 -43 T HA 4.910 -43 T HB 4.120 -43 T HG2 0.980 -43 T C 173.980 -43 T CA 59.780 -43 T CB 71.440 -43 T CG2 22.420 -43 T N 111.250 -44 L H 8.670 -44 L HA 4.630 -44 L HB2 1.320 -44 L HB3 1.570 -44 L HD1 0.920 -44 L HD2 0.600 -44 L HG 1.380 -44 L C 174.450 -44 L CA 53.570 -44 L CB 45.050 -44 L CD1 24.550 -44 L CD2 26.630 -44 L CG 27.340 -44 L N 123.050 -45 N H 8.980 -45 N HA 5.670 -45 N HB2 2.690 -45 N HB3 2.060 -45 N HD21 6.570 -45 N HD22 6.780 -45 N C 173.530 -45 N CA 52.010 -45 N CB 40.230 -45 N N 126.350 -45 N ND2 109.100 -46 L H 8.490 -46 L HA 5.110 -46 L HB2 1.220 -46 L HB3 0.900 -46 L HD1 0.460 -46 L HD2 0.510 -46 L HG 1.210 -46 L C 174.710 -46 L CA 51.940 -46 L CB 46.430 -46 L CD1 25.520 -46 L CD2 23.810 -46 L CG 26.550 -46 L N 119.730 -47 K H 9.530 -47 K HA 4.860 -47 K HB2 1.770 -47 K HB3 1.470 -47 K HD2 1.500 -47 K HD3 1.500 -47 K HE2 2.820 -47 K HE3 2.820 -47 K HG2 1.310 -47 K HG3 1.220 -47 K C 176.480 -47 K CA 55.030 -47 K CB 34.640 -47 K CD 29.400 -47 K CE 41.710 -47 K CG 24.600 -47 K N 123.630 -48 L H 9.400 -48 L HA 4.800 -48 L HB2 2.330 -48 L HB3 1.700 -48 L HD1 0.790 -48 L HD2 0.560 -48 L HG 1.740 -48 L C 176.370 -48 L CA 53.600 -48 L CB 43.080 -48 L CD1 26.120 -48 L CD2 22.110 -48 L CG 26.300 -48 L N 129.860 -49 D H 8.460 -49 D HA 4.430 -49 D HB2 2.860 -49 D HB3 2.640 -49 D C 175.480 -49 D CA 54.550 -49 D CB 40.580 -49 D N 118.170 -50 R H 7.420 -50 R HA 4.550 -50 R HB2 1.780 -50 R HB3 1.910 -50 R HD2 3.180 -50 R HD3 3.180 -50 R HG2 1.550 -50 R HG3 1.550 -50 R C 174.120 -50 R CA 53.730 -50 R CB 32.210 -50 R CD 43.380 -50 R CG 25.150 -50 R N 115.580 -51 E H 8.410 -51 E HA 3.700 -51 E HB2 1.780 -51 E HB3 1.780 -51 E HG2 2.210 -51 E HG3 2.050 -51 E CA 57.450 -51 E CB 29.870 -51 E CG 36.430 -51 E N 117.880 -52 F H 8.410 -52 F HA 4.470 -52 F HB2 2.960 -52 F HB3 2.830 -52 F HD1 7.050 -52 F HD2 7.050 -52 F HE1 6.710 -52 F HE2 6.710 -52 F HZ 6.470 -52 F CA 57.620 -52 F CB 41.500 -53 D HA 4.810 -53 D HB2 2.600 -53 D HB3 2.310 -53 D CA 51.430 -53 D CB 41.620 -54 I H 8.730 -54 I HA 3.780 -54 I HB 1.790 -54 I HD1 0.710 -54 I HG12 1.540 -54 I HG13 1.280 -54 I HG2 0.540 -54 I C 174.710 -54 I CA 63.340 -54 I CB 38.790 -54 I CD1 14.450 -54 I CG1 30.420 -54 I CG2 16.530 -54 I N 126.330 -55 N H 7.940 -55 N HA 4.700 -55 N HB2 2.900 -55 N HB3 2.770 -55 N HD21 7.880 -55 N HD22 6.750 -55 N C 176.500 -55 N CA 54.880 -55 N CB 38.000 -55 N N 115.580 -55 N ND2 114.780 -56 K H 7.370 -56 K HA 4.010 -56 K HB2 1.180 -56 K HB3 1.330 -56 K HD2 1.440 -56 K HD3 1.440 -56 K HE2 2.840 -56 K HE3 2.610 -56 K HG2 1.210 -56 K HG3 1.060 -56 K C 175.050 -56 K CA 56.050 -56 K CB 31.530 -56 K CD 28.510 -56 K CE 41.770 -56 K CG 25.170 -56 K N 117.800 -57 F H 7.900 -57 F HA 4.750 -57 F HB2 2.780 -57 F HB3 3.370 -57 F HD1 7.190 -57 F HD2 7.190 -57 F HE1 6.980 -57 F HE2 6.980 -57 F C 174.840 -57 F CA 56.510 -57 F CB 43.210 -57 F N 119.110 -58 K H 8.950 -58 K HA 4.350 -58 K HB2 1.690 -58 K HB3 1.840 -58 K HD2 1.620 -58 K HD3 1.620 -58 K HE3 2.930 -58 K HG2 1.350 -58 K HG3 1.350 -58 K C 175.250 -58 K CA 54.950 -58 K CB 29.760 -58 K CD 29.060 -58 K CE 42.150 -58 K CG 24.590 -58 K N 123.000 -59 Y H 7.260 -59 Y HA 4.890 -59 Y HB2 3.040 -59 Y HB3 2.610 -59 Y HD1 7.090 -59 Y HD2 7.090 -59 Y HE1 6.980 -59 Y HE2 6.980 -59 Y C 174.370 -59 Y CA 55.870 -59 Y CB 39.590 -59 Y N 119.980 -60 I H 9.400 -60 I HA 4.300 -60 I HB 1.700 -60 I HD1 0.860 -60 I HG12 1.590 -60 I HG13 1.150 -60 I HG2 0.880 -60 I C 174.900 -60 I CA 61.080 -60 I CB 40.850 -60 I CD1 14.490 -60 I CG1 28.120 -60 I CG2 18.410 -60 I N 122.400 -61 E H 9.010 -61 E HA 5.490 -61 E HB2 2.030 -61 E HB3 2.130 -61 E HG2 2.320 -61 E HG3 2.120 -61 E C 176.450 -61 E CA 54.690 -61 E CB 33.080 -61 E CG 37.280 -61 E N 129.140 -62 T H 9.060 -62 T HA 4.670 -62 T HB 4.590 -62 T HG1 6.240 -62 T HG2 1.030 -62 T C 174.170 -62 T CA 60.730 -62 T CB 69.680 -62 T CG2 21.380 -62 T N 118.080 -63 E H 8.790 -63 E HA 4.370 -63 E HB2 2.160 -63 E HB3 1.950 -63 E HG2 2.300 -63 E HG3 2.300 -63 E C 176.610 -63 E CA 56.030 -63 E CB 31.220 -63 E CG 36.240 -63 E N 120.060 -64 D H 8.490 -64 D HA 4.710 -64 D HB2 2.540 -64 D HB3 2.750 -64 D C 175.860 -64 D CA 54.280 -64 D CB 40.640 -64 D N 122.300 -65 F H 8.240 -65 F HA 4.900 -65 F HB2 2.940 -65 F HB3 2.900 -65 F HD1 6.880 -65 F HD2 6.880 -65 F HE1 6.420 -65 F HE2 6.420 -65 F HZ 5.930 -65 F C 172.580 -65 F CA 56.480 -65 F CB 41.010 -65 F CD1 131.630 -65 F CD2 131.630 -65 F CE1 130.990 -65 F CE2 130.990 -65 F N 116.880 -66 E H 8.610 -66 E HA 5.260 -66 E HB2 1.800 -66 E HB3 1.800 -66 E HG2 2.020 -66 E HG3 1.890 -66 E CA 54.470 -66 E CB 32.230 -66 E CG 36.490 -66 E N 120.440 -67 F H 9.340 -67 F HA 4.810 -67 F HB2 3.110 -67 F HB3 3.030 -67 F HD1 7.230 -67 F HD2 7.230 -67 F HE1 7.350 -67 F HE2 7.350 -67 F HZ 7.300 -67 F CA 57.910 -67 F CB 42.410 -68 N H 8.400 -68 N HA 4.090 -68 N HB2 2.140 -68 N HB3 2.940 -68 N HD21 7.060 -68 N HD22 6.560 -68 N CA 53.530 -68 N ND2 111.360 -69 G H 8.740 -69 G HA2 4.030 -69 G HA3 3.550 -69 G C 173.660 -69 G CA 45.440 -69 G N 103.690 -70 K H 7.700 -70 K HA 4.460 -70 K HB2 1.670 -70 K HB3 1.530 -70 K HD2 1.570 -70 K HD3 1.570 -70 K HE2 2.840 -70 K HE3 2.840 -70 K HG2 1.220 -70 K HG3 1.010 -70 K C 173.860 -70 K CA 54.270 -70 K CB 35.340 -70 K CD 28.970 -70 K CE 42.150 -70 K CG 24.790 -70 K N 121.650 -71 R H 8.020 -71 R HA 4.360 -71 R HB2 1.380 -71 R HB3 1.430 -71 R HD2 2.920 -71 R HD3 2.870 -71 R HG2 1.220 -71 R HG3 1.060 -71 R C 174.720 -71 R CA 55.440 -71 R CB 30.490 -71 R CD 42.820 -71 R CG 27.200 -71 R N 122.300 -72 F H 8.780 -72 F HA 4.080 -72 F HB2 1.240 -72 F HB3 2.610 -72 F HD1 6.970 -72 F HD2 6.970 -72 F HE1 7.430 -72 F HE2 7.430 -72 F HZ 7.320 -72 F C 174.810 -72 F CA 56.800 -72 F CB 41.140 -72 F N 125.360 -73 F H 8.190 -73 F HA 4.770 -73 F HB2 3.000 -73 F HB3 3.220 -73 F HD1 7.300 -73 F HD2 7.300 -73 F HE1 7.230 -73 F HE2 7.230 -73 F HZ 7.170 -73 F C 178.240 -73 F CA 56.830 -73 F N 119.410 -74 G H 9.580 -74 G HA2 4.190 -74 G HA3 3.780 -74 G C 172.350 -74 G CA 44.990 -74 G N 109.350 -75 V H 8.330 -75 V HA 4.780 -75 V HB 1.870 -75 V HG1 0.680 -75 V HG2 0.730 -75 V C 174.420 -75 V CA 59.020 -75 V CB 35.850 -75 V CG1 21.790 -75 V CG2 19.270 -75 V N 110.760 -76 K H 8.660 -76 K HA 5.040 -76 K HB2 1.550 -76 K HB3 1.060 -76 K HD2 1.220 -76 K HD3 0.340 -76 K HE2 2.660 -76 K HE3 2.580 -76 K HG2 1.050 -76 K HG3 0.950 -76 K C 175.410 -76 K CA 55.750 -76 K CB 34.720 -76 K CD 29.930 -76 K CE 42.400 -76 K CG 26.370 -76 K N 120.050 -77 V H 9.450 -77 V HA 5.150 -77 V HB 2.020 -77 V HG1 0.800 -77 V HG2 0.890 -77 V CA 59.950 -77 V CB 35.260 -77 V CG1 22.200 -77 V CG2 22.170 -77 V N 120.040 -78 L H 9.200 -78 L HA 5.390 -78 L HB2 1.110 -78 L HB3 1.960 -78 L HD1 0.980 -78 L HD2 0.660 -78 L HG 1.530 -78 L CA 50.250 -78 L CB 47.000 -78 L CD1 24.300 -78 L CD2 27.470 -78 L CG 26.390 -79 P HA 4.660 -79 P HB2 2.000 -79 P HB3 2.560 -79 P HD2 3.920 -79 P HD3 3.870 -79 P HG2 2.270 -79 P HG3 1.720 -79 P CA 63.570 -79 P CB 32.490 -79 P CD 51.510 -79 P CG 27.680 -80 I H 8.230 -80 I HA 4.390 -80 I HB 1.850 -80 I HD1 0.550 -80 I HG12 0.880 -80 I HG13 0.660 -80 I HG2 0.800 -80 I CA 59.760 -80 I CB 43.430 -80 I CD1 15.120 -80 I CG1 25.340 -80 I CG2 19.720 -80 I N 115.570 -81 K H 8.440 -81 K HA 5.130 -81 K HB2 1.680 -81 K HB3 1.990 -81 K HD2 1.690 -81 K HD3 1.370 -81 K HE2 2.840 -81 K HE3 2.840 -81 K HG2 1.440 -81 K HG3 1.300 -81 K CA 53.710 -81 K CB 35.310 -81 K CD 28.840 -81 K CE 42.340 -81 K CG 24.860 -81 K N 117.460 -82 I H 9.640 -82 I HA 4.140 -82 I HB 1.460 -82 I HD1 0.610 -82 I HG12 1.310 -82 I HG13 0.530 -82 I HG2 0.520 -82 I C 174.580 -82 I CA 60.870 -82 I CB 39.500 -82 I CD1 15.510 -82 I CG1 28.060 -82 I CG2 18.230 -82 I N 124.620 -83 L H 8.770 -83 L HA 4.920 -83 L HB2 1.500 -83 L HB3 1.430 -83 L HD1 0.640 -83 L HD2 0.650 -83 L HG 1.390 -83 L CA 53.810 -83 L CB 41.280 -83 L CD1 24.350 -83 L CD2 24.890 -83 L CG 27.350 -83 L N 129.270 -84 I H 7.700 -84 I HA 4.060 -84 I HB 0.980 -84 I HD1 0.120 -84 I HG12 0.970 -84 I HG13 0.540 -84 I HG2 0.470 -84 I CA 59.920 -84 I CD1 13.520 -84 I CG1 26.650 -84 I CG2 17.150 -85 G HA2 3.890 -85 G HA3 3.630 -85 G CA 47.110 -86 N HA 4.680 -86 N HB2 2.860 -86 N HB3 2.810 -86 N CA 52.860 -86 N CB 38.350 -87 K H 8.180 -87 K HA 4.450 -87 K HB2 1.880 -87 K HB3 1.650 -87 K HD3 1.640 -87 K HE3 2.830 -87 K HG3 1.450 -87 K C 175.370 -87 K CA 55.080 -87 K CB 33.870 -87 K CD 28.860 -87 K CE 41.860 -87 K CG 24.820 -87 K N 121.030 -88 K H 8.340 -88 K HA 4.970 -88 K HB2 1.320 -88 K HB3 1.640 -88 K HD2 1.500 -88 K HD3 1.500 -88 K HG2 1.240 -88 K HG3 1.080 -88 K C 175.570 -88 K CA 54.970 -88 K CB 34.080 -88 K CD 29.460 -88 K CE 41.750 -88 K CG 24.980 -88 K N 122.520 -89 I H 9.150 -89 I HA 4.230 -89 I HB 1.590 -89 I HD1 0.460 -89 I HG12 1.130 -89 I HG13 1.030 -89 I HG2 0.870 -89 I C 175.410 -89 I CA 59.360 -89 I CB 41.060 -89 I CD1 13.910 -89 I CG1 28.030 -89 I CG2 18.130 -89 I N 126.630 -90 D H 8.410 -90 D HA 4.700 -90 D HB2 2.270 -90 D HB3 2.810 -90 D C 173.780 -90 D CA 56.210 -90 D N 127.610 -91 G H 7.830 -91 G HA2 4.750 -91 G HA3 3.730 -91 G C 173.770 -91 G CA 45.510 -91 G N 102.920 -92 A H 8.660 -92 A HA 5.130 -92 A HB 1.110 -92 A C 175.450 -92 A CA 52.230 -92 A CB 22.550 -92 A N 120.360 -93 I H 8.610 -93 I HA 4.590 -93 I HB 1.470 -93 I HD1 0.240 -93 I HG12 1.570 -93 I HG13 0.550 -93 I HG2 0.760 -93 I C 175.650 -93 I CA 61.230 -93 I CB 40.590 -93 I CD1 14.740 -93 I CG1 28.440 -93 I CG2 17.280 -93 I N 122.510 -94 V H 8.180 -94 V HA 5.080 -94 V HB 1.540 -94 V HG1 0.490 -94 V HG2 0.600 -94 V CA 59.400 -94 V CB 34.590 -94 V CG1 20.950 -94 V CG2 20.760 -94 V N 123.860 -95 V H 8.980 -95 V HA 4.660 -95 V HB 1.870 -95 V HG1 0.970 -95 V HG2 0.500 -95 V CA 58.780 -95 V CB 35.880 -95 V CG1 20.630 -95 V CG2 17.970 -96 P HA 4.510 -96 P HB2 1.930 -96 P HB3 2.370 -96 P HD2 3.780 -96 P HD3 3.570 -96 P HG2 2.030 -96 P HG3 1.780 -96 P CA 62.670 -96 P CB 32.560 -96 P CD 51.260 -96 P CG 27.860 -97 K H 8.220 -97 K HA 3.880 -97 K HB2 1.680 -97 K HB3 1.680 -97 K HD2 1.840 -97 K HD3 1.840 -97 K HE2 2.990 -97 K HE3 2.990 -97 K HG2 1.300 -97 K HG3 1.300 -97 K CA 58.760 -97 K CD 29.580 -97 K CE 41.620 -97 K CG 25.650 -97 K N 120.610 -98 K H 8.000 -98 K HA 3.670 -98 K CA 55.670 -98 K CE 42.500 -99 T HA 4.160 -99 T HB 3.980 -99 T HG2 1.070 -99 T CA 61.640 -99 T CB 69.610 -99 T CG2 21.490 -100 Y HA 4.330 -100 Y HB2 3.050 -100 Y HB3 2.910 -100 Y HD1 7.060 -100 Y HD2 7.060 -100 Y HE1 6.920 -100 Y HE2 6.920 -100 Y CA 59.230 -100 Y CB 37.730 -101 H HA 4.640 -101 H HB2 3.130 -101 H HB3 3.060 -101 H HD2 7.010 -101 H HE1 8.060 -101 H CA 55.000 -101 H CB 31.530 -102 S HA 4.530 -102 S HB2 3.810 -102 S HB3 3.740 -102 S CA 58.050 -102 S CB 63.740 -102 S N 116.260 -103 S H 8.360 -103 S HA 4.680 -103 S HB2 3.990 -103 S HB3 3.860 -103 S C 174.300 -103 S CA 58.300 -103 S CB 64.620 -103 S N 116.260 -104 E H 9.350 -104 E HA 4.570 -104 E HB2 1.990 -104 E HB3 1.990 -104 E HG2 2.190 -104 E HG3 2.090 -104 E C 174.030 -104 E CA 56.930 -104 E CB 29.280 -104 E CG 36.100 -104 E N 124.760 -105 I H 8.000 -105 I HA 5.160 -105 I HB 1.690 -105 I HD1 0.770 -105 I HG12 1.460 -105 I HG13 1.030 -105 I HG2 0.590 -105 I C 176.960 -105 I CA 59.070 -105 I CB 38.500 -105 I CD1 12.140 -105 I CG1 27.850 -105 I CG2 17.280 -105 I N 120.070 -106 I H 8.820 -106 I HA 4.710 -106 I HB 1.470 -106 I HD1 0.330 -106 I HG12 1.300 -106 I HG13 0.830 -106 I HG2 0.490 -106 I C 173.910 -106 I CA 58.740 -106 I CB 41.890 -106 I CD1 14.170 -106 I CG1 25.610 -106 I CG2 18.030 -106 I N 120.400 -107 E H 8.770 -107 E HA 4.770 -107 E HB2 2.050 -107 E HB3 1.900 -107 E HG3 2.060 -107 E C 174.770 -107 E CA 55.850 -107 E CB 32.090 -107 E CG 36.920 -107 E N 123.140 -108 I H 8.800 -108 I HA 5.190 -108 I HB 1.770 -108 I HD1 0.480 -108 I HG12 1.250 -108 I HG13 0.860 -108 I HG2 0.650 -108 I C 176.400 -108 I CA 58.730 -108 I CB 41.210 -108 I CD1 13.990 -108 I CG1 27.540 -108 I CG2 17.870 -108 I N 120.810 -109 I H 8.810 -109 I HA 4.900 -109 I HB 1.860 -109 I HD1 -0.060 -109 I HG12 1.230 -109 I HG13 0.870 -109 I HG2 0.750 -109 I CA 58.920 -109 I CB 41.470 -109 I CD1 13.230 -109 I CG1 25.660 -109 I CG2 18.360 -109 I N 117.510 -110 A H 8.970 -110 A HA 4.640 -110 A HB 1.410 -110 A CA 51.150 -110 A CB 20.720 -111 P HA 4.620 -111 P HB2 1.880 -111 P HB3 1.950 -111 P HD2 3.250 -111 P HD3 2.590 -111 P HG2 1.570 -111 P HG3 0.960 -111 P CA 63.750 -111 P CB 31.670 -111 P CD 51.100 -111 P CG 26.330 -112 M H 7.200 -112 M HA 4.660 -112 M HB2 1.780 -112 M HB3 1.990 -112 M HG2 2.250 -112 M HG3 2.000 -112 M CA 53.730 -112 M CB 33.830 -112 M CG 30.950 -113 K HA 3.560 -113 K HB2 1.560 -113 K HB3 0.660 -113 K HD2 1.480 -113 K HD3 1.430 -113 K HE2 2.890 -113 K HE3 2.790 -113 K HG2 0.940 -113 K HG3 0.590 -113 K CA 55.770 -113 K CB 30.620 -113 K CD 29.520 -113 K CE 42.010 -113 K CG 25.170 -114 L H 7.570 -114 L HA 3.800 -114 L HB2 1.700 -114 L HB3 1.160 -114 L HD1 0.700 -114 L HD2 0.700 -114 L HG 1.670 -114 L C 178.260 -114 L CA 58.620 -114 L CB 43.290 -114 L CD1 26.710 -114 L CD2 24.170 -114 L CG 26.500 -114 L N 128.710 -115 R H 8.970 -115 R HA 3.720 -115 R HB2 1.630 -115 R HB3 1.760 -115 R HD2 3.240 -115 R HD3 3.050 -115 R HG2 1.660 -115 R HG3 1.330 -115 R C 177.870 -115 R CA 59.980 -115 R CB 30.210 -115 R CD 43.390 -115 R CG 28.590 -115 R N 115.730 -116 E H 7.120 -116 E HA 4.110 -116 E HB2 1.830 -116 E HB3 1.830 -116 E HG3 2.100 -116 E C 178.490 -116 E CA 58.070 -116 E CB 30.700 -116 E CG 36.450 -116 E N 115.690 -117 Q H 8.020 -117 Q HA 3.680 -117 Q HB2 1.610 -117 Q HB3 1.180 -117 Q HE21 7.070 -117 Q HE22 6.640 -117 Q HG2 1.600 -117 Q HG3 1.600 -117 Q C 176.810 -117 Q CA 58.040 -117 Q CB 28.420 -117 Q CG 33.320 -117 Q N 117.390 -117 Q NE2 111.870 -118 F H 7.390 -118 F HA 4.590 -118 F HB2 2.510 -118 F HB3 3.360 -118 F HD1 7.200 -118 F HD2 7.200 -118 F HE1 7.110 -118 F HE2 7.110 -118 F HZ 7.050 -118 F C 173.840 -118 F CA 57.150 -118 F CB 38.530 -118 F N 111.560 -119 N H 7.280 -119 N HA 4.360 -119 N HB2 2.580 -119 N HB3 2.980 -119 N HD21 7.480 -119 N HD22 6.700 -119 N C 174.350 -119 N CA 54.160 -119 N CB 36.900 -119 N N 117.970 -119 N ND2 112.100 -120 L H 7.810 -120 L HA 4.520 -120 L HB2 1.550 -120 L HB3 1.240 -120 L HD1 0.590 -120 L HD2 0.740 -120 L HG 1.560 -120 L C 176.520 -120 L CA 54.240 -120 L CB 44.060 -120 L CD1 26.070 -120 L CD2 22.580 -120 L CG 26.260 -120 L N 115.750 -121 K H 8.910 -121 K HA 4.430 -121 K HB2 1.670 -121 K HB3 1.670 -121 K HD2 1.600 -121 K HD3 1.600 -121 K HE2 2.950 -121 K HE3 2.950 -121 K HG2 1.400 -121 K HG3 1.270 -121 K C 175.390 -121 K CA 53.560 -121 K CB 35.210 -121 K CD 28.790 -121 K CE 42.010 -121 K CG 23.650 -121 K N 123.090 -122 D H 8.390 -122 D HA 4.160 -122 D HB2 2.420 -122 D HB3 2.560 -122 D C 177.900 -122 D CA 55.900 -122 D N 121.330 -123 G H 9.310 -123 G HA2 4.440 -123 G HA3 3.720 -123 G C 174.780 -123 G CA 44.580 -123 G N 113.930 -124 D H 8.100 -124 D HA 4.560 -124 D HB2 2.770 -124 D HB3 2.480 -124 D C 175.120 -124 D CA 55.310 -124 D CB 40.920 -124 D N 122.640 -125 V H 8.280 -125 V HA 4.880 -125 V HB 1.810 -125 V HG1 0.780 -125 V HG2 0.890 -125 V C 177.030 -125 V CA 61.530 -125 V CB 32.930 -125 V CG1 21.160 -125 V CG2 21.110 -125 V N 120.660 -126 I H 8.790 -126 I HA 4.600 -126 I HB 1.730 -126 I HD1 0.480 -126 I HG12 0.960 -126 I HG13 0.880 -126 I HG2 0.630 -126 I C 173.480 -126 I CA 58.730 -126 I CB 40.430 -126 I CD1 13.060 -126 I CG1 25.970 -126 I CG2 18.060 -126 I N 124.290 -127 K H 7.470 -127 K HA 5.140 -127 K HB2 1.690 -127 K HB3 1.510 -127 K HD2 1.490 -127 K HD3 1.490 -127 K HE2 2.830 -127 K HE3 2.830 -127 K HG2 1.420 -127 K HG3 1.200 -127 K C 174.510 -127 K CA 54.730 -127 K CB 36.240 -127 K CD 29.750 -127 K CE 42.000 -127 K CG 26.120 -127 K N 119.150 -128 I H 8.950 -128 I HA 4.820 -128 I HB 1.630 -128 I HD1 0.400 -128 I HG12 1.130 -128 I HG13 0.900 -128 I HG2 0.510 -128 I C 173.290 -128 I CA 58.360 -128 I CB 40.450 -128 I CD1 13.540 -128 I CG1 26.350 -128 I CG2 17.980 -128 I N 117.420 -129 L H 9.010 -129 L HA 5.100 -129 L HB2 1.520 -129 L HB3 1.330 -129 L HD1 0.710 -129 L HD2 0.760 -129 L HG 1.370 -129 L C 176.140 -129 L CA 53.540 -129 L CB 45.190 -129 L CD1 25.310 -129 L CD2 25.320 -129 L CG 27.600 -129 L N 125.410 -130 I H 8.960 -130 I HA 4.180 -130 I HB 1.710 -130 I HD1 0.360 -130 I HG12 1.310 -130 I HG13 0.800 -130 I HG2 0.740 -130 I C 175.170 -130 I CA 60.730 -130 I CB 39.820 -130 I CD1 13.390 -130 I CG1 27.600 -130 I CG2 18.140 -130 I N 126.760 -131 K H 8.210 -131 K HA 4.470 -131 K HB2 1.690 -131 K HB3 1.840 -131 K HD2 1.620 -131 K HD3 1.620 -131 K HE3 2.820 -131 K HG2 1.390 -131 K HG3 1.390 -131 K C 176.620 -131 K CA 56.610 -131 K CD 29.650 -131 K CE 41.920 -131 K CG 25.250 -131 K N 127.790 -132 G H 8.550 -132 G HA2 4.270 -132 G HA3 3.880 -132 G C 173.390 -132 G CA 45.000 -132 G N 111.780 -133 D H 8.310 -133 D HA 4.640 -133 D HB2 2.620 -133 D HB3 2.620 -133 D CA 54.490 -133 D CB 42.060 -133 D N 120.470 -134 K H 8.280 -134 K HA 4.290 -134 K HB3 1.810 -134 K HD3 1.640 -134 K HE2 2.930 -134 K HE3 2.930 -134 K HG2 1.400 -134 K HG3 1.340 -134 K CA 56.250 -134 K CB 33.340 -134 K CD 29.030 -134 K CE 41.400 -134 K CG 24.150 -135 D HA 4.600 -135 D HB2 2.680 -135 D HB3 2.490 -135 D CA 54.550 -135 D CB 41.180 -136 E H 7.790 -136 E HA 4.070 -136 E HB2 1.970 -136 E HB3 1.830 -136 E HG2 2.130 -136 E HG3 2.130 -136 E CG 36.530 - -S2 -6 0.851602284166 I -11 0.787762000875 V -15 0.650888768918 L -20 0.127080429152 Y -65 0.872887593777 F -81 0.888448805325 K -82 0.840804771501 I -127 0.918206482695 K - -pH -7.40 diff --git a/train_model/shifts/A029_bmr7055.tab b/train_model/shifts/A029_bmr7055.tab deleted file mode 100644 index 9886071..0000000 --- a/train_model/shifts/A029_bmr7055.tab +++ /dev/null @@ -1,1781 +0,0 @@ -DATA SEQUENCE PLLVVGLGNPGNYARTRHNLGFVVADLLAARLGAKFKAHKRSGAEVATGRSAGRSLVLAKPRCYMNESGRQIGPLAKFYSVAPANIIVIHDDLDLEFGRIRLKIGGGEGGHNGLRSVVAALGTKDFQRVRIGIGRPGRKDPAAFVLENFTPAERAEVPTICEQAADATELLIEQGMEPAQNRVHAW - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -4 P HA 4.791 -4 P HB2 2.063 -4 P HB3 1.643 -4 P HG2 2.018 -4 P HG3 2.018 -4 P HD2 3.852 -4 P HD3 3.852 -4 P C 174.986 -4 P CA 62.924 -4 P CB 32.445 -4 P CG 27.140 -4 P CD 50.635 -5 L H 7.601 -5 L HA 4.973 -5 L HB2 1.509 -5 L HB3 1.289 -5 L HG 0.823 -5 L HD1 0.823 -5 L HD2 0.823 -5 L C 174.943 -5 L CA 53.833 -5 L CB 45.494 -5 L CG 27.056 -5 L CD1 24.361 -5 L CD2 24.361 -5 L N 117.439 -6 L H 8.139 -6 L HA 5.263 -6 L HB2 1.841 -6 L HB3 1.052 -6 L HG 1.340 -6 L HD1 0.603 -6 L HD2 0.603 -6 L C 173.406 -6 L CA 52.824 -6 L CB 45.919 -6 L CG 27.477 -6 L CD1 25.456 -6 L CD2 23.771 -6 L N 123.738 -7 V H 9.382 -7 V HA 4.953 -7 V HB 2.018 -7 V HG1 0.720 -7 V HG2 0.720 -7 V C 173.996 -7 V CA 60.571 -7 V CB 32.933 -7 V CG1 21.161 -7 V CG2 21.161 -7 V N 127.773 -8 V H 9.732 -8 V HA 5.024 -8 V HB 1.959 -8 V HG1 0.735 -8 V HG2 0.735 -8 V C 175.344 -8 V CA 59.561 -8 V CB 35.224 -8 V CG1 20.908 -8 V CG2 20.908 -8 V N 126.290 -9 G H 8.499 -9 G HA2 4.747 -9 G HA3 3.287 -9 G C 171.575 -9 G CA 44.487 -9 G N 112.201 -10 L H 7.167 -10 L HA 4.756 -10 L HB2 1.950 -10 L HB3 1.285 -10 L HG 0.477 -10 L C 175.554 -10 L CA 54.003 -10 L CB 42.298 -10 L CG 26.298 -10 L CD1 21.582 -10 L CD2 21.582 -10 L N 119.247 -11 G H 7.124 -11 G HA2 3.700 -11 G HA3 1.676 -11 G C 170.227 -11 G CA 44.066 -11 G N 108.323 -12 N H 9.030 -12 N C 173.364 -12 N CA 50.138 -12 N CB 41.238 -12 N N 115.991 -13 P HA 4.422 -13 P HB2 2.191 -13 P HB3 1.872 -13 P HG2 2.051 -13 P HG3 1.886 -13 P HD2 3.523 -13 P HD3 3.193 -13 P C 177.528 -13 P CA 62.255 -13 P CB 31.760 -13 P CG 27.030 -13 P CD 51.130 -14 G H 8.484 -14 G C 174.754 -14 G CA 47.060 -14 G N 108.937 -16 N HA 4.376 -16 N HB2 2.430 -16 N C 176.496 -16 N CA 55.088 -16 N CB 36.656 -17 Y H 7.338 -17 Y HA 4.710 -17 Y HB2 3.287 -17 Y HB3 2.431 -17 Y C 177.975 -17 Y CA 58.129 -17 Y CB 39.014 -17 Y N 115.989 -18 A H 7.296 -18 A HA 4.398 -18 A HB 1.576 -18 A C 179.094 -18 A CA 55.587 -18 A CB 19.561 -18 A N 123.488 -19 R H 8.672 -19 R HA 4.846 -19 R HB2 2.248 -19 R HB3 2.248 -19 R HG2 1.657 -19 R HG3 1.657 -19 R HD2 3.211 -19 R HD3 3.211 -19 R C 175.680 -19 R CA 54.845 -19 R CB 29.413 -19 R CG 27.298 -19 R CD 43.447 -19 R N 115.128 -20 T H 7.403 -20 T HA 4.496 -20 T HB 4.228 -20 T HG2 1.178 -20 T C 177.386 -20 T CA 60.990 -20 T CB 73.021 -20 T CG2 23.603 -20 T N 108.138 -21 R H 7.303 -21 R HA 4.569 -21 R C 176.628 -21 R CA 60.201 -21 R CB 29.778 -21 R CG 25.877 -21 R CD 42.887 -21 R N 120.292 -22 H H 7.980 -22 H HA 4.923 -22 H HB2 3.759 -22 H HB3 2.888 -22 H C 173.507 -22 H CA 52.908 -22 H CB 29.666 -22 H N 113.946 -23 N H 7.505 -23 N HA 4.810 -23 N HB2 3.463 -23 N HB3 2.493 -23 N C 176.896 -23 N CA 52.710 -23 N CB 39.856 -23 N N 116.051 -24 L H 7.529 -24 L HA 4.122 -24 L HB2 1.832 -24 L HB3 1.371 -24 L HG 1.331 -24 L HD1 1.024 -24 L HD2 1.024 -24 L C 178.418 -24 L CA 58.887 -24 L CB 43.645 -24 L CG 26.382 -24 L CD1 22.929 -24 L CD2 22.929 -24 L N 119.902 -25 G H 9.289 -25 G HA2 4.280 -25 G HA3 3.537 -25 G C 176.291 -25 G CA 48.352 -25 G N 103.954 -26 F H 7.139 -26 F HA 4.120 -26 F HB2 3.714 -26 F HB3 3.190 -26 F C 177.175 -26 F CA 58.803 -26 F CB 37.414 -26 F N 122.537 -27 V H 7.658 -27 V HA 3.779 -27 V HB 2.476 -27 V HG1 1.237 -27 V HG2 1.045 -27 V C 179.970 -27 V CA 66.635 -27 V CB 31.435 -27 V CG1 22.256 -27 V CG2 22.256 -27 V N 118.811 -28 V H 8.360 -28 V HA 3.552 -28 V HB 2.077 -28 V HG1 1.104 -28 V HG2 0.868 -28 V C 177.533 -28 V CA 66.971 -28 V CB 31.603 -28 V CG1 23.266 -28 V CG2 21.329 -28 V N 119.111 -29 A H 8.572 -29 A HA 3.969 -29 A HB 1.414 -29 A C 178.971 -29 A CA 56.144 -29 A CB 16.866 -29 A N 123.115 -30 D H 8.509 -30 D HA 4.614 -30 D HB2 2.962 -30 D HB3 2.549 -30 D C 180.165 -30 D CA 57.793 -30 D CB 39.856 -30 D N 118.016 -31 L H 8.034 -31 L HA 4.142 -31 L HB2 1.841 -31 L HB3 1.414 -31 L HG 1.635 -31 L HD1 0.880 -31 L HD2 0.880 -31 L C 178.291 -31 L CA 57.959 -31 L CB 42.214 -31 L CG 26.635 -31 L CD1 23.747 -31 L CD2 23.747 -31 L N 123.551 -32 L H 8.094 -32 L HA 3.820 -32 L HB2 1.938 -32 L HB3 1.286 -32 L HG 0.814 -32 L HD1 0.919 -32 L HD2 0.919 -32 L C 178.270 -32 L CA 58.118 -32 L CB 42.195 -32 L CG 26.709 -32 L CD1 24.867 -32 L CD2 24.867 -32 L N 121.383 -33 A H 8.464 -33 A HA 3.510 -33 A HB 1.219 -33 A C 179.176 -33 A CA 55.790 -33 A CB 17.624 -33 A N 121.022 -34 A H 7.738 -34 A HA 4.195 -34 A HB 1.554 -34 A C 181.934 -34 A CA 54.592 -34 A CB 17.540 -34 A N 119.356 -35 R H 8.245 -35 R HA 4.033 -35 R HB2 1.960 -35 R HB3 2.042 -35 R HD2 3.336 -35 R HD3 2.686 -35 R C 178.691 -35 R CA 59.898 -35 R CB 30.592 -35 R CG 27.140 -35 R CD 44.656 -35 R N 119.817 -36 L H 7.764 -36 L HA 4.266 -36 L HB2 1.597 -36 L HB3 1.597 -36 L HD1 0.732 -36 L HD2 0.560 -36 L C 177.533 -36 L CA 54.929 -36 L CB 42.635 -36 L CG 25.287 -36 L CD1 22.761 -36 L CD2 22.761 -36 L N 116.737 -37 G H 7.853 -37 G HA2 3.950 -37 G HA3 3.803 -37 G C 173.891 -37 G CA 46.087 -37 G N 109.474 -38 A H 8.183 -38 A HA 4.584 -38 A HB 1.016 -38 A C 175.259 -38 A CA 50.240 -38 A CB 22.087 -38 A N 123.208 -39 K H 8.127 -39 K HA 4.421 -39 K HB2 1.386 -39 K HG2 1.386 -39 K HG3 1.386 -39 K HD2 1.644 -39 K HD3 1.644 -39 K HE2 2.962 -39 K HE3 2.962 -39 K C 176.165 -39 K CA 54.171 -39 K CB 34.635 -39 K CG 24.445 -39 K CD 28.740 -39 K CE 42.214 -39 K N 119.434 -40 F H 8.509 -40 F HA 4.242 -40 F HB2 2.750 -40 F HB3 2.750 -40 F C 176.628 -40 F CA 59.814 -40 F CB 40.361 -40 F N 121.204 -41 K H 9.081 -41 K HA 4.704 -41 K HB2 1.917 -41 K HB3 1.820 -41 K HG2 1.762 -41 K HG3 1.762 -41 K HD2 1.460 -41 K HD3 1.460 -41 K HE2 3.016 -41 K HE3 3.016 -41 K C 175.575 -41 K CA 54.761 -41 K CB 36.235 -41 K CG 29.161 -41 K CD 24.361 -41 K CE 42.129 -41 K N 121.947 -42 A H 8.614 -42 A HA 4.118 -42 A HB 1.320 -42 A C 176.923 -42 A CA 53.809 -42 A CB 18.382 -42 A N 124.929 -43 H H 8.931 -43 H C 175.238 -43 H CA 56.335 -43 H CB 31.975 -43 H N 126.341 -44 K HA 3.805 -44 K HB2 1.650 -44 K HB3 1.650 -44 K HG2 1.331 -44 K HG3 1.331 -44 K HD2 1.294 -44 K HD3 1.294 -44 K HE2 2.920 -44 K HE3 2.920 -44 K C 178.559 -44 K CA 59.645 -44 K CB 32.024 -44 K CG 24.698 -44 K CD 28.908 -44 K CE 41.877 -45 R H 7.863 -45 R HA 3.982 -45 R HB2 1.451 -45 R HB3 1.268 -45 R HG2 1.471 -45 R HG3 1.471 -45 R HD2 2.994 -45 R HD3 2.994 -45 R C 176.881 -45 R CA 58.045 -45 R CB 29.750 -45 R CG 27.224 -45 R CD 42.635 -45 R N 115.069 -46 S H 7.813 -46 S HA 4.513 -46 S HB2 4.299 -46 S HB3 3.591 -46 S C 174.901 -46 S CA 59.898 -46 S CB 65.203 -46 S N 111.282 -47 G H 8.434 -47 G HA2 4.439 -47 G HA3 3.643 -47 G C 173.659 -47 G CA 45.245 -47 G N 111.644 -48 A H 7.894 -48 A HA 4.450 -48 A HB 1.202 -48 A C 175.449 -48 A CA 51.455 -48 A CB 19.365 -48 A N 121.649 -49 E H 8.317 -49 E HA 4.925 -49 E HB2 1.792 -49 E HB3 1.635 -49 E HG2 1.928 -49 E HG3 1.928 -49 E C 175.849 -49 E CA 55.603 -49 E CB 32.064 -49 E CG 36.403 -49 E N 117.050 -50 V H 9.117 -50 V HA 5.582 -50 V HB 1.902 -50 V HG1 0.775 -50 V HG2 0.775 -50 V C 174.817 -50 V CA 59.982 -50 V CB 37.077 -50 V CG1 21.940 -50 V CG2 21.182 -50 V N 118.159 -51 A H 9.405 -51 A HA 4.731 -51 A HB 0.171 -51 A C 175.575 -51 A CA 49.877 -51 A CB 21.245 -51 A N 130.321 -52 T H 8.245 -52 T HA 5.051 -52 T HB 4.277 -52 T HG2 1.123 -52 T C 173.764 -52 T CA 59.477 -52 T CB 71.098 -52 T CG2 21.413 -52 T N 111.004 -53 G H 8.150 -53 G HA2 4.287 -53 G HA3 3.676 -53 G C 171.238 -53 G CA 45.300 -53 G N 106.579 -54 R H 8.509 -54 R HA 5.197 -54 R HB2 1.608 -54 R HB3 1.608 -54 R HG2 1.445 -54 R HG3 1.445 -54 R HD2 3.067 -54 R HD3 3.067 -54 R C 174.817 -54 R CA 55.014 -54 R CB 33.560 -54 R CG 26.877 -54 R CD 43.308 -54 R N 121.204 -55 S H 8.383 -55 S HA 4.452 -55 S HB2 3.599 -55 S HB3 3.465 -55 S C 174.222 -55 S CA 57.456 -55 S CB 64.950 -55 S N 116.222 -56 A H 9.091 -56 A HA 4.020 -56 A HB 1.416 -56 A C 177.281 -56 A CA 52.999 -56 A CB 17.203 -56 A N 129.141 -57 G H 8.566 -57 G HA2 4.070 -57 G HA3 3.606 -57 G C 173.933 -57 G CA 45.329 -57 G N 103.806 -58 R H 8.160 -58 R HA 4.560 -58 R HB2 1.785 -58 R HB3 1.785 -58 R HG2 1.615 -58 R HG3 1.615 -58 R HD2 3.156 -58 R HD3 3.156 -58 R C 175.344 -58 R CA 54.003 -58 R CB 31.776 -58 R CG 26.129 -58 R CD 43.224 -58 R N 121.212 -59 S H 8.597 -59 S HA 4.510 -59 S HB2 3.881 -59 S HB3 3.742 -59 S C 172.391 -59 S CA 59.224 -59 S CB 63.519 -59 S N 118.977 -60 L H 8.518 -60 L HA 4.997 -60 L HB2 1.224 -60 L HB3 1.224 -60 L HG 1.438 -60 L HD1 0.686 -60 L HD2 0.686 -60 L C 175.386 -60 L CA 53.414 -60 L CB 45.666 -60 L CG 25.708 -60 L CD1 25.708 -60 L CD2 25.708 -60 L N 123.627 -61 V H 8.491 -61 V HA 4.153 -61 V HB 1.585 -61 V HG1 0.323 -61 V HG2 0.133 -61 V C 173.680 -61 V CA 61.551 -61 V CB 33.119 -61 V CG1 21.077 -61 V CG2 19.050 -61 V N 124.588 -62 L H 9.112 -62 L HA 5.471 -62 L HB2 1.385 -62 L HB3 1.385 -62 L HG 1.397 -62 L HD1 0.715 -62 L HD2 0.569 -62 L C 176.059 -62 L CA 52.992 -62 L CB 44.487 -62 L CG 28.096 -62 L CD1 25.035 -62 L CD2 25.035 -62 L N 127.639 -63 A H 9.436 -63 A HA 5.797 -63 A HB 1.074 -63 A C 175.344 -63 A CA 50.368 -63 A CB 24.782 -63 A N 123.193 -64 K H 8.342 -64 K C 173.849 -64 K CA 53.133 -64 K CB 34.820 -64 K N 118.150 -65 P HA 4.605 -65 P HB2 2.332 -65 P HG2 1.608 -65 P HG3 2.332 -65 P HD2 3.746 -65 P HD3 3.746 -65 P C 175.175 -65 P CA 62.677 -65 P CB 32.866 -65 P CG 28.150 -65 P CD 51.561 -66 R H 9.347 -66 R HA 4.553 -66 R HB2 2.064 -66 R HB3 1.840 -66 R HG2 1.635 -66 R HG3 1.635 -66 R HD2 3.104 -66 R HD3 3.104 -66 R C 175.112 -66 R CA 54.929 -66 R CB 31.182 -66 R CG 27.645 -66 R CD 43.729 -66 R N 119.836 -67 C H 7.352 -67 C HA 4.731 -67 C HB2 3.487 -67 C HB3 2.754 -67 C C 172.122 -67 C CA 54.256 -67 C CB 30.677 -67 C N 115.396 -68 Y H 8.259 -68 Y HA 4.516 -68 Y HB2 3.265 -68 Y HB3 2.888 -68 Y C 178.249 -68 Y CA 59.645 -68 Y CB 38.171 -68 Y N 116.475 -69 M H 8.260 -69 M C 179.133 -69 M CA 58.571 -69 M CB 33.001 -69 M CG 31.266 -69 M N 119.610 -70 N H 8.657 -70 N HA 4.358 -70 N HB2 2.976 -70 N HB3 2.824 -70 N C 175.512 -70 N CA 55.266 -70 N CB 37.213 -70 N N 115.885 -71 E H 8.023 -71 E HA 4.749 -71 E HB2 2.051 -71 E HB3 2.051 -71 E HG2 2.293 -71 E HG3 2.293 -71 E C 176.881 -71 E CA 55.519 -71 E CB 30.929 -71 E CG 36.571 -71 E N 117.189 -72 S H 7.703 -72 S HA 3.980 -72 S HB2 3.589 -72 S HB3 3.589 -72 S C 177.359 -72 S CA 63.603 -72 S CB 63.603 -72 S N 116.222 -73 G H 9.387 -73 G HA2 3.886 -73 G HA3 3.333 -73 G C 174.143 -73 G CA 48.108 -73 G N 109.622 -74 R H 8.085 -74 R HA 4.191 -74 R HB2 2.028 -74 R HB3 2.028 -74 R HG2 1.796 -74 R HG3 1.796 -74 R HD2 3.272 -74 R HD3 3.272 -74 R C 177.323 -74 R CA 58.200 -74 R CB 29.367 -74 R CG 27.352 -74 R CD 43.551 -74 R N 118.635 -75 Q H 7.282 -75 Q HA 4.686 -75 Q HB2 1.874 -75 Q HB3 1.874 -75 Q HG2 2.699 -75 Q HG3 2.529 -75 Q C 176.733 -75 Q CA 57.287 -75 Q CB 29.245 -75 Q CG 33.792 -75 Q N 113.447 -76 I H 7.959 -76 I HA 3.635 -76 I HB 1.615 -76 I HG12 1.323 -76 I HG2 0.715 -76 I HD1 0.569 -76 I C 176.544 -76 I CA 63.098 -76 I CB 37.329 -76 I CG1 28.260 -76 I CG2 16.950 -76 I CD1 12.319 -76 I N 118.109 -77 G H 8.576 -77 G C 175.322 -77 G CA 48.232 -77 G N 105.819 -78 P HA 4.190 -78 P HB2 2.420 -78 P HB3 1.608 -78 P HG2 2.372 -78 P HG3 1.987 -78 P HD2 3.547 -78 P HD3 3.253 -78 P C 178.986 -78 P CA 65.119 -78 P CB 32.192 -78 P CG 27.982 -78 P CD 51.645 -79 L H 7.398 -79 L HA 3.961 -79 L HB2 1.740 -79 L HB3 1.740 -79 L HG 0.516 -79 L HD1 0.516 -79 L HD2 0.516 -79 L C 177.449 -79 L CA 58.382 -79 L CB 42.466 -79 L CG 26.550 -79 L CD1 24.108 -79 L CD2 24.108 -79 L N 119.013 -80 A H 8.258 -80 A HA 3.865 -80 A HB 1.414 -80 A C 179.786 -80 A CA 55.454 -80 A CB 17.203 -80 A N 120.353 -81 K H 7.625 -81 K HA 4.129 -81 K HB2 1.849 -81 K HB3 1.849 -81 K HG2 1.374 -81 K HG3 1.374 -81 K HD2 1.629 -81 K HD3 1.629 -81 K HE2 2.953 -81 K HE3 2.953 -81 K C 180.060 -81 K CA 58.382 -81 K CB 32.192 -81 K CG 24.685 -81 K CD 28.740 -81 K CE 42.214 -81 K N 116.051 -82 F H 8.464 -82 F HA 4.129 -82 F HB2 3.129 -82 F HB3 3.129 -82 F C 177.323 -82 F CA 60.993 -82 F CB 38.761 -82 F N 121.022 -83 Y H 7.675 -83 Y HA 4.390 -83 Y HB2 3.280 -83 Y HB3 2.473 -83 Y C 173.596 -83 Y CA 59.561 -83 Y CB 39.098 -83 Y N 114.601 -84 S H 7.738 -84 S HA 4.124 -84 S HB2 3.968 -84 S HB3 3.968 -84 S C 173.401 -84 S CA 58.719 -84 S CB 61.322 -84 S N 114.959 -85 V H 8.420 -85 V HA 4.183 -85 V HB 1.726 -85 V HG1 0.959 -85 V HG2 0.760 -85 V C 175.449 -85 V CA 61.125 -85 V CB 33.203 -85 V CG1 22.256 -85 V CG2 22.256 -85 V N 120.133 -86 A H 8.777 -86 A C 176.902 -86 A CA 50.223 -86 A CB 17.877 -86 A N 131.502 -87 P HA 4.027 -87 P HB2 1.971 -87 P HB3 1.971 -87 P HG2 2.256 -87 P HG3 1.971 -87 P HD2 3.929 -87 P HD3 3.812 -87 P C 175.638 -87 P CA 65.961 -87 P CB 31.687 -87 P CG 27.898 -87 P CD 49.877 -88 A H 7.733 -88 A HA 4.227 -88 A HB 1.361 -88 A C 178.397 -88 A CA 54.232 -88 A CB 18.719 -88 A N 113.650 -89 N H 8.313 -89 N HA 4.741 -89 N HB2 3.546 -89 N HB3 2.809 -89 N C 171.507 -89 N CA 52.403 -89 N CB 39.940 -89 N N 115.170 -90 I H 7.601 -90 I HA 4.886 -90 I HB 1.998 -90 I HG2 0.507 -90 I HD1 0.507 -90 I C 174.312 -90 I CA 60.824 -90 I CB 38.508 -90 I CG2 15.603 -90 I CD1 15.603 -90 I N 119.544 -91 I H 9.258 -91 I HA 4.590 -91 I HB 1.656 -91 I HG2 0.692 -91 I HD1 0.692 -91 I C 174.396 -91 I CA 59.898 -91 I CB 41.119 -91 I CG2 18.298 -91 I CD1 14.592 -91 I N 127.041 -92 V H 9.325 -92 V HA 4.953 -92 V HB 2.113 -92 V HG1 0.789 -92 V HG2 0.627 -92 V C 174.396 -92 V CA 60.993 -92 V CB 33.456 -92 V CG1 22.424 -92 V CG2 22.424 -92 V N 127.118 -93 I H 9.159 -93 I HA 4.953 -93 I HB 1.851 -93 I HG2 0.878 -93 I HD1 0.671 -93 I C 175.154 -93 I CA 60.571 -93 I CB 39.350 -93 I CG2 18.971 -93 I CD1 14.677 -93 I N 128.650 -94 H H 8.730 -94 H HA 5.404 -94 H HB2 2.673 -94 H HB3 2.673 -94 H C 171.806 -94 H CA 54.091 -94 H CB 32.613 -94 H N 121.303 -95 D H 9.823 -95 D HA 5.195 -95 D HB2 3.086 -95 D HB3 2.669 -95 D C 178.186 -95 D CA 52.824 -95 D CB 41.708 -95 D N 116.285 -96 D H 9.033 -96 D HA 5.471 -96 D HB2 2.772 -96 D HB3 2.033 -96 D C 176.417 -96 D CA 53.498 -96 D CB 46.508 -96 D N 124.564 -97 L H 9.087 -97 L HA 4.508 -97 L HB2 1.822 -97 L HB3 1.635 -97 L HG 2.087 -97 L HD1 1.222 -97 L HD2 1.018 -97 L C 177.323 -97 L CA 56.782 -97 L CB 44.066 -97 L CG 26.541 -97 L CD1 25.350 -97 L CD2 25.350 -97 L N 129.570 -98 D H 8.928 -98 D HA 4.697 -98 D HB2 2.784 -98 D HB3 2.599 -98 D C 175.070 -98 D CA 54.592 -98 D CB 40.782 -98 D N 116.096 -99 L H 7.136 -99 L HA 3.670 -99 L HB2 1.650 -99 L HB3 1.650 -99 L C 174.796 -99 L CA 52.516 -99 L CB 46.539 -99 L N 120.261 -100 E H 8.512 -100 E HA 4.005 -100 E HB2 2.029 -100 E HB3 1.859 -100 E HG2 2.362 -100 E HG3 2.362 -100 E C 175.007 -100 E CA 56.698 -100 E CB 30.174 -100 E CG 36.740 -100 E N 120.174 -101 F H 8.643 -101 F HA 3.952 -101 F HB2 2.939 -101 F HB3 2.939 -101 F C 176.354 -101 F CA 59.224 -101 F CB 39.014 -101 F N 121.131 -102 G H 8.325 -102 G HA2 3.835 -102 G HA3 2.865 -102 G C 172.396 -102 G CA 45.245 -102 G N 114.896 -103 R H 7.910 -103 R HA 4.427 -103 R HB2 1.843 -103 R HB3 1.843 -103 R HG2 1.584 -103 R HG3 1.584 -103 R HD2 3.252 -103 R HD3 3.095 -103 R C 174.838 -103 R CA 54.845 -103 R CB 30.677 -103 R CG 26.803 -103 R CD 42.719 -103 R N 119.715 -104 I H 8.575 -104 I HA 5.182 -104 I HB 1.629 -104 I HG12 1.580 -104 I HG13 1.580 -104 I HG2 0.642 -104 I HD1 0.902 -104 I C 176.396 -104 I CA 59.308 -104 I CB 39.940 -104 I CG1 28.487 -104 I CG2 17.456 -104 I CD1 14.256 -104 I N 126.049 -105 R H 8.831 -105 R C 173.280 -105 R CA 52.422 -105 R CB 35.284 -105 R CG 29.329 -105 R CD 41.921 -105 R N 124.698 -106 L H 11.131 -106 L HA 5.522 -106 L HB2 1.437 -106 L HB3 1.770 -106 L HG 1.608 -106 L HD1 0.870 -106 L HD2 0.686 -106 L C 178.186 -106 L CA 52.992 -106 L CB 44.908 -106 L CG 27.813 -106 L CD1 25.877 -106 L CD2 25.877 -106 L N 123.396 -107 K H 8.686 -107 K HA 4.620 -107 K HB2 1.748 -107 K HB3 1.859 -107 K HG2 1.349 -107 K HG3 1.349 -107 K HD2 1.635 -107 K HD3 1.635 -107 K HE2 2.964 -107 K HE3 2.964 -107 K C 173.891 -107 K CA 56.361 -107 K CB 37.835 -107 K CG 24.529 -107 K CD 29.245 -107 K CE 42.129 -107 K N 122.677 -108 I H 8.485 -108 I HA 4.605 -108 I HB 1.586 -108 I HG12 1.386 -108 I HG13 1.386 -108 I HG2 0.793 -108 I HD1 0.840 -108 I C 175.575 -108 I CA 59.983 -108 I CB 39.940 -108 I CG1 27.392 -108 I CG2 15.771 -108 I CD1 13.582 -108 I N 122.129 -109 G H 7.282 -109 G HA2 3.929 -109 G HA3 3.776 -109 G C 172.248 -109 G CA 44.656 -109 G N 113.447 -110 G H 7.926 -110 G C 174.586 -110 G CA 44.070 -110 G N 103.592 -111 G HA2 4.094 -111 G HA3 3.887 -111 G C 175.386 -111 G CA 44.908 -112 E H 8.648 -112 E HA 4.227 -112 E HB2 2.170 -112 E HB3 2.170 -112 E HG2 2.108 -112 E HG3 2.108 -112 E C 178.285 -112 E CA 57.035 -112 E CB 29.761 -112 E CG 37.161 -112 E N 116.896 -113 G H 8.797 -113 G HA2 3.983 -113 G HA3 3.983 -113 G C 176.123 -113 G CA 47.226 -113 G N 110.948 -114 G H 8.597 -114 G HA2 4.057 -114 G HA3 3.731 -114 G C 174.017 -114 G CA 45.329 -114 G N 106.885 -115 H H 7.913 -115 H C 176.354 -115 H CA 57.820 -115 H CB 32.554 -115 H N 122.989 -116 N HA 4.331 -116 N HB2 2.984 -116 N HB3 2.984 -116 N C 177.843 -116 N CA 56.277 -116 N CB 36.319 -117 G H 9.431 -117 G HA2 4.142 -117 G HA3 4.142 -117 G C 175.238 -117 G CA 47.014 -117 G N 113.970 -118 L H 8.065 -118 L HA 3.857 -118 L HB2 1.822 -118 L HB3 1.311 -118 L HD1 0.240 -118 L HD2 0.461 -118 L C 178.818 -118 L CA 58.045 -118 L CB 42.214 -118 L CD1 24.361 -118 L CD2 23.266 -118 L N 123.457 -119 R H 8.317 -119 R HA 3.865 -119 R HB2 1.882 -119 R HB3 1.882 -119 R HG2 1.761 -119 R HG3 1.761 -119 R HD2 3.193 -119 R HD3 3.193 -119 R C 178.165 -119 R CA 60.150 -119 R CB 30.256 -119 R CG 27.394 -119 R CD 43.392 -119 R N 117.050 -120 S H 7.201 -120 S HA 4.212 -120 S HB2 3.931 -120 S HB3 3.931 -120 S C 178.165 -120 S CA 60.824 -120 S CB 63.435 -120 S N 112.624 -121 V H 8.044 -121 V HA 3.317 -121 V HB 2.066 -121 V HG1 0.787 -121 V HG2 0.232 -121 V C 176.838 -121 V CA 68.235 -121 V CB 31.182 -121 V CG1 23.435 -121 V CG2 22.497 -121 V N 121.836 -122 V H 8.651 -122 V HA 3.922 -122 V HB 2.154 -122 V HG1 1.313 -122 V HG2 0.782 -122 V C 179.428 -122 V CA 66.214 -122 V CB 32.277 -122 V CG1 23.013 -122 V CG2 21.245 -122 V N 120.243 -123 A H 7.754 -123 A HA 4.071 -123 A HB 1.496 -123 A C 179.702 -123 A CA 54.671 -123 A CB 17.961 -123 A N 119.965 -124 A H 7.658 -124 A HA 4.154 -124 A HB 1.348 -124 A C 179.891 -124 A CA 54.207 -124 A CB 20.150 -124 A N 118.811 -125 L H 8.467 -125 L HA 4.256 -125 L HB2 1.982 -125 L HB3 1.391 -125 L HG 0.410 -125 L HD1 0.632 -125 L HD2 0.632 -125 L C 178.354 -125 L CA 55.182 -125 L CB 42.550 -125 L CG 26.550 -125 L CD1 21.666 -125 L CD2 21.666 -125 L N 114.580 -126 G H 8.205 -126 G HA2 4.049 -126 G HA3 3.839 -126 G C 173.238 -126 G CA 45.582 -126 G N 106.802 -127 T H 7.397 -127 T HA 4.658 -127 T HB 4.329 -127 T HG2 0.982 -127 T C 170.332 -127 T CA 59.056 -127 T CB 68.066 -127 T CG2 19.224 -127 T N 111.412 -128 K H 8.133 -128 K HA 4.363 -128 K HG2 1.403 -128 K HG3 1.403 -128 K HD2 1.606 -128 K HD3 1.606 -128 K HE2 2.933 -128 K HE3 2.933 -128 K C 178.860 -128 K CA 56.108 -128 K CB 33.119 -128 K CG 25.287 -128 K CD 29.077 -128 K CE 41.961 -128 K N 120.619 -129 D H 8.668 -129 D HA 4.387 -129 D HB2 2.454 -129 D HB3 2.574 -129 D C 173.528 -129 D CA 55.940 -129 D CB 38.929 -129 D N 126.195 -130 F H 7.559 -130 F HA 5.262 -130 F HB2 3.472 -130 F HB3 2.705 -130 F C 176.123 -130 F CA 54.677 -130 F CB 41.708 -130 F N 116.893 -131 Q H 8.957 -131 Q HA 4.620 -131 Q HB2 1.975 -131 Q HB3 1.975 -131 Q HG2 2.552 -131 Q HG3 2.552 -131 Q C 175.596 -131 Q CA 56.614 -131 Q CB 31.016 -131 Q CG 35.308 -131 Q N 121.156 -132 R H 9.347 -132 R HA 5.876 -132 R HB2 2.596 -132 R HB3 1.411 -132 R C 175.049 -132 R CA 55.856 -132 R CB 32.024 -132 R CG 27.477 -132 R CD 45.666 -132 R N 119.836 -133 V H 8.599 -133 V HA 4.049 -133 V HB 1.907 -133 V HG1 0.730 -133 V HG2 0.636 -133 V C 172.749 -133 V CA 62.677 -133 V CB 32.361 -133 V CG1 19.140 -133 V CG2 19.140 -133 V N 123.274 -134 R H 8.766 -134 R HA 4.129 -134 R HB2 1.833 -134 R HB3 1.833 -134 R HG2 1.631 -134 R HG3 1.631 -134 R HD2 2.944 -134 R HD3 2.944 -134 R C 175.365 -134 R CA 53.919 -134 R CB 32.833 -134 R CG 28.740 -134 R CD 45.161 -134 R N 123.773 -135 I H 8.464 -135 I HA 4.311 -135 I HB 1.555 -135 I HG2 0.593 -135 I HD1 0.593 -135 I C 176.207 -135 I CA 60.319 -135 I CB 38.592 -135 I CG2 19.056 -135 I CD1 16.529 -135 I N 121.022 -136 G H 9.434 -136 G HA2 4.566 -136 G HA3 3.818 -136 G C 175.091 -136 G CA 49.119 -136 G N 115.885 -137 I H 8.012 -137 I HA 5.195 -137 I HB 2.438 -137 I HG2 1.324 -137 I HD1 1.109 -137 I C 176.601 -137 I CA 60.908 -137 I CB 41.035 -137 I CG2 19.813 -137 I CD1 16.613 -137 I N 113.291 -138 G H 8.630 -138 G HA2 4.326 -138 G HA3 3.922 -138 G C 169.048 -138 G CA 45.329 -138 G N 112.349 -139 R H 7.481 -139 R C 175.217 -139 R CA 52.876 -139 R CB 29.686 -139 R N 111.208 -141 P HA 4.605 -141 P HB2 2.106 -141 P HB3 2.106 -141 P HG2 1.543 -141 P HG3 1.445 -141 P HD2 3.613 -141 P HD3 3.121 -141 P C 176.080 -141 P CA 62.761 -141 P CB 32.866 -141 P CG 26.466 -141 P CD 50.803 -142 G H 8.223 -142 G C 176.775 -142 G CA 44.490 -142 G N 106.995 -143 R HA 4.281 -143 R HB2 2.035 -143 R HB3 2.035 -143 R HG2 1.585 -143 R HG3 1.675 -143 R HD2 3.171 -143 R HD3 3.171 -143 R C 175.864 -143 R CA 55.266 -143 R CB 28.992 -143 R CG 26.971 -143 R CD 43.140 -144 K H 7.555 -144 K HA 4.071 -144 K HB2 1.615 -144 K HB3 1.788 -144 K HD2 1.508 -144 K HD3 1.508 -144 K HE2 3.001 -144 K HE3 3.001 -144 K C 175.196 -144 K CA 56.361 -144 K CB 32.445 -144 K CG 28.992 -144 K CD 24.361 -144 K CE 41.371 -144 K N 121.851 -145 D H 8.525 -145 D C 176.186 -145 D CA 52.277 -145 D CB 42.265 -145 D N 126.523 -146 P HA 4.161 -146 P HB2 2.289 -146 P HB3 2.110 -146 P HG2 1.976 -146 P HG3 1.976 -146 P HD2 3.994 -146 P HD3 3.994 -146 P C 177.365 -146 P CA 65.708 -146 P CB 32.227 -146 P CG 27.308 -146 P CD 51.224 -147 A H 8.211 -147 A HA 3.997 -147 A HB 1.383 -147 A C 179.176 -147 A CA 54.326 -147 A CB 18.129 -147 A N 118.624 -148 A H 7.200 -148 A HA 4.221 -148 A HB 1.510 -148 A C 180.081 -148 A CA 53.631 -148 A CB 18.803 -148 A N 118.000 -149 F H 8.048 -149 F HA 4.139 -149 F HB2 3.120 -149 F HB3 2.980 -149 F C 178.102 -149 F CA 60.235 -149 F CB 40.952 -149 F N 118.483 -150 V H 7.692 -150 V HA 3.734 -150 V HB 1.608 -150 V HG1 1.056 -150 V HG2 0.161 -150 V C 174.775 -150 V CA 64.024 -150 V CB 30.761 -150 V CG1 21.919 -150 V CG2 15.940 -150 V N 107.820 -151 L H 6.857 -151 L HA 4.457 -151 L HB2 1.754 -151 L HB3 1.877 -151 L C 175.049 -151 L CA 53.582 -151 L CB 41.371 -151 L CG 25.470 -151 L N 118.249 -152 E H 6.829 -152 E HA 4.341 -152 E HB2 2.020 -152 E HB3 1.795 -152 E HG2 2.569 -152 E HG3 2.569 -152 E C 176.016 -152 E CA 54.424 -152 E CB 31.856 -152 E CG 36.319 -152 E N 118.374 -153 N H 8.101 -153 N HA 4.631 -153 N HB2 2.873 -153 N HB3 2.521 -153 N C 175.680 -153 N CA 52.656 -153 N CB 38.845 -153 N N 116.706 -154 F H 7.463 -154 F HA 4.319 -154 F HB2 3.437 -154 F HB3 2.699 -154 F C 177.028 -154 F CA 60.066 -154 F CB 38.761 -154 F N 116.721 -155 T H 9.426 -155 T C 173.343 -155 T CA 61.262 -155 T CB 67.595 -155 T N 114.896 -156 P HA 4.092 -156 P HB2 2.394 -156 P HB3 2.394 -156 P C 178.944 -156 P CA 66.719 -156 P CB 31.435 -156 P CG 28.150 -156 P CD 49.961 -157 A H 8.105 -157 A HA 4.138 -157 A HB 1.338 -157 A C 181.049 -157 A CA 54.749 -157 A CB 18.466 -157 A N 118.483 -158 E H 7.532 -158 E HA 3.764 -158 E HB2 2.569 -158 E HB3 2.569 -158 E HG2 1.969 -158 E HG3 1.969 -158 E C 179.955 -158 E CA 58.298 -158 E CB 30.929 -158 E CG 35.813 -158 E N 118.153 -159 R H 9.259 -159 R HA 3.697 -159 R HB2 1.946 -159 R HB3 1.946 -159 R HG2 1.778 -159 R HG3 1.778 -159 R HD2 3.252 -159 R HD3 3.252 -159 R C 177.681 -159 R CA 59.224 -159 R CB 30.003 -159 R CG 27.392 -159 R CD 43.645 -159 R N 118.538 -160 A H 7.197 -160 A HA 4.176 -160 A HB 1.533 -160 A C 178.565 -160 A CA 54.148 -160 A CB 18.635 -160 A N 118.312 -161 E H 7.700 -161 E HA 4.648 -161 E C 177.028 -161 E CA 55.687 -161 E CB 31.435 -161 E CG 35.392 -161 E N 114.351 -162 V H 7.529 -162 V C 173.996 -162 V CA 68.622 -162 V CB 30.713 -162 V N 119.902 -163 P HA 4.214 -163 P HB2 2.358 -163 P C 179.239 -163 P CA 67.140 -163 P CB 30.677 -163 P CG 28.571 -163 P CD 50.129 -164 T H 7.325 -164 T HA 3.879 -164 T HB 4.311 -164 T HG2 1.196 -164 T C 176.312 -164 T CA 66.466 -164 T CB 68.571 -164 T CG2 22.003 -164 T N 114.164 -165 I H 7.887 -165 I HA 3.652 -165 I HB 1.780 -165 I HG12 1.549 -165 I HG13 0.878 -165 I HG2 0.664 -165 I HD1 0.165 -165 I C 178.165 -165 I CA 65.371 -165 I CB 38.429 -165 I CG1 28.824 -165 I CG2 17.035 -165 I CD1 15.013 -165 I N 123.551 -166 C H 8.495 -166 C HA 3.922 -166 C HB2 2.993 -166 C HB3 2.413 -166 C C 176.628 -166 C CA 64.631 -166 C CB 26.466 -166 C N 116.496 -167 E H 7.864 -167 E HA 4.124 -167 E HB2 1.874 -167 E HB3 1.874 -167 E HG2 2.141 -167 E HG3 2.141 -167 E C 178.839 -167 E CA 59.808 -167 E CB 29.087 -167 E CG 36.150 -167 E N 120.541 -168 Q H 8.136 -168 Q HA 3.983 -168 Q HB2 2.178 -168 Q HB3 1.971 -168 Q HG2 2.278 -168 Q HG3 1.950 -168 Q C 179.070 -168 Q CA 59.056 -168 Q CB 28.150 -168 Q CG 34.635 -168 Q N 119.050 -169 A H 8.871 -169 A HA 4.049 -169 A HB 1.428 -169 A C 180.460 -169 A CA 55.089 -169 A CB 18.635 -169 A N 122.860 -170 A H 8.582 -170 A HA 3.907 -170 A HB 1.466 -170 A C 178.754 -170 A CA 55.810 -170 A CB 16.361 -170 A N 125.148 -171 D H 8.651 -171 D HA 4.266 -171 D HB2 3.285 -171 D HB3 2.761 -171 D C 179.512 -171 D CA 57.624 -171 D CB 39.686 -171 D N 120.712 -172 A H 9.145 -172 A HA 3.916 -172 A HB 1.555 -172 A C 178.249 -172 A CA 54.822 -172 A CB 19.224 -172 A N 122.748 -173 T H 7.974 -173 T HA 4.305 -173 T HB 3.635 -173 T HG2 1.054 -173 T C 176.349 -173 T CA 68.066 -173 T CB 68.066 -173 T CG2 21.413 -173 T N 115.115 -174 E H 8.299 -174 E HA 3.791 -174 E HB2 2.216 -174 E HB3 2.010 -174 E HG2 2.473 -174 E HG3 1.871 -174 E C 179.197 -174 E CA 61.329 -174 E CB 29.919 -174 E CG 38.171 -174 E N 120.170 -175 L H 8.008 -175 L HA 4.199 -175 L HB2 2.033 -175 L HB3 1.444 -175 L HG 0.817 -175 L HD1 0.853 -175 L HD2 0.853 -175 L C 180.165 -175 L CA 58.045 -175 L CB 42.382 -175 L CG 25.961 -175 L CD1 23.188 -175 L CD2 23.188 -175 L N 120.884 -176 L H 8.660 -176 L HA 3.754 -176 L HB2 2.056 -176 L HB3 1.496 -176 L HG 0.855 -176 L HD1 0.855 -176 L HD2 0.855 -176 L C 179.759 -176 L CA 57.877 -176 L CB 41.961 -176 L CG 25.708 -176 L CD1 23.098 -176 L CD2 23.098 -176 L N 120.113 -177 I H 8.168 -177 I HA 3.309 -177 I HB 1.815 -177 I HG12 0.736 -177 I HG13 0.736 -177 I HG2 0.750 -177 I HD1 0.667 -177 I C 176.502 -177 I CA 65.203 -177 I CB 38.508 -177 I CG1 28.656 -177 I CG2 16.950 -177 I CD1 14.087 -177 I N 120.308 -178 E H 7.944 -178 E HA 3.893 -178 E HB2 2.111 -178 E HB3 2.111 -178 E HG2 2.332 -178 E HG3 2.104 -178 E C 178.312 -178 E CA 59.393 -178 E CB 31.098 -178 E CG 36.235 -178 E N 117.018 -179 Q H 8.764 -179 Q HA 4.449 -179 Q HB2 1.824 -179 Q HB3 1.824 -179 Q HG2 2.287 -179 Q HG3 2.287 -179 Q C 177.070 -179 Q CA 56.445 -179 Q CB 30.592 -179 Q CG 33.961 -179 Q N 113.233 -180 G H 7.692 -180 G HA2 4.401 -180 G HA3 3.907 -180 G C 173.512 -180 G CA 43.814 -180 G N 107.822 -181 M H 8.055 -181 M HA 4.139 -181 M HB2 1.872 -181 M HB3 1.872 -181 M HG2 2.532 -181 M HG3 2.044 -181 M C 176.649 -181 M CA 58.382 -181 M CB 30.435 -181 M CG 30.845 -181 M N 116.300 -182 E H 8.949 -182 E C 176.228 -182 E CA 61.605 -182 E CB 26.777 -182 E N 117.820 -183 P HA 4.274 -183 P HB2 2.274 -183 P HB3 1.664 -183 P HG2 2.077 -183 P HG3 1.834 -183 P HD2 3.709 -183 P HD3 3.344 -183 P C 180.081 -183 P CA 65.203 -183 P CB 31.266 -183 P CG 28.403 -183 P CD 49.961 -184 A H 7.555 -184 A HA 3.877 -184 A HB 1.196 -184 A C 179.344 -184 A CA 55.096 -184 A CB 18.129 -184 A N 118.156 -185 Q H 8.931 -185 Q HA 2.977 -185 Q HB2 2.177 -185 Q HB3 1.296 -185 Q HG2 2.492 -185 Q HG3 2.050 -185 Q C 177.575 -185 Q CA 59.056 -185 Q CB 28.571 -185 Q CG 35.056 -185 Q N 118.332 -186 N H 7.538 -186 N HA 4.199 -186 N HB2 2.753 -186 N HB3 2.753 -186 N C 177.175 -186 N CA 55.771 -186 N CB 38.256 -186 N N 114.757 -187 R H 7.075 -187 R HA 4.154 -187 R HB2 1.743 -187 R HB3 1.743 -187 R HG2 1.694 -187 R HG3 1.694 -187 R HD2 3.222 -187 R HD3 3.222 -187 R C 177.323 -187 R CA 57.877 -187 R CB 31.098 -187 R CG 26.635 -187 R CD 43.224 -187 R N 116.565 -188 V H 8.495 -188 V C 178.839 -188 V CA 64.361 -188 V CB 31.435 -188 V CG1 23.098 -188 V CG2 20.487 -188 V N 117.928 -189 H H 8.632 -189 H HA 4.655 -189 H HB2 3.278 -189 H HB3 3.117 -189 H C 175.175 -189 H CA 56.455 -189 H CB 27.561 -189 H N 117.553 -190 A H 7.047 -190 A HA 4.523 -190 A HB 1.518 -190 A C 178.081 -190 A CA 51.849 -190 A CB 19.503 -190 A N 119.544 -191 W H 7.636 -191 W HA 4.775 -191 W HB2 3.465 -191 W HB3 3.225 -191 W C 176.754 -191 W CA 56.529 -191 W CB 29.329 -191 W N 121.150 - -S2 -11 0.934776237246 G -12 0.934344239245 N -29 0.86967955096 A -32 0.861973952858 L -34 0.8825565739 A -38 0.877089889174 A -53 0.810539632069 G -54 0.779355071118 R -55 0.645313536817 S -73 0.927853977871 G -104 0.899423632902 I -109 0.802870428206 G -110 0.761630287379 G -113 0.77334990968 G -141 0.700055015247 P -149 0.88554398018 F - -pH -6.50 diff --git a/train_model/shifts/A032_bmr4300.tab b/train_model/shifts/A032_bmr4300.tab deleted file mode 100644 index 0cdde51..0000000 --- a/train_model/shifts/A032_bmr4300.tab +++ /dev/null @@ -1,1130 +0,0 @@ -DATA SEQUENCE TVAYIAIGSNLASLEQVNAALKALGDIPESHILTVSSFYRTPLGPQDQPDYLNAAVALETSLAPEELLNHTQRIELQGVRKAERWGPRTLDLDIMLFGNEVINTERLTVPHYDMKNRGFMLWPLFEIAPELVFPDGEMLRQILHTRAFDKLNKW - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 T HA 3.510 -1 T HB 3.430 -1 T HG1 0.430 -1 T CA 61.990 -1 T CB 69.420 -2 V H 8.650 -2 V HA 4.110 -2 V HB 1.660 -2 V HG1 0.670 -2 V HG2 0.040 -2 V CA 62.920 -2 V N 128.820 -3 A H 9.160 -3 A HA 4.880 -3 A HB 1.120 -3 A CA 48.930 -3 A CB 20.800 -3 A N 132.960 -4 Y H 8.470 -4 Y HA 5.520 -4 Y HB2 2.630 -4 Y HB3 2.630 -4 Y CA 56.720 -4 Y CB 40.120 -4 Y N 119.150 -5 I H 9.410 -5 I HA 4.830 -5 I HB 1.870 -5 I HG12 1.640 -5 I HG13 1.440 -5 I HG2 0.870 -5 I HD1 0.730 -5 I CA 59.520 -5 I CB 41.760 -5 I CG2 16.860 -5 I CD1 14.240 -5 I N 126.180 -6 A H 9.900 -6 A HA 4.970 -6 A HB 1.680 -6 A CA 51.100 -6 A CB 20.790 -6 A N 132.290 -7 I H 8.720 -7 I HA 4.760 -7 I HB 1.340 -7 I HG12 1.440 -7 I HG13 1.440 -7 I HG2 0.570 -7 I HD1 0.690 -7 I CA 59.720 -7 I CB 40.620 -7 I N 121.830 -8 G H 8.740 -8 G HA2 5.680 -8 G HA3 3.630 -8 G CA 44.470 -8 G N 114.070 -9 S H 8.500 -9 S N 116.430 -10 N H 8.090 -10 N N 124.860 -11 L H 7.260 -11 L N 120.140 -12 A H 8.160 -12 A N 124.510 -13 S H 7.560 -13 S N 108.760 -15 L H 8.080 -15 L HA 3.370 -15 L HB2 1.550 -15 L HB3 1.350 -15 L HG 0.850 -15 L HD1 0.560 -15 L HD2 0.560 -15 L CA 59.270 -15 L CD1 23.380 -15 L CD2 23.380 -15 L N 120.970 -16 E H 8.120 -16 E N 117.410 -17 Q H 8.100 -17 Q N 122.030 -18 V H 8.360 -18 V HA 3.230 -18 V HB 1.510 -18 V HG1 0.550 -18 V HG2 0.230 -18 V CA 67.110 -18 V CG1 23.520 -18 V CG2 20.470 -18 V N 120.010 -19 N H 8.380 -19 N N 118.320 -20 A H 8.220 -20 A N 124.860 -21 A H 8.530 -21 A N 123.600 -22 L H 8.450 -22 L HA 3.850 -22 L HB2 1.980 -22 L HB3 1.340 -22 L HG 1.750 -22 L HD1 0.990 -22 L HD2 0.750 -22 L CA 58.180 -22 L CB 41.520 -22 L N 118.190 -23 K H 7.690 -23 K HA 3.880 -23 K HB2 1.850 -23 K HB3 1.850 -23 K HG2 1.430 -23 K HG3 1.330 -23 K HD2 1.590 -23 K HD3 1.590 -23 K HE2 2.890 -23 K HE3 2.890 -23 K CA 59.150 -23 K CG 24.620 -23 K N 120.680 -24 A H 7.780 -24 A HA 4.080 -24 A HB 1.420 -24 A CA 54.880 -24 A N 120.940 -25 L H 8.840 -25 L HA 3.770 -25 L HB2 1.990 -25 L HB3 1.150 -25 L HG 1.820 -25 L HD1 0.720 -25 L HD2 0.720 -25 L CA 57.280 -25 L CB 42.030 -25 L CD1 23.520 -25 L CD2 23.520 -25 L N 121.690 -26 G H 7.490 -26 G HA2 3.790 -26 G HA3 3.790 -26 G CA 45.800 -26 G N 100.540 -27 D H 7.210 -27 D HA 4.820 -27 D HB2 2.810 -27 D HB3 2.480 -27 D CA 53.330 -27 D CB 41.620 -27 D N 118.290 -28 I H 7.010 -28 I HA 3.690 -28 I HB 1.440 -28 I HG12 0.680 -28 I HG13 0.680 -28 I HG2 0.900 -28 I HD1 0.510 -28 I CA 61.020 -28 I CB 37.760 -28 I N 124.910 -29 P HA 4.200 -29 P HB2 2.280 -29 P HB3 1.770 -29 P HG2 1.930 -29 P HG3 1.930 -29 P HD2 3.560 -29 P HD3 2.660 -29 P CA 63.100 -29 P CB 32.470 -29 P CD 50.560 -30 E H 8.780 -30 E HA 3.820 -30 E HB2 2.310 -30 E HB3 1.830 -30 E HG2 2.060 -30 E HG3 2.010 -30 E CA 56.560 -30 E CB 26.690 -30 E N 114.130 -31 S H 7.170 -31 S HA 5.840 -31 S HB2 3.490 -31 S CA 57.220 -31 S CB 67.390 -31 S N 109.740 -32 H H 8.870 -32 H HA 4.810 -32 H HB2 3.050 -32 H HB3 3.250 -32 H CA 55.190 -32 H CB 30.820 -32 H N 115.020 -33 I H 9.080 -33 I HA 3.760 -33 I HB 1.670 -33 I HG12 1.470 -33 I HG13 0.670 -33 I HG2 0.770 -33 I CA 63.170 -33 I CB 39.010 -33 I CG1 28.920 -33 I CG2 12.910 -33 I N 124.780 -34 L H 9.040 -34 L HA 4.400 -34 L HB2 1.410 -34 L HB3 1.610 -34 L HG 1.530 -34 L HD1 0.730 -34 L HD2 0.700 -34 L CA 55.860 -34 L N 128.750 -35 T H 7.260 -35 T HA 4.500 -35 T HB 4.010 -35 T HG1 1.130 -35 T CA 61.100 -35 T N 110.310 -36 V H 8.160 -36 V HA 4.700 -36 V HB 1.850 -36 V HG1 1.230 -36 V HG2 0.990 -36 V CA 60.890 -36 V CB 34.950 -36 V N 125.220 -37 S H 9.130 -37 S HA 4.160 -37 S HB2 3.960 -37 S HB3 4.950 -37 S CA 59.240 -37 S CB 65.700 -37 S N 123.130 -38 S H 9.370 -38 S HA 4.190 -38 S HB2 3.650 -38 S HB3 3.750 -38 S CA 59.810 -38 S N 111.970 -39 F H 8.620 -39 F HA 5.300 -39 F HB2 3.200 -39 F HB3 2.720 -39 F CA 53.330 -39 F CB 37.450 -39 F N 121.700 -40 Y H 9.380 -40 Y HA 5.060 -40 Y HB2 2.770 -40 Y HB3 3.000 -40 Y CA 58.420 -40 Y CB 41.010 -40 Y N 122.940 -41 R H 8.820 -41 R HA 5.630 -41 R HB2 1.570 -41 R HB3 1.610 -41 R HG2 1.410 -41 R HG3 1.410 -41 R HD2 2.660 -41 R HD3 3.140 -41 R CA 54.450 -41 R CB 34.330 -41 R CG 24.690 -41 R CD 42.660 -41 R N 123.530 -42 T H 8.350 -42 T HA 4.400 -42 T HB 4.320 -42 T HG1 1.030 -42 T CA 59.930 -42 T CB 69.560 -42 T N 126.690 -44 P HA 4.370 -44 P HB2 2.080 -44 P HB3 1.850 -44 P HG2 1.930 -44 P HG3 1.780 -44 P HD2 3.850 -44 P HD3 3.650 -44 P CA 62.290 -44 P CB 32.170 -45 L H 8.230 -45 L HA 4.350 -45 L HB2 1.490 -45 L HB3 1.570 -45 L HD1 0.810 -45 L HD2 0.810 -45 L CA 54.820 -45 L N 121.890 -46 G H 8.190 -46 G HA2 4.160 -46 G HA3 3.810 -46 G CA 43.940 -46 G N 109.670 -47 P HA 4.340 -47 P HB2 1.930 -47 P HB3 2.210 -47 P HG2 1.760 -47 P HG3 1.850 -47 P HD2 3.600 -47 P HD3 3.550 -47 P CA 63.390 -48 Q HA 4.150 -48 Q HB2 1.920 -48 Q HB3 1.920 -48 Q HG2 2.320 -48 Q HG3 2.320 -48 Q CA 55.950 -48 Q CB 27.060 -48 Q CG 33.710 -49 D H 7.490 -49 D HA 4.500 -49 D HB2 2.550 -49 D HB3 2.630 -49 D CA 53.620 -49 D CB 39.580 -49 D N 119.940 -50 Q H 8.360 -50 Q HA 4.400 -50 Q HB2 1.650 -50 Q HB3 2.190 -50 Q HG2 2.210 -50 Q HG3 2.010 -50 Q CA 53.620 -50 Q CB 27.880 -50 Q CG 35.480 -50 Q N 119.200 -51 P HA 4.300 -51 P HB2 1.800 -51 P HB3 2.200 -51 P HG2 1.770 -51 P HG3 1.930 -51 P HD2 3.620 -51 P HD3 3.430 -51 P CA 62.390 -51 P CB 32.220 -51 P CD 50.520 -52 D H 7.850 -52 D HA 4.450 -52 D HB2 2.330 -52 D HB3 2.330 -52 D CA 54.790 -52 D N 118.600 -53 Y H 8.420 -53 Y HA 4.750 -53 Y HB2 3.050 -53 Y HB3 3.210 -53 Y CA 56.420 -53 Y N 121.740 -54 L H 8.530 -54 L HA 5.290 -54 L HB2 0.830 -54 L HB3 0.830 -54 L HG 1.050 -54 L HD1 0.050 -54 L HD2 -0.610 -54 L CA 54.370 -54 L CB 43.740 -54 L CG 28.290 -54 L N 122.350 -55 N H 9.050 -55 N HA 6.040 -55 N HB2 3.080 -55 N HB3 2.300 -55 N CA 52.860 -55 N CB 44.830 -55 N N 122.590 -56 A H 9.100 -56 A HA 4.850 -56 A HB 1.370 -56 A CA 51.390 -56 A CB 23.160 -56 A N 121.980 -57 A H 9.380 -57 A HA 5.560 -57 A HB 1.240 -57 A CA 50.880 -57 A N 122.940 -58 V H 9.070 -58 V HA 4.820 -58 V HB 1.860 -58 V HG1 0.870 -58 V HG2 0.870 -58 V CA 59.670 -58 V N 117.130 -59 A H 8.500 -59 A HA 4.730 -59 A HB 1.130 -59 A CA 49.900 -59 A N 128.950 -60 L H 9.230 -60 L HA 4.620 -60 L HB2 1.720 -60 L HB3 1.720 -60 L HG 1.170 -60 L HD1 0.620 -60 L HD2 0.540 -60 L CA 53.010 -60 L CB 47.110 -60 L CG 26.540 -60 L N 127.720 -61 E H 8.670 -61 E HA 4.640 -61 E HB2 1.640 -61 E HB3 1.210 -61 E HG2 1.830 -61 E HG3 2.100 -61 E CA 54.750 -61 E CB 29.600 -61 E CG 35.860 -61 E N 129.130 -62 T H 9.100 -62 T HA 5.410 -62 T HB 3.710 -62 T HG1 0.980 -62 T CA 60.450 -62 T CB 70.700 -62 T CG2 18.060 -62 T N 121.040 -63 S H 8.100 -63 S HA 4.890 -63 S HB2 3.990 -63 S HB3 3.940 -63 S CA 57.590 -63 S CB 63.720 -63 S N 122.060 -64 L H 8.420 -64 L HA 4.120 -64 L HB2 1.650 -64 L HB3 1.300 -64 L HG 1.410 -64 L HD1 0.590 -64 L HD2 0.650 -64 L CA 54.590 -64 L CB 42.620 -64 L N 123.730 -65 A H 8.270 -65 A HA 4.500 -65 A HB 1.340 -65 A CA 50.220 -65 A N 122.410 -66 P HA 4.320 -66 P HB2 2.500 -66 P HB3 1.810 -66 P HG2 1.310 -66 P HG3 1.900 -66 P HD2 3.110 -66 P HD3 3.230 -66 P CA 65.920 -66 P CB 30.420 -67 E H 8.630 -67 E HA 3.540 -67 E HB2 1.750 -67 E HB3 1.750 -67 E HG2 2.040 -67 E HG3 1.890 -67 E CA 59.540 -67 E N 113.290 -68 E H 6.740 -68 E HA 4.180 -68 E HB2 2.070 -68 E HB3 2.200 -68 E HG2 2.290 -68 E HG3 2.290 -68 E CA 57.710 -68 E N 117.840 -69 L H 8.050 -69 L N 120.790 -70 L H 7.640 -70 L N 119.480 -71 N H 7.580 -71 N HA 4.180 -71 N HB2 2.960 -71 N HB3 2.500 -71 N CA 55.760 -71 N CB 36.750 -71 N N 116.680 -72 H H 7.640 -72 H HA 4.280 -72 H HB2 3.320 -72 H HB3 2.850 -72 H CA 61.060 -72 H N 118.800 -73 T H 9.230 -73 T HA 3.820 -73 T HB 4.150 -73 T HG1 0.960 -73 T CA 66.900 -73 T N 113.980 -74 Q H 8.720 -74 Q HA 4.150 -74 Q HB2 2.120 -74 Q HB3 2.160 -74 Q HG2 2.360 -74 Q HG3 2.320 -74 Q N 121.830 -75 R H 7.510 -75 R HA 4.040 -75 R HB2 2.150 -75 R HB3 1.780 -75 R HG2 1.430 -75 R HG3 1.570 -75 R HD2 3.070 -75 R HD3 3.220 -75 R CA 59.250 -75 R N 121.360 -76 I H 8.000 -76 I HA 3.680 -76 I HB 1.780 -76 I HG12 0.770 -76 I HG13 0.770 -76 I HG2 0.640 -76 I HD1 0.870 -76 I CA 65.540 -76 I N 121.570 -77 E H 8.220 -77 E HA 3.550 -77 E HB2 1.760 -77 E HB3 1.760 -77 E HG2 2.740 -77 E HG3 1.970 -77 E CA 60.420 -77 E CG 37.020 -77 E N 118.810 -78 L H 7.340 -78 L HA 3.940 -78 L HB2 1.770 -78 L HB3 1.380 -78 L HG 1.630 -78 L HD1 0.720 -78 L HD2 0.660 -78 L CB 41.790 -78 L CG 26.620 -78 L CD1 22.700 -78 L CD2 24.500 -78 L N 115.510 -79 Q H 8.470 -79 Q N 117.340 -81 G H 7.900 -81 G HA2 4.090 -81 G HA3 4.090 -81 G CA 47.000 -81 G N 105.950 -83 V H 8.490 -83 V N 121.380 -84 R H 8.590 -84 R N 127.770 -85 K H 8.210 -85 K N 126.140 -86 A H 8.670 -86 A N 128.010 -87 E H 8.410 -87 E HA 3.960 -87 E HB2 1.900 -87 E HB3 1.980 -87 E HG2 2.080 -87 E HG3 2.140 -87 E CA 56.640 -87 E N 116.000 -88 R H 7.760 -88 R N 119.780 -89 W HA 4.770 -89 W HB2 3.060 -89 W HB3 3.220 -89 W CA 57.030 -89 W CB 29.600 -90 G H 7.360 -90 G HA2 4.070 -90 G HA3 3.680 -90 G CA 44.380 -90 G N 104.870 -91 P HA 4.410 -91 P HB2 2.170 -91 P HB3 1.760 -91 P HG2 1.860 -91 P HG3 1.860 -91 P HD2 3.530 -91 P HD3 3.530 -91 P CA 62.300 -91 P CB 32.470 -91 P CD 49.250 -92 R H 8.560 -92 R HA 4.460 -92 R HB2 1.550 -92 R HB3 1.450 -92 R HD2 3.060 -92 R CA 56.120 -92 R N 120.410 -93 T H 8.820 -93 T HA 4.750 -93 T HB 4.420 -93 T HG1 1.050 -93 T CA 61.420 -93 T N 116.300 -94 L H 6.870 -94 L HA 4.980 -94 L HB2 1.320 -94 L HB3 1.290 -94 L HG 0.680 -94 L HD1 0.630 -94 L CA 53.620 -94 L N 121.810 -95 D H 9.130 -95 D HA 5.060 -95 D HB2 2.490 -95 D HB3 2.490 -95 D CA 52.490 -95 D N 126.800 -96 L H 10.410 -96 L HA 5.370 -96 L HB2 1.510 -96 L HB3 1.510 -96 L HG 0.870 -96 L HD1 0.830 -96 L HD2 0.940 -96 L N 130.850 -97 D H 8.790 -97 D HA 5.380 -97 D HB2 2.400 -97 D HB3 2.150 -97 D CA 52.270 -97 D N 127.000 -98 I H 10.700 -98 I HA 4.080 -98 I HB 2.000 -98 I HG12 1.760 -98 I HG2 0.850 -98 I HD1 0.710 -98 I CA 63.020 -98 I N 128.490 -99 M H 9.430 -99 M HA 4.420 -99 M HB2 2.560 -99 M HB3 2.590 -99 M HG2 2.150 -99 M HG3 2.220 -99 M CA 60.020 -99 M N 128.600 -100 L H 7.390 -100 L HA 4.720 -100 L HB2 1.900 -100 L HB3 1.700 -100 L HG 1.510 -100 L HD1 0.940 -100 L HD2 0.580 -100 L CA 53.930 -100 L N 111.840 -101 F H 9.620 -101 F HA 4.440 -101 F HB2 3.220 -101 F HB3 2.210 -101 F CA 57.500 -101 F CB 41.190 -101 F N 126.890 -102 G H 8.290 -102 G HA2 3.770 -102 G HA3 3.770 -102 G CA 47.330 -102 G N 113.960 -103 N H 9.130 -103 N HA 5.060 -103 N HB2 2.890 -103 N HB3 2.570 -103 N CA 51.670 -103 N CB 38.980 -103 N N 128.160 -104 E H 8.220 -104 E HA 4.140 -104 E HB2 2.050 -104 E HB3 2.050 -104 E HG2 2.500 -104 E HG3 2.410 -104 E CA 57.420 -104 E CB 30.500 -104 E N 117.760 -105 V H 8.050 -105 V HA 4.590 -105 V HB 1.900 -105 V HG1 0.920 -105 V HG2 0.920 -105 V CA 61.640 -105 V CB 32.810 -105 V N 120.110 -106 I H 9.280 -106 I HA 4.210 -106 I HB 1.300 -106 I HG12 0.970 -106 I HG13 0.970 -106 I HG2 0.820 -106 I HD1 0.540 -106 I CA 60.490 -106 I CG1 17.530 -106 I CG2 13.740 -106 I N 129.780 -107 N H 9.090 -107 N HA 5.380 -107 N HB2 2.630 -107 N HB3 2.570 -107 N CA 52.950 -107 N CB 41.810 -107 N N 127.780 -108 T H 8.730 -108 T HA 4.750 -108 T HB 4.530 -108 T HG1 1.110 -108 T CA 59.250 -108 T CB 72.510 -108 T N 114.620 -109 E H 8.730 -109 E HA 3.910 -109 E HB2 1.910 -109 E HB3 1.910 -109 E HG2 2.180 -109 E HG3 1.850 -109 E CA 59.020 -109 E CB 29.020 -109 E CG 36.830 -109 E N 119.350 -110 R H 7.880 -110 R HA 4.130 -110 R HB2 1.290 -110 R HB3 1.500 -110 R HG2 1.650 -110 R HD2 3.130 -110 R CA 56.680 -110 R N 112.520 -111 L H 7.460 -111 L HA 3.880 -111 L HB2 1.310 -111 L HB3 0.700 -111 L HG 0.960 -111 L HD1 0.300 -111 L HD2 0.260 -111 L CA 53.290 -111 L N 120.360 -112 T HA 5.160 -112 T HB 4.270 -112 T HG1 1.340 -113 V H 9.230 -113 V HA 4.210 -113 V HG2 0.760 -113 V CA 59.170 -113 V CB 37.180 -113 V N 127.980 -114 P HA 5.300 -114 P HB3 1.980 -114 P HG2 2.370 -114 P HD3 4.060 -114 P CA 62.300 -114 P CB 34.320 -114 P CG 26.030 -115 H H 8.610 -115 H HA 4.470 -115 H HB2 3.690 -115 H HB3 2.820 -115 H CA 59.020 -115 H CB 31.150 -115 H N 125.690 -116 Y HA 4.390 -116 Y HB2 3.190 -116 Y HB3 3.110 -116 Y CA 60.020 -117 D H 8.380 -117 D N 123.810 -118 M H 7.440 -118 M HA 3.730 -118 M HB2 2.810 -118 M HB3 1.870 -118 M HG2 3.150 -118 M HG3 2.040 -118 M CA 59.760 -118 M N 119.720 -119 K H 7.970 -119 K HA 3.670 -119 K HB2 1.460 -119 K HB3 1.550 -119 K HG2 1.180 -119 K HG3 1.140 -119 K HD2 1.390 -119 K HD3 1.580 -119 K HE2 3.150 -119 K CA 58.880 -119 K CB 31.530 -119 K N 114.910 -120 N H 7.360 -120 N HA 4.910 -120 N HB2 2.440 -120 N HB3 2.890 -120 N CA 52.130 -120 N N 109.680 -121 R H 6.910 -121 R HA 4.160 -121 R HB2 1.310 -121 R HB3 1.290 -121 R HG2 0.930 -121 R HD2 2.730 -121 R CA 53.320 -121 R N 119.070 -122 G H 9.160 -122 G HA2 3.940 -122 G HA3 2.720 -122 G CA 47.440 -122 G N 118.380 -123 F H 6.870 -123 F HA 4.240 -123 F HB2 2.790 -123 F HB3 3.080 -123 F CA 57.520 -123 F CB 37.150 -123 F N 109.980 -124 M H 6.370 -124 M HA 4.260 -124 M HB2 1.460 -124 M HB3 1.460 -124 M N 117.200 -125 L H 7.320 -125 L HA 3.700 -125 L HB2 0.820 -125 L HB3 0.980 -125 L HG 1.700 -125 L HD1 0.360 -125 L HD2 0.230 -125 L CA 57.290 -125 L CB 42.810 -125 L CG 21.600 -125 L CD1 26.350 -125 L N 115.040 -126 W H 8.580 -126 W HA 4.660 -126 W HB2 2.850 -126 W HB3 2.920 -126 W CA 61.920 -126 W N 116.570 -127 P HA 4.310 -127 P HB2 2.510 -127 P HB3 1.810 -127 P HG2 1.910 -127 P HG3 1.310 -127 P HD2 3.140 -127 P HD3 3.080 -127 P CA 65.790 -127 P CB 30.500 -128 L H 6.430 -128 L HA 3.780 -128 L HB2 1.110 -128 L HB3 1.110 -128 L HG 1.110 -128 L HD1 0.480 -128 L HD2 0.240 -128 L CA 56.910 -128 L N 114.310 -129 F H 8.470 -129 F HA 3.780 -129 F HB2 3.060 -129 F HB3 2.800 -129 F CA 59.870 -129 F N 119.150 -130 E H 7.450 -130 E HA 3.780 -130 E HB2 2.200 -130 E HB3 2.400 -130 E HG2 2.180 -130 E HG3 2.450 -130 E CA 58.750 -130 E N 116.060 -131 I H 6.800 -131 I HA 4.390 -131 I HB 2.030 -131 I HG12 1.750 -131 I HG2 0.750 -131 I HD1 0.920 -131 I CA 61.170 -131 I CB 38.760 -131 I N 104.920 -132 A H 8.210 -132 A HA 4.660 -132 A HB 0.900 -132 A CA 50.520 -132 A CB 18.710 -132 A N 129.350 -133 P HA 4.020 -133 P HB2 1.510 -133 P HB3 1.430 -133 P HG2 1.700 -133 P HG3 1.700 -133 P HD2 3.300 -133 P HD3 3.000 -133 P CA 64.470 -133 P CB 31.210 -133 P CG 27.020 -134 E H 8.170 -134 E HA 4.430 -134 E HB2 2.200 -134 E HB3 1.660 -134 E HG2 2.200 -134 E HG3 2.010 -134 E CB 35.570 -134 E CG 27.520 -134 E N 114.490 -135 L HA 3.740 -135 L HB2 1.630 -135 L HB3 1.210 -135 L HG 1.110 -135 L HD1 0.010 -135 L HD2 0.300 -135 L CA 57.710 -135 L CB 42.120 -135 L CG 26.460 -135 L N 122.440 -136 V H 8.290 -136 V HA 4.410 -136 V HB 1.840 -136 V HG1 0.930 -136 V HG2 0.930 -136 V CA 60.900 -136 V CB 33.960 -136 V N 128.510 -137 F H 9.110 -137 F HA 4.200 -137 F HB2 3.250 -137 F HB3 3.150 -137 F CA 58.530 -137 F CB 38.100 -137 F N 126.040 -138 P HA 4.380 -138 P HB2 1.920 -138 P HB3 1.770 -138 P HG2 1.860 -138 P HG3 1.900 -138 P HD2 3.560 -138 P HD3 3.560 -138 P CA 65.540 -139 D H 7.420 -139 D HA 4.400 -139 D HB2 2.520 -139 D HB3 2.930 -139 D CA 53.330 -139 D CB 40.110 -139 D N 110.760 -140 G H 8.270 -140 G HA2 4.300 -140 G HA3 3.420 -140 G CA 44.610 -140 G N 107.580 -141 E H 7.880 -141 E HA 4.190 -141 E HB2 1.660 -141 E HB3 1.780 -141 E HG2 2.180 -141 E HG3 1.960 -141 E CA 57.040 -141 E CB 30.280 -141 E N 121.210 -142 M H 9.130 -142 M HA 4.700 -142 M HB2 2.160 -142 M HB3 1.970 -142 M HG2 2.710 -142 M HG3 2.550 -142 M CA 55.680 -142 M N 123.130 -143 L H 8.310 -143 L HA 4.080 -143 L HB2 1.200 -143 L HB3 1.200 -143 L HG 0.900 -143 L HD1 0.830 -143 L HD2 0.830 -143 L CA 58.550 -143 L CB 40.290 -143 L N 127.930 -144 R H 9.470 -144 R HA 3.420 -144 R HB2 2.010 -144 R HB3 1.700 -144 R HG2 1.520 -144 R HG3 1.520 -144 R HD2 3.290 -144 R HD3 3.170 -144 R CA 59.600 -144 R N 115.570 -145 Q H 6.640 -145 Q HA 4.150 -145 Q HB2 1.920 -145 Q HB3 2.150 -145 Q HG2 2.360 -145 Q CA 57.910 -145 Q N 115.790 -146 I H 7.770 -146 I HA 3.540 -146 I HB 1.700 -146 I HG12 0.870 -146 I HG13 0.650 -146 I HD1 0.370 -146 I CA 64.920 -146 I N 122.540 -147 L H 7.350 -147 L HA 3.590 -147 L HB2 0.600 -147 L HB3 0.990 -147 L HG 0.780 -147 L HD1 -0.580 -147 L HD2 -0.640 -147 L CA 57.410 -147 L CB 41.550 -147 L N 116.150 -148 H H 7.450 -148 H HA 4.380 -148 H HB2 3.770 -148 H HB3 3.210 -148 H CA 58.120 -148 H N 115.260 -149 T H 8.220 -149 T HA 3.940 -149 T HB 4.090 -149 T HG1 1.160 -149 T CA 64.620 -149 T N 111.950 -150 R H 7.740 -150 R HA 3.930 -150 R HB2 2.850 -150 R HB3 2.990 -150 R HG2 1.130 -150 R HG3 0.830 -150 R CA 55.500 -150 R N 119.150 -151 A H 7.460 -151 A HA 4.010 -151 A HB 1.080 -151 A CA 53.120 -151 A N 120.360 -152 F H 7.130 -152 F HA 4.550 -152 F HB2 3.300 -152 F HB3 2.600 -152 F CA 57.180 -152 F N 116.820 -153 D H 8.710 -153 D HA 4.480 -153 D HB2 2.500 -153 D HB3 2.630 -153 D CA 54.540 -153 D CB 42.640 -153 D N 125.100 -154 K H 8.260 -154 K HA 2.800 -154 K HB2 1.240 -154 K HB3 1.240 -154 K HG2 0.880 -154 K HG3 0.620 -154 K HD2 1.270 -154 K HD3 1.270 -154 K HE2 2.740 -154 K HE3 2.740 -154 K CA 56.520 -154 K CB 32.080 -154 K CG 24.620 -154 K CD 28.740 -154 K CE 41.820 -154 K N 122.060 -155 L H 7.210 -155 L HA 4.420 -155 L HB2 1.370 -155 L HB3 1.520 -155 L HG 0.820 -155 L HD1 0.740 -155 L HD2 0.740 -155 L CA 53.280 -155 L CG 22.820 -155 L CD1 25.420 -155 L CD2 25.420 -155 L N 122.740 -156 N H 8.940 -156 N HA 4.750 -156 N HB2 2.770 -156 N HB3 2.660 -156 N CA 52.500 -156 N CB 39.780 -156 N N 120.720 -157 K H 8.450 -157 K HA 4.350 -157 K HB2 1.460 -157 K HB3 1.090 -157 K HG2 1.880 -157 K HG3 2.310 -157 K CA 56.370 -157 K CB 28.660 -157 K CG 25.620 -157 K N 120.730 -158 W H 8.540 -158 W HA 3.770 -158 W HB2 3.030 -158 W HB3 2.710 -158 W CA 61.870 -158 W N 128.540 - -S2 -1 0.851485279183 T -2 0.863643906434 V -3 0.895662518229 A -4 0.906790805281 Y -5 0.912305461565 I -6 0.906843433862 A -7 0.90091786151 I -8 0.898363087183 G -9 0.897532718325 S -10 0.90158671624 N -11 0.896835891417 NONE -12 0.894716605599 A -13 0.901624809859 S -20 0.336716041764 A -37 0.786394561256 S -48 0.837542366146 Q -57 0.94607780659 A -84 0.868646449916 R -88 0.867892323073 R -96 0.976601649145 L -103 0.818645523723 N -108 0.875857198626 T -130 0.915825165526 E -143 0.864405689096 L - -pH -7.40 diff --git a/train_model/shifts/A033_bmr6357.tab b/train_model/shifts/A033_bmr6357.tab deleted file mode 100644 index 69f638b..0000000 --- a/train_model/shifts/A033_bmr6357.tab +++ /dev/null @@ -1,1181 +0,0 @@ -DATA SEQUENCE PETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -27 P CA 65.200 -27 P CB 32.060 -27 P C 179.430 -28 E N 121.700 -28 E H 11.070 -28 E CA 59.390 -28 E CB 28.340 -28 E C 179.620 -29 T N 118.880 -29 T H 7.800 -29 T CA 64.790 -29 T CB 67.360 -29 T C 176.120 -30 L N 120.170 -30 L H 7.040 -30 L CA 57.230 -30 L CB 40.530 -30 L C 179.080 -31 V N 119.750 -31 V H 7.510 -31 V CA 66.490 -31 V CB 30.940 -31 V C 178.480 -32 K N 119.420 -32 K H 7.300 -32 K CA 56.940 -32 K CB 30.000 -32 K C 178.450 -33 V N 122.900 -33 V H 8.320 -33 V CA 66.820 -33 V CB 30.730 -33 V C 176.840 -34 K N 118.540 -34 K H 7.700 -34 K CA 59.650 -34 K CB 31.590 -34 K C 179.380 -35 D N 120.460 -35 D H 8.330 -35 D CA 57.190 -35 D CB 41.610 -35 D C 178.190 -36 A N 122.180 -36 A H 8.530 -36 A CA 55.190 -36 A CB 18.000 -36 A C 179.640 -37 E N 117.660 -37 E H 7.960 -37 E CA 60.780 -37 E CB 28.930 -37 E C 180.530 -38 D N 119.930 -38 D H 7.930 -38 D CA 57.020 -38 D CB 40.590 -38 D C 179.220 -39 Q N 118.470 -39 Q H 8.870 -39 Q CA 58.310 -39 Q CB 28.270 -39 Q C 179.240 -40 L N 114.320 -40 L H 8.750 -40 L CA 54.640 -40 L C 179.040 -41 G N 112.960 -41 G H 8.100 -41 G CA 47.070 -41 G C 174.070 -42 A N 119.530 -42 A H 7.750 -42 A CA 50.630 -42 A CB 23.790 -42 A C 174.930 -43 R N 115.410 -43 R H 7.640 -43 R CA 55.580 -43 R CB 33.010 -43 R C 177.780 -44 V N 128.420 -44 V H 10.660 -44 V CA 61.100 -44 V C 172.750 -45 G N 111.230 -45 G H 8.890 -45 G CA 43.730 -45 G C 172.550 -46 Y N 124.050 -46 Y H 9.430 -46 Y CA 56.770 -46 Y CB 44.890 -46 Y C 174.100 -47 I N 125.420 -47 I H 8.050 -47 I CA 59.060 -47 I CB 41.640 -47 I C 171.530 -48 E N 123.440 -48 E H 7.820 -48 E CA 54.140 -48 E CB 34.320 -48 E C 175.070 -49 L N 126.800 -49 L H 9.710 -49 L CA 53.020 -49 L CB 46.870 -49 L C 175.690 -50 D N 126.620 -50 D H 9.060 -50 D CA 55.320 -50 D CB 42.840 -50 D C 176.850 -51 L N 128.850 -51 L H 8.240 -51 L CA 58.470 -51 L CB 42.900 -51 L C 177.630 -52 N N 116.560 -52 N H 8.700 -52 N CA 56.100 -52 N CB 38.460 -52 N C 177.040 -53 S N 112.830 -53 S H 8.570 -53 S CA 58.780 -53 S C 176.570 -54 G N 112.190 -54 G H 8.000 -54 G CA 45.390 -54 G C 172.420 -55 K N 119.360 -55 K H 7.690 -55 K CA 56.340 -55 K CB 33.390 -55 K C 176.180 -56 I N 124.860 -56 I H 8.680 -56 I CA 62.340 -56 I CB 37.420 -56 I C 176.190 -57 L N 130.350 -57 L H 8.940 -57 L CA 55.580 -57 L CB 41.900 -57 L C 177.120 -58 E N 115.870 -58 E H 7.550 -58 E CA 54.790 -58 E CB 33.910 -58 E C 174.700 -59 S N 115.510 -59 S H 9.010 -59 S CA 57.730 -59 S CB 66.910 -59 S C 172.060 -60 F N 122.350 -60 F H 9.550 -60 F CA 59.650 -61 R H 8.770 -61 R CA 57.610 -62 P CA 64.960 -62 P CB 32.380 -62 P C 177.580 -63 E N 116.430 -63 E H 8.490 -63 E CA 54.720 -63 E CB 28.870 -63 E C 175.120 -64 E N 117.240 -64 E H 6.860 -64 E CA 54.760 -64 E CB 31.990 -64 E C 174.920 -65 R N 117.170 -65 R H 8.310 -66 F H 8.720 -67 P CA 62.430 -67 P CB 32.100 -67 P C 176.230 -68 M N 119.120 -68 M H 7.770 -68 M CA 58.240 -69 M H 10.520 -70 S C 176.150 -71 T N 112.000 -71 T H 7.910 -71 T CA 65.620 -71 T CB 68.740 -71 T C 175.330 -72 F N 116.830 -72 F H 7.730 -72 F CA 59.180 -72 F CB 39.110 -72 F C 176.630 -73 K N 122.180 -73 K H 7.430 -73 K CA 59.750 -73 K CB 31.600 -73 K C 177.430 -74 V N 115.530 -74 V H 6.610 -74 V CA 66.080 -74 V CB 32.410 -74 V C 176.040 -75 L N 117.700 -75 L H 6.650 -75 L CA 57.120 -75 L CB 40.370 -75 L C 178.100 -76 L N 116.720 -76 L H 8.020 -76 L CA 57.220 -76 L CB 42.230 -76 L C 177.270 -77 C N 113.750 -77 C H 7.460 -77 C CA 63.560 -77 C C 175.690 -78 G N 110.940 -78 G H 8.370 -78 G CA 47.650 -78 G C 173.170 -79 A N 124.580 -79 A H 7.810 -79 A CA 54.850 -79 A CB 16.420 -79 A C 181.050 -80 V N 119.360 -80 V H 8.000 -80 V CA 66.460 -80 V CB 31.810 -80 V C 178.050 -81 L N 119.360 -81 L H 8.490 -81 L CA 57.680 -81 L CB 40.350 -81 L C 178.290 -82 S N 115.670 -82 S H 8.170 -82 S CA 61.570 -82 S CB 62.400 -82 S C 178.050 -83 R N 121.900 -83 R H 7.500 -83 R CA 59.130 -83 R CB 30.030 -83 R C 179.450 -84 V N 124.300 -84 V H 8.300 -84 V CA 64.800 -84 V CB 30.720 -84 V C 180.900 -85 D N 123.370 -85 D H 9.090 -85 D CA 57.050 -85 D CB 40.600 -85 D C 177.820 -86 A N 118.520 -86 A H 7.510 -86 A CA 52.130 -86 A C 177.960 -87 G N 107.580 -87 G H 8.210 -87 G CA 45.500 -87 G C 175.000 -88 Q N 117.210 -88 Q H 8.400 -88 Q CA 55.440 -88 Q CB 29.880 -88 Q C 173.570 -89 E N 118.020 -89 E H 7.360 -89 E CA 52.710 -89 E CB 33.550 -89 E C 172.760 -90 Q N 125.120 -90 Q H 10.070 -90 Q CA 54.660 -90 Q CB 31.160 -90 Q C 176.100 -91 L N 123.020 -91 L H 9.070 -91 L CA 57.480 -91 L C 177.410 -92 G N 102.000 -92 G H 8.400 -92 G CA 44.240 -92 G C 173.930 -93 R N 122.460 -93 R H 7.350 -93 R CA 57.800 -93 R CB 31.590 -93 R C 174.800 -94 R N 127.250 -94 R H 8.550 -94 R CA 56.340 -94 R CB 31.340 -94 R C 174.590 -95 I N 130.280 -95 I H 9.120 -95 I CA 60.140 -95 I CB 38.790 -95 I C 174.590 -96 H N 124.610 -96 H H 8.480 -96 H CA 55.190 -96 H CB 30.670 -96 H C 174.200 -97 Y N 120.930 -97 Y H 8.510 -97 Y CA 55.790 -97 Y CB 38.400 -97 Y C 173.110 -98 S N 114.610 -98 S H 9.450 -98 S CA 56.780 -98 S CB 67.070 -98 S C 175.730 -99 Q N 121.900 -99 Q H 9.090 -99 Q CA 58.850 -99 Q CB 27.920 -99 Q C 178.060 -100 N N 115.140 -100 N H 8.210 -100 N CA 54.830 -100 N CB 37.870 -100 N C 175.660 -101 D N 116.570 -101 D H 7.890 -101 D CA 55.510 -101 D CB 42.310 -101 D C 175.570 -102 L N 116.650 -102 L H 7.120 -102 L CA 55.110 -102 L CB 41.570 -102 L C 178.090 -103 V N 117.170 -103 V H 7.750 -103 V CA 58.650 -103 V CB 34.180 -103 V C 176.660 -104 E N 123.250 -104 E H 8.570 -104 E CA 57.690 -104 E CB 29.870 -104 E C 174.990 -105 Y N 121.120 -105 Y H 8.700 -105 Y CA 60.220 -106 S H 8.370 -106 S CA 55.480 -107 P CA 63.890 -107 P CB 31.630 -107 P C 177.830 -108 V N 118.290 -108 V H 8.670 -108 V CA 64.210 -108 V CB 33.030 -108 V C 179.160 -109 T N 113.540 -109 T H 9.640 -109 T CA 63.670 -109 T CB 69.070 -109 T C 182.020 -110 E N 119.880 -110 E H 8.190 -110 E CA 58.590 -110 E CB 28.220 -110 E C 176.500 -111 K N 116.240 -111 K H 7.440 -111 K CA 55.690 -111 K CB 32.300 -111 K C 177.320 -112 H N 116.220 -112 H H 7.140 -112 H CA 55.030 -112 H CB 28.370 -112 H C 174.590 -113 L N 120.210 -113 L H 7.860 -113 L CA 57.930 -113 L CB 41.730 -113 L C 179.200 -114 T N 109.330 -114 T H 8.320 -114 T CA 64.080 -114 T CB 68.540 -114 T C 175.680 -115 D N 117.130 -115 D H 8.820 -115 D CA 53.750 -115 D C 177.730 -116 G N 110.720 -116 G H 7.910 -116 G CA 44.780 -116 G C 171.690 -117 M N 113.360 -117 M H 8.300 -117 M CA 54.750 -117 M CB 40.090 -117 M C 175.190 -118 T N 112.140 -118 T H 8.930 -118 T CA 59.900 -118 T CB 70.750 -118 T C 175.920 -119 V N 121.980 -119 V H 8.120 -119 V CA 67.670 -119 V CB 31.370 -119 V C 178.030 -120 R N 118.290 -120 R H 9.080 -120 R CA 59.920 -120 R CB 30.950 -120 R C 177.620 -121 E N 118.470 -121 E H 7.630 -121 E CA 58.180 -121 E CB 29.740 -121 E C 180.640 -122 L N 122.820 -122 L H 9.110 -122 L CA 57.800 -122 L CB 40.710 -122 L C 179.140 -123 C N 118.990 -123 C H 8.160 -123 C CA 62.020 -123 C CB 42.150 -123 C C 176.080 -124 S N 113.250 -124 S H 7.730 -124 S CA 61.120 -124 S CB 62.230 -124 S C 179.110 -125 A N 124.610 -125 A H 8.520 -125 A CA 55.360 -125 A CB 17.230 -125 A C 180.310 -126 A N 120.860 -126 A H 8.680 -126 A CA 54.950 -126 A C 178.530 -127 I N 113.600 -127 I H 8.230 -127 I CA 64.730 -127 I C 176.550 -128 T N 109.430 -128 T H 8.970 -128 T CA 64.930 -128 T CB 70.050 -128 T C 176.010 -129 M N 114.170 -129 M H 6.730 -129 M CA 52.830 -129 M CB 33.200 -129 M C 176.270 -130 S N 115.040 -130 S H 7.140 -130 S CA 58.880 -130 S CB 63.610 -130 S C 174.190 -131 D N 120.570 -131 D H 7.370 -131 D CA 55.870 -131 D CB 44.000 -131 D C 176.600 -132 N N 127.170 -132 N H 8.810 -132 N CA 56.020 -132 N CB 38.660 -132 N C 178.150 -133 T N 120.010 -133 T H 7.670 -133 T CA 67.820 -133 T CB 66.900 -133 T C 176.650 -134 A N 122.580 -134 A H 8.950 -134 A CA 55.040 -134 A CB 18.400 -134 A C 178.480 -135 A N 115.190 -135 A H 7.100 -135 A CA 54.530 -135 A CB 19.150 -135 A C 178.240 -136 N N 119.640 -136 N H 7.920 -136 N CA 55.980 -136 N CB 36.930 -136 N C 178.760 -137 L N 121.420 -137 L H 9.070 -137 L CA 57.940 -137 L CB 41.660 -137 L C 181.230 -138 L N 119.330 -138 L H 8.130 -138 L CA 57.220 -138 L CB 42.490 -138 L C 180.800 -139 L N 124.100 -139 L H 9.170 -139 L CA 57.660 -139 L CB 43.450 -139 L C 180.160 -140 T N 117.880 -140 T H 8.710 -140 T CA 67.670 -140 T CB 68.290 -140 T C 177.840 -141 T N 112.590 -141 T H 7.630 -141 T CA 65.030 -141 T CB 68.540 -141 T C 175.790 -142 I N 110.780 -142 I H 6.890 -142 I CA 60.750 -142 I C 175.490 -143 G N 106.370 -143 G H 7.480 -144 G H 8.200 -145 P CA 65.990 -145 P CB 31.670 -145 P C 177.920 -146 K N 116.000 -146 K H 8.680 -146 K CA 59.210 -146 K CB 31.620 -146 K C 179.880 -147 E N 118.520 -147 E H 7.340 -147 E CA 56.830 -147 E CB 29.050 -147 E C 180.420 -148 L N 123.290 -148 L H 7.650 -148 L CA 57.250 -148 L C 178.160 -149 T N 117.010 -149 T H 8.170 -149 T CA 67.530 -149 T C 175.130 -150 A N 123.160 -150 A H 7.900 -150 A CA 55.560 -150 A CB 17.740 -150 A C 179.540 -151 F N 120.410 -151 F H 7.790 -151 F CA 60.850 -151 F CB 37.940 -151 F C 177.770 -152 L N 121.540 -152 L H 8.050 -152 L CA 57.460 -152 L CB 39.620 -152 L C 179.110 -153 H N 120.710 -153 H H 8.900 -153 H CA 58.970 -153 H CB 28.610 -153 H C 179.860 -154 N N 118.170 -154 N H 8.390 -154 N CA 55.380 -154 N CB 37.880 -154 N C 176.540 -155 M N 115.480 -155 M H 7.500 -155 M CA 55.130 -155 M C 175.890 -156 G N 107.680 -156 G H 7.730 -156 G CA 44.950 -156 G C 172.760 -157 D N 121.610 -157 D H 8.010 -157 D CA 52.140 -157 D CB 39.540 -157 D C 174.790 -158 H N 121.170 -158 H H 8.340 -158 H CA 54.220 -158 H CB 29.110 -158 H C 175.060 -159 V N 121.240 -159 V H 8.800 -159 V CA 63.510 -159 V CB 34.530 -159 V C 176.080 -160 T N 125.620 -160 T H 9.370 -160 T CA 64.510 -160 T CB 66.610 -160 T C 172.840 -161 R N 119.750 -161 R H 8.460 -161 R CA 53.890 -161 R CB 32.270 -161 R C 171.700 -162 L N 121.080 -162 L H 7.730 -162 L CA 53.010 -162 L CB 45.670 -162 L C 174.330 -163 D N 126.730 -163 D H 10.010 -163 D CA 55.170 -163 D CB 45.420 -163 D C 175.700 -164 R N 125.030 -164 R H 9.230 -164 R CA 55.060 -164 R CB 34.240 -164 R C 170.610 -165 W N 114.430 -165 W H 7.710 -166 E H 9.530 -167 P CA 63.540 -167 P CB 33.910 -167 P C 177.850 -168 E N 128.200 -168 E H 8.670 -168 E CA 60.570 -168 E CB 29.130 -168 E C 176.700 -169 L N 112.950 -169 L H 7.670 -169 L CA 56.990 -169 L CB 40.350 -169 L C 176.920 -170 N N 119.800 -170 N H 7.550 -170 N CA 53.720 -170 N CB 40.500 -170 N C 174.830 -171 E N 120.660 -171 E H 7.460 -171 E CA 60.500 -171 E CB 30.600 -171 E C 175.790 -172 A N 118.190 -172 A H 9.510 -172 A CA 51.840 -173 I H 8.660 -173 I CA 59.930 -174 P CA 63.950 -174 P CB 31.230 -174 P C 177.570 -175 N N 115.890 -175 N H 8.910 -175 N CA 55.050 -175 N CB 37.180 -175 N C 173.300 -176 D N 120.750 -176 D H 7.600 -176 D CA 53.130 -176 D CB 41.750 -176 D C 177.380 -177 E N 126.390 -177 E H 8.990 -177 E CA 56.670 -177 E CB 29.520 -177 E C 177.670 -178 R N 122.270 -178 R H 8.100 -178 R CA 57.050 -178 R CB 30.460 -178 R C 177.220 -179 D N 115.530 -179 D H 8.780 -179 D CA 55.660 -179 D CB 42.090 -179 D C 177.980 -180 T N 104.760 -180 T H 7.280 -180 T CA 59.460 -180 T CB 74.780 -180 T C 173.160 -181 T N 111.650 -181 T H 8.220 -181 T CA 59.440 -182 M H 8.510 -182 M CA 52.990 -183 P CA 67.250 -183 P CB 32.240 -183 P C 176.930 -184 A N 114.690 -184 A H 8.670 -184 A CA 55.960 -184 A CB 18.200 -184 A C 179.120 -185 A N 121.050 -185 A H 6.860 -185 A CA 54.570 -185 A CB 18.660 -185 A C 178.030 -186 M N 116.020 -186 M H 8.330 -186 M CA 57.070 -186 M CB 30.990 -186 M C 177.930 -187 A N 117.780 -187 A H 8.280 -187 A CA 55.570 -187 A CB 19.020 -187 A C 178.480 -188 T N 112.240 -188 T H 7.710 -188 T CA 66.100 -188 T CB 68.560 -188 T C 177.440 -189 T N 124.550 -189 T H 9.060 -189 T CA 66.950 -189 T CB 67.570 -189 T C 175.800 -190 L N 121.270 -190 L H 8.850 -190 L CA 57.860 -190 L CB 41.320 -190 L C 178.280 -191 R N 118.290 -191 R H 8.130 -191 R CA 60.610 -191 R CB 28.620 -191 R C 178.780 -192 K N 120.870 -192 K H 8.090 -192 K CA 59.850 -192 K CB 32.510 -192 K C 178.670 -193 L N 117.340 -193 L H 8.050 -193 L CA 57.680 -193 L CB 42.550 -193 L C 177.510 -194 L N 111.370 -194 L H 8.040 -194 L CA 56.440 -194 L CB 42.800 -194 L C 178.350 -195 T N 105.290 -195 T H 7.970 -195 T CA 60.690 -195 T C 174.710 -196 G N 110.400 -196 G H 7.900 -196 G CA 44.730 -196 G C 174.080 -197 E N 116.640 -197 E H 8.390 -197 E CA 55.760 -197 E CB 29.300 -197 E C 176.480 -198 L N 122.620 -198 L H 7.470 -198 L CA 57.950 -198 L CB 42.450 -198 L C 177.460 -199 L N 118.140 -199 L H 8.700 -199 L CA 52.490 -199 L CB 44.010 -199 L C 177.640 -200 T N 112.480 -200 T H 8.960 -200 T CA 61.850 -200 T CB 71.280 -200 T C 175.430 -201 L N 122.930 -201 L H 8.700 -201 L CA 58.650 -201 L CB 41.330 -201 L C 179.140 -202 A N 118.610 -202 A H 8.450 -202 A CA 54.770 -202 A CB 17.850 -202 A C 181.550 -203 S N 118.480 -203 S H 7.750 -203 S CA 62.550 -203 S CB 64.470 -203 S C 175.130 -204 R N 123.620 -204 R H 9.070 -204 R CA 60.150 -204 R CB 30.790 -204 R C 178.590 -205 Q N 117.590 -205 Q H 8.230 -205 Q CA 57.380 -205 Q CB 28.080 -205 Q C 177.180 -206 Q N 118.060 -206 Q H 7.600 -206 Q CA 56.770 -206 Q CB 28.310 -206 Q C 177.930 -207 L N 121.080 -207 L H 7.990 -207 L CA 57.980 -207 L CB 41.390 -207 L C 178.330 -208 I N 118.110 -208 I H 7.810 -208 I CA 65.250 -208 I CB 37.930 -208 I C 177.330 -209 D N 122.350 -209 D H 8.690 -209 D CA 57.390 -209 D CB 39.630 -209 D C 181.480 -210 W N 120.370 -210 W H 8.030 -210 W CA 59.550 -210 W C 177.180 -211 M N 115.940 -211 M H 7.730 -211 M CA 59.170 -211 M C 180.320 -212 E N 124.690 -212 E H 9.650 -212 E CA 59.450 -212 E CB 29.570 -212 E C 178.190 -213 A N 119.570 -213 A H 7.330 -213 A CA 51.610 -213 A CB 18.750 -213 A C 175.560 -214 D N 115.730 -214 D H 6.980 -214 D CA 54.750 -214 D CB 38.910 -214 D C 177.480 -215 K N 127.280 -215 K H 9.490 -215 K CA 56.160 -215 K CB 34.810 -215 K C 179.640 -216 V N 110.330 -216 V H 7.220 -216 V CA 60.400 -216 V CB 31.300 -216 V C 175.110 -217 A N 125.440 -217 A H 8.930 -218 G H 8.940 -219 P CA 63.690 -219 P CB 32.290 -219 P C 175.220 -220 L N 113.970 -220 L H 6.800 -220 L CA 51.680 -220 L CB 39.570 -220 L C 176.440 -221 L N 123.400 -221 L H 6.900 -221 L CA 57.800 -221 L CB 41.950 -221 L C 178.590 -222 R N 115.950 -222 R H 8.940 -222 R CA 59.600 -222 R CB 29.720 -222 R C 177.510 -223 S N 113.350 -223 S H 7.010 -223 S CA 60.760 -223 S CB 63.010 -223 S C 174.090 -224 A N 122.810 -224 A H 7.270 -224 A CA 50.500 -225 L H 6.710 -225 L CA 52.910 -226 P CA 61.240 -226 P CB 31.740 -226 P C 175.850 -227 A N 122.730 -227 A H 8.240 -227 A CA 53.250 -227 A C 179.490 -228 G N 110.070 -228 G H 8.830 -228 G CA 45.110 -228 G C 175.410 -229 W N 120.540 -229 W H 7.620 -229 W CA 58.830 -229 W CB 28.530 -229 W C 175.430 -230 F N 122.890 -230 F H 9.380 -230 F CA 56.550 -230 F CB 41.990 -230 F C 174.860 -231 I N 123.310 -231 I H 7.520 -231 I CA 60.230 -231 I CB 39.940 -231 I C 169.540 -232 A N 128.010 -232 A H 8.450 -232 A CA 50.540 -232 A CB 21.270 -232 A C 174.970 -233 D N 123.900 -233 D H 8.240 -233 D CA 52.820 -234 K N 109.510 -234 K H 8.040 -234 K CA 55.430 -235 S N 115.480 -235 S H 8.240 -236 G H 8.600 -237 A CA 52.850 -237 A C 175.560 -238 G N 107.480 -238 G H 7.730 -238 G CA 45.210 -238 G C 172.790 -239 E N 117.060 -239 E H 7.860 -239 E CA 55.940 -239 E CB 29.760 -239 E C 176.090 -240 R N 118.100 -240 R H 9.470 -240 R CA 57.050 -240 R C 176.090 -241 G N 102.750 -241 G H 8.800 -241 G CA 46.300 -241 G C 177.390 -242 S N 119.340 -242 S H 7.540 -242 S CA 59.810 -242 S CB 64.120 -242 S C 175.010 -243 R N 126.220 -243 R H 9.050 -243 R CA 54.190 -243 R C 174.280 -244 G N 111.580 -244 G H 8.520 -244 G CA 46.390 -244 G C 170.380 -245 I N 116.810 -245 I H 9.180 -245 I CA 59.390 -245 I C 170.510 -246 I N 118.060 -246 I H 8.100 -246 I CA 58.230 -246 I CB 39.670 -246 I C 174.810 -247 A N 122.780 -247 A H 8.990 -247 A CA 51.280 -247 A CB 24.230 -247 A C 174.660 -248 A N 122.830 -248 A H 9.340 -248 A CA 50.300 -248 A CB 20.130 -248 A C 175.650 -249 L N 121.150 -249 L H 9.320 -250 G H 8.810 -251 P CA 60.510 -251 P CB 31.290 -251 P C 176.080 -252 D N 114.240 -252 D H 7.940 -252 D CA 54.740 -252 D C 177.210 -253 G N 100.090 -253 G H 7.720 -253 G CA 46.570 -254 K H 7.180 -254 K CA 52.200 -255 P CA 61.830 -255 P CB 31.260 -255 P C 176.140 -256 S N 112.480 -256 S H 8.540 -256 S CA 58.750 -256 S CB 65.430 -256 S C 174.590 -257 R N 122.920 -257 R H 8.840 -257 R CA 55.630 -257 R CB 35.780 -257 R C 174.570 -258 I N 122.620 -258 I H 9.240 -258 I CA 58.490 -258 I CB 40.510 -258 I C 174.620 -259 V N 126.260 -259 V H 9.200 -259 V CA 59.360 -259 V CB 35.830 -259 V C 173.610 -260 V N 125.360 -260 V H 8.240 -260 V CA 60.320 -260 V CB 35.460 -260 V C 173.850 -261 I N 123.050 -261 I H 8.340 -261 I CA 59.790 -261 I CB 41.500 -261 I C 174.390 -262 Y N 122.180 -262 Y H 8.740 -262 Y CA 56.910 -262 Y CB 45.100 -262 Y C 174.020 -263 T N 111.320 -263 T H 8.950 -263 T CA 59.350 -263 T CB 70.000 -263 T C 172.550 -264 T N 121.860 -264 T H 8.020 -264 T CA 63.270 -264 T C 171.700 -265 G N 113.960 -265 G H 8.680 -265 G CA 45.410 -265 G C 174.960 -266 S N 114.540 -266 S H 8.360 -266 S CA 58.800 -266 S CB 65.420 -266 S C 176.060 -267 Q N 123.320 -267 Q H 8.850 -267 Q CA 55.550 -267 Q CB 28.720 -267 Q C 176.020 -268 A N 123.280 -268 A H 8.710 -268 A CA 52.090 -268 A CB 20.260 -268 A C 178.790 -269 T N 112.750 -269 T H 8.650 -269 T CA 61.380 -269 T CB 70.680 -269 T C 176.050 -270 M N 122.370 -270 M H 9.140 -270 M CA 57.880 -270 M CB 30.670 -270 M C 177.880 -271 D N 116.500 -271 D H 8.450 -271 D CA 57.530 -271 D CB 40.330 -271 D C 178.760 -272 E N 120.200 -272 E H 7.640 -272 E CA 58.680 -272 E CB 29.770 -272 E C 179.390 -273 R N 118.700 -273 R H 8.120 -273 R CA 60.550 -273 R CB 30.860 -273 R C 177.570 -274 N N 116.870 -274 N H 8.780 -274 N CA 55.110 -274 N CB 36.940 -274 N C 176.640 -275 R N 118.640 -275 R H 8.030 -275 R CA 58.990 -275 R CB 29.830 -275 R C 178.920 -276 Q N 114.830 -276 Q H 7.800 -276 Q CA 58.060 -276 Q CB 27.260 -276 Q C 178.560 -277 I N 117.600 -277 I H 7.420 -277 I CA 65.500 -277 I CB 36.090 -277 I C 177.270 -278 A N 123.260 -278 A H 8.710 -278 A CA 55.850 -278 A CB 17.490 -278 A C 180.510 -279 E N 118.170 -279 E H 8.430 -279 E CA 59.440 -279 E CB 29.480 -279 E C 180.800 -280 I N 123.390 -280 I H 8.040 -280 I CA 66.280 -280 I C 178.040 -281 G N 105.990 -281 G H 8.360 -281 G CA 47.390 -281 G C 174.020 -282 A N 122.240 -282 A H 8.630 -282 A CA 55.000 -282 A CB 17.490 -282 A C 180.240 -283 S N 113.350 -283 S H 7.490 -283 S CA 61.490 -283 S CB 62.770 -283 S C 176.320 -284 L N 122.810 -284 L H 8.210 -284 L CA 57.820 -284 L CB 40.640 -284 L C 178.930 -285 I N 118.130 -285 I H 7.970 -285 I CA 63.440 -285 I CB 37.200 -285 I C 178.560 -286 K N 121.120 -286 K H 8.120 -286 K CA 58.770 -286 K CB 32.270 -286 K C 178.040 -287 H N 114.220 -287 H H 7.620 -287 H CA 54.710 -288 W H 7.250 - -S2 -37 0.947221739795 E -49 0.9214878491 L -63 0.772765074599 E -76 0.749095788242 L -94 0.682718397517 R -98 0.88928407311 S -113 0.847604860209 L -114 0.829254324894 T -121 0.911206696713 E -122 0.895848041814 L -129 0.915345457196 M -131 0.929128578082 D -171 0.898169806842 E -178 0.615869455274 R -187 0.854252187784 A -194 0.794054531927 L -199 0.868713531157 L -218 0.898359123572 G - -pH -100.00 diff --git a/train_model/shifts/A035_bmr6197.tab b/train_model/shifts/A035_bmr6197.tab deleted file mode 100644 index 1605981..0000000 --- a/train_model/shifts/A035_bmr6197.tab +++ /dev/null @@ -1,757 +0,0 @@ -DATA SEQUENCE GKDPKFEAAYDFPGSGSSSELPLKKGDIVFISRDEPSGWSLAKLLDGSKEGWVPTAYMTPYKDTRNTVPV - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -0 G C 174.800 -1 K CA 55.910 -1 K CB 32.920 -1 K CD 28.830 -1 K CE 41.820 -1 K CG 24.430 -1 K C 175.830 -1 K HA 4.350 -1 K HB2 1.750 -1 K HB3 1.830 -1 K HD2 1.670 -1 K HD3 1.670 -1 K HE2 2.990 -1 K HE3 2.990 -1 K H 8.260 -1 K HG2 1.410 -1 K HG3 1.410 -1 K N 123.050 -2 D CA 52.680 -2 D CB 40.910 -2 D HA 4.950 -2 D HB2 2.220 -2 D HB3 2.750 -2 D H 8.090 -2 D N 123.830 -3 P CA 62.830 -3 P CB 32.240 -3 P CD 50.540 -3 P CG 27.660 -3 P C 175.700 -3 P HA 4.640 -3 P HB2 2.190 -3 P HB3 2.380 -3 P HD2 4.180 -3 P HD3 3.920 -3 P HG2 2.240 -3 P HG3 2.420 -4 K CA 55.150 -4 K CB 35.230 -4 K CD 29.800 -4 K CE 41.990 -4 K CG 26.230 -4 K C 176.470 -4 K HA 5.260 -4 K HB2 1.770 -4 K HB3 1.380 -4 K HD2 1.470 -4 K HD3 1.380 -4 K HE2 2.670 -4 K HE3 2.850 -4 K HG2 1.610 -4 K HG3 0.820 -4 K H 8.230 -4 K N 119.000 -5 F CA 56.640 -5 F CB 44.520 -5 F C 172.270 -5 F HA 4.990 -5 F HB2 2.580 -5 F HB3 2.750 -5 F H 9.550 -5 F N 122.620 -5 F CD1 131.490 -5 F CE2 132.010 -5 F CZ 131.540 -5 F HD1 6.900 -5 F HE1 7.280 -5 F HZ 7.350 -6 E CA 52.660 -6 E CB 34.500 -6 E CG 36.170 -6 E C 176.060 -6 E HA 5.470 -6 E HB2 1.910 -6 E HB3 1.810 -6 E HG2 1.970 -6 E HG3 1.980 -6 E H 9.760 -6 E N 120.750 -7 A CA 52.100 -7 A CB 18.290 -7 A C 178.120 -7 A HA 4.910 -7 A HB 1.600 -7 A H 8.970 -7 A N 127.670 -8 A CA 53.040 -8 A CB 19.020 -8 A C 174.890 -8 A HA 4.160 -8 A HB 1.120 -8 A H 9.880 -8 A N 131.650 -9 Y CA 54.420 -9 Y CB 42.300 -9 Y C 173.620 -9 Y HA 4.520 -9 Y HB2 1.770 -9 Y HB3 1.770 -9 Y H 7.250 -9 Y N 112.980 -9 Y CD1 133.470 -9 Y CE2 117.430 -9 Y HD1 6.760 -9 Y HE1 6.740 -10 D CA 55.560 -10 D CB 41.910 -10 D C 175.590 -10 D HA 4.480 -10 D HB2 2.650 -10 D HB3 2.730 -10 D H 8.360 -10 D N 117.640 -11 F CA 53.640 -11 F CB 41.380 -11 F HA 5.640 -11 F HB2 3.120 -11 F HB3 3.280 -11 F HD1 7.750 -11 F HD2 7.750 -11 F H 9.120 -11 F N 120.520 -11 F CD1 132.840 -11 F CE2 131.760 -11 F CZ 129.850 -11 F HE1 7.650 -11 F HZ 7.660 -12 P CA 63.540 -12 P CB 32.170 -12 P CD 50.490 -12 P CG 26.790 -12 P C 177.850 -12 P HA 4.430 -12 P HB2 2.280 -12 P HB3 1.970 -12 P HD2 4.000 -12 P HD3 3.600 -12 P HG2 2.120 -12 P HG3 2.120 -13 G CA 45.060 -13 G HA2 3.660 -13 G HA3 3.380 -13 G H 6.300 -13 G N 103.780 -14 S CA 57.970 -14 S CB 65.260 -14 S C 175.700 -14 S HA 4.550 -14 S HB2 3.920 -14 S HB3 4.110 -14 S H 10.020 -14 S N 116.100 -15 G CA 45.440 -15 G C 174.440 -15 G HA2 4.330 -15 G HA3 3.690 -15 G H 8.840 -15 G N 113.570 -16 S CA 57.170 -16 S CB 63.630 -16 S C 175.060 -16 S HA 4.560 -16 S HB2 3.910 -16 S HB3 3.610 -16 S H 7.350 -16 S N 114.720 -17 S CA 59.040 -17 S CB 63.460 -17 S HA 4.690 -17 S HB2 4.030 -17 S HB3 3.990 -17 S H 8.110 -17 S N 115.130 -18 S CA 58.770 -18 S CB 63.780 -18 S C 174.520 -18 S HA 4.390 -18 S HB2 3.870 -18 S HB3 3.910 -19 E CA 55.440 -19 E CB 31.960 -19 E C 175.550 -19 E HA 5.110 -19 E HB2 2.250 -19 E HB3 2.320 -19 E HG2 2.460 -19 E HG3 2.490 -19 E H 7.270 -19 E N 121.360 -19 E CG 36.550 -20 L CA 51.260 -20 L CB 43.920 -20 L CD1 26.480 -20 L CD2 24.120 -20 L CG 26.670 -20 L HA 4.930 -20 L HB2 0.610 -20 L HB3 1.900 -20 L HD1 0.680 -20 L HD2 0.710 -20 L HG 1.460 -20 L H 8.300 -20 L N 125.840 -21 P CA 62.980 -21 P CB 32.080 -21 P CD 50.300 -21 P CG 28.090 -21 P C 177.000 -21 P HA 4.590 -21 P HB2 1.730 -21 P HB3 2.180 -21 P HD2 3.930 -21 P HD3 3.580 -21 P HG2 2.040 -21 P HG3 2.180 -22 L CA 53.220 -22 L CB 48.050 -22 L CD1 28.220 -22 L CD2 23.090 -22 L CG 25.540 -22 L C 177.050 -22 L HA 4.930 -22 L HB2 1.580 -22 L HB3 1.800 -22 L HD1 0.970 -22 L HD2 0.940 -22 L HG 2.300 -22 L H 8.860 -22 L N 120.420 -23 K CA 53.600 -23 K CB 33.720 -23 K CD 28.170 -23 K CE 42.340 -23 K CG 24.410 -23 K C 175.450 -23 K HA 4.770 -23 K HB2 1.740 -23 K HB3 1.750 -23 K HD2 1.720 -23 K HD3 1.710 -23 K HE2 3.040 -23 K HE3 3.040 -23 K HG2 1.460 -23 K HG3 1.470 -23 K H 9.140 -23 K N 125.120 -24 K CA 58.860 -24 K CB 32.400 -24 K CE 41.770 -24 K CG 24.490 -24 K C 177.630 -24 K HA 3.450 -24 K HB2 1.600 -24 K HB3 1.490 -24 K HD2 1.490 -24 K HD3 1.490 -24 K HE2 2.920 -24 K HE3 2.910 -24 K HG2 1.130 -24 K HG3 1.070 -24 K H 9.000 -24 K N 122.610 -24 K CD 26.490 -25 G CA 44.500 -25 G C 174.590 -25 G HA2 4.480 -25 G HA3 3.750 -25 G H 9.380 -25 G N 117.070 -26 D CA 55.910 -26 D CB 41.760 -26 D C 174.720 -26 D HA 4.530 -26 D HB2 2.470 -26 D HB3 2.900 -26 D H 8.650 -26 D N 123.940 -27 I CA 59.320 -27 I CB 38.820 -27 I CD1 13.360 -27 I CG1 27.460 -27 I CG2 18.560 -27 I C 175.210 -27 I HA 4.920 -27 I HB 1.460 -27 I HD1 0.440 -27 I HG12 1.530 -27 I HG13 0.680 -27 I HG2 0.410 -27 I H 7.960 -27 I N 121.410 -28 V CA 58.330 -28 V CB 36.020 -28 V CG1 22.800 -28 V CG2 19.170 -28 V C 175.220 -28 V HA 4.790 -28 V HB 2.240 -28 V HG1 0.790 -28 V HG2 0.610 -28 V H 8.950 -28 V N 117.220 -29 F CA 56.560 -29 F CB 41.660 -29 F C 177.160 -29 F HA 5.450 -29 F HB2 3.100 -29 F HB3 2.840 -29 F H 8.860 -29 F N 118.300 -29 F CD2 132.190 -29 F CE2 131.820 -29 F CZ 129.720 -29 F HD1 7.170 -29 F HE1 7.480 -29 F HZ 7.390 -30 I CA 59.590 -30 I CB 38.680 -30 I CD1 11.170 -30 I CG1 27.480 -30 I CG2 17.410 -30 I C 175.920 -30 I HA 4.910 -30 I HB 1.610 -30 I HD1 0.180 -30 I HG12 0.980 -30 I HG13 0.900 -30 I HG2 0.600 -30 I H 8.450 -30 I N 120.240 -31 S CA 58.960 -31 S CB 64.350 -31 S C 174.660 -31 S HA 4.570 -31 S HB2 3.740 -31 S HB3 3.720 -31 S H 8.670 -31 S N 121.310 -32 R CA 55.770 -32 R CB 32.940 -32 R CD 44.210 -32 R CG 26.690 -32 R C 172.720 -32 R HA 4.640 -32 R HB2 2.000 -32 R HB3 1.850 -32 R HD2 3.290 -32 R HD3 3.220 -32 R HG2 1.580 -32 R HG3 1.500 -32 R H 7.090 -32 R N 118.180 -33 D CA 53.480 -33 D CB 43.630 -33 D C 175.150 -33 D HA 5.280 -33 D HB2 2.760 -33 D HB3 2.530 -33 D H 8.640 -33 D N 122.310 -34 E CA 53.740 -34 E CB 31.290 -34 E CG 36.610 -34 E HA 5.130 -34 E HB2 2.350 -34 E HB3 2.180 -34 E HG2 2.460 -34 E HG3 2.350 -34 E H 9.080 -34 E N 121.030 -35 P CA 64.890 -35 P CB 31.640 -35 P CD 51.530 -35 P CG 27.370 -35 P C 175.980 -35 P HA 4.500 -35 P HB2 2.410 -35 P HB3 2.120 -35 P HD2 3.900 -35 P HD3 4.090 -35 P HG2 1.930 -35 P HG3 2.120 -36 S CA 58.240 -36 S CB 63.460 -36 S C 175.050 -36 S HA 4.370 -36 S HB2 3.840 -36 S HB3 3.780 -36 S H 7.530 -36 S N 112.720 -37 G CA 45.690 -37 G C 173.290 -37 G HA2 4.120 -37 G HA3 3.650 -37 G H 8.170 -37 G N 107.780 -38 W CA 56.370 -38 W CB 32.430 -38 W C 174.480 -38 W HA 5.190 -38 W HB2 3.450 -38 W HB3 2.620 -38 W HD1 6.910 -38 W HE1 10.010 -38 W H 7.170 -38 W HZ2 7.460 -38 W N 122.090 -38 W NE1 130.040 -38 W CD2 127.430 -38 W CE3 119.880 -38 W CH2 120.540 -38 W CZ2 114.620 -38 W CZ3 124.170 -38 W HE3 7.460 -38 W HH2 6.860 -38 W HZ3 7.320 -39 S CA 58.480 -39 S CB 66.060 -39 S C 171.210 -39 S HA 5.540 -39 S HB2 3.950 -39 S HB3 3.250 -39 S H 10.030 -39 S N 118.230 -40 L CA 54.280 -40 L CB 41.100 -40 L CD1 20.330 -40 L CD2 25.570 -40 L CG 26.650 -40 L C 173.180 -40 L HA 3.650 -40 L HB2 1.400 -40 L HB3 -0.370 -40 L HD1 -0.260 -40 L HD2 0.440 -40 L HG 0.880 -40 L H 8.560 -40 L N 128.320 -41 A CA 49.600 -41 A CB 23.980 -41 A C 175.170 -41 A HA 5.580 -41 A HB 1.290 -41 A H 8.910 -41 A N 132.260 -42 K CA 54.810 -42 K CB 37.110 -42 K CD 29.820 -42 K CE 41.660 -42 K CG 24.390 -42 K C 175.710 -42 K HA 5.090 -42 K HB2 1.880 -42 K HB3 1.790 -42 K HD2 1.650 -42 K HD3 1.650 -42 K HE2 2.860 -42 K HE3 2.850 -42 K HG2 1.460 -42 K HG3 1.820 -42 K H 8.870 -42 K N 118.870 -43 L CA 55.600 -43 L CB 42.440 -43 L CD1 26.130 -43 L CD2 22.300 -43 L CG 27.260 -43 L C 179.060 -43 L HA 4.460 -43 L HB2 1.900 -43 L HB3 1.770 -43 L HD1 1.030 -43 L HD2 0.960 -43 L HG 1.820 -43 L H 7.990 -43 L N 121.960 -44 L CA 57.550 -44 L CB 41.010 -44 L CD1 22.720 -44 L CD2 24.660 -44 L CG 26.780 -44 L C 178.380 -44 L HA 4.080 -44 L HB2 1.480 -44 L HB3 1.610 -44 L HD1 0.200 -44 L HD2 0.580 -44 L HG 1.630 -44 L H 8.420 -44 L N 120.900 -45 D CA 52.840 -45 D CB 39.650 -45 D C 177.870 -45 D HA 4.590 -45 D HB2 3.170 -45 D HB3 2.650 -45 D H 7.960 -45 D N 115.120 -46 G CA 45.700 -46 G C 175.820 -46 G HA2 4.210 -46 G HA3 3.700 -46 G H 8.610 -46 G N 109.600 -47 S CA 61.330 -47 S CB 63.560 -47 S C 174.390 -47 S HA 4.030 -47 S HB2 3.880 -47 S HB3 3.800 -47 S H 8.530 -47 S N 115.440 -48 K CA 55.750 -48 K CB 37.680 -48 K CD 29.460 -48 K CE 41.900 -48 K CG 26.760 -48 K C 173.270 -48 K HA 4.640 -48 K HB2 1.740 -48 K HB3 1.670 -48 K HD2 1.730 -48 K HD3 1.720 -48 K HE2 3.050 -48 K HE3 3.050 -48 K HG2 1.500 -48 K HG3 1.480 -48 K H 6.940 -48 K N 119.200 -49 E CA 53.780 -49 E CB 34.170 -49 E C 174.870 -49 E HA 5.520 -49 E HB2 1.920 -49 E HB3 1.930 -49 E HG2 2.020 -49 E HG3 2.020 -49 E H 8.330 -49 E N 121.620 -50 G CA 45.170 -50 G C 170.410 -50 G HA2 3.980 -50 G HA3 3.860 -50 G H 9.200 -50 G N 110.460 -51 W CA 57.560 -51 W CB 30.390 -51 W C 176.990 -51 W HA 5.450 -51 W HB2 3.350 -51 W HB3 2.830 -51 W HE1 10.200 -51 W H 9.020 -51 W N 121.760 -51 W NE1 129.920 -51 W CD1 128.220 -51 W CE3 120.410 -51 W CH2 123.620 -51 W CZ2 114.830 -51 W CZ3 121.310 -51 W HD1 7.410 -51 W HE3 7.540 -51 W HH2 7.050 -51 W HZ2 7.430 -51 W HZ3 6.850 -52 V CA 57.820 -52 V CB 34.450 -52 V CG1 19.570 -52 V CG2 22.790 -52 V HA 4.880 -52 V HB 1.810 -52 V HG1 0.690 -52 V HG2 1.270 -52 V H 9.700 -52 V N 115.120 -53 P CA 61.540 -53 P CD 48.880 -53 P CG 27.930 -53 P C 177.880 -53 P HA 3.620 -53 P HB2 1.020 -53 P HB3 1.020 -53 P HD2 1.980 -53 P HD3 1.800 -53 P HG2 0.440 -53 P HG3 0.240 -54 T CA 67.060 -54 T CB 69.130 -54 T CG2 21.460 -54 T HA 3.310 -54 T HB 3.420 -54 T HG2 1.010 -54 T H 8.520 -54 T N 127.780 -55 A CA 53.470 -55 A CB 20.770 -55 A HA 4.120 -55 A HB 1.330 -56 Y CA 57.180 -56 Y CB 36.900 -56 Y C 173.940 -56 Y HA 4.760 -56 Y HB2 3.160 -56 Y HB3 3.340 -56 Y CD1 133.480 -56 Y CE1 118.340 -56 Y HD1 6.780 -56 Y HE1 6.930 -57 M CA 52.650 -57 M CB 31.710 -57 M CE 16.870 -57 M C 176.230 -57 M HA 5.410 -57 M HB2 2.180 -57 M HB3 1.730 -57 M HE 1.710 -57 M HG2 2.580 -57 M HG3 2.580 -57 M H 7.610 -57 M N 117.250 -58 T CA 58.510 -58 T CB 71.330 -58 T CG2 20.500 -58 T HA 5.280 -58 T HB 4.160 -58 T HG2 1.270 -58 T H 9.360 -58 T N 118.910 -59 P CA 64.300 -59 P CB 31.760 -59 P CD 51.540 -59 P CG 28.320 -59 P C 175.920 -59 P HA 3.550 -59 P HB2 2.100 -59 P HB3 1.670 -59 P HD2 4.100 -59 P HD3 3.800 -59 P HG2 1.930 -59 P HG3 2.090 -60 Y CA 57.500 -60 Y CB 39.410 -60 Y C 174.420 -60 Y HA 4.510 -60 Y HB2 2.520 -60 Y HB3 2.500 -60 Y H 8.060 -60 Y N 125.730 -60 Y CD1 132.780 -60 Y CE1 118.350 -60 Y HD1 6.960 -60 Y HE1 6.780 -61 K CA 55.030 -61 K CB 33.250 -61 K CD 28.580 -61 K CE 41.820 -61 K CG 24.280 -61 K C 175.920 -61 K HA 4.120 -61 K HB2 1.490 -61 K HB3 1.590 -61 K HD2 1.570 -61 K HD3 1.570 -61 K HE2 2.880 -61 K HE3 2.880 -61 K HG2 1.160 -61 K HG3 1.220 -61 K H 7.990 -61 K N 129.590 -62 D CA 54.430 -62 D CB 41.240 -62 D HA 4.380 -62 D HB2 2.740 -62 D HB3 2.530 -62 D H 7.870 -62 D N 122.790 -63 T CA 61.710 -63 T CB 69.300 -63 T CG2 21.460 -63 T HA 4.270 -63 T HB 4.290 -63 T HG2 1.160 -64 R CA 56.710 -64 R CB 30.350 -64 R CD 43.650 -64 R HA 4.320 -64 R HB2 1.860 -64 R HB3 1.810 -64 R HD2 3.200 -64 R HD3 3.200 -64 R HG2 1.650 -64 R HG3 1.620 -65 N CA 53.270 -65 N CG 176.930 -65 N C 176.530 -65 N HA 4.770 -65 N HB2 2.860 -65 N HB3 2.760 -65 N ND2 112.930 -65 N HD21 7.660 -65 N HD22 6.910 -65 N CB 38.650 -66 T CA 61.720 -66 T CB 69.590 -66 T CG2 21.440 -66 T C 174.090 -66 T HA 4.340 -66 T HB 4.200 -66 T HG2 1.170 -66 T H 8.040 -66 T N 115.180 -67 V CA 59.740 -67 V CB 32.360 -67 V CG1 21.390 -67 V HA 4.440 -67 V HB 2.090 -67 V HG1 0.970 -67 V HG2 0.940 -67 V H 8.110 -67 V N 124.720 -68 P CA 63.420 -68 P CB 32.100 -68 P CD 51.090 -68 P CG 27.050 -68 P C 175.910 -68 P HA 4.450 -68 P HB2 1.950 -68 P HB3 2.280 -68 P HD2 3.690 -68 P HD3 3.880 -68 P HG2 1.980 -68 P HG3 2.050 -69 V CA 63.580 -69 V CB 33.000 -69 V CG1 20.230 -69 V CG2 20.190 -69 V HA 4.030 -69 V HB 2.080 -69 V HG1 0.940 -69 V HG2 0.920 -69 V H 7.720 -69 V N 124.860 - -S2 -8 0.834708557369 A -17 0.398369074197 S -18 0.344985039229 S -24 0.881529712189 K -44 0.808717898192 L - -pH -6.90 diff --git a/train_model/shifts/A036_bmr4047.tab b/train_model/shifts/A036_bmr4047.tab deleted file mode 100644 index 8d9392a..0000000 --- a/train_model/shifts/A036_bmr4047.tab +++ /dev/null @@ -1,1167 +0,0 @@ -DATA SEQUENCE MNKTELINAVAETSGLSKKDATKAVDAVFDSITEALRKGDKVQLIGFGNFEVRERAARKGRNPQTGEEMEIPASKVPAFKPGKALKDAVK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 M HA 5.070 -1 M HB2 2.140 -1 M HB3 2.140 -1 M HG2 2.360 -1 M HG3 2.250 -1 M HE 2.150 -1 M C 171.760 -1 M CA 54.850 -1 M CB 30.650 -1 M CG 34.050 -1 M CE 17.750 -2 N H 8.970 -2 N HA 5.940 -2 N HB2 3.690 -2 N HB3 3.210 -2 N HD21 7.570 -2 N HD22 7.010 -2 N C 175.660 -2 N CA 50.850 -2 N CB 39.250 -2 N CG 175.750 -2 N N 127.580 -2 N ND2 111.400 -3 K H 8.700 -3 K HA 3.950 -3 K HB2 2.240 -3 K HB3 2.110 -3 K HG2 1.700 -3 K HG3 1.700 -3 K C 177.460 -3 K CA 61.050 -3 K CB 33.150 -3 K CG 25.650 -3 K N 117.980 -4 T H 7.980 -4 T HA 3.990 -4 T HB 4.370 -4 T HG2 1.380 -4 T C 176.260 -4 T CA 66.950 -4 T CB 68.750 -4 T CG2 21.850 -4 T N 114.580 -5 E H 8.430 -5 E HA 4.190 -5 E HB2 2.180 -5 E HB3 2.180 -5 E HG2 2.670 -5 E HG3 2.490 -5 E C 179.660 -5 E CA 59.150 -5 E CB 30.150 -5 E CG 36.850 -5 E CD 183.050 -5 E N 120.580 -6 L H 8.720 -6 L HA 4.440 -6 L HB2 2.360 -6 L HB3 1.650 -6 L HG 1.070 -6 L HD1 1.160 -6 L HD2 1.160 -6 L C 177.860 -6 L CA 58.450 -6 L CB 41.050 -6 L CG 27.550 -6 L CD1 23.950 -6 L CD2 23.950 -6 L N 123.080 -7 I H 8.690 -7 I HA 3.440 -7 I HB 2.140 -7 I HG12 2.040 -7 I HG13 0.940 -7 I HG2 0.990 -7 I HD1 1.140 -7 I C 177.460 -7 I CA 66.650 -7 I CB 37.650 -7 I CG1 30.950 -7 I CG2 17.650 -7 I CD1 15.150 -7 I N 119.480 -8 N H 8.100 -8 N HA 4.470 -8 N HB2 3.000 -8 N HB3 3.000 -8 N HD21 7.690 -8 N HD22 6.890 -8 N C 177.560 -8 N CA 56.250 -8 N CB 37.650 -8 N CG 175.350 -8 N N 117.080 -8 N ND2 111.600 -9 A H 8.220 -9 A HA 4.380 -9 A HB 1.690 -9 A C 180.660 -9 A CA 55.150 -9 A CB 17.550 -9 A N 123.280 -10 V H 8.970 -10 V HA 3.510 -10 V HB 2.340 -10 V HG1 0.990 -10 V HG2 0.910 -10 V C 179.660 -10 V CA 66.150 -10 V CB 31.250 -10 V CG1 23.650 -10 V CG2 19.850 -10 V N 119.680 -11 A H 9.080 -11 A HA 3.920 -11 A HB 1.540 -11 A C 178.760 -11 A CA 56.150 -11 A CB 17.450 -11 A N 126.180 -12 E H 8.140 -12 E HA 4.130 -12 E HB2 2.300 -12 E HB3 2.230 -12 E HG2 2.500 -12 E HG3 2.450 -12 E C 179.160 -12 E CA 59.250 -12 E CB 29.650 -12 E CG 35.650 -12 E CD 184.050 -12 E N 115.680 -13 T H 8.230 -13 T HA 4.240 -13 T HB 4.210 -13 T HG2 1.410 -13 T C 175.760 -13 T CA 65.150 -13 T CB 69.550 -13 T CG2 21.850 -13 T N 111.380 -14 S H 8.330 -14 S HA 4.460 -14 S HB2 3.870 -14 S HB3 3.730 -14 S C 174.760 -14 S CA 59.950 -14 S CB 65.150 -14 S N 113.280 -15 G H 7.930 -15 G HA2 4.270 -15 G HA3 3.960 -15 G C 174.160 -15 G CA 45.750 -15 G N 110.380 -16 L H 7.750 -16 L HA 4.620 -16 L HB2 1.720 -16 L HB3 1.480 -16 L HG 1.700 -16 L HD1 0.920 -16 L HD2 0.760 -16 L C 176.460 -16 L CA 53.750 -16 L CB 44.350 -16 L CG 26.850 -16 L CD1 22.650 -16 L CD2 25.050 -16 L N 120.180 -17 S H 9.060 -17 S HA 4.490 -17 S HB2 4.480 -17 S HB3 4.250 -17 S C 174.760 -17 S CA 57.050 -17 S CB 64.350 -17 S N 114.180 -18 K H 8.970 -18 K HA 3.890 -18 K HB2 2.010 -18 K HB3 1.970 -18 K HG2 1.630 -18 K HG3 1.470 -18 K HD2 1.830 -18 K HD3 1.830 -18 K HE2 3.140 -18 K HE3 3.140 -18 K C 179.960 -18 K CA 60.750 -18 K CB 31.650 -18 K CG 25.750 -18 K CD 28.950 -18 K CE 41.850 -18 K N 120.880 -19 K H 8.560 -19 K HA 4.170 -19 K HB2 2.000 -19 K HB3 1.870 -19 K HG2 1.660 -19 K HG3 1.530 -19 K HD2 1.850 -19 K HD3 1.850 -19 K HE2 3.140 -19 K HE3 3.140 -19 K C 178.660 -19 K CA 59.850 -19 K CB 32.050 -19 K CG 24.450 -19 K CD 28.850 -19 K CE 42.050 -19 K N 120.280 -20 D H 7.850 -20 D HA 4.660 -20 D HB2 2.890 -20 D HB3 2.570 -20 D C 178.060 -20 D CA 57.350 -20 D CB 40.450 -20 D CG 177.750 -20 D N 120.980 -21 A H 9.270 -21 A HA 3.880 -21 A HB 1.450 -21 A C 178.560 -21 A CA 55.150 -21 A CB 18.550 -21 A N 121.480 -22 T H 8.260 -22 T HA 3.790 -22 T HB 4.560 -22 T HG2 1.340 -22 T C 178.560 -22 T CA 67.450 -22 T CB 68.950 -22 T CG2 20.350 -22 T N 114.280 -23 K H 7.430 -23 K HA 4.230 -23 K HB2 2.150 -23 K HB3 1.880 -23 K HG2 1.730 -23 K HG3 1.730 -23 K HD2 1.950 -23 K HD3 1.950 -23 K HE2 3.160 -23 K HE3 3.160 -23 K C 179.760 -23 K CA 59.050 -23 K CB 32.450 -23 K CG 24.750 -23 K CD 29.350 -23 K CE 42.150 -23 K N 117.580 -24 A H 8.380 -24 A HA 3.950 -24 A HB 1.280 -24 A C 178.060 -24 A CA 55.150 -24 A CB 18.050 -24 A N 119.680 -25 V H 8.480 -25 V HA 3.280 -25 V HB 2.190 -25 V HG1 1.070 -25 V HG2 1.010 -25 V C 178.060 -25 V CA 67.750 -25 V CB 31.150 -25 V CG1 24.250 -25 V CG2 21.350 -25 V N 116.780 -26 D H 8.250 -26 D HA 4.610 -26 D HB2 2.760 -26 D HB3 2.760 -26 D C 178.260 -26 D CA 57.350 -26 D CB 39.050 -26 D CG 178.250 -26 D N 117.080 -27 A H 8.000 -27 A HA 4.380 -27 A HB 1.650 -27 A C 180.660 -27 A CA 54.650 -27 A CB 18.850 -27 A N 118.480 -28 V H 8.450 -28 V HA 3.330 -28 V HB 2.000 -28 V HG1 1.000 -28 V HG2 0.160 -28 V C 176.560 -28 V CA 66.950 -28 V CB 30.950 -28 V CG1 24.750 -28 V CG2 21.150 -28 V N 121.780 -29 F H 7.130 -29 F HA 3.900 -29 F HB2 2.950 -29 F HB3 2.880 -29 F HD1 6.410 -29 F HD2 6.410 -29 F HE1 6.700 -29 F HE2 6.700 -29 F HZ 6.590 -29 F C 179.160 -29 F CA 62.250 -29 F CB 37.150 -29 F CD1 131.450 -29 F CD2 131.450 -29 F CE1 129.550 -29 F CE2 129.550 -29 F CZ 128.650 -29 F N 115.480 -30 D H 9.160 -30 D HA 4.670 -30 D HB2 2.910 -30 D HB3 2.820 -30 D C 178.960 -30 D CA 57.650 -30 D CB 39.950 -30 D CG 178.350 -30 D N 122.980 -31 S H 8.280 -31 S HA 4.340 -31 S HB2 4.120 -31 S HB3 3.670 -31 S C 176.760 -31 S CA 63.050 -31 S CB 62.850 -31 S N 115.780 -32 I H 7.970 -32 I HA 3.710 -32 I HB 1.830 -32 I HG12 0.840 -32 I HG13 0.840 -32 I HG2 0.660 -32 I HD1 0.570 -32 I C 176.560 -32 I CA 66.150 -32 I CB 38.250 -32 I CG1 29.150 -32 I CG2 16.050 -32 I CD1 13.150 -32 I N 121.480 -33 T H 8.140 -33 T HA 4.390 -33 T HB 3.990 -33 T HG2 1.370 -33 T C 175.160 -33 T CA 68.650 -33 T CB 66.950 -33 T CG2 21.950 -33 T N 115.580 -34 E H 8.250 -34 E HA 4.180 -34 E HB2 2.220 -34 E HB3 2.170 -34 E HG2 2.550 -34 E HG3 2.430 -34 E C 177.960 -34 E CA 58.650 -34 E CB 29.150 -34 E CG 35.150 -34 E CD 183.150 -34 E N 118.780 -35 A H 7.860 -35 A HA 4.240 -35 A HB 1.560 -35 A C 179.560 -35 A CA 55.250 -35 A CB 18.250 -35 A N 120.980 -36 L H 8.060 -36 L HA 4.380 -36 L HB2 2.000 -36 L HB3 1.390 -36 L HG 2.140 -36 L HD1 1.030 -36 L HD2 0.960 -36 L C 180.860 -36 L CA 57.550 -36 L CB 40.950 -36 L CG 26.750 -36 L CD1 22.150 -36 L CD2 25.950 -36 L N 116.180 -37 R H 8.820 -37 R HA 4.050 -37 R HB2 2.110 -37 R HB3 2.110 -37 R HG2 1.750 -37 R HG3 1.750 -37 R HD2 3.400 -37 R HD3 3.400 -37 R HE 7.800 -37 R C 177.860 -37 R CA 59.650 -37 R CB 30.450 -37 R CG 26.850 -37 R CD 43.650 -37 R CZ 159.850 -37 R N 121.580 -37 R NE 84.800 -37 R NH1 72.700 -37 R NH2 72.700 -38 K H 7.600 -38 K HA 4.480 -38 K HB2 2.140 -38 K HB3 2.140 -38 K HG2 1.580 -38 K HG3 1.580 -38 K HD2 1.830 -38 K HD3 1.830 -38 K HE2 3.150 -38 K HE3 3.150 -38 K C 176.860 -38 K CA 56.350 -38 K CB 32.350 -38 K CG 24.450 -38 K CD 28.950 -38 K CE 42.150 -38 K N 114.580 -39 G H 8.170 -39 G HA2 4.370 -39 G HA3 3.820 -39 G C 174.160 -39 G CA 45.350 -39 G N 107.680 -40 D H 8.310 -40 D HA 4.940 -40 D HB2 2.720 -40 D HB3 2.720 -40 D C 174.560 -40 D CA 52.650 -40 D CB 42.350 -40 D CG 180.550 -40 D N 120.780 -41 K H 8.280 -41 K HA 4.930 -41 K HB2 1.980 -41 K HB3 1.930 -41 K HG2 1.670 -41 K HG3 1.570 -41 K HD2 1.820 -41 K HD3 1.820 -41 K HE2 3.120 -41 K HE3 3.120 -41 K C 175.960 -41 K CA 54.950 -41 K CB 34.750 -41 K CG 24.850 -41 K CD 29.550 -41 K CE 42.150 -41 K N 117.680 -42 V H 9.080 -42 V HA 5.020 -42 V HB 2.480 -42 V HG1 1.150 -42 V HG2 1.060 -42 V C 174.760 -42 V CA 61.450 -42 V CB 33.050 -42 V CG1 21.350 -42 V CG2 20.550 -42 V N 122.280 -43 Q H 8.950 -43 Q HA 5.050 -43 Q HB2 2.140 -43 Q HB3 2.140 -43 Q HG2 2.360 -43 Q HG3 2.250 -43 Q HE21 7.490 -43 Q HE22 6.970 -43 Q C 174.260 -43 Q CA 54.750 -43 Q CB 30.750 -43 Q CG 34.050 -43 Q CD 180.250 -43 Q N 127.280 -43 Q NE2 112.600 -44 L H 8.300 -44 L HA 4.890 -44 L HB2 2.570 -44 L HB3 1.220 -44 L HG 1.660 -44 L HD1 0.700 -44 L HD2 0.610 -44 L C 175.860 -44 L CA 52.250 -44 L CB 41.750 -44 L CG 26.150 -44 L CD1 22.850 -44 L CD2 25.850 -44 L N 124.380 -45 I H 8.470 -45 I HA 4.110 -45 I HB 2.090 -45 I HG12 1.730 -45 I HG13 1.450 -45 I HG2 1.140 -45 I HD1 1.100 -45 I C 176.360 -45 I CA 62.950 -45 I CB 37.350 -45 I CG1 28.150 -45 I CG2 16.950 -45 I CD1 13.050 -45 I N 126.480 -46 G H 8.910 -46 G HA2 4.490 -46 G HA3 3.860 -46 G C 173.260 -46 G CA 45.750 -46 G N 115.880 -47 F H 8.230 -47 F HA 4.700 -47 F HB2 2.960 -47 F HB3 2.700 -47 F HD1 7.260 -47 F HD2 7.260 -47 F HE1 7.180 -47 F HE2 7.180 -47 F HZ 6.520 -47 F C 177.460 -47 F CA 60.950 -47 F CB 41.050 -47 F CD1 132.150 -47 F CD2 132.150 -47 F CE1 131.650 -47 F CE2 131.650 -47 F CZ 128.650 -47 F N 120.780 -48 G H 8.500 -48 G HA2 4.300 -48 G HA3 3.690 -48 G C 170.360 -48 G CA 45.450 -48 G N 105.880 -49 N H 7.830 -49 N HA 6.150 -49 N HB2 2.770 -49 N HB3 2.570 -49 N HD21 7.330 -49 N HD22 6.790 -49 N C 174.860 -49 N CA 50.550 -49 N CB 41.050 -49 N CG 175.550 -49 N N 113.680 -49 N ND2 111.200 -50 F H 9.790 -50 F HA 5.830 -50 F HB2 3.240 -50 F HB3 3.170 -50 F HD1 7.230 -50 F HD2 7.230 -50 F HE1 6.740 -50 F HE2 6.740 -50 F HZ 7.200 -50 F C 174.460 -50 F CA 56.550 -50 F CB 42.350 -50 F CD1 132.250 -50 F CD2 132.250 -50 F CE1 130.850 -50 F CE2 130.850 -50 F CZ 128.550 -50 F N 118.980 -51 E H 9.180 -51 E HA 5.000 -51 E HB2 2.240 -51 E HB3 2.110 -51 E HG2 2.020 -51 E HG3 2.020 -51 E C 173.460 -51 E CA 54.250 -51 E CB 33.650 -51 E CG 34.850 -51 E CD 182.550 -51 E N 118.280 -52 V H 9.120 -52 V HA 4.690 -52 V HB 2.170 -52 V HG1 1.170 -52 V HG2 0.990 -52 V C 175.660 -52 V CA 62.050 -52 V CB 32.550 -52 V CG1 22.750 -52 V CG2 22.150 -52 V N 119.480 -53 R H 9.110 -53 R HA 4.830 -53 R HB2 1.970 -53 R HB3 1.790 -53 R HG2 1.670 -53 R HG3 1.670 -53 R HD2 3.270 -53 R HD3 3.270 -53 R HE 7.410 -53 R C 174.760 -53 R CA 54.250 -53 R CB 32.350 -53 R CG 26.850 -53 R CD 43.150 -53 R CZ 159.750 -53 R N 126.780 -53 R NE 85.800 -53 R NH1 72.800 -53 R NH2 72.800 -54 E H 8.800 -54 E HA 4.920 -54 E HB2 2.140 -54 E HB3 2.030 -54 E HG2 2.310 -54 E HG3 2.220 -54 E C 175.760 -54 E CA 55.550 -54 E CB 31.150 -54 E CG 36.250 -54 E CD 182.650 -54 E N 123.080 -55 R H 9.020 -55 R HA 4.660 -55 R HB2 1.990 -55 R HB3 1.850 -55 R HG2 1.760 -55 R HG3 1.760 -55 R HD2 3.310 -55 R HD3 3.310 -55 R HE 7.180 -55 R C 175.060 -55 R CA 54.750 -55 R CB 31.450 -55 R CG 26.750 -55 R CD 43.650 -55 R CZ 159.550 -55 R N 126.080 -55 R NE 85.700 -55 R NH1 72.900 -55 R NH2 72.900 -56 A H 8.400 -56 A HA 4.430 -56 A HB 1.570 -56 A C 177.660 -56 A CA 51.850 -56 A CB 19.550 -56 A N 125.780 -57 A H 8.590 -57 A HA 4.500 -57 A HB 1.530 -57 A C 177.460 -57 A CA 52.550 -57 A CB 19.350 -57 A N 122.680 -58 R H 8.690 -58 R HA 4.840 -58 R HB2 1.980 -58 R HB3 1.890 -58 R HG2 1.740 -58 R HG3 1.610 -58 R HD2 3.320 -58 R HD3 3.320 -58 R HE 7.260 -58 R C 174.360 -58 R CA 54.750 -58 R CB 33.050 -58 R CG 26.350 -58 R CD 43.650 -58 R CZ 159.550 -58 R N 118.080 -58 R NE 86.700 -58 R NH1 72.700 -58 R NH2 72.700 -59 K H 8.510 -59 K HA 4.990 -59 K HB2 1.910 -59 K HB3 1.910 -59 K HG2 1.590 -59 K HG3 1.530 -59 K HD2 1.760 -59 K HD3 1.760 -59 K HE2 3.090 -59 K HE3 3.090 -59 K C 176.560 -59 K CA 55.550 -59 K CB 33.550 -59 K CG 24.650 -59 K CD 28.750 -59 K CE 42.050 -59 K N 120.280 -59 K NZ 33.700 -60 G H 8.720 -60 G HA2 4.540 -60 G HA3 3.850 -60 G C 172.560 -60 G CA 44.550 -60 G N 110.380 -61 R H 8.510 -61 R HA 4.890 -61 R HB2 1.740 -61 R HB3 1.650 -61 R HG2 1.580 -61 R HG3 1.480 -61 R HD2 3.250 -61 R HD3 3.250 -61 R HE 7.310 -61 R C 175.360 -61 R CA 54.650 -61 R CB 32.450 -61 R CG 27.050 -61 R CD 43.150 -61 R CZ 159.650 -61 R N 119.780 -61 R NE 85.600 -61 R NH1 72.600 -61 R NH2 72.600 -62 N H 9.090 -62 N HA 5.000 -62 N HB2 3.270 -62 N HB3 2.870 -62 N HD21 7.750 -62 N HD22 7.430 -62 N C 175.160 -62 N CA 51.150 -62 N CB 39.550 -62 N CG 177.050 -62 N N 124.880 -62 N ND2 116.200 -63 P HA 4.490 -63 P HB2 2.490 -63 P HB3 2.490 -63 P HG2 2.210 -63 P HG3 2.150 -63 P HD2 4.200 -63 P HD3 3.960 -63 P C 176.360 -63 P CA 64.350 -63 P CB 32.050 -63 P CG 27.050 -63 P CD 50.850 -63 P N 125.180 -64 Q H 8.410 -64 Q HA 4.500 -64 Q HB2 2.320 -64 Q HB3 2.320 -64 Q HG2 2.540 -64 Q HG3 2.540 -64 Q HE21 7.600 -64 Q HE22 6.920 -64 Q C 177.460 -64 Q CA 57.650 -64 Q CB 29.650 -64 Q CG 34.550 -64 Q N 115.280 -64 Q NE2 112.800 -65 T H 7.650 -65 T HA 4.600 -65 T HB 4.520 -65 T HG2 1.280 -65 T C 176.360 -65 T CA 61.250 -65 T CB 70.850 -65 T CG2 21.150 -65 T N 105.580 -66 G H 8.590 -66 G HA2 4.350 -66 G HA3 3.830 -66 G C 173.660 -66 G CA 45.550 -66 G N 110.180 -67 E H 7.870 -67 E HA 4.410 -67 E HB2 2.200 -67 E HB3 1.990 -67 E HG2 2.390 -67 E HG3 2.390 -67 E C 175.860 -67 E CA 56.050 -67 E CB 31.150 -67 E CG 36.150 -67 E CD 183.650 -67 E N 119.080 -68 E H 8.810 -68 E HA 4.650 -68 E HB2 2.110 -68 E HB3 2.110 -68 E HG2 2.460 -68 E HG3 2.330 -68 E C 175.660 -68 E CA 57.150 -68 E CB 30.450 -68 E CG 36.650 -68 E CD 182.950 -68 E N 121.880 -69 M H 8.590 -69 M HA 4.840 -69 M HB2 2.060 -69 M HB3 2.060 -69 M HG2 2.480 -69 M HG3 2.480 -69 M HE 2.180 -69 M C 173.960 -69 M CA 54.250 -69 M CB 35.550 -69 M CG 30.950 -69 M CE 17.050 -69 M N 121.380 -70 E H 8.660 -70 E HA 4.690 -70 E HB2 2.100 -70 E HB3 2.020 -70 E HG2 2.290 -70 E HG3 2.200 -70 E C 175.360 -70 E CA 55.950 -70 E CB 30.850 -70 E CG 35.750 -70 E CD 183.650 -70 E N 121.980 -71 I H 9.020 -71 I HA 4.650 -71 I HB 1.980 -71 I HG12 1.560 -71 I HG13 1.250 -71 I HG2 1.090 -71 I HD1 0.910 -71 I C 177.460 -71 I CA 58.150 -71 I CB 38.550 -71 I CG1 27.150 -71 I CG2 16.950 -71 I CD1 12.650 -71 I N 127.980 -72 P HA 4.610 -72 P HB2 2.490 -72 P HB3 2.490 -72 P HG2 2.120 -72 P HG3 2.120 -72 P HD2 4.040 -72 P HD3 3.850 -72 P C 177.660 -72 P CA 62.450 -72 P CB 32.650 -72 P CG 27.050 -72 P CD 51.150 -72 P N 128.280 -73 A H 8.600 -73 A HA 4.480 -73 A HB 1.570 -73 A C 177.560 -73 A CA 52.450 -73 A CB 19.250 -73 A N 122.680 -74 S H 8.560 -74 S HA 4.870 -74 S HB2 3.960 -74 S HB3 3.890 -74 S C 173.160 -74 S CA 57.250 -74 S CB 65.950 -74 S N 113.380 -75 K H 8.580 -75 K HA 5.140 -75 K HB2 1.890 -75 K HB3 1.620 -75 K HG2 1.600 -75 K HG3 1.390 -75 K HD2 1.830 -75 K HD3 1.830 -75 K HE2 3.130 -75 K HE3 3.130 -75 K C 175.860 -75 K CA 55.750 -75 K CB 34.550 -75 K CG 25.250 -75 K CD 29.250 -75 K CE 42.050 -75 K N 122.080 -76 V H 8.940 -76 V HA 5.020 -76 V HB 2.230 -76 V HG1 1.090 -76 V HG2 1.030 -76 V C 172.960 -76 V CA 57.950 -76 V CB 35.050 -76 V CG1 21.050 -76 V CG2 19.550 -76 V N 117.180 -77 P HA 5.200 -77 P HB2 2.290 -77 P HB3 1.990 -77 P HG2 2.100 -77 P HG3 2.000 -77 P HD2 4.120 -77 P HD3 3.810 -77 P C 174.960 -77 P CA 61.750 -77 P CB 31.750 -77 P CG 27.250 -77 P CD 50.050 -77 P N 129.080 -78 A H 9.480 -78 A HA 5.020 -78 A HB 1.510 -78 A C 174.760 -78 A CA 51.150 -78 A CB 22.950 -78 A N 123.680 -79 F H 8.640 -79 F HA 5.540 -79 F HB2 2.930 -79 F HB3 2.630 -79 F HD1 6.240 -79 F HD2 6.240 -79 F HE1 6.570 -79 F HE2 6.570 -79 F HZ 6.380 -79 F C 173.860 -79 F CA 54.450 -79 F CB 43.550 -79 F CD1 132.150 -79 F CD2 132.150 -79 F CE1 129.450 -79 F CE2 129.450 -79 F CZ 130.250 -79 F N 119.180 -80 K H 8.580 -80 K HA 4.770 -80 K HB2 1.680 -80 K HB3 1.550 -80 K HG2 1.400 -80 K HG3 1.270 -80 K HD2 1.710 -80 K HD3 1.710 -80 K HE2 3.020 -80 K HE3 3.020 -80 K C 172.860 -80 K CA 51.350 -80 K CB 33.850 -80 K CG 23.950 -80 K CD 28.950 -80 K CE 41.950 -80 K N 128.480 -80 K NZ 34.100 -81 P HA 3.870 -81 P HB2 1.920 -81 P HB3 1.920 -81 P HG2 2.110 -81 P HG3 2.110 -81 P HD2 3.920 -81 P HD3 3.580 -81 P C 175.660 -81 P CA 62.250 -81 P CB 32.950 -81 P CG 26.750 -81 P CD 50.850 -81 P N 128.980 -82 G H 8.340 -82 G HA2 4.320 -82 G HA3 3.550 -82 G C 173.760 -82 G CA 43.350 -82 G N 110.180 -83 K H 8.520 -83 K HA 3.890 -83 K HB2 2.030 -83 K HB3 1.940 -83 K HG2 1.580 -83 K HG3 1.540 -83 K HD2 1.860 -83 K HD3 1.750 -83 K HE2 3.170 -83 K HE3 3.170 -83 K C 177.660 -83 K CA 60.050 -83 K CB 32.550 -83 K CG 24.450 -83 K CD 28.850 -83 K CE 42.250 -83 K N 120.080 -84 A H 8.410 -84 A HA 4.310 -84 A HB 1.550 -84 A C 180.460 -84 A CA 54.950 -84 A CB 17.750 -84 A N 118.280 -85 L H 7.310 -85 L HA 4.330 -85 L HB2 1.860 -85 L HB3 1.730 -85 L HG 1.120 -85 L HD1 0.660 -85 L HD2 0.660 -85 L C 178.260 -85 L CA 57.350 -85 L CB 42.250 -85 L CG 24.050 -85 L CD1 25.750 -85 L CD2 25.750 -85 L N 118.580 -86 K H 8.120 -86 K HA 3.890 -86 K HB2 2.020 -86 K HB3 1.970 -86 K HG2 1.630 -86 K HG3 1.470 -86 K HD2 1.830 -86 K HD3 1.830 -86 K HE2 3.140 -86 K HE3 3.140 -86 K C 179.660 -86 K CA 60.650 -86 K CB 31.650 -86 K CG 25.750 -86 K CD 29.150 -86 K CE 41.850 -86 K N 115.680 -87 D H 8.600 -87 D HA 4.520 -87 D HB2 2.880 -87 D HB3 2.760 -87 D C 177.860 -87 D CA 56.550 -87 D CB 40.050 -87 D CG 178.950 -87 D N 116.980 -88 A H 7.770 -88 A HA 4.350 -88 A HB 1.650 -88 A C 178.660 -88 A CA 54.250 -88 A CB 18.850 -88 A N 119.980 -89 V H 7.160 -89 V HA 4.430 -89 V HB 2.470 -89 V HG1 0.970 -89 V HG2 0.950 -89 V C 180.160 -89 V CA 60.950 -89 V CB 31.750 -89 V CG1 19.350 -89 V CG2 21.650 -89 V N 106.780 -90 K H 7.130 -90 K HA 4.260 -90 K HB2 2.020 -90 K HB3 2.020 -90 K HG2 1.690 -90 K HG3 1.690 -90 K HD2 1.900 -90 K HD3 1.900 -90 K HE2 3.200 -90 K HE3 3.200 -90 K C 181.160 -90 K CA 58.650 -90 K CB 33.350 -90 K CG 24.450 -90 K CD 29.750 -90 K CE 42.350 -90 K N 124.280 - -S2 -1 0.834561910609 M -2 0.8375604965 N -3 0.844763573265 K -4 0.855766020371 T -5 0.868652400927 E -6 0.880592576603 L -7 0.889533959286 I -8 0.895825477536 N -9 0.898433757996 A -10 0.90012520199 V -11 0.889312223572 A -12 0.863057906164 E -13 0.788857536398 T -14 0.730429841964 S -15 0.689882481418 G -16 0.732723183884 L -17 0.789472296459 S -18 0.869765618396 K -19 0.882073992597 K -20 0.898871514697 D -21 0.900201280153 A -22 0.90887841707 T -23 0.904981680245 K -24 0.905345532519 A -25 0.907730240334 V -26 0.909769057886 D -27 0.913994505504 A -28 0.919217969512 V -29 0.924159750346 F -30 0.913309656281 D -31 0.89648983415 S -32 0.882305899393 I -33 0.874877855356 T -34 0.868325766716 E -35 0.861746385756 A -36 0.850479763529 L -37 0.815238082905 R -38 0.749191778748 K -39 0.718435120062 G -40 0.739286605546 D -41 0.809008193286 K -42 0.864433014632 V -43 0.868547153609 Q -44 0.84417974225 L -45 0.801185523146 I -46 0.786746461233 G -47 0.80342490552 F -48 0.849934482887 G -49 0.891894463271 N -50 0.90427302232 F -51 0.897087888395 E -52 0.86288973191 V -53 0.840126969946 R -54 0.789906942671 E -55 0.7368399888 R -56 0.706304173108 A -57 0.726663006287 A -58 0.779238972701 R -59 0.805668977664 K -60 0.802153746383 G -61 0.78022183763 R -62 0.759890283809 N -63 0.748656042446 P -64 0.741270532119 Q -65 0.709594587927 T -66 0.634042404746 G -67 0.624273231163 E -68 0.647117477798 E -69 0.747792777072 M -70 0.786126723566 E -71 0.817679375585 I -72 0.790948096576 P -73 0.776554113565 A -74 0.790025888517 S -75 0.833189489605 K -76 0.88254416883 V -77 0.901213720915 P -78 0.910757131214 A -79 0.906363499118 F -80 0.884558983037 K -81 0.861410930335 P -82 0.848061966719 G -83 0.845587005143 K -84 0.856665950896 A -85 0.867921903688 L -86 0.883295574854 K -87 0.886569983894 D -88 0.882977015201 A -89 0.87047203181 V -90 0.863623125033 K - -pH -4.60 diff --git a/train_model/shifts/A037_bmr4149.tab b/train_model/shifts/A037_bmr4149.tab deleted file mode 100644 index 6586ce2..0000000 --- a/train_model/shifts/A037_bmr4149.tab +++ /dev/null @@ -1,1256 +0,0 @@ -DATA SEQUENCE SKVVYVSHDGTRRELDVADGVSLMQAAVSNGIYDIVGDCGGSASCATCHVYVNEAFTDKVPAANEREIGMLECVTAELKPNSRLSCQIIMTPELDGIVVDVPDRQW - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 S HA 4.090 -1 S HB2 3.610 -1 S HB3 3.780 -1 S C 169.750 -1 S CA 58.120 -1 S CB 64.020 -2 K H 9.350 -2 K HA 4.940 -2 K HB2 1.740 -2 K HB3 1.520 -2 K HG2 1.360 -2 K HG3 1.230 -2 K HD2 1.490 -2 K HD3 1.590 -2 K HE2 2.850 -2 K HE3 2.850 -2 K C 174.650 -2 K CA 56.720 -2 K CB 33.520 -2 K CG 24.720 -2 K CD 28.720 -2 K CE 41.620 -2 K N 126.420 -3 V H 8.620 -3 V HA 4.480 -3 V HB 1.620 -3 V HG1 0.490 -3 V HG2 0.690 -3 V C 173.650 -3 V CA 60.020 -3 V CB 35.320 -3 V CG1 21.220 -3 V CG2 22.820 -3 V N 122.520 -4 V H 8.830 -4 V HA 4.680 -4 V HB 2.020 -4 V HG1 0.750 -4 V HG2 0.720 -4 V C 174.150 -4 V CA 60.920 -4 V CB 33.020 -4 V CG1 21.220 -4 V CG2 20.320 -4 V N 126.120 -5 Y H 8.910 -5 Y HA 4.980 -5 Y HB2 2.630 -5 Y HB3 2.810 -5 Y HD1 6.770 -5 Y HD2 6.770 -5 Y HE1 6.340 -5 Y HE2 6.340 -5 Y C 176.650 -5 Y CA 56.620 -5 Y CB 40.420 -5 Y CD1 132.820 -5 Y CD2 132.820 -5 Y CE1 117.720 -5 Y CE2 117.720 -5 Y N 125.320 -6 V H 9.470 -6 V HA 4.840 -6 V HB 2.310 -6 V HG1 0.940 -6 V HG2 0.770 -6 V C 176.550 -6 V CA 61.420 -6 V CB 32.220 -6 V CG1 21.220 -6 V CG2 22.020 -6 V N 126.920 -7 S H 8.870 -7 S HA 4.680 -7 S HB2 3.920 -7 S HB3 3.750 -7 S CA 58.420 -7 S CB 64.120 -7 S N 121.820 -8 H H 8.110 -8 H HA 4.470 -8 H HB2 3.150 -8 H HB3 3.290 -8 H HD1 9.030 -8 H HD2 7.100 -8 H HE1 7.830 -8 H C 175.550 -8 H CA 58.920 -8 H CB 29.720 -8 H CD2 120.320 -8 H CE1 138.320 -8 H N 121.520 -9 D H 7.440 -9 D HA 4.410 -9 D HB2 2.260 -9 D HB3 2.960 -9 D C 176.850 -9 D CA 52.920 -9 D CB 39.820 -9 D N 116.520 -10 G H 8.110 -10 G HA2 4.280 -10 G HA3 3.500 -10 G C 174.850 -10 G CA 44.920 -10 G N 108.020 -11 T H 7.990 -11 T HA 4.000 -11 T HB 4.120 -11 T HG2 1.180 -11 T C 173.250 -11 T CA 64.020 -11 T CB 69.120 -11 T CG2 21.620 -11 T N 117.820 -12 R H 8.710 -12 R HA 5.060 -12 R HB2 1.690 -12 R HB3 1.700 -12 R HG2 1.700 -12 R HG3 1.410 -12 R HD2 3.080 -12 R HD3 3.330 -12 R HE 7.420 -12 R C 175.850 -12 R CA 55.220 -12 R CB 33.020 -12 R CG 28.220 -12 R CD 43.620 -12 R N 125.120 -12 R NE 83.600 -13 R H 9.040 -13 R HA 4.640 -13 R HB2 1.700 -13 R HB3 1.700 -13 R HG2 1.410 -13 R HG3 1.480 -13 R HD2 2.960 -13 R HD3 3.080 -13 R HE 7.310 -13 R C 173.750 -13 R CA 54.820 -13 R CB 32.720 -13 R CG 27.720 -13 R CD 42.120 -13 R N 124.320 -13 R NE 83.900 -14 E H 8.690 -14 E HA 5.190 -14 E HB2 1.910 -14 E HB3 1.900 -14 E HG2 2.020 -14 E HG3 2.170 -14 E C 175.550 -14 E CA 54.920 -14 E CB 31.320 -14 E CG 36.920 -14 E N 124.020 -15 L H 9.440 -15 L HA 4.720 -15 L HB2 1.360 -15 L HB3 1.560 -15 L HG 1.500 -15 L HD1 0.680 -15 L HD2 0.770 -15 L C 174.950 -15 L CA 53.220 -15 L CB 45.720 -15 L CG 26.720 -15 L CD1 25.820 -15 L CD2 23.720 -15 L N 125.520 -16 D H 8.370 -16 D HA 4.960 -16 D HB2 2.620 -16 D HB3 2.360 -16 D C 175.350 -16 D CA 53.820 -16 D CB 42.220 -16 D N 120.820 -17 V H 9.110 -17 V HA 4.090 -17 V HB 1.810 -17 V HG1 0.860 -17 V HG2 0.770 -17 V C 174.650 -17 V CA 61.320 -17 V CB 34.620 -17 V CG1 21.920 -17 V CG2 22.520 -17 V N 125.420 -18 A H 8.480 -18 A HA 4.150 -18 A HB 1.310 -18 A C 175.850 -18 A CA 51.920 -18 A CB 19.020 -18 A N 130.820 -19 D H 7.880 -19 D HA 4.110 -19 D HB2 2.390 -19 D HB3 2.630 -19 D C 178.350 -19 D CA 55.420 -19 D CB 40.220 -19 D N 117.920 -20 G H 9.030 -20 G HA2 4.300 -20 G HA3 3.460 -20 G C 173.750 -20 G CA 45.220 -20 G N 109.420 -21 V H 7.480 -21 V HA 4.150 -21 V HB 2.140 -21 V HG1 1.080 -21 V HG2 0.860 -21 V C 175.550 -21 V CA 61.320 -21 V CB 32.820 -21 V CG1 21.220 -21 V CG2 21.720 -21 V N 121.820 -22 S H 8.760 -22 S HA 5.470 -22 S HB2 3.840 -22 S HB3 4.290 -22 S C 175.350 -22 S CA 57.120 -22 S CB 65.620 -22 S N 120.620 -23 L H 8.550 -23 L HA 4.100 -23 L HB2 1.980 -23 L HB3 1.620 -23 L HG 1.810 -23 L HD1 0.750 -23 L HD2 0.760 -23 L C 180.250 -23 L CA 58.020 -23 L CB 41.120 -23 L CG 28.620 -23 L CD1 24.820 -23 L CD2 23.620 -23 L N 118.620 -24 M H 7.080 -24 M HA 4.160 -24 M HB2 1.700 -24 M HB3 2.400 -24 M HG2 2.870 -24 M HG3 2.590 -24 M HE 1.910 -24 M C 176.450 -24 M CA 58.120 -24 M CB 30.920 -24 M CG 31.920 -24 M CE 17.620 -24 M N 118.920 -25 Q H 7.940 -25 Q HA 3.840 -25 Q HB2 2.200 -25 Q HB3 2.020 -25 Q HG2 2.220 -25 Q HG3 2.390 -25 Q HE21 7.510 -25 Q HE22 6.900 -25 Q C 179.450 -25 Q CA 58.720 -25 Q CB 28.020 -25 Q CG 34.020 -25 Q CD 180.120 -25 Q N 120.420 -25 Q NE2 113.500 -26 A H 8.110 -26 A HA 4.090 -26 A HB 1.450 -26 A C 179.450 -26 A CA 54.720 -26 A CB 19.120 -26 A N 120.420 -27 A H 7.420 -27 A HA 3.460 -27 A HB 0.920 -27 A C 180.150 -27 A CA 55.020 -27 A CB 17.720 -27 A N 120.920 -28 V H 8.460 -28 V HA 3.870 -28 V HB 2.090 -28 V HG1 0.970 -28 V HG2 1.070 -28 V C 180.350 -28 V CA 65.820 -28 V CB 32.120 -28 V CG1 21.220 -28 V CG2 23.120 -28 V N 119.120 -29 S H 8.440 -29 S HA 4.250 -29 S HB2 3.950 -29 S HB3 3.940 -29 S C 174.950 -29 S CA 61.420 -29 S CB 63.720 -29 S N 115.420 -30 N H 7.280 -30 N HA 4.800 -30 N HB2 2.730 -30 N HB3 2.420 -30 N HD21 7.420 -30 N HD22 8.220 -30 N C 174.450 -30 N CA 53.320 -30 N CB 41.020 -30 N CG 177.820 -30 N N 115.120 -30 N ND2 118.000 -31 G H 7.690 -31 G C 174.750 -31 G CA 46.820 -31 G N 107.320 -32 I H 7.950 -32 I HA 3.630 -32 I HB 1.230 -32 I HG12 0.870 -32 I HG13 0.770 -32 I HG2 0.290 -32 I HD1 0.230 -32 I C 176.150 -32 I CA 62.120 -32 I CB 36.920 -32 I CG1 27.720 -32 I CG2 16.320 -32 I CD1 11.920 -32 I N 119.120 -33 Y H 7.600 -33 Y HA 4.780 -33 Y HB2 3.100 -33 Y HB3 2.610 -33 Y HD1 6.880 -33 Y HD2 6.880 -33 Y HE1 6.690 -33 Y HE2 6.690 -33 Y C 175.050 -33 Y CA 59.220 -33 Y CB 39.120 -33 Y CD1 132.020 -33 Y CD2 132.020 -33 Y CE1 118.720 -33 Y CE2 118.720 -33 Y N 123.620 -34 D H 8.420 -34 D HA 4.590 -34 D HB2 2.650 -34 D HB3 2.610 -34 D C 175.550 -34 D CA 54.120 -34 D CB 41.020 -34 D N 118.020 -35 I H 7.610 -35 I HA 4.180 -35 I HB 1.710 -35 I HG12 1.390 -35 I HG13 1.000 -35 I HG2 0.780 -35 I HD1 0.730 -35 I C 175.250 -35 I CA 61.520 -35 I CB 39.520 -35 I CG1 27.320 -35 I CG2 17.720 -35 I CD1 13.420 -35 I N 117.320 -36 V H 8.210 -36 V HA 4.130 -36 V HB 2.020 -36 V HG1 0.890 -36 V HG2 0.880 -36 V C 175.950 -36 V CA 60.920 -36 V CB 32.720 -36 V CG1 21.320 -36 V CG2 20.520 -36 V N 124.020 -37 G H 8.090 -37 G HA2 3.910 -37 G HA3 3.860 -37 G C 172.650 -37 G CA 44.920 -37 G N 111.020 -38 D H 8.070 -38 D HA 4.700 -38 D HB2 2.670 -38 D HB3 2.600 -38 D C 176.650 -38 D CA 53.320 -38 D CB 41.320 -38 D N 118.320 -39 C H 8.100 -39 C HA 4.660 -39 C HB2 2.770 -39 C HB3 3.380 -39 C C 175.750 -39 C CA 59.420 -39 C CB 30.620 -39 C N 121.420 -40 G H 8.400 -40 G HA2 3.960 -40 G HA3 3.880 -40 G C 174.850 -40 G CA 45.620 -40 G N 109.120 -41 G H 8.140 -41 G HA2 4.070 -41 G HA3 3.870 -41 G CA 45.420 -41 G N 108.820 -42 S H 8.350 -42 S HA 4.400 -42 S HB2 3.940 -42 S HB3 3.890 -42 S C 174.450 -42 S CA 58.920 -42 S CB 63.720 -42 S N 111.120 -43 A H 8.160 -43 A HA 4.360 -43 A HB 1.410 -43 A C 177.450 -43 A CA 52.520 -43 A CB 19.220 -43 A N 124.220 -44 S H 8.100 -44 S HA 4.450 -44 S HB2 3.950 -44 S HB3 3.900 -44 S C 174.750 -44 S CA 58.020 -44 S CB 63.920 -44 S N 112.620 -45 C H 8.210 -45 C HA 4.460 -45 C HB2 3.000 -45 C HB3 2.840 -45 C C 175.050 -45 C CA 59.820 -45 C CB 29.920 -45 C N 118.820 -46 A H 8.330 -46 A HA 4.090 -46 A HB 1.450 -46 A CA 55.120 -46 A CB 19.420 -46 A N 123.020 -47 T H 8.060 -47 T HA 4.160 -47 T HB 4.140 -47 T HG2 1.000 -47 T C 174.650 -47 T CA 62.420 -47 T CB 68.920 -47 T CG2 21.920 -47 T N 106.420 -48 C H 7.640 -48 C HA 4.630 -48 C HB2 3.090 -48 C HB3 3.410 -48 C C 175.950 -48 C CA 57.820 -48 C CB 30.720 -48 C N 117.720 -49 H H 7.350 -49 H HA 4.990 -49 H HB2 2.930 -49 H HB3 3.080 -49 H HD2 7.000 -49 H HE1 7.400 -49 H C 173.950 -49 H CA 55.920 -49 H CB 29.720 -49 H CD2 119.720 -49 H CE1 136.520 -49 H N 123.620 -50 V H 9.250 -50 V HA 4.470 -50 V HB 1.990 -50 V HG1 0.960 -50 V HG2 0.560 -50 V C 172.750 -50 V CA 58.720 -50 V CB 37.020 -50 V CG1 22.920 -50 V CG2 17.420 -50 V N 120.820 -51 Y H 8.540 -51 Y HA 5.270 -51 Y HB2 2.950 -51 Y HB3 2.830 -51 Y HD1 6.900 -51 Y HD2 6.900 -51 Y HE1 6.900 -51 Y HE2 6.900 -51 Y C 177.250 -51 Y CA 53.920 -51 Y CB 38.220 -51 Y CD1 132.520 -51 Y CD2 132.520 -51 Y CE1 118.020 -51 Y CE2 118.020 -51 Y N 116.520 -52 V H 8.700 -52 V HA 3.950 -52 V HB 2.040 -52 V HG1 1.020 -52 V HG2 0.840 -52 V C 175.250 -52 V CA 63.120 -52 V CB 32.320 -52 V CG1 21.420 -52 V CG2 22.320 -52 V N 125.720 -53 N H 8.510 -53 N HA 4.430 -53 N HB2 2.750 -53 N HB3 3.030 -53 N HD21 7.230 -53 N HD22 8.170 -53 N C 176.750 -53 N CA 56.120 -53 N CB 41.720 -53 N CG 176.720 -53 N N 127.120 -53 N ND2 115.600 -54 E H 9.290 -54 E HA 4.220 -54 E HB2 2.070 -54 E HB3 2.070 -54 E HG2 2.340 -54 E HG3 2.340 -54 E C 176.850 -54 E CA 59.620 -54 E CB 29.220 -54 E CG 36.320 -54 E N 124.120 -55 A H 8.440 -55 A HA 4.200 -55 A HB 1.220 -55 A C 177.950 -55 A CA 53.720 -55 A CB 17.920 -55 A N 120.720 -56 F H 8.820 -56 F HA 4.460 -56 F HB2 3.200 -56 F HB3 2.810 -56 F HD1 7.180 -56 F HD2 7.180 -56 F HE1 7.310 -56 F HE2 7.310 -56 F HZ 7.240 -56 F C 176.850 -56 F CA 58.720 -56 F CB 41.420 -56 F CD1 130.920 -56 F CD2 130.920 -56 F CE1 132.320 -56 F CE2 132.320 -56 F CZ 131.920 -56 F N 113.320 -57 T H 7.580 -57 T HA 3.800 -57 T HB 4.230 -57 T HG2 1.300 -57 T C 175.750 -57 T CA 65.920 -57 T CB 68.420 -57 T CG2 23.320 -57 T N 113.520 -58 D H 8.670 -58 D HA 4.640 -58 D HB2 2.640 -58 D HB3 2.650 -58 D C 176.650 -58 D CA 54.920 -58 D CB 39.520 -58 D CG 179.120 -58 D N 116.920 -59 K H 7.530 -59 K HA 4.310 -59 K HB2 1.930 -59 K HB3 1.790 -59 K HG2 1.410 -59 K HG3 1.490 -59 K HD2 1.620 -59 K HD3 1.620 -59 K HE2 2.840 -59 K HE3 2.940 -59 K C 176.250 -59 K CA 56.820 -59 K CB 34.420 -59 K CG 25.220 -59 K CD 29.020 -59 K CE 42.120 -59 K N 117.220 -60 V H 7.120 -60 V HA 4.280 -60 V HB 2.020 -60 V HG1 1.100 -60 V HG2 1.040 -60 V CA 59.520 -60 V CB 33.320 -60 V CG1 23.220 -60 V CG2 22.120 -60 V N 117.920 -61 P HA 4.330 -61 P HB2 1.880 -61 P HB3 2.380 -61 P HG2 2.180 -61 P HG3 2.040 -61 P HD2 4.010 -61 P HD3 3.620 -61 P C 176.150 -61 P CA 63.520 -61 P CB 31.720 -61 P CG 27.520 -61 P CD 51.020 -62 A H 8.490 -62 A HA 4.080 -62 A HB 1.390 -62 A C 178.050 -62 A CA 52.420 -62 A CB 19.020 -62 A N 125.520 -63 A H 8.710 -63 A HA 4.110 -63 A HB 1.210 -63 A C 177.550 -63 A CA 53.220 -63 A CB 19.020 -63 A N 124.920 -64 N H 8.690 -64 N HA 4.790 -64 N HB2 2.950 -64 N HB3 3.340 -64 N HD21 6.770 -64 N HD22 7.710 -64 N C 175.050 -64 N CA 50.720 -64 N CB 39.020 -64 N CG 176.420 -64 N N 120.520 -64 N ND2 112.500 -65 E H 8.710 -65 E HA 3.920 -65 E HB2 2.040 -65 E HB3 2.040 -65 E HG2 2.340 -65 E HG3 2.250 -65 E C 178.950 -65 E CA 60.020 -65 E CB 29.320 -65 E CG 36.320 -65 E N 116.720 -66 R H 7.280 -66 R HA 4.770 -66 R HB2 1.880 -66 R HB3 1.830 -66 R HG2 1.670 -66 R HG3 1.530 -66 R HD2 3.200 -66 R HD3 3.220 -66 R HE 7.170 -66 R C 178.550 -66 R CA 58.420 -66 R CB 29.520 -66 R CG 27.520 -66 R CD 43.320 -66 R N 115.420 -66 R NE 84.600 -67 E H 8.190 -67 E HA 3.870 -67 E HB2 1.410 -67 E HB3 1.410 -67 E HG2 2.120 -67 E HG3 2.100 -67 E C 177.850 -67 E CA 59.720 -67 E CG 35.920 -67 E N 121.120 -68 I H 8.440 -68 I HA 3.620 -68 I HB 1.810 -68 I HG12 1.130 -68 I HG13 1.550 -68 I HG2 0.880 -68 I HD1 0.720 -68 I C 178.950 -68 I CA 65.320 -68 I CB 37.520 -68 I CG1 28.620 -68 I CG2 17.120 -68 I CD1 12.120 -68 I N 118.020 -69 G H 7.980 -69 G HA2 3.920 -69 G HA3 3.880 -69 G C 176.750 -69 G CA 46.720 -69 G N 104.820 -70 M H 7.820 -70 M HA 4.260 -70 M HB2 2.130 -70 M HB3 2.050 -70 M HG2 2.480 -70 M HG3 2.740 -70 M HE 2.000 -70 M C 179.250 -70 M CA 58.520 -70 M CB 34.220 -70 M CG 32.620 -70 M CE 17.420 -70 M N 120.220 -71 L H 8.510 -71 L HA 3.920 -71 L HB2 1.480 -71 L HB3 2.010 -71 L HG 1.680 -71 L HD1 0.860 -71 L HD2 0.640 -71 L C 177.550 -71 L CA 57.420 -71 L CB 41.820 -71 L CG 27.520 -71 L CD1 25.620 -71 L CD2 23.620 -71 L N 122.220 -72 E H 7.330 -72 E HA 4.060 -72 E HB2 2.040 -72 E HB3 2.150 -72 E HG2 2.300 -72 E HG3 2.520 -72 E C 177.750 -72 E CA 58.420 -72 E CB 28.020 -72 E CG 36.520 -72 E N 114.420 -73 C H 7.560 -73 C HA 4.580 -73 C HB2 3.120 -73 C HB3 2.990 -73 C C 175.250 -73 C CA 58.720 -73 C CB 28.220 -73 C N 113.520 -74 V H 7.430 -74 V HA 4.160 -74 V HB 2.200 -74 V HG1 0.710 -74 V HG2 0.780 -74 V C 176.050 -74 V CA 62.420 -74 V CB 32.320 -74 V CG1 21.520 -74 V CG2 19.420 -74 V N 116.320 -75 T H 7.960 -75 T HA 4.150 -75 T HB 4.240 -75 T HG2 1.120 -75 T C 174.650 -75 T CA 61.720 -75 T CB 68.920 -75 T CG2 21.420 -75 T N 113.620 -76 A H 7.640 -76 A HA 4.380 -76 A HB 1.390 -76 A C 176.150 -76 A CA 51.720 -76 A CB 20.620 -76 A N 123.920 -77 E H 8.220 -77 E HA 4.160 -77 E HB2 1.990 -77 E HB3 1.990 -77 E HG2 2.280 -77 E HG3 2.280 -77 E C 176.150 -77 E CA 56.520 -77 E CB 29.920 -77 E CG 35.920 -77 E N 117.420 -78 L H 8.450 -78 L HA 4.560 -78 L HB2 1.580 -78 L HB3 1.600 -78 L HG 1.540 -78 L HD1 0.930 -78 L HD2 0.800 -78 L C 176.950 -78 L CA 55.320 -78 L CB 42.420 -78 L CG 26.920 -78 L CD1 24.720 -78 L CD2 24.620 -78 L N 127.920 -79 K H 9.660 -79 K HA 4.900 -79 K HB2 1.900 -79 K HB3 1.660 -79 K HG2 1.180 -79 K HG3 1.300 -79 K HD2 1.310 -79 K HD3 0.770 -79 K HE2 2.570 -79 K HE3 2.510 -79 K CA 54.420 -79 K CB 33.920 -79 K CG 25.820 -79 K CD 28.520 -79 K CE 42.020 -79 K N 125.820 -80 P HA 4.420 -80 P HB2 1.900 -80 P HB3 2.480 -80 P HG2 2.080 -80 P HG3 1.940 -80 P HD2 3.870 -80 P HD3 3.710 -80 P C 176.850 -80 P CA 65.220 -80 P CB 31.720 -80 P CG 27.520 -80 P CD 50.620 -81 N H 8.720 -81 N HA 4.810 -81 N HB2 2.770 -81 N HB3 3.710 -81 N HD21 6.680 -81 N HD22 7.640 -81 N C 175.250 -81 N CA 52.220 -81 N CB 35.320 -81 N CG 178.820 -81 N N 109.620 -81 N ND2 112.400 -82 S H 8.170 -82 S HA 5.120 -82 S HB2 4.200 -82 S HB3 4.080 -82 S C 174.550 -82 S CA 62.620 -82 S CB 64.120 -82 S N 119.720 -83 R H 9.470 -83 R HA 4.810 -83 R HB2 1.880 -83 R HB3 1.280 -83 R HG2 1.350 -83 R HG3 1.450 -83 R HD2 3.320 -83 R HD3 3.540 -83 R HE 9.890 -83 R C 174.850 -83 R CA 51.720 -83 R CB 35.320 -83 R CG 27.220 -83 R CD 39.220 -83 R N 121.420 -83 R NE 84.300 -84 L H 9.200 -84 L HA 4.880 -84 L HB2 1.820 -84 L HB3 1.670 -84 L HG 1.720 -84 L HD1 1.020 -84 L HD2 0.820 -84 L C 178.450 -84 L CA 53.220 -84 L CB 41.320 -84 L CG 27.220 -84 L CD1 27.620 -84 L CD2 22.620 -84 L N 118.720 -85 S H 9.280 -85 S HA 5.380 -85 S HB2 4.070 -85 S HB3 3.970 -85 S C 175.550 -85 S CA 61.820 -85 S CB 62.320 -85 S N 120.620 -86 C H 7.680 -86 C HA 4.580 -86 C HB2 2.980 -86 C HB3 3.270 -86 C C 174.550 -86 C CA 57.120 -86 C CB 30.420 -86 C N 117.820 -87 Q H 7.920 -87 Q HA 4.300 -87 Q HB2 2.100 -87 Q HB3 2.010 -87 Q HG2 2.500 -87 Q HG3 2.450 -87 Q HE21 7.130 -87 Q HE22 6.950 -87 Q C 174.850 -87 Q CA 53.720 -87 Q CB 28.020 -87 Q CG 34.120 -87 Q CD 179.320 -87 Q N 117.020 -87 Q NE2 114.900 -88 I H 6.940 -88 I HA 4.110 -88 I HB 1.640 -88 I HG12 0.810 -88 I HG13 1.690 -88 I HG2 0.670 -88 I HD1 0.530 -88 I C 173.150 -88 I CA 61.020 -88 I CB 38.820 -88 I CG1 25.520 -88 I CG2 17.320 -88 I CD1 13.320 -88 I N 119.220 -89 I H 8.650 -89 I HA 3.890 -89 I HB 1.810 -89 I HG12 1.300 -89 I HG13 1.310 -89 I HG2 0.700 -89 I HD1 0.540 -89 I C 175.450 -89 I CA 58.320 -89 I CB 36.820 -89 I CG1 26.820 -89 I CG2 17.720 -89 I CD1 9.720 -89 I N 127.620 -90 M H 8.420 -90 M HA 4.490 -90 M HB2 2.290 -90 M HB3 1.780 -90 M HG2 2.420 -90 M HG3 2.310 -90 M HE 1.730 -90 M C 175.650 -90 M CA 56.320 -90 M CB 31.020 -90 M CG 32.520 -90 M CE 18.020 -90 M N 124.920 -91 T H 7.280 -91 T HA 4.740 -91 T HB 4.610 -91 T HG2 1.240 -91 T CA 58.420 -91 T CB 70.720 -91 T CG2 21.620 -91 T N 115.420 -92 P HA 4.440 -92 P HB2 2.480 -92 P HB3 1.890 -92 P HG2 2.100 -92 P HG3 1.890 -92 P HD2 3.810 -92 P HD3 3.800 -92 P C 179.550 -92 P CA 65.220 -92 P CB 31.720 -92 P CG 27.520 -92 P CD 50.820 -93 E H 8.360 -93 E HA 4.130 -93 E HB2 1.980 -93 E HB3 2.050 -93 E HG2 2.300 -93 E HG3 2.460 -93 E C 177.650 -93 E CA 59.120 -93 E CB 29.320 -93 E CG 37.320 -93 E N 115.420 -94 L H 7.820 -94 L HA 4.460 -94 L HB2 1.680 -94 L HB3 2.080 -94 L HG 1.790 -94 L HD1 0.990 -94 L HD2 0.810 -94 L C 174.750 -94 L CA 53.520 -94 L CB 42.120 -94 L CG 26.920 -94 L CD1 26.020 -94 L CD2 23.920 -94 L N 116.920 -95 D H 7.140 -95 D HA 4.150 -95 D HB2 2.720 -95 D HB3 2.940 -95 D C 176.750 -95 D CA 57.120 -95 D CB 42.520 -95 D N 117.320 -96 G H 9.810 -96 G HA2 4.240 -96 G HA3 3.040 -96 G C 172.250 -96 G CA 44.420 -96 G N 116.720 -97 I H 7.920 -97 I HA 1.320 -97 I HB 1.580 -97 I HG12 0.610 -97 I HG13 0.790 -97 I HG2 0.870 -97 I HD1 0.700 -97 I CA 61.720 -97 I CB 37.520 -97 I CG1 21.720 -97 I CG2 16.320 -97 I CD1 14.520 -97 I N 120.220 -98 V H 5.120 -98 V HA 4.760 -98 V HB 1.610 -98 V HG1 0.830 -98 V HG2 0.950 -98 V C 175.350 -98 V CA 59.220 -98 V CB 34.520 -98 V CG1 21.720 -98 V CG2 20.520 -98 V N 124.320 -99 V H 8.820 -99 V HA 4.890 -99 V HB 1.630 -99 V HG1 0.570 -99 V HG2 0.370 -99 V C 172.950 -99 V CA 58.020 -99 V CB 34.320 -99 V CG1 22.520 -99 V CG2 19.320 -99 V N 118.920 -100 D H 8.930 -100 D HA 5.450 -100 D HB2 2.720 -100 D HB3 2.640 -100 D C 175.750 -100 D CA 52.920 -100 D CB 43.220 -100 D N 123.120 -101 V H 8.850 -101 V HA 4.430 -101 V HB 2.170 -101 V HG1 1.110 -101 V HG2 1.040 -101 V CA 59.820 -101 V CB 33.120 -101 V CG1 21.420 -101 V CG2 21.420 -101 V N 122.820 -102 P HA 4.470 -102 P HB2 2.170 -102 P HB3 1.820 -102 P HG2 2.000 -102 P HG3 2.000 -102 P HD2 3.580 -102 P HD3 3.650 -102 P C 176.250 -102 P CA 62.620 -102 P CB 32.120 -102 P CG 27.520 -102 P CD 51.020 -103 D H 8.460 -103 D HA 4.270 -103 D HB2 2.200 -103 D HB3 2.390 -103 D C 176.050 -103 D CA 54.020 -103 D CB 40.720 -103 D N 119.120 -104 R H 8.030 -104 R HA 4.110 -104 R HB2 1.530 -104 R HB3 1.530 -104 R HG2 1.350 -104 R HG3 1.310 -104 R HD2 2.880 -104 R HD3 2.930 -104 R HE 7.090 -104 R C 175.550 -104 R CA 55.820 -104 R CB 30.820 -104 R CG 27.320 -104 R CD 43.220 -104 R N 121.520 -104 R NE 84.700 -105 Q H 8.200 -105 Q HA 4.250 -105 Q HB2 1.850 -105 Q HB3 2.040 -105 Q HG2 2.050 -105 Q HG3 2.220 -105 Q HE21 7.550 -105 Q HE22 6.780 -105 Q C 174.550 -105 Q CA 55.720 -105 Q CB 29.520 -105 Q CG 34.020 -105 Q CD 180.620 -105 Q N 120.520 -105 Q NE2 113.600 -106 W H 7.580 -106 W HA 4.500 -106 W HB2 3.150 -106 W HB3 3.330 -106 W HD1 7.170 -106 W HE1 9.970 -106 W HE3 7.590 -106 W HZ2 7.400 -106 W HZ3 7.100 -106 W HH2 7.090 -106 W CA 58.320 -106 W CB 29.920 -106 W CD1 126.820 -106 W CE3 121.120 -106 W CZ2 114.320 -106 W CZ3 120.320 -106 W CH2 124.320 -106 W N 126.320 -106 W NE1 129.600 - -S2 -1 0.84208639512 S -2 0.843239838432 K -3 0.845928283688 V -4 0.851945462733 V -5 0.841389364407 Y -6 0.83564936478 V -7 0.820541648936 S -8 0.819474084946 H -9 0.813363839592 D -10 0.815672822132 G -11 0.830840929491 T -12 0.842428011853 R -13 0.860153040731 R -14 0.853454846758 E -15 0.845686371042 L -16 0.806580733471 D -17 0.807683927964 V -18 0.805924454037 A -19 0.827647715159 D -20 0.808860533517 G -21 0.816275771316 V -22 0.831856061595 S -23 0.86465511161 L -24 0.873908371472 M -25 0.885194854639 Q -26 0.89065095211 A -27 0.896618109039 A -28 0.876909908782 V -29 0.834322980407 S -30 0.783527524179 N -31 0.746238634807 G -32 0.723531890867 I -33 0.702392091217 Y -34 0.667819537295 D -35 0.637045563824 I -36 0.629378123088 V -37 0.636948867216 G -38 0.622916881459 D -39 0.557008795707 C -40 0.467049304128 G -41 0.423366434259 G -42 0.412680895361 S -43 0.464420905513 A -44 0.543016858349 S -45 0.648436074486 C -46 0.728529895012 A -47 0.742651335555 T -48 0.7780053853 C -49 0.818786362471 H -50 0.877537080596 V -51 0.885008209157 Y -52 0.862826720696 V -53 0.843967808214 N -54 0.816553423964 E -55 0.810647624107 A -56 0.813135446652 F -57 0.82358014206 T -58 0.788081000151 D -59 0.690287554416 K -60 0.598764096136 V -61 0.510806514328 P -62 0.517206213587 A -63 0.588804535695 A -64 0.744296556239 N -65 0.863960410401 E -66 0.896642018364 R -67 0.895959705812 E -68 0.886297222913 I -69 0.862206071523 G -70 0.855385340816 M -71 0.836740815723 L -72 0.822817049224 E -73 0.737221997394 C -74 0.693180644288 V -75 0.648137450988 T -76 0.655257534231 A -77 0.650661873743 E -78 0.678081134725 L -79 0.718626782234 K -80 0.773249047175 P -81 0.824590659054 N -82 0.868166192287 S -83 0.898007963256 R -84 0.893267368018 L -85 0.877505296741 S -86 0.841211507606 C -87 0.832393149282 Q -88 0.811499716639 I -89 0.806507096975 I -90 0.779755220818 M -91 0.793772937757 T -92 0.814690419471 P -93 0.859989156958 E -94 0.883839295541 L -95 0.908364833218 D -96 0.919196251267 G -97 0.930039143038 I -98 0.925924197421 V -99 0.911994342591 V -100 0.849648734826 D -101 0.793677872599 V -102 0.731652018116 P -103 0.692322061656 D -104 0.652075738267 R -105 0.62463151277 Q -106 0.612389845066 W - -pH -7.40 diff --git a/train_model/shifts/A038_bmr6032.tab b/train_model/shifts/A038_bmr6032.tab deleted file mode 100644 index 163c8a9..0000000 --- a/train_model/shifts/A038_bmr6032.tab +++ /dev/null @@ -1,1645 +0,0 @@ -DATA SEQUENCE ATKIDKEACRAAYNLVRDDGSAVIWVTFRYDGATIVPGDQGADYQHFIQQCTDDVRLFAFVRFTTGDAMSKRSKFALITWIGEDVSGLQRAKTGTDKTLVKEVVQNFAKEFVISDRKELEEDFIRSELKKAGGANYDAQSE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -2 A CA 51.870 -2 A HA 4.060 -2 A C 174.000 -2 A CB 19.670 -2 A HB 1.450 -3 T H 8.550 -3 T N 119.810 -3 T CA 62.910 -3 T HA 4.540 -3 T C 173.670 -3 T CB 69.220 -3 T HB 3.790 -3 T CG2 23.720 -3 T HG2 1.180 -4 K H 8.610 -4 K N 126.410 -4 K CA 54.680 -4 K HA 4.590 -4 K C 174.510 -4 K CB 35.690 -4 K HB2 1.730 -4 K HB3 1.770 -4 K CG 24.890 -4 K HG2 1.350 -4 K HG3 1.350 -4 K CD 29.150 -4 K HD2 1.580 -4 K HD3 1.580 -4 K CE 42.100 -4 K HE2 2.880 -4 K HE3 2.880 -5 I H 8.410 -5 I N 118.100 -5 I CA 58.840 -5 I HA 4.760 -5 I C 173.710 -5 I CB 41.840 -5 I HB 1.260 -5 I CG2 15.480 -5 I HG2 0.690 -5 I CG1 29.860 -5 I HG12 1.390 -5 I HG13 0.210 -5 I CD1 14.340 -5 I HD1 0.280 -6 D H 8.120 -6 D N 126.320 -6 D CA 52.140 -6 D HA 4.690 -6 D C 176.620 -6 D CB 40.060 -6 D HB2 2.980 -6 D HB3 2.350 -7 K H 8.070 -7 K N 127.280 -7 K CA 61.630 -7 K HA 3.310 -7 K C 178.190 -7 K CB 32.760 -7 K HB2 1.720 -7 K HB3 1.600 -7 K CG 26.780 -7 K HG2 1.380 -7 K HG3 0.970 -7 K CD 29.450 -7 K HD2 1.550 -7 K HD3 1.520 -7 K CE 41.850 -7 K HE2 2.770 -7 K HE3 2.690 -8 E H 8.540 -8 E N 117.850 -8 E CA 59.620 -8 E HA 3.930 -8 E C 180.000 -8 E CB 28.870 -8 E HB2 2.020 -8 E HB3 1.960 -8 E CG 36.550 -8 E HG2 2.250 -8 E HG3 2.250 -9 A H 7.780 -9 A N 122.950 -9 A CA 54.710 -9 A HA 4.180 -9 A C 182.100 -9 A CB 19.100 -9 A HB 1.320 -10 C H 8.310 -10 C N 116.100 -10 C CA 64.640 -10 C HA 4.110 -10 C C 176.590 -10 C CB 26.880 -10 C HB2 2.630 -10 C HB3 2.050 -11 R H 8.700 -11 R N 122.300 -11 R CA 59.790 -11 R HA 3.660 -11 R C 177.820 -11 R CB 30.040 -11 R HB2 1.820 -11 R HB3 1.810 -11 R CG 27.970 -11 R HG2 1.640 -11 R HG3 1.600 -11 R CD 43.620 -11 R HD2 3.160 -11 R HD3 3.130 -11 R NE 84.630 -11 R HE 7.410 -11 R CZ 160.460 -12 A H 7.480 -12 A N 120.950 -12 A CA 55.240 -12 A HA 4.100 -12 A C 180.420 -12 A CB 17.760 -12 A HB 1.450 -13 A H 7.120 -13 A N 121.850 -13 A CA 55.190 -13 A HA 4.150 -13 A C 178.630 -13 A CB 18.350 -13 A HB 1.520 -14 Y H 8.020 -14 Y N 119.300 -14 Y CA 60.470 -14 Y HA 4.040 -14 Y C 176.830 -14 Y CB 38.890 -14 Y HB2 2.670 -14 Y HB3 3.060 -14 Y CD1 133.910 -14 Y HD1 6.220 -14 Y CD2 133.910 -14 Y HD2 6.220 -14 Y CE1 118.210 -14 Y HE1 6.350 -14 Y CE2 118.210 -14 Y HE2 6.350 -15 N H 8.450 -15 N N 116.870 -15 N CA 55.420 -15 N HA 3.910 -15 N C 177.970 -15 N CB 37.850 -15 N HB2 2.620 -15 N HB3 2.740 -15 N CG 176.510 -15 N ND2 112.670 -15 N HD21 7.220 -15 N HD22 6.730 -16 L H 7.530 -16 L N 121.760 -16 L CA 58.040 -16 L HA 4.100 -16 L C 179.090 -16 L CB 42.290 -16 L HB2 1.680 -16 L HB3 1.780 -16 L CG 26.590 -16 L CD1 24.950 -16 L HD1 0.780 -16 L CD2 24.720 -16 L HD2 0.850 -16 L HG 1.580 -17 V H 7.030 -17 V N 118.170 -17 V CA 64.320 -17 V HA 3.790 -17 V C 177.570 -17 V CB 32.550 -17 V HB 2.080 -17 V CG1 24.950 -17 V HG1 0.920 -17 V CG2 23.380 -17 V HG2 0.820 -18 R H 7.360 -18 R N 116.870 -18 R CA 57.240 -18 R HA 3.990 -18 R C 175.900 -18 R CB 30.030 -18 R HB2 1.300 -18 R HB3 1.500 -18 R CG 27.230 -18 R HG2 1.120 -18 R HG3 0.820 -18 R CD 42.540 -18 R HD2 2.420 -18 R HD3 2.330 -18 R NE 83.450 -18 R HE 6.690 -18 R CZ 159.920 -19 D H 7.070 -19 D N 119.860 -19 D CA 53.680 -19 D HA 4.430 -19 D C 176.690 -19 D CB 41.150 -19 D HB2 2.930 -19 D HB3 2.550 -20 D H 8.390 -20 D N 126.630 -20 D CA 56.250 -20 D HA 4.180 -20 D C 177.610 -20 D HB2 2.640 -20 D HB3 2.550 -21 G H 8.570 -21 G N 107.810 -21 G CA 45.160 -21 G HA2 4.050 -21 G HA3 3.610 -21 G C 175.300 -22 S H 7.660 -22 S N 117.410 -22 S CA 58.130 -22 S HA 4.230 -22 S C 175.230 -22 S CB 64.800 -22 S HB2 4.140 -22 S HB3 3.970 -23 A H 8.420 -23 A N 125.360 -23 A CA 52.850 -23 A HA 4.100 -23 A C 177.160 -23 A CB 18.760 -23 A HB 1.320 -24 V H 7.700 -24 V N 119.330 -24 V CA 63.150 -24 V HA 3.530 -24 V C 175.210 -24 V CB 32.860 -24 V HB 1.520 -24 V CG1 21.610 -24 V HG1 0.540 -24 V CG2 20.730 -24 V HG2 0.280 -25 I H 7.910 -25 I N 119.840 -25 I CA 60.590 -25 I HA 4.400 -25 I C 174.230 -25 I CB 39.310 -25 I HB 2.190 -25 I CG2 18.270 -25 I HG2 0.880 -25 I CG1 27.830 -25 I HG12 1.400 -25 I HG13 1.100 -25 I CD1 13.920 -25 I HD1 0.830 -26 W H 7.520 -26 W N 116.190 -26 W CA 54.530 -26 W HA 5.620 -26 W C 173.810 -26 W CB 33.250 -26 W HB2 2.630 -26 W HB3 2.760 -26 W CD1 126.320 -26 W HD1 6.370 -26 W NE1 127.150 -26 W HE1 9.200 -26 W CE3 120.370 -26 W HE3 6.930 -26 W CZ2 113.500 -26 W HZ2 7.020 -26 W CZ3 121.730 -26 W HZ3 6.680 -26 W CH2 123.910 -26 W HH2 6.680 -27 V H 8.230 -27 V N 113.140 -27 V CA 59.710 -27 V HA 4.940 -27 V C 175.200 -27 V CB 35.330 -27 V HB 2.000 -27 V CG1 21.460 -27 V HG1 0.850 -27 V CG2 20.080 -27 V HG2 0.820 -28 T H 8.310 -28 T N 110.960 -28 T CA 58.460 -28 T HA 5.520 -28 T C 174.410 -28 T CB 72.820 -28 T HB 4.390 -28 T CG2 23.930 -28 T HG2 1.390 -29 F H 9.610 -29 F N 121.140 -29 F CA 55.970 -29 F HA 5.290 -29 F C 174.570 -29 F CB 39.940 -29 F HB2 2.870 -29 F HB3 2.840 -29 F CD1 132.610 -29 F HD1 6.970 -29 F CD2 132.610 -29 F HD2 6.970 -29 F CE1 132.160 -29 F HE1 7.230 -29 F CE2 132.160 -29 F HE2 7.230 -29 F CZ 130.870 -29 F HZ 7.040 -30 R H 9.400 -30 R N 120.660 -30 R CA 52.580 -30 R HA 5.120 -30 R C 174.320 -30 R CB 34.250 -30 R HB2 1.970 -30 R HB3 1.780 -30 R CG 26.700 -30 R HG2 1.410 -30 R HG3 1.360 -30 R CD 43.230 -30 R HD2 3.220 -30 R HD3 3.220 -30 R NE 84.920 -30 R HE 7.280 -30 R CZ 160.160 -31 Y H 8.770 -31 Y N 118.370 -31 Y CA 59.100 -31 Y HA 4.480 -31 Y C 177.250 -31 Y CB 38.820 -31 Y HB2 2.820 -31 Y HB3 2.870 -31 Y CD1 133.050 -31 Y HD1 7.000 -31 Y CD2 133.050 -31 Y HD2 7.000 -31 Y CE1 117.670 -31 Y HE1 6.520 -31 Y CE2 117.670 -31 Y HE2 6.520 -32 D H 9.340 -32 D N 127.340 -32 D CA 52.770 -32 D HA 4.770 -32 D C 177.240 -32 D HB2 2.290 -32 D HB3 2.830 -33 G H 8.530 -33 G N 114.090 -33 G CA 47.570 -33 G HA2 3.990 -33 G HA3 3.540 -33 G C 174.680 -34 A H 8.630 -34 A N 132.200 -34 A CA 51.980 -34 A HA 4.610 -34 A C 175.750 -34 A CB 19.570 -34 A HB 1.380 -35 T H 7.640 -35 T N 115.390 -35 T CA 61.250 -35 T HA 4.770 -35 T C 173.340 -35 T CB 70.520 -35 T HB 3.950 -35 T CG2 22.030 -35 T HG2 0.930 -36 I H 8.740 -36 I N 128.480 -36 I CA 61.800 -36 I HA 4.380 -36 I C 174.520 -36 I CB 38.290 -36 I HB 1.070 -36 I CG2 17.530 -36 I HG2 0.440 -36 I CG1 27.860 -36 I HG12 1.120 -36 I HG13 -0.250 -36 I CD1 14.370 -36 I HD1 0.320 -37 V H 8.930 -37 V CA 58.130 -37 V HA 4.690 -37 V C 173.620 -37 V CB 33.730 -37 V HB 2.310 -37 V CG1 22.560 -37 V HG1 0.920 -37 V CG2 18.350 -37 V HG2 0.690 -38 P CA 64.080 -38 P HA 4.470 -38 P C 176.980 -38 P HB2 1.940 -38 P HB3 2.160 -38 P CG 29.180 -38 P HG2 1.710 -38 P HG3 2.110 -38 P CD 50.560 -38 P HD2 3.730 -38 P HD3 3.770 -39 G H 8.990 -39 G N 113.930 -39 G CA 45.110 -39 G HA2 4.270 -39 G HA3 3.320 -39 G C 173.090 -40 D H 8.120 -40 D N 125.710 -40 D CA 53.320 -40 D HA 4.760 -40 D C 173.770 -40 D CB 43.960 -40 D HB2 2.540 -40 D HB3 2.750 -41 Q H 8.290 -41 Q N 116.700 -41 Q CA 53.000 -41 Q HA 4.290 -41 Q C 174.410 -41 Q HB2 1.840 -41 Q HB3 1.610 -41 Q CG 32.390 -41 Q HG2 2.060 -41 Q HG3 1.740 -41 Q CD 181.200 -41 Q NE2 112.670 -41 Q HE21 7.230 -41 Q HE22 6.630 -42 G H 6.580 -42 G N 104.340 -42 G CA 45.880 -42 G HA2 3.880 -42 G HA3 3.360 -42 G C 171.310 -43 A H 8.060 -43 A N 120.770 -43 A CA 52.100 -43 A HA 4.610 -43 A C 176.590 -43 A CB 21.610 -43 A HB 1.360 -44 D H 7.940 -44 D N 117.320 -44 D CA 52.860 -44 D HA 4.980 -44 D C 178.330 -44 D CB 43.160 -44 D HB2 2.710 -44 D HB3 2.550 -45 Y H 9.850 -45 Y N 132.090 -45 Y CA 62.930 -45 Y HA 3.770 -45 Y C 177.420 -45 Y CB 39.010 -45 Y HB2 2.980 -45 Y HB3 2.900 -45 Y CD1 132.010 -45 Y HD1 6.670 -45 Y CD2 132.010 -45 Y HD2 6.670 -45 Y CE1 118.050 -45 Y HE1 6.710 -45 Y CE2 118.050 -45 Y HE2 6.710 -46 Q H 8.610 -46 Q N 117.370 -46 Q CA 58.850 -46 Q HA 3.690 -46 Q C 179.070 -46 Q CB 27.590 -46 Q HB2 2.080 -46 Q HB3 1.950 -46 Q CG 34.010 -46 Q HG2 2.340 -46 Q HG3 2.290 -46 Q CD 180.440 -46 Q NE2 113.700 -46 Q HE21 7.580 -46 Q HE22 6.910 -47 H H 7.530 -47 H N 115.880 -47 H CA 58.160 -47 H HA 4.190 -47 H C 177.240 -47 H CB 29.780 -47 H HB2 3.540 -47 H HB3 3.510 -47 H ND1 171.250 -47 H HD1 6.410 -47 H CD2 128.270 -47 H HD2 7.100 -47 H CE1 137.300 -47 H HE1 8.210 -48 F H 6.740 -48 F N 121.960 -48 F CA 59.000 -48 F HA 2.460 -48 F C 176.870 -48 F CB 34.840 -48 F HB2 0.170 -48 F HB3 1.840 -48 F CD1 131.000 -48 F HD1 5.730 -48 F CD2 131.000 -48 F HD2 5.730 -48 F CE1 129.700 -48 F HE1 6.560 -48 F CE2 129.700 -48 F HE2 6.560 -48 F CZ 128.130 -48 F HZ 6.380 -49 I H 6.500 -49 I N 119.010 -49 I CA 65.360 -49 I HA 2.200 -49 I C 178.750 -49 I CB 37.070 -49 I HB 1.390 -49 I CG2 16.960 -49 I HG2 0.390 -49 I CG1 28.210 -49 I HG12 1.030 -49 I HG13 0.390 -49 I CD1 13.470 -49 I HD1 0.690 -50 Q H 6.610 -50 Q N 114.390 -50 Q CA 57.350 -50 Q HA 3.510 -50 Q C 177.370 -50 Q CB 28.520 -50 Q HB2 1.820 -50 Q HB3 1.770 -50 Q CG 33.920 -50 Q HG2 2.240 -50 Q HG3 2.170 -50 Q CD 179.950 -50 Q NE2 114.440 -50 Q HE21 7.210 -50 Q HE22 6.980 -51 Q H 7.040 -51 Q N 115.490 -51 Q CA 55.830 -51 Q HA 3.770 -51 Q C 176.630 -51 Q CB 28.510 -51 Q HB2 1.640 -51 Q HB3 1.900 -51 Q CG 33.660 -51 Q HG2 2.250 -51 Q HG3 1.970 -51 Q CD 180.410 -51 Q NE2 114.360 -51 Q HE21 7.200 -51 Q HE22 6.990 -52 C H 6.460 -52 C N 119.370 -52 C CA 58.350 -52 C HA 3.030 -52 C C 174.180 -52 C CB 23.950 -52 C HB2 1.500 -52 C HB3 -0.830 -52 C HG 0.250 -53 T H 6.770 -53 T N 112.120 -53 T CA 60.800 -53 T HA 4.300 -53 T C 177.490 -53 T CB 70.110 -53 T HB 4.470 -53 T CG2 22.320 -53 T HG2 0.930 -54 D H 8.970 -54 D N 120.590 -54 D CA 57.750 -54 D HA 4.660 -54 D C 174.970 -54 D CB 40.880 -54 D HB2 2.670 -54 D HB3 2.630 -55 D H 8.840 -55 D N 113.640 -55 D CA 52.800 -55 D HA 4.350 -55 D C 175.810 -55 D CB 40.660 -55 D HB2 2.750 -55 D HB3 2.560 -56 V H 7.240 -56 V N 116.180 -56 V CA 59.980 -56 V HA 4.760 -56 V C 173.970 -56 V CB 36.250 -56 V HB 2.090 -56 V CG1 21.220 -56 V HG1 0.930 -56 V CG2 20.430 -56 V HG2 1.060 -57 R H 7.740 -57 R N 118.750 -57 R CA 52.830 -57 R HA 5.430 -57 R C 174.620 -57 R CB 33.090 -57 R HB2 1.780 -57 R HB3 1.530 -57 R CG 26.220 -57 R HG2 1.650 -57 R HG3 1.570 -57 R CD 44.090 -57 R HD2 2.940 -57 R HD3 2.730 -57 R NE 85.300 -57 R HE 6.600 -57 R CZ 159.360 -58 L H 9.380 -58 L N 119.460 -58 L CA 54.940 -58 L HA 4.740 -58 L C 174.050 -58 L CB 45.230 -58 L HB2 1.790 -58 L HB3 2.150 -58 L CG 26.260 -58 L CD1 27.230 -58 L HD1 0.840 -58 L CD2 24.910 -58 L HD2 0.870 -58 L HG 1.770 -59 F H 8.600 -59 F N 117.580 -59 F CA 55.440 -59 F HA 5.820 -59 F C 175.550 -59 F CB 42.500 -59 F HB2 3.070 -59 F HB3 3.010 -59 F CD1 132.830 -59 F HD1 7.220 -59 F CD2 132.830 -59 F HD2 7.220 -59 F CE1 131.410 -59 F HE1 7.070 -59 F CE2 131.410 -59 F HE2 7.070 -59 F CZ 129.920 -59 F HZ 7.400 -60 A H 10.220 -60 A N 125.060 -60 A CA 51.070 -60 A HA 5.470 -60 A C 174.730 -60 A CB 25.100 -60 A HB 1.090 -61 F H 8.650 -61 F N 124.400 -61 F CA 56.390 -61 F HA 5.800 -61 F C 174.270 -61 F CB 43.120 -61 F HB2 3.040 -61 F HB3 2.870 -61 F CD1 132.500 -61 F HD1 7.110 -61 F CD2 132.500 -61 F HD2 7.110 -61 F CE1 128.360 -61 F HE1 6.760 -61 F CE2 128.360 -61 F HE2 6.760 -61 F CZ 132.430 -61 F HZ 6.670 -62 V H 8.190 -62 V N 125.400 -62 V CA 60.280 -62 V HA 4.940 -62 V C 173.880 -62 V CB 36.510 -62 V HB 1.630 -62 V CG1 20.520 -62 V HG1 0.370 -62 V CG2 22.120 -62 V HG2 0.310 -63 R H 8.880 -63 R N 127.180 -63 R CA 55.070 -63 R HA 4.090 -63 R C 174.570 -63 R CB 33.830 -63 R HB2 1.680 -63 R HB3 1.410 -63 R CG 28.110 -63 R HG2 1.010 -63 R HG3 0.580 -63 R CD 43.650 -63 R HD2 3.280 -63 R HD3 3.030 -63 R NE 83.200 -63 R HE 7.170 -63 R CZ 160.170 -64 F H 8.700 -64 F N 125.130 -64 F CA 57.000 -64 F HA 4.440 -64 F C 175.930 -64 F CB 41.330 -64 F HB2 2.460 -64 F HB3 2.510 -64 F CD1 131.390 -64 F HD1 6.790 -64 F CD2 131.390 -64 F HD2 6.790 -64 F CE1 129.770 -64 F HE1 7.040 -64 F CE2 129.770 -64 F HE2 7.040 -64 F CZ 129.940 -64 F HZ 6.790 -65 T H 8.730 -65 T N 120.360 -65 T CA 62.220 -65 T HA 4.700 -65 T C 175.230 -65 T CB 69.910 -65 T HB 3.930 -65 T CG2 22.180 -65 T HG2 1.080 -66 T H 8.620 -66 T N 118.950 -66 T CA 61.110 -66 T HA 4.500 -66 T C 174.210 -66 T HB 4.080 -66 T CG2 21.600 -66 T HG2 0.970 -67 G H 8.180 -67 G N 110.790 -67 G CA 44.790 -67 G HA2 4.180 -67 G HA3 3.810 -67 G C 173.620 -68 D H 7.880 -68 D N 120.380 -68 D CA 53.240 -68 D HA 4.540 -68 D C 176.260 -68 D CB 42.170 -68 D HB2 2.690 -68 D HB3 2.570 -69 A H 8.300 -69 A N 122.360 -69 A CA 54.430 -69 A HA 3.960 -69 A C 179.050 -69 A CB 18.580 -69 A HB 1.340 -70 M H 8.150 -70 M N 116.620 -70 M CA 56.230 -70 M HA 4.390 -70 M C 177.170 -70 M CB 32.410 -70 M HB2 2.080 -70 M HB3 2.010 -70 M CG 32.520 -70 M HG2 2.560 -70 M HG3 2.430 -71 S H 7.940 -71 S N 115.860 -71 S CA 57.730 -71 S HA 4.440 -71 S C 174.120 -71 S CB 63.830 -71 S HB2 3.770 -71 S HB3 3.770 -72 K H 7.960 -72 K N 123.650 -72 K CA 56.550 -72 K HA 4.440 -72 K C 176.970 -72 K CB 32.960 -72 K HB2 1.650 -72 K HB3 1.590 -72 K CG 24.710 -72 K HG2 1.280 -72 K HG3 1.210 -72 K CD 29.300 -72 K HD2 1.510 -72 K HD3 1.470 -72 K HE2 2.830 -72 K HE3 2.830 -73 R H 8.400 -73 R N 122.860 -73 R CA 55.260 -73 R HA 4.490 -73 R C 176.180 -73 R CB 32.520 -73 R HB2 1.700 -73 R HB3 1.610 -73 R CG 26.900 -73 R HG2 1.520 -73 R HG3 1.470 -73 R CD 43.400 -73 R HD2 3.120 -73 R HD3 3.050 -73 R NE 85.570 -73 R HE 7.790 -73 R CZ 160.460 -74 S H 8.520 -74 S N 118.530 -74 S CA 58.210 -74 S HA 5.030 -74 S C 173.580 -74 S CB 65.250 -74 S HB2 3.400 -74 S HB3 3.090 -75 K H 8.430 -75 K N 122.290 -75 K CA 54.630 -75 K HA 4.560 -75 K C 174.540 -75 K CB 37.770 -75 K HB2 1.480 -75 K HB3 1.540 -75 K CG 25.360 -75 K HG2 1.420 -75 K HG3 1.380 -75 K CD 29.910 -75 K HD2 1.560 -75 K HD3 1.440 -75 K CE 42.300 -75 K HE2 2.820 -75 K HE3 2.820 -76 F H 8.500 -76 F N 119.350 -76 F CA 56.570 -76 F HA 5.510 -76 F C 175.660 -76 F CB 42.730 -76 F HB2 2.830 -76 F HB3 2.910 -76 F CD1 132.500 -76 F HD1 6.890 -76 F CD2 132.500 -76 F HD2 6.890 -76 F CE1 132.090 -76 F HE1 7.200 -76 F CE2 132.090 -76 F HE2 7.200 -76 F CZ 129.290 -76 F HZ 7.290 -77 A H 9.260 -77 A N 123.970 -77 A CA 50.400 -77 A HA 5.500 -77 A C 175.170 -77 A CB 23.280 -77 A HB 1.480 -78 L H 7.700 -78 L N 122.890 -78 L CA 53.670 -78 L HA 5.400 -78 L C 175.330 -78 L CB 43.920 -78 L HB2 0.670 -78 L HB3 1.080 -78 L CG 27.380 -78 L CD1 26.240 -78 L HD1 0.310 -78 L CD2 22.550 -78 L HD2 0.880 -78 L HG 1.590 -79 I H 9.750 -79 I N 128.910 -79 I CA 60.670 -79 I HA 4.830 -79 I C 175.270 -79 I CB 43.000 -79 I HB 1.710 -79 I CG2 16.750 -79 I HG2 0.910 -79 I CG1 28.720 -79 I HG12 0.960 -79 I HG13 1.610 -79 I CD1 14.140 -79 I HD1 0.790 -80 T H 8.960 -80 T N 126.790 -80 T CA 63.400 -80 T HA 4.750 -80 T C 173.490 -80 T CB 69.090 -80 T HB 4.170 -80 T CG2 21.430 -80 T HG2 0.870 -81 W H 9.150 -81 W N 129.550 -81 W CA 55.200 -81 W HA 5.430 -81 W C 175.030 -81 W CB 31.040 -81 W HB2 2.810 -81 W HB3 2.850 -81 W CD1 126.620 -81 W HD1 6.560 -81 W NE1 128.670 -81 W HE1 9.910 -81 W CE3 121.020 -81 W HE3 6.920 -81 W CZ2 114.570 -81 W HZ2 6.850 -81 W CZ3 119.520 -81 W HZ3 6.200 -81 W CH2 124.350 -81 W HH2 6.780 -82 I H 7.310 -82 I N 125.180 -82 I CA 59.590 -82 I HA 3.710 -82 I C 174.600 -82 I HB 1.130 -82 I CG2 18.470 -82 I HG2 0.470 -82 I CG1 27.500 -82 I HG12 1.230 -82 I HG13 0.570 -82 I CD1 14.420 -82 I HD1 0.580 -83 G H 7.740 -83 G N 114.360 -83 G CA 46.180 -83 G HA2 3.790 -83 G HA3 3.660 -83 G C 176.070 -84 E H 9.230 -84 E N 121.460 -84 E CA 58.920 -84 E HA 3.850 -84 E C 177.410 -84 E CB 30.230 -84 E HB2 1.950 -84 E HB3 1.880 -84 E CG 35.980 -84 E HG2 2.220 -84 E HG3 2.190 -85 D H 8.470 -85 D N 116.720 -85 D CA 54.260 -85 D HA 4.650 -85 D C 177.030 -85 D CB 40.580 -85 D HB2 2.680 -85 D HB3 2.170 -86 V H 7.270 -86 V N 123.080 -86 V CA 63.130 -86 V HA 3.670 -86 V C 176.780 -86 V CB 31.340 -86 V HB 1.840 -86 V CG1 22.580 -86 V HG1 0.540 -86 V CG2 21.520 -86 V HG2 0.740 -87 S H 8.610 -87 S N 124.570 -87 S CA 58.160 -87 S HA 4.260 -87 S C 175.310 -87 S HB2 3.920 -87 S HB3 3.920 -88 G H 8.780 -88 G N 110.550 -88 G CA 47.660 -88 G HA2 3.900 -88 G HA3 3.640 -88 G C 177.370 -89 L H 8.200 -89 L N 123.510 -89 L CA 58.020 -89 L HA 4.070 -89 L C 179.750 -89 L CB 42.160 -89 L HB2 1.560 -89 L HB3 1.440 -89 L CG 27.020 -89 L CD1 24.550 -89 L HD1 0.820 -89 L CD2 24.420 -89 L HD2 0.770 -89 L HG 1.480 -90 Q H 7.470 -90 Q N 117.890 -90 Q CA 58.670 -90 Q HA 3.830 -90 Q C 179.930 -90 Q CB 28.600 -90 Q HB2 2.020 -90 Q HB3 1.430 -90 Q CG 34.710 -90 Q HG2 2.240 -90 Q HG3 2.030 -90 Q CD 181.200 -90 Q NE2 111.200 -90 Q HE21 7.140 -90 Q HE22 6.620 -91 R H 8.650 -91 R N 123.860 -91 R CA 60.090 -91 R HA 3.560 -91 R C 178.760 -91 R CB 30.230 -91 R HB2 1.800 -91 R HB3 1.600 -91 R CG 27.850 -91 R HG2 1.350 -91 R HG3 1.280 -91 R CD 42.900 -91 R HD2 3.180 -91 R HD3 3.000 -91 R NE 83.370 -91 R HE 6.840 -91 R CZ 160.050 -92 A H 7.820 -92 A N 122.930 -92 A CA 55.000 -92 A HA 4.040 -92 A C 181.070 -92 A CB 18.170 -92 A HB 1.410 -93 K H 7.830 -93 K N 118.720 -93 K CA 58.520 -93 K HA 4.040 -93 K C 178.430 -93 K CB 32.470 -93 K HB2 1.890 -93 K HB3 1.660 -93 K CG 25.040 -93 K HG2 1.560 -93 K HG3 1.450 -93 K CD 28.930 -93 K HD2 1.570 -93 K HD3 1.570 -93 K CE 41.740 -93 K HE2 2.880 -93 K HE3 2.880 -94 T H 7.720 -94 T N 115.840 -94 T CA 67.450 -94 T HA 4.070 -94 T C 176.440 -94 T HB 4.040 -94 T CG2 22.330 -94 T HG2 1.080 -95 G H 7.590 -95 G N 106.560 -95 G CA 47.520 -95 G HA2 3.930 -95 G HA3 3.760 -95 G C 176.390 -96 T H 7.560 -96 T N 116.820 -96 T CA 65.200 -96 T HA 4.160 -96 T C 177.420 -96 T CB 68.800 -96 T HB 4.220 -96 T CG2 22.310 -96 T HG2 1.220 -97 D H 8.560 -97 D N 124.890 -97 D CA 56.690 -97 D HA 4.310 -97 D C 177.870 -97 D CB 40.380 -97 D HB2 3.060 -97 D HB3 2.620 -98 K H 7.810 -98 K N 119.970 -98 K CA 59.330 -98 K HA 3.420 -98 K C 177.730 -98 K CB 32.090 -98 K HB2 1.960 -98 K HB3 1.910 -98 K CG 23.650 -98 K HG2 1.450 -98 K HG3 1.430 -98 K CD 29.580 -98 K HD2 1.740 -98 K HD3 1.710 -98 K CE 41.160 -98 K HE2 3.010 -98 K HE3 2.900 -99 T H 7.440 -99 T N 114.590 -99 T CA 66.360 -99 T HA 3.600 -99 T C 176.400 -99 T CB 68.760 -99 T HB 4.100 -99 T CG2 22.150 -99 T HG2 1.170 -100 L H 7.150 -100 L N 121.620 -100 L CA 57.390 -100 L HA 3.860 -100 L C 179.430 -100 L CB 41.380 -100 L HB2 1.660 -100 L HB3 1.140 -100 L CG 27.070 -100 L CD1 25.520 -100 L HD1 0.630 -100 L CD2 23.260 -100 L HD2 0.640 -100 L HG 1.490 -101 V H 6.560 -101 V N 118.390 -101 V CA 65.890 -101 V HA 2.740 -101 V C 179.030 -101 V CB 31.280 -101 V HB 1.420 -101 V CG1 21.620 -101 V HG1 -0.330 -101 V CG2 20.630 -101 V HG2 0.160 -102 K H 7.720 -102 K N 119.560 -102 K CA 58.880 -102 K HA 3.770 -102 K C 176.670 -102 K CB 32.230 -102 K HB2 1.870 -102 K HB3 1.560 -102 K CG 27.090 -102 K HG2 1.370 -102 K HG3 1.170 -102 K CD 29.820 -102 K HD2 1.570 -102 K HD3 1.560 -102 K HE2 2.680 -102 K HE3 2.640 -103 E H 7.100 -103 E N 117.730 -103 E CA 58.720 -103 E HA 3.820 -103 E C 178.120 -103 E CB 29.440 -103 E HB2 1.970 -103 E HB3 1.790 -103 E CG 36.600 -103 E HG2 2.450 -103 E HG3 2.010 -104 V H 6.830 -104 V N 115.610 -104 V CA 63.000 -104 V HA 3.430 -104 V C 175.200 -104 V CB 32.460 -104 V HB 1.590 -104 V CG1 21.550 -104 V HG1 0.540 -104 V CG2 21.110 -104 V HG2 0.610 -105 V H 7.890 -105 V N 119.540 -105 V CA 60.300 -105 V HA 2.600 -105 V C 173.860 -105 V CB 29.630 -105 V HB 1.470 -105 V CG1 23.220 -105 V HG1 0.530 -105 V CG2 20.540 -105 V HG2 0.240 -106 Q H 6.080 -106 Q N 119.800 -106 Q CA 57.320 -106 Q HA 4.050 -106 Q C 176.430 -106 Q CB 30.850 -106 Q HB2 1.870 -106 Q HB3 1.650 -106 Q CG 34.280 -106 Q HG2 1.980 -106 Q HG3 1.880 -106 Q CD 180.400 -106 Q NE2 110.020 -106 Q HE21 7.170 -106 Q HE22 6.290 -107 N H 7.800 -107 N N 116.820 -107 N CA 53.190 -107 N HA 4.650 -107 N C 173.170 -107 N CB 40.260 -107 N HB2 2.670 -107 N HB3 2.480 -107 N CG 177.700 -107 N ND2 110.960 -107 N HD21 7.380 -107 N HD22 6.630 -108 F H 7.200 -108 F CA 55.940 -108 F HA 4.810 -108 F C 174.210 -108 F CB 39.570 -108 F HB2 3.060 -108 F HB3 3.260 -108 F CD1 131.040 -108 F HD1 7.230 -108 F CD2 131.040 -108 F HD2 7.230 -108 F CE1 132.000 -108 F HE1 6.710 -108 F CE2 132.000 -108 F HE2 6.710 -108 F CZ 130.120 -108 F HZ 6.660 -109 A CA 54.020 -109 A HA 4.360 -109 A C 178.220 -109 A CB 19.910 -109 A HB 1.600 -110 K H 7.420 -110 K N 115.290 -110 K CA 55.390 -110 K HA 4.420 -110 K C 173.570 -110 K CB 36.870 -110 K HB2 1.480 -110 K HB3 1.280 -110 K CG 25.430 -110 K HG2 1.090 -110 K HG3 0.760 -110 K CD 29.300 -110 K HD2 1.410 -110 K HD3 1.250 -110 K CE 42.160 -110 K HE2 2.770 -110 K HE3 2.590 -111 E H 8.140 -111 E N 122.930 -111 E CA 53.150 -111 E HA 5.710 -111 E C 174.970 -111 E CB 32.380 -111 E HB2 1.910 -111 E HB3 1.580 -111 E CG 35.600 -111 E HG2 2.060 -111 E HG3 1.950 -112 F H 8.820 -112 F N 119.440 -112 F CA 56.740 -112 F HA 4.890 -112 F C 176.160 -112 F CB 44.020 -112 F HB2 2.720 -112 F HB3 3.110 -112 F CD1 132.650 -112 F HD1 7.260 -112 F CD2 132.650 -112 F HD2 7.260 -112 F CE1 131.480 -112 F HE1 6.970 -112 F CE2 131.480 -112 F HE2 6.970 -112 F CZ 129.990 -112 F HZ 7.190 -113 V H 9.030 -113 V N 127.850 -113 V CA 62.890 -113 V HA 4.870 -113 V C 175.650 -113 V CB 32.260 -113 V HB 1.990 -113 V CG1 20.770 -113 V HG1 0.880 -113 V CG2 20.760 -113 V HG2 0.730 -114 I H 9.190 -114 I N 129.610 -114 I CA 60.930 -114 I HA 4.370 -114 I C 173.670 -114 I CB 42.950 -114 I HB 1.650 -114 I CG2 20.460 -114 I HG2 1.150 -114 I CG1 27.830 -114 I HG12 1.490 -114 I HG13 1.280 -114 I CD1 13.860 -114 I HD1 0.780 -115 S H 8.710 -115 S N 118.380 -115 S CA 57.480 -115 S HA 3.600 -115 S C 172.230 -115 S CB 66.350 -115 S HB2 3.380 -115 S HB3 3.380 -116 D H 7.300 -116 D N 123.610 -116 D CA 52.240 -116 D HA 4.940 -116 D C 177.600 -116 D CB 43.860 -116 D HB2 2.690 -116 D HB3 2.410 -117 R H 9.310 -117 R N 127.170 -117 R CA 59.610 -117 R HA 3.740 -117 R C 179.350 -117 R CB 30.350 -117 R HB2 1.750 -117 R HB3 1.630 -117 R CG 28.710 -117 R HG2 1.620 -117 R HG3 1.240 -117 R CD 42.810 -117 R HD2 3.020 -117 R HD3 2.860 -117 R NE 83.670 -117 R HE 6.990 -117 R CZ 160.300 -118 K H 8.790 -118 K N 121.790 -118 K CA 59.430 -118 K HA 3.990 -118 K C 179.610 -118 K CB 31.610 -118 K HB2 1.680 -118 K HB3 1.550 -118 K CG 25.050 -118 K HG2 1.330 -118 K HG3 1.270 -118 K CD 28.940 -118 K HD2 1.560 -118 K HD3 1.430 -118 K HE2 2.870 -118 K HE3 2.870 -119 E H 7.510 -119 E N 117.400 -119 E CA 56.640 -119 E HA 3.410 -119 E C 174.190 -119 E CB 29.550 -119 E HB2 2.040 -119 E HB3 2.000 -119 E CG 37.140 -119 E HG2 1.850 -119 E HG3 1.380 -120 L H 6.960 -120 L N 112.110 -120 L CA 53.710 -120 L HA 4.230 -120 L C 178.070 -120 L CB 43.920 -120 L HB2 1.630 -120 L HB3 1.410 -120 L CG 27.320 -120 L CD1 27.280 -120 L HD1 0.290 -120 L CD2 23.490 -120 L HD2 0.750 -120 L HG 1.540 -121 E H 6.760 -121 E N 117.440 -121 E CA 57.720 -121 E HA 3.900 -121 E C 177.900 -121 E CB 29.910 -121 E HB2 1.930 -121 E HB3 2.170 -121 E CG 36.720 -121 E HG2 2.490 -121 E HG3 2.280 -122 E H 8.940 -122 E N 126.550 -122 E CA 60.470 -122 E HA 3.410 -122 E C 178.250 -122 E CB 29.930 -122 E HB2 1.780 -122 E HB3 1.730 -122 E CG 36.270 -122 E HG2 1.850 -122 E HG3 1.760 -123 D H 8.660 -123 D N 115.620 -123 D CA 57.240 -123 D HA 4.170 -123 D C 179.090 -123 D CB 40.400 -123 D HB2 2.530 -123 D HB3 2.530 -124 F H 7.320 -124 F N 122.580 -124 F CA 61.160 -124 F HA 4.140 -124 F C 177.850 -124 F CB 38.820 -124 F HB2 3.150 -124 F HB3 3.110 -124 F CD1 131.490 -124 F HD1 7.240 -124 F CD2 131.490 -124 F HD2 7.240 -124 F CE1 130.430 -124 F HE1 6.970 -124 F CE2 130.430 -124 F HE2 6.970 -124 F CZ 130.220 -124 F HZ 6.750 -125 I H 7.710 -125 I N 120.940 -125 I CA 63.500 -125 I HA 3.020 -125 I C 178.830 -125 I CB 35.780 -125 I HB 1.360 -125 I CG2 17.420 -125 I HG2 -0.070 -125 I CG1 27.660 -125 I HG12 0.900 -125 I HG13 1.220 -125 I CD1 9.510 -125 I HD1 0.130 -126 R H 8.390 -126 R N 118.110 -126 R CA 60.610 -126 R HA 3.210 -126 R C 179.450 -126 R CB 30.220 -126 R HB2 1.630 -126 R HB3 1.580 -126 R CG 30.200 -126 R HG2 1.410 -126 R HG3 1.140 -126 R CD 43.470 -126 R HD2 3.120 -126 R HD3 3.050 -126 R NE 85.400 -126 R HE 7.050 -126 R CZ 160.150 -127 S H 7.460 -127 S N 115.140 -127 S CA 61.690 -127 S HA 3.970 -127 S C 177.480 -127 S CB 62.540 -127 S HB2 3.850 -127 S HB3 3.850 -128 E H 7.610 -128 E N 122.110 -128 E CA 58.570 -128 E HA 3.850 -128 E C 180.200 -128 E CB 30.470 -128 E HB2 2.010 -128 E HB3 1.810 -128 E CG 36.570 -128 E HG2 1.800 -128 E HG3 1.620 -129 L H 8.280 -129 L N 120.200 -129 L CA 57.320 -129 L HA 3.870 -129 L C 179.000 -129 L CB 41.690 -129 L HB2 1.700 -129 L HB3 1.130 -129 L CG 26.500 -129 L CD1 26.650 -129 L HD1 0.340 -129 L CD2 24.110 -129 L HD2 0.750 -129 L HG 1.670 -130 K H 7.530 -130 K N 119.380 -130 K CA 58.620 -130 K HA 3.920 -130 K C 178.230 -130 K CB 32.720 -130 K HB2 1.800 -130 K HB3 1.750 -130 K CG 25.250 -130 K HG2 1.440 -130 K HG3 1.310 -130 K CD 29.560 -130 K HD2 1.550 -130 K HD3 1.440 -130 K CE 42.260 -130 K HZ 2.820 -131 K H 7.260 -131 K N 118.560 -131 K CA 57.340 -131 K HA 4.100 -131 K C 177.180 -131 K CB 33.090 -131 K HB2 1.790 -131 K HB3 1.650 -131 K CG 25.060 -131 K HG2 1.550 -131 K HG3 1.550 -131 K CD 29.630 -131 K HD2 1.550 -131 K HD3 1.550 -132 A H 7.570 -132 A N 123.540 -132 A CA 52.660 -132 A HA 4.230 -132 A C 178.300 -132 A HB 1.350 -133 G H 8.070 -133 G N 108.330 -133 G CA 45.500 -133 G HA2 3.890 -133 G HA3 3.890 -133 G C 175.070 -134 G H 8.090 -134 G N 109.370 -134 G CA 45.340 -134 G HA2 3.950 -134 G HA3 3.900 -134 G C 174.320 -135 A H 8.130 -135 A N 124.190 -135 A CA 52.590 -135 A HA 4.190 -135 A C 177.720 -135 A CB 19.330 -135 A HB 1.200 -136 N H 8.230 -136 N N 117.960 -136 N CA 53.030 -136 N HA 4.610 -136 N C 175.350 -136 N CB 38.930 -136 N HB2 2.670 -136 N HB3 2.580 -136 N CG 177.730 -136 N ND2 113.400 -136 N HD21 7.430 -136 N HD22 6.770 -137 Y H 7.950 -137 Y N 121.390 -137 Y CA 58.170 -137 Y HA 4.410 -137 Y C 175.770 -137 Y CB 38.750 -137 Y HB2 2.940 -137 Y HB3 2.830 -137 Y CD1 131.940 -137 Y HD1 7.200 -137 Y CD2 131.940 -137 Y HD2 7.200 -137 Y CE1 118.440 -137 Y HE1 7.100 -137 Y CE2 118.440 -137 Y HE2 7.100 -138 D H 8.100 -138 D N 122.690 -138 D CA 54.070 -138 D HA 4.450 -138 D C 176.160 -138 D CB 41.280 -138 D HB2 2.560 -138 D HB3 2.470 -139 A H 7.960 -139 A N 124.890 -139 A CA 52.790 -139 A HA 4.150 -139 A C 178.090 -139 A CB 19.220 -139 A HB 1.280 -140 Q H 8.180 -140 Q N 119.350 -140 Q CA 55.890 -140 Q HA 4.250 -140 Q C 176.370 -140 Q CB 29.470 -140 Q HB2 2.050 -140 Q HB3 1.910 -140 Q CG 34.040 -140 Q HG2 2.260 -140 Q HG3 2.240 -140 Q CD 179.860 -140 Q NE2 111.470 -140 Q HE21 7.200 -140 Q HE22 6.540 -141 S H 8.100 -141 S N 117.650 -141 S HA 4.340 -141 S CB 64.160 -141 S HB2 3.750 -141 S HB3 3.750 -142 E H 7.890 -142 E HA 4.040 -142 E HB2 1.960 -142 E HB3 1.790 -142 E CG 36.500 -142 E HG2 2.110 -142 E HG3 1.960 - -S2 -12 0.880882558816 A -19 0.80310900223 D -50 0.912643214559 Q -54 0.856610284192 D -65 0.733095546102 T -104 0.880391366082 V -121 0.887665165264 E -130 0.844984153188 K -133 0.638815822096 G - -pH -6.00 diff --git a/train_model/shifts/A039_bmr6604.tab b/train_model/shifts/A039_bmr6604.tab deleted file mode 100644 index 688e84d..0000000 --- a/train_model/shifts/A039_bmr6604.tab +++ /dev/null @@ -1,1263 +0,0 @@ -DATA SEQUENCE QAEEWYFGKITRRESERLLLNPENPRGTFLVRESETTKGAYCLSVSDFDNAKGLNVKHYKIRKLDSGGFYITSRTQFSSLQQLVAYYSKHADGLCHRLTNVCPTSK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -3 Q HA 4.340 -3 Q HB2 2.010 -3 Q HB3 1.900 -3 Q HG2 2.260 -3 Q HG3 2.260 -3 Q HE21 6.790 -3 Q HE22 7.610 -3 Q C 174.780 -3 Q CA 55.780 -3 Q CB 29.390 -3 Q CG 33.490 -3 Q CD 181.940 -3 Q NE2 112.860 -4 A H 8.390 -4 A HA 4.240 -4 A HB 1.340 -4 A C 177.160 -4 A CA 52.180 -4 A CB 19.340 -4 A N 125.210 -5 E H 8.160 -5 E HA 3.980 -5 E HB2 0.740 -5 E HB3 0.750 -5 E HG2 2.070 -5 E HG3 1.980 -5 E C 177.880 -5 E CA 55.510 -5 E CB 28.800 -5 E CG 35.580 -5 E N 118.610 -6 E H 8.920 -6 E HA 3.920 -6 E HB2 2.010 -6 E HB3 1.920 -6 E HG2 2.340 -6 E HG3 2.270 -6 E C 175.440 -6 E CA 58.410 -6 E CB 28.980 -6 E CG 35.760 -6 E N 121.150 -7 W H 6.220 -7 W HA 4.620 -7 W HB2 3.750 -7 W HB3 3.000 -7 W HD1 7.530 -7 W HE1 10.720 -7 W HE3 7.470 -7 W HZ2 7.380 -7 W HZ3 6.770 -7 W HH2 6.770 -7 W C 175.490 -7 W CA 53.610 -7 W CB 30.770 -7 W CD1 130.510 -7 W CE3 122.800 -7 W CZ2 115.570 -7 W CZ3 121.260 -7 W CH2 125.240 -7 W N 109.120 -7 W NE1 132.750 -8 Y H 7.750 -8 Y HA 5.220 -8 Y HB2 2.940 -8 Y HB3 2.380 -8 Y HD1 7.090 -8 Y HD2 7.090 -8 Y HE1 6.860 -8 Y HE2 6.860 -8 Y C 175.020 -8 Y CA 58.370 -8 Y CB 37.420 -8 Y CD1 134.420 -8 Y CD2 134.420 -8 Y CE1 119.230 -8 Y CE2 119.230 -8 Y N 122.290 -9 F H 9.380 -9 F HA 4.450 -9 F HB2 2.770 -9 F HB3 3.190 -9 F HD1 7.260 -9 F HD2 7.260 -9 F HE1 7.330 -9 F HE2 7.330 -9 F HZ 7.400 -9 F CA 57.030 -9 F CB 40.260 -9 F CD1 132.030 -9 F CD2 132.030 -9 F CE1 132.980 -9 F CE2 132.980 -9 F CZ 130.600 -9 F N 129.350 -10 G H 5.610 -10 G HA2 3.870 -10 G HA3 3.580 -10 G C 174.120 -10 G CA 47.760 -10 G N 103.270 -11 K H 8.740 -11 K HA 4.410 -11 K HB2 2.010 -11 K HB3 1.680 -11 K HG2 1.370 -11 K HG3 1.440 -11 K HD2 1.710 -11 K HE2 3.060 -11 K C 175.380 -11 K CA 56.260 -11 K CB 31.220 -11 K CG 25.080 -11 K CD 29.490 -11 K CE 41.390 -11 K N 127.380 -12 I H 7.270 -12 I HA 4.710 -12 I HB 1.950 -12 I HG12 1.470 -12 I HG13 1.050 -12 I HG2 0.980 -12 I HD1 0.790 -12 I C 175.150 -12 I CA 59.760 -12 I CB 40.310 -12 I CG1 26.870 -12 I CG2 17.560 -12 I CD1 14.440 -12 I N 119.410 -13 T H 8.240 -13 T HA 4.090 -13 T HB 4.800 -13 T HG2 1.380 -13 T C 175.730 -13 T CA 61.180 -13 T CB 71.040 -13 T CG2 21.230 -13 T N 113.370 -14 R H 9.000 -14 R HA 3.860 -14 R HB2 1.950 -14 R HB3 1.720 -14 R HG2 0.480 -14 R HD2 2.880 -14 R HE 7.450 -14 R C 179.950 -14 R CA 60.330 -14 R CB 30.440 -14 R CG 26.820 -14 R CD 42.050 -14 R N 122.000 -14 R NE 84.490 -15 R H 8.940 -15 R HA 4.010 -15 R HB2 1.820 -15 R HB3 1.850 -15 R HG2 1.680 -15 R HG3 1.680 -15 R HD2 3.210 -15 R HD3 3.210 -15 R HE 7.180 -15 R C 178.940 -15 R CA 59.340 -15 R CB 29.930 -15 R CG 27.820 -15 R CD 43.040 -15 R N 119.230 -15 R NE 83.960 -16 E H 8.040 -16 E HA 4.300 -16 E HB2 2.170 -16 E HB3 1.970 -16 E HG2 2.330 -16 E HG3 2.270 -16 E C 178.800 -16 E CA 58.590 -16 E CB 29.380 -16 E CG 35.660 -16 E N 120.710 -17 S H 8.480 -17 S HA 3.920 -17 S HB2 3.830 -17 S HB3 3.890 -17 S C 175.330 -17 S CA 62.030 -17 S CB 63.130 -17 S N 114.980 -18 E H 7.800 -18 E HA 3.870 -18 E HB2 2.210 -18 E HB3 2.030 -18 E HG2 2.870 -18 E HG3 1.960 -18 E CA 60.170 -18 E CB 28.290 -18 E CG 37.670 -18 E N 120.790 -19 R H 7.750 -19 R HA 3.900 -19 R HB2 2.030 -19 R HB3 1.850 -19 R HG2 1.680 -19 R HG3 1.490 -19 R HD2 3.330 -19 R HD3 3.090 -19 R HE 7.860 -19 R C 179.720 -19 R CA 59.290 -19 R CB 30.130 -19 R CG 27.140 -19 R CD 42.490 -19 R N 118.590 -19 R NE 82.630 -20 L H 7.620 -20 L HA 3.940 -20 L HB2 1.710 -20 L HB3 1.320 -20 L HG 1.770 -20 L HD1 0.850 -20 L HD2 0.810 -20 L C 180.120 -20 L CA 57.010 -20 L CB 43.260 -20 L CG 27.220 -20 L CD1 22.460 -20 L CD2 26.260 -20 L N 115.660 -21 L H 8.060 -21 L HA 3.870 -21 L HB2 1.760 -21 L HB3 1.070 -21 L HG 1.680 -21 L HD1 0.600 -21 L HD2 0.560 -21 L C 179.080 -21 L CA 57.010 -21 L CB 43.500 -21 L CG 27.730 -21 L CD1 23.480 -21 L CD2 27.580 -21 L N 117.920 -22 L H 8.050 -22 L HA 4.210 -22 L HB2 1.800 -22 L HB3 1.570 -22 L HG 1.600 -22 L HD1 0.790 -22 L HD2 0.710 -22 L C 175.160 -22 L CA 55.060 -22 L CB 40.450 -22 L CG 26.030 -22 L CD1 25.600 -22 L CD2 22.530 -22 L N 118.480 -23 N H 6.580 -23 N HA 4.710 -23 N HB2 2.900 -23 N HB3 2.900 -23 N HD21 7.030 -23 N HD22 7.610 -23 N CA 51.680 -23 N CB 39.370 -23 N CG 178.390 -23 N N 119.270 -23 N ND2 112.800 -24 P HA 4.330 -24 P HB2 2.300 -24 P HB3 2.030 -24 P HG2 2.040 -24 P HG3 1.970 -24 P HD2 3.950 -24 P HD3 3.830 -24 P C 177.220 -24 P CA 62.650 -24 P CB 32.170 -24 P CG 26.920 -24 P CD 51.320 -25 E H 8.110 -25 E HA 4.150 -25 E HB2 2.090 -25 E HB3 1.790 -25 E HG2 2.330 -25 E HG3 2.230 -25 E C 177.360 -25 E CA 56.430 -25 E CB 29.290 -25 E CG 36.140 -25 E N 115.910 -26 N H 7.910 -26 N HA 4.920 -26 N HB2 3.080 -26 N HB3 2.950 -26 N HD21 6.270 -26 N HD22 7.140 -26 N CA 50.700 -26 N CB 37.250 -26 N CG 176.970 -26 N N 118.940 -26 N ND2 109.790 -27 P HA 4.520 -27 P HB2 2.260 -27 P HB3 1.840 -27 P HG2 1.940 -27 P HG3 1.730 -27 P HD2 3.910 -27 P HD3 3.730 -27 P C 176.670 -27 P CA 61.370 -27 P CB 32.630 -27 P CG 27.050 -27 P CD 50.690 -28 R H 8.470 -28 R HA 3.850 -28 R HB2 1.480 -28 R HB3 1.270 -28 R HG2 1.680 -28 R HG3 1.220 -28 R HD2 3.170 -28 R HD3 3.070 -28 R HE 7.290 -28 R C 177.420 -28 R CA 57.860 -28 R CB 30.240 -28 R CG 26.920 -28 R CD 44.010 -28 R N 121.190 -28 R NE 84.090 -29 G H 8.640 -29 G HA2 4.460 -29 G HA3 3.430 -29 G C 174.620 -29 G CA 45.610 -29 G N 112.990 -30 T H 7.840 -30 T HA 5.470 -30 T HB 4.110 -30 T HG2 1.070 -30 T C 174.590 -30 T CA 64.190 -30 T CB 67.410 -30 T CG2 21.320 -30 T N 121.930 -31 F H 8.510 -31 F HA 6.290 -31 F HB2 3.030 -31 F HB3 2.920 -31 F HD1 7.570 -31 F HD2 7.570 -31 F C 172.350 -31 F CA 55.930 -31 F CB 45.190 -31 F CD1 135.030 -31 F CD2 135.030 -31 F N 120.480 -32 L H 8.780 -32 L HA 4.680 -32 L HB2 1.360 -32 L HB3 1.350 -32 L HG 1.650 -32 L HD1 0.630 -32 L HD2 0.150 -32 L C 174.760 -32 L CA 54.190 -32 L CB 45.870 -32 L CG 24.340 -32 L CD1 25.460 -32 L CD2 26.920 -32 L N 112.550 -33 V H 9.270 -33 V HA 5.660 -33 V HB 2.570 -33 V HG1 1.290 -33 V HG2 1.010 -33 V C 173.410 -33 V CA 60.470 -33 V CB 34.250 -33 V CG1 22.210 -33 V CG2 22.630 -33 V N 119.220 -34 R H 9.300 -34 R HA 5.280 -34 R HB2 1.400 -34 R HB3 2.220 -34 R HG2 1.480 -34 R HG3 1.560 -34 R HD2 2.750 -34 R HD3 3.280 -34 R HE 6.420 -34 R C 175.990 -34 R CA 52.570 -34 R CB 34.530 -34 R CG 26.460 -34 R CD 43.900 -34 R N 122.260 -34 R NE 82.420 -35 E H 8.500 -35 E HA 4.400 -35 E HB2 1.800 -35 E HB3 2.080 -35 E HG2 2.440 -35 E HG3 2.260 -35 E C 177.590 -35 E CA 57.860 -35 E CB 30.490 -35 E CG 36.800 -35 E N 119.670 -36 S H 7.970 -36 S HA 4.710 -36 S HB2 4.060 -36 S HB3 3.500 -36 S C 175.690 -36 S CA 57.360 -36 S CB 64.020 -36 S N 116.000 -37 E H 10.690 -37 E HA 4.290 -37 E HB2 2.270 -37 E HB3 2.280 -37 E HG2 2.460 -37 E HG3 2.290 -37 E C 178.590 -37 E CA 58.330 -37 E CB 31.020 -37 E CG 36.790 -37 E N 130.350 -38 T H 8.180 -38 T HA 4.240 -38 T HB 4.190 -38 T HG2 1.260 -38 T CA 63.700 -38 T CB 70.380 -38 T CG2 21.530 -38 T N 109.080 -39 T H 7.750 -39 T HA 4.460 -39 T HB 3.770 -39 T HG2 1.090 -39 T C 173.200 -39 T CA 61.140 -39 T CB 69.670 -39 T CG2 21.530 -39 T N 118.720 -40 K H 8.510 -40 K HA 4.150 -40 K HB2 1.780 -40 K HB3 1.700 -40 K HG2 1.410 -40 K HG3 1.510 -40 K HD2 1.660 -40 K HD3 1.660 -40 K HE2 3.000 -40 K HE3 3.050 -40 K C 178.240 -40 K CA 57.460 -40 K CB 31.640 -40 K CG 24.640 -40 K CD 28.230 -40 K CE 40.660 -40 K N 127.180 -41 G H 8.820 -41 G HA2 4.200 -41 G HA3 3.680 -41 G C 173.190 -41 G CA 45.380 -41 G N 113.560 -42 A H 7.480 -42 A HA 4.950 -42 A HB 1.460 -42 A C 176.610 -42 A CA 49.880 -42 A CB 20.030 -42 A N 119.700 -43 Y H 8.810 -43 Y HA 5.280 -43 Y HB2 3.250 -43 Y HB3 2.710 -43 Y HD1 7.090 -43 Y HD2 7.090 -43 Y HE1 7.200 -43 Y HE2 7.200 -43 Y C 174.650 -43 Y CA 56.740 -43 Y CB 42.350 -43 Y CD1 133.640 -43 Y CD2 133.640 -43 Y CE1 119.830 -43 Y CE2 119.830 -43 Y N 117.590 -44 C H 9.750 -44 C HA 5.520 -44 C HB2 2.630 -44 C HB3 2.910 -44 C C 172.160 -44 C CA 56.830 -44 C CB 30.270 -44 C N 118.850 -45 L H 9.620 -45 L HA 5.300 -45 L HB2 2.140 -45 L HB3 1.300 -45 L HG 1.570 -45 L HD1 0.800 -45 L HD2 0.470 -45 L C 174.510 -45 L CA 53.320 -45 L CB 45.080 -45 L CG 27.050 -45 L CD1 24.500 -45 L CD2 26.700 -45 L N 129.780 -46 S H 9.080 -46 S HA 5.470 -46 S HB2 3.480 -46 S HB3 3.430 -46 S C 172.750 -46 S CA 58.800 -46 S CB 64.930 -46 S N 126.930 -47 V H 8.960 -47 V HA 5.200 -47 V HB 1.920 -47 V HG1 0.990 -47 V HG2 0.930 -47 V C 174.840 -47 V CA 59.710 -47 V CB 36.740 -47 V CG1 20.680 -47 V CG2 21.280 -47 V N 122.690 -48 S H 9.740 -48 S HA 4.620 -48 S HB2 3.820 -48 S HB3 4.020 -48 S C 172.880 -48 S CA 58.550 -48 S CB 64.530 -48 S N 122.920 -49 D H 9.130 -49 D HA 5.120 -49 D HB2 2.670 -49 D HB3 2.470 -49 D C 174.680 -49 D CA 52.190 -49 D CB 45.440 -49 D N 122.630 -50 F H 8.050 -50 F HA 4.750 -50 F HB2 2.620 -50 F HB3 2.980 -50 F HD1 6.980 -50 F HD2 6.980 -50 F HE1 7.350 -50 F HE2 7.350 -50 F HZ 7.500 -50 F C 173.670 -50 F CA 57.840 -50 F CB 43.080 -50 F CD1 132.130 -50 F CD2 132.130 -50 F CE1 132.700 -50 F CE2 132.700 -50 F CZ 130.160 -50 F N 119.330 -51 D H 7.050 -51 D HA 4.530 -51 D HB2 2.760 -51 D HB3 2.580 -51 D C 174.880 -51 D CA 52.640 -51 D CB 44.140 -51 D N 123.590 -52 N H 8.570 -52 N HA 4.780 -52 N HB2 4.310 -52 N HB3 2.800 -52 N HD21 6.980 -52 N HD22 7.660 -52 N C 175.430 -52 N CA 55.800 -52 N CB 38.490 -52 N CG 178.290 -52 N N 117.410 -52 N ND2 112.930 -53 A H 8.360 -53 A HA 4.420 -53 A HB 1.400 -53 A C 179.010 -53 A CA 53.540 -53 A CB 19.740 -53 A N 121.150 -54 K H 8.660 -54 K HA 4.210 -54 K HB2 1.670 -54 K HB3 1.590 -54 K HG2 1.400 -54 K HG3 1.400 -54 K HD2 1.520 -54 K HD3 1.520 -54 K HE2 2.900 -54 K HE3 2.900 -54 K C 177.280 -54 K CA 56.310 -54 K CB 34.040 -54 K CG 24.600 -54 K CD 29.570 -54 K CE 42.290 -54 K N 116.390 -55 G H 7.840 -55 G HA2 4.020 -55 G HA3 3.300 -55 G C 174.570 -55 G CA 44.680 -55 G N 108.430 -56 L H 8.590 -56 L HA 4.800 -56 L HB2 1.750 -56 L HB3 1.660 -56 L HG 1.780 -56 L HD1 1.090 -56 L HD2 1.010 -56 L C 176.470 -56 L CA 55.970 -56 L CB 42.730 -56 L CG 27.140 -56 L CD1 24.500 -56 L CD2 24.500 -56 L N 125.900 -57 N H 8.670 -57 N HA 4.770 -57 N HB2 2.560 -57 N HB3 2.570 -57 N HD21 7.130 -57 N HD22 7.170 -57 N C 170.830 -57 N CA 52.540 -57 N CB 42.090 -57 N CG 177.810 -57 N N 119.720 -57 N ND2 113.700 -58 V H 8.490 -58 V HA 4.570 -58 V HB 1.620 -58 V HG1 0.760 -58 V HG2 0.200 -58 V C 174.780 -58 V CA 60.270 -58 V CB 34.240 -58 V CG1 23.240 -58 V CG2 21.910 -58 V N 119.240 -59 K H 8.800 -59 K HA 4.370 -59 K HB2 1.740 -59 K HB3 1.300 -59 K HG2 1.450 -59 K HG3 1.320 -59 K HD2 1.600 -59 K HD3 1.670 -59 K HE2 2.880 -59 K HE3 2.700 -59 K C 173.770 -59 K CA 54.490 -59 K CB 36.220 -59 K CG 26.770 -59 K CD 28.990 -59 K CE 42.710 -59 K N 126.790 -60 H H 8.380 -60 H HA 5.250 -60 H HB2 2.730 -60 H HB3 2.600 -60 H HD2 6.950 -60 H HE1 7.680 -60 H C 173.990 -60 H CA 54.530 -60 H CB 33.680 -60 H CD2 121.380 -60 H CE1 139.760 -60 H N 119.530 -61 Y H 9.750 -61 Y HA 5.060 -61 Y HB2 3.100 -61 Y HB3 2.870 -61 Y HD1 7.070 -61 Y HD2 7.070 -61 Y HE1 6.690 -61 Y HE2 6.690 -61 Y C 175.320 -61 Y CA 56.440 -61 Y CB 40.730 -61 Y CD1 134.970 -61 Y CD2 134.970 -61 Y CE1 119.160 -61 Y CE2 119.160 -61 Y N 122.310 -62 K H 9.560 -62 K HA 4.320 -62 K HB2 1.610 -62 K HB3 1.180 -62 K HG2 1.160 -62 K HG3 0.890 -62 K HD2 1.200 -62 K HD3 1.340 -62 K HE2 2.830 -62 K HE3 2.910 -62 K C 175.290 -62 K CA 57.030 -62 K CB 31.820 -62 K CG 24.230 -62 K CD 27.010 -62 K CE 39.440 -62 K N 125.430 -63 I H 8.800 -63 I HA 4.380 -63 I HB 1.760 -63 I HG12 1.730 -63 I HG13 1.730 -63 I HG2 0.940 -63 I HD1 0.820 -63 I C 175.330 -63 I CA 60.280 -63 I CB 39.210 -63 I CG1 26.780 -63 I CG2 18.290 -63 I CD1 15.510 -63 I N 126.760 -64 R H 8.390 -64 R HA 4.530 -64 R HB2 1.440 -64 R HB3 0.660 -64 R HG2 1.420 -64 R HG3 1.420 -64 R HD2 3.060 -64 R HD3 3.060 -64 R HE 7.210 -64 R C 174.160 -64 R CA 54.550 -64 R CB 32.090 -64 R CG 28.240 -64 R CD 43.250 -64 R N 126.150 -64 R NE 84.750 -65 K H 8.380 -65 K HA 4.960 -65 K HB2 1.510 -65 K HB3 1.770 -65 K HG2 0.890 -65 K HG3 1.200 -65 K HD2 1.300 -65 K HD3 1.500 -65 K HE2 2.900 -65 K HE3 2.830 -65 K C 177.390 -65 K CA 54.240 -65 K CB 34.990 -65 K CG 24.020 -65 K CD 28.450 -65 K CE 41.910 -65 K N 118.970 -66 L H 8.540 -66 L HA 4.570 -66 L HB2 1.600 -66 L HB3 1.500 -66 L HG 1.580 -66 L HD1 0.810 -66 L HD2 0.770 -66 L C 178.920 -66 L CA 54.010 -66 L CB 43.420 -66 L CG 25.820 -66 L CD1 23.630 -66 L CD2 23.630 -66 L N 127.020 -67 D H 9.020 -67 D HA 4.800 -67 D HB2 4.330 -67 D HB3 2.700 -67 D C 177.250 -67 D CA 57.090 -67 D CB 39.990 -67 D N 124.410 -68 S H 7.780 -68 S HA 4.370 -68 S HB2 4.100 -68 S HB3 3.850 -68 S C 174.760 -68 S CA 57.910 -68 S CB 63.030 -68 S N 109.950 -69 G H 7.600 -69 G HA2 4.330 -69 G HA3 3.690 -69 G C 173.200 -69 G CA 45.110 -69 G N 109.700 -70 G H 7.750 -70 G HA2 4.270 -70 G HA3 4.070 -70 G C 172.450 -70 G CA 44.760 -70 G N 108.420 -71 F H 9.160 -71 F HA 5.820 -71 F HB2 2.900 -71 F HB3 2.590 -71 F HD1 7.000 -71 F HD2 7.000 -71 F HE1 7.450 -71 F HE2 7.450 -71 F HZ 7.340 -71 F C 176.530 -71 F CA 56.760 -71 F CB 44.560 -71 F CD1 132.490 -71 F CD2 132.490 -71 F CE1 132.480 -71 F CE2 132.480 -71 F CZ 131.900 -71 F N 115.940 -72 Y H 8.950 -72 Y HA 5.180 -72 Y HB2 3.250 -72 Y HB3 3.040 -72 Y HD1 6.550 -72 Y HD2 6.550 -72 Y HE1 6.590 -72 Y HE2 6.590 -72 Y C 172.440 -72 Y CA 57.990 -72 Y CB 40.790 -72 Y CD1 134.440 -72 Y CD2 134.440 -72 Y CE1 118.610 -72 Y CE2 118.610 -72 Y N 114.390 -73 I H 9.710 -73 I HA 4.710 -73 I HB 1.740 -73 I HG12 1.000 -73 I HG13 1.720 -73 I HG2 0.480 -73 I HD1 1.070 -73 I C 177.290 -73 I CA 63.090 -73 I CB 40.180 -73 I CG1 28.680 -73 I CG2 14.110 -73 I CD1 17.600 -73 I N 118.910 -74 T H 8.990 -74 T HA 5.180 -74 T HB 4.280 -74 T HG2 1.450 -74 T C 174.690 -74 T CA 58.520 -74 T CB 70.310 -74 T CG2 20.340 -74 T N 115.730 -75 S H 8.950 -75 S HA 3.050 -75 S HB2 3.590 -75 S HB3 3.500 -75 S C 174.740 -75 S CA 61.130 -75 S CB 62.380 -75 S N 123.130 -76 R H 7.600 -76 R HA 4.220 -76 R HB2 1.810 -76 R HB3 1.820 -76 R HG2 1.690 -76 R HG3 1.690 -76 R HD2 3.150 -76 R HD3 3.150 -76 R HE 7.260 -76 R C 176.040 -76 R CA 57.470 -76 R CB 29.960 -76 R CG 26.940 -76 R CD 43.250 -76 R N 117.020 -76 R NE 81.990 -77 T H 7.770 -77 T HA 4.200 -77 T HB 3.700 -77 T HG2 0.680 -77 T C 171.080 -77 T CA 61.600 -77 T CB 70.080 -77 T CG2 22.820 -77 T N 117.990 -78 Q H 8.000 -78 Q HA 4.980 -78 Q HB2 1.850 -78 Q HB3 1.700 -78 Q HG2 2.180 -78 Q HG3 1.900 -78 Q HE21 6.400 -78 Q HE22 7.290 -78 Q C 175.060 -78 Q CA 53.380 -78 Q CB 31.150 -78 Q CG 33.060 -78 Q CD 180.540 -78 Q N 121.790 -78 Q NE2 110.010 -79 F H 9.050 -79 F HA 5.090 -79 F HB2 3.510 -79 F HB3 2.730 -79 F HD1 7.240 -79 F HD2 7.240 -79 F HE1 7.090 -79 F HE2 7.090 -79 F C 176.440 -79 F CA 56.340 -79 F CB 44.650 -79 F CD1 133.930 -79 F CD2 133.930 -79 F CE1 131.520 -79 F CE2 131.520 -79 F N 115.930 -80 S H 9.220 -80 S HA 4.620 -80 S HB2 4.120 -80 S HB3 4.060 -80 S C 174.060 -80 S CA 59.640 -80 S CB 63.590 -80 S N 115.070 -81 S H 7.600 -81 S HA 4.940 -81 S HB2 4.340 -81 S HB3 4.080 -81 S C 173.920 -81 S CA 56.460 -81 S CB 66.400 -81 S N 110.530 -82 L H 8.750 -82 L HA 3.660 -82 L HB2 1.640 -82 L HB3 1.140 -82 L HG 0.680 -82 L HD1 0.160 -82 L HD2 0.170 -82 L C 178.100 -82 L CA 56.750 -82 L CB 41.670 -82 L CG 26.260 -82 L CD1 23.190 -82 L CD2 24.070 -82 L N 120.940 -83 Q H 8.810 -83 Q HA 4.020 -83 Q HB2 2.190 -83 Q HB3 2.390 -83 Q HG2 2.690 -83 Q HG3 2.610 -83 Q HE21 6.940 -83 Q HE22 7.740 -83 Q CA 59.680 -83 Q CB 27.520 -83 Q CG 33.940 -83 Q CD 178.270 -83 Q N 117.480 -83 Q NE2 112.560 -84 Q H 7.750 -84 Q HA 3.980 -84 Q HB2 2.380 -84 Q HB3 2.250 -84 Q HG2 2.630 -84 Q HG3 2.530 -84 Q HE21 7.030 -84 Q HE22 7.670 -84 Q C 177.550 -84 Q CA 59.130 -84 Q CB 30.030 -84 Q CG 34.670 -84 Q CD 178.210 -84 Q N 118.410 -84 Q NE2 112.560 -85 L H 6.950 -85 L HA 2.000 -85 L HB2 1.740 -85 L HB3 1.160 -85 L HG 1.490 -85 L HD1 0.950 -85 L HD2 0.600 -85 L C 178.580 -85 L CA 58.680 -85 L CB 41.910 -85 L CG 26.990 -85 L CD1 28.010 -85 L CD2 23.630 -85 L N 122.940 -86 V H 7.850 -86 V HA 2.830 -86 V HB 1.250 -86 V HG1 -0.370 -86 V HG2 0.010 -86 V C 178.600 -86 V CA 66.240 -86 V CB 31.660 -86 V CG1 21.310 -86 V CG2 20.970 -86 V N 118.790 -87 A H 7.920 -87 A HA 3.920 -87 A HB 1.440 -87 A CA 54.960 -87 A CB 18.070 -87 A N 121.550 -88 Y H 7.740 -88 Y HA 4.050 -88 Y HB2 3.030 -88 Y HB3 2.700 -88 Y HD1 7.080 -88 Y HD2 7.080 -88 Y HE1 6.600 -88 Y HE2 6.600 -88 Y C 178.620 -88 Y CA 62.160 -88 Y CB 39.710 -88 Y CD1 134.700 -88 Y CD2 134.700 -88 Y CE1 118.850 -88 Y CE2 118.850 -88 Y N 118.720 -89 Y H 7.800 -89 Y HA 5.080 -89 Y HB2 3.170 -89 Y HB3 2.310 -89 Y HD1 7.370 -89 Y HD2 7.370 -89 Y HE1 6.950 -89 Y HE2 6.950 -89 Y C 176.690 -89 Y CA 60.260 -89 Y CB 37.400 -89 Y CD1 135.380 -89 Y CD2 135.380 -89 Y CE1 118.280 -89 Y CE2 118.280 -89 Y N 117.140 -90 S H 7.460 -90 S HA 4.970 -90 S HB2 3.890 -90 S HB3 3.840 -90 S C 174.340 -90 S CA 60.210 -90 S CB 62.810 -90 S N 113.480 -91 K H 7.170 -91 K HA 4.120 -91 K HB2 1.180 -91 K HB3 1.390 -91 K HG2 1.270 -91 K HG3 1.090 -91 K HD2 1.500 -91 K HD3 1.280 -91 K HE2 2.900 -91 K HE3 2.820 -91 K C 176.220 -91 K CA 56.430 -91 K CB 34.150 -91 K CG 23.890 -91 K CD 29.340 -91 K CE 42.140 -91 K N 119.630 -92 H H 7.640 -92 H HA 4.580 -92 H HB2 2.470 -92 H HB3 3.020 -92 H HD2 6.680 -92 H HE1 7.980 -92 H C 172.330 -92 H CA 52.710 -92 H CB 29.920 -92 H CD2 122.170 -92 H CE1 137.120 -92 H N 114.740 -93 A H 8.720 -93 A HA 3.940 -93 A HB 1.250 -93 A C 177.360 -93 A CA 55.720 -93 A CB 18.040 -93 A N 123.850 -94 D H 8.360 -94 D HA 4.240 -94 D HB2 3.350 -94 D HB3 2.160 -94 D C 174.940 -94 D CA 53.980 -94 D CB 41.220 -94 D N 111.380 -95 G H 8.250 -95 G HA2 4.640 -95 G HA3 3.570 -95 G C 176.150 -95 G CA 45.200 -95 G N 104.190 -96 L H 8.140 -96 L HA 3.860 -96 L HB2 1.660 -96 L HB3 1.210 -96 L HG 1.440 -96 L HD1 -0.050 -96 L C 176.860 -96 L CA 55.520 -96 L CB 43.100 -96 L CG 31.060 -96 L N 120.690 -97 C H 7.560 -97 C HA 4.270 -97 C HB2 2.990 -97 C HB3 3.370 -97 C C 173.260 -97 C CA 58.390 -97 C CB 27.840 -97 C N 115.740 -98 H H 7.240 -98 H HA 4.220 -98 H HB2 3.440 -98 H HB3 2.510 -98 H HD2 7.380 -98 H HE1 8.370 -98 H C 174.670 -98 H CA 55.670 -98 H CB 31.300 -98 H CE1 137.630 -98 H N 116.870 -99 R H 7.940 -99 R HA 4.130 -99 R HB2 1.420 -99 R HB3 1.510 -99 R HG2 1.200 -99 R HG3 1.320 -99 R HD2 2.820 -99 R HD3 3.000 -99 R HE 6.990 -99 R C 176.520 -99 R CA 56.440 -99 R CB 30.920 -99 R CG 27.260 -99 R CD 43.560 -99 R N 118.990 -99 R NE 82.660 -100 L H 8.180 -100 L HA 4.420 -100 L HB2 1.240 -100 L HB3 0.450 -100 L HG 1.180 -100 L HD1 0.400 -100 L HD2 -0.120 -100 L C 177.660 -100 L CA 54.640 -100 L CB 38.550 -100 L CG 25.830 -100 L CD1 21.530 -100 L CD2 24.490 -100 L N 124.000 -101 T H 8.650 -101 T HA 4.470 -101 T HB 4.340 -101 T HG2 1.330 -101 T C 175.340 -101 T CA 60.840 -101 T CB 69.320 -101 T CG2 20.940 -101 T N 112.900 -102 N H 7.750 -102 N HA 4.830 -102 N HB2 2.770 -102 N HB3 2.700 -102 N HD21 7.070 -102 N HD22 7.440 -102 N C 173.120 -102 N CA 52.610 -102 N CB 40.190 -102 N CG 178.140 -102 N N 120.910 -102 N ND2 113.280 -103 V H 8.510 -103 V HA 3.170 -103 V HB 1.840 -103 V HG1 1.120 -103 V HG2 0.860 -103 V C 175.810 -103 V CA 62.640 -103 V CB 31.650 -103 V CG1 22.840 -103 V CG2 22.380 -103 V N 122.790 -104 C H 8.300 -104 C HA 4.030 -104 C HB2 2.700 -104 C HB3 1.940 -104 C CA 58.250 -104 C CB 28.120 -104 C N 128.330 -105 P HA 4.680 -105 P HB2 2.380 -105 P HB3 1.980 -105 P HG2 2.100 -105 P HG3 2.050 -105 P HD2 3.920 -105 P HD3 3.890 -105 P C 177.440 -105 P CA 62.970 -105 P CB 32.600 -105 P CG 27.410 -105 P CD 51.960 -106 T H 8.130 -106 T HA 4.450 -106 T HB 4.210 -106 T HG2 1.200 -106 T C 174.700 -106 T CA 61.320 -106 T CB 69.890 -106 T CG2 21.720 -106 T N 111.610 -107 S H 8.110 -107 S HA 4.480 -107 S HB2 4.250 -107 S HB3 3.880 -107 S C 173.670 -107 S CA 59.970 -107 S CB 64.000 -107 S N 115.930 -108 K H 8.040 -108 K HA 4.200 -108 K HB2 1.790 -108 K HB3 1.700 -108 K HG2 1.430 -108 K HG3 1.380 -108 K HD2 1.500 -108 K HD3 1.430 -108 K HE2 2.990 -108 K HE3 2.830 -108 K CA 57.830 -108 K CB 33.680 -108 K CG 24.180 -108 K CD 30.830 -108 K CE 41.750 -108 K N 127.780 - -S2 -16 0.852918710112 E -20 0.898429512269 L -35 0.736148304609 E -46 0.890951377855 S -49 0.82486288384 D - -pH -6.00 diff --git a/train_model/shifts/A040_bmr5358.tab b/train_model/shifts/A040_bmr5358.tab deleted file mode 100644 index c65b52b..0000000 --- a/train_model/shifts/A040_bmr5358.tab +++ /dev/null @@ -1,262 +0,0 @@ -DATA SEQUENCE PDFCLEPPYTGPCKARIIRYFYNAKAGLCQTFVYGGCRAKRNNFKSAEDCMRTCGGA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -2 P C 177.470 -2 P CA 62.550 -2 P HA 4.420 -3 D N 123.540 -3 D H 8.740 -3 D C 179.870 -3 D CA 56.850 -3 D HA 4.380 -4 F N 116.540 -4 F H 7.890 -4 F C 177.370 -4 F CA 58.650 -4 F HA 4.700 -5 C N 121.240 -5 C H 7.510 -5 C C 173.170 -5 C CA 57.350 -5 C HA 4.460 -6 L N 113.940 -6 L H 7.660 -6 L C 178.370 -6 L CA 54.250 -6 L HA 4.610 -7 E H 7.590 -7 E C 174.770 -7 E CA 54.450 -7 E HA 4.680 -8 P C 174.470 -8 P CA 61.350 -8 P HA 4.740 -9 P C 175.870 -9 P CA 62.150 -9 P HA 3.840 -10 Y N 123.440 -10 Y H 7.880 -10 Y C 175.070 -10 Y CA 56.050 -10 Y HA 5.030 -11 T N 128.740 -11 T H 9.050 -11 T CA 66.850 -11 T HA 4.720 -12 G H 7.340 -12 G CA 45.550 -13 P C 179.370 -13 P CA 63.750 -13 P HA 5.100 -14 C N 118.640 -14 C H 8.560 -14 C C 175.170 -14 C CA 60.550 -15 K N 118.140 -15 K H 6.760 -15 K C 178.070 -15 K CA 57.850 -15 K HA 4.670 -16 A N 125.640 -16 A H 9.350 -16 A C 174.870 -16 A CA 52.250 -17 R N 118.440 -17 R H 8.550 -17 R C 173.070 -17 R CA 54.650 -18 I N 123.340 -18 I H 8.130 -18 I C 175.970 -18 I CA 59.850 -18 I HA 4.690 -19 I N 127.440 -19 I H 8.280 -19 I C 176.170 -19 I CA 61.150 -19 I HA 4.220 -20 R N 130.340 -20 R H 8.360 -20 R C 173.270 -20 R CA 51.450 -20 R HA 4.260 -21 Y N 115.340 -21 Y H 9.230 -21 Y C 175.570 -21 Y CA 56.950 -21 Y HA 5.780 -22 F N 120.040 -22 F H 9.860 -22 F C 172.870 -22 F CA 54.650 -22 F HA 5.350 -23 Y N 125.240 -23 Y H 10.610 -23 Y C 173.670 -23 Y CA 59.350 -23 Y HA 4.420 -24 N N 125.540 -24 N H 7.810 -24 N C 175.270 -24 N CA 50.250 -24 N HA 4.690 -25 A N 126.540 -25 A H 8.850 -25 A C 179.370 -25 A CA 54.450 -25 A HA 3.870 -26 K N 117.040 -26 K H 7.980 -26 K C 177.570 -26 K CA 58.250 -26 K HA 4.140 -27 A N 118.540 -27 A H 6.880 -27 A C 177.970 -27 A CA 51.450 -27 A HA 4.380 -28 G N 106.640 -28 G H 8.210 -28 G C 173.570 -28 G CA 45.450 -29 L N 114.540 -29 L H 6.880 -29 L C 175.570 -29 L CA 53.350 -29 L HA 4.850 -30 C N 117.740 -30 C H 8.440 -30 C C 173.770 -30 C CA 57.450 -31 Q N 123.040 -31 Q H 8.830 -31 Q C 174.170 -31 Q CA 53.550 -32 T N 108.540 -32 T H 8.130 -32 T C 175.270 -32 T CA 60.150 -32 T HA 5.360 -33 F N 118.840 -33 F H 9.380 -33 F C 171.770 -33 F CA 55.150 -33 F HA 4.960 -34 V N 117.540 -34 V H 8.450 -34 V C 172.870 -34 V CA 62.550 -34 V HA 3.940 -35 Y N 130.240 -35 Y H 9.550 -36 G N 115.240 -36 G H 9.020 -37 G N 97.840 -37 G H 4.400 -37 G C 173.070 -38 C N 115.540 -38 C H 8.050 -38 C C 173.570 -38 C CA 55.050 -38 C HA 4.900 -39 R N 113.240 -39 R H 9.350 -39 R C 174.470 -39 R CA 56.550 -39 R HA 4.030 -40 A N 117.440 -40 A H 7.400 -40 A C 180.170 -40 A CA 53.350 -41 K N 120.940 -41 K H 8.340 -41 K C 176.670 -41 K CA 54.950 -41 K HA 4.540 -42 R N 115.740 -42 R H 8.410 -42 R C 177.770 -42 R CA 58.450 -42 R HA 3.750 -43 N N 116.340 -43 N H 7.310 -43 N C 174.670 -43 N CA 50.550 -44 N N 120.840 -44 N H 6.870 -44 N C 174.170 -44 N CA 53.550 -45 F N 122.540 -45 F H 10.020 -45 F C 176.470 -45 F CA 55.750 -45 F HA 5.240 -46 K N 120.440 -46 K H 10.010 -46 K C 175.970 -46 K CA 57.950 -46 K HA 4.490 -47 S N 108.740 -47 S H 7.540 -47 S C 173.370 -47 S CA 55.850 -47 S HA 4.610 -48 A N 125.540 -48 A H 8.230 -48 A C 179.470 -48 A CA 54.850 -48 A HA 3.220 -49 E N 117.740 -49 E H 8.680 -49 E C 179.370 -49 E CA 59.950 -49 E HA 3.940 -50 D N 120.240 -50 D H 7.920 -50 D C 177.770 -50 D CA 57.050 -50 D HA 4.370 -51 C N 119.640 -51 C H 7.040 -51 C C 175.370 -51 C CA 58.350 -51 C HA 1.790 -52 M N 121.040 -52 M C 180.170 -52 M CA 56.150 -52 M HA 4.260 -53 R N 121.240 -53 R H 8.350 -53 R C 178.270 -53 R CA 58.950 -53 R HA 4.060 -54 T N 113.240 -54 T H 7.480 -54 T C 176.270 -54 T CA 65.750 -54 T HA 4.180 -55 C N 114.740 -55 C H 8.300 -55 C C 173.870 -55 C CA 53.950 -55 C HA 4.730 -56 G N 107.440 -56 G H 8.010 -56 G C 174.570 -56 G CA 46.150 -57 G N 109.040 -57 G H 8.260 -57 G CA 44.650 -58 A H 8.010 - -S2 -8 0.891759691694 P -18 0.800581444791 I -36 0.953661431546 G -43 0.883183648126 N -56 0.637053910068 G - -pH -5.80 diff --git a/train_model/shifts/A041_bmr4083.tab b/train_model/shifts/A041_bmr4083.tab deleted file mode 100644 index 61428f9..0000000 --- a/train_model/shifts/A041_bmr4083.tab +++ /dev/null @@ -1,1291 +0,0 @@ -DATA SEQUENCE ADKELKFLVVDDFTMRRIVRNLLKELGFNNVEEAEDGVDALNKLQAGGYGFVISDWNMPNMDGLELLKTIRADGAMSALPVLMVTAEAKKENIIAAAQAGASGYVVKPFTAATLEEKLNKIFEKLGM - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -2 A HA 3.900 -2 A HB 0.810 -2 A CA 51.070 -2 A CB 18.670 -3 D HA 4.490 -3 D HB2 2.730 -3 D HB3 2.640 -3 D CA 53.870 -3 D CB 41.770 -4 K H 8.480 -4 K HA 4.260 -4 K HB2 1.980 -4 K HB3 1.770 -4 K HG2 1.380 -4 K HG3 1.270 -4 K HD2 1.190 -4 K HD3 1.150 -4 K HE2 2.780 -4 K HE3 2.780 -4 K CA 57.170 -4 K CB 30.670 -4 K CG 24.670 -4 K CD 27.970 -4 K CE 42.170 -4 K N 122.150 -5 E H 8.680 -5 E HA 4.480 -5 E HB2 2.270 -5 E HB3 1.970 -5 E HG2 2.350 -5 E HG3 2.350 -5 E CA 55.870 -5 E CB 29.170 -5 E CG 36.470 -5 E N 119.250 -6 L H 7.510 -6 L HA 3.840 -6 L HB2 1.800 -6 L HB3 1.630 -6 L HG 1.210 -6 L HD1 0.810 -6 L HD2 0.650 -6 L CA 56.570 -6 L CB 43.270 -6 L CG 26.370 -6 L CD1 25.170 -6 L CD2 26.670 -6 L N 124.050 -7 K H 8.470 -7 K HA 5.100 -7 K HB2 1.880 -7 K HB3 1.500 -7 K HG2 1.130 -7 K HG3 1.130 -7 K HD2 1.160 -7 K HD3 0.830 -7 K HE2 2.470 -7 K HE3 2.220 -7 K CA 56.270 -7 K CB 33.670 -7 K CD 29.270 -7 K CE 41.370 -7 K N 126.050 -8 F H 9.200 -8 F HA 5.410 -8 F HB2 3.210 -8 F HB3 2.540 -8 F HD1 7.020 -8 F HD2 7.020 -8 F HE1 6.210 -8 F HE2 6.210 -8 F HZ 5.660 -8 F CA 57.270 -8 F CB 43.570 -8 F CD1 131.070 -8 F CD2 131.070 -8 F CE1 131.370 -8 F CE2 131.370 -8 F CZ 128.170 -8 F N 128.550 -9 L H 8.780 -9 L HA 5.130 -9 L HB2 1.700 -9 L HB3 1.090 -9 L HG 1.160 -9 L HD1 0.560 -9 L HD2 0.380 -9 L CA 53.070 -9 L CB 44.070 -9 L CD1 22.870 -9 L CD2 27.270 -9 L N 121.850 -10 V H 9.040 -10 V HA 4.800 -10 V HB 1.990 -10 V HG1 0.990 -10 V HG2 0.990 -10 V CA 61.570 -10 V CB 33.170 -10 V CG1 21.270 -10 V CG2 21.270 -10 V N 127.450 -11 V H 9.210 -11 V HA 4.820 -11 V HB 2.270 -11 V HG1 0.650 -11 V HG2 0.680 -11 V CA 59.870 -11 V CB 32.770 -11 V CG1 21.570 -11 V CG2 21.470 -11 V N 127.550 -12 D H 8.110 -12 D HA 4.650 -12 D HB2 2.740 -12 D HB3 2.530 -12 D CA 55.570 -12 D CB 43.770 -12 D N 124.750 -13 D H 9.380 -13 D HA 5.080 -13 D HB2 2.980 -13 D HB3 2.800 -13 D CA 55.170 -13 D CB 40.270 -13 D N 124.250 -14 F HA 5.260 -14 F HB2 3.220 -14 F HB3 3.220 -14 F HD1 7.420 -14 F HD2 7.420 -14 F HE1 7.360 -14 F HE2 7.360 -14 F HZ 6.710 -14 F CA 54.470 -14 F CB 38.270 -14 F CD1 130.670 -14 F CD2 130.670 -14 F CE1 128.970 -14 F CE2 128.970 -14 F CZ 128.670 -16 T HA 3.770 -16 T HB 3.230 -16 T HG2 1.150 -16 T CA 65.570 -16 T CB 68.270 -16 T CG2 21.670 -17 M H 6.490 -17 M HA 4.510 -17 M HB2 2.180 -17 M HB3 2.180 -17 M HG2 2.760 -17 M HG3 2.660 -17 M CA 56.070 -17 M CB 31.270 -17 M CG 32.770 -17 M N 119.150 -18 R H 7.570 -18 R HA 3.820 -18 R HB2 2.030 -18 R HB3 1.810 -18 R HG2 1.380 -18 R HG3 1.280 -18 R HD2 2.920 -18 R HD3 2.920 -18 R CA 60.670 -18 R CB 30.670 -18 R CG 24.470 -18 R CD 41.570 -18 R N 117.150 -19 R H 7.620 -19 R HA 3.930 -19 R HB2 1.930 -19 R HB3 1.930 -19 R HG2 1.700 -19 R HG3 1.630 -19 R HD2 3.220 -19 R HD3 3.050 -19 R CA 58.970 -19 R CB 29.570 -19 R CG 27.370 -19 R CD 43.270 -19 R N 116.950 -20 I H 7.760 -20 I HA 3.720 -20 I HB 2.110 -20 I HG12 1.800 -20 I HG13 1.090 -20 I HG2 0.790 -20 I HD1 0.810 -20 I CA 65.570 -20 I CB 37.970 -20 I CG1 29.470 -20 I CG2 16.470 -20 I CD1 13.370 -20 I N 120.350 -21 V H 8.280 -21 V HA 3.430 -21 V HB 2.150 -21 V HG1 1.160 -21 V HG2 0.940 -21 V CA 67.370 -21 V CB 31.170 -21 V CG1 23.570 -21 V CG2 22.770 -21 V N 119.150 -22 R H 8.600 -22 R HA 3.820 -22 R HB2 2.030 -22 R HB3 1.800 -22 R HG2 1.520 -22 R HG3 1.520 -22 R HD2 3.270 -22 R HD3 3.100 -22 R CA 60.570 -22 R CB 30.670 -22 R CG 27.570 -22 R CD 43.970 -22 R N 119.550 -23 N H 8.420 -23 N HA 4.560 -23 N HB2 3.030 -23 N HB3 2.840 -23 N HD21 7.530 -23 N HD22 7.020 -23 N CA 55.870 -23 N CB 37.670 -23 N N 119.050 -23 N ND2 109.700 -24 L H 8.440 -24 L HA 4.160 -24 L HB2 2.060 -24 L HB3 1.160 -24 L HD1 0.730 -24 L HD2 0.870 -24 L CA 58.170 -24 L CB 42.470 -24 L CD1 26.670 -24 L CD2 22.570 -24 L N 123.150 -25 L H 8.330 -25 L HA 3.830 -25 L HB2 1.830 -25 L HB3 1.340 -25 L HG 1.420 -25 L HD1 0.170 -25 L HD2 -0.140 -25 L CA 58.370 -25 L CB 40.270 -25 L CG 26.670 -25 L CD1 26.870 -25 L CD2 22.470 -25 L N 117.950 -26 K H 7.940 -26 K HA 3.750 -26 K HB2 2.070 -26 K HB3 2.070 -26 K HG2 1.630 -26 K HG3 1.410 -26 K HD2 1.790 -26 K HD3 1.790 -26 K HE2 2.980 -26 K HE3 2.980 -26 K CA 59.970 -26 K CB 31.770 -26 K CG 24.870 -26 K CD 29.770 -26 K CE 41.570 -26 K N 120.550 -27 E H 7.950 -27 E HA 3.990 -27 E HB2 2.300 -27 E HB3 2.170 -27 E HG2 2.450 -27 E HG3 2.450 -27 E CA 59.470 -27 E CB 28.970 -27 E CG 36.170 -27 E N 122.250 -28 L H 7.430 -28 L HA 4.280 -28 L HB2 2.160 -28 L HB3 1.830 -28 L HD1 0.880 -28 L HD2 0.880 -28 L CA 54.470 -28 L CB 42.370 -28 L CG 26.270 -28 L CD1 24.970 -28 L CD2 21.970 -28 L N 117.050 -29 G H 7.740 -29 G HA2 3.940 -29 G HA3 3.540 -29 G CA 44.770 -29 G N 106.250 -30 F H 8.170 -30 F HA 4.860 -30 F HB2 3.080 -30 F HB3 2.450 -30 F HD1 7.290 -30 F HD2 7.290 -30 F HE1 7.310 -30 F HE2 7.310 -30 F CA 57.270 -30 F CB 38.770 -30 F CD1 133.070 -30 F CD2 133.070 -30 F CE1 130.970 -30 F CE2 130.970 -30 F N 121.050 -31 N H 8.280 -31 N HA 4.680 -31 N HB2 2.830 -31 N HB3 2.660 -31 N HD21 7.390 -31 N HD22 6.880 -31 N CA 53.770 -31 N CB 40.670 -31 N N 118.150 -31 N ND2 111.800 -32 N H 9.820 -32 N HA 5.010 -32 N HB2 3.270 -32 N HB3 2.880 -32 N HD21 7.560 -32 N HD22 7.000 -32 N CA 52.270 -32 N CB 36.570 -32 N N 124.350 -32 N ND2 109.200 -33 V H 7.530 -33 V HA 4.990 -33 V HB 1.850 -33 V HG1 0.830 -33 V HG2 0.830 -33 V CA 60.970 -33 V CB 36.470 -33 V CG1 22.770 -33 V CG2 22.770 -33 V N 122.150 -34 E H 9.060 -34 E HA 4.930 -34 E HB2 2.310 -34 E HB3 2.160 -34 E HG2 2.570 -34 E HG3 2.450 -34 E CA 53.970 -34 E CB 34.170 -34 E CG 36.370 -34 E N 126.750 -35 E H 8.920 -35 E HA 5.440 -35 E HB2 1.900 -35 E HB3 1.900 -35 E HG2 2.150 -35 E HG3 2.060 -35 E CA 54.870 -35 E CB 34.970 -35 E CG 35.670 -35 E N 120.950 -36 A H 8.840 -36 A HA 4.810 -36 A HB 1.300 -36 A CA 50.270 -36 A CB 22.870 -36 A N 120.350 -37 E H 9.480 -37 E HA 4.620 -37 E HB2 2.060 -37 E HB3 2.060 -37 E HG2 2.200 -37 E HG3 2.200 -37 E CA 56.870 -37 E CB 31.970 -37 E CG 35.870 -37 E N 117.450 -38 D H 7.490 -38 D HA 5.300 -38 D HB2 3.510 -38 D HB3 3.300 -38 D CA 53.870 -38 D CB 41.470 -38 D N 110.250 -39 G H 8.080 -39 G HA2 3.750 -39 G HA3 3.610 -39 G CA 48.570 -39 G N 102.150 -40 V H 7.950 -40 V HA 3.500 -40 V HB 2.260 -40 V HG1 0.900 -40 V HG2 0.900 -40 V CA 66.070 -40 V CB 31.570 -40 V CG1 21.270 -40 V CG2 21.270 -40 V N 122.750 -41 D H 8.570 -41 D HA 4.440 -41 D HB2 2.970 -41 D HB3 2.600 -41 D CA 56.570 -41 D CB 42.570 -41 D N 121.150 -42 A H 8.300 -42 A HA 3.610 -42 A HB 1.360 -42 A CA 55.170 -42 A CB 19.970 -42 A N 116.950 -43 L H 8.120 -43 L HA 3.750 -43 L HB2 1.740 -43 L HB3 1.510 -43 L CA 58.370 -43 L CB 41.370 -43 L N 118.450 -44 N H 7.850 -44 N HA 4.390 -44 N HB2 3.050 -44 N HB3 2.880 -44 N HD21 7.780 -44 N HD22 6.830 -44 N CA 56.170 -44 N CB 38.170 -44 N N 116.950 -44 N ND2 111.100 -45 K H 7.920 -45 K HA 4.110 -45 K HB2 1.760 -45 K HB3 1.760 -45 K HG2 1.430 -45 K HG3 1.430 -45 K HD2 1.690 -45 K HD3 1.690 -45 K HE2 2.960 -45 K HE3 2.960 -45 K CA 60.170 -45 K CB 32.070 -45 K CG 24.670 -45 K CD 29.170 -45 K CE 41.870 -45 K N 120.350 -46 L H 8.750 -46 L HA 3.830 -46 L HB2 1.750 -46 L HB3 1.410 -46 L HD1 0.530 -46 L HD2 0.360 -46 L CA 57.370 -46 L CB 42.270 -46 L CD1 25.470 -46 L CD2 22.770 -46 L N 118.650 -47 Q H 7.840 -47 Q HA 4.030 -47 Q HB2 2.150 -47 Q HB3 2.150 -47 Q HG2 2.560 -47 Q HG3 2.560 -47 Q HE21 6.830 -47 Q HE22 6.780 -47 Q CA 57.870 -47 Q CB 28.270 -47 Q CG 33.970 -47 Q N 116.650 -47 Q NE2 107.900 -48 A H 7.600 -48 A HA 4.310 -48 A HB 1.670 -48 A CA 53.470 -48 A CB 19.170 -48 A N 120.450 -49 G H 7.580 -49 G HA2 4.310 -49 G HA3 4.080 -49 G CA 44.670 -49 G N 104.050 -50 G H 8.340 -50 G HA2 3.940 -50 G HA3 3.670 -50 G CA 45.370 -50 G N 103.850 -51 Y H 8.070 -51 Y HA 4.070 -51 Y HB2 3.050 -51 Y HB3 2.530 -51 Y HD1 6.930 -51 Y HD2 6.930 -51 Y HE1 6.690 -51 Y HE2 6.690 -51 Y CA 60.770 -51 Y CB 39.170 -51 Y N 118.550 -52 G H 9.530 -52 G HA2 4.510 -52 G HA3 3.440 -52 G CA 44.470 -52 G N 107.050 -53 F H 7.550 -53 F HA 4.100 -53 F HB2 2.010 -53 F HB3 2.010 -53 F HD1 6.890 -53 F HD2 6.890 -53 F HE1 6.870 -53 F HE2 6.870 -53 F HZ 6.790 -53 F CA 58.170 -53 F CB 43.570 -53 F CD1 132.170 -53 F CD2 132.170 -53 F CE1 130.170 -53 F CE2 130.170 -53 F CZ 128.570 -53 F N 121.450 -54 V H 8.210 -54 V HA 5.130 -54 V HB 2.090 -54 V HG1 0.830 -54 V HG2 0.740 -54 V CA 61.270 -54 V CB 34.770 -54 V CG1 22.470 -54 V CG2 20.770 -54 V N 126.950 -55 I H 9.230 -55 I HA 5.100 -55 I HB 1.870 -55 I HG12 2.010 -55 I HG13 1.210 -55 I HG2 0.910 -55 I HD1 0.770 -55 I CA 60.570 -55 I CB 40.270 -55 I CG1 27.970 -55 I CG2 17.870 -55 I CD1 14.170 -55 I N 128.050 -56 S H 8.930 -56 S HA 5.400 -56 S HB2 3.640 -56 S HB3 3.060 -56 S CA 56.370 -56 S CB 65.970 -56 S N 118.750 -57 D H 8.440 -57 D HA 5.100 -57 D HB2 3.260 -57 D HB3 2.920 -57 D CA 54.670 -57 D CB 38.870 -57 D N 126.750 -58 W HA 4.210 -58 W HB2 3.600 -58 W HB3 3.510 -58 W HD1 7.270 -58 W HE1 10.300 -58 W HE3 7.420 -58 W HZ2 7.470 -58 W HZ3 6.790 -58 W HH2 7.280 -58 W CA 59.970 -58 W CB 30.770 -58 W CD1 126.770 -58 W CD2 126.770 -58 W CE2 118.670 -58 W CZ2 114.870 -58 W CZ3 120.170 -58 W CH2 124.370 -58 W NE1 129.400 -59 N H 8.140 -59 N HA 5.120 -59 N HB2 2.860 -59 N HB3 2.860 -59 N CA 54.870 -59 N N 116.350 -60 M H 7.360 -60 M HA 4.800 -60 M HB2 2.200 -60 M HB3 2.070 -60 M CA 53.970 -60 M CB 34.470 -60 M N 123.850 -61 P HA 4.420 -61 P HB2 1.940 -61 P HB3 1.940 -61 P HG2 2.140 -61 P HG3 2.140 -61 P HD2 3.800 -61 P HD3 3.640 -61 P CA 62.270 -61 P CB 32.870 -61 P CG 26.970 -61 P CD 50.370 -62 N H 8.620 -62 N HA 4.050 -62 N HB2 3.280 -62 N HB3 2.650 -62 N HD21 7.910 -62 N HD22 7.020 -62 N CA 59.170 -62 N CB 37.670 -62 N N 111.950 -62 N ND2 115.100 -63 M H 9.270 -63 M HA 4.210 -63 M HB2 2.190 -63 M HB3 2.190 -63 M HE 2.410 -63 M CA 57.070 -63 M CB 35.670 -63 M CG 31.170 -63 M N 123.050 -64 D H 8.600 -64 D HA 4.490 -64 D HB2 3.720 -64 D HB3 2.920 -64 D CA 53.170 -64 D CB 40.670 -64 D N 127.150 -65 G H 8.630 -65 G HA2 3.990 -65 G HA3 3.480 -65 G CA 47.370 -65 G N 103.450 -66 L H 7.560 -66 L HA 3.740 -66 L HB2 1.490 -66 L HB3 0.860 -66 L HG 1.160 -66 L HD1 0.730 -66 L HD2 0.730 -66 L CA 57.070 -66 L CB 40.670 -66 L CG 26.970 -66 L CD1 24.470 -66 L CD2 24.470 -66 L N 121.850 -67 E H 8.190 -67 E HA 3.840 -67 E HB2 1.970 -67 E HB3 1.860 -67 E HG2 2.310 -67 E HG3 2.310 -67 E CA 59.070 -67 E CB 29.070 -67 E CG 36.170 -67 E N 119.850 -68 L H 8.320 -68 L HA 4.090 -68 L HB2 2.070 -68 L HB3 1.150 -68 L HG 1.350 -68 L HD1 0.780 -68 L HD2 0.900 -68 L CA 58.770 -68 L CB 41.170 -68 L CG 26.870 -68 L CD1 26.070 -68 L CD2 22.570 -68 L N 123.750 -69 L H 8.200 -69 L HA 3.780 -69 L HB2 2.110 -69 L HB3 1.600 -69 L HD1 0.830 -69 L HD2 0.650 -69 L CA 58.470 -69 L CB 41.170 -69 L CD1 27.670 -69 L CD2 22.370 -69 L N 120.750 -70 K H 8.360 -70 K HA 3.800 -70 K HB2 1.860 -70 K HB3 1.770 -70 K HG2 1.410 -70 K HG3 1.410 -70 K HD2 1.670 -70 K HD3 1.670 -70 K HE2 2.960 -70 K HE3 2.960 -70 K CA 59.970 -70 K CB 32.170 -70 K CG 24.670 -70 K CD 29.170 -70 K CE 41.870 -70 K N 116.050 -71 T H 8.000 -71 T HA 3.810 -71 T HB 4.350 -71 T HG2 1.200 -71 T CA 67.270 -71 T CB 68.270 -71 T CG2 22.370 -71 T N 117.350 -72 I H 8.450 -72 I HA 3.390 -72 I HB 1.880 -72 I HG12 1.680 -72 I HG13 0.810 -72 I HG2 0.740 -72 I HD1 0.560 -72 I CA 65.870 -72 I CB 38.770 -72 I CG1 29.470 -72 I CG2 17.270 -72 I CD1 14.670 -72 I N 123.550 -73 R H 8.120 -73 R HA 4.010 -73 R HB2 1.980 -73 R HB3 1.640 -73 R CA 57.170 -73 R CB 29.170 -73 R N 113.350 -74 A H 7.280 -74 A HA 4.340 -74 A HB 1.420 -74 A CA 51.870 -74 A CB 19.270 -74 A N 118.950 -75 D H 7.400 -75 D HA 4.580 -75 D HB2 2.900 -75 D HB3 2.600 -75 D CA 53.970 -75 D CB 43.970 -75 D N 121.750 -76 G H 8.740 -76 G HA2 3.900 -76 G HA3 3.900 -76 G CA 47.370 -76 G N 112.450 -77 A H 8.570 -77 A HA 4.500 -77 A HB 1.490 -77 A CA 53.470 -77 A CB 19.570 -77 A N 121.850 -78 M H 8.480 -78 M HA 4.590 -78 M HB2 2.230 -78 M HB3 2.130 -78 M HG2 2.620 -78 M HG3 2.390 -78 M CA 55.970 -78 M CB 34.370 -78 M CG 34.170 -78 M N 116.050 -79 S H 7.450 -79 S HA 4.380 -79 S HB2 4.070 -79 S HB3 3.980 -79 S CA 61.970 -79 S CB 63.470 -79 S N 112.650 -80 A H 8.200 -80 A HA 4.450 -80 A HB 1.330 -80 A CA 51.070 -80 A CB 18.870 -80 A N 123.150 -81 L H 7.830 -81 L HA 4.160 -81 L HB2 1.540 -81 L HB3 1.290 -81 L HG 1.540 -81 L HD1 0.710 -81 L HD2 0.710 -81 L CA 53.770 -81 L CB 42.970 -81 L CG 26.670 -81 L CD1 25.170 -81 L CD2 25.170 -81 L N 123.950 -82 P HA 4.010 -82 P HB2 1.390 -82 P HB3 0.420 -82 P HG2 1.860 -82 P HG3 1.680 -82 P HD2 3.880 -82 P HD3 3.560 -82 P CA 62.470 -82 P CB 31.570 -82 P CG 27.970 -82 P CD 51.270 -83 V H 7.680 -83 V HA 4.790 -83 V HB 1.680 -83 V HG1 0.680 -83 V HG2 0.680 -83 V CA 60.370 -83 V CB 36.070 -83 V CG1 20.670 -83 V CG2 20.670 -83 V N 118.850 -84 L H 9.100 -84 L HA 4.550 -84 L HB2 2.110 -84 L HB3 1.150 -84 L HG 1.310 -84 L HD1 0.510 -84 L HD2 0.510 -84 L CA 52.670 -84 L CB 45.570 -84 L CG 26.870 -84 L CD1 25.970 -84 L CD2 25.970 -84 L N 130.350 -85 M H 8.090 -85 M HA 5.530 -85 M HB2 2.140 -85 M HB3 2.060 -85 M HG2 2.450 -85 M HG3 2.450 -85 M CA 52.870 -85 M CB 32.070 -85 M CG 32.070 -85 M N 124.750 -86 V H 9.110 -86 V HA 4.990 -86 V HB 2.140 -86 V HG1 1.110 -86 V HG2 0.820 -86 V CA 61.070 -86 V CB 33.170 -86 V CG1 22.870 -86 V CG2 20.470 -86 V N 123.750 -87 T H 8.500 -87 T HA 5.100 -87 T HB 4.070 -87 T HG2 0.920 -87 T CA 58.770 -87 T CB 70.570 -87 T CG2 19.570 -87 T N 116.550 -88 A H 8.810 -88 A HA 4.630 -88 A HB 1.530 -88 A CA 52.670 -88 A CB 19.870 -88 A N 126.150 -89 E H 7.970 -89 E HA 4.320 -89 E HB2 1.900 -89 E HB3 1.900 -89 E HG2 2.100 -89 E HG3 2.100 -89 E CA 56.170 -89 E CB 29.370 -89 E N 116.650 -90 A HA 4.210 -90 A HB 1.280 -90 A CA 51.470 -90 A CB 17.570 -91 K H 7.380 -91 K HA 4.400 -91 K HB2 1.780 -91 K HB3 1.550 -91 K HG2 1.300 -91 K HG3 1.300 -91 K HD2 1.600 -91 K HD3 1.600 -91 K HE2 2.900 -91 K HE3 2.900 -91 K CA 55.270 -91 K CB 33.170 -91 K CG 24.970 -91 K CD 29.070 -91 K CE 41.870 -91 K N 121.150 -92 K HA 3.760 -92 K HB2 1.870 -92 K HB3 1.770 -92 K HG2 1.400 -92 K HG3 1.400 -92 K HD2 1.660 -92 K HD3 1.660 -92 K HE2 2.920 -92 K HE3 2.920 -92 K CA 59.970 -92 K CB 32.070 -92 K CG 24.670 -92 K CD 29.170 -92 K CE 41.970 -93 E H 9.590 -93 E HA 3.950 -93 E HB2 1.930 -93 E HB3 1.930 -93 E HG2 2.270 -93 E HG3 2.270 -93 E CA 59.970 -93 E CB 28.670 -93 E CG 36.470 -93 E N 116.250 -94 N H 7.230 -94 N HA 4.560 -94 N HB2 2.560 -94 N HB3 2.050 -94 N HD21 7.300 -94 N HD22 6.850 -94 N CA 54.870 -94 N CB 37.070 -94 N N 118.050 -94 N ND2 109.400 -95 I H 7.440 -95 I HA 3.170 -95 I HB 1.670 -95 I HG12 1.000 -95 I HG13 0.260 -95 I HG2 0.550 -95 I HD1 0.380 -95 I CA 64.970 -95 I CB 37.470 -95 I CG1 27.970 -95 I CG2 16.870 -95 I CD1 12.470 -95 I N 121.650 -96 I H 7.960 -96 I HA 3.790 -96 I HB 1.670 -96 I HG12 1.590 -96 I HG13 1.170 -96 I HG2 0.900 -96 I HD1 0.810 -96 I CA 64.470 -96 I CB 37.770 -96 I CG1 28.770 -96 I CG2 16.970 -96 I CD1 12.970 -96 I N 119.650 -97 A H 7.640 -97 A HA 4.210 -97 A HB 1.720 -97 A CA 55.170 -97 A CB 18.270 -97 A N 121.850 -98 A H 8.460 -98 A HA 3.920 -98 A HB 1.530 -98 A CA 54.970 -98 A CB 17.070 -98 A N 119.250 -99 A H 8.160 -99 A HA 4.210 -99 A HB 1.590 -99 A CA 55.470 -99 A CB 17.870 -99 A N 121.850 -100 Q H 8.700 -100 Q HA 4.040 -100 Q HB2 2.190 -100 Q HB3 2.100 -100 Q HG2 2.630 -100 Q HG3 2.440 -100 Q HE21 7.360 -100 Q HE22 6.770 -100 Q CA 58.670 -100 Q CB 28.270 -100 Q CG 34.370 -100 Q N 118.850 -100 Q NE2 109.800 -101 A H 7.560 -101 A HA 4.350 -101 A HB 1.430 -101 A CA 51.870 -101 A CB 19.270 -101 A N 118.350 -102 G H 7.590 -102 G HA2 4.220 -102 G HA3 3.890 -102 G CA 45.770 -102 G N 102.450 -103 A H 8.720 -103 A HA 3.940 -103 A HB 1.370 -103 A CA 53.670 -103 A CB 18.570 -103 A N 124.950 -104 S H 9.040 -104 S HA 4.420 -104 S HB2 3.980 -104 S HB3 3.270 -104 S CA 60.170 -104 S CB 61.170 -104 S N 117.950 -105 G H 7.640 -105 G HA2 4.140 -105 G HA3 3.850 -105 G CA 44.870 -105 G N 102.650 -106 Y H 8.440 -106 Y HA 5.880 -106 Y HB2 2.810 -106 Y HB3 2.810 -106 Y HD1 6.780 -106 Y HD2 6.780 -106 Y HE1 6.600 -106 Y HE2 6.600 -106 Y CA 56.170 -106 Y CB 41.470 -106 Y CD1 133.170 -106 Y CD2 133.170 -106 Y CE1 117.470 -106 Y CE2 117.470 -106 Y N 119.250 -107 V H 8.950 -107 V HA 4.290 -107 V HB 1.490 -107 V HG1 0.480 -107 V HG2 0.400 -107 V CA 59.570 -107 V CB 35.370 -107 V CG1 21.770 -107 V CG2 20.770 -107 V N 120.250 -108 V H 8.110 -108 V HA 4.990 -108 V HB 1.860 -108 V HG1 0.820 -108 V HG2 0.820 -108 V CA 60.570 -108 V CB 36.470 -108 V CG1 22.770 -108 V CG2 22.770 -108 V N 126.450 -109 K H 8.450 -109 K HA 4.640 -109 K HB2 1.720 -109 K HB3 1.720 -109 K HG2 1.330 -109 K HG3 1.330 -109 K HD2 1.620 -109 K HD3 1.620 -109 K HE2 2.930 -109 K HE3 2.930 -109 K CA 53.570 -109 K CB 33.070 -109 K CG 24.570 -109 K CD 29.570 -109 K CE 41.370 -109 K N 123.850 -110 P HA 4.390 -110 P HB2 2.270 -110 P HB3 1.990 -110 P HG2 1.930 -110 P HG3 1.930 -110 P HD2 3.670 -110 P HD3 3.480 -110 P CA 62.370 -110 P CB 34.570 -110 P CG 24.570 -110 P CD 50.170 -111 F H 7.750 -111 F HA 5.500 -111 F HB2 3.390 -111 F HB3 2.990 -111 F HD1 7.090 -111 F HD2 7.090 -111 F HE1 7.080 -111 F HE2 7.080 -111 F HZ 7.000 -111 F CA 53.770 -111 F CB 40.770 -111 F CD1 133.170 -111 F CD2 133.170 -111 F CE1 130.470 -111 F CE2 130.470 -111 F CZ 128.070 -111 F N 115.850 -112 T H 7.860 -112 T HA 4.540 -112 T HB 4.800 -112 T HG2 1.340 -112 T CA 59.470 -112 T CB 71.870 -112 T CG2 21.770 -112 T N 108.650 -113 A H 9.200 -113 A HA 3.970 -113 A HB 1.500 -113 A CA 55.970 -113 A CB 17.270 -113 A N 123.050 -114 A H 8.210 -114 A HA 4.250 -114 A HB 1.470 -114 A CA 55.070 -114 A CB 18.170 -114 A N 118.450 -115 T H 7.810 -115 T HA 4.060 -115 T HB 4.300 -115 T HG2 1.220 -115 T CA 65.970 -115 T CB 68.470 -115 T CG2 22.470 -115 T N 116.850 -116 L H 8.240 -116 L HA 3.650 -116 L HB2 2.070 -116 L HB3 1.430 -116 L HG 1.330 -116 L HD1 0.740 -116 L HD2 0.450 -116 L CA 58.270 -116 L CB 41.070 -116 L CG 26.870 -116 L CD2 21.370 -116 L N 122.050 -117 E H 8.890 -117 E HA 3.640 -117 E HB2 2.250 -117 E HB3 2.250 -117 E HG2 2.410 -117 E HG3 2.210 -117 E CA 60.070 -117 E CB 29.770 -117 E CG 35.670 -117 E N 119.050 -118 E H 7.660 -118 E HA 4.070 -118 E HB2 2.200 -118 E HB3 2.200 -118 E HG2 2.460 -118 E HG3 2.460 -118 E CA 59.570 -118 E CB 29.470 -118 E CG 36.170 -118 E N 117.950 -119 K H 7.840 -119 K HA 3.950 -119 K HB2 1.920 -119 K HB3 1.420 -119 K HG2 1.090 -119 K HG3 1.090 -119 K HD2 1.610 -119 K HD3 1.610 -119 K HE2 2.870 -119 K HE3 2.870 -119 K CA 57.670 -119 K CB 31.670 -119 K CG 24.670 -119 K CD 27.670 -119 K CE 41.770 -119 K N 116.950 -120 L H 8.550 -120 L HA 3.410 -120 L HB2 1.640 -120 L HB3 0.830 -120 L HG 1.450 -120 L HD1 0.380 -120 L HD2 0.080 -120 L CA 57.970 -120 L CB 40.570 -120 L CG 26.270 -120 L CD1 25.870 -120 L CD2 25.870 -120 L N 118.150 -121 N H 8.580 -121 N HA 4.560 -121 N HB2 3.030 -121 N HB3 2.860 -121 N HD21 7.530 -121 N HD22 6.860 -121 N CA 56.170 -121 N CB 37.470 -121 N N 115.850 -121 N ND2 110.100 -122 K H 7.780 -122 K HA 4.150 -122 K HB2 1.950 -122 K HB3 1.950 -122 K HD2 1.600 -122 K HD3 1.600 -122 K HE2 2.970 -122 K HE3 2.970 -122 K CA 58.870 -122 K CB 32.170 -122 K CG 25.270 -122 K CD 28.470 -122 K CE 41.970 -122 K N 119.250 -123 I H 7.510 -123 I HA 3.730 -123 I HB 1.890 -123 I HG12 1.870 -123 I HG13 0.860 -123 I HG2 0.910 -123 I HD1 0.680 -123 I CA 65.570 -123 I CB 37.870 -123 I CG1 29.970 -123 I CG2 17.970 -123 I CD1 15.370 -123 I N 121.850 -124 F H 9.140 -124 F HA 4.670 -124 F HB2 3.480 -124 F HB3 3.330 -124 F HD1 7.480 -124 F HD2 7.480 -124 F HE1 7.260 -124 F HE2 7.260 -124 F HZ 6.690 -124 F CA 58.870 -124 F CB 37.370 -124 F CD1 130.970 -124 F CD2 130.970 -124 F CE1 130.970 -124 F CE2 130.970 -124 F CZ 128.570 -124 F N 118.650 -125 E H 8.320 -125 E HA 4.240 -125 E HB2 2.270 -125 E HB3 2.200 -125 E HG2 2.460 -125 E HG3 2.460 -125 E CA 59.370 -125 E CB 29.970 -125 E CG 36.170 -125 E N 117.850 -126 K H 7.750 -126 K HA 4.180 -126 K HB2 2.070 -126 K HB3 1.910 -126 K HG2 1.650 -126 K HG3 1.650 -126 K HD2 1.740 -126 K HD3 1.740 -126 K HE2 3.030 -126 K HE3 3.030 -126 K CA 58.570 -126 K CB 32.370 -126 K CG 25.170 -126 K CD 28.770 -126 K CE 41.970 -126 K N 120.050 -127 L H 7.960 -127 L HA 4.420 -127 L HB2 1.830 -127 L HB3 1.760 -127 L HG 1.930 -127 L HD1 0.930 -127 L HD2 0.930 -127 L CA 54.770 -127 L CB 42.670 -127 L CG 27.170 -127 L CD1 22.170 -127 L CD2 22.170 -127 L N 116.450 -128 G H 7.970 -128 G HA2 4.010 -128 G HA3 4.010 -128 G CA 46.670 -128 G N 110.150 -129 M H 8.250 -129 M HA 4.210 -129 M HB2 2.180 -129 M HB3 1.850 -129 M HG2 2.600 -129 M HG3 2.440 -129 M CA 57.170 -129 M CB 35.670 -129 M CG 32.570 -129 M N 124.450 - -S2 -10 0.880472344374 V -12 0.877890915284 D -35 0.922908130532 E -50 0.631242201725 G -66 0.871865721118 L -88 0.637331864786 A -97 0.817632174373 A -99 0.815494729759 A -101 0.751207646859 A - -pH -6.75 diff --git a/train_model/shifts/A042_bmr6321.tab b/train_model/shifts/A042_bmr6321.tab deleted file mode 100644 index e7064e7..0000000 --- a/train_model/shifts/A042_bmr6321.tab +++ /dev/null @@ -1,755 +0,0 @@ -DATA SEQUENCE LAFGAIQLDGDGNILQYNAAEGDITGRDPKQVIGKNFFKDVAPCTDSPEFYGKFKEGVASGNLNTMFEYTFDYQMTPTKVKVHMKKALSGDSYWVFVKRV - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -26 L HB2 1.540 -26 L HB3 1.640 -26 L CA 55.180 -26 L CB 41.970 -26 L HA 4.240 -26 L HG 1.380 -26 L N 120.540 -26 L H 7.930 -27 A CA 52.270 -27 A CB 19.000 -27 A HA 4.260 -27 A N 122.750 -27 A H 7.940 -27 A HB 1.290 -28 F CA 55.640 -28 F CB 39.440 -28 F HA 5.000 -28 F N 117.280 -28 F H 7.400 -28 F HB2 3.260 -28 F HD1 7.220 -29 G HA2 4.530 -29 G HA3 4.340 -29 G CA 45.520 -29 G N 110.730 -29 G H 9.410 -30 A CA 51.910 -30 A CB 22.280 -30 A HA 5.560 -30 A N 124.660 -30 A H 8.370 -30 A HB 1.530 -31 I CA 59.580 -31 I CB 42.520 -31 I HA 4.510 -31 I HB 1.360 -31 I N 124.390 -31 I H 9.020 -31 I HD1 0.550 -31 I HG12 0.800 -31 I HG2 0.680 -32 Q HE21 7.120 -32 Q HE22 6.720 -32 Q CA 53.420 -32 Q CB 29.730 -32 Q HA 4.220 -32 Q N 127.630 -32 Q NE2 110.980 -32 Q H 8.350 -32 Q HB2 1.500 -32 Q HG2 0.680 -33 L HB2 1.640 -33 L HB3 1.790 -33 L CA 52.560 -33 L CB 46.210 -33 L HA 5.540 -33 L HG 1.160 -33 L N 128.210 -33 L H 9.490 -33 L HD1 0.300 -33 L HD2 -0.300 -34 D HB2 2.770 -34 D HB3 3.520 -34 D CA 52.300 -34 D CB 41.490 -34 D HA 5.080 -34 D N 118.650 -34 D H 8.270 -35 G CA 47.340 -35 G N 103.610 -35 G H 8.870 -35 G HA2 3.900 -36 D HB2 2.620 -36 D HB3 2.870 -36 D CA 54.110 -36 D CB 42.720 -36 D HA 5.060 -36 D N 116.450 -36 D H 7.960 -37 G HA2 4.460 -37 G HA3 3.550 -37 G CA 45.760 -37 G N 109.080 -37 G H 8.710 -38 N HB2 2.150 -38 N HD22 7.380 -38 N HB3 2.880 -38 N HD21 8.640 -38 N CA 53.570 -38 N CB 38.480 -38 N HA 4.940 -38 N N 121.930 -38 N ND2 120.280 -38 N H 9.100 -39 I HG12 0.670 -39 I HG13 0.850 -39 I CA 62.990 -39 I CB 37.850 -39 I HA 3.980 -39 I HB 2.070 -39 I N 120.020 -39 I H 8.700 -39 I HD1 0.300 -40 L HB2 0.870 -40 L HB3 1.400 -40 L CA 55.610 -40 L CB 42.860 -40 L HA 4.380 -40 L HG 1.630 -40 L N 130.680 -40 L H 9.670 -40 L HD1 0.750 -40 L HD2 0.680 -41 Q HB2 1.760 -41 Q HE21 7.540 -41 Q HG2 2.360 -41 Q HB3 2.240 -41 Q HE22 7.190 -41 Q HG3 2.500 -41 Q CA 55.700 -41 Q CB 34.450 -41 Q HA 4.550 -41 Q N 113.730 -41 Q NE2 112.900 -41 Q H 7.570 -42 Y HB2 2.480 -42 Y HB3 3.050 -42 Y CA 58.840 -42 Y CB 41.900 -42 Y HA 4.770 -42 Y N 126.570 -42 Y H 8.570 -42 Y HD1 6.830 -42 Y HE1 6.590 -43 N HB2 3.360 -43 N HD22 7.400 -43 N HB3 3.710 -43 N HD21 8.080 -43 N CA 52.360 -43 N CB 39.170 -43 N HA 4.940 -43 N N 125.210 -43 N ND2 112.520 -43 N H 8.010 -44 A CA 54.720 -44 A CB 17.970 -44 A HA 4.160 -44 A N 121.120 -44 A H 8.570 -44 A HB 1.520 -45 A CA 54.980 -45 A CB 17.290 -45 A HA 4.140 -45 A N 119.200 -45 A H 8.220 -45 A HB 1.280 -46 E CA 58.130 -46 E CB 26.380 -46 E HA 4.350 -46 E N 119.740 -46 E H 7.890 -46 E HB2 1.510 -46 E HG2 1.880 -47 G HA2 4.350 -47 G HA3 4.090 -47 G CA 48.030 -47 G N 106.890 -47 G H 7.760 -48 D HB2 2.760 -48 D HB3 2.860 -48 D CA 56.920 -48 D CB 40.950 -48 D HA 4.550 -48 D N 121.380 -48 D H 8.290 -49 I HG12 0.810 -49 I CA 65.360 -49 I CB 38.280 -49 I HA 3.840 -49 I HB 2.130 -49 I N 119.190 -49 I H 7.690 -49 I HD1 0.950 -50 T CA 62.480 -50 T CB 70.550 -50 T HA 4.330 -50 T HB 4.550 -50 T N 106.890 -50 T H 8.100 -50 T HG2 0.990 -51 G HA2 4.210 -51 G HA3 3.930 -51 G CA 45.940 -51 G N 113.730 -51 G H 8.830 -52 R HB2 1.540 -52 R HG2 1.720 -52 R HB3 2.350 -52 R HG3 1.860 -52 R CA 56.100 -52 R CB 30.350 -52 R HA 4.310 -52 R N 121.930 -52 R H 7.580 -52 R HD2 3.080 -53 D HB2 2.660 -53 D HB3 2.770 -53 D CA 50.310 -53 D HA 4.920 -53 D N 121.380 -53 D H 8.520 -54 P CA 65.300 -54 P CB 33.080 -54 P HA 4.540 -54 P HB2 2.460 -54 P HD2 3.980 -54 P HG2 2.260 -55 K CA 58.380 -55 K CB 32.190 -55 K HA 4.040 -55 K N 111.270 -55 K H 8.050 -55 K HB2 1.870 -55 K HG2 1.530 -56 Q HE21 7.740 -56 Q HG2 2.300 -56 Q HE22 6.890 -56 Q HG3 2.470 -56 Q CA 56.570 -56 Q CB 29.530 -56 Q HA 4.280 -56 Q N 115.640 -56 Q NE2 112.900 -56 Q H 7.970 -56 Q HB2 2.080 -57 V CA 61.620 -57 V HA 4.130 -57 V HB 1.880 -57 V N 108.530 -57 V H 6.990 -57 V HG1 0.570 -57 V HG2 -0.060 -58 I HG12 1.750 -58 I HG13 2.070 -58 I CA 63.170 -58 I CB 36.430 -58 I HA 3.390 -58 I HB 1.750 -58 I N 120.290 -58 I H 6.940 -58 I HD1 1.240 -58 I HG2 0.880 -59 G HA2 4.330 -59 G HA3 3.660 -59 G CA 44.840 -59 G N 116.190 -59 G H 9.090 -60 K HB2 1.670 -60 K HG2 1.230 -60 K HB3 1.860 -60 K HG3 1.320 -60 K CA 54.760 -60 K CB 33.630 -60 K HA 4.450 -60 K N 118.920 -60 K H 7.780 -60 K HD2 1.520 -60 K HE2 2.960 -61 N HB2 2.510 -61 N HD22 6.930 -61 N HB3 2.700 -61 N HD21 7.270 -61 N CA 54.800 -61 N CB 41.350 -61 N HA 4.800 -61 N N 119.740 -61 N ND2 112.900 -61 N H 9.610 -62 F HB2 1.800 -62 F HB3 2.630 -62 F CA 62.370 -62 F CB 40.600 -62 F HA 3.590 -62 F N 130.410 -62 F H 9.380 -62 F HE1 6.350 -63 F CA 59.460 -63 F CB 39.170 -63 F HA 3.370 -63 F N 113.180 -63 F H 6.260 -63 F HB2 2.070 -64 K HB2 1.390 -64 K HB3 1.720 -64 K CA 55.570 -64 K CB 33.430 -64 K HA 4.170 -64 K N 110.720 -64 K H 7.870 -64 K HD2 1.180 -64 K HE2 2.860 -64 K HG2 1.270 -65 D CA 55.510 -65 D CB 43.410 -65 D HA 4.740 -65 D N 114.550 -65 D H 7.340 -65 D HB2 2.850 -66 V CA 64.790 -66 V CB 33.360 -66 V HA 3.680 -66 V HB 1.580 -66 V N 118.380 -66 V H 6.990 -67 A CA 48.380 -67 A HA 4.470 -67 A N 118.920 -67 A H 7.900 -67 A HB -0.830 -68 P HD2 2.720 -68 P HD3 3.290 -68 P CA 64.650 -68 P CB 30.690 -68 P HA 4.330 -68 P HB2 1.100 -68 P HG2 1.040 -69 C HA 4.890 -69 C CA 60.210 -69 C CB 32.260 -69 C N 118.100 -69 C H 8.490 -69 C HB2 3.870 -70 T CA 63.440 -70 T CB 68.220 -70 T HA 4.200 -70 T HB 8.350 -70 T N 115.910 -70 T H 8.320 -70 T HG2 0.600 -71 D HB2 2.530 -71 D HB3 3.130 -71 D CA 53.560 -71 D CB 38.010 -71 D HA 4.700 -71 D N 124.390 -71 D H 7.570 -72 S HB2 3.910 -72 S HB3 4.040 -72 S CA 55.420 -72 S HA 5.170 -72 S N 120.290 -72 S H 8.360 -73 P CA 65.310 -73 P CB 32.330 -73 P HB2 2.350 -73 P HD2 3.990 -73 P HG2 2.210 -74 E HB2 2.360 -74 E HG2 2.110 -74 E HB3 2.490 -74 E HG3 2.200 -74 E CA 58.450 -74 E CB 29.670 -74 E HA 3.960 -74 E N 113.170 -74 E H 8.580 -75 F CA 56.850 -75 F CB 39.240 -75 F HA 4.300 -75 F N 117.820 -75 F H 7.580 -75 F HB2 2.380 -76 Y HB2 3.070 -76 Y HB3 3.400 -76 Y CA 59.370 -76 Y CB 38.480 -76 Y HA 4.300 -76 Y N 123.030 -76 Y H 8.690 -77 G HA2 4.050 -77 G HA3 3.440 -77 G CA 48.030 -77 G N 104.150 -77 G H 8.910 -78 K HB2 1.640 -78 K HB3 1.770 -78 K CA 58.290 -78 K CB 32.330 -78 K HA 4.070 -78 K N 120.560 -78 K H 6.540 -78 K HD2 1.490 -78 K HE2 2.860 -78 K HG2 1.380 -79 F CA 61.680 -79 F CB 38.830 -79 F HA 4.080 -79 F N 122.480 -79 F H 8.210 -79 F HB2 3.300 -80 K CA 59.450 -80 K CB 31.720 -80 K HA 3.470 -80 K N 118.100 -80 K H 8.510 -80 K HB2 1.490 -80 K HD2 1.060 -80 K HG2 1.610 -81 E HG2 2.200 -81 E HG3 2.350 -81 E CA 59.060 -81 E CB 29.730 -81 E HA 4.000 -81 E N 118.920 -81 E H 7.720 -81 E HB2 2.030 -82 G HA2 4.140 -82 G HA3 3.570 -82 G CA 46.940 -82 G N 109.080 -82 G H 7.970 -83 V CA 65.960 -83 V CB 31.650 -83 V HA 3.360 -83 V HB 1.510 -83 V N 124.110 -83 V H 8.310 -83 V HG1 0.670 -83 V HG2 -0.530 -84 A CA 54.780 -84 A CB 18.180 -84 A HA 4.080 -84 A N 120.560 -84 A H 7.590 -84 A HB 1.430 -85 S HB2 4.010 -85 S HB3 4.110 -85 S CA 59.250 -85 S CB 64.390 -85 S HA 4.390 -85 S N 110.720 -85 S H 8.120 -86 G HA2 4.250 -86 G HA3 3.980 -86 G CA 45.850 -86 G N 110.710 -86 G H 7.860 -87 N HD22 6.940 -87 N HD21 7.550 -87 N CA 52.140 -87 N CB 39.850 -87 N HA 4.940 -87 N N 118.100 -87 N ND2 113.170 -87 N H 8.140 -87 N HB2 2.730 -88 L CA 55.340 -88 L CB 43.610 -88 L HA 4.420 -88 L N 122.200 -88 L H 8.040 -88 L HB2 1.930 -89 N HB2 3.060 -89 N HD22 7.200 -89 N HB3 3.270 -89 N HD21 7.830 -89 N CA 54.200 -89 N CB 36.640 -89 N HA 5.450 -89 N N 126.310 -89 N ND2 112.350 -89 N H 9.090 -90 T CA 60.950 -90 T CB 69.790 -90 T HA 5.040 -90 T HB 4.250 -90 T N 119.480 -90 T H 9.210 -90 T HG2 1.340 -91 M HB2 1.810 -91 M HB3 1.900 -91 M CA 54.420 -91 M CB 36.230 -91 M HA 5.870 -91 M N 127.130 -91 M H 8.400 -91 M HG2 2.260 -92 F HB2 3.270 -92 F HB3 3.520 -92 F CA 56.510 -92 F CB 39.030 -92 F HA 4.960 -92 F N 119.730 -92 F H 8.670 -93 E HB2 2.000 -93 E HG2 2.180 -93 E HB3 2.090 -93 E HG3 2.350 -93 E CA 55.350 -93 E CB 32.190 -93 E HA 5.290 -93 E N 119.470 -93 E H 8.850 -94 Y HB2 2.570 -94 Y HB3 3.000 -94 Y CA 58.550 -94 Y CB 45.800 -94 Y HA 4.690 -94 Y N 125.470 -94 Y H 9.290 -95 T CA 62.100 -95 T CB 69.790 -95 T HA 4.880 -95 T HB 3.820 -95 T N 117.820 -95 T H 7.500 -95 T HG2 0.950 -96 F HB2 3.260 -96 F HB3 3.570 -96 F CA 52.620 -96 F CB 38.010 -96 F HA 5.550 -96 F N 126.570 -96 F H 8.890 -97 D HB2 2.190 -97 D HB3 3.150 -97 D CA 52.890 -97 D CB 40.880 -97 D HA 4.480 -97 D N 121.110 -97 D H 7.800 -98 Y HB2 2.710 -98 Y HB3 3.150 -98 Y CA 56.070 -98 Y CB 40.120 -98 Y HA 4.940 -98 Y N 117.830 -98 Y H 6.330 -99 Q HB2 1.620 -99 Q HE21 6.880 -99 Q HB3 1.870 -99 Q HE22 6.670 -99 Q CA 56.320 -99 Q CB 25.220 -99 Q HA 3.660 -99 Q N 127.400 -99 Q NE2 110.710 -99 Q H 9.420 -99 Q HG2 1.060 -100 M CA 54.270 -100 M CB 35.410 -100 M HA 4.550 -100 M N 109.900 -100 M H 7.080 -100 M HB2 1.990 -100 M HG2 2.160 -101 T CA 61.270 -101 T HA 4.330 -101 T HB 3.990 -101 T N 119.730 -101 T H 8.570 -101 T HG2 1.250 -102 P HD2 4.020 -102 P HD3 4.040 -102 P CA 64.110 -102 P CB 31.440 -102 P HB2 2.260 -102 P HG2 2.030 -103 T CA 62.120 -103 T CB 72.520 -103 T HA 4.500 -103 T HB 4.040 -103 T N 123.570 -103 T H 8.810 -103 T HG2 1.130 -104 K HB2 1.710 -104 K HB3 1.830 -104 K CA 56.650 -104 K CB 32.260 -104 K HA 4.710 -104 K N 130.390 -104 K H 8.950 -104 K HG2 1.410 -105 V CA 58.940 -105 V CB 36.020 -105 V HA 5.160 -105 V HB 1.830 -105 V N 118.650 -105 V H 9.140 -105 V HG1 0.470 -105 V HG2 -0.110 -106 K CA 55.290 -106 K CB 34.110 -106 K HA 4.620 -106 K N 120.840 -106 K H 9.210 -106 K HB2 1.710 -106 K HD2 1.260 -106 K HG2 1.550 -107 V CA 60.480 -107 V CB 33.150 -107 V HA 4.770 -107 V HB 2.170 -107 V N 126.560 -107 V H 9.000 -107 V HG1 0.460 -107 V HG2 0.570 -108 H HB2 2.920 -108 H HB3 3.410 -108 H CA 52.690 -108 H CB 34.660 -108 H HA 5.620 -108 H N 126.570 -108 H H 9.120 -109 M CA 53.930 -109 M CB 36.910 -109 M HA 5.940 -109 M N 124.390 -109 M H 9.260 -109 M HB2 2.130 -109 M HG2 2.590 -110 K CA 54.520 -110 K CB 36.300 -110 K HA 5.160 -110 K N 121.110 -110 K H 9.320 -110 K HB2 1.620 -110 K HD2 1.750 -110 K HG2 1.390 -111 K HB2 1.790 -111 K HG2 1.900 -111 K HB3 2.070 -111 K HG3 1.940 -111 K CA 57.210 -111 K CB 33.630 -111 K HA 4.430 -111 K N 124.660 -111 K H 8.370 -111 K HE2 3.070 -112 A CA 52.720 -112 A CB 19.820 -112 A HA 4.430 -112 A N 127.940 -112 A H 8.450 -112 A HB 1.480 -113 L HB2 1.480 -113 L HB3 1.740 -113 L CA 57.730 -113 L CB 41.630 -113 L HA 4.120 -113 L HG 1.660 -113 L N 123.020 -113 L H 8.880 -114 S HB2 3.780 -114 S HB3 3.890 -114 S CA 57.770 -114 S CB 64.260 -114 S HA 4.500 -114 S N 109.900 -114 S H 7.830 -115 G HA2 4.130 -115 G HA3 3.750 -115 G CA 45.370 -115 G N 109.900 -115 G H 8.320 -116 D CA 53.380 -116 D CB 40.470 -116 D HA 4.710 -116 D N 119.200 -116 D H 8.320 -116 D HB2 2.710 -117 S HB2 3.520 -117 S HB3 3.700 -117 S CA 57.960 -117 S CB 64.740 -117 S HA 4.560 -117 S N 112.630 -117 S H 7.330 -118 Y HB2 2.670 -118 Y HB3 2.830 -118 Y CA 57.750 -118 Y CB 42.180 -118 Y HA 4.810 -118 Y N 117.280 -118 Y H 8.860 -118 Y HD1 6.780 -118 Y HE1 6.510 -119 W HB2 2.210 -119 W HB3 2.520 -119 W CA 56.200 -119 W CB 33.080 -119 W HA 5.130 -119 W HE1 10.270 -119 W N 122.200 -119 W NE1 128.150 -119 W H 9.320 -120 V CA 61.490 -120 V CB 34.110 -120 V HA 4.330 -120 V HB 1.790 -120 V N 121.380 -120 V H 9.220 -120 V HG2 0.790 -121 F CA 55.510 -121 F CB 40.880 -121 F HA 5.980 -121 F N 125.210 -121 F H 9.290 -121 F HB2 3.080 -122 V CA 62.060 -122 V CB 35.680 -122 V HA 4.760 -122 V HB 2.470 -122 V N 125.210 -122 V H 9.180 -122 V HG2 1.070 -123 K HB2 1.560 -123 K HD2 1.270 -123 K HB3 1.720 -123 K HD3 1.390 -123 K CA 54.150 -123 K CB 36.430 -123 K HA 4.910 -123 K N 124.380 -123 K H 8.500 -123 K HG2 1.850 -124 R HB2 1.710 -124 R HB3 1.990 -124 R CA 58.140 -124 R CB 30.760 -124 R HA 4.310 -124 R N 123.020 -124 R H 8.960 -124 R HD2 3.260 -124 R HG2 1.540 -125 V CA 64.520 -125 V HA 3.940 -125 V HB 1.880 -125 V N 125.480 -125 V H 7.560 -125 V HG2 0.860 - -S2 -55 0.880836127226 K -70 0.724899095561 T -88 0.261005502438 L -96 0.956447575456 F - -pH -7.00 diff --git a/train_model/shifts/A043_bmr6313.tab b/train_model/shifts/A043_bmr6313.tab deleted file mode 100644 index 3b3971a..0000000 --- a/train_model/shifts/A043_bmr6313.tab +++ /dev/null @@ -1,1606 +0,0 @@ -DATA SEQUENCE SQEVMKNLSLNFGKALDECKKEMTLTDAINEDFYNFWKEGYEIKNRETGCAIMCLSTKLNMLDPEGNLHHGNAMEFAKKHGADETMAQQLIDIVHGCEKSTPANDDKCIWTLGVATCFKAEIHKLNWA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 S CA 56.830 -1 S HA 3.250 -1 S CB 65.830 -1 S HB2 3.810 -1 S HB3 3.330 -2 Q CA 57.830 -2 Q HA 4.210 -2 Q CB 28.130 -2 Q HB2 1.920 -2 Q HB3 1.920 -2 Q CG 33.530 -2 Q HG2 2.400 -2 Q HG3 2.150 -2 Q NE2 110.200 -2 Q HE21 7.240 -2 Q HE22 6.710 -2 Q C 179.500 -3 E N 119.140 -3 E H 8.490 -3 E CA 59.330 -3 E HA 3.870 -3 E CB 29.130 -3 E HB2 1.920 -3 E HB3 1.830 -3 E CG 36.030 -3 E HG2 2.200 -3 E HG3 2.200 -3 E C 178.900 -4 V N 119.740 -4 V H 7.480 -4 V CA 65.830 -4 V HA 3.670 -4 V CB 31.530 -4 V HB 1.550 -4 V HG1 0.680 -4 V HG2 0.800 -4 V CG1 20.630 -4 V CG2 22.530 -4 V C 178.200 -5 M N 117.740 -5 M H 8.090 -5 M CA 56.430 -5 M HA 4.330 -5 M CB 29.630 -5 M HB2 1.670 -5 M HB3 1.860 -5 M CG 31.830 -5 M HG2 2.350 -5 M HG3 2.160 -5 M HE 2.010 -5 M CE 16.630 -5 M C 179.400 -6 K N 119.940 -6 K H 8.010 -6 K CA 59.430 -6 K HA 4.000 -6 K CB 31.930 -6 K HB2 1.840 -6 K HB3 1.840 -6 K C 178.900 -7 N N 119.040 -7 N H 7.680 -7 N CA 56.330 -7 N HA 4.580 -7 N CB 38.930 -7 N HB2 2.920 -7 N HB3 2.920 -7 N ND2 114.600 -7 N HD21 7.860 -7 N HD22 7.320 -7 N C 179.500 -8 L N 121.940 -8 L H 9.200 -8 L CA 58.730 -8 L HA 3.870 -8 L CB 41.430 -8 L HB2 2.170 -8 L HB3 1.440 -8 L CG 26.830 -8 L HG 1.920 -8 L HD1 0.870 -8 L HD2 0.830 -8 L CD1 26.830 -8 L CD2 25.230 -8 L C 178.600 -9 S N 114.240 -9 S H 8.430 -9 S CA 62.730 -9 S HA 4.080 -9 S CB 63.330 -9 S HB2 4.320 -9 S HB3 4.320 -9 S C 175.000 -10 L N 121.940 -10 L H 8.160 -10 L CA 57.730 -10 L HA 4.150 -10 L CB 42.230 -10 L HB2 1.820 -10 L HB3 1.720 -10 L CG 26.930 -10 L HG 1.560 -10 L HD1 0.890 -10 L HD2 0.890 -10 L CD1 24.430 -10 L CD2 24.330 -10 L C 179.700 -11 N N 114.740 -11 N H 7.570 -11 N CA 57.130 -11 N HA 4.260 -11 N CB 38.930 -11 N HB2 2.070 -11 N HB3 1.910 -11 N ND2 115.300 -11 N HD21 7.420 -11 N HD22 7.070 -11 N C 176.900 -12 F N 123.040 -12 F H 9.020 -12 F CA 61.130 -12 F HA 4.070 -12 F CB 40.230 -12 F HB2 3.050 -12 F HB3 3.230 -12 F HD1 6.650 -12 F HD2 6.650 -12 F HE1 6.900 -12 F HE2 6.900 -12 F CD1 132.830 -12 F CE1 131.430 -12 F CZ 131.630 -12 F HZ 7.280 -12 F C 175.600 -13 G N 98.840 -13 G H 7.430 -13 G CA 45.130 -13 G HA2 3.930 -13 G HA3 3.670 -13 G C 175.300 -14 K N 121.140 -14 K H 6.920 -14 K CA 59.730 -14 K HA 3.940 -14 K CB 32.430 -14 K HB2 1.900 -14 K HB3 1.830 -14 K CG 25.130 -14 K HG2 1.650 -14 K HG3 1.500 -14 K CD 29.030 -14 K HD2 1.700 -14 K HD3 1.700 -14 K CE 41.830 -14 K HE2 2.880 -14 K HE3 2.800 -14 K C 177.800 -15 A N 118.740 -15 A H 8.100 -15 A CA 51.530 -15 A HA 4.670 -15 A HB 1.220 -15 A CB 17.030 -15 A C 176.900 -16 L N 121.040 -16 L H 7.370 -16 L CA 59.330 -16 L HA 3.370 -16 L CB 41.230 -16 L HB2 1.270 -16 L HB3 1.570 -16 L CG 26.430 -16 L HG 1.200 -16 L HD1 0.240 -16 L HD2 0.350 -16 L CD1 23.130 -16 L CD2 24.930 -16 L C 177.600 -17 D N 116.840 -17 D H 8.800 -17 D CA 57.630 -17 D HA 4.210 -17 D CB 39.630 -17 D HB2 2.510 -17 D HB3 2.570 -17 D C 178.900 -18 E N 120.140 -18 E H 7.630 -18 E CA 59.130 -18 E HA 4.000 -18 E CB 29.330 -18 E HB2 2.060 -18 E HB3 1.960 -18 E CG 35.930 -18 E HG2 2.260 -18 E HG3 2.110 -18 E C 178.900 -19 C N 116.840 -19 C H 7.850 -19 C CA 59.630 -19 C HA 4.160 -19 C CB 41.230 -19 C HB2 3.050 -19 C HB3 2.510 -19 C C 176.000 -20 K N 118.940 -20 K H 8.720 -20 K CA 60.230 -20 K HA 3.620 -20 K CB 32.430 -20 K HB2 1.930 -20 K HB3 1.780 -20 K CG 25.530 -20 K HG2 1.200 -20 K HG3 1.420 -20 K CD 29.830 -20 K HD2 1.580 -20 K HD3 1.560 -20 K CE 41.530 -20 K HE2 2.790 -20 K HE3 2.720 -20 K C 178.300 -21 K N 116.640 -21 K H 7.500 -21 K CA 58.530 -21 K HA 4.090 -21 K CB 32.430 -21 K HB2 1.890 -21 K HB3 1.890 -21 K CG 24.830 -21 K HG2 1.490 -21 K HG3 1.380 -21 K CD 28.930 -21 K HD2 1.630 -21 K HD3 1.630 -21 K CE 41.830 -21 K HE2 2.910 -21 K HE3 2.810 -21 K C 179.600 -22 E N 118.540 -22 E H 8.510 -22 E CA 59.030 -22 E HA 3.960 -22 E CB 30.430 -22 E HB2 2.060 -22 E HB3 1.970 -22 E CG 36.130 -22 E HG2 2.210 -22 E HG3 2.410 -22 E C 178.500 -23 M N 112.940 -23 M H 7.910 -23 M CA 55.130 -23 M HA 4.520 -23 M CB 32.930 -23 M HB2 1.790 -23 M HB3 2.280 -23 M CG 33.230 -23 M HG2 2.450 -23 M HG3 2.640 -23 M HE 2.040 -23 M CE 17.430 -23 M C 174.300 -24 T N 114.640 -24 T H 7.430 -24 T CA 62.230 -24 T HA 3.800 -24 T CB 67.330 -24 T HB 4.390 -24 T HG2 1.190 -24 T CG2 22.430 -24 T C 173.700 -25 L N 118.940 -25 L H 8.340 -25 L CA 52.830 -25 L HA 4.690 -25 L CB 42.530 -25 L HB2 1.610 -25 L HB3 1.580 -25 L CG 26.830 -25 L HG 1.580 -25 L HD1 0.740 -25 L HD2 0.790 -25 L CD1 25.130 -25 L CD2 21.930 -25 L C 177.000 -26 T N 113.340 -26 T H 9.300 -26 T CA 60.930 -26 T HA 4.470 -26 T CB 71.230 -26 T HB 4.530 -26 T HG2 1.380 -26 T CG2 21.030 -26 T C 174.100 -27 D N 116.140 -27 D H 8.430 -27 D CA 55.730 -27 D HA 4.290 -27 D CB 40.030 -27 D HB2 2.550 -27 D HB3 2.830 -27 D C 177.400 -28 A N 124.040 -28 A H 8.230 -28 A CA 54.830 -28 A HA 4.120 -28 A HB 1.320 -28 A CB 18.130 -28 A C 179.800 -29 I N 107.740 -29 I H 7.110 -29 I CA 63.230 -29 I HA 4.160 -29 I CB 37.830 -29 I HB 2.240 -29 I HG2 0.940 -29 I CG2 18.230 -29 I CG1 24.330 -29 I HG12 1.270 -29 I HG13 1.570 -29 I HD1 0.760 -29 I CD1 15.830 -29 I C 177.400 -30 N N 120.640 -30 N H 7.790 -30 N CA 56.630 -30 N HA 4.140 -30 N CB 36.930 -30 N HB2 2.860 -30 N HB3 2.620 -30 N ND2 110.100 -30 N HD21 7.540 -30 N HD22 7.090 -30 N C 177.600 -31 E N 118.040 -31 E H 7.730 -31 E CA 59.030 -31 E HA 3.990 -31 E CB 29.830 -31 E HB2 2.050 -31 E HB3 2.050 -31 E CG 35.830 -31 E HG2 2.270 -31 E HG3 2.390 -31 E C 178.300 -32 D N 118.040 -32 D H 7.290 -32 D CA 56.730 -32 D HA 4.510 -32 D CB 40.830 -32 D HB2 3.080 -32 D HB3 2.390 -32 D C 176.800 -33 F N 114.640 -33 F H 7.730 -33 F CA 62.830 -33 F HA 4.040 -33 F CB 38.630 -33 F HB2 2.880 -33 F HB3 3.010 -33 F HD1 7.220 -33 F HD2 7.220 -33 F HE1 6.990 -33 F HE2 6.990 -33 F CD1 132.430 -33 F CE1 131.330 -33 F CZ 129.530 -33 F HZ 7.010 -33 F C 179.100 -34 Y N 119.340 -34 Y H 8.490 -34 Y CA 60.230 -34 Y HA 4.340 -34 Y CB 37.730 -34 Y HB2 3.080 -34 Y HB3 2.970 -34 Y HD1 7.040 -34 Y HD2 7.040 -34 Y HE1 6.770 -34 Y HE2 6.770 -34 Y CD1 133.730 -34 Y CE1 118.730 -34 Y C 177.900 -35 N N 113.440 -35 N H 7.430 -35 N CA 52.930 -35 N HA 4.450 -35 N CB 37.930 -35 N HB2 1.760 -35 N HB3 1.390 -35 N ND2 115.400 -35 N HD21 6.950 -35 N HD22 7.220 -35 N C 174.300 -36 F N 120.440 -36 F H 6.880 -36 F CA 62.930 -36 F HA 3.370 -36 F CB 40.230 -36 F HB2 3.120 -36 F HB3 2.150 -36 F HD1 5.470 -36 F HD2 5.470 -36 F HE1 6.120 -36 F HE2 6.120 -36 F CD1 132.330 -36 F CE1 130.330 -36 F CZ 129.030 -36 F HZ 6.690 -36 F C 176.100 -37 W N 111.740 -37 W H 8.350 -37 W CA 55.530 -37 W HA 4.690 -37 W CB 29.330 -37 W HB2 3.770 -37 W HB3 2.910 -37 W CD1 128.730 -37 W CE3 122.430 -37 W NE1 127.200 -37 W HD1 7.370 -37 W HE3 7.380 -37 W CZ3 122.330 -37 W CZ2 114.930 -37 W HE1 9.950 -37 W HZ3 6.900 -37 W CH2 124.130 -37 W HZ2 7.300 -37 W HH2 6.920 -37 W C 175.600 -38 K N 122.040 -38 K H 7.830 -38 K CA 56.530 -38 K HA 4.190 -38 K CB 32.230 -38 K HB2 1.820 -38 K HB3 1.720 -38 K CG 24.830 -38 K HG2 1.420 -38 K HG3 1.310 -38 K CD 29.230 -38 K HD2 1.600 -38 K HD3 1.600 -38 K CE 42.130 -38 K HE2 2.970 -38 K HE3 2.970 -38 K C 178.000 -39 E N 131.440 -39 E H 9.250 -39 E CA 58.130 -39 E HA 3.710 -39 E CB 28.930 -39 E HB2 1.820 -39 E HB3 1.820 -39 E CG 35.630 -39 E HG2 1.960 -39 E HG3 2.020 -39 E C 177.400 -40 G N 114.040 -40 G H 9.010 -40 G CA 45.130 -40 G HA2 4.010 -40 G HA3 3.580 -40 G C 173.200 -41 Y N 121.640 -41 Y H 7.420 -41 Y CA 58.530 -41 Y HA 4.160 -41 Y CB 39.830 -41 Y HB2 2.550 -41 Y HB3 2.790 -41 Y HD1 6.710 -41 Y HD2 6.710 -41 Y HE1 6.660 -41 Y HE2 6.660 -41 Y CD1 134.230 -41 Y CE1 118.430 -41 Y C 174.400 -42 E N 128.640 -42 E H 7.690 -42 E CA 54.430 -42 E HA 4.160 -42 E CB 30.830 -42 E HB2 1.500 -42 E HB3 1.550 -42 E CG 35.630 -42 E HG2 1.780 -42 E HG3 2.020 -42 E C 173.900 -43 I N 124.140 -43 I H 8.210 -43 I CA 61.230 -43 I HA 3.780 -43 I CB 37.030 -43 I HB 1.510 -43 I HG2 0.720 -43 I CG2 19.030 -43 I CG1 27.430 -43 I HG12 0.850 -43 I HG13 1.420 -43 I HD1 0.420 -43 I CD1 13.830 -43 I C 175.600 -44 K N 124.240 -44 K H 9.030 -44 K CA 56.030 -44 K HA 4.320 -44 K CB 34.630 -44 K HB2 1.570 -44 K HB3 1.720 -44 K CG 24.230 -44 K HG2 1.160 -44 K HG3 1.160 -44 K CD 28.730 -44 K HD2 1.490 -44 K HD3 1.490 -44 K CE 41.730 -44 K HE2 2.800 -44 K HE3 2.800 -44 K C 176.100 -45 N N 118.040 -45 N H 7.560 -45 N CA 53.230 -45 N HA 4.660 -45 N CB 38.830 -45 N HB2 2.920 -45 N HB3 2.920 -45 N ND2 115.800 -45 N HD21 8.190 -45 N HD22 7.250 -45 N C 175.500 -46 R N 127.940 -46 R H 9.200 -46 R CA 59.830 -46 R HA 3.720 -46 R CB 29.630 -46 R HB2 1.890 -46 R HB3 1.740 -46 R CG 27.730 -46 R HG2 1.590 -46 R HG3 1.310 -46 R CD 42.430 -46 R HD2 3.290 -46 R HD3 3.070 -46 R NE 84.800 -46 R HE 9.450 -46 R HH11 6.780 -46 R HH12 6.780 -46 R HH21 7.080 -46 R HH22 7.080 -46 R C 178.300 -47 E N 115.440 -47 E H 8.850 -47 E CA 60.130 -47 E HA 3.930 -47 E CB 30.330 -47 E HB2 1.930 -47 E HB3 2.050 -47 E CG 37.530 -47 E HG2 2.220 -47 E HG3 2.500 -47 E C 178.200 -48 T N 120.240 -48 T H 7.840 -48 T CA 66.430 -48 T HA 4.330 -48 T CB 66.630 -48 T HB 3.880 -48 T HG2 0.930 -48 T CG2 23.030 -48 T C 177.300 -49 G N 108.640 -49 G H 7.550 -49 G CA 47.730 -49 G HA2 4.490 -49 G HA3 3.510 -49 G C 175.700 -50 C N 117.640 -50 C H 7.960 -50 C CA 55.630 -50 C HA 4.620 -50 C CB 35.130 -50 C HB2 3.170 -50 C HB3 3.330 -50 C C 177.000 -51 A N 122.740 -51 A H 8.720 -51 A CA 55.930 -51 A HA 3.800 -51 A HB 1.560 -51 A CB 18.130 -51 A C 178.400 -52 I N 117.440 -52 I H 8.470 -52 I CA 66.430 -52 I HA 3.740 -52 I CB 37.930 -52 I HB 1.920 -52 I HG2 0.890 -52 I CG2 17.930 -52 I CG1 30.630 -52 I HG12 0.950 -52 I HG13 2.270 -52 I HD1 0.590 -52 I CD1 13.530 -52 I C 177.500 -53 M N 121.040 -53 M H 8.030 -53 M CA 59.730 -53 M HA 4.130 -53 M CB 32.930 -53 M HB2 2.410 -53 M HB3 2.340 -53 M CG 30.930 -53 M HG2 2.690 -53 M HG3 2.420 -53 M HE 2.060 -53 M CE 16.430 -53 M C 178.000 -54 C N 121.040 -54 C H 8.210 -54 C CA 59.730 -54 C HA 4.210 -54 C CB 43.230 -54 C HB2 3.720 -54 C HB3 3.260 -54 C C 175.500 -55 L N 123.640 -55 L H 8.840 -55 L CA 57.430 -55 L HA 3.640 -55 L CB 40.530 -55 L HB2 1.480 -55 L HB3 0.420 -55 L CG 26.130 -55 L HG 1.750 -55 L HD1 0.520 -55 L HD2 0.440 -55 L CD1 26.630 -55 L CD2 21.530 -55 L C 179.500 -56 S N 113.440 -56 S H 8.260 -56 S CA 62.630 -56 S HA 3.930 -56 S CB 63.130 -56 S HB2 4.080 -56 S HB3 3.600 -56 S C 176.300 -57 T N 119.440 -57 T H 8.140 -57 T CA 66.630 -57 T HA 4.080 -57 T CB 68.430 -57 T HB 4.410 -57 T HG2 1.190 -57 T CG2 20.830 -57 T C 178.700 -58 K N 123.840 -58 K H 8.520 -58 K CA 59.130 -58 K HA 3.980 -58 K CB 32.230 -58 K HB2 1.860 -58 K HB3 1.700 -58 K CG 26.130 -58 K HG2 1.460 -58 K HG3 1.510 -58 K CD 28.830 -58 K HD2 1.470 -58 K HD3 1.470 -58 K CE 41.830 -58 K HE2 2.790 -58 K HE3 2.620 -58 K C 178.200 -59 L N 117.040 -59 L H 7.070 -59 L CA 54.330 -59 L HA 4.240 -59 L CB 42.530 -59 L HB2 1.490 -59 L HB3 1.470 -59 L CG 27.030 -59 L HG 1.510 -59 L HD1 0.370 -59 L HD2 0.900 -59 L CD1 26.730 -59 L CD2 22.630 -59 L C 175.400 -60 N N 115.140 -60 N H 8.100 -60 N CA 54.030 -60 N HA 4.580 -60 N CB 36.730 -60 N HB2 2.710 -60 N HB3 2.900 -60 N ND2 112.500 -60 N HD21 7.530 -60 N HD22 6.740 -60 N C 175.100 -61 M N 111.740 -61 M H 8.270 -61 M CA 56.830 -61 M HA 4.250 -61 M CB 35.030 -61 M HB2 1.860 -61 M HB3 2.250 -61 M CG 33.330 -61 M HG2 2.160 -61 M HG3 2.390 -61 M HE 1.640 -61 M CE 16.630 -61 M C 174.700 -62 L N 116.840 -62 L H 7.650 -62 L CA 52.930 -62 L HA 5.190 -62 L CB 43.730 -62 L HB2 1.720 -62 L HB3 1.230 -62 L CG 26.930 -62 L HG 1.220 -62 L HD1 0.880 -62 L HD2 0.670 -62 L CD1 25.330 -62 L CD2 21.730 -62 L C 177.100 -63 D N 126.140 -63 D H 9.770 -63 D CA 52.330 -63 D HA 4.720 -63 D CB 39.730 -63 D HB2 2.500 -63 D HB3 3.450 -63 D C 175.900 -64 P CD 51.330 -64 P CA 65.330 -64 P HA 4.310 -64 P CB 31.830 -64 P HB2 1.820 -64 P HB3 2.410 -64 P CG 27.930 -64 P HG2 1.930 -64 P HG3 2.100 -64 P HD2 3.940 -64 P HD3 3.660 -64 P C 177.470 -65 E N 114.340 -65 E H 7.910 -65 E CA 55.830 -65 E HA 4.240 -65 E CB 29.930 -65 E HB2 2.090 -65 E HB3 2.010 -65 E CG 36.830 -65 E HG2 2.130 -65 E HG3 2.130 -65 E C 176.400 -66 G N 108.140 -66 G H 8.340 -66 G CA 45.330 -66 G HA2 4.100 -66 G HA3 3.480 -66 G C 172.800 -67 N N 117.840 -67 N H 8.050 -67 N CA 51.530 -67 N HA 5.160 -67 N CB 40.230 -67 N HB2 2.750 -67 N HB3 2.960 -67 N ND2 114.600 -67 N HD21 8.030 -67 N HD22 6.650 -67 N C 175.100 -68 L N 124.240 -68 L H 10.720 -68 L CA 56.230 -68 L HA 4.410 -68 L CB 42.230 -68 L HB2 1.680 -68 L HB3 1.630 -68 L CG 26.030 -68 L HG 1.470 -68 L HD1 0.630 -68 L HD2 0.960 -68 L CD1 26.730 -68 L CD2 23.830 -68 L C 177.200 -69 H N 131.340 -69 H H 9.330 -69 H CA 56.530 -69 H HA 4.420 -69 H CB 31.330 -69 H HB2 2.460 -69 H HB3 3.110 -69 H ND1 250.000 -69 H CD2 117.930 -69 H CE1 139.930 -69 H NE2 165.000 -69 H HD2 6.900 -69 H HE1 7.590 -69 H C 175.000 -70 H N 127.340 -70 H H 8.940 -70 H CA 60.430 -70 H HA 3.970 -70 H CB 30.230 -70 H HB2 3.070 -70 H HB3 3.150 -70 H ND1 250.000 -70 H CD2 119.030 -70 H HD1 9.490 -70 H CE1 138.330 -70 H NE2 165.000 -70 H HD2 7.020 -70 H HE1 7.720 -70 H C 176.700 -71 G N 107.040 -71 G H 8.450 -71 G CA 47.530 -71 G HA2 4.090 -71 G HA3 3.850 -71 G C 177.100 -72 N N 124.540 -72 N H 11.060 -72 N CA 55.330 -72 N HA 4.610 -72 N CB 36.630 -72 N HB2 2.630 -72 N HB3 2.700 -72 N ND2 109.600 -72 N HD21 7.330 -72 N HD22 6.530 -72 N C 179.600 -73 A N 125.440 -73 A H 8.880 -73 A CA 55.630 -73 A HA 4.400 -73 A HB 1.510 -73 A CB 18.730 -73 A C 178.700 -74 M N 117.740 -74 M H 8.530 -74 M CA 58.430 -74 M HA 4.040 -74 M CB 31.430 -74 M HB2 2.200 -74 M HB3 2.150 -74 M CG 32.030 -74 M HG2 2.400 -74 M HG3 2.500 -74 M HE 2.020 -74 M CE 16.530 -74 M C 177.800 -75 E N 117.040 -75 E H 7.810 -75 E CA 59.230 -75 E HA 3.960 -75 E CB 29.330 -75 E HB2 2.130 -75 E HB3 2.130 -75 E CG 35.930 -75 E HG2 2.390 -75 E HG3 2.320 -75 E C 178.800 -76 F N 120.040 -76 F H 7.910 -76 F CA 61.530 -76 F HA 4.180 -76 F CB 39.430 -76 F HB2 3.480 -76 F HB3 3.290 -76 F HD1 7.320 -76 F HD2 7.320 -76 F HE1 7.220 -76 F HE2 7.220 -76 F CD1 133.130 -76 F CE1 132.430 -76 F CZ 129.430 -76 F HZ 7.070 -76 F C 176.100 -77 A N 119.340 -77 A H 8.540 -77 A CA 54.630 -77 A HA 3.870 -77 A HB 1.360 -77 A CB 16.730 -77 A C 179.600 -78 K N 115.840 -78 K H 8.330 -78 K CA 58.330 -78 K HA 4.550 -78 K CB 32.330 -78 K HB2 1.700 -78 K HB3 1.750 -78 K CG 25.030 -78 K HG2 1.580 -78 K HG3 1.270 -78 K CD 29.430 -78 K HD2 1.620 -78 K HD3 1.550 -78 K CE 41.530 -78 K HE2 2.790 -78 K HE3 2.810 -78 K C 180.500 -79 K N 120.240 -79 K H 7.930 -79 K CA 58.330 -79 K HA 3.780 -79 K CB 31.630 -79 K HB2 1.640 -79 K HB3 1.330 -79 K CG 24.230 -79 K HG2 0.710 -79 K HG3 0.930 -79 K CD 29.330 -79 K HD2 1.420 -79 K HD3 1.470 -79 K CE 41.830 -79 K HE2 2.810 -79 K HE3 2.810 -79 K C 177.200 -80 H N 113.140 -80 H H 6.720 -80 H CA 55.630 -80 H HA 4.650 -80 H CB 29.730 -80 H HB2 2.300 -80 H HB3 3.070 -80 H CD2 122.530 -80 H CE1 138.830 -80 H HD2 5.690 -80 H HE1 7.560 -80 H C 174.400 -81 G N 103.340 -81 G H 7.140 -81 G CA 45.430 -81 G HA2 4.330 -81 G HA3 3.540 -81 G C 174.200 -82 A N 123.140 -82 A H 8.160 -82 A CA 52.130 -82 A HA 4.300 -82 A HB 1.050 -82 A CB 19.430 -82 A C 176.800 -83 D N 119.640 -83 D H 7.810 -83 D CA 52.130 -83 D HA 4.620 -83 D CB 40.830 -83 D HB2 2.720 -83 D HB3 3.070 -83 D C 175.300 -84 E N 118.240 -84 E H 8.750 -84 E CA 60.630 -84 E HA 3.750 -84 E CB 29.630 -84 E HB2 2.010 -84 E HB3 2.050 -84 E CG 36.130 -84 E HG2 2.310 -84 E HG3 2.310 -84 E C 178.100 -85 T N 114.140 -85 T H 7.920 -85 T CA 66.230 -85 T HA 3.930 -85 T CB 68.230 -85 T HB 4.200 -85 T HG2 1.230 -85 T CG2 21.530 -85 T C 176.600 -86 M N 123.540 -86 M H 8.460 -86 M CA 59.230 -86 M HA 4.240 -86 M CB 32.130 -86 M HB2 2.110 -86 M HB3 1.720 -86 M CG 32.630 -86 M HG2 2.330 -86 M HG3 2.040 -86 M C 177.800 -87 A N 119.240 -87 A H 8.830 -87 A CA 55.830 -87 A HA 3.740 -87 A HB 1.410 -87 A CB 19.330 -87 A C 178.300 -88 Q N 115.040 -88 Q H 8.160 -88 Q CA 58.130 -88 Q HA 3.860 -88 Q CB 28.530 -88 Q HB2 2.230 -88 Q HB3 2.160 -88 Q CG 33.430 -88 Q HG2 2.380 -88 Q HG3 2.380 -88 Q NE2 115.200 -88 Q HE21 7.860 -88 Q HE22 6.790 -88 Q C 177.500 -89 Q N 118.440 -89 Q H 7.960 -89 Q CA 59.230 -89 Q HA 4.200 -89 Q CB 28.730 -89 Q HB2 2.240 -89 Q HB3 2.500 -89 Q CG 34.330 -89 Q HG2 2.310 -89 Q HG3 2.520 -89 Q NE2 109.900 -89 Q HE21 6.680 -89 Q HE22 7.220 -89 Q C 179.000 -90 L N 117.540 -90 L H 8.440 -90 L CA 58.330 -90 L HA 4.090 -90 L CB 42.430 -90 L HB2 2.300 -90 L HB3 1.370 -90 L CG 26.430 -90 L HG 2.210 -90 L HD1 0.870 -90 L HD2 1.160 -90 L CD1 26.630 -90 L CD2 24.530 -90 L C 178.300 -91 I N 119.840 -91 I H 7.960 -91 I CA 65.130 -91 I HA 3.190 -91 I CB 37.430 -91 I HB 1.820 -91 I HG2 0.440 -91 I CG2 17.430 -91 I CG1 30.530 -91 I HG12 0.890 -91 I HG13 1.520 -91 I HD1 0.680 -91 I CD1 13.830 -91 I C 177.200 -92 D N 120.240 -92 D H 8.670 -92 D CA 57.530 -92 D HA 4.450 -92 D CB 39.630 -92 D HB2 2.900 -92 D HB3 2.650 -92 D C 180.600 -93 I N 121.840 -93 I H 8.380 -93 I CA 65.130 -93 I HA 3.790 -93 I CB 38.030 -93 I HB 2.120 -93 I HG2 0.950 -93 I CG2 19.630 -93 I CG1 29.330 -93 I HG12 0.930 -93 I HG13 2.000 -93 I HD1 0.600 -93 I CD1 14.330 -93 I C 179.300 -94 V N 120.740 -94 V H 8.410 -94 V CA 68.530 -94 V HA 3.210 -94 V CB 30.830 -94 V HB 2.020 -94 V HG1 0.750 -94 V HG2 0.740 -94 V CG1 23.030 -94 V CG2 24.030 -94 V C 177.800 -95 H N 117.240 -95 H H 9.080 -95 H CA 57.930 -95 H HA 4.800 -95 H CB 29.130 -95 H HB2 3.230 -95 H HB3 3.340 -95 H CD2 121.730 -95 H CE1 137.930 -95 H HD2 7.600 -95 H HE1 8.370 -95 H C 178.200 -96 G N 106.240 -96 G H 8.560 -96 G CA 47.230 -96 G HA2 4.060 -96 G HA3 3.790 -96 G C 177.400 -97 C N 121.840 -97 C H 8.340 -97 C CA 56.630 -97 C HA 4.780 -97 C CB 38.630 -97 C HB2 3.250 -97 C HB3 2.920 -97 C C 177.600 -98 E N 124.540 -98 E H 9.100 -98 E CA 59.330 -98 E HA 3.930 -98 E CB 29.630 -98 E HB2 2.770 -98 E HB3 2.250 -98 E CG 36.530 -98 E HG2 2.470 -98 E HG3 2.670 -98 E C 178.400 -99 K N 115.440 -99 K H 7.560 -99 K CA 57.630 -99 K HA 4.270 -99 K CB 32.430 -99 K HB2 1.900 -99 K HB3 1.900 -99 K CG 24.630 -99 K HG2 1.450 -99 K HG3 1.450 -99 K CD 28.630 -99 K HD2 1.590 -99 K HD3 1.590 -99 K CE 41.730 -99 K HE2 2.790 -99 K HE3 2.790 -99 K C 178.200 -100 S N 112.140 -100 S H 8.100 -100 S CA 59.030 -100 S HA 4.340 -100 S CB 63.430 -100 S HB2 3.770 -100 S HB3 4.020 -100 S C 174.700 -101 T N 122.940 -101 T H 7.360 -101 T CA 61.630 -101 T HA 4.380 -101 T CB 69.630 -101 T HB 3.680 -101 T HG2 1.060 -101 T CG2 20.230 -101 T C 171.900 -102 P CD 51.330 -102 P CA 62.930 -102 P HA 4.330 -102 P CB 32.030 -102 P HB2 1.910 -102 P HB3 2.340 -102 P CG 27.630 -102 P HG2 2.110 -102 P HG3 1.980 -102 P HD2 3.670 -102 P HD3 4.080 -102 P C 177.220 -103 A N 124.240 -103 A H 8.440 -103 A CA 52.830 -103 A HA 4.090 -103 A HB 1.240 -103 A CB 18.530 -103 A C 177.200 -104 N N 119.540 -104 N H 8.130 -104 N CA 53.030 -104 N HA 4.590 -104 N CB 42.730 -104 N HB2 2.700 -104 N HB3 2.750 -104 N ND2 114.100 -104 N HD21 8.040 -104 N HD22 7.120 -104 N C 174.000 -105 D N 125.240 -105 D H 8.780 -105 D CA 56.030 -105 D HA 4.270 -105 D CB 40.530 -105 D HB2 2.500 -105 D HB3 2.640 -105 D C 176.100 -106 D N 118.540 -106 D H 9.080 -106 D CA 52.330 -106 D HA 4.700 -106 D CB 40.030 -106 D HB2 2.450 -106 D HB3 3.030 -106 D C 176.500 -107 K N 124.840 -107 K H 8.890 -107 K CA 57.430 -107 K HA 4.290 -107 K CB 31.830 -107 K HB2 2.060 -107 K HB3 1.830 -107 K CG 24.830 -107 K HG2 1.590 -107 K HG3 1.520 -107 K CD 27.930 -107 K HD2 1.550 -107 K HD3 1.490 -107 K CE 41.930 -107 K HE2 2.790 -107 K HE3 2.790 -107 K C 180.800 -108 C N 119.140 -108 C H 8.620 -108 C CA 61.830 -108 C HA 4.170 -108 C HB2 3.880 -108 C HB3 3.060 -108 C C 176.000 -109 I N 120.840 -109 I H 7.310 -109 I CA 63.730 -109 I HA 3.650 -109 I CB 36.830 -109 I HB 1.940 -109 I HG2 0.890 -109 I CG2 17.230 -109 I CG1 28.530 -109 I HG12 1.160 -109 I HG13 1.550 -109 I HD1 0.850 -109 I CD1 11.330 -109 I C 179.000 -110 W N 122.140 -110 W H 8.380 -110 W CA 62.430 -110 W HA 4.210 -110 W CB 29.330 -110 W HB2 3.250 -110 W HB3 3.340 -110 W CD1 129.230 -110 W CE3 120.630 -110 W NE1 129.800 -110 W HD1 7.590 -110 W HE3 7.530 -110 W CZ3 124.130 -110 W CZ2 115.230 -110 W HE1 10.010 -110 W HZ3 7.300 -110 W CH2 126.330 -110 W HZ2 7.530 -110 W HH2 7.390 -110 W C 177.100 -111 T N 113.740 -111 T H 8.350 -111 T CA 67.730 -111 T HA 3.400 -111 T CB 68.230 -111 T HB 4.210 -111 T HG2 1.220 -111 T CG2 22.330 -111 T C 175.800 -112 L N 120.840 -112 L H 7.750 -112 L CA 58.030 -112 L HA 3.830 -112 L CB 42.030 -112 L HB2 1.910 -112 L HB3 1.440 -112 L CG 26.230 -112 L HG 1.540 -112 L HD1 0.630 -112 L HD2 0.590 -112 L CD1 23.530 -112 L CD2 24.530 -112 L C 178.600 -113 G N 108.840 -113 G H 7.900 -113 G CA 47.130 -113 G HA2 3.690 -113 G HA3 3.690 -113 G C 175.800 -114 V N 124.740 -114 V H 8.010 -114 V CA 67.130 -114 V HA 3.030 -114 V CB 31.330 -114 V HB 1.690 -114 V HG1 0.610 -114 V HG2 -0.330 -114 V CG1 21.030 -114 V CG2 21.030 -114 V C 178.000 -115 A N 120.240 -115 A H 8.700 -115 A CA 55.230 -115 A HA 3.960 -115 A HB 1.410 -115 A CB 18.630 -115 A C 179.100 -116 T N 112.640 -116 T H 8.680 -116 T CA 66.330 -116 T HA 3.780 -116 T CB 68.430 -116 T HB 4.250 -116 T HG2 1.210 -116 T CG2 21.730 -116 T C 177.000 -117 C N 125.740 -117 C H 7.890 -117 C CA 59.430 -117 C HA 4.320 -117 C HB2 3.340 -117 C HB3 3.140 -117 C C 175.100 -118 F N 124.140 -118 F H 8.830 -118 F CA 60.930 -118 F HA 3.890 -118 F CB 39.430 -118 F HB2 2.860 -118 F HB3 3.420 -118 F HD1 7.050 -118 F HD2 7.050 -118 F HE1 7.280 -118 F HE2 7.280 -118 F CD1 133.330 -118 F CE1 131.630 -118 F CZ 129.830 -118 F HZ 7.050 -118 F C 175.900 -119 K N 118.940 -119 K H 8.540 -119 K CA 59.130 -119 K HA 3.940 -119 K CB 33.330 -119 K HB2 1.750 -119 K HB3 1.590 -119 K CG 24.930 -119 K HG2 1.500 -119 K HG3 1.370 -119 K CD 29.330 -119 K HD2 1.690 -119 K HD3 1.690 -119 K CE 42.030 -119 K HE2 2.900 -119 K HE3 2.800 -119 K C 177.300 -120 A N 118.740 -120 A H 7.580 -120 A CA 55.230 -120 A HA 4.180 -120 A HB 1.530 -120 A CB 17.730 -120 A C 181.400 -121 E N 117.540 -121 E H 7.980 -121 E CA 58.330 -121 E HA 3.930 -121 E CB 29.630 -121 E HB2 1.930 -121 E HB3 1.870 -121 E CG 35.130 -121 E HG2 2.450 -121 E HG3 2.260 -121 E C 179.000 -122 I N 120.640 -122 I H 8.190 -122 I CA 61.530 -122 I HA 3.500 -122 I CB 34.530 -122 I HB 2.160 -122 I HG2 0.490 -122 I CG2 19.230 -122 I CG1 26.330 -122 I HG12 1.130 -122 I HG13 0.560 -122 I HD1 0.380 -122 I CD1 9.830 -122 I C 179.500 -123 H N 118.540 -123 H H 8.380 -123 H CA 59.130 -123 H HA 4.610 -123 H CB 28.130 -123 H HB2 3.230 -123 H HB3 3.230 -123 H CD2 125.830 -123 H CE1 139.030 -123 H HD2 7.140 -123 H HE1 8.190 -123 H C 179.500 -124 K N 120.740 -124 K H 7.700 -124 K CA 59.330 -124 K HA 3.900 -124 K CB 32.330 -124 K HB2 1.830 -124 K HB3 1.830 -124 K CG 25.230 -124 K HG2 1.330 -124 K HG3 1.560 -124 K CD 29.530 -124 K HD2 1.600 -124 K HD3 1.600 -124 K CE 41.730 -124 K HE2 2.760 -124 K HE3 2.760 -124 K C 178.000 -125 L N 117.140 -125 L H 6.910 -125 L CA 54.930 -125 L HA 3.760 -125 L CB 41.030 -125 L HB2 0.760 -125 L HB3 -0.040 -125 L CG 25.830 -125 L HG 1.130 -125 L HD1 -0.340 -125 L HD2 0.320 -125 L CD1 24.430 -125 L CD2 21.630 -125 L C 175.900 -126 N N 111.840 -126 N H 7.950 -126 N CA 54.230 -126 N HA 4.460 -126 N CB 36.930 -126 N HB2 2.810 -126 N HB3 3.190 -126 N ND2 111.600 -126 N HD21 7.490 -126 N HD22 6.780 -126 N C 175.700 -127 W N 116.640 -127 W H 7.520 -127 W CA 54.930 -127 W HA 4.710 -127 W CB 29.830 -127 W HB2 3.050 -127 W HB3 2.850 -127 W CD1 124.330 -127 W CE3 120.830 -127 W NE1 126.800 -127 W HD1 6.710 -127 W HE3 7.180 -127 W CZ3 121.930 -127 W CZ2 115.830 -127 W HE1 9.980 -127 W HZ3 6.660 -127 W CH2 125.730 -127 W HZ2 7.410 -127 W HH2 7.060 -127 W C 173.300 -128 A N 123.740 -128 A H 7.580 -128 A CA 53.130 -128 A HA 3.720 -128 A HB 0.710 -128 A CB 20.930 -128 A C 181.100 - -S2 -1 0.851879574695 S -2 0.85781208235 Q -3 0.863088928663 E -4 0.871988314305 V -5 0.877288094816 M -6 0.884658978262 K -7 0.886277938401 N -8 0.877614235969 L -9 0.872826273191 S -10 0.871477649526 L -11 0.873948678216 N -12 0.864751635593 F -13 0.851867890476 G -14 0.855266519294 K -15 0.873637118459 A -16 0.899333346387 L -17 0.90967178171 D -18 0.907939894038 E -19 0.902720363083 C -20 0.8998008251 K -21 0.889697226211 K -22 0.872374799271 E -23 0.84866795486 M -24 0.826478722782 T -25 0.825743291591 L -26 0.828301632309 T -27 0.848375423768 D -28 0.856702403235 A -29 0.874718562459 I -30 0.887524481871 N -31 0.901555686023 E -32 0.906788806551 D -33 0.896293823314 F -34 0.879792808851 Y -35 0.866841742283 N -36 0.862776644581 F -37 0.854026974869 W -38 0.832871580588 K -39 0.822581688034 E -40 0.807976521656 G -41 0.806168970489 Y -42 0.780666452123 E -43 0.707326300732 I -44 0.704249544267 K -45 0.736714983043 N -46 0.854481104105 R -47 0.8980897148 E -48 0.906532261905 T -49 0.896988365764 G -50 0.889905547255 C -51 0.887701445234 A -52 0.888576516498 I -53 0.888981145873 M -54 0.88829380216 C -55 0.895986541682 L -56 0.900129212123 S -57 0.897396984198 T -58 0.857236215358 K -59 0.824451846573 L -60 0.810418932982 N -61 0.835675786744 M -62 0.858235427131 L -63 0.844611561932 D -64 0.780723550465 P -65 0.727035493709 E -66 0.706155531049 G -67 0.739728074356 N -68 0.801058635766 L -69 0.86047341556 H -70 0.8992251903 H -71 0.896111911994 G -72 0.889003739303 N -73 0.871173910087 A -74 0.87258248467 M -75 0.876767255432 E -76 0.883192981017 F -77 0.880910012548 A -78 0.865706884629 K -79 0.838305397731 K -80 0.793744279333 H -81 0.74898954807 G -82 0.749648476682 A -83 0.788995126708 D -84 0.855295685352 E -85 0.884562689584 T -86 0.883850093368 M -87 0.878792563918 A -88 0.872096388567 Q -89 0.877146915787 Q -90 0.886329444916 L -91 0.904339266818 I -92 0.918679736654 D -93 0.919758131224 I -94 0.91449816003 V -95 0.899708214551 H -96 0.89161520228 G -97 0.883208507007 C -98 0.863729727248 E -99 0.827119497796 K -100 0.777117800354 S -101 0.731818976488 T -102 0.677146212591 P -103 0.688090319456 A -104 0.71942154529 N -105 0.797435625956 D -106 0.816447279491 D -107 0.843385146287 K -108 0.862508713485 C -109 0.893904833271 I -110 0.902092722052 W -111 0.89603417942 T -112 0.88589397727 L -113 0.883340903023 G -114 0.89802975531 V -115 0.895571218577 A -116 0.888020200338 T -117 0.858386979192 C -118 0.858265214488 F -119 0.861146913557 K -120 0.87979489243 A -121 0.886402971149 E -122 0.891391181091 I -123 0.89464048165 H -124 0.879979232677 K -125 0.864545148828 L -126 0.849191877378 N -127 0.841066291309 W -128 0.83755721766 A - -pH -6.50 diff --git a/train_model/shifts/A044_bmr6391.tab b/train_model/shifts/A044_bmr6391.tab deleted file mode 100644 index 9749da0..0000000 --- a/train_model/shifts/A044_bmr6391.tab +++ /dev/null @@ -1,1658 +0,0 @@ -DATA SEQUENCE MFREMPGGPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADILVVFARGAHGDFHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTTHSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDIRGIQSLYG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -99 M CA 54.740 -99 M HA 4.140 -99 M CB 32.920 -99 M HB3 2.140 -99 M CG 30.730 -99 M HG3 2.560 -100 F C 175.080 -100 F CA 57.840 -100 F HA 4.740 -100 F CB 39.870 -100 F HB3 3.070 -101 R N 123.440 -101 R H 8.290 -101 R C 175.390 -101 R CA 55.750 -101 R HA 4.310 -101 R CB 31.240 -101 R HB3 1.800 -101 R HB2 1.700 -101 R CG 26.980 -101 R HG3 1.600 -101 R CD 43.190 -101 R HD2 3.190 -102 E N 122.030 -102 E H 8.370 -102 E C 176.140 -102 E CA 56.580 -102 E HA 4.170 -102 E CB 30.220 -102 E HB3 1.920 -102 E CG 36.150 -102 E HG3 2.370 -103 M N 122.050 -103 M H 8.350 -103 M C 174.140 -103 M CA 52.960 -104 P C 177.420 -104 P CA 63.360 -104 P HA 4.400 -104 P CB 32.090 -104 P HB3 2.280 -104 P HB2 1.920 -104 P CG 27.480 -104 P HG3 2.000 -104 P CD 50.520 -104 P HD3 3.790 -104 P HD2 3.670 -105 G N 109.170 -105 G H 8.420 -105 G C 174.220 -105 G CA 45.150 -105 G HA3 3.920 -106 G N 108.350 -106 G H 8.150 -106 G C 172.320 -106 G CA 43.930 -106 G HA3 3.960 -106 G HA2 4.080 -107 P C 175.790 -107 P CA 63.350 -107 P HA 4.390 -107 P CB 32.350 -107 P HB3 2.120 -107 P HB2 1.780 -107 P CG 27.260 -107 P HG3 1.990 -107 P CD 49.620 -107 P HD3 3.600 -107 P HD2 3.550 -108 V N 110.230 -108 V H 7.270 -108 V C 176.550 -108 V CA 59.410 -108 V HA 4.480 -108 V CB 35.670 -108 V HB 2.200 -108 V CG1 23.100 -108 V HG1 0.770 -108 V CG2 18.190 -108 V HG2 0.700 -109 W N 122.400 -109 W H 8.210 -109 W C 177.060 -109 W CA 58.310 -109 W HA 4.520 -109 W CB 29.840 -109 W HB3 3.490 -109 W HB2 3.390 -109 W CD1 126.980 -109 W HD1 7.530 -109 W CZ2 112.720 -109 W HZ2 7.420 -109 W NE1 128.270 -109 W HE1 10.190 -110 R N 124.630 -110 R H 9.240 -110 R C 175.420 -110 R CA 55.470 -110 R HA 4.530 -110 R CB 28.710 -110 R HB3 2.150 -110 R HB2 1.850 -110 R CG 27.300 -110 R HG3 1.840 -110 R HG2 1.680 -110 R CD 43.040 -110 R HD2 3.250 -110 R NE 86.180 -110 R HE 7.180 -111 K N 115.510 -111 K H 7.550 -111 K C 174.490 -111 K CA 54.440 -111 K HA 4.580 -111 K CB 34.110 -111 K HB3 2.090 -111 K HB2 2.010 -111 K CG 23.000 -111 K HG3 1.520 -111 K HG2 1.280 -111 K CD 30.110 -111 K HD3 1.890 -111 K HD2 1.810 -111 K CE 41.730 -111 K HE2 3.070 -112 H N 113.730 -112 H H 8.480 -112 H C 172.930 -112 H CA 53.660 -112 H HA 4.880 -112 H CB 30.220 -112 H HB3 3.460 -112 H HB2 2.960 -112 H CD2 116.840 -112 H HD2 6.850 -112 H CE1 137.270 -112 H HE1 8.580 -113 Y N 120.470 -113 Y H 7.070 -113 Y C 173.950 -113 Y CA 56.720 -113 Y HA 4.890 -113 Y CB 38.350 -113 Y HB3 2.930 -113 Y HB2 2.790 -113 Y CD1 132.410 -113 Y HD1 7.020 -113 Y CE1 117.030 -113 Y HE1 6.730 -114 I N 128.370 -114 I H 8.320 -114 I C 175.400 -114 I CA 59.100 -114 I HA 4.220 -114 I CB 40.330 -114 I HB 1.360 -114 I CG1 28.070 -114 I HG13 0.810 -114 I HG12 0.250 -114 I CG2 16.860 -114 I HG2 0.430 -114 I CD1 12.700 -114 I HD1 0.120 -115 T N 117.240 -115 T H 9.270 -115 T C 174.700 -115 T CA 58.680 -115 T HA 5.390 -115 T CB 72.620 -115 T HB 4.150 -115 T CG2 22.020 -115 T HG2 1.150 -116 Y N 117.280 -116 Y H 8.670 -116 Y C 171.950 -116 Y CA 55.090 -116 Y HA 5.890 -116 Y CB 43.160 -116 Y HB3 2.380 -116 Y HB2 3.010 -117 R N 118.880 -117 R H 8.330 -117 R C 174.310 -117 R CA 54.680 -117 R HA 4.730 -117 R CB 35.370 -117 R HB3 1.580 -117 R CG 27.420 -117 R HG3 1.660 -117 R CD 43.540 -117 R HD3 3.050 -117 R HD2 2.920 -117 R NE 84.820 -117 R HE 7.280 -118 I N 127.040 -118 I H 9.200 -118 I C 175.270 -118 I CA 61.420 -118 I HA 4.410 -118 I CB 36.800 -118 I HB 1.810 -118 I CG1 28.020 -118 I HG13 1.830 -118 I HG12 0.920 -118 I CG2 16.790 -118 I HG2 0.210 -118 I CD1 13.550 -118 I HD1 1.140 -119 N N 128.340 -119 N H 9.680 -119 N C 173.940 -119 N CA 56.290 -119 N HA 4.390 -119 N CB 41.580 -119 N HB3 2.590 -119 N HB2 3.150 -119 N ND2 115.450 -119 N HD21 7.530 -119 N HD22 7.060 -120 N N 113.230 -120 N H 7.870 -120 N C 169.910 -120 N CA 52.000 -120 N HA 4.700 -120 N CB 38.410 -120 N HB3 3.110 -120 N HB2 3.020 -120 N ND2 115.030 -120 N HD21 7.880 -120 N HD22 7.020 -121 Y N 114.300 -121 Y H 8.550 -121 Y C 176.180 -121 Y CA 58.770 -121 Y HA 4.130 -121 Y CB 40.780 -121 Y HB3 2.870 -121 Y HB2 2.650 -121 Y CD1 132.200 -121 Y HD1 6.990 -121 Y CE1 118.340 -121 Y HE1 6.910 -122 T CA 58.660 -122 T HA 4.380 -122 T CB 66.950 -122 T HB 3.460 -122 T CG2 18.860 -122 T HG2 0.530 -123 P C 177.260 -123 P CA 62.970 -123 P HA 4.690 -123 P CB 31.670 -123 P HB3 2.280 -123 P HB2 2.140 -123 P CG 26.720 -123 P HG3 2.020 -123 P CD 50.330 -123 P HD3 3.930 -123 P HD2 3.590 -124 D N 121.740 -124 D H 8.880 -124 D C 175.910 -124 D CA 56.100 -124 D HA 4.150 -124 D CB 41.850 -124 D HB3 2.820 -124 D HB2 2.640 -125 M N 113.060 -125 M H 7.000 -125 M C 174.900 -125 M CA 53.370 -125 M HA 4.650 -125 M CB 39.160 -125 M HB3 2.300 -125 M HB2 1.480 -125 M CG 32.000 -125 M HG3 2.420 -125 M HG2 2.160 -125 M CE 16.580 -125 M HE 1.840 -126 N N 118.610 -126 N H 8.960 -126 N C 177.390 -126 N CA 53.290 -126 N HA 4.670 -126 N CB 38.310 -126 N HB3 2.970 -126 N HB2 2.890 -126 N ND2 115.120 -126 N HD21 7.700 -126 N HD22 7.000 -127 R N 125.750 -127 R H 8.980 -127 R C 178.130 -127 R CA 60.470 -127 R HA 3.820 -127 R CB 29.820 -127 R HB3 1.420 -127 R HB2 1.530 -127 R CG 26.520 -127 R HG3 1.050 -127 R CD 43.130 -127 R HD3 2.710 -127 R HD2 2.640 -127 R NE 86.210 -127 R HE 6.900 -128 E N 116.120 -128 E H 9.120 -128 E C 179.470 -128 E CA 59.550 -128 E HA 4.150 -128 E CB 28.560 -128 E HB3 2.050 -128 E CG 36.380 -128 E HG3 2.380 -128 E HG2 2.240 -129 D N 119.580 -129 D H 7.520 -129 D C 179.320 -129 D CA 57.140 -129 D HA 4.710 -129 D CB 40.760 -129 D HB3 2.920 -129 D HB2 2.710 -130 V N 123.760 -130 V H 7.800 -130 V C 177.310 -130 V CA 66.770 -130 V HA 3.600 -130 V CB 31.290 -130 V HB 2.660 -130 V CG1 21.520 -130 V HG1 1.000 -130 V CG2 24.180 -130 V HG2 1.060 -131 D N 118.220 -131 D H 8.430 -131 D C 179.740 -131 D CA 58.000 -131 D HA 4.420 -131 D CB 40.350 -131 D HB3 2.750 -131 D HB2 2.850 -132 Y N 119.310 -132 Y H 8.230 -132 Y C 176.530 -132 Y CA 61.630 -132 Y HA 4.270 -132 Y CB 38.720 -132 Y HB3 3.180 -132 Y HB2 3.390 -132 Y CD1 132.620 -132 Y HD1 7.230 -132 Y CE1 117.070 -132 Y HE1 6.790 -133 A N 121.080 -133 A H 8.130 -133 A C 179.440 -133 A CA 55.550 -133 A HA 4.010 -133 A CB 18.370 -133 A HB 1.570 -134 I N 113.750 -134 I H 8.080 -134 I C 177.320 -134 I CA 62.300 -134 I HA 3.570 -134 I CB 35.770 -134 I HB 2.200 -134 I CG1 27.870 -134 I HG13 1.680 -134 I HG12 1.270 -134 I CG2 18.850 -134 I HG2 0.820 -134 I CD1 8.980 -134 I HD1 0.400 -135 R N 119.470 -135 R H 8.300 -135 R C 179.910 -135 R CA 60.180 -135 R HA 4.170 -135 R CB 30.160 -135 R HB3 2.140 -135 R HB2 2.040 -135 R CG 27.020 -135 R HG3 1.850 -135 R HG2 1.700 -135 R CD 43.790 -135 R HD3 3.360 -135 R NE 86.610 -135 R HE 7.360 -136 K N 118.940 -136 K H 8.610 -136 K C 178.800 -136 K CA 58.380 -136 K HA 4.720 -136 K CB 31.300 -136 K HB3 1.730 -136 K CG 24.690 -136 K HG3 1.580 -136 K HG2 1.350 -136 K HD3 1.060 -136 K HE3 3.100 -137 A N 123.150 -137 A H 8.040 -137 A C 178.750 -137 A CA 55.460 -137 A HA 3.960 -137 A CB 19.500 -137 A HB 1.150 -138 F N 113.790 -138 F H 7.720 -138 F C 178.810 -138 F CA 63.770 -138 F HA 3.770 -138 F CB 38.610 -138 F HB3 2.710 -138 F HB2 2.670 -138 F CD1 131.090 -138 F HD1 5.630 -138 F CE1 129.920 -138 F HE1 5.920 -138 F CZ 126.510 -138 F HZ 6.430 -139 Q N 118.770 -139 Q H 8.110 -139 Q C 177.930 -139 Q CA 58.320 -139 Q HA 4.250 -139 Q CB 28.530 -139 Q HB3 2.320 -139 Q CG 34.150 -139 Q HG3 2.610 -139 Q HG2 2.510 -139 Q NE2 113.990 -139 Q HE21 7.650 -139 Q HE22 7.000 -140 V N 117.180 -140 V H 7.720 -140 V C 178.300 -140 V CA 66.090 -140 V HA 3.680 -140 V CB 31.000 -140 V HB 2.160 -140 V CG1 21.890 -140 V HG1 0.510 -140 V CG2 22.980 -140 V HG2 1.180 -141 W N 116.380 -141 W H 6.710 -141 W C 180.680 -141 W CA 58.310 -141 W HA 4.860 -141 W CB 30.440 -141 W HB3 3.230 -141 W HB2 3.110 -141 W CD1 127.350 -141 W HD1 6.850 -141 W CE3 119.080 -141 W HE3 7.390 -141 W CZ3 120.900 -141 W HZ3 6.760 -141 W CH2 124.290 -141 W HH2 6.680 -141 W CZ2 114.390 -141 W HZ2 7.050 -141 W NE1 128.440 -141 W HE1 9.800 -142 S N 117.780 -142 S H 9.070 -142 S C 175.910 -142 S CA 61.320 -142 S HA 4.390 -142 S CB 63.710 -142 S HB3 4.390 -142 S HB2 4.190 -143 N N 115.120 -143 N H 8.100 -143 N C 176.880 -143 N CA 54.890 -143 N HA 4.690 -143 N CB 39.070 -143 N HB3 3.060 -143 N HB2 2.980 -143 N ND2 112.690 -143 N HD21 7.640 -143 N HD22 7.020 -144 V N 106.010 -144 V H 7.160 -144 V C 174.690 -144 V CA 60.240 -144 V HA 4.890 -144 V CB 32.540 -144 V HB 2.710 -144 V CG1 21.660 -144 V HG1 0.970 -144 V CG2 19.070 -144 V HG2 1.200 -145 T N 110.280 -145 T H 7.510 -145 T C 173.310 -145 T CA 59.920 -145 T HA 5.260 -145 T CB 72.310 -145 T HB 4.040 -145 T CG2 24.300 -145 T HG2 1.490 -146 P C 176.190 -146 P CA 62.190 -146 P HA 4.790 -146 P CB 30.940 -146 P HB3 2.150 -146 P HB2 1.680 -146 P CG 27.000 -146 P HG3 2.030 -146 P HG2 1.400 -146 P CD 51.130 -146 P HD3 3.760 -146 P HD2 3.360 -147 L N 116.670 -147 L H 7.040 -147 L C 176.310 -147 L CA 54.620 -147 L HA 4.210 -147 L CB 42.990 -147 L HB3 0.300 -147 L HB2 1.350 -147 L CG 27.270 -147 L HG 1.020 -147 L CD1 25.280 -147 L HD1 0.240 -147 L CD2 22.140 -147 L HD2 0.480 -148 K N 122.330 -148 K H 8.160 -148 K C 173.820 -148 K CA 54.310 -148 K HA 4.320 -148 K CB 35.040 -148 K HB3 1.670 -148 K HB2 1.460 -148 K CG 24.730 -148 K HG3 1.270 -148 K CD 28.600 -148 K HD3 1.600 -148 K CE 42.020 -148 K HE3 2.950 -149 F N 119.400 -149 F H 8.250 -149 F C 176.680 -149 F CA 55.490 -149 F HA 5.760 -149 F CB 41.570 -149 F HB3 2.240 -149 F HB2 2.580 -149 F CD1 133.050 -149 F HD1 6.940 -150 S N 116.580 -150 S H 8.090 -150 S C 171.220 -150 S CA 56.720 -150 S HA 4.670 -150 S CB 65.740 -150 S HB3 3.570 -150 S HB2 3.460 -151 K N 127.610 -151 K H 8.150 -151 K C 176.710 -151 K CA 55.290 -151 K HA 3.480 -151 K CB 33.250 -151 K HB3 1.500 -151 K HB2 1.180 -151 K CG 25.100 -151 K HG3 0.980 -151 K HG2 0.880 -151 K CD 29.590 -151 K HD3 1.820 -151 K HD2 1.600 -151 K CE 41.750 -151 K HE3 3.110 -152 I N 123.420 -152 I H 8.770 -152 I C 175.580 -152 I CA 59.020 -152 I HA 4.680 -152 I CB 40.830 -152 I HB 1.970 -152 I CG1 26.160 -152 I HG13 1.190 -152 I HG12 0.980 -152 I CG2 17.270 -152 I HG2 0.830 -152 I CD1 12.810 -152 I HD1 0.720 -153 N N 119.160 -153 N H 8.810 -153 N C 175.140 -153 N CA 53.580 -153 N HA 4.880 -153 N CB 40.030 -153 N HB3 2.960 -153 N HB2 2.770 -153 N ND2 113.370 -153 N HD21 7.470 -153 N HD22 6.870 -154 T N 111.470 -154 T H 7.490 -154 T C 172.780 -154 T CA 60.280 -154 T HA 4.460 -154 T CB 70.770 -154 T HB 4.140 -154 T CG2 20.930 -154 T HG2 1.160 -155 G N 109.710 -155 G H 8.290 -155 G C 173.450 -155 G CA 44.180 -155 G HA3 3.780 -155 G HA2 4.220 -156 M N 118.920 -156 M H 8.270 -156 M C 175.070 -156 M CA 55.140 -156 M HA 4.500 -156 M CB 31.920 -156 M HB3 2.590 -156 M HB2 2.010 -156 M CE 16.410 -156 M HE 2.140 -157 A N 126.870 -157 A H 7.930 -157 A C 176.530 -157 A CA 49.680 -157 A HA 4.580 -157 A CB 22.290 -157 A HB 1.010 -158 D N 121.230 -158 D H 8.090 -158 D C 177.050 -158 D CA 57.900 -158 D HA 4.580 -158 D CB 41.410 -158 D HB3 2.420 -158 D HB2 3.090 -159 I N 124.010 -159 I H 8.940 -159 I C 173.430 -159 I CA 61.680 -159 I HA 4.280 -159 I CB 40.000 -159 I HB 1.900 -159 I CG1 26.500 -159 I HG13 1.530 -159 I HG12 1.340 -159 I CG2 14.400 -159 I HG2 1.150 -159 I CD1 14.300 -159 I HD1 0.940 -160 L N 129.860 -160 L H 7.580 -160 L C 175.770 -160 L CA 53.480 -160 L HA 5.070 -160 L CB 43.430 -160 L HB3 1.520 -160 L HB2 1.720 -160 L CG 27.380 -160 L HG 1.650 -160 L CD1 24.010 -160 L HD1 1.040 -160 L CD2 25.080 -160 L HD2 0.930 -161 V N 125.290 -161 V H 8.800 -161 V C 175.330 -161 V CA 61.770 -161 V HA 5.270 -161 V CB 32.880 -161 V HB 2.240 -161 V CG1 20.680 -161 V HG1 0.770 -161 V CG2 20.220 -161 V HG2 1.030 -162 V N 126.400 -162 V H 8.750 -162 V C 174.930 -162 V CA 60.850 -162 V HA 4.630 -162 V CB 37.290 -162 V HB 1.850 -162 V CG1 20.900 -162 V HG1 0.830 -162 V CG2 21.190 -162 V HG2 0.970 -163 F N 125.830 -163 F H 8.630 -163 F C 176.270 -163 F CA 57.030 -163 F HA 5.450 -163 F CB 40.720 -163 F HB3 3.120 -163 F HB2 2.830 -163 F CD1 133.380 -163 F HD1 7.000 -163 F CE1 129.310 -163 F HE1 6.120 -163 F CZ 128.330 -163 F HZ 6.300 -164 A N 125.900 -164 A H 9.170 -164 A C 174.970 -164 A CA 51.130 -164 A HA 4.890 -164 A CB 22.810 -164 A HB 1.010 -165 R N 118.030 -165 R H 8.810 -165 R C 176.000 -165 R CA 53.900 -165 R HA 5.310 -165 R CB 33.900 -165 R HB3 1.950 -165 R HB2 1.730 -165 R CG 26.710 -165 R HG3 1.640 -165 R CD 43.080 -165 R HD3 3.300 -165 R NE 85.720 -165 R HE 8.020 -166 G N 108.020 -166 G H 9.540 -166 G C 175.950 -166 G CA 46.530 -166 G HA3 3.840 -166 G HA2 3.980 -167 A N 133.910 -167 A H 9.210 -167 A C 176.810 -167 A CA 53.210 -167 A HA 4.370 -167 A CB 17.970 -167 A HB 1.550 -168 H CA 54.890 -168 H HA 5.080 -168 H CB 28.050 -168 H HB3 3.400 -168 H HB2 2.700 -168 H CD2 126.410 -168 H HD2 6.350 -168 H CE1 140.020 -168 H HE1 6.920 -169 G CA 44.340 -169 G HA3 3.620 -169 G HA2 4.390 -170 D CA 51.720 -170 D HA 4.590 -170 D CB 40.860 -170 D HB3 3.230 -170 D HB2 2.650 -171 F C 174.580 -172 H N 120.020 -172 H H 7.570 -172 H C 172.510 -172 H CA 53.690 -172 H HA 3.950 -172 H CB 29.720 -172 H HB3 2.250 -173 A N 123.310 -173 A H 8.050 -173 A C 180.500 -173 A CA 53.520 -173 A HA 4.230 -173 A CB 18.310 -173 A HB 1.350 -174 F N 119.410 -174 F H 7.950 -174 F C 176.410 -174 F CA 57.100 -174 F HA 5.000 -174 F CB 38.360 -174 F HB3 3.980 -174 F HB2 3.140 -175 D N 116.230 -175 D H 8.330 -175 D C 177.430 -175 D CA 53.800 -175 D HA 4.710 -175 D CB 41.640 -175 D HB3 3.220 -175 D HB2 2.640 -176 G N 109.860 -176 G H 8.900 -176 G C 173.440 -176 G CA 43.780 -176 G HA3 4.320 -176 G HA2 4.490 -177 K N 124.260 -177 K H 8.780 -177 K C 177.800 -177 K CA 58.510 -177 K HA 3.630 -177 K CB 32.070 -177 K HB3 1.690 -177 K HB2 1.640 -177 K CG 24.850 -177 K HG3 1.360 -177 K CD 29.090 -177 K HD3 1.680 -177 K CE 41.820 -177 K HE3 2.950 -178 G N 120.800 -178 G H 10.710 -178 G C 174.420 -178 G CA 42.950 -178 G HA3 3.520 -178 G HA2 4.240 -179 G N 110.120 -179 G H 8.470 -179 G C 175.170 -179 G CA 46.570 -179 G HA3 3.460 -179 G HA2 4.110 -180 I N 130.820 -180 I H 10.830 -180 I C 176.570 -180 I CA 62.610 -180 I HA 3.950 -180 I CB 38.060 -180 I HB 2.230 -180 I CG1 28.380 -180 I HG13 1.820 -180 I HG12 1.560 -180 I CG2 18.770 -180 I HG2 1.430 -180 I CD1 12.350 -180 I HD1 1.100 -181 L N 128.020 -181 L H 8.530 -181 L C 176.050 -181 L CA 55.610 -181 L HA 4.600 -181 L CB 42.040 -181 L HB3 1.750 -181 L HB2 2.010 -181 L CG 26.420 -181 L HG 1.750 -181 L CD1 24.690 -181 L HD1 0.310 -181 L CD2 20.900 -181 L HD2 0.390 -182 A N 114.790 -182 A H 7.750 -182 A C 174.810 -182 A CA 51.630 -182 A HA 4.690 -182 A CB 22.410 -182 A HB 1.270 -183 H N 112.800 -183 H H 9.240 -183 H C 171.820 -183 H CA 54.240 -183 H HA 4.710 -183 H CB 30.840 -183 H HB3 3.260 -183 H HB2 2.910 -183 H CD2 124.290 -183 H HD2 6.550 -184 A N 122.330 -184 A H 8.640 -184 A C 175.900 -184 A CA 50.630 -184 A HA 5.090 -184 A CB 23.880 -184 A HB 1.280 -185 F N 120.090 -185 F H 8.070 -185 F C 175.850 -185 F CA 56.530 -185 F HA 4.290 -185 F CB 41.350 -185 F HB3 3.040 -185 F CD1 130.780 -185 F HD1 7.180 -185 F CE1 121.520 -185 F HE1 7.870 -185 F CZ 124.660 -185 F HZ 7.500 -186 G N 105.060 -186 G H 8.250 -186 G C 171.920 -186 G CA 44.570 -186 G HA3 3.970 -186 G HA2 4.130 -187 P C 175.010 -187 P CA 64.100 -187 P HA 2.980 -187 P CB 31.710 -187 P HB3 1.920 -187 P HB2 1.820 -187 P CG 27.130 -188 G N 106.450 -188 G H 5.660 -188 G C 171.930 -188 G CA 44.150 -188 G HA3 3.650 -188 G HA2 4.170 -189 S N 114.410 -189 S H 8.400 -189 S C 176.140 -189 S CA 58.720 -189 S HA 4.500 -189 S CB 64.500 -189 S HB3 4.010 -190 G N 111.990 -190 G H 8.960 -190 G C 175.230 -190 G CA 47.080 -190 G HA3 3.780 -190 G HA2 4.030 -191 I N 133.870 -191 I H 9.030 -191 I C 174.420 -191 I CA 61.840 -191 I HA 4.280 -191 I CB 37.960 -191 I HB 1.520 -191 I CG1 27.970 -191 I HG13 0.990 -191 I HG12 0.510 -191 I CG2 16.400 -191 I HG2 0.520 -191 I CD1 14.430 -191 I HD1 0.490 -192 G N 105.790 -192 G H 7.670 -192 G C 174.560 -192 G CA 46.790 -192 G HA3 3.130 -192 G HA2 3.820 -193 G N 119.380 -193 G H 7.910 -193 G C 172.210 -193 G CA 46.720 -193 G HA3 4.250 -193 G HA2 4.650 -194 D N 122.310 -194 D H 8.300 -194 D C 173.600 -194 D CA 56.560 -194 D HA 4.700 -194 D CB 39.610 -194 D HB3 3.030 -194 D HB2 2.980 -195 A N 119.680 -195 A H 8.610 -195 A C 174.810 -195 A CA 50.820 -195 A HA 4.850 -195 A CB 20.620 -195 A HB 1.050 -196 H N 121.110 -196 H H 9.300 -196 H C 173.060 -196 H CA 50.490 -196 H HA 5.940 -196 H CB 33.990 -196 H HB3 2.570 -196 H HB2 3.290 -196 H CD2 116.070 -196 H HD2 7.000 -196 H CE1 141.660 -196 H HE1 8.430 -197 F N 122.710 -197 F H 9.200 -197 F C 174.180 -197 F CA 56.750 -197 F HA 4.300 -197 F CB 41.050 -197 F HB3 2.180 -197 F HB2 1.820 -197 F CD1 131.890 -197 F HD1 6.300 -197 F CE1 129.310 -197 F HE1 6.620 -197 F CZ 125.610 -197 F HZ 6.430 -198 D N 122.820 -198 D H 8.210 -198 D C 179.640 -198 D CA 54.060 -198 D HA 4.560 -198 D CB 40.150 -198 D HB3 3.160 -198 D HB2 0.810 -199 E N 130.540 -199 E H 9.540 -199 E C 176.790 -199 E CA 56.240 -199 E HA 4.550 -199 E CB 31.390 -199 E HB3 1.760 -199 E HB2 2.120 -199 E CG 36.490 -199 E HG3 2.820 -199 E HG2 2.410 -200 D N 119.250 -200 D H 9.100 -200 D C 177.460 -200 D CA 56.710 -200 D HA 4.860 -200 D CB 39.200 -200 D HB3 2.750 -200 D HB2 2.620 -201 E N 116.580 -201 E H 7.470 -201 E C 175.100 -201 E CA 53.700 -201 E HA 4.520 -201 E CB 26.180 -201 E HB3 1.150 -201 E HB2 0.800 -201 E CG 35.720 -201 E HG3 2.710 -202 F N 126.170 -202 F H 8.460 -202 F C 172.950 -202 F CA 55.290 -202 F HA 5.000 -202 F CB 38.810 -202 F HB3 2.940 -202 F HB2 2.770 -202 F CD1 131.350 -202 F HD1 7.140 -203 W N 131.370 -203 W H 9.270 -203 W C 176.680 -203 W CA 56.700 -203 W HA 4.970 -203 W CB 30.540 -203 W HB3 3.280 -203 W HB2 2.820 -203 W CD1 128.350 -203 W HD1 7.460 -203 W CH2 123.920 -203 W HH2 7.290 -203 W CZ2 116.110 -203 W HZ2 8.080 -203 W NE1 127.100 -203 W HE1 9.420 -204 T N 109.660 -204 T H 8.350 -204 T C 176.080 -204 T CA 59.860 -204 T HA 4.660 -204 T CB 71.840 -204 T HB 3.660 -204 T CG2 20.590 -204 T HG2 0.650 -205 T N 110.040 -205 T H 8.350 -205 T C 175.690 -205 T CA 62.480 -205 T HA 4.410 -205 T CB 69.280 -205 T HB 4.520 -205 T CG2 22.480 -205 T HG2 1.390 -206 H N 122.510 -206 H H 8.110 -206 H C 174.290 -206 H CA 55.370 -206 H HA 5.140 -206 H CB 30.560 -206 H HB3 3.270 -206 H HB2 3.440 -206 H CD2 119.620 -206 H HD2 7.260 -206 H CE1 138.490 -206 H HE1 8.020 -207 S N 114.910 -207 S H 8.040 -207 S C 175.570 -207 S CA 58.410 -207 S HA 3.720 -207 S CB 63.570 -207 S HB3 3.490 -207 S HB2 3.050 -208 G N 113.950 -208 G H 9.370 -208 G C 173.930 -208 G CA 44.990 -208 G HA3 3.890 -208 G HA2 4.100 -209 G N 108.580 -209 G H 7.940 -209 G C 173.810 -209 G CA 45.870 -209 G HA3 3.970 -209 G HA2 4.090 -210 T N 123.970 -210 T H 9.160 -210 T C 172.940 -210 T CA 62.800 -210 T HA 3.850 -210 T CB 68.500 -210 T HB 2.600 -210 T CG2 25.220 -210 T HG2 0.670 -211 N N 125.510 -211 N H 8.290 -211 N C 176.820 -211 N CA 55.700 -211 N HA 4.980 -211 N CB 41.440 -211 N HB3 3.210 -211 N ND2 112.550 -211 N HD21 8.140 -211 N HD22 6.310 -212 L N 132.280 -212 L H 8.750 -212 L C 176.540 -212 L CA 59.090 -212 L HA 4.590 -212 L CB 41.170 -212 L HB3 1.930 -212 L HB2 1.730 -212 L CG 27.530 -212 L HG 1.260 -212 L CD1 22.630 -212 L HD1 0.040 -212 L CD2 27.950 -212 L HD2 0.910 -213 F N 120.280 -213 F H 9.340 -213 F C 175.830 -213 F CA 61.420 -213 F HA 4.060 -213 F CB 37.910 -213 F HB3 3.530 -213 F HB2 3.270 -213 F CD1 132.340 -213 F HD1 7.360 -213 F CE1 130.270 -213 F HE1 6.630 -213 F HZ 6.870 -214 L N 118.520 -214 L H 9.260 -214 L C 179.080 -214 L CA 57.860 -214 L HA 3.300 -214 L CB 43.750 -214 L HB3 1.840 -214 L HB2 1.970 -214 L CG 27.180 -214 L HG 1.970 -214 L CD1 25.560 -214 L HD1 1.070 -214 L CD2 24.640 -214 L HD2 0.710 -215 T N 113.650 -215 T H 7.870 -215 T C 176.680 -215 T CA 66.650 -215 T HA 5.010 -215 T CB 68.340 -215 T HB 4.680 -215 T CG2 22.050 -215 T HG2 1.930 -216 A N 124.280 -216 A H 9.400 -216 A C 178.410 -216 A CA 55.900 -216 A HA 3.960 -216 A CB 16.910 -216 A HB 1.160 -217 V N 118.010 -217 V H 8.440 -217 V C 178.700 -217 V CA 68.490 -217 V HA 3.140 -217 V CB 30.950 -217 V HB 1.750 -217 V CG1 23.930 -217 V HG1 0.690 -217 V CG2 23.270 -217 V HG2 0.170 -218 H N 116.700 -218 H H 7.260 -218 H C 176.020 -218 H CA 59.180 -218 H HA 3.860 -218 H CB 28.450 -218 H HB3 3.040 -218 H HB2 2.040 -219 E N 113.350 -219 E H 8.600 -219 E C 178.060 -219 E CA 57.520 -219 E HA 3.970 -219 E CB 26.690 -219 E HB3 1.820 -219 E HB2 1.490 -219 E CG 31.320 -220 I N 118.490 -220 I H 9.030 -220 I C 177.550 -220 I CA 63.800 -220 I HA 3.560 -220 I CB 37.120 -220 I HB 1.420 -220 I CG1 29.500 -220 I HG13 1.090 -220 I HG12 0.280 -220 I CG2 18.700 -220 I HG2 0.210 -220 I CD1 12.130 -220 I HD1 -0.520 -221 G N 107.690 -221 G H 7.460 -221 G C 176.960 -221 G CA 48.030 -221 G HA3 2.350 -221 G HA2 3.620 -222 H N 119.300 -222 H H 6.940 -222 H C 180.290 -222 H CA 58.310 -222 H HA 4.700 -222 H CB 27.450 -222 H HB3 3.620 -222 H HB2 2.620 -223 S N 123.210 -223 S H 8.950 -223 S C 176.050 -223 S CA 63.050 -224 L N 114.120 -224 L H 7.720 -224 L C 178.100 -224 L CA 54.980 -224 L HA 4.600 -224 L CB 42.030 -224 L HB3 1.690 -224 L CG 25.540 -224 L HG 2.000 -224 L CD1 24.570 -224 L HD1 0.320 -224 L CD2 21.570 -224 L HD2 0.850 -225 G N 106.850 -225 G H 8.190 -225 G C 174.190 -225 G CA 44.220 -225 G HA3 3.490 -225 G HA2 4.630 -226 L N 120.990 -226 L H 8.190 -226 L C 177.510 -226 L CA 55.270 -226 L HA 4.170 -226 L CB 42.910 -226 L HB3 1.410 -226 L HB2 1.110 -226 L CG 26.070 -226 L HG 1.370 -226 L CD1 26.230 -226 L HD1 0.630 -226 L CD2 22.930 -226 L HD2 0.640 -227 G N 110.470 -227 G H 8.130 -227 G C 173.330 -227 G CA 43.350 -227 G HA3 3.600 -227 G HA2 4.280 -228 H N 115.380 -228 H H 8.330 -228 H C 175.260 -228 H CA 55.240 -228 H HA 5.510 -228 H CB 31.260 -228 H HB3 3.110 -228 H CD2 125.580 -228 H HD2 7.040 -228 H CE1 140.300 -228 H HE1 8.240 -229 S N 114.190 -229 S H 7.550 -229 S C 175.430 -229 S CA 55.250 -229 S HA 4.730 -229 S CB 65.480 -229 S HB3 4.070 -229 S HB2 3.210 -230 S N 118.700 -230 S H 8.730 -230 S C 174.000 -230 S CA 58.250 -230 S HA 4.800 -230 S CB 64.030 -230 S HB3 4.180 -230 S HB2 3.970 -231 D N 126.530 -231 D H 8.910 -231 D C 175.000 -231 D CA 51.390 -231 D HA 4.910 -231 D CB 42.220 -231 D HB3 3.170 -231 D HB2 2.530 -232 P C 178.130 -232 P CA 63.340 -232 P HA 2.970 -232 P CB 32.030 -232 P HB3 1.700 -232 P HB2 1.600 -232 P CG 27.200 -232 P HG3 1.880 -232 P HG2 1.610 -232 P CD 50.850 -232 P HD3 4.230 -232 P HD2 3.930 -233 K N 117.300 -233 K H 8.440 -233 K C 176.820 -233 K CA 56.000 -233 K HA 4.280 -233 K CB 31.930 -233 K HB3 1.860 -233 K CG 24.940 -233 K HG3 1.440 -233 K CD 28.390 -233 K HD3 1.750 -233 K CE 41.370 -233 K HE3 3.040 -234 A N 124.180 -234 A H 8.340 -234 A C 179.540 -234 A CA 52.030 -234 A HA 4.640 -234 A CB 19.630 -234 A HB 1.890 -235 V N 131.270 -235 V H 11.480 -235 V C 176.800 -235 V CA 64.190 -235 V HA 4.570 -235 V CB 31.240 -235 V HB 2.470 -235 V CG1 20.320 -235 V HG1 0.920 -235 V CG2 23.880 -235 V HG2 1.240 -236 M N 114.340 -236 M H 7.620 -236 M C 176.500 -236 M CA 52.610 -236 M HA 4.630 -236 M CB 26.380 -236 M HB3 2.750 -236 M HB2 2.510 -236 M CG 30.460 -236 M HG3 2.660 -237 F N 126.350 -237 F H 7.750 -237 F C 175.660 -237 F CA 57.870 -237 F HA 5.260 -237 F CB 40.990 -237 F HB3 3.240 -237 F HB2 4.090 -237 F CD1 133.240 -237 F HD1 7.570 -237 F CE1 131.250 -237 F HE1 7.360 -237 F CZ 130.210 -237 F HZ 7.430 -238 P C 175.950 -238 P CA 65.010 -238 P HA 3.560 -238 P CB 32.110 -238 P HB3 1.770 -238 P HB2 1.660 -238 P CG 27.590 -238 P HG3 1.490 -239 T N 111.620 -239 T H 6.860 -239 T CA 60.230 -239 T HA 4.540 -239 T CB 71.470 -239 T HB 3.950 -239 T CG2 21.660 -239 T HG2 1.210 -240 Y N 125.460 -240 Y H 7.740 -240 Y CD1 132.790 -240 Y HD1 6.520 -240 Y CE1 117.100 -240 Y HE1 6.810 -241 K C 173.560 -241 K CA 55.260 -241 K HA 3.840 -241 K CB 34.840 -241 K HB3 1.590 -241 K CG 23.980 -241 K HG3 1.250 -241 K CD 28.900 -241 K HD3 1.620 -241 K CE 41.810 -241 K HE3 2.900 -242 Y N 123.000 -242 Y H 8.460 -242 Y C 175.060 -242 Y CA 60.630 -242 Y HA 3.750 -242 Y CB 38.440 -242 Y HB3 2.740 -242 Y HB2 3.060 -242 Y CD1 132.370 -242 Y HD1 7.000 -242 Y CE1 118.730 -242 Y HE1 6.820 -243 V N 123.610 -243 V H 5.780 -243 V C 172.290 -243 V CA 59.310 -243 V HA 3.950 -243 V CB 34.940 -243 V HB 1.930 -243 V CG1 21.370 -243 V HG1 0.910 -243 V CG2 19.510 -243 V HG2 0.880 -244 D N 118.340 -244 D H 7.860 -244 D C 179.410 -244 D CA 55.050 -244 D HA 4.290 -244 D CB 41.860 -244 D HB3 2.790 -245 I N 123.670 -245 I H 7.750 -245 I C 177.610 -245 I CA 64.400 -245 I HA 3.990 -245 I CB 37.800 -245 I HB 2.100 -245 I CG1 26.680 -245 I HG13 1.440 -245 I CG2 18.650 -245 I HG2 1.240 -245 I CD1 13.860 -245 I HD1 0.920 -246 N N 118.720 -246 N H 8.630 -246 N C 176.650 -246 N CA 55.600 -246 N HA 4.610 -246 N CB 38.370 -246 N HB3 2.880 -246 N HB2 3.050 -246 N ND2 116.240 -246 N HD21 8.050 -246 N HD22 7.090 -247 T N 108.140 -247 T H 7.510 -247 T C 174.040 -247 T CA 60.640 -247 T HA 4.490 -247 T CB 69.230 -247 T HB 4.460 -247 T CG2 21.440 -247 T HG2 1.150 -248 F N 122.890 -248 F H 7.200 -248 F C 174.720 -248 F CA 59.900 -248 F HA 4.250 -248 F CB 39.890 -248 F HB3 3.220 -248 F HB2 2.940 -248 F CD1 131.220 -248 F HD1 7.160 -248 F CE1 131.200 -248 F HE1 7.350 -248 F CZ 128.480 -248 F HZ 6.890 -249 R N 126.000 -249 R H 7.240 -249 R C 174.690 -249 R CA 54.270 -249 R HA 3.960 -249 R CB 33.220 -249 R HB3 1.710 -249 R HB2 1.530 -249 R CG 26.120 -249 R HG3 1.540 -249 R HG2 1.460 -249 R CD 43.250 -249 R HD3 3.190 -249 R HD2 3.120 -249 R NE 86.740 -249 R HE 6.980 -250 L N 120.850 -250 L H 8.150 -250 L C 177.340 -250 L CA 55.000 -250 L HA 3.950 -250 L CB 42.910 -250 L HB3 1.500 -250 L HB2 1.440 -250 L CG 26.130 -250 L HG 1.370 -250 L CD1 26.800 -250 L HD1 0.380 -250 L CD2 22.520 -250 L HD2 0.160 -251 S N 118.480 -251 S H 9.180 -251 S C 175.060 -251 S CA 57.620 -251 S HA 4.550 -251 S CB 65.920 -251 S HB3 4.270 -251 S HB2 3.900 -252 A N 123.500 -252 A H 8.900 -252 A C 180.450 -252 A CA 55.520 -252 A HA 4.120 -252 A CB 17.800 -252 A HB 1.520 -253 D N 117.460 -253 D H 8.360 -253 D C 178.900 -253 D CA 58.110 -253 D HA 4.480 -253 D CB 43.080 -253 D HB3 2.880 -253 D HB2 2.580 -254 D N 119.360 -254 D H 7.530 -254 D C 177.960 -254 D CA 57.860 -254 D HA 4.720 -254 D CB 44.040 -254 D HB3 3.170 -254 D HB2 2.790 -255 I N 118.440 -255 I H 7.890 -255 I C 177.660 -255 I CA 65.690 -255 I HA 3.700 -255 I CB 38.410 -255 I HB 1.790 -255 I CG1 30.760 -255 I HG13 1.860 -255 I HG12 0.850 -255 I CG2 16.870 -255 I HG2 0.950 -255 I CD1 12.950 -255 I HD1 0.830 -256 R N 119.030 -256 R H 8.520 -256 R C 180.550 -256 R CA 59.360 -256 R HA 4.160 -256 R CB 30.090 -256 R HB3 1.950 -256 R HB2 2.040 -256 R CG 27.010 -256 R HG3 1.840 -256 R HG2 1.700 -256 R CD 43.190 -256 R HD3 3.280 -256 R NE 85.600 -256 R HE 7.300 -257 G N 106.880 -257 G H 8.450 -257 G C 176.960 -257 G CA 47.380 -257 G HA3 3.780 -258 I N 123.000 -258 I H 8.560 -258 I C 178.050 -258 I CA 61.150 -258 I HA 4.520 -258 I CB 38.580 -258 I HB 2.140 -258 I CG1 30.910 -258 I HG13 1.850 -258 I HG12 1.610 -258 I CG2 20.540 -258 I HG2 1.610 -258 I CD1 14.970 -258 I HD1 0.900 -259 Q N 123.510 -259 Q H 8.690 -259 Q C 179.420 -259 Q CA 58.700 -259 Q HA 4.470 -259 Q CB 27.080 -259 Q HB3 2.030 -259 Q HB2 2.300 -259 Q CG 34.970 -259 Q HG3 2.990 -259 Q HG2 2.780 -259 Q NE2 111.290 -259 Q HE21 7.960 -259 Q HE22 6.680 -260 S N 115.300 -260 S H 7.990 -260 S C 175.150 -260 S CA 61.330 -260 S HA 4.300 -260 S CB 62.910 -260 S HB3 4.070 -260 S HB2 4.030 -261 L N 118.760 -261 L H 6.960 -261 L C 177.760 -261 L CA 56.470 -261 L HA 4.190 -261 L CB 43.680 -261 L HB3 0.850 -261 L HB2 1.850 -261 L CG 26.520 -261 L HG 1.740 -261 L CD1 25.520 -261 L HD1 0.810 -261 L CD2 21.870 -261 L HD2 0.680 -262 Y N 114.260 -262 Y H 7.740 -262 Y C 174.680 -262 Y CA 59.030 -262 Y HA 4.720 -262 Y CB 40.500 -262 Y HB3 3.100 -262 Y HB2 2.810 -262 Y CD1 133.970 -262 Y HD1 7.320 -263 G N 115.480 -263 G H 8.150 -263 G C 178.450 -263 G CA 46.110 -263 G HA3 3.880 - -S2 - -pH -6.00 diff --git a/train_model/shifts/A045_bmr6034.tab b/train_model/shifts/A045_bmr6034.tab deleted file mode 100644 index 713726f..0000000 --- a/train_model/shifts/A045_bmr6034.tab +++ /dev/null @@ -1,1004 +0,0 @@ -DATA SEQUENCE EDNFARFVCKNNGVLFENQLLQIGLKSEFRQNLGRMFIFYGNKTSTQFLNFTPTLICADDLQTNLNLQTKVDPTVDGGAQVQQVVNIECISDFTEAPVLNIQFRYGTFQNVSVKLPITLNKFFQPTEMASQDFFQRWKQLSNPQQEVQNIFKAKHMDTEITKAKIIGFGSALLEEVDPNPANFVGAGIIHTKTTQIGCLLRLNLQAQMYRLTLRTSKDTVSQRLCELLSEQF - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -702 E CB 30.500 -702 E CA 56.600 -702 E C 175.930 -703 D N 121.210 -703 D H 8.250 -703 D CB 42.100 -703 D CA 54.400 -703 D C 177.030 -704 N N 119.210 -704 N H 8.850 -704 N CB 39.500 -704 N CA 53.700 -704 N C 174.130 -705 F N 123.210 -705 F H 8.550 -705 F CB 39.500 -705 F CA 62.900 -705 F C 177.030 -706 A N 118.310 -706 A H 8.640 -706 A CB 18.000 -706 A CA 54.400 -706 A C 180.330 -707 R N 116.310 -707 R H 7.940 -707 R CB 29.400 -707 R CA 57.700 -707 R C 177.630 -708 F N 116.310 -708 F H 7.730 -708 F CB 40.400 -708 F CA 58.500 -709 V H 7.310 -709 V CB 32.000 -709 V CA 67.300 -710 C CB 32.700 -710 C CA 63.100 -710 C C 176.830 -711 K N 116.310 -711 K H 7.850 -711 K CB 34.400 -711 K CA 59.400 -711 K C 175.930 -712 N N 127.910 -712 N H 8.550 -712 N CB 41.100 -712 N CA 52.900 -712 N C 175.330 -713 N N 115.610 -713 N H 7.470 -713 N CA 52.000 -714 G H 8.690 -714 G CA 44.700 -715 V CB 31.100 -715 V CA 63.800 -715 V C 174.330 -716 L N 131.510 -716 L H 9.100 -716 L CB 44.200 -716 L CA 56.200 -716 L C 175.430 -717 F N 118.610 -717 F H 7.840 -717 F CB 43.900 -717 F CA 56.500 -717 F C 172.530 -718 E N 128.510 -718 E H 7.960 -718 E CB 32.300 -718 E CA 55.900 -719 N H 8.650 -719 N CB 38.600 -719 N CA 51.100 -720 Q CB 28.500 -720 Q CA 58.800 -720 Q C 175.730 -721 L N 114.710 -721 L H 7.660 -721 L CB 43.500 -721 L CA 55.600 -721 L C 175.830 -722 L N 119.810 -722 L H 8.190 -722 L CB 47.300 -722 L CA 53.500 -722 L C 174.130 -723 Q N 123.410 -723 Q H 8.940 -723 Q CB 33.700 -723 Q CA 54.500 -723 Q C 174.930 -724 I N 126.910 -724 I H 9.700 -724 I CA 60.500 -724 I C 175.830 -725 G N 117.510 -725 G H 9.590 -725 G CA 43.700 -725 G C 171.830 -726 L N 119.710 -726 L H 8.960 -726 L CB 48.100 -726 L CA 53.900 -726 L C 178.230 -727 K N 123.610 -727 K H 8.980 -727 K CB 37.000 -727 K CA 56.500 -727 K C 175.630 -728 S N 117.310 -728 S H 8.360 -728 S CA 57.600 -728 S CB 66.900 -728 S C 172.330 -729 E N 119.610 -729 E H 8.150 -729 E CB 33.100 -729 E CA 54.800 -729 E C 173.530 -730 F N 121.710 -730 F H 8.780 -730 F CB 44.100 -730 F CA 57.300 -730 F C 175.630 -731 R N 122.510 -731 R H 9.130 -731 R CB 32.200 -731 R CA 56.300 -731 R C 175.130 -732 Q N 124.010 -732 Q H 9.070 -732 Q CB 34.300 -732 Q CA 58.300 -732 Q C 174.030 -733 N N 117.910 -733 N H 8.150 -733 N CB 39.000 -733 N CA 54.400 -733 N C 172.430 -734 L N 121.610 -734 L H 8.540 -734 L CA 53.600 -734 L C 176.830 -735 G N 104.610 -735 G H 8.820 -735 G CA 46.100 -735 G C 172.230 -736 R N 121.310 -736 R H 8.520 -736 R CB 33.400 -736 R CA 55.600 -736 R C 173.330 -737 M N 125.310 -737 M H 8.900 -737 M CB 37.600 -737 M CA 53.900 -737 M C 172.830 -738 F N 127.110 -738 F H 9.470 -738 F CB 40.300 -738 F CA 56.100 -738 F C 173.630 -739 I N 123.610 -739 I H 8.890 -739 I CB 39.500 -739 I CA 60.200 -739 I C 174.430 -740 F N 124.510 -740 F H 8.960 -740 F CB 40.600 -740 F CA 55.500 -740 F C 175.430 -741 Y N 124.410 -741 Y H 9.330 -741 Y CA 56.400 -741 Y C 174.730 -742 G N 111.710 -742 G H 9.590 -742 G CA 44.600 -743 N H 8.240 -743 N CB 39.500 -744 K CB 31.600 -745 T H 8.910 -745 T CA 60.700 -745 T CB 67.400 -746 S CA 57.400 -746 S CB 64.000 -746 S C 174.730 -747 T N 122.010 -747 T H 9.020 -747 T CA 61.600 -747 T CB 71.400 -747 T C 172.230 -748 Q N 121.510 -748 Q H 8.310 -748 Q CB 30.100 -748 Q CA 56.500 -748 Q C 176.730 -749 F N 120.910 -749 F H 8.620 -749 F CB 38.200 -749 F CA 52.500 -749 F C 173.130 -750 L N 121.710 -750 L H 8.690 -750 L CB 44.700 -750 L CA 52.600 -750 L C 176.930 -751 N N 118.710 -751 N H 9.520 -751 N CB 38.100 -751 N CA 54.500 -751 N C 175.930 -752 F N 124.710 -752 F H 10.460 -752 F CB 39.600 -752 F CA 60.500 -753 T H 8.910 -753 T CA 60.300 -753 T CB 71.200 -754 P CB 32.400 -754 P CA 60.300 -754 P C 177.430 -755 T N 121.710 -755 T H 9.750 -755 T CA 61.300 -755 T CB 71.900 -755 T C 172.330 -756 L N 125.610 -756 L H 8.440 -756 L CB 42.500 -756 L CA 53.700 -757 I H 9.650 -757 I CB 39.100 -757 I CA 60.600 -758 C CB 29.800 -758 C CA 56.900 -758 C C 173.430 -759 A N 127.310 -759 A H 8.420 -759 A CB 19.600 -759 A CA 52.000 -759 A C 175.530 -760 D N 121.410 -760 D H 8.710 -760 D CB 40.100 -760 D CA 57.300 -760 D C 177.730 -761 D N 118.010 -761 D H 8.600 -761 D CB 40.300 -761 D CA 55.900 -761 D C 177.830 -762 L N 121.310 -762 L H 7.540 -762 L CB 42.100 -762 L CA 57.000 -762 L C 178.130 -763 Q N 116.910 -763 Q H 7.910 -763 Q CB 28.300 -763 Q CA 57.700 -763 Q C 176.930 -764 T N 109.910 -764 T H 7.420 -764 T CA 64.000 -764 T CB 69.500 -764 T C 174.930 -765 N N 117.410 -765 N H 7.340 -765 N CB 41.000 -765 N CA 54.400 -765 N C 174.030 -766 L N 124.710 -766 L H 8.100 -766 L CB 44.800 -766 L CA 54.100 -766 L C 173.630 -767 N N 123.410 -767 N H 8.760 -767 N CB 40.400 -767 N CA 52.300 -767 N C 174.430 -768 L N 126.210 -768 L H 8.420 -768 L CB 43.700 -768 L CA 53.200 -769 Q H 8.620 -769 Q CB 32.200 -769 Q CA 54.500 -770 T CA 59.800 -770 T CB 70.700 -771 K H 8.260 -773 V CB 27.900 -773 V CA 58.000 -774 D H 6.790 -774 D CB 35.400 -774 D CA 55.300 -775 P CB 32.600 -775 P CA 63.400 -775 P C 176.630 -776 T N 116.610 -776 T H 7.760 -776 T CA 61.200 -776 T CB 69.700 -776 T C 174.430 -777 V N 127.110 -777 V H 8.630 -777 V CB 32.500 -777 V CA 60.300 -777 V C 176.130 -778 D N 130.210 -778 D H 8.920 -778 D CA 55.500 -778 D C 175.930 -779 G N 108.110 -779 G H 8.320 -779 G CA 47.100 -779 G C 176.130 -780 G N 115.710 -780 G H 7.490 -780 G CA 46.100 -780 G C 173.330 -781 A N 123.110 -781 A H 7.700 -781 A CB 21.400 -781 A CA 51.400 -781 A C 175.530 -782 Q N 116.810 -782 Q H 7.990 -782 Q CB 32.500 -782 Q CA 53.900 -782 Q C 176.230 -783 V N 122.710 -783 V H 8.840 -783 V CB 34.900 -783 V CA 60.400 -783 V C 174.130 -784 Q N 123.510 -784 Q H 8.560 -784 Q CB 32.600 -784 Q CA 53.900 -784 Q C 174.230 -785 Q N 127.310 -785 Q H 9.400 -785 Q CB 33.100 -785 Q CA 54.000 -785 Q C 173.830 -786 V N 125.710 -786 V H 8.540 -786 V CB 33.100 -786 V CA 61.300 -786 V C 176.030 -787 V N 131.210 -787 V H 9.400 -787 V CB 33.600 -787 V CA 60.600 -787 V C 174.630 -788 N N 127.110 -788 N H 9.260 -788 N CB 40.200 -788 N CA 53.500 -788 N C 174.830 -789 I N 123.610 -789 I H 8.660 -789 I CB 42.300 -789 I CA 61.000 -789 I C 174.930 -790 E N 128.510 -790 E H 8.790 -790 E CB 32.900 -790 E CA 55.300 -790 E C 174.330 -791 C N 128.010 -791 C H 9.260 -791 C CB 24.700 -791 C CA 59.000 -791 C C 174.830 -792 I N 134.810 -792 I H 8.860 -792 I CB 37.700 -792 I CA 62.600 -792 I C 176.530 -793 S N 114.110 -793 S H 8.420 -793 S CA 55.900 -793 S CB 64.100 -793 S C 172.130 -794 D N 115.410 -794 D H 8.530 -794 D CB 41.500 -794 D CA 55.100 -795 F H 5.890 -795 F CB 41.900 -795 F CA 57.300 -796 T CA 63.100 -796 T CB 70.400 -796 T C 174.030 -797 E N 122.210 -797 E H 8.010 -797 E CB 31.100 -797 E CA 56.400 -798 A H 8.380 -798 A CB 19.700 -798 A CA 48.900 -799 P CB 32.200 -799 P CA 61.600 -799 P C 173.830 -800 V N 120.810 -800 V H 8.400 -800 V CB 35.000 -800 V CA 61.600 -800 V C 173.730 -801 L N 129.210 -801 L H 9.080 -801 L CB 44.400 -801 L CA 53.000 -801 L C 173.630 -802 N N 126.810 -802 N H 9.120 -802 N CB 42.500 -802 N CA 51.700 -802 N C 173.730 -803 I N 125.410 -803 I H 9.450 -803 I CB 40.800 -803 I CA 60.000 -803 I C 174.030 -804 Q N 124.910 -804 Q H 7.060 -804 Q CB 32.200 -804 Q CA 53.700 -804 Q C 174.630 -805 F N 114.810 -805 F H 7.940 -805 F CB 40.400 -805 F CA 56.200 -805 F C 172.130 -806 R N 119.010 -806 R H 9.430 -806 R CB 32.200 -806 R CA 54.500 -807 Y H 8.320 -809 G N 111.410 -809 G H 8.200 -809 G CA 45.100 -809 G C 174.430 -810 T N 113.210 -810 T H 7.810 -810 T CA 60.700 -810 T CB 71.600 -810 T C 173.630 -811 F N 124.110 -811 F H 8.840 -811 F CB 39.900 -811 F CA 58.100 -811 F C 174.830 -812 Q N 123.710 -812 Q H 8.490 -812 Q CB 28.800 -812 Q CA 52.700 -812 Q C 174.130 -813 N N 119.510 -813 N H 8.060 -813 N CB 41.400 -813 N CA 52.200 -813 N C 174.030 -814 V N 125.510 -814 V H 8.870 -814 V CB 35.900 -814 V CA 60.600 -814 V C 174.130 -815 S N 121.210 -815 S H 8.230 -815 S CA 57.000 -815 S CB 65.400 -815 S C 173.130 -816 V N 121.710 -816 V H 8.910 -816 V CB 35.100 -816 V CA 59.000 -816 V C 173.430 -817 K N 125.710 -817 K H 8.460 -817 K CB 33.000 -817 K CA 57.000 -818 L H 8.560 -818 L CB 44.100 -818 L CA 51.000 -819 P CB 28.500 -819 P CA 62.200 -819 P C 173.830 -820 I N 125.410 -820 I H 8.500 -820 I CB 38.100 -820 I CA 62.100 -821 T H 6.390 -821 T CA 59.200 -821 T CB 71.000 -822 L CB 42.400 -822 L CA 57.800 -822 L C 175.430 -823 N N 107.010 -823 N H 7.490 -823 N CB 36.900 -823 N CA 54.900 -823 N C 174.730 -824 K N 119.210 -824 K H 7.430 -824 K CB 27.400 -824 K CA 55.200 -824 K C 176.030 -825 F N 115.910 -825 F H 6.850 -825 F CB 37.200 -825 F CA 57.300 -825 F C 174.730 -826 F N 121.010 -826 F H 6.970 -826 F CB 41.100 -826 F CA 57.600 -827 Q H 9.840 -827 Q CB 31.000 -827 Q CA 52.100 -828 P CB 32.800 -828 P CA 63.700 -828 P C 177.330 -829 T N 113.410 -829 T H 7.460 -829 T CA 57.300 -829 T CB 71.300 -829 T C 173.730 -830 E N 126.410 -830 E H 8.680 -830 E CB 29.200 -830 E CA 57.100 -830 E C 175.730 -831 M N 119.510 -831 M H 7.010 -831 M CB 35.900 -831 M CA 55.300 -831 M C 173.630 -832 A N 123.710 -832 A H 8.750 -832 A CB 19.700 -832 A CA 51.000 -832 A C 175.930 -833 S N 116.910 -833 S H 8.940 -833 S CA 62.200 -833 S CB 65.100 -833 S C 176.230 -834 Q N 118.410 -834 Q H 8.860 -834 Q CB 27.400 -834 Q CA 59.400 -834 Q C 178.730 -835 D N 119.410 -835 D H 7.060 -835 D CB 41.300 -835 D CA 56.800 -835 D C 177.630 -836 F N 121.510 -836 F H 8.190 -836 F CB 38.600 -836 F CA 62.700 -836 F C 177.030 -837 F N 116.410 -837 F H 8.420 -837 F CB 38.100 -837 F CA 62.400 -837 F C 179.130 -838 Q N 120.110 -838 Q H 7.900 -838 Q CB 28.300 -838 Q CA 59.100 -838 Q C 178.530 -839 R N 120.910 -839 R H 8.040 -839 R CB 29.200 -839 R CA 58.500 -839 R C 178.130 -840 W N 121.210 -840 W H 8.720 -840 W CB 29.200 -840 W CA 60.800 -840 W C 178.630 -840 W NE1 129.900 -840 W HE1 10.310 -841 K N 116.310 -841 K H 7.640 -841 K CB 32.700 -841 K CA 58.500 -841 K C 178.830 -842 Q N 118.410 -842 Q H 7.540 -842 Q CB 28.700 -842 Q CA 57.700 -842 Q C 177.730 -843 L N 123.310 -843 L H 6.990 -843 L CB 40.400 -843 L CA 53.000 -843 L C 175.930 -844 S N 109.810 -844 S H 7.050 -844 S CA 58.100 -844 S CB 64.300 -845 N H 8.080 -845 N CB 38.100 -845 N CA 51.900 -846 P CB 31.900 -846 P CA 65.600 -846 P C 178.130 -847 Q N 113.810 -847 Q H 8.390 -847 Q CB 28.300 -847 Q CA 57.600 -847 Q C 176.930 -848 Q N 115.210 -848 Q H 7.840 -848 Q CB 28.300 -848 Q CA 57.000 -848 Q C 176.830 -849 E N 123.110 -849 E H 7.400 -849 E CB 32.200 -849 E CA 54.400 -849 E C 175.130 -850 V N 125.910 -850 V H 8.720 -850 V CB 35.400 -850 V CA 61.700 -850 V C 173.530 -851 Q N 126.110 -851 Q H 8.710 -851 Q CB 34.100 -851 Q CA 53.400 -851 Q C 175.130 -852 N N 122.410 -852 N H 9.300 -852 N CB 42.800 -852 N CA 52.100 -852 N C 173.430 -853 I N 127.910 -853 I H 8.260 -853 I CB 39.500 -853 I CA 60.400 -853 I C 175.330 -854 F N 123.010 -854 F H 8.460 -854 F CB 41.100 -854 F CA 54.900 -854 F C 173.130 -855 K N 122.010 -855 K H 8.710 -855 K CB 33.100 -855 K CA 55.600 -855 K C 176.430 -856 A N 127.210 -856 A H 8.330 -856 A CB 19.500 -856 A CA 53.300 -856 A C 178.530 -857 K N 127.510 -857 K H 10.620 -857 K CB 32.600 -857 K CA 57.300 -858 H H 8.280 -860 M CB 31.300 -860 M CA 56.100 -861 D H 7.720 -861 D CB 43.700 -861 D CA 53.400 -862 T CA 67.400 -862 T CB 69.400 -862 T C 176.230 -863 E N 120.010 -863 E H 8.270 -863 E CB 29.200 -863 E CA 59.600 -863 E C 180.330 -864 I N 122.810 -864 I H 8.120 -864 I CB 37.000 -864 I CA 63.800 -864 I C 178.330 -865 T N 119.210 -865 T H 8.310 -865 T CA 67.500 -865 T CB 68.500 -865 T C 176.030 -866 K N 119.410 -866 K H 7.980 -866 K CB 32.900 -866 K CA 61.000 -866 K C 177.530 -867 A N 118.810 -867 A H 7.360 -867 A CB 17.700 -867 A CA 55.200 -867 A C 182.130 -868 K N 121.110 -868 K H 8.340 -868 K CB 33.000 -868 K CA 59.900 -868 K C 178.530 -869 I N 120.710 -869 I H 7.850 -869 I CB 37.400 -869 I CA 66.300 -869 I C 177.430 -870 I N 119.110 -870 I H 7.960 -870 I CA 63.900 -870 I C 182.030 -871 G N 110.510 -871 G H 8.630 -871 G CA 46.600 -871 G C 174.730 -872 F N 122.010 -872 F H 8.280 -872 F CA 59.700 -872 F C 176.530 -873 G N 101.110 -873 G H 7.220 -873 G CA 44.100 -873 G C 172.330 -874 S N 109.110 -874 S H 6.750 -874 S CA 56.500 -874 S CB 64.700 -874 S C 174.930 -875 A N 122.410 -875 A H 8.340 -875 A CB 19.600 -875 A CA 51.900 -875 A C 177.530 -876 L N 124.510 -876 L H 8.490 -876 L CB 43.400 -876 L CA 53.700 -876 L C 176.330 -877 L N 127.510 -877 L H 8.690 -877 L CB 40.500 -877 L CA 53.100 -877 L C 176.630 -878 E N 125.110 -878 E H 8.690 -878 E CB 31.200 -878 E CA 56.600 -878 E C 175.930 -879 E N 116.810 -879 E H 8.940 -879 E CB 27.300 -879 E CA 56.900 -879 E C 175.730 -880 V N 119.010 -880 V H 7.950 -880 V CB 32.700 -880 V CA 64.200 -881 D H 8.120 -881 D CB 42.800 -881 D CA 51.400 -882 P CB 32.000 -882 P CA 63.800 -883 N H 8.850 -883 N CB 38.700 -883 N CA 49.400 -884 P CB 31.800 -884 P CA 63.700 -885 A H 7.780 -885 A CB 19.200 -885 A CA 52.200 -886 N CB 39.300 -886 N CA 51.400 -886 N C 175.030 -887 F N 116.810 -887 F H 8.620 -887 F CB 41.800 -887 F CA 55.800 -887 F C 175.030 -888 V N 123.010 -888 V H 9.020 -888 V CA 60.500 -888 V C 174.230 -889 G N 110.810 -889 G H 8.870 -889 G CA 44.100 -889 G C 172.630 -890 A N 118.710 -890 A H 7.770 -890 A CA 51.700 -890 A C 177.230 -891 G N 110.410 -891 G H 9.040 -891 G CA 46.600 -891 G C 171.530 -892 I N 122.010 -892 I H 9.280 -892 I CB 43.200 -892 I CA 59.400 -892 I C 175.830 -893 I N 128.110 -893 I H 9.220 -893 I CB 37.200 -893 I CA 58.200 -893 I C 175.130 -894 H N 129.410 -894 H H 8.450 -894 H CB 32.400 -894 H CA 57.300 -894 H C 173.230 -895 T N 109.910 -895 T H 7.520 -895 T CA 58.900 -895 T CB 71.200 -895 T C 177.730 -896 K N 121.410 -896 K H 8.190 -896 K CB 35.000 -896 K CA 60.000 -896 K C 177.830 -897 T N 104.710 -897 T H 7.860 -897 T CA 62.800 -897 T CB 70.700 -898 T H 7.440 -898 T CA 61.500 -898 T CB 70.500 -899 Q CB 33.200 -899 Q CA 55.700 -900 I H 8.720 -900 I CA 60.800 -901 G CA 46.300 -901 G C 173.230 -902 C N 119.710 -902 C H 8.670 -902 C CB 31.000 -902 C CA 57.800 -902 C C 172.530 -903 L N 125.510 -903 L H 9.210 -903 L CB 45.800 -903 L CA 53.800 -903 L C 175.430 -904 L N 118.910 -904 L H 9.250 -904 L CB 46.900 -904 L CA 53.600 -904 L C 174.830 -905 R N 119.910 -905 R H 9.070 -905 R CB 34.600 -905 R CA 55.300 -906 L H 9.600 -909 N CA 54.800 -909 N C 175.930 -910 L N 125.510 -910 L H 9.020 -910 L CB 42.100 -910 L CA 60.400 -910 L C 179.530 -911 Q N 118.510 -911 Q H 8.190 -911 Q CB 27.800 -911 Q CA 58.900 -911 Q C 177.430 -912 A N 118.710 -912 A H 7.250 -912 A CB 19.500 -912 A CA 51.000 -912 A C 176.330 -913 Q N 116.110 -913 Q H 7.710 -913 Q CB 25.800 -913 Q CA 56.600 -913 Q C 174.430 -914 M N 115.010 -914 M H 7.410 -914 M CB 38.100 -914 M CA 53.000 -914 M C 173.430 -915 Y N 116.610 -915 Y H 8.570 -915 Y CB 43.400 -915 Y CA 56.600 -915 Y C 174.430 -916 R N 118.310 -916 R H 7.880 -916 R CB 33.400 -916 R CA 55.500 -916 R C 174.430 -917 L N 132.410 -917 L H 9.400 -917 L CB 45.900 -917 L CA 53.300 -917 L C 174.230 -918 T N 122.510 -918 T H 9.200 -918 T CA 62.400 -918 T CB 70.900 -918 T C 172.630 -919 L N 130.110 -919 L H 9.340 -919 L CB 45.400 -919 L CA 52.000 -920 R H 8.750 -920 R CB 33.700 -920 R CA 56.600 -921 T CA 59.200 -921 T CB 72.000 -921 T C 173.530 -922 S N 107.910 -922 S H 7.490 -922 S CA 59.400 -922 S CB 63.600 -922 S C 174.130 -923 K N 124.110 -923 K H 8.560 -923 K CB 37.000 -923 K CA 56.300 -923 K C 174.330 -924 D N 131.510 -924 D H 9.090 -924 D CB 39.700 -924 D CA 58.100 -924 D C 178.230 -925 T N 113.210 -925 T H 8.890 -925 T CA 65.100 -925 T CB 67.600 -925 T C 178.030 -926 V N 125.410 -926 V H 7.120 -926 V CB 30.000 -926 V CA 66.100 -926 V C 177.330 -927 S N 117.810 -927 S H 8.210 -927 S CA 61.900 -927 S CB 63.300 -927 S C 175.330 -928 Q N 118.110 -928 Q H 7.910 -928 Q CB 27.700 -928 Q CA 59.000 -928 Q C 178.030 -929 R N 120.010 -929 R H 7.850 -929 R CB 28.200 -929 R CA 57.300 -929 R C 178.830 -930 L N 115.510 -930 L H 8.790 -930 L CB 43.900 -930 L CA 58.100 -930 L C 178.330 -931 C N 118.610 -931 C H 7.820 -931 C CB 26.600 -931 C CA 62.800 -931 C C 177.830 -932 E N 122.210 -932 E H 8.150 -932 E CB 29.200 -932 E CA 59.400 -932 E C 179.130 -933 L N 118.410 -933 L H 7.890 -933 L CB 44.300 -933 L CA 57.400 -933 L C 179.430 -934 L N 119.110 -934 L H 8.210 -934 L CB 41.500 -934 L CA 57.000 -934 L C 178.830 -935 S N 112.910 -935 S H 8.000 -935 S CA 62.000 -935 S CB 63.000 -935 S C 174.430 -936 E N 116.310 -936 E H 6.540 -936 E CB 30.100 -936 E CA 56.600 -936 E C 176.930 -937 Q N 113.610 -937 Q H 7.300 -937 Q CB 27.200 -937 Q CA 54.700 -938 F H 6.670 - -S2 - -pH -7.30 diff --git a/train_model/shifts/A046_bmr4037.tab b/train_model/shifts/A046_bmr4037.tab deleted file mode 100644 index 421a4f1..0000000 --- a/train_model/shifts/A046_bmr4037.tab +++ /dev/null @@ -1,917 +0,0 @@ -DATA SEQUENCE AAKGDPHVLLTTSAGNIELELDKQKAPVSVQNFVDYVNSGFYNNTTFHRVIPGFMIQGGGFTEQMQQKKPNPIKNEADNGLRNTRGTIAMARTADKDSATSQFFINVADNAFLDHGQRDFGYAVFGKVVKGMDVADKISQVPTHDVGPYQNVPSKPVVILSAKVL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -0 A HA 4.020 -0 A C 173.640 -0 A CA 51.570 -1 A H 8.060 -1 A HA 4.410 -1 A C 177.540 -1 A CA 51.970 -1 A N 123.730 -2 K H 8.460 -2 K HA 4.260 -2 K C 177.140 -2 K CA 56.670 -2 K N 121.130 -3 G HA2 3.950 -3 G HA3 3.950 -3 G C 173.940 -3 G CA 44.770 -3 G N 110.930 -4 D H 8.120 -4 D HA 5.130 -4 D C 175.140 -4 D CA 53.070 -4 D N 123.830 -5 P HA 4.620 -5 P C 176.240 -5 P CA 62.870 -6 H H 9.510 -6 H HA 6.010 -6 H C 174.540 -6 H CA 53.570 -6 H N 119.830 -7 V H 8.650 -7 V HA 5.050 -7 V C 173.240 -7 V CA 59.570 -7 V N 120.330 -8 L H 9.300 -8 L HA 5.070 -8 L C 176.140 -8 L CA 53.070 -8 L N 128.830 -9 L H 9.830 -9 L HA 4.960 -9 L C 174.940 -9 L CA 53.070 -9 L N 128.630 -10 T H 9.130 -10 T HA 4.820 -10 T C 174.840 -10 T CA 62.170 -10 T N 123.730 -11 T H 7.970 -11 T HA 6.140 -11 T C 176.840 -11 T CA 59.270 -11 T N 117.430 -12 S H 9.620 -12 S HA 4.240 -12 S C 173.640 -12 S CA 60.770 -12 S N 117.230 -13 A H 8.280 -13 A HA 4.620 -13 A C 175.340 -13 A CA 51.170 -13 A N 122.730 -14 G H 7.370 -14 G HA2 4.670 -14 G HA3 3.800 -14 G C 174.740 -14 G CA 43.570 -14 G N 106.530 -15 N H 9.060 -15 N HA 5.790 -15 N C 174.940 -15 N CA 52.470 -15 N N 122.330 -16 I H 8.990 -16 I HA 4.600 -16 I C 173.840 -16 I CA 60.570 -16 I N 120.230 -17 E H 9.190 -17 E HA 5.390 -17 E C 175.040 -17 E CA 54.370 -17 E N 128.830 -18 L H 9.540 -18 L HA 5.110 -18 L C 175.740 -18 L CA 52.570 -18 L N 126.630 -19 E H 9.010 -19 E HA 4.460 -19 E C 175.440 -19 E CA 55.270 -19 E N 121.230 -20 L H 8.730 -20 L HA 4.760 -20 L C 173.540 -20 L CA 53.770 -20 L N 129.130 -21 D H 8.160 -21 D HA 4.580 -21 D C 174.540 -21 D CA 52.270 -21 D N 121.930 -22 K H 7.940 -22 K HA 3.750 -22 K C 177.140 -22 K CA 58.670 -22 K N 124.730 -23 Q H 8.610 -23 Q HA 4.090 -23 Q C 178.540 -23 Q CA 58.170 -23 Q N 115.430 -24 K H 7.670 -24 K HA 4.410 -24 K C 177.240 -24 K CA 55.970 -24 K N 115.030 -25 A H 8.120 -25 A HA 4.890 -25 A C 172.240 -25 A CA 49.770 -25 A N 124.530 -26 P HA 4.340 -26 P C 181.540 -26 P CA 66.270 -27 V H 9.990 -27 V HA 3.630 -27 V C 179.540 -27 V CA 66.470 -27 V N 122.930 -28 S H 9.740 -28 S HA 3.960 -28 S C 177.940 -28 S CA 61.570 -28 S N 120.530 -29 V H 9.290 -29 V HA 3.510 -29 V C 176.240 -29 V CA 68.470 -29 V N 122.930 -30 Q H 7.690 -30 Q HA 3.860 -30 Q C 176.940 -30 Q CA 58.470 -30 Q N 118.530 -31 N H 7.930 -31 N HA 4.120 -31 N C 174.940 -31 N CA 56.570 -31 N N 115.730 -32 F H 7.830 -32 F HA 4.480 -32 F C 177.840 -32 F CA 62.170 -32 F N 118.330 -33 V H 8.910 -33 V HA 3.400 -33 V C 177.240 -33 V CA 66.670 -33 V N 117.030 -34 D H 8.390 -34 D HA 4.400 -34 D C 180.640 -34 D CA 57.470 -34 D N 121.630 -35 Y H 7.500 -35 Y HA 3.940 -35 Y C 178.340 -35 Y CA 62.270 -35 Y N 120.730 -36 V H 8.470 -36 V HA 3.560 -36 V C 180.840 -36 V CA 66.270 -36 V N 119.530 -37 N H 9.340 -37 N HA 4.530 -37 N C 177.240 -37 N CA 55.270 -37 N N 118.430 -38 S H 7.940 -38 S HA 4.540 -38 S C 175.340 -38 S CA 58.970 -38 S N 113.230 -39 G H 7.930 -39 G HA2 4.340 -39 G HA3 3.960 -39 G C 175.640 -39 G CA 45.670 -39 G N 110.330 -40 F H 8.110 -40 F HA 3.760 -40 F C 176.540 -40 F CA 61.670 -40 F N 121.430 -41 Y H 7.420 -41 Y HA 4.490 -41 Y C 176.840 -41 Y CA 57.770 -41 Y N 110.130 -42 N H 7.380 -42 N HA 4.060 -42 N C 175.840 -42 N CA 54.470 -42 N N 122.330 -43 N H 9.540 -43 N HA 4.130 -43 N C 175.940 -43 N CA 55.470 -43 N N 117.430 -44 T H 7.860 -44 T HA 5.000 -44 T C 173.940 -44 T CA 61.670 -44 T N 108.030 -45 T H 7.970 -45 T HA 5.520 -45 T C 179.040 -45 T CA 59.670 -45 T N 105.030 -46 F H 8.260 -46 F HA 5.060 -46 F C 174.840 -46 F CA 59.570 -46 F N 119.630 -47 H H 7.830 -47 H HA 4.560 -47 H C 173.140 -47 H CA 56.670 -47 H N 121.330 -48 R H 6.970 -48 R HA 4.720 -48 R C 173.840 -48 R CA 55.270 -48 R N 122.930 -49 V H 8.820 -49 V HA 4.820 -49 V C 172.940 -49 V CA 59.470 -49 V N 121.630 -50 I H 8.230 -50 I HA 4.860 -50 I C 173.140 -50 I CA 57.270 -50 I N 122.230 -51 P HA 4.060 -51 P C 177.740 -51 P CA 63.170 -52 G H 9.290 -52 G HA2 3.960 -52 G HA3 3.660 -52 G C 173.040 -52 G CA 45.170 -52 G N 109.230 -53 F H 7.780 -53 F HA 5.290 -53 F C 174.340 -53 F CA 56.870 -53 F N 116.530 -54 M H 8.210 -54 M HA 5.160 -54 M C 172.640 -54 M CA 54.770 -54 M N 116.530 -55 I H 7.920 -55 I HA 4.870 -55 I C 172.640 -55 I CA 59.570 -55 I N 109.730 -56 Q H 9.120 -56 Q HA 5.430 -56 Q C 174.440 -56 Q CA 53.470 -56 Q N 126.630 -57 G H 8.290 -57 G HA2 5.210 -57 G HA3 3.030 -57 G C 172.640 -57 G CA 45.770 -57 G N 110.530 -58 G H 7.470 -58 G C 173.540 -58 G CA 46.570 -58 G N 102.630 -59 G H 9.820 -59 G HA2 4.610 -59 G HA3 3.210 -59 G C 171.140 -59 G CA 45.570 -59 G N 105.630 -60 F H 9.680 -60 F HA 5.220 -60 F C 176.740 -60 F CA 56.870 -60 F N 121.230 -61 T H 8.580 -61 T HA 4.740 -61 T C 176.440 -61 T CA 60.270 -61 T N 110.030 -62 E H 9.510 -62 E HA 3.980 -62 E C 176.840 -62 E CA 59.170 -62 E N 119.330 -63 Q H 7.560 -63 Q HA 4.360 -63 Q C 174.540 -63 Q CA 55.470 -63 Q N 116.730 -64 M H 8.350 -64 M HA 4.160 -64 M C 175.040 -64 M CA 55.470 -64 M N 114.530 -65 Q H 7.080 -65 Q HA 4.560 -65 Q C 175.340 -65 Q CA 54.070 -65 Q N 115.530 -66 Q H 8.860 -66 Q HA 3.630 -66 Q C 176.340 -66 Q CA 55.470 -66 Q N 125.530 -67 K H 7.650 -67 K HA 4.120 -67 K C 175.840 -67 K CA 56.270 -67 K N 126.830 -68 K H 8.560 -68 K HA 4.540 -68 K C 174.640 -68 K CA 54.370 -68 K N 126.230 -69 P HA 4.810 -69 P C 176.040 -69 P CA 62.270 -70 N H 8.510 -70 N HA 4.930 -70 N C 172.540 -70 N CA 52.270 -70 N N 118.030 -72 P HA 5.010 -72 P C 177.140 -72 P CA 62.270 -73 I H 8.190 -73 I HA 4.560 -73 I C 175.140 -73 I CA 58.870 -73 I N 110.530 -74 K H 7.840 -74 K HA 3.860 -74 K C 175.540 -74 K CA 55.570 -74 K N 121.130 -75 N H 8.490 -75 N HA 4.410 -75 N C 177.040 -75 N CA 53.370 -75 N N 122.530 -76 E H 7.960 -76 E HA 4.670 -76 E C 175.040 -76 E CA 56.370 -76 E N 127.730 -77 A H 9.360 -77 A HA 4.630 -77 A C 176.640 -77 A CA 54.170 -77 A N 120.130 -78 D H 8.170 -78 D HA 3.600 -78 D C 175.540 -78 D CA 52.770 -78 D N 114.030 -79 N H 8.160 -79 N HA 4.380 -79 N C 176.140 -79 N CA 53.470 -79 N N 118.430 -80 G H 8.180 -80 G HA2 4.230 -80 G HA3 3.590 -80 G C 174.840 -80 G CA 45.270 -80 G N 108.430 -81 L H 7.890 -81 L HA 4.490 -81 L C 176.840 -81 L CA 54.470 -81 L N 120.830 -82 R H 8.080 -82 R HA 4.700 -82 R C 176.640 -82 R CA 55.170 -82 R N 121.830 -83 N H 11.260 -83 N HA 4.680 -83 N C 176.640 -83 N CA 54.270 -83 N N 126.430 -84 T H 8.270 -84 T HA 4.420 -84 T C 175.540 -84 T CA 60.470 -84 T N 113.630 -85 R H 9.240 -85 R HA 3.260 -85 R C 175.540 -85 R CA 58.570 -85 R N 122.830 -86 G H 9.000 -86 G C 173.340 -86 G CA 45.070 -86 G N 114.530 -87 T H 7.850 -87 T HA 4.710 -87 T C 172.540 -87 T CA 60.970 -87 T N 109.730 -88 I H 7.200 -88 I HA 5.110 -88 I C 170.640 -88 I CA 57.070 -88 I N 117.730 -89 A H 8.540 -89 A HA 5.490 -89 A C 177.240 -89 A CA 49.870 -89 A N 129.530 -90 M H 8.260 -90 M HA 5.610 -90 M C 177.840 -90 M CA 52.270 -90 M N 115.330 -91 A H 8.530 -91 A HA 4.830 -91 A C 175.840 -91 A CA 51.170 -91 A N 126.230 -92 R H 8.030 -92 R HA 4.750 -92 R C 175.840 -92 R CA 54.970 -92 R N 112.230 -93 T H 8.120 -93 T HA 4.660 -93 T C 173.540 -93 T CA 60.670 -93 T N 111.430 -94 A H 8.000 -94 A HA 4.010 -94 A C 178.740 -94 A CA 55.370 -94 A N 120.430 -95 D H 8.230 -95 D HA 4.560 -95 D C 177.940 -95 D CA 53.870 -95 D N 116.230 -96 K HA 3.780 -96 K C 177.340 -96 K CA 59.870 -97 D H 8.570 -97 D HA 5.040 -97 D C 174.440 -97 D CA 54.570 -97 D N 122.630 -98 S H 6.750 -98 S HA 4.490 -98 S C 175.840 -98 S CA 58.170 -98 S N 107.830 -99 A H 8.880 -99 A HA 4.410 -99 A C 176.240 -99 A CA 54.170 -99 A N 129.630 -100 T H 9.170 -100 T HA 4.890 -100 T C 172.840 -100 T CA 59.170 -100 T N 110.530 -101 S H 8.800 -101 S HA 4.370 -101 S C 176.240 -101 S CA 57.570 -101 S N 113.130 -102 Q H 8.210 -102 Q HA 4.880 -102 Q C 174.240 -102 Q CA 57.170 -102 Q N 122.330 -103 F H 7.990 -103 F HA 6.040 -103 F C 172.640 -103 F CA 54.070 -103 F N 118.030 -104 F H 9.770 -104 F HA 5.930 -104 F C 172.640 -104 F CA 55.070 -104 F N 116.030 -105 I H 9.030 -105 I HA 4.870 -105 I C 176.740 -105 I CA 58.670 -105 I N 118.330 -106 N H 8.740 -106 N HA 4.630 -106 N C 176.540 -106 N CA 55.070 -106 N N 125.930 -107 V H 8.130 -107 V HA 4.570 -107 V C 173.140 -107 V CA 60.570 -107 V N 117.730 -108 A H 7.750 -108 A HA 4.490 -108 A C 172.940 -108 A CA 50.270 -108 A N 126.030 -109 D H 8.310 -109 D HA 4.610 -109 D C 174.640 -109 D CA 54.270 -109 D N 116.630 -110 N H 8.290 -110 N HA 4.930 -110 N C 174.540 -110 N CA 51.070 -110 N N 129.330 -111 A H 7.960 -111 A HA 4.210 -111 A C 178.740 -111 A CA 54.570 -111 A N 124.530 -112 F H 7.160 -112 F HA 4.490 -112 F C 175.840 -112 F CA 56.870 -112 F N 111.630 -113 L H 7.270 -113 L HA 4.610 -113 L C 175.540 -113 L CA 54.370 -113 L N 120.830 -114 D H 7.380 -114 D HA 5.040 -114 D C 177.840 -114 D CA 54.570 -114 D N 117.630 -115 H H 8.650 -115 H HA 4.010 -115 H C 175.340 -115 H CA 57.370 -115 H N 119.930 -116 G H 7.520 -116 G HA2 4.210 -116 G HA3 3.610 -116 G CA 44.870 -116 G N 114.430 -117 Q H 8.220 -117 Q HA 4.060 -117 Q C 176.940 -117 Q CA 57.670 -117 Q N 119.030 -118 R H 8.460 -118 R HA 4.310 -118 R C 175.540 -118 R CA 56.970 -118 R N 116.930 -119 D H 7.650 -119 D HA 4.750 -119 D C 174.640 -119 D CA 53.570 -119 D N 118.430 -120 F HA 4.070 -120 F C 177.140 -120 F CA 60.670 -121 G H 8.650 -121 G HA2 3.960 -121 G HA3 3.960 -121 G C 173.740 -121 G CA 44.470 -121 G N 102.030 -122 Y H 8.320 -122 Y HA 5.280 -122 Y C 175.340 -122 Y CA 57.470 -122 Y N 120.230 -123 A H 9.400 -123 A HA 4.210 -123 A C 175.240 -123 A CA 52.770 -123 A N 127.430 -124 V H 9.650 -124 V HA 4.320 -124 V C 175.940 -124 V CA 62.070 -124 V N 128.930 -125 F H 8.160 -125 F HA 4.970 -125 F C 173.240 -125 F CA 54.370 -125 F N 116.530 -126 G H 7.180 -126 G HA2 4.000 -126 G HA3 3.850 -126 G C 171.640 -126 G CA 46.270 -126 G N 105.930 -127 K H 8.610 -127 K HA 5.060 -127 K C 173.740 -127 K CA 54.270 -127 K N 117.430 -128 V H 9.140 -128 V HA 4.060 -128 V C 176.740 -128 V CA 62.770 -128 V N 123.530 -129 V H 8.910 -129 V HA 4.520 -129 V C 175.840 -129 V CA 61.170 -129 V N 122.930 -130 K H 7.690 -130 K HA 4.560 -130 K C 175.640 -130 K CA 56.870 -130 K N 121.530 -131 G H 8.910 -131 G C 176.540 -131 G CA 45.970 -131 G N 111.530 -132 M H 9.000 -132 M HA 4.610 -132 M C 177.440 -132 M CA 56.270 -132 M N 122.430 -133 D H 8.960 -133 D HA 4.390 -133 D C 178.740 -133 D CA 55.970 -133 D N 115.230 -134 V H 7.300 -134 V HA 3.440 -134 V C 177.340 -134 V CA 65.670 -134 V N 124.530 -135 A H 7.640 -135 A HA 3.680 -135 A C 178.940 -135 A CA 55.270 -135 A N 121.830 -136 D H 8.490 -136 D HA 4.330 -136 D C 180.140 -136 D CA 57.070 -136 D N 117.130 -137 K H 7.910 -137 K HA 3.880 -137 K C 180.140 -137 K CA 59.970 -137 K N 123.230 -138 I H 8.600 -138 I HA 3.480 -138 I C 176.440 -138 I CA 65.470 -138 I N 121.130 -139 S H 7.800 -139 S HA 3.860 -139 S C 173.040 -139 S CA 61.470 -139 S N 111.730 -140 Q H 7.030 -140 Q HA 4.310 -140 Q C 176.440 -140 Q CA 55.470 -140 Q N 117.230 -141 V H 7.290 -141 V HA 4.410 -141 V C 173.440 -141 V CA 60.770 -141 V N 117.430 -142 P HA 4.490 -142 P C 178.140 -142 P CA 64.470 -143 T H 8.430 -143 T HA 5.130 -143 T C 173.940 -143 T CA 59.470 -143 T N 112.230 -144 H H 9.400 -144 H HA 4.930 -144 H C 171.840 -144 H CA 53.070 -144 H N 115.230 -145 D H 8.210 -145 D HA 5.270 -145 D C 176.340 -145 D CA 53.270 -145 D N 118.530 -146 V H 8.550 -146 V HA 3.980 -146 V C 174.940 -146 V CA 61.170 -146 V N 122.130 -147 G H 8.770 -147 G CA 44.470 -147 G N 117.330 -148 P HA 4.360 -148 P C 175.540 -148 P CA 62.970 -149 Y H 8.110 -149 Y HA 4.460 -149 Y C 174.540 -149 Y CA 57.670 -149 Y N 122.930 -150 Q H 8.360 -150 Q HA 4.890 -150 Q C 176.240 -150 Q CA 53.970 -150 Q N 120.330 -151 N H 9.310 -151 N HA 3.970 -151 N C 172.540 -151 N CA 55.670 -151 N N 114.530 -152 V H 8.260 -152 V HA 4.560 -152 V C 176.140 -152 V CA 58.970 -152 V N 119.430 -153 P HA 4.410 -153 P C 176.740 -153 P CA 64.170 -154 S H 8.770 -154 S HA 3.470 -154 S C 174.140 -154 S CA 60.970 -154 S N 122.030 -155 K H 7.960 -155 K HA 4.810 -155 K C 173.140 -155 K CA 52.370 -155 K N 123.230 -156 P HA 4.330 -156 P C 176.540 -156 P CA 63.470 -157 V H 9.610 -157 V HA 4.020 -157 V C 174.440 -157 V CA 62.070 -157 V N 126.430 -158 V H 8.290 -158 V HA 4.160 -158 V C 176.640 -158 V CA 61.770 -158 V N 126.430 -159 I H 9.470 -159 I HA 3.890 -159 I C 173.840 -159 I CA 62.370 -159 I N 127.230 -160 L H 8.840 -160 L HA 4.030 -160 L C 178.340 -160 L CA 57.170 -160 L N 131.230 -161 S H 7.720 -161 S HA 4.480 -161 S C 171.540 -161 S CA 56.970 -161 S N 107.530 -162 A H 7.960 -162 A HA 5.550 -162 A C 174.940 -162 A CA 50.070 -162 A N 125.030 -163 K H 8.260 -163 K HA 4.660 -163 K C 174.540 -163 K CA 54.670 -163 K N 118.530 -164 V H 9.030 -164 V HA 4.490 -164 V C 176.340 -164 V CA 62.570 -164 V N 125.330 -165 L H 8.610 -165 L HA 4.600 -165 L C 174.140 -165 L CA 52.670 -165 L N 130.530 - -S2 -1 0.451240536998 A -9 0.923192917255 L -11 0.942708785372 T -43 0.903774988708 N -45 0.938832856706 T -58 0.895089028717 G -59 0.899693647444 G -66 0.822365783191 Q -68 0.828020362228 K -72 0.872390064046 P -73 0.863821372169 I -74 0.831805930202 K -75 0.807874120005 N -76 0.809058313894 E -77 0.820171258807 A -78 0.800481806433 D -79 0.726075580103 N -80 0.684848066939 G -81 0.693481493442 L -82 0.740017687841 R -83 0.795380472224 N -84 0.819320396182 T -85 0.855649391461 R -86 0.877018110945 G -87 0.903729029408 T -88 0.926494226133 I -89 0.924061569726 A -90 0.912401119542 M -91 0.871949813907 A -92 0.848131890246 R -93 0.825658018982 T -94 0.835465375866 A -95 0.831239474677 D -96 0.833377677247 K -97 0.811401416523 D -98 0.81917457782 S -99 0.821244399713 A -100 0.842815265347 T -101 0.859095857102 S -102 0.893245572457 Q -103 0.926207033647 F -104 0.934161639063 F -105 0.913691050138 I -106 0.891366342341 N -107 0.872312982771 V -108 0.861376650532 A -109 0.820281600569 D -110 0.797827487335 N -111 0.781569971249 A -112 0.808944922887 F -113 0.831513577342 L -114 0.84657475077 D -115 0.828350216015 H -116 0.785620189438 G -117 0.722643582259 Q -118 0.709772997414 R -119 0.719552646633 D -120 0.771310368102 F -121 0.766556501592 G -122 0.777766305631 Y -123 0.796755159998 A -124 0.846163303733 V -125 0.879152587909 F -126 0.869987301259 G -127 0.855111819638 K -128 0.800350929762 V -129 0.782499241964 V -130 0.760941561812 K -131 0.796648362907 G -132 0.829381329084 M -133 0.881726446581 D -134 0.905472572149 V -135 0.916284390404 A -136 0.916148427702 D -137 0.911936216059 K -138 0.897805123428 I -139 0.86685010841 S -140 0.781651921682 Q -141 0.749180042197 V -142 0.753267233518 P -143 0.818722263944 T -144 0.841564366724 H -145 0.82345352453 D -146 0.788839275678 V -147 0.752827706128 G -148 0.742825047562 P -149 0.774245584153 Y -150 0.83000197938 Q -151 0.865248735965 N -152 0.854042376464 V -153 0.834881689357 P -154 0.828221179386 S -155 0.806298296368 K -156 0.761322087624 P -157 0.750821470772 V -158 0.760949208003 V -159 0.815169170691 I -160 0.849077824155 L -161 0.884575938288 S -162 0.892848039231 A -163 0.87715989103 K -164 0.860784432123 V -165 0.851753540641 L - -pH -6.20 diff --git a/train_model/shifts/A047_bmr5967.tab b/train_model/shifts/A047_bmr5967.tab deleted file mode 100644 index 81272cd..0000000 --- a/train_model/shifts/A047_bmr5967.tab +++ /dev/null @@ -1,363 +0,0 @@ -DATA SEQUENCE PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -101 P CA 62.300 -101 P CB 32.550 -102 Q H 8.800 -102 Q N 120.500 -102 Q CA 56.030 -102 Q CB 29.540 -103 I H 8.430 -103 I N 123.640 -103 I CA 61.110 -103 I CB 38.840 -104 T H 8.270 -104 T N 119.750 -104 T CA 61.640 -104 T CB 69.740 -105 L H 8.230 -105 L N 125.330 -105 L CA 55.320 -105 L CB 42.240 -106 W H 7.950 -106 W N 121.220 -106 W CA 56.970 -106 W CB 29.630 -107 K H 8.130 -107 K N 122.190 -107 K CA 56.230 -107 K CB 32.710 -108 R H 7.970 -108 R N 122.410 -108 R CA 56.290 -108 R CB 31.820 -109 P CA 62.860 -109 P CB 32.410 -110 L H 7.950 -110 L N 122.420 -110 L CA 54.080 -110 L CB 43.710 -111 V H 9.220 -111 V N 119.840 -111 V CA 59.480 -111 V CB 35.500 -112 T H 8.380 -112 T N 118.020 -112 T CA 62.860 -112 T CB 69.550 -113 I H 9.260 -113 I N 121.170 -113 I CA 58.330 -113 I CB 41.290 -114 K H 8.550 -114 K N 120.750 -114 K CA 54.880 -114 K CB 35.380 -115 I H 8.970 -115 I N 124.990 -115 I CA 59.260 -115 I CB 40.600 -116 G H 9.610 -116 G N 118.110 -116 G CA 47.190 -117 G H 8.860 -117 G N 105.620 -117 G CA 45.090 -118 Q H 8.020 -118 Q N 120.010 -118 Q CA 54.390 -118 Q CB 31.360 -119 L H 8.490 -119 L N 123.450 -119 L CA 54.290 -119 L CB 42.640 -120 K H 9.030 -120 K N 123.530 -120 K CA 53.920 -120 K CB 37.670 -121 E H 8.620 -121 E N 119.490 -121 E CA 54.970 -121 E CB 31.860 -122 A H 9.440 -122 A N 125.330 -122 A CA 50.970 -122 A CB 24.690 -123 L H 8.700 -123 L N 120.280 -123 L CA 53.330 -123 L CB 44.350 -124 L H 8.470 -124 L N 121.870 -124 L CA 54.140 -124 L CB 40.470 -125 D H 8.960 -125 D N 124.820 -125 D CA 52.570 -125 D CB 43.040 -126 T H 8.200 -126 T N 114.120 -126 T CA 63.630 -126 T CB 68.710 -127 G H 8.790 -127 G N 108.970 -127 G CA 45.080 -128 A H 7.380 -128 A N 124.840 -128 A CA 50.760 -128 A CB 20.270 -129 D H 8.720 -129 D N 121.710 -129 D CA 57.150 -129 D CB 41.740 -130 D H 7.620 -130 D N 115.710 -130 D CA 53.310 -130 D CB 43.940 -131 T H 8.730 -131 T N 119.710 -131 T CA 63.060 -131 T CB 70.750 -132 V H 8.840 -132 V N 127.920 -132 V CA 59.880 -132 V CB 34.340 -133 I H 9.100 -133 I N 125.860 -133 I CA 57.010 -133 I CB 40.520 -134 E H 8.150 -134 E N 120.670 -134 E CA 55.300 -134 E CB 30.380 -135 E H 7.210 -135 E N 115.710 -135 E CA 58.230 -135 E CB 30.210 -136 M H 7.040 -136 M N 120.550 -136 M CA 54.730 -136 M CB 34.100 -137 S H 8.560 -137 S N 115.840 -137 S CA 57.540 -137 S CB 62.810 -138 L H 7.640 -138 L N 126.830 -138 L CA 51.830 -139 P CA 62.720 -139 P CB 32.370 -140 G H 8.420 -140 G N 106.310 -140 G CA 44.420 -141 R H 8.460 -141 R N 119.190 -141 R CA 56.140 -141 R CB 31.210 -142 W H 7.470 -142 W N 118.280 -142 W CA 54.060 -142 W CB 31.180 -143 K H 8.440 -143 K N 118.370 -143 K CA 53.840 -144 P CA 63.060 -144 P CB 32.480 -145 K H 8.590 -145 K N 122.200 -145 K CA 55.570 -145 K CB 36.770 -146 M H 8.410 -146 M N 122.460 -146 M CA 53.930 -146 M CB 33.990 -147 I H 8.930 -147 I N 118.840 -147 I CA 59.470 -147 I CB 42.040 -148 G H 8.640 -148 G N 110.120 -148 G CA 45.420 -149 G H 7.620 -149 G N 110.710 -149 G CA 44.590 -150 I H 8.570 -150 I N 122.330 -150 I CA 63.020 -150 I CB 37.440 -151 G H 8.720 -151 G N 113.010 -151 G CA 45.090 -152 G H 7.540 -152 G N 108.530 -152 G CA 44.580 -153 F H 8.460 -153 F N 120.040 -153 F CA 57.980 -153 F CB 40.920 -154 I H 9.250 -154 I N 119.740 -154 I CA 59.910 -154 I CB 41.720 -155 K H 8.430 -155 K N 125.140 -155 K CA 56.430 -155 K CB 32.910 -156 V H 8.980 -156 V N 117.120 -156 V CA 58.350 -156 V CB 35.520 -157 R H 8.920 -157 R N 119.230 -157 R CA 55.540 -157 R CB 32.350 -158 Q H 9.690 -158 Q N 123.960 -158 Q CA 55.720 -158 Q CB 29.970 -159 Y H 9.300 -159 Y N 129.490 -159 Y CA 57.570 -159 Y CB 41.070 -160 D H 8.870 -160 D N 120.760 -160 D CA 53.860 -160 D CB 43.330 -161 Q H 8.910 -161 Q N 114.780 -161 Q CA 56.540 -161 Q CB 26.960 -162 I H 8.680 -162 I N 121.480 -162 I CA 57.650 -162 I CB 37.090 -163 I H 8.080 -163 I N 124.790 -163 I CA 60.980 -163 I CB 38.720 -164 I H 9.060 -164 I N 127.800 -164 I CA 59.470 -164 I CB 41.420 -165 E H 8.500 -165 E N 124.300 -165 E CA 54.600 -165 E CB 32.000 -166 I H 9.090 -166 I N 125.970 -166 I CA 60.970 -166 I CB 40.130 -167 A H 9.220 -167 A N 132.100 -167 A CA 53.210 -167 A CB 17.230 -168 G H 8.550 -168 G N 102.790 -168 G CA 45.350 -169 H H 8.150 -169 H N 119.220 -169 H CA 54.220 -169 H CB 30.130 -170 K H 8.910 -170 K N 124.880 -170 K CA 57.220 -170 K CB 33.760 -171 A H 8.950 -171 A N 127.800 -171 A CA 50.730 -171 A CB 23.290 -172 I H 8.640 -172 I N 118.470 -172 I CA 58.830 -172 I CB 41.360 -173 G H 8.950 -173 G N 114.230 -173 G CA 46.220 -174 T H 8.600 -174 T N 118.660 -174 T CA 63.300 -174 T CB 70.280 -175 V H 9.160 -175 V N 125.200 -175 V CA 60.780 -175 V CB 36.020 -176 L H 8.460 -176 L N 125.060 -176 L CA 52.820 -176 L CB 41.560 -177 V H 9.170 -177 V N 122.660 -177 V CA 60.210 -177 V CB 34.820 -178 G H 9.190 -178 G N 115.490 -178 G CA 45.820 -179 P CA 63.330 -179 P CB 29.170 -180 T H 8.280 -180 T N 119.770 -180 T CA 56.980 -180 T CB 70.420 -181 P CA 63.990 -181 P CB 32.170 -182 V H 7.170 -182 V N 114.170 -182 V CA 59.620 -182 V CB 35.420 -183 N H 8.650 -183 N N 125.370 -183 N CA 53.520 -183 N CB 38.420 -184 I H 9.380 -184 I N 124.990 -184 I CA 60.050 -184 I CB 42.190 -185 I H 9.020 -185 I N 125.820 -185 I CA 58.340 -185 I CB 35.380 -186 G H 8.380 -186 G N 114.450 -186 G CA 43.330 -187 R H 9.100 -187 R N 116.860 -187 R CA 59.770 -187 R CB 31.240 -188 N H 8.120 -188 N N 115.700 -188 N CA 56.690 -188 N CB 36.530 -189 L H 7.230 -189 L N 117.770 -189 L CA 55.920 -189 L CB 42.160 -190 L H 8.010 -190 L N 118.400 -190 L CA 57.860 -190 L CB 41.490 -191 T H 8.100 -191 T N 110.650 -191 T CA 64.440 -191 T CB 69.070 -192 Q H 7.460 -192 Q N 118.340 -192 Q CA 57.070 -192 Q CB 29.890 -193 I H 7.270 -193 I N 113.870 -193 I CA 61.080 -193 I CB 38.280 -194 G H 7.820 -194 G N 110.900 -194 G CA 45.570 -195 A H 7.670 -195 A N 128.990 -195 A CA 53.400 -195 A CB 20.430 - -S2 - -pH -5.80 diff --git a/train_model/shifts/A049_bmr6277.tab b/train_model/shifts/A049_bmr6277.tab deleted file mode 100644 index 1e83f64..0000000 --- a/train_model/shifts/A049_bmr6277.tab +++ /dev/null @@ -1,1446 +0,0 @@ -DATA SEQUENCE MALKRIHKELNDLARDPAQCSAGPVGDDMFHWQATIMGPNDSPYQGGVFFLTIHFPTDYPFKPKVAFTTRIYHPNINSNGSICLDILRSQWSPALTISKVLLSICSLLCDPNPDDPLVPEIARIYKTDREKYNRIAREWTQKYAM - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 M CA 58.300 -1 M HA 4.340 -1 M CB 32.160 -1 M HB3 2.350 -1 M HB2 2.350 -1 M CG 32.200 -1 M HG3 2.740 -1 M HG2 2.840 -1 M C 178.810 -2 A N 124.570 -2 A H 8.530 -2 A CA 55.810 -2 A HA 4.330 -2 A CB 19.430 -2 A HB 1.900 -2 A C 179.670 -3 L N 116.970 -3 L H 8.360 -3 L CA 57.810 -3 L HA 3.780 -3 L CB 42.190 -3 L HB3 1.800 -3 L HB2 1.930 -3 L CG 32.570 -3 L HG 1.950 -3 L CD1 28.910 -3 L HD1 1.030 -3 L CD2 23.860 -3 L HD2 0.940 -3 L C 178.720 -4 K N 118.050 -4 K H 7.850 -4 K CA 59.670 -4 K HA 4.140 -4 K CB 32.320 -4 K HB3 2.030 -4 K HB2 2.030 -4 K CG 25.010 -4 K HG3 1.540 -4 K HG2 1.540 -4 K CD 28.890 -4 K HD3 1.810 -4 K HD2 1.810 -4 K CE 36.190 -4 K HE3 3.090 -4 K HE2 3.090 -4 K C 179.730 -5 R N 120.680 -5 R H 7.790 -5 R CA 57.480 -5 R HA 4.380 -5 R CB 28.580 -5 R HB3 2.110 -5 R HB2 2.270 -5 R HG3 1.700 -5 R HG2 1.700 -5 R C 177.570 -6 I N 122.430 -6 I H 8.890 -6 I CA 66.670 -6 I HA 3.270 -6 I CB 38.120 -6 I HB 1.310 -6 I CG1 29.630 -6 I HG13 1.430 -6 I HG12 1.430 -6 I HD1 -0.370 -6 I CG2 17.980 -6 I HG2 0.580 -6 I C 178.250 -7 H N 117.490 -7 H H 8.540 -7 H CA 60.490 -7 H HA 4.210 -7 H CB 29.920 -7 H HB3 3.140 -7 H HB2 3.290 -7 H C 178.430 -8 K N 121.220 -8 K H 7.840 -8 K CA 59.620 -8 K HA 4.210 -8 K CB 32.240 -8 K HB3 2.290 -8 K HB2 2.290 -8 K CG 24.980 -8 K HG3 2.140 -8 K HG2 2.140 -8 K CD 24.990 -8 K HD3 1.640 -8 K HD2 1.640 -8 K CE 42.280 -8 K HE3 3.100 -8 K HE2 3.100 -8 K C 178.900 -9 E N 119.190 -9 E H 8.680 -9 E CA 60.380 -9 E HA 4.270 -9 E CB 29.200 -9 E HB3 2.380 -9 E HB2 2.380 -9 E C 180.050 -10 L N 120.410 -10 L H 8.690 -10 L CA 58.060 -10 L HA 4.250 -10 L CB 41.540 -10 L HB3 1.840 -10 L HB2 2.080 -10 L CG 26.700 -10 L HG 1.650 -10 L CD1 25.700 -10 L HD1 0.670 -10 L CD2 23.470 -10 L HD2 0.590 -10 L C 180.340 -11 N N 118.540 -11 N H 8.180 -11 N CA 56.250 -11 N HA 4.320 -11 N CB 38.460 -11 N HB3 2.350 -11 N HB2 3.790 -11 N ND2 111.560 -11 N HD21 7.420 -11 N HD22 6.760 -11 N C 178.290 -12 D N 121.410 -12 D H 8.730 -12 D CA 57.430 -12 D HA 4.500 -12 D CB 40.180 -12 D HB3 2.890 -12 D HB2 3.010 -12 D C 178.800 -13 L N 121.900 -13 L H 8.280 -13 L CA 57.800 -13 L HA 4.060 -13 L CB 42.180 -13 L HB3 1.810 -13 L HB2 2.040 -13 L CG 27.080 -13 L HG 1.820 -13 L CD1 25.920 -13 L HD1 1.140 -13 L CD2 25.060 -13 L HD2 1.040 -13 L C 178.160 -14 A N 118.270 -14 A H 7.840 -14 A CA 53.640 -14 A HA 4.180 -14 A CB 18.130 -14 A HB 1.570 -14 A C 179.730 -15 R N 115.990 -15 R H 7.550 -15 R CA 57.460 -15 R HA 4.240 -15 R CB 30.980 -15 R HB3 1.960 -15 R HB2 1.970 -15 R CG 27.290 -15 R HG3 1.760 -15 R HG2 1.810 -15 R CD 43.190 -15 R HD3 3.310 -15 R HD2 3.310 -15 R C 176.430 -16 D N 116.860 -16 D H 7.770 -16 D CA 51.640 -16 D HA 5.090 -16 D CB 41.200 -16 D HB3 2.440 -16 D HB2 2.780 -18 P CA 61.830 -18 P CB 31.160 -18 P C 176.430 -19 A N 125.410 -19 A H 8.530 -19 A CA 53.690 -19 A HA 4.210 -19 A CB 18.400 -19 A HB 1.490 -19 A C 178.280 -20 Q N 112.560 -20 Q H 8.620 -20 Q CA 57.340 -20 Q HA 4.110 -20 Q CB 28.130 -20 Q HB3 2.430 -20 Q HB2 2.600 -20 Q CG 35.030 -20 Q HG3 2.450 -20 Q HG2 2.350 -20 Q NE2 111.230 -20 Q HE21 7.420 -20 Q HE22 6.830 -20 Q C 174.990 -21 C N 114.170 -21 C H 7.690 -21 C CA 57.010 -21 C HA 5.490 -21 C CB 31.550 -21 C HB3 2.700 -21 C HB2 2.860 -21 C C 173.310 -22 S N 114.420 -22 S H 8.600 -22 S CA 57.140 -22 S HA 4.670 -22 S CB 65.400 -22 S HB3 3.760 -22 S HB2 3.760 -22 S C 172.610 -23 A N 121.820 -23 A H 8.400 -23 A CA 52.110 -23 A HA 5.370 -23 A CB 23.040 -23 A HB 1.570 -23 A C 174.810 -24 G N 104.250 -24 G H 8.140 -24 G CA 44.930 -24 G HA3 2.590 -24 G HA2 3.750 -25 P CA 62.400 -25 P CB 32.290 -25 P C 176.630 -26 V N 122.800 -26 V H 8.570 -26 V CA 62.380 -26 V HA 3.950 -26 V CB 31.490 -26 V HB 1.840 -26 V CG2 20.870 -26 V HG2 0.640 -26 V CG1 20.870 -26 V HG1 0.840 -26 V C 176.760 -27 G N 115.980 -27 G H 8.760 -27 G CA 46.270 -27 G HA3 3.830 -27 G HA2 3.830 -27 G C 174.080 -28 D N 123.120 -28 D H 8.570 -28 D CA 53.990 -28 D HA 4.590 -28 D CB 40.710 -28 D HB3 2.750 -28 D HB2 2.830 -28 D C 175.290 -29 D N 119.730 -29 D H 7.960 -29 D CA 52.740 -29 D HA 4.910 -29 D CB 41.190 -29 D HB3 2.760 -29 D HB2 3.500 -29 D C 176.350 -30 M N 122.150 -30 M H 8.690 -30 M CA 55.480 -30 M HA 4.400 -30 M CB 31.300 -30 M HB3 1.660 -30 M HB2 1.880 -30 M HG3 2.550 -30 M HG2 2.630 -30 M C 175.810 -31 F N 111.890 -31 F H 8.470 -31 F CA 59.320 -31 F HA 4.420 -31 F CB 38.210 -31 F HB3 3.190 -31 F HB2 3.580 -31 F HD1 7.390 -31 F HE1 7.120 -31 F HZ 7.420 -31 F HE2 7.120 -31 F HD2 7.390 -31 F C 175.350 -32 H N 121.120 -32 H H 7.930 -32 H CA 54.070 -32 H HA 5.570 -32 H CB 31.540 -32 H HB3 3.050 -32 H HB2 3.400 -32 H C 172.510 -33 W N 124.150 -33 W H 9.780 -33 W CA 54.040 -33 W HA 5.630 -33 W CB 33.430 -33 W HB3 3.010 -33 W HB2 3.160 -33 W HD1 6.870 -33 W NE1 128.450 -33 W HE1 9.330 -33 W HZ2 7.240 -33 W HH2 6.870 -33 W C 175.890 -34 Q N 118.990 -34 Q H 8.790 -34 Q CA 53.750 -34 Q HA 5.260 -34 Q CB 32.180 -34 Q HB3 2.050 -34 Q HB2 2.100 -34 Q CG 33.940 -34 Q HG3 2.370 -34 Q HG2 2.440 -34 Q NE2 111.280 -34 Q HE21 7.430 -34 Q HE22 6.800 -34 Q C 174.310 -35 A N 124.400 -35 A H 8.840 -35 A CA 50.280 -35 A HA 5.540 -35 A CB 23.840 -35 A HB 1.400 -35 A C 175.560 -36 T N 113.210 -36 T H 8.910 -36 T CA 60.150 -36 T HA 5.120 -36 T CB 71.310 -36 T HB 3.680 -36 T HG2 0.610 -36 T C 173.900 -37 I N 122.010 -37 I H 9.150 -37 I CA 59.870 -37 I HA 4.730 -37 I CB 42.240 -37 I HB 1.650 -37 I CG1 26.950 -37 I HG13 1.050 -37 I HG12 1.440 -37 I CD1 14.340 -37 I HD1 0.730 -37 I CG2 17.270 -37 I HG2 0.850 -37 I C 175.590 -38 M N 125.000 -38 M H 8.330 -38 M CA 53.960 -38 M HA 5.100 -38 M CB 32.640 -38 M HB3 2.020 -38 M HB2 2.210 -38 M CG 32.200 -38 M HG3 2.610 -38 M HG2 2.700 -38 M C 177.010 -39 G N 110.230 -39 G H 9.240 -39 G CA 44.080 -39 G HA3 3.910 -39 G HA2 4.050 -40 P CA 63.220 -40 P CB 32.560 -40 P C 177.920 -41 N N 122.680 -41 N H 9.000 -41 N CA 54.980 -41 N HA 4.460 -41 N CB 38.340 -41 N HB3 2.810 -41 N HB2 2.810 -41 N ND2 113.080 -41 N HD21 7.680 -41 N HD22 7.010 -41 N C 175.470 -42 D N 116.700 -42 D H 8.890 -42 D CA 54.860 -42 D HA 4.600 -42 D CB 38.810 -42 D HB3 2.860 -42 D HB2 2.950 -42 D C 174.100 -43 S N 114.460 -43 S H 7.910 -43 S CA 56.860 -43 S HA 5.250 -43 S CB 65.960 -43 S HB3 3.980 -43 S HB2 4.490 -44 P CA 63.620 -44 P CB 32.010 -44 P C 174.760 -45 Y N 116.810 -45 Y H 7.380 -45 Y CA 55.540 -45 Y HA 5.380 -45 Y CB 38.160 -45 Y HB3 2.470 -45 Y HB2 3.830 -45 Y HD1 7.280 -45 Y HE1 6.700 -45 Y HE2 6.700 -45 Y HD2 7.280 -45 Y C 175.450 -46 Q N 121.460 -46 Q H 7.300 -46 Q CA 57.790 -46 Q HA 3.770 -46 Q CB 28.670 -46 Q HB3 2.180 -46 Q HB2 2.180 -46 Q CG 33.200 -46 Q HG3 2.460 -46 Q HG2 2.560 -46 Q NE2 112.240 -46 Q HE21 7.590 -46 Q HE22 6.950 -46 Q C 176.340 -47 G N 116.420 -47 G H 9.260 -47 G CA 45.000 -47 G HA3 3.700 -47 G HA2 4.390 -47 G C 174.140 -48 G N 106.670 -48 G H 8.520 -48 G CA 44.700 -48 G HA3 3.350 -48 G HA2 4.320 -48 G C 172.890 -49 V N 124.980 -49 V H 8.840 -49 V CA 62.380 -49 V HA 4.380 -49 V CB 33.090 -49 V HB 1.820 -49 V CG2 21.160 -49 V HG2 0.570 -49 V CG1 21.160 -49 V HG1 0.910 -49 V C 173.310 -50 F N 123.740 -50 F H 8.760 -50 F CA 56.250 -50 F HA 4.740 -50 F CB 41.280 -50 F HB3 2.900 -50 F HB2 3.010 -50 F HD1 7.180 -50 F HE1 7.640 -50 F HZ 7.540 -50 F HE2 7.640 -50 F HD2 7.180 -50 F C 174.160 -51 F N 120.980 -51 F H 9.300 -51 F CA 56.840 -51 F HA 5.350 -51 F CB 40.500 -51 F HB3 3.090 -51 F HB2 3.090 -51 F HD1 7.240 -51 F HE1 7.270 -51 F HZ 7.240 -51 F HE2 7.270 -51 F HD2 7.240 -51 F C 176.020 -52 L N 120.470 -52 L H 9.160 -52 L CA 54.420 -52 L HA 5.380 -52 L CB 45.770 -52 L HB3 1.130 -52 L HB2 1.400 -52 L CG 26.370 -52 L HG 1.040 -52 L CD1 24.850 -52 L HD1 0.280 -52 L CD2 24.850 -52 L HD2 0.010 -52 L C 176.890 -53 T N 114.520 -53 T H 9.270 -53 T CA 60.270 -53 T HA 4.970 -53 T CB 71.180 -53 T HB 4.130 -53 T HG2 1.310 -53 T C 173.230 -54 I N 123.020 -54 I H 8.390 -54 I CA 59.820 -54 I HA 4.670 -54 I CB 41.520 -54 I HB 1.320 -54 I HG13 0.660 -54 I HG12 0.660 -54 I CD1 14.360 -54 I HD1 -0.290 -54 I CG2 17.180 -54 I C 173.940 -55 H N 125.910 -55 H H 9.030 -55 H CA 53.710 -55 H HA 5.490 -55 H CB 32.370 -55 H HB3 2.890 -55 H HB2 3.090 -55 H HD2 6.930 -55 H HE1 8.310 -55 H C 175.620 -56 F N 126.820 -56 F H 9.230 -56 F CA 56.150 -56 F HA 4.300 -56 F CB 40.020 -56 F HB3 2.440 -56 F HB2 2.810 -56 F HD1 7.390 -56 F HE1 7.310 -56 F HE2 7.310 -56 F HD2 7.390 -57 P CA 61.850 -57 P CB 31.880 -57 P C 176.960 -58 T N 110.260 -58 T H 8.490 -58 T CA 64.600 -58 T HA 3.980 -58 T CB 68.490 -58 T HG2 1.100 -58 T C 173.670 -59 D N 113.260 -59 D H 8.210 -59 D CA 51.920 -59 D HA 4.980 -59 D CB 38.810 -59 D HB3 2.610 -59 D HB2 3.000 -59 D C 176.340 -60 Y N 123.260 -60 Y H 7.640 -60 Y CA 58.040 -60 Y HA 4.640 -60 Y CB 39.710 -60 Y HB3 2.820 -60 Y HB2 3.500 -61 P CA 63.420 -61 P CB 32.640 -61 P C 175.020 -62 F N 124.560 -62 F H 9.090 -62 F CA 60.620 -62 F HA 4.400 -62 F CB 37.850 -62 F HB3 3.220 -62 F HB2 3.420 -62 F HD1 7.400 -62 F HE1 7.710 -62 F HZ 7.600 -62 F HE2 7.710 -62 F HD2 7.400 -62 F C 175.480 -63 K N 118.460 -63 K H 7.090 -63 K CA 51.940 -63 K HA 4.470 -63 K CB 34.680 -63 K HB3 1.360 -63 K HB2 1.790 -63 K CG 25.400 -63 K HG3 1.370 -63 K HG2 1.650 -63 K CD 28.490 -63 K HD3 1.830 -63 K HD2 1.830 -63 K CE 42.170 -63 K HE3 3.070 -63 K HE2 3.070 -65 P CA 61.250 -65 P CB 30.740 -65 P C 175.030 -66 K N 120.550 -66 K H 8.310 -66 K CA 54.950 -66 K HA 4.500 -66 K CB 32.890 -66 K HB3 1.780 -66 K HB2 1.830 -66 K CG 24.540 -66 K HG3 1.340 -66 K HG2 1.450 -66 K CD 28.920 -66 K HD3 1.660 -66 K HD2 1.660 -66 K CE 41.880 -66 K HE3 2.960 -66 K HE2 2.960 -66 K C 175.900 -67 V N 127.400 -67 V H 8.750 -67 V CA 60.520 -67 V HA 4.890 -67 V CB 33.730 -67 V HB 1.750 -67 V HG2 0.580 -67 V HG1 0.970 -67 V C 173.370 -68 A N 127.150 -68 A H 8.530 -68 A CA 50.660 -68 A HA 5.010 -68 A CB 22.150 -68 A HB 1.290 -68 A C 177.030 -69 F N 122.240 -69 F H 9.820 -69 F CA 59.030 -69 F HA 4.800 -69 F CB 40.050 -69 F HB3 3.010 -69 F HB2 3.510 -69 F HD1 7.300 -69 F HE1 6.770 -69 F HZ 6.540 -69 F HE2 6.770 -69 F HD2 7.300 -69 F C 177.320 -70 T N 116.340 -70 T H 9.560 -70 T CA 63.040 -70 T HA 4.500 -70 T CB 68.350 -70 T HB 4.330 -70 T HG2 1.270 -70 T C 175.470 -71 T N 121.540 -71 T H 7.580 -71 T CA 63.470 -71 T HA 4.510 -71 T CB 71.180 -71 T HB 4.240 -71 T HG2 1.170 -71 T C 173.850 -72 R N 127.720 -72 R H 8.620 -72 R CA 57.040 -72 R HA 4.190 -72 R CB 30.350 -72 R HB3 1.240 -72 R HB2 1.340 -72 R CG 26.700 -72 R HG3 1.400 -72 R HG2 1.560 -72 R CD 42.550 -72 R HD3 2.350 -72 R HD2 2.520 -72 R C 175.090 -73 I N 120.130 -73 I H 8.390 -73 I CA 60.250 -73 I HA 4.800 -73 I CB 40.920 -73 I HB 1.660 -73 I HG13 0.450 -73 I HG12 0.550 -73 I HD1 -0.050 -73 I HG2 0.240 -73 I C 171.080 -74 Y N 131.680 -74 Y H 8.720 -74 Y CA 57.740 -74 Y HA 3.950 -74 Y CB 37.840 -74 Y HB3 2.770 -74 Y HB2 2.770 -74 Y HD1 7.450 -74 Y HE1 6.670 -74 Y HE2 6.670 -74 Y HD2 7.450 -74 Y C 173.340 -75 H N 129.120 -75 H H 8.500 -75 H CA 55.550 -75 H HA 4.900 -75 H CB 35.430 -75 H HB3 2.890 -75 H HB2 2.890 -76 P CA 64.510 -76 P CB 32.150 -76 P C 177.310 -77 N N 118.210 -77 N H 11.530 -77 N CA 53.920 -77 N HA 4.200 -77 N CB 41.360 -77 N HB3 1.570 -77 N HB2 1.570 -77 N ND2 108.920 -77 N HD21 7.900 -77 N HD22 6.610 -77 N C 171.010 -78 I N 120.150 -78 I H 7.240 -78 I CA 60.010 -78 I HA 5.270 -78 I CB 41.970 -78 I HB 1.100 -78 I CG1 27.010 -78 I HG13 0.550 -78 I HG12 0.820 -78 I HD1 -0.700 -78 I CG2 22.690 -78 I HG2 -0.410 -78 I C 174.550 -79 N N 121.430 -79 N H 7.990 -79 N CA 50.440 -79 N HA 4.960 -79 N CB 39.890 -79 N HB3 2.670 -79 N HB2 3.660 -79 N ND2 111.480 -79 N HD21 7.850 -79 N HD22 7.420 -80 S CA 60.630 -80 S CB 62.930 -80 S C 175.290 -81 N N 117.970 -81 N H 7.620 -81 N CA 53.020 -81 N HA 4.980 -81 N CB 38.820 -81 N HB3 2.820 -81 N HB2 3.040 -81 N ND2 112.920 -81 N HD21 7.600 -81 N HD22 7.000 -81 N C 175.500 -82 G N 109.710 -82 G H 8.460 -82 G CA 45.890 -82 G HA3 3.810 -82 G HA2 4.990 -82 G C 174.660 -83 S N 115.160 -83 S H 7.790 -83 S CA 58.970 -83 S HA 4.590 -83 S CB 63.280 -83 S HB3 3.710 -83 S HB2 3.850 -83 S C 172.130 -84 I N 119.600 -84 I H 8.520 -84 I CA 59.440 -84 I HA 4.630 -84 I CB 41.680 -84 I HB 1.650 -84 I CG1 26.990 -84 I HG13 0.700 -84 I HG12 1.570 -84 I CD1 15.050 -84 I HD1 0.770 -84 I CG2 17.270 -84 I HG2 0.810 -84 I C 175.870 -85 C N 127.490 -85 C H 8.670 -85 C CA 57.410 -85 C HA 4.560 -85 C CB 26.040 -85 C HB3 2.680 -85 C HB2 3.010 -85 C C 171.990 -86 L N 126.690 -86 L H 7.320 -86 L CA 53.730 -86 L HA 4.720 -86 L CB 45.890 -86 L HB3 1.400 -86 L HB2 1.610 -86 L CG 27.260 -86 L HG 1.610 -86 L CD1 24.500 -86 L HD1 0.980 -86 L CD2 25.670 -86 L HD2 0.880 -86 L C 176.970 -87 D N 129.250 -87 D H 9.350 -87 D CA 58.480 -87 D HA 4.460 -87 D CB 39.180 -87 D HB3 2.690 -87 D HB2 2.690 -87 D C 180.340 -88 I N 116.000 -88 I H 8.460 -88 I CA 64.680 -88 I HA 3.850 -88 I CB 37.730 -88 I HB 2.160 -88 I CG1 26.650 -88 I HG13 1.210 -88 I HG12 1.990 -88 I HD1 1.050 -88 I HG2 0.970 -88 I C 173.410 -89 L N 113.330 -89 L H 7.190 -89 L CA 53.940 -89 L HA 4.710 -89 L CB 41.660 -89 L HB3 1.920 -89 L HB2 1.960 -89 L CG 26.930 -89 L HG 1.610 -89 L CD1 24.770 -89 L HD1 0.910 -89 L CD2 23.510 -89 L HD2 1.050 -89 L C 176.850 -90 R N 121.120 -90 R H 7.930 -90 R CA 56.170 -90 R HA 4.650 -90 R CB 31.250 -90 R HB3 2.150 -90 R HB2 2.150 -90 R HG3 1.760 -90 R HG2 1.720 -90 R CD 43.580 -90 R HD3 3.290 -90 R HD2 3.290 -90 R C 176.530 -91 S N 117.200 -91 S H 8.290 -91 S CA 60.880 -91 S HA 4.520 -91 S CB 63.460 -91 S HB3 4.110 -91 S HB2 4.110 -91 S C 175.380 -92 Q N 117.470 -92 Q H 7.860 -92 Q CA 54.310 -92 Q HA 4.640 -92 Q CB 28.220 -92 Q HB3 1.350 -92 Q HB2 1.330 -92 Q CG 33.510 -92 Q HG3 2.320 -92 Q HG2 2.420 -92 Q NE2 112.400 -92 Q HE21 7.450 -92 Q HE22 6.810 -92 Q C 174.660 -93 W N 120.980 -93 W H 7.450 -93 W HA 4.510 -93 W CB 29.770 -93 W HB3 2.910 -93 W HB2 3.560 -93 W HD1 6.710 -93 W NE1 130.290 -93 W HE1 9.700 -93 W HZ2 7.110 -93 W HH2 6.640 -93 W HZ3 6.810 -93 W HE3 7.120 -93 W C 176.420 -94 S N 120.700 -94 S H 5.580 -94 S CA 54.400 -94 S HA 4.540 -94 S CB 64.990 -94 S HB3 3.390 -94 S HB2 3.920 -95 P CA 63.470 -95 P CB 31.370 -95 P C 175.460 -96 A N 118.310 -96 A H 7.290 -96 A CA 52.450 -96 A HA 4.130 -96 A CB 18.600 -96 A HB 1.210 -96 A C 179.000 -97 L N 119.320 -97 L H 7.360 -97 L CA 54.570 -97 L HA 4.040 -97 L CB 42.220 -97 L HB3 1.100 -97 L HB2 1.100 -97 L CG 26.970 -97 L HG 1.380 -97 L HD1 0.760 -97 L CD2 27.050 -97 L HD2 0.850 -97 L C 173.130 -98 T N 101.590 -98 T H 6.130 -98 T CA 57.900 -98 T HA 5.170 -98 T CB 72.910 -98 T HG2 1.220 -98 T C 176.450 -99 I N 122.370 -99 I H 10.410 -99 I CA 60.820 -99 I HA 4.120 -99 I CB 36.030 -99 I HB 2.170 -99 I CG1 27.610 -99 I HG13 1.220 -99 I HG12 1.560 -99 I HD1 0.490 -99 I CG2 18.820 -99 I HG2 1.080 -99 I C 178.010 -100 S N 116.700 -100 S H 8.500 -100 S CA 62.360 -100 S HA 3.970 -100 S HB3 4.040 -100 S HB2 4.040 -100 S C 175.700 -101 K N 119.420 -101 K H 7.550 -101 K CA 58.720 -101 K HA 4.140 -101 K CB 32.070 -101 K HB3 2.040 -101 K HB2 2.040 -101 K CG 25.400 -101 K HG3 1.580 -101 K HG2 1.580 -101 K CD 28.790 -101 K HD3 1.740 -101 K HD2 1.740 -101 K CE 41.790 -101 K HE3 3.000 -101 K HE2 3.000 -101 K C 180.260 -102 V N 121.720 -102 V H 8.430 -102 V CA 66.750 -102 V HA 3.590 -102 V CB 31.360 -102 V HB 2.510 -102 V CG2 21.140 -102 V HG2 0.850 -102 V CG1 22.930 -102 V HG1 1.270 -102 V C 177.550 -103 L N 118.900 -103 L H 8.700 -103 L CA 58.390 -103 L HA 3.930 -103 L CB 40.680 -103 L HB3 1.910 -103 L HB2 1.910 -103 L HG 2.040 -103 L HD1 0.800 -103 L HD2 0.640 -103 L C 179.370 -104 L N 119.410 -104 L H 8.390 -104 L CA 58.380 -104 L HA 4.120 -104 L CB 41.530 -104 L HB3 1.670 -104 L HB2 1.940 -104 L CG 26.950 -104 L HG 1.880 -104 L CD1 23.420 -104 L HD1 1.000 -104 L CD2 23.420 -104 L HD2 0.970 -104 L C 180.430 -105 S N 117.260 -105 S H 8.280 -105 S CA 62.380 -105 S HA 4.370 -105 S CB 63.580 -105 S HB3 4.000 -105 S HB2 4.000 -105 S C 177.330 -106 I N 124.250 -106 I H 8.370 -106 I CA 65.920 -106 I HA 3.580 -106 I CB 37.340 -106 I HB 2.020 -106 I CG1 30.090 -106 I HG13 2.030 -106 I HG12 2.030 -106 I CD1 14.670 -106 I HD1 0.640 -106 I CG2 17.780 -106 I HG2 0.820 -106 I C 177.230 -107 C N 118.560 -107 C H 8.280 -107 C CA 65.240 -107 C HA 3.930 -107 C CB 26.040 -107 C HB3 2.940 -107 C HB2 3.290 -107 C C 177.390 -108 S N 114.040 -108 S H 8.160 -108 S CA 61.830 -108 S HA 4.310 -108 S CB 62.480 -108 S HB3 4.100 -108 S HB2 4.100 -108 S C 176.250 -109 L N 123.840 -109 L H 7.860 -109 L CA 56.420 -109 L HA 4.190 -109 L CB 42.310 -109 L HB3 1.650 -109 L HB2 2.040 -109 L CG 26.560 -109 L HG 1.550 -109 L CD1 25.470 -109 L HD1 0.720 -109 L CD2 23.180 -109 L HD2 1.060 -109 L C 180.000 -110 L N 118.680 -110 L H 7.980 -110 L CA 58.600 -110 L HA 3.940 -110 L CB 40.920 -110 L HB3 1.580 -110 L HB2 2.100 -110 L HG 1.410 -110 L CD1 25.970 -110 L HD1 0.790 -110 L CD2 21.500 -110 L HD2 0.640 -110 L C 177.480 -111 C N 113.510 -111 C H 7.260 -111 C CA 61.450 -111 C HA 4.410 -111 C CB 27.710 -111 C HB3 3.170 -111 C HB2 3.170 -111 C C 178.820 -112 D N 118.710 -112 D H 8.190 -112 D CA 58.080 -112 D HA 5.170 -112 D CB 38.270 -112 D HB3 2.490 -112 D HB2 2.680 -113 P CA 62.230 -113 P CB 32.360 -113 P C 173.970 -114 N N 114.820 -114 N H 8.640 -114 N CA 49.020 -114 N HA 5.390 -114 N CB 38.700 -114 N HB3 2.810 -114 N HB2 2.990 -114 N ND2 112.260 -114 N HD21 7.630 -114 N HD22 7.160 -115 P CA 63.530 -115 P CB 32.000 -115 P C 174.400 -116 D N 117.880 -116 D H 7.750 -116 D CA 55.240 -116 D HA 4.630 -116 D CB 40.380 -116 D HB3 2.650 -116 D HB2 2.810 -116 D C 175.370 -117 D N 118.300 -117 D H 6.720 -117 D CA 51.300 -117 D HA 4.960 -117 D CB 40.890 -117 D HB3 2.240 -117 D HB2 2.760 -118 P CA 62.380 -118 P CB 32.940 -118 P C 177.190 -119 L N 117.760 -119 L H 8.670 -119 L CA 55.190 -119 L HA 4.740 -119 L CB 44.040 -119 L HB3 1.410 -119 L HB2 1.600 -119 L CG 26.830 -119 L HG 1.620 -119 L CD1 24.770 -119 L HD1 0.870 -119 L C 177.280 -120 V N 117.850 -120 V H 7.470 -120 V CA 58.810 -120 V HA 4.720 -120 V CB 31.660 -120 V HB 2.220 -120 V CG2 19.670 -120 V HG2 0.960 -120 V CG1 22.930 -120 V HG1 1.100 -121 P CA 65.190 -121 P CB 32.390 -121 P C 178.680 -122 E N 117.970 -122 E H 9.580 -122 E CA 59.560 -122 E HA 4.210 -122 E CB 29.140 -122 E HB3 1.980 -122 E HB2 2.200 -122 E CG 36.260 -122 E HG3 2.350 -122 E HG2 2.420 -122 E C 178.530 -123 I N 117.080 -123 I H 6.860 -123 I CA 64.960 -123 I HA 3.740 -123 I CB 38.450 -123 I HB 1.460 -123 I CG1 20.760 -123 I HG13 1.310 -123 I HG12 1.310 -123 I CD1 14.060 -123 I HD1 0.220 -123 I CG2 17.220 -123 I HG2 0.350 -123 I C 178.090 -124 A N 121.430 -124 A H 7.590 -124 A CA 55.460 -124 A HA 3.720 -124 A CB 18.480 -124 A HB 1.600 -124 A C 177.960 -125 R N 116.310 -125 R H 8.100 -125 R CA 59.580 -125 R HA 4.090 -125 R CB 29.910 -125 R HB3 1.960 -125 R HB2 1.960 -125 R CG 27.260 -125 R HG3 1.600 -125 R HG2 1.770 -125 R CD 43.120 -125 R HD3 3.290 -125 R HD2 3.290 -125 R C 179.070 -126 I N 121.810 -126 I H 8.320 -126 I CA 65.110 -126 I HA 3.540 -126 I CB 37.830 -126 I HB 0.990 -126 I CG1 28.200 -126 I HG13 1.660 -126 I HG12 1.660 -126 I CD1 13.640 -126 I HD1 -0.360 -126 I CG2 16.410 -126 I HG2 0.800 -126 I C 176.770 -127 Y N 119.100 -127 Y H 8.620 -127 Y CA 60.280 -127 Y HA 3.380 -127 Y CB 38.180 -127 Y HB3 2.460 -127 Y HB2 2.930 -127 Y C 176.710 -128 K N 112.550 -128 K H 7.890 -128 K CA 59.000 -128 K HA 4.010 -128 K CB 33.550 -128 K HB3 1.950 -128 K HB2 1.950 -128 K CG 25.680 -128 K HG3 1.550 -128 K HG2 1.550 -128 K CD 29.140 -128 K HD3 1.680 -128 K HD2 1.680 -128 K CE 41.290 -128 K HE3 2.930 -128 K HE2 2.930 -128 K C 178.540 -129 T N 108.480 -129 T H 7.900 -129 T CA 62.890 -129 T HA 4.440 -129 T CB 71.280 -129 T HB 4.210 -129 T HG2 1.320 -129 T C 174.910 -130 D N 125.510 -130 D H 9.040 -130 D CA 52.730 -130 D HA 4.780 -130 D CB 40.300 -130 D HB3 2.490 -130 D HB2 2.960 -130 D C 174.190 -131 R N 124.950 -131 R H 8.640 -131 R CA 57.260 -131 R HA 4.770 -131 R CB 28.510 -131 R HB3 1.810 -131 R HB2 1.810 -131 R CG 25.360 -131 R HG3 1.490 -131 R HG2 1.490 -131 R CD 41.880 -131 R HD3 3.000 -131 R HD2 3.000 -131 R C 178.110 -132 E N 116.140 -132 E H 8.440 -132 E CA 59.190 -132 E HA 4.180 -132 E CB 28.840 -132 E HB3 2.120 -132 E HB2 2.120 -132 E CG 36.200 -132 E HG3 2.330 -132 E HG2 2.430 -132 E C 179.260 -133 K N 122.800 -133 K H 7.580 -133 K CA 59.530 -133 K HA 3.960 -133 K CB 32.220 -133 K HB3 1.870 -133 K HB2 1.870 -133 K C 177.520 -134 Y N 118.390 -134 Y H 8.170 -134 Y CA 61.950 -134 Y HA 4.500 -134 Y CB 38.160 -134 Y HB3 2.950 -134 Y HB2 3.020 -134 Y C 175.760 -135 N N 116.980 -135 N H 8.770 -135 N CA 55.610 -135 N HA 4.090 -135 N CB 37.570 -135 N HB3 2.750 -135 N HB2 2.980 -135 N ND2 108.640 -135 N HD21 7.460 -135 N HD22 6.690 -135 N C 177.610 -136 R N 120.120 -136 R H 7.960 -136 R CA 59.740 -136 R HA 3.990 -136 R CB 30.020 -136 R HB3 2.000 -136 R HB2 2.000 -136 R CG 28.580 -136 R HG3 1.590 -136 R HG2 1.800 -136 R CD 43.460 -136 R HD3 2.960 -136 R HD2 2.960 -136 R C 179.920 -137 I N 122.300 -137 I H 7.700 -137 I CA 65.130 -137 I HA 3.730 -137 I CB 37.780 -137 I HB 2.170 -137 I CG1 29.170 -137 I HG13 1.320 -137 I HG12 1.310 -137 I CD1 12.530 -137 I HD1 0.960 -137 I CG2 17.430 -137 I HG2 1.170 -137 I C 177.680 -138 A N 121.050 -138 A H 8.580 -138 A CA 55.570 -138 A HA 3.950 -138 A CB 17.220 -138 A HB 1.110 -139 R N 120.710 -139 R H 8.320 -139 R CA 59.900 -139 R HA 3.990 -139 R CB 30.220 -139 R HB3 2.040 -139 R HB2 2.040 -139 R C 178.810 -140 E N 123.250 -140 E H 8.430 -140 E CA 59.720 -140 E HA 4.140 -140 E CB 29.150 -140 E HB3 2.330 -140 E HB2 2.460 -140 E CG 36.370 -140 E HG3 2.330 -140 E HG2 2.590 -140 E C 180.470 -141 W N 119.840 -141 W H 9.630 -141 W CA 61.450 -141 W HA 4.440 -141 W CB 28.840 -141 W HB3 3.610 -141 W HB2 3.760 -141 W HD1 7.320 -141 W NE1 130.280 -141 W HE1 10.220 -141 W HZ2 7.710 -141 W HH2 7.430 -141 W HZ3 7.090 -141 W HE3 7.350 -141 W C 181.010 -142 T N 124.680 -142 T H 8.600 -142 T CA 68.450 -142 T HA 4.380 -142 T HG2 1.340 -142 T C 175.900 -143 Q N 119.470 -143 Q H 8.160 -143 Q CA 58.290 -143 Q HA 4.230 -143 Q CB 28.250 -143 Q HB3 2.140 -143 Q HB2 2.260 -143 Q CG 33.780 -143 Q HG3 2.490 -143 Q HG2 2.590 -143 Q C 177.590 -144 K N 115.720 -144 K H 7.970 -144 K CA 58.630 -144 K HA 3.930 -144 K CB 33.230 -144 K HB3 0.910 -144 K HB2 1.230 -144 K CG 24.780 -144 K HG3 0.660 -144 K HG2 1.070 -144 K CD 29.150 -144 K HD3 1.180 -144 K HD2 1.270 -144 K CE 41.710 -144 K HE3 2.720 -144 K HE2 2.720 -144 K C 178.570 -145 Y N 112.440 -145 Y H 8.070 -145 Y CA 57.790 -145 Y HA 5.080 -145 Y CB 40.350 -145 Y HB3 2.800 -145 Y HB2 3.610 -145 Y HD1 7.220 -145 Y HE1 6.010 -145 Y HE2 6.010 -145 Y HD2 7.220 -145 Y C 176.340 -146 A N 122.840 -146 A H 8.260 -146 A CA 51.230 -146 A HA 4.950 -146 A CB 21.410 -146 A HB 1.110 -146 A C 175.230 -147 M N 122.460 -147 M H 7.250 -147 M CA 56.810 -147 M HA 4.580 -147 M CB 35.330 -147 M HB3 1.970 -147 M HB2 2.270 -147 M CG 33.210 -147 M HG3 2.560 -147 M HG2 2.560 - -S2 -1 0.845118814554 M -2 0.852363570283 A -3 0.855719489114 L -4 0.868287303378 K -5 0.882736484399 R -6 0.907725034877 I -7 0.916832591789 H -8 0.907999104995 K -9 0.898806797703 E -10 0.892357052005 L -11 0.889838903331 N -12 0.876467064349 D -13 0.832477025841 L -14 0.792420323798 A -15 0.749068996161 R -16 0.735439950128 D -28 0.627630036122 D -47 0.802462459074 G -50 0.804198884536 F -77 0.928250435864 N -79 0.911516394492 N -113 0.889208862957 P - -pH -7.00 diff --git a/train_model/shifts/A050_bmr6193.tab b/train_model/shifts/A050_bmr6193.tab deleted file mode 100644 index c669084..0000000 --- a/train_model/shifts/A050_bmr6193.tab +++ /dev/null @@ -1,918 +0,0 @@ -DATA SEQUENCE SPEFLGEEDIPREPRRIVIHRGSTGLGFNIVGGEDGEGIFISFILAGGPADLSGELRKGDQILSVNGVDLRNASHEQAAIALKNAGQTVTIIAQYKPEEYSRFEANSR - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -298 S CA 58.870 -298 S HA 4.270 -298 S CB 59.160 -298 S HB2 3.810 -298 S HB3 3.690 -299 P CA 63.440 -299 P HA 4.270 -299 P C 176.450 -299 P CB 31.880 -299 P HB2 2.130 -299 P HB3 1.710 -299 P HG2 1.880 -299 P HD2 3.700 -299 P HD3 3.590 -300 E H 8.290 -300 E N 120.190 -300 E CA 56.740 -300 E HA 4.000 -300 E C 175.700 -300 E CB 30.120 -300 E HB2 1.690 -300 E HG2 2.010 -300 E HG3 1.940 -301 F H 8.000 -301 F N 120.190 -301 F CA 57.250 -301 F HA 4.530 -301 F C 174.940 -301 F CB 39.350 -301 F HB2 2.980 -301 F HB3 2.900 -302 L H 8.100 -302 L N 124.500 -302 L CA 54.880 -302 L HA 4.200 -302 L C 177.050 -302 L HB2 1.420 -302 L HD1 0.740 -302 L HD2 0.690 -302 L HG 1.380 -303 G H 7.850 -303 G N 108.890 -303 G CA 45.010 -303 G HA2 3.770 -303 G C 173.840 -304 E H 8.280 -304 E N 120.390 -304 E CA 56.770 -304 E HA 4.120 -304 E C 176.880 -304 E CB 30.230 -304 E HB2 1.970 -304 E HB3 1.790 -304 E HG2 2.150 -305 E H 8.630 -305 E N 120.440 -305 E CA 56.870 -305 E HA 4.090 -305 E C 175.920 -305 E CB 30.010 -305 E HB2 1.920 -305 E HB3 1.790 -305 E HG2 2.120 -306 D H 8.210 -306 D N 119.970 -306 D CA 54.050 -306 D HA 4.480 -306 D CB 40.890 -306 D HB2 2.560 -306 D HB3 2.460 -307 I H 7.590 -307 I CA 58.280 -307 I HA 4.160 -307 I CB 38.790 -307 I HB 1.440 -307 I HG2 0.350 -307 I HG13 0.710 -308 P CA 63.390 -308 P HA 4.360 -308 P C 177.550 -308 P CB 32.510 -308 P HB2 2.390 -308 P HB3 1.800 -308 P HG2 1.910 -308 P HD2 3.800 -308 P HD3 3.420 -309 R H 8.820 -309 R N 119.470 -309 R CA 55.130 -309 R HA 4.490 -309 R HB2 2.210 -309 R HB3 1.790 -309 R CG 27.440 -309 R HG2 1.750 -309 R CD 42.630 -309 R HD2 3.240 -309 R NE 83.930 -309 R HE 7.440 -310 E H 7.640 -310 E CA 55.230 -310 E HA 4.540 -310 E HB2 2.020 -310 E HB3 1.830 -310 E HG2 2.210 -311 P CA 63.350 -311 P HA 4.510 -311 P C 175.740 -311 P CB 31.380 -311 P HB2 1.740 -311 P HB3 1.540 -312 R H 9.280 -312 R N 122.170 -312 R CA 54.310 -312 R HA 4.610 -312 R C 175.770 -312 R CB 31.770 -312 R HB2 1.600 -312 R HB3 1.500 -312 R CG 25.370 -312 R HG2 1.380 -312 R CD 43.370 -312 R HD2 3.140 -312 R HD3 2.920 -312 R NE 81.820 -312 R HE 7.300 -313 R H 8.320 -313 R N 121.950 -313 R CA 55.330 -313 R HA 4.800 -313 R C 175.290 -313 R CB 31.500 -313 R HB2 1.580 -313 R HB3 1.380 -313 R CG 26.900 -313 R HG2 1.140 -313 R HG3 1.080 -313 R CD 43.420 -313 R HD2 2.930 -313 R NE 83.880 -313 R HE 7.040 -314 I H 9.460 -314 I N 130.530 -314 I CA 60.970 -314 I HA 4.160 -314 I C 173.200 -314 I CB 42.590 -314 I HB 1.380 -314 I HG2 0.610 -315 V H 8.580 -315 V N 127.230 -315 V CA 61.060 -315 V HA 4.780 -315 V C 175.630 -315 V CB 32.730 -315 V HB 1.670 -315 V HG1 0.720 -315 V HG2 0.400 -316 I H 8.910 -316 I N 125.530 -316 I CA 58.580 -316 I HA 4.340 -316 I C 173.410 -316 I CB 41.250 -316 I HB 1.540 -316 I HG2 0.710 -316 I HG13 0.990 -317 H H 8.510 -317 H N 124.450 -317 H CA 54.320 -317 H HA 5.120 -317 H C 174.520 -317 H CB 30.130 -317 H HB2 2.930 -317 H HB3 2.860 -318 R H 6.630 -318 R N 108.700 -318 R CA 57.630 -318 R HA 3.640 -318 R HB2 1.620 -318 R CD 42.910 -318 R NE 81.450 -318 R HE 6.630 -319 G H 7.700 -319 G CA 44.510 -319 G HA2 4.500 -319 G HA3 3.820 -320 S CA 60.750 -320 S HA 4.160 -320 S CB 62.840 -320 S HB2 3.840 -321 T H 7.940 -321 T N 109.910 -321 T CA 56.640 -321 T HA 4.420 -321 T C 175.680 -321 T HB 4.350 -321 T HG2 0.980 -322 G H 7.660 -322 G N 108.890 -322 G CA 44.880 -322 G HA2 4.340 -322 G HA3 3.620 -322 G C 173.970 -323 L H 8.800 -323 L N 120.560 -323 L CA 55.390 -323 L HA 4.000 -323 L C 176.720 -323 L HB2 1.270 -323 L HB3 1.120 -324 G H 8.360 -324 G N 102.400 -324 G CA 46.040 -324 G HA2 4.070 -324 G HA3 3.700 -324 G C 175.110 -325 F H 7.080 -325 F N 114.510 -325 F CA 56.040 -325 F HA 5.250 -325 F C 172.230 -325 F CB 41.120 -325 F HB2 3.280 -325 F HB3 2.770 -326 N H 8.650 -326 N N 118.370 -326 N CA 51.040 -326 N HA 5.200 -326 N C 174.390 -326 N CB 41.180 -326 N HB2 2.920 -326 N HB3 2.630 -326 N CG 176.010 -326 N ND2 110.570 -326 N HD21 7.250 -326 N HD22 6.710 -327 I H 8.300 -327 I N 111.180 -327 I CA 58.670 -327 I HA 5.740 -327 I C 175.670 -327 I CB 42.770 -327 I HB 1.640 -327 I HG2 0.720 -327 I HD1 0.330 -328 V H 9.100 -328 V N 115.640 -328 V CA 59.530 -328 V HA 4.560 -328 V C 173.370 -328 V HB 2.040 -328 V HG2 0.570 -329 G H 8.310 -329 G N 107.250 -329 G CA 44.050 -329 G HA2 4.900 -329 G HA3 4.030 -329 G C 175.050 -330 G H 8.220 -330 G N 107.010 -330 G CA 45.750 -330 G HA2 4.060 -330 G HA3 3.920 -330 G C 175.050 -331 E H 8.960 -331 E N 121.970 -331 E CA 56.600 -331 E HA 4.350 -331 E C 176.690 -331 E CB 30.180 -331 E HB2 1.980 -331 E HB3 1.880 -331 E HG2 2.220 -331 E HG3 2.160 -332 D H 9.140 -332 D N 121.070 -332 D CA 54.720 -332 D HA 4.380 -332 D C 176.220 -332 D HB2 2.710 -332 D HB3 2.460 -333 G H 8.320 -333 G N 106.840 -333 G CA 46.190 -333 G HA2 3.900 -333 G HA3 3.620 -333 G C 175.230 -334 E H 8.460 -334 E N 118.640 -334 E CA 57.240 -334 E HA 4.240 -334 E C 176.250 -334 E HB2 2.120 -334 E HG2 2.400 -335 G H 8.240 -335 G N 108.450 -335 G CA 44.180 -335 G HA2 4.100 -335 G HA3 3.490 -335 G C 171.210 -336 I H 8.280 -336 I N 118.890 -336 I CA 56.920 -336 I HA 4.610 -336 I C 174.590 -336 I CB 36.620 -336 I HB 1.910 -336 I HG2 0.550 -336 I HG12 0.550 -336 I HD1 0.350 -337 F H 8.890 -337 F N 123.370 -337 F CA 55.130 -337 F HA 5.440 -337 F C 175.460 -337 F CB 44.030 -337 F HB2 2.530 -337 F HB3 2.370 -338 I H 8.830 -338 I N 119.690 -338 I CA 61.220 -338 I HA 4.330 -338 I C 175.070 -338 I CB 36.520 -338 I HB 1.960 -338 I HG2 0.520 -338 I HG12 0.520 -338 I HD1 0.010 -339 S H 8.560 -339 S N 120.700 -339 S CA 57.260 -339 S HA 4.730 -339 S C 175.220 -339 S CB 65.610 -339 S HB2 3.980 -339 S HB3 3.560 -340 F H 7.100 -340 F N 121.080 -340 F CA 58.390 -340 F HA 4.460 -340 F C 172.670 -340 F CB 42.750 -340 F HB2 3.320 -340 F HB3 2.410 -341 I H 7.900 -341 I N 127.330 -341 I CA 58.980 -341 I HA 4.010 -341 I C 173.420 -341 I CB 38.530 -341 I HB 1.440 -341 I HG2 0.530 -341 I HG12 0.530 -341 I HD1 0.320 -342 L H 7.370 -342 L N 127.020 -342 L CA 54.950 -342 L HA 3.860 -342 L C 176.870 -342 L CB 42.540 -342 L HB2 1.500 -342 L HB3 1.290 -342 L HD1 0.930 -342 L HD2 0.810 -342 L HG 1.420 -343 A H 8.870 -343 A N 120.680 -343 A CA 53.590 -343 A HA 3.960 -343 A C 178.940 -343 A HB 1.250 -344 G H 10.470 -344 G N 113.790 -344 G CA 45.190 -344 G HA2 4.060 -344 G HA3 3.530 -345 G H 7.600 -345 G CA 45.160 -345 G HA2 4.390 -345 G HA3 3.660 -346 P CA 65.830 -346 P HA 4.100 -346 P C 178.920 -346 P CB 32.160 -346 P HB2 2.520 -346 P HB3 1.970 -346 P HG2 1.910 -347 A H 7.400 -347 A N 117.700 -347 A CA 54.320 -347 A HA 4.080 -347 A C 179.270 -347 A CB 18.890 -347 A HB 1.390 -348 D H 8.740 -348 D N 123.370 -348 D CA 56.560 -348 D HA 4.160 -348 D C 177.440 -348 D CB 42.610 -348 D HB2 2.690 -349 L H 8.170 -349 L N 117.090 -349 L CA 57.030 -349 L HA 3.880 -349 L C 179.090 -349 L CB 41.270 -349 L HB2 1.580 -349 L HB3 1.380 -350 S H 7.630 -350 S N 112.310 -350 S CA 59.880 -350 S HA 4.240 -350 S C 176.030 -350 S HB2 4.010 -350 S HB3 3.820 -351 G H 7.440 -351 G N 107.370 -351 G CA 46.460 -351 G HA2 3.870 -351 G C 174.610 -352 E H 7.670 -352 E N 117.670 -352 E CA 57.540 -352 E HA 4.140 -352 E C 175.900 -352 E CB 32.720 -352 E HB2 2.000 -352 E HB3 1.520 -352 E HG2 2.150 -353 L H 7.840 -353 L N 119.390 -353 L CA 53.950 -353 L HA 4.050 -353 L C 175.120 -353 L CB 44.850 -353 L HB2 1.090 -353 L HB3 0.920 -353 L HD1 0.330 -353 L HD2 0.240 -353 L HG 0.930 -354 R H 9.200 -354 R N 121.050 -354 R CA 53.500 -354 R HA 4.230 -354 R C 174.760 -354 R CB 33.680 -354 R HB2 1.430 -354 R HB3 1.270 -354 R CG 25.680 -354 R HG2 1.160 -354 R HG3 0.970 -354 R CD 42.800 -354 R HD2 2.540 -354 R HD3 2.410 -354 R NE 83.980 -354 R HE 6.830 -355 K H 8.100 -355 K N 120.060 -355 K CA 57.260 -355 K HA 3.570 -355 K C 177.040 -355 K HB2 1.330 -355 K HG2 1.170 -355 K HD2 1.360 -355 K HE2 2.900 -356 G H 8.350 -356 G N 114.290 -356 G CA 44.900 -356 G HA2 3.860 -356 G HA3 2.700 -356 G C 172.780 -357 D H 7.750 -357 D N 118.580 -357 D CA 55.500 -357 D HA 5.010 -357 D C 175.870 -357 D CB 42.050 -357 D HB2 2.700 -357 D HB3 1.730 -358 Q H 9.280 -358 Q N 123.090 -358 Q CA 53.520 -358 Q HA 4.380 -358 Q C 176.710 -358 Q CB 29.260 -358 Q HB2 1.680 -358 Q HB3 1.400 -358 Q CG 33.250 -358 Q HG2 1.480 -358 Q CD 178.390 -358 Q NE2 108.070 -358 Q HE21 7.330 -358 Q HE22 6.720 -359 I H 8.420 -359 I N 124.790 -359 I CA 61.000 -359 I HA 3.750 -359 I C 174.200 -359 I CB 37.450 -359 I HB 1.390 -359 I HG2 0.510 -360 L H 9.160 -360 L N 127.890 -360 L CA 56.110 -360 L HA 4.030 -360 L C 177.500 -360 L CB 41.080 -360 L HB2 1.450 -360 L HB3 1.180 -360 L HD1 0.680 -360 L HD2 0.490 -360 L HG 1.400 -361 S H 7.500 -361 S N 108.500 -361 S CA 56.960 -361 S HA 5.030 -361 S C 172.740 -361 S CB 65.140 -361 S HB2 3.640 -361 S HB3 3.190 -362 V H 7.900 -362 V N 118.090 -362 V CA 60.160 -362 V HA 4.500 -362 V C 174.190 -362 V CB 34.780 -362 V HB 1.540 -362 V HG1 0.630 -363 N H 9.770 -363 N N 128.730 -363 N CA 53.940 -363 N HA 4.290 -363 N C 174.650 -363 N HB2 3.100 -363 N HB3 2.830 -363 N CG 176.550 -363 N ND2 110.870 -363 N HD21 7.680 -363 N HD22 6.730 -364 G H 8.410 -364 G N 102.230 -364 G CA 45.120 -364 G HA2 4.010 -364 G HA3 3.390 -364 G C 173.620 -365 V H 8.130 -365 V N 123.910 -365 V CA 62.520 -365 V HA 3.760 -365 V C 174.880 -365 V CB 31.560 -365 V HB 2.090 -365 V HG1 0.830 -365 V HG2 0.680 -366 D H 8.450 -366 D N 127.110 -366 D CA 54.960 -366 D HA 4.210 -366 D C 176.550 -366 D CB 41.370 -366 D HB2 2.690 -366 D HB3 2.640 -367 L H 8.780 -367 L N 127.260 -367 L CA 53.180 -367 L HA 4.510 -367 L C 178.790 -367 L CB 42.820 -367 L HB2 1.560 -367 L HB3 1.070 -367 L HD1 0.550 -367 L HD2 0.470 -367 L HG 1.090 -368 R H 8.640 -368 R N 124.410 -368 R CA 60.910 -368 R HA 3.770 -368 R C 175.260 -368 R CB 29.800 -368 R HB2 1.790 -368 R HB3 1.660 -368 R CG 28.720 -368 R HG2 1.440 -368 R CD 43.300 -368 R HD2 3.120 -368 R NE 84.030 -368 R HE 7.760 -369 N H 8.390 -369 N N 113.570 -369 N CA 51.660 -369 N HA 4.850 -369 N C 174.330 -369 N CB 39.220 -369 N HB2 2.820 -369 N HB3 2.310 -369 N CG 177.570 -369 N ND2 111.640 -369 N HD21 7.490 -369 N HD22 6.700 -370 A H 6.680 -370 A N 121.770 -370 A CA 51.860 -370 A HA 4.250 -370 A C 176.770 -370 A CB 20.810 -370 A HB 1.270 -371 S H 8.140 -371 S N 113.790 -371 S CA 56.340 -371 S HA 4.900 -371 S C 175.050 -371 S CB 65.460 -371 S HB2 4.350 -371 S HB3 3.930 -372 H H 8.900 -372 H N 120.940 -372 H CA 61.210 -372 H HA 3.710 -372 H C 176.810 -372 H CB 29.470 -372 H HB2 3.320 -372 H HB3 3.030 -373 E H 8.580 -373 E N 117.040 -373 E CA 59.510 -373 E HA 3.930 -373 E C 178.580 -373 E CB 29.450 -373 E HB2 1.970 -373 E HB3 1.800 -373 E HG2 2.160 -374 Q H 7.610 -374 Q N 117.060 -374 Q CA 58.510 -374 Q HA 3.770 -374 Q C 179.410 -374 Q CB 28.490 -374 Q HB2 2.060 -374 Q HB3 1.780 -374 Q CG 34.020 -374 Q HG2 2.340 -374 Q HG3 2.230 -374 Q CD 179.860 -374 Q NE2 110.890 -374 Q HE21 7.390 -374 Q HE22 6.770 -375 A H 8.260 -375 A N 121.970 -375 A CA 54.680 -375 A HA 3.820 -375 A C 177.650 -375 A CB 19.210 -375 A HB 1.180 -376 A H 8.510 -376 A N 119.860 -376 A CA 55.250 -376 A HA 3.790 -376 A C 181.370 -376 A CB 17.540 -376 A HB 1.290 -377 I H 8.040 -377 I N 119.640 -377 I CA 64.550 -377 I HA 3.520 -377 I C 177.160 -377 I CB 37.920 -377 I HB 1.700 -377 I HG2 0.760 -378 A H 7.770 -378 A N 122.320 -378 A CA 54.860 -378 A HA 3.950 -378 A C 180.850 -378 A CB 17.520 -378 A HB 1.290 -379 L H 8.120 -379 L N 115.750 -379 L CA 57.930 -379 L HA 3.720 -379 L C 178.450 -379 L CB 41.270 -379 L HB2 1.760 -379 L HB3 1.190 -379 L HG 1.580 -380 K H 7.870 -380 K N 120.860 -380 K CA 59.170 -380 K HA 3.920 -380 K C 178.220 -380 K CB 32.250 -380 K HB2 1.780 -380 K HG2 1.310 -381 N H 7.890 -381 N N 114.950 -381 N CA 53.240 -381 N HA 4.580 -381 N C 175.450 -381 N CB 38.260 -381 N HB2 2.900 -381 N HB3 2.610 -381 N CG 176.510 -381 N ND2 111.670 -381 N HD21 7.390 -381 N HD22 6.850 -382 A H 6.870 -382 A N 120.150 -382 A CA 53.310 -382 A HA 4.060 -382 A C 175.850 -382 A HB 1.340 -383 G H 7.890 -383 G N 103.770 -383 G CA 44.240 -383 G HA2 4.090 -383 G HA3 3.620 -383 G C 174.760 -384 Q H 8.550 -384 Q N 118.330 -384 Q CA 58.070 -384 Q HA 3.990 -384 Q C 175.710 -384 Q CB 29.410 -384 Q HB2 2.080 -384 Q HB3 2.000 -384 Q CG 33.940 -384 Q CD 180.170 -384 Q NE2 111.700 -384 Q HE21 7.440 -384 Q HE22 6.850 -385 T H 7.750 -385 T N 114.700 -385 T CA 62.120 -385 T HA 4.480 -385 T C 173.180 -385 T CB 69.430 -385 T HB 3.760 -385 T HG2 0.780 -386 V H 9.000 -386 V N 128.360 -386 V CA 61.450 -386 V HA 4.280 -386 V C 173.700 -386 V CB 33.430 -386 V HB 1.850 -386 V HG1 0.640 -387 T H 9.040 -387 T N 123.250 -387 T CA 62.150 -387 T HA 4.680 -387 T C 174.340 -387 T CB 68.280 -387 T HB 3.920 -387 T HG2 0.830 -388 I H 9.800 -388 I N 132.430 -388 I CA 59.400 -388 I HA 4.570 -388 I C 174.360 -388 I CB 41.740 -388 I HB 1.580 -388 I HG2 0.640 -389 I H 7.750 -389 I N 125.050 -389 I CA 59.010 -389 I HA 5.050 -389 I C 174.800 -389 I CB 35.550 -389 I HB 1.830 -389 I HG2 0.630 -389 I HD1 0.550 -390 A H 8.850 -390 A N 130.030 -390 A CA 49.160 -390 A HA 5.380 -390 A C 174.940 -390 A CB 22.910 -390 A HB 0.820 -391 Q H 8.750 -391 Q N 118.860 -391 Q CA 54.560 -391 Q HA 4.310 -391 Q C 173.420 -391 Q CB 32.610 -391 Q HB2 1.690 -391 Q HB3 1.440 -391 Q HG2 2.010 -391 Q CD 178.460 -391 Q NE2 109.420 -391 Q HE21 7.570 -391 Q HE22 6.790 -392 Y H 9.040 -392 Y N 130.570 -392 Y CA 59.540 -392 Y HA 4.950 -392 Y HB2 2.910 -392 Y HB3 2.740 -393 K H 7.740 -393 K CA 54.190 -393 K HA 4.740 -393 K HB2 1.860 -393 K HE2 2.210 -394 P CA 64.970 -394 P HA 3.920 -394 P C 179.060 -394 P CB 30.970 -394 P HB2 1.780 -394 P HB3 1.690 -395 E H 8.600 -395 E N 119.440 -395 E CA 60.080 -395 E HA 3.920 -395 E C 179.090 -395 E CB 27.610 -395 E HB2 1.930 -395 E HB3 1.800 -395 E HG3 2.100 -396 E H 8.320 -396 E N 121.820 -396 E CA 59.480 -396 E HA 3.860 -396 E C 178.300 -396 E CB 29.040 -396 E HB2 2.110 -396 E HB3 2.000 -396 E HG2 2.430 -396 E HG3 2.250 -397 Y H 8.240 -397 Y N 119.000 -397 Y CA 60.090 -397 Y HA 3.170 -397 Y C 176.110 -397 Y CB 38.550 -397 Y HB2 2.800 -397 Y HB3 2.620 -398 S H 7.570 -398 S N 112.140 -398 S CA 61.360 -398 S HA 3.790 -398 S C 175.750 -398 S CB 62.760 -399 R H 7.010 -399 R N 120.270 -399 R CA 58.290 -399 R HA 3.800 -399 R C 175.120 -399 R CB 29.400 -399 R HB2 1.410 -399 R CG 26.720 -399 R HG2 1.160 -399 R HG3 0.980 -399 R CD 43.250 -399 R HD2 2.830 -399 R NE 83.920 -399 R HE 7.030 -400 F H 7.620 -400 F N 117.940 -400 F CA 59.570 -400 F HA 4.080 -400 F C 176.940 -400 F CB 38.110 -400 F HB2 2.870 -400 F HB3 2.340 -401 E H 7.430 -401 E N 119.220 -401 E CA 57.200 -401 E HA 3.900 -401 E C 176.530 -401 E CB 29.870 -401 E HB2 1.790 -401 E HB3 1.630 -401 E HG2 1.930 -402 A H 7.720 -402 A N 122.210 -402 A CA 53.160 -402 A HA 4.040 -402 A C 177.710 -402 A CB 18.620 -402 A HB 1.230 -403 N H 7.930 -403 N N 116.040 -403 N CA 53.240 -403 N HA 4.560 -403 N C 174.900 -403 N CB 38.760 -403 N HB2 2.710 -403 N HB3 2.590 -403 N CG 176.960 -403 N ND2 112.440 -403 N HD21 7.490 -403 N HD22 6.760 -404 S H 7.830 -404 S N 115.290 -404 S CA 58.240 -404 S HA 4.280 -404 S C 173.220 -404 S CB 63.760 -404 S HB2 3.690 -405 R H 7.630 -405 R HA 4.030 -405 R HB2 1.720 -405 R HB3 1.580 -405 R CG 27.030 -405 R HG2 1.450 -405 R CD 43.430 -405 R HD2 3.020 -405 R NE 84.520 -405 R HE 7.060 - -S2 - -pH -5.00 diff --git a/train_model/shifts/A051_bmr6132.tab b/train_model/shifts/A051_bmr6132.tab deleted file mode 100644 index b4ccddb..0000000 --- a/train_model/shifts/A051_bmr6132.tab +++ /dev/null @@ -1,1475 +0,0 @@ -DATA SEQUENCE PIAVGDVLPDGKLAYFDEQDQLQEVSVHSLVAGKKVILFGVPGAPTCSLKHVPGFIEKAGELKSKGVTEILCISVNDPFVMKAWAKSYPENHVKFLADGSATYTHALGLELDLQGKGLGTRSRRFALLVDDLKVKAANIEGGGEFTVSSAEDILKDL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -3 P HB2 2.02 -3 P HB3 2.02 -3 P HG2 1.75 -3 P HG3 1.75 -3 P C 177.2 -3 P CA 62.4 -3 P CB 31.4 -3 P CG 26.8 -3 P CD 50.0 -4 I H 7.44 -4 I HA 3.91 -4 I HB 1.78 -4 I HG12 1.08 -4 I HG13 1.60 -4 I HG2 0.64 -4 I HD1 0.90 -4 I C 170.6 -4 I CA 60.2 -4 I CB 38.5 -4 I CG1 29.3 -4 I CG2 17.2 -4 I CD1 15.1 -4 I N 124.3 -5 A H 8.13 -5 A HA 4.59 -5 A HB 1.28 -5 A C 177.1 -5 A CA 49.2 -5 A CB 22.8 -5 A N 126.6 -6 V H 7.91 -6 V HA 4.50 -6 V HB 1.88 -6 V HG1 0.93 -6 V HG2 0.93 -6 V C 177.5 -6 V CA 65.0 -6 V CB 30.7 -6 V CG1 22.9 -6 V CG2 20.7 -6 V N 117.7 -7 G H 8.88 -7 G HA2 3.54 -7 G HA3 4.52 -7 G C 174.3 -7 G CA 44.3 -7 G N 116.3 -8 D H 7.88 -8 D HA 4.66 -8 D HB2 2.96 -8 D HB3 2.59 -8 D C 175.2 -8 D CA 54.2 -8 D CB 41.1 -8 D N 121.2 -9 V H 7.99 -9 V HA 4.55 -9 V HB 1.85 -9 V HG1 0.91 -9 V HG2 0.91 -9 V C 176.5 -9 V CA 60.5 -9 V CB 32.0 -9 V CG1 20.8 -9 V CG2 20.8 -9 V N 118.3 -10 L H 8.78 -10 L HB2 1.68 -10 L HB3 1.68 -10 L HG 1.25 -10 L HD1 0.79 -10 L HD2 0.79 -10 L C 175.3 -10 L CA 52.8 -10 L CB 42.7 -10 L N 128.7 -11 P HB2 1.94 -11 P HB3 2.40 -11 P HG2 1.66 -11 P HG3 1.79 -11 P C 176.0 -11 P CA 62.4 -11 P CB 31.3 -11 P CG 26.3 -11 P CD 50.7 -12 D H 8.37 -12 D HA 4.56 -12 D HB2 2.26 -12 D HB3 1.08 -12 D C 176.0 -12 D CA 52.0 -12 D CB 40.3 -12 D N 120.6 -13 G H 8.37 -13 G HA2 3.91 -13 G HA3 3.99 -13 G C 171.5 -13 G CA 44.8 -13 G N 107.0 -14 K H 8.40 -14 K HA 5.21 -14 K HB2 1.63 -14 K HB3 1.63 -14 K HG2 1.16 -14 K HG3 1.33 -14 K HD2 1.51 -14 K HD3 1.51 -14 K HE2 2.87 -14 K HE3 2.87 -14 K C 175.4 -14 K CA 54.5 -14 K CB 34.1 -14 K CG 24.0 -14 K CD 28.5 -14 K CE 41.7 -14 K N 120.6 -15 L H 8.48 -15 L HA 4.92 -15 L HB2 1.56 -15 L HB3 1.40 -15 L HG 1.23 -15 L HD1 0.42 -15 L HD2 0.79 -15 L C 174.8 -15 L CA 52.9 -15 L CB 46.0 -15 L CG 26.4 -15 L CD1 23.2 -15 L CD2 23.2 -15 L N 123.2 -16 A H 7.84 -16 A HA 5.86 -16 A HB 1.37 -16 A C 177.0 -16 A CA 50.4 -16 A CB 23.2 -16 A N 120.1 -17 Y H 8.59 -17 Y HA 5.01 -17 Y HB2 3.03 -17 Y HB3 3.41 -17 Y HD1 6.77 -17 Y HD2 6.77 -17 Y HE1 6.58 -17 Y HE2 6.58 -17 Y C 172.5 -17 Y CA 56.4 -17 Y CB 40.2 -17 Y N 116.4 -18 F H 8.84 -18 F HB2 2.76 -18 F HB3 2.96 -18 F HD1 6.80 -18 F HD2 6.80 -18 F HE1 6.58 -18 F HE2 6.58 -18 F HZ 6.94 -18 F C 176.5 -18 F CA 57.9 -18 F CB 41.0 -18 F N 119.5 -19 D H 8.40 -19 D HB2 2.56 -19 D HB3 3.50 -19 D C 178.0 -19 D CA 52.3 -19 D CB 41.4 -19 D N 124.0 -20 E H 8.84 -20 E HA 4.24 -20 E HB2 2.14 -20 E HB3 2.14 -20 E HG2 2.43 -20 E HG3 2.43 -20 E C 177.6 -20 E CA 58.6 -20 E CB 28.4 -20 E CG 36.4 -20 E N 116.9 -21 Q H 8.21 -21 Q HA 4.50 -21 Q HB2 2.10 -21 Q HB3 2.10 -21 Q HG2 2.33 -21 Q HG3 2.33 -21 Q HE21 6.61 -21 Q HE22 7.36 -21 Q C 175.1 -21 Q CA 55.0 -21 Q CB 28.0 -21 Q CG 34.4 -21 Q N 119.1 -21 Q NE2 111.7 -22 D H 8.33 -22 D HB2 2.64 -22 D HB3 3.03 -22 D C 174.5 -22 D CA 56.0 -22 D CB 39.3 -22 D N 117.2 -23 Q H 8.36 -23 Q HB2 1.93 -23 Q HB3 2.06 -23 Q HG2 2.18 -23 Q HG3 2.32 -23 Q HE21 6.67 -23 Q HE22 7.50 -23 Q C 175.8 -23 Q CA 53.9 -23 Q CB 28.9 -23 Q CG 33.7 -23 Q N 117.1 -23 Q NE2 113.1 -24 L H 8.32 -24 L HB2 1.51 -24 L HB3 1.51 -24 L HG 0.81 -24 L HD1 -0.09 -24 L HD2 0.54 -24 L C 175.6 -24 L CA 54.9 -24 L CB 40.1 -24 L CG 24.6 -24 L CD1 21.6 -24 L CD2 21.6 -24 L N 126.9 -25 Q H 8.68 -25 Q HA 4.48 -25 Q HB2 1.66 -25 Q HB3 1.66 -25 Q HG2 2.08 -25 Q HG3 2.08 -25 Q HE21 6.47 -25 Q HE22 7.05 -25 Q C 174.6 -25 Q CA 53.0 -25 Q CB 29.0 -25 Q CG 31.3 -25 Q NE2 111.4 -25 Q N 127.5 -26 E H 8.09 -26 E HA 5.03 -26 E HB2 1.82 -26 E HB3 1.82 -26 E HG2 2.06 -26 E HG3 1.91 -26 E C 176.0 -26 E CA 54.8 -26 E CB 31.3 -26 E CG 37.0 -26 E N 121.0 -27 V H 8.82 -27 V HA 4.74 -27 V HB 2.05 -27 V HG1 0.88 -27 V HG2 0.88 -27 V C 174.0 -27 V CA 58.6 -27 V CB 35.0 -27 V CG1 19.4 -27 V CG2 20.5 -27 V N 120.2 -28 S H 8.24 -28 S HA 5.42 -28 S HB2 4.41 -28 S HB3 3.86 -28 S C 176.7 -28 S CA 55.5 -28 S CB 63.7 -28 S N 118.6 -29 V H 8.52 -29 V HB 1.90 -29 V HG1 0.85 -29 V HG2 0.16 -29 V C 178.6 -29 V CA 67.2 -29 V CB 31.6 -29 V CG1 20.7 -29 V CG2 20.7 -29 V N 128.3 -30 H H 8.88 -30 H HB2 2.96 -30 H HB3 2.96 -30 H HD2 6.31 -30 H HE1 6.87 -30 H C 178.1 -30 H CA 59.3 -30 H CB 30.5 -30 H N 117.7 -31 S H 7.70 -31 S HB2 4.02 -31 S HB3 4.02 -31 S C 176.2 -31 S CA 61.4 -31 S CB 63.0 -31 S N 114.3 -32 L H 7.48 -32 L HA 4.27 -32 L HB2 1.80 -32 L HB3 1.57 -32 L HG 1.47 -32 L HD1 0.67 -32 L HD2 0.67 -32 L C 178.7 -32 L CA 56.6 -32 L CB 43.2 -32 L CG 23.8 -32 L N 120.6 -33 V H 7.58 -33 V HA 4.46 -33 V HB 2.43 -33 V HG1 0.69 -33 V HG2 0.69 -33 V C 176.8 -33 V CA 60.3 -33 V CB 31.5 -33 V CG1 18.2 -33 V CG2 21.0 -33 V N 105.8 -34 A H 8.20 -34 A HB 1.38 -34 A C 178.7 -34 A CA 54.3 -34 A CB 17.3 -34 A N 127.3 -35 G H 8.95 -35 G HA2 3.58 -35 G HA3 4.00 -35 G C 173.7 -35 G CA 45.4 -35 G N 109.1 -36 K H 7.27 -36 K HA 4.75 -36 K HB2 1.68 -36 K HB3 1.68 -36 K HG2 1.43 -36 K HG3 1.24 -36 K HD2 1.54 -36 K HD3 1.54 -36 K HE2 2.92 -36 K HE3 2.92 -36 K C 175.0 -36 K CA 54.7 -36 K CB 36.9 -36 K CG 24.2 -36 K CD 29.7 -36 K CE 42.3 -36 K N 116.8 -37 K H 8.53 -37 K HA 5.32 -37 K HB2 2.06 -37 K HB3 2.06 -37 K HG2 1.31 -37 K HG3 1.15 -37 K HD2 1.59 -37 K HD3 1.75 -37 K HE2 2.86 -37 K HE3 2.86 -37 K C 175.5 -37 K CA 55.7 -37 K CB 31.7 -37 K CG 25.1 -37 K CD 29.0 -37 K CE 41.2 -37 K N 125.0 -38 V H 9.19 -38 V HG1 0.75 -38 V HG2 0.75 -38 V C 174.1 -38 V CA 58.7 -38 V CB 35.3 -38 V CG1 21.8 -38 V CG2 18.5 -38 V N 119.1 -39 I H 8.12 -39 I HA 5.27 -39 I HB 1.65 -39 I HG12 1.38 -39 I HG13 1.38 -39 I HG2 0.88 -39 I HD1 1.01 -39 I C 174.6 -39 I CA 58.3 -39 I CB 40.2 -39 I CG1 27.7 -39 I CG2 16.6 -39 I CD1 15.4 -39 I N 120.4 -40 L H 8.27 -40 L HA 5.28 -40 L HB2 1.71 -40 L HB3 1.71 -40 L HG 1.28 -40 L HD1 0.77 -40 L HD2 0.92 -40 L C 174.1 -40 L CA 53.3 -40 L CB 44.8 -40 L CG 25.8 -40 L CD1 25.2 -40 L CD2 25.2 -40 L N 128.7 -41 F H 9.46 -41 F HB2 3.46 -41 F HB3 3.46 -41 F HD1 6.00 -41 F HD2 6.00 -41 F HE1 6.32 -41 F HE2 6.32 -41 F C 170.5 -41 F CA 54.9 -41 F CB 41.2 -41 F N 125.2 -42 G H 7.03 -42 G C 172.5 -42 G CA 43.3 -42 G N 109.0 -43 V H 7.52 -43 V HA 5.05 -43 V HB 2.87 -43 V HG1 1.14 -43 V HG2 0.87 -43 V C 175.4 -43 V CA 56.1 -43 V CB 32.3 -43 V N 109.7 -44 P C 179.9 -44 P CA 63.6 -45 G H 8.26 -45 G C 170.6 -45 G CA 47.8 -45 G N 106.3 -46 A H 7.66 -46 A HA 3.92 -46 A C 178.1 -46 A CA 51.1 -46 A CB 18.3 -46 A N 128.1 -49 P C 174.6 -49 P CA 62.2 -49 P CB 34.9 -50 T H 7.18 -50 T HA 3.93 -50 T HB 4.20 -50 T HG2 1.31 -50 T C 175.2 -50 T CA 61.4 -50 T CB 66.4 -50 T N 112.8 -51 C C 178.0 -51 C CA 64.0 -51 C CB 45.3 -52 S H 8.11 -52 S C 176.9 -52 S CA 60.3 -52 S CB 64.4 -52 S N 107.7 -53 L H 8.62 -53 L HG 1.55 -53 L HD1 0.89 -53 L HD2 0.89 -53 L C 178.0 -53 L CA 55.4 -53 L CB 42.0 -53 L N 117.6 -54 K H 7.28 -54 K C 177.3 -54 K CA 56.4 -54 K CB 34.0 -54 K N 114.6 -55 H H 7.91 -55 H C 177.7 -55 H CA 57.7 -55 H CB 34.5 -55 H N 120.7 -56 V H 8.46 -56 V C 176.0 -56 V CA 68.2 -56 V CB 28.7 -56 V N 118.0 -57 P HB2 2.03 -57 P HB3 2.03 -57 P HG2 1.95 -57 P HG3 1.95 -57 P C 178.1 -57 P CA 65.7 -57 P CB 30.3 -57 P CG 29.5 -58 G H 7.01 -58 G HA2 3.97 -58 G HA3 4.04 -58 G C 175.6 -58 G CA 47.1 -58 G N 102.9 -59 F H 6.99 -59 F HA 3.65 -59 F HB2 2.47 -59 F HB3 2.47 -59 F HD1 6.38 -59 F HD2 6.38 -59 F HE1 6.85 -59 F HE2 6.85 -59 F HZ 6.65 -59 F C 176.8 -59 F CA 62.9 -59 F CB 39.6 -59 F N 118.7 -60 I H 7.48 -60 I HA 3.53 -60 I HG12 0.95 -60 I HG13 0.95 -60 I HG2 0.78 -60 I HD1 0.37 -60 I C 179.1 -60 I CA 65.6 -60 I CB 37.4 -60 I CG1 28.2 -60 I CG2 16.6 -60 I CD1 16.6 -60 I N 116.8 -61 E H 8.36 -61 E HA 4.09 -61 E HB2 2.09 -61 E HB3 2.15 -61 E HG2 2.30 -61 E HG3 2.30 -61 E C 179.1 -61 E CA 58.7 -61 E CB 29.2 -61 E CG 35.9 -61 E N 118.7 -62 K H 7.37 -62 K HA 4.49 -62 K HB2 1.75 -62 K HB3 1.75 -62 K HG2 1.05 -62 K HG3 1.05 -62 K HD2 1.36 -62 K HD3 1.49 -62 K HE2 2.78 -62 K HE3 2.78 -62 K C 176.4 -62 K CA 53.9 -62 K CB 31.1 -62 K CG 24.3 -62 K CD 27.4 -62 K CE 42.2 -62 K N 113.4 -63 A H 7.24 -63 A HA 3.75 -63 A HB 1.41 -63 A C 178.9 -63 A CA 56.2 -63 A CB 18.6 -63 A N 123.5 -64 G H 8.44 -64 G HA2 3.51 -64 G HA3 3.88 -64 G C 176.9 -64 G CA 46.6 -64 G N 104.3 -65 E H 7.80 -65 E HA 4.01 -65 E HB2 1.98 -65 E HB3 1.98 -65 E HG2 2.14 -65 E HG3 2.24 -65 E C 179.9 -65 E CA 58.9 -65 E CB 29.1 -65 E CG 36.3 -65 E N 124.8 -66 L H 8.28 -66 L HA 4.06 -66 L HB2 2.04 -66 L HB3 2.02 -66 L HG 1.64 -66 L HD1 0.77 -66 L HD2 0.98 -66 L C 179.4 -66 L CA 58.1 -66 L CB 40.3 -66 L CG 25.3 -66 L CD1 23.5 -66 L CD2 23.5 -66 L N 119.9 -67 K H 8.40 -67 K HG2 1.39 -67 K HG3 1.39 -67 K HD2 1.78 -67 K HD3 1.78 -67 K HE2 2.69 -67 K HE3 2.69 -67 K C 181.4 -67 K CA 58.6 -67 K CB 30.7 -67 K CG 24.8 -67 K CD 28.3 -67 K N 119.2 -68 S H 7.90 -68 S HA 4.32 -68 S HB2 4.05 -68 S HB3 4.05 -68 S C 175.3 -68 S CA 61.0 -68 S CB 62.9 -68 S N 117.4 -69 K H 7.15 -69 K HA 4.46 -69 K HB2 1.79 -69 K HB3 1.79 -69 K HG2 1.45 -69 K HG3 1.45 -69 K HD2 1.62 -69 K HD3 1.62 -69 K HE2 2.92 -69 K HE3 2.92 -69 K C 176.2 -69 K CA 55.0 -69 K CB 32.0 -69 K CG 24.4 -69 K CD 28.2 -69 K CE 42.1 -69 K N 119.8 -70 G H 7.54 -70 G HA2 3.69 -70 G HA3 4.33 -70 G C 174.1 -70 G CA 45.0 -70 G N 105.3 -71 V H 7.33 -71 V HA 3.90 -71 V HB 1.62 -71 V HG1 0.70 -71 V HG2 0.84 -71 V C 176.3 -71 V CA 62.4 -71 V CB 30.8 -71 V CG1 22.0 -71 V CG2 22.0 -71 V N 120.6 -72 T H 8.69 -72 T HA 4.43 -72 T HB 4.25 -72 T HG2 1.32 -72 T C 174.9 -72 T CA 62.8 -72 T CB 69.9 -72 T CG2 22.2 -72 T N 117.5 -73 E H 6.87 -73 E HA 4.90 -73 E HB2 2.07 -73 E HB3 2.07 -73 E C 174.5 -73 E CA 54.3 -73 E CB 32.3 -73 E CG 34.4 -73 E N 116.2 -74 I H 8.81 -74 I HA 4.50 -74 I HB 1.71 -74 I HG12 1.21 -74 I HG13 1.21 -74 I HG2 0.81 -74 I HD1 0.69 -74 I C 172.8 -74 I CA 61.0 -74 I CB 38.9 -74 I CG1 27.3 -74 I CD1 14.7 -74 I N 122.9 -75 L H 8.64 -75 L HB2 1.82 -75 L HB3 1.82 -75 L HG 0.93 -75 L HD1 0.53 -75 L HD2 0.65 -75 L C 172.5 -75 L CA 52.8 -75 L CB 42.7 -75 L CG 24.4 -75 L N 126.2 -76 C H 8.31 -76 C HA 3.66 -76 C HB2 1.55 -76 C HB3 1.17 -76 C C 173.1 -76 C CA 55.6 -76 C CB 27.9 -76 C N 123.7 -77 I H 8.53 -77 I HA 5.20 -77 I HB 1.98 -77 I HG12 1.51 -77 I HG13 1.51 -77 I HD1 0.83 -77 I C 173.6 -77 I CA 58.6 -77 I CB 41.01 -77 I CG1 27.0 -77 I CG2 17.2 -77 I CD1 14.5 -77 I N 126.0 -78 S H 7.16 -78 S HB2 3.57 -78 S HB3 3.96 -78 S C 174.9 -78 S CA 56.2 -78 S CB 65.4 -78 S N 112.6 -79 V H 9.37 -79 V HB 2.27 -79 V HG1 1.13 -79 V HG2 1.13 -79 V C 174.0 -79 V CA 60.4 -79 V CB 28.5 -79 V CG1 20.9 -79 V CG2 20.9 -79 V N 130.9 -80 N H 7.86 -80 N HB2 2.37 -80 N HB3 2.37 -80 N C 172.4 -80 N CA 53.2 -80 N CB 45.7 -80 N N 121.4 -81 D H 7.94 -81 D C 174.3 -81 D CA 53.0 -81 D CB 42.5 -81 D N 114.1 -82 P HG2 1.82 -82 P HG3 1.62 -82 P C 178.7 -82 P CA 64.8 -82 P CB 30.8 -82 P CG 27.1 -83 F H 8.90 -83 F HB2 3.08 -83 F HB3 3.42 -83 F HD1 7.39 -83 F HD2 7.39 -83 F HE1 7.56 -83 F HE2 7.56 -83 F C 179.4 -83 F CA 61.3 -83 F CB 36.3 -83 F N 122.0 -84 V H 8.59 -84 V HB 1.35 -84 V HG1 0.89 -84 V HG2 0.89 -84 V C 178.0 -84 V CA 66.2 -84 V CB 31.7 -84 V CG1 22.1 -84 V CG2 25.7 -84 V N 123.7 -85 M H 7.98 -85 M HA 4.55 -85 M HB2 2.34 -85 M HB3 2.34 -85 M C 178.0 -85 M CA 56.9 -85 M CB 31.0 -85 M CG 32.7 -85 M N 115.1 -86 K H 7.66 -86 K HA 4.12 -86 K HB2 2.17 -86 K HB3 1.99 -86 K HG2 1.20 -86 K HG3 1.20 -86 K HD2 1.43 -86 K HD3 1.35 -86 K HE2 2.73 -86 K HE3 2.73 -86 K C 177.9 -86 K CA 58.8 -86 K CB 31.4 -86 K CG 24.0 -86 K CD 28.8 -86 K CE 41.8 -86 K N 120.1 -87 A H 7.18 -87 A HA 3.86 -87 A HB 0.79 -87 A C 180.3 -87 A CA 54.4 -87 A CB 16.5 -87 A N 120.9 -88 W H 8.57 -88 W HB2 3.10 -88 W HB3 2.41 -88 W HE1 8.94 -88 W HE3 6.81 -88 W HZ2 7.51 -88 W HZ3 7.19 -88 W HH2 6.97 -88 W C 179.4 -88 W CA 57.4 -88 W CB 28.2 -88 W N 120.1 -88 W NE1 125.9 -89 A H 8.36 -89 A HB 1.16 -89 A C 181.3 -89 A CA 54.9 -89 A CB 17.8 -89 A N 123.2 -90 K H 7.53 -90 K HA 3.98 -90 K HB2 1.88 -90 K HB3 1.88 -90 K HG2 1.49 -90 K HG3 1.49 -90 K HD2 1.64 -90 K HD3 1.64 -90 K HE2 2.96 -90 K HE3 2.96 -90 K C 177.2 -90 K CA 57.2 -90 K CB 31.4 -90 K CG 24.7 -90 K CD 28.5 -90 K N 115.5 -91 S H 7.63 -91 S HA 4.27 -91 S HB2 3.87 -91 S HB3 3.76 -91 S C 172.3 -91 S CA 59.4 -91 S CB 63.3 -91 S N 115.4 -92 Y H 7.00 -92 Y HA 5.00 -92 Y HB2 2.79 -92 Y HB3 2.79 -92 Y HD1 6.77 -92 Y HD2 6.77 -92 Y HE1 5.74 -92 Y HE2 5.74 -92 Y C 174.4 -92 Y CA 55.1 -92 Y CB 38.2 -92 Y N 119.9 -93 P HB2 2.36 -93 P HB3 2.36 -93 P HG2 2.02 -93 P HG3 2.02 -93 P C 177.9 -93 P CA 64.5 -93 P CB 31.3 -93 P CG 26.8 -93 P CD 50.7 -94 E H 9.08 -94 E HB2 2.18 -94 E HB3 2.18 -94 E HG2 2.34 -94 E HG3 2.34 -94 E C 176.9 -94 E CA 56.0 -94 E CB 28.4 -94 E CG 35.9 -94 E N 116.4 -95 N H 7.71 -95 N C 174.6 -95 N CA 54.2 -95 N CB 39.0 -95 N N 118.0 -97 H HB2 3.00 -97 H HB3 2.76 -97 H C 175.5 -97 H CA 57.5 -97 H CB 35.4 -98 V H 8.81 -98 V HA 4.12 -98 V HB 1.71 -98 V HG1 0.70 -98 V HG2 0.02 -98 V C 176.4 -98 V CA 62.9 -98 V CB 31.0 -98 V CG1 21.2 -98 V CG2 20.6 -98 V N 121.0 -99 K H 8.15 -99 K HA 4.43 -99 K HB2 1.51 -99 K HB3 1.51 -99 K HG2 1.13 -99 K HG3 1.13 -99 K HD2 1.37 -99 K HD3 1.37 -99 K HE2 2.81 -99 K HE3 2.81 -99 K C 174.0 -99 K CA 54.9 -99 K CB 33.7 -99 K CG 24.7 -99 K CD 28.1 -99 K CE 41.9 -99 K N 128.2 -100 F H 8.36 -100 F HA 4.61 -100 F HB2 2.70 -100 F HB3 3.01 -100 F HD1 7.00 -100 F HD2 7.00 -100 F HE1 6.35 -100 F HE2 6.35 -100 F HZ 6.14 -100 F C 175.0 -100 F CA 57.4 -100 F CB 39.3 -100 F N 123.1 -101 L H 9.34 -101 L HA 4.71 -101 L HG 1.25 -101 L HD1 0.45 -101 L HD2 0.45 -101 L C 173.3 -101 L CA 54.0 -101 L CB 44.6 -101 L CG 26.6 -101 L CD1 23.9 -101 L CD2 23.9 -101 L N 125.4 -102 A H 8.82 -102 A HA 4.94 -102 A HB 1.64 -102 A C 176.7 -102 A CA 52.3 -102 A CB 21.3 -102 A N 122.2 -103 D H 8.62 -103 D HB2 2.25 -103 D HB3 2.68 -103 D C 178.9 -103 D CA 52.3 -103 D CB 42.7 -103 D N 125.21 -104 G H 8.50 -104 G HA2 4.04 -104 G HA3 3.48 -104 G C 175.2 -104 G CA 48.4 -104 G N 108.7 -105 S H 8.68 -105 S HA 4.20 -105 S HB2 4.06 -105 S HB3 4.06 -105 S C 174.1 -105 S CA 57.5 -105 S CB 64.1 -105 S N 114.9 -106 A H 8.49 -106 A HB 1.57 -106 A C 177.2 -106 A CA 53.1 -106 A CB 16.4 -106 A N 119.7 -107 T H 7.67 -107 T HA 4.00 -107 T HB 4.23 -107 T HG2 1.31 -107 T C 177.0 -107 T CA 66.1 -107 T CB 68.6 -107 T CG2 22.1 -107 T N 117.8 -108 Y H 10.65 -108 Y HB2 3.07 -108 Y HB3 2.48 -108 Y HD1 7.95 -108 Y HD2 7.95 -108 Y HE1 7.03 -108 Y HE2 7.03 -108 Y C 177.5 -108 Y CA 62.0 -108 Y CB 37.9 -108 Y N 130.7 -109 T H 9.68 -109 T HG2 0.85 -109 T C 177.2 -109 T CA 67.9 -109 T CG2 19.6 -109 T N 119.7 -110 H H 7.70 -110 H HA 4.41 -110 H HB2 3.23 -110 H HB3 3.14 -110 H C 179.1 -110 H CA 59.8 -110 H CB 27.9 -110 H N 116.4 -111 A H 7.53 -111 A HA 4.06 -111 A HB 1.40 -111 A C 179.2 -111 A CA 54.7 -111 A CB 16.7 -111 A N 125.8 -112 L H 7.27 -112 L HD1 0.38 -112 L HD2 0.38 -112 L C 175.8 -112 L CA 54.6 -112 L CB 42.0 -112 L CG 25.0 -112 L CD1 21.8 -112 L CD2 21.8 -112 L N 114.9 -113 G H 7.42 -113 G HA2 3.92 -113 G HA3 3.70 -113 G C 176.4 -113 G CA 45.8 -113 G N 106.3 -114 L H 7.13 -114 L HD1 0.56 -114 L HD2 -0.16 -114 L C 174.7 -114 L CA 53.1 -114 L CB 40.9 -114 L CG 24.9 -114 L CD1 23.4 -114 L CD2 23.4 -114 L N 116.6 -115 E H 9.16 -115 E HA 4.13 -115 E HB2 2.11 -115 E HB3 2.11 -115 E C 175.7 -115 E CA 57.1 -115 E CB 28.1 -115 E CG 34.8 -115 E N 120.7 -116 L H 8.75 -116 L HD1 0.96 -116 L HD2 0.73 -116 L C 174.4 -116 L CA 53.3 -116 L CB 44.8 -116 L CG 26.1 -116 L N 123.3 -117 D H 8.60 -117 D HB2 2.65 -117 D HB3 2.97 -117 D C 176.1 -117 D CA 54.0 -117 D CB 40.0 -117 D N 125.5 -118 L H 7.95 -118 L HD1 0.83 -118 L HD2 0.83 -118 L C 179.8 -118 L CA 53.2 -118 L CB 41.7 -118 L CG 25.9 -118 L CD1 22.3 -118 L CD2 22.3 -118 L N 128.6 -119 Q H 8.63 -119 Q HE21 6.61 -119 Q HE22 7.62 -119 Q C 181.1 -119 Q CA 59.2 -119 Q CB 28.0 -119 Q CG 33.5 -119 Q N 122.9 -119 Q NE2 111.8 -120 G HA2 4.05 -120 G HA3 3.85 -120 G C 174.4 -120 G CA 45.7 -121 K H 7.15 -121 K HB2 2.20 -121 K HB3 2.20 -121 K HG2 1.54 -121 K HG3 1.54 -121 K C 176.5 -121 K CA 56.7 -121 K CB 32.9 -121 K CG 24.3 -121 K CD 28.2 -121 K CE 41.9 -121 K N 117.1 -122 G H 7.52 -122 G HA2 4.24 -122 G HA3 3.90 -122 G C 174.4 -122 G CA 45.7 -122 G N 105.1 -123 L H 7.02 -123 L HG 1.85 -123 L HD1 0.94 -123 L HD2 0.94 -123 L C 175.9 -123 L CA 54.9 -123 L CB 43.7 -123 L CG 25.0 -123 L N 116.53 -124 G H 7.26 -124 G HA2 3.69 -124 G HA3 4.13 -124 G C 172.7 -124 G CA 45.6 -124 G N 106.9 -125 T H 8.31 -125 T HA 4.80 -125 T HB 4.04 -125 T HG2 1.23 -125 T C 174.4 -125 T CA 63.4 -125 T CB 68.8 -125 T CG2 21.4 -125 T N 120.1 -126 R H 8.72 -126 R HG2 1.59 -126 R HG3 1.59 -126 R C 173.6 -126 R CA 51.5 -126 R CB 33.7 -126 R CG 28.0 -126 R N 126.4 -127 S H 8.28 -127 S HB2 3.64 -127 S HB3 3.64 -127 S C 175.9 -127 S CA 57.2 -127 S CB 64.6 -127 S N 114.8 -128 R H 8.18 -128 R HB2 1.74 -128 R HB3 1.74 -128 R C 175.6 -128 R CA 56.7 -128 R CB 32.9 -128 R CG 27.2 -128 R N 120.5 -129 R H 7.93 -129 R C 175.7 -129 R CA 55.6 -129 R CB 29.3 -129 R N 120.7 -130 F H 8.38 -130 F HA 5.68 -130 F HB2 2.80 -130 F HB3 3.19 -130 F HD1 7.05 -130 F HD2 7.05 -130 F HE1 7.72 -130 F HE2 7.72 -130 F C 174.0 -130 F CA 56.6 -130 F CB 42.8 -130 F N 119.2 -131 A H 8.83 -131 A HB 1.61 -131 A C 174.8 -131 A CA 53.2 -131 A CB 22.4 -131 A N 119.9 -132 L H 9.58 -132 L HA 5.31 -132 L HB2 2.10 -132 L HB3 1.97 -132 L HG 1.49 -132 L HD1 0.72 -132 L HD2 0.72 -132 L C 175.9 -132 L CA 52.5 -132 L CB 45.0 -132 L CG 25.4 -132 L CD1 22.4 -132 L CD2 22.4 -132 L N 120.5 -133 L H 8.27 -133 L HA 5.20 -133 L HB2 1.95 -133 L HB3 1.95 -133 L HG 1.36 -133 L HD1 1.20 -133 L HD2 0.82 -133 L C 175.5 -133 L CA 53.6 -133 L CB 44.5 -133 L CG 27.7 -133 L CD1 22.8 -133 L CD2 25.7 -133 L N 122.7 -134 V H 9.16 -134 V HA 4.78 -134 V HB 1.94 -134 V HG1 0.84 -134 V HG2 0.67 -134 V C 173.6 -134 V CA 60.5 -134 V CB 32.9 -134 V CG1 21.3 -134 V CG2 21.3 -134 V N 128.9 -135 D H 9.00 -135 D HA 5.20 -135 D HB2 2.15 -135 D HB3 2.83 -135 D C 175.7 -135 D CA 52.6 -135 D CB 42.9 -135 D N 127.6 -136 D H 8.70 -136 D HB2 2.19 -136 D HB3 2.99 -136 D C 174.5 -136 D CA 55.4 -136 D CB 38.5 -136 D N 129.2 -137 L H 8.61 -137 L HB2 1.25 -137 L HB3 1.37 -137 L HG 2.35 -137 L HD1 0.22 -137 L HD2 0.37 -137 L C 174.4 -137 L CA 57.9 -137 L CB 39.8 -137 L CG 24.1 -137 L CD1 23.1 -137 L CD2 23.1 -137 L N 107.2 -138 K H 7.47 -138 K HB2 1.76 -138 K HB3 1.76 -138 K HG2 1.33 -138 K HG3 1.33 -138 K HD2 1.62 -138 K HD3 1.62 -138 K HE2 2.99 -138 K HE3 2.99 -138 K C 176.5 -138 K CA 54.6 -138 K CB 32.1 -138 K CG 23.8 -138 K CD 28.0 -138 K CE 41.5 -138 K N 119.5 -139 V H 8.88 -139 V HB 2.46 -139 V HG1 0.75 -139 V HG2 0.84 -139 V C 176.4 -139 V CA 64.2 -139 V CB 30.4 -139 V CG1 22.4 -139 V CG2 21.3 -139 V N 125.9 -140 K H 9.21 -140 K HG2 1.58 -140 K HG3 1.58 -140 K HD2 1.97 -140 K HD3 1.97 -140 K HE2 2.67 -140 K HE3 2.67 -140 K C 176.0 -140 K CA 55.4 -140 K CB 32.8 -140 K CG 23.9 -140 K CD 27.1 -140 K CE 41.0 -140 K N 130.7 -141 A H 7.70 -141 A HA 4.50 -141 A HB 1.36 -141 A C 174.8 -141 A CA 52.1 -141 A CB 20.9 -141 A N 119.6 -142 A H 8.61 -142 A HA 4.80 -142 A HB 1.06 -142 A C 173.4 -142 A CA 51.0 -142 A CB 19.6 -142 A N 125.5 -143 N H 8.64 -143 N HA 5.01 -143 N HB2 2.95 -143 N HB3 2.53 -143 N C 173.2 -143 N CA 51.7 -143 N CB 38.1 -143 N N 126.2 -144 I H 8.32 -144 I HG2 0.96 -144 I HD1 0.78 -144 I C 176.0 -144 I CA 60.4 -144 I CB 40.0 -144 I CG1 26.8 -144 I CG2 18.1 -144 I N 124.9 -145 E H 8.42 -145 E C 177.8 -145 E CA 54.6 -145 E CB 28.0 -145 E N 126.1 -146 G H 8.87 -146 G HA2 3.89 -146 G HA3 3.89 -146 G C 175.0 -146 G CA 46.9 -146 G N 110.8 -147 G H 8.85 -147 G C 172.3 -147 G CA 46.9 -147 G N 111.2 -148 G C 175.6 -148 G CA 44.4 -149 E H 9.91 -149 E C 172.9 -149 E CA 57.0 -149 E CB 27.6 -149 E CG 35.7 -149 E N 125.5 -150 F H 8.24 -150 F HB2 2.44 -150 F HB3 3.04 -150 F HD1 6.96 -150 F HD2 6.96 -150 F HE1 7.31 -150 F HE2 7.31 -150 F HZ 6.96 -150 F C 173.6 -150 F CA 55.0 -150 F CB 40.0 -150 F N 120.5 -151 T H 10.20 -151 T HG2 1.12 -151 T C 175.3 -151 T CA 62.7 -151 T CB 71.7 -151 T CG2 21.7 -151 T N 119.5 -152 V H 8.79 -152 V HG1 0.50 -152 V HG2 0.84 -152 V C 176.7 -152 V CA 61.3 -152 V CB 34.5 -152 V CG1 16.3 -152 V CG2 20.4 -152 V N 117.3 -153 S H 7.04 -153 S HB2 4.21 -153 S HB3 3.65 -153 S C 174.0 -153 S CA 58.4 -153 S CB 63.3 -153 S N 113.1 -154 S H 7.83 -154 S HB2 4.17 -154 S HB3 3.60 -154 S C 175.4 -154 S CA 58.1 -154 S CB 66.5 -154 S N 117.1 -155 A H 7.89 -155 A C 178.9 -155 A CA 54.3 -155 A CB 16.9 -155 A N 123.5 -156 E H 8.41 -156 E HB2 1.98 -156 E HB3 1.98 -156 E HG2 2.30 -156 E HG3 2.30 -156 E C 178.6 -156 E CA 60.0 -156 E CB 28.2 -156 E CG 37.1 -156 E N 115.3 -157 D H 7.39 -157 D HA 4.34 -157 D HB2 2.44 -157 D HB3 2.44 -157 D C 178.7 -157 D CA 56.9 -157 D CB 40.7 -157 D N 118.3 -158 I H 7.20 -158 I HA 4.22 -158 I HB 1.95 -158 I HG12 1.40 -158 I HG13 1.40 -158 I HG2 0.96 -158 I HD1 0.75 -158 I C 177.4 -158 I CA 61.3 -158 I CB 36.9 -158 I CG1 28.6 -158 I CG2 17.7 -158 I CD1 17.7 -158 I N 120.9 -159 L H 7.50 -159 L HA 3.79 -159 L HB2 1.56 -159 L HB3 1.56 -159 L HG 1.56 -159 L HD1 0.74 -159 L HD2 0.74 -159 L C 178.7 -159 L CA 57.4 -159 L CB 41.4 -159 L CG 27.0 -159 L CD1 24.2 -159 L CD2 24.2 -159 L N 120.2 -160 K H 7.11 -160 K HA 4.06 -160 K HB2 1.84 -160 K HB3 1.84 -160 K HG2 1.43 -160 K HG3 1.43 -160 K HD2 1.66 -160 K HD3 1.66 -160 K HE2 2.99 -160 K HE3 2.99 -160 K C 176.9 -160 K CA 58.0 -160 K CB 31.5 -160 K CG 23.8 -160 K CD 28.9 -160 K CE 42.0 -160 K N 115.2 -161 D H 7.24 -161 D HA 4.84 -161 D HB2 2.81 -161 D HB3 2.46 -161 D C 175.0 -161 D CA 54.4 -161 D CB 42.1 -161 D N 117.8 -162 L H 6.92 -162 L HA 4.13 -162 L HB2 1.70 -162 L HB3 1.70 -162 L HG 1.60 -162 L HD1 0.80 -162 L HD2 0.80 -162 L C 181.8 -162 L CA 56.1 -162 L CB 43.2 -162 L N 125.6 - -S2 -21 0.748889777853 Q -23 0.780174515894 Q -27 0.919140565647 V -61 0.873432116631 E -86 0.768100376836 K -106 0.74722438988 A -118 0.873418897882 L -132 0.926413085533 L -134 0.923284377321 V - -pH -7.20 diff --git a/train_model/shifts/A053_bmr4560.tab b/train_model/shifts/A053_bmr4560.tab deleted file mode 100644 index b338e07..0000000 --- a/train_model/shifts/A053_bmr4560.tab +++ /dev/null @@ -1,1167 +0,0 @@ -DATA SEQUENCE TLADQALHNNNVGPIIRAGDLVEPVIETAEIDNPGKEITVEDRRAYVRIAAEGELILTRKTLEEQLGRPFNMQELEINLASFAGQIQADEDQIRFYFDKTM - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -2 T HA 4.480 -2 T HB 4.300 -2 T HG2 1.270 -2 T C 174.830 -2 T CA 61.850 -2 T CB 69.900 -2 T CG2 21.530 -3 L H 8.440 -3 L HA 4.340 -3 L HB2 1.660 -3 L HB3 1.660 -3 L HG 1.680 -3 L HD1 0.940 -3 L HD2 0.940 -3 L C 177.730 -3 L CA 55.650 -3 L CB 42.070 -3 L CG 26.970 -3 L CD1 23.440 -3 L CD2 24.700 -3 L N 124.380 -4 A H 8.280 -4 A HA 4.300 -4 A HB 1.430 -4 A C 178.030 -4 A CA 52.960 -4 A CB 18.970 -4 A N 123.980 -5 D H 8.170 -5 D HA 4.560 -5 D HB2 2.740 -5 D HB3 2.740 -5 D C 177.030 -5 D CA 54.800 -5 D CB 41.040 -5 D N 118.780 -6 Q H 8.210 -6 Q HA 4.270 -6 Q HB2 2.050 -6 Q HB3 2.180 -6 Q HG2 2.430 -6 Q HG3 2.430 -6 Q HE21 6.790 -6 Q HE22 7.250 -6 Q C 176.230 -6 Q CA 56.290 -6 Q CB 29.130 -6 Q CG 33.830 -6 Q CD 180.310 -6 Q N 119.980 -6 Q NE2 112.150 -7 A H 8.190 -7 A HA 4.280 -7 A HB 1.410 -7 A C 177.930 -7 A CA 52.730 -7 A CB 18.900 -7 A N 123.380 -8 L H 7.980 -8 L HA 4.280 -8 L HB2 1.470 -8 L HB3 1.600 -8 L HG 1.580 -8 L HD1 0.870 -8 L HD2 0.940 -8 L CA 55.210 -8 L CB 42.120 -8 L CG 26.810 -8 L CD1 23.300 -8 L CD2 24.800 -8 L N 119.680 -9 H H 8.200 -9 H HA 4.690 -9 H HB2 3.100 -9 H HB3 3.230 -9 H HD2 7.120 -9 H HE1 8.140 -9 H CA 55.390 -9 H CB 29.900 -9 H CD2 133.210 -9 H CE1 137.610 -10 N HA 4.650 -10 N HB2 2.650 -10 N HB3 2.710 -10 N HD21 6.900 -10 N HD22 7.630 -10 N C 174.730 -10 N CA 53.250 -10 N CB 38.730 -10 N CG 176.810 -10 N ND2 113.750 -11 N H 8.420 -11 N HA 4.260 -11 N HB2 2.170 -11 N HB3 2.480 -11 N HD21 6.790 -11 N HD22 7.250 -11 N C 174.830 -11 N CA 52.460 -11 N CB 37.480 -11 N CG 176.810 -11 N N 119.080 -11 N ND2 112.250 -12 N H 7.980 -12 N HA 4.980 -12 N HB2 2.290 -12 N HB3 2.760 -12 N HD21 6.870 -12 N HD22 7.200 -12 N C 175.430 -12 N CA 53.370 -12 N CB 38.880 -12 N CG 175.910 -12 N N 119.060 -12 N ND2 112.130 -13 V H 9.150 -13 V HA 4.600 -13 V HB 2.290 -13 V HG1 0.840 -13 V HG2 0.730 -13 V CA 59.130 -13 V CG1 22.420 -13 V CG2 17.670 -13 V N 115.380 -14 G H 8.230 -14 G HA2 4.600 -14 G HA3 3.860 -14 G CA 44.460 -15 P HA 4.380 -15 P HB2 1.820 -15 P HB3 1.940 -15 P HG2 1.600 -15 P HG3 1.820 -15 P HD2 3.600 -15 P HD3 3.600 -15 P C 173.530 -15 P CA 62.210 -15 P CB 34.170 -15 P CG 25.340 -15 P CD 48.980 -16 I H 8.060 -16 I HA 4.820 -16 I HB 1.620 -16 I HG12 0.800 -16 I HG13 1.430 -16 I HG2 0.610 -16 I HD1 0.660 -16 I C 175.430 -16 I CA 61.550 -16 I CB 37.200 -16 I CG1 28.620 -16 I CG2 19.150 -16 I CD1 13.340 -16 I N 118.480 -17 I H 9.000 -17 I HA 5.030 -17 I HB 1.830 -17 I HG12 1.380 -17 I HG13 1.530 -17 I HG2 1.080 -17 I HD1 0.810 -17 I C 175.630 -17 I CA 58.370 -17 I CB 40.700 -17 I CG1 27.290 -17 I CG2 17.180 -17 I CD1 13.360 -17 I N 125.280 -18 R H 8.710 -18 R HA 4.290 -18 R HB2 1.990 -18 R HB3 1.990 -18 R HG2 1.850 -18 R HG3 1.850 -18 R HD2 3.380 -18 R HD3 3.380 -18 R HE 7.760 -18 R C 174.730 -18 R CA 57.490 -18 R CB 36.750 -18 R CG 28.370 -18 R CD 43.380 -18 R CZ 158.730 -18 R N 124.680 -18 R NE 85.020 -19 A H 7.520 -19 A HA 4.010 -19 A HB 1.310 -19 A C 177.130 -19 A CA 53.080 -19 A N 123.080 -20 G H 7.890 -20 G HA2 4.600 -20 G HA3 3.860 -20 G C 174.930 -20 G CA 45.140 -20 G N 109.280 -21 D H 8.650 -21 D HA 4.390 -21 D HB2 2.710 -21 D HB3 2.780 -21 D C 176.850 -21 D CA 56.340 -21 D CB 40.780 -21 D N 119.080 -22 L H 8.370 -22 L HA 4.390 -22 L HB2 1.790 -22 L HB3 1.590 -22 L HG 1.840 -22 L HD1 0.900 -22 L HD2 0.980 -22 L C 177.430 -22 L CA 54.980 -22 L CB 42.460 -22 L CG 27.470 -22 L CD1 24.020 -22 L CD2 25.080 -22 L N 117.280 -23 V H 7.230 -23 V HA 3.270 -23 V HB 2.230 -23 V HG1 0.970 -23 V HG2 1.130 -23 V CA 68.670 -23 V CB 31.680 -23 V CG1 21.900 -23 V CG2 24.030 -23 V N 117.580 -24 E H 8.820 -24 E HA 4.220 -24 E HB2 2.160 -24 E HB3 2.160 -24 E HG2 2.320 -24 E HG3 2.420 -24 E CA 61.510 -24 E CB 26.380 -24 E CG 36.520 -25 P HA 4.420 -25 P HB2 1.590 -25 P HB3 2.000 -25 P HG2 2.070 -25 P HG3 2.230 -25 P HD2 3.630 -25 P HD3 3.770 -25 P C 179.830 -25 P CA 66.160 -25 P CB 31.110 -25 P CG 28.110 -25 P CD 49.590 -26 V H 8.090 -26 V HA 3.540 -26 V HB 2.340 -26 V HG1 0.870 -26 V HG2 1.010 -26 V C 176.830 -26 V CA 67.750 -26 V CB 30.200 -26 V CG1 22.240 -26 V CG2 25.220 -26 V N 120.680 -27 I H 8.520 -27 I HA 3.390 -27 I HB 2.000 -27 I HG12 0.720 -27 I HG13 0.720 -27 I HG2 0.880 -27 I HD1 0.860 -27 I C 178.130 -27 I CA 67.170 -27 I CB 38.180 -27 I CG1 29.550 -27 I CG2 16.500 -27 I CD1 15.540 -27 I N 122.780 -28 E H 8.240 -28 E HA 4.050 -28 E HB2 1.960 -28 E HB3 2.090 -28 E HG2 2.360 -28 E HG3 2.480 -28 E C 179.830 -28 E CA 58.930 -28 E CB 29.350 -28 E CG 35.430 -28 E N 116.380 -29 T H 8.110 -29 T HA 3.810 -29 T HB 4.280 -29 T HG2 1.340 -29 T C 175.330 -29 T CA 67.060 -29 T CB 66.750 -29 T CG2 21.760 -29 T N 115.980 -30 A H 8.870 -30 A HA 3.860 -30 A HB 1.510 -30 A C 180.030 -30 A CA 54.710 -30 A CB 17.510 -30 A N 123.380 -31 E H 7.930 -31 E HA 4.160 -31 E HB2 2.320 -31 E HB3 2.100 -31 E HG2 2.240 -31 E HG3 2.600 -31 E C 179.630 -31 E CA 59.180 -31 E CB 29.510 -31 E CG 36.240 -31 E N 115.680 -32 I H 8.090 -32 I HA 3.660 -32 I HB 1.770 -32 I HG12 1.850 -32 I HG13 1.850 -32 I HG2 1.020 -32 I HD1 0.810 -32 I C 178.430 -32 I CA 64.860 -32 I CB 39.330 -32 I CG1 29.560 -32 I CG2 17.200 -32 I CD1 14.170 -32 I N 120.380 -33 D H 9.070 -33 D HA 4.730 -33 D HB2 3.000 -33 D HB3 2.750 -33 D CA 55.430 -33 D CB 40.870 -33 D N 115.980 -34 N H 7.040 -34 N HA 5.330 -34 N HB2 2.290 -34 N HB3 3.100 -34 N HD21 9.300 -34 N HD22 9.500 -34 N CA 51.110 -34 N CB 39.530 -34 N CG 179.310 -34 N ND2 122.050 -35 P HA 4.560 -35 P HB2 2.080 -35 P HB3 2.390 -35 P HG2 2.110 -35 P HG3 2.110 -35 P HD2 3.630 -35 P HD3 3.630 -35 P C 178.830 -35 P CA 63.860 -35 P CG 27.440 -35 P CD 50.370 -36 G H 8.970 -36 G HA2 4.130 -36 G HA3 3.930 -36 G C 174.030 -36 G CA 45.420 -36 G N 110.180 -37 K H 7.680 -37 K HA 4.700 -37 K HB2 1.900 -37 K HB3 1.900 -37 K HG2 1.470 -37 K HG3 1.580 -37 K HD2 1.880 -37 K HD3 1.960 -37 K HE2 3.330 -37 K HE3 3.330 -37 K C 175.630 -37 K CA 54.250 -37 K CB 33.740 -37 K CG 24.490 -37 K CD 29.260 -37 K CE 42.440 -37 K N 118.780 -38 E H 8.300 -38 E HA 4.430 -38 E HB2 2.020 -38 E HB3 2.300 -38 E HG2 2.210 -38 E HG3 2.300 -38 E C 176.130 -38 E CA 56.080 -38 E CB 29.840 -38 E CG 36.100 -38 E N 121.880 -39 I H 8.980 -39 I HA 4.800 -39 I HB 2.150 -39 I HG12 1.190 -39 I HG13 1.760 -39 I HG2 0.800 -39 I HD1 0.730 -39 I C 177.030 -39 I CA 58.140 -39 I CB 36.610 -39 I CG1 26.950 -39 I CG2 17.600 -39 I CD1 10.370 -39 I N 128.980 -40 T H 9.490 -40 T HA 4.470 -40 T HB 3.940 -40 T HG2 1.110 -40 T C 173.030 -40 T CA 62.130 -40 T CB 70.120 -40 T CG2 20.910 -40 T N 124.980 -41 V H 8.530 -41 V HA 4.850 -41 V HB 1.950 -41 V HG1 0.800 -41 V HG2 0.930 -41 V C 175.830 -41 V CA 60.960 -41 V CB 34.170 -41 V CG1 21.450 -41 V CG2 21.450 -41 V N 125.880 -42 E H 9.270 -42 E HA 4.690 -42 E HB2 2.040 -42 E HB3 1.860 -42 E HG2 1.970 -42 E HG3 2.270 -42 E C 174.230 -42 E CA 54.360 -42 E CB 32.370 -42 E CG 36.030 -42 E N 128.680 -43 D H 9.140 -43 D HA 4.690 -43 D HB2 2.980 -43 D HB3 2.530 -43 D C 176.430 -43 D CA 54.460 -43 D CB 41.090 -43 D N 127.380 -44 R H 8.500 -44 R HA 4.710 -44 R HB2 2.030 -44 R HB3 1.200 -44 R HG2 1.580 -44 R HG3 1.580 -44 R HD2 3.070 -44 R HD3 3.210 -44 R C 177.430 -44 R CA 54.270 -44 R CB 28.970 -44 R CG 26.610 -44 R CD 43.110 -44 R N 127.080 -45 R H 9.040 -45 R HA 3.800 -45 R HB2 2.240 -45 R HB3 2.120 -45 R HG2 1.580 -45 R HG3 1.620 -45 R HD2 3.240 -45 R HD3 3.240 -45 R C 176.430 -45 R CA 60.870 -45 R CB 27.430 -45 R CG 27.010 -45 R CD 42.920 -45 R N 116.980 -46 A H 8.380 -46 A HA 4.180 -46 A HB 1.340 -46 A C 177.030 -46 A CA 53.600 -46 A CB 19.320 -46 A N 123.680 -47 Y H 7.050 -47 Y HA 5.180 -47 Y HB2 2.500 -47 Y HB3 2.940 -47 Y HD1 6.800 -47 Y HD2 6.800 -47 Y HE1 6.760 -47 Y HE2 6.760 -47 Y C 173.130 -47 Y CA 54.820 -47 Y CB 41.430 -47 Y CD1 133.510 -47 Y CD2 133.510 -47 Y CE1 117.910 -47 Y CE2 117.910 -47 Y N 112.280 -48 V H 9.320 -48 V HA 4.720 -48 V HB 1.830 -48 V HG1 0.790 -48 V HG2 0.960 -48 V C 174.230 -48 V CA 61.430 -48 V CB 34.960 -48 V CG1 21.440 -48 V CG2 21.440 -48 V N 119.680 -49 R H 9.000 -49 R HA 4.820 -49 R HB2 1.500 -49 R HB3 2.000 -49 R HG2 1.150 -49 R HG3 1.470 -49 R HD2 3.030 -49 R HD3 3.130 -49 R HE 7.390 -49 R C 174.130 -49 R CA 55.090 -49 R CB 32.890 -49 R CG 27.260 -49 R CD 43.400 -49 R CZ 159.410 -49 R N 128.080 -49 R NE 84.970 -50 I H 8.270 -50 I HA 4.860 -50 I HB 1.520 -50 I HG12 0.960 -50 I HG13 0.960 -50 I HG2 0.710 -50 I HD1 0.800 -50 I C 174.530 -50 I CA 60.420 -50 I CB 40.480 -50 I CG1 28.570 -50 I CG2 18.000 -50 I CD1 16.080 -50 I N 128.380 -51 A H 8.990 -51 A HA 5.420 -51 A HB 0.990 -51 A C 175.030 -51 A CA 50.150 -51 A CB 23.710 -51 A N 127.780 -52 A H 8.710 -52 A HA 4.830 -52 A HB 1.480 -52 A C 176.030 -52 A CA 50.470 -52 A CB 23.980 -52 A N 118.780 -53 E H 9.070 -53 E HA 4.240 -53 E HB2 2.050 -53 E HB3 2.050 -53 E HG2 2.190 -53 E HG3 2.360 -53 E C 179.230 -53 E CA 57.350 -53 E CG 36.350 -53 E N 120.380 -54 G H 9.040 -54 G HA2 4.590 -54 G HA3 3.650 -54 G C 174.330 -54 G CA 49.050 -54 G N 116.280 -55 E H 8.420 -55 E HA 5.310 -55 E HB2 2.070 -55 E HB3 2.240 -55 E HG2 2.280 -55 E HG3 2.280 -55 E C 173.130 -55 E CA 55.910 -55 E CB 33.620 -55 E CG 37.230 -55 E N 123.380 -56 L H 8.960 -56 L HA 4.560 -56 L HB2 1.620 -56 L HB3 1.750 -56 L HG 1.600 -56 L HD1 0.830 -56 L HD2 0.950 -56 L C 175.120 -56 L CA 55.640 -56 L CB 46.350 -56 L CG 28.070 -56 L CD1 25.990 -56 L CD2 25.990 -56 L N 123.780 -57 I H 9.880 -57 I HA 4.990 -57 I HB 1.790 -57 I HG12 1.590 -57 I HG13 1.590 -57 I HG2 0.880 -57 I HD1 1.040 -57 I C 175.530 -57 I CA 60.410 -57 I CB 40.780 -57 I CG1 28.880 -57 I CG2 18.260 -57 I CD1 13.560 -57 I N 128.660 -58 L H 8.870 -58 L HA 4.830 -58 L HB2 2.020 -58 L HB3 1.180 -58 L HG 1.780 -58 L HD1 1.000 -58 L HD2 1.000 -58 L C 175.630 -58 L CA 53.760 -58 L CB 44.340 -58 L CG 27.240 -58 L CD1 24.540 -58 L CD2 24.540 -58 L N 122.480 -59 T H 9.290 -59 T HA 4.890 -59 T HB 4.620 -59 T HG2 1.300 -59 T C 173.930 -59 T CA 60.620 -59 T CB 70.850 -59 T CG2 21.530 -59 T N 114.780 -60 R H 8.640 -60 R HA 4.030 -60 R HB2 2.040 -60 R HB3 2.040 -60 R HG2 1.840 -60 R HG3 1.840 -60 R HD2 3.520 -60 R HD3 3.800 -60 R HE 7.540 -60 R C 177.830 -60 R CA 59.770 -60 R CB 30.700 -60 R CG 27.170 -60 R CD 43.710 -60 R CZ 159.230 -60 R N 123.380 -60 R NE 83.820 -61 K H 8.770 -61 K HA 4.090 -61 K HB2 1.890 -61 K HB3 1.940 -61 K HG2 1.480 -61 K HG3 1.570 -61 K HD2 1.780 -61 K HD3 1.780 -61 K HE2 3.070 -61 K HE3 3.070 -61 K C 179.030 -61 K CA 59.630 -61 K CB 32.470 -61 K CG 24.520 -61 K CD 29.330 -61 K CE 42.230 -61 K N 117.280 -62 T H 7.890 -62 T HA 4.020 -62 T HB 4.530 -62 T HG2 1.360 -62 T C 176.530 -62 T CA 65.650 -62 T CB 66.980 -62 T CG2 25.370 -62 T N 116.980 -63 L H 8.070 -63 L HA 3.880 -63 L HB2 0.910 -63 L HB3 1.710 -63 L HG 1.550 -63 L HD1 0.400 -63 L HD2 0.620 -63 L C 179.130 -63 L CA 59.040 -63 L CB 41.330 -63 L CG 27.390 -63 L CD1 24.940 -63 L CD2 24.940 -63 L N 124.080 -64 E H 8.920 -64 E HA 4.150 -64 E HB2 2.310 -64 E HB3 2.060 -64 E HG2 2.550 -64 E HG3 2.910 -64 E C 180.830 -64 E CA 60.050 -64 E CB 30.030 -64 E CG 38.000 -64 E N 117.280 -65 E H 7.850 -65 E HA 4.050 -65 E HB2 2.160 -65 E HB3 2.410 -65 E HG2 2.340 -65 E HG3 2.580 -65 E C 179.430 -65 E CA 59.290 -65 E CB 29.120 -65 E CG 36.350 -65 E N 120.680 -66 Q H 8.490 -66 Q HA 4.030 -66 Q HB2 2.040 -66 Q HB3 2.240 -66 Q HG2 2.270 -66 Q HG3 2.690 -66 Q HE21 6.860 -66 Q HE22 7.450 -66 Q C 178.730 -66 Q CA 57.060 -66 Q CB 28.340 -66 Q CG 34.150 -66 Q CD 178.110 -66 Q N 116.980 -66 Q NE2 114.050 -67 L H 8.780 -67 L HA 4.200 -67 L HB2 1.890 -67 L HB3 1.490 -67 L HG 1.530 -67 L HD1 0.510 -67 L HD2 0.860 -67 L C 178.830 -67 L CA 56.120 -67 L CG 26.970 -67 L CD1 24.310 -67 L CD2 24.310 -67 L N 118.480 -68 G H 8.180 -68 G HA2 4.060 -68 G HA3 3.860 -68 G CA 46.010 -68 G N 106.780 -69 R H 7.660 -69 R HA 4.900 -69 R HB2 1.830 -69 R HB3 2.090 -69 R HG2 1.430 -69 R HG3 1.570 -69 R HD2 3.110 -69 R HD3 3.260 -69 R HE 7.390 -69 R CA 53.200 -69 R CB 28.880 -69 R CG 25.170 -69 R CD 43.780 -69 R CZ 160.010 -69 R NE 86.460 -70 P HA 4.390 -70 P HB2 1.820 -70 P HB3 2.380 -70 P HG2 1.960 -70 P HG3 2.110 -70 P HD2 3.590 -70 P HD3 3.830 -70 P C 176.630 -70 P CA 62.950 -70 P CB 31.980 -70 P CG 27.820 -70 P CD 50.540 -71 F H 9.580 -71 F HA 4.800 -71 F HB2 2.860 -71 F HB3 2.920 -71 F HD1 7.050 -71 F HD2 7.050 -71 F HE1 7.200 -71 F HE2 7.200 -71 F HZ 6.980 -71 F C 172.630 -71 F CA 57.530 -71 F CB 43.560 -71 F CD1 132.110 -71 F CD2 132.110 -71 F CE1 131.210 -71 F CE2 131.210 -71 F CZ 128.610 -71 F N 125.880 -72 N H 8.000 -72 N HA 4.750 -72 N HB2 2.770 -72 N HB3 2.650 -72 N HD21 6.950 -72 N HD22 7.650 -72 N C 175.130 -72 N CA 51.340 -72 N CB 40.650 -72 N CG 176.610 -72 N N 125.280 -72 N ND2 114.650 -73 M H 9.120 -73 M HA 4.310 -73 M HB2 2.120 -73 M HB3 2.120 -73 M HG2 2.720 -73 M HG3 2.770 -73 M C 178.630 -73 M CA 56.930 -73 M CB 31.340 -73 M CG 33.250 -73 M N 121.880 -74 Q H 8.670 -74 Q HA 4.120 -74 Q HB2 2.020 -74 Q HB3 2.020 -74 Q HG2 2.430 -74 Q HG3 2.430 -74 Q HE21 6.800 -74 Q HE22 7.530 -74 Q C 177.830 -74 Q CA 58.910 -74 Q CB 28.000 -74 Q CG 34.160 -74 Q CD 180.310 -74 Q N 119.680 -74 Q NE2 113.050 -75 E H 8.050 -75 E HA 3.960 -75 E HB2 1.920 -75 E HB3 1.920 -75 E HG2 2.180 -75 E HG3 2.290 -75 E C 179.130 -75 E CA 58.830 -75 E CB 29.180 -75 E CG 36.790 -75 E N 118.460 -76 L H 7.310 -76 L HA 4.280 -76 L HB2 2.290 -76 L HB3 1.740 -76 L HG 1.730 -76 L HD1 1.040 -76 L HD2 1.040 -76 L C 178.430 -76 L CA 57.640 -76 L CB 41.730 -76 L CG 27.790 -76 L CD1 26.010 -76 L CD2 24.250 -76 L N 118.480 -77 E H 7.790 -77 E HA 3.820 -77 E HB2 2.170 -77 E HB3 2.170 -77 E HG2 2.120 -77 E HG3 2.320 -77 E C 179.830 -77 E CA 60.530 -77 E CB 29.640 -77 E CG 36.640 -77 E N 117.580 -78 I H 7.940 -78 I HA 4.190 -78 I HB 2.060 -78 I HG12 1.450 -78 I HG13 1.600 -78 I HG2 1.050 -78 I HD1 0.920 -78 I C 176.730 -78 I CA 63.370 -78 I CB 38.130 -78 I CG1 27.970 -78 I CG2 17.430 -78 I CD1 13.620 -78 I N 114.480 -79 N H 7.580 -79 N HA 4.810 -79 N HB2 2.750 -79 N HB3 3.060 -79 N HD21 7.730 -79 N HD22 7.980 -79 N C 173.530 -79 N CA 54.480 -79 N CB 41.420 -79 N CG 177.510 -79 N N 117.580 -79 N ND2 118.850 -80 L H 7.640 -80 L HA 4.740 -80 L HB2 1.930 -80 L HB3 1.930 -80 L HG 1.070 -80 L HD1 0.980 -80 L HD2 0.980 -80 L C 176.030 -80 L CA 54.840 -80 L CB 41.150 -80 L CG 25.860 -80 L CD1 24.890 -80 L CD2 24.890 -80 L N 121.280 -81 A H 8.960 -81 A HA 4.350 -81 A HB 1.280 -81 A C 178.230 -81 A CA 54.140 -81 A CB 19.590 -81 A N 130.180 -82 S H 8.200 -82 S HA 4.370 -82 S HB2 3.640 -82 S HB3 3.970 -82 S C 172.450 -82 S CA 56.650 -82 S CB 62.320 -82 S N 106.780 -83 F H 8.070 -83 F HA 4.960 -83 F HB2 2.890 -83 F HB3 3.460 -83 F HD1 6.990 -83 F HD2 6.990 -83 F HE1 7.480 -83 F HE2 7.480 -83 F HZ 7.400 -83 F C 172.530 -83 F CA 56.930 -83 F CB 41.260 -83 F CD1 132.410 -83 F CD2 132.410 -83 F CE1 132.010 -83 F CE2 132.010 -83 F CZ 130.510 -83 F N 112.280 -84 A H 8.920 -84 A HA 4.920 -84 A HB 1.540 -84 A C 177.430 -84 A CA 50.800 -84 A N 123.980 -85 G H 8.500 -85 G HA2 4.420 -85 G HA3 3.810 -85 G C 173.630 -85 G CA 43.840 -85 G N 108.980 -86 Q H 8.550 -86 Q HA 4.610 -86 Q HB2 0.730 -86 Q HB3 1.600 -86 Q HG2 2.210 -86 Q HG3 2.270 -86 Q HE21 6.930 -86 Q HE22 7.490 -86 Q C 174.730 -86 Q CA 54.200 -86 Q CB 29.580 -86 Q CG 34.360 -86 Q CD 180.410 -86 Q N 116.380 -86 Q NE2 114.050 -87 I H 8.280 -87 I HA 5.000 -87 I HB 0.900 -87 I HG12 0.340 -87 I HG13 0.670 -87 I HG2 0.480 -87 I HD1 0.050 -87 I C 175.730 -87 I CA 59.170 -87 I CB 41.810 -87 I CG1 27.630 -87 I CG2 16.360 -87 I CD1 12.780 -87 I N 117.280 -88 Q H 8.860 -88 Q HA 4.590 -88 Q HB2 2.060 -88 Q HB3 2.060 -88 Q HG2 2.360 -88 Q HG3 2.360 -88 Q HE21 6.740 -88 Q HE22 7.630 -88 Q C 173.930 -88 Q CA 55.370 -88 Q CB 30.870 -88 Q CG 33.500 -88 Q CD 179.910 -88 Q N 127.160 -88 Q NE2 113.430 -89 A H 9.110 -89 A HA 5.100 -89 A HB 1.280 -89 A C 175.430 -89 A CA 51.190 -89 A CB 21.810 -89 A N 131.180 -90 D H 8.780 -90 D HA 4.780 -90 D HB2 2.860 -90 D HB3 3.150 -90 D C 175.750 -90 D CA 53.270 -90 D CB 42.380 -90 D N 122.780 -91 E H 8.620 -91 E HA 4.150 -91 E HB2 2.050 -91 E HB3 2.120 -91 E HG2 2.390 -91 E HG3 2.390 -91 E C 177.430 -91 E CA 58.690 -91 E CB 29.730 -91 E CG 36.480 -91 E N 114.780 -92 D H 9.080 -92 D HA 5.010 -92 D HB2 2.750 -92 D HB3 2.800 -92 D C 177.230 -92 D CA 55.120 -92 D CB 43.060 -92 D N 115.680 -93 Q H 8.390 -93 Q HA 5.160 -93 Q HB2 1.800 -93 Q HB3 2.420 -93 Q HG2 2.040 -93 Q HG3 2.400 -93 Q HE21 6.500 -93 Q HE22 7.480 -93 Q C 172.230 -93 Q CA 55.780 -93 Q CB 30.940 -93 Q CG 32.080 -93 Q CD 180.110 -93 Q N 120.080 -93 Q NE2 111.550 -94 I H 8.830 -94 I HA 4.680 -94 I HB 1.540 -94 I HG12 0.690 -94 I HG13 0.690 -94 I HG2 0.590 -94 I HD1 0.780 -94 I C 172.030 -94 I CA 60.550 -94 I CB 41.400 -94 I CG1 28.080 -94 I CG2 17.870 -94 I CD1 14.260 -94 I N 118.780 -95 R H 8.540 -95 R HA 5.140 -95 R HB2 1.550 -95 R HB3 1.880 -95 R HG2 1.320 -95 R HG3 1.500 -95 R HD2 2.950 -95 R HD3 3.140 -95 R C 173.730 -95 R CA 53.840 -95 R CB 34.230 -95 R CG 29.420 -95 R CD 43.150 -95 R N 126.480 -96 F H 9.190 -96 F HA 5.740 -96 F HB2 3.040 -96 F HB3 3.180 -96 F HD1 7.270 -96 F HD2 7.270 -96 F HE1 6.870 -96 F HE2 6.870 -96 F C 176.230 -96 F CA 55.400 -96 F CB 40.190 -96 F CD1 130.310 -96 F CD2 130.310 -96 F CE1 132.010 -96 F CE2 132.010 -96 F N 124.980 -97 Y H 9.290 -97 Y HA 5.630 -97 Y HB2 3.010 -97 Y HB3 3.130 -97 Y HD1 6.750 -97 Y HD2 6.750 -97 Y HE1 6.530 -97 Y HE2 6.530 -97 Y C 172.930 -97 Y CA 56.550 -97 Y CB 40.490 -97 Y CD1 133.710 -97 Y CD2 133.710 -97 Y CE1 117.610 -97 Y CE2 117.610 -97 Y N 117.880 -98 F H 8.560 -98 F HA 4.700 -98 F HB2 3.090 -98 F HB3 3.230 -98 F HD1 7.270 -98 F HD2 7.270 -98 F HE1 7.360 -98 F HE2 7.360 -98 F C 174.930 -98 F CA 57.730 -98 F CB 40.840 -98 F CD1 132.610 -98 F CD2 132.610 -98 F CE1 131.210 -98 F CE2 131.210 -98 F N 121.280 -99 D H 8.410 -99 D HA 4.680 -99 D HB2 2.520 -99 D HB3 2.690 -99 D C 175.430 -99 D CA 53.540 -99 D CB 42.220 -99 D N 126.180 -100 K H 8.150 -100 K HA 4.280 -100 K HB2 1.840 -100 K HB3 1.920 -100 K HG2 1.510 -100 K HG3 1.510 -100 K HD2 1.790 -100 K HD3 1.790 -100 K HE2 3.090 -100 K HE3 3.090 -100 K C 176.630 -100 K CA 56.640 -100 K CB 32.820 -100 K CG 24.530 -100 K CD 29.420 -100 K CE 41.970 -100 K N 122.780 -101 T H 8.440 -101 T HA 4.360 -101 T HB 4.300 -101 T HG2 1.270 -101 T CA 62.270 -101 T CB 69.530 -101 T CG2 21.640 -101 T N 114.780 -102 M H 7.800 -102 M HA 4.330 -102 M HB2 1.980 -102 M HB3 2.130 -102 M HG2 2.550 -102 M HG3 2.550 - -S2 -10 0.453992594163 N -11 0.639510328415 N -16 0.835570546883 I -44 0.870477918108 R -51 0.940788161934 A -64 0.925963717092 E - -pH -7.00 diff --git a/train_model/shifts/A054_bmr2208.tab b/train_model/shifts/A054_bmr2208.tab deleted file mode 100644 index b0ff0ae..0000000 --- a/train_model/shifts/A054_bmr2208.tab +++ /dev/null @@ -1,797 +0,0 @@ -DATA SEQUENCE PTVFFDIAVDGEPLGRVSFELFADKVPKTAENFRALSTGEKGFGYKGSCFHRIIPGFMCQGGDFTRHNGTGGKSIYGEKFEDENFILKHTGPGILSMANAGPNTNGSQFFICTAKTEWLDGKHVVFGKVKEGMNIVEAMERFGSRNGKTSKKITIADCGQLE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -4 P CA 57.370 -4 P C 175.140 -5 T H 8.790 -5 T CA 60.870 -5 T HA 5.710 -5 T C 175.440 -5 T N 114.750 -6 V H 8.720 -6 V CA 58.970 -6 V HA 5.310 -6 V C 173.740 -6 V N 120.350 -7 F H 8.960 -7 F CA 55.370 -7 F HA 5.880 -7 F C 172.640 -7 F N 119.250 -8 F H 9.540 -8 F CA 53.470 -8 F HA 5.320 -8 F C 175.040 -8 F N 117.350 -9 D H 9.270 -9 D CA 54.870 -9 D HA 5.520 -9 D C 177.240 -9 D N 124.050 -10 I H 9.060 -10 I CA 58.170 -10 I HA 5.200 -10 I C 176.040 -10 I N 124.050 -11 A H 9.650 -11 A CA 50.970 -11 A HA 5.150 -11 A C 174.840 -11 A N 132.250 -12 V H 8.930 -12 V CA 60.570 -12 V HA 4.500 -12 V N 118.150 -13 D H 9.870 -13 D CA 54.970 -13 D HA 4.320 -13 D C 175.840 -14 G H 8.580 -14 G CA 45.470 -14 G HA2 4.190 -14 G C 173.740 -14 G HA3 3.410 -14 G N 101.450 -15 E H 8.060 -15 E CA 52.970 -15 E HA 4.780 -15 E N 123.250 -16 P CA 64.870 -16 P C 176.040 -17 L H 9.190 -17 L CA 55.670 -17 L HA 4.700 -17 L C 175.940 -17 L N 125.950 -18 G H 7.240 -18 G CA 45.370 -18 G HA2 4.210 -18 G C 170.040 -18 G HA3 3.950 -18 G N 101.950 -19 R H 8.390 -19 R CA 55.170 -19 R HA 5.630 -19 R C 175.040 -19 R N 120.750 -20 V H 9.390 -20 V CA 60.070 -20 V HA 4.580 -20 V C 173.840 -20 V N 126.650 -21 S H 8.780 -21 S CA 55.570 -21 S HA 5.530 -21 S C 173.740 -21 S N 120.350 -22 F H 9.490 -22 F CA 55.870 -22 F HA 5.210 -22 F C 175.440 -22 F N 118.850 -23 E H 8.710 -23 E CA 55.170 -23 E HA 4.700 -23 E C 174.640 -23 E N 122.950 -24 L H 8.160 -24 L CA 51.870 -24 L HA 4.710 -24 L C 177.140 -24 L N 122.250 -25 F H 8.910 -25 F CA 54.770 -25 F HA 5.130 -25 F C 176.540 -25 F N 124.450 -26 A H 8.470 -26 A CA 54.570 -26 A HA 3.750 -26 A N 128.850 -27 D H 8.970 -27 D CA 55.370 -27 D HA 4.270 -27 D C 176.940 -28 K H 7.540 -28 K CA 56.670 -28 K HA 4.560 -28 K C 176.840 -28 K N 117.750 -29 V H 8.360 -29 V CA 58.370 -29 V HA 4.410 -29 V N 114.750 -30 P CA 66.370 -30 P C 180.840 -31 K H 10.710 -31 K CA 60.570 -31 K HA 4.000 -31 K C 181.640 -31 K N 123.650 -32 T H 10.280 -32 T CA 67.370 -32 T HA 3.980 -32 T C 177.640 -32 T N 124.050 -33 A H 9.230 -33 A CA 56.070 -33 A HA 4.030 -33 A C 178.040 -33 A N 125.150 -34 E H 8.030 -34 E CA 58.070 -34 E HA 4.490 -34 E C 177.340 -34 E N 117.750 -35 N H 7.130 -35 N CA 56.870 -35 N HA 4.030 -35 N C 174.640 -35 N N 115.550 -36 F H 7.020 -36 F CA 61.570 -36 F HA 4.110 -36 F C 178.740 -36 F N 116.950 -37 R H 8.960 -37 R CA 60.570 -37 R C 177.940 -37 R N 120.750 -38 A H 8.670 -38 A CA 54.370 -38 A HA 4.040 -38 A C 182.340 -38 A N 118.850 -39 L H 8.220 -39 L CA 57.370 -39 L HA 3.750 -39 L C 179.440 -39 L N 120.750 -40 S H 7.910 -40 S CA 62.670 -40 S HA 4.440 -40 S C 174.440 -40 S N 119.250 -41 T H 7.990 -41 T CA 63.070 -41 T HA 4.270 -41 T C 178.140 -41 T N 108.050 -42 G H 7.580 -42 G CA 45.870 -42 G HA2 3.870 -42 G C 177.640 -42 G HA3 3.460 -42 G N 108.050 -43 E H 8.000 -43 E CA 58.670 -43 E C 176.440 -43 E N 118.150 -44 K H 9.130 -44 K CA 54.370 -44 K HA 4.280 -44 K C 176.540 -44 K N 118.150 -45 G H 7.940 -45 G CA 44.770 -45 G HA2 4.280 -45 G C 172.540 -45 G HA3 3.550 -45 G N 105.150 -46 F H 6.420 -46 F CA 54.170 -46 F HA 4.600 -46 F C 172.740 -46 F N 113.650 -47 G H 7.740 -47 G CA 45.670 -47 G HA2 4.340 -47 G C 171.540 -47 G HA3 2.500 -47 G N 104.350 -48 Y H 6.860 -48 Y CA 57.570 -48 Y HA 4.200 -48 Y C 177.940 -48 Y N 113.650 -49 K H 8.470 -49 K CA 61.270 -49 K C 177.440 -49 K N 124.850 -50 G H 9.520 -50 G CA 45.370 -50 G HA2 4.800 -50 G C 174.340 -50 G HA3 4.410 -50 G N 117.050 -51 S H 8.410 -51 S CA 59.170 -51 S HA 4.630 -51 S C 171.740 -51 S N 116.650 -52 C H 9.960 -52 C CA 56.070 -52 C HA 5.940 -52 C C 176.240 -52 C N 114.750 -53 F H 8.680 -53 F CA 58.170 -53 F HA 4.870 -53 F C 175.040 -53 F N 122.950 -54 H H 7.490 -54 H CA 57.470 -54 H HA 4.660 -54 H N 119.150 -55 R H 6.890 -55 R CA 55.070 -55 R HA 5.090 -55 R C 173.140 -56 I H 9.150 -56 I CA 61.670 -56 I HA 4.600 -56 I C 173.740 -56 I N 127.050 -57 I H 8.490 -57 I CA 57.670 -57 I HA 5.280 -57 I N 127.050 -58 P CA 62.970 -58 P C 177.640 -59 G H 9.830 -59 G CA 45.270 -59 G HA2 4.040 -59 G C 172.140 -59 G HA3 4.040 -59 G N 114.050 -60 F H 8.110 -60 F CA 56.570 -60 F HA 5.190 -60 F C 172.640 -60 F N 119.250 -61 M H 7.850 -61 M CA 54.770 -61 M HA 5.150 -61 M C 174.340 -61 M N 109.950 -62 C H 8.320 -62 C CA 57.770 -62 C HA 4.810 -62 C C 172.840 -62 C N 112.950 -63 Q H 9.330 -63 Q CA 54.770 -63 Q HA 5.130 -63 Q C 174.140 -63 Q N 127.450 -64 G H 7.470 -64 G CA 44.970 -64 G C 172.840 -64 G N 110.350 -65 G H 9.110 -65 G CA 46.870 -65 G C 175.440 -65 G N 105.150 -66 D H 9.990 -66 D CA 51.670 -66 D HA 4.250 -66 D C 176.440 -66 D N 124.050 -67 F H 6.730 -67 F CA 56.270 -67 F HA 4.610 -67 F C 174.140 -67 F N 115.850 -68 T H 7.250 -68 T CA 61.870 -68 T HA 4.620 -68 T C 175.740 -68 T N 108.450 -69 R H 8.700 -69 R CA 55.070 -69 R HA 4.380 -69 R C 176.240 -69 R N 121.850 -70 H H 6.580 -70 H CA 57.270 -70 H HA 4.420 -70 H C 174.240 -70 H N 111.050 -71 N H 7.440 -71 N CA 52.570 -71 N HA 4.510 -71 N C 175.740 -71 N N 112.150 -72 G H 9.660 -72 G CA 45.270 -72 G HA2 4.470 -72 G C 175.140 -72 G HA3 4.470 -72 G N 111.050 -73 T H 7.870 -73 T CA 62.370 -73 T HA 4.150 -73 T C 176.240 -73 T N 109.550 -74 G H 8.800 -74 G CA 45.270 -74 G HA2 4.460 -74 G C 175.140 -74 G HA3 3.450 -74 G N 113.650 -75 G H 8.090 -75 G CA 43.370 -75 G HA2 4.570 -75 G C 172.140 -75 G HA3 2.640 -75 G N 108.850 -76 K H 6.950 -76 K CA 56.070 -76 K HA 4.660 -76 K C 172.440 -76 K N 115.550 -77 S H 7.790 -77 S CA 57.170 -77 S HA 5.210 -77 S C 175.740 -77 S N 114.450 -78 I H 8.570 -78 I CA 63.770 -78 I HA 4.200 -78 I C 176.140 -78 I N 110.650 -79 Y H 8.080 -79 Y CA 56.470 -79 Y HA 4.660 -79 Y C 175.440 -79 Y N 120.750 -80 G H 7.120 -80 G CA 43.170 -80 G HA2 4.650 -80 G C 174.040 -80 G HA3 3.800 -80 G N 106.250 -81 E H 8.970 -81 E CA 60.670 -81 E HA 4.490 -81 E C 175.840 -81 E N 122.950 -82 K H 7.890 -82 K CA 53.970 -82 K HA 5.540 -82 K C 175.440 -82 K N 112.550 -83 F H 9.200 -83 F CA 56.070 -83 F HA 4.960 -83 F C 173.540 -83 F N 116.250 -84 E H 9.250 -84 E CA 56.670 -84 E HA 3.780 -84 E C 176.240 -84 E N 119.250 -85 D H 8.660 -85 D CA 54.670 -85 D HA 4.280 -85 D C 176.140 -85 D N 118.850 -86 E H 9.560 -86 E CA 60.470 -86 E C 176.240 -86 E N 131.850 -87 N H 7.070 -87 N CA 52.870 -87 N HA 4.120 -87 N C 170.640 -87 N N 106.650 -88 F H 8.330 -88 F CA 55.970 -88 F HA 5.960 -88 F C 177.640 -88 F N 112.550 -89 I H 8.310 -89 I CA 65.070 -89 I HA 3.740 -89 I C 177.640 -89 I N 119.650 -90 L H 7.790 -90 L CA 54.170 -90 L HA 4.450 -90 L C 176.240 -90 L N 117.350 -91 K H 8.090 -91 K CA 54.570 -91 K HA 4.600 -91 K N 118.850 -92 H H 10.580 -92 H CA 56.770 -92 H HA 4.340 -92 H C 177.640 -93 T H 7.240 -93 T CA 63.370 -93 T HA 4.000 -93 T C 175.440 -93 T N 109.950 -94 G H 7.540 -94 G CA 45.770 -94 G HA2 4.750 -94 G HA3 4.440 -94 G N 106.950 -95 P CA 62.870 -95 P C 177.040 -96 G H 9.240 -96 G CA 45.170 -96 G HA2 4.600 -96 G C 173.140 -96 G HA3 3.350 -96 G N 110.650 -97 I H 6.780 -97 I CA 59.670 -97 I HA 4.020 -97 I C 172.740 -97 I N 121.050 -98 L H 7.820 -98 L CA 53.470 -98 L HA 4.810 -98 L C 173.640 -98 L N 129.650 -99 S H 7.960 -99 S CA 54.570 -99 S HA 5.210 -99 S C 174.040 -99 S N 119.250 -100 M H 8.290 -100 M CA 53.970 -100 M HA 5.510 -100 M C 179.040 -100 M N 122.950 -101 A H 8.230 -101 A CA 51.870 -101 A HA 4.720 -101 A N 126.650 -102 N H 7.700 -102 N CA 53.870 -102 N HA 4.710 -102 N C 172.940 -103 A H 9.260 -103 A CA 50.570 -103 A HA 4.730 -103 A C 176.540 -103 A N 121.050 -104 G H 8.240 -104 G CA 43.570 -104 G HA2 4.680 -104 G HA3 3.720 -104 G N 108.050 -105 P CA 64.170 -105 P C 176.140 -106 N H 8.860 -106 N CA 54.470 -106 N HA 4.110 -106 N C 175.040 -106 N N 119.250 -107 T H 10.310 -107 T CA 60.370 -107 T HA 4.440 -107 T C 173.540 -107 T N 110.350 -108 N H 7.430 -108 N CA 55.970 -108 N HA 4.200 -108 N C 174.040 -108 N N 120.350 -109 G H 9.150 -109 G CA 45.970 -109 G HA2 4.620 -109 G C 171.040 -109 G HA3 4.620 -109 G N 110.650 -110 S H 8.770 -110 S CA 57.570 -110 S HA 4.780 -110 S C 175.940 -110 S N 117.050 -111 Q H 8.420 -111 Q CA 58.370 -111 Q HA 4.290 -111 Q C 176.140 -111 Q N 124.850 -112 F H 8.170 -112 F CA 55.470 -112 F HA 6.050 -112 F C 172.040 -112 F N 117.350 -113 F H 9.830 -113 F CA 55.170 -113 F HA 5.850 -113 F C 172.740 -113 F N 114.750 -114 I H 9.030 -114 I CA 59.170 -114 I HA 4.860 -114 I C 177.340 -114 I N 117.350 -115 C H 9.500 -115 C CA 61.570 -115 C HA 4.580 -115 C C 176.540 -115 C N 124.450 -116 T H 9.050 -116 T CA 60.770 -116 T HA 4.400 -116 T C 172.540 -116 T N 115.550 -117 A H 7.620 -117 A CA 50.870 -117 A HA 4.370 -117 A C 175.140 -117 A N 122.250 -118 K H 8.730 -118 K CA 57.770 -118 K HA 3.790 -118 K C 176.240 -118 K N 119.650 -119 T H 7.380 -119 T CA 57.170 -119 T HA 3.550 -119 T C 175.140 -119 T N 117.750 -120 E H 9.090 -120 E CA 59.470 -120 E HA 5.190 -120 E C 177.240 -120 E N 124.450 -121 W H 7.310 -121 W CA 60.170 -121 W HA 4.720 -121 W C 176.140 -121 W N 118.150 -122 L H 7.060 -122 L CA 54.470 -122 L HA 4.320 -122 L C 177.140 -122 L N 120.750 -123 D H 7.590 -123 D CA 55.870 -123 D HA 5.180 -123 D C 178.140 -123 D N 122.250 -124 G H 9.580 -124 G CA 45.170 -124 G C 172.140 -124 G N 111.050 -125 K H 7.590 -125 K CA 56.370 -125 K HA 4.060 -125 K C 175.040 -125 K N 114.450 -126 H H 7.440 -126 H CA 55.170 -126 H HA 4.800 -126 H C 173.840 -126 H N 120.350 -127 V H 8.250 -127 V CA 63.870 -127 V HA 4.240 -127 V C 174.740 -127 V N 124.450 -128 V H 9.450 -128 V CA 63.370 -128 V HA 3.980 -128 V C 175.040 -128 V N 132.950 -129 F H 8.120 -129 F CA 56.070 -129 F HA 5.240 -129 F C 172.740 -129 F N 117.050 -130 G H 7.370 -130 G CA 46.670 -130 G HA2 3.080 -130 G C 170.740 -130 G HA3 3.080 -130 G N 110.350 -131 K H 8.300 -131 K CA 54.970 -131 K HA 5.160 -131 K C 175.040 -131 K N 114.750 -132 V H 9.010 -132 V CA 64.170 -132 V C 175.440 -132 V N 123.650 -133 K H 9.450 -133 K CA 56.870 -133 K HA 4.420 -133 K C 175.440 -133 K N 131.450 -134 E H 7.540 -134 E CA 55.470 -134 E HA 4.550 -134 E C 174.940 -134 E N 118.050 -135 G H 8.700 -135 G CA 46.570 -135 G HA2 4.800 -135 G C 177.140 -135 G HA3 3.970 -135 G N 107.750 -136 M H 8.880 -136 M CA 56.970 -136 M HA 4.460 -136 M C 177.640 -136 M N 123.250 -137 N H 8.920 -137 N CA 56.170 -137 N HA 4.440 -137 N C 177.440 -137 N N 114.050 -138 I H 7.650 -138 I CA 61.570 -138 I HA 3.750 -138 I C 177.640 -138 I N 124.050 -139 V H 7.280 -139 V CA 66.170 -139 V HA 3.860 -139 V C 178.040 -139 V N 121.850 -140 E H 8.310 -140 E CA 59.370 -140 E HA 4.670 -140 E C 179.340 -140 E N 117.750 -141 A H 7.510 -141 A CA 54.970 -141 A HA 4.090 -141 A C 180.540 -141 A N 121.050 -142 M H 8.310 -142 M CA 59.770 -142 M HA 3.960 -142 M C 177.840 -142 M N 116.950 -143 E H 7.890 -143 E CA 59.170 -143 E HA 3.740 -143 E C 177.940 -143 E N 116.250 -144 R H 7.010 -144 R CA 57.770 -144 R HA 3.920 -144 R C 177.240 -144 R N 114.450 -145 F H 7.630 -145 F CA 58.170 -145 F HA 4.790 -145 F C 175.840 -145 F N 115.150 -146 G H 7.570 -146 G CA 44.170 -146 G HA2 4.590 -146 G C 171.840 -146 G HA3 3.610 -146 G N 104.750 -147 S H 8.210 -147 S CA 58.270 -147 S HA 4.800 -147 S C 175.440 -147 S N 109.550 -148 R H 8.930 -148 R CA 59.870 -148 R C 176.840 -148 R N 120.350 -149 N H 7.870 -149 N CA 52.570 -149 N HA 4.830 -149 N C 176.840 -149 N N 111.050 -150 G H 8.070 -150 G CA 45.070 -150 G HA2 4.170 -150 G C 173.340 -150 G HA3 4.000 -150 G N 110.650 -151 K H 7.560 -151 K CA 57.270 -151 K HA 4.400 -151 K C 178.640 -151 K N 119.650 -152 T H 8.880 -152 T CA 59.970 -152 T HA 5.570 -152 T C 176.040 -152 T N 117.050 -153 S H 9.470 -153 S CA 59.170 -153 S HA 4.420 -153 S C 174.640 -153 S N 117.750 -154 K H 7.540 -154 K CA 54.770 -154 K HA 4.530 -154 K C 174.440 -154 K N 118.850 -155 K H 8.800 -155 K CA 56.670 -155 K HA 4.300 -155 K C 176.140 -155 K N 121.450 -156 I H 9.630 -156 I CA 59.270 -156 I HA 5.080 -156 I C 176.440 -156 I N 134.050 -157 T H 9.230 -157 T CA 59.570 -157 T HA 5.300 -157 T C 173.640 -157 T N 117.350 -158 I H 8.580 -158 I CA 60.970 -158 I HA 4.220 -158 I C 174.640 -158 I N 121.450 -159 A H 8.860 -159 A CA 54.370 -159 A HA 4.120 -159 A C 178.540 -159 A N 132.250 -160 D H 8.060 -160 D CA 52.870 -160 D HA 4.870 -160 D C 172.840 -160 D N 111.050 -161 C H 8.590 -161 C CA 55.470 -161 C HA 4.530 -161 C C 172.540 -161 C N 115.850 -162 G H 6.850 -162 G CA 45.570 -162 G HA2 3.510 -162 G HA3 3.510 -162 G N 104.350 -163 Q H 9.090 -163 Q HA 5.050 -164 L H 8.590 -164 L HA 4.620 -165 E H 8.150 -165 E HA 4.150 - -S2 -22 0.871282932023 F -28 0.674424604933 K -42 0.859854694003 G -47 0.9007108942 G -72 0.82585387383 G -81 0.848649250519 E -116 0.802724753459 T -140 0.912916087075 E -151 0.802393416326 K - -pH -6.50 diff --git a/train_model/shifts/A055_bmr4831.tab b/train_model/shifts/A055_bmr4831.tab deleted file mode 100644 index b94970e..0000000 --- a/train_model/shifts/A055_bmr4831.tab +++ /dev/null @@ -1,648 +0,0 @@ -DATA SEQUENCE KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTEATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKKIVSDGNGMNAWVAWRNRCKGTDVQAWIRGCRL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 K C 171.210 -1 K CA 55.300 -1 K CB 34.000 -2 V C 177.010 -2 V CA 61.500 -2 V CB 31.600 -2 V N 127.530 -3 F C 176.710 -3 F CA 59.000 -3 F CB 41.900 -3 F N 127.610 -4 G C 174.310 -4 G CA 44.200 -4 G N 104.670 -5 R C 177.210 -5 R CA 60.400 -5 R CB 30.800 -5 R N 122.730 -6 C C 177.610 -6 C CA 54.600 -6 C CB 33.500 -6 C N 114.650 -7 E C 179.510 -7 E CA 58.900 -7 E CB 29.300 -7 E N 125.110 -8 L C 178.010 -8 L CA 56.900 -8 L CB 40.000 -8 L N 120.370 -9 A C 178.310 -9 A CA 55.700 -9 A CB 18.900 -9 A N 121.370 -10 A C 179.710 -10 A CA 55.100 -10 A CB 18.000 -10 A N 118.210 -11 A C 180.710 -11 A CA 55.100 -11 A CB 18.100 -11 A N 121.370 -12 M C 177.510 -12 M CA 61.200 -12 M CB 32.900 -12 M N 118.470 -13 K C 180.610 -13 K CA 59.300 -13 K CB 32.400 -13 K N 121.870 -14 R C 177.010 -14 R CA 58.800 -14 R CB 29.500 -14 R N 119.950 -15 H C 174.010 -15 H CA 56.000 -15 H CB 28.600 -15 H N 112.290 -16 G C 175.610 -16 G CA 47.400 -16 G N 105.950 -17 L C 177.310 -17 L CA 55.000 -17 L CB 41.000 -17 L N 115.050 -18 D C 176.610 -18 D CA 56.200 -18 D CB 41.000 -18 D N 117.730 -19 N C 176.810 -19 N CA 55.000 -19 N CB 37.000 -19 N N 122.990 -19 N ND2 111.550 -20 Y C 176.710 -20 Y CA 61.800 -20 Y CB 38.300 -20 Y N 125.110 -21 R C 174.710 -21 R CA 56.100 -21 R CB 27.300 -21 R N 125.910 -22 G C 174.510 -22 G CA 45.000 -22 G N 101.690 -23 Y C 176.310 -23 Y CA 58.200 -23 Y CB 38.600 -23 Y N 119.010 -24 S C 176.110 -24 S CA 58.800 -24 S CB 64.100 -24 S N 121.770 -25 L C 177.810 -25 L CA 58.600 -25 L CB 43.400 -25 L N 121.490 -26 G C 175.810 -26 G CA 48.100 -26 G N 104.830 -27 N C 176.010 -27 N CA 58.900 -27 N N 116.810 -27 N ND2 117.730 -28 W C 177.410 -28 W CA 58.900 -28 W CB 29.400 -28 W N 120.070 -28 W NE1 129.280 -29 V C 177.010 -29 V CA 66.700 -29 V CB 31.500 -29 V N 118.590 -30 C C 175.310 -30 C CA 60.000 -30 C CB 42.000 -30 C N 118.230 -31 A C 178.110 -31 A CA 55.500 -31 A CB 17.200 -31 A N 118.870 -32 A C 179.010 -32 A CA 54.900 -32 A CB 19.000 -32 A N 116.990 -33 K C 178.610 -33 K CA 58.600 -33 K CB 29.500 -33 K N 119.630 -34 F C 176.810 -34 F CA 60.900 -34 F CB 39.300 -34 F N 114.090 -35 E C 176.410 -35 E CA 57.900 -35 E CB 27.200 -35 E N 116.790 -36 S C 176.810 -36 S CA 58.100 -36 S CB 67.200 -36 S N 108.450 -37 N C 174.610 -37 N CA 54.200 -37 N CB 37.700 -37 N N 125.470 -37 N ND2 110.320 -38 F C 173.010 -38 F CA 56.700 -38 F CB 37.500 -38 F N 104.850 -39 N C 176.710 -39 N CA 51.900 -39 N CB 39.500 -39 N N 117.530 -39 N ND2 111.890 -40 T C 175.210 -40 T CA 64.400 -40 T CB 69.600 -40 T N 114.990 -41 E C 175.310 -41 E CA 54.700 -41 E CB 28.900 -41 E N 115.510 -42 A C 176.710 -42 A CA 53.500 -42 A CB 19.200 -42 A N 122.150 -43 T C 175.010 -43 T CA 60.200 -43 T CB 73.000 -43 T N 114.650 -44 N C 172.910 -44 N CA 52.900 -44 N CB 42.900 -44 N N 119.610 -44 N ND2 111.130 -45 R C 175.310 -45 R CA 56.200 -45 R CB 30.500 -45 R N 126.010 -46 N C 177.210 -46 N CA 52.600 -46 N CB 40.900 -46 N N 121.490 -46 N ND2 113.520 -47 T C 174.910 -47 T CA 64.600 -47 T CB 68.900 -47 T N 113.910 -48 D C 177.010 -48 D CA 53.500 -48 D CB 39.900 -48 D N 118.030 -49 G C 173.810 -49 G CA 45.200 -49 G N 107.610 -50 S C 172.010 -50 S CA 57.900 -50 S CB 66.000 -50 S N 115.950 -51 T C 171.210 -51 T CA 62.400 -51 T CB 72.000 -51 T N 117.410 -52 D C 175.910 -52 D CA 52.400 -52 D CB 42.000 -52 D N 124.030 -53 Y C 178.010 -53 Y CA 59.500 -53 Y CB 42.800 -53 Y N 118.390 -54 G C 176.710 -54 G CA 46.400 -54 G N 111.410 -55 I C 175.310 -55 I CA 61.400 -55 I CB 40.000 -55 I N 120.830 -56 L C 174.110 -56 L CA 53.000 -56 L CB 42.300 -56 L N 118.850 -57 Q C 173.010 -57 Q CA 55.100 -57 Q N 114.510 -57 Q NE2 115.360 -58 I C 177.210 -58 I CA 62.600 -58 I CB 32.400 -58 I N 120.910 -59 N C 177.410 -59 N CA 56.400 -59 N CB 44.000 -59 N N 127.030 -59 N ND2 114.740 -60 S C 174.810 -60 S CA 60.900 -60 S CB 65.200 -60 S N 119.370 -61 R C 176.910 -61 R CA 58.400 -61 R N 123.070 -62 W C 177.010 -62 W CA 57.400 -62 W N 114.270 -62 W NE1 128.900 -63 W C 174.810 -63 W CA 58.800 -63 W N 114.150 -63 W NE1 127.740 -64 C C 171.910 -64 C CA 52.900 -64 C CB 45.800 -64 C N 111.530 -65 N C 176.410 -65 N CA 51.300 -65 N CB 40.500 -65 N N 117.750 -65 N ND2 113.210 -66 D C 171.710 -66 D CA 52.100 -66 D CB 40.700 -66 D N 129.690 -67 G C 174.110 -67 G CA 46.500 -67 G N 108.510 -68 R C 175.010 -68 R CA 55.100 -68 R CB 31.500 -68 R N 117.050 -69 T CA 60.100 -69 T CB 70.000 -69 T N 119.310 -70 P C 177.210 -70 P CA 63.300 -70 P CB 31.500 -71 G C 174.110 -71 G CA 45.900 -71 G N 110.250 -72 S C 176.510 -72 S CA 58.200 -72 S CB 63.900 -72 S N 111.850 -73 R C 176.210 -73 R CA 55.700 -73 R N 124.010 -74 N C 177.110 -74 N CA 52.300 -74 N CB 37.400 -74 N N 115.090 -74 N ND2 105.240 -75 L C 180.110 -75 L CA 58.400 -75 L CB 41.700 -75 L N 118.210 -76 C C 173.010 -76 C CA 55.900 -76 C CB 39.800 -76 C N 112.950 -77 N C 173.310 -77 N CA 53.500 -77 N CB 36.800 -77 N N 120.090 -77 N ND2 111.590 -78 I CA 56.700 -78 I CB 42.700 -78 I N 116.710 -79 P C 179.110 -79 P CA 61.100 -79 P CB 31.100 -80 C C 176.310 -80 C CA 56.800 -80 C CB 37.600 -80 C N 122.890 -81 S C 177.110 -81 S CA 60.900 -81 S CB 63.800 -81 S N 112.770 -82 A C 179.010 -82 A CA 54.000 -82 A CB 18.100 -82 A N 124.910 -83 L C 176.110 -83 L CA 54.300 -83 L CB 40.100 -83 L N 114.550 -84 L C 176.210 -84 L CA 53.100 -84 L CB 41.200 -84 L N 117.850 -85 S C 173.810 -85 S CA 57.100 -85 S CB 64.200 -85 S N 112.750 -86 S C 173.510 -86 S CA 60.700 -86 S CB 63.200 -86 S N 118.170 -87 D C 177.610 -87 D CA 52.600 -87 D CB 41.500 -87 D N 119.930 -88 I C 175.610 -88 I CA 62.000 -88 I CB 38.400 -88 I N 118.090 -89 T C 175.010 -89 T CA 68.800 -89 T CB 68.100 -89 T N 119.730 -90 A C 180.710 -90 A CA 55.800 -90 A CB 17.600 -90 A N 121.670 -91 S C 175.110 -91 S CA 63.500 -91 S CB 63.000 -91 S N 114.890 -92 V C 176.510 -92 V CA 66.800 -92 V CB 30.200 -92 V N 120.410 -93 N C 178.410 -93 N CA 55.900 -93 N CB 36.700 -93 N N 118.190 -93 N ND2 111.260 -94 C C 175.210 -94 C CA 55.700 -94 C N 117.150 -95 A C 178.810 -95 A CA 55.600 -95 A CB 18.300 -95 A N 122.710 -96 K C 178.610 -96 K CA 60.200 -96 K CB 32.600 -96 K N 114.790 -97 K C 178.510 -97 K CA 59.300 -97 K CB 31.700 -97 K N 120.790 -98 I C 179.210 -98 I CA 65.300 -98 I CB 37.200 -98 I N 120.930 -99 V C 176.010 -99 V CA 63.700 -99 V CB 32.000 -99 V N 115.950 -100 S C 174.410 -100 S CA 60.200 -100 S CB 63.600 -100 S N 115.190 -101 D C 176.310 -101 D CA 54.300 -101 D CB 40.400 -101 D N 119.790 -102 G C 174.410 -102 G CA 46.000 -102 G N 107.170 -103 N C 176.110 -103 N CA 52.600 -103 N CB 38.500 -103 N N 117.750 -103 N ND2 112.480 -104 G C 174.810 -104 G CA 46.700 -104 G N 107.430 -105 M C 174.910 -105 M CA 57.600 -105 M N 119.030 -106 N C 174.210 -106 N CA 55.900 -106 N CB 38.500 -106 N N 114.490 -106 N ND2 113.810 -107 A C 177.410 -107 A CA 53.700 -107 A CB 18.300 -107 A N 118.470 -108 W C 176.310 -108 W CA 60.000 -108 W CB 27.900 -108 W N 117.790 -108 W NE1 129.670 -109 V C 176.210 -109 V CA 66.400 -109 V CB 31.000 -109 V N 128.250 -110 A C 180.510 -110 A CA 54.900 -110 A CB 18.800 -110 A N 118.310 -111 W C 178.310 -111 W CA 61.700 -111 W CB 28.100 -111 W N 114.510 -111 W NE1 129.680 -112 R C 176.910 -112 R CA 59.900 -112 R CB 30.400 -112 R N 121.110 -113 N C 176.810 -113 N CA 54.500 -113 N CB 38.800 -113 N N 112.450 -113 N ND2 114.620 -114 R C 175.510 -114 R CA 54.600 -114 R CB 31.200 -114 R N 113.710 -115 C C 175.110 -115 C CA 54.700 -115 C CB 45.300 -115 C N 113.150 -116 K C 176.710 -116 K CA 58.100 -116 K CB 31.300 -116 K N 123.650 -117 G C 174.210 -117 G CA 45.700 -117 G N 114.130 -118 T C 174.510 -118 T CA 60.200 -118 T CB 72.100 -118 T N 109.730 -119 D C 177.910 -119 D CA 52.600 -119 D N 117.690 -120 V C 177.610 -120 V CA 64.200 -120 V CB 31.300 -120 V N 120.130 -121 Q C 178.410 -121 Q CA 57.800 -121 Q CB 27.700 -121 Q N 120.810 -122 A C 179.610 -122 A CA 54.900 -122 A CB 18.300 -122 A N 121.630 -123 W C 177.310 -123 W CA 59.900 -123 W CB 28.400 -123 W N 114.010 -123 W NE1 129.530 -124 I C 175.710 -124 I CA 59.700 -124 I CB 38.300 -124 I N 108.410 -125 R C 177.310 -125 R CA 58.200 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S -37 0.864261528629 N -38 0.871519761332 F -39 0.839407359722 N -40 0.810006720553 T -41 0.786926326844 E -42 0.795129456451 A -43 0.80741040004 T -44 0.806593951264 N -45 0.782042566493 R -46 0.768538802381 N -47 0.744643003936 T -48 0.751062659862 D -49 0.765077843409 G -50 0.808568988413 S -51 0.837812313247 T -52 0.849595923463 D -53 0.839633100638 Y -54 0.839564381664 G -55 0.848008471196 I -56 0.876106014465 L -57 0.895565031739 Q -58 0.898430531248 I -59 0.886987572978 N -60 0.86909553904 S -61 0.881813799309 R -62 0.911200333727 W -63 0.947523950781 W -64 0.955540127481 C -65 0.918414676945 N -66 0.879265006321 D -67 0.787750137896 G -68 0.734544913295 R -69 0.647588454525 T -70 0.626611148357 P -71 0.596708504365 G -72 0.647994459241 S -73 0.710822246552 R -74 0.823062083063 N -75 0.883489684845 L -76 0.911928851501 C -77 0.899073159221 N -78 0.90225435991 I -79 0.90161498287 P -80 0.90726472137 C -81 0.888348173534 S -82 0.868477626116 A -83 0.852714087618 L -84 0.839988695843 L -85 0.828691424138 S -86 0.809334160697 S -87 0.82622088723 D -88 0.85346264211 I -89 0.902091703121 T -90 0.91189874898 A -91 0.913575751387 S -92 0.904536502748 V -93 0.901216273617 N -94 0.896120434537 C -95 0.895080260339 A -96 0.899908953318 K -97 0.896698326088 K -98 0.881008449052 I -99 0.82523934831 V -100 0.762796317022 S -101 0.687509333295 D -102 0.610912982564 G -103 0.603934677247 N -104 0.651595160454 G -105 0.754545023894 M -106 0.808434212803 N -107 0.823655722082 A -108 0.850662483831 W -109 0.883434850067 V -110 0.908897284773 A -111 0.908182160951 W -112 0.886539889397 R -113 0.889146675922 N -114 0.895791581237 R -115 0.911228835251 C -116 0.841227040332 K -117 0.800332961361 G -118 0.771749918333 T -119 0.808397704844 D -120 0.836882703873 V -121 0.866652406735 Q -122 0.877962276129 A -123 0.8702870337 W -124 0.843112126747 I -125 0.828424474832 R -126 0.817252547392 G -127 0.812932440485 C -128 0.721380698826 R -129 0.682779370296 L - -pH -6.50 diff --git a/train_model/shifts/A056_bmr6250.tab b/train_model/shifts/A056_bmr6250.tab deleted file mode 100644 index c7d3ffa..0000000 --- a/train_model/shifts/A056_bmr6250.tab +++ /dev/null @@ -1,542 +0,0 @@ -DATA SEQUENCE TSTKKLHKEATLIKAIDGDTVKLMYKGQMTFRLDTETKHKKGVEKYGEAATKKMVENAKKIEVEFDKGQRTDKYGRWLAYYADGKMALGAYVYKNNTH - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -2 T H 8.640 -2 T N 114.860 -2 T CA 61.900 -2 T CB 69.800 -2 T HA 4.400 -2 T HB 4.190 -3 S H 8.550 -3 S N 118.560 -3 S CA 58.000 -3 S CB 63.900 -3 S HA 4.560 -3 S HB2 3.890 -3 S HB3 3.890 -4 T H 8.340 -4 T N 116.660 -4 T CA 61.900 -4 T CB 69.500 -5 K H 8.320 -5 K N 123.860 -5 K CA 56.300 -5 K CB 33.100 -5 K HA 4.300 -5 K HB2 1.760 -5 K HB3 1.760 -6 K H 8.350 -6 K N 122.860 -6 K CA 56.200 -6 K CB 33.000 -6 K HA 4.260 -6 K HB2 1.750 -6 K HB3 1.750 -7 L H 8.210 -7 L N 122.760 -7 L CA 54.200 -7 L CB 42.900 -7 L HA 4.430 -7 L HB2 1.390 -7 L HB3 1.680 -8 H H 8.590 -8 H N 117.860 -8 H CA 54.500 -8 H CB 30.600 -8 H HA 4.840 -8 H HB2 3.230 -8 H HB3 3.100 -9 K H 8.460 -9 K N 122.660 -9 K CA 56.800 -9 K CB 33.700 -9 K HA 4.400 -9 K HB2 1.450 -9 K HB3 1.450 -10 E H 9.020 -10 E HA 5.030 -12 A H 8.120 -12 A N 120.060 -12 A CA 51.500 -12 A CB 24.600 -12 A HA 4.970 -12 A HB 1.360 -13 T H 8.210 -13 T N 109.160 -13 T CA 60.500 -13 T CB 71.300 -13 T HA 4.700 -13 T HB 4.100 -14 L H 9.210 -14 L N 125.160 -14 L CA 56.800 -14 L CB 43.000 -14 L HA 4.140 -14 L HB2 1.140 -14 L HB3 1.130 -15 I H 8.470 -15 I N 125.360 -15 I CB 38.900 -15 I CA 64.000 -15 I HA 4.210 -15 I HB 1.340 -16 K H 8.050 -16 K N 114.760 -16 K CA 56.400 -16 K CB 36.100 -16 K HA 4.370 -16 K HB2 1.810 -16 K HB3 1.810 -17 A H 9.600 -17 A N 130.260 -17 A CA 52.100 -17 A CB 18.100 -17 A HA 4.520 -17 A HB 1.390 -18 I H 8.080 -18 I N 124.960 -18 I CB 38.300 -18 I CA 63.200 -18 I HA 3.980 -18 I HB 1.540 -19 D H 8.240 -19 D N 117.960 -19 D CA 53.900 -19 D HA 4.520 -20 G H 8.580 -20 G N 103.560 -20 G CA 47.400 -20 G HA2 3.680 -20 G HA3 3.520 -21 D H 7.990 -21 D N 112.060 -21 D CA 52.000 -21 D CB 42.100 -21 D HA 4.920 -21 D HB2 2.910 -21 D HB3 2.300 -22 T H 7.600 -22 T N 115.660 -22 T CA 62.300 -22 T CB 69.600 -22 T HA 5.450 -22 T HB 3.760 -23 V H 9.130 -23 V N 121.960 -23 V CA 60.500 -23 V CB 36.300 -23 V HA 4.570 -23 V HB 1.860 -24 K H 9.350 -24 K N 127.360 -24 K CA 55.600 -24 K CB 34.900 -24 K HA 5.450 -25 L H 9.460 -25 L N 126.660 -25 L CA 53.000 -25 L CB 45.900 -25 L HA 5.220 -26 M H 9.630 -26 M N 121.960 -26 M CA 54.400 -26 M CB 31.800 -26 M HA 4.840 -27 Y H 9.080 -27 Y N 130.360 -27 Y CA 56.800 -27 Y CB 41.000 -27 Y HA 4.930 -27 Y HB2 3.200 -27 Y HB3 2.680 -28 K H 9.300 -28 K N 127.260 -28 K CA 56.900 -28 K HA 3.550 -29 G H 8.400 -29 G N 101.960 -29 G CA 45.500 -29 G HA2 4.100 -29 G HA3 3.530 -30 Q H 7.980 -30 Q HA 5.010 -30 Q HB2 2.110 -30 Q HB3 2.110 -32 M H 9.440 -32 M N 126.060 -32 M CA 55.300 -32 M CB 38.800 -32 M HA 4.510 -32 M HB2 1.620 -32 M HB3 1.260 -33 T H 9.010 -33 T N 119.160 -33 T CA 63.000 -33 T CB 67.900 -33 T HA 4.550 -33 T HB 3.940 -34 F H 9.060 -34 F N 125.160 -34 F CA 56.700 -34 F CB 42.000 -34 F HA 5.400 -34 F HB2 2.680 -34 F HB3 2.680 -35 R H 9.190 -35 R N 122.560 -35 R CA 52.400 -35 R HA 5.480 -36 L H 8.940 -40 D H 8.460 -40 D N 123.160 -40 D CB 41.600 -40 D CA 54.300 -41 T H 8.150 -43 E H 8.470 -43 E N 118.260 -43 E CA 57.000 -43 E CB 29.700 -43 E HA 4.280 -43 E HB2 2.060 -43 E HB3 2.060 -44 T H 7.940 -44 T N 114.460 -44 T CA 61.900 -44 T CB 69.500 -44 T HA 4.280 -45 K H 8.210 -45 K N 122.560 -45 K CA 56.200 -45 K CB 32.900 -45 K HA 4.230 -45 K HB2 1.680 -45 K HB3 1.680 -46 H H 8.370 -46 H HA 4.980 -48 K H 8.550 -48 K N 121.760 -48 K CA 56.300 -48 K CB 33.300 -48 K HA 4.290 -48 K HB2 1.780 -48 K HB3 1.780 -49 K H 8.360 -49 K N 121.660 -49 K CA 56.300 -49 K HA 4.330 -49 K HB2 1.780 -49 K HB3 1.780 -50 G H 8.480 -50 G N 110.460 -50 G CA 45.300 -50 G HA2 3.970 -50 G HA3 3.970 -51 V H 8.060 -51 V N 118.760 -51 V CA 62.200 -51 V CB 32.800 -51 V HA 4.120 -51 V HB 2.080 -52 E H 8.540 -52 E N 124.460 -52 E CA 56.400 -52 E CB 30.100 -52 E HA 4.240 -52 E HB2 1.920 -52 E HB3 1.920 -53 K H 8.250 -53 K N 121.760 -53 K CA 56.300 -53 K CB 33.300 -53 K HB2 1.630 -53 K HB3 1.630 -53 K HA 4.230 -54 Y H 8.220 -54 Y N 120.460 -54 Y CA 57.400 -54 Y HA 4.630 -55 G H 8.490 -55 G HA2 3.940 -55 G HA3 3.940 -57 E H 8.670 -57 E N 120.060 -57 E CA 56.800 -57 E CB 29.500 -57 E HA 4.240 -57 E HB2 1.980 -57 E HB3 1.980 -58 A H 8.220 -58 A HB 1.390 -60 A H 7.990 -60 A HA 4.070 -60 A HB 1.490 -62 T H 8.680 -62 T N 118.860 -62 T CA 67.200 -62 T CB 68.400 -62 T HA 4.060 -63 K H 7.710 -63 K N 119.660 -63 K CA 60.100 -63 K CB 33.300 -63 K HB2 1.740 -63 K HB3 1.740 -63 K HA 3.560 -64 K H 7.660 -64 K N 116.860 -64 K CA 59.100 -64 K CB 32.100 -64 K HA 3.940 -64 K HB2 1.740 -64 K HB3 1.740 -65 M H 7.740 -65 M N 116.260 -66 V H 8.060 -66 V N 109.060 -67 E H 8.610 -67 E N 120.260 -67 E CA 59.100 -67 E CB 29.200 -67 E HA 3.930 -68 N H 7.480 -68 N N 113.160 -68 N CA 53.300 -68 N CB 39.200 -68 N HA 4.680 -68 N HB2 2.790 -68 N HB3 2.790 -69 A H 6.760 -69 A N 121.360 -69 A CA 51.500 -69 A CB 19.500 -69 A HA 4.480 -69 A HB 1.350 -70 K H 10.120 -70 K N 125.360 -70 K CA 57.900 -70 K CB 32.300 -70 K HA 4.370 -71 K H 8.970 -71 K N 121.360 -71 K CA 55.400 -71 K CB 35.500 -71 K HA 4.630 -71 K HB2 1.840 -71 K HB3 1.700 -72 I H 9.050 -72 I N 128.560 -72 I CA 58.500 -72 I CB 38.400 -72 I HA 5.280 -73 E H 8.830 -73 E N 123.160 -73 E CA 53.800 -73 E CB 36.200 -73 E HA 5.280 -74 V H 9.760 -74 V N 118.160 -74 V CA 59.000 -74 V CB 36.100 -74 V HA 5.230 -74 V HB 1.310 -75 E H 8.940 -75 E N 126.060 -75 E CA 54.900 -75 E CB 34.600 -75 E HA 5.030 -76 F H 8.730 -76 F N 122.160 -76 F CA 56.300 -76 F CB 41.600 -77 D H 9.120 -77 D N 120.060 -77 D CA 53.100 -77 D CB 41.600 -77 D HA 4.620 -77 D HB2 3.010 -77 D HB3 2.660 -78 K H 8.750 -78 K N 128.160 -78 K CA 58.200 -78 K HA 4.170 -78 K HB2 1.880 -78 K HB3 1.740 -79 G H 8.770 -79 G N 107.160 -79 G CA 45.000 -79 G HA2 4.390 -79 G HA3 3.720 -80 Q H 7.300 -80 Q N 117.760 -80 Q CA 55.300 -80 Q CB 30.700 -80 Q HA 4.430 -81 R H 8.420 -81 R N 120.060 -81 R CA 55.200 -81 R CB 30.600 -81 R HA 4.440 -81 R HB2 1.750 -81 R HB3 1.750 -82 T H 7.840 -82 T N 114.560 -82 T CA 61.100 -82 T CB 70.500 -82 T HA 4.020 -82 T HB 3.540 -83 D H 7.760 -83 D N 118.260 -83 D CA 52.800 -83 D CB 41.000 -83 D HA 4.540 -84 K H 8.280 -84 K N 116.460 -84 K CA 58.200 -84 K CB 31.700 -84 K HA 3.960 -84 K HB2 1.610 -84 K HB3 1.400 -85 Y H 7.860 -85 Y N 118.260 -85 Y CA 56.700 -85 Y HA 4.600 -85 Y HB2 3.340 -85 Y HB3 2.660 -86 G H 8.180 -86 G N 109.060 -86 G CA 45.500 -86 G HA2 3.500 -86 G HA3 3.500 -87 R H 8.260 -87 R N 118.360 -87 R CA 55.700 -87 R CB 31.700 -87 R HA 4.520 -87 R HB2 3.000 -87 R HB3 3.000 -88 W H 8.240 -88 W N 123.260 -88 W CB 30.500 -88 W CA 55.800 -88 W HA 4.250 -88 W HE1 9.890 -88 W NE1 130.600 -89 L H 9.490 -89 L N 127.260 -89 L CA 55.700 -89 L CB 42.200 -89 L HA 5.080 -90 A H 8.910 -90 A N 123.460 -90 A CA 51.700 -90 A CB 26.400 -90 A HB 1.200 -90 A HA 4.970 -91 Y H 8.900 -91 Y HA 4.690 -93 Y H 9.520 -93 Y N 125.660 -93 Y CA 56.200 -93 Y CB 41.300 -93 Y HA 5.090 -94 A H 9.320 -94 A N 125.660 -94 A CB 21.200 -94 A CA 49.700 -94 A HA 4.990 -94 A HB 1.160 -95 D H 9.790 -95 D N 127.060 -95 D CA 56.300 -95 D HA 4.420 -96 G H 9.430 -96 G N 103.060 -96 G CA 45.300 -96 G HA2 4.230 -96 G HA3 3.690 -97 K H 7.870 -97 K N 120.960 -97 K CA 54.300 -97 K CB 33.300 -97 K HA 4.660 -97 K HB2 1.910 -97 K HB3 1.800 -98 M H 9.320 -98 M HA 5.000 -102 A H 7.620 -102 A N 122.260 -102 A CA 54.900 -102 A CB 18.700 -102 A HA 4.130 -102 A HB 1.690 -103 L H 8.150 -107 G H 7.920 -107 G HA2 3.880 -107 G HA3 3.880 -112 A H 8.320 -112 A N 127.360 -112 A CA 52.100 -112 A CB 19.200 -112 A HA 4.320 -112 A HB 1.300 -113 Y H 8.120 -113 Y N 120.060 -113 Y CA 57.900 -113 Y CB 39.300 -113 Y HA 4.290 -114 V H 7.920 -114 V N 123.260 -114 V CA 61.800 -114 V CB 33.300 -114 V HA 4.000 -114 V HB 1.880 -115 Y H 8.320 -115 Y N 125.560 -115 Y CA 57.900 -115 Y CB 38.900 -115 Y HA 4.460 -115 Y HB2 2.920 -115 Y HB3 2.920 -116 K H 8.050 -116 K HB2 1.680 -116 K HB3 1.680 -116 K HA 4.480 -118 N H 8.520 -118 N N 118.260 -118 N CA 53.200 -118 N CB 38.800 -118 N HA 4.650 -118 N HB2 2.800 -118 N HB3 2.800 -119 N H 8.410 -119 N N 118.860 -119 N CA 53.200 -119 N CB 38.800 -119 N HA 4.760 -119 N HB2 2.800 -119 N HB3 2.800 -120 T H 8.080 -120 T N 113.760 -120 T CA 61.800 -120 T CB 69.800 -120 T HA 4.250 -121 H H 8.110 -121 H HA 4.470 -121 H HB2 3.100 -121 H HB3 3.240 - -S2 -5 0.165362762623 K -19 0.740461360031 D -45 0.198067012343 K -53 0.344525261918 K -58 0.596209246597 A -83 0.623594737949 D -90 0.88227697756 A -91 0.871231198211 Y -93 0.882972047888 Y - -pH -5.00 diff --git a/train_model/shifts/A057_bmr5760.tab b/train_model/shifts/A057_bmr5760.tab deleted file mode 100644 index 8aa530f..0000000 --- a/train_model/shifts/A057_bmr5760.tab +++ /dev/null @@ -1,781 +0,0 @@ -DATA SEQUENCE PMATQAPTFTQPLQSVVVLEGSTATFEAHISGFPVPEVSWFRDGQVISTSTLPGVQISFSDGRAKLTIPAVTKANSGRYSLKATNGSGQATSTAELLVKAETAPNFVQRLQSMTVRQGSQVRLQVRVTGIPTPVVKFYRDGAEIQSSLDFQISQEGDLYSLLIAEAYPEDSGTYSVNATNSVGRATSTAELLQG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -0 P CA 63.000 -0 P CB 31.930 -1 M H 8.320 -1 M CA 54.740 -1 M CB 32.960 -1 M N 120.170 -2 A H 8.040 -2 A CA 51.700 -2 A CB 19.840 -2 A N 124.560 -3 T H 7.970 -3 T CA 61.470 -3 T CB 70.170 -4 Q H 9.110 -4 Q CA 55.270 -4 Q CB 32.700 -4 Q N 121.850 -5 A H 8.780 -5 A CA 50.680 -5 A CB 17.150 -5 A N 128.750 -6 P CA 61.760 -6 P CB 31.940 -7 T H 8.190 -7 T CA 59.930 -7 T CB 72.020 -7 T N 113.990 -8 F H 8.890 -8 F CA 57.440 -8 F CB 38.860 -8 F N 121.590 -9 T H 8.300 -9 T CA 63.310 -9 T CB 67.960 -9 T N 119.310 -10 Q H 7.760 -10 Q CA 53.660 -10 Q CB 31.930 -10 Q N 119.160 -11 P CA 61.640 -11 P CB 32.790 -12 L H 7.690 -12 L CA 55.410 -12 L N 115.230 -13 Q H 8.410 -13 Q CA 53.600 -13 Q CB 32.200 -13 Q N 119.220 -14 S H 8.680 -14 S CA 59.940 -14 S CB 64.180 -14 S N 118.030 -15 V H 8.750 -15 V CA 60.870 -15 V CB 36.500 -15 V N 121.450 -16 V H 8.250 -16 V CA 60.360 -16 V CB 33.040 -16 V N 126.460 -17 V H 8.580 -17 V CA 58.310 -17 V CB 36.330 -17 V N 120.900 -18 L H 8.130 -18 L CA 53.630 -18 L CB 43.060 -18 L N 122.210 -19 E H 8.400 -19 E CA 58.330 -19 E CB 29.830 -19 E N 122.280 -20 G H 9.280 -20 G CA 44.650 -20 G N 113.710 -21 S H 7.960 -21 S CA 58.030 -21 S CB 64.840 -21 S N 116.550 -22 T H 8.230 -22 T CA 61.780 -22 T CB 70.170 -22 T N 116.440 -23 A H 8.430 -23 A CA 49.970 -23 A N 128.070 -24 T H 8.020 -24 T CA 60.780 -24 T CB 71.870 -24 T N 116.650 -25 F H 9.210 -25 F CA 57.030 -25 F CB 43.560 -26 E H 8.530 -26 E CA 54.850 -26 E CB 33.800 -26 E N 120.280 -27 A H 9.260 -27 A CA 50.100 -27 A CB 24.590 -28 H H 9.260 -28 H CA 53.760 -28 H CB 32.430 -28 H N 119.720 -29 I H 9.210 -29 I CA 59.730 -29 I CB 42.240 -29 I N 124.800 -30 S H 8.970 -30 S CA 56.040 -30 S CB 65.760 -30 S N 121.830 -31 G H 7.800 -31 G CA 44.760 -31 G N 108.110 -32 F H 8.490 -32 F CA 56.910 -32 F CB 43.200 -32 F N 120.660 -33 P CA 62.640 -33 P CB 33.920 -34 V H 8.220 -34 V CA 61.220 -34 V CB 32.390 -34 V N 122.670 -35 P CA 62.250 -36 E H 8.550 -36 E CA 55.430 -36 E CB 30.970 -36 E N 118.830 -37 V H 8.320 -37 V CA 59.320 -37 V CB 34.450 -37 V N 119.130 -38 S H 8.440 -38 S CA 57.290 -38 S CB 66.880 -38 S N 118.220 -39 W H 8.690 -39 W CA 55.950 -39 W CB 32.920 -39 W N 123.730 -40 F H 9.550 -40 F CA 56.340 -40 F CB 44.010 -41 R H 8.910 -41 R CA 54.370 -41 R CB 31.600 -41 R N 119.450 -42 D H 9.670 -42 D CA 55.590 -42 D CB 39.900 -42 D N 129.140 -43 G H 8.390 -43 G CA 45.870 -43 G N 102.110 -44 Q H 8.200 -44 Q CA 53.750 -44 Q CB 30.840 -45 V H 8.690 -45 V CA 62.820 -45 V N 126.080 -46 I H 8.410 -46 I CA 61.330 -46 I CB 38.610 -46 I N 127.570 -47 S H 8.110 -47 S CA 55.680 -47 S CB 67.190 -47 S N 121.050 -48 T CA 63.930 -48 T CB 68.580 -49 S H 7.980 -49 S CA 60.070 -49 S CB 63.610 -49 S N 113.300 -50 T H 7.450 -50 T CA 62.040 -50 T CB 69.770 -51 L H 7.900 -51 L CA 52.660 -51 L CB 42.860 -51 L N 125.420 -52 P CA 64.040 -52 P CB 31.600 -53 G H 8.660 -53 G CA 45.450 -53 G N 110.990 -54 V H 7.770 -54 V CA 61.850 -54 V CB 31.940 -54 V N 118.550 -55 Q H 8.540 -55 Q CA 54.000 -55 Q CB 30.510 -55 Q N 124.160 -56 I H 8.550 -56 I CA 60.440 -56 I CB 41.310 -56 I N 126.150 -57 S H 9.250 -57 S CA 56.970 -57 S CB 66.850 -57 S N 120.100 -58 F CA 56.310 -58 F CB 40.810 -59 S H 8.080 -59 S CA 57.250 -59 S CB 64.930 -59 S N 120.490 -60 D CA 55.130 -60 D CB 40.350 -61 G H 7.670 -61 G CA 46.120 -61 G N 102.670 -62 R H 7.890 -62 R CA 54.860 -62 R CB 30.590 -62 R N 120.520 -63 A H 9.410 -63 A CA 50.640 -63 A CB 22.340 -63 A N 133.190 -64 K H 9.070 -64 K CA 55.120 -64 K CB 37.660 -64 K N 122.700 -65 L H 8.480 -65 L CA 54.070 -65 L CB 42.580 -65 L N 126.710 -66 T H 8.930 -66 T CA 60.960 -66 T CB 71.410 -66 T N 122.450 -67 I H 9.180 -67 I CA 57.880 -67 I CB 39.960 -67 I N 127.010 -68 P CA 63.620 -69 A H 7.750 -69 A CA 51.050 -69 A CB 18.840 -69 A N 120.510 -70 V H 8.440 -70 V CA 62.110 -70 V CB 33.460 -70 V N 117.410 -71 T H 8.550 -71 T CA 59.090 -71 T CB 72.490 -71 T N 113.710 -72 K H 9.250 -72 K CA 59.970 -72 K CB 31.960 -72 K N 121.590 -73 A H 8.040 -73 A CA 53.610 -73 A CB 18.540 -73 A N 119.950 -74 N H 8.170 -74 N CA 54.090 -74 N CB 40.150 -74 N N 112.440 -75 S H 7.840 -75 S CA 60.010 -75 S CB 64.530 -75 S N 116.330 -76 G H 8.840 -76 G CA 45.360 -76 G N 110.260 -77 R H 8.870 -77 R CA 55.760 -77 R N 120.860 -78 Y H 9.450 -78 Y CA 56.930 -78 Y CB 40.890 -78 Y N 129.120 -79 S H 9.270 -79 S CA 55.980 -79 S N 113.990 -80 L H 8.670 -80 L CA 52.930 -80 L CB 45.050 -80 L N 123.900 -81 K H 8.980 -81 K CA 54.350 -81 K CB 35.910 -81 K N 124.840 -82 A H 9.250 -82 A CA 49.080 -82 A CB 22.570 -82 A N 128.600 -83 T H 8.900 -83 T CA 61.280 -83 T CB 71.800 -83 T N 116.200 -84 N H 9.100 -84 N CA 51.830 -84 N CB 40.410 -84 N N 122.940 -85 G H 8.650 -85 G CA 46.590 -85 G N 103.510 -86 S H 7.990 -86 S CA 59.240 -86 S CB 64.530 -86 S N 113.500 -87 G H 7.790 -87 G CA 45.870 -87 G N 107.840 -88 Q H 8.310 -88 Q CA 53.370 -88 Q CB 33.500 -88 Q N 115.420 -89 A H 9.010 -89 A CA 51.390 -89 A CB 23.600 -89 A N 125.180 -90 T H 8.650 -90 T CA 60.740 -90 T CB 72.750 -90 T N 114.920 -91 S H 8.370 -91 S CB 64.730 -91 S N 119.380 -92 T H 8.020 -92 T CA 60.780 -92 T CB 71.820 -92 T N 120.830 -93 A H 9.350 -93 A CA 51.240 -93 A CB 24.090 -93 A N 127.460 -94 E H 8.700 -94 E CA 55.300 -94 E CB 33.060 -94 E N 118.130 -95 L H 9.270 -96 L H 9.030 -96 L CA 53.970 -96 L CB 44.260 -97 V H 7.960 -97 V CA 60.390 -97 V CB 32.890 -97 V N 123.140 -98 K H 8.770 -98 K CA 54.180 -98 K CB 34.520 -98 K N 126.860 -99 A H 8.470 -99 A CA 51.380 -99 A CB 21.000 -99 A N 124.080 -100 E H 8.250 -100 E CA 55.930 -100 E CB 31.180 -100 E N 119.570 -101 T H 7.730 -101 T CA 60.090 -101 T CB 71.690 -101 T N 110.050 -102 A H 9.800 -102 A CA 50.190 -102 A CB 21.130 -102 A N 122.540 -104 P CA 61.370 -104 P CB 32.360 -105 N H 8.170 -105 N CA 51.570 -105 N CB 42.480 -105 N N 118.220 -106 F H 8.680 -106 F CA 57.730 -106 F CB 39.310 -106 F N 121.460 -107 V H 8.230 -107 V CA 63.620 -107 V CB 32.550 -107 V N 125.840 -108 Q H 7.820 -108 Q CA 55.700 -108 Q CB 31.530 -108 Q N 118.360 -109 R H 8.750 -109 R CA 54.950 -109 R CB 32.560 -109 R N 124.430 -110 L H 7.580 -110 L CA 55.130 -110 L N 117.950 -111 Q H 8.390 -111 Q CA 53.770 -111 Q CB 31.980 -111 Q N 120.590 -112 S H 8.570 -112 S CA 59.460 -112 S CB 64.020 -112 S N 118.860 -113 M H 8.420 -113 M CA 55.150 -113 M CB 37.790 -113 M N 119.680 -114 T H 8.450 -114 T CA 60.870 -114 T CB 70.380 -114 T N 119.730 -115 V H 8.980 -115 V CA 58.150 -115 V CB 36.080 -115 V N 119.000 -116 R H 8.400 -116 R CA 54.710 -116 R CB 31.200 -116 R N 119.960 -117 Q H 8.520 -117 Q CA 56.510 -117 Q CB 28.650 -117 Q N 122.130 -118 G H 9.570 -118 G CA 44.180 -118 G N 113.190 -119 S H 7.520 -119 S CA 58.700 -119 S CB 65.060 -119 S N 115.130 -120 Q H 8.340 -120 Q CA 55.180 -120 Q CB 30.670 -120 Q N 121.560 -121 V H 8.560 -121 V CA 60.980 -121 V N 124.660 -122 R H 8.450 -122 R CA 54.120 -122 R CB 32.370 -122 R N 126.990 -123 L H 9.190 -123 L CA 53.950 -123 L CB 42.410 -124 Q H 8.360 -124 Q CA 54.270 -124 Q N 120.210 -125 V H 9.000 -125 V CA 58.590 -125 V CB 36.190 -126 R H 8.400 -126 R CA 55.020 -126 R CB 34.250 -126 R N 120.380 -127 V H 8.940 -127 V CA 59.540 -127 V CB 35.650 -127 V N 125.310 -128 T H 8.550 -128 T CA 58.900 -128 T CB 71.360 -128 T N 115.990 -129 G H 7.850 -129 G CA 45.780 -129 G N 106.110 -130 I H 8.310 -130 I CA 58.810 -130 I CB 42.330 -130 I N 120.970 -131 P CA 62.270 -131 P CB 35.440 -132 T H 8.510 -132 T CA 61.730 -132 T N 118.380 -133 P CA 61.950 -134 V H 8.760 -134 V CA 62.230 -134 V CB 32.630 -134 V N 121.560 -135 V H 8.600 -135 V CA 61.430 -135 V CB 33.630 -135 V N 130.580 -136 K H 8.400 -136 K CA 54.550 -136 K CB 38.420 -136 K N 125.510 -137 F H 8.980 -137 F CA 56.990 -137 F CB 43.430 -137 F N 120.380 -138 Y H 9.520 -138 Y CA 56.660 -138 Y CB 42.700 -138 Y N 117.280 -139 R H 8.760 -139 R CA 54.380 -139 R CB 31.790 -139 R N 118.860 -140 D H 9.650 -140 D CA 55.410 -140 D CB 40.020 -140 D N 128.880 -141 G H 8.330 -141 G CA 45.950 -141 G N 101.660 -142 A H 8.140 -142 A CA 50.340 -142 A CB 21.060 -142 A N 124.700 -143 E H 8.820 -143 E CA 56.730 -143 E CB 30.080 -143 E N 125.320 -144 I H 8.550 -144 I CA 60.840 -144 I CB 38.950 -144 I N 127.740 -145 Q H 8.250 -145 Q CA 53.690 -145 Q CB 29.980 -145 Q N 125.640 -146 S H 8.570 -146 S CA 59.030 -146 S CB 63.740 -146 S N 117.480 -147 S H 9.180 -147 S CA 57.110 -147 S CB 66.420 -147 S N 122.710 -148 L H 8.400 -148 L CA 57.450 -148 L N 118.360 -149 D H 7.930 -149 D CA 55.480 -149 D CB 42.100 -149 D N 114.710 -150 F H 7.320 -150 F CA 56.020 -150 F CB 40.480 -150 F N 121.140 -151 Q H 8.540 -151 Q CA 55.410 -151 Q CB 31.040 -151 Q N 121.070 -152 I H 8.600 -152 I CA 60.150 -152 I CB 39.450 -152 I N 128.710 -153 S H 9.260 -153 S CA 56.700 -153 S CB 66.750 -153 S N 122.330 -154 Q H 8.440 -154 Q CA 53.960 -154 Q CB 30.870 -154 Q N 121.970 -155 E H 8.940 -155 E CA 54.770 -155 E CB 31.300 -155 E N 127.640 -156 G H 8.310 -156 G CA 47.420 -156 G N 117.280 -157 D H 8.280 -157 D CA 53.260 -157 D CB 40.480 -157 D N 126.780 -158 L H 7.790 -158 L CA 53.820 -158 L CB 44.120 -158 L N 120.830 -159 Y H 9.310 -159 Y CA 56.770 -159 Y CB 41.240 -159 Y N 126.290 -160 S H 9.030 -160 S CA 56.580 -160 S CB 66.630 -161 L H 8.800 -161 L CA 52.850 -161 L CB 43.320 -161 L N 125.260 -162 L H 9.130 -162 L CA 52.920 -162 L CB 44.180 -162 L N 128.340 -163 I H 9.130 -163 I CA 60.400 -163 I CB 38.320 -163 I N 128.740 -164 A H 7.820 -164 A CA 55.680 -164 A N 128.820 -165 E H 7.980 -165 E CA 55.330 -165 E CB 31.840 -165 E N 115.250 -166 A H 8.430 -166 A CA 51.900 -166 A CB 20.000 -166 A N 126.140 -167 Y H 9.660 -167 Y CA 56.670 -167 Y CB 39.750 -167 Y N 123.200 -168 P CA 66.510 -168 P CB 32.060 -169 E H 9.630 -169 E CA 58.430 -169 E CB 28.320 -169 E N 116.200 -170 D H 8.830 -170 D CA 55.290 -170 D CB 41.340 -170 D N 118.790 -171 S H 8.050 -171 S CA 60.070 -171 S CB 64.730 -171 S N 116.440 -172 G H 9.200 -172 G CA 45.200 -172 G N 110.740 -173 T H 9.010 -173 T CA 62.410 -173 T CB 68.780 -174 Y H 9.610 -174 Y CA 56.870 -174 Y CB 41.040 -174 Y N 131.850 -175 S H 9.210 -175 S CA 55.870 -175 S N 113.370 -176 V H 8.980 -176 V CA 59.140 -176 V CB 34.750 -176 V N 119.700 -177 N H 8.900 -177 N CA 51.010 -177 N CB 42.150 -177 N N 123.010 -178 A H 9.240 -178 A CA 49.360 -178 A CB 23.560 -178 A N 126.150 -179 T H 8.710 -179 T CA 61.080 -179 T CB 72.030 -179 T N 115.630 -180 N H 9.160 -180 N CA 51.490 -180 N CB 40.890 -180 N N 123.390 -181 S CA 60.270 -181 S CB 63.340 -182 V H 7.600 -182 V CA 61.140 -182 V CB 32.870 -182 V N 113.400 -183 G H 7.780 -183 G CA 45.980 -183 G N 107.560 -184 R H 8.310 -184 R CA 54.100 -184 R CB 34.560 -184 R N 116.960 -185 A H 9.100 -185 A CA 51.270 -185 A CB 23.650 -186 T H 8.720 -186 T CA 60.810 -186 T CB 71.960 -186 T N 115.600 -187 S H 8.420 -187 S CA 56.150 -187 S N 120.210 -188 T H 8.120 -189 A H 9.500 -190 E H 8.570 -191 L H 9.240 -192 L H 8.820 -194 Q H 8.900 -195 G H 8.320 - -S2 -16 0.899411937243 V -17 0.928956501147 V -96 0.867321285738 L -104 0.819041692433 P -105 0.795144054957 N -106 0.749749624648 F -107 0.747427378038 V -108 0.763488979167 Q -109 0.812860765641 R -110 0.817727101055 L -111 0.822063083605 Q -112 0.791338940561 S -113 0.821998922694 M -114 0.844167598609 T -115 0.89015279294 V -116 0.839905887944 R -117 0.77389693901 Q -118 0.74011040767 G -119 0.737667501309 S -120 0.777365641867 Q -121 0.802311378373 V -122 0.831314336499 R -123 0.85651492516 L -124 0.880551699835 Q -125 0.912186480313 V -126 0.91454036603 R -127 0.909733269875 V -128 0.880613104834 T -129 0.855616759453 G -130 0.845951810525 I -131 0.855736725617 P -132 0.856563841909 T -133 0.839974647237 P -134 0.828698820383 V -135 0.842360747896 V -136 0.87143925133 K -137 0.891004336129 F -138 0.903904685231 Y -139 0.897181442109 R -140 0.890464511993 D -141 0.8427320999 G -142 0.805445972855 A -143 0.769526194158 E -144 0.749882323299 I -145 0.761197360683 Q -146 0.784516660492 S -147 0.846885442958 S -148 0.879977494714 L -149 0.897127105471 D -150 0.873148690598 F -151 0.855408661429 Q -152 0.851708319762 I -153 0.862770158104 S -154 0.86844513078 Q -155 0.862186157488 E -156 0.856521067092 G -157 0.853127884975 D -158 0.864015341248 L -159 0.877456559242 Y -160 0.893798701331 S -161 0.896135685226 L -162 0.896756513691 L -163 0.879619292337 I -164 0.849833797368 A -165 0.795209627419 E -166 0.788333224449 A -167 0.814972769465 Y -168 0.877789598027 P -169 0.895665402978 E -170 0.863334380039 D -171 0.805868422194 S -172 0.791601001647 G -173 0.817628422872 T -174 0.880658008434 Y -175 0.912447153985 S -176 0.925046270801 V -177 0.918532831338 N -178 0.911831875519 A -179 0.885349417179 T -180 0.872460265129 N -181 0.857207436013 S -182 0.865207441291 V -183 0.872480199115 G -184 0.884896675421 R -185 0.887457134536 A -186 0.880527332102 T -187 0.87555478495 S -188 0.877951068157 T -189 0.900316347539 A -190 0.909460654106 E -191 0.919829632571 L -192 0.903293418908 L - -pH -5.70 diff --git a/train_model/shifts/A058_bmr6560.tab b/train_model/shifts/A058_bmr6560.tab deleted file mode 100644 index 6b6d6d6..0000000 --- a/train_model/shifts/A058_bmr6560.tab +++ /dev/null @@ -1,1148 +0,0 @@ -DATA SEQUENCE ADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATPPKLEDKSPDSPEMKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTIRAYNQKYG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 A HA 4.420 -1 A HB 1.520 -1 A CA 51.340 -1 A CB 19.250 -2 D H 8.850 -2 D HA 4.610 -2 D HB2 2.810 -2 D HB3 2.760 -2 D CA 53.650 -2 D CB 40.930 -2 D N 120.080 -3 L H 8.680 -3 L HA 3.890 -3 L HB2 1.780 -3 L HB3 1.500 -3 L HG 1.370 -3 L HD1 1.040 -3 L HD2 0.690 -3 L CA 58.420 -3 L CB 41.220 -3 L CG 27.900 -3 L CD1 25.180 -3 L CD2 22.660 -3 L N 123.240 -4 E H 8.620 -4 E HA 4.380 -4 E HB2 2.170 -4 E HB3 2.180 -4 E HG2 2.520 -4 E HG3 2.480 -4 E CA 58.930 -4 E CB 28.360 -4 E CG 35.000 -4 E N 115.610 -5 D H 7.610 -5 D HA 4.500 -5 D HB2 2.820 -5 D HB3 2.700 -5 D CA 56.900 -5 D CB 40.500 -5 D N 118.480 -6 N H 7.870 -6 N HA 4.530 -6 N HB2 2.540 -6 N HB3 2.240 -6 N HD21 7.180 -6 N HD22 7.030 -6 N CA 56.750 -6 N CB 38.620 -6 N N 118.460 -6 N ND2 113.190 -7 W H 8.720 -7 W HA 4.780 -7 W HB2 3.450 -7 W HB3 3.370 -7 W HD1 7.290 -7 W HE1 10.630 -7 W HE3 7.620 -7 W HZ2 7.620 -7 W HZ3 7.290 -7 W HH2 6.880 -7 W CA 60.310 -7 W CB 30.100 -7 W N 119.330 -8 E H 8.020 -8 E HA 4.210 -8 E HB2 2.290 -8 E HB3 2.100 -8 E HG2 2.590 -8 E HG3 2.510 -8 E CA 59.580 -8 E CB 28.290 -8 E CG 36.510 -8 E N 118.690 -9 T H 8.570 -9 T HA 4.040 -9 T HB 4.260 -9 T HG2 1.130 -9 T CA 66.660 -9 T CB 68.040 -9 T CG2 21.100 -9 T N 117.430 -10 L H 8.380 -10 L HA 4.060 -10 L HB2 2.420 -10 L HB3 1.430 -10 L HG 1.940 -10 L HD1 0.920 -10 L HD2 1.020 -10 L CA 59.440 -10 L CB 41.220 -10 L CG 27.700 -10 L CD1 25.180 -10 L CD2 24.580 -10 L N 122.500 -11 N H 8.310 -11 N HA 4.500 -11 N HB2 2.920 -11 N HB3 2.820 -11 N HD21 7.460 -11 N HD22 6.720 -11 N CA 56.690 -11 N CB 38.980 -11 N N 116.060 -11 N ND2 111.980 -12 D H 9.410 -12 D HA 4.420 -12 D HB2 2.800 -12 D HB3 2.680 -12 D CA 57.270 -12 D CB 39.920 -12 D N 120.270 -13 N H 7.820 -13 N HA 4.530 -13 N HB2 2.830 -13 N HB3 2.700 -13 N HD21 7.660 -13 N HD22 7.210 -13 N CA 57.630 -13 N CB 40.430 -13 N N 116.400 -13 N ND2 113.210 -14 L H 7.820 -14 L HA 4.080 -14 L HB2 2.080 -14 L HB3 1.340 -14 L HG 1.890 -14 L HD1 0.820 -14 L HD2 0.780 -14 L CA 58.350 -14 L CB 41.220 -14 L CG 27.450 -14 L CD1 25.180 -14 L CD2 24.370 -14 L N 121.830 -15 K H 7.240 -15 K HA 4.090 -15 K HB2 1.950 -15 K HG2 1.650 -15 K HG3 1.640 -15 K HD2 1.720 -15 K HE2 2.980 -15 K CA 59.070 -15 K CB 31.690 -15 K CG 25.180 -15 K CD 29.460 -15 K CE 42.050 -15 K N 118.040 -16 V H 7.230 -16 V HA 3.550 -16 V HB 2.380 -16 V HG1 1.080 -16 V HG2 0.910 -16 V CA 65.940 -16 V CB 31.610 -16 V CG1 20.950 -16 V CG2 20.370 -16 V N 118.280 -17 I H 7.880 -17 I HA 3.400 -17 I HB 2.020 -17 I HG12 1.540 -17 I HG13 1.540 -17 I HG2 0.890 -17 I HD1 0.840 -17 I CA 66.160 -17 I CB 38.190 -17 I CG1 30.030 -17 I CG2 17.330 -17 I CD1 15.520 -17 I N 118.310 -18 E H 7.860 -18 E HA 3.940 -18 E HB2 2.060 -18 E HB3 2.060 -18 E HG2 2.370 -18 E HG3 2.300 -18 E CA 58.930 -18 E CB 29.440 -18 E CG 34.900 -18 E N 117.430 -19 K H 7.130 -19 K HA 4.420 -19 K HB2 1.960 -19 K HB3 1.760 -19 K HG2 1.510 -19 K HD2 1.640 -19 K HE2 2.970 -19 K CA 55.100 -19 K CB 33.060 -19 K CG 24.730 -19 K CD 29.260 -19 K CE 42.600 -19 K N 113.950 -20 A H 7.250 -20 A HA 4.130 -20 A HB 1.460 -20 A CA 53.220 -20 A CB 21.060 -20 A N 122.880 -21 D H 8.750 -21 D HA 4.810 -21 D HB2 2.850 -21 D HB3 2.650 -21 D CA 53.370 -21 D CB 42.740 -21 D N 116.070 -22 N H 7.620 -22 N HA 4.940 -22 N HB2 2.960 -22 N HB3 2.910 -22 N HD21 7.680 -22 N HD22 6.870 -22 N CA 52.060 -22 N CB 41.370 -22 N N 112.600 -22 N ND2 114.880 -23 A H 9.020 -23 A HA 3.770 -23 A HB 1.510 -23 A CA 55.240 -23 A CB 18.600 -23 A N 121.490 -24 A H 8.420 -24 A HA 4.010 -24 A HB 1.470 -24 A CA 55.680 -24 A CB 17.380 -25 Q H 8.020 -25 Q HA 4.100 -25 Q HB2 1.900 -25 Q HG2 2.380 -25 Q HG3 2.320 -25 Q HE21 7.370 -25 Q HE22 7.050 -25 Q CA 58.350 -25 Q CB 29.590 -25 Q CG 33.790 -25 Q N 116.780 -25 Q NE2 111.010 -26 V H 7.110 -26 V HA 3.470 -26 V HB 2.120 -26 V HG1 1.050 -26 V HG2 0.860 -26 V CA 66.670 -26 V CB 31.690 -26 V CG1 21.560 -26 V CG2 20.950 -26 V N 117.420 -27 K H 8.730 -27 K HA 3.710 -27 K HB2 1.760 -27 K HB3 1.750 -27 K HG2 1.480 -27 K HD2 1.650 -27 K HE2 2.900 -27 K CA 60.310 -27 K CB 32.330 -27 K CG 24.740 -27 K CD 30.170 -27 K CE 42.050 -27 K N 119.070 -28 D H 8.240 -28 D HA 4.320 -28 D HB2 2.740 -28 D HB3 2.580 -28 D CA 57.480 -28 D CB 41.070 -28 D N 120.340 -29 A H 7.590 -29 A HA 4.170 -29 A HB 1.530 -29 A CA 54.880 -29 A CB 19.400 -29 A N 121.070 -30 L H 8.510 -30 L HA 4.060 -30 L HB2 2.060 -30 L HB3 1.310 -30 L HG 1.870 -30 L HD1 0.920 -30 L HD2 0.700 -30 L CA 57.770 -30 L CB 42.530 -30 L CG 27.140 -30 L CD1 25.180 -30 L CD2 26.540 -30 L N 117.480 -31 T H 8.330 -31 T HA 3.760 -31 T HB 4.470 -31 T HG2 1.270 -31 T CA 67.610 -31 T CB 69.120 -31 T CG2 20.210 -31 T N 116.060 -32 K H 7.740 -32 K HA 4.050 -32 K HB2 1.720 -32 K HB3 1.720 -32 K HG2 1.460 -32 K HG3 1.400 -32 K HD2 1.630 -32 K HE2 2.980 -32 K HZ 6.950 -32 K CA 59.580 -32 K CB 32.480 -32 K CG 25.370 -32 K CD 30.190 -32 K CE 42.410 -32 K N 122.690 -33 M H 8.360 -33 M HA 3.730 -33 M HB2 2.000 -33 M HB3 1.930 -33 M HG2 2.380 -33 M HE 2.360 -33 M CA 59.800 -33 M CB 33.280 -33 M CG 33.340 -33 M N 118.240 -34 R H 8.560 -34 R HA 3.600 -34 R HB2 2.010 -34 R HG2 1.920 -34 R HD2 3.240 -34 R HD3 2.780 -34 R HE 7.790 -34 R HH11 6.740 -34 R HH12 6.740 -34 R CA 60.300 -34 R CB 30.370 -34 R CG 29.460 -34 R CD 42.410 -34 R N 120.420 -35 A H 7.200 -35 A HA 4.040 -35 A HB 1.440 -35 A CA 54.740 -35 A CB 18.170 -35 A N 116.990 -36 A H 7.640 -36 A HA 4.060 -36 A HB 1.500 -36 A CA 54.520 -36 A CB 18.020 -36 A N 120.260 -37 A H 8.480 -37 A HA 3.740 -37 A HB 1.440 -37 A CA 54.450 -37 A CB 18.600 -37 A N 119.830 -38 L H 7.660 -38 L HA 3.870 -38 L HB2 1.770 -38 L HB3 1.360 -38 L HG 1.550 -38 L HD1 0.880 -38 L HD2 0.860 -38 L CA 57.130 -38 L CB 41.590 -38 L CG 26.990 -38 L CD1 22.460 -38 L CD2 22.470 -38 L N 115.370 -39 D H 7.630 -39 D HA 4.250 -39 D HB2 2.570 -39 D CA 57.050 -39 D CB 41.510 -39 D N 119.240 -40 A H 8.150 -40 A HA 3.570 -40 A HB 0.430 -40 A CA 54.670 -40 A CB 17.590 -40 A N 123.440 -41 Q H 6.840 -41 Q HA 3.280 -41 Q HB2 2.050 -41 Q HB3 1.710 -41 Q HG2 2.350 -41 Q HG3 2.210 -41 Q HE21 7.510 -41 Q HE22 6.870 -41 Q CA 57.630 -41 Q CB 29.080 -41 Q CG 34.320 -41 Q N 112.060 -41 Q NE2 111.980 -42 K H 6.990 -42 K HA 4.250 -42 K HB2 1.970 -42 K HB3 1.820 -42 K HG2 1.470 -42 K HD2 1.700 -42 K HE2 2.970 -42 K CA 56.110 -42 K CB 32.990 -42 K CG 24.980 -42 K CD 29.910 -42 K CE 42.800 -42 K N 113.790 -43 A H 7.710 -43 A HA 4.380 -43 A HB 1.510 -43 A CA 51.560 -43 A CB 21.500 -43 A N 122.820 -44 T H 8.180 -44 T HA 4.420 -44 T HB 3.940 -44 T HG2 1.120 -44 T CA 59.360 -44 T CB 70.200 -44 T CG2 19.750 -44 T N 114.100 -45 P HA 4.340 -45 P HB2 2.260 -45 P HB3 1.980 -45 P HG2 2.080 -45 P HG3 2.080 -45 P HD2 3.870 -45 P HD3 3.860 -45 P CA 65.510 -45 P CB 32.000 -45 P CG 29.410 -45 P CD 50.700 -46 P HA 4.230 -46 P HB2 2.270 -46 P HB3 1.980 -46 P HG2 2.200 -46 P HG3 2.190 -46 P HD2 3.980 -46 P CA 65.360 -46 P CB 32.120 -46 P CG 29.410 -46 P CD 50.560 -47 K H 8.220 -47 K HA 4.260 -47 K HB2 1.960 -47 K HG2 1.530 -47 K HD2 1.700 -47 K HE2 2.990 -47 K CA 57.850 -47 K CB 32.120 -47 K CG 25.640 -47 K CD 29.710 -47 K CE 42.710 -47 K N 113.300 -48 L H 7.710 -48 L HA 4.590 -48 L HB2 1.640 -48 L HB3 1.450 -48 L HG 1.430 -48 L HD1 0.880 -48 L HD2 0.690 -48 L CA 53.440 -48 L CB 42.240 -48 L CG 27.900 -48 L CD1 23.370 -48 L CD2 25.180 -48 L N 116.380 -49 E HA 4.090 -49 E HB2 2.150 -49 E HB3 2.150 -49 E HG2 2.390 -49 E HG3 2.390 -49 E CA 58.710 -49 E CB 29.160 -49 E CG 34.700 -50 D H 8.510 -50 D HA 4.650 -50 D HB2 2.760 -50 D HB3 2.760 -50 D CA 53.440 -50 D CB 40.070 -50 D N 115.720 -51 K H 7.770 -51 K HA 4.490 -51 K HB2 1.910 -51 K HB3 1.880 -51 K HG2 1.410 -51 K HG3 1.300 -51 K HD2 1.640 -51 K HD3 1.640 -51 K HE2 2.990 -51 K CA 53.950 -51 K CB 32.610 -51 K CG 24.730 -51 K CD 30.170 -51 K CE 42.850 -51 K N 119.500 -52 S H 8.720 -52 S HA 4.720 -52 S HB2 4.170 -52 S HB3 3.980 -52 S CA 56.760 -52 S CB 63.050 -52 S N 116.670 -53 P HA 4.330 -53 P HB2 2.400 -53 P HB3 1.980 -53 P HG2 2.080 -53 P HD2 3.940 -53 P CA 65.430 -53 P CB 31.830 -53 P CG 28.810 -53 P CD 51.160 -54 D H 7.980 -54 D HA 4.830 -54 D HB2 2.830 -54 D HB3 2.640 -54 D CA 52.860 -54 D CB 40.860 -54 D N 113.380 -55 S H 7.770 -55 S HA 4.540 -55 S HB2 4.290 -55 S HB3 4.290 -55 S CA 56.910 -55 S CB 62.980 -55 S N 115.970 -56 P HA 4.340 -56 P HB2 2.400 -56 P HB3 1.980 -56 P HG2 2.080 -56 P HG3 2.080 -56 P HD2 3.940 -56 P CA 66.010 -56 P CB 32.190 -56 P CG 28.810 -56 P CD 51.770 -57 E HA 4.110 -57 E HB2 2.330 -57 E HB3 1.900 -57 E HG2 2.590 -57 E HG3 2.380 -57 E CA 60.740 -57 E CB 29.880 -57 E CG 34.240 -57 E N 116.530 -58 M H 7.680 -58 M HA 4.590 -58 M HB2 2.230 -58 M HB3 2.080 -58 M HG2 2.780 -58 M HG3 2.270 -58 M HE 2.170 -58 M CA 56.260 -58 M CB 30.170 -58 M CG 32.230 -58 M N 118.780 -59 K H 8.460 -59 K HA 4.010 -59 K HB2 1.930 -59 K HB3 1.940 -59 K HG2 1.440 -59 K HD2 1.600 -59 K HD3 1.590 -59 K HE2 2.940 -59 K CA 60.300 -59 K CB 32.120 -59 K CG 25.370 -59 K CD 29.710 -59 K CE 41.950 -59 K N 119.830 -60 D H 8.360 -60 D HA 4.610 -60 D HB2 3.020 -60 D HB3 2.920 -60 D CA 57.480 -60 D CB 41.080 -60 D N 120.550 -61 F H 8.260 -61 F HA 4.090 -61 F HB2 3.240 -61 F HB3 2.700 -61 F HD1 6.640 -61 F HD2 6.640 -61 F HE1 7.320 -61 F HE2 7.320 -61 F HZ 6.380 -61 F CA 61.250 -61 F CB 38.770 -61 F N 121.390 -62 R H 8.480 -62 R HA 3.800 -62 R HB2 1.770 -62 R HB3 1.770 -62 R HG2 1.670 -62 R HG3 1.670 -62 R HD2 2.940 -62 R HD3 2.940 -62 R HE 7.520 -62 R HH11 6.570 -62 R CA 61.250 -62 R CB 30.360 -62 R CG 28.810 -62 R CD 42.400 -62 R N 116.360 -63 H H 8.700 -63 H HA 4.600 -63 H HB2 3.560 -63 H HB3 3.450 -63 H HD2 7.390 -63 H HE1 7.740 -63 H CA 58.140 -63 H CB 27.930 -63 H N 118.750 -64 G H 8.190 -64 G HA2 3.210 -64 G HA3 3.030 -64 G CA 46.430 -64 G N 106.740 -65 F H 6.970 -65 F HA 4.100 -65 F HB2 2.850 -65 F HB3 2.630 -65 F HD1 6.700 -65 F HD2 6.700 -65 F HE1 6.380 -65 F HE2 6.380 -65 F HZ 6.500 -65 F CA 62.620 -65 F CB 39.060 -65 F N 117.460 -66 D H 7.510 -66 D HA 4.420 -66 D HB2 2.790 -66 D HB3 2.680 -66 D CA 57.920 -66 D CB 39.850 -66 D N 121.290 -67 I H 7.620 -67 I HA 3.630 -67 I HB 1.880 -67 I HG12 1.170 -67 I HG13 0.930 -67 I HG2 0.820 -67 I HD1 0.700 -67 I CA 63.700 -67 I CB 36.820 -67 I CG1 26.990 -67 I CG2 16.120 -67 I CD1 15.520 -67 I N 120.370 -68 L H 7.720 -68 L HA 4.140 -68 L HB2 1.790 -68 L HB3 1.550 -68 L HG 1.620 -68 L HD1 0.880 -68 L HD2 0.860 -68 L CA 57.920 -68 L CB 42.450 -68 L CG 27.190 -68 L CD1 25.620 -68 L CD2 25.180 -68 L N 120.070 -69 V H 8.710 -69 V HA 3.440 -69 V HB 2.180 -69 V HG1 1.040 -69 V HG2 0.900 -69 V CA 67.820 -69 V CB 31.250 -69 V CG1 22.770 -69 V CG2 20.950 -69 V N 118.750 -70 G H 7.780 -70 G HA2 3.880 -70 G HA3 3.870 -70 G CA 47.510 -70 G N 105.650 -71 Q H 7.910 -71 Q HA 4.210 -71 Q HB2 1.980 -71 Q HG2 2.340 -71 Q HG3 2.320 -71 Q HE21 7.220 -71 Q HE22 6.130 -71 Q CA 58.860 -71 Q CB 29.010 -71 Q CG 33.990 -71 Q N 120.380 -71 Q NE2 107.140 -72 I H 8.880 -72 I HA 3.520 -72 I HB 2.070 -72 I HG12 0.950 -72 I HG2 0.800 -72 I HD1 0.710 -72 I CA 66.160 -72 I CB 37.900 -72 I CG2 14.910 -72 I CD1 13.700 -72 I N 123.600 -73 D H 8.960 -73 D HA 4.580 -73 D HB2 3.040 -73 D HB3 2.930 -73 D CA 57.780 -73 D CB 39.260 -73 D N 121.600 -74 D H 8.100 -74 D HA 4.470 -74 D HB2 2.840 -74 D HB3 2.710 -74 D CA 57.480 -74 D CB 40.140 -74 D N 121.810 -75 A H 7.820 -75 A HA 4.040 -75 A HB 1.560 -75 A CA 55.030 -75 A CB 17.890 -75 A N 123.150 -76 L H 9.180 -76 L HA 3.830 -76 L HB2 1.990 -76 L HB3 1.600 -76 L HG 1.630 -76 L HD1 0.940 -76 L HD2 0.920 -76 L CA 57.850 -76 L CB 42.230 -76 L CG 27.900 -76 L CD1 25.640 -76 L CD2 25.190 -76 L N 121.060 -77 K H 7.810 -77 K HA 4.070 -77 K HB2 1.990 -77 K HG2 1.580 -77 K HD2 1.720 -77 K HD3 1.720 -77 K HE2 2.970 -77 K CA 60.010 -77 K CB 32.120 -77 K CG 25.180 -77 K CD 31.530 -77 K CE 42.400 -77 K N 119.820 -78 L H 6.980 -78 L HA 4.140 -78 L HB2 1.790 -78 L HB3 1.510 -78 L HG 1.610 -78 L HD1 0.910 -78 L HD2 0.870 -78 L CA 57.630 -78 L CB 41.500 -78 L CG 27.450 -78 L CD1 23.470 -78 L CD2 23.460 -78 L N 116.500 -79 A H 8.350 -79 A HA 3.660 -79 A HB 1.330 -79 A CA 55.750 -79 A CB 17.450 -79 A N 121.240 -80 N H 8.950 -80 N HA 4.430 -80 N HB2 2.830 -80 N HB3 2.600 -80 N HD21 7.350 -80 N HD22 6.870 -80 N CA 55.610 -80 N CB 38.400 -80 N N 117.840 -80 N ND2 110.990 -81 E H 7.500 -81 E HA 4.420 -81 E HB2 2.180 -81 E HB3 2.130 -81 E HG2 2.370 -81 E HG3 2.370 -81 E CA 55.810 -81 E CB 29.730 -81 E CG 34.240 -81 E N 116.980 -82 G H 7.880 -82 G HA2 4.280 -82 G HA3 3.550 -82 G CA 45.420 -82 G N 106.700 -83 K H 7.930 -83 K HA 4.510 -83 K HB2 2.080 -83 K HB3 2.060 -83 K HG2 1.410 -83 K HG3 1.290 -83 K HD2 1.640 -83 K HE2 2.970 -83 K CA 54.810 -83 K CB 30.380 -83 K CG 24.930 -83 K CD 29.710 -83 K CE 42.750 -83 K N 123.330 -84 V H 7.600 -84 V HA 3.240 -84 V HB 2.020 -84 V HG1 0.840 -84 V HG2 0.750 -84 V CA 67.600 -84 V CB 31.670 -84 V CG1 20.950 -84 V CG2 19.740 -84 V N 121.640 -85 K H 8.550 -85 K HA 4.370 -85 K HB2 1.870 -85 K HB3 1.870 -85 K HG2 1.510 -85 K HD2 1.740 -85 K HE2 3.040 -85 K CA 59.150 -85 K CB 31.180 -85 K CG 24.730 -85 K CD 29.510 -85 K CE 42.400 -85 K N 119.350 -86 E H 9.380 -86 E HA 4.050 -86 E HB2 2.120 -86 E HB3 2.020 -86 E HG2 2.540 -86 E HG3 2.330 -86 E CA 60.440 -86 E CB 28.510 -86 E CG 36.710 -86 E N 121.060 -87 A H 8.460 -87 A HA 4.050 -87 A HB 1.430 -87 A CA 55.320 -87 A CB 17.950 -87 A N 123.830 -88 Q H 8.660 -88 Q HA 3.780 -88 Q HB2 2.110 -88 Q HB3 1.960 -88 Q HG2 2.520 -88 Q HG3 2.190 -88 Q HE21 7.990 -88 Q HE22 6.100 -88 Q CA 59.510 -88 Q CB 28.580 -88 Q CG 35.140 -88 Q N 116.330 -88 Q NE2 113.420 -89 A H 8.160 -89 A HA 4.220 -89 A HB 1.560 -89 A CA 54.740 -89 A CB 17.450 -89 A N 123.000 -90 A H 8.060 -90 A HA 4.210 -90 A HB 1.530 -90 A CA 54.660 -90 A CB 17.230 -90 A N 121.630 -91 A H 8.320 -91 A HA 4.010 -91 A HB 1.550 -91 A CA 54.230 -91 A CB 17.660 -91 A N 120.420 -92 E H 7.720 -92 E HA 4.100 -92 E HB2 2.170 -92 E HG2 2.370 -92 E CA 59.000 -92 E CB 28.720 -92 E CG 35.150 -92 E N 117.280 -93 Q H 7.400 -93 Q HA 4.240 -93 Q HB2 2.250 -93 Q HB3 1.980 -93 Q HG2 2.450 -93 Q HE21 7.680 -93 Q HE22 6.460 -93 Q CA 58.140 -93 Q CB 28.290 -93 Q CG 33.790 -93 Q N 116.960 -93 Q NE2 111.780 -94 L H 7.700 -94 L HA 4.070 -94 L HB2 2.070 -94 L HB3 1.590 -94 L HG 1.910 -94 L HD1 0.940 -94 L HD2 0.910 -94 L CA 57.550 -94 L CB 41.510 -94 L CG 27.450 -94 L CD1 23.570 -94 L CD2 23.570 -94 L N 118.280 -95 K H 7.970 -95 K HA 3.770 -95 K HB2 1.950 -95 K HB3 1.920 -95 K HG2 1.480 -95 K HG3 1.390 -95 K HD2 1.760 -95 K HE2 2.920 -95 K CA 60.230 -95 K CB 32.550 -95 K CG 24.730 -95 K CD 30.010 -95 K CE 41.950 -95 K N 117.860 -96 T H 7.570 -96 T HA 3.880 -96 T HB 4.280 -96 T HG2 0.970 -96 T CA 66.090 -96 T CB 68.320 -96 T CG2 21.560 -97 T H 7.720 -97 T HA 3.870 -97 T HB 4.270 -97 T HG2 1.550 -97 T CA 66.230 -97 T CB 67.820 -97 T CG2 20.770 -97 T N 120.070 -98 I H 8.490 -98 I HA 3.510 -98 I HB 1.870 -98 I HG12 1.420 -98 I HG2 1.020 -98 I HD1 0.860 -98 I CA 66.380 -98 I CB 38.260 -98 I CG1 30.620 -98 I CG2 16.120 -98 I CD1 15.530 -98 I N 120.380 -99 R H 8.260 -99 R HA 3.940 -99 R HB2 1.880 -99 R HB3 1.840 -99 R HG2 1.720 -99 R HG3 1.600 -99 R HD2 3.140 -99 R HD3 3.120 -99 R HE 7.150 -99 R CA 59.190 -99 R CB 29.520 -99 R CG 26.990 -99 R CD 43.510 -99 R N 117.760 -100 A H 7.790 -100 A HA 4.040 -100 A HB 1.490 -100 A CA 54.890 -100 A CB 17.970 -100 A N 120.120 -101 Y H 8.230 -101 Y HA 4.340 -101 Y HB2 3.350 -101 Y HB3 3.160 -101 Y HD1 7.070 -101 Y HD2 7.070 -101 Y HE1 6.620 -101 Y HE2 6.620 -101 Y CA 60.960 -101 Y CB 37.690 -101 Y N 117.060 -102 N H 8.670 -102 N HA 3.460 -102 N HB2 2.310 -102 N HB3 1.690 -102 N HD21 7.320 -102 N HD22 6.720 -102 N CA 56.490 -102 N CB 39.100 -102 N N 120.090 -102 N ND2 111.070 -103 Q H 8.050 -103 Q HA 3.920 -103 Q HB2 2.070 -103 Q HG2 2.410 -103 Q HG3 2.290 -103 Q HE21 7.510 -103 Q HE22 6.870 -103 Q CA 58.340 -103 Q CB 28.250 -103 Q CG 33.790 -103 Q N 117.500 -103 Q NE2 111.980 -104 K H 7.440 -104 K HA 3.890 -104 K HB2 1.490 -104 K HB3 1.140 -104 K HG2 1.000 -104 K HG3 0.490 -104 K HD2 1.390 -104 K HD3 1.370 -104 K HE2 2.780 -104 K CA 58.940 -104 K CB 33.730 -104 K CG 24.270 -104 K CD 29.710 -104 K CE 41.950 -104 K N 117.680 -105 Y H 8.100 -105 Y HA 4.840 -105 Y HB2 3.460 -105 Y HB3 3.110 -105 Y HD1 7.610 -105 Y HD2 7.610 -105 Y HE1 7.000 -105 Y HE2 7.000 -105 Y CA 58.680 -105 Y CB 39.880 -105 Y N 113.210 -106 G H 7.790 -106 G HA2 3.970 -106 G HA3 3.800 -106 G CA 45.530 -106 G N 112.690 - -S2 -1 0.732500259709 A -2 0.761423438143 D -3 0.827047739975 L -4 0.857001557995 E -5 0.870549058754 D -6 0.862864722612 N -7 0.868057655866 W -8 0.87940404321 E -9 0.895145611634 T -10 0.897281926148 L -11 0.895542383102 N -12 0.892033097095 D -13 0.886910420287 N -14 0.881484728969 L -15 0.889543077906 K -16 0.904466988256 V -17 0.915554962583 I -18 0.893277071184 E -19 0.837068142144 K -20 0.79177565315 A -21 0.785857781439 D -22 0.821100205386 N -23 0.856654329775 A -24 0.876478558145 A -25 0.88807299598 Q -26 0.907527497503 V -27 0.911829617029 K -28 0.900014797767 D -29 0.88867176463 A -30 0.887139620059 L -31 0.902022895242 T -32 0.908907428022 K -33 0.915652008848 M -34 0.906099480095 R -35 0.89010908615 A -36 0.87019190339 A -37 0.870982108382 A -38 0.88200430089 L -39 0.902139241857 D -40 0.899176401458 A -41 0.882503969156 Q -42 0.797680357371 K -43 0.766868936245 A -44 0.753943784358 T -45 0.805359814696 P -46 0.817475474101 P -47 0.830299492984 K -48 0.828144583675 L -49 0.829249871755 E -50 0.782750954536 D -51 0.754422617136 K -52 0.701169120099 S -53 0.671291180073 P -54 0.643991337507 D -55 0.685329134202 S -56 0.753369918438 P -57 0.833711166626 E -58 0.854479850597 M -59 0.872775192994 K -60 0.885349848154 D -61 0.895496936079 F -62 0.898130368478 R -63 0.895107135117 H -64 0.903876180409 G -65 0.907399567697 F -66 0.902782522689 D -67 0.897118314598 I -68 0.890769318465 L -69 0.887046912247 V -70 0.876978842403 G -71 0.879502540778 Q -72 0.893724424885 I -73 0.900924844828 D -74 0.893552298527 D -75 0.874586436341 A -76 0.869348236882 L -77 0.874433089155 K -78 0.881560590165 L -79 0.869570247081 A -80 0.821820492525 N -81 0.778523146227 E -82 0.787717143754 G -83 0.832067016977 K -84 0.892929631947 V -85 0.89431977873 K -86 0.894548948304 E -87 0.877125269535 A -88 0.867460485033 Q -89 0.834345798349 A -90 0.822300415629 A -91 0.818573862071 A -92 0.837395933189 E -93 0.855617674494 Q -94 0.880551853989 L -95 0.905840355385 K -96 0.923527805323 T -97 0.927164679022 T -98 0.919489664993 I -99 0.898838383252 R -100 0.889635625147 A -101 0.885080746753 Y -102 0.894662486464 N -103 0.878257013101 Q -104 0.838936990499 K -105 0.775539736673 Y -106 0.744187055308 G - -pH -4.84 diff --git a/train_model/shifts/A059_bmr6024.tab b/train_model/shifts/A059_bmr6024.tab deleted file mode 100644 index 35106c9..0000000 --- a/train_model/shifts/A059_bmr6024.tab +++ /dev/null @@ -1,1245 +0,0 @@ -DATA SEQUENCE PGTLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -27 P CA 65.200 -27 P C 179.000 -28 G N 113.680 -28 G H 11.760 -28 G CA 46.250 -28 G C 177.170 -29 T N 121.120 -29 T H 7.720 -29 T CA 64.750 -29 T CB 67.540 -29 T C 176.330 -30 L N 120.400 -30 L H 7.120 -30 L CA 57.430 -30 L CB 40.300 -30 L C 179.100 -31 V N 118.910 -31 V H 7.590 -31 V CA 66.610 -31 V CB 31.110 -31 V C 178.560 -32 K N 119.430 -32 K H 7.050 -32 K CA 56.810 -32 K CB 29.820 -32 K C 178.300 -33 V N 123.060 -33 V H 8.290 -33 V CA 67.160 -33 V CB 30.600 -33 V C 176.910 -34 K N 118.180 -34 K H 7.710 -34 K CA 59.730 -34 K CB 31.260 -34 K C 179.350 -35 D N 120.260 -35 D H 8.150 -35 D CA 57.400 -35 D CB 41.950 -35 D C 178.110 -36 A N 122.000 -36 A H 8.550 -36 A CA 55.250 -36 A CB 17.890 -36 A C 179.640 -37 E N 117.750 -37 E H 7.920 -37 E CA 60.850 -37 E CB 28.850 -37 E C 180.560 -38 D N 120.060 -38 D H 7.930 -38 D CA 57.210 -38 D CB 40.680 -38 D C 179.240 -39 Q N 118.440 -39 Q H 8.860 -39 Q CA 58.410 -39 Q CB 28.140 -39 Q C 179.280 -40 L N 114.430 -40 L H 8.720 -40 L CA 54.830 -40 L C 179.070 -41 G N 112.990 -41 G H 8.100 -41 G CA 47.260 -41 G C 174.100 -42 A N 119.570 -42 A H 7.720 -42 A CA 50.730 -42 A CB 23.510 -42 A C 174.880 -43 R N 115.420 -43 R H 7.630 -43 R CA 55.790 -43 R CB 32.580 -43 R C 177.760 -44 V N 128.330 -44 V H 10.590 -44 V CA 61.280 -44 V C 172.810 -45 G N 111.260 -45 G H 8.880 -45 G CA 43.910 -45 G C 172.500 -46 Y N 124.150 -46 Y H 9.460 -46 Y CA 56.950 -46 Y CB 44.550 -46 Y C 174.120 -47 I N 125.670 -47 I H 8.060 -47 I CA 59.350 -47 I CB 41.290 -47 I C 171.390 -48 E N 123.900 -48 E H 7.810 -48 E CA 54.200 -48 E CB 34.090 -48 E C 175.070 -49 L N 126.770 -49 L H 9.710 -49 L CA 53.170 -49 L CB 46.380 -49 L C 175.810 -50 D N 126.230 -50 D H 9.040 -50 D CA 55.430 -50 D CB 42.830 -50 D C 176.830 -51 L N 128.930 -51 L H 8.270 -51 L CA 58.640 -51 L CB 42.500 -51 L C 177.660 -52 N N 116.620 -52 N H 8.670 -52 N CA 56.320 -52 N CB 38.580 -52 N C 177.030 -53 S N 112.970 -53 S H 8.590 -53 S CA 59.040 -53 S C 176.580 -54 G N 112.390 -54 G H 8.010 -54 G CA 45.560 -54 G C 172.460 -55 K N 119.510 -55 K H 7.690 -55 K CA 56.500 -55 K CB 33.090 -55 K C 176.210 -56 I N 124.770 -56 I H 8.650 -56 I CA 62.580 -56 I CB 37.150 -56 I C 176.210 -57 L N 130.400 -57 L H 8.960 -57 L CA 55.750 -57 L CB 41.630 -57 L C 177.170 -58 E N 115.940 -58 E H 7.580 -58 E CA 55.010 -58 E CB 33.400 -58 E C 174.540 -59 S N 115.810 -59 S H 9.030 -59 S CA 57.940 -59 S CB 66.840 -59 S C 172.050 -60 F N 122.480 -60 F H 9.570 -60 F CA 59.850 -60 F CB 43.300 -60 F C 173.330 -61 R H 8.760 -61 R CA 57.700 -61 R CB 27.900 -61 R C 173.400 -62 P CA 65.210 -62 P CB 32.210 -62 P C 177.620 -63 E N 116.560 -63 E H 8.490 -63 E CA 54.920 -63 E CB 28.810 -63 E C 175.150 -64 E N 117.460 -64 E H 6.850 -64 E CA 54.930 -64 E CB 31.710 -64 E C 174.940 -65 R N 117.100 -65 R H 8.280 -65 R CA 55.850 -65 R CB 31.480 -65 R C 177.310 -66 F H 8.720 -66 F CA 55.720 -66 F CB 41.990 -66 F C 172.560 -67 P CA 62.700 -67 P CB 31.840 -67 P C 176.310 -68 M N 119.340 -68 M H 7.780 -68 M CA 58.280 -68 M CB 34.990 -68 M C 179.780 -69 M N 120.710 -69 M H 10.510 -69 M CA 56.300 -69 M CB 31.040 -69 M C 177.220 -70 S N 110.750 -70 S H 7.890 -70 S CA 57.390 -70 S CB 65.740 -70 S C 176.220 -71 T N 112.240 -71 T H 7.900 -71 T CA 65.940 -71 T CB 69.090 -71 T C 175.370 -72 F N 116.920 -72 F H 7.740 -72 F CA 59.390 -72 F CB 39.070 -72 F C 176.670 -73 K N 122.170 -73 K H 7.410 -73 K CA 59.910 -73 K CB 31.110 -73 K C 177.520 -74 V N 115.470 -74 V H 6.610 -74 V CA 66.340 -74 V CB 32.170 -74 V C 176.110 -75 L N 117.740 -75 L H 6.630 -75 L CA 57.280 -75 L CB 40.010 -75 L C 178.160 -76 L N 116.750 -76 L H 8.010 -76 L CA 57.360 -76 L CB 41.790 -76 L C 177.310 -77 C N 113.720 -77 C H 7.440 -77 C CA 63.730 -77 C C 175.720 -78 G N 111.060 -78 G H 8.360 -78 G CA 47.790 -78 G C 173.200 -79 A N 124.640 -79 A H 7.790 -79 A CA 54.940 -79 A CB 16.240 -79 A C 181.070 -80 V N 119.430 -80 V H 7.980 -80 V CA 66.690 -80 V CB 31.580 -80 V C 178.150 -81 L N 119.290 -81 L H 8.480 -81 L CA 57.810 -81 L CB 39.970 -81 L C 178.340 -82 S N 115.700 -82 S H 8.150 -82 S CA 61.700 -82 S CB 62.830 -82 S C 178.060 -83 R N 121.940 -83 R H 7.500 -83 R CA 59.280 -83 R CB 29.760 -83 R C 179.530 -84 V N 124.460 -84 V H 8.290 -84 V CA 65.020 -84 V CB 30.500 -84 V C 180.950 -85 D N 123.380 -85 D H 9.080 -85 D CA 57.230 -85 D CB 40.620 -85 D C 177.850 -86 A N 118.600 -86 A H 7.510 -86 A CA 52.250 -86 A C 178.000 -87 G N 107.780 -87 G H 8.200 -87 G CA 45.730 -87 G C 175.000 -88 Q N 117.400 -88 Q H 8.390 -88 Q CA 55.630 -88 Q CB 29.830 -88 Q C 173.610 -89 E N 118.140 -89 E H 7.340 -89 E CA 52.860 -89 E CB 33.300 -89 E C 172.790 -90 Q N 125.170 -90 Q H 10.070 -90 Q CA 54.810 -90 Q CB 30.980 -90 Q C 176.160 -91 L N 123.020 -91 L H 9.050 -91 L CA 57.620 -91 L C 177.450 -92 G N 102.150 -92 G H 8.370 -92 G CA 44.480 -92 G C 173.950 -93 R N 122.650 -93 R H 7.340 -93 R CA 57.910 -93 R CB 31.240 -93 R C 174.810 -94 R N 127.260 -94 R H 8.520 -94 R CA 56.470 -94 R CB 31.040 -94 R C 174.580 -95 I N 130.300 -95 I H 9.100 -95 I CA 60.360 -95 I CB 38.480 -95 I C 174.640 -96 H N 124.560 -96 H H 8.460 -96 H CA 55.370 -96 H CB 30.710 -96 H C 174.200 -97 Y N 120.970 -97 Y H 8.470 -97 Y CA 56.000 -97 Y CB 38.370 -97 Y C 173.120 -98 S N 114.620 -98 S H 9.450 -98 S CA 56.990 -98 S CB 67.050 -98 S C 175.780 -99 Q N 121.870 -99 Q H 9.070 -99 Q CA 58.980 -99 Q CB 27.750 -99 Q C 178.100 -100 N N 115.230 -100 N H 8.210 -100 N CA 55.060 -100 N CB 37.960 -100 N C 175.660 -101 D N 116.700 -101 D H 7.880 -101 D CA 55.680 -101 D CB 42.320 -101 D C 175.600 -102 L N 116.750 -102 L H 7.110 -102 L CA 55.300 -102 L CB 41.250 -102 L C 178.080 -103 V N 117.340 -103 V H 7.750 -103 V CA 58.870 -103 V CB 33.970 -103 V C 176.710 -104 E N 123.270 -104 E H 8.550 -104 E CA 57.870 -104 E CB 29.740 -104 E C 175.050 -105 Y N 121.240 -105 Y H 8.670 -105 Y CA 60.440 -105 Y CB 35.720 -106 S H 8.340 -106 S CA 55.620 -106 S CB 64.680 -107 P CA 64.140 -107 P CB 31.490 -107 P C 177.860 -108 V N 118.310 -108 V H 8.650 -108 V CA 64.380 -108 V CB 32.670 -108 V C 179.230 -109 T N 113.590 -109 T H 9.610 -109 T CA 63.910 -109 T CB 69.210 -109 T C 182.080 -110 E N 120.050 -110 E H 8.200 -110 E CA 58.790 -110 E CB 28.140 -110 E C 176.530 -111 K N 116.300 -111 K H 7.430 -111 K CA 55.960 -111 K CB 32.050 -111 K C 177.370 -112 H N 116.230 -112 H H 7.130 -112 H CA 55.220 -112 H CB 28.480 -112 H C 174.610 -113 L N 120.270 -113 L H 7.830 -113 L CA 58.120 -113 L CB 41.340 -113 L C 179.220 -114 T N 109.500 -114 T H 8.300 -114 T CA 64.350 -114 T CB 68.680 -114 T C 175.690 -115 D N 117.200 -115 D H 8.810 -115 D CA 53.970 -115 D C 177.750 -116 G N 110.850 -116 G H 7.900 -116 G CA 45.010 -116 G C 171.700 -117 M N 113.480 -117 M H 8.290 -117 M CA 54.940 -117 M CB 39.810 -117 M C 175.250 -118 T N 112.330 -118 T H 8.930 -118 T CA 60.190 -118 T CB 70.880 -118 T C 175.950 -119 V N 122.000 -119 V H 8.100 -119 V CA 67.970 -119 V CB 31.190 -119 V C 178.100 -120 R N 118.310 -120 R H 9.070 -120 R CA 60.060 -120 R CB 30.720 -120 R C 177.690 -121 E N 118.490 -121 E H 7.630 -121 E CA 58.330 -121 E CB 29.590 -121 E C 180.700 -122 L N 122.800 -122 L H 9.100 -122 L CA 57.940 -122 L CB 40.430 -122 L C 179.210 -123 C N 119.000 -123 C H 8.150 -123 C CA 62.160 -123 C CB 42.190 -123 C C 176.090 -124 S N 113.420 -124 S H 7.730 -124 S CA 61.270 -124 S CB 61.800 -124 S C 179.100 -125 A N 124.630 -125 A H 8.510 -125 A CA 55.460 -125 A CB 17.080 -125 A C 180.370 -126 A N 120.920 -126 A H 8.670 -126 A CA 55.000 -126 A CB 17.030 -126 A C 178.550 -127 I N 113.730 -127 I H 8.220 -127 I CA 64.810 -127 I CB 37.360 -127 I C 176.530 -128 T N 109.530 -128 T H 8.940 -128 T CA 65.150 -128 T CB 70.300 -128 T C 176.010 -129 M N 114.200 -129 M H 6.730 -129 M CA 53.030 -129 M CB 32.920 -129 M C 176.310 -130 S N 115.320 -130 S H 7.130 -130 S CA 59.050 -130 S CB 63.520 -130 S C 174.300 -131 D N 120.620 -131 D H 7.380 -131 D CA 56.110 -131 D CB 43.980 -131 D C 176.660 -132 N N 127.230 -132 N H 8.820 -132 N CA 56.230 -132 N CB 38.710 -132 N C 178.140 -133 T N 120.230 -133 T H 7.660 -133 T CA 67.920 -133 T CB 66.960 -133 T C 176.690 -134 A N 122.630 -134 A H 8.950 -134 A CA 55.100 -134 A CB 18.210 -134 A C 178.520 -135 A N 115.190 -135 A H 7.090 -135 A CA 54.510 -135 A CB 18.950 -135 A C 178.270 -136 N N 119.680 -136 N H 7.930 -136 N CA 56.130 -136 N CB 36.990 -136 N C 178.830 -137 L N 121.490 -137 L H 9.070 -137 L CA 58.090 -137 L CB 41.370 -137 L C 181.280 -138 L N 119.340 -138 L H 8.120 -138 L CA 57.360 -138 L CB 42.060 -138 L C 180.850 -139 L N 124.080 -139 L H 9.160 -139 L CA 57.810 -139 L CB 43.010 -139 L C 180.200 -140 T N 118.030 -140 T H 8.700 -140 T CA 67.720 -140 T CB 68.560 -140 T C 177.870 -141 T N 112.820 -141 T H 7.620 -141 T CA 65.310 -141 T CB 68.680 -141 T C 175.800 -142 I N 111.070 -142 I H 6.880 -142 I CA 61.010 -142 I C 175.520 -143 G N 106.470 -143 G H 7.470 -143 G CA 44.970 -143 G C 175.210 -144 G H 8.190 -144 G CA 45.100 -144 G C 171.700 -145 P CA 66.260 -145 P CB 31.860 -145 P C 177.970 -146 K N 116.130 -146 K H 8.640 -146 K CA 59.370 -146 K CB 31.340 -146 K C 179.930 -147 E N 118.600 -147 E H 7.320 -147 E CA 57.060 -147 E CB 28.950 -147 E C 180.450 -148 L N 123.410 -148 L H 7.650 -148 L CA 57.390 -148 L CB 39.670 -148 L C 178.240 -149 T N 117.090 -149 T H 8.160 -149 T CA 67.760 -149 T CB 68.450 -149 T C 175.170 -150 A N 123.150 -150 A H 7.890 -150 A CA 55.650 -150 A CB 17.570 -150 A C 179.620 -151 F N 120.590 -151 F H 7.790 -151 F CA 61.020 -151 F CB 37.840 -151 F C 177.820 -152 L N 121.570 -152 L H 8.040 -152 L CA 57.610 -152 L CB 39.280 -152 L C 179.200 -153 H N 120.740 -153 H H 8.890 -153 H CA 59.130 -153 H CB 28.720 -153 H C 179.890 -154 N N 118.290 -154 N H 8.370 -154 N CA 55.630 -154 N CB 38.000 -154 N C 176.530 -155 M N 115.630 -155 M H 7.490 -155 M CA 55.330 -155 M C 175.890 -156 G N 107.770 -156 G H 7.710 -156 G CA 45.170 -156 G C 172.760 -157 D N 121.830 -157 D H 8.000 -157 D CA 52.330 -157 D CB 39.570 -157 D C 174.800 -158 H N 121.260 -158 H H 8.320 -158 H CA 54.460 -158 H CB 29.200 -158 H C 175.050 -159 V N 121.470 -159 V H 8.800 -159 V CA 63.730 -159 V CB 34.220 -159 V C 176.150 -160 T N 125.680 -160 T H 9.380 -160 T CA 64.730 -160 T CB 66.800 -160 T C 172.880 -161 R N 119.860 -161 R H 8.450 -161 R CA 54.050 -161 R CB 32.010 -161 R C 171.740 -162 L N 121.170 -162 L H 7.730 -162 L CA 53.160 -162 L CB 45.260 -162 L C 174.330 -163 D N 126.740 -163 D H 10.000 -163 D CA 55.410 -163 D CB 37.830 -163 D C 175.710 -164 R N 125.210 -164 R H 9.230 -164 R CA 55.250 -164 R CB 33.980 -164 R C 170.680 -165 W N 114.470 -165 W H 7.690 -165 W CA 55.040 -165 W CB 28.930 -165 W C 178.020 -166 E H 9.500 -166 E CA 54.920 -166 E CB 27.850 -166 E C 178.480 -167 P CA 63.850 -167 P CB 33.710 -167 P C 177.900 -168 E N 128.180 -168 E H 8.630 -168 E CA 60.680 -168 E CB 29.050 -168 E C 176.760 -169 L N 113.050 -169 L H 7.660 -169 L CA 57.180 -169 L CB 40.070 -169 L C 176.930 -170 N N 119.840 -170 N H 7.550 -170 N CA 53.900 -170 N CB 40.450 -170 N C 174.850 -171 E N 120.760 -171 E H 7.450 -171 E CA 60.600 -171 E CB 30.380 -171 E C 175.830 -172 A N 118.330 -172 A H 9.480 -172 A CA 51.910 -172 A CB 17.680 -173 I H 8.630 -173 I CA 60.090 -173 I CB 36.680 -174 P CA 64.200 -174 P CB 31.080 -174 P C 177.630 -175 N N 115.940 -175 N H 8.870 -175 N CA 55.250 -175 N CB 37.310 -175 N C 173.320 -176 D N 120.960 -176 D H 7.600 -176 D CA 53.310 -176 D CB 41.780 -176 D C 177.340 -177 E N 126.380 -177 E H 8.960 -177 E CA 56.750 -177 E CB 29.440 -177 E C 177.740 -178 R N 122.280 -178 R H 8.090 -178 R CA 57.210 -178 R CB 30.190 -178 R C 177.260 -179 D N 115.690 -179 D H 8.780 -179 D CA 55.830 -179 D CB 42.150 -179 D C 178.000 -180 T N 105.060 -180 T H 7.280 -180 T CA 59.740 -180 T CB 74.890 -180 T C 173.150 -181 T N 111.780 -181 T H 8.220 -181 T CA 59.660 -181 T CB 68.750 -181 T C 173.650 -182 M H 8.510 -182 M CA 53.130 -182 M CB 34.300 -182 M C 175.150 -183 P CA 67.330 -183 P CB 32.020 -183 P C 176.970 -184 A N 114.650 -184 A H 8.650 -184 A CA 56.050 -184 A CB 18.090 -184 A C 179.160 -185 A N 121.070 -185 A H 6.860 -185 A CA 54.640 -185 A CB 18.510 -185 A C 178.080 -186 M N 116.180 -186 M H 8.310 -186 M CA 57.210 -186 M CB 30.780 -186 M C 177.980 -187 A N 117.770 -187 A H 8.270 -187 A CA 55.610 -187 A CB 18.890 -187 A C 178.550 -188 T N 112.390 -188 T H 7.680 -188 T CA 66.420 -188 T CB 68.700 -188 T C 177.460 -189 T N 124.600 -189 T H 9.030 -189 T CA 66.880 -189 T CB 67.740 -189 T C 175.830 -190 L N 121.360 -190 L H 8.830 -190 L CA 57.980 -190 L CB 40.940 -190 L C 178.330 -191 R N 118.310 -191 R H 8.120 -191 R CA 60.730 -191 R CB 28.480 -191 R C 178.840 -192 K N 120.950 -192 K H 8.090 -192 K CA 60.010 -192 K CB 32.230 -192 K C 178.750 -193 L N 117.440 -193 L H 8.040 -193 L CA 57.810 -193 L CB 42.180 -193 L C 177.540 -194 L N 111.470 -194 L H 8.030 -194 L CA 56.610 -194 L CB 42.410 -194 L C 178.430 -195 T N 105.580 -195 T H 7.980 -195 T CA 61.010 -195 T C 174.740 -196 G N 110.580 -196 G H 7.880 -196 G CA 45.020 -196 G C 174.060 -197 E N 116.830 -197 E H 8.370 -197 E CA 55.950 -197 E CB 29.170 -197 E C 176.510 -198 L N 122.710 -198 L H 7.470 -198 L CA 58.150 -198 L CB 42.090 -198 L C 177.500 -199 L N 118.320 -199 L H 8.690 -199 L CA 52.690 -199 L CB 43.640 -199 L C 177.710 -200 T N 112.520 -200 T H 8.950 -200 T CA 62.090 -200 T CB 71.570 -200 T C 175.470 -201 L N 122.970 -201 L H 8.680 -201 L CA 58.820 -201 L CB 40.960 -201 L C 179.200 -202 A N 118.630 -202 A H 8.430 -202 A CA 54.860 -202 A C 181.600 -203 S N 118.470 -203 S H 7.750 -203 S CA 62.630 -203 S C 175.170 -204 R N 123.530 -204 R H 9.060 -204 R CA 60.280 -204 R CB 30.430 -204 R C 178.670 -205 Q N 117.710 -205 Q H 8.210 -205 Q CA 57.490 -205 Q CB 28.000 -205 Q C 177.230 -206 Q N 118.160 -206 Q H 7.590 -206 Q CA 56.910 -206 Q CB 28.080 -206 Q C 177.960 -207 L N 121.090 -207 L H 7.970 -207 L CA 58.130 -207 L CB 41.050 -207 L C 178.380 -208 I N 118.130 -208 I H 7.790 -208 I CA 65.430 -208 I CB 37.640 -208 I C 177.380 -209 D N 122.390 -209 D H 8.660 -209 D CA 57.570 -209 D CB 39.690 -209 D C 181.480 -210 W N 120.410 -210 W H 8.030 -210 W CA 59.690 -210 W CB 28.500 -210 W C 177.240 -211 M N 115.990 -211 M H 7.720 -211 M CA 59.310 -211 M CB 35.040 -211 M C 180.370 -212 E N 124.820 -212 E H 9.630 -212 E CA 59.580 -212 E CB 29.360 -212 E C 178.220 -213 A N 119.700 -213 A H 7.340 -213 A CA 51.750 -213 A CB 18.630 -213 A C 175.640 -214 D N 115.870 -214 D H 6.980 -214 D C 177.400 -215 K N 127.280 -215 K H 9.480 -215 K C 179.630 -216 V N 110.560 -216 V H 7.230 -216 V CA 60.760 -216 V CB 31.490 -216 V C 175.110 -217 A N 125.440 -217 A H 8.870 -217 A CA 50.470 -217 A C 178.410 -218 G H 8.910 -218 G CA 48.660 -218 G C 173.910 -219 P CA 63.940 -219 P CB 31.930 -219 P C 175.240 -220 L N 114.090 -220 L H 6.810 -220 L CA 51.890 -220 L CB 39.240 -220 L C 176.470 -221 L N 123.290 -221 L H 6.890 -221 L CA 57.970 -221 L CB 41.490 -221 L C 178.700 -222 R N 116.010 -222 R H 8.940 -222 R CA 59.750 -222 R CB 29.420 -222 R C 177.590 -223 S N 113.260 -223 S H 7.000 -223 S CA 60.940 -223 S CB 63.050 -223 S C 174.110 -224 A N 122.760 -224 A H 7.280 -224 A CA 50.620 -224 A CB 19.220 -224 A C 176.400 -225 L H 6.700 -225 L CA 52.990 -225 L CB 43.070 -225 L C 174.650 -226 P CA 61.460 -226 P CB 31.570 -226 P C 175.920 -227 A N 122.680 -227 A H 8.210 -227 A CA 53.340 -227 A C 179.520 -228 G N 110.170 -228 G H 8.800 -228 G CA 45.340 -228 G C 175.440 -229 W N 120.660 -229 W H 7.630 -229 W CA 59.110 -229 W CB 28.570 -229 W C 175.500 -230 F N 123.050 -230 F H 9.380 -230 F CA 56.760 -230 F CB 41.720 -230 F C 174.880 -231 I N 123.390 -231 I H 7.490 -231 I CA 60.430 -231 I CB 39.630 -231 I C 169.660 -232 A N 128.040 -232 A H 8.440 -232 A CA 50.600 -232 A CB 21.100 -232 A C 175.000 -233 D N 124.000 -233 D H 8.240 -233 D CA 53.030 -233 D CB 44.860 -233 D C 172.810 -234 K N 109.680 -234 K H 8.030 -234 K CA 55.600 -234 K CB 33.930 -234 K C 174.700 -235 S N 115.590 -235 S H 8.240 -235 S CA 57.230 -235 S C 174.180 -236 G H 8.580 -236 G CA 46.190 -236 G C 171.980 -237 A CA 52.990 -237 A C 175.580 -238 G N 107.470 -238 G H 7.690 -238 G CA 45.330 -238 G C 172.840 -240 E N 117.240 -240 E H 7.860 -240 E CA 56.130 -240 E CB 29.620 -240 E C 176.090 -241 R N 118.160 -241 R H 9.440 -241 R CA 57.200 -241 R C 176.160 -242 G N 102.980 -242 G H 8.770 -242 G CA 46.500 -242 G C 177.350 -243 S N 119.240 -243 S H 7.520 -243 S CA 60.000 -243 S CB 64.130 -243 S C 175.050 -244 R N 126.310 -244 R H 9.040 -244 R CA 54.330 -244 R C 174.350 -245 G N 111.530 -245 G H 8.520 -245 G CA 46.520 -245 G C 170.380 -246 I N 117.060 -246 I H 9.160 -246 I CA 59.640 -246 I CB 40.410 -246 I C 170.510 -247 I N 118.110 -247 I H 8.090 -247 I CA 58.440 -247 I CB 39.440 -247 I C 174.860 -248 A N 122.690 -248 A H 8.990 -248 A CA 51.380 -248 A CB 23.970 -248 A C 174.730 -249 A N 122.780 -249 A H 9.330 -249 A CA 50.390 -249 A CB 20.040 -249 A C 175.700 -250 L N 121.100 -250 L H 9.310 -250 L CA 55.090 -250 L C 176.880 -251 G H 8.790 -251 G CA 46.700 -251 G C 181.350 -252 P CA 60.770 -252 P CB 31.220 -252 P C 176.160 -254 D N 114.390 -254 D H 7.910 -254 D CA 54.940 -254 D C 177.210 -255 G N 100.340 -255 G H 7.720 -255 G CA 46.750 -255 G C 173.470 -256 K H 7.170 -256 K CA 52.300 -256 K CB 33.990 -256 K C 172.570 -257 P CA 62.110 -257 P CB 30.940 -257 P C 176.120 -258 S N 112.730 -258 S H 8.530 -258 S CA 59.050 -258 S CB 65.380 -258 S C 174.660 -259 R N 122.610 -259 R H 8.820 -259 R CA 55.790 -259 R CB 35.280 -259 R C 174.660 -260 I N 122.340 -260 I H 9.190 -260 I CA 58.690 -260 I CB 40.120 -260 I C 174.670 -261 V N 126.150 -261 V H 9.210 -261 V CA 59.600 -261 V CB 35.540 -261 V C 173.660 -262 V N 125.300 -262 V H 8.250 -262 V CA 60.490 -262 V CB 35.090 -262 V C 173.820 -263 I N 123.180 -263 I H 8.330 -263 I CA 59.970 -263 I CB 41.230 -263 I C 174.400 -264 Y N 122.130 -264 Y H 8.720 -264 Y CA 57.100 -264 Y CB 44.840 -264 Y C 174.020 -265 T N 111.450 -265 T H 8.920 -265 T CA 59.620 -265 T CB 70.080 -265 T C 172.580 -266 T N 121.950 -266 T H 7.990 -266 T CA 63.490 -266 T C 171.730 -267 G N 114.040 -267 G H 8.650 -267 G CA 45.590 -267 G C 174.980 -268 S N 114.780 -268 S H 8.360 -268 S CA 58.940 -268 S CB 65.290 -268 S C 175.990 -269 Q N 123.510 -269 Q H 8.820 -269 Q CA 55.650 -269 Q CB 28.630 -269 Q C 176.060 -270 A N 123.380 -270 A H 8.670 -270 A CA 52.180 -270 A CB 20.020 -270 A C 178.810 -271 T N 112.930 -271 T H 8.640 -271 T CA 61.620 -271 T CB 70.850 -271 T C 176.080 -272 M N 122.380 -272 M H 9.120 -272 M CA 58.050 -272 M CB 30.550 -272 M C 177.920 -273 D N 116.580 -273 D H 8.440 -273 D CA 57.740 -273 D CB 40.420 -273 D C 178.780 -274 E N 120.210 -274 E H 7.620 -274 E CA 58.860 -274 E CB 29.720 -274 E C 179.480 -275 R N 118.800 -275 R H 8.140 -275 R CA 60.620 -275 R CB 30.500 -275 R C 177.640 -276 N N 116.920 -276 N H 8.760 -276 N CA 55.260 -276 N CB 36.960 -276 N C 176.660 -277 R N 118.700 -277 R H 8.010 -277 R CA 59.120 -277 R CB 29.570 -277 R C 178.970 -278 Q N 114.780 -278 Q H 7.810 -278 Q CA 58.190 -278 Q CB 27.140 -278 Q C 178.620 -279 I N 117.680 -279 I H 7.430 -279 I CA 65.740 -279 I CB 35.840 -279 I C 177.360 -280 A N 123.390 -280 A H 8.730 -280 A CA 55.980 -280 A CB 17.400 -280 A C 180.620 -281 E N 117.960 -281 E H 8.450 -281 E CA 59.610 -281 E CB 29.360 -281 E C 180.930 -282 I N 123.600 -282 I H 8.080 -282 I CA 66.580 -282 I C 178.140 -283 G N 106.480 -283 G H 8.360 -283 G CA 47.630 -283 G C 174.020 -284 A N 122.350 -284 A H 8.620 -284 A CA 55.060 -284 A CB 17.390 -284 A C 180.410 -285 S N 114.390 -285 S H 7.620 -285 S CA 61.860 -285 S CB 62.500 -285 S C 175.950 -286 L N 123.780 -286 L H 8.270 -286 L CA 58.090 -286 L CB 40.200 -286 L C 178.930 -287 I N 118.280 -287 I H 7.900 -287 I CA 63.570 -287 I CB 36.660 -287 I C 178.730 -288 K N 121.440 -288 K H 8.040 -288 K CA 58.920 -288 K CB 31.810 -288 K C 178.350 -289 H N 114.710 -289 H H 7.670 -289 H CA 55.250 -289 H CB 28.010 -289 H C 173.900 -290 W H 7.290 - -S2 -28 0.94334166843 G -37 0.948459167861 E -49 0.914183390605 L -63 0.754519565122 E -76 0.778376353575 L -94 0.663255955908 R -98 0.884882301121 S -113 0.860168344637 L -114 0.841197550642 T -121 0.915971843963 E -122 0.902457992437 L -129 0.911916666676 M -131 0.930547230951 D -171 0.897900495601 E -178 0.670090894701 R -187 0.860822395395 A -194 0.806937709144 L -199 0.857008628384 L -218 0.866411587883 G -255 0.852039266605 G - -pH -100.00 diff --git a/train_model/shifts/A061_bmr6016.tab b/train_model/shifts/A061_bmr6016.tab deleted file mode 100644 index 995b750..0000000 --- a/train_model/shifts/A061_bmr6016.tab +++ /dev/null @@ -1,1424 +0,0 @@ -DATA SEQUENCE EEEGFVEMVDGQGYYVEMTVGSPQTLNILVDTGSNFAVGAALHRYYQRQLSSTYRDLRKGVYVYQGKWEGELGTDLVSIPHGNVTVRANIAAITESDKFFIWEGILGLAYAEIARPDDSLEPFFDSLVKQTPNLFSLQGAGFEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAEGFYVVFDRARKRIGFAVSAEFRTAAVEGVTLDMEDCGYNIPQTDES - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - --12 E N 120.640 --12 E H 8.120 --12 E CA 56.460 --12 E CB 30.530 --11 E H 8.330 --9 E N 121.210 --6 G H 8.460 --1 F C 176.720 -0 V N 118.620 -0 V H 7.420 -0 V CA 64.940 -0 V C 177.030 -1 E N 120.000 -1 E H 9.040 -1 E CA 58.240 -1 E C 177.440 -2 M N 118.020 -2 M H 8.090 -2 M CA 55.870 -2 M C 173.410 -3 V N 117.150 -3 V H 6.840 -3 V CA 63.320 -4 D H 7.530 -11 G C 174.560 -12 Q N 117.380 -12 Q H 8.070 -12 Q CA 55.130 -12 Q C 176.180 -13 G N 109.720 -13 G H 7.760 -13 G CA 45.020 -13 G C 172.070 -14 Y N 119.540 -14 Y H 8.640 -14 Y CA 56.850 -14 Y CB 40.900 -14 Y C 174.640 -15 Y N 117.380 -15 Y H 9.180 -15 Y CA 54.620 -15 Y CB 42.730 -15 Y C 172.100 -16 V N 122.190 -16 V H 9.230 -16 V CA 58.820 -16 V CB 36.830 -16 V C 172.990 -17 E N 128.790 -17 E H 8.460 -17 E CA 57.500 -17 E CB 30.770 -17 E C 176.640 -18 M N 123.670 -18 M H 9.350 -18 M CA 55.500 -18 M CB 37.830 -18 M C 174.210 -19 T N 108.770 -19 T H 8.800 -19 T CA 59.180 -19 T CB 70.980 -19 T C 173.760 -20 V N 119.320 -20 V H 8.800 -20 V CA 59.720 -20 V C 177.030 -21 G N 110.710 -21 G H 8.630 -21 G CA 43.680 -22 S H 7.450 -24 P C 177.840 -25 Q N 126.100 -25 Q H 8.660 -25 Q CA 55.040 -25 Q CB 28.840 -25 Q C 175.500 -26 T N 121.420 -26 T H 8.210 -26 T CA 63.940 -26 T CB 69.020 -26 T C 173.620 -27 L N 125.650 -27 L H 8.850 -27 L CA 53.990 -27 L CB 47.860 -27 L C 174.250 -28 N N 119.990 -28 N H 9.200 -28 N CA 51.750 -28 N CB 40.410 -28 N C 175.810 -29 I N 124.580 -29 I H 9.220 -29 I CA 57.730 -29 I CB 37.550 -29 I C 174.910 -30 L N 129.980 -30 L H 8.630 -30 L CA 55.950 -30 L CB 41.810 -30 L C 175.830 -31 V N 125.560 -31 V H 8.900 -31 V CA 63.380 -31 V CB 31.560 -31 V C 176.080 -32 D N 130.190 -32 D H 8.240 -32 D CA 53.160 -32 D CB 43.690 -32 D C 175.180 -33 T N 115.760 -33 T H 8.460 -33 T CA 64.170 -33 T C 173.610 -34 G N 113.340 -34 G H 9.010 -34 G CA 45.280 -35 S H 7.290 -37 N C 174.980 -38 F N 127.030 -38 F H 8.990 -38 F CA 54.700 -38 F C 173.950 -39 A N 134.370 -39 A H 8.970 -39 A CA 50.550 -39 A CB 22.940 -39 A C 174.870 -40 V N 113.720 -40 V H 8.490 -40 V CA 58.350 -40 V C 175.240 -41 G N 112.240 -41 G H 9.630 -41 G CA 48.960 -41 G C 173.980 -42 A N 128.700 -42 A H 8.600 -42 A CA 51.870 -42 A CB 19.590 -43 A H 7.330 -48 L C 177.580 -49 H N 121.980 -49 H H 9.720 -49 H CA 56.920 -49 H CB 30.510 -49 H C 174.900 -50 R N 115.360 -50 R H 7.460 -50 R CA 54.410 -50 R CB 32.810 -50 R C 171.810 -51 Y N 109.530 -51 Y H 7.330 -51 Y CA 56.200 -51 Y CB 38.690 -51 Y C 173.420 -52 Y N 121.190 -52 Y H 9.040 -52 Y CA 55.260 -52 Y CB 39.160 -52 Y C 173.970 -53 Q N 128.560 -53 Q H 9.250 -53 Q CA 54.060 -53 Q CB 28.720 -53 Q C 177.160 -54 R N 127.380 -54 R H 8.550 -54 R CA 59.690 -54 R CB 29.170 -54 R C 178.190 -55 Q N 116.040 -55 Q H 8.830 -55 Q CA 57.330 -55 Q CB 26.510 -55 Q C 176.490 -56 L N 116.290 -56 L H 6.900 -56 L CA 54.090 -56 L CB 41.420 -56 L C 177.750 -57 S N 114.870 -57 S H 7.500 -57 S CA 62.470 -57 S CB 63.030 -57 S C 176.210 -58 S N 124.040 -58 S H 9.260 -58 S CA 60.290 -58 S CB 63.020 -58 S C 176.040 -59 T N 108.810 -59 T H 7.900 -59 T CA 60.970 -59 T CB 68.930 -59 T C 174.360 -60 Y N 124.490 -60 Y H 6.900 -60 Y CA 59.210 -60 Y CB 38.430 -60 Y C 175.770 -61 R N 130.040 -61 R H 8.410 -61 R CA 54.260 -61 R CB 31.500 -61 R C 173.190 -62 D N 123.380 -62 D H 8.250 -62 D CA 54.520 -62 D CB 42.310 -62 D C 177.920 -63 L N 126.460 -63 L H 8.340 -63 L CA 55.430 -63 L CB 42.080 -63 L C 176.260 -64 R N 119.530 -64 R H 9.090 -64 R CA 56.510 -64 R CB 27.120 -64 R C 175.170 -65 K N 118.020 -65 K H 7.980 -65 K CA 56.280 -65 K C 174.360 -66 G N 112.240 -66 G H 8.480 -66 G CA 44.210 -66 G C 172.360 -67 V N 115.570 -67 V H 8.020 -67 V CA 60.340 -67 V CB 34.320 -67 V C 171.140 -68 Y N 127.440 -68 Y H 7.930 -68 Y CA 56.820 -68 Y CB 40.430 -69 V H 7.990 -71 Y H 8.190 -73 Q C 175.070 -74 G N 109.660 -74 G H 7.930 -74 G CA 45.320 -74 G C 172.960 -75 K N 116.450 -75 K H 8.660 -75 K CA 55.570 -75 K CB 34.840 -75 K C 174.310 -76 W N 115.510 -76 W H 7.970 -76 W CA 56.260 -76 W CB 33.200 -76 W C 172.960 -77 E N 118.490 -77 E H 8.860 -77 E CA 54.710 -77 E C 175.750 -78 G N 107.440 -78 G H 8.910 -78 G CA 46.490 -78 G C 172.820 -79 E N 121.130 -79 E H 8.490 -79 E CA 55.190 -79 E CB 32.470 -79 E C 176.760 -80 L N 123.400 -80 L H 9.040 -80 L CA 55.230 -80 L C 177.040 -81 G N 111.490 -81 G H 8.680 -81 G CA 45.950 -81 G C 171.130 -82 T N 108.790 -82 T H 9.060 -82 T CA 59.310 -82 T CB 72.790 -82 T C 173.370 -83 D N 116.580 -83 D H 8.420 -83 D CA 52.630 -83 D CB 43.700 -83 D C 174.230 -84 L N 119.690 -84 L H 9.790 -84 L CA 54.120 -84 L CB 41.400 -84 L C 177.610 -85 V N 123.980 -85 V H 9.420 -85 V CA 60.700 -85 V CB 35.710 -85 V C 174.650 -86 S N 119.470 -86 S H 8.660 -86 S CA 57.010 -86 S CB 66.860 -87 I H 9.230 -88 P C 178.270 -89 H N 118.000 -89 H H 9.140 -89 H CA 54.050 -90 G H 7.120 -92 N C 174.610 -93 V N 113.280 -93 V H 7.620 -93 V CA 59.180 -93 V CB 35.320 -93 V C 174.850 -94 T N 119.640 -94 T H 8.330 -94 T CA 62.090 -94 T CB 70.950 -94 T C 173.060 -95 V N 121.120 -95 V H 8.540 -95 V CA 59.150 -95 V CB 35.210 -95 V C 174.270 -96 R N 125.540 -96 R H 9.000 -96 R CA 55.970 -96 R CB 35.350 -96 R C 174.570 -97 A N 130.750 -97 A H 8.670 -97 A CA 49.560 -97 A CB 23.060 -97 A C 175.740 -98 N N 116.300 -98 N H 8.590 -98 N CA 54.440 -98 N CB 39.680 -98 N C 175.140 -99 I N 121.120 -99 I H 9.410 -99 I CA 60.800 -99 I CB 42.300 -99 I C 174.630 -100 A N 128.720 -100 A H 8.550 -100 A CA 50.540 -100 A CB 19.590 -100 A C 173.960 -101 A N 129.390 -101 A H 9.030 -101 A CA 50.780 -101 A CB 16.750 -101 A C 175.730 -102 I N 125.110 -102 I H 9.050 -102 I CA 63.570 -102 I CB 38.450 -102 I C 177.120 -103 T N 122.180 -103 T H 9.040 -103 T CA 61.980 -103 T CB 68.630 -103 T C 174.660 -104 E N 122.920 -104 E H 7.810 -104 E CA 56.420 -104 E CB 33.040 -104 E C 174.000 -105 S N 115.120 -105 S H 8.640 -105 S CA 59.140 -105 S CB 65.720 -105 S C 172.690 -106 D N 119.660 -106 D H 8.770 -106 D CA 54.670 -106 D CB 44.500 -106 D C 174.260 -107 K N 120.350 -107 K H 8.670 -107 K CA 57.870 -107 K CB 29.470 -107 K C 173.660 -108 F N 119.330 -108 F H 8.380 -108 F CA 59.100 -108 F CB 42.120 -108 F C 174.630 -109 F N 116.610 -109 F H 8.140 -109 F CA 58.070 -109 F CB 38.540 -110 I H 7.930 -115 W C 173.580 -116 E H 11.140 -116 E C 174.950 -117 G N 106.420 -117 G H 8.260 -117 G CA 46.360 -117 G C 169.340 -118 I N 119.100 -118 I H 9.830 -118 I CA 60.720 -118 I CB 42.650 -118 I C 171.100 -119 L N 127.370 -119 L H 9.380 -119 L CA 53.120 -119 L C 173.660 -120 G N 112.950 -120 G H 7.260 -120 G CA 47.900 -120 G C 176.150 -121 L N 128.350 -121 L H 8.240 -121 L CA 55.190 -121 L CB 43.360 -121 L C 175.680 -122 A N 125.220 -122 A H 8.580 -122 A CA 51.980 -122 A CB 15.130 -122 A C 175.240 -123 Y N 111.820 -123 Y H 7.280 -123 Y CA 58.850 -123 Y CB 38.770 -123 Y C 178.430 -124 A N 124.200 -124 A H 9.860 -124 A CA 55.500 -124 A CB 17.660 -124 A C 178.260 -125 E N 114.350 -125 E H 8.100 -125 E CA 59.800 -125 E CB 30.750 -125 E C 177.720 -126 I N 104.740 -126 I H 6.710 -126 I CA 60.170 -126 I CB 37.000 -126 I C 176.530 -127 A N 127.400 -127 A H 7.920 -127 A CA 53.380 -127 A CB 19.210 -128 R H 8.590 -129 P C 175.890 -130 D N 115.530 -130 D H 7.320 -130 D CA 53.340 -130 D CB 41.780 -130 D C 173.540 -131 D N 113.380 -131 D H 8.050 -131 D CA 54.610 -131 D CB 41.030 -131 D C 176.400 -132 S N 116.140 -132 S H 8.720 -132 S CA 60.240 -132 S CB 63.690 -132 S C 174.870 -133 L N 127.240 -133 L H 7.410 -133 L CA 53.540 -133 L CB 39.960 -134 E H 7.510 -135 P C 175.550 -136 F N 122.010 -136 F H 9.100 -136 F CA 62.560 -136 F CB 40.410 -136 F C 176.500 -137 F N 119.720 -137 F H 9.950 -137 F CA 62.550 -137 F CB 39.870 -137 F C 177.010 -138 D N 114.600 -138 D H 7.020 -138 D CA 57.470 -138 D C 178.640 -139 S N 116.440 -139 S H 7.750 -139 S CA 61.660 -139 S C 174.940 -140 L N 121.490 -140 L H 7.920 -140 L CA 58.230 -140 L CB 40.060 -140 L C 179.240 -141 V N 120.030 -141 V H 7.740 -141 V CA 65.400 -141 V CB 31.030 -141 V C 178.060 -142 K N 118.020 -142 K H 7.690 -142 K CA 59.380 -142 K CB 32.720 -142 K C 179.310 -143 Q N 113.310 -143 Q H 7.860 -143 Q CA 57.220 -143 Q CB 30.610 -144 T H 7.260 -147 P C 176.440 -148 N N 117.160 -148 N H 8.300 -148 N CA 52.240 -148 N CB 37.130 -148 N C 173.950 -149 L N 122.250 -149 L H 9.130 -149 L CA 56.530 -149 L CB 44.790 -149 L C 174.860 -150 F N 116.050 -150 F H 7.800 -150 F CA 54.270 -150 F CB 41.230 -150 F C 171.880 -151 S N 113.340 -151 S H 9.490 -151 S CA 56.260 -151 S CB 67.170 -151 S C 172.090 -152 L N 121.230 -152 L H 9.270 -152 L CA 53.790 -152 L CB 46.660 -153 Q H 9.470 -156 G C 173.980 -157 A N 123.650 -157 A H 8.480 -157 A CA 53.010 -157 A C 178.250 -158 G N 107.070 -158 G H 8.290 -158 G CA 45.540 -159 F H 7.790 -165 E C 176.420 -166 V N 119.190 -166 V H 7.920 -166 V CA 62.550 -166 V CB 32.490 -166 V C 176.220 -167 L N 124.580 -167 L H 8.120 -167 L CA 55.650 -167 L CB 41.960 -167 L C 176.870 -168 A N 123.110 -168 A H 8.210 -168 A CA 52.350 -168 A CB 19.480 -168 A C 176.780 -169 S N 114.470 -169 S H 8.020 -169 S CA 58.660 -169 S CB 64.820 -170 V N 116.870 -170 V H 7.890 -171 G N 107.000 -171 G C 171.360 -172 G N 107.200 -172 G H 7.480 -172 G CA 46.060 -172 G C 172.900 -173 S N 114.330 -173 S H 9.380 -173 S CA 58.580 -173 S CB 67.120 -173 S C 171.710 -174 M N 127.880 -174 M H 10.530 -174 M CA 54.640 -174 M CB 34.780 -174 M C 173.930 -175 I N 125.920 -175 I H 8.720 -175 I CA 58.510 -175 I CB 34.680 -175 I C 176.530 -176 I N 129.570 -176 I H 7.940 -176 I CA 62.250 -176 I C 174.820 -177 G N 114.360 -177 G H 8.770 -177 G CA 46.260 -177 G C 173.330 -178 G N 102.070 -178 G H 6.360 -178 G CA 45.770 -178 G C 169.260 -179 I N 119.140 -179 I H 7.820 -179 I CA 60.160 -179 I CB 41.800 -179 I C 173.640 -180 D N 125.060 -180 D H 7.740 -180 D CA 52.840 -180 D CB 42.300 -181 H H 8.050 -182 S C 176.430 -183 L N 118.890 -183 L H 7.070 -183 L CA 55.450 -183 L CB 39.140 -183 L C 175.740 -184 Y N 115.390 -184 Y H 6.960 -184 Y CA 55.020 -184 Y CB 42.020 -184 Y C 172.920 -185 T N 110.720 -185 T H 8.540 -185 T CA 59.660 -185 T C 174.850 -186 G N 110.110 -186 G H 8.590 -186 G CA 46.140 -186 G C 173.610 -187 S N 116.530 -187 S H 8.320 -187 S CA 58.420 -187 S CB 65.040 -187 S C 173.740 -188 L N 123.220 -188 L H 8.030 -188 L CA 54.890 -188 L CB 43.680 -188 L C 176.410 -189 W N 124.870 -189 W H 8.070 -189 W CA 56.560 -189 W CB 30.270 -189 W C 174.290 -190 Y N 117.130 -190 Y H 8.160 -190 Y CA 57.110 -190 Y CB 41.780 -191 T H 9.610 -192 P C 177.440 -193 I N 123.640 -193 I H 8.150 -193 I CA 61.610 -193 I CB 38.300 -193 I C 176.890 -194 R N 131.090 -194 R H 8.850 -194 R CA 59.010 -194 R CB 31.240 -194 R C 175.840 -195 R N 115.420 -195 R H 7.070 -195 R CA 55.580 -195 R CB 33.020 -195 R C 174.000 -196 E N 125.200 -196 E H 8.480 -196 E CA 55.510 -196 E C 174.310 -197 W N 123.000 -197 W H 8.710 -197 W CA 58.290 -197 W C 175.780 -198 Y N 124.180 -198 Y H 6.710 -198 Y CA 59.320 -198 Y CB 41.420 -198 Y C 176.180 -199 Y N 119.120 -199 Y H 9.560 -199 Y CA 59.500 -199 Y CB 35.460 -199 Y C 174.590 -200 E N 124.910 -200 E H 7.040 -200 E CA 55.410 -200 E CB 31.030 -200 E C 175.160 -201 V N 119.710 -201 V H 8.460 -201 V CA 58.790 -201 V CB 35.460 -201 V C 174.010 -202 I N 119.730 -202 I H 9.070 -202 I CA 60.370 -202 I CB 39.250 -202 I C 174.600 -203 I N 127.940 -203 I H 9.110 -203 I CA 60.400 -203 I CB 38.920 -203 I C 177.720 -204 V N 116.330 -204 V H 8.730 -204 V CA 60.240 -204 V CB 32.460 -204 V C 174.980 -205 R N 119.740 -205 R H 7.170 -205 R CA 56.460 -205 R CB 32.220 -205 R C 172.930 -206 V N 123.620 -206 V H 7.300 -206 V CA 61.690 -206 V CB 34.690 -206 V C 173.990 -207 E N 117.780 -207 E H 8.660 -207 E CA 53.610 -207 E CB 34.840 -207 E C 175.420 -208 I N 120.370 -208 I H 8.200 -208 I CA 59.710 -208 I CB 38.550 -208 I C 177.350 -209 N N 130.070 -209 N H 9.350 -209 N CA 53.730 -209 N C 175.420 -210 G N 102.740 -210 G H 8.580 -210 G CA 45.710 -211 Q H 7.550 -212 D C 177.120 -213 L N 128.390 -213 L H 8.450 -213 L CA 57.180 -213 L CB 41.760 -213 L C 178.190 -214 K N 113.480 -214 K H 9.130 -214 K CA 57.290 -214 K CB 29.200 -214 K C 175.610 -215 M N 115.820 -215 M H 6.780 -215 M CA 54.560 -215 M CB 33.340 -215 M C 175.190 -216 D N 122.030 -216 D H 8.240 -216 D CA 54.660 -216 D CB 41.790 -216 D C 178.660 -217 C N 123.380 -217 C H 8.710 -217 C CA 59.400 -217 C CB 42.290 -217 C C 176.470 -218 K N 122.550 -218 K H 8.330 -218 K CA 59.230 -218 K CB 32.580 -218 K C 180.860 -219 E N 114.160 -219 E H 7.990 -219 E CA 57.590 -219 E CB 27.720 -219 E C 179.890 -220 Y N 113.490 -220 Y H 6.640 -220 Y CA 57.560 -220 Y CB 36.950 -220 Y C 174.320 -221 N N 111.510 -221 N H 6.920 -221 N CA 50.710 -221 N CB 41.340 -221 N C 173.300 -222 Y N 119.160 -222 Y H 6.450 -222 Y CB 38.130 -222 Y C 175.890 -223 D N 123.270 -223 D H 7.230 -223 D CA 56.990 -223 D CB 40.170 -223 D C 173.870 -224 K N 115.250 -224 K H 7.050 -224 K CA 55.590 -224 K CB 34.210 -224 K C 174.540 -225 S N 117.770 -225 S H 8.460 -225 S CA 58.740 -225 S CB 64.100 -225 S C 174.540 -226 I N 113.590 -226 I H 8.010 -226 I C 174.540 -227 V N 110.060 -228 D H 8.290 -229 S C 175.210 -230 G N 113.830 -230 G H 9.130 -230 G CA 45.530 -231 T H 7.110 -232 T C 173.640 -233 N N 118.640 -233 N H 7.390 -233 N CA 53.790 -233 N CB 37.880 -233 N C 176.320 -234 L N 116.320 -234 L H 7.320 -234 L CA 54.120 -234 L CB 42.330 -234 L C 174.700 -235 R N 125.560 -235 R H 8.810 -235 R CA 53.390 -235 R CB 30.760 -236 L H 8.720 -237 P C 177.420 -238 K N 124.740 -238 K H 8.460 -238 K CA 62.450 -238 K CB 33.540 -238 K C 177.050 -239 K N 116.900 -239 K H 9.370 -239 K CA 60.320 -239 K CB 33.090 -239 K C 179.860 -240 V N 118.890 -240 V H 7.290 -240 V CA 64.650 -240 V CB 31.020 -240 V C 177.050 -241 F N 120.590 -241 F H 9.150 -241 F CA 62.510 -241 F CB 38.420 -241 F C 176.310 -242 E N 116.000 -242 E H 8.350 -242 E CA 59.590 -242 E CB 29.190 -242 E C 179.320 -243 A N 121.100 -243 A H 7.080 -243 A CA 55.120 -243 A CB 19.220 -243 A C 180.160 -244 A N 121.730 -244 A H 8.990 -244 A CA 55.190 -244 A CB 16.490 -244 A C 179.280 -245 V N 117.720 -245 V H 8.510 -245 V CA 67.030 -245 V CB 30.590 -245 V C 177.310 -246 K N 119.190 -246 K H 7.240 -246 K CA 60.440 -246 K CB 31.950 -247 S H 7.350 -248 I C 178.940 -249 K N 122.030 -249 K H 8.500 -249 K CA 59.650 -249 K CB 32.600 -249 K C 178.950 -250 A N 119.580 -250 A H 7.370 -250 A CA 55.010 -250 A CB 17.890 -250 A C 180.530 -251 A N 119.460 -251 A H 7.720 -251 A CA 54.300 -251 A CB 18.220 -251 A C 178.030 -252 S N 110.550 -252 S H 7.570 -252 S CA 58.050 -252 S CB 64.750 -252 S C 175.480 -253 S N 114.250 -253 S H 7.100 -253 S CA 61.180 -253 S CB 63.740 -253 S C 175.210 -254 T N 114.000 -254 T H 7.630 -254 T CA 63.880 -254 T CB 68.730 -255 E H 8.130 -260 G C 177.400 -261 F N 123.680 -261 F H 8.210 -261 F CA 60.210 -261 F CB 38.540 -261 F C 178.330 -262 W N 119.150 -262 W H 6.790 -262 W CA 56.990 -262 W CB 28.490 -262 W C 176.070 -263 L N 114.450 -263 L H 7.060 -263 L CA 54.490 -263 L C 177.720 -264 G N 107.550 -264 G H 7.910 -264 G CA 46.690 -264 G C 175.030 -265 E N 115.780 -265 E H 7.720 -265 E CA 56.770 -265 E CB 31.470 -265 E C 175.910 -266 Q N 115.760 -266 Q H 6.880 -266 Q CA 54.090 -266 Q CB 32.610 -266 Q C 174.270 -267 L N 122.620 -267 L H 8.440 -267 L CA 54.140 -267 L CB 43.260 -267 L C 177.060 -268 V N 117.890 -268 V H 8.280 -268 V CA 60.820 -268 V CB 33.820 -268 V C 173.570 -269 C N 121.700 -269 C H 7.700 -269 C CA 55.090 -269 C C 173.170 -270 W N 122.260 -270 W H 9.070 -270 W CA 59.110 -270 W CB 32.680 -270 W C 174.840 -271 Q N 120.800 -271 Q H 8.460 -271 Q CA 57.250 -271 Q CB 28.340 -271 Q C 177.440 -272 A N 128.460 -272 A H 8.930 -272 A CA 54.360 -272 A C 178.750 -273 G N 110.520 -273 G H 8.800 -273 G CA 46.190 -273 G C 176.670 -274 T N 109.550 -274 T H 8.250 -274 T CA 61.930 -274 T CB 70.150 -275 T H 7.480 -276 P C 175.160 -277 W N 122.090 -277 W H 7.350 -277 W CA 60.380 -277 W C 177.720 -278 N N 108.690 -278 N H 8.140 -278 N CA 55.600 -278 N CB 37.740 -278 N C 176.750 -279 I N 114.830 -279 I H 7.530 -279 I CA 62.510 -279 I CB 37.370 -280 F H 7.540 -281 P C 178.330 -282 V N 112.150 -282 V H 8.130 -282 V CA 61.120 -282 V CB 31.410 -282 V C 176.140 -283 I N 121.090 -283 I H 8.260 -283 I CA 60.740 -283 I CB 40.250 -283 I C 174.830 -284 S N 121.000 -284 S H 9.160 -284 S CA 57.040 -284 S CB 64.770 -284 S C 172.640 -285 L N 123.560 -285 L H 8.780 -285 L CA 53.750 -285 L CB 42.350 -285 L C 174.650 -286 Y N 121.870 -286 Y H 8.690 -286 Y CA 55.540 -286 Y CB 38.880 -286 Y C 175.210 -287 L N 124.810 -287 L H 8.330 -287 L CA 52.570 -287 L CB 42.750 -287 L C 175.240 -288 M N 117.660 -288 M H 7.280 -288 M CA 57.300 -288 M C 176.250 -289 G N 114.590 -289 G H 8.520 -289 G CA 44.570 -289 G C 174.360 -290 E N 115.650 -290 E H 8.390 -290 E CA 58.750 -290 E CB 31.560 -290 E C 177.020 -291 V N 119.940 -291 V H 7.940 -291 V CA 61.200 -291 V CB 32.950 -291 V C 175.820 -292 T N 121.810 -292 T H 8.080 -292 T CA 64.580 -292 T CB 69.160 -292 T C 174.530 -293 N N 118.060 -293 N H 8.700 -293 N CA 55.050 -293 N CB 36.660 -293 N C 174.270 -294 Q N 118.460 -294 Q H 7.920 -294 Q CA 55.420 -294 Q CB 31.350 -294 Q C 174.290 -295 S N 116.610 -295 S H 9.040 -295 S CA 57.000 -295 S CB 68.540 -295 S C 173.660 -296 F N 114.930 -296 F H 8.120 -296 F CA 56.070 -296 F CB 40.730 -296 F C 171.400 -297 R N 117.680 -297 R H 9.300 -297 R CA 53.080 -297 R CB 32.760 -297 R C 174.280 -298 I N 118.150 -298 I H 8.380 -298 I CA 58.710 -298 I CB 37.870 -298 I C 174.880 -299 T N 121.240 -299 T H 8.990 -299 T CA 61.700 -299 T CB 71.360 -299 T C 173.890 -300 I N 118.290 -300 I H 9.010 -300 I CA 59.630 -300 I CB 40.680 -301 L H 8.010 -303 Q C 177.590 -304 Q N 114.920 -304 Q H 7.700 -304 Q CA 59.530 -304 Q CB 29.590 -304 Q C 176.060 -305 Y N 110.950 -305 Y H 6.800 -305 Y CA 58.290 -305 Y CB 37.690 -305 Y C 172.620 -306 L N 125.420 -306 L H 8.120 -306 L CA 54.190 -306 L CB 40.420 -307 R H 8.980 -308 P C 177.120 -309 V N 120.950 -309 V H 7.860 -309 V CA 61.030 -309 V CB 34.190 -309 V C 175.260 -310 E N 124.680 -310 E H 8.450 -310 E CA 56.580 -310 E CB 29.850 -310 E C 175.860 -311 D N 121.940 -311 D H 8.340 -311 D CA 54.060 -311 D CB 41.800 -311 D C 176.360 -312 V N 119.200 -312 V H 7.960 -312 V CA 62.640 -312 V CB 32.170 -312 V C 176.620 -313 A N 124.470 -313 A H 8.220 -313 A CA 53.420 -313 A CB 19.450 -313 A C 178.290 -314 T N 110.410 -314 T H 7.760 -314 T CA 61.450 -314 T CB 69.360 -315 S H 8.010 -316 Q C 175.410 -317 D N 120.270 -317 D H 7.890 -317 D CA 54.240 -317 D CB 43.360 -317 D C 174.860 -318 D N 121.140 -318 D H 8.840 -318 D CA 54.300 -318 D CB 42.460 -318 D C 174.520 -319 C N 120.740 -319 C H 8.210 -319 C CA 55.000 -319 C CB 48.340 -319 C C 174.000 -320 Y N 117.660 -320 Y H 9.060 -320 Y CA 57.530 -320 Y CB 44.170 -320 Y C 174.560 -321 K N 118.310 -321 K H 8.950 -321 K CA 54.220 -321 K CB 36.350 -321 K C 175.260 -322 F N 126.040 -322 F H 8.880 -322 F CA 57.840 -322 F CB 39.570 -322 F C 175.840 -323 A N 132.270 -323 A H 8.710 -323 A CA 52.070 -323 A CB 19.580 -323 A C 174.140 -324 I N 115.760 -324 I H 5.500 -324 I CA 59.300 -324 I CB 37.880 -324 I C 175.200 -325 S N 118.840 -325 S H 8.770 -325 S CA 57.300 -325 S CB 65.910 -325 S C 172.350 -326 Q N 119.490 -326 Q H 7.760 -326 Q CA 55.680 -326 Q CB 30.250 -327 S H 8.150 -328 S C 175.180 -329 T N 114.620 -329 T H 8.460 -329 T CA 60.300 -329 T C 174.600 -330 G N 110.630 -330 G H 8.080 -330 G CA 43.750 -330 G C 174.600 -331 T N 118.810 -331 T H 8.600 -331 T CA 63.530 -331 T CB 67.520 -331 T C 176.570 -332 V N 128.600 -332 V H 9.440 -332 V CA 61.870 -332 V CB 33.650 -332 V C 175.630 -333 M N 126.630 -333 M H 9.110 -333 M CA 55.520 -333 M C 174.420 -334 G N 109.900 -334 G H 6.580 -334 G CA 44.000 -335 A H 9.390 -339 E C 177.960 -340 G N 104.440 -340 G H 7.790 -340 G CA 44.560 -340 G C 172.670 -341 F N 113.210 -341 F H 7.460 -341 F CA 58.010 -341 F CB 43.190 -341 F C 174.820 -342 Y N 125.090 -342 Y H 9.450 -342 Y CA 55.540 -342 Y CB 42.960 -342 Y C 173.920 -343 V N 125.730 -343 V H 7.830 -343 V CA 60.020 -343 V CB 32.770 -343 V C 174.770 -344 V N 126.800 -344 V H 8.790 -344 V CA 60.830 -344 V CB 33.650 -344 V C 173.950 -345 F N 128.640 -345 F H 8.930 -345 F CA 56.610 -345 F CB 36.250 -345 F C 173.710 -346 D N 124.350 -346 D H 7.970 -346 D CA 51.980 -346 D CB 40.090 -346 D C 176.220 -347 R N 124.020 -347 R H 7.270 -347 R CA 58.950 -347 R CB 29.640 -347 R C 180.400 -348 A N 123.110 -348 A H 8.200 -348 A CA 55.080 -348 A CB 19.480 -348 A C 179.080 -349 R N 114.560 -349 R H 7.190 -349 R CA 54.990 -349 R C 174.630 -350 K N 120.370 -350 K H 7.720 -350 K CA 62.870 -350 K C 175.430 -351 R N 116.640 -351 R H 8.530 -351 R CA 55.540 -351 R CB 32.390 -351 R C 172.660 -352 I N 120.200 -352 I H 9.350 -352 I CA 58.400 -352 I C 175.560 -353 G N 115.360 -353 G H 9.530 -353 G CA 44.210 -353 G C 171.170 -354 F N 118.870 -354 F H 8.850 -354 F CA 57.400 -354 F C 174.550 -355 A N 119.800 -355 A H 8.260 -355 A CA 51.270 -355 A CB 25.500 -355 A C 176.770 -356 V N 123.640 -356 V H 9.120 -356 V CA 65.830 -356 V CB 31.080 -357 S N 118.820 -357 S H 7.930 -358 A N 130.120 -364 E C 176.100 -365 F N 117.610 -365 F H 8.840 -365 F CA 58.710 -365 F CB 40.640 -365 F C 176.160 -366 R N 119.180 -366 R H 8.490 -366 R CA 55.930 -366 R CB 34.370 -366 R C 173.460 -367 T N 108.930 -367 T H 7.560 -367 T CA 60.170 -367 T C 173.970 -368 A N 127.200 -368 A H 9.440 -368 A CA 53.390 -368 A C 176.720 -369 A N 118.380 -369 A H 7.890 -369 A CA 52.390 -369 A CB 23.580 -369 A C 175.510 -370 V N 120.590 -370 V H 8.030 -370 V CA 62.600 -370 V CB 33.130 -370 V C 175.830 -371 E N 123.090 -371 E H 8.650 -371 E CA 54.880 -372 G H 7.730 -375 V C 177.310 -376 T N 126.200 -376 T H 8.140 -376 T CA 61.870 -376 T CB 71.990 -376 T C 172.040 -377 L N 123.920 -377 L H 8.260 -377 L CA 54.520 -377 L CB 42.310 -377 L C 177.300 -378 D N 117.100 -378 D H 8.630 -378 D CA 55.500 -378 D CB 39.420 -378 D C 177.370 -379 M N 118.030 -379 M H 8.580 -379 M CA 59.370 -379 M CB 33.500 -379 M C 178.350 -380 E N 117.340 -380 E H 8.910 -380 E CA 59.240 -380 E CB 28.760 -380 E C 178.620 -381 D N 118.900 -381 D H 7.630 -381 D CA 55.450 -381 D CB 40.470 -381 D C 176.630 -382 C N 116.110 -382 C H 7.790 -382 C CA 56.610 -382 C C 175.550 -383 G N 104.800 -383 G H 7.630 -383 G CA 44.870 -383 G C 172.620 -384 Y N 125.400 -384 Y H 9.480 -384 Y CA 58.870 -384 Y CB 39.670 -384 Y C 175.860 -385 N N 126.510 -385 N H 7.620 -385 N CA 52.280 -385 N CB 40.830 -386 I H 8.120 -387 P C 176.830 -388 Q N 121.520 -388 Q H 8.410 -388 Q CA 55.800 -388 Q CB 29.230 -388 Q C 176.320 -389 T N 115.600 -389 T H 8.130 -389 T CA 61.670 -389 T CB 69.900 -389 T C 174.230 -390 D N 122.720 -390 D H 8.330 -390 D CA 54.290 -390 D CB 41.200 -390 D C 176.300 -391 E N 121.500 -391 E H 8.300 -391 E CA 56.710 -391 E CB 30.130 -392 S H 8.320 - -S2 -1 0.862844780345 E -11 0.671468363686 G -12 0.714172962582 Q -13 0.796282825251 G -14 0.857859785171 Y -15 0.91528984786 Y -16 0.921108498826 V -17 0.894890880005 E -18 0.876378763756 M -19 0.849321888718 T -20 0.822988545538 V -21 0.776215586095 G -22 0.75309957105 S -66 0.82208968414 G -94 0.71653917375 T -151 0.925144835427 S -156 0.139517231023 G -198 0.86139014936 Y -224 0.824593314063 K -225 0.74715603518 S -226 0.72994351845 I -232 0.806054644471 T -281 0.780399280189 P -282 0.749622192097 V -327 0.784286780769 S - -pH -7.50 diff --git a/train_model/shifts/A062_bmr15560.tab b/train_model/shifts/A062_bmr15560.tab deleted file mode 100644 index c3f92ca..0000000 --- a/train_model/shifts/A062_bmr15560.tab +++ /dev/null @@ -1,1628 +0,0 @@ -DATA SEQUENCE CLAEGTRIFDPVTGTTHRIEDVVGGRKPIHVVAAAKDGTLHARPVVSWFDQGTRDVIGLRIAGGAILWATPDHKVLTEYGWRAAGELRKGDRVAVRDVETGELRYSVIREVLPTRRARTFGLEVEELHTLVAEGVVVHN - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 C HA 4.590 -1 C HB2 3.150 -1 C HB3 2.560 -1 C C 171.570 -1 C CA 57.150 -1 C CB 29.480 -2 L H 9.080 -2 L HA 5.030 -2 L HB2 1.790 -2 L HB3 1.790 -2 L HD1 0.900 -2 L HD2 0.490 -2 L HG 1.620 -2 L C 176.580 -2 L CA 53.990 -2 L CB 44.320 -2 L CD1 25.480 -2 L CD2 22.070 -2 L CG 27.310 -2 L N 122.220 -3 A H 8.180 -3 A HA 4.700 -3 A HB 1.450 -3 A C 178.030 -3 A CA 53.200 -3 A CB 22.360 -3 A N 120.940 -4 E H 8.770 -4 E HA 4.070 -4 E HB2 2.260 -4 E HB3 2.100 -4 E HG2 2.250 -4 E HG3 2.120 -4 E C 175.030 -4 E CA 57.770 -4 E CB 30.970 -4 E CG 36.420 -4 E N 120.910 -5 G H 11.320 -5 G HA2 4.500 -5 G HA3 3.670 -5 G C 174.440 -5 G CA 44.660 -5 G N 119.710 -6 T H 7.940 -6 T HA 4.300 -6 T HB 4.130 -6 T HG2 1.410 -6 T C 174.280 -6 T CA 65.770 -6 T CB 68.870 -6 T CG2 23.510 -6 T N 116.770 -7 R H 9.570 -7 R HA 4.860 -7 R HB2 1.860 -7 R HB3 1.500 -7 R HD2 3.300 -7 R HD3 3.190 -7 R HG2 2.100 -7 R HG3 1.490 -7 R C 176.240 -7 R CA 56.350 -7 R CB 31.100 -7 R CD 43.130 -7 R CG 27.410 -7 R N 129.870 -8 I H 9.600 -8 I HA 4.520 -8 I HB 1.790 -8 I HD1 0.730 -8 I HG12 1.400 -8 I HG13 1.310 -8 I HG2 0.950 -8 I C 174.230 -8 I CA 59.790 -8 I CB 40.980 -8 I CD1 13.050 -8 I CG1 26.470 -8 I CG2 18.450 -8 I N 123.490 -9 F H 8.190 -9 F HA 4.830 -9 F HB2 3.120 -9 F HB3 2.780 -9 F HD1 6.950 -9 F HD2 6.950 -9 F HE1 7.080 -9 F HE2 7.080 -9 F HZ 7.280 -9 F C 172.760 -9 F CA 57.460 -9 F CB 40.960 -9 F CD1 131.460 -9 F CD2 131.460 -9 F CE1 130.770 -9 F CE2 130.770 -9 F N 128.890 -10 D H 8.290 -10 D HA 5.530 -10 D HB2 3.170 -10 D HB3 2.560 -10 D CA 49.660 -10 D CB 43.470 -10 D N 127.820 -11 P HA 3.960 -11 P HB2 2.030 -11 P HB3 1.840 -11 P HD2 3.700 -11 P HD3 3.530 -11 P HG2 1.820 -11 P HG3 1.720 -11 P C 178.150 -11 P CA 62.520 -11 P CB 31.350 -11 P CD 49.410 -11 P CG 26.450 -12 V H 8.960 -12 V HA 3.650 -12 V HB 2.270 -12 V HG1 0.660 -12 V HG2 0.240 -12 V C 177.780 -12 V CA 65.030 -12 V CB 30.820 -12 V CG1 20.160 -12 V CG2 21.690 -12 V N 123.790 -13 T H 7.130 -13 T HA 4.230 -13 T HB 4.310 -13 T HG2 1.260 -13 T C 176.600 -13 T CA 61.410 -13 T CB 69.940 -13 T CG2 22.020 -13 T N 106.790 -14 G H 8.390 -14 G HA2 4.060 -14 G HA3 3.620 -14 G C 174.370 -14 G CA 46.150 -14 G N 112.550 -15 T H 7.660 -15 T HA 4.290 -15 T HB 3.780 -15 T HG2 0.700 -15 T C 172.210 -15 T CA 62.020 -15 T CB 70.650 -15 T CG2 21.150 -15 T N 116.750 -16 T H 8.520 -16 T HA 4.920 -16 T HB 3.930 -16 T HG2 1.130 -16 T C 173.230 -16 T CA 62.750 -16 T CB 69.240 -16 T CG2 22.970 -16 T N 119.950 -17 H H 9.010 -17 H HA 4.590 -17 H HB2 2.970 -17 H HB3 2.570 -17 H HD2 6.810 -17 H HE1 7.620 -17 H C 175.400 -17 H CA 55.030 -17 H CB 35.760 -17 H CD2 118.860 -17 H N 126.540 -17 H ND1 239.400 -17 H NE2 175.720 -18 R H 9.380 -18 R HA 4.700 -18 R HB2 1.690 -18 R HB3 2.030 -18 R HD2 3.270 -18 R HD3 3.210 -18 R HG2 1.760 -18 R HG3 1.470 -18 R C 180.050 -18 R CA 55.180 -18 R CB 30.260 -18 R CD 43.770 -18 R CG 27.910 -18 R N 120.570 -19 I H 9.020 -19 I HA 3.700 -19 I HB 1.770 -19 I HD1 0.900 -19 I HG12 1.370 -19 I HG13 1.120 -19 I HG2 1.070 -19 I C 174.210 -19 I CA 66.660 -19 I CB 38.250 -19 I CD1 15.660 -19 I CG1 29.700 -19 I CG2 17.400 -19 I N 124.970 -20 E H 10.880 -20 E HA 2.790 -20 E HB2 1.510 -20 E HB3 1.510 -20 E HG2 2.390 -20 E HG3 2.160 -20 E C 178.560 -20 E CA 58.150 -20 E CB 28.300 -20 E CG 33.960 -20 E N 123.490 -21 D H 7.310 -21 D HA 4.520 -21 D HB2 3.000 -21 D HB3 2.700 -21 D C 178.870 -21 D CA 56.180 -21 D CB 40.420 -21 D N 124.120 -22 V H 7.440 -22 V HA 3.300 -22 V HB 2.360 -22 V HG1 1.190 -22 V HG2 0.920 -22 V C 177.420 -22 V CA 66.520 -22 V CB 31.850 -22 V CG1 21.650 -22 V CG2 23.770 -22 V N 121.510 -23 V H 8.350 -23 V HA 3.930 -23 V HB 1.860 -23 V HG1 1.390 -23 V HG2 1.140 -23 V C 178.960 -23 V CA 66.940 -23 V CB 32.090 -23 V CG1 24.100 -23 V CG2 20.550 -23 V N 116.380 -24 G H 8.330 -24 G HA2 3.990 -24 G HA3 3.760 -24 G C 174.930 -24 G CA 47.050 -24 G N 107.820 -25 G H 7.340 -25 G HA2 4.240 -25 G HA3 3.170 -25 G C 172.310 -25 G CA 44.240 -25 G N 103.410 -26 R H 7.290 -26 R HA 1.520 -26 R HB2 1.040 -26 R HB3 0.790 -26 R HD2 3.040 -26 R HD3 2.880 -26 R HE 2.950 -26 R HG2 1.080 -26 R HG3 -0.110 -26 R C 174.480 -26 R CA 55.640 -26 R CB 27.320 -26 R CD 43.340 -26 R CG 26.940 -26 R N 121.780 -26 R NE 83.650 -27 K H 8.040 -27 K HA 4.150 -27 K CA 55.260 -27 K CB 33.300 -27 K N 115.450 -28 P HA 5.130 -28 P HB2 2.450 -28 P HB3 2.030 -28 P HD2 4.090 -28 P HD3 3.670 -28 P HG2 2.160 -28 P HG3 2.040 -28 P C 176.300 -28 P CA 62.200 -28 P CB 28.120 -28 P CD 50.830 -28 P CG 26.880 -29 I H 7.560 -29 I HA 4.430 -29 I HB 2.390 -29 I HD1 0.590 -29 I HG12 1.030 -29 I HG13 0.670 -29 I HG2 0.360 -29 I C 175.100 -29 I CA 61.340 -29 I CB 38.960 -29 I CD1 15.040 -29 I CG1 25.380 -29 I CG2 17.430 -29 I N 116.280 -30 H H 8.280 -30 H HA 5.150 -30 H HB2 3.380 -30 H HB3 2.750 -30 H HD2 6.370 -30 H HE1 7.980 -30 H C 172.400 -30 H CA 56.330 -30 H CB 31.480 -30 H N 117.620 -30 H NE2 205.180 -31 V H 8.630 -31 V HA 5.210 -31 V HB 2.530 -31 V HG1 0.820 -31 V HG2 0.680 -31 V C 176.240 -31 V CA 58.030 -31 V CB 34.590 -31 V CG1 19.210 -31 V CG2 21.960 -31 V N 107.090 -32 V H 8.830 -32 V HA 4.240 -32 V HB 2.130 -32 V HG1 1.060 -32 V HG2 0.920 -32 V C 173.020 -32 V CA 62.920 -32 V CB 30.720 -32 V CG1 22.170 -32 V CG2 24.570 -32 V N 119.630 -33 A H 9.260 -33 A HA 4.510 -33 A HB 1.250 -33 A C 175.340 -33 A CA 50.150 -33 A CB 24.400 -33 A N 128.660 -34 A H 8.150 -34 A HA 5.210 -34 A HB 1.130 -34 A C 177.780 -34 A CA 50.320 -34 A CB 21.920 -34 A N 120.920 -35 A H 9.110 -35 A HA 4.630 -35 A HB 1.590 -35 A C 179.000 -35 A CA 50.520 -35 A CB 20.580 -35 A N 125.580 -36 K H 8.990 -36 K HA 4.210 -36 K HB2 1.940 -36 K HB3 1.940 -36 K HD2 1.760 -36 K HD3 1.760 -36 K HE2 3.050 -36 K HE3 3.050 -36 K HG2 1.590 -36 K HG3 1.590 -36 K C 176.720 -36 K CA 59.460 -36 K CB 32.220 -36 K CD 29.240 -36 K CE 42.010 -36 K CG 24.860 -36 K N 120.810 -37 D H 7.770 -37 D HA 4.530 -37 D HB2 3.100 -37 D HB3 2.590 -37 D C 176.920 -37 D CA 53.290 -37 D CB 40.060 -37 D N 115.530 -38 G H 8.150 -38 G HA2 4.180 -38 G HA3 3.390 -38 G C 173.290 -38 G CA 45.420 -38 G N 107.360 -39 T H 7.700 -39 T HA 4.280 -39 T HB 4.120 -39 T HG2 1.140 -39 T C 173.410 -39 T CA 61.520 -39 T CB 70.550 -39 T CG2 22.200 -39 T N 110.070 -40 L H 8.240 -40 L HA 5.330 -40 L HB2 1.690 -40 L HB3 1.100 -40 L HD1 0.660 -40 L HD2 0.530 -40 L HG 1.610 -40 L C 177.110 -40 L CA 53.760 -40 L CB 42.300 -40 L CD1 24.940 -40 L CD2 22.360 -40 L CG 26.100 -40 L N 120.510 -41 H H 9.260 -41 H HA 4.640 -41 H HB2 3.140 -41 H HB3 2.330 -41 H HD2 6.700 -41 H HE1 7.860 -41 H C 173.850 -41 H CA 55.250 -41 H CB 35.750 -41 H CD2 119.160 -41 H N 119.810 -41 H ND1 227.000 -41 H NE2 169.300 -42 A H 9.120 -42 A HA 5.520 -42 A HB 1.260 -42 A C 179.560 -42 A CA 51.420 -42 A CB 19.350 -42 A N 124.860 -43 R H 9.010 -43 R HA 5.170 -43 R HB2 1.940 -43 R HB3 1.580 -43 R HD2 3.750 -43 R HD3 3.310 -43 R HG2 1.530 -43 R HG3 1.530 -43 R CA 51.380 -43 R CB 35.920 -43 R CD 42.720 -43 R CG 28.040 -43 R N 124.050 -44 P HA 4.530 -44 P HB2 1.590 -44 P HB3 1.500 -44 P HD2 3.820 -44 P HD3 3.630 -44 P HG2 1.970 -44 P HG3 1.970 -44 P C 175.200 -44 P CA 62.270 -44 P CB 32.290 -44 P CD 50.530 -44 P CG 26.470 -45 V H 7.780 -45 V HA 4.200 -45 V HB 1.760 -45 V HG1 0.740 -45 V HG2 0.340 -45 V C 176.050 -45 V CA 62.290 -45 V CB 32.410 -45 V CG1 24.410 -45 V CG2 23.680 -45 V N 118.750 -46 V H 8.210 -46 V HA 4.110 -46 V HB 2.180 -46 V HG1 0.740 -46 V HG2 0.480 -46 V C 175.320 -46 V CA 60.140 -46 V CB 33.720 -46 V CG1 20.670 -46 V CG2 17.190 -46 V N 114.330 -47 S H 6.480 -47 S HA 3.960 -47 S HB2 3.260 -47 S HB3 3.200 -47 S C 170.670 -47 S CA 57.480 -47 S CB 65.720 -47 S N 113.040 -48 W H 7.640 -48 W HA 4.500 -48 W HB2 3.160 -48 W HB3 3.220 -48 W HD1 6.590 -48 W HE1 9.250 -48 W HE3 7.540 -48 W HH2 6.930 -48 W HZ2 6.620 -48 W HZ3 6.960 -48 W C 173.850 -48 W CA 58.630 -48 W CB 32.870 -48 W CD1 124.960 -48 W CE3 120.260 -48 W CH2 124.060 -48 W CZ2 114.260 -48 W CZ3 122.460 -48 W N 120.540 -48 W NE1 128.740 -49 F H 8.900 -49 F HA 5.170 -49 F HB2 3.060 -49 F HB3 2.550 -49 F HD1 6.960 -49 F HD2 6.960 -49 F HE1 7.120 -49 F HE2 7.120 -49 F HZ 7.270 -49 F C 174.320 -49 F CA 56.140 -49 F CB 41.610 -49 F CD1 131.760 -49 F CD2 131.760 -49 F CE1 130.760 -49 F CE2 130.760 -49 F N 120.050 -50 D H 9.090 -50 D HA 4.830 -50 D HB2 3.090 -50 D HB3 2.560 -50 D C 176.750 -50 D CA 53.970 -50 D CB 41.160 -50 D N 127.130 -51 Q H 8.030 -51 Q HA 4.790 -51 Q HB2 1.540 -51 Q HB3 2.190 -51 Q HE21 7.040 -51 Q HE22 6.410 -51 Q HG2 2.220 -51 Q HG3 2.030 -51 Q C 176.560 -51 Q CA 55.300 -51 Q CB 28.760 -51 Q CG 32.790 -51 Q N 123.190 -51 Q NE2 110.390 -52 G H 8.040 -52 G HA2 4.150 -52 G HA3 3.840 -52 G C 173.870 -52 G CA 44.680 -52 G N 108.180 -53 T H 8.620 -53 T HA 4.730 -53 T HB 3.870 -53 T HG2 0.970 -53 T C 174.560 -53 T CA 63.200 -53 T CB 68.440 -53 T CG2 22.380 -53 T N 118.750 -54 R H 8.880 -54 R HA 4.650 -54 R HB2 1.340 -54 R HB3 2.030 -54 R HD2 3.020 -54 R HD3 3.260 -54 R HG2 1.530 -54 R HG3 1.290 -54 R C 174.000 -54 R CA 54.490 -54 R CB 36.100 -54 R CD 43.350 -54 R CG 28.990 -54 R N 125.720 -55 D H 8.020 -55 D HA 4.970 -55 D HB2 2.500 -55 D HB3 2.380 -55 D C 176.480 -55 D CA 54.730 -55 D CB 41.150 -55 D N 119.390 -56 V H 9.490 -56 V HA 4.830 -56 V HB 2.170 -56 V HG1 0.790 -56 V HG2 0.720 -56 V C 173.820 -56 V CA 59.310 -56 V CB 35.230 -56 V CG1 22.790 -56 V CG2 22.880 -56 V N 114.230 -57 I H 8.950 -57 I HA 4.720 -57 I HB 1.920 -57 I HD1 0.760 -57 I HG12 1.410 -57 I HG13 1.010 -57 I HG2 1.040 -57 I C 174.170 -57 I CA 59.440 -57 I CB 41.700 -57 I CD1 14.620 -57 I CG1 25.980 -57 I CG2 19.760 -57 I N 114.720 -58 G H 6.750 -58 G HA2 4.400 -58 G HA3 1.260 -58 G C 171.800 -58 G CA 43.420 -58 G N 107.170 -59 L H 8.850 -59 L HA 4.680 -59 L HB2 1.910 -59 L HB3 0.990 -59 L HD1 0.870 -59 L HD2 0.870 -59 L HG 1.600 -59 L C 173.760 -59 L CA 52.730 -59 L CB 43.070 -59 L CD1 23.650 -59 L CD2 25.810 -59 L CG 26.860 -59 L N 123.870 -60 R H 8.650 -60 R HA 4.800 -60 R HB2 1.920 -60 R HB3 1.280 -60 R HD2 3.080 -60 R HD3 3.170 -60 R HG2 1.290 -60 R HG3 1.460 -60 R C 175.080 -60 R CA 55.410 -60 R CB 31.870 -60 R CD 44.150 -60 R CG 27.340 -60 R N 123.960 -61 I H 8.930 -61 I HA 4.480 -61 I HB 1.940 -61 I HD1 0.610 -61 I HG12 1.390 -61 I HG13 1.210 -61 I HG2 0.860 -61 I C 176.370 -61 I CA 59.270 -61 I CB 38.440 -61 I CD1 12.450 -61 I CG1 26.500 -61 I CG2 17.850 -61 I N 127.940 -62 A H 8.530 -62 A HA 4.110 -62 A HB 1.460 -62 A CA 54.490 -62 A CB 18.410 -62 A N 127.700 -63 G HA2 4.300 -63 G HA3 3.740 -63 G C 175.250 -63 G CA 45.400 -64 G H 8.210 -64 G HA2 4.230 -64 G HA3 3.800 -64 G C 173.630 -64 G CA 45.290 -64 G N 107.640 -65 A H 8.000 -65 A HA 4.390 -65 A HB 1.410 -65 A C 175.480 -65 A CA 52.400 -65 A CB 19.950 -65 A N 125.450 -66 I H 8.000 -66 I HA 4.700 -66 I HB 1.490 -66 I HD1 0.860 -66 I HG12 1.610 -66 I HG13 0.380 -66 I HG2 -0.240 -66 I C 174.580 -66 I CA 60.410 -66 I CB 40.870 -66 I CD1 14.090 -66 I CG1 27.740 -66 I CG2 16.530 -66 I N 117.800 -67 L H 8.240 -67 L HA 4.720 -67 L HB2 1.730 -67 L HB3 1.210 -67 L HD1 0.940 -67 L HD2 0.790 -67 L HG 1.330 -67 L C 174.410 -67 L CA 53.010 -67 L CB 44.590 -67 L CD1 22.990 -67 L CD2 25.950 -67 L CG 26.960 -67 L N 127.450 -68 W H 9.990 -68 W HA 5.680 -68 W HB2 3.270 -68 W HB3 2.530 -68 W HD1 7.210 -68 W HE1 10.380 -68 W HE3 7.080 -68 W HH2 7.320 -68 W HZ2 7.450 -68 W HZ3 7.220 -68 W C 174.380 -68 W CA 55.290 -68 W CB 30.440 -68 W CD1 128.560 -68 W CE3 120.650 -68 W CH2 125.760 -68 W CZ2 114.960 -68 W CZ3 122.430 -68 W N 129.050 -68 W NE1 131.500 -69 A H 8.830 -69 A HA 5.240 -69 A HB 1.190 -69 A C 176.180 -69 A CA 49.550 -69 A CB 22.550 -69 A N 124.020 -70 T H 8.740 -70 T HA 5.150 -70 T HB 4.820 -70 T HG2 1.460 -70 T CA 60.910 -70 T CB 68.080 -70 T CG2 24.650 -70 T N 111.190 -71 P HA 4.160 -71 P HB2 2.370 -71 P HB3 2.120 -71 P HD2 4.010 -71 P HD3 3.870 -71 P HG2 2.250 -71 P HG3 2.060 -71 P C 176.180 -71 P CA 64.760 -71 P CB 31.790 -71 P CD 50.610 -71 P CG 27.970 -72 D H 8.730 -72 D HA 4.500 -72 D HB2 2.800 -72 D HB3 2.640 -72 D C 175.770 -72 D CA 53.370 -72 D CB 40.550 -72 D N 112.040 -73 H H 8.340 -73 H HA 3.780 -73 H HB2 3.330 -73 H HB3 3.100 -73 H HD2 7.160 -73 H HE1 8.040 -73 H HE2 12.400 -73 H C 175.910 -73 H CA 58.760 -73 H CB 32.880 -73 H CD2 117.060 -73 H CE1 138.800 -73 H N 124.880 -73 H ND1 242.100 -73 H NE2 166.300 -74 K H 8.410 -74 K HA 4.640 -74 K HB2 1.560 -74 K HB3 1.420 -74 K HD2 1.330 -74 K HD3 1.210 -74 K HE2 2.740 -74 K HE3 2.740 -74 K HG2 1.380 -74 K HG3 1.210 -74 K C 175.130 -74 K CA 57.480 -74 K CB 33.380 -74 K CD 28.550 -74 K CE 41.710 -74 K CG 25.660 -74 K N 127.250 -75 V H 9.460 -75 V HA 4.730 -75 V HB 1.970 -75 V HG1 0.960 -75 V HG2 1.000 -75 V C 174.140 -75 V CA 61.260 -75 V CB 35.770 -75 V CG1 22.110 -75 V CG2 21.240 -75 V N 125.380 -76 L H 8.310 -76 L HA 3.500 -76 L HB2 1.430 -76 L HB3 -0.260 -76 L HD1 0.420 -76 L HD2 -0.270 -76 L HG 1.050 -76 L C 174.500 -76 L CA 55.670 -76 L CB 39.440 -76 L CD1 24.560 -76 L CD2 19.490 -76 L CG 25.890 -76 L N 129.530 -77 T H 7.400 -77 T HA 5.290 -77 T HB 4.710 -77 T HG2 1.300 -77 T C 175.900 -77 T CA 59.870 -77 T CB 73.450 -77 T CG2 24.780 -77 T N 115.900 -78 E H 8.240 -78 E HA 3.560 -78 E HB2 1.320 -78 E HB3 1.000 -78 E HG2 1.450 -78 E HG3 0.890 -78 E C 174.740 -78 E CA 57.850 -78 E CB 28.820 -78 E CG 34.740 -78 E N 119.720 -79 Y H 7.750 -79 Y HA 4.770 -79 Y HB2 3.400 -79 Y HB3 2.340 -79 Y HD1 7.020 -79 Y HD2 7.020 -79 Y HE1 6.710 -79 Y HE2 6.710 -79 Y C 175.100 -79 Y CA 56.170 -79 Y CB 38.340 -79 Y CD1 132.760 -79 Y CD2 132.760 -79 Y CE1 118.060 -79 Y CE2 118.060 -79 Y N 116.970 -80 G H 7.360 -80 G HA2 4.650 -80 G HA3 3.550 -80 G C 175.740 -80 G CA 43.240 -80 G N 106.610 -81 W H 9.070 -81 W HA 4.890 -81 W HB2 3.190 -81 W HB3 2.920 -81 W HD1 7.430 -81 W HE1 10.460 -81 W HE3 7.210 -81 W HH2 6.880 -81 W HZ2 7.540 -81 W HZ3 7.090 -81 W C 177.160 -81 W CA 58.250 -81 W CB 29.680 -81 W CD1 127.860 -81 W CE3 119.410 -81 W CH2 123.610 -81 W CZ2 115.210 -81 W CZ3 122.910 -81 W N 125.400 -81 W NE1 130.370 -82 R H 9.450 -82 R HA 4.780 -82 R HB2 1.810 -82 R HB3 1.580 -82 R HD2 3.220 -82 R HD3 3.130 -82 R HG2 1.590 -82 R HG3 1.590 -82 R C 174.300 -82 R CA 54.280 -82 R CB 35.100 -82 R CD 43.180 -82 R CG 26.670 -82 R N 124.330 -83 A H 8.810 -83 A HA 4.310 -83 A HB 1.470 -83 A C 178.900 -83 A CA 52.350 -83 A CB 18.430 -83 A N 125.620 -84 A H 9.350 -84 A HA 3.930 -84 A HB 1.490 -84 A C 179.760 -84 A CA 55.590 -84 A CB 17.750 -84 A N 125.500 -85 G H 9.730 -85 G HA2 3.950 -85 G HA3 3.950 -85 G C 174.200 -85 G CA 45.970 -85 G N 101.930 -86 E H 8.160 -86 E HA 4.420 -86 E HB2 2.170 -86 E HB3 2.170 -86 E HG2 2.450 -86 E HG3 2.330 -86 E C 176.720 -86 E CA 55.850 -86 E CB 30.560 -86 E CG 36.700 -86 E N 117.300 -87 L H 7.210 -87 L HA 4.410 -87 L HB2 1.910 -87 L HB3 1.260 -87 L HD1 0.790 -87 L HD2 0.800 -87 L HG 1.940 -87 L C 176.200 -87 L CA 54.820 -87 L CB 41.980 -87 L CD1 25.840 -87 L CD2 23.030 -87 L CG 26.450 -87 L N 119.450 -88 R H 9.130 -88 R HA 4.620 -88 R HB2 1.810 -88 R HB3 1.610 -88 R HD2 3.260 -88 R HD3 3.160 -88 R HG2 1.600 -88 R HG3 1.600 -88 R C 175.070 -88 R CA 53.140 -88 R CB 34.110 -88 R CD 43.460 -88 R CG 26.330 -88 R N 120.570 -89 K H 8.430 -89 K HA 3.670 -89 K HB2 1.660 -89 K HB3 1.660 -89 K HD2 1.770 -89 K HD3 1.770 -89 K HE2 3.050 -89 K HE3 3.050 -89 K HG2 1.440 -89 K HG3 1.240 -89 K C 177.290 -89 K CA 58.320 -89 K CB 32.280 -89 K CD 24.220 -89 K CE 41.750 -89 K CG 29.680 -89 K N 119.530 -90 G H 8.910 -90 G HA2 4.560 -90 G HA3 3.430 -90 G C 174.590 -90 G CA 45.040 -90 G N 114.800 -91 D H 8.200 -91 D HA 4.710 -91 D HB2 3.020 -91 D HB3 2.550 -91 D C 175.340 -91 D CA 55.700 -91 D CB 41.980 -91 D N 121.390 -92 R H 8.780 -92 R HA 5.240 -92 R HB2 1.680 -92 R HB3 1.340 -92 R HD2 3.130 -92 R HD3 2.970 -92 R HG2 1.740 -92 R HG3 1.290 -92 R C 176.800 -92 R CA 55.530 -92 R CB 32.190 -92 R CD 43.540 -92 R CG 28.140 -92 R N 117.530 -93 V H 8.860 -93 V HA 4.820 -93 V HB 2.150 -93 V HG1 0.790 -93 V HG2 0.720 -93 V C 173.690 -93 V CA 58.730 -93 V CB 34.060 -93 V CG1 23.330 -93 V CG2 23.240 -93 V N 114.790 -94 A H 8.590 -94 A HA 4.260 -94 A HB 0.930 -94 A C 175.420 -94 A CA 51.390 -94 A CB 19.190 -94 A N 125.960 -95 V H 8.880 -95 V HA 5.310 -95 V HB 2.050 -95 V HG1 0.780 -95 V HG2 0.470 -95 V C 174.690 -95 V CA 57.500 -95 V CB 35.560 -95 V CG1 21.720 -95 V CG2 18.300 -95 V N 114.890 -96 R H 8.080 -96 R HA 4.230 -96 R HB2 1.550 -96 R HB3 1.070 -96 R HD2 3.110 -96 R HD3 2.900 -96 R HG2 0.980 -96 R HG3 0.980 -96 R C 175.570 -96 R CA 54.200 -96 R CB 32.100 -96 R CD 43.390 -96 R CG 27.900 -96 R N 119.090 -97 D H 8.900 -97 D HA 4.420 -97 D HB2 2.840 -97 D HB3 2.250 -97 D C 176.950 -97 D CA 54.440 -97 D CB 43.170 -97 D N 130.890 -98 V H 8.430 -98 V HA 3.490 -98 V HB 1.970 -98 V HG1 0.870 -98 V HG2 0.830 -98 V C 177.120 -98 V CA 65.160 -98 V CB 31.610 -98 V CG1 21.050 -98 V CG2 21.050 -98 V N 125.830 -99 E H 8.190 -99 E HA 4.120 -99 E HB2 2.100 -99 E HB3 2.050 -99 E HG2 2.120 -99 E HG3 2.120 -99 E C 178.280 -99 E CA 58.660 -99 E CB 29.910 -99 E CG 36.420 -99 E N 118.590 -100 T H 8.030 -100 T HA 4.320 -100 T HB 4.190 -100 T HG2 1.180 -100 T C 176.700 -100 T CA 62.120 -100 T CB 71.320 -100 T CG2 21.060 -100 T N 106.010 -101 G H 8.190 -101 G HA2 4.050 -101 G HA3 3.470 -101 G C 173.250 -101 G CA 45.410 -101 G N 110.910 -102 E H 7.530 -102 E HA 4.300 -102 E HB2 1.750 -102 E HB3 1.940 -102 E HG2 2.120 -102 E HG3 1.990 -102 E C 174.640 -102 E CA 55.280 -102 E CB 32.430 -102 E CG 36.120 -102 E N 118.150 -404 L H 8.380 -404 L HA 4.710 -404 L HB2 1.470 -404 L HB3 1.340 -404 L HD1 0.640 -404 L HD2 0.460 -404 L HG 1.550 -404 L C 177.070 -404 L CA 56.260 -404 L CB 42.850 -404 L CD1 25.210 -404 L CD2 27.160 -404 L CG 27.490 -404 L N 121.470 -405 R H 9.080 -405 R HA 4.390 -405 R HB2 1.840 -405 R HB3 1.520 -405 R HD2 3.290 -405 R HD3 3.100 -405 R HG2 1.380 -405 R HG3 1.380 -405 R C 172.720 -405 R CA 53.910 -405 R CB 33.300 -405 R CD 42.980 -405 R CG 27.060 -405 R N 126.820 -406 Y H 8.330 -406 Y HA 5.490 -406 Y HB2 2.640 -406 Y HB3 2.510 -406 Y HD1 6.680 -406 Y HD2 6.680 -406 Y HE1 6.300 -406 Y HE2 6.300 -406 Y C 176.490 -406 Y CA 57.330 -406 Y CB 40.680 -406 Y CD1 132.160 -406 Y CD2 132.160 -406 Y CE1 117.260 -406 Y CE2 117.260 -406 Y N 115.900 -407 S H 9.280 -407 S HA 4.880 -407 S HB2 3.680 -407 S HB3 3.490 -407 S C 173.070 -407 S CA 56.620 -407 S CB 66.830 -407 S N 117.950 -408 V H 8.310 -408 V HA 4.400 -408 V HB 1.870 -408 V HG1 0.950 -408 V HG2 0.880 -408 V C 175.150 -408 V CA 61.850 -408 V CB 33.770 -408 V CG1 22.360 -408 V CG2 20.620 -408 V N 121.950 -409 I H 8.720 -409 I HA 4.090 -409 I HB 2.000 -409 I HD1 0.800 -409 I HG12 1.740 -409 I HG13 0.840 -409 I HG2 0.650 -409 I C 176.860 -409 I CA 61.770 -409 I CB 37.830 -409 I CD1 15.210 -409 I CG1 27.760 -409 I CG2 18.050 -409 I N 123.190 -410 R H 9.450 -410 R HA 4.230 -410 R HB2 1.420 -410 R HB3 1.810 -410 R HD2 3.150 -410 R HD3 3.150 -410 R HG2 1.690 -410 R HG3 1.580 -410 R C 175.590 -410 R CA 56.160 -410 R CB 31.450 -410 R CD 42.780 -410 R CG 26.250 -410 R N 129.980 -411 E H 7.610 -411 E HA 4.280 -411 E HB2 1.990 -411 E HB3 1.760 -411 E HG2 2.260 -411 E HG3 2.030 -411 E C 172.260 -411 E CA 56.010 -411 E CB 33.700 -411 E CG 35.700 -411 E N 116.450 -412 V H 8.740 -412 V HA 4.710 -412 V HB 1.910 -412 V HG1 0.900 -412 V HG2 0.720 -412 V C 176.040 -412 V CA 61.390 -412 V CB 32.430 -412 V CG1 21.720 -412 V CG2 20.820 -412 V N 125.410 -413 L H 9.850 -413 L HA 4.700 -413 L HB2 1.800 -413 L HB3 1.050 -413 L HD1 0.810 -413 L HD2 0.670 -413 L HG 1.470 -413 L CA 53.240 -413 L CB 41.620 -413 L CD1 24.420 -413 L CD2 25.580 -413 L CG 29.130 -413 L N 132.380 -414 P HA 4.520 -414 P HB2 2.450 -414 P HB3 2.100 -414 P HD2 3.940 -414 P HD3 3.730 -414 P HG2 2.100 -414 P HG3 2.100 -414 P C 175.060 -414 P CA 62.670 -414 P CB 33.060 -414 P CD 52.600 -414 P CG 27.160 -415 T H 7.730 -415 T HA 4.970 -415 T HB 3.890 -415 T HG2 1.150 -415 T C 174.410 -415 T CA 62.470 -415 T CB 69.770 -415 T CG2 22.370 -415 T N 112.350 -416 R H 9.150 -416 R HA 4.700 -416 R HB2 1.700 -416 R HB3 1.300 -416 R HG2 0.860 -416 R C 173.100 -416 R CA 54.150 -416 R CB 32.300 -416 R N 122.920 -417 R H 8.390 -417 R HA 4.850 -417 R HB2 1.590 -417 R HB3 1.390 -417 R HD2 3.120 -417 R HD3 3.020 -417 R HG2 1.550 -417 R HG3 1.550 -417 R C 176.240 -417 R CA 55.070 -417 R CB 30.800 -417 R CD 42.790 -417 R CG 26.860 -417 R N 118.890 -418 A H 8.750 -418 A HA 4.580 -418 A HB 1.220 -418 A C 175.760 -418 A CA 50.900 -418 A CB 23.590 -418 A N 124.660 -419 R H 8.740 -419 R HA 3.940 -419 R HB2 1.910 -419 R HB3 1.760 -419 R HD2 3.260 -419 R HD3 3.260 -419 R HG2 1.750 -419 R HG3 1.570 -419 R C 176.380 -419 R CA 58.180 -419 R CB 30.640 -419 R CD 43.850 -419 R CG 27.510 -419 R N 120.560 -420 T H 7.760 -420 T HA 5.320 -420 T HB 3.690 -420 T HG2 0.850 -420 T C 173.870 -420 T CA 60.630 -420 T CB 73.210 -420 T CG2 23.570 -420 T N 111.180 -421 F H 9.000 -421 F HA 5.290 -421 F HB2 3.400 -421 F HB3 2.560 -421 F HD1 7.340 -421 F HD2 7.340 -421 F HE1 7.260 -421 F HE2 7.260 -421 F C 174.440 -421 F CA 58.350 -421 F CB 46.680 -421 F CD1 130.260 -421 F CD2 130.260 -421 F CE1 129.860 -421 F CE2 129.860 -421 F N 114.150 -422 G H 9.500 -422 G HA2 4.860 -422 G HA3 4.280 -422 G C 170.500 -422 G CA 45.230 -422 G N 107.270 -423 L H 8.460 -423 L HA 4.820 -423 L HB2 1.400 -423 L HB3 1.300 -423 L HD1 0.980 -423 L HD2 0.790 -423 L HG 1.560 -423 L C 175.390 -423 L CA 52.930 -423 L CB 46.470 -423 L CD1 24.430 -423 L CD2 22.680 -423 L CG 26.890 -423 L N 118.520 -424 E H 7.130 -424 E HA 4.490 -424 E HB2 1.580 -424 E HB3 1.580 -424 E HG2 2.160 -424 E HG3 1.800 -424 E C 174.440 -424 E CA 55.190 -424 E CB 32.980 -424 E CG 36.350 -424 E N 118.270 -425 V H 8.810 -425 V HA 4.040 -425 V HB 1.560 -425 V HG1 0.940 -425 V HG2 0.840 -425 V C 175.130 -425 V CA 61.550 -425 V CB 34.000 -425 V CG1 20.470 -425 V CG2 21.950 -425 V N 128.910 -426 E H 8.080 -426 E HA 3.680 -426 E HB2 1.960 -426 E HB3 1.860 -426 E HG2 2.150 -426 E HG3 2.150 -426 E C 177.310 -426 E CA 58.510 -426 E CB 30.740 -426 E CG 36.420 -426 E N 128.220 -427 E H 8.500 -427 E HA 3.550 -427 E HB2 2.620 -427 E HB3 1.930 -427 E HG2 2.270 -427 E HG3 1.820 -427 E C 177.280 -427 E CA 61.890 -427 E CB 30.640 -427 E CG 35.380 -427 E N 120.680 -428 L H 9.450 -428 L HA 4.230 -428 L HB2 1.510 -428 L HB3 1.260 -428 L HD1 0.770 -428 L HD2 0.590 -428 L HG 1.530 -428 L CA 55.520 -428 L CB 42.580 -428 L CD1 22.080 -428 L CD2 24.320 -428 L CG 27.700 -428 L N 120.630 -429 H HA 4.620 -429 H HB2 3.170 -429 H HB3 3.170 -429 H HD2 7.160 -429 H HE1 8.520 -429 H HE2 14.200 -429 H C 172.090 -429 H CA 55.020 -429 H CB 26.440 -429 H CD2 120.260 -429 H CE1 136.160 -429 H ND1 179.200 -429 H NE2 177.500 -430 T H 6.950 -430 T HA 4.910 -430 T HB 4.470 -430 T HG2 1.430 -430 T C 170.300 -430 T CA 58.710 -430 T CB 73.510 -430 T CG2 23.500 -430 T N 105.400 -431 L H 9.120 -431 L HA 5.540 -431 L HB2 1.980 -431 L HB3 1.490 -431 L HD1 0.800 -431 L HD2 0.800 -431 L HG 1.530 -431 L C 174.610 -431 L CA 55.260 -431 L CB 44.700 -431 L CD1 27.870 -431 L CD2 28.200 -431 L CG 26.350 -431 L N 111.360 -432 V H 7.510 -432 V HA 4.810 -432 V HB 2.260 -432 V HG1 0.770 -432 V HG2 0.770 -432 V C 175.910 -432 V CA 61.660 -432 V CB 31.330 -432 V CG1 22.800 -432 V CG2 21.930 -432 V N 119.320 -433 A H 9.730 -433 A HA 4.940 -433 A HB 1.170 -433 A C 175.340 -433 A CA 50.440 -433 A CB 21.880 -433 A N 134.390 -434 E H 9.120 -434 E HA 3.830 -434 E HB2 2.550 -434 E HB3 2.140 -434 E HG2 2.950 -434 E HG3 2.520 -434 E C 175.270 -434 E CA 57.540 -434 E CB 26.910 -434 E CG 36.360 -434 E N 118.450 -435 G H 7.290 -435 G HA2 4.210 -435 G HA3 3.340 -435 G C 171.980 -435 G CA 45.840 -435 G N 99.740 -436 V H 8.110 -436 V HA 4.550 -436 V HB 2.250 -436 V HG1 0.950 -436 V HG2 0.860 -436 V C 175.330 -436 V CA 60.960 -436 V CB 33.530 -436 V CG1 22.160 -436 V CG2 22.370 -436 V N 122.110 -437 V H 8.320 -437 V HA 4.250 -437 V HB 1.980 -437 V HG1 0.830 -437 V HG2 0.600 -437 V C 174.150 -437 V CA 64.050 -437 V CB 30.480 -437 V CG1 23.090 -437 V CG2 21.370 -437 V N 126.130 -438 V H 9.400 -438 V HA 5.750 -438 V HB 2.790 -438 V HG1 1.170 -438 V HG2 1.130 -438 V C 175.150 -438 V CA 58.530 -438 V CB 37.090 -438 V CG1 23.120 -438 V CG2 23.250 -438 V N 118.390 -439 H H 8.570 -439 H HA 4.440 -439 H HB2 2.920 -439 H HB3 2.480 -439 H HD2 6.330 -439 H HE1 7.650 -439 H C 175.150 -439 H CA 56.870 -439 H CB 31.000 -439 H CD2 121.260 -439 H N 120.450 -439 H ND1 205.800 -439 H NE2 191.700 -440 N H 7.930 -440 N HA 4.180 -440 N HB2 3.300 -440 N HB3 1.910 -440 N HD21 7.360 -440 N HD22 8.140 -440 N CA 56.480 -440 N CB 39.370 -440 N N 126.480 -440 N ND2 114.170 - -S2 -1 0.800244875582 C -2 0.806279312034 L -3 0.821123501538 A -4 0.837273660438 E -5 0.850327067976 G -6 0.856132384784 T -7 0.849115575881 R -8 0.853467714828 I -9 0.855654679263 F -10 0.869180343078 D -11 0.862857978938 P -12 0.844415792979 V -13 0.8099807353 T -14 0.786831893589 G -15 0.792508424575 T -16 0.818589988224 T -17 0.855448555971 H -18 0.890178150057 R -19 0.917372581132 I -20 0.932569298491 E -21 0.927910714813 D -22 0.906567685861 V -23 0.883879440789 V -24 0.874271928029 G -25 0.883778716736 G -26 0.90067022686 R -27 0.878783183879 K -28 0.859519386685 P -29 0.851278605857 I -30 0.874862651807 H -31 0.893887099048 V -32 0.886883888114 V -33 0.879677067646 A -34 0.861352213686 A -35 0.839552209551 A -36 0.804311775573 K -37 0.771463356777 D -38 0.764561513108 G -39 0.763540149326 T -40 0.799420922912 L -41 0.831363590282 H -42 0.876791400679 A -43 0.863557616332 R -44 0.809070799972 P -45 0.788170688255 V -46 0.800727242164 V -47 0.853636012199 S -48 0.867791331391 W -49 0.863112720376 F -50 0.822566638738 D -51 0.780356709814 Q -52 0.766322732746 G -53 0.791620245181 T -54 0.846198309821 R -55 0.884011287024 D -56 0.916790485833 V -57 0.929843585158 I -58 0.933144859484 G -59 0.905832594921 L -60 0.860277500889 R -61 0.80101138347 I -62 0.706818853816 A -63 0.647614205197 G -64 0.644803888728 G -65 0.717815654633 A -66 0.817573076663 I -67 0.88352322856 L -68 0.911196296116 W -69 0.904480130233 A -70 0.867910772647 T -71 0.849996475497 P -72 0.84440104724 D -73 0.871236709403 H -74 0.876776805854 K -75 0.891172361851 V -76 0.892377479819 L -77 0.895135303854 T -78 0.884295826406 E -79 0.871093434469 Y -80 0.866849574643 G -81 0.849118372488 W -82 0.846294346835 R -83 0.812116229073 A -84 0.780904337791 A -85 0.715525349363 G -86 0.716601576245 E -87 0.74654572789 L -88 0.817714744642 R -89 0.834442898098 K -90 0.834542075111 G -91 0.844971433594 D -92 0.864803059789 R -93 0.89273359185 V -94 0.894370706101 A -95 0.904160510151 V -96 0.88752139912 R -97 0.886688483556 D -98 0.86599462701 V -99 0.838438262405 E -100 0.784172772446 T -101 0.747967717253 G -102 0.733792003031 E - -pH -7.00 diff --git a/train_model/shifts/A063_bmr15232.tab b/train_model/shifts/A063_bmr15232.tab deleted file mode 100644 index c133e86..0000000 --- a/train_model/shifts/A063_bmr15232.tab +++ /dev/null @@ -1,1020 +0,0 @@ -DATA SEQUENCE STKKLHKEAATLIKAIGDTVKLMYKGQAMTFRLLLVDTAETKHTKKGVEKYGAEASAFTKKMVENAKKIEVEFDKGRTDKYGRGLAYIADGKMEALVRQGLAKVVKGNNEQLLKSQAKKEKNIWSEND - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -3 S H 8.560 -3 S HA 4.590 -3 S HB2 3.930 -3 S CA 58.020 -3 S CB 63.900 -3 S N 118.760 -4 T H 8.350 -4 T HA 4.380 -4 T HB 4.260 -4 T HG2 1.240 -4 T CA 61.910 -4 T CB 69.650 -4 T N 116.580 -5 K H 8.370 -5 K HA 4.380 -5 K HB3 1.800 -5 K HG2 1.490 -5 K CA 56.270 -5 K CB 32.970 -5 K CD 28.930 -5 K CG 24.790 -5 K N 123.830 -6 K H 8.280 -6 K HA 4.380 -6 K HB3 1.750 -6 K HG2 1.500 -6 K CA 55.910 -6 K CB 33.470 -6 K CD 29.110 -6 K CG 24.650 -6 K N 122.360 -7 L H 8.440 -7 L HA 4.540 -7 L HB2 1.760 -7 L CA 54.570 -7 L CB 41.220 -7 L CD1 21.460 -7 L CD2 24.630 -7 L CG 27.460 -7 L N 122.330 -8 H H 8.930 -8 H HA 4.990 -8 H HB2 3.270 -8 H CA 54.780 -8 H CB 30.930 -8 H N 117.620 -9 K H 8.620 -9 K HA 4.760 -9 K HB2 1.530 -9 K HB3 1.440 -9 K HG3 1.330 -9 K CA 56.050 -9 K CB 34.600 -9 K CD 29.090 -9 K CE 41.770 -9 K N 123.900 -10 E H 9.350 -10 E HA 4.790 -10 E HB3 2.190 -10 E HG2 2.410 -10 E CA 54.830 -10 E CB 34.270 -10 E CG 37.150 -10 E N 122.030 -11 A H 8.720 -11 A HA 4.650 -11 A HB 1.550 -11 A CA 53.120 -11 A CB 19.990 -11 A N 125.020 -12 A H 8.180 -12 A HA 5.040 -12 A HB 1.350 -12 A CA 51.400 -12 A CB 24.600 -12 A N 120.260 -13 T H 8.200 -13 T HA 4.700 -13 T HB 4.110 -13 T HG2 1.290 -13 T CA 60.520 -13 T CB 71.450 -13 T CG2 21.950 -13 T N 108.760 -14 L H 9.200 -14 L HA 4.130 -14 L HB2 1.830 -14 L HB3 1.150 -14 L HD1 0.740 -14 L HD2 0.900 -14 L CA 56.640 -14 L CB 42.870 -14 L CD1 23.030 -14 L CG 26.890 -14 L N 124.750 -15 I H 8.510 -15 I HA 4.250 -15 I HB 1.340 -15 I HG12 1.620 -15 I HG13 1.030 -15 I CA 63.940 -15 I CB 38.790 -15 I CD1 14.390 -15 I CG1 27.570 -15 I CG2 16.680 -15 I N 125.030 -16 K H 8.080 -16 K HA 4.430 -16 K HB2 1.840 -16 K HD3 1.700 -16 K HG3 1.340 -16 K CD 29.110 -16 K CE 41.750 -16 K CG 24.100 -16 K N 114.340 -17 A H 9.550 -17 A HA 4.460 -17 A HB 1.430 -18 I H 8.110 -18 I HA 4.120 -18 I HB 1.600 -18 I HG13 1.500 -18 I HG2 0.860 -18 I N 123.530 -20 G H 8.750 -20 G CA 47.290 -20 G N 104.220 -21 D H 7.890 -21 D HA 4.920 -21 D HB2 3.160 -21 D HB3 2.360 -21 D CA 51.700 -21 D CB 40.650 -21 D N 110.780 -22 T H 7.570 -22 T HA 5.650 -22 T HB 3.730 -22 T HG2 1.090 -22 T CA 61.670 -22 T CB 70.510 -22 T CG2 21.830 -22 T N 115.210 -23 V H 9.060 -23 V HA 4.640 -23 V HB 1.900 -23 V HG1 0.790 -23 V HG2 0.860 -23 V CA 60.010 -23 V CB 36.170 -23 V CG1 22.280 -23 V CG2 20.090 -23 V N 119.370 -24 K H 9.450 -24 K HA 5.450 -24 K HB2 2.000 -24 K HB3 1.700 -24 K HD3 1.620 -24 K HG3 1.390 -24 K CA 55.820 -24 K CB 34.570 -24 K CD 29.570 -24 K CE 41.530 -24 K N 127.020 -25 L H 9.450 -25 L HA 5.230 -25 L HB2 1.770 -25 L HB3 1.390 -25 L CA 57.120 -25 L CB 42.440 -25 L N 126.810 -26 M H 9.540 -26 M HA 5.050 -26 M HB2 2.310 -26 M HB3 1.800 -26 M HG3 2.520 -26 M CA 54.300 -26 M CB 31.110 -26 M N 121.750 -27 Y H 9.290 -27 Y HA 5.070 -27 Y HB2 3.120 -27 Y HB3 3.000 -27 Y HD2 7.380 -27 Y HE1 6.910 -27 Y CA 56.610 -27 Y N 129.770 -28 K H 9.390 -28 K HA 3.620 -28 K HB2 1.350 -28 K HB3 1.750 -28 K HD2 1.500 -28 K HG2 0.530 -28 K HG3 0.830 -28 K CA 57.130 -28 K CB 29.770 -28 K CD 24.840 -28 K CE 41.970 -28 K CG 20.640 -28 K N 127.100 -29 G H 8.490 -29 G HA2 4.130 -29 G HA3 3.610 -29 G CA 45.480 -29 G N 102.480 -30 Q H 7.890 -30 Q HA 4.680 -30 Q HB2 2.120 -30 Q HG3 2.370 -30 Q CA 53.710 -30 Q CB 32.240 -30 Q CG 33.690 -30 Q N 119.370 -31 A H 8.710 -31 A HA 4.750 -31 A HB 1.280 -31 A CA 52.140 -31 A CB 18.820 -31 A N 126.520 -32 M H 9.500 -32 M HA 4.710 -32 M HB2 2.050 -32 M HG3 2.440 -32 M CA 55.430 -32 M CB 37.160 -32 M CG 31.970 -32 M N 125.620 -33 T H 9.000 -33 T HA 4.560 -33 T HB 3.960 -33 T HG2 1.020 -33 T CA 63.810 -33 T CB 68.510 -33 T CG2 22.680 -33 T N 122.950 -34 F H 9.600 -34 F HA 5.080 -34 F HD1 6.910 -34 F HE1 6.930 -34 F CA 57.120 -34 F CB 42.440 -34 F N 125.600 -35 R H 9.540 -35 R HA 5.300 -35 R HB2 1.800 -35 R HB3 1.460 -35 R HD3 4.290 -35 R HG3 1.640 -35 R CA 52.350 -35 R CB 32.130 -35 R CD 43.370 -35 R N 121.760 -36 L H 8.350 -36 L HA 4.430 -36 L HB3 1.590 -36 L HD1 0.740 -36 L HD2 0.800 -36 L CA 55.300 -36 L CB 41.700 -36 L CD1 24.620 -36 L CD2 26.250 -36 L CG 28.560 -36 L N 122.340 -37 L H 7.770 -37 L HA 3.980 -37 L HB2 0.920 -37 L HB3 0.760 -37 L HD2 0.490 -37 L HG 1.040 -37 L CA 55.690 -37 L CB 44.590 -37 L CD1 25.160 -37 L CG 25.160 -37 L N 124.740 -38 L H 8.540 -38 L HA 4.260 -38 L HB2 2.260 -38 L HB3 1.930 -38 L HD1 1.090 -38 L HG 1.870 -38 L CA 56.780 -38 L CB 40.260 -38 L CD1 23.950 -38 L CG 27.700 -38 L N 111.660 -39 V H 7.050 -39 V HA 5.160 -39 V HB 1.880 -39 V HG1 0.840 -39 V CA 59.280 -39 V CB 35.110 -39 V CG1 19.810 -39 V CG2 22.690 -39 V N 109.230 -40 D H 8.850 -40 D HA 5.040 -40 D HB2 2.360 -40 D HB3 2.610 -40 D CA 53.290 -40 D CB 43.170 -40 D N 122.340 -41 T H 8.480 -41 T HA 4.330 -41 T HB 4.430 -41 T HG2 1.090 -41 T CA 61.090 -41 T CB 69.010 -41 T CG2 21.390 -41 T N 116.100 -42 A H 8.430 -42 A HA 4.280 -42 A HB 1.390 -42 A CA 52.790 -42 A CB 19.270 -42 A N 125.300 -43 E H 8.410 -43 E HA 4.290 -43 E HB3 1.950 -43 E HG3 2.290 -43 E CA 56.350 -43 E CB 30.270 -43 E CG 36.010 -43 E N 120.170 -44 T H 8.220 -44 T HA 4.280 -44 T HB 4.180 -44 T HG2 1.120 -44 T CA 62.050 -44 T CB 69.590 -44 T CG2 21.560 -44 T N 114.060 -45 K H 8.180 -45 K HA 4.340 -45 K HB3 1.760 -45 K HD3 1.350 -45 K HG3 0.930 -45 K CA 56.050 -45 K CB 33.180 -45 K CD 28.860 -45 K CE 41.820 -45 K CG 24.580 -45 K N 121.760 -46 H H 8.640 -46 H HA 4.790 -46 H HB2 3.200 -46 H HB3 3.320 -46 H CA 55.420 -46 H CB 28.570 -46 H N 119.090 -47 T H 8.170 -47 T HA 4.480 -47 T HB 4.350 -47 T HG2 1.190 -47 T CA 61.370 -47 T CB 70.270 -47 T CG2 21.530 -47 T N 114.030 -48 K H 8.530 -48 K HA 4.280 -48 K HB2 1.850 -48 K HD3 1.710 -48 K HE2 3.010 -48 K HG2 1.450 -48 K CA 57.150 -48 K CD 29.130 -48 K CE 41.830 -48 K CG 24.830 -48 K N 122.320 -49 K H 8.360 -49 K HA 4.280 -49 K HB2 1.800 -49 K HD2 1.450 -49 K HE2 3.000 -49 K HG3 1.090 -49 K CA 56.860 -49 K CB 32.620 -49 K CD 28.960 -49 K CE 42.040 -49 K CG 24.910 -49 K N 120.250 -50 G H 8.330 -50 G HA2 4.080 -50 G HA3 3.880 -50 G CA 45.480 -50 G N 109.590 -51 V H 7.930 -51 V HA 4.130 -51 V HB 2.100 -51 V HG2 0.890 -51 V CA 62.520 -51 V CB 32.520 -51 V CG1 20.740 -51 V N 118.770 -52 E H 8.690 -52 E HA 4.280 -52 E HB3 2.000 -52 E HG3 2.260 -52 E CA 56.610 -52 E CB 29.550 -52 E CG 35.950 -52 E N 124.160 -53 K H 8.310 -53 K HA 4.200 -53 K HB2 1.930 -53 K HB3 2.160 -53 K HD3 1.590 -53 K HG3 1.380 -53 K CA 57.650 -53 K CD 28.950 -53 K CE 41.840 -53 K CG 24.050 -53 K N 122.050 -54 Y H 8.190 -54 Y HA 4.380 -54 Y HB2 3.120 -54 Y HB3 2.770 -54 Y HD1 7.010 -54 Y HE1 6.760 -54 Y N 118.210 -55 G H 8.640 -55 G HA2 4.040 -55 G HA3 3.920 -55 G CA 47.590 -55 G N 110.750 -56 A H 8.190 -56 A HA 4.280 -56 A HB 1.500 -56 A N 125.320 -57 E H 8.270 -57 E HA 4.220 -57 E HB2 2.210 -57 E HG2 2.470 -57 E CA 59.260 -57 E CG 35.430 -57 E N 120.000 -58 A H 8.940 -58 A HA 4.130 -58 A HB 1.700 -58 A CA 55.560 -58 A CB 18.040 -58 A N 123.520 -59 S H 8.140 -59 S HA 4.380 -59 S HB3 3.730 -59 S CA 62.580 -59 S N 112.230 -60 A H 7.960 -60 A HA 4.080 -60 A HB 1.530 -60 A CA 55.080 -60 A CB 18.080 -60 A N 122.640 -61 F H 8.340 -61 F HA 4.060 -61 F HB2 3.330 -61 F HB3 3.140 -61 F HD1 7.170 -61 F HE1 7.260 -61 F CA 61.650 -61 F CB 39.930 -62 T H 8.930 -62 T HA 3.570 -62 T HB 4.130 -62 T CA 67.620 -62 T CB 68.260 -62 T CG2 21.900 -62 T N 120.280 -63 K HB2 1.800 -63 K HD3 1.260 -63 K HG3 1.090 -63 K CA 60.200 -63 K CB 33.140 -63 K CD 29.840 -63 K CE 41.720 -63 K CG 24.120 -64 K H 7.800 -64 K HA 3.970 -64 K HB2 2.130 -64 K HB3 1.750 -64 K HD2 2.480 -64 K HG3 1.390 -64 K CA 59.160 -64 K CB 32.010 -64 K CD 28.580 -64 K CG 24.550 -64 K N 117.000 -65 M H 7.730 -65 M HA 3.900 -65 M HB2 2.130 -65 M HB3 1.810 -65 M HG3 2.460 -65 M CA 59.650 -65 M CB 32.360 -65 M N 115.890 -66 V H 8.290 -66 V HA 4.160 -66 V HB 2.190 -66 V HG1 0.920 -66 V HG2 1.180 -66 V CA 64.240 -66 V CB 31.220 -66 V CG1 19.880 -66 V CG2 21.620 -66 V N 107.790 -67 E H 8.710 -67 E HA 3.970 -67 E HB2 2.060 -67 E HB3 1.850 -67 E HG2 2.560 -67 E HG3 2.200 -67 E CA 59.170 -67 E CB 29.100 -67 E CG 37.620 -67 E N 120.740 -68 N H 7.380 -68 N HA 4.680 -68 N HB3 2.810 -68 N CA 53.320 -68 N CB 38.900 -68 N N 113.150 -69 A H 6.710 -69 A HA 4.520 -69 A HB 1.340 -69 A CA 51.320 -69 A CB 19.350 -69 A N 120.880 -70 K H 10.150 -70 K HA 4.370 -70 K HB2 2.060 -70 K HB3 1.930 -70 K CA 57.720 -70 K CB 32.140 -70 K CD 28.840 -70 K CG 25.090 -70 K N 125.340 -71 K H 8.960 -71 K HA 4.680 -71 K HB2 1.870 -71 K HB3 1.690 -71 K HD2 1.470 -71 K HG3 1.240 -71 K CA 55.370 -71 K CB 35.420 -71 K CD 29.270 -71 K CE 41.550 -71 K CG 24.960 -71 K N 121.450 -72 I H 9.030 -72 I HA 5.280 -72 I HB 1.890 -72 I HG12 1.470 -72 I HG13 1.180 -72 I HG2 0.670 -72 I CA 58.280 -72 I CB 38.010 -72 I CD1 12.370 -72 I CG1 28.030 -72 I CG2 17.650 -72 I N 128.870 -73 E H 8.810 -73 E HA 5.250 -73 E HB3 1.800 -73 E HG3 1.970 -73 E CA 53.680 -73 E CB 36.230 -73 E CG 37.660 -73 E N 122.650 -74 V H 9.480 -74 V HA 4.690 -74 V HB 1.290 -74 V HG1 0.260 -74 V CA 59.430 -74 V CB 34.480 -74 V N 116.990 -75 E H 8.890 -75 E HA 5.140 -75 E HB3 1.850 -75 E HG2 2.900 -75 E HG3 2.250 -75 E CA 54.490 -75 E CB 35.810 -75 E CG 37.070 -75 E N 126.480 -76 F H 8.910 -76 F HA 4.750 -76 F HB2 3.520 -76 F HB3 2.910 -76 F HD1 7.680 -76 F HE1 7.240 -76 F CA 59.540 -76 F CB 39.880 -76 F N 126.230 -77 D H 9.460 -77 D HA 5.290 -77 D HB2 3.880 -77 D HB3 2.460 -77 D CA 51.520 -77 D N 123.220 -78 K H 10.570 -78 K HA 4.380 -78 K HB2 2.070 -78 K HB3 1.950 -78 K HD2 1.780 -78 K CD 29.400 -78 K CG 24.580 -79 G H 8.200 -79 G HA2 4.360 -79 G HA3 3.520 -79 G CA 44.620 -79 G N 111.670 -81 R H 8.750 -81 R HA 4.590 -81 R HB2 1.770 -81 R HB3 1.670 -81 R HD3 2.910 -81 R HG3 1.450 -81 R CA 58.320 -81 R CB 32.240 -81 R CD 43.440 -81 R CG 28.560 -81 R N 122.960 -82 T H 7.300 -82 T HA 5.550 -82 T HB 3.880 -82 T HG2 0.950 -82 T CA 57.980 -82 T CB 72.530 -82 T N 105.690 -83 D H 8.640 -83 D HA 4.590 -83 D HB2 3.570 -83 D HB3 2.560 -83 D CA 51.830 -83 D CB 41.650 -83 D N 120.560 -84 K H 8.330 -84 K HA 4.080 -84 K HB2 1.540 -84 K HB3 1.720 -84 K HD3 1.090 -84 K HG3 0.540 -84 K CA 58.170 -84 K CD 29.070 -84 K CE 41.560 -84 K CG 23.660 -84 K N 116.580 -85 Y H 8.000 -85 Y HA 4.640 -85 Y HB2 3.410 -85 Y HB3 2.810 -85 Y HD1 7.090 -85 Y HE1 6.870 -85 Y CA 57.010 -85 Y CB 37.990 -85 Y N 118.780 -86 G H 8.130 -86 G HA2 4.230 -86 G HA3 3.620 -86 G CA 45.370 -86 G N 108.090 -87 R H 8.560 -87 R HA 4.430 -87 R HB2 1.970 -87 R HB3 2.190 -87 R HG3 2.400 -87 R CA 55.710 -87 R CB 29.720 -87 R CD 43.590 -87 R CG 27.730 -87 R N 121.460 -88 G H 8.730 -88 G HA2 4.340 -88 G HA3 2.760 -88 G CA 45.070 -88 G N 108.120 -89 L H 8.310 -89 L HA 5.040 -89 L HB2 1.750 -89 L HB3 0.960 -89 L HD1 0.180 -89 L HD2 0.690 -89 L HG 1.400 -89 L CA 52.800 -89 L CB 42.140 -89 L CD1 22.830 -89 L CG 25.140 -89 L N 125.020 -90 A H 7.710 -90 A HA 4.830 -90 A HB 0.750 -90 A CA 50.620 -90 A CB 23.970 -90 A N 120.270 -91 Y H 9.020 -91 Y HA 4.600 -91 Y HB2 3.400 -91 Y HB3 2.810 -91 Y HD1 7.190 -91 Y HE1 6.610 -92 I H 8.010 -92 I HA 4.950 -92 I HB 1.500 -92 I HG12 0.990 -92 I HG13 1.170 -92 I HG2 0.670 -92 I CA 58.500 -92 I CB 38.850 -92 I CD1 12.320 -92 I CG1 27.760 -92 I CG2 16.670 -92 I N 122.350 -94 A H 9.310 -94 A HA 4.990 -94 A HB 1.140 -94 A CA 49.680 -94 A N 125.620 -95 D H 9.770 -95 D HA 4.440 -95 D HB2 2.910 -95 D HB3 2.730 -95 D CA 56.340 -95 D CB 39.450 -95 D N 127.400 -96 G H 9.410 -96 G HA2 4.230 -96 G HA3 3.720 -96 G CA 45.230 -96 G N 102.770 -97 K H 7.890 -97 K HA 4.680 -97 K HB2 1.870 -97 K HB3 1.750 -97 K HD3 2.050 -97 K HE2 3.010 -97 K HG2 1.470 -97 K CD 28.310 -97 K CG 24.510 -98 M H 9.360 -98 M HA 3.830 -98 M HB2 2.110 -98 M HB3 1.950 -98 M HE 0.680 -98 M CG 28.380 -101 E H 6.150 -101 E HA 3.680 -101 E HB2 2.250 -101 E HG2 2.320 -101 E HG3 2.130 -101 E CA 59.630 -101 E CB 30.340 -101 E CG 35.480 -101 E N 112.540 -102 A H 7.780 -102 A HA 4.080 -102 A HB 1.720 -102 A CA 55.290 -102 A CB 18.100 -102 A N 122.330 -103 L H 8.080 -103 L HA 3.320 -103 L HB2 1.740 -103 L HB3 1.140 -103 L HD1 0.830 -103 L HG 1.560 -103 L CA 57.890 -103 L CB 44.840 -103 L CG 24.540 -103 L N 116.130 -104 V H 6.870 -104 V HA 3.890 -104 V HB 2.100 -104 V HG2 1.030 -104 V CA 65.040 -104 V CB 32.040 -104 V CG1 22.190 -104 V CG2 23.580 -104 V N 116.690 -105 R H 9.220 -105 R HA 4.130 -105 R HB2 2.050 -105 R CA 56.850 -105 R CG 27.300 -105 R N 122.940 -106 Q H 7.170 -106 Q HA 4.330 -106 Q HB2 2.050 -106 Q HB3 1.490 -106 Q HG2 2.400 -106 Q CA 53.810 -106 Q CB 28.440 -106 Q CG 33.670 -106 Q N 111.680 -107 G H 8.180 -107 G CA 46.440 -107 G N 106.890 -108 L H 7.750 -108 L HA 4.370 -108 L HB2 2.050 -108 L HB3 1.340 -108 L HD1 0.480 -108 L HD2 0.840 -108 L CA 53.400 -108 L CB 43.360 -108 L CD1 18.560 -108 L CD2 24.580 -108 L CG 25.720 -108 L N 114.020 -109 A H 7.190 -109 A HA 4.400 -109 A HB 1.070 -109 A CA 50.270 -109 A CB 24.200 -109 A N 116.100 -110 K H 8.100 -110 K HA 5.090 -110 K HB2 1.940 -110 K HB3 1.840 -110 K HD3 1.630 -110 K HG3 1.240 -110 K CD 29.470 -111 V H 9.030 -111 V HA 4.630 -111 V HB 2.000 -111 V HG2 0.970 -111 V CG1 20.800 -111 V CG2 24.740 -114 V H 7.840 -114 V HA 3.880 -114 V HB 1.700 -114 V HG1 0.680 -114 V N 124.110 -116 K H 8.630 -116 K HA 3.930 -116 K HB3 1.750 -116 K HD3 1.580 -116 K HG2 1.310 -116 K HG3 1.230 -116 K CA 57.820 -116 K CB 31.960 -116 K CD 28.740 -116 K CE 41.760 -116 K CG 24.300 -116 K N 124.130 -117 G H 8.690 -117 G HA2 4.230 -117 G HA3 3.730 -117 G CA 45.300 -117 G N 111.040 -118 N H 8.090 -118 N HA 5.250 -118 N HB2 3.040 -118 N HB3 3.170 -119 N H 7.730 -119 N HA 4.920 -119 N HB2 3.220 -119 N HB3 2.290 -122 E H 7.540 -122 E HA 3.750 -122 E HB2 1.910 -122 E HB3 2.210 -122 E HG3 2.130 -122 E CA 61.380 -122 E CB 29.970 -122 E CG 35.730 -122 E N 120.560 -123 Q H 8.930 -123 Q HA 3.980 -123 Q HB2 2.130 -123 Q CA 59.610 -123 Q CB 27.360 -123 Q CG 33.940 -123 Q N 117.610 -124 L H 7.960 -124 L HA 4.120 -124 L HB2 1.800 -124 L HD1 0.740 -124 L HG 1.500 -124 L CD1 24.130 -125 L H 8.020 -125 L HA 4.040 -125 L HB2 1.850 -125 L HB3 1.640 -125 L HD1 0.820 -125 L HD2 0.940 -125 L CA 59.030 -125 L CB 40.920 -125 L CD1 24.010 -125 L CD2 25.610 -125 L CG 29.720 -125 L N 119.270 -127 K H 8.130 -127 K HA 4.180 -127 K HB2 2.050 -127 K HD2 1.700 -127 K HG2 1.450 -127 K CD 29.020 -127 K CE 41.790 -127 K CG 25.100 -128 S H 7.810 -128 S HA 4.340 -128 S HB2 4.080 -131 Q H 7.560 -131 Q HA 3.980 -131 Q HB2 2.210 -131 Q HB3 1.950 -131 Q HG2 2.410 -131 Q CA 58.590 -131 Q CB 28.040 -131 Q CG 33.460 -131 Q N 118.500 -132 A H 8.000 -132 A HA 3.980 -132 A HB 1.750 -132 A CA 55.630 -132 A CB 18.320 -132 A N 122.930 -133 K H 8.160 -133 K HA 3.420 -133 K HB2 1.240 -133 K HB3 0.660 -133 K HD3 1.020 -133 K HG2 0.240 -133 K HG3 0.490 -133 K CA 59.380 -133 K CB 32.260 -133 K CD 29.410 -133 K CE 41.150 -133 K CG 24.200 -133 K N 117.280 -134 K H 7.870 -134 K HA 3.980 -134 K HB2 1.950 -134 K HD3 1.700 -134 K HG2 1.490 -134 K CA 59.140 -134 K CB 32.170 -134 K CD 28.910 -134 K CE 41.860 -134 K CG 24.520 -134 K N 122.350 -135 E H 7.680 -135 E HA 4.030 -135 E HB2 2.050 -135 E HG2 2.540 -135 E HG3 2.290 -135 E CG 36.810 -136 K H 7.880 -136 K HA 3.570 -136 K HB2 2.100 -136 K HB3 1.800 -136 K HD3 1.750 -136 K HG3 1.440 -136 K CA 56.710 -136 K CB 29.160 -136 K CG 25.000 -136 K N 116.710 -138 N H 9.250 -138 N HA 4.080 -138 N HB2 2.910 -138 N HB3 1.900 -138 N CA 56.460 -138 N CB 38.910 -138 N N 119.370 -139 I H 8.470 -139 I HA 3.220 -139 I HB 1.070 -139 I HG2 0.110 -139 I CA 65.380 -139 I CB 36.840 -139 I CD1 13.660 -139 I CG1 24.980 -139 I CG2 15.470 -139 I N 124.130 -140 W H 7.900 -140 W HA 4.890 -140 W HB2 2.860 -140 W HB3 3.710 -140 W HD1 7.010 -140 W HE3 7.710 -140 W HH2 7.160 -140 W HZ2 7.540 -140 W HZ3 7.100 -140 W CA 54.780 -140 W CB 30.020 -140 W N 119.990 -141 S H 7.980 -141 S HA 4.180 -142 E H 8.210 -142 E HA 4.430 -142 E HB3 1.950 -142 E HG2 2.390 -142 E HG3 2.160 -142 E CA 56.200 -142 E CB 30.310 -142 E CG 35.950 -142 E N 121.170 -144 N H 8.430 -144 N HA 4.770 -144 N HB2 2.810 -144 N CA 53.110 -144 N CB 39.090 -144 N N 119.090 -146 D H 8.380 -146 D HA 4.690 -146 D HB3 2.710 - -S2 -41 0.568775660502 T -44 0.426520954849 T -45 0.457420684675 K -102 0.859638081964 A -104 0.851963992569 V -107 0.788342576834 G - -pH -5.00 diff --git a/train_model/shifts/A065_bmr7242.tab b/train_model/shifts/A065_bmr7242.tab deleted file mode 100644 index 4267324..0000000 --- a/train_model/shifts/A065_bmr7242.tab +++ /dev/null @@ -1,2267 +0,0 @@ -DATA SEQUENCE SMKVLLLKDAKEDDCGQDPYIRELGLYGLEATLIPVLSFEFLSLPSFSEKLSHPEDYGGLIFTSPRAVEAAELCLEQNNKTEVWERSLKEKWNAKSVYVVGNATASLVSKIGLDTEGETCGNAEKLAEYICSRESSALPLLFPCGNLKREILPKALKDKGIAMESITVYQTVAHPGIQGNLNSYYSQQGVPASITFFSPSGLTYSLKHIQELSGDNIDQIKFAAIGPTTARALAAQGLPVSCTAESPTPQALATGIRKALQPHGCC - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -0 S HA 4.030 -0 S HB2 3.880 -0 S HB3 3.840 -0 S CA 57.660 -0 S CB 64.770 -1 M HA 4.590 -1 M HB2 1.970 -1 M HB3 1.870 -1 M HG2 2.630 -1 M HG3 2.520 -1 M HE 2.100 -1 M CA 55.130 -1 M CB 34.250 -1 M CG 32.850 -1 M CE 17.850 -2 K H 8.480 -2 K HA 4.920 -2 K HB2 1.860 -2 K HG2 1.470 -2 K HG3 1.400 -2 K HD2 1.660 -2 K HD3 1.590 -2 K HE2 3.000 -2 K CA 55.950 -2 K CB 33.510 -2 K CG 25.870 -2 K CD 29.080 -2 K CE 42.360 -2 K N 122.210 -3 V H 8.320 -3 V HA 4.790 -3 V HB 1.840 -3 V HG1 0.690 -3 V HG2 0.720 -3 V CA 59.400 -3 V CB 34.990 -3 V CG1 21.910 -3 V CG2 21.300 -3 V N 117.190 -4 L H 8.390 -4 L HA 4.870 -4 L HB2 1.520 -4 L HB3 1.020 -4 L HD1 0.170 -4 L HD2 0.310 -4 L CA 52.990 -4 L CB 45.100 -4 L CD1 22.440 -4 L CD2 24.440 -4 L N 125.840 -5 L H 9.190 -5 L HA 4.560 -5 L HD1 0.680 -5 L HD2 0.720 -5 L CA 53.480 -5 L CB 42.710 -5 L CD1 26.500 -5 L CD2 24.310 -5 L N 125.930 -6 L H 8.120 -6 L HA 5.270 -6 L HB2 1.750 -6 L HB3 1.390 -6 L HD1 0.710 -6 L HD2 0.730 -6 L CA 53.240 -6 L CB 38.690 -6 L CD1 27.110 -6 L CD2 24.410 -6 L N 127.090 -7 K H 7.190 -7 K HA 4.160 -7 K HB2 1.050 -7 K HB3 0.890 -7 K HD2 0.620 -7 K HD3 0.360 -7 K HE2 2.340 -7 K HE3 2.220 -7 K CA 55.210 -7 K CB 34.500 -7 K CD 28.340 -7 K CE 40.420 -7 K N 121.530 -8 D H 8.100 -8 D HA 4.410 -8 D HB2 2.690 -8 D CA 56.190 -8 D CB 40.910 -8 D N 119.720 -9 A H 7.940 -9 A HA 4.620 -9 A HB 1.390 -9 A CA 51.260 -9 A CB 21.560 -9 A N 119.290 -10 K H 8.810 -10 K HA 4.360 -10 K HB2 1.870 -10 K HB3 1.690 -10 K HG2 1.440 -10 K HD2 1.740 -10 K HE2 3.020 -10 K CA 55.950 -10 K CB 33.510 -10 K CG 24.950 -10 K CD 29.300 -10 K CE 42.130 -10 K N 122.210 -11 E H 9.000 -11 E HA 4.250 -11 E HB2 2.230 -11 E CA 56.690 -11 E CB 30.710 -11 E N 125.160 -12 D H 8.400 -12 D HA 4.640 -12 D HB2 2.710 -12 D CA 54.150 -12 D CB 41.770 -12 D N 120.630 -13 D H 8.390 -13 D HA 4.640 -13 D HB2 2.770 -13 D HB3 2.670 -13 D CA 54.710 -13 D CB 41.160 -13 D N 120.620 -14 C H 8.610 -14 C HA 4.420 -14 C HB2 3.040 -14 C HB3 2.970 -14 C CA 59.150 -14 C CB 27.350 -14 C N 117.920 -15 G H 8.370 -15 G CA 45.550 -15 G N 109.020 -16 Q H 7.940 -16 Q HA 4.540 -16 Q HB2 2.040 -16 Q HB3 1.910 -16 Q HG2 2.360 -16 Q CA 54.710 -16 Q CB 31.300 -16 Q CG 34.010 -16 Q N 118.410 -17 D H 8.830 -17 D HA 4.920 -17 D HB2 2.610 -17 D HB3 2.560 -17 D CA 52.990 -17 D CB 43.810 -17 D N 126.630 -18 P HA 4.270 -18 P HB2 2.390 -18 P HD2 4.020 -18 P CA 65.060 -18 P CB 32.710 -18 P CD 51.510 -19 Y H 9.180 -19 Y HA 3.980 -19 Y HB2 3.360 -19 Y HB3 2.640 -19 Y HD1 7.440 -19 Y HE1 6.840 -19 Y CA 63.340 -19 Y CB 37.460 -19 Y CD1 133.100 -19 Y CE1 118.630 -19 Y N 118.990 -20 I H 7.850 -20 I HA 3.570 -20 I HB 2.180 -20 I HG12 1.680 -20 I HG13 1.120 -20 I HG2 1.020 -20 I HD1 0.880 -20 I CA 64.820 -20 I CB 37.460 -20 I CG1 28.340 -20 I CG2 16.830 -20 I CD1 12.570 -20 I N 119.600 -21 R H 8.060 -21 R HA 3.990 -21 R HB2 1.780 -21 R HG2 1.450 -21 R HD2 3.250 -21 R HD3 3.160 -21 R CA 59.200 -21 R CB 30.610 -21 R CG 27.170 -21 R CD 43.380 -21 R N 119.260 -22 E H 7.870 -22 E HA 3.990 -22 E HG2 2.230 -22 E HG3 2.150 -22 E CA 59.230 -22 E CB 30.010 -22 E CG 35.240 -22 E N 118.240 -23 L H 7.750 -23 L HA 4.040 -23 L HD1 0.900 -23 L HD2 0.920 -23 L CA 59.400 -23 L CB 39.910 -23 L CD1 25.650 -23 L CD2 26.480 -23 L N 116.320 -24 G H 7.970 -24 G HA2 4.160 -24 G HA3 3.990 -24 G CA 46.850 -24 G N 105.910 -25 L H 7.550 -25 L HA 4.070 -25 L HB2 1.710 -25 L HB3 1.160 -25 L HD1 0.830 -25 L HD2 0.780 -25 L CA 57.110 -25 L CB 41.160 -25 L CD1 25.310 -25 L CD2 22.440 -25 L N 122.210 -26 Y H 7.410 -26 Y HA 4.650 -26 Y HB2 3.430 -26 Y HB3 2.710 -26 Y HD1 7.230 -26 Y HE1 6.840 -26 Y CA 57.180 -26 Y CB 38.690 -26 Y CD1 133.090 -26 Y CE1 118.290 -26 Y N 116.090 -27 G H 7.840 -27 G HA2 4.120 -27 G HA3 3.850 -27 G CA 45.740 -27 G N 106.920 -28 L H 7.460 -28 L HA 4.760 -28 L HD1 0.850 -28 L HD2 0.770 -28 L CA 53.240 -28 L CB 42.410 -28 L CD1 26.400 -28 L CD2 24.650 -28 L N 119.490 -29 E H 8.550 -29 E HA 4.260 -29 E HB2 2.000 -29 E HB3 1.880 -29 E HG2 2.210 -29 E HG3 2.040 -29 E CA 55.680 -29 E CB 30.320 -29 E CG 36.140 -29 E N 124.710 -30 A H 8.570 -30 A HA 5.660 -30 A HB 1.220 -30 A CA 50.460 -30 A CB 23.160 -30 A N 130.680 -31 T H 8.120 -31 T HA 4.450 -31 T HB 3.660 -31 T HG2 1.200 -31 T CA 61.860 -31 T CB 71.720 -31 T CG2 21.030 -31 T N 117.560 -32 L H 9.030 -32 L HA 5.280 -32 L HB2 1.720 -32 L HB3 1.460 -32 L HD1 0.780 -32 L HD2 0.660 -32 L CA 54.220 -32 L CB 44.610 -32 L CD1 27.010 -32 L CD2 25.210 -32 L N 129.610 -33 I H 8.390 -33 I HA 4.430 -33 I HB 1.510 -33 I HG2 0.700 -33 I HD1 0.600 -33 I CA 57.920 -33 I CB 41.650 -33 I CG2 16.110 -33 I CD1 13.730 -33 I N 126.520 -34 P HA 4.630 -34 P HB2 1.880 -34 P HB3 1.650 -34 P HD2 3.480 -34 P HD3 3.380 -34 P CA 61.120 -34 P CB 32.530 -34 P CD 50.770 -35 V H 8.050 -35 V HA 4.660 -35 V HB 2.450 -35 V HG1 1.040 -35 V HG2 0.990 -35 V CA 61.120 -35 V CB 34.230 -35 V CG1 23.230 -35 V CG2 20.620 -35 V N 109.520 -36 L H 8.160 -36 L HA 5.270 -36 L HB2 1.790 -36 L HB3 1.400 -36 L HD1 0.930 -36 L HD2 0.880 -36 L CA 53.480 -36 L CB 45.100 -36 L CD1 25.780 -36 L CD2 23.570 -36 L N 120.970 -37 S H 8.680 -37 S HA 4.420 -37 S HB2 3.510 -37 S HB3 3.350 -37 S CA 56.190 -37 S CB 65.070 -37 S N 114.620 -38 F H 8.300 -38 F HA 5.420 -38 F HB2 2.630 -38 F HD1 6.930 -38 F HE1 7.150 -38 F HZ 7.210 -38 F CA 56.690 -38 F CB 41.900 -38 F CD1 131.790 -38 F N 119.180 -39 E H 8.680 -39 E HA 4.490 -39 E HB2 1.910 -39 E HB3 1.800 -39 E HG2 2.100 -39 E CA 53.980 -39 E CB 33.510 -39 E N 121.080 -40 F H 8.630 -40 F HA 5.510 -40 F HB2 3.260 -40 F HB3 2.910 -40 F HD1 7.560 -40 F HE1 7.420 -40 F HZ 7.290 -40 F CA 58.170 -40 F CB 40.910 -40 F CD1 131.830 -40 F CZ 129.910 -40 F N 120.630 -41 L H 8.440 -41 L HA 4.720 -41 L HB2 1.560 -41 L HB3 1.400 -41 L HD1 0.630 -41 L HD2 0.700 -41 L CA 54.340 -41 L CB 45.840 -41 L CD1 26.320 -41 L CD2 24.340 -41 L N 121.530 -42 S H 8.380 -42 S HA 4.170 -42 S HB2 4.160 -42 S CA 58.170 -42 S CB 61.620 -42 S N 106.340 -43 L H 8.590 -43 L HA 4.440 -43 L HD1 0.820 -43 L HD2 1.080 -43 L CA 58.910 -43 L CB 38.010 -43 L CD1 26.320 -43 L CD2 22.160 -43 L N 116.780 -44 P HA 4.250 -44 P HD2 3.990 -44 P HD3 3.810 -44 P CA 66.790 -44 P CB 31.210 -45 S H 7.670 -45 S HA 4.350 -45 S HB2 4.020 -45 S HB3 3.890 -45 S CA 61.120 -45 S CB 62.920 -45 S N 113.620 -46 F H 8.690 -46 F HA 4.670 -46 F HB2 3.500 -46 F HB3 3.270 -46 F HD1 7.210 -46 F HE1 7.010 -46 F CA 56.960 -46 F CB 37.950 -46 F N 121.530 -47 S H 8.560 -47 S HA 3.880 -47 S HB2 3.840 -47 S HB3 3.540 -47 S CA 62.110 -47 S CB 63.100 -47 S N 114.500 -48 E H 7.680 -48 E HA 4.300 -48 E HB2 2.370 -48 E HG2 2.480 -48 E CA 59.150 -48 E CB 29.570 -48 E CG 36.120 -48 E N 123.520 -49 K H 8.180 -49 K HA 4.620 -49 K HE2 3.060 -49 K HE3 2.910 -49 K CA 60.550 -49 K CB 32.610 -49 K CE 43.130 -49 K N 121.980 -50 L H 8.470 -50 L HA 4.540 -50 L HB2 1.700 -50 L HB3 1.450 -50 L HG 1.270 -50 L HD1 -0.310 -50 L HD2 0.160 -50 L CA 57.430 -50 L CB 41.900 -50 L CD1 24.860 -50 L CD2 21.100 -50 L N 115.520 -51 S H 7.550 -51 S HA 4.790 -51 S HB2 4.230 -51 S HB3 3.890 -51 S CA 59.700 -51 S CB 63.100 -51 S N 110.760 -52 H H 8.120 -52 H HA 5.200 -52 H HB2 3.420 -52 H HB3 3.280 -52 H HD2 7.650 -52 H HE1 8.570 -52 H CA 54.710 -52 H CB 29.080 -52 H CD2 121.180 -52 H CE1 135.740 -52 H N 119.150 -53 P HA 3.390 -53 P HD2 3.530 -53 P CA 64.820 -53 P CB 28.610 -54 E H 9.530 -54 E HA 3.920 -54 E CA 58.170 -54 E CB 27.510 -54 E N 116.020 -55 D H 7.710 -55 D HA 4.430 -55 D HB2 2.470 -55 D HB3 2.170 -55 D CA 54.960 -55 D CB 41.400 -55 D N 120.090 -56 Y H 7.540 -56 Y HA 5.340 -56 Y HB2 3.830 -56 Y HB3 2.830 -56 Y HD1 7.500 -56 Y HE1 7.110 -56 Y CA 57.670 -56 Y CB 44.360 -56 Y CD1 135.250 -56 Y CE1 117.950 -56 Y N 114.840 -57 G H 8.860 -57 G HA2 4.420 -57 G HA3 3.600 -57 G CA 44.350 -57 G N 105.420 -58 G H 7.720 -58 G HA2 5.110 -58 G HA3 4.290 -58 G CA 45.840 -58 G N 105.440 -59 L H 8.670 -59 L HA 5.390 -59 L HB2 1.560 -59 L HB3 1.180 -59 L HD1 0.240 -59 L HD2 0.180 -59 L CA 54.220 -59 L CB 48.800 -59 L CD1 24.490 -59 L CD2 23.970 -59 L N 122.270 -60 I H 8.200 -60 I HA 5.010 -60 I HB 1.540 -60 I HG2 0.500 -60 I HD1 0.470 -60 I CA 59.890 -60 I CB 41.710 -60 I CG2 18.960 -60 I CD1 15.600 -60 I N 119.770 -61 F H 8.980 -61 F HA 5.380 -61 F HB2 2.790 -61 F HD1 7.090 -61 F HE1 7.050 -61 F HZ 6.790 -61 F CA 56.190 -61 F CB 43.310 -61 F CE1 130.570 -61 F CZ 127.730 -61 F N 119.940 -62 T H 10.100 -62 T HA 5.030 -62 T HB 4.700 -62 T HG2 1.140 -62 T CA 60.880 -62 T CB 69.260 -62 T CG2 22.460 -62 T N 110.650 -63 S H 7.450 -63 S HA 5.220 -63 S HB2 4.210 -63 S HB3 3.590 -63 S CA 54.470 -63 S CB 66.050 -63 S N 114.790 -64 P HA 4.100 -64 P HG2 1.920 -64 P HG3 1.820 -64 P HD2 3.950 -64 P CA 65.000 -64 P CB 32.410 -64 P CG 27.350 -64 P CD 51.510 -65 R H 7.730 -65 R HA 3.940 -65 R HB2 0.650 -65 R HB3 0.490 -65 R HD2 2.060 -65 R HD3 1.850 -65 R CA 57.670 -65 R CB 29.570 -65 R CD 42.390 -65 R N 115.300 -66 A H 7.070 -66 A HA 4.130 -66 A HB 1.840 -66 A CA 54.710 -66 A CB 20.570 -66 A N 118.240 -67 V H 6.980 -67 V HA 3.400 -67 V HB 1.950 -67 V HG1 0.480 -67 V HG2 0.410 -67 V CA 64.820 -67 V CB 31.050 -67 V CG1 22.870 -67 V CG2 21.850 -67 V N 116.800 -68 E H 8.110 -68 E HA 3.920 -68 E CA 59.400 -68 E CB 29.610 -68 E N 120.700 -69 A H 7.920 -69 A HA 3.420 -69 A HB 1.750 -69 A CA 54.960 -69 A CB 18.480 -69 A N 119.390 -70 A H 7.560 -70 A HA 3.700 -70 A HB 1.260 -70 A CA 54.220 -70 A CB 16.740 -70 A N 121.100 -71 E H 7.890 -71 E HA 3.420 -71 E HB2 1.940 -71 E HB3 1.810 -71 E HG2 2.110 -71 E HG3 1.930 -71 E CA 59.890 -71 E CB 30.310 -71 E CG 36.470 -71 E N 117.340 -72 L H 8.190 -72 L HA 4.020 -72 L HB2 1.410 -72 L HB3 1.230 -72 L HD1 0.540 -72 L HD2 0.650 -72 L CA 57.430 -72 L CB 42.390 -72 L CD1 24.120 -72 L CD2 24.760 -72 L N 118.520 -73 C H 8.740 -73 C HA 4.130 -73 C HB2 3.170 -73 C HB3 3.130 -73 C HG 3.150 -73 C CA 60.630 -73 C CB 26.120 -73 C N 117.390 -74 L H 7.320 -74 L HA 3.820 -74 L HB2 1.680 -74 L HB3 0.840 -74 L HD1 -0.440 -74 L HD2 0.450 -74 L CA 57.430 -74 L CB 41.650 -74 L CD1 23.640 -74 L CD2 22.070 -74 L N 124.820 -75 E H 7.400 -75 E HA 4.100 -75 E HB2 2.090 -75 E HG2 2.310 -75 E HG3 2.180 -75 E CA 59.130 -75 E CB 30.060 -75 E CG 35.750 -75 E N 119.940 -76 Q H 8.800 -76 Q HA 4.100 -76 Q HG2 2.650 -76 Q HG3 2.390 -76 Q HE21 7.450 -76 Q HE22 6.590 -76 Q CA 58.350 -76 Q CB 29.110 -76 Q CG 34.280 -76 Q N 116.320 -76 Q NE2 108.690 -77 N H 7.090 -77 N HA 4.960 -77 N HB2 2.890 -77 N HB3 2.600 -77 N CA 53.210 -77 N CB 39.180 -77 N N 112.410 -78 N H 7.840 -78 N HA 4.810 -78 N HB2 3.190 -78 N HB3 2.820 -78 N CA 54.590 -78 N CB 36.790 -78 N N 114.680 -79 K H 8.880 -79 K HA 4.800 -79 K HB2 2.240 -79 K HG2 1.410 -79 K HG3 1.330 -79 K HD2 1.660 -79 K HD3 1.400 -79 K HE2 2.930 -79 K HE3 2.900 -79 K CA 54.630 -79 K CB 35.410 -79 K CG 24.890 -79 K CD 29.080 -79 K CE 42.140 -79 K N 114.160 -80 T H 7.980 -80 T HA 3.840 -80 T HB 4.190 -80 T HG2 1.290 -80 T CA 67.530 -80 T CB 68.250 -80 T CG2 22.320 -80 T N 116.770 -81 E H 8.510 -81 E HA 4.250 -81 E HB2 2.100 -81 E HG2 2.370 -81 E HG3 2.260 -81 E CA 60.120 -81 E CB 28.930 -81 E CG 36.640 -81 E N 121.310 -82 V H 7.870 -82 V HA 4.040 -82 V HB 2.230 -82 V HG1 1.210 -82 V HG2 1.220 -82 V CA 65.310 -82 V CB 31.880 -82 V CG1 21.030 -82 V CG2 22.360 -82 V N 118.480 -83 W H 8.920 -83 W HA 4.460 -83 W HB2 3.730 -83 W HB3 3.350 -83 W HD1 7.320 -83 W HE1 10.380 -83 W HE3 7.350 -83 W HZ2 7.150 -83 W HZ3 6.980 -83 W HH2 6.530 -83 W CA 61.790 -83 W CB 29.320 -83 W CD1 127.060 -83 W CZ2 113.760 -83 W CH2 123.360 -83 W N 125.050 -83 W NE1 129.360 -84 E H 8.040 -84 E HA 3.920 -84 E HB2 2.280 -84 E HB3 2.200 -84 E HG2 2.530 -84 E HG3 2.470 -84 E CA 59.340 -84 E CB 29.820 -84 E CG 36.030 -84 E N 115.860 -85 R H 8.500 -85 R HA 4.230 -85 R HB2 1.890 -85 R HG2 1.790 -85 R HG3 1.760 -85 R HD2 3.210 -85 R CA 58.170 -85 R CB 31.440 -85 R CG 27.450 -85 R CD 43.290 -85 R N 115.130 -86 S H 8.120 -86 S HA 4.770 -86 S HB2 3.810 -86 S HB3 3.710 -86 S CA 59.650 -86 S CB 65.560 -86 S N 111.100 -87 L H 8.290 -87 L HA 3.960 -87 L HB2 2.110 -87 L HB3 1.680 -87 L HD1 1.280 -87 L HD2 0.990 -87 L CA 58.410 -87 L CB 43.380 -87 L CD1 25.810 -87 L CD2 22.240 -87 L N 118.700 -88 K H 8.690 -88 K HA 2.730 -88 K HB2 0.880 -88 K HB3 0.590 -88 K HG2 1.140 -88 K HD2 1.750 -88 K HE2 3.140 -88 K HE3 2.870 -88 K CA 59.980 -88 K CB 30.800 -88 K CG 23.490 -88 K CD 30.110 -88 K CE 41.400 -88 K N 121.190 -89 E H 7.950 -89 E HA 4.020 -89 E HB2 1.940 -89 E HG2 2.220 -89 E CA 58.710 -89 E CB 29.560 -89 E CG 36.220 -89 E N 116.580 -90 K H 7.140 -90 K HA 4.010 -90 K HG2 1.650 -90 K HG3 1.370 -90 K HD2 1.450 -90 K HE2 2.890 -90 K CA 59.170 -90 K CB 33.010 -90 K CG 25.730 -90 K CD 29.390 -90 K CE 42.080 -90 K N 118.240 -91 W H 8.200 -91 W HA 4.250 -91 W HB2 3.160 -91 W HB3 2.970 -91 W HD1 6.990 -91 W HE1 11.440 -91 W HE3 7.740 -91 W HZ2 7.780 -91 W HZ3 6.880 -91 W HH2 7.050 -91 W CA 61.120 -91 W CB 29.820 -91 W CE3 120.690 -91 W CZ2 113.410 -91 W CZ3 121.660 -91 W CH2 126.030 -91 W N 119.830 -91 W NE1 128.000 -92 N H 8.470 -92 N HA 4.820 -92 N HB2 2.830 -92 N HD21 7.380 -92 N HD22 7.180 -92 N CA 54.710 -92 N CB 38.670 -92 N N 115.640 -92 N ND2 111.120 -93 A H 7.050 -93 A HA 4.460 -93 A HB 1.490 -93 A CA 52.250 -93 A CB 18.760 -93 A N 118.860 -94 K H 7.720 -94 K HA 4.690 -94 K HB2 2.210 -94 K HG2 1.440 -94 K HD2 1.470 -94 K HE2 2.680 -94 K HE3 2.600 -94 K CA 54.220 -94 K CB 34.010 -94 K CG 25.380 -94 K CD 29.130 -94 K CE 42.640 -94 K N 120.740 -95 S H 7.530 -95 S HA 4.400 -95 S HB2 3.630 -95 S HB3 3.220 -95 S CA 59.400 -95 S CB 64.820 -95 S N 114.500 -96 V H 8.250 -96 V HA 4.670 -96 V HB 2.330 -96 V HG1 0.890 -96 V HG2 1.090 -96 V CA 61.620 -96 V CB 32.780 -96 V CG1 21.510 -96 V CG2 21.530 -96 V N 125.770 -97 Y H 9.070 -97 Y HA 5.170 -97 Y HB2 3.080 -97 Y HB3 2.890 -97 Y HD1 7.090 -97 Y HE1 6.800 -97 Y CA 56.930 -97 Y CB 41.160 -97 Y CD1 132.820 -97 Y CE1 118.200 -97 Y N 126.860 -98 V H 8.840 -98 V HA 5.600 -98 V HB 2.010 -98 V HG1 0.920 -98 V HG2 1.000 -98 V CA 59.890 -98 V CB 36.710 -98 V CG1 22.840 -98 V CG2 22.430 -98 V N 118.360 -99 V H 7.920 -99 V HA 4.610 -99 V HB 1.880 -99 V HG1 0.880 -99 V HG2 0.830 -99 V CA 61.300 -99 V CB 34.750 -99 V CG1 21.090 -99 V CG2 23.190 -99 V N 122.210 -100 G H 8.270 -100 G HA2 4.610 -100 G HA3 3.840 -100 G CA 44.610 -100 G N 114.180 -101 N HA 4.420 -101 N HB2 2.830 -101 N CA 56.690 -101 N CB 38.450 -102 A HA 4.240 -102 A HB 1.500 -102 A CA 55.010 -102 A CB 17.490 -103 T H 7.560 -103 T HA 3.350 -103 T HB 4.050 -103 T HG1 4.970 -103 T HG2 0.880 -103 T CA 66.050 -103 T CB 67.290 -103 T CG2 24.380 -103 T N 115.070 -104 A H 8.090 -104 A HA 3.780 -104 A HB 1.470 -104 A CA 55.810 -104 A CB 18.230 -104 A N 121.880 -105 S H 7.900 -105 S HA 4.240 -105 S HB2 3.980 -105 S CA 61.620 -105 S CB 62.850 -105 S N 112.850 -106 L H 7.410 -106 L HA 4.190 -106 L HB2 1.720 -106 L HB3 1.390 -106 L HD1 0.910 -106 L HD2 0.810 -106 L CA 56.910 -106 L CB 41.900 -106 L CD1 26.350 -106 L CD2 22.890 -106 L N 121.250 -107 V H 8.120 -107 V HA 3.310 -107 V HB 2.020 -107 V HG1 0.820 -107 V HG2 0.650 -107 V CA 66.300 -107 V CB 31.580 -107 V CG1 23.620 -107 V CG2 24.770 -107 V N 120.680 -108 S H 7.830 -108 S HA 4.490 -108 S HB2 3.990 -108 S CA 61.160 -108 S CB 62.810 -108 S N 113.260 -109 K H 7.680 -109 K HA 4.080 -109 K HB2 2.010 -109 K HG2 1.600 -109 K HG3 1.410 -109 K HE2 2.950 -109 K CA 59.230 -109 K CB 32.530 -109 K CG 25.130 -109 K CE 41.870 -109 K N 122.920 -110 I H 7.360 -110 I HA 4.610 -110 I HB 2.040 -110 I HG2 0.720 -110 I HD1 0.470 -110 I CA 61.930 -110 I CB 38.060 -110 I CG2 16.710 -110 I CD1 13.570 -110 I N 111.240 -111 G H 7.680 -111 G HA2 4.230 -111 G HA3 3.770 -111 G CA 45.840 -111 G N 106.910 -112 L H 7.280 -112 L HA 4.950 -112 L HB2 1.730 -112 L HB3 1.330 -112 L HD1 0.980 -112 L HD2 0.910 -112 L CA 52.990 -112 L CB 42.390 -112 L CD1 26.360 -112 L CD2 23.450 -112 L N 118.660 -113 D H 8.790 -113 D HA 4.710 -113 D HB2 2.700 -113 D HB3 2.620 -113 D CA 54.220 -113 D CB 41.940 -113 D N 122.310 -114 T H 8.100 -114 T HA 4.650 -114 T HB 4.210 -114 T HG2 1.100 -114 T CA 61.140 -114 T CB 70.780 -114 T CG2 21.940 -114 T N 113.140 -115 E H 8.740 -115 E HA 4.540 -115 E HB2 2.120 -115 E HB3 1.970 -115 E HG2 2.250 -115 E CA 55.950 -115 E CB 31.050 -115 E CG 36.430 -115 E N 123.010 -116 G H 8.290 -116 G HA2 4.220 -116 G HA3 3.590 -116 G CA 44.880 -116 G N 109.070 -117 E H 8.250 -117 E HA 4.180 -117 E HB2 1.860 -117 E HG2 2.120 -117 E HG3 2.050 -117 E CA 56.930 -117 E CB 29.960 -117 E CG 35.680 -117 E N 119.260 -118 T H 8.620 -118 T HA 4.150 -118 T HB 4.110 -118 T HG2 1.110 -118 T CA 63.640 -118 T CB 69.120 -118 T CG2 22.670 -118 T N 117.790 -119 C H 8.290 -119 C HA 4.510 -119 C HB2 2.810 -119 C CA 59.190 -119 C CB 29.820 -119 C N 119.910 -120 G HA2 4.170 -120 G HA3 3.920 -120 G CA 46.330 -121 N H 7.430 -121 N HA 4.740 -121 N HB2 3.170 -121 N CA 52.150 -121 N CB 40.230 -121 N N 112.250 -122 A HA 3.970 -122 A HB 1.520 -122 A CA 55.450 -122 A CB 18.830 -123 E H 8.950 -123 E HA 3.850 -123 E HB2 2.120 -123 E HB3 2.030 -123 E HG2 2.330 -123 E HG3 2.250 -123 E CA 60.630 -123 E CB 28.820 -123 E CG 37.360 -123 E N 119.830 -124 K H 8.430 -124 K HA 4.210 -124 K CA 57.610 -124 K CB 32.110 -124 K N 119.280 -125 L H 8.030 -125 L HA 4.510 -125 L HB2 1.890 -125 L HD1 1.060 -125 L HD2 0.710 -125 L CA 57.920 -125 L CB 41.210 -125 L CD1 23.440 -125 L CD2 26.320 -125 L N 121.420 -126 A H 8.430 -126 A HA 3.700 -126 A HB 1.330 -126 A CA 55.700 -126 A CB 17.750 -126 A N 120.790 -127 E H 7.380 -127 E HA 3.950 -127 E HB2 2.170 -127 E HG2 2.450 -127 E CA 59.170 -127 E CB 29.790 -127 E CG 36.120 -127 E N 121.870 -128 Y H 8.100 -128 Y HA 4.250 -128 Y HB2 3.300 -128 Y HB3 3.240 -128 Y HD1 7.080 -128 Y HE1 6.980 -128 Y CA 61.120 -128 Y CB 39.180 -128 Y CD1 132.870 -128 Y CE1 118.230 -128 Y N 121.780 -129 I H 8.940 -129 I HA 3.160 -129 I HB 1.550 -129 I HG2 0.610 -129 I HD1 0.250 -129 I CA 66.050 -129 I CB 38.200 -129 I CG2 17.370 -129 I CD1 14.590 -129 I N 120.280 -130 C H 8.000 -130 C HA 4.110 -130 C HB2 2.980 -130 C HB3 2.870 -130 C CA 62.660 -130 C CB 26.800 -130 C N 114.960 -131 S H 7.580 -131 S HA 4.430 -131 S HB2 4.020 -131 S HB3 3.970 -131 S CA 59.550 -131 S CB 64.080 -131 S N 113.510 -132 R H 7.370 -132 R HA 4.510 -132 R HB2 1.870 -132 R HB3 1.730 -132 R HG2 1.490 -132 R HD2 2.880 -132 R HD3 2.810 -132 R CA 55.700 -132 R CB 32.530 -132 R CG 26.300 -132 R CD 43.130 -132 R N 120.490 -133 E H 8.330 -133 E HA 4.300 -133 E HB2 2.120 -133 E HB3 2.030 -133 E HG2 2.440 -133 E HG3 2.330 -133 E CA 57.180 -133 E CB 29.910 -133 E CG 36.450 -133 E N 120.400 -134 S H 8.580 -134 S HA 4.580 -134 S HB2 3.980 -134 S HB3 3.870 -134 S CA 58.160 -134 S CB 64.440 -134 S N 119.050 -135 S H 8.910 -135 S HA 4.510 -135 S HB2 4.100 -135 S HB3 3.980 -135 S CA 58.170 -135 S CB 64.060 -135 S N 118.730 -136 A H 8.530 -136 A HA 4.390 -136 A HB 1.470 -136 A CA 52.870 -136 A CB 19.340 -136 A N 125.520 -137 L H 8.030 -137 L HA 4.550 -137 L HD1 0.710 -137 L HD2 0.780 -137 L CA 52.500 -137 L CB 41.810 -137 L CD1 25.750 -137 L CD2 22.350 -137 L N 119.600 -138 P HA 4.180 -138 P HB2 2.100 -138 P HB3 1.910 -138 P HD2 3.890 -138 P HD3 3.690 -138 P CA 62.600 -138 P CB 31.790 -138 P CD 50.280 -139 L H 8.200 -139 L HA 4.620 -139 L HB2 1.770 -139 L HD1 0.900 -139 L HD2 0.850 -139 L CA 54.710 -139 L CB 42.880 -139 L CD1 26.810 -139 L CD2 22.020 -139 L N 123.230 -140 L H 8.820 -140 L HA 4.950 -140 L HD1 0.710 -140 L HD2 0.460 -140 L CA 54.710 -140 L CB 41.710 -140 L CD1 22.310 -140 L CD2 26.250 -140 L N 126.180 -141 F H 9.030 -141 F HA 5.790 -141 F HB2 3.100 -141 F HB3 2.630 -141 F HD1 7.210 -141 F HE1 7.200 -141 F HZ 7.300 -141 F CA 51.510 -141 F CB 41.160 -141 F CD1 131.130 -141 F N 126.410 -142 P HA 5.020 -142 P HB2 1.150 -142 P HD2 4.500 -142 P HD3 3.110 -142 P CA 60.380 -142 P CB 32.040 -142 P CD 50.280 -143 C H 8.910 -143 C HA 4.690 -143 C HB2 2.380 -143 C CA 55.950 -143 C CB 31.610 -143 C N 122.100 -144 G H 7.660 -144 G HA2 3.990 -144 G HA3 2.820 -144 G CA 43.380 -144 G N 106.880 -145 N HA 4.360 -145 N HB2 2.940 -145 N HB3 2.730 -145 N CA 54.460 -145 N CB 38.940 -146 L H 8.740 -146 L HA 3.900 -146 L HB2 1.700 -146 L HB3 1.590 -146 L HD1 0.940 -146 L HD2 0.890 -146 L CA 57.750 -146 L CB 42.080 -146 L CD1 24.980 -146 L CD2 24.170 -146 L N 128.330 -147 K H 8.350 -147 K HA 4.200 -147 K HB2 1.870 -147 K HE2 3.000 -147 K CA 57.920 -147 K CB 32.230 -147 K CE 42.000 -147 K N 117.340 -148 R H 7.740 -148 R HA 4.500 -148 R HB2 2.150 -148 R HB3 1.860 -148 R HG2 1.660 -148 R HG3 1.580 -148 R HD2 3.280 -148 R CA 55.210 -148 R CB 30.870 -148 R CG 27.600 -148 R CD 43.130 -148 R N 115.520 -149 E H 7.430 -149 E HA 4.290 -149 E CA 55.430 -149 E CB 30.610 -149 E N 118.580 -150 I HA 4.450 -150 I HB 2.000 -150 I HG12 1.410 -150 I HG13 1.340 -150 I HG2 0.950 -150 I HD1 0.880 -150 I CA 61.610 -150 I CB 39.650 -150 I CG1 27.380 -150 I CG2 18.680 -150 I CD1 13.910 -151 L H 8.590 -151 L HA 4.040 -151 L HB2 1.540 -151 L HB3 1.280 -151 L HD1 0.630 -151 L HD2 0.330 -151 L CA 59.130 -151 L CB 40.170 -151 L CD1 25.310 -151 L CD2 25.380 -151 L N 122.780 -152 P HA 4.220 -152 P HD2 3.590 -152 P HD3 3.530 -152 P CA 66.790 -152 P CB 30.710 -152 P CD 50.520 -153 K H 7.780 -153 K HA 4.010 -153 K HB2 1.900 -153 K CA 58.980 -153 K CB 32.510 -153 K N 117.570 -154 A H 7.560 -154 A HA 4.130 -154 A HB 1.360 -154 A CA 54.710 -154 A CB 18.370 -154 A N 120.170 -155 L H 8.110 -155 L HA 4.040 -155 L HB2 1.700 -155 L HD1 0.640 -155 L HD2 0.650 -155 L CA 57.380 -155 L CB 39.880 -155 L CD1 25.610 -155 L CD2 23.690 -155 L N 114.960 -156 K H 8.070 -156 K HA 4.100 -156 K HB2 2.010 -156 K HE2 3.010 -156 K CA 59.640 -156 K CB 32.040 -156 K CE 42.060 -156 K N 122.100 -157 D H 8.480 -157 D HA 4.430 -157 D HB2 2.810 -157 D HB3 2.670 -157 D CA 56.780 -157 D CB 40.250 -157 D N 119.800 -158 K H 7.200 -158 K HA 4.450 -158 K HB2 2.200 -158 K HB3 1.810 -158 K HG2 1.550 -158 K HD2 1.720 -158 K HD3 1.680 -158 K HE2 3.010 -158 K CA 54.750 -158 K CB 33.270 -158 K CG 25.180 -158 K CD 28.340 -158 K CE 42.250 -158 K N 116.540 -159 G H 7.990 -159 G HA2 4.090 -159 G HA3 3.820 -159 G CA 46.040 -159 G N 108.310 -160 I H 7.850 -160 I HA 4.140 -160 I HB 1.750 -160 I HG2 0.790 -160 I HD1 0.790 -160 I CA 58.940 -160 I CB 37.460 -160 I CG2 17.250 -160 I CD1 11.950 -160 I N 122.160 -161 A H 8.580 -161 A HA 4.300 -161 A HB 1.340 -161 A CA 52.560 -161 A CB 18.780 -161 A N 130.710 -162 M H 8.370 -162 M HA 5.310 -162 M HB2 2.040 -162 M HB3 1.960 -162 M HG2 2.380 -162 M HG3 2.300 -162 M HE 1.800 -162 M CA 54.960 -162 M CB 36.230 -162 M CG 30.600 -162 M CE 17.740 -162 M N 120.630 -163 E H 9.380 -163 E HA 4.780 -163 E HB2 2.160 -163 E HB3 2.040 -163 E HG2 2.410 -163 E CA 55.320 -163 E CB 32.280 -163 E CG 36.290 -163 E N 126.540 -164 S H 8.680 -164 S HA 5.370 -164 S HB2 3.950 -164 S HB3 3.870 -164 S CA 57.430 -164 S CB 65.070 -164 S N 122.570 -165 I H 8.210 -165 I HA 4.400 -165 I HB 1.670 -165 I HG2 0.520 -165 I HD1 0.720 -165 I CA 58.910 -165 I CB 40.420 -165 I CG2 14.290 -165 I CD1 13.560 -165 I N 121.880 -166 T H 8.510 -166 T HA 4.280 -166 T HB 3.740 -166 T HG2 1.020 -166 T CA 63.340 -166 T CB 69.260 -166 T CG2 21.780 -166 T N 127.670 -167 V H 8.930 -167 V HA 5.290 -167 V HB 2.660 -167 V HG1 0.390 -167 V HG2 0.780 -167 V CA 59.650 -167 V CB 33.270 -167 V CG1 20.830 -167 V CG2 19.040 -167 V N 118.580 -168 Y H 7.430 -168 Y HA 5.600 -168 Y HB2 2.990 -168 Y HB3 2.640 -168 Y HD1 6.640 -168 Y HE1 6.550 -168 Y CA 56.440 -168 Y CB 40.910 -168 Y CD1 132.980 -168 Y CE1 117.650 -168 Y N 115.750 -169 Q H 8.740 -169 Q HA 4.890 -169 Q HB2 2.020 -169 Q HG2 2.220 -169 Q HG3 2.140 -169 Q HE21 7.630 -169 Q HE22 6.690 -169 Q CA 53.740 -169 Q CB 31.610 -169 Q CG 32.280 -169 Q N 113.480 -169 Q NE2 111.350 -170 T H 8.540 -170 T HA 4.830 -170 T HB 4.160 -170 T HG2 1.290 -170 T CA 62.110 -170 T CB 70.000 -170 T CG2 23.180 -170 T N 118.240 -171 V H 8.340 -171 V HA 4.460 -171 V HB 2.080 -171 V HG1 0.730 -171 V HG2 0.440 -171 V CA 58.660 -171 V CB 36.210 -171 V CG1 22.120 -171 V CG2 18.130 -171 V N 119.150 -172 A H 7.700 -172 A HA 3.730 -172 A HB 0.700 -172 A CA 52.250 -172 A CB 18.160 -172 A N 121.990 -173 H H 7.980 -173 H HA 4.100 -173 H HB2 2.440 -173 H HD2 7.180 -173 H HE1 7.820 -173 H CA 56.190 -173 H CB 30.410 -173 H CD2 118.510 -173 H CE1 139.860 -173 H N 124.140 -174 P HA 4.310 -174 P HB2 2.230 -174 P HG2 1.830 -174 P HG3 1.670 -174 P HD2 3.480 -174 P HD3 2.440 -174 P CA 64.580 -174 P CB 31.890 -174 P CG 27.110 -174 P CD 50.520 -175 G H 10.370 -175 G HA2 4.550 -175 G HA3 3.660 -175 G CA 44.850 -175 G N 110.880 -176 I H 7.230 -176 I HA 3.770 -176 I HB 1.790 -176 I HG2 0.980 -176 I HD1 1.240 -176 I CA 66.110 -176 I CB 39.430 -176 I CG2 18.230 -176 I CD1 15.070 -176 I N 119.930 -177 Q H 8.630 -177 Q HA 3.280 -177 Q HB2 1.860 -177 Q HB3 1.330 -177 Q HG2 2.060 -177 Q CA 60.880 -177 Q CB 27.850 -177 Q CG 33.630 -177 Q N 119.480 -178 G H 8.620 -178 G HA2 3.910 -178 G HA3 3.800 -178 G CA 47.070 -178 G N 107.020 -179 N H 8.900 -179 N HA 4.700 -179 N HB2 2.810 -179 N HB3 2.550 -179 N CA 55.700 -179 N CB 37.950 -179 N N 120.590 -180 L H 8.800 -180 L HA 4.200 -180 L HB2 1.890 -180 L HD1 0.930 -180 L HD2 0.890 -180 L CA 58.170 -180 L CB 41.710 -180 L CD1 27.770 -180 L CD2 24.160 -180 L N 122.220 -181 N H 8.740 -181 N HA 4.380 -181 N HB2 3.010 -181 N HB3 2.850 -181 N CA 57.180 -181 N CB 38.690 -181 N N 118.830 -182 S H 8.420 -182 S HA 4.260 -182 S HB2 4.100 -182 S HB3 4.000 -182 S CA 61.630 -182 S CB 62.840 -182 S N 115.510 -183 Y H 8.100 -183 Y HA 4.100 -183 Y HB2 3.220 -183 Y HD1 6.960 -183 Y HE1 6.480 -183 Y CA 62.850 -183 Y CB 38.690 -183 Y CD1 133.020 -183 Y CE1 117.780 -183 Y N 122.120 -184 Y H 9.130 -184 Y HA 4.080 -184 Y HB2 3.220 -184 Y HB3 2.920 -184 Y HD1 7.410 -184 Y HE1 6.570 -184 Y CA 61.620 -184 Y CB 38.450 -184 Y CD1 133.310 -184 Y CE1 117.390 -184 Y N 119.380 -185 S H 8.180 -185 S HA 4.250 -185 S HB2 4.070 -185 S HB3 4.010 -185 S CA 61.580 -185 S CB 63.100 -185 S N 112.690 -186 Q H 7.880 -186 Q HA 4.270 -186 Q HB2 2.030 -186 Q HG2 2.560 -186 Q HG3 2.350 -186 Q CA 57.670 -186 Q CB 30.300 -186 Q CG 34.290 -186 Q N 117.560 -187 Q H 8.600 -187 Q HA 4.250 -187 Q HB2 1.590 -187 Q HB3 0.780 -187 Q HG2 1.900 -187 Q CA 55.700 -187 Q CB 28.340 -187 Q CG 33.020 -187 Q N 115.640 -188 G H 7.300 -188 G HA2 4.100 -188 G HA3 3.780 -188 G CA 43.480 -188 G N 108.280 -189 V H 7.850 -189 V HA 3.540 -189 V HB 1.950 -189 V HG1 1.010 -189 V HG2 1.190 -189 V CA 60.140 -189 V CB 32.280 -189 V CG1 21.230 -189 V CG2 22.010 -189 V N 117.560 -190 P HA 4.420 -190 P HD2 3.480 -190 P HD3 3.210 -190 P CA 62.360 -190 P CB 31.110 -190 P CD 49.780 -191 A H 8.420 -191 A HA 4.290 -191 A HB 1.470 -191 A CA 53.480 -191 A CB 19.470 -191 A N 119.820 -192 S H 7.290 -192 S HA 5.070 -192 S HB2 3.760 -192 S HB3 3.140 -192 S HG 3.710 -192 S CA 55.450 -192 S CB 65.600 -192 S N 106.570 -193 I H 7.070 -193 I HA 4.950 -193 I HB 1.450 -193 I HG2 0.330 -193 I HD1 1.020 -193 I CA 60.630 -193 I CB 41.650 -193 I CG2 17.400 -193 I CD1 14.320 -193 I N 126.970 -194 T H 8.480 -194 T HA 5.010 -194 T HB 3.730 -194 T HG2 0.510 -194 T CA 61.370 -194 T CB 70.490 -194 T CG2 22.240 -194 T N 120.850 -195 F H 8.270 -195 F HA 5.000 -195 F HB2 3.130 -195 F HB3 2.650 -195 F HD1 7.260 -195 F HE1 7.420 -195 F HZ 6.970 -195 F CA 57.670 -195 F CB 42.390 -195 F CE1 132.630 -195 F CZ 128.990 -195 F N 122.440 -196 F H 9.360 -196 F HA 4.530 -196 F HB2 3.320 -196 F HB3 3.140 -196 F HD1 7.250 -196 F HE1 6.530 -196 F HZ 6.250 -196 F CA 58.160 -196 F CB 40.910 -196 F CD1 133.030 -196 F CE1 130.880 -196 F CZ 128.210 -196 F N 120.990 -197 S H 7.880 -197 S HA 4.950 -197 S HB2 4.010 -197 S CA 57.920 -197 S CB 62.850 -197 S N 113.690 -198 P HA 4.020 -198 P CA 65.330 -199 S HA 3.920 -199 S HB2 3.660 -199 S HB3 3.570 -199 S CA 61.860 -199 S CB 62.360 -200 G H 8.220 -200 G HA2 4.520 -200 G HA3 3.650 -200 G CA 47.570 -200 G N 108.950 -201 L H 7.260 -201 L HA 3.880 -201 L HB2 1.890 -201 L HB3 0.830 -201 L HD1 0.100 -201 L HD2 0.420 -201 L CA 58.170 -201 L CB 41.160 -201 L CD1 25.130 -201 L CD2 26.310 -201 L N 121.650 -202 T H 8.000 -202 T HA 3.710 -202 T HB 3.870 -202 T HG2 1.040 -202 T CA 66.570 -202 T CB 68.270 -202 T CG2 21.770 -202 T N 116.660 -203 Y H 8.020 -203 Y HA 4.890 -203 Y HB2 3.400 -203 Y HB3 2.910 -203 Y HD1 7.070 -203 Y HE1 6.660 -203 Y CA 57.180 -203 Y CB 38.200 -203 Y CD1 132.260 -203 Y CE1 117.640 -203 Y N 116.550 -204 S H 7.790 -204 S HA 4.900 -204 S HB2 4.010 -204 S HB3 3.930 -204 S HG 5.010 -204 S CA 60.140 -204 S CB 66.790 -204 S N 110.200 -205 L H 8.570 -205 L HA 4.010 -205 L HD1 0.750 -205 L HD2 0.720 -205 L CA 59.430 -205 L CB 40.910 -205 L CD1 22.480 -205 L CD2 25.770 -205 L N 125.160 -206 K H 8.880 -206 K HA 4.210 -206 K HB2 1.690 -206 K HB3 1.430 -206 K HG2 1.150 -206 K HD2 1.600 -206 K HD3 1.550 -206 K HE2 2.910 -206 K CA 59.150 -206 K CB 31.540 -206 K CG 24.180 -206 K CD 29.110 -206 K CE 41.900 -206 K N 117.340 -207 H H 6.900 -207 H HA 4.640 -207 H HB2 3.130 -207 H HB3 3.030 -207 H HD2 7.060 -207 H HE1 7.800 -207 H CA 57.920 -207 H CB 30.800 -207 H CD2 119.900 -207 H CE1 139.860 -207 H N 116.660 -208 I H 7.990 -208 I HA 3.570 -208 I HB 2.320 -208 I HG2 1.090 -208 I HD1 1.150 -208 I CA 65.070 -208 I CB 38.200 -208 I CG2 16.730 -208 I CD1 14.400 -208 I N 118.850 -209 Q H 9.250 -209 Q HA 4.050 -209 Q HG2 2.420 -209 Q HE21 7.250 -209 Q HE22 6.800 -209 Q CA 59.840 -209 Q CB 28.310 -209 Q CG 33.990 -209 Q N 122.550 -209 Q NE2 110.460 -210 E H 8.120 -210 E HA 4.030 -210 E HB2 2.230 -210 E HB3 2.110 -210 E HG2 2.440 -210 E HG3 2.220 -210 E CA 59.480 -210 E CB 29.750 -210 E CG 36.260 -210 E N 120.640 -211 L H 8.100 -211 L HA 3.990 -211 L HB2 0.970 -211 L HB3 0.390 -211 L HG 1.570 -211 L HD1 0.490 -211 L HD2 0.780 -211 L CA 56.690 -211 L CB 41.650 -211 L CD1 26.320 -211 L CD2 22.840 -211 L N 117.110 -212 S H 7.930 -212 S HA 4.550 -212 S HB2 4.040 -212 S HB3 3.720 -212 S HG 5.450 -212 S CA 60.960 -212 S CB 64.080 -212 S N 110.990 -213 G H 7.630 -213 G HA2 4.020 -213 G HA3 3.750 -213 G CA 46.830 -213 G N 107.380 -214 D HA 4.650 -214 D HB2 2.860 -214 D HB3 2.690 -214 D CA 55.720 -214 D CB 40.170 -215 N H 8.270 -215 N HA 4.940 -215 N HB2 3.120 -215 N HB3 3.030 -215 N CA 54.220 -215 N CB 38.940 -215 N N 114.840 -216 I H 7.530 -216 I HA 4.040 -216 I HB 2.070 -216 I HG2 1.120 -216 I HD1 1.110 -216 I CA 64.190 -216 I CB 39.180 -216 I CG2 16.740 -216 I CD1 15.070 -216 I N 120.740 -217 D H 7.720 -217 D HA 4.640 -217 D HB2 2.790 -217 D CA 55.490 -217 D CB 40.460 -217 D N 118.600 -218 Q H 7.850 -218 Q HA 4.320 -218 Q HB2 2.100 -218 Q HG2 2.440 -218 Q HG3 2.340 -218 Q CA 55.490 -218 Q CB 29.310 -218 Q CG 33.970 -218 Q N 116.430 -219 I H 7.300 -219 I HA 3.470 -219 I HB 1.490 -219 I HG2 -0.120 -219 I HD1 0.870 -219 I CA 62.110 -219 I CB 39.430 -219 I CG2 16.750 -219 I CD1 14.720 -219 I N 121.760 -220 K H 7.960 -220 K HA 4.520 -220 K HG2 1.680 -220 K HD2 1.590 -220 K HE2 3.030 -220 K CA 53.730 -220 K CB 30.410 -220 K CG 25.130 -220 K CD 28.010 -220 K N 123.800 -221 F H 9.570 -221 F HA 5.120 -221 F HB2 3.540 -221 F HB3 3.010 -221 F HD1 7.510 -221 F HE1 7.430 -221 F HZ 7.120 -221 F CA 59.650 -221 F CB 39.920 -221 F CD1 132.200 -221 F CE1 131.690 -221 F CZ 129.210 -221 F N 128.220 -222 A H 9.360 -222 A HA 5.490 -222 A HB 1.180 -222 A CA 49.540 -222 A CB 23.140 -222 A N 126.070 -223 A H 8.470 -223 A HA 5.170 -223 A HB 1.400 -223 A CA 49.290 -223 A CB 23.650 -223 A N 120.740 -224 I H 7.240 -224 I HA 4.060 -224 I HB 0.930 -224 I HG2 0.980 -224 I HD1 0.790 -224 I CA 57.950 -224 I CB 39.430 -224 I CG2 20.520 -224 I CD1 14.260 -224 I N 118.810 -225 G H 6.870 -225 G HA2 4.270 -225 G HA3 3.650 -225 G CA 45.450 -225 G N 103.960 -226 P HA 4.310 -226 P HB2 2.460 -226 P HB3 2.080 -226 P HG2 2.210 -226 P HG3 2.080 -226 P HD2 3.880 -226 P HD3 3.650 -226 P CA 65.330 -226 P CB 32.780 -226 P CG 27.410 -226 P CD 50.520 -227 T HA 3.970 -227 T HB 4.360 -227 T HG2 1.290 -227 T CA 66.790 -227 T CB 67.780 -227 T CG2 22.410 -228 T HA 4.010 -228 T HB 4.010 -228 T HG2 0.980 -228 T CA 67.290 -228 T CB 67.290 -228 T CG2 22.090 -229 A H 8.110 -229 A HA 3.800 -229 A HB 1.510 -229 A CA 55.950 -229 A CB 18.720 -229 A N 124.820 -230 R H 8.180 -230 R HA 3.980 -230 R HB2 1.870 -230 R HG2 1.880 -230 R HG3 1.640 -230 R HD2 3.270 -230 R HD3 3.170 -230 R CA 59.300 -230 R CB 30.190 -230 R CG 28.020 -230 R CD 43.470 -230 R N 117.060 -231 A H 7.280 -231 A HA 4.200 -231 A HB 1.500 -231 A CA 54.710 -231 A CB 17.580 -231 A N 122.570 -232 L H 7.750 -232 L HA 3.580 -232 L HB2 1.720 -232 L HB3 1.460 -232 L HD1 0.760 -232 L HD2 0.650 -232 L CA 59.400 -232 L CB 41.900 -232 L CD1 26.040 -232 L CD2 26.560 -232 L N 119.830 -233 A H 7.910 -233 A HA 4.240 -233 A HB 1.440 -233 A CA 54.710 -233 A CB 17.980 -233 A N 120.860 -234 A H 8.040 -234 A HA 4.160 -234 A HB 1.490 -234 A CA 54.490 -234 A CB 17.950 -234 A N 121.200 -235 Q H 7.290 -235 Q HA 4.300 -235 Q HB2 2.100 -235 Q HG2 2.410 -235 Q HG3 2.080 -235 Q CA 54.470 -235 Q CB 27.910 -235 Q CG 32.850 -235 Q N 114.240 -236 G H 7.850 -236 G HA2 4.080 -236 G HA3 3.690 -236 G CA 45.550 -236 G N 106.460 -237 L H 7.380 -237 L HA 4.730 -237 L HD1 0.290 -237 L HD2 0.500 -237 L CA 51.760 -237 L CB 41.610 -237 L CD1 25.360 -237 L CD2 23.130 -237 L N 122.020 -238 P HA 4.450 -238 P HB2 2.250 -238 P HB3 1.940 -238 P HG2 2.360 -238 P HG3 2.140 -238 P HD2 3.990 -238 P HD3 3.750 -238 P CA 61.970 -238 P CB 31.510 -238 P CG 27.570 -238 P CD 50.520 -239 V H 8.590 -239 V HA 3.990 -239 V HB 2.040 -239 V HG1 0.780 -239 V HG2 0.940 -239 V CA 62.430 -239 V CB 31.830 -239 V CG1 22.550 -239 V CG2 22.360 -239 V N 125.060 -240 S H 9.000 -240 S HA 4.500 -240 S HB2 3.840 -240 S HB3 3.760 -240 S CA 61.440 -240 S CB 63.750 -240 S N 124.030 -241 C H 7.300 -241 C HA 4.650 -241 C HB2 2.760 -241 C HB3 2.490 -241 C CA 57.160 -241 C CB 29.400 -241 C N 116.200 -242 T H 8.540 -242 T HA 4.830 -242 T HB 3.730 -242 T HG2 0.820 -242 T CA 61.370 -242 T CB 69.240 -242 T CG2 20.540 -242 T N 124.220 -243 A H 8.090 -243 A HA 4.000 -243 A HB 1.490 -243 A CA 52.990 -243 A CB 18.230 -243 A N 129.890 -244 E H 9.000 -244 E HA 3.970 -244 E HB2 2.080 -244 E HG2 2.360 -244 E CA 59.240 -244 E CB 30.420 -244 E CG 36.730 -244 E N 123.140 -245 S H 7.490 -245 S HA 4.780 -245 S HB2 3.880 -245 S HB3 3.730 -245 S CA 55.730 -245 S CB 64.690 -245 S N 110.880 -246 P HA 4.990 -246 P HB2 2.510 -246 P HD2 3.760 -246 P CA 62.110 -246 P CB 28.090 -246 P CD 49.540 -247 T H 8.530 -247 T HA 5.020 -247 T HB 4.520 -247 T HG2 1.210 -247 T CA 57.920 -247 T CB 70.740 -247 T CG2 22.020 -247 T N 112.700 -248 P HA 4.030 -248 P HD2 3.740 -248 P HD3 3.550 -248 P CA 65.070 -248 P CB 32.210 -248 P CD 50.280 -249 Q H 8.430 -249 Q HA 3.920 -249 Q HB2 2.120 -249 Q HB3 1.980 -249 Q HG2 2.520 -249 Q HG3 2.480 -249 Q CA 60.140 -249 Q CB 27.710 -249 Q CG 34.300 -249 Q N 115.490 -250 A H 7.820 -250 A HA 4.260 -250 A HB 1.760 -250 A CA 54.670 -250 A CB 19.380 -250 A N 121.870 -251 L H 8.490 -251 L HA 4.120 -251 L HD1 0.780 -251 L HD2 1.080 -251 L CA 58.170 -251 L CB 40.910 -251 L CD1 22.360 -251 L CD2 26.420 -251 L N 120.430 -252 A H 8.340 -252 A HA 3.810 -252 A HB 1.320 -252 A CA 55.910 -252 A CB 18.440 -252 A N 119.720 -253 T H 7.840 -253 T HA 3.670 -253 T HB 4.160 -253 T HG2 1.240 -253 T CA 66.300 -253 T CB 68.770 -253 T CG2 21.770 -253 T N 110.990 -254 G H 7.750 -254 G HA2 4.130 -254 G HA3 3.830 -254 G CA 47.810 -254 G N 108.770 -255 I H 8.800 -255 I HA 3.530 -255 I HB 1.630 -255 I HG12 1.600 -255 I HG13 0.760 -255 I HG2 0.710 -255 I HD1 0.580 -255 I CA 65.390 -255 I CB 37.460 -255 I CG1 29.320 -255 I CG2 18.300 -255 I CD1 12.780 -255 I N 123.500 -256 R H 8.260 -256 R HA 3.790 -256 R HB2 1.870 -256 R HB3 1.740 -256 R HG2 1.730 -256 R HG3 1.590 -256 R HD2 2.870 -256 R HD3 2.860 -256 R CA 60.140 -256 R CB 29.820 -256 R CG 27.080 -256 R CD 43.620 -256 R N 118.810 -257 K H 7.530 -257 K HA 4.010 -257 K HB2 1.940 -257 K HD2 1.710 -257 K HE2 2.980 -257 K CA 59.120 -257 K CB 32.360 -257 K CD 29.270 -257 K N 116.880 -258 A H 7.710 -258 A HA 4.210 -258 A HB 1.350 -258 A CA 54.060 -258 A CB 18.250 -258 A N 120.090 -259 L H 7.850 -259 L HA 4.320 -259 L HB2 1.710 -259 L HD1 0.700 -259 L HD2 0.770 -259 L CA 55.210 -259 L CB 42.140 -259 L CD1 26.240 -259 L CD2 23.240 -259 L N 114.690 -260 Q H 7.780 -260 Q HA 4.600 -260 Q HB2 2.090 -260 Q HG2 2.420 -260 Q CA 54.720 -260 Q CB 28.590 -260 Q CG 33.790 -260 Q N 119.880 -261 P HA 4.430 -261 P HB2 2.290 -261 P HB3 1.780 -261 P HG2 1.980 -261 P HD2 3.640 -261 P CA 64.080 -261 P CB 31.910 -261 P CG 27.530 -261 P CD 50.770 -262 H HA 4.660 -262 H HB2 3.230 -262 H HB3 3.110 -262 H HD2 7.060 -262 H CA 56.440 -262 H CB 30.800 -262 H CD2 120.310 -263 G HA2 4.060 -263 G HA3 3.950 -263 G CA 45.390 -264 C HA 4.590 -264 C HB2 2.950 -264 C CA 58.710 -264 C CB 28.250 -265 C H 8.080 -265 C HA 4.400 -265 C HB2 2.970 -265 C CA 59.540 -265 C CB 28.980 -265 C N 125.180 - -S2 -5 0.85968470566 L -6 0.903173762317 L -13 0.770990070854 D -58 0.88436308245 G -70 0.892488586322 A -78 0.79341048752 N -99 0.843226150602 V -135 0.462316161167 S -140 0.855786805436 L -184 0.885009292412 Y -187 0.7636835894 Q -196 0.535598127556 F -223 0.945814771689 A -228 0.946193839872 T -234 0.799202092606 A -265 0.792289028076 C - -pH -7.45 diff --git a/train_model/shifts/A066_bmr15501.tab b/train_model/shifts/A066_bmr15501.tab deleted file mode 100644 index 433d414..0000000 --- a/train_model/shifts/A066_bmr15501.tab +++ /dev/null @@ -1,1307 +0,0 @@ -DATA SEQUENCE MFEARLVQGSILKKVLEALKDLINEACWDISSGVNLQSMDSSHVSLVQLTLRSEGFDTYRCDRNLAMGVNLTSMSKILKCAGNEDIITLRAEDNADTLALVFEAPNQEKVSDYEMKLMDLDVEQLGIPEQEYSCVVKMPSGEFARICRDLSHIGDAVVISCAKDGVKFSASGELGNGNIKLSQTNVDKEEEAVTIEMNEPVQLTFALRYLNFFTKAPLSSTVTLSMSADVPLVVEYKIADMGHLKYYLAPKIEDEEGS - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 M H 8.600 -1 M C 174.160 -1 M CA 56.360 -1 M CB 33.810 -1 M N 122.050 -2 F H 8.020 -2 F C 173.430 -2 F CA 54.650 -2 F CB 41.700 -2 F N 120.280 -3 E H 8.100 -3 E C 173.070 -3 E CA 55.070 -3 E CB 33.050 -3 E N 126.860 -4 A H 8.370 -4 A C 174.300 -4 A CA 50.740 -4 A CB 22.210 -4 A N 128.500 -5 R H 8.590 -5 R C 174.010 -5 R CA 55.280 -5 R CB 33.950 -5 R N 124.220 -6 L H 9.670 -6 L C 174.860 -6 L CA 53.300 -6 L N 130.120 -7 V H 8.880 -7 V C 176.980 -7 V CA 65.910 -7 V CB 30.720 -7 V N 126.270 -8 Q H 7.920 -8 Q HE21 7.380 -8 Q HE22 6.760 -8 Q C 176.490 -8 Q CA 53.690 -8 Q CB 26.330 -8 Q CD 181.020 -8 Q CG 33.820 -8 Q N 118.590 -8 Q NE2 112.310 -9 G H 8.050 -9 G C 175.460 -9 G CA 47.940 -9 G N 111.060 -10 S H 8.380 -10 S C 176.260 -10 S CA 60.970 -10 S CB 62.380 -10 S N 114.080 -11 I H 7.810 -11 I C 178.030 -11 I CA 65.420 -11 I CB 37.720 -11 I N 121.460 -12 L H 7.210 -12 L C 178.620 -12 L CA 57.470 -12 L CB 41.570 -12 L N 117.130 -13 K H 7.080 -13 K C 178.790 -13 K CA 60.560 -13 K CB 31.020 -13 K N 116.330 -14 K H 7.940 -14 K C 180.220 -14 K CA 59.450 -14 K CB 32.850 -14 K N 117.250 -15 V H 8.280 -15 V C 176.870 -15 V CA 66.950 -15 V CB 31.150 -15 V N 120.260 -16 L H 7.750 -16 L C 180.190 -16 L CA 56.130 -16 L CB 38.660 -16 L N 120.090 -17 E H 7.830 -17 E C 178.020 -17 E CA 59.200 -17 E CB 29.150 -17 E N 117.780 -18 A H 7.420 -18 A C 178.560 -18 A CA 53.600 -18 A CB 17.030 -18 A N 118.710 -19 L H 7.520 -19 L C 178.790 -19 L CA 56.360 -19 L CB 44.850 -19 L N 117.450 -20 K H 7.750 -20 K C 175.920 -20 K CA 59.430 -20 K CB 30.940 -20 K N 116.490 -21 D H 8.650 -21 D C 175.670 -21 D CA 56.000 -21 D CB 40.590 -21 D N 118.830 -22 L H 7.530 -22 L C 175.310 -22 L CA 55.900 -22 L CB 44.720 -22 L N 119.730 -23 I H 7.790 -23 I C 173.320 -23 I CA 59.050 -23 I CB 40.010 -23 I N 116.760 -24 N H 8.470 -24 N HD21 7.650 -24 N HD22 6.860 -24 N C 175.370 -24 N CA 55.120 -24 N CB 39.400 -24 N CG 176.840 -24 N N 120.180 -24 N ND2 113.980 -25 E H 7.690 -25 E C 173.850 -25 E CA 55.020 -25 E CB 31.500 -25 E N 116.970 -26 A H 8.630 -26 A C 174.480 -26 A CA 51.400 -26 A CB 22.800 -26 A N 121.130 -27 C H 8.860 -27 C C 174.550 -27 C CA 57.700 -27 C CB 27.740 -27 C N 120.120 -28 W H 9.440 -28 W HE1 9.670 -28 W C 174.160 -28 W CA 56.730 -28 W CB 28.310 -28 W N 129.290 -28 W NE1 130.820 -29 D H 9.080 -30 I H 8.910 -30 I C 174.330 -30 I CA 60.940 -31 S H 8.780 -31 S C 177.150 -31 S CA 57.680 -31 S N 120.960 -33 S C 175.350 -33 S CA 58.980 -34 G H 7.610 -34 G C 170.750 -34 G CA 44.630 -34 G N 111.120 -35 V H 8.810 -35 V C 174.140 -35 V CA 61.250 -35 V CB 34.040 -35 V N 119.640 -36 N H 8.940 -36 N HD21 7.590 -36 N HD22 6.550 -36 N C 173.170 -36 N CA 51.850 -36 N CB 43.480 -36 N CG 176.850 -36 N N 124.660 -36 N ND2 114.650 -37 L H 8.710 -37 L C 174.640 -37 L CA 55.230 -37 L CB 44.790 -37 L N 123.420 -38 Q H 8.850 -38 Q HE21 7.400 -38 Q HE22 6.750 -38 Q C 174.280 -38 Q CA 54.730 -38 Q CB 31.040 -38 Q CD 180.050 -38 Q CG 34.130 -38 Q N 125.750 -38 Q NE2 111.810 -39 S H 8.440 -39 S C 173.550 -39 S CA 57.820 -39 S CB 65.570 -39 S N 116.320 -40 M H 8.730 -40 M C 177.600 -40 M CA 55.070 -40 M CB 34.300 -40 M N 122.870 -41 D H 8.630 -41 D C 177.300 -41 D CA 53.970 -41 D CB 41.990 -41 D N 120.440 -42 S H 9.000 -42 S C 175.480 -42 S CA 62.080 -42 S CB 62.930 -42 S N 116.000 -43 S H 8.240 -43 S C 173.740 -43 S CA 59.140 -43 S CB 63.980 -43 S N 116.060 -44 H H 8.340 -44 H C 173.680 -44 H CA 57.580 -44 H CB 26.720 -44 H N 117.660 -45 V H 8.870 -45 V C 175.590 -45 V CA 64.540 -45 V CB 33.340 -45 V N 119.400 -46 S H 9.040 -46 S C 172.270 -46 S CA 57.420 -46 S CB 67.430 -46 S N 117.970 -47 L H 8.160 -47 L C 174.390 -47 L CA 54.250 -47 L CB 44.860 -47 L N 122.860 -48 V H 8.800 -48 V C 173.890 -48 V CA 60.160 -48 V CB 34.250 -48 V N 122.630 -49 Q H 9.100 -49 Q HE21 7.260 -49 Q HE22 6.990 -49 Q C 173.210 -49 Q CA 54.900 -49 Q CB 32.790 -49 Q CD 180.140 -49 Q CG 34.800 -49 Q N 124.830 -49 Q NE2 114.280 -50 L H 9.290 -50 L C 174.940 -50 L CA 53.290 -50 L CB 45.130 -50 L N 129.000 -51 T H 8.340 -51 T C 172.720 -51 T CA 61.680 -51 T N 122.330 -52 L H 8.710 -52 L C 175.470 -52 L CA 53.320 -52 L CB 42.740 -52 L N 124.670 -53 R H 9.040 -53 R C 178.260 -53 R CA 57.220 -53 R N 123.320 -54 S H 8.050 -54 S C 177.020 -54 S CA 61.410 -54 S N 117.980 -55 E H 8.850 -55 E C 177.160 -55 E CA 58.880 -55 E CB 28.040 -55 E N 119.400 -56 G H 8.060 -56 G C 174.310 -56 G CA 45.620 -56 G N 105.370 -57 F H 7.580 -57 F C 175.250 -57 F CA 58.180 -57 F CB 39.500 -57 F N 118.210 -58 D H 8.690 -58 D C 177.350 -58 D CA 57.880 -58 D CB 43.020 -58 D N 123.910 -59 T H 7.640 -59 T C 172.660 -59 T CA 61.920 -59 T CB 71.540 -59 T N 108.480 -60 Y H 8.620 -60 Y C 173.170 -60 Y CA 59.510 -60 Y CB 41.840 -60 Y N 125.480 -61 R H 8.420 -61 R C 173.740 -61 R CA 55.220 -61 R CB 32.470 -61 R N 130.410 -62 C H 8.950 -62 C C 173.730 -62 C CA 59.240 -62 C CB 27.700 -62 C N 125.630 -63 D H 8.770 -63 D C 175.900 -63 D CA 57.070 -63 D CB 41.690 -63 D N 128.240 -64 R H 7.700 -64 R C 173.100 -64 R CA 54.760 -64 R CB 32.160 -64 R N 116.540 -65 N H 8.150 -65 N HD21 7.470 -65 N HD22 6.950 -65 N C 174.950 -65 N CA 54.240 -65 N CB 37.760 -65 N CG 176.970 -65 N N 118.980 -65 N ND2 112.950 -66 L H 8.710 -66 L C 174.020 -66 L CA 54.470 -66 L N 122.850 -67 A H 8.260 -67 A C 176.580 -67 A CA 50.680 -67 A CB 19.740 -67 A N 126.690 -68 M H 8.690 -68 M C 174.760 -68 M CA 54.770 -68 M CB 35.610 -68 M N 121.630 -69 G H 9.250 -69 G C 172.560 -69 G CA 46.040 -69 G N 115.810 -70 V H 8.660 -70 V C 174.220 -70 V CA 60.660 -70 V N 123.210 -71 N H 8.540 -71 N C 176.040 -72 L H 8.780 -72 L C 179.180 -72 L CA 58.820 -72 L CB 40.040 -72 L N 127.510 -73 T H 8.260 -73 T C 175.200 -73 T CA 67.620 -73 T N 118.840 -74 S C 175.160 -75 M H 8.170 -75 M C 177.660 -75 M CA 60.150 -75 M CB 32.220 -75 M N 119.750 -76 S H 8.380 -76 S C 176.030 -76 S CA 61.610 -76 S CB 62.580 -76 S N 113.200 -77 K H 7.500 -77 K C 177.780 -77 K CA 60.060 -77 K CB 31.860 -77 K N 120.890 -78 I H 7.190 -78 I C 178.810 -78 I CA 64.560 -78 I CB 36.840 -78 I N 116.480 -79 L H 8.080 -79 L C 179.000 -79 L CA 57.100 -79 L CB 40.160 -79 L N 118.820 -80 K H 7.510 -80 K C 177.810 -80 K CA 58.680 -80 K N 118.870 -81 C H 7.580 -81 C C 174.420 -81 C CA 59.350 -81 C CB 26.670 -82 A H 7.050 -82 A C 178.360 -82 A CA 51.360 -82 A CB 16.660 -82 A N 123.700 -83 G H 9.000 -83 G C 175.200 -83 G CA 44.760 -83 G N 112.600 -84 N C 176.330 -84 N CA 55.820 -84 N CB 42.250 -85 E H 8.600 -85 E C 175.820 -85 E CA 55.480 -85 E CB 29.260 -85 E N 116.560 -86 D H 6.870 -86 D C 176.160 -86 D CA 55.810 -86 D CB 40.000 -86 D N 120.860 -87 I H 8.520 -87 I C 177.800 -87 I CA 61.500 -87 I CB 39.210 -87 I N 121.550 -88 I H 8.600 -88 I C 174.680 -88 I CA 61.140 -88 I CB 40.550 -88 I N 127.830 -89 T H 9.440 -89 T C 173.310 -89 T CA 61.640 -89 T CB 70.260 -89 T N 124.690 -90 L H 8.910 -90 L C 175.550 -90 L CA 53.350 -90 L CB 44.060 -90 L N 125.410 -91 R H 8.830 -91 R C 174.200 -91 R CA 55.160 -91 R CB 34.260 -91 R N 119.400 -92 A H 8.760 -92 A C 175.980 -92 A CA 51.520 -92 A CB 22.790 -92 A N 123.550 -93 E H 8.820 -93 E C 175.980 -93 E CA 55.290 -93 E CB 31.510 -93 E N 121.430 -94 D H 8.500 -94 D C 176.660 -94 D CA 55.680 -94 D CB 40.920 -94 D N 120.000 -95 N H 8.420 -95 N HD21 7.490 -95 N HD22 6.710 -95 N C 174.560 -95 N CA 54.180 -95 N CB 37.610 -95 N CG 178.260 -95 N N 118.000 -95 N ND2 113.930 -96 A H 7.620 -96 A C 177.030 -96 A CA 52.840 -96 A CB 20.120 -96 A N 120.190 -97 D H 8.400 -97 D C 175.760 -97 D CA 54.250 -97 D CB 41.000 -97 D N 117.440 -98 T H 7.320 -98 T C 172.640 -98 T CA 59.920 -98 T CB 72.880 -98 T N 109.260 -99 L H 8.650 -99 L C 173.960 -99 L CA 53.610 -99 L CB 45.270 -99 L N 123.190 -100 A H 8.880 -100 A C 176.120 -100 A CA 50.740 -100 A CB 19.890 -100 A N 128.860 -101 L H 8.780 -101 L C 174.850 -101 L CA 54.710 -101 L CB 44.320 -101 L N 120.690 -102 V H 8.980 -102 V C 175.910 -102 V CA 60.770 -102 V CB 33.870 -102 V N 122.380 -103 F H 9.310 -103 F C 175.530 -103 F CA 52.080 -103 F CB 38.900 -104 E H 9.480 -104 E C 174.380 -104 E CA 55.360 -104 E CB 32.800 -104 E N 126.300 -105 A H 7.780 -105 A C 177.510 -105 A CA 50.630 -105 A CB 18.980 -105 A N 127.680 -106 P C 177.590 -106 P CA 65.000 -106 P CB 31.250 -107 N H 8.220 -107 N HD21 7.600 -107 N HD22 6.800 -107 N C 174.880 -107 N CA 53.280 -107 N CB 37.900 -107 N CG 178.140 -107 N N 113.860 -107 N ND2 113.740 -108 Q H 7.970 -108 Q HE21 7.520 -108 Q HE22 6.800 -108 Q C 175.660 -108 Q CA 56.470 -108 Q CB 28.500 -108 Q CD 180.730 -108 Q CG 34.130 -108 Q N 113.680 -108 Q NE2 112.650 -109 E H 8.690 -109 E C 175.330 -109 E CA 56.960 -109 E CB 29.750 -109 E N 120.190 -110 K H 7.320 -110 K C 174.770 -110 K CA 55.770 -110 K CB 35.400 -110 K N 121.330 -111 V H 8.500 -111 V C 174.780 -111 V CA 61.610 -111 V CB 35.010 -111 V N 125.700 -112 S H 8.910 -112 S C 171.190 -112 S CA 56.750 -112 S CB 62.340 -112 S N 123.040 -113 D H 9.100 -113 D C 173.230 -113 D CA 53.230 -113 D CB 44.100 -113 D N 123.150 -114 Y H 9.130 -114 Y C 175.320 -114 Y CA 56.880 -114 Y CB 42.790 -114 Y N 120.740 -115 E H 8.790 -115 E C 174.650 -115 E CA 55.310 -115 E CB 32.270 -115 E N 121.790 -116 M H 9.020 -116 M C 175.000 -116 M CA 53.980 -116 M CB 35.590 -116 M N 122.590 -117 K H 8.200 -117 K C 176.580 -117 K CA 57.380 -117 K CB 32.290 -118 L H 7.910 -118 L C 176.550 -118 L CA 53.870 -118 L CB 42.320 -118 L N 123.070 -119 M H 8.530 -119 M C 174.790 -119 M CA 54.130 -119 M CB 35.570 -119 M N 117.760 -120 D C 174.940 -120 D CA 53.920 -120 D CB 40.320 -121 L H 7.940 -121 L C 175.390 -121 L CA 53.630 -121 L CB 44.840 -121 L N 124.470 -122 D H 8.260 -122 D C 175.640 -122 D CA 53.610 -122 D CB 41.690 -122 D N 122.100 -123 V H 8.110 -123 V C 175.850 -123 V CA 61.920 -123 V CB 32.990 -123 V N 120.400 -124 E H 8.430 -124 E C 175.820 -124 E CA 55.660 -124 E N 126.240 -125 Q H 8.490 -125 Q HE21 7.380 -125 Q HE22 6.740 -125 Q C 175.410 -125 Q CA 55.440 -125 Q CB 28.430 -125 Q CD 180.580 -125 Q CG 33.390 -125 Q N 123.250 -125 Q NE2 113.150 -126 L H 8.150 -126 L C 176.570 -126 L CA 50.640 -126 L CB 43.180 -127 G H 8.220 -127 G C 172.880 -127 G CA 45.140 -127 G N 109.550 -128 I H 7.960 -128 I C 174.480 -128 I CA 57.770 -128 I CB 38.310 -128 I N 123.710 -129 P C 176.480 -129 P CA 62.800 -129 P CB 31.690 -130 E H 8.240 -130 E C 175.650 -130 E CA 56.510 -130 E CB 29.820 -130 E N 121.960 -131 Q H 7.750 -131 Q HE21 7.080 -131 Q HE22 6.790 -131 Q C 173.710 -131 Q CA 54.390 -131 Q CB 31.190 -131 Q CD 180.370 -131 Q CG 32.440 -131 Q N 120.860 -131 Q NE2 111.780 -132 E H 7.860 -132 E C 176.060 -132 E CA 55.440 -132 E CB 29.930 -132 E N 120.210 -133 Y H 8.380 -133 Y C 176.160 -133 Y CA 59.940 -133 Y CB 39.530 -133 Y N 122.120 -134 S H 8.790 -134 S C 174.490 -134 S CA 59.960 -134 S CB 63.810 -134 S N 119.310 -135 C H 8.540 -135 C C 172.160 -135 C CA 58.380 -135 C CB 30.910 -135 C N 118.690 -136 V H 8.720 -136 V C 175.430 -136 V CA 61.500 -136 V CB 34.540 -136 V N 125.650 -137 V H 9.410 -137 V C 173.610 -137 V CA 60.460 -137 V CB 34.400 -138 K H 8.860 -138 K CA 55.040 -138 K CB 33.700 -138 K N 128.490 -139 M H 8.610 -139 M C 171.880 -139 M CA 53.600 -139 M N 118.680 -140 P C 179.420 -140 P CA 61.110 -140 P CB 32.090 -141 S H 8.990 -141 S CA 63.010 -141 S CB 62.150 -141 S N 124.230 -142 G H 9.350 -142 G C 176.280 -142 G CA 46.680 -142 G N 112.660 -143 E H 6.910 -143 E C 177.580 -143 E CA 57.720 -143 E CB 29.330 -143 E N 121.430 -144 F H 7.430 -144 F C 177.590 -144 F CA 60.950 -144 F CB 39.160 -144 F N 118.950 -145 A H 7.850 -145 A C 179.850 -145 A CA 55.280 -145 A CB 17.390 -145 A N 118.020 -146 R H 7.610 -146 R C 176.830 -146 R CA 59.180 -146 R CB 29.380 -146 R N 119.400 -147 I H 7.920 -147 I C 177.430 -147 I CA 65.730 -147 I CB 38.010 -147 I N 119.380 -148 C H 7.150 -148 C C 177.010 -148 C CA 64.240 -148 C CB 25.570 -148 C N 114.030 -149 R H 7.550 -149 R C 179.230 -149 R CA 58.780 -149 R CB 29.350 -149 R N 120.860 -150 D H 8.950 -150 D C 178.970 -150 D CA 57.670 -150 D CB 39.260 -150 D N 123.490 -151 L H 8.150 -151 L C 179.210 -151 L CA 57.390 -151 L CB 40.130 -151 L N 114.830 -152 S H 7.310 -152 S C 175.540 -152 S CA 60.990 -152 S N 114.490 -153 H H 7.460 -153 H C 175.240 -153 H CA 58.340 -153 H CB 29.790 -153 H N 118.190 -154 I H 7.630 -154 I C 175.860 -154 I CA 60.490 -154 I CB 37.210 -154 I N 116.780 -155 G H 7.660 -155 G C 171.290 -155 G CA 45.470 -155 G N 103.700 -156 D H 8.150 -156 D C 176.730 -156 D CA 54.190 -156 D CB 41.860 -156 D N 113.700 -157 A H 7.970 -157 A C 175.000 -157 A CA 50.880 -157 A CB 21.150 -157 A N 124.990 -158 V H 9.330 -158 V C 172.300 -158 V CA 57.230 -158 V CB 34.930 -158 V N 119.860 -159 V H 9.500 -159 V C 177.140 -159 V CA 61.000 -159 V CB 31.850 -159 V N 128.680 -160 I H 9.660 -160 I C 174.770 -160 I CA 61.140 -160 I CB 38.440 -160 I N 130.220 -161 S H 8.960 -161 S C 173.700 -161 S CA 55.980 -161 S CB 64.580 -162 C H 8.650 -162 C C 172.130 -162 C CA 58.730 -162 C CB 30.280 -162 C N 124.130 -163 A H 8.410 -163 A C 176.350 -163 A CA 51.100 -163 A N 129.040 -164 K C 176.870 -164 K CA 59.260 -164 K CB 31.820 -165 D H 8.110 -165 D C 176.460 -165 D CA 53.550 -165 D CB 40.410 -165 D N 111.520 -166 G H 7.500 -166 G C 170.760 -166 G CA 45.880 -166 G N 107.830 -167 V H 8.520 -167 V C 171.980 -167 V CA 59.140 -167 V CB 34.140 -167 V N 118.970 -168 K H 8.730 -168 K C 173.800 -168 K CA 54.410 -168 K CB 35.560 -168 K N 128.130 -169 F H 9.340 -169 F C 175.580 -169 F CA 55.770 -169 F CB 41.670 -169 F N 123.640 -170 S H 9.140 -170 S C 172.270 -170 S CA 57.550 -170 S N 117.890 -171 A H 8.940 -171 A C 175.700 -171 A CA 51.760 -171 A CB 24.130 -172 S H 8.840 -172 S C 172.810 -172 S CA 57.620 -172 S CB 65.860 -172 S N 114.930 -173 G H 8.420 -173 G C 174.560 -173 G CA 45.580 -173 G N 111.210 -174 E C 178.610 -174 E CA 59.360 -174 E CB 29.340 -175 L H 8.720 -175 L C 177.360 -175 L CA 56.510 -175 L N 115.550 -176 G H 7.410 -176 G C 171.260 -176 G CA 44.630 -176 G N 105.250 -177 N H 8.460 -177 N HD21 7.550 -177 N HD22 6.920 -177 N C 173.950 -177 N CA 52.280 -177 N CB 42.190 -177 N CG 176.550 -177 N N 116.300 -177 N ND2 115.640 -178 G H 8.790 -178 G C 171.410 -178 G CA 46.650 -178 G N 106.180 -179 N H 8.400 -179 N HD21 7.730 -179 N HD22 6.640 -179 N C 173.130 -179 N CA 52.860 -179 N CB 43.070 -179 N CG 177.260 -179 N N 119.160 -179 N ND2 118.160 -180 I H 9.560 -180 I C 174.310 -180 I CA 61.580 -180 I CB 41.150 -180 I N 123.560 -181 K H 8.980 -181 K C 175.220 -181 K CA 55.270 -181 K CB 34.240 -181 K N 127.580 -182 L H 9.070 -182 L C 176.100 -182 L CA 53.810 -182 L CB 43.540 -182 L N 126.690 -183 S H 7.960 -184 Q H 8.100 -184 Q HE21 7.550 -184 Q HE22 6.730 -184 Q C 176.580 -184 Q CA 56.760 -184 Q CB 28.810 -184 Q CD 180.110 -184 Q CG 34.000 -184 Q NE2 111.860 -185 T H 8.800 -185 T C 174.860 -185 T CA 61.740 -185 T CB 70.260 -185 T N 119.790 -187 N HD21 7.530 -187 N HD22 6.820 -187 N C 174.740 -187 N CA 53.320 -187 N CB 38.440 -187 N CG 177.600 -187 N ND2 113.760 -188 V H 7.980 -188 V C 175.860 -188 V CA 62.270 -188 V CB 32.230 -188 V N 118.980 -189 D H 8.370 -189 D C 176.020 -189 D CA 55.250 -189 D CB 41.130 -189 D N 122.870 -190 K H 7.650 -190 K C 176.970 -190 K CA 55.400 -190 K CB 32.350 -190 K N 119.180 -191 E H 8.660 -191 E C 177.830 -191 E CA 59.220 -191 E CB 29.200 -191 E N 124.800 -192 E H 9.070 -192 E C 176.430 -192 E CA 58.180 -192 E CB 28.590 -192 E N 116.800 -193 E H 7.750 -193 E C 175.200 -193 E CA 55.930 -193 E CB 30.360 -193 E N 117.610 -194 A H 7.320 -194 A C 176.840 -194 A CA 52.460 -194 A CB 20.260 -194 A N 122.390 -195 V H 8.390 -195 V C 176.230 -195 V CA 61.700 -195 V CB 32.610 -195 V N 121.350 -196 T H 9.010 -196 T C 172.990 -196 T CA 60.730 -196 T CB 71.370 -196 T N 119.680 -197 I H 8.540 -197 I C 174.940 -197 I CA 60.810 -197 I CB 41.100 -197 I N 124.490 -198 E H 8.920 -198 E C 174.590 -198 E CA 55.110 -198 E CB 30.250 -198 E N 129.210 -199 M H 8.760 -199 M C 174.330 -199 M CA 54.720 -199 M CB 35.360 -200 N H 8.950 -200 N HD21 7.440 -200 N HD22 7.000 -200 N C 175.000 -200 N CA 54.590 -200 N CB 39.640 -200 N CG 176.570 -200 N N 122.310 -200 N ND2 114.650 -201 E H 7.550 -201 E C 172.010 -201 E CA 54.170 -201 E CB 30.790 -201 E N 118.450 -202 P C 176.410 -202 P CA 63.590 -202 P CB 32.160 -203 V H 7.200 -203 V C 173.780 -203 V CA 60.300 -203 V CB 35.710 -203 V N 115.110 -204 Q H 8.220 -204 Q HE21 7.360 -204 Q HE22 6.630 -204 Q C 174.220 -204 Q CA 55.560 -204 Q CB 31.520 -204 Q CD 180.970 -204 Q CG 34.010 -204 Q N 124.360 -204 Q NE2 112.720 -205 L H 8.590 -205 L C 173.880 -205 L CA 54.050 -205 L CB 49.300 -205 L N 127.140 -206 T H 7.970 -206 T CA 61.730 -206 T CB 69.610 -206 T N 116.540 -207 F H 9.200 -207 F C 175.130 -207 F CA 56.850 -207 F CB 44.400 -208 A H 8.880 -208 A C 177.810 -208 A CA 52.570 -208 A CB 18.800 -208 A N 123.410 -209 L H 8.110 -209 L CA 58.160 -209 L CB 41.670 -209 L N 126.700 -210 R C 177.610 -210 R CA 60.380 -210 R CB 29.250 -211 Y H 6.260 -211 Y C 176.800 -211 Y CA 61.680 -211 Y CB 39.270 -211 Y N 112.600 -212 L H 6.560 -212 L C 177.770 -212 L CA 58.610 -212 L CB 39.890 -212 L N 116.840 -213 N H 7.630 -213 N HD21 6.840 -213 N HD22 6.130 -213 N C 178.170 -213 N CA 55.860 -213 N CB 38.260 -213 N CG 175.870 -213 N N 111.240 -213 N ND2 111.600 -214 F H 7.110 -214 F C 179.760 -214 F CA 60.080 -214 F CB 37.870 -214 F N 118.160 -215 F H 7.800 -215 F C 177.060 -215 F CA 56.440 -215 F CB 36.190 -215 F N 122.380 -216 T H 7.740 -217 K H 7.800 -217 K C 177.020 -217 K CA 58.530 -217 K CB 31.280 -218 A H 7.940 -218 A C 175.490 -218 A CA 52.860 -218 A CB 17.830 -218 A N 119.630 -220 P C 177.490 -220 P CA 65.030 -221 L H 8.350 -221 L C 176.810 -221 L CA 56.950 -221 L CB 42.390 -221 L N 115.730 -222 S H 7.430 -222 S C 174.710 -222 S CA 57.340 -222 S CB 65.760 -222 S N 108.490 -223 S C 175.660 -223 S CA 60.520 -224 T H 7.970 -224 T C 172.280 -224 T CA 60.910 -224 T CB 72.190 -224 T N 114.730 -225 V H 9.130 -225 V C 172.010 -225 V CA 59.260 -225 V CB 35.200 -225 V N 123.490 -226 T H 7.620 -226 T C 174.150 -226 T CA 60.730 -226 T CB 70.410 -226 T N 119.260 -227 L H 9.470 -227 L C 175.530 -227 L CA 49.960 -227 L CB 43.170 -227 L N 127.750 -228 S H 8.490 -228 S C 172.690 -228 S CA 57.940 -228 S CB 62.170 -228 S N 118.570 -229 M H 8.880 -229 M C 175.200 -229 M CA 54.580 -229 M CB 38.890 -229 M N 119.440 -230 S H 9.150 -230 S C 172.270 -230 S CA 58.670 -230 S CB 67.840 -230 S N 117.650 -231 A H 8.840 -231 A C 178.170 -231 A CA 55.010 -231 A CB 17.920 -232 D H 8.100 -232 D C 174.650 -232 D CA 56.030 -232 D CB 40.380 -232 D N 112.770 -233 V H 7.390 -233 V C 173.240 -233 V CA 58.960 -233 V CB 32.960 -233 V N 114.190 -234 P C 177.700 -234 P CA 64.300 -234 P CB 31.650 -235 L H 8.370 -235 L C 175.410 -235 L CA 55.410 -235 L CB 43.900 -235 L N 126.470 -236 V H 8.040 -236 V C 175.480 -236 V CA 60.130 -236 V CB 32.590 -236 V N 123.110 -237 V H 9.040 -237 V C 174.470 -237 V CA 61.160 -237 V CB 32.360 -237 V N 129.150 -238 E H 8.590 -238 E C 174.470 -238 E CA 54.920 -238 E CB 33.060 -238 E N 125.830 -239 Y H 9.170 -239 Y C 174.840 -239 Y CA 57.470 -239 Y CB 39.480 -239 Y N 127.110 -240 K H 8.550 -240 K C 175.270 -240 K CA 57.360 -240 K CB 32.740 -240 K N 124.210 -241 I H 7.930 -241 I C 174.050 -241 I CA 60.050 -241 I CB 37.300 -241 I N 123.290 -242 A H 8.840 -242 A C 175.830 -242 A CA 53.950 -242 A N 130.150 -243 D H 8.430 -243 D C 176.180 -243 D CA 54.030 -243 D CB 40.210 -243 D N 120.790 -244 M H 8.620 -244 M C 174.340 -244 M CA 56.700 -244 M CB 35.270 -244 M N 115.870 -245 G H 7.740 -245 G C 173.240 -245 G CA 45.670 -245 G N 105.780 -246 H H 8.510 -246 H C 171.540 -246 H CA 56.000 -246 H CB 33.810 -246 H N 118.790 -247 L H 8.930 -247 L C 173.850 -247 L CA 54.610 -247 L CB 45.200 -247 L N 122.670 -248 K H 9.100 -248 K C 173.250 -248 K CA 54.840 -248 K CB 36.170 -248 K N 124.790 -249 Y H 8.620 -249 Y C 174.690 -249 Y CA 55.550 -249 Y CB 39.320 -249 Y N 119.750 -250 Y H 9.260 -250 Y C 176.980 -250 Y CA 55.890 -250 Y CB 40.400 -251 L H 9.020 -251 L C 174.600 -251 L CA 53.490 -251 L CB 46.250 -251 L N 123.720 -252 A H 8.710 -252 A C 174.940 -252 A CA 51.370 -252 A CB 17.280 -252 A N 131.290 -253 P C 176.450 -253 P CA 62.530 -253 P CB 31.750 -254 K H 8.340 -254 K C 176.200 -254 K CA 56.390 -254 K CB 32.500 -254 K N 121.840 -255 I H 8.230 -255 I C 176.350 -255 I CA 60.780 -255 I CB 38.390 -255 I N 125.710 -256 E H 8.450 -256 E C 176.050 -256 E CA 56.480 -256 E CB 29.940 -256 E N 125.510 -257 D H 8.270 -257 D C 176.150 -257 D CA 54.360 -257 D N 121.630 -258 E H 8.290 -258 E C 176.690 -258 E CA 56.680 -258 E CB 30.060 -258 E N 121.210 -259 E H 8.390 -260 G H 8.310 -261 S H 7.770 - -S2 -1 0.877059271097 M -2 0.885988297827 F -3 0.891701856324 E -4 0.901030051797 A -5 0.899107023854 R -6 0.901282215008 L -7 0.893806860276 V -8 0.884536074636 Q -9 0.879439622369 G -10 0.880318273173 S -11 0.895606519479 I -12 0.908756596155 L -13 0.920246782938 K -14 0.915733941832 K -15 0.907328512333 V -16 0.897708517461 L -17 0.887076106607 E -18 0.874877902934 A -19 0.866723782747 L -20 0.863549810445 K -21 0.867457997379 D -22 0.859361932482 L -23 0.855786753254 I -24 0.849427184386 N -25 0.851629643071 E -26 0.851652019885 A -27 0.838828592964 C -28 0.842097950702 W -29 0.840191844978 D -30 0.850559375499 I -31 0.842524350452 S -42 0.886260952706 S -87 0.652046935151 I -136 0.804061341687 V -158 0.960057359325 V -191 0.901107102412 E -233 0.93016027612 V -256 0.455921839574 E - -pH -7.00 diff --git a/train_model/shifts/A067_bmr15741.tab b/train_model/shifts/A067_bmr15741.tab deleted file mode 100644 index 6d2a48f..0000000 --- a/train_model/shifts/A067_bmr15741.tab +++ /dev/null @@ -1,1177 +0,0 @@ -DATA SEQUENCE LAKRIIACLDVKDGRVVKGTNFENLRDSGDPVELGKFYSEIGIDELVFLDITASVEKRKTMLELVEKVAEQIDIPFTVGGGIHDFETASELILRGADKVSINTAAVENPSLITQIAQTFGSQAVVVAIDAKRVDGEFMVFTYSGKKNTGILLRDWVVEVEKRGAGEILLTSIDRDGTKSGYDTEMIRFVRPLTTLPIIASGGAGKMEHFLEAFLAGADAALAASVFHFREIDVRELKEYLKKHGVNVRLEGL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -2 L C 177.090 -2 L CA 55.540 -2 L CB 42.080 -3 A H 8.090 -3 A C 177.920 -3 A CA 52.420 -3 A CB 18.440 -3 A N 124.370 -4 K H 8.090 -4 K C 176.580 -4 K CA 53.790 -4 K CB 30.660 -4 K N 120.250 -5 R H 7.200 -5 R C 174.930 -5 R CA 55.550 -5 R CB 34.350 -5 R N 118.570 -6 I H 10.450 -6 I C 174.790 -6 I CA 59.420 -6 I CB 36.730 -6 I N 124.060 -7 I H 8.820 -7 I C 174.500 -7 I CA 60.580 -7 I CB 40.650 -7 I N 127.730 -8 A H 7.260 -8 A C 174.920 -8 A CA 49.840 -8 A CB 20.160 -8 A N 126.120 -9 C H 8.250 -9 C C 172.820 -9 C CA 56.280 -9 C CB 28.610 -9 C N 121.990 -10 L H 9.380 -10 L C 174.290 -10 L CA 55.250 -10 L CB 42.350 -10 L N 131.500 -11 D H 8.580 -11 D C 176.310 -11 D CA 54.520 -11 D CB 41.460 -11 D N 125.650 -12 V H 8.950 -12 V C 173.640 -12 V CA 59.040 -12 V CB 35.540 -12 V N 118.460 -13 K H 8.850 -13 K C 176.950 -13 K CA 56.060 -13 K CB 36.150 -13 K N 121.790 -14 D H 9.860 -14 D C 175.890 -14 D CA 56.070 -14 D N 129.320 -15 G H 8.620 -15 G C 173.300 -15 G CA 45.860 -15 G N 103.480 -16 R H 7.580 -16 R C 176.110 -16 R CA 53.030 -16 R CB 32.000 -16 R N 117.600 -17 V H 8.640 -17 V C 177.510 -17 V CA 63.210 -17 V CB 31.950 -17 V N 120.660 -18 V H 8.400 -18 V C 176.800 -18 V CA 64.720 -18 V CB 31.950 -18 V N 129.940 -19 K H 8.460 -19 K C 176.320 -19 K CA 58.230 -19 K N 120.830 -20 G H 7.800 -20 G C 171.620 -20 G CA 45.330 -20 G N 106.910 -21 T H 7.550 -21 T C 174.020 -21 T CA 60.750 -21 T CB 71.390 -21 T N 107.890 -22 N H 7.880 -22 N C 175.600 -22 N CA 52.280 -22 N CB 38.710 -22 N N 116.960 -23 F H 7.740 -23 F C 174.040 -23 F CA 59.080 -23 F CB 37.700 -23 F N 120.660 -24 E H 8.690 -24 E C 176.030 -24 E CA 57.970 -24 E CB 29.270 -24 E N 124.000 -25 N H 8.630 -25 N CA 54.100 -25 N CB 37.240 -25 N N 113.770 -26 L H 6.990 -26 L CA 54.340 -26 L CB 40.370 -27 R C 178.390 -27 R CA 59.010 -27 R CB 29.080 -28 D H 8.810 -28 D C 176.080 -28 D CA 53.100 -28 D CB 41.440 -28 D N 119.060 -29 S H 8.410 -29 S C 173.990 -29 S CA 60.260 -29 S N 118.610 -30 G H 8.030 -30 G CA 44.710 -30 G N 106.480 -31 D H 7.510 -31 D CA 51.110 -31 D CB 42.130 -32 P C 178.100 -32 P CA 64.990 -32 P CB 32.380 -33 V H 7.820 -33 V C 177.350 -33 V CA 66.260 -33 V CB 30.430 -33 V N 118.060 -34 E H 7.080 -34 E C 179.990 -34 E CA 59.400 -34 E CB 28.920 -34 E N 120.770 -35 L H 8.030 -35 L C 178.000 -35 L CA 57.770 -35 L N 119.070 -36 G H 8.200 -36 G C 177.000 -36 G CA 48.240 -36 G N 106.830 -37 K H 8.580 -37 K C 180.510 -37 K CA 59.780 -37 K CB 32.120 -37 K N 122.480 -38 F H 7.740 -38 F C 177.620 -38 F CA 61.370 -38 F CB 38.570 -38 F N 122.510 -39 Y H 8.630 -39 Y C 179.080 -39 Y CA 59.760 -39 Y CB 35.700 -39 Y N 117.670 -40 S H 8.140 -40 S C 176.650 -40 S CA 61.720 -40 S CB 63.060 -40 S N 114.980 -41 E H 7.790 -41 E C 178.940 -41 E CA 58.920 -41 E CB 29.390 -41 E N 123.210 -42 I H 7.390 -42 I C 175.760 -42 I CA 62.170 -42 I N 112.200 -43 G H 6.940 -43 G C 174.980 -43 G CA 45.680 -43 G N 104.020 -44 I H 7.500 -44 I C 175.210 -44 I CA 59.050 -44 I CB 36.110 -44 I N 121.170 -45 D H 8.030 -45 D C 176.210 -45 D CA 57.690 -45 D CB 42.340 -45 D N 122.230 -46 E H 7.260 -46 E C 173.100 -46 E CA 54.570 -46 E CB 34.740 -46 E N 111.580 -47 L H 8.060 -47 L C 175.170 -47 L CA 53.240 -47 L CB 46.660 -47 L N 117.510 -48 V H 8.400 -48 V C 173.530 -48 V CA 61.330 -48 V CB 34.580 -48 V N 122.750 -49 F H 9.150 -49 F C 174.200 -49 F CA 56.570 -49 F CB 40.790 -49 F N 125.200 -50 L H 8.430 -50 L C 175.730 -50 L CA 52.900 -50 L CB 42.530 -50 L N 123.900 -51 D H 8.810 -51 D C 177.270 -51 D CA 54.480 -51 D CB 44.090 -51 D N 126.250 -52 I H 8.750 -52 I C 176.440 -52 I CA 60.820 -52 I CB 37.650 -52 I N 120.740 -53 T H 8.640 -53 T C 174.430 -53 T CA 66.230 -53 T CB 67.750 -53 T N 122.550 -54 A H 8.870 -54 A C 177.830 -54 A CA 52.540 -54 A CB 19.090 -54 A N 129.600 -55 S H 7.760 -55 S C 176.240 -55 S CA 59.380 -55 S CB 64.500 -55 S N 114.770 -56 V H 8.280 -56 V C 177.150 -56 V CA 64.910 -56 V CB 31.330 -56 V N 119.740 -57 E H 7.890 -57 E C 177.060 -57 E CA 56.580 -57 E CB 29.420 -57 E N 118.660 -58 K H 7.530 -58 K C 176.950 -58 K CA 60.220 -58 K CB 32.820 -58 K N 122.950 -59 R H 8.350 -59 R C 178.640 -59 R CA 59.760 -59 R CB 29.570 -59 R N 119.540 -60 K H 8.170 -60 K C 178.790 -60 K CA 59.510 -60 K CB 32.050 -60 K N 119.100 -61 T H 7.970 -61 T C 177.560 -61 T CA 66.550 -61 T CB 68.660 -61 T N 114.920 -62 M H 8.410 -62 M C 177.510 -62 M CA 59.810 -62 M CB 32.370 -62 M N 122.150 -63 L H 7.810 -63 L C 178.940 -63 L CA 58.880 -63 L CB 41.150 -63 L N 119.720 -64 E H 7.840 -64 E C 178.750 -64 E CA 59.370 -64 E CB 29.280 -64 E N 118.090 -65 L H 7.500 -65 L C 177.970 -65 L CA 58.550 -65 L CB 40.910 -65 L N 120.190 -66 V H 7.960 -66 V C 176.820 -66 V CA 67.620 -66 V CB 30.770 -66 V N 117.010 -67 E H 7.750 -67 E C 179.310 -67 E CA 59.770 -67 E CB 29.780 -67 E N 117.240 -68 K H 7.590 -68 K C 179.530 -68 K CA 59.230 -68 K CB 32.600 -68 K N 118.010 -69 V H 8.390 -69 V C 177.830 -69 V CA 66.970 -69 V CB 31.580 -69 V N 119.950 -70 A H 8.510 -70 A C 179.500 -70 A CA 54.910 -70 A CB 18.360 -70 A N 119.670 -71 E H 7.110 -71 E C 177.880 -71 E CA 58.240 -71 E CB 30.320 -71 E N 113.180 -72 Q H 7.360 -72 Q C 175.630 -72 Q CA 57.000 -72 Q CB 31.570 -72 Q N 114.230 -73 I H 8.130 -73 I C 174.940 -73 I CA 61.050 -73 I CB 39.180 -73 I N 118.470 -74 D H 8.530 -74 D CA 53.860 -74 D CB 41.650 -74 D N 123.090 -75 I H 6.800 -75 I CA 59.660 -75 I CB 36.960 -76 P C 176.050 -76 P CA 63.040 -76 P CB 31.980 -77 F H 8.980 -77 F C 172.240 -77 F CA 55.640 -77 F CB 43.030 -77 F N 115.880 -78 T H 8.220 -78 T C 175.180 -78 T CA 60.790 -78 T CB 70.570 -78 T N 117.980 -79 V H 8.100 -79 V C 173.540 -79 V CA 59.380 -79 V N 121.970 -80 G H 8.640 -80 G CA 45.150 -80 G N 110.510 -81 G H 8.530 -81 G CA 45.990 -82 G CA 47.230 -83 I H 8.060 -83 I CA 62.400 -83 I CB 36.140 -84 H C 173.640 -84 H CA 55.320 -84 H CB 31.540 -85 D H 7.290 -85 D C 174.550 -85 D CA 53.080 -85 D CB 43.240 -85 D N 113.830 -86 F H 9.030 -86 F C 177.060 -86 F CA 61.560 -86 F CB 39.400 -86 F N 120.850 -87 E H 9.140 -87 E C 178.980 -87 E CA 61.000 -87 E CB 28.480 -87 E N 122.470 -88 T H 8.430 -88 T C 176.290 -88 T CA 66.890 -88 T CB 68.250 -88 T N 116.100 -89 A H 7.240 -89 A C 177.950 -89 A CA 55.820 -89 A CB 18.270 -89 A N 121.690 -90 S H 8.340 -90 S C 175.630 -90 S CA 61.130 -90 S CB 62.940 -90 S N 110.000 -91 E H 7.500 -91 E C 178.880 -91 E CA 59.410 -91 E CB 29.130 -91 E N 118.720 -92 L H 7.160 -92 L C 178.390 -92 L CA 58.300 -92 L CB 40.960 -92 L N 117.860 -93 I H 7.400 -93 I C 181.120 -93 I CA 63.910 -93 I CB 37.090 -93 I N 120.690 -94 L H 8.490 -94 L C 179.520 -94 L CA 57.710 -94 L CB 40.840 -94 L N 120.660 -95 R H 7.330 -95 R C 176.220 -95 R CA 55.130 -95 R N 117.070 -96 G H 7.430 -96 G C 173.150 -96 G CA 44.850 -96 G N 104.590 -97 A H 7.610 -97 A C 176.730 -97 A CA 52.760 -97 A CB 17.390 -97 A N 123.320 -98 D H 6.420 -98 D C 176.230 -98 D CA 57.460 -98 D CB 41.420 -98 D N 119.560 -99 K H 7.370 -99 K C 175.520 -99 K CA 53.870 -99 K CB 35.460 -99 K N 112.170 -100 V H 8.380 -100 V C 173.850 -100 V CA 58.110 -100 V CB 34.090 -100 V N 112.610 -101 S H 8.200 -101 S C 175.180 -101 S CA 55.240 -101 S CB 64.560 -101 S N 115.550 -102 I H 8.200 -102 I CA 60.090 -102 I CB 41.840 -102 I N 119.350 -103 N H 8.590 -103 N CA 54.180 -103 N CB 39.730 -104 T C 175.540 -104 T CA 68.290 -104 T CB 68.670 -105 A H 8.280 -105 A C 179.510 -105 A CA 54.570 -105 A CB 20.030 -105 A N 118.240 -106 A H 7.000 -106 A C 177.070 -106 A CA 54.490 -106 A CB 18.030 -106 A N 116.610 -107 V H 7.130 -107 V C 178.890 -107 V CA 65.200 -107 V CB 31.430 -107 V N 114.450 -108 E H 7.740 -108 E CA 58.400 -108 E CB 29.300 -108 E N 114.520 -109 N H 7.710 -109 N CA 51.060 -109 N CB 38.260 -110 P C 178.620 -110 P CA 65.920 -110 P CB 31.480 -111 S H 7.870 -111 S C 175.800 -111 S CA 61.600 -111 S CB 62.560 -111 S N 111.300 -112 L H 8.590 -112 L C 179.000 -112 L CA 58.250 -112 L CB 41.800 -112 L N 125.240 -113 I H 7.260 -113 I C 176.640 -113 I CA 65.430 -113 I CB 38.690 -113 I N 115.280 -114 T H 6.640 -114 T C 175.930 -114 T CA 65.390 -114 T CB 69.280 -114 T N 113.860 -115 Q H 8.560 -115 Q C 179.660 -115 Q CA 59.650 -115 Q CB 28.740 -115 Q N 120.950 -116 I H 7.950 -116 I C 177.970 -116 I CA 66.640 -116 I CB 38.100 -116 I N 118.000 -117 A H 8.310 -117 A C 181.330 -117 A CA 54.580 -117 A CB 18.440 -117 A N 122.810 -118 Q H 9.010 -118 Q C 177.450 -118 Q CA 58.460 -118 Q CB 28.000 -118 Q N 116.410 -119 T H 7.170 -119 T C 175.010 -119 T CA 66.230 -119 T CB 69.790 -119 T N 114.280 -120 F H 8.260 -120 F C 175.560 -120 F CA 59.360 -120 F N 117.220 -121 G H 7.660 -121 G C 175.810 -121 G CA 44.860 -121 G N 111.530 -122 S H 8.620 -122 S C 175.130 -122 S CA 63.110 -122 S CB 63.990 -122 S N 118.780 -123 Q H 8.210 -123 Q C 175.820 -123 Q CA 57.680 -123 Q CB 26.440 -123 Q N 116.540 -124 A H 7.290 -124 A C 175.820 -124 A CA 52.750 -124 A CB 19.510 -124 A N 120.870 -125 V H 7.790 -125 V C 174.050 -125 V CA 61.760 -125 V CB 33.330 -125 V N 116.320 -126 V H 8.850 -126 V C 176.230 -126 V CA 60.390 -126 V CB 32.910 -126 V N 130.340 -127 V H 8.210 -127 V C 174.940 -127 V CA 61.490 -127 V CB 31.790 -127 V N 125.820 -128 A H 8.770 -128 A C 175.610 -128 A CA 50.410 -128 A CB 19.070 -128 A N 133.770 -129 I H 8.830 -129 I C 174.130 -129 I CA 60.320 -129 I CB 40.980 -129 I N 121.610 -130 D H 9.970 -130 D C 174.750 -130 D CA 52.820 -130 D CB 40.730 -130 D N 130.900 -131 A H 8.570 -131 A C 175.180 -131 A CA 50.260 -131 A CB 24.110 -131 A N 123.430 -132 K H 8.630 -132 K C 174.920 -132 K CA 55.250 -132 K CB 37.240 -132 K N 118.620 -133 R H 9.260 -133 R C 176.700 -133 R CA 56.920 -133 R CB 29.500 -133 R N 125.500 -134 V H 9.230 -134 V C 175.680 -134 V CA 62.490 -134 V CB 34.020 -134 V N 126.130 -135 D H 9.150 -135 D C 175.890 -135 D CA 55.880 -135 D N 128.730 -136 G H 8.200 -136 G C 173.830 -136 G CA 45.300 -136 G N 102.660 -137 E H 7.500 -137 E C 176.450 -137 E CA 53.700 -137 E CB 32.480 -137 E N 119.070 -138 F H 8.760 -138 F C 176.000 -138 F CA 58.310 -138 F CB 40.700 -138 F N 119.900 -139 M H 9.150 -139 M C 175.200 -139 M CA 54.290 -139 M CB 34.790 -139 M N 126.510 -140 V H 8.320 -140 V C 176.790 -140 V CA 63.770 -140 V CB 32.010 -140 V N 121.580 -141 F H 9.320 -141 F C 176.900 -141 F CA 56.370 -141 F CB 43.060 -141 F N 131.170 -142 T H 9.320 -142 T C 174.960 -142 T CA 59.780 -142 T CB 70.190 -142 T N 114.230 -143 Y H 7.860 -143 Y C 176.720 -143 Y CA 60.370 -143 Y CB 34.470 -143 Y N 113.310 -144 S H 8.840 -144 S C 175.790 -144 S CA 58.270 -144 S N 116.050 -145 G H 8.710 -145 G C 173.810 -145 G CA 45.530 -145 G N 105.810 -146 K H 7.470 -146 K C 177.280 -146 K CA 57.500 -146 K CB 33.630 -146 K N 117.600 -147 K H 8.500 -147 K C 174.120 -147 K CA 55.450 -147 K CB 34.000 -147 K N 121.410 -148 N H 8.560 -148 N C 177.040 -148 N CA 52.750 -148 N CB 37.240 -148 N N 126.360 -149 T H 7.650 -149 T C 176.880 -149 T CA 63.830 -149 T N 118.160 -150 G H 8.570 -150 G C 173.010 -150 G CA 45.900 -150 G N 110.020 -151 I H 8.180 -151 I C 175.650 -151 I CA 60.990 -151 I CB 38.740 -151 I N 123.220 -152 L H 9.040 -152 L C 179.100 -152 L CA 55.610 -152 L CB 41.030 -152 L N 128.480 -153 L H 8.640 -153 L C 177.160 -153 L CA 58.640 -153 L CB 42.460 -153 L N 125.300 -154 R H 8.980 -154 R C 176.020 -154 R CA 58.940 -154 R CB 29.950 -154 R N 113.790 -155 D H 6.680 -155 D C 178.960 -155 D CA 56.540 -155 D CB 40.930 -155 D N 116.060 -156 W H 8.340 -156 W C 176.930 -156 W CA 58.250 -156 W CB 32.630 -156 W N 123.500 -157 V H 8.230 -157 V C 175.700 -157 V CA 66.680 -157 V CB 30.860 -157 V N 113.430 -158 V H 6.320 -158 V CA 65.600 -158 V CB 31.880 -158 V N 115.950 -159 E H 7.560 -159 E CA 59.280 -159 E CB 29.120 -160 V C 178.040 -160 V CA 66.320 -160 V CB 30.400 -161 E H 7.160 -161 E C 179.380 -161 E CA 60.360 -161 E CB 28.210 -161 E N 119.910 -162 K H 8.020 -162 K C 179.180 -162 K CA 59.630 -162 K CB 31.770 -162 K N 123.120 -163 R H 8.210 -163 R C 177.320 -163 R CA 56.280 -163 R N 115.200 -164 G H 7.390 -164 G C 173.360 -164 G CA 45.090 -164 G N 104.210 -165 A H 7.260 -165 A C 175.390 -165 A CA 53.090 -165 A N 120.250 -166 G H 8.280 -166 G C 174.860 -166 G CA 45.650 -166 G N 107.430 -167 E H 7.460 -167 E C 173.710 -167 E CA 54.970 -167 E CB 34.260 -167 E N 116.840 -168 I H 8.290 -168 I C 173.580 -168 I CA 59.690 -168 I CB 41.180 -168 I N 119.850 -169 L H 8.610 -169 L C 174.290 -169 L CA 54.550 -169 L CB 42.410 -169 L N 131.750 -170 L H 9.030 -170 L C 174.600 -170 L CA 53.490 -170 L CB 44.040 -170 L N 131.480 -171 T H 9.550 -171 T C 174.250 -171 T CA 61.640 -171 T CB 68.750 -171 T N 128.890 -172 S H 7.140 -172 S C 176.020 -172 S CA 55.210 -172 S CB 63.710 -172 S N 118.030 -173 I H 9.020 -173 I C 176.960 -173 I CA 64.200 -173 I CB 37.700 -173 I N 131.990 -174 D H 7.520 -174 D C 177.420 -174 D CA 57.560 -174 D CB 41.320 -174 D N 115.560 -175 R H 7.210 -175 R CA 53.980 -175 R CB 31.310 -175 R N 114.550 -176 D H 8.000 -176 D CA 57.010 -177 G C 174.740 -177 G CA 45.690 -178 T H 7.720 -178 T C 174.010 -178 T CA 61.120 -178 T CB 72.120 -178 T N 110.660 -179 K H 8.290 -179 K C 177.180 -179 K CA 55.870 -179 K CB 31.950 -179 K N 118.500 -180 S H 7.470 -180 S C 173.200 -180 S CA 59.740 -180 S N 113.220 -181 G H 8.230 -181 G C 174.880 -181 G CA 42.470 -181 G N 115.380 -182 Y H 7.660 -182 Y C 176.960 -182 Y CA 58.610 -182 Y CB 38.470 -182 Y N 116.990 -183 D H 9.930 -183 D C 176.120 -183 D CA 52.040 -183 D CB 39.480 -183 D N 121.220 -184 T H 7.980 -184 T C 176.880 -184 T CA 65.640 -184 T CB 67.440 -184 T N 117.940 -185 E H 8.670 -185 E C 179.190 -185 E CA 59.790 -185 E CB 29.450 -185 E N 123.080 -186 M H 7.410 -186 M C 177.800 -186 M CA 58.840 -186 M CB 33.860 -186 M N 120.350 -187 I H 7.860 -187 I C 176.920 -187 I CA 66.020 -187 I CB 38.040 -187 I N 118.600 -188 R H 8.360 -188 R C 178.680 -188 R CA 59.960 -188 R CB 30.420 -188 R N 117.210 -189 F H 7.660 -189 F C 176.100 -189 F CA 61.060 -189 F CB 39.540 -189 F N 118.920 -190 V H 7.440 -190 V CA 63.910 -190 V CB 31.940 -190 V N 112.270 -191 R H 8.000 -191 R CA 59.190 -191 R CB 30.500 -192 P C 177.550 -192 P CA 64.580 -192 P CB 31.080 -193 L H 7.830 -193 L C 176.180 -193 L CA 55.110 -193 L CB 42.390 -193 L N 115.840 -194 T H 7.090 -194 T C 172.800 -194 T CA 58.060 -194 T CB 70.280 -194 T N 109.520 -195 T H 8.880 -195 T CA 61.480 -195 T CB 69.600 -195 T N 118.990 -196 L H 8.150 -196 L CA 53.710 -196 L CB 40.290 -197 P C 176.030 -197 P CA 62.240 -197 P CB 30.940 -198 I H 9.530 -198 I C 176.300 -198 I CA 60.070 -198 I CB 41.520 -198 I N 122.620 -199 I H 9.390 -199 I C 174.860 -199 I CA 59.630 -199 I CB 38.890 -199 I N 128.400 -200 A H 8.430 -200 A C 175.160 -200 A CA 52.060 -200 A CB 19.170 -200 A N 129.430 -201 S H 7.720 -201 S C 173.020 -201 S CA 57.910 -201 S N 115.770 -202 G H 8.410 -202 G C 172.460 -202 G CA 45.170 -202 G N 118.530 -203 G H 8.330 -203 G C 174.500 -203 G CA 44.590 -203 G N 112.250 -204 A H 6.130 -204 A C 178.870 -204 A CA 54.520 -204 A N 120.120 -205 G H 10.420 -205 G C 172.000 -205 G CA 45.850 -205 G N 109.560 -206 K H 7.590 -206 K C 177.600 -206 K CA 54.460 -206 K CB 36.080 -206 K N 120.530 -207 M H 9.100 -207 M C 178.510 -207 M CA 61.790 -207 M CB 31.420 -207 M N 122.000 -208 E H 9.640 -208 E C 178.420 -208 E CA 59.340 -208 E CB 28.830 -208 E N 118.090 -209 H H 7.390 -209 H C 180.220 -209 H CA 56.950 -209 H CB 31.480 -209 H N 117.090 -210 F H 8.010 -210 F C 176.020 -210 F CA 62.190 -210 F CB 38.960 -210 F N 118.190 -211 L H 6.770 -211 L C 177.850 -211 L CA 59.150 -211 L CB 41.860 -211 L N 118.730 -212 E H 8.080 -212 E C 179.670 -212 E CA 59.290 -212 E CB 29.550 -212 E N 115.470 -213 A H 7.600 -213 A C 179.110 -213 A CA 55.750 -213 A CB 16.140 -213 A N 120.790 -214 F H 7.640 -214 F C 180.610 -214 F CA 59.770 -214 F CB 37.120 -214 F N 117.450 -215 L H 8.760 -215 L C 179.050 -215 L CA 57.900 -215 L CB 40.390 -215 L N 122.920 -216 A H 7.470 -216 A C 176.670 -216 A CA 53.170 -216 A N 119.150 -217 G H 7.330 -217 G C 174.820 -217 G CA 44.090 -217 G N 101.920 -218 A H 7.980 -218 A C 176.430 -218 A CA 53.490 -218 A CB 17.460 -218 A N 122.760 -219 D H 9.010 -219 D C 175.140 -219 D CA 56.160 -219 D CB 43.050 -219 D N 121.360 -220 A H 8.470 -220 A C 176.520 -220 A CA 50.330 -220 A CB 23.980 -220 A N 121.310 -221 A H 8.650 -221 A C 173.510 -221 A CA 51.770 -221 A CB 21.210 -221 A N 123.920 -222 L H 8.630 -222 L C 177.470 -222 L CA 53.350 -222 L CB 46.110 -222 L N 123.980 -223 A H 8.760 -223 A CA 52.420 -223 A CB 21.060 -223 A N 129.320 -224 A H 8.310 -224 A CA 53.080 -224 A CB 21.060 -225 S C 174.840 -225 S CA 63.510 -225 S CB 62.350 -226 V H 7.530 -226 V C 177.970 -226 V CA 64.870 -226 V CB 30.660 -226 V N 113.250 -227 F H 7.210 -227 F C 179.870 -227 F CA 57.040 -227 F CB 37.760 -227 F N 118.520 -228 H H 7.890 -228 H C 176.970 -228 H CA 57.620 -228 H CB 30.940 -228 H N 121.850 -229 F H 8.490 -229 F C 175.740 -229 F CA 61.440 -229 F CB 37.070 -229 F N 112.430 -230 R H 8.050 -230 R C 175.770 -230 R CA 57.970 -230 R CB 26.380 -230 R N 114.720 -231 E H 7.910 -231 E C 177.740 -231 E CA 58.690 -231 E CB 29.520 -231 E N 118.660 -232 I H 7.610 -232 I C 174.000 -232 I CA 60.350 -232 I CB 41.400 -232 I N 116.970 -233 D H 8.780 -233 D C 176.230 -233 D CA 53.250 -233 D CB 43.590 -233 D N 129.670 -234 V H 8.840 -234 V C 176.650 -234 V CA 67.420 -234 V CB 31.290 -234 V N 127.970 -235 R H 7.920 -235 R C 179.390 -235 R CA 59.670 -235 R CB 28.690 -235 R N 120.500 -236 E H 8.240 -236 E C 179.880 -236 E CA 59.550 -236 E CB 29.470 -236 E N 120.200 -237 L H 8.540 -237 L C 178.510 -237 L CA 58.010 -237 L CB 40.710 -237 L N 121.310 -238 K H 8.340 -238 K C 178.290 -238 K CA 62.500 -238 K CB 33.470 -238 K N 119.080 -239 E H 8.210 -239 E C 178.970 -239 E CA 60.170 -239 E CB 29.010 -239 E N 118.880 -240 Y H 8.400 -240 Y C 178.790 -240 Y CA 61.670 -240 Y CB 38.780 -240 Y N 122.700 -241 L H 8.810 -241 L C 179.080 -241 L CA 58.340 -241 L CB 40.640 -241 L N 121.850 -242 K H 8.470 -242 K C 181.410 -242 K CA 59.020 -242 K CB 31.960 -242 K N 122.390 -243 K H 8.100 -243 K C 177.740 -243 K CA 58.890 -243 K CB 31.500 -243 K N 120.290 -244 H H 7.390 -244 H C 174.250 -244 H CA 57.290 -244 H N 115.530 -245 G H 7.630 -245 G C 174.360 -245 G CA 46.280 -245 G N 106.330 -246 V H 7.920 -246 V C 175.410 -246 V CA 61.880 -246 V CB 31.660 -246 V N 122.500 -247 N H 8.530 -247 N C 174.070 -247 N CA 53.450 -247 N CB 37.290 -247 N N 126.340 -248 V H 7.340 -248 V C 174.900 -248 V CA 59.260 -248 V CB 34.570 -248 V N 116.540 -249 R H 9.300 -249 R C 175.640 -249 R CA 56.360 -249 R CB 29.610 -249 R N 123.610 -250 L H 8.300 -250 L C 176.020 -250 L CA 54.880 -250 L CB 43.590 -250 L N 128.820 -251 E H 8.400 -251 E C 176.810 -251 E CA 57.190 -251 E N 123.740 -252 G H 8.410 -252 G CA 45.560 -252 G N 111.020 -253 L H 7.580 - -S2 -6 0.910285059911 I -17 0.720647495985 V -80 0.564536129086 G -81 0.578257706146 G -105 0.849918374537 A -125 0.841486888202 V -126 0.841778950082 V -146 0.795630937142 K -152 0.811591707475 L -157 0.907147952076 V -169 0.880663679814 L -194 0.91603318129 T -198 0.855752295487 I -202 0.811674579935 G -220 0.88507414309 A -223 0.800758481434 A -242 0.921894213295 K - -pH -6.80 diff --git a/train_model/shifts/A068_bmr10139.tab b/train_model/shifts/A068_bmr10139.tab deleted file mode 100644 index 5a5dad6..0000000 --- a/train_model/shifts/A068_bmr10139.tab +++ /dev/null @@ -1,645 +0,0 @@ -DATA SEQUENCE RLVEIGRFGAPYALKGGLRFRGEPVVLHLERVYVEGHGWRAIEDLYRVGEELVVHLAGVTDRTLAEALVGLRVYAEVADLPLEEGRYFALIGLPVYVEGRQVGEVVDILDAVLIIRGVGERLRDRAERLVQAPYVRVEEGSIHVDPIPGLFD - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -2 R C 173.210 -2 R CA 56.990 -3 L H 8.330 -3 L C 177.640 -3 L CA 53.570 -3 L CB 43.230 -3 L N 125.380 -4 V H 9.290 -4 V C 174.480 -4 V CA 58.960 -4 V CB 35.170 -4 V N 117.120 -5 E H 9.010 -5 E C 176.660 -5 E CA 57.460 -5 E N 128.620 -6 I H 8.910 -6 I C 174.500 -6 I CA 60.610 -6 I N 117.120 -7 G H 7.420 -7 G C 170.700 -7 G CA 46.870 -7 G N 108.370 -8 R H 7.920 -8 R C 175.360 -8 R CA 54.300 -8 R CB 34.920 -8 R N 117.880 -9 F H 8.050 -9 F C 178.950 -9 F CA 58.380 -9 F N 119.780 -10 G H 9.090 -10 G C 170.330 -10 G CA 43.600 -10 G N 114.120 -11 A H 7.860 -11 A C 175.750 -11 A CA 50.990 -11 A CB 18.140 -12 P C 175.620 -12 P CA 62.610 -12 P CB 32.110 -13 Y H 8.470 -13 Y C 173.320 -13 Y CA 56.420 -13 Y CB 42.160 -13 Y N 123.870 -14 A H 8.440 -14 A C 178.030 -14 A CA 52.910 -14 A CB 17.320 -14 A N 129.380 -15 L H 8.110 -15 L C 177.980 -15 L CA 56.190 -15 L CB 43.970 -15 L N 118.870 -16 K H 8.440 -16 K C 174.790 -16 K CA 56.030 -16 K N 120.610 -17 G H 7.650 -17 G C 173.690 -17 G CA 44.910 -17 G N 105.870 -18 G H 8.000 -18 G C 173.520 -18 G CA 45.330 -18 G N 108.130 -19 L H 8.350 -19 L C 175.900 -19 L CA 54.300 -19 L N 124.980 -20 R H 7.530 -20 R C 176.130 -20 R CA 56.960 -20 R CB 30.970 -20 R N 120.130 -21 F H 9.010 -21 F C 173.700 -21 F CA 57.380 -21 F CB 42.660 -21 F N 123.880 -22 R H 7.770 -22 R C 174.280 -22 R CA 53.920 -22 R N 129.110 -23 G H 7.800 -23 G C 172.910 -23 G CA 45.870 -23 G N 111.380 -24 E H 8.720 -24 E C 176.330 -24 E CA 54.300 -25 P C 177.610 -25 P CA 64.270 -26 V H 7.270 -26 V C 175.270 -26 V CA 63.650 -26 V CB 31.390 -26 V N 117.870 -27 V H 7.090 -27 V C 173.940 -27 V CA 63.840 -27 V CB 31.630 -27 V N 120.360 -28 L H 7.210 -28 L C 177.360 -28 L CA 57.030 -28 L CB 42.250 -28 L N 117.870 -29 H H 7.830 -29 H C 174.860 -29 H CA 55.110 -29 H CB 31.390 -29 H N 114.880 -30 L H 7.180 -30 L C 176.110 -30 L CA 53.950 -30 L CB 43.400 -30 L N 119.120 -31 E H 8.800 -31 E C 176.790 -31 E CA 56.420 -31 E CB 31.470 -31 E N 116.620 -32 R H 7.780 -32 R C 173.540 -32 R CA 54.760 -32 R CB 32.870 -32 R N 116.380 -33 V H 8.730 -33 V C 172.380 -33 V CA 59.230 -33 V CB 36.240 -33 V N 110.870 -34 Y H 9.050 -34 Y C 174.880 -34 Y CA 56.380 -34 Y CB 38.670 -34 Y N 125.120 -35 V H 8.230 -35 V C 175.210 -35 V CA 61.690 -35 V CB 33.460 -35 V N 129.120 -36 E H 8.810 -36 E C 176.080 -36 E CA 58.220 -37 G C 173.950 -37 G CA 46.030 -38 H H 8.310 -38 H C 175.070 -38 H CA 57.880 -38 H N 118.370 -39 G H 7.820 -39 G C 173.530 -39 G CA 43.330 -39 G N 107.390 -40 W H 8.190 -40 W C 178.790 -40 W CA 57.880 -40 W CB 30.480 -40 W N 120.140 -41 R H 9.820 -41 R C 174.630 -41 R CA 53.450 -41 R CB 35.170 -41 R N 122.860 -42 A H 8.460 -42 A C 177.240 -42 A CA 51.800 -42 A CB 19.540 -42 A N 124.360 -43 I H 7.920 -43 I C 176.310 -43 I CA 62.070 -43 I CB 38.460 -43 I N 121.360 -44 E H 9.060 -44 E C 176.040 -44 E CA 57.150 -44 E CB 31.710 -44 E N 128.640 -45 D H 7.830 -45 D C 173.550 -45 D CA 53.800 -45 D CB 43.640 -45 D N 116.130 -46 L H 8.340 -46 L C 175.270 -46 L CA 55.380 -46 L CB 45.540 -46 L N 123.120 -47 Y H 8.260 -47 Y C 172.860 -47 Y CA 56.110 -47 Y CB 38.870 -47 Y N 119.380 -48 R H 8.480 -48 R C 176.870 -48 R CA 55.070 -48 R CB 32.040 -48 R N 118.630 -49 V H 8.590 -49 V C 176.790 -49 V CA 61.840 -50 G C 174.940 -50 G CA 47.220 -51 E H 9.030 -51 E C 176.660 -51 E CA 56.530 -51 E CB 30.140 -51 E N 125.730 -52 E H 7.990 -52 E C 174.690 -52 E CA 55.880 -52 E CB 32.460 -52 E N 119.380 -53 L H 8.590 -53 L C 174.650 -53 L CA 54.490 -53 L CB 44.470 -53 L N 123.620 -54 V H 8.710 -54 V C 173.700 -54 V CA 61.300 -54 V CB 33.280 -54 V N 124.630 -55 V H 8.850 -55 V C 174.650 -55 V CA 59.690 -55 V CB 35.910 -55 V N 122.610 -56 H H 8.790 -56 H C 174.920 -56 H CA 54.450 -56 H CB 29.820 -56 H N 125.110 -57 L H 9.620 -57 L C 177.710 -57 L CA 52.340 -57 L CB 44.050 -57 L N 124.880 -58 A H 8.800 -58 A C 178.330 -58 A CA 53.610 -58 A N 126.620 -59 G H 8.990 -59 G C 174.410 -59 G CA 45.260 -59 G N 109.630 -60 V H 7.910 -60 V C 176.000 -60 V CA 62.300 -60 V CB 29.330 -60 V N 124.620 -61 T H 6.720 -61 T C 173.500 -61 T CA 61.650 -61 T CB 68.990 -61 T N 109.630 -62 D H 7.410 -62 D C 175.410 -62 D CA 53.300 -62 D CB 43.230 -62 D N 115.370 -63 R H 7.880 -63 R C 177.110 -63 R CA 58.920 -63 R CB 31.200 -63 R N 119.380 -64 T H 8.160 -64 T C 177.560 -64 T CA 66.310 -64 T CB 68.180 -64 T N 115.870 -65 L H 8.220 -65 L C 179.100 -65 L CA 57.420 -65 L CB 42.820 -65 L N 122.870 -66 A H 7.530 -66 A C 179.560 -66 A CA 55.110 -66 A CB 18.140 -66 A N 121.370 -67 E H 8.280 -67 E C 178.330 -67 E CA 59.190 -67 E CB 29.580 -67 E N 116.620 -68 A H 6.910 -68 A C 178.410 -68 A CA 53.800 -68 A CB 18.630 -68 A N 117.630 -69 L H 7.750 -69 L C 176.120 -69 L CA 54.180 -69 L CB 41.920 -69 L N 117.350 -70 V H 6.800 -70 V C 177.950 -70 V CA 65.230 -70 V N 119.110 -71 G H 8.050 -71 G C 174.400 -71 G CA 45.300 -71 G N 114.630 -72 L H 7.820 -72 L C 176.420 -72 L CA 55.110 -72 L CB 42.080 -72 L N 120.620 -73 R H 8.860 -73 R C 174.190 -73 R CA 57.030 -73 R N 118.570 -74 V H 8.030 -74 V C 174.280 -74 V CA 61.260 -74 V N 119.880 -75 Y H 9.530 -75 Y C 174.320 -75 Y CA 55.840 -75 Y CB 42.410 -75 Y N 124.370 -76 A H 9.080 -76 A C 176.530 -76 A CA 49.570 -76 A N 120.870 -77 E H 8.680 -77 E C 178.530 -77 E CA 55.570 -77 E N 122.870 -78 V H 8.690 -78 V C 178.100 -78 V CA 66.270 -78 V N 127.880 -79 A H 9.510 -79 A C 178.150 -79 A CA 53.880 -79 A CB 18.910 -79 A N 122.380 -80 D H 7.950 -80 D C 176.810 -80 D CA 54.570 -80 D CB 41.420 -80 D N 117.140 -81 L H 7.380 -83 P C 176.690 -83 P CA 63.230 -83 P CB 31.970 -84 L H 8.140 -84 L C 177.400 -84 L CA 53.420 -84 L CB 44.060 -84 L N 122.870 -85 E H 8.170 -85 E C 175.620 -85 E CA 56.530 -85 E CB 30.410 -85 E N 120.470 -86 E H 8.250 -86 E C 177.350 -86 E CA 57.990 -86 E N 120.120 -87 G H 8.430 -87 G C 173.320 -87 G CA 45.260 -87 G N 111.630 -88 R H 7.490 -88 R C 174.410 -88 R CA 54.380 -88 R N 118.370 -89 Y H 7.880 -92 F C 176.070 -92 F CA 57.960 -92 F CB 37.420 -93 A H 7.050 -93 A C 177.210 -93 A CA 52.570 -93 A N 122.290 -94 L H 7.400 -94 L C 177.030 -94 L CA 55.150 -94 L N 117.380 -95 I H 6.870 -95 I C 176.850 -95 I CA 63.000 -95 I N 116.640 -96 G H 8.760 -96 G C 174.690 -96 G CA 44.570 -96 G N 115.370 -97 L H 7.620 -97 L C 174.570 -97 L CA 53.420 -97 L CB 41.360 -98 P C 174.630 -98 P CA 62.100 -98 P CB 32.430 -99 V H 7.640 -99 V C 174.750 -99 V CA 60.070 -99 V CB 33.290 -99 V N 119.120 -100 Y H 9.190 -100 Y C 174.860 -100 Y CA 56.800 -100 Y CB 42.980 -100 Y N 127.420 -101 V H 8.630 -101 V C 176.740 -101 V CA 61.610 -101 V CB 34.270 -101 V N 119.140 -102 E H 9.820 -102 E C 176.710 -102 E CA 57.420 -102 E N 127.120 -103 G H 8.780 -103 G C 173.620 -103 G CA 45.720 -103 G N 103.620 -104 R H 8.060 -104 R C 175.240 -104 R CA 54.340 -104 R CB 32.290 -104 R N 121.620 -105 Q H 9.070 -105 Q C 176.400 -105 Q CA 56.760 -105 Q CB 26.780 -105 Q N 126.370 -106 V H 8.720 -106 V C 176.330 -106 V CA 60.650 -106 V N 119.380 -107 G H 7.370 -107 G C 171.720 -107 G CA 46.570 -107 G N 106.870 -108 E H 8.700 -108 E C 174.750 -108 E CA 54.530 -108 E N 121.290 -109 V H 8.560 -109 V C 177.360 -109 V CA 63.960 -109 V N 123.450 -110 V H 9.250 -110 V C 174.630 -110 V CA 61.840 -110 V CB 33.410 -110 V N 124.370 -111 D H 7.960 -111 D C 173.290 -111 D CA 53.220 -111 D CB 43.480 -111 D N 118.270 -112 I H 8.820 -112 I C 174.120 -112 I CA 60.460 -113 L C 175.650 -113 L CA 53.490 -114 D H 8.570 -114 D C 176.060 -114 D CA 53.880 -114 D CB 40.500 -114 D N 123.370 -115 A H 8.220 -120 V CA 61.800 -121 L H 9.040 -121 L C 175.560 -121 L CA 54.840 -121 L N 125.380 -122 I H 8.360 -122 I C 175.740 -122 I CA 61.070 -122 I N 121.380 -123 I H 9.160 -123 I C 175.040 -123 I CA 59.490 -123 I N 128.120 -124 R H 8.670 -124 R C 176.100 -124 R CA 54.650 -124 R N 127.120 -125 G H 8.610 -125 G C 173.020 -125 G CA 45.640 -125 G N 112.620 -126 V H 7.410 -126 V C 175.860 -126 V CA 60.650 -126 V N 116.120 -127 G H 8.260 -127 G C 174.130 -127 G CA 45.100 -128 E C 177.280 -128 E CA 57.660 -128 E CB 30.370 -129 R H 8.330 -129 R C 177.030 -129 R CA 56.450 -129 R CB 30.480 -129 R N 119.120 -130 L H 8.060 -130 L C 178.270 -130 L CA 56.380 -130 L CB 42.000 -130 L N 121.530 -131 R H 8.170 -131 R C 176.490 -131 R CA 57.420 -131 R CB 30.080 -131 R N 118.630 -132 D H 7.920 -132 D C 176.150 -132 D CA 55.030 -132 D CB 41.180 -132 D N 118.360 -133 R H 7.770 -133 R C 175.670 -133 R CA 55.720 -133 R CB 30.560 -133 R N 118.870 -134 A H 7.870 -134 A C 177.480 -134 A CA 52.720 -134 A CB 19.620 -134 A N 123.620 -135 E H 8.400 -135 E C 176.370 -135 E CA 56.570 -135 E N 120.120 -136 R H 8.880 -136 R C 174.060 -136 R CA 53.990 -136 R N 121.870 -137 L H 8.230 -137 L CA 54.340 -137 L N 123.880 -138 V H 8.670 -141 Q C 175.570 -141 Q CA 55.990 -141 Q CB 26.710 -142 A H 7.240 -142 A C 177.020 -142 A CA 50.380 -143 P C 176.020 -143 P CA 64.190 -144 Y H 6.040 -144 Y C 172.880 -144 Y CA 54.530 -144 Y N 110.370 -145 V H 7.140 -145 V C 174.610 -145 V CA 62.150 -145 V N 122.130 -146 R H 9.200 -146 R C 174.520 -146 R CA 54.920 -146 R CB 33.440 -146 R N 127.380 -147 V H 8.740 -147 V C 176.030 -147 V CA 62.960 -147 V CB 31.970 -147 V N 126.370 -148 E H 8.680 -148 E C 175.700 -148 E CA 54.610 -148 E CB 31.710 -148 E N 128.080 -149 E H 8.580 -149 E C 177.350 -149 E CA 59.070 -150 G C 174.020 -150 G CA 45.370 -151 S H 7.430 -151 S C 170.790 -151 S CA 58.380 -151 S CB 64.950 -151 S N 110.620 -152 I H 8.400 -152 I C 174.210 -152 I CA 59.760 -152 I CB 40.020 -152 I N 118.870 -153 H H 9.270 -153 H C 174.580 -153 H CA 55.070 -153 H N 127.370 -154 V H 8.980 -154 V CA 59.800 -154 V N 124.120 -155 D H 8.730 -155 D CA 53.800 -155 D CB 40.440 -156 P C 176.130 -156 P CA 62.770 -156 P CB 29.500 -157 I H 8.060 -157 I C 174.520 -157 I CA 58.190 -157 I CB 38.630 -158 P C 177.690 -158 P CA 64.150 -159 G H 8.970 -159 G C 174.750 -159 G CA 45.570 -159 G N 112.620 -160 L H 7.550 -160 L C 176.230 -160 L CA 56.880 -160 L CB 42.660 -160 L N 121.870 -161 F H 8.390 -161 F CA 57.530 -161 F CB 39.780 -161 F N 115.880 -162 D H 7.590 - -S2 -17 0.662866278137 G -26 0.81479459484 V -51 0.731107943499 E -54 0.839625959741 V -103 0.706667664319 G -106 0.788618492517 V -113 0.879552467796 L -136 0.902164859804 R - -pH -7.00 diff --git a/train_model/shifts/A069_bmr10053.tab b/train_model/shifts/A069_bmr10053.tab deleted file mode 100644 index ce397b2..0000000 --- a/train_model/shifts/A069_bmr10053.tab +++ /dev/null @@ -1,2301 +0,0 @@ -DATA SEQUENCE ADVPAGVQLADKQTLVRNNGSEVQSLDKIEGVPESNVSRDLFEGLLISDVEGHPSPGVAEKWENKDFKVWTFHLRENAKWSDGTPVTAHDFVYWQRLADPNTASPYASYLQYGHIANIDDIIAGKKPATDLGVKALDDHTFEVTLSEPKSAVEKFGDKWTQPANIVTNGAYKWVVNERIVLERNPQYWDNAKTVINQVTYLPISSTDVNRYRSGEIDMTYNPIELFQKLKKEIPNEVRVDPYLCTYYYEINNQKAPFNDVRVRTALKLALDRDIIVNKVKNQGDLPAYYTDGAKLVEPEWFKWSQQKRNEEAKKLLAEAGFTADKPLTFDLLYNTSKKLAIAVASIWKKNLGVNVNLENQEWKTFLDTRHQGTFDVARNYNEPTSNTMLDSSNNTAHYKSPAFDKLIADTLKVADDTQRSELYAKAEQQLDKDSAIVPVYYYVNARLVWVGGYTGKDPLDNIYVKNLYIIKH - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 A C 172.650 -1 A CA 52.350 -1 A CB 19.430 -2 D H 8.710 -2 D C 174.120 -2 D CA 53.000 -2 D CB 41.370 -2 D N 122.750 -3 V H 8.510 -3 V C 174.900 -3 V CA 60.410 -3 V CB 31.650 -3 V N 126.770 -4 P C 176.500 -4 P CA 62.860 -4 P CB 31.930 -5 A H 8.300 -5 A C 179.350 -5 A CA 53.580 -5 A CB 17.900 -5 A N 123.750 -6 G H 8.560 -6 G C 174.710 -6 G CA 45.440 -6 G N 109.330 -7 V H 7.160 -7 V C 175.540 -7 V CA 62.910 -7 V CB 32.220 -7 V N 121.070 -8 Q H 8.770 -8 Q C 175.320 -8 Q CA 54.410 -8 Q CB 29.360 -8 Q N 126.700 -9 L H 8.660 -9 L C 178.010 -9 L CA 54.230 -9 L CB 41.960 -9 L N 125.020 -10 A H 7.880 -10 A C 177.870 -10 A CA 51.770 -10 A CB 19.190 -10 A N 123.380 -11 D H 8.590 -11 D C 176.170 -11 D CA 56.880 -11 D CB 40.500 -11 D N 121.410 -12 K H 7.500 -12 K C 175.800 -12 K CA 55.290 -12 K CB 32.280 -12 K N 118.110 -13 Q H 8.800 -13 Q C 174.880 -13 Q CA 53.010 -13 Q CB 27.730 -13 Q N 127.890 -14 T H 6.970 -14 T C 171.650 -14 T CA 59.470 -14 T CB 71.420 -14 T N 112.550 -15 L H 7.850 -15 L C 175.330 -15 L CA 53.500 -15 L CB 47.690 -15 L N 121.150 -16 V H 9.990 -16 V C 175.700 -16 V CA 62.080 -16 V CB 33.210 -16 V N 130.250 -17 R H 9.170 -17 R C 176.180 -17 R CA 53.970 -17 R CB 32.910 -17 R N 125.490 -18 N H 8.440 -18 N C 176.080 -18 N CA 54.510 -18 N CB 40.420 -18 N N 118.350 -19 N H 9.470 -19 N C 175.450 -19 N CA 51.700 -19 N CB 42.840 -19 N N 127.150 -20 G H 6.260 -20 G C 173.780 -20 G CA 46.840 -20 G N 102.870 -21 S H 7.400 -21 S C 172.520 -21 S CA 57.430 -21 S CB 64.810 -21 S N 111.930 -22 E H 8.230 -22 E C 177.510 -22 E CA 56.210 -22 E CB 29.940 -22 E N 122.670 -23 V H 8.070 -23 V C 175.380 -23 V CA 62.250 -23 V CB 32.380 -23 V N 125.960 -24 Q H 9.220 -24 Q C 176.990 -24 Q CA 56.810 -24 Q CB 29.140 -24 Q N 121.960 -25 S H 7.720 -25 S C 172.650 -25 S CA 56.950 -25 S CB 64.350 -25 S N 111.570 -26 L H 8.090 -26 L C 175.930 -26 L CA 53.720 -26 L CB 41.950 -26 L N 122.320 -27 D H 8.330 -27 D C 175.000 -27 D CA 50.910 -27 D CB 42.150 -27 D N 122.750 -30 K C 177.660 -30 K CA 53.610 -31 I H 6.910 -31 I C 174.660 -31 I CA 62.400 -31 I CB 40.140 -31 I N 114.710 -32 E H 8.510 -32 E C 176.390 -32 E CA 57.110 -32 E CB 32.250 -32 E N 115.580 -33 G H 7.850 -33 G C 174.960 -33 G CA 44.680 -33 G N 109.210 -34 V H 8.770 -34 V C 174.990 -34 V CA 68.200 -34 V CB 29.560 -34 V N 121.560 -35 P C 181.160 -35 P CA 66.600 -35 P CB 31.090 -36 E H 8.300 -36 E C 180.290 -36 E CA 59.800 -36 E CB 28.800 -36 E N 114.480 -37 S H 8.040 -37 S C 174.610 -37 S CA 63.030 -37 S N 119.310 -38 N H 8.260 -38 N C 176.870 -38 N CA 54.830 -38 N CB 37.270 -38 N N 119.130 -39 V H 6.250 -39 V C 177.700 -39 V CA 64.920 -39 V CB 31.150 -39 V N 114.690 -40 S H 7.490 -40 S C 177.890 -40 S CA 62.740 -40 S CB 64.680 -40 S N 112.890 -41 R H 7.500 -41 R C 178.010 -41 R CA 58.720 -41 R CB 29.630 -41 R N 113.880 -42 D H 6.890 -42 D C 175.820 -42 D CA 57.300 -42 D CB 42.220 -42 D N 118.150 -43 L H 7.010 -43 L C 177.280 -43 L CA 56.140 -43 L CB 46.210 -43 L N 116.520 -44 F H 9.130 -44 F C 174.730 -44 F CA 57.380 -44 F CB 42.890 -44 F N 117.160 -45 E H 9.170 -45 E C 174.490 -45 E CA 56.430 -45 E CB 35.160 -45 E N 124.510 -46 G H 8.800 -46 G C 173.700 -46 G CA 43.660 -46 G N 114.320 -47 L H 9.700 -47 L C 176.630 -47 L CA 58.320 -47 L CB 41.100 -47 L N 120.150 -48 L H 6.690 -48 L C 174.340 -48 L CA 55.210 -48 L CB 46.640 -48 L N 113.400 -49 I H 8.690 -49 I C 175.440 -49 I CA 60.010 -49 I CB 42.050 -49 I N 112.280 -50 S H 8.140 -50 S C 174.170 -50 S CA 58.690 -50 S CB 64.310 -50 S N 117.280 -51 D H 8.640 -51 D C 179.750 -51 D CA 52.650 -51 D CB 40.920 -51 D N 122.600 -52 V H 7.820 -52 V C 177.270 -52 V CA 64.470 -52 V CB 31.150 -52 V N 109.690 -53 E H 8.230 -53 E C 175.070 -53 E CA 55.420 -53 E CB 29.500 -53 E N 120.780 -54 G H 7.970 -54 G C 174.790 -54 G CA 45.730 -54 G N 105.880 -55 H H 8.700 -55 H C 173.500 -55 H CA 52.920 -55 H CB 28.030 -55 H N 121.510 -56 P C 176.530 -56 P CA 63.890 -56 P CB 31.520 -57 S H 9.520 -57 S CA 57.080 -57 S CB 66.050 -57 S N 121.750 -58 P C 175.540 -58 P CA 66.660 -58 P CB 33.300 -59 G H 7.850 -59 G C 173.340 -59 G CA 44.890 -59 G N 114.210 -60 V H 8.930 -60 V C 176.530 -60 V CA 66.730 -60 V CB 32.200 -60 V N 127.600 -61 A H 8.830 -61 A C 174.610 -61 A CA 51.760 -61 A CB 19.960 -61 A N 118.350 -62 E H 8.510 -62 E C 176.440 -62 E CA 56.570 -62 E CB 30.950 -62 E N 118.720 -63 K H 7.750 -63 K C 174.180 -63 K CA 55.540 -63 K CB 35.310 -63 K N 114.650 -64 W H 7.810 -64 W C 173.760 -64 W CA 56.360 -64 W CB 32.120 -64 W N 119.820 -65 E H 8.350 -65 E C 174.080 -65 E CA 54.960 -65 E CB 32.320 -65 E N 114.980 -66 N H 8.370 -66 N C 172.630 -66 N CA 52.410 -66 N CB 42.940 -66 N N 114.200 -67 K H 8.260 -67 K C 176.740 -67 K CA 54.870 -67 K CB 33.420 -67 K N 120.090 -68 D H 9.040 -68 D C 173.940 -68 D CA 56.020 -68 D CB 39.750 -68 D N 125.750 -69 F H 8.070 -69 F C 175.660 -69 F CA 58.710 -69 F CB 37.190 -69 F N 108.550 -70 K H 8.310 -70 K C 174.470 -70 K CA 57.870 -70 K CB 35.680 -70 K N 120.330 -71 V H 7.180 -71 V C 176.770 -71 V CA 61.690 -71 V CB 33.700 -71 V N 118.120 -72 W H 9.830 -72 W C 174.050 -72 W CA 56.350 -72 W CB 31.860 -72 W N 131.830 -73 T H 8.710 -73 T C 172.560 -73 T CA 62.750 -73 T CB 69.560 -73 T N 120.500 -74 F H 9.500 -74 F C 174.210 -74 F CA 57.460 -74 F CB 41.520 -74 F N 122.900 -75 H H 8.950 -75 H C 174.160 -75 H CA 54.920 -75 H CB 28.210 -75 H N 123.350 -76 L H 9.250 -76 L C 177.010 -76 L CA 55.270 -76 L CB 40.730 -76 L N 125.760 -77 R H 8.570 -77 R C 178.200 -77 R CA 55.960 -77 R CB 29.810 -77 R N 121.820 -78 E H 8.940 -78 E C 176.820 -78 E CA 58.960 -78 E CB 28.960 -78 E N 123.040 -79 N H 8.210 -79 N C 174.900 -79 N CA 52.270 -79 N CB 36.980 -79 N N 112.460 -80 A H 6.970 -80 A C 176.970 -80 A CA 53.700 -80 A CB 18.380 -80 A N 121.500 -81 K H 8.410 -81 K C 176.900 -81 K CA 56.650 -81 K CB 38.510 -81 K N 126.020 -82 W H 9.310 -82 W C 179.890 -82 W CA 56.800 -82 W CB 31.770 -82 W N 120.970 -83 S C 175.130 -83 S CA 61.550 -83 S CB 62.090 -84 D H 7.600 -84 D C 177.520 -84 D CA 53.540 -84 D CB 40.390 -84 D N 120.310 -85 G H 8.730 -85 G C 174.370 -85 G CA 45.290 -85 G N 108.720 -86 T H 8.040 -86 T C 172.430 -86 T CA 61.060 -86 T CB 69.230 -86 T N 115.570 -87 P C 177.420 -87 P CA 64.030 -87 P CB 31.790 -88 V H 7.860 -88 V C 176.640 -88 V CA 61.680 -88 V CB 30.740 -88 V N 123.210 -89 T H 9.130 -89 T C 177.140 -89 T CA 59.760 -89 T CB 74.290 -89 T N 115.770 -90 A H 8.760 -90 A C 179.140 -90 A CA 54.890 -90 A CB 19.060 -90 A N 120.740 -91 H H 7.340 -91 H C 178.720 -91 H CA 58.200 -91 H CB 28.800 -91 H N 114.710 -92 D H 7.670 -92 D C 180.170 -92 D CA 58.600 -92 D CB 41.710 -92 D N 119.140 -93 F H 6.900 -93 F C 175.820 -93 F CA 64.060 -93 F CB 37.660 -93 F N 120.390 -94 V H 7.770 -94 V C 176.480 -94 V CA 67.190 -94 V CB 32.270 -94 V N 120.220 -95 Y H 7.720 -95 Y C 178.250 -95 Y CA 61.220 -95 Y CB 39.290 -95 Y N 115.900 -97 W C 178.240 -97 W CA 59.740 -97 W CB 28.080 -98 Q H 7.620 -98 Q C 177.090 -98 Q CA 60.100 -98 Q CB 27.170 -98 Q N 116.270 -99 R H 7.630 -99 R C 178.720 -99 R CA 59.820 -99 R CB 29.340 -99 R N 119.780 -100 L H 7.850 -100 L C 177.060 -100 L CA 57.840 -100 L CB 41.050 -100 L N 121.100 -101 A H 7.210 -101 A C 177.100 -101 A CA 53.480 -101 A CB 19.870 -101 A N 117.060 -102 D H 7.210 -102 D C 176.890 -102 D CA 52.650 -102 D CB 42.010 -102 D N 116.930 -103 P C 179.990 -103 P CA 65.490 -103 P CB 31.780 -104 N H 8.820 -104 N C 177.110 -104 N CA 56.200 -104 N CB 38.580 -104 N N 115.920 -105 T H 8.040 -105 T C 174.150 -105 T CA 63.420 -105 T CB 68.030 -105 T N 117.370 -106 A H 7.410 -106 A C 177.510 -106 A CA 52.440 -106 A CB 16.000 -106 A N 119.430 -107 S H 8.770 -107 S C 177.940 -107 S CA 57.040 -107 S CB 64.800 -107 S N 114.230 -108 P C 177.790 -108 P CA 64.250 -108 P CB 32.320 -109 Y H 8.230 -109 Y C 176.190 -109 Y CA 57.360 -109 Y CB 38.100 -109 Y N 114.890 -110 A H 7.360 -110 A C 179.100 -110 A CA 56.790 -110 A CB 18.890 -110 A N 125.130 -111 S H 8.000 -111 S C 177.020 -111 S CA 59.560 -111 S CB 63.140 -111 S N 104.680 -112 Y H 8.290 -112 Y C 178.480 -112 Y CA 62.040 -112 Y CB 39.100 -112 Y N 128.340 -113 L H 7.140 -113 L C 179.890 -113 L CA 56.510 -113 L CB 41.550 -113 L N 112.360 -114 Q H 7.360 -114 Q C 179.710 -114 Q CA 58.860 -114 Q CB 28.470 -114 Q N 116.060 -115 Y H 7.150 -115 Y C 177.010 -115 Y CA 59.490 -115 Y CB 36.790 -115 Y N 117.950 -116 G H 6.820 -116 G C 170.650 -116 G CA 44.690 -116 G N 99.810 -117 H H 6.940 -117 H C 173.730 -117 H CA 56.200 -117 H CB 25.180 -117 H N 106.340 -118 I H 6.430 -118 I C 177.940 -118 I CA 63.020 -118 I CB 37.740 -118 I N 116.220 -119 A H 9.650 -119 A C 178.140 -119 A CA 55.580 -119 A CB 17.860 -119 A N 132.530 -120 N H 8.910 -120 N C 176.380 -120 N CA 55.750 -120 N CB 36.750 -120 N N 111.070 -121 I H 8.000 -121 I C 175.050 -121 I CA 62.090 -121 I CB 37.530 -121 I N 118.730 -122 D H 8.260 -122 D C 179.350 -122 D CA 58.300 -122 D CB 39.510 -122 D N 122.530 -123 D H 7.860 -123 D C 178.470 -123 D CA 56.830 -123 D CB 40.610 -123 D N 119.080 -124 I H 7.980 -124 I C 180.720 -124 I CA 64.410 -124 I CB 38.190 -124 I N 123.100 -125 I H 8.390 -125 I C 177.530 -125 I CA 65.380 -125 I CB 37.430 -125 I N 122.540 -126 A H 7.260 -126 A C 177.920 -126 A CA 52.410 -126 A CB 19.380 -126 A N 117.170 -127 G H 7.830 -127 G C 174.910 -127 G CA 45.750 -127 G N 106.740 -128 K H 8.350 -128 K C 176.620 -128 K CA 57.130 -128 K CB 33.510 -128 K N 118.390 -129 K H 6.940 -129 K C 172.760 -129 K CA 53.520 -129 K CB 36.100 -129 K N 117.060 -130 P C 177.830 -130 P CA 61.910 -130 P CB 32.290 -131 A H 8.850 -131 A C 178.310 -131 A CA 55.170 -131 A CB 17.680 -131 A N 122.620 -132 T H 7.060 -132 T C 175.970 -132 T CA 63.200 -132 T CB 68.090 -132 T N 103.220 -133 D H 8.020 -133 D C 176.950 -133 D CA 54.940 -133 D CB 39.650 -133 D N 121.230 -134 L H 7.750 -134 L C 179.320 -134 L CA 56.480 -134 L CB 41.990 -134 L N 125.730 -135 G H 8.280 -135 G C 172.850 -135 G CA 49.880 -135 G N 113.990 -136 V H 8.890 -136 V C 175.020 -136 V CA 58.400 -136 V CB 34.750 -136 V N 115.450 -137 K H 8.450 -137 K C 173.700 -137 K CA 56.060 -137 K CB 37.330 -137 K N 120.350 -138 A H 8.930 -138 A C 176.740 -138 A CA 49.890 -138 A CB 18.170 -138 A N 127.050 -139 L H 8.060 -139 L C 177.970 -139 L CA 57.160 -139 L CB 40.720 -139 L N 125.510 -140 D H 8.080 -140 D C 176.350 -140 D CA 53.310 -140 D CB 40.270 -140 D N 112.020 -141 D H 8.700 -141 D C 177.960 -141 D CA 58.280 -141 D CB 40.330 -141 D N 114.460 -142 H H 8.640 -142 H C 173.940 -142 H CA 55.050 -142 H CB 29.800 -142 H N 113.640 -143 T H 7.210 -143 T C 172.090 -143 T CA 63.150 -143 T CB 69.320 -143 T N 118.350 -144 F H 8.960 -144 F C 171.990 -144 F CA 55.110 -144 F CB 43.810 -144 F N 130.350 -145 E H 9.260 -145 E C 174.630 -145 E CA 54.950 -145 E CB 34.510 -145 E N 130.510 -146 V H 9.780 -146 V C 174.470 -146 V CA 60.990 -146 V CB 34.650 -146 V N 131.510 -147 T H 9.310 -147 T C 172.790 -147 T CA 63.320 -147 T CB 70.560 -147 T N 125.190 -148 L H 9.420 -148 L C 177.900 -148 L CA 52.880 -148 L CB 42.310 -148 L N 126.100 -149 S H 9.140 -149 S C 174.030 -149 S CA 59.050 -149 S CB 64.380 -149 S N 112.090 -150 E H 7.490 -150 E C 171.010 -150 E CA 53.230 -150 E CB 31.130 -150 E N 118.370 -168 P C 175.580 -168 P CA 61.180 -168 P CB 27.670 -169 K H 8.320 -169 K C 177.000 -169 K CA 59.870 -169 K CB 32.310 -169 K N 130.910 -170 S H 8.410 -170 S C 176.850 -170 S CA 60.920 -170 S CB 62.110 -170 S N 110.270 -171 A H 6.770 -171 A C 179.050 -171 A CA 54.440 -171 A CB 18.090 -171 A N 123.270 -172 V H 7.620 -172 V C 180.710 -172 V CA 66.520 -172 V CB 30.730 -172 V N 120.260 -173 E H 8.420 -173 E C 178.310 -173 E CA 59.270 -173 E CB 28.870 -173 E N 117.740 -174 K H 7.050 -174 K C 178.450 -174 K CA 58.970 -174 K CB 32.870 -174 K N 117.340 -175 F H 8.220 -175 F C 177.880 -175 F CA 57.920 -175 F CB 40.330 -175 F N 113.110 -176 G H 8.410 -176 G C 175.970 -176 G CA 46.750 -176 G N 114.340 -177 D H 8.990 -177 D C 177.800 -177 D CA 56.640 -177 D CB 40.090 -177 D N 124.180 -178 K H 7.840 -178 K C 179.270 -178 K CA 55.860 -178 K CB 30.940 -178 K N 117.200 -179 W H 8.690 -179 W C 173.610 -179 W CA 61.020 -179 W CB 27.400 -179 W N 124.720 -180 T H 6.170 -180 T C 174.630 -180 T CA 60.590 -180 T CB 68.590 -180 T N 101.740 -181 Q H 6.980 -181 Q CA 54.910 -181 Q CB 26.670 -181 Q N 117.930 -182 P C 177.250 -182 P CA 66.540 -182 P CB 31.470 -183 A H 8.190 -183 A C 177.320 -183 A CA 53.960 -183 A CB 18.560 -183 A N 115.320 -184 N H 7.490 -184 N C 175.240 -184 N CA 52.760 -184 N CB 39.890 -184 N N 112.930 -185 I H 7.400 -185 I C 174.210 -185 I CA 64.510 -185 I CB 38.160 -185 I N 121.100 -186 V H 6.420 -186 V C 174.280 -186 V CA 61.350 -186 V CB 35.800 -186 V N 123.960 -187 T H 8.590 -187 T C 175.380 -187 T CA 60.930 -187 T CB 69.660 -187 T N 110.970 -188 N H 7.660 -188 N C 174.690 -188 N CA 53.270 -188 N CB 39.050 -188 N N 117.740 -189 G H 8.380 -189 G C 170.780 -189 G CA 42.820 -189 G N 111.090 -190 A H 7.970 -190 A C 176.910 -190 A CA 53.630 -190 A CB 20.510 -190 A N 118.440 -191 Y H 8.000 -191 Y C 173.000 -191 Y CA 57.940 -191 Y CB 42.130 -191 Y N 114.720 -192 K H 9.420 -192 K C 175.400 -192 K CA 53.800 -192 K CB 35.730 -196 W H 8.920 -196 W C 173.940 -196 W CA 55.310 -196 W CB 31.460 -196 W N 125.710 -197 V H 9.220 -197 V C 176.330 -197 V CA 61.410 -197 V CB 31.730 -197 V N 128.630 -198 V H 8.550 -198 V C 176.700 -198 V CA 64.750 -198 V CB 30.950 -198 V N 131.820 -199 N C 174.280 -199 N CA 55.690 -199 N CB 41.730 -200 E H 8.350 -200 E C 174.590 -200 E CA 59.020 -200 E CB 32.580 -200 E N 118.270 -201 R H 8.500 -201 R C 173.140 -201 R CA 56.660 -201 R CB 30.880 -201 R N 111.140 -202 I H 8.420 -202 I C 174.080 -202 I CA 61.490 -202 I CB 40.920 -202 I N 121.740 -203 V H 9.130 -203 V C 175.020 -203 V CA 61.430 -203 V CB 33.340 -203 V N 126.940 -204 L H 9.720 -204 L C 175.730 -204 L CA 52.660 -204 L CB 41.690 -204 L N 127.530 -205 E H 8.990 -205 E C 174.990 -205 E CA 53.140 -205 E CB 34.080 -205 E N 117.750 -206 R H 8.060 -206 R C 174.180 -206 R CA 57.730 -206 R CB 31.780 -206 R N 123.360 -207 N H 8.530 -207 N CA 49.020 -207 N CB 38.130 -207 N N 122.940 -208 P C 176.890 -208 P CA 63.570 -208 P CB 31.600 -209 Q H 6.780 -209 Q C 175.890 -209 Q CA 55.060 -209 Q CB 28.680 -209 Q N 112.670 -210 Y H 7.320 -210 Y C 180.260 -210 Y CA 57.200 -210 Y CB 38.260 -210 Y N 120.920 -211 W H 7.900 -211 W C 176.240 -211 W CA 59.830 -211 W CB 27.400 -211 W N 131.320 -212 D H 3.560 -212 D C 178.370 -212 D CA 51.570 -212 D CB 39.720 -212 D N 119.170 -213 N H 7.390 -213 N C 176.560 -213 N CA 57.390 -213 N CB 39.680 -213 N N 119.270 -214 A H 8.760 -214 A C 179.290 -214 A CA 54.800 -214 A CB 17.550 -214 A N 119.410 -215 K H 7.360 -215 K C 177.370 -215 K CA 55.710 -215 K CB 31.470 -215 K N 113.760 -216 T H 7.710 -216 T C 174.160 -216 T CA 64.310 -216 T CB 68.740 -216 T N 123.470 -217 V H 8.250 -217 V CA 64.120 -217 V CB 33.910 -217 V N 129.080 -218 I H 9.500 -218 I C 177.560 -218 I CA 62.010 -218 I CB 36.090 -218 I N 120.510 -219 N H 8.740 -219 N C 176.000 -219 N CA 55.720 -219 N CB 40.570 -219 N N 125.700 -220 Q H 7.250 -220 Q C 172.800 -220 Q CA 55.430 -220 Q CB 33.670 -220 Q N 118.550 -221 V H 8.500 -221 V C 172.270 -221 V CA 57.710 -221 V CB 33.870 -221 V N 123.120 -222 T H 8.470 -222 T C 172.820 -222 T CA 61.430 -222 T CB 70.750 -222 T N 124.360 -223 Y H 9.560 -223 Y C 176.970 -223 Y CA 57.760 -223 Y CB 40.420 -223 Y N 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55.650 -359 L CB 40.430 -359 L N 124.260 -360 T H 8.210 -360 T C 173.470 -360 T CA 60.890 -360 T CB 71.360 -360 T N 124.690 -361 F H 8.230 -361 F C 171.870 -361 F CA 56.470 -361 F CB 41.190 -361 F N 120.900 -362 D H 9.600 -362 D C 175.160 -362 D CA 53.260 -362 D CB 42.740 -362 D N 120.220 -363 L H 9.120 -363 L C 173.840 -363 L CA 54.040 -363 L CB 44.680 -363 L N 127.090 -364 L H 9.030 -364 L C 175.620 -364 L CA 53.920 -364 L CB 44.290 -364 L N 129.340 -365 Y H 8.830 -365 Y C 170.990 -365 Y CA 56.350 -365 Y CB 41.380 -365 Y N 122.180 -366 N H 7.160 -366 N C 174.370 -366 N CA 50.970 -366 N CB 37.070 -366 N N 114.900 -367 T H 7.670 -367 T C 175.270 -367 T CA 65.060 -367 T CB 69.860 -367 T N 116.610 -368 S H 7.630 -368 S C 174.620 -368 S CA 58.300 -368 S CB 63.740 -368 S N 123.640 -372 K C 176.470 -372 K CA 60.020 -372 K CB 32.550 -373 K H 7.380 -373 K C 180.400 -373 K CA 59.860 -373 K CB 31.830 -373 K N 118.590 -374 L H 7.790 -374 L C 176.800 -374 L CA 58.510 -374 L CB 40.410 -374 L N 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55.200 -431 L CB 42.300 -431 L N 118.090 -433 D CA 53.040 -433 D CB 40.330 -434 S H 7.590 -434 S C 179.020 -434 S CA 58.840 -434 S CB 63.880 -434 S N 114.080 -435 S H 9.230 -435 S C 174.920 -435 S CA 61.040 -435 S CB 63.250 -435 S N 126.800 -436 N H 8.180 -436 N C 173.710 -436 N CA 53.130 -436 N CB 39.810 -436 N N 116.800 -437 N H 7.170 -437 N C 176.860 -437 N CA 51.930 -437 N CB 36.810 -437 N N 119.820 -438 T H 7.930 -438 T C 174.590 -438 T CA 62.590 -438 T CB 66.020 -438 T N 116.420 -439 A H 7.070 -439 A C 177.260 -439 A CA 52.860 -439 A CB 17.080 -439 A N 120.480 -440 H H 7.470 -440 H C 173.320 -440 H CA 56.330 -440 H CB 25.280 -440 H N 112.420 -441 Y H 8.110 -441 Y C 174.500 -441 Y CA 57.730 -441 Y CB 39.990 -441 Y N 120.390 -442 K H 8.090 -442 K C 174.750 -442 K CA 54.250 -442 K CB 33.230 -442 K N 128.160 -443 S H 9.170 -443 S C 175.570 -443 S CA 53.460 -443 S CB 64.620 -443 S N 121.120 -444 P C 179.480 -444 P CA 64.650 -444 P CB 31.700 -445 A H 7.650 -445 A C 180.320 -445 A CA 54.910 -445 A CB 18.090 -445 A N 119.320 -446 F H 8.170 -446 F C 176.560 -446 F CA 62.950 -446 F CB 40.010 -446 F N 121.690 -447 D H 8.500 -447 D C 179.670 -447 D CA 57.200 -447 D CB 39.490 -447 D N 117.490 -448 K H 7.880 -448 K C 177.720 -448 K CA 59.020 -448 K CB 32.170 -448 K N 120.220 -449 L H 7.320 -449 L C 178.930 -449 L CA 58.320 -449 L CB 41.910 -449 L N 119.750 -450 I H 7.250 -450 I C 180.820 -450 I CA 61.210 -450 I CB 33.570 -450 I N 113.350 -451 A H 8.390 -451 A C 181.940 -451 A CA 55.960 -451 A CB 17.390 -451 A N 125.970 -452 D H 8.580 -452 D C 180.140 -452 D CA 57.440 -452 D CB 39.780 -452 D N 119.190 -453 T H 7.810 -453 T C 175.850 -453 T CA 65.730 -453 T CB 69.440 -453 T N 112.560 -454 L H 7.230 -454 L C 176.660 -454 L CA 56.160 -454 L CB 40.830 -454 L N 118.520 -455 K H 7.150 -455 K C 177.450 -455 K CA 55.720 -455 K CB 33.910 -455 K N 112.550 -456 V H 6.930 -456 V C 175.970 -456 V CA 61.480 -456 V CB 32.550 -456 V N 114.660 -457 A H 8.540 -457 A C 178.200 -457 A CA 54.220 -457 A CB 19.610 -457 A N 125.490 -458 D H 7.600 -458 D C 176.400 -458 D CA 53.680 -458 D CB 43.970 -458 D N 116.200 -459 D H 9.010 -459 D C 178.760 -459 D CA 57.740 -459 D CB 40.900 -459 D N 124.180 -460 T H 8.440 -460 T C 177.520 -460 T CA 66.700 -460 T CB 68.270 -460 T N 118.790 -461 Q H 8.210 -461 Q C 179.410 -461 Q CA 58.830 -461 Q CB 30.270 -461 Q N 122.610 -462 R H 7.980 -462 R C 177.060 -462 R CA 60.960 -462 R CB 29.260 -462 R N 121.240 -463 S H 8.200 -463 S C 177.550 -463 S CA 62.960 -463 S CB 66.830 -463 S N 113.100 -464 E H 7.640 -464 E C 179.370 -464 E CA 59.330 -464 E CB 28.730 -464 E N 123.120 -465 L H 7.440 -465 L C 180.190 -465 L CA 58.440 -465 L CB 41.660 -465 L N 121.370 -466 Y H 8.240 -466 Y C 178.960 -466 Y CA 58.450 -466 Y CB 36.460 -466 Y N 118.040 -467 A H 7.950 -467 A C 181.960 -467 A CA 55.380 -467 A CB 17.690 -467 A N 120.810 -468 K H 8.170 -468 K C 179.820 -468 K CA 59.510 -468 K CB 32.380 -468 K N 120.480 -469 A H 8.740 -469 A C 179.960 -469 A CA 55.820 -469 A CB 17.100 -469 A N 126.720 -470 E H 8.160 -470 E C 180.680 -470 E CA 60.230 -470 E CB 28.610 -470 E N 118.750 -471 Q H 8.390 -471 Q C 178.420 -471 Q CA 59.630 -471 Q CB 28.560 -471 Q N 120.680 -472 Q H 8.250 -472 Q C 176.770 -472 Q CA 58.680 -472 Q CB 28.130 -472 Q N 122.700 -473 L H 7.990 -473 L C 178.910 -473 L CA 58.360 -473 L CB 42.380 -473 L N 118.950 -474 D H 7.820 -474 D C 179.670 -474 D CA 57.680 -474 D CB 42.880 -474 D N 114.690 -475 K H 8.740 -475 K C 179.800 -475 K CA 59.580 -475 K CB 31.380 -475 K N 121.650 -476 D H 7.830 -476 D C 175.050 -476 D CA 55.150 -476 D CB 41.480 -476 D N 116.880 -477 S H 8.160 -477 S C 173.380 -477 S CA 57.920 -477 S CB 62.860 -477 S N 119.770 -478 A H 7.080 -478 A C 178.210 -478 A CA 54.620 -478 A CB 19.990 -478 A N 119.090 -479 I H 7.460 -479 I C 174.220 -479 I CA 58.400 -479 I CB 43.480 -479 I N 100.350 -480 V H 8.830 -480 V C 173.780 -480 V CA 59.390 -480 V CB 32.390 -480 V N 116.750 -481 P C 177.660 -481 P CA 63.950 -481 P CB 31.470 -482 V H 8.600 -482 V C 174.490 -482 V CA 65.000 -482 V CB 32.470 -482 V N 120.910 -483 Y H 7.680 -483 Y C 172.760 -483 Y CA 56.670 -483 Y CB 40.690 -483 Y N 112.670 -484 Y H 9.820 -484 Y C 176.710 -484 Y CA 55.960 -484 Y CB 38.680 -484 Y N 122.160 -485 Y H 8.690 -485 Y C 175.830 -485 Y CA 58.430 -485 Y CB 40.290 -485 Y N 124.090 -486 V H 7.470 -486 V C 175.500 -486 V CA 59.380 -486 V CB 34.480 -486 V N 108.490 -487 N CA 52.090 -488 A H 8.180 -488 A C 175.290 -488 A CA 50.210 -488 A CB 22.290 -488 A N 124.590 -489 R H 8.070 -489 R C 172.890 -489 R CA 54.290 -489 R CB 33.500 -489 R N 114.430 -490 L H 8.240 -490 L C 176.690 -490 L CA 53.240 -490 L CB 40.170 -490 L N 118.980 -491 V H 7.970 -491 V C 174.830 -491 V CA 61.530 -491 V CB 35.220 -491 V N 120.800 -494 W C 175.230 -494 W CA 56.010 -495 V H 7.290 -495 V C 174.970 -495 V CA 62.980 -495 V CB 29.490 -495 V N 123.670 -496 G H 9.160 -496 G C 173.070 -496 G CA 43.150 -496 G N 118.390 -497 G H 7.890 -497 G C 173.920 -497 G CA 45.250 -497 G N 106.440 -498 Y H 7.740 -498 Y C 175.610 -498 Y CA 57.870 -498 Y CB 38.370 -498 Y N 121.470 -499 T H 7.710 -499 T C 175.840 -499 T CA 61.620 -499 T CB 70.160 -499 T N 117.350 -500 G H 7.540 -500 G C 175.200 -500 G CA 46.000 -500 G N 112.190 -501 K H 7.450 -501 K C 174.990 -501 K CA 55.840 -501 K CB 32.960 -501 K N 116.230 -502 D H 7.640 -502 D C 176.650 -502 D CA 50.480 -502 D CB 42.710 -502 D N 118.590 -503 P C 174.500 -503 P CA 64.400 -503 P CB 30.620 -504 L H 8.060 -504 L C 176.870 -504 L CA 54.590 -504 L CB 41.660 -504 L N 119.780 -505 D H 8.190 -505 D CA 56.150 -505 D N 119.290 -506 N CA 52.390 -507 I H 7.110 -507 I C 174.970 -507 I CA 59.540 -507 I CB 36.940 -507 I N 122.370 -508 Y H 8.680 -508 Y C 177.610 -508 Y CA 56.470 -508 Y CB 38.590 -508 Y N 127.300 -509 V H 10.130 -509 V C 178.870 -509 V CA 67.300 -509 V CB 29.590 -509 V N 129.830 -510 K H 9.130 -510 K C 175.650 -510 K CA 58.610 -510 K N 118.710 -511 N H 8.110 -511 N C 174.800 -511 N CA 53.230 -511 N CB 38.700 -511 N N 118.960 -512 L H 7.560 -512 L C 176.070 -512 L CA 53.530 -512 L CB 43.010 -512 L N 119.990 -513 Y H 7.590 -513 Y C 172.630 -513 Y CA 56.840 -513 Y CB 38.890 -513 Y N 112.560 -514 I H 9.780 -514 I C 177.760 -514 I CA 58.390 -514 I CB 35.140 -514 I N 120.750 -515 I H 9.830 -515 I C 175.490 -515 I CA 62.520 -515 I CB 39.540 -515 I N 133.170 -516 K H 8.790 -516 K C 174.970 -516 K CA 59.230 -516 K CB 32.230 -516 K N 129.760 -517 H H 8.010 -517 H C 177.570 -517 H CA 56.640 -517 H CB 29.710 -517 H N 128.060 - -S2 -1 0.511092871857 A -2 0.533304668485 D -3 0.561760629281 V -4 0.602950644422 P -5 0.633775921349 A -6 0.664114915432 G -7 0.692087115827 V -8 0.702253177502 Q -9 0.742751101321 L -10 0.777711760732 A -11 0.83883280116 D -12 0.868964394555 K -13 0.89604940315 Q -14 0.903080925351 T -15 0.897511139757 L -16 0.866540818371 V -17 0.84587216084 R -18 0.840667147518 N -19 0.860028665688 N -20 0.858211149251 G -21 0.817323599129 S -22 0.745327190661 E -23 0.729801743293 V -24 0.751462748365 Q -25 0.813799827413 S -26 0.833153219794 L -27 0.841343114724 D -56 0.541009245875 P -109 0.75488572984 Y -112 0.886093402056 Y -118 0.868453103348 I -121 0.721198309923 I -184 0.887733065241 N -192 0.918826375554 K -198 0.849895910105 V -250 0.89502038265 I -270 0.912342150369 L -294 0.884630743603 K -295 0.838489318836 L -307 0.784841478208 K -322 0.905871702758 T -327 0.714287781225 L -336 0.745213526972 S -344 0.894502602635 A -352 0.661258137338 G -377 0.914921516011 A -394 0.842949950353 N -433 0.902053704037 D -434 0.896287029284 S -441 0.652903423835 Y -445 0.896455832234 A - -pH -5.60 diff --git a/train_model/shifts/HIVprotease.tab b/train_model/shifts/HIVprotease.tab deleted file mode 100644 index 6dcbc47..0000000 --- a/train_model/shifts/HIVprotease.tab +++ /dev/null @@ -1,575 +0,0 @@ -REMARK GDB System Tue Apr Tue Apr 17 01:20:47 2001 (2001.107.01.20) -REMARK Table Adjusted Chemical Shifts, File /u/delaglio/talos/shifts/HIVprotease.tab, ID 3 -REMARK 4 Variables, 455 Entries -REMARK # prolines were missing N shifts, eliminated! -REMARK # HIV-1 Protease Compexed with the Inhibtor DMP 323 -REMARK # 67 CYS is oxidized in PDB. -REMARK # large B factors: -REMARK # 1 68 G N 104.11 -REMARK # 1 68 G C 174.05 -REMARK # 1 68 G CA 45.54 -REMARK # 1 68 G HA2 4.13 -REMARK # 1 68 G HA3 3.68 -REMARK Adjusted C by adding 0.40 2001.107.01.20 - -DATA DB_NAME dbase -DATA TAB_NAME Adjusted Chemical Shifts -DATA TAB_ID 3 -DATA FIRST_RESID 1 -DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI -DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 Q N 121.481 - 2 Q C 175.120 - 2 Q CA 55.700 - 2 Q HA 5.016 - 2 Q CB 31.150 - 3 V N 129.491 - 3 V C 176.880 - 3 V CA 62.100 - 3 V HA 4.536 - 3 V CB 33.350 - 4 T N 117.311 - 4 T C 175.910 - 4 T CA 61.090 - 4 T HA 4.666 - 4 T CB 70.220 - 6 W N 121.721 - 6 W C 176.440 - 6 W CA 59.240 - 6 W HA 4.426 - 6 W CB 29.150 - 7 Q N 115.241 - 7 Q C 176.150 - 7 Q CA 53.220 - 7 Q HA 4.786 - 7 Q CB 31.700 - 8 R N 122.351 - 8 R C 177.090 - 8 R CA 56.050 - 8 R HA 4.226 - 8 R CB 30.730 - 10 L N 127.871 - 10 L C 178.140 - 10 L CA 53.660 - 10 L HA 5.296 - 10 L CB 44.070 - 11 V N 117.531 - 11 V C 174.870 - 11 V CA 58.930 - 11 V HA 4.916 - 11 V CB 36.030 - 12 T N 117.991 - 12 T C 175.380 - 12 T CA 62.650 - 12 T HA 5.066 - 12 T CB 69.780 - 13 I N 121.891 - 13 I C 173.850 - 13 I CA 58.590 - 13 I HA 5.356 - 13 I CB 41.190 - 14 K N 121.981 - 14 K C 176.320 - 14 K CA 54.700 - 14 K HA 5.556 - 14 K CB 35.700 - 15 I N 125.861 - 15 I C 175.670 - 15 I CA 59.200 - 15 I HA 4.746 - 15 I CB 40.600 - 16 G N 120.111 - 16 G C 175.860 - 16 G CA 47.190 - 16 G HA2 3.966 - 16 G HA3 3.866 - 17 G N 107.271 - 17 G C 173.840 - 17 G CA 45.240 - 17 G HA2 3.746 - 17 G HA3 4.276 - 18 Q N 120.771 - 18 Q C 174.590 - 18 Q CA 54.580 - 18 Q HA 4.736 - 18 Q CB 31.660 - 19 L N 124.361 - 19 L C 177.950 - 19 L CA 54.310 - 19 L HA 5.436 - 19 L CB 43.110 - 20 K N 123.351 - 20 K C 174.670 - 20 K CA 53.950 - 20 K HA 4.876 - 20 K CB 37.240 - 21 E N 122.101 - 21 E C 176.740 - 21 E CA 55.260 - 21 E HA 5.256 - 21 E CB 31.810 - 22 A N 127.671 - 22 A C 173.750 - 22 A CA 51.010 - 22 A HA 4.886 - 22 A CB 24.920 - 23 L N 122.971 - 23 L C 176.910 - 23 L CA 53.650 - 23 L HA 4.666 - 23 L CB 46.300 - 24 L N 124.941 - 24 L C 176.010 - 24 L CA 55.260 - 24 L HA 4.406 - 24 L CB 40.940 - 25 D N 129.161 - 25 D C 174.500 - 25 D CA 52.780 - 25 D HA 4.746 - 25 D CB 43.110 - 26 T N 112.391 - 26 T C 175.470 - 26 T CA 64.840 - 26 T HA 3.796 - 26 T CB 69.320 - 27 G N 108.591 - 27 G C 172.590 - 27 G CA 45.780 - 27 G HA2 3.936 - 27 G HA3 3.776 - 28 A N 125.981 - 28 A C 176.390 - 28 A CA 50.330 - 28 A HA 3.776 - 28 A CB 20.860 - 29 D N 125.501 - 29 D C 176.410 - 29 D CA 58.080 - 29 D HA 4.256 - 29 D CB 41.910 - 30 D N 118.671 - 30 D C 173.540 - 30 D CA 52.870 - 30 D HA 5.236 - 30 D CB 44.750 - 31 T N 118.331 - 31 T C 174.470 - 31 T CA 63.350 - 31 T HA 4.926 - 31 T CB 72.160 - 32 V N 128.201 - 32 V C 173.030 - 32 V CA 59.410 - 32 V HA 5.376 - 32 V CB 34.430 - 33 L N 127.671 - 33 L C 175.400 - 33 L CA 52.230 - 33 L HA 5.166 - 33 L CB 45.150 - 34 E N 117.051 - 34 E C 174.980 - 34 E CA 55.430 - 34 E HA 4.606 - 34 E CB 30.330 - 35 E N 117.431 - 35 E C 176.120 - 35 E CA 58.450 - 35 E HA 3.776 - 35 E CB 30.190 - 36 M N 121.211 - 36 M C 173.810 - 36 M CA 54.780 - 36 M HA 4.676 - 36 M CB 34.330 - 37 S N 116.771 - 37 S C 174.000 - 37 S CA 57.630 - 37 S HA 4.666 - 37 S CB 63.260 - 38 L N 127.471 - 38 L C 174.510 - 38 L CA 52.040 - 38 L HA 4.756 - 38 L CB 43.740 - 40 G N 107.061 - 40 G C 174.750 - 40 G CA 44.600 - 40 G HA2 4.716 - 40 G HA3 4.086 - 41 R N 120.031 - 41 R C 175.390 - 41 R CA 56.200 - 41 R HA 4.496 - 41 R CB 31.300 - 42 W N 119.201 - 42 W C 175.980 - 42 W CA 53.890 - 42 W HA 5.286 - 42 W CB 31.360 - 43 K N 119.191 - 43 K C 174.760 - 43 K CA 53.240 - 43 K HA 4.996 - 43 K CB 35.040 - 45 K N 122.601 - 45 K C 173.500 - 45 K CA 55.620 - 45 K HA 4.736 - 45 K CB 36.950 - 46 M N 122.661 - 46 M C 176.580 - 46 M CA 54.270 - 46 M HA 5.686 - 46 M CB 35.040 - 47 I N 118.551 - 47 I C 174.370 - 47 I CA 59.330 - 47 I HA 4.836 - 47 I CB 41.570 - 48 G N 111.821 - 48 G C 172.720 - 48 G CA 44.600 - 48 G HA2 4.096 - 48 G HA3 2.916 - 49 G N 108.931 - 49 G C 175.120 - 49 G CA 45.290 - 49 G HA2 4.216 - 49 G HA3 3.496 - 50 I N 122.971 - 50 I C 175.830 - 50 I CA 63.550 - 50 I HA 4.176 - 50 I CB 38.440 - 51 G N 110.651 - 51 G C 173.090 - 51 G CA 44.340 - 51 G HA2 3.776 - 51 G HA3 3.466 - 52 G N 106.361 - 52 G C 171.790 - 52 G CA 44.470 - 52 G HA2 4.686 - 52 G HA3 3.796 - 53 F N 120.291 - 53 F C 177.380 - 53 F CA 56.760 - 53 F HA 5.596 - 53 F CB 42.640 - 54 I N 113.671 - 54 I C 174.130 - 54 I CA 59.730 - 54 I HA 4.876 - 54 I CB 42.520 - 55 K N 124.421 - 55 K C 176.970 - 55 K CA 56.250 - 55 K HA 5.076 - 55 K CB 33.480 - 56 V N 116.501 - 56 V C 175.200 - 56 V CA 58.190 - 56 V HA 5.206 - 56 V CB 35.880 - 57 R N 120.241 - 57 R C 175.450 - 57 R CA 55.530 - 57 R HA 4.826 - 57 R CB 32.330 - 58 Q N 124.801 - 58 Q C 175.350 - 58 Q CA 55.990 - 58 Q HA 5.066 - 58 Q CB 30.490 - 59 Y N 129.911 - 59 Y C 174.770 - 59 Y CA 57.680 - 59 Y HA 5.026 - 59 Y CB 41.110 - 60 D N 121.731 - 60 D C 175.540 - 60 D CA 53.940 - 60 D HA 5.186 - 60 D CB 43.850 - 61 Q N 115.571 - 61 Q C 174.490 - 61 Q CA 56.650 - 61 Q HA 3.556 - 61 Q CB 26.910 - 62 I N 123.131 - 62 I C 175.210 - 62 I CA 57.730 - 62 I HA 4.426 - 62 I CB 37.020 - 63 L N 128.601 - 63 L C 176.160 - 63 L CA 55.070 - 63 L HA 5.026 - 63 L CB 42.860 - 64 I N 128.391 - 64 I C 174.020 - 64 I CA 59.910 - 64 I HA 4.836 - 64 I CB 42.050 - 65 E N 125.801 - 65 E C 176.650 - 65 E CA 54.830 - 65 E HA 5.316 - 65 E CB 31.870 - 66 I N 125.621 - 66 I C 175.230 - 66 I CA 60.360 - 66 I HA 4.506 - 66 I CB 40.340 - 67 C N 126.971 - 67 C C 175.810 - 67 C CA 59.880 - 67 C HA 4.256 - 67 C CB 26.510 - 69 H N 120.001 - 69 H C 174.550 - 69 H CA 54.700 - 69 H HA 4.896 - 69 H CB 29.870 - 70 K N 125.761 - 70 K C 175.320 - 70 K CA 57.230 - 70 K HA 4.706 - 70 K CB 33.360 - 71 A N 128.631 - 71 A C 174.660 - 71 A CA 51.090 - 71 A HA 4.786 - 71 A CB 22.440 - 72 I N 120.911 - 72 I C 177.300 - 72 I CA 59.160 - 72 I HA 5.346 - 72 I CB 40.660 - 73 G N 114.511 - 73 G C 171.510 - 73 G CA 46.010 - 73 G HA2 4.526 - 73 G HA3 3.946 - 74 T N 119.211 - 74 T C 175.460 - 74 T CA 63.430 - 74 T HA 5.266 - 74 T CB 70.680 - 75 V N 124.171 - 75 V C 173.190 - 75 V CA 60.800 - 75 V HA 4.536 - 75 V CB 36.230 - 76 L N 125.731 - 76 L C 176.490 - 76 L CA 52.550 - 76 L HA 5.606 - 76 L CB 41.850 - 77 V N 122.001 - 77 V C 177.410 - 77 V CA 60.180 - 77 V HA 5.436 - 77 V CB 35.570 - 78 G N 114.691 - 78 G C 171.790 - 78 G CA 46.150 - 78 G HA2 4.386 - 78 G HA3 4.386 - 80 T N 120.261 - 80 T C 173.830 - 80 T CA 56.660 - 80 T HA 4.916 - 80 T CB 70.490 - 82 V N 115.791 - 82 V C 173.750 - 82 V CA 59.640 - 82 V HA 4.356 - 82 V CB 35.830 - 83 N N 124.521 - 83 N C 174.530 - 83 N CA 53.900 - 83 N HA 5.166 - 83 N CB 38.570 - 84 I N 128.011 - 84 I C 174.880 - 84 I CA 61.430 - 84 I HA 4.426 - 84 I CB 42.650 - 85 I N 127.171 - 85 I C 175.200 - 85 I CA 58.540 - 85 I HA 4.416 - 85 I CB 35.430 - 86 G N 115.031 - 86 G C 177.180 - 86 G CA 43.540 - 86 G HA2 5.266 - 86 G HA3 3.706 - 87 R N 117.581 - 87 R C 177.320 - 87 R CA 61.420 - 87 R HA 3.766 - 87 R CB 30.000 - 88 N N 118.031 - 88 N C 175.910 - 88 N CA 57.080 - 88 N HA 4.466 - 88 N CB 36.810 - 89 L N 118.331 - 89 L C 179.220 - 89 L CA 55.580 - 89 L HA 4.556 - 89 L CB 42.410 - 90 L N 120.961 - 90 L C 179.620 - 90 L CA 58.100 - 90 L HA 3.806 - 90 L CB 41.740 - 91 T N 108.031 - 91 T C 178.770 - 91 T CA 64.160 - 91 T HA 3.836 - 91 T CB 68.440 - 92 Q N 121.461 - 92 Q C 178.020 - 92 Q CA 58.290 - 92 Q HA 4.326 - 92 Q CB 29.300 - 93 I N 110.151 - 93 I C 175.150 - 93 I CA 60.790 - 93 I HA 4.476 - 93 I CB 37.700 - 94 G N 109.241 - 94 G C 174.890 - 94 G CA 46.010 - 94 G HA2 4.196 - 94 G HA3 3.966 - 95 A N 121.631 - 95 A C 176.800 - 95 A CA 51.730 - 95 A HA 5.486 - 95 A CB 19.850 - 96 T N 110.211 - 96 T C 174.210 - 96 T CA 59.820 - 96 T HA 4.796 - 96 T CB 72.640 - 97 L N 122.781 - 97 L C 175.850 - 97 L CA 53.620 - 97 L HA 5.566 - 97 L CB 45.870 - 98 N N 123.951 - 98 N C 173.690 - 98 N CA 53.120 - 98 N HA 5.656 - 98 N CB 42.090 - 99 F N 123.541 - 99 F C 179.010 - 99 F CA 58.920 - 99 F HA 4.566 - 99 F CB 38.480 - -S2 -2 0.634961052575 Q -3 0.64263553278 V -4 0.668125820516 T -6 0.777764131332 W -7 0.833487867253 Q -8 0.853901862721 R -10 0.885217848014 L -11 0.898890629445 V -12 0.90019639264 T -13 0.908874632903 I -14 0.89705211716 K -15 0.85953031304 I -16 0.810933700347 G -17 0.783287174121 G -18 0.805175147134 Q -19 0.84246508764 L -20 0.882852953688 K -21 0.884372851576 E -22 0.871550227317 A -23 0.826274425137 L -24 0.793903389541 L -25 0.768120616463 D -26 0.776048219605 T -27 0.802606857297 G -28 0.845170720143 A -29 0.878131390811 D -30 0.892236589146 D -31 0.902923550126 T -32 0.912855594335 V -33 0.899006261479 L -34 0.857461937199 E -35 0.808914796425 E -36 0.764922950866 M -37 0.739963444109 S -38 0.745295873751 L -40 0.772065548349 G -41 0.787428831598 R -42 0.834908136342 W -43 0.860972343551 K -45 0.883619504531 K -46 0.88588289301 M -47 0.871385782196 I -48 0.834646243052 G -49 0.795708316085 G -50 0.781129010557 I -51 0.793765749288 G -52 0.833466041938 G -53 0.865543786288 F -54 0.893790826937 I -55 0.894074688197 K -56 0.893511702722 V -57 0.867502830937 R -58 0.848705513151 Q -59 0.834444505584 Y -60 0.838750712545 D -61 0.846741276212 Q -62 0.859052739278 I -63 0.870674471013 L -64 0.879846050293 I -65 0.863635973224 E -66 0.825478519688 I -67 0.764117408049 C -69 0.722861155959 H -70 0.776543786791 K -71 0.846107600898 A -72 0.87428650767 I -73 0.874073986465 G -74 0.883599274273 T -75 0.897125796359 V -76 0.902925029436 L -77 0.894344921389 V -78 0.880092728715 G -80 0.88745982364 T -82 0.866539325595 V -83 0.842995536172 N -84 0.850660276226 I -85 0.872794119491 I -86 0.900600375909 G -87 0.892069614521 R -88 0.87180131027 N -89 0.862108117864 L -90 0.865707988562 L -91 0.873719115063 T -92 0.844541148424 Q -93 0.832181242591 I -94 0.815281419619 G -95 0.80085717589 A -96 0.774457457487 T -97 0.757688661391 L -98 0.771119571269 N -99 0.778817047895 F - -pH -5.00 diff --git a/train_model/shifts/Hmet.tab b/train_model/shifts/Hmet.tab deleted file mode 100644 index 24927a9..0000000 --- a/train_model/shifts/Hmet.tab +++ /dev/null @@ -1,712 +0,0 @@ - -DATA SEQUENCE SNVLDGLKYA PSHEWVKHEG SVATIGITDH AQDHLGEVVF VELPEPGVSV -DATA SEQUENCE TKGKGFGAVE SVKATSDVNS PISGEVIEVN TGLTGKPGLI NSSPYEDGWM -DATA SEQUENCE IKIKPTSPDE LESLLGAKEY TKFCEEEDAA H - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %-4s %8.2f - - 1 S HA 3.43 - 1 S H 7.26 - 1 S CA 57.50 - 1 S N 126.41 - 2 N HA 5.04 - 2 N H 10.60 - 2 N CA 53.30 - 2 N CB 39.60 - 2 N N 122.11 - 3 V HA 3.95 - 3 V H 9.16 - 3 V CA 63.20 - 3 V CB 34.70 - 3 V N 130.21 - 4 L HA 4.52 - 4 L H 6.63 - 4 L CA 53.70 - 4 L CB 42.10 - 4 L N 126.01 - 5 D HA 4.60 - 5 D H 8.95 - 5 D CA 55.70 - 5 D CB 41.00 - 5 D N 125.61 - 6 G HA2 3.94 - 6 G H 8.67 - 6 G HA3 4.06 - 6 G CA 45.50 - 6 G N 109.71 - 7 L HA 4.71 - 7 L H 6.58 - 7 L CA 53.30 - 7 L CB 42.60 - 7 L N 119.41 - 8 K HA 5.07 - 8 K H 7.72 - 8 K CA 53.30 - 8 K CB 35.80 - 8 K N 116.71 - 9 Y HA 5.20 - 9 Y H 9.24 - 9 Y CA 57.30 - 9 Y CB 42.60 - 9 Y N 118.01 - 10 A HA 5.12 - 10 A H 8.89 - 10 A CA 48.00 - 10 A CB 20.70 - 10 A N 124.31 - 11 P HA 3.56 - 11 P CA 64.40 - 11 P CB 31.60 - 12 S HA 4.31 - 12 S H 6.68 - 12 S CA 56.90 - 12 S CB 60.90 - 12 S N 104.51 - 13 H HA 4.43 - 13 H H 8.08 - 13 H CA 59.30 - 13 H CB 27.10 - 13 H N 109.61 - 14 E HA 5.44 - 14 E H 7.05 - 14 E CA 56.40 - 14 E CB 30.20 - 14 E N 117.71 - 15 W HA 5.60 - 15 W H 8.33 - 15 W CA 52.80 - 15 W CB 35.10 - 15 W N 117.41 - 16 V HA 5.43 - 16 V H 8.92 - 16 V CA 58.90 - 16 V CB 35.30 - 16 V N 115.11 - 17 K HA 4.87 - 17 K H 9.55 - 17 K CA 54.40 - 17 K CB 36.10 - 17 K N 131.31 - 22 V HA 4.78 - 22 V H 7.46 - 22 V CA 60.50 - 22 V CB 35.20 - 22 V N 119.21 - 23 A HA 5.60 - 23 A H 9.13 - 23 A CA 49.60 - 23 A CB 21.60 - 23 A N 128.51 - 24 T HA 4.97 - 24 T H 8.76 - 24 T CA 62.60 - 24 T CB 69.90 - 24 T N 122.21 - 25 I HA 4.61 - 25 I H 8.73 - 25 I CA 59.10 - 25 I CB 42.70 - 25 I N 127.71 - 26 G HA2 3.87 - 26 G H 5.99 - 26 G HA3 3.84 - 26 G CA 44.30 - 26 G N 115.21 - 27 I HA 5.62 - 27 I H 9.83 - 27 I CA 59.70 - 27 I CB 39.80 - 27 I N 114.31 - 28 T HA 4.42 - 28 T H 8.01 - 28 T CA 61.20 - 28 T CB 71.50 - 28 T N 108.01 - 29 D HA 4.81 - 29 D H 7.59 - 29 D CA 57.00 - 29 D CB 40.80 - 29 D N 117.41 - 30 H HA 4.44 - 30 H H 9.07 - 30 H CA 59.20 - 30 H CB 29.70 - 30 H N 119.41 - 31 A HA 4.37 - 31 A H 7.74 - 31 A CA 55.10 - 31 A CB 18.50 - 31 A N 121.11 - 32 Q HA 4.02 - 32 Q H 8.35 - 32 Q CA 58.90 - 32 Q CB 31.00 - 32 Q N 117.51 - 33 D HA 4.07 - 33 D H 8.37 - 33 D CA 56.30 - 33 D CB 41.90 - 33 D N 121.81 - 34 H HA 4.11 - 34 H H 7.75 - 34 H CA 57.90 - 34 H CB 28.60 - 34 H N 114.81 - 35 L HA 3.88 - 35 L H 8.40 - 35 L CA 58.20 - 35 L CB 43.50 - 35 L N 123.71 - 36 G HA2 4.26 - 36 G H 7.66 - 36 G HA3 3.71 - 36 G CA 43.60 - 36 G N 107.01 - 37 E HA 3.92 - 37 E H 8.05 - 37 E CA 57.00 - 37 E CB 29.00 - 37 E N 119.81 - 38 V HA 3.76 - 38 V H 9.57 - 38 V CA 64.30 - 38 V CB 31.30 - 38 V N 131.91 - 39 V HA 4.49 - 39 V H 9.09 - 39 V CA 60.80 - 39 V CB 33.00 - 39 V N 120.21 - 40 F HA 4.80 - 40 F H 7.98 - 40 F CA 58.60 - 40 F CB 42.00 - 40 F N 123.81 - 41 V HA 4.57 - 41 V H 7.55 - 41 V CA 59.50 - 41 V CB 34.60 - 41 V N 125.51 - 42 E HA 4.37 - 42 E H 8.67 - 42 E CA 55.00 - 42 E CB 31.20 - 42 E N 128.01 - 43 L HA 4.90 - 43 L H 8.30 - 43 L CA 51.10 - 43 L CB 43.60 - 43 L N 125.41 - 44 P HA 4.85 - 44 P CA 61.80 - 44 P CB 32.10 - 45 E HA 4.67 - 45 E H 7.78 - 45 E CA 53.60 - 45 E CB 29.80 - 45 E N 117.61 - 46 P CA 63.50 - 47 G HA2 4.48 - 47 G H 8.76 - 47 G HA3 3.76 - 47 G CA 44.50 - 47 G N 112.51 - 48 V HA 4.40 - 48 V H 7.20 - 48 V CA 61.50 - 48 V CB 33.00 - 48 V N 117.51 - 49 S HA 5.24 - 49 S H 8.56 - 49 S CA 58.20 - 49 S CB 64.10 - 49 S N 119.31 - 50 V HA 4.69 - 50 V H 9.17 - 50 V CA 59.20 - 50 V CB 33.50 - 50 V N 118.21 - 51 T HA 4.40 - 51 T H 9.19 - 51 T CA 61.50 - 51 T CB 71.60 - 51 T N 122.01 - 52 K CA 57.60 - 52 K H 7.84 - 52 K N 127.91 - 53 G HA2 4.11 - 53 G H 9.13 - 53 G HA3 3.77 - 53 G CA 44.80 - 53 G N 116.01 - 54 K HA 4.70 - 54 K H 8.19 - 54 K CA 54.10 - 54 K CB 34.20 - 54 K N 120.91 - 55 G HA2 4.42 - 55 G H 8.95 - 55 G HA3 3.71 - 55 G CA 46.30 - 55 G N 116.31 - 56 F HA 5.18 - 56 F H 8.80 - 56 F CA 55.80 - 56 F CB 41.20 - 56 F N 119.91 - 57 G HA2 4.12 - 57 G H 7.09 - 57 G HA3 3.85 - 57 G CA 44.50 - 57 G N 111.61 - 58 A HA 5.19 - 58 A H 8.66 - 58 A CA 52.10 - 58 A CB 22.00 - 58 A N 124.21 - 59 V HA 4.89 - 59 V H 8.88 - 59 V CA 59.30 - 59 V CB 35.30 - 59 V N 115.21 - 60 E HA 5.29 - 60 E H 8.78 - 60 E CA 54.40 - 60 E CB 32.40 - 60 E N 124.71 - 61 S HA 5.57 - 61 S H 9.84 - 61 S CA 55.10 - 61 S CB 67.00 - 61 S N 125.71 - 62 V HA 4.01 - 62 V H 8.91 - 62 V CA 64.50 - 62 V CB 31.50 - 62 V N 115.81 - 63 K HA 4.58 - 63 K H 7.90 - 63 K CA 56.40 - 63 K CB 34.40 - 63 K N 118.41 - 64 A HA 4.65 - 64 A H 7.84 - 64 A CA 52.10 - 64 A CB 22.50 - 64 A N 123.81 - 65 T HA 5.18 - 65 T H 8.24 - 65 T CA 61.50 - 65 T CB 70.70 - 65 T N 115.51 - 66 S HA 4.83 - 66 S H 9.02 - 66 S CA 57.60 - 66 S CB 66.30 - 66 S N 121.51 - 67 D HA 4.90 - 67 D H 8.70 - 67 D CA 55.60 - 67 D CB 41.20 - 67 D N 126.01 - 68 V HA 3.61 - 68 V H 7.81 - 68 V CA 62.10 - 68 V CB 31.80 - 68 V N 122.11 - 69 N HA 4.87 - 69 N H 8.87 - 69 N CA 51.10 - 69 N CB 39.80 - 69 N N 127.21 - 70 S HA 4.65 - 70 S H 8.38 - 70 S CA 57.00 - 70 S CB 64.30 - 70 S N 117.61 - 71 P HA 4.29 - 71 P CA 64.40 - 71 P CB 33.00 - 72 I HA 4.38 - 72 I H 6.52 - 72 I CA 58.60 - 72 I CB 42.30 - 72 I N 101.71 - 73 S HA 4.63 - 73 S H 11.04 - 73 S CA 57.90 - 73 S CB 64.50 - 73 S N 121.51 - 74 G HA2 4.40 - 74 G H 8.49 - 74 G HA3 4.30 - 74 G CA 46.70 - 74 G N 112.41 - 75 E HA 4.87 - 75 E H 7.78 - 75 E CA 54.40 - 75 E N 120.91 - 76 V HA 3.90 - 76 V H 9.32 - 76 V CA 64.70 - 76 V CB 31.60 - 76 V N 126.21 - 77 I HA 4.57 - 77 I H 9.39 - 77 I CA 61.70 - 77 I CB 39.00 - 77 I N 128.31 - 78 E HA 4.69 - 78 E H 7.81 - 78 E CA 55.80 - 78 E CB 34.40 - 78 E N 120.71 - 79 V HA 4.96 - 79 V H 9.07 - 79 V CA 59.60 - 79 V CB 34.90 - 79 V N 120.71 - 80 N HA 4.12 - 80 N H 7.64 - 80 N CA 51.30 - 80 N CB 35.80 - 80 N N 123.31 - 81 T HA 3.93 - 81 T H 7.95 - 81 T CA 64.20 - 81 T CB 68.20 - 81 T N 119.61 - 82 G HA2 4.01 - 82 G H 8.37 - 82 G HA3 3.78 - 82 G CA 46.10 - 82 G N 111.51 - 83 L HA 3.90 - 83 L H 7.30 - 83 L CA 55.70 - 83 L CB 41.80 - 83 L N 119.71 - 84 T HA 3.98 - 84 T H 7.40 - 84 T CA 65.00 - 84 T CB 68.30 - 84 T N 112.41 - 85 G HA2 4.28 - 85 G H 7.53 - 85 G HA3 3.78 - 85 G CA 45.00 - 85 G N 108.11 - 86 K HA 4.72 - 86 K H 7.43 - 86 K CA 54.20 - 86 K CB 34.00 - 86 K N 121.61 - 87 P HA 4.27 - 87 P CA 65.10 - 87 P CB 30.80 - 88 G HA2 4.30 - 88 G H 8.34 - 88 G HA3 3.83 - 88 G CA 46.10 - 88 G N 104.21 - 89 L HA 4.30 - 89 L H 7.88 - 89 L CA 57.10 - 89 L CB 42.60 - 89 L N 124.81 - 90 I HA 3.47 - 90 I H 7.77 - 90 I CA 64.90 - 90 I CB 37.80 - 90 I N 117.91 - 91 N HA 4.40 - 91 N H 6.87 - 91 N CA 56.10 - 91 N CB 40.70 - 91 N N 110.21 - 92 S HA 4.19 - 92 S H 8.04 - 92 S CA 59.60 - 92 S CB 63.20 - 92 S N 112.01 - 93 S HA 4.91 - 93 S H 8.09 - 93 S CA 55.70 - 93 S CB 62.30 - 93 S N 118.71 - 94 P HA 4.34 - 94 P CA 65.70 - 94 P CB 30.30 - 95 Y HA 4.51 - 95 Y H 7.98 - 95 Y CA 57.80 - 95 Y CB 39.30 - 95 Y N 110.81 - 96 E HA 4.75 - 96 E H 7.24 - 96 E CA 56.80 - 96 E CB 36.00 - 96 E N 119.91 - 97 D HA 4.85 - 97 D H 9.34 - 97 D CA 56.80 - 97 D CB 41.00 - 97 D N 123.21 - 98 G HA2 3.94 - 98 G H 9.09 - 98 G HA3 3.23 - 98 G CA 44.90 - 98 G N 107.51 - 99 W HA 4.31 - 99 W H 7.01 - 99 W CA 57.40 - 99 W CB 27.90 - 99 W N 118.41 - 100 M HA 4.45 - 100 M H 8.96 - 100 M CA 58.40 - 100 M CB 35.70 - 100 M N 116.01 - 101 I HA 5.48 - 101 I H 7.50 - 101 I CA 59.00 - 101 I CB 43.90 - 101 I N 107.21 - 102 K HA 5.49 - 102 K H 8.91 - 102 K CA 54.90 - 102 K CB 35.80 - 102 K N 121.71 - 103 I HA 5.41 - 103 I H 9.46 - 103 I CA 57.60 - 103 I CB 42.40 - 103 I N 117.41 - 104 K HA 5.19 - 104 K H 9.01 - 104 K CA 52.40 - 104 K CB 33.00 - 104 K N 125.51 - 105 P HA 4.68 - 105 P CA 62.30 - 105 P CB 32.40 - 106 T HA 4.40 - 106 T H 7.83 - 106 T CA 62.10 - 106 T CB 69.30 - 106 T N 114.81 - 107 S HA 4.91 - 107 S H 9.21 - 107 S CA 55.40 - 107 S CB 63.70 - 107 S N 119.41 - 110 E HA 4.10 - 110 E H 8.48 - 110 E CA 58.10 - 110 E N 121.41 - 113 S HA 4.55 - 113 S H 7.52 - 113 S CA 58.40 - 113 S CB 63.80 - 113 S N 112.41 - 114 L HA 4.56 - 114 L H 6.97 - 114 L CA 53.90 - 114 L CB 43.00 - 114 L N 123.21 - 115 L HA 4.61 - 115 L H 9.01 - 115 L CA 55.60 - 115 L CB 43.50 - 115 L N 121.71 - 116 G HA2 4.79 - 116 G H 8.39 - 116 G HA3 4.18 - 116 G CA 43.70 - 116 G N 109.11 - 117 A HA 3.95 - 117 A H 9.05 - 117 A CA 56.20 - 117 A CB 19.00 - 117 A N 123.21 - 118 K HA 4.07 - 118 K H 8.90 - 118 K CA 59.90 - 118 K CB 32.00 - 118 K N 120.21 - 119 E HA 4.07 - 119 E H 8.41 - 119 E CA 60.00 - 119 E CB 29.50 - 119 E N 121.31 - 120 Y HA 4.26 - 120 Y H 9.39 - 120 Y CA 61.80 - 120 Y CB 38.70 - 120 Y N 124.61 - 121 T HA 3.55 - 121 T H 8.49 - 121 T CA 67.90 - 121 T CB 68.40 - 121 T N 119.51 - 122 K HA 4.07 - 122 K H 7.30 - 122 K CA 58.80 - 122 K CB 32.00 - 122 K N 122.31 - 123 F HA 4.14 - 123 F H 8.22 - 123 F CA 61.40 - 123 F CB 39.40 - 123 F N 122.21 - 124 C HA 3.63 - 124 C H 8.15 - 124 C CA 64.70 - 124 C CB 27.00 - 124 C N 118.31 - 125 E HA 3.96 - 125 E H 7.65 - 125 E CA 59.10 - 125 E CB 29.00 - 125 E N 120.61 - 126 E HA 3.97 - 126 E H 8.03 - 126 E CA 58.90 - 126 E CB 29.00 - 126 E N 120.81 - 127 E HA 3.86 - 127 E H 8.08 - 127 E CA 59.30 - 127 E CB 29.70 - 127 E N 122.81 - 128 D HA 4.50 - 128 D H 8.04 - 128 D CA 55.40 - 128 D CB 39.30 - 128 D N 119.01 - -S2 -1 0.688863287962 S -2 0.708748625437 N -3 0.718414698264 V -4 0.744372223485 L -5 0.759121902785 D -6 0.805560597111 G -7 0.849408877517 L -8 0.89084527184 K -9 0.909346168305 Y -10 0.909308599741 A -11 0.905341921341 P -12 0.907339508996 S -13 0.916839958628 H -14 0.930422832718 E -15 0.944611110096 W -16 0.947972666107 V -17 0.941962404481 K -22 0.914345045576 V -23 0.917426833562 A -24 0.898303712836 T -25 0.893818942208 I -26 0.88105057911 G -27 0.893495807557 I -28 0.88151701902 T -29 0.881900070427 D -30 0.868400339935 H -31 0.87369744487 A -32 0.880959003418 Q -33 0.894045111035 D -34 0.887215297624 H -35 0.860709259584 L -36 0.842482207948 G -37 0.841501709872 E -38 0.84967539958 V -39 0.855185354981 V -40 0.843832129868 F -41 0.849408071517 V -42 0.83649661718 E -43 0.833570989225 L -44 0.796488158911 P -45 0.766283169649 E -46 0.747946260912 P -47 0.753921727491 G -48 0.792154870288 V -49 0.82116368259 S -50 0.841001858338 V -51 0.798446593733 T -52 0.780984030891 K -53 0.781227633495 G -54 0.82452618462 K -55 0.839765227774 G -56 0.84029682578 F -57 0.842855466337 G -58 0.867943000868 A -59 0.903479064662 V -60 0.920103819684 E -61 0.916035069371 S -62 0.863966459445 V -63 0.82972899042 K -64 0.809363599278 A -65 0.829819927636 T -66 0.838117745717 S -67 0.835778161801 D -68 0.787339647293 V -69 0.748530680327 N -70 0.755175655413 S -71 0.805928860201 P -72 0.866287418561 I -73 0.850409448608 S -74 0.834474795771 G -75 0.816491030836 E -76 0.818990094431 V -77 0.831353934877 I -78 0.853980052788 E -79 0.887536891999 V -80 0.877954382442 N -81 0.841772507335 T -82 0.804650793528 G -83 0.794835300604 L -84 0.792969574418 T -85 0.761938580047 G -86 0.73394702664 K -87 0.717749187012 P -88 0.756108254752 G -89 0.811345727472 L -90 0.872539434356 I -91 0.887220693338 N -92 0.853251202097 S -93 0.813065389037 S -94 0.797142957436 P -95 0.814951874943 Y -96 0.842959196934 E -97 0.851422210011 D -98 0.839858010268 G -99 0.855526201228 W -100 0.88710683313 M -101 0.93431115832 I -102 0.942156382967 K -103 0.932560917997 I -104 0.870562065212 K -105 0.792747865676 P -106 0.740653969946 T -107 0.744413710392 S -110 0.760087256173 E -113 0.721059737091 S -114 0.753873989875 L -115 0.786061516756 L -116 0.838245203527 G -117 0.863735628093 A -118 0.877211037166 K -119 0.892003715269 E -120 0.903090043221 Y -121 0.913629908294 T -122 0.910704362754 K -123 0.913832818235 F -124 0.916199692893 C -125 0.906362041855 E -126 0.889807002896 E -127 0.874879073351 E -128 0.871059983726 D - -pH -5.00 diff --git a/train_model/shifts/IIB_chitobiose.tab b/train_model/shifts/IIB_chitobiose.tab deleted file mode 100644 index 0dd5e24..0000000 --- a/train_model/shifts/IIB_chitobiose.tab +++ /dev/null @@ -1,672 +0,0 @@ - -DATA SEQUENCE MEKKHIYLFS SAGMSTSLLV SKMRAQAEKY EVPVIIEAFP ETLAGEKGQN -DATA SEQUENCE ADVVLLGPQI AYMLPEIQRL LPNKPVEVID SLLYGKVDGL GVLKAAVAAI -DATA SEQUENCE KKAAAN - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %-4s %8.2f - - 1 M C 175.75 - 1 M H 8.48 - 1 M N 128.45 - 1 M CA 54.17 - 1 M CB 33.37 - 1 M HA 4.54 - 2 E C 176.15 - 2 E H 8.61 - 2 E N 122.67 - 2 E CA 56.51 - 2 E CB 30.01 - 2 E HA 4.29 - 4 K C 175.84 - 4 K H 7.99 - 4 K N 120.35 - 4 K CA 54.06 - 4 K CB 33.93 - 4 K HA 4.67 - 5 H C 174.82 - 5 H H 10.62 - 5 H N 123.00 - 5 H CA 55.88 - 5 H CB 31.41 - 5 H HA 5.09 - 6 I C 173.50 - 6 I H 9.49 - 6 I N 127.01 - 6 I CA 60.39 - 6 I CB 39.20 - 6 I HA 4.42 - 7 Y C 173.72 - 7 Y H 8.04 - 7 Y N 125.05 - 7 Y CA 51.87 - 7 Y CB 40.57 - 7 Y HA 6.19 - 8 L C 175.97 - 8 L H 8.90 - 8 L N 124.32 - 8 L CA 54.47 - 8 L CB 45.38 - 8 L HA 5.68 - 9 F C 175.67 - 9 F H 8.67 - 9 F N 114.78 - 9 F CA 56.25 - 9 F CB 43.19 - 9 F HA 5.81 - 11 S C 175.62 - 11 S H 9.57 - 11 S N 120.22 - 11 S CA 63.80 - 11 S CB 63.22 - 11 S HA 4.47 - 12 A C 178.81 - 12 A H 10.62 - 12 A N 122.05 - 12 A CA 52.25 - 12 A CB 19.93 - 12 A HA 4.70 - 13 G C 173.82 - 13 G H 8.30 - 13 G N 109.96 - 13 G CA 45.16 - 13 G HA2 3.69 - 13 G HA3 3.69 - 14 M C 178.66 - 14 M H 8.68 - 14 M N 119.25 - 14 M CA 56.78 - 14 M CB 34.43 - 14 M HA 4.66 - 15 S C 176.03 - 15 S H 10.74 - 15 S N 121.90 - 15 S CA 62.24 - 15 S CB 62.13 - 15 S HA 4.32 - 16 T C 175.56 - 16 T H 7.56 - 16 T N 110.47 - 16 T CA 62.30 - 16 T CB 69.02 - 16 T HA 4.03 - 17 S C 176.40 - 17 S H 7.47 - 17 S N 118.00 - 17 S CA 62.46 - 17 S CB 62.56 - 17 S HA 3.97 - 18 L C 178.92 - 18 L H 7.99 - 18 L N 123.94 - 18 L CA 57.85 - 18 L CB 41.01 - 18 L HA 4.21 - 19 L C 178.68 - 19 L H 8.01 - 19 L N 120.75 - 19 L CA 58.02 - 19 L CB 40.69 - 19 L HA 3.79 - 20 V C 177.94 - 20 V H 8.54 - 20 V N 119.19 - 20 V CA 67.41 - 20 V CB 31.27 - 20 V HA 3.46 - 21 S C 177.86 - 21 S H 7.94 - 21 S N 114.99 - 21 S CA 62.50 - 21 S CB 62.76 - 21 S HA 4.11 - 22 K C 179.93 - 22 K H 8.14 - 22 K N 121.80 - 22 K CA 59.03 - 22 K CB 32.26 - 22 K HA 4.29 - 23 M C 178.21 - 23 M H 9.15 - 23 M N 120.24 - 23 M CA 60.32 - 23 M CB 35.57 - 23 M HA 3.69 - 24 R C 179.07 - 24 R H 8.85 - 24 R N 118.45 - 24 R CA 60.12 - 24 R CB 30.65 - 24 R HA 3.90 - 25 A C 181.49 - 25 A H 7.74 - 25 A N 121.46 - 25 A CA 55.18 - 25 A CB 18.13 - 25 A HA 4.27 - 26 Q C 177.45 - 26 Q H 7.91 - 26 Q N 117.63 - 26 Q CA 57.73 - 26 Q CB 27.67 - 26 Q HA 4.25 - 27 A C 179.70 - 27 A H 8.68 - 27 A N 122.32 - 27 A CA 55.30 - 27 A CB 17.68 - 27 A HA 3.95 - 28 E C 179.50 - 28 E H 7.96 - 28 E N 116.88 - 28 E CA 58.96 - 28 E CB 29.59 - 28 E HA 4.13 - 31 E C 175.39 - 31 E H 7.72 - 31 E N 118.79 - 31 E CA 57.16 - 31 E CB 27.11 - 31 E HA 3.90 - 32 V C 176.29 - 32 V H 8.88 - 32 V N 122.29 - 32 V CA 59.85 - 32 V CB 32.77 - 32 V HA 4.40 - 33 P C 174.50 - 33 P CA 62.29 - 33 P CB 28.82 - 33 P HA 4.75 - 34 V C 174.43 - 34 V H 8.16 - 34 V N 116.87 - 34 V CA 58.36 - 34 V CB 36.36 - 34 V HA 5.44 - 35 I C 174.12 - 35 I H 8.86 - 35 I N 125.46 - 35 I CA 59.83 - 35 I CB 40.26 - 35 I HA 4.31 - 36 I C 175.12 - 36 I H 9.37 - 36 I N 128.13 - 36 I CA 59.59 - 36 I CB 40.60 - 36 I HA 5.52 - 37 E C 172.82 - 37 E H 8.43 - 37 E N 124.11 - 37 E CA 54.57 - 37 E CB 35.62 - 37 E HA 4.46 - 38 A C 175.89 - 38 A H 8.21 - 38 A N 122.04 - 38 A CA 49.44 - 38 A CB 23.38 - 38 A HA 5.23 - 39 F C 172.59 - 39 F H 8.17 - 39 F N 116.34 - 39 F CA 55.41 - 39 F CB 42.67 - 39 F HA 5.01 - 40 P C 179.63 - 40 P CA 62.01 - 40 P CB 32.91 - 40 P HA 4.83 - 41 E C 176.77 - 41 E H 8.46 - 41 E N 120.71 - 41 E CA 59.60 - 41 E CB 28.21 - 41 E HA 3.99 - 42 T C 176.19 - 42 T H 7.79 - 42 T N 111.57 - 42 T CA 63.71 - 42 T CB 68.45 - 42 T HA 4.08 - 43 L C 177.38 - 43 L H 7.89 - 43 L N 119.73 - 43 L CA 54.34 - 43 L CB 42.28 - 43 L HA 4.68 - 44 A C 179.10 - 44 A H 8.02 - 44 A N 124.72 - 44 A CA 56.50 - 44 A CB 16.58 - 44 A HA 3.34 - 45 G C 174.46 - 45 G H 8.67 - 45 G N 103.25 - 45 G CA 46.99 - 45 G HA2 3.79 - 45 G HA3 3.56 - 46 E C 178.45 - 46 E H 7.70 - 46 E N 119.74 - 46 E CA 58.15 - 46 E CB 31.17 - 46 E HA 4.25 - 47 K C 179.46 - 47 K H 8.60 - 47 K N 115.57 - 47 K CA 55.77 - 47 K CB 31.76 - 47 K HA 4.24 - 48 G C 174.51 - 48 G H 8.26 - 48 G N 106.45 - 48 G CA 47.19 - 48 G HA2 3.68 - 48 G HA3 4.16 - 49 Q C 176.72 - 49 Q H 7.08 - 49 Q N 114.58 - 49 Q CA 58.05 - 49 Q CB 28.42 - 49 Q HA 4.02 - 50 N C 174.00 - 50 N H 7.58 - 50 N N 114.95 - 50 N CA 52.25 - 50 N CB 39.92 - 50 N HA 4.84 - 51 A C 176.09 - 51 A H 7.20 - 51 A N 121.28 - 51 A CA 51.52 - 51 A CB 20.75 - 51 A HA 3.55 - 52 D C 175.44 - 52 D H 9.36 - 52 D N 119.15 - 52 D CA 56.32 - 52 D CB 43.18 - 52 D HA 4.89 - 53 V C 170.98 - 53 V H 7.55 - 53 V N 113.79 - 53 V CA 61.18 - 53 V CB 33.93 - 53 V HA 4.45 - 54 V C 173.42 - 54 V H 8.41 - 54 V N 128.90 - 54 V CA 61.31 - 54 V CB 33.32 - 54 V HA 4.85 - 55 L C 175.89 - 55 L H 9.38 - 55 L N 125.49 - 55 L CA 52.07 - 55 L CB 44.36 - 55 L HA 5.60 - 56 L C 176.74 - 56 L H 9.12 - 56 L N 120.90 - 56 L CA 52.53 - 56 L CB 42.48 - 56 L HA 5.00 - 57 G C 171.43 - 57 G H 8.49 - 57 G N 107.51 - 57 G CA 44.13 - 57 G HA2 3.78 - 57 G HA3 3.22 - 58 P C 178.95 - 58 P CA 65.08 - 58 P CB 31.16 - 58 P HA 3.99 - 59 Q C 177.67 - 59 Q H 9.97 - 59 Q N 118.06 - 59 Q CA 57.70 - 59 Q CB 27.74 - 59 Q HA 4.37 - 60 I C 175.85 - 60 I H 7.77 - 60 I N 112.40 - 60 I CA 60.40 - 60 I CB 37.42 - 60 I HA 4.71 - 61 A C 179.89 - 61 A H 7.55 - 61 A N 124.71 - 61 A CA 55.79 - 61 A CB 19.04 - 61 A HA 3.75 - 62 Y C 176.14 - 62 Y H 7.70 - 62 Y N 113.29 - 62 Y CA 58.40 - 62 Y CB 36.50 - 62 Y HA 4.37 - 63 M C 176.05 - 63 M H 7.54 - 63 M N 119.55 - 63 M CA 55.55 - 63 M CB 32.31 - 63 M HA 4.33 - 64 L C 173.35 - 64 L H 7.58 - 64 L N 120.52 - 64 L CA 60.95 - 64 L CB 39.41 - 64 L HA 3.84 - 65 P C 179.70 - 65 P CA 65.97 - 65 P CB 30.52 - 65 P HA 4.43 - 66 E C 178.72 - 66 E H 7.28 - 66 E N 117.56 - 66 E CA 58.64 - 66 E CB 29.45 - 66 E HA 4.16 - 67 I C 177.70 - 67 I H 8.22 - 67 I N 120.46 - 67 I CA 64.07 - 67 I CB 36.08 - 67 I HA 3.60 - 68 Q C 178.65 - 68 Q H 8.61 - 68 Q N 118.09 - 68 Q CA 58.89 - 68 Q CB 28.85 - 68 Q HA 3.99 - 69 R C 178.26 - 69 R H 7.39 - 69 R N 117.18 - 69 R CA 58.73 - 69 R CB 30.27 - 69 R HA 3.98 - 70 L C 176.86 - 70 L H 7.51 - 70 L N 119.07 - 70 L CA 56.74 - 70 L CB 43.54 - 70 L HA 4.08 - 71 L C 173.28 - 71 L H 7.40 - 71 L N 118.19 - 71 L CA 51.05 - 71 L CB 42.18 - 71 L HA 4.76 - 72 P C 177.69 - 72 P CA 64.65 - 72 P CB 31.83 - 72 P HA 4.47 - 73 N C 174.44 - 73 N H 8.63 - 73 N N 114.06 - 73 N CA 53.12 - 73 N CB 38.04 - 73 N HA 4.70 - 74 K C 173.72 - 74 K H 7.54 - 74 K N 119.31 - 74 K CA 51.60 - 74 K CB 33.12 - 74 K HA 4.89 - 75 P C 175.05 - 75 P CA 62.88 - 75 P CB 30.95 - 75 P HA 4.67 - 76 V C 175.18 - 76 V H 7.99 - 76 V N 126.69 - 76 V CA 60.45 - 76 V CB 33.81 - 76 V HA 5.10 - 77 E C 174.84 - 77 E H 8.81 - 77 E N 123.34 - 77 E CA 53.98 - 77 E CB 34.23 - 77 E HA 4.73 - 78 V C 176.79 - 78 V H 8.86 - 78 V N 121.91 - 78 V CA 61.35 - 78 V CB 32.45 - 78 V HA 4.35 - 79 I C 174.53 - 79 I H 8.85 - 79 I N 130.12 - 79 I CA 62.74 - 79 I CB 39.37 - 79 I HA 3.74 - 80 D C 177.47 - 80 D H 8.83 - 80 D N 127.66 - 80 D CA 55.68 - 80 D CB 43.73 - 80 D HA 4.36 - 81 S C 176.94 - 81 S H 8.68 - 81 S N 122.14 - 81 S CA 62.77 - 81 S HA 4.00 - 82 L C 179.85 - 82 L H 8.40 - 82 L N 125.79 - 82 L CA 58.03 - 82 L CB 41.06 - 82 L HA 4.33 - 83 L C 179.44 - 83 L H 8.02 - 83 L N 118.68 - 83 L CA 58.03 - 83 L CB 41.92 - 83 L HA 4.02 - 84 Y C 179.89 - 84 Y H 8.68 - 84 Y N 117.92 - 84 Y CA 62.74 - 84 Y CB 39.51 - 84 Y HA 3.76 - 85 G C 175.62 - 85 G H 8.49 - 85 G N 107.09 - 85 G CA 46.95 - 85 G HA2 4.12 - 85 G HA3 3.97 - 86 K C 175.48 - 86 K H 7.63 - 86 K N 117.72 - 86 K CA 55.85 - 86 K CB 32.61 - 86 K HA 4.30 - 87 V C 174.73 - 87 V H 7.78 - 87 V N 121.32 - 87 V CA 62.55 - 87 V CB 28.87 - 87 V HA 2.96 - 88 D C 175.52 - 88 D H 7.82 - 88 D N 117.83 - 88 D CA 52.40 - 88 D CB 39.74 - 88 D HA 4.62 - 89 G C 174.74 - 89 G H 7.99 - 89 G N 111.31 - 89 G CA 47.38 - 89 G HA2 3.58 - 89 G HA3 3.33 - 90 L C 177.94 - 90 L H 8.48 - 90 L N 121.86 - 90 L CA 57.86 - 90 L CB 40.93 - 90 L HA 4.08 - 91 G C 177.37 - 91 G H 8.52 - 91 G N 107.43 - 91 G CA 47.98 - 91 G HA2 3.72 - 91 G HA3 3.62 - 92 V C 177.56 - 92 V H 8.32 - 92 V N 121.75 - 92 V CA 66.92 - 92 V CB 31.69 - 92 V HA 3.71 - 93 L C 178.00 - 93 L H 8.20 - 93 L N 121.67 - 93 L CA 58.82 - 93 L CB 42.24 - 93 L HA 3.92 - 94 K C 179.80 - 94 K H 8.84 - 94 K N 117.40 - 94 K CA 60.43 - 94 K CB 32.42 - 94 K HA 3.81 - 95 A C 180.62 - 95 A H 7.63 - 95 A N 122.17 - 95 A CA 54.93 - 95 A CB 17.70 - 95 A HA 4.19 - 96 A C 178.77 - 96 A H 8.49 - 96 A N 122.67 - 96 A CA 55.17 - 96 A CB 19.23 - 96 A HA 3.99 - 97 V C 178.34 - 97 V H 8.55 - 97 V N 116.69 - 97 V CA 66.55 - 97 V CB 31.65 - 97 V HA 3.52 - 98 A C 180.01 - 98 A H 8.05 - 98 A N 122.17 - 98 A CA 55.01 - 98 A CB 17.77 - 98 A HA 4.13 - 99 A C 180.31 - 99 A H 7.70 - 99 A N 120.89 - 99 A CA 54.80 - 99 A CB 18.34 - 99 A HA 4.18 - 106 N C 179.54 - 106 N H 7.88 - 106 N N 123.24 - 106 N CA 54.81 - 106 N CB 40.55 - 106 N HA 4.48 - -S2 -1 0.659351364734 M -2 0.674784051542 E -4 0.782018504655 K -5 0.853342095736 H -6 0.896591802078 I -7 0.92761914503 Y -8 0.92711462913 L -9 0.920273904478 F -11 0.87765819854 S -12 0.832305551597 A -13 0.812854373482 G -14 0.812646841625 M -15 0.845946316088 S -16 0.852077443886 T -17 0.863182912247 S -18 0.863814983423 L -19 0.885219135339 L -20 0.895686372601 V -21 0.905855175416 S -22 0.905936402726 K -23 0.910469393085 M -24 0.900700062247 R -25 0.884682589026 A -26 0.86721076561 Q -27 0.866594999046 A -28 0.870930118341 E -31 0.843467558999 E -32 0.860364398095 V -33 0.880628287581 P -34 0.908195260653 V -35 0.901526967257 I -36 0.903047570954 I -37 0.883729995659 E -38 0.880330721908 A -39 0.857358009243 F -40 0.852357181664 P -41 0.83234688331 E -42 0.837686635941 T -43 0.833231224263 L -44 0.84674509337 A -45 0.833410532427 G -46 0.825830630139 E -47 0.815714668756 K -48 0.813375613173 G -49 0.827581814636 Q -50 0.838950419044 N -51 0.868847695076 A -52 0.883187378647 D -53 0.905894901066 V -54 0.911871277339 V -55 0.906384068682 L -56 0.879626491774 L -57 0.850018903786 G -58 0.836646255703 P -59 0.844765817692 Q -60 0.852840139053 I -61 0.835445025748 A -62 0.826389087216 Y -63 0.834924129513 M -64 0.87356083696 L -65 0.884165922327 P -66 0.88639377446 E -67 0.879020116228 I -68 0.87781950812 Q -69 0.870025883659 R -70 0.845770061216 L -71 0.813717619428 L -72 0.783472413164 P -73 0.776979964298 N -74 0.808116443786 K -75 0.842394143463 P -76 0.865821822365 V -77 0.849321425119 E -78 0.846990629776 V -79 0.859572194422 I -80 0.883218225858 D -81 0.892120009511 S -82 0.891650848524 L -83 0.888517729767 L -84 0.878141308511 Y -85 0.84160283159 G -86 0.808961787108 K -87 0.800950453417 V -88 0.800467798202 D -89 0.818142411407 G -90 0.827572171737 L -91 0.857689885334 G -92 0.878172419502 V -93 0.892073634313 L -94 0.895442872715 K -95 0.888863439956 A -96 0.882951814688 A -97 0.881718166203 V -98 0.873730805137 A -99 0.860499482814 A -106 0.798553321214 N - -pH -5.00 diff --git a/train_model/shifts/IIIglc.tab b/train_model/shifts/IIIglc.tab deleted file mode 100644 index 3facd06..0000000 --- a/train_model/shifts/IIIglc.tab +++ /dev/null @@ -1,958 +0,0 @@ -REMARK # subtracted 0.18 ppm from all CA/CB shifts (predicted by xplor) -REMARK # tentative assignments: -REMARK # 4a D N 120.2 -REMARK # 4a D C 176.0 -REMARK # 4a D HA 4.48 -REMARK # 4a D CA 56.1 -REMARK # 4a D CB 41.3 -REMARK # 5a K N 120.2 -REMARK # 7a K N 120.8 -REMARK # 7a K HA 4.23 -REMARK # 7a K CA 55.7 -REMARK # 8a S N 115.5 -REMARK # 8a S HA 4.43 -REMARK # 8a S CA 58.6 -REMARK # 8a S CB 63.6 -REMARK # PDB starts with 19 T! -REMARK # 1 G CA 43.5 -REMARK # 1 G HA2 3.82 -REMARK # 1 G HA3 3.82 -REMARK # 2 L C 177.6 -REMARK # 2 L CA 56.5 -REMARK # 2 L CB 42.4 -REMARK # 2 L HA 4.14 -REMARK # 3 F CA 57.9 -REMARK # 3 F CB 38.9 -REMARK # 3 F HA 4.60 -REMARK # 3 F N 117.6 -REMARK # 6 L CA 56.9 -REMARK # 6 L N 120.5 -REMARK # 9 L C 177.4 -REMARK # 9 L CA 55.5 -REMARK # 9 L CB 42.4 -REMARK # 9 L HA 4.44 -REMARK # 9 L N 123.3 -REMARK # 10 V C 176.1 -REMARK # 10 V CA 62.3 -REMARK # 10 V CB 32.8 -REMARK # 10 V HA 4.19 -REMARK # 10 V N 119.2 -REMARK # 11 S C 174.4 -REMARK # 11 S CA 58.2 -REMARK # 11 S CB 63.8 -REMARK # 11 S HA 4.48 -REMARK # 11 S N 118.9 -REMARK # 12 D C 176.1 -REMARK # 12 D CA 54.6 -REMARK # 12 D CB 41.3 -REMARK # 12 D HA 4.68 -REMARK # 12 D N 122.7 -REMARK # 13 D C 176.5 -REMARK # 13 D CA 54.6 -REMARK # 13 D CB 41.0 -REMARK # 13 D HA 4.55 -REMARK # 13 D N 120.4 -REMARK # 14 K C 176.7 -REMARK # 14 K CA 56.3 -REMARK # 14 K CB 32.8 -REMARK # 14 K HA 4.32 -REMARK # 14 K N 120.8 -REMARK # 15 K C 176.3 -REMARK # 15 K CA 56.5 -REMARK # 15 K CB 33.1 -REMARK # 15 K HA 4.37 -REMARK # 15 K N 121.6 -REMARK # 16 D C 176.7 -REMARK # 16 D CA 54.3 -REMARK # 16 D HA 4.73 -REMARK # 16 D N 121.2 -REMARK # 17 T C 175.5 -REMARK # 17 T CA 62.2 -REMARK # 17 T CB 69.8 -REMARK # 17 T HA 4.36 -REMARK # 17 T N 114.2 -REMARK # 18 G C 174.0 -REMARK # 18 G CA 45.6 -REMARK # 18 G HA2 4.06 -REMARK # 18 G HA3 4.06 -REMARK # 18 G N 111.0 -REMARK # large B factors: -REMARK # 19 T C 174.3 -REMARK # 19 T CA 62.02 -REMARK # 19 T CB 70.22 -REMARK # 19 T HA 4.84 -REMARK # 19 T N 114.9 -REMARK # 20 I C 174.8 -REMARK # 20 I CA 60.62 -REMARK # 20 I CB 40.72 -REMARK # 20 I HA 4.31 -REMARK # 20 I N 126.8 -REMARK # 82 D C 176.8 -REMARK # 82 D CA 57.02 -REMARK # 82 D CB 39.52 -REMARK # 82 D HA 4.57 -REMARK # 82 D N 125.3 -REMARK # 83 S C 174.4 -REMARK # 83 S CA 56.82 -REMARK # 83 S CB 63.42 -REMARK # 83 S HA 4.48 -REMARK # 84 G C 174.5 -REMARK # 84 G CA 45.92 -REMARK # 84 G HA2 3.90 -REMARK # 84 G HA3 4.17 -REMARK # 84 G N 109.9 -REMARK # 85 V C 173.7 -REMARK # 85 V CA 62.02 -REMARK # 85 V CB 32.92 -REMARK # 85 V HA 4.17 -REMARK # 85 V N 120.3 -REMARK # 143 M C 178.5 -REMARK # 143 M CA 55.52 -REMARK # 143 M HA 4.43 -REMARK # 143 M N 117.3 -REMARK # 144 D C 177.3 -REMARK # 144 D CA 56.12 -REMARK # 144 D CB 39.82 -REMARK # 144 D HA 4.48 -REMARK # 144 D N 117.2 -REMARK # 145 E C 175.7 -REMARK # 145 E CA 55.92 -REMARK # 145 E CB 30.12 -REMARK # 145 E HA 4.44 -REMARK # 145 E N 116.3 -REMARK # 162 P C 175.5 -REMARK # 162 P CA 63.42 -REMARK # 162 P HA 4.76 - -DATA FIRST_RESID 1 -DATA SEQUENCE GLFDKLKSLV SDDKKDTGTI EIIAPLSGEI VNIEDVPDVV FAEKIVGDGI -DATA SEQUENCE AIKPTGNKMV APVDGTIGKI FETNHAFSIE SDSGVELFVH FGIDTVELKG -DATA SEQUENCE EGFKRIAEEG QRVKVGDTVI EFDLPLLEEK AKSTLTPVVI SNMDEIKELI -DATA SEQUENCE KLSGSVTVGE TPVIRIKK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 21 E C 174.300 - 21 E CA 55.420 - 21 E CB 31.720 - 21 E HA 4.880 - 21 E N 126.853 - 22 I C 174.700 - 22 I CA 58.420 - 22 I CB 36.120 - 22 I HA 4.080 - 22 I N 124.453 - 23 I C 174.400 - 23 I CA 58.020 - 23 I CB 35.820 - 23 I HA 4.170 - 23 I N 132.353 - 24 A C 177.100 - 24 A CA 50.720 - 24 A CB 17.920 - 24 A HA 4.020 - 24 A N 125.953 - 25 P C 174.300 - 25 P CA 62.420 - 25 P HA 4.700 - 26 L C 174.400 - 26 L CA 55.120 - 26 L CB 44.720 - 26 L HA 4.910 - 26 L N 115.153 - 27 S C 173.900 - 27 S CA 57.920 - 27 S CB 64.920 - 27 S HA 4.690 - 27 S N 116.153 - 28 G C 171.700 - 28 G CA 45.720 - 28 G HA2 3.870 - 28 G HA3 5.160 - 28 G N 109.853 - 29 E C 175.600 - 29 E CA 54.120 - 29 E CB 32.820 - 29 E HA 4.980 - 29 E N 123.353 - 30 I C 175.900 - 30 I CA 63.520 - 30 I CB 38.020 - 30 I HA 4.460 - 30 I N 125.953 - 31 V C 174.600 - 31 V CA 59.820 - 31 V CB 35.220 - 31 V HA 4.400 - 31 V N 129.553 - 32 N C 177.300 - 32 N CA 53.520 - 32 N CB 37.320 - 32 N HA 4.720 - 32 N N 122.553 - 33 I C 176.200 - 33 I CA 62.620 - 33 I CB 38.820 - 33 I HA 3.870 - 33 I N 127.653 - 34 E C 176.800 - 34 E CA 59.120 - 34 E HA 4.230 - 34 E N 118.453 - 35 D C 176.700 - 35 D CA 54.220 - 35 D HA 4.730 - 35 D N 117.453 - 36 V C 176.600 - 36 V CA 60.020 - 36 V CB 31.520 - 36 V HA 4.010 - 36 V N 121.453 - 37 P C 174.500 - 37 P CA 62.920 - 37 P HA 4.770 - 38 D C 177.300 - 38 D CA 54.620 - 38 D CB 44.420 - 38 D HA 4.740 - 38 D N 122.553 - 39 V C 176.200 - 39 V CA 65.620 - 39 V CB 31.820 - 39 V HA 3.950 - 39 V N 126.853 - 40 V C 177.700 - 40 V CA 65.620 - 40 V CB 30.620 - 40 V HA 3.650 - 40 V N 119.153 - 41 F C 178.400 - 41 F CA 59.420 - 41 F CB 39.820 - 41 F HA 4.680 - 41 F N 116.753 - 42 A C 179.800 - 42 A CA 55.420 - 42 A CB 18.620 - 42 A HA 4.380 - 42 A N 122.653 - 43 E C 176.300 - 43 E CA 55.520 - 43 E CB 27.920 - 43 E HA 4.370 - 43 E N 112.153 - 44 K C 176.500 - 44 K CA 57.320 - 44 K HA 4.210 - 44 K N 115.753 - 45 I C 178.700 - 45 I CA 63.720 - 45 I CB 37.020 - 45 I HA 3.750 - 45 I N 119.553 - 46 V C 174.500 - 46 V CA 61.920 - 46 V CB 31.320 - 46 V HA 4.070 - 46 V N 113.653 - 47 G C 171.200 - 47 G CA 44.620 - 47 G HA2 3.770 - 47 G HA3 4.650 - 47 G N 106.453 - 48 D C 175.000 - 48 D CA 50.820 - 48 D CB 43.720 - 48 D HA 5.280 - 48 D N 117.253 - 49 G C 172.000 - 49 G CA 46.020 - 49 G HA2 3.570 - 49 G HA3 5.210 - 49 G N 109.053 - 50 I C 173.200 - 50 I CA 57.720 - 50 I CB 43.220 - 50 I HA 4.910 - 50 I N 114.253 - 51 A C 175.300 - 51 A CA 49.820 - 51 A CB 21.920 - 51 A HA 5.240 - 51 A N 120.453 - 52 I C 175.500 - 52 I CA 59.020 - 52 I CB 42.220 - 52 I HA 4.750 - 52 I N 120.453 - 53 K C 175.100 - 53 K CA 52.620 - 53 K CB 32.220 - 53 K HA 4.700 - 53 K N 131.553 - 54 P C 177.800 - 54 P CA 63.520 - 54 P CB 34.320 - 54 P HA 5.270 - 55 T C 174.900 - 55 T CA 60.820 - 55 T CB 70.620 - 55 T HA 4.520 - 55 T N 108.853 - 56 G C 173.100 - 56 G CA 44.820 - 56 G HA2 4.070 - 56 G HA3 4.310 - 56 G N 111.853 - 57 N C 173.700 - 57 N CA 52.220 - 57 N CB 39.720 - 57 N HA 3.950 - 58 K C 174.800 - 58 K CA 55.520 - 58 K CB 34.820 - 58 K HA 4.910 - 58 K N 114.553 - 59 M C 176.300 - 59 M CA 54.220 - 59 M CB 37.920 - 59 M N 120.353 - 59 M HA 5.950 - 60 V C 174.300 - 60 V CA 57.420 - 60 V CB 34.420 - 60 V HA 5.170 - 60 V N 118.953 - 61 A C 177.800 - 61 A CA 49.820 - 61 A CB 18.020 - 61 A HA 4.350 - 61 A N 121.653 - 62 P C 174.500 - 62 P CA 62.920 - 62 P HA 4.710 - 63 V C 172.600 - 63 V CA 58.220 - 63 V CB 36.120 - 63 V HA 4.460 - 63 V N 110.653 - 64 D C 177.600 - 64 D CA 53.320 - 64 D CB 40.620 - 64 D HA 4.980 - 64 D N 120.653 - 65 G C 171.400 - 65 G CA 46.720 - 65 G HA2 4.200 - 65 G HA3 4.460 - 65 G N 111.953 - 66 T C 175.000 - 66 T CA 61.020 - 66 T CB 71.020 - 66 T HA 5.090 - 66 T N 118.053 - 67 I C 176.300 - 67 I CA 61.020 - 67 I CB 36.320 - 67 I HA 4.180 - 67 I N 128.653 - 68 G C 172.700 - 68 G CA 45.820 - 68 G HA2 3.610 - 68 G HA3 4.220 - 68 G N 120.453 - 69 K C 176.100 - 69 K CA 54.620 - 69 K CB 35.120 - 69 K HA 4.660 - 69 K N 123.153 - 70 I C 176.100 - 70 I CA 61.720 - 70 I CB 39.620 - 70 I HA 4.580 - 70 I N 125.153 - 71 F C 178.300 - 71 F CA 59.020 - 71 F CB 38.420 - 71 F HA 4.340 - 71 F N 127.453 - 72 E C 177.200 - 72 E CA 59.820 - 72 E CB 29.420 - 72 E HA 3.990 - 72 E N 123.253 - 73 T C 173.700 - 73 T CA 62.220 - 73 T CB 67.020 - 73 T HA 4.190 - 73 T N 104.353 - 74 N C 170.500 - 74 N CA 54.820 - 74 N CB 36.720 - 74 N HA 4.280 - 74 N N 113.453 - 75 H C 172.400 - 75 H CA 55.020 - 75 H CB 32.120 - 75 H HA 3.630 - 75 H N 107.653 - 76 A C 175.100 - 76 A CA 49.220 - 76 A CB 22.820 - 76 A HA 4.830 - 76 A N 118.853 - 77 F C 171.500 - 77 F CA 55.420 - 77 F CB 42.420 - 77 F HA 5.590 - 77 F N 115.453 - 78 S C 174.200 - 78 S CA 55.220 - 78 S CB 66.920 - 78 S HA 5.900 - 78 S N 115.553 - 79 I C 171.600 - 79 I CA 59.020 - 79 I CB 41.820 - 79 I HA 5.050 - 79 I N 121.053 - 80 E C 177.000 - 80 E CA 53.720 - 80 E CB 31.120 - 80 E HA 5.120 - 80 E N 127.653 - 81 S C 176.200 - 81 S CA 57.820 - 81 S CB 64.620 - 81 S HA 5.030 - 81 S N 124.753 - 86 E C 174.700 - 86 E CA 55.020 - 86 E CB 31.220 - 86 E HA 5.100 - 86 E N 130.453 - 87 L C 175.300 - 87 L CA 53.420 - 87 L CB 45.920 - 87 L HA 5.670 - 87 L N 124.753 - 88 F C 172.600 - 88 F CA 54.920 - 88 F CB 41.620 - 88 F HA 5.210 - 88 F N 123.953 - 89 V C 173.300 - 89 V CA 60.420 - 89 V CB 32.520 - 89 V HA 4.370 - 89 V N 127.153 - 91 F C 176.200 - 91 F CA 58.320 - 91 F CB 38.720 - 91 F HA 4.550 - 91 F N 127.653 - 92 G C 169.900 - 92 G CA 46.020 - 92 G HA2 3.450 - 92 G HA3 3.720 - 92 G N 121.053 - 93 I C 176.300 - 93 I CA 57.020 - 93 I CB 39.020 - 93 I HA 4.780 - 93 I N 112.653 - 94 D C 176.500 - 94 D CA 56.220 - 94 D CB 38.620 - 94 D HA 4.650 - 94 D N 123.653 - 95 T C 178.300 - 95 T CA 63.120 - 95 T CB 67.220 - 95 T HA 3.840 - 95 T N 109.853 - 96 V C 177.800 - 96 V CA 64.520 - 96 V CB 31.120 - 96 V HA 3.670 - 96 V N 124.753 - 97 E C 177.400 - 97 E CA 57.620 - 97 E CB 29.120 - 97 E HA 4.180 - 97 E N 120.853 - 98 L C 179.300 - 98 L CA 55.320 - 98 L CB 40.420 - 98 L HA 4.360 - 98 L N 118.353 - 99 K C 176.000 - 99 K CA 57.620 - 99 K CB 29.420 - 99 K HA 3.840 - 99 K N 115.653 - 100 G C 175.100 - 100 G CA 44.820 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CB 33.320 - 160 E HA 4.570 - 160 E N 118.853 - 161 T C 172.700 - 161 T CA 61.720 - 161 T CB 70.520 - 161 T HA 4.600 - 161 T N 117.553 - 163 V C 173.800 - 163 V CA 60.820 - 163 V CB 33.020 - 163 V HA 4.600 - 163 V N 110.653 - 164 I C 174.600 - 164 I CA 59.520 - 164 I CB 46.120 - 164 I HA 4.950 - 164 I N 119.753 - 165 R C 174.500 - 165 R CA 55.120 - 165 R CB 33.120 - 165 R HA 5.320 - 165 R N 126.053 - 166 I C 175.200 - 166 I CA 58.920 - 166 I CB 42.420 - 166 I HA 5.080 - 166 I N 123.353 - 167 K C 175.200 - 167 K CA 55.020 - 167 K CB 34.820 - 167 K HA 5.030 - 167 K N 124.353 - 168 K C 179.600 - 168 K CA 57.920 - 168 K CB 34.420 - 168 K HA 4.320 - 168 K N 130.653 - -S2 -21 0.849871550924 E -22 0.848179613663 I -23 0.851269813065 I -24 0.855064773258 A -25 0.858811277722 P -26 0.857063960078 L -27 0.844810907992 S -28 0.842325114452 G -29 0.845474394334 E -30 0.837713040708 I -31 0.818465971646 V -32 0.788313388432 N -33 0.786247050259 I -34 0.79324976976 E -35 0.808028793192 D -36 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RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %-4s %8.2f - - 1 M CA 55.23 - 1 M HA 3.91 - 1 M CB 33.93 - 2 F CA 57.33 - 2 F HA 4.82 - 2 F CB 40.33 - 2 F C 175.25 - 3 T N 119.80 - 3 T H 8.37 - 3 T CA 61.43 - 3 T HA 5.13 - 3 T CB 70.03 - 3 T C 173.95 - 4 I N 126.70 - 4 I H 9.02 - 4 I CA 59.83 - 4 I HA 4.22 - 4 I CB 41.23 - 4 I C 174.35 - 5 N N 125.80 - 5 N H 8.66 - 5 N CA 53.83 - 5 N HA 5.01 - 5 N CB 39.63 - 5 N C 174.15 - 6 A N 124.00 - 6 A H 8.68 - 6 A CA 50.33 - 6 A HA 4.89 - 6 A CB 24.93 - 6 A C 175.65 - 7 E N 116.00 - 7 E H 7.61 - 7 E CA 54.23 - 7 E HA 4.74 - 7 E CB 33.33 - 7 E C 176.45 - 8 V N 121.60 - 8 V H 8.85 - 8 V CA 63.33 - 8 V HA 4.05 - 8 V CB 32.23 - 8 V C 176.35 - 9 R N 127.40 - 9 R H 8.21 - 9 R CA 55.83 - 9 R HA 4.23 - 9 R CB 31.03 - 9 R C 176.15 - 10 K N 126.50 - 10 K H 8.57 - 10 K CA 56.03 - 10 K HA 4.31 - 10 K CB 33.33 - 10 K C 176.95 - 11 E N 121.60 - 11 E H 8.39 - 11 E CA 56.33 - 11 E HA 4.27 - 11 E CB 30.33 - 11 E C 176.75 - 12 Q N 121.60 - 12 Q H 8.52 - 12 Q CA 55.63 - 12 Q HA 4.34 - 12 Q CB 30.13 - 12 Q C 176.75 - 13 G N 110.00 - 13 G H 8.47 - 13 G CA 44.93 - 13 G HA2 4.00 - 13 G HA3 3.93 - 14 K CA 56.93 - 14 K HA 4.26 - 14 K CB 32.73 - 15 G CA 45.53 - 15 G HA2 3.89 - 15 G HA3 3.94 - 15 G C 175.25 - 16 A N 124.10 - 16 A H 8.07 - 16 A CA 53.23 - 16 A HA 4.20 - 16 A CB 19.03 - 16 A C 179.05 - 17 S N 114.70 - 17 S H 8.31 - 17 S CA 59.33 - 17 S HA 4.32 - 17 S CB 63.23 - 18 R CA 57.13 - 18 R HA 4.21 - 18 R CB 30.23 - 18 R C 177.55 - 19 R N 121.50 - 19 R H 8.14 - 19 R CA 57.03 - 19 R HA 4.21 - 19 R CB 30.53 - 19 R C 177.65 - 20 L N 122.70 - 20 L H 8.21 - 20 L CA 56.03 - 20 L HA 4.21 - 20 L CB 41.93 - 20 L C 178.35 - 21 R N 121.20 - 21 R H 8.22 - 21 R CA 56.93 - 21 R HA 4.25 - 21 R CB 30.33 - 21 R C 177.85 - 22 A N 124.80 - 22 A H 8.22 - 22 A CA 52.83 - 22 A HA 4.25 - 22 A CB 19.03 - 22 A C 178.35 - 23 A N 121.80 - 23 A H 8.08 - 23 A CA 52.63 - 23 A HA 4.30 - 23 A CB 18.93 - 23 A C 177.85 - 24 N N 115.30 - 24 N H 8.38 - 24 N CA 53.53 - 24 N HA 4.67 - 24 N CB 37.93 - 24 N C 175.25 - 25 K N 118.80 - 25 K H 7.92 - 25 K CA 54.13 - 25 K HA 5.54 - 25 K CB 36.53 - 25 K C 176.15 - 26 F N 120.90 - 26 F H 9.12 - 26 F CA 55.13 - 26 F HA 5.18 - 26 F CB 40.73 - 27 P CA 62.43 - 27 P HA 4.90 - 27 P CB 33.13 - 27 P C 173.95 - 28 A N 115.40 - 28 A H 8.05 - 28 A CA 50.63 - 28 A HA 4.55 - 28 A CB 24.73 - 28 A C 176.95 - 29 I N 120.20 - 29 I H 8.23 - 29 I CA 59.63 - 29 I HA 5.04 - 29 I CB 42.33 - 29 I C 174.55 - 30 I N 123.90 - 30 I H 8.71 - 30 I CA 60.43 - 30 I HA 4.74 - 30 I CB 39.93 - 30 I C 176.05 - 31 Y N 127.90 - 31 Y H 9.20 - 31 Y CA 57.33 - 31 Y HA 4.97 - 31 Y CB 41.23 - 31 Y C 175.65 - 32 G N 107.80 - 32 G H 9.14 - 32 G CA 44.73 - 32 G HA2 4.42 - 32 G HA3 4.07 - 32 G C 175.35 - 33 G N 108.90 - 33 G H 8.53 - 33 G CA 45.93 - 33 G HA2 3.94 - 33 G HA3 3.87 - 33 G C 177.85 - 34 K N 121.10 - 34 K H 8.64 - 34 K CA 56.33 - 34 K HA 4.30 - 34 K CB 32.43 - 34 K C 177.15 - 35 E N 118.80 - 35 E H 7.70 - 35 E CA 55.43 - 35 E HA 4.39 - 35 E CB 31.53 - 35 E C 176.25 - 36 A N 125.50 - 36 A H 8.50 - 36 A CA 50.93 - 36 A HA 4.51 - 36 A CB 17.13 - 37 P CA 63.23 - 37 P HA 4.67 - 37 P CB 32.13 - 37 P C 176.45 - 38 L N 125.20 - 38 L H 8.64 - 38 L CA 53.53 - 38 L HA 4.62 - 38 L CB 45.03 - 38 L C 174.95 - 39 A N 131.10 - 39 A H 8.75 - 39 A CA 51.93 - 39 A HA 4.83 - 39 A CB 18.83 - 39 A C 177.75 - 40 I N 115.50 - 40 I H 8.55 - 40 I CA 59.43 - 40 I HA 5.35 - 40 I CB 43.43 - 40 I C 175.65 - 41 E N 119.50 - 41 E H 9.06 - 41 E CA 55.03 - 41 E HA 4.98 - 41 E CB 33.53 - 41 E C 175.85 - 42 L N 122.20 - 42 L H 8.59 - 42 L CA 52.93 - 42 L HA 4.70 - 42 L CB 45.53 - 42 L C 175.55 - 43 D N 120.30 - 43 D H 8.73 - 43 D CA 54.93 - 43 D HA 4.72 - 43 D CB 42.23 - 43 D C 176.45 - 44 H N 125.80 - 44 H H 8.72 - 44 H CA 61.93 - 44 H HA 4.06 - 44 H CB 29.83 - 44 H C 177.05 - 45 D N 118.90 - 45 D H 8.96 - 45 D CA 57.53 - 45 D HA 4.19 - 45 D CB 39.33 - 45 D C 179.65 - 46 K N 119.30 - 46 K H 8.24 - 46 K CA 59.13 - 46 K HA 4.10 - 46 K CB 32.63 - 46 K C 180.35 - 47 V N 118.50 - 47 V H 7.63 - 47 V CA 65.93 - 47 V HA 3.60 - 47 V CB 30.93 - 47 V C 175.25 - 48 M N 121.10 - 48 M H 8.64 - 48 M CA 57.83 - 48 M HA 3.91 - 48 M CB 31.13 - 48 M C 179.15 - 49 N N 115.50 - 49 N H 7.39 - 49 N CA 55.93 - 49 N HA 4.40 - 49 N CB 38.73 - 49 N C 177.85 - 50 M N 119.30 - 50 M H 7.41 - 50 M CA 59.13 - 50 M HA 3.91 - 50 M CB 33.43 - 50 M C 177.45 - 51 Q N 112.50 - 51 Q H 7.79 - 51 Q CA 56.03 - 51 Q HA 3.26 - 51 Q CB 25.73 - 51 Q C 174.65 - 52 A N 121.10 - 52 A H 6.88 - 52 A CA 52.53 - 52 A HA 4.15 - 52 A CB 18.63 - 52 A C 178.15 - 53 K N 119.30 - 53 K H 7.64 - 53 K CA 54.93 - 53 K HA 4.53 - 53 K CB 32.43 - 53 K C 177.45 - 54 A N 127.30 - 54 A H 8.80 - 54 A CA 55.43 - 54 A HA 4.21 - 54 A CB 18.33 - 54 A C 181.35 - 55 E N 117.30 - 55 E H 9.82 - 55 E CA 59.63 - 55 E HA 4.33 - 55 E CB 28.83 - 55 E C 178.05 - 56 F N 120.30 - 56 F H 8.13 - 56 F CA 60.93 - 56 F HA 3.70 - 56 F CB 39.73 - 56 F C 174.85 - 57 Y N 109.90 - 57 Y H 7.44 - 57 Y CA 58.63 - 57 Y HA 4.24 - 57 Y CB 38.83 - 57 Y C 176.75 - 58 S N 111.90 - 58 S H 7.71 - 58 S CA 58.73 - 58 S HA 4.66 - 58 S CB 64.93 - 58 S C 174.85 - 59 E N 121.20 - 59 E H 7.58 - 59 E CA 55.23 - 59 E HA 4.50 - 59 E CB 31.73 - 59 E C 175.95 - 60 V N 119.70 - 60 V H 8.14 - 60 V CA 63.23 - 60 V HA 4.05 - 60 V CB 31.83 - 60 V C 176.35 - 61 L N 129.70 - 61 L H 9.37 - 61 L CA 53.13 - 61 L HA 4.72 - 61 L CB 43.43 - 61 L C 176.15 - 62 T N 115.90 - 62 T H 8.23 - 62 T CA 62.53 - 62 T HA 4.68 - 62 T CB 70.33 - 62 T C 173.45 - 63 I N 127.50 - 63 I H 8.96 - 63 I CA 58.73 - 63 I HA 4.78 - 63 I CB 38.23 - 63 I C 175.15 - 64 V N 128.60 - 64 V H 8.71 - 64 V CA 61.03 - 64 V HA 4.74 - 64 V CB 31.63 - 64 V C 176.35 - 65 V N 126.90 - 65 V H 8.76 - 65 V CA 59.93 - 65 V HA 4.39 - 65 V CB 33.53 - 65 V C 175.65 - 69 E N 121.40 - 69 E H 8.38 - 69 E CA 55.93 - 69 E HA 4.40 - 69 E CB 30.63 - 69 E C 176.95 - 70 I N 126.50 - 70 I H 9.40 - 70 I CA 60.93 - 70 I HA 4.14 - 70 I CB 40.23 - 70 I C 175.75 - 71 K N 127.50 - 71 K H 8.48 - 71 K CA 55.33 - 71 K HA 5.01 - 71 K CB 31.93 - 71 K C 178.45 - 72 V N 116.70 - 72 V H 9.18 - 72 V CA 58.83 - 72 V HA 5.36 - 72 V CB 37.83 - 72 V C 174.45 - 73 K N 116.40 - 73 K H 9.02 - 73 K CA 54.63 - 73 K HA 4.68 - 73 K CB 35.23 - 73 K C 177.25 - 74 A N 125.60 - 74 A H 9.26 - 74 A CA 52.93 - 74 A HA 4.12 - 74 A CB 18.13 - 74 A C 176.75 - 75 Q N 125.10 - 75 Q H 8.70 - 75 Q CA 56.33 - 75 Q HA 4.55 - 75 Q CB 30.73 - 75 Q C 175.45 - 76 D N 117.90 - 76 D H 7.93 - 76 D CA 54.73 - 76 D HA 4.81 - 76 D CB 43.63 - 76 D C 174.85 - 77 V N 124.60 - 77 V H 8.52 - 77 V CA 61.53 - 77 V HA 4.39 - 77 V CB 33.53 - 77 V C 175.25 - 78 Q N 126.20 - 78 Q H 8.80 - 78 Q CA 54.63 - 78 Q HA 4.59 - 78 Q CB 29.73 - 78 Q C 175.75 - 79 R N 125.40 - 79 R H 8.83 - 79 R CA 54.83 - 79 R HA 4.64 - 79 R CB 32.03 - 79 R C 175.75 - 85 K N 123.20 - 85 K H 8.21 - 85 K CA 54.13 - 85 K HA 4.81 - 85 K CB 35.83 - 86 L CA 54.43 - 86 L HA 4.22 - 86 L CB 42.03 - 86 L C 176.45 - 87 Q N 118.30 - 87 Q H 8.81 - 87 Q CA 56.33 - 87 Q HA 4.53 - 87 Q CB 31.13 - 87 Q C 176.45 - 88 H N 116.20 - 88 H H 7.68 - 88 H CA 57.53 - 88 H HA 5.28 - 88 H CB 32.73 - 88 H C 174.75 - 89 I N 122.30 - 89 I H 6.80 - 89 I CA 61.23 - 89 I HA 4.72 - 89 I CB 43.13 - 89 I C 173.45 - 90 D N 124.30 - 90 D H 8.45 - 90 D CA 53.33 - 90 D HA 5.38 - 90 D CB 43.33 - 90 D C 175.05 - 91 F N 121.40 - 91 F H 9.44 - 91 F CA 56.33 - 91 F HA 5.30 - 91 F CB 42.33 - 91 F C 174.55 - 92 V N 118.80 - 92 V H 9.10 - 92 V CA 58.43 - 92 V HA 5.02 - 92 V CB 34.73 - 92 V C 175.85 - 93 R N 125.20 - 93 R H 8.56 - 93 R CA 58.53 - 93 R HA 4.20 - 93 R CB 30.13 - 93 R C 175.95 - 94 A N 133.00 - 94 A H 8.17 - 94 A CA 52.63 - 94 A HA 4.15 - 94 A CB 20.83 - -S2 -1 0.770889572048 M -2 0.785244159223 F -3 0.808839869677 T -4 0.827179344897 I -5 0.83673764387 N -6 0.839411214599 A -7 0.7746125814 E -8 0.630679958524 V -9 0.51419634902 R -10 0.425203097252 K -11 0.387394534076 E -12 0.372761442261 Q -13 0.402010901437 G -14 0.457149790675 K -15 0.519949733802 G -16 0.56492737853 A -17 0.597315585157 S -18 0.611458801672 R -19 0.61615088361 R -20 0.594967353196 L -21 0.555666438567 R -22 0.468844624487 A -23 0.512482498118 A -24 0.597004375785 N -25 0.81695235681 K -26 0.857726163883 F -27 0.881271513108 P -28 0.876181442896 A -29 0.870528835659 I -30 0.834372195163 I -31 0.812472429927 Y -32 0.773038262956 G -33 0.735810893141 G -34 0.617707600065 K -35 0.57891028505 E -36 0.592776349734 A -37 0.703092805574 P -38 0.80311193592 L -39 0.852351964868 A -40 0.882290320989 I -41 0.868381060371 E -42 0.874856989152 L -43 0.885045585488 D -44 0.916647643285 H -45 0.92126395852 D -46 0.910802785744 K -47 0.898557860477 V -48 0.893754220541 M -49 0.896389475662 N -50 0.887313820778 M -51 0.866810390939 Q -52 0.84039256503 A -53 0.839985116371 K -54 0.856244226848 A -55 0.876446262465 E -56 0.864335914473 F -57 0.815920556691 Y -58 0.711200676597 S -59 0.678691693096 E -60 0.677278886176 V -61 0.765940319462 L -62 0.809639256609 T -63 0.851472130895 I -64 0.847155598786 V -65 0.837347683273 V -69 0.616691299064 E -70 0.708886200948 I -71 0.837643859169 K -72 0.895857125619 V -73 0.854797522256 K -74 0.78530500554 A -75 0.747660659113 Q -76 0.744608132341 D -77 0.765825817054 V -78 0.765001410984 Q -79 0.767130649533 R -85 0.810883961736 K -86 0.782912251266 L -87 0.789055190422 Q -88 0.820744066253 H -89 0.854035869739 I -90 0.870626284006 D -91 0.876022435033 F -92 0.863671038852 V -93 0.783970792472 R -94 0.745291953223 A - -pH -5.00 diff --git a/train_model/shifts/MotA_NTD.tab b/train_model/shifts/MotA_NTD.tab deleted file mode 100644 index c394354..0000000 --- a/train_model/shifts/MotA_NTD.tab +++ /dev/null @@ -1,635 +0,0 @@ -REMARK SHIFT outlier: 41 H HA, SPARTA prediction error -1.21867 ppm - -DATA SEQUENCE MSKVTYIIKA SNDVLNEKTA TILITIAKKD FITAAEVREV HPDLGNAVVN -DATA SEQUENCE SNIGVLIKKG LVEKSGDGLI ITGEAQDIIS NAATLYAQEN APELLK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %-4s %8.2f - - 3 K HA 4.33 - 3 K C 178.20 - 3 K CA 58.13 - 3 K CB 32.23 - 4 V HA 3.64 - 4 V H 8.09 - 4 V C 176.90 - 4 V CA 65.73 - 4 V CB 31.63 - 4 V N 118.70 - 5 T HA 3.73 - 5 T H 7.80 - 5 T C 176.60 - 5 T CA 65.93 - 5 T CB 68.13 - 5 T N 115.90 - 6 Y HA 4.10 - 6 Y H 7.47 - 6 Y C 177.40 - 6 Y CA 62.13 - 6 Y CB 37.83 - 6 Y N 120.80 - 7 I HA 3.65 - 7 I H 7.75 - 7 I C 177.40 - 7 I CA 64.13 - 7 I CB 36.53 - 7 I N 123.10 - 8 I HA 3.31 - 8 I H 8.05 - 8 I C 181.00 - 8 I CA 66.13 - 8 I CB 38.03 - 8 I N 120.90 - 9 K HA 4.19 - 9 K H 8.04 - 9 K C 180.10 - 9 K CA 59.33 - 9 K CB 32.23 - 9 K N 123.20 - 10 A HA 4.25 - 10 A H 8.63 - 10 A C 177.80 - 10 A CA 54.03 - 10 A CB 18.93 - 10 A N 123.70 - 11 S HA 4.44 - 11 S H 7.96 - 11 S C 174.80 - 11 S CA 58.33 - 11 S CB 64.43 - 11 S N 113.60 - 12 N HA 4.46 - 12 N H 8.48 - 12 N C 174.30 - 12 N CA 54.43 - 12 N CB 36.63 - 12 N N 123.00 - 13 D HA 4.08 - 13 D H 7.79 - 13 D C 175.10 - 13 D CA 56.13 - 13 D CB 38.73 - 13 D N 110.40 - 14 V HA 3.89 - 14 V H 7.51 - 14 V C 177.70 - 14 V CA 64.63 - 14 V CB 32.83 - 14 V N 119.80 - 15 L HA 4.39 - 15 L H 7.47 - 15 L C 174.10 - 15 L CA 52.83 - 15 L CB 43.03 - 15 L N 117.80 - 16 N HA 4.67 - 16 N H 7.62 - 16 N C 174.80 - 16 N CA 50.63 - 16 N CB 40.03 - 16 N N 116.80 - 17 E HA 3.73 - 17 E H 9.02 - 17 E C 178.50 - 17 E CA 61.03 - 17 E CB 28.93 - 17 E N 118.80 - 18 K HA 4.01 - 18 K H 8.22 - 18 K C 178.10 - 18 K CA 59.53 - 18 K CB 32.33 - 18 K N 120.30 - 19 T HA 3.69 - 19 T H 8.38 - 19 T C 177.60 - 19 T CA 65.03 - 19 T CB 68.53 - 19 T N 111.07 - 20 A HA 3.99 - 20 A H 9.03 - 20 A C 178.00 - 20 A CA 55.23 - 20 A CB 19.63 - 20 A N 122.10 - 21 T HA 3.83 - 21 T H 7.21 - 21 T C 176.00 - 21 T CA 66.73 - 21 T CB 68.63 - 21 T N 113.40 - 22 I HA 3.53 - 22 I H 7.34 - 22 I C 176.70 - 22 I CA 63.83 - 22 I CB 37.13 - 22 I N 121.80 - 23 L HA 3.77 - 23 L H 8.13 - 23 L C 177.80 - 23 L CA 58.23 - 23 L CB 41.43 - 23 L N 121.80 - 24 I HA 3.59 - 24 I H 7.66 - 24 I C 177.40 - 24 I CA 64.43 - 24 I CB 37.33 - 24 I N 117.90 - 25 T HA 3.83 - 25 T H 7.45 - 25 T C 176.00 - 25 T CA 66.73 - 25 T CB 67.23 - 25 T N 119.10 - 26 I HA 3.77 - 26 I H 7.86 - 26 I C 177.60 - 26 I CA 64.43 - 26 I CB 38.13 - 26 I N 122.00 - 27 A HA 4.04 - 27 A H 8.66 - 27 A C 178.80 - 27 A CA 53.73 - 27 A CB 18.93 - 27 A N 122.30 - 28 K HA 4.10 - 28 K H 7.39 - 28 K C 176.30 - 28 K CA 57.33 - 28 K CB 33.13 - 28 K N 116.00 - 29 K HA 4.43 - 29 K H 7.48 - 29 K C 172.30 - 29 K CA 55.13 - 29 K CB 34.43 - 29 K N 122.70 - 30 D HA 4.39 - 30 D H 8.19 - 30 D C 177.30 - 30 D CA 55.93 - 30 D CB 40.43 - 30 D N 125.60 - 31 F HA 4.03 - 31 F H 8.10 - 31 F C 174.50 - 31 F CA 59.93 - 31 F CB 36.13 - 31 F N 116.60 - 32 I HA 4.25 - 32 I H 7.99 - 32 I C 172.80 - 32 I CA 61.53 - 32 I CB 38.23 - 32 I N 124.40 - 33 T HA 4.89 - 33 T H 8.35 - 33 T C 176.20 - 33 T CA 60.23 - 33 T CB 71.63 - 33 T N 116.80 - 34 A HA 3.80 - 34 A H 9.26 - 34 A C 179.30 - 34 A CA 55.63 - 34 A CB 17.63 - 34 A N 124.90 - 35 A HA 3.94 - 35 A H 8.28 - 35 A C 180.30 - 35 A CA 55.23 - 35 A CB 18.03 - 35 A N 119.30 - 36 E HA 4.02 - 36 E H 7.68 - 36 E C 179.00 - 36 E CA 59.03 - 36 E CB 29.53 - 36 E N 120.50 - 37 V HA 3.50 - 37 V H 8.04 - 37 V C 178.10 - 37 V CA 66.73 - 37 V CB 30.73 - 37 V N 120.90 - 38 R HA 3.86 - 38 R H 8.27 - 38 R C 179.10 - 38 R CA 60.53 - 38 R CB 30.23 - 38 R N 117.70 - 39 E HA 4.02 - 39 E H 7.61 - 39 E C 178.20 - 39 E CA 58.43 - 39 E CB 29.43 - 39 E N 118.60 - 40 V HA 3.94 - 40 V H 7.51 - 40 V C 175.10 - 40 V CA 63.03 - 40 V CB 31.63 - 40 V N 116.50 - 41 H H 7.13 - 41 H C 180.80 - 41 H CA 53.66 - 41 H CB 29.43 - 41 H N 118.70 - 42 P HA 4.56 - 42 P C 177.60 - 42 P CA 64.83 - 42 P CB 31.13 - 43 D HA 4.34 - 43 D H 9.14 - 43 D C 177.10 - 43 D CA 54.63 - 43 D CB 38.93 - 43 D N 117.80 - 44 L HA 4.38 - 44 L H 7.34 - 44 L C 178.10 - 44 L CA 55.63 - 44 L CB 42.53 - 44 L N 120.50 - 45 G HA2 4.41 - 45 G H 7.43 - 45 G HA3 3.85 - 45 G C 174.10 - 45 G CA 44.23 - 45 G N 107.20 - 46 N HA 4.02 - 46 N H 8.66 - 46 N C 176.40 - 46 N CA 56.83 - 46 N CB 38.03 - 46 N N 120.84 - 47 A HA 4.17 - 47 A H 8.53 - 47 A C 180.90 - 47 A CA 55.13 - 47 A CB 17.73 - 47 A N 121.90 - 48 V HA 3.71 - 48 V H 7.76 - 48 V C 179.70 - 48 V CA 65.33 - 48 V CB 31.13 - 48 V N 121.80 - 49 V HA 3.42 - 49 V H 8.44 - 49 V C 177.40 - 49 V CA 67.73 - 49 V CB 30.93 - 49 V N 123.60 - 50 N HA 4.37 - 50 N H 8.48 - 50 N C 179.30 - 50 N CA 55.83 - 50 N CB 37.03 - 50 N N 118.80 - 51 S HA 4.26 - 51 S H 8.47 - 51 S C 177.30 - 51 S CA 61.43 - 51 S CB 62.43 - 51 S N 117.60 - 52 N HA 4.48 - 52 N H 8.00 - 52 N C 177.60 - 52 N CA 57.23 - 52 N CB 39.73 - 52 N N 121.60 - 53 I HA 3.51 - 53 I H 8.71 - 53 I C 177.50 - 53 I CA 67.13 - 53 I CB 37.83 - 53 I N 123.50 - 54 G HA2 3.76 - 54 G H 7.66 - 54 G HA3 3.99 - 54 G C 176.80 - 54 G CA 47.33 - 54 G N 106.20 - 55 V HA 3.68 - 55 V H 7.83 - 55 V C 177.40 - 55 V CA 66.43 - 55 V CB 31.43 - 55 V N 124.30 - 56 L HA 3.84 - 56 L H 7.69 - 56 L C 179.40 - 56 L CA 58.23 - 56 L CB 42.13 - 56 L N 120.30 - 57 I HA 4.47 - 57 I H 8.17 - 57 I C 180.90 - 57 I CA 63.93 - 57 I CB 38.23 - 57 I N 121.50 - 60 G HA2 4.05 - 60 G H 8.04 - 60 G HA3 4.14 - 60 G C 174.90 - 60 G CA 45.73 - 60 G N 108.30 - 61 L HA 4.40 - 61 L H 8.15 - 61 L C 174.60 - 61 L CA 55.23 - 61 L CB 43.03 - 61 L N 119.60 - 62 V HA 4.76 - 62 V H 7.03 - 62 V C 173.10 - 62 V CA 58.93 - 62 V CB 36.93 - 62 V N 118.60 - 65 S HA 4.61 - 65 S H 8.56 - 65 S C 174.80 - 65 S CA 56.53 - 65 S CB 63.43 - 65 S N 121.40 - 66 G HA2 3.70 - 66 G H 9.05 - 66 G HA3 4.02 - 66 G C 174.90 - 66 G CA 46.86 - 66 G N 119.42 - 67 D HA 4.78 - 67 D H 8.91 - 67 D C 175.80 - 67 D CA 54.33 - 67 D CB 41.03 - 67 D N 127.50 - 68 G HA2 3.51 - 68 G H 8.24 - 68 G HA3 4.45 - 68 G C 172.30 - 68 G CA 44.93 - 68 G N 109.30 - 69 L HA 5.14 - 69 L H 8.67 - 69 L C 175.10 - 69 L CA 53.63 - 69 L CB 44.53 - 69 L N 125.10 - 70 I HA 4.90 - 70 I H 8.57 - 70 I C 174.90 - 70 I CA 58.53 - 70 I CB 42.23 - 70 I N 117.80 - 71 I HA 4.94 - 71 I H 8.36 - 71 I C 176.40 - 71 I CA 61.43 - 71 I CB 38.63 - 71 I N 118.80 - 72 T HA 4.61 - 72 T H 7.52 - 72 T C 176.30 - 72 T CA 59.43 - 72 T CB 71.53 - 72 T N 112.30 - 73 G HA2 3.98 - 73 G H 8.96 - 73 G HA3 3.86 - 73 G C 176.20 - 73 G CA 47.23 - 73 G N 109.60 - 74 E HA 4.15 - 74 E H 8.35 - 74 E C 179.50 - 74 E CA 59.43 - 74 E CB 29.23 - 74 E N 122.40 - 75 A HA 4.03 - 75 A H 7.20 - 75 A C 179.00 - 75 A CA 54.63 - 75 A CB 20.33 - 75 A N 122.10 - 76 Q HA 3.90 - 76 Q H 8.37 - 76 Q C 178.60 - 76 Q CA 58.93 - 76 Q CB 27.63 - 76 Q N 119.30 - 77 D HA 4.44 - 77 D H 7.97 - 77 D C 178.20 - 77 D CA 57.13 - 77 D CB 40.03 - 77 D N 121.20 - 78 I HA 3.73 - 78 I H 7.38 - 78 I C 177.50 - 78 I CA 65.53 - 78 I CB 38.23 - 78 I N 122.20 - 79 I HA 3.46 - 79 I H 8.24 - 79 I C 178.80 - 79 I CA 65.53 - 79 I CB 37.53 - 79 I N 121.30 - 80 S HA 4.28 - 80 S H 8.71 - 80 S C 177.40 - 80 S CA 61.53 - 80 S CB 62.43 - 80 S N 118.10 - 81 N HA 4.58 - 81 N H 8.55 - 81 N C 178.00 - 81 N CA 55.63 - 81 N CB 37.63 - 81 N N 123.10 - 82 A HA 4.01 - 82 A H 8.76 - 82 A C 179.00 - 82 A CA 55.23 - 82 A CB 18.83 - 82 A N 124.70 - 83 A HA 4.09 - 83 A H 7.86 - 83 A C 180.70 - 83 A CA 55.03 - 83 A CB 17.63 - 83 A N 122.20 - 84 T HA 3.98 - 84 T H 7.95 - 84 T C 176.10 - 84 T CA 66.13 - 84 T CB 68.23 - 84 T N 118.50 - 85 L HA 4.09 - 85 L H 8.09 - 85 L C 178.90 - 85 L CA 57.63 - 85 L CB 42.13 - 85 L N 123.30 - 86 Y HA 3.27 - 86 Y H 8.05 - 86 Y C 177.50 - 86 Y CA 60.53 - 86 Y CB 37.73 - 86 Y N 120.30 - 87 A HA 3.92 - 87 A H 7.88 - 87 A C 179.30 - 87 A CA 54.33 - 87 A CB 18.13 - 87 A N 122.60 - 88 Q HA 4.06 - 88 Q H 7.92 - 88 Q C 177.60 - 88 Q CA 57.63 - 88 Q CB 28.43 - 88 Q N 117.10 - 89 E HA 4.25 - 89 E H 7.56 - 89 E C 176.50 - 89 E CA 57.23 - 89 E CB 30.23 - 89 E N 118.10 - 90 N HA 4.75 - 90 N H 7.66 - 90 N C 173.80 - 90 N CA 52.83 - 90 N CB 39.53 - 90 N N 118.00 - 91 A HA 4.54 - 91 A H 7.92 - 91 A C 175.20 - 91 A CA 51.63 - 91 A CB 17.53 - 91 A N 125.90 - 92 P HA 4.31 - 92 P C 177.50 - 92 P CA 63.83 - 92 P CB 31.43 - 93 E HA 4.21 - 93 E H 8.60 - 93 E C 176.70 - 93 E CA 57.03 - 93 E CB 29.43 - 93 E N 120.80 - 94 L HA 4.34 - 94 L H 8.09 - 94 L C 177.10 - 94 L CA 54.93 - 94 L CB 41.93 - 94 L N 123.40 - 95 L HA 4.34 - 95 L H 7.96 - 95 L C 176.00 - 95 L CA 54.83 - 95 L CB 41.73 - 95 L N 123.30 - 96 K HA 4.09 - 96 K H 7.63 - 96 K CA 57.43 - 96 K CB 33.53 - 96 K N 127.90 - -S2 -3 0.833229424141 K -4 0.852296736676 V -5 0.881249712513 T -6 0.899025039873 Y -7 0.904750438586 I -8 0.905352887574 I -9 0.841197309601 K -10 0.735373394509 A -11 0.709826839288 S -12 0.737804130088 N -13 0.835314532436 D -14 0.855139425548 V -15 0.871997714893 L -16 0.871881125578 N -17 0.892929744669 E -18 0.888463463967 K -19 0.894762493907 T -20 0.884663595296 A -21 0.886515165549 T -22 0.878083700623 I -23 0.88336596871 L -24 0.88560576616 I -25 0.885784633044 T -26 0.855140485666 I -27 0.829714180566 A -28 0.825387451112 K -29 0.850896118524 K -30 0.869732892173 D -31 0.865013242481 F -32 0.856803833191 I -33 0.861641928554 T -34 0.877550153779 A -35 0.890174013529 A -36 0.899794278084 E -37 0.905095288395 V -38 0.897497623893 R -39 0.886519616011 E -40 0.866386003338 V -41 0.867058424416 H -42 0.82173915338 P -43 0.785801177167 D -44 0.761132719219 L -45 0.794157965777 G -46 0.846421250992 N -47 0.88600389278 A -48 0.905028612509 V -49 0.906624083757 V -50 0.902401512684 N -51 0.896090790713 S -52 0.892746937491 N -53 0.894295738258 I -54 0.892035367705 G -55 0.89380101235 V -56 0.889108421316 L -57 0.878286087658 I -60 0.779577949661 G -61 0.816366818287 L -62 0.879333028878 V -65 0.828631757672 S -66 0.81147030025 G -67 0.815850118104 D -68 0.848858852355 G -69 0.876385518986 L -70 0.883289341019 I -71 0.85544425482 I -72 0.844779144435 T -73 0.840001485655 G -74 0.864654348078 E -75 0.874528494305 A -76 0.887385780832 Q -77 0.896822983881 D -78 0.901124540219 I -79 0.900999899109 I -80 0.883003887514 S -81 0.86727791877 N -82 0.861134143668 A -83 0.865797312611 A -84 0.879268805874 T -85 0.878603390572 L -86 0.877980810292 Y -87 0.844629404888 A -88 0.788446545779 Q -89 0.703591996743 E -90 0.582816543266 N -91 0.512435469903 A -92 0.452804849418 P -93 0.407561065414 E -94 0.341032463074 L -95 0.286579355476 L -96 0.264992959702 K - -pH -5.00 diff --git a/train_model/shifts/R001_alpha_LP_2ALP.tab b/train_model/shifts/R001_alpha_LP_2ALP.tab deleted file mode 100644 index 6f848a4..0000000 --- a/train_model/shifts/R001_alpha_LP_2ALP.tab +++ /dev/null @@ -1,910 +0,0 @@ -DATA SEQUENCE ANIVGGIEYSINNASLCSVGFSVTRGATKGFVTAGHCGTVNATARIAVVGTFAARVFPGNDRAWVSLTAQTLPRVANGSSFVTVRGSTEAAVGAAVCRSGRTTGYQCGTITAKNVTAEGAVRGLTQGNACMGSGGSWITSAGQAQGVMSGGNVQSNGNNCGIRSSLFERLQPILSQYGLSLVTG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 A HA 4.12 -1 A CA 51.36 -1 A CB 19.36 -1 A C 173.03 -2 N HA 5.14 -2 N CA 51.96 -2 N CB 38.26 -2 N C 173.83 -2 N N 118.62 -3 I HA 3.75 -3 I CA 59.86 -3 I CB 34.06 -3 I C 172.43 -3 I N 125.42 -4 V HA 4.17 -4 V CA 59.56 -4 V CB 36.76 -4 V C 174.73 -4 V N 123.42 -5 G CA 47.56 -5 G C 174.23 -5 G N 109.52 -6 G CA 44.36 -6 G C 174.63 -6 G N 111.42 -7 I HA 4.44 -7 I CA 60.96 -7 I CB 38.46 -7 I C 175.33 -7 I N 111.22 -8 E HA 4.6 -8 E CA 56.36 -8 E CB 32.36 -8 E C 175.73 -8 E N 121.02 -9 Y HA 5.31 -9 Y CA 56.26 -9 Y CB 41.26 -9 Y C 172.03 -9 Y N 120.82 -10 S HA 5.69 -10 S CA 54.56 -10 S CB 67.76 -10 S C 175.33 -10 S N 113.52 -11 I HA 4.95 -11 I CA 62.46 -11 I CB 39.76 -11 I C 176.63 -11 I N 121.82 -12 N HA 4.63 -12 N CA 54.16 -12 N CB 36.86 -12 N C 173.53 -12 N N 125.62 -13 N HA 4.33 -13 N CA 54.46 -13 N CB 38.36 -13 N C 175.03 -13 N N 110.82 -14 A HA 4.7 -14 A CA 53.46 -14 A CB 21.26 -14 A C 176.63 -14 A N 119.72 -15 S HA 4.74 -15 S CA 57.36 -15 S CB 64.76 -15 S C 172.43 -15 S N 113.12 -16 L HA 5.16 -16 L CA 53.66 -16 L CB 45.26 -16 L C 176.33 -16 L N 119.72 -17 C HA 4.58 -17 C CA 55.36 -17 C C 171.53 -17 C N 119.52 -18 S HA 5.79 -18 S CA 57.56 -18 S CB 65.46 -18 S C 173.53 -18 S N 111.22 -19 V HA 3.03 -19 V CA 64.06 -19 V CB 32.66 -19 V C 176.33 -19 V N 126.12 -20 G CA 47.66 -20 G C 171.43 -20 G N 117.22 -21 F HA 5.3 -21 F CA 56.76 -21 F CB 45.36 -21 F C 176.03 -21 F N 113.62 -22 S HA 4.84 -22 S CA 60.36 -22 S CB 63.56 -22 S C 174.43 -22 S N 120.82 -23 V HA 5.36 -23 V CA 59.76 -23 V CB 37.16 -23 V C 172.63 -23 V N 119.32 -24 T HA 5.0 -24 T CA 59.46 -24 T CB 72.26 -24 T C 173.83 -24 T N 106.32 -25 R HA 4.43 -25 R CA 54.86 -25 R CB 30.76 -25 R C 176.73 -25 R N 122.92 -26 G CA 47.06 -26 G C 174.73 -26 G N 117.32 -27 A HA 4.38 -27 A CA 52.66 -27 A CB 18.96 -27 A C 178.03 -27 A N 130.12 -28 T HA 4.26 -28 T CA 63.66 -28 T CB 69.66 -28 T C 173.33 -28 T N 117.52 -29 K HA 4.44 -29 K CA 56.46 -29 K CB 35.16 -29 K C 175.63 -29 K N 128.22 -30 G CA 46.56 -30 G C 173.33 -30 G N 107.62 -31 F HA 5.89 -31 F CA 56.96 -31 F CB 42.36 -31 F C 175.03 -31 F N 108.42 -32 V HA 5.3 -32 V CA 60.06 -32 V CB 34.36 -32 V C 176.03 -32 V N 114.02 -33 T HA 5.27 -33 T CA 60.26 -33 T CB 71.16 -33 T C 171.13 -33 T N 119.52 -34 A HA 4.69 -34 A CA 51.86 -34 A CB 18.56 -34 A C 178.03 -34 A N 123.22 -35 G CA 48.46 -35 G C 175.93 -35 G N 111.92 -36 H HA 3.62 -36 H CA 57.46 -36 H CB 24.16 -36 H C 174.83 -36 H N 115.72 -37 C HA 4.01 -37 C CA 60.06 -37 C CB 44.96 -37 C C 173.23 -37 C N 116.22 -38 G CA 44.76 -38 G C 169.73 -38 G N 103.32 -39 T HA 4.16 -39 T CA 58.76 -39 T CB 70.56 -39 T C 174.13 -39 T N 105.72 -40 V HA 3.2 -40 V CA 66.36 -40 V CB 30.96 -40 V C 177.33 -40 V N 119.62 -41 N HA 4.31 -41 N CA 55.96 -41 N CB 37.46 -41 N C 174.53 -41 N N 118.72 -42 A HA 4.5 -42 A CA 52.96 -42 A CB 19.26 -42 A C 177.83 -42 A N 122.92 -43 T HA 4.48 -43 T CA 64.06 -43 T CB 69.96 -43 T C 174.23 -43 T N 117.12 -44 A HA 5.97 -44 A CA 49.96 -44 A CB 20.86 -44 A C 176.53 -44 A N 131.22 -45 R HA 5.58 -45 R CA 54.56 -45 R CB 34.46 -45 R C 175.83 -45 R N 120.92 -46 I HA 4.52 -46 I CA 61.66 -46 I CB 41.06 -46 I C 177.73 -46 I N 119.72 -49 A HA 4.8 -49 A CA 50.26 -49 A CB 20.86 -49 A C 176.63 -49 A N 123.82 -50 V HA 3.98 -50 V CA 64.76 -50 V CB 31.86 -50 V C 177.73 -50 V N 121.92 -51 V HA 4.88 -51 V CA 60.16 -51 V CB 32.66 -51 V C 174.33 -51 V N 119.22 -52 G CA 46.06 -52 G C 171.63 -52 G N 106.12 -53 T HA 5.45 -53 T CA 58.76 -53 T CB 72.66 -53 T C 173.93 -53 T N 110.12 -54 F HA 3.76 -54 F CA 59.86 -54 F CB 40.66 -54 F C 175.63 -54 F N 123.12 -55 A HA 4.03 -55 A CA 52.86 -55 A CB 18.96 -55 A C 177.43 -55 A N 131.12 -56 A HA 4.42 -56 A CA 51.66 -56 A CB 23.16 -56 A C 174.83 -56 A N 115.72 -57 R HA 5.5 -57 R CA 54.96 -57 R CB 33.46 -57 R C 174.63 -57 R N 115.12 -58 V HA 4.4 -58 V CA 63.26 -58 V CB 35.26 -58 V C 175.13 -58 V N 120.32 -59 F HA 5.48 -59 F CA 57.26 -59 F CB 41.26 -59 F N 126.12 -60 P HA 4.16 -60 P CA 63.36 -60 P CB 29.96 -60 P C 175.83 -61 G CA 47.66 -61 G C 175.33 -61 G N 111.32 -62 N HA 5.7 -62 N CA 52.36 -62 N CB 42.36 -62 N C 172.63 -62 N N 119.42 -63 D HA 5.74 -63 D CA 54.26 -63 D CB 39.56 -63 D C 174.03 -63 D N 113.92 -64 R HA 5.59 -64 R CA 53.96 -64 R CB 36.16 -64 R C 173.73 -64 R N 113.52 -65 A HA 5.11 -65 A CA 51.86 -65 A CB 25.86 -65 A C 176.43 -65 A N 119.72 -66 W HA 5.18 -66 W CA 55.96 -66 W CB 31.56 -66 W C 171.33 -66 W N 113.82 -67 V HA 3.38 -67 V CA 59.96 -67 V CB 32.76 -67 V C 173.73 -67 V N 122.72 -68 S HA 4.58 -68 S CA 56.06 -68 S CB 63.46 -68 S C 174.83 -68 S N 120.62 -69 L HA 5.43 -69 L CA 52.86 -69 L CB 43.96 -69 L C 178.43 -69 L N 126.02 -70 T HA 4.64 -70 T CA 61.16 -70 T CB 69.76 -70 T C 175.73 -70 T N 111.82 -72 A HA 4.34 -72 A CA 52.56 -72 A CB 19.16 -72 A C 178.13 -72 A N 121.22 -73 Q HA 4.39 -73 Q CA 54.56 -73 Q CB 27.36 -73 Q C 174.73 -73 Q N 115.52 -74 T HA 4.47 -74 T CA 61.76 -74 T CB 69.66 -74 T C 173.43 -74 T N 118.42 -75 L HA 4.48 -75 L CA 54.66 -75 L CB 41.96 -75 L C 175.93 -75 L N 126.62 -77 P HA 4.88 -77 P CA 60.86 -77 P CB 28.36 -77 P C 175.63 -78 R HA 5.71 -78 R CA 54.76 -78 R CB 37.76 -78 R C 175.33 -78 R N 117.72 -79 V HA 4.2 -79 V CA 61.36 -79 V CB 35.56 -79 V C 174.33 -79 V N 122.32 -80 A HA 4.06 -80 A CA 54.06 -80 A CB 18.86 -80 A C 176.73 -80 A N 130.22 -81 N HA 4.36 -81 N CA 51.06 -81 N CB 37.06 -81 N C 175.23 -81 N N 119.12 -82 G CA 46.76 -82 G C 175.33 -82 G N 114.62 -83 S HA 4.5 -83 S CA 58.66 -83 S CB 63.26 -83 S C 174.03 -83 S N 121.92 -84 S HA 4.6 -84 S CA 55.16 -84 S CB 63.66 -84 S C 173.73 -84 S N 117.52 -85 F HA 5.27 -85 F CA 56.06 -85 F CB 41.46 -85 F C 174.03 -85 F N 116.42 -86 V HA 4.38 -86 V CA 61.16 -86 V CB 34.86 -86 V C 176.43 -86 V N 121.72 -87 T HA 4.75 -87 T CA 63.86 -87 T CB 68.96 -87 T C 173.43 -87 T N 125.92 -88 V HA 3.98 -88 V CA 63.26 -88 V CB 31.76 -88 V C 175.03 -88 V N 127.72 -89 R HA 4.81 -89 R CA 55.56 -89 R CB 32.06 -89 R C 176.53 -89 R N 126.22 -90 G CA 45.46 -90 G C 171.83 -90 G N 105.12 -91 S HA 5.08 -91 S CA 56.46 -91 S CB 63.26 -91 S C 175.03 -91 S N 113.62 -92 T HA 4.02 -92 T CA 64.86 -92 T CB 68.36 -92 T C 175.53 -92 T N 123.62 -93 E HA 4.41 -93 E CA 57.66 -93 E CB 30.06 -93 E C 175.93 -93 E N 133.22 -94 A HA 4.49 -94 A CA 50.96 -94 A CB 19.06 -94 A C 177.03 -94 A N 130.42 -95 A HA 4.27 -95 A CA 51.06 -95 A CB 20.76 -95 A C 177.23 -95 A N 124.72 -96 V HA 3.4 -96 V CA 65.76 -96 V CB 31.06 -96 V C 176.93 -96 V N 117.32 -97 G CA 44.46 -97 G C 174.13 -97 G N 117.12 -98 A HA 4.46 -98 A CA 52.06 -98 A CB 20.86 -98 A C 177.03 -98 A N 122.92 -99 A HA 5.0 -99 A CA 51.86 -99 A CB 19.26 -99 A C 178.03 -99 A N 122.52 -100 V HA 4.52 -100 V CA 60.96 -100 V CB 35.56 -100 V C 170.83 -100 V N 120.72 -101 C HA 5.12 -101 C CA 55.46 -101 C CB 49.36 -101 C C 171.23 -101 C N 122.42 -102 R HA 5.11 -102 R CA 52.96 -102 R CB 28.96 -102 R C 173.53 -102 R N 115.62 -103 S HA 5.19 -103 S CA 55.76 -103 S CB 66.56 -103 S C 176.13 -103 S N 109.42 -104 G CA 46.36 -104 G C 173.83 -104 G N 116.72 -105 R HA 4.41 -105 R CA 56.66 -105 R CB 28.36 -105 R C 176.53 -105 R N 113.72 -106 T HA 4.38 -106 T CA 65.26 -106 T C 175.63 -106 T N 119.42 -107 T HA 4.53 -107 T CA 61.26 -107 T CB 70.36 -107 T C 175.63 -107 T N 110.62 -108 G CA 46.46 -108 G C 172.93 -108 G N 112.42 -109 Y HA 5.61 -109 Y CA 56.66 -109 Y CB 40.66 -109 Y C 176.03 -109 Y N 127.52 -110 Q HA 4.63 -110 Q CA 53.06 -110 Q CB 31.86 -110 Q C 175.43 -110 Q N 125.22 -111 C HA 5.26 -111 C CA 56.06 -111 C CB 48.16 -111 C C 174.13 -111 C N 117.22 -112 G CA 46.06 -112 G C 172.93 -112 G N 109.82 -113 T HA 5.5 -113 T CA 60.46 -113 T CB 72.56 -113 T C 174.63 -113 T N 119.32 -114 I HA 4.51 -114 I CA 61.96 -114 I CB 37.66 -114 I C 177.13 -114 I N 121.42 -115 T HA 4.59 -115 T CA 62.06 -115 T CB 69.76 -115 T C 176.93 -115 T N 121.02 -116 A HA 4.5 -116 A CA 52.96 -116 A CB 21.86 -116 A C 174.63 -116 A N 121.92 -117 K HA 4.69 -117 K CA 55.06 -117 K CB 36.56 -117 K C 174.53 -117 K N 117.62 -118 N HA 3.81 -118 N CA 53.96 -118 N CB 37.26 -118 N C 174.63 -118 N N 117.72 -119 V HA 3.96 -119 V CA 62.56 -119 V CB 33.06 -119 V C 175.63 -119 V N 123.42 -120 T HA 5.12 -120 T CA 61.06 -120 T CB 69.86 -120 T C 173.73 -120 T N 121.72 -121 A HA 4.32 -121 A CA 49.86 -121 A CB 21.46 -121 A C 175.43 -121 A N 130.02 -125 E HA 4.1 -125 E CA 58.36 -125 E CB 29.16 -125 E C 175.83 -125 E N 112.92 -126 G CA 43.66 -126 G C 171.03 -126 G N 106.32 -127 A HA 4.97 -127 A CA 51.76 -127 A CB 19.36 -127 A C 179.63 -127 A N 119.92 -128 V HA 4.04 -128 V CA 61.86 -128 V CB 34.16 -128 V C 173.83 -128 V N 123.32 -129 R HA 4.77 -129 R CA 54.76 -129 R CB 32.56 -129 R C 176.43 -129 R N 123.82 -130 G CA 46.66 -130 G C 177.23 -130 G N 104.72 -131 L HA 4.48 -131 L CA 55.06 -131 L CB 42.76 -131 L C 176.23 -131 L N 125.82 -132 T HA 4.37 -132 T CA 61.56 -132 T CB 68.26 -132 T C 170.63 -132 T N 117.82 -133 Q HA 4.9 -133 Q CA 54.06 -133 Q CB 34.46 -133 Q C 174.63 -133 Q N 126.62 -134 G CA 44.56 -134 G C 173.13 -134 G N 112.52 -135 N HA 4.94 -135 N CA 51.46 -135 N CB 38.16 -135 N C 177.73 -135 N N 112.42 -136 A HA 4.2 -136 A CA 51.76 -136 A CB 19.16 -136 A C 176.33 -136 A N 118.02 -137 C HA 4.93 -137 C CA 55.86 -137 C CB 47.96 -137 C C 170.33 -137 C N 121.12 -138 M HA 4.66 -138 M CA 54.26 -138 M CB 34.16 -138 M C 173.63 -138 M N 114.82 -139 G CA 44.46 -139 G C 174.23 -139 G N 107.02 -143 S HA 3.77 -143 S CA 62.06 -143 S C 171.33 -144 G CA 46.66 -144 G C 172.03 -144 G N 113.32 -145 G CA 44.46 -145 G C 173.23 -145 G N 99.62 -146 S HA 3.98 -146 S CA 57.86 -146 S CB 64.26 -146 S C 174.73 -146 S N 111.22 -147 W HA 5.38 -147 W CA 57.26 -147 W CB 28.56 -147 W C 175.83 -147 W N 121.22 -148 I HA 5.21 -148 I CA 59.86 -148 I CB 44.26 -148 I C 172.33 -148 I N 125.32 -149 T HA 4.92 -149 T CA 60.66 -149 T CB 71.06 -149 T C 176.73 -149 T N 115.52 -150 S HA 4.2 -150 S CA 61.26 -150 S CB 62.46 -150 S C 175.13 -150 S N 118.02 -151 A HA 4.55 -151 A CA 51.96 -151 A CB 18.96 -151 A C 178.03 -151 A N 120.32 -152 G CA 46.26 -152 G C 175.13 -152 G N 106.52 -153 Q HA 4.47 -153 Q CA 53.36 -153 Q CB 25.86 -153 Q C 176.73 -153 Q N 116.42 -154 A HA 4.17 -154 A CA 53.36 -154 A CB 21.36 -154 A C 175.73 -154 A N 136.12 -155 Q HA 4.45 -155 Q CA 55.06 -155 Q CB 31.26 -155 Q C 176.73 -155 Q N 117.32 -156 G CA 47.16 -156 G C 171.03 -156 G N 102.32 -157 V HA 5.57 -157 V CA 58.46 -157 V CB 35.26 -157 V C 176.03 -157 V N 110.52 -158 M HA 4.43 -158 M CA 57.36 -158 M C 175.03 -158 M N 125.02 -159 S HA 4.44 -159 S CA 59.36 -159 S CB 64.36 -159 S C 174.03 -159 S N 125.12 -160 G CA 46.46 -160 G C 170.83 -160 G N 104.82 -161 G C 174.23 -161 G N 107.02 -162 N HA 5.01 -162 N CA 52.16 -162 N CB 35.86 -162 N C 175.63 -162 N N 119.72 -163 V HA 3.5 -163 V CA 63.46 -163 V CB 32.26 -163 V C 175.93 -163 V N 116.22 -164 Q HA 4.64 -164 Q CA 53.96 -164 Q CB 29.86 -164 Q C 177.83 -164 Q N 121.52 -165 S HA 4.22 -165 S CA 61.46 -165 S CB 62.56 -165 S C 174.53 -165 S N 117.32 -166 N HA 4.6 -166 N CA 52.76 -166 N CB 36.96 -166 N C 176.33 -166 N N 117.52 -167 G CA 45.36 -167 G C 172.93 -167 G N 107.02 -168 N HA 5.61 -168 N CA 52.96 -168 N CB 42.56 -168 N C 175.53 -168 N N 115.32 -169 N HA 5.34 -169 N CA 51.76 -169 N CB 36.86 -169 N C 175.33 -169 N N 117.62 -170 C HA 4.32 -170 C CA 57.46 -170 C CB 43.76 -170 C C 175.63 -170 C N 116.32 -171 G CA 45.06 -171 G C 173.43 -171 G N 109.12 -172 I HA 4.82 -172 I CA 57.46 -172 I CB 37.86 -172 I N 113.82 -177 R HA 4.3 -177 R CA 57.66 -177 R CB 32.76 -177 R C 174.73 -177 R N 120.12 -178 S HA 4.37 -178 S CA 56.86 -178 S CB 63.06 -178 S C 172.63 -178 S N 117.02 -179 S HA 5.16 -179 S CA 56.96 -179 S CB 64.16 -179 S C 172.43 -179 S N 122.82 -180 L HA 5.35 -180 L CA 53.66 -180 L CB 44.66 -180 L C 176.53 -180 L N 124.82 -181 F HA 5.2 -181 F CA 54.56 -181 F CB 41.96 -181 F C 171.23 -181 F N 121.22 -182 E HA 5.14 -182 E CA 54.36 -182 E CB 32.06 -182 E C 176.83 -182 E N 124.82 -183 R HA 4.5 -183 R CA 57.96 -183 R CB 30.86 -183 R C 175.63 -183 R N 129.82 -184 L HA 4.25 -184 L CA 56.76 -184 L CB 43.86 -184 L C 179.03 -184 L N 120.52 -185 Q HA 4.02 -185 Q N 119.32 -186 P HA 4.38 -186 P CA 65.46 -186 P CB 31.56 -186 P C 179.03 -187 I HA 3.45 -187 I CA 65.76 -187 I CB 38.96 -187 I C 177.53 -187 I N 115.72 -188 L HA 3.83 -188 L CA 58.06 -188 L CB 39.36 -188 L C 180.23 -188 L N 115.22 -189 S HA 4.22 -189 S CA 60.96 -189 S CB 62.86 -189 S C 175.23 -189 S N 110.92 -190 Q HA 3.81 -190 Q CA 59.16 -190 Q CB 27.06 -190 Q C 178.13 -190 Q N 121.82 -191 Y HA 4.87 -191 Y CA 56.06 -191 Y CB 38.36 -191 Y C 175.23 -191 Y N 111.72 -192 G CA 47.16 -192 G C 175.13 -192 G N 110.92 -193 L HA 4.58 -193 L CA 52.56 -193 L CB 45.16 -193 L C 176.03 -193 L N 117.82 -194 S HA 4.72 -194 S CA 56.46 -194 S CB 63.96 -194 S C 173.93 -194 S N 115.22 -195 L HA 4.18 -195 L CA 55.16 -195 L CB 43.86 -195 L C 176.43 -195 L N 127.32 -196 V HA 4.07 -196 V CA 63.46 -196 V CB 31.06 -196 V C 175.13 -196 V N 127.42 -197 T HA 4.92 -197 T CA 59.86 -197 T CB 71.66 -197 T C 174.23 -197 T N 118.12 -198 G CA 45.56 -198 G N 114.02 - -S2 -1 0.75068569871 A -2 0.747222975296 N -3 0.741155779503 I -4 0.761195181329 V -5 0.774973402742 G -6 0.78073272756 G -7 0.795582270652 I -8 0.83438430275 E -9 0.888720671023 Y -10 0.900005943659 S -11 0.861584434748 I -12 0.824731444765 N -13 0.806581704241 N -14 0.825093084475 A -15 0.847365919678 S -16 0.872906458558 L -17 0.886545118449 C -18 0.903431837718 S -19 0.905009429709 V -20 0.90114909029 G -21 0.896372459568 F -22 0.899036994995 S -23 0.904466157776 V -24 0.879395282991 T -25 0.790642100921 R -26 0.748987928149 G -27 0.71569522217 A -28 0.75862763797 T -29 0.792695480187 K -30 0.858731491346 G -31 0.902173598594 F -32 0.913800005469 V -33 0.90944129541 T -34 0.897995330062 A -35 0.904407115863 G -36 0.911391895369 H -37 0.916243839005 C -38 0.911283274901 G -39 0.899731971168 T -40 0.878456723486 V -41 0.831755675111 N -42 0.82384533358 A -43 0.842743041633 T -44 0.891553709956 A -45 0.888912580926 R -46 0.845894619122 I -94 0.775110772578 A -95 0.792789726202 A -96 0.840093561196 V -104 0.748948445309 G -108 0.770522136193 G -134 0.793700698836 G -161 0.599262722117 G -165 0.771911075003 S - -pH -5.00 diff --git a/train_model/shifts/R002_bmr15817.tab b/train_model/shifts/R002_bmr15817.tab deleted file mode 100644 index 6f1b301..0000000 --- a/train_model/shifts/R002_bmr15817.tab +++ /dev/null @@ -1,669 +0,0 @@ -DATA SEQUENCE NQASVVANQLIPINTALTLVMMRSEVVTPVGIPAEDIPRLVSMQVNRAVPLGTTLMPDMVKGYAALE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 N HA 4.760 -1 N HB2 2.760 -1 N HB3 2.690 -1 N C 173.810 -1 N CA 52.860 -1 N CB 38.960 -2 Q H 8.340 -2 Q HA 4.330 -2 Q C 174.910 -2 Q CA 55.760 -2 Q CB 30.160 -2 Q CG 33.860 -2 Q N 120.450 -3 A H 8.930 -3 A HA 4.510 -3 A HB 1.320 -3 A C 177.910 -3 A CA 51.860 -3 A CB 19.860 -3 A N 128.650 -4 S H 9.130 -4 S HA 5.540 -4 S C 171.200 -4 S CA 57.600 -4 S CB 66.660 -4 S N 118.950 -5 V H 8.130 -5 V HA 4.210 -5 V HB 1.820 -5 V HG1 0.810 -5 V HG2 0.770 -5 V C 174.110 -5 V CA 63.060 -5 V CB 31.860 -5 V CG1 22.860 -5 V CG2 23.060 -5 V N 121.150 -6 V H 9.010 -6 V HA 4.540 -6 V HB 1.480 -6 V C 175.010 -6 V CA 59.760 -6 V CB 35.690 -6 V CG1 22.360 -6 V CG2 20.360 -6 V N 127.250 -7 A H 8.340 -7 A HA 4.460 -7 A HB 1.650 -7 A C 177.710 -7 A CA 52.860 -7 A CB 19.260 -7 A N 127.250 -8 N H 9.030 -8 N HA 4.710 -8 N HB2 2.020 -8 N HB3 2.700 -8 N C 172.810 -8 N CA 52.060 -8 N CB 40.660 -8 N N 124.350 -9 Q H 7.790 -9 Q HA 4.400 -9 Q C 172.510 -9 Q CA 53.160 -9 Q CB 32.760 -9 Q CG 32.760 -9 Q N 111.750 -10 L H 8.330 -10 L HA 4.700 -10 L HG 1.290 -10 L CA 56.060 -10 L CB 40.860 -10 L CD1 23.460 -10 L CD2 25.060 -10 L CG 27.960 -10 L N 120.050 -11 I H 9.240 -11 I HA 4.580 -11 I HB 1.990 -11 I HD1 0.910 -11 I HG2 1.050 -11 I CA 58.960 -11 I CB 39.660 -11 I CD1 13.760 -11 I CG1 26.260 -11 I CG2 19.060 -12 P HA 4.390 -12 P C 176.410 -12 P CA 61.760 -12 P CB 32.360 -12 P CD 50.860 -12 P CG 27.260 -13 I H 8.320 -13 I HA 3.340 -13 I HB 1.620 -13 I HD1 0.930 -13 I HG12 1.130 -13 I HG13 0.920 -13 I HG2 0.860 -13 I C 173.310 -13 I CA 63.670 -13 I CB 38.710 -13 I CD1 14.540 -13 I CG1 29.060 -13 I CG2 15.160 -13 I N 121.150 -14 N H 7.350 -14 N HA 4.570 -14 N HB2 3.000 -14 N HB3 3.090 -14 N C 173.810 -14 N CA 55.160 -14 N CB 36.960 -14 N N 116.850 -15 T H 7.410 -15 T HA 4.010 -15 T HB 3.920 -15 T HG2 1.190 -15 T C 172.710 -15 T CA 64.260 -15 T CB 69.460 -15 T CG2 21.810 -15 T N 116.750 -16 A H 8.410 -16 A HA 4.280 -16 A HB 1.240 -16 A C 176.410 -16 A CA 50.660 -16 A CB 18.660 -16 A N 127.950 -17 L H 9.070 -17 L HA 4.550 -17 L HB2 1.020 -17 L HB3 2.250 -17 L HG 1.930 -17 L C 178.610 -17 L CA 55.860 -17 L CB 42.660 -17 L CD1 25.660 -17 L CD2 25.660 -17 L CG 27.660 -17 L N 124.750 -18 T H 7.920 -18 T HA 4.700 -18 T HB 4.540 -18 T HG2 1.260 -18 T C 175.110 -18 T CA 59.020 -18 T CB 71.160 -18 T CG2 21.610 -18 T N 113.050 -19 L H 8.830 -19 L HA 3.830 -19 L HB2 1.730 -19 L HB3 1.560 -19 L HD1 0.920 -19 L HD2 0.780 -19 L HG 1.680 -19 L C 179.410 -19 L CA 58.660 -19 L CB 41.960 -19 L CD1 24.960 -19 L CD2 23.660 -19 L CG 26.660 -19 L N 120.150 -20 V H 7.440 -20 V HA 4.130 -20 V HB 2.230 -20 V C 176.610 -20 V CA 63.360 -20 V CB 31.260 -20 V CG1 20.260 -20 V CG2 20.260 -20 V N 110.450 -21 M H 7.560 -21 M HA 3.990 -21 M HB2 2.840 -21 M HB3 2.430 -21 M C 175.310 -21 M CA 57.860 -21 M CB 33.160 -21 M N 116.950 -22 M H 7.640 -22 M HA 4.880 -22 M HB2 1.710 -22 M HB3 2.050 -22 M C 173.410 -22 M CA 55.200 -22 M CB 38.340 -22 M CG 31.660 -22 M N 117.450 -23 R H 9.050 -23 R HA 4.840 -23 R C 172.810 -23 R CA 53.760 -23 R CB 33.160 -23 R CD 43.360 -23 R CG 27.060 -23 R N 119.650 -24 S H 8.260 -24 S HA 5.250 -24 S HB2 3.600 -24 S HB3 3.530 -24 S C 174.510 -24 S CA 55.860 -24 S CB 64.360 -24 S N 114.450 -25 E H 8.960 -25 E HA 4.600 -25 E HB2 1.880 -25 E HB3 1.770 -25 E C 174.610 -25 E CA 55.460 -25 E CB 34.860 -25 E CG 36.260 -25 E N 124.450 -26 V H 9.040 -26 V HA 4.100 -26 V HB 2.060 -26 V HG1 0.800 -26 V HG2 0.640 -26 V C 174.410 -26 V CA 64.060 -26 V CB 29.960 -26 V CG1 21.160 -26 V CG2 20.660 -26 V N 126.050 -27 V H 8.180 -27 V HA 4.680 -27 V HB 2.040 -27 V CA 59.460 -27 V CB 35.960 -27 V CG1 22.120 -27 V CG2 17.860 -27 V N 122.750 -28 T H 8.270 -28 T HA 4.400 -28 T HB 3.910 -28 T HG2 1.160 -28 T CA 58.860 -28 T CB 71.260 -28 T CG2 20.560 -29 P HA 4.750 -29 P HB2 2.080 -29 P HB3 2.450 -29 P HD2 3.620 -29 P HD3 3.620 -29 P HG2 1.930 -29 P HG3 1.760 -29 P C 175.810 -29 P CA 62.290 -29 P CB 34.560 -29 P CD 50.180 -29 P CG 24.960 -30 V H 8.240 -30 V HA 3.830 -30 V HB 2.180 -30 V HG1 1.080 -30 V HG2 0.990 -30 V C 175.810 -30 V CA 62.360 -30 V CG1 21.260 -30 V CG2 19.760 -30 V N 116.650 -31 G H 8.230 -31 G HA2 4.940 -31 G HA3 3.500 -31 G CA 44.960 -31 G N 110.650 -32 I H 8.660 -32 I HA 3.890 -32 I HB 1.280 -32 I HD1 0.100 -32 I HG2 1.010 -32 I CA 61.110 -32 I CB 39.560 -32 I CD1 13.760 -32 I CG1 28.560 -32 I CG2 15.750 -33 P HA 4.670 -33 P HB2 1.990 -33 P HB3 2.380 -33 P HG2 1.970 -33 P HG3 2.040 -33 P C 178.010 -33 P CA 62.960 -33 P CB 32.560 -33 P CD 50.960 -33 P CG 27.560 -34 A H 8.220 -34 A HA 3.840 -34 A HB 1.230 -34 A C 179.610 -34 A CA 54.440 -34 A CB 18.560 -34 A N 124.650 -35 E H 9.090 -35 E HA 4.040 -35 E HG2 2.380 -35 E HG3 2.270 -35 E C 176.510 -35 E CA 59.060 -35 E CB 28.760 -35 E CG 36.660 -35 E N 117.850 -36 D H 8.160 -36 D HA 4.920 -36 D HB2 2.940 -36 D HB3 2.780 -36 D CA 54.760 -36 D CB 40.560 -36 D N 117.250 -37 I H 7.640 -37 I HA 3.680 -37 I HB 1.910 -37 I HD1 0.800 -37 I HG12 1.180 -37 I HG13 1.890 -37 I HG2 0.830 -37 I CA 69.060 -37 I CB 36.260 -37 I CD1 12.090 -37 I CG1 33.210 -37 I CG2 16.620 -38 P HA 4.190 -38 P HB2 1.860 -38 P HB3 2.350 -38 P HD2 3.510 -38 P HD3 3.710 -38 P HG2 1.980 -38 P HG3 2.070 -38 P C 179.110 -38 P CA 65.740 -38 P CB 31.060 -38 P CD 48.860 -38 P CG 28.360 -39 R H 7.310 -39 R HA 4.230 -39 R C 175.610 -39 R CA 57.160 -39 R CB 30.660 -39 R CD 43.960 -39 R CG 27.360 -39 R N 114.650 -40 L H 7.670 -40 L HA 4.150 -40 L HB2 1.430 -40 L HB3 1.760 -40 L HG 0.790 -40 L C 177.510 -40 L CA 55.360 -40 L CB 42.560 -40 L CD1 24.260 -40 L CD2 24.860 -40 L CG 26.660 -40 L N 117.850 -41 V H 6.650 -41 V HA 3.230 -41 V HB 1.950 -41 V HG1 0.970 -41 V HG2 1.060 -41 V C 177.510 -41 V CA 65.080 -41 V CB 31.460 -41 V CG1 22.960 -41 V CG2 21.260 -41 V N 116.250 -42 S H 9.370 -42 S HA 4.450 -42 S C 173.710 -42 S CA 58.060 -42 S CB 63.660 -42 S N 121.550 -43 M H 8.720 -43 M HA 4.550 -43 M C 174.810 -43 M CA 56.860 -43 M CB 32.660 -43 M CG 30.960 -43 M N 123.450 -44 Q H 8.870 -44 Q HA 5.290 -44 Q C 176.810 -44 Q CA 54.360 -44 Q CB 32.160 -44 Q CG 33.960 -44 Q N 118.250 -45 V H 7.510 -45 V HA 5.340 -45 V HB 2.480 -45 V HG1 1.020 -45 V HG2 1.120 -45 V C 177.810 -45 V CA 59.710 -45 V CB 33.360 -45 V CG1 22.260 -45 V CG2 20.560 -45 V N 111.050 -46 N H 8.530 -46 N HA 4.730 -46 N HB2 3.250 -46 N HB3 2.420 -46 N C 174.310 -46 N CA 51.760 -46 N CB 39.260 -46 N N 118.250 -47 R H 7.790 -47 R HA 4.400 -47 R HG2 1.570 -47 R HG3 1.480 -47 R C 172.110 -47 R CA 53.560 -47 R CB 31.860 -47 R CD 43.860 -47 R CG 23.860 -47 R N 114.450 -48 A H 8.440 -48 A HA 4.730 -48 A HB 1.310 -48 A CA 51.860 -48 A CB 18.160 -48 A N 120.350 -49 V H 9.230 -49 V HA 4.460 -49 V HB 2.240 -49 V HG1 0.880 -49 V HG2 1.000 -49 V CA 59.460 -49 V CB 33.560 -49 V CG1 22.260 -49 V CG2 20.260 -50 P HA 4.300 -50 P C 176.110 -50 P CA 62.260 -50 P CB 32.360 -50 P CD 51.060 -50 P CG 27.360 -51 L H 8.150 -51 L HA 3.380 -51 L HB2 1.560 -51 L HB3 1.320 -51 L HG 1.300 -51 L C 177.610 -51 L CA 57.660 -51 L CD1 25.060 -51 L CD2 24.660 -51 L CG 27.060 -51 L N 123.950 -52 G H 8.870 -52 G HA2 4.200 -52 G HA3 3.470 -52 G C 173.710 -52 G CA 45.260 -52 G N 114.650 -53 T H 7.730 -53 T HA 4.260 -53 T HB 4.090 -53 T HG2 1.250 -53 T C 173.210 -53 T CA 63.040 -53 T CB 69.560 -53 T CG2 21.430 -53 T N 118.050 -54 T H 8.700 -54 T HA 4.270 -54 T HB 3.920 -54 T HG2 1.100 -54 T C 173.210 -54 T CA 63.060 -54 T CB 68.800 -54 T CG2 22.660 -54 T N 124.050 -55 L H 9.080 -55 L HA 4.340 -55 L HB2 1.420 -55 L HB3 1.180 -55 L HD1 0.650 -55 L HD2 0.770 -55 L HG 1.420 -55 L CA 55.460 -55 L CB 42.160 -55 L CD1 26.060 -55 L CD2 25.160 -55 L CG 28.360 -55 L N 130.550 -56 M H 7.820 -56 M HA 5.040 -56 M HB2 2.550 -56 M HB3 2.290 -56 M CA 51.060 -56 M CB 31.860 -57 P HA 3.620 -57 P HB2 2.070 -57 P HB3 2.430 -57 P HD2 4.090 -57 P HD3 3.880 -57 P HG2 2.250 -57 P HG3 1.810 -57 P C 176.410 -57 P CA 65.960 -57 P CB 32.660 -57 P CD 50.460 -57 P CG 27.660 -58 D H 8.000 -58 D HA 4.450 -58 D HB2 2.820 -58 D HB3 2.630 -58 D C 177.010 -58 D CA 54.560 -58 D CB 39.760 -58 D N 110.350 -59 M H 8.120 -59 M HA 4.490 -59 M HB2 2.230 -59 M HB3 2.400 -59 M C 174.510 -59 M CA 56.960 -59 M CB 33.760 -59 M CG 30.160 -59 M N 116.850 -60 V H 7.040 -60 V HA 4.420 -60 V HB 1.800 -60 V HG1 0.620 -60 V HG2 0.910 -60 V C 176.010 -60 V CA 61.160 -60 V CB 33.260 -60 V CG1 21.160 -60 V CG2 21.960 -60 V N 117.350 -61 K H 9.080 -61 K HA 4.160 -61 K HD2 1.460 -61 K HD3 1.320 -61 K HE2 2.890 -61 K HE3 2.980 -61 K HG2 1.620 -61 K HG3 1.730 -61 K C 177.310 -61 K CA 58.060 -61 K CD 25.410 -61 K CE 42.070 -61 K CG 29.700 -61 K N 129.650 -62 G H 8.950 -62 G HA2 4.180 -62 G HA3 4.180 -62 G C 175.510 -62 G CA 45.460 -62 G N 113.150 -63 Y H 7.740 -63 Y HA 3.870 -63 Y HB2 2.870 -63 Y HB3 3.140 -63 Y C 176.010 -63 Y CA 61.720 -63 Y CB 38.860 -63 Y N 121.650 -64 A H 8.270 -64 A HA 4.070 -64 A HB 1.400 -64 A C 177.010 -64 A CA 53.140 -64 A CB 18.760 -64 A N 122.450 -65 A H 7.500 -65 A HA 4.170 -65 A HB 1.360 -65 A C 177.910 -65 A CA 52.260 -65 A CB 18.860 -65 A N 119.450 -66 L H 7.650 -66 L HA 4.080 -66 L HB2 1.350 -66 L HB3 1.220 -66 L HD1 0.910 -66 L HD2 0.750 -66 L HG 1.580 -66 L CA 55.160 -66 L CB 41.760 -66 L CD1 24.660 -66 L CD2 23.060 -66 L CG 26.760 -66 L N 119.950 -67 E H 8.150 -67 E HA 4.050 -67 E HG2 2.090 -67 E HG3 2.190 -67 E CG 36.060 - -S2 -1 0.557133547509 N -2 0.625903570094 Q -3 0.717597792243 A -4 0.838677481091 S -5 0.814060381174 V -6 0.805492188843 V -7 0.793146936072 A -8 0.834371073707 N -9 0.856499228888 Q -10 0.842101806863 L -11 0.832887425758 I -12 0.83030365263 P -13 0.861638913314 I -14 0.863194042918 N -15 0.83915971545 T -16 0.797377222871 A -17 0.795773559931 L -18 0.813165500735 T -19 0.85032413489 L -20 0.855035267122 V -21 0.871413853607 M -22 0.880361344521 M -23 0.886150637056 R -24 0.863336246576 S -25 0.844539545614 E -26 0.829666320001 V -27 0.824885392847 V -28 0.789931034681 T -29 0.778513926546 P -30 0.771816780327 V -31 0.794394585958 G -32 0.797078743958 I -33 0.801672829312 P -34 0.810011696273 A -35 0.843196941318 E -36 0.876277719229 D -37 0.903002675999 I -38 0.858949311671 P -39 0.833752526909 R -40 0.806226998112 L -41 0.818587576573 V -42 0.807487083317 S -43 0.832337774634 M -44 0.856871113485 Q -45 0.895072087267 V -46 0.881423852438 N -47 0.876922218056 R -48 0.854344300717 A -49 0.850481706876 V -50 0.825357506156 P -51 0.822754700582 L -52 0.815090125428 G -53 0.811175708356 T -54 0.812999950729 T -55 0.826067058377 L -56 0.858632692038 M -57 0.869297929681 P -58 0.855783938024 D -59 0.812916180867 M -60 0.788718528566 V -61 0.788064879215 K -62 0.800272535641 G -63 0.789132736977 Y -64 0.704384807014 A -65 0.632839983905 A -66 0.539163753929 L -67 0.515225569835 E - -pH -7.00 diff --git a/train_model/shifts/R003_bmr4061.tab b/train_model/shifts/R003_bmr4061.tab deleted file mode 100644 index eb67a04..0000000 --- a/train_model/shifts/R003_bmr4061.tab +++ /dev/null @@ -1,613 +0,0 @@ -DATA SEQUENCE VLSEGEWQLVLHVWAKVEADVAGHGQDILIRLFKSHPETLEKFDRFKHLKTEAEMKASEDLKKHGVTVLTALGAILKKKGHHEAPLAQSHATKHKIPIKYLEFISEAIIHVLHSRHPGDFGADAQGAMNKALELFRKDIAAKYKELGYQG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 V CA 61.900 -1 V CB 34.200 -2 L N 126.230 -2 L H 8.330 -2 L CA 56.000 -2 L CB 42.000 -3 S N 117.730 -3 S H 9.140 -3 S CA 56.900 -3 S CB 65.900 -4 E N 121.430 -4 E H 9.130 -4 E CA 59.900 -5 G N 105.630 -5 G H 8.660 -5 G CA 46.600 -6 E N 122.830 -6 E H 7.800 -6 E CA 59.700 -7 W N 118.830 -7 W H 8.550 -7 W CA 60.500 -8 Q N 116.930 -8 Q H 8.530 -8 Q CA 59.200 -9 L N 120.430 -9 L H 7.630 -10 V N 120.130 -10 V H 8.040 -11 L N 117.930 -11 L H 8.820 -11 L CA 57.700 -11 L CB 40.300 -12 H N 120.830 -12 H H 8.610 -12 H CA 59.300 -12 H CB 28.500 -13 V N 118.630 -13 V H 7.930 -13 V CA 65.900 -13 V CB 31.200 -14 W N 122.230 -14 W H 9.030 -14 W CA 60.400 -14 W CB 31.400 -15 A N 118.530 -15 A H 7.630 -15 A CA 55.000 -15 A CB 17.600 -16 K N 115.030 -16 K H 7.170 -16 K CA 57.800 -16 K CB 30.500 -17 V N 121.230 -17 V H 6.720 -17 V CA 65.000 -17 V CB 29.300 -18 E N 114.430 -18 E H 7.430 -18 E CA 58.600 -18 E CB 29.300 -19 A N 119.530 -19 A H 6.840 -19 A CA 53.300 -20 D N 115.430 -20 D H 7.550 -20 D CA 52.700 -21 V N 130.130 -21 V H 8.720 -21 V CA 67.100 -21 V CB 31.800 -22 A N 122.230 -22 A H 8.500 -22 A CA 54.700 -23 G N 105.330 -23 G H 8.040 -23 G CA 47.000 -24 H N 115.830 -24 H H 7.540 -24 H CA 62.300 -25 G N 107.230 -25 G H 8.690 -25 G CA 47.300 -26 Q N 120.230 -26 Q H 7.940 -26 Q CA 59.100 -26 Q CB 29.800 -27 D N 117.030 -27 D H 7.450 -27 D CA 57.200 -27 D CB 40.900 -28 I N 119.830 -28 I H 8.140 -28 I CA 65.900 -28 I CB 38.000 -29 L N 118.130 -29 L H 7.200 -29 L CA 57.400 -29 L CB 39.500 -30 I N 115.730 -30 I H 7.850 -30 I CA 66.400 -30 I CB 37.100 -31 R N 117.930 -31 R H 7.710 -31 R CA 58.000 -31 R CB 29.100 -32 L N 122.530 -32 L H 7.920 -32 L CA 58.600 -32 L CB 41.800 -33 F N 116.330 -33 F H 7.920 -33 F CA 56.600 -33 F CB 39.300 -34 K N 116.630 -34 K H 8.560 -34 K CA 58.700 -34 K CB 32.300 -35 S N 112.830 -35 S H 8.140 -35 S CA 60.700 -36 H H 8.050 -36 H CA 52.900 -37 P CA 66.100 -37 P CB 31.800 -38 E N 121.830 -38 E CA 59.000 -39 T N 113.130 -39 T H 8.740 -39 T CA 66.000 -40 L N 123.330 -40 L H 7.340 -40 L CA 57.500 -40 L CB 42.000 -41 E N 112.930 -41 E H 7.240 -41 E CA 58.000 -41 E CB 29.700 -42 K N 113.130 -42 K H 7.690 -42 K CA 55.100 -42 K CB 33.000 -43 F N 118.830 -43 F H 8.330 -43 F CA 56.000 -43 F CB 39.700 -44 D N 126.330 -44 D H 8.820 -44 D CA 58.600 -44 D CB 40.900 -45 R N 113.930 -45 R H 8.950 -45 R CA 58.100 -45 R CB 30.700 -46 F N 112.530 -46 F H 7.070 -46 F CA 55.000 -46 F CB 40.200 -47 K H 7.570 -47 K CA 58.900 -47 K CB 31.400 -48 H CA 56.200 -48 H CB 31.600 -49 L N 123.730 -49 L H 7.570 -49 L CA 54.400 -49 L CB 41.400 -50 K N 119.230 -50 K H 8.240 -50 K CA 57.200 -51 T H 7.570 -51 T CA 58.600 -52 E CA 59.900 -52 E CB 29.300 -53 A N 120.130 -53 A H 8.330 -53 A CA 55.200 -53 A CB 17.700 -54 E N 117.730 -54 E H 7.670 -54 E CA 59.200 -54 E CB 30.000 -55 M N 118.230 -55 M H 8.040 -55 M CA 60.000 -55 M CB 32.700 -56 K N 118.430 -56 K H 8.500 -56 K CA 58.500 -56 K CB 32.200 -57 A N 117.530 -57 A H 7.080 -57 A CA 52.000 -57 A CB 18.900 -58 S N 110.930 -58 S H 6.810 -58 S CA 57.500 -58 S CB 62.400 -59 E N 134.230 -59 E H 9.140 -59 E CA 58.900 -59 E CB 29.200 -60 D N 119.130 -60 D H 8.340 -60 D CA 57.400 -60 D CB 41.100 -61 L N 123.830 -61 L H 8.080 -61 L CA 58.300 -61 L CB 40.500 -62 K N 119.830 -62 K H 7.120 -62 K CA 59.900 -62 K CB 32.200 -63 K N 117.530 -63 K H 8.130 -63 K CA 59.800 -63 K CB 32.100 -64 H N 119.930 -64 H H 7.960 -64 H CA 59.600 -65 G N 105.730 -65 G H 8.040 -65 G CA 47.000 -66 V N 120.530 -66 V H 7.350 -66 V CA 67.400 -67 T N 123.130 -67 T H 7.900 -67 T CA 67.200 -68 V N 121.030 -68 V H 7.650 -68 V CA 66.400 -68 V CB 31.200 -69 L N 116.330 -69 L H 7.900 -69 L CA 58.200 -70 T N 117.730 -70 T H 8.830 -70 T CA 67.400 -71 A N 124.730 -71 A H 7.780 -71 A CA 55.400 -71 A CB 19.100 -72 L N 118.030 -72 L H 8.690 -72 L CA 57.800 -73 G N 107.230 -73 G H 9.020 -73 G CA 47.800 -74 A N 121.330 -74 A H 7.560 -74 A CA 54.700 -74 A CB 17.800 -75 I N 116.430 -75 I H 7.270 -75 I CA 65.500 -75 I CB 38.900 -76 L N 121.830 -76 L H 8.610 -76 L CA 58.500 -76 L CB 41.000 -77 K N 113.330 -77 K H 7.860 -77 K CA 59.000 -77 K CB 32.700 -78 K N 114.830 -78 K H 7.290 -78 K CA 54.300 -78 K CB 30.200 -79 K N 120.130 -79 K H 7.950 -79 K CA 56.000 -80 G N 106.330 -80 G H 9.260 -80 G CA 44.300 -81 H N 122.230 -81 H H 7.380 -81 H CA 53.600 -81 H CB 26.300 -82 H N 114.130 -82 H H 6.860 -82 H CA 54.400 -82 H CB 33.100 -83 E N 123.930 -83 E H 8.790 -83 E CA 61.600 -83 E CB 29.200 -84 A H 8.510 -88 P CA 65.700 -88 P CB 30.400 -89 L N 119.530 -89 L H 6.340 -89 L CA 56.800 -89 L CB 42.300 -90 A N 121.030 -90 A H 8.360 -90 A CA 54.700 -90 A CB 18.600 -91 Q N 114.530 -91 Q H 7.880 -91 Q CA 59.500 -91 Q CB 27.800 -92 S N 115.130 -92 S H 7.960 -92 S CA 67.400 -92 S CB 68.800 -93 H N 121.330 -93 H H 7.680 -93 H CA 61.600 -93 H CB 25.000 -94 A N 119.430 -94 A H 7.790 -94 A CA 54.200 -94 A CB 18.500 -95 T N 103.130 -95 T H 6.890 -95 T CA 63.300 -95 T CB 70.400 -96 K N 120.830 -96 K H 6.960 -96 K CA 57.000 -96 K CB 32.400 -97 H N 113.830 -97 H H 7.150 -97 H CA 54.700 -97 H CB 28.800 -98 K N 112.930 -98 K H 6.210 -99 I H 7.920 -100 P CA 62.500 -100 P CB 32.000 -101 I N 123.830 -101 I H 9.060 -101 I CA 62.700 -101 I CB 36.000 -102 K N 119.530 -102 K H 8.690 -102 K CB 31.800 -103 Y N 115.530 -103 Y H 7.680 -103 Y CB 42.200 -104 L N 120.130 -104 L H 8.060 -104 L CA 57.600 -104 L CB 41.100 -105 E N 124.430 -105 E H 8.140 -105 E CA 60.600 -105 E CB 28.100 -106 F N 118.730 -106 F H 7.820 -106 F CA 57.100 -106 F CB 37.100 -107 I N 119.130 -107 I H 8.740 -107 I CA 65.800 -108 S N 120.830 -108 S H 7.870 -108 S CA 63.700 -109 E N 120.830 -109 E H 7.910 -109 E CA 59.500 -110 A N 122.330 -110 A H 7.770 -110 A CA 55.500 -110 A CB 17.900 -111 I N 117.730 -111 I H 8.410 -111 I CA 66.500 -112 I N 118.330 -112 I H 7.880 -112 I CA 64.400 -113 H N 117.730 -113 H H 8.480 -113 H CA 60.300 -113 H CB 29.900 -114 V N 120.230 -114 V H 8.410 -114 V CA 66.600 -114 V CB 31.300 -115 L N 120.430 -115 L H 8.410 -115 L CA 59.000 -116 H N 115.530 -116 H H 8.120 -116 H CA 59.400 -117 S N 112.630 -117 S H 8.030 -117 S CA 61.100 -117 S CB 63.500 -118 R N 115.530 -118 R H 8.120 -118 R CA 57.400 -118 R CB 31.300 -119 H H 7.360 -119 H CA 52.500 -119 H CB 28.400 -120 P CA 65.900 -121 G N 106.730 -121 G H 8.600 -121 G CA 45.800 -122 D N 117.530 -122 D H 7.590 -122 D CA 54.100 -123 F N 123.230 -123 F H 8.080 -123 F CA 56.600 -124 G N 109.730 -124 G H 8.010 -124 G CA 43.900 -125 A N 121.030 -125 A H 8.520 -125 A CA 55.900 -125 A CB 18.200 -126 D N 117.330 -126 D H 8.600 -126 D CA 56.500 -126 D CB 38.800 -127 A N 126.530 -127 A H 8.240 -127 A CA 55.000 -128 Q N 118.430 -128 Q H 8.550 -128 Q CA 59.200 -129 G N 107.030 -129 G H 8.080 -129 G CA 46.900 -130 A N 124.530 -130 A H 7.780 -130 A CA 55.300 -131 M N 116.530 -131 M H 8.550 -131 M CA 57.300 -131 M CB 30.900 -132 N N 117.530 -132 N H 8.760 -132 N CA 56.800 -132 N CB 38.500 -133 K N 120.030 -133 K H 7.940 -133 K CA 60.100 -133 K CB 32.700 -134 A N 122.830 -134 A H 8.410 -134 A CA 55.400 -134 A CB 17.900 -135 L N 116.130 -135 L H 8.490 -135 L CA 57.400 -135 L CB 40.500 -136 E N 123.230 -136 E H 8.480 -136 E CA 60.200 -137 L N 122.130 -137 L H 8.320 -137 L CA 58.700 -138 F N 118.430 -138 F H 7.870 -138 F CA 61.000 -138 F CB 38.500 -139 R N 116.930 -139 R H 8.470 -139 R CA 60.500 -139 R CB 30.300 -140 K N 121.630 -140 K H 8.780 -140 K CA 59.600 -140 K CB 31.900 -141 D N 122.130 -141 D H 8.460 -141 D CA 57.000 -141 D CB 39.500 -142 I N 122.730 -142 I H 8.300 -142 I CA 64.800 -142 I CB 35.500 -143 A N 123.230 -143 A H 8.170 -143 A CA 55.200 -144 A N 120.630 -144 A H 7.680 -144 A CA 55.000 -145 K N 119.030 -145 K H 7.510 -145 K CA 57.600 -145 K CB 31.200 -146 Y N 121.430 -146 Y H 9.030 -146 Y CA 60.300 -146 Y CB 36.500 -147 K N 117.730 -147 K H 7.650 -147 K CA 59.500 -147 K CB 31.800 -148 E N 120.930 -148 E H 7.640 -148 E CA 59.100 -148 E CB 29.700 -149 L N 117.130 -149 L H 7.700 -149 L CA 55.000 -150 G N 107.130 -150 G H 7.750 -150 G CA 45.100 -151 Y N 121.330 -151 Y H 7.970 -151 Y CA 56.700 -151 Y CB 39.100 -152 Q N 125.030 -152 Q H 8.180 -152 Q CA 55.900 -153 G H 6.540 - -S2 -1 0.693325175877 V -2 0.741169654185 L -3 0.830173542813 S -4 0.883030625461 E -5 0.896927444331 G -6 0.909953442175 E -7 0.911552802277 W -8 0.913946945876 Q -9 0.906878446455 L -10 0.905692405841 V -11 0.907175234045 L -12 0.910190517688 H -13 0.91098636976 V -14 0.909284977633 W -15 0.907982228317 A -16 0.907808744334 K -17 0.906399687988 V -18 0.884801749446 E -19 0.871237088213 A -20 0.862093088512 D -21 0.874790362213 V -22 0.887472371999 A -23 0.897582131257 G -24 0.90845286781 H -25 0.906698884487 G -26 0.913464974827 Q -27 0.918325317553 D -28 0.928194343319 I -29 0.928897173839 L -30 0.924815754109 I -31 0.905860311826 R -32 0.886821955189 L -33 0.863262259688 F -34 0.844843751115 K -35 0.828918139389 S -36 0.825759310299 H -37 0.848231517089 P -38 0.872590152772 E -39 0.892753767865 T -40 0.885449040214 L -41 0.874342296997 E -42 0.877896542519 K -43 0.890422718347 F -44 0.914426562752 D -45 0.912935815548 R -46 0.910842551595 F -47 0.888883433903 K -48 0.850635133549 H -49 0.830934362208 L -50 0.837864701493 K -51 0.877925025716 T -52 0.900170947203 E -53 0.905966558304 A -54 0.900181624982 E -55 0.893690136311 M -56 0.879409385216 K -57 0.877368596518 A -58 0.889003793293 S -59 0.909459355088 E -60 0.921573178634 D -61 0.918518421066 L -62 0.919152064161 K -63 0.913100411424 K -64 0.916109764233 H -65 0.918108548175 G -66 0.929015212198 V -67 0.932209965077 T -68 0.932005442171 V -69 0.926190682018 L -70 0.920638168294 T -71 0.902746694979 A -72 0.886883443214 L -73 0.881861837685 G -74 0.891848139857 A -75 0.905301250648 I -76 0.911384808902 L -77 0.907833147777 K -78 0.898955176754 K -79 0.884567621572 K -80 0.886038492936 G -81 0.899852472684 H -82 0.923393789308 H -83 0.939613944309 E -84 0.94594597703 A -113 0.937648874227 H -116 0.957398638123 H -121 0.630233934245 G -127 0.851219150349 A -150 0.568174604913 G - -pH -5.60 diff --git a/train_model/shifts/R004_bmr4101.tab b/train_model/shifts/R004_bmr4101.tab deleted file mode 100644 index 6af8874..0000000 --- a/train_model/shifts/R004_bmr4101.tab +++ /dev/null @@ -1,2303 +0,0 @@ -DATA SEQUENCE APTSNPAQELEARQLGRTTRDDLINGNSASCADVIFIYARGTETGNLGTLGPSIASNLESAFGKDGVWIQGVGGAYRATLGDNALRGTSSAAIREMLGLFQQANTKCPDATLIAGGYSQGAALAAASIEDLDSAIRDKIAGTVLFGYTKNLQNRGRIPNYPADRTKVFCNTGDLVCTGSLIVAAPHLAYGPDARGPAPEFLIEKVRAVRGSA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 A C 172.380 -1 A CA 51.040 -1 A HA 4.400 -1 A CB 17.940 -1 A HB 1.570 -2 P C 177.180 -2 P CA 63.140 -2 P HA 4.620 -2 P CB 31.940 -2 P HB2 2.390 -2 P HB3 1.990 -2 P CG 27.140 -2 P HG2 2.070 -2 P HG3 2.070 -2 P CD 50.440 -2 P HD2 3.770 -2 P HD3 3.670 -3 T N 114.740 -3 T H 8.330 -3 T C 174.680 -3 T CA 61.740 -3 T HA 4.390 -3 T CB 69.840 -3 T HB 4.280 -3 T CG2 21.540 -3 T HG2 1.270 -4 S N 118.040 -4 S H 8.320 -4 S C 173.980 -4 S CA 58.140 -4 S HA 4.510 -4 S CB 63.940 -4 S HB2 3.870 -4 S HB3 3.870 -5 N N 121.340 -5 N H 8.520 -5 N C 173.780 -5 N CA 51.340 -5 N HA 5.040 -5 N CB 38.840 -5 N HB2 2.910 -5 N HB3 2.750 -5 N CG 176.940 -5 N ND2 112.800 -5 N HD21 7.640 -5 N HD22 6.970 -6 P C 177.580 -6 P CA 64.040 -6 P HA 4.410 -6 P CB 31.940 -6 P HB2 2.350 -6 P HB3 1.990 -6 P CG 27.040 -6 P HG2 2.050 -6 P HG3 2.050 -6 P CD 50.740 -6 P HD2 2.830 -6 P HD3 2.830 -7 A N 122.440 -7 A H 8.230 -7 A C 178.880 -7 A CA 53.340 -7 A HA 4.290 -7 A CB 18.640 -7 A HB 1.450 -8 Q N 118.840 -8 Q H 8.080 -8 Q C 177.180 -8 Q CA 56.740 -8 Q HA 4.260 -8 Q CB 29.240 -8 Q HB2 2.110 -8 Q HB3 2.110 -8 Q CG 33.940 -8 Q HG2 2.410 -8 Q HG3 2.410 -8 Q CD 180.240 -8 Q NE2 112.000 -8 Q HE21 7.550 -8 Q HE22 6.850 -9 E N 121.240 -9 E H 8.260 -9 E C 177.480 -9 E CA 57.340 -9 E HA 4.260 -9 E CB 29.640 -9 E HB2 2.050 -9 E HB3 2.050 -9 E CG 35.940 -9 E HG2 2.350 -9 E HG3 2.300 -9 E CD 182.940 -10 L N 121.840 -10 L H 8.090 -10 L C 178.580 -10 L CA 56.340 -10 L HA 4.240 -10 L CB 42.040 -10 L HB2 1.690 -10 L HB3 1.690 -10 L CG 27.040 -10 L HG 1.670 -10 L CD1 24.740 -10 L HD1 0.950 -10 L CD2 23.440 -10 L HD2 0.880 -11 E N 120.440 -11 E H 8.190 -11 E C 177.480 -11 E CA 57.540 -11 E HA 4.190 -11 E CB 29.640 -11 E HB2 2.060 -11 E HB3 2.060 -11 E CG 35.940 -11 E HG2 2.350 -11 E HG3 2.300 -11 E CD 182.940 -12 A N 123.240 -12 A H 8.130 -12 A C 179.080 -12 A CA 53.440 -12 A HA 4.260 -12 A CB 18.640 -12 A HB 1.450 -13 R N 118.640 -13 R H 8.070 -13 R C 177.280 -13 R CA 56.940 -13 R HA 4.260 -13 R CB 30.440 -13 R HB2 1.890 -13 R HB3 1.890 -13 R CG 27.140 -13 R HG2 1.740 -13 R HG3 1.740 -13 R CD 43.440 -13 R HD2 3.230 -13 R HD3 3.230 -13 R NE 84.600 -13 R HE 7.270 -13 R CZ 159.640 -14 Q N 119.840 -14 Q H 8.180 -14 Q C 176.980 -14 Q CA 56.340 -14 Q HA 4.310 -14 Q CB 28.840 -14 Q HB2 2.140 -14 Q HB3 2.080 -14 Q CG 33.840 -14 Q HG2 2.410 -14 Q HG3 2.410 -14 Q CD 180.240 -14 Q NE2 112.000 -14 Q HE21 7.500 -14 Q HE22 6.870 -15 L N 122.440 -15 L H 8.190 -15 L C 178.380 -15 L CA 55.840 -15 L HA 4.290 -15 L CB 42.140 -15 L HB2 1.730 -15 L HB3 1.600 -15 L CG 27.040 -15 L HG 1.670 -15 L CD1 24.940 -15 L HD1 0.940 -15 L CD2 23.440 -15 L HD2 0.880 -16 G N 108.040 -16 G H 8.220 -16 G C 174.580 -16 G CA 45.340 -16 G HA2 3.980 -16 G HA3 3.980 -17 R N 119.740 -17 R H 8.050 -17 R C 177.080 -17 R CA 56.940 -17 R HA 4.420 -17 R CB 30.440 -17 R HB2 1.910 -17 R HB3 1.910 -17 R CG 27.140 -17 R HG2 1.740 -17 R HG3 1.740 -17 R CD 43.740 -17 R HD2 3.280 -17 R HD3 3.280 -17 R NE 84.400 -17 R HE 7.220 -17 R CZ 159.740 -18 T N 107.240 -18 T H 7.840 -18 T C 174.380 -18 T CA 62.040 -18 T HA 4.170 -18 T CB 69.540 -18 T HB 4.580 -18 T CG2 22.640 -18 T HG2 1.230 -19 T N 120.240 -19 T H 7.760 -19 T C 173.880 -19 T CA 62.540 -19 T HA 4.830 -19 T CB 70.440 -19 T HB 3.920 -19 T CG2 21.740 -19 T HG2 1.060 -20 R N 126.140 -20 R H 9.190 -20 R C 175.080 -20 R CA 53.140 -20 R HA 4.630 -20 R CB 32.140 -20 R CG 27.940 -20 R CD 40.740 -20 R HD2 3.280 -20 R HD3 3.280 -20 R NE 80.800 -20 R HE 7.950 -20 R CZ 160.640 -21 D N 129.340 -21 D H 9.190 -21 D C 176.280 -21 D CA 53.140 -21 D HA 5.770 -21 D CB 42.140 -21 D HB2 3.110 -21 D HB3 2.090 -21 D CG 179.940 -22 D N 116.540 -22 D H 7.730 -22 D C 178.080 -22 D CA 57.040 -22 D HA 3.790 -22 D CB 39.440 -22 D HB2 2.610 -22 D HB3 2.360 -22 D CG 180.240 -23 L N 113.040 -23 L H 7.600 -23 L C 178.280 -23 L CA 56.640 -23 L HA 4.140 -23 L CB 41.940 -23 L HB2 1.220 -23 L HB3 1.220 -23 L CG 27.140 -23 L HG 1.440 -23 L CD1 27.440 -23 L HD1 0.980 -23 L CD2 23.840 -23 L HD2 1.180 -24 I N 119.940 -24 I H 7.510 -24 I C 178.080 -24 I CA 64.740 -24 I HA 3.820 -24 I CB 38.140 -24 I HB 1.660 -24 I CG1 28.240 -24 I HG12 1.400 -24 I HG13 1.150 -24 I CG2 16.740 -24 I HG2 0.850 -24 I CD1 13.540 -24 I HD1 0.890 -25 N N 113.340 -25 N H 7.700 -25 N C 175.880 -25 N CA 52.940 -25 N HA 4.670 -25 N CB 38.540 -25 N HB2 2.840 -25 N HB3 2.500 -25 N CG 176.540 -25 N ND2 112.700 -25 N HD21 7.380 -25 N HD22 7.100 -26 G N 109.940 -26 G H 6.890 -26 G C 172.880 -26 G CA 45.140 -26 G HA2 3.670 -26 G HA3 2.730 -27 N N 120.840 -27 N H 8.520 -27 N C 176.080 -27 N CA 51.940 -27 N HA 5.070 -27 N CB 40.940 -27 N HB2 3.040 -27 N HB3 2.970 -27 N CG 177.140 -27 N ND2 113.600 -27 N HD21 7.800 -27 N HD22 7.010 -28 S N 119.440 -28 S H 9.070 -28 S C 175.680 -28 S CA 61.040 -28 S HA 4.790 -28 S CB 63.440 -28 S HB2 4.230 -28 S HB3 4.070 -29 A N 123.340 -29 A H 8.540 -29 A C 178.580 -29 A CA 53.340 -29 A HA 4.440 -29 A CB 18.540 -29 A HB 1.500 -30 S N 113.840 -30 S H 8.050 -30 S C 174.080 -30 S CA 56.040 -30 S HA 4.790 -30 S CB 63.340 -30 S HB2 4.060 -30 S HB3 4.060 -31 C N 118.640 -31 C H 7.800 -31 C C 175.480 -31 C CA 60.940 -31 C HA 3.660 -31 C CB 43.540 -31 C HB2 2.870 -31 C HB3 2.630 -32 A N 122.540 -32 A H 3.970 -32 A C 176.480 -32 A CA 50.140 -32 A HA 3.960 -32 A CB 19.240 -32 A HB 0.250 -33 D N 117.440 -33 D H 7.440 -33 D C 174.880 -33 D CA 56.040 -33 D HA 4.320 -33 D CB 41.440 -33 D HB2 2.640 -33 D HB3 2.490 -33 D CG 179.340 -34 V N 117.040 -34 V H 7.190 -34 V C 174.380 -34 V CA 60.040 -34 V HA 4.910 -34 V CB 35.140 -34 V HB 1.500 -34 V CG1 22.040 -34 V HG1 0.600 -34 V CG2 21.040 -34 V HG2 0.050 -35 I N 125.840 -35 I H 8.620 -35 I C 172.980 -35 I CA 60.640 -35 I HA 4.880 -35 I CB 40.840 -35 I HB 1.740 -35 I CG1 27.640 -35 I HG12 1.350 -35 I HG13 1.080 -35 I CG2 16.840 -35 I HG2 1.000 -35 I CD1 14.840 -35 I HD1 0.810 -36 F N 127.740 -36 F H 9.340 -36 F C 172.880 -36 F CA 54.040 -36 F HA 5.840 -36 F CB 41.940 -36 F HB2 3.070 -36 F HB3 2.640 -36 F CG 139.440 -36 F HD1 7.030 -36 F HD2 7.030 -36 F HE1 6.950 -36 F HE2 6.950 -37 I N 127.440 -37 I H 8.010 -37 I C 173.880 -37 I CA 59.540 -37 I HA 5.070 -37 I CB 39.140 -37 I HB 1.270 -37 I CG1 28.240 -37 I HG12 1.430 -37 I HG13 0.660 -37 I CG2 18.840 -37 I HG2 0.370 -37 I CD1 13.140 -37 I HD1 0.360 -38 Y N 125.540 -38 Y H 8.020 -38 Y C 172.680 -38 Y CA 56.040 -38 Y HA 4.990 -38 Y CB 42.340 -38 Y HB2 2.100 -38 Y HB3 1.930 -38 Y CG 128.940 -38 Y HD1 7.050 -38 Y CD2 131.240 -38 Y HD2 6.710 -38 Y CE1 117.440 -38 Y HE1 6.910 -38 Y CE2 116.240 -38 Y HE2 6.470 -39 A N 129.740 -39 A H 7.460 -39 A C 174.880 -39 A CA 49.640 -39 A HA 5.130 -39 A CB 22.840 -39 A HB 1.350 -40 R N 122.240 -40 R H 8.950 -40 R C 174.180 -40 R CA 54.540 -40 R HA 4.630 -40 R CD 43.840 -40 R NE 85.400 -40 R HE 6.740 -40 R CZ 159.140 -41 G N 106.340 -41 G H 9.670 -41 G C 174.380 -41 G CA 44.740 -41 G HA2 3.660 -41 G HA3 3.660 -43 T C 173.980 -43 T CA 64.240 -43 T HA 4.300 -43 T CB 69.540 -43 T HB 4.580 -43 T CG2 22.840 -43 T HG2 1.340 -44 E N 118.740 -44 E H 7.500 -44 E C 177.380 -44 E CA 58.140 -44 E HA 4.510 -45 T N 115.740 -45 T H 8.960 -45 T C 174.180 -45 T CA 62.340 -45 T HA 4.380 -45 T CB 70.340 -45 T HB 4.280 -45 T CG2 21.440 -45 T HG2 1.290 -46 G N 108.140 -46 G H 8.200 -46 G C 174.580 -46 G CA 45.740 -46 G HA2 3.950 -46 G HA3 3.570 -47 N N 114.240 -47 N H 8.240 -47 N C 178.380 -47 N CA 52.340 -47 N HA 5.140 -47 N CB 38.140 -47 N HB2 2.960 -47 N HB3 2.960 -47 N CG 176.540 -47 N ND2 111.300 -47 N HD21 7.030 -47 N HD22 6.550 -48 L N 117.240 -48 L H 9.080 -48 L C 179.180 -48 L CA 54.340 -48 L HA 5.140 -48 L CB 46.140 -48 L HB2 1.860 -48 L HB3 1.240 -48 L CG 25.740 -48 L HG 2.010 -48 L CD1 26.640 -48 L HD1 0.650 -48 L CD2 23.040 -48 L HD2 0.780 -49 G N 110.140 -49 G H 8.290 -49 G C 171.680 -49 G CA 47.840 -49 G HA2 4.420 -49 G HA3 4.110 -50 T C 177.980 -50 T CA 63.740 -50 T HA 4.220 -50 T CB 70.540 -50 T HB 4.050 -50 T CG2 22.140 -50 T HG2 1.420 -51 L N 120.540 -51 L H 8.260 -51 L C 178.680 -51 L CA 55.840 -51 L HA 4.200 -51 L CB 40.740 -51 L HB2 1.820 -51 L HB3 1.820 -51 L CG 25.740 -51 L HG 1.250 -51 L CD1 24.440 -51 L HD1 -0.480 -51 L CD2 20.540 -51 L HD2 0.220 -52 G N 103.140 -52 G H 6.670 -52 G C 172.280 -52 G CA 48.540 -52 G HA2 3.440 -52 G HA3 2.860 -53 P C 179.380 -53 P CA 65.740 -53 P HA 4.140 -53 P CB 31.040 -53 P HB2 2.230 -53 P HB3 1.830 -53 P CG 28.840 -53 P CD 52.240 -53 P HD2 3.330 -53 P HD3 3.170 -54 S N 113.540 -54 S H 7.050 -54 S C 176.080 -54 S CA 61.440 -54 S HA 4.260 -54 S CB 62.840 -54 S HB2 3.780 -54 S HB3 3.570 -55 I N 121.840 -55 I H 7.200 -55 I C 178.380 -55 I CA 65.340 -55 I HA 3.570 -55 I CB 38.840 -55 I HB 1.660 -55 I CG1 28.240 -55 I HG12 1.960 -55 I HG13 0.980 -55 I CG2 18.640 -55 I HG2 0.450 -55 I CD1 15.040 -55 I HD1 0.930 -56 A N 119.540 -56 A H 8.310 -56 A C 178.780 -56 A CA 55.940 -56 A HA 3.740 -56 A CB 19.240 -56 A HB 1.460 -57 S N 111.440 -57 S H 8.060 -57 S C 177.280 -57 S CA 61.640 -57 S HA 4.260 -57 S CB 62.440 -57 S HB2 3.950 -57 S HB3 3.950 -58 N N 120.340 -58 N H 7.160 -58 N C 178.380 -58 N CA 56.740 -58 N HA 4.470 -58 N CB 39.840 -58 N HB2 2.700 -58 N HB3 2.530 -58 N CG 174.740 -58 N ND2 112.700 -58 N HD21 7.400 -58 N HD22 6.870 -59 L N 119.340 -59 L H 8.270 -59 L C 178.880 -59 L CA 58.140 -59 L HA 3.920 -59 L CB 41.840 -59 L HB2 2.120 -59 L HB3 1.300 -59 L CG 25.840 -59 L HG 1.800 -59 L CD1 26.540 -59 L HD1 0.080 -59 L CD2 22.140 -59 L HD2 0.650 -60 E N 118.940 -60 E H 8.640 -60 E C 180.080 -60 E CA 59.040 -60 E HA 3.780 -60 E CB 29.640 -60 E HB2 2.250 -60 E HB3 1.860 -60 E CG 37.040 -60 E HG2 2.510 -60 E HG3 2.250 -60 E CD 181.740 -61 S N 114.540 -61 S H 7.710 -61 S C 175.680 -61 S CA 61.340 -61 S HA 4.230 -61 S CB 62.840 -61 S HB2 3.990 -61 S HB3 3.990 -62 A N 121.740 -62 A H 7.210 -62 A C 179.380 -62 A CA 54.240 -62 A HA 4.070 -62 A CB 19.140 -62 A HB 0.830 -63 F N 112.840 -63 F H 8.060 -63 F C 176.880 -63 F CA 57.540 -63 F HA 4.880 -63 F CB 39.940 -63 F HB2 3.380 -63 F HB3 2.610 -63 F CG 140.440 -63 F CD1 131.740 -63 F HD1 7.250 -63 F CD2 131.740 -63 F HD2 7.250 -63 F HE1 7.110 -63 F HE2 7.110 -63 F CZ 128.740 -63 F HZ 7.120 -64 G N 110.140 -64 G H 7.750 -64 G C 174.880 -64 G CA 44.540 -64 G HA2 4.510 -64 G HA3 3.940 -65 K N 121.140 -65 K H 8.580 -65 K C 177.780 -65 K CA 59.540 -65 K HA 4.070 -65 K CB 32.140 -65 K HB2 1.900 -65 K HB3 1.900 -65 K CG 24.740 -65 K HG2 1.550 -65 K HG3 1.550 -65 K CD 29.040 -65 K HD2 1.780 -65 K HD3 1.740 -65 K CE 42.240 -65 K HE2 3.080 -65 K HE3 3.080 -66 D N 113.540 -66 D H 8.560 -66 D C 176.980 -66 D CA 54.440 -66 D HA 4.850 -66 D CB 40.440 -66 D HB2 2.890 -66 D HB3 2.720 -66 D CG 180.240 -67 G N 106.840 -67 G H 7.750 -67 G C 172.880 -67 G CA 45.640 -67 G HA2 4.340 -67 G HA3 3.850 -68 V N 116.340 -68 V H 7.320 -68 V C 172.280 -68 V CA 57.340 -68 V HA 5.440 -68 V CB 35.140 -68 V HB 1.870 -68 V CG1 21.840 -68 V HG1 0.860 -68 V CG2 18.940 -68 V HG2 1.040 -69 W N 125.140 -69 W H 8.540 -69 W C 174.580 -69 W CA 52.140 -69 W HA 5.590 -69 W CB 32.840 -69 W HB2 3.330 -69 W HB3 2.800 -69 W CG 111.940 -69 W CD1 124.540 -69 W HD1 7.350 -69 W CD2 129.840 -69 W NE1 128.600 -69 W HE1 10.230 -69 W CE2 139.140 -69 W CE3 119.340 -69 W HE3 7.190 -69 W CZ2 116.240 -69 W HZ2 7.700 -69 W CZ3 124.340 -69 W HZ3 6.990 -69 W CH2 122.740 -69 W HH2 7.030 -70 I N 123.840 -70 I H 10.000 -70 I C 173.280 -70 I CA 58.740 -70 I HA 4.630 -70 I CB 36.340 -70 I HB 2.020 -70 I CG1 26.840 -70 I HG12 1.860 -70 I HG13 1.530 -70 I CG2 17.940 -70 I HG2 0.870 -70 I CD1 12.740 -70 I HD1 0.950 -71 Q N 127.440 -71 Q H 9.080 -71 Q C 174.780 -71 Q CA 52.540 -71 Q HA 4.760 -71 Q CB 32.640 -71 Q HB2 2.040 -71 Q HB3 1.780 -71 Q CG 35.040 -71 Q HG2 2.140 -71 Q HG3 2.140 -71 Q CD 178.240 -71 Q NE2 122.300 -71 Q HE21 9.140 -71 Q HE22 8.610 -72 G N 112.640 -72 G H 8.090 -72 G C 174.880 -72 G CA 44.440 -72 G HA2 5.440 -72 G HA3 3.450 -73 V N 119.840 -73 V H 8.420 -73 V C 175.880 -73 V CA 63.240 -73 V HA 4.100 -73 V CB 31.040 -73 V HB 2.230 -73 V CG1 21.840 -73 V HG1 1.000 -73 V CG2 20.140 -73 V HG2 0.900 -74 G N 123.240 -74 G H 9.220 -74 G C 174.380 -74 G CA 44.240 -74 G HA2 4.850 -74 G HA3 3.640 -75 G N 113.740 -75 G H 8.550 -75 G C 175.580 -75 G CA 47.440 -75 G HA2 3.760 -75 G HA3 3.580 -76 A N 129.140 -76 A H 9.020 -76 A C 178.380 -76 A CA 53.040 -76 A HA 4.170 -76 A CB 19.640 -76 A HB 1.460 -77 Y N 116.840 -77 Y H 8.270 -77 Y C 174.480 -77 Y CA 55.240 -77 Y HA 5.200 -77 Y CB 35.840 -77 Y HB2 3.360 -77 Y HB3 2.590 -77 Y CG 129.540 -77 Y HD1 7.170 -77 Y HD2 7.170 -77 Y CE1 117.440 -77 Y HE1 6.710 -77 Y CE2 117.440 -77 Y HE2 6.710 -78 R N 130.440 -78 R H 9.110 -78 R C 175.180 -78 R CA 55.340 -78 R HA 3.980 -78 R CB 30.240 -78 R HB2 1.930 -78 R HB3 1.930 -78 R CG 26.940 -78 R HG2 1.670 -78 R HG3 1.670 -78 R CD 42.940 -78 R HD2 3.190 -78 R HD3 3.190 -78 R NE 84.700 -78 R HE 7.160 -78 R CZ 159.640 -79 A N 120.640 -79 A H 6.700 -79 A C 176.180 -79 A CA 52.040 -79 A HA 3.440 -79 A CB 16.140 -79 A HB 0.860 -80 T N 114.540 -80 T H 8.630 -80 T C 177.380 -80 T CA 61.840 -80 T HA 4.320 -80 T CB 69.640 -80 T HB 4.270 -80 T CG2 22.640 -80 T HG2 1.230 -81 L N 128.040 -81 L H 9.200 -81 L C 180.780 -81 L CA 58.440 -81 L HA 4.040 -81 L CB 42.140 -81 L HB2 1.710 -81 L HB3 1.710 -81 L CG 27.140 -81 L HG 1.700 -81 L CD1 24.540 -81 L HD1 1.000 -81 L CD2 24.240 -81 L HD2 1.030 -82 G N 106.040 -82 G H 8.840 -82 G C 176.380 -82 G CA 46.740 -82 G HA2 3.920 -82 G HA3 3.920 -83 D N 119.840 -83 D H 7.360 -83 D C 177.180 -83 D CA 55.840 -83 D HA 4.510 -83 D CB 40.040 -83 D HB2 2.940 -83 D HB3 2.600 -83 D CG 178.240 -84 N N 115.340 -84 N H 7.520 -84 N C 176.080 -84 N CA 55.740 -84 N HA 4.380 -84 N CB 39.440 -84 N HB2 2.940 -84 N HB3 2.790 -84 N CG 175.940 -84 N ND2 114.300 -84 N HD21 8.180 -84 N HD22 7.100 -85 A N 117.840 -85 A H 7.270 -85 A C 177.980 -85 A CA 52.140 -85 A HA 4.290 -85 A CB 19.240 -85 A HB 1.460 -86 L N 120.340 -86 L H 7.030 -86 L C 177.180 -86 L CA 54.240 -86 L HA 4.450 -86 L CB 39.140 -86 L HB2 1.720 -86 L HB3 1.680 -86 L CG 27.940 -86 L HG 1.740 -86 L CD1 25.440 -86 L HD1 0.940 -86 L CD2 21.840 -86 L HD2 1.000 -88 R C 178.580 -88 R CD 43.740 -88 R HD2 3.200 -88 R HD3 3.200 -88 R NE 82.000 -88 R HE 7.200 -88 R CZ 160.240 -89 G N 113.240 -89 G H 8.930 -89 G C 171.980 -90 T N 109.240 -90 T H 7.270 -90 T C 172.580 -90 T CA 60.240 -90 T HA 4.200 -90 T CB 66.640 -90 T HB 4.470 -90 T CG2 17.040 -90 T HG2 0.860 -91 S N 115.740 -91 S H 8.350 -91 S C 175.480 -91 S CA 56.740 -91 S HA 4.730 -91 S CB 65.840 -91 S HB2 4.450 -91 S HB3 3.980 -92 S N 118.240 -92 S H 9.170 -92 S C 177.680 -92 S CA 61.640 -92 S HA 4.170 -92 S CB 62.240 -92 S HB2 4.010 -92 S HB3 4.010 -93 A N 124.140 -93 A H 8.520 -93 A C 180.280 -93 A CA 54.840 -93 A HA 4.070 -93 A CB 18.340 -93 A HB 1.500 -94 A N 122.640 -94 A H 7.900 -94 A C 178.780 -94 A CA 55.840 -94 A HA 3.820 -94 A CB 19.740 -94 A HB 1.730 -95 I N 119.840 -95 I H 7.470 -95 I C 178.180 -95 I CA 65.140 -95 I HA 3.520 -95 I CB 38.540 -95 I HB 1.800 -95 I CG1 29.840 -95 I HG12 1.820 -95 I HG13 0.640 -95 I CG2 16.740 -95 I HG2 0.820 -95 I CD1 14.540 -95 I HD1 0.650 -96 R N 117.340 -96 R H 7.850 -96 R C 179.680 -96 R CA 59.640 -96 R HA 3.980 -96 R CB 29.540 -96 R HB2 1.960 -96 R HB3 1.960 -96 R CG 27.640 -96 R HG2 1.850 -96 R HG3 1.640 -96 R CD 43.140 -96 R HD2 3.280 -96 R HD3 3.220 -96 R NE 83.900 -96 R HE 7.260 -96 R CZ 159.740 -97 E N 121.740 -97 E H 7.820 -97 E C 179.480 -97 E CA 59.040 -97 E HA 4.030 -97 E CB 29.940 -97 E HB2 2.370 -97 E HB3 2.370 -97 E CG 35.940 -97 E HG2 2.890 -97 E HG3 1.930 -97 E CD 183.640 -98 M N 120.040 -98 M H 8.200 -98 M C 178.380 -98 M CA 61.440 -98 M HA 3.850 -98 M CB 31.440 -98 M HB2 2.480 -98 M HB3 2.480 -98 M CG 33.640 -98 M HG2 2.760 -98 M HG3 1.870 -98 M CE 17.840 -98 M HE 1.810 -99 L N 119.840 -99 L H 9.000 -99 L C 179.880 -99 L CA 59.540 -99 L HA 4.170 -99 L CB 42.740 -99 L HB2 1.990 -99 L HB3 1.590 -99 L CG 27.140 -99 L HG 1.790 -99 L CD1 26.840 -99 L HD1 0.950 -99 L CD2 24.840 -99 L HD2 1.000 -100 G N 105.440 -100 G H 8.210 -100 G C 177.180 -100 G CA 46.840 -100 G HA2 3.980 -100 G HA3 3.980 -101 L N 123.440 -101 L H 7.740 -101 L C 179.180 -101 L CA 57.940 -101 L HA 4.200 -101 L CB 42.040 -101 L HB2 1.950 -101 L HB3 1.000 -101 L CG 26.440 -101 L HG 2.050 -101 L CD1 28.140 -101 L HD1 1.000 -101 L CD2 22.140 -101 L HD2 0.840 -102 F N 118.240 -102 F H 8.000 -102 F C 178.680 -102 F CA 62.540 -102 F HA 4.170 -102 F CB 39.840 -102 F HB2 3.290 -102 F HB3 2.970 -102 F CG 139.140 -102 F HD1 7.170 -102 F HD2 7.170 -102 F HE1 7.070 -102 F HE2 7.070 -103 Q N 116.840 -103 Q H 8.320 -103 Q C 179.080 -103 Q CA 59.240 -103 Q HA 4.050 -103 Q CB 27.640 -103 Q HB2 2.370 -103 Q HB3 2.200 -103 Q CG 33.840 -103 Q HG2 2.560 -103 Q HG3 2.410 -103 Q CD 179.440 -103 Q NE2 110.100 -103 Q HE21 7.300 -103 Q HE22 6.850 -104 Q N 121.240 -104 Q H 8.680 -104 Q C 178.280 -104 Q CA 59.240 -104 Q HA 4.160 -104 Q CB 28.740 -104 Q HB2 2.300 -104 Q HB3 2.220 -104 Q CG 35.040 -104 Q HG2 2.650 -104 Q HG3 2.120 -104 Q CD 178.040 -104 Q NE2 107.300 -104 Q HE21 7.040 -104 Q HE22 6.310 -105 A N 121.740 -105 A H 8.510 -105 A C 177.680 -105 A CA 55.940 -105 A HA 3.950 -105 A CB 18.640 -105 A HB 1.620 -106 N N 112.840 -106 N H 7.710 -106 N C 175.980 -106 N CA 56.540 -106 N HA 4.320 -106 N CB 41.140 -106 N HB2 2.940 -106 N HB3 2.590 -106 N CG 175.440 -106 N ND2 116.100 -106 N HD21 8.250 -106 N HD22 7.040 -107 T N 111.640 -107 T H 8.060 -107 T C 176.180 -107 T CA 65.140 -107 T HA 4.050 -107 T CB 69.440 -107 T HB 4.220 -107 T CG2 21.640 -107 T HG2 1.290 -108 K N 121.040 -108 K H 8.800 -108 K C 177.580 -108 K CA 60.440 -108 K HA 4.080 -108 K CB 34.440 -108 K HB2 2.030 -108 K HB3 1.860 -108 K CG 26.440 -108 K HG2 1.700 -108 K HG3 1.700 -108 K CD 30.440 -108 K HD2 1.690 -108 K HD3 1.610 -108 K CE 42.540 -108 K HE2 3.060 -108 K HE3 3.060 -109 C N 111.840 -109 C H 7.790 -109 C C 173.480 -109 C CA 51.540 -109 C HA 5.360 -109 C CB 40.140 -109 C HB2 3.040 -109 C HB3 2.630 -110 P C 177.480 -110 P CA 64.840 -110 P HA 4.420 -110 P CB 32.240 -110 P HB2 2.500 -110 P HB3 1.940 -110 P CG 27.140 -110 P HG2 2.080 -110 P HG3 1.950 -110 P CD 50.040 -110 P HD2 3.670 -110 P HD3 3.420 -111 D N 115.340 -111 D H 8.700 -111 D C 176.480 -111 D CA 53.640 -111 D HA 4.850 -111 D CB 41.140 -111 D HB2 2.870 -111 D HB3 2.530 -111 D CG 180.240 -112 A N 123.940 -112 A H 7.630 -112 A C 178.680 -112 A CA 52.540 -112 A HA 4.250 -112 A CB 19.040 -112 A HB 1.170 -113 T N 120.740 -113 T H 8.740 -113 T C 173.280 -113 T CA 63.740 -113 T HA 4.330 -113 T CB 70.040 -113 T HB 3.840 -113 T CG2 24.940 -113 T HG2 1.480 -114 L N 125.340 -114 L H 7.850 -114 L C 175.580 -114 L CA 53.240 -114 L HA 5.600 -114 L CB 44.240 -114 L HB2 1.810 -114 L HB3 1.350 -114 L CG 27.940 -114 L HG 1.760 -114 L CD1 25.640 -114 L HD1 0.980 -114 L CD2 24.540 -114 L HD2 0.940 -115 I N 115.340 -115 I H 9.140 -115 I C 175.180 -115 I CA 60.640 -115 I HA 5.130 -115 I CB 43.340 -115 I HB 2.180 -115 I CG1 26.940 -115 I HG12 1.830 -115 I HG13 1.010 -115 I CG2 22.640 -115 I HG2 1.290 -115 I CD1 15.740 -115 I HD1 0.740 -116 A N 120.740 -116 A H 8.440 -116 A C 177.280 -116 A CA 50.640 -116 A HA 5.980 -116 A CB 23.140 -116 A HB 1.560 -117 G N 103.340 -117 G H 8.090 -117 G C 171.480 -117 G CA 46.340 -117 G HA2 5.480 -117 G HA3 4.210 -118 G N 102.740 -118 G H 8.060 -118 G C 171.680 -118 G CA 45.940 -118 G HA2 4.470 -118 G HA3 3.510 -119 Y N 122.340 -119 Y H 7.570 -119 Y C 175.280 -119 Y CA 52.740 -119 Y HA 6.070 -119 Y CB 43.040 -119 Y HB2 3.430 -119 Y HB3 2.830 -119 Y CG 129.440 -119 Y HD1 7.120 -119 Y HD2 7.120 -119 Y CE1 117.440 -119 Y HE1 6.710 -119 Y CE2 117.440 -119 Y HE2 6.710 -120 S N 126.740 -120 S H 9.170 -120 S CA 59.640 -121 Q C 176.980 -121 Q CA 59.540 -121 Q HA 4.570 -121 Q CB 27.940 -121 Q HB2 2.580 -121 Q HB3 2.580 -121 Q CG 32.040 -121 Q HG2 2.440 -121 Q HG3 2.440 -121 Q CD 172.840 -121 Q NE2 109.400 -121 Q HE21 7.460 -121 Q HE22 7.060 -122 G N 107.240 -122 G H 8.590 -122 G C 176.880 -122 G CA 47.240 -122 G HA2 3.840 -122 G HA3 3.640 -123 A N 123.640 -123 A H 7.600 -123 A C 178.780 -123 A CA 53.840 -123 A HA 4.090 -123 A CB 19.640 -123 A HB 1.760 -124 A N 120.840 -124 A H 7.410 -124 A C 180.680 -124 A CA 56.040 -124 A HA 4.170 -124 A CB 16.440 -124 A HB 1.730 -125 L N 120.440 -125 L H 8.800 -125 L C 178.480 -125 L CA 58.240 -125 L HA 3.940 -125 L CB 40.640 -125 L HB2 1.780 -125 L HB3 1.270 -125 L CG 26.240 -125 L HG 1.620 -125 L CD1 24.740 -125 L HD1 -0.010 -125 L CD2 23.840 -125 L HD2 0.650 -126 A N 123.040 -126 A H 8.330 -126 A C 178.380 -126 A CA 55.240 -126 A HA 4.200 -126 A CB 16.340 -126 A HB 1.100 -127 A N 116.440 -127 A H 7.950 -127 A C 179.180 -127 A CA 54.840 -127 A HA 3.950 -127 A CB 19.540 -127 A HB 1.520 -128 A N 119.840 -128 A H 8.200 -128 A C 178.780 -128 A CA 54.640 -128 A HA 4.220 -128 A CB 18.040 -128 A HB 1.400 -129 S N 111.740 -129 S H 8.400 -129 S C 175.380 -129 S CA 62.540 -129 S HA 3.950 -129 S CB 63.240 -129 S HB2 3.720 -129 S HB3 3.720 -130 I N 120.140 -130 I H 8.050 -130 I C 178.380 -130 I CA 66.140 -130 I HA 3.200 -130 I CB 37.040 -130 I HB 1.540 -130 I CG1 30.940 -130 I HG12 1.780 -130 I HG13 0.090 -130 I CG2 17.440 -130 I HG2 0.230 -130 I CD1 14.240 -130 I HD1 0.310 -131 E N 121.940 -131 E H 8.030 -131 E C 178.080 -131 E CA 59.740 -131 E HA 3.910 -131 E CB 28.440 -131 E HB2 2.270 -131 E HB3 2.040 -131 E CG 35.540 -131 E HG2 2.470 -131 E HG3 2.300 -131 E CD 182.240 -132 D N 117.640 -132 D H 7.340 -132 D C 176.680 -132 D CA 55.040 -132 D HA 4.420 -132 D CB 41.040 -132 D HB2 2.680 -132 D HB3 2.680 -132 D CG 179.140 -133 L N 124.540 -133 L H 7.350 -133 L C 175.780 -133 L CA 55.040 -133 L HA 3.890 -133 L CB 43.940 -133 L HB2 1.760 -133 L HB3 1.550 -133 L CG 25.640 -133 L HG 1.960 -133 L CD1 25.640 -133 L HD1 0.430 -133 L CD2 25.040 -133 L HD2 0.540 -134 D N 120.240 -134 D H 7.900 -134 D C 178.380 -134 D CA 54.840 -134 D HA 4.510 -134 D CB 42.840 -134 D HB2 2.760 -134 D HB3 2.570 -134 D CG 179.540 -135 S N 122.340 -135 S H 8.920 -135 S C 175.380 -135 S CA 62.140 -135 S HA 3.950 -135 S CB 62.840 -136 A N 122.540 -136 A H 8.410 -136 A C 180.280 -136 A CA 54.840 -136 A HA 4.200 -136 A CB 18.140 -136 A HB 1.470 -137 I N 115.140 -137 I H 7.330 -137 I C 178.080 -137 I CA 64.340 -137 I HA 3.730 -137 I CB 37.440 -137 I HB 1.650 -137 I CG1 28.240 -137 I HG12 1.820 -137 I HG13 0.750 -137 I CG2 18.640 -137 I HG2 0.800 -137 I CD1 13.840 -137 I HD1 0.950 -138 R N 121.040 -138 R H 8.240 -138 R C 179.080 -138 R CA 59.640 -138 R HA 3.590 -138 R CB 30.240 -138 R HB2 1.930 -138 R HB3 1.580 -138 R CG 28.140 -138 R HG2 1.610 -138 R HG3 1.610 -138 R CD 44.040 -138 R HD2 3.420 -138 R HD3 3.420 -138 R NE 83.200 -138 R HE 7.080 -138 R CZ 159.640 -139 D N 114.940 -139 D H 8.120 -139 D C 178.180 -139 D CA 56.540 -139 D HA 4.480 -139 D CB 40.940 -139 D HB2 2.710 -139 D HB3 2.710 -139 D CG 179.140 -140 K N 116.840 -140 K H 7.700 -140 K C 176.980 -140 K CA 56.940 -140 K HA 4.320 -140 K CB 32.840 -140 K HB2 2.190 -140 K HB3 2.190 -140 K CG 25.340 -140 K HG2 1.830 -140 K HG3 1.570 -140 K CD 29.940 -140 K HD2 1.840 -140 K HD3 1.840 -140 K CE 42.240 -140 K HE2 3.130 -140 K HE3 3.130 -141 I N 119.440 -141 I H 7.820 -141 I C 178.280 -141 I CA 60.040 -141 I HA 4.570 -141 I CB 35.940 -141 I HB 2.220 -141 I CG1 26.540 -141 I HG12 1.910 -141 I HG13 0.540 -141 I CG2 18.940 -141 I HG2 0.700 -141 I CD1 15.940 -141 I HD1 0.120 -142 A N 137.340 -142 A H 9.440 -142 A C 176.180 -142 A CA 54.840 -142 A HA 4.100 -142 A CB 19.240 -142 A HB 1.340 -143 G N 98.840 -143 G H 7.010 -143 G C 172.080 -143 G CA 45.640 -143 G HA2 5.450 -143 G HA3 3.480 -144 T N 117.040 -144 T H 9.230 -144 T C 173.580 -144 T CA 62.140 -144 T HA 5.700 -144 T CB 72.940 -144 T HB 3.650 -144 T CG2 20.740 -144 T HG2 0.730 -145 V N 116.140 -145 V H 8.430 -145 V C 173.780 -145 V CA 57.440 -145 V HA 5.450 -145 V CB 34.140 -145 V HB 1.810 -145 V CG1 22.940 -145 V HG1 1.230 -145 V CG2 19.840 -145 V HG2 1.330 -146 L N 120.640 -146 L H 8.380 -146 L C 175.180 -146 L CA 51.740 -146 L HA 5.380 -146 L CB 45.140 -146 L HB2 1.460 -146 L HB3 0.790 -146 L CG 25.940 -146 L HG 1.150 -146 L CD1 23.440 -146 L HD1 -0.330 -146 L CD2 22.940 -146 L HD2 0.640 -147 F N 119.140 -147 F H 8.990 -147 F C 177.680 -147 F CA 54.540 -147 F HA 5.440 -147 F CB 41.040 -147 F HB2 2.820 -147 F HB3 2.170 -147 F CG 138.540 -147 F HD1 7.180 -147 F HD2 7.180 -147 F CE1 130.240 -147 F HE1 6.780 -147 F CE2 130.240 -147 F HE2 6.780 -147 F CZ 127.340 -147 F HZ 6.700 -148 G N 114.840 -148 G H 9.290 -148 G C 173.880 -148 G CA 49.440 -148 G HA2 4.310 -148 G HA3 3.790 -149 Y N 114.040 -149 Y H 5.760 -149 Y C 175.080 -149 Y CA 54.740 -149 Y HA 4.330 -149 Y CB 38.540 -149 Y HB2 3.130 -149 Y HB3 2.690 -149 Y CG 128.340 -149 Y HD1 6.930 -149 Y HD2 6.930 -149 Y CE1 118.740 -149 Y HE1 6.460 -149 Y CE2 118.740 -149 Y HE2 6.460 -150 T N 119.940 -150 T H 6.930 -150 T C 174.480 -150 T CA 63.140 -150 T HA 4.170 -150 T CB 68.240 -150 T HB 4.390 -150 T CG2 21.940 -150 T HG2 1.310 -151 K N 114.440 -151 K H 5.360 -151 K C 175.080 -151 K CA 51.840 -151 K HA 4.920 -151 K CB 31.940 -151 K HB2 1.880 -151 K HB3 1.060 -151 K CG 22.740 -151 K CD 28.840 -151 K CE 41.540 -152 N N 119.040 -152 N H 6.920 -152 N C 177.180 -152 N CA 58.740 -152 N HA 3.760 -152 N CB 40.840 -152 N HB2 3.050 -152 N HB3 3.010 -152 N CG 174.540 -152 N ND2 113.700 -152 N HD21 7.690 -152 N HD22 6.820 -153 L N 120.140 -153 L H 8.710 -153 L C 180.880 -153 L CA 58.340 -153 L HA 4.160 -153 L CB 42.140 -153 L HB2 1.730 -153 L HB3 1.730 -153 L CG 26.640 -153 L HG 1.450 -153 L CD1 25.940 -153 L HD1 0.760 -153 L CD2 23.640 -153 L HD2 0.900 -154 Q N 121.340 -154 Q H 9.690 -154 Q C 177.380 -154 Q CA 60.240 -154 Q HA 3.800 -154 Q CB 27.640 -154 Q HB2 1.980 -154 Q HB3 1.680 -154 Q CG 34.240 -154 Q HG2 2.870 -154 Q HG3 2.450 -154 Q CD 180.240 -154 Q NE2 111.800 -154 Q HE21 7.890 -154 Q HE22 6.930 -155 N N 112.640 -155 N H 8.150 -155 N C 175.680 -155 N CA 51.740 -155 N HA 4.990 -155 N CB 37.940 -155 N HB2 3.400 -155 N HB3 2.770 -155 N CG 176.540 -155 N ND2 109.700 -155 N HD21 7.750 -155 N HD22 6.910 -156 R N 120.940 -156 R H 7.970 -156 R C 177.280 -156 R CA 56.840 -156 R HA 4.040 -156 R CB 27.140 -156 R HB2 1.990 -156 R HB3 1.990 -156 R CG 27.140 -156 R HG2 1.640 -156 R HG3 1.640 -156 R CD 43.440 -156 R HD2 3.280 -156 R HD3 3.280 -156 R NE 85.100 -156 R HE 7.140 -156 R CZ 159.640 -157 G N 103.240 -157 G H 9.270 -157 G C 173.780 -157 G CA 45.740 -157 G HA2 4.070 -157 G HA3 4.070 -158 R N 116.240 -158 R H 7.380 -158 R C 176.480 -158 R CA 53.340 -158 R HA 4.760 -158 R CB 33.140 -158 R HB2 1.950 -158 R HB3 1.880 -158 R CG 26.440 -158 R HG2 1.700 -158 R HG3 1.700 -158 R CD 42.940 -158 R HD2 3.290 -158 R HD3 3.250 -158 R NE 84.000 -158 R HE 7.100 -158 R CZ 159.540 -159 I N 124.240 -159 I H 9.820 -159 I C 173.580 -159 I CA 59.040 -159 I HA 4.290 -159 I CB 40.040 -159 I HB 1.860 -159 I CG1 27.640 -159 I HG12 1.420 -159 I HG13 0.620 -159 I CG2 16.440 -159 I HG2 0.870 -159 I CD1 14.240 -159 I HD1 0.620 -160 P C 175.180 -160 P CA 63.940 -160 P HA 4.130 -160 P CB 32.040 -160 P HB2 2.200 -160 P HB3 2.200 -160 P CG 27.640 -160 P HG2 1.970 -160 P HG3 1.820 -160 P CD 51.540 -160 P HD2 3.680 -160 P HD3 3.570 -161 N N 110.640 -161 N H 8.220 -161 N C 173.480 -161 N CA 54.740 -161 N HA 4.230 -161 N CB 37.440 -161 N HB2 3.300 -161 N HB3 3.060 -161 N CG 178.040 -161 N ND2 113.900 -161 N HD21 7.370 -161 N HD22 7.160 -162 Y N 121.340 -162 Y H 8.030 -162 Y C 174.280 -162 Y CA 54.040 -162 Y HA 5.230 -162 Y CB 42.440 -162 Y HB2 2.870 -162 Y HB3 2.480 -162 Y CG 128.440 -162 Y HD1 6.930 -162 Y HD2 6.930 -162 Y CE1 118.740 -162 Y HE1 6.460 -162 Y CE2 118.740 -162 Y HE2 6.460 -163 P C 178.780 -163 P CA 63.540 -163 P HA 4.250 -163 P CB 32.740 -163 P HB2 2.350 -163 P HB3 1.590 -163 P CG 27.140 -163 P HG2 1.810 -163 P HG3 1.530 -163 P CD 51.740 -163 P HD2 3.690 -163 P HD3 2.300 -164 A N 129.540 -164 A H 8.990 -164 A C 180.780 -164 A CA 55.340 -164 A HA 4.140 -164 A CB 18.140 -164 A HB 1.510 -165 D N 113.340 -165 D H 8.510 -165 D C 176.880 -165 D CA 55.640 -165 D HA 4.540 -165 D CB 39.740 -165 D HB2 2.850 -165 D HB3 2.680 -165 D CG 179.540 -166 R N 115.440 -166 R H 6.930 -166 R C 174.780 -166 R CA 56.340 -166 R HA 4.560 -166 R CB 30.640 -166 R CG 27.640 -166 R CD 43.640 -166 R HD2 3.390 -166 R HD3 2.380 -166 R NE 85.200 -166 R HE 7.580 -166 R CZ 159.240 -167 T N 116.640 -167 T H 8.030 -167 T C 172.480 -167 T CA 62.340 -167 T HA 4.860 -167 T CB 70.340 -167 T HB 4.320 -167 T CG2 20.040 -167 T HG2 0.980 -168 K N 127.640 -168 K H 8.290 -168 K C 173.380 -168 K CA 54.740 -168 K HA 4.200 -168 K CB 32.440 -168 K HB2 0.880 -168 K HB3 -0.370 -168 K CG 25.040 -168 K HG2 0.220 -168 K HG3 0.220 -168 K CD 28.140 -168 K HD2 1.070 -168 K HD3 1.070 -168 K CE 41.940 -168 K HE2 2.620 -168 K HE3 2.300 -169 V N 126.840 -169 V H 8.480 -169 V C 175.480 -169 V CA 61.040 -169 V HA 4.270 -169 V CB 32.840 -169 V HB 1.970 -169 V CG1 22.140 -169 V HG1 0.900 -169 V CG2 21.840 -169 V HG2 0.730 -170 F N 128.940 -170 F H 9.330 -170 F C 173.280 -170 F CA 57.340 -170 F HA 4.700 -170 F CB 38.940 -170 F HB2 3.560 -170 F HB3 2.910 -170 F CG 139.940 -170 F CD1 133.340 -170 F HD1 6.880 -170 F CD2 133.340 -170 F HD2 6.880 -170 F HE1 6.950 -170 F HE2 6.950 -170 F CZ 127.040 -170 F HZ 6.660 -171 C N 127.440 -171 C H 9.060 -171 C C 175.180 -171 C CA 58.240 -171 C HA 5.840 -171 C CB 46.840 -171 C HB2 3.450 -171 C HB3 3.120 -172 N N 123.540 -172 N H 9.430 -172 N C 177.480 -172 N CA 52.740 -172 N HA 4.990 -172 N CB 39.140 -172 N HB2 2.920 -172 N HB3 2.390 -172 N CG 174.240 -172 N ND2 111.500 -172 N HD21 7.260 -172 N HD22 5.560 -173 T N 121.640 -173 T H 9.140 -173 T C 175.880 -173 T CA 64.940 -173 T HA 4.090 -173 T CB 68.640 -173 T HB 4.080 -173 T CG2 21.940 -173 T HG2 1.310 -174 G N 114.640 -174 G H 9.090 -174 G C 174.280 -174 G CA 45.340 -174 G HA2 4.220 -174 G HA3 3.730 -175 D N 115.940 -175 D H 8.040 -175 D C 176.780 -175 D CA 52.940 -175 D HA 4.790 -175 D CB 39.340 -175 D HB2 3.800 -175 D HB3 2.310 -175 D CG 180.640 -176 L N 126.840 -176 L H 7.570 -176 L C 179.680 -176 L CA 56.740 -176 L HA 4.190 -176 L CB 40.240 -176 L HB2 1.990 -176 L HB3 1.580 -176 L CG 27.140 -176 L HG 1.720 -176 L CD1 25.440 -176 L HD1 0.940 -176 L CD2 22.140 -176 L HD2 0.840 -177 V N 112.540 -177 V H 7.530 -177 V C 178.180 -177 V CA 61.740 -177 V HA 5.070 -177 V CB 29.940 -177 V HB 2.240 -177 V CG1 19.740 -177 V HG1 0.880 -177 V CG2 19.440 -177 V HG2 0.550 -178 C N 115.340 -178 C H 7.690 -178 C C 174.980 -178 C CA 58.840 -178 C HA 4.850 -178 C CB 47.440 -178 C HB2 4.240 -178 C HB3 3.280 -179 T N 109.240 -179 T H 7.640 -179 T C 175.280 -179 T CA 60.340 -179 T HA 4.480 -179 T CB 67.840 -179 T HB 4.660 -179 T CG2 21.540 -179 T HG2 1.120 -180 G N 107.940 -180 G H 8.050 -180 G C 173.880 -180 G CA 46.240 -180 G HA2 4.230 -180 G HA3 3.640 -181 S N 113.740 -181 S H 7.430 -181 S C 174.080 -181 S CA 56.140 -181 S HA 4.790 -181 S CB 64.740 -181 S HB2 3.830 -181 S HB3 3.580 -182 L N 121.640 -182 L H 8.410 -182 L C 176.880 -182 L CA 54.040 -182 L HA 4.600 -182 L CB 42.240 -182 L HB2 1.710 -182 L HB3 1.510 -182 L CG 26.640 -182 L HG 1.590 -182 L CD1 25.240 -182 L HD1 0.850 -182 L CD2 22.640 -182 L HD2 0.870 -183 I N 122.240 -183 I H 7.710 -183 I C 175.180 -183 I CA 61.440 -183 I HA 3.780 -183 I CB 38.140 -183 I HB 1.720 -183 I CG1 27.640 -183 I HG12 1.530 -183 I HG13 1.170 -183 I CG2 17.340 -183 I HG2 0.810 -183 I CD1 12.040 -183 I HD1 0.850 -184 V N 127.640 -184 V H 8.360 -184 V C 174.380 -184 V CA 63.540 -184 V HA 3.730 -184 V CB 31.740 -184 V HB 2.030 -184 V CG1 21.540 -184 V HG1 1.020 -184 V CG2 21.140 -184 V HG2 0.860 -185 A N 134.140 -185 A H 8.990 -185 A C 177.380 -185 A CA 49.740 -185 A HA 4.880 -185 A CB 22.440 -185 A HB 1.670 -186 A N 122.240 -186 A H 8.790 -186 A C 177.480 -186 A CA 57.140 -186 A HA 4.260 -186 A CB 16.240 -186 A HB 1.570 -187 P C 178.380 -187 P CA 65.440 -187 P HA 4.460 -187 P CB 32.340 -188 H N 114.040 -188 H H 8.740 -188 H C 175.480 -188 H CA 57.540 -188 H HA 5.170 -188 H CB 30.240 -188 H HB2 3.720 -188 H HB3 3.520 -188 H HD2 7.230 -188 H CE1 136.240 -188 H HE1 8.630 -189 L N 118.140 -189 L H 8.110 -189 L C 177.180 -189 L CA 53.940 -189 L HA 4.620 -189 L CB 40.340 -189 L HB2 2.070 -189 L HB3 1.830 -189 L CG 27.940 -189 L HG 1.760 -189 L CD1 24.940 -189 L HD1 1.020 -189 L CD2 22.940 -189 L HD2 1.000 -190 A N 122.440 -190 A H 6.490 -190 A C 177.480 -190 A CA 51.040 -190 A HA 4.850 -190 A CB 19.240 -190 A HB 1.200 -191 Y N 117.640 -191 Y H 8.320 -191 Y C 175.680 -191 Y CA 60.240 -191 Y HA 4.790 -191 Y CB 38.440 -191 Y HB2 3.200 -191 Y HB3 2.460 -191 Y CG 128.340 -191 Y HD1 6.930 -191 Y HD2 6.930 -191 Y CE1 118.740 -191 Y HE1 6.460 -191 Y CE2 118.740 -191 Y HE2 6.460 -192 G N 110.140 -192 G H 8.750 -192 G C 174.580 -192 G CA 48.540 -192 G HA2 3.920 -192 G HA3 3.500 -193 P C 180.380 -193 P CA 65.540 -193 P HA 4.090 -193 P CB 31.640 -193 P HB2 2.370 -193 P HB3 1.930 -193 P CG 28.140 -193 P HG2 1.880 -193 P HG3 1.880 -193 P CD 50.640 -193 P HD2 3.560 -193 P HD3 3.510 -194 D N 116.940 -194 D H 7.390 -194 D C 178.380 -194 D CA 56.940 -194 D HA 4.430 -194 D CB 40.840 -194 D HB2 2.820 -194 D HB3 2.820 -194 D CG 180.140 -195 A N 122.740 -195 A H 7.950 -195 A C 175.080 -195 A CA 54.840 -195 A HA 3.870 -195 A CB 19.340 -195 A HB 1.200 -196 R N 108.640 -196 R H 7.100 -196 R C 176.980 -196 R CA 56.340 -196 R HA 4.170 -196 R CB 31.640 -196 R HB2 1.820 -196 R HB3 1.820 -196 R CG 28.240 -196 R HG2 1.700 -196 R HG3 1.600 -196 R CD 43.640 -196 R HD2 3.200 -196 R HD3 3.120 -196 R NE 84.600 -196 R HE 7.260 -196 R CZ 159.540 -197 G N 103.940 -197 G H 7.060 -197 G C 171.580 -197 G CA 45.640 -197 G HA2 4.430 -197 G HA3 3.920 -198 P C 179.180 -198 P CA 65.140 -198 P HA 4.540 -198 P CB 32.940 -198 P HB2 2.700 -198 P HB3 2.200 -198 P CG 28.140 -198 P HG2 2.410 -198 P HG3 2.320 -198 P CD 51.340 -198 P HD2 3.840 -198 P HD3 3.840 -199 A N 118.340 -199 A H 8.740 -199 A C 175.280 -199 A CA 56.440 -199 A HA 4.570 -199 A CB 17.840 -199 A HB 1.500 -200 P C 177.480 -200 P CA 65.940 -200 P HA 4.150 -200 P CB 29.440 -200 P HB2 2.020 -200 P HB3 2.020 -200 P CG 28.040 -200 P CD 50.640 -200 P HD2 3.780 -200 P HD3 3.420 -201 E N 115.640 -201 E H 7.660 -201 E C 178.480 -201 E CA 59.940 -201 E HA 3.910 -201 E CB 29.040 -201 E HB2 2.100 -201 E HB3 2.100 -201 E CG 35.640 -201 E HG2 2.440 -201 E HG3 2.340 -201 E CD 182.140 -202 F N 119.940 -202 F H 7.870 -202 F C 176.680 -202 F CA 61.340 -202 F HA 4.350 -202 F CB 38.940 -202 F HB2 3.370 -202 F HB3 3.370 -202 F CG 138.440 -202 F HD1 7.180 -202 F HD2 7.180 -202 F HE1 7.170 -202 F HE2 7.170 -203 L N 116.640 -203 L H 7.620 -203 L C 178.680 -203 L CA 57.940 -203 L HA 3.720 -203 L CB 42.040 -203 L HB2 2.060 -203 L HB3 1.330 -203 L CG 25.840 -203 L HG 2.220 -203 L CD1 26.840 -203 L HD1 0.790 -203 L CD2 21.840 -203 L HD2 1.150 -204 I N 118.640 -204 I H 8.810 -204 I C 178.080 -204 I CA 66.340 -204 I HA 3.540 -204 I CB 38.540 -204 I HB 1.690 -204 I CG1 30.440 -204 I HG12 1.610 -204 I HG13 0.500 -204 I CG2 16.940 -204 I HG2 0.700 -204 I CD1 14.740 -204 I HD1 0.560 -205 E N 118.840 -205 E H 7.990 -205 E C 180.380 -205 E CA 59.340 -205 E HA 3.960 -205 E CB 28.540 -205 E HB2 2.130 -205 E HB3 2.130 -205 E CG 35.540 -205 E HG2 2.470 -205 E HG3 2.300 -205 E CD 182.240 -206 K N 117.840 -206 K H 7.930 -206 K C 180.280 -206 K CA 56.940 -206 K HA 4.010 -206 K CB 30.240 -206 K HB2 1.530 -206 K HB3 1.530 -206 K CG 23.340 -206 K HG2 0.880 -206 K HG3 0.880 -206 K CD 26.940 -206 K HD2 1.530 -206 K HD3 1.460 -206 K CE 43.140 -206 K HE2 3.020 -206 K HE3 2.600 -207 V N 120.140 -207 V H 8.300 -207 V C 178.280 -207 V CA 66.940 -207 V HA 3.450 -207 V CB 32.040 -207 V HB 2.360 -207 V CG1 23.940 -207 V HG1 0.990 -207 V CG2 22.140 -207 V HG2 0.700 -208 R N 118.440 -208 R H 8.660 -208 R C 179.280 -208 R CA 59.740 -208 R HA 4.040 -208 R CB 29.640 -208 R HB2 1.900 -208 R HB3 1.900 -208 R CG 28.340 -208 R HG2 1.990 -208 R HG3 1.990 -208 R CD 43.540 -208 R HD2 3.150 -208 R HD3 3.150 -208 R NE 84.700 -208 R HE 7.110 -208 R CZ 159.340 -209 A N 119.640 -209 A H 7.790 -209 A C 179.880 -209 A CA 54.440 -209 A HA 4.210 -209 A CB 18.140 -209 A HB 1.520 -210 V N 114.840 -210 V H 7.430 -210 V C 177.980 -210 V CA 64.040 -210 V HA 4.190 -210 V CB 32.540 -210 V HB 2.280 -210 V CG1 21.940 -210 V HG1 1.170 -210 V CG2 21.240 -210 V HG2 1.080 -211 R N 119.340 -211 R H 8.270 -211 R C 177.780 -211 R CA 57.740 -211 R HA 4.350 -211 R CB 30.640 -211 R HB2 1.980 -211 R HB3 1.750 -211 R CG 28.640 -211 R HG2 1.830 -211 R HG3 1.530 -211 R CD 42.740 -211 R HD2 3.160 -211 R HD3 2.880 -211 R NE 82.600 -211 R HE 7.460 -211 R CZ 159.440 -212 G N 108.140 -212 G H 7.970 -212 G C 174.280 -212 G CA 45.540 -212 G HA2 4.070 -212 G HA3 4.070 -213 S N 115.140 -213 S H 8.120 -213 S C 173.680 -213 S CA 58.040 -213 S HA 4.540 -213 S CB 64.140 -213 S HB2 3.910 -213 S HB3 3.910 -214 A N 131.040 -214 A H 7.970 -214 A C 182.580 -214 A CA 53.840 -214 A HA 4.190 -214 A CB 20.040 -214 A HB 1.380 - -S2 -1 0.106762101193 A -2 0.148739437703 P -3 0.212166975652 T -4 0.29402953295 S -5 0.370043051838 N -6 0.454000248935 P -7 0.548364750801 A -8 0.594567490959 Q -9 0.649524476921 E -10 0.67639730549 L -11 0.686957853536 E -12 0.645120760843 A -13 0.569527519756 R -14 0.472769073025 Q -15 0.384066463081 L -16 0.38906605727 G -17 0.473698613675 R -18 0.653214551553 T -19 0.794078015256 T -20 0.86897958389 R -21 0.89801980591 D -22 0.905674910597 D -23 0.871838415201 L -24 0.855365899725 I -25 0.829935804935 N -26 0.838346251281 G -27 0.807715729919 N -28 0.79797407401 S -29 0.800540088076 A -30 0.845509302503 S -31 0.888761373679 C -32 0.907794188949 A -33 0.905996232895 D -34 0.911162453518 V -35 0.917366191181 I -36 0.926488567593 F -37 0.922475128932 I -38 0.916546098853 Y -39 0.903964640663 A -40 0.874372195852 R -41 0.833517041151 G -74 0.904714995217 G -99 0.8978549048 L -124 0.88861629962 A -126 0.811615524209 A -132 0.870402454651 D -156 0.741334361843 R -198 0.829341863663 P - -pH -5.00 diff --git a/train_model/shifts/R005_cvn.tab b/train_model/shifts/R005_cvn.tab deleted file mode 100644 index f66c6c4..0000000 --- a/train_model/shifts/R005_cvn.tab +++ /dev/null @@ -1,460 +0,0 @@ -DATA SEQUENCE LGKFSQTCYNSAIQGSVLTSTCERTYNTSSIDLNSVIENVDGSLKWIETCRNTQLASSELAAECKTQFVSTKINLDDHIANIDGTLKYE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 L HA 3.87 -1 L CA 53.98 -1 L CB 43.0 -2 G CA 45.94 -2 G C 176.22 -2 G N 111.4 -3 K HA 3.64 -3 K CA 58.01 -3 K CB 28.77 -3 K C 177.93 -3 K N 119.64 -4 F HA 4.11 -4 F CA 61.33 -4 F CB 35.88 -4 F C 175.55 -4 F N 121.94 -5 S CB 61.54 -5 S C 176.03 -5 S N 116.44 -6 Q HA 4.08 -6 Q CA 57.74 -6 Q CB 29.22 -6 Q C 178.08 -6 Q N 118.08 -7 T HA 4.64 -7 T CA 60.64 -7 T CB 69.22 -7 T C 172.06 -7 T N 105.64 -8 C HA 5.8 -8 C CA 56.51 -8 C CB 49.89 -8 C C 172.89 -8 C N 118.86 -9 Y HA 4.69 -9 Y CA 56.46 -9 Y CB 40.31 -9 Y C 172.41 -9 Y N 120.14 -10 N HA 4.41 -10 N CA 53.49 -10 N CB 36.22 -10 N C 176.13 -10 N N 115.25 -11 S HA 5.36 -11 S CA 58.53 -11 S CB 63.97 -11 S C 173.88 -11 S N 115.51 -12 A HA 4.48 -12 A CA 52.19 -12 A CB 22.83 -12 A C 174.71 -12 A N 125.13 -13 I HA 5.02 -13 I CA 57.79 -13 I CB 40.63 -13 I C 174.78 -13 I N 120.14 -14 Q HA 4.47 -14 Q CA 54.84 -14 Q CB 30.6 -14 Q C 176.34 -14 Q N 127.66 -15 G CA 46.83 -15 G C 174.01 -15 G N 118.76 -16 S HA 4.46 -16 S CA 57.76 -16 S CB 64.1 -16 S C 172.43 -16 S N 120.8 -17 V HA 4.48 -17 V CA 63.16 -17 V CB 33.02 -17 V C 175.56 -17 V N 123.35 -18 L HA 5.08 -18 L CA 53.54 -18 L CB 42.93 -18 L C 174.34 -18 L N 133.44 -19 T HA 5.26 -19 T CA 61.25 -19 T CB 71.77 -19 T C 173.07 -19 T N 124.15 -20 S HA 4.32 -20 S CA 59.87 -20 S CB 63.8 -20 S C 173.77 -20 S N 117.19 -21 T HA 4.8 -21 T CA 62.78 -21 T CB 69.67 -21 T C 173.14 -21 T N 124.17 -22 C HA 5.37 -22 C CA 56.06 -22 C CB 46.02 -22 C C 173.15 -22 C N 123.36 -23 E HA 4.98 -23 E CA 56.94 -23 E CB 31.45 -23 E C 177.52 -23 E N 123.15 -24 R HA 3.98 -24 R CA 56.11 -24 R CB 30.42 -24 R C 177.57 -24 R N 123.91 -25 T HA 3.81 -25 T CA 66.43 -25 T CB 68.84 -25 T C 175.81 -25 T N 119.44 -29 Y HA 5.28 -29 Y CA 57.5 -29 Y CB 43.0 -29 Y C 175.38 -29 Y N 115.51 -30 N HA 5.02 -30 N CA 52.99 -30 N CB 42.85 -30 N N 118.21 -31 T HA 5.22 -31 T CA 62.99 -31 T CB 69.48 -31 T C 172.51 -31 T N 126.34 -32 S HA 4.83 -32 S CA 57.57 -32 S CB 67.22 -32 S C 171.21 -32 S N 123.19 -33 S HA 6.02 -33 S CA 56.84 -33 S CB 67.19 -33 S C 173.55 -33 S N 111.45 -34 I HA 4.47 -34 I CA 59.8 -34 I CB 41.91 -34 I N 122.06 -35 D HA 4.76 -35 D CA 53.54 -35 D CB 40.37 -35 D C 177.09 -35 D N 126.44 -36 L HA 4.15 -36 L CA 55.21 -36 L CB 41.92 -36 L C 178.29 -36 L N 127.36 -37 N HA 4.89 -37 N CA 56.24 -37 N CB 39.48 -37 N C 176.66 -37 N N 117.55 -38 S HA 4.32 -38 S CA 60.16 -38 S CB 63.57 -38 S C 175.65 -38 S N 107.04 -39 V HA 4.16 -39 V CA 60.62 -39 V CB 33.86 -39 V C 173.24 -39 V N 108.72 -40 I HA 4.83 -40 I CA 60.85 -40 I CB 40.74 -40 I C 172.95 -40 I N 120.14 -41 E HA 4.26 -41 E CA 53.83 -41 E CB 33.19 -41 E C 175.35 -41 E N 126.59 -42 N HA 4.67 -42 N CA 51.77 -42 N CB 38.73 -42 N C 175.49 -42 N N 121.05 -43 V HA 3.97 -43 V CA 61.47 -43 V CB 31.45 -43 V C 175.89 -43 V N 128.94 -44 D HA 4.11 -44 D CA 55.12 -44 D CB 40.58 -44 D C 174.12 -44 D N 128.44 -45 G CA 45.59 -45 G C 172.11 -45 G N 107.67 -46 S HA 4.77 -46 S CA 56.03 -46 S CB 65.13 -46 S C 173.5 -46 S N 112.63 -47 L HA 4.59 -47 L CA 54.43 -47 L CB 42.09 -47 L C 176.51 -47 L N 124.61 -48 K HA 4.49 -48 K CA 53.75 -48 K CB 36.99 -48 K C 175.65 -48 K N 121.19 -49 W HA 5.01 -49 W CA 55.65 -49 W CB 27.5 -49 W C 174.4 -49 W N 122.54 -55 I HA 3.28 -55 I CA 58.7 -55 I CB 39.22 -55 I C 175.53 -55 I N 118.98 -56 E HA 4.02 -56 E CA 58.47 -56 E CB 30.32 -56 E C 178.45 -56 E N 118.7 -57 T HA 4.57 -57 T CA 60.16 -57 T CB 68.76 -57 T C 172.25 -57 T N 103.74 -58 C HA 5.99 -58 C CA 56.53 -58 C CB 49.89 -58 C C 172.11 -58 C N 117.34 -59 R HA 4.78 -59 R CA 53.89 -59 R CB 33.53 -59 R C 173.54 -59 R N 117.85 -60 N HA 4.36 -60 N CA 53.63 -60 N CB 36.57 -60 N C 175.07 -60 N N 116.44 -61 T HA 4.96 -61 T CA 60.91 -61 T CB 68.95 -61 T C 176.15 -61 T N 106.99 -62 Q HA 4.57 -62 Q CA 54.66 -62 Q CB 33.0 -62 Q C 173.15 -62 Q N 119.11 -63 L HA 4.97 -63 L CA 54.16 -63 L CB 42.81 -63 L C 175.84 -63 L N 123.09 -64 A HA 4.64 -64 A CA 50.66 -64 A CB 20.26 -64 A C 176.42 -64 A N 133.44 -66 S HA 4.43 -66 S CA 59.53 -66 S CB 64.3 -66 S C 176.08 -66 S N 116.64 -67 S HA 4.74 -67 S CA 59.47 -67 S CB 66.58 -67 S C 172.33 -67 S N 111.44 -68 E HA 5.01 -68 E CA 56.18 -68 E CB 31.57 -68 E N 121.04 -69 L HA 4.74 -69 L CA 54.23 -69 L CB 43.34 -69 L C 173.4 -69 L N 126.39 -70 A HA 5.19 -70 A CA 49.85 -70 A CB 22.24 -70 A C 175.33 -70 A N 129.94 -71 A HA 4.59 -71 A CA 50.89 -71 A CB 24.41 -71 A C 175.41 -71 A N 119.4 -72 E HA 5.29 -72 E CA 54.62 -72 E CB 31.88 -72 E C 176.58 -72 E N 117.94 -73 C HA 5.5 -73 C CA 55.86 -73 C CB 45.59 -73 C C 173.37 -73 C N 121.29 -74 K HA 3.99 -74 K CA 56.66 -74 K CB 34.02 -74 K C 178.09 -74 K N 122.49 -75 T HA 4.03 -75 T CA 60.17 -75 T CB 71.61 -75 T C 177.07 -75 T N 115.64 -79 Q HA 4.49 -79 Q CA 53.71 -79 Q CB 30.43 -79 Q N 116.64 -80 F HA 4.61 -80 F CA 59.47 -80 F CB 40.95 -80 F C 176.44 -80 F N 121.27 -81 V HA 4.68 -81 V CA 59.4 -81 V CB 35.59 -81 V C 174.89 -81 V N 118.46 -82 S HA 4.88 -82 S CA 59.29 -82 S CB 63.54 -82 S N 117.85 -83 T HA 4.69 -83 T CA 60.01 -83 T CB 69.41 -83 T C 171.21 -83 T N 121.71 -84 K HA 5.73 -84 K CA 54.83 -84 K CB 37.08 -84 K N 122.55 -85 I HA 4.32 -85 I CA 60.15 -85 I CB 42.71 -85 I C 171.81 -85 I N 121.51 -86 N HA 4.78 -86 N CA 53.1 -86 N CB 37.56 -86 N C 176.86 -86 N N 125.21 -87 L HA 4.63 -87 L CA 57.73 -87 L CB 42.24 -87 L C 178.3 -87 L N 125.73 -88 D HA 5.1 -88 D CA 56.3 -88 D CB 40.51 -88 D C 178.67 -88 D N 116.99 -89 D HA 3.99 -89 D CA 57.08 -89 D CB 41.52 -89 D C 176.42 -89 D N 118.95 -90 H HA 4.21 -90 H CA 55.58 -90 H CB 33.71 -90 H C 171.31 -90 H N 106.99 -91 I HA 4.66 -91 I CA 58.59 -91 I C 173.52 -91 I N 118.96 -92 A HA 4.34 -92 A CA 49.89 -92 A CB 23.75 -92 A C 175.25 -92 A N 131.29 -93 N HA 4.57 -93 N CA 51.51 -93 N CB 39.24 -93 N C 175.76 -93 N N 116.04 -94 I HA 4.23 -94 I CA 58.39 -94 I CB 35.31 -94 I C 176.12 -94 I N 127.27 -95 D HA 4.25 -95 D CA 55.12 -95 D CB 40.24 -95 D C 174.88 -95 D N 127.74 -96 G CA 45.93 -96 G C 173.15 -96 G N 108.04 -97 T HA 4.37 -97 T CA 61.39 -97 T CB 71.28 -97 T C 172.55 -97 T N 118.91 -98 L HA 4.78 -98 L CA 54.37 -98 L CB 43.53 -98 L C 177.04 -98 L N 126.6 -99 K HA 4.5 -99 K CA 54.69 -99 K CB 37.52 -99 K C 174.0 -99 K N 121.72 -100 Y HA 4.76 -100 Y CA 58.13 -100 Y CB 39.79 -100 Y C 174.2 -100 Y N 123.44 -101 E HA 4.03 -101 E CA 56.98 -101 E CB 32.05 -101 E N 134.17 - -S2 -1 0.852417135385 L -2 0.851308662544 G -3 0.849891979549 K -4 0.852499927708 F -5 0.855103160916 S -6 0.873769204934 Q -7 0.891000521446 T -8 0.906586131789 C -9 0.878011153743 Y -10 0.845348395477 N -11 0.836110643553 S -12 0.844390231368 A -13 0.853028125533 I -14 0.807091341046 Q -15 0.776105073 G -16 0.777738404677 S -17 0.825708995957 V -18 0.873494592172 L -19 0.880722155569 T -20 0.877890336056 S -21 0.879102979881 T -22 0.882170330144 C -23 0.874513826372 E -24 0.874351209121 R -25 0.890018699842 T - -pH -5.00 diff --git a/train_model/shifts/R006_cyclophilin.tab b/train_model/shifts/R006_cyclophilin.tab deleted file mode 100644 index c2b8ce7..0000000 --- a/train_model/shifts/R006_cyclophilin.tab +++ /dev/null @@ -1,611 +0,0 @@ -DATA SEQUENCE MNPTVFFDIAVDGEPLGRVSFELFADKVPKTAENFRALSTGEGFGYKGSCFHRIIPGFMCQGGDFTRHNGTGGKSIYGEKFEDENFILKHTGPGILSMANAGPNTNGSQFFICTAKTEWLDGKHVVFGKVKEGMNIVEAMERFGSRNGKTSKKITIADCGQ - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 M HA 4.12 -1 M CA 55.06 -1 M CB 33.17 -3 N HA 5.14 -3 N CA 51.17 -3 N CB 37.95 -3 N N 126.49 -4 P HA 4.75 -4 P CA 62.89 -4 P CB 33.25 -5 T HA 5.72 -5 T CA 60.82 -5 T CB 70.96 -5 T N 114.8 -6 V HA 5.34 -6 V CA 58.96 -6 V CB 36.36 -6 V N 120.08 -7 F HA 5.89 -7 F CA 55.91 -7 F CB 43.22 -7 F N 118.94 -8 F HA 5.32 -8 F CA 53.54 -8 F CB 43.02 -8 F N 116.74 -9 D HA 5.53 -9 D CA 54.92 -9 D CB 41.46 -9 D N 123.93 -10 I HA 5.17 -10 I CA 58.37 -10 I CB 37.83 -10 I N 124.09 -11 A HA 5.17 -11 A CA 50.89 -11 A CB 22.82 -11 A N 132.21 -12 V HA 4.51 -12 V CA 60.53 -12 V CB 33.35 -12 V N 118.17 -13 D HA 4.31 -13 D CA 55.77 -13 D CB 40.0 -13 D N 130.72 -14 G CA 45.3 -14 G N 101.46 -15 E HA 4.84 -15 E CA 52.98 -15 E CB 30.46 -15 E N 122.98 -16 P HA 4.18 -16 P CA 64.77 -16 P CB 32.47 -17 L HA 4.69 -17 L CA 55.57 -17 L CB 44.28 -17 L N 125.75 -18 G CA 45.19 -18 G N 102.17 -19 R HA 5.62 -19 R CA 55.15 -19 R CB 33.5 -19 R N 120.97 -20 V HA 4.6 -20 V CA 60.08 -20 V CB 35.02 -20 V N 126.59 -21 S HA 5.51 -21 S CA 55.47 -21 S CB 66.54 -21 S N 120.03 -22 F HA 5.24 -22 F CA 55.91 -22 F CB 42.72 -22 F N 118.85 -23 E HA 4.75 -23 E CA 55.17 -23 E CB 31.85 -23 E N 122.9 -24 L HA 4.7 -24 L CA 51.77 -24 L CB 43.28 -24 L N 122.23 -25 F HA 5.11 -25 F CA 54.51 -25 F CB 36.1 -25 F N 124.39 -26 A HA 3.77 -26 A CA 54.41 -26 A CB 18.85 -26 A N 128.65 -27 D HA 4.24 -27 D CA 55.43 -27 D CB 39.08 -27 D N 114.04 -28 K HA 4.56 -28 K CA 56.42 -28 K CB 36.14 -28 K N 117.73 -29 V HA 4.45 -29 V CA 58.23 -29 V CB 31.97 -29 V N 114.18 -30 P HA 4.39 -30 P CA 66.31 -30 P CB 31.53 -31 K HA 4.0 -31 K CA 60.47 -31 K CB 32.5 -31 K N 123.47 -32 T HA 3.98 -32 T CA 67.48 -32 T CB 68.66 -32 T N 123.68 -33 A HA 4.03 -33 A CA 56.02 -33 A CB 18.46 -33 A N 125.34 -34 E HA 4.51 -34 E CA 58.02 -34 E CB 28.21 -34 E N 117.01 -35 N HA 4.05 -35 N CA 56.8 -35 N CB 39.6 -35 N N 115.37 -36 F HA 4.11 -36 F CA 61.61 -36 F CB 40.24 -36 F N 117.58 -37 R HA 3.63 -37 R CA 60.56 -37 R CB 30.08 -37 R N 120.77 -38 A HA 4.07 -38 A CA 54.56 -38 A CB 18.46 -38 A N 118.84 -39 L HA 3.74 -39 L CA 57.34 -39 L CB 41.15 -39 L N 120.46 -40 S HA 4.44 -40 S CA 62.56 -40 S CB 63.03 -40 S N 118.92 -41 T HA 4.28 -41 T CA 62.94 -41 T CB 69.44 -41 T N 108.18 -42 G CA 45.77 -42 G N 108.09 -43 E HA 4.11 -43 E CA 58.58 -43 E CB 30.16 -43 E N 118.42 -45 G CA 44.66 -45 G N 105.28 -46 F HA 4.62 -46 F CA 54.1 -46 F CB 39.64 -46 F N 113.43 -47 G CA 45.57 -47 G N 104.39 -48 Y HA 4.21 -48 Y CA 57.31 -48 Y CB 38.64 -48 Y N 113.5 -49 K HA 3.59 -49 K CA 61.1 -49 K CB 31.39 -49 K N 124.6 -50 G CA 45.26 -50 G N 117.56 -51 S HA 4.66 -51 S CA 58.9 -51 S CB 64.79 -51 S N 116.13 -52 C HA 5.89 -52 C CA 56.19 -52 C CB 31.94 -52 C N 114.77 -53 F HA 4.85 -53 F CA 58.31 -53 F CB 38.95 -53 F N 122.81 -54 H HA 4.71 -54 H CA 57.21 -54 H CB 31.57 -54 H N 119.91 -55 R HA 5.1 -55 R CA 54.92 -55 R CB 33.94 -55 R N 122.73 -56 I HA 4.59 -56 I CA 61.67 -56 I CB 41.82 -56 I N 126.14 -57 I HA 5.19 -57 I CA 57.72 -57 I CB 40.24 -57 I N 127.7 -58 P HA 4.32 -58 P CA 63.12 -58 P CB 32.13 -59 G CA 45.08 -59 G N 113.85 -60 F HA 5.08 -60 F CA 56.88 -60 F CB 39.87 -60 F N 118.93 -61 M HA 5.31 -61 M CA 55.02 -61 M CB 34.9 -61 M N 110.93 -62 C HA 4.87 -62 C CA 57.56 -62 C CB 30.22 -62 C N 114.6 -63 Q HA 5.38 -63 Q CA 54.64 -63 Q CB 30.62 -63 Q N 126.43 -64 G CA 44.62 -64 G N 110.5 -65 G CA 46.65 -65 G N 105.54 -66 D HA 4.29 -66 D CA 51.73 -66 D CB 38.9 -66 D N 123.63 -67 F HA 4.6 -67 F CA 56.01 -67 F CB 39.55 -67 F N 115.88 -68 T HA 4.64 -68 T CA 61.84 -68 T CB 68.91 -68 T N 108.82 -69 R HA 4.35 -69 R CA 55.25 -69 R CB 31.85 -69 R N 121.75 -70 H HA 4.39 -70 H CA 57.36 -70 H CB 28.62 -70 H N 110.95 -71 N HA 4.59 -71 N CA 52.38 -71 N CB 38.93 -71 N N 112.31 -72 G CA 44.8 -72 G N 110.21 -73 T HA 4.48 -73 T CA 62.29 -73 T CB 70.54 -73 T N 111.77 -74 G CA 45.06 -74 G N 113.64 -75 G CA 43.21 -75 G N 108.78 -76 K HA 4.59 -76 K CA 55.93 -76 K CB 34.7 -76 K N 115.5 -77 S HA 5.18 -77 S CA 57.04 -77 S CB 69.27 -77 S N 114.08 -78 I HA 4.17 -78 I CA 63.74 -78 I CB 37.51 -78 I N 110.93 -79 Y HA 4.67 -79 Y CA 56.37 -79 Y CB 38.82 -79 Y N 120.44 -80 G CA 44.01 -80 G N 106.37 -81 E HA 3.96 -81 E CA 60.36 -81 E CB 30.33 -81 E N 122.81 -82 K HA 5.51 -82 K CA 53.9 -82 K CB 36.53 -82 K N 112.59 -83 F HA 4.95 -83 F CA 55.96 -83 F CB 41.52 -83 F N 116.4 -84 E HA 3.8 -84 E CA 56.42 -84 E CB 29.33 -84 E N 119.32 -85 D HA 4.23 -85 D CA 54.29 -85 D CB 40.98 -85 D N 118.55 -86 E HA 3.79 -86 E CA 60.39 -86 E CB 31.86 -86 E N 131.46 -87 N HA 4.13 -87 N CA 52.81 -87 N CB 39.52 -87 N N 106.52 -88 F HA 5.93 -88 F CA 55.91 -88 F CB 38.96 -88 F N 112.7 -89 I HA 3.65 -89 I CA 65.02 -89 I CB 39.08 -89 I N 119.53 -90 L HA 4.45 -90 L CA 54.13 -90 L CB 42.06 -90 L N 116.92 -91 K HA 4.63 -91 K CA 54.54 -91 K CB 34.77 -91 K N 118.69 -92 H HA 4.34 -92 H CA 56.98 -92 H CB 26.12 -92 H N 122.19 -93 T HA 4.0 -93 T CA 63.24 -93 T CB 69.56 -93 T N 110.15 -94 G CA 45.64 -94 G N 106.96 -95 P HA 3.81 -95 P CA 62.76 -95 P CB 32.22 -96 G CA 45.05 -96 G N 109.88 -97 I HA 4.11 -97 I CA 59.5 -97 I CB 37.97 -97 I N 121.15 -98 L HA 5.0 -98 L CA 53.38 -98 L CB 43.7 -98 L N 128.45 -99 S HA 5.32 -99 S CA 55.13 -99 S CB 65.5 -99 S N 118.3 -100 M HA 5.26 -100 M CA 53.96 -100 M CB 31.18 -100 M N 122.8 -101 A HA 4.26 -101 A CA 51.59 -101 A CB 19.63 -101 A N 125.94 -102 N HA 4.57 -102 N CA 54.06 -102 N CB 40.6 -102 N N 113.18 -103 A HA 4.78 -103 A CA 50.38 -103 A CB 19.25 -103 A N 123.03 -104 G CA 43.55 -104 G N 108.91 -105 P HA 4.32 -105 P CA 64.01 -105 P CB 32.12 -106 N HA 3.99 -106 N CA 54.22 -106 N CB 37.09 -106 N N 118.84 -107 T HA 4.43 -107 T CA 60.26 -107 T CB 68.99 -107 T N 109.94 -108 N HA 4.21 -108 N CA 55.67 -108 N CB 39.82 -108 N N 120.22 -109 G CA 45.77 -109 G N 110.6 -110 S HA 4.7 -110 S CA 57.68 -110 S CB 66.19 -110 S N 116.78 -111 Q HA 5.17 -111 Q CA 57.72 -111 Q CB 31.85 -111 Q N 124.23 -112 F HA 5.7 -112 F CA 55.6 -112 F CB 43.22 -112 F N 117.53 -113 F HA 5.66 -113 F CA 54.55 -113 F CB 42.84 -113 F N 116.17 -114 I HA 4.79 -114 I CA 60.28 -114 I CB 40.29 -114 I N 118.36 -115 C HA 4.75 -115 C CA 60.89 -115 C CB 28.69 -115 C N 125.24 -116 T HA 4.32 -116 T CA 60.82 -116 T CB 66.72 -116 T N 115.45 -117 A HA 4.36 -117 A CA 50.63 -117 A CB 22.83 -117 A N 121.97 -118 K HA 3.78 -118 K CA 57.89 -118 K CB 32.72 -118 K N 119.52 -119 T HA 3.62 -119 T CA 57.21 -119 T CB 68.69 -119 T N 118.73 -120 E HA 4.11 -120 E CA 59.29 -120 E CB 29.22 -120 E N 124.38 -121 W HA 4.65 -121 W CA 59.68 -121 W CB 26.97 -121 W N 117.47 -122 L HA 4.24 -122 L CA 54.72 -122 L CB 39.1 -122 L N 119.5 -123 D HA 5.16 -123 D CA 55.86 -123 D CB 39.56 -123 D N 121.8 -124 G CA 45.04 -124 G N 110.81 -125 K HA 4.11 -125 K CA 56.34 -125 K CB 35.58 -125 K N 114.99 -126 H HA 4.8 -126 H CA 54.78 -126 H CB 31.69 -126 H N 119.19 -127 V HA 4.26 -127 V CA 63.87 -127 V CB 33.64 -127 V N 124.7 -128 V HA 4.16 -128 V CA 63.15 -128 V CB 31.59 -128 V N 132.78 -129 F HA 5.25 -129 F CA 56.13 -129 F CB 42.66 -129 F N 117.45 -130 G CA 46.56 -130 G N 110.47 -131 K HA 5.2 -131 K CA 54.96 -131 K CB 36.07 -131 K N 115.03 -132 V HA 3.89 -132 V CA 64.15 -132 V CB 32.77 -132 V N 123.77 -133 K HA 4.42 -133 K CA 56.88 -133 K CB 34.03 -133 K N 131.29 -134 E HA 4.56 -134 E CA 55.37 -134 E CB 32.94 -134 E N 118.15 -135 G CA 46.07 -135 G N 107.74 -136 M HA 4.44 -136 M CA 56.88 -136 M CB 30.25 -136 M N 122.28 -137 N HA 4.45 -137 N CA 56.09 -137 N CB 36.04 -137 N N 114.19 -138 I HA 3.75 -138 I CA 61.55 -138 I CB 34.51 -138 I N 123.92 -139 V HA 3.84 -139 V CA 66.2 -139 V CB 31.2 -139 V N 121.62 -140 E HA 4.04 -140 E CA 59.3 -140 E CB 29.64 -140 E N 117.05 -141 A HA 4.06 -141 A CA 54.95 -141 A CB 18.24 -141 A N 120.78 -142 M HA 3.93 -142 M CA 59.75 -142 M CB 33.85 -142 M N 117.27 -143 E HA 3.71 -143 E CA 59.3 -143 E CB 30.49 -143 E N 116.02 -144 R HA 3.91 -144 R CA 57.67 -144 R CB 29.53 -144 R N 114.33 -145 F HA 4.79 -145 F CA 57.84 -145 F CB 39.08 -145 F N 115.12 -146 G CA 44.08 -146 G N 104.47 -147 S HA 4.75 -147 S CA 58.26 -147 S CB 65.73 -147 S N 109.79 -148 R HA 4.16 -148 R CA 59.71 -148 R CB 29.88 -148 R N 119.76 -149 N HA 4.84 -149 N CA 52.34 -149 N CB 38.36 -149 N N 111.35 -150 G CA 45.05 -150 G N 109.86 -151 K HA 4.41 -151 K CA 57.27 -151 K CB 32.49 -151 K N 119.58 -152 T HA 5.53 -152 T CA 60.07 -152 T CB 71.33 -152 T N 116.29 -153 S HA 4.45 -153 S CA 58.93 -153 S CB 63.7 -153 S N 116.77 -154 K HA 4.53 -154 K CA 54.62 -154 K CB 38.53 -154 K N 119.04 -155 K HA 4.31 -155 K CA 56.37 -155 K CB 32.21 -155 K N 121.51 -156 I HA 5.09 -156 I CA 59.39 -156 I CB 37.06 -156 I N 133.95 -157 T HA 5.26 -157 T CA 59.65 -157 T CB 72.7 -157 T N 116.95 -158 I HA 4.24 -158 I CA 61.01 -158 I CB 37.01 -158 I N 121.5 -159 A HA 4.12 -159 A CA 54.21 -159 A CB 19.24 -159 A N 132.28 -160 D HA 4.89 -160 D CA 52.86 -160 D CB 43.73 -160 D N 111.23 -161 C HA 4.54 -161 C CA 55.37 -161 C CB 31.36 -161 C N 115.81 -162 G CA 45.48 -162 G N 103.86 -163 Q HA 5.07 -163 Q CA 55.03 -163 Q CB 30.81 -163 Q N 120.69 - -S2 -1 0.726847602402 M -7 0.948059915315 F -45 0.710348845146 G -72 0.556003918499 G -84 0.748253019837 E -94 0.2083995403 G -101 0.572271083373 A -106 0.877214642915 N -131 0.933888679163 K -156 0.940306204757 I - -pH -5.00 diff --git a/train_model/shifts/R007_bmr4022.tab b/train_model/shifts/R007_bmr4022.tab deleted file mode 100644 index b910572..0000000 --- a/train_model/shifts/R007_bmr4022.tab +++ /dev/null @@ -1,2022 +0,0 @@ -DATA SEQUENCE ASPDWGYDDKNGPEQWSKLYPIANGNNQSPVDIKTSETKHDTSLKPISVSYNPATAKEIINVGHSFHVNFEDNDNRSVLKGGPFSDSYRLFQFHFHWGSTNEHGSEHTVDGVKYSAELHVAHWNSAKYSSLAEAASKADGLAVIGVLMKVGEANPKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTYPGSLTHPLYESVTWIICKESISVSSEQLAQFRSLLSNVEGDNAVPMQHNNRPTQPLKGRTVRASF - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 A H 8.270 -1 A N 124.710 -1 A CA 51.930 -1 A CB 19.430 -1 A C 173.980 -1 A HA 4.130 -2 S H 8.250 -2 S N 116.710 -2 S CA 57.530 -2 S CB 63.330 -2 S C 170.280 -2 S HA 4.000 -3 P CA 63.130 -3 P CB 32.230 -3 P C 176.680 -3 P HA 4.460 -3 P HB2 2.210 -3 P HB3 1.830 -4 D H 8.440 -4 D N 121.910 -4 D CA 54.630 -4 D CB 41.330 -4 D C 174.680 -4 D HA 4.550 -4 D HB2 2.630 -4 D HB3 2.630 -5 W H 7.400 -5 W N 116.110 -5 W CA 54.730 -5 W CB 31.430 -5 W C 173.980 -5 W HA 4.960 -5 W HB2 3.260 -5 W HB3 2.990 -6 G H 8.260 -6 G N 110.110 -6 G CA 45.430 -6 G C 171.680 -6 G HA2 3.710 -6 G HA3 3.660 -7 Y H 9.060 -7 Y N 118.710 -7 Y CA 58.630 -7 Y CB 39.730 -7 Y C 175.580 -7 Y HA 4.890 -7 Y HB2 3.200 -7 Y HB3 2.380 -8 D H 8.290 -8 D N 122.610 -8 D CA 53.930 -8 D CB 42.230 -8 D C 175.680 -8 D HA 5.070 -8 D HB2 2.900 -8 D HB3 2.900 -9 D H 8.450 -9 D N 117.510 -9 D CA 56.930 -9 D CB 40.530 -9 D C 177.980 -9 D HA 4.350 -9 D HB2 2.650 -9 D HB3 2.650 -10 K H 8.380 -10 K N 116.910 -10 K CA 57.330 -10 K CB 32.730 -10 K C 177.080 -10 K HA 4.250 -10 K HB2 1.800 -10 K HB3 1.800 -11 N H 7.940 -11 N N 118.310 -11 N CA 52.230 -11 N CB 38.830 -11 N C 176.080 -11 N HA 4.790 -11 N HB2 3.130 -11 N HB3 2.730 -12 G H 7.520 -12 G N 109.310 -12 G CA 45.530 -12 G HA2 4.940 -12 G HA3 3.880 -13 P CA 64.230 -13 P CB 32.030 -13 P HB2 1.700 -13 P HB3 1.410 -14 E H 8.690 -14 E N 117.110 -14 E CA 58.530 -14 E CB 28.730 -14 E C 177.080 -14 E HA 4.010 -14 E HB2 2.050 -14 E HB3 1.900 -15 Q H 8.500 -15 Q N 116.210 -15 Q CA 55.130 -15 Q CB 29.130 -15 Q C 178.280 -15 Q HA 4.550 -15 Q HB2 2.370 -15 Q HB3 2.010 -16 W H 7.420 -16 W N 120.910 -16 W CA 58.530 -16 W CB 29.230 -16 W C 178.080 -16 W HA 4.600 -17 S H 9.010 -17 S N 113.410 -17 S CA 60.230 -17 S CB 62.030 -17 S C 174.980 -17 S HA 4.270 -17 S HB2 3.810 -17 S HB3 3.810 -18 K H 7.450 -18 K N 120.610 -18 K CA 58.630 -18 K CB 32.330 -18 K C 177.380 -18 K HA 4.050 -18 K HB2 1.910 -18 K HB3 1.910 -19 L H 7.290 -19 L N 117.610 -19 L CA 55.230 -19 L CB 44.830 -19 L C 176.380 -19 L HA 4.190 -19 L HB2 1.650 -19 L HB3 1.030 -20 Y H 8.390 -20 Y N 116.610 -20 Y CA 55.030 -20 Y CB 39.030 -21 P CA 65.230 -21 P CB 31.830 -21 P C 178.480 -21 P HA 4.410 -21 P HB2 2.370 -21 P HB3 1.890 -22 I H 7.990 -22 I N 119.910 -22 I CA 60.730 -22 I CB 38.930 -22 I C 174.980 -22 I HA 4.130 -22 I HB 1.820 -23 A H 8.480 -23 A N 123.710 -23 A CA 53.730 -23 A CB 18.630 -23 A C 178.580 -23 A HA 4.100 -23 A HB 1.220 -24 N H 7.170 -24 N N 112.410 -24 N CA 52.230 -24 N CB 38.530 -24 N C 175.580 -24 N HA 5.030 -24 N HB2 3.170 -24 N HB3 2.590 -25 G H 8.350 -25 G N 108.910 -25 G CA 45.030 -25 G C 173.580 -25 G HA2 4.260 -25 G HA3 4.090 -26 N H 9.260 -26 N N 116.910 -26 N CA 54.130 -26 N CB 39.430 -26 N C 175.080 -26 N HA 4.690 -26 N HB2 2.640 -26 N HB3 2.640 -27 N H 8.780 -27 N N 119.610 -27 N CA 51.430 -27 N CB 39.830 -27 N C 174.580 -27 N HA 4.900 -27 N HB2 2.710 -27 N HB3 2.250 -28 Q H 7.570 -28 Q N 114.710 -28 Q CA 55.530 -28 Q CB 31.930 -28 Q HA 4.440 -29 S H 8.100 -29 S N 117.710 -29 S CA 57.030 -29 S CB 63.230 -29 S C 172.380 -29 S HA 4.810 -30 P CA 61.830 -30 P CB 33.430 -30 P C 172.980 -30 P HA 3.700 -31 V H 6.130 -31 V N 107.310 -31 V CA 59.030 -31 V CB 35.530 -31 V C 173.180 -31 V HA 4.600 -31 V HB 1.790 -32 D H 8.410 -32 D N 119.410 -32 D CA 52.430 -32 D CB 42.330 -32 D C 175.180 -32 D HA 4.890 -32 D HB2 2.300 -32 D HB3 2.160 -33 I H 8.460 -33 I N 128.110 -33 I CA 61.630 -33 I CB 37.630 -33 I C 173.980 -33 I HA 3.310 -33 I HB 1.340 -34 K H 8.020 -34 K N 129.410 -34 K CA 54.230 -34 K CB 31.730 -34 K C 179.180 -34 K HA 4.840 -34 K HB2 1.620 -34 K HB3 1.620 -35 T H 10.080 -35 T N 123.610 -35 T CA 66.230 -35 T CB 68.930 -35 T C 177.980 -35 T HA 3.800 -35 T HB 4.360 -36 S H 8.780 -36 S N 117.110 -36 S CA 59.930 -36 S CB 62.830 -36 S C 175.280 -36 S HA 4.350 -36 S HB2 4.050 -36 S HB3 3.870 -37 E H 7.640 -37 E N 119.210 -37 E CA 55.430 -37 E CB 30.830 -37 E C 177.280 -37 E HA 4.600 -37 E HB2 2.370 -37 E HB3 1.720 -38 T H 7.260 -38 T N 112.710 -38 T CA 61.430 -38 T CB 71.130 -38 T C 174.080 -38 T HA 4.580 -38 T HB 3.940 -39 K H 8.350 -39 K N 121.610 -39 K CA 54.030 -39 K CB 34.630 -39 K HA 4.600 -39 K HB2 1.700 -39 K HB3 1.700 -40 H H 9.120 -40 H N 126.510 -40 H CA 55.330 -40 H CB 27.930 -40 H C 173.780 -40 H HA 4.610 -40 H HB2 3.030 -40 H HB3 3.030 -41 D H 8.050 -41 D N 127.910 -41 D CA 52.530 -41 D CB 42.030 -41 D C 176.480 -41 D HA 4.870 -41 D HB2 2.300 -41 D HB3 2.300 -42 T H 8.380 -42 T N 116.810 -42 T CA 63.130 -42 T CB 68.430 -42 T C 175.080 -42 T HA 3.980 -42 T HB 4.390 -43 S H 8.730 -43 S N 117.610 -43 S CA 59.430 -43 S CB 63.730 -43 S C 175.380 -43 S HA 4.350 -43 S HB2 3.860 -43 S HB3 3.860 -44 L H 7.030 -44 L N 122.810 -44 L CA 55.130 -44 L CB 42.030 -44 L C 175.980 -44 L HA 3.980 -44 L HB2 1.760 -44 L HB3 1.110 -45 K H 7.420 -45 K N 124.610 -45 K CA 53.630 -45 K CB 31.830 -45 K C 173.680 -45 K HA 4.640 -45 K HB2 1.710 -45 K HB3 1.710 -46 P CA 63.030 -46 P CB 31.830 -46 P C 179.580 -46 P HA 4.620 -46 P HB2 2.360 -46 P HB3 1.720 -47 I H 8.550 -47 I N 120.810 -47 I CA 60.530 -47 I CB 38.830 -47 I C 175.180 -47 I HA 4.380 -47 I HB 1.580 -48 S H 8.500 -48 S N 119.110 -48 S CA 56.530 -48 S CB 64.430 -48 S C 173.080 -48 S HA 4.610 -48 S HB2 3.470 -48 S HB3 3.470 -49 V H 8.320 -49 V N 120.610 -49 V CA 59.230 -49 V CB 33.130 -49 V C 175.280 -49 V HA 4.420 -49 V HB 1.030 -50 S H 7.980 -50 S N 119.610 -50 S CA 56.030 -50 S CB 62.830 -50 S C 172.780 -50 S HA 4.390 -50 S HB2 3.780 -50 S HB3 3.490 -51 Y H 9.000 -51 Y N 125.310 -51 Y CA 52.430 -51 Y CB 38.030 -51 Y C 174.280 -51 Y HA 5.250 -51 Y HB2 3.270 -51 Y HB3 2.640 -52 N H 8.660 -52 N N 121.010 -52 N CA 49.230 -52 N CB 41.030 -52 N C 175.580 -52 N HA 5.290 -53 P CA 64.430 -53 P CB 32.030 -53 P C 177.380 -53 P HA 4.520 -53 P HB2 2.050 -53 P HB3 2.050 -54 A H 8.400 -54 A N 120.210 -54 A CA 53.830 -54 A CB 18.330 -54 A C 178.880 -54 A HA 4.600 -54 A HB 1.450 -55 T H 8.170 -55 T N 104.510 -55 T CA 62.830 -55 T CB 70.730 -55 T C 175.380 -55 T HA 4.360 -55 T HB 5.030 -56 A H 7.390 -56 A N 127.710 -56 A CA 55.030 -56 A CB 17.930 -56 A C 176.080 -56 A HA 3.180 -56 A HB 1.510 -57 K H 8.180 -57 K N 123.410 -57 K CA 57.730 -57 K CB 37.030 -57 K C 177.180 -57 K HA 4.780 -57 K HB2 1.670 -57 K HB3 1.670 -58 E H 7.790 -58 E N 116.210 -58 E CA 55.430 -58 E CB 33.630 -58 E C 171.580 -58 E HA 5.220 -58 E HB2 1.920 -58 E HB3 1.920 -59 I H 9.180 -59 I N 123.310 -59 I CA 58.330 -59 I CB 42.330 -59 I C 172.880 -59 I HA 5.520 -59 I HB 1.070 -60 I H 8.800 -60 I N 123.110 -60 I CA 59.230 -60 I CB 43.030 -60 I C 174.080 -60 I HA 5.150 -60 I HB 1.540 -61 N H 8.370 -61 N N 125.610 -61 N CA 53.130 -61 N CB 38.230 -61 N C 176.780 -61 N HA 4.550 -61 N HB2 3.120 -61 N HB3 3.120 -62 V H 7.840 -62 V N 119.610 -62 V CA 59.830 -62 V CB 30.230 -62 V C 176.580 -62 V HA 4.520 -62 V HB 2.200 -63 G H 9.760 -63 G N 116.410 -63 G CA 47.130 -63 G HA2 4.520 -63 G HA3 3.420 -64 H H 6.860 -64 H N 113.710 -64 H CA 54.630 -64 H CB 31.030 -64 H C 174.280 -64 H HA 4.620 -65 S H 6.740 -65 S N 110.710 -65 S CA 56.330 -65 S CB 62.830 -65 S C 174.280 -65 S HA 4.310 -66 F H 7.870 -66 F N 113.910 -66 F CA 55.830 -66 F CB 42.430 -66 F C 172.880 -66 F HA 5.500 -66 F HB2 2.730 -66 F HB3 2.730 -67 H H 9.120 -67 H N 121.110 -67 H CA 52.230 -67 H CB 35.230 -67 H C 173.880 -67 H HA 5.030 -67 H HB2 2.880 -67 H HB3 2.880 -68 V H 8.040 -68 V N 121.110 -68 V CA 61.430 -68 V CB 30.430 -68 V C 174.880 -68 V HA 4.550 -68 V HB 0.340 -69 N H 8.880 -69 N N 123.710 -69 N CA 52.330 -69 N CB 41.530 -69 N C 175.180 -69 N HA 5.760 -69 N HB2 3.000 -69 N HB3 2.660 -70 F H 8.220 -70 F N 119.610 -70 F CA 56.430 -70 F CB 41.830 -70 F C 176.080 -70 F HA 4.930 -70 F HB2 2.480 -70 F HB3 2.480 -71 E H 9.770 -71 E N 122.910 -71 E CA 57.730 -71 E CB 30.830 -71 E C 177.980 -71 E HA 4.390 -71 E HB2 2.230 -71 E HB3 2.230 -72 D H 8.970 -72 D N 128.510 -72 D CA 53.530 -72 D CB 40.730 -72 D C 175.680 -72 D HA 5.080 -73 N H 8.180 -73 N N 117.610 -73 N CA 54.130 -73 N CB 39.130 -73 N C 174.280 -73 N HA 4.840 -73 N HB2 2.900 -73 N HB3 2.900 -74 D H 8.140 -74 D N 119.610 -74 D CA 52.830 -74 D CB 41.530 -74 D C 175.380 -74 D HA 4.490 -75 N H 8.200 -75 N N 116.610 -75 N CA 52.130 -75 N CB 37.530 -75 N C 174.180 -75 N HA 4.770 -76 R H 7.530 -76 R N 119.610 -76 R CA 60.430 -76 R CB 32.130 -76 R C 177.780 -76 R HA 4.000 -77 S H 9.910 -77 S N 117.210 -77 S CA 55.930 -77 S CB 65.630 -77 S C 173.680 -78 V H 8.520 -78 V N 117.510 -78 V CA 58.930 -78 V CB 37.730 -78 V C 173.180 -78 V HA 5.570 -78 V HB 1.930 -79 L H 8.940 -79 L N 124.810 -79 L CA 53.430 -79 L CB 45.730 -79 L C 173.880 -79 L HA 4.740 -80 K H 8.660 -80 K N 122.810 -80 K CA 54.630 -80 K CB 36.630 -80 K C 174.880 -80 K HA 4.710 -80 K HB2 1.850 -80 K HB3 1.660 -81 G H 8.700 -81 G N 106.010 -81 G CA 43.930 -81 G C 174.080 -81 G HA2 4.470 -81 G HA3 3.490 -82 G H 6.990 -82 G N 109.610 -82 G CA 44.630 -82 G HA2 4.450 -82 G HA3 3.450 -83 P CA 62.730 -83 P CB 32.130 -83 P C 175.480 -83 P HA 4.570 -83 P HB2 1.890 -83 P HB3 1.650 -84 F H 7.700 -84 F N 121.110 -84 F CA 57.630 -84 F CB 39.930 -84 F C 176.180 -84 F HA 4.880 -84 F HB2 3.630 -84 F HB3 3.300 -85 S H 9.110 -85 S N 118.310 -85 S CA 59.130 -85 S CB 64.030 -85 S C 173.680 -85 S HA 4.570 -85 S HB2 3.870 -85 S HB3 3.870 -86 D H 7.640 -86 D N 122.410 -86 D CA 53.430 -86 D CB 44.030 -86 D C 174.680 -86 D HA 4.810 -86 D HB2 2.630 -86 D HB3 2.280 -87 S H 7.710 -87 S N 114.010 -87 S CA 57.730 -87 S CB 64.530 -87 S C 172.780 -87 S HA 4.840 -87 S HB2 3.580 -87 S HB3 3.580 -88 Y H 8.670 -88 Y N 121.110 -88 Y CA 56.230 -88 Y CB 41.430 -88 Y C 174.680 -88 Y HA 4.720 -88 Y HB2 2.270 -88 Y HB3 2.270 -89 R H 9.040 -89 R N 123.510 -89 R CA 55.530 -89 R CB 32.530 -89 R C 176.680 -89 R HA 4.710 -90 L H 8.060 -90 L N 128.610 -90 L CA 56.230 -90 L CB 41.930 -90 L C 175.880 -90 L HA 3.920 -91 F H 8.820 -91 F N 118.310 -91 F CA 57.830 -91 F CB 41.930 -91 F C 174.580 -91 F HA 5.490 -91 F HB2 3.690 -91 F HB3 3.250 -92 Q H 6.990 -92 Q N 122.110 -92 Q CA 56.030 -92 Q CB 35.830 -92 Q C 174.580 -92 Q HA 5.990 -93 F H 8.960 -93 F N 117.110 -93 F CA 57.130 -93 F CB 44.030 -93 F C 172.180 -93 F HA 5.640 -93 F HB2 3.420 -93 F HB3 2.670 -94 H H 8.800 -94 H N 115.010 -94 H CA 55.330 -94 H CB 32.030 -94 H C 170.580 -94 H HA 4.330 -95 F H 9.800 -95 F N 117.510 -95 F CA 55.930 -95 F CB 42.830 -95 F C 175.080 -95 F HA 5.680 -96 H H 9.370 -96 H N 116.610 -96 H CA 53.730 -96 H CB 32.330 -96 H C 172.780 -96 H HA 5.020 -96 H HB2 2.570 -96 H HB3 2.570 -97 W H 8.990 -97 W N 118.510 -97 W CA 57.430 -97 W CB 30.630 -97 W C 173.080 -97 W HA 5.090 -97 W HB2 3.390 -97 W HB3 3.390 -98 G H 9.100 -98 G N 108.110 -98 G CA 43.030 -98 G C 173.980 -98 G HA2 5.090 -98 G HA3 4.270 -99 S H 8.830 -99 S N 115.110 -99 S CA 61.130 -99 S CB 63.430 -99 S C 174.480 -99 S HA 4.520 -99 S HB2 3.870 -99 S HB3 3.870 -100 T H 7.970 -100 T N 109.210 -100 T CA 58.830 -100 T CB 71.630 -100 T C 176.180 -100 T HA 4.610 -101 N H 9.140 -101 N N 119.110 -101 N CA 54.830 -101 N CB 37.530 -101 N C 175.480 -101 N HA 4.370 -102 E H 8.150 -102 E N 117.110 -102 E CA 58.530 -102 E CB 29.730 -102 E C 176.080 -102 E HA 4.000 -102 E HB2 1.770 -102 E HB3 1.770 -103 H H 7.050 -103 H N 113.910 -103 H CA 53.930 -103 H CB 31.630 -103 H C 173.080 -103 H HA 4.920 -103 H HB2 3.050 -103 H HB3 3.050 -104 G H 9.180 -104 G N 111.810 -104 G CA 46.730 -104 G C 171.380 -104 G HA2 4.100 -104 G HA3 4.100 -105 S H 7.400 -105 S N 110.910 -105 S CA 58.230 -105 S CB 63.730 -105 S C 171.880 -105 S HA 4.110 -106 E H 8.370 -106 E N 118.010 -106 E CA 58.630 -106 E CB 30.130 -106 E C 176.880 -106 E HA 4.410 -107 H H 10.800 -107 H N 118.810 -107 H CA 60.330 -107 H CB 28.630 -107 H C 173.480 -107 H HA 4.090 -108 T H 7.490 -108 T N 110.010 -108 T CA 59.630 -108 T CB 71.130 -108 T HA 4.760 -108 T HB 3.780 -109 V H 7.650 -109 V N 118.110 -109 V CA 61.230 -109 V CB 34.230 -109 V C 177.280 -109 V HA 4.630 -109 V HB 2.060 -110 D H 10.000 -110 D N 131.310 -110 D CA 56.530 -110 D CB 39.330 -110 D C 176.180 -110 D HA 4.360 -110 D HB2 3.010 -110 D HB3 2.730 -111 G H 10.400 -111 G N 107.710 -111 G CA 45.030 -111 G C 174.180 -111 G HA2 3.990 -111 G HA3 3.270 -112 V H 8.160 -112 V N 124.310 -112 V CA 63.530 -112 V CB 31.930 -112 V C 174.880 -112 V HA 3.780 -112 V HB 2.330 -113 K H 8.220 -113 K N 126.610 -113 K CA 55.930 -113 K CB 33.530 -113 K C 176.180 -113 K HA 4.260 -114 Y H 8.170 -114 Y N 123.210 -114 Y CA 57.530 -114 Y CB 38.530 -114 Y C 175.780 -114 Y HA 4.970 -115 S H 8.550 -115 S N 118.910 -115 S CA 62.530 -115 S CB 64.030 -115 S HA 4.580 -116 A H 8.490 -116 A N 119.110 -116 A CA 52.030 -116 A CB 22.530 -116 A C 174.980 -116 A HA 4.700 -116 A HB 1.910 -117 E H 9.210 -117 E N 121.910 -117 E CA 56.230 -117 E CB 36.030 -117 E C 172.980 -117 E HA 5.300 -118 L H 9.510 -118 L N 130.310 -118 L CA 53.830 -118 L CB 43.930 -118 L C 174.780 -118 L HA 4.660 -118 L HB2 1.790 -118 L HB3 1.790 -119 H H 9.250 -119 H N 126.110 -119 H CA 52.530 -119 H CB 33.630 -119 H C 174.280 -119 H HA 4.940 -120 V H 9.320 -120 V N 123.010 -120 V CA 61.830 -120 V CB 32.430 -120 V C 174.480 -120 V HA 4.220 -120 V HB 2.100 -121 A H 9.110 -121 A N 131.910 -121 A CA 52.630 -121 A CB 23.030 -121 A C 174.580 -121 A HA 4.800 -121 A HB 0.830 -122 H H 8.450 -122 H N 118.810 -122 H CA 54.830 -122 H CB 34.330 -122 H C 174.980 -122 H HA 6.050 -123 W H 9.570 -123 W N 119.910 -123 W CA 54.830 -123 W CB 34.330 -123 W C 176.180 -123 W HA 6.300 -123 W HB2 3.150 -123 W HB3 3.150 -124 N H 9.150 -124 N N 118.710 -124 N CA 53.430 -124 N CB 37.430 -124 N C 173.180 -124 N HA 3.450 -124 N HB2 2.730 -124 N HB3 2.730 -125 S H 7.390 -125 S N 120.610 -125 S CA 57.930 -125 S CB 62.530 -125 S C 175.580 -125 S HA 4.650 -125 S HB2 3.640 -125 S HB3 1.950 -126 A H 7.820 -126 A N 126.010 -126 A CA 53.430 -126 A CB 19.030 -126 A C 179.280 -126 A HA 4.230 -126 A HB 1.400 -127 K H 6.590 -127 K N 114.610 -127 K CA 55.930 -127 K CB 34.630 -127 K C 175.780 -127 K HA 3.930 -127 K HB2 0.650 -127 K HB3 0.650 -128 Y H 7.280 -128 Y N 116.210 -128 Y CA 56.030 -128 Y CB 40.630 -128 Y C 175.580 -128 Y HA 5.060 -128 Y HB2 3.200 -128 Y HB3 2.970 -129 S H 8.970 -129 S N 112.910 -129 S CA 59.230 -129 S CB 64.630 -129 S C 174.080 -129 S HA 4.610 -129 S HB2 3.990 -129 S HB3 3.990 -130 S H 7.210 -130 S N 114.010 -130 S CA 56.830 -130 S CB 65.530 -130 S C 171.980 -130 S HA 3.850 -131 L H 7.530 -131 L N 123.010 -131 L CA 56.930 -131 L CB 39.930 -131 L C 176.880 -131 L HA 2.500 -131 L HB2 0.960 -131 L HB3 0.960 -132 A H 7.520 -132 A N 117.110 -132 A CA 54.530 -132 A CB 17.830 -132 A C 180.080 -132 A HA 3.640 -132 A HB 1.150 -133 E H 7.240 -133 E N 117.110 -133 E CA 58.230 -133 E CB 30.830 -133 E C 176.980 -133 E HA 3.760 -133 E HB2 1.920 -133 E HB3 1.920 -134 A H 7.520 -134 A N 120.010 -134 A CA 54.330 -134 A CB 20.330 -134 A C 179.880 -134 A HA 3.090 -134 A HB 1.490 -135 A H 8.020 -135 A N 114.410 -135 A CA 55.630 -135 A CB 17.830 -135 A C 175.680 -135 A HA 3.620 -135 A HB 1.270 -136 S H 6.850 -136 S N 104.410 -136 S CA 56.530 -136 S CB 63.330 -136 S C 174.980 -136 S HA 3.690 -136 S HB2 3.460 -136 S HB3 2.630 -137 K H 7.500 -137 K N 124.310 -137 K CA 53.530 -137 K CB 33.330 -137 K C 177.880 -137 K HA 4.390 -137 K HB2 1.660 -137 K HB3 1.660 -138 A H 8.630 -138 A N 123.410 -138 A CA 55.530 -138 A CB 18.830 -138 A C 177.880 -138 A HA 4.310 -138 A HB 1.490 -139 D H 8.160 -139 D N 113.410 -139 D CA 52.430 -139 D CB 39.530 -139 D C 179.380 -139 D HA 5.070 -139 D HB2 3.140 -139 D HB3 2.610 -140 G H 8.520 -140 G N 109.310 -140 G CA 48.730 -140 G C 174.980 -140 G HA2 4.920 -140 G HA3 3.930 -141 L H 8.660 -141 L N 116.110 -141 L CA 53.430 -141 L CB 46.030 -141 L C 176.580 -141 L HA 5.860 -142 A H 8.530 -142 A N 123.510 -142 A CA 50.830 -142 A CB 23.230 -142 A C 177.080 -142 A HA 4.940 -142 A HB 0.080 -143 V H 7.440 -143 V N 125.210 -143 V CA 59.730 -143 V CB 33.130 -143 V C 173.880 -143 V HA 4.890 -143 V HB 0.070 -144 I H 8.900 -144 I N 126.210 -144 I CA 59.730 -144 I CB 40.130 -144 I C 175.780 -144 I HA 5.200 -144 I HB 1.700 -145 G H 10.230 -145 G N 116.110 -145 G CA 43.930 -145 G C 171.880 -145 G HA2 6.170 -145 G HA3 3.580 -146 V H 9.590 -146 V N 124.810 -146 V CA 60.230 -146 V CB 34.630 -146 V C 175.480 -146 V HA 4.780 -146 V HB 2.130 -147 L H 10.400 -147 L N 131.310 -147 L CA 55.330 -147 L CB 41.130 -147 L C 175.980 -147 L HA 4.390 -147 L HB2 1.350 -147 L HB3 0.680 -148 M H 8.190 -148 M N 117.710 -148 M CA 54.030 -148 M CB 34.730 -148 M C 174.880 -148 M HA 5.440 -148 M HB2 1.800 -148 M HB3 1.800 -149 K H 9.300 -149 K N 126.210 -149 K CA 54.030 -149 K CB 36.530 -149 K C 176.080 -149 K HA 5.140 -149 K HB2 2.000 -149 K HB3 1.760 -150 V H 8.190 -150 V N 126.010 -150 V CA 61.530 -150 V CB 31.230 -150 V C 176.380 -150 V HA 4.910 -150 V HB 2.030 -151 G H 8.510 -151 G N 116.410 -151 G CA 46.730 -151 G C 172.880 -151 G HA2 3.910 -151 G HA3 3.910 -152 E H 8.690 -152 E N 128.210 -152 E CA 56.330 -152 E CB 30.130 -152 E C 175.880 -152 E HA 4.160 -152 E HB2 1.950 -152 E HB3 1.950 -153 A H 8.490 -153 A N 122.810 -153 A CA 52.830 -153 A CB 18.430 -153 A C 176.980 -153 A HA 3.810 -153 A HB 1.220 -154 N H 8.760 -154 N N 120.110 -154 N CA 52.830 -154 N CB 39.830 -155 P CA 64.430 -155 P CB 32.230 -155 P C 179.380 -155 P HA 4.580 -155 P HB2 2.410 -155 P HB3 2.410 -156 K H 8.050 -156 K N 117.110 -156 K CA 57.430 -156 K CB 31.330 -156 K C 178.580 -156 K HA 4.270 -156 K HB2 2.050 -156 K HB3 1.900 -157 L H 7.230 -157 L N 115.310 -157 L CA 54.630 -157 L CB 43.430 -157 L C 178.280 -157 L HA 4.310 -157 L HB2 1.650 -157 L HB3 1.650 -158 Q H 7.460 -158 Q N 120.210 -158 Q CA 59.930 -158 Q CB 28.930 -158 Q C 176.280 -158 Q HA 3.580 -159 K H 8.650 -159 K N 116.310 -159 K CA 59.930 -159 K CB 33.030 -159 K C 179.980 -159 K HA 4.130 -159 K HB2 2.060 -159 K HB3 1.760 -160 V H 7.150 -160 V N 115.710 -160 V CA 65.630 -160 V CB 31.930 -160 V C 176.280 -160 V HA 3.500 -160 V HB 2.350 -161 L H 7.480 -161 L N 116.810 -161 L CA 57.330 -161 L CB 40.130 -161 L C 180.480 -161 L HA 3.680 -162 D H 8.710 -162 D N 119.210 -162 D CA 56.830 -162 D CB 40.530 -162 D C 178.080 -162 D HA 4.320 -162 D HB2 2.650 -162 D HB3 2.650 -163 A H 7.300 -163 A N 121.310 -163 A CA 53.230 -163 A CB 19.630 -163 A C 178.680 -163 A HA 4.300 -163 A HB 1.630 -164 L H 7.240 -164 L N 114.310 -164 L CA 56.830 -164 L CB 40.030 -164 L C 179.580 -164 L HA 3.660 -164 L HB2 1.660 -164 L HB3 1.140 -165 Q H 7.390 -165 Q N 114.610 -165 Q CA 57.630 -165 Q CB 27.830 -165 Q C 176.780 -165 Q HA 3.890 -165 Q HB2 2.080 -165 Q HB3 2.080 -166 A H 7.400 -166 A N 119.110 -166 A CA 52.530 -166 A CB 20.130 -166 A C 178.280 -166 A HA 4.400 -166 A HB 1.450 -167 I H 7.280 -167 I N 112.510 -167 I CA 58.730 -167 I CB 38.430 -167 I HA 4.750 -167 I HG12 1.780 -167 I HG13 1.460 -168 K H 7.600 -168 K N 117.110 -168 K CA 60.430 -168 K CB 33.730 -168 K C 175.280 -168 K HA 3.850 -168 K HB2 1.820 -168 K HB3 1.820 -169 T H 6.390 -169 T N 97.910 -169 T CA 58.330 -169 T CB 71.030 -169 T HA 4.730 -170 K H 7.290 -170 K N 120.810 -170 K CA 58.330 -170 K CB 32.030 -170 K C 177.780 -170 K HA 3.570 -171 G H 8.720 -171 G N 116.510 -171 G CA 44.330 -171 G C 174.980 -171 G HA2 4.400 -171 G HA3 3.610 -172 K H 7.840 -172 K N 120.110 -172 K CA 56.630 -172 K CB 33.230 -172 K C 174.380 -172 K HA 4.400 -172 K HB2 1.990 -172 K HB3 1.990 -173 R H 8.290 -173 R N 118.110 -173 R CA 53.630 -173 R CB 34.630 -173 R C 174.780 -173 R HA 5.420 -173 R HB2 1.730 -173 R HB3 1.600 -174 A H 9.070 -174 A N 125.110 -174 A CA 49.830 -174 A CB 20.830 -174 A C 173.480 -174 A HA 4.930 -174 A HB 1.240 -175 P CA 63.030 -175 P CB 32.030 -175 P C 175.880 -175 P HA 4.550 -175 P HB2 2.370 -175 P HB3 1.900 -176 F H 7.600 -176 F N 127.310 -176 F CA 58.430 -176 F CB 40.630 -176 F C 171.680 -176 F HA 4.340 -176 F HB2 2.670 -176 F HB3 2.540 -177 T H 7.400 -177 T N 110.810 -177 T CA 58.630 -177 T CB 72.030 -177 T C 174.880 -177 T HA 4.610 -177 T HB 4.240 -178 N H 9.090 -178 N N 116.710 -178 N CA 53.730 -178 N CB 37.030 -178 N C 173.780 -178 N HA 4.130 -178 N HB2 2.960 -178 N HB3 2.570 -179 F H 7.670 -179 F N 119.810 -179 F CA 58.030 -179 F CB 44.130 -179 F C 171.980 -179 F HA 4.700 -179 F HB2 2.610 -179 F HB3 2.610 -180 D H 8.150 -180 D N 125.710 -180 D CA 48.830 -180 D CB 42.230 -180 D C 175.480 -180 D HA 5.000 -181 P CA 64.030 -181 P CB 31.330 -181 P C 177.080 -181 P HA 4.110 -182 S H 9.400 -182 S N 117.110 -182 S CA 61.830 -182 S C 177.280 -182 S HA 4.080 -182 S HB2 3.850 -182 S HB3 3.850 -183 T H 7.480 -183 T N 113.410 -183 T CA 63.730 -183 T CB 70.030 -183 T C 174.980 -183 T HA 4.160 -184 L H 7.230 -184 L N 118.810 -184 L CA 54.430 -184 L CB 42.930 -184 L C 175.780 -184 L HA 4.390 -184 L HB2 1.710 -184 L HB3 1.440 -185 L H 6.760 -185 L N 114.110 -185 L CA 52.930 -185 L CB 39.730 -185 L C 174.980 -185 L HA 4.320 -185 L HB2 1.800 -185 L HB3 1.440 -186 P CA 62.230 -186 P CB 32.230 -186 P C 174.780 -186 P HA 4.460 -186 P HB2 2.230 -186 P HB3 2.080 -187 S H 8.150 -187 S N 112.610 -187 S CA 60.830 -187 S CB 63.130 -187 S C 174.880 -187 S HA 4.080 -187 S HB2 3.910 -187 S HB3 3.910 -188 S H 7.420 -188 S N 113.610 -188 S CA 56.330 -188 S CB 64.230 -188 S C 175.380 -188 S HA 4.580 -188 S HB2 3.720 -188 S HB3 3.720 -189 L H 8.670 -189 L N 125.710 -189 L CA 53.630 -189 L CB 40.530 -189 L C 176.980 -189 L HA 4.600 -190 D H 7.280 -190 D N 121.310 -190 D CA 56.230 -190 D CB 40.430 -190 D C 177.180 -190 D HA 4.320 -190 D HB2 1.950 -190 D HB3 1.950 -191 F H 8.700 -191 F N 118.910 -191 F CA 56.830 -191 F CB 43.030 -191 F C 172.280 -191 F HA 5.500 -192 W H 9.500 -192 W N 117.610 -192 W CA 57.330 -192 W CB 31.530 -192 W C 177.380 -192 W HA 5.830 -192 W HB2 3.090 -192 W HB3 3.090 -193 T H 9.780 -193 T N 115.810 -193 T CA 58.230 -193 T CB 70.630 -193 T C 170.980 -193 T HA 6.130 -193 T HB 4.270 -194 Y H 7.960 -194 Y N 126.910 -194 Y CA 55.930 -194 Y CB 39.930 -194 Y C 170.780 -194 Y HA 5.270 -195 P CA 62.030 -195 P CB 31.430 -195 P C 173.180 -195 P HA 4.980 -195 P HB2 2.210 -195 P HB3 2.210 -196 G H 9.530 -196 G N 111.310 -196 G CA 46.330 -196 G HA2 4.590 -196 G HA3 3.680 -197 S H 8.500 -197 S N 119.110 -197 S CA 56.730 -197 S CB 70.830 -197 S C 175.980 -197 S HA 5.860 -198 L H 7.780 -198 L N 117.710 -198 L CA 55.030 -198 L CB 43.730 -198 L C 180.380 -198 L HA 4.550 -198 L HB2 1.190 -198 L HB3 1.190 -199 T H 8.550 -199 T N 111.410 -199 T CA 61.530 -199 T CB 67.830 -199 T C 173.180 -199 T HA 4.280 -199 T HB 4.550 -200 H H 6.700 -200 H N 115.610 -200 H CA 51.930 -200 H CB 28.830 -200 H C 171.280 -200 H HA 4.200 -202 P CA 64.130 -202 P CB 31.630 -203 L H 8.140 -203 L N 117.310 -203 L CA 57.130 -203 L CB 37.430 -203 L C 173.280 -203 L HA 3.400 -203 L HB2 1.920 -203 L HB3 1.920 -204 Y H 5.640 -204 Y N 110.310 -204 Y CA 56.230 -204 Y CB 38.730 -204 Y C 178.080 -204 Y HA 4.360 -204 Y HB2 3.030 -204 Y HB3 3.030 -205 E H 8.750 -205 E N 124.610 -205 E CA 55.730 -205 E CB 26.330 -205 E C 177.380 -205 E HA 4.490 -206 S H 7.740 -206 S N 114.510 -206 S CA 56.030 -206 S CB 66.930 -206 S C 173.480 -206 S HA 4.920 -207 V H 7.440 -207 V N 119.210 -207 V CA 61.730 -207 V CB 35.630 -207 V C 175.980 -207 V HA 4.020 -207 V HB 1.190 -208 T H 8.070 -208 T N 124.810 -208 T CA 63.330 -208 T CB 68.230 -208 T C 173.380 -208 T HA 4.290 -208 T HB 4.050 -209 W H 8.100 -209 W N 128.810 -209 W CA 58.230 -209 W CB 31.630 -209 W C 176.880 -209 W HA 4.410 -210 I H 9.050 -210 I N 126.310 -210 I CA 58.230 -210 I CB 38.230 -210 I C 173.980 -210 I HA 4.810 -210 I HB 1.980 -211 I H 10.070 -211 I N 127.010 -211 I CA 56.930 -211 I CB 37.130 -211 I C 176.780 -211 I HA 5.240 -211 I HB 2.500 -212 C H 8.660 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S HB3 3.610 -220 S H 9.360 -220 S N 116.810 -220 S CA 56.430 -220 S CB 66.030 -220 S C 174.280 -220 S HA 4.830 -220 S HB2 3.830 -220 S HB3 3.570 -221 E H 8.670 -221 E N 120.510 -221 E CA 59.930 -221 E CB 28.730 -221 E C 179.080 -221 E HA 3.960 -221 E HB2 1.910 -221 E HB3 1.910 -222 Q H 7.530 -222 Q N 120.510 -222 Q CA 59.430 -222 Q CB 28.730 -222 Q C 177.480 -222 Q HA 3.750 -223 L H 7.650 -223 L N 117.610 -223 L CA 57.630 -223 L CB 41.530 -223 L C 178.980 -223 L HA 3.330 -224 A H 7.670 -224 A N 117.510 -224 A CA 54.530 -224 A CB 17.830 -224 A C 180.380 -224 A HA 3.850 -224 A HB 1.380 -225 Q H 7.180 -225 Q N 116.610 -225 Q CA 59.030 -225 Q CB 28.230 -225 Q C 179.480 -225 Q HA 3.800 -225 Q HB2 2.040 -225 Q HB3 1.830 -226 F H 6.800 -226 F N 120.110 -226 F CA 57.830 -226 F CB 34.130 -226 F C 175.380 -226 F HA 3.800 -226 F HB2 2.060 -226 F HB3 2.060 -227 R H 6.390 -227 R N 109.310 -227 R CA 56.530 -227 R CB 30.330 -227 R C 176.280 -227 R HA 4.400 -227 R HB2 1.870 -227 R HB3 1.630 -228 S H 7.100 -228 S N 111.910 -228 S CA 58.930 -228 S CB 63.830 -228 S C 175.480 -228 S HA 4.350 -228 S HB2 3.880 -228 S HB3 3.880 -229 L H 7.150 -229 L N 123.210 -229 L CA 55.530 -229 L CB 42.830 -229 L C 175.180 -229 L HA 4.170 -229 L HB2 2.400 -229 L HB3 2.400 -230 L H 8.460 -230 L N 119.110 -230 L CA 53.930 -230 L CB 41.430 -230 L C 176.380 -230 L HA 4.950 -230 L HB2 1.910 -230 L HB3 1.910 -231 S H 9.060 -231 S N 113.710 -231 S CA 58.630 -231 S CB 66.130 -231 S C 174.280 -231 S HA 4.840 -231 S HB2 3.810 -231 S HB3 3.810 -232 N H 8.180 -232 N N 115.710 -232 N CA 51.930 -232 N CB 42.130 -232 N C 175.280 -232 N HA 4.770 -232 N HB2 2.490 -232 N HB3 2.490 -233 V H 8.680 -233 V N 116.110 -233 V CA 61.530 -233 V CB 33.130 -233 V C 177.280 -233 V HA 4.220 -233 V HB 2.110 -234 E H 8.410 -234 E N 126.410 -234 E CA 58.530 -234 E CB 29.530 -234 E C 176.480 -234 E HA 3.960 -234 E HB2 2.050 -234 E HB3 2.050 -235 G H 9.040 -235 G N 116.410 -235 G CA 45.130 -235 G C 174.280 -235 G HA2 4.390 -235 G HA3 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0.861632878412 E -107 0.882604505457 H -108 0.881445868344 T -109 0.874052518064 V -110 0.859454882878 D -111 0.79993785118 G -112 0.735672541726 V -113 0.697714650603 K -114 0.732604814986 Y -115 0.80625112289 S -116 0.875556702 A -117 0.897267229123 E -118 0.883967792767 L -119 0.863981491366 H -120 0.853646834568 V -121 0.872604624094 A -122 0.898837423795 H -123 0.913954471957 W -124 0.887575955216 N -125 0.841633517524 S -126 0.813124835899 A -127 0.806708342513 K -128 0.829564121182 Y -129 0.853387698502 S -130 0.885921856414 S -131 0.90492240099 L -132 0.913548710145 A -133 0.913761722473 E -134 0.917791469266 A -135 0.913694901416 A -136 0.891082756168 S -137 0.859883731086 K -138 0.84418717994 A -139 0.857652379902 D -140 0.87747367444 G -141 0.899466973534 L -142 0.901894236509 A -143 0.914685229431 V -144 0.916227447205 I -145 0.919312478113 G -146 0.904827271004 V -147 0.891287150372 L -148 0.883316985961 M -149 0.864831772209 K -150 0.822649895861 V -151 0.76189920825 G -152 0.738923123543 E -153 0.744561552699 A -154 0.774874915318 N -155 0.783809798981 P -156 0.801612040217 K -157 0.828745216005 L -158 0.869266722649 Q -159 0.895406361948 K -160 0.906735473319 V -161 0.902800003121 L -162 0.89017174375 D -163 0.870408626685 A -164 0.862078432635 L -165 0.858131910109 Q -166 0.869657266476 A -167 0.888825501877 I -168 0.907430519418 K -169 0.908347600536 T -170 0.87288184804 K -171 0.850136631811 G -172 0.839339634265 K -173 0.853033833334 R -174 0.853235002828 A -175 0.852937056077 P -176 0.856918184687 F -177 0.858038098933 T -178 0.857429253265 N -179 0.837862503665 F -180 0.838317112408 D -181 0.820019802777 P -182 0.823169654923 S -183 0.795158582766 T -184 0.798906868382 L -185 0.796644165111 L -186 0.817178915525 P -187 0.814311020826 S -188 0.82467352569 S -189 0.844258664824 L -190 0.882438126268 D -191 0.912866576159 F -192 0.92830635545 W -193 0.935612470153 T -194 0.922674079408 Y -195 0.916733624236 P -196 0.904231448547 G -197 0.88937857077 S -198 0.856043319351 L -199 0.837525900525 T -200 0.846019809408 H -210 0.923585291263 I -219 0.901571449382 S -229 0.767112641546 L -244 0.80604471715 N - -pH -6.20 diff --git a/train_model/shifts/R008_bmr4354.tab b/train_model/shifts/R008_bmr4354.tab deleted file mode 100644 index 006e17d..0000000 --- a/train_model/shifts/R008_bmr4354.tab +++ /dev/null @@ -1,2147 +0,0 @@ -DATA SEQUENCE KTEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIYNKDLLPNPKTWEEIPALDKELKAKGKSALMFNLQEPYFTWPLIAADGGYAFKYENGKYDIKDVGVDNAGAKAGLTFLVDLIKNKHMNADTDYSIAEAAFNKGETAMTINGWYGVTVLPTFKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVALKSYEEELAKDPRIAATMENAQKGEIMPNIPQMSAFWYAVRTAVINAASGRQTVDEALKDAQTRITK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 K CA 56.430 -1 K CB 32.850 -1 K C 176.570 -2 T N 116.830 -2 T H 8.200 -2 T CA 62.190 -2 T CB 69.760 -2 T C 174.470 -3 E N 123.200 -3 E H 8.520 -3 E CA 56.290 -3 E CB 30.940 -3 E C 176.160 -4 E N 122.850 -4 E H 8.480 -4 E CA 56.840 -4 E CB 30.160 -4 E C 177.040 -5 G N 110.930 -5 G H 8.570 -5 G CA 45.860 -5 G C 172.380 -6 K N 119.850 -6 K H 7.710 -6 K CA 55.100 -6 K CB 35.080 -6 K C 173.640 -7 L N 119.230 -7 L H 8.380 -7 L CA 53.490 -7 L CB 46.210 -7 L CG 26.490 -7 L CD1 25.710 -7 L HD1 0.350 -7 L CD2 24.940 -7 L HD2 0.530 -7 L C 175.390 -8 V N 126.080 -8 V H 10.010 -8 V CA 61.930 -8 V CB 33.920 -8 V CG2 21.860 -8 V HG2 0.920 -8 V CG1 21.540 -8 V HG1 0.880 -8 V C 175.980 -9 I N 129.000 -9 I H 9.120 -9 I CA 60.080 -9 I CB 40.990 -9 I CG1 27.240 -9 I CD1 15.150 -9 I HD1 0.330 -9 I CG2 18.770 -9 I HG2 0.980 -9 I C 174.790 -10 W N 127.310 -10 W H 9.040 -10 W CA 54.320 -10 W CB 32.810 -10 W HE1 10.630 -10 W C 174.190 -11 I N 122.530 -11 I H 8.700 -11 I CA 59.990 -11 I CB 41.350 -11 I CG1 28.390 -11 I CD1 13.800 -11 I HD1 0.110 -11 I CG2 14.880 -11 I HG2 0.630 -11 I C 171.230 -12 N N 123.140 -12 N H 8.850 -12 N CA 54.520 -12 N CB 39.860 -12 N C 177.470 -13 G N 107.070 -13 G H 8.220 -13 G CA 46.530 -13 G C 173.320 -14 D N 117.300 -14 D H 7.920 -14 D CA 53.220 -14 D CB 39.790 -14 D C 176.250 -15 K N 119.190 -15 K H 7.560 -15 K CA 53.140 -15 K CB 32.960 -15 K C 177.570 -16 G N 108.500 -16 G H 8.730 -16 G CA 48.210 -16 G C 175.770 -17 Y N 121.050 -17 Y H 8.200 -17 Y CA 59.850 -17 Y CB 37.670 -17 Y C 177.240 -18 N N 123.990 -18 N H 8.100 -18 N CA 56.320 -18 N CB 37.520 -18 N C 179.110 -19 G N 112.140 -19 G H 8.930 -19 G CA 47.580 -19 G C 176.040 -20 L N 122.320 -20 L H 8.300 -20 L CA 57.730 -20 L CB 41.340 -20 L CG 26.970 -20 L CD1 25.430 -20 L HD1 0.870 -20 L CD2 27.460 -20 L HD2 0.640 -20 L C 178.830 -21 A N 121.620 -21 A H 8.070 -21 A CA 55.240 -21 A CB 17.450 -21 A C 180.710 -22 E N 120.980 -22 E H 7.790 -22 E CA 59.840 -22 E CB 28.590 -22 E C 180.240 -23 V N 123.560 -23 V H 7.810 -23 V CA 66.910 -23 V CB 31.600 -23 V CG2 24.140 -23 V HG2 1.260 -23 V CG1 22.960 -23 V HG1 0.820 -23 V C 179.550 -24 G N 107.270 -24 G H 8.700 -24 G CA 47.750 -24 G C 175.240 -25 K N 123.250 -25 K H 8.280 -25 K CA 59.400 -25 K CB 31.770 -25 K C 179.600 -26 K N 123.270 -26 K H 7.640 -26 K CA 59.800 -26 K CB 31.950 -26 K C 178.240 -27 F N 120.640 -27 F H 8.060 -27 F CA 61.520 -27 F CB 39.240 -27 F C 179.070 -28 E N 124.690 -28 E H 8.890 -28 E CA 59.210 -28 E CB 29.780 -28 E C 179.970 -29 K N 122.440 -29 K H 8.080 -29 K CA 59.400 -29 K CB 31.320 -29 K C 178.440 -30 D N 116.910 -30 D H 7.560 -30 D CA 56.610 -30 D CB 41.010 -30 D C 178.380 -31 T N 107.750 -31 T H 7.910 -31 T CA 62.860 -31 T CB 72.280 -31 T C 176.320 -32 G N 113.230 -32 G H 8.590 -32 G CA 45.520 -32 G C 173.570 -33 I N 124.760 -33 I H 7.740 -33 I CA 58.890 -33 I CB 35.770 -33 I CG1 25.700 -33 I CD1 10.890 -33 I HD1 0.580 -33 I CG2 16.680 -33 I HG2 0.630 -33 I C 173.830 -34 K N 125.140 -34 K H 7.700 -34 K CA 56.640 -34 K CB 32.790 -34 K C 175.740 -35 V N 125.320 -35 V H 8.460 -35 V CA 61.220 -35 V CB 33.310 -35 V CG2 23.120 -35 V HG2 0.780 -35 V CG1 21.430 -35 V HG1 0.360 -35 V C 175.830 -36 T N 125.670 -36 T H 9.120 -36 T CA 61.530 -36 T CB 71.010 -36 T C 172.710 -37 V N 127.910 -37 V H 8.860 -37 V CA 61.620 -37 V CB 32.630 -37 V CG2 21.320 -37 V HG2 0.770 -37 V CG1 23.490 -37 V HG1 0.950 -37 V C 175.380 -38 E N 127.500 -38 E H 9.610 -38 E CA 54.380 -38 E CB 33.140 -38 E C 173.550 -39 H N 115.810 -39 H H 8.300 -39 H CA 51.440 -39 H CB 28.630 -40 P CA 62.380 -40 P CB 30.740 -40 P C 176.800 -41 D N 121.700 -41 D H 8.200 -41 D CA 54.940 -41 D CB 41.090 -41 D C 176.520 -42 K N 119.860 -42 K H 8.750 -42 K CA 56.600 -42 K CB 29.430 -42 K C 178.490 -43 L N 120.550 -43 L H 7.410 -43 L CA 59.610 -43 L CB 40.820 -43 L CG 26.450 -43 L CD1 27.260 -43 L HD1 1.100 -43 L CD2 27.160 -43 L HD2 1.120 -43 L C 176.010 -44 E N 124.340 -44 E CA 57.180 -44 E CB 24.760 -44 E C 178.600 -45 E N 121.200 -45 E H 7.330 -45 E CA 56.670 -45 E CB 30.030 -45 E C 178.320 -46 K N 120.760 -46 K H 8.210 -46 K CA 58.560 -46 K CB 33.350 -46 K C 179.160 -47 F N 117.690 -47 F H 8.570 -47 F CA 63.510 -47 F CB 36.170 -48 P CA 65.590 -48 P CB 30.150 -48 P C 177.890 -49 Q N 115.190 -49 Q H 6.940 -49 Q CA 58.010 -49 Q CB 28.620 -49 Q C 178.410 -50 V N 110.720 -50 V H 7.570 -50 V CA 61.940 -50 V CB 32.640 -50 V CG2 20.370 -50 V HG2 0.860 -50 V CG1 21.770 -50 V HG1 0.960 -50 V C 178.180 -51 A N 125.470 -51 A H 8.070 -51 A CA 55.100 -51 A CB 17.810 -51 A C 179.930 -52 A N 118.120 -52 A H 7.710 -52 A CA 53.250 -52 A CB 18.220 -52 A C 178.540 -53 T N 106.880 -53 T H 7.250 -53 T CA 61.680 -53 T CB 70.090 -53 T C 175.360 -54 G N 109.570 -54 G H 7.840 -54 G CA 45.660 -54 G C 173.620 -55 D N 119.800 -55 D H 7.550 -55 D CA 53.580 -55 D CB 42.300 -55 D C 175.300 -56 G N 106.960 -56 G H 8.150 -56 G CA 44.160 -57 P CA 61.910 -57 P CB 30.680 -57 P C 175.050 -58 D N 118.450 -58 D H 8.710 -58 D CA 58.340 -58 D CB 43.760 -58 D C 175.650 -59 I N 115.020 -59 I H 7.620 -59 I CA 59.040 -59 I CB 42.650 -59 I CG1 27.250 -59 I CD1 14.460 -59 I HD1 0.740 -59 I CG2 18.890 -59 I HG2 0.810 -59 I C 173.760 -60 I N 124.870 -60 I H 8.880 -60 I CA 58.080 -60 I CB 41.400 -60 I CG1 28.770 -60 I CD1 15.270 -60 I HD1 0.410 -60 I CG2 13.980 -60 I HG2 0.040 -60 I C 172.940 -61 F N 126.580 -61 F H 8.630 -61 F CA 55.850 -61 F CB 42.100 -61 F C 176.690 -62 W N 121.840 -62 W H 9.170 -62 W CA 57.430 -62 W CB 31.740 -62 W C 173.660 -63 A N 126.710 -63 A H 6.390 -63 A CA 53.950 -63 A CB 18.770 -63 A C 179.750 -64 H N 116.730 -64 H H 8.100 -64 H CA 60.350 -64 H CB 30.220 -64 H C 178.400 -65 D N 119.780 -65 D H 7.710 -65 D CA 56.730 -65 D CB 39.120 -65 D C 177.780 -66 R N 117.630 -66 R H 7.010 -66 R CA 54.950 -66 R CB 29.890 -66 R C 177.490 -67 F N 117.090 -67 F H 7.640 -67 F CA 58.230 -67 F CB 36.570 -67 F C 177.970 -68 G N 107.960 -68 G H 7.340 -68 G CA 47.670 -68 G C 175.850 -69 G N 108.150 -69 G H 7.740 -69 G CA 47.000 -69 G C 177.310 -70 Y N 119.610 -70 Y H 6.880 -70 Y CA 57.150 -70 Y CB 35.820 -70 Y C 178.240 -71 A N 123.310 -71 A H 8.590 -71 A CA 54.390 -71 A CB 17.950 -71 A C 182.120 -72 Q N 123.060 -72 Q H 8.620 -72 Q CA 58.640 -72 Q CB 27.660 -72 Q C 177.780 -73 S N 112.560 -73 S H 7.320 -73 S CA 59.170 -73 S CB 64.100 -73 S C 173.750 -74 G N 109.870 -74 G H 8.040 -74 G CA 46.450 -74 G C 176.170 -75 L N 114.310 -75 L H 7.830 -75 L CA 55.700 -75 L CB 42.620 -75 L CG 26.230 -75 L CD1 26.370 -75 L HD1 0.640 -75 L CD2 21.340 -75 L HD2 0.520 -75 L C 177.700 -76 L N 116.580 -76 L H 7.430 -76 L CA 52.680 -76 L CB 43.540 -76 L CG 27.170 -76 L CD1 27.850 -76 L HD1 0.860 -76 L CD2 22.420 -76 L HD2 0.520 -76 L C 176.710 -77 A N 126.530 -77 A H 9.020 -77 A CA 51.090 -77 A CB 18.950 -77 A C 176.440 -78 E N 121.450 -78 E H 8.190 -78 E CA 56.400 -78 E CB 29.420 -78 E C 176.770 -79 I N 123.310 -79 I H 8.170 -79 I CA 59.740 -79 I CB 39.090 -79 I CG1 26.140 -79 I CD1 12.970 -79 I HD1 0.170 -79 I CG2 18.220 -79 I HG2 0.650 -79 I C 175.680 -80 T N 113.260 -80 T H 8.730 -80 T CA 57.900 -80 T CB 69.330 -81 P CA 62.440 -81 P CB 31.680 -81 P C 177.540 -82 D N 124.160 -82 D H 9.060 -82 D CA 53.610 -82 D CB 41.590 -83 K CA 59.860 -83 K CB 31.730 -83 K C 177.690 -84 A N 119.950 -84 A H 8.190 -84 A CA 54.870 -84 A CB 17.550 -84 A C 180.350 -85 F N 119.070 -85 F H 7.920 -85 F CA 62.370 -85 F CB 39.130 -85 F C 178.310 -86 Q N 117.690 -86 Q H 8.490 -86 Q CA 59.770 -86 Q CB 28.300 -86 Q C 180.070 -87 D N 117.420 -87 D H 8.060 -87 D CA 56.170 -87 D CB 40.940 -87 D C 176.520 -88 K N 117.710 -88 K H 7.790 -88 K CA 58.220 -88 K CB 31.980 -88 K C 176.800 -89 L N 120.570 -89 L H 7.650 -89 L CA 53.560 -89 L CB 42.620 -89 L CG 28.740 -89 L CD1 26.750 -89 L C 176.470 -89 L HD1 0.550 -89 L CD2 25.870 -89 L HD2 0.500 -90 Y N 117.550 -90 Y H 7.720 -90 Y CA 59.120 -90 Y CB 39.030 -91 P CA 66.860 -91 P CB 31.480 -91 P C 179.570 -92 F N 113.240 -92 F H 8.010 -92 F CA 59.350 -92 F CB 36.760 -92 F C 176.380 -93 T N 111.590 -93 T H 7.100 -93 T CA 64.790 -93 T CB 67.160 -93 T C 176.440 -94 W N 120.360 -94 W H 6.660 -94 W CA 58.600 -94 W CB 29.440 -94 W C 178.320 -95 D N 116.060 -95 D H 7.250 -95 D CA 57.310 -95 D CB 39.970 -95 D C 178.430 -96 A N 119.140 -96 A H 7.000 -96 A CA 53.740 -96 A CB 17.820 -96 A C 176.880 -97 V N 106.590 -97 V H 6.970 -97 V CA 59.790 -97 V CB 30.920 -97 V CG2 20.130 -97 V HG2 1.350 -97 V CG1 22.850 -97 V HG1 0.580 -97 V C 172.680 -98 R N 121.820 -98 R H 7.040 -98 R CA 54.930 -98 R CB 31.600 -98 R C 176.620 -99 Y N 127.300 -99 Y H 9.690 -99 Y CA 58.400 -99 Y CB 41.880 -100 N CA 53.900 -100 N CB 37.180 -100 N C 175.350 -101 G N 102.740 -101 G H 8.590 -101 G CA 45.620 -101 G C 173.960 -102 K N 121.730 -102 K H 7.760 -102 K CA 54.660 -102 K CB 34.710 -102 K C 175.260 -103 L N 123.910 -103 L H 8.950 -103 L CA 55.240 -103 L CB 42.250 -103 L CG 26.610 -103 L CD1 25.460 -103 L HD1 0.520 -103 L CD2 24.880 -103 L HD2 0.990 -103 L C 178.480 -104 I N 113.250 -104 I H 8.810 -104 I CA 59.750 -104 I CB 39.150 -104 I CG1 27.320 -104 I CD1 15.300 -104 I HD1 0.860 -104 I CG2 20.280 -104 I HG2 0.870 -104 I C 175.510 -105 A N 117.760 -105 A H 7.670 -105 A CA 52.120 -105 A CB 22.040 -105 A C 173.730 -106 Y N 114.270 -106 Y H 8.960 -106 Y CA 56.040 -106 Y CB 39.990 -107 P CA 62.410 -107 P CB 32.840 -107 P C 174.580 -108 I N 115.950 -108 I H 8.500 -108 I CA 60.980 -108 I CB 37.730 -108 I CG1 25.910 -108 I CD1 10.690 -108 I HD1 0.650 -108 I CG2 16.540 -108 I HG2 0.840 -108 I C 176.560 -109 A N 118.850 -109 A H 7.870 -109 A CA 50.720 -109 A CB 23.250 -109 A C 174.700 -110 V N 121.480 -110 V H 8.760 -110 V CA 62.010 -110 V CB 34.500 -110 V CG2 21.390 -110 V HG2 0.510 -110 V CG1 21.810 -110 V HG1 0.750 -110 V C 173.740 -111 E N 124.030 -111 E H 9.560 -111 E CA 55.020 -111 E CB 33.150 -111 E C 173.870 -112 A N 118.000 -112 A H 6.380 -112 A CA 50.930 -112 A CB 22.120 -112 A C 176.510 -113 L N 123.510 -113 L H 8.420 -113 L CA 55.190 -113 L CB 43.430 -113 L CG 25.710 -113 L CD1 27.500 -113 L HD1 0.710 -113 L CD2 24.270 -113 L HD2 0.850 -113 L C 173.560 -114 S N 108.530 -114 S H 7.460 -114 S CA 57.200 -114 S CB 67.330 -114 S C 171.960 -115 L N 122.630 -115 L H 7.280 -115 L CA 54.450 -115 L CB 43.710 -115 L CG 27.280 -115 L CD1 23.470 -115 L HD1 0.680 -115 L CD2 25.250 -115 L HD2 0.590 -115 L C 174.200 -116 I N 130.100 -116 I H 8.640 -116 I CA 60.110 -116 I CB 38.200 -116 I CG1 27.020 -116 I CD1 14.370 -116 I HD1 0.460 -116 I CG2 17.950 -116 I HG2 0.450 -116 I C 174.590 -117 Y N 122.270 -117 Y H 9.060 -117 Y CA 54.640 -117 Y CB 42.270 -117 Y C 172.900 -118 N N 121.680 -118 N H 9.300 -118 N CA 52.210 -118 N CB 37.770 -118 N C 175.720 -119 K N 126.000 -119 K H 8.790 -119 K CA 58.750 -119 K CB 32.600 -119 K C 177.640 -120 D N 116.150 -120 D H 8.150 -120 D CA 56.420 -120 D CB 40.450 -120 D C 177.600 -121 L N 118.310 -121 L H 7.110 -121 L CA 55.480 -121 L CB 44.060 -121 L CG 26.710 -121 L CD1 25.370 -121 L HD1 0.670 -121 L CD2 23.440 -121 L HD2 0.780 -121 L C 176.680 -122 L N 120.390 -122 L H 8.320 -122 L CA 51.770 -122 L CB 44.050 -122 L CG 26.700 -122 L CD1 26.260 -122 L HD1 0.940 -122 L CD2 27.420 -122 L HD2 0.940 -123 P CA 62.440 -123 P CB 31.680 -123 P C 177.540 -124 N N 124.160 -124 N H 9.060 -124 N CA 53.610 -124 N CB 41.590 -126 P CA 62.420 -126 P CB 31.220 -126 P C 176.050 -127 K N 119.010 -127 K H 8.120 -127 K CA 56.610 -127 K CB 33.210 -127 K C 177.370 -128 T N 109.220 -128 T H 7.860 -128 T CA 60.110 -128 T CB 71.870 -128 T C 174.550 -129 W N 124.350 -129 W H 10.150 -129 W CA 61.040 -129 W CB 28.580 -129 W C 179.870 -130 E N 118.530 -130 E H 10.570 -130 E CA 61.800 -130 E CB 28.200 -130 E C 178.590 -131 E N 117.180 -131 E H 7.590 -131 E CA 57.200 -131 E CB 31.270 -131 E C 176.950 -132 I N 122.090 -132 I H 8.190 -132 I CA 66.960 -132 I CB 34.090 -132 I CG1 30.220 -132 I CD1 13.050 -132 I HD1 0.560 -132 I CG2 16.760 -132 I HG2 0.790 -133 P CA 67.120 -133 P CB 30.500 -133 P C 177.670 -134 A N 118.610 -134 A H 7.800 -134 A CA 55.260 -134 A CB 17.940 -134 A C 181.200 -135 L N 120.550 -135 L H 7.600 -135 L CA 57.450 -135 L CB 42.000 -135 L CG 26.870 -135 L CD1 24.670 -135 L HD1 0.890 -135 L CD2 24.880 -135 L HD2 0.890 -135 L C 179.210 -136 D N 119.070 -136 D H 8.820 -136 D CA 59.050 -136 D CB 41.900 -136 D C 177.340 -137 K N 117.810 -137 K H 8.030 -137 K CA 60.400 -137 K CB 32.030 -137 K C 179.790 -138 E N 119.100 -138 E H 7.470 -138 E CA 59.260 -138 E CB 29.430 -138 E C 179.710 -139 L N 121.740 -139 L H 8.400 -139 L CA 58.020 -139 L CB 40.390 -139 L CG 27.880 -139 L CD1 26.560 -139 L HD1 0.790 -139 L CD2 23.650 -139 L HD2 0.850 -139 L C 180.620 -140 K N 124.630 -140 K H 9.250 -140 K CA 58.930 -140 K CB 31.910 -140 K C 181.550 -141 A N 122.540 -141 A H 7.250 -141 A CA 54.450 -141 A CB 17.810 -141 A C 178.590 -142 K N 116.310 -142 K H 7.640 -142 K CA 55.070 -142 K CB 32.380 -142 K C 176.710 -143 G N 108.280 -143 G H 7.870 -143 G CA 46.160 -143 G C 174.280 -144 K N 120.420 -144 K H 7.850 -144 K CA 53.380 -144 K CB 35.160 -144 K C 173.790 -145 S N 110.000 -145 S H 7.570 -145 S CA 56.690 -145 S CB 66.470 -145 S C 174.640 -146 A N 123.350 -146 A H 9.570 -146 A CA 55.720 -146 A CB 17.980 -146 A C 175.880 -147 L N 117.360 -147 L H 8.660 -147 L CA 54.460 -147 L CB 45.520 -147 L CG 28.070 -147 L CD1 23.130 -147 L HD1 0.690 -147 L CD2 28.250 -147 L HD2 0.940 -147 L C 175.040 -148 M N 122.120 -148 M H 8.180 -148 M CA 55.870 -148 M CB 37.850 -148 M C 174.260 -149 F N 120.620 -149 F H 8.570 -149 F CA 55.800 -149 F CB 41.470 -149 F C 171.550 -150 N N 116.400 -150 N H 8.650 -150 N CA 53.410 -150 N CB 37.280 -150 N C 172.570 -151 L N 123.580 -151 L H 7.300 -151 L CA 54.510 -151 L CB 41.900 -151 L CG 26.420 -151 L CD1 26.890 -151 L HD1 0.750 -151 L CD2 24.260 -151 L HD2 0.150 -151 L C 177.960 -152 Q N 113.560 -152 Q H 7.930 -152 Q CA 55.640 -152 Q CB 28.440 -152 Q C 176.060 -153 E N 114.250 -153 E H 6.450 -153 E CA 51.450 -153 E CB 33.100 -154 P CA 63.690 -154 P CB 32.100 -154 P C 176.880 -155 Y N 118.250 -155 Y H 7.930 -155 Y CA 62.560 -155 Y CB 40.190 -155 Y C 175.820 -156 F N 112.600 -156 F H 8.050 -156 F CA 60.670 -156 F CB 41.590 -156 F C 176.070 -157 T N 106.450 -157 T H 7.580 -157 T CA 63.000 -157 T CB 69.320 -157 T C 175.970 -158 W N 124.650 -158 W H 8.350 -158 W CA 60.770 -158 W CB 28.660 -159 P CA 65.910 -159 P CB 30.080 -159 P C 178.060 -160 L N 112.010 -160 L H 6.410 -160 L CA 56.010 -160 L CB 42.190 -160 L CG 26.250 -160 L CD1 20.200 -160 L HD1 -1.010 -160 L CD2 25.770 -160 L HD2 -0.290 -160 L C 176.740 -161 I N 119.940 -161 I H 6.950 -161 I CA 65.680 -161 I CB 37.420 -161 I CG1 28.550 -161 I CD1 13.780 -161 I HD1 0.760 -161 I CG2 16.680 -161 I HG2 0.480 -161 I C 175.590 -162 A N 115.660 -162 A H 7.980 -162 A CA 52.300 -162 A CB 18.410 -162 A C 179.570 -163 A N 121.250 -163 A H 6.640 -163 A CA 56.370 -163 A CB 19.710 -163 A C 178.220 -164 D N 115.450 -164 D H 9.550 -164 D CA 53.430 -164 D CB 42.410 -164 D C 176.590 -165 G N 104.160 -165 G H 7.470 -165 G CA 45.790 -165 G C 175.660 -166 G N 108.580 -166 G H 7.390 -166 G CA 45.430 -166 G C 172.130 -167 Y N 116.020 -167 Y H 8.260 -167 Y CA 57.640 -167 Y CB 39.150 -167 Y C 173.360 -168 A N 124.790 -168 A H 10.480 -168 A CA 53.220 -168 A CB 16.540 -168 A C 173.100 -169 F N 108.530 -169 F H 6.300 -169 F CA 55.680 -169 F CB 42.670 -169 F C 176.670 -170 K N 126.090 -170 K H 8.860 -170 K CA 57.100 -170 K CB 32.460 -170 K C 174.680 -171 Y N 130.290 -171 Y H 8.580 -171 Y CA 56.350 -171 Y CB 39.850 -171 Y C 174.860 -172 E N 127.260 -172 E H 8.220 -172 E CA 55.770 -172 E CB 32.530 -173 N CA 54.180 -173 N CB 37.320 -173 N C 175.400 -174 G N 102.530 -174 G H 7.450 -174 G CA 45.720 -174 G C 173.200 -175 K N 119.060 -175 K H 7.070 -175 K CA 54.600 -175 K CB 35.350 -175 K C 174.690 -176 Y N 120.410 -176 Y H 8.710 -176 Y CA 58.930 -176 Y CB 39.860 -176 Y C 176.230 -177 D N 124.380 -177 D H 9.000 -177 D CA 52.910 -177 D CB 41.320 -177 D C 177.440 -178 I N 117.470 -178 I H 7.710 -178 I CA 63.610 -178 I CB 36.860 -178 I CG1 25.570 -178 I CD1 14.560 -178 I HD1 0.860 -178 I CG2 18.180 -178 I HG2 0.620 -178 I C 175.790 -179 K N 116.600 -179 K H 8.280 -179 K CA 54.760 -179 K CB 31.990 -179 K C 176.470 -180 D N 123.760 -180 D H 7.750 -180 D CA 53.380 -180 D CB 40.980 -180 D C 173.010 -181 V N 123.330 -181 V H 7.460 -181 V CA 59.360 -181 V CB 35.140 -181 V CG2 23.230 -181 V HG2 0.700 -181 V CG1 22.230 -181 V HG1 0.820 -181 V C 176.860 -182 G N 121.220 -182 G H 7.060 -182 G CA 46.460 -182 G C 174.170 -183 V N 114.500 -183 V H 6.700 -183 V CA 63.410 -183 V CB 32.960 -183 V CG2 23.050 -183 V HG2 0.840 -183 V CG1 23.060 -183 V HG1 0.880 -183 V C 173.240 -184 D N 115.330 -184 D H 7.830 -184 D CA 51.660 -184 D CB 39.840 -184 D C 176.200 -185 N N 116.770 -185 N H 6.890 -185 N CA 51.670 -185 N CB 39.410 -186 A CA 55.520 -186 A CB 18.240 -186 A C 180.450 -187 G N 109.890 -187 G H 8.360 -187 G CA 47.350 -187 G C 175.980 -188 A N 128.170 -188 A H 8.050 -188 A CA 53.960 -188 A CB 18.350 -188 A C 180.770 -189 K N 115.710 -189 K H 7.970 -189 K CA 59.690 -189 K CB 31.880 -189 K C 180.280 -190 A N 125.170 -190 A H 8.210 -190 A CA 55.760 -190 A CB 17.880 -190 A C 181.270 -191 G N 108.050 -191 G H 8.210 -191 G CA 47.910 -191 G C 174.980 -192 L N 121.700 -192 L H 8.650 -192 L CA 57.270 -192 L CB 40.180 -192 L CG 26.950 -192 L CD1 24.890 -192 L HD1 1.080 -192 L CD2 25.940 -192 L HD2 0.850 -192 L C 178.360 -193 T N 116.930 -193 T H 8.530 -193 T CA 68.090 -193 T CB 68.650 -193 T C 175.190 -194 F N 122.560 -194 F H 7.640 -194 F CA 62.370 -194 F CB 39.190 -194 F C 177.420 -195 L N 120.040 -195 L H 7.710 -195 L CA 58.700 -195 L CB 41.290 -195 L CG 27.130 -195 L CD1 24.350 -195 L HD1 0.900 -195 L CD2 25.860 -195 L HD2 0.850 -195 L C 178.090 -196 V N 118.020 -196 V H 8.580 -196 V CA 67.300 -196 V CB 31.180 -196 V CG2 24.040 -196 V HG2 0.860 -196 V CG1 22.290 -196 V C 178.410 -196 V HG1 0.970 -197 D N 123.430 -197 D H 8.570 -197 D CA 58.050 -197 D CB 39.920 -197 D C 179.320 -198 L N 120.700 -198 L H 7.880 -198 L CA 58.550 -198 L CB 42.090 -198 L CG 26.040 -198 L CD1 26.240 -198 L HD1 1.020 -198 L CD2 24.040 -198 L HD2 0.810 -198 L C 179.080 -199 I N 120.490 -199 I H 7.430 -199 I CA 63.330 -199 I CB 38.300 -199 I CG1 28.610 -199 I CD1 14.880 -199 I HD1 0.750 -199 I CG2 17.680 -199 I HG2 0.990 -199 I C 181.050 -200 K N 124.990 -200 K H 9.380 -200 K CA 59.930 -200 K CB 32.140 -200 K C 178.770 -201 N N 114.430 -201 N H 7.990 -201 N CA 53.630 -201 N CB 38.700 -201 N C 173.200 -202 K N 111.950 -202 K H 7.920 -202 K CA 57.560 -202 K CB 27.340 -202 K C 175.760 -203 H N 116.740 -203 H H 8.350 -203 H CA 57.260 -203 H CB 28.550 -203 H C 175.580 -204 M N 114.600 -204 M H 7.460 -204 M CA 54.670 -204 M CB 37.410 -204 M C 173.170 -205 N N 119.090 -205 N H 8.690 -205 N CA 52.190 -205 N CB 40.270 -205 N C 176.130 -206 A N 125.490 -206 A H 9.060 -206 A CA 54.690 -206 A CB 18.290 -206 A C 176.340 -207 D N 113.310 -207 D H 8.160 -207 D CA 53.760 -207 D CB 39.930 -207 D C 176.470 -208 T N 117.010 -208 T H 7.320 -208 T CA 66.750 -208 T CB 69.080 -208 T C 173.250 -209 D N 131.280 -209 D H 6.980 -209 D CA 51.890 -209 D CB 42.130 -209 D C 175.810 -210 Y N 117.900 -210 Y H 7.840 -210 Y CA 63.390 -210 Y CB 39.100 -210 Y C 178.370 -211 S N 115.170 -211 S H 8.190 -211 S CA 61.890 -211 S CB 62.850 -211 S C 177.520 -212 I N 124.960 -212 I H 8.970 -212 I CA 64.970 -212 I CB 38.630 -212 I CG1 28.740 -212 I CD1 13.740 -212 I HD1 0.870 -212 I CG2 17.490 -212 I HG2 0.950 -212 I C 178.900 -213 A N 121.170 -213 A H 7.610 -213 A CA 55.440 -213 A CB 17.080 -213 A C 177.840 -214 E N 117.870 -214 E H 7.860 -214 E CA 59.000 -214 E CB 29.900 -215 A N 120.210 -215 A H 7.780 -215 A CA 54.770 -215 A CB 17.850 -216 A N 118.130 -216 A H 7.810 -216 A CA 55.030 -216 A CB 19.780 -216 A C 180.650 -217 F N 119.920 -217 F H 8.320 -217 F CA 62.890 -217 F CB 38.130 -218 N CA 55.560 -218 N C 176.730 -219 K N 117.230 -219 K H 7.710 -219 K CA 56.130 -219 K CB 32.860 -219 K C 177.710 -220 G N 109.200 -220 G H 7.710 -220 G CA 46.160 -220 G C 175.130 -221 E N 116.910 -221 E H 8.350 -221 E CA 57.440 -221 E CB 30.460 -221 E C 175.770 -222 T N 111.030 -222 T H 6.840 -222 T CA 58.080 -222 T CB 70.540 -222 T C 172.730 -223 A N 127.810 -223 A H 8.670 -223 A CA 54.670 -223 A CB 20.420 -223 A C 176.430 -224 M N 114.780 -224 M H 8.060 -224 M CA 54.640 -224 M CB 40.170 -224 M C 173.930 -225 T N 113.800 -225 T H 9.140 -225 T CA 59.610 -225 T CB 70.970 -225 T C 171.370 -226 I N 123.090 -226 I H 7.140 -226 I CA 60.360 -226 I CB 40.460 -226 I CG1 27.520 -226 I CD1 12.460 -226 I HD1 0.070 -226 I CG2 18.220 -226 I HG2 0.840 -226 I C 174.720 -227 N N 122.270 -227 N H 8.420 -227 N CA 52.470 -227 N CB 42.830 -227 N C 175.500 -228 G N 111.200 -228 G H 8.240 -228 G CA 42.420 -232 W HE1 10.490 -242 Y N 122.220 -242 Y H 7.860 -242 Y CA 54.800 -242 Y CB 41.580 -242 Y C 174.410 -243 G N 107.950 -243 G H 8.500 -243 G CA 43.030 -243 G C 171.140 -244 V N 121.230 -244 V H 8.210 -244 V CA 61.540 -244 V CB 34.650 -244 V CG2 22.190 -244 V HG2 0.620 -244 V CG1 22.650 -244 V HG1 1.070 -244 V C 174.820 -245 T N 120.070 -245 T H 9.470 -245 T CA 59.030 -245 T CB 71.530 -245 T C 174.190 -246 V N 123.940 -246 V H 8.130 -246 V CA 62.410 -246 V CB 32.550 -246 V CG2 22.240 -246 V HG2 0.980 -246 V CG1 21.140 -246 V HG1 0.980 -246 V C 175.080 -247 L N 125.960 -247 L H 8.570 -247 L CA 54.450 -247 L CB 40.380 -247 L CG 28.350 -247 L CD1 26.480 -247 L HD1 0.660 -247 L CD2 24.540 -247 L HD2 0.650 -248 P CA 61.990 -248 P CB 30.330 -248 P C 175.530 -249 T N 112.130 -249 T H 8.790 -249 T CA 61.020 -249 T CB 71.380 -249 T C 174.560 -250 F N 122.380 -250 F H 9.560 -250 F CA 56.840 -250 F CB 41.800 -250 F C 174.640 -251 K N 130.140 -251 K H 10.550 -251 K CA 57.380 -251 K CB 28.270 -251 K C 177.650 -252 G N 104.040 -252 G H 9.010 -252 G CA 45.110 -252 G C 173.860 -253 Q N 122.830 -253 Q H 8.230 -253 Q CA 52.370 -253 Q CB 29.380 -254 P CA 63.300 -254 P CB 31.240 -254 P C 178.560 -255 S N 118.440 -255 S H 7.970 -255 S CA 62.150 -255 S CB 64.900 -255 S C 173.540 -256 K N 123.840 -256 K H 7.650 -256 K CA 53.090 -256 K CB 33.330 -257 P CA 62.300 -257 P CB 31.480 -257 P C 177.130 -258 F N 118.920 -258 F H 9.330 -258 F CA 58.480 -258 F CB 40.120 -258 F C 177.600 -259 V N 122.370 -259 V H 8.750 -259 V CA 61.980 -259 V CB 34.200 -259 V CG2 23.370 -259 V HG2 1.010 -259 V CG1 22.330 -259 V HG1 0.930 -259 V C 176.470 -260 G N 116.500 -260 G H 8.850 -260 G CA 44.890 -260 G C 171.570 -261 V N 129.620 -261 V H 11.030 -261 V CA 60.250 -261 V CB 33.150 -261 V CG2 21.750 -261 V HG2 0.560 -261 V CG1 20.970 -261 V HG1 0.690 -261 V C 179.330 -262 L N 134.750 -262 L H 8.810 -262 L CA 56.620 -262 L CB 41.030 -262 L CG 27.610 -262 L CD1 23.330 -262 L HD1 0.810 -262 L CD2 25.890 -262 L HD2 0.890 -262 L C 175.190 -263 S N 127.100 -263 S H 8.770 -263 S CA 58.810 -263 S CB 66.180 -263 S C 170.680 -264 A N 124.180 -264 A H 9.130 -264 A CA 49.890 -264 A CB 20.880 -264 A C 176.160 -265 G N 111.220 -265 G H 9.410 -265 G CA 42.970 -265 G C 171.090 -266 I N 124.170 -266 I H 10.280 -266 I CA 59.840 -266 I CB 39.630 -266 I CG1 27.780 -266 I CD1 14.460 -266 I HD1 0.930 -266 I CG2 16.460 -266 I HG2 0.810 -266 I C 175.210 -267 N N 126.150 -267 N H 8.180 -267 N CA 53.530 -267 N CB 38.820 -267 N C 177.240 -268 A N 131.510 -268 A H 8.830 -268 A CA 55.310 -268 A CB 17.910 -268 A C 178.390 -269 A N 118.680 -269 A H 8.160 -269 A CA 51.390 -269 A CB 18.580 -269 A C 178.070 -270 S N 114.130 -270 S H 7.530 -270 S CA 56.180 -270 S CB 64.480 -271 P CA 63.640 -271 P CB 31.210 -271 P C 175.980 -272 N N 120.050 -272 N H 8.770 -272 N CA 52.680 -272 N CB 40.520 -272 N C 176.240 -273 K N 119.760 -273 K H 7.820 -273 K CA 61.710 -273 K CB 31.780 -273 K C 178.830 -274 E N 118.760 -274 E H 8.800 -274 E CA 59.970 -274 E CB 28.070 -274 E C 179.710 -275 L N 121.250 -275 L H 7.450 -275 L CA 57.380 -275 L CB 42.180 -275 L CG 26.890 -275 L CD1 26.060 -275 L HD1 0.950 -275 L CD2 23.340 -275 L HD2 0.960 -275 L C 178.390 -276 A N 120.860 -276 A H 8.310 -276 A CA 55.440 -276 A CB 17.850 -276 A C 178.550 -277 K N 118.760 -277 K H 7.810 -277 K CA 60.250 -277 K CB 32.420 -277 K C 177.220 -278 E N 119.330 -278 E H 7.600 -278 E CA 59.690 -278 E CB 29.260 -278 E C 179.230 -279 F N 118.910 -279 F H 8.400 -279 F CA 61.680 -279 F CB 38.450 -279 F C 177.540 -280 L N 120.470 -280 L H 8.340 -280 L CA 58.310 -280 L CB 40.770 -280 L CG 27.570 -280 L CD1 26.420 -280 L HD1 0.670 -280 L CD2 24.070 -280 L HD2 0.720 -280 L C 177.100 -281 E N 113.420 -281 E H 8.400 -281 E CA 59.560 -281 E CB 29.510 -281 E C 177.040 -282 N N 109.420 -282 N H 7.730 -282 N CA 53.110 -282 N CB 39.090 -282 N C 175.200 -283 Y N 116.820 -283 Y H 7.160 -283 Y CA 59.820 -283 Y CB 38.000 -283 Y C 176.240 -284 L N 121.840 -284 L H 8.070 -284 L CA 58.190 -284 L CB 41.090 -284 L CG 27.540 -284 L CD1 24.560 -284 L HD1 0.850 -284 L CD2 27.960 -284 L HD2 1.040 -284 L C 176.910 -285 L N 119.760 -285 L H 7.820 -285 L CA 54.480 -285 L CB 38.460 -285 L CG 28.110 -285 L CD1 26.340 -285 L HD1 1.060 -285 L CD2 24.700 -285 L HD2 1.120 -285 L C 174.930 -286 T N 109.250 -286 T H 8.530 -286 T CA 58.950 -286 T CB 73.560 -286 T C 174.270 -287 D N 122.550 -287 D H 8.510 -287 D CA 58.430 -287 D CB 39.630 -287 D C 177.750 -288 E N 116.130 -288 E H 8.400 -288 E CA 59.310 -288 E CB 29.230 -288 E C 180.080 -289 G N 113.410 -289 G H 8.310 -289 G CA 46.950 -289 G C 175.220 -290 L N 119.990 -290 L H 8.190 -290 L CA 57.330 -290 L CB 41.650 -290 L CG 25.970 -290 L CD1 28.550 -290 L HD1 1.080 -290 L CD2 22.500 -290 L HD2 0.800 -290 L C 178.860 -291 E N 121.450 -291 E H 7.720 -291 E CA 59.470 -291 E CB 29.100 -291 E C 178.150 -292 A N 120.350 -292 A H 7.180 -292 A CA 55.290 -292 A CB 17.650 -292 A C 180.750 -293 V N 116.360 -293 V H 7.250 -293 V CA 67.350 -293 V CB 32.150 -293 V CG2 22.890 -293 V HG2 0.900 -293 V CG1 22.070 -293 V HG1 1.000 -293 V C 177.010 -294 N N 117.910 -294 N H 8.690 -294 N CA 56.260 -294 N CB 40.990 -294 N C 176.340 -295 K N 116.510 -295 K H 8.250 -295 K CA 58.430 -295 K CB 32.120 -295 K C 177.380 -296 D N 119.330 -296 D H 7.270 -296 D CA 56.170 -296 D CB 42.110 -296 D C 176.110 -297 K N 116.400 -297 K H 7.620 -297 K CA 52.650 -297 K CB 34.750 -298 P CA 63.220 -298 P CB 31.690 -298 P C 178.780 -299 L N 122.970 -299 L H 8.600 -299 L CA 55.710 -299 L CB 43.820 -299 L CG 27.130 -299 L CD1 27.320 -299 L HD1 0.910 -299 L CD2 23.600 -299 L HD2 0.810 -299 L C 177.450 -300 G N 104.590 -300 G H 8.120 -300 G CA 44.400 -300 G C 173.820 -301 A N 124.370 -301 A H 7.510 -301 A CA 51.500 -301 A CB 19.430 -301 A C 177.640 -302 V N 110.850 -302 V H 8.150 -302 V CA 59.700 -302 V CB 35.670 -302 V CG2 19.640 -302 V HG2 1.250 -302 V CG1 22.980 -302 V HG1 1.070 -302 V C 173.640 -303 A N 117.630 -303 A H 7.630 -303 A CA 53.120 -303 A CB 19.480 -303 A C 175.730 -304 L N 115.530 -304 L H 6.380 -304 L CA 54.350 -304 L CB 44.050 -304 L CG 26.990 -304 L CD1 24.960 -304 L HD1 0.850 -304 L CD2 27.160 -304 L HD2 0.710 -304 L C 175.460 -305 K N 129.920 -305 K H 8.040 -305 K CA 60.550 -305 K CB 31.760 -305 K C 178.600 -306 S N 112.810 -306 S H 8.720 -306 S CA 61.410 -306 S CB 60.540 -306 S C 177.060 -307 Y N 122.750 -307 Y H 6.630 -307 Y CA 59.140 -307 Y CB 38.620 -307 Y C 177.380 -308 E N 121.880 -308 E H 8.490 -308 E CA 58.020 -308 E CB 25.910 -308 E C 177.730 -309 E N 116.040 -309 E H 7.730 -309 E CA 59.270 -309 E CB 29.020 -309 E C 178.770 -310 E N 118.030 -310 E H 6.870 -310 E CA 57.890 -310 E CB 29.230 -310 E C 179.200 -311 L N 121.490 -311 L H 8.220 -311 L CA 57.180 -311 L CB 41.850 -311 L CG 25.760 -311 L CD1 26.900 -311 L HD1 0.890 -311 L CD2 23.300 -311 L HD2 0.800 -311 L C 179.580 -312 A N 118.490 -312 A H 8.550 -312 A CA 54.040 -312 A CB 17.080 -312 A C 176.640 -313 K N 117.870 -313 K H 7.090 -313 K CA 58.870 -313 K CB 31.860 -313 K C 178.080 -314 D N 121.740 -314 D H 8.290 -314 D CA 50.630 -314 D CB 41.430 -315 P CA 64.500 -315 P CB 32.150 -315 P C 179.130 -316 R N 117.410 -316 R H 8.440 -316 R CA 58.480 -316 R CB 29.420 -316 R C 179.780 -317 I N 123.440 -317 I H 7.530 -317 I CA 64.550 -317 I CB 36.460 -317 I CG1 29.500 -317 I CD1 13.180 -317 I HD1 1.100 -317 I CG2 17.830 -317 I HG2 0.930 -317 I C 177.940 -318 A N 123.100 -318 A H 7.850 -318 A CA 55.860 -318 A CB 17.330 -318 A C 181.260 -319 A N 119.220 -319 A H 8.130 -319 A CA 55.230 -319 A CB 17.960 -319 A C 178.830 -320 T N 115.290 -320 T H 7.330 -320 T CA 68.080 -320 T CB 68.890 -320 T C 175.360 -321 M N 119.850 -321 M H 8.150 -321 M CA 57.120 -321 M CB 31.420 -321 M C 177.330 -322 E N 121.910 -322 E H 8.230 -322 E CA 59.920 -322 E CB 28.900 -322 E C 179.410 -323 N N 115.770 -323 N H 8.280 -323 N CA 56.940 -323 N CB 39.240 -323 N C 177.000 -324 A N 120.200 -324 A H 8.090 -324 A CA 54.450 -324 A CB 17.700 -324 A C 180.170 -325 Q N 116.740 -325 Q H 8.240 -325 Q CA 58.370 -325 Q CB 28.030 -325 Q C 177.720 -326 K N 118.260 -326 K H 7.050 -326 K CA 56.160 -326 K CB 32.720 -326 K C 176.130 -327 G N 106.900 -327 G H 7.240 -327 G CA 44.680 -327 G C 172.540 -328 E N 122.260 -328 E H 8.520 -328 E CA 53.980 -328 E CB 32.880 -328 E C 176.690 -329 I N 128.420 -329 I H 9.160 -329 I CA 62.320 -329 I CB 37.790 -329 I CG1 27.500 -329 I CD1 12.990 -329 I HD1 0.820 -329 I CG2 17.390 -329 I HG2 0.810 -329 I C 178.150 -330 M N 125.480 -330 M H 8.480 -330 M CA 56.550 -330 M CB 34.410 -331 P CA 63.610 -331 P CB 31.230 -331 P C 175.380 -332 N N 118.690 -332 N H 7.590 -332 N CA 51.580 -332 N CB 38.440 -332 N C 175.590 -333 I N 109.040 -333 I H 6.370 -333 I CA 59.600 -333 I CB 36.670 -333 I CG1 25.260 -333 I CD1 12.920 -333 I HD1 -0.150 -333 I CG2 19.680 -333 I HG2 1.150 -334 P CA 65.460 -334 P CB 31.350 -334 P C 178.710 -335 Q N 117.000 -335 Q H 8.350 -335 Q CA 59.440 -335 Q CB 26.480 -335 Q C 177.020 -336 M N 118.910 -336 M H 7.830 -336 M CA 56.070 -336 M CB 30.330 -337 S C 177.190 -338 A N 123.470 -338 A H 7.340 -338 A CA 54.660 -338 A CB 18.610 -338 A C 179.950 -339 F N 119.380 -339 F H 7.510 -339 F CA 61.800 -339 F CB 38.970 -339 F C 176.530 -340 W N 118.560 -340 W H 8.770 -340 W CA 60.030 -340 W CB 30.360 -340 W C 178.990 -341 Y N 115.160 -341 Y H 7.430 -341 Y CA 61.440 -341 Y CB 38.440 -341 Y C 178.570 -342 A N 122.390 -342 A H 8.420 -342 A CA 54.920 -342 A CB 19.120 -342 A C 180.810 -343 V N 118.960 -343 V H 8.660 -343 V CA 67.030 -343 V CB 31.100 -343 V CG2 23.900 -343 V HG2 0.140 -343 V CG1 21.900 -343 V HG1 0.860 -343 V C 177.040 -344 R N 121.320 -344 R H 8.110 -344 R CA 60.310 -344 R CB 29.960 -344 R C 178.430 -345 T N 114.130 -345 T H 7.520 -345 T CA 66.500 -345 T CB 69.260 -345 T C 175.050 -346 A N 123.380 -346 A H 7.790 -346 A CA 55.500 -346 A CB 18.690 -346 A C 179.150 -347 V N 116.440 -347 V H 8.140 -347 V CA 67.550 -347 V CB 31.480 -347 V CG2 22.980 -347 V HG2 1.050 -347 V CG1 21.160 -347 V HG1 0.930 -347 V C 177.970 -348 I N 118.860 -348 I H 7.760 -348 I CA 64.920 -348 I CB 37.450 -348 I CG1 29.270 -348 I CD1 13.720 -348 I HD1 0.870 -348 I CG2 16.880 -348 I HG2 0.910 -348 I C 180.240 -349 N N 121.590 -349 N H 8.810 -349 N CA 55.900 -349 N CB 37.190 -349 N C 177.990 -350 A N 123.230 -350 A H 8.500 -350 A CA 54.020 -350 A CB 17.930 -350 A C 181.080 -351 A N 121.540 -351 A H 9.140 -351 A CA 55.570 -351 A CB 17.980 -351 A C 178.250 -352 S N 108.430 -352 S H 7.880 -352 S CA 58.930 -352 S CB 64.390 -352 S C 175.670 -353 G N 110.300 -353 G H 7.610 -353 G CA 45.780 -353 G C 174.500 -354 R N 121.560 -354 R H 8.210 -354 R CA 58.490 -354 R CB 30.760 -354 R C 176.780 -355 Q N 114.110 -355 Q H 7.320 -355 Q CA 54.270 -355 Q CB 36.360 -355 Q C 176.040 -356 T N 112.250 -356 T H 8.550 -356 T CA 61.410 -356 T CB 70.540 -356 T C 174.900 -357 V N 121.840 -357 V H 8.710 -357 V CA 67.940 -357 V CB 31.640 -357 V CG2 24.060 -357 V HG2 1.050 -357 V CG1 21.960 -357 V HG1 0.990 -357 V C 177.100 -358 D N 115.660 -358 D H 8.100 -358 D CA 57.680 -358 D CB 40.930 -358 D C 178.860 -359 E N 119.140 -359 E H 7.590 -359 E CA 58.830 -359 E CB 30.160 -359 E C 178.560 -360 A N 122.000 -360 A H 8.680 -360 A CA 54.850 -360 A CB 18.320 -360 A C 181.470 -361 L N 116.690 -361 L H 8.060 -361 L CA 57.480 -361 L CB 39.840 -361 L CG 26.650 -361 L CD1 25.870 -361 L HD1 0.900 -361 L CD2 20.240 -361 L HD2 0.720 -361 L C 178.870 -362 K N 122.030 -362 K H 7.680 -362 K CA 59.780 -362 K CB 31.530 -362 K C 179.840 -363 D N 120.580 -363 D H 8.130 -363 D CA 57.280 -363 D CB 40.460 -363 D C 178.860 -364 A N 121.770 -364 A H 7.730 -364 A CA 55.300 -364 A CB 17.770 -364 A C 178.370 -365 Q N 118.660 -365 Q H 8.230 -365 Q CA 60.380 -365 Q CB 27.370 -365 Q C 179.230 -366 T N 115.750 -366 T H 8.140 -366 T CA 66.160 -366 T CB 69.000 -366 T C 175.920 -367 R N 120.590 -367 R H 7.950 -367 R CA 58.880 -367 R CB 29.850 -367 R C 178.670 -368 I N 117.840 -368 I H 7.990 -368 I CA 64.920 -368 I CB 38.720 -368 I CG1 28.990 -368 I CD1 15.920 -368 I HD1 0.680 -368 I CG2 19.950 -368 I HG2 1.020 -368 I C 177.130 -369 T N 107.610 -369 T H 7.630 -369 T CA 62.530 -369 T CB 70.400 -369 T C 174.260 -370 K N 128.740 -370 K H 7.390 -370 K CA 58.910 -370 K CB 32.540 - -S2 -1 0.365504680076 K -2 0.377861675016 T -3 0.447619227697 E -4 0.554422949421 E -5 0.714166711905 G -6 0.837835352029 K -7 0.867600014916 L -8 0.878104341983 V -9 0.888760253962 I -10 0.901948939425 W -11 0.892926274545 I -12 0.839263800145 N -13 0.805756500704 G -14 0.803589760876 D -15 0.838363558604 K -16 0.867182147453 G -17 0.876978059913 Y -18 0.887181902062 N -19 0.889669133514 G -20 0.898417313828 L -21 0.909021385 A -22 0.917605590638 E -23 0.913899686278 V -24 0.902202155235 G -25 0.900437697266 K -26 0.90570109589 K -27 0.91160236968 F -28 0.914868641307 E -29 0.907832347822 K -30 0.894030436622 D -31 0.868630042149 T -32 0.843121857729 G -33 0.831553774249 I -34 0.810159115535 K -35 0.80838233095 V -36 0.816887607456 T -37 0.84024273855 V -38 0.84752502179 E -39 0.831923290921 H -40 0.825246759709 P -41 0.841854192459 D -42 0.871143293579 K -43 0.897114904206 L -44 0.896876327719 E -45 0.901871150812 E -46 0.908517297305 K -47 0.922313707503 F -48 0.909892458488 P -49 0.89927921038 Q -50 0.872634927417 V -51 0.844382222149 A -52 0.766787256841 A -53 0.729342368222 T -54 0.716369846996 G -55 0.76174473505 D -56 0.810749119525 G -57 0.863611178407 P -58 0.905238375601 D -59 0.918187802956 I -60 0.909557129301 I -61 0.887247841022 F -62 0.884478890704 W -63 0.895917037686 A -64 0.916465332323 H -65 0.912532205643 D -66 0.898150667642 R -67 0.888413607071 F -68 0.892450056478 G -69 0.901262184253 G -70 0.903902334099 Y -71 0.894864963332 A -72 0.8704789163 Q -73 0.817791158081 S -74 0.792347942065 G -75 0.781670986006 L -76 0.795936480951 L -77 0.760557382023 A -78 0.728225445184 E -79 0.720989276252 I -80 0.756742287099 T -81 0.805290773514 P -82 0.844412410265 D -83 0.877278387243 K -84 0.902781366045 A -85 0.915021519628 F -86 0.911532166028 Q -87 0.879599293429 D -88 0.842530074991 K -89 0.833491946043 L -90 0.850187699719 Y -91 0.881887912262 P -92 0.887083590532 F -93 0.901436808398 T -94 0.90338599517 W -95 0.918637036956 D -96 0.904473965763 A -97 0.897741432195 V -98 0.86014019687 R -99 0.821210564058 Y -100 0.788071250168 N -101 0.765791004581 G -102 0.772722384875 K -103 0.788825334085 L -104 0.828721073805 I -105 0.85983929374 A -106 0.863788534929 Y -107 0.867638216477 P -108 0.865545020785 I -109 0.884846819859 A -110 0.890077855495 V -111 0.894602762929 E -112 0.896191366661 A -113 0.895801209197 L -114 0.895841519431 S -115 0.89593268902 L -116 0.891719493483 I -117 0.888579472254 Y -118 0.877259060703 N -119 0.873376025225 K -120 0.8651965321 D -121 0.829499342461 L -122 0.816512987523 L -123 0.817173457058 P -124 0.856691806899 N -130 0.963208153672 E -162 0.814915972646 A -165 0.814173572536 G -215 0.879943594972 A -246 0.652899777627 V -252 0.632826536413 G -262 0.879983675529 L -278 0.933519317013 E -309 0.923592297936 E -313 0.889765571233 K -338 0.872006205042 A -351 0.845608267219 A -354 0.714215907095 R -356 0.584249096985 T - -pH -7.20 diff --git a/train_model/shifts/R009_bmr7356.tab b/train_model/shifts/R009_bmr7356.tab deleted file mode 100644 index c519fe1..0000000 --- a/train_model/shifts/R009_bmr7356.tab +++ /dev/null @@ -1,643 +0,0 @@ -DATA SEQUENCE AFDGTWKVDRNENYEKFMEKMGINVVKRKLGAHDNLKLTITQEGNKFTVKESSNFRNIDVVFELGVDFAYSLADGTELTGTWTMEGNKLVGKFKRVDNGKELIAVREISGNELIQTYTYEGVEAKRIFKKE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 A CA 52.320 -1 A CB 19.220 -2 F H 9.340 -2 F CA 59.510 -2 F CB 39.940 -2 F N 116.140 -3 D H 7.920 -3 D CA 55.120 -3 D CB 41.440 -3 D N 115.890 -4 G H 8.520 -4 G CA 43.680 -4 G N 107.910 -5 T H 8.360 -5 T CA 62.380 -5 T CB 69.680 -5 T N 116.220 -6 W H 9.370 -6 W CA 54.650 -6 W CB 31.250 -6 W N 127.280 -7 K H 9.540 -7 K CA 54.590 -7 K CB 35.310 -7 K N 123.800 -8 V H 8.840 -8 V CA 64.880 -8 V CB 31.240 -8 V N 128.810 -9 D H 9.710 -9 D CA 55.300 -9 D CB 46.720 -9 D N 126.840 -10 R H 7.770 -10 R CA 54.750 -10 R CB 31.530 -10 R N 112.100 -11 N H 8.700 -11 N CA 51.120 -11 N CB 43.440 -11 N N 115.860 -12 E H 9.460 -12 E CA 55.700 -12 E CB 32.460 -12 E N 119.720 -13 N H 9.390 -13 N CA 54.160 -13 N CB 39.780 -13 N N 121.820 -14 Y H 8.410 -14 Y CA 58.600 -14 Y CB 40.270 -14 Y N 118.550 -15 E H 9.030 -15 E CA 61.480 -15 E CB 27.920 -15 E N 119.260 -16 K H 8.320 -16 K CA 58.320 -16 K CB 31.320 -16 K N 119.150 -17 F H 7.830 -17 F CA 62.720 -17 F CB 40.900 -17 F N 121.220 -18 M H 8.570 -18 M CA 59.950 -18 M CB 35.340 -18 M N 117.050 -19 E H 7.860 -19 E CA 59.730 -19 E CB 29.410 -19 E N 117.700 -20 K H 8.030 -20 K CA 57.300 -20 K CB 31.310 -20 K N 122.980 -21 M H 7.710 -21 M CA 55.700 -21 M CB 32.490 -21 M N 114.530 -22 G H 7.670 -22 G CA 45.330 -22 G N 107.000 -23 I H 7.190 -23 I CA 59.070 -23 I CB 36.020 -23 I N 119.530 -24 N H 8.880 -24 N CA 54.470 -24 N CB 39.900 -24 N N 126.930 -25 V H 8.520 -25 V CA 66.350 -25 V CB 31.920 -25 V N 121.570 -26 V H 7.630 -26 V CA 66.050 -26 V CB 31.690 -26 V N 119.930 -27 K H 7.710 -27 K CA 58.580 -27 K CB 32.550 -27 K N 117.430 -28 R H 8.610 -28 R CA 59.370 -28 R CB 30.670 -28 R N 118.810 -29 K H 7.630 -29 K CA 59.200 -29 K CB 31.900 -29 K N 118.750 -30 L H 7.420 -30 L CA 56.350 -30 L CB 42.200 -30 L N 117.090 -31 G H 8.750 -31 G CA 47.440 -31 G N 106.880 -32 A H 8.010 -32 A CA 53.680 -32 A CB 18.460 -32 A N 118.990 -33 H H 7.430 -33 H CA 53.700 -33 H CB 28.500 -33 H N 116.860 -34 D H 7.140 -34 D CA 54.650 -34 D CB 41.040 -34 D N 116.750 -35 N H 9.240 -35 N CA 53.590 -35 N CB 37.450 -35 N N 118.320 -36 L H 6.960 -36 L CA 56.990 -36 L CB 42.150 -36 L N 118.150 -37 K H 9.590 -37 K CA 54.630 -37 K CB 36.270 -37 K N 126.940 -38 L H 9.360 -38 L CA 52.440 -38 L CB 45.690 -38 L N 122.390 -39 T H 9.140 -39 T CA 62.350 -39 T CB 70.020 -39 T N 120.230 -40 I H 9.570 -40 I CA 61.510 -40 I CB 39.900 -40 I N 128.450 -41 T H 8.770 -41 T CA 61.540 -41 T CB 71.380 -41 T N 122.260 -42 Q H 8.980 -42 Q CA 54.300 -42 Q CB 29.490 -42 Q N 127.990 -43 E H 8.890 -43 E CA 54.640 -43 E CB 31.170 -43 E N 128.770 -44 G H 9.030 -44 G CA 47.250 -44 G N 116.950 -45 N H 8.900 -45 N CA 52.920 -45 N CB 38.820 -45 N N 124.800 -46 K H 7.950 -46 K CA 55.490 -46 K CB 34.300 -46 K N 119.970 -47 F H 9.110 -47 F CA 56.270 -47 F CB 42.660 -47 F N 125.280 -48 T H 8.320 -48 T CA 61.920 -48 T CB 69.910 -48 T N 114.880 -49 V H 9.660 -49 V CA 60.450 -49 V CB 34.160 -49 V N 127.240 -50 K H 9.280 -50 K CA 55.490 -50 K CB 31.980 -50 K N 127.540 -51 E H 9.390 -51 E CA 54.880 -51 E CB 30.690 -51 E N 128.020 -52 S H 9.070 -52 S CA 56.400 -52 S CB 65.040 -52 S N 120.350 -53 S H 9.010 -53 S CA 57.040 -53 S CB 67.840 -53 S N 120.350 -54 N H 9.220 -54 N CA 54.320 -54 N CB 37.770 -54 N N 114.990 -55 F H 8.210 -55 F CA 59.800 -55 F CB 40.450 -55 F N 113.370 -56 R H 7.460 -56 R CA 55.330 -56 R CB 30.560 -56 R N 111.520 -57 N H 8.540 -57 N CA 52.740 -57 N CB 40.470 -57 N N 118.340 -58 I H 8.890 -58 I CA 59.820 -58 I CB 42.900 -58 I N 116.900 -59 D H 8.530 -59 D CA 53.280 -59 D N 122.450 -60 V H 9.130 -60 V CA 61.730 -60 V CB 34.220 -60 V N 122.590 -61 V H 8.260 -61 V CA 59.900 -61 V CB 34.290 -61 V N 125.110 -62 F H 8.390 -62 F CA 55.390 -62 F CB 40.390 -62 F N 120.700 -63 E H 9.470 -63 E CA 53.460 -63 E CB 32.380 -63 E N 119.730 -64 L H 8.960 -64 L CA 56.250 -64 L CB 41.070 -64 L N 124.450 -65 G H 9.300 -65 G CA 46.010 -65 G N 107.620 -66 V H 7.950 -66 V CA 62.350 -66 V CB 32.590 -66 V N 121.670 -67 D H 8.790 -67 D CA 55.300 -67 D CB 41.650 -67 D N 131.600 -68 F H 9.270 -68 F CA 55.940 -68 F CB 41.690 -68 F N 119.550 -69 A H 8.400 -69 A CA 50.730 -69 A CB 20.950 -69 A N 121.400 -70 Y H 8.460 -70 Y CA 57.700 -70 Y CB 42.840 -70 Y N 122.850 -71 S H 7.770 -71 S CA 55.970 -71 S CB 64.500 -71 S N 120.360 -72 L H 9.040 -72 L CA 54.250 -72 L N 121.550 -73 A CA 54.420 -73 A CB 17.380 -74 D H 7.670 -74 D CA 53.000 -74 D CB 40.030 -74 D N 113.970 -75 G H 7.980 -75 G CA 44.340 -75 G N 108.100 -76 T H 7.790 -76 T CA 64.860 -76 T CB 67.780 -76 T N 118.580 -77 E H 8.620 -77 E CA 57.180 -77 E CB 30.730 -77 E N 128.190 -78 L H 8.940 -78 L CA 53.370 -78 L CB 46.320 -78 L N 121.480 -79 T H 8.560 -79 T CA 60.350 -79 T CB 70.700 -79 T N 112.060 -80 G H 8.520 -80 G CA 46.450 -80 G N 110.010 -81 T H 6.770 -81 T CA 60.280 -81 T CB 72.770 -81 T N 106.330 -82 W H 9.350 -82 W CA 55.740 -82 W CB 32.400 -82 W N 122.890 -83 T H 9.300 -83 T CA 60.320 -83 T CB 71.990 -83 T N 112.910 -84 M H 8.930 -84 M CA 53.920 -84 M CB 32.920 -84 M N 120.550 -85 E H 9.090 -85 E CA 54.750 -85 E CB 30.490 -85 E N 127.020 -86 G H 9.070 -86 G CA 47.540 -86 G N 116.410 -87 N H 8.860 -87 N CA 53.070 -87 N CB 38.510 -87 N N 122.700 -88 K H 8.030 -88 K CA 55.640 -88 K CB 34.690 -88 K N 118.520 -89 L H 8.550 -89 L CA 53.760 -89 L CB 44.270 -89 L N 123.850 -90 V H 9.590 -90 V CA 62.630 -90 V CB 33.330 -90 V N 125.270 -91 G H 10.130 -91 G CA 44.180 -91 G N 123.270 -92 K H 7.630 -92 K CA 55.020 -92 K CB 33.090 -92 K N 124.070 -93 F H 9.030 -93 F CA 55.490 -93 F CB 43.300 -93 F N 122.580 -94 K H 9.350 -94 K CA 54.620 -94 K CB 35.360 -94 K N 120.620 -95 R H 8.740 -95 R CA 56.600 -95 R CB 30.690 -95 R N 123.140 -96 V H 8.410 -96 V CA 65.270 -96 V CB 32.270 -96 V N 125.470 -97 D H 9.150 -97 D CA 56.380 -97 D CB 38.570 -97 D N 118.090 -98 N H 8.650 -98 N CA 51.370 -98 N CB 39.150 -98 N N 116.310 -99 G H 7.970 -99 G CA 46.380 -99 G N 108.610 -100 K H 8.170 -100 K CA 56.870 -100 K CB 33.970 -100 K N 119.480 -101 E H 8.410 -101 E CA 56.050 -101 E CB 32.610 -101 E N 118.920 -102 L H 9.080 -102 L CA 54.020 -102 L CB 46.300 -102 L N 126.880 -103 I H 8.670 -103 I CA 58.900 -103 I CB 39.360 -103 I N 125.200 -104 A H 9.510 -104 A CA 49.750 -104 A CB 23.680 -104 A N 121.690 -105 V H 9.230 -105 V CA 60.950 -105 V N 121.670 -106 R H 9.700 -106 R CA 54.780 -106 R CB 32.920 -106 R N 124.900 -107 E H 8.610 -107 E CA 54.260 -107 E CB 34.430 -107 E N 120.280 -108 I H 8.780 -108 I CA 58.580 -108 I CB 37.010 -108 I N 123.360 -109 S H 8.980 -109 S CA 56.270 -109 S CB 63.540 -109 S N 122.510 -110 G H 9.250 -110 G CA 47.660 -110 G N 118.850 -111 N H 8.900 -111 N CA 52.900 -111 N CB 38.670 -111 N N 123.190 -112 E H 8.090 -112 E CA 55.090 -112 E CB 33.410 -112 E N 117.520 -113 L H 8.320 -113 L CA 53.910 -113 L CB 43.330 -113 L N 122.850 -114 I H 9.370 -114 I CA 61.180 -114 I CB 38.850 -114 I N 126.880 -115 Q H 9.060 -115 Q CA 53.340 -115 Q N 130.250 -116 T H 9.300 -116 T CA 61.720 -116 T CB 69.930 -116 T N 125.040 -117 Y H 9.480 -117 Y CA 53.650 -117 Y CB 43.750 -117 Y N 127.160 -118 T H 9.250 -118 T CA 62.170 -118 T CB 71.370 -118 T N 112.750 -119 Y H 9.090 -119 Y CA 58.520 -119 Y CB 43.010 -119 Y N 125.660 -120 E H 9.600 -120 E CA 56.240 -120 E CB 28.760 -120 E N 125.180 -121 G H 8.630 -121 G CA 45.260 -121 G N 101.980 -122 V H 8.410 -122 V CA 62.160 -122 V CB 32.920 -122 V N 122.990 -123 E H 8.620 -123 E CA 53.850 -123 E CB 33.850 -123 E N 125.970 -124 A H 8.880 -124 A CA 50.900 -124 A CB 23.860 -124 A N 124.650 -125 K H 8.950 -125 K CA 54.340 -125 K CB 38.100 -125 K N 114.740 -126 R H 9.010 -126 R CA 56.380 -126 R CB 33.150 -126 R N 117.830 -127 I H 8.870 -127 I CA 61.120 -127 I CB 39.790 -127 I N 123.010 -128 F H 9.950 -128 F CA 55.860 -128 F CB 42.720 -128 F N 126.170 -129 K H 8.980 -129 K CA 54.840 -129 K CB 35.870 -129 K N 118.730 -130 K H 8.610 -130 K CA 56.660 -130 K CB 33.160 -130 K N 125.080 -131 E H 8.410 -131 E CA 58.300 - -S2 -1 0.807499726625 A -2 0.828760433029 F -3 0.858218196151 D -4 0.861960104362 G -5 0.861410378234 T -6 0.879444869874 W -7 0.903807218251 K -8 0.922788107284 V -9 0.928924625063 D -10 0.9128232497 R -11 0.889857799814 N -12 0.832841632661 E -13 0.832231750223 N -14 0.842021448571 Y -15 0.901297619694 E -16 0.914911968062 K -17 0.927660690741 F -18 0.916626174148 M -19 0.881143137162 E -20 0.798295434447 K -21 0.777077876991 M -22 0.782966681967 G -23 0.849627857564 I -24 0.871425063502 N -25 0.89178960176 V -26 0.894468373025 V -27 0.896500072151 K -28 0.887654431907 R -29 0.876841778983 K -30 0.84837519512 L -31 0.832060937666 G -32 0.83184196954 A -33 0.84648294008 H -34 0.856651165094 D -35 0.856389897181 N -36 0.875049252854 L -37 0.888611547398 K -38 0.88708411246 L -39 0.829470861869 T -40 0.801105598496 I -41 0.791557224841 T -42 0.828554653512 Q -43 0.836580552271 E -44 0.828456410279 G -45 0.814618086621 N -46 0.797147311223 K -47 0.815285090913 F -48 0.819414581032 T -49 0.856492327746 V -50 0.853877704281 K -51 0.870537330004 E -52 0.86893342951 S -53 0.873439402864 S -54 0.863799310724 N -55 0.845166388575 F -56 0.84537288704 R -57 0.842946548032 N -58 0.858299953721 I -59 0.854146839986 D -60 0.86472869513 V -61 0.874602759311 V -62 0.883109404688 F -63 0.877602624276 E -64 0.813820689842 L -65 0.799585997866 G -66 0.802743509572 V -67 0.865501508619 D -68 0.881633505904 F -69 0.881675004904 A -70 0.868663246197 Y -71 0.867244150444 S -72 0.857399372794 L -73 0.847802888778 A -74 0.844545742711 D -75 0.85151664231 G -76 0.870895886841 T -77 0.866518435607 E -78 0.860724566919 L -79 0.844523203812 T -80 0.853532905049 G -81 0.872067479384 T -82 0.886739525372 W -83 0.880258020134 T -84 0.864821447441 M -85 0.840308381128 E -86 0.823907466115 G -87 0.794890118755 N -88 0.794927767549 K -89 0.80787750801 L -90 0.834532007843 V -91 0.858721871134 G -92 0.870245653946 K -93 0.878306362883 F -94 0.866056559586 K -95 0.856379451823 R -96 0.860690310606 V -97 0.858985428032 D -98 0.800822171093 N -99 0.714958539087 G -100 0.702585488306 K -101 0.749395066912 E -102 0.855668335556 L -103 0.900152624415 I -104 0.919990446665 A -105 0.913148830129 V -106 0.907083001614 R -107 0.899932886759 E -108 0.897770316016 I -109 0.877143793796 S -110 0.858609279922 G -111 0.826261637035 N -112 0.817295138799 E -113 0.81323068782 L -114 0.825551305808 I -115 0.858118224435 Q -116 0.88286931597 T -117 0.911139297357 Y -118 0.870219652585 T -119 0.834909745805 Y -120 0.769973435819 E -121 0.770211645316 G -122 0.791428823586 V -123 0.861538462374 E -124 0.895130871251 A -125 0.889869353281 K -126 0.86478432324 R -127 0.857160439441 I -128 0.859960143783 F -129 0.84840422102 K -130 0.791262313567 K -131 0.759276906301 E - -pH -5.50 diff --git a/train_model/shifts/R010_bmr4064.tab b/train_model/shifts/R010_bmr4064.tab deleted file mode 100644 index 45cdadd..0000000 --- a/train_model/shifts/R010_bmr4064.tab +++ /dev/null @@ -1,1821 +0,0 @@ -DATA SEQUENCE VLTEGNPRWEQTHLTYRIENYTPDLPRADVDHAIEKAFQLWSNVTPLTFTKVSEGQADIMISFVRGDHRDNSPFDGPGGNLAHAFQPGPGIGGDAHFDEDERWTNNFREYNLHRVAAHELGHSLGLSHSTDIGALMYPSYTFSGDVQLAQDDIDGIQAIYGRSQNPVQP - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -101 V HA 3.860 -101 V HB 2.250 -101 V HG1 1.060 -101 V HG2 1.060 -101 V C 172.290 -101 V CA 61.160 -101 V CB 32.860 -101 V CG1 19.760 -101 V CG2 20.460 -102 L HA 4.530 -102 L HB2 1.680 -102 L HB3 1.680 -102 L HG 1.680 -102 L HD1 0.980 -102 L HD2 0.930 -102 L C 176.990 -102 L CA 55.360 -102 L CB 42.260 -102 L CG 27.260 -102 L CD1 24.560 -102 L CD2 23.960 -103 T H 8.280 -103 T HA 4.340 -103 T HB 4.210 -103 T HG2 1.220 -103 T C 174.190 -103 T CA 61.860 -103 T CB 69.760 -103 T CG2 21.660 -103 T N 116.290 -104 E H 8.430 -104 E HA 4.310 -104 E HB2 2.080 -104 E HB3 1.990 -104 E HG2 2.280 -104 E HG3 2.280 -104 E C 176.590 -104 E CA 56.860 -104 E CB 30.460 -104 E CG 36.260 -104 E N 123.590 -105 G H 8.430 -105 G HA2 4.000 -105 G HA3 3.930 -105 G C 173.490 -105 G CA 45.060 -105 G N 109.890 -106 N H 8.270 -106 N HA 4.920 -106 N HB2 2.870 -106 N HB3 2.630 -106 N C 173.090 -106 N CA 51.760 -106 N CB 38.760 -106 N N 119.690 -107 P HA 4.400 -107 P HB2 2.200 -107 P HB3 1.760 -107 P HG2 1.980 -107 P HG3 1.980 -107 P HD2 3.680 -107 P HD3 3.680 -107 P C 174.790 -107 P CA 63.260 -107 P CB 32.560 -107 P CG 27.660 -107 P CD 50.460 -108 R H 7.820 -108 R HA 4.580 -108 R HB2 1.760 -108 R HB3 1.640 -108 R HG2 1.650 -108 R HG3 1.200 -108 R HD2 3.140 -108 R HD3 2.920 -108 R C 175.190 -108 R CA 54.160 -108 R CB 32.960 -108 R CG 24.660 -108 R CD 43.660 -108 R N 113.790 -109 W H 8.090 -109 W HA 4.710 -109 W HB2 3.650 -109 W HB3 3.240 -109 W HD1 7.430 -109 W HE1 10.470 -109 W HE3 7.920 -109 W HZ2 7.510 -109 W C 177.190 -109 W CA 57.260 -109 W CB 30.260 -109 W CD1 127.060 -109 W CZ2 113.260 -109 W N 122.090 -109 W NE1 125.700 -110 E H 9.270 -110 E HA 4.400 -110 E HB2 2.310 -110 E HB3 2.110 -110 E HG2 2.440 -110 E HG3 2.370 -110 E C 176.390 -110 E CA 57.560 -110 E CB 30.060 -110 E CG 36.460 -110 E N 123.790 -111 Q H 8.430 -111 Q HA 4.710 -111 Q HB2 2.220 -111 Q HB3 2.220 -111 Q HG2 2.420 -111 Q HG3 2.420 -111 Q C 174.390 -111 Q CA 54.360 -111 Q CB 30.160 -111 Q CG 33.260 -111 Q N 117.990 -112 T H 7.970 -112 T HA 4.290 -112 T HB 4.320 -112 T HG2 1.200 -112 T C 172.890 -112 T CA 61.460 -112 T CB 69.260 -112 T CG2 21.760 -112 T N 105.690 -113 H H 7.310 -113 H HA 5.110 -113 H HB2 3.020 -113 H HB3 2.970 -113 H HD2 7.010 -113 H C 173.590 -113 H CA 53.760 -113 H CB 29.060 -113 H N 119.390 -114 L H 8.230 -114 L HA 4.590 -114 L HB2 1.460 -114 L HB3 1.050 -114 L HG 0.920 -114 L HD1 0.100 -114 L HD2 -0.100 -114 L C 176.590 -114 L CA 53.460 -114 L CB 45.860 -114 L CG 27.360 -114 L CD1 24.960 -114 L CD2 23.160 -114 L N 126.790 -115 T H 9.270 -115 T HA 5.580 -115 T HB 4.220 -115 T HG2 1.140 -115 T C 174.390 -115 T CA 58.360 -115 T CB 73.060 -115 T CG2 21.960 -115 T N 111.090 -116 Y H 8.570 -116 Y HA 5.670 -116 Y HB2 3.180 -116 Y HB3 2.500 -116 Y HD1 7.590 -116 Y HD2 7.590 -116 Y C 171.690 -116 Y CA 55.260 -116 Y CB 43.460 -116 Y N 116.990 -117 R H 8.400 -117 R HA 4.660 -117 R HB2 1.920 -117 R HB3 1.520 -117 R HG2 1.760 -117 R HG3 1.050 -117 R HD2 2.950 -117 R HD3 2.810 -117 R C 173.890 -117 R CA 55.060 -117 R CB 34.660 -117 R CG 28.160 -117 R CD 44.460 -117 R N 118.990 -118 I H 9.210 -118 I HA 4.430 -118 I HB 1.780 -118 I HG12 1.910 -118 I HG13 0.840 -118 I HG2 0.270 -118 I HD1 1.200 -118 I C 175.190 -118 I CA 61.260 -118 I CB 37.360 -118 I CG1 28.360 -118 I CG2 17.460 -118 I CD1 14.560 -118 I N 128.090 -119 E H 9.770 -119 E HA 3.910 -119 E HB2 2.200 -119 E HB3 2.060 -119 E HG2 2.340 -119 E HG3 2.170 -119 E C 175.590 -119 E CA 59.660 -119 E CB 31.660 -119 E CG 38.060 -119 E N 128.390 -120 N H 7.820 -120 N HA 4.740 -120 N HB2 3.070 -120 N HB3 3.070 -120 N HD21 7.950 -120 N HD22 7.950 -120 N C 169.990 -120 N CA 51.860 -120 N CB 39.460 -120 N N 114.390 -120 N ND2 111.500 -121 Y H 8.430 -121 Y HA 4.200 -121 Y HB2 2.950 -121 Y HB3 2.660 -121 Y HD1 6.980 -121 Y HD2 6.980 -121 Y HE1 6.870 -121 Y HE2 6.870 -121 Y C 174.090 -121 Y CA 58.560 -121 Y CB 41.060 -121 Y CD1 132.260 -121 Y CD2 132.260 -121 Y CE1 118.160 -121 Y CE2 118.160 -121 Y N 113.890 -122 T HA 4.940 -122 T HB 3.590 -122 T HG2 0.530 -122 T C 173.490 -122 T CA 55.960 -122 T CB 67.060 -122 T CG2 19.060 -123 P HA 4.670 -123 P HB2 2.280 -123 P HB3 2.100 -123 P HG2 2.070 -123 P HG3 2.070 -123 P HD2 3.910 -123 P HD3 3.710 -123 P C 177.190 -123 P CA 62.960 -123 P CB 31.660 -123 P CG 26.760 -123 P CD 50.460 -124 D H 8.990 -124 D HA 4.140 -124 D HB2 3.250 -124 D HB3 2.830 -124 D C 175.490 -124 D CA 55.960 -124 D CB 41.360 -124 D N 121.590 -125 L H 7.100 -125 L HA 4.930 -125 L HB2 1.480 -125 L HB3 1.240 -125 L HG 1.560 -125 L HD1 0.630 -125 L HD2 0.990 -125 L C 173.090 -125 L CA 51.360 -125 L CB 47.660 -125 L CG 26.260 -125 L CD1 26.560 -125 L CD2 24.960 -125 L N 116.490 -126 P HA 4.490 -126 P HB2 2.500 -126 P HB3 1.910 -126 P HG2 2.070 -126 P HG3 2.070 -126 P HD2 3.910 -126 P HD3 3.710 -126 P C 177.690 -126 P CA 62.460 -126 P CB 32.460 -126 P CG 26.760 -126 P CD 50.460 -127 R H 8.680 -127 R HA 3.810 -127 R HB2 1.570 -127 R HB3 1.450 -127 R HG2 1.100 -127 R HG3 1.100 -127 R HD2 2.690 -127 R HD3 2.600 -127 R C 178.190 -127 R CA 60.360 -127 R CB 29.960 -127 R CG 26.660 -127 R CD 43.460 -127 R N 125.490 -128 A H 8.780 -128 A HA 4.200 -128 A HB 1.410 -128 A C 180.290 -128 A CA 55.060 -128 A CB 18.560 -128 A N 116.990 -129 D H 7.320 -129 D HA 4.620 -129 D HB2 2.850 -129 D HB3 2.610 -129 D C 179.590 -129 D CA 57.360 -129 D CB 41.360 -129 D N 116.190 -130 V H 7.700 -130 V HA 3.550 -130 V HB 2.630 -130 V HG1 0.950 -130 V HG2 1.000 -130 V C 177.190 -130 V CA 66.760 -130 V CB 31.460 -130 V CG1 24.260 -130 V CG2 21.960 -130 V N 123.390 -131 D H 8.600 -131 D HA 4.470 -131 D HB2 2.780 -131 D HB3 2.780 -131 D C 179.590 -131 D CA 58.260 -131 D CB 40.360 -131 D N 118.190 -132 H H 8.350 -132 H HA 4.560 -132 H HB2 3.390 -132 H HB3 3.250 -132 H HD2 7.230 -132 H C 176.290 -132 H CA 59.260 -132 H CB 29.960 -132 H CD2 121.200 -132 H N 117.590 -133 A H 8.130 -133 A HA 4.030 -133 A HB 1.540 -133 A C 180.490 -133 A CA 55.260 -133 A CB 18.760 -133 A N 120.690 -134 I H 7.970 -134 I HA 3.670 -134 I HB 2.280 -134 I HG12 1.640 -134 I HG13 1.320 -134 I HG2 0.880 -134 I HD1 0.550 -134 I C 177.190 -134 I CA 62.660 -134 I CB 36.360 -134 I CG1 28.660 -134 I CG2 19.260 -134 I CD1 10.060 -134 I N 115.890 -135 E H 8.810 -135 E HA 4.140 -135 E HB2 2.370 -135 E HB3 2.270 -135 E HG2 2.540 -135 E HG3 2.430 -135 E C 179.890 -135 E CA 60.460 -135 E CB 29.960 -135 E CG 36.360 -135 E N 121.290 -136 K H 8.600 -136 K HA 4.080 -136 K HB2 1.460 -136 K HB3 1.460 -136 K HG2 1.320 -136 K HG3 1.270 -136 K HD2 1.320 -136 K HD3 1.460 -136 K HE2 2.800 -136 K HE3 2.750 -136 K C 178.890 -136 K CA 58.260 -136 K CB 31.960 -136 K CG 25.060 -136 K CD 28.460 -136 K CE 41.860 -136 K N 116.690 -137 A H 7.570 -137 A HA 4.000 -137 A HB 1.380 -137 A C 177.790 -137 A CA 55.560 -137 A CB 18.160 -137 A N 122.290 -138 F H 7.810 -138 F HA 3.820 -138 F HB2 2.710 -138 F HB3 2.710 -138 F HD1 5.720 -138 F HD2 5.720 -138 F HE1 5.940 -138 F HE2 5.940 -138 F HZ 6.520 -138 F C 178.590 -138 F CA 63.660 -138 F CB 38.960 -138 F CD1 130.760 -138 F CD2 130.760 -138 F CE1 129.760 -138 F CE2 129.760 -138 F CZ 127.760 -138 F N 114.490 -139 Q H 8.010 -139 Q HA 4.280 -139 Q HB2 2.300 -139 Q HB3 2.260 -139 Q HG2 2.640 -139 Q HG3 2.540 -139 Q C 177.390 -139 Q CA 58.360 -139 Q CB 28.560 -139 Q CG 34.160 -139 Q N 117.590 -140 L H 7.310 -140 L HA 3.970 -140 L HB2 1.540 -140 L HB3 0.820 -140 L HG 1.820 -140 L HD1 0.640 -140 L HD2 0.790 -140 L C 178.790 -140 L CA 57.660 -140 L CB 42.060 -140 L CG 26.260 -140 L CD1 26.260 -140 L CD2 23.860 -140 L N 116.490 -141 W H 6.780 -141 W HA 4.740 -141 W HB2 3.270 -141 W HB3 3.150 -141 W HD1 7.030 -141 W HE1 9.450 -141 W HE3 7.450 -141 W HZ2 7.280 -141 W HZ3 6.890 -141 W HH2 6.810 -141 W C 180.190 -141 W CA 58.360 -141 W CB 30.760 -141 W CD1 127.560 -141 W CE3 119.560 -141 W CZ2 115.060 -141 W CZ3 121.760 -141 W CH2 124.460 -141 W N 115.190 -141 W NE1 123.000 -142 S H 9.070 -142 S HA 4.410 -142 S HB2 4.410 -142 S HB3 4.170 -142 S C 176.090 -142 S CA 61.260 -142 S CB 63.560 -142 S N 116.290 -143 N H 8.150 -143 N HA 4.750 -143 N HB2 3.110 -143 N HB3 2.930 -143 N C 176.990 -143 N CA 55.160 -143 N CB 39.260 -143 N N 115.890 -144 V H 7.050 -144 V HA 4.960 -144 V HB 2.730 -144 V HG1 1.200 -144 V HG2 1.000 -144 V C 174.790 -144 V CA 60.360 -144 V CB 32.760 -144 V CG1 21.760 -144 V CG2 18.960 -144 V N 104.490 -145 T H 7.600 -145 T HA 5.420 -145 T HB 4.200 -145 T HG2 1.640 -145 T C 173.090 -145 T CA 59.960 -145 T CB 72.260 -145 T CG2 24.260 -145 T N 110.390 -146 P HA 4.920 -146 P HB2 2.370 -146 P HB3 2.070 -146 P HG2 2.040 -146 P HG3 2.000 -146 P HD2 3.570 -146 P HD3 3.320 -146 P C 176.490 -146 P CA 62.360 -146 P CB 31.860 -146 P CG 27.760 -146 P CD 51.760 -147 L H 7.180 -147 L HA 4.540 -147 L HB2 1.370 -147 L HB3 0.620 -147 L HG 1.170 -147 L HD1 0.420 -147 L HD2 0.420 -147 L C 177.090 -147 L CA 55.060 -147 L CB 43.460 -147 L CG 27.660 -147 L CD1 25.960 -147 L CD2 22.160 -147 L N 116.790 -148 T H 8.300 -148 T HA 4.390 -148 T HB 4.010 -148 T HG2 1.100 -148 T C 171.690 -148 T CA 59.960 -148 T CB 72.060 -148 T CG2 21.560 -148 T N 112.790 -149 F H 8.380 -149 F HA 5.420 -149 F HB2 2.540 -149 F HB3 2.190 -149 F HD1 6.880 -149 F HD2 6.880 -149 F HE1 7.040 -149 F HE2 7.040 -149 F HZ 7.030 -149 F C 175.890 -149 F CA 56.060 -149 F CB 42.060 -149 F CD1 133.060 -149 F CD2 133.060 -149 F CE1 130.460 -149 F CE2 130.460 -149 F CZ 133.360 -149 F N 118.290 -150 T H 8.610 -150 T HA 4.500 -150 T HB 3.750 -150 T HG2 1.180 -150 T C 171.590 -150 T CA 61.760 -150 T CB 71.860 -150 T CG2 21.660 -150 T N 120.090 -151 K H 8.450 -151 K HA 3.390 -151 K HB2 1.520 -151 K HB3 1.250 -151 K HG2 0.940 -151 K HG3 0.860 -151 K HD2 1.780 -151 K HD3 1.620 -151 K HE2 3.040 -151 K HE3 3.040 -151 K C 176.290 -151 K CA 55.760 -151 K CB 33.460 -151 K CG 24.960 -151 K CD 30.160 -151 K CE 42.360 -151 K N 129.290 -152 V H 8.760 -152 V HA 4.670 -152 V HB 2.210 -152 V HG1 0.920 -152 V HG2 0.790 -152 V C 175.990 -152 V CA 59.760 -152 V CB 34.260 -152 V CG1 21.660 -152 V CG2 20.060 -152 V N 122.390 -153 S H 8.820 -153 S HA 4.550 -153 S HB2 3.980 -153 S HB3 3.950 -153 S C 173.390 -153 S CA 59.060 -153 S CB 64.360 -153 S N 115.990 -154 E H 7.530 -154 E HA 4.510 -154 E HB2 2.100 -154 E HB3 1.930 -154 E HG2 2.170 -154 E HG3 2.170 -154 E C 174.590 -154 E CA 54.760 -154 E CB 32.960 -154 E CG 35.260 -154 E N 117.790 -155 G H 8.560 -155 G HA2 4.110 -155 G HA3 3.820 -155 G C 173.190 -155 G CA 44.760 -155 G N 107.490 -156 Q H 8.320 -156 Q HA 4.340 -156 Q HB2 2.010 -156 Q HB3 2.010 -156 Q HG2 2.400 -156 Q HG3 2.400 -156 Q C 174.690 -156 Q CA 55.460 -156 Q CB 29.460 -156 Q CG 33.860 -156 Q N 118.190 -157 A H 7.730 -157 A HA 4.560 -157 A HB 1.010 -157 A C 175.890 -157 A CA 49.760 -157 A CB 22.460 -157 A N 126.290 -158 D H 8.130 -158 D HA 4.480 -158 D HB2 2.870 -158 D HB3 2.250 -158 D C 177.390 -158 D CA 58.660 -158 D CB 41.360 -158 D N 120.790 -159 I H 8.820 -159 I HA 4.260 -159 I HB 1.990 -159 I HG12 1.560 -159 I HG13 1.480 -159 I HG2 1.230 -159 I HD1 1.000 -159 I C 173.890 -159 I CA 61.460 -159 I CB 39.660 -159 I CG1 27.460 -159 I CG2 15.560 -159 I CD1 14.460 -159 I N 124.090 -160 M H 7.590 -160 M HA 5.300 -160 M HB2 2.410 -160 M HB3 2.140 -160 M HG2 2.810 -160 M HG3 2.680 -160 M HE 2.170 -160 M C 176.890 -160 M CA 53.160 -160 M CB 32.060 -160 M CG 32.360 -160 M CE 37.560 -160 M N 126.290 -161 I H 9.270 -161 I HA 5.620 -161 I HB 1.970 -161 I HG12 1.900 -161 I HG13 1.160 -161 I HG2 0.840 -161 I HD1 1.040 -161 I C 174.490 -161 I CA 60.460 -161 I CB 40.660 -161 I CG1 29.060 -161 I CG2 17.360 -161 I CD1 15.460 -161 I N 126.590 -162 S H 8.650 -162 S HA 5.090 -162 S HB2 3.940 -162 S HB3 3.680 -162 S C 171.990 -162 S CA 56.860 -162 S CB 66.460 -162 S N 117.690 -163 F H 9.180 -163 F HA 5.310 -163 F HB2 3.090 -163 F HB3 2.780 -163 F HD1 7.050 -163 F HD2 7.050 -163 F HE1 6.250 -163 F HE2 6.250 -163 F HZ 6.320 -163 F C 176.590 -163 F CA 56.960 -163 F CB 40.760 -163 F CD1 133.660 -163 F CD2 133.660 -163 F CE1 132.160 -163 F CE2 132.160 -163 F CZ 128.260 -163 F N 121.690 -164 V H 8.930 -164 V HA 4.880 -164 V HB 1.820 -164 V HG1 0.740 -164 V HG2 0.070 -164 V C 173.590 -164 V CA 59.060 -164 V CB 37.060 -164 V CG1 22.060 -164 V CG2 17.060 -164 V N 116.490 -165 R H 8.640 -165 R HA 5.250 -165 R HB2 1.880 -165 R HB3 1.750 -165 R HG2 1.620 -165 R HG3 1.580 -165 R HD2 3.340 -165 R HD3 3.260 -165 R C 175.990 -165 R CA 54.260 -165 R CB 34.260 -165 R CG 26.760 -165 R CD 43.460 -165 R N 117.390 -166 G H 9.350 -166 G HA2 3.950 -166 G HA3 3.820 -166 G C 175.890 -166 G CA 46.860 -166 G N 107.190 -167 D H 9.270 -167 D HA 4.550 -167 D HB2 3.020 -167 D HB3 2.720 -167 D C 175.190 -167 D CA 55.160 -167 D CB 40.460 -167 D N 128.890 -168 H H 9.350 -168 H HA 5.110 -168 H HB2 3.450 -168 H HB3 2.730 -168 H HD2 6.580 -168 H HE1 7.410 -168 H C 173.590 -168 H CA 53.960 -168 H CB 26.860 -168 H CD2 127.960 -168 H CE1 140.060 -168 H N 124.390 -169 R H 8.180 -169 R HA 3.970 -169 R HB2 2.200 -169 R HB3 2.070 -169 R HG2 1.550 -169 R HG3 1.550 -169 R HD2 3.240 -169 R HD3 3.240 -169 R C 175.490 -169 R CA 58.160 -169 R CB 26.460 -169 R CG 27.560 -169 R CD 43.260 -169 R N 111.290 -170 D H 7.180 -170 D HA 4.710 -170 D HB2 3.180 -170 D HB3 2.720 -170 D C 176.090 -170 D CA 52.360 -170 D CB 40.760 -170 D N 115.590 -171 N H 8.200 -171 N HA 4.520 -171 N HB2 2.970 -171 N HB3 2.970 -171 N C 174.590 -171 N CA 54.060 -171 N CB 38.060 -171 N N 113.390 -172 S H 7.630 -172 S HA 4.700 -172 S HB2 3.230 -172 S HB3 2.940 -172 S C 174.390 -172 S CA 54.560 -172 S CB 63.960 -172 S N 114.590 -173 P HA 4.540 -173 P HB2 2.340 -173 P HB3 1.980 -173 P HG2 2.050 -173 P HG3 1.950 -173 P HD2 3.560 -173 P HD3 3.290 -173 P C 179.490 -173 P CA 63.060 -173 P CB 31.860 -173 P CG 27.760 -173 P CD 49.660 -174 F H 8.230 -174 F HA 5.030 -174 F HB2 4.050 -174 F HB3 2.990 -174 F HD1 7.090 -174 F HD2 7.090 -174 F HE1 6.230 -174 F HE2 6.230 -174 F HZ 6.560 -174 F C 176.190 -174 F CA 58.660 -174 F CB 39.860 -174 F N 119.890 -175 D H 8.530 -175 D HA 4.720 -175 D HB2 3.210 -175 D HB3 2.800 -175 D C 177.290 -175 D CA 53.660 -175 D CB 41.260 -175 D N 115.590 -176 G H 8.840 -176 G HA2 4.490 -176 G HA3 4.490 -176 G C 170.490 -176 G CA 44.360 -176 G N 110.090 -177 P HA 4.060 -177 P HB2 2.310 -177 P HB3 1.890 -177 P HG2 2.010 -177 P HG3 1.870 -177 P HD2 3.720 -177 P HD3 3.500 -177 P C 178.190 -177 P CA 63.860 -177 P CB 31.560 -177 P CG 24.860 -178 G H 11.420 -178 G HA2 4.240 -178 G HA3 3.560 -178 G C 174.390 -178 G CA 43.360 -178 G N 119.190 -179 G H 8.600 -179 G HA2 4.000 -179 G HA3 3.500 -179 G C 175.390 -179 G CA 46.560 -179 G N 109.990 -180 N H 11.050 -180 N HA 4.670 -180 N HB2 3.030 -180 N HB3 2.940 -180 N HD21 7.670 -180 N HD22 7.120 -180 N C 175.690 -180 N CA 54.360 -180 N CB 38.960 -180 N N 128.590 -180 N ND2 112.000 -181 L H 9.230 -181 L HA 4.510 -181 L HB2 1.680 -181 L HB3 1.460 -181 L HG 1.600 -181 L HD1 -0.220 -181 L HD2 0.320 -181 L C 175.490 -181 L CA 55.960 -181 L CB 43.960 -181 L CG 26.060 -181 L CD1 20.660 -181 L CD2 25.960 -181 L N 124.690 -182 A H 7.470 -182 A HA 4.750 -182 A HB 1.100 -182 A C 174.990 -182 A CA 51.360 -182 A CB 21.760 -182 A N 113.990 -183 H H 8.820 -183 H HA 4.850 -183 H HB2 3.440 -183 H HB3 2.930 -183 H HD2 6.400 -183 H HE1 7.980 -183 H C 172.090 -183 H CA 54.560 -183 H CB 30.860 -183 H CE1 141.160 -183 H N 111.790 -184 A H 7.930 -184 A HA 5.160 -184 A HB 1.360 -184 A C 175.890 -184 A CA 50.760 -184 A CB 23.960 -184 A N 119.990 -185 F H 8.190 -185 F HA 4.390 -185 F HB2 3.110 -185 F HB3 3.060 -185 F HD1 7.100 -185 F HD2 7.100 -185 F HE1 6.780 -185 F HE2 6.780 -185 F HZ 6.890 -185 F C 175.090 -185 F CA 57.260 -185 F CB 41.460 -185 F CD1 132.560 -185 F CD2 132.560 -185 F CE1 130.460 -185 F CE2 130.460 -185 F CZ 129.360 -185 F N 119.890 -186 Q H 8.280 -186 Q HA 4.360 -186 Q HB2 2.040 -186 Q HB3 1.810 -186 Q HG2 2.400 -186 Q HG3 2.400 -186 Q C 174.190 -186 Q CA 54.460 -186 Q CB 26.960 -186 Q CG 33.660 -186 Q N 117.990 -187 P HA 2.940 -187 P HB2 0.690 -187 P HB3 -0.120 -187 P HD2 3.560 -187 P HD3 3.290 -187 P C 173.790 -187 P CA 64.760 -187 P CB 31.960 -187 P CD 49.560 -188 G H 5.680 -188 G HA2 4.230 -188 G HA3 3.710 -188 G C 169.390 -188 G CA 44.260 -188 G N 107.190 -189 P HA 4.690 -189 P HB2 2.450 -189 P HB3 2.080 -189 P HG2 2.100 -189 P HG3 2.000 -189 P HD2 3.570 -189 P HD3 3.570 -189 P C 178.390 -189 P CA 62.560 -189 P CB 33.160 -189 P CG 26.860 -189 P CD 49.260 -190 G H 9.010 -190 G HA2 4.030 -190 G HA3 3.780 -190 G C 174.990 -190 G CA 47.360 -190 G N 110.790 -191 I H 9.090 -191 I HA 4.280 -191 I HB 1.530 -191 I HG12 1.000 -191 I HG13 0.520 -191 I HG2 0.520 -191 I HD1 0.520 -191 I C 174.190 -191 I CA 61.760 -191 I CB 38.460 -191 I CG1 28.260 -191 I CG2 16.460 -191 I CD1 14.860 -191 I N 134.390 -192 G H 7.680 -192 G HA2 3.820 -192 G HA3 3.300 -192 G C 175.090 -192 G CA 46.860 -192 G N 106.090 -193 G H 7.650 -193 G HA2 4.780 -193 G HA3 4.290 -193 G C 171.990 -193 G CA 46.860 -193 G N 118.490 -194 D H 8.360 -194 D HA 4.750 -194 D HB2 3.130 -194 D HB3 3.040 -194 D C 173.890 -194 D CA 56.060 -194 D CB 40.160 -194 D N 122.490 -195 A H 8.420 -195 A HA 4.960 -195 A HB 1.060 -195 A C 174.690 -195 A CA 50.960 -195 A CB 21.460 -195 A N 118.490 -196 H H 9.030 -196 H HA 5.580 -196 H HB2 2.520 -196 H HB3 2.910 -196 H HD2 7.250 -196 H HE1 8.460 -196 H C 173.190 -196 H CA 50.960 -196 H CB 33.860 -196 H CD2 117.560 -196 H CE1 141.460 -196 H N 120.590 -197 F H 8.900 -197 F HA 4.280 -197 F HB2 2.250 -197 F HB3 1.960 -197 F HD1 6.250 -197 F HD2 6.250 -197 F HE1 6.590 -197 F HE2 6.590 -197 F HZ 6.490 -197 F C 174.190 -197 F CA 56.560 -197 F CB 41.460 -197 F CD1 132.160 -197 F CD2 132.160 -197 F CE1 129.060 -197 F CE2 129.060 -197 F CZ 125.760 -197 F N 121.690 -198 D H 8.080 -198 D HA 4.370 -198 D HB2 3.000 -198 D HB3 0.580 -198 D C 179.390 -198 D CA 54.160 -198 D CB 40.260 -198 D N 122.090 -199 E H 9.930 -199 E HA 4.550 -199 E HB2 2.110 -199 E HB3 1.780 -199 E HG2 2.750 -199 E HG3 2.410 -199 E C 176.890 -199 E CA 56.360 -199 E CB 31.260 -199 E CG 36.560 -199 E N 130.890 -200 D H 8.900 -200 D HA 4.730 -200 D HB2 2.700 -200 D HB3 2.340 -200 D C 176.790 -200 D CA 56.560 -200 D CB 39.260 -200 D N 118.090 -201 E H 7.450 -201 E HA 4.710 -201 E HB2 1.230 -201 E HB3 0.630 -201 E HG2 2.570 -201 E HG3 1.790 -201 E C 175.890 -201 E CA 53.260 -201 E CB 27.560 -201 E CG 35.160 -201 E N 115.290 -202 R H 7.970 -202 R HA 4.430 -202 R HB2 1.840 -202 R HB3 1.470 -202 R HG2 1.590 -202 R HG3 1.160 -202 R HD2 3.090 -202 R HD3 3.020 -202 R C 173.390 -202 R CA 54.660 -202 R CB 29.260 -202 R CG 26.560 -202 R CD 42.960 -202 R N 125.790 -203 W H 9.270 -203 W HA 5.500 -203 W HB2 3.220 -203 W HB3 3.110 -203 W HD1 7.410 -203 W HE1 9.460 -203 W HE3 7.620 -203 W HZ2 7.280 -203 W HZ3 6.870 -203 W HH2 7.030 -203 W C 177.390 -203 W CA 55.760 -203 W CB 31.160 -203 W CE3 122.160 -203 W CZ3 120.260 -203 W CH2 123.460 -203 W N 129.790 -203 W NE1 123.600 -204 T H 9.320 -204 T HA 4.850 -204 T HB 4.340 -204 T HG2 0.730 -204 T C 175.090 -204 T CA 59.960 -204 T CB 71.660 -204 T CG2 20.560 -204 T N 111.890 -205 N H 8.420 -205 N HA 5.060 -205 N HB2 3.130 -205 N HB3 2.700 -205 N C 174.790 -205 N CA 51.260 -205 N CB 39.060 -205 N N 117.190 -206 N H 7.880 -206 N HA 4.940 -206 N HB2 3.330 -206 N HB3 3.010 -206 N HD21 7.570 -206 N HD22 6.750 -206 N C 173.590 -206 N CA 52.460 -206 N CB 38.360 -206 N N 118.690 -206 N ND2 110.100 -207 F H 7.570 -207 F HA 4.460 -207 F HB2 2.630 -207 F HB3 2.670 -207 F HD1 7.000 -207 F HD2 7.000 -207 F HE1 7.230 -207 F HE2 7.230 -207 F HZ 7.120 -207 F C 177.490 -207 F CA 58.560 -207 F CB 38.860 -207 F CD1 131.860 -207 F CD2 131.860 -207 F CE1 131.060 -207 F CE2 131.060 -207 F CZ 130.260 -207 F N 112.090 -208 R H 8.030 -208 R HA 4.060 -208 R HB2 1.830 -208 R HB3 1.670 -208 R HG2 1.450 -208 R HG3 1.350 -208 R HD2 3.130 -208 R HD3 3.130 -208 R C 175.290 -208 R CA 56.160 -208 R CB 30.060 -208 R CG 27.760 -208 R CD 43.460 -208 R N 123.190 -209 E H 8.560 -209 E HA 3.790 -209 E HB2 1.160 -209 E HB3 -0.050 -209 E HG2 2.190 -209 E HG3 1.970 -209 E C 178.190 -209 E CA 52.660 -209 E CB 27.760 -209 E CG 36.960 -209 E N 120.990 -210 Y H 8.280 -210 Y HA 3.800 -210 Y HB2 2.270 -210 Y HB3 1.990 -210 Y HD1 5.680 -210 Y HD2 5.680 -210 Y HE1 6.470 -210 Y HE2 6.470 -210 Y C 173.490 -210 Y CA 62.260 -210 Y CB 41.560 -210 Y CD1 138.160 -210 Y CD2 138.160 -210 Y CE1 118.860 -210 Y CE2 118.860 -210 Y N 124.090 -211 N H 8.450 -211 N HA 4.890 -211 N HB2 2.260 -211 N HB3 2.260 -211 N C 175.990 -211 N CA 55.060 -211 N CB 39.560 -211 N N 123.490 -212 L H 9.020 -212 L HA 4.480 -212 L HB2 1.960 -212 L HB3 1.640 -212 L HG 1.200 -212 L HD1 0.780 -212 L HD2 -0.040 -212 L C 177.190 -212 L CA 58.360 -212 L CB 41.560 -212 L CG 27.560 -212 L CD1 28.160 -212 L CD2 22.160 -212 L N 129.690 -213 H H 9.050 -213 H HA 4.090 -213 H HB2 3.790 -213 H HB3 3.190 -213 H HD2 7.900 -213 H HE1 8.060 -213 H C 175.990 -213 H CA 60.260 -213 H CB 28.260 -213 H N 119.690 -214 R H 8.910 -214 R HA 3.960 -214 R HB2 2.410 -214 R HB3 2.410 -214 R HG2 1.830 -214 R HG3 1.830 -214 R HD2 3.590 -214 R HD3 3.420 -214 R C 178.790 -214 R CA 58.360 -214 R CB 29.460 -214 R CG 26.360 -214 R CD 42.360 -214 R N 117.190 -215 V H 8.180 -215 V HA 4.050 -215 V HB 2.510 -215 V HG1 1.650 -215 V HG2 1.360 -215 V C 178.390 -215 V CA 67.160 -215 V CB 32.460 -215 V CG1 24.860 -215 V CG2 22.660 -215 V N 118.790 -216 A H 10.000 -216 A HA 4.010 -216 A HB 1.210 -216 A C 178.290 -216 A CA 55.960 -216 A CB 17.860 -216 A N 123.190 -217 A H 8.570 -217 A HA 3.840 -217 A HB 1.200 -217 A C 178.190 -217 A CA 56.760 -217 A CB 18.860 -217 A N 117.490 -218 H H 7.010 -218 H HA 4.400 -218 H HB2 3.860 -218 H HB3 3.080 -218 H HD2 6.850 -218 H HE1 7.890 -218 H C 176.190 -218 H CA 59.060 -218 H CB 28.560 -218 H CD2 127.360 -218 H CE1 137.460 -218 H N 113.090 -219 E H 8.940 -219 E HA 4.080 -219 E HB2 1.970 -219 E HB3 1.750 -219 E HG2 2.930 -219 E HG3 2.930 -219 E C 178.090 -219 E CA 58.160 -219 E CB 27.160 -219 E CG 32.060 -219 E N 115.490 -220 L H 8.670 -220 L HA 4.060 -220 L HB2 1.420 -220 L HB3 0.770 -220 L HG 1.520 -220 L HD1 -0.420 -220 L HD2 0.370 -220 L C 177.990 -220 L CA 56.360 -220 L CB 40.460 -220 L CG 26.660 -220 L CD1 23.160 -220 L CD2 21.560 -220 L N 115.890 -221 G H 7.220 -221 G HA2 3.890 -221 G HA3 2.440 -221 G C 177.790 -221 G CA 47.960 -221 G N 105.090 -222 H H 7.020 -222 H HA 5.010 -222 H HB2 3.750 -222 H HB3 2.730 -222 H HD2 6.980 -222 H HE1 6.700 -222 H C 179.590 -222 H CA 57.860 -222 H CB 27.560 -222 H CD2 127.860 -222 H CE1 138.160 -222 H N 119.690 -223 S H 8.060 -223 S HA 4.330 -223 S HB2 4.690 -223 S HB3 4.690 -223 S C 174.890 -223 S CA 62.960 -223 S N 117.390 -224 L H 7.170 -224 L HA 4.590 -224 L HB2 1.730 -224 L HB3 1.600 -224 L HG 2.060 -224 L HD1 0.420 -224 L HD2 0.940 -224 L C 177.890 -224 L CA 54.860 -224 L CB 42.660 -224 L CG 25.960 -224 L CD1 24.560 -224 L CD2 22.360 -224 L N 113.690 -225 G H 8.230 -225 G HA2 4.770 -225 G HA3 3.610 -225 G C 174.090 -225 G CA 44.660 -225 G N 107.790 -226 L H 8.360 -226 L HA 4.560 -226 L HB2 1.600 -226 L HB3 1.210 -226 L HG 1.450 -226 L HD1 0.910 -226 L HD2 0.820 -226 L C 177.690 -226 L CA 54.860 -226 L CB 42.460 -226 L CG 26.860 -226 L CD1 27.460 -226 L CD2 22.260 -226 L N 119.490 -227 S H 8.580 -227 S HA 4.700 -227 S HB2 4.010 -227 S HB3 3.940 -227 S C 173.690 -227 S CA 56.660 -227 S CB 64.860 -227 S N 117.790 -228 H H 8.480 -228 H HA 5.180 -228 H HB2 2.970 -228 H HB3 2.310 -228 H HD2 7.360 -228 H C 174.690 -228 H CA 56.760 -228 H CB 29.560 -228 H CD2 125.860 -228 H N 116.390 -229 S H 7.120 -229 S HA 4.860 -229 S HB2 4.340 -229 S HB3 3.310 -229 S C 175.790 -229 S CA 55.260 -229 S CB 65.060 -229 S N 114.690 -230 T H 8.650 -230 T HA 4.620 -230 T HB 4.680 -230 T HG2 1.360 -230 T C 174.290 -230 T CA 62.060 -230 T CB 69.160 -230 T CG2 21.660 -230 T N 114.290 -231 D H 8.850 -231 D HA 4.640 -231 D HB2 2.960 -231 D HB3 2.460 -231 D C 176.190 -231 D CA 53.860 -231 D CB 41.460 -231 D N 125.190 -232 I H 7.950 -232 I HA 2.620 -232 I HB 1.450 -232 I HG12 1.090 -232 I HG13 1.030 -232 I HG2 0.750 -232 I HD1 0.750 -232 I C 176.590 -232 I CA 62.860 -232 I CB 38.560 -232 I CG1 27.860 -232 I CG2 16.960 -232 I CD1 14.260 -232 I N 124.790 -233 G H 8.650 -233 G HA2 4.170 -233 G HA3 3.570 -233 G C 173.990 -233 G CA 44.660 -233 G N 109.190 -234 A H 8.070 -234 A HA 4.580 -234 A HB 1.870 -234 A C 179.490 -234 A CA 51.660 -234 A CB 19.160 -234 A N 123.490 -235 L H 12.260 -235 L HA 4.340 -235 L HB2 1.750 -235 L HB3 1.650 -235 L HG 1.770 -235 L HD1 0.690 -235 L HD2 0.920 -235 L C 181.190 -235 L CA 57.860 -235 L CB 41.660 -235 L CG 27.160 -235 L CD1 26.260 -235 L CD2 24.260 -235 L N 132.590 -236 M H 8.550 -236 M HA 4.850 -236 M HB2 2.450 -236 M HB3 2.450 -236 M HG2 2.860 -236 M HG3 2.720 -236 M HE 0.600 -236 M C 177.790 -236 M CA 53.560 -236 M CB 27.260 -236 M CG 30.260 -236 M CE 32.560 -236 M N 111.990 -237 Y H 8.120 -237 Y HA 4.950 -237 Y HB2 3.840 -237 Y HB3 3.000 -237 Y HD1 7.130 -237 Y HD2 7.130 -237 Y HE1 6.780 -237 Y HE2 6.780 -237 Y C 176.790 -237 Y CA 58.060 -237 Y CB 39.060 -237 Y CD1 134.460 -237 Y CD2 134.460 -237 Y CE1 118.060 -237 Y CE2 118.060 -237 Y N 128.490 -238 P HA 3.680 -238 P HB2 1.780 -238 P HB3 1.780 -238 P HG2 1.440 -238 P HG3 1.440 -238 P HD2 3.470 -238 P HD3 2.160 -238 P C 175.490 -238 P CA 64.460 -238 P CB 29.460 -238 P CG 27.260 -238 P CD 50.660 -239 S H 7.070 -239 S HA 4.540 -239 S HB2 3.960 -239 S HB3 3.920 -239 S C 173.990 -239 S CA 58.060 -239 S CB 64.760 -239 S N 112.890 -240 Y H 9.190 -240 Y HA 4.380 -240 Y HB2 3.200 -240 Y HB3 2.990 -240 Y HD1 7.250 -240 Y HD2 7.250 -240 Y HE1 7.060 -240 Y HE2 7.060 -240 Y C 174.690 -240 Y CA 60.460 -240 Y CB 38.760 -240 Y CD1 133.760 -240 Y CD2 133.760 -240 Y CE1 118.060 -240 Y CE2 118.060 -240 Y N 126.090 -241 T H 6.680 -241 T HA 4.200 -241 T HB 4.110 -241 T HG2 1.220 -241 T C 173.890 -241 T CA 60.360 -241 T CB 72.060 -241 T CG2 21.660 -241 T N 119.790 -242 F HA 4.470 -242 F HB2 3.270 -242 F HB3 3.270 -242 F HD1 7.370 -242 F HD2 7.370 -242 F C 178.990 -242 F CA 58.360 -242 F CB 38.760 -243 S HA 4.560 -243 S HB2 4.010 -243 S HB3 3.760 -243 S C 174.090 -243 S CA 57.060 -243 S CB 64.160 -244 G HA2 4.360 -244 G HA3 2.930 -244 G C 172.090 -244 G CA 45.860 -245 D H 7.630 -245 D HA 4.810 -245 D HB2 2.510 -245 D HB3 2.510 -245 D C 174.690 -245 D CA 53.160 -245 D CB 42.860 -245 D N 120.190 -246 V H 8.600 -246 V HA 4.190 -246 V HB 2.200 -246 V HG1 0.610 -246 V HG2 1.040 -246 V C 173.790 -246 V CA 62.460 -246 V CB 32.460 -246 V CG1 22.160 -246 V CG2 22.660 -246 V N 123.190 -247 Q H 8.390 -247 Q HA 4.580 -247 Q HB2 2.060 -247 Q HB3 1.730 -247 Q HG2 2.240 -247 Q HG3 2.240 -247 Q C 174.590 -247 Q CA 53.360 -247 Q CB 32.560 -247 Q CG 32.760 -247 Q N 123.990 -248 L H 8.560 -248 L HA 4.150 -248 L HB2 1.610 -248 L HB3 1.430 -248 L HG 1.250 -248 L HD1 0.430 -248 L HD2 -0.230 -248 L C 177.490 -248 L CA 55.060 -248 L CB 41.860 -248 L CG 26.560 -248 L CD1 27.260 -248 L CD2 22.360 -248 L N 119.290 -249 A H 9.940 -249 A HA 4.740 -249 A HB 1.630 -249 A C 178.490 -249 A CA 50.060 -249 A CB 21.160 -249 A N 126.290 -250 Q H 9.100 -250 Q HA 3.820 -250 Q HB2 2.260 -250 Q HB3 2.080 -250 Q HG2 2.560 -250 Q HG3 2.480 -250 Q C 177.790 -250 Q CA 59.360 -250 Q CB 27.660 -250 Q CG 33.360 -250 Q N 122.790 -251 D H 8.780 -251 D HA 4.440 -251 D HB2 2.950 -251 D HB3 2.300 -251 D C 178.990 -251 D CA 58.560 -251 D CB 44.260 -251 D N 114.790 -252 D H 7.090 -252 D HA 4.830 -252 D HB2 3.090 -252 D HB3 2.990 -252 D C 177.590 -252 D CA 57.360 -252 D CB 44.460 -252 D N 114.590 -253 I H 7.930 -253 I HA 3.640 -253 I HB 1.880 -253 I HG12 1.820 -253 I HG13 1.820 -253 I HG2 0.960 -253 I HD1 0.830 -253 I C 177.790 -253 I CA 65.860 -253 I CB 38.660 -253 I CG1 30.460 -253 I CG2 16.860 -253 I CD1 12.960 -253 I N 119.590 -254 D H 9.240 -254 D HA 4.460 -254 D HB2 2.810 -254 D HB3 2.780 -254 D C 180.290 -254 D CA 57.360 -254 D CB 39.960 -254 D N 118.990 -255 G H 8.100 -255 G HA2 4.080 -255 G HA3 3.970 -255 G C 176.290 -255 G CA 47.460 -255 G N 106.790 -256 I H 8.640 -256 I HA 4.660 -256 I HB 2.320 -256 I HG12 1.810 -256 I HG13 2.030 -256 I HG2 1.670 -256 I HD1 1.060 -256 I C 178.390 -256 I CA 61.160 -256 I CB 39.060 -256 I CG1 31.260 -256 I CG2 20.660 -256 I CD1 15.560 -256 I N 121.790 -257 Q H 8.850 -257 Q HA 4.450 -257 Q HB2 2.360 -257 Q HB3 1.790 -257 Q HG2 2.880 -257 Q HG3 3.070 -257 Q C 179.790 -257 Q CA 58.360 -257 Q CB 27.460 -257 Q CG 34.760 -257 Q N 123.490 -258 A H 7.970 -258 A HA 4.200 -258 A HB 1.620 -258 A C 178.390 -258 A CA 54.660 -258 A CB 18.060 -258 A N 122.290 -259 I H 7.010 -259 I HA 3.840 -259 I HB 1.610 -259 I HG12 1.870 -259 I HG13 1.870 -259 I HG2 0.120 -259 I HD1 0.870 -259 I C 177.490 -259 I CA 63.960 -259 I CB 39.960 -259 I CG1 27.060 -259 I CG2 17.960 -259 I CD1 14.160 -259 I N 113.990 -260 Y H 7.780 -260 Y HA 4.620 -260 Y HB2 3.420 -260 Y HB3 2.770 -260 Y HD1 7.390 -260 Y HD2 7.390 -260 Y HE1 7.390 -260 Y HE2 7.390 -260 Y C 175.790 -260 Y CA 60.060 -260 Y CB 41.060 -260 Y CD1 133.760 -260 Y CD2 133.760 -260 Y CE1 118.360 -260 Y CE2 118.360 -260 Y N 112.890 -261 G H 8.350 -261 G HA2 4.470 -261 G HA3 3.960 -261 G C 171.990 -261 G CA 44.060 -261 G N 108.690 -262 R H 7.940 -262 R HA 4.760 -262 R HB2 1.870 -262 R HB3 1.770 -262 R HG2 1.630 -262 R HG3 1.630 -262 R HD2 3.250 -262 R HD3 3.250 -262 R C 176.890 -262 R CA 55.260 -262 R CB 32.260 -262 R CG 27.160 -262 R CD 43.760 -262 R N 113.590 -263 S H 7.510 -263 S HA 4.130 -263 S HB2 3.810 -263 S HB3 3.730 -263 S C 174.590 -263 S CA 58.460 -263 S CB 63.660 -263 S N 113.690 -264 Q H 8.640 -264 Q HA 4.410 -264 Q HB2 2.180 -264 Q HB3 1.980 -264 Q HG2 2.410 -264 Q HG3 2.410 -264 Q C 175.290 -264 Q CA 55.660 -264 Q CB 29.560 -264 Q CG 33.860 -264 Q N 121.790 -265 N H 8.440 -265 N HA 5.020 -265 N HB2 2.880 -265 N HB3 2.710 -265 N C 173.190 -265 N CA 51.460 -265 N CB 38.960 -265 N N 120.590 -266 P HA 4.520 -266 P HB2 2.330 -266 P HB3 1.960 -266 P HG2 2.040 -266 P HG3 2.040 -266 P HD2 3.810 -266 P HD3 3.810 -266 P C 176.690 -266 P CA 63.260 -266 P CB 32.360 -266 P CG 27.260 -266 P CD 50.760 -267 V H 8.190 -267 V HA 4.110 -267 V HB 2.080 -267 V HG1 0.980 -267 V HG2 1.020 -267 V C 175.790 -267 V CA 62.360 -267 V CB 32.760 -267 V CG1 21.060 -267 V CG2 20.760 -267 V N 120.290 -268 Q H 8.360 -268 Q HA 4.710 -268 Q HB2 2.180 -268 Q HB3 2.020 -268 Q HG2 2.450 -268 Q HG3 2.450 -268 Q C 175.990 -268 Q CA 53.260 -268 Q CB 29.360 -268 Q CG 33.660 -268 Q N 125.490 -269 P HA 4.410 -269 P HB2 2.350 -269 P HB3 2.170 -269 P HG2 1.960 -269 P HG3 1.890 -269 P HD2 3.650 -269 P HD3 3.490 -269 P C 181.290 -269 P CA 64.760 -269 P CB 34.260 -269 P CG 24.960 -269 P CD 49.860 - -S2 -106 0.822977923003 N -108 0.868573231988 R -113 0.818815274688 H -119 0.908254994439 E -131 0.934795758906 D -155 0.66905263286 G -159 0.793157698226 I - -pH -6.50 diff --git a/train_model/shifts/R011_bmr4091.tab b/train_model/shifts/R011_bmr4091.tab deleted file mode 100644 index 6c7821c..0000000 --- a/train_model/shifts/R011_bmr4091.tab +++ /dev/null @@ -1,1772 +0,0 @@ -DATA SEQUENCE AEGEITTLPALPEDGGSGAFPPGHFKDPKRLYCKNGGFFLRIHPDGRVDGVREKSDPHIKLQLQAEERGVVSIKGVSANRYLAMKEDGRLLASKSVTDECFFFERLESNNYNTYRSRKYTSWYVALKRTGQYKLGSKTGPGQKAILFLPMSAKS - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - --7 A C 173.900 --7 A CA 51.490 --7 A HA 4.050 --7 A CB 19.090 --7 A HB 1.460 --6 E N 120.760 --6 E H 8.730 --6 E C 176.900 --6 E CA 56.690 --6 E HA 4.240 --6 E CB 29.890 --6 E HB2 2.030 --6 E HB3 1.940 --6 E CG 35.890 --6 E HG2 2.240 --6 E HG3 2.240 --5 G N 110.860 --5 G H 8.570 --5 G C 174.000 --5 G CA 44.990 --5 G HA2 3.870 --5 G HA3 3.870 --4 E N 120.360 --4 E H 8.070 --4 E C 176.500 --4 E CA 55.990 --4 E HA 4.260 --4 E CB 30.290 --4 E HB2 1.930 --4 E HB3 1.930 --4 E CG 35.890 --4 E HG2 2.160 --4 E HG3 2.160 --3 I N 122.760 --3 I H 8.340 --3 I CA 60.890 --3 I HA 4.190 --3 I CB 38.490 --3 I HB 1.820 --3 I HG12 1.470 --3 I HG13 1.150 --3 I HG2 0.830 --3 I CG1 26.990 --3 I CG2 17.390 --3 I HD1 0.830 --3 I CD1 12.590 --2 T N 119.160 --2 T H 8.300 --2 T C 174.500 --2 T CA 61.490 --2 T HA 4.360 --2 T CB 69.590 --2 T HB 4.140 --2 T HG2 1.130 --2 T CG2 21.190 --1 T N 117.460 --1 T H 8.110 --1 T C 174.100 --1 T CA 61.490 --1 T HA 4.270 --1 T CB 69.590 --1 T HB 4.090 --1 T HG2 1.120 --1 T CG2 21.390 -0 L N 126.560 -0 L H 8.260 -0 L C 175.100 -0 L CA 52.790 -0 L HA 4.550 -0 L CB 41.530 -0 L HB2 1.530 -0 L HB3 1.530 -0 L CG 26.790 -0 L HG 1.620 -0 L HD1 0.870 -0 L HD2 0.870 -0 L CD1 24.990 -0 L CD2 22.990 -1 P C 176.200 -1 P CA 62.590 -1 P HA 4.320 -1 P CB 31.890 -1 P HB2 2.200 -1 P HB3 1.830 -1 P CG 27.090 -1 P HG2 1.940 -1 P HG3 1.940 -1 P CD 50.290 -1 P HD2 3.780 -1 P HD3 3.580 -2 A N 124.360 -2 A H 8.250 -2 A C 177.400 -2 A CA 51.790 -2 A HA 4.240 -2 A CB 19.090 -2 A HB 1.280 -3 L N 123.060 -3 L H 8.250 -3 L C 175.500 -3 L CA 52.590 -3 L HA 4.550 -3 L CB 41.490 -3 L HB2 1.530 -3 L HB3 1.530 -3 L CG 26.790 -3 L HG 1.620 -3 L HD1 0.870 -3 L HD2 0.870 -3 L CD1 24.990 -3 L CD2 22.990 -4 P C 177.700 -4 P CA 62.890 -4 P HA 4.320 -4 P CB 31.790 -4 P HB2 2.220 -4 P HB3 1.850 -4 P CG 27.190 -4 P HG2 1.980 -4 P HG3 1.980 -4 P CD 50.290 -4 P HD2 3.770 -4 P HD3 3.580 -5 E N 121.060 -5 E H 8.600 -5 E C 176.500 -5 E CA 56.590 -5 E HA 4.170 -5 E CB 29.790 -5 E HB2 1.990 -5 E HB3 1.890 -5 E CG 35.990 -5 E HG2 2.210 -5 E HG3 2.210 -6 D N 121.060 -6 D H 8.250 -6 D C 177.000 -6 D CA 53.990 -6 D HA 4.540 -6 D CB 41.090 -6 D HB2 2.640 -6 D HB3 2.640 -7 G N 109.560 -7 G H 8.340 -7 G C 175.100 -7 G CA 45.490 -7 G HA2 4.550 -7 G HA3 3.880 -8 G N 108.860 -8 G H 8.350 -8 G C 174.600 -8 G CA 45.190 -8 G HA2 3.950 -8 G HA3 3.650 -9 S N 115.560 -9 S H 8.270 -9 S C 175.200 -9 S CA 58.590 -9 S HA 4.380 -9 S CB 63.590 -9 S HB2 3.860 -9 S HB3 3.860 -10 G N 110.860 -10 G H 8.420 -10 G C 173.600 -10 G CA 45.090 -10 G HA2 3.850 -10 G HA3 3.850 -11 A N 123.160 -11 A H 7.890 -11 A C 177.000 -11 A CA 51.990 -11 A HA 4.190 -11 A CB 19.090 -11 A HB 1.150 -12 F N 119.360 -12 F H 8.090 -12 F C 173.400 -12 F CA 55.290 -12 F HA 4.710 -12 F CB 39.190 -12 F HB2 2.810 -12 F HB3 2.710 -12 F HD1 7.090 -12 F HD2 7.090 -12 F CD1 131.890 -12 F CD2 131.890 -12 F CE1 129.190 -12 F CE2 129.190 -12 F HE1 7.200 -12 F HE2 7.200 -12 F HZ 7.390 -13 P C 174.800 -13 P CA 61.390 -13 P HA 4.740 -13 P CB 30.590 -13 P HB2 2.360 -13 P HB3 1.920 -13 P CG 27.190 -13 P HG2 1.990 -13 P HG3 1.990 -13 P CD 50.390 -13 P HD2 3.810 -13 P HD3 3.500 -14 P C 178.400 -14 P CA 63.790 -14 P HA 4.440 -14 P CB 31.790 -14 P HB2 2.330 -14 P HB3 1.880 -14 P CG 27.490 -14 P HG2 2.050 -14 P HG3 2.050 -14 P CD 50.290 -14 P HD2 3.830 -14 P HD3 3.640 -15 G N 108.760 -15 G H 8.700 -15 G C 174.900 -15 G CA 45.490 -15 G HA2 3.950 -15 G HA3 3.810 -16 H N 119.560 -16 H H 8.090 -16 H C 174.500 -16 H CA 57.190 -16 H HA 4.250 -16 H CB 29.490 -16 H HB2 3.080 -16 H HB3 2.850 -16 H HD2 6.080 -16 H CD2 119.590 -16 H CE1 136.390 -16 H HE1 7.950 -17 F N 117.060 -17 F H 8.070 -17 F C 176.000 -17 F CA 57.390 -17 F HA 4.540 -17 F CB 39.290 -17 F HB2 3.310 -17 F HB3 2.880 -17 F HD1 7.200 -17 F HD2 7.200 -17 F CD1 131.890 -17 F CD2 131.890 -17 F HE1 7.280 -17 F HE2 7.280 -18 K N 120.460 -18 K H 7.960 -18 K C 176.200 -18 K CA 57.190 -18 K HA 4.140 -18 K CB 32.990 -18 K HB2 1.740 -18 K HB3 1.740 -18 K CG 24.590 -18 K HG2 1.360 -18 K HG3 1.360 -18 K CD 28.890 -18 K HD2 1.680 -18 K HD3 1.680 -18 K CE 41.890 -18 K HE2 2.960 -18 K HE3 2.960 -19 D N 119.560 -19 D H 7.940 -19 D C 174.000 -19 D CA 52.290 -19 D HA 4.950 -19 D CB 40.690 -19 D HB2 2.700 -19 D HB3 2.490 -20 P C 175.500 -20 P CA 62.690 -20 P HA 4.720 -20 P CB 32.290 -20 P HB2 2.060 -20 P HB3 1.650 -20 P CG 26.990 -20 P HG2 1.980 -20 P HG3 1.900 -20 P CD 50.290 -20 P HD2 3.880 -20 P HD3 3.650 -21 K N 119.360 -21 K H 9.320 -21 K C 175.500 -21 K CA 53.490 -21 K HA 5.130 -21 K CB 37.590 -21 K HB2 1.730 -21 K HB3 1.350 -21 K CG 24.590 -21 K HG2 1.480 -21 K HG3 1.480 -21 K CD 28.790 -21 K HD2 1.610 -21 K HD3 1.610 -21 K CE 42.490 -21 K HE2 2.890 -21 K HE3 2.890 -22 R N 117.360 -22 R H 8.800 -22 R C 175.200 -22 R CA 54.190 -22 R HA 4.860 -22 R CB 33.490 -22 R HB2 1.850 -22 R HB3 1.460 -22 R CG 27.790 -22 R HG2 1.370 -22 R HG3 1.370 -22 R CD 43.390 -22 R HD2 2.460 -22 R HD3 2.460 -23 L N 125.260 -23 L H 10.350 -23 L C 174.400 -23 L CA 53.990 -23 L HA 4.890 -23 L CB 43.190 -23 L HB2 1.580 -23 L HB3 1.330 -23 L HD1 0.210 -23 L HD2 0.570 -23 L CD1 24.090 -23 L CD2 22.890 -24 Y N 126.960 -24 Y H 8.600 -24 Y C 173.700 -24 Y CA 56.790 -24 Y HA 4.280 -24 Y CB 40.090 -24 Y HB2 3.280 -24 Y HB3 2.860 -24 Y HD1 6.300 -24 Y HD2 6.300 -24 Y CD1 133.190 -24 Y CD2 133.190 -24 Y CE1 117.490 -24 Y CE2 117.490 -24 Y HE1 6.470 -24 Y HE2 6.470 -25 C N 130.360 -25 C H 9.320 -25 C C 174.700 -25 C CA 57.590 -25 C HA 4.350 -25 C CB 29.390 -25 C HB2 2.650 -25 C HB3 2.300 -26 K N 128.760 -26 K H 8.350 -26 K C 176.700 -26 K CA 57.690 -26 K HA 3.700 -26 K CB 33.890 -26 K HB2 1.670 -26 K HB3 1.400 -26 K CG 25.490 -26 K HG2 1.310 -26 K HG3 1.210 -26 K CD 29.190 -26 K HD2 1.190 -26 K HD3 0.900 -26 K CE 41.590 -26 K HE2 2.600 -26 K HE3 2.600 -27 N N 118.460 -27 N H 7.690 -27 N C 172.600 -27 N CA 50.990 -27 N HA 4.490 -27 N CB 37.090 -27 N HB2 3.190 -27 N HB3 1.910 -28 G N 108.460 -28 G H 7.650 -28 G C 174.800 -28 G CA 44.590 -28 G HA2 4.210 -28 G HA3 3.450 -29 G N 108.360 -29 G H 7.020 -29 G C 172.900 -29 G CA 46.390 -29 G HA2 3.310 -29 G HA3 2.780 -30 F N 113.060 -30 F H 5.820 -30 F C 174.700 -30 F CA 56.790 -30 F HA 3.890 -30 F CB 42.290 -30 F HB2 2.540 -30 F HB3 2.270 -30 F HD1 6.770 -30 F HD2 6.770 -30 F CD1 130.590 -30 F CD2 130.590 -30 F CE1 131.790 -30 F CE2 131.790 -30 F HE1 7.230 -30 F HE2 7.230 -30 F HZ 7.000 -30 F CZ 129.890 -31 F N 120.660 -31 F H 9.330 -31 F C 176.700 -31 F CA 56.790 -31 F HA 5.520 -31 F CB 40.190 -31 F HB2 3.290 -31 F HB3 2.920 -31 F HD1 7.190 -31 F HD2 7.190 -31 F CD1 131.890 -31 F CD2 131.890 -31 F CE1 131.390 -31 F CE2 131.390 -31 F HE1 7.400 -31 F HE2 7.400 -31 F HZ 7.400 -32 L N 123.560 -32 L H 8.340 -32 L C 174.100 -32 L CA 56.490 -32 L HA 4.320 -32 L CB 43.290 -32 L HB2 1.830 -32 L HB3 1.270 -32 L CG 27.090 -32 L HG 1.380 -32 L HD1 0.620 -32 L HD2 0.350 -32 L CD1 23.590 -32 L CD2 25.390 -33 R N 128.760 -33 R H 9.600 -33 R C 173.500 -33 R CA 55.490 -33 R HA 4.490 -33 R CB 33.290 -33 R HB2 2.520 -33 R HB3 1.060 -33 R CG 25.690 -33 R CD 44.990 -33 R HD2 3.000 -33 R HD3 2.690 -34 I N 123.260 -34 I H 7.430 -34 I C 174.600 -34 I CA 59.990 -34 I HA 4.310 -34 I CB 39.590 -34 I HB 1.400 -34 I HG2 0.460 -34 I CG1 27.090 -34 I HG12 0.780 -34 I HG13 0.780 -34 I CG2 16.990 -34 I HD1 0.580 -34 I CD1 13.690 -35 H N 125.060 -35 H H 8.750 -35 H C 176.000 -35 H CA 54.990 -35 H HA 4.130 -35 H CB 31.690 -35 H HB2 3.100 -35 H HB3 2.910 -35 H HD2 6.500 -35 H CD2 117.890 -35 H CE1 136.190 -35 H HE1 7.680 -36 P C 175.900 -36 P CA 64.690 -36 P HA 4.120 -36 P CB 31.690 -36 P HB2 2.370 -36 P HB3 2.000 -36 P CG 27.790 -36 P HG2 2.020 -36 P HG3 1.740 -36 P CD 49.790 -36 P HD2 3.290 -36 P HD3 2.720 -37 D N 114.460 -37 D H 7.890 -37 D C 177.600 -37 D CA 52.990 -37 D HA 4.480 -37 D CB 40.090 -37 D HB2 2.980 -37 D HB3 2.510 -38 G N 107.560 -38 G H 7.930 -38 G C 173.700 -38 G CA 45.290 -38 G HA2 4.550 -38 G HA3 3.610 -39 R N 119.860 -39 R H 7.700 -39 R C 175.200 -39 R CA 57.190 -39 R HA 4.370 -39 R CB 31.290 -39 R HB2 1.580 -39 R HB3 1.400 -39 R CG 28.190 -39 R HG2 1.500 -39 R HG3 1.500 -39 R CD 43.090 -39 R HD2 3.080 -39 R HD3 2.900 -40 V N 121.260 -40 V H 8.240 -40 V C 174.700 -40 V CA 60.690 -40 V HA 4.990 -40 V CB 34.690 -40 V HB 1.570 -40 V HG1 0.820 -40 V HG2 0.730 -40 V CG1 21.090 -40 V CG2 21.090 -41 D N 128.860 -41 D H 9.060 -41 D C 172.300 -41 D CA 53.290 -41 D HA 4.290 -41 D CB 40.490 -41 D HB2 3.130 -41 D HB3 3.000 -42 G N 103.860 -42 G H 8.090 -42 G C 172.200 -42 G CA 44.290 -42 G HA2 5.570 -42 G HA3 3.010 -43 V N 115.860 -43 V H 8.850 -43 V C 174.800 -43 V CA 59.990 -43 V HA 4.960 -43 V CB 36.190 -43 V HB 2.080 -43 V HG1 1.240 -43 V HG2 1.000 -43 V CG1 21.690 -43 V CG2 21.290 -44 R N 125.260 -44 R H 9.280 -44 R C 176.300 -44 R CA 57.790 -44 R HA 4.480 -44 R CB 30.090 -44 R HB2 1.850 -44 R HB3 1.620 -44 R CG 28.490 -44 R HG2 1.260 -44 R HG3 0.940 -44 R CD 42.890 -44 R HD2 2.860 -44 R HD3 2.790 -45 E N 119.460 -45 E H 7.050 -45 E C 175.400 -45 E CA 56.490 -45 E HA 4.310 -45 E CB 29.790 -45 E HB2 2.110 -45 E HB3 2.040 -45 E CG 36.290 -45 E HG2 2.430 -45 E HG3 2.430 -46 K N 124.960 -46 K H 8.430 -46 K C 176.100 -46 K CA 57.790 -46 K HA 3.490 -46 K CB 32.290 -46 K HB2 1.620 -46 K HB3 1.710 -46 K CG 24.490 -46 K HG2 1.200 -46 K HG3 1.200 -46 K CD 29.490 -46 K HD2 1.360 -46 K HD3 1.360 -46 K CE 41.690 -46 K HE2 2.920 -46 K HE3 2.920 -47 S N 112.260 -47 S H 8.110 -47 S C 174.200 -47 S CA 57.690 -47 S HA 4.230 -47 S CB 63.290 -47 S HB2 3.960 -47 S HB3 3.710 -48 D N 125.760 -48 D H 7.010 -48 D C 177.600 -48 D CA 52.790 -48 D HA 4.490 -48 D CB 43.090 -48 D HB2 2.650 -48 D HB3 2.540 -49 P C 179.200 -49 P CA 64.190 -49 P HA 4.190 -49 P CB 31.890 -49 P HB2 2.130 -49 P HB3 1.320 -49 P HG2 1.820 -49 P HG3 1.280 -49 P CD 50.290 -49 P CG 26.390 -49 P HD2 3.750 -49 P HD3 3.550 -50 H N 118.360 -50 H H 9.450 -50 H C 173.800 -50 H CA 58.590 -50 H HA 4.650 -50 H CB 28.290 -50 H HB2 3.610 -50 H HB3 2.590 -50 H HD2 6.850 -50 H CD2 119.190 -50 H CE1 137.290 -50 H HE1 7.790 -51 I N 107.760 -51 I H 6.750 -51 I C 175.200 -51 I CA 59.890 -51 I HA 5.090 -51 I CB 37.390 -51 I HB 2.360 -51 I HG2 0.680 -51 I CG1 23.990 -51 I HG12 1.700 -51 I HG13 0.760 -51 I CG2 16.790 -51 I HD1 0.320 -51 I CD1 15.090 -52 K N 120.260 -52 K H 6.550 -52 K C 175.200 -52 K CA 56.990 -52 K HA 4.180 -52 K CB 32.190 -52 K HB2 1.760 -52 K HB3 1.560 -52 K CG 25.790 -52 K HG2 1.050 -52 K HG3 1.050 -52 K CD 29.390 -52 K HD2 1.260 -52 K HD3 1.260 -52 K CE 41.890 -52 K HE2 2.830 -52 K HE3 2.830 -53 L N 129.860 -53 L H 9.680 -53 L C 175.400 -53 L CA 53.190 -53 L HA 5.380 -53 L CB 44.290 -53 L HB2 1.450 -53 L HB3 1.020 -53 L CG 25.990 -53 L HG 2.020 -53 L HD1 0.670 -53 L HD2 0.550 -53 L CD1 26.690 -53 L CD2 21.990 -54 Q N 120.260 -54 Q H 9.370 -54 Q C 175.000 -54 Q CA 53.990 -54 Q HA 4.570 -54 Q CB 31.390 -54 Q HB2 1.820 -54 Q HB3 1.670 -54 Q CG 33.590 -54 Q HG2 2.060 -54 Q HG3 2.060 -54 Q HE21 7.460 -54 Q HE22 6.520 -54 Q NE2 110.100 -55 L N 132.060 -55 L H 9.120 -55 L C 176.200 -55 L CA 54.690 -55 L HA 5.230 -55 L CB 42.090 -55 L HB2 1.630 -55 L HB3 1.440 -55 L CG 29.790 -55 L HG 1.570 -55 L HD1 0.770 -55 L HD2 0.650 -55 L CD1 26.190 -55 L CD2 24.590 -56 Q N 121.560 -56 Q H 8.310 -56 Q C 174.600 -56 Q CA 54.490 -56 Q HA 4.530 -56 Q CB 31.490 -56 Q HB2 1.980 -56 Q HB3 1.980 -56 Q CG 34.090 -56 Q HG2 2.180 -56 Q HG3 2.180 -56 Q HE21 7.730 -56 Q HE22 6.710 -56 Q NE2 110.000 -57 A N 128.560 -57 A H 8.450 -57 A C 177.600 -57 A CA 51.990 -57 A HA 4.700 -57 A CB 18.790 -57 A HB 1.090 -58 E N 126.860 -58 E H 8.400 -58 E C 176.200 -58 E CA 56.190 -58 E HA 4.420 -58 E CB 29.590 -58 E HB2 1.820 -58 E HB3 1.590 -58 E CG 34.190 -58 E HG2 2.050 -58 E HG3 2.050 -59 E N 119.660 -59 E H 8.530 -59 E C 175.100 -59 E CA 55.190 -59 E HA 4.250 -59 E CB 31.090 -59 E HB2 2.070 -59 E HB3 1.730 -59 E CG 36.190 -59 E HG2 2.060 -59 E HG3 2.060 -60 R N 120.460 -60 R H 8.590 -60 R C 178.100 -60 R CA 58.490 -60 R HA 4.080 -60 R CB 29.090 -60 R HB2 1.800 -60 R HB3 1.800 -60 R CG 26.690 -60 R HG2 1.640 -60 R HG3 1.640 -60 R CD 43.190 -60 R HD2 3.190 -60 R HD3 3.190 -61 G N 114.460 -61 G H 8.740 -61 G C 173.600 -61 G CA 45.990 -61 G HA2 4.360 -61 G HA3 4.100 -62 V N 121.960 -62 V H 8.320 -62 V C 176.000 -62 V CA 60.790 -62 V HA 5.090 -62 V CB 33.790 -62 V HB 1.770 -62 V HG1 0.670 -62 V HG2 0.680 -62 V CG1 22.490 -62 V CG2 21.690 -63 V N 119.860 -63 V H 9.710 -63 V C 175.800 -63 V CA 58.390 -63 V HA 5.830 -63 V CB 35.790 -63 V HB 2.360 -63 V HG1 1.000 -63 V HG2 1.000 -63 V CG1 21.890 -63 V CG2 18.890 -64 S N 114.660 -64 S H 8.730 -64 S C 173.800 -64 S CA 56.790 -64 S HA 5.140 -64 S CB 66.290 -64 S HB2 3.960 -64 S HB3 3.550 -65 I N 122.760 -65 I H 10.470 -65 I C 172.700 -65 I CA 61.590 -65 I HA 4.300 -65 I CB 40.390 -65 I HB 1.500 -65 I CG1 27.090 -65 I HG12 1.280 -65 I HG13 0.480 -65 I HG2 0.370 -65 I CG2 18.190 -65 I HD1 -0.190 -65 I CD1 11.890 -66 K N 127.560 -66 K H 8.760 -66 K C 177.500 -66 K CA 53.590 -66 K HA 4.580 -66 K CB 35.990 -66 K HB2 1.590 -66 K HB3 1.480 -66 K CG 24.790 -66 K HG2 0.570 -66 K HG3 -0.110 -66 K CD 29.290 -66 K HD2 1.250 -66 K HD3 1.250 -66 K CE 42.190 -66 K HE2 2.580 -66 K HE3 2.380 -67 G N 114.060 -67 G H 9.170 -67 G C 174.400 -67 G CA 46.690 -67 G HA2 4.200 -67 G HA3 3.340 -68 V N 128.160 -68 V H 7.890 -68 V C 178.200 -68 V CA 66.990 -68 V HA 3.290 -68 V CB 31.590 -68 V HB 1.780 -68 V HG1 0.530 -68 V HG2 0.820 -68 V CG1 22.290 -68 V CG2 20.690 -69 S N 115.760 -69 S H 9.320 -69 S C 176.800 -69 S CA 61.090 -69 S HA 4.180 -69 S CB 61.990 -69 S HB2 3.710 -69 S HB3 3.710 -70 A N 119.960 -70 A H 8.590 -70 A C 176.800 -70 A CA 52.990 -70 A HA 3.850 -70 A CB 19.190 -70 A HB 0.970 -71 N N 115.460 -71 N H 8.110 -71 N C 174.300 -71 N CA 53.090 -71 N HA 3.980 -71 N CB 37.090 -71 N HB2 3.270 -71 N HB3 2.370 -71 N HD21 7.430 -71 N HD22 6.690 -71 N ND2 108.200 -72 R N 112.260 -72 R H 6.630 -72 R C 173.400 -72 R CA 53.490 -72 R HA 4.660 -72 R CB 37.790 -72 R HB2 1.260 -72 R HB3 0.780 -72 R CG 28.490 -72 R HG2 1.650 -72 R HG3 1.150 -72 R CD 43.190 -72 R HD2 2.800 -72 R HD3 2.800 -73 Y N 120.560 -73 Y H 9.490 -73 Y C 175.800 -73 Y CA 57.090 -73 Y HA 4.870 -73 Y CB 40.390 -73 Y HB2 3.050 -73 Y HB3 2.650 -73 Y HD1 6.830 -73 Y HD2 6.830 -73 Y CD1 132.990 -73 Y CD2 132.990 -73 Y CE1 117.890 -73 Y CE2 117.890 -73 Y HE1 6.690 -73 Y HE2 6.690 -74 L N 124.360 -74 L H 9.080 -74 L C 174.300 -74 L CA 56.090 -74 L HA 4.040 -74 L CB 42.990 -74 L HB2 1.900 -74 L HB3 1.050 -74 L HD1 0.310 -74 L HD2 0.780 -74 L CD1 26.890 -74 L CD2 25.690 -75 A N 127.460 -75 A H 9.010 -75 A C 175.200 -75 A CA 50.290 -75 A HA 5.110 -75 A CB 22.490 -75 A HB 1.200 -76 M N 119.260 -76 M H 7.630 -76 M C 175.100 -76 M CA 53.490 -76 M HA 5.360 -76 M CB 35.590 -76 M HB2 2.430 -76 M HB3 2.070 -76 M CG 30.690 -76 M HG2 3.020 -76 M HG3 2.610 -76 M CE 15.890 -76 M HE 2.130 -77 K N 121.960 -77 K H 8.400 -77 K C 176.300 -77 K CA 52.990 -77 K HA 4.790 -77 K CB 31.690 -77 K HB2 2.090 -77 K HB3 1.930 -77 K CG 23.490 -77 K HG2 1.270 -77 K HG3 1.470 -77 K CD 25.090 -77 K HD2 1.560 -77 K HD3 1.560 -77 K CE 40.490 -77 K HE2 3.310 -77 K HE3 2.770 -78 E N 118.060 -78 E H 8.660 -78 E C 175.500 -78 E CA 58.290 -78 E CB 28.790 -78 E HB2 1.250 -78 E HB3 1.250 -78 E CG 35.090 -78 E HG2 2.200 -78 E HG3 2.200 -79 D N 116.460 -79 D H 7.810 -79 D C 177.100 -79 D CA 52.090 -79 D HA 4.570 -79 D CB 40.090 -79 D HB2 2.990 -79 D HB3 2.540 -80 G N 109.260 -80 G H 8.530 -80 G C 174.100 -80 G CA 44.390 -80 G HA2 3.620 -80 G HA3 3.390 -81 R N 118.760 -81 R H 7.410 -81 R C 174.200 -81 R CA 56.790 -81 R HA 3.980 -81 R CB 30.690 -81 R HB2 1.680 -81 R HB3 1.390 -81 R CG 27.290 -81 R HG2 1.700 -81 R HG3 1.700 -81 R CD 43.390 -81 R HD2 3.280 -81 R HD3 3.080 -82 L C 175.400 -82 L CA 52.490 -82 L HA 5.230 -82 L CB 43.190 -82 L HB2 0.920 -82 L HB3 0.920 -82 L HG 1.480 -82 L HD1 0.930 -82 L HD2 0.910 -82 L CD1 26.090 -82 L CD2 23.290 -83 L N 121.060 -83 L H 8.640 -83 L C 173.900 -83 L CA 54.190 -83 L HA 4.490 -83 L CB 44.690 -83 L HB2 1.710 -83 L HB3 1.420 -83 L HG 1.400 -83 L HD1 0.780 -83 L HD2 0.780 -83 L CD1 25.790 -83 L CD2 24.090 -84 A N 122.960 -84 A H 8.760 -84 A C 176.900 -84 A CA 49.990 -84 A HA 5.310 -84 A CB 22.090 -84 A HB 0.930 -85 S N 121.660 -85 S H 9.740 -85 S C 175.600 -85 S CA 56.190 -85 S HA 4.670 -85 S CB 65.490 -85 S HB2 3.790 -85 S HB3 3.790 -86 K N 126.360 -86 K H 9.370 -86 K C 176.200 -86 K CA 59.590 -86 K HA 4.240 -86 K CB 32.790 -86 K HB2 1.960 -86 K HB3 1.820 -86 K CG 25.390 -86 K HG2 1.580 -86 K HG3 1.500 -86 K CD 29.190 -86 K HD2 1.750 -86 K HD3 1.750 -86 K CE 41.690 -86 K HE2 2.990 -86 K HE3 2.990 -87 S N 110.860 -87 S H 7.680 -87 S C 173.000 -87 S CA 55.990 -87 S HA 4.720 -87 S CB 64.990 -87 S HB2 3.680 -87 S HB3 3.590 -88 V N 123.160 -88 V H 8.350 -88 V C 175.800 -88 V CA 62.990 -88 V HA 3.600 -88 V CB 30.790 -88 V HB 1.270 -88 V HG1 0.440 -88 V HG2 -0.060 -88 V CG1 21.290 -88 V CG2 20.490 -89 T N 119.760 -89 T H 7.240 -89 T C 174.400 -89 T CA 58.890 -89 T HA 4.650 -89 T CB 72.090 -89 T HB 4.500 -89 T HG2 0.990 -89 T CG2 20.890 -90 D N 117.760 -90 D H 8.770 -90 D C 177.600 -90 D CA 55.790 -90 D HA 4.250 -90 D CB 39.090 -90 D HB2 2.670 -90 D HB3 2.670 -91 E N 119.460 -91 E H 7.690 -91 E C 177.200 -91 E CA 57.290 -91 E HA 4.090 -91 E CB 30.090 -91 E HB2 2.900 -91 E HB3 1.670 -91 E CG 38.590 -91 E HG2 2.510 -91 E HG3 2.300 -92 C N 115.760 -92 C H 7.660 -92 C C 173.100 -92 C CA 57.790 -92 C HA 5.220 -92 C CB 27.590 -92 C HB2 3.070 -92 C HB3 2.520 -93 F N 115.460 -93 F H 6.390 -93 F C 175.100 -93 F CA 56.290 -93 F HA 5.090 -93 F CB 41.290 -93 F HB2 2.350 -93 F HB3 2.210 -93 F HD1 6.760 -93 F HD2 6.760 -93 F CD1 130.390 -93 F CD2 130.390 -93 F CE1 131.390 -93 F CE2 131.390 -93 F HE1 6.970 -93 F HE2 6.970 -93 F CZ 129.790 -93 F HZ 6.950 -94 F N 121.360 -94 F H 9.380 -94 F C 175.100 -94 F CA 56.390 -94 F HA 4.980 -94 F CB 42.990 -94 F HB2 2.890 -94 F HB3 2.630 -94 F HD1 6.900 -94 F HD2 6.900 -94 F CD1 131.490 -94 F CD2 131.490 -94 F CE1 130.290 -94 F CE2 130.290 -94 F HE1 7.140 -94 F HE2 7.140 -94 F CZ 128.990 -94 F HZ 6.970 -95 F N 122.360 -95 F H 10.230 -95 F C 176.100 -95 F CA 57.390 -95 F HA 5.270 -95 F CB 39.490 -95 F HB2 3.070 -95 F HB3 2.860 -95 F HD1 7.080 -95 F HD2 7.080 -95 F CD1 131.890 -95 F CD2 131.890 -95 F CE1 130.790 -95 F CE2 130.790 -95 F HE1 7.260 -95 F HE2 7.260 -95 F CZ 130.990 -95 F HZ 7.390 -96 E N 129.260 -96 E H 8.650 -96 E C 175.400 -96 E CA 54.290 -96 E HA 4.970 -96 E CB 32.290 -96 E HB2 2.180 -96 E HB3 1.850 -96 E CG 37.390 -96 E HG2 1.780 -96 E HG3 1.780 -97 R N 129.860 -97 R H 8.500 -97 R C 173.800 -97 R CA 54.190 -97 R HA 4.730 -97 R CB 33.790 -97 R HB2 1.830 -97 R HB3 1.570 -97 R CG 27.390 -97 R HG2 1.600 -97 R HG3 1.430 -97 R CD 43.290 -97 R HD2 3.170 -97 R HD3 3.170 -98 L N 127.260 -98 L H 8.320 -98 L C 176.800 -98 L CA 55.090 -98 L HA 4.760 -98 L CB 42.390 -98 L HB2 1.690 -98 L HB3 1.380 -98 L CG 25.790 -98 L HG 1.580 -98 L HD1 0.840 -98 L HD2 0.840 -98 L CD1 23.490 -98 L CD2 23.490 -99 E N 128.560 -99 E H 9.360 -99 E C 176.700 -99 E CA 55.190 -99 E HA 4.640 -99 E CB 30.090 -99 E HB2 2.120 -99 E HB3 1.890 -99 E CG 35.490 -99 E HG2 2.250 -99 E HG3 2.250 -100 S N 113.660 -100 S H 8.310 -100 S C 174.700 -100 S CA 59.090 -100 S HA 4.330 -100 S CB 63.390 -100 S HB2 3.870 -100 S HB3 3.870 -101 N N 118.960 -101 N H 8.690 -101 N C 174.100 -101 N CA 53.990 -101 N HA 4.430 -101 N CB 37.390 -101 N HB2 2.990 -101 N HB3 2.990 -101 N HD21 7.550 -101 N HD22 6.450 -101 N ND2 109.200 -102 N N 108.660 -102 N H 8.380 -102 N C 173.700 -102 N CA 55.390 -102 N HA 4.210 -102 N CB 37.290 -102 N HB2 3.000 -102 N HB3 2.880 -102 N HD21 7.330 -102 N HD22 6.840 -102 N ND2 110.600 -103 Y N 118.360 -103 Y H 7.770 -103 Y C 174.200 -103 Y CA 58.890 -103 Y HA 4.500 -103 Y CB 40.390 -103 Y HB2 3.140 -103 Y HB3 2.770 -103 Y HD1 7.070 -103 Y HD2 7.070 -103 Y CD1 133.790 -103 Y CD2 133.790 -103 Y CE1 118.190 -103 Y CE2 118.190 -103 Y HE1 6.810 -103 Y HE2 6.810 -104 N N 119.260 -104 N H 9.720 -104 N C 175.300 -104 N CA 51.290 -104 N HA 5.970 -104 N CB 42.390 -104 N HB2 2.780 -104 N HB3 2.380 -104 N HD21 6.710 -104 N HD22 6.210 -104 N ND2 104.700 -105 T N 107.260 -105 T H 8.690 -105 T C 173.500 -105 T CA 59.290 -105 T HA 5.120 -105 T CB 72.890 -105 T HB 4.540 -105 T HG2 1.230 -105 T CG2 21.990 -106 Y N 120.060 -106 Y H 10.620 -106 Y C 173.500 -106 Y CA 57.790 -106 Y HA 5.190 -106 Y CB 39.690 -106 Y HB2 2.460 -106 Y HB3 2.260 -106 Y HD1 6.650 -106 Y HD2 6.650 -106 Y CD1 131.690 -106 Y CD2 131.690 -106 Y CE1 117.890 -106 Y CE2 117.890 -106 Y HE1 6.550 -106 Y HE2 6.550 -107 R N 126.660 -107 R H 8.720 -107 R C 176.500 -107 R CA 53.990 -107 R HA 4.850 -107 R CB 34.890 -107 R HB2 1.890 -107 R HB3 1.580 -107 R CG 26.190 -107 R CD 42.990 -108 S N 120.960 -108 S H 8.790 -108 S C 173.500 -108 S CA 59.290 -108 S HA 3.900 -108 S CB 62.390 -108 S HB2 4.600 -108 S HB3 4.150 -109 R N 123.860 -109 R H 7.430 -109 R C 175.400 -109 R CA 56.890 -109 R HA 3.930 -109 R CB 30.990 -109 R HB2 1.360 -109 R HB3 0.410 -109 R CG 26.390 -109 R HG2 1.370 -109 R HG3 1.300 -109 R CD 43.890 -109 R HD2 2.830 -109 R HD3 2.310 -110 K N 118.860 -110 K H 7.500 -110 K C 176.200 -110 K CA 56.890 -110 K HA 3.840 -110 K CB 34.290 -110 K HB2 1.090 -110 K HB3 0.750 -110 K CG 24.990 -110 K HG2 0.530 -110 K HG3 0.320 -110 K CD 29.390 -110 K HD2 1.130 -110 K HD3 1.130 -110 K CE 42.190 -110 K HE2 2.800 -110 K HE3 2.720 -111 Y N 123.360 -111 Y H 7.970 -111 Y C 176.600 -111 Y CA 55.090 -111 Y HA 4.400 -111 Y CB 36.690 -111 Y HB2 2.700 -111 Y HB3 1.960 -111 Y HD1 6.750 -111 Y HD2 6.750 -111 Y CD1 133.290 -111 Y CD2 133.290 -111 Y CE1 117.290 -111 Y CE2 117.290 -111 Y HE1 6.950 -111 Y HE2 6.950 -112 T N 104.560 -112 T H 6.690 -112 T C 176.500 -112 T CA 64.390 -112 T HA 4.590 -112 T CB 69.290 -112 T HB 4.240 -112 T HG2 1.190 -112 T CG2 22.190 -113 S N 116.660 -113 S H 8.100 -113 S C 173.100 -113 S CA 58.090 -113 S HA 4.680 -113 S CB 63.590 -113 S HB2 4.010 -113 S HB3 3.760 -114 W N 122.260 -114 W H 8.270 -114 W C 174.400 -114 W CA 54.290 -114 W HA 5.180 -114 W CB 33.290 -114 W HB2 3.700 -114 W HB3 2.860 -114 W HD1 6.780 -114 W CD1 124.290 -114 W HE1 10.060 -114 W HH2 7.050 -114 W CH2 124.490 -114 W HZ3 6.600 -114 W NE1 125.300 -114 W CZ2 113.690 -114 W HZ2 7.350 -115 Y N 119.960 -115 Y H 8.290 -115 Y C 176.800 -115 Y CA 56.790 -115 Y HA 5.360 -115 Y CB 41.590 -115 Y HB2 3.480 -115 Y HB3 2.520 -115 Y HD1 7.280 -115 Y HD2 7.280 -115 Y CD1 133.790 -115 Y CD2 133.790 -115 Y CE1 117.390 -115 Y CE2 117.390 -115 Y HE1 6.750 -115 Y HE2 6.750 -116 V N 122.360 -116 V H 8.660 -116 V C 176.800 -116 V CA 63.890 -116 V HA 3.690 -116 V CB 32.390 -116 V HB 1.850 -116 V HG1 0.290 -116 V HG2 0.430 -116 V CG1 23.590 -116 V CG2 20.490 -117 A N 129.360 -117 A H 8.770 -117 A C 175.900 -117 A CA 51.790 -117 A HA 5.340 -117 A CB 25.890 -117 A HB 1.240 -118 L N 117.060 -118 L H 7.810 -118 L C 176.300 -118 L CA 53.290 -118 L HA 4.820 -118 L CB 44.890 -118 L HB2 2.160 -118 L HB3 1.020 -118 L HG 1.640 -118 L HD1 0.720 -118 L HD2 0.600 -118 L CD1 27.090 -118 L CD2 21.090 -119 K N 117.460 -119 K H 8.520 -119 K C 178.100 -119 K CA 55.790 -119 K HA 4.190 -119 K CB 35.190 -119 K HB2 2.000 -119 K HB3 1.630 -119 K CG 25.390 -120 R N 119.360 -120 R H 9.150 -120 R C 175.900 -120 R CA 57.790 -120 R HA 4.070 -120 R CB 29.090 -120 R HB2 1.800 -120 R HB3 1.800 -120 R CG 26.590 -120 R HG2 1.560 -120 R HG3 1.560 -120 R CD 43.290 -120 R HD2 3.120 -120 R HD3 3.120 -121 T N 104.660 -121 T H 6.710 -121 T C 176.400 -121 T CA 60.790 -121 T HA 4.170 -121 T CB 69.790 -121 T HB 4.390 -121 T HG2 1.150 -121 T CG2 22.090 -122 G N 113.060 -122 G H 7.700 -122 G C 171.900 -122 G CA 43.990 -122 G HA2 3.090 -122 G HA3 1.730 -123 Q N 115.360 -123 Q H 6.490 -123 Q C 176.000 -123 Q CA 53.190 -123 Q HA 4.600 -123 Q CB 29.890 -123 Q HB2 1.900 -123 Q HB3 1.310 -123 Q CG 33.390 -123 Q HG2 2.180 -123 Q HG3 2.180 -123 Q HE21 7.550 -123 Q HE22 6.950 -123 Q NE2 112.500 -124 Y N 117.960 -124 Y H 8.510 -124 Y C 173.000 -124 Y CA 58.090 -124 Y HA 4.850 -124 Y CB 38.290 -124 Y HB2 3.380 -124 Y HB3 2.590 -124 Y HD1 7.130 -124 Y HD2 7.130 -124 Y CD1 134.090 -124 Y CD2 134.090 -124 Y CE1 117.790 -124 Y CE2 117.790 -124 Y HE1 6.920 -124 Y HE2 6.920 -125 K N 123.560 -125 K H 8.110 -125 K C 174.400 -125 K CA 53.790 -125 K HA 4.190 -125 K CB 35.190 -125 K HB2 1.540 -125 K HB3 1.080 -125 K CG 25.390 -125 K HG2 1.290 -125 K HG3 1.290 -125 K CD 30.690 -125 K HD2 1.290 -125 K HD3 1.170 -125 K HE2 2.750 -125 K HE3 2.750 -126 L N 127.460 -126 L H 8.560 -126 L C 180.300 -126 L CA 55.490 -126 L HA 3.980 -126 L CB 42.790 -126 L HB2 1.410 -126 L HB3 1.220 -126 L CG 27.490 -126 L HG 1.570 -126 L HD1 0.820 -126 L HD2 0.820 -126 L CD1 24.390 -126 L CD2 24.090 -127 G N 110.460 -127 G H 9.710 -127 G C 175.200 -127 G CA 46.690 -127 G HA2 3.860 -127 G HA3 3.600 -128 S N 110.560 -128 S H 6.310 -128 S C 175.100 -128 S CA 58.190 -128 S HA 3.180 -128 S CB 61.990 -128 S HB2 3.740 -128 S HB3 2.780 -129 K N 120.460 -129 K H 7.730 -129 K C 177.000 -129 K CA 54.490 -129 K HA 4.570 -129 K CB 32.090 -129 K HB2 2.040 -129 K HB3 1.650 -129 K CG 24.790 -129 K HG2 1.370 -129 K HG3 1.250 -129 K CD 28.090 -129 K HD2 1.580 -129 K HD3 1.580 -129 K CE 41.990 -129 K HE2 2.890 -129 K HE3 2.820 -130 T N 110.460 -130 T H 7.390 -130 T C 174.000 -130 T CA 60.990 -130 T HA 4.880 -130 T CB 72.890 -130 T HB 4.110 -130 T HG2 1.340 -130 T CG2 22.590 -131 G H 6.570 -131 G C 169.000 -131 G CA 45.090 -131 G HA2 4.340 -131 G HA3 4.340 -132 P C 177.900 -132 P CA 62.890 -132 P HA 4.020 -132 P CB 31.990 -132 P HB2 2.270 -132 P HB3 1.880 -132 P CG 27.190 -132 P HG2 2.070 -132 P HG3 2.070 -132 P CD 49.490 -132 P HD2 3.850 -132 P HD3 3.850 -133 G N 110.160 -133 G H 8.570 -133 G C 174.300 -133 G CA 45.190 -133 G HA2 3.960 -133 G HA3 3.590 -134 Q N 117.860 -134 Q H 6.680 -134 Q C 177.100 -134 Q CA 54.990 -134 Q HA 4.220 -134 Q CB 28.890 -134 Q HB2 2.210 -134 Q HB3 1.820 -134 Q CG 32.990 -134 Q HG2 2.350 -134 Q HG3 2.350 -135 K N 124.460 -135 K H 8.880 -135 K C 177.700 -135 K CA 59.290 -135 K HA 3.700 -135 K CB 32.190 -135 K HB2 1.570 -135 K HB3 1.240 -135 K CG 25.690 -135 K HG2 1.570 -135 K HG3 1.410 -135 K CD 29.290 -135 K HD2 1.500 -135 K HD3 1.500 -135 K CE 41.390 -135 K HE2 2.900 -135 K HE3 2.900 -136 A N 114.560 -136 A H 7.740 -136 A C 175.500 -136 A CA 54.190 -136 A HA 3.960 -136 A CB 21.090 -136 A HB 1.330 -137 I N 101.360 -137 I H 6.120 -137 I C 175.500 -137 I CA 59.490 -137 I HA 5.070 -137 I CB 38.290 -137 I HB 2.330 -137 I HG2 0.730 -137 I CG1 24.490 -137 I HG12 1.370 -137 I HG13 1.370 -137 I CG2 17.490 -137 I HD1 0.170 -137 I CD1 13.690 -138 L N 122.060 -138 L H 6.970 -138 L C 175.920 -138 L CA 53.890 -138 L HA 4.730 -138 L CB 42.390 -138 L HB2 1.680 -138 L HB3 0.880 -138 L HG 0.880 -138 L HD1 0.660 -138 L HD2 0.530 -138 L CD1 22.190 -138 L CD2 26.490 -139 F N 121.060 -139 F H 9.770 -139 F C 174.600 -139 F CA 56.390 -139 F HA 5.560 -139 F CB 44.090 -139 F HB2 3.090 -139 F HB3 2.650 -139 F HD1 7.190 -139 F HD2 7.190 -139 F CD1 131.790 -139 F CD2 131.790 -139 F CE1 130.790 -139 F CE2 130.790 -139 F HE1 7.320 -139 F HE2 7.320 -139 F CZ 128.990 -139 F HZ 6.950 -140 L N 128.760 -140 L H 10.240 -140 L C 175.400 -140 L CA 51.190 -140 L HA 4.960 -140 L CB 44.590 -140 L HB2 1.920 -140 L HB3 0.870 -140 L CG 26.690 -140 L HG 1.230 -140 L HD1 0.620 -140 L HD2 0.560 -140 L CD1 25.590 -140 L CD2 23.990 -141 P C 176.500 -141 P CA 61.490 -141 P HA 5.190 -141 P CB 30.590 -141 P HB2 1.950 -141 P HB3 1.950 -141 P CG 27.890 -141 P HG2 2.220 -141 P HG3 1.970 -141 P CD 51.290 -141 P HD2 4.400 -141 P HD3 3.850 -142 M N 125.460 -142 M H 9.440 -142 M C 175.400 -142 M CA 54.390 -142 M HA 4.670 -142 M CB 36.390 -142 M HB2 2.270 -142 M HB3 1.820 -142 M CG 31.890 -142 M HG2 2.680 -142 M HG3 2.420 -142 M CE 16.890 -142 M HE 1.880 -143 S N 115.860 -143 S H 8.730 -143 S C 175.200 -143 S CA 59.090 -143 S HA 4.330 -143 S CB 63.390 -143 S HB2 3.970 -143 S HB3 3.790 -144 A N 127.360 -144 A H 8.460 -144 A C 176.100 -144 A CA 51.190 -144 A HA 4.360 -144 A CB 18.890 -144 A HB 1.100 -145 K N 119.960 -145 K H 8.010 -145 K C 175.900 -145 K CA 56.590 -145 K HA 4.170 -145 K CB 32.990 -145 K HB2 1.770 -145 K HB3 1.640 -145 K CG 24.590 -145 K HG2 1.360 -145 K HG3 1.360 -145 K CD 28.890 -145 K HD2 2.220 -145 K HD3 2.220 -145 K CE 41.790 -145 K HE2 2.920 -145 K HE3 2.920 -146 S N 122.060 -146 S H 7.820 -146 S C 178.700 -146 S CA 59.890 -146 S HA 4.110 -146 S CB 64.490 -146 S HB2 3.750 -146 S HB3 3.750 - -S2 -15 0.297787874285 G -26 0.823079489899 K -82 0.930238365807 L -99 0.831016565216 E -108 0.827287640535 S -111 0.834869720338 Y -126 0.836970576916 L -144 0.740245205524 A - -pH -5.50 diff --git a/train_model/shifts/R012_bmr4077.tab b/train_model/shifts/R012_bmr4077.tab deleted file mode 100644 index c579c53..0000000 --- a/train_model/shifts/R012_bmr4077.tab +++ /dev/null @@ -1,1311 +0,0 @@ -DATA SEQUENCE GVQVETISPGDGRTFPKRGQTCVVHYTGMLEDGKKFDSSRDRNKPFKFMLGKQEVIRGWEEGVAQMSVGQRAKLTISPDYAYGATGHPGIIPPHATLVFDVELLKLE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 G HA2 3.240 -1 G HA3 2.700 -1 G C 169.010 -1 G CA 41.940 -2 V H 8.580 -2 V HA 5.270 -2 V HB 1.890 -2 V HG1 1.000 -2 V HG2 0.870 -2 V C 172.910 -2 V CA 58.140 -2 V CB 35.140 -2 V CG1 18.440 -2 V CG2 22.340 -2 V N 120.260 -3 Q H 8.590 -3 Q HA 4.720 -3 Q HB2 2.130 -3 Q HB3 1.990 -3 Q HG2 2.330 -3 Q HG3 2.330 -3 Q C 174.910 -3 Q CA 53.740 -3 Q CB 31.540 -3 Q CG 33.840 -3 Q N 127.160 -4 V H 8.850 -4 V HA 4.580 -4 V HB 2.050 -4 V HG1 0.670 -4 V HG2 0.800 -4 V C 175.610 -4 V CA 61.840 -4 V CB 33.140 -4 V CG1 20.540 -4 V CG2 21.140 -4 V N 125.060 -5 E H 9.040 -5 E HA 4.800 -5 E HB2 2.130 -5 E HB3 1.980 -5 E HG2 2.250 -5 E HG3 2.170 -5 E C 175.910 -5 E CA 54.040 -5 E CB 32.840 -5 E CG 36.540 -5 E N 128.260 -6 T H 9.160 -6 T HA 3.930 -6 T HB 4.100 -6 T HG2 1.140 -6 T C 173.510 -6 T CA 66.540 -6 T CB 68.540 -6 T CG2 22.340 -6 T N 123.960 -7 I H 9.360 -7 I HA 4.110 -7 I HB 1.350 -7 I HG12 1.580 -7 I HG13 1.090 -7 I HG2 0.910 -7 I HD1 0.750 -7 I C 175.810 -7 I CA 63.140 -7 I CB 39.340 -7 I CG1 27.840 -7 I CG2 16.640 -7 I CD1 13.240 -7 I N 129.160 -8 S H 8.330 -8 S HA 5.040 -8 S HB2 3.920 -8 S HB3 3.810 -8 S CA 55.240 -8 S CB 64.440 -8 S N 114.260 -9 P HA 4.370 -9 P HB2 2.340 -9 P HB3 2.130 -9 P HG2 2.080 -9 P HG3 2.080 -9 P HD2 3.850 -9 P HD3 3.770 -9 P C 177.810 -9 P CA 63.640 -9 P CB 32.840 -9 P CG 27.140 -9 P CD 51.140 -10 G H 8.470 -10 G HA2 4.170 -10 G HA3 3.550 -10 G C 174.210 -10 G CA 44.040 -10 G N 107.460 -11 D H 8.040 -11 D HA 4.330 -11 D HB2 3.020 -11 D HB3 2.770 -11 D C 178.410 -11 D CA 54.540 -11 D CB 39.340 -11 D N 118.460 -12 G H 8.670 -12 G HA2 4.050 -12 G HA3 3.500 -12 G C 173.410 -12 G CA 45.840 -12 G N 107.860 -13 R H 8.530 -13 R HA 4.740 -13 R HB2 1.780 -13 R HB3 1.580 -13 R HG2 1.580 -13 R HG3 1.470 -13 R HD2 3.200 -13 R HD3 3.200 -13 R C 175.010 -13 R CA 56.540 -13 R CB 34.440 -13 R CG 26.840 -13 R CD 43.040 -13 R N 117.460 -14 T H 10.270 -14 T HA 4.240 -14 T HB 4.280 -14 T HG2 1.130 -14 T C 172.610 -14 T CA 61.840 -14 T CB 65.940 -14 T CG2 22.440 -14 T N 124.960 -15 F H 8.110 -15 F HA 5.260 -15 F HB2 3.130 -15 F HB3 2.640 -15 F HD1 7.080 -15 F HD2 7.080 -15 F HE1 7.150 -15 F HE2 7.150 -15 F CA 54.540 -15 F CB 39.640 -15 F CD1 132.440 -15 F CD2 132.440 -15 F CE1 130.540 -15 F CE2 130.540 -15 F N 124.360 -16 P HA 4.400 -16 P HB2 2.080 -16 P HB3 1.710 -16 P HG2 2.130 -16 P HG3 1.850 -16 P HD2 4.260 -16 P HD3 4.100 -16 P C 175.610 -16 P CA 62.840 -16 P CB 33.340 -16 P CG 28.440 -16 P CD 51.340 -17 K H 8.480 -17 K HA 4.640 -17 K HB2 1.860 -17 K HB3 1.570 -17 K HG2 1.530 -17 K HG3 1.530 -17 K HD2 1.710 -17 K HD3 1.640 -17 K HE2 3.040 -17 K HE3 3.040 -17 K C 176.210 -17 K CA 53.440 -17 K CB 34.640 -17 K CG 24.740 -17 K CD 28.640 -17 K CE 42.540 -17 K N 120.960 -18 R H 8.440 -18 R HA 3.700 -18 R HB2 1.820 -18 R HB3 1.820 -18 R HG2 1.790 -18 R HG3 1.540 -18 R HD2 3.270 -18 R HD3 3.270 -18 R CA 58.640 -18 R CB 29.740 -18 R CG 28.140 -18 R CD 43.240 -18 R N 120.160 -19 G H 8.870 -19 G HA2 4.420 -19 G HA3 3.670 -19 G C 174.210 -19 G CA 44.840 -19 G N 112.360 -20 Q H 8.130 -20 Q HA 4.530 -20 Q HB2 2.290 -20 Q HB3 1.940 -20 Q HG2 2.340 -20 Q HG3 2.300 -20 Q C 175.010 -20 Q CA 56.040 -20 Q CB 30.740 -20 Q CG 35.740 -20 Q N 118.460 -21 T H 8.730 -21 T HA 4.500 -21 T HB 3.950 -21 T HG2 0.870 -21 T C 174.010 -21 T CA 62.840 -21 T CB 68.840 -21 T CG2 21.340 -21 T N 119.160 -22 C H 8.830 -22 C HA 4.400 -22 C HB2 2.180 -22 C HB3 2.000 -22 C C 172.910 -22 C CA 57.940 -22 C CB 29.140 -22 C N 125.460 -23 V H 8.130 -23 V HA 4.660 -23 V HB 2.080 -23 V HG1 0.800 -23 V HG2 0.670 -23 V C 175.910 -23 V CA 61.840 -23 V CB 31.540 -23 V CG1 21.340 -23 V CG2 19.740 -23 V N 123.160 -24 V H 9.660 -24 V HA 5.930 -24 V HB 2.550 -24 V HG1 1.050 -24 V HG2 1.540 -24 V C 175.810 -24 V CA 58.440 -24 V CB 36.240 -24 V CG1 21.640 -24 V CG2 21.140 -24 V N 119.060 -25 H H 8.490 -25 H HA 5.870 -25 H HB2 2.890 -25 H HB3 2.770 -25 H HD2 7.000 -25 H HE1 7.140 -25 H C 176.410 -25 H CA 54.540 -25 H CB 35.740 -25 H CD2 117.140 -25 H CE1 136.040 -25 H N 117.860 -26 Y H 10.090 -26 Y HA 6.700 -26 Y HB2 3.400 -26 Y HB3 3.240 -26 Y HD1 7.170 -26 Y HD2 7.070 -26 Y HE1 6.920 -26 Y HE2 6.350 -26 Y C 174.010 -26 Y CA 55.840 -26 Y CB 44.840 -26 Y CD1 132.040 -26 Y CD2 131.840 -26 Y CE1 117.140 -26 Y CE2 118.140 -26 Y N 118.060 -27 T H 9.070 -27 T HA 4.830 -27 T HB 4.110 -27 T HG2 1.320 -27 T C 173.410 -27 T CA 62.840 -27 T CB 71.740 -27 T CG2 21.840 -27 T N 116.760 -28 G H 9.300 -28 G HA2 4.200 -28 G HA3 2.420 -28 G CA 45.340 -28 G N 114.560 -29 M H 9.090 -29 M HA 5.220 -29 M HB2 1.990 -29 M HB3 1.870 -29 M HG2 2.400 -29 M HG3 2.070 -29 M HE 1.940 -29 M C 175.710 -29 M CA 54.240 -29 M CB 37.840 -29 M CG 31.740 -29 M CE 16.040 -29 M N 124.960 -30 L H 8.410 -30 L HA 4.850 -30 L HB2 2.230 -30 L HB3 1.970 -30 L HG 1.990 -30 L HD1 1.080 -30 L HD2 0.880 -30 L C 179.210 -30 L CA 53.940 -30 L CB 41.440 -30 L CG 27.840 -30 L CD1 25.840 -30 L CD2 22.940 -30 L N 118.960 -31 E H 8.880 -31 E HA 3.840 -31 E HB2 2.120 -31 E HB3 2.120 -31 E HG2 2.330 -31 E HG3 2.270 -31 E C 176.410 -31 E CA 59.440 -31 E CB 29.740 -31 E CG 36.240 -31 E N 120.060 -32 D H 7.930 -32 D HA 4.460 -32 D HB2 3.010 -32 D HB3 2.640 -32 D C 177.110 -32 D CA 53.440 -32 D CB 39.840 -32 D N 115.060 -33 G H 8.280 -33 G HA2 4.300 -33 G HA3 3.670 -33 G C 174.210 -33 G CA 44.840 -33 G N 107.960 -34 K H 7.870 -34 K HA 4.180 -34 K HB2 1.960 -34 K HB3 1.830 -34 K HG2 1.490 -34 K HG3 1.360 -34 K HD2 1.790 -34 K HD3 1.740 -34 K HE2 3.040 -34 K HE3 3.040 -34 K C 176.310 -34 K CA 56.840 -34 K CB 32.540 -34 K CG 24.740 -34 K CD 29.140 -34 K CE 41.940 -34 K N 121.060 -35 K H 8.580 -35 K HA 4.530 -35 K HB2 1.770 -35 K HB3 1.770 -35 K HG2 1.460 -35 K HG3 1.150 -35 K HD2 1.660 -35 K HD3 1.660 -35 K HE2 2.950 -35 K HE3 2.840 -35 K C 175.610 -35 K CA 56.340 -35 K CB 32.840 -35 K CG 24.440 -35 K CD 29.740 -35 K CE 40.940 -35 K N 127.560 -36 F H 8.510 -36 F HA 5.170 -36 F HB2 3.360 -36 F HB3 2.730 -36 F HD1 6.990 -36 F HD2 6.990 -36 F HE1 7.060 -36 F HE2 7.060 -36 F HZ 6.650 -36 F C 174.910 -36 F CA 56.040 -36 F CB 40.940 -36 F CD1 132.040 -36 F CD2 132.040 -36 F CE1 131.040 -36 F CE2 131.040 -36 F CZ 129.240 -36 F N 120.860 -37 D H 7.030 -37 D HA 4.910 -37 D HB2 3.610 -37 D HB3 2.630 -37 D C 175.010 -37 D CA 54.540 -37 D CB 44.140 -37 D N 117.960 -38 S H 8.450 -38 S HA 4.870 -38 S HB2 4.120 -38 S HB3 3.650 -38 S C 175.610 -38 S CA 56.840 -38 S CB 64.940 -38 S N 118.260 -39 S H 8.430 -39 S HA 4.050 -39 S HB2 5.030 -39 S HB3 3.640 -39 S C 177.110 -39 S CA 61.540 -39 S CB 61.540 -39 S N 124.760 -40 R H 7.810 -40 R HA 3.630 -40 R HB2 1.490 -40 R HB3 1.450 -40 R HG2 1.050 -40 R HG3 0.600 -40 R HD2 2.900 -40 R HD3 2.750 -40 R C 180.010 -40 R CA 58.640 -40 R CB 28.640 -40 R CG 28.940 -40 R CD 42.540 -40 R N 123.160 -41 D H 7.100 -41 D HA 4.360 -41 D HB2 2.820 -41 D HB3 2.730 -41 D CA 56.340 -41 D CB 40.140 -41 D N 118.060 -42 R H 6.790 -42 R HA 4.540 -42 R HB2 2.050 -42 R HB3 2.050 -42 R HG2 1.740 -42 R HG3 1.740 -42 R HD2 3.490 -42 R HD3 3.230 -42 R C 175.010 -42 R CA 55.540 -42 R CB 31.240 -42 R CG 28.640 -42 R CD 43.240 -42 R N 113.160 -43 N H 7.780 -43 N HA 4.440 -43 N HB2 3.240 -43 N HB3 2.710 -43 N C 174.210 -43 N CA 53.740 -43 N CB 37.540 -43 N N 115.760 -44 K H 7.480 -44 K HA 4.950 -44 K HB2 1.840 -44 K HB3 1.700 -44 K HG2 1.520 -44 K HG3 1.520 -44 K HD2 1.820 -44 K HD3 1.820 -44 K HE2 3.130 -44 K HE3 3.130 -44 K CA 53.140 -44 K CB 35.440 -44 K CG 24.240 -44 K CD 29.440 -44 K CE 41.940 -44 K N 115.060 -45 P HA 4.060 -45 P HB2 1.450 -45 P HB3 1.450 -45 P HG2 1.780 -45 P HG3 1.290 -45 P HD2 3.670 -45 P HD3 3.670 -45 P C 174.910 -45 P CA 62.840 -45 P CB 32.340 -45 P CG 26.540 -45 P CD 50.540 -46 F H 9.150 -46 F HA 4.980 -46 F HB2 3.650 -46 F HB3 3.110 -46 F HD1 7.320 -46 F HD2 7.320 -46 F HE1 6.890 -46 F HE2 6.890 -46 F HZ 6.750 -46 F C 172.910 -46 F CA 56.540 -46 F CB 41.940 -46 F CD1 130.640 -46 F CD2 130.640 -46 F CE1 131.040 -46 F CE2 131.040 -46 F CZ 129.640 -46 F N 123.860 -47 K H 7.270 -47 K HA 5.610 -47 K HB2 1.530 -47 K HB3 1.290 -47 K HG2 1.340 -47 K HG3 1.100 -47 K HD2 1.530 -47 K HD3 1.530 -47 K HE2 2.890 -47 K HE3 2.680 -47 K C 174.310 -47 K CA 53.740 -47 K CB 35.440 -47 K CG 25.540 -47 K CD 29.740 -47 K CE 41.440 -47 K N 124.360 -48 F H 8.110 -48 F HA 4.740 -48 F HB2 2.950 -48 F HB3 2.890 -48 F HD1 7.150 -48 F HD2 7.150 -48 F HE1 7.360 -48 F HE2 7.360 -48 F HZ 7.220 -48 F C 171.310 -48 F CA 54.940 -48 F CB 41.440 -48 F CD1 132.740 -48 F CD2 132.740 -48 F CE1 130.440 -48 F CE2 130.440 -48 F CZ 127.740 -48 F N 115.960 -49 M H 9.100 -49 M HA 4.700 -49 M HB2 1.870 -49 M HB3 1.830 -49 M HG2 2.180 -49 M HG3 2.180 -49 M HE 2.050 -49 M C 175.910 -49 M CA 54.240 -49 M CB 33.840 -49 M CG 32.540 -49 M CE 16.440 -49 M N 122.160 -50 L H 8.380 -50 L HA 4.330 -50 L HB2 1.930 -50 L HB3 1.260 -50 L HG 1.710 -50 L HD1 1.140 -50 L HD2 0.790 -50 L C 178.110 -50 L CA 56.540 -50 L CB 41.940 -50 L CG 27.140 -50 L CD1 24.740 -50 L CD2 25.740 -50 L N 130.160 -51 G H 10.740 -51 G HA2 4.310 -51 G HA3 3.850 -51 G C 174.810 -51 G CA 45.340 -51 G N 118.560 -52 K H 7.710 -52 K HA 4.490 -52 K HB2 2.130 -52 K HB3 1.760 -52 K HG2 1.600 -52 K HG3 1.400 -52 K HD2 2.130 -52 K HD3 2.130 -52 K HE2 3.060 -52 K HE3 3.000 -52 K C 175.610 -52 K CA 54.740 -52 K CB 33.340 -52 K CG 25.240 -52 K CD 33.340 -52 K CE 42.540 -52 K N 119.160 -53 Q H 8.990 -53 Q HA 4.060 -53 Q HB2 2.310 -53 Q HB3 2.310 -53 Q HG2 2.310 -53 Q HG3 2.310 -53 Q C 176.010 -53 Q CA 56.740 -53 Q CB 26.040 -53 Q CG 34.640 -53 Q N 116.060 -54 E H 9.220 -54 E HA 4.350 -54 E HB2 2.220 -54 E HB3 2.090 -54 E HG2 2.370 -54 E HG3 2.330 -54 E CA 57.140 -54 E CB 31.040 -54 E CG 37.040 -54 E N 117.060 -55 V H 6.980 -55 V HA 4.910 -55 V HB 1.420 -55 V HG1 0.300 -55 V HG2 0.650 -55 V C 175.710 -55 V CA 57.140 -55 V CB 36.540 -55 V CG1 22.140 -55 V CG2 19.000 -55 V N 106.360 -56 I H 6.960 -56 I HA 4.010 -56 I HB 2.330 -56 I HG12 1.390 -56 I HG13 0.750 -56 I HG2 0.230 -56 I HD1 0.920 -56 I C 177.110 -56 I CA 61.540 -56 I CB 38.340 -56 I CG1 25.540 -56 I CG2 18.240 -56 I CD1 13.740 -56 I N 108.860 -57 R H 8.780 -57 R HA 4.030 -57 R HB2 1.820 -57 R HB3 1.380 -57 R HG2 1.630 -57 R HG3 1.140 -57 R HD2 2.810 -57 R HD3 2.080 -57 R C 179.210 -57 R CA 59.940 -57 R CB 30.440 -57 R CG 26.840 -57 R CD 43.240 -57 R N 125.660 -58 G H 9.720 -58 G HA2 4.020 -58 G HA3 3.870 -58 G C 175.810 -58 G CA 47.440 -58 G N 100.360 -59 W H 7.800 -59 W HA 4.070 -59 W HB2 3.010 -59 W HB3 2.660 -59 W HD1 6.210 -59 W HE3 6.720 -59 W HZ2 6.290 -59 W HZ3 7.000 -59 W HH2 6.730 -59 W C 177.110 -59 W CA 62.040 -59 W CB 27.840 -59 W CD1 120.640 -59 W CE3 119.940 -59 W CZ2 112.140 -59 W CZ3 120.640 -59 W CH2 123.840 -59 W N 118.960 -60 E H 7.410 -60 E HA 4.210 -60 E HB2 2.200 -60 E HB3 2.200 -60 E HG2 2.420 -60 E HG3 2.250 -60 E C 178.610 -60 E CA 60.240 -60 E CB 29.740 -60 E CG 35.940 -60 E N 118.960 -61 E H 8.190 -61 E HA 4.280 -61 E HB2 2.210 -61 E HB3 1.910 -61 E HG2 2.470 -61 E HG3 2.290 -61 E C 179.210 -61 E CA 57.940 -61 E CB 30.240 -61 E CG 37.040 -61 E N 111.560 -62 G H 7.720 -62 G HA2 3.750 -62 G HA3 3.630 -62 G C 174.310 -62 G CA 47.140 -62 G N 106.860 -63 V H 8.790 -63 V HA 3.750 -63 V HB 2.270 -63 V HG1 1.100 -63 V HG2 0.730 -63 V C 177.210 -63 V CA 65.740 -63 V CB 30.740 -63 V CG1 22.440 -63 V CG2 23.440 -63 V N 120.260 -64 A H 6.560 -64 A HA 4.060 -64 A HB 1.600 -64 A C 177.810 -64 A CA 54.540 -64 A CB 18.740 -64 A N 115.060 -65 Q H 7.070 -65 Q HA 4.380 -65 Q HB2 2.430 -65 Q HB3 2.150 -65 Q HG2 2.570 -65 Q HG3 2.410 -65 Q C 175.710 -65 Q CA 55.540 -65 Q CB 29.940 -65 Q CG 34.440 -65 Q N 111.460 -66 M H 7.890 -66 M HA 4.820 -66 M HB2 2.150 -66 M HB3 1.990 -66 M HG2 2.670 -66 M HG3 1.930 -66 M HE 1.850 -66 M C 172.710 -66 M CA 55.040 -66 M CB 35.440 -66 M CG 31.540 -66 M CE 17.440 -66 M N 121.560 -67 S H 8.210 -67 S HA 4.870 -67 S HB2 3.760 -67 S HB3 2.410 -67 S C 176.210 -67 S CA 54.540 -67 S CB 65.940 -67 S N 107.360 -68 V H 7.700 -68 V HA 3.160 -68 V HB 1.860 -68 V HG1 0.910 -68 V HG2 0.930 -68 V C 176.310 -68 V CA 67.040 -68 V CB 31.540 -68 V CG1 21.340 -68 V CG2 23.140 -68 V N 118.660 -69 G H 8.840 -69 G HA2 4.430 -69 G HA3 3.870 -69 G C 174.110 -69 G CA 44.340 -69 G N 116.360 -70 Q H 8.630 -70 Q HA 4.080 -70 Q HB2 2.230 -70 Q HB3 2.230 -70 Q HG2 2.970 -70 Q HG3 2.200 -70 Q C 173.610 -70 Q CA 55.840 -70 Q CB 30.240 -70 Q CG 33.340 -70 Q N 122.760 -71 R H 8.850 -71 R HA 5.710 -71 R HB2 1.880 -71 R HB3 1.620 -71 R HG2 1.620 -71 R HG3 1.460 -71 R HD2 3.020 -71 R HD3 2.950 -71 R C 175.710 -71 R CA 53.940 -71 R CB 33.640 -71 R CG 27.440 -71 R CD 44.340 -71 R N 124.260 -72 A H 9.980 -72 A HA 5.190 -72 A HB 1.290 -72 A C 173.310 -72 A CA 50.840 -72 A CB 23.440 -72 A N 130.660 -73 K H 9.250 -73 K HA 5.280 -73 K HB2 1.790 -73 K HB3 1.670 -73 K HG2 1.330 -73 K HG3 1.200 -73 K HD2 1.650 -73 K HD3 1.650 -73 K HE2 2.820 -73 K HE3 2.820 -73 K C 176.210 -73 K CA 54.540 -73 K CB 34.440 -73 K CG 25.540 -73 K CD 29.440 -73 K CE 41.740 -73 K N 120.060 -74 L H 9.970 -74 L HA 5.450 -74 L HB2 1.760 -74 L HB3 1.270 -74 L HG 1.560 -74 L HD1 0.450 -74 L HD2 0.480 -74 L C 176.210 -74 L CA 53.440 -74 L CB 43.840 -74 L CG 28.440 -74 L CD1 24.440 -74 L CD2 24.740 -74 L N 129.460 -75 T H 8.880 -75 T HA 5.130 -75 T HB 4.040 -75 T HG2 1.110 -75 T C 175.610 -75 T CA 63.340 -75 T CB 68.840 -75 T CG2 20.840 -75 T N 121.060 -76 I H 9.980 -76 I HA 4.640 -76 I HB 1.920 -76 I HG12 0.860 -76 I HG13 0.860 -76 I HG2 1.250 -76 I HD1 1.060 -76 I C 174.110 -76 I CA 61.240 -76 I CB 41.440 -76 I CG1 27.640 -76 I CG2 21.340 -76 I CD1 15.640 -76 I N 129.160 -77 S H 8.370 -77 S HA 4.770 -77 S HB2 4.440 -77 S HB3 3.980 -77 S CA 57.640 -77 S CB 61.540 -77 S N 121.660 -78 P HA 4.550 -78 P HB2 2.160 -78 P HB3 2.160 -78 P HG2 2.090 -78 P HG3 1.820 -78 P HD2 3.880 -78 P HD3 3.880 -78 P C 180.010 -78 P CA 65.940 -78 P CB 31.040 -78 P CG 27.840 -78 P CD 49.840 -79 D H 9.530 -79 D HA 4.500 -79 D HB2 2.880 -79 D HB3 2.790 -79 D C 176.410 -79 D CA 55.040 -79 D CB 38.040 -79 D N 114.060 -80 Y H 8.180 -80 Y HA 4.500 -80 Y HB2 3.050 -80 Y HB3 2.860 -80 Y HD1 6.720 -80 Y HD2 6.720 -80 Y HE1 6.860 -80 Y HE2 6.860 -80 Y C 173.410 -80 Y CA 57.540 -80 Y CB 39.140 -80 Y CD1 130.340 -80 Y CD2 130.340 -80 Y CE1 118.540 -80 Y CE2 118.540 -80 Y N 123.060 -81 A H 7.970 -81 A HA 4.380 -81 A HB 1.530 -81 A C 175.810 -81 A CA 51.940 -81 A CB 19.040 -81 A N 125.260 -82 Y H 9.280 -82 Y HA 4.270 -82 Y HB2 3.240 -82 Y HB3 2.780 -82 Y HD1 7.250 -82 Y HD2 7.250 -82 Y HE1 6.580 -82 Y HE2 6.580 -82 Y C 176.310 -82 Y CA 59.240 -82 Y CB 37.540 -82 Y CD1 133.140 -82 Y CD2 133.140 -82 Y CE1 116.740 -82 Y CE2 116.740 -82 Y N 121.360 -83 G H 8.750 -83 G HA2 3.910 -83 G HA3 3.650 -83 G CA 46.640 -83 G N 108.260 -84 A HA 3.330 -84 A HB 1.500 -84 A C 177.210 -84 A CA 53.140 -84 A CB 19.040 -85 T H 7.880 -85 T HA 4.070 -85 T HB 4.310 -85 T HG2 1.270 -85 T C 177.210 -85 T CA 64.340 -85 T CB 69.340 -85 T CG2 21.840 -85 T N 109.360 -86 G H 7.360 -86 G HA2 3.840 -86 G HA3 3.470 -86 G C 172.010 -86 G CA 44.840 -86 G N 106.360 -87 H H 8.820 -87 H HA 4.900 -87 H HB2 2.350 -87 H HB3 1.710 -87 H HD2 6.530 -87 H HE1 7.810 -87 H CA 53.940 -87 H CB 32.040 -87 H CD2 119.240 -87 H CE1 138.140 -87 H N 121.260 -88 P HA 4.110 -88 P HB2 2.180 -88 P HB3 1.820 -88 P HG2 1.870 -88 P HG3 1.870 -88 P HD2 3.430 -88 P HD3 2.800 -88 P CA 64.940 -88 P CB 31.840 -88 P CG 26.840 -88 P CD 51.140 -89 G H 8.580 -89 G HA2 4.280 -89 G HA3 3.640 -89 G C 174.210 -89 G CA 45.640 -89 G N 112.660 -90 I H 8.060 -90 I HA 4.340 -90 I HB 1.440 -90 I HG12 1.590 -90 I HG13 1.070 -90 I HG2 0.800 -90 I HD1 0.940 -90 I C 173.610 -90 I CA 63.140 -90 I CB 42.240 -90 I CG1 27.140 -90 I CG2 17.740 -90 I CD1 13.540 -90 I N 117.160 -91 I H 8.170 -91 I HA 4.590 -91 I HB 1.420 -91 I HG12 0.540 -91 I HG13 0.540 -91 I HG2 0.960 -91 I HD1 -0.300 -91 I CA 55.040 -91 I CB 39.140 -91 I CG1 25.840 -91 I CG2 17.740 -91 I CD1 9.840 -91 I N 118.760 -92 P HA 4.790 -92 P HB2 2.410 -92 P HB3 1.980 -92 P HG2 2.020 -92 P HG3 2.020 -92 P HD2 3.850 -92 P HD3 3.420 -92 P CA 61.840 -92 P CB 31.040 -92 P CG 26.540 -92 P CD 51.640 -93 P HA 3.650 -93 P HB2 2.240 -93 P HB3 1.580 -93 P HG2 2.070 -93 P HG3 1.700 -93 P HD2 3.790 -93 P HD3 3.500 -93 P C 175.710 -93 P CA 63.640 -93 P CB 33.140 -93 P CG 27.840 -93 P CD 50.840 -94 H H 8.020 -94 H HA 3.860 -94 H HB2 3.270 -94 H HB3 3.240 -94 H HD2 7.020 -94 H HE1 7.980 -94 H C 173.610 -94 H CA 56.840 -94 H CB 27.840 -94 H CD2 119.240 -94 H CE1 137.840 -94 H N 115.360 -95 A H 7.740 -95 A HA 4.550 -95 A HB 1.310 -95 A C 177.210 -95 A CA 52.440 -95 A CB 20.340 -95 A N 121.560 -96 T H 8.500 -96 T HA 4.690 -96 T HB 4.020 -96 T HG2 1.080 -96 T C 174.110 -96 T CA 63.640 -96 T CB 69.340 -96 T CG2 20.840 -96 T N 123.060 -97 L H 8.740 -97 L HA 5.190 -97 L HB2 1.860 -97 L HB3 1.520 -97 L HG 1.920 -97 L HD1 1.310 -97 L HD2 0.930 -97 L C 175.010 -97 L CA 52.940 -97 L CB 46.640 -97 L CG 27.340 -97 L CD1 27.340 -97 L CD2 23.940 -97 L N 124.360 -98 V H 8.720 -98 V HA 5.320 -98 V HB 1.790 -98 V HG1 0.860 -98 V HG2 0.930 -98 V C 175.610 -98 V CA 60.540 -98 V CB 34.140 -98 V CG1 21.340 -98 V CG2 20.840 -98 V N 121.560 -99 F H 9.670 -99 F HA 5.960 -99 F HB2 2.990 -99 F HB3 2.840 -99 F HD1 7.480 -99 F HD2 7.480 -99 F HE1 7.330 -99 F HE2 7.330 -99 F HZ 7.500 -99 F C 174.210 -99 F CA 55.040 -99 F CB 43.540 -99 F CD1 131.740 -99 F CD2 131.740 -99 F CE1 131.340 -99 F CE2 131.340 -99 F CZ 130.340 -99 F N 121.660 -100 D H 8.990 -100 D HA 5.200 -100 D HB2 2.930 -100 D HB3 2.500 -100 D C 176.410 -100 D CA 52.640 -100 D CB 42.540 -100 D N 124.660 -101 V H 9.560 -101 V HA 5.060 -101 V HB 1.670 -101 V HG1 0.550 -101 V HG2 0.530 -101 V C 172.910 -101 V CA 61.240 -101 V CB 35.140 -101 V CG1 21.140 -101 V CG2 22.540 -101 V N 125.760 -102 E H 9.170 -102 E HA 5.430 -102 E HB2 2.100 -102 E HB3 1.640 -102 E HG2 2.040 -102 E HG3 1.880 -102 E C 175.010 -102 E CA 53.940 -102 E CB 33.870 -102 E CG 35.940 -102 E N 127.560 -103 L H 8.620 -103 L HA 4.690 -103 L HB2 2.330 -103 L HB3 1.070 -103 L HG 1.400 -103 L HD1 0.840 -103 L HD2 0.670 -103 L C 174.210 -103 L CA 54.240 -103 L CB 41.440 -103 L CG 28.440 -103 L CD1 23.440 -103 L CD2 26.040 -103 L N 127.960 -104 L H 9.090 -104 L HA 4.230 -104 L HB2 1.560 -104 L HB3 1.480 -104 L HG 1.790 -104 L HD1 0.720 -104 L HD2 0.860 -104 L C 178.010 -104 L CA 57.140 -104 L CB 42.540 -104 L CG 27.140 -104 L CD1 26.040 -104 L CD2 22.440 -104 L N 128.360 -105 K H 7.690 -105 K HA 4.400 -105 K HB2 1.840 -105 K HB3 1.720 -105 K HG2 1.260 -105 K HG3 1.190 -105 K HD2 1.730 -105 K HD3 1.630 -105 K HE2 2.960 -105 K HE3 2.900 -105 K C 172.510 -105 K CA 55.240 -105 K CB 35.140 -105 K CG 23.940 -105 K CD 29.140 -105 K CE 41.940 -105 K N 111.460 -106 L H 8.230 -106 L HA 5.290 -106 L HB2 1.580 -106 L HB3 1.230 -106 L HG 1.400 -106 L HD1 0.680 -106 L HD2 0.880 -106 L C 176.210 -106 L CA 52.940 -106 L CB 44.040 -106 L CG 26.840 -106 L CD1 25.840 -106 L CD2 25.840 -106 L N 119.860 -107 E H 9.020 -107 E HA 4.330 -107 E HB2 2.010 -107 E HB3 1.740 -107 E HG2 2.030 -107 E HG3 1.950 -107 E CA 56.540 -107 E CB 32.540 -107 E CG 36.740 -107 E N 126.460 - -S2 -1 0.74039661287 G -2 0.74976364842 V -3 0.778900988267 Q -4 0.821388012962 V -5 0.857543035098 E -6 0.870968313381 T -7 0.816861599867 I -8 0.751213693009 S -9 0.712245338948 P -10 0.719890295144 G -11 0.75609334035 D -12 0.781020656557 G -13 0.809801806322 R -14 0.819717352899 T -15 0.819509136556 F -16 0.808943653872 P -17 0.806444984917 K -18 0.789913796974 R -19 0.757768680132 G -20 0.725987630118 Q -21 0.71713649363 T -22 0.766313402939 C -23 0.833494318647 V -24 0.915759822785 V -25 0.932345661277 H -26 0.933928250363 Y -27 0.911137432697 T -28 0.89675992525 G -29 0.880772377894 M -30 0.867797969744 L -31 0.833169142608 E -32 0.760946105994 D -33 0.674983450355 G -34 0.653869987301 K -35 0.690922993804 K -36 0.77701026586 F -37 0.831430553169 D -38 0.862538953418 S -39 0.889740737175 S -40 0.90265695585 R -41 0.893993073085 D -42 0.873638561972 R -43 0.852572198283 N -44 0.852697358339 K -45 0.867656284749 P -46 0.895092653414 F -47 0.907193533781 K -48 0.883531951378 F -49 0.8339477759 M -50 0.799044302916 L -51 0.789199670367 G -52 0.781923184068 K -53 0.808494855301 Q -54 0.836477849679 E -55 0.893264812657 V -56 0.889946991937 I -57 0.888741735972 R -58 0.883654590908 G -59 0.892504205035 W -60 0.886731043908 E -61 0.872766645632 E -62 0.859704909093 G -63 0.854973926682 V -64 0.85331499336 A -65 0.857103796734 Q -66 0.872505058001 M -67 0.884200717467 S -68 0.875553127781 V -69 0.852982597183 G -70 0.861446181863 Q -71 0.887931150808 R -72 0.920193443397 A -73 0.918472901578 K -74 0.91128886721 L -75 0.890786687662 T -76 0.876276248541 I -77 0.860955046774 S -78 0.850981120759 P -79 0.823888261901 D -80 0.777708002149 Y -81 0.737742624269 A -82 0.730300737773 Y -83 0.756368103578 G -84 0.797429974316 A -85 0.812235914364 T -86 0.802449667279 G -87 0.768783275236 H -88 0.763951622838 P -89 0.784188161457 G -90 0.825992164598 I -91 0.849011106991 I -92 0.846575083108 P -93 0.836145232028 P -94 0.831160673702 H -95 0.840128383162 A -96 0.865132996008 T -97 0.894832250791 L -98 0.911622232883 V -99 0.919184927764 F -100 0.914540319476 D -101 0.917264144088 V -102 0.900757782846 E -103 0.886637498743 L -104 0.875191857646 L -105 0.877034319283 K -106 0.872839149862 L -107 0.868241534203 E - -pH -6.50 diff --git a/train_model/shifts/R013_HIVprotease.tab b/train_model/shifts/R013_HIVprotease.tab deleted file mode 100644 index f372dd6..0000000 --- a/train_model/shifts/R013_HIVprotease.tab +++ /dev/null @@ -1,441 +0,0 @@ -DATA SEQUENCE QVTWQRLVTIKIGGQLKEALLDTGADDTVLEEMSLGRWKKMIGGIGGFIKVRQYDQILIEICHKAIGTVLVGTVNIIGRNLLTQIGATLN - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -2 Q HA 4.86 -2 Q CA 55.56 -2 Q CB 31.01 -2 Q C 174.73 -2 Q N 120.74 -3 V HA 4.38 -3 V CA 61.96 -3 V CB 33.21 -3 V C 176.49 -3 V N 128.75 -4 T HA 4.51 -4 T CA 60.95 -4 T CB 70.08 -4 T C 175.52 -4 T N 116.57 -6 W HA 4.27 -6 W CA 59.1 -6 W CB 29.01 -6 W C 176.05 -6 W N 120.98 -7 Q HA 4.63 -7 Q CA 53.08 -7 Q CB 31.56 -7 Q C 175.76 -7 Q N 114.5 -8 R HA 4.07 -8 R CA 55.91 -8 R CB 30.59 -8 R C 176.7 -8 R N 121.61 -10 L HA 5.14 -10 L CA 53.52 -10 L CB 43.93 -10 L C 177.75 -10 L N 127.13 -11 V HA 4.76 -11 V CA 58.79 -11 V CB 35.89 -11 V C 174.48 -11 V N 116.79 -12 T HA 4.91 -12 T CA 62.51 -12 T CB 69.64 -12 T C 174.99 -12 T N 117.25 -13 I HA 5.2 -13 I CA 58.45 -13 I CB 41.05 -13 I C 173.46 -13 I N 121.15 -14 K HA 5.4 -14 K CA 54.56 -14 K CB 35.56 -14 K C 175.93 -14 K N 121.24 -15 I HA 4.59 -15 I CA 59.06 -15 I CB 40.46 -15 I C 175.28 -15 I N 125.12 -16 G CA 47.05 -16 G C 175.47 -16 G N 119.37 -17 G CA 45.1 -17 G C 173.45 -17 G N 106.53 -18 Q HA 4.58 -18 Q CA 54.44 -18 Q CB 31.52 -18 Q C 174.2 -18 Q N 120.03 -19 L HA 5.28 -19 L CA 54.17 -19 L CB 42.97 -19 L C 177.56 -19 L N 123.62 -20 K HA 4.72 -20 K CA 53.81 -20 K CB 37.1 -20 K C 174.28 -20 K N 122.61 -21 E HA 5.1 -21 E CA 55.12 -21 E CB 31.67 -21 E C 176.35 -21 E N 121.36 -22 A HA 4.73 -22 A CA 50.87 -22 A CB 24.78 -22 A C 173.36 -22 A N 126.93 -23 L HA 4.51 -23 L CA 53.51 -23 L CB 46.16 -23 L C 176.52 -23 L N 122.23 -24 L HA 4.25 -24 L CA 55.12 -24 L CB 40.8 -24 L C 175.62 -24 L N 124.2 -25 D HA 4.59 -25 D CA 52.64 -25 D CB 42.97 -25 D C 174.11 -25 D N 128.42 -26 T HA 3.64 -26 T CA 64.7 -26 T CB 69.18 -26 T C 175.08 -26 T N 111.65 -27 G CA 45.64 -27 G C 172.2 -27 G N 107.85 -28 A HA 3.62 -28 A CA 50.19 -28 A CB 20.72 -28 A C 176.0 -28 A N 125.24 -29 D HA 4.1 -29 D CA 57.94 -29 D CB 41.77 -29 D C 176.02 -29 D N 124.76 -30 D HA 5.08 -30 D CA 52.73 -30 D CB 44.61 -30 D C 173.15 -30 D N 117.93 -31 T HA 4.77 -31 T CA 63.21 -31 T CB 72.02 -31 T C 174.08 -31 T N 117.59 -32 V HA 5.22 -32 V CA 59.27 -32 V CB 34.29 -32 V C 172.64 -32 V N 127.46 -33 L HA 5.01 -33 L CA 52.09 -33 L CB 45.01 -33 L C 175.01 -33 L N 126.93 -34 E HA 4.45 -34 E CA 55.29 -34 E CB 30.19 -34 E C 174.59 -34 E N 116.31 -35 E HA 3.62 -35 E CA 58.31 -35 E CB 30.05 -35 E C 175.73 -35 E N 116.69 -36 M HA 4.52 -36 M CA 54.64 -36 M CB 34.19 -36 M C 173.42 -36 M N 120.47 -37 S HA 4.51 -37 S CA 57.49 -37 S CB 63.12 -37 S C 173.61 -37 S N 116.03 -38 L HA 4.6 -38 L CA 51.9 -38 L CB 43.6 -38 L C 174.12 -38 L N 126.73 -40 G CA 44.46 -40 G C 174.36 -40 G N 106.32 -41 R HA 4.34 -41 R CA 56.06 -41 R CB 31.16 -41 R C 175.0 -41 R N 119.29 -42 W HA 5.13 -42 W CA 53.75 -42 W CB 31.22 -42 W C 175.59 -42 W N 118.46 -43 K HA 4.84 -43 K CA 53.1 -43 K CB 34.9 -43 K C 174.37 -43 K N 118.45 -45 K HA 4.58 -45 K CA 55.48 -45 K CB 36.81 -45 K C 173.11 -45 K N 121.86 -46 M HA 5.53 -46 M CA 54.13 -46 M CB 34.9 -46 M C 176.19 -46 M N 121.92 -47 I HA 4.68 -47 I CA 59.19 -47 I CB 41.43 -47 I C 173.98 -47 I N 117.81 -48 G CA 44.46 -48 G C 172.33 -48 G N 111.08 -49 G CA 45.15 -49 G C 174.73 -49 G N 108.19 -50 I HA 4.02 -50 I CA 63.41 -50 I CB 38.3 -50 I C 175.44 -50 I N 122.23 -51 G CA 44.2 -51 G C 172.7 -51 G N 109.91 -52 G CA 44.33 -52 G C 171.4 -52 G N 105.62 -53 F HA 5.44 -53 F CA 56.62 -53 F CB 42.5 -53 F C 176.99 -53 F N 119.55 -54 I HA 4.72 -54 I CA 59.59 -54 I CB 42.38 -54 I C 173.74 -54 I N 112.93 -55 K HA 4.92 -55 K CA 56.11 -55 K CB 33.34 -55 K C 176.58 -55 K N 123.68 -56 V HA 5.05 -56 V CA 58.05 -56 V CB 35.74 -56 V C 174.81 -56 V N 115.76 -57 R HA 4.67 -57 R CA 55.39 -57 R CB 32.19 -57 R C 175.06 -57 R N 119.5 -58 Q HA 4.91 -58 Q CA 55.85 -58 Q CB 30.35 -58 Q C 174.96 -58 Q N 124.06 -59 Y HA 4.87 -59 Y CA 57.54 -59 Y CB 40.97 -59 Y C 174.38 -59 Y N 129.17 -60 D HA 5.03 -60 D CA 53.8 -60 D CB 43.71 -60 D C 175.15 -60 D N 120.99 -61 Q HA 3.4 -61 Q CA 56.51 -61 Q CB 26.77 -61 Q C 174.1 -61 Q N 114.83 -62 I HA 4.27 -62 I CA 57.59 -62 I CB 36.88 -62 I C 174.82 -62 I N 122.39 -63 L HA 4.87 -63 L CA 54.93 -63 L CB 42.72 -63 L C 175.77 -63 L N 127.86 -64 I HA 4.68 -64 I CA 59.77 -64 I CB 41.91 -64 I C 173.63 -64 I N 127.65 -65 E HA 5.16 -65 E CA 54.69 -65 E CB 31.73 -65 E C 176.26 -65 E N 125.06 -66 I HA 4.35 -66 I CA 60.22 -66 I CB 40.2 -66 I C 174.84 -66 I N 124.88 -67 C HA 4.1 -67 C CA 59.74 -67 C CB 26.37 -67 C C 175.42 -67 C N 126.23 -69 H HA 4.74 -69 H CA 54.56 -69 H CB 29.73 -69 H C 174.16 -69 H N 119.26 -70 K HA 4.55 -70 K CA 57.09 -70 K CB 33.22 -70 K C 174.93 -70 K N 125.02 -71 A HA 4.63 -71 A CA 50.95 -71 A CB 22.3 -71 A C 174.27 -71 A N 127.89 -72 I HA 5.19 -72 I CA 59.02 -72 I CB 40.52 -72 I C 176.91 -72 I N 120.17 -73 G CA 45.87 -73 G C 171.12 -73 G N 113.77 -74 T HA 5.11 -74 T CA 63.29 -74 T CB 70.54 -74 T C 175.07 -74 T N 118.47 -75 V HA 4.38 -75 V CA 60.66 -75 V CB 36.09 -75 V C 172.8 -75 V N 123.43 -76 L HA 5.45 -76 L CA 52.41 -76 L CB 41.71 -76 L C 176.1 -76 L N 124.99 -77 V HA 5.28 -77 V CA 60.04 -77 V CB 35.43 -77 V C 177.02 -77 V N 121.26 -78 G CA 46.01 -78 G C 171.4 -78 G N 113.95 -80 T HA 4.76 -80 T CA 56.52 -80 T CB 70.35 -80 T C 173.44 -80 T N 119.52 -82 V HA 4.2 -82 V CA 59.5 -82 V CB 35.69 -82 V C 173.36 -82 V N 115.05 -83 N HA 5.01 -83 N CA 53.76 -83 N CB 38.43 -83 N C 174.14 -83 N N 123.78 -84 I HA 4.27 -84 I CA 61.29 -84 I CB 42.51 -84 I C 174.49 -84 I N 127.27 -85 I HA 4.26 -85 I CA 58.4 -85 I CB 35.29 -85 I C 174.81 -85 I N 126.43 -86 G CA 43.4 -86 G C 176.79 -86 G N 114.29 -87 R HA 3.61 -87 R CA 61.28 -87 R CB 29.86 -87 R C 176.93 -87 R N 116.84 -88 N HA 4.31 -88 N CA 56.94 -88 N CB 36.67 -88 N C 175.52 -88 N N 117.29 -89 L HA 4.4 -89 L CA 55.44 -89 L CB 42.27 -89 L C 178.83 -89 L N 117.59 -90 L HA 3.65 -90 L CA 57.96 -90 L CB 41.6 -90 L C 179.23 -90 L N 120.22 -91 T HA 3.68 -91 T CA 64.02 -91 T CB 68.3 -91 T C 178.38 -91 T N 107.29 -92 Q HA 4.17 -92 Q CA 58.15 -92 Q CB 29.16 -92 Q C 177.63 -92 Q N 120.72 -93 I HA 4.32 -93 I CA 60.65 -93 I CB 37.56 -93 I C 174.76 -93 I N 109.41 -94 G CA 45.87 -94 G C 174.5 -94 G N 108.5 -95 A HA 5.33 -95 A CA 51.59 -95 A CB 19.71 -95 A C 176.41 -95 A N 120.89 -96 T HA 4.64 -96 T CA 59.68 -96 T CB 72.5 -96 T C 173.82 -96 T N 109.47 -97 L HA 5.41 -97 L CA 53.48 -97 L CB 45.73 -97 L C 175.46 -97 L N 122.04 -98 N HA 5.5 -98 N CA 52.98 -98 N CB 41.95 -98 N C 173.3 -98 N N 123.21 - -S2 -66 0.838240988346 I -78 0.845536486806 G -85 0.867686045877 I -86 0.845927374121 G -89 0.745147251676 L - -pH -5.00 diff --git a/train_model/shifts/R014_bmr4562.tab b/train_model/shifts/R014_bmr4562.tab deleted file mode 100644 index ee7932a..0000000 --- a/train_model/shifts/R014_bmr4562.tab +++ /dev/null @@ -1,1255 +0,0 @@ -DATA SEQUENCE KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKKIVSDGNGMNAWVAWRNRCKGTDVQAWIRGCRL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 K HA 4.000 -1 K HB2 1.660 -1 K HB3 1.940 -1 K HG2 1.160 -1 K HG3 1.370 -1 K HD2 0.680 -1 K HD3 1.100 -1 K HE2 1.770 -1 K HE3 1.860 -1 K CA 55.460 -1 K CB 34.000 -1 K CG 29.160 -1 K CD 24.190 -1 K CE 41.460 -2 V H 8.890 -2 V HA 4.970 -2 V HB 2.030 -2 V HG1 0.970 -2 V HG2 1.060 -2 V CA 61.520 -2 V CB 31.790 -2 V CG1 21.360 -2 V CG2 20.990 -3 F H 8.840 -3 F HA 4.250 -3 F HB2 2.690 -3 F HB3 3.190 -3 F HD1 7.020 -3 F HD2 7.020 -3 F HE1 7.220 -3 F HE2 7.220 -3 F HZ 7.520 -3 F CA 59.010 -3 F CB 42.240 -3 F CD1 131.200 -3 F CD2 131.200 -3 F CE1 131.490 -3 F CE2 131.490 -3 F CZ 129.840 -4 G H 8.500 -4 G HA2 4.350 -4 G HA3 4.000 -4 G CA 44.010 -5 R H 8.540 -5 R HA 3.390 -5 R HB2 2.110 -5 R HB3 2.110 -5 R HG2 1.660 -5 R HG3 1.760 -5 R HD2 3.480 -5 R HD3 3.880 -5 R HE 7.520 -5 R CA 60.410 -5 R CB 31.050 -5 R CG 27.430 -5 R CD 43.610 -6 C H 8.570 -6 C HA 4.740 -6 C HB2 2.840 -6 C HB3 3.240 -6 C CA 54.710 -6 C CB 33.740 -7 E H 8.080 -7 E HA 4.130 -7 E HB2 2.210 -7 E HB3 2.340 -7 E HG2 2.350 -7 E HG3 2.550 -7 E CA 58.970 -7 E CB 29.550 -7 E CG 35.470 -8 L H 8.590 -8 L HA 3.770 -8 L HB2 0.950 -8 L HB3 1.580 -8 L HG 1.490 -8 L HD1 -0.030 -8 L HD2 0.550 -8 L CA 56.950 -8 L CB 40.190 -8 L CG 26.070 -8 L CD1 22.490 -8 L CD2 28.310 -9 A H 8.370 -9 A HA 3.620 -9 A HB 1.570 -9 A CA 55.780 -9 A CB 18.760 -10 A H 8.160 -10 A HA 3.990 -10 A HB 1.570 -10 A CA 55.230 -10 A CB 17.930 -11 A H 7.800 -11 A HA 4.290 -11 A HB 1.530 -11 A CA 55.130 -11 A CB 17.980 -12 M H 9.060 -12 M HA 3.480 -12 M HB2 1.910 -12 M HB3 1.560 -12 M HG2 1.380 -12 M HG3 2.740 -12 M CA 61.210 -12 M CB 32.810 -12 M CG 35.610 -13 K H 8.530 -13 K HA 3.970 -13 K HB2 1.960 -13 K HB3 2.220 -13 K HG2 1.510 -13 K HG3 1.510 -13 K HD2 1.510 -13 K HD3 1.750 -13 K HE2 3.050 -13 K HE3 3.050 -13 K CA 59.450 -13 K CB 32.360 -13 K CG 25.270 -13 K CD 30.170 -13 K CE 42.200 -14 R H 8.230 -14 R HA 4.150 -14 R HB2 1.840 -14 R HB3 1.960 -14 R HG2 1.600 -14 R HG3 1.730 -14 R HD2 3.170 -14 R HD3 3.210 -14 R HE 7.120 -14 R CA 58.720 -14 R CB 29.780 -14 R CG 27.740 -14 R CD 43.290 -15 H H 7.310 -15 H HA 4.610 -15 H HB2 2.580 -15 H HB3 3.720 -15 H HD2 7.540 -15 H HE1 8.860 -15 H CA 55.960 -15 H CB 28.710 -15 H CD2 120.440 -15 H CE1 138.080 -16 G H 7.630 -16 G HA2 4.120 -16 G HA3 3.940 -16 G CA 47.290 -17 L H 7.160 -17 L HA 3.960 -17 L HB2 0.330 -17 L HB3 0.720 -17 L HG 0.730 -17 L HD1 -0.620 -17 L HD2 -0.120 -17 L CA 54.950 -17 L CB 41.300 -17 L CG 25.070 -17 L CD1 20.980 -17 L CD2 23.680 -18 D H 8.660 -18 D HA 4.270 -18 D HB2 2.410 -18 D HB3 3.020 -18 D CA 56.180 -18 D CB 41.080 -19 N H 8.320 -19 N HA 4.020 -19 N HB2 2.850 -19 N HB3 3.060 -19 N CA 54.900 -19 N CB 37.400 -20 Y H 8.050 -20 Y HA 4.280 -20 Y HB2 3.060 -20 Y HB3 3.240 -20 Y HD1 7.210 -20 Y HD2 7.210 -20 Y HE1 6.980 -20 Y HE2 6.980 -20 Y CA 60.630 -20 Y CB 38.500 -20 Y CD1 133.090 -20 Y CD2 133.090 -20 Y CE1 118.870 -20 Y CE2 118.870 -21 R H 8.890 -21 R HA 3.630 -21 R HB2 1.840 -21 R HB3 2.240 -21 R HG2 1.190 -21 R HG3 1.360 -21 R HD2 3.090 -21 R HD3 3.090 -21 R HE 7.120 -21 R CA 56.240 -21 R CB 27.470 -21 R CG 27.760 -21 R CD 42.640 -22 G H 7.600 -22 G HA2 3.890 -22 G HA3 3.510 -22 G CA 45.020 -23 Y H 7.660 -23 Y HA 4.580 -23 Y HB2 2.530 -23 Y HB3 3.320 -23 Y HD1 7.060 -23 Y HD2 7.060 -23 Y HE1 6.720 -23 Y HE2 6.720 -23 Y CA 54.370 -23 Y CB 38.840 -23 Y CD1 133.900 -23 Y CD2 133.900 -23 Y CE1 118.800 -23 Y CE2 118.800 -24 S H 8.910 -24 S HA 4.570 -24 S HB2 4.230 -24 S HB3 4.370 -24 S CB 64.010 -25 L H 9.030 -25 L HA 4.420 -25 L HB2 1.690 -25 L HB3 1.750 -25 L HG 1.620 -25 L HD1 0.880 -25 L HD2 1.000 -25 L CA 58.680 -25 L CB 41.450 -25 L CD1 22.990 -25 L CD2 23.470 -26 G H 9.550 -26 G HA2 4.200 -26 G HA3 3.680 -26 G CA 47.990 -27 N H 8.160 -27 N HA 4.220 -27 N HB2 2.320 -27 N HB3 2.880 -27 N CA 55.810 -27 N CB 40.300 -28 W H 7.200 -28 W HA 3.770 -28 W HB2 3.200 -28 W HB3 3.270 -28 W HD1 7.310 -28 W HE1 9.360 -28 W HE3 7.770 -28 W HZ2 7.470 -28 W HZ3 6.320 -28 W HH2 6.800 -28 W CA 58.970 -28 W CB 29.740 -28 W CD1 128.160 -28 W CE3 118.930 -28 W CZ2 114.790 -28 W CZ3 121.360 -28 W CH2 123.630 -29 V H 7.560 -29 V HA 3.460 -29 V HB 1.950 -29 V HG1 0.940 -29 V HG2 1.260 -29 V CA 66.710 -29 V CB 32.240 -29 V CG1 22.330 -29 V CG2 22.330 -30 C H 7.990 -30 C HA 2.510 -30 C HB2 2.610 -30 C HB3 2.950 -30 C CA 60.780 -30 C CB 42.240 -31 A H 8.100 -31 A HA 3.730 -31 A HB 1.020 -31 A CA 55.560 -31 A CB 17.090 -32 A H 7.600 -32 A HA 4.020 -32 A HB 1.330 -32 A CA 55.560 -32 A CB 18.840 -33 K H 7.940 -33 K HA 2.580 -33 K HB2 0.980 -33 K HB3 1.060 -33 K HG2 -0.390 -33 K HG3 0.470 -33 K HD2 0.620 -33 K HD3 0.700 -33 K HE2 2.360 -33 K HE3 2.680 -33 K HZ 7.260 -33 K CA 58.730 -33 K CB 29.510 -33 K CG 23.050 -33 K CD 26.730 -33 K CE 42.440 -34 F H 7.330 -34 F HA 4.330 -34 F HB2 2.310 -34 F HB3 3.200 -34 F HD1 7.250 -34 F HD2 7.250 -34 F HE1 7.370 -34 F HE2 7.370 -34 F HZ 7.510 -34 F CA 60.840 -34 F CB 39.540 -34 F CD1 131.950 -34 F CD2 131.950 -34 F CE1 131.670 -34 F CE2 131.670 -34 F CZ 131.030 -35 E H 8.550 -35 E HA 4.460 -35 E HB2 1.790 -35 E HB3 2.050 -35 E HG2 2.180 -35 E HG3 2.210 -35 E CA 57.890 -35 E CB 27.510 -35 E CG 34.410 -36 S H 7.940 -36 S HA 4.580 -36 S HB2 3.570 -36 S HB3 4.490 -36 S CB 67.390 -37 N H 8.150 -37 N HA 4.490 -37 N HB2 2.510 -37 N HB3 3.320 -37 N CA 54.380 -37 N CB 37.910 -38 F H 7.360 -38 F HA 3.880 -38 F HB2 3.630 -38 F HB3 3.880 -38 F HD1 6.990 -38 F HD2 6.990 -38 F HE1 7.450 -38 F HE2 7.450 -38 F HZ 6.980 -38 F CA 56.830 -38 F CB 36.690 -38 F CD1 130.550 -38 F CD2 130.550 -38 F CE1 131.100 -38 F CE2 131.100 -38 F CZ 128.170 -39 N H 7.410 -39 N HA 5.420 -39 N HB2 3.490 -39 N HB3 2.860 -39 N CA 51.840 -39 N CB 39.750 -40 T H 9.330 -40 T HA 4.070 -40 T HB 4.620 -40 T HG2 1.650 -40 T CA 64.380 -40 T CB 69.400 -40 T CG2 18.250 -41 Q H 7.890 -41 Q HA 4.450 -41 Q HB2 1.910 -41 Q HB3 2.400 -41 Q HG2 2.310 -41 Q HG3 2.460 -41 Q CA 54.740 -41 Q CB 29.170 -41 Q CG 34.980 -42 A H 6.850 -42 A HA 4.150 -42 A HB 1.350 -42 A CA 53.540 -42 A CB 19.100 -43 T H 8.220 -43 T HA 5.140 -43 T HB 3.750 -43 T HG2 1.070 -43 T CA 60.240 -43 T CB 72.730 -43 T CG2 22.380 -44 N H 8.140 -44 N HA 5.020 -44 N HB2 2.730 -44 N HB3 2.730 -44 N CA 53.010 -44 N CB 43.040 -45 R H 8.780 -45 R HA 4.520 -45 R HB2 1.730 -45 R HB3 1.850 -45 R HG2 1.660 -45 R HG3 1.660 -45 R HD2 3.180 -45 R HD3 3.180 -45 R HE 7.050 -45 R CA 56.260 -45 R CB 30.560 -45 R CG 26.830 -45 R CD 43.020 -46 N H 8.870 -46 N HA 5.130 -46 N HB2 2.850 -46 N HB3 2.910 -46 N CA 52.560 -46 N CB 40.980 -47 T H 8.750 -47 T HA 4.130 -47 T HB 4.380 -47 T HG2 1.370 -47 T CA 64.560 -47 T CB 68.710 -47 T CG2 21.990 -48 D H 7.800 -48 D HA 4.600 -48 D HB2 2.670 -48 D HB3 3.100 -48 D CA 54.710 -48 D CB 40.120 -49 G H 7.870 -49 G HA2 4.420 -49 G HA3 3.730 -49 G CA 45.200 -50 S H 8.230 -50 S HA 4.570 -50 S HB2 3.770 -50 S HB3 4.260 -50 S CA 58.230 -50 S CB 66.050 -51 T H 9.080 -51 T HA 4.890 -51 T HB 3.770 -51 T HG2 0.330 -51 T CA 62.110 -51 T CB 71.840 -51 T CG2 20.290 -52 D H 8.800 -52 D HA 5.230 -52 D HB2 2.030 -52 D HB3 2.670 -52 D CA 52.220 -52 D CB 41.810 -53 Y H 8.990 -53 Y HA 4.780 -53 Y HB2 2.660 -53 Y HB3 2.960 -53 Y HD1 7.110 -53 Y HD2 7.110 -53 Y HE1 6.830 -53 Y HE2 6.830 -53 Y CA 59.420 -53 Y CB 43.070 -53 Y CD1 133.510 -53 Y CD2 133.510 -53 Y CE1 118.620 -53 Y CE2 118.620 -54 G H 9.020 -54 G HA2 4.410 -54 G HA3 4.330 -54 G CA 46.350 -55 I H 9.200 -55 I HA 4.310 -55 I HB 1.660 -55 I HG12 1.050 -55 I HG13 1.540 -55 I HG2 0.880 -55 I HD1 0.720 -55 I CA 61.490 -55 I CB 39.760 -55 I CG1 28.400 -55 I CG2 16.480 -55 I CD1 15.570 -56 L H 8.860 -56 L HA 4.420 -56 L HB2 1.480 -56 L HB3 1.750 -56 L HG 1.210 -56 L HD1 0.290 -56 L HD2 0.530 -56 L CA 53.160 -56 L CB 42.510 -56 L CG 27.290 -56 L CD1 21.150 -56 L CD2 25.300 -57 Q H 7.940 -57 Q HA 3.380 -57 Q HB2 2.160 -57 Q HB3 2.230 -57 Q HG2 1.920 -57 Q CA 55.260 -58 I H 7.670 -58 I HA 4.020 -58 I HB 1.860 -58 I HG12 1.800 -58 I HG2 1.080 -58 I HD1 0.980 -58 I CA 62.610 -58 I CB 39.170 -58 I CD1 13.560 -58 I CG1 19.310 -59 N H 8.470 -59 N HA 5.660 -59 N HB2 3.390 -59 N HB3 3.080 -59 N CA 56.160 -59 N CB 43.950 -60 S H 9.190 -60 S HA 5.180 -60 S HB2 4.440 -60 S HB3 4.440 -60 S CA 60.900 -60 S CB 65.230 -61 R H 8.780 -61 R HA 4.110 -61 R HB2 1.480 -61 R HB3 1.700 -61 R HG2 1.010 -61 R HG3 0.700 -61 R HD2 2.880 -61 R HD3 2.880 -61 R HE 6.780 -61 R CA 58.330 -61 R CB 29.500 -61 R CG 27.110 -61 R CD 42.850 -62 W H 7.160 -62 W HA 4.430 -62 W HB2 1.820 -62 W HB3 1.860 -62 W HD1 7.110 -62 W HE3 7.120 -62 W HZ2 7.450 -62 W HZ3 7.040 -62 W HH2 7.210 -62 W CA 57.450 -62 W CB 31.040 -62 W CD1 125.130 -62 W CE3 119.910 -62 W CZ2 114.190 -62 W CZ3 121.260 -62 W CH2 124.900 -63 W H 7.440 -63 W HA 5.000 -63 W HB2 3.350 -63 W HB3 3.450 -63 W HD1 7.660 -63 W HE1 10.210 -63 W HE3 7.780 -63 W HZ2 7.230 -63 W HZ3 6.850 -63 W CA 59.700 -63 W CB 33.640 -63 W CD1 128.580 -63 W CE3 123.200 -63 W CZ2 114.700 -63 W CZ3 122.320 -64 C H 7.610 -64 C HA 5.840 -64 C HB2 2.580 -64 C HB3 3.080 -64 C CA 53.130 -64 C CB 46.140 -65 N H 8.220 -65 N HA 5.500 -65 N HB2 2.480 -65 N HB3 2.870 -65 N CA 51.630 -65 N CB 40.570 -66 D H 9.530 -66 D HA 5.000 -66 D HB2 3.300 -66 D HB3 2.260 -66 D CA 51.630 -66 D CB 41.060 -67 G H 8.340 -67 G HA2 4.160 -67 G HA3 3.870 -67 G CA 46.330 -68 R H 8.060 -68 R HA 4.760 -68 R HB2 1.800 -68 R HB3 1.870 -68 R HG2 1.500 -68 R HG3 1.560 -68 R HD2 3.150 -68 R HD3 3.200 -68 R HE 7.040 -68 R CA 55.390 -68 R CB 31.560 -68 R CG 26.510 -68 R CD 43.670 -69 T H 8.150 -69 T HA 4.610 -69 T HB 4.200 -69 T HG2 0.920 -69 T CA 60.140 -69 T CB 70.120 -69 T CG2 19.880 -70 P HA 4.330 -70 P HB2 2.130 -70 P HB3 2.300 -70 P HG2 1.890 -70 P HG3 1.980 -70 P HD2 3.650 -70 P HD3 4.020 -70 P CA 63.340 -70 P CB 31.680 -70 P CG 27.380 -70 P CD 51.330 -71 G H 8.650 -71 G HA2 3.830 -71 G HA3 3.680 -71 G CA 45.840 -72 S H 7.290 -72 S HA 4.550 -72 S HB2 3.770 -72 S HB3 4.240 -72 S CA 58.230 -72 S CB 64.030 -73 R H 8.000 -73 R HA 4.230 -73 R HB2 1.670 -73 R HB3 1.550 -73 R HG2 1.840 -73 R HG3 1.880 -73 R HD2 2.930 -73 R HD3 2.930 -73 R HE 6.990 -73 R CA 55.750 -73 R CB 29.460 -73 R CG 26.830 -73 R CD 42.470 -74 N H 8.080 -74 N HA 3.750 -74 N HB2 2.010 -74 N HB3 3.110 -74 N CA 52.470 -74 N CB 37.480 -75 L H 9.000 -75 L HA 4.100 -75 L HB2 2.120 -75 L HB3 1.520 -75 L HG 1.660 -75 L HD1 0.520 -75 L HD2 0.880 -75 L CA 58.350 -75 L CB 42.020 -75 L CG 23.210 -75 L CD1 24.850 -76 C H 9.440 -76 C HA 4.470 -76 C HB2 3.680 -76 C HB3 3.680 -76 C CA 55.910 -76 C CB 39.960 -77 N H 8.040 -77 N HA 4.230 -77 N HB2 2.510 -77 N HB3 3.190 -77 N CA 53.630 -77 N CB 37.090 -78 I H 8.740 -78 I HA 5.000 -78 I HB 1.720 -78 I HG12 1.070 -78 I HG13 1.490 -78 I HG2 0.890 -78 I HD1 0.890 -78 I CA 56.830 -78 I CB 42.590 -78 I CG1 26.500 -78 I CG2 19.260 -78 I CD1 14.460 -79 P HA 5.190 -79 P HB2 2.010 -79 P HB3 2.360 -79 P HG2 2.030 -79 P HG3 2.130 -79 P HD2 3.680 -79 P HD3 3.860 -79 P CA 61.140 -79 P CB 31.360 -79 P CG 27.510 -79 P CD 50.930 -80 C H 8.240 -80 C HA 3.900 -80 C HB2 1.330 -80 C HB3 1.740 -80 C CA 56.810 -80 C CB 37.910 -81 S H 8.530 -81 S HA 3.810 -81 S HB2 3.880 -81 S HB3 3.920 -81 S CA 60.890 -81 S CB 61.700 -82 A H 7.600 -82 A HA 4.250 -82 A HB 1.500 -82 A CA 54.040 -82 A CB 18.110 -83 L H 7.840 -83 L HA 4.250 -83 L HB2 1.550 -83 L HB3 2.100 -83 L HG 1.670 -83 L HD1 0.740 -83 L HD2 1.040 -83 L CA 54.510 -83 L CB 40.410 -83 L CG 27.080 -83 L CD1 22.610 -83 L CD2 27.430 -84 L H 7.120 -84 L HA 5.100 -84 L HB2 1.680 -84 L HB3 1.900 -84 L HG 1.710 -84 L HD1 1.010 -84 L HD2 1.040 -84 L CA 53.240 -84 L CB 43.360 -84 L CG 26.400 -84 L CD1 23.410 -84 L CD2 25.610 -85 S H 6.830 -85 S HA 4.500 -85 S HB2 3.880 -85 S HB3 4.150 -85 S CA 57.160 -85 S CB 64.250 -86 S H 8.440 -86 S HA 4.280 -86 S HB2 3.880 -86 S HB3 3.930 -86 S CA 60.670 -86 S CB 63.020 -87 D H 8.130 -87 D HA 4.930 -87 D HB2 2.660 -87 D HB3 2.940 -87 D CA 52.700 -87 D CB 41.600 -88 I H 8.070 -88 I HA 4.640 -88 I HB 1.860 -88 I HG12 0.430 -88 I HG13 1.180 -88 I HG2 0.790 -88 I HD1 0.220 -88 I CA 62.060 -88 I CB 38.620 -88 I CG1 24.420 -88 I CG2 16.960 -88 I CD1 15.100 -89 T H 8.390 -89 T HA 3.050 -89 T HB 4.060 -89 T HG2 1.150 -89 T CA 68.810 -89 T CB 68.150 -89 T CG2 21.140 -90 A H 9.050 -90 A HA 4.100 -90 A HB 1.350 -90 A CA 55.740 -90 A CB 17.650 -91 S H 7.750 -91 S HA 4.100 -91 S HB2 3.500 -91 S HB3 4.010 -91 S CA 63.550 -91 S CB 63.250 -92 V H 8.350 -92 V HA 3.150 -92 V HB 1.920 -92 V HG1 0.510 -92 V HG2 0.620 -92 V CA 66.740 -92 V CB 30.230 -92 V CG1 22.410 -92 V CG2 21.990 -93 N H 8.630 -93 N HA 4.280 -93 N HB2 2.790 -93 N HB3 2.890 -93 N CA 55.880 -93 N CB 36.930 -94 C H 7.910 -94 C HA 5.000 -94 C HB2 2.720 -94 C HB3 3.390 -94 C CA 55.760 -94 C CB 34.590 -95 A H 8.660 -95 A HA 4.110 -95 A HB 1.530 -95 A CA 55.550 -95 A CB 18.210 -96 K H 7.990 -96 K HA 3.730 -96 K HB2 1.700 -96 K HG3 1.160 -96 K HG2 -0.380 -96 K HD3 1.280 -96 K HD2 1.160 -96 K HE3 2.150 -96 K CA 58.130 -96 K CB 32.330 -96 K CG 25.710 -96 K CD 29.920 -96 K CE 41.660 -97 K H 7.250 -97 K HA 4.150 -97 K HB2 2.110 -97 K HB3 2.260 -97 K HG2 1.540 -97 K HG3 1.690 -97 K HD2 1.830 -97 K HD3 1.930 -97 K CA 59.350 -97 K CB 31.780 -98 I H 7.970 -98 I HA 2.820 -98 I HB 1.520 -98 I HG12 -2.020 -98 I HG13 0.710 -98 I HG2 -0.240 -98 I HD1 -0.020 -98 I CA 65.290 -98 I CB 37.250 -98 I CG1 25.890 -98 I CG2 15.740 -98 I CD1 14.280 -99 V H 8.210 -99 V HA 3.900 -99 V HB 2.420 -99 V HG1 1.190 -99 V HG2 1.290 -99 V CA 63.910 -99 V CB 32.180 -99 V CG1 23.930 -99 V CG2 21.830 -100 S H 7.690 -100 S HA 4.450 -100 S HB2 4.110 -100 S HB3 4.200 -100 S CA 60.270 -100 S CB 63.550 -101 D H 8.050 -101 D HA 4.830 -101 D HB2 3.110 -101 D HB3 3.110 -101 D CA 54.030 -101 D CB 39.410 -102 G H 8.090 -102 G HA2 4.190 -102 G HA3 4.000 -102 G CA 45.810 -103 N H 8.130 -103 N HA 4.960 -103 N HB2 2.830 -103 N HB3 2.750 -103 N CA 51.680 -103 N CB 38.730 -104 G H 8.170 -104 G HA2 4.250 -104 G HA3 4.060 -104 G CA 46.540 -105 M H 7.020 -105 M HA 3.850 -105 M HB2 -0.990 -105 M HB3 0.450 -105 M HG2 0.040 -105 M HG3 0.540 -105 M HE -0.020 -105 M CA 57.440 -105 M CB 29.470 -105 M CG 33.190 -105 M CE 15.420 -106 N H 7.550 -106 N HA 4.470 -106 N HB2 2.780 -106 N HB3 2.980 -106 N CA 56.010 -106 N CB 38.640 -107 A H 6.830 -107 A HA 3.870 -107 A HB 0.680 -107 A CA 53.930 -107 A CB 18.160 -108 W H 7.850 -108 W HA 4.700 -108 W HB2 3.250 -108 W HB3 3.360 -108 W HD1 7.100 -108 W HE1 9.980 -108 W HE3 7.360 -108 W HZ2 6.940 -108 W HZ3 6.520 -108 W HH2 7.220 -108 W CA 59.910 -108 W CB 28.110 -108 W CD1 124.930 -108 W CE3 120.610 -108 W CZ2 112.500 -108 W CZ3 121.510 -108 W CH2 123.430 -109 V H 8.870 -109 V HA 3.650 -109 V HB 2.180 -109 V HG1 1.040 -109 V HG2 1.120 -109 V CA 66.300 -109 V CB 31.500 -109 V CG1 20.620 -109 V CG2 22.210 -110 A H 8.000 -110 A HA 4.270 -110 A HB 1.350 -110 A CA 54.850 -110 A CB 18.830 -111 W H 7.260 -111 W HA 3.740 -111 W HB2 2.800 -111 W HB3 4.070 -111 W HD1 7.040 -111 W HE1 10.350 -111 W HE3 7.280 -111 W HZ2 7.510 -111 W HZ3 7.050 -111 W HH2 7.350 -111 W CA 60.200 -111 W CB 28.350 -111 W CD1 125.760 -111 W CE3 121.620 -111 W CZ2 114.480 -111 W CZ3 121.260 -111 W CH2 124.850 -112 R H 8.190 -112 R HA 3.400 -112 R HB2 2.040 -112 R HB3 2.120 -112 R HG2 1.840 -112 R HG3 2.010 -112 R HD2 3.370 -112 R HD3 3.440 -112 R HE 7.280 -112 R CA 59.750 -112 R CB 30.410 -112 R CG 27.410 -112 R CD 44.240 -113 N H 7.940 -113 N HA 4.550 -113 N HB2 2.680 -113 N HB3 2.680 -113 N CA 54.610 -113 N CB 39.180 -114 R H 7.650 -114 R HA 4.330 -114 R HB2 0.660 -114 R HB3 1.220 -114 R HG2 1.010 -114 R HG3 1.110 -114 R HD2 2.620 -114 R HD3 2.740 -114 R HE 6.970 -114 R CA 54.560 -114 R CB 31.420 -114 R CG 25.930 -114 R CD 41.630 -115 C H 7.330 -115 C HA 4.550 -115 C HB2 2.480 -115 C HB3 2.630 -115 C CA 60.840 -115 C CB 45.350 -116 K H 7.050 -116 K HA 3.450 -116 K HB2 -0.150 -116 K HB3 1.230 -116 K HG2 1.570 -116 K HG3 1.690 -116 K HD2 1.060 -116 K HD3 1.060 -116 K HE2 3.050 -116 K HE3 3.110 -116 K CA 58.150 -116 K CB 31.560 -116 K CG 24.030 -116 K CD 29.450 -116 K CE 42.140 -117 G H 8.660 -117 G HA2 4.140 -117 G HA3 3.830 -117 G CA 45.620 -118 T H 7.640 -118 T HA 4.760 -118 T HB 4.310 -118 T HG2 0.970 -118 T CA 60.340 -118 T CB 71.960 -118 T CG2 20.650 -119 D H 8.600 -119 D HA 5.010 -119 D HB2 2.760 -119 D HB3 2.980 -119 D CA 52.710 -119 D CB 38.130 -120 V H 8.110 -120 V HA 4.370 -120 V HB 2.180 -120 V HG1 1.090 -120 V HG2 1.130 -120 V CA 64.190 -120 V CB 31.460 -120 V CG1 18.530 -120 V CG2 22.340 -121 Q H 8.430 -121 Q HA 4.350 -121 Q HB2 2.190 -121 Q HB3 2.270 -121 Q HG2 2.500 -121 Q HG3 2.610 -121 Q CA 57.850 -121 Q CB 27.950 -121 Q CG 34.210 -122 A H 7.700 -122 A HA 3.840 -122 A HB 1.180 -122 A CA 54.920 -122 A CB 18.260 -123 W H 7.590 -123 W HA 4.140 -123 W HB2 3.410 -123 W HB3 3.530 -123 W HD1 7.550 -123 W HE1 10.730 -123 W HE3 7.530 -123 W HZ2 7.770 -123 W HZ3 7.150 -123 W HH2 7.100 -123 W CA 59.930 -123 W CB 28.790 -123 W CD1 126.880 -123 W CE3 119.120 -123 W CZ2 115.970 -123 W CZ3 121.580 -123 W CH2 125.120 -124 I H 7.550 -124 I HA 4.740 -124 I HB 2.230 -124 I HG12 1.250 -124 I HG13 1.470 -124 I HG2 0.850 -124 I HD1 0.960 -124 I CA 59.710 -124 I CB 38.400 -124 I CG1 26.860 -124 I CG2 19.210 -124 I CD1 14.410 -125 R H 7.320 -125 R HA 4.170 -125 R HB2 1.810 -125 R HB3 1.840 -125 R HG2 1.650 -125 R HG3 1.750 -125 R HD2 3.170 -125 R HD3 3.230 -125 R HE 7.120 -125 R CA 58.180 -125 R CB 30.230 -125 R CG 27.420 -125 R CD 43.370 -126 G H 9.120 -126 G HA2 4.320 -126 G HA3 3.760 -126 G CA 45.350 -127 C H 7.470 -127 C HA 4.930 -127 C HB2 2.650 -127 C HB3 3.090 -127 C CA 51.470 -127 C CB 34.780 -128 R H 8.840 -128 R HA 4.370 -128 R HB2 1.800 -128 R HB3 1.880 -128 R HG2 1.600 -128 R HG3 1.680 -128 R HD2 3.230 -128 R HD3 3.230 -128 R HE 7.120 -128 R CA 56.390 -128 R CB 28.840 -128 R CG 27.040 -128 R CD 43.350 -129 L H 7.910 -129 L HA 4.300 -129 L HB2 1.660 -129 L HB3 1.480 -129 L HG 1.440 -129 L HD1 0.740 -129 L HD2 0.860 -129 L CA 55.310 -129 L CB 43.630 -129 L CG 26.710 -129 L CD1 23.480 -129 L CD2 22.210 - -S2 -1 0.810599733022 K -2 0.81750605539 V -3 0.84143540569 F -4 0.870716166794 G -5 0.900770898164 R -6 0.904676581841 C -7 0.899567475025 E -8 0.889006707086 L -9 0.881355324491 A -10 0.887562156525 A -11 0.896032909237 A -12 0.912740140225 M -13 0.883299013658 K -14 0.842620918859 R -15 0.802460204164 H -16 0.809960000287 G -17 0.837218347303 L -18 0.869625440968 D -19 0.871409569143 N -20 0.838552853778 Y -21 0.818241813709 R -22 0.812387651263 G -23 0.84289721278 Y -24 0.866926252387 S -25 0.883989314115 L -26 0.889153542618 G -27 0.898376066801 N -28 0.918580005011 W -29 0.93749405475 V -30 0.946589604097 C -31 0.939591566473 A -32 0.931183197787 A -33 0.922133160072 K -34 0.891329859266 F -35 0.845161254092 E -36 0.827236455309 S -37 0.840009069949 N -38 0.878636098716 F -39 0.882496849282 N -40 0.862820035823 T -41 0.844442398662 Q -42 0.837851698036 A -43 0.833242393503 T -44 0.789725301125 N -45 0.769950125783 R -46 0.774444618732 N -47 0.8126030331 T -48 0.80423641695 D -49 0.77167090087 G -50 0.752301800201 S -51 0.775008215122 T -52 0.813932537237 D -53 0.834441616284 Y -54 0.830837519318 G -55 0.826520025365 I -56 0.828559929903 L -57 0.852333063637 Q -58 0.874906091697 I -59 0.901767901349 N -60 0.882411950794 S -61 0.855501700104 R -62 0.864368816881 W -63 0.900667307767 W -64 0.946531463563 C -65 0.907194529307 N -66 0.842473513487 D -67 0.723787165027 G -68 0.637668895168 R -69 0.556304292457 T -70 0.554123676836 P -71 0.581686418733 G -72 0.677100958937 S -73 0.762731174082 R -74 0.850133852365 N -75 0.879140046695 L -76 0.895522757565 C -77 0.897200398807 N -78 0.91289093717 I -79 0.916542101752 P -80 0.909145594739 C -81 0.869009755396 S -82 0.844146869335 A -83 0.833716279155 L -84 0.85156467598 L -85 0.830781621916 S -86 0.795561690874 S -87 0.808079921339 D -88 0.854550993765 I -89 0.92843268701 T -90 0.934615001614 A -91 0.936172216977 S -92 0.930464988061 V -93 0.920057307592 N -94 0.906835881078 C -95 0.886065046814 A -96 0.892540657212 K -97 0.898007881535 K -98 0.907107071789 I -99 0.831466386462 V -100 0.746530826458 S -101 0.681580369432 D -102 0.670534659774 G -103 0.721983086256 N -104 0.787524009807 G -105 0.863597743596 M -106 0.872416323286 N -107 0.874644104132 A -108 0.86624560565 W -109 0.881664608403 V -110 0.895090112421 A -111 0.906987298149 W -112 0.886624336518 R -113 0.868471520721 N -114 0.870533369254 R -115 0.884103999306 C -116 0.878752908488 K -117 0.801392407859 G -118 0.762712477044 T -119 0.721505665106 D -120 0.760469632795 V -121 0.790330873741 Q -122 0.854328581794 A -123 0.870783552044 W -124 0.859846790272 I -125 0.863908820915 R -126 0.870503678904 G -127 0.885554518427 C -128 0.669740331838 R -129 0.593657421342 L - -pH -3.60 diff --git a/train_model/shifts/R015_bmr5142.tab b/train_model/shifts/R015_bmr5142.tab deleted file mode 100644 index ddfb58d..0000000 --- a/train_model/shifts/R015_bmr5142.tab +++ /dev/null @@ -1,1223 +0,0 @@ -DATA SEQUENCE KVFERCELARTLKRLGMDGYRGISLANWMCLAKWESGYNTRATNYNAGDRSTDYGIFQINSRYWCNDGKTPGAVNACHLSCSALLQDNIADAVACAKRVVRDPQGIRAWVAWRNRCQNRDVRQYVQGCGV - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 K C 171.070 -1 K CA 55.530 -1 K HA 3.900 -1 K CB 33.860 -1 K HB2 1.680 -1 K HG3 0.960 -1 K HD2 0.630 -2 V N 126.670 -2 V H 9.080 -2 V C 177.470 -2 V CA 61.400 -2 V HA 4.860 -2 V CB 31.660 -2 V HB 1.970 -2 V HG1 0.890 -2 V HG2 0.890 -3 F N 127.300 -3 F H 9.010 -3 F C 176.090 -3 F CA 59.360 -3 F HA 4.080 -3 F CB 41.330 -3 F HB2 2.980 -3 F HB3 2.760 -4 E N 120.220 -4 E H 8.470 -4 E C 176.550 -4 E CA 56.130 -4 E HA 4.340 -4 E CB 29.800 -4 E HB2 2.370 -4 E HB3 2.600 -4 E HG2 2.030 -4 E HG3 2.220 -5 R N 125.340 -5 R H 8.680 -5 R C 176.820 -5 R CA 60.810 -5 R HA 4.340 -5 R CB 32.090 -5 R HB2 2.470 -5 R HG2 1.920 -5 R HD3 3.190 -6 C N 114.190 -6 C H 8.970 -6 C C 177.180 -6 C CA 54.420 -6 C HA 4.740 -6 C HB2 3.160 -6 C HB3 2.960 -7 E N 123.410 -7 E H 8.080 -7 E C 180.210 -7 E CA 58.880 -7 E HA 4.120 -7 E CB 29.570 -7 E HB2 2.620 -7 E HB3 2.480 -7 E HG2 2.210 -7 E HG3 2.090 -8 L N 121.400 -8 L H 8.600 -8 L C 177.240 -8 L CA 57.610 -8 L HA 3.670 -8 L CB 39.460 -8 L HB2 1.550 -8 L HG 0.770 -8 L HD1 -0.310 -8 L HD2 0.370 -9 A N 122.510 -9 A H 8.450 -9 A C 179.160 -9 A CA 56.520 -9 A HA 3.990 -9 A CB 17.740 -9 A HB 1.500 -10 R N 114.570 -10 R H 8.460 -10 R C 179.460 -10 R CA 60.050 -10 R HA 3.860 -10 R CB 30.920 -10 R HB2 1.820 -10 R HG2 1.520 -10 R HD3 0.750 -11 T N 118.470 -11 T H 7.880 -11 T C 175.420 -11 T CA 67.230 -11 T HA 3.930 -11 T CB 68.750 -11 T HB 4.240 -11 T HG2 1.200 -12 L N 118.670 -12 L H 8.890 -12 L C 178.690 -12 L CA 57.750 -12 L HA 3.630 -12 L CB 41.140 -12 L HB2 1.890 -12 L HB3 0.720 -12 L HG 1.640 -12 L HD1 0.610 -12 L HD2 0.510 -13 K N 118.760 -13 K H 8.240 -13 K C 180.550 -13 K CA 58.830 -13 K HA 4.060 -13 K CB 32.760 -13 K HB2 2.170 -13 K HG3 1.910 -13 K HD2 0.980 -13 K HE2 3.850 -13 K HE3 3.620 -14 R N 121.410 -14 R H 8.040 -14 R C 177.550 -14 R CA 59.210 -14 R HA 4.170 -14 R CB 29.970 -14 R HB2 2.050 -14 R HG2 1.770 -14 R HD3 3.270 -15 L N 116.370 -15 L H 7.550 -15 L C 176.530 -15 L CA 54.410 -15 L HA 4.400 -15 L CB 41.660 -15 L HB2 1.510 -15 L HG 1.810 -15 L HD1 0.710 -15 L HD2 0.830 -16 G N 105.720 -16 G H 7.570 -16 G C 176.130 -16 G CA 47.370 -16 G HA2 4.090 -16 G HA3 3.880 -17 M N 113.610 -17 M H 7.480 -17 M C 177.870 -17 M CA 56.970 -17 M HA 3.940 -17 M CB 34.350 -17 M HB2 1.330 -17 M HB3 1.230 -17 M HG2 1.660 -17 M HG3 1.450 -18 D N 118.210 -18 D H 9.190 -18 D C 175.920 -18 D CA 55.860 -18 D HA 4.430 -18 D CB 41.240 -18 D HB2 3.290 -18 D HB3 2.360 -19 G N 119.470 -19 G H 9.150 -19 G C 175.250 -19 G CA 45.690 -19 G HA2 4.200 -19 G HA3 3.330 -20 Y N 125.870 -20 Y H 8.000 -20 Y C 176.540 -20 Y CA 60.710 -20 Y HA 4.130 -20 Y CB 38.640 -20 Y HB2 3.080 -20 Y HB3 3.340 -21 R N 125.290 -21 R H 9.130 -21 R C 175.930 -21 R CA 56.270 -21 R HA 3.580 -21 R CB 27.030 -21 R HB2 2.030 -21 R HB3 1.670 -21 R HG2 1.090 -21 R HD3 2.940 -22 G N 102.740 -22 G H 7.870 -22 G C 174.450 -22 G CA 45.290 -22 G HA2 4.020 -22 G HA3 3.580 -23 I N 124.490 -23 I H 7.830 -23 I C 175.470 -23 I CA 60.990 -23 I HA 3.810 -23 I CB 38.090 -23 I HB 1.990 -23 I HG12 1.300 -23 I HG2 -0.320 -23 I HD1 0.590 -24 S N 122.630 -24 S H 8.980 -24 S C 174.860 -24 S CA 57.500 -24 S HA 4.420 -24 S CB 65.150 -24 S HB2 3.800 -24 S HB3 4.160 -25 L N 121.100 -25 L H 8.810 -25 L C 177.930 -25 L CA 58.110 -25 L HA 4.210 -25 L CB 42.330 -25 L HB2 2.000 -25 L HG 1.350 -25 L HD1 0.980 -25 L HD2 1.000 -26 A N 118.200 -26 A H 8.990 -26 A C 179.050 -26 A CA 56.020 -26 A HA 3.860 -26 A CB 18.380 -26 A HB 1.550 -27 N N 116.570 -27 N H 7.790 -27 N C 177.680 -27 N CA 58.290 -27 N HA 4.580 -27 N CB 40.690 -27 N HB2 3.060 -27 N HB3 2.120 -28 W N 119.680 -28 W H 7.890 -28 W C 178.640 -28 W CA 60.440 -28 W HA 4.390 -28 W CB 30.670 -28 W HB2 3.360 -28 W HB3 3.060 -29 M N 116.060 -29 M H 8.460 -29 M C 176.980 -29 M CA 55.290 -29 M HA 4.430 -29 M CB 30.790 -29 M HB2 2.340 -29 M HG3 2.060 -30 C N 119.320 -30 C H 8.100 -30 C C 175.720 -30 C CA 60.670 -30 C HA 2.950 -30 C CB 44.560 -30 C HB2 3.140 -31 L N 117.760 -31 L H 8.150 -31 L C 177.340 -31 L CA 58.930 -31 L HA 4.000 -31 L CB 42.130 -31 L HB2 2.420 -31 L HG 1.490 -31 L HD1 -0.140 -31 L HD2 0.480 -32 A N 118.580 -32 A H 8.440 -32 A C 179.500 -32 A CA 55.130 -32 A HA 4.080 -32 A CB 18.590 -32 A HB 1.380 -33 K N 119.310 -33 K H 8.830 -33 K C 180.020 -33 K CA 60.720 -33 K CB 30.800 -33 K HB2 2.130 -33 K HG2 0.680 -33 K HG3 0.460 -33 K HD2 1.480 -33 K HE3 2.660 -34 W N 117.760 -34 W H 7.820 -34 W C 177.870 -34 W CA 59.210 -34 W HA 4.280 -34 W CB 28.950 -34 W HB2 3.320 -34 W HB3 2.800 -35 E N 116.060 -35 E H 8.820 -35 E C 176.970 -35 E CA 57.640 -35 E HA 4.450 -35 E CB 27.520 -35 E HB2 2.050 -35 E HB3 1.940 -35 E HG3 2.690 -36 S N 107.550 -36 S H 7.960 -36 S C 176.760 -36 S CA 57.990 -36 S HA 4.660 -36 S CB 67.840 -36 S HB2 4.440 -36 S HB3 3.550 -37 G N 115.520 -37 G H 8.160 -37 G C 174.450 -37 G CA 47.510 -37 G HA2 3.720 -37 G HA3 3.450 -38 Y N 108.450 -38 Y H 7.400 -38 Y C 173.150 -38 Y CA 56.480 -38 Y HA 3.690 -38 Y CB 36.830 -38 Y HB2 3.820 -38 Y HB3 3.190 -39 N N 116.760 -39 N H 7.130 -39 N C 176.550 -39 N CA 51.460 -39 N HA 5.530 -39 N CB 40.310 -39 N HB2 3.510 -39 N HB3 2.720 -39 N HD21 7.870 -39 N HD22 7.240 -40 T N 115.000 -40 T H 9.270 -40 T C 174.220 -40 T CA 64.570 -40 T HA 4.050 -40 T CB 69.500 -40 T HB 1.550 -40 T HG2 1.590 -41 R N 113.740 -41 R H 7.670 -41 R C 176.450 -41 R CA 55.080 -41 R HA 4.460 -41 R CB 29.980 -41 R HB2 1.680 -41 R HB3 1.570 -41 R HG2 2.090 -41 R HD3 3.220 -42 A N 122.440 -42 A H 6.830 -42 A C 176.770 -42 A CA 53.470 -42 A HA 4.160 -42 A CB 19.060 -42 A HB 1.340 -43 T N 113.660 -43 T H 8.400 -43 T C 173.270 -43 T CA 60.340 -43 T HA 5.290 -43 T CB 72.690 -43 T HB 3.770 -43 T HG2 1.120 -44 N N 118.460 -44 N H 8.130 -44 N C 172.660 -44 N CA 53.350 -44 N HA 5.030 -44 N CB 43.340 -44 N HB2 2.770 -44 N HD21 7.790 -44 N HD22 6.950 -45 Y N 127.250 -45 Y H 9.160 -45 Y C 173.710 -45 Y CA 57.600 -45 Y HA 4.840 -45 Y CB 39.950 -45 Y HB2 3.020 -45 Y HB3 2.790 -46 N N 127.560 -46 N H 8.960 -46 N C 172.870 -46 N CA 51.550 -46 N HA 4.690 -46 N CB 39.170 -46 N HB2 2.770 -46 N HB3 2.690 -46 N HD21 7.140 -46 N HD22 6.900 -47 A N 124.830 -47 A H 8.650 -47 A C 179.500 -47 A CA 54.460 -47 A HA 3.690 -47 A CB 18.370 -47 A HB 1.450 -48 G N 103.900 -48 G H 8.660 -48 G C 174.660 -48 G CA 47.150 -48 G HA2 3.810 -49 D N 116.140 -49 D H 7.180 -49 D C 175.160 -49 D CA 52.270 -49 D HA 4.710 -49 D CB 40.490 -49 D HB2 2.930 -49 D HB3 2.420 -50 R N 113.640 -50 R H 7.910 -50 R C 174.150 -50 R CA 57.650 -50 R HA 3.850 -50 R CB 27.030 -50 R HB2 2.260 -50 R HB3 2.060 -50 R HG2 1.620 -50 R HD3 3.250 -51 S N 113.720 -51 S H 8.060 -51 S C 171.290 -51 S CA 57.360 -51 S HA 4.730 -51 S CB 66.360 -51 S HB2 4.170 -51 S HB3 3.590 -52 T N 115.600 -52 T H 9.170 -52 T C 171.680 -52 T CA 61.610 -52 T HA 5.040 -52 T CB 71.440 -52 T HB 3.860 -52 T HG2 0.390 -53 D N 123.530 -53 D H 8.940 -53 D C 175.340 -53 D CA 51.990 -53 D HA 5.250 -53 D CB 41.950 -53 D HB2 2.720 -53 D HB3 2.050 -54 Y N 117.870 -54 Y H 9.240 -54 Y C 178.340 -54 Y CA 59.580 -54 Y HA 4.810 -54 Y CB 43.050 -54 Y HB2 2.990 -54 Y HB3 2.740 -55 G N 112.090 -55 G H 9.140 -55 G C 177.080 -55 G CA 46.600 -55 G HA2 4.590 -55 G HA3 4.470 -56 I N 121.240 -56 I H 9.300 -56 I C 175.650 -56 I CA 62.170 -56 I HA 4.080 -56 I CB 39.550 -56 I HB 1.180 -56 I HG12 0.060 -56 I HG2 0.060 -57 F N 114.970 -57 F H 8.430 -57 F C 173.060 -57 F CA 56.010 -57 F HA 4.640 -57 F CB 39.630 -57 F HB2 2.680 -58 Q N 113.230 -58 Q H 7.910 -58 Q C 173.840 -58 Q CA 55.210 -58 Q HA 3.470 -58 Q CB 26.970 -58 Q HB2 1.940 -58 Q HB3 2.070 -58 Q HG3 2.590 -59 I N 122.160 -59 I H 7.950 -59 I C 177.170 -59 I CA 61.450 -59 I HA 4.380 -59 I CB 39.390 -59 I HB 1.930 -59 I HG12 1.090 -59 I HG2 1.090 -59 I HD1 1.090 -60 N N 127.390 -60 N H 8.670 -60 N C 176.990 -60 N CA 56.360 -60 N HA 5.710 -60 N CB 43.890 -60 N HB2 3.040 -60 N HB3 3.430 -61 S N 119.140 -61 S H 9.250 -61 S C 174.890 -61 S CA 60.730 -61 S HA 5.170 -61 S CB 64.660 -61 S HB2 4.460 -62 R N 122.960 -62 R H 8.780 -62 R C 177.150 -62 R CA 58.750 -62 R HA 4.170 -62 R CB 30.060 -62 R HB2 1.780 -62 R HG2 1.420 -62 R HD3 1.060 -63 Y N 114.300 -63 Y H 7.440 -63 Y C 176.560 -63 Y CA 58.850 -63 Y HA 4.350 -63 Y CB 40.060 -63 Y HB2 1.590 -64 W N 114.030 -64 W H 7.290 -64 W C 174.410 -64 W CA 58.870 -64 W HA 5.030 -64 W CB 33.920 -64 W HB2 3.360 -65 C N 110.210 -65 C H 7.450 -65 C C 172.180 -65 C CA 52.650 -65 C HA 5.710 -65 C CB 45.600 -65 C HB2 2.830 -65 C HB3 2.490 -66 N N 118.400 -66 N H 8.770 -66 N C 176.650 -66 N CA 51.260 -66 N HA 5.700 -66 N CB 40.570 -66 N HB2 2.890 -66 N HB3 2.490 -66 N HD21 7.740 -66 N HD22 7.170 -67 D N 131.450 -67 D H 10.600 -67 D C 177.460 -67 D CA 51.550 -67 D HA 5.000 -67 D CB 41.090 -67 D HB2 3.320 -67 D HB3 2.310 -68 G N 107.910 -68 G H 8.320 -68 G C 174.170 -68 G CA 46.440 -68 G HA2 4.110 -68 G HA3 3.870 -69 K N 117.280 -69 K H 8.250 -69 K C 175.660 -69 K CA 55.380 -69 K HA 4.820 -69 K CB 33.810 -69 K HB2 1.820 -69 K HB3 1.900 -69 K HG2 1.210 -69 K HG3 1.340 -69 K HD2 1.690 -69 K HE3 3.010 -70 T N 121.120 -70 T H 8.570 -70 T CA 60.180 -70 T HA 4.820 -70 T CB 70.380 -70 T HB 4.110 -70 T HG2 1.060 -71 P C 177.150 -71 P CA 63.220 -71 P HA 4.390 -71 P CB 32.040 -71 P HB2 2.310 -71 P HG2 2.040 -71 P HD2 4.140 -71 P HD3 3.900 -72 G N 109.630 -72 G H 8.870 -72 G C 174.470 -72 G CA 46.170 -72 G HA2 3.810 -72 G HA3 3.690 -73 A N 120.430 -73 A H 7.220 -73 A C 178.460 -73 A CA 52.670 -73 A HA 4.620 -73 A CB 20.910 -73 A HB 1.550 -74 V N 119.360 -74 V H 7.880 -74 V C 175.880 -74 V CA 62.580 -74 V HA 3.920 -74 V CB 33.960 -74 V HB 1.920 -74 V HG1 0.930 -74 V HG2 0.710 -75 N N 119.150 -75 N H 8.820 -75 N C 176.680 -75 N CA 51.270 -75 N HA 3.900 -75 N CB 37.160 -75 N HB2 3.040 -75 N HD21 7.800 -75 N HD22 7.080 -76 A N 120.040 -76 A H 8.280 -76 A C 179.950 -76 A CA 55.170 -76 A HA 4.030 -76 A CB 19.390 -76 A HB 1.470 -77 C N 110.600 -77 C H 9.440 -77 C C 173.020 -77 C CA 55.980 -77 C HA 4.350 -77 C CB 39.420 -77 C HB2 3.510 -78 H N 117.440 -78 H H 7.780 -78 H C 173.270 -78 H CA 55.970 -78 H HA 3.980 -78 H CB 25.760 -78 H HB2 3.450 -78 H HB3 3.270 -79 L N 118.310 -79 L H 8.910 -79 L C 176.520 -79 L CA 53.850 -79 L HA 4.730 -79 L CB 47.110 -79 L HB2 1.660 -79 L HB3 1.220 -79 L HG 0.810 -79 L HD1 0.630 -79 L HD2 0.630 -80 S N 116.770 -80 S H 8.750 -80 S C 176.690 -80 S CA 57.560 -80 S HA 5.010 -80 S CB 63.390 -80 S HB2 3.940 -81 C N 125.690 -81 C H 8.530 -81 C C 176.490 -81 C CA 57.320 -81 C HA 3.940 -81 C CB 37.470 -81 C HB2 1.860 -81 C HB3 1.090 -82 S N 114.290 -82 S H 8.510 -82 S C 177.380 -82 S CA 61.280 -82 S HA 3.890 -82 S HB2 1.690 -83 A N 125.770 -83 A H 7.890 -83 A C 179.110 -83 A CA 54.480 -83 A HA 4.380 -83 A CB 18.270 -83 A HB 1.690 -84 L N 116.450 -84 L H 7.970 -84 L C 174.840 -84 L CA 54.230 -84 L HA 4.360 -84 L CB 40.670 -84 L HB2 2.250 -84 L HG 1.670 -84 L HD1 1.050 -84 L HD2 0.790 -85 L N 117.110 -85 L H 7.200 -85 L C 177.640 -85 L CA 53.330 -85 L HA 5.730 -85 L CB 42.830 -85 L HB2 1.800 -85 L HG 1.120 -85 L HD1 1.040 -85 L HD2 1.040 -86 Q N 116.200 -86 Q H 6.780 -86 Q C 175.490 -86 Q CA 54.520 -86 Q HA 4.420 -86 Q CB 30.890 -86 Q HB2 2.010 -86 Q HB3 1.710 -86 Q HG2 2.510 -86 Q HG3 2.670 -86 Q HE21 7.590 -86 Q HE22 7.070 -87 D N 120.040 -87 D H 8.910 -87 D C 175.950 -87 D CA 57.030 -87 D HA 4.170 -87 D CB 40.050 -87 D HB2 2.500 -87 D HB3 2.640 -88 N N 113.960 -88 N H 7.590 -88 N C 177.340 -88 N CA 52.110 -88 N HA 4.900 -88 N CB 38.240 -88 N HB2 3.020 -88 N HB3 2.790 -88 N HD21 7.840 -88 N HD22 7.090 -89 I N 118.940 -89 I H 8.480 -89 I C 175.120 -89 I CA 61.430 -89 I HA 4.590 -89 I CB 38.710 -89 I HB 2.130 -89 I HG12 1.010 -89 I HG2 1.020 -89 I HD1 0.250 -90 A N 125.510 -90 A H 8.350 -90 A C 180.870 -90 A CA 57.030 -90 A HA 3.880 -90 A CB 17.690 -90 A HB 1.460 -91 D N 118.240 -91 D H 9.290 -91 D C 176.810 -91 D CA 56.900 -91 D HA 4.500 -91 D CB 38.130 -91 D HB2 2.710 -91 D HB3 2.480 -92 A N 122.590 -92 A H 7.680 -92 A C 178.750 -92 A CA 55.710 -92 A HA 3.960 -92 A CB 17.710 -92 A HB 1.580 -93 V N 117.730 -93 V H 8.740 -93 V C 176.350 -93 V CA 66.940 -93 V HA 3.250 -93 V CB 31.120 -93 V HB 2.170 -93 V HG1 0.820 -93 V HG2 0.820 -94 A N 120.890 -94 A H 8.100 -94 A C 180.870 -94 A CA 55.420 -94 A HA 3.890 -94 A CB 17.840 -94 A HB 1.550 -95 C N 115.760 -95 C H 8.430 -95 C C 174.740 -95 C CA 55.250 -95 C HA 4.980 -95 C CB 34.890 -95 C HB2 3.370 -95 C HB3 2.690 -96 A N 123.710 -96 A H 8.890 -96 A C 179.150 -96 A CA 56.070 -96 A HA 3.770 -96 A CB 17.570 -96 A HB 0.850 -97 K N 113.930 -97 K H 8.030 -97 K C 177.360 -97 K CA 59.940 -97 K HA 3.630 -97 K CB 33.040 -97 K HB2 1.730 -97 K HG2 1.030 -97 K HG3 1.220 -97 K HD2 0.820 -97 K HE2 -0.490 -97 K HE3 -0.050 -98 R N 117.650 -98 R H 7.130 -98 R C 179.660 -98 R CA 58.240 -98 R HA 4.010 -98 R CB 28.330 -98 R HB2 1.940 -98 R HG2 1.630 -98 R HD3 2.680 -99 V N 122.700 -99 V H 8.420 -99 V C 180.100 -99 V CA 65.760 -99 V HA 2.480 -99 V CB 30.550 -99 V HB 1.910 -99 V HG1 -0.370 -99 V HG2 -0.630 -100 V N 107.600 -100 V H 7.540 -100 V C 174.650 -100 V CA 63.320 -100 V HA 3.940 -100 V CB 31.260 -100 V HB 2.440 -100 V HG1 1.060 -100 V HG2 1.420 -101 R N 118.670 -101 R H 7.610 -101 R C 177.460 -101 R CA 58.710 -101 R HA 4.180 -101 R CB 31.220 -101 R HB2 2.190 -101 R HB3 1.950 -101 R HG2 1.330 -101 R HG3 2.660 -101 R HD2 3.540 -101 R HD3 3.310 -102 D N 120.910 -102 D H 7.420 -102 D CA 53.820 -102 D HA 4.940 -102 D CB 38.820 -102 D HB2 3.060 -103 P C 178.190 -103 P CA 66.220 -103 P HA 4.200 -103 P CB 32.440 -103 P HB2 2.310 -103 P HG2 2.160 -103 P HG3 2.040 -103 P HD3 3.760 -104 Q N 113.040 -104 Q H 8.630 -104 Q C 177.040 -104 Q CA 57.490 -104 Q HA 4.100 -104 Q CB 28.990 -104 Q HB2 1.980 -104 Q HB3 1.810 -104 Q HG3 2.310 -104 Q HE21 7.560 -104 Q HE22 6.870 -105 G N 108.190 -105 G H 8.090 -105 G C 175.830 -105 G CA 45.930 -105 G HA2 3.880 -106 I N 126.560 -106 I H 8.730 -106 I C 173.910 -106 I CA 62.720 -106 I HA 3.970 -106 I CB 38.760 -106 I HB 0.900 -106 I HG12 -0.470 -106 I HG2 -0.480 -106 I HD1 -0.710 -107 R N 116.270 -107 R H 7.350 -107 R C 175.380 -107 R CA 57.720 -107 R HA 4.090 -107 R CB 29.230 -107 R HB2 2.140 -107 R HG2 1.830 -107 R HD3 3.360 -108 A N 119.380 -108 A H 7.190 -108 A C 178.110 -108 A CA 54.160 -108 A HA 3.820 -108 A CB 18.990 -108 A HB 0.900 -109 W N 115.200 -109 W H 7.510 -109 W C 176.770 -109 W CA 59.270 -109 W HA 4.830 -109 W CB 29.730 -109 W HB2 3.240 -110 V N 128.400 -110 V H 9.020 -110 V C 177.380 -110 V CA 66.360 -110 V HA 3.620 -110 V CB 31.830 -110 V HB 2.180 -110 V HG1 1.120 -110 V HG2 1.040 -111 A N 119.120 -111 A H 8.940 -111 A C 180.180 -111 A CA 55.190 -111 A HA 4.240 -111 A CB 18.020 -111 A HB 1.430 -112 W N 114.080 -112 W H 7.390 -112 W C 179.130 -112 W CA 62.690 -112 W HA 3.680 -112 W CB 28.620 -112 W HB2 3.820 -112 W HB3 3.110 -113 R N 118.980 -113 R H 7.780 -113 R C 177.720 -113 R CA 59.600 -113 R HA 3.810 -113 R CB 30.210 -113 R HB2 2.210 -113 R HG2 1.650 -113 R HG3 1.900 -113 R HD2 3.620 -113 R HD3 3.300 -114 N N 112.820 -114 N H 7.980 -114 N C 176.760 -114 N CA 54.690 -114 N HA 4.460 -114 N CB 39.010 -114 N HB2 2.630 -114 N HD21 7.560 -114 N HD22 7.060 -115 R N 113.260 -115 R H 7.880 -115 R C 175.910 -115 R CA 54.740 -115 R HA 3.970 -115 R CB 31.360 -115 R HB2 1.310 -115 R HG2 1.060 -115 R HD3 2.630 -116 C N 114.300 -116 C H 7.350 -116 C C 173.450 -116 C CA 54.990 -116 C HA 4.320 -116 C CB 44.140 -116 C HB2 2.490 -116 C HB3 1.610 -117 Q N 120.720 -117 Q H 6.710 -117 Q CA 57.150 -117 Q HA 3.110 -117 Q CB 28.390 -117 Q HB2 1.650 -117 Q HG3 0.590 -118 N N 119.330 -118 N H 9.360 -118 N C 173.360 -118 N CA 54.630 -118 N HA 4.390 -118 N CB 37.030 -118 N HB2 3.110 -119 R N 115.970 -119 R H 7.480 -119 R C 174.780 -119 R CA 53.950 -119 R HA 4.570 -119 R CB 32.500 -119 R HB2 1.740 -119 R HG2 1.310 -119 R HD2 2.920 -119 R HD3 2.630 -120 D N 118.630 -120 D H 8.600 -120 D C 177.640 -120 D CA 54.000 -120 D HA 4.700 -120 D CB 39.700 -120 D HB2 2.920 -120 D HB3 2.730 -121 V N 119.170 -121 V H 8.840 -121 V C 176.660 -121 V CA 61.010 -121 V HA 4.870 -121 V CB 32.200 -121 V HB 2.730 -121 V HG1 1.170 -121 V HG2 0.870 -122 R N 122.580 -122 R H 8.350 -122 R C 179.290 -122 R CA 59.660 -122 R HA 3.960 -122 R CB 29.970 -122 R HB2 2.010 -122 R HG2 1.880 -122 R HD3 3.290 -123 Q N 115.650 -123 Q H 9.080 -123 Q C 177.220 -123 Q CA 57.770 -123 Q HA 4.090 -123 Q CB 27.570 -123 Q HB2 1.260 -123 Q HG2 1.880 -123 Q HG3 1.740 -124 Y N 116.450 -124 Y H 7.590 -124 Y C 176.130 -124 Y CA 62.250 -124 Y HA 4.160 -124 Y CB 38.900 -124 Y HB2 3.260 -124 Y HB3 2.960 -125 V N 103.260 -125 V H 7.230 -125 V C 175.850 -125 V CA 60.020 -125 V HA 4.520 -125 V CB 33.090 -125 V HB 2.350 -125 V HG1 0.960 -125 V HG2 0.800 -126 Q N 124.180 -126 Q H 7.370 -126 Q C 176.660 -126 Q CA 57.470 -126 Q HA 4.230 -126 Q CB 28.370 -126 Q HB2 2.100 -126 Q HB3 1.980 -126 Q HG3 2.400 -127 G N 112.870 -127 G H 9.350 -127 G C 175.790 -127 G CA 45.820 -127 G HA2 4.230 -127 G HA3 3.870 -128 C N 113.690 -128 C H 7.660 -128 C C 175.500 -128 C CA 51.960 -128 C HA 4.920 -128 C CB 35.050 -128 C HB2 3.220 -128 C HB3 2.690 -129 G N 111.540 -129 G H 9.010 -129 G C 174.500 -129 G CA 46.960 -129 G HA2 3.910 -130 V N 115.920 -130 V H 7.630 -130 V CA 61.250 -130 V HA 4.300 -130 V CB 33.610 -130 V HB 2.210 -130 V HG1 0.750 -130 V HG2 0.750 - -S2 -1 0.667916994629 K -2 0.689408471064 V -3 0.723710774535 F -4 0.776812073997 E -5 0.827819236422 R -6 0.872372064917 C -7 0.888677417595 E -8 0.886621644174 L -9 0.889944178675 A -10 0.899862398771 R -11 0.904450208588 T -12 0.894608985022 L -13 0.87257790137 K -14 0.845358837597 R -15 0.833354847001 L -16 0.834309409226 G -17 0.85024937082 M -18 0.856791008649 D -19 0.855734944817 G -20 0.830190250899 Y -21 0.799540827398 R -22 0.754305481204 G -23 0.740188529252 I -24 0.756671265472 S -25 0.813101325737 L -26 0.863951575226 A -27 0.876382922103 N -28 0.878327975227 W -29 0.87709096191 M -30 0.893895364283 C -31 0.893975697921 L -32 0.892620370218 A -33 0.883448945039 K -34 0.870531770891 W -35 0.858953988722 E -36 0.863585405122 S -37 0.880452405376 G -38 0.899415486926 Y -39 0.889069360497 N -40 0.861727085995 T -41 0.843838228742 R -42 0.840632418323 A -43 0.85517175211 T -44 0.851629048069 N -45 0.848559777867 Y -46 0.830092669413 N -47 0.806821768217 A -48 0.797076559527 G -49 0.809701898608 D -50 0.848129673501 R -51 0.865116291396 S -52 0.867228548103 T -53 0.863171769328 D -54 0.863371150955 Y -55 0.866609134433 G -56 0.862672747608 I -57 0.860326605082 F -58 0.865517605526 Q -59 0.866478768391 I -60 0.874244815774 N -61 0.85252004544 S -62 0.843974785592 R -63 0.859065208355 Y -64 0.899912367002 W -65 0.937504992404 C -66 0.912159190854 N -67 0.866335956611 D -68 0.785935267112 G -69 0.748580625582 K -70 0.713443050299 T -71 0.708844305363 P -72 0.685526214216 G -73 0.714084175249 A -74 0.758245212439 V -75 0.837320295455 N -76 0.867511709742 A -77 0.883319023578 C -78 0.87092452101 H -79 0.866730102693 L -80 0.871194367869 S -81 0.881442933409 C -82 0.879133396846 S -83 0.87194793835 A -84 0.869782498032 L -85 0.880647189467 L -86 0.878616645843 Q -87 0.869165788863 D -88 0.860576391108 N -89 0.864699667286 I -90 0.880120166403 A -91 0.887505546812 D -92 0.895709452076 A -93 0.898372347362 V -94 0.902338206031 A -95 0.900131829067 C -96 0.900492434874 A -97 0.909644401643 K -98 0.919602468755 R -99 0.922950514579 V -100 0.896900587959 V -101 0.869015146922 R -102 0.837006901608 D -103 0.808322898269 P -104 0.790635148528 Q -105 0.786952161196 G -106 0.813017419812 I -107 0.829664090584 R -108 0.850591860466 A -109 0.862365253583 W -110 0.893423325271 V -111 0.913389523753 A -112 0.920669153574 W -113 0.896469706187 R -114 0.881475488489 N -115 0.881001610868 R -116 0.896799762539 C -117 0.900120674789 Q -118 0.877992210146 N -119 0.858168894659 R -120 0.847527295765 D -121 0.856266573992 V -122 0.868610454798 R -123 0.880990103718 Q -124 0.880635572977 Y -125 0.866414683139 V -126 0.854655446808 Q -127 0.853493423782 G -128 0.858116956073 C -129 0.814678393243 G -130 0.791738253744 V - -pH -3.80 diff --git a/train_model/shifts/R016_bmr4371.tab b/train_model/shifts/R016_bmr4371.tab deleted file mode 100644 index 5881712..0000000 --- a/train_model/shifts/R016_bmr4371.tab +++ /dev/null @@ -1,1205 +0,0 @@ -DATA SEQUENCE MQDWLTFQKKHITNTRDVDCDNILSTNLFHCKDKNTFIYSRPEPVKAICKGIIASKNVLTTSEFYLSDCNVTSRPCKYKLKKSTNKFCVTCENQAPVHFVGVGSC - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -0 M HA 4.130 -0 M HB2 2.140 -0 M HG2 2.600 -0 M HG3 2.540 -0 M C 172.290 -0 M CA 55.350 -0 M CB 32.850 -0 M CG 31.290 -1 Q H 8.830 -1 Q HA 4.650 -1 Q HB2 2.170 -1 Q HB3 2.050 -1 Q HG2 2.430 -1 Q HE21 7.510 -1 Q HE22 6.830 -1 Q C 173.850 -1 Q CA 55.660 -1 Q CB 28.160 -1 Q CG 34.100 -1 Q NE2 111.550 -1 Q N 123.690 -2 D H 7.920 -2 D HA 4.800 -2 D HB2 3.140 -2 D HB3 2.860 -2 D C 175.870 -2 D CA 52.960 -2 D CB 42.660 -2 D N 121.420 -3 W H 8.920 -3 W HA 5.470 -3 W HB2 3.340 -3 W HB3 3.170 -3 W HD1 7.250 -3 W HE1 10.260 -3 W HZ2 7.330 -3 W HH2 7.160 -3 W HZ3 6.810 -3 W HE3 8.200 -3 W C 178.070 -3 W CA 58.160 -3 W CB 31.290 -3 W CD1 128.590 -3 W CE3 125.610 -3 W CH2 124.660 -3 W CZ2 116.970 -3 W CZ3 121.700 -3 W N 123.460 -3 W NE1 129.600 -4 L H 8.060 -4 L HA 3.710 -4 L HB2 1.720 -4 L HB3 1.570 -4 L HG 1.570 -4 L HD1 0.860 -4 L HD2 0.810 -4 L C 179.820 -4 L CA 58.630 -4 L CB 40.980 -4 L CG 27.540 -4 L CD1 24.260 -4 L CD2 24.100 -4 L N 120.870 -5 T H 8.580 -5 T HA 3.690 -5 T HB 4.310 -5 T HG2 1.250 -5 T C 175.780 -5 T CA 67.230 -5 T CB 68.160 -5 T CG2 21.910 -5 T N 116.490 -6 F H 8.470 -6 F HA 4.060 -6 F HB2 3.670 -6 F HB3 3.140 -6 F HD1 7.060 -6 F HE1 6.970 -6 F HZ 6.850 -6 F C 177.980 -6 F CA 62.230 -6 F CB 39.730 -6 F CD1 132.590 -6 F CE1 130.050 -6 F CZ 128.550 -6 F N 123.600 -7 Q H 8.270 -7 Q HA 3.510 -7 Q HB2 1.760 -7 Q HB3 1.630 -7 Q HG2 1.240 -7 Q HE21 6.550 -7 Q HE22 4.670 -7 Q C 178.360 -7 Q CA 59.730 -7 Q CB 30.350 -7 Q CG 34.730 -7 Q NE2 107.450 -7 Q N 117.590 -8 K H 7.510 -8 K HA 3.930 -8 K HB2 1.760 -8 K HB3 1.690 -8 K HG2 1.540 -8 K HG3 1.400 -8 K HD2 1.540 -8 K HE2 2.820 -8 K C 178.800 -8 K CA 59.100 -8 K CB 32.850 -8 K CG 25.330 -8 K CD 29.470 -8 K CE 42.230 -8 K N 117.860 -9 K H 7.950 -9 K HA 4.090 -9 K HB2 1.290 -9 K HB3 0.960 -9 K HG2 1.360 -9 K HG3 0.360 -9 K HD2 1.440 -9 K HE2 2.620 -9 K HE3 2.430 -9 K C 176.510 -9 K CA 57.540 -9 K CB 34.730 -9 K CG 26.600 -9 K CD 29.730 -9 K CE 41.910 -9 K N 114.030 -10 H H 7.760 -10 H HA 4.520 -10 H HB2 2.580 -10 H HB3 1.760 -10 H HD2 6.420 -10 H HE1 8.270 -10 H HE2 7.960 -10 H C 173.760 -10 H CA 55.660 -10 H CB 30.350 -10 H CD2 122.930 -10 H CE1 136.850 -10 H N 107.740 -11 I H 8.270 -11 I HA 5.080 -11 I HB 2.180 -11 I HG12 1.610 -11 I HG13 1.280 -11 I HG2 1.020 -11 I HD1 1.070 -11 I C 174.960 -11 I CA 60.980 -11 I CB 37.850 -11 I CG1 28.370 -11 I CG2 17.850 -11 I CD1 13.160 -11 I N 122.240 -12 T H 8.580 -12 T HA 5.020 -12 T HB 3.680 -12 T HG2 1.050 -12 T C 171.330 -12 T CA 58.160 -12 T CB 70.980 -12 T CG2 20.040 -12 T N 120.600 -13 N H 8.250 -13 N HA 4.910 -13 N HB2 3.010 -13 N HB3 2.800 -13 N HD21 7.490 -13 N HD22 6.750 -13 N C 174.810 -13 N CA 52.850 -13 N CB 38.480 -13 N ND2 111.280 -13 N N 123.060 -14 T H 7.910 -14 T HA 4.440 -14 T HB 3.910 -14 T HG2 0.790 -14 T C 172.640 -14 T CA 59.100 -14 T CB 69.730 -14 T CG2 19.100 -14 T N 113.760 -15 R H 8.440 -15 R HA 3.530 -15 R HB2 1.340 -15 R HB3 0.920 -15 R HG2 0.990 -15 R HD2 2.710 -15 R HE 7.020 -15 R HH11 6.830 -15 R C 178.500 -15 R CA 57.850 -15 R CB 29.100 -15 R CG 26.290 -15 R CD 43.160 -15 R N 125.520 -15 R NE 83.290 -15 R NH1 73.060 -16 D H 7.870 -16 D HA 4.570 -16 D HB2 2.400 -16 D HB3 2.220 -16 D C 174.050 -16 D CA 53.160 -16 D CB 38.790 -16 D N 122.240 -17 V H 6.510 -17 V HA 3.130 -17 V HB 1.280 -17 V HG1 0.370 -17 V HG2 -0.060 -17 V C 175.340 -17 V CA 62.540 -17 V CB 32.540 -17 V CG1 21.290 -17 V CG2 20.350 -17 V N 120.870 -18 D H 8.490 -18 D HA 4.600 -18 D HB2 2.860 -18 D HB3 2.440 -18 D C 175.780 -18 D CA 51.290 -18 D CB 37.850 -18 D N 126.610 -19 C H 7.820 -19 C HA 3.540 -19 C HB2 2.950 -19 C HB3 2.300 -19 C C 174.960 -19 C CA 58.160 -19 C CB 40.660 -19 C N 121.140 -20 D H 8.650 -20 D HA 4.330 -20 D HB2 2.810 -20 D HB3 2.670 -20 D C 177.770 -20 D CA 57.540 -20 D CB 39.410 -20 D N 117.860 -21 N H 7.120 -21 N HA 4.620 -21 N HB2 2.590 -21 N HB3 2.560 -21 N HD21 8.250 -21 N HD22 6.790 -21 N C 176.420 -21 N CA 54.410 -21 N CB 39.410 -21 N ND2 115.110 -21 N N 114.850 -22 I H 7.720 -22 I HA 3.960 -22 I HB 1.360 -22 I HG12 1.360 -22 I HG13 1.080 -22 I HG2 0.660 -22 I HD1 0.590 -22 I C 178.150 -22 I CA 63.480 -22 I CB 38.790 -22 I CG1 28.480 -22 I CG2 17.850 -22 I CD1 12.850 -22 I N 118.960 -23 L H 8.400 -23 L HA 3.770 -23 L HB2 1.450 -23 L HG 0.600 -23 L HD1 0.020 -23 L HD2 -0.050 -23 L C 176.340 -23 L CA 56.600 -23 L CB 38.160 -23 L CG 28.790 -23 L CD1 25.040 -23 L CD2 23.480 -23 L N 121.140 -24 S H 7.010 -24 S HA 4.720 -24 S HB2 4.120 -24 S C 176.010 -24 S CA 58.480 -24 S CB 64.410 -24 S N 109.380 -25 T H 7.410 -25 T HA 4.510 -25 T HB 4.610 -25 T HG2 1.480 -25 T C 176.160 -25 T CA 61.910 -25 T CB 72.230 -25 T CG2 21.600 -25 T N 112.390 -26 N H 8.990 -26 N HA 3.980 -26 N HB2 2.800 -26 N HB3 2.790 -26 N HD21 7.540 -26 N HD22 6.890 -26 N C 175.370 -26 N CA 55.660 -26 N CB 37.850 -26 N ND2 112.100 -26 N N 119.500 -27 L H 7.300 -27 L HA 3.850 -27 L HB2 1.240 -27 L HB3 0.950 -27 L HG 0.640 -27 L HD1 0.630 -27 L HD2 0.450 -27 L C 176.480 -27 L CA 56.910 -27 L CB 42.850 -27 L CG 26.290 -27 L CD1 23.790 -27 L CD2 25.350 -27 L N 118.140 -28 F H 6.950 -28 F HA 4.520 -28 F HB2 2.990 -28 F HD1 7.020 -28 F HE1 7.290 -28 F HZ 7.030 -28 F C 176.420 -28 F CA 58.480 -28 F CB 43.790 -28 F CD1 132.020 -28 F CE1 130.370 -28 F CZ 131.300 -28 F N 112.390 -29 H H 8.980 -29 H HA 4.310 -29 H HB2 3.280 -29 H HB3 3.190 -29 H HD2 7.160 -29 H HE1 8.550 -29 H HE2 8.360 -29 H C 173.850 -29 H CA 56.600 -29 H CB 27.230 -29 H CD2 121.540 -29 H CE1 135.580 -29 H N 114.850 -30 C H 9.070 -30 C HA 4.430 -30 C HB2 3.300 -30 C HB3 3.270 -30 C C 175.370 -30 C CA 56.600 -30 C CB 39.410 -30 C N 109.660 -31 K H 6.840 -31 K HA 4.320 -31 K HB2 2.210 -31 K HB3 1.740 -31 K HG2 1.620 -31 K HG3 1.530 -31 K HD2 2.020 -31 K HD3 1.830 -31 K HE2 3.330 -31 K HE3 3.280 -31 K C 176.190 -31 K CA 56.600 -31 K CB 32.850 -31 K CG 23.790 -31 K CD 30.350 -31 K CE 41.900 -31 K N 117.310 -32 D H 8.590 -32 D HA 4.240 -32 D HB2 2.820 -32 D HB3 2.780 -32 D C 174.810 -32 D CA 57.850 -32 D CB 40.350 -32 D N 121.960 -33 K H 7.470 -33 K HA 5.430 -33 K HB2 1.900 -33 K HB3 1.800 -33 K HG2 1.320 -33 K HD2 1.610 -33 K HE2 2.930 -33 K C 175.720 -33 K CA 54.730 -33 K CB 35.980 -33 K CG 24.410 -33 K CD 29.410 -33 K CE 42.230 -33 K N 114.850 -34 N H 8.010 -34 N HA 4.580 -34 N HB2 2.060 -34 N HB3 1.600 -34 N HD22 6.170 -34 N HD21 3.610 -34 N C 172.730 -34 N CA 55.040 -34 N CB 45.040 -34 N ND2 114.290 -34 N N 116.490 -35 T H 7.960 -35 T HA 4.520 -35 T HB 2.440 -35 T HG2 0.780 -35 T C 172.290 -35 T CA 62.540 -35 T CB 69.410 -35 T CG2 23.790 -35 T N 123.330 -36 F H 9.240 -36 F HA 4.610 -36 F HB2 2.910 -36 F HB3 2.530 -36 F HD1 6.880 -36 F HE1 6.900 -36 F HZ 6.390 -36 F C 173.580 -36 F CA 55.980 -36 F CB 41.290 -36 F CD1 132.570 -36 F CE1 131.210 -36 F CZ 129.240 -36 F N 125.790 -37 I H 9.370 -37 I HA 4.260 -37 I HB 1.740 -37 I HG12 1.060 -37 I HG13 0.050 -37 I HG2 0.810 -37 I HD1 0.360 -37 I C 175.520 -37 I CA 60.660 -37 I CB 40.980 -37 I CG1 26.290 -37 I CG2 19.100 -37 I CD1 15.970 -37 I N 123.050 -38 Y H 8.930 -38 Y HA 5.400 -38 Y HB2 3.150 -38 Y HB3 2.590 -38 Y HD1 6.890 -38 Y HE1 6.640 -38 Y C 173.380 -38 Y CA 55.350 -38 Y CB 37.540 -38 Y CD1 132.550 -38 Y CE1 119.810 -38 Y N 129.620 -39 S H 7.700 -39 S HA 4.340 -39 S HB2 4.160 -39 S HB3 3.170 -39 S C 174.020 -39 S CA 57.230 -39 S CB 65.040 -39 S N 121.140 -40 R H 8.390 -40 R HA 4.700 -40 R HB2 2.380 -40 R HB3 1.670 -40 R HG2 1.870 -40 R HG3 1.830 -40 R HD2 3.340 -40 R HD3 3.290 -40 R HE 7.490 -40 R HH11 6.770 -40 R C 177.240 -40 R CA 56.290 -40 R CB 28.790 -40 R CG 27.850 -40 R CD 43.160 -40 R N 123.600 -40 R NE 84.490 -40 R NH1 71.650 -41 P HA 4.430 -41 P HB2 2.440 -41 P HB3 2.290 -41 P HG2 2.270 -41 P HG3 2.110 -41 P HD2 3.940 -41 P HD3 3.900 -41 P C 178.450 -41 P CA 65.980 -41 P CB 32.230 -41 P CG 28.160 -41 P CD 50.350 -42 E H 9.310 -42 E HA 4.170 -42 E HB2 2.310 -42 E HB3 1.980 -42 E HG2 2.640 -42 E HG3 2.390 -42 E C 176.920 -42 E CA 63.480 -42 E CB 25.660 -42 E CG 36.910 -42 E N 118.680 -43 P HA 4.430 -43 P HB2 2.440 -43 P HB3 1.880 -43 P HG2 2.080 -43 P HD2 3.910 -43 P HD3 3.650 -43 P C 178.300 -43 P CA 65.350 -43 P CB 31.600 -43 P CG 28.160 -43 P CD 50.040 -44 V H 6.860 -44 V HA 3.870 -44 V HB 2.580 -44 V HG1 1.240 -44 V HG2 1.160 -44 V C 176.630 -44 V CA 65.040 -44 V CB 31.910 -44 V CG1 22.850 -44 V CG2 23.160 -44 V N 115.950 -45 K H 8.410 -45 K HA 2.860 -45 K HB2 1.570 -45 K HB3 1.470 -45 K HG2 1.110 -45 K HG3 -0.150 -45 K HD2 1.220 -45 K HD3 1.140 -45 K HE2 2.380 -45 K HE3 2.210 -45 K C 179.530 -45 K CA 59.410 -45 K CB 32.540 -45 K CG 25.660 -45 K CD 29.410 -45 K CE 42.230 -45 K N 121.420 -46 A H 7.700 -46 A HA 3.880 -46 A HB 1.420 -46 A C 178.970 -46 A CA 54.100 -46 A CB 18.470 -46 A N 115.950 -47 I H 7.360 -47 I HA 3.650 -47 I HB 1.710 -47 I HG12 1.780 -47 I HG13 1.250 -47 I HG2 0.650 -47 I HD1 0.760 -47 I C 177.160 -47 I CA 64.410 -47 I CB 38.480 -47 I CG1 27.230 -47 I CG2 16.910 -47 I CD1 15.660 -47 I N 119.500 -48 C H 7.100 -48 C HA 4.670 -48 C HB2 2.940 -48 C HB3 1.820 -48 C C 174.290 -48 C CA 51.600 -48 C CB 36.290 -48 C N 111.850 -49 K H 7.250 -49 K HA 3.830 -49 K HB2 1.750 -49 K HG2 1.380 -49 K HG3 1.330 -49 K HD2 1.650 -49 K HD3 1.620 -49 K HE2 2.920 -49 K C 177.680 -49 K CA 59.410 -49 K CB 32.230 -49 K CG 24.730 -49 K CD 29.490 -49 K CE 42.230 -49 K N 123.880 -50 G H 9.100 -50 G HA2 4.090 -50 G HA3 3.460 -50 G C 173.380 -50 G CA 45.350 -50 G N 114.030 -51 I H 7.760 -51 I HA 3.960 -51 I HB 1.700 -51 I HG12 1.220 -51 I HG13 0.930 -51 I HG2 0.730 -51 I HD1 0.710 -51 I C 173.790 -51 I CA 60.660 -51 I CB 36.290 -51 I CG1 26.600 -51 I CG2 18.790 -51 I CD1 12.540 -51 I N 122.510 -52 I H 8.200 -52 I HA 3.770 -52 I HB 1.880 -52 I HG12 1.360 -52 I HG13 1.140 -52 I HG2 0.920 -52 I HD1 0.710 -52 I C 176.600 -52 I CA 63.480 -52 I CB 37.850 -52 I CG1 28.160 -52 I CG2 17.540 -52 I CD1 11.910 -52 I N 128.250 -53 A H 7.710 -53 A HA 4.270 -53 A HB 1.350 -53 A C 176.600 -53 A CA 51.910 -53 A CB 18.790 -53 A N 123.600 -54 S H 7.890 -54 S HA 4.950 -54 S HB2 3.630 -54 S C 175.840 -54 S CA 58.790 -54 S CB 63.480 -54 S N 112.670 -55 K H 8.340 -55 K HA 4.310 -55 K HB2 1.760 -55 K HB3 1.530 -55 K HG2 1.320 -55 K HD2 1.590 -55 K HE2 2.910 -55 K C 174.430 -55 K CA 56.290 -55 K CB 35.980 -55 K CG 24.410 -55 K CD 29.570 -55 K CE 42.280 -55 K N 125.790 -56 N H 8.630 -56 N HA 5.720 -56 N HB2 2.730 -56 N HB3 2.430 -56 N HD21 7.640 -56 N HD22 6.930 -56 N C 175.020 -56 N CA 51.910 -56 N CB 36.910 -56 N ND2 111.550 -56 N N 126.340 -57 V H 9.320 -57 V HA 4.090 -57 V HB 1.740 -57 V HG1 0.720 -57 V HG2 0.670 -57 V C 172.470 -57 V CA 61.600 -57 V CB 36.290 -57 V CG1 21.910 -57 V CG2 21.290 -57 V N 125.250 -58 L H 8.020 -58 L HA 4.590 -58 L HB2 1.670 -58 L HB3 1.390 -58 L HG 1.740 -58 L HD1 0.810 -58 L HD2 0.420 -58 L C 177.270 -58 L CA 52.540 -58 L CB 43.790 -58 L CG 25.980 -58 L CD1 26.600 -58 L CD2 22.850 -58 L N 127.980 -59 T H 8.590 -59 T HA 4.020 -59 T HB 4.570 -59 T HG2 0.450 -59 T C 174.670 -59 T CA 63.160 -59 T CB 69.730 -59 T CG2 21.600 -59 T N 118.680 -60 T H 8.440 -60 T HA 4.180 -60 T HB 4.300 -60 T HG2 1.240 -60 T C 175.160 -60 T CA 62.850 -60 T CB 69.100 -60 T CG2 22.220 -60 T N 111.850 -61 S H 7.510 -61 S HA 4.580 -61 S HB2 3.610 -61 S C 172.700 -61 S CA 56.600 -61 S CB 65.040 -61 S N 114.580 -62 E H 8.290 -62 E HA 4.130 -62 E HB2 1.720 -62 E HB3 1.630 -62 E HG2 2.290 -62 E HG3 2.130 -62 E C 175.400 -62 E CA 55.980 -62 E CB 30.460 -62 E CG 35.350 -62 E N 118.680 -63 F H 8.550 -63 F HA 4.550 -63 F HB2 3.280 -63 F HB3 2.960 -63 F HD1 7.400 -63 F HD2 7.400 -63 F HE1 7.130 -63 F HE2 7.130 -63 F HZ 7.100 -63 F C 174.310 -63 F CA 56.600 -63 F CB 44.100 -63 F CD1 132.650 -63 F CD2 132.650 -63 F CE1 131.250 -63 F CE2 131.250 -63 F CZ 129.660 -63 F N 121.420 -64 Y H 9.660 -64 Y HA 4.890 -64 Y HB2 3.550 -64 Y HB3 2.980 -64 Y HD1 7.360 -64 Y HE1 6.880 -64 Y C 175.020 -64 Y CA 58.480 -64 Y CB 38.160 -64 Y CD1 132.910 -64 Y CE1 120.100 -64 Y N 119.780 -65 L H 9.280 -65 L HA 5.360 -65 L HB2 1.950 -65 L HB3 1.200 -65 L HG 1.940 -65 L HD1 0.910 -65 L HD2 0.690 -65 L C 178.070 -65 L CA 53.790 -65 L CB 43.790 -65 L CG 26.600 -65 L CD1 27.540 -65 L CD2 24.100 -65 L N 126.340 -66 S H 9.350 -66 S HA 5.080 -66 S HB2 3.900 -66 S HB3 3.680 -66 S HG 6.040 -66 S C 171.790 -66 S CA 58.160 -66 S CB 66.290 -66 S N 121.140 -67 D H 9.360 -67 D HA 5.360 -67 D HB2 2.530 -67 D C 175.400 -67 D CA 53.480 -67 D CB 43.790 -67 D N 126.070 -68 C H 8.430 -68 C HA 5.190 -68 C HB2 2.450 -68 C HB3 2.270 -68 C C 173.200 -68 C CA 53.480 -68 C CB 41.600 -68 C N 120.320 -69 N H 8.680 -69 N HA 5.480 -69 N HB2 2.820 -69 N HB3 2.700 -69 N HD21 7.380 -69 N HD22 6.980 -69 N C 174.930 -69 N CA 52.540 -69 N CB 41.910 -69 N ND2 111.280 -69 N N 121.690 -70 V H 8.890 -70 V HA 3.670 -70 V HB 2.240 -70 V HG1 0.910 -70 V HG2 0.790 -70 V C 174.810 -70 V CA 63.480 -70 V CB 31.910 -70 V CG1 19.410 -70 V CG2 21.910 -70 V N 128.530 -71 T H 8.040 -71 T HA 4.620 -71 T HB 4.570 -71 T HG2 1.150 -71 T C 173.170 -71 T CA 60.660 -71 T CB 70.980 -71 T CG2 21.600 -71 T N 116.490 -72 S H 8.050 -72 S HA 4.190 -72 S HB2 3.980 -72 S HB3 3.870 -72 S C 174.170 -72 S CA 59.730 -72 S CB 63.160 -72 S N 111.850 -73 R H 7.690 -73 R HA 4.670 -73 R HB2 1.520 -73 R HB3 1.400 -73 R HG2 1.530 -73 R HG3 1.490 -73 R HD2 3.080 -73 R HE 7.060 -73 R C 172.170 -73 R CA 52.540 -73 R CB 30.660 -73 R CG 26.600 -73 R CD 43.480 -73 R N 123.880 -73 R NE 84.800 -74 P HA 3.920 -74 P HB2 2.190 -74 P HB3 1.750 -74 P HG2 1.990 -74 P HG3 1.900 -74 P HD2 3.830 -74 P HD3 3.490 -74 P C 176.830 -74 P CA 63.160 -74 P CB 31.910 -74 P CG 27.540 -74 P CD 50.660 -75 C H 8.560 -75 C HA 3.770 -75 C HB2 4.130 -75 C HB3 2.600 -75 C C 172.180 -75 C CA 59.730 -75 C CB 46.600 -75 C N 119.500 -76 K H 6.990 -76 K HA 4.670 -76 K HB2 1.560 -76 K HB3 1.470 -76 K HG2 1.110 -76 K HD2 1.620 -76 K HD3 1.480 -76 K HE2 2.880 -76 K HE3 2.780 -76 K C 176.860 -76 K CA 53.480 -76 K CB 32.850 -76 K CG 23.480 -76 K CD 28.160 -76 K CE 42.540 -76 K N 116.490 -77 Y H 9.610 -77 Y HA 4.880 -77 Y HB2 2.610 -77 Y HD2 7.280 -77 Y HE2 6.720 -77 Y HD1 6.980 -77 Y HE1 6.550 -77 Y C 176.340 -77 Y CA 59.410 -77 Y CB 42.850 -77 Y CD1 132.720 -77 Y CD2 132.770 -77 Y CE1 119.510 -77 Y CE2 119.680 -77 Y N 123.330 -78 K H 8.840 -78 K HA 4.610 -78 K HB2 1.800 -78 K HB3 1.660 -78 K HG2 1.380 -78 K HD2 1.680 -78 K HE2 2.960 -78 K C 174.750 -78 K CA 54.730 -78 K CB 35.350 -78 K CG 24.730 -78 K CD 29.100 -78 K CE 41.910 -78 K N 120.600 -79 L H 8.430 -79 L HA 5.290 -79 L HB2 1.780 -79 L HB3 1.570 -79 L HG 1.350 -79 L HD1 1.020 -79 L HD2 0.930 -79 L C 176.570 -79 L CA 54.100 -79 L CB 44.100 -79 L CG 28.040 -79 L CD1 26.600 -79 L CD2 24.410 -79 L N 127.160 -80 K H 9.350 -80 K HA 4.760 -80 K HB2 1.840 -80 K HB3 1.750 -80 K HG2 1.420 -80 K HG3 1.300 -80 K HD2 1.690 -80 K HE2 2.950 -80 K C 175.870 -80 K CA 55.350 -80 K CB 35.660 -80 K CG 25.080 -80 K CD 29.260 -80 K CE 42.230 -80 K N 128.800 -81 K H 9.130 -81 K HA 5.210 -81 K HB2 1.770 -81 K HG2 1.520 -81 K HG3 1.280 -81 K HD2 1.530 -81 K HD3 1.400 -81 K HE2 2.790 -81 K HE3 2.580 -81 K C 175.660 -81 K CA 56.090 -81 K CB 34.410 -81 K CG 25.350 -81 K CD 29.730 -81 K CE 42.230 -81 K N 129.890 -82 S H 8.780 -82 S HA 4.790 -82 S HB2 3.880 -82 S C 172.410 -82 S CA 58.480 -82 S CB 66.290 -82 S N 117.040 -83 T H 8.360 -83 T HA 5.430 -83 T HB 3.940 -83 T HG2 0.930 -83 T C 174.140 -83 T CA 60.350 -83 T CB 70.350 -83 T CG2 22.230 -83 T N 115.670 -84 N H 9.090 -84 N HA 4.930 -84 N HB2 3.040 -84 N HB3 2.630 -84 N HD21 7.770 -84 N HD22 7.210 -84 N C 175.900 -84 N CA 52.230 -84 N CB 43.160 -84 N ND2 111.550 -84 N N 121.690 -85 K H 9.140 -85 K HA 4.500 -85 K HB2 1.870 -85 K HB3 1.390 -85 K HG2 1.370 -85 K HG3 0.990 -85 K HD2 1.720 -85 K HD3 1.550 -85 K HE2 2.820 -85 K HE3 2.750 -85 K C 176.630 -85 K CA 56.290 -85 K CB 35.660 -85 K CG 26.290 -85 K CD 29.730 -85 K CE 42.230 -85 K N 120.600 -86 F H 7.950 -86 F HA 4.890 -86 F HB2 3.100 -86 F HB3 2.930 -86 F HD1 6.770 -86 F HE1 6.540 -86 F HZ 6.390 -86 F C 170.530 -86 F CA 56.600 -86 F CB 41.290 -86 F CD1 132.070 -86 F CE1 130.720 -86 F CZ 129.860 -86 F N 114.030 -87 C H 8.920 -87 C HA 5.690 -87 C HB2 3.140 -87 C HB3 2.130 -87 C C 173.850 -87 C CA 54.100 -87 C CB 49.100 -87 C N 120.600 -88 V H 8.770 -88 V HA 4.970 -88 V HB 2.020 -88 V HG1 1.010 -88 V HG2 0.690 -88 V C 173.610 -88 V CA 58.160 -88 V CB 35.980 -88 V CG1 23.480 -88 V CG2 18.790 -88 V N 121.420 -89 T H 8.590 -89 T HA 4.910 -89 T HB 3.780 -89 T HG2 1.050 -89 T C 174.720 -89 T CA 62.540 -89 T CB 69.730 -89 T CG2 23.160 -89 T N 118.140 -90 C H 9.190 -90 C HA 5.100 -90 C HB2 2.730 -90 C HB3 2.530 -90 C C 173.380 -90 C CA 52.540 -90 C CB 38.790 -90 C N 127.430 -91 E H 8.730 -91 E HA 4.130 -91 E HB2 1.920 -91 E HB3 1.890 -91 E HG2 2.290 -91 E HG3 2.210 -91 E C 175.840 -91 E CA 56.600 -91 E CB 32.850 -91 E CG 35.350 -91 E N 118.680 -92 N H 10.270 -92 N HA 4.300 -92 N HB2 3.050 -92 N HB3 2.690 -92 N HD21 7.590 -92 N HD22 6.840 -92 N C 174.290 -92 N CA 55.040 -92 N CB 37.230 -92 N ND2 112.640 -92 N N 126.890 -93 Q H 8.810 -93 Q HA 3.990 -93 Q HB2 2.180 -93 Q HB3 1.990 -93 Q HG2 1.990 -93 Q HG3 1.610 -93 Q HE21 7.660 -93 Q HE22 6.930 -93 Q C 174.020 -93 Q CA 57.230 -93 Q CB 27.540 -93 Q CG 35.980 -93 Q NE2 113.470 -93 Q N 105.560 -94 A H 7.560 -94 A HA 4.370 -94 A HB 0.860 -94 A C 173.020 -94 A CA 49.730 -94 A CB 20.970 -94 A N 119.230 -95 P HA 4.550 -95 P HB2 1.180 -95 P HB3 0.590 -95 P HG2 1.630 -95 P HG3 1.600 -95 P HD2 3.150 -95 P HD3 2.920 -95 P C 176.100 -95 P CA 62.540 -95 P CB 30.350 -95 P CG 27.850 -95 P CD 50.660 -96 V H 8.470 -96 V HA 4.610 -96 V HB 2.140 -96 V HG1 0.980 -96 V HG2 0.670 -96 V C 176.450 -96 V CA 60.350 -96 V CB 33.480 -96 V CG1 22.230 -96 V CG2 18.160 -96 V N 109.110 -97 H H 7.310 -97 H HA 5.590 -97 H HB2 3.350 -97 H HB3 2.880 -97 H HD2 7.110 -97 H HE1 8.620 -97 H C 172.880 -97 H CA 54.410 -97 H CB 31.910 -97 H CD2 121.840 -97 H CE1 136.830 -97 H N 118.140 -98 F H 9.880 -98 F HA 4.270 -98 F HB2 2.790 -98 F HB3 1.560 -98 F HD1 6.540 -98 F HE1 6.630 -98 F HZ 6.760 -98 F C 173.260 -98 F CA 58.790 -98 F CB 39.410 -98 F CD1 130.490 -98 F CE1 129.840 -98 F CZ 129.820 -98 F N 132.360 -99 V H 8.030 -99 V HA 3.580 -99 V HB 1.120 -99 V HG1 0.840 -99 V HG2 0.660 -99 V C 176.070 -99 V CA 64.730 -99 V CB 32.850 -99 V CG1 20.660 -99 V CG2 22.540 -99 V N 129.350 -100 G H 6.600 -100 G HA2 4.320 -100 G HA3 4.050 -100 G C 170.770 -100 G CA 45.660 -100 G N 103.090 -101 V H 8.640 -101 V HA 4.190 -101 V HB 2.060 -101 V HG1 1.190 -101 V HG2 1.040 -101 V C 177.680 -101 V CA 62.850 -101 V CB 33.480 -101 V CG1 22.540 -101 V CG2 22.230 -101 V N 118.960 -102 G H 8.670 -102 G HA2 4.340 -102 G HA3 3.290 -102 G C 172.610 -102 G CA 46.600 -102 G N 115.670 -103 S H 7.240 -103 S HA 4.300 -103 S HB2 3.810 -103 S HB3 3.580 -103 S C 173.140 -103 S CA 57.850 -103 S CB 65.350 -103 S N 112.120 -104 C H 8.350 -104 C HA 4.440 -104 C HB2 3.200 -104 C HB3 2.660 -104 C C 179.140 -104 C CA 55.660 -104 C CB 41.910 -104 C N 124.150 - -S2 -9 0.750840284254 K -52 0.832057789139 I -60 0.596520733496 T -81 0.89185740808 K - -pH -4.10 diff --git a/train_model/shifts/R017_bpti.tab b/train_model/shifts/R017_bpti.tab deleted file mode 100644 index 1beae8c..0000000 --- a/train_model/shifts/R017_bpti.tab +++ /dev/null @@ -1,326 +0,0 @@ -DATA SEQUENCE RPDFCLEPPYTGPCKARIIRYFYNAKAGLCQTFVYGGCRAKRNNFKSAEDCMRTCGG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 R HA 4.48 -1 R CA 53.71 -1 R C 170.57 -2 P HA 4.45 -2 P CA 63.21 -2 P CB 32.71 -3 D HA 4.37 -3 D CA 57.31 -3 D CB 40.01 -3 D C 179.57 -3 D N 123.23 -4 F HA 4.71 -4 F CA 59.11 -4 F CB 37.71 -4 F C 177.17 -4 F N 116.39 -5 C HA 4.47 -5 C CA 57.91 -5 C CB 39.71 -5 C C 172.97 -5 C N 120.86 -6 L HA 4.61 -6 L CA 54.71 -6 L CB 41.71 -6 L C 178.17 -6 L N 113.65 -7 E HA 4.7 -7 E CA 54.91 -7 E CB 30.71 -7 E C 175.12 -7 E N 120.12 -8 P HA 4.75 -8 P CA 61.61 -8 P CB 30.71 -9 P HA 3.83 -9 P CA 62.61 -9 P CB 30.41 -9 P C 175.82 -10 Y HA 5.05 -10 Y CA 56.31 -10 Y CB 41.01 -10 Y C 174.97 -10 Y N 122.98 -11 T HA 4.64 -11 T CA 67.11 -11 T CB 70.21 -11 T C 176.67 -11 T N 127.06 -12 G CA 46.21 -12 G C 171.67 -12 G N 106.96 -13 P HA 4.67 -13 P CA 64.21 -13 P CB 26.61 -13 P C 178.67 -14 C HA 4.69 -14 C CB 45.61 -14 C C 174.57 -14 C N 119.67 -15 K HA 4.52 -15 K CA 56.21 -15 K CB 32.61 -15 K C 177.27 -15 K N 115.36 -16 A HA 4.42 -16 A CA 51.91 -16 A CB 19.51 -16 A C 174.97 -16 A N 123.25 -17 R HA 4.43 -17 R CA 54.91 -17 R CB 30.41 -17 R C 174.47 -17 R N 118.23 -18 I HA 4.31 -18 I CA 60.21 -18 I CB 40.21 -18 I C 175.47 -18 I N 125.35 -19 I HA 4.42 -19 I CA 61.01 -19 I CB 35.71 -19 I C 176.27 -19 I N 127.97 -20 R HA 4.84 -20 R CA 51.91 -20 R CB 35.01 -20 R C 173.27 -20 R N 129.62 -21 Y HA 5.8 -21 Y CA 57.71 -21 Y CB 42.71 -21 Y C 175.47 -21 Y N 115.02 -22 F HA 5.38 -22 F CA 55.21 -22 F CB 42.71 -22 F C 172.77 -22 F N 119.58 -23 Y HA 4.41 -23 Y CA 59.61 -23 Y CB 39.21 -23 Y C 173.67 -23 Y N 124.53 -24 N HA 4.72 -24 N CA 50.71 -24 N CB 38.01 -24 N C 175.17 -24 N N 125.0 -25 A HA 3.88 -25 A CA 54.81 -25 A CB 18.91 -25 A C 179.02 -25 A N 125.99 -26 K HA 4.18 -26 K CA 58.51 -26 K CB 32.21 -26 K C 177.37 -26 K N 116.77 -27 A HA 4.41 -27 A CA 51.91 -27 A CB 20.51 -27 A C 177.87 -27 A N 118.24 -28 G CA 46.01 -28 G C 173.47 -28 G N 106.68 -29 L HA 4.86 -29 L CA 51.71 -29 L CB 45.21 -29 L C 175.47 -29 L N 114.35 -30 C HA 5.74 -30 C CA 57.91 -30 C C 173.67 -30 C N 118.1 -31 Q HA 4.95 -31 Q CA 53.91 -31 Q CB 33.41 -31 Q C 173.97 -31 Q N 122.63 -32 T HA 5.4 -32 T CA 60.61 -32 T CB 71.91 -32 T C 175.17 -32 T N 108.21 -33 F HA 4.98 -33 F CA 55.51 -33 F CB 41.31 -33 F C 171.47 -33 F N 118.77 -34 V HA 4.03 -34 V CA 62.21 -34 V CB 31.91 -34 V C 174.17 -34 V N 118.46 -35 Y HA 5.0 -35 Y CA 54.81 -35 Y CB 39.71 -35 Y C 174.37 -35 Y N 129.29 -36 G CA 45.71 -36 G C 174.67 -36 G N 113.92 -37 G CA 45.71 -37 G C 173.47 -38 C HA 5.07 -38 C CA 55.51 -38 C C 173.47 -38 C N 114.62 -39 R HA 4.05 -39 R CA 56.71 -39 R CB 26.91 -39 R N 113.17 -40 A HA 4.2 -40 A CA 53.91 -40 A CB 19.71 -40 A C 180.02 -40 A N 117.73 -41 K HA 4.56 -41 K CA 55.51 -41 K CB 34.41 -41 K C 176.62 -41 K N 120.76 -42 R HA 3.77 -42 R CA 58.81 -42 R CB 29.51 -42 R C 177.67 -42 R N 115.56 -43 N HA 5.16 -43 N CA 51.01 -43 N CB 35.41 -43 N C 174.57 -43 N N 115.81 -44 N HA 5.01 -44 N CA 53.81 -44 N CB 38.81 -44 N C 173.97 -44 N N 120.51 -45 F HA 5.25 -45 F CA 56.21 -45 F CB 44.31 -45 F C 176.37 -45 F N 122.25 -46 K HA 4.5 -46 K CA 58.51 -46 K CB 33.21 -46 K C 175.87 -46 K N 120.13 -47 S HA 4.65 -47 S CA 56.21 -47 S CB 66.91 -47 S C 173.47 -47 S N 108.47 -48 A HA 3.26 -48 A CA 55.21 -48 A CB 17.61 -48 A C 179.42 -48 A N 125.06 -49 E HA 3.98 -49 E CA 60.61 -49 E CB 29.21 -49 E C 178.97 -49 E N 117.33 -50 D HA 4.4 -50 D CA 57.41 -50 D CB 41.51 -50 D C 177.67 -50 D N 120.03 -51 C CA 58.91 -51 C CB 42.21 -51 C C 175.47 -51 C N 119.33 -52 M HA 4.27 -52 M CA 56.71 -52 M CB 31.31 -52 M C 180.02 -52 M N 120.47 -53 R HA 4.09 -53 R CA 59.31 -53 R CB 30.41 -53 R C 178.07 -53 R N 121.03 -54 T HA 4.18 -54 T CA 66.11 -54 T CB 69.21 -54 T C 176.17 -54 T N 112.96 -55 C HA 4.55 -55 C CA 54.31 -55 C CB 42.21 -55 C C 173.77 -55 C N 114.6 -56 G CA 46.51 -56 G C 174.87 -56 G N 107.32 -57 G CA 45.21 -57 G C 172.87 -57 G N 108.87 - -S2 -1 0.755725588268 R -2 0.750281561123 P -3 0.740418450308 D -4 0.762273488641 F -5 0.783085658017 C -6 0.794786663965 L -7 0.776097224195 E -8 0.772886502908 P -9 0.803529045261 P -10 0.851005468515 Y -11 0.881066396945 T -12 0.852253983175 G -13 0.821527415878 P -14 0.796260763086 C -15 0.792186417684 K -16 0.78758171522 A -17 0.775154826394 R -18 0.795853503634 I -19 0.832003274908 I -20 0.891766562073 R -21 0.904085420534 Y -22 0.889824519046 F -23 0.837922656689 Y -24 0.805052208197 N -25 0.782213410561 A -26 0.768039026113 K -27 0.783124311052 A -28 0.813046809833 G -29 0.873612786564 L -30 0.8940047283 C -31 0.902505382871 Q -32 0.890743246895 T -33 0.883124018906 F -34 0.852863901959 V -35 0.842321310313 Y -36 0.829038466524 G -37 0.845266553917 G -38 0.856621969932 C -39 0.850238866562 R -40 0.841428212518 A -41 0.831170011413 K -42 0.843025799926 R -43 0.840889075382 N -44 0.827957134286 N -45 0.826184543351 F -46 0.839289802908 K -47 0.872650981962 S -48 0.89645431971 A -49 0.903714116626 E -50 0.892512022218 D -51 0.868087762482 C -52 0.85739886101 M -53 0.863495217027 R -54 0.876827789858 T -55 0.881125550082 C -56 0.856045715922 G -57 0.84387239831 G - -pH -5.00 diff --git a/train_model/shifts/R019_bmr4299.tab b/train_model/shifts/R019_bmr4299.tab deleted file mode 100644 index aee8320..0000000 --- a/train_model/shifts/R019_bmr4299.tab +++ /dev/null @@ -1,1085 +0,0 @@ -DATA SEQUENCE TVAYIAIGSNLASLEQVNAALKALGDIPESHILTVSSFYRTPLGPQDQPDYLNAAVALETSLAPEELLNHTQRIELGRKERWGPTLDDIMLFGNEVINTERLTVPHYDMKNRGFMLWPLFEIAPELVFPDGEMLRQILHTRAFDKLNKW - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 T HA 3.510 -1 T HB 3.430 -1 T HG2 0.420 -1 T CA 61.970 -1 T CB 69.400 -2 V H 8.600 -2 V HA 4.140 -2 V HB 1.640 -2 V HG1 0.660 -2 V HG2 0.030 -2 V CA 62.600 -2 V N 128.180 -3 A H 9.190 -3 A HA 4.840 -3 A HB 1.120 -3 A CA 48.910 -3 A CB 20.860 -3 A N 132.150 -4 Y H 8.390 -4 Y HA 5.500 -4 Y HB2 2.610 -4 Y HB3 2.610 -4 Y CA 56.700 -4 Y CB 40.100 -4 Y N 119.160 -5 I H 9.370 -5 I HA 4.880 -5 I HB 1.870 -5 I HG12 1.580 -5 I HG13 1.400 -5 I HG2 0.870 -5 I HD1 0.700 -5 I CA 59.500 -5 I CB 41.740 -5 I CG2 16.840 -5 I CD1 14.220 -5 I N 125.970 -6 A H 9.700 -6 A HA 4.990 -6 A HB 1.700 -6 A CA 51.080 -6 A CB 20.770 -6 A N 131.660 -7 I H 8.610 -7 I HA 4.760 -7 I HB 1.340 -7 I HG12 1.440 -7 I HG13 1.440 -7 I HG2 0.570 -7 I HD1 0.690 -7 I CA 59.700 -7 I CB 40.600 -7 I N 121.800 -8 G H 8.750 -8 G HA2 5.540 -8 G HA3 3.770 -8 G CA 44.700 -8 G N 114.790 -9 S H 8.460 -9 S N 115.130 -10 N H 8.050 -10 N N 124.310 -11 L H 7.370 -11 L N 119.870 -12 A H 7.620 -12 A N 123.730 -13 S H 7.620 -13 S N 110.270 -15 L H 8.050 -15 L HA 3.390 -15 L HB2 1.550 -15 L HB3 1.350 -15 L HG 0.840 -15 L HD1 0.520 -15 L HD2 0.520 -15 L CA 59.250 -15 L N 121.070 -16 E H 8.160 -16 E N 117.990 -17 Q H 8.070 -17 Q N 121.480 -18 V H 8.320 -18 V HA 3.240 -18 V HB 1.540 -18 V HG1 0.540 -18 V HG2 0.250 -18 V CA 67.090 -18 V CG2 20.450 -18 V CG1 23.510 -18 V N 120.270 -19 N H 8.420 -19 N N 118.510 -20 A H 8.020 -20 A N 123.960 -21 A H 8.380 -21 A N 123.440 -22 L H 8.420 -22 L HA 3.850 -22 L HB2 1.990 -22 L HB3 1.340 -22 L HG 1.750 -22 L HD1 0.970 -22 L HD2 0.750 -22 L CA 58.160 -22 L CB 41.500 -22 L N 118.510 -23 K H 7.750 -23 K HA 3.880 -23 K HB2 1.850 -23 K HB3 1.850 -23 K HG2 1.420 -23 K HG3 1.330 -23 K HD2 1.580 -23 K HD3 1.580 -23 K HE2 2.890 -23 K HE3 2.890 -23 K CA 59.130 -23 K CG 24.700 -23 K N 120.820 -24 A H 7.760 -24 A HA 4.090 -24 A HB 1.430 -24 A CA 54.890 -24 A N 121.160 -25 L H 8.710 -25 L HA 3.780 -25 L HB2 1.990 -25 L HB3 1.150 -25 L HG 1.820 -25 L HD1 0.710 -25 L HD2 0.710 -25 L CA 57.260 -25 L CB 42.100 -25 L CD1 23.500 -25 L CD2 23.500 -25 L N 121.350 -26 G H 7.520 -26 G HA2 3.780 -26 G HA3 3.780 -26 G CA 45.780 -26 G N 102.600 -27 D H 7.230 -27 D HA 4.790 -27 D HB2 2.800 -27 D HB3 2.480 -27 D CA 53.340 -27 D CB 41.600 -27 D N 118.740 -28 I H 7.050 -28 I HA 3.690 -28 I HB 1.440 -28 I HG12 0.680 -28 I HG13 0.680 -28 I HG2 0.900 -28 I HD1 0.510 -28 I CA 61.000 -28 I CB 37.740 -28 I N 124.730 -29 P HA 4.220 -29 P HB2 2.300 -29 P HB3 1.800 -29 P HG2 1.930 -29 P HG3 1.930 -29 P HD2 3.540 -29 P HD3 2.660 -29 P CA 63.080 -29 P CB 32.450 -29 P CD 50.540 -30 E H 8.780 -30 E HA 3.820 -30 E HB2 2.310 -30 E HB3 1.830 -30 E HG2 2.080 -30 E HG3 2.000 -30 E CA 56.740 -30 E N 114.840 -31 S H 7.180 -31 S HA 5.820 -31 S HB2 3.490 -31 S CA 57.200 -31 S CB 67.520 -31 S N 110.940 -32 H H 8.870 -32 H HA 4.780 -32 H HB2 3.180 -32 H HB3 2.950 -32 H CA 55.170 -32 H CB 30.800 -32 H N 116.870 -33 I H 8.980 -33 I HA 3.770 -33 I HB 1.650 -33 I HG12 1.470 -33 I HG13 0.660 -33 I HG2 0.760 -33 I CA 62.880 -33 I CB 38.990 -33 I CG1 28.900 -33 I CG2 12.890 -33 I N 123.670 -34 L H 9.070 -34 L HA 4.390 -34 L HB2 1.440 -34 L HB3 1.610 -34 L HG 1.530 -34 L HD1 0.730 -34 L HD2 0.710 -34 L CA 55.840 -34 L N 128.840 -35 T H 7.300 -35 T HA 4.460 -35 T HB 3.980 -35 T HG2 1.130 -35 T CA 61.080 -35 T N 111.330 -36 V H 8.410 -36 V HA 4.700 -36 V HB 1.830 -36 V HG1 1.210 -36 V HG2 0.980 -36 V CA 60.870 -36 V CB 34.930 -36 V N 125.050 -37 S H 9.150 -37 S HA 4.150 -37 S HB2 3.990 -37 S HB3 4.930 -37 S CA 59.220 -37 S CB 65.680 -37 S N 122.970 -38 S H 9.370 -38 S HA 4.200 -38 S HB2 3.650 -38 S HB3 3.770 -38 S CA 59.790 -38 S N 112.930 -39 F H 8.610 -39 F HA 5.300 -39 F HB2 3.180 -39 F HB3 2.710 -39 F CA 53.600 -39 F CB 37.430 -39 F N 121.800 -40 Y H 9.430 -40 Y HA 4.980 -40 Y HB2 2.820 -40 Y HB3 2.950 -40 Y CA 58.400 -40 Y CB 40.990 -40 Y N 123.420 -41 R H 8.310 -41 R HA 5.600 -41 R HB2 1.560 -41 R HB3 1.610 -41 R HG2 1.410 -41 R HG3 1.410 -41 R HD2 2.660 -41 R HD3 3.140 -41 R CA 54.430 -41 R CB 34.310 -41 R CG 24.670 -41 R CD 42.640 -41 R N 122.730 -42 T H 8.310 -42 T HA 4.400 -42 T HB 4.350 -42 T HG2 1.050 -42 T CA 59.910 -42 T CB 70.030 -42 T N 126.590 -44 P HA 4.340 -44 P HB2 2.050 -44 P HB3 1.810 -44 P HG2 1.930 -44 P HG3 1.780 -44 P HD2 3.850 -44 P HD3 3.650 -44 P CA 62.270 -44 P CB 32.150 -45 L H 8.220 -45 L HA 4.290 -45 L HB2 1.490 -45 L HB3 1.570 -45 L HG 1.360 -45 L HD1 0.830 -45 L HD2 0.830 -45 L CA 54.800 -45 L N 121.840 -46 G H 8.160 -46 G HA2 4.120 -46 G HA3 3.830 -46 G CA 44.000 -46 G N 110.800 -47 P HA 4.320 -47 P HB2 1.930 -47 P HB3 2.220 -47 P HG2 1.760 -47 P HG3 1.850 -47 P HD2 3.600 -47 P HD3 3.540 -47 P CA 63.260 -48 Q HA 4.350 -48 Q HB2 1.930 -48 Q HB3 1.930 -48 Q HG2 2.320 -48 Q HG3 2.320 -48 Q CA 55.930 -48 Q CB 27.040 -48 Q CG 33.690 -49 D H 7.490 -49 D HA 4.490 -49 D HB2 2.550 -49 D HB3 2.660 -49 D CA 54.040 -49 D CB 39.560 -49 D N 120.330 -50 Q H 8.360 -50 Q HA 4.430 -50 Q HB2 1.670 -50 Q HB3 2.190 -50 Q HG2 2.210 -50 Q HG3 2.020 -50 Q CA 53.600 -50 Q CB 27.860 -50 Q CG 35.460 -50 Q N 119.590 -51 P HA 4.350 -51 P HB2 1.800 -51 P HB3 2.230 -51 P HG2 1.770 -51 P HG3 1.940 -51 P HD2 3.620 -51 P HD3 3.430 -51 P CA 62.370 -51 P CB 32.200 -51 P CD 50.500 -52 D H 7.910 -52 D HA 4.460 -52 D HB2 2.350 -52 D HB3 2.350 -52 D CA 54.770 -52 D N 119.290 -53 Y H 8.490 -53 Y HA 4.760 -53 Y HB2 3.070 -53 Y HB3 3.210 -53 Y CA 56.400 -53 Y N 119.420 -54 L H 8.550 -54 L HA 5.290 -54 L HB2 0.830 -54 L HB3 0.830 -54 L HG 1.050 -54 L HD1 0.050 -54 L HD2 -0.600 -54 L CA 54.350 -54 L CB 43.720 -54 L CG 28.070 -54 L N 125.740 -55 N H 9.020 -55 N HA 5.940 -55 N HB2 3.090 -55 N HB3 2.320 -55 N CA 52.880 -55 N CB 44.810 -55 N N 122.350 -56 A H 9.110 -56 A HA 4.800 -56 A HB 1.360 -56 A CA 51.370 -56 A CB 23.140 -56 A N 121.840 -57 A H 9.300 -57 A HA 5.530 -57 A HB 1.230 -57 A CA 50.860 -57 A N 122.480 -58 V H 9.150 -58 V HA 4.770 -58 V HB 1.860 -58 V HG1 0.850 -58 V HG2 0.850 -58 V CA 59.650 -58 V N 117.990 -59 A H 8.490 -59 A HA 4.720 -59 A HB 1.140 -59 A CA 49.880 -59 A N 128.250 -60 L H 9.210 -60 L HA 4.640 -60 L HB2 1.710 -60 L HB3 1.710 -60 L HG 1.170 -60 L HD1 0.620 -60 L HD2 0.540 -60 L CA 52.990 -60 L CB 47.090 -60 L CG 26.520 -60 L N 128.110 -61 E H 8.730 -61 E HA 4.600 -61 E HB2 1.600 -61 E HB3 1.210 -61 E HG2 1.830 -61 E HG3 2.100 -61 E CA 54.730 -61 E CB 29.580 -61 E CG 35.840 -61 E N 128.660 -62 T H 9.080 -62 T HA 5.410 -62 T HB 3.710 -62 T HG2 1.010 -62 T CA 60.430 -62 T CB 70.680 -62 T CG2 18.040 -62 T N 121.050 -63 S H 8.170 -63 S HA 4.880 -63 S HB2 3.970 -63 S HB3 3.940 -63 S CA 57.570 -63 S CB 63.700 -63 S N 122.420 -64 L H 8.480 -64 L HA 4.140 -64 L HB2 1.650 -64 L HB3 1.300 -64 L HG 1.410 -64 L HD1 0.630 -64 L HD2 0.660 -64 L CA 54.570 -64 L CB 42.600 -64 L N 123.680 -65 A H 8.310 -65 A HA 4.520 -65 A HB 1.360 -65 A CA 50.200 -65 A N 122.490 -66 P HA 4.330 -66 P HB2 2.520 -66 P HB3 1.780 -66 P HG2 1.310 -66 P HG3 1.930 -66 P HD2 3.110 -66 P HD3 3.230 -66 P CA 65.900 -66 P CB 30.400 -67 E H 8.750 -67 E HA 3.670 -67 E HB2 1.810 -67 E HB3 1.810 -67 E HG2 2.120 -67 E HG3 1.980 -67 E CA 59.520 -67 E N 113.880 -68 E H 6.870 -68 E HA 4.250 -68 E HB2 2.100 -68 E HB3 2.200 -68 E HG2 2.310 -68 E HG3 2.310 -68 E CA 57.690 -68 E N 118.720 -69 L H 8.070 -69 L N 121.140 -70 L H 7.940 -70 L N 119.970 -71 N H 7.580 -71 N HA 4.250 -71 N HB2 2.950 -71 N HB3 2.480 -71 N CA 55.740 -71 N CB 36.730 -71 N N 117.100 -72 H H 7.620 -72 H HA 4.320 -72 H HB2 3.300 -72 H HB3 2.860 -72 H CA 61.040 -72 H N 118.370 -73 T H 9.080 -73 T HA 3.830 -73 T HB 4.150 -73 T HG2 0.980 -73 T CA 66.880 -73 T N 114.030 -74 Q H 8.790 -74 Q HA 4.140 -74 Q HB2 2.120 -74 Q HB3 2.160 -74 Q HG2 2.360 -74 Q HG3 2.320 -74 Q CG 33.600 -74 Q N 121.460 -75 R H 7.550 -75 R HA 4.080 -75 R HB2 2.320 -75 R HB3 1.780 -75 R HG2 1.460 -75 R HG3 1.570 -75 R HD2 3.080 -75 R HD3 3.220 -75 R CA 59.230 -75 R N 121.230 -76 I H 8.100 -76 I HA 3.660 -76 I HB 1.780 -76 I HG12 0.760 -76 I HG13 0.760 -76 I HG2 0.650 -76 I HD1 0.870 -76 I CA 65.520 -76 I N 121.360 -77 E HA 3.610 -77 E HB2 1.790 -77 E HB3 1.790 -77 E HG2 2.570 -77 E HG3 1.970 -77 E CA 60.400 -77 E CG 37.000 -78 L HA 3.990 -78 L HB2 1.740 -78 L HB3 1.520 -78 L HG 1.630 -78 L HD1 0.720 -78 L HD2 0.660 -78 L CB 41.770 -78 L CG 26.600 -78 L CD1 22.680 -78 L CD2 24.480 -81 G H 7.900 -81 G HA2 4.090 -81 G HA3 4.090 -81 G CA 46.980 -81 G N 107.300 -84 R H 8.330 -84 R N 119.600 -85 K H 8.170 -85 K N 119.900 -87 E HA 3.810 -87 E HB2 1.900 -87 E HB3 1.980 -87 E HG2 2.080 -87 E HG3 2.000 -87 E CA 56.620 -88 R H 7.470 -88 R N 119.900 -89 W HA 4.760 -89 W HB2 3.070 -89 W HB3 3.200 -89 W CA 57.010 -89 W CB 29.580 -90 G HA2 4.050 -90 G HA3 3.680 -90 G CA 44.360 -91 P HA 4.290 -91 P HB2 2.170 -91 P HB3 1.760 -91 P HG2 1.850 -91 P HG3 1.860 -91 P HD2 3.530 -91 P HD3 3.530 -91 P CA 62.280 -91 P CB 32.450 -91 P CD 49.230 -93 T HA 4.790 -93 T HB 4.510 -93 T HG2 1.050 -93 T CA 61.400 -94 L H 7.070 -94 L HA 4.680 -94 L HB2 1.470 -94 L HB3 1.470 -94 L HG 0.990 -94 L HD1 0.560 -94 L HD2 0.560 -94 L CA 53.600 -94 L N 122.270 -95 D HA 4.940 -95 D HB2 2.480 -95 D HB3 2.480 -95 D CA 52.470 -97 D H 8.560 -97 D CA 52.250 -97 D N 120.470 -98 I H 9.610 -98 I HA 4.070 -98 I HB 2.000 -98 I HG12 1.760 -98 I HG2 0.830 -98 I HD1 0.710 -98 I CA 63.000 -98 I N 125.520 -99 M H 9.250 -99 M HA 4.440 -99 M HB2 2.560 -99 M HB3 2.590 -99 M HG2 2.150 -99 M HG3 2.210 -99 M CA 60.000 -99 M N 127.460 -100 L H 7.420 -100 L HA 4.680 -100 L HB2 1.900 -100 L HB3 1.700 -100 L HG 1.460 -100 L HD1 0.990 -100 L HD2 0.560 -100 L CA 53.910 -100 L N 113.500 -101 F H 9.610 -101 F HA 4.440 -101 F HB2 3.220 -101 F HB3 2.210 -101 F CA 57.480 -101 F CB 41.170 -101 F N 126.400 -102 G H 8.290 -102 G HA2 3.760 -102 G HA3 3.760 -102 G CA 47.310 -102 G N 114.720 -103 N H 9.130 -103 N HA 5.060 -103 N HB2 2.890 -103 N HB3 2.560 -103 N CA 51.650 -103 N CB 38.960 -103 N N 127.570 -104 E H 8.200 -104 E HA 4.160 -104 E HB2 2.050 -104 E HG2 2.480 -104 E HG3 2.410 -104 E CA 57.400 -104 E CB 30.480 -104 E N 118.040 -105 V H 8.070 -105 V HA 4.540 -105 V HB 1.900 -105 V HG1 0.920 -105 V HG2 0.920 -105 V CA 61.620 -105 V CB 32.790 -105 V N 120.220 -106 I H 9.200 -106 I HA 4.220 -106 I HB 1.290 -106 I HG12 0.970 -106 I HG13 0.970 -106 I HG2 0.840 -106 I HD1 0.570 -106 I CA 60.470 -106 I CG1 17.510 -106 I CG2 13.720 -106 I N 128.920 -107 N H 9.090 -107 N HA 5.330 -107 N HB2 2.620 -107 N HB3 2.560 -107 N CA 52.930 -107 N CB 41.790 -107 N N 127.200 -108 T H 8.570 -108 T HA 4.810 -108 T HB 4.550 -108 T HG2 1.120 -108 T CA 59.230 -108 T CB 72.490 -108 T N 114.960 -109 E HA 3.910 -109 E HB2 1.910 -109 E HG2 2.180 -109 E HG3 1.850 -109 E CA 59.000 -109 E CB 29.000 -109 E CG 36.810 -110 R H 7.850 -110 R HA 4.130 -110 R HB2 1.290 -110 R HB3 1.500 -110 R HG2 1.650 -110 R HD2 3.130 -110 R CA 56.660 -110 R N 114.190 -111 L H 7.360 -111 L HA 3.970 -111 L HB2 1.320 -111 L HB3 0.700 -111 L HG 0.870 -111 L HD1 0.300 -111 L HD2 0.260 -111 L CA 53.270 -111 L N 120.330 -112 T H 8.380 -112 T HA 5.050 -112 T HB 3.950 -112 T HG2 1.240 -112 T CA 62.810 -112 T CB 71.190 -112 T N 123.480 -113 V H 9.220 -113 V HA 4.160 -113 V HB 1.790 -113 V HG1 1.000 -113 V HG2 0.740 -113 V CA 59.150 -113 V CB 37.160 -113 V N 126.650 -114 P HA 5.180 -114 P HB2 2.680 -114 P HB3 1.960 -114 P HG2 2.370 -114 P HG3 1.910 -114 P HD2 3.560 -114 P HD3 4.060 -114 P CA 62.280 -114 P CB 34.300 -114 P CG 26.010 -115 H H 8.700 -115 H HA 4.490 -115 H HB2 2.550 -115 H HB3 2.060 -115 H CA 59.000 -115 H CB 31.130 -115 H N 125.190 -116 Y HA 4.340 -116 Y HB2 3.190 -116 Y HB3 3.080 -116 Y CA 60.000 -117 D H 8.660 -117 D N 123.660 -118 M H 7.490 -118 M HA 3.800 -118 M HB2 2.790 -118 M HB3 1.870 -118 M HG2 3.050 -118 M HG3 2.040 -118 M CA 59.740 -118 M N 120.330 -119 K H 7.990 -119 K HA 3.670 -119 K HB2 1.460 -119 K HB3 1.550 -119 K HG2 1.180 -119 K HG3 1.140 -119 K HD2 1.390 -119 K HD3 1.580 -119 K HE2 3.150 -119 K CA 58.860 -119 K CB 31.510 -119 K N 115.250 -120 N H 7.470 -120 N HA 4.930 -120 N HB2 2.490 -120 N HB3 2.890 -120 N CA 52.110 -120 N N 110.810 -121 R H 6.960 -121 R HA 4.210 -121 R HB2 1.300 -121 R HB3 1.290 -121 R HG2 0.960 -121 R HD2 2.730 -121 R CA 53.300 -121 R N 119.060 -122 G HA2 3.930 -122 G HA3 2.700 -122 G CA 47.420 -123 F H 7.020 -123 F HA 4.230 -123 F HB2 3.030 -123 F HB3 2.880 -123 F CA 57.500 -123 F CB 37.130 -123 F N 112.720 -124 M H 6.420 -124 M HA 4.260 -124 M HB2 1.460 -124 M HB3 1.460 -124 M N 117.490 -125 L H 7.250 -125 L HA 3.630 -125 L HB2 0.820 -125 L HB3 0.980 -125 L HG 1.700 -125 L HD1 0.360 -125 L HD2 0.230 -125 L CA 57.270 -125 L CB 42.790 -125 L CG 21.580 -125 L CD1 26.330 -125 L N 115.620 -126 W H 8.530 -126 W HA 4.640 -126 W HB2 2.860 -126 W HB3 2.860 -126 W CA 61.900 -126 W N 117.170 -127 P HA 4.310 -127 P HB2 2.510 -127 P HB3 1.810 -127 P HG2 1.910 -127 P HG3 1.310 -127 P HD2 3.140 -127 P HD3 3.080 -127 P CA 65.770 -127 P CB 30.480 -128 L H 6.440 -128 L HA 3.690 -128 L HB2 1.110 -128 L HB3 1.110 -128 L HG 1.110 -128 L HD1 0.450 -128 L HD2 0.230 -128 L CA 56.890 -128 L N 115.260 -129 F H 8.470 -129 F HA 3.800 -129 F HB2 3.050 -129 F HB3 2.800 -129 F CA 59.850 -129 F N 119.310 -130 E H 7.450 -130 E HA 3.750 -130 E HB2 2.180 -130 E HB3 2.400 -130 E HG2 2.180 -130 E HG3 2.430 -130 E CA 58.730 -130 E N 116.660 -131 I H 6.820 -131 I HA 4.410 -131 I HB 1.830 -131 I HG12 1.750 -131 I HG2 0.750 -131 I HD1 0.920 -131 I CA 61.150 -131 I CB 38.740 -131 I N 106.600 -132 A H 8.260 -132 A HA 4.660 -132 A HB 0.900 -132 A CA 50.500 -132 A CB 18.690 -132 A N 128.760 -133 P HA 4.020 -133 P HB2 1.510 -133 P HB3 1.420 -133 P HG2 1.640 -133 P HD2 3.300 -133 P HD3 3.000 -133 P CA 64.450 -133 P CB 31.190 -133 P CG 27.000 -134 E H 8.170 -134 E HA 4.430 -134 E HB2 2.200 -134 E HB3 1.660 -134 E HG2 2.200 -134 E HG3 2.020 -134 E CA 53.890 -134 E CB 35.550 -134 E CG 27.500 -134 E N 115.170 -135 L H 7.180 -135 L HA 3.720 -135 L HB2 1.630 -135 L HB3 1.210 -135 L HG 1.110 -135 L HD1 -0.030 -135 L HD2 0.290 -135 L CA 57.690 -135 L CB 42.100 -135 L CG 26.440 -135 L N 122.550 -136 V H 8.310 -136 V HA 4.410 -136 V HB 1.840 -136 V HG1 0.910 -136 V HG2 0.910 -136 V CA 60.880 -136 V CB 33.940 -136 V N 128.160 -137 F H 9.100 -137 F HA 4.110 -137 F HB2 3.250 -137 F HB3 3.080 -137 F CA 58.510 -137 F CB 38.080 -137 F N 125.800 -138 P HA 4.340 -138 P HB2 1.900 -138 P HB3 1.770 -138 P HG2 1.860 -138 P HG3 1.900 -138 P HD2 3.560 -138 P HD3 2.290 -138 P CA 65.520 -139 D H 7.400 -139 D HA 4.400 -139 D HB2 2.470 -139 D HB3 2.920 -139 D CA 53.310 -139 D CB 40.090 -139 D N 111.640 -140 G H 8.280 -140 G HA2 4.300 -140 G HA3 3.420 -140 G CA 44.590 -140 G N 108.780 -141 E H 7.880 -141 E HA 4.190 -141 E HB2 1.630 -141 E HB3 1.780 -141 E HG2 2.190 -141 E HG3 1.960 -141 E CA 57.020 -141 E CB 30.260 -141 E N 121.390 -142 M H 9.150 -142 M HA 4.700 -142 M HB2 2.160 -142 M HB3 1.970 -142 M HG2 2.700 -142 M HG3 2.550 -142 M CA 55.660 -142 M N 123.340 -143 L H 8.310 -143 L HA 4.000 -143 L HB2 1.240 -143 L HG 0.900 -143 L HD1 0.840 -143 L CA 58.530 -143 L CB 40.270 -143 L N 127.480 -144 R H 9.490 -144 R HA 3.410 -144 R HB2 2.010 -144 R HB3 1.700 -144 R HG2 1.520 -144 R HD2 3.290 -144 R HD3 3.170 -144 R CA 59.580 -144 R N 116.250 -145 Q H 6.640 -145 Q HA 4.130 -145 Q HB2 1.920 -145 Q HB3 2.150 -145 Q HG2 2.380 -145 Q CA 57.890 -145 Q N 116.030 -146 I H 7.770 -146 I HA 3.550 -146 I HB 1.710 -146 I HG12 0.870 -146 I HG13 0.650 -146 I HD1 0.390 -146 I CA 64.900 -146 I N 122.480 -147 L H 7.320 -147 L HA 3.590 -147 L HB2 0.600 -147 L HB3 0.990 -147 L HG 0.760 -147 L HD1 -0.570 -147 L HD2 -0.640 -147 L CA 57.390 -147 L CB 41.530 -147 L N 116.720 -148 H H 7.460 -148 H HA 4.380 -148 H HB2 3.780 -148 H HB3 2.950 -148 H CA 58.100 -148 H N 116.320 -149 T H 8.130 -149 T HA 4.010 -149 T HB 4.120 -149 T HG2 1.190 -149 T CA 64.600 -149 T N 111.990 -150 R H 7.720 -150 R HA 3.980 -150 R HB2 2.880 -150 R HB3 3.020 -150 R HG2 1.130 -150 R HG3 0.910 -150 R CA 55.480 -150 R N 119.730 -151 A H 7.490 -151 A HA 4.030 -151 A HB 1.120 -151 A CA 53.100 -151 A N 120.330 -152 F H 7.220 -152 F HA 4.530 -152 F HB2 3.290 -152 F HB3 2.640 -152 F CA 57.160 -152 F N 117.490 -153 D H 8.720 -153 D HA 4.480 -153 D HB2 2.510 -153 D HB3 2.630 -153 D CA 54.520 -153 D CB 42.620 -153 D N 124.440 -154 K H 8.310 -154 K HA 2.870 -154 K HB2 1.280 -154 K HG2 0.850 -154 K HG3 0.680 -154 K HD2 1.270 -154 K HE2 2.740 -154 K CA 56.500 -154 K CB 32.060 -154 K CG 24.600 -154 K CD 28.720 -154 K CE 41.800 -154 K N 122.490 -155 L H 7.030 -155 L HA 4.420 -155 L HB2 1.340 -155 L HB3 1.520 -155 L HG 0.870 -155 L HD1 0.820 -155 L HD2 0.820 -155 L CA 53.260 -155 L CG 22.800 -155 L CD1 25.400 -155 L CD2 25.400 -155 L N 123.300 -156 N H 8.940 -156 N HA 4.730 -156 N HB2 2.780 -156 N HB3 2.630 -156 N CA 52.480 -156 N CB 39.760 -156 N N 121.130 -157 K H 8.390 -157 K HA 4.330 -157 K HB2 1.440 -157 K HB3 1.040 -157 K HG2 1.860 -157 K HG3 2.310 -157 K CA 56.350 -157 K CB 28.640 -157 K CG 25.600 -157 K N 120.420 -158 W H 8.600 -158 W HA 3.780 -158 W HB2 3.030 -158 W HB3 2.710 -158 W CA 61.740 -158 W N 128.180 - -S2 -1 0.84171409825 T -2 0.854958975867 V -3 0.89049328297 A -4 0.904140030905 Y -5 0.911860975527 I -6 0.903902538132 A -7 0.892316096156 I -8 0.882037241492 G -9 0.87629151312 S -10 0.880166403327 N -11 0.887375184209 NONE -12 0.894423920228 A -13 0.900874129776 S -20 0.582763283012 A -37 0.78616849923 S -48 0.769685412658 Q -57 0.945471687907 A - -pH -7.40 diff --git a/train_model/shifts/R020_bmr4031.tab b/train_model/shifts/R020_bmr4031.tab deleted file mode 100644 index f245b90..0000000 --- a/train_model/shifts/R020_bmr4031.tab +++ /dev/null @@ -1,865 +0,0 @@ -DATA SEQUENCE KETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 K HA 4.040 -1 K C 171.920 -1 K CA 55.810 -1 K CB 33.210 -2 E H 8.780 -2 E HA 4.560 -2 E C 176.520 -2 E CA 55.910 -2 E CB 31.810 -2 E N 125.830 -3 T H 8.530 -3 T HA 4.430 -3 T C 174.520 -3 T CA 61.510 -3 T CB 71.510 -3 T N 118.730 -4 A H 9.020 -4 A HA 4.200 -4 A C 181.320 -4 A CA 55.610 -4 A CB 18.210 -4 A N 124.130 -5 A H 8.850 -5 A HA 4.280 -5 A C 180.120 -5 A CA 55.410 -5 A CB 18.710 -5 A N 121.430 -6 A H 8.020 -6 A HA 4.220 -6 A C 180.820 -6 A CA 55.110 -6 A CB 18.710 -6 A N 122.830 -7 K H 8.760 -7 K HA 4.130 -7 K C 177.920 -7 K CA 60.410 -7 K CB 32.510 -7 K N 122.530 -8 F H 7.960 -8 F HA 4.550 -8 F C 177.420 -8 F CA 62.010 -8 F CB 39.210 -8 F N 119.930 -9 E H 7.900 -9 E HA 3.770 -9 E C 179.020 -9 E CA 60.410 -9 E CB 29.110 -9 E N 119.630 -10 R H 8.320 -10 R HA 4.270 -10 R C 178.120 -10 R CA 59.310 -10 R CB 30.410 -10 R N 120.930 -11 Q H 8.630 -11 Q HA 3.860 -11 Q C 175.520 -11 Q CA 58.910 -11 Q CB 29.510 -11 Q N 111.930 -12 H H 7.940 -12 H HA 5.000 -12 H C 174.520 -12 H CA 55.010 -12 H CB 30.510 -12 H N 105.030 -13 M H 8.100 -13 M HA 5.490 -13 M C 176.620 -13 M CA 53.110 -13 M CB 30.110 -13 M N 117.230 -14 D H 8.850 -14 D HA 5.050 -14 D C 174.820 -14 D CA 53.910 -14 D CB 40.210 -14 D N 121.130 -15 S H 9.010 -15 S HA 4.360 -15 S C 174.420 -15 S CA 60.110 -15 S CB 63.710 -15 S N 119.330 -16 S H 8.060 -16 S HA 4.360 -16 S C 173.620 -16 S CA 59.710 -16 S CB 63.710 -16 S N 115.030 -17 T H 7.500 -17 T HA 4.570 -17 T C 174.420 -17 T CA 60.010 -17 T CB 71.710 -17 T N 112.630 -18 S H 8.640 -18 S HA 4.350 -18 S C 174.020 -18 S CA 59.710 -18 S CB 63.610 -18 S N 118.430 -19 A H 7.550 -19 A HA 3.350 -19 A C 175.520 -19 A CA 51.310 -19 A CB 20.510 -19 A N 122.430 -20 A H 7.680 -20 A HA 3.500 -20 A C 177.520 -20 A CA 52.510 -20 A CB 18.610 -20 A N 121.630 -21 S H 8.020 -21 S HA 4.360 -21 S C 173.620 -21 S CA 58.610 -21 S CB 63.710 -21 S N 115.330 -22 S H 7.700 -22 S HA 4.770 -22 S C 175.420 -22 S CA 57.510 -22 S CB 65.710 -22 S N 114.830 -23 S H 9.130 -23 S HA 4.480 -23 S C 175.620 -23 S CA 60.810 -23 S CB 62.510 -23 S N 118.430 -24 N H 8.440 -24 N HA 5.060 -24 N C 174.320 -24 N CA 53.310 -24 N CB 39.910 -24 N N 120.430 -25 Y H 7.700 -25 Y HA 4.080 -25 Y C 176.520 -25 Y CA 62.110 -25 Y CB 39.810 -25 Y N 120.830 -26 C H 7.920 -26 C HA 3.920 -26 C C 175.420 -26 C CA 61.610 -26 C CB 39.910 -26 C N 114.630 -27 N H 8.050 -27 N HA 4.490 -27 N C 178.020 -27 N CA 56.710 -27 N CB 37.710 -27 N N 117.230 -28 Q H 7.630 -28 Q HA 4.050 -28 Q C 178.620 -28 Q CA 58.610 -28 Q CB 28.610 -28 Q N 117.230 -29 M H 8.520 -29 M HA 4.220 -29 M C 178.520 -29 M CA 55.710 -29 M CB 31.410 -29 M N 119.930 -30 M H 8.770 -30 M HA 4.280 -30 M C 178.020 -30 M CA 56.710 -30 M CB 29.010 -30 M N 116.030 -31 K H 6.600 -31 K HA 4.350 -31 K C 180.820 -31 K CA 58.610 -31 K CB 33.010 -31 K N 115.830 -32 S H 8.630 -32 S HA 4.280 -32 S C 176.320 -32 S CA 62.010 -32 S CB 62.910 -32 S N 117.330 -33 R H 7.880 -33 R HA 4.490 -33 R C 174.320 -33 R CA 53.610 -33 R CB 28.210 -33 R N 116.930 -34 N H 7.990 -34 N HA 4.910 -34 N C 176.220 -34 N CA 54.310 -34 N CB 36.810 -34 N N 113.430 -35 L H 8.170 -35 L HA 4.710 -35 L C 176.520 -35 L CA 55.110 -35 L CB 40.610 -35 L N 115.030 -36 T H 7.680 -36 T HA 5.480 -36 T C 174.020 -36 T CA 60.010 -36 T CB 68.810 -36 T N 107.230 -37 K H 7.060 -37 K HA 4.280 -37 K C 178.020 -37 K CA 58.610 -37 K CB 33.110 -37 K N 121.930 -38 D H 8.840 -38 D HA 4.350 -38 D C 173.820 -38 D CA 56.610 -38 D CB 41.310 -38 D N 119.830 -39 R H 7.760 -39 R HA 3.570 -39 R C 173.820 -39 R CA 54.510 -39 R CB 31.310 -39 R N 115.930 -40 C H 9.080 -40 C HA 4.780 -40 C C 174.120 -40 C CA 52.910 -40 C CB 36.610 -40 C N 117.530 -41 K H 7.410 -41 K HA 4.500 -41 K C 177.320 -41 K CA 56.010 -41 K CB 33.410 -41 K N 129.630 -42 P HA 4.700 -42 P C 178.420 -42 P CA 66.710 -43 V H 6.860 -43 V HA 5.120 -43 V C 174.620 -43 V CA 59.810 -43 V CB 36.410 -43 V N 114.030 -44 N H 8.980 -44 N HA 5.200 -44 N C 173.220 -44 N CA 54.210 -44 N CB 44.410 -44 N N 121.330 -45 T H 7.540 -45 T HA 5.050 -45 T C 173.620 -45 T CA 62.410 -45 T CB 69.210 -45 T N 122.230 -46 F H 9.190 -46 F HA 5.050 -46 F C 174.120 -46 F CA 57.110 -46 F CB 43.910 -46 F N 124.530 -47 V H 9.350 -47 V HA 4.340 -47 V C 175.220 -47 V CA 62.310 -47 V CB 33.210 -47 V N 121.530 -48 H H 9.170 -48 H HA 5.350 -48 H C 173.320 -48 H CA 52.510 -48 H CB 26.510 -48 H N 128.830 -49 E H 6.850 -49 E HA 4.910 -49 E C 174.420 -49 E CA 52.810 -49 E CB 33.410 -49 E N 115.830 -50 S H 9.620 -50 S HA 4.290 -50 S C 174.420 -50 S CA 58.110 -50 S CB 64.510 -50 S N 116.930 -51 L H 8.860 -51 L HA 4.200 -51 L C 178.920 -51 L CA 58.210 -51 L CB 41.310 -51 L N 123.330 -52 A H 8.570 -52 A HA 4.200 -52 A C 180.520 -52 A CA 55.510 -52 A CB 18.310 -52 A N 119.730 -53 D H 7.870 -53 D HA 4.410 -53 D C 178.320 -53 D CA 57.010 -53 D CB 39.410 -53 D N 118.930 -54 V H 7.780 -54 V HA 3.720 -54 V C 177.920 -54 V CA 67.010 -54 V CB 32.010 -54 V N 120.630 -55 Q H 9.210 -55 Q HA 3.640 -55 Q C 179.420 -55 Q CA 59.410 -55 Q CB 27.510 -55 Q N 118.630 -56 A H 7.710 -56 A HA 4.080 -56 A C 178.720 -56 A CA 54.010 -56 A CB 18.010 -56 A N 119.530 -57 V H 7.590 -57 V HA 3.000 -57 V C 175.920 -57 V CA 66.110 -57 V CB 31.310 -57 V N 119.730 -58 C H 6.820 -58 C HA 3.570 -58 C C 172.320 -58 C CA 55.110 -58 C CB 40.210 -58 C N 112.730 -59 S H 7.540 -59 S HA 4.580 -59 S C 174.520 -59 S CA 57.410 -59 S CB 63.810 -59 S N 111.130 -60 Q H 7.740 -60 Q HA 4.430 -60 Q C 173.920 -60 Q CA 55.510 -60 Q CB 23.610 -60 Q N 123.730 -61 K H 7.210 -61 K HA 4.410 -61 K C 175.020 -61 K CA 57.110 -61 K CB 33.910 -61 K N 121.830 -62 N H 9.060 -62 N HA 4.360 -62 N C 173.820 -62 N CA 54.010 -62 N CB 40.110 -62 N N 128.930 -63 V H 8.250 -63 V HA 4.410 -63 V C 173.020 -63 V CA 59.310 -63 V CB 36.710 -63 V N 122.030 -64 A H 7.890 -64 A HA 4.350 -64 A C 179.120 -64 A CA 52.210 -64 A CB 18.410 -64 A N 120.330 -65 C H 8.700 -65 C HA 4.570 -65 C C 178.020 -65 C CA 52.410 -65 C CB 40.910 -65 C N 119.430 -66 K H 10.970 -66 K HA 3.980 -66 K C 177.920 -66 K CA 60.010 -66 K CB 31.910 -66 K N 128.730 -67 N H 8.210 -67 N HA 4.550 -67 N C 176.720 -67 N CA 52.410 -67 N CB 37.710 -67 N N 114.030 -68 G H 8.060 -68 G HA2 3.620 -68 G C 175.420 -68 G CA 45.110 -68 G N 108.230 -69 Q H 7.900 -69 Q HA 4.410 -69 Q C 175.920 -69 Q CA 57.010 -69 Q CB 29.110 -69 Q N 118.930 -70 T H 8.520 -70 T HA 4.560 -70 T C 174.320 -70 T CA 62.010 -70 T CB 68.610 -70 T N 106.630 -71 N H 8.900 -71 N HA 5.000 -71 N C 173.120 -71 N CA 53.210 -71 N CB 36.810 -71 N N 120.330 -72 C H 6.620 -72 C HA 5.850 -72 C C 172.920 -72 C CA 59.310 -72 C CB 45.710 -72 C N 114.130 -73 Y H 8.900 -73 Y HA 5.000 -73 Y C 172.220 -73 Y CA 57.310 -73 Y CB 44.810 -73 Y N 120.430 -74 Q H 9.720 -74 Q HA 5.490 -74 Q C 175.320 -74 Q CA 52.410 -74 Q CB 33.810 -74 Q N 123.730 -75 S H 9.180 -75 S HA 4.700 -75 S C 176.720 -75 S CA 57.710 -75 S CB 65.210 -75 S N 121.330 -76 Y H 8.690 -76 Y HA 4.700 -76 Y C 178.520 -76 Y CA 59.610 -76 Y CB 38.010 -76 Y N 124.830 -77 S H 9.030 -77 S HA 4.920 -77 S C 175.120 -77 S CA 57.110 -77 S CB 65.010 -77 S N 113.430 -78 T H 8.400 -78 T HA 3.370 -78 T C 173.120 -78 T CA 62.310 -78 T CB 69.110 -78 T N 114.230 -79 M H 8.680 -79 M HA 4.640 -79 M C 173.720 -79 M CA 55.210 -79 M CB 37.210 -79 M N 121.530 -80 S H 8.720 -80 S HA 4.850 -80 S C 174.420 -80 S CA 57.310 -80 S CB 63.310 -80 S N 115.030 -81 I H 9.190 -81 I HA 5.610 -81 I C 174.520 -81 I CA 58.910 -81 I CB 43.410 -81 I N 122.230 -82 T H 9.440 -82 T HA 5.070 -82 T C 172.020 -82 T CA 61.910 -82 T CB 73.010 -82 T N 116.030 -83 D H 9.320 -83 D HA 4.850 -83 D C 174.220 -83 D CA 53.910 -83 D CB 44.110 -83 D N 128.430 -84 C H 8.420 -84 C HA 5.990 -84 C C 173.520 -84 C CA 51.710 -84 C CB 39.110 -84 C N 122.330 -85 R H 8.150 -85 R HA 5.550 -85 R C 175.220 -85 R CA 54.710 -85 R CB 33.610 -85 R N 120.230 -86 E H 8.400 -86 E HA 4.350 -86 E C 177.520 -86 E CA 57.810 -86 E CB 31.810 -86 E N 125.430 -87 T H 8.010 -87 T HA 4.490 -87 T C 176.120 -87 T CA 60.510 -87 T CB 70.210 -87 T N 113.630 -88 G H 8.870 -88 G HA2 3.930 -88 G C 174.520 -88 G CA 46.610 -88 G N 107.130 -89 S H 7.620 -89 S HA 4.560 -89 S C 173.820 -89 S CA 57.810 -89 S CB 63.610 -89 S N 112.130 -90 S H 7.020 -90 S HA 3.980 -90 S C 175.020 -90 S CA 59.210 -90 S CB 63.010 -90 S N 117.430 -91 K H 7.510 -91 K HA 4.430 -91 K C 174.120 -91 K CA 56.310 -91 K CB 33.510 -91 K N 129.430 -92 Y H 9.440 -92 Y HA 3.790 -92 Y C 174.020 -92 Y CA 58.510 -92 Y CB 38.910 -92 Y N 131.630 -93 P HA 3.400 -93 P C 176.820 -93 P CA 63.710 -93 P CB 33.710 -94 N H 8.850 -94 N HA 4.990 -94 N C 174.220 -94 N CA 52.110 -94 N CB 38.010 -94 N N 130.630 -95 C H 7.630 -95 C HA 4.920 -95 C C 174.120 -95 C CA 54.010 -95 C CB 39.210 -95 C N 121.530 -96 A H 8.650 -96 A HA 4.780 -96 A C 175.220 -96 A CA 52.010 -96 A CB 22.310 -96 A N 128.130 -97 Y H 9.380 -97 Y HA 4.850 -97 Y C 175.920 -97 Y CA 58.610 -97 Y CB 44.310 -97 Y N 117.330 -98 K H 9.520 -98 K HA 4.850 -98 K C 176.120 -98 K CA 55.110 -98 K CB 34.410 -98 K N 125.330 -99 T H 9.280 -99 T HA 5.280 -99 T C 174.820 -99 T CA 62.810 -99 T CB 72.310 -99 T N 126.430 -100 T H 8.940 -100 T HA 4.690 -100 T C 172.420 -100 T CA 62.510 -100 T CB 71.010 -100 T N 123.730 -101 Q H 9.120 -101 Q HA 5.000 -101 Q C 174.520 -101 Q CA 54.810 -101 Q CB 29.610 -101 Q N 129.830 -102 A H 9.100 -102 A HA 4.710 -102 A C 173.820 -102 A CA 52.010 -102 A CB 23.410 -102 A N 128.330 -103 N H 8.460 -103 N HA 5.850 -103 N C 174.620 -103 N CA 52.810 -103 N CB 40.010 -103 N N 118.730 -104 K H 8.570 -104 K HA 4.920 -104 K C 176.920 -104 K CA 54.410 -104 K CB 39.410 -104 K N 120.330 -105 H H 9.320 -105 H HA 4.490 -105 H C 174.820 -105 H CA 56.910 -105 H CB 27.710 -105 H N 118.830 -106 I H 8.480 -106 I HA 4.910 -106 I C 173.320 -106 I CA 60.410 -106 I CB 39.310 -106 I N 114.830 -107 I H 8.080 -107 I HA 5.410 -107 I C 176.020 -107 I CA 60.410 -107 I CB 39.310 -107 I N 120.230 -108 V H 8.750 -108 V HA 4.840 -108 V C 173.320 -108 V CA 57.710 -108 V CB 34.610 -108 V N 117.030 -109 A H 8.340 -109 A HA 5.420 -109 A C 177.520 -109 A CA 50.610 -109 A CB 21.510 -109 A N 123.130 -110 C H 8.340 -110 C HA 5.410 -110 C C 172.120 -110 C CA 56.210 -110 C CB 40.110 -110 C N 119.730 -111 E H 8.570 -111 E HA 4.700 -111 E C 175.820 -111 E CA 56.310 -111 E CB 35.810 -111 E N 120.230 -112 G H 8.780 -112 G HA2 4.640 -112 G HA3 3.860 -112 G C 173.120 -112 G CA 44.410 -112 G N 109.130 -113 N H 7.800 -113 N HA 4.770 -113 N C 173.120 -113 N CA 50.610 -113 N CB 40.410 -113 N N 114.030 -114 P HA 4.800 -114 P C 175.720 -114 P CA 63.110 -114 P CB 34.210 -115 Y H 8.550 -115 Y HA 4.280 -115 Y C 174.420 -115 Y CA 58.510 -115 Y CB 38.310 -115 Y N 125.430 -116 V H 7.540 -116 V HA 4.920 -116 V C 172.820 -116 V CA 58.610 -116 V CB 33.610 -116 V N 119.030 -117 P HA 4.600 -117 P C 178.320 -117 P CA 62.410 -117 P CB 30.110 -118 V H 8.940 -118 V HA 4.490 -118 V C 176.420 -118 V CA 60.910 -118 V CB 34.610 -118 V N 110.130 -119 H H 7.610 -119 H HA 5.550 -119 H C 172.720 -119 H CA 55.110 -119 H CB 33.410 -119 H N 116.730 -120 F H 8.840 -120 F HA 4.410 -120 F C 172.520 -120 F CA 58.110 -120 F CB 38.610 -120 F N 127.530 -121 D H 8.980 -121 D HA 4.850 -121 D C 175.720 -121 D CA 57.110 -121 D CB 38.710 -121 D N 130.730 -122 A H 7.490 -122 A HA 4.630 -122 A C 173.320 -122 A CA 52.110 -122 A CB 21.910 -122 A N 115.830 -123 S H 8.190 -123 S HA 5.340 -123 S C 173.120 -123 S CA 57.310 -123 S CB 66.810 -123 S N 111.630 -124 V H 8.770 -124 V HA 4.360 -124 V C 179.120 -124 V CA 63.610 -124 V CB 35.410 -124 V N 123.630 - -S2 -1 0.737445290066 K -2 0.748082559793 E -3 0.786421475484 T -4 0.822298136709 A -5 0.852712161747 A -6 0.860563199974 A -7 0.867716986141 K -8 0.876353065707 F -9 0.886293871533 E -10 0.868754582282 R -11 0.867365359378 Q -12 0.852354083624 H -13 0.842158177786 M -14 0.779379667924 D -15 0.74894287403 S -16 0.718265278084 S -17 0.756150453083 T -18 0.78500037993 S -19 0.828845022912 A -20 0.804593010398 A -21 0.771077649442 S -22 0.743568406703 S -23 0.756990528035 S -24 0.798654295578 N -25 0.85165397894 Y -26 0.889570444315 C -27 0.887919427169 N -28 0.864272738767 Q -29 0.84774651845 M -30 0.851470360232 M -31 0.869547955446 K -32 0.871460368133 S -33 0.86310810527 R -34 0.85598635313 N -35 0.857640305988 L -36 0.868172466576 T -37 0.873831665875 K -38 0.888213375178 D -39 0.895204450961 R -40 0.898936479293 C -41 0.899676721043 K -42 0.902438145178 P -43 0.905959565693 V -44 0.891901428859 N -45 0.867690529598 T -46 0.852780276552 F -47 0.859393096492 V -48 0.873244841029 H -49 0.87077343872 E -50 0.845778557371 S -51 0.84769201141 L -52 0.862966327698 A -53 0.899199190829 D -54 0.905219099196 V -55 0.909596759879 Q -56 0.911348266234 A -57 0.917191621409 V -58 0.912967514592 C -59 0.853298995505 S -60 0.816560141643 Q -61 0.803725494477 K -62 0.837359979802 N -63 0.870848190765 V -64 0.888440174633 A -65 0.903767045803 C -66 0.883100063615 K -67 0.809363895783 N -68 0.723684280234 G -69 0.669446290398 Q -70 0.712257007139 T -71 0.7951983409 N -72 0.901462722583 C -73 0.915246257104 Y -74 0.909283280126 Q -75 0.877117907246 S -76 0.852722999496 Y -77 0.835596953408 S -78 0.827382309725 T -79 0.840067545935 M -80 0.858086427505 S -81 0.886853615076 I -82 0.901128030748 T -83 0.912734129807 D -84 0.921912284632 C -85 0.89160469025 R -86 0.811241925425 E -87 0.731941400357 T -88 0.700006267174 G -89 0.717697293117 S -90 0.776128971496 S -91 0.829028770943 K -92 0.874435394953 Y -93 0.88695285959 P -94 0.887444905096 N -95 0.878320795972 C -96 0.856176762244 A -97 0.850050013994 Y -98 0.854880974191 K -99 0.876267567573 T -100 0.882642090764 T -101 0.882044279964 Q -102 0.878013532934 A -103 0.865064463539 N -104 0.860990299835 K -105 0.858553737248 H -106 0.883344506556 I -107 0.900838910563 I -108 0.921470372547 V -109 0.911906137333 A -110 0.887882248208 C -111 0.810643959788 E -112 0.765992147643 G -113 0.734389587546 N -114 0.769938600771 P -115 0.798349720477 Y -116 0.841234426425 V -117 0.85559542493 P -118 0.868135222814 V -119 0.870968120164 H -120 0.876345412148 F -121 0.88591009552 D -122 0.888804428867 A -123 0.880712650328 S -124 0.872265988742 V - -pH -4.60 diff --git a/train_model/shifts/R021_bmr1657.tab b/train_model/shifts/R021_bmr1657.tab deleted file mode 100644 index ce7005c..0000000 --- a/train_model/shifts/R021_bmr1657.tab +++ /dev/null @@ -1,752 +0,0 @@ -DATA SEQUENCE MLKQVEIFTDGSCLGNPGPGGYGAILRYRGREKTFSAGYTRTTNNRMELMAAIVALEALKEHCEVILSTDSQYVRQGITQWIHNWKKRGWKTADKKPVKNVDLWQRLDAALGQHQIKWEWVKGHAGHPENERCDELARAAAMNPTLEDTGYQVEV - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 M CA 54.890 -1 M HA 4.170 -2 L H 8.710 -2 L HA 4.550 -2 L N 125.300 -3 K H 8.730 -3 K CA 56.890 -3 K HA 4.310 -3 K N 124.000 -4 Q H 8.310 -4 Q CA 55.090 -4 Q HA 5.130 -4 Q N 123.000 -5 V H 8.790 -5 V HA 4.820 -5 V N 122.000 -6 E H 8.640 -6 E CA 54.890 -6 E HA 4.830 -6 E N 124.300 -7 I H 8.600 -7 I HA 5.330 -7 I N 122.000 -8 F H 9.130 -8 F CA 55.290 -8 F HA 5.670 -8 F N 128.400 -9 T H 8.050 -9 T CA 60.590 -9 T HA 5.610 -9 T N 109.700 -10 D H 9.060 -10 D CA 54.490 -10 D HA 5.160 -10 D N 120.400 -11 G H 8.700 -11 G CA 44.190 -11 G HA2 5.040 -11 G HA3 3.390 -11 G N 106.900 -12 S H 8.800 -12 S CA 57.590 -12 S HA 4.780 -12 S N 113.700 -13 C H 8.440 -13 C CA 58.390 -13 C HA 4.960 -13 C N 123.400 -14 L H 9.050 -14 L HA 4.490 -14 L N 128.500 -15 G H 7.820 -15 G CA 44.590 -15 G HA2 4.110 -15 G HA3 3.830 -15 G N 107.800 -16 N H 8.240 -16 N CA 50.990 -16 N HA 5.060 -16 N N 116.400 -17 P CA 63.090 -17 P HA 4.920 -18 G H 8.320 -18 G CA 45.590 -18 G HA2 4.300 -18 G HA3 3.900 -18 G N 105.500 -19 P CA 63.090 -19 P HA 4.920 -20 G H 8.960 -20 G CA 45.590 -20 G HA2 5.070 -20 G HA3 3.760 -20 G N 108.600 -21 G H 9.040 -21 G CA 46.390 -21 G HA2 5.360 -21 G HA3 4.220 -21 G N 106.700 -22 Y H 7.870 -22 Y CA 55.290 -22 Y HA 5.740 -22 Y N 113.500 -23 G H 8.990 -23 G CA 45.190 -23 G HA2 5.170 -23 G HA3 3.900 -23 G N 106.400 -24 A H 9.520 -24 A CA 50.990 -24 A HA 5.890 -24 A N 126.200 -25 I H 9.040 -25 I HA 4.880 -25 I N 120.900 -26 L H 9.210 -26 L HA 5.290 -26 L N 129.400 -27 R H 9.980 -27 R CA 54.890 -27 R HA 5.470 -27 R N 127.300 -28 Y H 8.590 -28 Y CA 56.490 -28 Y HA 5.060 -28 Y N 125.400 -29 R H 9.370 -29 R CA 56.890 -29 R HA 3.780 -29 R N 126.900 -30 G H 8.720 -30 G CA 45.390 -30 G HA2 4.140 -30 G HA3 3.610 -30 G N 105.100 -31 R H 7.950 -31 R CA 54.690 -31 R HA 4.690 -31 R N 121.200 -32 E H 8.760 -32 E CA 54.890 -32 E HA 5.430 -32 E N 122.900 -33 K H 9.210 -33 K CA 54.890 -33 K HA 4.670 -33 K N 125.200 -34 T H 8.140 -34 T CA 59.990 -34 T HA 5.320 -34 T N 114.700 -35 F H 9.310 -35 F CA 56.290 -35 F HA 4.990 -35 F N 120.800 -36 S H 8.400 -36 S CA 57.990 -36 S HA 4.580 -36 S N 114.100 -37 A H 6.370 -37 A CA 51.990 -37 A HA 4.250 -37 A N 121.000 -38 G H 8.580 -38 G CA 43.990 -38 G HA2 5.360 -38 G HA3 3.490 -38 G N 106.400 -39 Y H 9.690 -39 Y CA 55.690 -39 Y HA 5.470 -39 Y N 123.000 -40 T H 8.810 -40 T CA 65.390 -40 T HA 3.730 -40 T N 113.700 -41 R H 7.770 -41 R CA 56.890 -41 R HA 3.880 -41 R N 120.100 -42 T H 8.850 -42 T CA 59.790 -42 T HA 4.080 -42 T N 125.200 -43 T H 8.530 -43 T CA 58.790 -43 T HA 5.280 -43 T N 106.700 -44 N H 9.190 -44 N CA 57.790 -44 N HA 3.920 -44 N N 120.800 -45 N H 8.560 -45 N CA 55.690 -45 N HA 4.030 -45 N N 116.500 -46 R H 7.380 -46 R CA 60.790 -46 R HA 3.580 -46 R N 116.700 -47 M H 7.710 -47 M CA 57.290 -47 M HA 4.440 -47 M N 118.400 -48 E H 8.440 -48 E CA 59.590 -48 E HA 3.860 -48 E N 119.500 -49 L H 7.240 -49 L HA 3.960 -49 L N 116.300 -50 M H 8.690 -50 M CA 57.290 -50 M HA 3.930 -50 M N 118.900 -51 A H 7.720 -51 A CA 55.090 -51 A HA 3.310 -51 A N 117.200 -52 A H 6.470 -52 A CA 54.490 -52 A HA 3.990 -52 A N 113.900 -53 I H 7.940 -53 I HA 3.130 -53 I N 116.700 -54 V H 8.250 -54 V HA 3.300 -54 V N 116.700 -55 A H 6.850 -55 A CA 54.490 -55 A HA 3.340 -55 A N 119.600 -56 L H 7.570 -56 L HA 3.760 -56 L N 113.000 -57 E H 8.750 -57 E CA 58.390 -57 E HA 3.940 -57 E N 118.600 -58 A H 7.100 -58 A CA 52.990 -58 A HA 4.110 -58 A N 119.800 -59 L H 7.150 -59 L HA 4.260 -59 L N 118.600 -60 K H 8.590 -60 K CA 55.690 -60 K HA 4.380 -60 K N 122.000 -61 E H 7.660 -61 E CA 53.990 -61 E HA 4.480 -61 E N 116.600 -62 H H 8.460 -62 H HA 4.770 -62 H N 119.400 -63 C CA 58.790 -63 C HA 5.120 -64 E H 8.750 -64 E CA 55.490 -64 E HA 5.020 -64 E N 122.800 -65 V H 8.820 -65 V HA 4.700 -65 V N 125.800 -66 I H 8.250 -66 I HA 4.750 -66 I N 127.600 -67 L H 8.570 -67 L HA 4.700 -67 L N 134.700 -68 S H 8.720 -68 S CA 56.290 -68 S HA 5.730 -68 S N 121.000 -69 T H 8.500 -69 T CA 60.390 -69 T HA 5.110 -69 T N 119.900 -70 D H 8.940 -70 D CA 52.990 -70 D HA 5.450 -70 D N 127.900 -71 S H 8.310 -71 S CA 58.590 -71 S HA 4.520 -71 S N 115.700 -72 Q H 9.370 -72 Q CA 57.990 -72 Q HA 3.980 -72 Q N 133.000 -73 Y H 8.720 -73 Y CA 61.090 -73 Y HA 4.480 -73 Y N 123.800 -74 V H 8.060 -74 V HA 3.600 -74 V N 117.600 -75 R H 7.080 -75 R CA 59.190 -75 R HA 2.520 -75 R N 117.900 -76 Q H 8.220 -76 Q CA 58.790 -76 Q HA 3.150 -76 Q N 120.800 -77 G H 7.820 -77 G CA 47.890 -77 G HA2 3.750 -77 G HA3 3.140 -77 G N 107.300 -78 I H 8.400 -78 I HA 3.730 -78 I N 120.100 -79 T H 7.800 -79 T CA 63.890 -79 T HA 4.110 -79 T N 107.600 -80 Q H 7.530 -80 Q CA 56.890 -80 Q HA 4.470 -80 Q N 117.500 -81 W H 7.100 -81 W CA 57.590 -81 W HA 4.280 -81 W N 118.400 -82 I H 8.480 -82 I HA 3.490 -82 I N 118.100 -83 H H 7.930 -83 H HA 4.130 -83 H N 118.600 -84 N H 7.440 -84 N CA 55.290 -84 N HA 4.380 -84 N N 117.900 -85 W H 8.200 -85 W CA 57.590 -85 W HA 4.380 -85 W N 120.500 -86 K H 8.120 -86 K CA 59.990 -86 K HA 2.700 -86 K N 119.200 -87 K H 7.360 -87 K CA 58.390 -87 K HA 4.090 -87 K N 119.200 -88 R H 7.240 -88 R CA 54.890 -88 R HA 4.480 -88 R N 116.500 -89 G H 7.780 -89 G CA 47.090 -89 G HA2 3.930 -89 G HA3 3.930 -89 G N 108.900 -90 W H 8.560 -90 W CA 57.990 -90 W HA 3.420 -90 W N 113.000 -91 K H 6.820 -91 K CA 53.790 -91 K HA 5.050 -91 K N 116.900 -92 T H 8.900 -92 T CA 60.790 -92 T HA 4.380 -92 T N 109.800 -93 A H 9.100 -93 A CA 54.890 -93 A HA 4.070 -93 A N 123.800 -94 D H 8.000 -94 D CA 52.990 -94 D HA 4.640 -94 D N 114.200 -95 K H 8.060 -95 K CA 57.590 -95 K HA 3.670 -95 K N 112.700 -96 K H 7.620 -96 K CA 53.390 -96 K HA 4.720 -96 K N 120.000 -97 P CA 62.690 -97 P HA 4.610 -98 V H 7.570 -98 V HA 3.440 -98 V N 120.900 -99 K H 8.290 -99 K CA 57.290 -99 K HA 4.050 -99 K N 128.100 -100 N H 9.450 -100 N CA 54.890 -100 N HA 4.280 -100 N N 116.000 -101 V H 7.650 -101 V HA 3.600 -101 V N 119.200 -102 D H 8.590 -102 D CA 56.090 -102 D HA 4.090 -102 D N 119.200 -103 L H 7.280 -103 L HA 4.160 -103 L N 118.800 -104 W H 8.550 -104 W CA 61.090 -104 W HA 4.560 -104 W N 121.200 -105 Q H 8.420 -105 Q CA 59.190 -105 Q HA 3.660 -105 Q N 116.000 -106 R H 7.020 -106 R CA 59.190 -106 R HA 4.180 -106 R N 121.200 -107 L H 8.760 -107 L HA 4.120 -107 L N 121.800 -108 D H 8.760 -108 D CA 58.390 -108 D HA 4.560 -108 D N 118.600 -109 A H 7.880 -109 A CA 54.690 -109 A HA 4.200 -109 A N 119.300 -110 A H 7.670 -110 A CA 54.490 -110 A HA 4.300 -110 A N 121.200 -111 L H 8.680 -111 L HA 4.100 -111 L N 117.600 -112 G H 7.540 -112 G CA 46.190 -112 G HA2 4.130 -112 G HA3 3.950 -112 G N 101.700 -113 Q H 7.520 -113 Q CA 55.290 -113 Q HA 4.270 -113 Q N 117.400 -114 H H 7.370 -114 H HA 5.040 -114 H N 116.800 -115 Q H 8.480 -115 Q CA 54.490 -115 Q HA 4.740 -115 Q N 121.100 -116 I H 8.570 -116 I HA 4.540 -116 I N 126.100 -117 K H 8.810 -117 K CA 54.490 -117 K HA 4.480 -117 K N 130.000 -118 W H 8.260 -118 W CA 55.890 -118 W HA 4.460 -118 W N 126.100 -119 E H 8.940 -119 E CA 54.290 -119 E HA 4.340 -119 E N 126.700 -120 W H 7.930 -120 W CA 53.790 -120 W HA 5.620 -120 W N 126.000 -121 V H 8.030 -121 V HA 4.200 -121 V N 123.800 -122 K H 8.460 -122 K CA 55.690 -122 K HA 4.540 -122 K N 124.500 -123 G H 8.460 -123 G CA 45.190 -123 G HA2 4.070 -123 G HA3 3.910 -123 G N 111.500 -124 H H 8.570 -124 H HA 4.640 -124 H N 116.700 -125 A H 8.140 -125 A CA 52.590 -125 A HA 4.450 -125 A N 123.700 -126 G H 8.660 -126 G CA 45.190 -126 G HA2 3.820 -126 G HA3 3.820 -126 G N 110.000 -127 H H 8.400 -127 H HA 5.230 -127 H N 118.700 -128 P CA 65.390 -128 P HA 4.390 -129 E H 9.370 -129 E CA 60.790 -129 E HA 3.630 -129 E N 118.000 -130 N H 7.660 -130 N CA 58.390 -130 N HA 4.450 -130 N N 117.400 -131 E H 7.830 -131 E CA 59.590 -131 E HA 3.920 -131 E N 120.400 -132 R H 8.020 -132 R CA 59.190 -132 R HA 4.090 -132 R N 120.000 -133 C H 8.100 -133 C CA 64.990 -133 C HA 4.010 -133 C N 118.000 -134 D H 7.780 -134 D CA 57.090 -134 D HA 4.460 -134 D N 121.000 -135 E H 7.830 -135 E CA 59.590 -135 E HA 3.920 -135 E N 119.100 -136 L H 8.300 -136 L HA 4.020 -136 L N 120.300 -137 A H 8.350 -137 A CA 55.290 -137 A HA 3.620 -137 A N 122.900 -138 R H 8.240 -138 R CA 59.390 -138 R HA 3.800 -138 R N 116.700 -139 A H 7.890 -139 A CA 54.690 -139 A HA 4.040 -139 A N 120.600 -140 A H 7.880 -140 A CA 54.490 -140 A HA 3.980 -140 A N 122.000 -141 A H 7.790 -141 A CA 54.490 -141 A HA 3.750 -141 A N 119.400 -142 M H 7.110 -142 M CA 55.690 -142 M HA 4.290 -142 M N 111.200 -143 N H 7.420 -143 N CA 51.190 -143 N HA 5.040 -143 N N 117.200 -144 P CA 63.890 -144 P HA 4.100 -145 T H 7.490 -145 T CA 61.090 -145 T HA 4.560 -145 T N 108.600 -146 L H 8.080 -146 L HA 4.760 -146 L N 123.600 -147 E H 8.350 -147 E CA 54.290 -147 E HA 4.820 -147 E N 118.100 -148 D H 10.040 -148 D CA 52.190 -148 D HA 4.880 -148 D N 125.800 -149 T H 7.880 -149 T CA 64.290 -149 T HA 4.140 -149 T N 116.800 -150 G H 8.020 -150 G CA 44.790 -150 G HA2 4.210 -150 G HA3 3.730 -150 G N 106.900 -151 Y H 7.270 -151 Y CA 58.590 -151 Y HA 4.240 -151 Y N 121.600 -152 Q H 7.600 -152 Q CA 54.090 -152 Q HA 4.150 -152 Q N 126.200 -153 V H 7.860 -153 V HA 3.840 -153 V N 120.800 -154 E H 8.260 -154 E CA 56.290 -154 E HA 4.340 -154 E N 125.400 -155 V H 7.730 -155 V HA 4.040 -155 V N 125.600 - -S2 -1 0.584679297253 M -2 0.626641025661 L -3 0.710698515215 K -4 0.795539573289 Q -5 0.853652012486 V -6 0.889197604926 E -7 0.915300771324 I -8 0.923423664109 F -9 0.917160479577 T -10 0.888802032482 D -11 0.861351714237 G -12 0.795402224469 S -13 0.718703281404 C -14 0.638919352069 L -15 0.618612745707 G -16 0.650353742953 N -17 0.718653711229 P -18 0.774838680774 G -19 0.810891122409 P -20 0.85039519959 G -21 0.886990667702 G -22 0.913893863314 Y -23 0.915726092732 G -24 0.924098413241 A -25 0.923123259993 I -26 0.92700093653 L -27 0.915644929379 R -28 0.869668550521 Y -29 0.819219981791 R -30 0.795712017504 G -31 0.816552426575 R -32 0.858913408911 E -33 0.87995559349 K -34 0.876365541269 T -35 0.837453199645 F -36 0.827448324095 S -37 0.840521712208 A -38 0.886778591309 G -39 0.905853052908 Y -40 0.902201162119 T -41 0.897959649655 R -42 0.908311170808 T -43 0.92308193112 T -44 0.932292664527 N -45 0.920498829948 N -46 0.910421279142 R -47 0.892907924643 M -48 0.891749761505 E -49 0.895378298976 L -50 0.905436745924 M -51 0.914746775366 A -52 0.913483369227 A -53 0.918930325024 I -54 0.919166853536 V -55 0.920918372235 A -56 0.900025311829 L -57 0.849715447437 E -58 0.76223522204 A -59 0.718898873242 L -60 0.691711648107 K -61 0.718632111747 E -62 0.723838608933 H -63 0.764062478821 C -64 0.796438221842 E -65 0.845259458685 V -66 0.876486525344 I -67 0.900728779451 L -68 0.913963683868 S -69 0.881393604551 T -70 0.846199529119 D -71 0.812842324283 S -72 0.831243222132 Q -73 0.867446583314 Y -74 0.916124414817 V -75 0.935246526445 R -76 0.925840756077 Q -77 0.904194382707 G -78 0.875652951908 I -79 0.850809745424 T -80 0.830967309671 Q -81 0.823347655713 W -82 0.82996527147 I -83 0.821727995466 H -84 0.844231859036 N -85 0.857155261017 W -86 0.896584027184 K -87 0.856234004508 K -88 0.845864457185 R -89 0.842986354527 G -90 0.886731415049 W -91 0.897728477331 K -92 0.844760447116 T -93 0.817948165804 A -94 0.794317531452 D -95 0.818410662887 K -96 0.807512622576 K -97 0.794193446082 P -98 0.797228933229 V -99 0.815396966954 K -100 0.858791137311 N -101 0.879457033064 V -102 0.892468485955 D -103 0.889280348013 L -104 0.881591694756 W -105 0.882056926004 Q -106 0.882351864804 R -107 0.887107066188 L -108 0.873961422225 D -109 0.837760344468 A -110 0.801123902119 A -111 0.767645243937 L -112 0.760586068196 G -113 0.765625552192 Q -114 0.79867677953 H -115 0.829029248566 Q -116 0.844817000886 I -117 0.831084763707 K -118 0.840904139113 W -119 0.859613058393 E -120 0.88751962958 W -121 0.817394263221 V -122 0.688870005861 K -123 0.544856698211 G -124 0.482238134054 H -125 0.496587574766 A -126 0.577051530439 G -127 0.701485945848 H -128 0.80730490687 P -129 0.903110867735 E -130 0.913201112033 N -131 0.914674887305 E -132 0.911235144292 R -133 0.918968761729 C -134 0.912071881796 D -135 0.904349086117 E -136 0.894247147544 L -137 0.892490697568 A -138 0.883082473415 R -139 0.870714484846 A -140 0.852082001573 A -141 0.827625481654 A -142 0.784658684436 M -143 0.744532133288 N -144 0.738139694124 P -145 0.766048004409 T -146 0.803036882967 L -147 0.821595041658 E -148 0.807360997276 D -149 0.788680302596 T -150 0.762204408705 G -151 0.752561769572 Y -152 0.728105295734 Q -153 0.686452064353 V -154 0.635747388668 E -155 0.610673309677 V - -pH -5.50 diff --git a/train_model/shifts/R022_bmr4259.tab b/train_model/shifts/R022_bmr4259.tab deleted file mode 100644 index d5417d4..0000000 --- a/train_model/shifts/R022_bmr4259.tab +++ /dev/null @@ -1,915 +0,0 @@ -DATA SEQUENCE DVSGTVCLSALPPEATDTLNLIASDGPFPYSQDGVVFQNRESVLPTQSYGYYHEYTVITPGARTRGTRRIITGEATQEDYYTGDHYATFSLIDQTC - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 D HA 4.380 -1 D HB2 2.850 -1 D HB3 2.700 -1 D C 168.290 -1 D CA 53.250 -2 V H 9.000 -2 V HA 4.060 -2 V HB 2.270 -2 V HG1 1.270 -2 V HG2 1.020 -2 V C 176.490 -2 V CA 62.750 -2 V N 121.140 -3 S H 9.280 -3 S HA 4.600 -3 S HB2 4.100 -3 S HB3 3.950 -3 S C 172.490 -3 S CA 58.950 -3 S N 122.540 -4 G H 7.750 -4 G HA2 4.280 -4 G HA3 4.080 -4 G C 168.190 -4 G CA 45.050 -4 G N 108.840 -5 T H 8.340 -5 T HA 5.560 -5 T HB 4.020 -5 T HG2 1.220 -5 T C 171.790 -5 T CA 60.350 -5 T N 114.740 -6 V H 9.170 -6 V HA 4.590 -6 V HB 1.890 -6 V HG1 0.950 -6 V HG2 0.830 -6 V C 171.090 -6 V CA 58.750 -6 V N 122.940 -7 C H 8.830 -7 C HA 4.900 -7 C HB2 3.310 -7 C HB3 2.620 -7 C C 175.490 -7 C CA 55.750 -7 C N 125.540 -8 L H 8.520 -8 L HA 3.840 -8 L HB2 2.050 -8 L HB3 1.250 -8 L HG 1.450 -8 L HD1 0.800 -8 L HD2 0.910 -8 L C 181.590 -8 L CA 57.850 -8 L N 126.040 -9 S H 9.200 -9 S HA 4.110 -9 S HB2 3.930 -9 S HB3 3.930 -9 S C 173.590 -9 S CA 60.750 -9 S N 113.040 -10 A H 7.560 -10 A HA 4.420 -10 A HB 1.430 -10 A C 179.290 -10 A CA 51.450 -10 A N 123.440 -11 L H 7.310 -11 L HA 4.380 -11 L HB2 1.760 -11 L HB3 0.870 -11 L HG 1.640 -11 L HD1 0.430 -11 L HD2 0.080 -11 L CA 51.950 -11 L N 120.040 -12 P HA 4.720 -12 P HB2 2.700 -12 P HB3 1.950 -12 P HG2 2.150 -12 P HG3 1.620 -12 P HD2 3.700 -12 P HD3 3.200 -13 P HA 4.370 -13 P HB2 2.380 -13 P HB3 2.230 -13 P HG2 2.140 -13 P HG3 2.020 -13 P HD2 3.980 -13 P HD3 3.850 -13 P C 180.290 -13 P CA 65.150 -14 E H 8.600 -14 E HA 4.240 -14 E HB2 2.040 -14 E HB3 1.950 -14 E HG2 2.360 -14 E HG3 2.180 -14 E C 181.790 -14 E CA 60.450 -14 E N 115.740 -15 A H 8.490 -15 A HA 4.200 -15 A HB 1.380 -15 A C 181.790 -15 A CA 60.450 -15 A N 121.140 -16 T H 7.150 -16 T HA 3.830 -16 T HB 4.420 -16 T HG2 1.200 -16 T C 175.490 -16 T CA 67.350 -16 T N 114.440 -17 D H 7.070 -17 D HA 4.420 -17 D HB2 3.070 -17 D HB3 2.810 -17 D C 181.490 -17 D CA 57.450 -17 D N 120.140 -18 T H 8.250 -18 T HA 4.230 -18 T HB 4.000 -18 T C 175.190 -18 T CA 68.750 -18 T N 116.240 -19 L H 7.940 -19 L HA 3.930 -19 L HB2 1.970 -19 L HB3 1.480 -19 L HG 1.750 -19 L HD1 0.790 -19 L HD2 0.760 -19 L C 183.490 -19 L CA 58.350 -19 L N 120.540 -20 N H 8.320 -20 N HA 4.530 -20 N HB2 3.040 -20 N HB3 2.820 -20 N HD21 7.650 -20 N HD22 6.870 -20 N C 179.590 -20 N CA 55.650 -20 N N 119.040 -20 N ND2 112.200 -21 L H 8.120 -21 L HA 4.300 -21 L HB2 2.190 -21 L HB3 2.190 -21 L HG 1.820 -21 L HD1 1.070 -21 L HD2 0.680 -21 L C 183.590 -21 L CA 56.550 -21 L N 121.840 -22 I H 8.720 -22 I HA 3.580 -22 I HB 1.730 -22 I HG12 1.440 -22 I HG13 -0.800 -22 I HG2 0.710 -22 I HD1 0.300 -22 I C 183.290 -22 I CA 66.450 -22 I N 121.440 -23 A H 7.620 -23 A HA 4.210 -23 A HB 1.580 -23 A C 181.390 -23 A CA 55.450 -23 A N 120.540 -24 S H 7.800 -24 S HA 4.460 -24 S HB2 4.280 -24 S HB3 3.700 -24 S C 171.590 -24 S CA 58.150 -24 S N 111.040 -25 D H 8.030 -25 D HA 4.460 -25 D HB2 3.240 -25 D HB3 2.680 -25 D C 173.490 -25 D CA 54.850 -25 D N 120.440 -26 G H 8.570 -26 G HA2 3.460 -26 G HA3 1.710 -26 G CA 42.550 -26 G N 107.140 -27 P HA 4.440 -27 P HB2 2.370 -27 P HB3 1.960 -27 P HG2 1.890 -27 P HG3 1.850 -27 P HD2 3.340 -27 P HD3 3.470 -27 P C 174.290 -27 P CA 62.050 -28 F H 9.000 -28 F HA 5.050 -28 F HB2 3.780 -28 F HB3 2.990 -28 F HD1 7.520 -28 F HD2 7.520 -28 F HE1 7.190 -28 F HE2 7.190 -28 F HZ 7.310 -28 F CA 56.450 -28 F N 120.740 -29 P HA 4.360 -29 P HB2 2.450 -29 P HB3 2.350 -29 P HG2 2.220 -29 P HG3 2.220 -29 P HD2 4.510 -29 P HD3 4.550 -29 P C 175.690 -29 P CA 64.650 -30 Y H 7.630 -30 Y HA 4.930 -30 Y HB2 3.400 -30 Y HB3 2.730 -30 Y HD1 7.380 -30 Y HD2 7.380 -30 Y HE1 6.800 -30 Y HE2 6.800 -30 Y C 178.290 -30 Y CA 57.050 -30 Y N 115.140 -31 S H 9.250 -31 S HA 4.280 -31 S C 174.590 -31 S CA 60.850 -31 S N 123.440 -32 Q H 8.130 -32 Q HA 4.140 -32 Q HB2 2.210 -32 Q HB3 1.620 -32 Q HG2 2.510 -32 Q HG3 2.380 -32 Q HE21 7.420 -32 Q HE22 6.770 -32 Q C 174.090 -32 Q CA 56.850 -32 Q N 117.040 -32 Q NE2 111.100 -33 D H 7.520 -33 D HA 4.520 -33 D HB2 3.000 -33 D HB3 1.990 -33 D C 176.490 -33 D CA 56.150 -33 D N 119.440 -34 G H 8.670 -34 G HA2 3.940 -34 G HA3 2.620 -34 G C 172.390 -34 G CA 44.550 -34 G N 112.240 -35 V H 7.360 -35 V HA 4.270 -35 V HB 2.350 -35 V HG1 1.080 -35 V HG2 1.040 -35 V C 174.190 -35 V CA 61.450 -35 V N 117.040 -36 V H 8.140 -36 V HA 3.650 -36 V HB 1.750 -36 V HG1 0.790 -36 V HG2 0.150 -36 V C 176.390 -36 V CA 63.150 -36 V N 121.640 -37 F H 8.140 -37 F HA 4.810 -37 F HB2 2.690 -37 F HB3 2.640 -37 F HD1 6.860 -37 F HD2 6.860 -37 F HE1 6.680 -37 F HE2 6.680 -37 F HZ 7.290 -37 F C 172.490 -37 F CA 55.350 -37 F N 128.640 -38 Q H 8.770 -38 Q HA 3.690 -38 Q HB2 1.980 -38 Q HB3 1.760 -38 Q HG2 2.400 -38 Q HG3 2.270 -38 Q HE21 7.660 -38 Q HE22 6.910 -38 Q C 174.590 -38 Q CA 57.150 -38 Q N 125.940 -38 Q NE2 112.100 -39 N H 5.480 -39 N HA 3.740 -39 N HB2 3.350 -39 N HB3 1.600 -39 N HD21 8.210 -39 N HD22 6.990 -39 N C 177.990 -39 N CA 53.050 -39 N N 113.040 -39 N ND2 112.700 -40 R H 8.390 -40 R HA 3.810 -40 R HB2 1.690 -40 R HB3 1.630 -40 R HG2 1.510 -40 R HG3 1.510 -40 R HD2 3.120 -40 R HD3 3.120 -40 R HE 7.170 -40 R C 178.190 -40 R CA 58.750 -40 R N 117.940 -41 E H 8.180 -41 E HA 4.330 -41 E HB2 2.040 -41 E HB3 2.020 -41 E HG2 2.260 -41 E HG3 2.190 -41 E C 174.590 -41 E CA 56.250 -41 E N 115.940 -42 S H 7.810 -42 S HA 4.090 -42 S HB2 3.910 -42 S HB3 3.700 -42 S C 170.890 -42 S CA 58.750 -42 S N 110.140 -43 V H 7.840 -43 V HA 3.670 -43 V HB 1.880 -43 V HG1 1.080 -43 V HG2 1.080 -43 V C 180.090 -43 V CA 65.150 -43 V N 117.640 -44 L H 7.650 -44 L HA 4.130 -44 L HB2 0.760 -44 L HB3 0.610 -44 L HG 0.230 -44 L HD1 -0.740 -44 L HD2 -0.760 -44 L CA 51.950 -44 L N 117.440 -45 P HA 4.250 -45 P HB2 2.200 -45 P HB3 1.600 -45 P HG2 2.340 -45 P HG3 2.060 -45 P HD2 3.440 -45 P HD3 3.440 -45 P C 179.090 -45 P CA 63.150 -46 T H 8.630 -46 T HA 3.950 -46 T HB 3.930 -46 T HG2 1.180 -46 T C 172.390 -46 T CA 64.650 -46 T N 121.740 -47 Q H 8.700 -47 Q HA 4.720 -47 Q HB2 0.860 -47 Q HB3 0.690 -47 Q HG2 1.800 -47 Q HG3 0.840 -47 Q HE21 7.220 -47 Q HE22 6.110 -47 Q C 175.390 -47 Q CA 53.150 -47 Q N 125.940 -47 Q NE2 107.900 -48 S H 8.960 -48 S HA 4.280 -48 S HB2 3.980 -48 S HB3 3.870 -48 S C 171.690 -48 S CA 58.950 -48 S N 116.940 -49 Y H 8.800 -49 Y HA 4.100 -49 Y HB2 3.140 -49 Y HB3 2.900 -49 Y HD1 7.110 -49 Y HD2 7.110 -49 Y HE1 6.730 -49 Y HE2 6.730 -49 Y C 177.090 -49 Y CA 60.950 -49 Y N 124.040 -50 G H 8.180 -50 G HA2 4.330 -50 G HA3 2.980 -50 G C 168.790 -50 G CA 44.250 -50 G N 117.540 -51 Y H 7.760 -51 Y HA 3.960 -51 Y HB2 2.240 -51 Y HB3 3.030 -51 Y HD1 6.830 -51 Y HD2 7.450 -51 Y C 175.290 -51 Y CA 60.250 -51 Y N 121.640 -52 Y H 8.330 -52 Y HA 6.320 -52 Y HB2 3.450 -52 Y HB3 3.110 -52 Y HD1 7.110 -52 Y HD2 7.450 -52 Y HE1 6.700 -52 Y HE2 6.980 -52 Y HH 10.500 -52 Y C 178.190 -52 Y CA 55.050 -52 Y N 112.340 -53 H H 8.720 -53 H HA 5.240 -53 H HB2 3.070 -53 H HB3 2.590 -53 H HD2 7.290 -53 H HE1 8.510 -53 H C 168.190 -53 H CA 55.550 -53 H N 116.940 -54 E H 8.500 -54 E HA 5.500 -54 E HB2 1.970 -54 E HB3 1.970 -54 E HG2 2.150 -54 E HG3 2.080 -54 E C 170.090 -54 E CA 54.350 -54 E N 117.840 -55 Y H 9.100 -55 Y HA 4.530 -55 Y HB2 2.890 -55 Y HB3 2.590 -55 Y HD1 6.310 -55 Y HD2 7.070 -55 Y HE1 6.120 -55 Y HE2 6.830 -55 Y C 174.290 -55 Y CA 57.350 -55 Y N 117.940 -56 T H 9.540 -56 T HA 3.920 -56 T HB 4.430 -56 T HG2 1.150 -56 T C 172.790 -56 T CA 61.350 -56 T N 120.340 -57 V H 7.590 -57 V HA 4.270 -57 V HB 1.850 -57 V HG1 1.120 -57 V HG2 0.930 -57 V C 170.890 -57 V CA 61.250 -57 V N 128.040 -58 I H 9.060 -58 I HA 3.920 -58 I HB 1.840 -58 I HG12 1.750 -58 I HG13 1.600 -58 I HG2 0.920 -58 I HD1 1.040 -58 I C 176.490 -58 I CA 62.150 -58 I N 129.940 -59 T H 8.860 -59 T HA 4.630 -59 T HB 4.080 -59 T HG2 1.180 -59 T CA 60.050 -59 T N 122.740 -60 P HA 4.280 -60 P HB2 2.330 -60 P HB3 1.940 -60 P HG2 2.000 -60 P HG3 2.000 -60 P HD2 3.930 -60 P HD3 3.770 -60 P C 179.090 -60 P CA 63.550 -61 G H 8.870 -61 G HA2 4.220 -61 G HA3 3.710 -61 G C 171.590 -61 G CA 45.150 -61 G N 112.140 -62 A H 7.750 -62 A HA 4.470 -62 A HB 1.540 -62 A C 180.590 -62 A CA 52.150 -62 A N 122.440 -63 R H 8.940 -63 R HA 4.460 -63 R HB2 2.120 -63 R HB3 1.850 -63 R HG2 1.770 -63 R HG3 1.730 -63 R HD2 3.260 -63 R HD3 3.260 -63 R HE 7.230 -63 R C 174.990 -63 R CA 56.150 -63 R N 119.840 -64 T H 7.370 -64 T HA 4.700 -64 T HB 4.580 -64 T HG2 1.210 -64 T C 170.590 -64 T CA 59.350 -64 T N 108.440 -65 R H 8.420 -65 R HA 3.700 -65 R HB2 1.500 -65 R HB3 0.620 -65 R HG2 1.140 -65 R HG3 1.010 -65 R HD2 2.690 -65 R HD3 2.830 -65 R HE 6.710 -65 R C 181.090 -65 R CA 58.450 -65 R N 116.440 -66 G H 8.360 -66 G HA2 3.930 -66 G HA3 3.900 -66 G C 174.990 -66 G CA 44.950 -66 G N 106.940 -67 T H 9.280 -67 T HA 4.100 -67 T HB 4.290 -67 T HG2 1.010 -67 T C 172.290 -67 T CA 62.350 -67 T N 111.140 -68 R H 8.530 -68 R HA 5.360 -68 R HB2 2.290 -68 R HB3 1.420 -68 R HG2 1.770 -68 R HG3 1.640 -68 R HD2 3.580 -68 R HD3 3.300 -68 R C 180.690 -68 R CA 55.150 -68 R N 121.240 -69 R H 9.200 -69 R HA 5.230 -69 R HB2 1.650 -69 R HB3 1.400 -69 R HG2 1.210 -69 R HG3 1.210 -69 R HD2 3.390 -69 R HD3 2.810 -69 R C 172.990 -69 R CA 53.550 -69 R N 123.340 -70 I H 8.900 -70 I HA 5.370 -70 I HB 1.560 -70 I HG12 1.310 -70 I HG13 0.890 -70 I HG2 0.900 -70 I HD1 1.830 -70 I C 173.090 -70 I CA 59.650 -70 I N 117.940 -71 I H 9.520 -71 I HA 5.660 -71 I HB 1.760 -71 I HG12 0.890 -71 I HG13 0.770 -71 I HG2 0.720 -71 I HD1 0.510 -71 I C 176.990 -71 I CA 56.950 -71 I N 128.540 -72 T H 9.770 -72 T HA 5.430 -72 T HB 4.690 -72 T HG2 1.390 -72 T C 174.890 -72 T CA 59.450 -72 T N 117.440 -73 G H 8.910 -73 G HA2 4.950 -73 G HA3 3.770 -73 G CA 43.450 -73 G N 107.040 -74 E H 4.980 -74 E HA 4.050 -74 E HB2 1.860 -74 E HB3 1.280 -74 E HG2 2.050 -74 E HG3 2.050 -74 E C 177.890 -74 E CA 56.750 -74 E N 114.140 -75 A H 7.910 -75 A HA 4.480 -75 A HB 1.540 -75 A C 178.090 -75 A CA 51.550 -75 A N 120.440 -76 T H 8.310 -76 T HA 3.910 -76 T HB 4.020 -76 T HG2 1.280 -76 T C 174.090 -76 T CA 64.350 -76 T N 116.140 -77 Q H 9.180 -77 Q HA 3.830 -77 Q HB2 2.180 -77 Q HB3 2.180 -77 Q HG2 2.390 -77 Q HG3 2.330 -77 Q HE21 7.340 -77 Q HE22 6.690 -77 Q C 173.890 -77 Q CA 58.150 -77 Q N 119.540 -77 Q NE2 111.500 -78 E H 7.820 -78 E HA 4.020 -78 E HB2 1.460 -78 E HB3 1.460 -78 E HG2 2.730 -78 E HG3 2.190 -78 E C 168.490 -78 E CA 55.150 -78 E N 122.340 -79 D H 6.980 -79 D HA 5.500 -79 D HB2 2.970 -79 D HB3 2.230 -79 D C 167.390 -79 D CA 51.650 -79 D N 123.840 -80 Y H 9.960 -80 Y HA 5.600 -80 Y HB2 2.960 -80 Y HB3 2.780 -80 Y HD1 6.830 -80 Y HD2 6.830 -80 Y HE1 6.880 -80 Y HE2 6.880 -80 Y C 173.590 -80 Y CA 55.550 -80 Y N 119.940 -81 Y H 9.670 -81 Y HA 5.500 -81 Y HB2 2.850 -81 Y HB3 2.660 -81 Y HD1 6.590 -81 Y HD2 6.590 -81 Y HE1 6.900 -81 Y HE2 6.900 -81 Y HH 9.280 -81 Y C 174.090 -81 Y CA 56.750 -81 Y N 121.640 -82 T H 7.950 -82 T HA 4.670 -82 T HB 3.170 -82 T HG2 0.650 -82 T CA 58.050 -82 T N 122.140 -83 G H 8.950 -83 G HA2 4.310 -83 G HA3 3.550 -83 G C 173.690 -83 G CA 44.350 -83 G N 113.240 -84 D H 8.300 -84 D HA 4.680 -84 D HB2 2.930 -84 D HB3 2.320 -84 D C 175.390 -84 D CA 51.650 -84 D N 122.640 -85 H H 8.970 -85 H HA 3.010 -85 H HB2 3.800 -85 H HB3 2.300 -85 H HD2 6.560 -85 H HE1 8.450 -85 H C 170.190 -85 H CA 57.850 -85 H N 118.940 -86 Y H 7.320 -86 Y HA 3.320 -86 Y HB2 3.410 -86 Y HB3 3.410 -86 Y HD1 6.690 -86 Y HD2 6.690 -86 Y HE1 6.390 -86 Y HE2 6.390 -86 Y C 171.090 -86 Y CA 57.550 -86 Y N 106.440 -87 A H 7.150 -87 A HA 4.210 -87 A HB 1.350 -87 A C 180.790 -87 A CA 54.550 -87 A N 122.940 -88 T H 9.430 -88 T HA 4.600 -88 T HB 4.030 -88 T HG2 1.180 -88 T C 169.190 -88 T CA 60.250 -88 T N 111.140 -89 F H 8.730 -89 F HA 5.550 -89 F HB2 2.750 -89 F HB3 2.560 -89 F HD1 6.850 -89 F HD2 6.850 -89 F HE1 6.990 -89 F HE2 6.990 -89 F HZ 6.900 -89 F C 174.690 -89 F CA 56.050 -89 F N 116.940 -90 S H 8.980 -90 S HA 5.110 -90 S HB2 3.780 -90 S HB3 3.510 -90 S C 170.990 -90 S CA 57.850 -90 S N 114.340 -91 L H 8.780 -91 L HA 4.560 -91 L HB2 1.980 -91 L HB3 1.980 -91 L HG 1.550 -91 L HD1 0.920 -91 L HD2 0.790 -91 L C 174.490 -91 L CA 56.850 -91 L N 128.040 -92 I H 8.780 -92 I HA 4.400 -92 I HB 1.820 -92 I HG12 1.900 -92 I HG13 1.900 -92 I HG2 0.710 -92 I HD1 0.820 -92 I C 175.990 -92 I CA 62.050 -92 I N 125.640 -93 D H 9.350 -93 D HA 4.960 -93 D HB2 3.040 -93 D HB3 2.280 -93 D C 177.090 -93 D CA 52.650 -93 D N 129.140 -94 Q H 9.420 -94 Q HA 4.240 -94 Q HB2 1.950 -94 Q HB3 1.840 -94 Q HG2 2.640 -94 Q HG3 2.530 -94 Q HE21 8.190 -94 Q HE22 6.790 -94 Q C 176.090 -94 Q CA 57.950 -94 Q N 123.040 -94 Q NE2 112.600 -95 T H 9.050 -95 T HA 4.480 -95 T HB 4.410 -95 T HG2 1.210 -95 T C 170.590 -95 T CA 62.150 -95 T N 109.940 -96 C H 7.370 -96 C HA 4.880 -96 C HB2 3.470 -96 C HB3 3.410 -96 C CA 56.550 -96 C N 120.940 - -S2 -1 0.764052804182 D -2 0.774933775554 V -3 0.813796041076 S -4 0.863259235935 G -5 0.906305303916 T -6 0.916140538866 V -7 0.901018046043 C -8 0.883451285306 L -9 0.852684387945 S -10 0.837370108508 A -11 0.827710827546 L -12 0.85100991548 P -13 0.882580092199 P -14 0.917911468833 E -15 0.934390636069 A -16 0.936034366002 T -17 0.935110145837 D -18 0.92576450214 T -19 0.918684311401 L -20 0.914449318765 N -21 0.918756048285 L -22 0.922597300218 I -23 0.904501494848 A -24 0.894048165071 S -25 0.884507639925 D -26 0.888059771103 G -27 0.840047304223 P -28 0.81410838439 F -29 0.793138417002 P -30 0.812845260791 Y -31 0.815789812345 S -32 0.830210355526 Q -33 0.841889972229 D -34 0.842158202027 G -35 0.831325625835 V -36 0.824875331904 V -37 0.850979956025 F -38 0.875695192221 Q -39 0.89155382281 N -40 0.872624666121 R -41 0.865426171206 E -42 0.872754652342 S -43 0.889312208693 V -44 0.894575531852 L -45 0.884687034751 P -46 0.875033765658 T -47 0.854739286692 Q -48 0.855794176781 S -49 0.86134985139 Y -50 0.893803049098 G -51 0.910628187511 Y -52 0.933420449151 Y -53 0.929821988503 H -54 0.919258378468 E -55 0.892513892456 Y -56 0.876810194353 T -57 0.856866363844 V -58 0.815936027025 I -59 0.786349607458 T -60 0.773622418237 P -61 0.782390047147 G -62 0.806123448371 A -63 0.837107085876 R -64 0.873626056832 T -65 0.870973928652 R -66 0.852879552473 G -67 0.862675561827 T -68 0.893578736271 R -69 0.929601349386 R -70 0.937352835264 I -71 0.930035615443 I -72 0.91534401617 T -73 0.891634425145 G -74 0.871096094301 E -75 0.853895994747 A -76 0.863838866079 T -77 0.888793254452 Q -78 0.921801013092 E -79 0.936266547543 D -80 0.933898891933 Y -81 0.914724204676 Y -82 0.876939013967 T -83 0.861105524034 G -84 0.874222589499 D -85 0.91195316806 H -86 0.932078532668 Y -87 0.925205156152 A -88 0.916743870731 T -89 0.906210807405 F -90 0.887837615962 S -91 0.851579816764 L -92 0.804481254443 I -93 0.757830694198 D -94 0.715329493588 Q -95 0.683826526219 T -96 0.669444459373 C - -pH -5.50 diff --git a/train_model/shifts/R023_Ribonouclease_T1.tab b/train_model/shifts/R023_Ribonouclease_T1.tab deleted file mode 100644 index 0a813c4..0000000 --- a/train_model/shifts/R023_Ribonouclease_T1.tab +++ /dev/null @@ -1,569 +0,0 @@ -DATA SEQUENCE ACDYTCGSNCYSSSDVSTAQAAGYKLHEDGETVGSNSYPHKYNNYEGFDFSVSSPYYEWPILSSGDVYSGGSPGADRVVFNENNQLAGVITHTGASGNNFVECT - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 A HA 4.06 -1 A CA 51.64 -1 A CB 19.29 -2 C CB 43.59 -3 D CA 57.94 -3 D CB 41.09 -3 D N 127.59 -4 Y HA 4.7 -4 Y CA 57.44 -4 Y CB 42.89 -4 Y N 114.59 -4 Y H 8.42 -5 T HA 5.02 -5 T CA 61.94 -5 T CB 69.29 -5 T N 119.79 -5 T H 9.39 -6 C HA 5.18 -6 C CB 40.89 -6 C N 126.09 -6 C H 8.95 -7 G CA 47.64 -7 G N 116.59 -7 G H 9.33 -8 S HA 4.45 -8 S CA 58.24 -8 S CB 64.09 -8 S N 122.79 -8 S H 8.95 -9 N CA 52.64 -9 N CB 39.09 -9 N N 120.89 -9 N H 8.08 -10 C HA 4.93 -10 C CA 54.84 -10 C CB 45.29 -10 C N 123.49 -10 C H 8.26 -11 Y HA 5.32 -11 Y CA 56.74 -11 Y CB 42.29 -11 Y N 125.59 -11 Y H 9.26 -12 S HA 5.36 -12 S CA 56.44 -12 S CB 67.29 -12 S N 118.99 -12 S H 9.71 -13 S HA 4.27 -13 S CA 62.64 -13 S CB 62.59 -13 S N 118.69 -13 S H 10.3 -14 S HA 4.44 -14 S CA 61.24 -14 S CB 62.69 -14 S N 116.99 -14 S H 8.26 -15 D HA 4.44 -15 D CA 57.74 -15 D CB 41.29 -15 D N 125.39 -15 D H 8.19 -16 V HA 3.45 -16 V CA 66.64 -16 V CB 31.99 -16 V N 120.89 -16 V H 7.97 -17 S HA 4.19 -17 S CA 61.34 -17 S CB 62.99 -17 S N 115.29 -17 S H 8.58 -18 T HA 3.96 -18 T CA 66.84 -18 T CB 68.99 -18 T N 119.59 -18 T H 8.39 -19 A HA 4.36 -19 A CA 55.74 -19 A CB 18.79 -19 A N 123.59 -19 A H 7.68 -20 Q HA 3.41 -20 Q CA 59.54 -20 Q CB 28.89 -20 Q N 117.49 -20 Q H 9.09 -21 A HA 3.88 -21 A CA 54.84 -21 A CB 18.19 -21 A N 118.19 -21 A H 8.01 -22 A HA 4.02 -22 A CA 54.34 -22 A CB 19.29 -22 A N 119.59 -22 A H 7.15 -23 G CA 45.44 -23 G N 104.49 -23 G H 7.34 -24 Y HA 3.34 -24 Y CA 62.64 -24 Y CB 36.89 -24 Y N 122.89 -24 Y H 8.55 -25 K HA 3.81 -25 K CA 58.94 -25 K CB 31.99 -25 K N 118.49 -25 K H 7.37 -26 L HA 3.94 -26 L CA 58.64 -26 L CB 41.29 -26 L N 116.99 -26 L H 6.79 -27 H HA 4.33 -27 H CA 58.74 -27 H N 115.39 -27 H H 7.7 -28 E HA 3.52 -28 E CA 58.74 -28 E CB 29.49 -28 E N 120.09 -28 E H 8.52 -29 D HA 4.58 -29 D CA 54.54 -29 D CB 40.69 -29 D N 117.09 -29 D H 7.77 -30 G CA 46.24 -30 G N 109.09 -30 G H 7.72 -31 E HA 4.71 -31 E CA 54.74 -31 E CB 34.09 -31 E N 119.19 -31 E H 8.04 -32 T HA 5.34 -32 T CA 59.74 -32 T CB 73.69 -32 T N 108.19 -32 T H 8.06 -33 V HA 4.84 -33 V CA 60.64 -33 V CB 36.79 -33 V N 114.29 -33 V H 9.74 -34 G CA 44.24 -34 G N 108.69 -34 G H 8.65 -35 S CA 61.24 -36 N CA 52.54 -36 N CB 38.99 -36 N N 121.89 -37 S CA 58.84 -37 S CB 61.39 -37 S N 111.19 -38 Y HA 4.8 -38 Y CA 56.94 -38 Y CB 40.69 -38 Y N 120.29 -38 Y H 8.81 -39 P HA 5.64 -39 P CA 62.64 -39 P CB 35.79 -39 P N 132.09 -40 H HA 5.36 -40 H CA 53.34 -40 H CB 31.99 -40 H N 113.69 -40 H H 8.1 -41 K HA 4.23 -41 K CA 58.04 -41 K CB 32.99 -41 K N 124.79 -41 K H 9.23 -42 Y HA 5.0 -42 Y CA 55.84 -42 Y CB 40.39 -42 Y N 127.19 -42 Y H 8.77 -43 N HA 4.24 -43 N CA 54.04 -43 N CB 38.59 -43 N N 124.69 -43 N H 8.55 -44 N CA 53.14 -44 N CB 36.89 -44 N N 113.49 -45 Y CA 59.24 -45 Y CB 36.89 -45 Y N 120.79 -46 E HA 3.64 -46 E CA 59.44 -46 E CB 28.69 -46 E N 117.69 -46 E H 8.97 -47 G CA 46.04 -47 G N 106.49 -47 G H 7.31 -48 F HA 4.29 -48 F CA 57.44 -48 F CB 37.79 -48 F N 120.69 -48 F H 8.42 -49 D HA 4.72 -49 D CA 52.74 -49 D CB 39.79 -49 D N 123.19 -49 D H 8.77 -50 F HA 5.09 -50 F CA 54.74 -50 F CB 39.89 -50 F N 121.69 -50 F H 7.67 -51 S HA 4.52 -51 S CA 59.24 -51 S CB 63.79 -51 S N 116.19 -51 S H 9.24 -52 V HA 4.73 -52 V CA 58.54 -52 V CB 34.19 -52 V N 110.89 -52 V H 6.98 -53 S HA 4.42 -53 S CA 59.24 -53 S CB 64.39 -53 S N 118.69 -53 S H 8.92 -54 S HA 2.96 -54 S CA 57.14 -54 S CB 62.19 -54 S N 118.49 -54 S H 7.98 -55 P HA 4.17 -55 P CA 61.94 -55 P N 134.49 -56 Y HA 5.1 -56 Y CA 54.44 -56 Y CB 42.09 -56 Y N 116.59 -56 Y H 8.09 -57 Y HA 4.7 -57 Y CA 57.04 -57 Y CB 41.99 -57 Y N 117.79 -57 Y H 8.85 -58 E HA 5.05 -58 E CA 53.94 -58 E CB 33.19 -58 E N 116.59 -58 E H 8.88 -59 W HA 5.32 -59 W CA 52.84 -59 W CB 35.19 -59 W N 123.29 -59 W H 8.48 -60 P HA 4.24 -60 P CA 63.14 -60 P CB 31.79 -60 P N 140.39 -61 I HA 4.27 -61 I CA 58.44 -61 I CB 41.39 -61 I N 120.19 -61 I H 7.18 -62 L HA 4.85 -62 L CA 53.14 -62 L CB 43.09 -62 L N 124.39 -62 L H 8.23 -63 S HA 4.33 -63 S CA 60.54 -63 S CB 62.89 -63 S N 119.99 -63 S H 9.0 -64 S HA 4.33 -64 S CA 58.44 -64 S CB 64.19 -64 S N 113.49 -64 S H 7.7 -65 G CA 45.14 -65 G N 109.39 -65 G H 7.95 -66 D HA 4.67 -66 D CA 53.64 -66 D CB 41.69 -66 D N 119.19 -66 D H 7.55 -67 V HA 4.0 -67 V CA 62.44 -67 V CB 32.99 -67 V N 120.39 -67 V H 8.52 -68 Y HA 3.99 -68 Y CA 61.14 -68 Y CB 37.49 -68 Y N 128.49 -68 Y H 9.24 -69 S HA 4.44 -69 S CA 56.74 -69 S CB 64.29 -69 S N 117.89 -69 S H 8.2 -70 G CA 44.64 -70 G N 105.09 -71 G CA 43.84 -72 S CA 56.84 -72 S CB 63.19 -73 P CA 63.64 -73 P CB 32.49 -73 P N 138.69 -74 G CA 45.44 -74 G N 105.89 -75 A HA 4.55 -75 A CA 53.74 -75 A CB 21.69 -75 A N 124.39 -75 A H 8.65 -76 D HA 5.47 -76 D CA 54.44 -76 D CB 42.69 -76 D N 117.89 -76 D H 8.77 -77 R HA 4.91 -77 R CA 53.24 -77 R CB 32.69 -77 R N 121.19 -77 R H 9.56 -78 V HA 4.44 -78 V CA 60.54 -78 V CB 34.19 -78 V N 116.09 -78 V H 9.02 -79 V HA 5.17 -79 V CA 59.44 -79 V CB 32.49 -79 V N 123.09 -79 V H 8.25 -80 F HA 5.72 -80 F CA 53.94 -80 F CB 43.29 -80 F N 122.89 -80 F H 8.21 -81 N HA 6.13 -81 N CA 50.34 -81 N CB 42.19 -81 N N 120.59 -81 N H 8.59 -82 E HA 4.22 -82 E CA 58.44 -82 E CB 31.49 -82 E N 115.69 -82 E H 7.69 -83 N HA 4.98 -83 N CA 52.04 -83 N CB 39.19 -83 N N 114.19 -83 N H 7.36 -84 N HA 3.78 -84 N CA 53.24 -84 N CB 35.29 -84 N N 115.39 -84 N H 8.24 -85 Q HA 4.42 -85 Q CA 53.74 -85 Q CB 30.39 -85 Q N 113.59 -85 Q H 7.95 -86 L HA 4.0 -86 L CA 55.54 -86 L CB 41.79 -86 L N 123.99 -86 L H 8.42 -87 A HA 4.23 -87 A CA 51.94 -87 A CB 18.39 -87 A N 130.39 -87 A H 9.1 -88 G CA 44.74 -88 G N 100.49 -88 G H 7.09 -89 V HA 4.58 -89 V CA 61.64 -89 V CB 34.29 -89 V N 120.69 -89 V H 8.05 -90 I HA 5.03 -90 I CA 59.74 -90 I CB 42.49 -90 I N 118.89 -90 I H 8.76 -91 T HA 5.82 -91 T CA 59.44 -91 T CB 69.39 -91 T N 112.29 -91 T H 9.45 -92 H HA 4.96 -92 H CA 56.14 -92 H CB 29.69 -92 H N 123.79 -92 H H 9.28 -93 T HA 3.98 -93 T CA 64.94 -93 T CB 67.49 -93 T N 123.29 -93 T H 9.36 -94 G CA 44.94 -94 G N 114.39 -94 G H 8.8 -95 A HA 4.54 -95 A CA 50.64 -95 A CB 21.69 -95 A N 122.89 -95 A H 7.9 -96 S HA 4.59 -96 S CA 57.44 -96 S CB 64.49 -96 S N 114.69 -96 S H 8.37 -97 G CA 46.64 -97 G N 110.99 -97 G H 8.54 -98 N CA 52.44 -98 N CB 38.79 -99 N CA 53.54 -99 N CB 40.29 -99 N N 117.19 -100 F HA 5.22 -100 F CA 57.84 -100 F CB 44.39 -100 F N 118.79 -100 F H 8.91 -101 V HA 4.87 -101 V CA 60.34 -101 V CB 35.79 -101 V N 112.89 -101 V H 9.38 -102 E HA 4.16 -102 E CA 57.54 -102 E CB 30.19 -102 E N 120.29 -102 E H 8.74 -103 C HA 4.92 -103 C CA 58.24 -103 C CB 45.89 -103 C N 121.09 -103 C H 8.61 -104 T HA 4.36 -104 T CA 63.14 -104 T CB 70.99 -104 T N 119.29 -104 T H 8.4 - -S2 -1 0.854695409931 A -2 0.853073094233 C -3 0.859947369548 D -4 0.870224112136 Y -5 0.889056754948 T -6 0.892540386862 C -7 0.866106566935 G -8 0.854531612972 S -9 0.858798662882 N -10 0.900680962814 C -11 0.9157116012 Y -12 0.911143735217 S -13 0.89887367933 S -14 0.894736692252 S -15 0.901896775483 D -16 0.907851787948 V -17 0.90567814445 S -18 0.905732385133 T -19 0.901146289945 A -20 0.902078178657 Q -21 0.883487195024 A -22 0.884668270851 A -23 0.890495338804 G -24 0.913787112958 Y -25 0.913742239382 K -26 0.911437279646 L -27 0.899199116265 H -28 0.882837245657 E -29 0.846038567258 D -30 0.838367120673 G -31 0.855093296315 E -32 0.896128125489 T -33 0.911881955844 V -34 0.889752155704 G -35 0.851310224927 S -36 0.767333451276 N -37 0.767928956424 S -38 0.791513300531 Y -39 0.875561745882 P -40 0.88124864508 H -41 0.856536262243 K -42 0.840683173995 Y -43 0.820906899746 N -44 0.83803098691 N -45 0.846922046951 Y -46 0.864339057712 E -47 0.800418431661 G -48 0.772184283784 F -49 0.74498846735 D -50 0.806164661514 F -51 0.829942478612 S -52 0.880287777785 V -53 0.861994276857 S -54 0.881662857445 S -55 0.874305854326 P -56 0.899754263597 Y -57 0.900025067489 Y -58 0.899368532248 E -59 0.877493995369 W -60 0.847195436643 P -61 0.839432232413 I -62 0.825084318956 L -63 0.78137077997 S -64 0.7119639505 S -65 0.629802816332 G -66 0.65393943098 D -67 0.696914138322 V -68 0.79849671012 Y -69 0.761524221101 S -70 0.702703646383 G -71 0.643633326585 G -72 0.625485672984 NONE -73 0.637774030964 P -74 0.691624983012 G -75 0.767587205148 A -76 0.852028393118 D -77 0.891241437411 R -78 0.909168962548 V -79 0.925595879291 V -80 0.932948863235 F -81 0.922635255407 N -82 0.893224087007 E -83 0.872690340144 N -84 0.853271721248 N -85 0.82007193015 Q -86 0.770733566276 L -87 0.755395908086 A -88 0.786400641108 G -89 0.853072027969 V -90 0.896792297932 I -91 0.911521013079 T -92 0.885684727623 H -93 0.872395033187 T -94 0.821011618486 G -95 0.779556850439 A -96 0.720047640905 S -97 0.716335258782 G -98 0.743357355767 N -99 0.813396800848 N -100 0.862365540533 F -101 0.89202978794 V -102 0.868017967455 E -103 0.841557325155 C -104 0.816041813189 T - -pH -5.00 diff --git a/train_model/shifts/R024_maxacal.tab b/train_model/shifts/R024_maxacal.tab deleted file mode 100644 index a0f430f..0000000 --- a/train_model/shifts/R024_maxacal.tab +++ /dev/null @@ -1,1216 +0,0 @@ -DATA SEQUENCE QSVPWGISRVQAPAAHNRGLTGSGVKVAVLDTGISTHPDLNIRGGASFVGTQDGNGHGTHVAGTIAALNNSIGVLGVAPNAELYAVKVLGASGSSVSSIAQGLEWAGNNGMHVANLSLGATLEQAVNSATSRGVLVVAASGNSGAGSISYPARYANAMAVGATDQNNRASFSQYGAGLDIVAPGVNVQSTYPGSTYASLNGTSMATPHVAGAAALVKQKNPSWSNVQIRNHLKNTATSLSTNLYGSGLVNAEAA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -2 Q HA 4.09 -2 Q CA 53.24 -2 Q CB 30.91 -2 Q C 173.22 -2 Q N 124.05 -3 S HA 4.62 -3 S CA 56.58 -3 S CB 64.88 -3 S C 172.14 -3 S N 123.1 -4 V HA 4.32 -4 V CA 60.11 -4 V CB 31.92 -4 V C 174.75 -4 V N 122.73 -5 P HA 4.54 -5 P CA 61.48 -5 P CB 31.33 -5 P C 176.48 -6 W HA 4.53 -6 W CA 60.55 -6 W CB 27.07 -6 W C 179.03 -6 W N 123.06 -7 G CA 45.05 -7 G C 173.48 -7 G N 117.6 -8 I HA 3.8 -8 I CA 61.61 -8 I CB 34.96 -8 I C 179.33 -8 I N 121.35 -9 S HA 4.11 -9 S CA 60.04 -9 S CB 60.75 -9 S C 177.55 -9 S N 115.4 -10 R HA 4.43 -10 R CA 56.57 -10 R CB 28.28 -10 R C 179.02 -10 R N 125.13 -11 V HA 4.55 -11 V CA 61.29 -11 V CB 30.98 -11 V C 173.44 -11 V N 109.24 -12 Q HA 4.07 -12 Q CA 56.66 -12 Q CB 26.39 -12 Q C 174.69 -12 Q N 113.65 -13 A HA 3.9 -13 A CA 57.19 -13 A CB 19.69 -13 A C 176.81 -13 A N 114.94 -14 P HA 3.89 -14 P CA 65.79 -14 P CB 30.36 -14 P C 177.52 -15 A HA 4.1 -15 A CA 54.57 -15 A CB 18.22 -15 A C 181.21 -15 A N 117.96 -16 A HA 4.14 -16 A CA 54.84 -16 A CB 18.66 -16 A C 180.6 -16 A N 119.91 -17 H HA 4.66 -17 H CA 57.18 -17 H CB 30.63 -17 H C 181.52 -17 H N 120.73 -18 N HA 4.59 -18 N CA 55.14 -18 N CB 38.05 -18 N C 176.62 -18 N N 117.9 -19 R HA 4.51 -19 R CA 56.15 -19 R CB 30.49 -19 R C 175.97 -19 R N 117.82 -20 G CA 44.92 -20 G C 174.3 -20 G N 106.83 -21 L HA 4.74 -21 L CA 53.45 -21 L CB 41.47 -21 L C 173.92 -21 L N 122.74 -22 T HA 4.33 -22 T CA 60.91 -22 T CB 71.2 -22 T C 175.26 -22 T N 108.65 -23 G CA 44.5 -23 G C 170.77 -23 G N 111.12 -24 S HA 3.97 -24 S CA 59.18 -24 S CB 62.89 -24 S C 175.48 -24 S N 112.39 -25 G CA 43.68 -25 G C 172.09 -25 G N 115.23 -26 V HA 4.55 -26 V CA 61.73 -26 V CB 31.98 -26 V C 175.05 -26 V N 122.51 -27 K HA 5.09 -27 K CA 56.94 -27 K CB 33.63 -27 K C 176.3 -27 K N 131.14 -28 V HA 4.9 -28 V CA 60.54 -28 V CB 33.73 -28 V C 173.52 -28 V N 125.91 -29 A HA 5.36 -29 A CA 49.63 -29 A CB 20.41 -29 A C 176.1 -29 A N 127.89 -30 V HA 4.24 -30 V CA 62.49 -30 V CB 31.93 -30 V C 175.03 -30 V N 124.09 -31 L HA 5.82 -31 L CA 56.14 -31 L CB 40.35 -31 L C 174.72 -31 L N 134.47 -32 D HA 4.59 -32 D CA 54.53 -32 D CB 46.68 -32 D C 177.34 -32 D N 129.34 -33 T HA 5.07 -33 T CA 63.13 -33 T CB 69.18 -33 T C 173.16 -33 T N 118.87 -34 G CA 43.33 -34 G C 172.58 -34 G N 106.97 -35 I HA 4.01 -35 I CA 61.91 -35 I CB 42.32 -35 I C 174.86 -35 I N 111.92 -36 S HA 4.65 -36 S CA 58.91 -36 S CB 64.01 -36 S C 172.49 -36 S N 125.6 -37 T HA 3.94 -37 T CA 63.86 -37 T CB 69.3 -37 T C 174.76 -37 T N 115.59 -38 H HA 4.66 -38 H CA 55.44 -38 H CB 34.83 -38 H C 173.44 -38 H N 128.51 -39 P HA 4.41 -39 P CA 64.55 -39 P CB 31.79 -39 P C 176.47 -40 D HA 5.58 -40 D CA 51.74 -40 D CB 43.36 -40 D C 175.59 -40 D N 123.56 -41 L HA 4.79 -41 L CA 53.44 -41 L CB 47.97 -41 L C 176.76 -41 L N 116.01 -42 N HA 4.95 -42 N CA 51.99 -42 N CB 40.05 -42 N C 173.7 -42 N N 121.09 -43 I HA 3.96 -43 I CA 61.72 -43 I CB 39.32 -43 I C 176.93 -43 I N 125.98 -44 R HA 4.13 -44 R CA 55.34 -44 R CB 29.44 -44 R C 176.33 -44 R N 125.66 -45 G CA 44.85 -45 G C 171.44 -45 G N 104.15 -46 G CA 45.25 -46 G C 170.95 -46 G N 107.13 -47 A HA 4.07 -47 A CA 51.24 -47 A CB 21.85 -47 A C 174.76 -47 A N 119.84 -48 S HA 4.8 -48 S CA 54.88 -48 S CB 64.06 -48 S C 174.27 -48 S N 111.27 -49 F HA 4.62 -49 F CA 57.38 -49 F CB 39.55 -49 F C 174.59 -49 F N 124.83 -50 V HA 4.28 -50 V CA 59.59 -50 V CB 33.01 -50 V C 174.34 -50 V N 123.35 -52 G CA 44.89 -52 G C 174.01 -56 T HA 3.94 -56 T CA 62.74 -56 T CB 67.82 -56 T C 173.7 -56 T N 111.19 -57 Q HA 3.95 -57 Q CA 56.15 -57 Q CB 28.34 -57 Q C 174.76 -57 Q N 118.56 -58 D HA 4.93 -58 D CA 52.46 -58 D CB 41.71 -58 D C 176.02 -58 D N 120.86 -59 G CA 45.02 -59 G C 172.81 -59 G N 115.34 -60 N HA 4.79 -60 N CA 55.45 -60 N CB 42.63 -60 N C 174.33 -60 N N 119.99 -61 G CA 46.61 -61 G C 173.72 -61 G N 111.77 -62 H HA 3.84 -62 H CA 61.99 -62 H CB 28.9 -62 H C 175.98 -62 H N 121.01 -63 G CA 47.98 -63 G C 176.11 -63 G N 106.67 -64 T HA 3.74 -64 T CA 67.53 -64 T CB 68.7 -64 T C 175.76 -64 T N 118.17 -65 H HA 4.85 -65 H CA 60.76 -65 H CB 31.86 -65 H C 179.74 -65 H N 128.36 -66 V HA 4.17 -66 V CA 65.57 -66 V CB 32.41 -66 V C 178.93 -66 V N 122.13 -67 A HA 3.74 -67 A CA 55.17 -67 A CB 19.55 -67 A C 179.99 -67 A N 117.88 -68 G CA 46.52 -68 G C 178.7 -68 G N 103.42 -69 T HA 3.98 -69 T CA 66.81 -69 T C 174.86 -69 T N 123.8 -70 I HA 3.33 -70 I CA 66.41 -70 I CB 37.64 -70 I C 178.14 -70 I N 116.7 -71 A HA 4.45 -71 A CA 52.5 -71 A CB 21.44 -71 A C 175.23 -71 A N 115.53 -72 A HA 4.64 -72 A CA 53.72 -72 A CB 18.56 -72 A C 179.42 -72 A N 119.88 -73 L HA 3.91 -73 L CA 54.97 -73 L CB 43.04 -73 L C 178.31 -73 L N 120.1 -74 N HA 4.97 -74 N CA 52.34 -74 N CB 36.93 -74 N C 172.75 -74 N N 121.35 -75 N HA 4.6 -75 N CA 52.49 -75 N CB 35.86 -75 N C 174.12 -75 N N 130.39 -76 S HA 4.72 -76 S CA 57.43 -76 S CB 63.49 -76 S C 173.67 -76 S N 110.92 -77 I HA 4.7 -77 I CA 59.02 -77 I CB 44.28 -77 I C 178.1 -77 I N 110.88 -78 G CA 50.1 -78 G C 176.36 -78 G N 111.15 -79 V HA 5.66 -79 V CA 58.66 -79 V CB 33.41 -79 V C 173.41 -79 V N 117.42 -80 L HA 4.36 -80 L CA 54.39 -80 L CB 45.64 -80 L C 175.57 -80 L N 121.41 -81 G CA 44.55 -81 G C 171.8 -81 G N 117.13 -82 V HA 3.49 -82 V CA 66.72 -82 V CB 33.93 -82 V C 176.59 -82 V N 116.64 -83 A HA 4.66 -83 A CA 48.88 -83 A CB 19.66 -83 A C 173.71 -83 A N 121.24 -84 P HA 3.91 -84 P CA 64.58 -84 P CB 32.75 -84 P C 176.97 -85 N HA 5.12 -85 N CA 51.89 -85 N CB 38.37 -85 N C 174.12 -85 N N 113.5 -86 A HA 4.57 -86 A CA 52.53 -86 A CB 17.82 -86 A C 177.56 -86 A N 121.83 -87 E HA 4.25 -87 E CA 55.44 -87 E CB 30.28 -87 E C 174.01 -87 E N 121.3 -88 L HA 4.86 -88 L CA 54.55 -88 L CB 44.95 -88 L C 175.78 -88 L N 126.25 -89 Y HA 4.8 -89 Y CA 56.62 -89 Y CB 40.52 -89 Y C 174.66 -89 Y N 121.03 -90 A HA 4.22 -90 A CA 51.14 -90 A CB 20.26 -90 A C 173.49 -90 A N 127.39 -91 V HA 4.61 -91 V CA 60.14 -91 V CB 30.83 -91 V C 174.95 -91 V N 125.0 -92 K HA 4.6 -92 K CA 56.64 -92 K CB 32.28 -92 K C 175.44 -92 K N 128.17 -93 V HA 4.4 -93 V CA 59.93 -93 V CB 32.34 -93 V C 172.37 -93 V N 119.19 -94 L HA 4.4 -94 L CA 51.91 -94 L CB 44.65 -94 L C 175.37 -94 L N 121.7 -95 G CA 43.66 -95 G C 175.28 -95 G N 104.11 -96 A HA 4.09 -96 A CA 54.99 -96 A CB 17.79 -96 A C 180.06 -96 A N 123.36 -97 S HA 4.37 -97 S CA 60.36 -97 S CB 65.04 -97 S C 177.9 -97 S N 108.59 -98 G CA 44.65 -98 G C 172.79 -98 G N 110.57 -99 S HA 4.81 -99 S CA 56.95 -99 S CB 65.15 -99 S C 173.54 -99 S N 113.71 -101 S HA 4.84 -101 S CA 56.16 -101 S CB 65.69 -101 S C 175.17 -101 S N 115.82 -102 V HA 3.69 -102 V CA 66.72 -102 V CB 31.21 -102 V C 177.53 -102 V N 120.5 -103 S HA 4.11 -103 S CA 61.54 -103 S CB 62.37 -103 S C 177.2 -103 S N 112.57 -104 S HA 4.26 -104 S CA 62.82 -104 S CB 63.22 -104 S C 176.0 -104 S N 118.57 -105 I HA 3.32 -105 I CA 66.1 -105 I CB 38.07 -105 I C 177.72 -105 I N 121.49 -106 A HA 3.75 -106 A CA 55.45 -106 A CB 18.19 -106 A C 179.95 -106 A N 120.57 -107 Q HA 3.68 -107 Q CA 59.07 -107 Q CB 28.68 -107 Q C 179.65 -107 Q N 116.66 -108 G CA 47.5 -108 G C 175.49 -108 G N 107.88 -109 L HA 3.89 -109 L CA 57.92 -109 L CB 42.08 -109 L C 179.04 -109 L N 124.45 -110 E HA 4.03 -110 E CA 59.0 -110 E CB 28.68 -110 E C 179.42 -110 E N 120.7 -111 W HA 3.96 -111 W CA 62.3 -111 W CB 29.27 -111 W C 180.08 -111 W N 120.51 -112 A HA 3.84 -112 A CA 55.0 -112 A CB 16.32 -112 A C 178.88 -112 A N 121.12 -113 G CA 46.66 -113 G C 175.64 -113 G N 102.98 -114 N HA 4.46 -114 N CA 54.56 -114 N CB 38.2 -114 N C 176.37 -114 N N 119.67 -115 N HA 4.34 -115 N CA 53.13 -115 N CB 38.33 -115 N C 173.79 -115 N N 114.42 -116 G CA 46.96 -116 G C 175.01 -116 G N 106.4 -117 M HA 4.06 -117 M CA 53.44 -117 M CB 33.47 -117 M C 175.78 -117 M N 112.54 -118 H HA 4.8 -118 H CA 58.94 -118 H CB 32.96 -118 H C 177.77 -118 H N 119.43 -119 V HA 4.97 -119 V CA 60.1 -119 V CB 36.79 -119 V C 173.24 -119 V N 118.94 -120 A HA 5.43 -120 A CA 49.54 -120 A CB 20.7 -120 A C 173.35 -120 A N 128.17 -121 N HA 4.79 -121 N CA 53.85 -121 N CB 43.28 -121 N C 173.8 -121 N N 122.82 -122 L HA 4.99 -122 L CA 55.04 -122 L CB 42.0 -122 L C 175.7 -122 L N 131.44 -123 S HA 4.65 -123 S CA 58.26 -123 S CB 59.84 -123 S C 172.74 -123 S N 129.34 -124 L HA 4.6 -124 L CA 53.6 -124 L CB 42.71 -124 L C 174.43 -124 L N 114.42 -125 G CA 45.68 -125 G C 171.62 -125 G N 105.95 -131 A HA 4.22 -131 A CA 55.37 -131 A CB 17.73 -131 A C 180.07 -131 A N 133.32 -132 T HA 3.85 -132 T CA 65.97 -132 T CB 68.76 -132 T C 176.66 -132 T N 113.67 -133 L HA 4.03 -133 L CA 57.18 -133 L CB 42.39 -133 L C 177.37 -133 L N 121.47 -134 E HA 2.75 -134 E CA 60.23 -134 E CB 29.01 -134 E C 178.2 -134 E N 121.07 -135 Q HA 3.95 -135 Q CA 58.59 -135 Q CB 27.76 -135 Q C 178.72 -135 Q N 115.56 -136 A HA 4.32 -136 A CA 54.75 -136 A CB 19.22 -136 A C 180.41 -136 A N 122.29 -137 V HA 3.45 -137 V CA 67.08 -137 V CB 31.4 -137 V C 179.41 -137 V N 119.77 -138 N HA 4.39 -138 N CA 55.98 -138 N CB 36.35 -138 N C 178.25 -138 N N 122.79 -139 S HA 4.21 -139 S CA 61.02 -139 S CB 62.52 -139 S C 177.64 -139 S N 119.53 -140 A HA 3.96 -140 A CA 55.59 -140 A CB 16.54 -140 A C 180.18 -140 A N 122.46 -141 T HA 4.38 -141 T CA 66.84 -141 T CB 68.15 -141 T C 179.03 -141 T N 115.15 -142 S HA 4.39 -142 S CA 61.59 -142 S CB 62.57 -142 S C 175.62 -142 S N 120.39 -143 R HA 4.43 -143 R CA 55.7 -143 R CB 29.64 -143 R C 176.31 -143 R N 119.53 -144 G CA 45.43 -144 G C 174.42 -144 G N 106.03 -145 V HA 3.7 -145 V CA 62.25 -145 V CB 32.63 -145 V C 177.26 -145 V N 121.34 -146 L HA 4.78 -146 L CA 54.13 -146 L CB 41.25 -146 L C 173.79 -146 L N 129.17 -147 V HA 4.23 -147 V CA 63.0 -147 V CB 31.36 -147 V C 173.59 -147 V N 131.95 -148 V HA 4.63 -148 V CA 61.44 -148 V CB 33.32 -148 V C 173.17 -148 V N 129.03 -149 A HA 5.59 -149 A CA 49.84 -149 A CB 23.52 -149 A C 174.39 -149 A N 128.76 -150 A HA 4.61 -150 A CA 51.75 -150 A CB 20.93 -150 A C 179.11 -150 A N 123.37 -151 S HA 3.85 -151 S CA 61.83 -151 S CB 62.56 -151 S C 174.94 -151 S N 115.22 -152 G CA 44.46 -152 G C 172.98 -152 G N 109.54 -153 N HA 6.18 -153 N CA 52.28 -153 N CB 38.81 -153 N C 178.47 -153 N N 114.5 -154 S HA 4.5 -154 S CA 59.66 -154 S CB 64.78 -154 S C 176.83 -154 S N 118.56 -155 G CA 45.28 -155 G C 171.83 -155 G N 109.87 -156 A HA 4.25 -156 A CA 51.69 -156 A CB 20.81 -156 A C 175.74 -156 A N 121.41 -157 G CA 45.58 -157 G C 176.2 -157 G N 106.14 -158 S HA 4.57 -158 S CA 57.91 -158 S CB 65.17 -158 S C 173.7 -158 S N 114.1 -159 I HA 4.23 -159 I CA 60.6 -159 I CB 39.58 -159 I C 175.75 -159 I N 117.21 -160 S HA 4.21 -160 S CA 59.36 -160 S CB 64.08 -160 S C 171.89 -160 S N 118.48 -161 Y HA 4.01 -161 Y CA 57.59 -161 Y CB 37.9 -161 Y C 175.17 -161 Y N 117.2 -162 P HA 4.49 -162 P CA 62.67 -162 P CB 35.23 -162 P C 174.76 -163 A HA 3.64 -163 A CA 56.33 -163 A CB 16.45 -163 A C 177.01 -163 A N 128.73 -164 R HA 3.45 -164 R CA 56.47 -164 R CB 29.69 -164 R C 178.08 -164 R N 113.76 -165 Y HA 4.8 -165 Y CA 58.13 -165 Y CB 36.0 -165 Y C 179.44 -165 Y N 117.96 -166 A HA 4.22 -166 A CA 55.57 -166 A CB 18.47 -166 A C 180.55 -166 A N 127.54 -167 N HA 4.76 -167 N CA 53.88 -167 N CB 37.95 -167 N C 172.55 -167 N N 111.63 -168 A HA 4.73 -168 A CA 50.15 -168 A CB 20.77 -168 A C 175.81 -168 A N 120.85 -169 M HA 4.62 -169 M CA 55.52 -169 M CB 34.16 -169 M C 173.72 -169 M N 124.61 -170 A HA 5.01 -170 A CA 51.14 -170 A CB 23.45 -170 A C 177.71 -170 A N 131.57 -171 V HA 4.94 -171 V CA 61.48 -171 V CB 33.15 -171 V C 176.15 -171 V N 122.98 -172 G CA 43.12 -172 G C 171.9 -172 G N 114.85 -173 A HA 6.07 -173 A CA 49.03 -173 A C 177.15 -173 A N 118.46 -174 T HA 5.09 -174 T CA 59.07 -174 T CB 70.88 -174 T C 175.77 -174 T N 110.08 -175 D HA 4.94 -175 D CA 51.23 -175 D CB 42.59 -175 D C 179.5 -175 D N 118.0 -176 Q HA 3.35 -176 Q CA 58.82 -176 Q CB 26.94 -176 Q C 177.37 -176 Q N 118.04 -178 N HA 4.11 -178 N CA 54.58 -178 N CB 35.98 -178 N C 172.54 -178 N N 110.9 -179 N HA 5.15 -179 N CA 51.48 -179 N CB 39.74 -179 N C 175.79 -179 N N 114.45 -180 R HA 3.99 -180 R CA 56.88 -180 R CB 29.69 -180 R C 176.68 -180 R N 122.71 -181 A HA 3.97 -181 A CA 51.61 -181 A CB 17.88 -181 A C 179.95 -181 A N 133.08 -182 S HA 3.74 -182 S CA 61.93 -182 S CB 62.05 -182 S C 175.16 -182 S N 118.28 -183 F HA 4.33 -183 F CA 55.44 -183 F CB 38.57 -183 F C 176.5 -183 F N 111.9 -184 S HA 4.38 -184 S CA 58.79 -184 S CB 63.0 -184 S C 176.01 -184 S N 117.04 -185 Q HA 4.6 -185 Q CA 57.96 -185 Q CB 28.93 -185 Q C 176.43 -185 Q N 130.1 -186 Y HA 4.7 -186 Y CA 54.91 -186 Y CB 38.07 -186 Y C 169.83 -186 Y N 121.44 -187 G CA 42.28 -187 G C 174.84 -187 G N 101.93 -188 A HA 4.03 -188 A CA 53.7 -188 A CB 17.89 -188 A C 178.53 -188 A N 123.31 -189 G CA 44.27 -189 G C 174.22 -189 G N 109.83 -190 L HA 3.86 -190 L CA 56.14 -190 L CB 42.92 -190 L C 176.72 -190 L N 121.15 -191 D HA 5.03 -191 D CA 57.8 -191 D CB 44.53 -191 D C 177.15 -191 D N 123.7 -192 I HA 4.92 -192 I CA 61.39 -192 I CB 43.03 -192 I C 171.04 -192 I N 121.74 -193 V HA 5.33 -193 V CA 59.21 -193 V CB 37.28 -193 V C 173.72 -193 V N 113.89 -194 A HA 4.49 -194 A CA 49.66 -194 A CB 21.42 -194 A C 172.34 -194 A N 119.83 -195 P HA 4.16 -195 P CA 63.66 -195 P CB 31.74 -195 P C 176.11 -196 G CA 45.64 -196 G C 172.32 -196 G N 102.96 -197 V HA 4.93 -197 V CA 60.32 -197 V CB 35.93 -197 V C 174.22 -197 V N 116.89 -198 N HA 4.17 -198 N CA 53.73 -198 N CB 36.76 -198 N C 174.75 -198 N N 123.34 -199 V HA 4.21 -199 V CA 62.55 -199 V CB 32.28 -199 V C 175.16 -199 V N 120.83 -200 Q HA 4.97 -200 Q CA 55.24 -200 Q CB 29.27 -200 Q C 174.66 -200 Q N 132.04 -201 S HA 4.31 -201 S CA 54.49 -201 S C 174.56 -201 S N 117.67 -202 T HA 3.69 -202 T CA 61.56 -202 T CB 69.92 -202 T C 172.15 -202 T N 111.45 -203 Y HA 4.9 -203 Y CA 56.09 -203 Y CB 44.51 -203 Y C 172.77 -203 Y N 122.79 -204 P HA 4.32 -204 P CA 63.58 -204 P CB 31.64 -204 P C 175.28 -205 G CA 45.39 -205 G C 176.07 -205 G N 108.76 -206 S HA 2.95 -206 S CA 58.01 -206 S CB 60.76 -206 S C 173.4 -206 S N 110.9 -207 T HA 4.82 -207 T CA 57.92 -207 T CB 70.88 -207 T C 172.43 -207 T N 110.85 -208 Y HA 5.3 -208 Y CA 56.87 -208 Y CB 41.78 -208 Y C 174.24 -208 Y N 119.2 -209 A HA 4.66 -209 A CA 51.24 -209 A CB 22.74 -209 A C 176.44 -209 A N 122.54 -210 S HA 5.41 -210 S CA 56.54 -210 S CB 63.89 -210 S C 173.28 -210 S N 117.49 -211 L HA 4.66 -211 L CA 53.69 -211 L CB 48.0 -211 L C 175.04 -211 L N 125.54 -212 N HA 5.43 -212 N CA 50.53 -212 N CB 42.24 -212 N C 175.07 -212 N N 114.41 -213 G CA 46.65 -213 G C 176.86 -213 G N 107.99 -214 T HA 4.46 -214 T CA 67.12 -214 T CB 70.11 -214 T C 179.58 -214 T N 115.65 -215 S HA 4.19 -215 S CA 60.76 -215 S CB 64.09 -215 S C 171.0 -215 S N 121.88 -216 M HA 5.31 -216 M CA 57.58 -216 M CB 33.53 -216 M C 176.53 -216 M N 123.61 -217 A HA 4.62 -217 A CA 54.47 -217 A CB 21.2 -217 A C 180.06 -217 A N 123.74 -218 T HA 3.67 -218 T CA 69.68 -218 T CB 66.88 -218 T C 172.97 -218 T N 114.62 -219 P HA 4.64 -219 P CA 64.74 -219 P CB 32.93 -219 P C 179.78 -220 H HA 4.06 -220 H CA 62.19 -220 H CB 28.23 -220 H C 178.15 -220 H N 116.65 -221 V HA 3.62 -221 V CA 65.97 -221 V CB 30.77 -221 V C 177.28 -221 V N 118.13 -222 A HA 3.89 -222 A CA 55.69 -222 A CB 18.63 -222 A C 179.73 -222 A N 122.63 -223 G CA 46.92 -223 G C 175.06 -223 G N 100.6 -224 A HA 3.84 -224 A CA 55.5 -224 A CB 17.54 -224 A C 179.25 -224 A N 125.25 -225 A HA 3.75 -225 A CA 54.91 -225 A CB 18.41 -225 A C 178.92 -225 A N 118.88 -226 A HA 4.1 -226 A CA 54.73 -226 A CB 16.87 -226 A C 179.06 -226 A N 118.31 -227 L HA 3.87 -227 L CA 57.99 -227 L CB 41.48 -227 L C 178.59 -227 L N 116.34 -228 V HA 3.21 -228 V CA 66.45 -228 V CB 31.08 -228 V C 177.64 -228 V N 116.83 -229 K HA 3.84 -229 K CA 56.59 -229 K CB 30.83 -229 K C 176.39 -229 K N 120.75 -230 Q HA 3.79 -230 Q CA 59.83 -230 Q CB 27.77 -230 Q C 179.76 -230 Q N 114.23 -231 K HA 3.77 -231 K CA 58.12 -231 K CB 32.63 -231 K C 175.16 -231 K N 117.05 -232 N HA 4.72 -232 N CA 49.65 -232 N CB 38.66 -232 N C 171.41 -232 N N 114.43 -233 P HA 4.37 -233 P CA 65.19 -233 P CB 31.56 -233 P C 179.05 -234 S HA 4.5 -234 S CA 58.82 -234 S CB 63.75 -234 S C 175.86 -234 S N 111.99 -235 W HA 4.93 -235 W CA 56.38 -235 W CB 29.58 -235 W C 176.75 -235 W N 124.32 -236 S HA 4.76 -236 S CA 56.17 -236 S CB 66.22 -236 S C 174.44 -236 S N 116.58 -237 N HA 4.22 -237 N CA 56.75 -237 N CB 34.95 -237 N C 176.94 -237 N N 118.14 -238 V HA 3.56 -238 V CA 66.01 -238 V CB 32.08 -238 V C 177.72 -238 V N 121.45 -239 Q HA 3.82 -239 Q CA 59.12 -239 Q CB 28.96 -239 Q C 180.06 -239 Q N 120.29 -240 I HA 3.77 -240 I CA 66.92 -240 I CB 38.33 -240 I C 177.1 -240 I N 120.2 -241 R HA 3.81 -241 R CA 59.91 -241 R CB 30.96 -241 R C 177.97 -241 R N 120.25 -242 N HA 4.45 -242 N CA 55.67 -242 N CB 37.55 -242 N C 177.5 -242 N N 114.68 -243 H HA 4.57 -243 H CA 60.27 -243 H CB 32.5 -243 H C 179.44 -243 H N 121.13 -244 L HA 3.81 -244 L CA 57.48 -244 L CB 42.35 -244 L C 178.94 -244 L N 118.6 -245 K HA 3.95 -245 K CA 60.15 -245 K CB 31.42 -245 K C 178.73 -245 K N 116.22 -246 N HA 4.54 -246 N CA 54.99 -246 N CB 38.31 -246 N C 177.04 -246 N N 116.17 -247 T HA 4.32 -247 T CA 61.05 -247 T CB 69.4 -247 T C 173.12 -247 T N 105.86 -248 A HA 4.33 -248 A CA 52.14 -248 A CB 18.15 -248 A C 177.86 -248 A N 125.77 -249 T HA 4.24 -249 T CA 61.89 -249 T CB 70.09 -249 T C 174.22 -249 T N 119.28 -250 S HA 4.29 -250 S CA 59.74 -250 S CB 62.96 -250 S C 175.47 -250 S N 123.63 -251 L HA 4.46 -251 L CA 53.28 -251 L CB 42.9 -251 L C 176.09 -251 L N 125.06 -253 S HA 4.45 -253 S CA 58.11 -253 S CB 63.95 -253 S C 176.24 -253 S N 115.6 -254 T HA 4.68 -254 T CA 63.97 -254 T CB 68.79 -254 T C 178.29 -254 T N 121.77 -255 N HA 4.48 -255 N CA 56.5 -255 N CB 38.9 -255 N C 174.31 -255 N N 121.38 -256 L HA 3.73 -256 L CA 56.37 -256 L CB 44.24 -256 L C 176.52 -256 L N 113.33 -257 Y HA 4.55 -257 Y CA 56.39 -257 Y CB 40.93 -257 Y C 176.32 -257 Y N 110.17 -258 G CA 46.27 -258 G C 175.44 -258 G N 109.04 -259 S HA 4.23 -259 S CA 61.39 -259 S CB 63.87 -259 S C 172.29 -259 S N 121.45 -260 G CA 43.28 -260 G C 171.4 -260 G N 105.39 -261 L HA 4.34 -261 L CA 53.48 -261 L CB 44.62 -261 L C 176.89 -261 L N 121.47 -262 V HA 3.78 -262 V CA 62.84 -262 V CB 31.25 -262 V C 171.41 -262 V N 126.9 -263 N HA 4.91 -263 N CA 51.45 -263 N CB 39.09 -263 N C 175.4 -263 N N 123.91 -264 A HA 3.86 -264 A CA 54.11 -264 A CB 17.61 -264 A C 178.08 -264 A N 122.78 -265 E HA 3.79 -265 E CA 59.8 -265 E CB 28.91 -265 E C 178.78 -265 E N 119.82 -266 A HA 3.86 -266 A CA 54.42 -266 A CB 18.9 -266 A C 180.79 -266 A N 123.91 -267 A HA 4.17 -267 A CA 53.75 -267 A CB 19.31 -267 A C 178.37 -267 A N 115.75 - -S2 -15 0.881372826422 A -45 0.828040154164 G -63 0.901187336088 G -64 0.913715484908 T -67 0.907826910381 A -97 0.898643705892 S -106 0.901466805907 A -115 0.784161627803 N -120 0.939022772586 A -122 0.896512149982 L -137 0.936421380945 V -144 0.510183038663 G -167 0.82882868531 N -202 0.865111021168 T -242 0.888342941701 N - -pH -5.00 diff --git a/train_model/shifts/R025_dehydrase.tab b/train_model/shifts/R025_dehydrase.tab deleted file mode 100644 index 3a35846..0000000 --- a/train_model/shifts/R025_dehydrase.tab +++ /dev/null @@ -1,664 +0,0 @@ -DATA SEQUENCE SYTKEDLLASGRGELGPQLPAPNMLMMDRVVKMTETGGNFDKGYVEAELDINPDLWFFGCHFIDVCLLDAMWQLVGFYLWLGGEGKGRALGVGEVKFTGQVLPTAKKVTYRIHFKRIMGLADGEVLVDGRLIYTASDL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -6 S HA 4.39 -6 S CA 56.71 -6 S CB 65.53 -6 S C 171.77 -6 S N 107.61 -7 Y HA 5.02 -7 Y CA 58.25 -7 Y CB 43.18 -7 Y C 176.15 -7 Y N 116.92 -8 T HA 4.56 -8 T CA 60.4 -8 T CB 72.51 -8 T C 175.3 -8 T N 116.93 -9 K HA 4.09 -9 K CA 60.28 -9 K CB 31.88 -9 K C 178.68 -9 K N 122.87 -10 E HA 3.97 -10 E CA 60.71 -10 E CB 28.77 -10 E C 180.29 -10 E N 117.0 -11 D HA 4.56 -11 D CA 57.43 -11 D CB 41.89 -11 D C 178.18 -11 D N 121.19 -12 L HA 3.87 -12 L CA 57.39 -12 L CB 39.34 -12 L C 181.51 -12 L N 120.43 -13 L HA 4.37 -13 L CA 57.31 -13 L CB 40.59 -13 L C 180.53 -13 L N 123.06 -14 A HA 4.01 -14 A CA 55.51 -14 A CB 17.44 -14 A C 181.13 -14 A N 124.68 -15 S HA 4.28 -15 S CA 60.51 -15 S CB 62.34 -15 S C 179.08 -15 S N 114.66 -16 G CA 47.0 -16 G C 176.26 -16 G N 107.23 -17 R HA 4.4 -17 R CA 56.53 -17 R CB 31.74 -17 R C 176.44 -17 R N 116.79 -18 G CA 45.52 -18 G C 174.9 -18 G N 107.62 -19 E HA 4.24 -19 E CA 56.28 -19 E CB 30.97 -19 E C 176.92 -19 E N 115.34 -20 L HA 4.41 -20 L CA 57.08 -20 L CB 43.13 -20 L C 177.53 -20 L N 121.16 -25 G CA 44.4 -25 G C 177.18 -25 G N 106.23 -26 P HA 4.59 -26 P CA 63.54 -26 P CB 31.66 -26 P C 175.93 -27 Q HA 4.37 -27 Q CA 54.56 -27 Q CB 34.55 -27 Q C 175.49 -27 Q N 119.35 -28 L HA 4.86 -28 L CA 52.84 -28 L CB 42.12 -28 L C 173.38 -28 L N 119.22 -29 P HA 4.81 -29 P CA 62.8 -29 P CB 32.78 -29 P C 175.29 -30 A HA 4.88 -30 A CA 49.5 -30 A CB 17.94 -30 A C 175.54 -30 A N 123.82 -31 P HA 4.86 -31 P CA 61.34 -31 P CB 31.25 -31 P C 178.49 -32 N HA 4.96 -32 N CA 55.82 -32 N CB 38.2 -32 N C 174.45 -32 N N 122.61 -33 M HA 5.35 -33 M CA 53.16 -33 M CB 32.18 -33 M C 175.8 -33 M N 119.06 -34 L HA 4.23 -34 L CA 56.23 -34 L CB 40.71 -34 L C 177.41 -34 L N 122.09 -35 M HA 5.34 -35 M CA 53.07 -35 M CB 31.88 -35 M C 173.9 -35 M N 128.66 -36 M HA 4.71 -36 M CA 55.56 -36 M CB 33.18 -36 M C 172.38 -36 M N 112.14 -37 D HA 5.01 -37 D CA 55.72 -37 D CB 45.43 -37 D C 174.25 -37 D N 118.8 -38 R HA 4.53 -38 R CA 55.06 -38 R CB 32.19 -38 R C 175.02 -38 R N 109.0 -39 V HA 4.35 -39 V CA 63.06 -39 V CB 33.73 -39 V C 175.94 -39 V N 122.36 -40 V HA 4.25 -40 V CA 63.03 -40 V CB 32.71 -40 V C 175.52 -40 V N 123.07 -41 K HA 4.75 -41 K CA 57.21 -41 K CB 36.32 -41 K C 174.25 -41 K N 120.13 -42 M HA 5.16 -42 M CA 55.9 -42 M CB 36.02 -42 M C 174.28 -42 M N 125.82 -43 T HA 5.17 -43 T CA 60.14 -43 T CB 71.96 -43 T C 175.12 -43 T N 112.74 -44 E HA 4.87 -44 E CA 58.45 -44 E CB 31.24 -44 E C 176.04 -44 E N 124.2 -45 T HA 4.44 -45 T CA 59.63 -45 T CB 69.8 -45 T C 173.94 -45 T N 107.21 -46 G CA 44.8 -46 G C 174.89 -46 G N 106.72 -47 G CA 45.05 -47 G C 176.7 -47 G N 103.23 -48 N HA 4.09 -48 N CA 55.45 -48 N CB 37.14 -48 N C 176.02 -48 N N 120.77 -49 F HA 4.78 -49 F CA 56.59 -49 F CB 37.97 -49 F C 175.02 -49 F N 116.06 -50 D HA 4.28 -50 D CA 55.94 -50 D CB 40.99 -50 D C 175.67 -50 D N 118.65 -51 K HA 4.81 -51 K CA 54.43 -51 K CB 33.37 -51 K C 174.66 -51 K N 116.28 -52 G CA 45.26 -52 G C 174.27 -52 G N 107.86 -53 Y HA 5.65 -53 Y CA 56.66 -53 Y CB 43.34 -53 Y C 173.22 -53 Y N 125.19 -54 V HA 4.71 -54 V CA 59.68 -54 V CB 35.66 -54 V C 171.98 -54 V N 123.06 -55 E HA 5.53 -55 E CA 54.04 -55 E CB 34.18 -55 E C 175.15 -55 E N 125.52 -56 A HA 5.21 -56 A CA 50.76 -56 A CB 26.17 -56 A C 174.36 -56 A N 129.58 -57 E HA 5.84 -57 E CA 53.93 -57 E CB 36.14 -57 E C 175.02 -57 E N 115.59 -58 L HA 4.59 -58 L CA 54.43 -58 L CB 46.33 -58 L C 173.89 -58 L N 125.91 -59 D HA 4.89 -59 D CA 54.69 -59 D CB 40.29 -59 D C 175.16 -59 D N 129.58 -60 I HA 4.24 -60 I CA 58.21 -60 I CB 35.41 -60 I C 174.64 -60 I N 123.52 -61 N HA 4.57 -61 N CA 51.33 -61 N CB 40.66 -61 N N 120.16 -62 P HA 4.11 -62 P CA 64.62 -62 P CB 32.27 -62 P C 175.55 -63 D HA 4.66 -63 D CA 54.0 -63 D CB 41.25 -63 D C 176.49 -63 D N 114.9 -64 L HA 4.08 -64 L CA 56.21 -64 L CB 41.29 -64 L C 181.67 -64 L N 121.11 -65 W HA 4.05 -65 W CA 59.18 -65 W CB 27.68 -65 W C 177.28 -65 W N 121.56 -66 F HA 4.24 -66 F CA 56.96 -66 F CB 35.67 -66 F C 175.74 -67 F HA 4.55 -67 F CA 58.97 -67 F CB 37.88 -67 F C 177.25 -67 F N 120.26 -68 G CA 46.24 -68 G C 173.76 -68 G N 102.96 -69 C HA 4.89 -69 C CA 54.42 -69 C CB 31.0 -69 C C 172.18 -69 C N 109.0 -70 H HA 4.21 -70 H CA 52.09 -70 H CB 28.03 -70 H C 171.51 -70 H N 123.95 -71 F CA 58.93 -71 F CB 41.84 -71 F C 176.92 -71 F N 123.04 -72 I HA 3.71 -72 I CA 64.91 -72 I CB 36.58 -72 I C 178.39 -72 I N 125.8 -74 D HA 4.9 -74 D CA 53.11 -74 D CB 41.64 -74 D N 119.28 -76 V HA 4.83 -76 V CA 60.9 -76 V CB 32.63 -76 V C 173.69 -76 V N 122.38 -80 C HA 4.34 -80 C CA 59.78 -80 C CB 27.03 -80 C C 174.89 -80 C N 116.54 -81 L HA 4.35 -81 L CA 56.76 -81 L CB 40.64 -81 L C 178.31 -81 L N 124.22 -83 L HA 3.89 -83 L CA 57.75 -83 L CB 41.98 -83 L C 177.79 -83 L N 120.2 -84 D HA 4.99 -84 D CA 59.16 -84 D CB 43.49 -84 D C 178.44 -84 D N 119.27 -85 A HA 3.52 -85 A CA 55.17 -85 A CB 18.18 -85 A C 179.93 -85 A N 118.87 -86 M HA 3.76 -86 M CA 60.48 -86 M CB 33.67 -86 M C 177.77 -86 M N 113.7 -87 W HA 4.31 -87 W CA 63.01 -87 W CB 28.17 -87 W C 180.0 -87 W N 119.83 -88 Q HA 3.76 -88 Q CA 58.14 -88 Q CB 26.88 -88 Q C 180.23 -88 Q N 118.37 -89 L HA 4.01 -89 L CA 57.81 -89 L CB 42.67 -89 L C 178.54 -89 L N 119.79 -90 V HA 3.87 -90 V CA 67.15 -90 V CB 31.41 -90 V C 178.14 -90 V N 120.2 -91 G CA 47.86 -91 G C 174.44 -91 G N 105.17 -92 F HA 4.2 -92 F CA 61.69 -92 F CB 40.59 -92 F C 177.23 -92 F N 122.66 -93 Y HA 3.86 -93 Y CA 61.8 -93 Y CB 39.97 -93 Y C 176.87 -93 Y N 121.15 -94 L HA 3.84 -94 L CA 58.03 -94 L CB 41.76 -94 L C 180.51 -94 L N 116.16 -96 W HA 3.19 -96 W CA 60.76 -96 W CB 28.85 -96 W C 176.33 -96 W N 130.52 -97 L HA 3.56 -97 L CA 55.12 -97 L CB 42.73 -97 L C 177.6 -97 L N 114.19 -98 G CA 44.15 -98 G C 174.67 -98 G N 106.32 -99 G CA 45.97 -99 G C 171.94 -99 G N 109.32 -100 E HA 4.49 -100 E CA 54.99 -100 E CB 32.13 -100 E C 174.19 -100 E N 122.84 -101 G CA 42.91 -101 G C 170.52 -101 G N 109.89 -102 K HA 4.25 -102 K CA 53.6 -102 K CB 32.68 -102 K C 178.1 -102 K N 114.68 -103 G CA 45.48 -103 G C 175.12 -103 G N 110.26 -104 R HA 4.58 -104 R CA 53.82 -104 R CB 33.95 -104 R C 175.36 -104 R N 120.31 -105 A HA 4.06 -105 A CA 53.26 -105 A CB 16.48 -105 A C 176.43 -105 A N 126.15 -106 L HA 5.2 -106 L CA 54.56 -106 L CB 43.75 -106 L C 178.15 -106 L N 118.91 -107 G CA 45.4 -107 G C 171.8 -107 G N 105.57 -108 V HA 5.13 -108 V CA 60.8 -108 V CB 33.99 -108 V C 171.58 -108 V N 121.89 -109 G CA 46.35 -109 G C 172.04 -109 G N 116.74 -110 E HA 4.46 -110 E CA 57.34 -110 E CB 31.61 -110 E C 176.39 -110 E N 117.4 -111 V HA 4.9 -111 V CA 60.49 -111 V CB 35.55 -111 V C 175.36 -111 V N 126.93 -112 K HA 4.7 -112 K CA 55.67 -112 K CB 35.44 -112 K C 174.71 -112 K N 126.79 -113 F HA 5.55 -113 F CA 54.2 -113 F CB 38.46 -113 F C 175.56 -113 F N 123.68 -114 T HA 4.72 -114 T CA 60.5 -114 T CB 68.93 -114 T C 173.52 -114 T N 113.48 -115 G CA 44.66 -115 G C 170.52 -115 G N 109.05 -116 Q HA 4.84 -116 Q CA 53.41 -116 Q CB 32.42 -116 Q C 173.48 -116 Q N 115.12 -117 V HA 4.0 -117 V CA 61.8 -117 V CB 32.38 -117 V C 174.33 -117 V N 121.23 -118 L HA 4.85 -118 L CA 52.52 -118 L CB 42.81 -118 L C 176.29 -118 L N 128.2 -119 P HA 3.47 -119 P CA 63.97 -119 P CB 31.11 -119 P C 174.65 -120 T HA 4.01 -120 T CA 60.75 -120 T CB 68.79 -120 T C 175.12 -120 T N 102.53 -121 A HA 4.31 -121 A CA 52.07 -121 A CB 20.52 -121 A C 175.02 -121 A N 126.68 -122 K HA 4.87 -122 K CA 56.81 -122 K CB 33.54 -122 K C 179.34 -122 K N 116.57 -123 K HA 5.02 -123 K CA 56.63 -123 K CB 36.51 -123 K C 174.59 -123 K N 125.18 -124 V HA 4.74 -124 V CA 60.69 -124 V CB 34.39 -124 V C 172.09 -124 V N 130.18 -125 T HA 4.87 -125 T CA 61.9 -125 T CB 71.66 -125 T C 174.61 -125 T N 124.53 -126 Y HA 5.28 -126 Y CA 55.51 -126 Y CB 41.27 -126 Y C 175.33 -126 Y N 124.46 -127 R HA 5.07 -127 R CA 55.42 -127 R CB 33.12 -127 R C 173.95 -127 R N 121.02 -128 I HA 4.7 -128 I CA 57.28 -128 I CB 37.89 -128 I C 173.22 -128 I N 122.67 -129 H HA 5.18 -129 H CA 53.99 -129 H CB 32.91 -129 H C 175.8 -129 H N 124.82 -130 F HA 3.93 -130 F CA 61.94 -130 F CB 39.91 -130 F C 175.09 -130 F N 124.05 -131 K HA 4.25 -131 K CA 57.24 -131 K CB 35.04 -131 K C 175.68 -131 K N 120.0 -132 R HA 4.54 -132 R CA 56.73 -132 R CB 33.58 -132 R C 173.4 -132 R N 115.79 -133 I HA 4.94 -133 I CA 60.36 -133 I CB 40.05 -133 I C 175.5 -133 I N 125.14 -140 M HA 5.37 -140 M CA 54.07 -140 M CB 37.18 -140 M C 174.27 -140 M N 124.96 -141 G CA 44.71 -141 G C 169.86 -141 G N 109.85 -142 L HA 5.79 -142 L CA 53.2 -142 L CB 46.55 -142 L C 176.21 -142 L N 123.37 -143 A HA 4.74 -143 A CA 51.14 -143 A CB 25.06 -143 A C 174.13 -143 A N 126.29 -144 D HA 5.61 -144 D CA 53.08 -144 D CB 43.08 -144 D C 175.87 -144 D N 120.12 -145 G CA 45.27 -145 G C 172.89 -145 G N 106.9 -146 E HA 5.11 -146 E CA 54.74 -146 E CB 34.93 -146 E C 174.62 -146 E N 122.59 -147 V HA 4.97 -147 V CA 61.22 -147 V CB 33.55 -147 V C 174.51 -147 V N 119.37 -148 L HA 5.28 -148 L CA 54.0 -148 L CB 44.31 -148 L C 175.11 -148 L N 127.78 -149 V HA 4.97 -149 V CA 57.98 -149 V CB 34.49 -149 V C 174.35 -149 V N 119.37 -150 D HA 4.26 -150 D CA 56.27 -150 D CB 40.28 -150 D C 176.09 -150 D N 130.55 -151 G CA 45.47 -151 G C 173.13 -151 G N 101.17 -152 R HA 4.53 -152 R CA 54.64 -152 R CB 32.1 -152 R C 175.19 -152 R N 123.32 -153 L HA 4.19 -153 L CA 57.3 -153 L CB 41.89 -153 L C 176.48 -153 L N 130.06 -154 I HA 4.69 -154 I CA 62.21 -154 I CB 42.07 -154 I C 175.48 -154 I N 119.34 -155 Y HA 6.41 -155 Y CA 53.31 -155 Y CB 41.5 -155 Y C 176.11 -155 Y N 119.93 -156 T HA 5.04 -156 T CA 60.22 -156 T CB 71.69 -156 T C 172.79 -156 T N 110.37 -157 A HA 5.27 -157 A CA 50.43 -157 A CB 22.59 -157 A C 175.27 -157 A N 123.51 -158 S HA 5.14 -158 S CA 56.1 -158 S CB 64.93 -158 S C 173.82 -158 S N 119.36 -159 D HA 4.07 -159 D CA 56.79 -159 D CB 38.54 -159 D C 177.54 -159 D N 121.22 -160 L HA 4.32 -160 L CA 57.12 -160 L CB 44.54 -160 L C 177.09 -160 L N 119.1 - -S2 -16 0.945601922501 G -33 0.892130697629 M -50 0.852930718549 D -81 0.649157439075 L -91 0.833485823311 G -99 0.770217384411 G -105 0.790678252538 A -108 0.920893538242 V -121 0.752683530815 A - -pH -5.00 diff --git a/train_model/shifts/R026_thioredoxin_red.tab b/train_model/shifts/R026_thioredoxin_red.tab deleted file mode 100644 index 5e2b76b..0000000 --- a/train_model/shifts/R026_thioredoxin_red.tab +++ /dev/null @@ -1,515 +0,0 @@ -DATA SEQUENCE MVKQIESKTAFQEALDAAGDKLVVVDFSATWCGPCKMIKPFFHSLSEKYSNVIFLEVDVDDAQDVASEAEVKATPTFQFFKKGQKVGEFSGANKEKLEATINEL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 M HA 4.01 -1 M CA 54.94 -1 M CB 32.62 -2 V HA 4.36 -2 V CA 60.91 -2 V CB 34.37 -2 V N 124.96 -3 K HA 4.56 -3 K CA 55.73 -3 K CB 34.08 -3 K N 128.23 -4 Q HA 4.75 -4 Q CA 55.12 -4 Q CB 29.06 -4 Q N 126.07 -5 I HA 4.37 -5 I CA 57.43 -5 I CB 36.67 -5 I N 126.4 -6 E HA 4.57 -6 E CA 56.02 -6 E CB 31.06 -6 E N 124.05 -7 S HA 5.0 -7 S CA 56.64 -7 S CB 66.91 -7 S N 110.33 -8 K HA 3.95 -8 K CA 59.99 -8 K CB 32.1 -8 K N 122.7 -9 T HA 4.01 -9 T CA 66.18 -9 T CB 68.23 -9 T N 115.47 -10 A HA 4.23 -10 A CA 54.7 -10 A CB 18.84 -10 A N 123.86 -11 F HA 4.1 -11 F CA 60.3 -11 F CB 38.79 -11 F N 120.68 -12 Q HA 3.58 -12 Q CA 58.46 -12 Q CB 28.09 -12 Q N 117.54 -13 E HA 3.99 -13 E CA 59.31 -13 E CB 29.28 -13 E N 117.56 -14 A HA 4.06 -14 A CA 54.69 -14 A CB 18.39 -14 A N 121.74 -15 L HA 3.72 -15 L CA 57.77 -15 L CB 41.09 -15 L N 117.48 -16 D HA 4.31 -16 D CA 56.87 -16 D CB 40.45 -16 D N 120.04 -17 A HA 4.19 -17 A CA 53.25 -17 A CB 18.43 -17 A N 121.46 -18 A HA 3.92 -18 A CA 53.54 -18 A CB 20.53 -18 A N 118.9 -19 G CA 47.23 -19 G N 106.04 -20 D HA 4.65 -20 D CA 54.02 -20 D CB 40.87 -20 D N 128.99 -21 K HA 4.28 -21 K CA 57.2 -21 K CB 33.6 -21 K N 119.41 -22 L HA 4.42 -22 L CA 55.49 -22 L CB 42.86 -22 L N 122.94 -23 V HA 4.85 -23 V CA 60.08 -23 V CB 34.31 -23 V N 125.98 -24 V HA 4.47 -24 V CA 60.18 -24 V CB 33.46 -24 V N 126.74 -25 V HA 4.69 -25 V CA 60.16 -25 V CB 33.94 -25 V N 126.67 -26 D HA 4.3 -26 D CA 50.88 -26 D CB 38.32 -26 D N 123.37 -27 F HA 4.95 -27 F CA 57.46 -27 F CB 38.89 -27 F N 125.71 -28 S HA 4.76 -28 S CA 56.04 -28 S CB 67.2 -28 S N 117.55 -29 A HA 4.81 -29 A CA 50.55 -29 A CB 21.82 -29 A N 122.17 -30 T HA 3.77 -30 T CA 64.93 -30 T CB 69.49 -30 T N 116.51 -31 W HA 4.57 -31 W CB 29.36 -31 W N 114.7 -32 C HA 4.4 -32 C CA 57.75 -32 C CB 27.82 -32 C N 123.24 -33 G CA 49.08 -33 G N 119.42 -34 P HA 4.37 -34 P CA 65.67 -34 P CB 32.64 -35 C HA 4.0 -35 C CA 64.08 -35 C CB 27.65 -35 C N 114.24 -36 K HA 3.94 -36 K CA 59.48 -36 K CB 32.18 -36 K N 121.0 -37 M HA 4.22 -37 M CA 57.94 -37 M CB 32.04 -37 M N 116.5 -38 I HA 4.6 -38 I CA 60.65 -38 I CB 40.72 -38 I N 116.07 -39 K HA 4.29 -39 K CA 61.87 -39 K CB 30.03 -39 K N 125.69 -40 P HA 4.43 -40 P CA 65.94 -40 P CB 30.37 -41 F HA 4.47 -41 F CA 60.84 -41 F CB 39.32 -41 F N 120.01 -42 F HA 3.98 -42 F CA 62.47 -42 F CB 39.69 -42 F N 122.03 -43 H HA 3.79 -43 H CA 59.55 -43 H CB 28.44 -43 H N 114.49 -44 S HA 4.16 -44 S CA 61.7 -44 S CB 62.54 -44 S N 119.01 -45 L HA 3.8 -45 L CA 57.32 -45 L CB 41.37 -45 L N 123.1 -46 S HA 3.27 -46 S CA 59.97 -46 S CB 62.49 -46 S N 114.56 -47 E HA 4.04 -47 E CA 57.16 -47 E CB 29.54 -47 E N 118.86 -48 K HA 4.0 -48 K CA 57.91 -48 K CB 34.26 -48 K N 119.6 -49 Y HA 4.77 -49 Y CA 56.51 -49 Y CB 37.18 -49 Y N 118.87 -50 S HA 4.43 -50 S CA 60.32 -50 S CB 63.16 -50 S N 115.35 -51 N HA 4.81 -51 N CA 52.9 -51 N CB 37.66 -51 N N 118.63 -52 V HA 4.47 -52 V CA 60.75 -52 V CB 34.65 -52 V N 121.19 -53 I HA 4.36 -53 I CA 59.92 -53 I CB 38.44 -53 I N 127.89 -54 F HA 5.2 -54 F CA 56.51 -54 F CB 40.56 -54 F N 125.96 -55 L HA 5.38 -55 L CA 52.68 -55 L CB 45.75 -55 L N 122.55 -56 E HA 4.93 -56 E CA 54.69 -56 E CB 33.78 -56 E N 120.87 -57 V HA 4.03 -57 V CA 60.44 -57 V CB 35.02 -57 V N 124.37 -58 D HA 5.01 -58 D CA 52.57 -58 D CB 42.28 -58 D N 128.87 -59 V HA 3.65 -59 V CA 64.29 -59 V CB 30.61 -59 V N 118.98 -60 D HA 4.83 -60 D CA 56.11 -60 D CB 41.32 -60 D N 118.65 -61 D HA 4.65 -61 D CA 55.61 -61 D CB 41.24 -61 D N 121.08 -62 A HA 4.92 -62 A CA 49.92 -62 A CB 17.08 -62 A N 125.47 -63 Q HA 4.07 -63 Q CA 59.01 -63 Q CB 28.5 -63 Q N 120.71 -64 D HA 4.31 -64 D CA 56.28 -64 D CB 38.71 -64 D N 118.27 -65 V HA 3.45 -65 V CA 65.34 -65 V CB 31.23 -65 V N 122.59 -66 A HA 3.79 -66 A CA 55.47 -66 A CB 18.46 -66 A N 120.53 -67 S HA 4.25 -67 S CA 61.15 -67 S CB 62.6 -67 S N 112.12 -68 E HA 4.09 -68 E CA 59.04 -68 E CB 28.83 -68 E N 123.62 -69 A HA 4.39 -69 A CA 52.22 -69 A CB 20.11 -69 A N 119.66 -70 E HA 3.75 -70 E CA 56.62 -70 E CB 26.59 -70 E N 114.65 -71 V HA 3.58 -71 V CA 63.79 -71 V CB 31.73 -71 V N 118.51 -72 K HA 4.41 -72 K CA 55.72 -72 K CB 34.13 -72 K N 127.33 -73 A HA 4.55 -73 A CA 51.34 -73 A CB 21.41 -73 A N 121.75 -74 T HA 4.6 -74 T CA 57.43 -74 T CB 70.7 -74 T N 110.39 -75 P HA 5.0 -75 P CA 62.59 -75 P CB 33.51 -76 T HA 4.54 -76 T CA 63.15 -76 T CB 72.65 -76 T N 118.34 -77 F HA 5.67 -77 F CA 55.56 -77 F CB 40.87 -77 F N 125.63 -78 Q HA 5.01 -78 Q CA 54.37 -78 Q CB 33.24 -78 Q N 118.63 -79 F HA 5.53 -79 F CA 55.78 -79 F CB 41.55 -79 F N 119.5 -80 F HA 5.59 -80 F CA 56.44 -80 F CB 44.39 -80 F N 122.16 -81 K HA 4.55 -81 K CA 56.49 -81 K CB 36.28 -81 K N 118.36 -82 K HA 3.97 -82 K CA 56.79 -82 K CB 29.98 -82 K N 128.7 -83 G CA 45.79 -83 G N 104.36 -84 Q HA 4.73 -84 Q CA 53.43 -84 Q CB 31.09 -84 Q N 118.82 -85 K HA 3.97 -85 K CA 57.17 -85 K CB 31.42 -85 K N 126.13 -86 V HA 4.54 -86 V CA 60.96 -86 V CB 32.64 -86 V N 121.51 -87 G CA 46.07 -87 G N 108.01 -88 E HA 5.73 -88 E CA 56.24 -88 E CB 32.77 -88 E N 118.37 -89 F HA 5.05 -89 F CA 58.23 -89 F CB 40.74 -89 F N 118.08 -90 S HA 5.36 -90 S CA 57.07 -90 S CB 66.23 -90 S N 115.49 -91 G CA 43.71 -91 G N 110.56 -92 A HA 4.44 -92 A CA 50.94 -92 A CB 18.12 -92 A N 124.04 -93 N HA 4.82 -93 N CA 51.93 -93 N CB 39.03 -93 N N 122.4 -94 K HA 3.62 -94 K CA 60.52 -94 K CB 32.29 -94 K N 124.92 -95 E HA 4.08 -95 E CA 60.02 -95 E CB 28.59 -95 E N 119.22 -96 K HA 3.87 -96 K CA 58.23 -96 K CB 32.26 -96 K N 121.2 -97 L HA 4.2 -97 L CA 59.19 -97 L CB 41.53 -97 L N 123.11 -98 E HA 3.85 -98 E CA 60.7 -98 E CB 29.63 -98 E N 117.39 -99 A HA 4.12 -99 A CA 55.21 -99 A CB 18.24 -99 A N 120.49 -100 T HA 3.66 -100 T CA 67.15 -100 T CB 68.29 -100 T N 115.32 -101 I HA 3.24 -101 I CA 66.59 -101 I CB 38.08 -101 I N 120.25 -102 N HA 4.32 -102 N CA 56.74 -102 N CB 39.29 -102 N N 113.36 -103 E HA 4.11 -103 E CA 58.12 -103 E CB 30.04 -103 E N 118.37 -104 L HA 4.41 -104 L CA 55.09 -104 L CB 45.17 -104 L N 117.67 - -S2 -1 0.787001397006 M -2 0.793746007821 V -3 0.818234246462 K -4 0.828333594499 Q -5 0.846308897918 I -6 0.845739578879 E -7 0.871081048071 S -8 0.876062335978 K -9 0.881471290613 T -10 0.867769941547 A -11 0.872373796243 F -12 0.878754959062 Q -13 0.883812420379 E -14 0.882607983974 A -15 0.875365961881 L -16 0.858274025244 D -17 0.812433372074 A -18 0.797996630509 A -19 0.772853672085 G -20 0.729846282626 D -21 0.717703397067 K -22 0.744925811315 L -23 0.837701469041 V -24 0.873638382049 V -25 0.874510845666 V -26 0.850497518686 D -27 0.848944647692 F -28 0.863580467707 S -29 0.885126296935 A -30 0.873729555498 T -31 0.860589272441 W -32 0.846593817845 C -33 0.873616603844 G -34 0.888342364613 P -35 0.907118893316 C -36 0.884004110609 K -37 0.880630016983 M -38 0.875166534892 I -39 0.885627559894 K -40 0.875936811585 P -41 0.883600415197 F -42 0.895943343838 F -43 0.912618227614 H -44 0.906778209794 S -45 0.891201350358 L -46 0.871529099 S -47 0.834327677391 E -48 0.799729843012 K -49 0.752552900073 Y -50 0.745240171799 S -51 0.752428626123 N -52 0.799469136281 V -53 0.842357722209 I -54 0.880464680548 F -55 0.897181625197 L -56 0.877073120719 E -57 0.848018668484 V -58 0.828002041639 D -59 0.831557172993 V -60 0.851929627765 D -61 0.864539771887 D -62 0.87963979746 A -63 0.883457599115 Q -64 0.895598437301 D -65 0.896535758973 V -66 0.893829382063 A -67 0.862429240316 S -68 0.842611813285 E -69 0.821931582035 A -70 0.818360840006 E -71 0.795701578288 V -72 0.773925810776 K -73 0.777349527009 A -74 0.799560493025 T -75 0.846601878992 P -76 0.876943205715 T -77 0.908404316768 F -78 0.919111095626 Q -79 0.916356983616 F -80 0.895137488416 F -81 0.850908860464 K -82 0.828020408961 K -83 0.815567410795 G -84 0.827615387046 Q -85 0.833184336204 K -86 0.854835105377 V -87 0.872947477715 G -88 0.889130156228 E -89 0.879919274029 F -90 0.873042268734 S -91 0.837778285124 G -92 0.831386196229 A -93 0.837220166947 N -94 0.87320098312 K -95 0.8818142227 E -96 0.882810315307 K -97 0.882291992427 L -98 0.899838846255 E -99 0.915032660372 A -100 0.930969678504 T -101 0.928641119239 I -102 0.900055947602 N -103 0.83840700745 E -104 0.804921851708 L - -pH -5.00 diff --git a/train_model/shifts/R027_bmr4401.tab b/train_model/shifts/R027_bmr4401.tab deleted file mode 100644 index fb8a94e..0000000 --- a/train_model/shifts/R027_bmr4401.tab +++ /dev/null @@ -1,955 +0,0 @@ -DATA SEQUENCE ASMTDQQAEARAFLSEEMIAEFKAAFDMFDADGGGDISTKELGTVMRMLGQNPTKEELDAIIEEVDEDGSGTIDFEEFLVMMVRQMKEDA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 A HA 4.140 -1 A HB 1.550 -1 A C 174.080 -1 A CA 51.680 -1 A CB 19.500 -2 S HA 4.530 -2 S HB2 3.900 -2 S HB3 3.900 -2 S C 174.110 -2 S CA 58.290 -3 M HA 4.690 -3 M HE 2.080 -3 M C 176.830 -3 M CA 55.980 -3 M CB 33.910 -3 M CE 16.730 -4 T H 8.050 -4 T HA 4.450 -4 T HB 4.650 -4 T HG2 1.190 -4 T C 175.180 -4 T CA 61.230 -4 T CB 70.330 -4 T CG2 21.460 -4 T N 113.750 -5 D H 8.690 -5 D HA 4.460 -5 D HB2 2.740 -5 D HB3 2.640 -5 D C 178.700 -5 D CA 57.260 -5 D CB 40.230 -5 D N 120.880 -6 Q H 8.890 -6 Q HA 4.100 -6 Q HB2 2.190 -6 Q HB3 2.110 -6 Q HG2 2.500 -6 Q HG3 2.350 -6 Q HE21 7.330 -6 Q HE22 7.120 -6 Q C 179.170 -6 Q CA 58.980 -6 Q CB 29.210 -6 Q CG 35.310 -6 Q N 118.760 -6 Q NE2 111.740 -7 Q H 7.820 -7 Q HA 3.940 -7 Q HB2 2.170 -7 Q HB3 2.080 -7 Q HG2 2.420 -7 Q HG3 2.420 -7 Q HE21 7.560 -7 Q HE22 7.230 -7 Q C 177.900 -7 Q CA 58.170 -7 Q CB 27.380 -7 Q CG 33.340 -7 Q N 120.840 -7 Q NE2 111.090 -8 A H 8.500 -8 A HA 4.150 -8 A HB 1.480 -8 A C 181.080 -8 A CA 54.930 -8 A CB 18.150 -8 A N 122.250 -9 E H 8.130 -9 E HA 4.050 -9 E HB2 2.090 -9 E HB3 2.090 -9 E HG2 2.380 -9 E HG3 2.200 -9 E C 178.830 -9 E CA 58.970 -9 E CB 29.780 -9 E CG 36.470 -9 E N 118.490 -10 A H 7.920 -10 A HA 4.120 -10 A HB 1.410 -10 A C 179.210 -10 A CA 55.380 -10 A CB 18.230 -10 A N 121.800 -11 R H 7.960 -11 R HA 3.860 -11 R HB2 1.830 -11 R HB3 1.830 -11 R HD2 3.150 -11 R HD3 3.150 -11 R C 178.110 -11 R CA 59.540 -11 R CB 30.330 -11 R CD 43.130 -11 R N 114.090 -12 A H 7.680 -12 A HA 4.230 -12 A HB 1.440 -12 A C 178.660 -12 A CA 53.630 -12 A CB 18.330 -12 A N 118.400 -13 F H 7.660 -13 F HA 4.440 -13 F HB2 3.260 -13 F HB3 1.940 -13 F HD1 7.290 -13 F HD2 7.310 -13 F HE2 7.390 -13 F C 175.700 -13 F CA 59.150 -13 F CB 40.910 -13 F N 116.460 -14 L H 7.400 -14 L HA 4.560 -14 L HB2 1.950 -14 L HB3 1.530 -14 L HG 2.090 -14 L HD1 0.900 -14 L HD2 1.100 -14 L C 176.060 -14 L CA 53.580 -14 L CB 45.120 -14 L CG 26.440 -14 L CD1 28.100 -14 L CD2 24.510 -14 L N 116.760 -15 S H 7.750 -15 S HA 4.620 -15 S HB2 4.450 -15 S HB3 4.050 -15 S C 175.400 -15 S CA 56.270 -15 S CB 65.540 -15 S N 115.140 -16 E H 9.120 -16 E HA 4.020 -16 E HB2 2.090 -16 E HB3 2.020 -16 E HG2 2.440 -16 E HG3 2.380 -16 E C 179.720 -16 E CA 60.040 -16 E CB 29.350 -16 E CG 36.610 -16 E N 120.860 -17 E H 8.940 -17 E HA 4.120 -17 E HB2 2.080 -17 E HB3 1.970 -17 E HG2 2.380 -17 E HG3 2.310 -17 E C 179.230 -17 E CA 59.980 -17 E CB 29.080 -17 E CG 36.620 -17 E N 118.550 -18 M H 7.770 -18 M HA 3.890 -18 M HB2 2.060 -18 M HE 1.980 -18 M C 178.400 -18 M CA 58.260 -18 M CE 17.220 -18 M N 119.150 -19 I H 8.330 -19 I HA 3.750 -19 I HB 2.050 -19 I HG12 1.700 -19 I HG13 1.050 -19 I HD1 0.950 -19 I HG2 1.220 -19 I C 177.710 -19 I CA 66.910 -19 I CB 37.740 -19 I CG1 28.720 -19 I CD1 13.550 -19 I CG2 17.490 -19 I N 118.980 -20 A H 7.980 -20 A HA 4.250 -20 A HB 1.550 -20 A C 180.340 -20 A CA 55.190 -20 A CB 17.770 -20 A N 119.730 -21 E H 7.680 -21 E HA 4.160 -21 E HB2 2.080 -21 E HB3 1.960 -21 E C 178.900 -21 E CA 58.130 -21 E CB 28.940 -21 E N 119.470 -22 F H 8.830 -22 F HA 5.010 -22 F HB2 3.520 -22 F HB3 3.520 -22 F C 178.730 -22 F CA 60.410 -22 F CB 37.640 -22 F N 117.810 -23 K H 9.270 -23 K HA 3.990 -23 K HB2 1.960 -23 K HB3 1.960 -23 K HG2 1.110 -23 K HG3 1.110 -23 K HD2 1.400 -23 K HE2 2.600 -23 K HE3 2.600 -23 K C 177.300 -23 K CA 58.410 -23 K CB 31.100 -23 K CG 24.160 -23 K CD 26.790 -23 K CE 41.730 -23 K N 123.090 -24 A H 7.660 -24 A HA 4.250 -24 A HB 1.570 -24 A CA 54.920 -24 A CB 17.600 -24 A N 120.940 -25 A H 7.690 -25 A HA 4.090 -25 A HB 1.760 -25 A CA 53.720 -25 A CB 18.310 -25 A N 120.870 -26 F HA 3.220 -26 F HB2 2.720 -26 F HB3 2.720 -26 F HE1 7.100 -26 F C 176.790 -26 F CA 62.340 -26 F CB 39.680 -27 D H 8.490 -27 D HA 4.220 -27 D HB2 2.670 -27 D HB3 2.630 -27 D C 178.000 -27 D CA 57.050 -27 D CB 39.880 -27 D N 117.410 -28 M H 7.460 -28 M HA 4.110 -28 M C 177.940 -28 M CA 58.060 -28 M N 116.450 -29 F H 7.720 -29 F HA 4.200 -29 F HB2 2.970 -29 F HB3 2.750 -29 F C 177.860 -29 F CA 58.100 -29 F N 116.240 -30 D H 8.000 -30 D HA 4.510 -30 D HB2 2.450 -30 D HB3 1.440 -30 D C 176.720 -30 D CA 52.220 -30 D CB 38.710 -30 D N 117.250 -31 A H 7.740 -31 A HA 4.090 -31 A HB 1.440 -31 A C 179.180 -31 A CA 54.910 -31 A CB 19.290 -31 A N 128.190 -32 D H 8.130 -32 D HA 4.630 -32 D HB2 3.130 -32 D HB3 2.750 -32 D C 177.870 -32 D CA 52.750 -32 D CB 39.800 -32 D N 112.040 -33 G H 8.030 -33 G HA2 3.850 -33 G HA3 3.850 -33 G C 175.880 -33 G CA 46.810 -33 G N 109.490 -34 G H 8.140 -34 G HA2 4.110 -34 G HA3 4.000 -34 G C 176.070 -34 G CA 46.290 -34 G N 107.260 -35 G H 10.720 -35 G HA2 4.490 -35 G HA3 3.680 -35 G C 173.320 -35 G CA 45.000 -35 G N 111.600 -36 D H 7.750 -36 D HA 5.140 -36 D HB2 2.260 -36 D HB3 3.060 -36 D C 173.250 -36 D CA 52.570 -36 D CB 41.210 -36 D N 113.920 -37 I H 9.570 -37 I HA 4.950 -37 I HB 1.820 -37 I HG12 1.220 -37 I HG13 1.220 -37 I HD1 0.440 -37 I HG2 0.980 -37 I C 175.890 -37 I CA 60.030 -37 I CB 39.840 -37 I CG1 26.980 -37 I CD1 14.670 -37 I CG2 17.730 -37 I N 123.540 -38 S H 8.700 -38 S HA 4.840 -38 S HB2 4.510 -38 S HB3 4.030 -38 S C 175.840 -38 S CA 55.890 -38 S CB 66.470 -38 S N 121.720 -39 T H 9.170 -39 T HA 3.830 -39 T HB 4.200 -39 T HG2 1.380 -39 T C 177.140 -39 T CA 67.110 -39 T CB 68.280 -39 T CG2 23.200 -39 T N 113.520 -40 K H 7.890 -40 K HA 4.140 -40 K HB2 1.920 -40 K HB3 1.790 -40 K HG2 1.520 -40 K HG3 1.420 -40 K HD2 1.710 -40 K HD3 1.710 -40 K HE2 3.020 -40 K HE3 3.020 -40 K C 180.110 -40 K CA 59.400 -40 K CB 34.990 -40 K CG 24.490 -40 K CD 29.120 -40 K CE 41.900 -40 K N 120.100 -41 E H 7.740 -41 E HA 4.130 -41 E HB3 2.360 -41 E HG2 2.480 -41 E HG3 2.480 -41 E C 179.820 -41 E CA 58.880 -41 E CB 29.690 -41 E N 120.550 -42 L H 8.760 -42 L HA 4.010 -42 L HB2 1.760 -42 L HB3 1.600 -42 L HG 1.600 -42 L HD1 0.890 -42 L HD2 0.830 -42 L C 178.850 -42 L CA 57.880 -42 L CB 42.490 -42 L CG 26.520 -42 L CD2 23.290 -42 L N 120.290 -43 G H 8.640 -43 G HA2 4.010 -43 G HA3 3.600 -43 G C 175.480 -43 G CA 48.190 -43 G N 104.730 -44 T H 7.930 -44 T HA 3.920 -44 T HB 4.350 -44 T HG2 1.290 -44 T C 176.620 -44 T CA 67.070 -44 T CB 68.960 -44 T CG2 21.710 -44 T N 117.520 -45 V H 7.390 -45 V HA 3.580 -45 V HB 1.940 -45 V HG1 0.640 -45 V HG2 0.340 -45 V C 177.660 -45 V CA 66.470 -45 V CB 31.400 -45 V CG1 22.720 -45 V CG2 21.120 -45 V N 120.520 -46 M H 8.350 -46 M HA 4.000 -46 M HG2 2.630 -46 M HG3 2.510 -46 M HE 1.920 -46 M C 178.970 -46 M CA 59.370 -46 M CG 33.310 -46 M CE 17.360 -46 M N 116.250 -47 R H 8.180 -47 R HA 4.720 -47 R HB2 2.000 -47 R HB3 1.950 -47 R HG2 1.930 -47 R HG3 1.810 -47 R HD2 3.230 -47 R HD3 3.230 -47 R C 181.280 -47 R CA 59.030 -47 R CB 29.850 -47 R CG 28.710 -47 R CD 43.410 -47 R N 117.670 -48 M H 7.870 -48 M HA 4.250 -48 M HB2 2.370 -48 M HB3 2.300 -48 M HG2 2.760 -48 M HG3 2.620 -48 M HE 2.250 -48 M C 178.720 -48 M CA 58.830 -48 M CB 32.360 -48 M CE 17.220 -48 M N 122.210 -49 L H 7.660 -49 L HA 4.390 -49 L HB2 1.890 -49 L HB3 1.890 -49 L HG 1.680 -49 L HD1 0.810 -49 L HD2 0.820 -49 L C 177.380 -49 L CA 54.630 -49 L CB 41.610 -49 L CG 20.590 -49 L CD1 22.720 -49 L CD2 26.020 -49 L N 117.100 -50 G H 7.840 -50 G HA2 4.250 -50 G HA3 3.810 -50 G C 174.600 -50 G CA 45.640 -50 G N 106.030 -51 Q H 8.100 -51 Q HA 4.510 -51 Q HB2 2.160 -51 Q HB3 1.660 -51 Q HG2 2.200 -51 Q C 174.300 -51 Q CA 54.010 -51 Q CB 30.810 -51 Q CG 33.800 -51 Q N 117.670 -52 N H 8.680 -52 N HA 5.160 -52 N HB2 2.810 -52 N HB3 2.560 -52 N HD21 7.540 -52 N HD22 6.760 -52 N C 172.240 -52 N CA 51.140 -52 N CB 39.040 -52 N N 115.820 -52 N ND2 111.920 -53 P HA 4.790 -53 P HB2 2.190 -53 P HB3 1.960 -53 P HG2 1.970 -53 P HG3 1.970 -53 P HD2 3.650 -53 P HD3 3.280 -53 P C 177.890 -53 P CA 62.410 -53 P CB 32.200 -53 P CD 49.960 -54 T H 8.670 -54 T HA 4.460 -54 T HB 4.750 -54 T HG2 1.380 -54 T C 175.360 -54 T CA 60.430 -54 T CB 71.530 -54 T CG2 22.070 -54 T N 112.080 -55 K H 8.820 -55 K HA 3.900 -55 K HB2 2.000 -55 K HB3 1.790 -55 K HG2 1.500 -55 K HG3 1.500 -55 K HD2 1.730 -55 K HD3 1.660 -55 K HE2 3.060 -55 K HE3 3.060 -55 K C 178.420 -55 K CA 60.210 -55 K CB 32.350 -55 K CG 24.870 -55 K CD 29.050 -55 K CE 42.380 -55 K N 121.120 -56 E H 8.770 -56 E HA 4.110 -56 E HB2 2.090 -56 E HB3 1.960 -56 E HG2 2.510 -56 E HG3 2.330 -56 E C 180.170 -56 E CA 60.450 -56 E CB 28.800 -56 E CG 37.310 -56 E N 116.210 -57 E H 7.750 -57 E HA 3.990 -57 E HG2 2.360 -57 E HG3 2.360 -57 E C 179.470 -57 E CA 59.210 -57 E N 120.330 -58 L H 8.060 -58 L HA 4.000 -58 L HB2 2.130 -58 L HB3 2.130 -58 L HG 1.800 -58 L HD1 0.790 -58 L HD2 0.880 -58 L C 178.640 -58 L CA 58.130 -58 L CB 42.200 -58 L CG 26.790 -58 L CD1 23.640 -58 L CD2 25.700 -58 L N 118.930 -59 D H 8.360 -59 D HA 4.320 -59 D HB2 2.720 -59 D HB3 2.650 -59 D C 179.080 -59 D CA 57.320 -59 D CB 39.850 -59 D N 117.420 -60 A H 7.680 -60 A HA 4.170 -60 A HB 1.510 -60 A C 180.350 -60 A CA 54.920 -60 A CB 18.270 -60 A N 121.210 -61 I H 7.880 -61 I HA 3.670 -61 I HB 1.950 -61 I HG12 1.740 -61 I HD1 0.810 -61 I HG2 0.820 -61 I C 178.370 -61 I CA 65.260 -61 I CB 38.020 -61 I CD1 13.880 -61 I CG2 17.410 -61 I N 119.390 -62 I H 7.530 -62 I HA 3.420 -62 I HB 1.980 -62 I HG12 1.740 -62 I HG13 0.980 -62 I HD1 0.770 -62 I HG2 0.690 -62 I C 177.840 -62 I CA 65.240 -62 I CB 37.390 -62 I CG1 29.140 -62 I CD1 12.730 -62 I CG2 16.290 -62 I N 116.780 -63 E H 8.320 -63 E HA 4.000 -63 E HB2 2.170 -63 E HB3 2.080 -63 E HG2 2.410 -63 E HG3 2.310 -63 E C 178.370 -63 E CA 59.240 -63 E CB 29.780 -63 E N 117.090 -64 E H 7.410 -64 E HA 4.020 -64 E HB2 2.180 -64 E HB3 2.020 -64 E HG2 2.530 -64 E HG3 2.300 -64 E C 178.190 -64 E CA 58.840 -64 E N 114.240 -65 V H 7.260 -65 V HA 4.600 -65 V HB 2.480 -65 V HG1 0.890 -65 V HG2 0.850 -65 V C 175.930 -65 V CA 60.910 -65 V CB 33.020 -65 V CG1 19.020 -65 V CG2 21.810 -65 V N 106.130 -66 D H 7.720 -66 D HA 4.710 -66 D HB2 2.770 -66 D HB3 2.640 -66 D C 177.390 -66 D CA 53.610 -66 D CB 40.790 -66 D N 120.930 -67 E H 8.530 -67 E HA 4.230 -67 E HB2 2.240 -67 E HB3 2.040 -67 E HG2 2.370 -67 E HG3 2.270 -67 E C 177.040 -67 E CA 59.210 -67 E CB 31.620 -67 E N 126.580 -68 D H 8.000 -68 D HA 4.760 -68 D HB2 3.130 -68 D HB3 2.770 -68 D C 177.770 -68 D CA 52.400 -68 D CB 40.220 -68 D N 113.880 -69 G H 7.740 -69 G HA2 3.890 -69 G HA3 3.820 -69 G C 175.420 -69 G CA 47.120 -69 G N 108.080 -70 S H 8.550 -70 S HA 4.230 -70 S HB2 4.230 -70 S HB3 3.980 -70 S C 176.330 -70 S CA 60.100 -70 S CB 64.870 -70 S N 116.070 -71 G H 10.990 -71 G HA2 4.140 -71 G HA3 3.450 -71 G C 172.880 -71 G CA 45.660 -71 G N 115.910 -72 T H 7.680 -72 T HA 4.910 -72 T HB 3.680 -72 T HG2 1.040 -72 T C 173.700 -72 T CA 58.140 -72 T CB 73.670 -72 T CG2 22.160 -72 T N 106.790 -73 I H 9.130 -73 I HA 5.090 -73 I HB 1.990 -73 I HG12 1.620 -73 I HG13 0.850 -73 I HD1 0.850 -73 I HG2 1.280 -73 I C 176.390 -73 I CA 60.410 -73 I CB 40.570 -73 I CG1 27.410 -73 I CD1 13.170 -73 I CG2 18.020 -73 I N 124.050 -74 D H 9.520 -74 D HA 5.280 -74 D HB2 3.410 -74 D HB3 2.760 -74 D C 175.920 -74 D CA 53.150 -74 D CB 41.190 -74 D N 129.880 -75 F H 8.790 -75 F HA 3.470 -75 F HB2 2.480 -75 F HB3 1.990 -75 F HD1 6.690 -75 F HD2 6.680 -75 F HE1 7.110 -75 F HE2 7.080 -75 F C 176.550 -75 F CA 61.550 -75 F CB 38.460 -75 F N 117.380 -76 E H 7.750 -76 E HA 3.790 -76 E HB2 1.990 -76 E HB3 1.910 -76 E HG2 2.350 -76 E HG3 2.350 -76 E C 180.380 -76 E CA 58.970 -76 E CB 28.150 -76 E CG 35.930 -76 E N 115.290 -77 E H 8.210 -77 E HA 4.150 -77 E HB2 1.970 -77 E HB3 1.970 -77 E HG2 2.450 -77 E HG3 2.340 -77 E C 178.880 -77 E CA 57.930 -77 E CB 29.740 -77 E N 118.410 -78 F H 8.820 -78 F HA 4.000 -78 F HB2 3.490 -78 F HB3 3.190 -78 F C 177.390 -78 F CA 61.190 -78 F CB 39.940 -78 F N 121.100 -79 L H 8.000 -79 L HA 3.440 -79 L HB2 2.000 -79 L HB3 0.880 -79 L HG 1.110 -79 L HD1 0.560 -79 L HD2 0.600 -79 L C 179.230 -79 L CA 58.010 -79 L CB 40.940 -79 L CD1 25.880 -79 L CD2 23.360 -79 L N 117.730 -80 V H 7.280 -80 V HA 3.270 -80 V HB 2.430 -80 V HG1 0.830 -80 V HG2 1.070 -80 V C 178.260 -80 V CA 67.130 -80 V CB 31.050 -80 V CG1 21.320 -80 V CG2 23.910 -80 V N 117.840 -81 M H 7.900 -81 M HA 3.690 -81 M HB3 1.980 -81 M HG2 2.450 -81 M HE 1.800 -81 M C 178.390 -81 M CA 59.280 -81 M CB 33.320 -81 M CG 31.440 -81 M CE 17.290 -81 M N 118.830 -82 M H 8.040 -82 M HA 4.080 -82 M HB2 1.390 -82 M HB3 0.850 -82 M HG3 1.080 -82 M C 179.240 -82 M CA 56.080 -82 M CB 32.350 -82 M N 116.060 -83 V H 8.430 -83 V HA 3.650 -83 V HB 2.040 -83 V HG1 0.670 -83 V HG2 1.170 -83 V C 178.250 -83 V CA 67.100 -83 V CB 31.380 -83 V CG1 21.500 -83 V CG2 24.290 -83 V N 120.110 -84 R H 8.100 -84 R HA 4.030 -84 R HB2 1.820 -84 R HB3 1.820 -84 R HG3 1.570 -84 R HD2 3.010 -84 R HD3 3.010 -84 R C 178.790 -84 R CA 57.910 -84 R CB 29.970 -84 R N 118.400 -85 Q H 7.490 -85 Q HA 4.200 -85 Q C 177.990 -85 Q CA 57.360 -85 Q N 115.320 -86 M H 7.970 -86 M HA 4.010 -86 M HB3 2.140 -86 M HE 2.250 -86 M C 179.450 -86 M CA 59.250 -86 M CB 29.960 -86 M CE 17.240 -86 M N 117.930 -87 K H 8.060 -87 K HA 4.160 -87 K HB2 1.800 -87 K HB3 1.690 -87 K HG2 1.360 -87 K HG3 1.220 -87 K C 177.400 -87 K CA 57.890 -87 K CB 33.040 -87 K CG 25.390 -87 K N 118.900 -88 E H 7.860 -88 E HA 4.230 -88 E HB2 2.100 -88 E HB3 2.030 -88 E HG2 2.360 -88 E HG3 2.290 -88 E C 176.670 -88 E CA 57.270 -88 E CB 30.150 -88 E CG 36.270 -88 E N 119.220 -89 D H 8.080 -89 D HA 4.650 -89 D HB2 2.800 -89 D HB3 2.650 -89 D C 175.100 -89 D CA 54.490 -89 D CB 41.360 -89 D N 119.980 -90 A H 7.600 -90 A HA 4.130 -90 A HB 1.390 -90 A CA 54.010 -90 A CB 20.020 -90 A N 128.200 - -S2 -1 0.264686890942 A -2 0.312786186084 S -3 0.445537517599 M -4 0.637775374874 T -5 0.830035346954 D -6 0.870695724465 Q -7 0.879076561837 Q -8 0.872467826376 A -9 0.874714988925 E -10 0.869800524248 A -11 0.855544539561 R -12 0.832250337556 A -13 0.817309469864 F -14 0.833023233784 L -15 0.859389616658 S -16 0.89183063179 E -17 0.901013824276 E -18 0.904503948888 M -19 0.899279390611 I -20 0.892169955086 A -21 0.88010494494 E -22 0.867350389313 F -23 0.834430045253 K -24 0.836226404059 A -25 0.851048654758 A -26 0.894983356436 F -27 0.89859971638 D -28 0.874642957152 M -29 0.840853462749 F -30 0.814059063075 D -31 0.796733145051 A -32 0.770964567279 D -33 0.762835835544 G -34 0.772389703135 G -35 0.813289663946 G -36 0.843322580781 D -37 0.870774562057 I -38 0.883140194449 S -39 0.899855015757 T -40 0.895708797248 K -41 0.882851702486 E -42 0.871919917081 L -43 0.875131642305 G -44 0.89336193198 T -45 0.906836212298 V -46 0.91318705445 M -47 0.898046353982 R -48 0.851132135272 M -49 0.793922536163 L -50 0.746585400352 G -51 0.73691541092 Q -52 0.726720101505 N -53 0.754521209907 P -54 0.792766388467 T -55 0.864400707881 K -56 0.898441993497 E -57 0.907452398962 E -58 0.901038763932 L -59 0.899043989036 D -60 0.896219945146 A -61 0.901700613154 I -62 0.906905155602 I -63 0.908503481286 E -64 0.897729259641 E -65 0.876713159008 V -66 0.847874482279 D -67 0.825857573957 E -68 0.8002344343 D -69 0.79730264782 G -70 0.814408481905 S -71 0.850480878994 G -72 0.878519484526 T -73 0.887400549002 I -74 0.898176285495 D -75 0.906312103005 F -76 0.909374681773 E -77 0.901986832766 E -78 0.902901120654 F -79 0.910418333534 L -80 0.916575980933 V -81 0.91254002248 M -82 0.898683803728 M -83 0.887695939859 V -84 0.882473635329 R -85 0.875897535981 Q -86 0.862810527656 M -87 0.801052462117 K -88 0.748010826238 E -89 0.704406675227 D -90 0.698631260323 A - -pH -6.85 diff --git a/train_model/shifts/R028_bmr4082.tab b/train_model/shifts/R028_bmr4082.tab deleted file mode 100644 index a2d7135..0000000 --- a/train_model/shifts/R028_bmr4082.tab +++ /dev/null @@ -1,1355 +0,0 @@ -DATA SEQUENCE GWNAYIDNLMADGTCQDAAIVGYKDSPSVWAAVPGKTFVNITPAEVGVLVGKDRSSFYVNGLTLGGQKCSVIRDSLLQDGEFSMDLRTKSTGGAPTFNVTVTKTDKTLVLLMGKEGVHGGLINKKCYEMASHLRRSQY - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -2 G HA2 3.790 -2 G HA3 3.790 -2 G CA 45.760 -3 W H 8.000 -3 W HA 4.590 -3 W HB2 3.420 -3 W HB3 3.020 -3 W HD1 7.340 -3 W HE1 9.560 -3 W HE3 6.810 -3 W HZ2 7.520 -3 W HZ3 5.980 -3 W HH2 6.610 -3 W CA 58.960 -3 W CB 30.060 -3 W CE3 114.960 -3 W CZ2 119.060 -3 W CZ3 123.560 -3 W CH2 121.060 -3 W N 120.820 -3 W NE1 129.700 -4 N H 8.560 -4 N HA 4.290 -4 N HB2 2.900 -4 N HB3 2.820 -4 N HD21 7.910 -4 N HD22 7.090 -4 N CA 56.460 -4 N CB 37.560 -4 N N 115.620 -4 N ND2 114.700 -5 A H 7.700 -5 A HA 4.090 -5 A HB 1.160 -5 A CA 54.660 -5 A CB 17.560 -5 A N 121.420 -6 Y H 7.280 -6 Y HA 4.280 -6 Y HB2 3.220 -6 Y HB3 3.220 -6 Y HD1 7.330 -6 Y HD2 7.330 -6 Y HE1 6.560 -6 Y HE2 6.560 -6 Y CA 60.760 -6 Y CB 37.560 -6 Y CD1 132.360 -6 Y CD2 132.360 -6 Y CE1 117.760 -6 Y CE2 117.760 -6 Y N 115.820 -7 I H 7.140 -7 I HA 3.640 -7 I HB 2.440 -7 I HG12 1.830 -7 I HG13 1.180 -7 I HG2 0.820 -7 I HD1 0.600 -7 I CA 61.860 -7 I CB 34.360 -7 I CG1 28.260 -7 I CG2 18.960 -7 I CD1 8.460 -7 I N 118.120 -8 D H 8.100 -8 D HA 4.220 -8 D HB2 2.710 -8 D HB3 2.600 -8 D CA 57.560 -8 D CB 39.560 -8 D N 119.020 -9 N H 7.760 -9 N HA 4.360 -9 N HB2 2.870 -9 N HB3 2.680 -9 N HD21 7.440 -9 N HD22 6.820 -9 N CA 56.760 -9 N CB 38.760 -9 N N 117.320 -9 N ND2 112.000 -10 L H 8.030 -10 L HA 4.080 -10 L HB2 2.060 -10 L HB3 2.060 -10 L HG 2.000 -10 L HD1 0.960 -10 L HD2 0.860 -10 L CA 57.760 -10 L CB 42.360 -10 L CG 26.760 -10 L CD1 23.160 -10 L CD2 25.460 -10 L N 120.520 -11 M H 7.800 -11 M HA 4.650 -11 M HB2 2.040 -11 M HB3 2.040 -11 M HG2 2.500 -11 M HG3 2.310 -11 M CA 54.360 -11 M CB 31.960 -11 M CG 33.060 -11 M N 113.820 -12 A H 7.450 -12 A HA 4.060 -12 A HB 1.530 -12 A CA 55.860 -12 A CB 18.860 -12 A N 123.620 -13 D H 8.590 -13 D HA 4.470 -13 D HB2 3.180 -13 D HB3 2.680 -13 D CA 54.060 -13 D N 113.620 -14 G H 7.570 -14 G HA2 4.180 -14 G HA3 4.180 -14 G CA 46.560 -14 G N 105.920 -15 T H 8.000 -15 T HA 4.280 -15 T HB 4.290 -15 T HG2 1.170 -15 T CA 63.860 -15 T CB 70.960 -15 T CG2 21.960 -15 T N 109.920 -16 C H 8.240 -16 C HA 5.080 -16 C HB2 3.050 -16 C HB3 2.720 -16 C CA 59.260 -16 C CB 30.560 -16 C N 116.720 -17 Q H 8.770 -17 Q HA 4.690 -17 Q HB2 2.000 -17 Q HB3 1.510 -17 Q HG2 1.400 -17 Q HG3 1.400 -17 Q HE21 6.820 -17 Q HE22 6.820 -17 Q CA 53.560 -17 Q CB 30.560 -17 Q CG 37.860 -17 Q N 115.020 -17 Q NE2 111.100 -18 D H 7.660 -18 D HA 4.690 -18 D HB2 2.120 -18 D HB3 1.810 -18 D CA 53.260 -18 D CB 44.260 -18 D N 119.520 -19 A H 9.190 -19 A HA 5.550 -19 A HB 1.410 -19 A CA 51.660 -19 A CB 23.560 -19 A N 126.220 -20 A H 8.780 -20 A HA 5.130 -20 A HB 1.280 -20 A CA 51.660 -20 A CB 23.960 -20 A N 117.720 -21 I H 8.650 -21 I HA 4.690 -21 I HB 1.450 -21 I HG12 1.600 -21 I HG13 1.600 -21 I HG2 0.390 -21 I HD1 1.020 -21 I CA 60.460 -21 I CB 41.060 -21 I CG1 28.460 -21 I CG2 17.560 -21 I CD1 14.760 -21 I N 118.520 -22 V H 9.100 -22 V HA 4.090 -22 V HB 1.600 -22 V HG1 0.590 -22 V HG2 0.470 -22 V CA 59.960 -22 V CG1 22.460 -22 V CG2 20.560 -22 V N 128.120 -23 G H 8.040 -23 G HA2 3.660 -23 G HA3 2.990 -23 G CA 45.560 -23 G N 114.220 -24 Y H 6.730 -24 Y HA 4.720 -24 Y HB2 2.970 -24 Y HB3 2.050 -24 Y HD1 6.600 -24 Y HD2 6.600 -24 Y HE1 6.700 -24 Y HE2 6.700 -24 Y CA 55.860 -24 Y CB 40.460 -24 Y CD1 132.960 -24 Y CD2 132.960 -24 Y CE1 117.860 -24 Y CE2 117.860 -24 Y N 115.220 -25 K H 7.590 -25 K HA 3.980 -25 K HB2 1.520 -25 K HB3 1.460 -25 K HG2 0.810 -25 K HG3 0.810 -25 K HD2 1.170 -25 K HD3 1.170 -25 K HE2 2.880 -25 K HE3 2.880 -25 K CA 55.760 -25 K CB 32.260 -25 K CG 25.160 -25 K CD 21.860 -25 K CE 41.660 -25 K N 122.620 -26 D H 8.390 -26 D HA 4.150 -26 D HB2 2.780 -26 D HB3 2.670 -26 D CA 56.460 -26 D CB 39.960 -26 D N 116.820 -27 S H 8.100 -27 S HA 4.680 -27 S HB2 3.890 -27 S HB3 3.740 -27 S CA 55.260 -27 S CB 62.960 -28 P HA 4.520 -28 P HB2 2.130 -28 P HB3 1.620 -28 P HG2 1.980 -28 P HG3 1.810 -28 P HD2 3.770 -28 P HD3 3.730 -28 P CA 63.060 -28 P CB 32.560 -28 P CG 27.660 -28 P CD 50.160 -29 S H 7.960 -29 S HA 4.510 -29 S HB2 3.970 -29 S HB3 3.820 -29 S CA 57.360 -29 S CB 65.360 -29 S N 113.020 -30 V H 8.910 -30 V HA 3.750 -30 V HB 2.170 -30 V HG1 0.950 -30 V HG2 0.800 -30 V CA 64.060 -30 V CB 31.960 -30 V CG1 22.360 -30 V CG2 22.860 -30 V N 122.420 -31 W H 9.070 -31 W HA 4.760 -31 W HB2 2.460 -31 W HB3 2.460 -31 W HD1 6.810 -31 W HE1 10.000 -31 W HE3 5.250 -31 W HZ2 7.320 -31 W HZ3 6.210 -31 W HH2 6.970 -31 W CA 56.860 -31 W CB 28.260 -31 W CD1 124.260 -31 W CZ3 121.860 -31 W CH2 123.060 -31 W NE1 127.400 -32 A H 7.920 -32 A HA 4.610 -32 A HB 1.480 -32 A CA 52.560 -32 A CB 23.060 -32 A N 118.120 -33 A H 8.430 -33 A HA 5.200 -33 A HB 1.460 -33 A CA 51.560 -33 A CB 22.160 -33 A N 120.820 -34 V H 7.490 -34 V HA 4.240 -34 V HB 2.350 -34 V HG1 1.290 -34 V HG2 1.000 -34 V CA 61.060 -34 V CB 32.260 -34 V CG1 23.260 -34 V CG2 21.160 -35 P HA 4.240 -35 P HB2 2.280 -35 P HB3 1.880 -35 P HG2 2.110 -35 P HG3 2.020 -35 P HD2 4.140 -35 P HD3 3.770 -35 P CA 63.260 -35 P CG 27.560 -35 P CD 51.060 -36 G H 8.770 -36 G HA2 3.990 -36 G HA3 3.770 -36 G CA 46.060 -36 G N 107.120 -37 K H 6.570 -37 K HA 4.710 -37 K HB2 1.850 -37 K HB3 1.850 -37 K HG2 1.270 -37 K HG3 1.200 -37 K HD2 1.560 -37 K HD3 1.440 -37 K CA 53.060 -37 K CB 27.760 -37 K N 118.520 -38 T H 8.280 -38 T HA 4.330 -38 T HB 3.620 -38 T HG2 1.030 -38 T CA 64.960 -38 T CB 69.960 -38 T CG2 23.060 -38 T N 118.920 -39 F H 9.840 -39 F HA 4.180 -39 F HB2 2.970 -39 F HB3 2.860 -39 F HD1 6.670 -39 F HD2 6.670 -39 F HE1 6.860 -39 F HE2 6.860 -39 F HZ 6.930 -39 F CA 57.160 -39 F CB 37.560 -39 F CD1 129.060 -39 F CD2 129.060 -39 F CE1 130.460 -39 F CE2 130.460 -39 F CZ 128.260 -39 F N 124.720 -40 V H 9.750 -40 V HA 3.640 -40 V HB 2.020 -40 V HG1 0.990 -40 V HG2 0.750 -40 V CA 63.360 -40 V CB 31.060 -40 V CG1 21.860 -40 V CG2 19.260 -40 V N 119.120 -41 N H 7.680 -41 N HA 4.850 -41 N HB2 2.940 -41 N HB3 2.790 -41 N HD21 7.740 -41 N HD22 6.910 -41 N CA 52.660 -41 N CB 38.960 -41 N N 116.020 -41 N ND2 118.300 -42 I H 7.790 -42 I HA 4.210 -42 I HB 1.580 -42 I HG12 1.890 -42 I HG13 1.070 -42 I HG2 0.720 -42 I HD1 0.580 -42 I CA 63.060 -42 I CB 38.260 -42 I CG1 30.860 -42 I CG2 17.760 -42 I CD1 15.660 -42 I N 123.320 -43 T H 8.360 -43 T HA 4.890 -43 T HB 4.660 -43 T HG2 1.240 -43 T CA 58.760 -43 T CB 69.560 -43 T CG2 22.260 -44 P HA 3.920 -44 P HB2 2.230 -44 P HB3 1.960 -44 P HG2 1.090 -44 P HG3 1.820 -44 P CA 65.560 -44 P CB 32.160 -45 A H 8.210 -45 A HA 4.080 -45 A HB 1.360 -45 A CA 55.660 -45 A CB 17.960 -45 A N 120.220 -46 E H 7.820 -46 E HA 3.990 -46 E HB2 1.790 -46 E HB3 1.690 -46 E CA 59.260 -46 E CB 33.660 -46 E N 118.920 -47 V H 8.030 -47 V HA 3.230 -47 V HB 2.060 -47 V HG1 0.830 -47 V HG2 0.760 -47 V CA 67.560 -47 V CG1 21.660 -47 V CG2 23.860 -47 V N 120.420 -48 G H 8.160 -48 G HA2 3.750 -48 G HA3 3.750 -48 G CA 46.560 -48 G N 110.920 -49 V H 7.330 -49 V HA 3.730 -49 V HB 2.090 -49 V HG1 1.080 -49 V HG2 1.080 -49 V CA 65.860 -49 V CB 31.960 -49 V CG1 22.460 -49 V CG2 21.960 -49 V N 119.720 -50 L H 7.350 -50 L HA 3.730 -50 L HB2 2.050 -50 L HB3 1.060 -50 L HG 1.680 -50 L HD1 0.590 -50 L HD2 0.590 -50 L CA 58.760 -50 L CB 42.360 -50 L CG 26.660 -50 L CD1 24.660 -50 L CD2 25.860 -50 L N 118.220 -51 V H 7.550 -51 V HA 4.320 -51 V HB 2.250 -51 V HG1 0.790 -51 V HG2 0.240 -51 V CA 60.660 -51 V CG1 17.960 -51 V CG2 21.460 -52 G H 7.180 -52 G HA2 4.090 -52 G HA3 3.950 -52 G CA 45.560 -52 G N 109.920 -53 K H 8.040 -53 K HA 3.960 -53 K HB2 1.740 -53 K HB3 1.740 -53 K HG2 1.440 -53 K HG3 1.440 -53 K HD2 1.650 -53 K HD3 1.650 -53 K HE2 2.940 -53 K HE3 2.940 -53 K CA 57.760 -53 K CB 33.060 -53 K CG 24.960 -53 K CD 29.060 -53 K CE 41.960 -53 K N 115.820 -54 D H 7.740 -54 D HA 4.500 -54 D HB2 2.780 -54 D HB3 2.520 -54 D CA 53.660 -54 D CB 39.960 -54 D N 116.720 -55 R H 8.630 -55 R HA 3.860 -55 R HB2 2.100 -55 R HB3 1.520 -55 R HG2 1.090 -55 R HG3 1.090 -55 R HD2 3.080 -55 R HD3 2.920 -55 R CA 52.360 -55 R CB 27.860 -55 R CD 41.760 -55 R N 126.020 -56 S H 8.290 -56 S HA 4.530 -56 S HB2 3.840 -56 S HB3 3.840 -56 S CA 59.960 -56 S CB 64.160 -56 S N 113.220 -57 S H 8.860 -57 S HA 4.310 -57 S HB2 3.920 -57 S HB3 3.820 -57 S CA 61.560 -57 S CB 63.860 -57 S N 120.820 -58 F H 7.860 -58 F HA 3.970 -58 F HB2 2.950 -58 F HB3 2.740 -58 F HD1 6.720 -58 F HD2 6.720 -58 F HE1 7.010 -58 F HE2 7.010 -58 F HZ 7.210 -58 F CA 58.660 -58 F CB 37.560 -58 F CD1 130.160 -58 F CD2 130.160 -58 F CE1 131.260 -58 F CE2 131.260 -58 F CZ 132.760 -58 F N 117.520 -59 Y H 8.050 -59 Y HA 4.460 -59 Y HB2 3.260 -59 Y HB3 3.040 -59 Y HD1 7.390 -59 Y HD2 7.390 -59 Y HE1 6.960 -59 Y HE2 6.960 -59 Y CA 61.460 -59 Y CB 37.560 -59 Y CD1 132.760 -59 Y CD2 132.760 -59 Y CE1 118.360 -59 Y CE2 118.360 -59 Y N 120.420 -60 V H 7.580 -60 V HA 4.050 -60 V HB 2.060 -60 V HG1 0.980 -60 V HG2 0.980 -60 V CA 63.860 -60 V CB 32.860 -60 V CG1 21.360 -60 V CG2 21.060 -60 V N 117.120 -61 N H 8.190 -61 N HA 4.800 -61 N HB2 2.850 -61 N HB3 2.670 -61 N HD21 7.600 -61 N HD22 7.070 -61 N CA 53.760 -61 N N 114.620 -61 N ND2 113.900 -62 G H 7.460 -62 G HA2 4.420 -62 G HA3 3.970 -62 G CA 45.260 -62 G N 107.620 -63 L H 8.070 -63 L HA 4.660 -63 L HB2 1.660 -63 L HB3 1.660 -63 L HG 1.040 -63 L HD1 0.330 -63 L HD2 0.100 -63 L CA 54.160 -63 L CB 42.760 -63 L CG 25.760 -63 L CD1 24.060 -63 L CD2 26.960 -63 L N 113.920 -64 T H 8.300 -64 T HA 5.300 -64 T HB 3.500 -64 T HG2 0.910 -64 T CA 59.760 -64 T CB 71.860 -64 T CG2 21.360 -64 T N 109.920 -65 L H 7.920 -65 L HA 4.290 -65 L HB2 1.640 -65 L HB3 0.880 -65 L HG 1.300 -65 L HD1 0.630 -65 L HD2 0.630 -65 L CA 53.160 -65 L CG 25.860 -65 L CD1 24.160 -65 L CD2 26.960 -65 L N 118.520 -66 G H 10.980 -66 G HA2 3.870 -66 G HA3 3.400 -66 G CA 46.360 -66 G N 117.320 -67 G H 9.450 -67 G HA2 4.250 -67 G HA3 3.360 -67 G CA 44.660 -67 G N 105.120 -68 Q H 7.720 -68 Q HA 4.360 -68 Q HB2 2.400 -68 Q HB3 2.100 -68 Q HG2 2.140 -68 Q HG3 2.140 -68 Q HE21 8.110 -68 Q HE22 7.020 -68 Q CA 53.860 -68 Q CB 29.160 -68 Q CG 36.860 -68 Q N 121.020 -68 Q NE2 117.000 -69 K H 9.250 -69 K HA 4.300 -69 K HB2 1.030 -69 K HB3 1.030 -69 K HG2 1.530 -69 K HG3 1.370 -69 K HD2 1.810 -69 K HD3 1.620 -69 K HE2 2.910 -69 K HE3 2.910 -69 K CA 58.060 -69 K CB 32.360 -69 K CG 25.460 -69 K CD 28.960 -69 K CE 41.560 -69 K N 130.120 -70 C H 9.160 -70 C HA 5.180 -70 C HB2 2.570 -70 C HB3 2.430 -70 C CA 58.060 -70 C CB 33.160 -70 C N 120.220 -71 S H 9.510 -71 S HA 4.860 -71 S HB2 3.750 -71 S HB3 3.630 -71 S CA 56.960 -71 S CB 64.860 -71 S N 117.320 -72 V H 9.090 -72 V HA 3.760 -72 V HB 1.580 -72 V HG1 0.440 -72 V HG2 0.280 -72 V CA 63.360 -72 V CB 31.960 -72 V CG1 21.360 -72 V CG2 21.260 -72 V N 124.120 -73 I H 8.850 -73 I HA 4.120 -73 I HB 1.580 -73 I HG12 1.320 -73 I HG13 1.110 -73 I HG2 0.910 -73 I HD1 0.650 -73 I CA 61.660 -73 I CB 37.860 -73 I CG1 27.660 -73 I CG2 17.360 -73 I CD1 11.660 -73 I N 127.920 -74 R H 7.850 -74 R HA 4.650 -74 R HB2 1.820 -74 R HB3 1.820 -74 R HG2 1.580 -74 R HG3 1.430 -74 R HD2 3.210 -74 R HD3 3.080 -74 R CA 56.060 -74 R CB 33.660 -74 R CG 26.760 -74 R CD 42.760 -74 R N 117.520 -75 D H 9.030 -75 D HA 5.030 -75 D HB2 3.060 -75 D HB3 2.340 -75 D CA 53.560 -75 D CB 42.660 -75 D N 124.120 -76 S H 8.210 -76 S HA 4.920 -76 S HB2 4.070 -76 S HB3 3.830 -76 S CA 56.360 -76 S CB 64.160 -76 S N 123.220 -77 L H 7.910 -77 L HA 3.670 -77 L HB2 1.640 -77 L HB3 1.330 -77 L HG 1.530 -77 L HD1 0.630 -77 L HD2 0.630 -77 L CA 57.660 -77 L CB 43.660 -77 L CG 26.860 -77 L CD1 24.760 -77 L CD2 26.360 -77 L N 123.620 -78 L H 7.590 -78 L HA 4.480 -78 L HB2 1.760 -78 L HB3 1.640 -78 L HG 1.560 -78 L HD1 0.820 -78 L HD2 0.660 -78 L CA 52.760 -78 L CB 40.560 -78 L CG 29.360 -78 L CD1 25.760 -78 L CD2 21.860 -78 L N 122.320 -79 Q H 7.340 -79 Q HA 4.230 -79 Q HB2 2.070 -79 Q HB3 1.980 -79 Q HG2 2.260 -79 Q HG3 2.260 -79 Q HE21 7.580 -79 Q HE22 6.860 -79 Q CA 55.760 -79 Q CB 29.960 -79 Q CG 33.760 -79 Q N 120.820 -79 Q NE2 113.300 -80 D H 8.630 -80 D HA 3.870 -80 D HB2 2.520 -80 D HB3 2.520 -80 D CA 55.760 -81 G H 6.880 -81 G HA2 4.120 -81 G HA3 3.620 -81 G CA 45.160 -82 E H 7.360 -82 E HA 4.420 -82 E HB2 2.070 -82 E HB3 1.820 -82 E HG2 2.100 -82 E HG3 2.100 -82 E CA 57.860 -82 E CB 31.960 -82 E CG 36.360 -82 E N 120.420 -83 F H 8.020 -83 F HA 4.880 -83 F HB2 3.600 -83 F HB3 3.380 -83 F HD1 7.330 -83 F HD2 7.330 -83 F HE1 7.020 -83 F HE2 7.020 -83 F CA 57.360 -83 F CB 37.560 -83 F N 112.820 -84 S H 7.040 -84 S HA 5.780 -84 S HB2 3.730 -84 S HB3 3.660 -84 S CA 57.160 -84 S CB 68.060 -84 S N 109.620 -85 M H 9.370 -85 M HA 5.010 -85 M HB2 2.210 -85 M HB3 1.890 -85 M HG2 2.460 -85 M HG3 2.260 -85 M HE 1.510 -85 M CA 54.660 -85 M CB 39.460 -85 M CG 32.160 -85 M CE 37.260 -85 M N 121.120 -86 D H 8.890 -86 D HA 5.800 -86 D HB2 3.160 -86 D HB3 2.410 -86 D CA 52.960 -86 D CB 42.160 -86 D N 124.420 -87 L H 9.900 -87 L HA 5.340 -87 L HB2 1.750 -87 L HB3 1.350 -87 L HG 1.440 -87 L HD1 0.660 -87 L HD2 0.660 -87 L CA 54.160 -87 L CB 46.960 -87 L CG 27.960 -87 L CD1 27.960 -87 L CD2 27.960 -87 L N 122.020 -88 R H 8.690 -88 R HA 5.430 -88 R HB2 1.760 -88 R HB3 1.680 -88 R HG2 1.850 -88 R HG3 1.520 -88 R HD2 3.120 -88 R HD3 3.120 -88 R CA 54.660 -88 R CB 34.160 -88 R CG 27.260 -88 R CD 43.560 -88 R N 120.220 -89 T H 9.190 -89 T HA 4.690 -89 T HB 4.500 -89 T HG2 1.430 -89 T CA 63.260 -89 T CB 69.560 -89 T CG2 23.260 -89 T N 116.020 -90 K H 8.080 -90 K HA 4.500 -90 K HB2 1.700 -90 K HB3 1.430 -90 K HG2 1.290 -90 K HG3 1.290 -90 K HD2 1.560 -90 K HD3 1.560 -90 K HE2 2.800 -90 K HE3 2.800 -90 K CA 55.360 -90 K CB 33.860 -90 K CG 25.460 -90 K CD 29.360 -90 K CE 41.960 -90 K N 119.220 -91 S H 8.440 -91 S HA 4.630 -91 S HB2 3.720 -91 S HB3 3.530 -91 S CA 56.560 -91 S CB 65.260 -91 S N 118.920 -92 T H 8.280 -92 T HA 4.590 -92 T HB 4.160 -92 T HG2 1.160 -92 T CA 61.360 -92 T CG2 21.460 -92 T N 114.620 -93 G H 8.880 -93 G HA2 3.870 -93 G HA3 3.870 -93 G CA 46.460 -93 G N 111.020 -94 G H 8.680 -94 G HA2 3.950 -94 G HA3 3.670 -94 G CA 45.160 -94 G N 108.720 -95 A H 7.180 -95 A HA 4.490 -95 A HB 1.490 -95 A CA 50.860 -95 A CB 17.460 -96 P HA 4.250 -96 P HB2 2.000 -96 P HB3 1.330 -96 P HG2 1.920 -96 P HG3 1.920 -96 P HD2 3.750 -96 P HD3 3.540 -96 P CA 63.060 -96 P CB 32.360 -96 P CG 27.360 -96 P CD 50.160 -97 T H 7.690 -97 T HA 3.670 -97 T HB 4.110 -97 T HG2 1.000 -97 T CA 59.560 -97 T CB 71.360 -97 T CG2 21.760 -97 T N 110.320 -98 F H 8.350 -98 F HA 4.900 -98 F HB2 3.430 -98 F HB3 2.650 -98 F HD1 7.080 -98 F HD2 7.080 -98 F HE1 7.220 -98 F HE2 7.220 -98 F HZ 7.310 -98 F CA 55.360 -98 F CB 41.660 -98 F CE1 130.460 -98 F CE2 130.460 -98 F N 118.520 -99 N H 8.900 -99 N HA 5.250 -99 N HB2 3.110 -99 N HB3 2.480 -99 N HD21 7.710 -99 N HD22 6.990 -99 N CA 54.560 -99 N CB 40.160 -99 N N 120.220 -99 N ND2 115.100 -100 V H 8.590 -100 V HA 5.560 -100 V HB 1.790 -100 V HG1 1.050 -100 V HG2 0.880 -100 V CA 59.360 -100 V CB 37.360 -100 V CG1 22.860 -100 V CG2 21.360 -100 V N 122.420 -101 T H 8.450 -101 T HA 5.620 -101 T HB 3.540 -101 T HG2 1.430 -101 T CA 62.960 -101 T CB 73.660 -101 T CG2 23.460 -101 T N 121.820 -102 V H 9.080 -102 V HA 5.150 -102 V HB 1.760 -102 V HG1 0.740 -102 V HG2 0.670 -102 V CA 59.560 -102 V CB 34.860 -102 V CG1 22.260 -102 V CG2 21.360 -102 V N 126.620 -103 T H 9.250 -103 T HA 5.390 -103 T HB 3.880 -103 T HG2 1.150 -103 T CA 60.160 -103 T CB 71.860 -103 T CG2 22.760 -103 T N 119.320 -104 K H 8.200 -104 K HA 5.090 -104 K HB2 1.680 -104 K HB3 1.140 -104 K HG2 1.520 -104 K HG3 0.950 -104 K HD2 1.270 -104 K HD3 1.040 -104 K HE2 2.730 -104 K HE3 2.600 -104 K CA 54.960 -104 K CB 37.260 -104 K CG 23.760 -104 K CD 29.860 -104 K CE 40.860 -104 K N 123.520 -105 T H 9.630 -105 T HA 4.510 -105 T HB 4.790 -105 T HG2 1.020 -105 T CA 60.660 -105 T CB 67.360 -105 T CG2 22.360 -105 T N 119.820 -106 D H 9.080 -106 D HA 4.390 -106 D HB2 2.570 -106 D HB3 2.340 -106 D CA 58.860 -106 D CB 41.760 -106 D N 121.020 -107 K H 8.500 -107 K HA 4.040 -107 K HB2 1.950 -107 K HB3 1.950 -107 K HG2 1.390 -107 K HG3 1.240 -107 K HD2 1.830 -107 K HD3 1.650 -107 K HE2 3.000 -107 K HE3 3.000 -107 K CA 55.460 -107 K CB 36.260 -107 K CG 25.860 -107 K CD 29.060 -107 K CE 41.960 -107 K N 110.720 -108 T H 7.770 -108 T HA 5.270 -108 T HB 3.270 -108 T HG2 0.250 -108 T CA 59.860 -108 T CB 71.960 -108 T CG2 21.360 -108 T N 111.520 -109 L H 9.040 -109 L HA 5.140 -109 L HB2 1.340 -109 L HB3 0.820 -109 L HG 1.380 -109 L HD1 0.440 -109 L HD2 0.280 -109 L CA 55.160 -109 L CB 44.160 -109 L CG 26.560 -109 L CD1 27.160 -109 L CD2 23.060 -109 L N 116.020 -110 V H 8.730 -110 V HA 4.530 -110 V HB 2.000 -110 V HG1 0.820 -110 V HG2 0.640 -110 V CA 61.060 -110 V CB 32.060 -110 V CG1 21.860 -110 V CG2 21.760 -110 V N 122.320 -111 L H 8.830 -111 L HA 5.090 -111 L HB2 0.480 -111 L HB3 0.480 -111 L HG 1.160 -111 L HD1 0.330 -111 L HD2 0.040 -111 L CA 55.460 -111 L CB 44.160 -111 L CG 29.060 -111 L CD1 27.060 -111 L CD2 29.060 -111 L N 124.720 -112 L H 8.210 -112 L HA 5.200 -112 L HB2 1.820 -112 L HB3 1.440 -112 L HG 1.730 -112 L HD1 1.230 -112 L HD2 1.200 -112 L CA 53.960 -112 L CB 48.860 -112 L CG 27.660 -112 L CD1 26.960 -112 L CD2 25.460 -112 L N 119.520 -113 M H 8.600 -113 M HA 5.440 -113 M HB2 1.980 -113 M HB3 1.640 -113 M HG2 2.460 -113 M HG3 2.320 -113 M HE 2.180 -113 M CA 53.760 -113 M CG 30.060 -113 M CE 34.960 -113 M N 122.620 -114 G H 9.580 -114 G HA2 4.720 -114 G HA3 4.010 -114 G CA 46.160 -114 G N 114.720 -115 K H 7.840 -115 K HA 4.100 -115 K HB2 1.980 -115 K HB3 1.680 -115 K HG2 1.140 -115 K HG3 1.030 -115 K HD2 1.680 -115 K HD3 1.590 -115 K HE2 2.810 -115 K HE3 2.610 -115 K CA 57.360 -115 K CB 34.160 -115 K CG 28.060 -115 K CD 29.360 -115 K CE 41.860 -115 K N 117.520 -116 E H 9.200 -116 E HA 4.130 -116 E HB2 2.210 -116 E HB3 2.020 -116 E HG2 2.290 -116 E HG3 2.290 -116 E CA 58.260 -116 E N 122.720 -117 G H 9.260 -117 G HA2 4.150 -117 G HA3 3.720 -117 G CA 45.560 -117 G N 113.920 -118 V H 7.440 -118 V HA 4.010 -118 V HB 2.080 -118 V HG1 1.190 -118 V HG2 1.110 -118 V CA 63.560 -118 V CB 31.960 -118 V CG1 17.960 -118 V CG2 21.960 -118 V N 121.220 -119 H H 8.820 -119 H HA 4.250 -119 H HB2 3.280 -119 H HB3 3.120 -119 H CA 58.260 -119 H N 129.420 -120 G H 8.810 -120 G HA2 3.890 -120 G HA3 3.630 -120 G CA 47.160 -120 G N 112.320 -121 G H 9.730 -121 G HA2 3.930 -121 G HA3 3.930 -121 G CA 46.760 -121 G N 112.120 -122 L H 7.150 -122 L HA 4.180 -122 L HB2 1.750 -122 L HB3 1.750 -122 L HG 1.590 -122 L HD1 1.000 -122 L HD2 0.900 -122 L CA 57.860 -122 L CB 41.760 -122 L CG 27.360 -122 L CD1 24.260 -122 L CD2 25.060 -122 L N 123.520 -123 I H 7.000 -123 I HA 3.570 -123 I HB 2.130 -123 I HG12 1.550 -123 I HG13 1.290 -123 I HG2 0.880 -123 I HD1 0.800 -123 I CA 62.060 -123 I CB 36.260 -123 I CG1 27.460 -123 I CG2 18.560 -123 I CD1 12.760 -123 I N 118.720 -124 N H 8.240 -124 N HA 4.300 -124 N HB2 2.850 -124 N HB3 2.620 -124 N HD21 9.360 -124 N HD22 6.300 -124 N CA 57.460 -124 N CB 39.860 -124 N N 118.920 -124 N ND2 116.600 -125 K H 7.810 -125 K HA 4.010 -125 K HB2 1.940 -125 K HB3 1.940 -125 K HG2 1.530 -125 K HG3 1.530 -125 K HD2 2.200 -125 K HD3 2.070 -125 K HE2 2.630 -125 K HE3 2.360 -125 K CA 59.360 -125 K CB 32.460 -125 K CD 29.460 -125 K CE 36.860 -125 K N 118.820 -126 K H 8.040 -126 K HA 4.040 -126 K HB2 1.760 -126 K HB3 1.680 -126 K HG2 1.440 -126 K HG3 1.440 -126 K HD2 1.660 -126 K HD3 1.660 -126 K HE2 2.950 -126 K HE3 2.950 -126 K CA 59.560 -126 K CB 33.360 -126 K CG 24.960 -126 K CD 28.960 -126 K CE 41.760 -126 K N 118.320 -127 C H 8.350 -127 C HA 3.810 -127 C HB2 3.020 -127 C HB3 2.920 -127 C CA 62.160 -127 C CB 26.360 -127 C N 120.020 -128 Y H 9.130 -128 Y HA 4.040 -128 Y HB2 3.180 -128 Y HB3 3.180 -128 Y HD1 7.070 -128 Y HD2 7.070 -128 Y HE1 6.880 -128 Y HE2 6.880 -128 Y CA 61.860 -128 Y CB 38.560 -128 Y CD1 133.060 -128 Y CD2 133.060 -128 Y CE1 118.060 -128 Y CE2 118.060 -128 Y N 120.420 -129 E H 8.750 -129 E HA 3.990 -129 E HB2 2.200 -129 E HB3 2.080 -129 E HG2 2.610 -129 E HG3 2.360 -129 E CA 59.760 -129 E CB 29.160 -129 E CG 36.960 -129 E N 120.120 -130 M H 7.570 -130 M HA 4.720 -130 M HB2 2.180 -130 M HB3 2.180 -130 M HG2 2.630 -130 M HG3 2.280 -130 M CA 56.760 -130 M CB 31.060 -130 M CG 31.760 -130 M N 119.220 -131 A H 8.450 -131 A HA 3.770 -131 A HB 1.380 -131 A CA 55.460 -131 A CB 17.460 -131 A N 121.820 -132 S H 8.380 -132 S HA 3.980 -132 S HB2 3.830 -132 S HB3 3.830 -132 S CA 61.560 -132 S CB 63.460 -132 S N 112.520 -133 H H 7.730 -133 H HA 4.310 -133 H HB2 3.480 -133 H HB3 3.280 -133 H CA 59.660 -133 H CB 29.860 -133 H N 121.520 -134 L H 8.300 -134 L HA 3.970 -134 L HB2 1.970 -134 L HB3 1.360 -134 L HG 1.680 -134 L HD1 0.670 -134 L HD2 0.670 -134 L CA 58.960 -134 L CB 41.260 -134 L CG 27.860 -134 L CD1 26.160 -134 L CD2 23.260 -134 L N 120.620 -135 R H 8.750 -135 R HA 4.410 -135 R HB2 1.880 -135 R HB3 1.880 -135 R HG2 1.610 -135 R HG3 1.560 -135 R HD2 3.110 -135 R HD3 2.960 -135 R CA 59.760 -135 R CB 29.460 -135 R CG 27.260 -135 R CD 42.960 -135 R N 119.820 -136 R H 7.900 -136 R HA 4.160 -136 R HB2 1.980 -136 R HB3 1.980 -136 R HG2 1.890 -136 R HG3 1.670 -136 R HD2 3.260 -136 R HD3 3.190 -136 R CA 58.760 -136 R CB 30.060 -136 R CG 28.260 -136 R CD 43.260 -136 R N 119.520 -137 S H 7.500 -137 S HA 4.570 -137 S HB2 4.140 -137 S HB3 4.010 -137 S CA 57.960 -137 S CB 63.660 -137 S N 114.220 -138 Q H 7.740 -138 Q HA 3.960 -138 Q HB2 2.190 -138 Q HB3 2.190 -138 Q HG2 2.200 -138 Q HG3 2.200 -138 Q HE21 7.450 -138 Q HE22 6.750 -138 Q CA 57.860 -138 Q CB 25.360 -138 Q CG 34.560 -138 Q N 110.720 -138 Q NE2 113.100 -139 Y H 8.120 -139 Y HA 4.450 -139 Y HB2 2.630 -139 Y HB3 2.630 -139 Y HD1 7.210 -139 Y HD2 7.210 -139 Y HE1 6.980 -139 Y HE2 6.980 -139 Y CD1 132.760 -139 Y CD2 132.760 -139 Y CE1 117.760 -139 Y CE2 117.760 - -S2 -19 0.936054615341 A -32 0.832658509476 A -56 0.751603021422 S -66 0.898240673162 G -77 0.880200976732 L -93 0.771838853247 G -111 0.84363037628 L -120 0.839012950869 G -125 0.876254212737 K -135 0.856127332034 R - -pH -6.40 diff --git a/train_model/shifts/R029_bmr4084.tab b/train_model/shifts/R029_bmr4084.tab deleted file mode 100644 index 4224aca..0000000 --- a/train_model/shifts/R029_bmr4084.tab +++ /dev/null @@ -1,963 +0,0 @@ -DATA SEQUENCE MSKSESPKEPEQLRKLFIGGLSFETTDESLRSHFEQWGTLTDCVVMRDPNTKRSRGFGFVTYATVEEVDAAMNARPHKVDGRVVEPKRAVSRE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 M HA 4.140 -1 M HB2 2.040 -1 M HB3 1.870 -1 M HG2 2.190 -1 M HG3 2.190 -1 M CA 58.100 -1 M CB 31.200 -1 M CG 36.500 -2 S H 8.380 -2 S HA 4.530 -2 S HB2 3.920 -2 S HB3 3.920 -2 S CA 58.200 -2 S CB 64.000 -2 S N 120.020 -3 K H 8.360 -3 K HA 4.410 -3 K HB2 1.870 -3 K HB3 1.800 -3 K HG2 1.460 -3 K HG3 1.460 -3 K HD2 1.690 -3 K HD3 1.690 -3 K HE2 3.000 -3 K HE3 3.000 -3 K CA 56.400 -3 K CB 33.300 -3 K CG 24.800 -3 K CD 29.000 -3 K CE 41.900 -3 K N 122.220 -4 S H 8.460 -4 S HA 4.460 -4 S HB2 3.850 -4 S HB3 3.850 -4 S CA 58.400 -4 S CB 63.800 -4 S N 117.920 -5 E H 8.420 -5 E HA 4.390 -5 E HB2 2.060 -5 E HB3 1.920 -5 E HG2 2.260 -5 E HG3 2.260 -5 E CA 56.200 -5 E CB 30.700 -5 E CG 35.900 -5 E N 123.220 -6 S H 8.420 -6 S HA 4.750 -6 S HB2 3.900 -6 S HB3 3.810 -6 S CA 56.600 -6 S CB 63.200 -6 S N 119.020 -7 P HA 4.460 -7 P HB2 2.360 -7 P HB3 1.910 -7 P HG2 2.060 -7 P HG3 2.060 -7 P HD2 3.870 -7 P HD3 3.720 -7 P CA 63.300 -7 P CB 32.200 -7 P CG 27.600 -7 P CD 50.800 -8 K H 8.490 -8 K HA 4.310 -8 K HB2 1.850 -8 K HB3 1.790 -8 K HG2 1.530 -8 K HG3 1.530 -8 K HD2 1.710 -8 K HD3 1.710 -8 K HE2 3.110 -8 K HE3 3.110 -8 K CA 56.400 -8 K CB 33.400 -8 K CG 25.000 -8 K CD 29.000 -8 K CE 43.300 -8 K N 122.020 -9 E H 8.360 -9 E HA 4.670 -9 E HB2 1.960 -9 E HB3 1.960 -9 E HG2 2.350 -9 E HG3 2.350 -9 E CA 54.500 -9 E CB 29.600 -9 E CG 35.900 -9 E N 121.620 -10 P HA 4.360 -10 P HB2 2.420 -10 P HB3 1.910 -10 P HG2 2.100 -10 P HG3 2.100 -10 P HD2 3.910 -10 P HD3 3.680 -10 P CA 63.700 -10 P CB 32.400 -10 P CG 27.700 -10 P CD 50.800 -11 E H 8.740 -11 E HA 3.740 -11 E HB2 2.030 -11 E HB3 1.960 -11 E HG2 2.190 -11 E HG3 2.190 -11 E CA 59.600 -11 E CB 29.900 -11 E CG 36.600 -11 E N 123.020 -12 Q H 8.650 -12 Q HA 4.030 -12 Q HB2 2.060 -12 Q HB3 2.060 -12 Q HG2 2.430 -12 Q HG3 2.360 -12 Q HE21 7.500 -12 Q HE22 6.870 -12 Q CA 58.400 -12 Q CB 28.200 -12 Q CG 33.600 -12 Q N 116.520 -12 Q NE2 110.900 -13 L H 7.520 -13 L HA 4.310 -13 L HB2 1.710 -13 L HB3 1.690 -13 L HG 1.680 -13 L HD1 0.990 -13 L HD2 0.910 -13 L CA 56.000 -13 L CB 42.400 -13 L CG 27.500 -13 L CD1 25.300 -13 L CD2 22.900 -13 L N 116.920 -14 R H 7.640 -14 R HA 4.460 -14 R HB2 2.620 -14 R HB3 2.620 -14 R CA 56.200 -14 R CB 31.000 -14 R N 117.320 -15 K H 7.000 -15 K HA 5.230 -15 K HB2 1.690 -15 K HB3 1.690 -15 K HG2 1.490 -15 K HG3 1.150 -15 K HD2 1.310 -15 K HD3 1.310 -15 K HE2 2.400 -15 K HE3 2.400 -15 K CA 55.400 -15 K CB 35.900 -15 K CG 24.700 -15 K CD 29.500 -15 K CE 41.200 -15 K N 120.220 -16 L H 9.650 -16 L HA 5.060 -16 L HB2 1.560 -16 L HB3 1.110 -16 L HG 1.620 -16 L HD1 0.770 -16 L HD2 0.820 -16 L CA 53.200 -16 L CB 45.000 -16 L CG 26.600 -16 L CD1 25.200 -16 L CD2 24.600 -16 L N 126.320 -17 F H 9.060 -17 F HA 4.620 -17 F HB2 3.040 -17 F HB3 2.950 -17 F CA 57.300 -17 F CB 40.700 -17 F N 123.820 -18 I H 8.520 -18 I HA 4.060 -18 I HB 1.550 -18 I HG12 1.000 -18 I HG13 0.850 -18 I HG2 0.640 -18 I HD1 0.170 -18 I CA 59.300 -18 I CB 37.000 -18 I CG1 26.600 -18 I CG2 19.700 -18 I CD1 12.600 -18 I N 127.220 -19 G H 8.000 -19 G HA2 4.480 -19 G HA3 3.790 -19 G CA 43.600 -19 G N 113.220 -20 G H 8.580 -20 G HA2 3.970 -20 G HA3 3.800 -20 G CA 46.600 -20 G N 107.720 -21 L H 7.530 -21 L HA 4.060 -21 L HB2 1.290 -21 L HB3 0.960 -21 L HG 1.340 -21 L HD1 0.510 -21 L HD2 0.670 -21 L CA 54.200 -21 L CB 42.900 -21 L CG 27.000 -21 L CD1 26.600 -21 L CD2 23.900 -21 L N 115.520 -22 S H 9.140 -22 S HA 4.160 -22 S HB2 3.960 -22 S HB3 3.960 -22 S CA 57.600 -22 S CB 63.100 -22 S N 114.920 -23 F H 9.110 -23 F HA 4.350 -23 F HB2 3.350 -23 F HB3 3.100 -23 F CA 60.300 -23 F CB 37.600 -23 F N 128.520 -24 E H 8.330 -24 E HA 4.290 -24 E HB2 2.150 -24 E HB3 1.840 -24 E HG2 2.220 -24 E HG3 2.220 -24 E CA 56.700 -24 E CB 30.000 -24 E CG 36.600 -24 E N 116.320 -25 T H 7.320 -25 T HA 4.150 -25 T HB 4.020 -25 T HG2 1.220 -25 T CA 64.900 -25 T CB 68.700 -25 T CG2 23.700 -25 T N 119.020 -26 T H 8.460 -26 T HA 4.520 -26 T HB 4.780 -26 T HG2 1.340 -26 T CA 59.300 -26 T CB 73.100 -26 T CG2 21.700 -26 T N 119.620 -27 D H 8.840 -27 D HA 3.950 -27 D HB2 2.800 -27 D HB3 2.650 -27 D CA 58.200 -27 D CB 40.000 -27 D N 120.620 -28 E H 8.470 -28 E HA 4.020 -28 E HB2 2.120 -28 E HB3 1.990 -28 E CA 60.300 -28 E CB 29.200 -28 E N 116.720 -29 S H 8.420 -29 S HA 4.340 -29 S HB2 3.910 -29 S HB3 3.910 -29 S CA 61.700 -29 S CB 62.200 -29 S N 120.720 -30 L H 8.540 -30 L HA 4.100 -30 L HB2 1.750 -30 L HB3 1.180 -30 L HG 1.540 -30 L HD1 0.610 -30 L HD2 0.970 -30 L CA 58.200 -30 L CB 42.600 -30 L CG 26.800 -30 L CD1 26.100 -30 L CD2 25.300 -30 L N 127.020 -31 R H 8.070 -31 R HA 3.890 -31 R HB2 2.270 -31 R HB3 1.920 -31 R HG2 1.460 -31 R HG3 1.460 -31 R HD2 3.460 -31 R HD3 3.130 -31 R CA 59.700 -31 R CB 30.700 -31 R CG 28.100 -31 R CD 43.300 -31 R N 121.720 -32 S H 8.360 -32 S HA 4.160 -32 S HB2 4.010 -32 S HB3 3.970 -32 S CA 61.300 -32 S CB 62.900 -32 S N 113.120 -33 H H 7.430 -33 H HA 4.440 -33 H HB2 3.320 -33 H HB3 3.160 -33 H CA 60.100 -33 H CB 29.300 -33 H N 115.220 -34 F H 8.290 -34 F HA 4.570 -34 F HB2 3.690 -34 F HB3 2.840 -34 F CA 64.200 -34 F CB 38.500 -34 F N 113.720 -35 E H 9.300 -35 E HA 4.990 -35 E HB2 2.280 -35 E HB3 2.160 -35 E HG2 2.590 -35 E HG3 2.440 -35 E CA 58.000 -35 E CB 28.700 -35 E CG 36.500 -35 E N 124.820 -36 Q H 6.980 -36 Q HA 3.760 -36 Q HB2 0.700 -36 Q HB3 0.700 -36 Q HG2 2.010 -36 Q HG3 1.600 -36 Q HE21 7.030 -36 Q HE22 6.770 -36 Q CA 58.000 -36 Q CB 27.600 -36 Q CG 34.300 -36 Q N 116.920 -36 Q NE2 110.800 -37 W H 7.050 -37 W HA 4.510 -37 W HB2 3.600 -37 W HB3 3.080 -37 W HE1 10.160 -37 W CA 61.600 -37 W CB 29.000 -37 W N 114.820 -37 W NE1 130.900 -38 G H 7.340 -38 G HA2 4.560 -38 G HA3 3.970 -38 G CA 45.500 -38 G N 105.320 -39 T H 8.670 -39 T HA 4.270 -39 T HB 4.180 -39 T HG2 1.180 -39 T CA 63.000 -39 T CB 69.900 -39 T CG2 21.500 -39 T N 117.120 -40 L H 8.870 -40 L HA 4.980 -40 L HB2 1.680 -40 L HB3 1.140 -40 L HG 1.590 -40 L HD1 0.850 -40 L HD2 0.150 -40 L CA 53.000 -40 L CB 41.800 -40 L CG 26.900 -40 L CD1 28.400 -40 L CD2 24.500 -40 L N 126.820 -41 T H 8.950 -41 T HA 4.230 -41 T CA 62.800 -41 T CB 67.700 -41 T N 117.520 -42 D H 7.530 -42 D HA 4.660 -42 D HB2 2.610 -42 D HB3 2.410 -42 D CA 54.200 -42 D CB 44.300 -42 D N 118.920 -43 C H 8.500 -43 C HA 4.880 -43 C HB2 2.810 -43 C HB3 2.680 -43 C CA 59.500 -43 C N 123.920 -44 V H 8.770 -44 V HA 4.620 -44 V HB 1.810 -44 V HG1 0.890 -44 V HG2 0.890 -44 V CA 60.200 -44 V CB 36.600 -44 V CG1 21.200 -44 V CG2 21.200 -44 V N 126.920 -45 V H 8.310 -45 V HA 3.750 -45 V HB 1.840 -45 V HG1 0.580 -45 V HG2 0.710 -45 V CA 62.500 -45 V CB 33.100 -45 V CG1 22.700 -45 V CG2 20.600 -45 V N 125.720 -46 M H 8.480 -46 M HA 4.480 -46 M HB2 1.450 -46 M HB3 1.050 -46 M HG2 2.600 -46 M HG3 2.290 -46 M CA 54.800 -46 M CB 30.400 -46 M CG 33.300 -46 M N 127.120 -47 R H 8.360 -47 R HA 4.870 -47 R HB2 1.400 -47 R HB3 1.200 -47 R CA 54.300 -47 R CB 34.000 -47 R N 120.820 -48 D H 8.620 -48 D HA 4.730 -48 D HB2 3.050 -48 D HB3 2.560 -48 D CA 52.100 -48 D CB 42.900 -48 D N 125.420 -49 P HA 4.340 -49 P HB2 2.330 -49 P HB3 1.960 -49 P HG2 2.110 -49 P HG3 2.030 -49 P HD2 3.980 -49 P HD3 3.870 -49 P CA 64.600 -49 P CB 32.300 -49 P CG 27.200 -49 P CD 50.900 -50 N H 8.590 -50 N HA 4.770 -50 N HB2 2.970 -50 N HB3 2.850 -50 N HD21 7.930 -50 N HD22 7.070 -50 N CA 55.400 -50 N CB 39.500 -50 N N 115.720 -50 N ND2 114.000 -51 T H 8.330 -51 T HA 4.320 -51 T HB 4.370 -51 T HG2 1.220 -51 T CA 62.100 -51 T CB 70.700 -51 T CG2 20.900 -51 T N 109.020 -52 K H 8.120 -52 K HA 3.950 -52 K HB2 2.210 -52 K HB3 2.080 -52 K HG2 1.370 -52 K HG3 1.300 -52 K HD2 1.640 -52 K HD3 1.590 -52 K HE2 3.000 -52 K HE3 3.000 -52 K CA 58.000 -52 K CB 29.300 -52 K CG 25.200 -52 K CD 28.600 -52 K CE 42.400 -52 K N 114.820 -53 R H 7.890 -53 R HA 4.200 -53 R HB2 1.800 -53 R HB3 1.640 -53 R HG2 1.680 -53 R HG3 1.450 -53 R HD2 3.150 -53 R HD3 3.150 -53 R CA 56.300 -53 R CB 31.100 -53 R CG 27.800 -53 R CD 43.200 -53 R N 120.620 -54 S H 8.860 -54 S HA 4.210 -54 S HB2 4.040 -54 S HB3 3.850 -54 S CA 58.600 -54 S CB 63.800 -54 S N 117.120 -55 R H 9.020 -55 R HA 4.430 -55 R HB2 2.250 -55 R HB3 0.930 -55 R CA 56.100 -55 R CB 31.400 -55 R N 123.720 -56 G H 9.420 -56 G HA2 4.140 -56 G HA3 3.130 -56 G CA 45.700 -56 G N 107.620 -57 F H 7.070 -57 F HA 5.230 -57 F HB2 3.190 -57 F HB3 2.730 -57 F CA 54.900 -57 F CB 41.800 -57 F N 112.620 -58 G H 8.370 -58 G HA2 4.180 -58 G HA3 3.950 -58 G CA 45.300 -58 G N 107.020 -59 F H 8.930 -59 F HA 5.690 -59 F HB2 2.870 -59 F HB3 2.600 -59 F CA 56.500 -59 F CB 44.100 -59 F N 115.320 -60 V H 8.590 -60 V HA 4.580 -60 V HB 1.710 -60 V HG1 0.540 -60 V HG2 0.320 -60 V CA 59.500 -60 V CB 34.700 -60 V CG1 22.300 -60 V CG2 20.100 -60 V N 115.420 -61 T H 8.210 -61 T HA 5.120 -61 T HB 3.770 -61 T HG2 1.080 -61 T CA 60.900 -61 T CB 70.200 -61 T CG2 22.600 -61 T N 120.320 -62 Y H 8.410 -62 Y HA 5.380 -62 Y HB2 3.770 -62 Y HB3 2.800 -62 Y CA 58.400 -62 Y CB 42.300 -62 Y N 125.420 -63 A H 8.770 -63 A HA 4.090 -63 A HB 1.680 -63 A CA 55.300 -63 A CB 19.100 -63 A N 121.720 -64 T H 7.990 -64 T HA 4.940 -64 T HB 4.730 -64 T HG2 1.220 -64 T CA 59.100 -64 T CB 73.200 -64 T CG2 21.600 -64 T N 105.320 -65 V H 8.990 -65 V HA 3.700 -65 V HB 2.060 -65 V HG1 0.960 -65 V HG2 0.960 -65 V CA 65.700 -65 V CB 31.600 -65 V CG1 21.800 -65 V CG2 21.800 -65 V N 121.120 -66 E H 8.720 -66 E HA 4.080 -66 E HB2 2.110 -66 E HB3 1.990 -66 E HG2 2.470 -66 E HG3 2.370 -66 E CA 60.400 -66 E CB 28.900 -66 E CG 36.800 -66 E N 121.020 -67 E H 7.510 -67 E HA 3.900 -67 E HB2 2.310 -67 E HB3 1.780 -67 E HG2 2.440 -67 E HG3 2.330 -67 E CA 59.300 -67 E CB 29.200 -67 E CG 36.700 -67 E N 120.920 -68 V H 6.910 -68 V HA 3.190 -68 V HB 2.450 -68 V HG1 1.290 -68 V HG2 1.020 -68 V CA 66.400 -68 V CB 31.200 -68 V CG1 24.400 -68 V CG2 22.300 -68 V N 118.620 -69 D H 8.150 -69 D HA 4.160 -69 D HB2 2.760 -69 D HB3 2.550 -69 D CA 57.400 -69 D CB 39.900 -69 D N 119.520 -70 A H 7.760 -70 A HA 4.110 -70 A HB 1.730 -70 A CA 55.200 -70 A CB 18.200 -70 A N 123.120 -71 A H 8.140 -71 A HA 3.000 -71 A HB 1.400 -71 A CA 55.400 -71 A CB 18.200 -71 A N 121.620 -72 M H 8.720 -72 M HA 4.440 -72 M HB2 2.240 -72 M HB3 2.040 -72 M HG2 2.560 -72 M HG3 2.500 -72 M CA 56.300 -72 M CB 30.700 -72 M CG 33.100 -72 M N 118.220 -73 N H 8.060 -73 N HA 4.660 -73 N HB2 2.880 -73 N HB3 2.800 -73 N HD21 7.540 -73 N HD22 6.900 -73 N CA 54.300 -73 N CB 38.600 -73 N N 119.120 -73 N ND2 112.000 -74 A H 6.980 -74 A HA 4.360 -74 A HB 0.920 -74 A CA 51.300 -74 A CB 19.000 -74 A N 122.820 -75 R H 6.940 -75 R HA 3.710 -75 R HB2 1.860 -75 R HB3 1.860 -75 R HG2 1.840 -75 R HG3 1.840 -75 R HD2 3.370 -75 R HD3 3.370 -75 R CA 54.900 -75 R CB 30.400 -75 R CG 27.300 -75 R CD 43.600 -75 R N 117.220 -76 P HA 4.500 -76 P HB2 2.410 -76 P HB3 1.890 -76 P HG2 1.970 -76 P HG3 1.970 -76 P HD2 3.630 -76 P HD3 3.490 -76 P CA 61.800 -76 P CB 35.100 -76 P CG 31.100 -76 P CD 50.100 -77 H H 9.460 -77 H HA 4.560 -77 H HB2 2.990 -77 H HB3 2.380 -77 H CA 56.200 -77 H CB 32.100 -77 H N 121.720 -78 K H 8.510 -78 K HA 5.010 -78 K HB2 1.610 -78 K HB3 1.480 -78 K HG2 1.060 -78 K HG3 1.060 -78 K HD2 1.580 -78 K HD3 1.580 -78 K HE2 2.810 -78 K HE3 2.810 -78 K CA 54.700 -78 K CB 33.500 -78 K CG 25.400 -78 K CD 29.400 -78 K CE 41.600 -78 K N 125.520 -79 V H 8.660 -79 V HA 4.010 -79 V HB 1.760 -79 V HG1 0.760 -79 V HG2 0.190 -79 V CA 60.800 -79 V CB 33.400 -79 V CG1 21.700 -79 V CG2 21.000 -79 V N 124.420 -80 D H 9.590 -80 D HA 4.270 -80 D HB2 2.790 -80 D HB3 2.470 -80 D CA 56.000 -80 D CB 39.800 -80 D N 128.920 -81 G H 8.540 -81 G HA2 4.190 -81 G HA3 3.490 -81 G CA 45.500 -81 G N 101.920 -82 R H 7.580 -82 R HA 4.680 -82 R HB2 1.820 -82 R HB3 1.650 -82 R HG2 1.600 -82 R HG3 1.600 -82 R HD2 3.210 -82 R HD3 3.210 -82 R CA 53.200 -82 R CB 32.500 -82 R CG 26.100 -82 R CD 42.700 -82 R N 120.520 -83 V H 8.690 -83 V HA 4.530 -83 V HB 2.000 -83 V HG1 0.960 -83 V HG2 0.960 -83 V CA 63.200 -83 V CB 31.000 -83 V CG1 22.000 -83 V CG2 22.000 -83 V N 125.020 -84 V H 8.440 -84 V HA 4.730 -84 V HB 2.220 -84 V HG1 0.820 -84 V HG2 0.700 -84 V CA 59.600 -84 V CB 32.800 -84 V CG1 22.500 -84 V CG2 19.200 -84 V N 123.020 -85 E H 8.740 -85 E HA 5.120 -85 E HB2 2.020 -85 E HB3 1.820 -85 E HG2 2.190 -85 E HG3 2.150 -85 E CA 53.000 -85 E CB 31.400 -85 E CG 35.700 -85 E N 121.420 -86 P HA 5.340 -86 P HB2 2.070 -86 P HB3 1.860 -86 P HG2 2.180 -86 P HG3 1.690 -86 P HD2 4.030 -86 P HD3 3.980 -86 P CA 61.600 -86 P CB 32.800 -86 P CD 51.000 -87 K H 9.400 -87 K HA 4.700 -87 K HB2 1.920 -87 K HB3 1.790 -87 K HG2 1.520 -87 K HG3 1.520 -87 K HD2 1.660 -87 K HD3 1.660 -87 K HE2 2.890 -87 K HE3 2.890 -87 K CA 55.000 -87 K CB 36.700 -87 K CG 24.600 -87 K CD 29.300 -87 K CE 42.000 -87 K N 121.320 -88 R H 8.880 -88 R HA 4.390 -88 R HB2 2.040 -88 R HB3 1.690 -88 R HG2 1.590 -88 R HG3 1.590 -88 R HD2 3.310 -88 R HD3 3.180 -88 R CA 57.300 -88 R CB 30.300 -88 R CG 27.100 -88 R CD 43.300 -88 R N 123.120 -89 A H 8.460 -89 A HA 4.300 -89 A HB 1.490 -89 A CA 53.700 -89 A CB 18.900 -89 A N 126.520 -90 V H 7.940 -90 V HA 4.210 -90 V HB 2.060 -90 V HG1 0.890 -90 V HG2 0.890 -90 V CA 61.600 -90 V CB 33.300 -90 V CG1 21.100 -90 V CG2 20.200 -90 V N 115.920 -91 S H 8.230 -91 S HA 4.460 -91 S HB2 3.850 -91 S HB3 3.850 -91 S CA 58.200 -91 S CB 64.000 -91 S N 119.120 -92 R H 8.360 -92 R HA 4.330 -92 R HB2 1.870 -92 R HB3 1.710 -92 R HG2 1.590 -92 R HG3 1.590 -92 R HD2 3.100 -92 R HD3 3.100 -92 R CA 56.200 -92 R CB 31.000 -92 R CG 26.900 -92 R CD 43.200 -92 R N 123.820 -93 E H 8.000 -93 E HA 4.110 -93 E HB2 2.030 -93 E HB3 1.860 -93 E CA 58.000 -93 E CB 31.100 -93 E N 127.520 - -S2 -1 0.0617421670182 M -2 0.0941111157394 S -3 0.148698178848 K -4 0.236558781845 S -5 0.307431176487 E -6 0.33278783915 S -7 0.31046529894 P -8 0.255883864377 K -9 0.344305976236 E -10 0.494517657894 P -11 0.805059346517 E -12 0.812709812991 Q -13 0.810577552762 L -14 0.820063885503 R -15 0.861459355715 K -16 0.872429994781 L -17 0.84368321019 F -18 0.813583529601 I -19 0.791790932071 G -20 0.768544731232 G -21 0.777005451917 L -22 0.776264566284 S -23 0.813741975785 F -24 0.821830400838 E -25 0.865715405871 T -26 0.889380831106 T -27 0.913766342624 D -28 0.900716570112 E -29 0.8822907348 S -30 0.864606554587 L -31 0.86996285854 R -32 0.886515487864 S -33 0.907269632845 H -34 0.914010919435 F -35 0.910896270974 E -36 0.897911859833 Q -37 0.879869946109 W -38 0.855269139443 G -39 0.835867681132 T -40 0.831106314233 L -41 0.829156644992 T -42 0.845967240257 D -43 0.849518993869 C -44 0.845896764962 V -45 0.81374829637 V -46 0.801553866531 M -47 0.800088688054 R -48 0.791717573049 D -49 0.726402333199 P -50 0.717105662471 N -51 0.707510516496 T -52 0.744898277225 K -53 0.631059294918 R -54 0.62030249663 S -55 0.645934222014 R -56 0.788803611617 G -57 0.866175431248 F -58 0.877875901692 G -59 0.898586764225 F -60 0.89851356704 V -61 0.893512897995 T -62 0.883950882019 Y -63 0.882935530661 A -64 0.893952337426 T -65 0.897381312821 V -66 0.906284558749 E -67 0.913423543357 E -68 0.920049979482 V -69 0.919314761007 D -70 0.895507727861 A -71 0.865582436474 A -72 0.769405055549 M -73 0.745188980872 N -74 0.743536927151 A -75 0.807688833089 R -76 0.830867299343 P -77 0.833972479897 H -78 0.849896323854 K -79 0.853744910268 V -80 0.866585606676 D -81 0.848397470786 G -82 0.852506048939 R -83 0.849689487319 V -84 0.872173870091 V -85 0.878584019378 E -86 0.875933341398 P -87 0.816093132946 K -88 0.714509681412 R -89 0.605018585793 A -90 0.509034771129 V -91 0.404810825814 S -92 0.325200771098 R -93 0.281475073932 E - -pH -5.70 diff --git a/train_model/shifts/R030_bmr4091.tab b/train_model/shifts/R030_bmr4091.tab deleted file mode 100644 index dd01d7b..0000000 --- a/train_model/shifts/R030_bmr4091.tab +++ /dev/null @@ -1,1772 +0,0 @@ -DATA SEQUENCE AEGEITTLPALPEDGGSGAFPPGHFKDPKRLYCKNGGFFLRIHPDGRVDGVREKSDPHIKLQLQAEERGVVSIKGVSANRYLAMKEDGRLLASKSVTDECFFFERLESNNYNTYRSRKYTSWYVALKRTGQYKLGSKTGPGQKAILFLPMSAKS - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - --7 A C 173.930 --7 A CA 51.490 --7 A HA 4.050 --7 A CB 19.090 --7 A HB 1.460 --6 E N 120.820 --6 E H 8.730 --6 E C 176.930 --6 E CA 56.690 --6 E HA 4.240 --6 E CB 29.890 --6 E HB2 2.030 --6 E HB3 1.940 --6 E CG 35.890 --6 E HG2 2.240 --6 E HG3 2.240 --5 G N 110.920 --5 G H 8.570 --5 G C 174.030 --5 G CA 44.990 --5 G HA2 3.870 --5 G HA3 3.870 --4 E N 120.420 --4 E H 8.070 --4 E C 176.530 --4 E CA 55.990 --4 E HA 4.260 --4 E CB 30.290 --4 E HB2 1.930 --4 E HB3 1.930 --4 E CG 35.890 --4 E HG2 2.160 --4 E HG3 2.160 --3 I N 122.820 --3 I H 8.340 --3 I CA 60.890 --3 I HA 4.190 --3 I CB 38.490 --3 I HB 1.820 --3 I HG12 1.470 --3 I HG13 1.150 --3 I HG2 0.830 --3 I CG1 26.990 --3 I CG2 17.390 --3 I HD1 0.830 --3 I CD1 12.590 --2 T N 119.220 --2 T H 8.300 --2 T C 174.530 --2 T CA 61.490 --2 T HA 4.360 --2 T CB 69.590 --2 T HB 4.140 --2 T HG2 1.130 --2 T CG2 21.190 --1 T N 117.520 --1 T H 8.110 --1 T C 174.130 --1 T CA 61.490 --1 T HA 4.270 --1 T CB 69.590 --1 T HB 4.090 --1 T HG2 1.120 --1 T CG2 21.390 -0 L N 126.620 -0 L H 8.260 -0 L C 175.130 -0 L CA 52.790 -0 L HA 4.550 -0 L CB 41.530 -0 L HB2 1.530 -0 L HB3 1.530 -0 L CG 26.790 -0 L HG 1.620 -0 L HD1 0.870 -0 L HD2 0.870 -0 L CD1 24.990 -0 L CD2 22.990 -1 P C 176.230 -1 P CA 62.590 -1 P HA 4.320 -1 P CB 31.890 -1 P HB2 2.200 -1 P HB3 1.830 -1 P CG 27.090 -1 P HG2 1.940 -1 P HG3 1.940 -1 P CD 50.290 -1 P HD2 3.780 -1 P HD3 3.580 -2 A N 124.420 -2 A H 8.250 -2 A C 177.430 -2 A CA 51.790 -2 A HA 4.240 -2 A CB 19.090 -2 A HB 1.280 -3 L N 123.120 -3 L H 8.250 -3 L C 175.530 -3 L CA 52.590 -3 L HA 4.550 -3 L CB 41.490 -3 L HB2 1.530 -3 L HB3 1.530 -3 L CG 26.790 -3 L HG 1.620 -3 L HD1 0.870 -3 L HD2 0.870 -3 L CD1 24.990 -3 L CD2 22.990 -4 P C 177.730 -4 P CA 62.890 -4 P HA 4.320 -4 P CB 31.790 -4 P HB2 2.220 -4 P HB3 1.850 -4 P CG 27.190 -4 P HG2 1.980 -4 P HG3 1.980 -4 P CD 50.290 -4 P HD2 3.770 -4 P HD3 3.580 -5 E N 121.120 -5 E H 8.600 -5 E C 176.530 -5 E CA 56.590 -5 E HA 4.170 -5 E CB 29.790 -5 E HB2 1.990 -5 E HB3 1.890 -5 E CG 35.990 -5 E HG2 2.210 -5 E HG3 2.210 -6 D N 121.120 -6 D H 8.250 -6 D C 177.030 -6 D CA 53.990 -6 D HA 4.540 -6 D CB 41.090 -6 D HB2 2.640 -6 D HB3 2.640 -7 G N 109.620 -7 G H 8.340 -7 G C 175.130 -7 G CA 45.490 -7 G HA2 4.550 -7 G HA3 3.880 -8 G N 108.920 -8 G H 8.350 -8 G C 174.630 -8 G CA 45.190 -8 G HA2 3.950 -8 G HA3 3.650 -9 S N 115.620 -9 S H 8.270 -9 S C 175.230 -9 S CA 58.590 -9 S HA 4.380 -9 S CB 63.590 -9 S HB2 3.860 -9 S HB3 3.860 -10 G N 110.920 -10 G H 8.420 -10 G C 173.630 -10 G CA 45.090 -10 G HA2 3.850 -10 G HA3 3.850 -11 A N 123.220 -11 A H 7.890 -11 A C 177.030 -11 A CA 51.990 -11 A HA 4.190 -11 A CB 19.090 -11 A HB 1.150 -12 F N 119.420 -12 F H 8.090 -12 F C 173.430 -12 F CA 55.290 -12 F HA 4.710 -12 F CB 39.190 -12 F HB2 2.810 -12 F HB3 2.710 -12 F HD1 7.090 -12 F HD2 7.090 -12 F CD1 131.890 -12 F CD2 131.890 -12 F CE1 129.190 -12 F CE2 129.190 -12 F HE1 7.200 -12 F HE2 7.200 -12 F HZ 7.390 -13 P C 174.830 -13 P CA 61.390 -13 P HA 4.740 -13 P CB 30.590 -13 P HB2 2.360 -13 P HB3 1.920 -13 P CG 27.190 -13 P HG2 1.990 -13 P HG3 1.990 -13 P CD 50.390 -13 P HD2 3.810 -13 P HD3 3.500 -14 P C 178.430 -14 P CA 63.790 -14 P HA 4.440 -14 P CB 31.790 -14 P HB2 2.330 -14 P HB3 1.880 -14 P CG 27.490 -14 P HG2 2.050 -14 P HG3 2.050 -14 P CD 50.290 -14 P HD2 3.830 -14 P HD3 3.640 -15 G N 108.820 -15 G H 8.700 -15 G C 174.930 -15 G CA 45.490 -15 G HA2 3.950 -15 G HA3 3.810 -16 H N 119.620 -16 H H 8.090 -16 H C 174.530 -16 H CA 57.190 -16 H HA 4.250 -16 H CB 29.490 -16 H HB2 3.080 -16 H HB3 2.850 -16 H HD2 6.080 -16 H CD2 119.590 -16 H CE1 136.390 -16 H HE1 7.950 -17 F N 117.120 -17 F H 8.070 -17 F C 176.030 -17 F CA 57.390 -17 F HA 4.540 -17 F CB 39.290 -17 F HB2 3.310 -17 F HB3 2.880 -17 F HD1 7.200 -17 F HD2 7.200 -17 F CD1 131.890 -17 F CD2 131.890 -17 F HE1 7.280 -17 F HE2 7.280 -18 K N 120.520 -18 K H 7.960 -18 K C 176.230 -18 K CA 57.190 -18 K HA 4.140 -18 K CB 32.990 -18 K HB2 1.740 -18 K HB3 1.740 -18 K CG 24.590 -18 K HG2 1.360 -18 K HG3 1.360 -18 K CD 28.890 -18 K HD2 1.680 -18 K HD3 1.680 -18 K CE 41.890 -18 K HE2 2.960 -18 K HE3 2.960 -19 D N 119.620 -19 D H 7.940 -19 D C 174.030 -19 D CA 52.290 -19 D HA 4.950 -19 D CB 40.690 -19 D HB2 2.700 -19 D HB3 2.490 -20 P C 175.530 -20 P CA 62.690 -20 P HA 4.720 -20 P CB 32.290 -20 P HB2 2.060 -20 P HB3 1.650 -20 P CG 26.990 -20 P HG2 1.980 -20 P HG3 1.900 -20 P CD 50.290 -20 P HD2 3.880 -20 P HD3 3.650 -21 K N 119.420 -21 K H 9.320 -21 K C 175.530 -21 K CA 53.490 -21 K HA 5.130 -21 K CB 37.590 -21 K HB2 1.730 -21 K HB3 1.350 -21 K CG 24.590 -21 K HG2 1.480 -21 K HG3 1.480 -21 K CD 28.790 -21 K HD2 1.610 -21 K HD3 1.610 -21 K CE 42.490 -21 K HE2 2.890 -21 K HE3 2.890 -22 R N 117.420 -22 R H 8.800 -22 R C 175.230 -22 R CA 54.190 -22 R HA 4.860 -22 R CB 33.490 -22 R HB2 1.850 -22 R HB3 1.460 -22 R CG 27.790 -22 R HG2 1.370 -22 R HG3 1.370 -22 R CD 43.390 -22 R HD2 2.460 -22 R HD3 2.460 -23 L N 125.320 -23 L H 10.350 -23 L C 174.430 -23 L CA 53.990 -23 L HA 4.890 -23 L CB 43.190 -23 L HB2 1.580 -23 L HB3 1.330 -23 L HD1 0.210 -23 L HD2 0.570 -23 L CD1 24.090 -23 L CD2 22.890 -24 Y N 127.020 -24 Y H 8.600 -24 Y C 173.730 -24 Y CA 56.790 -24 Y HA 4.280 -24 Y CB 40.090 -24 Y HB2 3.280 -24 Y HB3 2.860 -24 Y HD1 6.300 -24 Y HD2 6.300 -24 Y CD1 133.190 -24 Y CD2 133.190 -24 Y CE1 117.490 -24 Y CE2 117.490 -24 Y HE1 6.470 -24 Y HE2 6.470 -25 C N 130.420 -25 C H 9.320 -25 C C 174.730 -25 C CA 57.590 -25 C HA 4.350 -25 C CB 29.390 -25 C HB2 2.650 -25 C HB3 2.300 -26 K N 128.820 -26 K H 8.350 -26 K C 176.730 -26 K CA 57.690 -26 K HA 3.700 -26 K CB 33.890 -26 K HB2 1.670 -26 K HB3 1.400 -26 K CG 25.490 -26 K HG2 1.310 -26 K HG3 1.210 -26 K CD 29.190 -26 K HD2 1.190 -26 K HD3 0.900 -26 K CE 41.590 -26 K HE2 2.600 -26 K HE3 2.600 -27 N N 118.520 -27 N H 7.690 -27 N C 172.630 -27 N CA 50.990 -27 N HA 4.490 -27 N CB 37.090 -27 N HB2 3.190 -27 N HB3 1.910 -28 G N 108.520 -28 G H 7.650 -28 G C 174.830 -28 G CA 44.590 -28 G HA2 4.210 -28 G HA3 3.450 -29 G N 108.420 -29 G H 7.020 -29 G C 172.930 -29 G CA 46.390 -29 G HA2 3.310 -29 G HA3 2.780 -30 F N 113.120 -30 F H 5.820 -30 F C 174.730 -30 F CA 56.790 -30 F HA 3.890 -30 F CB 42.290 -30 F HB2 2.540 -30 F HB3 2.270 -30 F HD1 6.770 -30 F HD2 6.770 -30 F CD1 130.590 -30 F CD2 130.590 -30 F CE1 131.790 -30 F CE2 131.790 -30 F HE1 7.230 -30 F HE2 7.230 -30 F HZ 7.000 -30 F CZ 129.890 -31 F N 120.720 -31 F H 9.330 -31 F C 176.730 -31 F CA 56.790 -31 F HA 5.520 -31 F CB 40.190 -31 F HB2 3.290 -31 F HB3 2.920 -31 F HD1 7.190 -31 F HD2 7.190 -31 F CD1 131.890 -31 F CD2 131.890 -31 F CE1 131.390 -31 F CE2 131.390 -31 F HE1 7.400 -31 F HE2 7.400 -31 F HZ 7.400 -32 L N 123.620 -32 L H 8.340 -32 L C 174.130 -32 L CA 56.490 -32 L HA 4.320 -32 L CB 43.290 -32 L HB2 1.830 -32 L HB3 1.270 -32 L CG 27.090 -32 L HG 1.380 -32 L HD1 0.620 -32 L HD2 0.350 -32 L CD1 23.590 -32 L CD2 25.390 -33 R N 128.820 -33 R H 9.600 -33 R C 173.530 -33 R CA 55.490 -33 R HA 4.490 -33 R CB 33.290 -33 R HB2 2.520 -33 R HB3 1.060 -33 R CG 25.690 -33 R CD 44.990 -33 R HD2 3.000 -33 R HD3 2.690 -34 I N 123.320 -34 I H 7.430 -34 I C 174.630 -34 I CA 59.990 -34 I HA 4.310 -34 I CB 39.590 -34 I HB 1.400 -34 I HG2 0.460 -34 I CG1 27.090 -34 I HG12 0.780 -34 I HG13 0.780 -34 I CG2 16.990 -34 I HD1 0.580 -34 I CD1 13.690 -35 H N 125.120 -35 H H 8.750 -35 H C 176.030 -35 H CA 54.990 -35 H HA 4.130 -35 H CB 31.690 -35 H HB2 3.100 -35 H HB3 2.910 -35 H HD2 6.500 -35 H CD2 117.890 -35 H CE1 136.190 -35 H HE1 7.680 -36 P C 175.930 -36 P CA 64.690 -36 P HA 4.120 -36 P CB 31.690 -36 P HB2 2.370 -36 P HB3 2.000 -36 P CG 27.790 -36 P HG2 2.020 -36 P HG3 1.740 -36 P CD 49.790 -36 P HD2 3.290 -36 P HD3 2.720 -37 D N 114.520 -37 D H 7.890 -37 D C 177.630 -37 D CA 52.990 -37 D HA 4.480 -37 D CB 40.090 -37 D HB2 2.980 -37 D HB3 2.510 -38 G N 107.620 -38 G H 7.930 -38 G C 173.730 -38 G CA 45.290 -38 G HA2 4.550 -38 G HA3 3.610 -39 R N 119.920 -39 R H 7.700 -39 R C 175.230 -39 R CA 57.190 -39 R HA 4.370 -39 R CB 31.290 -39 R HB2 1.580 -39 R HB3 1.400 -39 R CG 28.190 -39 R HG2 1.500 -39 R HG3 1.500 -39 R CD 43.090 -39 R HD2 3.080 -39 R HD3 2.900 -40 V N 121.320 -40 V H 8.240 -40 V C 174.730 -40 V CA 60.690 -40 V HA 4.990 -40 V CB 34.690 -40 V HB 1.570 -40 V HG1 0.820 -40 V HG2 0.730 -40 V CG1 21.090 -40 V CG2 21.090 -41 D N 128.920 -41 D H 9.060 -41 D C 172.330 -41 D CA 53.290 -41 D HA 4.290 -41 D CB 40.490 -41 D HB2 3.130 -41 D HB3 3.000 -42 G N 103.920 -42 G H 8.090 -42 G C 172.230 -42 G CA 44.290 -42 G HA2 5.570 -42 G HA3 3.010 -43 V N 115.920 -43 V H 8.850 -43 V C 174.830 -43 V CA 59.990 -43 V HA 4.960 -43 V CB 36.190 -43 V HB 2.080 -43 V HG1 1.240 -43 V HG2 1.000 -43 V CG1 21.690 -43 V CG2 21.290 -44 R N 125.320 -44 R H 9.280 -44 R C 176.330 -44 R CA 57.790 -44 R HA 4.480 -44 R CB 30.090 -44 R HB2 1.850 -44 R HB3 1.620 -44 R CG 28.490 -44 R HG2 1.260 -44 R HG3 0.940 -44 R CD 42.890 -44 R HD2 2.860 -44 R HD3 2.790 -45 E N 119.520 -45 E H 7.050 -45 E C 175.430 -45 E CA 56.490 -45 E HA 4.310 -45 E CB 29.790 -45 E HB2 2.110 -45 E HB3 2.040 -45 E CG 36.290 -45 E HG2 2.430 -45 E HG3 2.430 -46 K N 125.020 -46 K H 8.430 -46 K C 176.130 -46 K CA 57.790 -46 K HA 3.490 -46 K CB 32.290 -46 K HB2 1.620 -46 K HB3 1.710 -46 K CG 24.490 -46 K HG2 1.200 -46 K HG3 1.200 -46 K CD 29.490 -46 K HD2 1.360 -46 K HD3 1.360 -46 K CE 41.690 -46 K HE2 2.920 -46 K HE3 2.920 -47 S N 112.320 -47 S H 8.110 -47 S C 174.230 -47 S CA 57.690 -47 S HA 4.230 -47 S CB 63.290 -47 S HB2 3.960 -47 S HB3 3.710 -48 D N 125.820 -48 D H 7.010 -48 D C 177.630 -48 D CA 52.790 -48 D HA 4.490 -48 D CB 43.090 -48 D HB2 2.650 -48 D HB3 2.540 -49 P C 179.230 -49 P CA 64.190 -49 P HA 4.190 -49 P CB 31.890 -49 P HB2 2.130 -49 P HB3 1.320 -49 P HG2 1.820 -49 P HG3 1.280 -49 P CD 50.290 -49 P CG 26.390 -49 P HD2 3.750 -49 P HD3 3.550 -50 H N 118.420 -50 H H 9.450 -50 H C 173.830 -50 H CA 58.590 -50 H HA 4.650 -50 H CB 28.290 -50 H HB2 3.610 -50 H HB3 2.590 -50 H HD2 6.850 -50 H CD2 119.190 -50 H CE1 137.290 -50 H HE1 7.790 -51 I N 107.820 -51 I H 6.750 -51 I C 175.230 -51 I CA 59.890 -51 I HA 5.090 -51 I CB 37.390 -51 I HB 2.360 -51 I HG2 0.680 -51 I CG1 23.990 -51 I HG12 1.700 -51 I HG13 0.760 -51 I CG2 16.790 -51 I HD1 0.320 -51 I CD1 15.090 -52 K N 120.320 -52 K H 6.550 -52 K C 175.230 -52 K CA 56.990 -52 K HA 4.180 -52 K CB 32.190 -52 K HB2 1.760 -52 K HB3 1.560 -52 K CG 25.790 -52 K HG2 1.050 -52 K HG3 1.050 -52 K CD 29.390 -52 K HD2 1.260 -52 K HD3 1.260 -52 K CE 41.890 -52 K HE2 2.830 -52 K HE3 2.830 -53 L N 129.920 -53 L H 9.680 -53 L C 175.430 -53 L CA 53.190 -53 L HA 5.380 -53 L CB 44.290 -53 L HB2 1.450 -53 L HB3 1.020 -53 L CG 25.990 -53 L HG 2.020 -53 L HD1 0.670 -53 L HD2 0.550 -53 L CD1 26.690 -53 L CD2 21.990 -54 Q N 120.320 -54 Q H 9.370 -54 Q C 175.030 -54 Q CA 53.990 -54 Q HA 4.570 -54 Q CB 31.390 -54 Q HB2 1.820 -54 Q HB3 1.670 -54 Q CG 33.590 -54 Q HG2 2.060 -54 Q HG3 2.060 -54 Q HE21 7.460 -54 Q HE22 6.520 -54 Q NE2 110.100 -55 L N 132.120 -55 L H 9.120 -55 L C 176.230 -55 L CA 54.690 -55 L HA 5.230 -55 L CB 42.090 -55 L HB2 1.630 -55 L HB3 1.440 -55 L CG 29.790 -55 L HG 1.570 -55 L HD1 0.770 -55 L HD2 0.650 -55 L CD1 26.190 -55 L CD2 24.590 -56 Q N 121.620 -56 Q H 8.310 -56 Q C 174.630 -56 Q CA 54.490 -56 Q HA 4.530 -56 Q CB 31.490 -56 Q HB2 1.980 -56 Q HB3 1.980 -56 Q CG 34.090 -56 Q HG2 2.180 -56 Q HG3 2.180 -56 Q HE21 7.730 -56 Q HE22 6.710 -56 Q NE2 110.000 -57 A N 128.620 -57 A H 8.450 -57 A C 177.630 -57 A CA 51.990 -57 A HA 4.700 -57 A CB 18.790 -57 A HB 1.090 -58 E N 126.920 -58 E H 8.400 -58 E C 176.230 -58 E CA 56.190 -58 E HA 4.420 -58 E CB 29.590 -58 E HB2 1.820 -58 E HB3 1.590 -58 E CG 34.190 -58 E HG2 2.050 -58 E HG3 2.050 -59 E N 119.720 -59 E H 8.530 -59 E C 175.130 -59 E CA 55.190 -59 E HA 4.250 -59 E CB 31.090 -59 E HB2 2.070 -59 E HB3 1.730 -59 E CG 36.190 -59 E HG2 2.060 -59 E HG3 2.060 -60 R N 120.520 -60 R H 8.590 -60 R C 178.130 -60 R CA 58.490 -60 R HA 4.080 -60 R CB 29.090 -60 R HB2 1.800 -60 R HB3 1.800 -60 R CG 26.690 -60 R HG2 1.640 -60 R HG3 1.640 -60 R CD 43.190 -60 R HD2 3.190 -60 R HD3 3.190 -61 G N 114.520 -61 G H 8.740 -61 G C 173.630 -61 G CA 45.990 -61 G HA2 4.360 -61 G HA3 4.100 -62 V N 122.020 -62 V H 8.320 -62 V C 176.030 -62 V CA 60.790 -62 V HA 5.090 -62 V CB 33.790 -62 V HB 1.770 -62 V HG1 0.670 -62 V HG2 0.680 -62 V CG1 22.490 -62 V CG2 21.690 -63 V N 119.920 -63 V H 9.710 -63 V C 175.830 -63 V CA 58.390 -63 V HA 5.830 -63 V CB 35.790 -63 V HB 2.360 -63 V HG1 1.000 -63 V HG2 1.000 -63 V CG1 21.890 -63 V CG2 18.890 -64 S N 114.720 -64 S H 8.730 -64 S C 173.830 -64 S CA 56.790 -64 S HA 5.140 -64 S CB 66.290 -64 S HB2 3.960 -64 S HB3 3.550 -65 I N 122.820 -65 I H 10.470 -65 I C 172.730 -65 I CA 61.590 -65 I HA 4.300 -65 I CB 40.390 -65 I HB 1.500 -65 I CG1 27.090 -65 I HG12 1.280 -65 I HG13 0.480 -65 I HG2 0.370 -65 I CG2 18.190 -65 I HD1 -0.190 -65 I CD1 11.890 -66 K N 127.620 -66 K H 8.760 -66 K C 177.530 -66 K CA 53.590 -66 K HA 4.580 -66 K CB 35.990 -66 K HB2 1.590 -66 K HB3 1.480 -66 K CG 24.790 -66 K HG2 0.570 -66 K HG3 -0.110 -66 K CD 29.290 -66 K HD2 1.250 -66 K HD3 1.250 -66 K CE 42.190 -66 K HE2 2.580 -66 K HE3 2.380 -67 G N 114.120 -67 G H 9.170 -67 G C 174.430 -67 G CA 46.690 -67 G HA2 4.200 -67 G HA3 3.340 -68 V N 128.220 -68 V H 7.890 -68 V C 178.230 -68 V CA 66.990 -68 V HA 3.290 -68 V CB 31.590 -68 V HB 1.780 -68 V HG1 0.530 -68 V HG2 0.820 -68 V CG1 22.290 -68 V CG2 20.690 -69 S N 115.820 -69 S H 9.320 -69 S C 176.830 -69 S CA 61.090 -69 S HA 4.180 -69 S CB 61.990 -69 S HB2 3.710 -69 S HB3 3.710 -70 A N 120.020 -70 A H 8.590 -70 A C 176.830 -70 A CA 52.990 -70 A HA 3.850 -70 A CB 19.190 -70 A HB 0.970 -71 N N 115.520 -71 N H 8.110 -71 N C 174.330 -71 N CA 53.090 -71 N HA 3.980 -71 N CB 37.090 -71 N HB2 3.270 -71 N HB3 2.370 -71 N HD21 7.430 -71 N HD22 6.690 -71 N ND2 108.200 -72 R N 112.320 -72 R H 6.630 -72 R C 173.430 -72 R CA 53.490 -72 R HA 4.660 -72 R CB 37.790 -72 R HB2 1.260 -72 R HB3 0.780 -72 R CG 28.490 -72 R HG2 1.650 -72 R HG3 1.150 -72 R CD 43.190 -72 R HD2 2.800 -72 R HD3 2.800 -73 Y N 120.620 -73 Y H 9.490 -73 Y C 175.830 -73 Y CA 57.090 -73 Y HA 4.870 -73 Y CB 40.390 -73 Y HB2 3.050 -73 Y HB3 2.650 -73 Y HD1 6.830 -73 Y HD2 6.830 -73 Y CD1 132.990 -73 Y CD2 132.990 -73 Y CE1 117.890 -73 Y CE2 117.890 -73 Y HE1 6.690 -73 Y HE2 6.690 -74 L N 124.420 -74 L H 9.080 -74 L C 174.330 -74 L CA 56.090 -74 L HA 4.040 -74 L CB 42.990 -74 L HB2 1.900 -74 L HB3 1.050 -74 L HD1 0.310 -74 L HD2 0.780 -74 L CD1 26.890 -74 L CD2 25.690 -75 A N 127.520 -75 A H 9.010 -75 A C 175.230 -75 A CA 50.290 -75 A HA 5.110 -75 A CB 22.490 -75 A HB 1.200 -76 M N 119.320 -76 M H 7.630 -76 M C 175.130 -76 M CA 53.490 -76 M HA 5.360 -76 M CB 35.590 -76 M HB2 2.430 -76 M HB3 2.070 -76 M CG 30.690 -76 M HG2 3.020 -76 M HG3 2.610 -76 M CE 15.890 -76 M HE 2.130 -77 K N 122.020 -77 K H 8.400 -77 K C 176.330 -77 K CA 52.990 -77 K HA 4.790 -77 K CB 31.690 -77 K HB2 2.090 -77 K HB3 1.930 -77 K CG 23.490 -77 K HG2 1.270 -77 K HG3 1.470 -77 K CD 25.090 -77 K HD2 1.560 -77 K HD3 1.560 -77 K CE 40.490 -77 K HE2 3.310 -77 K HE3 2.770 -78 E N 118.120 -78 E H 8.660 -78 E C 175.530 -78 E CA 58.290 -78 E CB 28.790 -78 E HB2 1.250 -78 E HB3 1.250 -78 E CG 35.090 -78 E HG2 2.200 -78 E HG3 2.200 -79 D N 116.520 -79 D H 7.810 -79 D C 177.130 -79 D CA 52.090 -79 D HA 4.570 -79 D CB 40.090 -79 D HB2 2.990 -79 D HB3 2.540 -80 G N 109.320 -80 G H 8.530 -80 G C 174.130 -80 G CA 44.390 -80 G HA2 3.620 -80 G HA3 3.390 -81 R N 118.820 -81 R H 7.410 -81 R C 174.230 -81 R CA 56.790 -81 R HA 3.980 -81 R CB 30.690 -81 R HB2 1.680 -81 R HB3 1.390 -81 R CG 27.290 -81 R HG2 1.700 -81 R HG3 1.700 -81 R CD 43.390 -81 R HD2 3.280 -81 R HD3 3.080 -82 L C 175.430 -82 L CA 52.490 -82 L HA 5.230 -82 L CB 43.190 -82 L HB2 0.920 -82 L HB3 0.920 -82 L HG 1.480 -82 L HD1 0.930 -82 L HD2 0.910 -82 L CD1 26.090 -82 L CD2 23.290 -83 L N 121.120 -83 L H 8.640 -83 L C 173.930 -83 L CA 54.190 -83 L HA 4.490 -83 L CB 44.690 -83 L HB2 1.710 -83 L HB3 1.420 -83 L HG 1.400 -83 L HD1 0.780 -83 L HD2 0.780 -83 L CD1 25.790 -83 L CD2 24.090 -84 A N 123.020 -84 A H 8.760 -84 A C 176.930 -84 A CA 49.990 -84 A HA 5.310 -84 A CB 22.090 -84 A HB 0.930 -85 S N 121.720 -85 S H 9.740 -85 S C 175.630 -85 S CA 56.190 -85 S HA 4.670 -85 S CB 65.490 -85 S HB2 3.790 -85 S HB3 3.790 -86 K N 126.420 -86 K H 9.370 -86 K C 176.230 -86 K CA 59.590 -86 K HA 4.240 -86 K CB 32.790 -86 K HB2 1.960 -86 K HB3 1.820 -86 K CG 25.390 -86 K HG2 1.580 -86 K HG3 1.500 -86 K CD 29.190 -86 K HD2 1.750 -86 K HD3 1.750 -86 K CE 41.690 -86 K HE2 2.990 -86 K HE3 2.990 -87 S N 110.920 -87 S H 7.680 -87 S C 173.030 -87 S CA 55.990 -87 S HA 4.720 -87 S CB 64.990 -87 S HB2 3.680 -87 S HB3 3.590 -88 V N 123.220 -88 V H 8.350 -88 V C 175.830 -88 V CA 62.990 -88 V HA 3.600 -88 V CB 30.790 -88 V HB 1.270 -88 V HG1 0.440 -88 V HG2 -0.060 -88 V CG1 21.290 -88 V CG2 20.490 -89 T N 119.820 -89 T H 7.240 -89 T C 174.430 -89 T CA 58.890 -89 T HA 4.650 -89 T CB 72.090 -89 T HB 4.500 -89 T HG2 0.990 -89 T CG2 20.890 -90 D N 117.820 -90 D H 8.770 -90 D C 177.630 -90 D CA 55.790 -90 D HA 4.250 -90 D CB 39.090 -90 D HB2 2.670 -90 D HB3 2.670 -91 E N 119.520 -91 E H 7.690 -91 E C 177.230 -91 E CA 57.290 -91 E HA 4.090 -91 E CB 30.090 -91 E HB2 2.900 -91 E HB3 1.670 -91 E CG 38.590 -91 E HG2 2.510 -91 E HG3 2.300 -92 C N 115.820 -92 C H 7.660 -92 C C 173.130 -92 C CA 57.790 -92 C HA 5.220 -92 C CB 27.590 -92 C HB2 3.070 -92 C HB3 2.520 -93 F N 115.520 -93 F H 6.390 -93 F C 175.130 -93 F CA 56.290 -93 F HA 5.090 -93 F CB 41.290 -93 F HB2 2.350 -93 F HB3 2.210 -93 F HD1 6.760 -93 F HD2 6.760 -93 F CD1 130.390 -93 F CD2 130.390 -93 F CE1 131.390 -93 F CE2 131.390 -93 F HE1 6.970 -93 F HE2 6.970 -93 F CZ 129.790 -93 F HZ 6.950 -94 F N 121.420 -94 F H 9.380 -94 F C 175.130 -94 F CA 56.390 -94 F HA 4.980 -94 F CB 42.990 -94 F HB2 2.890 -94 F HB3 2.630 -94 F HD1 6.900 -94 F HD2 6.900 -94 F CD1 131.490 -94 F CD2 131.490 -94 F CE1 130.290 -94 F CE2 130.290 -94 F HE1 7.140 -94 F HE2 7.140 -94 F CZ 128.990 -94 F HZ 6.970 -95 F N 122.420 -95 F H 10.230 -95 F C 176.130 -95 F CA 57.390 -95 F HA 5.270 -95 F CB 39.490 -95 F HB2 3.070 -95 F HB3 2.860 -95 F HD1 7.080 -95 F HD2 7.080 -95 F CD1 131.890 -95 F CD2 131.890 -95 F CE1 130.790 -95 F CE2 130.790 -95 F HE1 7.260 -95 F HE2 7.260 -95 F CZ 130.990 -95 F HZ 7.390 -96 E N 129.320 -96 E H 8.650 -96 E C 175.430 -96 E CA 54.290 -96 E HA 4.970 -96 E CB 32.290 -96 E HB2 2.180 -96 E HB3 1.850 -96 E CG 37.390 -96 E HG2 1.780 -96 E HG3 1.780 -97 R N 129.920 -97 R H 8.500 -97 R C 173.830 -97 R CA 54.190 -97 R HA 4.730 -97 R CB 33.790 -97 R HB2 1.830 -97 R HB3 1.570 -97 R CG 27.390 -97 R HG2 1.600 -97 R HG3 1.430 -97 R CD 43.290 -97 R HD2 3.170 -97 R HD3 3.170 -98 L N 127.320 -98 L H 8.320 -98 L C 176.830 -98 L CA 55.090 -98 L HA 4.760 -98 L CB 42.390 -98 L HB2 1.690 -98 L HB3 1.380 -98 L CG 25.790 -98 L HG 1.580 -98 L HD1 0.840 -98 L HD2 0.840 -98 L CD1 23.490 -98 L CD2 23.490 -99 E N 128.620 -99 E H 9.360 -99 E C 176.730 -99 E CA 55.190 -99 E HA 4.640 -99 E CB 30.090 -99 E HB2 2.120 -99 E HB3 1.890 -99 E CG 35.490 -99 E HG2 2.250 -99 E HG3 2.250 -100 S N 113.720 -100 S H 8.310 -100 S C 174.730 -100 S CA 59.090 -100 S HA 4.330 -100 S CB 63.390 -100 S HB2 3.870 -100 S HB3 3.870 -101 N N 119.020 -101 N H 8.690 -101 N C 174.130 -101 N CA 53.990 -101 N HA 4.430 -101 N CB 37.390 -101 N HB2 2.990 -101 N HB3 2.990 -101 N HD21 7.550 -101 N HD22 6.450 -101 N ND2 109.200 -102 N N 108.720 -102 N H 8.380 -102 N C 173.730 -102 N CA 55.390 -102 N HA 4.210 -102 N CB 37.290 -102 N HB2 3.000 -102 N HB3 2.880 -102 N HD21 7.330 -102 N HD22 6.840 -102 N ND2 110.600 -103 Y N 118.420 -103 Y H 7.770 -103 Y C 174.230 -103 Y CA 58.890 -103 Y HA 4.500 -103 Y CB 40.390 -103 Y HB2 3.140 -103 Y HB3 2.770 -103 Y HD1 7.070 -103 Y HD2 7.070 -103 Y CD1 133.790 -103 Y CD2 133.790 -103 Y CE1 118.190 -103 Y CE2 118.190 -103 Y HE1 6.810 -103 Y HE2 6.810 -104 N N 119.320 -104 N H 9.720 -104 N C 175.330 -104 N CA 51.290 -104 N HA 5.970 -104 N CB 42.390 -104 N HB2 2.780 -104 N HB3 2.380 -104 N HD21 6.710 -104 N HD22 6.210 -104 N ND2 104.700 -105 T N 107.320 -105 T H 8.690 -105 T C 173.530 -105 T CA 59.290 -105 T HA 5.120 -105 T CB 72.890 -105 T HB 4.540 -105 T HG2 1.230 -105 T CG2 21.990 -106 Y N 120.120 -106 Y H 10.620 -106 Y C 173.530 -106 Y CA 57.790 -106 Y HA 5.190 -106 Y CB 39.690 -106 Y HB2 2.460 -106 Y HB3 2.260 -106 Y HD1 6.650 -106 Y HD2 6.650 -106 Y CD1 131.690 -106 Y CD2 131.690 -106 Y CE1 117.890 -106 Y CE2 117.890 -106 Y HE1 6.550 -106 Y HE2 6.550 -107 R N 126.720 -107 R H 8.720 -107 R C 176.530 -107 R CA 53.990 -107 R HA 4.850 -107 R CB 34.890 -107 R HB2 1.890 -107 R HB3 1.580 -107 R CG 26.190 -107 R CD 42.990 -108 S N 121.020 -108 S H 8.790 -108 S C 173.530 -108 S CA 59.290 -108 S HA 3.900 -108 S CB 62.390 -108 S HB2 4.600 -108 S HB3 4.150 -109 R N 123.920 -109 R H 7.430 -109 R C 175.430 -109 R CA 56.890 -109 R HA 3.930 -109 R CB 30.990 -109 R HB2 1.360 -109 R HB3 0.410 -109 R CG 26.390 -109 R HG2 1.370 -109 R HG3 1.300 -109 R CD 43.890 -109 R HD2 2.830 -109 R HD3 2.310 -110 K N 118.920 -110 K H 7.500 -110 K C 176.230 -110 K CA 56.890 -110 K HA 3.840 -110 K CB 34.290 -110 K HB2 1.090 -110 K HB3 0.750 -110 K CG 24.990 -110 K HG2 0.530 -110 K HG3 0.320 -110 K CD 29.390 -110 K HD2 1.130 -110 K HD3 1.130 -110 K CE 42.190 -110 K HE2 2.800 -110 K HE3 2.720 -111 Y N 123.420 -111 Y H 7.970 -111 Y C 176.630 -111 Y CA 55.090 -111 Y HA 4.400 -111 Y CB 36.690 -111 Y HB2 2.700 -111 Y HB3 1.960 -111 Y HD1 6.750 -111 Y HD2 6.750 -111 Y CD1 133.290 -111 Y CD2 133.290 -111 Y CE1 117.290 -111 Y CE2 117.290 -111 Y HE1 6.950 -111 Y HE2 6.950 -112 T N 104.620 -112 T H 6.690 -112 T C 176.530 -112 T CA 64.390 -112 T HA 4.590 -112 T CB 69.290 -112 T HB 4.240 -112 T HG2 1.190 -112 T CG2 22.190 -113 S N 116.720 -113 S H 8.100 -113 S C 173.130 -113 S CA 58.090 -113 S HA 4.680 -113 S CB 63.590 -113 S HB2 4.010 -113 S HB3 3.760 -114 W N 122.320 -114 W H 8.270 -114 W C 174.430 -114 W CA 54.290 -114 W HA 5.180 -114 W CB 33.290 -114 W HB2 3.700 -114 W HB3 2.860 -114 W HD1 6.780 -114 W CD1 124.290 -114 W HE1 10.060 -114 W HH2 7.050 -114 W CH2 124.490 -114 W HZ3 6.600 -114 W NE1 125.300 -114 W CZ2 113.690 -114 W HZ2 7.350 -115 Y N 120.020 -115 Y H 8.290 -115 Y C 176.830 -115 Y CA 56.790 -115 Y HA 5.360 -115 Y CB 41.590 -115 Y HB2 3.480 -115 Y HB3 2.520 -115 Y HD1 7.280 -115 Y HD2 7.280 -115 Y CD1 133.790 -115 Y CD2 133.790 -115 Y CE1 117.390 -115 Y CE2 117.390 -115 Y HE1 6.750 -115 Y HE2 6.750 -116 V N 122.420 -116 V H 8.660 -116 V C 176.830 -116 V CA 63.890 -116 V HA 3.690 -116 V CB 32.390 -116 V HB 1.850 -116 V HG1 0.290 -116 V HG2 0.430 -116 V CG1 23.590 -116 V CG2 20.490 -117 A N 129.420 -117 A H 8.770 -117 A C 175.930 -117 A CA 51.790 -117 A HA 5.340 -117 A CB 25.890 -117 A HB 1.240 -118 L N 117.120 -118 L H 7.810 -118 L C 176.330 -118 L CA 53.290 -118 L HA 4.820 -118 L CB 44.890 -118 L HB2 2.160 -118 L HB3 1.020 -118 L HG 1.640 -118 L HD1 0.720 -118 L HD2 0.600 -118 L CD1 27.090 -118 L CD2 21.090 -119 K N 117.520 -119 K H 8.520 -119 K C 178.130 -119 K CA 55.790 -119 K HA 4.190 -119 K CB 35.190 -119 K HB2 2.000 -119 K HB3 1.630 -119 K CG 25.390 -120 R N 119.420 -120 R H 9.150 -120 R C 175.930 -120 R CA 57.790 -120 R HA 4.070 -120 R CB 29.090 -120 R HB2 1.800 -120 R HB3 1.800 -120 R CG 26.590 -120 R HG2 1.560 -120 R HG3 1.560 -120 R CD 43.290 -120 R HD2 3.120 -120 R HD3 3.120 -121 T N 104.720 -121 T H 6.710 -121 T C 176.430 -121 T CA 60.790 -121 T HA 4.170 -121 T CB 69.790 -121 T HB 4.390 -121 T HG2 1.150 -121 T CG2 22.090 -122 G N 113.120 -122 G H 7.700 -122 G C 171.930 -122 G CA 43.990 -122 G HA2 3.090 -122 G HA3 1.730 -123 Q N 115.420 -123 Q H 6.490 -123 Q C 176.030 -123 Q CA 53.190 -123 Q HA 4.600 -123 Q CB 29.890 -123 Q HB2 1.900 -123 Q HB3 1.310 -123 Q CG 33.390 -123 Q HG2 2.180 -123 Q HG3 2.180 -123 Q HE21 7.550 -123 Q HE22 6.950 -123 Q NE2 112.500 -124 Y N 118.020 -124 Y H 8.510 -124 Y C 173.030 -124 Y CA 58.090 -124 Y HA 4.850 -124 Y CB 38.290 -124 Y HB2 3.380 -124 Y HB3 2.590 -124 Y HD1 7.130 -124 Y HD2 7.130 -124 Y CD1 134.090 -124 Y CD2 134.090 -124 Y CE1 117.790 -124 Y CE2 117.790 -124 Y HE1 6.920 -124 Y HE2 6.920 -125 K N 123.620 -125 K H 8.110 -125 K C 174.430 -125 K CA 53.790 -125 K HA 4.190 -125 K CB 35.190 -125 K HB2 1.540 -125 K HB3 1.080 -125 K CG 25.390 -125 K HG2 1.290 -125 K HG3 1.290 -125 K CD 30.690 -125 K HD2 1.290 -125 K HD3 1.170 -125 K HE2 2.750 -125 K HE3 2.750 -126 L N 127.520 -126 L H 8.560 -126 L C 180.330 -126 L CA 55.490 -126 L HA 3.980 -126 L CB 42.790 -126 L HB2 1.410 -126 L HB3 1.220 -126 L CG 27.490 -126 L HG 1.570 -126 L HD1 0.820 -126 L HD2 0.820 -126 L CD1 24.390 -126 L CD2 24.090 -127 G N 110.520 -127 G H 9.710 -127 G C 175.230 -127 G CA 46.690 -127 G HA2 3.860 -127 G HA3 3.600 -128 S N 110.620 -128 S H 6.310 -128 S C 175.130 -128 S CA 58.190 -128 S HA 3.180 -128 S CB 61.990 -128 S HB2 3.740 -128 S HB3 2.780 -129 K N 120.520 -129 K H 7.730 -129 K C 177.030 -129 K CA 54.490 -129 K HA 4.570 -129 K CB 32.090 -129 K HB2 2.040 -129 K HB3 1.650 -129 K CG 24.790 -129 K HG2 1.370 -129 K HG3 1.250 -129 K CD 28.090 -129 K HD2 1.580 -129 K HD3 1.580 -129 K CE 41.990 -129 K HE2 2.890 -129 K HE3 2.820 -130 T N 110.520 -130 T H 7.390 -130 T C 174.030 -130 T CA 60.990 -130 T HA 4.880 -130 T CB 72.890 -130 T HB 4.110 -130 T HG2 1.340 -130 T CG2 22.590 -131 G H 6.570 -131 G C 169.030 -131 G CA 45.090 -131 G HA2 4.340 -131 G HA3 4.340 -132 P C 177.930 -132 P CA 62.890 -132 P HA 4.020 -132 P CB 31.990 -132 P HB2 2.270 -132 P HB3 1.880 -132 P CG 27.190 -132 P HG2 2.070 -132 P HG3 2.070 -132 P CD 49.490 -132 P HD2 3.850 -132 P HD3 3.850 -133 G N 110.220 -133 G H 8.570 -133 G C 174.330 -133 G CA 45.190 -133 G HA2 3.960 -133 G HA3 3.590 -134 Q N 117.920 -134 Q H 6.680 -134 Q C 177.130 -134 Q CA 54.990 -134 Q HA 4.220 -134 Q CB 28.890 -134 Q HB2 2.210 -134 Q HB3 1.820 -134 Q CG 32.990 -134 Q HG2 2.350 -134 Q HG3 2.350 -135 K N 124.520 -135 K H 8.880 -135 K C 177.730 -135 K CA 59.290 -135 K HA 3.700 -135 K CB 32.190 -135 K HB2 1.570 -135 K HB3 1.240 -135 K CG 25.690 -135 K HG2 1.570 -135 K HG3 1.410 -135 K CD 29.290 -135 K HD2 1.500 -135 K HD3 1.500 -135 K CE 41.390 -135 K HE2 2.900 -135 K HE3 2.900 -136 A N 114.620 -136 A H 7.740 -136 A C 175.530 -136 A CA 54.190 -136 A HA 3.960 -136 A CB 21.090 -136 A HB 1.330 -137 I N 101.420 -137 I H 6.120 -137 I C 175.530 -137 I CA 59.490 -137 I HA 5.070 -137 I CB 38.290 -137 I HB 2.330 -137 I HG2 0.730 -137 I CG1 24.490 -137 I HG12 1.370 -137 I HG13 1.370 -137 I CG2 17.490 -137 I HD1 0.170 -137 I CD1 13.690 -138 L N 122.120 -138 L H 6.970 -138 L C 175.950 -138 L CA 53.890 -138 L HA 4.730 -138 L CB 42.390 -138 L HB2 1.680 -138 L HB3 0.880 -138 L HG 0.880 -138 L HD1 0.660 -138 L HD2 0.530 -138 L CD1 22.190 -138 L CD2 26.490 -139 F N 121.120 -139 F H 9.770 -139 F C 174.630 -139 F CA 56.390 -139 F HA 5.560 -139 F CB 44.090 -139 F HB2 3.090 -139 F HB3 2.650 -139 F HD1 7.190 -139 F HD2 7.190 -139 F CD1 131.790 -139 F CD2 131.790 -139 F CE1 130.790 -139 F CE2 130.790 -139 F HE1 7.320 -139 F HE2 7.320 -139 F CZ 128.990 -139 F HZ 6.950 -140 L N 128.820 -140 L H 10.240 -140 L C 175.430 -140 L CA 51.190 -140 L HA 4.960 -140 L CB 44.590 -140 L HB2 1.920 -140 L HB3 0.870 -140 L CG 26.690 -140 L HG 1.230 -140 L HD1 0.620 -140 L HD2 0.560 -140 L CD1 25.590 -140 L CD2 23.990 -141 P C 176.530 -141 P CA 61.490 -141 P HA 5.190 -141 P CB 30.590 -141 P HB2 1.950 -141 P HB3 1.950 -141 P CG 27.890 -141 P HG2 2.220 -141 P HG3 1.970 -141 P CD 51.290 -141 P HD2 4.400 -141 P HD3 3.850 -142 M N 125.520 -142 M H 9.440 -142 M C 175.430 -142 M CA 54.390 -142 M HA 4.670 -142 M CB 36.390 -142 M HB2 2.270 -142 M HB3 1.820 -142 M CG 31.890 -142 M HG2 2.680 -142 M HG3 2.420 -142 M CE 16.890 -142 M HE 1.880 -143 S N 115.920 -143 S H 8.730 -143 S C 175.230 -143 S CA 59.090 -143 S HA 4.330 -143 S CB 63.390 -143 S HB2 3.970 -143 S HB3 3.790 -144 A N 127.420 -144 A H 8.460 -144 A C 176.130 -144 A CA 51.190 -144 A HA 4.360 -144 A CB 18.890 -144 A HB 1.100 -145 K N 120.020 -145 K H 8.010 -145 K C 175.930 -145 K CA 56.590 -145 K HA 4.170 -145 K CB 32.990 -145 K HB2 1.770 -145 K HB3 1.640 -145 K CG 24.590 -145 K HG2 1.360 -145 K HG3 1.360 -145 K CD 28.890 -145 K HD2 2.220 -145 K HD3 2.220 -145 K CE 41.790 -145 K HE2 2.920 -145 K HE3 2.920 -146 S N 122.120 -146 S H 7.820 -146 S C 178.730 -146 S CA 59.890 -146 S HA 4.110 -146 S CB 64.490 -146 S HB2 3.750 -146 S HB3 3.750 - -S2 -15 0.313986720363 G -26 0.824690528113 K -82 0.929954437621 L -99 0.832512425535 E -108 0.827036766283 S -111 0.835973949289 Y -126 0.838382141125 L -144 0.739069228511 A - -pH -5.50 diff --git a/train_model/shifts/R031_bmr4102.tab b/train_model/shifts/R031_bmr4102.tab deleted file mode 100644 index a941a0b..0000000 --- a/train_model/shifts/R031_bmr4102.tab +++ /dev/null @@ -1,1249 +0,0 @@ -DATA SEQUENCE QKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPDHWHGDCLGGLGYLQRKGVQSYANQMTIDLAKEKGLEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -2 Q HA 4.470 -2 Q CA 55.550 -2 Q CB 29.750 -2 Q C 175.830 -3 K HA 4.450 -3 K H 8.620 -3 K CA 56.650 -3 K CB 33.250 -3 K C 176.130 -3 K N 123.350 -4 S HA 5.140 -4 S H 8.410 -4 S CA 57.450 -4 S CB 65.050 -4 S C 173.930 -4 S N 118.950 -5 V HA 4.350 -5 V H 9.190 -5 V CA 60.950 -5 V CB 34.650 -5 V C 174.830 -5 V N 123.350 -6 K HA 4.610 -6 K H 8.720 -6 K CA 56.250 -6 K CB 32.250 -6 K C 177.130 -6 K N 127.050 -7 I HA 4.100 -7 I H 8.070 -7 I CA 62.450 -7 I CB 38.050 -7 I C 175.130 -7 I N 123.250 -8 S HA 4.630 -8 S H 8.440 -8 S CA 56.650 -8 S CB 64.850 -8 S N 115.650 -9 D HA 4.390 -9 D H 8.930 -9 D CA 57.450 -9 D CB 40.450 -9 D C 176.530 -9 D N 117.750 -10 D HA 4.670 -10 D H 8.280 -10 D CA 53.450 -10 D CB 42.350 -10 D C 175.130 -10 D N 112.750 -11 I HA 5.330 -11 I H 7.210 -11 I CA 60.950 -11 I CB 40.550 -11 I C 174.530 -11 I N 118.850 -12 S HA 5.350 -12 S H 8.740 -12 S CA 56.650 -12 S CB 66.450 -12 S C 172.730 -12 S N 122.250 -13 I HA 5.050 -13 I H 9.280 -13 I CA 60.050 -13 I CB 41.650 -13 I C 174.830 -13 I N 122.050 -14 T HA 4.860 -14 T H 9.360 -14 T CA 62.050 -14 T CB 71.450 -14 T C 173.030 -14 T N 123.350 -15 Q HA 3.950 -15 Q H 9.140 -15 Q CA 56.850 -15 Q CB 29.150 -15 Q C 174.830 -15 Q N 129.950 -16 L HA 4.240 -16 L H 8.720 -16 L CA 56.250 -16 L CB 43.050 -16 L C 176.430 -16 L N 127.050 -17 S HA 4.760 -17 S H 8.500 -17 S CA 56.550 -17 S CB 65.750 -17 S C 173.530 -17 S N 115.750 -18 D HA 4.810 -18 D H 8.690 -18 D CA 57.750 -18 D CB 40.450 -18 D C 176.830 -18 D N 117.250 -19 K HA 4.690 -19 K H 7.590 -19 K CA 56.050 -19 K CB 35.450 -19 K C 174.730 -19 K N 114.150 -20 V HA 5.030 -20 V H 7.050 -20 V CA 61.850 -20 V CB 33.850 -20 V C 173.330 -20 V N 116.350 -21 Y HA 5.220 -21 Y H 9.610 -21 Y CA 55.550 -21 Y CB 41.450 -21 Y C 175.630 -21 Y N 126.550 -22 T HA 5.470 -22 T H 9.600 -22 T CA 58.950 -22 T CB 71.350 -22 T C 171.430 -22 T N 115.950 -23 Y HA 5.950 -23 Y H 8.100 -23 Y CA 55.050 -23 Y CB 42.950 -23 Y C 172.730 -23 Y N 124.750 -24 V HA 5.010 -24 V H 8.930 -24 V CA 60.750 -24 V CB 34.350 -24 V C 175.730 -24 V N 121.250 -25 S HA 5.690 -25 S H 9.840 -25 S CA 55.550 -25 S CB 65.950 -25 S C 174.330 -25 S N 122.850 -26 L HA 4.910 -26 L H 9.050 -26 L CA 54.550 -26 L CB 43.950 -26 L C 176.130 -26 L N 127.550 -27 A HA 4.510 -27 A H 8.130 -27 A CA 51.750 -27 A CB 22.750 -27 A C 175.330 -27 A N 125.050 -28 E HA 4.660 -28 E H 8.570 -28 E CA 56.250 -28 E CB 29.950 -28 E C 176.130 -28 E N 122.550 -29 I HA 4.340 -29 I H 8.620 -29 I CA 60.050 -29 I CB 39.150 -29 I C 176.130 -29 I N 127.650 -30 E HA 4.080 -30 E H 9.010 -30 E CA 58.950 -30 E C 177.230 -30 E N 130.450 -31 G HA2 3.900 -31 G HA3 3.900 -31 G H 8.950 -31 G CA 45.150 -31 G C 174.330 -31 G N 115.450 -32 W HA 4.760 -32 W H 8.540 -32 W CA 57.050 -32 W C 176.030 -32 W N 120.450 -33 G HA2 4.070 -33 G HA3 4.070 -33 G H 8.370 -33 G CA 44.750 -33 G C 172.830 -33 G N 109.550 -34 M HA 4.710 -34 M H 8.500 -34 M CA 54.550 -34 M C 176.430 -34 M N 121.450 -35 V HA 4.710 -35 V H 9.090 -35 V CA 59.350 -35 V C 174.630 -36 P HA 5.270 -36 P CA 61.750 -36 P CB 31.750 -36 P C 177.430 -37 S HA 4.730 -37 S H 9.390 -37 S CA 59.050 -37 S CB 65.450 -37 S C 171.530 -37 S N 121.250 -38 N HA 5.790 -38 N H 7.830 -38 N CA 50.950 -38 N C 175.630 -38 N N 119.250 -39 G H 6.510 -39 G CA 45.450 -39 G C 173.530 -39 G N 102.650 -40 M HA 5.790 -40 M H 9.350 -40 M CA 53.450 -40 M CB 36.150 -40 M C 173.730 -40 M N 119.150 -41 I HA 5.120 -41 I H 9.160 -41 I CA 60.350 -41 I CB 41.850 -41 I C 173.930 -41 I N 122.450 -42 V HA 5.130 -42 V H 9.110 -42 V CA 60.250 -42 V CB 34.250 -42 V C 174.630 -42 V N 128.850 -43 I HA 5.220 -43 I H 9.370 -43 I CA 59.050 -43 I CB 40.550 -43 I C 174.930 -43 I N 124.850 -44 N HA 4.840 -44 N H 8.810 -44 N CA 53.550 -44 N CB 39.450 -44 N C 174.130 -44 N N 120.050 -45 N HA 3.750 -45 N H 9.060 -45 N CA 54.050 -45 N CB 36.550 -45 N C 175.130 -45 N N 125.450 -46 H HA 4.070 -46 H H 8.920 -46 H CA 58.250 -46 H CB 26.950 -46 H C 173.930 -46 H N 108.750 -47 Q HA 5.210 -47 Q H 8.270 -47 Q CA 54.850 -47 Q CB 31.550 -47 Q C 173.330 -47 Q N 121.550 -48 A HA 6.030 -48 A H 9.050 -48 A CA 49.050 -48 A CB 23.250 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7.360 -60 T CA 68.350 -60 T C 174.630 -60 T N 116.250 -61 E HA 3.290 -61 E H 8.240 -61 E CA 59.450 -61 E C 177.230 -61 E N 123.450 -62 M HA 4.090 -62 M H 7.340 -62 M CA 58.850 -62 M CB 31.950 -62 M C 179.030 -62 M N 117.550 -63 L HA 3.960 -63 L H 7.670 -63 L CA 58.050 -63 L CB 42.950 -63 L C 178.030 -63 L N 120.050 -64 V HA 3.460 -64 V H 8.840 -64 V CA 67.450 -64 V CB 30.850 -64 V C 178.730 -64 V N 119.550 -65 N HA 4.530 -65 N H 8.960 -65 N CA 55.650 -65 N CB 37.050 -65 N C 176.730 -65 N N 120.550 -66 W HA 4.260 -66 W H 7.830 -66 W CA 62.650 -66 W CB 28.150 -66 W C 178.430 -66 W N 122.350 -67 V HA 2.910 -67 V H 8.470 -67 V CA 66.750 -67 V CB 31.250 -67 V C 178.230 -67 V N 121.250 -68 T HA 4.340 -68 T H 8.230 -68 T CA 65.950 -68 T CB 69.350 -68 T C 176.930 -68 T N 115.550 -69 D HA 4.360 -69 D H 8.500 -69 D CA 56.850 -69 D CB 41.050 -69 D C 177.430 -69 D N 120.650 -70 S HA 4.180 -70 S H 8.570 -70 S CA 60.150 -70 S C 175.130 -70 S N 113.050 -71 L HA 4.220 -71 L H 6.610 -71 L CA 53.650 -71 L C 176.730 -71 L N 115.550 -72 H HA 4.490 -72 H H 6.790 -72 H CA 55.550 -72 H CB 25.750 -72 H C 173.530 -72 H N 113.350 -73 A HA 4.910 -73 A H 7.360 -73 A CA 49.650 -73 A CB 22.250 -73 A C 174.430 -73 A N 119.850 -74 K HA 4.610 -74 K H 7.680 -74 K CA 53.950 -74 K CB 34.650 -74 K C 176.630 -74 K N 119.750 -75 V HA 4.410 -75 V H 9.000 -75 V CA 62.850 -75 V CB 30.450 -75 V C 175.830 -75 V N 127.150 -76 T HA 4.870 -76 T H 9.240 -76 T CA 61.350 -76 T CB 70.850 -76 T C 176.430 -76 T N 117.750 -77 T HA 5.410 -77 T H 7.740 -77 T CA 63.450 -77 T CB 73.250 -77 T C 171.730 -77 T N 120.750 -78 F HA 6.040 -78 F H 9.200 -78 F CA 56.250 -78 F C 173.130 -78 F N 127.550 -79 I HA 5.270 -79 I H 7.530 -79 I CA 57.550 -79 I C 174.830 -80 P HA 5.120 -80 P CA 60.450 -80 P C 177.030 -81 D HA 4.460 -81 D H 10.090 -81 D CA 58.450 -81 D C 174.530 -81 D N 119.950 -82 H HA 4.660 -82 H H 7.650 -82 H CA 56.450 -82 H C 175.930 -83 W CA 58.450 -83 W CB 28.450 -83 W C 173.830 -84 H HA 4.210 -84 H H 5.530 -84 H CA 54.350 -84 H C 177.730 -84 H N 113.850 -85 G H 9.180 -85 G CA 48.050 -85 G C 173.730 -85 G N 110.550 -86 D HA 4.430 -86 D H 8.970 -86 D CA 53.550 -86 D CB 36.950 -86 D C 171.530 -86 D N 112.050 -87 C HA 4.560 -87 C H 7.870 -87 C CA 59.350 -87 C CB 31.750 -87 C C 176.830 -87 C N 113.450 -88 L HA 4.800 -88 L H 7.500 -88 L CA 61.050 -88 L C 177.530 -88 L N 111.950 -89 G H 8.270 -89 G CA 47.850 -89 G C 175.030 -89 G N 113.550 -90 G HA2 4.440 -90 G HA3 4.440 -90 G H 8.650 -90 G CA 43.850 -90 G C 175.530 -90 G N 107.850 -91 L HA 4.800 -91 L H 7.950 -91 L CA 56.950 -91 L C 177.030 -91 L N 121.250 -92 G H 9.320 -92 G CA 47.050 -92 G C 176.430 -92 G N 109.050 -93 Y HA 3.930 -93 Y H 7.360 -93 Y CA 61.750 -93 Y CB 37.550 -93 Y C 176.730 -93 Y N 122.550 -94 L HA 3.490 -94 L H 7.240 -94 L CA 57.150 -94 L CB 40.150 -94 L C 179.430 -94 L N 115.950 -95 Q HA 4.030 -95 Q H 8.690 -95 Q CA 59.350 -95 Q CB 27.350 -95 Q C 180.330 -95 Q N 118.550 -96 R HA 4.120 -96 R H 7.760 -96 R CA 59.050 -96 R CB 29.550 -96 R C 178.130 -96 R N 121.250 -97 K HA 4.270 -97 K H 7.250 -97 K CA 54.150 -97 K C 177.230 -97 K N 117.050 -98 G HA2 3.950 -98 G HA3 3.950 -98 G H 7.760 -98 G CA 45.850 -98 G C 174.530 -98 G N 108.450 -99 V HA 3.690 -99 V H 7.600 -99 V CA 63.150 -99 V CB 32.250 -99 V C 175.730 -99 V N 121.650 -100 Q HA 4.760 -100 Q H 8.150 -100 Q CA 55.750 -100 Q CB 30.450 -100 Q C 174.830 -100 Q N 127.850 -101 S HA 6.140 -101 S H 8.300 -101 S CA 56.050 -101 S CB 67.450 -101 S C 172.330 -101 S N 116.150 -102 Y HA 5.710 -102 Y H 8.680 -102 Y CA 55.650 -102 Y CB 41.850 -102 Y C 174.330 -102 Y N 122.250 -103 A HA 4.680 -103 A H 9.030 -103 A CA 50.450 -103 A CB 24.050 -103 A C 174.430 -103 A N 117.650 -104 N HA 3.200 -104 N H 8.600 -104 N CA 51.950 -104 N CB 36.250 -104 N C 178.030 -104 N N 118.450 -105 Q HA 4.080 -105 Q H 9.570 -105 Q CA 58.150 -105 Q CB 27.650 -105 Q C 177.230 -105 Q N 132.750 -106 M HA 4.380 -106 M H 7.450 -106 M CA 58.350 -106 M C 178.530 -106 M N 113.150 -107 T HA 4.060 -107 T H 7.150 -107 T CA 65.750 -107 T C 176.030 -107 T N 116.650 -108 I HA 3.250 -108 I H 7.280 -108 I CA 66.650 -108 I C 176.630 -109 D HA 5.290 -109 D CA 57.650 -109 D CB 42.350 -109 D C 179.830 -110 L HA 4.180 -110 L H 7.690 -110 L CA 58.050 -110 L CB 41.550 -110 L C 178.030 -110 L N 122.150 -111 A HA 4.670 -111 A H 8.540 -111 A CA 55.750 -111 A CB 22.850 -111 A C 179.830 -111 A N 122.050 -112 K HA 3.880 -112 K H 8.610 -112 K CA 59.550 -112 K CB 32.350 -112 K C 180.430 -112 K N 116.750 -113 E HA 4.010 -113 E H 7.720 -113 E CA 58.850 -113 E CB 29.750 -113 E C 178.330 -113 E N 120.050 -114 K HA 4.250 -114 K H 7.800 -114 K CA 55.950 -114 K C 176.830 -114 K N 116.250 -115 G HA2 4.020 -115 G HA3 4.020 -115 G H 7.760 -115 G CA 46.450 -115 G C 174.830 -115 G N 109.150 -116 L HA 4.670 -116 L H 8.170 -120 E HA 3.860 -120 E CA 59.450 -120 E CB 30.750 -120 E C 176.530 -121 H HA 4.970 -121 H H 7.720 -121 H CA 54.850 -121 H C 174.130 -121 H N 116.450 -122 G HA2 5.690 -122 G HA3 5.690 -122 G H 8.740 -122 G CA 44.150 -122 G C 174.230 -122 G N 111.550 -123 F HA 5.330 -123 F H 7.740 -123 F CA 55.650 -123 F C 173.430 -123 F N 115.750 -124 T HA 4.200 -124 T H 8.750 -124 T CA 61.550 -124 T CB 70.450 -124 T C 173.430 -124 T N 112.750 -125 D HA 5.200 -125 D H 9.060 -125 D CA 57.550 -125 D CB 41.850 -125 D C 175.130 -125 D N 122.050 -126 S HA 4.990 -126 S H 8.940 -126 S CA 57.050 -126 S CB 66.150 -126 S C 172.130 -126 S N 115.450 -127 L HA 4.250 -127 L H 7.700 -127 L CA 54.850 -127 L CB 45.850 -127 L C 174.830 -127 L N 121.350 -128 T HA 4.850 -128 T H 8.790 -128 T CA 62.050 -128 T CB 69.050 -128 T C 173.630 -128 T N 125.050 -129 V HA 3.780 -129 V H 8.940 -129 V CA 60.750 -129 V CB 33.150 -129 V C 173.830 -129 V N 130.650 -130 S HA 4.610 -130 S H 8.540 -130 S CA 55.850 -130 S CB 63.850 -130 S C 174.230 -130 S N 120.350 -131 L HA 4.640 -131 L H 9.290 -131 L CA 52.350 -131 L CB 42.150 -131 L C 175.030 -131 L N 132.550 -132 D HA 4.290 -132 D H 8.910 -132 D CA 54.850 -132 D C 174.330 -132 D N 127.650 -133 G HA2 3.840 -133 G HA3 3.840 -133 G H 7.240 -133 G CA 44.650 -133 G C 174.130 -133 G N 102.250 -134 M HA 4.840 -134 M H 7.340 -134 M CA 52.450 -134 M C 174.930 -135 P HA 4.590 -135 P CA 63.050 -135 P CB 32.750 -135 P C 176.130 -136 L HA 4.650 -136 L H 8.960 -136 L CA 54.650 -136 L CB 41.550 -136 L C 175.630 -136 L N 123.650 -137 Q HA 4.790 -137 Q H 9.020 -137 Q CA 55.750 -137 Q CB 29.850 -137 Q C 174.030 -137 Q N 121.250 -138 C HA 5.180 -138 C H 8.860 -138 C CA 56.950 -138 C CB 30.050 -138 C C 174.930 -138 C N 123.750 -139 Y HA 4.410 -139 Y H 8.910 -139 Y CA 57.850 -139 Y CB 42.850 -139 Y C 174.530 -139 Y N 118.050 -140 Y HA 5.160 -140 Y H 9.210 -140 Y CA 57.750 -140 Y C 175.030 -140 Y N 121.150 -141 L HA 4.520 -141 L H 9.620 -141 L CA 53.450 -141 L C 173.930 -141 L N 130.150 -142 G H 5.100 -142 G CA 43.650 -142 G C 174.130 -143 G H 8.440 -143 G CA 44.950 -143 G C 173.630 -143 G N 103.650 -144 G H 7.080 -144 G CA 46.650 -144 G C 172.030 -144 G N 106.350 -145 H HA 2.820 -145 H H 5.790 -145 H CA 58.050 -145 H CB 23.750 -145 H C 171.530 -145 H N 130.950 -146 A HA 4.610 -146 A H 7.350 -146 A CA 49.050 -146 A CB 17.250 -146 A C 179.530 -146 A N 114.550 -147 T HA 3.910 -147 T H 8.490 -147 T CA 65.550 -147 T CB 68.050 -147 T C 173.730 -147 T N 116.650 -148 D HA 4.460 -148 D H 10.570 -148 D CA 52.850 -148 D C 176.230 -148 D N 115.250 -149 N HA 4.850 -149 N H 6.940 -149 N CA 53.950 -149 N C 176.330 -150 I HA 5.350 -150 I CA 60.150 -150 I CB 41.950 -150 I C 173.530 -151 V HA 4.910 -151 V H 8.540 -151 V CA 60.150 -151 V CB 34.550 -151 V C 175.430 -151 V N 105.350 -152 V HA 5.110 -152 V H 8.130 -152 V CA 61.550 -152 V CB 34.750 -152 V C 173.030 -152 V N 118.650 -153 W HA 5.410 -153 W H 10.120 -153 W CA 53.650 -153 W C 173.930 -153 W N 130.550 -154 L HA 5.070 -154 L H 7.860 -154 L CA 50.550 -154 L C 175.330 -155 P HA 3.420 -155 P CA 64.250 -155 P CB 32.850 -155 P C 179.230 -156 T HA 4.170 -156 T H 8.430 -156 T CA 64.050 -156 T CB 67.750 -156 T C 175.030 -156 T N 107.350 -157 E HA 4.370 -157 E H 6.810 -157 E CA 53.750 -157 E CB 31.850 -157 E C 175.530 -157 E N 116.450 -158 N HA 3.840 -158 N H 7.620 -158 N CA 55.050 -158 N CB 37.350 -158 N C 174.330 -158 N N 113.750 -159 I HA 4.900 -159 I H 6.320 -159 I CA 60.750 -159 I CB 42.450 -159 I C 171.530 -159 I N 115.450 -160 L HA 5.290 -160 L H 8.780 -160 L CA 52.750 -160 L CB 46.850 -160 L C 175.130 -160 L N 128.650 -161 F HA 5.320 -161 F H 9.890 -161 F CA 55.250 -161 F C 174.630 -161 F N 128.950 -162 G H 8.280 -162 G CA 44.550 -162 G C 172.430 -162 G N 112.850 -163 G HA2 3.280 -163 G HA3 3.280 -163 G H 6.380 -163 G CA 46.050 -163 G C 176.730 -163 G N 101.050 -164 C HA 4.090 -164 C H 6.490 -164 C CA 62.450 -164 C C 174.930 -164 C N 120.150 -165 M HA 4.190 -165 M H 9.700 -165 M CA 57.650 -165 M CB 32.650 -165 M C 174.630 -165 M N 118.050 -166 L HA 4.920 -166 L H 8.260 -166 L CA 52.450 -166 L CB 43.250 -166 L C 174.930 -166 L N 118.150 -167 K HA 4.840 -167 K H 8.900 -167 K CA 52.250 -167 K CB 33.250 -167 K C 174.330 -167 K N 121.250 -168 D HA 4.560 -168 D H 8.170 -168 D CA 52.750 -168 D CB 41.950 -168 D C 176.430 -168 D N 116.450 -169 N HA 3.850 -169 N H 8.820 -169 N CA 55.250 -169 N CB 38.750 -169 N C 176.330 -169 N N 115.650 -170 Q HA 4.290 -170 Q H 8.080 -170 Q CA 55.650 -170 Q C 176.430 -170 Q N 115.750 -171 A HA 4.380 -171 A H 7.650 -171 A CA 53.350 -171 A C 178.730 -172 T HA 4.570 -172 T CA 60.950 -172 T CB 70.450 -172 T C 174.230 -173 S HA 5.030 -173 S H 7.710 -173 S CA 56.050 -173 S CB 65.550 -173 S C 174.530 -173 S N 115.350 -174 I HA 3.620 -174 I H 9.030 -174 I CA 63.750 -174 I C 175.730 -174 I N 124.350 -175 G HA2 4.840 -175 G HA3 4.840 -175 G H 8.120 -175 G CA 45.050 -175 G C 173.830 -175 G N 111.350 -176 N H 8.030 -176 N CA 53.850 -176 N CB 40.550 -176 N C 174.430 -176 N N 124.450 -177 I HA 4.650 -177 I H 8.090 -177 I CA 60.250 -177 I C 177.730 -177 I N 119.050 -178 S H 8.370 -178 S C 174.630 -178 S N 119.950 -179 D HA 4.780 -179 D H 8.100 -179 D CA 53.450 -179 D CB 43.450 -179 D C 174.130 -179 D N 118.950 -180 A HA 3.850 -180 A H 6.970 -180 A CA 51.950 -180 A CB 21.350 -180 A C 178.030 -180 A N 120.150 -181 D HA 4.910 -181 D H 8.170 -181 D CA 51.650 -181 D CB 41.050 -181 D C 176.230 -181 D N 119.750 -182 V HA 3.940 -182 V H 8.670 -182 V CA 67.450 -182 V CB 31.550 -182 V C 176.030 -182 V N 121.250 -183 T HA 4.100 -183 T H 7.970 -183 T CA 65.150 -183 T CB 68.550 -183 T C 176.930 -183 T N 109.650 -184 A HA 4.320 -184 A H 7.450 -184 A CA 53.550 -184 A C 178.730 -184 A N 122.450 -185 W HA 5.040 -185 W H 7.880 -185 W CA 60.450 -185 W C 174.730 -186 P CA 67.150 -186 P CB 31.150 -186 P C 178.330 -187 K HA 4.240 -187 K H 7.100 -187 K CA 58.850 -187 K C 180.530 -187 K N 117.050 -188 T HA 3.720 -188 T H 9.080 -188 T CA 66.250 -188 T C 176.930 -188 T N 121.850 -189 L HA 4.210 -189 L H 8.390 -189 L CA 58.150 -189 L CB 40.650 -189 L C 178.730 -189 L N 119.550 -190 D HA 4.500 -190 D H 7.840 -190 D CA 57.550 -190 D CB 39.650 -190 D C 179.830 -190 D N 119.950 -191 K HA 4.030 -191 K H 7.840 -191 K CA 59.850 -191 K CB 33.050 -191 K C 179.230 -191 K N 121.850 -192 V HA 3.380 -192 V H 8.280 -192 V CA 66.550 -192 V CB 31.650 -192 V C 177.130 -192 V N 121.350 -193 K HA 3.910 -193 K H 8.400 -193 K CA 58.650 -193 K CB 32.850 -193 K C 178.930 -193 K N 118.550 -194 A HA 3.990 -194 A H 7.500 -194 A CA 53.550 -194 A CB 18.450 -194 A C 179.030 -194 A N 117.050 -195 K HA 3.590 -195 K H 7.430 -195 K CA 57.350 -195 K C 176.130 -195 K N 116.850 -196 F HA 4.820 -196 F H 6.740 -196 F CA 53.250 -196 F C 174.030 -197 P HA 4.550 -197 P CA 64.650 -197 P CB 31.550 -197 P C 178.030 -198 S HA 4.660 -198 S H 8.150 -198 S CA 57.750 -198 S CB 63.950 -198 S C 174.330 -198 S N 112.850 -199 A HA 4.250 -199 A H 7.260 -199 A CA 53.850 -199 A CB 18.950 -199 A C 176.130 -199 A N 123.650 -200 R HA 4.350 -200 R H 9.460 -200 R CA 57.150 -200 R CB 31.150 -200 R C 176.130 -200 R N 125.050 -201 Y HA 5.640 -201 Y H 7.080 -201 Y CA 55.850 -201 Y CB 42.450 -201 Y C 174.230 -201 Y N 111.450 -202 V HA 4.920 -202 V H 9.680 -202 V CA 61.250 -202 V N 123.950 -203 V HA 4.850 -203 V H 8.910 -203 V CA 58.550 -204 P HA 4.780 -204 P CA 61.550 -204 P C 175.730 -205 G H 6.640 -205 G CA 47.950 -205 G C 173.530 -205 G N 105.650 -206 H HA 4.390 -206 H H 7.860 -206 H CA 55.550 -206 H C 174.330 -206 H N 118.650 -207 G HA2 4.590 -207 G HA3 4.590 -207 G H 9.740 -207 G CA 43.550 -207 G C 174.530 -207 G N 112.750 -208 D HA 4.400 -208 D H 9.100 -208 D CA 55.250 -208 D CB 41.050 -208 D C 176.730 -208 D N 120.250 -209 Y HA 4.820 -209 Y H 7.130 -209 Y CA 56.150 -209 Y C 174.530 -209 Y N 116.350 -210 G H 8.360 -210 G CA 46.350 -210 G C 172.530 -210 G N 109.850 -211 G H 9.550 -211 G CA 44.650 -211 G C 175.930 -211 G N 117.550 -212 T HA 3.830 -212 T H 8.940 -212 T CA 65.150 -212 T CB 68.650 -212 T C 177.230 -212 T N 109.850 -213 E HA 4.520 -213 E H 10.160 -213 E CA 59.250 -213 E C 177.830 -213 E N 127.350 -214 L HA 4.380 -214 L H 8.030 -214 L CA 58.850 -214 L C 180.930 -214 L N 122.150 -215 I HA 3.630 -215 I H 8.200 -215 I CA 66.350 -215 I C 177.030 -215 I N 121.750 -216 E HA 4.150 -216 E H 7.320 -216 E CA 58.850 -216 E CB 29.050 -216 E C 178.830 -216 E N 119.250 -217 H HA 4.440 -217 H H 8.480 -217 H CA 59.350 -217 H C 177.030 -217 H N 118.150 -218 T HA 4.360 -218 T H 7.990 -218 T CA 68.150 -218 T C 175.230 -218 T N 114.250 -219 K HA 3.350 -219 K H 8.190 -219 K CA 61.050 -219 K CB 31.750 -219 K C 177.330 -219 K N 122.450 -220 Q HA 4.040 -220 Q H 7.840 -220 Q CA 59.050 -220 Q CB 27.450 -220 Q C 178.730 -220 Q N 117.450 -221 I HA 3.580 -221 I H 7.400 -221 I CA 64.450 -221 I CB 37.650 -221 I C 179.030 -221 I N 119.950 -222 V HA 3.290 -222 V H 8.170 -222 V CA 66.450 -222 V CB 30.950 -222 V C 177.730 -222 V N 121.550 -223 N HA 4.560 -223 N H 8.820 -223 N CA 55.850 -223 N CB 37.250 -223 N C 178.730 -223 N N 118.750 -224 Q HA 4.110 -224 Q H 8.290 -224 Q CA 59.250 -224 Q CB 27.850 -224 Q C 178.830 -224 Q N 120.450 -225 Y HA 4.200 -225 Y H 7.930 -225 Y CA 61.850 -225 Y CB 38.050 -225 Y C 175.730 -225 Y N 122.550 -226 I HA 4.190 -226 I H 8.620 -226 I CA 65.950 -226 I CB 38.090 -226 I C 179.430 -226 I N 123.150 -227 E HA 4.040 -227 E H 8.390 -227 E CA 59.250 -227 E CB 29.350 -227 E C 178.830 -227 E N 120.150 -228 S HA 4.360 -228 S H 8.040 -228 S CA 60.550 -228 S CB 63.550 -228 S C 175.530 -228 S N 114.550 -229 T HA 4.380 -229 T H 7.510 -229 T CA 62.350 -229 T CB 69.850 -229 T C 175.030 -229 T N 112.050 -230 S HA 4.540 -230 S H 7.710 -230 S CA 58.650 -230 S C 173.830 -230 S N 117.950 -231 K HA 4.620 -231 K H 8.020 - -S2 -9 0.89310098194 D -44 0.638295266606 N -48 0.946175573527 A -50 0.933795468757 L -76 0.865161829372 T -89 0.846537453398 G -124 0.715350221537 T -126 0.841358901715 S -127 0.845869386181 L -180 0.849529194285 A -187 0.90018527691 K -191 0.893738495285 K -207 0.885408006076 G -220 0.893925782314 Q - -pH -7.00 diff --git a/train_model/shifts/R032_bmr4115.tab b/train_model/shifts/R032_bmr4115.tab deleted file mode 100644 index f187bdf..0000000 --- a/train_model/shifts/R032_bmr4115.tab +++ /dev/null @@ -1,879 +0,0 @@ -DATA SEQUENCE MELKHSISDYTEAEFLQLVTTICNADTSSEEELVKLVTHFEEMTEHPSGSDLIYYPKEGDDDSPSGIVNTVKQWRAANGKSGFKQG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 M HA 4.080 -1 M CA 54.780 -1 M HB2 2.190 -1 M HB3 2.190 -1 M CB 33.680 -1 M HG2 2.560 -1 M HG3 2.560 -1 M CG 30.300 -1 M HE 1.470 -1 M CE 17.850 -2 E HA 4.420 -2 E CA 55.500 -2 E HB2 2.030 -2 E HB3 1.960 -2 E CB 29.880 -2 E HG2 2.340 -2 E HG3 2.220 -3 L H 8.450 -3 L N 124.060 -3 L HA 4.450 -3 L CA 54.150 -3 L HB2 1.600 -3 L HB3 0.930 -3 L CB 40.910 -3 L HG 1.550 -3 L CG 26.080 -3 L HD1 0.670 -3 L HD2 0.580 -3 L CD1 24.320 -3 L CD2 21.710 -4 K H 7.800 -4 K N 121.290 -4 K HA 4.360 -4 K CA 54.810 -4 K HB2 1.990 -4 K HB3 1.330 -4 K CB 33.010 -4 K HG2 1.550 -4 K HG3 1.550 -4 K CG 24.500 -4 K HD2 1.240 -4 K HD3 0.670 -4 K CD 28.530 -4 K HE2 2.770 -4 K HE3 2.770 -4 K CE 41.570 -5 H H 8.750 -5 H N 115.270 -5 H HA 4.710 -5 H CA 57.030 -5 H HB2 3.380 -5 H HB3 3.210 -5 H CB 30.380 -6 S H 7.970 -6 S N 112.960 -6 S HA 4.760 -6 S CA 57.190 -6 S HB2 3.940 -6 S HB3 3.710 -6 S CB 65.100 -7 I H 9.370 -7 I N 126.150 -7 I HA 4.120 -7 I CA 65.260 -7 I HB 1.690 -7 I CB 36.530 -7 I HG12 0.910 -7 I HG13 0.890 -7 I CG1 30.250 -7 I HG2 0.540 -7 I CG2 14.950 -7 I HD1 -0.100 -7 I CD1 13.000 -8 S H 7.550 -8 S N 112.270 -8 S HA 4.820 -8 S CA 58.290 -8 S HB2 4.030 -8 S HB3 3.920 -8 S CB 63.040 -9 D H 7.940 -9 D N 117.930 -9 D HA 4.850 -9 D CA 54.480 -9 D HB2 2.900 -9 D HB3 2.780 -9 D CB 42.550 -10 Y H 8.310 -10 Y N 119.670 -10 Y HA 4.950 -10 Y CA 58.350 -10 Y HB2 3.570 -10 Y HB3 3.570 -10 Y CB 39.920 -10 Y HD1 7.450 -10 Y HD2 7.450 -10 Y HE1 7.030 -10 Y HE2 7.030 -11 T H 8.950 -11 T N 111.690 -11 T HA 5.060 -11 T CA 60.570 -11 T HB 4.750 -11 T CB 70.210 -11 T HG2 1.320 -11 T CG2 21.590 -12 E H 9.340 -12 E N 123.830 -12 E HA 2.470 -12 E CA 59.990 -12 E HB2 2.160 -12 E HB3 1.980 -12 E CB 28.980 -12 E HG2 2.060 -12 E HG3 1.840 -12 E CG 35.590 -13 A H 8.410 -13 A N 118.380 -13 A HA 4.110 -13 A CA 54.810 -13 A HB 1.470 -13 A CB 17.920 -14 E H 8.040 -14 E N 118.860 -14 E HA 4.160 -14 E CA 58.510 -14 E HB2 2.770 -14 E HB3 2.390 -14 E CB 31.190 -14 E HG2 2.580 -14 E HG3 2.430 -14 E CG 36.820 -15 F H 8.820 -15 F N 123.370 -15 F HA 3.920 -15 F CA 62.050 -15 F HB2 2.910 -15 F HB3 2.700 -15 F CB 40.330 -15 F HD1 6.730 -15 F HD2 6.730 -15 F HE1 6.860 -15 F HE2 6.860 -16 L H 9.080 -16 L N 119.320 -16 L HA 3.970 -16 L CA 57.940 -16 L HB2 2.970 -16 L HB3 1.680 -16 L CB 40.660 -16 L HG 1.520 -16 L CG 26.910 -16 L HD1 0.980 -16 L HD2 0.860 -16 L CD1 24.970 -16 L CD2 23.190 -17 Q H 7.970 -17 Q N 122.000 -17 Q HA 4.080 -17 Q CA 59.000 -17 Q HB2 2.330 -17 Q HB3 2.330 -17 Q CB 27.330 -17 Q HG2 2.500 -17 Q HG3 2.500 -17 Q CG 33.270 -18 L H 7.570 -18 L N 122.910 -18 L HA 4.100 -18 L CA 58.590 -18 L HB2 1.870 -18 L HB3 1.610 -18 L CB 40.490 -18 L HG 1.440 -18 L CG 27.380 -18 L HD1 0.740 -18 L HD2 1.090 -18 L CD1 25.520 -18 L CD2 24.390 -19 V H 8.310 -19 V N 117.360 -19 V HA 3.200 -19 V CA 66.700 -19 V HB 1.950 -19 V CB 31.770 -19 V HG1 0.910 -19 V CG1 26.070 -19 V HG2 0.760 -19 V CG2 24.320 -20 T H 8.740 -20 T N 118.160 -20 T HA 3.910 -20 T CA 67.230 -20 T HB 4.170 -20 T CB 68.550 -20 T HG2 1.190 -20 T CG2 21.020 -21 T H 8.130 -21 T N 118.970 -21 T HA 3.940 -21 T CA 68.220 -21 T HB 4.550 -21 T CB 68.790 -22 I H 7.770 -22 I N 119.670 -22 I HA 3.420 -22 I CA 65.500 -22 I HB 1.810 -22 I CB 37.940 -22 I HG12 1.850 -22 I CG1 29.060 -22 I HG2 0.700 -22 I CG2 18.330 -22 I HD1 0.580 -22 I CD1 13.770 -23 C H 8.970 -23 C N 119.780 -23 C HA 3.780 -23 C CA 64.020 -23 C HB2 3.040 -23 C HB3 2.620 -23 C CB 27.000 -24 N H 7.750 -24 N N 112.150 -24 N HA 4.720 -24 N CA 52.260 -24 N HB2 3.000 -24 N HB3 2.720 -24 N CB 38.440 -25 A H 8.590 -25 A N 124.530 -25 A HA 4.020 -25 A CA 52.290 -25 A HB 1.540 -25 A CB 15.600 -26 D H 8.590 -26 D N 119.630 -26 D HA 4.940 -26 D CA 53.010 -26 D HB2 3.070 -26 D HB3 2.400 -26 D CB 39.590 -27 T H 9.220 -27 T N 107.760 -27 T HA 4.780 -27 T CA 59.110 -27 T HB 4.590 -27 T CB 71.440 -27 T HG2 0.990 -27 T CG2 22.130 -28 S H 9.220 -28 S N 115.970 -28 S HA 4.590 -28 S CA 59.290 -28 S HB2 4.160 -28 S HB3 4.070 -28 S CB 63.380 -29 S H 7.370 -29 S N 111.800 -29 S HA 4.660 -29 S CA 56.870 -29 S HB2 4.270 -29 S HB3 4.110 -29 S CB 66.240 -30 E H 8.860 -30 E N 126.260 -30 E CA 58.690 -30 E CB 30.800 -31 E H 8.840 -31 E N 118.160 -31 E HA 3.930 -31 E CA 59.580 -31 E HB2 2.110 -31 E HB3 2.130 -31 E CB 28.730 -31 E HG2 2.050 -31 E HG3 1.820 -31 E CG 35.760 -32 E H 7.950 -32 E N 118.740 -32 E HA 4.040 -32 E CA 58.820 -32 E HB2 2.210 -32 E HB3 2.130 -32 E CB 30.240 -32 E HG2 2.260 -32 E HG3 2.260 -32 E CG 36.170 -33 L H 7.370 -33 L N 120.710 -33 L HA 4.260 -33 L CA 58.120 -33 L HB2 1.870 -33 L HB3 1.610 -33 L CB 40.260 -33 L HG 1.440 -33 L CG 27.520 -33 L HD1 0.740 -33 L HD2 1.220 -33 L CD1 25.430 -33 L CD2 24.460 -34 V H 8.800 -34 V N 118.970 -34 V HA 3.740 -34 V CA 67.670 -34 V HB 2.280 -34 V CB 31.370 -34 V HG1 1.070 -34 V CG1 25.030 -34 V HG2 1.100 -34 V CG2 21.590 -35 K H 8.340 -35 K N 121.750 -35 K HA 4.160 -35 K CA 59.880 -35 K HB2 2.100 -35 K HB3 2.100 -35 K CB 31.770 -35 K HG2 1.430 -35 K HG3 1.710 -35 K CG 24.910 -35 K HD2 1.780 -35 K HD3 1.780 -35 K CD 29.000 -35 K HE2 2.980 -35 K HE3 2.980 -35 K CE 41.450 -36 L H 8.370 -36 L N 117.820 -36 L HA 4.250 -36 L CA 58.020 -36 L HB2 2.190 -36 L HB3 1.510 -36 L CB 41.650 -36 L HG 2.110 -36 L CG 26.210 -36 L HD1 0.900 -36 L HD2 0.910 -36 L CD1 25.660 -36 L CD2 22.350 -37 V H 8.890 -37 V N 121.450 -37 V HA 3.480 -37 V CA 67.410 -37 V HB 2.220 -37 V CB 31.530 -37 V HG1 0.940 -37 V CG1 22.600 -37 V HG2 0.870 -37 V CG2 21.470 -38 T H 8.820 -38 T N 117.820 -38 T HA 4.110 -38 T CA 67.890 -38 T HB 4.270 -38 T CB 68.470 -39 H H 8.420 -39 H N 121.290 -39 H HA 4.580 -39 H CA 59.830 -39 H HB2 3.730 -39 H HB3 3.330 -39 H CB 28.350 -40 F H 9.070 -40 F N 119.780 -40 F HA 3.850 -40 F CA 62.550 -40 F HB2 3.820 -40 F HB3 2.800 -40 F CB 38.290 -40 F HD1 6.880 -40 F HD2 6.880 -40 F HE1 7.120 -40 F HE2 7.120 -41 E H 8.850 -41 E N 121.520 -41 E HA 3.650 -41 E CA 60.570 -41 E HB2 2.720 -41 E HB3 2.210 -41 E CB 29.880 -41 E HG2 3.030 -41 E HG3 1.940 -41 E CG 37.060 -42 E H 8.450 -42 E N 120.130 -42 E HA 4.020 -42 E CA 58.430 -42 E HB2 2.280 -42 E HB3 2.100 -42 E CB 29.550 -42 E HG2 2.860 -42 E HG3 2.630 -42 E CG 36.050 -43 M H 8.770 -43 M N 114.120 -43 M HA 4.520 -43 M CA 55.390 -43 M CB 35.890 -43 M CG 32.850 -44 T H 7.960 -44 T N 105.330 -44 T HA 3.550 -44 T CA 65.260 -44 T HB 3.720 -44 T CB 69.540 -44 T HG2 0.750 -44 T CG2 19.030 -45 E H 7.450 -45 E N 110.880 -45 E HA 3.890 -45 E CA 57.280 -45 E HB2 2.530 -45 E HB3 2.420 -45 E CB 28.730 -45 E HG2 2.220 -45 E HG3 2.140 -45 E CG 37.480 -46 H H 7.400 -46 H N 119.440 -46 H HA 3.050 -46 H CA 55.200 -46 H HB2 2.700 -46 H HB3 2.070 -46 H CB 31.320 -47 P HA 4.280 -47 P CA 64.680 -47 P HB2 2.340 -47 P HB3 1.960 -47 P CB 31.770 -47 P HG2 1.930 -47 P HG3 1.750 -47 P CG 26.510 -47 P HD2 3.060 -47 P HD3 1.470 -47 P CD 50.180 -48 S H 11.170 -48 S N 118.160 -48 S HA 4.540 -48 S CA 60.180 -48 S HB2 3.960 -48 S HB3 3.870 -48 S CB 63.040 -49 G H 8.070 -49 G N 105.790 -49 G HA2 4.050 -49 G HA3 3.860 -49 G CA 46.900 -50 S H 10.070 -50 S N 121.750 -50 S HA 4.250 -50 S CA 62.460 -50 S HB2 4.060 -50 S HB3 4.430 -50 S CB 62.870 -51 D H 8.830 -51 D N 125.340 -51 D HA 4.630 -51 D CA 57.280 -51 D HB2 3.280 -51 D HB3 2.960 -51 D CB 38.440 -52 L H 7.590 -52 L N 114.930 -52 L HA 3.860 -52 L CA 57.100 -52 L HB2 1.670 -52 L HB3 1.330 -52 L CB 43.210 -52 L HG 1.490 -52 L CG 26.130 -52 L HD1 0.400 -52 L HD2 0.440 -52 L CD1 24.620 -52 L CD2 22.130 -53 I H 6.710 -53 I N 109.950 -53 I HA 3.480 -53 I CA 61.560 -53 I HB 1.100 -53 I CB 39.180 -53 I HG12 0.830 -53 I HG13 0.190 -53 I CG1 27.700 -53 I HG2 -0.280 -53 I CG2 15.780 -53 I HD1 -0.250 -53 I CD1 12.700 -54 Y H 7.360 -54 Y N 114.930 -54 Y HA 4.360 -54 Y CA 60.650 -54 Y HB2 2.700 -54 Y HB3 2.730 -54 Y CB 41.810 -54 Y HD1 6.640 -54 Y HD2 6.800 -54 Y HE1 5.320 -54 Y HE2 6.200 -54 Y CD1 131.670 -54 Y CD2 133.140 -54 Y CE1 116.570 -54 Y CE2 117.410 -55 Y H 8.700 -55 Y N 115.270 -55 Y HA 4.840 -55 Y CA 56.120 -55 Y HB2 3.210 -55 Y HB3 2.490 -55 Y CB 39.220 -55 Y HD1 6.580 -55 Y HD2 7.230 -56 P HA 4.410 -56 P CA 62.250 -56 P HB2 2.250 -56 P HB3 2.040 -56 P CB 32.190 -56 P HG2 2.140 -56 P HG3 1.880 -56 P CG 26.450 -56 P HD2 3.510 -56 P HD3 3.020 -56 P CD 50.040 -57 K H 8.680 -57 K N 121.520 -57 K HA 4.370 -57 K CA 54.900 -57 K HB2 1.880 -57 K HB3 1.880 -57 K CB 32.350 -57 K HG2 1.620 -57 K HG3 1.620 -57 K CG 24.320 -57 K HD2 1.820 -57 K HD3 1.820 -57 K CD 28.410 -57 K HE2 3.140 -57 K HE3 3.140 -57 K CE 41.500 -58 E H 8.650 -58 E N 122.440 -58 E HA 4.090 -58 E CA 58.510 -58 E HB2 2.120 -58 E HB3 2.020 -58 E CB 28.810 -58 E HG2 2.360 -58 E HG3 2.360 -58 E CG 35.700 -59 G H 8.930 -59 G N 114.350 -59 G HA2 4.320 -59 G HA3 3.750 -59 G CA 44.850 -60 D H 8.140 -60 D N 121.520 -60 D HA 4.770 -60 D CA 53.900 -60 D HB2 2.950 -60 D HB3 2.690 -60 D CB 40.170 -61 D H 8.560 -61 D N 120.710 -61 D HA 4.610 -61 D CA 53.000 -61 D HB2 2.960 -61 D HB3 2.740 -61 D CB 40.740 -62 D H 8.350 -62 D N 124.760 -62 D HA 4.450 -62 D CA 52.510 -62 D HB2 2.870 -62 D HB3 2.300 -63 S H 8.210 -63 S N 115.270 -63 S HA 4.670 -63 S CA 57.150 -63 S HB2 4.200 -63 S HB3 4.150 -63 S CB 62.410 -64 P HA 4.080 -64 P CA 66.330 -64 P HB2 2.100 -64 P HB3 1.950 -64 P CB 31.940 -64 P CG 26.300 -64 P HD2 3.860 -64 P CD 50.140 -65 S H 8.300 -65 S N 109.020 -65 S HA 4.050 -65 S CA 61.360 -65 S HB2 3.930 -65 S HB3 3.860 -65 S CB 61.950 -66 G H 8.020 -66 G N 114.120 -66 G HA2 3.870 -66 G HA3 3.770 -66 G CA 46.580 -67 I H 8.810 -67 I N 124.530 -67 I HA 3.880 -67 I CA 65.180 -67 I HB 1.850 -67 I CB 38.190 -67 I HG12 1.770 -67 I HG13 0.860 -67 I CG1 28.410 -67 I HG2 0.860 -67 I CG2 17.700 -67 I HD1 0.430 -67 I CD1 15.550 -68 V H 8.320 -68 V N 118.630 -68 V HA 3.640 -68 V CA 68.300 -68 V HB 2.390 -68 V CB 30.950 -68 V HG1 1.300 -68 V CG1 24.850 -68 V HG2 1.250 -68 V CG2 22.010 -69 N H 8.420 -69 N N 118.050 -69 N HA 4.620 -69 N CA 56.780 -69 N HB2 3.090 -69 N HB3 3.050 -69 N CB 38.030 -70 T H 8.800 -70 T N 119.550 -70 T HA 4.180 -70 T CA 66.960 -70 T HB 4.390 -70 T CB 68.300 -70 T HG2 1.400 -70 T CG2 17.320 -71 V H 8.670 -71 V N 121.400 -71 V HA 3.590 -71 V CA 68.180 -71 V HB 2.540 -71 V CB 31.610 -71 V HG1 1.160 -71 V CG1 23.190 -71 V HG2 0.810 -71 V CG2 20.410 -72 K H 9.200 -72 K N 120.130 -72 K HA 3.950 -72 K CA 59.580 -72 K HB2 2.210 -72 K CB 33.250 -72 K HG2 1.820 -72 K HG3 1.660 -72 K CG 24.810 -72 K HD2 1.950 -72 K HD3 1.950 -72 K CD 29.780 -72 K HE2 3.170 -72 K HE3 3.170 -72 K CE 41.370 -73 Q H 8.700 -73 Q N 117.470 -73 Q HA 4.230 -73 Q CA 58.510 -73 Q HB2 2.350 -73 Q HB3 2.350 -73 Q CB 27.880 -73 Q HG2 2.750 -73 Q HG3 2.590 -73 Q CG 33.570 -74 W H 8.640 -74 W N 121.400 -74 W HA 4.320 -74 W CA 62.330 -74 W HB2 3.660 -74 W HB3 3.490 -74 W CB 28.650 -75 R H 9.100 -75 R N 118.400 -75 R HA 3.330 -75 R CA 60.590 -75 R HB2 2.360 -75 R HB3 2.820 -75 R CB 28.650 -75 R CG 35.560 -76 A H 7.720 -76 A N 119.670 -76 A HA 4.210 -76 A CA 54.640 -76 A HB 1.540 -76 A CB 17.560 -77 A H 8.090 -77 A N 119.780 -77 A HA 4.180 -77 A CA 53.600 -77 A HB 1.460 -77 A CB 17.920 -78 N H 7.120 -78 N N 112.960 -78 N HA 4.560 -78 N CA 52.810 -78 N HB2 2.380 -78 N HB3 1.390 -78 N CB 38.600 -79 G H 7.650 -79 G N 107.640 -79 G HA2 3.900 -79 G HA3 3.900 -79 G CA 46.580 -80 K H 8.110 -80 K N 117.470 -80 K HA 4.590 -80 K CA 53.970 -80 K HB2 2.180 -80 K HB3 2.030 -80 K CB 33.500 -80 K HG2 1.340 -80 K HG3 1.170 -80 K CG 24.790 -80 K HD2 1.700 -80 K HD3 1.460 -80 K CD 28.760 -80 K HE2 3.220 -80 K HE3 3.220 -80 K CE 41.800 -81 S H 8.700 -81 S N 117.240 -81 S HA 4.150 -81 S CA 58.660 -81 S HB2 3.990 -81 S HB3 4.010 -81 S CB 63.620 -82 G H 8.370 -82 G N 108.570 -82 G HA2 4.260 -82 G HA3 3.610 -82 G CA 42.340 -83 F H 7.830 -83 F N 115.390 -83 F HA 4.730 -83 F CA 58.280 -83 F HB2 3.720 -83 F HB3 12.720 -83 F CB 39.500 -83 F HD1 7.470 -83 F HD2 7.470 -83 F HE1 6.660 -83 F HE2 6.660 -84 K H 8.650 -84 K N 123.140 -84 K HA 4.250 -84 K CA 56.740 -84 K HB2 1.990 -84 K HB3 1.530 -84 K CB 32.340 -84 K HG2 1.530 -84 K HG3 1.500 -84 K CG 24.080 -84 K HD2 1.760 -84 K HD3 1.760 -84 K CD 29.360 -84 K HE2 3.040 -84 K HE3 3.040 -84 K CE 41.630 -85 Q H 8.780 -85 Q N 124.990 -85 Q HA 4.370 -85 Q CA 56.040 -85 Q HB2 2.250 -85 Q HB3 2.140 -85 Q CB 29.590 -85 Q HG2 2.560 -85 Q HG3 2.560 -85 Q CG 33.570 -86 G H 8.140 -86 G N 116.200 -86 G HA2 3.890 -86 G HA3 3.890 -86 G CA 45.660 - -S2 -1 0.616821249461 M -2 0.621776017587 E -3 0.664624653414 L -4 0.713407962503 K -5 0.787054719545 H -6 0.828092699437 S -7 0.851972711773 I -8 0.834469691899 S -9 0.823896704101 D -10 0.84083053149 Y -11 0.884757661357 T -12 0.917739845903 E -13 0.903700951946 A -14 0.890117477114 E -15 0.882834534916 F -16 0.88206748533 L -17 0.887593807637 Q -18 0.89762050405 L -19 0.920139846505 V -20 0.932515950978 T -21 0.938449320882 T -22 0.931638809271 I -23 0.912723953209 C -24 0.822883554746 N -25 0.787426572265 A -26 0.753516900144 D -27 0.800973534149 T -28 0.809018007182 S -29 0.847907286226 S -30 0.8601008082 E -31 0.879967455011 E -32 0.881737581496 E -33 0.883368685392 L -34 0.885617695137 V -35 0.888444842166 K -36 0.897594732779 L -37 0.909043634077 V -38 0.918294814512 T -39 0.920566274986 H -40 0.918562944994 F -41 0.897394147638 E -42 0.881023181336 E -43 0.874261304354 M -44 0.89793481572 T -45 0.910526632583 E -46 0.909598410954 H -47 0.85255621638 P -48 0.835451258626 S -49 0.831770004861 G -50 0.873588697481 S -51 0.882198463617 D -52 0.883321927759 L -53 0.872372040148 I -54 0.857408384352 Y -55 0.814312625195 Y -56 0.789880608863 P -57 0.779293264345 K -58 0.789301214975 E -59 0.763292482872 G -60 0.729144088074 D -61 0.682963434377 D -62 0.700756698376 D -63 0.74181998192 S -64 0.817385508 P -65 0.851774226439 S -66 0.873027782469 G -67 0.894625326684 I -68 0.911866683884 V -69 0.919567285146 N -70 0.920305267066 T -71 0.910725613885 V -72 0.899194627777 K -73 0.897624361243 Q -74 0.904357496628 W -75 0.903637649877 R -76 0.853091559516 A -77 0.777072353492 A -78 0.742549867307 N -79 0.719146067767 G -80 0.754163055257 K -81 0.745607875442 S -82 0.748676693614 G -83 0.609140354234 F -84 0.496251442197 K -85 0.394289141124 Q -86 0.37025874516 G - -pH -6.20 diff --git a/train_model/shifts/R033_bmr4132.tab b/train_model/shifts/R033_bmr4132.tab deleted file mode 100644 index 3f823da..0000000 --- a/train_model/shifts/R033_bmr4132.tab +++ /dev/null @@ -1,976 +0,0 @@ -DATA SEQUENCE MSGIALSRLAQERKAWRKDHPFGFVAVPTKNPDGTMNLMNWECAIPGKKGTPWEGGLFKLRMLFKDDYPSSPKCKFEPLFHPNVYPSGTVCLSILEEDKDWRPAITIKQILLGIQELLNEPNIQDPAQAEAYTIYCQNRVEYEKRVRAQAKKFAPS - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 M H 8.570 -1 M HA 4.570 -1 M HB2 2.100 -1 M HG2 2.600 -1 M CA 55.640 -1 M N 121.940 -2 S H 8.540 -2 S HA 4.560 -2 S HB2 4.010 -2 S CA 59.140 -2 S CB 63.340 -2 S N 117.040 -3 G H 8.590 -3 G HA2 4.080 -3 G CA 46.540 -3 G N 111.040 -4 I H 8.020 -4 I HA 4.140 -4 I HB 2.140 -4 I HG12 1.000 -4 I CA 63.540 -4 I CB 37.940 -4 I N 121.040 -5 A H 8.100 -5 A HA 4.220 -5 A HB 1.740 -5 A CA 56.640 -5 A N 125.040 -6 L H 8.330 -6 L HA 4.050 -6 L HD1 0.940 -6 L CA 58.140 -6 L CB 41.440 -6 L N 115.540 -7 S H 8.060 -7 S HA 4.320 -7 S HB2 4.010 -7 S CA 61.540 -7 S N 115.740 -8 R H 8.140 -8 R HA 4.380 -8 R CA 57.840 -8 R N 123.740 -9 L H 9.090 -9 L HA 4.230 -9 L HD1 0.790 -9 L CA 58.740 -9 L N 122.040 -10 A H 8.330 -10 A HA 4.270 -10 A HB 1.660 -10 A CA 55.140 -10 A CB 18.240 -10 A N 122.240 -11 Q H 7.810 -11 Q HA 4.240 -11 Q HB2 2.460 -11 Q CA 59.340 -11 Q CB 28.340 -11 Q N 120.340 -12 E H 9.110 -12 E HA 4.200 -12 E HB2 1.770 -12 E CA 59.640 -12 E CB 29.440 -12 E N 121.940 -13 R H 8.720 -13 R HA 4.330 -13 R HB2 2.420 -13 R HG2 2.100 -13 R HD2 3.290 -13 R CA 60.140 -14 K H 7.950 -14 K HA 4.130 -14 K HB2 2.070 -14 K HG2 1.510 -14 K HD2 1.710 -14 K HD3 1.770 -14 K HE2 3.030 -14 K CA 60.340 -14 K CB 32.540 -14 K N 120.140 -15 A H 8.510 -15 A HA 4.250 -15 A HB 1.740 -15 A CA 55.040 -15 A N 121.940 -16 W H 8.760 -16 W HA 4.280 -16 W HB2 3.040 -16 W HB3 3.290 -16 W CA 60.440 -16 W CB 29.040 -16 W N 119.740 -17 R H 8.170 -17 R HA 4.110 -17 R HB2 2.090 -17 R HG3 1.850 -17 R HD2 3.360 -17 R CA 59.140 -17 R N 117.040 -18 K H 7.420 -18 K HA 4.180 -18 K HB2 1.950 -18 K HB3 1.570 -18 K HG2 1.420 -18 K HE2 3.010 -18 K CA 58.040 -18 K CB 33.240 -18 K N 117.540 -19 D H 7.770 -19 D HA 4.530 -19 D HB2 2.560 -19 D CA 54.140 -19 D CB 42.440 -19 D N 117.940 -20 H H 7.630 -20 H HA 4.290 -20 H HB2 2.990 -20 H CA 52.840 -20 H CB 25.640 -21 P HA 4.390 -21 P HB2 2.210 -21 P CA 61.840 -21 P CB 30.840 -22 F H 8.740 -22 F HA 4.390 -22 F HB2 3.720 -22 F CA 60.340 -22 F CB 39.140 -22 F N 124.640 -23 G H 8.600 -23 G HA2 4.380 -23 G HA3 3.610 -23 G CA 44.940 -23 G N 115.940 -24 F H 7.790 -24 F HA 5.020 -24 F HB2 3.200 -24 F CA 57.540 -24 F CB 42.140 -25 V H 8.660 -25 V HA 4.570 -25 V HB 1.930 -25 V HG1 1.030 -25 V HG2 0.940 -25 V CA 61.240 -25 V CB 35.340 -25 V N 121.040 -26 A H 8.230 -26 A HA 4.820 -26 A HB 0.190 -26 A CA 53.440 -26 A N 127.940 -27 V H 8.530 -27 V HA 4.390 -27 V HB 1.980 -27 V HG1 0.900 -27 V HG2 0.930 -27 V CA 57.540 -27 V CB 35.240 -27 V N 121.040 -28 P HA 3.950 -28 P CA 61.940 -28 P CB 31.640 -29 T H 8.210 -29 T HA 4.280 -29 T HB 4.360 -29 T HG2 1.200 -29 T CA 62.240 -29 T CB 70.740 -29 T CG2 20.240 -29 T N 114.640 -30 K H 8.310 -30 K HA 4.870 -30 K HB2 1.680 -30 K CA 54.840 -30 K CB 34.440 -30 K N 119.240 -31 N H 9.150 -31 N HA 5.040 -31 N HB2 2.730 -31 N HB3 2.830 -31 N CA 52.240 -31 N CB 37.940 -31 N N 121.940 -32 P HA 4.390 -32 P CA 65.440 -32 P CB 31.340 -33 D H 7.480 -33 D HA 4.530 -33 D HB2 2.880 -33 D HB3 2.620 -33 D CA 52.940 -33 D CB 39.640 -33 D N 113.540 -34 G H 8.350 -34 G HA2 4.410 -34 G HA3 3.590 -34 G CA 45.340 -34 G N 108.740 -35 T H 8.030 -35 T HA 4.330 -35 T HB 4.370 -35 T HG2 1.220 -35 T CA 61.540 -35 T CB 71.240 -35 T CG2 21.740 -35 T N 112.340 -36 M H 8.630 -36 M HA 4.490 -36 M HB2 2.010 -36 M HG2 2.580 -36 M HG3 2.540 -36 M CA 55.940 -36 M CB 33.940 -36 M N 119.240 -37 N H 9.090 -37 N HA 4.860 -37 N HB2 2.820 -37 N HB3 2.680 -37 N CA 50.840 -37 N N 123.240 -38 L H 8.450 -38 L HA 3.940 -38 L HB2 1.690 -38 L HD1 0.770 -38 L HD2 0.980 -38 L CA 56.140 -38 L CB 41.840 -39 M H 7.790 -39 M HA 4.780 -39 M HB2 2.140 -39 M HB3 2.060 -39 M CA 55.140 -39 M N 110.840 -40 N H 7.250 -40 N HA 5.560 -40 N HB2 2.690 -40 N CA 52.640 -40 N CB 40.440 -40 N N 119.940 -41 W H 9.810 -41 W HA 5.420 -41 W HB2 2.860 -41 W CA 56.240 -41 W CB 30.440 -41 W N 126.340 -42 E H 9.050 -42 E HA 4.620 -42 E CA 56.240 -42 E N 122.140 -43 C H 9.080 -43 C HA 5.440 -43 C CA 54.940 -43 C CB 31.640 -43 C N 121.740 -44 A H 9.370 -44 A HA 5.170 -44 A HB 1.190 -44 A CA 52.240 -44 A CB 21.440 -45 I H 8.690 -45 I HA 4.310 -45 I HG2 0.920 -45 I HD1 0.770 -45 I CA 56.540 -45 I N 120.640 -46 P HA 5.090 -46 P HB2 1.720 -46 P HB3 1.900 -46 P HG2 2.040 -46 P HG3 2.080 -46 P CA 61.140 -46 P CB 31.740 -47 G H 8.510 -47 G HA2 4.130 -47 G HA3 4.020 -47 G CA 45.440 -47 G N 106.440 -48 K H 8.810 -48 K HA 4.210 -48 K HB2 1.670 -48 K HB3 1.880 -48 K CA 57.640 -48 K N 125.240 -49 K H 8.940 -49 K HA 4.100 -49 K HB2 1.910 -49 K CA 57.740 -49 K CB 32.440 -49 K N 128.840 -50 G H 9.580 -50 G HA2 4.290 -50 G HA3 3.780 -50 G CA 45.540 -50 G N 113.040 -51 T H 7.660 -51 T HA 5.330 -51 T HB 4.840 -51 T HG2 1.240 -51 T CA 59.640 -51 T CB 70.740 -51 T N 109.540 -52 P HA 4.510 -52 P CA 64.540 -52 P CB 31.240 -53 W H 7.560 -53 W HA 4.030 -53 W CA 56.840 -53 W CB 28.740 -53 W N 117.640 -54 E H 7.820 -54 E HA 4.210 -54 E CA 58.540 -54 E CB 29.940 -54 E N 121.040 -55 G H 9.330 -55 G HA2 4.430 -55 G HA3 3.690 -55 G CA 44.340 -55 G N 115.240 -56 G H 7.750 -56 G HA2 4.090 -56 G CA 44.740 -56 G N 104.440 -57 L H 7.880 -57 L HA 4.460 -57 L HB2 1.820 -57 L HG 0.840 -57 L CA 54.340 -57 L CB 43.840 -57 L N 126.840 -58 F H 8.620 -58 F HA 4.700 -58 F HB2 2.960 -58 F CA 57.140 -58 F CB 40.040 -58 F N 126.340 -59 K H 8.390 -59 K HA 4.820 -59 K HB2 2.160 -59 K HE2 3.020 -59 K CA 56.640 -59 K CB 32.740 -59 K N 125.440 -60 L H 8.650 -60 L HA 4.810 -60 L CA 53.340 -60 L CB 45.840 -60 L N 125.040 -61 R H 9.280 -61 R HA 5.220 -61 R CA 53.740 -61 R CB 32.940 -62 M H 9.020 -62 M HA 4.880 -62 M CA 54.340 -62 M N 126.440 -63 L H 8.620 -63 L HA 5.000 -63 L HB2 1.380 -63 L HD1 0.830 -63 L HD2 0.780 -63 L CA 53.340 -63 L N 124.640 -64 F H 8.560 -64 F HA 4.210 -65 K H 8.600 -65 K HA 4.580 -65 K HB2 1.710 -65 K HG2 1.630 -65 K CA 55.040 -65 K CB 34.540 -66 D H 8.410 -66 D HA 4.280 -66 D HB2 2.710 -66 D CA 56.640 -66 D CB 40.940 -66 D N 117.040 -67 D H 7.870 -67 D HA 4.770 -67 D HB2 2.600 -67 D CA 52.640 -67 D CB 39.440 -67 D N 113.540 -68 Y H 7.990 -68 Y HA 4.240 -68 Y HB2 3.210 -68 Y CA 57.340 -68 Y CB 38.340 -68 Y N 126.340 -69 P CA 64.140 -69 P CB 32.140 -70 S H 9.130 -70 S HA 4.420 -70 S CA 62.440 -70 S N 122.140 -71 S H 7.210 -71 S HA 4.630 -73 P HA 4.140 -73 P HB2 2.000 -73 P HB3 2.060 -73 P CA 61.340 -73 P CB 30.240 -74 K H 8.250 -74 K HA 4.300 -74 K HB2 1.690 -74 K CA 55.040 -74 K CB 33.740 -74 K N 119.940 -75 C H 8.900 -75 C HA 5.250 -75 C CA 57.140 -75 C N 123.240 -76 K H 8.820 -76 K HA 4.840 -76 K CA 53.840 -77 F H 8.960 -77 F HA 4.620 -77 F HB2 3.550 -77 F CA 60.740 -77 F CB 40.140 -77 F N 126.340 -78 E H 7.910 -78 E HA 4.510 -78 E HB2 2.030 -78 E HG2 2.200 -78 E CA 52.740 -78 E CB 32.440 -78 E N 124.140 -80 P HA 4.000 -80 P CA 64.340 -80 P CB 32.340 -81 L H 5.560 -81 L HA 4.580 -81 L CA 52.840 -81 L CB 45.440 -81 L N 117.940 -82 F H 9.460 -82 F HA 4.590 -82 F HB2 3.090 -82 F CA 58.840 -82 F N 124.640 -83 H H 6.890 -83 H HA 4.560 -83 H CA 56.540 -83 H N 124.740 -84 P HA 4.380 -84 P HB2 1.920 -84 P HB3 2.010 -84 P CA 66.040 -85 N HA 4.520 -85 N HB2 2.540 -85 N CA 53.340 -85 N CB 41.740 -85 N N 116.140 -86 V H 7.330 -86 V HA 4.590 -86 V HB 1.930 -86 V HG1 0.950 -86 V HG2 1.040 -86 V CA 60.940 -86 V CB 33.340 -86 V CG1 20.540 -86 V CG2 21.540 -86 V N 120.640 -87 Y H 9.110 -87 Y HA 4.580 -87 Y CA 58.840 -87 Y N 125.440 -88 P HA 4.350 -88 P HB2 1.930 -88 P HG2 2.030 -88 P CA 65.640 -88 P CB 31.540 -89 S H 7.550 -89 S HA 4.390 -89 S HB2 4.010 -89 S HB3 4.110 -89 S CA 58.640 -89 S CB 64.040 -89 S N 107.540 -90 G H 9.100 -90 G HA2 4.140 -90 G CA 45.240 -90 G N 111.940 -91 T H 7.850 -91 T HA 4.400 -91 T HB 4.120 -91 T HG2 1.240 -91 T CA 64.840 -91 T CB 68.540 -91 T CG2 22.840 -91 T N 120.140 -92 V H 8.350 -92 V HA 4.120 -92 V HB 1.720 -92 V HG1 0.740 -92 V HG2 0.660 -92 V CA 62.840 -92 V CB 33.540 -92 V CG1 23.640 -92 V CG2 21.640 -92 V N 126.640 -93 C H 8.390 -93 C HA 4.720 -93 C HB2 2.530 -93 C HB3 2.900 -93 C CA 58.140 -93 C CB 27.440 -93 C N 128.140 -94 L H 7.710 -94 L HA 4.740 -94 L CD1 0.070 -94 L CA 54.140 -94 L CB 45.940 -94 L N 126.340 -95 S H 9.250 -95 S HA 4.300 -95 S CA 63.440 -95 S N 124.640 -96 I H 7.320 -96 I HA 4.010 -96 I CD1 0.360 -96 I CA 63.940 -96 I CB 38.140 -96 I CD1 17.940 -96 I N 114.640 -97 L H 7.780 -97 L HA 4.680 -97 L CA 52.940 -97 L CB 41.140 -98 E H 7.350 -98 E HA 4.720 -98 E HB2 2.100 -98 E HB3 2.140 -98 E HG2 2.290 -98 E HG3 2.380 -98 E CA 55.040 -98 E CB 30.940 -98 E N 118.940 -99 E H 9.540 -99 E HA 4.070 -99 E HB2 2.060 -99 E CA 59.540 -99 E CB 30.040 -99 E N 128.340 -100 D H 8.890 -100 D HA 4.710 -100 D HB2 2.830 -100 D HB3 2.750 -100 D CA 53.940 -100 D CB 39.940 -100 D N 115.040 -101 K H 7.680 -101 K HA 4.740 -101 K HB2 2.090 -101 K CA 55.840 -101 K CB 32.740 -101 K N 120.340 -102 D H 7.500 -102 D HA 4.980 -102 D HB2 2.940 -102 D CA 54.940 -102 D CB 42.440 -102 D N 118.340 -103 W H 7.520 -103 W HA 4.780 -103 W HB2 3.190 -103 W HB3 2.710 -103 W CA 59.640 -103 W CB 29.940 -103 W N 120.140 -104 R H 5.890 -104 R HA 4.350 -104 R HD2 3.330 -104 R CA 52.140 -104 R CB 32.140 -104 R N 126.340 -105 P HA 4.340 -105 P HB2 2.020 -105 P CA 64.140 -105 P CB 31.640 -106 A H 6.940 -106 A HA 4.040 -106 A HB 1.290 -106 A CA 52.840 -106 A CB 18.940 -106 A N 115.040 -107 I H 7.270 -107 I HA 3.770 -107 I HB 1.470 -107 I HG2 0.940 -107 I CA 63.340 -107 I N 121.540 -108 T H 7.700 -108 T HA 5.060 -108 T CA 59.940 -108 T CB 72.540 -108 T N 117.040 -109 I H 9.670 -109 I HA 3.490 -109 I HB 1.800 -109 I HG12 1.500 -109 I HG13 0.710 -109 I HG2 0.300 -109 I HD1 0.320 -109 I CA 66.640 -109 I CB 37.240 -109 I CG2 16.840 -109 I CD1 12.340 -109 I N 121.740 -110 K H 8.280 -110 K HA 4.150 -110 K CA 60.940 -110 K CB 32.440 -110 K N 118.140 -111 Q H 7.690 -111 Q HA 3.960 -111 Q CA 58.940 -111 Q CB 28.940 -111 Q N 117.240 -112 I H 8.290 -112 I HA 3.500 -112 I HB 1.930 -112 I CA 66.140 -112 I CB 38.540 -112 I N 121.040 -113 L H 8.410 -113 L HA 4.040 -113 L HB2 1.980 -113 L HD1 0.360 -113 L CA 58.640 -113 L CB 41.540 -113 L CD1 19.340 -113 L N 117.940 -114 L H 8.560 -114 L HA 4.260 -114 L HB2 2.000 -114 L HD1 0.760 -114 L CA 58.140 -114 L CB 41.840 -114 L CD1 25.640 -114 L N 120.140 -115 G H 8.240 -115 G HA2 3.960 -115 G CA 46.740 -116 I H 8.660 -116 I HA 3.600 -116 I HB 1.790 -116 I HG2 0.710 -116 I HD1 0.550 -116 I CA 65.140 -116 I CB 37.440 -116 I CG2 19.340 -116 I CD1 14.640 -116 I N 123.740 -117 Q H 8.500 -117 Q HA 4.270 -117 Q CA 60.240 -117 Q CB 28.440 -117 Q N 119.940 -118 E H 8.250 -118 E HA 4.080 -118 E HB2 2.190 -118 E CA 58.640 -118 E CB 29.340 -118 E N 119.340 -119 L H 7.520 -119 L HA 4.020 -119 L HD1 0.900 -119 L CA 55.840 -119 L CB 42.940 -119 L CD1 23.040 -119 L N 120.940 -120 L H 7.440 -120 L HA 4.170 -120 L CA 56.940 -120 L CB 38.640 -121 N H 7.200 -121 N HA 5.020 -121 N HB2 3.010 -121 N HB3 2.480 -121 N CA 54.340 -121 N CB 40.940 -121 N N 111.940 -122 E H 7.730 -122 E HA 4.850 -122 E HB2 2.290 -122 E HB3 1.880 -122 E CA 53.140 -122 E CB 30.240 -122 E N 120.340 -123 P HA 4.470 -123 P HB2 1.980 -123 P HB3 2.110 -123 P CA 62.540 -123 P CB 32.140 -124 N H 9.490 -124 N HA 4.970 -124 N HB2 3.020 -124 N HB3 2.790 -124 N CA 51.440 -124 N CB 38.840 -124 N N 119.940 -125 I H 8.580 -125 I HA 3.940 -125 I HB 2.170 -125 I CA 62.240 -125 I CB 37.840 -125 I N 121.540 -126 Q H 8.140 -126 Q HA 4.260 -126 Q HB2 2.370 -126 Q HB3 2.010 -126 Q CA 56.640 -126 Q N 118.340 -127 D H 6.940 -127 D HA 5.000 -127 D HB2 2.690 -127 D HB3 2.300 -127 D CA 51.540 -127 D CB 41.940 -127 D N 117.540 -128 P HA 3.880 -128 P CA 62.840 -128 P CB 30.640 -129 A H 8.700 -129 A HA 4.050 -129 A HB 0.390 -129 A CA 52.340 -129 A CB 19.140 -129 A N 125.940 -130 Q H 7.050 -130 Q HA 4.680 -130 Q CA 54.540 -130 Q CB 30.740 -130 Q N 117.040 -131 A H 8.720 -131 A HA 4.700 -131 A HB 1.530 -131 A CA 55.840 -131 A CB 18.840 -131 A N 128.140 -132 E H 9.230 -132 E HA 4.240 -132 E CA 60.540 -132 E CB 29.340 -132 E N 120.640 -133 A H 7.740 -133 A HA 3.880 -133 A HB 0.270 -133 A CA 55.040 -133 A CB 16.940 -133 A N 117.440 -134 Y H 7.810 -134 Y HA 3.900 -134 Y CA 61.840 -134 Y N 116.140 -135 T H 8.540 -135 T HA 3.710 -135 T HB 4.340 -135 T HG2 1.250 -135 T CA 67.240 -135 T CB 69.040 -135 T CG2 21.040 -135 T N 116.640 -136 I H 8.140 -136 I HA 3.850 -136 I HB 2.160 -136 I CA 65.040 -136 I CB 38.140 -136 I N 120.640 -137 Y H 8.270 -137 Y HA 3.890 -137 Y HB2 3.020 -137 Y HB3 3.480 -137 Y CA 63.240 -137 Y CB 38.240 -137 Y N 120.040 -138 C H 7.610 -138 C HA 3.910 -138 C HB2 2.720 -138 C CA 62.640 -138 C CB 28.140 -138 C N 112.140 -139 Q H 8.280 -139 Q HA 4.360 -139 Q CA 57.140 -139 Q CB 30.440 -139 Q N 116.140 -140 N H 9.030 -140 N HA 4.830 -140 N HB2 3.180 -140 N CA 51.940 -140 N CB 37.740 -140 N N 119.740 -141 R H 8.770 -141 R HA 3.990 -141 R HB2 1.860 -141 R HB3 1.650 -141 R HG2 1.510 -141 R CA 57.640 -141 R CB 28.740 -141 R N 125.440 -142 V H 8.000 -142 V HA 3.880 -142 V HB 2.160 -142 V HG1 1.090 -142 V HG2 0.990 -142 V CA 66.340 -142 V CB 31.740 -142 V N 118.340 -143 E H 7.280 -143 E HA 4.130 -143 E HB2 2.140 -143 E HG2 2.450 -143 E CA 58.040 -143 E CB 28.940 -143 E N 122.340 -144 Y H 8.530 -144 Y HA 4.240 -144 Y CA 63.440 -144 Y CB 41.840 -144 Y N 120.140 -145 E H 8.610 -145 E HA 3.730 -145 E HB2 2.320 -145 E HB3 2.070 -145 E CA 60.340 -145 E CB 28.840 -145 E N 117.740 -146 K H 7.830 -146 K HA 3.900 -146 K HB2 1.920 -146 K HE2 2.880 -146 K CA 60.340 -146 K CB 32.540 -146 K N 120.140 -147 R H 8.020 -147 R HA 3.850 -147 R CA 58.540 -147 R CB 29.240 -147 R N 120.140 -148 V H 8.290 -148 V HA 3.070 -148 V HB 1.520 -148 V HG1 0.460 -148 V CA 66.840 -148 V CB 30.840 -148 V N 121.440 -149 R H 8.580 -149 R HA 4.140 -149 R HB2 1.800 -149 R CA 59.940 -149 R CB 30.040 -150 A H 7.730 -150 A HA 4.150 -150 A HB 1.410 -150 A CA 55.240 -150 A CB 17.840 -150 A N 121.240 -151 Q H 7.770 -151 Q HA 4.140 -151 Q HB2 2.080 -151 Q HG2 2.400 -152 A H 8.370 -152 A HA 4.240 -152 A HB 1.570 -153 K H 7.430 -153 K HA 4.050 -153 K HB2 1.920 -154 K H 7.610 -154 K HA 3.930 -154 K HB2 1.620 -155 F H 7.400 -155 F HA 4.890 -155 F HB2 3.580 -156 A H 7.170 -156 A HA 5.010 -156 A HB 1.530 -157 P HA 4.370 -157 P HB2 2.290 -157 P HB3 2.010 -158 S H 7.970 -158 S HA 4.260 -158 S HB2 3.880 - -S2 -1 0.368767629263 M -2 0.432327998235 S -3 0.579039336505 G -4 0.731354009359 I -5 0.83238495888 A -6 0.84197951096 L -7 0.824105279164 S -8 0.799527286739 R -9 0.806040638937 L -10 0.817567444244 A -11 0.83797742541 Q -12 0.848002691678 E -13 0.852133448865 R -14 0.85409824718 K -15 0.848997889988 A -16 0.84464517847 W -17 0.831147235803 R -18 0.821309971515 K -19 0.816570456674 D -20 0.817256313236 H -21 0.813901363504 P -22 0.810735478981 F -23 0.809622282024 G -24 0.818173282932 F -25 0.835487106858 V -26 0.852032028196 A -27 0.845592315614 V -28 0.827617078628 P -29 0.79486956697 T -30 0.79243898566 K -31 0.773982620339 N -32 0.773370516926 P -33 0.73681699054 D -34 0.682341140747 G -35 0.647329073735 T -36 0.658964057261 M -37 0.731114679555 N -38 0.802141785518 L -39 0.851589395807 M -40 0.861789543613 N -41 0.879748324973 W -42 0.884704533837 E -43 0.901403037054 C -44 0.892401434625 A -45 0.859674539822 I -46 0.812858917248 P -47 0.752890338829 G -48 0.741677478523 K -49 0.750983816485 K -50 0.781344371409 G -51 0.8017124809 T -52 0.80363196817 P -53 0.823543603187 W -54 0.81319034854 E -55 0.809001757268 G -56 0.765804679519 G -57 0.747894983364 L -58 0.753726530807 F -59 0.809329704618 K -60 0.865127091339 L -61 0.898483221861 R -62 0.891339149616 M -63 0.874714052184 L -64 0.862519774653 F -65 0.853648894659 K -66 0.84756857889 D -67 0.804390534219 D -68 0.802229501443 Y -69 0.811504909731 P -70 0.86573793467 S -71 0.888069441699 S -100 0.746033920394 D -107 0.850824946296 I -129 0.684984238563 A -131 0.862660945057 A -143 0.809458558895 E -147 0.882290515295 R -150 0.767877353775 A - -pH -6.00 diff --git a/train_model/shifts/R034_bmr4162.tab b/train_model/shifts/R034_bmr4162.tab deleted file mode 100644 index 36dff61..0000000 --- a/train_model/shifts/R034_bmr4162.tab +++ /dev/null @@ -1,1080 +0,0 @@ -DATA SEQUENCE RVLQVDIVPSQGEISVGESKFFLCQVAGDAKDKDISWFSPNGEKLSPNQQRISVVWNDDDSSTLTIYNANIDDAGIYKCVVTAEDGTQSEATVNVKIFQ - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - --1 R HA 4.080 --1 R HB2 1.810 --1 R HB3 1.860 --1 R HG2 1.560 --1 R HG3 1.640 --1 R HD2 3.120 --1 R HD3 3.180 --1 R HE 7.480 --1 R C 172.110 --1 R CA 54.680 --1 R CB 31.050 --1 R CG 26.700 --1 R CD 42.930 --1 R N 125.040 --1 R NE 82.780 -0 V H 8.970 -0 V HA 4.020 -0 V HB 1.920 -0 V HG1 0.860 -0 V HG2 0.900 -0 V C 175.010 -0 V CA 62.430 -0 V CB 32.950 -0 V CG1 21.250 -0 V CG2 21.090 -0 V N 124.860 -1 L H 8.380 -1 L HA 4.610 -1 L HB2 1.380 -1 L HB3 1.380 -1 L HG 1.290 -1 L HD1 0.660 -1 L HD2 0.660 -1 L C 173.310 -1 L CA 53.880 -1 L CB 43.850 -1 L CG 21.990 -1 L CD1 25.590 -1 L CD2 25.590 -1 L N 127.320 -2 Q H 8.530 -2 Q HA 4.460 -2 Q HB2 1.930 -2 Q HB3 2.240 -2 Q HG2 2.230 -2 Q HG3 2.230 -2 Q HE21 6.680 -2 Q HE22 7.870 -2 Q C 173.410 -2 Q CA 54.730 -2 Q CB 30.810 -2 Q CG 33.720 -2 Q N 124.570 -2 Q NE2 111.380 -3 V H 8.340 -3 V HA 4.710 -3 V HB 1.580 -3 V HG1 0.630 -3 V HG2 0.610 -3 V C 173.210 -3 V CA 60.290 -3 V CB 34.440 -3 V CG1 22.560 -3 V CG2 22.560 -3 V N 126.080 -4 D H 8.520 -4 D HA 4.890 -4 D HB2 2.380 -4 D HB3 2.450 -4 D C 173.510 -4 D CA 52.980 -4 D CB 45.010 -4 D N 125.240 -5 I H 8.330 -5 I HA 5.300 -5 I HB 1.380 -5 I HG12 0.620 -5 I HG13 1.360 -5 I HG2 1.010 -5 I HD1 0.520 -5 I C 175.110 -5 I CA 59.440 -5 I CB 40.480 -5 I CG1 28.120 -5 I CG2 19.070 -5 I CD1 14.650 -5 I N 120.920 -6 V H 9.120 -6 V HA 4.460 -6 V HB 2.020 -6 V HG1 0.950 -6 V HG2 0.880 -6 V CA 58.110 -6 V CB 35.730 -6 V CG1 21.270 -6 V CG2 21.090 -6 V N 126.510 -7 P HA 5.010 -7 P HB2 2.440 -7 P HB3 2.520 -7 P HG2 1.850 -7 P HG3 1.850 -7 P HD2 3.330 -7 P HD3 3.840 -7 P C 174.710 -7 P CA 63.300 -7 P CB 34.860 -7 P CG 25.220 -7 P CD 49.590 -8 S H 8.370 -8 S HA 4.320 -8 S HB2 4.230 -8 S HB3 4.120 -8 S C 175.010 -8 S CA 59.150 -8 S CB 63.120 -8 S N 109.400 -9 Q H 7.660 -9 Q HA 4.700 -9 Q HB2 2.280 -9 Q HB3 2.150 -9 Q HG2 2.360 -9 Q HG3 2.360 -9 Q HE21 6.840 -9 Q HE22 7.620 -9 Q C 174.710 -9 Q CA 54.730 -9 Q CB 33.850 -9 Q CG 30.970 -9 Q N 118.850 -9 Q NE2 110.070 -10 G H 8.650 -10 G HA2 4.640 -10 G HA3 3.520 -10 G C 171.210 -10 G CA 45.540 -10 G N 108.440 -11 E H 8.500 -11 E HA 5.220 -11 E HB2 1.940 -11 E HB3 1.850 -11 E HG2 2.180 -11 E HG3 2.180 -11 E C 175.110 -11 E CA 55.180 -11 E CB 31.600 -11 E CG 36.490 -11 E N 124.070 -12 I H 8.670 -12 I HA 4.300 -12 I HB 1.460 -12 I HG12 0.650 -12 I HG13 1.390 -12 I HG2 0.770 -12 I HD1 0.580 -12 I C 174.910 -12 I CA 59.950 -12 I CB 41.540 -12 I CG1 26.220 -12 I CG2 18.700 -12 I CD1 15.510 -12 I N 122.850 -13 S H 8.620 -13 S HA 4.760 -13 S HB2 3.740 -13 S HB3 3.500 -13 S C 174.510 -13 S CA 57.790 -13 S CB 63.440 -13 S N 122.570 -14 V H 8.140 -14 V HA 3.410 -14 V HB 1.930 -14 V HG1 0.920 -14 V HG2 0.960 -14 V C 177.710 -14 V CA 64.430 -14 V CB 32.030 -14 V CG1 23.050 -14 V CG2 21.870 -14 V N 122.090 -15 G H 9.740 -15 G HA2 4.310 -15 G HA3 3.790 -15 G C 174.710 -15 G CA 44.560 -15 G N 115.870 -16 E H 8.110 -16 E HA 4.510 -16 E HB2 2.180 -16 E HB3 2.180 -16 E HG2 2.130 -16 E HG3 2.260 -16 E C 173.810 -16 E CA 55.490 -16 E CB 30.790 -16 E CG 37.090 -16 E N 122.210 -17 S H 7.960 -17 S HA 5.600 -17 S HB2 3.660 -17 S HB3 3.660 -17 S C 174.310 -17 S CA 55.500 -17 S CB 65.810 -17 S N 111.690 -18 K H 8.320 -18 K HA 4.130 -18 K HB2 1.260 -18 K HB3 1.430 -18 K HG2 0.740 -18 K HG3 0.960 -18 K HD2 1.480 -18 K HD3 1.480 -18 K HE2 2.650 -18 K HE3 2.970 -18 K HZ 9.900 -18 K C 172.110 -18 K CA 55.650 -18 K CB 37.090 -18 K CG 25.850 -18 K CD 29.110 -18 K CE 41.830 -18 K N 123.720 -19 F H 6.650 -19 F HA 5.690 -19 F HB2 2.660 -19 F HB3 2.720 -19 F HD1 6.870 -19 F HD2 6.870 -19 F HE1 7.170 -19 F HE2 7.170 -19 F HZ 7.210 -19 F C 173.610 -19 F CA 53.250 -19 F CB 41.810 -19 F N 119.060 -20 F H 9.200 -20 F HA 4.770 -20 F HB2 2.580 -20 F HB3 2.840 -20 F HD1 6.950 -20 F HD2 6.950 -20 F HE1 6.610 -20 F HE2 6.610 -20 F HZ 6.530 -20 F C 173.410 -20 F CA 56.480 -20 F CB 42.330 -20 F N 118.160 -21 L H 9.060 -21 L HA 5.000 -21 L HB2 1.520 -21 L HB3 2.040 -21 L HG 1.370 -21 L HD1 0.840 -21 L HD2 0.840 -21 L C 174.910 -21 L CA 54.090 -21 L CB 45.170 -21 L CG 28.110 -21 L CD1 24.540 -21 L CD2 26.220 -21 L N 126.490 -22 C H 9.540 -22 C HA 5.090 -22 C HB2 2.890 -22 C HB3 3.100 -22 C C 172.210 -22 C CA 53.330 -22 C CB 40.880 -22 C N 127.520 -23 Q H 9.060 -23 Q HA 4.860 -23 Q HB2 1.870 -23 Q HB3 1.920 -23 Q HG2 2.130 -23 Q HG3 2.130 -23 Q HE21 6.700 -23 Q HE22 7.410 -23 Q C 174.210 -23 Q CA 53.790 -23 Q CB 32.760 -23 Q CG 34.040 -23 Q N 125.680 -23 Q NE2 109.580 -24 V H 8.590 -24 V HA 4.860 -24 V HB 1.910 -24 V HG1 0.830 -24 V HG2 0.770 -24 V C 174.610 -24 V CA 60.090 -24 V CB 34.200 -24 V CG1 23.370 -24 V CG2 22.580 -24 V N 124.170 -25 A H 8.710 -25 A HA 4.650 -25 A HB 1.310 -25 A C 176.710 -25 A CA 50.830 -25 A CB 21.420 -25 A N 130.540 -26 G H 8.340 -26 G HA2 4.460 -26 G HA3 3.660 -26 G C 173.510 -26 G CA 44.610 -26 G N 108.840 -27 D H 8.300 -27 D HA 4.600 -27 D HB2 2.560 -27 D HB3 2.690 -27 D C 176.010 -27 D CA 53.400 -27 D CB 41.130 -27 D N 119.800 -28 A H 8.180 -28 A HA 4.280 -28 A HB 1.290 -28 A C 176.910 -28 A CA 52.020 -28 A CB 20.100 -28 A N 124.620 -29 K H 8.640 -29 K HA 4.240 -29 K HB2 1.720 -29 K HB3 1.750 -29 K HG2 1.370 -29 K HG3 1.430 -29 K HD2 1.630 -29 K HD3 1.630 -29 K HE2 2.960 -29 K HE3 2.960 -29 K C 176.410 -29 K CA 56.410 -29 K CB 33.370 -29 K CG 24.700 -29 K CD 29.100 -29 K CE 42.310 -29 K N 122.830 -30 D H 8.370 -30 D HA 4.620 -30 D HB2 2.560 -30 D HB3 2.620 -30 D C 174.510 -30 D CA 53.880 -30 D CB 40.600 -30 D N 119.650 -31 K H 8.130 -31 K HA 4.720 -31 K HB2 1.530 -31 K HB3 1.530 -31 K HG2 1.150 -31 K HG3 1.280 -31 K HD2 1.500 -31 K HD3 1.500 -31 K HE2 2.850 -31 K HE3 2.890 -31 K C 174.710 -31 K CA 54.820 -31 K CB 33.940 -31 K CG 24.710 -31 K CD 29.710 -31 K CE 41.950 -31 K N 118.270 -32 D H 8.310 -32 D HA 4.870 -32 D HB2 2.550 -32 D HB3 2.550 -32 D C 174.510 -32 D CA 53.190 -32 D CB 44.560 -32 D N 121.640 -33 I H 8.310 -33 I HA 4.440 -33 I HB 1.570 -33 I HG12 0.650 -33 I HG13 1.560 -33 I HG2 0.540 -33 I HD1 0.550 -33 I C 175.710 -33 I CA 61.580 -33 I CB 40.050 -33 I CG1 27.410 -33 I CG2 18.720 -33 I CD1 21.380 -33 I N 125.800 -34 S H 8.850 -34 S HA 5.030 -34 S HB2 3.750 -34 S HB3 3.500 -34 S C 171.110 -34 S CA 58.160 -34 S CB 67.680 -34 S N 124.380 -35 W H 9.070 -35 W HA 5.700 -35 W HB2 2.790 -35 W HB3 3.010 -35 W HD1 6.920 -35 W HE1 9.030 -35 W HE3 7.350 -35 W HZ2 7.310 -35 W HZ3 6.550 -35 W HH2 6.700 -35 W C 175.710 -35 W CA 55.600 -35 W CB 33.780 -35 W N 123.020 -35 W NE1 124.080 -36 F H 9.700 -36 F HA 5.320 -36 F HB2 2.760 -36 F HB3 2.760 -36 F HD1 6.970 -36 F HD2 6.970 -36 F HE1 7.210 -36 F HE2 7.210 -36 F HZ 7.280 -36 F C 175.710 -36 F CA 55.940 -36 F CB 43.120 -36 F N 118.460 -37 S H 8.960 -37 S HA 4.400 -37 S HB2 3.730 -37 S HB3 4.290 -37 S CA 55.910 -37 S CB 62.540 -37 S N 116.790 -38 P HA 4.450 -38 P HB2 1.430 -38 P HB3 1.700 -38 P HG2 2.330 -38 P HG3 2.330 -38 P HD2 3.170 -38 P HD3 3.170 -38 P C 177.710 -38 P CA 64.900 -39 N H 7.660 -39 N HA 4.670 -39 N HB2 2.840 -39 N HB3 2.870 -39 N HD21 6.920 -39 N HD22 7.520 -39 N C 176.210 -39 N CA 52.300 -39 N CB 37.520 -39 N N 112.790 -39 N ND2 109.650 -40 G H 8.470 -40 G HA2 4.230 -40 G HA3 3.620 -40 G C 174.210 -40 G CA 45.190 -40 G N 108.840 -41 E H 7.620 -41 E HA 4.350 -41 E HB2 1.940 -41 E HB3 1.940 -41 E HG2 2.120 -41 E HG3 2.180 -41 E C 175.510 -41 E CA 55.530 -41 E CB 30.870 -41 E CG 36.750 -41 E N 120.830 -42 K H 8.670 -42 K HA 3.750 -42 K HB2 1.480 -42 K HB3 1.640 -42 K HG2 0.740 -42 K HG3 1.170 -42 K HD2 1.590 -42 K HD3 1.590 -42 K HE2 2.920 -42 K HE3 3.000 -42 K C 177.210 -42 K CA 56.330 -42 K CB 32.580 -42 K CG 25.360 -42 K CD 29.570 -42 K CE 42.270 -42 K N 125.790 -43 L H 8.670 -43 L HA 4.390 -43 L HB2 1.580 -43 L HB3 1.830 -43 L HG 1.240 -43 L HD1 0.750 -43 L HD2 0.860 -43 L C 176.310 -43 L CA 54.300 -43 L CB 42.390 -43 L CG 20.630 -43 L CD1 26.660 -43 L CD2 23.740 -43 L N 130.730 -44 S H 8.520 -44 S HA 4.890 -44 S HB2 3.860 -44 S HB3 3.920 -44 S CA 56.510 -44 S CB 64.090 -44 S N 119.210 -45 P HA 4.920 -45 P HB2 2.120 -45 P HB3 2.430 -45 P HG2 2.060 -45 P HG3 2.060 -45 P HD2 3.800 -45 P HD3 3.840 -45 P C 176.610 -45 P CA 63.320 -45 P CB 32.310 -45 P CG 27.910 -45 P CD 51.200 -46 N H 8.640 -46 N HA 4.670 -46 N HB2 2.840 -46 N HB3 2.870 -46 N HD21 6.980 -46 N HD22 7.650 -46 N C 174.710 -46 N CA 53.460 -46 N CB 38.530 -46 N N 115.840 -46 N ND2 110.850 -47 Q H 8.440 -47 Q HA 4.430 -47 Q HB2 2.160 -47 Q HB3 2.290 -47 Q HG2 2.290 -47 Q HG3 2.370 -47 Q HE21 6.970 -47 Q HE22 7.480 -47 Q C 175.910 -47 Q CA 54.950 -47 Q CB 29.380 -47 Q CG 33.530 -47 Q N 117.940 -47 Q NE2 111.190 -48 Q H 8.280 -48 Q HA 4.100 -48 Q HB2 2.350 -48 Q HB3 2.090 -48 Q HG2 1.980 -48 Q HG3 2.280 -48 Q HE21 6.830 -48 Q HE22 7.490 -48 Q C 176.310 -48 Q CA 57.160 -48 Q CB 29.590 -48 Q CG 34.350 -48 Q N 119.500 -48 Q NE2 119.730 -49 R H 8.230 -49 R HA 3.960 -49 R HB2 1.750 -49 R HB3 2.110 -49 R HG2 1.490 -49 R HG3 1.750 -49 R HD2 3.110 -49 R HD3 3.370 -49 R HE 7.420 -49 R C 174.710 -49 R CA 59.420 -49 R CB 31.150 -49 R CG 29.930 -49 R CD 42.600 -49 R N 119.700 -49 R NE 79.190 -50 I H 7.330 -50 I HA 4.840 -50 I HB 1.780 -50 I HG12 1.150 -50 I HG13 1.500 -50 I HG2 0.700 -50 I HD1 0.860 -50 I C 175.910 -50 I CA 59.260 -50 I CB 37.910 -50 I CG1 27.410 -50 I CG2 18.500 -50 I CD1 13.100 -50 I N 117.230 -51 S H 8.590 -51 S HA 4.760 -51 S HB2 3.780 -51 S HB3 3.910 -51 S C 173.110 -51 S CA 56.250 -51 S CB 64.610 -51 S N 120.840 -52 V H 8.060 -52 V HA 4.750 -52 V HB 1.520 -52 V HG1 0.400 -52 V HG2 0.500 -52 V C 175.110 -52 V CA 60.220 -52 V CB 34.750 -52 V CG1 22.870 -52 V CG2 21.310 -52 V N 123.150 -53 V H 8.380 -53 V HA 4.500 -53 V HB 1.870 -53 V HG1 0.800 -53 V HG2 0.840 -53 V C 174.810 -53 V CA 60.230 -53 V CB 36.150 -53 V CG1 21.560 -53 V CG2 21.560 -53 V N 123.210 -54 W H 9.100 -54 W HA 4.860 -54 W HB2 3.270 -54 W HB3 3.530 -54 W HD1 7.410 -54 W HE1 10.340 -54 W HE3 7.700 -54 W HZ2 7.650 -54 W HZ3 7.020 -54 W HH2 7.160 -54 W C 175.410 -54 W CA 58.230 -54 W CB 30.060 -54 W N 129.490 -54 W NE1 127.660 -55 N H 8.390 -55 N HA 4.700 -55 N HB2 2.680 -55 N HB3 2.680 -55 N HD21 6.930 -55 N HD22 7.390 -55 N C 175.410 -55 N CA 53.900 -55 N CB 39.750 -55 N N 123.790 -56 D H 8.190 -56 D HA 4.140 -56 D HB2 2.830 -56 D HB3 2.830 -56 D C 175.210 -56 D CA 54.160 -56 D CB 40.180 -56 D N 117.680 -57 D H 8.110 -57 D HA 4.580 -57 D HB2 2.740 -57 D HB3 2.700 -57 D C 176.310 -57 D CA 54.650 -57 D CB 41.850 -57 D N 117.120 -58 D H 8.230 -58 D HA 4.630 -58 D HB2 2.720 -58 D HB3 3.140 -58 D C 173.810 -58 D CA 54.260 -58 D CB 41.300 -58 D N 115.140 -59 S H 7.520 -59 S HA 5.370 -59 S HB2 3.860 -59 S HB3 3.930 -59 S C 173.210 -59 S CA 57.660 -59 S CB 66.090 -59 S N 112.000 -60 S H 8.700 -60 S HA 5.250 -60 S HB2 3.420 -60 S HB3 3.670 -60 S C 174.310 -60 S CA 56.450 -60 S CB 65.460 -60 S N 113.460 -61 T H 8.990 -61 T HA 5.310 -61 T HB 3.820 -61 T HG2 0.910 -61 T C 173.110 -61 T CA 61.880 -61 T N 127.090 -62 L H 9.010 -62 L HA 4.450 -62 L HB2 -1.070 -62 L HB3 0.590 -62 L HG 0.660 -62 L HD1 -0.360 -62 L HD2 0.060 -62 L C 175.010 -62 L CA 53.080 -62 L CB 42.730 -62 L CG 27.310 -62 L CD1 25.950 -62 L CD2 24.720 -62 L N 133.020 -63 T H 9.140 -63 T HA 4.590 -63 T HB 3.540 -63 T HG2 0.300 -63 T C 172.410 -63 T CA 61.040 -63 T N 123.360 -64 I H 8.060 -64 I HA 4.250 -64 I HB 1.520 -64 I HG12 0.720 -64 I HG13 1.230 -64 I HG2 0.600 -64 I HD1 0.360 -64 I C 174.410 -64 I CA 60.350 -64 I CB 39.840 -64 I CG1 27.810 -64 I CG2 16.810 -64 I CD1 14.270 -64 I N 125.890 -65 Y H 8.370 -65 Y HA 4.610 -65 Y HB2 2.910 -65 Y HB3 2.810 -65 Y HD1 7.120 -65 Y HD2 7.120 -65 Y HE1 6.670 -65 Y HE2 6.670 -65 Y C 174.710 -65 Y CA 56.460 -65 Y CB 39.640 -65 Y N 124.810 -66 N H 8.140 -66 N HA 3.850 -66 N HB2 2.370 -66 N HB3 2.850 -66 N HD21 6.720 -66 N HD22 7.310 -66 N C 174.710 -66 N CA 52.540 -66 N CB 36.990 -66 N N 117.310 -66 N ND2 108.260 -67 A H 8.310 -67 A HA 3.860 -67 A HB 1.160 -67 A C 178.010 -67 A CA 53.340 -67 A CB 19.990 -67 A N 117.710 -68 N H 9.410 -68 N HA 4.940 -68 N HB2 2.690 -68 N HB3 2.820 -68 N HD21 6.560 -68 N HD22 7.770 -68 N C 175.710 -68 N CA 51.100 -68 N CB 41.760 -68 N N 121.710 -68 N ND2 111.160 -69 I H 8.710 -69 I HA 3.710 -69 I HB 1.810 -69 I HG12 1.390 -69 I HG13 1.240 -69 I HG2 0.880 -69 I HD1 0.800 -69 I C 177.110 -69 I CA 63.850 -69 I CB 38.490 -69 I CG1 27.690 -69 I CG2 18.350 -69 I CD1 13.920 -69 I N 119.660 -70 D H 8.480 -70 D HA 4.610 -70 D HB2 2.590 -70 D HB3 2.760 -70 D C 176.510 -70 D CA 55.470 -70 D CB 39.920 -70 D N 120.100 -71 D H 8.110 -71 D HA 4.580 -71 D HB2 2.630 -71 D HB3 2.800 -71 D C 176.410 -71 D CA 54.690 -71 D CB 41.950 -71 D N 118.810 -72 A H 7.000 -72 A HA 4.030 -72 A HB 1.550 -72 A C 176.510 -72 A CA 52.870 -72 A CB 21.130 -72 A N 121.350 -73 G H 8.900 -73 G HA2 4.410 -73 G HA3 3.750 -73 G C 171.710 -73 G CA 43.700 -73 G N 108.280 -74 I H 8.320 -74 I HA 4.780 -74 I HB 1.680 -74 I HG12 0.920 -74 I HG13 1.560 -74 I HG2 0.730 -74 I HD1 0.790 -74 I C 176.410 -74 I CA 60.640 -74 I CB 37.990 -74 I CG1 28.170 -74 I CG2 18.750 -74 I CD1 13.410 -74 I N 119.870 -75 Y H 8.950 -75 Y HA 4.690 -75 Y HB2 2.810 -75 Y HB3 2.840 -75 Y HD1 7.000 -75 Y HD2 7.000 -75 Y HE1 6.580 -75 Y HE2 6.580 -75 Y C 175.310 -75 Y CA 56.940 -75 Y CB 39.890 -75 Y N 129.950 -76 K H 8.570 -76 K HA 5.180 -76 K HB2 1.550 -76 K HB3 1.550 -76 K HG2 1.120 -76 K HG3 1.270 -76 K HD2 1.290 -76 K HD3 1.250 -76 K HE2 2.450 -76 K HE3 2.450 -76 K C 173.710 -76 K CA 54.340 -76 K CB 37.210 -76 K CG 25.170 -76 K CD 29.250 -76 K CE 40.990 -76 K N 119.130 -77 C H 8.760 -77 C HA 4.500 -77 C HB2 1.360 -77 C HB3 2.010 -77 C C 172.610 -77 C CA 52.370 -77 C CB 43.730 -77 C N 125.210 -78 V H 9.250 -78 V HA 4.520 -78 V HB 1.940 -78 V HG1 0.730 -78 V HG2 0.730 -78 V C 175.710 -78 V CA 60.910 -78 V CB 35.090 -78 V CG1 21.240 -78 V CG2 22.660 -78 V N 126.580 -79 V H 9.210 -79 V HA 5.160 -79 V HB 1.700 -79 V HG1 0.740 -79 V HG2 0.740 -79 V C 174.310 -79 V CA 59.030 -79 V CB 33.900 -79 V CG1 23.060 -79 V CG2 21.840 -79 V N 130.690 -80 T H 8.920 -80 T HA 4.940 -80 T HB 3.940 -80 T HG2 1.220 -80 T C 174.810 -80 T CA 61.060 -80 T N 123.530 -81 A H 8.990 -81 A HA 4.760 -81 A HB 1.510 -81 A C 178.710 -81 A CA 50.800 -81 A CB 21.730 -81 A N 129.760 -82 E H 9.150 -82 E HA 4.090 -82 E HB2 2.100 -82 E HB3 2.160 -82 E HG2 2.230 -82 E HG3 2.360 -82 E C 176.310 -82 E CA 58.720 -82 E CB 29.210 -82 E CG 35.750 -82 E N 121.640 -83 D H 7.670 -83 D HA 4.530 -83 D HB2 3.070 -83 D HB3 2.600 -83 D C 177.010 -83 D CA 52.690 -83 D CB 40.150 -83 D N 116.510 -84 G H 8.150 -84 G HA2 4.280 -84 G HA3 3.490 -84 G C 174.810 -84 G CA 44.770 -84 G N 108.580 -85 T H 7.930 -85 T HA 4.030 -85 T HG2 1.150 -85 T C 173.610 -85 T CA 63.760 -85 T N 116.730 -86 Q H 8.610 -86 Q HA 5.660 -86 Q HB2 2.320 -86 Q HB3 1.760 -86 Q HG2 1.840 -86 Q HG3 2.240 -86 Q HE21 6.690 -86 Q HE22 7.530 -86 Q C 176.010 -86 Q CA 54.180 -86 Q CB 33.600 -86 Q CG 34.600 -86 Q N 123.160 -86 Q NE2 110.920 -87 S H 8.750 -87 S HA 4.710 -87 S HB2 3.500 -87 S HB3 3.640 -87 S C 171.710 -87 S CA 57.160 -87 S CB 65.610 -87 S N 118.250 -88 E H 8.530 -88 E HA 5.610 -88 E HB2 1.740 -88 E HB3 1.920 -88 E HG2 1.830 -88 E HG3 2.050 -88 E C 174.410 -88 E CA 53.740 -88 E CB 34.890 -88 E CG 34.960 -88 E N 120.200 -89 A H 8.820 -89 A HA 4.760 -89 A HB 1.280 -89 A C 175.310 -89 A CA 50.820 -89 A CB 20.850 -89 A N 123.440 -90 T H 8.310 -90 T HA 5.290 -90 T HB 4.070 -90 T HG2 0.960 -90 T C 173.410 -90 T CA 58.940 -90 T N 109.020 -91 V H 8.800 -91 V HA 4.600 -91 V HB 1.840 -91 V HG1 0.640 -91 V HG2 0.470 -91 V C 171.710 -91 V CA 59.020 -91 V CB 34.500 -91 V CG1 21.340 -91 V CG2 19.240 -91 V N 118.300 -92 N H 8.430 -92 N HA 4.800 -92 N HB2 2.580 -92 N HB3 2.950 -92 N HD21 6.690 -92 N HD22 7.460 -92 N C 174.110 -92 N CA 52.150 -92 N CB 38.650 -92 N N 127.450 -92 N ND2 107.610 -93 V H 8.880 -93 V HA 4.210 -93 V HB 2.390 -93 V HG1 0.600 -93 V HG2 0.280 -93 V C 175.410 -93 V CA 62.460 -93 V CB 32.480 -93 V CG1 22.920 -93 V CG2 21.810 -93 V N 129.140 -94 K H 8.450 -94 K HA 4.510 -94 K HB2 1.640 -94 K HB3 1.640 -94 K HG2 1.240 -94 K HG3 1.380 -94 K HD2 1.650 -94 K HD3 1.650 -94 K HE2 2.880 -94 K HE3 2.880 -94 K C 174.110 -94 K CA 54.760 -94 K CB 35.270 -94 K CG 25.210 -94 K CD 29.750 -94 K CE 41.690 -94 K N 130.690 -95 I H 7.870 -95 I HA 5.220 -95 I HB 1.710 -95 I HG12 1.090 -95 I HG13 1.450 -95 I HG2 0.510 -95 I HD1 0.520 -95 I C 175.410 -95 I CA 57.250 -95 I CB 38.240 -95 I CG1 27.050 -95 I CG2 17.400 -95 I CD1 18.110 -95 I N 122.690 -96 F H 8.520 -96 F HA 4.800 -96 F HB2 2.870 -96 F HB3 3.060 -96 F HD1 7.110 -96 F HD2 7.110 -96 F HE1 7.150 -96 F HE2 7.150 -96 F HZ 7.170 -96 F C 173.810 -96 F CA 55.950 -96 F CB 41.260 -96 F N 127.040 -97 Q H 8.190 -97 Q HA 4.150 -97 Q HB2 1.920 -97 Q HB3 2.000 -97 Q HG2 2.260 -97 Q HG3 2.260 -97 Q HE21 6.820 -97 Q HE22 7.600 -97 Q CA 57.270 -97 Q CB 30.860 -97 Q CG 34.590 -97 Q N 126.210 -97 Q NE2 109.740 - -S2 -31 0.806282026067 K -32 0.737958090603 D -58 0.746897990483 D -63 0.874076188913 T -68 0.821054757908 N -93 0.705501338884 V - -pH -6.00 diff --git a/train_model/shifts/R035_bmr4340.tab b/train_model/shifts/R035_bmr4340.tab deleted file mode 100644 index 3ce1386..0000000 --- a/train_model/shifts/R035_bmr4340.tab +++ /dev/null @@ -1,2004 +0,0 @@ -DATA SEQUENCE EEASSTGRNFNVEKINGEWHTIILASDKREKIEDNGNFRLFLEQIHVLEKSLVKFHTVRDEECSELSMVADKTEKAGEYSVTYDGFNTFTIPKTDYDNFLMAHLINEKDGETFQLMGLYGREPDLSSDIKERFAQLCEEHGILRENIIDLSNANRCLQARE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 E HA 4.120 -1 E HB2 2.160 -1 E HB3 2.160 -1 E HG2 2.340 -1 E HG3 2.340 -1 E C 171.540 -1 E CA 55.370 -1 E CB 30.570 -1 E CG 35.270 -1 E CD 183.270 -2 E H 8.470 -2 E HB2 1.920 -2 E HB3 1.920 -2 E HG2 2.380 -2 E HG3 2.170 -2 E C 175.340 -2 E CA 55.170 -2 E CB 32.070 -2 E CG 37.070 -2 E CD 183.470 -2 E N 119.420 -3 A H 8.840 -3 A HA 4.780 -3 A HB 1.400 -3 A C 174.940 -3 A CA 51.070 -3 A CB 23.770 -3 A N 124.820 -4 S H 8.100 -4 S HA 4.830 -4 S HB2 3.840 -4 S HB3 3.670 -4 S C 176.340 -4 S CA 54.770 -4 S CB 65.970 -4 S N 111.420 -5 S H 9.270 -5 S HB2 3.650 -5 S HB3 3.090 -5 S C 174.040 -5 S CA 60.370 -5 S CB 60.370 -5 S N 120.120 -6 T H 7.160 -6 T HA 3.960 -6 T HB 4.410 -6 T HG2 1.140 -6 T C 174.940 -6 T CA 61.170 -6 T CB 68.470 -6 T CG2 21.170 -6 T N 108.320 -7 G H 7.660 -7 G HA2 4.360 -7 G HA3 3.860 -7 G C 174.740 -7 G CA 44.270 -7 G N 110.320 -8 R H 8.620 -8 R HA 4.220 -8 R HB2 1.830 -8 R HB3 1.830 -8 R HG2 1.720 -8 R HG3 1.720 -8 R HD2 3.230 -8 R HD3 3.230 -8 R HE 7.150 -8 R C 176.740 -8 R CA 57.370 -8 R CB 30.170 -8 R CG 27.070 -8 R CD 43.170 -8 R N 120.120 -8 R NE 85.300 -9 N H 8.640 -9 N HA 4.680 -9 N HB2 2.940 -9 N HB3 2.910 -9 N HD21 7.740 -9 N HD22 6.970 -9 N C 174.840 -9 N CA 52.670 -9 N CB 37.870 -9 N CG 178.170 -9 N N 115.020 -9 N ND2 113.000 -10 F H 7.760 -10 F HA 4.220 -10 F HB2 3.560 -10 F HB3 2.950 -10 F HD1 7.220 -10 F HD2 7.220 -10 F HE1 7.170 -10 F HE2 7.170 -10 F HZ 7.080 -10 F C 174.840 -10 F CA 58.070 -10 F CB 39.770 -10 F CD1 132.770 -10 F CD2 132.770 -10 F CE1 130.170 -10 F CE2 130.170 -10 F CZ 127.770 -10 F N 121.320 -11 N H 7.720 -11 N HA 4.730 -11 N HB2 2.480 -11 N HB3 2.250 -11 N HD21 7.270 -11 N HD22 6.800 -11 N C 173.940 -11 N CA 50.470 -11 N CB 38.170 -11 N CG 176.970 -11 N N 127.420 -11 N ND2 110.300 -12 V H 8.080 -12 V HA 3.180 -12 V HB 2.060 -12 V HG1 1.130 -12 V HG2 0.950 -12 V C 175.140 -12 V CA 64.070 -12 V CB 31.770 -12 V CG1 21.970 -12 V CG2 19.170 -12 V N 123.020 -13 E H 8.070 -13 E HA 3.750 -13 E HB2 1.870 -13 E HB3 1.870 -13 E HG2 2.210 -13 E HG3 2.110 -13 E C 179.140 -13 E CA 59.270 -13 E CB 28.570 -13 E CG 36.570 -13 E CD 184.470 -13 E N 117.820 -14 K H 7.330 -14 K HA 3.970 -14 K HB2 1.310 -14 K HB3 0.980 -14 K HG2 0.990 -14 K HG3 0.990 -14 K HD2 1.110 -14 K HD3 1.000 -14 K HE2 2.590 -14 K HE3 2.550 -14 K C 178.040 -14 K CA 57.370 -14 K CB 31.470 -14 K CG 25.570 -14 K CD 28.670 -14 K CE 41.370 -14 K N 114.520 -15 I H 7.630 -15 I HA 4.920 -15 I HB 2.290 -15 I HG12 2.020 -15 I HG13 2.020 -15 I HG2 1.100 -15 I HD1 0.730 -15 I C 174.540 -15 I CA 61.670 -15 I CB 37.870 -15 I CG1 24.770 -15 I CG2 18.370 -15 I CD1 14.570 -15 I N 109.820 -16 N H 7.090 -16 N HA 4.400 -16 N HB2 2.760 -16 N HB3 2.720 -16 N HD21 7.780 -16 N HD22 7.220 -16 N C 176.740 -16 N CA 54.770 -16 N CB 41.370 -16 N CG 175.670 -16 N N 119.020 -16 N ND2 115.700 -17 G H 9.350 -17 G HA2 4.400 -17 G HA3 3.750 -17 G C 172.240 -17 G CA 44.470 -17 G N 111.420 -18 E H 8.340 -18 E HA 4.450 -18 E HB2 1.830 -18 E HB3 1.830 -18 E HG2 2.230 -18 E HG3 1.990 -18 E C 175.640 -18 E CA 56.770 -18 E CB 30.570 -18 E CG 36.570 -18 E CD 183.570 -18 E N 121.120 -19 W H 7.470 -19 W HA 4.790 -19 W HB2 3.040 -19 W HB3 2.020 -19 W HD1 6.690 -19 W HE1 10.160 -19 W HE3 7.110 -19 W HZ2 7.100 -19 W HZ3 6.560 -19 W HH2 6.500 -19 W C 172.840 -19 W CA 55.470 -19 W CB 37.170 -19 W CD1 126.370 -19 W CE3 118.870 -19 W CZ2 113.270 -19 W CZ3 120.970 -19 W CH2 123.070 -19 W N 121.820 -19 W NE1 129.200 -20 H H 8.960 -20 H HA 5.150 -20 H HB2 3.000 -20 H HB3 2.860 -20 H HD2 6.610 -20 H HE1 7.900 -20 H C 176.940 -20 H CA 54.770 -20 H CB 33.070 -20 H CD2 120.170 -20 H CE1 137.770 -20 H N 112.920 -21 T H 10.390 -21 T HA 4.310 -21 T HB 4.500 -21 T HG2 1.020 -21 T C 172.540 -21 T CA 64.870 -21 T CB 69.670 -21 T CG2 22.270 -21 T N 121.820 -22 I H 8.980 -22 I HA 4.120 -22 I HB 1.620 -22 I HG12 1.140 -22 I HG13 1.140 -22 I HG2 0.940 -22 I HD1 0.650 -22 I C 174.340 -22 I CA 60.870 -22 I CB 37.170 -22 I CG1 26.870 -22 I CG2 18.170 -22 I CD1 9.470 -22 I N 127.420 -23 I H 7.480 -23 I HA 4.870 -23 I HB 1.120 -23 I HG12 1.430 -23 I HG13 1.100 -23 I HG2 0.860 -23 I HD1 0.740 -23 I C 174.340 -23 I CA 59.470 -23 I CB 41.770 -23 I CG1 27.870 -23 I CG2 21.170 -23 I CD1 13.270 -23 I N 114.520 -24 L H 8.290 -24 L HA 5.250 -24 L HB2 1.540 -24 L HB3 1.360 -24 L HG 1.400 -24 L HD1 1.160 -24 L HD2 0.950 -24 L C 173.940 -24 L CA 53.470 -24 L CB 47.070 -24 L CG 26.670 -24 L CD1 23.270 -24 L CD2 25.770 -24 L N 122.720 -25 A H 9.070 -25 A HA 5.390 -25 A HB 1.400 -25 A C 175.940 -25 A CA 50.470 -25 A CB 26.470 -25 A N 122.020 -26 S H 7.320 -26 S HA 5.290 -26 S HB2 3.930 -26 S HB3 3.040 -26 S C 173.440 -26 S CA 55.970 -26 S CB 66.470 -26 S N 112.120 -27 D H 8.730 -27 D HA 4.700 -27 D HB2 3.100 -27 D HB3 2.600 -27 D C 176.240 -27 D CA 54.770 -27 D CB 39.770 -27 D CG 179.270 -27 D N 122.520 -28 K H 8.240 -28 K HA 4.540 -28 K HB2 1.360 -28 K HB3 1.170 -28 K HG2 1.400 -28 K HG3 1.400 -28 K HD2 1.680 -28 K HD3 1.680 -28 K HE2 2.970 -28 K HE3 2.970 -28 K C 175.840 -28 K CA 55.370 -28 K CB 32.370 -28 K CG 25.270 -28 K CD 29.370 -28 K CE 42.170 -28 K N 122.220 -29 R H 8.590 -29 R HA 3.370 -29 R HB2 1.680 -29 R HB3 1.680 -29 R HG2 1.860 -29 R HG3 1.310 -29 R HD2 3.280 -29 R HD3 3.180 -29 R HE 7.560 -29 R C 177.040 -29 R CA 60.170 -29 R CB 30.570 -29 R CG 29.170 -29 R CD 43.170 -29 R N 126.720 -29 R NE 85.100 -30 E H 9.370 -30 E HA 4.030 -30 E HB2 1.920 -30 E HB3 1.920 -30 E HG2 2.150 -30 E HG3 2.010 -30 E C 178.340 -30 E CA 58.670 -30 E CB 28.070 -30 E CG 35.570 -30 E CD 183.570 -30 E N 114.720 -31 K H 7.470 -31 K HA 4.080 -31 K HB2 1.550 -31 K HB3 1.480 -31 K HG2 0.720 -31 K HG3 -0.240 -31 K HD2 1.540 -31 K HD3 1.150 -31 K HE2 2.480 -31 K HE3 2.480 -31 K C 177.040 -31 K CA 56.670 -31 K CB 31.970 -31 K CG 23.770 -31 K CD 27.570 -31 K CE 41.970 -31 K N 115.920 -32 I H 7.500 -32 I HA 4.260 -32 I HB 2.000 -32 I HG12 1.420 -32 I HG13 0.860 -32 I HG2 0.650 -32 I HD1 0.710 -32 I C 175.140 -32 I CA 60.770 -32 I CB 38.770 -32 I CG1 26.870 -32 I CG2 19.470 -32 I CD1 15.070 -32 I N 106.020 -33 E H 6.630 -33 E HA 4.080 -33 E HB2 2.200 -33 E HB3 1.830 -33 E HG2 2.550 -33 E HG3 2.180 -33 E C 175.340 -33 E CA 56.270 -33 E CB 30.770 -33 E CG 37.070 -33 E CD 182.970 -33 E N 120.820 -34 D H 8.400 -34 D HA 4.080 -34 D HB2 2.530 -34 D HB3 2.530 -34 D C 177.040 -34 D CA 57.570 -34 D CB 40.870 -34 D CG 179.470 -34 D N 117.820 -35 N H 8.870 -35 N HA 4.640 -35 N HB2 2.950 -35 N HB3 2.950 -35 N HD21 7.470 -35 N HD22 6.970 -35 N C 175.240 -35 N CA 53.970 -35 N CB 37.870 -35 N CG 177.970 -35 N N 116.420 -35 N ND2 113.200 -36 G H 8.770 -36 G HA2 4.080 -36 G HA3 3.560 -36 G C 176.440 -36 G CA 45.070 -36 G N 109.620 -37 N H 9.270 -37 N HA 4.450 -37 N HB2 2.670 -37 N HB3 2.480 -37 N HD21 7.370 -37 N HD22 6.940 -37 N C 175.540 -37 N CA 54.170 -37 N CB 37.070 -37 N CG 175.870 -37 N N 120.820 -37 N ND2 111.700 -38 F H 8.580 -38 F HA 4.310 -38 F HB2 3.280 -38 F HB3 2.430 -38 F HD1 7.040 -38 F HD2 7.040 -38 F HE1 7.560 -38 F HE2 7.560 -38 F HZ 7.600 -38 F C 174.340 -38 F CA 57.970 -38 F CB 37.170 -38 F CD1 130.470 -38 F CD2 130.470 -38 F CE1 132.070 -38 F CE2 132.070 -38 F CZ 132.170 -38 F N 115.020 -39 R H 7.120 -39 R HA 3.890 -39 R HB2 1.920 -39 R HB3 1.180 -39 R HG2 1.680 -39 R HG3 1.680 -39 R HD2 3.290 -39 R HD3 3.050 -39 R HE 7.500 -39 R C 172.640 -39 R CA 54.770 -39 R CB 27.870 -39 R CG 29.170 -39 R CD 43.670 -39 R N 123.720 -39 R NE 85.500 -40 L H 6.660 -40 L HA 4.220 -40 L HB2 1.080 -40 L HB3 0.560 -40 L HG 0.670 -40 L HD1 0.030 -40 L HD2 -0.400 -40 L C 176.140 -40 L CA 52.870 -40 L CB 44.970 -40 L CG 25.470 -40 L CD1 22.970 -40 L CD2 23.770 -40 L N 123.920 -41 F H 8.640 -41 F HA 4.730 -41 F HB2 3.190 -41 F HB3 2.330 -41 F HD1 7.170 -41 F HD2 7.170 -41 F HE1 7.270 -41 F HE2 7.270 -41 F HZ 7.170 -41 F C 174.940 -41 F CA 56.770 -41 F CB 36.570 -41 F CZ 128.970 -41 F N 123.720 -42 L H 8.380 -42 L HA 3.840 -42 L HB2 1.540 -42 L HB3 1.030 -42 L HG 0.980 -42 L HD1 -0.170 -42 L HD2 -0.300 -42 L C 174.640 -42 L CA 56.070 -42 L CB 42.670 -42 L CG 26.570 -42 L CD1 21.470 -42 L CD2 25.070 -42 L N 129.120 -43 E H 8.980 -43 E HA 4.920 -43 E HB2 1.980 -43 E HB3 1.640 -43 E HG2 2.380 -43 E HG3 2.300 -43 E C 177.040 -43 E CA 55.870 -43 E CB 32.470 -43 E CG 35.270 -43 E CD 183.270 -43 E N 120.820 -44 Q H 7.330 -44 Q HA 5.150 -44 Q HB2 1.780 -44 Q HB3 1.730 -44 Q HG2 2.050 -44 Q HG3 2.050 -44 Q HE21 7.590 -44 Q HE22 6.700 -44 Q C 173.640 -44 Q CA 54.370 -44 Q CB 33.670 -44 Q CG 33.770 -44 Q CD 179.470 -44 Q N 114.520 -44 Q NE2 111.200 -45 I H 8.790 -45 I HA 4.560 -45 I HB 1.870 -45 I HG12 1.390 -45 I HG13 1.390 -45 I HG2 0.520 -45 I HD1 0.090 -45 I C 175.240 -45 I CA 60.770 -45 I CB 40.170 -45 I CG1 27.270 -45 I CG2 17.370 -45 I CD1 11.770 -45 I N 120.420 -46 H H 9.360 -46 H HA 5.390 -46 H HB2 3.090 -46 H HB3 2.900 -46 H HD2 6.800 -46 H HE1 7.890 -46 H C 174.140 -46 H CA 53.270 -46 H CB 31.470 -46 H CD2 118.670 -46 H CE1 137.870 -46 H N 127.020 -47 V H 8.730 -47 V HA 3.890 -47 V HB 1.970 -47 V HG1 0.870 -47 V HG2 0.860 -47 V C 174.940 -47 V CA 63.570 -47 V CB 32.070 -47 V CG1 22.270 -47 V CG2 21.170 -47 V N 126.720 -48 L H 8.210 -48 L HA 4.730 -48 L HB2 1.630 -48 L HB3 1.630 -48 L HG 1.420 -48 L HD1 0.770 -48 L HD2 0.760 -48 L C 176.240 -48 L CA 53.270 -48 L CB 42.970 -48 L CG 27.370 -48 L CD1 25.270 -48 L CD2 23.270 -48 L N 129.520 -49 E H 8.310 -49 E HA 3.930 -49 E HB2 2.090 -49 E HB3 1.970 -49 E HG2 2.320 -49 E HG3 2.220 -49 E C 178.240 -49 E CA 60.170 -49 E CB 29.670 -49 E CG 36.270 -49 E CD 183.670 -49 E N 119.420 -50 K H 8.620 -50 K HA 4.590 -50 K HB2 2.110 -50 K HB3 1.780 -50 K HG2 1.400 -50 K HG3 1.400 -50 K HD2 1.680 -50 K HD3 1.680 -50 K HE2 2.960 -50 K HE3 2.960 -50 K C 175.240 -50 K CA 55.370 -50 K CB 33.570 -50 K CG 25.070 -50 K CD 29.370 -50 K CE 42.170 -50 K N 114.520 -51 S H 7.330 -51 S HA 5.500 -51 S HB2 4.040 -51 S HB3 3.570 -51 S C 172.140 -51 S CA 57.170 -51 S CB 66.570 -51 S N 112.120 -52 L H 9.120 -52 L HA 4.990 -52 L HB2 1.440 -52 L HB3 0.980 -52 L HG 1.160 -52 L HD1 0.640 -52 L HD2 0.030 -52 L C 175.440 -52 L CA 53.070 -52 L CB 45.170 -52 L CG 26.570 -52 L CD1 24.270 -52 L CD2 23.870 -52 L N 118.720 -53 V H 9.240 -53 V HA 4.590 -53 V HB 2.060 -53 V HG1 0.940 -53 V HG2 0.780 -53 V C 175.040 -53 V CA 62.070 -53 V CB 32.470 -53 V CG1 20.870 -53 V CG2 20.470 -53 V N 122.720 -55 K HB3 1.540 -55 K HG2 1.280 -55 K HG3 1.150 -55 K HD2 1.450 -55 K HD3 1.450 -55 K HE2 2.770 -55 K HE3 2.730 -55 K C 174.140 -55 K CA 54.970 -55 K CB 34.270 -55 K CG 24.770 -55 K CD 29.170 -55 K CE 41.870 -55 K N 122.320 -56 F H 9.160 -56 F HA 5.580 -56 F HB2 2.670 -56 F HB3 2.580 -56 F HD1 6.610 -56 F HD2 6.610 -56 F HE1 6.630 -56 F HE2 6.630 -56 F HZ 6.910 -56 F C 176.740 -56 F CA 55.570 -56 F CB 44.270 -56 F CD1 131.870 -56 F CD2 131.870 -56 F CE1 131.870 -56 F CE2 131.870 -56 F CZ 131.470 -56 F N 122.320 -57 H H 9.020 -57 H HA 5.760 -57 H HB2 3.280 -57 H HB3 3.180 -57 H HD2 6.750 -57 H HE1 8.300 -57 H C 174.140 -57 H CA 56.470 -57 H CB 32.870 -57 H CD2 119.170 -57 H CE1 136.370 -57 H N 113.820 -58 T H 9.050 -58 T HA 4.830 -58 T HB 4.120 -58 T HG2 0.950 -58 T C 172.540 -58 T CA 59.770 -58 T CB 70.770 -58 T CG2 20.670 -58 T N 112.620 -59 V H 9.050 -59 V HA 4.830 -59 V HB 2.010 -59 V HG1 0.920 -59 V HG2 0.820 -59 V C 175.240 -59 V CA 61.270 -59 V CB 33.770 -59 V CG1 22.270 -59 V CG2 21.170 -59 V N 122.320 -60 R H 8.410 -60 R HA 4.590 -60 R HB2 1.750 -60 R HB3 1.710 -60 R HG2 1.510 -60 R HG3 1.510 -60 R HD2 3.160 -60 R HD3 3.160 -60 R HE 7.150 -60 R C 175.840 -60 R CA 54.970 -60 R CB 31.870 -60 R CG 26.870 -60 R CD 43.170 -60 R N 127.420 -60 R NE 85.300 -61 D H 9.410 -61 D HA 4.220 -61 D HB2 2.810 -61 D HB3 2.720 -61 D C 174.940 -61 D CA 56.070 -61 D CB 39.270 -61 D CG 181.070 -61 D N 127.020 -62 E H 8.380 -62 E HA 3.750 -62 E HB2 2.200 -62 E HB3 2.200 -62 E HG2 2.210 -62 E HG3 2.110 -62 E C 175.140 -62 E CA 57.570 -62 E CB 28.270 -62 E CG 36.570 -62 E CD 184.470 -62 E N 110.320 -63 E H 8.000 -63 E HA 4.590 -63 E HB2 2.030 -63 E HB3 1.960 -63 E HG2 2.280 -63 E HG3 2.170 -63 E C 176.040 -63 E CA 55.070 -63 E CB 31.970 -63 E CG 36.070 -63 E CD 184.070 -63 E N 119.920 -64 C H 8.930 -64 C HA 5.350 -64 C HB2 3.200 -64 C HB3 2.800 -64 C C 174.540 -64 C CA 56.270 -64 C CB 45.170 -64 C N 123.920 -65 S H 8.900 -65 S HA 4.780 -65 S HB2 3.790 -65 S HB3 3.650 -65 S C 172.940 -65 S CA 57.570 -65 S CB 65.070 -65 S N 118.020 -66 E H 8.670 -66 E HA 4.730 -66 E HB2 1.970 -66 E HB3 1.970 -66 E HG2 2.190 -66 E HG3 2.100 -66 E C 175.640 -66 E CA 56.070 -66 E CB 31.970 -66 E CG 36.570 -66 E CD 183.570 -66 E N 123.720 -67 L H 8.600 -67 L HA 4.590 -67 L HB2 1.400 -67 L HB3 1.400 -67 L HG 1.280 -67 L HD1 0.670 -67 L HD2 0.460 -67 L C 174.140 -67 L CA 55.170 -67 L CB 45.470 -67 L CG 27.070 -67 L CD1 24.770 -67 L CD2 25.770 -67 L N 124.820 -68 S H 8.550 -68 S HA 5.600 -68 S HB2 3.600 -68 S HB3 3.600 -68 S C 173.440 -68 S CA 56.670 -68 S CB 65.270 -68 S N 118.720 -69 M H 9.120 -69 M HA 4.730 -69 M HB2 1.920 -69 M HB3 1.780 -69 M HG2 2.400 -69 M HG3 2.020 -69 M HE 2.070 -69 M C 173.440 -69 M CA 54.570 -69 M CB 36.970 -69 M CG 32.170 -69 M CE 16.470 -69 M N 121.320 -70 V H 8.550 -70 V HA 4.590 -70 V HB 1.970 -70 V HG1 0.940 -70 V HG2 0.870 -70 V C 174.140 -70 V CA 61.670 -70 V CB 32.870 -70 V CG1 21.470 -70 V CG2 21.470 -70 V N 122.020 -71 A H 9.450 -71 A HA 5.340 -71 A HB 1.120 -71 A C 176.240 -71 A CA 48.970 -71 A CB 21.170 -71 A N 130.720 -72 D H 8.930 -72 D HA 5.110 -72 D HB2 2.720 -72 D HB3 2.480 -72 D C 176.240 -72 D CA 53.970 -72 D CB 43.870 -72 D CG 179.670 -72 D N 123.220 -73 K H 8.220 -73 K HA 3.930 -73 K HB2 1.870 -73 K HB3 1.590 -73 K HG2 1.360 -73 K HG3 1.320 -73 K HD2 1.680 -73 K HD3 1.680 -73 K HE2 2.970 -73 K HE3 2.970 -73 K C 177.640 -73 K CA 57.370 -73 K CB 33.070 -73 K CG 25.070 -73 K CD 29.370 -73 K CE 41.870 -73 K N 120.820 -74 T H 7.880 -74 T HA 4.710 -74 T HB 4.530 -74 T HG2 1.120 -74 T C 174.440 -74 T CA 60.170 -74 T CB 69.470 -74 T CG2 21.770 -74 T N 115.020 -75 E H 8.660 -75 E HA 4.170 -75 E HB2 2.100 -75 E HB3 1.900 -75 E HG2 2.290 -75 E HG3 2.200 -75 E C 176.540 -75 E CA 57.270 -75 E CB 29.170 -75 E CG 36.270 -75 E CD 184.070 -75 E N 116.620 -76 K H 7.970 -76 K HA 4.220 -76 K HB2 1.500 -76 K HB3 1.400 -76 K HG2 1.280 -76 K HG3 1.130 -76 K HD2 1.560 -76 K HD3 1.560 -76 K HE2 2.850 -76 K HE3 2.850 -76 K C 175.640 -76 K CA 55.170 -76 K CB 32.870 -76 K CG 25.070 -76 K CD 28.870 -76 K CE 41.870 -76 K N 121.820 -77 A H 8.290 -77 A HA 3.930 -77 A HB 1.260 -77 A C 178.340 -77 A CA 53.270 -77 A CB 17.970 -77 A N 127.420 -78 G H 8.370 -78 G HA2 3.610 -78 G HA3 3.370 -78 G C 172.340 -78 G CA 46.170 -78 G N 107.720 -79 E H 7.260 -79 E HA 4.870 -79 E HB2 1.930 -79 E HB3 1.210 -79 E HG2 1.890 -79 E HG3 1.890 -79 E C 174.140 -79 E CA 54.170 -79 E CB 32.570 -79 E CG 37.870 -79 E CD 182.670 -79 E N 119.720 -80 Y H 8.640 -80 Y HA 5.110 -80 Y HB2 2.260 -80 Y HB3 1.400 -80 Y HD1 6.510 -80 Y HD2 6.510 -80 Y HE1 6.370 -80 Y HE2 6.370 -80 Y C 174.240 -80 Y CA 56.070 -80 Y CB 42.270 -80 Y CD1 132.370 -80 Y CD2 132.370 -80 Y CE1 116.770 -80 Y CE2 116.770 -80 Y N 125.320 -81 S H 9.550 -81 S HA 5.580 -81 S HB2 3.890 -81 S HB3 3.510 -81 S C 173.640 -81 S CA 55.670 -81 S CB 67.170 -81 S N 114.720 -82 V H 8.660 -82 V HA 4.730 -82 V HB 2.110 -82 V HG1 0.940 -82 V HG2 0.900 -82 V C 174.940 -82 V CA 60.570 -82 V CB 35.870 -82 V CG1 21.770 -82 V CG2 19.670 -82 V N 117.820 -82 V C 174.940 -83 T H 9.330 -83 T HA 4.780 -83 T HB 4.220 -83 T HG2 1.280 -83 T C 174.240 -83 T CA 63.170 -83 T CB 68.470 -83 T CG2 21.470 -83 T N 128.120 -84 Y H 8.580 -84 Y HA 4.170 -84 Y HB2 3.370 -84 Y HB3 2.200 -84 Y HD1 6.650 -84 Y HD2 6.650 -84 Y HE1 5.750 -84 Y HE2 5.750 -84 Y C 172.540 -84 Y CA 59.770 -84 Y CB 38.570 -84 Y CD1 133.170 -84 Y CD2 133.170 -84 Y CE1 116.470 -84 Y CE2 116.470 -84 Y N 128.120 -85 D H 8.550 -85 D HA 3.890 -85 D HB2 2.900 -85 D HB3 1.170 -85 D C 174.540 -85 D CA 54.370 -85 D CB 39.770 -85 D CG 181.370 -85 D N 129.520 -86 G H 7.750 -86 G HA2 4.680 -86 G HA3 3.610 -86 G C 172.340 -86 G CA 42.470 -86 G N 102.320 -87 F H 8.760 -87 F HA 4.890 -87 F HB2 3.040 -87 F HB3 3.040 -87 F HD1 7.260 -87 F HD2 7.260 -87 F HE1 7.290 -87 F HE2 7.290 -87 F HZ 7.220 -87 F C 174.540 -87 F CA 57.370 -87 F CB 41.370 -87 F CD1 131.570 -87 F CD2 131.570 -87 F CE1 131.170 -87 F CE2 131.170 -87 F CZ 129.570 -87 F N 120.120 -88 N H 8.030 -88 N HA 6.180 -88 N HB2 2.900 -88 N HB3 2.150 -88 N HD21 8.310 -88 N HD22 6.690 -88 N C 174.940 -88 N CA 51.870 -88 N CB 42.670 -88 N CG 174.670 -88 N N 122.520 -88 N ND2 115.300 -89 T H 8.720 -89 T HA 5.240 -89 T HB 3.900 -89 T HG2 1.030 -89 T C 173.740 -89 T CA 59.770 -89 T CB 70.770 -89 T CG2 21.970 -89 T N 113.320 -90 F H 9.390 -90 F HA 5.900 -90 F HB2 2.950 -90 F HB3 2.810 -90 F HD1 6.730 -90 F HD2 6.730 -90 F HE1 6.610 -90 F HE2 6.610 -90 F HZ 6.440 -90 F C 173.040 -90 F CA 56.270 -90 F CB 43.070 -90 F CD1 131.170 -90 F CD2 131.170 -90 F CE1 129.470 -90 F CE2 129.470 -90 F CZ 128.070 -90 F N 120.420 -91 T H 8.720 -91 T HA 4.780 -91 T HB 3.880 -91 T HG2 1.090 -91 T C 173.240 -91 T CA 59.070 -91 T CB 73.170 -91 T CG2 21.470 -91 T N 110.520 -92 I H 8.140 -92 I HA 5.230 -92 I HB 1.610 -92 I HG12 1.410 -92 I HG13 1.410 -92 I HG2 0.930 -92 I HD1 0.850 -92 I C 173.940 -92 I CA 56.770 -92 I CB 40.170 -92 I CG1 26.370 -92 I CG2 17.070 -92 I CD1 13.470 -92 I N 118.720 -93 P HA 4.450 -93 P HB2 2.530 -93 P HB3 1.780 -93 P HG2 1.900 -93 P HG3 1.630 -93 P HD2 4.160 -93 P HD3 3.620 -93 P C 176.940 -93 P CA 63.870 -93 P CB 32.370 -93 P CG 27.370 -93 P CD 50.870 -94 K H 6.940 -94 K HA 4.780 -94 K HB2 1.990 -94 K HB3 1.920 -94 K HG2 1.550 -94 K HG3 1.440 -94 K HD2 1.910 -94 K HD3 1.700 -94 K HE2 3.030 -94 K HE3 2.940 -94 K C 174.040 -94 K CA 56.070 -94 K CB 36.770 -94 K CG 25.070 -94 K CD 28.070 -94 K CE 41.170 -94 K N 111.020 -95 T H 8.770 -95 T HA 4.220 -95 T HB 4.150 -95 T HG2 0.950 -95 T C 169.540 -95 T CA 59.570 -95 T CB 70.070 -95 T CG2 18.170 -95 T N 118.520 -96 D H 6.900 -96 D HA 5.110 -96 D HB2 3.140 -96 D HB3 2.150 -96 D C 179.340 -96 D CA 52.170 -96 D CB 42.470 -96 D CG 180.870 -96 D N 124.420 -97 Y H 8.730 -97 Y HA 3.790 -97 Y HB2 3.610 -97 Y HB3 2.900 -97 Y HD1 6.810 -97 Y HD2 6.810 -97 Y HE1 6.420 -97 Y HE2 6.420 -97 Y C 177.040 -97 Y CA 64.070 -97 Y CB 37.170 -97 Y CD1 132.770 -97 Y CD2 132.770 -97 Y CE1 117.570 -97 Y CE2 117.570 -97 Y N 115.420 -98 D H 9.290 -98 D HA 4.540 -98 D HB2 2.760 -98 D HB3 2.390 -98 D C 175.840 -98 D CA 54.970 -98 D CB 42.670 -98 D CG 179.370 -98 D N 119.420 -99 N H 9.030 -99 N HA 5.150 -99 N HB2 3.600 -99 N HB3 2.960 -99 N HD21 8.600 -99 N HD22 7.050 -99 N C 174.240 -99 N CA 56.270 -99 N CB 41.970 -99 N CG 177.070 -99 N N 116.420 -99 N ND2 116.900 -100 F H 9.780 -100 F HA 6.560 -100 F HB2 3.140 -100 F HB3 2.900 -100 F HD1 7.070 -100 F HD2 7.070 -100 F HE1 7.150 -100 F HE2 7.150 -100 F HZ 7.200 -100 F C 173.540 -100 F CA 55.970 -100 F CB 45.470 -100 F CD1 132.370 -100 F CD2 132.370 -100 F CE1 130.670 -100 F CE2 130.670 -100 F CZ 128.970 -100 F N 117.120 -101 L H 9.320 -101 L HA 4.170 -101 L HB2 0.930 -101 L HB3 0.610 -101 L HG 1.160 -101 L HD1 0.230 -101 L HD2 0.070 -101 L C 173.640 -101 L CA 56.670 -101 L CB 44.970 -101 L CG 26.770 -101 L CD1 26.370 -101 L CD2 25.070 -101 L N 126.020 -102 M H 9.100 -102 M HA 5.860 -102 M HB2 2.290 -102 M HB3 1.820 -102 M HG2 2.800 -102 M HG3 2.800 -102 M HE 1.700 -102 M C 173.340 -102 M CA 54.570 -102 M CB 33.570 -102 M CG 33.770 -102 M CE 17.270 -102 M N 125.120 -103 A H 9.330 -103 A HA 5.340 -103 A HB 1.220 -103 A C 175.340 -103 A CA 50.070 -103 A CB 22.570 -103 A N 122.520 -104 H H 8.580 -104 H HA 5.390 -104 H HB2 3.000 -104 H HB3 2.430 -104 H HD2 6.730 -104 H HE1 7.520 -104 H C 172.040 -104 H CA 54.370 -104 H CB 34.470 -104 H CD2 115.570 -104 H CE1 137.470 -104 H N 121.120 -105 L H 9.570 -105 L HA 5.390 -105 L HB2 1.640 -105 L HB3 1.310 -105 L HG 1.600 -105 L HD1 0.660 -105 L HD2 0.620 -105 L C 173.740 -105 L CA 53.470 -105 L CB 46.370 -105 L CG 27.370 -105 L CD1 25.470 -105 L CD2 24.570 -105 L N 131.220 -106 I H 8.960 -106 I HA 4.450 -106 I HB 1.590 -106 I HG12 1.180 -106 I HG13 0.850 -106 I HG2 0.720 -106 I HD1 0.630 -106 I C 174.740 -106 I CA 60.170 -106 I CB 40.170 -106 I CG1 27.870 -106 I CG2 17.670 -106 I CD1 13.270 -106 I N 124.620 -107 N H 8.320 -107 N HA 5.060 -107 N HB2 1.950 -107 N HB3 1.080 -107 N HD21 8.700 -107 N HD22 7.160 -107 N C 173.240 -107 N CA 52.570 -107 N CB 43.370 -107 N CG 176.470 -107 N N 128.120 -107 N ND2 113.900 -108 E H 8.880 -108 E HA 5.010 -108 E HB2 2.060 -108 E HB3 1.870 -108 E HG2 2.150 -108 E HG3 2.030 -108 E C 175.140 -108 E CA 54.870 -108 E CB 32.870 -108 E CG 36.270 -108 E CD 183.470 -108 E N 123.920 -109 K H 8.640 -109 K HA 4.400 -109 K HB2 2.010 -109 K HB3 1.830 -109 K HG2 1.280 -109 K HG3 1.130 -109 K HD2 1.550 -109 K HD3 1.550 -109 K HE2 2.890 -109 K HE3 2.820 -109 K C 175.940 -109 K CA 56.770 -109 K CB 34.670 -109 K CG 25.270 -109 K CD 29.170 -109 K CE 42.170 -109 K N 125.820 -110 D H 9.440 -110 D HA 4.260 -110 D HB2 2.900 -110 D HB3 2.620 -110 D C 175.740 -110 D CA 55.470 -110 D CB 39.770 -110 D CG 181.070 -110 D N 128.420 -111 G H 8.770 -111 G HA2 4.170 -111 G HA3 3.610 -111 G C 173.940 -111 G CA 45.470 -111 G N 104.420 -112 E H 7.950 -112 E HA 4.730 -112 E HB2 2.060 -112 E HB3 2.060 -112 E HG2 2.320 -112 E HG3 2.200 -112 E C 176.440 -112 E CA 54.570 -112 E CB 32.170 -112 E CG 36.270 -112 E CD 184.070 -112 E N 120.120 -113 T H 8.660 -113 T HA 5.900 -113 T HB 3.970 -113 T HG2 1.080 -113 T C 174.040 -113 T CA 59.470 -113 T CB 72.170 -113 T CG2 20.470 -113 T N 117.120 -114 F H 8.440 -114 F HA 5.010 -114 F HB2 3.470 -114 F HB3 2.930 -114 F HD1 7.080 -114 F HD2 7.080 -114 F HE1 6.610 -114 F HE2 6.610 -114 F HZ 5.330 -114 F C 171.340 -114 F CA 56.770 -114 F CB 41.170 -114 F CD1 132.470 -114 F CD2 132.470 -114 F CE1 130.270 -114 F CE2 130.270 -114 F CZ 128.270 -114 F N 120.420 -115 Q H 10.000 -115 Q HA 5.250 -115 Q HB2 1.950 -115 Q HB3 1.860 -115 Q HG2 2.470 -115 Q HG3 2.240 -115 Q HE21 7.480 -115 Q HE22 7.260 -115 Q C 174.040 -115 Q CA 53.470 -115 Q CB 34.470 -115 Q CG 34.370 -115 Q CD 181.270 -115 Q N 118.020 -115 Q NE2 111.000 -116 L H 9.530 -116 L HA 5.290 -116 L HB2 1.730 -116 L HB3 1.450 -116 L HG 1.570 -116 L HD1 1.020 -116 L HD2 0.900 -116 L C 174.740 -116 L CA 53.270 -116 L CB 46.770 -116 L CG 27.070 -116 L CD1 27.070 -116 L CD2 25.570 -116 L N 125.520 -117 M H 9.440 -117 M HA 5.620 -117 M HB2 2.150 -117 M HB3 1.670 -117 M HG2 2.370 -117 M HG3 2.280 -117 M HE 1.970 -117 M C 174.640 -117 M CA 53.670 -117 M CB 36.770 -117 M CG 33.970 -117 M CE 16.370 -117 M N 124.620 -118 G H 8.940 -118 G HA2 5.060 -118 G HA3 3.500 -118 G C 170.140 -118 G CA 44.170 -118 G N 108.620 -119 L H 8.310 -119 L HA 4.590 -119 L HB2 0.840 -119 L HB3 -0.710 -119 L HG 0.440 -119 L HD1 1.010 -119 L HD2 0.730 -119 L C 173.240 -119 L CA 52.370 -119 L CB 42.270 -119 L CG 26.370 -119 L CD1 26.370 -119 L CD2 23.770 -119 L N 123.920 -120 Y H 9.390 -120 Y HA 5.620 -120 Y HB2 3.000 -120 Y HB3 2.430 -120 Y HD1 6.770 -120 Y HD2 6.770 -120 Y HE1 6.590 -120 Y HE2 6.590 -120 Y C 174.940 -120 Y CA 55.670 -120 Y CB 40.670 -120 Y CD1 133.670 -120 Y CD2 133.670 -120 Y CE1 116.670 -120 Y CE2 116.670 -120 Y N 126.320 -121 G H 9.580 -121 G HA2 6.090 -121 G HA3 3.930 -121 G C 174.740 -121 G CA 43.770 -121 G N 107.920 -122 R H 8.360 -122 R HA 3.840 -122 R HB2 1.900 -122 R HB3 1.750 -122 R HG2 1.180 -122 R HG3 0.900 -122 R HD2 2.330 -122 R HD3 1.450 -122 R HE 6.000 -122 R C 177.440 -122 R CA 56.270 -122 R CB 30.970 -122 R CG 25.270 -122 R CD 42.170 -122 R N 121.820 -122 R NE 89.300 -123 E H 8.370 -123 E HA 4.540 -123 E HB2 1.980 -123 E HB3 1.980 -123 E HG2 2.340 -123 E HG3 2.210 -123 E CG 35.770 -123 E CD 183.370 -123 E N 118.320 -124 P HA 3.650 -124 P HB2 1.830 -124 P HB3 1.750 -124 P HG2 1.750 -124 P HG3 1.180 -124 P HD2 3.500 -124 P HD3 3.150 -124 P C 174.240 -124 P CA 63.370 -124 P CB 31.270 -124 P CG 27.070 -124 P CD 50.070 -125 D H 7.170 -125 D HA 4.830 -125 D HB2 2.530 -125 D HB3 2.340 -125 D C 174.540 -125 D CA 52.170 -125 D CB 43.570 -125 D CG 180.570 -125 D N 113.620 -126 L H 8.460 -126 L HA 4.780 -126 L HB2 1.540 -126 L HB3 1.220 -126 L HG 1.560 -126 L HD1 1.270 -126 L HD2 0.870 -126 L C 175.540 -126 L CA 52.570 -126 L CB 49.070 -126 L CG 26.370 -126 L CD1 24.270 -126 L CD2 27.570 -126 L N 119.020 -127 S H 8.160 -127 S HA 4.260 -127 S HB2 4.240 -127 S HB3 3.970 -127 S C 175.540 -127 S CA 57.970 -127 S CB 64.170 -127 S N 114.020 -128 S H 8.930 -128 S HA 3.940 -128 S HB2 3.940 -128 S HB3 3.940 -128 S C 176.240 -128 S CA 61.670 -128 S CB 61.670 -128 S N 117.620 -129 D H 8.500 -129 D HA 4.310 -129 D HB2 2.590 -129 D HB3 2.520 -129 D C 178.540 -129 D CA 56.770 -129 D CB 39.970 -129 D CG 179.470 -129 D N 120.320 -130 I H 7.370 -130 I HA 3.370 -130 I HB 1.730 -130 I HG12 1.390 -130 I HG13 1.390 -130 I HG2 0.710 -130 I HD1 0.370 -130 I C 177.840 -130 I CA 63.670 -130 I CB 36.770 -130 I CG1 28.670 -130 I CG2 18.370 -130 I CD1 13.070 -130 I N 121.120 -131 K H 7.550 -131 K HA 3.610 -131 K HB2 1.920 -131 K HB3 1.730 -131 K HG2 1.540 -131 K HG3 0.700 -131 K HD2 1.630 -131 K HD3 1.630 -131 K HE2 3.080 -131 K HE3 2.450 -131 K C 178.940 -131 K CA 60.870 -131 K CB 31.670 -131 K CG 26.870 -131 K CD 29.770 -131 K CE 42.070 -131 K N 119.020 -132 E H 8.210 -132 E HA 4.260 -132 E HB2 2.060 -132 E HB3 1.950 -132 E HG2 2.350 -132 E HG3 2.180 -132 E C 178.440 -132 E CA 58.270 -132 E CB 28.670 -132 E CG 34.970 -132 E CD 183.470 -132 E N 120.420 -133 R H 7.770 -133 R HA 3.930 -133 R HB2 1.730 -133 R HB3 1.730 -133 R HG2 1.840 -133 R HG3 1.530 -133 R HD2 3.100 -133 R HD3 2.860 -133 R HE 7.460 -133 R C 179.740 -133 R CA 59.170 -133 R CB 29.870 -133 R CG 27.070 -133 R CD 43.670 -133 R N 120.420 -133 R NE 85.500 -134 F H 8.380 -134 F HA 4.170 -134 F HB2 3.280 -134 F HB3 2.950 -134 F HD1 7.370 -134 F HD2 7.370 -134 F HE1 7.340 -134 F HE2 7.340 -134 F HZ 7.200 -134 F C 176.340 -134 F CA 61.070 -134 F CB 39.470 -134 F CD1 133.170 -134 F CD2 133.170 -134 F CE1 130.670 -134 F CE2 130.670 -134 F CZ 128.970 -134 F N 119.720 -135 A H 8.230 -135 A HA 3.700 -135 A HB 1.400 -135 A C 179.440 -135 A CA 55.670 -135 A CB 17.370 -135 A N 123.720 -136 Q H 7.970 -136 Q HA 3.980 -136 Q HB2 2.060 -136 Q HB3 2.060 -136 Q HG2 2.510 -136 Q HG3 2.510 -136 Q HE21 7.940 -136 Q HE22 6.680 -136 Q C 178.540 -136 Q CA 58.670 -136 Q CB 27.770 -136 Q CG 33.770 -136 Q CD 180.270 -136 Q N 116.420 -136 Q NE2 112.200 -137 L H 7.520 -137 L HA 4.080 -137 L HB2 1.830 -137 L HB3 1.500 -137 L HG 1.430 -137 L HD1 0.920 -137 L HD2 0.820 -137 L C 179.740 -137 L CA 57.570 -137 L CB 41.370 -137 L CG 27.270 -137 L CD1 24.070 -137 L CD2 26.370 -137 L N 122.320 -138 C H 8.010 -138 C HA 3.790 -138 C HB2 3.090 -138 C HB3 2.160 -138 C C 177.740 -138 C CA 64.270 -138 C CB 25.670 -138 C N 118.320 -139 E H 8.020 -139 E HA 3.930 -139 E HB2 2.100 -139 E HB3 1.970 -139 E HG2 2.330 -139 E HG3 2.210 -139 E C 180.940 -139 E CA 59.770 -139 E CB 29.470 -139 E CG 36.570 -139 E CD 184.070 -139 E N 121.120 -140 E H 8.010 -140 E HA 3.930 -140 E HB2 2.110 -140 E HB3 1.920 -140 E HG2 2.290 -140 E HG3 2.290 -140 E C 177.540 -140 E CA 58.670 -140 E CB 28.770 -140 E CG 36.270 -140 E N 120.620 -141 H H 7.450 -141 H HA 4.400 -141 H HB2 3.650 -141 H HB3 2.620 -141 H HD2 6.950 -141 H HE1 7.850 -141 H C 173.940 -141 H CA 56.270 -141 H CB 28.970 -141 H CD2 122.170 -141 H CE1 136.570 -141 H N 115.020 -142 G H 7.800 -142 G HA2 4.080 -142 G HA3 3.650 -142 G C 174.040 -142 G CA 45.670 -142 G N 106.520 -143 I H 7.880 -143 I HA 3.890 -143 I HB 1.260 -143 I HG12 1.390 -143 I HG13 1.390 -143 I HG2 0.600 -143 I HD1 0.560 -143 I C 173.840 -143 I CA 60.570 -143 I CB 38.170 -143 I CG1 27.570 -143 I CG2 17.670 -143 I CD1 13.770 -143 I N 122.520 -144 L H 7.990 -144 L HA 4.220 -144 L HB2 1.730 -144 L HB3 1.500 -144 L HG 1.780 -144 L HD1 0.910 -144 L HD2 0.860 -144 L C 178.940 -144 L CA 54.370 -144 L CB 42.470 -144 L CG 26.870 -144 L CD1 25.270 -144 L CD2 22.270 -144 L N 124.620 -145 R H 8.640 -145 R HA 3.840 -145 R HB2 1.730 -145 R HB3 1.540 -145 R HG2 1.770 -145 R HG3 1.770 -145 R HD2 3.170 -145 R HD3 3.090 -145 R HE 7.310 -145 R C 178.740 -145 R CA 59.270 -145 R CB 29.470 -145 R CG 29.170 -145 R CD 42.970 -145 R N 119.420 -145 R NE 85.100 -146 E H 8.710 -146 E HA 4.220 -146 E HB2 2.010 -146 E HB3 2.010 -146 E HG2 2.200 -146 E HG3 2.200 -146 E C 176.140 -146 E CA 57.970 -146 E CB 28.770 -146 E CG 36.070 -146 E CD 183.970 -146 E N 116.120 -147 N H 8.190 -147 N HA 4.640 -147 N HB2 3.930 -147 N HB3 2.760 -147 N HD21 7.240 -147 N HD22 6.860 -147 N C 172.040 -147 N CA 52.370 -147 N CB 38.170 -147 N CG 177.770 -147 N N 120.420 -147 N ND2 109.300 -148 I H 7.070 -148 I HA 4.220 -148 I HB 1.970 -148 I HG12 1.800 -148 I HG13 1.800 -148 I HG2 0.870 -148 I HD1 0.820 -148 I C 175.840 -148 I CA 61.870 -148 I CB 38.370 -148 I CG1 26.570 -148 I CG2 18.170 -148 I CD1 14.270 -148 I N 117.820 -149 I H 9.360 -149 I HA 4.260 -149 I HB 1.730 -149 I HG12 1.470 -149 I HG13 0.910 -149 I HG2 0.780 -149 I HD1 0.670 -149 I C 173.740 -149 I CA 61.070 -149 I CB 40.170 -149 I CG1 26.570 -149 I CG2 17.170 -149 I CD1 13.570 -149 I N 128.120 -150 D H 8.670 -150 D HA 4.780 -150 D HB2 2.950 -150 D HB3 2.430 -150 D C 176.740 -150 D CA 54.170 -150 D CB 40.370 -150 D CG 179.470 -150 D N 127.020 -151 L H 8.930 -151 L HA 4.590 -151 L HB2 1.920 -151 L HB3 1.120 -151 L HG 1.620 -151 L HD1 0.850 -151 L HD2 0.660 -151 L C 177.440 -151 L CA 54.170 -151 L CB 42.670 -151 L CG 26.370 -151 L CD1 23.270 -151 L CD2 26.370 -151 L N 129.820 -152 S H 9.000 -152 S HA 4.150 -152 S HB2 4.000 -152 S HB3 3.950 -152 S C 174.940 -152 S CA 61.670 -152 S CB 63.170 -152 S N 118.520 -153 N H 8.410 -153 N HA 4.830 -153 N HB2 2.810 -153 N HB3 2.720 -153 N HD21 7.460 -153 N HD22 6.770 -153 N C 175.140 -153 N CA 52.870 -153 N CB 38.770 -153 N CG 177.970 -153 N N 117.120 -153 N ND2 112.900 -154 A H 7.810 -154 A HA 4.540 -154 A HB 1.400 -154 A C 176.740 -154 A CA 51.370 -154 A CB 20.270 -154 A N 122.020 -155 N H 8.030 -155 N HA 4.220 -155 N HB2 3.000 -155 N HB3 3.000 -155 N HD21 7.780 -155 N HD22 7.140 -155 N C 175.240 -155 N CA 52.870 -155 N CB 37.770 -155 N CG 176.770 -155 N N 116.620 -155 N ND2 110.600 -156 R H 7.880 -156 R HA 4.040 -156 R HB2 1.710 -156 R HB3 1.560 -156 R HG2 1.510 -156 R HG3 1.510 -156 R HD2 3.140 -156 R HD3 3.140 -156 R HE 7.140 -156 R C 175.840 -156 R CA 54.770 -156 R CB 31.470 -156 R CG 26.570 -156 R CD 43.470 -156 R N 121.820 -156 R NE 85.200 -157 C H 8.270 -157 C HA 4.280 -157 C HB2 2.760 -157 C HB3 2.610 -157 C C 174.440 -157 C CA 55.370 -157 C CB 41.070 -157 C N 117.120 -158 L H 7.960 -158 L HA 4.160 -158 L HB2 1.580 -158 L HB3 1.530 -158 L HG 1.520 -158 L HD1 0.910 -158 L HD2 0.850 -158 L C 177.140 -158 L CA 55.470 -158 L CB 42.070 -158 L CG 26.870 -158 L CD1 24.770 -158 L CD2 23.470 -158 L N 121.820 -159 Q H 8.310 -159 Q HA 4.250 -159 Q HB2 2.000 -159 Q HB3 1.900 -159 Q HG2 2.300 -159 Q HG3 2.300 -159 Q HE21 7.480 -159 Q HE22 6.800 -159 Q C 175.340 -159 Q CA 55.470 -159 Q CB 29.170 -159 Q CG 33.670 -159 Q CD 180.570 -159 Q N 120.420 -159 Q NE2 112.400 -160 A H 8.160 -160 A HA 4.300 -160 A HB 1.300 -160 A C 177.140 -160 A CA 52.170 -160 A CB 19.170 -160 A N 125.120 -161 R H 8.140 -161 R HA 4.310 -161 R HB2 1.880 -161 R HB3 1.700 -161 R HG2 1.640 -161 R HG3 1.590 -161 R HD2 3.230 -161 R HD3 3.190 -161 R HE 7.250 -161 R C 175.340 -161 R CA 55.670 -161 R CB 31.070 -161 R CG 27.070 -161 R CD 43.470 -161 R N 120.420 -161 R NE 85.000 -162 E H 7.950 -162 E HA 4.090 -162 E HB2 1.850 -162 E HB3 1.850 -162 E HG2 2.160 -162 E HG3 2.160 -162 E C 180.840 -162 E CA 57.770 -162 E CB 27.570 -162 E CG 36.270 -162 E CD 184.670 -162 E N 126.520 - -S2 -1 0.828165180588 E -2 0.837958511489 E -3 0.860301423097 A -4 0.866320248908 S -5 0.848859043878 S -6 0.804020649582 T -7 0.726082883918 G -8 0.653797136218 R -9 0.648398349659 N -10 0.702726704955 F -11 0.809989367342 N -12 0.869460151192 V -13 0.8950735866 E -14 0.887696726103 K -15 0.878159237999 I -16 0.846745846867 N -17 0.834351208235 G -18 0.829669598976 E -19 0.860060296496 W -20 0.875601022761 H -21 0.890646580276 T -22 0.891464783014 I -23 0.908203051019 I -24 0.919005863684 L -25 0.917077923973 A -26 0.882662022759 S -27 0.852660041516 D -28 0.847971448314 K -29 0.866118614897 R -30 0.874509338547 E -31 0.847986025191 K -32 0.844639076967 I -33 0.840143630608 E -34 0.854100366511 D -35 0.810826467515 N -36 0.79374763167 G -37 0.789517481969 N -38 0.820227736478 F -39 0.835459359725 R -40 0.828001642324 L -41 0.818770168714 F -42 0.833507426046 L -43 0.853817682141 E -44 0.877379988245 Q -45 0.855749910262 I -46 0.84566237033 H -47 0.837484638972 V -48 0.852235625842 L -49 0.87117841242 E -50 0.886917044845 K -51 0.899237696214 S -52 0.888860481396 L -53 0.862879986975 V -62 0.886535605329 E -127 0.732124890738 S -139 0.927929353821 E -148 0.715783357561 I - -pH -7.20 diff --git a/train_model/shifts/R036_bmr4354.tab b/train_model/shifts/R036_bmr4354.tab deleted file mode 100644 index 75e7fbf..0000000 --- a/train_model/shifts/R036_bmr4354.tab +++ /dev/null @@ -1,2148 +0,0 @@ -DATA SEQUENCE KTEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIYNKDLLPNPKTWEEIPALDKELKAKGKSALMFNLQEPYFTWPLIAADGGYAFKYENGKYDIKDVGVDNAGAKAGLTFLVDLIKNKHMNADTDYSIAEAAFNKGETAMTINGWYGVTVLPTFKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVALKSYEEELAKDPRIAATMENAQKGEIMPNIPQMSAFWYAVRTAVINAASGRQTVDEALKDAQTRITK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 K CA 56.450 -1 K CB 32.870 -1 K C 176.560 -2 T N 116.750 -2 T H 8.200 -2 T CA 62.210 -2 T CB 69.780 -2 T C 174.470 -3 E N 123.120 -3 E H 8.520 -3 E CA 56.310 -3 E CB 30.970 -3 E C 176.150 -4 E N 122.770 -4 E H 8.480 -4 E CA 56.860 -4 E CB 30.180 -4 E C 177.030 -5 G N 110.850 -5 G H 8.570 -5 G CA 45.880 -5 G C 172.370 -6 K N 119.770 -6 K H 7.710 -6 K CA 55.130 -6 K CB 35.110 -6 K C 173.640 -7 L N 119.150 -7 L H 8.380 -7 L CA 53.510 -7 L CB 46.230 -7 L CG 26.520 -7 L CD1 25.740 -7 L HD1 0.350 -7 L CD2 24.970 -7 L HD2 0.530 -7 L C 175.380 -8 V N 126.000 -8 V H 10.010 -8 V CA 61.950 -8 V CB 33.950 -8 V CG2 21.880 -8 V HG2 0.920 -8 V CG1 21.560 -8 V HG1 0.880 -8 V C 175.970 -9 I N 128.920 -9 I H 9.120 -9 I CA 60.100 -9 I CB 41.010 -9 I CG1 27.260 -9 I CD1 15.170 -9 I HD1 0.330 -9 I CG2 18.790 -9 I HG2 0.980 -9 I C 174.780 -10 W N 127.230 -10 W H 9.040 -10 W CA 54.350 -10 W CB 32.830 -10 W HE1 10.630 -10 W C 174.190 -11 I N 122.450 -11 I H 8.700 -11 I CA 60.020 -11 I CB 41.370 -11 I CG1 28.410 -11 I CD1 13.820 -11 I HD1 0.110 -11 I CG2 14.900 -11 I HG2 0.630 -11 I C 171.220 -12 N N 123.060 -12 N H 8.850 -12 N CA 54.540 -12 N CB 39.880 -12 N C 177.470 -13 G N 106.990 -13 G H 8.220 -13 G CA 46.550 -13 G C 173.310 -14 D N 117.220 -14 D H 7.920 -14 D CA 53.240 -14 D CB 39.810 -14 D C 176.240 -15 K N 119.110 -15 K H 7.560 -15 K CA 53.170 -15 K CB 32.990 -15 K C 177.570 -16 G N 108.420 -16 G H 8.730 -16 G CA 48.230 -16 G C 175.770 -17 Y N 120.970 -17 Y H 8.200 -17 Y CA 59.870 -17 Y CB 37.700 -17 Y C 177.230 -18 N N 123.910 -18 N H 8.100 -18 N CA 56.350 -18 N CB 37.540 -18 N C 179.100 -19 G N 112.060 -19 G H 8.930 -19 G CA 47.600 -19 G C 176.040 -20 L N 122.240 -20 L H 8.300 -20 L CA 57.760 -20 L CB 41.360 -20 L CG 26.990 -20 L CD1 25.450 -20 L HD1 0.870 -20 L CD2 27.480 -20 L HD2 0.640 -20 L C 178.820 -21 A N 121.540 -21 A H 8.070 -21 A CA 55.260 -21 A CB 17.470 -21 A C 180.710 -22 E N 120.900 -22 E H 7.790 -22 E CA 59.860 -22 E CB 28.620 -22 E C 180.240 -23 V N 123.480 -23 V H 7.810 -23 V CA 66.930 -23 V CB 31.630 -23 V CG2 24.160 -23 V HG2 1.260 -23 V CG1 22.980 -23 V HG1 0.820 -23 V C 179.550 -24 G N 107.190 -24 G H 8.700 -24 G CA 47.770 -24 G C 175.230 -25 K N 123.170 -25 K H 8.280 -25 K CA 59.420 -25 K CB 31.790 -25 K C 179.590 -26 K N 123.190 -26 K H 7.640 -26 K CA 59.830 -26 K CB 31.970 -26 K C 178.230 -27 F N 120.560 -27 F H 8.060 -27 F CA 61.540 -27 F CB 39.260 -27 F C 179.070 -28 E N 124.610 -28 E H 8.890 -28 E CA 59.230 -28 E CB 29.800 -28 E C 179.960 -29 K N 122.360 -29 K H 8.080 -29 K CA 59.430 -29 K CB 31.350 -29 K C 178.440 -30 D N 116.830 -30 D H 7.560 -30 D CA 56.630 -30 D CB 41.030 -30 D C 178.370 -31 T N 107.670 -31 T H 7.910 -31 T CA 62.880 -31 T CB 72.300 -31 T C 176.310 -32 G N 113.150 -32 G H 8.590 -32 G CA 45.540 -32 G C 173.570 -33 I N 124.680 -33 I H 7.740 -33 I CA 58.910 -33 I CB 35.800 -33 I CG1 25.720 -33 I CD1 10.910 -33 I HD1 0.580 -33 I CG2 16.700 -33 I HG2 0.630 -33 I C 173.830 -34 K N 125.060 -34 K H 7.700 -34 K CA 56.660 -34 K CB 32.810 -34 K C 175.740 -35 V N 125.240 -35 V H 8.460 -35 V CA 61.240 -35 V CB 33.330 -35 V CG2 23.150 -35 V HG2 0.780 -35 V CG1 21.450 -35 V HG1 0.360 -35 V C 175.830 -36 T N 125.590 -36 T H 9.120 -36 T CA 61.550 -36 T CB 71.030 -36 T C 172.710 -37 V N 127.830 -37 V H 8.860 -37 V CA 61.640 -37 V CB 32.650 -37 V CG2 21.340 -37 V HG2 0.770 -37 V CG1 23.520 -37 V HG1 0.950 -37 V C 175.380 -38 E N 127.420 -38 E H 9.610 -38 E CA 54.400 -38 E CB 33.160 -38 E C 173.550 -39 H N 115.730 -39 H H 8.300 -39 H CA 51.460 -39 H CB 28.660 -40 P CA 62.400 -40 P CB 30.760 -40 P C 176.790 -41 D N 121.620 -41 D H 8.200 -41 D CA 54.960 -41 D CB 41.110 -41 D C 176.510 -42 K N 119.780 -42 K H 8.750 -42 K CA 56.620 -42 K CB 29.450 -42 K C 178.490 -43 L N 120.470 -43 L H 7.410 -43 L CA 59.630 -43 L CB 40.840 -43 L CG 26.470 -43 L CD1 27.280 -43 L HD1 1.100 -43 L CD2 27.190 -43 L HD2 1.120 -43 L C 176.000 -44 E N 124.260 -44 E H 10.390 -44 E CA 57.210 -44 E CB 24.780 -44 E C 178.590 -45 E N 121.120 -45 E H 7.330 -45 E CA 56.690 -45 E CB 30.050 -45 E C 178.310 -46 K N 120.680 -46 K H 8.210 -46 K CA 58.580 -46 K CB 33.370 -46 K C 179.150 -47 F N 117.610 -47 F H 8.570 -47 F CA 63.530 -47 F CB 36.190 -48 P CA 65.610 -48 P CB 30.170 -48 P C 177.890 -49 Q N 115.110 -49 Q H 6.940 -49 Q CA 58.030 -49 Q CB 28.640 -49 Q C 178.400 -50 V N 110.640 -50 V H 7.570 -50 V CA 61.970 -50 V CB 32.660 -50 V CG2 20.400 -50 V HG2 0.860 -50 V CG1 21.790 -50 V HG1 0.960 -50 V C 178.170 -51 A N 125.390 -51 A H 8.070 -51 A CA 55.120 -51 A CB 17.830 -51 A C 179.930 -52 A N 118.040 -52 A H 7.710 -52 A CA 53.270 -52 A CB 18.250 -52 A C 178.530 -53 T N 106.800 -53 T H 7.250 -53 T CA 61.700 -53 T CB 70.110 -53 T C 175.360 -54 G N 109.490 -54 G H 7.840 -54 G CA 45.690 -54 G C 173.610 -55 D N 119.720 -55 D H 7.550 -55 D CA 53.600 -55 D CB 42.320 -55 D C 175.290 -56 G N 106.880 -56 G H 8.150 -56 G CA 44.180 -57 P CA 61.930 -57 P CB 30.700 -57 P C 175.040 -58 D N 118.370 -58 D H 8.710 -58 D CA 58.360 -58 D CB 43.790 -58 D C 175.650 -59 I N 114.940 -59 I H 7.620 -59 I CA 59.070 -59 I CB 42.670 -59 I CG1 27.270 -59 I CD1 14.480 -59 I HD1 0.740 -59 I CG2 18.920 -59 I HG2 0.810 -59 I C 173.750 -60 I N 124.790 -60 I H 8.880 -60 I CA 58.110 -60 I CB 41.430 -60 I CG1 28.790 -60 I CD1 15.290 -60 I HD1 0.410 -60 I CG2 14.000 -60 I HG2 0.040 -60 I C 172.940 -61 F N 126.500 -61 F H 8.630 -61 F CA 55.870 -61 F CB 42.120 -61 F C 176.680 -62 W N 121.760 -62 W H 9.170 -62 W CA 57.450 -62 W CB 31.760 -62 W C 173.660 -63 A N 126.630 -63 A H 6.390 -63 A CA 53.970 -63 A CB 18.790 -63 A C 179.740 -64 H N 116.650 -64 H H 8.100 -64 H CA 60.370 -64 H CB 30.240 -64 H C 178.400 -65 D N 119.700 -65 D H 7.710 -65 D CA 56.750 -65 D CB 39.140 -65 D C 177.780 -66 R N 117.550 -66 R H 7.010 -66 R CA 54.970 -66 R CB 29.910 -66 R C 177.490 -67 F N 117.010 -67 F H 7.640 -67 F CA 58.250 -67 F CB 36.590 -67 F C 177.970 -68 G N 107.880 -68 G H 7.340 -68 G CA 47.700 -68 G C 175.840 -69 G N 108.070 -69 G H 7.740 -69 G CA 47.020 -69 G C 177.300 -70 Y N 119.530 -70 Y H 6.880 -70 Y CA 57.170 -70 Y CB 35.850 -70 Y C 178.240 -71 A N 123.230 -71 A H 8.590 -71 A CA 54.420 -71 A CB 17.980 -71 A C 182.110 -72 Q N 122.980 -72 Q H 8.620 -72 Q CA 58.660 -72 Q CB 27.680 -72 Q C 177.770 -73 S N 112.480 -73 S H 7.320 -73 S CA 59.200 -73 S CB 64.130 -73 S C 173.750 -74 G N 109.790 -74 G H 8.040 -74 G CA 46.470 -74 G C 176.160 -75 L N 114.230 -75 L H 7.830 -75 L CA 55.720 -75 L CB 42.640 -75 L CG 26.250 -75 L CD1 26.390 -75 L HD1 0.640 -75 L CD2 21.360 -75 L HD2 0.520 -75 L C 177.700 -76 L N 116.500 -76 L H 7.430 -76 L CA 52.700 -76 L CB 43.570 -76 L CG 27.190 -76 L CD1 27.870 -76 L HD1 0.860 -76 L CD2 22.440 -76 L HD2 0.520 -76 L C 176.700 -77 A N 126.450 -77 A H 9.020 -77 A CA 51.120 -77 A CB 18.980 -77 A C 176.440 -78 E N 121.370 -78 E H 8.190 -78 E CA 56.430 -78 E CB 29.440 -78 E C 176.760 -79 I N 123.230 -79 I H 8.170 -79 I CA 59.760 -79 I CB 39.120 -79 I CG1 26.160 -79 I CD1 12.990 -79 I HD1 0.170 -79 I CG2 18.250 -79 I HG2 0.650 -79 I C 175.670 -80 T N 113.180 -80 T H 8.730 -80 T CA 57.920 -80 T CB 69.350 -81 P CA 62.460 -81 P CB 31.700 -81 P C 177.530 -82 D N 124.080 -82 D H 9.060 -82 D CA 53.630 -82 D CB 41.610 -83 K CA 59.890 -83 K CB 31.750 -83 K C 177.680 -84 A N 119.870 -84 A H 8.190 -84 A CA 54.890 -84 A CB 17.570 -84 A C 180.340 -85 F N 118.990 -85 F H 7.920 -85 F CA 62.390 -85 F CB 39.150 -85 F C 178.310 -86 Q N 117.610 -86 Q H 8.490 -86 Q CA 59.790 -86 Q CB 28.320 -86 Q C 180.060 -87 D N 117.340 -87 D H 8.060 -87 D CA 56.190 -87 D CB 40.960 -87 D C 176.520 -88 K N 117.630 -88 K H 7.790 -88 K CA 58.250 -88 K CB 32.000 -88 K C 176.790 -89 L N 120.490 -89 L H 7.650 -89 L CA 53.580 -89 L CB 42.650 -89 L CG 28.760 -89 L CD1 26.770 -89 L C 176.470 -89 L HD1 0.550 -89 L CD2 25.900 -89 L HD2 0.500 -90 Y N 117.470 -90 Y H 7.720 -90 Y CA 59.140 -90 Y CB 39.060 -91 P CA 66.880 -91 P CB 31.500 -91 P C 179.560 -92 F N 113.160 -92 F H 8.010 -92 F CA 59.370 -92 F CB 36.780 -92 F C 176.380 -93 T N 111.510 -93 T H 7.100 -93 T CA 64.810 -93 T CB 67.180 -93 T C 176.430 -94 W N 120.280 -94 W H 6.660 -94 W CA 58.620 -94 W CB 29.460 -94 W C 178.320 -95 D N 115.980 -95 D H 7.250 -95 D CA 57.330 -95 D CB 39.990 -95 D C 178.430 -96 A N 119.060 -96 A H 7.000 -96 A CA 53.760 -96 A CB 17.840 -96 A C 176.870 -97 V N 106.510 -97 V H 6.970 -97 V CA 59.810 -97 V CB 30.940 -97 V CG2 20.150 -97 V HG2 1.350 -97 V CG1 22.870 -97 V HG1 0.580 -97 V C 172.680 -98 R N 121.740 -98 R H 7.040 -98 R CA 54.950 -98 R CB 31.620 -98 R C 176.620 -99 Y N 127.220 -99 Y H 9.690 -99 Y CA 58.420 -99 Y CB 41.900 -100 N CA 53.930 -100 N CB 37.210 -100 N C 175.340 -101 G N 102.660 -101 G H 8.590 -101 G CA 45.640 -101 G C 173.960 -102 K N 121.650 -102 K H 7.760 -102 K CA 54.690 -102 K CB 34.740 -102 K C 175.250 -103 L N 123.830 -103 L H 8.950 -103 L CA 55.260 -103 L CB 42.280 -103 L CG 26.630 -103 L CD1 25.480 -103 L HD1 0.520 -103 L CD2 24.900 -103 L HD2 0.990 -103 L C 178.480 -104 I N 113.170 -104 I H 8.810 -104 I CA 59.770 -104 I CB 39.180 -104 I CG1 27.340 -104 I CD1 15.320 -104 I HD1 0.860 -104 I CG2 20.300 -104 I HG2 0.870 -104 I C 175.510 -105 A N 117.680 -105 A H 7.670 -105 A CA 52.150 -105 A CB 22.060 -105 A C 173.730 -106 Y N 114.190 -106 Y H 8.960 -106 Y CA 56.060 -106 Y CB 40.020 -107 P CA 62.430 -107 P CB 32.860 -107 P C 174.580 -108 I N 115.870 -108 I H 8.500 -108 I CA 61.000 -108 I CB 37.750 -108 I CG1 25.940 -108 I CD1 10.720 -108 I HD1 0.650 -108 I CG2 16.560 -108 I HG2 0.840 -108 I C 176.560 -109 A N 118.770 -109 A H 7.870 -109 A CA 50.750 -109 A CB 23.270 -109 A C 174.700 -110 V N 121.400 -110 V H 8.760 -110 V CA 62.030 -110 V CB 34.530 -110 V CG2 21.410 -110 V HG2 0.510 -110 V CG1 21.840 -110 V HG1 0.750 -110 V C 173.740 -111 E N 123.950 -111 E H 9.560 -111 E CA 55.040 -111 E CB 33.180 -111 E C 173.870 -112 A N 117.920 -112 A H 6.380 -112 A CA 50.950 -112 A CB 22.140 -112 A C 176.510 -113 L N 123.430 -113 L H 8.420 -113 L CA 55.210 -113 L CB 43.450 -113 L CG 25.730 -113 L CD1 27.520 -113 L HD1 0.710 -113 L CD2 24.290 -113 L HD2 0.850 -113 L C 173.550 -114 S N 108.450 -114 S H 7.460 -114 S CA 57.220 -114 S CB 67.360 -114 S C 171.950 -115 L N 122.550 -115 L H 7.280 -115 L CA 54.480 -115 L CB 43.740 -115 L CG 27.300 -115 L CD1 23.500 -115 L HD1 0.680 -115 L CD2 25.270 -115 L HD2 0.590 -115 L C 174.190 -116 I N 130.020 -116 I H 8.640 -116 I CA 60.140 -116 I CB 38.220 -116 I CG1 27.050 -116 I CD1 14.390 -116 I HD1 0.460 -116 I CG2 17.980 -116 I HG2 0.450 -116 I C 174.580 -117 Y N 122.190 -117 Y H 9.060 -117 Y CA 54.670 -117 Y CB 42.290 -117 Y C 172.900 -118 N N 121.600 -118 N H 9.300 -118 N CA 52.230 -118 N CB 37.790 -118 N C 175.720 -119 K N 125.920 -119 K H 8.790 -119 K CA 58.780 -119 K CB 32.620 -119 K C 177.630 -120 D N 116.070 -120 D H 8.150 -120 D CA 56.440 -120 D CB 40.470 -120 D C 177.590 -121 L N 118.230 -121 L H 7.110 -121 L CA 55.500 -121 L CB 44.090 -121 L CG 26.740 -121 L CD1 25.390 -121 L HD1 0.670 -121 L CD2 23.460 -121 L HD2 0.780 -121 L C 176.680 -122 L N 120.310 -122 L H 8.320 -122 L CA 51.790 -122 L CB 44.070 -122 L CG 26.720 -122 L CD1 26.280 -122 L HD1 0.940 -122 L CD2 27.440 -122 L HD2 0.940 -123 P CA 62.460 -123 P CB 31.700 -123 P C 177.530 -124 N N 124.080 -124 N H 9.060 -124 N CA 53.630 -124 N CB 41.610 -126 P CA 62.440 -126 P CB 31.240 -126 P C 176.050 -127 K N 118.930 -127 K H 8.120 -127 K CA 56.630 -127 K CB 33.230 -127 K C 177.360 -128 T N 109.140 -128 T H 7.860 -128 T CA 60.130 -128 T CB 71.900 -128 T C 174.550 -129 W N 124.270 -129 W H 10.150 -129 W CA 61.060 -129 W CB 28.610 -129 W C 179.860 -130 E N 118.450 -130 E H 10.570 -130 E CA 61.820 -130 E CB 28.220 -130 E C 178.580 -131 E N 117.100 -131 E H 7.590 -131 E CA 57.220 -131 E CB 31.300 -131 E C 176.940 -132 I N 122.010 -132 I H 8.190 -132 I CA 66.990 -132 I CB 34.110 -132 I CG1 30.250 -132 I CD1 13.070 -132 I HD1 0.560 -132 I CG2 16.780 -132 I HG2 0.790 -133 P CA 67.140 -133 P CB 30.520 -133 P C 177.660 -134 A N 118.530 -134 A H 7.800 -134 A CA 55.280 -134 A CB 17.960 -134 A C 181.200 -135 L N 120.470 -135 L H 7.600 -135 L CA 57.480 -135 L CB 42.020 -135 L CG 26.900 -135 L CD1 24.700 -135 L HD1 0.890 -135 L CD2 24.910 -135 L HD2 0.890 -135 L C 179.210 -136 D N 118.990 -136 D H 8.820 -136 D CA 59.080 -136 D CB 41.930 -136 D C 177.330 -137 K N 117.730 -137 K H 8.030 -137 K CA 60.430 -137 K CB 32.060 -137 K C 179.790 -138 E N 119.020 -138 E H 7.470 -138 E CA 59.290 -138 E CB 29.450 -138 E C 179.710 -139 L N 121.660 -139 L H 8.400 -139 L CA 58.040 -139 L CB 40.410 -139 L CG 27.900 -139 L CD1 26.580 -139 L HD1 0.790 -139 L CD2 23.670 -139 L HD2 0.850 -139 L C 180.610 -140 K N 124.550 -140 K H 9.250 -140 K CA 58.950 -140 K CB 31.930 -140 K C 181.540 -141 A N 122.460 -141 A H 7.250 -141 A CA 54.480 -141 A CB 17.840 -141 A C 178.590 -142 K N 116.230 -142 K H 7.640 -142 K CA 55.090 -142 K CB 32.400 -142 K C 176.710 -143 G N 108.200 -143 G H 7.870 -143 G CA 46.190 -143 G C 174.280 -144 K N 120.340 -144 K H 7.850 -144 K CA 53.410 -144 K CB 35.180 -144 K C 173.780 -145 S N 109.920 -145 S H 7.570 -145 S CA 56.710 -145 S CB 66.500 -145 S C 174.630 -146 A N 123.270 -146 A H 9.570 -146 A CA 55.740 -146 A CB 18.000 -146 A C 175.870 -147 L N 117.280 -147 L H 8.660 -147 L CA 54.480 -147 L CB 45.550 -147 L CG 28.090 -147 L CD1 23.160 -147 L HD1 0.690 -147 L CD2 28.270 -147 L HD2 0.940 -147 L C 175.030 -148 M N 122.040 -148 M H 8.180 -148 M CA 55.890 -148 M CB 37.870 -148 M C 174.260 -149 F N 120.540 -149 F H 8.570 -149 F CA 55.820 -149 F CB 41.500 -149 F C 171.540 -150 N N 116.320 -150 N H 8.650 -150 N CA 53.430 -150 N CB 37.300 -150 N C 172.560 -151 L N 123.500 -151 L H 7.300 -151 L CA 54.530 -151 L CB 41.930 -151 L CG 26.440 -151 L CD1 26.910 -151 L HD1 0.750 -151 L CD2 24.290 -151 L HD2 0.150 -151 L C 177.960 -152 Q N 113.480 -152 Q H 7.930 -152 Q CA 55.670 -152 Q CB 28.460 -152 Q C 176.050 -153 E N 114.170 -153 E H 6.450 -153 E CA 51.470 -153 E CB 33.120 -154 P CA 63.710 -154 P CB 32.120 -154 P C 176.870 -155 Y N 118.170 -155 Y H 7.930 -155 Y CA 62.580 -155 Y CB 40.210 -155 Y C 175.820 -156 F N 112.520 -156 F H 8.050 -156 F CA 60.700 -156 F CB 41.610 -156 F C 176.060 -157 T N 106.370 -157 T H 7.580 -157 T CA 63.020 -157 T CB 69.340 -157 T C 175.970 -158 W N 124.570 -158 W H 8.350 -158 W CA 60.790 -158 W CB 28.680 -159 P CA 65.930 -159 P CB 30.100 -159 P C 178.060 -160 L N 111.930 -160 L H 6.410 -160 L CA 56.040 -160 L CB 42.220 -160 L CG 26.270 -160 L CD1 20.230 -160 L HD1 -1.010 -160 L CD2 25.790 -160 L HD2 -0.290 -160 L C 176.730 -161 I N 119.860 -161 I H 6.950 -161 I CA 65.700 -161 I CB 37.450 -161 I CG1 28.570 -161 I CD1 13.810 -161 I HD1 0.760 -161 I CG2 16.700 -161 I HG2 0.480 -161 I C 175.580 -162 A N 115.580 -162 A H 7.980 -162 A CA 52.320 -162 A CB 18.430 -162 A C 179.570 -163 A N 121.170 -163 A H 6.640 -163 A CA 56.390 -163 A CB 19.730 -163 A C 178.220 -164 D N 115.370 -164 D H 9.550 -164 D CA 53.450 -164 D CB 42.430 -164 D C 176.590 -165 G N 104.080 -165 G H 7.470 -165 G CA 45.810 -165 G C 175.650 -166 G N 108.500 -166 G H 7.390 -166 G CA 45.460 -166 G C 172.130 -167 Y N 115.940 -167 Y H 8.260 -167 Y CA 57.660 -167 Y CB 39.170 -167 Y C 173.360 -168 A N 124.710 -168 A H 10.480 -168 A CA 53.250 -168 A CB 16.560 -168 A C 173.090 -169 F N 108.450 -169 F H 6.300 -169 F CA 55.700 -169 F CB 42.690 -169 F C 176.670 -170 K N 126.010 -170 K H 8.860 -170 K CA 57.120 -170 K CB 32.480 -170 K C 174.670 -171 Y N 130.210 -171 Y H 8.580 -171 Y CA 56.370 -171 Y CB 39.870 -171 Y C 174.850 -172 E N 127.180 -172 E H 8.220 -172 E CA 55.790 -172 E CB 32.550 -173 N CA 54.200 -173 N CB 37.350 -173 N C 175.390 -174 G N 102.450 -174 G H 7.450 -174 G CA 45.740 -174 G C 173.190 -175 K N 118.980 -175 K H 7.070 -175 K CA 54.620 -175 K CB 35.380 -175 K C 174.680 -176 Y N 120.330 -176 Y H 8.710 -176 Y CA 58.950 -176 Y CB 39.890 -176 Y C 176.230 -177 D N 124.300 -177 D H 9.000 -177 D CA 52.940 -177 D CB 41.350 -177 D C 177.440 -178 I N 117.390 -178 I H 7.710 -178 I CA 63.640 -178 I CB 36.890 -178 I CG1 25.590 -178 I CD1 14.590 -178 I HD1 0.860 -178 I CG2 18.200 -178 I HG2 0.620 -178 I C 175.790 -179 K N 116.520 -179 K H 8.280 -179 K CA 54.780 -179 K CB 32.010 -179 K C 176.460 -180 D N 123.680 -180 D H 7.750 -180 D CA 53.400 -180 D CB 41.000 -180 D C 173.010 -181 V N 123.250 -181 V H 7.460 -181 V CA 59.380 -181 V CB 35.160 -181 V CG2 23.250 -181 V HG2 0.700 -181 V CG1 22.260 -181 V HG1 0.820 -181 V C 176.850 -182 G N 121.140 -182 G H 7.060 -182 G CA 46.490 -182 G C 174.160 -183 V N 114.420 -183 V H 6.700 -183 V CA 63.430 -183 V CB 32.990 -183 V CG2 23.070 -183 V HG2 0.840 -183 V CG1 23.080 -183 V HG1 0.880 -183 V C 173.230 -184 D N 115.250 -184 D H 7.830 -184 D CA 51.680 -184 D CB 39.870 -184 D C 176.200 -185 N N 116.690 -185 N H 6.890 -185 N CA 51.700 -185 N CB 39.440 -186 A CA 55.550 -186 A CB 18.260 -186 A C 180.440 -187 G N 109.810 -187 G H 8.360 -187 G CA 47.380 -187 G C 175.970 -188 A N 128.090 -188 A H 8.050 -188 A CA 53.980 -188 A CB 18.370 -188 A C 180.760 -189 K N 115.630 -189 K H 7.970 -189 K CA 59.720 -189 K CB 31.900 -189 K C 180.280 -190 A N 125.090 -190 A H 8.210 -190 A CA 55.780 -190 A CB 17.900 -190 A C 181.260 -191 G N 107.970 -191 G H 8.210 -191 G CA 47.930 -191 G C 174.970 -192 L N 121.620 -192 L H 8.650 -192 L CA 57.290 -192 L CB 40.200 -192 L CG 26.970 -192 L CD1 24.920 -192 L HD1 1.080 -192 L CD2 25.960 -192 L HD2 0.850 -192 L C 178.350 -193 T N 116.850 -193 T H 8.530 -193 T CA 68.110 -193 T CB 68.680 -193 T C 175.180 -194 F N 122.480 -194 F H 7.640 -194 F CA 62.390 -194 F CB 39.210 -194 F C 177.410 -195 L N 119.960 -195 L H 7.710 -195 L CA 58.720 -195 L CB 41.310 -195 L CG 27.160 -195 L CD1 24.370 -195 L HD1 0.900 -195 L CD2 25.890 -195 L HD2 0.850 -195 L C 178.090 -196 V N 117.940 -196 V H 8.580 -196 V CA 67.330 -196 V CB 31.210 -196 V CG2 24.060 -196 V HG2 0.860 -196 V CG1 22.320 -196 V C 178.410 -196 V HG1 0.970 -197 D N 123.350 -197 D H 8.570 -197 D CA 58.070 -197 D CB 39.940 -197 D C 179.320 -198 L N 120.620 -198 L H 7.880 -198 L CA 58.570 -198 L CB 42.110 -198 L CG 26.060 -198 L CD1 26.270 -198 L HD1 1.020 -198 L CD2 24.060 -198 L HD2 0.810 -198 L C 179.070 -199 I N 120.410 -199 I H 7.430 -199 I CA 63.350 -199 I CB 38.320 -199 I CG1 28.630 -199 I CD1 14.900 -199 I HD1 0.750 -199 I CG2 17.700 -199 I HG2 0.990 -199 I C 181.050 -200 K N 124.910 -200 K H 9.380 -200 K CA 59.950 -200 K CB 32.160 -200 K C 178.770 -201 N N 114.350 -201 N H 7.990 -201 N CA 53.650 -201 N CB 38.730 -201 N C 173.200 -202 K N 111.870 -202 K H 7.920 -202 K CA 57.580 -202 K CB 27.370 -202 K C 175.750 -203 H N 116.660 -203 H H 8.350 -203 H CA 57.290 -203 H CB 28.570 -203 H C 175.570 -204 M N 114.520 -204 M H 7.460 -204 M CA 54.690 -204 M CB 37.430 -204 M C 173.170 -205 N N 119.010 -205 N H 8.690 -205 N CA 52.210 -205 N CB 40.290 -205 N C 176.130 -206 A N 125.410 -206 A H 9.060 -206 A CA 54.710 -206 A CB 18.310 -206 A C 176.340 -207 D N 113.230 -207 D H 8.160 -207 D CA 53.780 -207 D CB 39.950 -207 D C 176.470 -208 T N 116.930 -208 T H 7.320 -208 T CA 66.770 -208 T CB 69.110 -208 T C 173.250 -209 D N 131.200 -209 D H 6.980 -209 D CA 51.910 -209 D CB 42.150 -209 D C 175.800 -210 Y N 117.820 -210 Y H 7.840 -210 Y CA 63.410 -210 Y CB 39.120 -210 Y C 178.370 -211 S N 115.090 -211 S H 8.190 -211 S CA 61.910 -211 S CB 62.870 -211 S C 177.510 -212 I N 124.880 -212 I H 8.970 -212 I CA 64.990 -212 I CB 38.650 -212 I CG1 28.760 -212 I CD1 13.770 -212 I HD1 0.870 -212 I CG2 17.520 -212 I HG2 0.950 -212 I C 178.900 -213 A N 121.090 -213 A H 7.610 -213 A CA 55.460 -213 A CB 17.100 -213 A C 177.840 -214 E N 117.790 -214 E H 7.860 -214 E CA 59.020 -214 E CB 29.930 -215 A N 120.130 -215 A H 7.780 -215 A CA 54.790 -215 A CB 17.870 -216 A N 118.050 -216 A H 7.810 -216 A CA 55.060 -216 A CB 19.800 -216 A C 180.640 -217 F N 119.840 -217 F H 8.320 -217 F CA 62.910 -217 F CB 38.160 -218 N CA 55.580 -218 N C 176.730 -219 K N 117.150 -219 K H 7.710 -219 K CA 56.150 -219 K CB 32.890 -219 K C 177.700 -220 G N 109.120 -220 G H 7.710 -220 G CA 46.180 -220 G C 175.130 -221 E N 116.830 -221 E H 8.350 -221 E CA 57.460 -221 E CB 30.490 -221 E C 175.770 -222 T N 110.950 -222 T H 6.840 -222 T CA 58.100 -222 T CB 70.560 -222 T C 172.720 -223 A N 127.730 -223 A H 8.670 -223 A CA 54.690 -223 A CB 20.440 -223 A C 176.430 -224 M N 114.700 -224 M H 8.060 -224 M CA 54.660 -224 M CB 40.190 -224 M C 173.930 -225 T N 113.720 -225 T H 9.140 -225 T CA 59.640 -225 T CB 70.990 -225 T C 171.370 -226 I N 123.010 -226 I H 7.140 -226 I CA 60.380 -226 I CB 40.480 -226 I CG1 27.550 -226 I CD1 12.480 -226 I HD1 0.070 -226 I CG2 18.240 -226 I HG2 0.840 -226 I C 174.710 -227 N N 122.190 -227 N H 8.420 -227 N CA 52.500 -227 N CB 42.850 -227 N C 175.500 -228 G N 111.120 -228 G H 8.240 -228 G CA 42.440 -232 W HE1 10.490 -242 Y N 122.140 -242 Y H 7.860 -242 Y CA 54.820 -242 Y CB 41.600 -242 Y C 174.400 -243 G N 107.870 -243 G H 8.500 -243 G CA 43.060 -243 G C 171.130 -244 V N 121.150 -244 V H 8.210 -244 V CA 61.560 -244 V CB 34.670 -244 V CG2 22.210 -244 V HG2 0.620 -244 V CG1 22.670 -244 V HG1 1.070 -244 V C 174.820 -245 T N 119.990 -245 T H 9.470 -245 T CA 59.050 -245 T CB 71.560 -245 T C 174.180 -246 V N 123.860 -246 V H 8.130 -246 V CA 62.430 -246 V CB 32.570 -246 V CG2 22.260 -246 V HG2 0.980 -246 V CG1 21.170 -246 V HG1 0.980 -246 V C 175.080 -247 L N 125.880 -247 L H 8.570 -247 L CA 54.480 -247 L CB 40.400 -247 L CG 28.370 -247 L CD1 26.500 -247 L HD1 0.660 -247 L CD2 24.560 -247 L HD2 0.650 -248 P CA 62.020 -248 P CB 30.360 -248 P C 175.530 -249 T N 112.050 -249 T H 8.790 -249 T CA 61.040 -249 T CB 71.400 -249 T C 174.550 -250 F N 122.300 -250 F H 9.560 -250 F CA 56.870 -250 F CB 41.830 -250 F C 174.630 -251 K N 130.060 -251 K H 10.550 -251 K CA 57.400 -251 K CB 28.290 -251 K C 177.650 -252 G N 103.960 -252 G H 9.010 -252 G CA 45.130 -252 G C 173.860 -253 Q N 122.750 -253 Q H 8.230 -253 Q CA 52.400 -253 Q CB 29.410 -254 P CA 63.330 -254 P CB 31.270 -254 P C 178.560 -255 S N 118.360 -255 S H 7.970 -255 S CA 62.180 -255 S CB 64.930 -255 S C 173.530 -256 K N 123.760 -256 K H 7.650 -256 K CA 53.120 -256 K CB 33.360 -257 P CA 62.320 -257 P CB 31.500 -257 P C 177.130 -258 F N 118.840 -258 F H 9.330 -258 F CA 58.510 -258 F CB 40.140 -258 F C 177.600 -259 V N 122.290 -259 V H 8.750 -259 V CA 62.010 -259 V CB 34.220 -259 V CG2 23.390 -259 V HG2 1.010 -259 V CG1 22.350 -259 V HG1 0.930 -259 V C 176.460 -260 G N 116.420 -260 G H 8.850 -260 G CA 44.920 -260 G C 171.570 -261 V N 129.540 -261 V H 11.030 -261 V CA 60.280 -261 V CB 33.170 -261 V CG2 21.770 -261 V HG2 0.560 -261 V CG1 21.000 -261 V HG1 0.690 -261 V C 179.330 -262 L N 134.670 -262 L H 8.810 -262 L CA 56.650 -262 L CB 41.050 -262 L CG 27.630 -262 L CD1 23.350 -262 L HD1 0.810 -262 L CD2 25.910 -262 L HD2 0.890 -262 L C 175.180 -263 S N 127.020 -263 S H 8.770 -263 S CA 58.830 -263 S CB 66.200 -263 S C 170.670 -264 A N 124.100 -264 A H 9.130 -264 A CA 49.910 -264 A CB 20.910 -264 A C 176.150 -265 G N 111.140 -265 G H 9.410 -265 G CA 42.990 -265 G C 171.080 -266 I N 124.090 -266 I H 10.280 -266 I CA 59.870 -266 I CB 39.650 -266 I CG1 27.810 -266 I CD1 14.490 -266 I HD1 0.930 -266 I CG2 16.480 -266 I HG2 0.810 -266 I C 175.210 -267 N N 126.070 -267 N H 8.180 -267 N CA 53.550 -267 N CB 38.850 -267 N C 177.230 -268 A N 131.430 -268 A H 8.830 -268 A CA 55.330 -268 A CB 17.930 -268 A C 178.390 -269 A N 118.600 -269 A H 8.160 -269 A CA 51.410 -269 A CB 18.600 -269 A C 178.070 -270 S N 114.050 -270 S H 7.530 -270 S CA 56.200 -270 S CB 64.500 -271 P CA 63.660 -271 P CB 31.240 -271 P C 175.970 -272 N N 119.970 -272 N H 8.770 -272 N CA 52.710 -272 N CB 40.540 -272 N C 176.240 -273 K N 119.680 -273 K H 7.820 -273 K CA 61.730 -273 K CB 31.800 -273 K C 178.820 -274 E N 118.680 -274 E H 8.800 -274 E CA 59.990 -274 E CB 28.090 -274 E C 179.710 -275 L N 121.170 -275 L H 7.450 -275 L CA 57.410 -275 L CB 42.210 -275 L CG 26.910 -275 L CD1 26.090 -275 L HD1 0.950 -275 L CD2 23.370 -275 L HD2 0.960 -275 L C 178.390 -276 A N 120.780 -276 A H 8.310 -276 A CA 55.460 -276 A CB 17.880 -276 A C 178.540 -277 K N 118.680 -277 K H 7.810 -277 K CA 60.270 -277 K CB 32.440 -277 K C 177.220 -278 E N 119.250 -278 E H 7.600 -278 E CA 59.710 -278 E CB 29.280 -278 E C 179.230 -279 F N 118.830 -279 F H 8.400 -279 F CA 61.700 -279 F CB 38.480 -279 F C 177.540 -280 L N 120.390 -280 L H 8.340 -280 L CA 58.340 -280 L CB 40.790 -280 L CG 27.600 -280 L CD1 26.450 -280 L HD1 0.670 -280 L CD2 24.090 -280 L HD2 0.720 -280 L C 177.090 -281 E N 113.340 -281 E H 8.400 -281 E CA 59.590 -281 E CB 29.530 -281 E C 177.030 -282 N N 109.340 -282 N H 7.730 -282 N CA 53.130 -282 N CB 39.120 -282 N C 175.200 -283 Y N 116.740 -283 Y H 7.160 -283 Y CA 59.840 -283 Y CB 38.020 -283 Y C 176.240 -284 L N 121.760 -284 L H 8.070 -284 L CA 58.220 -284 L CB 41.110 -284 L CG 27.570 -284 L CD1 24.580 -284 L HD1 0.850 -284 L CD2 27.990 -284 L HD2 1.040 -284 L C 176.910 -285 L N 119.680 -285 L H 7.820 -285 L CA 54.500 -285 L CB 38.480 -285 L CG 28.140 -285 L CD1 26.360 -285 L HD1 1.060 -285 L CD2 24.720 -285 L HD2 1.120 -285 L C 174.930 -286 T N 109.170 -286 T H 8.530 -286 T CA 58.970 -286 T CB 73.580 -286 T C 174.270 -287 D N 122.470 -287 D H 8.510 -287 D CA 58.460 -287 D CB 39.650 -287 D C 177.740 -288 E N 116.050 -288 E H 8.400 -288 E CA 59.340 -288 E CB 29.260 -288 E C 180.070 -289 G N 113.330 -289 G H 8.310 -289 G CA 46.980 -289 G C 175.220 -290 L N 119.910 -290 L H 8.190 -290 L CA 57.350 -290 L CB 41.670 -290 L CG 25.990 -290 L CD1 28.570 -290 L HD1 1.080 -290 L CD2 22.520 -290 L HD2 0.800 -290 L C 178.850 -291 E N 121.370 -291 E H 7.720 -291 E CA 59.490 -291 E CB 29.120 -291 E C 178.140 -292 A N 120.270 -292 A H 7.180 -292 A CA 55.320 -292 A CB 17.670 -292 A C 180.740 -293 V N 116.280 -293 V H 7.250 -293 V CA 67.370 -293 V CB 32.170 -293 V CG2 22.910 -293 V HG2 0.900 -293 V CG1 22.090 -293 V HG1 1.000 -293 V C 177.000 -294 N N 117.830 -294 N H 8.690 -294 N CA 56.290 -294 N CB 41.020 -294 N C 176.330 -295 K N 116.430 -295 K H 8.250 -295 K CA 58.460 -295 K CB 32.140 -295 K C 177.380 -296 D N 119.250 -296 D H 7.270 -296 D CA 56.200 -296 D CB 42.140 -296 D C 176.100 -297 K N 116.320 -297 K H 7.620 -297 K CA 52.680 -297 K CB 34.780 -298 P CA 63.250 -298 P CB 31.710 -298 P C 178.780 -299 L N 122.890 -299 L H 8.600 -299 L CA 55.730 -299 L CB 43.840 -299 L CG 27.150 -299 L CD1 27.350 -299 L HD1 0.910 -299 L CD2 23.630 -299 L HD2 0.810 -299 L C 177.450 -300 G N 104.510 -300 G H 8.120 -300 G CA 44.420 -300 G C 173.820 -301 A N 124.290 -301 A H 7.510 -301 A CA 51.520 -301 A CB 19.450 -301 A C 177.640 -302 V N 110.770 -302 V H 8.150 -302 V CA 59.720 -302 V CB 35.690 -302 V CG2 19.670 -302 V HG2 1.250 -302 V CG1 23.000 -302 V HG1 1.070 -302 V C 173.630 -303 A N 117.550 -303 A H 7.630 -303 A CA 53.140 -303 A CB 19.500 -303 A C 175.720 -304 L N 115.450 -304 L H 6.380 -304 L CA 54.370 -304 L CB 44.080 -304 L CG 27.020 -304 L CD1 24.980 -304 L HD1 0.850 -304 L CD2 27.190 -304 L HD2 0.710 -304 L C 175.460 -305 K N 129.840 -305 K H 8.040 -305 K CA 60.570 -305 K CB 31.780 -305 K C 178.590 -306 S N 112.730 -306 S H 8.720 -306 S CA 61.440 -306 S CB 60.570 -306 S C 177.060 -307 Y N 122.670 -307 Y H 6.630 -307 Y CA 59.170 -307 Y CB 38.640 -307 Y C 177.370 -308 E N 121.800 -308 E H 8.490 -308 E CA 58.050 -308 E CB 25.930 -308 E C 177.730 -309 E N 115.960 -309 E H 7.730 -309 E CA 59.290 -309 E CB 29.040 -309 E C 178.770 -310 E N 117.950 -310 E H 6.870 -310 E CA 57.920 -310 E CB 29.260 -310 E C 179.200 -311 L N 121.410 -311 L H 8.220 -311 L CA 57.210 -311 L CB 41.870 -311 L CG 25.780 -311 L CD1 26.930 -311 L HD1 0.890 -311 L CD2 23.320 -311 L HD2 0.800 -311 L C 179.580 -312 A N 118.410 -312 A H 8.550 -312 A CA 54.060 -312 A CB 17.100 -312 A C 176.640 -313 K N 117.790 -313 K H 7.090 -313 K CA 58.890 -313 K CB 31.890 -313 K C 178.070 -314 D N 121.660 -314 D H 8.290 -314 D CA 50.650 -314 D CB 41.460 -315 P CA 64.520 -315 P CB 32.170 -315 P C 179.120 -316 R N 117.330 -316 R H 8.440 -316 R CA 58.510 -316 R CB 29.450 -316 R C 179.780 -317 I N 123.360 -317 I H 7.530 -317 I CA 64.580 -317 I CB 36.480 -317 I CG1 29.530 -317 I CD1 13.210 -317 I HD1 1.100 -317 I CG2 17.850 -317 I HG2 0.930 -317 I C 177.940 -318 A N 123.020 -318 A H 7.850 -318 A CA 55.880 -318 A CB 17.350 -318 A C 181.260 -319 A N 119.140 -319 A H 8.130 -319 A CA 55.250 -319 A CB 17.980 -319 A C 178.820 -320 T N 115.210 -320 T H 7.330 -320 T CA 68.110 -320 T CB 68.910 -320 T C 175.350 -321 M N 119.770 -321 M H 8.150 -321 M CA 57.140 -321 M CB 31.450 -321 M C 177.330 -322 E N 121.830 -322 E H 8.230 -322 E CA 59.940 -322 E CB 28.920 -322 E C 179.410 -323 N N 115.690 -323 N H 8.280 -323 N CA 56.970 -323 N CB 39.270 -323 N C 176.990 -324 A N 120.120 -324 A H 8.090 -324 A CA 54.480 -324 A CB 17.730 -324 A C 180.170 -325 Q N 116.660 -325 Q H 8.240 -325 Q CA 58.400 -325 Q CB 28.060 -325 Q C 177.720 -326 K N 118.180 -326 K H 7.050 -326 K CA 56.190 -326 K CB 32.750 -326 K C 176.120 -327 G N 106.820 -327 G H 7.240 -327 G CA 44.700 -327 G C 172.540 -328 E N 122.180 -328 E H 8.520 -328 E CA 54.000 -328 E CB 32.910 -328 E C 176.680 -329 I N 128.340 -329 I H 9.160 -329 I CA 62.350 -329 I CB 37.810 -329 I CG1 27.530 -329 I CD1 13.010 -329 I HD1 0.820 -329 I CG2 17.410 -329 I HG2 0.810 -329 I C 178.150 -330 M N 125.400 -330 M H 8.480 -330 M CA 56.570 -330 M CB 34.440 -331 P CA 63.630 -331 P CB 31.250 -331 P C 175.380 -332 N N 118.610 -332 N H 7.590 -332 N CA 51.600 -332 N CB 38.470 -332 N C 175.580 -333 I N 108.960 -333 I H 6.370 -333 I CA 59.620 -333 I CB 36.690 -333 I CG1 25.280 -333 I CD1 12.940 -333 I HD1 -0.150 -333 I CG2 19.700 -333 I HG2 1.150 -334 P CA 65.480 -334 P CB 31.370 -334 P C 178.710 -335 Q N 116.920 -335 Q H 8.350 -335 Q CA 59.460 -335 Q CB 26.510 -335 Q C 177.010 -336 M N 118.830 -336 M H 7.830 -336 M CA 56.090 -336 M CB 30.350 -337 S C 177.190 -338 A N 123.390 -338 A H 7.340 -338 A CA 54.680 -338 A CB 18.630 -338 A C 179.950 -339 F N 119.300 -339 F H 7.510 -339 F CA 61.830 -339 F CB 38.990 -339 F C 176.530 -340 W N 118.480 -340 W H 8.770 -340 W CA 60.050 -340 W CB 30.390 -340 W C 178.990 -341 Y N 115.080 -341 Y H 7.430 -341 Y CA 61.460 -341 Y CB 38.470 -341 Y C 178.570 -342 A N 122.310 -342 A H 8.420 -342 A CA 54.940 -342 A CB 19.150 -342 A C 180.810 -343 V N 118.880 -343 V H 8.660 -343 V CA 67.050 -343 V CB 31.130 -343 V CG2 23.920 -343 V HG2 0.140 -343 V CG1 21.930 -343 V HG1 0.860 -343 V C 177.040 -344 R N 121.240 -344 R H 8.110 -344 R CA 60.330 -344 R CB 29.980 -344 R C 178.430 -345 T N 114.050 -345 T H 7.520 -345 T CA 66.520 -345 T CB 69.290 -345 T C 175.050 -346 A N 123.300 -346 A H 7.790 -346 A CA 55.520 -346 A CB 18.710 -346 A C 179.140 -347 V N 116.360 -347 V H 8.140 -347 V CA 67.580 -347 V CB 31.500 -347 V CG2 23.000 -347 V HG2 1.050 -347 V CG1 21.180 -347 V HG1 0.930 -347 V C 177.960 -348 I N 118.780 -348 I H 7.760 -348 I CA 64.940 -348 I CB 37.470 -348 I CG1 29.290 -348 I CD1 13.740 -348 I HD1 0.870 -348 I CG2 16.900 -348 I HG2 0.910 -348 I C 180.240 -349 N N 121.510 -349 N H 8.810 -349 N CA 55.920 -349 N CB 37.210 -349 N C 177.980 -350 A N 123.150 -350 A H 8.500 -350 A CA 54.040 -350 A CB 17.950 -350 A C 181.070 -351 A N 121.460 -351 A H 9.140 -351 A CA 55.590 -351 A CB 18.000 -351 A C 178.250 -352 S N 108.350 -352 S H 7.880 -352 S CA 58.950 -352 S CB 64.410 -352 S C 175.670 -353 G N 110.220 -353 G H 7.610 -353 G CA 45.800 -353 G C 174.500 -354 R N 121.480 -354 R H 8.210 -354 R CA 58.510 -354 R CB 30.790 -354 R C 176.770 -355 Q N 114.030 -355 Q H 7.320 -355 Q CA 54.290 -355 Q CB 36.380 -355 Q C 176.030 -356 T N 112.170 -356 T H 8.550 -356 T CA 61.440 -356 T CB 70.570 -356 T C 174.900 -357 V N 121.760 -357 V H 8.710 -357 V CA 67.960 -357 V CB 31.670 -357 V CG2 24.080 -357 V HG2 1.050 -357 V CG1 21.980 -357 V HG1 0.990 -357 V C 177.100 -358 D N 115.580 -358 D H 8.100 -358 D CA 57.700 -358 D CB 40.950 -358 D C 178.860 -359 E N 119.060 -359 E H 7.590 -359 E CA 58.860 -359 E CB 30.180 -359 E C 178.560 -360 A N 121.920 -360 A H 8.680 -360 A CA 54.880 -360 A CB 18.340 -360 A C 181.470 -361 L N 116.610 -361 L H 8.060 -361 L CA 57.500 -361 L CB 39.860 -361 L CG 26.670 -361 L CD1 25.890 -361 L HD1 0.900 -361 L CD2 20.260 -361 L HD2 0.720 -361 L C 178.860 -362 K N 121.950 -362 K H 7.680 -362 K CA 59.800 -362 K CB 31.560 -362 K C 179.840 -363 D N 120.500 -363 D H 8.130 -363 D CA 57.310 -363 D CB 40.490 -363 D C 178.850 -364 A N 121.690 -364 A H 7.730 -364 A CA 55.320 -364 A CB 17.800 -364 A C 178.360 -365 Q N 118.580 -365 Q H 8.230 -365 Q CA 60.400 -365 Q CB 27.390 -365 Q C 179.230 -366 T N 115.670 -366 T H 8.140 -366 T CA 66.180 -366 T CB 69.020 -366 T C 175.910 -367 R N 120.510 -367 R H 7.950 -367 R CA 58.900 -367 R CB 29.870 -367 R C 178.670 -368 I N 117.760 -368 I H 7.990 -368 I CA 64.940 -368 I CB 38.740 -368 I CG1 29.020 -368 I CD1 15.940 -368 I HD1 0.680 -368 I CG2 19.970 -368 I HG2 1.020 -368 I C 177.120 -369 T N 107.530 -369 T H 7.630 -369 T CA 62.550 -369 T CB 70.420 -369 T C 174.260 -370 K N 128.660 -370 K H 7.390 -370 K CA 58.940 -370 K CB 32.560 - -S2 -1 0.366813636044 K -2 0.380274448132 T -3 0.450610434631 E -4 0.558609938673 E -5 0.716983202647 G -6 0.838232055078 K -7 0.867611977014 L -8 0.87782762775 V -9 0.88844962191 I -10 0.901695775539 W -11 0.893143864173 I -12 0.840720604186 N -13 0.807404789528 G -14 0.804952012214 D -15 0.838481180114 K -16 0.866925991297 G -17 0.87673480529 Y -18 0.887150963365 N -19 0.889739182585 G -20 0.898546624434 L -21 0.909152905681 A -22 0.917673899481 E -23 0.913925270723 V -24 0.90221902063 G -25 0.900478432466 K -26 0.905771474573 K -27 0.911720541007 F -28 0.91501754458 E -29 0.908142199042 K -30 0.894374086723 D -31 0.868665911714 T -32 0.842641951433 G -33 0.830774000678 I -34 0.809440963203 K -35 0.8076076959 V -36 0.816100823787 T -37 0.839331049472 V -38 0.846687076318 E -39 0.831147150733 H -40 0.824581080611 P -41 0.841536232538 D -42 0.873283146762 K -43 0.902136207931 L -44 0.905180164116 E -45 0.90790663191 E -46 0.912128875777 K -47 0.922593252212 F -48 0.910078655998 P -49 0.899393116731 Q -50 0.872709018952 V -51 0.844615558097 A -52 0.768177771742 A -53 0.731616654978 T -54 0.719539016443 G -55 0.764421358363 D -56 0.81271561118 G -57 0.864309413084 P -58 0.905556249583 D -59 0.9181492358 I -60 0.909357611934 I -61 0.887040266507 F -62 0.884493418713 W -63 0.896121783458 A -64 0.916753825943 H -65 0.912793027968 D -66 0.89837684469 R -67 0.888644452981 F -68 0.892552318369 G -69 0.901270941369 G -70 0.903796298253 Y -71 0.895014388853 A -72 0.871072935827 Q -73 0.819292042147 S -74 0.794126302759 G -75 0.78304462037 L -76 0.796083382436 L -77 0.759108917573 A -78 0.726420284934 E -79 0.718990905304 I -80 0.755350523745 T -81 0.804244089286 P -82 0.844080997298 D -83 0.877380456921 K -84 0.903039096012 A -85 0.915289520676 F -86 0.911885862655 Q -87 0.880248033374 D -88 0.843473816413 K -89 0.834443452935 L -90 0.851019521525 Y -91 0.882389650356 P -92 0.887549499847 F -93 0.901791628832 T -94 0.903827830918 W -95 0.918990309875 D -96 0.904741622896 A -97 0.897831725293 V -98 0.860504936504 R -99 0.822326177945 Y -100 0.789423463209 N -101 0.766475082347 G -102 0.772295650358 K -103 0.787791375798 L -104 0.827933073254 I -105 0.859466521173 A -106 0.86362105314 Y -107 0.867389883909 P -108 0.865181118406 I -109 0.884496784535 A -110 0.889776114174 V -111 0.894407399871 E -112 0.896073015385 A -113 0.895750883583 L -114 0.89577422235 S -115 0.895762439702 L -116 0.891288734791 I -117 0.888100966128 Y -118 0.876904623141 N -119 0.873502521826 K -120 0.865664110728 D -121 0.829785001316 L -122 0.816399702469 L -123 0.81679617888 P -124 0.856506667426 N -130 0.963251426508 E -162 0.814056967174 A -165 0.814685615953 G -215 0.880774058324 A -246 0.649733810712 V -252 0.630516556676 G -262 0.880586928431 L -278 0.933732588337 E -309 0.923849376963 E -313 0.889934826964 K -338 0.872627982331 A -351 0.846345783365 A -354 0.714576656404 R -356 0.583223041481 T - -pH -7.20 diff --git a/train_model/shifts/R037_bmr4378.tab b/train_model/shifts/R037_bmr4378.tab deleted file mode 100644 index 706d860..0000000 --- a/train_model/shifts/R037_bmr4378.tab +++ /dev/null @@ -1,1776 +0,0 @@ -DATA SEQUENCE SKLKPEVVEELTRKTYFTEKEVQQWYKGFIKDCPSGQLDAAGFQKIYKQFFPFGDPTKFATFVFNVFDENKDGRIEFSEFIQALSVTSRGTLDEKLRWAFKLYDLDNDGYITRNEMLDIVDAIYQMVGNTVELPEEENTPEKRVDRIFAMMDKNADGKLTLQEFQEGSKADPSIVQALSLYDGLV - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -6 S C 176.780 -6 S HA 4.560 -6 S CA 56.450 -6 S CB 63.130 -6 S H 8.440 -6 S N 117.750 -6 S HB3 4.670 -7 K H 8.200 -7 K CA 55.540 -7 K N 121.820 -7 K C 176.200 -7 K HA 4.680 -7 K CB 33.950 -7 K HG3 1.590 -7 K HB2 1.900 -7 K HB3 2.010 -8 L H 8.510 -8 L N 123.970 -8 L HA 4.270 -8 L CA 53.980 -8 L CB 42.670 -8 L HB3 1.270 -8 L HB2 1.120 -8 L HG 0.920 -8 L HD1 0.600 -8 L HD2 0.490 -8 L CD1 23.490 -8 L CD2 24.810 -8 L CG 25.920 -8 L C 177.210 -9 K H 8.430 -9 K N 124.330 -9 K HA 4.620 -9 K CA 54.960 -9 K HB3 1.880 -9 K CB 31.640 -9 K HG3 1.280 -9 K C 175.760 -9 K HB2 2.320 -10 P HB3 2.590 -10 P HA 4.350 -10 P CA 65.650 -10 P HB2 2.430 -10 P HG3 2.260 -10 P HG2 2.190 -10 P HD3 3.690 -10 P CD 50.220 -10 P HD2 4.060 -10 P CB 31.940 -10 P CG 27.140 -10 P C 178.810 -11 E H 10.060 -11 E N 117.270 -11 E HA 4.390 -11 E HB3 2.270 -11 E CA 59.430 -11 E CB 28.640 -11 E HG3 2.560 -11 E CG 36.110 -11 E C 179.280 -12 V H 7.540 -12 V HA 4.120 -12 V N 121.940 -12 V HB 2.410 -12 V HG2 1.260 -12 V CA 65.020 -12 V CB 31.210 -12 V HG1 1.200 -12 V CG2 22.350 -12 V CG1 21.280 -12 V C 177.750 -13 V H 7.810 -13 V N 120.110 -13 V HA 3.640 -13 V HB 2.410 -13 V CA 67.060 -13 V CB 31.220 -13 V HG1 1.180 -13 V HG2 1.100 -13 V CG1 21.750 -13 V CG2 23.510 -13 V C 178.240 -14 E H 8.390 -14 E N 118.820 -14 E HA 4.210 -14 E HB3 2.260 -14 E CA 59.430 -14 E C 178.850 -14 E CB 29.300 -14 E HG3 2.580 -15 E H 7.610 -15 E CA 59.220 -15 E N 119.370 -15 E HA 4.240 -15 E HB2 2.380 -15 E HG3 2.480 -15 E CB 29.260 -15 E CG 35.930 -15 E C 178.930 -15 E HG2 2.230 -16 L H 8.520 -16 L HA 4.330 -16 L N 117.560 -16 L HB3 2.250 -16 L CA 57.830 -16 L CB 41.850 -16 L HD1 0.960 -16 L HG 1.120 -16 L HD2 1.030 -16 L CG 26.450 -16 L CD1 20.110 -16 L CD2 21.770 -16 L C 180.400 -17 T H 8.710 -17 T HA 4.380 -17 T N 114.100 -17 T CA 65.060 -17 T HB 4.570 -17 T CB 69.100 -17 T HG2 1.480 -17 T CG2 21.370 -17 T C 175.050 -18 R H 7.580 -18 R N 119.140 -18 R CA 57.960 -18 R HA 4.510 -18 R HB2 2.190 -18 R CB 30.280 -18 R HG2 1.880 -18 R CG 27.550 -18 R HG3 2.000 -18 R HD2 3.410 -18 R CD 43.310 -18 R HB3 2.130 -18 R C 178.280 -19 K H 7.680 -19 K HA 4.540 -19 K N 115.850 -19 K HB3 1.950 -19 K HB2 2.130 -19 K CA 56.330 -19 K CB 34.240 -19 K HE3 3.390 -19 K CE 43.260 -19 K HG3 1.760 -19 K CG 26.870 -19 K C 175.700 -20 T H 7.510 -20 T HA 4.810 -20 T N 108.830 -20 T CA 59.890 -20 T HB 4.330 -20 T CB 72.710 -20 T HG2 1.360 -20 T CG2 20.800 -20 T C 173.090 -21 Y H 7.710 -21 Y CA 57.340 -21 Y N 114.280 -21 Y HA 4.320 -21 Y HB3 1.970 -21 Y HB2 3.490 -21 Y C 175.820 -21 Y CB 38.540 -21 Y HD1 7.110 -21 Y HE1 6.750 -21 Y CD1 132.030 -21 Y HE2 6.930 -21 Y CE1 116.900 -22 F H 7.860 -22 F N 119.250 -22 F HA 5.310 -22 F HB2 3.140 -22 F CA 56.940 -22 F HB3 3.600 -22 F CB 41.840 -22 F C 176.200 -22 F HD1 7.440 -22 F CD1 130.450 -23 T H 9.500 -23 T HA 4.730 -23 T N 111.970 -23 T CA 60.460 -23 T CB 71.480 -23 T HG2 1.620 -23 T CG2 21.410 -23 T HB 4.980 -23 T C 175.750 -24 E H 9.320 -24 E N 120.910 -24 E CA 60.320 -24 E HA 3.930 -24 E HB3 2.320 -24 E CB 28.820 -24 E HG3 2.560 -24 E CG 35.860 -24 E HB2 2.250 -24 E C 178.340 -24 E HG2 2.420 -25 K H 8.210 -25 K CA 59.110 -25 K N 117.590 -25 K HA 4.220 -25 K HD2 1.150 -25 K HB3 2.060 -25 K HB2 1.940 -25 K HG2 1.770 -25 K CB 32.320 -25 K CG 25.050 -25 K HG3 1.620 -25 K HD3 1.490 -25 K CD 29.210 -25 K HE3 2.950 -25 K CE 41.650 -25 K C 179.820 -26 E H 7.760 -26 E HA 4.210 -26 E N 119.290 -26 E HG2 2.980 -26 E CA 59.130 -26 E HB2 2.520 -26 E HG3 2.740 -26 E C 179.000 -26 E CB 30.120 -27 V CA 68.070 -27 V H 9.070 -27 V N 119.610 -27 V HA 3.790 -27 V CB 31.350 -27 V HB 2.540 -27 V HG1 1.270 -27 V HG2 1.220 -27 V CG1 23.530 -27 V CG2 23.140 -27 V C 178.030 -28 Q CA 59.300 -28 Q H 8.130 -28 Q N 116.050 -28 Q HA 4.390 -28 Q HB3 2.440 -28 Q HG2 2.830 -28 Q CG 33.200 -28 Q HG3 2.620 -28 Q HB2 2.390 -28 Q C 178.980 -29 Q H 8.260 -29 Q N 120.940 -29 Q HA 4.230 -29 Q HG3 2.380 -29 Q HB2 2.140 -29 Q CA 59.120 -29 Q CB 28.370 -29 Q CG 33.610 -29 Q C 179.780 -30 W HA 4.840 -30 W HB3 3.610 -30 W H 8.860 -30 W CA 60.630 -30 W N 120.640 -30 W HE1 9.110 -30 W NE1 127.690 -30 W HD1 6.560 -30 W CD1 125.660 -30 W CB 29.530 -30 W HB2 3.570 -30 W C 179.130 -30 W HZ2 7.470 -30 W HE3 8.050 -31 Y H 8.860 -31 Y CA 62.060 -31 Y N 120.900 -31 Y HA 3.910 -31 Y CB 37.580 -31 Y HB3 3.040 -31 Y HB2 2.770 -31 Y C 176.220 -31 Y HD1 7.270 -31 Y HE1 6.150 -31 Y CD1 130.410 -32 K H 7.900 -32 K N 117.140 -32 K HA 3.950 -32 K HB3 2.120 -32 K CA 59.390 -32 K HB2 1.860 -32 K CB 32.270 -32 K HG3 1.630 -32 K HE3 3.170 -32 K CG 24.140 -32 K C 179.800 -33 G H 7.770 -33 G HA3 4.000 -33 G N 104.420 -33 G CA 47.070 -33 G HA2 4.110 -34 F H 8.710 -34 F HA 4.300 -34 F CA 61.250 -34 F CB 40.710 -34 F HB3 3.360 -34 F HB2 3.290 -34 F C 176.750 -34 F HD1 6.750 -34 F CD1 130.690 -35 I H 8.380 -35 I HA 4.060 -35 I N 115.090 -35 I CA 59.760 -35 I HB 1.540 -35 I HG2 0.830 -35 I CB 37.770 -35 I HG13 1.270 -35 I HG12 1.190 -35 I CG2 18.410 -35 I CG1 27.380 -35 I HD1 0.960 -35 I CD1 12.060 -35 I C 178.260 -36 K H 7.220 -36 K N 121.860 -36 K HA 4.090 -36 K HB3 2.070 -36 K CA 59.030 -36 K HG3 1.550 -36 K C 177.720 -37 D H 7.410 -37 D HA 4.850 -37 D N 116.020 -37 D HB3 2.830 -37 D HB2 2.630 -37 D CA 55.160 -37 D CB 41.580 -37 D C 176.230 -38 C H 8.040 -38 C N 120.070 -38 C HA 4.830 -38 C HB3 2.370 -38 C HB2 2.290 -38 C CA 55.580 -39 P C 178.310 -39 P HD3 3.870 -39 P HD2 3.510 -39 P CD 49.880 -39 P HB3 2.550 -39 P HG3 2.190 -39 P CG 26.940 -39 P HA 4.700 -39 P CA 64.610 -39 P CB 31.470 -39 P HB2 2.150 -40 S H 8.270 -40 S CA 59.140 -40 S N 110.890 -40 S HA 4.930 -40 S HB3 4.410 -40 S C 176.160 -40 S CB 64.440 -41 G H 8.640 -41 G HA3 3.910 -41 G N 110.050 -41 G HA2 4.600 -41 G CA 45.630 -41 G C 172.530 -42 Q H 7.670 -42 Q N 117.740 -42 Q CA 53.900 -42 Q HA 5.090 -42 Q HB2 2.110 -42 Q HB3 1.940 -42 Q HG3 2.400 -42 Q HG2 2.540 -42 Q CG 32.560 -42 Q C 173.500 -43 L CA 55.110 -43 L H 9.060 -43 L HA 4.830 -43 L N 126.290 -43 L HB3 2.320 -43 L CB 44.520 -43 L HD1 1.170 -43 L HB2 2.020 -43 L C 176.340 -43 L HG 2.220 -43 L CG 25.740 -44 D N 123.900 -44 D HA 5.250 -44 D H 8.320 -44 D CA 51.500 -44 D CB 41.620 -44 D HB3 3.460 -44 D HB2 2.920 -44 D C 175.740 -45 A H 8.460 -45 A N 122.220 -45 A HA 3.570 -45 A HB 1.000 -45 A CA 55.830 -45 A CB 16.940 -45 A C 180.110 -46 A H 8.110 -46 A N 120.130 -46 A HA 4.250 -46 A HB 1.610 -46 A CA 54.710 -46 A CB 17.510 -46 A C 181.400 -47 G H 8.740 -47 G HA3 4.100 -47 G N 108.700 -47 G CA 46.790 -47 G HA2 4.140 -47 G C 176.600 -48 F H 8.960 -48 F N 124.690 -48 F HA 4.650 -48 F CA 61.580 -48 F CB 40.690 -48 F HB3 3.560 -48 F C 177.500 -48 F HD1 7.050 -48 F CD1 130.650 -49 Q H 8.580 -49 Q N 117.300 -49 Q HA 3.960 -49 Q CA 59.570 -49 Q CB 27.600 -49 Q HG3 2.570 -49 Q CG 33.770 -49 Q HG2 2.770 -49 Q HB2 2.530 -49 Q HB3 2.340 -49 Q C 178.270 -50 K H 7.690 -50 K CA 59.600 -50 K N 117.640 -50 K HB3 1.880 -50 K HB2 2.190 -50 K HA 4.150 -50 K HE3 3.030 -50 K HD3 1.610 -50 K CD 26.700 -50 K CB 29.900 -50 K C 178.940 -51 I H 7.610 -51 I CA 64.880 -51 I N 119.630 -51 I HA 3.870 -51 I HG13 1.330 -51 I HD1 1.070 -51 I HB 2.060 -51 I HG2 0.890 -51 I CG2 16.750 -51 I CD1 13.400 -51 I CB 37.790 -51 I CG1 28.850 -51 I HG12 1.920 -51 I C 178.110 -52 Y H 7.770 -52 Y CA 63.330 -52 Y HB2 3.020 -52 Y HB3 3.240 -52 Y HA 4.240 -52 Y CB 39.350 -52 Y C 178.790 -52 Y HD1 7.180 -52 Y CD1 130.600 -52 Y HE1 6.980 -52 Y CE1 117.610 -53 K H 8.260 -53 K CA 58.140 -53 K N 117.710 -53 K HA 4.230 -53 K CB 32.200 -53 K HB3 2.150 -53 K HG3 1.760 -53 K CG 24.990 -53 K C 177.760 -54 Q H 7.510 -54 Q HA 4.090 -54 Q N 115.780 -54 Q HB3 2.180 -54 Q HB2 2.070 -54 Q CA 57.770 -54 Q HG3 2.400 -54 Q C 177.490 -54 Q CG 33.620 -54 Q HG2 2.280 -55 F H 7.350 -55 F N 116.160 -55 F HA 4.460 -55 F HB3 2.900 -55 F CA 58.510 -55 F CB 39.880 -55 F C 175.260 -55 F HD1 7.210 -56 F H 7.960 -56 F HA 5.140 -56 F HB3 3.050 -56 F HB2 3.400 -56 F CA 55.820 -56 F CB 39.180 -56 F C 173.640 -56 F HD1 7.640 -57 P HD2 3.530 -57 P HD3 3.400 -57 P CD 49.880 -57 P HG2 1.380 -57 P CG 26.220 -57 P HA 4.710 -57 P HB3 2.190 -57 P CA 64.280 -57 P CB 31.940 -57 P C 178.270 -57 P HG3 1.850 -57 P HB2 1.470 -58 F H 8.420 -58 F N 116.640 -58 F HB3 3.680 -58 F HA 5.090 -58 F HB2 3.180 -58 F CA 57.320 -58 F CB 38.840 -58 F C 175.770 -58 F HD1 7.520 -59 G H 7.660 -59 G HA2 4.700 -59 G N 109.130 -59 G HA3 4.190 -59 G CA 44.020 -59 G C 172.790 -60 D H 8.160 -60 D HA 5.610 -60 D N 118.180 -60 D HB3 3.160 -60 D HB2 2.810 -60 D CA 50.010 -60 D CB 41.860 -60 D C 175.670 -61 P C 175.140 -61 P HA 4.340 -61 P CA 62.870 -61 P CB 32.990 -62 T H 8.220 -62 T CA 68.090 -62 T N 116.740 -62 T HA 4.250 -62 T HG2 1.270 -62 T HB 3.880 -62 T CG2 20.680 -62 T C 176.450 -62 T CB 68.190 -63 K N 121.940 -63 K HA 3.960 -63 K CA 59.740 -63 K H 8.670 -63 K CB 32.400 -63 K HB3 2.080 -63 K HB2 1.970 -63 K HG2 1.420 -63 K HG3 1.550 -63 K CG 25.540 -63 K HE3 3.190 -63 K HE2 3.330 -63 K CE 42.010 -63 K C 178.280 -64 F H 9.250 -64 F CA 62.720 -64 F N 120.110 -64 F HA 4.270 -64 F CB 39.610 -64 F HB3 3.110 -64 F HB2 3.030 -64 F C 176.720 -65 A H 9.080 -65 A N 117.790 -65 A HA 3.720 -65 A HB 1.490 -65 A CA 54.710 -65 A CB 18.320 -65 A C 179.370 -66 T H 7.640 -66 T HB 4.000 -66 T N 113.350 -66 T CA 66.910 -66 T HA 4.240 -66 T HG2 1.210 -66 T CG2 20.840 -66 T CB 68.290 -66 T C 176.030 -67 F H 7.440 -67 F CA 59.620 -67 F N 120.050 -67 F HB3 3.080 -67 F HB2 2.970 -67 F HA 4.730 -67 F CB 37.840 -67 F C 179.340 -67 F HD1 7.330 -68 V HA 3.670 -68 V N 119.320 -68 V H 8.370 -68 V CA 66.100 -68 V CB 31.910 -68 V HB 2.000 -68 V HG1 1.290 -68 V HG2 0.800 -68 V CG2 23.620 -68 V CG1 23.380 -68 V C 177.730 -69 F H 8.690 -69 F CA 61.730 -69 F N 122.870 -69 F HB3 3.240 -69 F HD1 7.030 -69 F HB2 3.350 -69 F HA 4.000 -69 F C 176.390 -69 F CB 38.610 -70 N H 7.450 -70 N HA 4.610 -70 N N 112.080 -70 N HB3 3.120 -70 N CA 55.580 -70 N CB 38.320 -70 N CG 176.400 -70 N HD21 8.080 -70 N HD22 7.070 -70 N ND2 113.470 -70 N C 176.240 -71 V H 7.500 -71 V HA 3.870 -71 V N 117.050 -71 V HG1 0.510 -71 V HG2 0.890 -71 V HB 2.090 -71 V CA 64.500 -71 V CB 31.470 -71 V CG1 21.800 -71 V CG2 22.680 -71 V C 177.880 -72 F H 8.100 -72 F HA 4.490 -72 F N 119.440 -72 F CA 59.880 -72 F CB 39.950 -72 F HB3 3.050 -72 F HB2 2.780 -72 F C 177.690 -72 F HD1 7.390 -73 D H 7.820 -73 D HA 4.620 -73 D N 116.730 -73 D HB3 2.850 -73 D CA 52.500 -73 D HB2 1.940 -73 D C 176.320 -74 E H 7.860 -74 E CA 59.590 -74 E N 128.540 -74 E HA 4.150 -74 E CB 30.870 -74 E HB3 2.300 -74 E C 177.310 -74 E HG3 2.450 -74 E HG2 2.550 -74 E CG 35.790 -75 N CA 51.700 -75 N CB 36.810 -75 N H 8.040 -75 N N 111.920 -75 N HB3 3.500 -75 N HB2 3.060 -75 N HA 4.890 -75 N C 174.760 -76 K H 7.900 -76 K HA 4.210 -76 K N 115.020 -76 K HB3 2.200 -76 K CA 56.370 -76 K CB 28.870 -76 K C 176.090 -77 D H 8.440 -77 D N 117.720 -77 D HA 4.890 -77 D HB3 2.610 -77 D HB2 3.300 -77 D CA 52.910 -77 D CB 40.840 -77 D C 178.280 -78 G H 10.610 -78 G N 112.440 -78 G HA3 3.950 -78 G C 174.250 -78 G HA2 4.510 -78 G CA 45.440 -79 R H 8.260 -79 R HA 5.450 -79 R N 118.350 -79 R HB2 1.930 -79 R HB3 1.690 -79 R CA 53.110 -79 R CB 33.740 -79 R HD2 3.060 -79 R HD3 3.420 -79 R HG3 1.780 -79 R CG 26.230 -79 R CD 43.060 -79 R C 174.920 -80 I H 9.900 -80 I N 125.750 -80 I HA 5.130 -80 I CA 59.700 -80 I CB 38.730 -80 I HB 2.160 -80 I HG2 1.390 -80 I HG13 1.030 -80 I HG12 0.570 -80 I CG2 18.470 -80 I CG1 27.240 -80 I HD1 0.240 -80 I CD1 14.110 -80 I C 176.110 -81 E H 8.860 -81 E N 126.400 -81 E HA 5.580 -81 E HB3 2.590 -81 E CA 54.400 -81 E CB 32.330 -81 E HG3 2.620 -81 E CG 36.910 -81 E C 177.380 -82 F H 9.930 -82 F N 123.680 -82 F CA 62.570 -82 F HA 3.580 -82 F HB3 3.310 -82 F HB2 3.140 -82 F CB 38.150 -82 F C 176.790 -82 F HD1 6.790 -82 F CD1 130.740 -83 S H 9.330 -83 S N 112.000 -83 S CA 61.580 -83 S HA 3.900 -83 S C 176.690 -83 S HB3 4.080 -84 E H 6.780 -84 E N 120.210 -84 E HA 4.310 -84 E HB3 2.790 -84 E CA 58.250 -84 E CB 30.130 -84 E C 178.870 -84 E HG3 2.640 -84 E CG 34.020 -85 F H 8.390 -85 F N 121.560 -85 F CA 61.270 -85 F HA 4.250 -85 F HB3 3.170 -85 F HB2 3.070 -85 F CB 39.690 -85 F C 175.780 -85 F HD1 7.410 -85 F CD1 130.250 -85 F HE1 7.210 -85 F CE1 130.180 -86 I H 8.650 -86 I HA 3.640 -86 I N 116.360 -86 I CA 60.890 -86 I CB 37.210 -86 I HB 1.110 -86 I HG2 0.870 -86 I HD1 0.660 -86 I CG2 19.510 -86 I HG13 1.240 -86 I CG1 28.820 -86 I CD1 13.970 -86 I HG12 1.150 -86 I C 177.200 -87 Q H 7.440 -87 Q N 121.760 -87 Q HA 4.080 -87 Q HB3 2.260 -87 Q CA 59.360 -87 Q CB 28.790 -87 Q HG3 2.420 -87 Q HG2 2.520 -87 Q C 177.700 -88 A H 7.290 -88 A N 121.320 -88 A HA 3.650 -88 A HB 0.610 -88 A CA 54.560 -88 A CB 16.080 -88 A C 180.330 -89 L H 7.800 -89 L HA 3.780 -89 L N 118.500 -89 L HB3 1.220 -89 L CA 56.820 -89 L CB 41.330 -89 L HD1 0.060 -89 L CD1 23.610 -89 L CD2 23.130 -89 L HD2 -0.030 -89 L C 179.260 -89 L HG 1.170 -89 L CG 26.510 -90 S H 8.100 -90 S N 113.920 -90 S CA 61.300 -90 S HB3 4.340 -90 S HB2 3.910 -90 S HA 3.740 -90 S C 176.210 -91 V H 7.700 -91 V HA 3.700 -91 V N 117.360 -91 V HB 1.880 -91 V CA 66.380 -91 V CB 31.520 -91 V HG1 1.100 -91 V HG2 0.760 -91 V CG2 20.670 -91 V CG1 22.580 -91 V C 177.710 -92 T H 7.400 -92 T HA 3.860 -92 T N 106.150 -92 T CA 64.850 -92 T CB 69.200 -92 T HB 4.130 -92 T HG2 0.640 -92 T C 176.120 -92 T CG2 20.870 -93 S H 7.980 -93 S N 113.810 -93 S HB3 4.100 -93 S CA 59.920 -93 S HA 4.870 -93 S CB 64.640 -93 S C 175.480 -94 R H 7.980 -94 R CA 55.840 -94 R N 120.560 -94 R HA 4.680 -94 R HG2 1.660 -94 R CB 33.370 -94 R HB2 1.770 -94 R C 175.110 -94 R CG 24.500 -95 G H 7.600 -95 G HA3 4.120 -95 G N 106.530 -95 G CA 45.480 -95 G HA2 4.420 -95 G C 174.320 -96 T H 8.800 -96 T HA 4.500 -96 T N 110.990 -96 T CA 61.250 -96 T CB 70.950 -96 T HG2 1.560 -96 T HB 4.870 -96 T CG2 21.740 -96 T C 175.280 -97 L H 8.910 -97 L HA 4.890 -97 L N 122.100 -97 L CA 58.950 -97 L C 178.650 -97 L CB 41.180 -98 D H 8.290 -98 D HA 4.540 -98 D N 115.370 -98 D HB3 2.770 -98 D CA 57.840 -98 D CB 41.240 -98 D C 178.780 -99 E H 7.800 -99 E N 118.890 -99 E HA 4.200 -99 E HG3 2.730 -99 E HG2 2.570 -99 E CA 59.490 -99 E CB 29.750 -99 E HB3 2.230 -99 E C 180.190 -100 K H 8.920 -100 K N 119.770 -100 K HA 4.070 -100 K CA 60.600 -100 K CB 33.750 -100 K HB3 2.140 -100 K C 179.440 -100 K HD3 1.740 -100 K CD 29.550 -100 K HD2 1.590 -100 K HB2 1.980 -101 L H 8.980 -101 L N 119.610 -101 L HA 4.500 -101 L CA 58.210 -101 L CB 42.150 -101 L HB3 2.370 -101 L HG 1.770 -101 L C 179.260 -101 L HD1 1.110 -101 L CD1 24.350 -101 L HD2 1.060 -102 R H 8.080 -102 R N 118.500 -102 R HA 4.230 -102 R HB2 2.140 -102 R CA 59.960 -102 R CB 29.300 -102 R C 178.860 -102 R HD2 3.410 -102 R HD3 3.690 -102 R CD 42.840 -102 R HG2 1.900 -102 R CG 27.060 -102 R HB3 2.260 -103 W H 8.020 -103 W N 121.360 -103 W HB3 3.580 -103 W HB2 3.410 -103 W CA 61.900 -103 W HA 4.250 -103 W HE1 10.090 -103 W NE1 129.280 -103 W CB 29.280 -103 W C 177.760 -103 W HD1 7.500 -104 A H 9.060 -104 A CA 55.090 -104 A N 119.440 -104 A HA 4.300 -104 A HB 2.130 -104 A CB 18.450 -104 A C 178.570 -105 F H 8.650 -105 F CA 62.450 -105 F N 118.280 -105 F HA 4.270 -105 F HB3 3.340 -105 F HB2 2.980 -105 F C 176.040 -105 F CB 39.350 -106 K H 7.240 -106 K HA 4.080 -106 K N 114.170 -106 K HB3 2.010 -106 K CA 58.440 -106 K HB2 1.870 -106 K CB 31.960 -106 K HG3 1.760 -106 K CG 23.980 -106 K HG2 1.610 -106 K C 177.810 -107 L N 118.570 -107 L CA 56.990 -107 L H 7.340 -107 L HA 3.830 -107 L HB3 2.250 -107 L CB 41.180 -107 L HG 1.220 -107 L HD1 0.920 -107 L HD2 0.730 -107 L CG 26.930 -107 L CD1 25.760 -107 L CD2 23.930 -107 L C 176.200 -108 Y H 7.400 -108 Y HA 4.210 -108 Y N 112.540 -108 Y CA 59.610 -108 Y HB3 2.830 -108 Y CB 39.740 -108 Y HB2 2.450 -108 Y C 175.400 -108 Y HD1 7.280 -108 Y CD1 130.510 -108 Y HE1 6.830 -108 Y CE1 116.840 -109 D H 7.620 -109 D HA 4.650 -109 D N 114.420 -109 D CA 51.650 -109 D HB3 2.700 -109 D HB2 1.660 -109 D C 177.790 -110 L H 7.590 -110 L N 124.870 -110 L CA 57.940 -110 L HA 4.150 -110 L HG 1.820 -110 L HB2 1.620 -110 L HD1 1.080 -110 L HD2 0.800 -110 L CD2 23.190 -110 L CD1 25.920 -110 L CB 42.690 -110 L C 179.320 -110 L HB3 1.970 -110 L CG 26.750 -111 D H 8.320 -111 D HA 4.770 -111 D N 114.300 -111 D CA 52.420 -111 D HB3 2.750 -111 D HB2 3.290 -111 D C 176.770 -111 D CB 39.570 -112 N H 8.220 -112 N N 116.980 -112 N HA 4.560 -112 N HB3 3.330 -112 N HB2 2.760 -112 N CA 54.430 -112 N CB 38.070 -112 N C 174.970 -112 N HD21 6.800 -112 N ND2 111.980 -112 N HD22 7.590 -112 N CG 178.430 -113 D H 8.790 -113 D N 119.350 -113 D HA 4.860 -113 D HB3 3.310 -113 D CA 53.990 -113 D HB2 2.730 -113 D CB 41.310 -113 D C 177.540 -114 G H 10.750 -114 G N 112.970 -114 G CA 44.780 -114 G HA3 3.620 -114 G HA2 4.230 -114 G C 172.530 -115 Y H 8.370 -115 Y HA 5.610 -115 Y N 117.130 -115 Y HB3 3.160 -115 Y HB2 2.740 -115 Y CA 55.420 -115 Y HD1 7.050 -115 Y CB 42.070 -115 Y C 175.720 -115 Y CD1 132.590 -115 Y HE1 6.970 -115 Y CE1 117.020 -116 I H 9.700 -116 I N 124.840 -116 I HA 5.010 -116 I CA 60.420 -116 I CB 39.730 -116 I HB 1.830 -116 I HG2 1.200 -116 I HD1 0.210 -116 I CG2 18.390 -116 I CD1 16.580 -116 I HG13 1.100 -116 I CG1 25.650 -116 I C 177.720 -117 T H 9.600 -117 T N 119.490 -117 T HA 5.200 -117 T CA 60.620 -117 T HG2 1.530 -117 T HB 4.950 -117 T CB 71.020 -117 T CG2 22.280 -117 T C 176.110 -118 R H 8.370 -118 R CA 60.320 -118 R N 121.250 -118 R HB2 1.580 -118 R HB3 1.260 -118 R HA 3.530 -118 R HG2 1.000 -118 R CG 27.490 -118 R HG3 0.890 -118 R CB 29.440 -118 R HD2 3.040 -118 R CD 42.750 -118 R HD3 3.090 -118 R C 177.720 -119 N H 8.370 -119 N HA 4.500 -119 N N 114.130 -119 N CA 56.150 -119 N HB3 2.960 -119 N HB2 2.850 -119 N CB 37.550 -119 N C 177.790 -120 E H 7.560 -120 E CA 59.590 -120 E N 120.840 -120 E HA 4.220 -120 E HB3 2.680 -120 E C 177.360 -120 E CB 29.020 -121 M H 8.150 -121 M HA 4.400 -121 M N 115.530 -121 M CA 59.210 -121 M HB3 2.440 -121 M CB 32.710 -121 M HB2 2.350 -121 M HG3 2.760 -121 M CG 33.260 -121 M HG2 2.880 -121 M C 177.990 -122 L H 8.830 -122 L N 118.430 -122 L HA 4.090 -122 L CA 58.410 -122 L CB 41.670 -122 L HB3 2.060 -122 L HD1 1.040 -122 L HD2 0.990 -122 L CD2 23.890 -122 L CD1 24.470 -122 L C 177.770 -122 L HB2 1.760 -122 L HG 1.850 -122 L CG 26.780 -123 D H 7.720 -123 D HA 4.670 -123 D N 119.570 -123 D HB3 3.040 -123 D CA 56.260 -123 D HB2 2.750 -123 D CB 40.320 -123 D C 179.790 -124 I H 7.650 -124 I N 117.950 -124 I CA 62.510 -124 I HA 4.010 -124 I HB 2.360 -124 I CB 35.480 -124 I HG2 0.850 -124 I CG2 17.890 -124 I HD1 0.270 -124 I CD1 8.650 -124 I HG13 1.680 -124 I HG12 1.120 -124 I CG1 26.870 -124 I C 178.230 -125 V H 9.180 -125 V N 120.540 -125 V HA 3.840 -125 V HB 2.130 -125 V CA 67.430 -125 V CB 31.450 -125 V HG1 0.980 -125 V CG1 22.670 -125 V HG2 1.310 -125 V CG2 23.660 -125 V C 178.250 -126 D H 9.270 -126 D N 119.850 -126 D CA 58.220 -126 D HA 4.460 -126 D CB 42.760 -126 D HB3 3.040 -126 D HB2 2.990 -126 D C 177.880 -127 A H 7.930 -127 A N 120.160 -127 A HA 4.360 -127 A HB 2.140 -127 A CA 55.510 -127 A CB 18.110 -127 A C 181.100 -128 I H 9.080 -128 I CA 66.340 -128 I N 122.400 -128 I HA 3.520 -128 I HB 2.320 -128 I C 177.790 -128 I CG2 17.430 -128 I HG2 0.440 -128 I HD1 1.090 -128 I CD1 13.850 -129 Y H 9.280 -129 Y N 122.110 -129 Y HA 4.420 -129 Y CA 61.080 -129 Y CB 36.340 -129 Y HB3 3.620 -129 Y HB2 3.270 -129 Y C 180.150 -129 Y HD1 7.400 -129 Y HE1 6.710 -129 Y CD1 130.530 -129 Y CE1 116.690 -130 Q H 8.660 -130 Q N 118.040 -130 Q CA 58.860 -130 Q HA 4.320 -130 Q CB 28.930 -130 Q HG3 2.790 -130 Q CG 34.340 -130 Q HB3 2.420 -130 Q HG2 2.990 -130 Q HB2 2.650 -130 Q C 178.320 -131 M H 7.870 -131 M HA 3.960 -131 M N 120.820 -131 M CA 58.970 -131 M CB 34.690 -131 M HG3 2.590 -131 M HB3 2.140 -131 M C 176.310 -132 V H 8.400 -132 V HA 4.180 -132 V N 112.970 -132 V HB 2.320 -132 V HG1 1.030 -132 V CA 63.570 -132 V CB 32.440 -132 V HG2 1.020 -132 V CG1 21.610 -132 V CG2 20.180 -132 V C 178.210 -133 G H 7.990 -133 G HA3 4.050 -133 G N 107.970 -133 G HA2 4.210 -133 G CA 46.190 -134 N H 8.620 -134 N HB3 3.090 -134 N HA 5.090 -134 N CA 53.110 -134 N CB 38.180 -134 N C 176.250 -135 T H 8.210 -135 T HA 4.380 -135 T N 110.610 -135 T CA 63.020 -135 T HG2 1.360 -135 T CG2 21.480 -135 T C 174.650 -135 T HB 4.440 -135 T CB 70.190 -136 V H 7.510 -136 V N 117.960 -136 V HA 4.440 -136 V HB 2.170 -136 V HG1 1.060 -136 V CA 61.080 -136 V CB 33.570 -136 V CG1 21.130 -136 V HG2 1.030 -136 V CG2 20.120 -136 V C 175.150 -137 E H 8.430 -137 E N 123.420 -137 E HA 4.520 -137 E HG3 2.400 -137 E HB3 2.180 -137 E HB2 2.060 -137 E CA 55.840 -137 E CB 29.720 -137 E HG2 2.340 -137 E CG 36.150 -137 E C 175.970 -138 L H 8.300 -138 L N 125.940 -138 L HA 4.830 -138 L HB2 1.730 -138 L HB3 1.380 -138 L CA 52.250 -138 L HD1 0.870 -138 L CB 41.860 -138 L CD2 22.410 -138 L HD2 0.880 -138 L CD1 25.380 -139 P C 178.040 -139 P HA 4.650 -139 P CA 62.510 -139 P CB 31.800 -139 P HG3 2.210 -139 P CG 26.880 -139 P HB3 2.050 -139 P HD3 3.680 -139 P CD 50.360 -139 P HD2 4.030 -140 E H 8.870 -140 E CA 59.560 -140 E HA 4.140 -140 E C 178.250 -140 E CB 29.680 -140 E HB3 2.200 -140 E HB2 2.290 -140 E HG3 2.580 -140 E HG2 2.490 -141 E H 9.200 -141 E N 114.450 -141 E HA 4.360 -141 E CA 58.240 -141 E CB 29.230 -141 E C 176.260 -141 E HG3 2.510 -141 E CG 34.190 -141 E HB3 2.300 -141 E HB2 2.210 -142 E H 8.100 -142 E HA 4.770 -142 E N 115.410 -142 E HB3 1.950 -142 E HG3 2.460 -142 E HB2 2.280 -142 E CA 54.710 -142 E CB 31.100 -142 E C 176.060 -143 N H 7.680 -143 N CA 54.660 -143 N N 118.370 -143 N HA 4.280 -143 N HB3 3.110 -143 N HB2 2.460 -143 N C 174.700 -143 N CB 37.410 -144 T H 7.490 -144 T HA 5.090 -144 T N 108.700 -144 T CA 58.250 -144 T HG2 1.470 -144 T CB 70.030 -144 T C 172.590 -144 T CG2 21.620 -144 T HB 4.840 -145 P C 177.370 -145 P HG3 3.860 -145 P HD2 4.090 -145 P CD 50.210 -145 P CA 65.370 -145 P CB 31.990 -146 E H 8.860 -146 E HA 3.890 -146 E N 115.890 -146 E HB3 2.160 -146 E CA 60.520 -146 E HG2 2.400 -146 E CG 36.680 -146 E HG3 2.530 -146 E HB2 2.060 -146 E C 178.250 -146 E CB 29.040 -147 K H 7.690 -147 K HA 4.710 -147 K N 118.110 -147 K CA 59.550 -147 K C 179.540 -147 K CB 33.270 -148 R H 7.950 -148 R N 118.900 -148 R HA 4.280 -148 R HB2 2.300 -148 R CA 58.980 -148 R CB 29.470 -148 R C 177.820 -149 V HB 2.300 -149 V HA 3.850 -149 V HG1 1.210 -149 V H 8.710 -149 V CA 67.490 -149 V N 118.380 -149 V CB 31.320 -149 V CG1 22.400 -149 V HG2 1.170 -149 V C 177.700 -149 V CG2 24.430 -150 D H 8.540 -150 D N 119.790 -150 D HA 4.720 -150 D HB3 3.030 -150 D CA 57.930 -150 D CB 39.930 -150 D C 179.770 -150 D HB2 2.850 -151 R H 7.950 -151 R HA 4.770 -151 R N 120.230 -151 R HB2 2.860 -151 R CA 59.520 -151 R C 178.990 -151 R CB 29.850 -152 I H 8.530 -152 I N 120.230 -152 I HB 2.310 -152 I HA 3.940 -152 I CA 65.180 -152 I CB 37.760 -152 I CG2 17.300 -152 I HG13 1.330 -152 I CD1 13.540 -152 I CG1 28.910 -152 I C 178.740 -152 I HG12 1.970 -152 I HG2 0.990 -152 I HD1 1.050 -153 F H 9.300 -153 F N 120.130 -153 F HA 3.920 -153 F CA 63.530 -153 F CB 38.150 -153 F HB3 3.480 -153 F HB2 3.310 -153 F C 178.340 -153 F HD1 7.620 -153 F CD1 130.330 -154 A H 8.240 -154 A N 120.510 -154 A HA 4.390 -154 A HB 1.770 -154 A CA 54.960 -154 A CB 17.950 -154 A C 179.920 -155 M H 7.710 -155 M HA 4.500 -155 M N 113.690 -155 M HB3 2.420 -155 M HB2 2.290 -155 M HG3 2.730 -155 M HG2 2.930 -155 M CA 57.640 -155 M CB 33.920 -155 M CG 31.530 -155 M C 177.860 -155 M HE 2.280 -155 M CE 16.550 -156 M H 8.420 -156 M HA 4.670 -156 M N 113.280 -156 M HG3 2.430 -156 M HB2 1.980 -156 M CA 57.220 -156 M HB3 1.820 -156 M HG2 2.280 -156 M C 176.990 -156 M CB 34.600 -156 M HE 2.270 -156 M CE 16.540 -156 M CG 33.640 -157 D H 8.550 -157 D N 118.820 -157 D HA 4.860 -157 D HB3 2.470 -157 D CA 52.960 -157 D HB2 3.450 -157 D C 177.720 -158 K H 7.970 -158 K HA 4.240 -158 K N 126.840 -158 K CA 58.450 -158 K HB3 2.120 -158 K CB 32.380 -158 K HG3 1.680 -158 K CG 24.680 -158 K HG2 1.860 -158 K C 177.320 -159 N H 8.070 -159 N HA 5.030 -159 N N 112.880 -159 N HB3 2.960 -159 N CA 51.510 -159 N CB 36.590 -159 N HB2 3.470 -159 N C 174.160 -160 A H 7.920 -160 A HA 4.240 -160 A N 120.600 -160 A HB 1.590 -160 A CA 53.350 -160 A CB 16.990 -160 A C 176.120 -161 D H 8.390 -161 D HA 4.910 -161 D N 116.350 -161 D HB3 2.620 -161 D CA 52.870 -161 D CB 40.550 -161 D HB2 3.270 -161 D C 178.290 -162 G H 10.630 -162 G N 112.500 -162 G HA3 3.780 -162 G HA2 4.340 -162 G CA 45.780 -162 G C 173.460 -163 K H 8.200 -163 K HA 5.530 -163 K N 117.180 -163 K HB3 1.780 -163 K CA 54.090 -163 K CB 36.450 -163 K HG3 1.270 -163 K HD3 1.130 -163 K HD2 1.030 -163 K HG2 1.260 -163 K CG 23.920 -163 K CD 28.820 -163 K HE3 2.580 -163 K CE 41.630 -163 K HE2 2.500 -163 K C 174.930 -164 L H 10.030 -164 L N 124.010 -164 L HA 6.010 -164 L CA 52.890 -164 L CB 43.090 -164 L HB3 2.170 -164 L HD1 0.430 -164 L HD2 0.580 -164 L HG 1.520 -164 L CD1 23.240 -164 L CG 25.830 -164 L CD2 25.790 -164 L HB2 1.540 -164 L C 178.250 -165 T H 8.930 -165 T HB 4.960 -165 T N 113.320 -165 T CA 59.890 -165 T CB 71.660 -165 T HG2 1.720 -165 T CG2 22.580 -165 T HA 4.920 -165 T C 175.630 -166 L H 9.040 -166 L N 123.100 -166 L CA 58.460 -166 L HA 3.690 -166 L HB3 1.490 -166 L CB 40.060 -166 L CD1 22.590 -166 L HD1 0.810 -166 L CD2 25.120 -166 L HG 1.370 -166 L CG 26.480 -166 L HD2 0.660 -166 L C 178.340 -167 Q H 8.240 -167 Q HA 4.320 -167 Q N 117.290 -167 Q CA 59.980 -167 Q HB3 2.190 -167 Q C 179.290 -167 Q HB2 2.320 -168 E H 8.070 -168 E HA 4.350 -168 E N 118.840 -168 E CA 59.090 -168 E CB 30.480 -168 E HB3 2.650 -168 E HB2 2.510 -168 E C 180.440 -168 E HG3 2.850 -169 F H 9.050 -169 F N 122.340 -169 F HA 4.570 -169 F CA 61.060 -169 F HB3 3.340 -169 F HB2 3.650 -169 F CB 41.030 -169 F C 177.320 -169 F HE1 7.170 -169 F HD1 7.010 -170 Q H 9.570 -170 Q N 119.710 -170 Q HA 4.070 -170 Q CA 59.620 -170 Q CB 28.500 -170 Q C 178.870 -170 Q HG3 2.780 -170 Q CG 34.060 -170 Q HB3 2.330 -170 Q HB2 2.530 -171 E H 8.380 -171 E N 118.450 -171 E HA 4.200 -171 E HB3 2.270 -171 E CA 59.170 -171 E CB 29.380 -171 E HG3 2.630 -171 E CG 36.280 -171 E HG2 2.550 -171 E C 179.960 -172 G H 8.530 -172 G HA3 4.220 -172 G CA 46.500 -172 G HA2 4.270 -172 G C 175.920 -173 S H 8.030 -173 S HA 4.160 -173 S N 116.680 -173 S CA 61.180 -173 S CB 62.970 -173 S HB3 3.640 -173 S HB2 3.760 -173 S C 174.960 -174 K H 7.300 -174 K N 119.020 -174 K HA 4.200 -174 K HB3 2.040 -174 K CA 58.370 -174 K CB 32.210 -174 K HE3 3.100 -174 K CE 42.080 -174 K HG3 1.590 -174 K CG 25.190 -174 K HD3 1.840 -174 K CD 29.110 -174 K C 177.740 -175 A N 119.730 -175 A H 7.400 -175 A HA 4.530 -175 A HB 1.680 -175 A CA 52.880 -175 A CB 18.920 -175 A C 177.830 -176 D H 7.680 -176 D HA 5.130 -176 D N 114.030 -176 D HB2 2.580 -176 D CA 51.060 -176 D HB3 2.940 -176 D CB 40.970 -176 D C 173.110 -177 P C 178.590 -177 P HA 4.760 -177 P CB 32.060 -177 P CA 63.810 -177 P HD3 4.040 -177 P HD2 3.680 -177 P CD 50.290 -177 P HB3 2.570 -177 P HG3 2.200 -177 P CG 26.390 -178 S H 8.390 -178 S CA 61.610 -178 S HA 4.370 -178 S N 115.920 -178 S HB3 4.150 -178 S CB 62.690 -178 S C 176.720 -179 I H 7.560 -179 I N 120.490 -179 I HA 4.260 -179 I CA 62.930 -179 I HB 2.040 -179 I CB 37.870 -179 I HD1 0.770 -179 I CD1 12.980 -179 I HG2 0.950 -179 I CG2 17.880 -179 I HG13 1.430 -179 I CG1 27.700 -179 I HG12 1.530 -179 I C 177.010 -180 V H 7.590 -180 V HA 4.470 -180 V N 116.160 -180 V HB 2.480 -180 V HG1 1.150 -180 V CA 62.940 -180 V CB 31.890 -180 V CG1 21.640 -180 V HG2 0.970 -180 V CG2 21.840 -180 V C 176.750 -181 Q H 7.970 -181 Q HA 4.400 -181 Q N 121.050 -181 Q HB3 2.330 -181 Q CA 57.420 -181 Q HG3 2.530 -181 Q HG2 2.630 -181 Q CG 33.640 -181 Q CB 28.680 -181 Q C 176.730 -182 A H 7.960 -182 A N 120.220 -182 A HA 4.400 -182 A CA 53.710 -182 A HB 1.640 -182 A CB 18.550 -182 A C 177.270 -183 L H 7.670 -183 L HA 4.620 -183 L N 114.740 -183 L HB3 2.020 -183 L HB2 2.100 -183 L CA 55.180 -183 L HD1 1.290 -183 L HD2 1.240 -183 L CD2 23.890 -183 L CD1 25.250 -183 L HG 2.060 -183 L CG 27.310 -183 L C 176.300 -184 S H 7.890 -184 S N 113.530 -184 S HB3 4.080 -184 S CA 57.860 -184 S HA 4.770 -184 S CB 63.890 -184 S C 174.800 -185 L H 8.100 -185 L CA 55.830 -185 L N 124.460 -185 L HA 4.340 -185 L HB3 1.510 -185 L CB 42.780 -185 L HD1 0.730 -185 L CD1 24.180 -185 L HB2 1.400 -185 L C 176.130 -185 L HG 1.570 -185 L CG 26.970 -186 Y H 7.540 -186 Y HA 4.400 -186 Y HB3 3.250 -186 Y HB2 3.030 -186 Y HD1 7.210 -186 Y CD1 131.560 -186 Y HE1 7.050 -186 Y CE1 117.320 -187 D H 7.940 -187 D HA 4.360 -187 D HB3 2.260 -187 D HB2 2.880 -188 G H 8.160 -188 G HA3 4.030 -188 G HA2 4.060 -189 L H 8.090 -189 L HA 4.550 -189 L HB3 1.850 -189 L HD1 0.980 -189 L HD2 1.030 -189 L CD2 25.100 -189 L HB2 1.780 -189 L CD1 23.640 -189 L CG 29.190 -190 V HA 4.260 -190 V HB 2.200 -190 V HG1 0.990 -190 V H 7.560 -190 V CG1 20.100 -190 V HG2 0.960 - -S2 -49 0.906680596457 Q -64 0.904717193889 F -67 0.886064678573 F -70 0.862476207236 N -137 0.438707781338 E -141 0.779916526973 E -158 0.763844322364 K -173 0.786422912309 S - -pH -7.20 diff --git a/train_model/shifts/R038_bmr4421.tab b/train_model/shifts/R038_bmr4421.tab deleted file mode 100644 index 867c7f0..0000000 --- a/train_model/shifts/R038_bmr4421.tab +++ /dev/null @@ -1,1023 +0,0 @@ -DATA SEQUENCE AVEEVIEMQGLSLDPTSHRVMAGEEPLEMGPTEFKLLHFFMTHPERVYSREQLLNHVWGTNVYVEDRTVDVHIRRLRKALEPGGHDRMVQTVRGTGYRFSTRF - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -127 A CA 51.380 -127 A HA 4.130 -127 A CB 19.280 -127 A HB 1.580 -128 V CA 62.680 -128 V HA 4.180 -128 V CB 32.280 -128 V HB 2.150 -128 V CG1 20.680 -128 V HG1 1.000 -128 V CG2 20.680 -128 V HG2 1.000 -129 E N 124.100 -129 E H 8.630 -129 E CA 56.380 -129 E HA 4.390 -129 E CB 30.080 -129 E HB3 2.080 -129 E HB2 1.950 -129 E HG2 2.320 -129 E HG3 2.320 -130 E N 121.100 -130 E H 8.280 -130 E CA 55.980 -130 E HA 4.380 -130 E CB 30.980 -130 E HB3 2.140 -130 E HB2 1.970 -130 E HG2 2.320 -130 E HG3 2.320 -131 V N 119.200 -131 V H 7.980 -131 V CA 62.980 -131 V HA 4.320 -131 V CB 32.280 -131 V HB 2.020 -131 V CG1 20.880 -131 V HG1 0.860 -131 V CG2 22.580 -131 V HG2 1.020 -132 I N 127.900 -132 I H 8.740 -132 I CA 60.480 -132 I HA 4.310 -132 I CB 39.880 -132 I HB 1.820 -132 I CG1 27.180 -132 I HG12 1.690 -132 I HG13 1.120 -132 I CG2 18.280 -132 I HG2 0.940 -132 I CD1 14.480 -132 I HD1 0.880 -133 E N 126.300 -133 E H 8.570 -133 E CA 54.480 -133 E HA 5.480 -133 E CB 32.180 -133 E HB3 1.980 -133 E HB2 1.810 -133 E CG 35.980 -133 E HG2 2.170 -133 E HG3 1.960 -134 M N 122.500 -134 M H 8.960 -134 M CA 55.480 -134 M HA 4.640 -134 M CB 36.180 -134 M HB3 2.200 -134 M HB2 1.950 -134 M CG 31.880 -134 M HG2 2.610 -134 M HG3 2.530 -134 M CE 17.580 -134 M HE 2.250 -135 Q N 120.700 -135 Q H 9.250 -135 Q CA 56.080 -135 Q HA 4.050 -135 Q HB3 2.140 -135 Q HB2 2.640 -135 Q CG 33.880 -135 Q HG2 2.530 -135 Q HG3 2.500 -135 Q NE2 111.600 -135 Q HE21 7.620 -135 Q HE22 6.880 -136 G N 106.900 -136 G H 8.970 -136 G CA 45.380 -136 G HA2 4.530 -136 G HA3 3.740 -137 L N 125.800 -137 L H 8.080 -137 L CA 53.280 -137 L HA 4.950 -137 L CB 43.080 -137 L HB3 1.900 -137 L HB2 0.410 -137 L CG 26.480 -137 L HG 1.160 -137 L CD1 23.580 -137 L HD1 0.650 -137 L CD2 26.880 -137 L HD2 0.850 -138 S N 119.600 -138 S H 9.320 -138 S CA 55.680 -138 S HA 5.590 -138 S CB 65.780 -138 S HB3 3.630 -138 S HB2 3.630 -139 L N 126.100 -139 L H 9.200 -139 L CA 55.080 -139 L HA 4.870 -139 L CB 45.880 -139 L HB3 1.580 -139 L HB2 1.420 -139 L CG 27.380 -139 L HG 1.270 -139 L CD1 26.180 -139 L HD1 0.240 -139 L CD2 24.680 -139 L HD2 0.380 -140 D H 8.730 -140 D CA 49.580 -140 D HA 5.340 -140 D CB 42.680 -140 D HB3 3.220 -140 D HB2 2.560 -141 P CA 64.080 -141 P HA 4.120 -141 P CB 32.280 -141 P HB3 2.020 -141 P HB2 2.020 -141 P CG 26.780 -141 P HG2 2.060 -141 P HG3 1.780 -141 P CD 51.180 -141 P HD2 4.180 -141 P HD3 3.900 -142 T N 113.300 -142 T H 8.330 -142 T CA 64.880 -142 T HA 4.190 -142 T CB 68.080 -142 T HB 4.280 -142 T CG2 21.680 -142 T HG2 1.260 -143 S N 114.100 -143 S H 7.450 -143 S CA 58.180 -143 S HA 4.390 -143 S CB 64.180 -143 S HB3 3.890 -143 S HB2 3.780 -144 H N 115.500 -144 H H 7.940 -144 H CA 56.580 -144 H HA 3.740 -144 H CB 25.080 -144 H HB3 2.520 -144 H HB2 3.120 -144 H HD1 6.610 -144 H HD2 6.610 -144 H HE1 8.200 -145 R N 117.600 -145 R H 7.580 -145 R CA 55.880 -145 R HA 4.620 -145 R CB 32.880 -145 R HB3 1.740 -145 R HB2 1.740 -145 R CG 26.880 -145 R HG2 1.540 -145 R HG3 1.540 -145 R CD 43.280 -145 R HD2 3.260 -145 R HD3 3.260 -146 V N 127.600 -146 V H 9.210 -146 V CA 60.380 -146 V CB 33.780 -146 V HB 2.080 -146 V CG1 21.880 -146 V HG1 0.910 -146 V CG2 22.180 -146 V HG2 1.110 -147 M N 124.200 -147 M H 9.030 -147 M CA 53.380 -147 M HA 5.190 -147 M CB 35.780 -147 M HB3 1.900 -147 M HB2 1.900 -147 M CG 31.380 -147 M HG2 2.480 -147 M HG3 2.230 -147 M CE 16.280 -147 M HE 1.920 -148 A N 124.700 -148 A H 8.900 -148 A CA 49.980 -148 A HA 5.020 -148 A HB 1.490 -149 G N 114.800 -149 G H 8.850 -149 G CA 47.280 -149 G HA2 4.120 -149 G HA3 3.780 -150 E N 124.400 -150 E H 9.070 -150 E CA 56.180 -150 E HA 4.360 -150 E CB 29.680 -150 E HB3 1.940 -150 E HB2 2.290 -150 E CG 36.180 -150 E HG2 2.300 -150 E HG3 2.300 -151 E H 8.090 -151 E CA 52.980 -151 E HA 4.950 -151 E CB 31.680 -151 E HB3 2.240 -151 E HB2 2.130 -151 E CG 35.180 -151 E HG2 2.350 -151 E HG3 2.350 -152 P CA 62.680 -152 P HA 5.080 -152 P CB 32.080 -152 P HB3 2.280 -152 P HB2 2.020 -152 P CG 27.180 -152 P HG2 2.260 -152 P HG3 2.010 -152 P CD 50.580 -152 P HD2 4.090 -152 P HD3 3.920 -153 L N 122.800 -153 L H 8.700 -153 L CA 53.080 -153 L HA 4.820 -153 L CB 42.680 -153 L HB3 1.270 -153 L HB2 1.520 -153 L CG 26.480 -153 L HG 1.680 -153 L CD1 25.980 -153 L HD1 0.930 -153 L CD2 21.880 -153 L HD2 1.010 -154 E N 122.900 -154 E H 8.620 -154 E CA 55.580 -154 E HA 4.650 -154 E CB 30.580 -154 E HB3 2.020 -154 E HB2 2.020 -154 E CG 35.780 -154 E HG2 2.290 -154 E HG3 2.290 -155 M N 120.100 -155 M H 8.430 -155 M CA 54.680 -155 M HA 4.870 -155 M HB3 2.310 -155 M HB2 2.020 -155 M CG 29.780 -155 M HG2 2.630 -155 M HG3 2.560 -155 M CE 16.480 -155 M HE 1.830 -156 G H 8.700 -156 G CA 44.680 -156 G HA2 4.520 -156 G HA3 4.140 -157 P CA 64.980 -157 P HA 4.470 -157 P CB 31.680 -157 P HB3 2.390 -157 P HB2 2.390 -157 P CG 27.280 -157 P HG2 2.190 -157 P HG3 2.140 -157 P CD 49.580 -157 P HD3 3.960 -157 P HD2 3.770 -158 T N 117.100 -158 T H 8.870 -158 T CA 66.480 -158 T HA 3.650 -158 T CB 67.380 -158 T HB 3.900 -158 T HG2 0.320 -158 T CG2 21.780 -159 E N 121.800 -159 E H 8.060 -159 E CA 62.580 -159 E HA 3.850 -159 E CB 28.780 -159 E HB3 2.070 -159 E HB2 2.490 -159 E CG 39.480 -159 E HG2 2.490 -159 E HG3 2.310 -160 F N 118.700 -160 F H 8.440 -160 F CA 62.380 -160 F HA 3.920 -160 F CB 39.080 -160 F HB3 3.170 -160 F HB2 3.010 -160 F HD1 6.990 -160 F HD2 6.990 -160 F HE1 6.850 -160 F HE2 6.850 -160 F HZ 6.700 -161 K N 118.700 -161 K H 7.930 -161 K CA 59.780 -161 K HA 3.910 -161 K CB 32.680 -161 K HB3 1.710 -161 K HB2 1.810 -161 K CG 25.480 -161 K HG2 1.670 -161 K HG3 1.400 -161 K CD 29.180 -161 K HD2 1.580 -161 K HD3 1.580 -161 K CE 41.780 -161 K HE2 2.900 -161 K HE3 2.900 -162 L N 120.600 -162 L H 8.090 -162 L CA 57.480 -162 L HA 3.660 -162 L CB 42.480 -162 L HB3 1.620 -162 L HB2 1.620 -162 L CG 26.280 -162 L HG 1.460 -162 L CD1 24.780 -162 L HD1 0.780 -162 L CD2 24.680 -162 L HD2 0.670 -163 L N 119.800 -163 L H 8.560 -163 L CA 57.580 -163 L HA 3.990 -163 L CB 39.780 -163 L HB3 1.650 -163 L HB2 1.650 -163 L CG 26.080 -163 L HG 1.370 -163 L CD1 26.980 -163 L HD1 0.810 -163 L CD2 26.980 -163 L HD2 0.800 -164 H N 118.300 -164 H H 8.880 -164 H CA 58.480 -164 H HA 3.790 -164 H CB 30.780 -164 H HB3 2.980 -164 H HB2 2.480 -164 H HD2 6.670 -164 H HE1 7.840 -165 F N 120.100 -165 F H 7.980 -165 F CA 62.380 -165 F HA 3.640 -165 F CB 38.180 -165 F HB3 2.690 -165 F HB2 2.810 -165 F HD1 6.240 -165 F HD2 6.240 -165 F HE1 5.670 -165 F HE2 5.670 -165 F HZ 5.400 -166 F N 121.200 -166 F H 8.650 -166 F CA 60.180 -166 F HA 4.120 -166 F CB 37.780 -166 F HB3 2.640 -166 F HB2 2.640 -166 F HD1 7.270 -166 F HD2 7.270 -166 F HE1 7.210 -166 F HE2 7.210 -166 F HZ 7.050 -167 M N 113.200 -167 M H 8.650 -167 M CA 59.180 -167 M HA 3.510 -167 M CB 34.180 -167 M HB3 2.070 -167 M HB2 1.630 -167 M CG 33.280 -167 M HG2 2.250 -167 M HG3 1.900 -167 M CE 17.080 -167 M HE 1.900 -168 T N 102.700 -168 T H 7.130 -168 T CA 60.880 -168 T HA 4.170 -168 T CB 70.080 -168 T HB 4.050 -168 T CG2 22.280 -168 T HG2 1.090 -169 H H 7.460 -169 H CA 54.480 -169 H HA 4.740 -169 H CB 27.780 -169 H HB3 3.560 -169 H HB2 2.200 -169 H HD2 6.940 -169 H HE1 8.130 -170 P CA 64.180 -170 P HA 5.030 -170 P CB 32.880 -170 P HB3 2.380 -170 P HB2 2.290 -170 P CG 26.980 -170 P HG2 2.070 -170 P HG3 2.070 -170 P CD 49.280 -170 P HD3 3.350 -170 P HD2 3.350 -171 E N 111.600 -171 E H 9.730 -171 E CA 57.880 -171 E HA 4.000 -171 E CB 26.580 -171 E HB3 2.440 -171 E HB2 2.440 -171 E CG 35.080 -171 E HG2 2.570 -171 E HG3 2.270 -172 R N 119.800 -172 R H 7.870 -172 R CA 55.080 -172 R HA 4.550 -172 R CB 32.680 -172 R HB3 1.810 -172 R HB2 1.670 -172 R CG 26.780 -172 R HG2 1.630 -172 R HG3 1.440 -172 R CD 43.080 -172 R HD2 3.230 -172 R HD3 3.230 -173 V N 122.400 -173 V H 8.410 -173 V CA 61.980 -173 V HA 4.370 -173 V CB 31.780 -173 V HB 1.950 -173 V CG1 22.580 -173 V HG1 0.980 -173 V CG2 21.180 -173 V HG2 0.770 -174 Y N 126.600 -174 Y H 9.480 -174 Y CA 57.680 -174 Y HA 5.100 -174 Y CB 42.480 -174 Y HB3 3.190 -174 Y HB2 2.840 -174 Y HD1 6.990 -174 Y HD2 6.990 -174 Y HE1 7.330 -174 Y HE2 7.330 -175 S N 117.600 -175 S H 9.290 -175 S CA 56.480 -175 S HA 5.050 -175 S CB 65.680 -175 S HB3 4.190 -175 S HB2 4.650 -176 R N 119.500 -176 R H 9.220 -176 R CA 61.680 -176 R HA 4.090 -176 R CB 29.480 -176 R HB3 2.020 -176 R HB2 2.020 -176 R CD 43.080 -176 R HD2 3.430 -176 R HD3 3.430 -177 E N 117.400 -177 E H 8.840 -177 E CA 60.180 -177 E HA 3.950 -177 E CB 29.080 -177 E HB3 2.160 -177 E HB2 1.990 -177 E CG 36.380 -177 E HG2 2.350 -177 E HG3 2.320 -178 Q N 118.100 -178 Q H 8.010 -178 Q CA 58.680 -178 Q HA 4.210 -178 Q CB 29.280 -178 Q HB3 2.220 -178 Q HB2 2.790 -178 Q HG2 2.530 -178 Q HG3 2.490 -178 Q NE2 112.100 -178 Q HE21 7.850 -178 Q HE22 7.070 -179 L N 119.100 -179 L H 8.460 -179 L CA 58.080 -179 L HA 3.620 -179 L CB 41.780 -179 L HB3 1.100 -179 L HB2 2.110 -179 L CG 26.680 -179 L HG 1.880 -179 L CD1 26.480 -179 L HD1 0.900 -179 L CD2 23.080 -179 L HD2 0.290 -180 L H 8.620 -180 L CA 58.480 -180 L HA 4.350 -180 L CB 41.280 -180 L HB3 1.580 -180 L HB2 1.870 -180 L CG 26.680 -180 L HG 1.520 -180 L CD1 24.880 -180 L HD1 0.630 -180 L CD2 23.380 -180 L HD2 0.340 -181 N H 7.810 -181 N CA 56.080 -181 N HA 4.260 -181 N CB 38.580 -181 N HB3 2.590 -181 N HB2 2.770 -181 N ND2 111.400 -181 N HD21 7.310 -181 N HD22 6.980 -182 H N 114.300 -182 H H 8.060 -182 H CA 58.980 -182 H HA 4.240 -182 H CB 30.980 -182 H HB3 2.360 -182 H HB2 2.070 -182 H HD2 6.560 -182 H HE1 7.940 -183 V N 116.700 -183 V H 8.310 -183 V CA 64.280 -183 V HA 3.570 -183 V CB 30.680 -183 V HB 1.910 -183 V CG1 21.880 -183 V HG1 0.230 -183 V CG2 19.880 -183 V HG2 -0.270 -184 W N 119.900 -184 W H 7.890 -184 W CA 61.580 -184 W HA 4.530 -184 W HB3 3.200 -184 W HB2 3.530 -184 W HD1 7.230 -184 W NE1 128.800 -184 W HE1 10.040 -184 W HE3 7.820 -184 W HZ2 6.530 -184 W HZ3 6.530 -184 W HH2 6.780 -185 G N 107.600 -185 G H 7.860 -185 G CA 45.180 -185 G HA2 4.300 -185 G HA3 4.010 -186 T N 110.700 -186 T H 8.080 -186 T CA 61.580 -186 T HA 4.460 -186 T CB 69.280 -186 T HB 4.310 -186 T CG2 21.080 -186 T HG2 1.200 -187 N N 119.600 -187 N H 8.520 -187 N CA 53.280 -187 N HA 4.740 -187 N CB 38.380 -187 N HB3 2.880 -187 N HB2 2.880 -187 N ND2 112.500 -187 N HD21 7.640 -187 N HD22 6.950 -188 V N 116.800 -188 V H 7.580 -188 V CA 61.280 -188 V HA 4.210 -188 V CB 33.180 -188 V HB 2.000 -188 V CG1 19.680 -188 V HG1 0.830 -188 V CG2 20.780 -188 V HG2 0.870 -189 Y N 123.800 -189 Y H 8.440 -189 Y CA 57.880 -189 Y HA 4.580 -189 Y CB 37.980 -189 Y HB3 3.010 -189 Y HB2 2.950 -189 Y HD1 7.100 -189 Y HD2 7.100 -189 Y HE1 6.820 -189 Y HE2 6.820 -190 V N 122.000 -190 V H 7.450 -190 V CA 60.580 -190 V HA 4.060 -190 V CB 33.880 -190 V HB 1.770 -190 V CG1 19.680 -190 V HG1 0.570 -190 V CG2 21.080 -190 V HG2 0.610 -191 E N 121.800 -191 E H 8.290 -191 E CA 55.780 -191 E HA 4.290 -191 E CB 30.480 -191 E HB3 2.190 -191 E HB2 1.990 -191 E CG 36.080 -191 E HG2 2.340 -191 E HG3 2.340 -192 D N 122.700 -192 D H 8.670 -192 D CA 56.880 -192 D HA 4.220 -192 D CB 39.980 -192 D HB3 2.700 -192 D HB2 2.630 -193 R N 116.500 -193 R H 8.350 -193 R CA 57.380 -193 R HA 4.350 -193 R CB 29.280 -193 R HB3 1.950 -193 R HB2 1.950 -193 R CG 26.680 -193 R HG2 1.650 -193 R HG3 1.650 -193 R CD 43.080 -193 R HD2 3.210 -193 R HD3 3.210 -194 T N 116.100 -194 T H 7.840 -194 T CA 65.880 -194 T HA 3.990 -194 T CB 68.980 -194 T HB 3.990 -194 T CG2 21.580 -194 T HG2 1.030 -195 V N 120.100 -195 V H 7.750 -195 V CA 66.780 -195 V HA 3.560 -195 V CB 31.380 -195 V HB 2.160 -195 V CG1 22.380 -195 V HG1 0.780 -195 V CG2 21.780 -195 V HG2 0.980 -196 D N 117.900 -196 D H 7.810 -196 D CA 57.780 -196 D HA 4.260 -196 D CB 40.380 -196 D HB3 2.790 -196 D HB2 2.870 -197 V N 119.000 -197 V H 8.040 -197 V CA 66.180 -197 V HA 3.660 -197 V CB 31.680 -197 V HB 2.180 -197 V CG1 22.280 -197 V HG1 1.070 -197 V CG2 19.780 -197 V HG2 0.620 -198 H N 117.700 -198 H H 7.690 -198 H CA 60.780 -198 H HA 4.380 -198 H CB 28.680 -198 H HB3 3.160 -198 H HB2 3.300 -198 H HD2 7.440 -198 H HE1 8.090 -199 I N 122.300 -199 I H 8.730 -199 I CA 62.980 -199 I HA 3.840 -199 I CB 34.780 -199 I HB 2.190 -199 I CG1 26.880 -199 I HG12 1.380 -199 I HG13 0.720 -199 I CG2 15.880 -199 I HG2 0.690 -199 I CD1 10.180 -199 I HD1 0.410 -200 R N 119.900 -200 R H 8.030 -200 R CA 60.180 -200 R HA 4.140 -200 R CB 29.580 -200 R HB3 2.080 -200 R HB2 2.080 -200 R CG 27.680 -200 R HG2 1.930 -200 R HG3 1.720 -200 R CD 43.580 -200 R HD2 3.290 -200 R HD3 3.340 -201 R N 118.900 -201 R H 8.140 -201 R CA 59.780 -201 R HA 4.120 -201 R CB 30.380 -201 R HB3 1.970 -201 R HB2 2.130 -201 R CG 27.680 -201 R HG2 1.880 -201 R HG3 1.670 -201 R CD 43.680 -201 R HD2 3.130 -201 R HD3 3.000 -202 L N 123.200 -202 L H 8.800 -202 L CA 58.080 -202 L HA 4.220 -202 L CB 41.480 -202 L HB3 2.430 -202 L HB2 1.630 -202 L CG 27.380 -202 L HG 1.680 -202 L CD1 23.680 -202 L HD1 1.150 -202 L CD2 25.880 -202 L HD2 1.110 -203 R N 117.000 -203 R H 8.720 -203 R CA 61.580 -203 R HA 3.730 -203 R CB 29.880 -203 R HB3 2.130 -203 R HB2 2.070 -203 R CG 29.680 -203 R HG2 2.010 -203 R HG3 1.690 -203 R CD 43.880 -203 R HD2 3.330 -203 R HD3 3.330 -203 R NE 84.200 -203 R HE 6.610 -204 K N 115.900 -204 K H 7.920 -204 K CA 58.480 -204 K HA 4.190 -204 K CB 31.280 -204 K HB3 2.030 -204 K HB2 2.030 -204 K CG 24.180 -204 K HG2 1.620 -204 K HG3 1.620 -204 K CD 27.980 -204 K HD2 1.780 -204 K HD3 1.780 -204 K CE 41.780 -204 K HE2 3.050 -204 K HE3 3.050 -205 A N 120.800 -205 A H 7.950 -205 A CA 54.080 -205 A HA 4.360 -205 A CB 18.580 -205 A HB 1.740 -206 L N 112.600 -206 L H 7.670 -206 L CA 54.280 -206 L HA 4.500 -206 L CB 42.680 -206 L HB3 1.670 -206 L HB2 1.770 -206 L CG 26.080 -206 L HG 2.020 -206 L CD1 25.780 -206 L HD1 0.850 -206 L CD2 22.780 -206 L HD2 0.850 -207 E H 7.720 -207 E CA 60.380 -207 E HA 4.430 -207 E CB 28.380 -207 E HB3 2.330 -207 E HB2 2.180 -207 E CG 36.680 -207 E HG2 2.820 -207 E HG3 2.260 -208 P CA 67.280 -208 P HA 4.380 -208 P HB3 2.490 -208 P HB2 1.810 -208 P CG 27.980 -208 P HG2 2.250 -208 P HG3 2.090 -208 P CD 50.680 -208 P HD3 3.910 -208 P HD2 3.650 -209 G N 104.500 -209 G H 8.680 -209 G CA 44.780 -209 G HA2 4.430 -209 G HA3 3.850 -210 G N 107.400 -210 G H 8.460 -210 G CA 45.380 -210 G HA2 4.070 -210 G HA3 4.070 -211 H N 116.100 -211 H H 7.410 -211 H CA 59.580 -211 H HA 4.270 -211 H CB 30.980 -211 H HB3 3.650 -211 H HB2 3.100 -211 H HD2 7.360 -212 D H 9.400 -212 D CA 56.780 -212 D HA 3.980 -212 D CB 39.180 -212 D HB3 3.080 -212 D HB2 2.420 -213 R N 115.500 -213 R H 6.990 -213 R CA 57.080 -213 R HA 4.070 -213 R CB 29.580 -213 R HB3 1.620 -213 R HB2 1.420 -213 R CG 26.480 -213 R HG2 1.580 -213 R HG3 1.490 -213 R CD 42.980 -213 R HD2 3.100 -213 R HD3 2.950 -213 R NE 84.500 -213 R HE 7.180 -214 M N 115.500 -214 M H 7.570 -214 M CA 57.380 -214 M HA 4.250 -214 M CB 34.080 -214 M HB3 1.200 -214 M HB2 1.670 -214 M CG 33.380 -214 M HG2 2.380 -214 M HG3 2.360 -214 M CE 18.280 -214 M HE 2.000 -215 V N 116.000 -215 V H 7.170 -215 V CA 61.580 -215 V HA 3.970 -215 V CB 30.980 -215 V HB 2.240 -215 V CG1 20.180 -215 V HG1 0.890 -215 V CG2 21.280 -215 V HG2 0.760 -216 Q N 128.100 -216 Q H 9.330 -216 Q CA 55.180 -216 Q HA 4.700 -216 Q CB 29.680 -216 Q HB3 1.990 -216 Q HB2 1.990 -216 Q HG2 2.350 -216 Q HG3 2.350 -216 Q NE2 109.800 -216 Q HE21 7.300 -216 Q HE22 7.000 -217 T N 120.400 -217 T H 9.090 -217 T CA 62.480 -217 T HA 4.450 -217 T CB 69.380 -217 T HB 4.190 -217 T CG2 22.280 -217 T HG2 1.160 -218 V N 129.500 -218 V H 8.740 -218 V CA 61.180 -218 V HA 4.170 -218 V CB 31.180 -218 V HB 1.610 -218 V CG1 20.680 -218 V HG1 0.760 -218 V CG2 19.680 -218 V HG2 0.850 -219 R H 8.970 -219 R CA 58.080 -219 R HA 3.950 -219 R HB3 3.270 -219 R HB2 1.680 -220 G CA 45.680 -220 G HA2 4.270 -220 G HA3 3.860 -221 T N 112.300 -221 T H 8.100 -221 T CA 63.280 -221 T HA 4.480 -221 T HB 3.930 -221 T CG2 21.680 -221 T HG2 1.170 -222 G N 108.200 -222 G H 7.870 -222 G CA 45.580 -222 G HA2 4.400 -222 G HA3 4.400 -223 Y N 121.100 -223 Y H 9.340 -223 Y CA 57.180 -223 Y HA 5.750 -223 Y CB 44.480 -223 Y HB3 3.200 -223 Y HB2 2.830 -223 Y HD1 7.030 -223 Y HD2 7.030 -223 Y HE1 6.790 -223 Y HE2 6.790 -224 R N 118.900 -224 R H 9.180 -224 R CA 54.180 -224 R HA 5.270 -224 R CB 36.280 -224 R HB3 1.620 -224 R HB2 1.570 -224 R CG 26.480 -224 R HG2 1.570 -224 R HG3 1.310 -224 R CD 43.880 -224 R HD2 3.060 -224 R HD3 2.970 -224 R NE 122.700 -224 R HE 6.930 -225 F N 127.100 -225 F H 9.570 -225 F CA 55.280 -225 F HA 5.520 -225 F CB 41.780 -225 F HB3 3.080 -225 F HB2 2.230 -225 F HD1 6.690 -225 F HD2 6.690 -225 F HE1 7.170 -225 F HE2 7.170 -225 F HZ 7.110 -226 S N 121.100 -226 S H 8.900 -226 S CA 55.480 -226 S HA 4.990 -226 S CB 65.180 -226 S HB3 3.420 -226 S HB2 3.420 -227 T N 113.500 -227 T H 8.710 -227 T CA 61.580 -227 T HA 4.230 -227 T CB 68.980 -227 T HB 4.490 -227 T CG2 21.980 -227 T HG2 1.310 -228 R N 123.100 -228 R H 8.430 -228 R CA 55.480 -228 R HA 4.300 -228 R CB 29.980 -228 R HB3 1.750 -228 R HB2 1.690 -228 R CG 26.580 -228 R HG2 1.560 -228 R HG3 1.520 -228 R CD 43.180 -228 R HD2 3.140 -228 R HD3 3.140 -229 F H 7.560 -229 F HA 4.260 -229 F HB3 2.960 -229 F HB2 2.960 - -S2 - -pH -6.80 diff --git a/train_model/shifts/R039_bmr4438.tab b/train_model/shifts/R039_bmr4438.tab deleted file mode 100644 index a00c943..0000000 --- a/train_model/shifts/R039_bmr4438.tab +++ /dev/null @@ -1,1053 +0,0 @@ -DATA SEQUENCE SASDGFKANLVFKEIEKKLEEEGEQFVKKIGGIFAFKVKDGPGGKEATWVVDVKNGKGSVLPNSDKKADCTITMADSDFLALMTGKMNPQSAFFQGKLKITGNGLAMKLQNLQLQPGNAKL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -2 S N 118.010 -2 S H 8.410 -2 S CA 57.950 -2 S HA 4.510 -2 S CB 63.850 -2 S HB2 3.880 -2 S HB3 3.880 -3 A N 126.610 -3 A H 8.460 -3 A CA 53.450 -3 A HA 4.260 -3 A HB 1.390 -3 A CB 18.750 -4 S N 112.810 -4 S H 8.090 -4 S CA 58.250 -4 S HA 4.320 -4 S CB 63.150 -4 S HB2 3.490 -4 S HB3 3.830 -5 D N 122.410 -5 D H 7.940 -5 D CA 55.650 -5 D HA 4.540 -5 D HB2 2.720 -5 D HB3 2.720 -6 G N 108.210 -6 G H 8.490 -6 G CA 45.350 -6 G HA2 4.020 -6 G HA3 4.020 -7 F N 120.910 -7 F H 8.030 -7 F CA 58.250 -7 F HA 4.450 -7 F CB 37.850 -7 F HB2 3.380 -7 F HB3 3.380 -7 F HD1 7.460 -7 F HD2 7.460 -7 F HE1 7.330 -7 F HE2 7.330 -7 F HZ 6.850 -8 K N 134.210 -8 K H 12.220 -8 K CA 58.950 -8 K HA 4.110 -8 K CB 31.450 -8 K HB2 1.800 -8 K HB3 1.800 -9 A N 120.410 -9 A H 10.700 -9 A CA 54.350 -9 A HA 3.700 -9 A HB 1.290 -9 A CB 19.750 -10 N N 114.210 -10 N H 7.570 -10 N CA 56.950 -10 N HA 4.390 -10 N CB 39.250 -10 N HB2 3.090 -10 N HB3 2.980 -10 N ND2 113.600 -10 N HD21 7.850 -10 N HD22 7.360 -11 L N 117.610 -11 L H 7.550 -11 L CA 57.550 -11 L HA 4.010 -11 L CB 41.350 -11 L HB2 1.540 -11 L HB3 1.900 -11 L CG 26.850 -11 L HG 1.760 -11 L HD1 0.950 -11 L HD2 0.850 -11 L CD1 24.550 -11 L CD2 23.450 -12 V N 117.610 -12 V H 6.750 -12 V CA 64.850 -12 V HA 3.320 -12 V CB 31.050 -12 V HB 1.680 -12 V HG1 0.090 -12 V HG2 0.560 -12 V CG1 20.450 -12 V CG2 21.750 -13 F N 117.110 -13 F H 7.620 -13 F CA 63.450 -13 F HA 3.890 -13 F CB 37.650 -13 F HB2 2.280 -13 F HB3 2.830 -13 F HD1 5.890 -13 F HD2 5.890 -13 F HE1 7.060 -13 F HE2 7.060 -14 K N 120.410 -14 K H 8.040 -14 K CA 58.950 -14 K HA 4.250 -14 K CB 31.350 -14 K HB2 1.890 -14 K HB3 1.990 -14 K CG 24.250 -14 K HG2 1.570 -14 K HG3 1.570 -14 K CD 28.450 -14 K HD2 1.740 -14 K HD3 1.740 -14 K HE2 3.070 -14 K HE3 3.070 -15 E N 119.510 -15 E H 7.320 -15 E CA 58.650 -15 E HA 4.160 -15 E CB 28.850 -15 E HB2 2.050 -15 E HB3 2.050 -15 E CG 35.650 -15 E HG2 2.250 -15 E HG3 2.330 -16 I N 121.410 -16 I H 8.370 -16 I CA 65.750 -16 I HA 3.430 -16 I CB 37.550 -16 I HB 1.820 -16 I HG2 0.710 -16 I CG2 16.850 -16 I CG1 28.850 -16 I HG12 0.790 -16 I HG13 1.650 -16 I HD1 0.380 -16 I CD1 12.850 -17 E N 120.010 -17 E H 8.450 -17 E CA 60.150 -17 E HA 3.770 -17 E CB 29.750 -17 E HB2 2.170 -17 E HB3 2.290 -17 E CG 36.250 -17 E HG2 2.440 -17 E HG3 2.440 -18 K N 119.010 -18 K H 7.450 -18 K CA 58.850 -18 K HA 4.120 -18 K CB 32.050 -18 K HB2 1.940 -18 K HB3 1.940 -19 K N 120.010 -19 K H 7.910 -19 K CA 58.250 -19 K HA 4.160 -19 K CB 31.450 -19 K HB2 1.790 -19 K HB3 1.730 -19 K HG2 1.380 -19 K HG3 1.380 -20 L N 118.010 -20 L H 8.460 -20 L CA 56.650 -20 L HA 3.940 -20 L CB 39.450 -20 L HB2 1.750 -20 L HB3 1.870 -20 L CG 26.050 -20 L HG 1.840 -20 L HD1 0.630 -20 L HD2 0.650 -20 L CD1 21.950 -20 L CD2 25.650 -21 E N 121.110 -21 E H 8.050 -21 E CA 59.350 -21 E HA 4.040 -21 E CB 29.050 -21 E HB2 2.200 -21 E HB3 2.300 -21 E CG 35.950 -21 E HG2 2.320 -21 E HG3 2.480 -22 E N 116.810 -22 E H 7.700 -22 E CA 58.250 -22 E HA 4.300 -22 E CB 31.050 -22 E HB2 2.170 -22 E HB3 2.170 -22 E CG 35.950 -22 E HG2 2.290 -22 E HG3 2.520 -23 E N 116.610 -23 E H 8.630 -23 E CA 55.650 -23 E HA 4.870 -23 E HB2 1.930 -23 E HB3 2.310 -23 E HG2 2.220 -23 E HG3 2.220 -24 G N 110.510 -24 G H 8.220 -24 G CA 49.750 -24 G HA2 5.160 -24 G HA3 3.880 -25 E N 120.010 -25 E H 9.380 -25 E CA 59.850 -25 E HA 4.080 -25 E CB 29.050 -25 E HB2 2.020 -25 E HB3 2.020 -25 E CG 36.550 -25 E HG2 2.260 -25 E HG3 2.340 -26 Q N 116.910 -26 Q H 8.000 -26 Q CA 57.950 -26 Q HA 4.100 -26 Q CB 28.150 -26 Q HB2 2.150 -26 Q HB3 2.020 -26 Q CG 33.650 -26 Q HG2 2.390 -26 Q HG3 2.390 -26 Q NE2 111.800 -26 Q HE21 7.510 -26 Q HE22 6.830 -27 F N 119.610 -27 F H 7.690 -27 F CA 61.950 -27 F HA 4.130 -27 F CB 39.150 -27 F HB2 2.880 -27 F HB3 3.120 -27 F HD1 7.100 -27 F HD2 7.100 -27 F HE1 7.340 -27 F HE2 7.340 -28 V N 120.410 -28 V H 8.490 -28 V CA 65.350 -28 V HA 3.870 -28 V CB 31.050 -28 V HB 2.000 -28 V HG1 0.640 -28 V HG2 0.700 -28 V CG1 20.950 -28 V CG2 21.750 -29 K N 117.810 -29 K H 7.510 -29 K CA 58.550 -29 K HA 3.990 -29 K CB 32.450 -29 K HB2 1.870 -29 K HB3 1.870 -29 K HG2 1.440 -29 K HG3 1.560 -29 K HD2 1.650 -29 K HD3 1.650 -30 K N 115.710 -30 K H 7.540 -30 K CA 57.850 -30 K HA 4.170 -30 K CB 33.650 -30 K HB2 1.800 -30 K HB3 1.800 -30 K HG2 1.440 -30 K HG3 1.550 -31 I N 118.010 -31 I H 8.110 -31 I CA 63.450 -31 I HA 4.120 -31 I HB 2.130 -31 I HG2 0.980 -31 I CG2 18.750 -31 I CG1 27.550 -31 I HG12 1.010 -31 I HG13 1.800 -31 I HD1 0.890 -31 I CD1 13.550 -32 G N 107.610 -32 G H 7.860 -32 G CA 48.550 -32 G HA2 4.240 -32 G HA3 3.890 -33 G N 103.310 -33 G H 6.980 -33 G CA 44.950 -33 G HA2 4.340 -33 G HA3 3.440 -34 I N 119.510 -34 I H 8.920 -34 I CA 60.750 -34 I HA 4.800 -34 I CB 39.750 -34 I HB 1.540 -34 I HG2 0.760 -34 I CG2 17.750 -34 I CG1 28.250 -34 I HG12 0.920 -34 I HG13 1.570 -34 I HD1 0.800 -34 I CD1 13.650 -35 F N 126.610 -35 F H 9.190 -35 F CA 56.350 -35 F HA 5.050 -35 F CB 43.650 -35 F HB2 2.250 -35 F HB3 2.900 -35 F HD1 7.000 -35 F HD2 7.000 -35 F HE1 6.930 -35 F HE2 6.930 -36 A N 123.910 -36 A H 8.680 -36 A CA 50.450 -36 A HA 5.250 -36 A HB 1.330 -36 A CB 20.650 -37 F N 120.610 -37 F H 9.560 -37 F CA 56.250 -37 F HA 5.440 -37 F CB 41.050 -37 F HB2 3.100 -37 F HB3 2.720 -37 F HD1 7.220 -37 F HD2 7.220 -37 F HE1 7.130 -37 F HE2 7.130 -37 F HZ 6.710 -38 K N 126.810 -38 K H 9.330 -38 K CA 55.150 -38 K HA 4.820 -38 K CB 31.350 -38 K HB2 1.790 -38 K HB3 1.890 -38 K HG2 1.210 -38 K HG3 1.210 -38 K HD2 1.480 -38 K HD3 1.480 -39 V N 125.710 -39 V H 9.140 -39 V CA 61.250 -39 V HA 5.050 -39 V CB 32.150 -39 V HB 2.280 -39 V HG1 1.290 -39 V HG2 0.640 -39 V CG1 22.550 -39 V CG2 20.350 -40 K N 124.410 -40 K H 8.490 -40 K CA 53.750 -40 K HA 4.930 -40 K CB 34.550 -40 K HB2 1.870 -40 K HB3 1.690 -40 K HG2 1.330 -40 K HG3 1.330 -40 K HD2 1.580 -40 K HD3 1.580 -41 D N 117.610 -41 D H 9.250 -41 D CA 55.450 -41 D HA 4.240 -41 D HB2 3.020 -41 D HB3 2.710 -42 G H 8.520 -42 G CA 44.050 -42 G HA2 3.860 -42 G HA3 2.920 -43 P CD 48.650 -43 P CA 63.350 -43 P HA 4.270 -43 P HB2 1.790 -43 P HB3 2.150 -43 P CG 27.550 -43 P HG2 1.720 -43 P HG3 1.820 -43 P HD2 2.270 -43 P HD3 2.880 -44 G N 113.310 -44 G H 8.980 -44 G CA 46.150 -44 G HA2 3.900 -44 G HA3 3.900 -45 G N 108.310 -45 G H 8.350 -45 G CA 45.350 -45 G HA2 4.180 -45 G HA3 3.810 -46 K N 121.010 -46 K H 6.990 -46 K CA 56.650 -46 K HA 4.280 -46 K CB 33.950 -46 K HB2 1.750 -46 K HB3 2.020 -46 K CG 25.550 -46 K HG2 1.550 -46 K HG3 1.630 -47 E N 117.610 -47 E H 8.180 -47 E CA 53.750 -47 E HA 5.700 -47 E CB 33.750 -47 E HB2 2.020 -47 E HB3 2.020 -47 E CG 36.050 -47 E HG2 2.190 -47 E HG3 2.190 -48 A N 125.710 -48 A H 8.910 -48 A CA 51.150 -48 A HA 4.460 -48 A HB 0.450 -48 A CB 22.350 -49 T N 113.310 -49 T H 7.960 -49 T CA 60.250 -49 T HA 5.700 -49 T CB 71.550 -49 T HB 3.840 -49 T HG2 1.030 -49 T CG2 21.050 -50 W N 125.710 -50 W H 9.000 -50 W CA 58.150 -50 W HA 4.700 -50 W CB 35.350 -50 W HB2 2.010 -50 W HB3 2.310 -50 W NE1 128.000 -50 W HD1 6.080 -50 W HE3 7.060 -50 W HE1 10.220 -50 W HZ3 6.370 -50 W HZ2 7.370 -50 W HH2 6.440 -51 V N 121.910 -51 V H 8.500 -51 V CA 60.850 -51 V HA 5.170 -51 V CB 33.950 -51 V HB 2.030 -51 V HG1 0.800 -51 V HG2 0.950 -51 V CG1 20.950 -51 V CG2 22.250 -52 V N 127.110 -52 V H 9.640 -52 V CA 61.450 -52 V HA 4.890 -52 V CB 34.050 -52 V HB 2.380 -52 V HG1 1.040 -52 V HG2 1.250 -52 V CG1 21.050 -52 V CG2 22.650 -53 D N 129.610 -53 D H 9.280 -53 D CA 53.550 -53 D HA 4.770 -53 D CB 41.350 -53 D HB2 2.230 -53 D HB3 3.350 -54 V N 122.010 -54 V H 8.010 -54 V CA 59.950 -54 V HA 4.510 -54 V CB 29.450 -54 V HB 2.600 -54 V HG1 0.990 -54 V HG2 1.140 -54 V CG1 25.250 -54 V CG2 21.050 -55 K N 119.710 -55 K H 9.040 -55 K CA 57.050 -55 K HA 4.280 -55 K CB 37.450 -55 K HB2 1.030 -55 K HB3 1.680 -55 K CG 25.150 -55 K HG2 1.060 -55 K HG3 1.240 -55 K HD2 1.540 -55 K HD3 1.540 -56 N N 118.510 -56 N H 9.060 -56 N CA 52.750 -56 N HA 4.780 -56 N HB2 2.870 -56 N HB3 2.470 -56 N ND2 119.400 -56 N HD21 9.390 -56 N HD22 7.110 -57 G N 112.910 -57 G H 8.850 -57 G CA 47.350 -57 G HA2 3.800 -57 G HA3 3.690 -58 K N 125.310 -58 K H 8.550 -58 K CA 54.950 -58 K HA 4.230 -58 K HB2 1.760 -58 K HB3 2.070 -58 K HG2 1.450 -58 K HG3 1.520 -59 G N 105.310 -59 G H 7.790 -59 G CA 44.350 -59 G HA2 4.260 -59 G HA3 4.260 -60 S N 112.810 -60 S H 9.000 -60 S CA 58.150 -60 S HA 4.710 -60 S CB 66.050 -60 S HB2 3.710 -60 S HB3 3.980 -61 V N 122.810 -61 V H 9.010 -61 V CA 62.350 -61 V HA 4.650 -61 V CB 33.050 -61 V HB 2.130 -61 V HG1 1.010 -61 V HG2 1.070 -61 V CG1 21.650 -61 V CG2 21.750 -62 L H 9.510 -62 L CA 51.250 -62 L HA 5.090 -62 L CB 43.650 -62 L HB2 1.940 -62 L HB3 1.430 -62 L CG 25.950 -62 L HG 1.520 -62 L HD1 0.900 -62 L HD2 0.930 -62 L CD1 25.750 -62 L CD2 23.750 -63 P CD 50.950 -63 P CA 62.450 -63 P HA 3.950 -63 P CB 31.450 -63 P HB2 1.560 -63 P HB3 1.720 -63 P CG 27.150 -63 P HG2 1.910 -63 P HG3 2.060 -63 P HD2 3.810 -63 P HD3 3.810 -64 N N 118.310 -64 N H 8.320 -64 N CA 53.750 -64 N HA 4.080 -64 N CB 37.150 -64 N HB2 2.570 -64 N HB3 2.780 -64 N ND2 114.000 -64 N HD21 7.480 -64 N HD22 6.750 -65 S N 110.210 -65 S H 6.560 -65 S CA 57.350 -65 S HA 4.300 -65 S CB 64.850 -65 S HB2 3.310 -65 S HB3 3.690 -66 D N 125.710 -66 D H 8.160 -66 D CA 52.750 -66 D HA 4.590 -66 D CB 40.450 -66 D HB2 2.540 -66 D HB3 2.740 -67 K N 122.510 -67 K H 7.970 -67 K CA 56.950 -67 K HA 3.880 -67 K CB 32.850 -67 K HB2 1.600 -67 K HB3 1.600 -67 K CG 24.650 -67 K HG2 1.390 -67 K HG3 1.390 -68 K N 123.410 -68 K H 7.960 -68 K CA 56.950 -68 K HA 3.930 -68 K CB 31.950 -68 K HB2 1.650 -68 K HB3 1.650 -68 K HG2 1.390 -68 K HG3 1.310 -69 A N 126.610 -69 A H 8.260 -69 A CA 49.950 -69 A HA 4.220 -69 A HB 1.180 -69 A CB 22.950 -70 D N 119.510 -70 D H 8.460 -70 D CA 56.250 -70 D HA 4.440 -70 D CB 43.250 -70 D HB2 2.580 -70 D HB3 2.450 -71 C N 116.310 -71 C H 7.510 -71 C CA 56.950 -71 C HA 5.010 -71 C CB 30.150 -71 C HB2 2.550 -71 C HB3 2.710 -72 T N 122.310 -72 T H 8.780 -72 T CA 61.650 -72 T HA 5.280 -72 T CB 70.050 -72 T HB 3.920 -72 T HG2 0.990 -72 T CG2 20.050 -73 I N 130.910 -73 I H 9.280 -73 I CA 59.550 -73 I HA 4.930 -73 I CB 39.850 -73 I HB 1.830 -73 I HG2 1.000 -73 I CG2 18.150 -73 I CG1 28.850 -73 I HG12 1.170 -73 I HG13 1.510 -73 I HD1 0.860 -73 I CD1 14.450 -74 T N 124.710 -74 T H 9.010 -74 T CA 61.550 -74 T HA 5.800 -74 T CB 70.050 -74 T HB 3.920 -74 T HG2 1.200 -74 T CG2 20.350 -75 M N 124.210 -75 M H 8.690 -75 M CA 55.450 -75 M HA 4.790 -75 M CB 40.050 -75 M HB2 2.100 -75 M HB3 2.460 -75 M CG 32.450 -75 M HG2 2.670 -75 M HG3 3.080 -76 A N 123.810 -76 A H 9.630 -76 A CA 51.950 -76 A HA 4.620 -76 A HB 1.640 -76 A CB 19.150 -77 D N 124.210 -77 D H 9.060 -77 D CA 58.850 -77 D HA 4.550 -77 D CB 42.750 -77 D HB2 2.630 -77 D HB3 2.690 -78 S N 110.910 -78 S H 9.050 -78 S CA 62.150 -78 S HA 3.990 -78 S CB 62.150 -78 S HB2 3.920 -78 S HB3 3.920 -79 D N 122.010 -79 D H 6.980 -79 D CA 56.650 -79 D HA 4.530 -79 D CB 40.850 -79 D HB2 2.510 -79 D HB3 2.930 -80 F N 123.310 -80 F H 9.050 -80 F CA 61.550 -80 F HA 4.330 -80 F CB 38.550 -80 F HB2 3.120 -80 F HB3 3.190 -80 F HD1 7.090 -80 F HD2 7.090 -80 F HE1 6.540 -80 F HE2 6.540 -80 F HZ 5.870 -81 L N 118.510 -81 L H 7.890 -81 L CA 57.950 -81 L HA 3.590 -81 L CB 41.050 -81 L HB2 1.310 -81 L HB3 1.860 -81 L CG 26.850 -81 L HG 1.450 -81 L HD1 0.750 -81 L HD2 0.890 -81 L CD1 23.350 -81 L CD2 25.250 -82 A N 121.410 -82 A H 7.390 -82 A CA 54.950 -82 A HA 3.800 -82 A HB 1.470 -82 A CB 18.150 -83 L N 119.010 -83 L H 8.500 -83 L CA 58.050 -83 L HA 4.120 -83 L HB2 1.470 -83 L HB3 1.650 -84 M N 114.410 -84 M H 8.060 -84 M CA 55.150 -84 M HA 4.330 -84 M HB2 1.360 -84 M HB3 1.570 -84 M HE 1.430 -84 M CE 15.250 -85 T N 106.210 -85 T H 7.380 -85 T CA 61.150 -85 T HA 4.550 -85 T HB 4.430 -85 T HG2 1.070 -85 T CG2 21.450 -86 G N 107.710 -86 G H 7.510 -86 G CA 46.050 -86 G HA2 4.090 -86 G HA3 3.860 -87 K N 118.510 -87 K H 8.300 -87 K CA 56.350 -87 K HA 4.240 -87 K CB 32.150 -87 K HB2 1.920 -87 K HB3 1.600 -88 M H 7.230 -88 M CA 54.150 -88 M HA 4.490 -88 M CB 36.350 -88 M HB2 1.650 -88 M HB3 1.790 -88 M CG 31.150 -88 M HG2 2.250 -88 M HG3 2.320 -89 N CA 50.850 -89 N HA 5.050 -89 N CB 38.950 -89 N HB2 2.830 -89 N HB3 2.990 -89 N ND2 114.200 -89 N HD21 7.800 -89 N HD22 7.100 -90 P CD 50.450 -90 P CA 65.650 -90 P HA 4.010 -90 P HB2 2.120 -90 P HB3 2.120 -90 P CG 27.550 -90 P HG2 1.830 -90 P HG3 2.200 -90 P HD2 3.910 -90 P HD3 3.910 -91 Q HA 3.930 -92 S N 115.710 -92 S H 8.120 -92 S CA 60.950 -92 S HA 4.370 -92 S CB 62.450 -92 S HB2 3.950 -92 S HB3 4.000 -93 A N 122.810 -93 A H 8.250 -93 A HA 4.010 -93 A HB 1.370 -94 F N 120.010 -94 F H 8.460 -94 F HA 4.610 -94 F HB2 3.130 -94 F HB3 3.230 -94 F HD1 7.020 -94 F HD2 7.020 -94 F HE1 7.360 -94 F HE2 7.360 -95 F N 122.010 -95 F H 8.580 -95 F CA 60.650 -95 F HA 4.310 -95 F CB 38.550 -95 F HB2 3.330 -95 F HB3 3.330 -95 F HD1 7.390 -95 F HD2 7.390 -95 F HE1 7.440 -95 F HE2 7.440 -96 Q N 114.710 -96 Q H 8.120 -96 Q CA 56.250 -96 Q HA 4.260 -96 Q HB2 1.970 -96 Q HB3 2.310 -96 Q CG 34.250 -96 Q HG2 2.470 -96 Q HG3 2.730 -96 Q NE2 109.800 -96 Q HE21 7.270 -96 Q HE22 6.740 -97 G N 107.610 -97 G H 7.750 -97 G CA 45.750 -97 G HA2 4.090 -97 G HA3 3.870 -98 K N 116.610 -98 K H 8.060 -98 K CA 56.250 -98 K HA 4.300 -98 K CB 34.050 -98 K HB2 1.580 -98 K HB3 1.810 -98 K HG2 1.310 -98 K HG3 1.390 -99 L N 120.010 -99 L H 7.080 -99 L CA 54.050 -99 L HA 4.810 -99 L CB 45.650 -99 L HB2 1.340 -99 L HB3 1.550 -99 L HG 1.590 -99 L HD1 0.880 -99 L HD2 0.960 -99 L CD1 47.250 -100 K N 125.710 -100 K H 8.130 -100 K CA 54.850 -100 K HA 4.830 -100 K CB 34.350 -100 K HB2 1.880 -100 K HB3 1.770 -100 K HG2 1.350 -100 K HG3 1.400 -101 I N 124.010 -101 I H 8.690 -101 I CA 59.950 -101 I HA 5.120 -101 I CB 41.750 -101 I HB 1.590 -101 I HG2 0.710 -101 I CG2 17.750 -101 I CG1 27.850 -101 I HG12 0.890 -101 I HG13 1.560 -101 I HD1 0.650 -101 I CD1 14.350 -102 T N 119.510 -102 T H 8.860 -102 T CA 60.250 -102 T HA 4.640 -102 T HB 4.180 -102 T HG2 1.190 -102 T CG2 21.350 -103 G N 110.910 -103 G H 8.720 -103 G CA 44.750 -103 G HA2 4.440 -103 G HA3 3.670 -104 N H 8.280 -104 N HA 4.500 -104 N HB2 2.730 -104 N HB3 2.730 -106 G N 107.110 -106 G H 8.290 -106 G CA 46.750 -106 G HA2 3.800 -106 G HA3 3.800 -107 L N 121.910 -107 L H 7.380 -107 L CA 56.650 -107 L HA 4.090 -107 L CB 41.050 -107 L HB2 1.440 -107 L HB3 1.440 -107 L HG 1.370 -107 L HD1 0.660 -107 L HD2 0.690 -107 L CD1 24.650 -108 A N 120.410 -108 A H 7.540 -108 A CA 55.450 -108 A HA 4.080 -108 A HB 1.510 -108 A CB 18.550 -109 M N 113.010 -109 M H 7.620 -109 M HA 4.370 -109 M HB2 2.180 -109 M HB3 2.180 -109 M CG 32.450 -109 M HG2 2.640 -109 M HG3 2.820 -109 M HE 1.950 -109 M CE 17.150 -110 K N 121.410 -110 K H 7.870 -110 K HA 3.810 -110 K HB2 1.630 -110 K HB3 1.750 -111 L N 118.010 -111 L H 8.020 -111 L HA 4.400 -111 L HB2 2.120 -111 L HB3 2.290 -112 Q N 116.510 -112 Q H 7.990 -112 Q CA 58.150 -112 Q HA 4.100 -113 N N 115.710 -113 N H 7.830 -113 N CA 55.550 -113 N HA 4.540 -113 N CB 37.950 -113 N HB2 2.680 -113 N HB3 2.760 -114 L N 118.010 -114 L H 7.820 -114 L CA 54.350 -114 L HA 4.190 -114 L HB2 1.480 -114 L HB3 1.480 -114 L HD1 0.580 -114 L HD2 0.510 -114 L CD1 24.950 -114 L CD2 22.850 -115 Q N 115.710 -115 Q H 6.960 -115 Q CA 56.250 -115 Q HA 4.000 -116 L N 122.810 -116 L H 8.260 -116 L CA 54.750 -116 L HA 4.220 -116 L CB 41.750 -116 L HB2 1.470 -116 L HB3 1.470 -116 L HG 1.560 -116 L HD1 0.720 -116 L HD2 0.690 -116 L CD1 25.250 -116 L CD2 23.250 -117 Q H 8.240 -117 Q CA 53.050 -117 Q HA 4.570 -117 Q CB 28.850 -117 Q HB2 1.860 -117 Q HB3 2.030 -117 Q CG 32.950 -117 Q HG2 2.300 -117 Q HG3 2.300 -117 Q NE2 111.600 -117 Q HE21 7.460 -117 Q HE22 6.780 -118 P CD 50.150 -118 P CA 63.250 -118 P HA 4.360 -118 P HB2 1.930 -118 P HB3 2.230 -118 P CG 27.150 -118 P HG2 1.940 -118 P HG3 2.020 -118 P HD2 3.650 -118 P HD3 3.710 -119 G N 109.010 -119 G H 8.440 -119 G CA 44.950 -119 G HA2 3.900 -119 G HA3 3.900 -120 N N 119.010 -120 N H 8.210 -120 N CA 53.050 -120 N HA 4.700 -120 N CB 38.850 -120 N HB2 2.710 -120 N HB3 2.800 -120 N ND2 112.200 -120 N HD21 7.550 -120 N HD22 6.870 -121 A N 124.210 -121 A H 8.150 -121 A CA 52.050 -121 A HA 4.260 -121 A HB 1.320 -121 A CB 19.150 -122 K N 120.910 -122 K H 8.190 -122 K CA 55.750 -122 K HA 4.280 -122 K CB 32.650 -122 K HB2 1.710 -122 K HB3 1.810 -122 K HG2 1.410 -122 K HG3 1.410 -123 L H 7.780 -123 L HA 4.140 -123 L HB2 1.530 -123 L HB3 1.530 -123 L CG 27.150 -123 L HG 1.540 -123 L HD1 0.830 -123 L HD2 0.800 -123 L CD1 25.150 -123 L CD2 23.450 - -S2 -18 0.854309991713 K -21 0.855720036239 E -22 0.842085818003 E -29 0.849989657978 K -32 0.840343165094 G -44 0.739816184803 G -51 0.925939343057 V -67 0.70763846051 K -94 0.659454725399 F -114 0.815191743005 L -115 0.86384104514 Q - -pH -6.00 diff --git a/train_model/shifts/R040_bmr4553.tab b/train_model/shifts/R040_bmr4553.tab deleted file mode 100644 index 21c04d6..0000000 --- a/train_model/shifts/R040_bmr4553.tab +++ /dev/null @@ -1,2037 +0,0 @@ -DATA SEQUENCE SKGNVDLVFLFDGSMSLQPDEFQKILDFMKDVMKKLSNTSYQFAAVQFSTSYKTEFDFSDYVKWKDPDALLKHVKHMLLLTNTFGAINYVATEVFREELGARPDATKVLIIITDGEATDSGNIDAAKDIIRYIIGIGKHFQTKESQETLHKFASKPASEFVKILDTFEKLKDLFTELQKKIYVIEG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -126 S HA 4.480 -126 S HB2 3.830 -126 S HB3 3.830 -126 S CA 58.140 -127 K H 8.500 -127 K HA 4.310 -127 K HB2 1.830 -127 K HB3 1.730 -127 K HG2 1.400 -127 K HG3 1.400 -127 K HD2 1.620 -127 K HD3 1.620 -127 K HE2 2.930 -127 K HE3 2.930 -127 K CA 56.340 -127 K CB 32.740 -127 K CG 24.640 -127 K CD 28.840 -127 K CE 42.040 -127 K N 123.580 -128 G H 8.580 -128 G HA2 3.930 -128 G HA3 3.800 -128 G CA 45.140 -128 G N 109.880 -129 N H 8.210 -129 N HA 4.720 -129 N HB2 2.590 -129 N HB3 2.250 -129 N HD21 7.610 -129 N HD22 6.610 -129 N CA 52.740 -129 N CB 37.540 -129 N N 119.380 -129 N ND2 113.400 -130 V H 6.930 -130 V HA 4.330 -130 V HB 0.660 -130 V HG1 0.490 -130 V HG2 0.470 -130 V CA 61.140 -130 V CB 34.440 -130 V CG1 21.840 -130 V CG2 20.940 -130 V N 123.580 -131 D H 8.610 -131 D HA 4.720 -131 D HB2 2.400 -131 D HB3 2.260 -131 D CA 52.740 -131 D CB 41.140 -131 D N 131.380 -132 L H 8.540 -132 L HA 5.400 -132 L HB2 1.510 -132 L HB3 1.110 -132 L HG 1.270 -132 L HD1 0.660 -132 L HD2 0.160 -132 L CA 54.240 -132 L CB 44.540 -132 L CG 28.040 -132 L CD1 26.940 -132 L CD2 23.240 -132 L N 126.880 -133 V H 9.060 -133 V HA 4.630 -133 V HB 1.830 -133 V HG1 0.590 -133 V HG2 0.310 -133 V CA 59.540 -133 V CB 34.340 -133 V CG1 21.040 -133 V CG2 24.640 -133 V N 123.780 -134 F H 8.630 -134 F HA 5.340 -134 F HB2 3.170 -134 F HB3 3.170 -134 F HD1 7.170 -134 F HD2 7.170 -134 F HE1 7.000 -134 F HE2 7.000 -134 F HZ 7.000 -134 F CA 56.740 -134 F CB 42.440 -134 F CD1 132.440 -134 F CD2 132.440 -134 F CE1 131.440 -134 F CE2 131.440 -134 F CZ 131.440 -134 F N 131.180 -135 L H 9.730 -135 L HA 5.760 -135 L HB2 2.040 -135 L HB3 1.120 -135 L HG 1.550 -135 L HD1 0.410 -135 L HD2 0.700 -135 L CA 52.940 -135 L CB 45.340 -135 L CG 26.940 -135 L CD1 24.540 -135 L CD2 24.040 -135 L N 129.080 -136 F H 9.540 -136 F HA 5.840 -136 F HB2 2.970 -136 F HB3 2.930 -136 F HD1 7.000 -136 F HD2 7.000 -136 F HE1 6.920 -136 F HE2 6.920 -136 F HZ 7.000 -136 F CA 54.940 -136 F CD1 133.740 -136 F CD2 133.740 -136 F CE1 131.440 -136 F CE2 131.440 -136 F CZ 131.440 -136 F N 132.480 -137 D H 7.890 -137 D HA 3.290 -137 D HB2 3.020 -137 D HB3 2.980 -137 D CA 53.340 -137 D CB 44.440 -137 D N 127.380 -138 G H 8.330 -138 G HA2 4.870 -138 G HA3 4.420 -138 G CA 44.540 -138 G N 110.480 -139 S H 9.690 -139 S HA 4.190 -139 S HB2 3.890 -139 S HB3 3.890 -139 S HG 8.510 -139 S CA 58.640 -139 S CB 66.440 -139 S N 116.280 -140 M H 8.720 -140 M HA 3.790 -140 M HB2 2.030 -140 M HB3 1.930 -140 M HG2 2.000 -140 M HG3 1.770 -140 M HE 2.010 -140 M CA 57.040 -140 M CB 32.940 -140 M CG 29.940 -140 M CE 17.440 -140 M N 116.180 -141 S H 6.860 -141 S HA 4.120 -141 S HB2 4.140 -141 S HB3 3.720 -141 S HG 10.920 -141 S CA 58.740 -141 S CB 61.640 -141 S N 110.380 -142 L H 6.930 -142 L HA 4.330 -142 L HB2 1.900 -142 L HB3 1.240 -142 L HG 1.590 -142 L HD1 1.060 -142 L HD2 0.820 -142 L CA 55.440 -142 L CB 43.640 -142 L CG 27.440 -142 L CD1 28.740 -142 L CD2 27.640 -143 Q H 8.920 -143 Q HA 4.510 -143 Q HB2 1.530 -143 Q HB3 1.530 -143 Q HG2 2.600 -143 Q HG3 2.530 -143 Q HE21 7.560 -143 Q HE22 6.900 -143 Q CA 53.540 -143 Q CB 27.740 -143 Q CG 33.940 -143 Q N 122.480 -143 Q NE2 115.600 -144 P HA 4.380 -144 P HB2 2.030 -144 P HB3 2.480 -144 P HG2 2.220 -144 P HG3 2.220 -144 P HD2 3.930 -144 P HD3 3.850 -144 P CA 66.440 -144 P CB 31.740 -144 P CG 27.840 -144 P CD 49.740 -145 D H 8.780 -145 D HA 4.330 -145 D HB2 2.580 -145 D HB3 2.510 -145 D CA 56.140 -145 D CB 39.940 -145 D N 114.080 -146 E H 6.860 -146 E HA 3.230 -146 E HB2 1.940 -146 E HB3 0.400 -146 E HG2 2.010 -146 E HG3 1.430 -146 E CA 58.440 -146 E CB 28.640 -146 E CG 36.640 -146 E N 121.580 -147 F H 7.810 -147 F HA 3.920 -147 F HB2 2.830 -147 F HB3 2.410 -147 F HD1 6.930 -147 F HD2 6.930 -147 F HE1 7.140 -147 F HE2 7.140 -147 F HZ 7.080 -147 F CA 61.740 -147 F CB 39.140 -147 F CD1 132.240 -147 F CD2 132.240 -147 F CE1 132.040 -147 F CE2 132.040 -147 F CZ 130.840 -147 F N 118.480 -148 Q H 7.840 -148 Q HA 3.630 -148 Q HB2 2.150 -148 Q HB3 2.110 -148 Q HG2 2.320 -148 Q HG3 2.400 -148 Q HE21 7.740 -148 Q HE22 6.890 -148 Q CA 58.240 -148 Q CB 28.040 -148 Q CG 33.240 -148 Q N 115.080 -148 Q NE2 115.600 -149 K H 7.560 -149 K HA 4.040 -149 K HB2 1.820 -149 K HB3 1.740 -149 K HG2 1.570 -149 K HG3 1.410 -149 K HD2 1.660 -149 K HD3 1.660 -149 K HE2 2.950 -149 K HE3 2.950 -149 K CA 59.840 -149 K CB 32.340 -149 K CG 25.240 -149 K CD 29.540 -149 K CE 42.340 -149 K N 118.280 -150 I H 7.510 -150 I HA 3.490 -150 I HB 2.000 -150 I HG12 1.130 -150 I HG13 1.130 -150 I HG2 0.740 -150 I HD1 0.850 -150 I CA 66.540 -150 I CB 37.040 -150 I CG1 29.040 -150 I CG2 17.240 -150 I CD1 16.040 -150 I N 121.480 -151 L H 7.250 -151 L HA 3.440 -151 L HB2 1.830 -151 L HB3 0.870 -151 L HG 1.030 -151 L HD1 0.520 -151 L HD2 0.090 -151 L CA 58.140 -151 L CB 40.640 -151 L CG 26.140 -151 L CD1 25.440 -151 L CD2 23.140 -151 L N 119.480 -152 D H 8.740 -152 D HA 4.040 -152 D HB2 2.630 -152 D HB3 2.590 -152 D CA 57.240 -152 D CB 40.040 -152 D N 118.280 -153 F H 7.710 -153 F HA 4.400 -153 F HB2 3.210 -153 F HB3 3.210 -153 F HD1 7.280 -153 F HD2 7.280 -153 F HE1 7.140 -153 F HE2 7.140 -153 F HZ 7.140 -153 F CA 60.140 -153 F CB 38.940 -153 F CD1 132.240 -153 F CD2 132.240 -153 F CE1 131.440 -153 F CE2 131.440 -153 F CZ 131.440 -153 F N 121.780 -154 M H 7.360 -154 M HA 2.630 -154 M HB2 1.690 -154 M HB3 0.590 -154 M HG2 2.200 -154 M HG3 0.720 -154 M HE 1.710 -154 M CA 59.240 -154 M CB 33.040 -154 M CG 30.740 -154 M CE 17.540 -154 M N 117.480 -155 K H 7.730 -155 K HA 3.400 -155 K HB2 1.790 -155 K HB3 1.500 -155 K HG2 1.520 -155 K HG3 0.860 -155 K HD2 1.590 -155 K HD3 1.500 -155 K HE2 2.620 -155 K HE3 2.580 -155 K CA 60.540 -155 K CB 32.640 -155 K CG 26.140 -155 K CD 29.740 -155 K CE 41.940 -155 K N 115.580 -156 D H 7.870 -156 D HA 4.120 -156 D HB2 2.380 -156 D HB3 2.380 -156 D CA 57.440 -156 D CB 41.140 -156 D N 119.080 -157 V H 7.720 -157 V HA 2.960 -157 V HB 1.710 -157 V HG1 0.680 -157 V HG2 0.280 -157 V CA 66.640 -157 V CB 31.040 -157 V CG1 21.640 -157 V CG2 22.940 -157 V N 118.080 -158 M H 7.360 -158 M HA 3.100 -158 M HB2 1.840 -158 M HB3 1.560 -158 M HG2 2.200 -158 M HG3 0.420 -158 M HE 1.710 -158 M CA 59.840 -158 M CB 34.540 -158 M CG 32.040 -158 M CE 17.540 -158 M N 114.380 -159 K H 8.250 -159 K HA 3.880 -159 K HB2 1.830 -159 K HB3 1.830 -159 K HG2 1.580 -159 K HG3 1.370 -159 K HD2 1.580 -159 K HD3 1.580 -159 K HE2 2.830 -159 K HE3 2.710 -159 K CA 59.940 -159 K CB 32.140 -159 K CG 26.040 -159 K CD 29.140 -159 K CE 42.040 -159 K N 118.880 -160 K H 7.880 -160 K HA 3.990 -160 K HB2 1.480 -160 K HB3 1.430 -160 K HG2 1.210 -160 K HG3 1.210 -160 K HD2 1.100 -160 K HD3 1.100 -160 K HE2 2.760 -160 K HE3 2.760 -160 K CA 58.340 -160 K CB 32.740 -160 K CG 25.940 -160 K CD 28.140 -160 K CE 42.040 -160 K N 119.480 -161 L H 7.500 -161 L HA 4.570 -161 L HB2 1.720 -161 L HB3 1.720 -161 L HG 1.610 -161 L HD1 0.550 -161 L HD2 0.660 -161 L CA 53.440 -161 L CB 40.740 -161 L CG 26.440 -161 L CD1 24.940 -161 L CD2 22.740 -161 L N 118.780 -162 S H 7.270 -162 S HA 4.330 -162 S HB2 4.080 -162 S HB3 4.080 -162 S CA 60.440 -162 S CB 63.640 -162 S N 116.080 -163 N H 8.720 -163 N HA 4.960 -163 N HB2 2.950 -163 N HB3 2.950 -163 N HD21 7.660 -163 N HD22 6.860 -163 N CA 53.340 -163 N CB 37.940 -163 N N 120.280 -163 N ND2 114.400 -164 T H 7.950 -164 T HA 4.770 -164 T HB 4.630 -164 T HG2 1.180 -164 T CA 61.940 -164 T CB 71.240 -164 T CG2 20.840 -164 T N 110.680 -165 S H 8.650 -165 S HA 4.740 -165 S HB2 4.010 -165 S HB3 4.010 -165 S CA 58.740 -165 S CB 63.040 -165 S N 114.180 -166 Y H 8.360 -166 Y HA 5.080 -166 Y HB2 2.950 -166 Y HB3 2.070 -166 Y HD1 6.890 -166 Y HD2 6.890 -166 Y HE1 6.670 -166 Y HE2 6.670 -166 Y CA 57.840 -166 Y CB 39.240 -166 Y CD1 132.340 -166 Y CD2 132.340 -166 Y CE1 118.240 -166 Y CE2 118.240 -166 Y N 124.080 -167 Q H 8.080 -167 Q HA 4.480 -167 Q HB2 2.170 -167 Q HB3 2.120 -167 Q HG2 2.370 -167 Q HG3 2.220 -167 Q HE21 6.950 -167 Q HE22 6.670 -167 Q CA 54.840 -167 Q CB 32.440 -167 Q CG 34.240 -167 Q N 116.180 -168 F HA 6.230 -168 F HB2 3.160 -168 F HB3 2.240 -168 F HD1 6.430 -168 F HD2 6.430 -168 F HE1 6.980 -168 F HE2 6.980 -168 F HZ 7.070 -168 F CA 56.840 -168 F CB 45.140 -168 F CD1 133.240 -168 F CD2 133.240 -168 F CE1 130.440 -168 F CE2 130.440 -168 F CZ 130.240 -168 F N 116.480 -169 A H 7.990 -169 A HA 3.890 -169 A HB 0.270 -169 A CA 50.540 -169 A CB 21.540 -169 A N 117.280 -170 A H 7.390 -170 A HA 5.640 -170 A HB 1.170 -170 A CA 50.840 -170 A CB 23.940 -170 A N 117.080 -171 V H 9.570 -171 V HA 4.940 -171 V HB 1.920 -171 V HG1 1.000 -171 V HG2 0.710 -171 V CA 59.740 -171 V CB 36.240 -171 V CG1 22.440 -171 V CG2 20.640 -171 V N 123.880 -172 Q H 8.720 -172 Q HA 3.920 -172 Q HB2 1.710 -172 Q HB3 1.710 -172 Q HG2 2.320 -172 Q HG3 2.320 -172 Q HE21 7.610 -172 Q HE22 7.480 -172 Q CA 53.340 -172 Q CB 30.340 -172 Q CG 35.440 -172 Q N 128.480 -173 F H 8.790 -173 F HA 5.610 -173 F HB2 2.910 -173 F HB3 2.700 -173 F HD1 6.720 -173 F HD2 6.720 -173 F HE1 6.850 -173 F HE2 6.850 -173 F CA 54.210 -173 F CB 45.540 -173 F N 123.580 -174 S H 8.330 -174 S HA 4.510 -174 S HB2 3.670 -174 S HB3 3.500 -174 S HG 5.630 -174 S CA 58.340 -174 S CB 62.340 -174 S N 116.280 -175 T H 7.670 -175 T HA 4.370 -175 T HB 3.930 -175 T HG1 5.820 -175 T HG2 1.130 -175 T CA 65.040 -175 T CB 68.440 -175 T CG2 22.040 -175 T N 123.080 -176 S H 8.870 -176 S HA 3.410 -176 S HB2 3.440 -176 S HB3 3.440 -176 S HG 5.790 -176 S CA 54.440 -176 S CB 63.540 -176 S N 117.680 -177 Y H 7.140 -177 Y HA 5.150 -177 Y HB2 2.120 -177 Y HB3 1.370 -177 Y HD1 6.530 -177 Y HD2 6.530 -177 Y HE1 6.690 -177 Y HE2 6.690 -177 Y CA 53.740 -177 Y CB 38.840 -177 Y CD1 132.740 -177 Y CD2 132.740 -177 Y CE1 118.040 -177 Y CE2 118.040 -177 Y N 118.780 -178 K H 8.640 -178 K HA 4.520 -178 K HB2 1.570 -178 K HB3 1.420 -178 K HG2 1.220 -178 K HG3 0.930 -178 K HD2 1.620 -178 K HD3 1.510 -178 K HE2 3.080 -178 K HE3 2.960 -178 K CA 54.840 -178 K CB 37.940 -178 K CG 24.940 -178 K CD 29.240 -178 K CE 42.440 -178 K N 123.780 -179 T H 9.470 -179 T HA 4.350 -179 T HB 4.270 -179 T HG2 1.060 -179 T CA 63.540 -179 T CB 67.840 -179 T CG2 22.140 -179 T N 126.480 -180 E H 9.400 -180 E HA 4.960 -180 E HB2 1.620 -180 E HB3 2.260 -180 E HG2 2.690 -180 E HG3 2.450 -180 E CA 57.040 -180 E CB 28.840 -180 E CG 33.840 -180 E N 133.180 -181 F H 7.420 -181 F HA 4.910 -181 F HB2 3.640 -181 F HB3 3.360 -181 F HD1 6.970 -181 F HD2 6.970 -181 F HE1 7.030 -181 F HE2 7.030 -181 F HZ 6.940 -181 F CA 58.140 -181 F CB 40.140 -181 F CD1 133.240 -181 F CD2 133.240 -182 D H 9.620 -182 D HA 4.840 -182 D HB2 3.090 -182 D HB3 2.860 -182 D CA 52.640 -182 D CB 43.640 -182 D N 122.280 -183 F H 7.790 -183 F HA 4.990 -183 F HB2 3.120 -183 F HB3 3.040 -183 F HD1 7.040 -183 F HD2 7.040 -183 F HE1 6.980 -183 F HE2 6.980 -183 F HZ 6.900 -183 F CA 60.640 -183 F CB 38.140 -183 F CD1 133.240 -183 F CD2 133.240 -183 F CE1 132.640 -183 F CE2 132.640 -183 F CZ 130.340 -184 S H 8.340 -184 S HA 4.300 -184 S HB2 3.940 -184 S HB3 3.810 -184 S CA 61.140 -184 S N 113.980 -185 D H 8.280 -185 D HA 4.590 -185 D HB2 3.640 -185 D HB3 2.930 -185 D CA 57.540 -185 D CB 41.740 -185 D N 124.180 -186 Y H 8.570 -186 Y HA 4.060 -186 Y HB2 3.970 -186 Y HB3 3.810 -186 Y HD1 7.060 -186 Y HD2 7.060 -186 Y HE1 6.750 -186 Y HE2 6.750 -186 Y CA 62.840 -186 Y CD1 133.140 -186 Y CD2 133.140 -186 Y CE1 118.140 -186 Y CE2 118.140 -186 Y N 120.380 -187 V H 8.400 -187 V HA 3.420 -187 V HB 2.170 -187 V HG1 1.050 -187 V HG2 1.290 -187 V CA 65.940 -187 V CB 31.840 -187 V CG1 21.640 -187 V CG2 22.740 -187 V N 116.480 -188 K H 7.520 -188 K HA 3.840 -188 K HB2 1.640 -188 K HB3 1.400 -188 K HG2 0.870 -188 K HG3 0.400 -188 K HD2 1.340 -188 K HD3 1.340 -188 K HE2 2.620 -188 K HE3 2.540 -188 K CA 58.940 -188 K CB 32.840 -188 K CG 24.340 -188 K CD 29.040 -188 K CE 41.940 -188 K N 118.080 -189 W H 7.920 -189 W HA 4.700 -189 W HB2 2.930 -189 W HB3 3.200 -189 W HD1 7.380 -189 W HE1 10.330 -189 W HE3 7.680 -189 W HZ2 7.450 -189 W HZ3 7.160 -189 W HH2 7.210 -189 W CA 58.040 -189 W CB 31.240 -189 W CD1 128.240 -189 W CE3 120.840 -189 W CZ2 114.440 -189 W CZ3 122.040 -189 W CH2 124.640 -189 W N 115.280 -189 W NE1 130.700 -190 K H 8.700 -190 K HA 3.230 -190 K HB2 1.800 -190 K HB3 1.800 -190 K HG2 1.210 -190 K HG3 1.070 -190 K HD2 1.620 -190 K HD3 1.530 -190 K HE2 3.080 -190 K HE3 3.080 -190 K CA 58.340 -190 K CB 31.140 -190 K CG 25.040 -190 K CD 28.940 -190 K CE 42.340 -191 D H 6.850 -191 D HA 4.980 -191 D HB2 2.620 -191 D HB3 2.620 -191 D CA 50.740 -191 D CB 42.340 -191 D N 115.780 -192 P HA 3.790 -192 P HB2 1.740 -192 P HB3 2.290 -192 P HG2 2.000 -192 P HG3 1.870 -192 P HD2 3.940 -192 P HD3 3.870 -192 P CA 64.940 -192 P CB 32.940 -192 P CG 28.340 -192 P CD 50.440 -193 D H 7.670 -193 D HA 4.030 -193 D HB2 2.640 -193 D HB3 2.460 -193 D CA 57.040 -193 D CB 40.240 -193 D N 113.580 -194 A H 7.230 -194 A HA 3.810 -194 A HB 1.110 -194 A CA 54.140 -194 A CB 18.140 -194 A N 121.980 -195 L H 7.770 -195 L HA 3.760 -195 L HB2 1.000 -195 L HB3 0.540 -195 L HG 1.410 -195 L HD1 0.280 -195 L HD2 0.660 -195 L CA 56.740 -195 L CB 41.640 -195 L CG 26.340 -195 L CD1 26.340 -195 L CD2 22.040 -195 L N 116.280 -196 L H 6.820 -196 L HA 4.650 -196 L HB2 1.680 -196 L HB3 1.480 -196 L HG 1.490 -196 L HD1 0.640 -196 L HD2 0.820 -196 L CA 53.540 -196 L CB 41.740 -196 L CG 26.240 -196 L CD1 25.940 -196 L CD2 22.840 -196 L N 113.980 -197 K H 6.880 -197 K HA 3.860 -197 K HB2 1.860 -197 K HB3 1.340 -197 K HG2 1.020 -197 K HG3 0.770 -197 K HD2 1.430 -197 K HD3 1.430 -197 K HE2 2.770 -197 K HE3 2.770 -197 K CA 58.740 -197 K CB 32.640 -197 K CG 23.540 -197 K CD 29.040 -197 K CE 41.840 -197 K N 120.280 -198 H H 8.620 -198 H HA 4.740 -198 H HB2 2.990 -198 H HB3 3.280 -198 H HD2 7.030 -198 H HE1 7.740 -198 H CA 55.240 -198 H CB 30.140 -198 H CD2 120.640 -198 H CE1 138.940 -198 H N 115.680 -199 V H 6.940 -199 V HA 3.700 -199 V HB 1.980 -199 V HG1 1.220 -199 V HG2 1.070 -199 V CA 63.940 -199 V CB 32.040 -199 V CG1 22.740 -199 V CG2 22.740 -199 V N 121.580 -200 K H 9.510 -200 K HA 4.670 -200 K HB2 1.720 -200 K HB3 1.720 -200 K HG2 1.440 -200 K HG3 1.350 -200 K HD2 1.660 -200 K HD3 1.660 -200 K HE2 3.000 -200 K HE3 3.000 -200 K CA 54.040 -200 K CB 34.240 -200 K CG 24.340 -200 K CD 28.840 -200 K CE 42.140 -200 K N 130.380 -201 H H 8.580 -201 H HA 4.160 -201 H HB2 2.580 -201 H HB3 2.000 -201 H HD2 6.640 -201 H HE1 7.740 -201 H CA 54.640 -201 H CB 32.040 -201 H CD2 114.540 -201 H CE1 138.940 -201 H N 129.380 -202 M H 9.320 -202 M HA 3.680 -202 M HB2 1.870 -202 M HB3 1.800 -202 M HG2 2.720 -202 M HG3 2.460 -202 M HE 1.780 -202 M CA 60.640 -202 M CB 33.540 -202 M CG 35.040 -202 M CE 18.840 -202 M N 130.580 -203 L H 8.370 -203 L HA 2.880 -203 L HB2 1.510 -203 L HB3 1.510 -203 L HG 0.070 -203 L HD1 0.440 -203 L HD2 0.310 -203 L CA 55.640 -203 L CB 39.240 -203 L CG 26.140 -203 L CD1 25.540 -203 L CD2 25.240 -203 L N 112.980 -204 L H 6.970 -204 L HA 4.840 -204 L HB2 1.490 -204 L HB3 1.760 -204 L HG 1.470 -204 L HD1 0.870 -204 L HD2 0.820 -204 L CA 54.740 -204 L CB 43.040 -204 L CG 25.540 -204 L CD1 26.440 -204 L CD2 22.840 -204 L N 120.780 -205 L H 7.280 -205 L HA 4.510 -205 L HB2 1.810 -205 L HB3 1.560 -205 L HG 1.510 -205 L HD1 0.960 -205 L HD2 0.820 -205 L CA 54.640 -205 L CB 39.440 -205 L CG 26.840 -205 L CD1 25.340 -205 L CD2 21.940 -205 L N 121.380 -206 T H 7.820 -206 T HA 4.340 -206 T HB 4.430 -206 T HG1 5.640 -206 T HG2 1.340 -206 T CA 59.740 -206 T CB 69.840 -206 T CG2 22.140 -206 T N 117.480 -207 N H 9.140 -207 N HA 5.250 -207 N HB2 3.390 -207 N HB3 3.110 -207 N HD21 8.390 -207 N HD22 7.180 -207 N CA 52.740 -207 N CB 36.440 -207 N N 128.580 -208 T H 8.680 -208 T HA 2.970 -208 T HB 3.300 -208 T HG1 5.400 -208 T HG2 0.030 -208 T CA 66.240 -208 T CG2 20.740 -208 T N 119.780 -209 F H 10.430 -209 F HA 3.630 -209 F HB2 3.040 -209 F HB3 2.460 -209 F HD1 7.210 -209 F HD2 7.210 -209 F HE1 7.340 -209 F HE2 7.340 -209 F HZ 7.100 -209 F CA 64.340 -209 F CB 37.840 -209 F CD1 133.240 -209 F CD2 133.240 -209 F CE1 131.740 -209 F CE2 131.740 -209 F CZ 131.740 -209 F N 121.880 -210 G H 10.250 -210 G HA2 4.160 -210 G HA3 3.700 -210 G CA 46.340 -210 G N 110.880 -211 A H 7.960 -211 A HA 2.820 -211 A HB 0.850 -211 A CA 54.140 -211 A CB 20.640 -211 A N 125.380 -212 I H 7.870 -212 I HA 3.140 -212 I HB 1.650 -212 I HG12 1.540 -212 I HG13 0.330 -212 I HG2 0.590 -212 I HD1 0.430 -212 I CA 65.940 -212 I CB 37.640 -212 I CG1 30.140 -212 I CG2 17.340 -212 I CD1 15.640 -212 I N 119.280 -213 N H 7.570 -213 N HA 4.190 -213 N HB2 2.670 -213 N HB3 2.670 -213 N HD21 7.790 -213 N HD22 7.440 -213 N CA 57.740 -213 N CB 39.040 -213 N N 117.480 -213 N ND2 115.800 -214 Y H 8.140 -214 Y HA 3.940 -214 Y HB2 2.790 -214 Y HB3 2.510 -214 Y HD1 6.710 -214 Y HD2 6.710 -214 Y HE1 6.780 -214 Y HE2 6.780 -214 Y CA 61.340 -214 Y CB 37.740 -214 Y CD1 132.740 -214 Y CD2 132.740 -214 Y CE1 118.040 -214 Y CE2 118.040 -214 Y N 122.180 -215 V H 8.150 -215 V HA 3.300 -215 V HB 2.280 -215 V HG1 1.000 -215 V HG2 1.170 -215 V CA 66.240 -215 V CB 31.140 -215 V CG1 23.340 -215 V CG2 24.640 -215 V N 119.880 -216 A H 8.080 -216 A HA 4.100 -216 A HB 1.350 -216 A CA 55.240 -216 A CB 18.440 -216 A N 118.480 -217 T H 7.750 -217 T HA 4.350 -217 T HB 4.140 -217 T HG2 1.190 -217 T CA 63.040 -217 T CB 70.140 -217 T CG2 21.240 -217 T N 104.580 -218 E H 8.500 -218 E HA 4.440 -218 E HB2 0.750 -218 E HB3 1.590 -218 E HG2 2.020 -218 E HG3 2.020 -218 E CA 55.740 -218 E CB 29.540 -218 E CG 35.140 -218 E N 117.480 -219 V H 7.070 -219 V HA 4.110 -219 V HB 2.130 -219 V HG1 0.350 -219 V HG2 0.660 -219 V CA 64.040 -219 V CB 31.940 -219 V CG1 21.440 -219 V CG2 23.440 -220 F H 7.100 -220 F HA 4.590 -220 F HB2 3.260 -220 F HB3 2.760 -220 F HD1 7.200 -220 F HD2 7.200 -220 F HE1 7.150 -220 F HE2 7.150 -220 F HZ 7.360 -220 F CA 58.440 -220 F CB 37.140 -220 F CD1 132.440 -220 F CD2 132.440 -220 F N 118.480 -221 R H 7.670 -221 R HA 4.680 -221 R HB2 2.110 -221 R HB3 1.400 -221 R HG2 1.410 -221 R HG3 1.340 -221 R HD2 3.340 -221 R HD3 3.130 -221 R HE 7.420 -221 R CA 53.940 -221 R CB 33.240 -221 R CG 26.740 -221 R CD 42.940 -221 R NE 85.600 -222 E H 9.540 -222 E HA 4.440 -222 E HB2 2.040 -222 E HB3 2.040 -222 E HG2 2.300 -222 E HG3 2.260 -222 E CA 59.340 -222 E CB 29.540 -222 E CG 36.440 -222 E N 129.580 -223 E H 10.220 -223 E HA 4.180 -223 E HB2 2.060 -223 E HB3 2.000 -223 E HG2 2.410 -223 E HG3 2.410 -223 E CA 59.340 -223 E CG 36.540 -223 E N 120.080 -224 L H 7.370 -224 L HA 4.660 -224 L HB2 2.250 -224 L HB3 1.890 -224 L HG 1.570 -224 L HD1 1.080 -224 L HD2 0.960 -224 L CA 54.240 -224 L CB 41.640 -224 L CG 27.940 -224 L CD1 25.940 -224 L CD2 22.640 -224 L N 118.680 -225 G H 7.860 -225 G HA2 4.390 -225 G HA3 3.720 -225 G CA 45.240 -225 G N 104.180 -226 A H 7.530 -226 A HA 3.380 -226 A HB 1.150 -226 A CA 52.340 -226 A CB 18.540 -227 R H 10.000 -227 R HA 4.600 -227 R HB2 1.740 -227 R HB3 1.740 -227 R HE 7.620 -227 R CA 53.540 -227 R CB 30.240 -227 R N 126.080 -227 R NE 86.000 -228 P HA 4.230 -228 P HB2 1.900 -228 P HB3 2.290 -228 P HG2 1.980 -228 P HG3 1.980 -228 P HD2 3.870 -228 P HD3 3.790 -228 P CA 64.540 -228 P CB 31.840 -228 P CG 27.240 -228 P CD 50.940 -229 D H 8.200 -229 D HA 4.510 -229 D HB2 2.740 -229 D HB3 2.530 -229 D CA 52.840 -229 D CB 40.140 -229 D N 113.980 -230 A H 7.200 -230 A HA 4.190 -230 A HB 1.020 -230 A CA 51.440 -230 A CB 20.340 -230 A N 121.580 -231 T H 8.280 -231 T HA 3.990 -231 T HB 3.820 -231 T HG1 5.810 -231 T HG2 1.130 -231 T CA 63.940 -231 T CB 69.340 -231 T CG2 21.940 -231 T N 119.780 -232 K H 8.400 -232 K HA 4.730 -232 K HB2 1.420 -232 K HB3 0.640 -232 K HG2 1.250 -232 K HG3 1.050 -232 K HD2 0.760 -232 K HD3 0.760 -232 K HE2 2.670 -232 K HE3 2.670 -232 K CA 56.040 -232 K CB 33.840 -232 K CG 24.040 -232 K CD 29.040 -232 K CE 41.440 -232 K N 128.480 -233 V H 8.840 -233 V HA 4.930 -233 V HB 1.620 -233 V HG1 0.920 -233 V HG2 0.820 -233 V CA 60.640 -233 V CB 35.540 -233 V CG1 21.340 -233 V CG2 22.640 -233 V N 124.280 -234 L H 9.720 -234 L HA 5.370 -234 L HB2 1.830 -234 L HB3 1.450 -234 L HG 1.660 -234 L HD1 0.910 -234 L HD2 0.910 -234 L CA 52.740 -234 L CB 47.740 -234 L CG 27.740 -234 L CD1 26.840 -234 L CD2 26.840 -234 L N 130.080 -235 I H 9.060 -235 I HA 5.150 -235 I HB 2.110 -235 I HG12 1.510 -235 I HG13 1.200 -235 I HG2 1.110 -235 I HD1 0.840 -235 I CA 59.840 -235 I CB 38.540 -235 I CG1 27.340 -235 I CG2 17.140 -235 I CD1 12.840 -235 I N 124.480 -236 I H 9.260 -236 I HA 5.450 -236 I HB 1.880 -236 I HG12 1.800 -236 I HG13 0.930 -236 I HG2 0.770 -236 I HD1 0.640 -236 I CA 60.240 -236 I CB 39.040 -236 I CG1 28.440 -236 I CG2 16.240 -236 I CD1 14.040 -236 I N 128.380 -237 I H 9.090 -237 I HA 5.140 -237 I HB 1.900 -237 I HG12 1.860 -237 I HG13 1.050 -237 I HG2 0.980 -237 I HD1 1.130 -237 I CA 60.640 -237 I CB 40.840 -237 I CG1 28.440 -237 I CG2 19.240 -237 I CD1 15.540 -237 I N 127.480 -238 T H 9.350 -238 T HA 5.640 -238 T HB 4.210 -238 T HG2 1.340 -238 T CA 59.540 -238 T CG2 17.740 -238 T N 119.980 -239 D H 8.600 -239 D HA 5.800 -239 D HB2 3.560 -239 D HB3 2.390 -239 D CA 51.640 -239 D CB 43.940 -239 D N 126.280 -240 G H 8.300 -240 G HA2 3.930 -240 G HA3 3.650 -240 G CA 45.840 -240 G N 113.880 -241 E H 8.070 -241 E HA 4.300 -241 E HB2 2.290 -241 E HB3 1.870 -241 E HG2 2.600 -241 E HG3 2.290 -241 E CA 56.240 -241 E CB 30.940 -241 E CG 37.240 -241 E N 115.980 -242 A H 8.560 -242 A HA 5.210 -242 A HB 2.010 -242 A CA 52.540 -242 A CB 20.540 -242 A N 122.380 -243 T H 9.240 -243 T HA 4.510 -243 T HB 4.800 -243 T HG2 1.350 -243 T CA 61.040 -243 T CB 69.840 -243 T CG2 22.640 -243 T N 110.980 -244 D H 8.390 -244 D HA 4.900 -244 D HB2 3.010 -244 D HB3 2.940 -244 D CA 51.740 -244 D N 123.180 -245 S H 7.450 -245 S HA 3.860 -245 S HB2 3.560 -245 S HB3 3.560 -245 S CA 56.740 -245 S CB 64.540 -245 S N 109.080 -246 G H 6.670 -246 G HA2 4.100 -246 G HA3 3.490 -246 G CA 44.740 -246 G N 105.780 -247 N H 8.650 -247 N HA 5.000 -247 N HB2 2.810 -247 N HB3 2.680 -247 N HD21 7.710 -247 N HD22 6.920 -247 N CA 52.340 -247 N CB 41.940 -247 N N 119.680 -247 N ND2 117.400 -248 I H 8.930 -248 I HA 4.940 -248 I HB 2.140 -248 I HG12 1.420 -248 I HG13 1.060 -248 I HG2 0.980 -248 I HD1 0.920 -248 I CA 60.140 -248 I CB 38.140 -248 I CG1 15.740 -248 I CG2 27.140 -248 I CD1 19.540 -248 I N 114.180 -249 D H 8.900 -249 D HA 4.220 -249 D HB2 2.600 -249 D HB3 2.600 -249 D CA 58.040 -249 D CB 39.640 -249 D N 126.580 -250 A H 9.000 -250 A HA 4.120 -250 A HB 1.340 -250 A CA 53.840 -250 A CB 18.040 -250 A N 119.780 -251 A H 7.980 -251 A HA 4.420 -251 A HB 1.230 -251 A CA 50.140 -251 A CB 19.740 -251 A N 117.880 -252 K H 7.250 -252 K HA 3.950 -252 K HB2 3.950 -252 K HB3 3.950 -252 K HG2 1.420 -252 K HG3 1.420 -252 K HD2 1.660 -252 K HD3 1.660 -252 K HE2 2.960 -252 K HE3 2.960 -252 K CA 59.540 -252 K CB 32.240 -252 K CG 23.840 -252 K CD 29.140 -252 K CE 41.840 -252 K N 118.480 -253 D H 8.490 -253 D HA 4.620 -253 D HB2 2.690 -253 D HB3 2.500 -253 D CA 54.040 -253 D CB 40.140 -253 D N 117.380 -254 I H 7.510 -254 I HA 3.740 -254 I HB 1.620 -254 I HG12 1.430 -254 I HG13 0.860 -254 I HG2 0.660 -254 I HD1 0.750 -254 I CA 60.440 -254 I CB 39.740 -254 I CG1 26.440 -254 I CG2 18.040 -254 I CD1 13.440 -254 I N 121.380 -255 I H 8.440 -255 I HA 3.700 -255 I HB 1.970 -255 I HG12 1.610 -255 I HG13 1.140 -255 I HG2 0.890 -255 I HD1 0.810 -255 I CA 61.940 -255 I CB 37.440 -255 I CG1 27.540 -255 I CG2 18.040 -255 I CD1 12.540 -255 I N 130.680 -256 R H 8.880 -256 R HA 5.200 -256 R HB2 1.840 -256 R HB3 1.590 -256 R HD2 3.080 -256 R HD3 3.080 -256 R HE 6.810 -256 R CA 55.240 -256 R CB 31.640 -256 R N 128.480 -256 R NE 84.100 -257 Y H 8.970 -257 Y HA 5.530 -257 Y HB2 3.100 -257 Y HB3 2.860 -257 Y HD1 6.970 -257 Y HD2 6.970 -257 Y HE1 6.540 -257 Y HE2 6.540 -257 Y CA 56.740 -257 Y CB 42.040 -257 Y CD1 132.740 -257 Y CD2 132.740 -257 Y CE1 118.140 -257 Y CE2 118.140 -257 Y N 124.680 -258 I H 9.130 -258 I HA 5.190 -258 I HB 1.750 -258 I HG12 1.490 -258 I HG13 1.230 -258 I HG2 1.050 -258 I HD1 0.850 -258 I CA 58.540 -258 I CG1 28.940 -258 I CG2 19.140 -258 I CD1 14.940 -258 I N 124.380 -259 I H 9.380 -259 I HA 4.890 -259 I HB 1.870 -259 I HG12 1.590 -259 I HG13 0.880 -259 I HG2 0.540 -259 I HD1 0.740 -259 I CA 59.040 -259 I CB 39.340 -259 I CG1 27.340 -259 I CG2 17.640 -259 I CD1 14.940 -259 I N 128.080 -260 G H 8.760 -260 G HA2 4.860 -260 G HA3 2.260 -260 G CA 44.040 -260 G N 113.580 -261 I H 8.440 -261 I HA 4.940 -261 I HB 0.890 -261 I HG12 1.370 -261 I HG13 0.340 -261 I HG2 -0.520 -261 I HD1 0.450 -261 I CA 59.640 -261 I CB 41.540 -261 I CG1 27.740 -261 I CG2 15.640 -261 I CD1 15.940 -261 I N 122.180 -262 G H 8.250 -262 G HA2 4.380 -262 G HA3 3.840 -262 G CA 44.940 -262 G N 110.280 -263 K H 8.780 -263 K HA 4.020 -263 K HB2 1.770 -263 K HB3 1.770 -263 K HG2 1.370 -263 K HG3 1.370 -263 K HD2 1.750 -263 K HD3 1.600 -263 K HE2 2.940 -263 K HE3 2.940 -263 K CA 58.540 -263 K CB 32.040 -263 K CG 23.540 -263 K CD 29.040 -263 K CE 41.840 -263 K N 118.880 -264 H H 9.090 -264 H HA 4.330 -264 H HB2 2.780 -264 H HB3 2.640 -264 H HD2 6.830 -264 H HE1 7.740 -264 H CA 58.140 -264 H CB 28.640 -264 H CD2 120.640 -264 H CE1 138.940 -264 H N 119.080 -265 F H 7.610 -265 F HA 5.560 -265 F HB2 2.440 -265 F HB3 3.470 -265 F HD1 6.790 -265 F HD2 6.790 -265 F HE1 7.010 -265 F HE2 7.010 -265 F HZ 7.010 -265 F CA 57.040 -265 F CB 38.840 -265 F CD1 131.440 -265 F CD2 131.440 -265 F N 116.480 -266 Q H 7.400 -266 Q HA 4.120 -266 Q HB2 2.470 -266 Q HB3 2.390 -266 Q HG2 2.480 -266 Q HG3 2.380 -266 Q HE21 6.840 -266 Q HE22 7.580 -266 Q CA 58.140 -266 Q CB 29.540 -266 Q CG 34.340 -266 Q N 117.480 -266 Q NE2 113.000 -267 T H 7.980 -267 T HA 4.530 -267 T HB 4.680 -267 T HG2 1.310 -267 T CA 59.740 -267 T CB 71.140 -267 T CG2 21.640 -267 T N 107.480 -268 K H 8.960 -268 K HA 3.780 -268 K HB2 1.890 -268 K HB3 1.750 -268 K HG2 1.450 -268 K HG3 1.360 -268 K HD2 1.660 -268 K HD3 1.660 -268 K HE2 3.000 -268 K HE3 3.000 -268 K CA 59.340 -268 K CB 31.940 -268 K CG 24.340 -268 K CD 28.940 -268 K CE 41.940 -268 K N 125.080 -269 E H 9.140 -269 E HA 3.960 -269 E HB2 1.920 -269 E HB3 1.920 -269 E HG2 2.460 -269 E HG3 2.270 -269 E CA 60.440 -269 E CB 28.440 -269 E CG 36.940 -269 E N 117.280 -270 S H 7.810 -270 S HA 4.300 -270 S HB2 3.960 -270 S HB3 3.960 -270 S HG 5.550 -270 S CA 61.740 -270 S CB 62.940 -270 S N 115.680 -271 Q H 7.640 -271 Q HA 4.180 -271 Q HB2 2.040 -271 Q HB3 1.950 -271 Q HG2 2.310 -271 Q HG3 2.220 -271 Q HE21 8.150 -271 Q HE22 7.800 -271 Q CA 56.840 -271 Q CB 30.640 -271 Q CG 36.240 -271 Q N 123.980 -272 E H 7.850 -272 E HA 2.880 -272 E HB2 1.880 -272 E HB3 1.740 -272 E HG2 2.350 -272 E HG3 1.840 -272 E CA 58.240 -272 E CB 28.540 -272 E CG 37.140 -272 E N 115.280 -273 T H 7.550 -273 T HA 4.110 -273 T HB 4.340 -273 T HG2 1.560 -273 T CA 65.240 -273 T CB 69.040 -273 T CG2 21.540 -273 T N 111.780 -274 L H 7.350 -274 L HA 4.370 -274 L HB2 2.010 -274 L HB3 1.550 -274 L HG 1.700 -274 L HD1 0.070 -274 L HD2 0.900 -274 L CA 55.340 -274 L CB 41.140 -274 L CG 26.040 -274 L CD1 24.140 -274 L CD2 20.640 -274 L N 117.480 -275 H H 7.760 -275 H HA 4.060 -275 H HB2 3.280 -275 H HB3 3.020 -275 H HD2 6.620 -275 H HE1 7.740 -275 H CA 58.340 -275 H CB 30.540 -275 H CD2 117.540 -275 H CE1 138.940 -275 H N 117.280 -276 K H 7.540 -276 K HA 4.070 -276 K HB2 1.580 -276 K HB3 1.460 -276 K HG2 1.180 -276 K HG3 0.450 -276 K HD2 1.620 -276 K HD3 1.620 -276 K HE2 3.100 -276 K HE3 2.900 -276 K CA 57.440 -276 K CB 31.140 -276 K CG 22.540 -276 K CD 29.140 -276 K CE 41.540 -276 K N 114.180 -277 F H 7.020 -277 F HA 4.490 -277 F HB2 2.940 -277 F HB3 2.750 -277 F HD1 6.730 -277 F HD2 6.730 -277 F HE1 6.710 -277 F HE2 6.710 -277 F HZ 6.710 -277 F CA 56.740 -277 F CB 39.740 -277 F CD1 130.440 -277 F CD2 130.440 -277 F CE1 130.640 -277 F CE2 130.640 -277 F CZ 130.640 -277 F N 115.880 -278 A H 6.940 -278 A HA 4.140 -278 A HB 1.460 -278 A CA 51.540 -278 A CB 22.540 -278 A N 121.480 -279 S H 8.160 -279 S HA 4.010 -279 S HB2 4.010 -279 S HB3 3.070 -279 S CA 61.540 -279 S CB 61.540 -280 K H 7.670 -280 K HA 4.540 -280 K HB2 1.760 -280 K HB3 1.650 -280 K HG2 1.500 -280 K HG3 1.430 -280 K HD2 1.650 -280 K HD3 1.650 -280 K HE2 3.000 -280 K HE3 3.000 -280 K CA 53.140 -280 K CB 33.040 -280 K CG 24.940 -280 K CD 24.940 -280 K CE 42.340 -280 K N 117.080 -281 P HA 4.660 -281 P HB2 2.280 -281 P HB3 2.430 -281 P HG2 1.990 -281 P HG3 1.940 -281 P HD2 3.690 -281 P HD3 3.620 -281 P CA 62.040 -281 P CB 34.040 -281 P CG 25.040 -281 P CD 50.040 -282 A H 9.000 -282 A HA 4.060 -282 A HB 0.850 -282 A CA 55.340 -282 A CB 17.040 -282 A N 127.880 -283 S H 8.120 -283 S HA 4.000 -283 S HB2 3.860 -283 S HB3 3.860 -283 S CA 60.540 -283 S CB 61.940 -283 S N 108.480 -284 E H 7.530 -284 E HA 4.240 -284 E HB2 1.700 -284 E HB3 1.540 -284 E HG2 1.890 -284 E HG3 1.890 -284 E CA 56.340 -284 E CB 30.840 -284 E CG 35.440 -284 E N 119.480 -285 F H 7.170 -285 F HA 4.540 -285 F HB2 4.040 -285 F HB3 2.580 -285 F HD1 6.690 -285 F HD2 6.690 -285 F HE1 6.900 -285 F HE2 6.900 -285 F HZ 6.900 -285 F CA 59.640 -285 F CB 40.740 -285 F CD1 132.840 -285 F CD2 132.840 -285 F CE1 131.640 -285 F CE2 131.640 -285 F CZ 131.640 -285 F N 115.880 -286 V H 7.480 -286 V HA 4.710 -286 V HB 1.900 -286 V HG1 0.700 -286 V HG2 0.740 -286 V CA 60.940 -286 V CB 32.340 -286 V CG1 21.240 -286 V CG2 22.140 -286 V N 118.080 -287 K H 9.240 -287 K HA 4.590 -287 K HB2 1.720 -287 K HB3 1.680 -287 K HG2 1.450 -287 K HG3 1.340 -287 K HD2 1.650 -287 K HD3 1.650 -287 K HE2 3.000 -287 K HE3 3.000 -287 K CA 52.840 -287 K CB 34.040 -287 K CG 24.040 -287 K CD 27.840 -287 K CE 42.040 -287 K N 130.480 -288 I H 8.420 -288 I HA 4.960 -288 I HB 1.900 -288 I HG12 1.430 -288 I HG13 1.100 -288 I HG2 0.690 -288 I HD1 0.370 -288 I CA 56.740 -288 I CB 36.040 -288 I CG1 25.640 -288 I CG2 16.840 -288 I CD1 9.440 -288 I N 125.180 -289 L H 8.920 -289 L HA 4.780 -289 L HB2 1.430 -289 L HB3 1.430 -289 L HG 1.430 -289 L HD1 0.550 -289 L HD2 0.700 -289 L CA 52.240 -289 L CB 44.640 -289 L CG 26.940 -289 L CD1 25.140 -289 L CD2 23.740 -289 L N 127.380 -290 D H 9.010 -290 D HA 4.370 -290 D HB2 2.720 -290 D HB3 2.680 -290 D CA 55.640 -290 D CB 39.640 -290 D N 121.180 -291 T H 7.070 -291 T HA 4.770 -291 T HB 4.640 -291 T HG2 1.190 -291 T CA 58.140 -291 T CB 71.140 -291 T CG2 21.140 -291 T N 107.180 -292 F H 8.660 -292 F HA 3.800 -292 F HB2 3.160 -292 F HB3 2.880 -292 F HD1 7.270 -292 F HD2 7.270 -292 F HE1 7.150 -292 F HE2 7.150 -292 F HZ 7.150 -292 F CA 61.440 -292 F CB 39.140 -292 F CD1 132.040 -292 F CD2 132.040 -292 F CE1 131.440 -292 F CE2 131.440 -292 F CZ 131.440 -292 F N 118.880 -293 E H 8.640 -293 E HA 4.060 -293 E HB2 2.060 -293 E HB3 2.060 -293 E HG2 2.440 -293 E HG3 2.330 -293 E CA 59.140 -293 E CB 29.040 -293 E CG 36.640 -293 E N 121.080 -294 K H 7.020 -294 K HA 4.240 -294 K HB2 2.060 -294 K HB3 1.830 -294 K HG2 1.670 -294 K HG3 1.550 -294 K HD2 1.920 -294 K HD3 1.920 -294 K HE2 3.020 -294 K HE3 3.020 -294 K CA 56.940 -294 K CB 33.340 -294 K CG 25.840 -294 K CD 31.940 -294 K CE 42.040 -294 K N 115.080 -295 L H 7.410 -295 L HA 3.650 -295 L HB2 1.690 -295 L HB3 1.380 -295 L HG 1.290 -295 L HD1 0.660 -295 L HD2 0.120 -295 L CA 57.740 -295 L CB 41.340 -295 L CG 26.840 -295 L CD1 24.840 -295 L CD2 22.540 -295 L N 120.180 -296 K H 7.480 -296 K HA 4.270 -296 K HB2 1.940 -296 K HB3 1.880 -296 K HG2 1.530 -296 K HG3 1.530 -296 K HD2 1.720 -296 K HD3 1.720 -296 K HE2 3.020 -296 K HE3 3.020 -296 K CA 58.440 -296 K CB 32.140 -296 K CG 24.140 -296 K CD 29.040 -296 K CE 42.040 -296 K N 115.980 -297 D H 7.450 -297 D HA 4.930 -297 D HB2 2.580 -297 D HB3 2.920 -297 D CA 54.640 -297 D CB 41.640 -297 D N 116.980 -298 L H 7.540 -298 L HA 4.360 -298 L HB2 1.910 -298 L HB3 1.680 -298 L HG 1.800 -298 L HD1 0.800 -298 L HD2 0.950 -298 L CA 56.440 -298 L CB 42.740 -298 L CG 27.140 -298 L CD1 26.040 -298 L CD2 24.240 -298 L N 120.580 -299 F H 8.940 -299 F HA 4.020 -299 F HB2 3.300 -299 F HB3 3.090 -299 F HD1 7.050 -299 F HD2 7.050 -299 F HE1 6.970 -299 F HE2 6.970 -299 F HZ 6.970 -299 F CA 62.940 -299 F CB 38.540 -299 F CD1 131.940 -299 F CD2 131.940 -299 F CE1 131.340 -299 F CE2 131.340 -299 F CZ 131.340 -299 F N 119.080 -300 T H 8.000 -300 T HA 3.730 -300 T HB 4.190 -300 T HG2 1.270 -300 T CA 66.140 -300 T CB 68.440 -300 T CG2 21.940 -300 T N 112.380 -301 E H 7.570 -301 E HA 4.100 -301 E HB2 2.070 -301 E HB3 2.070 -301 E HG2 2.270 -301 E HG3 2.160 -301 E CA 58.440 -301 E CB 29.740 -301 E CG 35.840 -301 E N 120.280 -302 L H 7.940 -302 L HA 3.790 -302 L HB2 1.470 -302 L HB3 1.410 -302 L HG 1.500 -302 L HD1 0.670 -302 L HD2 0.670 -302 L CA 57.440 -302 L CB 42.040 -302 L CG 26.740 -302 L CD1 24.240 -302 L CD2 24.240 -302 L N 120.180 -303 Q H 8.310 -303 Q HA 3.470 -303 Q HB2 1.620 -303 Q HB3 1.370 -303 Q HG2 1.990 -303 Q HG3 1.990 -303 Q CA 58.740 -303 Q CB 27.740 -303 Q CG 33.640 -303 Q N 117.480 -303 Q NE2 111.800 -304 K H 7.160 -304 K HA 3.950 -304 K HB2 1.830 -304 K HB3 1.340 -304 K HG2 1.010 -304 K HG3 0.770 -304 K HD2 1.440 -304 K HD3 1.440 -304 K HE2 2.770 -304 K HE3 2.770 -304 K CA 58.940 -304 K CB 32.840 -304 K CG 24.340 -304 K CD 29.040 -304 K CE 41.940 -304 K N 115.880 -305 K H 7.440 -305 K HA 4.170 -305 K HB2 1.720 -305 K HB3 1.830 -305 K HG2 1.430 -305 K HG3 1.330 -305 K HD2 1.540 -305 K HD3 1.450 -305 K HE2 2.760 -305 K HE3 2.760 -305 K CA 56.540 -305 K CB 31.940 -305 K CG 24.040 -305 K CD 28.040 -305 K CE 41.840 -305 K N 116.980 -306 I H 7.680 -306 I HA 3.930 -306 I HB 1.840 -306 I HG12 1.440 -306 I HG13 1.050 -306 I HG2 0.790 -306 I HD1 0.640 -306 I CA 62.640 -306 I CB 37.740 -306 I CG1 27.740 -306 I CG2 17.440 -306 I CD1 12.640 -306 I N 116.580 -307 Y H 7.770 -307 Y HA 4.560 -307 Y HB2 3.070 -307 Y HB3 3.070 -307 Y HD1 6.940 -307 Y HD2 6.940 -307 Y HE1 6.680 -307 Y HE2 6.680 -307 Y CA 58.440 -307 Y CB 38.140 -307 Y CD1 132.140 -307 Y CD2 132.140 -307 Y CE1 118.440 -307 Y CE2 118.440 -307 Y N 119.980 -308 V H 7.540 -308 V HA 4.020 -308 V HB 2.130 -308 V HG1 0.930 -308 V HG2 0.930 -308 V CA 62.840 -308 V CB 32.140 -308 V CG1 21.040 -308 V CG2 21.040 -308 V N 118.380 -309 I H 7.780 -309 I HA 4.080 -309 I HB 1.960 -309 I HG12 1.600 -309 I HG13 1.230 -309 I HG2 0.870 -309 I HD1 0.890 -309 I CA 61.740 -309 I CG1 27.640 -309 I CG2 17.840 -309 I CD1 13.540 -309 I N 121.580 -310 E H 8.140 -310 E HA 4.170 -310 E HB2 2.300 -310 E HB3 2.210 -310 E HG2 2.300 -310 E HG3 2.220 -310 E CG 36.240 -311 G H 7.790 -311 G HA2 3.730 -311 G HA3 3.730 - -S2 -127 0.468586594648 K -155 0.960451751309 K -175 0.890060291122 T - -pH -7.20 diff --git a/train_model/shifts/R041_bmr4567.tab b/train_model/shifts/R041_bmr4567.tab deleted file mode 100644 index 7bcf8ce..0000000 --- a/train_model/shifts/R041_bmr4567.tab +++ /dev/null @@ -1,1055 +0,0 @@ -DATA SEQUENCE SSRAKRIMKEIQAVKDDPAAHITLEFVSESDIHHLKGTFLGPGTPYEGGKFVVDIEVMEYPFKKMQFDTKVYPNISSVTGAICLDILRNAWSPVITLKSALISLQALLQSPEPNDQDAEVAQHYLRDRESFNKTAALWTRLYAS - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 S C 173.800 -2 S H 8.430 -2 S HA 4.640 -2 S CA 54.680 -2 S N 118.970 -3 R H 9.750 -3 R CA 59.600 -3 R CB 30.300 -3 R N 124.530 -4 A H 8.180 -4 A HA 4.050 -4 A HB 1.520 -4 A C 179.720 -4 A CA 55.560 -4 A CB 18.510 -4 A N 120.920 -5 K H 7.990 -5 K HA 4.050 -5 K HB3 1.970 -5 K C 179.550 -5 K CA 59.360 -5 K CB 32.210 -5 K N 116.650 -6 R H 7.970 -6 R HA 4.270 -6 R CA 58.730 -6 R CB 28.700 -6 R N 119.660 -7 I H 8.450 -7 I HA 3.730 -7 I HB 2.050 -7 I HG2 1.100 -7 I CG2 17.580 -8 M C 179.990 -9 K H 8.000 -9 K HA 4.170 -9 K C 179.840 -9 K CA 59.460 -9 K CB 32.270 -9 K N 120.560 -10 E H 8.420 -10 E HA 4.160 -10 E HB3 1.770 -10 E C 179.740 -10 E CA 60.030 -10 E CB 29.480 -10 E N 121.030 -11 I H 8.230 -11 I HA 3.670 -11 I HB 2.000 -11 I HD1 0.410 -11 I HG2 0.910 -11 I C 179.050 -11 I CA 64.460 -11 I CB 37.650 -11 I CD1 13.070 -11 I CG2 17.130 -11 I N 118.660 -12 Q H 8.030 -12 Q HA 3.870 -12 Q HB2 2.270 -12 Q HB3 2.210 -12 Q HG2 2.480 -12 Q HG3 2.560 -12 Q HE21 6.910 -12 Q HE22 7.920 -12 Q C 176.430 -12 Q CA 58.600 -12 Q CB 27.940 -12 Q CG 33.310 -12 Q CD 180.310 -12 Q N 120.520 -12 Q NE2 114.840 -13 A H 8.070 -13 A HA 4.250 -13 A HB 1.600 -13 A C 181.300 -13 A CA 54.720 -13 A CB 18.470 -13 A N 119.210 -14 V H 7.450 -14 V HA 3.770 -14 V HB 2.350 -14 V HG1 1.070 -14 V HG2 0.920 -14 V C 178.510 -14 V CA 65.970 -14 V CB 31.280 -14 V CG1 22.850 -14 V CG2 22.410 -14 V N 115.990 -15 K H 7.800 -15 K HA 4.050 -15 K HB3 1.970 -15 K C 178.480 -15 K CA 58.840 -15 K CB 32.240 -15 K N 120.870 -16 D H 8.010 -16 D HA 4.620 -16 D HB2 2.690 -16 D HB3 2.860 -16 D C 175.140 -16 D CA 54.880 -16 D CB 40.890 -16 D N 115.700 -17 D H 7.260 -17 D HA 5.210 -17 D HB2 2.930 -17 D HB3 2.500 -17 D C 175.310 -17 D CA 50.730 -17 D CB 41.140 -18 P C 178.600 -18 P CA 64.350 -18 P CB 31.620 -19 A H 8.110 -19 A HA 4.070 -19 A HB 1.410 -19 A C 177.970 -19 A CA 53.370 -19 A CB 18.330 -19 A N 120.140 -20 A H 7.320 -20 A HA 4.210 -20 A HB 1.490 -20 A C 177.680 -20 A CA 52.890 -20 A CB 18.170 -21 H HA 4.280 -21 H HB3 3.350 -21 H C 176.420 -21 H CA 57.120 -21 H CB 27.790 -22 I H 8.010 -22 I HA 5.150 -22 I HB 1.700 -22 I HG13 1.260 -22 I HD1 0.870 -22 I HG2 0.980 -22 I C 176.140 -22 I CA 58.820 -22 I CB 40.720 -22 I CG1 27.260 -22 I CD1 13.640 -22 I CG2 18.620 -22 I N 118.940 -23 T H 8.340 -23 T HA 4.730 -23 T HB 4.210 -23 T HG2 1.070 -23 T C 172.940 -23 T CA 59.940 -23 T CB 71.440 -23 T N 115.240 -24 L H 8.240 -24 L HA 5.060 -24 L HB3 1.350 -24 L HD1 0.730 -24 L C 174.260 -24 L CA 54.310 -24 L CB 46.450 -24 L CD1 25.690 -24 L N 121.930 -25 E H 8.330 -25 E HA 4.610 -25 E HB3 1.750 -25 E C 175.480 -25 E CA 53.800 -25 E CB 34.210 -25 E N 120.360 -26 F H 8.500 -26 F HA 4.390 -26 F HB2 2.820 -26 F HB3 2.750 -26 F C 177.210 -26 F CA 58.120 -26 F CB 39.190 -26 F N 119.920 -27 V H 8.150 -27 V HA 3.760 -27 V HB 1.730 -27 V HG1 0.410 -27 V HG2 0.810 -27 V CA 65.020 -27 V CB 31.560 -27 V CG1 21.710 -27 V CG2 20.920 -27 V N 122.610 -28 S H 8.970 -28 S HA 4.730 -28 S HB2 3.800 -28 S HB3 3.970 -28 S CA 56.440 -28 S CB 64.930 -28 S N 113.990 -29 E H 8.300 -29 E HA 4.410 -29 E C 176.370 -29 E CA 58.340 -29 E CB 29.440 -29 E N 116.220 -30 S H 7.940 -30 S HA 4.300 -30 S HB2 3.850 -30 S HB3 3.920 -30 S C 173.720 -30 S CA 58.760 -30 S CB 63.450 -30 S N 111.590 -31 D H 7.500 -31 D HA 4.980 -31 D HB2 2.910 -31 D HB3 2.590 -31 D CA 53.070 -31 D CB 42.320 -31 D N 121.070 -32 I H 8.020 -32 I HA 4.150 -32 I HB 1.980 -32 I HG12 1.060 -32 I HG13 1.120 -32 I HD1 0.770 -32 I HG2 0.570 -32 I CA 61.360 -32 I CB 38.270 -32 I CG1 26.210 -32 I CD1 14.560 -32 I CG2 17.250 -32 I N 117.690 -33 H H 7.990 -33 H HA 4.490 -33 H HB3 3.300 -33 H CA 56.530 -33 H CB 30.440 -33 H N 112.390 -34 H H 7.230 -34 H HA 5.720 -34 H HB2 2.770 -34 H HB3 3.300 -34 H C 174.090 -34 H CA 53.740 -34 H CB 30.730 -34 H N 118.170 -35 L H 9.700 -35 L HA 5.310 -35 L HB3 1.220 -35 L C 175.010 -35 L CA 54.210 -35 L CB 46.700 -35 L N 127.820 -36 K H 8.630 -36 K HA 5.240 -36 K HB3 1.610 -36 K C 177.530 -36 K CA 53.660 -36 K N 115.250 -37 G H 9.650 -37 G HA2 5.580 -37 G HA3 3.280 -37 G C 171.890 -37 G CA 43.950 -37 G N 113.280 -38 T H 8.700 -38 T HA 5.930 -38 T HB 3.940 -38 T HG2 1.070 -38 T C 173.190 -38 T CA 60.020 -38 T CB 71.950 -38 T N 114.310 -39 F H 8.400 -39 F HA 5.330 -39 F HB2 3.050 -39 F HB3 3.370 -39 F C 172.810 -39 F CA 55.590 -39 F CB 41.510 -39 F N 115.800 -40 L H 9.170 -40 L HA 5.490 -40 L HB3 1.960 -40 L HD1 0.870 -40 L CA 52.900 -40 L CD1 25.020 -40 L N 119.200 -41 G H 9.300 -43 P C 177.730 -43 P CA 62.730 -44 G H 9.360 -44 G HA2 4.730 -44 G HA3 4.180 -44 G C 174.130 -44 G CA 45.880 -44 G N 109.290 -45 T H 7.360 -45 T HA 5.160 -45 T HB 3.110 -45 T HG2 1.380 -45 T C 174.750 -45 T CA 59.100 -45 T CB 70.530 -45 T CG2 21.640 -46 P C 175.270 -46 P CA 63.850 -46 P CB 32.570 -47 Y H 7.200 -47 Y HA 5.280 -47 Y HB2 2.400 -47 Y HB3 2.470 -47 Y C 175.760 -47 Y CA 56.080 -47 Y CB 38.410 -47 Y N 116.310 -48 E H 7.540 -48 E HA 3.670 -48 E C 177.170 -48 E CA 57.930 -48 E N 122.340 -49 G H 9.360 -49 G HA2 4.350 -49 G HA3 3.720 -49 G C 174.930 -49 G CA 44.940 -49 G N 115.310 -50 G H 8.300 -50 G HA2 4.210 -50 G HA3 3.310 -50 G C 171.870 -50 G CA 45.090 -50 G N 106.880 -51 K H 8.700 -51 K HA 4.620 -51 K HB3 1.470 -51 K C 173.760 -51 K CA 55.440 -51 K CB 33.380 -51 K N 125.020 -52 F H 8.690 -52 F HA 4.420 -52 F HB2 2.400 -52 F HB3 2.350 -52 F C 173.700 -52 F CA 57.400 -52 F N 124.620 -53 V H 8.860 -53 V HA 4.650 -53 V HB 1.970 -53 V C 175.740 -53 V CA 60.800 -53 V N 120.430 -54 V H 9.650 -54 V HA 4.200 -54 V HB 1.570 -54 V HG1 0.430 -54 V HG2 0.260 -54 V C 174.120 -54 V CA 60.570 -54 V CB 34.870 -54 V CG1 21.050 -54 V CG2 20.880 -54 V N 127.570 -55 D H 9.280 -55 D HA 4.800 -55 D HB3 2.710 -55 D C 175.530 -55 D CA 55.370 -55 D CB 44.010 -55 D N 127.910 -56 I H 8.820 -56 I HA 4.930 -56 I HB 1.590 -56 I HG2 0.620 -56 I C 174.450 -56 I CA 60.340 -56 I CB 41.020 -56 I CG2 17.590 -56 I N 124.220 -57 E H 9.020 -57 E HA 5.220 -57 E HB3 1.860 -57 E HG2 2.050 -57 E HG3 1.770 -57 E C 175.980 -57 E CA 54.250 -57 E CB 32.210 -57 E CG 36.280 -57 E N 127.770 -58 V H 9.240 -58 V HA 4.100 -58 V HB 1.970 -58 V HG1 0.650 -58 V HG2 0.480 -58 V CG1 21.310 -58 V CG2 21.670 -60 M HA 4.150 -60 M HB2 2.700 -60 M HB3 2.590 -60 M HG3 2.110 -60 M C 178.060 -60 M CA 57.980 -60 M CB 31.850 -60 M CG 31.430 -61 E H 8.740 -61 E HA 4.410 -61 E HB2 2.480 -61 E HB3 2.310 -61 E HG2 2.490 -61 E HG3 2.270 -61 E C 176.670 -61 E CA 57.010 -61 E CB 29.310 -61 E CG 36.970 -61 E N 113.290 -62 Y H 7.670 -62 Y HA 4.540 -62 Y C 174.750 -62 Y CA 57.920 -62 Y CB 40.950 -63 P C 174.660 -63 P CA 63.550 -63 P CB 33.170 -64 F H 9.070 -64 F HA 4.410 -64 F HB2 3.430 -64 F HB3 3.130 -64 F C 175.530 -64 F CA 60.170 -64 F CB 38.230 -64 F N 124.610 -65 K H 7.000 -65 K HA 4.460 -65 K HB3 1.670 -65 K HG3 1.480 -65 K HD3 1.780 -65 K HE3 3.020 -65 K CG 25.060 -65 K CD 28.840 -68 K H 8.820 -68 K HB3 2.220 -69 M C 175.260 -70 Q H 9.010 -70 Q HA 4.970 -70 Q C 173.600 -71 F C 177.040 -71 F CA 61.540 -71 F CB 38.180 -72 D H 9.270 -72 D HA 4.710 -72 D HB2 2.600 -72 D HB3 2.440 -72 D C 177.770 -72 D CA 55.310 -72 D CB 40.820 -72 D N 125.160 -73 T H 7.480 -73 T HA 4.210 -73 T HB 3.980 -73 T HG2 1.550 -73 T C 173.590 -73 T CA 63.170 -73 T CB 71.040 -73 T CG2 22.420 -73 T N 117.120 -74 K H 8.130 -74 K HA 4.310 -74 K HB3 1.240 -74 K HG3 0.950 -74 K HD3 1.110 -74 K C 175.330 -74 K CA 56.950 -74 K CB 32.340 -74 K CG 20.570 -74 K CD 32.890 -74 K N 127.860 -75 V H 8.670 -75 V HA 4.530 -75 V HB 1.590 -75 V HG1 0.620 -75 V HG2 0.510 -75 V CA 61.160 -75 V CB 35.270 -75 V CG1 22.030 -75 V CG2 21.930 -75 V N 123.640 -76 Y H 8.700 -76 Y HA 4.220 -76 Y HB2 2.700 -76 Y HB3 2.690 -78 P C 176.650 -78 P CA 65.230 -78 P CB 32.290 -79 N HA 4.690 -79 N C 171.600 -79 N CA 55.340 -79 N CB 41.080 -79 N N 117.280 -80 I H 7.650 -80 I HA 4.910 -80 I CA 59.220 -80 I CB 42.830 -80 I N 120.530 -81 S H 9.090 -81 S HA 4.680 -81 S CA 58.250 -81 S CB 63.080 -81 S N 118.610 -82 S H 9.980 -82 S HA 4.510 -82 S HB2 4.160 -82 S HB3 4.060 -82 S C 174.050 -82 S CA 61.120 -82 S CB 63.160 -82 S N 128.530 -83 V H 8.120 -83 V HA 4.180 -83 V HB 2.030 -83 V HG1 1.040 -83 V HG2 1.100 -83 V C 178.080 -83 V CA 64.510 -83 V CB 33.690 -83 V CG1 21.250 -83 V CG2 21.650 -83 V N 120.670 -84 T H 8.100 -84 T HA 4.600 -84 T HG2 1.300 -84 T C 176.630 -84 T CA 61.650 -84 T CG2 21.050 -84 T N 105.800 -85 G H 7.860 -85 G HA2 5.030 -85 G HA3 3.900 -85 G C 174.470 -85 G CA 46.340 -85 G N 109.000 -86 A H 7.870 -86 A HA 4.490 -86 A HB 1.410 -86 A CA 53.090 -86 A CB 19.370 -86 A N 121.740 -87 I H 8.760 -87 I HA 4.590 -87 I HB 1.560 -87 I CA 60.470 -87 I CB 42.650 -87 I N 118.400 -88 C H 8.860 -88 C HA 4.590 -88 C HB3 2.930 -88 C CA 57.530 -88 C CB 26.770 -88 C N 126.450 -89 L H 7.600 -89 L HA 4.670 -89 L HB3 1.530 -89 L CA 54.350 -89 L CB 45.120 -90 D CA 58.440 -90 D CB 39.220 -91 I H 8.400 -91 I HA 3.790 -91 I HB 2.080 -91 I HG2 0.990 -91 I C 173.810 -91 I CA 64.220 -91 I CB 38.670 -91 I CG2 18.330 -91 I N 116.670 -92 L H 7.200 -92 L HA 4.630 -92 L HB3 1.890 -92 L C 178.440 -92 L CA 54.030 -92 L CB 41.160 -92 L N 113.180 -93 R H 8.030 -93 R HA 4.560 -93 R HB2 1.920 -93 R HB3 2.000 -93 R HD3 3.290 -93 R C 180.070 -93 R CA 56.160 -93 R CB 31.360 -93 R CD 43.600 -93 R N 120.920 -94 N H 8.460 -94 N HA 4.840 -94 N HB2 2.930 -94 N HB3 3.000 -94 N C 175.630 -94 N CA 54.760 -94 N CB 38.810 -94 N N 117.630 -95 A H 7.930 -95 A HA 4.710 -95 A HB 1.190 -95 A C 175.830 -95 A CA 50.990 -95 A CB 18.540 -95 A N 120.590 -96 W H 7.480 -96 W HA 4.360 -96 W C 176.190 -96 W CA 59.040 -96 W CB 30.050 -96 W N 120.480 -97 S H 5.620 -97 S HA 4.660 -97 S HB2 3.320 -97 S HB3 3.860 -97 S C 171.600 -97 S CA 54.240 -97 S CB 64.350 -98 P C 176.340 -98 P CA 63.900 -98 P CB 31.820 -99 V H 6.820 -99 V HA 3.940 -99 V HB 2.040 -99 V HG1 0.740 -99 V HG2 0.810 -99 V C 176.630 -99 V CA 62.100 -99 V CB 31.510 -99 V CG1 19.510 -99 V CG2 20.790 -99 V N 111.900 -100 I H 7.360 -100 I HA 3.530 -100 I HB 1.270 -100 I HD1 0.830 -100 I HG2 0.750 -100 I CA 62.130 -100 I CB 35.620 -100 I CD1 17.960 -100 I CG2 22.360 -100 I N 124.600 -101 T H 6.810 -101 T HA 4.900 -101 T HB 3.460 -101 T HG2 1.210 -101 T CA 58.630 -101 T CB 72.000 -101 T CG2 21.670 -101 T N 110.970 -102 L H 9.960 -102 L C 179.410 -102 L CA 58.690 -102 L CB 41.040 -102 L N 121.420 -103 K H 8.770 -103 K C 177.520 -103 K CA 60.470 -103 K CB 32.430 -103 K N 117.040 -104 S H 7.900 -104 S HA 4.110 -104 S HB2 4.050 -104 S HB3 4.000 -104 S C 177.750 -104 S CA 61.230 -104 S CB 62.800 -104 S N 113.120 -105 A H 8.810 -105 A HA 4.020 -105 A HB 1.520 -105 A C 179.110 -105 A CA 55.430 -105 A CB 17.400 -105 A N 125.270 -106 L H 8.170 -106 L HA 3.810 -106 L C 178.960 -106 L CA 58.370 -106 L CB 41.140 -106 L N 118.020 -107 I H 8.250 -107 I HA 3.600 -107 I HB 1.940 -107 I HG13 0.790 -107 I HD1 1.080 -107 I HG2 0.930 -107 I C 179.570 -107 I CA 65.090 -107 I CG1 25.440 -107 I CD1 16.670 -107 I CG2 17.100 -107 I N 120.700 -108 S H 8.360 -108 S HA 4.230 -108 S C 177.040 -108 S CA 62.470 -108 S N 118.240 -109 L H 7.830 -109 L HA 3.970 -109 L HB3 1.740 -109 L C 177.770 -109 L CA 57.300 -109 L CB 41.320 -109 L N 124.160 -110 Q H 7.420 -110 Q HA 3.370 -110 Q HG2 2.230 -110 Q HG3 2.080 -110 Q C 178.010 -110 Q CA 59.570 -110 Q CB 29.340 -110 Q CG 34.400 -110 Q N 120.210 -111 A H 8.100 -111 A HA 4.180 -111 A HB 1.510 -111 A C 180.330 -111 A CA 54.400 -111 A CB 17.590 -111 A N 120.140 -112 L H 7.770 -112 L HA 4.110 -112 L C 180.250 -112 L CA 56.580 -112 L CB 42.160 -112 L N 121.900 -113 L H 7.530 -113 L HA 3.630 -113 L HB3 1.820 -113 L C 177.280 -113 L CA 58.230 -113 L CB 39.530 -113 L N 118.030 -114 Q H 7.240 -114 Q HA 4.260 -114 Q HB3 2.380 -114 Q HG3 2.460 -114 Q CA 57.750 -114 Q CB 29.720 -114 Q CG 34.330 -114 Q N 114.460 -115 S H 7.940 -115 S HA 4.930 -115 S HB2 3.930 -115 S HB3 3.690 -115 S CA 54.450 -115 S CB 63.210 -116 P C 175.150 -116 P CA 61.140 -116 P CB 31.830 -117 E H 8.500 -117 E HA 4.490 -117 E HB3 1.800 -117 E C 176.430 -117 E CA 54.920 -117 E CB 32.470 -118 P C 175.200 -118 P CA 64.280 -118 P CB 32.030 -119 N H 8.740 -119 N HA 4.610 -119 N HB2 2.830 -119 N HB3 2.750 -119 N C 174.760 -119 N CA 53.880 -119 N CB 37.980 -119 N N 115.480 -120 D H 7.200 -120 D HA 4.980 -120 D HB2 2.230 -120 D HB3 2.710 -122 Q HE21 6.860 -122 Q HE22 7.540 -122 Q CA 55.720 -122 Q CB 29.560 -122 Q CG 33.930 -122 Q CD 179.730 -122 Q NE2 111.280 -123 D H 7.370 -123 D HA 4.890 -123 D HB2 2.600 -123 D HB3 2.990 -123 D C 176.000 -123 D CA 52.930 -123 D CB 42.700 -124 A HA 3.930 -124 A HB 1.520 -124 A C 175.970 -124 A CA 55.530 -124 A CB 18.370 -125 E H 8.570 -125 E HA 4.120 -125 E HB3 2.220 -125 E C 179.930 -125 E CA 59.630 -125 E CB 29.160 -125 E N 117.560 -126 V H 7.840 -126 V HA 3.680 -126 V HB 1.830 -126 V HG1 0.280 -126 V HG2 0.730 -126 V C 177.430 -126 V CA 66.280 -126 V CB 31.880 -126 V CG1 21.310 -126 V CG2 21.820 -126 V N 122.310 -127 A H 8.210 -127 A HA 3.730 -127 A HB 1.520 -127 A C 178.560 -127 A CA 55.560 -127 A CB 18.510 -127 A N 120.920 -128 Q H 8.140 -128 Q HA 4.040 -128 Q HB2 2.250 -128 Q HB3 2.220 -128 Q HE21 6.890 -128 Q HE22 7.500 -128 Q C 178.330 -128 Q CA 58.780 -128 Q CB 28.390 -128 Q CD 180.190 -128 Q N 114.870 -128 Q NE2 111.870 -129 H H 7.890 -129 H HA 4.520 -129 H C 176.330 -129 H CA 57.810 -129 H CB 32.170 -129 H N 121.380 -130 Y H 8.190 -130 Y HA 4.380 -130 Y HB3 2.990 -130 Y C 176.710 -130 Y CA 61.720 -130 Y CB 38.520 -130 Y N 116.770 -131 L H 7.880 -131 L HA 3.960 -131 L HB2 1.870 -131 L HB3 1.830 -131 L HG 1.580 -131 L HD1 0.800 -131 L C 179.180 -131 L CA 56.440 -131 L CB 43.080 -131 L CG 27.650 -131 L CD1 25.010 -131 L N 114.760 -132 R H 8.440 -132 R HA 4.200 -132 R HB2 1.970 -132 R HB3 2.040 -132 R HG3 1.780 -132 R HD2 3.290 -132 R HD3 3.260 -132 R C 177.430 -132 R CA 58.130 -132 R CB 31.000 -132 R CG 27.530 -132 R CD 42.890 -132 R N 119.160 -133 D H 8.100 -133 D HA 4.710 -133 D HB2 2.670 -133 D HB3 2.980 -133 D C 174.180 -133 D CA 53.160 -133 D CB 40.990 -133 D N 117.460 -134 R H 8.730 -134 R HA 3.740 -134 R HB3 1.760 -134 R HG3 1.200 -134 R HD3 2.640 -134 R C 178.050 -134 R CA 57.680 -134 R CB 28.960 -134 R CG 26.530 -134 R N 126.900 -135 E H 8.300 -135 E HA 4.140 -135 E HB3 2.100 -135 E HG2 2.320 -135 E HG3 2.380 -135 E C 179.500 -135 E CA 59.320 -135 E CB 29.080 -135 E CG 36.590 -135 E N 116.620 -136 S H 7.720 -136 S HA 4.290 -136 S HB2 4.120 -136 S HB3 4.090 -136 S C 178.480 -136 S CA 60.050 -136 S CB 62.140 -136 S N 114.500 -137 F H 8.700 -137 F C 176.210 -137 F CA 62.720 -137 F CB 38.230 -137 F N 124.930 -138 N H 8.970 -138 N HA 4.160 -138 N HB3 3.160 -138 N C 178.350 -138 N CA 55.500 -138 N CB 37.230 -138 N N 120.080 -139 K H 7.820 -139 K HA 4.060 -139 K HB3 1.970 -139 K HG3 1.530 -139 K HD3 1.700 -139 K HE3 3.030 -139 K C 180.050 -139 K CA 59.550 -139 K CB 32.370 -139 K CG 25.400 -139 K CD 29.250 -139 K CE 42.060 -139 K N 120.110 -140 T H 7.820 -140 T HA 3.770 -140 T HB 3.490 -140 T HG2 -0.040 -140 T C 174.920 -140 T CA 67.250 -140 T CB 68.630 -140 T CG2 19.800 -140 T N 119.010 -141 A H 8.730 -141 A HA 3.940 -141 A HB 1.050 -141 A C 180.990 -141 A CA 55.510 -141 A CB 17.380 -141 A N 123.590 -142 A H 8.390 -142 A HA 4.590 -142 A HB 1.530 -142 A C 180.260 -142 A CA 54.870 -142 A CB 17.820 -142 A N 121.900 -143 L H 7.890 -143 L HA 4.220 -143 L C 179.040 -143 L CA 58.360 -143 L CB 41.120 -143 L N 122.740 -144 W H 9.190 -144 W HA 4.310 -144 W C 180.980 -144 W CA 61.390 -144 W N 118.740 -145 T H 8.510 -145 T HA 4.160 -145 T HG2 1.200 -145 T C 176.600 -145 T CA 67.990 -145 T CG2 22.040 -145 T N 122.830 -146 R H 7.910 -146 R HA 3.990 -146 R HB3 1.920 -146 R C 178.860 -146 R CA 59.070 -146 R CB 30.040 -146 R N 122.170 -147 L H 8.560 -147 L HA 3.820 -147 L HD1 0.730 -147 L HD2 0.270 -147 L C 180.160 -147 L CA 56.950 -147 L CB 41.800 -147 L N 116.330 -148 Y H 8.120 -148 Y HA 5.060 -148 Y HB3 3.630 -148 Y C 176.360 -148 Y CA 57.230 -148 Y CB 39.920 -148 Y N 112.960 -149 A H 7.850 -149 A HA 4.870 -149 A HB 1.070 -149 A C 176.400 -149 A CA 50.800 -149 A CB 20.240 -149 A N 123.830 -150 S H 7.480 -150 S HA 4.470 -150 S HB2 3.910 -150 S HB3 3.910 - -S2 -1 0.780461413012 S -2 0.808459742431 S -3 0.8699501841 R -4 0.87574650526 A -5 0.880666672064 K -6 0.883839780937 R -7 0.889269495375 I -8 0.891672496834 M -9 0.893512429037 K -10 0.892379760384 E -11 0.88967437371 I -12 0.885865619241 Q -13 0.883268149293 A -14 0.875785924045 V -15 0.865445084337 K -16 0.849472931481 D -17 0.831900645812 D -18 0.78256903017 P -19 0.759017930029 A -20 0.766596451836 A -21 0.819958846087 H -22 0.864379469303 I -23 0.870909139787 T -24 0.854667408019 L -25 0.811539062027 E -26 0.791523255131 F -27 0.785218452103 V -28 0.789026770722 S -29 0.757375848515 E -30 0.695389853511 S -31 0.675081857258 D -32 0.702510200706 I -33 0.788403632019 H -34 0.862455552105 H -35 0.906966952729 L -36 0.921191195757 K -37 0.927787019011 G -38 0.931255647751 T -39 0.93519588286 F -40 0.940109720176 L -41 0.943651209432 G -49 0.823145356989 G -53 0.844853594324 V -122 0.297178661227 Q - -pH -7.50 diff --git a/train_model/shifts/R042_bmr5182.tab b/train_model/shifts/R042_bmr5182.tab deleted file mode 100644 index 42952c3..0000000 --- a/train_model/shifts/R042_bmr5182.tab +++ /dev/null @@ -1,1365 +0,0 @@ -DATA SEQUENCE GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGSAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGECGS - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 G H 7.710 -1 G C 169.890 -1 G CA 43.490 -1 G N 119.880 -2 A H 8.550 -2 A C 177.450 -2 A CA 52.670 -2 A CB 19.240 -2 A N 123.480 -3 N H 8.520 -3 N C 174.750 -3 N CA 53.460 -3 N CB 38.850 -3 N N 118.580 -4 K H 8.150 -4 K C 176.350 -4 K CA 56.280 -4 K CB 33.110 -4 K N 121.660 -5 T H 8.390 -5 T C 173.810 -5 T CA 63.340 -5 T CB 69.040 -5 T N 120.920 -6 V H 8.680 -6 V C 174.670 -6 V CA 62.590 -6 V CB 32.620 -6 V N 129.260 -7 V H 9.790 -7 V C 175.830 -7 V CA 63.720 -7 V CB 32.260 -7 V N 130.040 -8 V H 8.650 -8 V C 176.310 -8 V CA 59.670 -8 V CB 33.080 -8 V N 130.500 -9 T H 8.980 -9 T C 171.410 -9 T CA 60.070 -9 T CB 68.440 -9 T N 124.160 -10 T H 7.830 -10 T C 169.890 -10 T CA 61.350 -10 T CB 68.640 -10 T N 123.780 -11 I H 7.810 -11 I C 172.130 -11 I CA 58.980 -11 I CB 42.780 -11 I N 119.420 -12 L H 7.830 -12 L C 174.790 -12 L CA 55.210 -12 L CB 39.420 -12 L N 124.110 -13 E H 7.780 -13 E C 176.490 -13 E CA 54.970 -13 E CB 33.430 -13 E N 128.020 -14 S H 9.540 -14 S C 170.730 -14 S CA 58.870 -14 S CB 62.500 -14 S N 131.270 -15 P C 173.800 -15 P CA 63.860 -15 P CB 32.840 -16 Y H 8.250 -16 Y C 176.860 -16 Y CA 62.480 -16 Y CB 37.560 -16 Y N 124.110 -17 V H 7.940 -17 V C 174.010 -17 V CA 64.130 -17 V CB 34.110 -17 V N 117.500 -18 M H 9.330 -18 M C 175.120 -18 M CA 53.750 -18 M CB 35.910 -18 M N 125.390 -19 M H 8.750 -19 M C 177.700 -19 M CA 54.940 -19 M CB 30.940 -19 M N 119.500 -20 K H 8.520 -20 K C 177.630 -20 K CA 57.470 -20 K CB 33.810 -20 K N 125.830 -21 K H 8.860 -21 K C 177.450 -21 K CA 58.630 -21 K CB 31.700 -21 K N 123.320 -22 N H 8.730 -22 N C 176.110 -22 N CA 53.400 -22 N CB 36.840 -22 N N 116.280 -23 H H 7.630 -23 H C 175.480 -23 H CA 58.790 -23 H CB 28.660 -23 H N 114.710 -24 E H 8.690 -24 E C 177.160 -24 E CA 59.060 -24 E CB 28.520 -24 E N 120.360 -25 M H 7.850 -25 M C 175.420 -25 M CA 55.040 -25 M CB 32.130 -25 M N 115.920 -26 L H 7.450 -26 L C 174.950 -26 L CA 53.610 -26 L CB 43.880 -26 L N 121.400 -27 E H 8.330 -27 E C 177.000 -27 E CA 54.530 -27 E CB 32.920 -27 E N 117.640 -28 G H 8.820 -28 G C 177.210 -28 G CA 46.530 -28 G N 108.950 -29 N H 9.490 -29 N C 176.240 -29 N CA 55.550 -29 N CB 37.310 -29 N N 124.760 -30 E H 7.830 -30 E C 176.130 -30 E CA 57.580 -30 E CB 29.360 -30 E N 115.750 -31 R H 6.870 -31 R C 174.300 -31 R CA 58.730 -31 R CB 31.040 -31 R N 114.030 -32 Y H 6.860 -32 Y C 173.910 -32 Y CA 55.910 -32 Y CB 42.680 -32 Y N 113.520 -33 E H 9.190 -33 E C 172.880 -33 E CA 53.970 -33 E CB 32.990 -33 E N 115.550 -34 G H 8.260 -34 G C 174.260 -34 G CA 42.480 -34 G N 108.540 -35 Y H 7.340 -35 Y C 178.210 -35 Y CA 63.020 -35 Y CB 39.900 -35 Y N 118.690 -36 C H 10.200 -36 C C 175.430 -36 C CA 64.270 -36 C CB 27.460 -36 C N 113.720 -37 V H 6.660 -37 V C 178.610 -37 V CA 66.620 -37 V CB 30.810 -37 V N 123.410 -38 D H 8.080 -38 D C 179.130 -38 D CA 57.440 -38 D CB 41.040 -38 D N 122.460 -39 L H 8.300 -39 L C 177.770 -39 L CA 57.930 -39 L CB 41.780 -39 L N 119.960 -40 A H 7.980 -40 A C 177.800 -40 A CA 55.660 -40 A CB 17.340 -40 A N 119.890 -41 A H 7.240 -41 A C 181.370 -41 A CA 55.480 -41 A CB 17.870 -41 A N 117.920 -42 E H 7.660 -42 E C 180.090 -42 E CA 58.710 -42 E CB 29.580 -42 E N 117.520 -43 I H 8.610 -43 I C 177.570 -43 I CA 64.610 -43 I CB 36.590 -43 I N 121.240 -44 A H 8.210 -44 A C 180.050 -44 A CA 55.680 -44 A CB 20.090 -44 A N 122.700 -45 K H 7.550 -45 K C 179.110 -45 K CA 59.040 -45 K CB 32.010 -45 K N 117.370 -46 H H 7.630 -46 H C 177.130 -46 H CA 59.740 -46 H CB 30.180 -46 H N 116.500 -47 C H 8.080 -47 C C 175.160 -47 C CA 60.800 -47 C CB 29.740 -47 C N 113.960 -48 G H 7.900 -48 G C 173.930 -48 G CA 46.830 -48 G N 109.030 -49 F H 7.110 -49 F C 174.730 -49 F CA 54.600 -49 F CB 40.990 -49 F N 113.770 -50 K H 8.810 -50 K C 176.410 -50 K CA 55.330 -50 K CB 33.580 -50 K N 121.140 -51 Y H 8.410 -51 Y C 173.880 -51 Y CA 55.940 -51 Y CB 42.320 -51 Y N 116.840 -52 K H 8.810 -52 K C 175.490 -52 K CA 54.590 -52 K CB 35.490 -52 K N 122.100 -53 L H 8.760 -53 L C 176.160 -53 L CA 55.430 -53 L CB 42.180 -53 L N 125.120 -54 T H 8.680 -54 T C 171.040 -54 T CA 60.260 -54 T CB 71.280 -54 T N 119.290 -55 I H 8.100 -55 I C 176.690 -55 I CA 57.630 -55 I CB 34.780 -55 I N 122.650 -56 V H 8.780 -56 V C 177.440 -56 V CA 61.400 -56 V CB 30.680 -56 V N 130.480 -57 G H 8.920 -57 G C 175.440 -57 G CA 48.410 -57 G N 118.400 -58 D H 7.850 -58 D C 178.240 -58 D CA 52.700 -58 D CB 40.720 -58 D N 116.540 -59 G H 7.390 -59 G C 173.770 -59 G CA 46.580 -59 G N 105.520 -60 K H 7.820 -60 K C 175.470 -60 K CA 55.280 -60 K CB 35.190 -60 K N 119.610 -61 Y H 8.380 -61 Y C 177.820 -61 Y CA 62.400 -61 Y CB 38.780 -61 Y N 119.060 -62 G H 7.890 -62 G C 172.800 -62 G CA 47.110 -62 G N 102.300 -63 A H 9.050 -63 A C 174.100 -63 A CA 51.510 -63 A CB 22.460 -63 A N 133.150 -64 R H 7.670 -64 R C 175.880 -64 R CA 54.210 -64 R CB 29.980 -64 R N 122.170 -65 D H 7.800 -65 D C 175.870 -65 D CA 55.220 -65 D CB 43.060 -65 D N 129.730 -66 A H 8.680 -66 A C 178.150 -66 A CA 55.010 -66 A CB 18.870 -66 A N 129.050 -67 D H 8.390 -67 D C 177.810 -67 D CA 56.450 -67 D CB 41.750 -67 D N 115.540 -68 T C 175.820 -68 T CB 70.320 -68 T CA 62.520 -69 K H 7.800 -69 K C 174.770 -69 K CA 57.730 -69 K CB 28.810 -69 K N 114.180 -70 I H 7.300 -70 I C 177.980 -70 I CA 60.360 -70 I CB 38.640 -70 I N 119.340 -71 W H 8.610 -71 W C 175.460 -71 W CA 58.250 -71 W CB 30.540 -71 W N 129.220 -72 N H 8.170 -72 N C 176.470 -72 N CA 50.390 -72 N CB 39.710 -72 N N 120.390 -73 G H 10.020 -73 G C 176.630 -73 G CA 46.630 -73 G N 106.570 -74 M H 7.650 -74 M C 177.970 -74 M CA 59.510 -74 M CB 34.660 -74 M N 123.620 -75 V H 7.430 -75 V C 177.230 -75 V CA 67.470 -75 V CB 31.360 -75 V N 114.280 -76 G H 7.750 -76 G C 174.310 -76 G CA 47.380 -76 G N 106.190 -77 E H 7.590 -77 E C 178.730 -77 E CA 60.700 -77 E CB 28.580 -77 E N 118.680 -78 L H 7.230 -78 L C 179.180 -78 L CA 57.030 -78 L CB 42.190 -78 L N 116.500 -79 V H 8.090 -79 V C 178.430 -79 V CA 65.890 -79 V CB 31.820 -79 V N 119.420 -80 Y H 8.140 -80 Y C 177.070 -80 Y CA 56.850 -80 Y CB 36.370 -80 Y N 114.660 -81 G H 7.180 -81 G C 175.130 -81 G CA 47.430 -81 G N 106.500 -82 K H 8.570 -82 K C 175.710 -82 K CA 56.390 -82 K CB 32.620 -82 K N 118.350 -83 A H 7.400 -83 A C 174.480 -83 A CA 50.860 -83 A CB 22.060 -83 A N 119.200 -84 D H 8.650 -84 D C 175.080 -84 D CA 56.380 -84 D CB 44.010 -84 D N 117.670 -85 I H 7.560 -85 I C 172.280 -85 I CA 59.570 -85 I CB 40.470 -85 I N 114.120 -86 A H 9.340 -86 A C 177.610 -86 A CA 50.600 -86 A CB 21.580 -86 A N 128.490 -87 I H 7.310 -87 I C 172.230 -87 I CA 62.070 -87 I CB 36.960 -87 I N 122.930 -88 A H 9.180 -88 A C 174.260 -88 A CA 51.250 -88 A CB 21.720 -88 A N 130.790 -89 P C 171.480 -89 P CA 60.480 -89 P CB 25.950 -90 L H 7.760 -90 L C 174.670 -90 L CA 53.260 -90 L CB 44.390 -90 L N 125.910 -91 T H 9.180 -91 T C 173.580 -91 T CA 63.810 -91 T CB 68.640 -91 T N 124.330 -92 I H 8.110 -92 I C 175.700 -92 I CA 62.660 -92 I CB 36.960 -92 I N 127.630 -93 T H 6.310 -93 T C 173.890 -93 T CA 58.230 -93 T CB 71.860 -93 T N 116.890 -94 L H 8.500 -94 L C 180.100 -94 L CA 55.460 -94 L CB 41.370 -94 L N 124.150 -95 V H 7.960 -95 V C 179.130 -95 V CA 65.580 -95 V CB 31.390 -95 V N 116.280 -96 R H 7.400 -96 R C 177.980 -96 R CA 59.290 -96 R CB 31.140 -96 R N 118.250 -97 E H 8.270 -97 E C 176.730 -97 E CA 57.990 -97 E CB 29.170 -97 E N 119.110 -98 E H 7.170 -98 E C 178.260 -98 E CA 59.110 -98 E CB 30.410 -98 E N 115.510 -99 V H 7.560 -99 V C 174.510 -99 V CA 61.580 -99 V CB 33.970 -99 V N 106.510 -100 I H 7.970 -100 I C 172.510 -100 I CA 60.280 -100 I CB 41.060 -100 I N 117.740 -101 D H 8.360 -101 D C 175.380 -101 D CA 52.930 -101 D CB 42.760 -101 D N 117.730 -102 F H 8.640 -102 F C 176.800 -102 F CA 56.860 -102 F CB 43.650 -102 F N 116.340 -103 S H 8.720 -103 S C 175.060 -103 S CA 58.510 -103 S CB 67.050 -103 S N 115.460 -104 K H 8.460 -104 K CA 55.030 -104 K CB 30.810 -104 K N 118.670 -105 P C 177.830 -105 P CA 62.710 -105 P CB 31.880 -106 F H 8.300 -106 F C 173.830 -106 F CA 55.420 -106 F CB 39.820 -106 F N 115.080 -107 M H 6.780 -107 M C 173.050 -107 M CA 56.430 -107 M CB 36.440 -107 M N 119.550 -108 S H 8.090 -108 S C 172.630 -108 S CA 57.580 -108 S CB 64.590 -108 S N 119.300 -109 L H 8.080 -109 L C 174.230 -109 L CA 55.200 -109 L CB 41.270 -109 L N 119.090 -110 G H 7.890 -110 G C 172.830 -110 G CA 45.340 -110 G N 104.680 -111 I H 9.250 -111 I C 173.280 -111 I CA 64.770 -111 I CB 37.660 -111 I N 124.080 -112 S H 8.880 -112 S C 170.780 -112 S CA 57.040 -112 S CB 68.630 -112 S N 121.700 -113 I H 8.310 -113 I C 175.180 -113 I CA 61.260 -113 I CB 39.460 -113 I N 118.000 -114 M H 9.450 -114 M C 174.630 -114 M CA 54.610 -114 M CB 37.180 -114 M N 130.240 -115 I H 8.400 -115 I C 175.880 -115 I CA 58.490 -115 I CB 41.820 -115 I N 116.630 -116 K H 8.690 -116 K C 177.870 -116 K CA 55.580 -116 K CB 32.840 -116 K N 122.400 -117 K H 8.650 -117 K C 176.890 -117 K CA 60.250 -117 K CB 32.080 -117 K N 130.150 -118 G H 8.720 -118 G C 174.760 -118 G CA 44.790 -118 G N 112.730 -123 S C 173.970 -123 S CA 56.840 -123 S CB 66.490 -124 A H 9.250 -124 A C 178.400 -124 A CA 55.320 -124 A CB 17.390 -124 A N 123.230 -125 E H 8.560 -125 E C 179.810 -125 E CA 60.190 -125 E CB 28.410 -125 E N 117.740 -126 D H 7.910 -126 D C 179.350 -126 D CA 57.430 -126 D CB 41.000 -126 D N 119.430 -127 L C 178.850 -127 L CA 57.610 -127 L CB 40.370 -128 S H 7.980 -128 S C 174.810 -128 S CA 61.200 -128 S CB 63.940 -128 S N 111.490 -129 K H 7.030 -129 K C 174.700 -129 K CA 56.700 -129 K CB 33.160 -129 K N 120.020 -130 Q H 7.670 -130 Q C 174.110 -130 Q CA 53.670 -130 Q CB 30.960 -130 Q N 116.080 -131 T H 8.540 -131 T C 174.230 -131 T CA 61.220 -131 T CB 70.550 -131 T N 106.400 -132 E H 7.360 -132 E C 176.530 -132 E CA 59.280 -132 E CB 30.500 -132 E N 124.750 -133 I H 9.720 -133 I C 176.070 -133 I CA 61.030 -133 I CB 37.840 -133 I N 122.000 -134 A H 7.890 -134 A C 175.240 -134 A CA 51.640 -134 A CB 21.040 -134 A N 130.010 -135 Y H 6.350 -135 Y C 172.850 -135 Y CA 54.660 -135 Y CB 39.020 -135 Y N 111.540 -136 G H 6.670 -136 G C 171.060 -136 G CA 44.970 -136 G N 100.590 -137 T H 6.340 -137 T CA 60.700 -137 T CB 72.360 -137 T N 104.570 -138 L C 180.120 -138 L CA 56.060 -138 L CB 42.060 -139 D H 9.480 -139 D C 177.180 -139 D CA 55.580 -139 D CB 41.810 -139 D N 127.820 -140 S H 7.790 -140 S C 172.330 -140 S CA 59.280 -140 S CB 61.290 -140 S N 111.160 -141 G H 6.880 -141 G C 174.990 -141 G CA 44.400 -141 G N 104.120 -142 S H 9.380 -142 S C 178.510 -142 S CA 61.250 -142 S CB 63.700 -142 S N 116.280 -143 T H 9.040 -143 T C 176.040 -143 T CA 68.190 -143 T CB 65.980 -143 T N 128.910 -144 K H 9.610 -144 K C 178.370 -144 K CA 61.370 -144 K CB 32.360 -144 K N 124.410 -145 E H 7.010 -145 E C 177.850 -145 E CA 58.310 -145 E CB 29.810 -145 E N 113.880 -146 F H 7.950 -146 F C 177.850 -146 F CA 61.050 -146 F CB 38.360 -146 F N 120.060 -147 F H 7.310 -147 F C 175.670 -147 F CA 63.510 -147 F CB 40.000 -147 F N 116.250 -148 R H 7.420 -148 R C 176.960 -148 R CA 58.070 -148 R CB 29.640 -148 R N 118.880 -149 R H 7.040 -149 R C 177.030 -149 R CA 55.280 -149 R CB 30.360 -149 R N 111.580 -150 S H 6.860 -150 S C 176.380 -150 S CA 60.650 -150 S CB 63.300 -150 S N 114.440 -151 K H 8.750 -151 K C 176.880 -151 K CA 55.210 -151 K CB 31.800 -151 K N 124.900 -152 I H 8.050 -152 I C 177.440 -152 I CA 60.790 -152 I CB 37.140 -152 I N 124.590 -153 A H 8.630 -153 A C 180.260 -153 A CA 56.790 -153 A CB 18.020 -153 A N 131.810 -154 V H 8.020 -154 V C 176.510 -154 V CA 66.240 -154 V CB 31.240 -154 V N 116.360 -155 F H 6.250 -155 F C 178.070 -155 F CA 57.810 -155 F CB 35.690 -155 F N 119.820 -156 D H 8.760 -156 D C 179.370 -156 D CA 57.160 -156 D CB 41.240 -156 D N 122.110 -157 K H 8.410 -157 K C 180.130 -157 K CA 60.070 -157 K CB 31.940 -157 K N 122.390 -158 M H 8.060 -158 M C 178.380 -158 M CA 58.960 -158 M CB 34.150 -158 M N 118.940 -159 W H 9.250 -159 W C 176.500 -159 W CA 59.910 -159 W CB 30.560 -159 W N 121.950 -160 T H 8.620 -160 T C 176.570 -160 T CA 67.190 -160 T CB 68.650 -160 T N 113.770 -161 Y H 7.620 -161 Y C 177.290 -161 Y CA 61.080 -161 Y CB 37.390 -161 Y N 121.240 -162 M H 8.540 -162 M C 177.700 -162 M CA 59.930 -162 M CB 34.090 -162 M N 119.920 -163 R H 8.290 -163 R C 176.940 -163 R CA 58.130 -163 R CB 28.260 -163 R N 113.990 -164 S H 6.680 -164 S C 173.840 -164 S CA 58.010 -164 S CB 64.800 -164 S N 111.420 -165 A H 6.780 -165 A C 176.700 -165 A CA 53.750 -165 A CB 18.640 -165 A N 126.420 -166 E H 8.060 -166 E C 174.830 -166 E CA 53.440 -166 E CB 32.440 -166 E N 121.940 -169 V C 174.950 -169 V CA 62.040 -169 V CB 31.670 -170 F H 7.820 -170 F C 176.050 -170 F CA 57.900 -170 F CB 39.940 -170 F N 121.530 -171 V H 7.970 -171 V C 175.910 -171 V CA 59.370 -171 V CB 34.830 -171 V N 112.090 -172 R H 8.770 -172 R C 177.880 -172 R CA 58.370 -172 R CB 31.490 -172 R N 118.850 -173 T H 7.180 -173 T C 174.150 -173 T CA 59.440 -173 T CB 73.590 -173 T N 106.210 -174 T H 9.220 -174 T C 176.840 -174 T CA 66.040 -174 T CB 68.130 -174 T N 121.750 -175 A H 8.620 -175 A C 180.690 -175 A CA 55.380 -175 A CB 17.840 -175 A N 121.160 -176 E H 7.930 -176 E C 179.530 -176 E CA 59.280 -176 E CB 30.030 -176 E N 120.060 -177 G H 7.740 -177 G C 174.440 -177 G CA 47.560 -177 G N 109.940 -178 V H 8.210 -178 V C 178.260 -178 V CA 66.120 -178 V CB 31.740 -178 V N 120.990 -179 A H 8.080 -179 A C 179.830 -179 A CA 55.150 -179 A CB 17.670 -179 A N 120.930 -180 R H 7.780 -180 R C 180.160 -180 R CA 59.900 -180 R CB 29.560 -180 R N 119.430 -181 V H 8.150 -181 V C 179.530 -181 V CA 66.720 -181 V CB 31.900 -181 V N 122.470 -182 R H 8.130 -182 R C 179.640 -182 R CA 60.920 -182 R CB 30.070 -182 R N 117.590 -183 K H 8.580 -183 K C 178.070 -183 K CA 57.820 -183 K CB 32.560 -183 K N 118.370 -184 S H 7.480 -184 S C 176.290 -184 S CA 59.960 -184 S CB 63.960 -184 S N 112.140 -185 K H 8.530 -185 K C 175.610 -185 K CA 57.980 -185 K CB 29.640 -185 K N 119.040 -186 G H 8.130 -186 G C 175.040 -186 G CA 45.690 -186 G N 104.370 -187 K H 7.320 -187 K C 175.110 -187 K CA 55.790 -187 K CB 30.840 -187 K N 115.370 -188 Y H 7.630 -188 Y C 173.210 -188 Y CA 57.730 -188 Y CB 42.050 -188 Y N 121.770 -189 A H 8.710 -189 A C 172.630 -189 A CA 50.430 -189 A CB 21.360 -189 A N 133.470 -190 Y H 8.270 -190 Y C 173.330 -190 Y CA 54.900 -190 Y CB 43.260 -190 Y N 119.650 -191 L H 8.050 -191 L C 173.800 -191 L CA 53.520 -191 L CB 40.720 -191 L N 129.180 -192 L H 8.400 -192 L C 175.940 -192 L CA 54.300 -192 L CB 41.550 -192 L N 121.220 -193 E H 9.910 -193 E C 179.220 -193 E CA 57.600 -193 E CB 29.050 -193 E N 124.160 -194 S H 9.770 -194 S C 174.900 -194 S CA 62.590 -194 S CB 61.640 -194 S N 120.050 -195 T H 7.320 -195 T C 177.860 -195 T CA 62.790 -195 T CB 67.450 -195 T N 111.300 -196 M H 7.250 -196 M C 177.350 -196 M CA 60.490 -196 M CB 32.730 -196 M N 121.840 -197 N H 8.170 -197 N C 176.970 -197 N CA 56.280 -197 N CB 39.830 -197 N N 118.250 -198 E H 8.960 -198 E C 178.580 -198 E CA 59.110 -198 E CB 29.710 -198 E N 115.630 -199 Y H 7.250 -199 Y C 177.030 -199 Y CA 61.820 -199 Y CB 38.020 -199 Y N 117.360 -200 I H 7.710 -200 I C 179.150 -200 I CA 63.040 -200 I CB 37.370 -200 I N 118.850 -201 E H 8.240 -201 E C 176.260 -201 E CA 58.620 -201 E CB 29.560 -201 E N 118.940 -202 Q H 6.900 -202 Q C 174.640 -202 Q CA 54.930 -202 Q CB 28.660 -202 Q N 111.840 -203 R H 7.450 -203 R C 176.480 -203 R CA 53.600 -203 R CB 32.540 -203 R N 119.780 -204 K H 9.070 -204 K C 176.370 -204 K CA 56.430 -204 K CB 31.150 -204 K N 122.880 -206 C C 175.780 -206 C CA 56.410 -207 D H 8.650 -207 D C 176.330 -207 D CA 53.490 -207 D CB 41.270 -207 D N 116.680 -208 T H 7.770 -208 T C 173.230 -208 T CA 60.200 -208 T CB 72.560 -208 T N 110.810 -209 M H 8.910 -209 M C 173.160 -209 M CA 54.940 -209 M CB 36.870 -209 M N 115.870 -210 K H 8.150 -210 K C 176.650 -210 K CA 54.840 -210 K CB 33.210 -210 K N 124.090 -211 V H 7.910 -211 V C 175.740 -211 V CA 60.020 -211 V CB 34.370 -211 V N 122.000 -212 G H 8.550 -212 G C 174.080 -212 G CA 45.290 -212 G N 112.790 -213 G H 8.060 -213 G C 174.110 -213 G CA 44.110 -213 G N 106.760 -214 N H 8.520 -214 N C 177.720 -214 N CA 52.220 -214 N CB 37.890 -214 N N 119.950 -215 L H 9.280 -215 L C 175.080 -215 L CA 56.410 -215 L CB 41.150 -215 L N 121.200 -216 D H 7.380 -216 D C 174.160 -216 D CA 52.450 -216 D CB 40.740 -216 D N 116.230 -217 S H 7.680 -217 S C 173.050 -217 S CA 57.720 -217 S CB 63.850 -217 S N 110.800 -218 K H 8.950 -218 K C 173.600 -218 K CA 55.330 -218 K CB 33.540 -218 K N 125.510 -219 G H 7.760 -219 G C 171.950 -219 G CA 44.780 -219 G N 105.910 -220 Y H 7.090 -220 Y C 171.950 -220 Y CA 53.080 -220 Y CB 40.120 -220 Y N 116.860 -221 G H 8.140 -221 G C 172.680 -221 G CA 44.140 -221 G N 104.270 -222 I H 8.760 -222 I C 172.630 -222 I CA 61.080 -222 I CB 36.600 -222 I N 120.360 -223 A H 7.910 -223 A C 175.240 -223 A CA 50.160 -223 A CB 24.020 -223 A N 130.240 -224 T H 8.660 -224 T C 170.730 -224 T CA 57.950 -224 T CB 69.300 -224 T N 111.330 -225 P C 176.830 -225 P CA 62.490 -225 P CB 31.390 -226 K H 8.610 -226 K C 178.940 -226 K CA 57.270 -226 K CB 30.880 -226 K N 122.140 -227 G H 9.110 -227 G C 174.690 -227 G CA 45.340 -227 G N 113.550 -228 S H 7.650 -228 S C 178.140 -228 S CA 58.170 -228 S CB 63.850 -228 S N 113.840 -229 S H 9.300 -229 S C 175.790 -229 S CA 60.840 -229 S CB 62.760 -229 S N 126.180 -230 L H 8.270 -230 L C 177.910 -230 L CA 56.230 -230 L CB 42.760 -230 L N 122.230 -231 G H 7.310 -231 G C 176.190 -231 G CA 48.320 -231 G N 103.360 -232 N H 8.340 -232 N C 177.130 -232 N CA 57.040 -232 N CB 38.540 -232 N N 120.720 -233 A H 7.900 -233 A C 180.830 -233 A CA 55.320 -233 A CB 18.150 -233 A N 121.950 -234 V H 8.350 -234 V C 177.290 -234 V CA 66.100 -234 V CB 31.290 -234 V N 116.490 -235 N H 7.900 -235 N C 177.490 -235 N CA 57.330 -235 N CB 38.810 -235 N N 119.320 -236 L H 7.770 -236 L C 179.610 -236 L CA 58.050 -236 L CB 40.920 -236 L N 117.700 -237 A H 7.790 -237 A C 178.750 -237 A CA 55.270 -237 A CB 18.750 -237 A N 120.750 -238 V H 8.220 -238 V C 177.700 -238 V CA 68.190 -238 V CB 31.380 -238 V N 118.430 -239 L H 7.870 -239 L C 180.160 -239 L CA 58.530 -239 L CB 41.190 -239 L N 119.020 -240 K H 7.930 -240 K C 178.900 -240 K CA 58.580 -240 K CB 30.990 -240 K N 120.510 -241 L H 8.480 -241 L C 180.140 -241 L CA 57.990 -241 L CB 40.860 -241 L N 119.110 -242 N H 8.430 -242 N C 179.480 -242 N CA 56.480 -242 N CB 39.240 -242 N N 117.640 -243 E H 8.330 -243 E C 178.400 -243 E CA 59.520 -243 E CB 29.430 -243 E N 122.060 -244 Q H 8.030 -244 Q C 176.680 -244 Q CA 56.470 -244 Q CB 29.580 -244 Q N 114.540 -245 G H 7.860 -245 G C 175.990 -245 G CA 45.810 -245 G N 107.330 -246 L H 7.810 -246 L C 178.970 -246 L CA 57.590 -246 L CB 41.860 -246 L N 120.790 -247 L H 7.300 -247 L C 180.510 -247 L CA 58.440 -247 L CB 38.590 -247 L N 116.390 -248 D H 7.790 -248 D C 178.350 -248 D CA 57.710 -248 D CB 40.690 -248 D N 121.000 -249 K H 7.560 -249 K C 180.210 -249 K CA 60.130 -249 K CB 32.290 -249 K N 120.120 -250 L H 8.500 -250 L C 179.600 -250 L CA 57.980 -250 L CB 42.870 -250 L N 119.740 -251 K H 8.160 -251 K C 178.730 -251 K CA 59.900 -251 K CB 31.350 -251 K N 121.630 -252 N H 8.170 -252 N C 176.950 -252 N CA 56.920 -252 N CB 38.220 -252 N N 117.780 -253 K H 8.000 -253 K C 177.980 -253 K CA 59.350 -253 K CB 33.110 -253 K N 118.930 -254 W H 7.690 -254 W C 175.630 -254 W CA 59.030 -254 W CB 30.710 -254 W N 115.310 -255 W H 8.900 -255 W C 177.110 -255 W CA 61.190 -255 W CB 30.440 -255 W N 120.240 -256 Y H 7.190 -256 Y C 176.780 -256 Y CA 59.290 -256 Y CB 38.740 -256 Y N 118.410 -257 D H 8.500 -257 D C 176.330 -257 D CA 55.480 -257 D CB 40.750 -257 D N 123.160 -258 K H 8.000 -258 K C 176.750 -258 K CA 55.750 -258 K CB 32.010 -258 K N 119.920 -259 G H 8.170 -259 G C 175.630 -259 G CA 46.520 -259 G N 108.560 -260 E H 8.460 -260 E C 177.130 -260 E CA 57.250 -260 E CB 31.510 -260 E N 119.530 -261 C H 8.360 -261 C C 175.840 -261 C CA 53.710 -261 C CB 39.550 -261 C N 116.860 -262 G H 8.260 -262 G C 173.330 -262 G CA 45.640 -262 G N 110.750 -263 S H 7.890 -263 S C 178.750 -263 S CA 59.980 -263 S CB 64.880 -263 S N 121.200 - -S2 -1 0.172037161051 G -2 0.228752588205 A -3 0.354965358561 N -4 0.551228195715 K -5 0.720627302425 T -6 0.789305034061 V -7 0.840603901664 V -8 0.872001326309 V -9 0.905279791375 T -10 0.916647383495 T -11 0.91364537864 I -12 0.898626270082 L -13 0.887611052863 E -14 0.886891662375 S -15 0.884870797907 P -16 0.886805408724 Y -17 0.875087694934 V -18 0.857291309208 M -19 0.823263790436 M -20 0.793148984912 K -21 0.796697562255 K -22 0.815951029845 N -23 0.845661833093 H -24 0.851313854326 E -25 0.849176188144 M -26 0.854647268593 L -27 0.859100960808 E -28 0.865683037892 G -29 0.865480565701 N -30 0.874627443208 E -31 0.89648832557 R -32 0.912242437476 Y -33 0.918927566847 E -34 0.918259114508 G -35 0.925868448141 Y -36 0.93549428081 C -37 0.934382826553 V -38 0.921485872267 D -39 0.903151362092 L -40 0.900842230409 A -41 0.906454613828 A -42 0.91248114393 E -43 0.908467698693 I -44 0.908296361985 A -45 0.908190373303 K -46 0.901168974046 H -47 0.881293836339 C -48 0.855025754336 G -49 0.852102036047 F -50 0.848878631134 K -51 0.857320994962 Y -52 0.853008218096 K -53 0.861057881422 L -54 0.871719229363 T -55 0.878017896078 I -56 0.873805753111 V -57 0.86674495898 G -58 0.848334215266 D -59 0.842285239999 G -60 0.840321091582 K -61 0.865954293245 Y -62 0.881958333977 G -63 0.899335396965 A -64 0.886719108636 R -65 0.88862172297 D -66 0.867415091336 A -67 0.870853807213 D -68 0.849794112865 T -69 0.844099719831 K -70 0.820288982695 I -71 0.824476788272 W -72 0.845644650897 N -73 0.883542840969 G -74 0.902488454685 M -75 0.906851880531 V -76 0.901814551268 G -77 0.905509500503 E -78 0.895074580073 L -79 0.887252245093 V -80 0.859254565429 Y -81 0.857399090081 G -82 0.857283881696 K -83 0.886966795059 A -84 0.894762121425 D -85 0.902182319144 I -86 0.883897097252 A -87 0.891802679562 I -88 0.900055313969 A -89 0.924073337472 P -90 0.907770377415 L -91 0.894248737205 T -92 0.870234750616 I -93 0.875530183409 T -94 0.874902426125 L -95 0.883540989068 V -96 0.884551376205 R -97 0.88729185192 E -98 0.896219376232 E -99 0.890138665074 V -100 0.881495661819 I -101 0.847016540909 D -102 0.823620344438 F -103 0.78758996147 S -104 0.790854907866 K -105 0.81231861918 P -106 0.856287613444 F -107 0.877167058934 M -108 0.855997636549 S -109 0.857150906892 L -110 0.86560346083 G -111 0.896054980177 I -112 0.895997742368 S -113 0.880086472029 I -114 0.868214556911 M -115 0.856838824709 I -116 0.834049216129 K -117 0.804726406461 K -118 0.741441654621 G -158 0.905463264287 M -212 0.455738088863 G -235 0.911904463242 N -239 0.909489194414 L -251 0.880313454179 K - -pH -5.00 diff --git a/train_model/shifts/R043_bmr5194.tab b/train_model/shifts/R043_bmr5194.tab deleted file mode 100644 index a234308..0000000 --- a/train_model/shifts/R043_bmr5194.tab +++ /dev/null @@ -1,1819 +0,0 @@ -DATA SEQUENCE EKLGDICFSLRYVPTAGKLTVVILEAKNLKKMDVGGLSDPYVKIHLMQNGKRLKKKKTTIKKNTLNPYYNESFSFEVPFEQIQKVQVVVTVLDYDKIGKNDAIGKVFVGYNSTGAELRHWSDMLANPRRPIAQWHTLQVEEEVDAMLAVKK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -271 E N 123.440 -271 E H 8.400 -271 E CA 56.230 -271 E HA 4.270 -271 E CB 30.560 -271 E HB3 1.950 -271 E HB2 1.950 -271 E CG 36.020 -271 E HG3 2.200 -271 E HG2 2.200 -271 E C 176.680 -272 K N 123.580 -272 K H 8.430 -272 K CA 56.110 -272 K HA 4.330 -272 K CB 32.180 -272 K HB3 1.850 -272 K HB2 1.790 -272 K CG 24.880 -272 K HG3 1.500 -272 K HG2 1.420 -272 K CD 28.960 -272 K HD3 1.690 -272 K HD2 1.690 -272 K CE 42.190 -272 K HE3 2.980 -272 K HE2 2.980 -272 K C 176.230 -273 L N 124.460 -273 L H 8.640 -273 L CA 56.030 -273 L HA 4.310 -273 L HB3 1.660 -273 L HB2 1.380 -273 L CG 26.960 -273 L HG 1.710 -273 L CD1 24.770 -273 L HD1 0.910 -273 L CD2 22.430 -273 L HD2 0.860 -273 L C 175.540 -274 G N 101.930 -274 G H 7.200 -274 G CA 44.320 -274 G HA3 3.650 -274 G HA2 4.510 -274 G C 171.870 -275 D N 116.480 -275 D H 8.560 -275 D CA 53.110 -275 D HA 5.870 -275 D CB 45.910 -275 D HB3 2.400 -275 D HB2 2.850 -275 D C 175.310 -276 I N 118.610 -276 I H 9.980 -276 I CA 58.790 -276 I HA 5.330 -276 I CB 43.610 -276 I HB 1.580 -276 I CG1 29.800 -276 I HG13 1.870 -276 I HG12 1.190 -276 I CD1 15.500 -276 I HD1 0.850 -276 I CG2 16.660 -276 I HG2 1.110 -276 I C 170.480 -277 C N 128.510 -277 C H 8.980 -277 C CA 56.320 -277 C HA 4.610 -277 C HB3 1.610 -277 C HB2 -0.250 -277 C C 174.270 -278 F N 121.230 -278 F H 7.710 -278 F CA 54.660 -278 F HA 5.490 -278 F CB 42.920 -278 F HB3 3.360 -278 F HB2 3.030 -278 F CD1 131.820 -278 F HD1 6.880 -278 F CE1 130.120 -278 F HE1 6.850 -278 F CZ 129.420 -278 F HZ 6.470 -278 F CE2 130.120 -278 F HE2 6.850 -278 F CD2 131.820 -278 F HD2 6.880 -278 F C 173.520 -279 S N 116.070 -279 S H 9.960 -279 S CA 54.960 -279 S HA 5.970 -279 S CB 66.300 -279 S HB3 3.690 -279 S HB2 3.690 -279 S C 173.260 -280 L N 121.440 -280 L H 8.340 -280 L CA 52.970 -280 L HA 5.220 -280 L CB 46.830 -280 L HB3 1.420 -280 L HB2 1.820 -280 L CG 27.730 -280 L HG 1.430 -280 L CD1 24.680 -280 L HD1 0.540 -280 L CD2 24.010 -280 L HD2 1.090 -280 L C 175.280 -281 R N 120.360 -281 R H 8.290 -281 R CA 54.820 -281 R HA 4.820 -281 R CB 34.610 -281 R HB3 1.580 -281 R HB2 1.630 -281 R CG 27.840 -281 R HG3 1.110 -281 R HG2 1.110 -281 R CD 44.060 -281 R HD3 2.920 -281 R HD2 2.880 -281 R C 173.790 -282 Y N 127.400 -282 Y H 9.450 -282 Y CA 56.350 -282 Y HA 5.590 -282 Y CB 39.820 -282 Y HB3 2.680 -282 Y HB2 3.190 -282 Y CD1 131.820 -282 Y HD1 6.930 -282 Y CE1 116.920 -282 Y HE1 6.750 -282 Y CE2 116.920 -282 Y HE2 6.750 -282 Y CD2 131.820 -282 Y HD2 6.930 -282 Y C 174.650 -283 V H 7.540 -283 V CA 58.540 -283 V HA 4.350 -283 V CB 32.500 -283 V HB 1.960 -283 V CG2 20.220 -283 V HG2 0.850 -283 V CG1 22.220 -283 V HG1 0.900 -283 V C 174.830 -284 P CA 65.580 -284 P HA 3.900 -284 P CB 32.320 -284 P HB3 1.860 -284 P HB2 2.070 -284 P CG 27.160 -284 P HG3 2.040 -284 P HG2 2.110 -284 P CD 51.490 -284 P HD3 3.650 -284 P HD2 4.050 -284 P C 178.510 -285 T N 108.140 -285 T H 7.760 -285 T CA 64.470 -285 T HA 3.950 -285 T CB 68.180 -285 T HB 4.170 -285 T CG2 22.410 -285 T HG2 1.230 -285 T C 175.250 -286 A N 119.680 -286 A H 6.580 -286 A CA 51.220 -286 A HA 4.480 -286 A HB 1.290 -286 A C 177.420 -287 G N 108.630 -287 G H 7.770 -287 G CA 47.140 -287 G HA3 3.860 -287 G HA2 3.860 -287 G C 174.400 -288 K N 117.000 -288 K H 6.710 -288 K CA 55.030 -288 K HA 5.020 -288 K CB 35.550 -288 K HB3 1.440 -288 K HB2 1.580 -288 K CG 24.520 -288 K HG3 1.300 -288 K HG2 1.200 -288 K CD 28.960 -288 K HD3 1.580 -288 K HD2 1.510 -288 K CE 41.810 -288 K HE3 2.870 -288 K HE2 2.870 -288 K C 174.260 -289 L N 131.670 -289 L H 9.320 -289 L CA 53.570 -289 L HA 5.580 -289 L CB 46.050 -289 L HB3 1.460 -289 L HB2 2.180 -289 L CG 28.400 -289 L HG 1.600 -289 L CD1 25.120 -289 L HD1 0.930 -289 L CD2 26.510 -289 L HD2 0.770 -289 L C 175.130 -290 T N 124.060 -290 T H 9.810 -290 T CA 62.130 -290 T HA 5.380 -290 T CB 70.720 -290 T HB 3.800 -290 T CG2 22.000 -290 T HG2 1.050 -290 T C 173.990 -291 V N 129.770 -291 V H 9.560 -291 V CA 59.870 -291 V HA 5.160 -291 V CB 34.880 -291 V HB 2.120 -291 V CG2 20.390 -291 V HG2 0.910 -291 V CG1 20.100 -291 V HG1 0.740 -291 V C 174.900 -292 V N 125.760 -292 V H 8.710 -292 V CA 60.360 -292 V HA 4.930 -292 V CB 32.320 -292 V HB 2.290 -292 V CG2 20.470 -292 V HG2 0.800 -292 V CG1 20.940 -292 V HG1 0.570 -292 V C 177.970 -293 I N 125.560 -293 I H 9.160 -293 I CA 58.490 -293 I HA 4.110 -293 I CB 34.570 -293 I HB 2.150 -293 I CG1 25.720 -293 I HG13 0.940 -293 I HG12 1.780 -293 I CD1 8.380 -293 I HD1 0.370 -293 I CG2 17.520 -293 I HG2 0.590 -293 I C 175.510 -294 L N 130.450 -294 L H 8.330 -294 L CA 58.160 -294 L HA 4.200 -294 L CB 41.520 -294 L HB3 1.520 -294 L HB2 1.400 -294 L CG 25.920 -294 L HG 1.600 -294 L CD1 26.220 -294 L HD1 0.770 -294 L CD2 23.520 -294 L HD2 0.800 -294 L C 175.660 -295 E N 112.060 -295 E H 7.550 -295 E CA 54.960 -295 E HA 5.150 -295 E CB 33.070 -295 E HB3 2.390 -295 E HB2 2.390 -295 E CG 35.200 -295 E HG3 1.900 -295 E HG2 2.060 -295 E C 172.650 -296 A N 121.520 -296 A H 9.230 -296 A CA 50.750 -296 A HA 5.650 -296 A CB 22.630 -296 A HB 1.590 -296 A C 174.880 -297 K N 116.690 -297 K H 9.260 -297 K CA 55.010 -297 K HA 5.470 -297 K CB 37.800 -297 K HB3 1.830 -297 K HB2 1.730 -297 K CG 24.410 -297 K HG3 1.350 -297 K HG2 1.350 -297 K CD 29.630 -297 K HD3 1.300 -297 K HD2 1.200 -297 K CE 41.420 -297 K HE3 2.300 -297 K HE2 1.960 -297 K C 174.600 -298 N N 115.500 -298 N H 8.700 -298 N CA 53.730 -298 N HA 4.250 -298 N CB 37.010 -298 N HB3 2.880 -298 N HB2 2.880 -298 N ND2 114.500 -298 N HD21 7.810 -298 N HD22 6.860 -298 N C 174.190 -299 L N 114.400 -299 L H 8.240 -299 L CA 54.940 -299 L HA 4.580 -299 L CB 42.770 -299 L HB3 1.370 -299 L HB2 1.720 -299 L CG 26.320 -299 L HG 1.770 -299 L CD1 27.000 -299 L HD1 0.700 -299 L CD2 22.920 -299 L HD2 0.930 -299 L C 177.040 -300 K N 119.520 -300 K H 6.900 -300 K CA 56.570 -300 K HA 4.010 -300 K CB 35.100 -300 K HB3 1.620 -300 K HB2 1.860 -300 K CG 25.170 -300 K HG3 1.270 -300 K HG2 1.470 -300 K CD 30.710 -300 K HD3 1.630 -300 K HD2 1.630 -300 K CE 42.420 -300 K HE3 3.020 -300 K HE2 3.020 -300 K C 175.770 -301 K N 124.290 -301 K H 8.110 -301 K CA 56.950 -301 K HA 3.840 -301 K CB 32.940 -301 K HB3 1.820 -301 K HB2 1.760 -301 K CG 25.710 -301 K HG3 1.700 -301 K HG2 1.410 -301 K CD 29.930 -301 K HD3 1.870 -301 K HD2 1.830 -301 K CE 42.070 -301 K HE3 3.080 -301 K HE2 3.080 -301 K C 177.150 -302 M N 122.570 -302 M H 8.000 -302 M CA 53.750 -302 M HA 4.860 -302 M CB 32.600 -302 M HB3 2.550 -302 M HB2 1.610 -302 M CG 32.880 -302 M HG3 2.220 -302 M HG2 2.390 -302 M CE 17.020 -302 M HE 1.960 -302 M C 176.570 -303 D N 125.160 -303 D H 8.140 -303 D CA 52.670 -303 D HA 5.180 -303 D CB 41.950 -303 D HB3 2.450 -303 D HB2 2.590 -303 D C 175.460 -304 V N 125.870 -304 V H 8.760 -304 V CA 64.590 -304 V HA 3.760 -304 V HB 1.980 -304 V CG2 21.520 -304 V HG2 1.030 -304 V CG1 20.720 -304 V HG1 0.930 -304 V C 178.150 -305 G N 115.650 -305 G H 8.890 -305 G CA 45.410 -305 G HA3 3.900 -305 G HA2 4.020 -305 G C 174.300 -306 G N 109.070 -306 G H 7.720 -306 G CA 45.010 -306 G HA3 3.600 -306 G HA2 4.420 -306 G C 172.690 -307 L N 124.860 -307 L H 8.490 -307 L CA 53.470 -307 L HA 4.720 -307 L CB 42.150 -307 L HB3 1.210 -307 L HB2 1.650 -307 L CG 26.320 -307 L HG 1.580 -307 L CD1 26.120 -307 L HD1 0.830 -307 L CD2 22.920 -307 L HD2 0.910 -307 L C 172.870 -308 S N 115.240 -308 S H 7.160 -308 S CA 57.280 -308 S HA 4.490 -308 S CB 68.580 -308 S HB3 3.620 -308 S HB2 3.620 -308 S C 170.440 -309 D H 9.290 -309 D CA 51.880 -309 D HA 6.020 -309 D CB 42.510 -309 D HB3 2.580 -309 D HB2 3.710 -309 D C 173.900 -310 P CA 62.960 -310 P HA 5.750 -310 P CB 32.810 -310 P HB3 1.670 -310 P HB2 1.910 -310 P CG 28.610 -310 P HG3 1.650 -310 P HG2 1.950 -310 P CD 51.170 -310 P HD3 3.440 -310 P HD2 4.060 -310 P C 179.370 -311 Y N 122.550 -311 Y H 9.220 -311 Y CA 55.570 -311 Y HA 4.850 -311 Y CB 42.000 -311 Y HB3 2.710 -311 Y HB2 3.000 -311 Y CD1 133.520 -311 Y HD1 6.990 -311 Y CE1 117.720 -311 Y HE1 6.530 -311 Y CE2 117.720 -311 Y HE2 6.530 -311 Y CD2 133.520 -311 Y HD2 6.990 -311 Y C 171.330 -312 V N 120.390 -312 V H 8.620 -312 V CA 60.100 -312 V HA 4.930 -312 V CB 33.570 -312 V HB 1.630 -312 V CG2 21.500 -312 V HG2 0.460 -312 V CG1 22.420 -312 V HG1 0.510 -312 V C 175.160 -313 K N 124.810 -313 K H 9.060 -313 K CA 54.670 -313 K HA 4.880 -313 K CB 36.020 -313 K HB3 1.510 -313 K HB2 1.350 -313 K CG 25.500 -313 K HG3 1.290 -313 K HG2 1.290 -313 K CD 30.210 -313 K HD3 1.670 -313 K HD2 1.760 -313 K CE 42.060 -313 K HE3 2.950 -313 K HE2 2.950 -313 K C 175.110 -314 I N 122.980 -314 I H 8.670 -314 I CA 60.100 -314 I HA 4.800 -314 I CB 41.310 -314 I HB 1.210 -314 I CG1 29.020 -314 I HG13 0.480 -314 I HG12 1.000 -314 I CD1 16.390 -314 I HD1 0.110 -314 I CG2 20.280 -314 I HG2 0.490 -314 I C 174.880 -315 H N 123.160 -315 H H 9.130 -315 H CA 54.090 -315 H HA 5.460 -315 H CB 34.360 -315 H HB3 2.810 -315 H HB2 2.720 -315 H CD2 117.220 -315 H HD2 6.840 -315 H CE1 138.920 -315 H HE1 7.700 -315 H C 173.850 -316 L N 124.370 -316 L H 8.380 -316 L CA 53.410 -316 L HA 4.850 -316 L CB 44.050 -316 L HB3 0.520 -316 L HB2 1.550 -316 L CG 27.420 -316 L HG 1.230 -316 L CD1 23.720 -316 L HD1 0.440 -316 L CD2 26.120 -316 L HD2 0.660 -316 L C 175.720 -317 M N 125.100 -317 M H 9.260 -317 M CA 53.620 -317 M HA 5.430 -317 M CB 35.930 -317 M HB3 1.880 -317 M HB2 1.880 -317 M CG 32.240 -317 M HG3 2.200 -317 M HG2 2.200 -317 M CE 16.120 -317 M HE 1.680 -317 M C 174.980 -318 Q N 118.360 -318 Q H 8.520 -318 Q CA 55.920 -318 Q HA 4.470 -318 Q CB 32.180 -318 Q HB3 1.890 -318 Q HB2 1.890 -318 Q CG 33.860 -318 Q HG3 2.040 -318 Q HG2 2.180 -318 Q NE2 108.800 -318 Q HE21 6.860 -318 Q HE22 6.780 -318 Q C 176.140 -319 N N 127.300 -319 N H 9.490 -319 N CA 54.070 -319 N HA 4.340 -319 N HB3 2.610 -319 N HB2 3.090 -319 N ND2 112.000 -319 N HD21 7.540 -319 N HD22 6.860 -319 N C 175.040 -320 G N 104.040 -320 G H 8.980 -320 G CA 45.440 -320 G HA3 3.560 -320 G HA2 4.030 -320 G C 173.550 -321 K N 120.330 -321 K H 7.750 -321 K CA 54.360 -321 K HA 4.500 -321 K CB 34.110 -321 K HB3 1.770 -321 K HB2 1.770 -321 K CG 24.780 -321 K HG3 1.300 -321 K HG2 1.400 -321 K CD 28.980 -321 K HD3 1.640 -321 K HD2 1.640 -321 K CE 42.260 -321 K HE3 2.970 -321 K HE2 2.970 -321 K C 175.850 -322 R N 123.320 -322 R H 8.700 -322 R CA 56.410 -322 R HA 4.400 -322 R CB 29.670 -322 R HB3 1.570 -322 R HB2 1.690 -322 R CG 27.810 -322 R HG3 1.220 -322 R HG2 1.500 -322 R CD 43.390 -322 R HD3 2.820 -322 R HD2 2.770 -322 R C 175.900 -323 L N 126.620 -323 L H 9.120 -323 L CA 56.230 -323 L HA 4.410 -323 L CB 43.110 -323 L HB3 1.570 -323 L HB2 1.640 -323 L CG 27.260 -323 L HG 1.630 -323 L CD1 25.270 -323 L HD1 0.840 -323 L CD2 22.670 -323 L HD2 0.810 -323 L C 177.630 -324 K N 115.250 -324 K H 7.460 -324 K CA 54.480 -324 K HA 4.760 -324 K CB 37.180 -324 K HB3 1.920 -324 K HB2 1.980 -324 K CG 25.130 -324 K HG3 1.600 -324 K HG2 1.720 -324 K CD 28.810 -324 K HD3 1.960 -324 K HD2 2.100 -324 K CE 42.430 -324 K HE3 3.200 -324 K HE2 3.140 -324 K C 174.690 -325 K N 121.390 -325 K H 8.530 -325 K CA 55.020 -325 K HA 5.360 -325 K CB 35.410 -325 K HB3 1.680 -325 K HB2 1.680 -325 K CG 23.520 -325 K HG3 1.210 -325 K HG2 1.060 -325 K CD 29.720 -325 K HD3 1.550 -325 K HD2 1.550 -325 K CE 41.920 -325 K HE3 2.910 -325 K HE2 2.910 -325 K C 175.060 -326 K N 121.760 -326 K H 8.910 -326 K CA 53.530 -326 K HA 4.770 -326 K CB 37.860 -326 K HB3 1.580 -326 K HB2 1.120 -326 K CG 26.290 -326 K HG3 1.320 -326 K HG2 1.200 -326 K CD 28.850 -326 K HD3 1.650 -326 K HD2 2.080 -326 K CE 42.700 -326 K HE3 2.840 -326 K HE2 2.750 -326 K C 175.090 -327 K N 118.560 -327 K H 8.400 -327 K CA 55.040 -327 K HA 5.390 -327 K CB 36.530 -327 K HB3 1.820 -327 K HB2 1.900 -327 K CG 23.390 -327 K HG3 1.550 -327 K HG2 1.380 -327 K CD 30.040 -327 K HD3 1.670 -327 K HD2 1.670 -327 K CE 42.220 -327 K HE3 2.920 -327 K HE2 2.920 -327 K C 175.150 -328 T N 110.540 -328 T H 8.710 -328 T CA 60.960 -328 T HA 4.970 -328 T CB 73.170 -328 T HB 4.820 -328 T CG2 20.420 -328 T HG2 0.890 -328 T HG1 5.720 -328 T C 176.010 -329 T N 109.900 -329 T H 9.520 -329 T CA 62.790 -329 T HA 4.290 -329 T CB 70.890 -329 T HB 4.350 -329 T CG2 22.200 -329 T HG2 1.430 -329 T C 174.070 -330 I N 119.020 -330 I H 8.080 -330 I CA 61.090 -330 I HA 4.330 -330 I CB 40.140 -330 I HB 1.310 -330 I CG1 28.360 -330 I HG13 1.260 -330 I HG12 0.370 -330 I CD1 14.110 -330 I CG2 18.130 -330 I HG2 0.520 -330 I C 177.160 -331 K N 127.200 -331 K H 7.990 -331 K CA 52.120 -331 K HA 4.710 -331 K CB 31.720 -331 K HB3 1.680 -331 K HB2 1.680 -331 K CG 24.860 -331 K HG3 0.820 -331 K HG2 1.190 -331 K CD 27.680 -331 K HD3 1.500 -331 K HD2 1.590 -331 K CE 42.520 -331 K HE3 2.760 -331 K HE2 2.920 -331 K C 174.410 -332 K N 118.270 -332 K H 8.040 -332 K CA 55.330 -332 K HA 4.760 -332 K CB 33.650 -332 K HB3 1.730 -332 K HB2 1.730 -332 K CG 25.270 -332 K HG3 1.510 -332 K HG2 1.300 -332 K CD 28.940 -332 K HD3 1.660 -332 K HD2 1.660 -332 K CE 42.090 -332 K HE3 2.930 -332 K HE2 2.930 -332 K C 177.790 -333 N N 122.790 -333 N H 9.760 -333 N CA 53.820 -333 N HA 4.300 -333 N CB 38.200 -333 N HB3 3.070 -333 N HB2 2.590 -333 N ND2 112.000 -333 N HD21 7.540 -333 N HD22 6.710 -333 N C 173.680 -334 T N 111.850 -334 T H 8.690 -334 T CA 60.600 -334 T HA 4.680 -334 T CB 68.650 -334 T HB 4.200 -334 T CG2 20.470 -334 T HG2 0.810 -334 T C 170.330 -335 L N 121.770 -335 L H 8.580 -335 L CA 52.710 -335 L HA 4.570 -335 L CB 40.550 -335 L HB3 1.600 -335 L HB2 2.070 -335 L CG 27.020 -335 L HG 1.690 -335 L CD1 24.820 -335 L HD1 0.990 -335 L CD2 21.420 -335 L HD2 0.650 -335 L C 176.000 -336 N H 8.600 -336 N CA 51.000 -336 N HA 5.620 -336 N CB 40.980 -336 N HB3 2.660 -336 N HB2 2.780 -336 N ND2 117.200 -336 N HD21 7.640 -336 N HD22 7.330 -336 N C 172.130 -337 P CA 62.530 -337 P HA 4.230 -337 P CB 32.690 -337 P HB3 1.190 -337 P HB2 1.620 -337 P CG 28.120 -337 P HG3 1.870 -337 P HG2 2.230 -337 P CD 49.810 -337 P HD3 3.070 -337 P HD2 3.420 -337 P C 173.870 -338 Y N 120.450 -338 Y H 8.090 -338 Y CA 57.690 -338 Y HA 4.570 -338 Y CB 40.560 -338 Y HB3 2.880 -338 Y HB2 3.000 -338 Y CD1 132.720 -338 Y HD1 7.030 -338 Y CE1 117.920 -338 Y HE1 6.760 -338 Y CE2 117.920 -338 Y HE2 6.760 -338 Y CD2 132.720 -338 Y HD2 7.030 -338 Y C 174.740 -339 Y N 122.010 -339 Y H 8.140 -339 Y CA 59.090 -339 Y HA 4.540 -339 Y CB 40.420 -339 Y HB3 2.500 -339 Y HB2 2.760 -339 Y CD1 132.920 -339 Y HD1 7.030 -339 Y CE1 117.720 -339 Y HE1 6.480 -339 Y CE2 117.720 -339 Y HE2 6.480 -339 Y CD2 132.920 -339 Y HD2 7.030 -339 Y C 175.600 -340 N N 120.140 -340 N H 8.200 -340 N CA 53.930 -340 N HA 4.170 -340 N CB 37.460 -340 N HB3 2.290 -340 N HB2 3.310 -340 N ND2 108.800 -340 N HD21 7.370 -340 N HD22 6.540 -340 N C 173.900 -341 E N 117.250 -341 E H 7.580 -341 E CA 55.460 -341 E HA 4.430 -341 E CB 33.300 -341 E HB3 1.480 -341 E HB2 1.980 -341 E CG 36.850 -341 E HG3 2.180 -341 E HG2 2.270 -341 E C 173.450 -342 S N 117.270 -342 S H 8.070 -342 S CA 56.720 -342 S HA 4.840 -342 S CB 64.680 -342 S HB3 3.470 -342 S HB2 3.470 -342 S C 173.270 -343 F N 123.220 -343 F H 8.860 -343 F CA 57.060 -343 F HA 4.580 -343 F CB 42.920 -343 F HB3 2.620 -343 F HB2 2.620 -343 F CD1 132.020 -343 F HD1 7.080 -343 F CE1 131.220 -343 F HE1 7.030 -343 F CZ 129.720 -343 F HZ 7.010 -343 F CE2 131.220 -343 F HE2 7.030 -343 F CD2 132.020 -343 F HD2 7.080 -343 F C 173.870 -344 S N 116.720 -344 S H 8.460 -344 S CA 57.240 -344 S HA 5.580 -344 S CB 65.940 -344 S HB3 3.620 -344 S HB2 3.600 -344 S C 172.560 -345 F N 119.980 -345 F H 9.500 -345 F CA 56.040 -345 F HA 4.880 -345 F CB 43.510 -345 F HB3 2.710 -345 F HB2 3.070 -345 F CD1 132.520 -345 F HD1 7.160 -345 F CE1 129.620 -345 F HE1 6.870 -345 F CZ 128.820 -345 F HZ 6.640 -345 F CE2 129.620 -345 F HE2 6.870 -345 F CD2 132.520 -345 F HD2 7.160 -345 F C 174.810 -346 E N 124.170 -346 E H 9.020 -346 E CA 55.960 -346 E HA 4.960 -346 E CB 29.340 -346 E HB3 2.090 -346 E HB2 2.090 -346 E CG 36.580 -346 E HG3 2.300 -346 E HG2 2.270 -346 E C 175.900 -347 V H 8.510 -347 V CA 59.040 -347 V HA 4.490 -347 V CB 35.720 -347 V HB 2.020 -347 V CG2 21.820 -347 V HG2 0.840 -347 V CG1 21.820 -347 V HG1 0.840 -347 V C 172.210 -348 P CA 62.660 -348 P HA 4.630 -348 P CB 32.950 -348 P HB3 1.980 -348 P HB2 2.540 -348 P CG 27.650 -348 P HG3 2.090 -348 P HG2 2.000 -348 P CD 51.420 -348 P HD3 3.710 -348 P HD2 3.710 -348 P C 177.700 -349 F N 125.480 -349 F H 9.290 -349 F CA 60.850 -349 F HA 4.760 -349 F CB 38.910 -349 F HB3 3.520 -349 F HB2 3.060 -349 F CD1 131.420 -349 F HD1 7.370 -349 F CE1 130.220 -349 F HE1 7.390 -349 F CZ 130.220 -349 F HZ 7.350 -349 F CE2 130.220 -349 F HE2 7.370 -349 F CD2 131.420 -349 F HD2 7.390 -349 F C 177.960 -350 E N 116.160 -350 E H 9.170 -350 E CA 58.810 -350 E HA 3.970 -350 E CB 28.670 -350 E HB3 2.020 -350 E HB2 2.020 -350 E CG 36.660 -350 E HG3 2.260 -350 E HG2 2.300 -350 E C 177.320 -351 Q N 116.280 -351 Q H 8.120 -351 Q CA 55.060 -351 Q HA 4.360 -351 Q CB 30.240 -351 Q HB3 1.700 -351 Q HB2 2.240 -351 Q CG 33.520 -351 Q HG3 2.230 -351 Q HG2 2.310 -351 Q NE2 110.300 -351 Q HE21 7.440 -351 Q HE22 6.580 -351 Q C 178.020 -352 I N 120.280 -352 I H 7.180 -352 I CA 61.110 -352 I HA 3.990 -352 I CB 38.530 -352 I HB 1.530 -352 I CG1 29.550 -352 I HG13 1.010 -352 I HG12 0.200 -352 I CD1 14.920 -352 I HD1 0.340 -352 I CG2 19.490 -352 I HG2 0.840 -352 I C 175.190 -353 Q N 116.080 -353 Q H 8.120 -353 Q CA 57.010 -353 Q HA 4.540 -353 Q CB 27.970 -353 Q HB3 2.270 -353 Q HB2 1.820 -353 Q CG 34.290 -353 Q HG3 2.190 -353 Q HG2 2.370 -353 Q NE2 111.300 -353 Q HE21 7.410 -353 Q HE22 6.700 -353 Q C 176.820 -354 K N 114.780 -354 K H 7.790 -354 K CA 55.050 -354 K HA 4.090 -354 K CB 33.570 -354 K HB3 1.800 -354 K HB2 1.580 -354 K CG 24.820 -354 K HG3 1.180 -354 K HG2 0.960 -354 K CD 28.810 -354 K HD3 1.340 -354 K HD2 1.360 -354 K CE 42.230 -354 K HE3 2.820 -354 K HE2 2.820 -354 K C 176.250 -355 V N 113.190 -355 V H 6.980 -355 V CA 60.520 -355 V HA 4.870 -355 V CB 34.110 -355 V HB 2.240 -355 V CG2 20.030 -355 V HG2 1.010 -355 V CG1 21.720 -355 V HG1 0.880 -355 V C 175.210 -356 Q N 118.190 -356 Q H 8.550 -356 Q CA 54.380 -356 Q HA 4.620 -356 Q CB 30.990 -356 Q HB3 1.310 -356 Q HB2 1.800 -356 Q CG 34.120 -356 Q HG3 1.980 -356 Q HG2 1.980 -356 Q NE2 110.300 -356 Q HE21 7.260 -356 Q HE22 6.640 -356 Q C 174.810 -357 V N 121.790 -357 V H 8.380 -357 V CA 61.570 -357 V HA 4.370 -357 V CB 32.190 -357 V HB 1.770 -357 V CG2 21.520 -357 V HG2 0.640 -357 V CG1 20.660 -357 V HG1 0.380 -357 V C 174.310 -358 V N 127.490 -358 V H 9.020 -358 V CA 61.170 -358 V HA 4.360 -358 V CB 33.150 -358 V HB 1.830 -358 V CG2 21.320 -358 V HG2 0.670 -358 V CG1 22.140 -358 V HG1 0.790 -358 V C 175.250 -359 V N 129.880 -359 V H 9.140 -359 V CA 61.210 -359 V HA 4.590 -359 V CB 33.550 -359 V HB 1.690 -359 V CG2 19.520 -359 V HG2 0.050 -359 V CG1 21.620 -359 V HG1 0.450 -359 V C 173.990 -360 T N 122.000 -360 T H 8.790 -360 T CA 61.380 -360 T HA 4.820 -360 T CB 70.590 -360 T HB 3.700 -360 T CG2 21.620 -360 T HG2 1.080 -360 T C 173.330 -361 V N 125.190 -361 V H 8.710 -361 V CA 61.080 -361 V HA 4.650 -361 V CB 32.030 -361 V HB 1.820 -361 V CG2 23.380 -361 V HG2 0.850 -361 V CG1 21.880 -361 V HG1 0.910 -361 V C 174.710 -362 L N 127.700 -362 L H 9.000 -362 L CA 55.170 -362 L HA 4.890 -362 L CB 44.830 -362 L HB3 1.090 -362 L HB2 0.450 -362 L CG 28.610 -362 L HG 1.180 -362 L CD1 26.820 -362 L HD1 0.460 -362 L CD2 26.120 -362 L HD2 0.710 -362 L C 173.750 -363 D N 116.450 -363 D H 8.360 -363 D CA 51.920 -363 D HA 4.780 -363 D CB 44.040 -363 D HB3 2.350 -363 D HB2 2.630 -363 D C 175.330 -364 Y N 128.050 -364 Y H 9.520 -364 Y CA 60.040 -364 Y HA 4.470 -364 Y CB 39.260 -364 Y HB3 3.100 -364 Y HB2 3.100 -364 Y CD1 132.720 -364 Y HD1 6.920 -364 Y CE1 118.020 -364 Y HE1 6.660 -364 Y CE2 118.020 -364 Y HE2 6.660 -364 Y CD2 132.720 -364 Y HD2 6.920 -364 Y C 175.680 -365 D N 130.600 -365 D H 7.500 -365 D CA 53.190 -365 D HA 4.730 -365 D CB 42.340 -365 D HB3 2.440 -365 D HB2 2.660 -365 D C 173.630 -366 K N 120.110 -366 K H 8.120 -366 K CA 57.590 -366 K HA 3.930 -366 K CB 33.470 -366 K HB3 1.810 -366 K HB2 1.810 -366 K CG 24.580 -366 K HG3 1.360 -366 K HG2 1.360 -366 K CD 29.520 -366 K HD3 1.690 -366 K HD2 1.690 -366 K CE 42.250 -366 K HE3 3.000 -366 K HE2 3.000 -366 K C 176.040 -367 I N 117.290 -367 I H 7.780 -367 I CA 60.960 -367 I HA 4.160 -367 I HB 1.780 -367 I CG1 27.560 -367 I HG13 1.470 -367 I HG12 1.160 -367 I CD1 12.890 -367 I HD1 0.860 -367 I CG2 17.400 -367 I HG2 0.860 -367 I C 176.510 -368 G N 113.200 -368 G H 8.320 -368 G CA 44.460 -368 G HA3 3.740 -368 G HA2 4.190 -368 G C 173.410 -369 K N 121.220 -369 K H 8.150 -369 K CA 56.140 -369 K HA 4.320 -369 K CB 33.440 -369 K HB3 1.700 -369 K HB2 1.700 -369 K CG 24.760 -369 K HG3 1.330 -369 K HG2 1.380 -369 K CD 29.300 -369 K HD3 1.650 -369 K HD2 1.650 -369 K CE 42.250 -369 K HE3 2.990 -369 K HE2 2.990 -369 K C 175.660 -370 N N 123.260 -370 N H 8.580 -370 N CA 52.110 -370 N HA 5.070 -370 N CB 39.990 -370 N HB3 2.800 -370 N HB2 2.800 -370 N ND2 113.400 -370 N HD21 7.560 -370 N HD22 6.920 -370 N C 173.910 -371 D N 123.010 -371 D H 8.900 -371 D CA 53.950 -371 D HA 4.700 -371 D CB 43.020 -371 D HB3 2.560 -371 D HB2 2.590 -371 D C 175.510 -372 A N 124.130 -372 A H 8.920 -372 A CA 52.570 -372 A HA 4.310 -372 A CB 17.890 -372 A HB 1.180 -372 A C 177.420 -373 I N 122.790 -373 I H 9.460 -373 I CA 64.510 -373 I HA 3.930 -373 I HB 1.460 -373 I CG1 28.560 -373 I HG13 1.160 -373 I HG12 1.650 -373 I CD1 14.110 -373 I HD1 0.840 -373 I CG2 19.280 -373 I HG2 1.000 -373 I C 176.470 -374 G N 98.980 -374 G H 7.380 -374 G CA 46.150 -374 G HA3 3.960 -374 G HA2 4.150 -374 G C 170.580 -375 K N 119.960 -375 K H 9.690 -375 K CA 55.030 -375 K HA 5.600 -375 K CB 39.050 -375 K HB3 1.670 -375 K HB2 1.670 -375 K CG 24.240 -375 K HG3 1.320 -375 K HG2 1.320 -375 K CD 31.430 -375 K HD3 1.450 -375 K HD2 1.630 -375 K CE 41.320 -375 K HE3 2.760 -375 K HE2 2.510 -375 K C 173.920 -376 V N 116.960 -376 V H 8.970 -376 V CA 60.740 -376 V HA 4.710 -376 V CB 35.470 -376 V HB 2.260 -376 V CG2 21.320 -376 V HG2 0.860 -376 V CG1 21.420 -376 V HG1 0.950 -376 V C 172.450 -377 F N 121.130 -377 F H 8.590 -377 F CA 55.370 -377 F HA 5.750 -377 F CB 44.420 -377 F HB3 2.630 -377 F HB2 2.860 -377 F CD1 131.420 -377 F HD1 6.700 -377 F CE1 131.420 -377 F HE1 7.160 -377 F CZ 129.520 -377 F HZ 6.930 -377 F CE2 131.420 -377 F HE2 7.160 -377 F CD2 131.420 -377 F HD2 6.700 -377 F C 171.920 -378 V N 108.700 -378 V H 8.360 -378 V CA 58.120 -378 V HA 4.160 -378 V HB 2.170 -378 V CG2 19.820 -378 V HG2 0.920 -378 V CG1 21.820 -378 V HG1 0.940 -379 G N 104.200 -379 G H 5.890 -379 G CA 41.920 -380 Y H 8.240 -380 Y CA 59.620 -380 Y HA 4.120 -380 Y CB 38.020 -380 Y HB3 3.060 -380 Y HB2 3.060 -380 Y CD1 132.720 -380 Y HD1 7.060 -380 Y CE1 118.220 -380 Y HE1 6.770 -380 Y CE2 118.220 -380 Y HE2 6.770 -380 Y CD2 132.720 -380 Y HD2 7.060 -381 N CA 53.820 -381 N HA 4.230 -381 N CB 36.920 -381 N HB3 2.470 -381 N HB2 2.850 -381 N ND2 110.280 -381 N HD21 7.290 -381 N HD22 6.330 -382 S CA 58.620 -382 S HA 4.130 -382 S CB 64.880 -382 S HB3 3.080 -382 S HB2 3.640 -382 S C 172.950 -383 T N 106.370 -383 T H 7.780 -383 T CA 60.050 -383 T HA 4.810 -383 T HB 4.280 -383 T CG2 21.530 -383 T HG2 1.130 -383 T C 176.330 -384 G N 108.370 -384 G H 8.860 -384 G CA 47.100 -384 G HA3 3.860 -384 G HA2 4.070 -384 G C 176.270 -385 A N 129.370 -385 A H 9.340 -385 A CA 54.260 -385 A HA 4.180 -385 A CB 18.180 -385 A HB 1.560 -385 A C 180.050 -386 E N 121.530 -386 E H 8.220 -386 E CA 62.470 -386 E HA 4.180 -386 E CB 29.800 -386 E HB3 2.460 -386 E HB2 2.910 -386 E CG 40.600 -386 E HG3 1.690 -386 E HG2 1.690 -386 E C 176.370 -387 L N 122.680 -387 L H 6.640 -387 L CA 56.830 -387 L HA 4.250 -387 L CB 40.270 -387 L HB3 1.270 -387 L HB2 1.600 -387 L CG 27.020 -387 L HG 1.540 -387 L CD1 21.820 -387 L HD1 0.960 -387 L CD2 25.320 -387 L HD2 0.990 -387 L C 179.950 -388 R N 119.860 -388 R H 8.190 -388 R CA 59.210 -388 R HA 4.040 -388 R CB 30.020 -388 R HB3 1.910 -388 R HB2 1.970 -388 R CG 27.010 -388 R HG3 1.700 -388 R HG2 1.700 -388 R CD 43.370 -388 R HD3 3.250 -388 R HD2 3.250 -388 R NE 112.500 -388 R HE 7.400 -388 R C 177.610 -389 H N 118.080 -389 H H 7.600 -389 H CA 57.380 -389 H HA 4.640 -389 H CB 32.900 -389 H HB3 3.380 -389 H HB2 3.380 -389 H CD2 117.020 -389 H HD2 7.210 -389 H NE2 164.100 -389 H HE2 11.800 -389 H CE1 138.620 -389 H HE1 7.900 -389 H C 177.570 -390 W N 118.540 -390 W H 7.700 -390 W CA 60.180 -390 W HA 4.120 -390 W CB 30.800 -390 W HB3 3.530 -390 W HB2 3.130 -390 W CD1 126.720 -390 W HD1 7.090 -390 W NE1 128.300 -390 W HE1 9.640 -390 W CZ2 116.020 -390 W HZ2 7.720 -390 W CH2 123.720 -390 W HH2 6.630 -390 W CZ3 120.320 -390 W HZ3 6.560 -390 W CE3 120.120 -390 W HE3 7.070 -390 W C 177.250 -391 S N 113.000 -391 S H 9.110 -391 S CA 61.920 -391 S HA 4.110 -391 S CB 62.720 -391 S HB3 4.000 -391 S HB2 4.110 -391 S C 177.810 -392 D N 123.870 -392 D H 8.920 -392 D CA 57.600 -392 D HA 4.460 -392 D CB 40.070 -392 D HB3 2.580 -392 D HB2 3.090 -392 D C 179.210 -393 M N 121.770 -393 M H 8.010 -393 M CA 59.220 -393 M HA 4.000 -393 M CB 32.230 -393 M HB3 1.760 -393 M HB2 2.300 -393 M CG 31.210 -393 M HG3 1.700 -393 M HG2 2.280 -393 M CE 17.220 -393 M HE 1.880 -393 M C 179.240 -394 L N 118.360 -394 L H 7.650 -394 L CA 56.830 -394 L HA 3.970 -394 L CB 41.590 -394 L HB3 1.390 -394 L HB2 1.760 -394 L CG 25.940 -394 L HG 1.120 -394 L CD1 25.720 -394 L HD1 0.670 -394 L CD2 22.920 -394 L HD2 0.470 -394 L C 178.560 -395 A N 118.520 -395 A H 7.920 -395 A CA 52.740 -395 A HA 4.320 -395 A CB 19.430 -395 A HB 1.530 -395 A C 177.130 -396 N H 7.230 -396 N CA 50.980 -396 N HA 5.220 -396 N CB 40.720 -396 N HB3 2.570 -396 N HB2 2.790 -396 N ND2 116.600 -396 N HD21 8.260 -396 N HD22 7.190 -396 N C 171.010 -397 P CA 63.920 -397 P HA 4.730 -397 P CB 32.260 -397 P HB3 2.010 -397 P HB2 2.340 -397 P CG 27.590 -397 P HG3 2.050 -397 P HG2 2.120 -397 P CD 50.410 -397 P HD3 3.490 -397 P HD2 3.680 -397 P C 177.730 -398 R N 111.600 -398 R H 8.380 -398 R CA 58.740 -398 R HA 3.570 -398 R CB 28.940 -398 R HB3 2.350 -398 R HB2 2.070 -398 R CG 28.520 -398 R HG3 1.630 -398 R HG2 1.630 -398 R CD 43.270 -398 R HD3 3.240 -398 R HD2 3.350 -398 R C 175.220 -399 R H 8.060 -399 R CA 52.940 -399 R HA 4.920 -399 R CB 31.720 -399 R HB3 1.790 -399 R HB2 1.880 -399 R CG 26.420 -399 R HG3 1.560 -399 R HG2 1.630 -399 R CD 43.420 -399 R HD3 3.140 -399 R HD2 3.140 -399 R C 173.410 -400 P CA 61.490 -400 P HA 4.890 -400 P CB 31.170 -400 P HB3 2.020 -400 P HB2 1.840 -400 P CG 27.310 -400 P HG3 2.050 -400 P HG2 2.290 -400 P CD 50.070 -400 P HD3 3.790 -400 P HD2 3.790 -400 P C 176.960 -401 I N 123.780 -401 I H 9.060 -401 I CA 58.300 -401 I HA 4.560 -401 I CB 39.150 -401 I HB 2.140 -401 I CG1 26.020 -401 I HG13 1.330 -401 I HG12 1.770 -401 I CD1 11.060 -401 I HD1 0.780 -401 I CG2 18.020 -401 I HG2 1.040 -401 I C 176.820 -402 A N 137.740 -402 A H 9.590 -402 A CA 50.920 -402 A HA 5.050 -402 A CB 20.310 -402 A HB 1.110 -402 A C 175.590 -403 Q N 119.550 -403 Q H 7.660 -403 Q CA 54.980 -403 Q HA 4.120 -403 Q CB 32.620 -403 Q HB3 0.720 -403 Q HB2 0.810 -403 Q CG 34.050 -403 Q HG3 1.880 -403 Q HG2 2.160 -403 Q NE2 108.800 -403 Q HE21 6.650 -403 Q HE22 6.500 -403 Q C 174.060 -404 W N 123.260 -404 W H 8.340 -404 W CA 57.950 -404 W HA 4.650 -404 W CB 30.200 -404 W HB3 3.210 -404 W HB2 2.860 -404 W CD1 127.820 -404 W HD1 7.290 -404 W NE1 131.100 -404 W HE1 10.300 -404 W CZ2 115.220 -404 W HZ2 7.480 -404 W CH2 124.220 -404 W HH2 6.860 -404 W CZ3 120.320 -404 W HZ3 6.790 -404 W CE3 120.520 -404 W HE3 7.280 -404 W C 176.610 -405 H N 117.160 -405 H H 9.520 -405 H CA 55.020 -405 H HA 4.880 -405 H CB 33.400 -405 H HB3 2.820 -405 H HB2 3.160 -405 H CD2 121.720 -405 H HD2 6.270 -405 H CE1 134.120 -405 H HE1 8.290 -405 H C 173.910 -406 T N 122.550 -406 T H 9.470 -406 T CA 62.520 -406 T HA 4.990 -406 T CB 70.320 -406 T HB 4.030 -406 T CG2 22.610 -406 T HG2 1.440 -406 T C 174.710 -407 L N 124.760 -407 L H 8.790 -407 L CA 55.680 -407 L HA 4.010 -407 L CB 42.960 -407 L HB3 1.890 -407 L HB2 0.940 -407 L CG 27.080 -407 L HG 1.510 -407 L CD1 25.540 -407 L HD1 0.520 -407 L CD2 22.260 -407 L HD2 0.630 -407 L C 175.790 -408 Q N 119.390 -408 Q H 8.540 -408 Q CA 53.760 -408 Q HA 4.740 -408 Q CB 31.900 -408 Q HB3 2.010 -408 Q HB2 2.220 -408 Q CG 33.890 -408 Q HG3 2.470 -408 Q HG2 2.470 -408 Q NE2 111.300 -408 Q HE21 7.690 -408 Q HE22 6.700 -408 Q C 175.520 -409 V N 119.810 -409 V H 8.470 -409 V CA 63.030 -409 V HA 3.940 -409 V CB 32.410 -409 V HB 2.100 -409 V CG2 22.330 -409 V HG2 1.200 -409 V CG1 22.340 -409 V HG1 1.190 -409 V C 178.410 -410 E N 126.930 -410 E H 8.970 -410 E CA 60.620 -410 E HA 3.600 -410 E CB 30.020 -410 E HB3 1.830 -410 E HB2 2.020 -410 E CG 36.090 -410 E HG3 2.030 -410 E HG2 2.030 -410 E C 177.200 -411 E N 115.830 -411 E H 9.110 -411 E CA 59.910 -411 E HA 4.060 -411 E CB 29.060 -411 E HB3 2.000 -411 E HB2 2.000 -411 E CG 36.540 -411 E HG3 2.330 -411 E HG2 2.360 -411 E C 179.420 -412 E N 118.400 -412 E H 7.170 -412 E CA 58.470 -412 E HA 4.140 -412 E CB 29.450 -412 E HB3 2.150 -412 E HB2 2.150 -412 E CG 36.450 -412 E HG3 2.290 -412 E HG2 2.290 -412 E C 179.170 -413 V N 120.910 -413 V H 7.600 -413 V CA 66.000 -413 V HA 3.760 -413 V CB 31.630 -413 V HB 1.800 -413 V CG2 23.620 -413 V HG2 1.000 -413 V CG1 22.020 -413 V HG1 0.910 -413 V C 178.300 -414 D N 120.050 -414 D H 8.700 -414 D CA 57.460 -414 D HA 4.180 -414 D CB 38.970 -414 D HB2 2.460 -414 D C 179.260 -415 A N 120.920 -415 A H 7.340 -415 A CA 54.620 -415 A HA 4.130 -415 A CB 18.020 -415 A HB 1.470 -415 A C 180.210 -416 M N 116.920 -416 M H 7.510 -416 M CA 57.410 -416 M HA 4.260 -416 M CB 33.000 -416 M HB3 2.400 -416 M HB2 2.220 -416 M CG 32.220 -416 M HG3 2.880 -416 M HG2 2.700 -416 M CE 17.220 -416 M HE 2.200 -416 M C 178.300 -417 L N 118.390 -417 L H 7.600 -417 L CA 55.560 -417 L HA 3.660 -417 L CB 42.630 -417 L HB3 1.500 -417 L HB2 1.110 -417 L CG 26.240 -417 L HG 1.090 -417 L CD1 25.920 -417 L HD1 0.430 -417 L CD2 21.200 -417 L HD2 -0.380 -417 L C 177.240 -418 A N 120.170 -418 A H 7.150 -418 A CA 52.250 -418 A HA 4.130 -418 A CB 18.750 -418 A HB 1.310 -418 A C 177.400 -419 V N 118.650 -419 V H 7.590 -419 V CA 62.690 -419 V HA 3.900 -419 V CB 32.410 -419 V HB 1.970 -419 V CG2 20.920 -419 V HG2 0.910 -419 V CG1 21.210 -419 V HG1 0.870 -419 V C 176.110 -420 K N 126.340 -420 K H 8.310 -420 K CA 55.900 -420 K HA 4.350 -420 K CB 33.020 -420 K HB3 1.710 -420 K HB2 1.820 -420 K CG 24.650 -420 K HG3 1.410 -420 K HG2 1.410 -420 K CD 29.060 -420 K HD3 1.660 -420 K HD2 1.660 -420 K CE 42.270 -420 K HE3 2.980 -420 K HE2 2.980 -420 K C 175.570 -421 K H 7.930 -421 K HA 4.130 -421 K HB3 1.670 -421 K HB2 1.770 -421 K CG 24.820 -421 K HG3 1.350 -421 K HG2 1.350 -421 K CD 29.020 -421 K HD3 1.630 -421 K HD2 1.630 -421 K CE 42.320 -421 K HE3 2.940 -421 K HE2 2.940 - -S2 - -pH -6.30 diff --git a/train_model/shifts/R044_bmr5485.tab b/train_model/shifts/R044_bmr5485.tab deleted file mode 100644 index 87828bb..0000000 --- a/train_model/shifts/R044_bmr5485.tab +++ /dev/null @@ -1,1075 +0,0 @@ -DATA SEQUENCE VDFAFELRKAQDTGKIVMGARKSIQYAKMGGAKLIIVARNARPDIKEDIEYYARLSGIPVYEFEGTSVELGTLLGRPHTVSALAVVDPGESRILALGGKE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 V HA 4.200 -1 V CB 33.300 -1 V HB 2.010 -1 V CG1 21.390 -1 V HG1 0.750 -1 V CG2 20.160 -1 V HG2 0.750 -1 V N 119.760 -1 V H 8.110 -1 V CA 61.410 -2 D N 126.360 -2 D H 9.040 -2 D CA 53.340 -2 D HA 4.740 -2 D CB 41.350 -2 D HB3 2.520 -2 D HB2 3.000 -3 F N 126.800 -3 F H 8.590 -3 F CA 62.910 -3 F HA 3.680 -3 F CB 39.680 -3 F HB3 3.150 -3 F HB2 3.320 -3 F HD1 7.070 -3 F HD2 7.070 -3 F HE1 6.720 -3 F HE2 6.720 -3 F HZ 7.280 -4 A N 119.460 -4 A H 8.400 -4 A CA 55.540 -4 A HA 3.630 -4 A CB 18.820 -4 A HB 1.530 -5 F N 118.240 -5 F H 7.910 -5 F CA 61.180 -5 F HA 4.020 -5 F CB 39.600 -5 F HB3 3.000 -5 F HB2 3.190 -5 F HD1 7.230 -5 F HD2 7.230 -5 F HE1 7.380 -5 F HE2 7.380 -5 F HZ 7.380 -6 E N 116.390 -6 E H 8.390 -6 E CA 57.300 -6 E HA 4.210 -6 E CB 28.280 -6 E HB3 1.510 -6 E HB2 1.700 -6 E CG 35.670 -6 E HG3 2.860 -6 E HG2 2.860 -7 L N 122.200 -7 L H 8.640 -7 L CA 57.740 -7 L HA 3.610 -7 L CB 40.490 -7 L HB3 0.540 -7 L HB2 1.290 -7 L CG 26.450 -7 L HG 1.160 -7 L CD1 22.820 -7 L HD1 0.420 -7 L CD2 26.500 -7 L HD2 0.440 -8 R N 118.320 -8 R H 7.470 -8 R CA 58.970 -8 R HA 3.850 -8 R CB 29.100 -8 R HB3 1.740 -8 R HB2 1.740 -8 R CG 27.850 -8 R HG3 1.630 -8 R HG2 1.550 -8 R CD 43.330 -8 R HD3 3.180 -8 R HD2 3.180 -9 K N 118.700 -9 K H 7.630 -9 K CA 58.540 -9 K HA 4.010 -9 K CB 31.060 -9 K HB3 1.520 -9 K HB2 1.520 -9 K HG3 1.150 -9 K HG2 1.150 -9 K HD3 1.210 -9 K HD2 1.210 -9 K CE 42.080 -9 K HE3 3.040 -9 K HE2 3.040 -10 A N 127.310 -10 A H 8.560 -10 A CA 55.180 -10 A HA 3.900 -10 A CB 17.160 -10 A HB 1.330 -11 Q N 117.730 -11 Q H 8.130 -11 Q CA 59.030 -11 Q HA 3.720 -11 Q CB 28.830 -11 Q HB3 1.750 -11 Q HB2 2.220 -11 Q CG 34.110 -11 Q HG3 2.280 -11 Q HG2 2.140 -12 D N 115.870 -12 D H 8.100 -12 D CA 56.710 -12 D HA 4.480 -12 D CB 41.570 -12 D HB3 2.640 -12 D HB2 2.640 -13 T N 105.700 -13 T H 7.860 -13 T CA 62.000 -13 T HA 4.700 -13 T CB 71.930 -13 T HB 4.420 -13 T HG2 1.170 -14 G N 115.340 -14 G H 7.860 -14 G CA 43.940 -14 G HA3 3.510 -14 G HA2 4.220 -15 K N 123.350 -15 K H 9.290 -15 K CA 56.190 -15 K HA 4.770 -15 K CB 35.220 -15 K HB3 1.590 -15 K HB2 1.750 -15 K CG 24.730 -15 K HG3 1.090 -15 K HG2 1.340 -15 K CD 28.640 -15 K CE 41.920 -15 K HE3 2.890 -15 K HE2 2.890 -16 I N 125.100 -16 I H 8.800 -16 I CA 58.640 -16 I HA 4.980 -16 I CB 40.540 -16 I HB 1.730 -16 I CG1 26.760 -16 I HG13 1.000 -16 I HG12 1.300 -16 I CG2 18.310 -16 I HG2 0.680 -16 I CD1 14.520 -16 I HD1 0.650 -17 V N 122.280 -17 V H 8.740 -17 V CA 60.760 -17 V HA 4.440 -17 V CB 34.140 -17 V HB 1.680 -17 V CG1 21.720 -17 V HG1 0.790 -17 V CG2 20.160 -17 V HG2 0.590 -18 M N 123.970 -18 M H 8.900 -18 M CA 56.180 -18 M HA 4.440 -18 M CB 35.810 -18 M HB3 1.970 -18 M HB2 2.170 -18 M CG 33.170 -18 M HG3 2.400 -18 M HG2 2.450 -19 G N 110.060 -19 G H 8.380 -19 G CA 44.930 -19 G HA3 4.190 -19 G HA2 4.880 -20 A N 128.860 -20 A H 9.590 -20 A CA 56.500 -20 A HA 3.810 -20 A CB 19.120 -20 A HB 1.520 -21 R N 117.650 -21 R H 8.780 -21 R CA 60.220 -21 R HA 3.890 -21 R CB 29.110 -21 R HB3 1.920 -21 R HB2 1.800 -21 R CG 27.230 -21 R HG3 1.750 -21 R HG2 1.600 -21 R CD 43.010 -22 K N 118.400 -22 K H 8.470 -22 K CA 58.920 -22 K HA 4.040 -22 K CB 32.400 -22 K HB3 1.580 -22 K HB2 1.580 -22 K CG 27.600 -22 K HG3 1.550 -22 K HG2 1.700 -22 K CD 29.580 -22 K HD3 1.910 -22 K HD2 1.910 -22 K CE 43.330 -22 K HE3 3.180 -22 K HE2 3.180 -23 S N 116.540 -23 S H 8.000 -23 S CA 65.010 -23 S HA 3.950 -23 S CB 62.650 -23 S HB3 3.340 -23 S HB2 3.340 -24 I N 121.810 -24 I H 8.330 -24 I CA 66.100 -24 I HA 3.450 -24 I CB 37.810 -24 I HB 1.830 -24 I CG1 31.760 -24 I HG13 1.830 -24 I HG12 0.850 -24 I CG2 17.580 -24 I HG2 0.790 -24 I CD1 14.480 -24 I HD1 0.990 -25 Q N 119.260 -25 Q H 7.510 -25 Q CA 59.370 -25 Q HA 3.780 -25 Q CB 27.870 -25 Q HB3 2.070 -25 Q HB2 2.070 -25 Q CG 33.170 -25 Q HG3 2.290 -25 Q HG2 2.140 -26 Y N 117.280 -26 Y H 8.200 -26 Y CA 62.510 -26 Y HA 4.000 -26 Y CB 37.970 -26 Y HB3 2.420 -26 Y HB2 2.770 -26 Y HD1 7.130 -26 Y HD2 7.130 -26 Y HE1 6.710 -26 Y HE2 6.710 -27 A N 122.120 -27 A H 8.250 -27 A CA 55.090 -27 A HA 3.890 -27 A CB 17.990 -27 A HB 1.410 -28 K N 116.960 -28 K H 8.290 -28 K CA 59.620 -28 K HA 3.830 -28 K CB 33.270 -28 K HB3 1.300 -28 K HB2 1.510 -28 K CG 25.200 -28 K HG3 0.600 -28 K HG2 0.990 -28 K CD 29.580 -28 K HD3 1.190 -28 K HD2 1.120 -28 K CE 41.760 -28 K HE3 2.370 -28 K HE2 2.370 -29 M N 113.300 -29 M H 7.830 -29 M CA 55.380 -29 M HA 4.420 -29 M CB 32.890 -29 M HB3 2.000 -29 M HB2 2.000 -29 M CG 31.710 -29 M HG3 2.500 -29 M HG2 2.500 -30 G N 109.090 -30 G H 8.000 -30 G CA 45.540 -30 G HA3 3.790 -30 G HA2 4.340 -31 G N 103.890 -31 G H 8.350 -31 G CA 45.540 -31 G HA3 4.040 -31 G HA2 4.040 -32 A N 117.110 -32 A H 6.900 -32 A CA 50.030 -32 A HA 4.620 -32 A CB 21.450 -32 A HB 0.980 -33 K N 116.110 -33 K H 8.490 -33 K CA 55.650 -33 K HA 4.410 -33 K CB 34.620 -33 K HB3 1.260 -33 K HB2 1.920 -33 K CG 24.420 -33 K HG3 1.470 -33 K HG2 1.470 -33 K CD 32.860 -33 K HD3 1.710 -33 K HD2 1.850 -33 K CE 42.300 -33 K HE3 2.980 -33 K HE2 2.980 -34 L N 116.590 -34 L H 7.010 -34 L CA 55.190 -34 L HA 4.510 -34 L CB 46.030 -34 L HB3 1.030 -34 L HB2 1.690 -34 L CG 27.940 -34 L HG 1.290 -34 L CD1 23.370 -34 L HD1 0.810 -34 L CD2 28.360 -34 L HD2 0.620 -35 I N 127.900 -35 I H 8.610 -35 I CA 59.670 -35 I HA 4.910 -35 I CB 39.720 -35 I HB 1.630 -35 I CG1 28.290 -35 I HG13 1.070 -35 I HG12 1.360 -35 I CG2 17.850 -35 I HG2 0.900 -35 I CD1 13.340 -35 I HD1 0.720 -36 I N 127.400 -36 I H 9.020 -36 I CA 59.550 -36 I HA 5.490 -36 I CB 40.760 -36 I HB 1.540 -36 I CG1 28.640 -36 I HG13 1.230 -36 I HG12 1.230 -36 I CG2 18.160 -36 I HG2 1.010 -36 I CD1 14.810 -36 I HD1 0.790 -37 V N 122.310 -37 V H 8.570 -37 V CA 58.780 -37 V HA 4.950 -37 V CB 35.480 -37 V HB 1.870 -37 V CG1 21.530 -37 V HG1 0.920 -37 V CG2 21.490 -37 V HG2 0.930 -38 A N 127.180 -38 A H 8.600 -38 A CA 52.600 -38 A HA 4.590 -38 A CB 18.930 -38 A HB 1.580 -39 R N 121.730 -39 R H 8.210 -39 R CA 59.290 -39 R HA 3.980 -39 R CB 29.730 -39 R HB3 1.530 -39 R HB2 1.990 -39 R CG 26.290 -39 R HG3 1.530 -39 R HG2 1.530 -39 R CD 43.480 -39 R HD3 3.040 -39 R HD2 3.040 -40 N N 112.320 -40 N H 7.700 -40 N CA 51.600 -40 N HA 4.920 -40 N CB 37.130 -40 N HB3 2.550 -40 N HB2 3.190 -41 A N 122.500 -41 A H 7.280 -41 A CA 52.640 -41 A HA 4.210 -41 A CB 18.620 -41 A HB 1.400 -42 R N 122.710 -42 R H 8.420 -42 R CA 55.540 -42 R HA 4.350 -42 R CB 31.180 -42 R HB3 1.760 -42 R HB2 2.050 -42 R CG 27.390 -42 R HG3 1.980 -42 R HG2 1.820 -42 R CD 43.790 -42 R HD3 3.320 -42 R HD2 3.320 -43 P CA 66.420 -43 P HA 4.090 -43 P CB 32.020 -43 P HB3 2.030 -43 P HB2 2.410 -43 P HG3 2.180 -43 P HG2 2.180 -43 P HD3 3.180 -43 P HD2 3.180 -44 D N 113.750 -44 D H 8.640 -44 D CA 56.280 -44 D HA 4.310 -44 D CB 39.070 -44 D HB3 2.650 -44 D HB2 2.590 -45 I N 121.540 -45 I H 7.150 -45 I CA 63.740 -45 I HA 3.870 -45 I CB 37.420 -45 I HB 2.090 -45 I CG1 28.330 -45 I HG13 1.140 -45 I HG12 1.580 -45 I CG2 17.420 -45 I HG2 0.810 -45 I CD1 12.810 -45 I HD1 0.860 -46 K N 118.450 -46 K H 7.760 -46 K CA 61.090 -46 K HA 3.650 -46 K CB 32.490 -46 K HB3 1.750 -46 K HB2 1.850 -46 K CG 25.980 -46 K HG3 1.200 -46 K HG2 1.390 -46 K CD 29.890 -46 K HD3 1.650 -46 K HD2 1.650 -46 K CE 41.760 -46 K HE3 2.980 -46 K HE2 2.890 -47 E N 117.000 -47 E H 8.190 -47 E CA 59.380 -47 E HA 3.990 -47 E CB 29.260 -47 E HB3 2.020 -47 E HB2 2.340 -47 E CG 35.980 -47 E HG3 2.370 -47 E HG2 2.280 -48 D N 121.240 -48 D H 7.880 -48 D CA 57.740 -48 D HA 4.540 -48 D CB 40.230 -48 D HB3 2.590 -48 D HB2 2.910 -49 I N 118.780 -49 I H 8.370 -49 I CA 66.760 -49 I HA 3.450 -49 I CB 37.480 -49 I HB 1.910 -49 I CG1 29.890 -49 I HG13 1.910 -49 I HG12 1.910 -49 I CG2 18.300 -49 I HG2 0.710 -49 I CD1 14.590 -49 I HD1 0.650 -50 E N 116.860 -50 E H 8.270 -50 E CA 60.040 -50 E HA 3.870 -50 E CB 28.880 -50 E HB3 2.100 -50 E HB2 2.100 -50 E CG 35.980 -50 E HG3 2.490 -50 E HG2 2.210 -51 Y N 119.540 -51 Y H 8.210 -51 Y CA 61.340 -51 Y HA 4.030 -51 Y CB 38.430 -51 Y HB3 2.790 -51 Y HB2 3.130 -51 Y HD1 6.200 -51 Y HD2 6.200 -51 Y HE1 6.550 -51 Y HE2 6.550 -52 Y N 116.040 -52 Y H 8.230 -52 Y CA 62.550 -52 Y HA 4.010 -52 Y CB 37.470 -52 Y HB3 2.680 -52 Y HB2 2.780 -52 Y HD1 7.400 -52 Y HD2 7.400 -52 Y HE1 6.950 -52 Y HE2 6.950 -53 A N 122.280 -53 A H 9.020 -53 A CA 55.810 -53 A HA 4.000 -53 A CB 17.980 -53 A HB 1.510 -54 R N 117.270 -54 R H 7.610 -54 R CA 59.160 -54 R HA 4.040 -54 R CB 29.390 -54 R HB3 1.900 -54 R HB2 1.900 -54 R HG3 1.580 -54 R HG2 1.690 -54 R HD3 3.200 -54 R HD2 3.200 -55 L N 119.500 -55 L H 7.270 -55 L CA 57.550 -55 L HA 4.010 -55 L CB 41.630 -55 L HB3 1.510 -55 L HB2 1.800 -55 L HG 1.510 -55 L CD1 25.070 -55 L HD1 0.590 -55 L CD2 22.880 -55 L HD2 0.700 -56 S N 112.590 -56 S H 7.900 -56 S CA 58.200 -56 S HA 4.480 -56 S CB 64.490 -56 S HB3 3.950 -56 S HB2 3.950 -57 G N 112.100 -57 G H 7.910 -57 G CA 46.550 -57 G HA3 3.830 -57 G HA2 4.000 -58 I N 123.070 -58 I H 8.210 -58 I CA 58.320 -58 I HA 4.370 -58 I CB 40.850 -58 I HB 1.470 -58 I CG1 26.800 -58 I HG13 1.080 -58 I HG12 1.080 -58 I CG2 16.400 -58 I HG2 0.710 -58 I HD1 0.860 -59 P CA 62.960 -59 P HA 4.400 -59 P CB 32.190 -59 P HB3 1.820 -59 P HB2 2.320 -59 P HG3 1.680 -59 P HG2 2.030 -59 P HD3 3.880 -59 P HD2 3.880 -60 V N 120.160 -60 V H 8.000 -60 V CA 60.060 -60 V HA 4.940 -60 V CB 34.130 -60 V HB 1.840 -60 V CG1 21.620 -60 V HG1 0.680 -60 V CG2 22.680 -60 V HG2 0.730 -61 Y N 129.270 -61 Y H 9.250 -61 Y CA 56.450 -61 Y HA 4.750 -61 Y CB 41.640 -61 Y HB3 2.750 -61 Y HB2 2.750 -61 Y HD1 7.030 -61 Y HD2 7.030 -61 Y HE1 6.620 -61 Y HE2 6.620 -62 E N 129.240 -62 E H 7.970 -62 E CA 54.460 -62 E HA 4.630 -62 E CB 29.900 -62 E HB3 1.560 -62 E HB2 1.750 -62 E CG 36.760 -62 E HG3 1.900 -62 E HG2 1.750 -63 F N 127.930 -63 F H 8.480 -63 F CA 55.950 -63 F HA 4.170 -63 F CB 39.990 -63 F HB2 2.560 -63 F HD1 6.750 -63 F HD2 6.750 -63 F HE1 7.280 -63 F HE2 7.280 -63 F HZ 7.320 -64 E N 127.600 -64 E H 8.380 -64 E CA 56.630 -64 E HA 3.810 -64 E CB 28.060 -64 E HB3 1.680 -64 E HB2 1.840 -64 E CG 35.510 -64 E HG3 1.970 -64 E HG2 2.110 -65 G N 106.840 -65 G H 5.590 -65 G CA 44.670 -65 G HA3 3.230 -65 G HA2 4.090 -66 T N 106.640 -66 T H 8.380 -66 T CA 60.680 -66 T HA 4.500 -66 T CB 72.660 -66 T HB 4.860 -66 T HG2 1.230 -67 S N 116.900 -67 S H 9.670 -67 S CA 59.960 -67 S HA 4.470 -67 S CB 62.560 -67 S HB3 3.670 -67 S HB2 3.670 -68 V N 125.390 -68 V H 7.780 -68 V CA 65.900 -68 V HA 3.830 -68 V CB 32.020 -68 V HB 1.950 -68 V CG1 20.690 -68 V HG1 0.860 -68 V CG2 22.940 -68 V HG2 1.000 -69 E N 123.660 -69 E H 7.640 -69 E CA 59.660 -69 E HA 3.990 -69 E CB 29.400 -69 E HB3 2.230 -69 E HB2 2.560 -69 E CG 37.700 -69 E HG3 2.350 -69 E HG2 2.350 -70 L N 121.310 -70 L H 8.970 -70 L CA 57.670 -70 L HA 3.800 -70 L CB 40.370 -70 L HB3 1.370 -70 L HB2 2.280 -70 L CG 26.760 -70 L HG 1.290 -70 L CD1 22.140 -70 L HD1 0.300 -70 L CD2 24.790 -70 L HD2 0.540 -71 G N 103.770 -71 G H 7.730 -71 G CA 48.220 -71 G HA3 3.520 -71 G HA2 4.120 -72 T N 118.150 -72 T H 8.130 -72 T CA 66.850 -72 T HA 3.980 -72 T CB 68.290 -72 T HB 4.240 -72 T HG2 1.180 -73 L N 125.120 -73 L H 8.310 -73 L CA 58.270 -73 L HA 4.030 -73 L CB 42.030 -73 L HB3 1.450 -73 L HB2 1.920 -73 L CG 26.920 -73 L HG 1.920 -73 L CD1 26.060 -73 L HD1 0.870 -73 L CD2 23.980 -73 L HD2 0.870 -74 L N 116.540 -74 L H 7.190 -74 L CA 54.550 -74 L HA 4.210 -74 L CB 42.670 -74 L HB3 1.720 -74 L HB2 1.720 -74 L CG 26.760 -74 L HG 1.590 -74 L CD1 26.920 -74 L HD1 0.710 -74 L CD2 22.390 -74 L HD2 0.570 -75 G N 109.250 -75 G H 7.990 -75 G CA 46.040 -75 G HA3 3.830 -75 G HA2 3.990 -76 R N 117.850 -76 R H 8.180 -76 R CA 50.720 -76 R HA 4.610 -76 R CB 29.970 -76 R HB3 1.450 -76 R HB2 1.450 -76 R CG 30.040 -76 R HG3 0.960 -76 R HG2 0.960 -76 R CD 50.980 -76 R HD3 3.090 -76 R HD2 3.090 -77 P CA 62.410 -77 P HA 4.590 -77 P CB 29.980 -77 P HB3 1.950 -77 P HB2 2.190 -77 P HG3 2.100 -77 P HG2 1.850 -77 P CD 50.040 -77 P HD3 3.470 -77 P HD2 3.720 -78 H N 115.230 -78 H H 6.900 -78 H CA 53.260 -78 H HA 4.890 -78 H CB 31.300 -78 H HB3 3.240 -78 H HB2 3.240 -78 H HD2 6.990 -79 T N 109.830 -79 T H 8.140 -79 T CA 62.160 -79 T HA 4.050 -79 T CB 69.710 -79 T HB 3.970 -79 T CG2 23.050 -79 T HG2 1.200 -80 V N 122.470 -80 V H 7.930 -80 V CA 62.210 -80 V HA 4.380 -80 V CB 35.240 -80 V HB 1.640 -80 V CG1 21.680 -80 V HG1 0.750 -80 V CG2 22.280 -80 V HG2 0.930 -81 S N 120.780 -81 S H 9.320 -81 S CA 60.520 -81 S HA 4.340 -81 S CB 64.330 -81 S HB3 3.920 -81 S HB2 3.920 -82 A N 118.920 -82 A H 7.270 -82 A CA 50.610 -82 A HA 5.210 -82 A CB 22.390 -82 A HB 1.130 -83 L N 116.950 -83 L H 9.130 -83 L CA 54.840 -83 L HA 4.730 -83 L CB 44.440 -83 L HB3 1.550 -83 L HB2 1.550 -83 L CG 25.830 -83 L HG 1.630 -83 L CD1 27.060 -83 L HD1 0.630 -83 L CD2 29.330 -83 L HD2 0.710 -84 A N 120.700 -84 A H 8.990 -84 A CA 49.560 -84 A HA 5.100 -84 A CB 21.090 -84 A HB 0.940 -85 V N 122.460 -85 V H 9.040 -85 V CA 62.090 -85 V HA 3.940 -85 V CB 31.100 -85 V HB 2.040 -85 V CG1 20.370 -85 V HG1 0.490 -85 V CG2 20.020 -85 V HG2 0.590 -86 V N 131.710 -86 V H 8.290 -86 V CA 65.240 -86 V HA 3.800 -86 V CB 32.400 -86 V HB 1.630 -86 V CG1 20.620 -86 V HG1 0.960 -86 V CG2 22.000 -86 V HG2 0.550 -87 D N 117.300 -87 D H 7.890 -87 D CA 50.350 -87 D HA 5.050 -87 D CB 44.510 -87 D HB3 2.630 -87 D HB2 2.630 -88 P CA 62.920 -88 P HA 3.950 -88 P CB 33.140 -88 P HB3 1.660 -88 P HB2 2.060 -88 P HG3 2.080 -88 P HG2 2.080 -88 P CD 50.980 -88 P HD3 3.160 -88 P HD2 3.160 -89 G N 113.460 -89 G H 9.140 -89 G CA 46.420 -89 G HA3 3.620 -89 G HA2 3.620 -90 E N 125.150 -90 E H 8.580 -90 E CA 55.410 -90 E HA 4.360 -90 E CB 30.020 -90 E HB3 1.580 -90 E HB2 2.240 -90 E CG 36.290 -90 E HG3 2.230 -90 E HG2 2.230 -91 S N 114.770 -91 S H 7.790 -91 S CA 58.540 -91 S CB 66.810 -91 S HB3 4.430 -91 S HB2 3.620 -92 R N 123.470 -92 R H 9.450 -92 R CA 55.040 -92 R HA 4.610 -92 R CB 29.380 -92 R HB3 1.260 -92 R HB2 2.140 -92 R CG 27.540 -92 R HG3 1.610 -92 R HG2 1.610 -92 R CD 43.640 -92 R HD3 3.170 -92 R HD2 3.170 -93 I N 118.270 -93 I H 7.570 -93 I CA 62.260 -93 I HA 3.600 -93 I CB 38.990 -93 I HB 1.550 -93 I CG1 29.590 -93 I HG13 1.240 -93 I HG12 0.890 -93 I CG2 19.310 -93 I HG2 0.610 -93 I CD1 14.780 -93 I HD1 0.410 -94 L N 116.590 -94 L H 8.320 -94 L CA 56.240 -94 L HA 4.000 -94 L CB 38.590 -94 L HB3 1.510 -94 L HB2 1.630 -94 L CG 26.760 -94 L HG 1.470 -94 L CD1 25.920 -94 L HD1 0.840 -94 L CD2 23.700 -94 L HD2 0.590 -95 A N 122.930 -95 A H 8.000 -95 A CA 53.710 -95 A HA 4.190 -95 A CB 18.250 -95 A HB 1.410 -96 L N 117.370 -96 L H 7.390 -96 L CA 56.030 -96 L HA 4.040 -96 L CB 41.080 -96 L HB3 1.070 -96 L HB2 1.450 -96 L CG 26.920 -96 L HG 1.510 -96 L CD1 25.760 -96 L HD1 0.490 -96 L CD2 22.390 -96 L HD2 0.590 -97 G N 104.940 -97 G H 7.810 -97 G CA 45.370 -97 G HA3 3.770 -97 G HA2 4.070 -98 G N 107.470 -98 G H 7.740 -98 G CA 45.310 -98 G HA3 4.000 -98 G HA2 4.000 -99 K N 120.930 -99 K H 8.090 -99 K CA 56.000 -99 K HA 4.400 -99 K CB 33.240 -99 K HB3 1.700 -99 K HB2 1.860 -99 K CG 24.420 -99 K HG3 1.410 -99 K HG2 1.410 -99 K CD 28.480 -99 K HD3 1.650 -99 K HD2 1.530 -99 K CE 42.300 -99 K HE3 2.980 -99 K HE2 2.980 -100 E N 127.350 -100 E H 7.980 -100 E HA 4.090 -100 E CB 30.970 -100 E HB3 1.840 -100 E HB2 2.020 -100 E CG 36.450 -100 E HG3 2.160 -100 E HG2 2.160 -100 E CA 58.050 - -S2 -1 0.753526475075 V -2 0.797141545601 D -3 0.892837624347 F -4 0.897756797196 A -5 0.885293973064 F -6 0.869297982062 E -7 0.874009934053 L -8 0.87789381946 R -9 0.880235390956 K -10 0.883752219177 A -11 0.886843777685 Q -12 0.885532255265 D -13 0.86154022633 T -14 0.857628648896 G -15 0.858667781609 K -16 0.865451764584 I -17 0.834697512906 V -18 0.823641932789 M -19 0.837800518263 G -20 0.877932833461 A -21 0.902692619802 R -22 0.911006947621 K -23 0.920336067598 S -24 0.924285033851 I -25 0.921331701907 Q -26 0.91086042481 Y -27 0.884254849081 A -28 0.840652306793 K -29 0.745311570676 M -30 0.72634211765 G -31 0.730088862357 G -32 0.806826875183 A -33 0.832323589889 K -34 0.869071751911 L -35 0.896497473229 I -36 0.914742617294 I -37 0.902137140104 V -38 0.861852105712 A -39 0.831638510852 R -40 0.786447760104 N -41 0.765318379432 A -42 0.775437499876 R -43 0.819493812429 P -44 0.874670047639 D -45 0.894436270055 I -46 0.910019049903 K -47 0.91341107801 E -48 0.9197373973 D -49 0.919902063032 I -50 0.919438454742 E -51 0.912566933439 Y -52 0.905596207836 Y -53 0.891733460663 A -54 0.863418647672 R -55 0.81566370162 L -56 0.749321466532 S -57 0.691107996776 G -58 0.702841904582 I -59 0.75271247387 P -60 0.840905799326 V -61 0.862749931221 Y -62 0.867439466896 E -63 0.858134083499 F -64 0.845377615069 E -65 0.830751048413 G -66 0.816235443992 T -67 0.825047529828 S -68 0.850034038652 V -69 0.877195461781 E -70 0.894056074309 L -71 0.897202611478 G -72 0.892824556934 T -73 0.838950716728 L -74 0.804309845608 L -75 0.780301643231 G -76 0.810201839193 R -77 0.815056175831 P -78 0.805491040646 H -79 0.763468008494 T -80 0.780176882688 V -81 0.81442767923 S -82 0.884164833855 A -83 0.884878473552 L -84 0.88674300198 A -85 0.859681166812 V -86 0.860272745748 V -87 0.845015415266 D -88 0.833307616003 P -89 0.7925431781 G -90 0.75561235909 E -91 0.750442653133 S -92 0.779888031838 R -93 0.810163327691 I -94 0.814104750032 L -95 0.761891365541 A -96 0.683526414164 L -97 0.549116498392 G -98 0.404322254629 G -99 0.299208937173 K -100 0.251729039508 E - -pH -5.60 diff --git a/train_model/shifts/R045_bmr5571.tab b/train_model/shifts/R045_bmr5571.tab deleted file mode 100644 index 65e467d..0000000 --- a/train_model/shifts/R045_bmr5571.tab +++ /dev/null @@ -1,1625 +0,0 @@ -DATA SEQUENCE PKALIVYGSTTGNTEYTAETIARELADAGYEVDSRDAASVEAGGLFEGFDLVLLGCSTWGDDSIELQDDFIPLFDSLEETGAQGRKVACFGCGDSSYEYFCGAVDAIEEKLKNLGAEIVQDGLRIDGDPRAARDDIVGWAHDVRGAI - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -2 P HA 4.340 -2 P HB2 2.130 -2 P HB3 1.230 -2 P HG2 1.590 -2 P HG3 1.110 -2 P HD2 3.170 -2 P HD3 2.550 -2 P C 171.980 -2 P CA 61.520 -2 P CB 32.720 -2 P CG 26.420 -2 P CD 49.420 -3 K H 10.190 -3 K HA 5.500 -3 K HB2 2.050 -3 K HB3 1.810 -3 K HG2 1.550 -3 K HG3 1.500 -3 K HD2 1.570 -3 K HD3 1.520 -3 K HE2 2.690 -3 K HE3 2.690 -3 K C 175.780 -3 K CA 55.720 -3 K CB 36.120 -3 K CG 25.020 -3 K CD 29.220 -3 K CE 41.420 -3 K N 122.380 -4 A H 9.470 -4 A HA 6.040 -4 A HB 1.210 -4 A C 173.780 -4 A CA 49.720 -4 A CB 23.020 -4 A N 126.780 -5 L H 8.150 -5 L HA 4.970 -5 L HB2 0.890 -5 L HB3 -0.850 -5 L HG 1.040 -5 L HD1 0.590 -5 L HD2 0.500 -5 L C 174.580 -5 L CA 52.720 -5 L CB 42.720 -5 L CG 27.220 -5 L CD1 27.120 -5 L CD2 21.220 -5 L N 124.880 -6 I H 9.150 -6 I HA 5.390 -6 I HB 1.890 -6 I HG12 1.520 -6 I HG13 1.040 -6 I HG2 1.100 -6 I HD1 0.740 -6 I C 174.780 -6 I CA 59.720 -6 I CB 40.520 -6 I CG1 27.720 -6 I CG2 18.020 -6 I CD1 14.820 -6 I N 125.880 -7 V H 8.780 -7 V HA 5.570 -7 V HB 1.930 -7 V HG1 0.720 -7 V HG2 0.840 -7 V C 174.880 -7 V CA 60.020 -7 V CB 34.220 -7 V CG1 21.620 -7 V CG2 21.220 -7 V N 125.480 -8 Y H 7.820 -8 Y HA 6.310 -8 Y HB2 2.550 -8 Y HB3 2.550 -8 Y HD1 6.570 -8 Y HE1 6.720 -8 Y C 172.780 -8 Y CA 53.920 -8 Y CG 127.520 -8 Y CD1 133.520 -8 Y CE1 118.120 -8 Y CZ 160.720 -8 Y N 120.680 -9 G H 8.400 -9 G HA2 5.060 -9 G HA3 3.560 -9 G C 172.580 -9 G CA 45.020 -9 G N 110.080 -10 S H 9.250 -10 S HA 5.280 -10 S HB2 3.990 -10 S HB3 3.510 -10 S HG 7.750 -10 S C 174.080 -10 S CA 57.020 -10 S CB 67.220 -10 S N 118.080 -11 T H 11.630 -11 T HA 4.410 -11 T HB 4.340 -11 T HG2 0.930 -11 T C 175.480 -11 T CA 65.520 -11 T CB 69.720 -11 T CG2 22.520 -11 T N 131.480 -12 T H 9.620 -12 T HA 4.890 -12 T HB 4.660 -12 T HG1 8.380 -12 T HG2 1.460 -12 T C 174.880 -12 T CA 60.520 -12 T CG2 23.120 -12 T N 114.280 -13 G H 7.580 -13 G HA2 4.540 -13 G HA3 3.920 -13 G C 177.080 -13 G CA 45.920 -13 G N 110.080 -14 N H 9.810 -14 N HA 4.790 -14 N HB2 3.510 -14 N HB3 3.000 -14 N HD21 8.850 -14 N HD22 6.850 -14 N C 178.980 -14 N CA 57.220 -14 N CB 35.920 -14 N CG 175.320 -14 N N 127.880 -14 N ND2 114.700 -15 T HA 3.820 -15 T HB 4.260 -15 T HG1 6.340 -15 T HG2 1.120 -15 T C 176.380 -15 T CA 68.120 -15 T CB 67.020 -15 T CG2 22.820 -15 T N 127.780 -16 E H 7.260 -16 E HA 2.940 -16 E HB2 1.990 -16 E HB3 1.880 -16 E HG2 1.950 -16 E HG3 1.910 -16 E C 176.280 -16 E CA 59.920 -16 E CB 29.320 -16 E CG 35.520 -16 E N 121.680 -17 Y H 8.190 -17 Y HA 4.100 -17 Y HB2 3.280 -17 Y HB3 3.170 -17 Y HD1 6.870 -17 Y HE1 6.520 -17 Y C 179.180 -17 Y CA 61.420 -17 Y CB 37.620 -17 Y CG 129.420 -17 Y CD1 132.820 -17 Y CE1 118.520 -17 Y CZ 160.420 -17 Y N 121.080 -18 T H 8.040 -18 T HA 3.300 -18 T HB 4.350 -18 T HG1 0.870 -18 T HG2 0.840 -18 T C 174.580 -18 T CA 68.220 -18 T CB 67.720 -18 T CG2 22.020 -18 T N 120.080 -19 A H 8.290 -19 A HA 3.440 -19 A HB 1.240 -19 A C 178.380 -19 A CA 55.520 -19 A CB 19.120 -19 A N 123.780 -20 E H 8.100 -20 E HA 3.860 -20 E HB2 1.960 -20 E HB3 1.830 -20 E HG2 2.240 -20 E HG3 2.080 -20 E C 179.080 -20 E CA 59.120 -20 E CB 29.520 -20 E CG 36.020 -20 E CD 182.820 -20 E N 118.180 -21 T H 7.690 -21 T HA 3.610 -21 T HB 4.060 -21 T HG1 0.340 -21 T HG2 0.990 -21 T C 176.580 -21 T CA 66.820 -21 T CB 68.020 -21 T CG2 21.220 -21 T N 117.980 -22 I H 7.850 -22 I HA 3.100 -22 I HB 1.410 -22 I HG12 1.470 -22 I HG13 0.470 -22 I HG2 0.620 -22 I HD1 -0.270 -22 I C 177.080 -22 I CA 66.220 -22 I CB 38.220 -22 I CG1 29.920 -22 I CG2 17.720 -22 I CD1 13.420 -22 I N 122.480 -23 A H 8.680 -23 A HA 3.610 -23 A HB 1.420 -23 A C 179.380 -23 A CA 55.820 -23 A CB 18.320 -23 A N 120.880 -24 R H 7.630 -24 R HA 3.990 -24 R HB2 1.990 -24 R HB3 1.910 -24 R HG2 1.700 -24 R HG3 1.700 -24 R HD2 3.220 -24 R HD3 3.220 -24 R HE 7.430 -24 R HH11 6.910 -24 R HH12 6.470 -24 R C 178.280 -24 R CA 58.920 -24 R CB 29.820 -24 R CG 27.020 -24 R CD 43.020 -24 R N 116.880 -24 R NE 85.900 -24 R NH1 72.000 -24 R NH2 70.000 -25 E H 7.310 -25 E HA 3.950 -25 E HB2 2.080 -25 E HB3 1.930 -25 E HG2 2.500 -25 E HG3 2.190 -25 E C 179.980 -25 E CA 58.620 -25 E CB 29.520 -25 E CG 37.220 -25 E CD 181.120 -25 E N 117.880 -26 L H 8.130 -26 L HA 3.690 -26 L HB2 1.620 -26 L HB3 0.790 -26 L HG 1.420 -26 L HD1 0.380 -26 L HD2 0.090 -26 L C 179.480 -26 L CA 58.020 -26 L CB 40.620 -26 L CG 27.220 -26 L CD1 25.520 -26 L CD2 22.720 -26 L N 118.380 -27 A H 8.630 -27 A HA 4.710 -27 A HB 1.540 -27 A C 182.480 -27 A CA 54.720 -27 A CB 17.920 -27 A N 124.580 -28 D H 8.300 -28 D HA 4.500 -28 D HB2 2.830 -28 D HB3 2.680 -28 D C 177.180 -28 D CA 56.820 -28 D CB 40.620 -28 D CG 181.120 -28 D N 120.580 -29 A H 7.350 -29 A HA 4.550 -29 A HB 1.520 -29 A C 177.380 -29 A CA 51.620 -29 A N 119.880 -30 G H 7.960 -30 G HA2 4.370 -30 G HA3 3.800 -30 G C 175.380 -30 G CA 45.320 -30 G N 105.780 -31 Y H 8.170 -31 Y HA 4.430 -31 Y HB2 2.620 -31 Y HB3 2.430 -31 Y HD1 6.890 -31 Y HE1 6.600 -31 Y C 176.480 -31 Y CA 58.620 -31 Y CB 38.320 -31 Y CG 131.620 -31 Y CD1 132.420 -31 Y CE1 117.820 -31 Y N 120.580 -32 E H 8.450 -32 E HA 4.580 -32 E HB2 2.150 -32 E HB3 2.080 -32 E HG2 2.370 -32 E HG3 2.270 -32 E C 175.780 -32 E CA 56.320 -32 E CB 30.320 -32 E CG 36.320 -32 E CD 183.520 -32 E N 122.080 -33 V H 8.800 -33 V HA 4.960 -33 V HB 1.990 -33 V HG1 0.910 -33 V HG2 0.850 -33 V C 174.280 -33 V CA 61.620 -33 V CB 34.220 -33 V CG1 22.320 -33 V CG2 21.920 -33 V N 126.580 -34 D H 8.900 -34 D HA 4.930 -34 D HB2 3.000 -34 D HB3 2.710 -34 D C 174.080 -34 D CA 52.720 -34 D CB 43.120 -34 D CG 180.120 -34 D N 130.780 -35 S H 8.330 -35 S HA 5.640 -35 S HB2 3.800 -35 S HB3 3.530 -35 S C 175.080 -35 S CA 56.420 -35 S CB 64.320 -35 S N 119.280 -36 R H 9.540 -36 R HA 4.720 -36 R HB2 1.510 -36 R HB3 1.350 -36 R HG2 1.590 -36 R HG3 1.420 -36 R HD2 3.240 -36 R HD3 2.700 -36 R HE 7.810 -36 R C 173.080 -36 R CA 54.220 -36 R CB 34.620 -36 R CG 26.520 -36 R CD 44.220 -36 R CZ 160.020 -36 R N 124.980 -36 R NE 85.700 -36 R NH1 72.500 -37 D H 8.200 -37 D HA 3.450 -37 D HB2 2.550 -37 D HB3 2.520 -37 D C 175.780 -37 D CA 52.820 -37 D CB 41.420 -37 D CG 179.220 -37 D N 122.280 -38 A H 9.360 -38 A HA 3.620 -38 A HB 0.960 -38 A C 177.980 -38 A CA 54.520 -38 A CB 18.620 -38 A N 130.980 -39 A H 8.930 -39 A HA 4.220 -39 A HB 1.290 -39 A C 178.680 -39 A CA 54.120 -39 A CB 18.820 -39 A N 118.380 -40 S H 8.110 -40 S HA 4.610 -40 S HB2 4.040 -40 S HB3 3.930 -40 S C 174.780 -40 S CA 58.120 -40 S CB 65.120 -40 S N 110.680 -41 V H 6.970 -41 V HA 4.620 -41 V HB 2.130 -41 V HG1 0.780 -41 V HG2 0.740 -41 V C 174.980 -41 V CA 59.820 -41 V CB 33.820 -41 V CG1 22.420 -41 V CG2 19.220 -41 V N 114.080 -42 E H 8.220 -42 E HA 4.460 -42 E HB2 2.000 -42 E HB3 1.850 -42 E HG2 2.220 -42 E HG3 2.220 -42 E C 176.480 -42 E CA 54.420 -42 E CB 31.320 -42 E CG 36.420 -42 E N 121.880 -43 A H 8.600 -43 A HA 3.540 -43 A HB 1.200 -43 A C 179.180 -43 A CA 55.420 -43 A N 124.480 -44 G H 8.290 -44 G HA2 3.670 -44 G HA3 3.530 -44 G C 176.480 -44 G CA 47.920 -44 G N 102.880 -45 G H 8.960 -45 G HA2 3.980 -45 G HA3 3.820 -45 G C 176.480 -45 G CA 46.520 -45 G N 116.780 -46 L H 7.550 -46 L HA 4.070 -46 L HB2 1.930 -46 L HB3 1.100 -46 L HG 1.630 -46 L HD1 0.770 -46 L HD2 1.030 -46 L C 176.780 -46 L CA 58.220 -46 L CB 42.220 -46 L CG 27.120 -46 L CD1 27.420 -46 L CD2 22.120 -46 L N 120.880 -47 F H 8.530 -47 F HA 4.880 -47 F HB2 3.330 -47 F HB3 3.140 -47 F HD1 6.730 -47 F HE1 6.990 -47 F HZ 6.950 -47 F C 176.380 -47 F CA 54.220 -47 F CB 36.720 -47 F CG 140.920 -47 F CD1 130.120 -47 F CE1 131.220 -47 F CZ 128.020 -47 F N 110.280 -48 E H 7.580 -48 E HA 4.070 -48 E HB2 2.080 -48 E HB3 2.040 -48 E HG2 2.350 -48 E HG3 2.280 -48 E C 177.780 -48 E CA 58.220 -48 E CG 36.020 -48 E CD 183.220 -48 E N 118.180 -49 G H 8.470 -49 G HA2 3.930 -49 G HA3 3.600 -49 G C 174.180 -49 G CA 45.120 -49 G N 109.480 -50 F H 7.590 -50 F HA 4.460 -50 F HB2 2.980 -50 F HB3 2.800 -50 F HD1 7.010 -50 F HE1 7.540 -50 F HZ 7.440 -50 F C 175.180 -50 F CA 59.720 -50 F CB 40.420 -50 F CG 140.320 -50 F CD1 132.920 -50 F CE1 132.120 -50 F CZ 130.820 -50 F N 116.880 -51 D H 8.690 -51 D HA 4.640 -51 D HB2 2.890 -51 D HB3 2.680 -51 D C 175.180 -51 D CA 56.720 -51 D CB 43.020 -51 D CG 179.820 -51 D N 121.180 -52 L H 7.770 -52 L HA 4.910 -52 L HB2 1.500 -52 L HB3 1.480 -52 L HG 1.260 -52 L HD1 0.570 -52 L HD2 0.680 -52 L C 173.780 -52 L CA 53.920 -52 L CB 46.220 -52 L CG 27.720 -52 L CD1 25.820 -52 L CD2 21.720 -52 L N 118.980 -53 V H 8.580 -53 V HA 4.820 -53 V HB 1.490 -53 V HG1 0.460 -53 V HG2 -0.070 -53 V C 173.480 -53 V CA 60.720 -53 V CB 34.520 -53 V CG1 20.720 -53 V CG2 20.020 -53 V N 126.780 -54 L H 9.470 -54 L HA 5.970 -54 L HB2 2.140 -54 L HB3 1.520 -54 L HG 1.550 -54 L HD1 0.790 -54 L HD2 0.990 -54 L C 175.380 -54 L CA 52.520 -54 L CB 44.620 -54 L CG 27.720 -54 L CD1 27.420 -54 L CD2 24.320 -54 L N 125.580 -55 L H 8.310 -55 L HA 5.500 -55 L HB2 2.060 -55 L HB3 1.500 -55 L HG 1.660 -55 L HD1 1.060 -55 L HD2 1.020 -55 L C 174.480 -55 L CA 52.820 -55 L CG 27.320 -55 L CD1 26.920 -55 L CD2 24.320 -55 L N 121.080 -56 G H 8.920 -56 G HA2 4.330 -56 G HA3 1.550 -56 G C 172.880 -56 G CA 42.720 -56 G N 109.980 -57 C H 7.940 -57 C HA 4.950 -57 C HB2 2.040 -57 C HB3 1.640 -57 C HG 2.770 -57 C C 172.880 -57 C CA 59.120 -57 C CB 30.420 -57 C N 119.580 -58 S H 7.490 -58 S HA 5.060 -58 S HB2 4.460 -58 S HB3 4.000 -58 S HG 8.520 -58 S C 173.980 -58 S CA 56.420 -58 S CB 64.020 -58 S N 119.380 -59 T H 6.020 -59 T HA 4.390 -59 T HB 3.250 -59 T HG1 6.160 -59 T HG2 1.300 -59 T C 170.980 -59 T CA 63.520 -59 T CB 70.520 -59 T CG2 22.820 -59 T N 111.080 -60 W H 8.600 -60 W HB2 3.220 -60 W HB3 2.030 -60 W HD1 6.280 -60 W HE1 10.630 -60 W HE3 7.040 -60 W HZ2 8.200 -60 W HZ3 7.160 -60 W HH2 7.230 -60 W C 174.480 -60 W CA 56.420 -60 W CG 112.120 -60 W CD1 125.320 -60 W CD2 128.520 -60 W CE2 138.620 -60 W CE3 119.420 -60 W CZ2 115.020 -60 W CZ3 122.220 -60 W CH2 124.020 -60 W N 129.880 -60 W NE1 128.400 -61 G H 8.510 -61 G HA2 5.010 -61 G HA3 3.740 -61 G C 174.580 -61 G CA 45.420 -61 G N 111.180 -62 D H 8.830 -62 D HA 4.960 -62 D HB2 2.980 -62 D HB3 2.790 -62 D C 175.980 -62 D CA 55.920 -62 D CB 40.820 -62 D CG 179.920 -62 D N 123.580 -63 D H 9.220 -63 D HA 4.760 -63 D HB2 2.870 -63 D HB3 2.790 -63 D C 175.080 -63 D CA 55.020 -63 D CB 40.920 -63 D N 122.780 -64 S H 7.800 -64 S HA 4.560 -64 S HB2 3.930 -64 S HB3 3.830 -64 S C 172.880 -64 S CA 57.320 -64 S CB 64.320 -64 S N 111.080 -65 I H 8.210 -65 I HA 4.140 -65 I HB 1.590 -65 I HG12 1.280 -65 I HG13 0.840 -65 I HG2 0.610 -65 I HD1 0.550 -65 I C 175.380 -65 I CA 61.920 -65 I CB 38.320 -65 I CG1 28.520 -65 I CG2 16.720 -65 I CD1 13.120 -65 I N 118.780 -66 E H 7.610 -66 E HA 4.570 -66 E HB2 1.910 -66 E HB3 1.330 -66 E HG2 2.350 -66 E HG3 2.230 -66 E C 175.180 -66 E CA 53.720 -66 E CB 32.420 -66 E CG 36.220 -66 E CD 183.120 -66 E N 125.080 -67 L H 8.760 -67 L HA 3.970 -67 L HB2 1.540 -67 L HB3 1.440 -67 L HG 1.430 -67 L HD1 0.380 -67 L HD2 0.270 -67 L C 174.780 -67 L CA 55.220 -67 L CB 42.020 -67 L CG 29.320 -67 L CD1 24.520 -67 L CD2 24.220 -67 L N 123.880 -68 Q H 6.000 -68 Q HA 3.380 -68 Q HB2 2.440 -68 Q HB3 2.000 -68 Q HG2 2.370 -68 Q HG3 2.230 -68 Q HE21 7.550 -68 Q HE22 6.770 -68 Q C 177.480 -68 Q CA 58.920 -68 Q CB 27.420 -68 Q CG 33.320 -68 Q CD 178.920 -68 Q N 119.680 -68 Q NE2 108.900 -69 D H 7.640 -69 D HA 3.940 -69 D HB2 2.410 -69 D HB3 2.230 -69 D C 177.980 -69 D CA 58.520 -69 D CB 41.520 -69 D CG 179.220 -69 D N 120.780 -70 D H 7.570 -70 D HA 4.400 -70 D HB2 3.190 -70 D HB3 2.400 -70 D C 175.880 -70 D CA 56.520 -70 D CB 41.420 -70 D CG 179.720 -70 D N 113.080 -71 F H 7.990 -71 F HA 3.880 -71 F HB2 3.320 -71 F HB3 2.900 -71 F HD1 7.060 -71 F HE1 7.110 -71 F HZ 7.110 -71 F C 176.380 -71 F CA 58.720 -71 F CB 43.620 -71 F CG 141.620 -71 F CD1 132.820 -71 F CE1 130.220 -71 F CZ 128.820 -71 F N 120.080 -72 I H 7.160 -72 I HA 3.670 -72 I HB 1.930 -72 I HG12 1.680 -72 I HG13 0.900 -72 I HG2 0.930 -72 I HD1 0.910 -72 I C 173.880 -72 I CA 68.720 -72 I CB 36.420 -72 I CG1 30.820 -72 I CG2 17.120 -72 I CD1 13.620 -72 I N 117.980 -73 P HA 4.360 -73 P HB2 2.280 -73 P HB3 1.750 -73 P HG2 2.070 -73 P HG3 1.920 -73 P HD2 3.620 -73 P HD3 3.530 -73 P C 179.380 -73 P CA 65.920 -73 P CB 30.820 -73 P CG 28.420 -73 P CD 49.520 -73 P N 133.880 -74 L H 6.850 -74 L HA 3.780 -74 L HB2 1.200 -74 L HB3 1.100 -74 L HG 1.020 -74 L HD1 0.240 -74 L HD2 0.510 -74 L C 177.680 -74 L CA 57.420 -74 L CB 40.520 -74 L CG 27.120 -74 L CD1 26.320 -74 L CD2 23.320 -74 L N 118.280 -75 F H 8.260 -75 F HA 3.930 -75 F HB2 3.430 -75 F HB3 3.010 -75 F HD1 7.250 -75 F HD2 7.310 -75 F HZ 7.360 -75 F C 179.280 -75 F CA 62.120 -75 F CB 40.220 -75 F CG 138.320 -75 F CD1 132.220 -75 F CD2 131.620 -75 F CZ 130.320 -75 F N 118.780 -76 D H 8.950 -76 D HA 4.310 -76 D HB2 2.720 -76 D HB3 2.720 -76 D C 176.780 -76 D CA 57.020 -76 D CB 40.320 -76 D CG 178.120 -76 D N 120.280 -77 S H 7.380 -77 S HA 4.860 -77 S HB2 4.000 -77 S HB3 3.530 -77 S C 175.880 -77 S CA 57.320 -77 S CB 63.720 -77 S N 113.180 -78 L H 7.090 -78 L HA 3.850 -78 L HB2 1.630 -78 L HB3 1.200 -78 L HG 2.040 -78 L HD1 0.810 -78 L HD2 0.850 -78 L C 178.780 -78 L CA 57.420 -78 L CB 42.820 -78 L CG 26.820 -78 L CD1 24.620 -78 L CD2 24.620 -78 L N 122.780 -79 E H 10.270 -79 E HA 4.010 -79 E HB2 2.090 -79 E HB3 2.020 -79 E HG2 2.430 -79 E HG3 2.320 -79 E C 177.080 -79 E CA 59.920 -79 E CB 29.220 -79 E CG 36.920 -79 E CD 183.720 -79 E N 120.580 -80 E H 8.060 -80 E HA 4.530 -80 E HB2 2.290 -80 E HB3 1.840 -80 E HG2 2.220 -80 E HG3 2.220 -80 E C 178.280 -80 E CA 56.420 -80 E CB 30.220 -80 E CG 36.120 -80 E CD 184.020 -80 E N 116.880 -81 T H 7.290 -81 T HA 4.250 -81 T HB 2.530 -81 T HG1 4.400 -81 T HG2 1.030 -81 T C 175.180 -81 T CA 63.720 -81 T CG2 22.720 -81 T N 109.280 -82 G H 8.060 -82 G HA2 4.260 -82 G HA3 3.900 -82 G C 175.580 -82 G CA 46.420 -82 G N 108.680 -83 A H 8.360 -83 A HA 4.000 -83 A HB 1.370 -83 A C 177.080 -83 A CA 54.120 -83 A CB 19.120 -83 A N 122.080 -84 Q H 8.060 -84 Q HA 3.690 -84 Q HB2 2.180 -84 Q HB3 2.060 -84 Q HG2 2.540 -84 Q HG3 2.430 -84 Q HE21 7.570 -84 Q HE22 6.920 -84 Q C 177.780 -84 Q CA 58.820 -84 Q CG 33.920 -84 Q CD 180.520 -84 Q N 117.280 -84 Q NE2 111.300 -85 G H 8.460 -85 G HA2 4.160 -85 G HA3 3.800 -85 G C 172.780 -85 G CA 45.720 -85 G N 114.680 -86 R H 8.060 -86 R HA 4.400 -86 R HB2 1.910 -86 R HB3 1.790 -86 R HG2 1.850 -86 R HG3 1.510 -86 R HD2 3.630 -86 R HD3 3.160 -86 R HE 6.780 -86 R C 175.080 -86 R CA 53.620 -86 R CB 30.920 -86 R CG 26.020 -86 R CD 41.720 -86 R CZ 160.320 -86 R N 122.880 -86 R NE 83.200 -86 R NH1 72.800 -87 K H 8.620 -87 K HA 5.000 -87 K HB2 2.390 -87 K HB3 1.530 -87 K HG2 1.730 -87 K HG3 1.450 -87 K HD2 1.750 -87 K HD3 1.730 -87 K HE2 3.130 -87 K HE3 3.130 -87 K C 175.580 -87 K CA 56.820 -87 K CB 31.920 -87 K CG 26.120 -87 K CD 29.520 -87 K CE 42.420 -87 K N 126.280 -88 V H 8.760 -88 V HA 6.050 -88 V HB 1.830 -88 V HG1 0.760 -88 V HG2 0.790 -88 V C 174.780 -88 V CA 58.220 -88 V CB 36.720 -88 V CG1 21.820 -88 V CG2 21.820 -88 V N 119.980 -89 A H 8.560 -89 A HA 4.970 -89 A HB 1.550 -89 A C 176.280 -89 A CA 52.520 -89 A CB 23.320 -89 A N 121.280 -90 C H 10.080 -90 C HA 6.050 -90 C HB2 2.910 -90 C HB3 2.870 -90 C HG 1.480 -90 C C 172.180 -90 C CA 57.620 -90 C CB 32.420 -90 C N 118.180 -91 F H 8.850 -91 F HA 5.550 -91 F HB2 2.410 -91 F HB3 2.310 -91 F HD1 6.770 -91 F HE1 7.070 -91 F HZ 6.850 -91 F C 173.880 -91 F CA 54.620 -91 F CG 139.820 -91 F CD1 132.720 -91 F CE1 130.420 -91 F CZ 128.220 -91 F N 114.480 -92 G H 8.390 -92 G HA2 3.880 -92 G HA3 3.570 -92 G C 170.180 -92 G CA 46.720 -92 G N 102.580 -93 C H 5.660 -93 C HA 5.110 -93 C HB2 3.930 -93 C HB3 2.600 -93 C HG 1.420 -93 C C 175.180 -93 C CA 58.820 -93 C N 114.480 -94 G H 8.930 -94 G HA2 5.230 -94 G HA3 4.410 -94 G C 173.680 -94 G CA 46.420 -94 G N 112.780 -95 D H 9.550 -95 D HA 5.670 -95 D HB2 3.030 -95 D HB3 3.030 -95 D C 176.280 -95 D CA 53.920 -95 D CB 44.020 -95 D CG 180.020 -95 D N 124.580 -96 S H 9.270 -96 S HA 3.830 -96 S HB2 3.720 -96 S HB3 2.680 -96 S C 174.780 -96 S CA 60.320 -96 S CB 61.520 -96 S N 123.880 -97 S H 9.150 -97 S HA 4.160 -97 S HB2 3.620 -97 S HB3 3.520 -97 S C 174.880 -97 S CA 60.520 -97 S CB 62.820 -97 S N 119.180 -98 Y H 7.690 -98 Y HA 4.060 -98 Y HB2 3.060 -98 Y HB3 2.610 -98 Y HD1 6.980 -98 Y HE1 6.000 -98 Y C 174.980 -98 Y CA 58.420 -98 Y CB 38.220 -98 Y CG 130.520 -98 Y CD1 133.520 -98 Y CE1 116.220 -98 Y N 121.480 -99 E H 8.410 -99 E HA 3.780 -99 E HB2 1.810 -99 E HB3 1.520 -99 E HG2 1.880 -99 E HG3 1.670 -99 E C 177.180 -99 E CA 58.820 -99 E CB 29.620 -99 E CG 35.320 -99 E CD 183.020 -99 E N 120.380 -100 Y H 8.490 -100 Y HA 4.860 -100 Y HB2 3.240 -100 Y HB3 2.920 -100 Y HD1 7.210 -100 Y HE1 6.810 -100 Y C 178.180 -100 Y CA 55.520 -100 Y CB 36.120 -100 Y CG 131.520 -100 Y CD1 133.620 -100 Y CE1 118.120 -100 Y CZ 161.620 -100 Y N 117.480 -101 F H 8.440 -101 F HA 4.970 -101 F HB2 3.290 -101 F HB3 2.910 -101 F HD1 7.160 -101 F HE1 7.210 -101 F HZ 6.920 -101 F C 176.280 -101 F CA 57.220 -101 F CB 38.420 -101 F CG 138.520 -101 F CD1 132.120 -101 F CE1 131.320 -101 F CZ 130.120 -101 F N 128.080 -102 C H 9.760 -102 C HA 3.640 -102 C HB2 2.580 -102 C HB3 1.760 -102 C HG 0.340 -102 C C 175.580 -102 C CA 62.420 -102 C N 122.880 -103 G H 7.330 -103 G HA2 4.030 -103 G HA3 3.370 -103 G C 174.680 -103 G CA 47.520 -103 G N 102.480 -104 A H 8.810 -104 A HA 3.640 -104 A HB 0.960 -104 A C 178.780 -104 A CA 55.320 -104 A CB 20.620 -104 A N 122.280 -105 V H 7.160 -105 V HA 3.180 -105 V HB 1.930 -105 V HG1 0.620 -105 V HG2 0.570 -105 V C 177.280 -105 V CA 66.720 -105 V CB 31.320 -105 V CG1 21.620 -105 V CG2 21.020 -105 V N 115.380 -106 D H 6.810 -106 D HA 4.210 -106 D HB2 2.800 -106 D HB3 2.750 -106 D C 178.180 -106 D CA 57.520 -106 D CB 40.220 -106 D CG 179.520 -106 D N 116.580 -107 A H 7.640 -107 A HA 4.160 -107 A HB 1.310 -107 A C 181.080 -107 A CA 55.120 -107 A CB 17.820 -107 A N 120.680 -108 I H 8.230 -108 I HA 3.840 -108 I HB 1.810 -108 I HG12 2.010 -108 I HG13 0.850 -108 I HG2 1.060 -108 I HD1 0.330 -108 I C 177.480 -108 I CA 66.620 -108 I CB 38.820 -108 I CG1 30.520 -108 I CG2 19.920 -108 I CD1 14.820 -108 I N 119.780 -109 E H 8.610 -109 E HA 3.810 -109 E HB2 2.280 -109 E HB3 1.910 -109 E HG2 2.780 -109 E HG3 2.170 -109 E C 178.580 -109 E CA 61.420 -109 E CB 30.420 -109 E CG 39.020 -109 E CD 182.320 -109 E N 119.180 -110 E H 8.160 -110 E HA 4.000 -110 E HB2 2.200 -110 E HB3 2.110 -110 E HG2 2.310 -110 E HG3 2.310 -110 E C 178.480 -110 E CA 59.620 -110 E CB 29.620 -110 E CG 35.820 -110 E CD 183.720 -110 E N 117.080 -111 K H 7.700 -111 K HA 4.130 -111 K HB2 1.910 -111 K HB3 1.810 -111 K HG2 1.440 -111 K HG3 1.150 -111 K HD2 1.120 -111 K HD3 0.890 -111 K HE2 2.680 -111 K HE3 2.480 -111 K HZ 7.460 -111 K C 178.780 -111 K CA 60.420 -111 K CB 32.420 -111 K CG 26.420 -111 K CD 29.520 -111 K CE 42.320 -111 K N 119.380 -111 K NZ 32.800 -112 L H 8.520 -112 L HA 3.820 -112 L HB2 2.130 -112 L HB3 1.180 -112 L HG 1.900 -112 L HD1 0.810 -112 L HD2 0.850 -112 L C 179.280 -112 L CA 58.320 -112 L CB 41.620 -112 L CG 26.820 -112 L CD1 27.920 -112 L CD2 22.820 -112 L N 117.380 -113 K H 8.500 -113 K HA 4.090 -113 K HB2 1.980 -113 K HB3 1.980 -113 K HG2 1.730 -113 K HG3 1.500 -113 K HD2 1.730 -113 K HD3 1.730 -113 K HE2 2.930 -113 K HE3 2.930 -113 K HZ 7.710 -113 K C 181.280 -113 K CA 60.220 -113 K CB 32.120 -113 K CG 25.820 -113 K CD 29.520 -113 K CE 41.920 -113 K N 119.880 -113 K NZ 32.700 -114 N H 8.020 -114 N HA 4.550 -114 N HB2 3.060 -114 N HB3 2.910 -114 N HD21 7.600 -114 N HD22 7.080 -114 N C 176.880 -114 N CA 55.920 -114 N CB 38.220 -114 N CG 176.320 -114 N N 120.080 -114 N ND2 112.300 -115 L H 7.800 -115 L HA 4.390 -115 L HB2 1.810 -115 L HB3 1.710 -115 L HG 1.990 -115 L HD1 0.640 -115 L HD2 0.880 -115 L C 176.780 -115 L CA 54.920 -115 L CG 26.220 -115 L CD1 26.520 -115 L CD2 23.220 -115 L N 118.880 -116 G H 7.770 -116 G HA2 4.300 -116 G HA3 3.920 -116 G C 176.680 -116 G CA 45.920 -116 G N 104.780 -117 A H 8.120 -117 A HA 4.740 -117 A HB 1.310 -117 A C 175.480 -117 A CA 52.720 -117 A CB 20.920 -117 A N 125.880 -118 E H 8.810 -118 E HA 4.460 -118 E HB2 1.900 -118 E HB3 1.730 -118 E HG2 2.120 -118 E HG3 1.940 -118 E C 174.280 -118 E CA 54.820 -118 E CB 30.220 -118 E CG 35.720 -118 E CD 183.020 -118 E N 122.280 -119 I H 8.360 -119 I HA 4.740 -119 I HB 1.950 -119 I HG12 1.420 -119 I HG13 1.250 -119 I HG2 1.020 -119 I HD1 0.850 -119 I C 179.480 -119 I CA 59.920 -119 I CB 35.520 -119 I CG1 27.920 -119 I CG2 18.520 -119 I CD1 12.180 -119 I N 126.680 -120 V H 8.830 -120 V HA 4.110 -120 V HB 2.160 -120 V HG1 1.020 -120 V HG2 0.790 -120 V C 175.380 -120 V CA 63.820 -120 V CB 32.320 -120 V CG1 22.720 -120 V CG2 19.420 -120 V N 123.680 -121 Q H 7.250 -121 Q HA 4.460 -121 Q HB2 1.740 -121 Q HB3 1.740 -121 Q HG2 2.310 -121 Q HG3 1.830 -121 Q HE21 6.430 -121 Q HE22 6.150 -121 Q C 173.080 -121 Q CA 54.420 -121 Q CB 32.620 -121 Q CG 33.020 -121 Q CD 178.320 -121 Q N 116.480 -121 Q NE2 108.300 -122 D H 8.550 -122 D HA 4.550 -122 D HB2 2.850 -122 D HB3 2.700 -122 D C 177.080 -122 D CA 55.920 -122 D CG 179.920 -122 D N 123.080 -123 G H 8.840 -123 G HA2 4.820 -123 G HA3 3.330 -123 G C 173.680 -123 G CA 47.120 -123 G N 112.180 -124 L H 7.770 -124 L HA 4.000 -124 L HB2 0.460 -124 L HB3 -1.280 -124 L HG 1.010 -124 L HD1 0.290 -124 L HD2 0.560 -124 L C 174.180 -124 L CA 54.320 -124 L CB 39.520 -124 L CG 26.520 -124 L CD1 27.120 -124 L CD2 21.720 -124 L N 127.080 -125 R H 8.390 -125 R HA 4.590 -125 R HB2 1.620 -125 R HB3 1.410 -125 R HG2 1.390 -125 R HG3 0.840 -125 R HD2 3.150 -125 R HD3 2.770 -125 R HE 7.280 -125 R C 174.780 -125 R CA 54.820 -125 R CB 31.520 -125 R CG 28.720 -125 R CD 43.220 -125 R CZ 159.720 -125 R N 128.380 -125 R NE 85.500 -125 R NH1 72.500 -125 R NH2 71.200 -126 I H 8.110 -126 I HA 4.210 -126 I HB 2.160 -126 I HG12 1.260 -126 I HG13 1.130 -126 I HG2 0.750 -126 I HD1 0.750 -126 I C 173.780 -126 I CA 59.520 -126 I CB 38.820 -126 I CG1 27.120 -126 I CG2 17.120 -126 I CD1 12.820 -126 I N 124.780 -127 D H 8.970 -127 D HA 5.110 -127 D HB2 2.970 -127 D HB3 2.580 -127 D C 176.580 -127 D CA 51.920 -127 D CG 180.620 -127 D N 128.180 -128 G H 8.210 -128 G HA2 4.110 -128 G HA3 3.930 -128 G C 173.980 -128 G CA 45.320 -128 G N 113.180 -129 D H 8.550 -129 D HA 4.970 -129 D HB2 2.840 -129 D HB3 2.670 -129 D C 177.180 -129 D CA 51.920 -129 D CB 41.620 -129 D CG 180.020 -129 D N 122.980 -130 P HA 4.210 -130 P HB2 2.150 -130 P HB3 2.100 -130 P HG2 2.400 -130 P HG3 1.750 -130 P HD2 4.140 -130 P HD3 3.780 -130 P C 177.580 -130 P CA 64.620 -130 P CB 32.720 -130 P CG 27.520 -130 P CD 50.520 -130 P N 142.880 -131 R H 8.080 -131 R HA 3.900 -131 R HB2 1.650 -131 R HB3 1.500 -131 R HG2 0.810 -131 R HG3 0.650 -131 R HD2 3.050 -131 R HD3 2.870 -131 R HE 7.160 -131 R HH11 6.470 -131 R C 179.380 -131 R CA 58.720 -131 R CB 28.520 -131 R CG 27.520 -131 R CD 42.720 -131 R CZ 159.520 -131 R N 119.180 -131 R NE 86.000 -131 R NH1 71.300 -131 R NH2 70.300 -132 A H 7.220 -132 A HA 4.400 -132 A HB 1.510 -132 A C 176.880 -132 A CA 52.620 -132 A CB 18.420 -132 A N 120.280 -133 A H 7.480 -133 A HA 4.950 -133 A HB 1.520 -133 A C 177.480 -133 A CA 50.720 -133 A CB 19.620 -133 A N 122.580 -134 R H 7.230 -134 R HA 3.870 -134 R HB2 2.100 -134 R HB3 1.830 -134 R HG2 1.740 -134 R HG3 1.670 -134 R HD2 3.290 -134 R HD3 3.240 -134 R HE 7.260 -134 R HH11 6.950 -134 R HH12 6.560 -134 R C 177.780 -134 R CA 61.320 -134 R CB 30.220 -134 R CG 28.020 -134 R CD 43.220 -134 R CZ 159.720 -134 R N 120.980 -134 R NE 84.700 -134 R NH1 72.300 -134 R NH2 70.300 -135 D H 8.770 -135 D HA 4.360 -135 D HB2 2.650 -135 D HB3 2.610 -135 D C 179.380 -135 D CA 57.920 -135 D CB 39.720 -135 D CG 179.620 -135 D N 116.280 -136 D H 7.710 -136 D HA 4.500 -136 D HB2 2.970 -136 D HB3 2.620 -136 D C 178.980 -136 D CA 57.020 -136 D CB 40.020 -136 D CG 178.920 -136 D N 121.380 -137 I H 7.940 -137 I HA 3.600 -137 I HB 1.980 -137 I HG12 1.970 -137 I HG13 1.970 -137 I HG2 0.700 -137 I HD1 1.010 -137 I C 177.480 -137 I CA 65.620 -137 I CB 38.720 -137 I CG1 28.020 -137 I CG2 19.320 -137 I CD1 14.920 -137 I N 121.480 -138 V H 8.440 -138 V HA 3.330 -138 V HB 2.050 -138 V HG1 0.940 -138 V HG2 0.780 -138 V C 178.480 -138 V CA 67.120 -138 V CG1 22.420 -138 V CG2 21.320 -138 V N 118.280 -139 G H 8.130 -139 G HA2 3.940 -139 G HA3 3.780 -139 G C 175.680 -139 G CA 47.320 -139 G N 106.880 -140 W H 7.980 -140 W HA 4.330 -140 W HB2 3.430 -140 W HB3 3.380 -140 W HD1 7.490 -140 W HE1 10.500 -140 W HE3 7.030 -140 W HZ2 7.590 -140 W HZ3 6.580 -140 W HH2 6.800 -140 W C 178.280 -140 W CA 62.220 -140 W CB 29.720 -140 W CG 112.420 -140 W CD1 128.220 -140 W CD2 131.320 -140 W CE2 138.920 -140 W CE3 119.120 -140 W CZ2 116.120 -140 W CZ3 120.920 -140 W CH2 123.620 -140 W N 123.980 -140 W NE1 129.400 -141 A H 8.560 -141 A HA 3.640 -141 A HB 1.390 -141 A C 178.780 -141 A CA 54.820 -141 A CB 18.420 -141 A N 120.080 -142 H H 8.180 -142 H HA 4.060 -142 H HB2 3.410 -142 H HB3 3.340 -142 H HD2 7.090 -142 H HE1 8.320 -142 H C 177.680 -142 H CA 59.420 -142 H CB 28.920 -142 H CG 131.920 -142 H CD2 119.720 -142 H CE1 134.120 -142 H N 116.280 -142 H ND1 177.700 -142 H NE2 170.400 -143 D H 8.050 -143 D HA 4.330 -143 D HB2 2.700 -143 D HB3 2.580 -143 D C 179.080 -143 D CA 57.220 -143 D CB 39.320 -143 D CG 179.120 -143 D N 122.580 -144 V H 8.080 -144 V HA 3.210 -144 V HB 1.320 -144 V HG1 -0.230 -144 V HG2 0.370 -144 V C 176.780 -144 V CA 65.920 -144 V CB 31.020 -144 V CG1 22.020 -144 V CG2 20.920 -144 V N 121.380 -145 R H 7.320 -145 R HA 3.880 -145 R HB2 1.840 -145 R HB3 1.630 -145 R HG2 1.640 -145 R HG3 1.550 -145 R HD2 3.040 -145 R HD3 2.720 -145 R HE 8.070 -145 R C 178.280 -145 R CA 58.220 -145 R CG 27.220 -145 R CD 43.920 -145 R N 115.680 -145 R NE 84.400 -146 G H 7.570 -146 G HA2 4.140 -146 G HA3 3.800 -146 G C 173.980 -146 G CA 45.620 -146 G N 105.980 -147 A H 7.570 -147 A HA 4.380 -147 A HB 1.420 -147 A C 176.680 -147 A CA 52.520 -147 A CB 19.720 -147 A N 122.680 -148 I H 6.970 -148 I HA 4.090 -148 I HB 1.990 -148 I HG12 1.420 -148 I HG13 1.330 -148 I HG2 0.910 -148 I HD1 0.850 -148 I CG1 26.720 -148 I CG2 18.620 -148 I CD1 13.920 - -S2 -11 0.923510501534 T -38 0.883838733418 A -44 0.883422772858 G -54 0.952178560021 L -62 0.833673866019 D -69 0.947030499932 D -79 0.895053130278 E -96 0.876500263408 S -109 0.927731253431 E -132 0.782636253735 A -135 0.920151392392 D - -pH -7.00 diff --git a/train_model/shifts/R046_bmr5623.tab b/train_model/shifts/R046_bmr5623.tab deleted file mode 100644 index 054eeb0..0000000 --- a/train_model/shifts/R046_bmr5623.tab +++ /dev/null @@ -1,1431 +0,0 @@ -DATA SEQUENCE GQTVTTPLSLTLGHWKDVERIAHNQSVDVKKRRWVTFCSAEWPTFNVGWPRDGTFNRDLITQVKIKVFSPGPHGHPDQVPYIVTWEALAFDPPWVKPFVHPKPPPPLPPSAPSLPLEPPRSTPPRSSLY - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -2 G H 8.720 -2 G N 110.860 -2 G CA 45.130 -2 G HA2 4.040 -2 G C 174.640 -3 Q H 8.360 -3 Q N 120.320 -3 Q CA 55.730 -3 Q HA 4.490 -3 Q C 176.440 -3 Q CB 29.660 -3 Q HB2 2.130 -3 Q HB3 2.030 -3 Q CG 33.660 -3 Q HG2 2.410 -3 Q NE2 112.510 -3 Q HE21 7.590 -3 Q HE22 6.890 -4 T H 8.440 -4 T N 118.110 -4 T CA 62.130 -4 T HA 4.410 -4 T C 176.700 -4 T CB 69.770 -4 T HB 4.180 -4 T CG2 21.690 -4 T HG2 1.230 -5 V H 8.370 -5 V N 124.360 -5 V CA 62.130 -5 V HA 4.270 -5 V C 176.380 -5 V CB 32.970 -5 V HB 2.130 -5 V CG1 20.600 -5 V HG1 0.990 -5 V CG2 20.600 -5 V HG2 0.990 -6 T H 8.520 -6 T N 122.360 -6 T CA 62.610 -6 T HA 4.350 -6 T C 173.990 -6 T CB 69.770 -6 T HB 4.120 -6 T CG2 21.900 -6 T HG2 1.220 -7 T H 8.610 -7 T N 117.610 -7 T CA 58.700 -7 T HA 4.860 -7 T C 172.960 -7 T CB 69.920 -7 T HB 4.770 -7 T CG2 22.000 -7 T HG2 1.300 -8 P N 134.740 -8 P CA 66.490 -8 P HA 4.130 -8 P C 178.640 -8 P CB 31.310 -8 P HB2 1.370 -8 P CG 28.730 -8 P HG2 1.760 -8 P CD 49.900 -8 P HD2 3.800 -8 P HD3 3.550 -9 L H 8.630 -9 L N 116.610 -9 L CA 58.540 -9 L HA 4.600 -9 L C 179.540 -9 L CB 41.230 -9 L HB2 1.930 -9 L HB3 1.720 -9 L CG 27.080 -9 L CD1 23.310 -9 L HD1 1.440 -9 L CD2 26.150 -9 L HD2 1.200 -9 L HG 0.880 -10 S H 8.630 -10 S N 118.860 -10 S CA 62.440 -10 S HA 4.160 -10 S C 178.570 -10 S CB 62.280 -10 S HB2 3.980 -11 L H 9.050 -11 L N 126.360 -11 L CA 58.380 -11 L HA 4.390 -11 L C 180.510 -11 L CB 42.950 -11 L HB2 2.140 -11 L HB3 2.060 -11 L CG 26.930 -11 L CD1 25.290 -11 L HD1 1.120 -11 L CD2 25.130 -11 L HD2 1.160 -11 L HG 1.870 -12 T H 8.630 -12 T N 110.610 -12 T CA 65.870 -12 T HA 4.080 -12 T C 176.640 -12 T CB 69.460 -12 T HB 4.290 -12 T CG2 23.490 -12 T HG2 1.630 -13 L H 7.950 -13 L N 120.360 -13 L CA 57.760 -13 L HA 4.280 -13 L C 180.960 -13 L HB2 1.930 -13 L HB3 1.440 -13 L CG 26.690 -13 L CD1 24.900 -13 L HD1 0.870 -13 L CD2 22.320 -13 L HD2 0.640 -13 L HG 2.040 -14 G H 8.230 -14 G N 107.860 -14 G CA 45.600 -14 G HA2 3.970 -14 G HA3 3.770 -14 G C 174.450 -15 H H 7.290 -15 H N 120.110 -15 H CA 54.170 -15 H HA 4.490 -15 H C 175.480 -15 H CB 26.300 -15 H HB2 2.440 -15 H HB3 1.200 -15 H CD2 120.120 -15 H HD2 6.790 -15 H CE1 135.370 -15 H HE1 8.320 -16 W H 7.060 -16 W N 122.110 -16 W CA 60.260 -16 W HA 4.170 -16 W C 176.770 -16 W CB 29.820 -16 W HB2 3.520 -16 W HB3 2.980 -16 W CD1 126.160 -16 W HD1 6.920 -16 W NE1 127.260 -16 W HE1 9.690 -16 W CE3 120.890 -16 W HE3 7.080 -16 W CZ2 112.880 -16 W HZ2 6.980 -16 W CZ3 119.690 -16 W HZ3 7.070 -16 W CH2 123.410 -16 W HH2 6.260 -17 K H 8.350 -17 K N 115.360 -17 K CA 59.010 -17 K HA 3.970 -17 K C 180.060 -17 K CB 31.460 -17 K HB2 1.800 -17 K HB3 1.750 -17 K CG 24.720 -17 K HG2 1.570 -17 K CD 28.730 -17 K HD2 1.830 -17 K CE 42.010 -17 K HE2 3.030 -18 D H 7.460 -18 D N 119.360 -18 D CA 56.980 -18 D HA 4.620 -18 D C 178.310 -18 D CB 41.860 -18 D HB2 3.000 -18 D HB3 2.870 -18 D CG 179.790 -19 V H 7.390 -19 V N 122.110 -19 V CA 67.430 -19 V HA 3.030 -19 V C 177.350 -19 V CB 30.060 -19 V HB 1.030 -19 V CG1 21.300 -19 V HG1 -0.590 -19 V CG2 23.570 -19 V HG2 0.750 -20 E H 7.810 -20 E N 116.860 -20 E CA 59.320 -20 E HA 3.190 -20 E C 178.770 -20 E CB 30.130 -20 E HB2 1.790 -20 E HB3 1.500 -20 E CG 37.020 -20 E HG2 1.590 -20 E CD 183.980 -21 R H 7.200 -21 R N 119.360 -21 R CA 59.320 -21 R HA 3.950 -21 R C 178.700 -21 R CB 29.980 -21 R HB2 2.160 -21 R HB3 1.920 -21 R CG 27.160 -21 R HG2 1.730 -21 R HG3 1.530 -21 R CD 43.100 -21 R HD2 3.390 -21 R HD3 3.200 -22 I H 8.000 -22 I N 122.610 -22 I CA 65.250 -22 I HA 3.640 -22 I C 179.150 -22 I CB 37.960 -22 I HB 1.850 -22 I CG2 17.710 -22 I HG2 0.940 -22 I CG1 29.980 -22 I HG12 1.700 -22 I HG13 1.160 -22 I CD1 13.900 -22 I HD1 0.810 -23 A H 8.560 -23 A N 124.110 -23 A CA 55.420 -23 A HA 3.910 -23 A C 181.090 -23 A CB 18.960 -23 A HB 1.270 -24 H H 8.460 -24 H N 117.860 -24 H CA 57.920 -24 H HA 4.690 -24 H C 180.120 -24 H CB 27.780 -24 H HB2 3.370 -24 H CD2 119.800 -24 H HD2 7.730 -24 H CE1 136.140 -24 H HE1 8.530 -25 N H 8.530 -25 N N 122.360 -25 N CA 55.420 -25 N HA 4.630 -25 N C 177.020 -25 N CB 37.800 -25 N HB2 3.190 -25 N HB3 2.970 -25 N CG 176.500 -25 N ND2 110.510 -25 N HD21 7.700 -25 N HD22 6.860 -26 Q H 7.930 -26 Q N 118.610 -26 Q CA 53.860 -26 Q HA 4.520 -26 Q C 174.900 -26 Q CB 28.100 -26 Q HB2 2.460 -26 Q HB3 2.080 -26 Q CG 32.970 -26 Q HG2 2.710 -26 Q HG3 2.110 -26 Q NE2 112.760 -26 Q HE21 7.240 -26 Q HE22 6.860 -27 S H 8.050 -27 S N 110.610 -27 S CA 59.160 -27 S HA 4.070 -27 S C 174.320 -27 S CB 61.350 -27 S HB2 4.160 -28 V H 7.910 -28 V N 111.860 -28 V CA 58.700 -28 V HA 4.840 -28 V C 173.670 -28 V CB 35.460 -28 V HB 2.140 -28 V CG1 18.250 -28 V HG1 0.760 -28 V CG2 21.660 -28 V HG2 0.880 -29 D H 7.910 -29 D N 118.610 -29 D CA 53.390 -29 D HA 5.010 -29 D C 175.280 -29 D CB 44.660 -29 D HB2 2.550 -29 D CG 180.240 -30 V H 7.910 -30 V N 113.360 -30 V CA 58.850 -30 V HA 4.500 -30 V C 174.380 -30 V CB 36.550 -30 V HB 2.130 -30 V CG1 17.780 -30 V HG1 0.480 -30 V CG2 22.860 -30 V HG2 0.250 -31 K H 8.670 -31 K N 120.110 -31 K CA 54.020 -31 K HA 5.010 -31 K C 177.930 -31 K CB 34.840 -31 K HB2 2.200 -31 K HB3 1.960 -31 K CG 24.740 -31 K HG2 1.690 -31 K HG3 1.510 -31 K CD 28.490 -31 K HD2 1.690 -31 K CE 42.480 -31 K HE2 3.110 -31 K HE3 3.010 -32 K H 8.910 -32 K N 127.110 -32 K CA 60.730 -32 K HA 3.000 -32 K C 178.250 -32 K CB 32.560 -32 K HB2 1.150 -32 K HB3 0.740 -32 K CG 24.190 -32 K HG2 0.400 -32 K HG3 -0.170 -32 K CD 29.200 -32 K HD2 1.040 -32 K CE 41.230 -32 K HE2 2.260 -32 K HE3 2.140 -33 R H 8.660 -33 R N 116.860 -33 R CA 59.480 -33 R HA 3.930 -33 R C 176.060 -33 R CB 29.470 -33 R HB2 1.800 -33 R HB3 1.750 -33 R CG 27.320 -33 R HG2 1.620 -33 R HG3 1.530 -33 R CD 43.100 -33 R HD2 3.140 -34 R H 6.650 -34 R N 117.610 -34 R CA 57.920 -34 R HA 3.430 -34 R C 176.050 -34 R CB 29.040 -34 R HB2 1.900 -34 R HB3 1.070 -34 R CG 27.320 -34 R HG2 1.440 -34 R HG3 1.190 -34 R CD 43.100 -34 R HD2 2.990 -35 W H 8.450 -35 W N 121.860 -35 W CA 60.720 -35 W HA 4.410 -35 W C 180.120 -35 W CB 29.900 -35 W HB2 3.930 -35 W HB3 3.690 -35 W CD1 126.490 -35 W HD1 6.910 -35 W NE1 128.760 -35 W HE1 10.390 -35 W CE3 118.920 -35 W HE3 7.930 -35 W CZ2 113.320 -35 W HZ2 6.110 -35 W CZ3 121.000 -35 W HZ3 7.100 -35 W CH2 123.740 -35 W HH2 6.140 -36 V H 7.890 -36 V N 117.860 -36 V CA 66.960 -36 V HA 3.640 -36 V C 178.900 -36 V CB 32.320 -36 V HB 2.170 -36 V CG1 21.150 -36 V HG1 0.930 -36 V CG2 24.420 -36 V HG2 1.280 -37 T H 8.120 -37 T N 119.610 -37 T CA 66.810 -37 T HA 3.720 -37 T C 177.730 -37 T CB 68.210 -37 T HB 3.620 -37 T CG2 21.930 -37 T HG2 1.000 -38 F H 8.690 -38 F N 120.860 -38 F CA 57.920 -38 F HA 3.940 -38 F C 175.540 -38 F CB 34.990 -38 F HB2 1.720 -38 F HB3 1.020 -38 F CD1 129.230 -38 F HD1 6.180 -38 F CD2 129.230 -38 F CE1 131.640 -38 F HE1 6.920 -38 F CE2 131.640 -38 F CZ 129.780 -38 F HZ 7.040 -39 C H 6.810 -39 C N 113.860 -39 C CA 61.900 -39 C HA 3.720 -39 C C 173.670 -39 C CB 27.240 -39 C HB2 3.090 -39 C HB3 2.490 -40 S H 8.230 -40 S N 105.610 -40 S CA 59.480 -40 S HA 5.040 -40 S C 174.830 -40 S CB 65.710 -40 S HB2 3.810 -41 A H 8.050 -41 A N 123.110 -41 A CA 52.930 -41 A HA 4.700 -41 A C 178.570 -41 A CB 20.750 -41 A HB 1.440 -42 E H 7.370 -42 E N 117.860 -42 E CA 58.380 -42 E HA 4.390 -42 E C 177.990 -42 E CB 30.760 -42 E HB2 1.800 -42 E CG 34.520 -42 E HG2 2.120 -42 E HG3 1.940 -43 W H 8.590 -43 W N 123.360 -43 W CA 58.380 -43 W HA 3.360 -43 W C 177.800 -43 W CB 26.180 -43 W CD1 125.060 -43 W HD1 5.710 -43 W NE1 126.760 -43 W HE1 9.790 -43 W CE3 120.120 -43 W HE3 5.350 -43 W CZ2 111.460 -43 W HZ2 6.960 -43 W CZ3 120.450 -43 W HZ3 5.500 -43 W CH2 122.320 -43 W HH2 6.490 -44 P N 137.870 -44 P CA 66.960 -44 P HA 4.830 -44 P C 178.380 -44 P CB 31.930 -44 P HB2 2.600 -44 P HB3 1.760 -44 P CG 28.960 -44 P HG2 2.110 -44 P HG3 1.960 -44 P CD 51.680 -44 P HD2 3.850 -44 P HD3 2.900 -45 T H 7.660 -45 T N 106.360 -45 T CA 63.370 -45 T HA 4.520 -45 T C 175.930 -45 T CB 70.080 -45 T HB 4.590 -45 T CG2 21.300 -45 T HG2 1.460 -46 F H 7.750 -46 F N 119.860 -46 F CA 55.420 -46 F HA 4.800 -46 F C 175.860 -46 F CB 37.640 -46 F HB2 3.440 -46 F HB3 3.310 -46 F CD1 129.010 -46 F HD1 6.960 -46 F CD2 129.010 -46 F CE1 131.750 -46 F HE1 7.070 -46 F CE2 131.750 -46 F CZ 129.780 -46 F HZ 7.070 -47 N H 7.980 -47 N N 114.360 -47 N CA 54.330 -47 N HA 4.730 -47 N C 175.410 -47 N CB 36.710 -47 N HB2 3.250 -47 N HB3 2.860 -47 N CG 178.180 -47 N ND2 112.260 -47 N HD21 7.580 -47 N HD22 6.810 -48 V H 8.510 -48 V N 108.360 -48 V CA 59.480 -48 V HA 4.710 -48 V C 175.860 -48 V HB 2.610 -48 V CG1 19.030 -48 V HG1 0.760 -48 V CG2 21.540 -48 V HG2 0.890 -49 G H 8.090 -49 G N 109.360 -49 G CA 45.290 -49 G HA2 4.150 -49 G HA3 3.560 -49 G C 174.900 -50 W H 8.180 -50 W N 123.110 -50 W CA 55.420 -50 W HA 4.320 -50 W C 174.250 -50 W CB 28.020 -50 W HB2 3.240 -50 W HB3 2.990 -50 W CD1 129.890 -50 W HD1 6.660 -50 W NE1 132.260 -50 W HE1 9.870 -50 W CE3 120.010 -50 W HE3 6.930 -50 W CZ2 112.230 -50 W HZ2 6.040 -50 W CZ3 121.660 -50 W HZ3 6.440 -50 W CH2 124.180 -50 W HH2 6.060 -51 P N 145.610 -51 P CA 61.190 -51 P HA 4.520 -51 P C 177.730 -51 P CB 31.770 -51 P HB2 2.090 -51 P HB3 1.750 -51 P CG 26.850 -51 P HG2 1.550 -51 P HG3 1.320 -51 P CD 49.960 -51 P HD2 3.800 -51 P HD3 1.890 -52 R H 8.590 -52 R N 120.360 -52 R CA 58.380 -52 R HA 4.470 -52 R C 176.640 -52 R CB 29.900 -52 R HB2 2.030 -52 R HB3 1.810 -52 R CG 26.620 -52 R HG2 1.780 -52 R HG3 1.680 -52 R CD 43.570 -52 R HD2 3.270 -53 D H 7.560 -53 D N 114.610 -53 D CA 53.860 -53 D HA 4.760 -53 D C 175.480 -53 D HB2 2.970 -53 D HB3 2.550 -53 D CG 180.820 -54 G H 7.720 -54 G N 105.360 -54 G CA 44.510 -54 G HA2 3.800 -54 G HA3 2.880 -54 G C 169.160 -55 T H 5.540 -55 T N 110.110 -55 T CA 60.100 -55 T HA 4.010 -55 T C 168.640 -55 T CB 67.270 -55 T HB 3.530 -55 T CG2 19.890 -55 T HG2 0.000 -56 F H 8.190 -56 F N 118.860 -56 F CA 55.890 -56 F HA 5.210 -56 F C 175.090 -56 F CB 39.200 -56 F HB2 3.510 -56 F HB3 2.650 -56 F CD1 131.640 -56 F HD1 7.290 -56 F CD2 131.640 -56 F CE1 130.760 -56 F HE1 7.160 -56 F CE2 130.760 -56 F CZ 128.570 -56 F HZ 7.260 -57 N H 8.720 -57 N N 121.860 -57 N CA 54.170 -57 N HA 4.480 -57 N C 176.640 -57 N CB 39.360 -57 N HB2 2.860 -57 N HB3 2.780 -57 N CG 176.370 -57 N ND2 113.260 -57 N HD21 7.750 -57 N HD22 7.340 -58 R H 8.920 -58 R N 128.110 -58 R CA 59.790 -58 R HA 3.840 -58 R C 178.510 -58 R CB 30.130 -58 R HB2 1.970 -58 R HB3 1.830 -58 R CG 28.020 -58 R HG2 1.860 -58 R HG3 1.300 -58 R CD 43.260 -58 R HD2 2.980 -59 D H 8.280 -59 D N 120.360 -59 D CA 57.610 -59 D HA 4.500 -59 D C 179.090 -59 D CB 39.980 -59 D HB2 2.860 -59 D HB3 2.750 -59 D CG 179.660 -60 L H 7.690 -60 L N 121.360 -60 L CA 57.760 -60 L HA 4.150 -60 L C 179.860 -60 L CB 42.170 -60 L HB2 1.920 -60 L HB3 1.360 -60 L CG 27.240 -60 L CD1 25.440 -60 L HD1 0.880 -60 L CD2 22.710 -60 L HD2 0.880 -60 L HG 1.660 -61 I H 8.030 -61 I N 120.110 -61 I CA 65.560 -61 I HA 3.690 -61 I C 178.190 -61 I CB 38.270 -61 I HB 2.020 -61 I CG2 16.300 -61 I HG2 0.920 -61 I CG1 31.380 -61 I HG12 1.970 -61 I HG13 1.280 -61 I CD1 14.740 -61 I HD1 1.120 -62 T H 8.280 -62 T N 116.610 -62 T CA 67.120 -62 T HA 3.770 -62 T C 175.610 -62 T CB 68.520 -62 T HB 4.430 -62 T CG2 21.610 -62 T HG2 1.230 -63 Q H 7.750 -63 Q N 118.360 -63 Q CA 59.010 -63 Q HA 3.970 -63 Q C 179.860 -63 Q CB 28.410 -63 Q HB2 2.190 -63 Q CG 33.750 -63 Q HG2 2.630 -63 Q CD 179.600 -63 Q NE2 114.510 -63 Q HE21 7.580 -63 Q HE22 6.900 -64 V H 7.590 -64 V N 119.860 -64 V CA 67.270 -64 V HA 3.300 -64 V C 177.410 -64 V CB 30.990 -64 V HB 1.410 -64 V CG1 19.660 -64 V HG1 -0.950 -64 V CG2 24.740 -64 V HG2 0.530 -65 K H 8.610 -65 K N 122.110 -65 K CA 61.350 -65 K HA 3.560 -65 K C 178.060 -65 K CB 32.970 -65 K HB2 2.080 -65 K HB3 1.630 -65 K CG 26.620 -65 K HG2 1.080 -65 K CD 30.060 -65 K HD2 1.390 -65 K CE 42.010 -65 K HE2 2.390 -65 K HE3 2.250 -66 I H 8.330 -66 I N 117.860 -66 I CA 65.090 -66 I HA 3.600 -66 I C 179.600 -66 I CB 38.420 -66 I HB 1.790 -66 I CG2 17.080 -66 I HG2 0.840 -66 I CG1 29.350 -66 I HG12 1.760 -66 I HG13 1.040 -66 I CD1 13.640 -66 I HD1 0.790 -67 K H 6.960 -67 K N 118.360 -67 K CA 58.230 -67 K HA 3.970 -67 K C 180.180 -67 K CB 32.090 -67 K HB2 1.950 -67 K HB3 1.340 -67 K CG 24.970 -67 K HG2 1.380 -67 K HG3 1.230 -67 K CD 28.260 -67 K HD2 1.430 -67 K CE 42.010 -67 K HE2 2.830 -68 V H 8.690 -68 V N 120.360 -68 V CA 67.120 -68 V HA 3.540 -68 V C 177.990 -68 V CB 32.180 -68 V HB 2.190 -68 V CG1 22.470 -68 V HG1 0.880 -68 V CG2 23.720 -68 V HG2 1.020 -69 F H 8.660 -69 F N 117.860 -69 F CA 59.320 -69 F HA 4.160 -69 F C 175.220 -69 F CB 38.580 -69 F HB2 3.290 -69 F HB3 3.030 -69 F CD1 131.640 -69 F HD1 7.430 -69 F CD2 131.640 -69 F CE1 130.870 -69 F HE1 7.200 -69 F CE2 130.870 -70 S H 7.090 -70 S N 117.860 -70 S CA 58.230 -70 S HA 4.550 -70 S C 172.380 -70 S CB 63.690 -70 S HB2 3.840 -70 S HB3 3.690 -71 P N 137.940 -71 P CA 62.910 -71 P HA 4.490 -71 P C 177.930 -71 P HB2 2.290 -71 P HB3 1.920 -71 P CG 27.400 -71 P HG2 2.060 -71 P CD 50.590 -71 P HD2 3.890 -71 P HD3 3.720 -72 G H 8.360 -72 G CA 44.820 -72 G HA2 4.220 -72 G HA3 3.850 -72 G C 174.060 -73 P CA 63.840 -73 P HA 4.320 -73 P C 177.280 -73 P CB 32.030 -73 P HB2 2.190 -73 P HB3 1.590 -73 P CG 26.620 -73 P HG2 1.910 -73 P HG3 1.470 -73 P CD 50.120 -73 P HD2 3.670 -73 P HD3 3.540 -74 H H 8.030 -74 H N 115.860 -74 H CA 55.420 -74 H HA 4.610 -74 H C 173.480 -74 H HB2 3.220 -74 H HB3 2.940 -74 H CD2 119.580 -74 H HD2 7.100 -74 H CE1 138.550 -74 H HE1 8.020 -75 G H 7.130 -75 G N 106.110 -75 G CA 44.350 -75 G HA2 4.250 -75 G HA3 4.060 -75 G C 173.480 -76 H H 8.300 -76 H N 112.610 -76 H CA 52.300 -76 H HA 5.230 -76 H C 172.830 -76 H CB 30.840 -76 H HB2 2.840 -76 H CD2 119.690 -76 H HD2 6.750 -76 H CE1 137.240 -76 H HE1 8.540 -77 P N 139.680 -77 P CA 65.560 -77 P HA 4.280 -77 P C 179.150 -77 P CB 31.700 -77 P HB2 2.390 -77 P HB3 2.010 -77 P CG 27.310 -77 P HG2 2.110 -77 P CD 49.900 -77 P HD2 3.780 -77 P HD3 3.560 -78 D H 9.140 -78 D N 115.110 -78 D CA 55.420 -78 D HA 4.520 -78 D C 177.800 -78 D CB 39.050 -78 D HB2 2.910 -79 Q H 8.080 -79 Q N 117.610 -79 Q CA 55.890 -79 Q HA 4.340 -79 Q C 178.060 -79 Q CB 29.430 -79 Q HB2 2.140 -79 Q CG 32.490 -79 Q HG2 1.760 -79 Q NE2 108.760 -79 Q HE21 6.860 -79 Q HE22 6.250 -80 V H 7.480 -80 V N 123.860 -80 V CA 68.360 -80 V HA 3.640 -80 V C 174.250 -80 V CB 29.980 -80 V HB 2.390 -80 V CG1 20.910 -80 V HG1 0.920 -80 V CG2 23.490 -80 V HG2 0.480 -81 P N 132.930 -81 P CA 66.030 -81 P HA 4.010 -81 P C 176.830 -81 P CB 32.500 -81 P HB2 2.260 -81 P HB3 1.650 -81 P CG 28.880 -81 P HG2 2.460 -81 P HG3 2.250 -81 P CD 49.810 -81 P HD2 3.940 -82 Y H 7.190 -82 Y N 114.110 -82 Y CA 61.350 -82 Y HA 4.320 -82 Y C 178.250 -82 Y CB 37.960 -82 Y HB2 3.590 -82 Y CD1 133.360 -82 Y HD1 7.180 -82 Y CD2 133.360 -82 Y CE1 118.480 -82 Y HE1 6.890 -82 Y CE2 118.480 -83 I H 8.280 -83 I N 120.110 -83 I CA 59.940 -83 I HA 4.740 -83 I C 176.830 -83 I CB 37.330 -83 I HB 1.500 -83 I CG2 21.070 -83 I HG2 1.250 -83 I CG1 29.760 -83 I HG12 0.690 -83 I HG13 1.100 -83 I CD1 13.560 -83 I HD1 0.200 -84 V H 8.330 -84 V N 121.110 -84 V CA 65.870 -84 V HA 4.060 -84 V C 178.900 -84 V CB 31.700 -84 V HB 2.380 -84 V CG1 21.150 -84 V HG1 1.150 -84 V CG2 22.400 -84 V HG2 1.280 -85 T H 7.510 -85 T N 120.360 -85 T CA 68.830 -85 T HA 3.990 -85 T C 176.770 -85 T CB 67.270 -85 T HB 4.700 -85 T CG2 22.320 -85 T HG2 1.150 -86 W H 8.450 -86 W N 122.860 -86 W CA 63.840 -86 W HA 4.470 -86 W C 178.510 -86 W CB 28.960 -86 W HB2 3.520 -86 W CD1 128.460 -86 W HD1 7.380 -86 W NE1 130.010 -86 W HE1 8.750 -86 W CE3 121.000 -86 W HE3 7.930 -86 W CZ2 113.100 -86 W HZ2 6.990 -86 W CZ3 121.550 -86 W HZ3 6.390 -86 W CH2 122.210 -86 W HH2 6.790 -87 E H 8.580 -87 E N 116.860 -87 E CA 60.410 -87 E HA 4.060 -87 E C 177.670 -87 E CB 30.210 -87 E HB2 2.340 -87 E HB3 1.960 -87 E CG 36.550 -87 E HG2 1.970 -87 E CD 183.460 -88 A H 7.910 -88 A N 122.110 -88 A CA 55.270 -88 A HA 4.200 -88 A C 181.020 -88 A CB 18.100 -88 A HB 1.510 -89 L H 8.160 -89 L N 118.360 -89 L CA 57.760 -89 L HA 3.840 -89 L C 176.380 -89 L CB 42.630 -89 L HB2 2.470 -89 L HB3 1.200 -89 L CG 26.850 -89 L CD1 27.070 -89 L HD1 0.930 -89 L CD2 25.210 -89 L HD2 0.700 -89 L HG 2.050 -90 A H 7.760 -90 A N 115.360 -90 A CA 53.710 -90 A HA 4.140 -90 A C 179.930 -90 A CB 20.600 -90 A HB 1.690 -91 F H 8.770 -91 F N 117.860 -91 F CA 59.790 -91 F HA 4.320 -91 F C 176.380 -91 F CB 39.360 -91 F HB2 3.290 -91 F HB3 3.020 -91 F CD1 131.750 -91 F HD1 7.410 -91 F CD2 131.750 -91 F CE1 130.870 -91 F HE1 7.340 -91 F CE2 130.870 -91 F CZ 129.670 -91 F HZ 7.300 -92 D H 7.570 -92 D N 118.360 -92 D CA 51.060 -92 D HA 4.900 -92 D HB2 2.860 -92 D HB3 2.340 -92 D CG 181.080 -93 P HA 4.900 -95 P N 134.570 -95 P CA 65.900 -95 P HA 4.060 -95 P C 177.220 -95 P CB 32.010 -95 P HB2 2.450 -95 P HB3 2.060 -95 P CG 27.940 -95 P HG2 2.220 -95 P CD 50.430 -95 P HD2 3.870 -95 P HD3 3.720 -96 W H 6.310 -96 W N 108.860 -96 W CA 54.170 -96 W HA 4.480 -96 W C 176.640 -96 W CB 27.480 -96 W HB2 2.990 -96 W CD1 127.910 -96 W HD1 7.330 -96 W NE1 134.260 -96 W HE1 11.460 -96 W CE3 121.990 -96 W HE3 6.910 -96 W CZ2 113.760 -96 W HZ2 7.040 -96 W CZ3 120.560 -96 W HZ3 6.590 -96 W CH2 123.960 -96 W HH2 6.710 -97 V H 6.790 -97 V N 120.360 -97 V CA 63.220 -97 V HA 3.670 -97 V C 175.930 -97 V CB 32.400 -97 V HB 1.140 -97 V CG1 20.360 -97 V HG1 -0.160 -97 V CG2 23.570 -97 V HG2 -0.510 -98 K H 6.950 -98 K N 119.360 -98 K CA 60.720 -98 K HA 3.820 -98 K C 174.380 -98 K CB 31.150 -98 K HB2 1.810 -98 K HB3 1.720 -98 K CG 25.830 -98 K HG2 1.430 -98 K HG3 1.270 -99 P N 133.920 -99 P CA 65.090 -99 P HA 4.300 -99 P C 177.090 -99 P CB 31.150 -99 P HB2 2.160 -99 P HB3 1.070 -99 P CG 28.020 -99 P HG2 1.920 -99 P HG3 1.860 -99 P CD 50.430 -99 P HD2 3.800 -99 P HD3 3.140 -100 F H 8.200 -100 F N 114.360 -100 F CA 58.070 -100 F HA 4.520 -100 F C 175.860 -100 F CB 40.140 -100 F HB2 3.600 -100 F HB3 3.010 -100 F CD1 132.080 -100 F HD1 7.370 -100 F CD2 132.080 -100 F CE1 131.640 -100 F HE1 7.510 -100 F CE2 131.640 -100 F CZ 129.780 -100 F HZ 7.390 -101 V H 7.400 -101 V N 118.110 -101 V CA 61.970 -101 V HA 4.200 -101 V C 175.350 -101 V CB 32.970 -101 V HB 2.050 -101 V CG1 20.600 -101 V HG1 0.830 -101 V CG2 21.540 -101 V HG2 0.830 -102 H H 8.370 -102 H N 123.110 -102 H CA 53.550 -102 H HA 4.960 -102 H C 173.160 -102 H CB 29.900 -102 H HB2 3.170 -102 H HB3 3.060 -102 H CD2 120.230 -102 H HD2 7.160 -102 H CE1 138.000 -102 H HE1 8.140 -103 P N 137.540 -103 P CA 62.910 -103 P HA 4.460 -103 P C 176.830 -103 P CB 32.090 -103 P HB2 2.290 -103 P HB3 1.910 -103 P CG 27.080 -103 P HG2 2.290 -103 P CD 50.610 -103 P HD2 3.730 -103 P HD3 3.520 -104 K H 8.460 -104 K N 123.610 -104 K CA 54.170 -104 K HA 4.600 -104 K C 174.510 -104 K CB 32.510 -104 K HB2 1.830 -104 K HB3 1.730 -105 P N 139.020 -105 P CA 62.130 -105 P HA 5.050 -105 P C 174.380 -105 P CB 32.960 -105 P CD 50.280 -105 P HD2 3.810 -105 P HD3 3.620 -106 P N 134.900 -106 P CA 61.350 -106 P HA 4.710 -106 P HB2 2.040 -106 P HB3 1.900 -106 P HG2 2.330 -106 P CD 50.560 -106 P HD2 3.810 -106 P HD3 3.640 -107 P N 136.550 -107 P CA 61.290 -107 P HA 4.710 -108 P N 134.900 -108 P CA 62.600 -108 P HA 4.420 -108 P C 176.930 -108 P CB 31.780 -108 P HB2 2.270 -108 P HB3 2.010 -108 P CG 27.080 -108 P HG2 1.910 -108 P CD 50.140 -108 P HD2 3.800 -108 P HD3 3.800 -109 L H 8.230 -109 L N 123.860 -109 L CA 52.770 -109 L HA 4.600 -109 L C 175.480 -109 L CB 41.860 -109 L HB2 1.560 -109 L CG 23.490 -109 L HG 0.920 -110 P CA 61.450 -110 P HA 4.710 -110 P C 175.030 -110 P CB 31.150 -110 P HB2 2.290 -110 P HB3 2.040 -110 P CD 50.480 -110 P HD2 3.870 -110 P HD3 3.210 -111 P CA 62.910 -111 P HA 4.450 -111 P C 177.280 -111 P CB 32.020 -111 P HB2 2.290 -111 P HB3 1.930 -111 P CG 27.310 -111 P HG2 2.040 -111 P CD 50.430 -111 P HD2 3.830 -111 P HD3 3.670 -112 S H 8.300 -112 S N 116.360 -112 S CA 58.070 -112 S HA 4.410 -112 S C 174.190 -112 S CB 63.840 -112 S HB2 3.860 -112 S HB3 3.670 -113 A H 8.270 -113 A N 127.360 -113 A CA 50.430 -113 A HA 4.620 -113 A C 175.740 -113 A CB 18.410 -113 A HB 1.370 -114 P N 135.890 -114 P CA 62.910 -114 P HA 4.450 -114 P C 176.930 -114 P CB 32.020 -114 P HB2 2.290 -114 P HB3 1.910 -114 P CG 27.400 -114 P HG2 2.010 -114 P CD 50.430 -114 P HD2 3.780 -114 P HD3 3.640 -115 S H 8.360 -115 S N 116.610 -115 S CA 57.900 -115 S HA 4.420 -115 S C 173.220 -115 S CB 63.840 -115 S HB2 3.830 -115 S HB3 3.630 -116 L H 7.960 -116 L CA 52.460 -116 L HA 4.400 -116 L C 175.990 -116 L CB 42.790 -116 L HB2 1.570 -116 L HD1 0.910 -116 L HD2 0.910 -116 L HG 1.410 -117 P CA 62.840 -117 P HA 4.450 -117 P C 176.930 -117 P CB 31.780 -117 P HB2 2.270 -117 P HB3 1.910 -117 P CG 27.400 -117 P HG2 2.040 -117 P CD 50.370 -117 P HD2 3.830 -117 P HD3 3.650 -118 L H 8.280 -118 L N 122.860 -118 L CA 54.950 -118 L HA 4.300 -118 L C 177.540 -118 L CB 42.370 -118 L HB2 1.600 -118 L CG 27.010 -118 L CD1 23.550 -118 L CD2 24.900 -118 L HG 0.930 -119 E H 8.240 -119 E N 123.610 -119 E CA 54.020 -119 E HA 4.610 -119 E C 174.190 -119 E CB 30.060 -119 E HB2 1.890 -119 E CG 35.930 -119 E HG2 2.370 -119 E CD 184.110 -120 P CA 62.910 -120 P HA 4.410 -120 P CB 31.970 -120 P HB2 2.280 -120 P HB3 1.910 -120 P CD 50.560 -120 P HD2 3.840 -120 P HD3 3.650 -121 P CA 62.910 -121 P HA 4.400 -121 P CB 31.780 -121 P HB2 2.320 -121 P HB3 1.910 -121 P CG 27.310 -121 P HG2 2.070 -121 P CD 50.370 -121 P HD2 3.830 -121 P HD3 3.620 -122 R H 8.470 -122 R N 122.110 -122 R CA 55.890 -122 R HA 4.360 -122 R C 176.770 -122 R CB 30.840 -122 R HB2 1.880 -122 R HB3 1.790 -122 R CG 27.080 -122 R HG2 1.680 -122 R CD 43.410 -122 R HD2 3.220 -123 S H 8.400 -123 S N 117.360 -123 S CA 57.870 -123 S HA 4.530 -123 S C 174.510 -123 S CB 63.840 -123 S HB2 3.860 -124 T H 8.220 -124 T N 118.860 -124 T CA 59.630 -124 T HA 4.610 -124 T CB 69.770 -124 T HB 4.090 -124 T CG2 21.070 -124 T HG2 1.260 -125 P CA 61.690 -125 P HA 4.700 -125 P CB 30.840 -125 P HB2 2.350 -125 P HB3 1.880 -125 P CD 51.060 -125 P HD2 3.870 -125 P HD3 3.690 -126 P CA 63.690 -126 P HA 4.590 -126 P C 176.320 -126 P CB 32.890 -126 P CG 23.780 -126 P CD 49.500 -126 P HD2 3.360 -126 P HD3 3.050 -127 R H 8.210 -127 R N 123.360 -127 R CA 56.960 -127 R HA 4.330 -127 R C 176.930 -127 R CB 30.370 -127 R HB2 1.880 -127 R HB3 1.810 -127 R CG 27.550 -127 R CD 43.080 -127 R HD2 3.210 -128 S H 8.000 -128 S N 115.860 -128 S CA 57.900 -128 S HA 4.570 -128 S C 174.510 -128 S CB 63.790 -128 S HB2 3.860 -129 S H 8.270 -129 S N 117.860 -129 S CA 57.900 -129 S HA 4.420 -129 S C 174.510 -129 S CB 63.790 -129 S HB2 3.850 -129 S HB3 3.640 -130 L H 8.180 -130 L N 124.110 -130 L CA 55.550 -130 L HA 4.200 -130 L C 176.250 -130 L CB 42.370 -130 L HB2 1.440 -130 L CG 26.840 -130 L CD1 24.720 -130 L CD2 23.310 -130 L HG 0.880 -131 Y H 7.490 -131 Y HA 4.380 -131 Y HB2 3.080 -131 Y HB3 2.860 -131 Y CD1 133.290 -131 Y HD1 7.100 -131 Y CD2 133.290 -131 Y CE1 117.820 -131 Y HE1 6.810 -131 Y CE2 117.820 - -S2 -6 0.860635700226 T -31 0.885221127225 K -33 0.865244410493 R -93 0.91579830416 P -103 0.792790509799 P -105 0.794774966584 P -106 0.79850016319 P -108 0.762001820235 P -116 0.815837514091 L - -pH -5.50 diff --git a/train_model/shifts/R047_bmr5712.tab b/train_model/shifts/R047_bmr5712.tab deleted file mode 100644 index 4de887a..0000000 --- a/train_model/shifts/R047_bmr5712.tab +++ /dev/null @@ -1,967 +0,0 @@ -DATA SEQUENCE TVEPETTPTNPTTEEEKTESNQEVANPEHYIKHPLQNRWALWFFKNDKSKTWQANLRLISKFDTVEDFWALYNHIQLSSNLMPGCDYSLFKDGIEPMWEDEKNKRGGRWLITLNKQQRRSDLDRFWLETLLCLIGESFDDYSDDVCGAVVNVRAKGDKIAIWTTECENREAVTHIGRVYKERLGLPKIVIGYQSHADTATKSGSTTKNRFVV - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -3 T CA 62.270 -3 T CB 69.770 -4 V H 8.140 -4 V CA 62.070 -4 V CB 32.570 -4 V C 175.580 -5 E N 126.620 -5 E H 8.360 -5 E CA 54.270 -5 E CB 29.370 -6 P CA 62.970 -6 P CB 31.570 -6 P C 176.680 -7 E N 121.020 -7 E H 8.390 -7 E CA 56.770 -7 E CB 29.970 -8 T H 8.070 -8 T CA 61.770 -8 T CB 69.870 -8 T C 174.280 -9 T N 119.520 -9 T H 8.120 -9 T CA 59.970 -9 T CB 69.870 -10 P CA 63.070 -10 P CB 31.770 -10 P C 176.680 -11 T N 117.820 -11 T H 8.200 -11 T CA 59.870 -11 T CB 69.870 -13 N H 8.040 -13 N CA 50.470 -13 N CB 40.670 -15 P CA 62.870 -15 P CB 31.670 -15 P C 176.980 -16 T N 114.520 -16 T H 8.160 -16 T CA 61.870 -16 T CB 69.870 -17 T H 8.040 -17 T CA 61.870 -17 T CB 69.870 -17 T C 174.380 -18 E N 123.120 -18 E H 8.320 -18 E CA 56.570 -18 E CB 29.970 -19 E CA 56.870 -19 E CB 29.970 -19 E C 176.380 -20 E N 121.720 -20 E H 8.260 -20 E CA 56.870 -20 E CB 29.870 -20 E C 176.380 -21 K N 123.020 -21 K H 8.210 -21 K CA 56.370 -21 K CB 32.470 -21 K C 176.580 -22 T N 116.120 -22 T H 8.100 -22 T CA 61.870 -22 T CB 69.870 -22 T C 174.580 -23 E N 123.020 -23 E H 8.310 -23 E CA 56.670 -23 E CB 29.870 -23 E C 176.380 -24 S N 116.920 -24 S H 8.230 -24 S CA 58.570 -24 S CB 64.170 -24 S C 174.180 -25 N N 120.820 -25 N H 8.330 -25 N CA 53.570 -25 N CB 38.770 -25 N C 174.980 -26 Q N 120.320 -26 Q H 8.170 -26 Q CA 56.070 -26 Q CB 29.370 -26 Q C 175.680 -27 E N 122.220 -27 E H 8.250 -27 E CA 56.670 -27 E CB 29.870 -27 E C 176.280 -28 V N 121.220 -28 V H 7.970 -28 V CA 62.170 -28 V CB 32.470 -29 A H 8.200 -29 A CA 52.370 -29 A CB 19.070 -29 A C 176.880 -30 N N 118.820 -30 N H 8.250 -30 N CA 51.370 -30 N CB 38.670 -31 P CA 63.670 -31 P CB 31.670 -31 P C 176.980 -32 E N 119.520 -32 E H 8.250 -32 E CA 56.970 -32 E CB 29.470 -32 E C 176.280 -33 H N 118.820 -33 H H 7.940 -33 H CA 55.670 -33 H CB 30.270 -33 H C 174.180 -34 Y N 122.220 -34 Y H 7.940 -34 Y CA 58.470 -34 Y CB 38.770 -34 Y C 174.780 -35 I N 125.620 -35 I H 7.630 -35 I CA 60.470 -35 I CB 38.170 -36 K H 7.850 -36 K CA 56.170 -36 K CB 34.070 -36 K C 175.980 -37 H N 121.520 -37 H H 10.730 -37 H CA 54.870 -37 H CB 27.970 -38 P CA 62.970 -38 P CB 32.870 -38 P C 176.880 -39 L N 121.320 -39 L H 8.150 -39 L CA 52.970 -39 L CB 42.370 -39 L C 177.380 -40 Q N 122.020 -40 Q H 9.450 -40 Q CA 58.070 -40 Q CB 27.970 -40 Q C 175.380 -41 N N 112.920 -41 N H 7.860 -41 N CA 51.870 -41 N CB 42.570 -41 N C 170.880 -42 R N 116.620 -42 R H 7.820 -42 R CA 54.370 -42 R CB 30.770 -42 R C 174.680 -43 W N 125.320 -43 W H 8.070 -43 W CA 56.070 -43 W CB 33.170 -43 W C 173.080 -44 A N 121.520 -44 A H 9.200 -44 A CA 50.470 -44 A CB 22.670 -44 A C 174.780 -45 L N 124.020 -45 L H 8.590 -45 L CA 53.770 -45 L CB 44.470 -45 L C 174.380 -46 W N 128.220 -46 W H 10.190 -46 W CA 56.070 -46 W CB 31.770 -46 W C 174.480 -47 F N 121.820 -47 F H 9.710 -47 F CA 55.670 -47 F CB 44.470 -47 F C 172.380 -48 F N 128.720 -48 F H 7.790 -48 F CA 56.570 -48 F CB 43.570 -48 F C 172.480 -49 K N 124.120 -49 K H 6.230 -49 K CA 55.070 -49 K CB 34.070 -49 K C 174.280 -50 N N 120.520 -50 N H 7.180 -50 N CA 54.170 -50 N CB 37.870 -50 N C 174.280 -51 D N 122.420 -51 D H 7.310 -51 D CA 53.770 -51 D CB 40.670 -51 D C 177.080 -52 K N 124.620 -52 K H 8.540 -52 K CA 57.670 -52 K CB 31.270 -52 K C 176.780 -53 S N 115.320 -53 S H 8.480 -53 S CA 59.470 -53 S CB 64.170 -53 S C 173.580 -54 K N 122.520 -54 K H 7.560 -54 K CA 54.870 -54 K CB 35.070 -54 K C 175.980 -55 T N 112.320 -55 T H 7.790 -55 T CA 61.670 -55 T CB 70.270 -55 T C 174.180 -56 W N 122.720 -56 W H 8.430 -56 W CA 64.270 -56 W CB 28.970 -56 W C 177.980 -57 Q N 113.020 -57 Q H 8.760 -57 Q CA 59.470 -57 Q CB 27.470 -57 Q C 177.980 -58 A N 119.820 -58 A H 7.290 -58 A CA 53.370 -58 A CB 18.570 -58 A C 177.780 -59 N N 116.420 -59 N H 7.170 -59 N CA 53.270 -59 N CB 40.170 -59 N C 174.480 -60 L N 121.220 -60 L H 6.620 -60 L CA 55.170 -60 L CB 43.670 -60 L C 177.180 -61 R N 122.520 -61 R H 9.220 -61 R CA 54.770 -61 R CB 33.570 -61 R C 173.980 -62 L N 129.020 -62 L H 8.530 -62 L CA 55.870 -62 L CB 40.670 -62 L C 176.680 -63 I N 127.720 -63 I H 9.340 -63 I CA 62.370 -63 I CB 36.870 -63 I C 175.880 -64 S N 108.820 -64 S H 7.160 -64 S CA 57.970 -64 S CB 65.170 -64 S C 171.980 -65 K N 118.820 -65 K H 8.090 -65 K CA 55.170 -65 K CB 36.070 -65 K C 175.980 -66 F N 114.520 -66 F H 8.370 -66 F CA 57.170 -66 F CB 42.070 -66 F C 174.380 -67 D N 115.820 -67 D H 9.290 -67 D CA 54.270 -67 D CB 41.570 -67 D C 177.180 -68 T N 106.220 -68 T H 7.400 -68 T CA 60.370 -68 T CB 73.870 -68 T C 173.980 -69 V N 121.920 -69 V H 8.700 -69 V CA 66.670 -69 V CB 32.470 -69 V C 176.780 -70 E N 118.820 -70 E H 10.500 -70 E CA 61.570 -70 E CB 27.870 -70 E C 179.880 -71 D N 118.120 -71 D H 8.170 -71 D CA 57.070 -71 D CB 41.570 -71 D C 178.280 -72 F N 122.720 -72 F H 7.490 -72 F CA 60.670 -72 F CB 35.970 -72 F C 175.580 -73 W N 118.620 -73 W H 7.220 -73 W CA 59.570 -73 W CB 29.270 -73 W C 177.580 -74 A N 119.520 -74 A H 7.740 -74 A CA 54.970 -74 A CB 18.070 -74 A C 179.680 -75 L N 118.520 -75 L H 6.840 -75 L CA 57.270 -75 L CB 40.970 -75 L C 177.280 -76 Y N 118.820 -76 Y H 8.250 -76 Y CA 62.270 -76 Y CB 38.670 -76 Y C 176.980 -77 N N 111.020 -77 N H 8.470 -77 N CA 54.570 -77 N CB 38.070 -77 N C 175.980 -78 H N 116.220 -78 H H 7.510 -78 H CA 56.870 -78 H CB 30.370 -78 H C 174.180 -79 I N 113.720 -79 I H 6.830 -79 I CA 60.370 -79 I CB 39.670 -79 I C 175.980 -80 Q N 120.720 -80 Q H 8.040 -80 Q CA 56.470 -80 Q C 178.080 -81 L N 127.620 -81 L H 8.660 -81 L CA 55.770 -81 L C 178.180 -82 S N 120.920 -82 S H 9.510 -82 S CA 63.370 -82 S C 175.680 -83 S N 113.020 -83 S H 9.380 -83 S CA 60.770 -83 S C 175.380 -84 N N 119.420 -84 N H 7.800 -84 N CA 52.570 -84 N CB 40.170 -85 L H 7.460 -85 L CA 54.870 -85 L CB 41.670 -85 L C 176.480 -86 M N 119.520 -86 M H 8.040 -86 M CA 53.670 -87 P CA 64.170 -87 P CB 31.270 -87 P C 177.380 -88 G N 111.820 -88 G H 8.900 -88 G CA 44.970 -88 G C 173.680 -89 C N 117.620 -89 C H 7.380 -89 C CA 59.070 -89 C CB 31.370 -89 C C 172.380 -90 D N 115.720 -90 D H 7.680 -90 D CA 52.470 -90 D CB 45.470 -90 D C 177.580 -91 Y N 113.720 -91 Y H 7.660 -91 Y CA 57.070 -91 Y CB 43.070 -91 Y C 175.780 -92 S N 111.120 -92 S H 8.850 -92 S CA 57.670 -92 S CB 66.070 -92 S C 172.880 -93 L N 126.320 -93 L H 9.580 -93 L CA 54.470 -93 L CB 43.970 -93 L C 174.780 -94 F N 127.120 -94 F H 9.550 -94 F CA 56.270 -94 F CB 45.870 -94 F C 175.980 -95 K N 123.220 -95 K H 7.810 -95 K CA 57.670 -95 K C 176.380 -96 D N 120.320 -96 D H 8.170 -96 D CA 55.770 -96 D CB 41.170 -96 D C 176.680 -97 G N 114.920 -97 G H 8.790 -97 G CA 44.970 -98 I H 8.100 -98 I CA 60.970 -98 I CB 38.770 -98 I C 175.780 -99 E N 129.520 -99 E H 8.930 -99 E CA 54.570 -99 E CB 28.870 -100 P CA 60.870 -101 M H 8.070 -101 M CA 53.270 -101 M CB 36.470 -101 M C 176.680 -102 W N 127.320 -102 W H 9.380 -102 W CA 58.570 -103 E CA 59.370 -103 E CB 28.870 -103 E C 177.580 -104 D N 120.620 -104 D H 7.160 -104 D CA 55.070 -104 D CB 45.870 -104 D C 177.880 -105 E N 129.220 -105 E H 9.200 -105 E CA 60.070 -105 E CB 29.870 -105 E C 178.180 -106 K N 115.420 -106 K H 9.750 -106 K CA 56.970 -106 K CB 31.270 -106 K C 176.880 -107 N N 114.020 -107 N H 8.180 -107 N CA 53.670 -107 N CB 40.670 -107 N C 177.680 -108 K N 122.720 -108 K H 7.980 -108 K CA 61.070 -108 K C 178.880 -109 R N 120.520 -109 R H 9.170 -109 R CA 55.970 -109 R C 176.580 -110 G N 109.820 -110 G H 8.200 -110 G CA 44.870 -110 G C 173.480 -111 G N 112.320 -111 G H 7.340 -111 G CA 45.370 -111 G C 176.980 -112 R N 113.520 -112 R H 7.580 -112 R CA 51.970 -112 R CB 33.370 -112 R C 173.980 -113 W N 122.420 -113 W H 8.780 -113 W CA 57.170 -113 W CB 31.570 -113 W C 175.080 -114 L N 124.620 -114 L H 8.690 -114 L CA 54.670 -114 L CB 46.270 -114 L C 174.580 -115 I N 127.520 -115 I H 9.720 -115 I CA 59.470 -115 I CB 38.770 -115 I C 174.680 -116 T N 118.320 -116 T H 8.120 -116 T CA 60.870 -116 T CB 69.670 -116 T C 174.080 -117 L N 126.320 -117 L H 8.830 -117 L CA 54.370 -117 L CB 43.070 -117 L C 176.380 -118 N N 118.620 -118 N H 8.640 -118 N CA 52.270 -118 N CB 39.270 -118 N C 177.980 -119 K N 122.720 -119 K H 8.770 -119 K CA 59.870 -119 K CB 31.770 -119 K C 178.980 -120 Q N 118.420 -120 Q H 8.550 -120 Q CA 58.470 -120 Q CB 27.670 -121 Q H 7.870 -121 Q CA 56.570 -121 Q CB 30.770 -121 Q C 176.980 -122 R N 122.520 -122 R H 7.510 -122 R CA 59.770 -122 R CB 29.870 -123 R CA 57.970 -123 R CB 29.370 -123 R C 176.780 -124 S N 110.720 -124 S H 7.530 -124 S CA 59.870 -124 S CB 64.170 -124 S C 176.280 -125 D N 120.520 -125 D H 8.000 -125 D CA 56.270 -125 D CB 43.470 -125 D C 175.480 -126 L N 119.820 -126 L H 7.360 -126 L CA 60.470 -126 L CB 42.270 -126 L C 177.080 -127 D N 115.720 -127 D H 8.700 -127 D CA 58.070 -127 D CB 40.370 -127 D C 179.380 -128 R N 121.620 -128 R H 8.230 -128 R CA 59.470 -128 R CB 29.170 -128 R C 179.080 -129 F N 119.520 -129 F H 8.790 -129 F CA 57.670 -129 F CB 37.770 -129 F C 180.180 -130 W N 125.820 -130 W H 9.350 -130 W CA 59.970 -130 W CB 30.570 -130 W C 176.680 -131 L N 119.620 -131 L H 8.590 -131 L CA 58.570 -131 L C 178.380 -132 E N 116.120 -132 E H 8.270 -132 E CA 59.070 -132 E CB 28.970 -132 E C 179.780 -133 T N 116.420 -133 T H 7.820 -133 T CA 68.570 -133 T C 174.780 -134 L N 120.320 -134 L H 7.800 -134 L CA 58.170 -134 L CB 39.870 -134 L C 174.980 -135 L N 115.220 -135 L H 8.040 -135 L CA 57.670 -135 L CB 39.670 -135 L C 181.180 -136 C N 119.520 -136 C H 7.680 -136 C CA 62.370 -136 C CB 27.170 -136 C C 176.280 -137 L N 120.020 -137 L H 7.020 -137 L CA 58.070 -137 L C 179.080 -138 I N 110.520 -138 I H 7.680 -138 I CA 64.170 -138 I CB 36.370 -138 I C 178.180 -139 G N 107.220 -139 G H 7.550 -139 G CA 45.270 -139 G C 172.280 -140 E N 114.720 -140 E H 7.620 -140 E CA 56.270 -140 E CB 25.170 -140 E C 177.880 -141 S N 112.020 -141 S H 7.610 -141 S CA 60.370 -141 S CB 62.470 -141 S C 173.280 -142 F N 117.120 -142 F H 7.760 -142 F CA 56.770 -142 F CB 37.370 -142 F C 174.380 -143 D N 116.620 -143 D H 7.660 -143 D CA 56.270 -143 D CB 39.670 -143 D C 177.680 -144 D N 123.920 -144 D H 8.520 -144 D CA 56.870 -145 Y H 7.580 -145 Y CA 57.670 -145 Y CB 37.270 -145 Y C 176.380 -146 S N 116.920 -146 S H 7.480 -146 S CA 63.770 -147 D CA 57.270 -147 D CB 39.770 -147 D C 176.480 -148 D N 119.320 -148 D H 7.660 -148 D CA 55.670 -148 D CB 42.170 -148 D C 176.680 -149 V N 119.620 -149 V H 7.410 -149 V CA 64.570 -149 V C 175.780 -150 C N 124.520 -150 C H 9.210 -150 C CA 59.070 -150 C CB 29.770 -150 C C 172.780 -151 G N 103.520 -151 G H 7.180 -151 G CA 46.270 -151 G C 169.480 -152 A N 121.320 -152 A H 8.450 -152 A CA 50.970 -152 A CB 25.470 -152 A C 175.380 -153 V N 119.820 -153 V H 8.850 -153 V CA 61.570 -153 V CB 37.170 -153 V C 175.280 -154 V N 128.520 -154 V H 9.010 -154 V CA 57.670 -154 V CB 33.570 -154 V C 172.380 -155 N N 122.520 -155 N H 9.330 -155 N CA 51.870 -155 N CB 42.370 -155 N C 173.580 -156 V N 125.420 -156 V H 8.130 -156 V CA 62.370 -156 V CB 30.470 -156 V C 178.380 -157 R N 131.220 -157 R H 9.440 -157 R CA 52.870 -157 R CB 32.970 -157 R C 175.680 -158 A N 125.620 -158 A H 8.740 -158 A CA 54.870 -158 A C 179.380 -159 K N 112.520 -159 K H 7.820 -159 K CA 56.970 -159 K CB 32.170 -159 K C 175.980 -160 G N 109.720 -160 G H 6.870 -160 G CA 45.370 -160 G C 171.780 -161 D N 125.620 -161 D H 8.020 -161 D CA 55.170 -161 D CB 43.570 -161 D C 174.880 -162 K N 118.320 -162 K H 8.580 -162 K CA 55.170 -162 K CB 36.970 -162 K C 175.080 -163 I N 120.020 -163 I H 8.810 -163 I CA 60.670 -163 I CB 41.670 -163 I C 173.380 -164 A N 125.120 -164 A H 9.050 -164 A CA 50.870 -164 A CB 26.170 -164 A C 178.080 -165 I N 117.120 -165 I H 8.140 -165 I CA 61.370 -165 I CB 40.470 -165 I C 175.280 -166 W N 130.520 -166 W H 9.650 -166 W CA 56.770 -166 W CB 28.970 -166 W C 176.480 -167 T N 114.720 -167 T H 9.630 -167 T CA 60.970 -167 T CB 69.470 -167 T C 177.380 -168 T N 116.620 -168 T H 8.630 -168 T CA 63.770 -168 T CB 70.770 -168 T C 172.480 -169 E N 119.820 -169 E H 8.230 -169 E CA 54.670 -169 E CB 32.170 -169 E C 176.980 -170 C N 128.520 -170 C H 9.280 -170 C CA 60.470 -170 C CB 27.470 -170 C C 174.480 -171 E N 115.420 -171 E H 8.890 -171 E CA 56.270 -171 E CB 28.270 -171 E C 177.080 -172 N N 119.820 -172 N H 7.000 -172 N CA 51.170 -172 N CB 35.870 -172 N C 173.980 -173 R N 122.720 -173 R H 7.620 -173 R CA 59.970 -173 R CB 29.970 -173 R C 178.080 -174 E N 120.320 -174 E H 8.690 -174 E CA 60.070 -174 E CB 28.470 -174 E C 177.780 -175 A N 121.020 -175 A H 7.090 -175 A CA 54.270 -175 A CB 19.870 -175 A C 178.780 -176 V N 115.320 -176 V H 8.030 -176 V CA 67.870 -176 V CB 31.770 -176 V C 179.980 -177 T N 111.820 -177 T H 7.850 -177 T CA 66.670 -177 T CB 68.770 -177 T C 175.580 -178 H N 122.520 -178 H H 7.340 -178 H CA 60.870 -178 H C 176.480 -179 I N 116.120 -179 I H 8.000 -179 I CA 64.670 -179 I CB 38.370 -179 I C 176.580 -180 G N 104.020 -180 G H 7.500 -180 G CA 46.170 -180 G C 173.880 -181 R N 120.020 -181 R H 7.560 -181 R CA 59.970 -181 R CB 29.770 -181 R C 179.280 -182 V N 119.820 -182 V H 7.870 -182 V CA 66.070 -182 V CB 31.670 -182 V C 177.780 -183 Y N 120.320 -183 Y H 8.440 -183 Y CA 58.670 -183 Y CB 38.370 -183 Y C 176.480 -184 K N 116.420 -184 K H 7.930 -184 K CA 60.270 -184 K CB 32.170 -184 K C 178.780 -185 E N 117.220 -185 E H 7.320 -185 E CA 58.970 -185 E CB 29.270 -185 E C 180.180 -186 R N 121.120 -186 R H 8.520 -186 R CA 56.970 -186 R C 178.780 -187 L N 116.920 -187 L H 7.710 -187 L CA 56.170 -187 L CB 41.270 -188 G H 7.420 -189 L H 6.810 -189 L CA 52.970 -189 L CB 40.170 -191 P CA 65.370 -191 P CB 31.670 -191 P C 178.080 -192 K N 111.620 -192 K H 7.650 -192 K CA 57.270 -192 K CB 31.670 -192 K C 176.680 -193 I N 122.020 -193 I H 7.470 -193 I CA 60.070 -193 I CB 35.970 -193 I C 174.380 -194 V N 125.420 -194 V H 7.920 -194 V CA 61.070 -194 V C 176.780 -195 I N 122.420 -195 I H 8.860 -195 I CA 60.270 -195 I CB 39.770 -195 I C 174.480 -196 G N 107.920 -196 G H 8.180 -196 G CA 44.370 -196 G C 171.080 -197 Y N 123.720 -197 Y H 8.010 -197 Y CA 54.870 -197 Y CB 39.270 -197 Y C 175.180 -198 Q N 125.120 -198 Q H 7.760 -198 Q CA 52.870 -198 Q CB 31.270 -198 Q C 175.380 -199 S N 118.620 -199 S H 9.010 -199 S CA 57.070 -199 S CB 64.770 -199 S C 175.580 -200 H N 126.320 -200 H H 8.130 -200 H CA 57.770 -200 H CB 29.370 -200 H C 177.880 -201 A N 121.220 -201 A H 7.880 -201 A CA 54.670 -201 A CB 17.670 -201 A C 179.480 -202 D N 117.120 -202 D H 7.070 -202 D CA 56.470 -202 D CB 39.870 -202 D C 177.780 -203 T N 117.220 -203 T H 7.500 -203 T CA 64.970 -203 T CB 68.370 -203 T C 175.480 -204 A N 121.220 -204 A H 7.360 -204 A CA 53.470 -204 A CB 18.570 -205 T H 6.970 -205 T CA 62.070 -205 T C 174.380 -206 K N 122.420 -206 K H 7.590 -206 K CA 56.570 -207 S CA 58.470 -207 S C 175.180 -208 G N 111.320 -208 G H 8.260 -208 G CA 45.670 -209 S CA 58.970 -209 S CB 64.170 -209 S C 174.580 -210 T N 114.920 -210 T H 7.870 -210 T CA 61.870 -210 T CB 69.870 -210 T C 174.180 -211 T N 119.320 -211 T H 7.940 -211 T CA 62.470 -211 T CB 69.370 -211 T C 173.680 -212 K N 125.620 -212 K H 8.220 -212 K CA 56.070 -212 K CB 32.570 -212 K C 175.680 -213 N N 120.020 -213 N H 8.310 -213 N CA 52.870 -213 N CB 38.770 -213 N C 175.680 -214 R N 123.420 -214 R H 8.970 -214 R CA 56.770 -214 R CB 30.770 -214 R C 175.480 -215 F N 112.320 -215 F H 7.170 -215 F CA 55.470 -215 F CB 42.870 -216 V H 8.310 -217 V H 8.470 - -S2 -5 0.82843744612 E -9 0.828120535462 T -19 0.466920196533 E -23 0.523973223356 E -33 0.880523661001 H -67 0.909625309325 D -81 0.698899726261 L -99 0.860333577734 E -131 0.88104217643 L -143 0.922607300316 D -144 0.922493671128 D -149 0.835956686713 V -205 0.808896291746 T - -pH -6.80 diff --git a/train_model/shifts/R048_bmr5756.tab b/train_model/shifts/R048_bmr5756.tab deleted file mode 100644 index 1458d02..0000000 --- a/train_model/shifts/R048_bmr5756.tab +++ /dev/null @@ -1,2050 +0,0 @@ -DATA SEQUENCE VYHDGACPEVKPVDNFDWSQYHGKWWEVAKYPSPNGKYGKCGWAEYTPEGKSVKVSRYDVIHGKEYFMEGTAYPVGDSKIGKIYHSRTVGGYTKKTVFNVLSTDNKNYIIYSCRYDEDKKGHWDHWVLSRSMVLTGEAKTAVENYLIGSPVVDSQKLVYSDFSEAACKVNNSNWSHPQFEK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -2 V N 119.550 -2 V H 9.460 -2 V CA 61.170 -2 V HA 4.460 -2 V CB 35.370 -2 V HB 1.910 -2 V CG1 21.070 -2 V CG2 21.070 -2 V HG1 0.560 -2 V HG2 0.560 -2 V C 173.620 -3 Y N 128.450 -3 Y H 8.260 -3 Y CA 57.570 -3 Y HA 4.100 -3 Y CB 38.470 -3 Y HB2 0.890 -3 Y HB3 1.910 -3 Y HD1 5.590 -3 Y HD2 5.590 -3 Y HE1 6.160 -3 Y HE2 6.160 -3 Y CD1 132.570 -3 Y CE1 117.270 -3 Y CE2 117.270 -3 Y CD2 132.570 -3 Y C 174.720 -4 H N 123.950 -4 H H 7.590 -4 H CA 53.370 -4 H HA 4.080 -4 H CB 32.370 -4 H HB2 1.470 -4 H HB3 2.750 -4 H CD2 119.570 -4 H CE1 135.570 -4 H HD2 6.890 -4 H HE1 7.840 -4 H C 171.920 -5 D N 120.150 -5 D H 8.230 -5 D CA 55.370 -5 D HA 4.500 -5 D HB2 2.540 -5 D HB3 2.740 -5 D C 176.820 -6 G N 107.850 -6 G H 8.350 -6 G CA 44.670 -6 G HA2 4.450 -6 G HA3 3.980 -6 G C 175.220 -7 A N 123.350 -7 A H 8.490 -7 A CA 51.870 -7 A HA 4.160 -7 A HB 1.190 -7 A CB 19.070 -8 C H 8.200 -8 C CA 55.970 -8 C HA 3.290 -8 C CB 41.370 -8 C HB2 2.680 -8 C HB3 3.250 -9 P CD 50.570 -9 P CA 62.070 -9 P HA 4.300 -9 P CB 31.870 -9 P HB2 1.630 -9 P HB3 2.050 -9 P CG 27.170 -9 P HG2 1.800 -9 P HG3 2.000 -9 P HD2 3.070 -9 P HD3 3.800 -9 P C 175.720 -10 E N 121.050 -10 E H 8.330 -10 E CA 55.970 -10 E HA 4.240 -10 E CB 29.170 -10 E HB2 1.840 -10 E HB3 1.840 -10 E CG 35.970 -10 E HG2 2.190 -10 E HG3 2.070 -10 E C 176.020 -11 V N 120.250 -11 V H 8.050 -11 V CA 59.670 -11 V HA 4.300 -11 V CB 34.470 -11 V HB 1.740 -11 V HG1 0.640 -11 V HG2 0.500 -11 V CG1 18.970 -11 V CG2 21.570 -12 K H 8.530 -12 K CA 52.170 -12 K HA 4.830 -12 K CB 33.070 -12 K HB2 1.630 -12 K HB3 1.780 -12 K CG 24.270 -12 K HG2 1.350 -12 K HG3 1.350 -12 K CD 28.970 -12 K HD2 1.650 -12 K HD3 1.650 -12 K CE 41.870 -12 K HE2 2.950 -12 K HE3 2.950 -13 P CD 50.470 -13 P CA 61.470 -13 P HA 4.560 -13 P CB 33.070 -13 P HB2 1.890 -13 P HB3 2.130 -13 P CG 26.770 -13 P HG2 1.830 -13 P HG3 1.830 -13 P HD2 3.720 -13 P HD3 3.720 -13 P C 176.720 -14 V N 111.850 -14 V H 7.950 -14 V CA 62.070 -14 V HA 4.240 -14 V CB 31.770 -14 V HB 2.560 -14 V HG1 0.920 -14 V HG2 1.000 -14 V CG1 18.770 -14 V CG2 22.070 -14 V C 174.920 -15 D N 117.850 -15 D H 8.150 -15 D CA 52.970 -15 D HA 5.020 -15 D CB 41.170 -15 D HB2 2.540 -15 D HB3 2.910 -15 D C 175.620 -16 N N 119.250 -16 N H 7.850 -16 N CA 51.570 -16 N HA 4.760 -16 N CB 37.970 -16 N HB2 2.610 -16 N HB3 2.940 -16 N ND2 109.600 -16 N HD21 7.430 -16 N HD22 6.670 -16 N C 176.120 -17 F N 125.750 -17 F H 9.810 -17 F CA 59.570 -17 F HA 4.210 -17 F CB 38.670 -17 F HB2 3.160 -17 F HB3 2.520 -17 F HD1 7.200 -17 F HD2 7.200 -17 F HE1 6.730 -17 F HE2 6.730 -17 F CD1 131.170 -17 F CE1 131.370 -17 F CZ 130.670 -17 F HZ 7.170 -17 F CE2 131.170 -17 F CD2 131.170 -17 F C 174.620 -18 D N 125.650 -18 D H 7.420 -18 D CA 51.270 -18 D HA 4.590 -18 D CB 39.570 -18 D HB2 2.270 -18 D HB3 2.520 -18 D C 175.020 -19 W N 126.150 -19 W H 8.600 -19 W CA 59.570 -19 W HA 3.870 -19 W CB 29.670 -19 W HB2 3.410 -19 W HB3 3.220 -19 W CD1 127.170 -19 W CE3 119.970 -19 W NE1 129.000 -19 W HD1 7.210 -19 W HE3 6.700 -19 W CZ3 121.470 -19 W CZ2 115.170 -19 W HE1 10.030 -19 W HZ3 6.410 -19 W CH2 122.870 -19 W HZ2 7.530 -19 W HH2 6.840 -19 W C 174.920 -20 S N 113.350 -20 S H 8.120 -20 S CA 60.970 -20 S HA 4.140 -20 S CB 62.770 -20 S HB2 3.980 -20 S HB3 3.980 -20 S C 175.420 -21 Q N 118.950 -21 Q H 7.560 -21 Q CA 55.470 -21 Q HA 4.220 -21 Q CB 27.770 -21 Q HB2 1.810 -21 Q HB3 2.150 -21 Q CG 36.170 -21 Q HG2 2.260 -21 Q HG3 2.360 -21 Q NE2 112.800 -21 Q HE21 7.080 -21 Q HE22 6.590 -21 Q C 175.920 -22 Y N 123.950 -22 Y H 7.330 -22 Y CA 55.170 -22 Y HA 4.260 -22 Y CB 35.970 -22 Y HB2 2.020 -22 Y HB3 2.460 -22 Y HD1 5.660 -22 Y HD2 5.660 -22 Y HE1 5.840 -22 Y HE2 5.840 -22 Y CD1 130.770 -22 Y CE1 117.070 -22 Y CE2 117.070 -22 Y CD2 130.770 -22 Y C 173.120 -23 H N 116.050 -23 H H 7.990 -23 H CA 55.370 -23 H HA 4.980 -23 H HB2 3.230 -23 H HB3 3.050 -23 H CD2 119.670 -23 H CE1 135.670 -23 H HD2 6.030 -23 H HE1 7.890 -23 H C 175.420 -24 G N 113.050 -24 G H 9.200 -24 G CA 45.170 -24 G HA2 4.180 -24 G HA3 4.060 -25 K H 8.360 -25 K HA 4.970 -25 K HB2 1.400 -25 K HB3 1.400 -25 K CG 25.070 -25 K HG2 1.300 -25 K HG3 1.400 -25 K CD 28.970 -25 K HD2 1.700 -25 K HD3 1.800 -25 K CE 41.870 -25 K HE2 3.000 -25 K HE3 3.100 -26 W CD1 126.770 -26 W CE3 119.170 -26 W NE1 125.900 -26 W HD1 6.970 -26 W HE3 7.170 -26 W CZ3 121.070 -26 W CZ2 114.570 -26 W HE1 8.860 -26 W HZ3 6.570 -26 W CH2 123.570 -26 W HZ2 7.460 -26 W HH2 6.590 -27 W CD1 127.370 -27 W CE3 119.670 -27 W NE1 127.500 -27 W HD1 6.930 -27 W HE3 6.990 -27 W CZ3 121.870 -27 W CZ2 113.870 -27 W HE1 9.580 -27 W HZ3 6.740 -27 W CH2 124.170 -27 W HZ2 6.550 -27 W HH2 6.510 -28 E CA 55.570 -28 E HA 5.310 -28 E CB 30.070 -28 E HB2 2.200 -28 E HB3 2.200 -28 E CG 34.070 -28 E HG2 2.300 -28 E HG3 2.400 -28 E C 174.920 -29 V N 122.050 -29 V H 8.560 -29 V CA 63.770 -29 V HA 4.720 -29 V CB 32.270 -29 V HB 2.770 -29 V HG1 1.170 -29 V HG2 1.430 -29 V CG1 20.070 -29 V CG2 23.270 -29 V C 175.820 -30 A N 119.250 -30 A H 7.940 -30 A CA 51.370 -30 A HA 5.260 -30 A HB 0.750 -30 A CB 21.670 -30 A C 177.120 -31 K N 113.150 -31 K H 8.120 -31 K CA 55.770 -31 K HA 4.990 -31 K CB 34.070 -31 K HB2 1.900 -31 K HB3 2.020 -31 K CG 25.070 -31 K HG2 1.700 -31 K HG3 1.700 -31 K CD 28.970 -31 K HD2 1.800 -31 K HD3 1.800 -31 K CE 41.870 -31 K HE2 3.000 -31 K HE3 3.000 -32 Y H 7.490 -32 Y CA 52.770 -32 Y HA 5.270 -32 Y CB 36.170 -32 Y HB2 3.600 -32 Y HB3 3.260 -32 Y HD1 7.090 -32 Y HD2 7.090 -32 Y HE1 6.980 -32 Y HE2 6.980 -32 Y CD1 133.670 -32 Y CE1 118.270 -32 Y CE2 118.320 -32 Y CD2 133.670 -33 P CD 49.570 -33 P CA 61.970 -33 P HA 3.530 -33 P CB 32.470 -33 P HB2 1.690 -33 P HB3 1.690 -33 P CG 27.370 -33 P HG2 1.760 -33 P HG3 1.760 -33 P HD2 3.170 -33 P HD3 4.140 -34 S H 6.450 -34 S CA 56.670 -34 S HA 5.150 -34 S CB 64.370 -34 S HB2 3.980 -34 S HB3 3.980 -35 P CD 51.270 -35 P CA 64.170 -35 P HA 4.500 -35 P CB 32.470 -35 P HB2 1.940 -35 P HB3 2.470 -35 P CG 27.670 -35 P HG2 2.080 -35 P HG3 2.210 -35 P HD2 3.760 -35 P HD3 4.210 -36 N N 115.350 -36 N H 8.670 -36 N CA 53.570 -36 N HA 4.530 -36 N HB2 2.920 -36 N HB3 2.920 -36 N ND2 112.500 -36 N HD21 7.580 -36 N HD22 6.950 -36 N C 176.120 -37 G N 105.950 -37 G H 8.470 -37 G CA 46.170 -37 G HA2 4.110 -37 G HA3 3.860 -37 G C 174.820 -38 K N 121.750 -38 K H 7.520 -38 K CA 55.170 -38 K HA 4.180 -38 K CB 30.170 -38 K HB2 1.570 -38 K HB3 1.730 -38 K CG 25.070 -38 K HG2 1.240 -38 K HG3 1.150 -38 K CD 28.970 -38 K HD2 1.540 -38 K HD3 1.540 -38 K CE 41.870 -38 K HE2 2.830 -38 K HE3 2.830 -38 K C 173.820 -39 Y N 117.550 -39 Y H 7.830 -39 Y CA 56.170 -39 Y HA 4.490 -39 Y HB2 3.140 -39 Y HB3 2.890 -39 Y HD1 6.980 -39 Y HD2 6.980 -39 Y HE1 6.880 -39 Y HE2 6.880 -39 Y CD1 133.370 -39 Y CE1 118.270 -39 Y CE2 118.190 -39 Y CD2 133.370 -39 Y C 173.120 -40 G N 110.850 -40 G H 9.050 -40 G CA 44.270 -40 G HA2 4.440 -40 G HA3 3.910 -40 G C 173.720 -41 K N 119.450 -41 K H 8.310 -41 K CA 54.770 -41 K HA 4.820 -41 K CB 34.270 -41 K HB2 1.500 -41 K HB3 2.290 -41 K CG 25.270 -41 K HG2 1.430 -41 K HG3 1.430 -41 K CD 28.970 -41 K HD2 1.730 -41 K HD3 1.730 -41 K CE 41.870 -41 K HE2 3.000 -41 K HE3 3.100 -41 K C 174.320 -42 C N 122.150 -42 C H 9.180 -42 C CA 57.270 -42 C HA 4.970 -42 C HB2 2.410 -42 C HB3 3.880 -42 C C 172.420 -43 G N 111.050 -43 G H 8.730 -43 G CA 46.070 -43 G HA2 5.320 -43 G HA3 3.880 -43 G C 173.320 -44 W N 116.550 -44 W H 8.580 -44 W CA 56.170 -44 W HA 5.160 -44 W CB 31.870 -44 W HB2 3.310 -44 W HB3 2.730 -44 W CD1 126.770 -44 W CE3 120.270 -44 W NE1 130.500 -44 W HD1 6.750 -44 W HE3 7.000 -44 W CZ3 121.970 -44 W CZ2 114.770 -44 W HE1 9.620 -44 W HZ3 7.110 -44 W CH2 124.370 -44 W HZ2 6.670 -44 W HH2 6.880 -44 W C 173.020 -45 A N 121.450 -45 A H 9.410 -45 A CA 50.470 -45 A HA 5.270 -45 A HB 1.020 -45 A CB 23.570 -45 A C 174.920 -46 E N 120.350 -46 E H 8.940 -46 E CA 54.670 -46 E HA 5.090 -46 E CB 33.070 -46 E HB2 1.890 -46 E HB3 1.990 -46 E CG 34.070 -46 E HG2 2.000 -46 E HG3 2.000 -46 E C 175.320 -47 Y N 125.950 -47 Y H 8.680 -47 Y CA 55.770 -47 Y HA 5.410 -47 Y CB 39.870 -47 Y HB2 2.420 -47 Y HB3 2.510 -47 Y HD1 6.540 -47 Y HD2 6.540 -47 Y HE1 6.070 -47 Y HE2 6.070 -47 Y CD1 131.870 -47 Y CE1 118.470 -47 Y CE2 118.460 -47 Y CD2 131.870 -48 T H 9.390 -48 T CA 59.670 -48 T HA 5.050 -48 T CB 71.070 -48 T HB 4.100 -48 T HG2 1.290 -48 T CG2 20.990 -49 P CD 51.670 -49 P CA 63.970 -49 P HA 4.710 -49 P CB 32.470 -49 P HB2 2.520 -49 P HB3 2.110 -49 P CG 27.370 -49 P HG2 1.960 -49 P HG3 2.170 -49 P HD2 3.950 -49 P HD3 3.950 -49 P C 174.320 -50 E N 125.450 -50 E H 8.650 -50 E CA 55.670 -50 E HA 4.550 -50 E HB2 1.960 -50 E HB3 1.880 -50 E CG 36.370 -50 E HG2 2.150 -50 E HG3 2.260 -50 E C 175.620 -51 G N 115.150 -51 G H 8.810 -51 G CA 46.870 -51 G HA2 4.180 -51 G HA3 3.690 -51 G C 175.220 -52 K N 127.550 -52 K H 8.950 -52 K CA 56.570 -52 K HA 4.440 -52 K CB 32.370 -52 K HB2 1.760 -52 K HB3 1.970 -52 K CG 25.070 -52 K HG2 1.450 -52 K HG3 1.450 -52 K CD 28.970 -52 K HD2 1.670 -52 K HD3 1.670 -52 K CE 41.870 -52 K HE2 2.930 -52 K HE3 2.930 -52 K C 175.520 -53 S N 112.650 -53 S H 7.930 -53 S CA 56.970 -53 S HA 5.540 -53 S CB 66.170 -53 S HB2 4.110 -53 S HB3 3.990 -53 S HG 5.440 -53 S C 174.120 -54 V N 117.250 -54 V H 9.560 -54 V CA 60.670 -54 V HA 4.940 -54 V CB 35.370 -54 V HB 1.990 -54 V CG1 21.870 -54 V CG2 21.870 -54 V HG1 0.920 -54 V HG2 0.920 -54 V C 174.720 -55 K N 125.850 -55 K H 9.110 -55 K CA 56.170 -55 K HA 4.730 -55 K CB 32.570 -55 K HB2 1.980 -55 K HB3 1.870 -55 K CG 24.770 -55 K HG2 1.430 -55 K HG3 1.570 -55 K CD 29.570 -55 K HD2 1.550 -55 K HD3 1.560 -55 K CE 41.870 -55 K HE2 2.920 -55 K HE3 2.940 -55 K C 175.620 -56 V N 126.650 -56 V H 8.850 -56 V CA 61.070 -56 V HA 4.370 -56 V CB 33.670 -56 V HB 1.590 -56 V HG1 0.550 -56 V HG2 0.700 -56 V CG1 21.070 -56 V CG2 21.070 -56 V C 175.120 -57 S N 123.750 -57 S H 8.680 -57 S CA 56.970 -57 S HA 4.990 -57 S CB 64.070 -57 S HB2 3.920 -57 S HB3 3.820 -57 S C 172.620 -58 R N 125.450 -58 R H 8.770 -58 R CA 54.370 -58 R HA 4.750 -58 R CB 33.270 -58 R HB2 1.760 -58 R HB3 1.360 -58 R CG 28.470 -58 R HG2 1.340 -58 R HG3 1.340 -58 R CD 41.670 -58 R HD2 2.850 -58 R HD3 2.850 -58 R C 173.320 -59 Y N 124.250 -59 Y H 8.230 -59 Y CA 55.870 -59 Y HA 4.950 -59 Y CB 41.470 -59 Y HB2 2.000 -59 Y HB3 2.500 -59 Y HD1 6.130 -59 Y HD2 6.130 -59 Y HE1 6.430 -59 Y HE2 6.430 -59 Y CD1 133.370 -59 Y CE1 117.370 -59 Y CE2 117.340 -59 Y CD2 133.370 -60 D H 8.000 -60 D CA 53.070 -60 D HA 4.930 -60 D CB 45.670 -60 D HB2 2.330 -60 D HB3 2.100 -61 V CA 62.070 -61 V HA 4.640 -61 V CB 33.570 -61 V HB 2.120 -61 V HG1 0.680 -61 V HG2 1.100 -61 V CG1 21.570 -61 V CG2 21.970 -61 V C 176.620 -62 I N 127.850 -62 I H 9.190 -62 I CA 60.970 -62 I HA 4.030 -62 I CB 39.470 -62 I HB 1.660 -62 I HG2 0.330 -62 I CG2 16.370 -62 I CG1 26.570 -62 I HG12 1.100 -62 I HG13 1.100 -62 I HD1 0.180 -62 I CD1 12.570 -62 I C 175.920 -63 H N 128.850 -63 H H 9.780 -63 H CA 56.770 -63 H HA 4.280 -63 H HB2 2.800 -63 H HB3 2.800 -63 H CD2 119.270 -63 H CE1 136.670 -63 H HD2 7.070 -63 H HE1 8.050 -63 H C 175.520 -64 G N 103.020 -64 G H 8.390 -64 G CA 45.470 -64 G HA2 4.160 -64 G HA3 3.910 -64 G C 173.220 -65 K N 120.750 -65 K H 7.780 -65 K CA 54.270 -65 K HA 4.720 -65 K CB 34.670 -65 K HB2 1.780 -65 K HB3 1.780 -65 K CG 24.970 -65 K HG2 1.230 -65 K HG3 1.410 -65 K CD 28.970 -65 K HD2 1.660 -65 K HD3 1.660 -65 K CE 41.870 -65 K HE2 2.930 -65 K HE3 2.930 -65 K C 174.420 -66 E N 122.850 -66 E H 8.670 -66 E CA 56.570 -66 E HA 4.430 -66 E CB 31.670 -66 E HB2 1.990 -66 E HB3 1.810 -66 E CG 37.870 -66 E HG2 2.130 -66 E HG3 2.340 -66 E C 178.820 -67 Y N 124.350 -67 Y H 8.740 -67 Y CA 57.670 -67 Y HA 4.500 -67 Y CB 40.870 -67 Y HB2 2.620 -67 Y HB3 2.650 -67 Y HD1 6.980 -67 Y HD2 6.980 -67 Y HE1 6.700 -67 Y HE2 6.700 -67 Y CD1 133.470 -67 Y CE1 117.970 -67 Y CE2 117.990 -67 Y CD2 133.470 -67 Y C 173.120 -68 F N 122.550 -68 F H 8.250 -68 F CA 55.570 -68 F HA 5.300 -68 F CB 42.070 -68 F HB2 2.810 -68 F HB3 2.810 -68 F HD1 6.940 -68 F HD2 6.940 -68 F HE1 7.120 -68 F HE2 7.120 -68 F CD1 133.270 -68 F CE1 131.170 -68 F CZ 129.770 -68 F HZ 7.230 -68 F CE2 133.270 -68 F CD2 133.270 -68 F C 174.820 -69 M N 123.950 -69 M H 8.430 -69 M CA 54.570 -69 M HA 4.470 -69 M CB 35.870 -69 M HB2 1.760 -69 M HB3 1.760 -69 M CG 31.670 -69 M HG2 2.320 -69 M HG3 2.320 -69 M C 173.420 -70 E N 123.350 -70 E H 8.440 -70 E CA 54.370 -70 E HA 5.410 -70 E HB2 1.970 -70 E HB3 2.030 -70 E CG 36.570 -70 E HG2 2.170 -70 E HG3 2.170 -70 E C 175.920 -71 G N 110.750 -71 G H 8.670 -71 G CA 45.270 -71 G HA2 4.640 -71 G HA3 4.110 -71 G C 172.720 -72 T N 116.650 -72 T H 8.940 -72 T CA 61.270 -72 T HA 5.440 -72 T CB 72.370 -72 T HB 4.080 -72 T HG2 1.320 -72 T C 174.920 -73 A N 126.250 -73 A H 9.580 -73 A CA 50.570 -73 A HA 6.040 -73 A HB 1.370 -73 A CB 22.170 -74 Y H 8.410 -74 Y CA 55.270 -74 Y HA 5.210 -74 Y CB 36.770 -74 Y HB2 2.930 -74 Y HB3 3.390 -74 Y HD1 6.970 -74 Y HD2 6.970 -74 Y HE1 6.650 -74 Y HE2 6.650 -74 Y CD1 134.370 -74 Y CE1 117.770 -74 Y CE2 117.810 -74 Y CD2 134.370 -75 P CD 50.470 -75 P CA 63.270 -75 P HA 4.310 -75 P CB 31.970 -75 P HB2 2.170 -75 P HB3 1.710 -75 P CG 27.370 -75 P HG2 1.910 -75 P HG3 1.910 -75 P HD2 3.350 -75 P HD3 3.630 -75 P C 176.120 -76 V N 121.550 -76 V H 7.810 -76 V CA 64.670 -76 V HA 3.620 -76 V HB 1.350 -76 V HG1 0.650 -76 V HG2 -0.150 -76 V CG1 20.770 -76 V CG2 21.470 -76 V C 177.020 -77 G N 109.050 -77 G H 8.390 -77 G CA 44.970 -77 G HA2 4.190 -77 G HA3 3.480 -77 G C 172.720 -78 D N 129.750 -78 D H 8.620 -78 D CA 55.070 -78 D HA 4.440 -78 D CB 42.170 -78 D HB2 2.690 -78 D HB3 2.690 -78 D C 175.220 -79 S N 124.450 -79 S H 8.790 -79 S CA 60.970 -79 S HA 4.080 -79 S CB 62.870 -79 S HB2 3.710 -79 S HB3 3.980 -79 S C 174.120 -80 K N 118.750 -80 K H 8.230 -80 K CA 56.970 -80 K HA 5.140 -80 K CB 32.370 -80 K HB2 1.890 -80 K HB3 1.740 -80 K CG 25.070 -80 K HG2 1.550 -80 K HG3 1.550 -80 K CD 28.970 -80 K HD2 1.730 -80 K HD3 1.800 -80 K CE 41.870 -80 K HE2 2.900 -80 K HE3 3.040 -80 K C 177.420 -81 I N 117.550 -81 I H 7.630 -81 I CA 58.870 -81 I HA 4.550 -81 I HB 2.190 -81 I HG2 0.880 -81 I CG2 17.670 -81 I CG1 27.270 -81 I HG12 1.550 -81 I HG13 1.360 -81 I HD1 0.880 -81 I CD1 11.270 -81 I C 178.920 -82 G N 114.450 -82 G H 9.140 -82 G CA 48.070 -82 G HA2 3.810 -82 G HA3 3.050 -82 G C 172.420 -83 K N 126.550 -83 K H 8.710 -83 K CA 56.070 -83 K HA 4.670 -83 K CB 34.570 -83 K HB2 1.350 -83 K HB3 1.360 -83 K CG 25.070 -83 K HG2 1.090 -83 K HG3 1.150 -83 K CD 28.970 -83 K HD2 1.500 -83 K HD3 1.520 -83 K CE 41.870 -83 K HE2 2.800 -83 K HE3 2.820 -83 K C 175.120 -84 I N 128.450 -84 I H 8.710 -84 I CA 60.970 -84 I HA 4.090 -84 I CB 42.470 -84 I HB 0.850 -84 I HG2 0.970 -84 I CG2 17.070 -84 I CG1 27.670 -84 I HG12 1.300 -84 I HG13 1.200 -84 I HD1 0.680 -84 I CD1 13.070 -84 I C 174.120 -85 Y N 125.250 -85 Y H 9.070 -85 Y CA 57.670 -85 Y HA 5.160 -85 Y CB 39.370 -85 Y HB2 2.090 -85 Y HB3 2.270 -85 Y HD1 6.840 -85 Y HD2 6.840 -85 Y HE1 6.640 -85 Y HE2 6.640 -85 Y CD1 133.370 -85 Y CE1 117.870 -85 Y CE2 117.930 -85 Y CD2 133.370 -85 Y C 175.720 -86 H N 120.750 -86 H H 9.240 -86 H CA 54.970 -86 H HA 5.320 -86 H CB 32.570 -86 H HB2 2.820 -86 H HB3 3.000 -86 H CD2 121.470 -86 H CE1 135.770 -86 H HD2 6.820 -86 H HE1 8.310 -86 H C 174.820 -87 S N 121.050 -87 S H 9.270 -87 S CA 56.470 -87 S HA 5.420 -87 S CB 65.270 -87 S HB2 3.780 -87 S HB3 3.500 -87 S C 172.920 -88 R N 123.350 -88 R H 8.540 -88 R CA 54.870 -88 R HA 4.870 -88 R CB 33.570 -88 R HB2 1.870 -88 R HB3 1.870 -88 R CG 26.770 -88 R HG2 1.600 -88 R HG3 1.600 -88 R CD 43.770 -88 R HD2 3.020 -88 R HD3 3.130 -88 R C 173.420 -89 T N 120.750 -89 T H 8.960 -89 T CA 61.870 -89 T HA 4.970 -89 T CB 69.570 -89 T HB 3.890 -89 T HG2 1.020 -89 T CG2 21.270 -89 T C 173.920 -90 V N 127.050 -90 V H 8.820 -90 V CA 61.470 -90 V HA 4.300 -90 V HB 2.000 -90 V CG1 20.470 -90 V CG2 20.470 -90 V HG1 0.910 -90 V HG2 0.910 -90 V C 176.720 -91 G N 118.150 -91 G H 9.210 -91 G CA 46.770 -91 G HA2 3.840 -91 G HA3 3.840 -91 G C 175.020 -92 G N 106.250 -92 G H 8.370 -92 G CA 44.670 -92 G HA2 3.950 -92 G HA3 3.560 -92 G C 172.720 -93 Y N 120.450 -93 Y H 7.780 -93 Y CA 56.970 -93 Y HA 4.830 -93 Y CB 40.570 -93 Y HB2 2.900 -93 Y HB3 3.080 -93 Y HD1 7.150 -93 Y HD2 7.150 -93 Y HE1 6.810 -93 Y HE2 6.810 -93 Y CD1 133.570 -93 Y CE1 118.070 -93 Y CE2 118.120 -93 Y CD2 133.570 -93 Y C 174.520 -94 T N 120.950 -94 T H 8.700 -94 T CA 62.470 -94 T HA 4.740 -94 T CB 69.570 -94 T HB 3.890 -94 T HG2 1.030 -94 T CG2 21.570 -94 T C 173.520 -95 K N 128.250 -95 K H 8.940 -95 K CA 54.870 -95 K HA 4.620 -95 K CB 34.670 -95 K HB2 1.840 -95 K HB3 1.710 -95 K CG 24.770 -95 K HG2 1.410 -95 K HG3 1.410 -95 K CD 28.970 -95 K HD2 1.700 -95 K HD3 1.700 -95 K CE 41.870 -95 K HE2 2.920 -95 K HE3 3.050 -95 K C 174.720 -96 K N 126.150 -96 K H 8.810 -96 K CA 55.070 -96 K HA 5.410 -96 K CB 34.770 -96 K HB2 1.640 -96 K HB3 1.550 -96 K CG 24.370 -96 K HG2 1.170 -96 K HG3 1.170 -96 K CD 28.970 -96 K HD2 1.240 -96 K HD3 1.030 -96 K CE 41.070 -96 K HE2 2.410 -96 K HE3 2.410 -96 K C 175.620 -97 T N 118.350 -97 T H 9.080 -97 T CA 60.570 -97 T HA 4.800 -97 T CB 71.870 -97 T HB 4.270 -97 T HG2 1.260 -97 T CG2 21.770 -98 V N 122.550 -98 V H 8.720 -98 V CA 61.970 -98 V HA 4.700 -98 V CB 33.570 -98 V HB 1.960 -98 V HG1 0.670 -98 V HG2 0.870 -98 V CG1 21.470 -98 V CG2 22.470 -99 F N 128.250 -99 F H 9.720 -99 F CA 55.570 -99 F HA 5.010 -99 F CB 41.070 -99 F HB2 2.980 -99 F HB3 2.980 -99 F HD1 6.850 -99 F HD2 6.850 -99 F HE1 6.870 -99 F HE2 6.870 -99 F CD1 132.170 -99 F CE1 131.070 -99 F CZ 130.470 -99 F HZ 6.960 -99 F CE2 132.170 -99 F CD2 132.170 -100 N N 119.350 -100 N H 9.250 -100 N CA 51.670 -100 N HA 5.540 -100 N CB 43.370 -100 N HB2 1.920 -100 N HB3 2.680 -100 N ND2 111.000 -100 N HD21 7.110 -100 N HD22 6.610 -100 N C 174.320 -101 V N 123.150 -101 V H 9.310 -101 V CA 62.070 -101 V HA 4.120 -101 V CB 31.170 -101 V HB 1.660 -101 V CG1 19.670 -101 V CG2 19.670 -101 V HG1 0.240 -101 V HG2 0.240 -101 V C 174.720 -102 L N 126.050 -102 L H 8.540 -102 L CA 55.370 -102 L HA 4.120 -102 L CB 41.370 -102 L HB2 1.560 -102 L HB3 1.010 -102 L CG 26.570 -102 L HG 1.400 -102 L HD1 0.440 -102 L HD2 0.600 -102 L CD1 21.070 -102 L CD2 25.070 -102 L C 177.320 -103 S N 107.750 -103 S H 6.870 -103 S CA 56.870 -103 S HA 4.290 -103 S CB 63.270 -103 S HB2 2.820 -103 S HB3 2.820 -103 S C 172.420 -104 T N 121.250 -104 T H 8.520 -104 T CA 61.270 -104 T HA 3.830 -104 T CB 68.170 -104 T HB 4.370 -104 T HG2 1.050 -104 T CG2 17.670 -104 T C 169.820 -105 D N 123.550 -105 D H 6.850 -105 D CA 52.670 -105 D HA 4.840 -105 D CB 40.670 -105 D HB2 2.770 -105 D HB3 3.200 -105 D C 176.420 -106 N N 115.150 -106 N H 9.520 -106 N CA 54.970 -106 N HA 4.270 -106 N CB 38.270 -106 N HB2 2.800 -106 N HB3 3.020 -106 N ND2 113.700 -106 N HD21 7.440 -106 N HD22 6.880 -106 N C 174.120 -107 K N 113.450 -107 K H 7.990 -107 K CA 59.170 -107 K HA 4.380 -107 K CB 36.770 -107 K HB2 1.540 -107 K HB3 1.650 -107 K CG 24.370 -107 K HG2 1.300 -107 K HG3 1.330 -107 K CD 28.670 -107 K HD2 1.680 -107 K HD3 1.680 -107 K CE 41.870 -107 K HE2 2.940 -107 K HE3 2.940 -107 K C 174.620 -108 N N 118.450 -108 N H 10.990 -108 N CA 55.370 -108 N HA 5.090 -108 N CB 42.570 -108 N HB2 3.520 -108 N HB3 3.080 -108 N ND2 117.800 -108 N HD21 8.450 -108 N HD22 7.290 -108 N C 175.220 -109 Y N 117.150 -109 Y H 8.540 -109 Y CA 57.370 -109 Y HA 6.500 -109 Y CB 42.370 -109 Y HB2 3.200 -109 Y HB3 2.850 -109 Y HD1 6.870 -109 Y HD2 6.870 -109 Y HE1 6.670 -109 Y HE2 6.670 -109 Y CD1 133.270 -109 Y CE1 117.770 -109 Y CE2 117.820 -109 Y CD2 133.270 -109 Y C 172.920 -110 I N 122.450 -110 I H 9.130 -110 I CA 62.170 -110 I HA 4.040 -110 I CB 44.870 -110 I HB 1.290 -110 I HG2 0.700 -110 I CG2 17.670 -110 I CG1 28.670 -110 I HG12 0.590 -110 I HG13 1.250 -110 I HD1 -0.170 -110 I CD1 12.770 -111 I H 8.650 -111 I HA 5.040 -111 I HB 1.540 -111 I HG2 0.700 -111 I CG2 16.170 -111 I CG1 28.770 -111 I HG12 0.770 -111 I HG13 1.230 -111 I HD1 0.960 -111 I CD1 14.270 -113 Y CA 56.770 -113 Y HA 5.550 -113 Y CB 44.170 -113 Y HB2 2.260 -113 Y HB3 2.890 -113 Y HD1 6.760 -113 Y HD2 6.760 -113 Y HE1 6.590 -113 Y HE2 6.590 -113 Y CD1 132.470 -113 Y CE1 117.170 -113 Y CE2 117.190 -113 Y CD2 132.470 -113 Y C 174.420 -114 S N 124.350 -114 S H 8.740 -114 S CA 56.670 -114 S HA 4.760 -114 S CB 67.370 -114 S HB2 3.800 -114 S HB3 3.990 -114 S C 170.620 -115 C N 120.250 -115 C H 8.800 -115 C CA 56.270 -115 C HA 5.250 -115 C CB 45.070 -115 C HB2 2.920 -115 C HB3 3.510 -115 C C 172.820 -116 R N 130.050 -116 R H 9.170 -116 R CA 54.470 -116 R HA 5.050 -116 R CB 33.170 -116 R HB2 2.110 -116 R HB3 1.980 -116 R CG 27.470 -116 R HG2 1.790 -116 R HG3 1.790 -116 R CD 43.370 -116 R HD2 3.150 -116 R HD3 3.320 -116 R C 174.320 -117 Y N 127.350 -117 Y H 9.320 -117 Y CA 58.470 -117 Y HA 4.850 -117 Y CB 40.070 -117 Y HB2 3.200 -117 Y HB3 3.070 -117 Y HD1 7.130 -117 Y HD2 7.130 -117 Y HE1 6.640 -117 Y HE2 6.640 -117 Y CD1 133.470 -117 Y CE1 117.870 -117 Y CE2 117.910 -117 Y CD2 133.470 -117 Y C 174.220 -118 D N 129.350 -118 D H 8.930 -118 D CA 52.670 -118 D HA 4.840 -118 D CB 42.870 -118 D HB2 2.970 -118 D HB3 2.540 -118 D C 175.320 -119 E N 124.350 -119 E H 8.880 -119 E CA 58.670 -119 E HA 3.940 -119 E CB 29.770 -119 E HB2 2.150 -119 E HB3 2.150 -119 E CG 35.770 -119 E HG2 2.460 -119 E HG3 2.460 -119 E C 177.420 -120 D N 117.950 -120 D H 8.280 -120 D CA 56.470 -120 D HA 4.520 -120 D CB 41.070 -120 D HB2 2.800 -120 D HB3 2.710 -120 D C 177.320 -121 K N 117.150 -121 K H 7.660 -121 K CA 56.370 -121 K HA 4.080 -121 K CB 32.770 -121 K HB2 2.030 -121 K HB3 1.440 -121 K CG 24.770 -121 K HG2 1.300 -121 K HG3 1.300 -121 K CD 28.970 -121 K HD2 1.700 -121 K HD3 1.800 -121 K CE 41.870 -121 K HE2 2.900 -121 K HE3 2.970 -121 K C 176.120 -122 K N 116.250 -122 K H 8.160 -122 K CA 56.670 -122 K HA 4.040 -122 K HB2 2.210 -122 K HB3 1.880 -122 K CG 24.770 -122 K HG2 1.400 -122 K HG3 1.400 -122 K CD 28.970 -122 K HD2 1.700 -122 K HD3 1.700 -122 K CE 42.070 -122 K HE2 2.930 -122 K HE3 3.070 -122 K C 176.120 -123 G N 107.050 -123 G H 7.300 -123 G CA 44.870 -123 G HA2 5.190 -123 G HA3 4.100 -123 G C 171.320 -124 H N 112.550 -124 H H 8.780 -124 H CA 53.770 -124 H HA 5.750 -124 H CB 33.670 -124 H HB2 3.380 -124 H HB3 2.980 -124 H CD2 121.070 -124 H CE1 137.770 -124 H HD2 7.120 -124 H HE1 8.070 -124 H C 170.520 -125 W N 119.750 -125 W H 9.150 -125 W CA 54.870 -125 W HA 5.340 -125 W CB 31.370 -125 W HB2 3.120 -125 W HB3 3.120 -125 W CD1 126.770 -125 W CE3 120.570 -125 W NE1 130.800 -125 W HD1 7.090 -125 W HE3 7.200 -125 W CZ3 122.170 -125 W CZ2 114.870 -125 W HE1 11.130 -125 W HZ3 7.010 -125 W CH2 124.470 -125 W HZ2 7.300 -125 W HH2 7.130 -125 W C 176.720 -126 D N 124.850 -126 D H 9.720 -126 D CA 52.470 -126 D HA 5.650 -126 D CB 44.870 -126 D HB2 3.220 -126 D HB3 2.840 -127 H H 8.690 -127 H HA 5.130 -127 H HB2 3.220 -127 H HB3 2.860 -127 H CD2 120.270 -127 H CE1 136.270 -127 H HD2 6.630 -127 H HE1 8.180 -129 W CD1 126.770 -129 W CE3 119.570 -129 W NE1 127.500 -129 W HD1 6.790 -129 W HE3 6.830 -129 W CZ3 121.070 -129 W CZ2 113.270 -129 W HE1 9.670 -129 W HZ3 6.620 -129 W CH2 123.970 -129 W HZ2 7.080 -129 W HH2 6.630 -130 V CA 61.370 -130 V HA 4.920 -130 V CB 32.970 -130 V HB 2.190 -130 V HG1 0.800 -130 V HG2 1.000 -130 V CG1 19.970 -130 V CG2 20.870 -130 V C 172.320 -131 L N 125.950 -131 L H 9.600 -131 L CA 52.670 -131 L HA 5.980 -131 L CB 45.170 -131 L HB2 1.300 -131 L HB3 1.850 -131 L CG 27.070 -131 L HG 1.820 -131 L HD1 0.740 -131 L HD2 0.980 -131 L CD1 25.870 -131 L CD2 22.070 -131 L C 177.220 -132 S N 114.350 -132 S H 9.880 -132 S CA 55.370 -132 S HA 6.250 -132 S CB 66.670 -132 S HB2 4.260 -132 S HB3 3.870 -132 S C 175.720 -133 R N 127.850 -133 R H 8.560 -133 R CA 57.770 -133 R HA 3.980 -133 R CB 30.870 -133 R HB2 1.850 -133 R HB3 1.930 -133 R CG 27.370 -133 R HG2 1.500 -133 R HG3 1.600 -133 R CD 43.470 -133 R HD2 3.000 -133 R HD3 3.100 -133 R C 176.320 -134 S N 112.050 -134 S H 8.080 -134 S CA 56.070 -134 S HA 4.750 -134 S CB 64.970 -134 S HB2 3.780 -134 S HB3 3.870 -134 S C 174.220 -135 M N 122.450 -135 M H 8.150 -135 M CA 58.670 -135 M CB 33.670 -135 M HB2 2.000 -135 M HB3 2.100 -135 M CG 34.070 -135 M HG2 2.300 -135 M HG3 2.400 -135 M C 173.520 -136 V N 111.650 -136 V H 7.020 -136 V CA 59.770 -136 V HA 4.180 -136 V CB 34.270 -136 V HB 1.790 -136 V HG1 0.880 -136 V HG2 0.830 -136 V CG1 20.670 -136 V CG2 20.670 -136 V C 176.320 -137 L N 128.850 -137 L H 9.140 -137 L CA 55.070 -137 L HA 4.400 -137 L CB 42.970 -137 L HB2 1.240 -137 L HB3 1.730 -137 L CG 26.970 -137 L HG 1.740 -137 L HD1 1.010 -137 L HD2 0.980 -137 L CD1 25.770 -137 L CD2 24.170 -137 L C 176.020 -138 T N 115.750 -138 T H 8.560 -138 T CA 60.370 -138 T HA 4.550 -138 T HB 4.210 -138 T HG2 1.150 -138 T CG2 20.870 -138 T C 174.920 -139 G N 109.450 -139 G H 8.680 -139 G CA 46.570 -139 G HA2 4.010 -139 G HA3 3.830 -139 G C 175.520 -140 E N 124.350 -140 E H 8.970 -140 E CA 59.170 -140 E HA 4.100 -140 E CB 29.170 -140 E HB2 2.110 -140 E HB3 2.110 -140 E CG 36.470 -140 E HG2 2.400 -140 E HG3 2.400 -140 E C 178.720 -141 A N 123.050 -141 A H 8.280 -141 A CA 55.170 -141 A HA 4.260 -141 A HB 1.630 -141 A CB 19.170 -141 A C 177.920 -142 K N 117.450 -142 K H 7.160 -142 K CA 59.670 -142 K HA 3.610 -142 K CB 31.970 -142 K HB2 1.910 -142 K HB3 1.230 -142 K CG 24.670 -142 K HG2 1.210 -142 K HG3 1.530 -142 K CD 28.970 -142 K HD2 1.710 -142 K HD3 1.710 -142 K CE 41.870 -142 K HE2 2.930 -142 K HE3 2.930 -142 K C 177.620 -143 T N 114.350 -143 T H 7.760 -143 T CA 65.970 -143 T HA 3.840 -143 T CB 68.870 -143 T HB 4.070 -143 T HG2 1.220 -143 T CG2 22.070 -143 T C 175.520 -144 A N 123.950 -144 A H 8.060 -144 A CA 55.270 -144 A HA 4.100 -144 A HB 1.560 -144 A CB 18.070 -144 A C 181.020 -145 V N 119.850 -145 V H 8.020 -145 V CA 66.770 -145 V HA 3.240 -145 V CB 31.670 -145 V HB 1.990 -145 V HG1 0.810 -145 V HG2 0.270 -145 V CG1 21.070 -145 V CG2 23.170 -145 V C 177.420 -146 E N 118.450 -146 E H 8.380 -146 E CA 60.070 -146 E HA 3.850 -146 E CB 28.970 -146 E HB2 1.950 -146 E HB3 2.080 -146 E CG 36.570 -146 E HG2 2.180 -146 E HG3 2.440 -146 E C 178.920 -147 N N 116.250 -147 N H 8.550 -147 N CA 55.470 -147 N HA 4.420 -147 N CB 37.870 -147 N HB2 2.920 -147 N HB3 2.720 -147 N ND2 111.500 -147 N HD21 7.540 -147 N HD22 6.900 -147 N C 178.020 -148 Y N 120.750 -148 Y H 8.030 -148 Y CA 62.070 -148 Y HA 3.990 -148 Y CB 37.770 -148 Y HB2 2.950 -148 Y HB3 3.250 -148 Y HD1 7.010 -148 Y HD2 7.010 -148 Y HE1 6.650 -148 Y HE2 6.650 -148 Y CD1 133.270 -148 Y CE1 118.170 -148 Y CE2 118.200 -148 Y CD2 133.270 -148 Y C 177.920 -149 L N 117.550 -149 L H 8.410 -149 L CA 57.870 -149 L HA 3.660 -149 L CB 41.770 -149 L HB2 2.030 -149 L HB3 1.320 -149 L CG 26.170 -149 L HG 2.170 -149 L HD1 0.820 -149 L HD2 0.850 -149 L CD1 26.470 -149 L CD2 22.970 -149 L C 179.320 -150 I N 116.750 -150 I H 7.890 -150 I CA 63.770 -150 I HA 3.880 -150 I HB 1.850 -150 I HG2 0.900 -150 I CG2 17.070 -150 I CG1 28.670 -150 I HG12 1.600 -150 I HG13 1.250 -150 I HD1 0.850 -150 I CD1 13.370 -150 I C 177.320 -151 G N 105.750 -151 G H 7.070 -151 G CA 44.470 -151 G HA2 4.200 -151 G HA3 3.630 -152 S H 7.000 -152 S CA 55.670 -152 S HA 4.390 -152 S CB 64.670 -152 S HB2 3.480 -152 S HB3 3.740 -153 P CD 50.870 -153 P CA 63.070 -153 P HA 4.640 -153 P CB 31.970 -153 P HB2 1.980 -153 P HB3 2.260 -153 P CG 26.770 -153 P HG2 1.880 -153 P HG3 2.080 -153 P HD2 3.760 -153 P HD3 4.030 -153 P C 176.420 -154 V N 113.950 -154 V H 7.310 -154 V CA 62.270 -154 V HA 4.050 -154 V CB 33.570 -154 V HB 1.600 -154 V HG1 0.460 -154 V HG2 0.350 -154 V CG1 20.570 -154 V CG2 20.870 -154 V C 174.620 -155 V N 119.350 -155 V H 7.250 -155 V CA 62.270 -155 V HA 3.810 -155 V CB 33.170 -155 V HB 1.990 -155 V CG1 21.770 -155 V HG1 0.840 -155 V HG2 0.840 -155 V C 174.120 -156 D N 126.650 -156 D H 8.500 -156 D CA 51.870 -156 D HA 4.890 -156 D CB 40.370 -156 D HB2 2.540 -156 D HB3 2.900 -156 D C 177.120 -157 S N 120.950 -157 S H 8.890 -157 S CA 61.870 -157 S HA 4.950 -157 S CB 62.170 -157 S HB2 4.040 -157 S HB3 3.880 -157 S C 176.420 -158 Q N 119.450 -158 Q H 8.430 -158 Q CA 57.470 -158 Q HA 4.260 -158 Q CB 28.070 -158 Q HB2 2.190 -158 Q HB3 2.190 -158 Q CG 34.170 -158 Q HG2 2.490 -158 Q HG3 2.400 -158 Q NE2 112.400 -158 Q HE21 7.680 -158 Q HE22 6.860 -158 Q C 176.920 -159 K N 116.350 -159 K H 7.600 -159 K CA 55.170 -159 K HA 4.260 -159 K CB 33.570 -159 K HB2 1.660 -159 K HB3 1.500 -159 K CG 25.370 -159 K HG2 1.160 -159 K HG3 1.290 -159 K CD 28.670 -159 K HD2 1.470 -159 K HD3 1.470 -159 K CE 41.870 -159 K HE2 2.850 -159 K HE3 2.850 -159 K C 176.520 -160 L N 116.750 -160 L H 6.920 -160 L CA 56.170 -160 L HA 4.070 -160 L CB 42.970 -160 L HB2 0.780 -160 L HB3 1.870 -160 L CG 26.870 -160 L HG 1.660 -160 L HD1 0.450 -160 L HD2 0.820 -160 L CD1 23.170 -160 L CD2 26.670 -160 L C 176.020 -161 V N 120.750 -161 V H 9.010 -161 V CA 60.670 -161 V HA 4.430 -161 V CB 33.570 -161 V HB 2.030 -161 V HG1 0.990 -161 V HG2 0.880 -161 V CG1 21.270 -161 V CG2 20.270 -161 V C 176.520 -162 Y N 128.450 -162 Y H 9.220 -162 Y CA 58.070 -162 Y HA 5.150 -162 Y CB 39.270 -162 Y HB2 2.930 -162 Y HB3 3.080 -162 Y HD1 7.250 -162 Y HD2 7.250 -162 Y HE1 6.650 -162 Y HE2 6.650 -162 Y CD1 133.470 -162 Y CE1 117.670 -162 Y CE2 117.700 -162 Y CD2 133.470 -162 Y C 176.620 -163 S N 119.650 -163 S H 8.660 -163 S CA 58.170 -163 S HA 4.490 -163 S CB 64.670 -163 S HB2 3.060 -163 S HB3 3.680 -163 S C 172.620 -164 D N 120.650 -164 D H 8.210 -164 D CA 52.870 -164 D HA 4.830 -164 D CB 41.370 -164 D HB2 2.930 -164 D HB3 3.180 -164 D C 176.320 -165 F N 116.150 -165 F H 8.240 -165 F CA 60.270 -165 F HA 4.220 -165 F CB 36.370 -165 F HB2 3.110 -165 F HB3 3.300 -165 F HD1 7.270 -165 F HD2 7.270 -165 F HE1 7.920 -165 F HE2 7.920 -165 F CD1 132.170 -165 F CE1 132.570 -165 F CZ 132.570 -165 F HZ 7.830 -165 F CE2 132.170 -165 F CD2 132.170 -165 F C 174.820 -166 S N 113.650 -166 S H 7.730 -166 S CA 58.070 -166 S HA 4.290 -166 S CB 64.870 -166 S HB2 4.000 -166 S HB3 4.000 -166 S C 174.220 -167 E N 120.750 -167 E H 8.720 -167 E CA 59.370 -167 E HA 3.920 -167 E CB 29.470 -167 E HB2 2.010 -167 E HB3 2.070 -167 E CG 34.070 -167 E HG2 2.220 -167 E HG3 2.330 -167 E C 178.920 -168 A N 118.950 -168 A H 8.290 -168 A CA 54.770 -168 A HA 4.060 -168 A HB 1.410 -168 A CB 18.370 -168 A C 179.820 -169 A N 119.950 -169 A H 7.850 -169 A CA 54.370 -169 A HA 4.140 -169 A HB 1.530 -169 A CB 19.770 -169 A C 179.520 -170 C N 112.450 -170 C H 7.950 -170 C CA 54.170 -170 C HA 4.770 -170 C CB 43.370 -170 C HB2 3.380 -170 C HB3 2.870 -170 C C 173.820 -171 K N 122.050 -171 K H 7.450 -171 K CA 57.570 -171 K HA 4.080 -171 K CB 32.370 -171 K HB2 1.970 -171 K HB3 1.750 -171 K CG 24.770 -171 K HG2 1.300 -171 K HG3 1.300 -171 K CD 29.270 -171 K HD2 1.640 -171 K HD3 1.640 -171 K CE 41.870 -171 K HE2 2.930 -171 K HE3 2.950 -171 K C 175.520 -172 V N 125.750 -172 V H 8.310 -172 V CA 61.070 -172 V HA 4.080 -172 V CB 33.270 -172 V HB 1.970 -172 V HG1 0.970 -172 V HG2 0.970 -172 V CG1 21.870 -172 V CG2 21.770 -172 V C 176.320 -173 N N 125.250 -173 N H 9.120 -173 N CA 53.270 -173 N HA 4.700 -173 N CB 38.770 -173 N HB2 2.760 -173 N HB3 2.840 -173 N ND2 111.900 -173 N HD21 7.590 -173 N HD22 6.900 -173 N C 175.120 -174 N N 119.950 -174 N H 8.520 -174 N CA 53.170 -174 N HA 4.710 -174 N CB 38.870 -174 N HB2 2.780 -174 N HB3 2.780 -174 N ND2 112.500 -174 N HD21 7.570 -174 N HD22 6.920 -174 N C 175.020 -175 S N 116.050 -175 S H 8.320 -175 S CA 58.770 -175 S HA 4.380 -175 S CB 63.570 -175 S HB2 3.800 -175 S HB3 3.800 -175 S C 174.320 -176 N N 120.350 -176 N H 8.460 -176 N CA 53.470 -176 N HA 4.670 -176 N CB 38.570 -176 N HB2 2.740 -176 N HB3 2.650 -176 N ND2 112.400 -176 N HD21 7.470 -176 N HD22 6.880 -176 N C 174.820 -177 W N 121.050 -177 W H 8.010 -177 W CA 57.470 -177 W HA 4.610 -177 W CB 29.670 -177 W HB2 3.210 -177 W HB3 3.260 -177 W CD1 126.570 -177 W CE3 120.970 -177 W NE1 129.100 -177 W HD1 7.240 -177 W HE3 7.540 -177 W CZ3 122.070 -177 W CZ2 114.570 -177 W HE1 10.110 -177 W HZ3 7.060 -177 W CH2 124.570 -177 W HZ2 7.450 -177 W HH2 7.170 -177 W C 175.820 -178 S N 117.150 -178 S H 7.990 -178 S CA 57.870 -178 S HA 4.290 -178 S CB 63.570 -178 S HB2 3.650 -178 S HB3 3.650 -179 H H 8.070 -179 H CA 54.070 -179 H HA 4.640 -179 H CB 29.670 -179 H HB2 3.020 -179 H HB3 2.950 -179 H CD2 120.370 -179 H CE1 137.370 -179 H HD2 7.080 -179 H HE1 8.110 -180 P CD 50.470 -180 P CA 63.370 -180 P HA 4.300 -180 P CB 31.870 -180 P HB2 1.720 -180 P HB3 2.160 -180 P CG 27.370 -180 P HG2 1.890 -180 P HG3 1.890 -180 P HD2 3.330 -180 P HD3 3.640 -180 P C 176.720 -181 Q N 120.750 -181 Q H 8.610 -181 Q CA 55.970 -181 Q HA 4.210 -181 Q CB 29.270 -181 Q HB2 1.910 -181 Q HB3 1.840 -181 Q CG 33.370 -181 Q HG2 2.160 -181 Q HG3 2.160 -181 Q NE2 112.400 -181 Q HE21 7.410 -181 Q HE22 6.800 -181 Q C 175.520 -182 F N 120.350 -182 F H 8.120 -182 F CA 57.370 -182 F HA 4.630 -182 F CB 39.570 -182 F HB2 2.980 -182 F HB3 3.150 -182 F HD1 7.200 -182 F HD2 7.200 -182 F HE1 7.260 -182 F HE2 7.260 -182 F CD1 131.970 -182 F CE1 131.370 -182 F CZ 129.870 -182 F HZ 7.220 -182 F CE2 131.970 -182 F CD2 131.970 -182 F C 175.320 -183 E N 122.650 -183 E H 8.260 -183 E CA 56.370 -183 E HA 4.220 -183 E CB 30.570 -183 E HB2 2.000 -183 E HB3 1.850 -183 E CG 33.470 -183 E HG2 2.170 -183 E HG3 2.170 -184 K H 7.880 -184 K HA 4.080 -184 K HB2 1.690 -184 K HB3 1.780 -184 K CG 24.670 -184 K HG2 1.370 -184 K HG3 1.370 -184 K CD 29.070 -184 K HD2 1.640 -184 K HD3 1.640 -184 K CE 41.870 -184 K HE2 2.890 -184 K HE3 2.960 - -S2 -91 0.85298983206 G -95 0.860186455779 K -110 0.790405570424 I -118 0.745278185091 D -141 0.744848859373 A -163 0.706545303465 S -173 0.473975571118 N -175 0.413739351124 S - -pH -6.40 diff --git a/train_model/shifts/R049_bmr5761.tab b/train_model/shifts/R049_bmr5761.tab deleted file mode 100644 index ecaad47..0000000 --- a/train_model/shifts/R049_bmr5761.tab +++ /dev/null @@ -1,738 +0,0 @@ -DATA SEQUENCE PSITAYSKNGLKIEFTFERSNPSVTVITIQASNSTELDMTDFVFQAAVPKTFQLQLLSPSSSVVPAFNTGTITQVIKVLNPQKQQLRMRIKLTYNHKGSAMQDLAEVNNFPQSWQ - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -705 P CA 63.690 -705 P CB 32.390 -705 P C 175.010 -706 S N 114.440 -706 S H 7.950 -706 S CA 57.490 -706 S HA 5.100 -706 S CB 64.990 -706 S HB2 4.010 -706 S C 175.310 -707 I N 111.240 -707 I H 8.390 -707 I CA 59.290 -707 I HA 4.930 -707 I CB 42.890 -707 I C 175.410 -708 T N 120.240 -708 T H 8.850 -708 T CA 62.690 -708 T CB 68.090 -708 T C 173.910 -709 A N 131.840 -709 A H 8.430 -709 A CA 52.390 -709 A HA 3.840 -709 A CB 18.990 -709 A HB 0.160 -709 A C 176.010 -710 Y N 116.740 -710 Y H 7.420 -710 Y CA 57.390 -710 Y HA 4.300 -710 Y CB 42.590 -710 Y HB2 2.730 -710 Y HB3 2.410 -710 Y C 173.610 -711 S N 123.040 -711 S H 8.300 -711 S CA 56.390 -711 S CB 62.390 -712 K H 8.350 -712 K CA 57.090 -712 K HA 4.220 -712 K CB 35.490 -712 K HB2 1.600 -713 N CA 54.490 -713 N C 174.810 -714 G N 105.540 -714 G H 8.390 -714 G CA 45.190 -714 G C 172.110 -715 L N 124.140 -715 L H 7.970 -715 L CA 53.190 -715 L HA 5.040 -715 L CB 43.190 -715 L HD1 1.120 -715 L C 174.610 -716 K N 128.740 -716 K H 8.830 -716 K CA 54.590 -716 K HA 5.320 -716 K CB 35.690 -716 K HB2 1.790 -716 K C 175.310 -717 I N 123.740 -717 I H 9.250 -717 I CA 59.590 -717 I HA 5.090 -717 I CB 39.990 -717 I HG2 0.900 -717 I C 175.010 -718 E N 129.240 -718 E H 8.970 -718 E CA 54.190 -718 E HA 5.170 -718 E CB 33.390 -718 E HB2 2.180 -718 E HB3 2.090 -718 E HG2 1.920 -718 E C 175.610 -719 F N 122.440 -719 F H 9.310 -719 F CA 52.690 -719 F HA 5.440 -719 F CB 40.790 -719 F HB2 3.050 -719 F C 174.610 -720 T N 113.340 -720 T H 8.200 -720 T CA 59.990 -720 T HA 4.650 -720 T CB 70.790 -720 T HB 4.160 -720 T HG2 1.200 -720 T C 173.610 -721 F N 118.640 -721 F H 9.040 -721 F CA 57.390 -721 F HA 5.440 -721 F CB 45.490 -721 F HB2 2.680 -721 F C 175.310 -722 E N 121.340 -722 E H 9.030 -722 E CA 55.590 -722 E HA 4.670 -722 E CB 34.290 -722 E HB2 2.220 -722 E HB3 2.020 -722 E HG2 1.930 -722 E C 174.810 -723 R N 124.740 -723 R H 8.800 -723 R CA 54.990 -723 R HA 5.430 -723 R CB 32.490 -723 R HB2 1.630 -724 S H 8.820 -724 S HB2 3.990 -724 S HB3 3.940 -727 N H 8.540 -727 N CB 39.890 -728 P CA 64.690 -728 P CB 32.190 -728 P C 177.210 -729 S N 113.240 -729 S H 8.060 -729 S CA 59.390 -729 S CB 63.490 -729 S C 173.610 -730 V N 123.140 -730 V H 7.750 -730 V CA 61.290 -730 V HA 5.030 -730 V CB 33.690 -730 V HB 2.120 -730 V HG1 0.900 -730 V C 175.910 -731 T N 125.940 -731 T H 9.110 -731 T CA 62.490 -731 T HA 4.770 -731 T CB 70.790 -731 T HB 4.050 -731 T HG2 1.380 -731 T C 172.210 -732 V N 129.340 -732 V H 9.170 -732 V CA 62.490 -732 V HA 4.510 -732 V CB 32.290 -732 V HB 2.120 -732 V HG1 0.840 -732 V C 175.910 -733 I N 132.140 -733 I H 9.640 -733 I CA 59.490 -733 I HA 4.790 -733 I CB 39.890 -733 I C 175.010 -734 T N 124.040 -734 T H 8.650 -734 T CA 62.390 -734 T HA 4.620 -734 T CB 68.590 -734 T HB 3.900 -734 T HG2 0.960 -734 T C 174.210 -735 I N 126.940 -735 I H 9.190 -735 I CA 58.890 -735 I HA 5.030 -735 I CB 38.090 -735 I C 175.210 -736 Q N 121.140 -736 Q H 8.770 -736 Q CA 53.890 -736 Q HA 5.340 -736 Q CB 31.490 -736 Q HB2 2.160 -736 Q HB3 1.880 -736 Q C 175.510 -737 A N 131.040 -737 A H 9.290 -737 A CA 49.890 -737 A HA 5.660 -737 A CB 20.990 -737 A HB 0.870 -737 A C 174.810 -738 S N 115.240 -738 S H 9.150 -738 S CA 57.190 -738 S HA 4.570 -738 S CB 66.590 -738 S HB2 3.870 -738 S C 171.310 -739 N N 121.740 -739 N H 9.300 -739 N CA 50.190 -739 N HA 5.440 -739 N CB 40.290 -739 N HB2 2.890 -739 N HB3 2.680 -739 N C 174.010 -740 S N 118.240 -740 S H 9.020 -740 S CA 57.690 -740 S CB 63.990 -740 S C 175.510 -741 T N 114.940 -741 T H 8.500 -741 T CA 61.290 -741 T HA 4.610 -741 T CB 70.790 -741 T HG2 1.450 -741 T C 172.110 -742 E N 114.440 -742 E H 9.050 -742 E CA 55.590 -742 E CB 29.690 -742 E C 175.310 -743 L N 120.740 -743 L H 7.770 -743 L CA 52.990 -743 L HA 4.770 -743 L CB 46.690 -743 L HB2 1.660 -743 L C 176.510 -744 D N 123.440 -744 D H 8.870 -744 D CA 55.390 -744 D CB 40.990 -744 D C 175.410 -745 M N 122.240 -745 M H 7.840 -745 M CA 54.890 -745 M HA 5.350 -745 M CB 32.290 -745 M C 175.810 -746 T N 113.540 -746 T H 9.200 -746 T CA 60.290 -746 T HA 5.040 -746 T CB 70.990 -746 T C 173.310 -747 D N 119.140 -747 D H 8.890 -747 D CA 55.090 -747 D HA 4.220 -747 D CB 39.790 -747 D HB2 2.770 -747 D C 174.210 -748 F N 118.540 -748 F H 9.040 -748 F CA 58.990 -748 F HA 4.820 -748 F CB 39.990 -748 F C 176.310 -749 V N 131.840 -749 V H 8.900 -749 V CA 62.590 -749 V HA 3.990 -749 V CB 34.590 -749 V HB 1.950 -749 V HG1 0.800 -749 V C 173.210 -750 F N 129.340 -750 F H 8.570 -750 F CA 56.590 -750 F HA 4.650 -750 F CB 41.090 -750 F HB2 3.300 -750 F HB3 2.730 -750 F C 173.610 -751 Q N 125.640 -751 Q H 7.980 -751 Q CA 54.290 -751 Q HA 4.370 -751 Q CB 33.390 -751 Q HB2 2.190 -751 Q HB3 1.660 -751 Q HG2 1.970 -751 Q C 172.910 -752 A N 121.040 -752 A H 7.830 -752 A CA 50.390 -752 A HA 5.110 -752 A CB 24.090 -752 A HB 1.300 -752 A C 174.910 -753 A N 122.340 -753 A H 8.790 -753 A CA 51.090 -753 A HA 4.820 -753 A CB 22.390 -753 A HB 1.330 -754 V H 8.480 -754 V CA 57.790 -754 V HA 4.990 -754 V CB 33.190 -755 P CA 62.490 -755 P CB 32.490 -756 K H 8.430 -756 K CA 58.490 -756 K HA 5.100 -756 K CB 32.490 -757 T CA 63.090 -757 T CB 68.890 -757 T C 174.110 -758 F N 121.440 -758 F H 8.150 -758 F CA 56.090 -758 F HA 5.160 -758 F CB 41.390 -758 F HB2 3.100 -758 F HB3 2.960 -758 F C 175.010 -759 Q N 116.840 -759 Q H 8.270 -759 Q CA 54.790 -759 Q HA 4.800 -759 Q CB 32.290 -759 Q HB2 2.380 -759 Q HB3 2.010 -759 Q HG2 2.190 -759 Q C 174.310 -760 L N 124.340 -760 L H 8.800 -760 L CA 53.990 -760 L HA 5.440 -760 L CB 46.090 -760 L HB2 1.610 -760 L HD1 0.840 -760 L C 175.910 -761 Q N 124.540 -761 Q H 9.000 -761 Q CA 54.690 -761 Q HA 4.670 -761 Q CB 31.790 -761 Q HB2 2.370 -761 Q HB3 2.040 -761 Q HG2 2.250 -761 Q HG3 1.970 -761 Q C 173.710 -762 L N 127.940 -762 L H 8.950 -762 L CA 54.990 -762 L HA 4.910 -762 L CB 43.690 -762 L HB2 1.600 -762 L C 176.510 -763 L N 127.840 -763 L H 8.660 -763 L CA 54.690 -763 L HA 4.700 -763 L CB 40.890 -764 S H 8.160 -764 S CA 57.790 -764 S CB 62.690 -765 P CA 61.690 -765 P CB 32.690 -765 P C 177.910 -766 S N 115.440 -766 S H 9.090 -766 S CA 60.990 -766 S CB 63.190 -767 S H 7.430 -767 S CA 56.890 -767 S HA 4.260 -767 S CB 63.690 -767 S HB2 3.680 -768 S CA 58.290 -768 S CB 64.990 -768 S C 172.510 -769 V N 121.940 -769 V H 7.910 -769 V CA 60.190 -769 V HA 4.920 -769 V CB 34.990 -769 V HB 1.850 -769 V HG1 0.940 -769 V HG2 0.690 -770 V H 9.160 -770 V CA 57.890 -770 V HA 4.310 -770 V CB 30.190 -770 V HB 2.040 -770 V HG1 0.590 -771 P CA 63.090 -771 P CB 33.090 -771 P C 175.610 -772 A N 120.940 -772 A H 8.370 -772 A CA 52.190 -772 A CB 20.390 -772 A HB 0.960 -772 A C 177.510 -773 F N 113.840 -773 F H 8.670 -773 F CA 58.890 -773 F HA 4.060 -773 F CB 36.190 -773 F HB2 3.420 -773 F HB3 3.050 -773 F C 175.110 -774 N N 113.840 -774 N H 9.470 -774 N CA 54.990 -774 N HA 5.050 -774 N CB 37.690 -774 N HB2 3.110 -774 N HB3 2.650 -774 N C 177.610 -775 T N 107.340 -775 T H 7.340 -775 T CA 63.290 -775 T HA 4.680 -775 T HB 4.210 -775 T HG2 1.380 -775 T C 174.610 -776 G N 107.640 -776 G H 7.200 -776 G CA 44.690 -776 G HA2 4.120 -776 G C 171.510 -777 T N 111.640 -777 T H 8.340 -777 T CA 59.390 -777 T HA 5.230 -777 T CB 72.590 -777 T C 176.110 -778 I N 119.140 -778 I H 8.190 -778 I CA 61.490 -778 I HA 4.150 -778 I CB 40.390 -778 I HG2 0.890 -778 I C 175.310 -779 T N 118.440 -779 T H 8.640 -779 T CA 59.590 -779 T HA 5.620 -779 T CB 71.790 -779 T HB 3.900 -779 T HG2 1.110 -779 T C 174.010 -780 Q N 124.240 -780 Q H 7.990 -780 Q CA 56.190 -780 Q HA 4.450 -780 Q CB 30.790 -780 Q HB2 2.090 -780 Q HB3 1.640 -780 Q C 172.810 -781 V N 128.940 -781 V H 8.450 -781 V CA 62.090 -781 V HA 4.770 -781 V CB 33.190 -781 V HB 1.860 -781 V HG1 0.910 -781 V HG2 0.770 -781 V C 173.910 -782 I N 124.440 -782 I H 9.330 -782 I CA 59.290 -782 I HA 4.890 -782 I CB 41.290 -782 I HB 1.730 -782 I HG2 0.830 -782 I C 175.010 -783 K N 124.640 -783 K H 9.210 -783 K CA 55.390 -783 K HA 5.060 -783 K CB 34.490 -783 K HB2 1.780 -783 K HB3 1.660 -783 K C 175.510 -784 V N 124.140 -784 V H 9.060 -784 V CA 60.690 -784 V HA 4.910 -784 V CB 34.290 -784 V HB 2.120 -784 V HG1 0.990 -784 V HG2 0.840 -784 V C 174.110 -785 L N 129.840 -785 L H 9.150 -785 L CA 54.790 -785 L HA 4.950 -785 L CB 43.390 -785 L HB2 1.740 -785 L HB3 1.660 -785 L HD1 0.840 -786 N H 8.760 -786 N CA 54.390 -786 N HA 5.170 -786 N CB 39.790 -786 N HB2 3.460 -787 P CA 64.790 -787 P CB 32.190 -787 P C 178.210 -788 Q N 114.440 -788 Q H 8.700 -788 Q CA 55.190 -788 Q HA 4.400 -788 Q CB 28.190 -788 Q HB2 2.300 -788 Q HB3 1.910 -788 Q C 175.110 -789 K N 119.240 -789 K H 7.630 -789 K CA 57.790 -789 K HA 3.830 -789 K CB 29.290 -789 K HB2 2.000 -789 K HG2 1.400 -789 K C 175.210 -790 Q N 117.040 -790 Q H 8.110 -790 Q CA 53.790 -790 Q HA 4.300 -790 Q CB 31.290 -790 Q HB2 2.130 -790 Q HB3 1.580 -790 Q HG2 1.970 -791 Q H 7.810 -791 Q CA 56.090 -791 Q CB 27.790 -792 L CA 54.990 -792 L CB 42.490 -792 L C 173.110 -793 R N 119.340 -793 R H 6.240 -793 R CA 54.990 -793 R HA 4.730 -793 R CB 33.590 -793 R HB2 1.940 -793 R HB3 1.600 -793 R HG2 1.460 -793 R C 173.510 -794 M N 117.640 -794 M H 8.400 -794 M CA 55.490 -794 M HA 5.070 -794 M CB 39.790 -794 M HB2 2.440 -794 M HB3 2.160 -794 M C 173.510 -795 R N 126.140 -795 R H 8.810 -795 R CA 55.090 -795 R HA 5.160 -795 R CB 32.590 -795 R HB2 1.700 -795 R HG2 1.480 -795 R C 175.910 -796 I N 119.940 -796 I H 9.340 -796 I CA 58.890 -796 I HA 5.040 -796 I CB 40.590 -796 I C 173.110 -797 K N 124.440 -797 K H 8.310 -797 K CA 54.790 -797 K HA 4.970 -797 K CB 35.890 -797 K HB2 1.450 -797 K HG2 1.180 -797 K C 174.110 -798 L N 126.140 -798 L H 8.650 -798 L CA 52.390 -798 L HA 5.130 -798 L CB 44.890 -798 L HB2 1.480 -798 L HB3 1.240 -798 L C 176.110 -799 T N 113.640 -799 T H 8.030 -799 T CA 60.290 -799 T HA 5.110 -799 T CB 71.690 -799 T HB 4.220 -799 T HG2 1.170 -799 T C 172.210 -800 Y N 115.240 -800 Y H 8.040 -800 Y CA 56.790 -800 Y HA 4.830 -800 Y CB 37.490 -800 Y C 172.210 -801 N N 118.440 -801 N H 9.540 -801 N CA 51.990 -801 N HA 5.680 -801 N CB 40.490 -801 N HB2 2.770 -801 N HB3 2.550 -801 N C 175.110 -802 H N 123.540 -802 H H 9.120 -802 H CA 56.190 -802 H HA 5.100 -802 H CB 36.490 -802 H HB2 3.250 -802 H C 175.110 -803 K N 126.840 -803 K H 9.310 -803 K CA 56.790 -803 K C 176.510 -804 G N 105.940 -804 G H 8.620 -804 G CA 45.290 -804 G C 174.410 -805 S N 116.440 -805 S H 7.800 -805 S CA 57.190 -805 S HA 4.740 -805 S CB 65.790 -805 S HB2 3.780 -805 S C 172.010 -806 A N 127.640 -806 A H 8.330 -806 A CA 52.090 -806 A HA 4.690 -806 A CB 18.490 -806 A HB 1.330 -806 A C 177.110 -807 M N 124.040 -807 M H 9.050 -807 M CA 52.790 -807 M CB 31.890 -807 M C 175.910 -808 Q N 119.740 -808 Q H 8.140 -808 Q CA 54.090 -808 Q HA 5.360 -808 Q CB 32.290 -808 Q HB2 2.170 -808 Q HB3 1.970 -808 Q C 174.510 -809 D N 121.940 -809 D H 8.910 -809 D CA 52.990 -809 D HA 5.070 -809 D CB 44.690 -809 D HB2 2.710 -809 D HB3 2.440 -809 D C 173.610 -810 L N 123.440 -810 L H 8.260 -810 L CA 53.890 -810 L HA 5.340 -810 L CB 45.490 -810 L HB2 1.600 -810 L HD1 0.840 -810 L C 175.710 -811 A N 124.840 -811 A H 8.890 -811 A CA 51.190 -811 A HA 4.820 -811 A CB 22.590 -811 A HB 1.480 -811 A C 175.410 -812 E N 121.440 -812 E H 8.710 -812 E CA 55.290 -812 E HA 4.830 -812 E CB 31.290 -812 E HB2 2.260 -812 E HB3 2.190 -812 E HG2 2.040 -812 E HG3 1.980 -812 E C 176.010 -813 V N 125.640 -813 V H 9.010 -813 V CA 62.290 -813 V HA 4.270 -813 V CB 32.090 -813 V HB 2.220 -813 V HG1 0.890 -813 V HG2 0.470 -813 V C 175.010 -814 N N 124.040 -814 N H 8.660 -814 N CA 52.290 -814 N CB 39.890 -814 N C 175.310 -815 N N 118.840 -815 N H 8.590 -815 N CA 52.390 -815 N CB 36.390 -816 F H 8.060 -816 F HA 4.330 -816 F HB2 2.960 -818 P CA 64.890 -818 P CB 30.890 -818 P C 177.010 -819 Q N 114.640 -819 Q H 8.950 -819 Q CA 58.190 -819 Q CB 29.090 -819 Q C 177.010 -820 S N 112.040 -820 S H 8.180 -820 S CA 60.690 -820 S HA 4.670 -820 S CB 64.690 -820 S HB2 3.870 -820 S C 173.410 -821 W N 118.740 -821 W H 7.120 -821 W CA 56.790 -821 W HA 4.890 -821 W CB 31.390 -821 W HB2 3.410 -821 W HB3 2.740 -821 W NE1 130.400 -821 W HE1 10.490 -822 Q H 7.140 -822 Q HA 3.720 -822 Q HB2 1.490 -822 Q HB3 1.300 - -S2 - -pH -7.20 diff --git a/train_model/shifts/R050_bmr5792.tab b/train_model/shifts/R050_bmr5792.tab deleted file mode 100644 index ef27b33..0000000 --- a/train_model/shifts/R050_bmr5792.tab +++ /dev/null @@ -1,1129 +0,0 @@ -DATA SEQUENCE AMGDSEFHRLADQLWLTIEERLDDWDGDSDIDCEINGGVLTITFENGSKIIINRQEPLHQVWLATKQGGYHFDLKGDEWICDRSGETFWDLLEQAATQQAGETVSFR - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - --1 A CA 52.840 --1 A CB 19.240 --1 A C 178.000 -0 M N 118.860 -0 M H 8.650 -0 M CA 55.540 -0 M CG 30.940 -1 G H 8.390 -1 G HA2 3.960 -1 G HA3 3.960 -3 D CA 56.040 -3 D CB 40.740 -3 D C 176.600 -4 S N 115.160 -4 S H 8.290 -4 S CA 60.340 -4 S HA 4.360 -4 S CB 63.040 -4 S HB2 4.010 -4 S HB3 4.010 -4 S C 176.500 -5 E N 123.760 -5 E H 8.330 -5 E CA 58.540 -5 E HA 4.250 -5 E CB 29.240 -5 E HB2 2.010 -5 E HB3 2.010 -5 E CG 35.840 -5 E HG2 2.270 -5 E HG3 2.270 -5 E C 177.400 -6 F N 118.760 -6 F H 7.860 -6 F CA 60.940 -6 F HA 4.190 -6 F CB 38.340 -6 F HB2 2.690 -6 F HB3 2.690 -6 F HD1 6.780 -6 F HD2 6.780 -6 F HE1 6.820 -6 F HE2 6.820 -6 F CD1 128.040 -6 F CE1 130.640 -6 F CZ 132.740 -6 F HZ 7.280 -6 F C 176.000 -7 H N 116.160 -7 H H 7.910 -7 H CA 59.940 -7 H HA 3.660 -7 H CB 30.040 -7 H HB2 2.940 -7 H HB3 2.940 -7 H CD2 118.440 -7 H CE1 137.940 -7 H HD2 7.040 -7 H HE1 7.710 -7 H C 177.400 -8 R N 119.660 -8 R H 8.040 -8 R CA 59.440 -8 R HA 3.970 -8 R CB 30.240 -8 R HB2 1.730 -8 R HB3 1.910 -8 R CG 27.240 -8 R HG2 1.510 -8 R HG3 1.510 -8 R CD 43.040 -8 R HD2 3.300 -8 R HD3 3.300 -8 R C 179.800 -9 L N 119.860 -9 L H 8.240 -9 L CA 57.540 -9 L HA 4.180 -9 L CB 41.540 -9 L HB2 1.570 -9 L HB3 1.930 -9 L CG 25.040 -9 L HG 1.740 -9 L HD1 0.810 -9 L HD2 0.720 -9 L CD1 21.940 -9 L CD2 22.140 -9 L C 180.900 -10 A N 124.560 -10 A H 8.730 -10 A CA 55.040 -10 A HA 3.620 -10 A HB 0.300 -10 A CB 14.540 -10 A C 179.000 -11 D N 118.760 -11 D H 8.540 -11 D CA 57.540 -11 D HA 3.990 -11 D CB 39.240 -11 D HB2 2.510 -11 D HB3 2.940 -11 D C 178.700 -12 Q N 118.160 -12 Q H 7.450 -12 Q HA 4.150 -12 Q CB 28.240 -12 Q HB2 2.300 -12 Q HB3 2.300 -12 Q CG 33.740 -12 Q HG2 2.620 -12 Q HG3 2.470 -12 Q NE2 111.800 -12 Q HE21 7.480 -12 Q HE22 6.890 -12 Q C 178.700 -13 L N 120.760 -13 L H 7.530 -13 L HA 4.240 -13 L CB 41.540 -13 L HB2 1.300 -13 L HB3 1.910 -13 L CG 26.540 -13 L HG 1.540 -13 L HD1 -0.150 -13 L HD2 -0.660 -13 L CD1 22.040 -13 L CD2 22.240 -13 L C 178.000 -14 W N 121.460 -14 W H 8.380 -14 W CA 60.040 -14 W HA 3.890 -14 W CB 31.540 -14 W HB2 3.330 -14 W HB3 3.330 -14 W CD1 127.340 -14 W CE3 120.340 -14 W NE1 126.300 -14 W HD1 7.210 -14 W HE3 7.630 -14 W CZ3 121.140 -14 W CZ2 114.840 -14 W HE1 9.320 -14 W HZ3 7.450 -14 W CH2 125.340 -14 W HZ2 6.440 -14 W HH2 6.710 -14 W C 178.300 -15 L N 116.860 -15 L H 8.200 -15 L CA 57.840 -15 L HA 4.250 -15 L CB 42.040 -15 L HB2 1.800 -15 L HB3 1.310 -15 L CG 26.840 -15 L HG 1.740 -15 L HD1 0.920 -15 L HD2 0.340 -15 L CD1 23.940 -15 L CD2 24.340 -15 L C 179.300 -16 T N 115.860 -16 T H 8.100 -16 T CA 66.940 -16 T HA 4.040 -16 T CB 68.840 -16 T HB 4.580 -16 T HG2 1.180 -16 T CG2 21.640 -16 T C 176.900 -17 I N 121.260 -17 I H 8.090 -17 I CA 65.940 -17 I HA 3.730 -17 I CB 37.840 -17 I HB 1.670 -17 I HG2 0.690 -17 I CG2 17.440 -17 I HD1 0.340 -17 I CD1 14.040 -17 I C 176.700 -18 E N 118.660 -18 E H 8.290 -18 E CA 59.940 -18 E HA 3.860 -18 E CB 30.040 -18 E HB2 1.960 -18 E HB3 2.170 -18 E CG 35.840 -18 E HG2 2.140 -18 E HG3 2.140 -18 E C 179.000 -19 E N 116.860 -19 E H 8.560 -19 E CA 59.440 -19 E HA 4.070 -19 E CB 29.540 -19 E HB2 1.760 -19 E HB3 1.760 -19 E CG 36.740 -19 E HG2 2.150 -19 E HG3 2.150 -19 E C 179.600 -20 R N 117.660 -20 R H 8.000 -20 R CA 57.740 -20 R HA 4.360 -20 R CB 29.340 -20 R HB2 2.230 -20 R HB3 2.040 -20 R CG 26.840 -20 R HG2 1.550 -20 R HG3 1.830 -20 R CD 42.340 -20 R HD2 3.710 -20 R HD3 3.710 -20 R C 178.400 -21 L N 116.060 -21 L H 8.200 -21 L CA 56.140 -21 L HA 4.430 -21 L CB 40.140 -21 L HB2 1.900 -21 L HB3 1.900 -21 L CG 26.340 -21 L HG 1.590 -21 L HD1 0.680 -21 L CD1 21.440 -21 L C 178.900 -22 D N 122.360 -22 D H 8.250 -22 D CA 56.740 -22 D HA 4.590 -22 D CB 40.840 -22 D HB2 2.670 -22 D HB3 2.920 -22 D C 177.000 -23 D N 117.860 -23 D H 7.540 -23 D CA 53.140 -23 D HA 4.830 -23 D CB 41.040 -23 D HB2 2.530 -23 D HB3 2.860 -23 D C 175.800 -24 W N 121.060 -24 W H 7.500 -24 W CA 58.740 -24 W HA 4.530 -24 W HB2 3.300 -24 W HB3 3.480 -24 W CD1 128.140 -24 W CE3 121.740 -24 W NE1 129.600 -24 W HD1 7.580 -24 W HE3 7.210 -24 W CZ2 112.940 -24 W HE1 10.320 -24 W CH2 123.640 -24 W HZ2 6.680 -24 W HH2 6.880 -25 D H 7.760 -25 D CA 52.340 -25 D HA 4.550 -25 D HB2 2.570 -25 D HB3 2.400 -26 G CA 44.040 -26 G HA2 3.860 -26 G HA3 3.290 -26 G C 173.300 -27 D N 121.960 -27 D H 10.110 -27 D CA 56.040 -27 D HA 4.510 -27 D CB 41.740 -27 D HB2 2.580 -27 D HB3 2.600 -27 D C 177.000 -28 S N 117.460 -28 S H 9.220 -28 S CA 57.440 -28 S HA 4.730 -28 S CB 65.740 -28 S HB2 3.970 -28 S HB3 3.970 -28 S C 173.600 -29 D N 121.860 -29 D H 9.010 -29 D CA 54.440 -29 D HA 4.920 -29 D CB 41.540 -29 D HB2 2.400 -29 D HB3 2.580 -29 D C 176.200 -30 I N 123.160 -30 I H 7.930 -30 I CA 61.340 -30 I HA 4.040 -30 I CB 41.040 -30 I HB 0.810 -30 I HG2 0.590 -30 I CG2 18.140 -30 I CG1 27.040 -30 I HD1 0.030 -30 I CD1 13.140 -30 I C 173.900 -31 D N 125.460 -31 D H 8.220 -31 D CA 52.640 -31 D HA 4.930 -31 D CB 44.740 -31 D HB2 2.480 -31 D HB3 2.480 -31 D C 174.100 -32 C N 121.960 -32 C H 8.670 -32 C CA 57.040 -32 C HA 5.020 -32 C CB 29.040 -32 C HB2 2.300 -32 C HB3 2.870 -32 C C 172.500 -33 E N 128.160 -33 E H 8.790 -33 E CA 55.040 -33 E HA 4.680 -33 E CB 33.240 -33 E HB2 1.930 -33 E HB3 1.930 -33 E CG 36.340 -33 E HG2 2.200 -33 E HG3 2.200 -33 E C 174.400 -34 I N 126.460 -34 I H 8.910 -34 I CA 60.740 -34 I HA 4.670 -34 I HB 1.750 -34 I HG2 0.960 -34 I CG2 18.040 -34 I CG1 28.740 -34 I HG12 1.410 -34 I HD1 0.760 -34 I CD1 13.940 -35 N H 8.690 -35 N CA 51.940 -35 N HA 5.020 -35 N HB2 2.620 -35 N HB3 2.800 -35 N ND2 112.800 -35 N HD21 7.610 -35 N HD22 6.960 -36 G CA 47.440 -36 G C 175.400 -37 G N 110.660 -37 G H 8.770 -37 G CA 45.540 -37 G HA2 4.050 -37 G HA3 3.820 -37 G C 173.300 -38 V N 122.760 -38 V H 7.920 -38 V CA 62.140 -38 V HA 4.740 -38 V CB 33.740 -38 V HB 2.230 -38 V HG1 0.900 -38 V HG2 1.040 -38 V CG1 21.040 -38 V C 174.200 -39 L N 133.360 -39 L H 9.030 -39 L CA 54.740 -39 L HA 4.740 -39 L CB 43.740 -39 L HB2 0.390 -39 L HB3 0.810 -39 L CG 26.940 -39 L HG 1.020 -39 L HD1 -0.030 -39 L HD2 0.010 -39 L CD1 24.140 -39 L CD2 24.640 -39 L C 174.700 -40 T N 121.760 -40 T H 9.070 -40 T CA 61.940 -40 T HA 5.020 -40 T CB 70.440 -40 T HB 3.940 -40 T HG2 1.020 -40 T CG2 21.040 -40 T C 173.900 -41 I N 131.060 -41 I H 9.670 -41 I CA 59.840 -41 I HA 4.660 -41 I CB 39.540 -41 I HB 1.540 -41 I HG2 0.570 -41 I CG2 18.540 -41 I HG12 1.010 -41 I HG13 1.400 -41 I HD1 0.050 -41 I CD1 13.240 -41 I C 174.800 -42 T N 121.760 -42 T H 8.640 -42 T CA 61.840 -42 T HA 4.850 -42 T CB 69.740 -42 T HB 3.810 -42 T HG2 1.210 -42 T CG2 20.640 -42 T C 173.700 -43 F N 125.660 -43 F H 8.540 -43 F CA 57.840 -43 F HA 4.560 -43 F CB 39.740 -43 F HB2 2.780 -43 F HB3 3.460 -43 F HD1 7.280 -43 F HD2 7.280 -43 F HE1 6.930 -43 F HE2 6.930 -43 F CD1 131.540 -43 F CE1 129.240 -43 F CZ 125.040 -43 F HZ 7.070 -43 F C 177.500 -44 E N 124.660 -44 E H 9.200 -44 E CA 59.740 -44 E HA 4.050 -44 E CB 30.040 -44 E HB2 2.170 -44 E HB3 2.470 -44 E CG 36.740 -44 E HG2 2.450 -44 E HG3 2.520 -44 E C 177.400 -45 N N 113.360 -45 N H 8.370 -45 N CA 52.540 -45 N HA 4.590 -45 N HB2 2.950 -45 N HB3 3.420 -45 N ND2 112.500 -45 N HD21 7.730 -45 N HD22 6.700 -45 N C 176.500 -46 G N 109.360 -46 G H 8.610 -46 G CA 44.940 -46 G HA2 4.370 -46 G HA3 3.670 -46 G C 174.500 -47 S N 116.760 -47 S H 8.250 -47 S CA 58.840 -47 S HA 4.470 -47 S CB 64.440 -47 S HB2 4.000 -47 S HB3 4.000 -47 S C 172.700 -48 K N 115.260 -48 K H 8.440 -48 K CA 54.940 -48 K HA 5.990 -48 K CB 37.840 -48 K HB2 1.580 -48 K HB3 1.580 -48 K CG 24.940 -48 K HG2 1.390 -48 K HG3 1.390 -48 K CD 29.340 -48 K HD2 1.530 -48 K HD3 1.530 -48 K CE 42.040 -48 K HE2 2.920 -48 K HE3 2.920 -48 K C 178.200 -49 I N 123.160 -49 I H 9.310 -49 I CA 61.240 -49 I HA 4.810 -49 I CB 42.240 -49 I HB 1.530 -49 I HG2 0.720 -49 I CG2 17.140 -49 I CG1 28.840 -49 I HG12 1.040 -49 I HG13 1.400 -49 I HD1 0.050 -49 I CD1 14.040 -49 I C 173.800 -50 I N 126.660 -50 I H 8.700 -50 I CA 60.340 -50 I HA 5.000 -50 I CB 41.040 -50 I HB 1.740 -50 I HG2 0.780 -50 I CG2 18.140 -50 I CG1 28.040 -50 I HD1 0.570 -50 I CD1 13.540 -50 I C 175.300 -51 I N 130.060 -51 I H 9.690 -51 I CA 59.640 -51 I HA 5.320 -51 I CB 38.540 -51 I HB 1.420 -51 I HG2 0.710 -51 I CG2 18.740 -51 I CG1 27.240 -51 I HG12 1.240 -51 I HG13 0.840 -51 I HD1 0.410 -51 I CD1 14.540 -51 I C 174.100 -52 N N 122.160 -52 N H 9.410 -52 N CA 51.640 -52 N HA 5.780 -52 N CB 42.240 -52 N HB2 2.720 -52 N HB3 2.940 -52 N ND2 110.900 -52 N HD21 7.210 -52 N HD22 6.420 -52 N C 174.400 -53 R N 119.560 -53 R H 9.020 -53 R CA 55.940 -53 R HA 4.660 -53 R CB 31.740 -53 R HB2 1.960 -53 R HB3 1.610 -53 R CG 28.340 -53 R HG2 1.650 -53 R HG3 1.650 -53 R CD 43.740 -53 R C 174.700 -54 Q N 123.960 -54 Q H 8.760 -54 Q CA 52.240 -54 Q HA 4.500 -54 Q HB2 0.960 -54 Q HB3 1.470 -54 Q CG 29.740 -54 Q HG2 0.220 -54 Q HG3 1.130 -54 Q NE2 109.200 -54 Q HE21 6.190 -54 Q HE22 5.360 -55 E H 9.000 -55 E CA 61.640 -55 E HA 3.370 -55 E HB2 2.060 -55 E HB3 2.060 -55 E HG2 2.110 -55 E HG3 2.110 -56 P CD 50.540 -56 P CA 65.240 -56 P CB 31.040 -56 P HB2 2.540 -56 P HB3 2.540 -56 P CG 28.040 -56 P HG2 1.900 -56 P HG3 1.900 -56 P HD2 3.680 -56 P HD3 3.680 -56 P C 176.600 -57 L N 110.860 -57 L H 6.530 -57 L CA 52.740 -57 L HA 4.300 -57 L CB 42.740 -57 L HB2 1.630 -57 L HB3 1.630 -57 L CG 25.740 -57 L HG 1.410 -57 L HD1 0.850 -57 L HD2 0.760 -57 L CD1 21.040 -57 L CD2 21.540 -57 L C 176.000 -58 H N 114.960 -58 H H 7.760 -58 H CA 55.940 -58 H HA 2.540 -58 H CB 27.240 -58 H HB2 3.320 -58 H HB3 3.320 -58 H CD2 117.540 -58 H CE1 134.840 -58 H HD2 6.830 -58 H HE1 7.650 -58 H C 173.500 -59 Q N 110.560 -59 Q H 7.150 -59 Q CA 54.040 -59 Q HA 6.050 -59 Q CB 35.540 -59 Q HB2 1.910 -59 Q HB3 2.110 -59 Q CG 33.740 -59 Q HG2 2.680 -59 Q HG3 2.680 -59 Q NE2 114.000 -59 Q HE21 8.550 -59 Q HE22 6.780 -59 Q C 176.100 -60 V N 118.560 -60 V H 8.200 -60 V CA 61.340 -60 V HA 4.720 -60 V CB 34.440 -60 V HB 1.310 -60 V HG1 -0.010 -60 V HG2 0.530 -60 V CG2 20.440 -60 V C 174.800 -61 W N 129.360 -61 W H 9.650 -61 W CA 54.940 -61 W HA 6.080 -61 W CB 31.140 -61 W HB2 3.600 -61 W HB3 3.600 -61 W CD1 120.840 -61 W CE3 123.740 -61 W NE1 129.600 -61 W HD1 6.860 -61 W HE3 6.930 -61 W CZ3 119.940 -61 W CZ2 115.240 -61 W HE1 10.310 -61 W HZ3 7.350 -61 W HZ2 7.570 -61 W C 173.700 -62 L N 123.660 -62 L H 9.540 -62 L CA 53.440 -62 L HA 5.280 -62 L CB 48.740 -62 L HB2 2.440 -62 L HB3 2.440 -62 L CG 26.040 -62 L HG 1.580 -62 L HD1 0.560 -62 L HD2 0.670 -62 L CD1 24.540 -62 L CD2 25.040 -62 L C 174.200 -63 A N 131.360 -63 A H 9.710 -63 A CA 51.740 -63 A HA 5.260 -63 A HB 1.550 -63 A CB 20.140 -63 A C 176.200 -64 T N 113.360 -64 T H 8.450 -64 T CA 58.940 -64 T HA 5.140 -64 T CB 71.540 -64 T HB 4.750 -64 T HG2 1.160 -64 T CG2 20.040 -64 T C 174.700 -65 K N 120.060 -65 K H 8.660 -65 K CA 58.940 -65 K HA 4.160 -65 K CB 31.840 -65 K HB2 1.740 -65 K HB3 1.740 -65 K CG 24.340 -65 K HG2 1.490 -65 K HG3 1.490 -65 K CD 29.140 -65 K HD2 1.710 -65 K HD3 1.710 -65 K CE 42.140 -65 K C 177.500 -66 Q N 114.160 -66 Q H 8.030 -66 Q CA 55.640 -66 Q HA 4.390 -66 Q HB2 2.180 -66 Q HB3 2.070 -66 Q CG 33.840 -66 Q HG2 2.370 -66 Q HG3 2.410 -66 Q NE2 111.300 -66 Q HE21 7.390 -66 Q HE22 6.740 -66 Q C 175.600 -67 G N 107.360 -67 G H 7.390 -67 G CA 44.840 -67 G HA2 4.080 -67 G HA3 3.770 -67 G C 171.900 -68 G N 107.560 -68 G H 7.850 -68 G CA 43.940 -68 G HA2 5.090 -68 G HA3 3.470 -68 G C 172.500 -69 Y N 118.560 -69 Y H 8.860 -69 Y CA 56.640 -69 Y HA 4.250 -69 Y CB 43.240 -69 Y HB2 2.660 -69 Y HB3 2.660 -69 Y HD1 7.130 -69 Y HD2 7.130 -69 Y HE1 6.590 -69 Y HE2 6.590 -69 Y CD1 134.140 -69 Y CE1 117.940 -69 Y C 173.600 -70 H N 124.460 -70 H H 9.820 -70 H CA 52.040 -70 H HA 5.150 -70 H CB 29.840 -70 H HB2 2.710 -70 H HB3 3.280 -70 H CD2 121.340 -70 H CE1 136.940 -70 H HD2 7.540 -70 H HE1 8.100 -70 H C 172.700 -71 F N 118.860 -71 F H 9.480 -71 F CA 58.040 -71 F HA 5.190 -71 F CB 42.040 -71 F HB2 3.440 -71 F HB3 3.230 -71 F HD1 7.400 -71 F HD2 7.400 -71 F HE1 7.300 -71 F HE2 7.300 -71 F CD1 131.640 -71 F CE1 131.540 -71 F CZ 127.140 -71 F HZ 6.780 -71 F C 175.700 -72 D N 119.460 -72 D H 8.710 -72 D CA 53.540 -72 D HA 5.450 -72 D CB 38.740 -72 D HB2 2.620 -72 D HB3 2.780 -72 D C 175.700 -73 L N 121.160 -73 L H 8.650 -73 L CA 55.140 -73 L HA 3.940 -73 L HB2 1.050 -73 L HB3 1.630 -73 L CG 30.040 -73 L HG 1.430 -73 L HD1 0.850 -73 L HD2 0.900 -73 L CD1 24.640 -73 L C 175.700 -74 K N 129.260 -74 K H 8.760 -74 K CA 54.740 -74 K HA 4.500 -74 K HB2 1.630 -74 K HB3 1.630 -74 K CG 24.040 -74 K HG2 1.250 -74 K HG3 1.450 -74 K CD 28.740 -74 K HD2 1.610 -74 K HD3 1.610 -74 K CE 42.140 -74 K HE2 2.950 -74 K HE3 2.950 -74 K C 176.200 -75 G N 116.360 -75 G H 8.740 -75 G CA 47.640 -75 G HA2 3.930 -75 G HA3 3.540 -75 G C 173.700 -76 D N 123.560 -76 D H 8.510 -76 D CA 53.840 -76 D HA 4.540 -76 D CB 40.740 -76 D HB2 2.740 -76 D HB3 2.740 -76 D C 174.900 -77 E N 118.260 -77 E H 7.610 -77 E CA 54.440 -77 E HA 4.760 -77 E CB 33.840 -77 E HB2 2.020 -77 E HB3 2.020 -77 E CG 36.140 -77 E HG2 2.140 -77 E HG3 2.140 -77 E C 173.600 -78 W N 122.360 -78 W H 8.800 -78 W CA 55.440 -78 W HA 5.330 -78 W CB 30.440 -78 W HB2 2.750 -78 W HB3 2.890 -78 W CD1 127.340 -78 W CE3 123.140 -78 W NE1 127.900 -78 W HD1 7.030 -78 W HE3 7.590 -78 W CZ3 120.340 -78 W CZ2 114.440 -78 W HE1 9.660 -78 W HZ3 6.710 -78 W CH2 124.740 -78 W HZ2 7.420 -78 W HH2 6.680 -78 W C 176.300 -79 I N 123.960 -79 I H 9.380 -79 I CA 58.140 -79 I HA 4.950 -79 I CB 40.540 -79 I HB 1.910 -79 I HG2 0.910 -79 I CG2 16.840 -79 I CG1 26.640 -79 I HG13 1.420 -79 I C 176.200 -80 C N 133.960 -80 C H 9.450 -80 C CA 60.040 -80 C HA 3.840 -80 C CB 28.940 -80 C HB2 2.600 -80 C HB3 2.830 -80 C C 177.800 -81 D N 130.960 -81 D H 9.000 -81 D CA 55.240 -81 D HA 4.440 -81 D HB2 2.710 -81 D HB3 3.140 -82 R H 9.470 -82 R CA 56.940 -82 R HA 4.690 -82 R HB2 1.740 -82 R HB3 1.740 -82 R HG2 1.580 -82 R HG3 1.580 -83 S CA 59.040 -83 S C 176.300 -84 G N 111.360 -84 G H 8.020 -84 G CA 45.940 -84 G HA2 4.210 -84 G HA3 3.860 -84 G C 173.500 -85 E N 119.160 -85 E H 7.800 -85 E CA 56.240 -85 E HA 4.480 -85 E CB 30.840 -85 E HB2 1.870 -85 E HB3 2.250 -85 E CG 36.440 -85 E HG2 1.910 -85 E HG3 2.170 -85 E C 176.100 -86 T N 111.260 -86 T H 9.320 -86 T CA 61.240 -86 T HA 5.240 -86 T CB 71.540 -86 T HB 4.800 -86 T HG2 1.480 -86 T C 175.500 -87 F N 120.060 -87 F H 8.280 -87 F CA 61.240 -87 F HA 4.160 -87 F CB 40.240 -87 F HB2 2.710 -87 F HB3 2.710 -87 F HD1 7.260 -87 F HD2 7.260 -87 F HE1 6.930 -87 F HE2 6.930 -87 F CD1 132.540 -87 F CE1 130.140 -87 F CZ 122.140 -87 F HZ 7.050 -87 F C 175.700 -88 W N 114.460 -88 W H 7.280 -88 W CA 59.240 -88 W HA 4.200 -88 W CB 29.040 -88 W HB2 3.290 -88 W HB3 3.060 -88 W CD1 128.140 -88 W CE3 121.740 -88 W NE1 128.900 -88 W HD1 7.690 -88 W HE3 7.370 -88 W HE1 10.450 -88 W C 178.200 -89 D N 116.960 -89 D H 7.570 -89 D CA 57.640 -89 D HA 4.410 -89 D CB 39.540 -89 D HB2 2.710 -89 D HB3 2.890 -89 D C 179.100 -90 L N 119.660 -90 L H 7.740 -90 L CA 57.640 -90 L HA 3.940 -90 L CB 41.440 -90 L HB2 0.650 -90 L HB3 1.470 -90 L CG 25.740 -90 L HG 1.360 -90 L HD1 0.400 -90 L HD2 0.460 -90 L CD1 21.540 -90 L CD2 21.840 -90 L C 179.600 -91 L N 120.160 -91 L H 8.680 -91 L CA 58.140 -91 L HA 3.750 -91 L CB 40.240 -91 L HB2 1.280 -91 L HB3 1.280 -91 L CG 26.940 -91 L HG 0.620 -91 L HD1 0.160 -91 L HD2 0.290 -91 L CD1 22.440 -91 L CD2 23.140 -91 L C 178.400 -92 E N 116.860 -92 E H 8.490 -92 E CA 60.340 -92 E HA 4.010 -92 E CB 29.140 -92 E HB2 2.190 -92 E HB3 2.190 -92 E CG 39.940 -92 E HG2 2.420 -92 E HG3 2.420 -92 E C 180.200 -93 Q N 119.960 -93 Q H 8.040 -93 Q CA 59.340 -93 Q HA 4.120 -93 Q CB 30.240 -93 Q HB2 1.940 -93 Q HB3 2.180 -93 Q CG 33.940 -93 Q HG2 2.320 -93 Q HG3 2.500 -93 Q NE2 111.300 -93 Q HE21 7.420 -93 Q HE22 6.890 -93 Q C 178.400 -94 A N 121.760 -94 A H 8.170 -94 A CA 54.840 -94 A HA 4.210 -94 A HB 1.530 -94 A CB 18.840 -94 A C 179.300 -95 A N 119.260 -95 A H 9.280 -95 A CA 54.640 -95 A HA 3.830 -95 A HB 1.480 -95 A CB 17.240 -95 A C 178.300 -96 T N 115.160 -96 T H 8.210 -96 T CA 65.340 -96 T HA 4.720 -96 T CB 69.440 -96 T HB 4.410 -96 T HG2 1.100 -96 T CG2 20.040 -96 T C 177.500 -97 Q N 120.560 -97 Q H 7.700 -97 Q CA 58.840 -97 Q HA 3.880 -97 Q CB 28.140 -97 Q HB2 2.130 -97 Q HB3 2.130 -97 Q CG 33.740 -97 Q HG2 2.400 -97 Q HG3 2.440 -97 Q NE2 110.700 -97 Q HE21 7.390 -97 Q HE22 6.800 -97 Q C 178.600 -98 Q N 116.060 -98 Q H 7.930 -98 Q CA 58.540 -98 Q HA 3.840 -98 Q CB 27.540 -98 Q HB2 1.990 -98 Q HB3 1.990 -98 Q CG 36.540 -98 Q HG2 2.390 -98 Q HG3 2.420 -98 Q NE2 107.200 -98 Q HE21 7.090 -98 Q HE22 6.550 -98 Q C 176.500 -99 A N 118.460 -99 A H 8.390 -99 A CA 53.140 -99 A HA 4.350 -99 A HB 1.560 -99 A C 178.900 -100 G N 103.460 -100 G H 7.580 -100 G CA 45.440 -100 G HA2 4.060 -100 G HA3 3.730 -100 G C 173.100 -101 E N 114.660 -101 E H 7.720 -101 E CA 53.740 -101 E HA 4.680 -101 E CB 32.140 -101 E HB2 2.070 -101 E HB3 2.070 -101 E CG 35.040 -101 E HG2 2.110 -101 E HG3 2.110 -101 E C 173.100 -102 T N 114.560 -102 T H 8.420 -102 T CA 65.040 -102 T HA 3.920 -102 T CB 69.240 -102 T HB 3.880 -102 T HG2 1.100 -102 T CG2 21.240 -102 T C 174.600 -103 V N 129.960 -103 V H 8.340 -103 V CA 61.740 -103 V HA 4.040 -103 V CB 32.740 -103 V HB 1.760 -103 V HG1 0.100 -103 V HG2 0.600 -103 V CG1 19.940 -103 V C 173.700 -104 S N 117.760 -104 S H 7.760 -104 S CA 55.840 -104 S HA 4.530 -104 S CB 64.840 -104 S HB2 3.620 -104 S HB3 3.620 -104 S C 174.400 -105 F N 123.660 -105 F H 9.680 -105 F CA 58.240 -105 F HA 4.450 -105 F HB2 2.540 -105 F HB3 2.660 -105 F HD1 7.300 -105 F HD2 7.300 -105 F HE1 7.060 -105 F HE2 7.060 -105 F CD1 131.140 -105 F CE1 130.140 -105 F CZ 131.940 -105 F HZ 6.740 -106 R H 7.540 -106 R HA 4.000 -106 R HB2 1.590 -106 R HB3 1.760 -106 R HG2 1.360 -106 R HG3 1.170 - -S2 -19 0.912546690868 E -23 0.730337921417 D -37 0.644022505677 G -50 0.906511415113 I -51 0.922080485522 I -68 0.892207617895 G -91 0.872390338844 L -95 0.878899193334 A -98 0.874938042272 Q - -pH -7.00 diff --git a/train_model/shifts/R051_bmr5799.tab b/train_model/shifts/R051_bmr5799.tab deleted file mode 100644 index e98f774..0000000 --- a/train_model/shifts/R051_bmr5799.tab +++ /dev/null @@ -1,1320 +0,0 @@ -DATA SEQUENCE EKKKKLILFDFDSTLVNNETIDEIAREAGVEEEVKKITKEAMEGKLNFEQSLRKRVSLLKDLPIEKVEKAIKRITPTEGAEETIKELKNRGYVVAVVSGGFDIAVNKIKEKLGLDYAFANRLIVKDGKLTGDVEGEVLKENAKGEILEKIAKIEGINLEDTVAVGDGANDISMFKKAGLKIAFCAKPILKEKADICIEKRDLREILKYIK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -2 E CA 56.510 -2 E HA 4.470 -2 E CB 30.710 -2 E HB3 2.090 -2 E C 175.910 -3 K N 123.400 -3 K H 8.420 -3 K CA 55.610 -3 K HA 4.410 -3 K CB 33.310 -3 K HB2 1.880 -3 K HB3 2.110 -3 K C 176.110 -4 K N 124.000 -4 K H 8.310 -4 K CA 55.610 -4 K HA 4.410 -4 K CB 33.510 -4 K HB2 1.810 -4 K HB3 2.090 -4 K C 176.010 -5 K N 123.800 -5 K H 8.410 -5 K CA 56.210 -5 K HA 4.440 -5 K CB 33.810 -5 K HB3 1.820 -5 K C 174.910 -6 K N 119.800 -6 K H 7.060 -6 K CA 54.310 -6 K HA 4.790 -6 K CB 35.810 -6 K C 174.310 -7 L N 121.000 -7 L H 7.830 -7 L CA 53.210 -7 L HA 5.520 -7 L CB 47.110 -7 L HB3 1.650 -7 L C 174.110 -8 I N 125.600 -8 I H 9.220 -8 I CA 57.910 -8 I HA 5.350 -8 I CB 40.910 -8 I HB 1.600 -8 I C 171.010 -9 L N 129.600 -9 L H 9.310 -9 L CA 52.210 -9 L HA 5.010 -9 L CB 45.110 -9 L HB3 2.100 -9 L C 174.110 -10 F N 122.100 -10 F H 9.090 -10 F CA 57.110 -10 F HA 5.070 -10 F CB 38.510 -10 F C 177.610 -11 D N 119.200 -11 D H 8.400 -11 D CA 53.510 -11 D C 175.410 -12 F N 124.400 -12 F H 7.750 -12 F CA 59.410 -12 F C 175.610 -13 D N 121.800 -13 D H 8.980 -13 D CA 57.910 -13 D C 175.810 -14 S N 118.700 -14 S H 7.620 -14 S CA 63.610 -14 S CB 61.210 -14 S C 173.910 -15 T N 120.600 -15 T H 7.890 -15 T CA 65.010 -15 T HA 4.730 -15 T CB 67.910 -15 T C 173.310 -16 L N 124.000 -16 L H 7.680 -16 L CA 56.610 -16 L HA 3.840 -16 L CB 44.110 -16 L HB3 1.680 -16 L C 176.110 -17 V H 7.210 -17 V CA 57.410 -17 V HA 4.770 -17 V CB 33.510 -17 V HB 2.030 -17 V C 175.710 -18 N N 116.200 -18 N H 8.090 -18 N CA 53.810 -18 N HA 4.590 -18 N CB 39.810 -18 N HB2 2.480 -18 N HB3 2.770 -18 N C 175.710 -19 N N 112.800 -19 N H 7.500 -19 N CA 52.210 -19 N HA 4.850 -19 N CB 42.310 -19 N C 172.910 -20 E N 116.100 -20 E H 8.380 -20 E CA 54.810 -20 E C 176.810 -21 T N 123.300 -21 T H 9.310 -21 T CA 68.110 -21 T C 176.410 -22 I N 118.500 -22 I H 8.860 -22 I CA 64.710 -22 I HA 3.540 -22 I CB 36.310 -22 I C 176.210 -23 D N 123.700 -23 D H 6.730 -23 D CA 57.210 -23 D HA 4.250 -23 D CB 39.910 -23 D C 179.310 -24 E N 118.000 -24 E H 7.920 -24 E CA 58.110 -24 E HA 4.290 -24 E CB 29.310 -24 E C 180.110 -25 I N 118.500 -25 I H 7.990 -25 I CA 65.110 -25 I HA 3.510 -25 I CB 38.210 -25 I C 178.010 -26 A N 120.600 -26 A H 8.520 -26 A CA 54.410 -26 A HA 3.860 -26 A CB 19.210 -26 A C 179.710 -27 R N 117.700 -27 R H 7.650 -27 R CA 59.110 -27 R HA 4.240 -27 R CB 30.210 -27 R C 179.710 -28 E N 117.700 -28 E H 7.580 -28 E CA 56.910 -28 E HA 4.520 -28 E CB 29.910 -28 E C 177.610 -29 A N 117.800 -29 A H 7.500 -29 A CA 51.110 -29 A HA 4.520 -29 A HB 1.650 -29 A C 177.010 -30 G N 106.400 -30 G H 7.730 -30 G CA 46.010 -30 G HA2 4.280 -30 G C 175.810 -31 V N 110.900 -31 V H 7.530 -31 V CA 58.910 -31 V HA 5.080 -31 V CB 31.310 -31 V HB 2.130 -31 V C 175.610 -32 E N 122.500 -32 E H 8.530 -32 E CA 60.010 -32 E HA 3.750 -32 E CB 29.810 -32 E HB3 2.050 -32 E C 177.610 -33 E N 118.400 -33 E H 8.740 -33 E CA 59.610 -33 E HA 3.990 -33 E CB 28.910 -33 E C 179.310 -34 E N 119.000 -34 E H 8.380 -34 E CA 58.910 -34 E HA 4.120 -34 E CB 29.810 -34 E C 179.510 -35 V N 117.900 -35 V H 7.960 -35 V CA 67.110 -35 V HA 3.530 -35 V CB 31.610 -35 V C 177.210 -36 K N 118.300 -36 K H 8.850 -36 K CA 59.010 -36 K HA 4.300 -36 K CB 32.710 -36 K HB3 1.960 -36 K C 180.410 -37 K N 119.100 -37 K H 7.260 -37 K CA 59.210 -37 K HA 4.100 -37 K CB 32.710 -37 K HB3 2.040 -37 K C 178.510 -38 I N 119.800 -38 I H 7.380 -38 I CA 64.410 -38 I HA 3.840 -38 I CB 38.210 -38 I HB 2.130 -38 I C 178.310 -39 T N 119.200 -39 T H 9.220 -39 T CA 66.010 -39 T HA 3.750 -39 T CB 68.110 -39 T C 176.310 -40 K N 121.000 -40 K H 7.900 -40 K CA 59.810 -40 K HA 4.090 -40 K CB 32.810 -40 K C 178.710 -41 E N 117.900 -41 E H 8.010 -41 E CA 59.510 -41 E HA 4.120 -41 E CB 29.410 -41 E C 180.110 -42 A N 121.600 -42 A H 8.950 -42 A CA 55.110 -42 A HA 4.330 -42 A CB 18.310 -42 A C 182.410 -43 M N 119.500 -43 M H 8.930 -43 M CA 57.110 -43 M HA 4.780 -43 M CB 34.510 -43 M C 178.910 -44 E N 116.300 -44 E H 8.240 -44 E CA 56.610 -44 E HA 4.380 -44 E HB3 2.300 -44 E C 177.910 -45 G N 106.700 -45 G H 7.860 -45 G CA 45.110 -45 G HA2 4.280 -45 G C 174.610 -46 K N 118.300 -46 K H 8.250 -46 K CA 56.710 -46 K HA 4.320 -46 K HB3 1.800 -46 K C 175.610 -47 L N 115.000 -47 L H 6.810 -47 L CA 52.410 -47 L HA 4.760 -47 L C 176.010 -48 N N 122.300 -48 N H 8.650 -48 N CA 53.610 -48 N CB 40.210 -48 N C 175.710 -49 F N 128.500 -49 F H 9.640 -49 F CA 63.010 -49 F HA 3.970 -49 F CB 38.910 -49 F C 178.010 -50 E N 124.300 -50 E H 9.210 -50 E CA 60.010 -50 E HA 3.620 -50 E CB 28.510 -50 E C 178.910 -51 Q N 117.900 -51 Q H 8.840 -51 Q CA 58.510 -51 Q HA 4.030 -51 Q CB 28.410 -51 Q C 179.710 -52 S N 115.700 -52 S H 8.380 -52 S CA 61.010 -52 S HA 4.200 -52 S CB 62.610 -52 S C 177.510 -53 L N 132.300 -53 L H 8.440 -53 L CA 57.310 -53 L HA 4.060 -53 L CB 41.810 -53 L C 178.310 -54 R N 118.000 -54 R H 8.500 -54 R CA 59.810 -54 R CB 29.110 -54 R C 180.510 -55 K N 118.800 -55 K H 8.330 -55 K CA 58.510 -55 K HA 4.230 -55 K CB 32.410 -55 K HB3 1.930 -55 K C 179.510 -56 R N 116.700 -56 R H 7.520 -56 R CA 60.310 -56 R HA 3.910 -56 R CB 31.810 -56 R C 177.210 -57 V N 115.100 -57 V H 8.480 -57 V CA 65.810 -57 V HA 3.520 -57 V HB 2.040 -57 V C 178.810 -58 S N 116.400 -58 S H 7.980 -58 S CA 62.010 -58 S HA 4.440 -58 S C 177.310 -59 L N 120.200 -59 L H 7.090 -59 L CA 56.010 -59 L HA 4.310 -59 L CB 41.910 -59 L HB3 1.570 -59 L C 177.010 -60 L N 116.600 -60 L H 7.710 -60 L CA 52.610 -60 L HA 4.280 -60 L CB 41.410 -60 L HB2 1.660 -60 L HB3 1.930 -60 L C 174.910 -61 K N 117.500 -61 K H 6.770 -61 K CA 58.410 -61 K HA 3.330 -61 K CB 32.810 -61 K HB3 1.800 -61 K C 176.310 -62 D N 118.700 -62 D H 8.710 -62 D CA 56.810 -62 D HA 4.310 -62 D HB2 2.990 -62 D HB3 3.320 -63 L H 7.970 -63 L CA 53.410 -63 L HA 4.650 -64 P CA 62.910 -64 P HA 4.940 -64 P CB 33.410 -64 P C 179.610 -65 I N 124.400 -65 I H 8.620 -65 I CA 61.510 -65 I HA 4.030 -65 I CB 38.810 -65 I HB 1.660 -65 I C 177.110 -66 E N 121.900 -66 E H 9.400 -66 E CA 59.510 -66 E HA 4.270 -66 E CB 28.710 -66 E C 180.110 -67 K N 117.600 -67 K H 7.640 -67 K CA 58.510 -67 K HA 4.250 -67 K CB 32.510 -67 K HB2 1.940 -67 K HB3 2.200 -67 K C 178.610 -68 V N 120.300 -68 V H 7.280 -68 V CA 66.110 -68 V HA 3.540 -68 V CB 31.210 -68 V C 178.110 -69 E N 117.200 -69 E H 8.160 -69 E CA 59.310 -69 E HA 3.930 -69 E CB 29.410 -69 E HB3 2.120 -69 E C 179.110 -70 K N 118.800 -70 K H 7.490 -70 K CA 59.210 -70 K HA 3.990 -70 K CB 33.210 -70 K HB3 2.050 -70 K C 178.910 -71 A N 120.900 -71 A H 7.550 -71 A CA 54.410 -71 A HA 4.110 -71 A CB 19.310 -71 A HB 1.580 -71 A C 179.910 -72 I N 113.200 -72 I H 8.040 -72 I CA 63.010 -72 I HA 3.920 -72 I CB 37.510 -72 I HB 2.210 -72 I C 178.810 -73 K N 120.700 -73 K H 7.620 -73 K CA 58.310 -73 K HA 4.170 -73 K CB 32.610 -73 K HB3 2.050 -73 K C 177.610 -74 R N 114.900 -74 R H 7.470 -74 R CA 57.010 -74 R HA 4.300 -74 R CB 31.210 -74 R C 176.910 -75 I N 120.100 -75 I H 7.410 -75 I CA 61.510 -75 I HA 3.840 -75 I HB 2.170 -76 T H 8.650 -76 T CA 57.510 -76 T HA 5.010 -77 P CA 62.510 -77 P HA 4.700 -77 P CB 32.310 -77 P HB3 2.080 -77 P C 175.310 -78 T N 125.100 -78 T H 8.760 -78 T CA 62.210 -78 T HA 3.910 -78 T CB 69.410 -78 T HB 3.670 -78 T C 173.210 -79 E N 128.700 -79 E H 8.940 -79 E CA 57.910 -79 E HA 4.220 -79 E HB3 2.350 -79 E C 176.310 -80 G N 112.700 -80 G H 8.970 -80 G CA 45.110 -80 G HA3 3.950 -80 G HA2 4.450 -80 G C 177.010 -81 A N 125.400 -81 A H 8.500 -81 A CA 56.510 -81 A HA 3.710 -81 A CB 19.110 -81 A HB 1.460 -81 A C 178.310 -82 E N 117.500 -82 E H 9.220 -82 E CA 60.410 -82 E HA 3.830 -82 E CB 29.110 -82 E C 179.410 -83 E N 118.900 -83 E H 8.960 -83 E CA 59.310 -83 E HA 3.970 -83 E CB 29.610 -83 E HB3 1.790 -83 E C 179.510 -84 T N 116.900 -84 T H 8.080 -84 T CA 67.710 -84 T HA 4.590 -84 T HB 4.460 -84 T C 176.010 -85 I N 121.000 -85 I H 8.400 -85 I CA 64.210 -85 I HA 3.650 -85 I CB 36.310 -85 I C 177.610 -86 K N 118.500 -86 K H 7.740 -86 K CA 59.610 -86 K HA 4.030 -86 K CB 32.410 -86 K HB3 2.010 -86 K C 179.510 -87 E N 119.000 -87 E H 7.790 -87 E CA 57.910 -87 E HA 4.450 -87 E CB 28.810 -87 E HB2 2.340 -87 E HB3 2.750 -87 E C 179.310 -88 L N 119.900 -88 L H 8.610 -88 L CA 57.810 -88 L HA 3.880 -88 L CB 41.410 -88 L C 180.210 -89 K N 119.600 -89 K H 8.470 -89 K CA 59.610 -89 K HA 4.480 -89 K CB 31.410 -89 K C 181.710 -90 N N 120.700 -90 N H 8.100 -90 N CA 55.410 -90 N HA 4.650 -90 N CB 38.410 -90 N HB3 3.130 -90 N C 177.310 -91 R N 117.700 -91 R H 7.860 -91 R CA 56.210 -91 R HA 4.460 -91 R HB2 1.870 -91 R HB3 2.340 -91 R C 175.910 -92 G N 106.400 -92 G H 7.950 -92 G CA 45.310 -92 G HA2 3.910 -92 G C 174.710 -93 Y N 118.500 -93 Y H 8.040 -93 Y CA 57.810 -93 Y HA 4.560 -93 Y CB 37.810 -93 Y HB3 2.710 -93 Y C 177.010 -94 V N 123.600 -94 V H 8.880 -94 V CA 62.410 -94 V HA 4.260 -94 V CB 32.710 -94 V C 175.910 -95 V N 126.600 -95 V H 9.870 -95 V CA 60.610 -95 V HA 5.200 -95 V CB 33.710 -95 V C 174.710 -96 A N 129.100 -96 A H 9.210 -96 A CA 49.110 -96 A HA 5.820 -96 A CB 26.510 -96 A HB 1.570 -96 A C 174.710 -97 V N 118.700 -97 V H 8.300 -97 V CA 57.710 -97 V CB 35.410 -97 V HB 1.230 -97 V C 172.010 -98 V N 124.900 -98 V H 8.830 -98 V CA 58.610 -98 V HA 5.400 -98 V C 172.510 -99 S N 118.100 -99 S H 8.490 -99 S CA 55.510 -99 S C 173.010 -100 G N 117.800 -100 G H 9.120 -100 G CA 45.110 -100 G C 174.110 -101 G N 107.800 -101 G H 8.550 -101 G CA 42.910 -101 G C 174.310 -102 F N 116.900 -102 F H 7.140 -102 F CA 55.410 -102 F HA 5.450 -102 F CB 42.910 -102 F HB2 2.520 -102 F HB3 3.840 -102 F C 176.910 -103 D N 128.200 -103 D H 9.580 -103 D CA 56.910 -103 D HA 3.880 -103 D CB 39.010 -103 D C 177.210 -104 I N 117.900 -104 I H 8.140 -104 I CA 63.610 -104 I HA 4.110 -104 I CB 38.110 -104 I HB 1.970 -104 I C 176.210 -105 A N 120.800 -105 A H 7.260 -105 A CA 53.110 -105 A HA 4.570 -105 A CB 20.710 -105 A HB 1.640 -105 A C 178.410 -106 V N 116.800 -106 V H 7.550 -106 V CA 64.510 -106 V HA 2.960 -106 V CB 31.610 -106 V C 178.410 -107 N N 118.000 -107 N H 9.030 -107 N CA 55.310 -107 N HA 4.380 -107 N CB 37.310 -107 N HB3 2.840 -107 N C 178.210 -108 K N 118.000 -108 K H 6.940 -108 K CA 58.210 -108 K HA 4.240 -108 K CB 32.310 -108 K HB3 2.030 -108 K C 179.510 -109 I N 119.300 -109 I H 7.110 -109 I CA 60.710 -109 I HA 4.060 -109 I CB 36.510 -109 I C 177.410 -110 K N 122.500 -110 K H 8.700 -110 K CA 59.710 -110 K HA 3.790 -110 K CB 32.110 -110 K C 178.410 -111 E N 116.700 -111 E H 7.660 -111 E CA 58.210 -111 E HA 4.200 -111 E CB 29.810 -111 E HB3 2.160 -111 E C 178.810 -112 K N 119.100 -112 K H 7.710 -112 K CA 58.310 -112 K HA 4.180 -112 K CB 33.310 -112 K HB3 2.100 -112 K C 178.310 -113 L N 113.000 -113 L H 8.130 -113 L CA 53.910 -113 L HA 4.470 -113 L HB3 1.640 -113 L C 176.810 -114 G N 108.300 -114 G H 7.610 -114 G CA 46.610 -114 G HA2 3.960 -114 G C 175.610 -115 L N 116.100 -115 L H 7.650 -115 L CA 54.510 -115 L HA 4.160 -115 L CB 41.810 -115 L C 176.210 -116 D N 119.200 -116 D H 8.450 -116 D CA 57.410 -116 D HA 4.440 -116 D CB 43.710 -116 D HB2 2.580 -116 D HB3 2.840 -116 D C 176.210 -117 Y N 111.100 -117 Y H 7.330 -117 Y CA 56.710 -117 Y HA 4.720 -117 Y CB 45.210 -117 Y C 174.910 -118 A N 122.400 -118 A H 8.600 -118 A CA 51.110 -118 A HA 5.360 -118 A CB 22.610 -118 A HB 1.110 -118 A C 174.910 -119 F N 121.200 -119 F H 8.180 -119 F CA 56.710 -119 F HA 4.930 -119 F CB 43.610 -119 F HB3 3.020 -119 F C 173.710 -120 A N 123.100 -120 A H 8.430 -120 A CA 50.410 -120 A HA 5.760 -120 A CB 21.510 -120 A HB 1.220 -120 A C 176.910 -121 N N 116.800 -121 N H 7.950 -121 N CA 53.210 -121 N HA 5.300 -121 N CB 39.610 -121 N HB3 2.880 -121 N C 173.710 -122 R N 116.900 -122 R H 9.300 -122 R CA 55.110 -122 R HA 5.060 -122 R CB 33.410 -122 R C 175.410 -123 L N 124.300 -123 L H 8.840 -123 L CA 53.610 -123 L HA 4.260 -123 L CB 42.710 -123 L HB3 1.340 -123 L C 176.810 -124 I N 122.800 -124 I H 7.080 -124 I CA 60.310 -124 I HA 4.210 -124 I CB 34.910 -124 I C 176.010 -125 V N 130.000 -125 V H 8.510 -125 V CA 60.410 -125 V HA 4.690 -125 V CB 35.010 -125 V HB 1.930 -125 V C 175.210 -126 K N 126.900 -126 K H 8.980 -126 K CA 55.510 -126 K HA 4.600 -126 K CB 36.110 -126 K HB3 1.700 -126 K C 176.110 -127 D N 127.400 -127 D H 9.460 -127 D CA 55.410 -127 D HA 4.370 -127 D HB2 2.730 -127 D HB3 3.020 -127 D C 176.110 -128 G N 101.500 -128 G H 8.510 -128 G CA 45.310 -128 G C 174.510 -129 K N 120.200 -129 K H 7.890 -129 K CA 53.810 -129 K HA 5.170 -129 K CB 36.810 -129 K HB2 0.640 -129 K HB3 1.470 -129 K C 175.310 -130 L N 120.700 -130 L H 8.710 -130 L CA 55.310 -130 L HA 4.600 -130 L CB 40.210 -130 L HB3 2.040 -130 L C 180.110 -131 T N 113.400 -131 T H 8.250 -131 T CA 62.310 -131 T HA 4.540 -131 T HB 5.110 -131 T C 176.810 -132 G N 108.800 -132 G H 8.910 -132 G CA 44.410 -132 G HA3 3.540 -132 G HA2 4.410 -132 G C 172.010 -133 D N 119.400 -133 D H 7.570 -133 D CA 52.810 -133 D HA 5.120 -133 D CB 44.110 -133 D C 175.110 -134 V N 119.800 -134 V H 8.570 -134 V CA 58.610 -134 V HA 5.170 -134 V CB 35.710 -134 V C 171.910 -135 E N 122.900 -135 E H 8.540 -135 E CA 53.910 -135 E HA 4.950 -135 E HB2 1.980 -135 E HB3 2.200 -135 E C 174.110 -136 G N 107.100 -136 G H 8.400 -136 G CA 44.910 -136 G HA3 4.080 -136 G HA2 5.480 -136 G C 173.510 -137 E N 115.300 -137 E H 8.640 -137 E CA 55.710 -137 E HA 4.620 -137 E CB 31.010 -137 E C 176.410 -138 V N 122.700 -138 V H 8.910 -138 V CA 59.110 -138 V HA 4.330 -138 V C 176.210 -139 L N 121.000 -139 L H 7.790 -139 L CA 55.710 -139 L C 176.610 -140 K N 115.500 -140 K H 7.990 -140 K CA 55.610 -140 K HA 4.560 -140 K CB 33.610 -140 K C 178.810 -141 E N 121.900 -141 E H 9.010 -141 E CA 59.210 -141 E HA 4.170 -141 E CB 30.010 -141 E C 177.710 -142 N N 114.400 -142 N H 8.300 -142 N CA 52.010 -142 N HA 4.980 -142 N CB 38.310 -142 N HB3 3.020 -142 N C 177.410 -143 A N 121.200 -143 A H 7.660 -143 A CA 55.810 -143 A HA 4.040 -143 A CB 21.010 -143 A HB 1.670 -143 A C 180.110 -144 K N 114.100 -144 K H 8.300 -144 K CA 61.710 -144 K HA 3.770 -144 K C 178.610 -145 G N 105.400 -145 G H 7.770 -145 G CA 47.310 -145 G HA2 3.610 -145 G C 175.110 -146 E N 121.400 -146 E H 7.520 -146 E CA 58.610 -146 E HA 4.120 -146 E CB 28.910 -146 E C 180.110 -147 I N 121.400 -147 I H 7.950 -147 I CA 63.110 -147 I HA 3.390 -147 I CB 38.310 -147 I C 177.010 -148 L N 121.000 -148 L H 7.650 -148 L CA 59.710 -148 L HA 3.670 -148 L CB 41.710 -148 L HB2 2.040 -148 L HB3 2.240 -148 L C 177.810 -149 E N 115.800 -149 E H 7.590 -149 E CA 59.410 -149 E HA 3.800 -149 E CB 30.310 -149 E C 178.210 -150 K N 120.500 -150 K H 8.000 -150 K CA 59.310 -150 K HA 4.010 -150 K CB 32.710 -150 K HB3 1.910 -150 K C 179.210 -151 I N 117.800 -151 I H 8.240 -151 I CA 64.310 -151 I HA 3.400 -151 I CB 37.810 -151 I C 177.810 -152 A N 121.000 -152 A H 8.070 -152 A CA 55.910 -152 A HA 3.730 -152 A CB 16.810 -152 A HB 1.470 -152 A C 179.710 -153 K N 117.000 -153 K H 8.060 -153 K CA 58.810 -153 K HA 4.160 -153 K CB 32.210 -153 K C 180.610 -154 I N 121.000 -154 I H 7.990 -154 I CA 65.010 -154 I HA 3.810 -154 I CB 38.910 -154 I C 178.910 -155 E N 115.300 -155 E H 7.930 -155 E CA 55.910 -155 E HA 4.250 -155 E HB2 1.720 -155 E HB3 2.420 -155 E C 176.810 -156 G N 110.800 -156 G H 7.890 -156 G CA 46.510 -156 G HA2 4.000 -156 G C 174.710 -157 I N 122.400 -157 I H 8.580 -157 I CA 59.810 -157 I HA 4.070 -157 I CB 41.810 -157 I HB 1.400 -157 I C 175.310 -158 N N 126.300 -158 N H 8.870 -158 N CA 52.710 -158 N HA 4.630 -158 N CB 38.810 -158 N HB2 2.830 -158 N HB3 3.100 -158 N C 177.810 -159 L N 124.000 -159 L H 8.810 -159 L CA 57.810 -159 L HA 4.000 -159 L CB 40.110 -159 L HB3 1.790 -159 L C 179.910 -160 E N 118.000 -160 E H 9.310 -160 E CA 58.710 -160 E HA 4.170 -160 E CB 28.410 -160 E C 177.310 -161 D N 121.000 -161 D H 8.030 -161 D CA 54.210 -161 D HA 5.030 -161 D CB 41.310 -161 D HB2 2.920 -161 D HB3 3.210 -161 D C 174.310 -162 T N 106.500 -162 T H 7.250 -162 T CA 59.510 -162 T HA 5.710 -162 T CB 73.110 -162 T HB 4.040 -162 T C 175.110 -163 V N 124.000 -163 V H 8.850 -163 V CA 59.810 -163 V HA 5.080 -163 V CB 35.410 -163 V HB 1.900 -163 V C 173.510 -164 A N 127.900 -164 A H 8.510 -164 A CA 49.510 -164 A HA 5.540 -164 A CB 23.410 -164 A HB 1.350 -164 A C 175.510 -165 V N 121.000 -165 V H 8.330 -165 V CA 59.710 -165 V HA 5.560 -165 V HB 1.930 -165 V C 175.410 -166 G N 110.200 -166 G H 8.280 -166 G CA 45.610 -166 G C 170.710 -167 D N 115.200 -167 D H 7.660 -167 D CA 54.210 -167 D HA 5.120 -167 D C 174.510 -168 G N 109.200 -168 G H 9.010 -168 G CA 43.810 -168 G C 175.410 -169 A N 119.100 -169 A H 8.970 -169 A CA 54.710 -169 A CB 19.410 -169 A C 179.510 -170 N N 111.800 -170 N H 8.040 -170 N CA 53.410 -170 N HA 4.040 -170 N CB 36.110 -170 N C 175.110 -171 D N 118.200 -171 D H 7.800 -171 D CA 55.410 -171 D HA 4.730 -171 D CB 41.510 -171 D C 177.610 -172 I N 122.800 -172 I H 7.540 -172 I CA 65.210 -172 I CB 37.710 -172 I C 178.610 -173 S N 113.000 -173 S H 8.520 -173 S CA 61.310 -173 S HA 4.100 -173 S CB 62.610 -173 S C 177.210 -174 M N 117.300 -174 M H 6.880 -174 M CA 57.710 -174 M HA 4.330 -174 M CB 32.510 -174 M C 177.010 -175 F N 122.800 -175 F H 7.930 -175 F CA 58.910 -175 F HA 4.240 -175 F CB 37.210 -175 F C 177.410 -176 K N 114.600 -176 K H 7.740 -176 K CA 58.610 -176 K HA 4.090 -176 K CB 32.910 -176 K HB3 1.980 -176 K C 177.510 -177 K N 114.100 -177 K H 6.860 -177 K CA 54.310 -177 K HA 4.460 -177 K CB 35.410 -177 K HB3 1.760 -177 K C 175.110 -178 A N 119.200 -178 A H 7.080 -178 A CA 50.810 -178 A HA 4.530 -178 A HB 1.260 -178 A C 177.610 -179 G N 109.500 -179 G H 7.810 -179 G CA 46.210 -179 G HA2 4.020 -179 G C 174.210 -180 L N 122.200 -180 L H 7.660 -180 L CA 54.210 -180 L HA 4.780 -180 L CB 45.110 -180 L HB3 1.640 -180 L C 174.710 -181 K N 127.500 -181 K H 9.310 -181 K CA 55.210 -181 K HA 4.110 -181 K CB 31.210 -181 K C 175.410 -182 I N 125.300 -182 I H 8.830 -182 I CA 59.910 -182 I HA 4.810 -182 I CB 38.910 -182 I HB 2.100 -182 I C 174.010 -183 A N 130.900 -183 A H 9.000 -183 A CA 49.710 -183 A HA 5.150 -183 A CB 20.110 -183 A HB 1.510 -183 A C 175.110 -184 F N 129.500 -184 F H 9.290 -184 F CA 57.110 -184 F HA 4.750 -184 F CB 41.510 -184 F HB2 2.590 -184 F HB3 3.160 -184 F C 171.110 -185 C N 125.500 -185 C H 8.970 -185 C CA 59.510 -185 C HA 3.770 -185 C CB 26.410 -185 C HB3 2.650 -185 C C 176.410 -186 A N 117.900 -186 A H 8.310 -186 A CA 52.110 -186 A HA 4.620 -186 A HB 1.630 -187 K H 8.480 -187 K CA 53.910 -188 P CA 66.810 -188 P HA 4.080 -188 P CB 32.210 -188 P C 177.810 -189 I N 114.300 -189 I H 8.120 -189 I CA 62.310 -189 I HA 4.110 -189 I CB 37.710 -189 I C 174.910 -190 L N 120.900 -190 L H 7.080 -190 L CA 55.010 -190 L HA 4.160 -190 L CB 43.810 -190 L C 179.510 -191 K N 118.000 -191 K H 7.640 -191 K CA 60.110 -191 K HA 3.670 -191 K CB 32.310 -191 K HB3 1.930 -191 K C 179.210 -192 E N 113.500 -192 E H 7.420 -192 E CA 57.710 -192 E HA 4.140 -192 E CB 30.010 -192 E HB3 2.120 -192 E C 177.010 -193 K N 115.600 -193 K H 7.350 -193 K CA 53.810 -193 K HA 4.580 -193 K CB 33.910 -193 K HB2 1.920 -193 K HB3 2.380 -193 K C 175.710 -194 A N 120.800 -194 A H 7.180 -194 A CA 51.510 -194 A HA 4.010 -194 A CB 22.710 -194 A HB 0.590 -194 A C 177.410 -195 D N 118.800 -195 D H 8.520 -195 D CA 56.910 -195 D HA 4.750 -195 D CB 43.210 -195 D HB3 2.810 -195 D C 176.210 -196 I N 117.800 -196 I H 7.450 -196 I CA 58.310 -196 I HA 4.310 -196 I CB 42.610 -196 I HB 1.450 -196 I C 174.510 -197 C N 124.000 -197 C H 8.740 -197 C CA 57.010 -197 C HA 5.310 -197 C C 173.910 -198 I N 125.600 -198 I H 8.850 -198 I CA 60.010 -198 I HA 4.330 -198 I C 175.910 -199 E N 126.000 -199 E H 8.870 -199 E CA 54.810 -199 E HA 4.860 -199 E CB 30.510 -199 E HB2 1.650 -199 E HB3 2.370 -199 E C 175.610 -200 K N 122.100 -200 K H 6.980 -200 K CA 54.110 -200 K HA 4.780 -200 K CB 34.810 -200 K HB3 1.770 -200 K C 175.510 -201 R N 126.800 -201 R H 8.560 -201 R CA 55.610 -201 R HA 4.070 -201 R CB 27.810 -201 R C 174.610 -202 D N 125.000 -202 D H 8.320 -202 D CA 53.210 -202 D HA 4.760 -202 D CB 42.610 -202 D HB3 2.680 -202 D C 178.210 -203 L N 127.000 -203 L H 9.240 -203 L CA 57.010 -203 L HA 4.000 -203 L CB 42.210 -203 L HB2 1.230 -203 L HB3 1.450 -203 L C 177.710 -204 R N 116.200 -204 R H 8.680 -204 R CA 57.910 -204 R HA 4.210 -204 R CB 29.510 -204 R C 181.010 -205 E N 118.700 -205 E H 8.010 -205 E CA 58.310 -205 E HA 4.030 -205 E CB 32.110 -205 E HB3 2.460 -205 E C 179.110 -206 I N 111.700 -206 I H 7.980 -206 I CA 64.410 -206 I HA 4.030 -206 I CB 37.910 -206 I HB 2.120 -206 I C 177.810 -207 L N 116.300 -207 L H 7.470 -207 L CA 56.110 -207 L HA 3.930 -207 L CB 40.910 -207 L HB3 1.590 -207 L C 178.210 -208 K N 115.800 -208 K H 7.260 -208 K CA 57.510 -208 K HA 4.010 -208 K CB 32.110 -208 K HB3 1.340 -208 K C 177.210 -209 Y N 114.800 -209 Y H 7.410 -209 Y CA 57.810 -209 Y HA 4.620 -209 Y CB 40.910 -209 Y HB2 2.600 -209 Y HB3 3.420 -209 Y C 174.910 -210 I N 115.700 -210 I H 6.930 -210 I CA 59.410 -210 I HA 4.320 -210 I HB 1.990 -211 K H 8.240 -211 K HA 4.310 - -S2 -3 0.54050137375 K -4 0.573876387791 K -5 0.610164751751 K -18 0.58806492191 N -32 0.904528036848 E -33 0.905622835425 E -36 0.886882000406 K -59 0.653952359303 L -82 0.93432982241 E -94 0.71559242191 V -97 0.914190253147 NONE -100 0.842020219296 G -176 0.842865281278 K - -pH -6.20 diff --git a/train_model/shifts/R052_bmr5843.tab b/train_model/shifts/R052_bmr5843.tab deleted file mode 100644 index c56af67..0000000 --- a/train_model/shifts/R052_bmr5843.tab +++ /dev/null @@ -1,1359 +0,0 @@ -DATA SEQUENCE GSHMEEAKGPVKHVLLASFKDGVSPEKIEELIKGYANLVNLIEPMKAFHWGKDVSIENLHQGYTHIFESTFESKEAVAEYIAHPAHVEFATIFLGSLDKVLVIDYKPTSVSL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 G CA 44.920 -1 G HA2 3.940 -1 G C 173.750 -2 S N 120.780 -2 S H 7.860 -2 S CA 59.820 -2 S HA 4.250 -2 S CB 64.020 -2 S HB3 3.780 -3 H N 112.280 -3 H H 8.190 -3 H CA 55.920 -3 H HA 4.620 -3 H CB 29.720 -3 H HB2 3.110 -3 H HB3 3.170 -3 H CD2 119.720 -3 H CE1 138.320 -3 H HD2 7.080 -3 H HE1 7.390 -3 H C 175.050 -4 M N 121.680 -4 M H 8.320 -4 M CA 55.320 -4 M HA 4.390 -4 M CB 32.620 -4 M HB2 2.000 -4 M HB3 1.910 -4 M CG 31.720 -4 M HG2 2.440 -4 M HG3 2.480 -4 M C 176.150 -5 E N 122.280 -5 E H 8.440 -5 E CA 56.320 -5 E HA 4.190 -5 E CB 30.020 -5 E HB2 1.870 -5 E HB3 1.940 -5 E HG3 2.200 -5 E C 176.450 -6 E N 122.580 -6 E H 8.400 -6 E CA 55.920 -6 E HA 4.170 -6 E CB 30.420 -6 E HB3 1.950 -6 E HG3 2.210 -6 E C 176.250 -7 A N 125.680 -7 A H 8.390 -7 A CA 52.020 -7 A HA 4.290 -7 A HB 1.400 -7 A CB 19.020 -7 A C 178.050 -8 K N 120.080 -8 K H 8.540 -8 K CA 56.920 -8 K HA 4.140 -8 K CB 33.020 -8 K HB2 1.840 -8 K HB3 1.760 -8 K CG 24.920 -8 K HG2 1.500 -8 K HG3 1.420 -8 K CD 29.120 -8 K HD3 1.640 -8 K CE 42.020 -8 K HE3 2.930 -8 K C 175.950 -9 G N 105.580 -9 G H 7.450 -9 G CA 44.020 -9 G HA2 3.790 -9 G HA3 3.620 -10 P CD 50.120 -10 P CA 62.420 -10 P HA 4.410 -10 P CB 35.220 -10 P HB2 1.600 -10 P HB3 2.240 -10 P CG 24.520 -10 P HG2 1.430 -10 P HG3 1.760 -10 P HD2 3.450 -10 P HD3 3.380 -10 P C 174.150 -11 V N 116.880 -11 V H 8.440 -11 V CA 60.820 -11 V HA 4.080 -11 V CB 34.620 -11 V HB 1.300 -11 V HG1 0.570 -11 V HG2 0.460 -11 V CG1 22.020 -11 V CG2 21.320 -11 V C 174.550 -12 K N 124.580 -12 K H 8.880 -12 K CA 53.320 -12 K HA 4.830 -12 K CB 33.620 -12 K HB2 1.150 -12 K HB3 1.020 -12 K CG 24.920 -12 K HG2 0.700 -12 K HG3 0.830 -12 K CD 28.420 -12 K HD2 1.010 -12 K HD3 1.340 -12 K CE 42.020 -12 K HE3 2.490 -12 K C 173.750 -13 H N 124.880 -13 H H 9.180 -13 H CA 54.020 -13 H HA 5.780 -13 H CB 31.720 -13 H HB2 3.580 -13 H HB3 2.510 -13 H CD2 119.720 -13 H CE1 138.020 -13 H HD2 7.220 -13 H HE1 9.060 -13 H C 173.750 -14 V N 130.880 -14 V H 9.560 -14 V CA 61.420 -14 V HA 4.610 -14 V CB 33.320 -14 V HB 2.070 -14 V HG1 0.940 -14 V HG2 0.620 -14 V CG1 22.020 -14 V CG2 20.720 -14 V C 172.250 -15 L N 128.480 -15 L H 8.970 -15 L CA 53.720 -15 L HA 5.450 -15 L CB 45.620 -15 L HB2 2.010 -15 L HB3 1.440 -15 L CG 28.420 -15 L HG 1.720 -15 L HD1 1.040 -15 L HD2 0.990 -15 L CD1 27.120 -15 L CD2 26.220 -15 L C 175.650 -16 L N 127.380 -16 L H 9.770 -16 L CA 53.720 -16 L HA 5.390 -16 L CB 44.020 -16 L HB3 1.140 -16 L CG 28.420 -16 L HG 1.270 -16 L HD1 0.360 -16 L HD2 0.380 -16 L CD2 25.520 -16 L C 175.850 -17 A N 121.080 -17 A H 9.190 -17 A CA 50.420 -17 A HA 5.460 -17 A HB 1.250 -17 A CB 26.220 -17 A C 177.150 -18 S N 113.180 -18 S H 7.880 -18 S CA 56.920 -18 S HA 4.960 -18 S CB 66.020 -18 S HB3 3.880 -18 S C 174.150 -19 F N 124.280 -19 F H 9.640 -19 F CA 58.820 -19 F HA 4.630 -19 F CB 40.420 -19 F HB3 2.860 -19 F HD1 6.970 -19 F HD2 6.970 -19 F HE1 6.320 -19 F HE2 6.320 -19 F CD1 132.020 -19 F CE1 130.120 -19 F CZ 127.320 -19 F HZ 6.850 -19 F C 176.150 -20 K N 120.080 -20 K H 8.390 -20 K CA 56.920 -20 K HA 3.950 -20 K CB 33.620 -20 K HB2 1.750 -20 K HB3 1.510 -20 K CG 26.220 -20 K HG2 1.250 -20 K HG3 0.980 -20 K CD 29.720 -20 K HD3 1.510 -20 K CE 42.020 -20 K HE3 2.840 -20 K C 176.850 -21 D N 121.380 -21 D H 8.590 -21 D CA 55.620 -21 D HA 4.350 -21 D CB 40.720 -21 D HB3 2.560 -21 D C 177.550 -22 G N 111.080 -22 G H 8.610 -22 G CA 44.920 -22 G HA2 4.110 -22 G HA3 3.650 -22 G C 174.650 -23 V N 122.180 -23 V H 7.390 -23 V CA 62.720 -23 V HA 3.910 -23 V CB 31.020 -23 V HB 2.090 -23 V HG1 1.070 -23 V HG2 0.830 -23 V CG1 22.020 -23 V CG2 21.620 -23 V C 175.750 -24 S N 126.480 -24 S H 8.520 -24 S CA 57.920 -24 S HA 4.560 -24 S CB 63.020 -24 S HB2 4.370 -24 S HB3 3.960 -25 P CD 50.120 -25 P CA 65.320 -25 P HA 4.080 -25 P CB 31.720 -25 P HB2 2.330 -25 P HB3 1.880 -25 P CG 27.820 -25 P HG2 2.010 -25 P HG3 2.180 -25 P HD3 3.880 -25 P C 179.650 -26 E N 117.480 -26 E H 8.750 -26 E CA 59.820 -26 E HA 3.980 -26 E CB 28.120 -26 E HB2 1.970 -26 E HB3 1.870 -26 E CG 36.820 -26 E HG2 2.370 -26 E HG3 2.190 -26 E C 178.950 -27 K N 123.780 -27 K H 7.850 -27 K CA 57.520 -27 K HA 4.050 -27 K CB 30.420 -27 K HB2 1.790 -27 K HB3 1.970 -27 K CG 24.220 -27 K HG2 1.270 -27 K HG3 1.420 -27 K CD 27.820 -27 K HD3 1.670 -27 K CE 41.720 -27 K HE2 2.760 -27 K HE3 2.840 -27 K C 178.350 -28 I N 120.180 -28 I H 7.940 -28 I CA 66.620 -28 I HA 2.930 -28 I CB 37.220 -28 I HB 1.470 -28 I HG2 0.200 -28 I CG2 16.120 -28 I CG1 28.420 -28 I HG12 1.150 -28 I HG13 -1.030 -28 I HD1 0.250 -28 I CD1 13.220 -28 I C 177.350 -29 E N 117.180 -29 E H 7.660 -29 E CA 59.820 -29 E HA 3.690 -29 E CB 29.120 -29 E HB3 2.030 -29 E CG 36.220 -29 E HG2 2.130 -29 E HG3 2.330 -29 E C 178.750 -30 E N 119.080 -30 E H 7.660 -30 E CA 59.220 -30 E HA 3.890 -30 E CB 29.720 -30 E HB3 2.130 -30 E CG 35.920 -30 E HG2 2.130 -30 E HG3 2.330 -30 E C 180.150 -31 L N 122.480 -31 L H 8.520 -31 L CA 57.920 -31 L HA 4.240 -31 L CB 41.720 -31 L HB2 2.190 -31 L HB3 1.510 -31 L CG 26.520 -31 L HG 1.860 -31 L HD1 0.910 -31 L HD2 0.810 -31 L CD1 25.820 -31 L CD2 22.620 -31 L C 178.850 -32 I N 120.480 -32 I H 8.520 -32 I CA 66.920 -32 I HA 3.390 -32 I CB 37.220 -32 I HB 1.500 -32 I HG2 0.160 -32 I CG2 15.820 -32 I CG1 29.720 -32 I HG12 1.880 -32 I HG13 0.660 -32 I HD1 -0.120 -32 I CD1 12.620 -32 I C 177.650 -33 K N 118.280 -33 K H 7.870 -33 K CA 60.120 -33 K HA 3.730 -33 K CB 32.020 -33 K HB2 1.770 -33 K HB3 1.730 -33 K CG 25.820 -33 K HG2 1.530 -33 K HG3 1.220 -33 K CD 29.420 -33 K HD2 1.610 -33 K HD3 1.590 -33 K CE 42.020 -33 K HE2 2.870 -33 K HE3 2.860 -33 K C 179.350 -34 G N 107.180 -34 G H 8.000 -34 G CA 46.520 -34 G HA2 3.540 -34 G HA3 3.530 -34 G C 174.650 -35 Y N 126.080 -35 Y H 7.810 -35 Y CA 56.920 -35 Y CB 37.520 -35 Y HB2 2.720 -35 Y HB3 2.480 -35 Y HD1 6.200 -35 Y HD2 6.200 -35 Y HE1 6.560 -35 Y HE2 6.560 -35 Y CD1 131.020 -35 Y CE1 120.220 -35 Y C 178.650 -36 A N 118.680 -36 A H 7.740 -36 A CA 54.020 -36 A HA 2.740 -36 A HB 1.260 -36 A CB 18.420 -36 A C 180.950 -37 N N 113.980 -37 N H 7.710 -37 N CA 54.020 -37 N HA 4.280 -37 N CB 38.520 -37 N HB2 2.610 -37 N HB3 2.610 -37 N ND2 115.000 -37 N HD21 7.680 -37 N HD22 6.900 -37 N C 176.950 -38 L N 117.980 -38 L H 7.570 -38 L CA 57.520 -38 L HA 3.730 -38 L CB 40.420 -38 L HB2 2.030 -38 L HB3 1.350 -38 L CG 25.520 -38 L HG 1.730 -38 L HD1 0.780 -38 L HD2 0.510 -38 L CD1 26.220 -38 L CD2 21.620 -38 L C 177.950 -39 V N 117.580 -39 V H 7.260 -39 V CA 65.020 -39 V HA 3.370 -39 V CB 31.720 -39 V HB 1.770 -39 V HG1 0.780 -39 V HG2 0.700 -39 V CG1 22.920 -39 V CG2 20.720 -39 V C 177.150 -40 N N 112.480 -40 N H 7.130 -40 N CA 54.020 -40 N HA 4.450 -40 N CB 38.520 -40 N HB2 2.720 -40 N HB3 2.650 -40 N ND2 114.800 -40 N HD21 6.880 -40 N HD22 7.750 -40 N C 176.650 -41 L N 117.680 -41 L H 7.180 -41 L CA 55.620 -41 L HA 4.200 -41 L CB 44.020 -41 L HB2 1.430 -41 L HB3 1.320 -41 L CG 26.220 -41 L HG 1.560 -41 L HD1 0.740 -41 L HD2 0.730 -41 L CD1 22.020 -41 L CD2 25.520 -41 L C 176.350 -42 I N 118.180 -42 I H 7.940 -42 I CA 60.520 -42 I HA 3.820 -42 I CB 37.220 -42 I HB 1.930 -42 I HG2 0.840 -42 I CG2 16.820 -42 I CG1 24.920 -42 I HG12 1.240 -42 I HG13 -0.550 -42 I HD1 0.780 -42 I C 176.350 -43 E N 130.980 -43 E H 9.350 -43 E CA 61.120 -43 E HA 4.200 -43 E CB 26.220 -43 E HB3 2.070 -43 E CG 35.920 -43 E HG2 2.190 -43 E HG3 2.270 -44 P CD 49.820 -44 P CA 64.320 -44 P HA 4.310 -44 P CB 32.020 -44 P HB2 2.520 -44 P HB3 1.990 -44 P CG 27.120 -44 P HG2 1.710 -44 P HG3 2.100 -44 P HD2 4.000 -44 P HD3 3.630 -44 P C 176.250 -45 M N 117.680 -45 M H 6.950 -45 M CA 55.920 -45 M HA 3.350 -45 M CB 32.320 -45 M HB2 2.100 -45 M HB3 1.330 -45 M CG 31.720 -45 M HG3 1.770 -45 M HE 2.010 -45 M CE 17.820 -45 M C 175.050 -46 K N 123.680 -46 K H 7.960 -46 K CA 55.320 -46 K HA 4.310 -46 K CB 32.320 -46 K HB2 1.640 -46 K HB3 1.320 -46 K CG 22.620 -46 K HG2 1.430 -46 K HG3 1.330 -46 K CD 27.520 -46 K HD2 1.370 -46 K HD3 1.340 -46 K CE 42.020 -46 K HE3 2.840 -46 K C 177.350 -47 A N 116.580 -47 A H 7.150 -47 A CA 51.420 -47 A HA 4.470 -47 A HB 1.230 -47 A CB 21.620 -47 A C 174.650 -48 F N 120.080 -48 F H 8.480 -48 F CA 56.920 -48 F HA 5.300 -48 F CB 43.320 -48 F HB2 2.830 -48 F HB3 2.620 -48 F HD1 6.980 -48 F HD2 6.980 -48 F HE1 6.410 -48 F HE2 6.410 -48 F CD1 131.020 -48 F CE1 130.220 -48 F CZ 128.820 -48 F HZ 6.840 -48 F C 174.050 -49 H N 124.380 -49 H H 8.290 -49 H CA 55.620 -49 H HA 4.690 -49 H CB 32.320 -49 H HB2 2.920 -49 H HB3 2.890 -49 H CD2 120.220 -49 H CE1 137.420 -49 H HD2 6.470 -49 H HE1 7.570 -49 H C 171.050 -50 W N 116.580 -50 W H 8.940 -50 W CA 54.320 -50 W HA 5.490 -50 W CB 33.920 -50 W HB2 3.470 -50 W HB3 2.870 -50 W CD1 126.120 -50 W CE3 119.820 -50 W NE1 129.700 -50 W HD1 6.950 -50 W HE3 7.330 -50 W CZ3 121.520 -50 W CZ2 114.120 -50 W HE1 10.010 -50 W HZ3 6.950 -50 W CH2 123.520 -50 W HZ2 7.560 -50 W HH2 7.230 -50 W C 173.950 -51 G N 104.080 -51 G H 8.740 -51 G CA 45.920 -51 G HA2 3.530 -51 G HA3 3.470 -51 G C 170.450 -52 K N 119.080 -52 K H 7.590 -52 K CA 53.320 -52 K HA 4.880 -52 K CB 35.220 -52 K HB2 1.430 -52 K HB3 1.640 -52 K CG 24.520 -52 K HG2 1.180 -52 K HG3 1.280 -52 K CD 29.120 -52 K HD3 1.610 -52 K CE 42.020 -52 K HE3 3.030 -52 K C 175.750 -53 D N 122.780 -53 D H 8.530 -53 D CA 55.320 -53 D HA 5.200 -53 D CB 41.020 -53 D HB2 2.620 -53 D HB3 2.420 -53 D C 177.950 -54 V N 119.680 -54 V H 9.150 -54 V CA 60.120 -54 V HA 4.610 -54 V CB 32.020 -54 V HB 2.410 -54 V HG1 0.910 -54 V HG2 0.620 -54 V CG1 21.020 -54 V CG2 17.120 -54 V C 177.050 -55 S N 119.680 -55 S H 8.920 -55 S CA 59.520 -55 S HA 3.800 -55 S CB 63.420 -56 I N 112.280 -56 I H 8.500 -56 I CA 61.120 -56 I HA 4.690 -56 I CB 39.420 -56 I HB 2.080 -56 I HG2 0.870 -56 I CG2 17.420 -56 I CG1 25.520 -56 I HG13 1.120 -56 I HD1 0.770 -56 I CD1 13.520 -57 E CA 57.520 -57 E HA 4.130 -57 E CB 32.020 -57 E HB2 2.270 -57 E HB3 1.870 -57 E CG 38.520 -57 E HG2 2.180 -57 E HG3 2.180 -57 E C 175.350 -58 N N 116.880 -58 N H 9.370 -58 N CA 53.720 -58 N HA 4.200 -58 N CB 37.220 -58 N HB2 2.980 -58 N HB3 2.640 -58 N ND2 113.200 -58 N HD21 7.460 -58 N HD22 6.710 -58 N C 175.350 -59 L N 119.480 -59 L H 8.980 -59 L CA 53.720 -59 L HA 4.570 -59 L CB 44.020 -59 L HB2 1.840 -59 L HB3 1.300 -59 L CG 25.520 -59 L HG 1.530 -59 L HD1 0.790 -59 L HD2 0.810 -59 L CD1 25.520 -59 L CD2 22.620 -59 L C 176.550 -60 H N 119.980 -60 H H 6.910 -60 H CA 55.920 -60 H HA 4.410 -60 H CB 30.420 -60 H HB2 3.630 -60 H HB3 3.080 -60 H ND1 110.100 -60 H CD2 118.620 -60 H HD1 10.930 -60 H CE1 139.220 -60 H HD2 7.280 -60 H HE1 7.690 -60 H C 176.050 -61 Q N 112.280 -61 Q H 8.230 -61 Q CA 55.620 -61 Q HA 3.750 -61 Q CB 25.520 -61 Q HB2 2.450 -61 Q HB3 2.350 -61 Q CG 32.620 -61 Q HG2 2.470 -61 Q HG3 2.470 -61 Q NE2 112.800 -61 Q HE21 7.240 -61 Q HE22 6.900 -61 Q C 176.550 -62 G N 110.680 -62 G H 8.140 -62 G CA 44.620 -62 G HA2 4.000 -62 G HA3 3.540 -62 G C 175.650 -63 Y N 121.480 -63 Y H 8.100 -63 Y CA 60.120 -63 Y HA 3.990 -63 Y CB 37.820 -63 Y HB2 2.620 -63 Y HB3 3.070 -63 Y HD1 7.090 -63 Y HD2 7.090 -63 Y HE1 6.310 -63 Y HE2 6.310 -63 Y CD1 133.420 -63 Y CE1 117.620 -63 Y C 175.650 -64 T N 108.680 -64 T H 8.350 -64 T CA 62.420 -64 T HA 4.510 -64 T CB 70.220 -64 T HB 4.450 -64 T HG2 1.190 -64 T CG2 20.720 -64 T C 174.250 -65 H N 121.780 -65 H H 8.700 -65 H CA 56.320 -65 H HA 5.420 -65 H CB 36.220 -65 H HB2 2.860 -65 H HB3 2.800 -65 H CD2 116.320 -65 H CE1 138.720 -65 H HD2 7.040 -65 H HE1 8.020 -65 H C 172.650 -66 I N 118.580 -66 I H 8.390 -66 I CA 57.920 -66 I HA 5.010 -66 I CB 41.420 -66 I HB 0.900 -66 I HG2 0.330 -66 I CG2 13.220 -66 I CG1 29.420 -66 I HG12 1.110 -66 I HG13 0.290 -66 I HD1 -0.470 -66 I CD1 12.620 -66 I C 171.450 -67 F N 123.480 -67 F H 9.160 -67 F CA 55.920 -67 F HA 4.730 -67 F CB 41.420 -67 F HB2 3.260 -67 F HB3 2.790 -67 F HD1 7.510 -67 F HD2 7.510 -67 F HE1 7.210 -67 F HE2 7.210 -67 F CD1 133.620 -67 F CE1 129.820 -67 F CZ 127.420 -67 F HZ 7.210 -67 F C 174.350 -68 E N 124.080 -68 E H 8.860 -68 E CA 54.620 -68 E HA 5.140 -68 E CB 32.620 -68 E HB2 1.310 -68 E HB3 1.090 -68 E CG 37.520 -68 E HG2 1.910 -68 E HG3 1.570 -68 E C 175.050 -69 S N 124.180 -69 S H 9.270 -69 S CA 56.920 -69 S HA 5.450 -69 S CB 65.620 -69 S HB2 3.820 -69 S HB3 3.730 -69 S C 173.550 -70 T N 117.980 -70 T H 7.730 -70 T CA 63.020 -70 T HA 4.610 -70 T CB 70.220 -70 T HB 3.500 -70 T HG2 0.910 -70 T CG2 21.020 -70 T C 171.050 -71 F N 122.680 -71 F H 8.800 -71 F CA 56.320 -71 F HA 4.620 -71 F CB 44.320 -71 F HB2 2.530 -71 F HB3 3.070 -71 F HD1 6.790 -71 F HD2 6.790 -71 F HE1 6.620 -71 F HE2 6.620 -71 F CD1 132.020 -71 F CE1 129.420 -71 F CZ 128.420 -71 F HZ 5.340 -71 F C 175.950 -72 E N 118.680 -72 E H 10.440 -72 E CA 57.920 -72 E HA 4.110 -72 E CB 30.420 -72 E HB2 1.860 -72 E HB3 1.990 -72 E CG 36.820 -72 E HG2 2.320 -72 E HG3 2.140 -72 E C 176.150 -73 S N 106.480 -73 S H 7.260 -73 S CA 56.920 -73 S HA 4.690 -73 S CB 66.020 -73 S HB2 4.190 -73 S HB3 3.790 -73 S C 174.250 -74 K N 120.380 -74 K H 9.400 -74 K CA 59.520 -74 K HA 3.790 -74 K CB 31.720 -74 K HB2 1.770 -74 K HB3 1.760 -74 K CG 24.920 -74 K HG2 1.410 -74 K HG3 1.340 -74 K CD 29.420 -74 K HD3 1.630 -74 K CE 41.020 -74 K HE2 2.900 -74 K HE3 2.980 -74 K C 179.150 -75 E N 122.680 -75 E H 9.030 -75 E CA 60.520 -75 E HA 3.880 -75 E CB 27.820 -75 E HB2 1.850 -75 E HB3 2.020 -75 E CG 37.520 -75 E HG2 2.460 -75 E HG3 2.180 -75 E C 178.950 -76 A N 122.980 -76 A H 7.830 -76 A CA 54.320 -76 A HA 4.150 -76 A HB 1.720 -76 A CB 20.020 -76 A C 179.150 -77 V N 117.380 -77 V H 6.960 -77 V CA 65.620 -77 V HA 2.200 -77 V CB 30.420 -77 V HB 1.770 -77 V HG1 0.240 -77 V HG2 0.340 -77 V CG1 21.020 -77 V CG2 20.320 -77 V C 177.550 -78 A N 120.080 -78 A H 7.060 -78 A CA 55.020 -78 A HA 3.780 -78 A HB 1.350 -78 A CB 17.120 -78 A C 180.550 -79 E N 118.880 -79 E H 7.620 -79 E CA 59.220 -79 E HA 3.880 -79 E CB 29.720 -79 E HB2 2.330 -79 E HB3 2.130 -79 E CG 35.920 -79 E HG2 2.360 -79 E HG3 2.380 -79 E C 179.050 -80 Y N 121.680 -80 Y H 7.840 -80 Y CA 60.520 -80 Y HA 4.080 -80 Y CB 38.820 -80 Y HB2 3.050 -80 Y HB3 2.850 -80 Y HD1 6.630 -80 Y HD2 6.630 -80 Y CD1 133.120 -80 Y C 176.150 -81 I N 118.180 -81 I H 8.190 -81 I CA 63.020 -81 I HA 2.570 -81 I CB 37.220 -81 I HB 1.610 -81 I HG2 0.690 -81 I CG2 17.120 -81 I CG1 28.120 -81 I HG12 1.350 -81 I HG13 0.940 -81 I HD1 0.550 -81 I CD1 13.220 -81 I C 178.550 -82 A N 118.480 -82 A H 6.970 -82 A CA 51.420 -82 A HA 4.170 -82 A HB 1.340 -82 A CB 19.420 -82 A C 176.650 -83 H N 124.780 -83 H H 7.720 -83 H CA 56.620 -83 H HA 4.410 -83 H CB 31.720 -83 H HB2 3.410 -83 H HB3 3.140 -83 H CD2 118.120 -83 H CE1 138.520 -83 H HD2 7.250 -83 H HE1 7.760 -84 P CD 50.420 -84 P CA 65.320 -84 P HA 4.140 -84 P CB 32.320 -84 P HB2 1.880 -84 P HB3 2.280 -84 P CG 27.120 -84 P HG3 1.870 -84 P HD2 2.570 -84 P HD3 3.610 -84 P C 179.250 -85 A N 123.580 -85 A CA 54.620 -85 A HA 4.280 -85 A HB 1.440 -85 A CB 17.820 -86 H N 117.980 -86 H H 7.700 -86 H CA 59.820 -86 H HA 4.100 -86 H CB 28.720 -86 H HB2 3.420 -86 H HB3 2.620 -86 H CD2 124.020 -86 H CE1 135.920 -86 H HD2 6.720 -86 H HE1 7.930 -86 H C 175.650 -87 V N 119.780 -87 V H 8.260 -87 V CA 66.920 -87 V HA 3.160 -87 V CB 31.720 -87 V HB 1.880 -87 V HG1 0.950 -87 V HG2 0.780 -87 V CG1 22.020 -87 V CG2 20.320 -87 V C 179.050 -88 E N 117.880 -88 E H 7.980 -88 E CA 59.220 -88 E HA 3.890 -88 E CB 29.720 -88 E HB2 1.900 -88 E HB3 2.000 -88 E CG 35.920 -88 E HG3 2.260 -88 E C 178.450 -89 F N 118.780 -89 F H 7.280 -89 F CA 61.120 -89 F HA 4.090 -89 F CB 39.720 -89 F HB2 3.180 -89 F HB3 2.690 -89 F HD1 6.730 -89 F HD2 6.730 -89 F HE1 6.320 -89 F HE2 6.320 -89 F CD1 130.820 -89 F CE1 130.520 -89 F C 176.650 -90 A N 121.380 -90 A H 9.250 -90 A CA 55.020 -90 A HA 3.470 -90 A HB 0.980 -90 A CB 17.120 -90 A C 179.350 -91 T N 111.080 -91 T H 7.400 -91 T CA 66.020 -91 T HA 3.680 -91 T CB 69.220 -91 T HB 4.070 -91 T HG2 1.100 -91 T CG2 21.020 -91 T C 176.750 -92 I N 120.280 -92 I H 6.760 -92 I CA 63.020 -92 I HA 3.660 -92 I CB 38.120 -92 I HB 1.670 -92 I HG2 0.690 -92 I CG2 16.820 -92 I CG1 27.520 -92 I HG12 1.020 -92 I HG13 1.430 -92 I HD1 0.740 -92 I CD1 12.620 -92 I C 178.350 -93 F N 122.980 -93 F H 8.550 -93 F CA 60.520 -93 F HA 3.820 -93 F CB 40.420 -93 F HB2 2.040 -93 F HB3 1.800 -93 F HD1 6.790 -93 F HD2 6.790 -93 F HE1 6.890 -93 F HE2 6.890 -93 F CD1 131.020 -93 F CE1 130.120 -93 F CZ 128.620 -93 F HZ 6.430 -93 F C 177.750 -94 L N 115.980 -94 L H 8.800 -94 L CA 57.520 -94 L HA 3.570 -94 L CB 40.120 -94 L HB2 1.340 -94 L HB3 1.710 -94 L CG 27.820 -94 L HG 1.680 -94 L HD1 0.790 -94 L HD2 0.780 -94 L CD1 24.920 -94 L CD2 22.620 -94 L C 180.450 -95 G N 103.080 -95 G H 7.070 -95 G CA 45.920 -95 G HA2 3.950 -95 G HA3 3.750 -95 G C 174.750 -96 S N 114.380 -96 S H 7.570 -96 S CA 58.820 -96 S HA 4.500 -96 S CB 64.320 -96 S HB2 4.040 -96 S HB3 3.830 -96 S C 172.650 -97 L N 119.680 -97 L H 7.120 -97 L CA 53.720 -97 L HA 4.520 -97 L CB 41.720 -97 L HB2 1.430 -97 L HB3 1.180 -97 L CG 24.920 -97 L HG 1.340 -97 L HD1 -0.480 -97 L HD2 0.220 -97 L CD1 21.620 -97 L CD2 25.220 -97 L C 176.650 -98 D N 121.280 -98 D H 8.750 -98 D CA 54.320 -98 D HA 4.570 -98 D CB 42.320 -98 D HB2 2.360 -98 D HB3 2.180 -98 D C 175.750 -99 K N 115.780 -99 K H 7.260 -99 K CA 55.620 -99 K HA 4.400 -99 K CB 35.220 -99 K HB2 1.630 -99 K HB3 1.290 -99 K CG 23.920 -99 K HG2 1.110 -99 K HG3 1.000 -99 K CD 28.720 -99 K HD3 0.990 -99 K CE 41.420 -99 K HE3 2.460 -99 K C 173.850 -100 V N 117.380 -100 V H 7.960 -100 V CA 60.120 -100 V HA 5.260 -100 V CB 35.220 -100 V HB 1.950 -100 V HG1 0.850 -100 V HG2 0.810 -100 V CG1 21.620 -100 V CG2 19.420 -100 V C 172.250 -101 L N 132.480 -101 L H 8.750 -101 L CA 55.020 -101 L HA 5.020 -101 L CB 45.320 -101 L HB2 1.100 -101 L HB3 1.620 -101 L CG 27.520 -101 L HG 1.590 -101 L HD1 0.420 -101 L HD2 0.330 -101 L CD1 23.920 -101 L CD2 26.820 -101 L C 175.050 -102 V N 124.280 -102 V H 7.550 -102 V CA 60.520 -102 V HA 5.260 -102 V CB 35.220 -102 V HB 1.600 -102 V HG1 0.850 -102 V HG2 0.670 -102 V CG1 21.320 -102 V CG2 21.020 -102 V C 175.350 -103 I N 125.080 -103 I H 8.790 -103 I CA 58.520 -103 I HA 4.520 -103 I CB 42.320 -103 I HB 1.500 -103 I HG2 0.670 -103 I CG2 16.820 -103 I CG1 26.820 -103 I HG12 1.340 -103 I HG13 0.880 -103 I HD1 0.540 -103 I CD1 12.920 -103 I C 175.050 -104 D N 121.680 -104 D H 8.360 -104 D CA 52.020 -104 D HA 6.310 -104 D CB 44.320 -104 D HB3 2.120 -104 D C 175.650 -105 Y N 117.080 -105 Y H 9.270 -105 Y CA 55.620 -105 Y HA 4.980 -105 Y CB 41.420 -105 Y HB2 2.580 -105 Y HB3 2.260 -105 Y HD1 6.420 -105 Y HD2 6.420 -105 Y HE1 6.290 -105 Y HE2 6.290 -105 Y CD1 132.420 -105 Y CE1 117.120 -105 Y C 171.450 -106 K N 123.480 -106 K H 8.890 -106 K CA 51.720 -106 K HA 4.970 -106 K CB 33.320 -106 K HB2 1.600 -106 K HB3 1.350 -106 K CG 24.220 -106 K HG2 1.240 -106 K HG3 1.020 -106 K CD 28.720 -106 K HD3 1.350 -106 K CE 41.720 -106 K HE3 2.720 -107 P CD 50.120 -107 P CA 63.420 -107 P HA 3.750 -107 P CB 30.720 -107 P HB2 0.960 -107 P HB3 1.320 -107 P CG 26.820 -107 P HG2 1.520 -107 P HG3 1.080 -107 P HD2 3.020 -107 P HD3 3.500 -107 P C 176.650 -108 T N 122.780 -108 T H 9.220 -108 T CA 62.420 -108 T HA 4.320 -108 T CB 70.220 -108 T HB 2.730 -108 T HG2 1.080 -108 T CG2 20.320 -108 T C 172.750 -109 S N 120.980 -109 S H 8.640 -109 S CA 57.220 -109 S HA 4.890 -109 S CB 64.320 -109 S HB3 3.880 -109 S C 174.250 -110 V N 123.180 -110 V H 9.090 -110 V CA 61.820 -110 V HA 4.330 -110 V CB 33.320 -110 V HB 1.990 -110 V HG1 0.910 -110 V HG2 1.180 -110 V CG1 21.320 -110 V CG2 22.020 -110 V C 175.750 -111 S N 123.080 -111 S H 8.700 -111 S CA 57.520 -111 S HA 4.510 -111 S CB 63.420 -111 S HB2 3.750 -111 S HB3 3.860 -111 S C 173.250 -112 L N 131.580 -112 L H 8.080 -112 L CA 56.320 -112 L HA 4.160 -112 L CB 43.020 -112 L HB3 1.510 -112 L CG 26.820 -112 L HG 1.500 -112 L HD1 0.780 -112 L HD2 0.790 -112 L CD1 25.220 -112 L CD2 23.220 - -S2 -1 0.21903003312 G -2 0.225000174303 S -3 0.246150382991 H -4 0.30088384481 M -5 0.359947929768 E -6 0.418066299697 E -7 0.50002561544 A -8 0.61921423224 K -9 0.769281228569 G -10 0.825537870842 P -11 0.853295514469 V -12 0.879862101212 K -13 0.900336316016 H -14 0.915294133874 V -15 0.919412010459 L -16 0.916755595385 L -17 0.893699092623 A -18 0.818121389597 S -19 0.775365540903 F -20 0.750295405301 K -21 0.771868062947 D -22 0.757112840435 G -23 0.765328964417 V -24 0.791782163582 S -25 0.843268398869 P -26 0.880344466148 E -27 0.894989684158 K -28 0.916579945267 I -29 0.917116459856 E -30 0.912260604626 E -31 0.901480791944 L -32 0.898535155299 I -33 0.894251857551 K -34 0.893869368941 G -35 0.898619298879 Y -36 0.904437913916 A -37 0.892965293156 N -38 0.88196746482 L -39 0.86471527696 V -40 0.840873974235 N -41 0.83444585289 L -42 0.83486670884 I -43 0.866019840324 E -44 0.848926957249 P -45 0.851322371652 M -46 0.838645192714 K -47 0.858400946838 A -48 0.869930236904 F -49 0.885963353886 H -50 0.899814311286 W -51 0.896383924972 G -52 0.890822599869 K -53 0.873577221731 D -54 0.854748051204 V -55 0.832418206064 S -56 0.817884473209 I -57 0.809610749537 E -58 0.808351214834 N -59 0.815528391087 L -60 0.819256618615 H -61 0.821699526195 Q -62 0.799527239482 G -63 0.801213289292 Y -64 0.822794123001 T -65 0.868246577744 H -66 0.895449247491 I -67 0.893263581142 F -68 0.890606435205 E -69 0.879494240232 S -70 0.85703407189 T -71 0.830005076102 F -72 0.832345348282 E -73 0.861061982315 S -74 0.892968706923 K -75 0.909144444705 E -76 0.913455813585 A -77 0.923936270129 V -78 0.91398628478 A -79 0.907248987197 E -80 0.888221490321 Y -81 0.891127386011 I -82 0.881057653609 A -83 0.880637856666 H -84 0.871982424116 P -85 0.882881367294 A -86 0.898974023211 H -87 0.913268882791 V -88 0.915095397701 E -89 0.909935715763 F -90 0.905662174786 A -91 0.90187299289 T -92 0.900846515622 I -93 0.890072465213 F -94 0.86676593135 L -95 0.819648397165 G -96 0.787497012142 S -97 0.786956591498 L -98 0.82598891776 D -99 0.872547242316 K -100 0.904720451092 V -101 0.907713383911 L -102 0.909127231589 V -103 0.906546117575 I -104 0.914046116454 D -105 0.910059753441 Y -106 0.894242992185 K -107 0.861649316958 P -108 0.823897253788 T -109 0.78125659491 S -110 0.751974333626 V -111 0.729959163655 S -112 0.725462461201 L - -pH -6.50 diff --git a/train_model/shifts/R053_bmr5898.tab b/train_model/shifts/R053_bmr5898.tab deleted file mode 100644 index 920e6a9..0000000 --- a/train_model/shifts/R053_bmr5898.tab +++ /dev/null @@ -1,1522 +0,0 @@ -DATA SEQUENCE MEGCVSNLMVCNLAYSGKLEELKESILADKSLATRTDQDSRTALHWACSAGHTEIVEFLLQLGVPVNDKDDAGWSPLHIAASAGRDEIVKALLGKGAQVNAVNQNGCTPLHYAASKNRHEIAVMLLEGGANPDAKDHYEATAMHRAAAKGNLKMIHILLYYKASTNIQDTEGNTPLHLACDEERVEEAKLLVSQGASIYIENKEEKTPLQVAKGGLGLILKRMVEG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 M H 8.370 -1 M C 176.170 -1 M CA 55.450 -1 M CB 32.550 -1 M N 122.160 -2 E H 8.290 -2 E HA 4.220 -2 E C 176.970 -2 E CA 56.950 -2 E CB 29.750 -2 E N 121.660 -3 G H 8.390 -3 G C 173.570 -3 G CA 45.350 -3 G N 110.160 -4 C H 7.860 -4 C C 174.470 -4 C CA 58.350 -4 C CB 28.150 -4 C N 119.060 -5 V H 7.420 -5 V HA 3.960 -5 V C 174.870 -5 V CA 61.150 -5 V CB 32.050 -5 V N 117.460 -6 S H 7.830 -6 S HA 4.640 -6 S C 174.670 -6 S CA 56.950 -6 S CB 63.250 -6 S N 115.060 -7 N H 8.780 -7 N HA 4.550 -7 N C 175.070 -7 N CA 53.750 -7 N CB 36.850 -7 N N 123.260 -8 L H 8.180 -8 L CA 52.850 -8 L CB 43.350 -8 L N 121.060 -9 M C 179.270 -9 M CA 58.850 -10 V H 8.880 -10 V HA 3.890 -10 V C 177.070 -10 V CA 65.750 -10 V CB 31.050 -10 V N 114.960 -11 C H 6.800 -11 C HA 4.020 -11 C C 175.870 -11 C CA 62.550 -11 C CB 27.250 -11 C N 118.560 -12 N H 7.310 -12 N HA 4.370 -12 N C 178.970 -12 N CA 56.650 -12 N CB 37.850 -12 N N 118.560 -13 L H 8.680 -13 L HA 4.000 -13 L C 178.570 -13 L CA 57.950 -13 L CB 41.950 -13 L N 121.160 -14 A H 7.710 -14 A HA 4.050 -14 A C 178.570 -14 A CA 55.050 -14 A CB 19.550 -14 A N 120.160 -15 Y H 8.260 -15 Y HA 4.260 -15 Y C 177.370 -15 Y CA 60.650 -15 Y CB 39.350 -15 Y N 116.260 -16 S H 8.100 -16 S HA 4.340 -16 S C 174.770 -16 S CA 59.350 -16 S CB 64.050 -16 S N 110.360 -17 G H 7.270 -17 G HA2 3.150 -17 G HA3 2.650 -17 G C 174.970 -17 G CA 44.150 -17 G N 109.560 -18 K H 7.690 -18 K HA 4.360 -18 K C 174.670 -18 K CA 54.550 -18 K CB 30.050 -18 K N 123.160 -19 L H 7.430 -19 L HA 3.620 -19 L C 177.270 -19 L CA 58.550 -19 L CB 41.050 -19 L N 124.160 -20 E H 8.700 -20 E HA 3.760 -20 E C 179.370 -20 E CA 60.250 -20 E CB 27.850 -20 E N 117.760 -21 E H 8.820 -21 E HA 3.990 -21 E C 179.670 -21 E CA 59.750 -21 E CB 29.350 -21 E N 120.360 -22 L H 8.300 -22 L HA 3.880 -22 L C 178.170 -22 L CA 58.750 -22 L CB 41.050 -22 L N 123.060 -23 K H 8.670 -23 K HA 3.560 -23 K C 178.570 -23 K CA 60.250 -23 K CB 31.750 -23 K N 119.760 -24 E H 7.830 -24 E HA 3.930 -24 E C 179.770 -24 E CA 59.350 -24 E CB 29.250 -24 E N 117.360 -25 S H 7.850 -25 S HA 4.220 -25 S C 176.770 -25 S CA 62.150 -25 S CB 63.250 -25 S N 114.860 -26 I H 8.090 -26 I HA 3.970 -26 I C 177.170 -26 I CA 63.150 -26 I CB 37.850 -26 I N 121.960 -27 L H 8.520 -27 L HA 4.130 -27 L C 179.670 -27 L CA 57.650 -27 L CB 40.550 -27 L N 119.260 -28 A H 7.100 -28 A HA 4.280 -28 A C 178.070 -28 A CA 53.550 -28 A CB 18.850 -28 A N 118.760 -29 D H 7.450 -29 D HA 4.660 -29 D C 175.370 -29 D CA 53.450 -29 D CB 40.050 -29 D N 117.360 -30 K H 8.730 -30 K HA 4.400 -30 K C 180.070 -30 K CA 59.050 -30 K CB 31.850 -30 K N 125.560 -31 S H 8.310 -31 S HA 4.260 -31 S C 176.370 -31 S CA 61.150 -31 S CB 62.850 -31 S N 116.860 -32 L H 8.080 -32 L HA 4.070 -32 L C 178.270 -32 L CA 56.950 -32 L CB 42.150 -32 L N 122.260 -33 A H 7.630 -33 A HA 3.960 -33 A C 176.070 -33 A CA 54.750 -33 A CB 18.950 -33 A N 117.160 -34 T H 7.140 -34 T HA 4.490 -34 T C 173.870 -34 T CA 59.850 -34 T CB 68.950 -34 T N 99.560 -35 R H 7.000 -35 R HA 4.290 -35 R C 175.270 -35 R CA 56.450 -35 R CB 30.150 -35 R N 125.060 -36 T H 7.880 -36 T HA 4.730 -36 T C 175.770 -36 T CA 58.950 -36 T CB 71.150 -36 T N 112.360 -37 D H 9.100 -37 D C 179.170 -37 D CA 51.550 -37 D CB 41.650 -37 D N 123.560 -38 Q H 8.780 -38 Q HA 4.290 -38 Q C 176.070 -38 Q CA 58.050 -38 Q CB 26.650 -38 Q N 118.160 -39 D H 8.390 -39 D HA 5.110 -39 D C 175.470 -39 D CA 54.450 -39 D CB 41.650 -39 D N 122.560 -40 S H 8.460 -40 S HA 3.810 -40 S C 172.570 -40 S CA 59.950 -40 S CB 61.650 -40 S N 111.560 -41 R H 8.250 -41 R HA 3.920 -41 R C 176.270 -41 R CA 55.250 -41 R CB 32.850 -41 R N 116.860 -42 T H 9.730 -42 T HA 5.040 -42 T C 177.070 -42 T CA 59.250 -42 T CB 72.150 -42 T N 112.260 -43 A H 9.620 -43 A HA 4.130 -43 A C 178.570 -43 A CA 55.750 -43 A CB 17.950 -43 A N 121.660 -44 L H 8.250 -44 L HA 4.000 -44 L C 178.970 -44 L CA 58.250 -44 L CB 41.350 -44 L N 115.360 -45 H H 7.650 -45 H HA 3.640 -45 H C 178.170 -45 H CA 63.750 -45 H CB 30.950 -45 H N 117.560 -46 W H 7.390 -46 W HA 4.600 -46 W C 178.670 -46 W CA 60.150 -46 W CB 30.850 -46 W N 116.260 -47 A H 8.850 -47 A HA 4.350 -47 A C 180.270 -47 A CA 55.450 -47 A CB 19.050 -47 A N 122.060 -48 C H 8.040 -48 C HA 4.100 -48 C C 175.370 -48 C CA 64.550 -48 C CB 27.150 -48 C N 114.160 -49 S H 7.540 -49 S HA 3.770 -49 S C 177.170 -49 S CA 61.050 -49 S CB 63.450 -49 S N 112.960 -50 A H 7.690 -50 A HA 4.150 -50 A C 177.170 -50 A CA 52.850 -50 A CB 21.650 -50 A N 118.960 -51 G H 7.400 -51 G HA2 3.830 -51 G HA3 3.280 -51 G C 173.770 -51 G CA 46.050 -51 G N 103.660 -52 H H 7.200 -52 H HA 5.260 -52 H C 175.670 -52 H CA 54.450 -52 H CB 30.050 -52 H N 118.660 -53 T H 8.510 -53 T HA 3.440 -53 T C 175.570 -53 T CA 66.650 -53 T CB 68.550 -53 T N 125.760 -54 E H 9.600 -54 E HA 4.200 -54 E C 180.170 -54 E CA 59.850 -54 E CB 28.650 -54 E N 119.760 -55 I H 7.380 -55 I HA 3.810 -55 I C 177.070 -55 I CA 65.250 -55 I CB 36.850 -55 I N 119.460 -56 V H 7.780 -56 V HA 3.380 -56 V C 177.070 -56 V CA 68.250 -56 V CB 31.050 -56 V N 120.060 -57 E H 8.740 -57 E HA 3.870 -57 E C 178.770 -57 E CA 60.050 -57 E CB 29.250 -57 E N 117.660 -58 F H 7.600 -58 F HA 4.350 -58 F C 176.870 -58 F CA 60.650 -58 F CB 38.750 -58 F N 119.660 -59 L H 8.130 -59 L HA 3.670 -59 L C 179.370 -59 L CA 57.450 -59 L CB 40.850 -59 L N 118.860 -60 L H 8.880 -60 L HA 4.000 -60 L C 181.970 -60 L CA 57.850 -60 L CB 39.650 -60 L N 118.360 -61 Q H 8.070 -61 Q HA 4.090 -61 Q C 177.770 -61 Q CA 58.050 -61 Q CB 27.450 -61 Q N 120.360 -62 L H 7.360 -62 L HA 4.100 -62 L C 178.070 -62 L CA 55.550 -62 L CB 41.950 -62 L N 119.460 -63 G H 7.700 -63 G HA2 4.150 -63 G HA3 3.750 -63 G C 175.070 -63 G CA 45.250 -63 G N 105.160 -64 V H 6.840 -64 V HA 4.260 -64 V CA 60.250 -64 V CB 29.550 -64 V N 113.860 -65 P HA 4.480 -65 P C 179.270 -65 P CA 62.850 -65 P CB 32.350 -66 V H 8.180 -66 V HA 4.160 -66 V C 174.870 -66 V CA 61.650 -66 V CB 32.850 -66 V N 114.660 -67 N H 7.890 -67 N HA 5.160 -67 N C 176.070 -67 N CA 53.250 -67 N CB 41.150 -67 N N 116.560 -68 D H 8.150 -68 D HA 4.560 -68 D C 176.270 -68 D CA 55.450 -68 D CB 40.050 -68 D N 122.960 -69 K H 8.780 -69 K HA 4.630 -69 K C 177.170 -69 K CA 55.250 -69 K CB 35.150 -69 K N 122.560 -70 D H 8.060 -70 D HA 4.500 -70 D C 178.170 -70 D CA 52.150 -70 D CB 41.650 -70 D N 122.160 -71 D H 7.910 -71 D HA 4.440 -71 D C 176.870 -71 D CA 57.050 -71 D CB 39.850 -71 D N 116.960 -72 A H 7.990 -72 A HA 4.680 -72 A C 177.770 -72 A CA 51.150 -72 A CB 19.050 -72 A N 121.960 -73 G H 8.680 -73 G HA2 4.070 -73 G HA3 3.830 -73 G C 172.870 -73 G CA 46.150 -73 G N 110.760 -74 W H 9.000 -74 W HA 3.840 -74 W C 176.170 -74 W CA 59.250 -74 W CB 27.150 -74 W N 121.060 -75 S H 9.050 -75 S HA 5.310 -75 S CA 56.350 -75 S CB 64.550 -75 S N 123.160 -76 P C 176.970 -76 P CA 67.150 -77 L H 8.820 -77 L C 179.370 -77 L CA 57.950 -77 L CB 41.550 -77 L N 116.460 -78 H H 7.950 -78 H C 177.470 -78 H CA 64.050 -78 H CB 31.750 -78 H N 116.960 -79 I H 7.940 -79 I C 178.270 -79 I CA 64.850 -79 I CB 40.350 -79 I N 117.460 -80 A H 8.890 -80 A HA 3.940 -80 A C 178.470 -80 A CA 54.650 -80 A CB 20.050 -80 A N 119.960 -81 A H 8.350 -81 A HA 4.120 -81 A C 178.970 -81 A CA 55.150 -81 A CB 18.850 -81 A N 118.460 -82 S H 8.030 -82 S HA 3.970 -82 S C 177.470 -82 S CA 61.450 -82 S CB 63.650 -82 S N 109.460 -83 A H 8.060 -83 A HA 4.440 -83 A C 177.370 -83 A CA 52.350 -83 A CB 19.350 -83 A N 118.060 -84 G H 7.510 -84 G HA2 3.840 -84 G HA3 3.520 -84 G C 174.070 -84 G CA 47.150 -84 G N 107.060 -85 R H 8.170 -85 R C 175.370 -85 R CA 51.050 -85 R CB 27.150 -85 R N 116.960 -86 D H 8.550 -86 D HA 3.720 -86 D C 177.170 -86 D CA 58.950 -86 D CB 39.950 -86 D N 125.060 -87 E H 8.920 -87 E HA 3.950 -87 E C 179.970 -87 E CA 59.350 -87 E CB 29.050 -87 E N 116.260 -88 I H 7.440 -88 I HA 3.670 -88 I C 177.170 -88 I CA 64.850 -88 I CB 37.450 -88 I N 120.560 -89 V H 8.100 -89 V HA 3.260 -89 V C 176.770 -89 V CA 68.150 -89 V CB 30.350 -89 V N 120.960 -90 K H 7.690 -90 K HA 3.810 -90 K C 179.370 -90 K CA 59.850 -90 K CB 32.550 -90 K N 118.560 -91 A H 7.660 -91 A HA 4.120 -91 A C 180.970 -91 A CA 54.650 -91 A CB 17.650 -91 A N 122.060 -92 L H 8.600 -92 L HA 3.800 -92 L C 180.270 -92 L CA 57.550 -92 L CB 41.150 -92 L N 117.560 -93 L H 8.620 -93 L HA 3.980 -93 L C 181.370 -93 L CA 58.250 -93 L CB 40.150 -93 L N 120.060 -94 G H 7.840 -94 G HA2 4.090 -94 G HA3 3.900 -94 G C 174.370 -94 G CA 46.150 -94 G N 106.660 -95 K H 7.240 -95 K HA 4.620 -95 K C 176.270 -95 K CA 53.250 -95 K CB 32.150 -95 K N 119.060 -96 G H 7.660 -96 G HA2 4.140 -96 G HA3 3.800 -96 G C 175.870 -96 G CA 45.850 -96 G N 105.160 -97 A H 7.760 -97 A HA 4.400 -97 A C 177.470 -97 A CA 52.350 -97 A CB 20.050 -97 A N 122.760 -98 Q H 8.840 -98 Q HA 4.250 -98 Q C 177.570 -98 Q CA 55.550 -98 Q CB 28.250 -98 Q N 121.160 -99 V H 8.160 -99 V HA 3.620 -99 V C 174.770 -99 V CA 64.050 -99 V CB 32.150 -99 V N 124.460 -100 N H 8.590 -100 N HA 5.070 -100 N C 173.970 -100 N CA 52.250 -100 N CB 38.650 -100 N N 116.760 -101 A H 6.460 -101 A HA 4.250 -101 A CA 52.550 -101 A CB 20.450 -101 A N 121.460 -102 V H 8.210 -102 V HA 5.000 -102 V C 176.070 -102 V CA 58.750 -102 V CB 35.150 -102 V N 111.560 -103 N H 7.340 -103 N HA 5.230 -103 N C 178.370 -103 N CA 50.250 -103 N CB 39.550 -103 N N 119.860 -104 Q H 7.880 -104 Q HA 4.200 -104 Q C 175.570 -104 Q CA 58.450 -104 Q CB 27.550 -104 Q N 117.060 -105 N H 7.230 -105 N HA 4.890 -105 N C 174.770 -105 N CA 52.950 -105 N CB 39.750 -105 N N 114.760 -106 G H 7.900 -106 G HA2 3.540 -106 G HA3 3.350 -106 G C 172.970 -106 G CA 45.550 -106 G N 107.960 -107 C H 7.330 -107 C HA 4.350 -107 C C 176.570 -107 C CA 58.150 -107 C CB 29.650 -107 C N 115.960 -108 T H 10.760 -108 T HA 5.670 -108 T CA 59.250 -108 T CB 68.750 -108 T N 121.360 -109 P C 177.070 -109 P CA 66.150 -109 P CB 29.150 -110 L H 8.360 -110 L HA 3.940 -110 L C 177.970 -110 L CA 57.350 -110 L CB 40.250 -110 L N 116.960 -111 H H 7.600 -111 H HA 3.710 -111 H C 178.370 -111 H CA 63.950 -111 H CB 30.450 -111 H N 117.860 -112 Y H 6.740 -112 Y HA 4.400 -112 Y C 177.870 -112 Y CA 61.050 -112 Y CB 37.850 -112 Y N 114.860 -113 A H 8.270 -113 A HA 3.900 -113 A C 179.070 -113 A CA 55.050 -113 A CB 18.150 -113 A N 121.460 -114 A H 8.640 -114 A HA 4.240 -114 A C 179.870 -114 A CA 54.550 -114 A CB 19.450 -114 A N 117.060 -115 S H 7.900 -115 S C 175.770 -115 S CA 61.750 -115 S N 112.360 -116 K H 7.610 -116 K HA 4.540 -116 K C 175.170 -116 K CA 54.850 -116 K CB 31.950 -116 K N 116.360 -117 N H 7.440 -117 N HA 4.040 -117 N C 174.370 -117 N CA 54.150 -117 N CB 37.250 -117 N N 115.460 -118 R H 8.530 -118 R HA 4.620 -118 R C 175.870 -118 R CA 51.650 -118 R CB 26.550 -118 R N 115.560 -119 H H 7.390 -119 H HA 3.850 -119 H C 176.370 -119 H CA 61.550 -119 H CB 30.650 -119 H N 121.860 -120 E H 8.870 -120 E HA 4.010 -120 E C 180.670 -120 E CA 60.150 -120 E CB 27.650 -120 E N 118.760 -121 I H 8.120 -121 I HA 3.700 -121 I C 176.770 -121 I CA 65.050 -121 I CB 37.950 -121 I N 120.960 -122 A H 8.440 -122 A HA 3.670 -122 A C 178.470 -122 A CA 56.150 -122 A CB 17.650 -122 A N 121.860 -123 V H 7.820 -123 V HA 3.310 -123 V C 177.370 -123 V CA 67.650 -123 V CB 31.650 -123 V N 116.360 -124 M H 7.770 -124 M HA 3.860 -124 M C 180.070 -124 M CA 59.850 -124 M CB 33.450 -124 M N 117.460 -125 L H 8.360 -125 L HA 3.750 -125 L C 178.570 -125 L CA 57.450 -125 L CB 40.250 -125 L N 117.360 -126 L H 8.390 -126 L HA 3.730 -126 L C 181.770 -126 L CA 58.450 -126 L CB 38.350 -126 L N 122.260 -127 E H 9.200 -127 E HA 4.040 -127 E C 177.970 -127 E CA 58.950 -127 E CB 29.250 -127 E N 122.760 -128 G H 7.470 -128 G HA2 4.340 -128 G HA3 3.440 -128 G C 173.670 -128 G CA 44.850 -128 G N 105.160 -129 G H 7.330 -129 G HA2 4.350 -129 G HA3 3.760 -129 G C 175.270 -129 G CA 44.750 -129 G N 104.860 -130 A H 8.510 -130 A HA 3.980 -130 A C 176.170 -130 A CA 52.350 -130 A CB 18.750 -130 A N 123.860 -131 N H 9.040 -131 N HA 4.930 -131 N CA 49.550 -131 N CB 37.850 -131 N N 121.160 -132 P C 177.370 -132 P CA 63.950 -133 D H 7.630 -133 D HA 4.790 -133 D C 174.370 -133 D CA 53.050 -133 D CB 40.250 -133 D N 118.560 -134 A H 6.620 -134 A HA 4.030 -134 A C 177.970 -134 A CA 53.750 -134 A CB 18.550 -134 A N 122.560 -135 K H 8.850 -135 K C 176.970 -135 K CA 54.850 -135 K CB 36.250 -135 K N 123.660 -136 D H 8.550 -136 D HA 4.820 -136 D C 178.870 -136 D CA 52.350 -136 D CB 41.650 -136 D N 123.960 -137 H H 7.670 -137 H HA 4.570 -137 H C 176.170 -137 H CA 57.050 -137 H CB 29.650 -137 H N 115.560 -138 Y H 8.520 -138 Y HA 4.590 -138 Y C 174.070 -138 Y CA 57.350 -138 Y CB 37.450 -138 Y N 122.060 -139 E H 8.230 -139 E HA 3.620 -139 E C 171.370 -139 E CA 57.650 -139 E CB 26.450 -139 E N 113.160 -140 A H 8.110 -140 A HA 4.150 -140 A C 179.270 -140 A CA 50.550 -140 A CB 21.050 -140 A N 116.060 -141 T H 9.140 -141 T HA 5.230 -141 T C 176.970 -141 T CA 60.250 -141 T CB 73.950 -141 T N 114.560 -142 A H 10.240 -142 A HA 3.900 -142 A C 178.470 -142 A CA 55.550 -142 A CB 17.750 -142 A N 125.260 -143 M H 9.150 -143 M HA 3.900 -143 M C 178.870 -143 M CA 57.950 -143 M CB 31.050 -143 M N 118.960 -144 H H 8.040 -144 H HA 3.730 -144 H C 177.570 -144 H CA 64.050 -144 H CB 30.350 -144 H N 118.760 -145 R H 7.260 -145 R HA 4.100 -145 R C 178.570 -145 R CA 57.650 -145 R CB 29.650 -145 R N 115.160 -146 A H 8.370 -146 A HA 4.110 -146 A C 179.070 -146 A CA 54.650 -146 A CB 18.750 -146 A N 119.460 -147 A H 8.430 -147 A HA 3.850 -147 A C 178.070 -147 A CA 55.450 -147 A CB 19.650 -147 A N 119.460 -148 A H 7.590 -148 A HA 3.830 -148 A C 179.570 -148 A CA 54.750 -148 A CB 19.650 -148 A N 116.160 -149 K H 7.360 -149 K HA 4.280 -149 K CA 55.150 -149 K CB 32.850 -149 K N 111.360 -150 G C 173.370 -150 G CA 46.550 -151 N H 8.250 -151 N HA 5.110 -151 N C 175.270 -151 N CA 51.150 -151 N CB 37.950 -151 N N 119.360 -152 L H 7.600 -152 L C 178.070 -152 L CA 59.350 -152 L N 124.260 -153 K H 8.530 -153 K C 178.770 -153 K CA 59.550 -153 K CB 31.350 -153 K N 117.760 -154 M H 7.900 -154 M C 177.770 -154 M CA 55.650 -154 M N 116.660 -155 I H 7.880 -155 I HA 3.510 -155 I C 177.470 -155 I CA 66.550 -155 I CB 37.050 -155 I N 119.560 -156 H H 7.980 -156 H HA 4.090 -156 H C 179.370 -156 H CA 61.250 -156 H N 117.660 -157 I H 8.050 -157 I HA 3.820 -157 I C 177.570 -157 I CA 65.450 -157 I CB 38.550 -157 I N 120.860 -158 L H 8.300 -158 L C 179.470 -158 L CA 58.750 -158 L CB 40.650 -158 L N 118.960 -159 L H 8.640 -159 L HA 4.080 -159 L C 181.470 -159 L CA 57.650 -159 L CB 40.850 -159 L N 117.760 -160 Y H 8.320 -160 Y HA 4.030 -160 Y C 177.370 -160 Y CA 61.350 -160 Y CB 37.350 -160 Y N 124.460 -161 Y H 7.490 -161 Y HA 4.290 -161 Y C 173.270 -161 Y CA 59.250 -161 Y CB 37.550 -161 Y N 115.760 -162 K H 7.670 -162 K HA 3.850 -162 K C 176.370 -162 K CA 56.650 -162 K CB 27.350 -162 K N 109.460 -163 A H 8.140 -163 A HA 4.100 -163 A C 177.270 -163 A CA 52.650 -163 A CB 20.950 -163 A N 121.660 -164 S H 10.090 -164 S HA 4.510 -164 S C 176.370 -164 S CA 59.150 -164 S CB 63.050 -164 S N 118.860 -165 T H 8.430 -165 T HA 4.180 -165 T C 175.270 -165 T CA 62.550 -165 T CB 69.750 -165 T N 111.960 -166 N H 8.080 -166 N HA 5.110 -166 N C 174.070 -166 N CA 53.150 -166 N CB 39.150 -166 N N 118.960 -167 I H 6.960 -167 I HA 4.100 -167 I C 174.970 -167 I CA 61.850 -167 I CB 38.050 -167 I N 120.060 -168 Q H 8.520 -168 Q HA 4.570 -168 Q C 174.970 -168 Q CA 54.750 -168 Q CB 33.350 -168 Q N 124.660 -169 D H 8.200 -169 D HA 4.950 -169 D C 179.870 -169 D CA 52.850 -169 D CB 41.150 -169 D N 121.960 -170 T H 7.920 -170 T HA 4.010 -170 T C 176.170 -170 T CA 64.950 -170 T CB 68.850 -170 T N 111.260 -171 E H 8.180 -171 E HA 4.490 -171 E C 177.070 -171 E CA 56.150 -171 E CB 29.450 -171 E N 120.160 -172 G H 8.730 -172 G C 172.970 -172 G CA 45.650 -172 G N 110.560 -173 N H 8.690 -173 N HA 4.530 -173 N C 178.070 -173 N CA 53.750 -173 N CB 38.850 -173 N N 119.760 -174 T H 10.780 -174 T HA 5.630 -174 T CA 59.550 -174 T CB 68.550 -174 T N 122.060 -175 P C 176.870 -175 P CA 65.650 -175 P CB 30.950 -176 L H 8.600 -176 L HA 4.010 -176 L C 179.370 -176 L CA 57.450 -176 L CB 40.950 -176 L N 115.260 -177 H H 7.820 -177 H HA 3.650 -177 H C 177.570 -177 H CA 64.150 -177 H CB 31.350 -177 H N 118.260 -178 L H 7.180 -178 L HA 4.160 -178 L C 179.270 -178 L CA 57.550 -178 L CB 39.850 -178 L N 114.660 -179 A H 8.220 -179 A C 179.770 -179 A CA 54.550 -179 A CB 17.650 -179 A N 119.660 -180 C H 8.220 -180 C HA 4.000 -180 C C 177.870 -180 C CA 64.450 -180 C CB 27.050 -180 C N 114.760 -181 D H 8.560 -181 D HA 4.550 -181 D C 177.270 -181 D CA 57.250 -181 D CB 42.050 -181 D N 122.460 -182 E H 7.400 -182 E HA 4.490 -182 E C 174.870 -182 E CA 56.050 -182 E CB 29.750 -182 E N 112.960 -183 E H 7.780 -183 E HA 3.460 -183 E C 174.970 -183 E CA 57.450 -183 E CB 28.350 -183 E N 118.160 -184 R H 8.830 -184 R HA 4.520 -184 R C 175.570 -184 R CA 52.550 -184 R CB 28.250 -184 R N 119.460 -185 V H 7.470 -185 V HA 3.460 -185 V C 177.670 -185 V CA 67.250 -185 V CB 32.250 -185 V N 122.060 -186 E H 8.790 -186 E HA 3.900 -186 E C 179.770 -186 E CA 58.950 -186 E CB 28.250 -186 E N 117.760 -187 E H 10.240 -187 E HA 3.580 -187 E C 177.470 -187 E CA 61.550 -187 E CB 27.650 -187 E N 123.660 -188 A H 8.450 -188 A HA 3.760 -188 A C 178.870 -188 A CA 55.150 -188 A CB 19.150 -188 A N 120.660 -189 K H 8.060 -189 K HA 3.570 -189 K C 178.670 -189 K CA 59.950 -189 K CB 32.350 -189 K N 115.560 -190 L H 7.920 -190 L HA 4.070 -190 L C 179.770 -190 L CA 57.450 -190 L CB 40.650 -190 L N 120.460 -191 L H 8.130 -191 L HA 3.700 -191 L C 179.270 -191 L CA 58.650 -191 L CB 40.550 -191 L N 118.560 -192 V H 8.200 -192 V HA 3.880 -192 V C 179.970 -192 V CA 66.850 -192 V CB 31.250 -192 V N 119.460 -193 S H 8.560 -193 S HA 4.300 -193 S C 174.970 -193 S CA 61.350 -193 S CB 63.050 -193 S N 118.160 -194 Q H 7.350 -194 Q HA 4.530 -194 Q C 175.770 -194 Q CA 54.650 -194 Q CB 27.850 -194 Q N 118.260 -195 G H 7.530 -195 G HA2 4.370 -195 G HA3 3.720 -195 G C 174.970 -195 G CA 45.550 -195 G N 105.860 -196 A H 8.390 -196 A HA 4.380 -196 A C 177.270 -196 A CA 52.550 -196 A CB 20.250 -196 A N 125.760 -197 S H 9.040 -197 S HA 4.070 -197 S C 177.770 -197 S CA 56.850 -197 S CB 63.950 -197 S N 116.560 -198 I H 7.970 -198 I HA 3.870 -198 I C 175.070 -198 I CA 62.150 -198 I CB 37.150 -198 I N 118.360 -199 Y H 8.120 -199 Y HA 4.670 -199 Y C 175.570 -199 Y CA 57.850 -199 Y CB 39.950 -199 Y N 117.760 -200 I H 6.360 -200 I HA 3.980 -200 I C 174.670 -200 I CA 61.550 -200 I CB 39.250 -200 I N 120.060 -201 E H 8.570 -201 E HA 4.370 -201 E C 176.970 -201 E CA 55.250 -201 E CB 31.850 -201 E N 126.360 -202 N H 8.130 -202 N C 178.070 -202 N CA 50.850 -202 N CB 38.150 -202 N N 119.560 -203 K H 7.860 -203 K HA 4.080 -203 K C 177.670 -203 K CA 59.250 -203 K CB 31.750 -203 K N 117.360 -204 E H 7.440 -204 E HA 4.380 -204 E C 174.670 -204 E CA 55.950 -204 E CB 29.050 -204 E N 118.960 -205 E H 8.170 -205 E HA 3.760 -205 E C 174.870 -205 E CA 57.650 -205 E CB 26.150 -205 E N 112.660 -206 K H 7.670 -206 K HA 5.270 -206 K C 178.970 -206 K CA 53.750 -206 K CB 34.750 -206 K N 114.660 -207 T H 9.290 -207 T HA 5.330 -207 T CA 60.250 -207 T CB 68.450 -207 T N 117.960 -208 P HA 3.900 -208 P C 176.870 -208 P CA 64.950 -209 L H 6.590 -209 L HA 3.800 -209 L C 179.270 -209 L CA 56.950 -209 L CB 40.050 -209 L N 107.160 -210 Q H 7.350 -210 Q HA 4.210 -210 Q C 177.670 -210 Q CA 57.550 -210 Q CB 30.150 -210 Q N 116.060 -211 V H 7.170 -211 V HA 4.400 -211 V C 175.270 -211 V CA 61.350 -211 V CB 31.750 -211 V N 112.160 -212 A H 6.940 -212 A HA 4.100 -212 A C 176.970 -212 A CA 52.350 -212 A CB 18.650 -212 A N 121.460 -213 K H 8.260 -213 K HA 4.570 -213 K C 177.970 -213 K CA 54.950 -213 K CB 34.750 -213 K N 123.160 -214 G H 8.760 -214 G CA 46.850 -214 G N 108.060 -215 G C 175.970 -215 G CA 45.150 -216 L H 7.730 -216 L HA 4.140 -216 L C 177.570 -216 L CA 57.450 -216 L CB 41.650 -216 L N 121.760 -217 G H 8.600 -217 G HA2 3.950 -217 G HA3 3.470 -217 G C 175.070 -217 G CA 47.250 -217 G N 106.160 -218 L H 7.380 -218 L HA 4.090 -218 L C 179.370 -218 L CA 57.450 -218 L CB 41.350 -218 L N 120.160 -219 I H 7.120 -219 I HA 3.600 -219 I C 179.070 -219 I CA 64.450 -219 I CB 38.050 -219 I N 119.060 -220 L H 7.960 -220 L C 178.470 -220 L CA 57.250 -220 L CB 38.450 -220 L N 117.360 -221 K H 8.070 -221 K C 178.870 -221 K CA 60.050 -221 K CB 32.850 -221 K N 118.260 -222 R H 7.820 -222 R HA 4.140 -222 R C 179.370 -222 R CA 58.350 -222 R CB 29.250 -222 R N 116.860 -223 M H 7.680 -223 M HA 4.000 -223 M C 177.370 -223 M CA 59.150 -223 M CB 33.150 -223 M N 118.060 -224 V H 7.260 -224 V HA 3.970 -224 V C 177.370 -224 V CA 64.650 -224 V CB 33.550 -224 V N 116.760 -225 E H 8.620 -225 E HA 4.330 -225 E C 176.970 -225 E CA 57.150 -225 E CB 30.250 -225 E N 117.860 -226 G H 7.740 -226 G HA2 3.980 -226 G HA3 3.680 -226 G CA 46.050 -226 G N 115.060 - -S2 -1 0.444218813513 M -2 0.456428162169 E -3 0.520533998554 G -4 0.607999078833 C -5 0.710749950932 V -6 0.753182372595 S -7 0.782723710038 N -8 0.820784505773 L -9 0.866174918906 M -10 0.89471857531 V -11 0.905749070056 C -12 0.898881828599 N -13 0.873318765357 L -14 0.83671109627 A -15 0.826668855083 Y -16 0.831150029119 S -17 0.859811853045 G -18 0.874944522366 K -19 0.895375923077 L -20 0.903376269327 E -21 0.905039250398 E -22 0.902644474994 L -23 0.903709179232 K -24 0.895490326807 E -25 0.876873837672 S -26 0.842111462718 I -27 0.812644698671 L -28 0.787877768107 A -29 0.786851234599 D -30 0.801378034256 K -31 0.824770711791 S -32 0.844404589778 L -33 0.851862939753 A -34 0.849144190712 T -35 0.841678850657 R -36 0.835223782434 T -37 0.82574961996 D -38 0.814023615561 Q -39 0.81467741741 D -40 0.839578003677 S -41 0.866880158126 R -42 0.885895341508 T -43 0.898998038207 A -44 0.914429413392 L -45 0.928214064559 H -46 0.917751578891 W -47 0.91058032746 A -48 0.897813098597 C -49 0.882791278884 S -50 0.841612083583 A -51 0.835949812235 G -52 0.854190295297 H -53 0.90151921453 T -54 0.916259124626 E -55 0.917827814738 I -56 0.913642202417 V -57 0.906922413205 E -58 0.898591019892 F -59 0.891483702567 L -60 0.874987188334 L -61 0.825851125685 Q -62 0.778502169149 L -63 0.757139971846 G -64 0.760700348232 V -65 0.772229952415 P -66 0.777843590275 V -67 0.791329902326 N -68 0.808169251755 D -69 0.829727991378 K -70 0.849590211473 D -71 0.851766181826 D -72 0.833732164431 A -73 0.816992605965 G -74 0.83312394988 W -75 0.864466841701 S -76 0.905704334806 P -77 0.920817042807 L -78 0.927011404671 H -79 0.906339247283 I -80 0.888995360614 A -81 0.867138741241 A -82 0.855420515724 S -83 0.846331527661 A -84 0.863944965627 G -85 0.895256975389 R -86 0.921963676041 D -87 0.923489325732 E -88 0.917418246312 I -89 0.914087162097 V -90 0.910814146316 K -91 0.904149187323 A -92 0.882466591634 L -93 0.862453523462 L -94 0.82880413522 G -95 0.808246957586 K -96 0.758176031853 G -97 0.733343835266 A -98 0.729965433297 Q -99 0.760000523668 V -100 0.802713881366 N -101 0.838248851292 A -102 0.875181732331 V -103 0.877554407809 N -104 0.845582511855 Q -105 0.814126881984 N -106 0.816378814169 G -107 0.847812476426 C -108 0.88340167284 T -109 0.905911748386 P -110 0.91712825259 L -111 0.928451669862 H -112 0.910833994456 Y -113 0.884556360267 A -114 0.856977772153 A -115 0.850576263738 S -116 0.861189707607 K -117 0.885499067971 N -118 0.911147891578 R -119 0.926382519152 H -120 0.922574027741 E -121 0.911915015804 I -122 0.910930190944 A -123 0.914251942493 V -124 0.920955103664 M -125 0.910926988258 L -126 0.897982803373 L -127 0.863506971517 E -128 0.81928711554 G -129 0.777575183761 G -130 0.732017087325 A -131 0.692230975002 N -132 0.659629191818 P -133 0.673570349229 D -134 0.724134597548 A -135 0.787528667665 K -136 0.814674701396 D -137 0.832069638142 H -138 0.847717292579 Y -139 0.883966275846 E -140 0.892937389026 A -141 0.900791841134 T -142 0.905227534631 A -143 0.917368862602 M -144 0.925542849105 H -145 0.902509035854 R -146 0.88145846807 A -147 0.861947430687 A -148 0.855343076348 A -149 0.830579054319 K -150 0.815835867846 G -151 0.821439332864 N -152 0.849102023214 L -153 0.876310854893 K -154 0.897423679014 M -155 0.914826964869 I -156 0.924155310282 H -157 0.913885958153 I -158 0.9039892851 L -159 0.891998072565 L -160 0.882160254992 Y -161 0.852595625238 Y -162 0.814081679936 K -163 0.750770321107 A -164 0.72369857927 S -165 0.696288701482 T -166 0.712384203779 N -167 0.728216627573 I -168 0.775061246946 Q -169 0.796841216182 D -170 0.77483491036 T -171 0.723500004679 E -172 0.741127705445 G -173 0.796955571151 N -174 0.886786839803 T -175 0.911266715446 P -176 0.921872190038 L -177 0.929153336059 H -178 0.922774357602 L -179 0.91618104975 A -180 0.905400208 C -181 0.89012871624 D -182 0.8708026095 E -183 0.869606748892 E -184 0.883173263844 R -185 0.90991706654 V -186 0.919569115044 E -187 0.923315988725 E -188 0.909074273094 A -189 0.902414929697 K -190 0.895476428266 L -191 0.892804556907 L -192 0.87506659815 V -193 0.839676011181 S -194 0.791964685767 Q -195 0.771758817523 G -196 0.761494758609 A -197 0.781907169926 S -198 0.764542771339 I -199 0.751191708575 Y -200 0.746513498956 I -201 0.772253576328 E -202 0.801664401177 N -203 0.817349234449 K -204 0.839755671885 E -205 0.873358223453 E -206 0.898737686649 K -207 0.904878304341 T -208 0.898720964664 P -209 0.889970474098 L -210 0.86339750616 Q -211 0.835711481858 V -212 0.80358997062 A -213 0.777217121293 K -214 0.754790756909 G -215 0.745613058036 G -216 0.761952510594 L -217 0.800135011265 G -218 0.844293635586 L -219 0.87867218968 I -220 0.888249944149 L -221 0.891106294766 K -222 0.883740786822 R -223 0.865930137511 M -224 0.822191813778 V -225 0.774416959667 E -226 0.747430341589 G - -pH -7.40 diff --git a/train_model/shifts/R054_bmr5921.tab b/train_model/shifts/R054_bmr5921.tab deleted file mode 100644 index 4d75ee0..0000000 --- a/train_model/shifts/R054_bmr5921.tab +++ /dev/null @@ -1,1329 +0,0 @@ -DATA SEQUENCE MNNLKLDIVEQDDKAIVRVQGDIDAYNSSELKEQLRNFISTTSKKKIVLDLSSVSYMDSAGLGTLVVILKDAKINGKEFILSSLKESISRILKLTHLDKIFKITDTVEEA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 M HE 2.100 -1 M CE 16.830 -2 N ND2 112.310 -2 N HD21 6.920 -2 N HD22 7.650 -3 N N 120.170 -3 N H 8.620 -3 N CA 53.310 -3 N HA 4.790 -3 N CB 38.930 -3 N HB2 2.940 -3 N HB3 3.010 -3 N ND2 112.490 -3 N HD21 7.010 -3 N HD22 7.730 -3 N C 174.070 -4 L N 121.780 -4 L H 8.030 -4 L CA 54.930 -4 L HA 4.770 -4 L CB 43.530 -4 L HB2 1.660 -4 L HB3 1.570 -4 L CG 27.010 -4 L HG 1.460 -4 L HD1 0.830 -4 L HD2 0.820 -4 L CD1 24.430 -4 L CD2 25.730 -4 L C 175.830 -5 K N 126.640 -5 K H 8.550 -5 K CA 55.380 -5 K HA 4.610 -5 K CB 35.100 -5 K HB2 1.830 -5 K HB3 1.730 -5 K CG 24.630 -5 K HG2 1.410 -5 K HD2 1.800 -5 K CD 28.850 -5 K CE 42.060 -5 K HE2 3.020 -5 K C 174.250 -6 L N 123.900 -6 L H 8.520 -6 L CA 53.440 -6 L HA 5.110 -6 L CB 44.010 -6 L HB2 1.670 -6 L HB3 1.150 -6 L CG 27.070 -6 L HG 1.560 -6 L HD1 0.740 -6 L HD2 0.680 -6 L CD1 25.060 -6 L CD2 25.660 -6 L C 175.640 -7 D N 122.950 -7 D H 8.330 -7 D CA 53.340 -7 D HA 4.980 -7 D CB 43.640 -7 D HB2 2.690 -7 D HB3 2.550 -7 D C 174.400 -8 I N 124.690 -8 I H 8.470 -8 I CA 60.740 -8 I HA 4.930 -8 I CB 39.800 -8 I HB 1.550 -8 I HG2 0.460 -8 I CG2 17.230 -8 I CG1 27.980 -8 I HG12 1.320 -8 I HG13 0.610 -8 I HD1 0.320 -8 I CD1 12.330 -8 I C 175.580 -9 V N 127.950 -9 V H 9.160 -9 V CA 60.530 -9 V HA 4.480 -9 V CB 35.150 -9 V HB 2.070 -9 V HG1 0.950 -9 V HG2 0.950 -9 V CG1 20.580 -9 V CG2 20.400 -9 V C 174.570 -10 E N 124.490 -10 E H 8.790 -10 E CA 55.770 -10 E HA 4.980 -10 E CB 31.460 -10 E HB2 2.140 -10 E HB3 1.950 -10 E CG 36.960 -10 E HG2 2.500 -10 E HG3 2.160 -10 E C 175.910 -11 Q N 123.100 -11 Q H 8.730 -11 Q CA 54.480 -11 Q HA 4.670 -11 Q CB 31.080 -11 Q HB2 2.210 -11 Q HB3 1.990 -11 Q CG 33.700 -11 Q HG2 2.290 -11 Q NE2 110.570 -11 Q HE21 6.820 -11 Q HE22 7.490 -11 Q C 174.760 -12 D N 122.030 -12 D H 8.820 -12 D CA 57.410 -12 D HA 4.280 -12 D CB 39.740 -12 D HB2 2.860 -12 D C 176.150 -13 D N 118.080 -13 D H 8.810 -13 D CA 53.630 -13 D HA 4.850 -13 D CB 40.760 -13 D HB2 2.940 -13 D HB3 2.770 -13 D C 175.650 -14 K N 116.590 -14 K H 7.950 -14 K CA 54.740 -14 K HA 5.200 -14 K CB 35.270 -14 K HB2 1.740 -14 K HB3 1.690 -14 K CG 23.110 -14 K HG2 1.460 -14 K HG3 1.270 -14 K CD 28.480 -14 K HD2 1.550 -14 K CE 41.600 -14 K HE2 2.920 -14 K C 175.880 -15 A N 123.190 -15 A H 8.780 -15 A CA 50.320 -15 A HA 5.170 -15 A HB 1.570 -15 A CB 21.300 -15 A C 175.040 -16 I N 123.590 -16 I H 9.340 -16 I CA 60.180 -16 I HA 4.760 -16 I CB 39.450 -16 I HB 1.890 -16 I HG2 0.850 -16 I CG2 18.500 -16 I CG1 27.840 -16 I HG12 1.430 -16 I HD1 0.780 -16 I CD1 14.340 -16 I C 174.500 -17 V N 128.070 -17 V H 9.490 -17 V CA 60.380 -17 V HA 4.460 -17 V CB 32.160 -17 V HB 2.150 -17 V HG1 0.670 -17 V HG2 0.610 -17 V CG1 21.620 -17 V CG2 19.560 -17 V C 174.960 -18 R N 127.860 -18 R H 9.330 -18 R CA 55.820 -18 R HA 4.900 -18 R CB 30.520 -18 R HB2 1.940 -18 R CG 28.020 -18 R HG2 1.630 -18 R HG3 1.610 -18 R CD 43.480 -18 R HD2 3.210 -18 R NE 85.210 -18 R HE 7.430 -18 R C 175.690 -19 V N 123.590 -19 V H 7.260 -19 V CA 61.440 -19 V HA 4.410 -19 V CB 33.010 -19 V HB 1.890 -19 V HG1 0.790 -19 V HG2 0.790 -19 V CG1 21.700 -19 V CG2 21.820 -19 V C 174.780 -20 Q N 126.780 -20 Q H 8.750 -20 Q CA 55.040 -20 Q HA 4.620 -20 Q CB 30.350 -20 Q HB2 2.150 -20 Q HB3 2.040 -20 Q CG 33.540 -20 Q HG2 2.270 -20 Q HG3 2.040 -20 Q NE2 111.130 -20 Q HE21 7.460 -20 Q HE22 6.930 -20 Q C 174.350 -21 G N 111.880 -21 G H 7.750 -21 G CA 43.970 -21 G HA2 4.520 -21 G HA3 3.750 -21 G C 171.450 -22 D N 117.400 -22 D H 7.920 -22 D CA 53.970 -22 D HA 5.120 -22 D CB 42.040 -22 D HB2 2.630 -22 D HB3 2.700 -22 D C 175.890 -23 I N 120.470 -23 I H 7.810 -23 I CA 60.440 -23 I HA 4.480 -23 I CB 37.340 -23 I HB 1.830 -23 I HG2 0.830 -23 I CG2 18.030 -23 I CG1 26.690 -23 I HG12 1.720 -23 I HD1 0.830 -23 I CD1 13.360 -23 I C 173.920 -24 D N 124.870 -24 D H 8.480 -24 D CA 51.530 -24 D HA 5.460 -24 D CB 43.550 -24 D HB2 3.300 -24 D HB3 2.580 -24 D C 178.400 -25 A N 122.900 -25 A H 9.650 -25 A CA 54.970 -25 A HA 3.890 -25 A HB 1.280 -25 A CB 18.360 -25 A C 179.480 -26 Y N 116.270 -26 Y H 7.980 -26 Y CA 59.980 -26 Y HA 4.430 -26 Y CB 37.850 -26 Y HB2 3.240 -26 Y HB3 3.190 -26 Y HD1 7.270 -26 Y HE1 6.940 -26 Y CD1 132.770 -26 Y CE1 118.110 -26 Y C 177.550 -27 N N 115.860 -27 N H 8.280 -27 N CA 53.200 -27 N HA 5.090 -27 N CB 39.750 -27 N HB2 3.210 -27 N HB3 2.950 -27 N ND2 111.450 -27 N HD21 7.470 -27 N HD22 7.920 -27 N C 177.820 -28 S N 117.040 -28 S H 8.260 -28 S CA 63.900 -28 S HA 4.250 -28 S CB 62.620 -28 S HB2 3.960 -28 S C 176.280 -29 S N 118.020 -29 S H 8.480 -29 S CA 62.050 -29 S HA 4.010 -29 S CB 63.320 -29 S HB2 4.250 -29 S C 176.620 -30 E N 123.040 -30 E H 7.980 -30 E CA 58.980 -30 E HA 4.260 -30 E CB 28.990 -30 E HB2 2.210 -30 E HB3 2.120 -30 E CG 35.440 -30 E HG2 2.430 -30 E C 178.520 -31 L N 119.820 -31 L H 7.890 -31 L CA 58.280 -31 L HA 3.960 -31 L CB 41.570 -31 L HB2 2.050 -31 L HB3 1.560 -31 L CG 26.770 -31 L HG 1.560 -31 L HD1 0.930 -31 L HD2 0.890 -31 L CD1 24.290 -31 L CD2 26.240 -31 L C 177.750 -32 K N 117.580 -32 K H 8.320 -32 K CA 60.140 -32 K HA 3.710 -32 K CB 32.060 -32 K HB2 2.090 -32 K HB3 2.040 -32 K CG 24.520 -32 K HG2 1.470 -32 K HG3 1.410 -32 K CD 29.070 -32 K HD2 1.810 -32 K HD3 1.760 -32 K CE 42.120 -32 K HE2 3.000 -32 K HE3 3.000 -32 K C 177.800 -33 E N 117.660 -33 E H 8.010 -33 E CA 59.130 -33 E HA 4.110 -33 E CB 29.220 -33 E HB2 2.210 -33 E HB3 2.170 -33 E CG 35.410 -33 E HG2 2.430 -33 E C 179.250 -34 Q N 116.910 -34 Q H 8.390 -34 Q CA 59.150 -34 Q HA 4.170 -34 Q CB 28.710 -34 Q HB2 2.050 -34 Q CG 34.460 -34 Q HG2 2.640 -34 Q HG3 2.490 -34 Q NE2 110.890 -34 Q HE21 6.890 -34 Q HE22 7.530 -34 Q C 180.330 -35 L N 118.930 -35 L H 8.590 -35 L CA 57.190 -35 L HA 4.340 -35 L CB 40.600 -35 L HB2 2.130 -35 L HB3 1.440 -35 L CG 27.720 -35 L HG 1.940 -35 L HD1 1.000 -35 L HD2 0.940 -35 L CD1 25.540 -35 L CD2 23.030 -35 L C 178.730 -36 R N 120.840 -36 R H 8.710 -36 R CA 60.510 -36 R HA 3.950 -36 R CB 29.630 -36 R HB2 1.910 -36 R HB3 1.980 -36 R CG 27.620 -36 R HG2 1.800 -36 R HG3 1.560 -36 R CD 43.500 -36 R HD2 3.130 -36 R NE 85.220 -36 R HE 7.750 -36 R NH2 71.810 -36 R HH21 6.880 -36 R C 179.460 -37 N N 117.700 -37 N H 7.970 -37 N CA 56.170 -37 N HA 4.470 -37 N CB 38.150 -37 N HB2 2.970 -37 N HB3 2.910 -37 N ND2 113.200 -37 N HD21 7.650 -37 N HD22 6.990 -37 N C 177.550 -38 F N 121.330 -38 F H 8.130 -38 F CA 61.540 -38 F HA 4.340 -38 F CB 39.360 -38 F HB2 3.430 -38 F HB3 3.050 -38 F HD1 7.170 -38 F HE1 7.220 -38 F CD1 130.570 -38 F CE1 130.930 -38 F C 177.510 -39 I N 119.530 -39 I H 8.930 -39 I CA 65.690 -39 I HA 3.300 -39 I CB 37.670 -39 I HB 2.000 -39 I HG2 0.820 -39 I CG2 17.640 -39 I CG1 31.360 -39 I HG12 0.980 -39 I HD1 0.820 -39 I CD1 14.110 -39 I C 176.030 -40 S N 110.470 -40 S H 7.470 -40 S CA 60.370 -40 S HA 4.270 -40 S CB 63.810 -40 S HB2 4.090 -40 S HB3 4.020 -40 S C 174.720 -41 T N 110.890 -41 T H 7.480 -41 T CA 62.600 -41 T HA 4.460 -41 T CB 70.730 -41 T HB 4.210 -41 T HG2 1.260 -41 T CG2 21.300 -41 T C 175.280 -42 T N 117.770 -42 T H 7.630 -42 T CA 61.870 -42 T HA 4.290 -42 T CB 67.690 -42 T HB 3.220 -42 T HG2 0.850 -42 T CG2 19.180 -42 T C 173.880 -43 S N 122.400 -43 S H 8.770 -43 S CA 58.470 -43 S HA 4.550 -43 S CB 63.700 -43 S HB2 4.050 -43 S HB3 3.980 -43 S C 175.790 -44 K N 122.360 -44 K H 8.300 -44 K CA 54.460 -44 K HA 4.310 -44 K CB 31.590 -44 K HB2 1.880 -44 K HB3 1.740 -44 K CG 24.060 -44 K HG2 1.360 -44 K HD2 1.520 -44 K HE2 2.890 -44 K CE 42.750 -44 K C 176.820 -45 K N 120.230 -45 K H 8.480 -45 K CA 57.190 -45 K HA 4.350 -45 K CB 33.530 -45 K HB2 2.120 -45 K HB3 1.980 -45 K CG 25.140 -45 K HG2 1.670 -45 K HG3 1.630 -45 K CD 29.030 -45 K HD2 1.820 -45 K CE 42.110 -45 K HE2 3.110 -45 K C 175.320 -46 K N 117.500 -46 K H 7.400 -46 K CA 55.170 -46 K HA 4.980 -46 K CB 35.060 -46 K HB2 1.840 -46 K HB3 1.610 -46 K CG 25.310 -46 K HG2 1.320 -46 K C 173.820 -47 I N 126.040 -47 I H 9.020 -47 I CA 59.670 -47 I HA 4.850 -47 I CB 39.470 -47 I HB 2.180 -47 I HG2 0.970 -47 I CG2 17.580 -47 I CG1 27.960 -47 I HG12 1.550 -47 I HG13 1.430 -47 I HD1 0.910 -47 I CD1 14.180 -47 I C 173.260 -48 V N 127.120 -48 V H 9.140 -48 V CA 60.160 -48 V HA 4.640 -48 V CB 33.690 -48 V HB 2.030 -48 V HG1 0.740 -48 V HG2 0.740 -48 V CG1 21.510 -48 V CG2 21.490 -48 V C 174.090 -49 L N 129.200 -49 L H 9.210 -49 L CA 53.240 -49 L HA 4.970 -49 L CB 42.360 -49 L HB2 1.770 -49 L HB3 1.260 -49 L CG 27.630 -49 L HG 1.450 -49 L HD1 0.860 -49 L HD2 0.850 -49 L CD1 26.000 -49 L CD2 24.400 -49 L C 174.150 -50 D N 125.790 -50 D H 8.860 -50 D CA 52.970 -50 D HA 4.560 -50 D CB 41.210 -50 D HB2 2.890 -50 D HB3 2.220 -50 D C 177.470 -51 L N 126.840 -51 L H 8.470 -51 L CA 54.090 -51 L HA 4.670 -51 L CB 40.390 -51 L HB2 1.950 -51 L HB3 1.640 -51 L CG 26.480 -51 L HG 1.700 -51 L HD1 0.800 -51 L HD2 0.800 -51 L CD1 26.060 -51 L CD2 23.720 -51 L C 178.140 -52 S N 120.130 -52 S H 8.940 -52 S CA 63.010 -52 S HA 4.430 -52 S CB 63.260 -52 S HB2 4.200 -52 S HB3 3.970 -52 S C 176.380 -53 S N 114.780 -53 S H 9.050 -53 S CA 57.690 -53 S HA 4.840 -53 S CB 63.170 -53 S HB2 4.260 -53 S HB3 3.960 -53 S C 174.450 -54 V N 124.130 -54 V H 7.800 -54 V CA 62.330 -54 V HA 4.360 -54 V CB 32.140 -54 V HB 2.260 -54 V HG1 1.070 -54 V HG2 1.070 -54 V CG1 21.310 -54 V CG2 21.320 -54 V C 175.340 -55 S N 121.380 -55 S H 8.790 -55 S CA 58.990 -55 S HA 4.630 -55 S CB 64.360 -55 S HB2 4.080 -55 S HB3 3.880 -55 S C 173.880 -56 Y N 122.610 -56 Y H 7.840 -56 Y CA 57.910 -56 Y HA 4.650 -56 Y CB 41.390 -56 Y HB2 3.000 -56 Y HB3 2.700 -56 Y HD1 7.080 -56 Y HE1 6.910 -56 Y CD1 132.580 -56 Y CE1 118.110 -56 Y C 172.060 -57 M N 124.620 -57 M H 6.940 -57 M CA 54.040 -57 M HA 4.980 -57 M CB 37.850 -57 M HB2 1.820 -57 M HB3 1.720 -57 M CG 31.290 -57 M HG2 2.600 -57 M HG3 2.440 -57 M HE 1.830 -57 M CE 16.660 -57 M C 173.380 -58 D N 122.070 -58 D H 7.510 -58 D CA 51.480 -58 D HA 4.780 -58 D CB 42.640 -58 D HB2 3.430 -58 D HB3 2.830 -58 D C 176.740 -59 S N 113.190 -59 S H 8.490 -59 S CA 62.040 -59 S HA 4.010 -59 S CB 62.060 -59 S HB2 4.250 -59 S C 176.640 -60 A N 126.790 -60 A H 7.940 -60 A CA 54.730 -60 A HA 4.240 -60 A HB 1.500 -60 A CB 17.560 -60 A C 181.480 -61 G N 110.920 -61 G H 8.900 -61 G CA 47.500 -61 G HA2 3.700 -61 G HA3 3.610 -61 G C 175.040 -62 L N 122.060 -62 L H 8.310 -62 L CA 58.080 -62 L HA 4.070 -62 L CB 41.840 -62 L HB2 1.740 -62 L HB3 1.620 -62 L CG 26.580 -62 L HG 1.650 -62 L HD1 0.950 -62 L HD2 0.850 -62 L CD1 23.580 -62 L CD2 24.880 -62 L C 179.090 -63 G N 104.300 -63 G H 8.240 -63 G CA 47.010 -63 G HA2 4.100 -63 G HA3 3.780 -63 G C 176.800 -64 T N 119.290 -64 T H 7.980 -64 T CA 67.540 -64 T HA 3.960 -64 T CB 67.910 -64 T HB 4.580 -64 T HG2 1.250 -64 T CG2 21.630 -64 T C 175.530 -65 L N 120.780 -65 L H 7.920 -65 L CA 58.490 -65 L HA 4.070 -65 L CB 41.400 -65 L HB2 2.290 -65 L HB3 1.610 -65 L CG 26.310 -65 L HG 2.030 -65 L HD1 0.740 -65 L HD2 0.740 -65 L CD1 25.060 -65 L CD2 22.450 -65 L C 178.520 -66 V N 117.930 -66 V H 7.830 -66 V CA 66.790 -66 V HA 3.740 -66 V CB 31.570 -66 V HB 2.420 -66 V HG1 1.260 -66 V HG2 1.000 -66 V CG1 23.110 -66 V CG2 21.730 -66 V C 177.820 -67 V N 119.510 -67 V H 7.670 -67 V CA 66.550 -67 V HA 3.730 -67 V CB 31.400 -67 V HB 2.350 -67 V HG1 1.160 -67 V HG2 1.020 -67 V CG1 22.690 -67 V CG2 21.460 -67 V C 178.180 -68 I N 121.000 -68 I H 8.180 -68 I CA 63.140 -68 I HA 3.750 -68 I CB 35.970 -68 I HB 1.840 -68 I HG2 0.410 -68 I CG2 18.250 -68 I CG1 27.610 -68 I HG12 1.560 -68 I HG13 1.480 -68 I HD1 0.810 -68 I CD1 12.190 -68 I C 177.010 -69 L N 122.110 -69 L H 8.000 -69 L CA 58.480 -69 L HA 3.720 -69 L CB 41.310 -69 L HB2 2.250 -69 L HB3 1.780 -69 L CG 26.740 -69 L HG 1.570 -69 L HD1 1.260 -69 L HD2 0.650 -69 L CD1 24.170 -69 L CD2 25.160 -69 L C 178.260 -70 K N 118.340 -70 K H 7.570 -70 K CA 59.710 -70 K HA 3.950 -70 K CB 30.700 -70 K HB2 2.130 -70 K HB3 1.960 -70 K CG 24.870 -70 K HG2 1.620 -70 K HG3 1.510 -70 K CD 29.030 -70 K HD2 1.710 -70 K HE2 3.010 -70 K C 178.480 -71 D N 119.820 -71 D H 8.150 -71 D CA 57.040 -71 D HA 4.460 -71 D CB 39.860 -71 D HB2 2.820 -71 D HB3 2.640 -71 D C 179.030 -72 A N 123.560 -72 A H 8.970 -72 A CA 55.900 -72 A HA 3.900 -72 A HB 1.470 -72 A CB 17.340 -72 A C 177.250 -73 K N 118.780 -73 K H 8.360 -73 K CA 59.570 -73 K HA 4.270 -73 K CB 31.980 -73 K HB2 2.140 -73 K HB3 2.040 -73 K CG 24.990 -73 K HG2 1.660 -73 K CD 29.040 -73 K HD2 1.810 -73 K CE 42.110 -73 K HE2 3.110 -73 K C 175.000 -74 I N 120.230 -74 I H 8.390 -74 I CA 64.190 -74 I HA 4.040 -74 I CB 37.680 -74 I HB 2.100 -74 I HG2 1.030 -74 I CG2 17.200 -74 I CG1 28.780 -74 I HG12 1.710 -74 I HG13 1.450 -74 I HD1 0.940 -74 I CD1 13.420 -74 I C 177.030 -75 N N 117.000 -75 N H 7.420 -75 N CA 53.940 -75 N HA 4.840 -75 N CB 40.220 -75 N HB2 2.940 -75 N HB3 2.550 -75 N ND2 115.540 -75 N HD21 7.180 -75 N HD22 7.780 -75 N C 174.500 -76 G N 108.230 -76 G H 8.000 -76 G CA 46.830 -76 G HA2 4.100 -76 G HA3 3.990 -76 G C 174.690 -77 K N 117.860 -77 K H 8.380 -77 K CA 53.320 -77 K HA 4.980 -77 K CB 34.360 -77 K HB2 1.790 -77 K HB3 1.630 -77 K CG 25.470 -77 K HG2 1.450 -77 K HG3 1.320 -77 K CD 27.620 -77 K HD2 1.450 -77 K CE 43.370 -77 K HE2 3.120 -77 K C 176.110 -78 E N 121.670 -78 E H 8.620 -78 E CA 55.430 -78 E HA 4.610 -78 E CB 31.590 -78 E HB2 2.130 -78 E HB3 1.930 -78 E CG 35.920 -78 E HG2 2.380 -78 E HG3 2.280 -78 E C 174.330 -79 F N 127.040 -79 F H 8.550 -79 F CA 56.520 -79 F HA 5.710 -79 F CB 42.060 -79 F HB2 3.270 -79 F HB3 2.700 -79 F HD1 7.080 -79 F HE1 7.280 -79 F CD1 132.710 -79 F CE1 130.930 -79 F CZ 130.280 -79 F HZ 7.540 -79 F C 173.900 -80 I N 130.250 -80 I H 8.740 -80 I CA 60.210 -80 I HA 4.540 -80 I CB 43.110 -80 I HB 1.520 -80 I HG2 0.850 -80 I CG2 18.890 -80 I CG1 28.710 -80 I HG12 1.510 -80 I HG13 1.080 -80 I HD1 0.870 -80 I CD1 14.880 -80 I C 173.780 -81 L N 123.730 -81 L H 8.550 -81 L CA 53.030 -81 L HA 4.780 -81 L CB 43.730 -81 L HB2 1.850 -81 L HB3 1.210 -81 L CG 26.930 -81 L HG 1.530 -81 L HD1 0.540 -81 L HD2 0.080 -81 L CD1 23.790 -81 L CD2 24.520 -81 L C 175.380 -82 S N 114.300 -82 S H 8.500 -82 S CA 56.520 -82 S HA 5.470 -82 S CB 67.310 -82 S HB2 3.130 -82 S HB3 3.020 -82 S C 173.640 -83 S N 115.420 -83 S H 7.470 -83 S CA 57.710 -83 S HA 4.090 -83 S CB 61.040 -83 S HB2 3.970 -83 S C 173.580 -84 L N 118.800 -84 L H 8.230 -84 L CA 55.840 -84 L HA 3.930 -84 L CB 41.830 -84 L HB2 1.550 -84 L CG 28.940 -84 L HG 1.640 -84 L HD1 0.810 -84 L HD2 0.720 -84 L CD1 25.960 -84 L CD2 26.070 -84 L C 179.170 -85 K N 123.440 -85 K H 9.440 -85 K CA 56.100 -85 K HA 4.450 -85 K CB 33.470 -85 K HB2 2.180 -85 K HB3 1.870 -85 K CG 25.770 -85 K HG2 1.810 -85 K HG3 1.650 -85 K CD 29.030 -85 K HD2 1.810 -85 K CE 39.550 -85 K HE2 3.110 -85 K C 178.530 -86 E N 123.900 -86 E H 8.970 -86 E CA 59.690 -86 E HA 4.120 -86 E CB 29.030 -86 E HB2 2.210 -86 E HB3 2.110 -86 E CG 35.420 -86 E HG2 2.420 -86 E C 178.140 -87 S N 111.480 -87 S H 8.370 -87 S CA 60.830 -87 S HA 4.140 -87 S CB 62.000 -87 S HB2 4.130 -87 S C 176.320 -88 I N 121.750 -88 I H 7.160 -88 I CA 61.330 -88 I HA 4.100 -88 I CB 36.000 -88 I HB 2.160 -88 I HG2 0.820 -88 I CG2 17.430 -88 I CG1 27.860 -88 I HG12 1.480 -88 I HD1 0.650 -88 I CD1 10.450 -88 I C 177.800 -89 S N 116.700 -89 S H 8.490 -89 S CA 62.180 -89 S HA 3.910 -89 S CB 62.970 -89 S HB2 3.870 -89 S C 179.240 -90 R N 118.840 -90 R H 8.380 -90 R CA 59.710 -90 R HA 4.060 -90 R CB 29.880 -90 R HB2 2.140 -90 R HB3 2.000 -90 R CG 27.390 -90 R HG2 1.820 -90 R HG3 1.660 -90 R CD 43.360 -90 R HD2 3.280 -90 R NE 85.220 -90 R HE 7.550 -90 R NH1 72.320 -90 R HH21 6.960 -90 R C 178.500 -91 I N 118.350 -91 I H 7.280 -91 I CA 64.510 -91 I HA 3.930 -91 I CB 38.020 -91 I HB 2.050 -91 I HG2 0.970 -91 I CG2 17.620 -91 I CG1 28.810 -91 I HG12 1.320 -91 I HD1 0.950 -91 I CD1 13.490 -91 I C 178.970 -92 L N 121.680 -92 L H 7.870 -92 L CA 58.440 -92 L HA 3.920 -92 L CB 40.710 -92 L HB2 1.970 -92 L HB3 1.270 -92 L CG 27.590 -92 L HG 1.730 -92 L HD1 0.640 -92 L HD2 0.640 -92 L CD1 26.340 -92 L CD2 24.030 -92 L C 178.120 -93 K N 118.300 -93 K H 8.010 -93 K CA 59.120 -93 K HA 4.200 -93 K CB 32.380 -93 K HB2 1.910 -93 K CG 25.260 -93 K HG2 1.610 -93 K HG3 1.440 -93 K CD 28.970 -93 K HD2 1.710 -93 K CE 44.380 -93 K HE2 3.000 -93 K C 180.670 -94 L N 121.010 -94 L H 8.430 -94 L CA 57.910 -94 L HA 4.080 -94 L CB 42.560 -94 L HB2 1.910 -94 L HB3 1.630 -94 L CG 26.980 -94 L HG 1.850 -94 L HD1 0.940 -94 L HD2 0.940 -94 L CD1 24.850 -94 L CD2 23.510 -94 L C 178.610 -95 T N 104.770 -95 T H 7.470 -95 T CA 61.790 -95 T HA 4.160 -95 T CB 70.570 -95 T HB 4.370 -95 T HG2 1.300 -95 T CG2 21.730 -95 T C 178.300 -96 H N 112.310 -96 H H 7.480 -96 H CA 56.960 -96 H HA 4.670 -96 H CB 25.590 -96 H HB2 3.770 -96 H HB3 3.560 -96 H CD2 119.890 -96 H CE1 135.910 -96 H HD2 7.380 -96 H HE1 8.670 -96 H C 180.630 -97 L N 120.490 -97 L H 8.370 -97 L CA 56.170 -97 L HA 4.440 -97 L CB 42.310 -97 L HB2 1.820 -97 L HB3 1.860 -97 L CG 27.010 -97 L HG 1.840 -97 L HD1 1.030 -97 L HD2 0.940 -97 L CD1 26.000 -97 L CD2 23.610 -97 L C 177.940 -98 D N 119.590 -98 D H 8.790 -98 D CA 56.040 -98 D HA 4.250 -98 D CB 38.420 -98 D HB2 2.820 -98 D HB3 2.330 -98 D C 176.150 -99 K N 115.330 -99 K H 7.400 -99 K CA 56.380 -99 K HA 4.410 -99 K CB 32.370 -99 K HB2 2.010 -99 K HB3 1.900 -99 K CG 24.710 -99 K HG2 1.610 -99 K HG3 1.540 -99 K CD 28.470 -99 K HD2 1.720 -99 K CE 42.070 -99 K HE2 3.050 -99 K C 177.410 -100 I N 115.270 -100 I H 7.470 -100 I CA 61.120 -100 I HA 4.310 -100 I CB 38.450 -100 I HB 1.910 -100 I HG2 0.660 -100 I CG2 17.120 -100 I CG1 26.910 -100 I HG12 1.300 -100 I HG13 1.120 -100 I HD1 0.730 -100 I CD1 12.940 -100 I C 175.630 -101 F N 117.840 -101 F H 7.390 -101 F CA 57.550 -101 F HA 4.840 -101 F CB 41.380 -101 F HB2 3.030 -101 F HB3 2.630 -101 F HD1 7.540 -101 F HE1 7.250 -101 F CD1 132.350 -101 F CE1 130.220 -101 F CZ 130.340 -101 F HZ 7.070 -101 F C 175.240 -102 K N 123.520 -102 K H 9.140 -102 K CA 56.220 -102 K HA 4.550 -102 K CB 32.580 -102 K HB2 2.060 -102 K HB3 1.960 -102 K CG 25.440 -102 K HG2 1.530 -102 K HG3 1.420 -102 K CD 29.060 -102 K HD2 1.760 -102 K CE 42.140 -102 K HE2 3.000 -102 K C 174.900 -103 I N 127.470 -103 I H 8.320 -103 I CA 59.480 -103 I HA 5.430 -103 I CB 41.240 -103 I HB 1.630 -103 I HG2 0.840 -103 I CG2 18.090 -103 I CG1 27.930 -103 I HG12 1.620 -103 I HG13 0.850 -103 I HD1 0.900 -103 I CD1 14.220 -103 I C 176.980 -104 T N 117.300 -104 T H 9.090 -104 T CA 59.320 -104 T HA 4.930 -104 T CB 70.910 -104 T HB 4.460 -104 T HG2 1.030 -104 T CG2 21.630 -104 T C 175.480 -105 D N 122.700 -105 D H 8.930 -105 D CA 57.080 -105 D HA 4.650 -105 D CB 40.840 -105 D HB2 3.010 -105 D HB3 2.830 -105 D C 176.720 -106 T N 106.350 -106 T H 7.550 -106 T CA 58.770 -106 T HA 4.820 -106 T CB 72.060 -106 T HB 4.550 -106 T HG2 1.200 -106 T CG2 21.390 -106 T C 176.010 -107 V N 121.400 -107 V H 8.730 -107 V CA 64.540 -107 V HA 3.730 -107 V CB 31.570 -107 V HB 2.030 -107 V HG1 0.960 -107 V HG2 0.950 -107 V CG1 21.000 -107 V CG2 21.640 -107 V C 178.140 -108 E N 119.710 -108 E H 8.570 -108 E CA 59.090 -108 E HA 4.050 -108 E CB 28.680 -108 E HB2 2.050 -108 E CG 36.390 -108 E HG2 2.490 -108 E HG3 2.320 -108 E C 177.310 -109 E N 116.120 -109 E H 7.210 -109 E CA 56.050 -109 E HA 4.240 -109 E CB 30.590 -109 E HB2 2.280 -109 E HB3 2.150 -109 E CG 35.600 -109 E HG2 2.460 -109 E C 175.590 -110 A N 127.110 -110 A H 7.210 -110 A CA 54.330 -110 A HA 3.960 -110 A HB 1.340 -110 A CB 20.390 - -S2 -3 0.737805668388 N -4 0.772749800178 L -5 0.821843392206 K -6 0.842979297275 L -7 0.837611347842 D -8 0.837186893729 I -9 0.833783365104 V -10 0.833387226688 E -11 0.826494800093 Q -12 0.835055788048 D -13 0.845364614661 D -14 0.873592911706 K -15 0.888278474599 A -16 0.884966098102 I -17 0.862268398333 V -18 0.835320051609 R -19 0.830634239541 V -20 0.828769782718 Q -21 0.83651314066 G -22 0.841508978708 D -23 0.859081315808 I -24 0.872454252776 D -25 0.865882996159 A -26 0.854267619606 Y -27 0.852794034206 N -28 0.865069925677 S -29 0.869492492452 S -30 0.868685654193 E -31 0.870847036662 L -32 0.88410455273 K -33 0.887539453271 E -34 0.887785125114 Q -35 0.879075573412 L -36 0.880917305008 R -37 0.881195198789 N -38 0.880115471125 F -39 0.863464227732 I -40 0.805781458865 S -41 0.726901215053 T -42 0.680711521592 T -43 0.657223107795 S -44 0.706879556309 K -45 0.766361595768 K -46 0.860786448783 K -47 0.896410996385 I -48 0.900681225116 V -49 0.882867088924 L -50 0.858642812445 D -51 0.838311082792 L -52 0.818841008826 S -53 0.765126739249 S -54 0.739529078816 V -55 0.752676807126 S -56 0.813036472499 Y -57 0.863577542656 M -58 0.866670120036 D -59 0.866486031072 S -60 0.849983997618 A -61 0.840756040728 G -62 0.842505477337 L -63 0.858925499624 G -64 0.883460950696 T -65 0.890519034665 L -66 0.889139356449 V -67 0.881849497336 V -68 0.876770661368 I -69 0.884902770051 L -70 0.890907539804 K -71 0.890695401097 D -72 0.860818566082 A -73 0.82852442568 K -74 0.78951268623 I -75 0.784685706178 N -76 0.776699963084 G -77 0.814818343108 K -78 0.839739663171 E -79 0.88588004517 F -80 0.892963407742 I -81 0.892507003502 L -82 0.877569411539 S -83 0.846829734281 S -84 0.834240158698 L -85 0.832319866533 K -86 0.846298088034 E -87 0.858410657255 S -88 0.86776402965 I -89 0.887369981061 S -90 0.890005161349 R -91 0.891937420465 I -92 0.878851201169 L -93 0.871187113183 K -94 0.870561284835 L -95 0.869411124155 T -96 0.870257798736 H -97 0.83449691829 L -98 0.813674063334 D -99 0.78198972907 K -100 0.774102459397 I -101 0.790441751533 F -102 0.825614254953 K -103 0.871996813221 I -104 0.881450993031 T -105 0.882909260512 D -106 0.87789064658 T -107 0.855371970259 V -108 0.829157728108 E -109 0.783625234544 E -110 0.767736661651 A - -pH -4.80 diff --git a/train_model/shifts/R055_bmr6074.tab b/train_model/shifts/R055_bmr6074.tab deleted file mode 100644 index 5122867..0000000 --- a/train_model/shifts/R055_bmr6074.tab +++ /dev/null @@ -1,1187 +0,0 @@ -DATA SEQUENCE AMDPEFMFKHIIARTPARSLVDGLTSHLGKPDYAKALEQHNAYIEALQTCDVDITLLPDERFPDSVFVEDPVLCTSRCAIITRPGAESRRGETEIIEETVQHFYPGKVERIEAPGTVEAGDIMMVGDHFYIGESARTNAEGARQMIAILEKHGLSGSVVRLEKVLHLKTGLAYLEHNNLLAAGEFVSKPEFQDFNIIEIPEEESYAANCIWVNERVIMPAGYPRTREKIARLGYRVIEVDTSEYRKIDGGVSCMSLRF - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - --5 A CA 53.340 --5 A C 177.990 --5 A CB 19.080 --4 M N 118.100 --4 M H 8.480 --4 M CA 55.210 --4 M CB 32.080 --3 D H 8.090 --3 D CA 52.990 --3 D CB 40.600 --2 P CA 63.450 --2 P C 177.000 --2 P CB 31.810 --1 E N 120.820 --1 E H 8.560 --1 E CA 56.830 --1 E C 175.910 --1 E CB 30.010 -0 F N 121.100 -0 F H 8.090 -0 F CA 57.480 -0 F C 174.190 -0 F CB 39.880 -1 M N 121.200 -1 M H 7.580 -1 M CA 55.620 -1 M C 176.130 -1 M CB 35.430 -2 F N 119.640 -2 F H 9.510 -2 F CA 55.610 -2 F C 175.680 -2 F CB 39.700 -3 K N 120.230 -3 K H 9.570 -3 K CA 56.880 -3 K C 176.330 -3 K CB 35.260 -4 H N 119.340 -4 H H 8.710 -4 H CA 54.710 -4 H C 172.080 -4 H CB 32.800 -5 I N 116.220 -5 I H 8.020 -5 I CA 56.480 -5 I C 177.280 -5 I CB 39.810 -6 I N 124.640 -6 I H 8.560 -6 I CA 60.120 -6 I C 173.980 -6 I CB 40.690 -7 A N 128.540 -7 A H 8.910 -7 A CA 50.890 -7 A C 174.000 -7 A CB 23.650 -8 R N 122.020 -8 R H 9.800 -8 R CA 55.840 -8 R CB 33.490 -9 T H 7.880 -9 T CA 62.000 -9 T CB 71.250 -10 P CA 61.980 -10 P C 174.740 -10 P CB 32.130 -11 A N 126.200 -11 A H 8.150 -11 A CA 50.710 -11 A C 177.880 -11 A CB 19.430 -12 R N 125.080 -12 R H 10.350 -12 R CA 59.670 -12 R C 180.050 -12 R CB 28.080 -13 S N 113.380 -13 S H 8.920 -13 S CA 59.200 -13 S C 175.670 -13 S CB 63.130 -14 L N 125.090 -14 L H 7.830 -14 L CA 58.780 -14 L C 177.880 -14 L CB 42.630 -15 V N 108.480 -15 V H 7.050 -15 V CA 63.000 -15 V C 176.100 -15 V CB 31.180 -16 D N 120.320 -16 D H 7.700 -16 D CA 54.950 -16 D C 176.900 -17 G N 108.130 -17 G H 7.940 -17 G CA 45.710 -17 G C 173.960 -18 L N 122.310 -18 L H 8.710 -18 L CA 55.820 -18 L C 177.860 -18 L CB 41.800 -19 T N 114.400 -19 T H 8.210 -19 T CA 61.530 -19 T CB 70.020 -20 S H 8.590 -22 H CA 57.500 -22 H C 175.990 -22 H CB 29.820 -23 L N 120.370 -23 L H 7.990 -23 L CA 55.290 -23 L C 177.460 -24 G N 107.120 -24 G H 7.760 -24 G CA 44.270 -25 K H 8.330 -25 K CA 54.180 -25 K CB 32.710 -26 P CA 62.810 -26 P C 173.990 -26 P CB 31.700 -27 D N 123.960 -27 D H 8.930 -27 D CA 52.660 -27 D C 176.210 -27 D CB 43.240 -28 Y N 127.320 -28 Y H 9.000 -28 Y CA 62.580 -28 Y C 175.330 -28 Y CB 38.240 -29 A N 120.350 -29 A H 8.210 -29 A CA 55.640 -29 A C 181.760 -29 A CB 17.440 -30 K N 119.280 -30 K H 8.150 -30 K CA 58.640 -30 K C 178.330 -30 K CB 31.830 -31 A N 123.230 -31 A H 8.800 -31 A CA 55.060 -31 A C 182.950 -31 A CB 16.250 -32 L N 125.750 -32 L H 8.870 -32 L CA 58.480 -32 L C 178.460 -32 L CB 40.870 -33 E N 120.590 -33 E H 7.630 -33 E CA 59.860 -33 E C 180.480 -33 E CB 29.240 -34 Q N 119.580 -34 Q H 8.720 -34 Q CA 59.100 -34 Q C 179.230 -34 Q CB 27.550 -35 H N 122.370 -35 H H 8.480 -35 H CA 63.210 -35 H C 177.490 -35 H CB 31.090 -36 N N 116.230 -36 N H 8.630 -36 N CA 56.710 -36 N C 178.020 -36 N CB 37.930 -37 A N 122.380 -37 A H 8.210 -37 A CA 55.190 -37 A C 180.310 -37 A CB 17.980 -38 Y N 122.760 -38 Y H 8.090 -38 Y CA 61.330 -38 Y C 175.950 -38 Y CB 37.890 -39 I N 119.320 -39 I H 8.240 -39 I CA 62.520 -39 I C 178.160 -39 I CB 34.660 -40 E N 118.900 -40 E H 8.270 -40 E CA 59.600 -40 E C 179.430 -40 E CB 29.020 -41 A N 120.460 -41 A H 7.720 -41 A CA 54.920 -41 A C 181.540 -41 A CB 18.160 -42 L N 121.240 -42 L H 7.850 -42 L CA 58.310 -42 L C 178.500 -42 L CB 41.260 -43 Q N 116.490 -43 Q H 8.280 -43 Q CA 58.220 -43 Q C 177.540 -43 Q CB 28.200 -44 T N 108.520 -44 T H 7.390 -44 T CA 62.870 -44 T C 175.260 -44 T CB 69.530 -45 C N 117.600 -45 C H 7.560 -45 C CA 60.240 -45 C C 172.670 -45 C CB 27.620 -46 D N 115.960 -46 D H 8.110 -46 D CA 56.120 -46 D C 173.400 -46 D CB 38.640 -47 V N 105.750 -47 V H 6.590 -47 V CA 58.450 -47 V C 174.510 -47 V CB 35.410 -48 D N 119.180 -48 D H 7.840 -48 D CA 52.630 -48 D C 175.170 -48 D CB 42.560 -49 I N 121.100 -49 I H 8.570 -49 I CA 60.290 -49 I C 176.340 -49 I CB 38.810 -50 T N 127.870 -50 T H 8.840 -50 T CA 63.370 -50 T C 171.870 -50 T CB 69.640 -51 L N 129.400 -51 L H 8.830 -51 L CA 53.210 -51 L CB 43.030 -52 L H 9.440 -54 P CA 62.380 -54 P C 177.760 -54 P CB 31.710 -55 D N 119.960 -55 D H 8.090 -55 D CA 53.330 -55 D C 176.100 -55 D CB 43.420 -56 E N 121.520 -56 E H 8.650 -56 E CA 57.680 -56 E C 178.860 -56 E CB 29.670 -57 R N 116.380 -57 R H 8.180 -57 R CA 57.490 -57 R CB 30.200 -58 F H 7.510 -58 F CA 55.510 -58 F CB 40.900 -59 P CA 66.100 -59 P C 177.720 -59 P CB 32.860 -60 D N 113.970 -60 D H 8.570 -60 D CA 54.710 -60 D C 177.440 -60 D CB 42.300 -61 S N 113.050 -61 S H 8.170 -61 S CA 61.320 -61 S C 175.670 -61 S CB 63.330 -62 V N 121.170 -62 V H 7.140 -62 V CA 62.640 -62 V C 176.020 -62 V CB 30.970 -63 F N 126.140 -63 F H 8.260 -63 F CA 54.050 -63 F C 177.630 -63 F CB 34.520 -64 V N 116.000 -64 V H 7.490 -64 V CA 62.690 -64 V C 173.680 -64 V CB 31.220 -65 E N 116.520 -65 E H 7.630 -65 E CA 58.530 -65 E CB 31.050 -66 D H 6.860 -66 D CA 59.760 -66 D CB 39.870 -67 P CA 65.230 -67 P C 173.740 -67 P CB 32.790 -68 V N 114.440 -68 V H 6.940 -68 V CA 60.420 -68 V C 170.900 -68 V CB 35.240 -69 L N 123.120 -69 L H 8.670 -69 L CA 53.110 -69 L C 175.280 -69 L CB 45.130 -70 C N 127.190 -70 C H 10.110 -70 C CA 59.740 -70 C C 174.540 -70 C CB 28.230 -71 T N 115.980 -71 T H 8.160 -71 T CA 60.480 -71 T C 175.380 -71 T CB 72.250 -72 S N 116.750 -72 S H 10.070 -72 S CA 60.640 -72 S C 176.240 -72 S CB 63.130 -73 R N 117.710 -73 R H 7.950 -73 R CA 56.010 -73 R C 175.070 -73 R CB 33.310 -74 C N 109.420 -74 C H 7.120 -74 C CA 56.720 -74 C C 171.170 -74 C CB 28.810 -75 A N 123.210 -75 A H 8.210 -75 A CA 49.860 -75 A C 175.150 -75 A CB 20.970 -76 I N 120.080 -76 I H 9.110 -76 I CA 60.110 -76 I C 175.120 -76 I CB 40.420 -77 I N 128.960 -77 I H 9.070 -77 I CA 60.290 -77 I C 176.630 -77 I CB 35.390 -78 T N 119.470 -78 T H 8.230 -78 T CA 60.680 -78 T CB 65.250 -79 R H 7.430 -79 R CA 55.140 -79 R CB 29.890 -80 P CA 64.150 -80 P C 174.980 -81 G N 111.440 -81 G H 9.060 -81 G CA 47.130 -81 G C 174.880 -82 A N 122.930 -82 A H 7.880 -82 A CA 51.560 -82 A C 178.330 -82 A CB 17.730 -83 E N 127.080 -83 E H 9.020 -83 E CA 60.590 -83 E C 179.110 -83 E CB 29.040 -84 S N 112.660 -84 S H 8.620 -84 S CA 60.830 -84 S C 175.280 -84 S CB 62.570 -85 R N 116.920 -85 R H 7.500 -85 R CA 56.920 -85 R C 178.210 -85 R CB 29.890 -86 R N 121.710 -86 R H 7.660 -86 R CA 61.210 -86 R C 178.780 -87 G N 104.280 -87 G H 8.980 -87 G CA 46.500 -87 G C 175.050 -88 E N 119.250 -88 E H 7.530 -88 E CA 58.540 -88 E C 179.600 -88 E CB 30.560 -89 T N 107.250 -89 T H 7.520 -89 T CA 64.590 -89 T C 176.760 -89 T CB 67.070 -90 E N 120.660 -90 E H 6.850 -90 E CA 58.660 -90 E C 179.460 -90 E CB 29.500 -91 I N 106.640 -91 I H 6.670 -91 I CA 62.800 -91 I C 176.570 -91 I CB 37.140 -92 I N 121.660 -92 I H 7.200 -92 I CA 60.300 -92 I C 175.450 -92 I CB 41.450 -93 E N 123.780 -93 E H 7.220 -93 E CA 61.000 -93 E C 177.210 -93 E CB 28.700 -94 E N 118.260 -94 E H 8.960 -94 E CA 60.160 -94 E C 179.170 -94 E CB 28.970 -95 T N 116.370 -95 T H 7.550 -95 T CA 67.240 -95 T C 176.230 -95 T CB 68.320 -96 V N 119.650 -96 V H 7.660 -96 V CA 67.560 -96 V CB 31.230 -97 Q N 118.380 -97 Q H 8.700 -97 Q CA 58.760 -97 Q CB 27.350 -98 H N 115.500 -98 H H 7.310 -98 H CA 59.210 -98 H C 176.760 -98 H CB 28.990 -99 F N 114.440 -99 F H 7.200 -99 F CA 60.660 -99 F CB 41.420 -100 Y H 8.010 -100 Y CA 56.660 -100 Y CB 38.250 -101 P CA 64.630 -101 P C 180.100 -102 G N 113.450 -102 G H 8.930 -102 G CA 46.260 -102 G C 175.440 -103 K N 121.560 -103 K H 8.260 -103 K CA 54.510 -103 K C 174.000 -103 K CB 33.500 -104 V N 119.540 -104 V H 7.810 -104 V CA 62.290 -104 V C 176.430 -104 V CB 32.590 -105 E N 129.250 -105 E H 8.930 -105 E CA 54.420 -105 E C 174.600 -105 E CB 32.180 -106 R N 116.390 -106 R H 8.990 -106 R CA 55.500 -106 R C 174.410 -106 R CB 32.630 -107 I N 120.650 -107 I H 7.600 -107 I CA 57.290 -107 I C 175.160 -107 I CB 35.710 -108 E N 125.980 -108 E H 9.470 -108 E CA 54.340 -108 E CB 32.820 -109 A H 9.150 -109 A CA 52.360 -109 A CB 16.850 -110 P CA 64.090 -110 P C 176.910 -111 G N 113.770 -111 G H 9.040 -111 G CA 45.820 -111 G C 172.230 -112 T N 114.840 -112 T H 8.590 -112 T CA 59.990 -112 T C 172.780 -112 T CB 70.230 -113 V N 119.010 -113 V H 8.310 -113 V CA 60.880 -113 V C 174.400 -113 V CB 37.890 -114 E N 124.430 -114 E H 8.500 -114 E CA 54.690 -114 E C 176.570 -114 E CB 31.060 -115 A N 125.520 -115 A H 9.580 -115 A CA 55.100 -115 A C 178.480 -116 G N 110.440 -116 G H 8.420 -116 G CA 47.830 -116 G C 173.240 -117 D N 117.440 -117 D H 8.140 -117 D CA 55.920 -117 D C 174.180 -117 D CB 40.710 -118 I N 119.070 -118 I H 7.650 -118 I CA 60.880 -118 I C 173.010 -118 I CB 38.920 -119 M N 127.670 -119 M H 9.220 -119 M CA 53.900 -119 M C 173.960 -119 M CB 37.530 -120 M N 130.030 -120 M H 9.350 -120 M CA 55.520 -120 M C 175.400 -120 M CB 34.340 -121 V N 132.310 -121 V H 9.260 -121 V CA 60.590 -121 V C 175.730 -122 G N 120.690 -122 G H 9.400 -122 G CA 47.560 -122 G C 174.230 -123 D N 127.110 -123 D H 8.390 -123 D CA 54.100 -123 D C 172.790 -123 D CB 41.410 -124 H N 119.260 -124 H H 7.870 -124 H CA 54.780 -124 H C 172.700 -124 H CB 33.850 -125 F N 125.040 -125 F H 7.820 -125 F CA 56.010 -125 F C 174.400 -125 F CB 39.390 -126 Y N 122.960 -126 Y H 8.830 -126 Y CA 58.530 -126 Y C 175.020 -126 Y CB 39.350 -127 I N 123.330 -127 I H 9.270 -127 I CA 60.060 -127 I C 175.510 -128 G N 116.780 -128 G H 10.330 -128 G CA 45.730 -128 G C 170.950 -129 E N 123.520 -129 E H 8.040 -129 E CA 55.800 -129 E C 176.060 -129 E CB 30.030 -130 S N 126.370 -130 S H 9.200 -130 S CA 56.990 -130 S C 174.260 -130 S CB 68.820 -131 A N 120.160 -131 A H 8.860 -131 A CA 54.060 -131 A C 178.800 -131 A CB 18.570 -132 R N 116.630 -132 R H 8.680 -132 R CA 55.370 -132 R C 176.050 -132 R CB 31.210 -133 T N 122.270 -133 T H 7.770 -133 T CA 61.870 -133 T C 173.950 -133 T CB 69.350 -134 N N 120.880 -134 N H 8.170 -134 N CA 50.220 -134 N C 175.500 -134 N CB 39.550 -135 A N 121.480 -135 A H 8.450 -135 A CA 55.580 -135 A C 181.060 -135 A CB 18.140 -136 E N 119.140 -136 E H 8.540 -136 E CA 57.860 -136 E C 178.220 -137 G N 110.400 -137 G H 8.840 -137 G CA 47.220 -137 G C 175.410 -138 A N 123.330 -138 A H 8.640 -138 A CA 55.860 -138 A C 178.560 -138 A CB 17.700 -139 R N 117.600 -139 R H 8.220 -139 R CA 59.890 -139 R C 180.520 -139 R CB 29.470 -140 Q N 118.930 -140 Q H 8.230 -140 Q CA 59.580 -140 Q C 179.190 -140 Q CB 30.210 -141 M N 117.820 -141 M H 8.270 -141 M CA 57.110 -141 M C 177.350 -141 M CB 30.040 -142 I N 119.530 -142 I H 8.340 -142 I CA 66.600 -142 I C 176.850 -142 I CB 37.220 -143 A N 120.300 -143 A H 7.630 -143 A CA 55.320 -143 A C 181.420 -143 A CB 17.470 -144 I N 120.170 -144 I H 7.880 -144 I CA 65.820 -144 I C 177.980 -144 I CB 38.010 -145 L N 119.740 -145 L H 8.330 -145 L CA 58.720 -145 L C 180.120 -145 L CB 39.560 -146 E N 118.300 -146 E H 8.600 -146 E CA 59.420 -146 E C 181.480 -146 E CB 29.090 -147 K N 122.660 -147 K H 7.720 -147 K CA 58.870 -147 K C 177.850 -147 K CB 31.530 -148 H N 115.840 -148 H H 7.330 -148 H CA 57.000 -148 H C 174.880 -149 G N 107.780 -149 G H 7.890 -149 G CA 46.350 -149 G C 173.800 -150 L N 122.010 -150 L H 8.140 -150 L CA 53.280 -150 L C 174.560 -150 L CB 41.700 -151 S N 112.020 -151 S H 8.470 -151 S CA 57.690 -151 S C 173.740 -152 G N 104.630 -152 G H 8.540 -152 G CA 45.890 -152 G C 171.460 -153 S N 113.370 -153 S H 8.350 -153 S CA 57.810 -153 S C 171.590 -153 S CB 65.120 -154 V N 119.880 -154 V H 8.510 -154 V CA 61.620 -154 V C 177.090 -154 V CB 33.600 -155 V N 128.970 -155 V H 9.200 -155 V CA 60.580 -155 V C 174.310 -155 V CB 34.700 -156 R N 127.050 -156 R H 8.800 -156 R CA 57.050 -156 R C 176.010 -156 R CB 30.070 -157 L N 121.740 -157 L H 8.140 -157 L CA 54.550 -157 L C 176.620 -157 L CB 43.630 -158 E N 121.070 -158 E H 10.700 -158 E CA 57.660 -158 E C 178.020 -158 E CB 32.820 -159 K N 118.890 -159 K H 9.630 -159 K CA 57.200 -159 K C 176.900 -159 K CB 33.920 -160 V N 111.160 -160 V H 7.080 -160 V CA 59.930 -160 V C 175.420 -160 V CB 34.890 -161 L N 120.430 -161 L H 8.130 -161 L CA 57.790 -161 L C 175.760 -161 L CB 42.180 -162 H N 108.370 -162 H H 7.140 -162 H CA 52.200 -162 H C 177.110 -162 H CB 33.200 -163 L N 124.120 -163 L H 10.110 -163 L CA 59.630 -163 L C 177.510 -163 L CB 43.850 -164 K N 107.160 -164 K H 7.180 -164 K CA 58.870 -164 K C 176.880 -164 K CB 29.200 -165 T N 115.760 -165 T H 7.990 -165 T CA 66.750 -165 T C 176.550 -166 G N 105.000 -166 G H 7.380 -166 G CA 45.640 -166 G C 169.520 -167 L N 120.860 -167 L H 6.440 -167 L CA 53.750 -167 L C 175.420 -167 L CB 48.990 -168 A N 119.000 -168 A H 7.970 -168 A CA 52.840 -168 A C 175.190 -168 A CB 23.560 -169 Y N 123.510 -169 Y H 10.000 -169 Y CA 57.640 -169 Y CB 37.570 -170 L N 129.670 -170 L H 8.570 -170 L CA 52.900 -170 L CB 40.240 -171 E H 4.310 -171 E CA 58.100 -171 E C 173.890 -171 E CB 27.370 -172 H N 111.780 -172 H H 8.580 -172 H CA 55.930 -172 H C 174.450 -172 H CB 26.050 -173 N N 109.010 -173 N H 8.110 -173 N CA 55.200 -173 N C 173.710 -173 N CB 40.670 -174 N N 119.460 -174 N H 7.680 -174 N CA 53.820 -174 N C 171.920 -174 N CB 39.750 -175 L N 128.350 -175 L H 8.760 -175 L CA 53.030 -175 L C 174.970 -175 L CB 47.360 -176 L N 126.670 -176 L H 9.320 -176 L CA 54.530 -176 L C 176.550 -176 L CB 41.340 -177 A N 120.950 -177 A H 8.060 -177 A CA 51.170 -177 A C 174.260 -177 A CB 23.170 -178 A N 122.030 -178 A H 8.580 -178 A CA 49.460 -178 A C 179.680 -179 G N 108.540 -179 G H 8.850 -179 G CA 47.720 -179 G C 177.030 -180 E N 124.930 -180 E H 9.120 -180 E CA 57.450 -180 E C 175.980 -180 E CB 29.590 -181 F N 116.930 -181 F H 7.360 -181 F CA 60.330 -181 F C 176.150 -181 F CB 40.250 -182 V N 114.450 -182 V H 6.910 -182 V CA 66.310 -182 V C 176.400 -182 V CB 31.710 -183 S N 109.320 -183 S H 7.710 -183 S CA 57.350 -183 S CB 63.900 -184 K H 7.250 -184 K CA 55.240 -184 K CB 31.400 -185 P CA 65.530 -185 P C 178.850 -185 P CB 31.700 -186 E N 117.840 -186 E H 10.420 -186 E CA 59.640 -186 E C 177.480 -186 E CB 27.890 -187 F N 115.610 -187 F H 7.300 -187 F CA 56.110 -187 F C 175.910 -187 F CB 38.710 -188 Q N 115.140 -188 Q H 7.210 -188 Q CA 58.300 -188 Q C 176.310 -188 Q CB 28.470 -189 D N 117.180 -189 D H 8.630 -189 D CA 55.070 -189 D C 177.440 -189 D CB 40.510 -190 F N 118.750 -190 F H 7.600 -190 F CA 58.820 -190 F C 175.270 -190 F CB 39.820 -191 N N 119.110 -191 N H 8.870 -191 N CA 53.330 -191 N C 173.570 -191 N CB 37.360 -192 I N 126.580 -192 I H 8.130 -192 I CA 62.050 -192 I C 176.450 -192 I CB 37.850 -193 I N 134.100 -193 I H 9.490 -193 I CA 59.930 -193 I C 174.050 -193 I CB 36.740 -194 E N 126.220 -194 E H 8.300 -194 E CA 56.270 -194 E CB 29.540 -195 I H 8.520 -195 I CA 55.580 -195 I CB 36.830 -196 P CA 62.640 -196 P C 178.010 -196 P CB 31.990 -197 E N 123.240 -197 E H 8.870 -197 E CA 60.430 -197 E C 179.680 -197 E CB 29.520 -198 E N 117.680 -198 E H 9.750 -198 E CA 58.970 -198 E C 177.420 -198 E CB 28.380 -199 E N 118.600 -199 E H 8.060 -199 E CA 55.210 -199 E C 175.290 -199 E CB 30.110 -200 S N 113.620 -200 S H 7.270 -200 S CA 63.420 -200 S C 175.910 -200 S CB 63.410 -201 Y N 123.460 -201 Y H 8.540 -201 Y CA 60.230 -201 Y C 177.450 -201 Y CB 38.550 -202 A N 117.920 -202 A H 7.820 -202 A CA 52.530 -202 A C 172.890 -202 A CB 17.050 -203 A N 115.530 -203 A H 7.020 -203 A CA 53.620 -203 A C 173.890 -203 A CB 18.420 -204 N N 109.140 -204 N H 6.520 -204 N CA 53.030 -204 N C 173.960 -204 N CB 38.880 -205 C N 118.440 -205 C H 6.750 -205 C CA 57.870 -205 C C 172.990 -205 C CB 33.120 -206 I N 107.510 -206 I H 8.230 -206 I CA 58.290 -206 I C 174.140 -206 I CB 40.700 -207 W N 124.420 -207 W H 8.690 -207 W CA 57.030 -207 W CB 31.460 -207 W NE1 128.240 -207 W HE1 10.560 -208 V N 126.930 -208 V H 9.010 -208 V CA 62.150 -209 N N 121.040 -209 N H 5.110 -209 N CA 55.070 -210 E N 105.430 -210 E H 5.040 -210 E CA 59.430 -210 E C 175.700 -210 E CB 25.870 -211 R N 120.310 -211 R H 7.210 -211 R CA 55.580 -211 R C 175.540 -211 R CB 31.870 -212 V N 120.350 -212 V H 8.610 -212 V CA 60.640 -212 V C 174.370 -212 V CB 34.170 -213 I N 128.100 -213 I H 8.770 -213 I CA 60.130 -213 I CB 37.240 -214 M H 9.030 -214 M CA 51.760 -214 M CB 36.870 -215 P CA 61.290 -215 P C 177.370 -215 P CB 31.850 -216 A N 123.670 -216 A H 7.720 -216 A CA 52.090 -216 A C 177.980 -217 G N 108.900 -217 G H 8.410 -217 G CA 45.180 -218 Y H 9.320 -218 Y CA 56.910 -218 Y CB 38.430 -219 P CA 65.010 -219 P C 180.740 -219 P CB 32.200 -220 R N 124.000 -220 R H 10.440 -220 R CA 60.120 -220 R C 180.860 -220 R CB 29.180 -221 T N 123.550 -221 T H 10.300 -221 T CA 68.990 -221 T C 176.120 -221 T CB 67.800 -222 R N 121.660 -222 R H 8.390 -222 R CA 60.640 -222 R C 178.080 -222 R CB 29.460 -223 E N 116.230 -223 E H 7.690 -223 E CA 59.270 -223 E C 179.090 -223 E CB 29.120 -224 K N 117.920 -224 K H 7.530 -224 K CA 60.180 -224 K C 179.130 -224 K CB 32.610 -225 I N 117.970 -225 I H 8.030 -225 I CA 65.880 -225 I C 179.080 -225 I CB 38.380 -226 A N 122.230 -226 A H 8.870 -226 A CA 55.310 -226 A C 182.600 -226 A CB 17.800 -227 R N 117.680 -227 R H 8.030 -227 R CA 58.530 -227 R C 177.930 -227 R CB 29.610 -228 L N 117.970 -228 L H 7.430 -228 L CA 55.400 -228 L C 177.830 -229 G N 104.720 -229 G H 7.800 -229 G CA 45.170 -229 G C 174.180 -230 Y N 116.470 -230 Y H 6.450 -230 Y CA 58.000 -230 Y C 175.730 -230 Y CB 39.780 -231 R N 122.320 -231 R H 7.820 -231 R CA 56.230 -231 R C 174.900 -231 R CB 30.160 -232 V N 126.990 -232 V H 8.430 -232 V CA 62.450 -232 V C 176.040 -232 V CB 32.580 -233 I N 130.580 -233 I H 9.270 -233 I CA 61.050 -233 I C 174.650 -233 I CB 40.240 -234 E N 125.070 -234 E H 8.630 -234 E CA 55.010 -234 E C 176.890 -234 E CB 32.430 -235 V N 119.560 -235 V H 8.920 -235 V CA 59.520 -235 V C 175.000 -235 V CB 34.150 -236 D N 127.280 -236 D H 9.060 -236 D CA 54.710 -236 D C 176.530 -236 D CB 40.070 -237 T N 114.960 -237 T H 8.300 -237 T CA 60.820 -237 T C 177.970 -237 T CB 67.850 -238 S N 119.620 -238 S H 8.400 -238 S CA 62.700 -238 S C 176.950 -238 S CB 62.400 -239 E N 121.800 -239 E H 9.610 -239 E CA 58.650 -239 E C 176.640 -239 E CB 28.410 -240 Y N 115.710 -240 Y H 7.100 -240 Y CA 60.950 -240 Y C 179.400 -240 Y CB 37.730 -241 R N 124.270 -241 R H 8.280 -241 R CA 59.690 -241 R C 179.140 -241 R CB 29.230 -242 K N 114.940 -242 K H 6.880 -242 K CA 59.630 -242 K C 177.190 -242 K CB 33.170 -243 I N 110.020 -243 I H 7.210 -243 I CA 60.410 -243 I C 173.880 -243 I CB 36.600 -244 D N 113.040 -244 D H 7.520 -244 D CA 56.280 -244 D C 174.880 -245 G N 104.140 -245 G H 8.300 -245 G CA 45.150 -245 G C 173.130 -246 G N 109.280 -246 G H 6.890 -246 G CA 44.300 -246 G C 173.740 -247 V N 113.390 -247 V H 8.400 -247 V CA 65.960 -247 V C 180.250 -247 V CB 32.200 -248 S N 122.780 -248 S H 10.430 -248 S CA 62.450 -248 S C 176.760 -248 S CB 60.620 -249 C N 118.030 -249 C H 7.160 -249 C CA 58.070 -249 C C 176.070 -249 C CB 30.190 -250 M N 110.080 -250 M H 6.570 -250 M CA 56.390 -250 M C 174.980 -250 M CB 36.100 -251 S N 108.420 -251 S H 7.620 -251 S CA 58.990 -251 S C 173.060 -251 S CB 66.250 -252 L N 119.740 -252 L H 8.660 -252 L CA 54.480 -252 L C 175.630 -252 L CB 44.170 -253 R N 122.210 -253 R H 9.400 -253 R CA 54.580 -253 R CB 30.710 -254 F H 8.310 - -S2 -30 0.932031284876 K -68 0.952190482004 V -74 0.930863425949 C -94 0.932078226773 E -135 0.912493839887 A -161 0.851016180321 L -167 0.938528070212 L -198 0.923417383339 E -212 0.874647314548 V -219 0.905644634983 P -231 0.739172042865 R - -pH -7.00 diff --git a/train_model/shifts/R056_bmr6075.tab b/train_model/shifts/R056_bmr6075.tab deleted file mode 100644 index cacc577..0000000 --- a/train_model/shifts/R056_bmr6075.tab +++ /dev/null @@ -1,1389 +0,0 @@ -DATA SEQUENCE ENKIIYFLCTGNSCRSQMAEGWAKQYLGDEWKVYSAGIEAHGLNPNAVKAMKEVGIDISNQTSDIIDSDILNNADLVVTLCAADKCPMTPHVKREHWGFDDPARAQGTEEEKWAFFQRVRDEIGNRLKEFAETGK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -2 E HA 4.370 -2 E HB2 2.080 -2 E HB3 1.940 -2 E HG2 2.310 -2 E HG3 2.310 -2 E C 175.350 -2 E CA 56.060 -2 E CB 30.040 -2 E CG 36.020 -3 N H 8.450 -3 N HA 4.920 -3 N HB2 2.770 -3 N HB3 2.600 -3 N HD21 7.420 -3 N HD22 6.950 -3 N C 174.490 -3 N CA 53.440 -3 N CB 40.190 -3 N N 118.940 -3 N ND2 112.280 -4 K H 8.190 -4 K HA 4.510 -4 K HB2 0.780 -4 K HB3 0.350 -4 K HG2 0.880 -4 K HG3 0.880 -4 K HD2 0.960 -4 K HD3 0.960 -4 K HE2 2.740 -4 K HE3 2.740 -4 K C 175.120 -4 K CA 55.050 -4 K CB 34.170 -4 K CG 24.590 -4 K CD 28.610 -4 K CE 41.120 -4 K N 121.520 -5 I H 9.660 -5 I HA 5.340 -5 I HB 1.850 -5 I HG12 1.180 -5 I HG13 1.180 -5 I HG2 0.930 -5 I HD1 0.930 -5 I C 175.960 -5 I CA 60.960 -5 I CB 42.080 -5 I CG1 28.380 -5 I CG2 17.200 -5 I CD1 13.490 -5 I N 122.230 -6 I H 9.160 -6 I HA 5.570 -6 I HB 1.940 -6 I HG12 0.980 -6 I HG13 -0.090 -6 I HG2 0.980 -6 I HD1 0.050 -6 I C 171.060 -6 I CA 57.910 -6 I CB 40.360 -6 I CG1 27.550 -6 I CG2 16.510 -6 I CD1 14.820 -6 I N 128.200 -7 Y H 8.450 -7 Y HA 5.620 -7 Y HB2 3.390 -7 Y HB3 2.350 -7 Y C 174.190 -7 Y CA 50.880 -7 Y CB 41.230 -7 Y N 128.830 -8 F H 9.070 -8 F HA 5.060 -8 F HB2 2.930 -8 F HB3 2.790 -8 F C 178.850 -8 F CA 58.220 -8 F CB 40.970 -8 F N 124.340 -9 L H 9.160 -9 L HA 5.650 -9 L HB2 1.410 -9 L HB3 1.140 -9 L HG 0.460 -9 L HD1 1.160 -9 L HD2 0.030 -9 L C 176.590 -9 L CA 52.090 -9 L CB 46.490 -9 L CG 25.830 -9 L CD1 25.790 -9 L CD2 23.240 -9 L N 120.950 -10 C H 8.550 -10 C HA 4.580 -10 C HB2 4.420 -10 C HB3 2.860 -10 C C 172.240 -10 C CA 57.070 -10 C CB 29.470 -10 C N 121.760 -11 T H 8.580 -11 T HA 4.000 -11 T HB 4.270 -11 T HG2 1.440 -11 T C 175.050 -11 T CA 66.170 -11 T CG2 24.180 -11 T N 115.370 -12 G H 8.210 -12 G HA2 5.410 -12 G HA3 3.840 -12 G C 173.190 -12 G CA 42.740 -12 G N 109.520 -13 N H 8.550 -13 N HA 5.510 -13 N HB2 2.840 -13 N HB3 2.840 -13 N HD21 8.080 -13 N HD22 7.490 -13 N C 177.280 -13 N CA 50.620 -13 N CB 40.680 -13 N N 115.130 -13 N ND2 106.020 -14 S H 9.190 -14 S HA 5.290 -14 S HB2 4.230 -14 S HB3 3.940 -14 S C 174.270 -14 S CA 61.340 -14 S CB 66.970 -14 S N 119.440 -15 C H 9.480 -15 C HA 4.880 -15 C HB2 3.390 -15 C HB3 3.140 -15 C C 174.630 -15 C CA 59.680 -15 C CB 28.070 -15 C N 119.110 -16 R H 10.800 -16 R HA 3.680 -16 R HB2 2.740 -16 R HB3 1.780 -16 R HG2 1.920 -16 R HG3 1.590 -16 R HD2 3.960 -16 R HD3 3.960 -16 R C 177.980 -16 R CA 60.230 -16 R CB 31.110 -16 R CG 26.710 -16 R N 126.250 -17 S H 9.850 -17 S HA 3.800 -17 S HB2 3.710 -17 S HB3 3.710 -17 S C 175.270 -17 S CA 60.840 -17 S CB 61.590 -17 S N 112.710 -18 Q H 6.070 -18 Q HA 4.220 -18 Q HB2 1.990 -18 Q HB3 1.570 -18 Q HG2 2.000 -18 Q HG3 2.000 -18 Q HE21 6.870 -18 Q HE22 6.370 -18 Q C 179.230 -18 Q CA 57.590 -18 Q CB 27.020 -18 Q CG 30.310 -18 Q N 118.850 -18 Q NE2 107.650 -19 M H 8.390 -19 M HA 3.910 -19 M HB2 2.110 -19 M HB3 2.110 -19 M HG2 2.390 -19 M HG3 2.390 -19 M C 176.890 -19 M CA 59.960 -19 M CB 32.930 -19 M CG 32.930 -19 M N 118.390 -20 A H 8.590 -20 A HA 3.660 -20 A HB 0.560 -20 A C 177.170 -20 A CA 55.340 -20 A CB 16.710 -20 A N 119.830 -21 E H 7.460 -21 E HA 3.810 -21 E HB2 2.080 -21 E HB3 2.080 -21 E HG2 2.160 -21 E HG3 2.160 -21 E C 177.370 -21 E CA 58.860 -21 E CG 34.420 -21 E N 116.770 -22 G H 7.870 -22 G HA2 3.790 -22 G HA3 3.270 -22 G C 176.000 -22 G CA 47.810 -22 G N 103.990 -23 W H 8.820 -23 W HA 4.570 -23 W HB2 3.190 -23 W HB3 3.190 -23 W HE1 9.330 -23 W C 173.960 -23 W CA 59.680 -23 W CB 31.770 -23 W N 120.500 -23 W NE1 125.960 -24 A H 9.160 -24 A HA 4.150 -24 A HB 1.830 -24 A C 178.750 -24 A CA 55.820 -24 A CB 19.890 -24 A N 120.950 -25 K H 8.030 -25 K HA 4.210 -25 K HB2 2.010 -25 K HB3 2.010 -25 K HG2 1.640 -25 K HG3 1.640 -25 K HD2 1.820 -25 K HD3 1.820 -25 K HE2 3.110 -25 K HE3 3.110 -25 K C 178.300 -25 K CA 59.550 -25 K CB 32.110 -25 K CG 26.750 -25 K CD 29.490 -25 K CE 41.850 -25 K N 115.490 -26 Q H 7.320 -26 Q HA 4.290 -26 Q HB2 2.090 -26 Q HB3 2.090 -26 Q HG2 2.620 -26 Q HG3 2.620 -26 Q HE21 7.200 -26 Q HE22 6.920 -26 Q C 177.690 -26 Q CA 57.540 -26 Q CB 28.600 -26 Q CG 32.720 -26 Q N 116.300 -26 Q NE2 112.380 -27 Y H 8.140 -27 Y HA 4.850 -27 Y HB2 3.160 -27 Y HB3 2.670 -27 Y C 177.390 -27 Y CA 59.270 -27 Y CB 40.150 -27 Y N 114.520 -28 L H 8.880 -28 L HA 4.630 -28 L HB2 2.060 -28 L HB3 1.680 -28 L HG 1.850 -28 L HD1 0.670 -28 L HD2 0.520 -28 L C 178.210 -28 L CA 55.820 -28 L CG 27.320 -28 L CD1 25.140 -28 L CD2 21.330 -28 L N 117.490 -29 G H 8.240 -29 G HA2 4.300 -29 G HA3 4.300 -29 G C 174.380 -29 G CA 45.430 -29 G N 106.510 -30 D H 8.450 -30 D HA 4.600 -30 D HB2 2.830 -30 D HB3 2.830 -30 D C 177.000 -30 D CA 55.790 -30 D CB 41.580 -30 D N 116.860 -31 E H 9.260 -31 E HA 4.350 -31 E HB2 2.060 -31 E HB3 2.060 -31 E HG2 2.240 -31 E HG3 2.240 -31 E C 175.770 -31 E CA 57.670 -31 E CB 29.690 -31 E CG 35.880 -31 E N 118.930 -32 W H 8.010 -32 W HA 5.140 -32 W HB2 3.110 -32 W HB3 2.990 -32 W HE1 10.250 -32 W C 175.970 -32 W CA 56.110 -32 W CB 30.720 -32 W N 119.440 -32 W NE1 129.260 -33 K H 9.640 -33 K HA 4.670 -33 K HB2 1.850 -33 K HB3 1.850 -33 K HG2 1.440 -33 K HG3 1.440 -33 K HD2 1.740 -33 K HD3 1.740 -33 K HE2 2.970 -33 K HE3 2.970 -33 K C 174.660 -33 K CA 54.650 -33 K CB 33.250 -33 K CG 24.610 -33 K CD 28.420 -33 K CE 42.070 -33 K N 124.120 -34 V H 8.310 -34 V HA 4.740 -34 V HB 1.990 -34 V HG1 1.300 -34 V HG2 0.970 -34 V C 174.710 -34 V CA 60.590 -34 V CB 32.960 -34 V CG1 22.840 -34 V CG2 20.200 -34 V N 123.510 -35 Y H 8.780 -35 Y HA 5.200 -35 Y HB2 3.260 -35 Y HB3 2.490 -35 Y C 175.120 -35 Y CA 55.810 -35 Y CB 44.090 -35 Y N 124.280 -36 S H 9.490 -36 S HA 6.050 -36 S HB2 4.140 -36 S HB3 3.830 -36 S C 173.060 -36 S CA 57.440 -36 S CB 68.580 -36 S N 115.500 -37 A H 9.050 -37 A HA 4.700 -37 A HB 1.220 -37 A C 174.130 -37 A CA 51.490 -37 A N 122.110 -38 G H 8.440 -38 G HA2 5.190 -38 G HA3 3.300 -38 G C 174.170 -38 G CA 43.050 -38 G N 103.240 -39 I H 7.480 -39 I HA 3.840 -39 I HB 2.290 -39 I HG12 1.700 -39 I HG13 1.360 -39 I HG2 1.070 -39 I HD1 0.870 -39 I C 177.300 -39 I CA 64.050 -39 I CB 37.410 -39 I CG1 28.580 -39 I CG2 17.190 -39 I CD1 12.500 -39 I N 119.270 -40 E H 7.950 -40 E HA 4.350 -40 E HB2 1.830 -40 E HB3 1.830 -40 E HG2 2.360 -40 E HG3 2.250 -40 E C 173.120 -40 E CA 53.860 -40 E CB 33.480 -40 E CG 36.220 -40 E N 114.530 -41 A H 8.010 -41 A HA 4.590 -41 A HB 1.090 -41 A C 177.350 -41 A CA 51.050 -41 A CB 19.420 -41 A N 119.450 -42 H H 9.120 -42 H HA 4.840 -42 H HB2 3.550 -42 H HB3 2.920 -42 H C 175.480 -42 H CA 55.140 -42 H N 119.730 -43 G H 7.890 -43 G HA2 4.750 -43 G HA3 3.850 -43 G C 174.230 -43 G CA 43.940 -43 G N 107.030 -44 L H 9.100 -44 L HA 4.160 -44 L HB2 1.610 -44 L HB3 1.340 -44 L HG 1.490 -44 L HD1 0.850 -44 L HD2 0.740 -44 L CA 56.040 -44 L CB 42.460 -44 L CG 27.470 -44 L CD1 24.540 -44 L CD2 24.250 -44 L N 122.350 -45 N H 8.180 -45 N HA 5.170 -45 N HB2 2.950 -45 N HB3 2.860 -45 N HD21 8.740 -45 N HD22 7.890 -45 N CA 51.490 -45 N CB 41.270 -45 N ND2 116.900 -46 P HA 4.330 -46 P HB2 2.440 -46 P HB3 2.020 -46 P HG2 2.160 -46 P HG3 2.100 -46 P HD2 4.140 -46 P HD3 3.920 -46 P C 179.500 -46 P CA 65.020 -46 P CB 31.760 -46 P CG 27.110 -46 P CD 51.060 -47 N H 8.640 -47 N HA 4.570 -47 N HB2 2.140 -47 N HB3 1.330 -47 N HD21 7.280 -47 N HD22 6.950 -47 N C 177.600 -47 N CA 55.520 -47 N CB 36.820 -47 N N 117.180 -47 N ND2 114.210 -48 A H 7.950 -48 A HA 4.310 -48 A HB 1.870 -48 A C 178.870 -48 A CA 55.220 -48 A CB 18.410 -48 A N 123.440 -49 V H 7.650 -49 V HA 3.420 -49 V HB 2.270 -49 V HG1 1.020 -49 V HG2 0.970 -49 V C 179.650 -49 V CA 65.960 -49 V CB 31.470 -49 V CG1 22.270 -49 V CG2 21.370 -49 V N 117.630 -50 K H 8.210 -50 K HA 4.090 -50 K HB2 1.990 -50 K HB3 1.990 -50 K HG2 1.550 -50 K HG3 1.370 -50 K HD2 1.190 -50 K HD3 1.190 -50 K HE2 3.410 -50 K HE3 3.410 -50 K C 178.810 -50 K CA 59.970 -50 K CB 33.250 -50 K CG 25.020 -50 K CD 29.370 -50 K CE 41.130 -50 K N 121.580 -51 A H 8.770 -51 A HA 4.310 -51 A HB 1.480 -51 A C 180.650 -51 A CA 55.520 -51 A CB 17.220 -51 A N 121.220 -52 M H 7.970 -52 M HA 4.570 -52 M HB2 2.110 -52 M HB3 1.880 -52 M HG2 2.810 -52 M HG3 2.810 -52 M C 178.430 -52 M CA 55.250 -52 M CB 28.810 -52 M CG 32.580 -52 M N 115.470 -53 K H 8.140 -53 K HA 3.920 -53 K HB2 2.070 -53 K HB3 2.020 -53 K HG2 1.590 -53 K HG3 1.490 -53 K HD2 1.690 -53 K HD3 1.690 -53 K HE2 2.960 -53 K HE3 2.960 -53 K C 180.350 -53 K CA 59.370 -53 K CB 32.060 -53 K CG 24.990 -53 K CD 28.800 -53 K CE 41.630 -53 K N 122.680 -54 E H 7.680 -54 E HA 4.250 -54 E HB2 2.340 -54 E HB3 2.340 -54 E HG2 2.710 -54 E HG3 2.510 -54 E C 177.910 -54 E CA 59.080 -54 E CB 30.280 -54 E CG 37.320 -54 E N 117.790 -55 V H 7.230 -55 V HA 4.770 -55 V HB 2.700 -55 V HG1 1.070 -55 V HG2 0.740 -55 V C 175.420 -55 V CA 59.980 -55 V CG1 21.070 -55 V CG2 19.850 -55 V N 107.760 -56 G H 7.830 -56 G HA2 4.150 -56 G HA3 3.780 -56 G C 174.160 -56 G CA 45.720 -56 G N 107.770 -57 I H 7.790 -57 I HA 4.070 -57 I HB 0.990 -57 I HG12 1.100 -57 I HG13 0.580 -57 I HG2 0.410 -57 I HD1 -0.030 -57 I C 173.640 -57 I CA 60.450 -57 I CB 40.080 -57 I CG1 27.390 -57 I CG2 16.460 -57 I CD1 13.640 -57 I N 121.110 -58 D H 8.910 -58 D HA 4.670 -58 D HB2 2.990 -58 D HB3 2.570 -58 D C 176.970 -58 D CA 52.250 -58 D CB 40.670 -58 D N 127.210 -59 I H 8.520 -59 I HA 4.570 -59 I HB 2.340 -59 I HG12 1.210 -59 I HG13 1.090 -59 I HG2 0.760 -59 I HD1 0.620 -59 I C 176.450 -59 I CA 61.190 -59 I CB 37.850 -59 I CG1 27.610 -59 I CG2 18.110 -59 I CD1 14.180 -59 I N 119.090 -60 S H 8.590 -60 S HA 3.890 -60 S HB2 3.990 -60 S HB3 3.990 -60 S C 174.110 -60 S CA 62.020 -60 S CB 63.420 -60 S N 116.370 -61 N H 8.330 -61 N HA 4.970 -61 N HB2 2.890 -61 N HB3 2.690 -61 N HD21 7.520 -61 N HD22 6.860 -61 N C 175.880 -61 N CA 52.530 -61 N CB 38.830 -61 N N 117.580 -61 N ND2 114.160 -62 Q H 7.630 -62 Q HA 4.340 -62 Q HB2 2.170 -62 Q HB3 2.170 -62 Q HG2 2.440 -62 Q HG3 2.310 -62 Q HE21 8.450 -62 Q HE22 6.610 -62 Q C 174.890 -62 Q CA 56.670 -62 Q CB 28.020 -62 Q CG 36.830 -62 Q N 121.460 -62 Q NE2 110.830 -63 T H 8.760 -63 T HA 4.390 -63 T HB 4.440 -63 T HG2 1.260 -63 T C 174.880 -63 T CA 60.250 -63 T CB 69.370 -63 T CG2 22.110 -63 T N 110.220 -64 S H 8.760 -64 S HA 4.910 -64 S HB2 4.010 -64 S HB3 3.450 -64 S C 173.320 -64 S CA 56.250 -64 S CB 64.440 -64 S N 117.710 -65 D H 10.450 -65 D HA 5.150 -65 D HB2 2.930 -65 D HB3 2.780 -65 D C 175.010 -65 D CA 54.330 -65 D CB 46.620 -65 D N 130.550 -66 I H 7.990 -66 I HA 5.140 -66 I HB 2.000 -66 I HG12 1.490 -66 I HG13 1.230 -66 I HG2 1.030 -66 I HD1 0.990 -66 I C 177.250 -66 I CA 59.410 -66 I CB 39.480 -66 I CG1 26.580 -66 I CG2 18.750 -66 I CD1 13.660 -66 I N 115.890 -67 I H 7.630 -67 I HA 3.420 -67 I HB 1.610 -67 I HG12 1.520 -67 I HG13 0.760 -67 I HG2 0.800 -67 I HD1 0.800 -67 I C 174.200 -67 I CA 63.860 -67 I CB 38.540 -67 I CG1 28.640 -67 I CG2 17.220 -67 I CD1 14.270 -67 I N 122.580 -68 D H 8.190 -68 D HA 4.930 -68 D HB2 2.870 -68 D HB3 2.620 -68 D C 176.930 -68 D CA 52.250 -68 D CB 43.350 -68 D N 128.300 -69 S H 9.170 -69 S HA 4.040 -69 S HB2 3.940 -69 S HB3 3.940 -69 S C 175.250 -69 S CA 61.940 -69 S CB 62.740 -69 S N 122.510 -70 D H 8.460 -70 D HA 4.510 -70 D HB2 2.790 -70 D HB3 2.570 -70 D C 178.460 -70 D CA 57.380 -70 D CB 40.370 -70 D N 120.880 -71 I H 7.400 -71 I HA 3.450 -71 I HB 1.370 -71 I HG12 1.190 -71 I HG13 0.490 -71 I HG2 -0.370 -71 I HD1 0.190 -71 I C 177.730 -71 I CA 64.490 -71 I CB 36.820 -71 I CG1 27.650 -71 I CG2 16.040 -71 I CD1 11.290 -71 I N 120.000 -72 L H 7.940 -72 L HA 3.790 -72 L HB2 1.850 -72 L HB3 1.530 -72 L HG 0.860 -72 L HD1 1.580 -72 L HD2 1.580 -72 L C 176.610 -72 L CA 58.790 -72 L CB 43.350 -72 L CG 26.120 -72 L CD1 25.640 -72 L CD2 25.640 -72 L N 118.160 -73 N H 7.740 -73 N HA 4.450 -73 N HB2 2.850 -73 N HB3 2.850 -73 N HD21 7.590 -73 N HD22 6.820 -73 N C 175.960 -73 N CA 54.930 -73 N CB 38.890 -73 N N 108.780 -73 N ND2 112.010 -74 N H 7.470 -74 N HA 4.960 -74 N HB2 2.870 -74 N HB3 2.540 -74 N HD21 7.870 -74 N HD22 6.950 -74 N C 173.480 -74 N CA 52.820 -74 N CB 40.620 -74 N N 115.510 -74 N ND2 115.810 -75 A H 7.350 -75 A HA 4.070 -75 A HB 1.370 -75 A C 175.630 -75 A CA 52.840 -75 A CB 18.770 -75 A N 123.480 -76 D H 8.790 -76 D HA 4.870 -76 D HB2 2.950 -76 D HB3 2.790 -76 D C 177.040 -76 D CA 56.990 -76 D CB 42.430 -76 D N 119.430 -77 L H 7.980 -77 L HA 4.990 -77 L HB2 1.610 -77 L HB3 1.610 -77 L HG 1.150 -77 L HD1 0.820 -77 L HD2 0.610 -77 L C 173.560 -77 L CA 54.630 -77 L CB 45.730 -77 L CG 27.310 -77 L CD1 26.710 -77 L CD2 23.470 -77 L N 120.180 -78 V H 8.850 -78 V HA 4.860 -78 V HB 1.810 -78 V HG1 1.010 -78 V HG2 0.820 -78 V C 173.800 -78 V CA 60.230 -78 V CB 33.840 -78 V CG1 23.160 -78 V CG2 21.080 -78 V N 126.100 -79 V H 8.450 -79 V HA 4.710 -79 V HB 1.360 -79 V HG1 -0.260 -79 V HG2 -0.280 -79 V C 176.500 -79 V CA 59.390 -79 V CB 33.570 -79 V CG1 19.140 -79 V CG2 19.140 -79 V N 127.360 -80 T H 8.730 -80 T HA 5.340 -80 T HB 4.470 -80 T HG2 1.140 -80 T C 176.680 -80 T CA 59.950 -80 T CB 69.770 -80 T CG2 22.270 -80 T N 115.820 -81 L H 7.800 -81 L HA 5.570 -81 L HB2 2.270 -81 L HB3 2.270 -81 L HG 1.940 -81 L HD1 1.390 -81 L HD2 0.850 -81 L CA 54.990 -81 L CB 44.790 -81 L CG 27.530 -81 L CD1 27.530 -81 L CD2 23.970 -81 L N 117.800 -82 C H 7.820 -82 C HA 4.960 -82 C HB2 3.690 -82 C HB3 3.500 -85 A H 8.140 -85 A HA 4.140 -85 A HB 1.550 -85 A C 178.160 -85 A CA 54.680 -85 A CB 18.580 -85 A N 123.210 -86 A H 8.370 -86 A HA 4.150 -86 A HB 1.410 -86 A C 179.190 -86 A CA 54.330 -86 A CB 18.110 -86 A N 119.350 -87 D H 8.000 -87 D HA 4.490 -87 D HB2 2.860 -87 D HB3 2.730 -87 D C 177.230 -87 D CA 56.110 -87 D CB 41.210 -87 D N 116.720 -88 K H 7.530 -88 K HA 4.410 -88 K HB2 1.990 -88 K HB3 1.660 -88 K HG2 1.590 -88 K HG3 1.470 -88 K HD2 1.980 -88 K HD3 1.980 -88 K HE2 3.050 -88 K HE3 3.050 -88 K CA 55.520 -88 K CB 33.840 -88 K CG 25.370 -88 K CD 28.840 -88 K CE 41.810 -88 K N 117.160 -89 C H 7.960 -89 C HA 4.610 -89 C HB2 2.910 -89 C HB3 2.780 -89 C CA 57.780 -89 C CB 27.020 -90 P HA 4.460 -90 P HB2 2.320 -90 P HB3 1.790 -90 P C 175.270 -90 P CA 62.940 -90 P CB 32.060 -90 P CG 26.920 -90 P CD 50.830 -91 M H 8.430 -91 M HA 4.400 -91 M HB2 2.040 -91 M HB3 2.040 -91 M HG2 2.680 -91 M HG3 2.630 -91 M CA 55.510 -91 M CB 32.060 -91 M CG 32.060 -91 M N 120.360 -92 T H 8.020 -92 T HA 4.730 -92 T HB 4.130 -92 T HG2 1.070 -92 T CG2 22.860 -94 P HA 4.360 -94 P HB2 2.450 -94 P HB3 2.100 -94 P C 176.620 -94 P CA 64.470 -94 P CB 31.590 -94 P CG 27.150 -94 P CD 50.180 -95 H H 7.610 -95 H HA 4.640 -95 H HB2 3.450 -95 H HB3 3.010 -95 H C 174.930 -95 H CA 57.010 -95 H CB 29.690 -95 H N 111.130 -96 V H 7.190 -96 V HA 3.910 -96 V HB 1.850 -96 V HG1 0.860 -96 V HG2 0.710 -96 V C 175.820 -96 V CA 62.340 -96 V CB 32.610 -96 V CG1 20.740 -96 V CG2 20.740 -96 V N 122.760 -97 K H 8.200 -97 K HA 4.280 -97 K HB2 2.080 -97 K HB3 2.080 -97 K HG2 1.520 -97 K HG3 1.520 -97 K HD2 1.920 -97 K HD3 1.920 -97 K HE2 3.200 -97 K HE3 3.200 -97 K C 174.370 -97 K CA 57.000 -97 K CB 32.360 -97 K CG 25.530 -97 K CD 29.090 -97 K CE 41.980 -97 K N 130.290 -98 R H 8.420 -98 R HA 5.430 -98 R HB2 1.660 -98 R HB3 1.660 -98 R HG2 1.380 -98 R HG3 1.380 -98 R HD2 3.100 -98 R HD3 3.100 -98 R C 175.860 -98 R CA 53.740 -98 R CB 32.950 -98 R CG 27.020 -98 R CD 42.940 -98 R N 124.070 -99 E H 8.650 -99 E HA 4.590 -99 E HB2 1.830 -99 E HB3 1.220 -99 E HG2 2.160 -99 E HG3 2.160 -99 E C 173.870 -99 E CA 54.320 -99 E CB 33.840 -99 E CG 35.790 -99 E N 123.430 -100 H H 8.880 -100 H HA 5.210 -100 H HB2 3.110 -100 H HB3 2.830 -100 H C 173.900 -100 H CA 55.040 -100 H CB 31.770 -100 H N 121.120 -101 W H 8.400 -101 W HA 5.020 -101 W HB2 3.420 -101 W HB3 3.040 -101 W HE1 10.430 -101 W C 172.930 -101 W CA 51.970 -101 W N 129.590 -101 W NE1 129.900 -102 G H 7.710 -102 G HA2 3.720 -102 G HA3 3.250 -102 G C 172.830 -102 G CA 46.320 -102 G N 104.980 -103 F H 7.910 -103 F HA 4.980 -103 F HB2 3.360 -103 F HB3 2.560 -103 F C 175.640 -103 F CA 57.310 -103 F CB 43.650 -103 F N 120.040 -104 D H 9.480 -104 D HA 4.550 -104 D HB2 2.880 -104 D HB3 2.570 -104 D CA 54.690 -104 D CB 43.180 -104 D N 125.320 -105 D H 8.840 -105 D HA 4.610 -105 D HB2 2.680 -105 D HB3 2.680 -105 D CA 51.030 -105 D CB 41.860 -106 P HA 3.910 -106 P HB2 1.250 -106 P HB3 0.430 -106 P HG2 1.560 -106 P HG3 1.410 -106 P HD2 4.750 -106 P HD3 3.970 -106 P C 176.580 -106 P CA 63.570 -106 P CB 30.280 -106 P CG 27.360 -106 P CD 49.330 -107 A H 8.120 -107 A HA 4.320 -107 A HB 1.640 -107 A C 178.440 -107 A CA 53.730 -107 A CB 18.710 -107 A N 119.400 -108 R H 7.070 -108 R HA 4.410 -108 R HB2 2.140 -108 R HB3 1.690 -108 R HG2 1.620 -108 R HG3 1.620 -108 R HD2 3.280 -108 R HD3 3.280 -108 R C 175.730 -108 R CA 54.690 -108 R CB 30.510 -108 R CG 27.110 -108 R CD 43.030 -108 R N 114.760 -109 A H 6.790 -109 A HA 3.760 -109 A HB 0.880 -109 A C 176.660 -109 A CA 52.860 -109 A CB 18.520 -109 A N 122.570 -110 Q H 8.420 -110 Q HA 4.620 -110 Q HB2 2.230 -110 Q HB3 1.940 -110 Q HG2 2.430 -110 Q HG3 2.430 -110 Q HE21 7.470 -110 Q HE22 6.920 -110 Q C 174.680 -110 Q CA 54.030 -110 Q CG 33.350 -110 Q N 119.930 -110 Q NE2 113.890 -111 G H 8.320 -111 G HA2 4.830 -111 G HA3 3.890 -111 G C 174.450 -111 G CA 43.940 -111 G N 107.370 -112 T H 8.960 -112 T HA 4.490 -112 T HB 4.920 -112 T HG2 1.460 -112 T C 175.470 -112 T CA 61.160 -112 T CB 70.950 -112 T CG2 21.970 -112 T N 111.350 -113 E H 9.190 -113 E HA 4.050 -113 E HB2 2.140 -113 E HB3 2.140 -113 E HG2 2.480 -113 E HG3 2.480 -113 E C 179.670 -113 E CA 60.270 -113 E CB 28.750 -113 E CG 36.260 -113 E N 119.780 -114 E H 8.950 -114 E HA 4.300 -114 E HB2 2.210 -114 E HB3 2.120 -114 E HG2 2.580 -114 E HG3 2.430 -114 E C 179.860 -114 E CA 60.540 -114 E CB 29.090 -114 E CG 37.110 -114 E N 118.600 -115 E H 7.960 -115 E HA 4.190 -115 E HB2 2.510 -115 E HB3 2.180 -115 E HG2 2.450 -115 E HG3 2.450 -115 E C 180.560 -115 E CA 59.380 -115 E CB 29.660 -115 E CG 37.670 -115 E N 122.390 -116 K H 8.860 -116 K HA 3.990 -116 K HB2 2.060 -116 K HB3 1.980 -116 K HG2 1.720 -116 K HG3 1.480 -116 K HD2 1.040 -116 K HD3 1.040 -116 K HE2 3.100 -116 K HE3 2.990 -116 K C 179.000 -116 K CA 60.530 -116 K CB 32.260 -116 K CG 25.380 -116 K CD 29.980 -116 K CE 41.270 -116 K N 121.040 -117 W H 8.430 -117 W HA 5.040 -117 W HB2 3.580 -117 W HB3 3.400 -117 W HE1 10.240 -117 W C 177.500 -117 W CA 59.080 -117 W CB 29.980 -117 W N 120.350 -117 W NE1 130.350 -118 A H 8.050 -118 A HA 4.410 -118 A HB 1.600 -118 A C 180.390 -118 A CA 54.380 -118 A CB 17.520 -118 A N 119.490 -119 F H 7.960 -119 F HA 4.330 -119 F HB2 3.570 -119 F HB3 3.230 -119 F C 178.780 -119 F CA 60.290 -119 F CB 39.430 -119 F N 121.580 -120 F H 8.190 -120 F HA 3.660 -120 F HB2 3.300 -120 F HB3 2.400 -120 F C 178.470 -120 F CA 64.130 -120 F CB 40.080 -120 F N 118.640 -121 Q H 7.940 -121 Q HA 3.310 -121 Q HB2 2.110 -121 Q HB3 1.830 -121 Q HG2 1.410 -121 Q HG3 1.270 -121 Q HE21 8.980 -121 Q HE22 6.720 -121 Q C 176.560 -121 Q CA 59.760 -121 Q CB 29.980 -121 Q CG 34.080 -121 Q N 115.200 -121 Q NE2 117.110 -122 R H 8.120 -122 R HA 4.030 -122 R HB2 1.900 -122 R HB3 1.900 -122 R HG2 1.640 -122 R HG3 1.400 -122 R HD2 2.990 -122 R HD3 2.990 -122 R C 178.990 -122 R CA 59.680 -122 R CB 29.620 -122 R CG 26.790 -122 R CD 43.110 -122 R N 118.340 -123 V H 8.200 -123 V HA 3.760 -123 V HB 1.870 -123 V HG1 1.060 -123 V HG2 1.060 -123 V C 177.490 -123 V CA 67.090 -123 V CB 32.060 -123 V CG1 23.750 -123 V CG2 21.670 -123 V N 118.890 -124 R H 8.240 -124 R HA 4.100 -124 R HB2 2.530 -124 R HB3 1.910 -124 R HG2 1.690 -124 R HG3 1.690 -124 R HD2 3.380 -124 R HD3 3.380 -124 R C 179.660 -124 R CA 59.980 -124 R CB 29.980 -124 R CG 26.210 -124 R CD 44.210 -124 R N 118.710 -125 D H 9.400 -125 D HA 4.590 -125 D HB2 2.910 -125 D HB3 2.680 -125 D C 178.500 -125 D CA 57.320 -125 D CB 39.420 -125 D N 121.410 -126 E H 8.770 -126 E HA 4.060 -126 E HB2 2.490 -126 E HB3 2.310 -126 E HG2 2.720 -126 E HG3 2.720 -126 E C 180.510 -126 E CA 59.660 -126 E CB 30.280 -126 E CG 36.540 -126 E N 122.830 -127 I H 8.290 -127 I HA 3.100 -127 I HB 1.590 -127 I HG12 1.160 -127 I HG13 -0.850 -127 I HG2 0.640 -127 I HD1 0.650 -127 I C 177.430 -127 I CA 65.680 -127 I CG1 26.480 -127 I CG2 16.850 -127 I CD1 14.790 -127 I N 121.110 -128 G H 7.960 -128 G HA2 1.990 -128 G HA3 1.990 -128 G C 175.120 -128 G CA 46.020 -128 G N 107.540 -129 N H 8.180 -129 N HA 4.180 -129 N HB2 2.740 -129 N HB3 2.660 -129 N HD21 7.550 -129 N HD22 6.920 -129 N C 177.810 -129 N CA 55.770 -129 N CB 38.030 -129 N N 118.120 -129 N ND2 113.370 -130 R H 7.680 -130 R HA 4.170 -130 R HB2 1.840 -130 R HB3 1.760 -130 R HG2 1.990 -130 R HG3 1.990 -130 R HD2 3.080 -130 R HD3 3.080 -130 R C 178.820 -130 R CA 56.380 -130 R CB 29.070 -130 R CG 25.650 -130 R CD 41.590 -130 R N 120.840 -131 L H 8.140 -131 L HA 4.210 -131 L HB2 2.000 -131 L HB3 1.530 -131 L HG 1.250 -131 L HD1 0.760 -131 L HD2 0.090 -131 L C 177.980 -131 L CA 56.660 -131 L CB 41.570 -131 L CG 25.860 -131 L CD1 29.100 -131 L CD2 23.850 -131 L N 121.720 -132 K H 8.310 -132 K HA 3.050 -132 K HB2 1.630 -132 K HB3 1.260 -132 K HG2 1.030 -132 K HG3 0.930 -132 K HD2 1.510 -132 K HD3 1.420 -132 K HE2 2.700 -132 K HE3 2.700 -132 K C 178.330 -132 K CA 59.670 -132 K CB 31.770 -132 K CG 24.640 -132 K CD 29.550 -132 K CE 41.850 -132 K N 122.720 -133 E H 7.510 -133 E HA 4.100 -133 E HB2 2.080 -133 E HB3 2.000 -133 E HG2 2.290 -133 E HG3 2.000 -133 E C 180.060 -133 E CA 58.790 -133 E CB 29.690 -133 E CG 35.760 -133 E N 117.670 -134 F H 8.250 -134 F HA 4.630 -134 F HB2 3.210 -134 F HB3 3.210 -134 F C 178.370 -134 F CA 60.930 -134 F CB 39.730 -134 F N 122.700 -135 A H 8.890 -135 A HA 3.820 -135 A HB 1.510 -135 A C 179.270 -135 A CA 54.660 -135 A CB 18.610 -135 A N 122.600 -136 E H 8.040 -136 E HA 4.220 -136 E HB2 2.180 -136 E HB3 2.090 -136 E HG2 2.510 -136 E HG3 2.270 -136 E C 178.420 -136 E CA 58.490 -136 E CB 30.530 -136 E CG 36.530 -136 E N 114.660 -137 T H 8.200 -137 T HA 4.590 -137 T HB 4.320 -137 T HG2 1.340 -137 T C 175.960 -137 T CA 62.390 -137 T CG2 21.080 -137 T N 107.490 -138 G H 8.460 -138 G HA2 4.020 -138 G HA3 3.500 -138 G CA 45.470 -138 G N 112.450 -139 K H 7.810 -139 K HA 4.490 -139 K HB2 1.910 -139 K HB3 1.780 -139 K HG2 1.410 -139 K HG3 1.410 -139 K HD2 1.770 -139 K HD3 1.770 -139 K HE2 3.080 -139 K HE3 3.080 -139 K CG 24.650 -139 K CD 29.090 -139 K CE 41.860 - -S2 -5 0.903106869688 I -66 0.914578426913 I -73 0.855431016521 N -78 0.913241930824 V -90 0.669719288341 P - -pH -6.85 diff --git a/train_model/shifts/R057_bmr6122.tab b/train_model/shifts/R057_bmr6122.tab deleted file mode 100644 index 3288e4a..0000000 --- a/train_model/shifts/R057_bmr6122.tab +++ /dev/null @@ -1,1005 +0,0 @@ -DATA SEQUENCE LEQKKANIYKGKITRIEPSLEAAFVDYGAERHGFLPLKEIAREYFPANYSAHGRPNIKDVLREGQEVIVQIDKEERGNKGAALTTFISLAGS - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -34 L CA 55.610 -34 L CB 42.290 -34 L CD1 24.880 -34 L CD2 23.610 -34 L CG 27.130 -34 L HA 4.360 -34 L HB2 1.680 -34 L HB3 1.680 -34 L HD1 0.970 -34 L HD2 0.920 -34 L HG 1.660 -34 L H 8.320 -34 L N 122.880 -35 E CA 56.750 -35 E CB 30.270 -35 E CG 36.360 -35 E HA 4.300 -35 E HB2 2.080 -35 E HB3 2.010 -35 E HG2 2.300 -35 E HG3 2.300 -35 E H 8.370 -35 E N 121.440 -36 Q CA 56.100 -36 Q CB 29.460 -36 Q CG 33.900 -36 Q HA 4.360 -36 Q HB2 2.150 -36 Q HB3 2.040 -36 Q HE21 7.550 -36 Q HE22 6.900 -36 Q HG2 2.400 -36 Q HG3 2.400 -36 Q H 8.360 -36 Q N 121.460 -36 Q NE2 112.350 -37 K CA 56.260 -37 K CB 33.020 -37 K CD 29.270 -37 K CE 42.220 -37 K CG 24.850 -37 K HA 4.350 -37 K HE2 3.060 -37 K HE3 3.060 -37 K HG2 1.490 -37 K HG3 1.490 -37 K H 8.350 -37 K N 122.440 -38 K C 176.250 -38 K CA 56.420 -38 K CB 33.070 -38 K CD 29.160 -38 K CE 42.240 -38 K CG 24.840 -38 K HA 4.340 -38 K HB2 1.890 -38 K HB3 1.820 -38 K HD2 1.730 -38 K HD3 1.730 -38 K HE2 3.050 -38 K HE3 3.050 -38 K HG2 1.490 -38 K HG3 1.490 -38 K H 8.350 -38 K N 122.340 -39 A C 177.140 -39 A CA 52.330 -39 A CB 19.520 -39 A HA 4.370 -39 A HB 1.420 -39 A H 8.290 -39 A N 124.510 -40 N C 173.510 -40 N CA 53.210 -40 N CG 176.880 -40 N HA 4.630 -40 N HB2 2.710 -40 N HB3 2.830 -40 N HD21 7.500 -40 N HD22 7.050 -40 N H 8.290 -40 N N 117.910 -40 N ND2 112.150 -41 I C 174.920 -41 I CA 60.110 -41 I CB 40.400 -41 I CD1 14.210 -41 I CG1 27.450 -41 I CG2 18.270 -41 I HA 4.720 -41 I HB 1.540 -41 I HD1 0.810 -41 I HG12 0.890 -41 I HG13 1.500 -41 I HG2 0.780 -41 I H 7.380 -41 I N 118.180 -42 Y C 174.650 -42 Y CA 56.700 -42 Y CB 42.990 -42 Y CD1 133.560 -42 Y CE1 118.040 -42 Y HA 4.910 -42 Y HB2 2.430 -42 Y HB3 3.300 -42 Y HD1 7.090 -42 Y HE1 6.870 -42 Y H 9.220 -42 Y N 122.810 -43 K C 176.280 -43 K CA 56.060 -43 K CB 32.670 -43 K CD 29.360 -43 K CE 41.930 -43 K CG 25.230 -43 K HA 4.850 -43 K HB2 1.890 -43 K HB3 1.730 -43 K HD2 1.730 -43 K HD3 1.730 -43 K HE2 2.980 -43 K HE3 2.980 -43 K HG2 1.470 -43 K HG3 1.380 -43 K H 8.740 -43 K N 121.920 -44 G C 171.720 -44 G CA 44.160 -44 G HA2 5.010 -44 G HA3 3.160 -44 G H 9.050 -44 G N 111.530 -45 K C 176.270 -45 K CA 54.000 -45 K CB 36.100 -45 K CD 29.340 -45 K CE 42.120 -45 K CG 24.820 -45 K HA 5.260 -45 K HB2 1.660 -45 K HB3 1.660 -45 K HD2 1.710 -45 K HD3 1.710 -45 K HE2 3.020 -45 K HE3 3.020 -45 K HG2 1.370 -45 K HG3 1.310 -45 K H 8.110 -45 K N 118.600 -46 I CA 60.340 -46 I CB 35.840 -46 I CD1 12.150 -46 I CG1 27.280 -46 I CG2 18.410 -46 I HA 4.290 -46 I HB 2.390 -46 I HD1 0.540 -46 I HG12 1.530 -46 I HG13 1.330 -46 I HG2 0.780 -46 I H 8.820 -46 I N 123.380 -47 T CA 62.080 -47 T CB 68.750 -47 T CG2 23.610 -47 T HA 4.520 -47 T HB 4.220 -47 T HG2 1.020 -47 T H 9.220 -47 T N 123.150 -48 R C 174.020 -48 R CA 55.710 -48 R CB 33.720 -48 R CD 43.440 -48 R CG 27.530 -48 R HA 4.750 -48 R HB2 2.000 -48 R HB3 1.880 -48 R HD2 3.250 -48 R HD3 3.070 -48 R HE 7.380 -48 R HG2 1.670 -48 R HG3 1.590 -48 R H 7.400 -48 R N 119.710 -49 I C 174.590 -49 I CA 61.210 -49 I CB 39.250 -49 I CD1 14.020 -49 I CG1 28.470 -49 I CG2 19.330 -49 I HA 4.270 -49 I HB 1.820 -49 I HD1 0.690 -49 I HG12 1.460 -49 I HG13 0.820 -49 I HG2 0.710 -49 I H 9.370 -49 I N 126.250 -50 E CA 51.960 -50 E CB 31.150 -50 E CG 35.490 -50 E HA 5.340 -50 E HB2 2.210 -50 E HB3 1.870 -50 E HG2 2.350 -50 E HG3 2.350 -50 E H 8.830 -50 E N 127.370 -51 P CA 65.470 -51 P CB 32.290 -51 P CD 51.420 -51 P CG 28.010 -51 P HA 4.200 -51 P HB2 2.550 -51 P HB3 2.190 -51 P HD2 3.900 -51 P HD3 4.110 -51 P HG2 2.340 -51 P HG3 1.890 -51 P N 138.710 -52 S C 175.370 -52 S CA 61.460 -52 S CB 62.470 -52 S HA 4.370 -52 S HB2 4.050 -52 S HB3 4.050 -52 S N 113.360 -53 L C 175.810 -53 L CA 53.730 -53 L CB 43.670 -53 L CD1 25.560 -53 L CD2 22.300 -53 L CG 26.670 -53 L HA 4.650 -53 L HB2 1.710 -53 L HB3 1.860 -53 L HD1 1.110 -53 L HD2 0.970 -53 L HG 1.760 -53 L H 7.300 -53 L N 119.380 -54 E C 174.380 -54 E CA 56.970 -54 E CB 28.130 -54 E CG 36.680 -54 E HA 3.790 -54 E HB2 2.320 -54 E HB3 2.220 -54 E HG2 2.320 -54 E HG3 2.320 -54 E H 7.980 -54 E N 116.080 -55 A C 173.820 -55 A CA 51.230 -55 A CB 25.260 -55 A HA 4.650 -55 A HB 0.570 -55 A H 7.330 -55 A N 116.910 -56 A C 174.470 -56 A CA 48.850 -56 A CB 23.180 -56 A HA 5.000 -56 A HB 1.160 -56 A H 8.170 -56 A N 120.380 -57 F C 176.660 -57 F CA 56.770 -57 F CD1 131.210 -57 F CE1 131.140 -57 F HA 5.610 -57 F HB2 2.940 -57 F HB3 3.000 -57 F HD1 7.120 -57 F HE1 7.350 -57 F H 8.980 -57 F N 118.490 -58 V C 175.370 -58 V CA 60.460 -58 V CB 36.110 -58 V CG1 21.270 -58 V CG2 22.380 -58 V HA 4.660 -58 V HB 1.690 -58 V HG1 0.560 -58 V HG2 0.580 -58 V H 8.990 -58 V N 120.580 -59 D C 176.420 -59 D CA 52.710 -59 D CB 40.870 -59 D HA 5.080 -59 D HB2 2.140 -59 D HB3 2.770 -59 D H 8.980 -59 D N 127.130 -60 Y C 174.540 -60 Y CA 55.260 -60 Y CB 37.970 -60 Y CD1 133.890 -60 Y CE1 116.680 -60 Y HA 5.270 -60 Y HB2 3.130 -60 Y HB3 2.170 -60 Y HD1 6.570 -60 Y HE1 6.380 -60 Y H 9.020 -60 Y N 125.910 -61 G C 174.100 -61 G CA 45.310 -61 G HA2 4.210 -61 G HA3 3.680 -61 G H 8.250 -61 G N 109.630 -62 A C 177.260 -62 A CA 50.260 -62 A HA 4.480 -62 A HB 1.110 -62 A H 6.810 -62 A N 122.710 -63 E C 176.800 -63 E CA 59.230 -63 E CB 29.690 -63 E CG 36.540 -63 E HA 3.930 -63 E HB2 2.040 -63 E HB3 2.040 -63 E HG2 2.320 -63 E HG3 2.240 -63 E H 8.700 -63 E N 120.350 -64 R CA 53.870 -64 R CB 32.120 -64 R CD 43.110 -64 R CG 27.210 -64 R HA 4.530 -64 R HB2 1.620 -64 R HD2 3.080 -64 R HD3 2.990 -64 R HG2 1.580 -64 R H 7.680 -64 R N 114.550 -65 H C 177.310 -65 H CA 55.790 -65 H CB 31.830 -65 H CD2 116.770 -65 H CE1 138.940 -65 H HA 5.090 -65 H HB2 3.110 -65 H HB3 3.330 -65 H HD2 6.940 -65 H HE1 7.850 -65 H H 8.830 -65 H N 124.670 -65 H ND1 239.060 -65 H NE2 171.680 -66 G C 171.690 -66 G CA 44.490 -66 G HA2 5.140 -66 G HA3 3.620 -66 G H 9.800 -66 G N 107.970 -67 F C 172.410 -67 F CA 57.080 -67 F CB 42.260 -67 F CD1 131.530 -67 F CE1 131.100 -67 F CZ 131.500 -67 F HA 4.620 -67 F HB2 2.810 -67 F HB3 2.970 -67 F HD1 6.860 -67 F HE1 7.170 -67 F H 9.130 -67 F HZ 7.220 -67 F N 122.430 -68 L CA 50.230 -68 L CB 45.200 -68 L CD1 23.330 -68 L CD2 25.820 -68 L CG 26.430 -68 L HA 4.990 -68 L HB2 0.650 -68 L HB3 1.680 -68 L HD1 0.610 -68 L HD2 0.320 -68 L HG 1.200 -68 L H 8.890 -68 L N 129.210 -69 P C 177.530 -69 P CA 61.760 -69 P CB 33.050 -69 P CD 51.200 -69 P CG 27.450 -69 P HA 4.430 -69 P HB2 2.010 -69 P HB3 2.570 -69 P HD2 3.890 -69 P HD3 3.820 -69 P HG2 2.180 -69 P HG3 2.180 -69 P N 137.090 -70 L C 178.940 -70 L CA 58.050 -70 L CB 42.500 -70 L CD1 23.360 -70 L CD2 26.250 -70 L CG 26.840 -70 L HA 3.920 -70 L HB2 1.390 -70 L HB3 2.000 -70 L HD1 0.800 -70 L HD2 0.910 -70 L HG 1.630 -70 L H 8.470 -70 L N 122.990 -71 K C 176.790 -71 K CA 58.290 -71 K CB 32.100 -71 K CD 29.380 -71 K CE 42.260 -71 K CG 24.770 -71 K HA 4.310 -71 K HB2 2.080 -71 K HB3 1.880 -71 K HD2 1.840 -71 K HD3 1.790 -71 K HE2 3.100 -71 K HE3 3.100 -71 K HG2 1.550 -71 K HG3 1.550 -71 K H 8.750 -71 K N 115.360 -72 E C 175.780 -72 E CA 54.530 -72 E CB 28.990 -72 E CG 35.420 -72 E HA 4.970 -72 E HB2 3.140 -72 E HB3 1.940 -72 E HG2 2.930 -72 E HG3 2.200 -72 E H 7.890 -72 E N 115.240 -73 I C 173.600 -73 I CA 61.600 -73 I CB 37.480 -73 I CD1 14.010 -73 I CG1 27.210 -73 I CG2 18.030 -73 I HA 3.800 -73 I HB 2.110 -73 I HD1 0.590 -73 I HG12 1.850 -73 I HG13 0.510 -73 I HG2 0.830 -73 I H 7.680 -73 I N 122.620 -74 A CA 52.180 -74 A CB 19.200 -74 A HA 4.100 -74 A HB 1.150 -74 A H 7.840 -74 A N 131.210 -75 R C 178.610 -75 R CA 58.130 -75 R CB 29.520 -75 R CD 42.820 -75 R CG 26.960 -75 R HA 3.380 -75 R HB2 1.780 -75 R HB3 1.700 -75 R HD2 2.980 -75 R HD3 2.980 -75 R HG2 1.570 -75 R HG3 1.570 -75 R H 8.480 -75 R N 119.200 -76 E C 176.940 -76 E CA 59.030 -76 E CB 28.650 -76 E CG 36.240 -76 E HA 4.080 -76 E HB2 1.770 -76 E HB3 1.770 -76 E HG2 1.950 -76 E HG3 1.760 -76 E H 8.900 -76 E N 118.560 -77 Y C 175.440 -77 Y CA 59.630 -77 Y CB 38.000 -77 Y CD1 132.700 -77 Y CE1 117.980 -77 Y HA 4.360 -77 Y HB2 2.720 -77 Y HB3 3.070 -77 Y HD1 7.310 -77 Y HE1 7.010 -77 Y H 7.800 -77 Y N 116.290 -78 F CA 55.310 -78 F CB 36.890 -78 F CD1 130.660 -78 F CE1 131.020 -78 F CZ 129.160 -78 F HA 4.770 -78 F HB2 2.810 -78 F HB3 3.380 -78 F HD1 6.950 -78 F HE1 7.070 -78 F H 7.910 -78 F HZ 7.240 -78 F N 119.930 -79 P C 177.500 -79 P CA 62.890 -79 P CB 32.310 -79 P CD 50.440 -79 P CG 27.820 -79 P HA 4.570 -79 P HB2 2.070 -79 P HB3 2.520 -79 P HD2 3.400 -79 P HD3 4.170 -79 P HG2 2.200 -79 P HG3 2.200 -79 P N 134.730 -80 A C 178.590 -80 A CA 54.150 -80 A CB 18.530 -80 A HA 4.210 -80 A HB 1.470 -80 A H 8.740 -80 A N 124.980 -81 N C 175.050 -81 N CA 53.060 -81 N CB 37.670 -81 N CG 177.730 -81 N HA 4.660 -81 N HB2 2.890 -81 N HB3 2.970 -81 N HD21 7.610 -81 N HD22 6.900 -81 N H 8.530 -81 N N 113.660 -81 N ND2 112.620 -82 Y C 175.880 -82 Y CA 59.290 -82 Y CD1 132.900 -82 Y CE1 118.290 -82 Y HA 4.420 -82 Y HB2 3.030 -82 Y HB3 3.210 -82 Y HD1 7.090 -82 Y HE1 6.730 -82 Y H 7.760 -82 Y N 120.550 -83 S CA 57.720 -83 S CB 63.870 -83 S HA 4.330 -83 S HB2 3.670 -83 S HB3 3.760 -83 S H 8.030 -83 S N 121.220 -84 A C 177.350 -84 A CA 52.560 -84 A CB 19.000 -84 A HA 4.180 -84 A HB 1.280 -84 A H 7.670 -84 A N 125.950 -85 H C 175.590 -85 H CA 56.000 -85 H CB 30.240 -85 H HA 4.660 -85 H HB2 3.070 -85 H HB3 3.200 -85 H HD2 7.100 -85 H H 8.180 -85 H N 118.280 -86 G C 173.640 -86 G CA 44.970 -86 G HA2 4.030 -86 G HA3 3.920 -86 G H 8.210 -86 G N 109.710 -87 R CA 53.980 -87 R CB 30.350 -87 R HA 4.650 -87 R HB2 1.880 -87 R HB3 1.790 -87 R HD2 3.270 -87 R HD3 3.270 -87 R H 8.400 -87 R N 122.880 -88 P C 175.370 -88 P CA 62.900 -88 P CB 32.330 -88 P CD 50.520 -88 P CG 27.140 -88 P HA 4.540 -88 P HB2 2.210 -88 P HB3 1.740 -88 P HD2 3.860 -88 P HD3 3.670 -88 P HG2 2.000 -88 P HG3 2.000 -88 P N 138.010 -89 N C 177.050 -89 N CA 51.930 -89 N CB 40.400 -89 N CG 176.530 -89 N HA 4.970 -89 N HB2 2.830 -89 N HB3 3.000 -89 N HD21 7.720 -89 N HD22 6.820 -89 N H 8.300 -89 N N 118.920 -89 N ND2 112.920 -90 I C 175.160 -90 I CA 64.110 -90 I CB 38.600 -90 I CD1 14.450 -90 I CG1 28.830 -90 I CG2 16.580 -90 I HA 3.790 -90 I HB 1.710 -90 I HD1 0.580 -90 I HG12 1.260 -90 I HG13 1.070 -90 I HG2 0.880 -90 I H 9.560 -90 I N 126.410 -91 K C 176.960 -91 K CA 58.030 -91 K CB 32.080 -91 K CD 29.190 -91 K CE 42.080 -91 K CG 25.420 -91 K HA 4.170 -91 K HB2 1.830 -91 K HB3 1.830 -91 K HD2 1.730 -91 K HD3 1.730 -91 K HE2 3.050 -91 K HE3 3.050 -91 K HG2 1.530 -91 K HG3 1.450 -91 K H 8.290 -91 K N 119.950 -92 D C 176.720 -92 D CA 55.030 -92 D CB 41.910 -92 D HA 4.730 -92 D HB2 2.840 -92 D HB3 2.840 -92 D H 7.830 -92 D N 115.950 -93 V C 173.810 -93 V CA 63.000 -93 V CG1 20.960 -93 V CG2 20.230 -93 V HA 3.840 -93 V HB 1.630 -93 V HG1 0.110 -93 V HG2 0.360 -93 V H 7.180 -93 V N 114.280 -94 L C 175.390 -94 L CA 52.530 -94 L CB 47.000 -94 L CD1 26.540 -94 L CD2 22.390 -94 L CG 26.700 -94 L HA 5.120 -94 L HB2 1.380 -94 L HB3 1.180 -94 L HD1 0.550 -94 L HD2 0.620 -94 L HG 1.400 -94 L H 7.150 -94 L N 116.330 -95 R C 175.760 -95 R CA 53.840 -95 R CB 33.380 -95 R CD 43.310 -95 R CG 26.840 -95 R HA 4.580 -95 R HB2 1.830 -95 R HB3 1.700 -95 R HD2 3.230 -95 R HD3 3.230 -95 R HE 7.230 -95 R HG2 1.580 -95 R HG3 1.580 -95 R H 8.010 -95 R N 116.320 -96 E C 177.740 -96 E CA 59.090 -96 E CB 28.840 -96 E CG 37.110 -96 E HA 3.650 -96 E HB2 1.980 -96 E HB3 1.980 -96 E HG2 2.260 -96 E HG3 2.260 -96 E H 9.040 -96 E N 122.060 -97 G C 173.680 -97 G CA 45.060 -97 G HA2 4.450 -97 G HA3 3.600 -97 G H 9.230 -97 G N 112.970 -98 Q C 175.120 -98 Q CA 56.590 -98 Q CB 30.100 -98 Q CG 33.480 -98 Q HA 4.220 -98 Q HB2 2.290 -98 Q HB3 2.080 -98 Q HE21 7.550 -98 Q HE22 7.330 -98 Q HG2 2.480 -98 Q HG3 2.480 -98 Q H 7.710 -98 Q N 121.380 -98 Q NE2 108.200 -99 E C 176.490 -99 E CA 55.770 -99 E CB 31.530 -99 E CG 37.550 -99 E HA 5.230 -99 E HB2 2.050 -99 E HB3 2.100 -99 E HG2 2.430 -99 E HG3 2.140 -99 E H 8.670 -99 E N 124.360 -100 V C 173.450 -100 V CA 58.990 -100 V CB 35.570 -100 V CG1 21.200 -100 V CG2 19.050 -100 V HA 4.670 -100 V HB 1.430 -100 V HG1 0.320 -100 V HG2 0.380 -100 V H 8.610 -100 V N 116.140 -101 I C 176.500 -101 I CA 60.290 -101 I CB 36.930 -101 I CD1 11.880 -101 I CG1 27.400 -101 I CG2 17.880 -101 I HA 4.910 -101 I HB 1.910 -101 I HD1 0.890 -101 I HG12 1.270 -101 I HG13 1.640 -101 I HG2 0.840 -101 I H 7.290 -101 I N 123.230 -102 V C 173.750 -102 V CA 57.630 -102 V CB 36.500 -102 V CG1 22.820 -102 V CG2 17.720 -102 V HA 5.330 -102 V HB 1.950 -102 V HG1 0.550 -102 V HG2 0.590 -102 V H 9.060 -102 V N 116.970 -103 Q C 175.180 -103 Q CA 53.150 -103 Q CB 33.710 -103 Q CG 34.060 -103 Q HA 5.130 -103 Q HB2 1.960 -103 Q HB3 1.960 -103 Q HE21 7.330 -103 Q HE22 6.980 -103 Q HG2 2.200 -103 Q HG3 2.310 -103 Q H 8.650 -103 Q N 117.620 -103 Q NE2 111.570 -104 I CA 62.520 -104 I CB 37.720 -104 I CD1 12.510 -104 I CG1 27.730 -104 I CG2 17.430 -104 I HA 3.940 -104 I HB 1.950 -104 I HD1 0.790 -104 I HG12 0.980 -104 I HG13 1.530 -104 I HG2 0.850 -104 I H 8.630 -104 I N 122.550 -105 D C 176.070 -105 D CA 54.810 -105 D CB 43.030 -105 D HA 4.820 -105 D HB2 2.310 -105 D HB3 2.550 -105 D H 9.260 -105 D N 130.640 -106 K CA 55.610 -106 K CD 29.130 -106 K CE 42.260 -106 K CG 24.560 -106 K HA 4.540 -106 K HB2 1.830 -106 K HB3 1.920 -106 K HD2 1.730 -106 K HD3 1.730 -106 K HE2 3.050 -106 K HE3 3.050 -106 K HG2 1.480 -106 K HG3 1.480 -106 K H 7.830 -106 K N 116.820 -107 E C 176.440 -107 E CA 56.600 -107 E CB 30.430 -107 E CG 36.350 -107 E HA 4.240 -107 E HB2 2.160 -107 E HB3 2.020 -107 E HG2 2.360 -107 E HG3 2.360 -107 E H 8.630 -108 E CA 57.000 -108 E CB 30.740 -108 E CG 36.380 -108 E HA 4.110 -108 E HB2 2.020 -108 E HB3 2.080 -108 E HG2 2.340 -108 E HG3 2.340 -108 E H 8.690 -108 E N 121.830 -109 R C 176.690 -109 R CA 55.390 -109 R CD 43.430 -109 R CG 26.910 -109 R HA 4.540 -109 R HB2 1.890 -109 R HB3 1.800 -109 R HD2 3.250 -109 R HD3 3.250 -109 R HE 7.290 -109 R HG2 1.680 -109 R H 8.200 -109 R N 122.750 -110 G CA 46.540 -110 G HA2 3.980 -110 G HA3 3.860 -110 G H 8.820 -110 G N 112.490 -111 N C 175.330 -111 N CA 53.130 -111 N CB 38.200 -111 N CG 177.240 -111 N HA 4.690 -111 N HB2 2.870 -111 N HB3 2.870 -111 N HD21 7.540 -111 N HD22 6.880 -111 N ND2 111.930 -112 K C 176.870 -112 K CA 56.230 -112 K CB 33.730 -112 K CD 28.980 -112 K CE 42.160 -112 K CG 24.880 -112 K HA 4.440 -112 K HB2 1.980 -112 K HB3 1.910 -112 K HD2 1.640 -112 K HD3 1.640 -112 K HE2 2.940 -112 K HE3 2.940 -112 K HG2 1.480 -112 K HG3 1.480 -112 K H 8.060 -112 K N 119.280 -113 G C 173.260 -113 G CA 44.520 -113 G HA2 4.330 -113 G HA3 3.950 -113 G H 8.420 -113 G N 107.860 -114 A C 176.460 -114 A CA 52.680 -114 A CB 20.000 -114 A HA 4.270 -114 A HB 1.480 -114 A H 8.450 -114 A N 123.100 -115 A C 177.350 -115 A CA 51.660 -115 A CB 19.950 -115 A HA 4.950 -115 A HB 1.660 -115 A H 8.630 -115 A N 124.070 -116 L C 175.640 -116 L CA 52.980 -116 L CB 46.440 -116 L CD1 26.390 -116 L CD2 22.100 -116 L CG 26.240 -116 L HA 5.160 -116 L HB2 1.510 -116 L HB3 1.090 -116 L HD1 0.550 -116 L HD2 0.190 -116 L HG 1.520 -116 L H 8.950 -116 L N 122.300 -117 T C 173.050 -117 T CA 60.230 -117 T CB 69.210 -117 T CG2 19.800 -117 T HA 4.920 -117 T HB 4.160 -117 T HG2 1.150 -117 T H 8.440 -117 T N 111.280 -118 T C 175.280 -118 T CA 61.930 -118 T CB 70.250 -118 T CG2 21.930 -118 T HA 5.180 -118 T HB 4.480 -118 T HG2 0.970 -118 T H 7.950 -118 T N 113.320 -119 F C 174.900 -119 F CA 58.090 -119 F CB 36.940 -119 F CD1 131.650 -119 F HA 4.690 -119 F HB2 3.080 -119 F HB3 3.080 -119 F HD1 7.370 -119 F H 9.030 -119 F N 127.520 -120 I C 177.000 -120 I CA 60.000 -120 I CD1 11.850 -120 I CG1 26.840 -120 I CG2 18.150 -120 I HA 4.090 -120 I HB 1.920 -120 I HD1 0.710 -120 I HG12 1.340 -120 I HG13 1.410 -120 I HG2 0.860 -120 I H 7.670 -120 I N 121.500 -121 S CA 57.760 -121 S CB 63.890 -121 S HA 4.610 -121 S HB2 3.920 -121 S HB3 3.920 -121 S H 9.050 -121 S N 121.570 -122 L CD1 25.140 -122 L CD2 23.390 -122 L HA 4.470 -122 L HB2 1.640 -122 L HB3 1.640 -122 L HD1 0.940 -122 L HD2 0.870 -122 L H 8.440 -123 A HA 4.380 -123 A HB 1.440 -123 A H 8.270 -124 G HA2 4.020 -124 G HA3 4.020 -124 G H 8.400 -125 S HA 4.330 -125 S HB2 3.910 -125 S HB3 3.910 -125 S H 7.880 - -S2 -38 0.207220932285 K -59 0.814786227515 D -63 0.836816593831 E - -pH -6.50 diff --git a/train_model/shifts/R058_bmr6184.tab b/train_model/shifts/R058_bmr6184.tab deleted file mode 100644 index 903b922..0000000 --- a/train_model/shifts/R058_bmr6184.tab +++ /dev/null @@ -1,846 +0,0 @@ -DATA SEQUENCE AITRQIVLDTETTGMNQIGAHYEGHKIIEIGAVEVVNRRLTGNNFHVYLKDRLVDEAFGVHGIAEFLLDKPTFAEVADEFMDYIRGAELVIHNAAFDIGFMDYEFSLLKRDIPKTNTFCKVTDSLAVARKMFGKNSLDALCARYEIDNSKRTLHGALLDAQILAEVYLAMTGGA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -4 A CA 52.520 -4 A CB 18.900 -4 A C 177.250 -5 I N 121.260 -5 I H 8.200 -5 I CA 60.920 -5 I CB 38.500 -5 I CD1 13.190 -5 I HD1 0.830 -5 I C 176.600 -6 T N 119.920 -6 T H 8.480 -6 T CA 62.040 -6 T CB 69.890 -6 T C 173.440 -7 R N 125.600 -7 R H 8.190 -7 R CA 55.520 -7 R CB 32.070 -7 R C 174.190 -8 Q N 124.880 -8 Q H 9.260 -8 Q CA 54.130 -8 Q CB 31.620 -8 Q C 174.400 -9 I N 122.730 -9 I H 9.120 -9 I CA 58.100 -9 I CB 38.440 -9 I CD1 11.640 -9 I HD1 0.330 -9 I C 174.250 -10 V N 129.960 -10 V H 8.960 -10 V CA 61.290 -10 V CB 31.140 -10 V CG2 23.040 -10 V HG2 0.920 -10 V CG1 20.040 -10 V HG1 0.660 -10 V C 175.470 -11 L N 128.070 -11 L H 8.390 -11 L CA 54.750 -11 L CB 47.820 -11 L CD1 27.450 -11 L HD1 0.980 -11 L C 173.670 -12 D N 122.030 -12 D H 9.300 -12 D CA 53.750 -12 D CB 44.150 -12 D C 173.700 -13 T N 114.640 -13 T H 8.140 -13 T CA 60.420 -13 T CB 72.730 -13 T C 174.010 -14 E N 116.340 -14 E H 8.520 -14 E CA 53.850 -14 E C 177.640 -15 T N 111.820 -15 T H 9.010 -15 T CA 60.900 -15 T CB 73.610 -15 T C 174.090 -16 T N 107.700 -16 T H 8.890 -16 T CA 64.450 -16 T CB 69.700 -17 G H 7.570 -17 G CA 44.060 -18 M N 113.850 -18 M H 7.820 -18 M CA 54.990 -18 M CB 34.170 -18 M C 173.640 -19 N N 119.350 -19 N H 9.000 -19 N CA 52.300 -20 Q CA 57.070 -20 Q CB 29.090 -21 I N 117.330 -21 I H 7.490 -21 I CA 60.090 -21 I CB 39.380 -21 I CD1 13.190 -21 I HD1 0.830 -22 G H 8.170 -22 G C 176.070 -23 A N 124.670 -23 A H 8.250 -23 A CA 52.430 -23 A CB 16.900 -23 A C 181.130 -24 H N 121.540 -24 H H 8.220 -24 H CA 59.530 -25 Y C 174.760 -26 E N 120.640 -26 E H 5.540 -26 E CA 58.950 -26 E CB 29.110 -26 E C 177.450 -27 G N 111.880 -27 G H 8.090 -27 G CA 45.900 -27 G C 173.240 -28 H N 121.090 -28 H H 8.440 -28 H CA 57.340 -28 H CB 35.910 -28 H C 173.620 -29 K N 113.840 -29 K H 8.480 -29 K CA 52.910 -29 K CB 34.710 -29 K C 177.150 -30 I N 121.620 -30 I H 9.610 -30 I CA 63.290 -30 I CB 38.240 -30 I CD1 13.720 -30 I HD1 0.640 -30 I C 175.550 -31 I N 117.690 -31 I H 8.870 -31 I CA 61.060 -31 I CD1 15.140 -31 I HD1 0.350 -31 I C 174.570 -32 E N 123.250 -32 E H 7.510 -32 E CA 55.950 -32 E CB 33.070 -32 E C 174.570 -33 I N 124.220 -33 I H 8.480 -33 I CA 61.220 -33 I CB 41.770 -33 I CD1 12.650 -33 I HD1 0.060 -33 I C 174.400 -34 G N 114.780 -34 G H 9.150 -34 G CA 43.850 -34 G C 170.650 -35 A N 125.570 -35 A H 9.490 -35 A CA 51.020 -35 A CB 23.580 -35 A C 175.350 -36 V N 113.820 -36 V H 8.830 -36 V CA 58.610 -36 V CB 35.190 -36 V CG2 21.800 -36 V HG2 0.760 -36 V CG1 21.470 -36 V HG1 0.690 -36 V C 174.450 -37 E N 121.950 -37 E H 6.460 -37 E CA 56.190 -37 E CB 32.910 -37 E C 175.250 -38 V N 130.270 -38 V H 9.510 -38 V CA 61.080 -38 V CB 34.310 -38 V CG2 22.440 -38 V HG2 0.830 -38 V CG1 21.220 -38 V HG1 0.820 -38 V C 175.220 -39 V N 125.690 -39 V H 8.850 -39 V CA 61.530 -39 V CB 34.780 -39 V CG2 22.560 -39 V HG2 0.960 -39 V CG1 21.810 -39 V HG1 0.930 -39 V C 176.970 -40 N N 128.630 -40 N H 9.380 -40 N CA 54.480 -40 N CB 36.620 -40 N C 174.270 -41 R N 106.530 -41 R H 8.830 -41 R CA 58.480 -41 R CB 26.170 -41 R C 173.180 -42 R N 117.430 -42 R H 7.600 -42 R CA 54.420 -42 R C 175.180 -43 L N 125.390 -43 L H 8.670 -43 L CA 56.130 -43 L CB 40.280 -43 L CD1 25.900 -43 L HD1 0.930 -43 L C 178.690 -44 T N 114.910 -44 T H 7.790 -44 T CA 62.720 -44 T CB 69.900 -44 T C 177.140 -45 G N 111.710 -45 G H 9.850 -45 G CA 45.100 -46 N N 120.010 -46 N H 7.950 -46 N CA 52.440 -46 N CB 36.390 -46 N C 173.240 -47 N N 123.690 -47 N H 7.640 -47 N CA 52.480 -47 N CB 41.390 -47 N C 173.850 -48 F N 121.900 -48 F H 9.070 -48 F CA 57.840 -48 F CB 43.810 -49 H N 127.210 -49 H H 7.500 -49 H CA 53.650 -49 H CB 35.850 -49 H C 172.650 -50 V N 120.310 -50 V H 8.460 -50 V CA 60.330 -50 V CB 35.960 -50 V CG2 22.770 -50 V HG2 0.580 -50 V CG1 20.600 -50 V HG1 0.680 -51 Y H 7.930 -52 L H 8.230 -52 L CD1 25.470 -52 L HD1 0.570 -52 L CD2 26.720 -52 L HD2 0.660 -52 L C 174.350 -53 K N 120.870 -53 K H 8.190 -53 K CA 53.710 -53 K CB 33.790 -55 D C 174.300 -56 R N 111.030 -56 R H 7.140 -56 R CA 54.730 -56 R CB 29.790 -57 L H 8.620 -57 L CA 54.590 -57 L CB 41.490 -57 L CD1 22.370 -57 L HD1 0.850 -57 L CD2 26.360 -57 L HD2 0.730 -57 L C 178.470 -58 V N 125.560 -58 V H 10.660 -58 V CA 63.740 -58 V CB 33.940 -58 V CG2 22.890 -58 V HG2 1.180 -58 V CG1 22.160 -58 V HG1 1.300 -58 V C 175.950 -59 D N 128.890 -59 D H 9.220 -59 D CA 53.390 -59 D CB 42.600 -61 E N 118.200 -61 E H 9.110 -61 E CA 59.340 -61 E C 179.180 -62 A N 124.060 -62 A H 7.460 -62 A CA 54.570 -62 A CB 18.300 -62 A C 179.640 -63 F N 118.850 -63 F H 7.960 -64 G N 105.830 -64 G H 7.680 -64 G CA 46.550 -64 G C 173.090 -65 V N 119.090 -65 V H 7.040 -65 V CA 64.650 -65 V CB 32.500 -65 V CG1 21.600 -65 V HG1 0.910 -65 V C 177.050 -66 H N 113.400 -66 H H 7.160 -66 H CA 55.430 -66 H CB 31.640 -67 G H 8.370 -68 I H 10.520 -68 I CA 62.470 -68 I CB 36.620 -68 I CD1 14.290 -68 I HD1 0.510 -68 I C 173.150 -69 A N 125.500 -69 A H 7.730 -69 A CA 51.220 -69 A CB 23.340 -71 E CA 62.080 -71 E CB 28.710 -71 E C 177.790 -72 F N 114.740 -72 F H 6.840 -72 F CA 59.110 -72 F CB 39.600 -73 L N 116.180 -73 L H 7.210 -73 L CA 54.890 -73 L CB 41.500 -73 L CD1 21.730 -73 L HD1 0.980 -73 L CD2 26.020 -73 L HD2 0.960 -74 L H 6.750 -74 L CA 57.960 -74 L CB 41.660 -74 L CD1 22.960 -74 L HD1 0.850 -74 L CD2 26.520 -74 L HD2 0.990 -74 L C 177.540 -75 D N 115.660 -75 D H 7.710 -75 D CA 52.730 -75 D CB 40.140 -76 K H 7.060 -76 K CA 52.900 -77 P CA 62.170 -77 P CB 31.920 -77 P C 176.350 -78 T N 108.550 -78 T H 8.360 -78 T CA 60.630 -78 T CB 72.090 -79 F CA 62.520 -80 A N 117.580 -80 A H 8.440 -80 A CA 55.400 -80 A CB 18.500 -80 A C 179.970 -81 E N 115.540 -81 E H 7.550 -81 E CA 58.260 -81 E CB 30.540 -81 E C 177.480 -82 V N 112.380 -82 V H 7.330 -82 V CA 60.900 -82 V CB 33.470 -82 V CG2 21.350 -82 V HG2 0.820 -82 V CG1 21.100 -82 V HG1 0.730 -82 V C 176.050 -83 A N 123.850 -83 A H 7.600 -83 A CB 19.030 -84 D N 116.690 -84 D H 8.530 -84 D CA 58.480 -84 D CB 39.800 -84 D C 178.020 -85 E N 121.780 -85 E H 8.340 -85 E CA 59.670 -85 E CB 29.390 -85 E C 179.650 -86 F N 120.250 -86 F H 8.720 -86 F CB 38.980 -87 M N 118.010 -87 M H 8.870 -87 M CA 60.050 -87 M CB 32.670 -87 M C 177.450 -88 D N 116.920 -88 D H 8.080 -88 D CA 57.010 -88 D CB 40.260 -88 D C 177.840 -89 Y N 120.010 -89 Y H 7.520 -89 Y CA 61.070 -90 I N 108.550 -90 I H 7.390 -90 I CA 62.740 -90 I CB 38.320 -90 I CD1 13.410 -90 I HD1 0.510 -90 I C 176.220 -91 R N 120.430 -91 R H 7.870 -91 R CA 59.650 -91 R CB 29.080 -91 R C 177.710 -92 G N 114.290 -92 G H 8.520 -92 G CA 45.590 -93 A N 123.700 -93 A H 8.150 -93 A CA 51.420 -93 A CB 20.490 -93 A C 176.080 -94 E N 119.390 -94 E H 7.900 -94 E CA 54.680 -94 E CB 30.460 -94 E C 174.870 -95 L N 129.380 -95 L H 9.340 -95 L CA 53.260 -95 L CB 42.800 -95 L CD1 23.900 -95 L HD1 0.780 -95 L CD2 25.860 -95 L HD2 0.760 -96 V N 125.950 -96 V H 8.980 -96 V CA 61.710 -96 V CB 32.750 -96 V CG2 19.960 -96 V HG2 0.180 -96 V CG1 19.550 -96 V HG1 0.330 -96 V C 174.420 -97 I N 123.280 -97 I H 8.210 -97 I CA 59.630 -97 I CB 43.280 -97 I CD1 15.600 -97 I HD1 0.870 -97 I C 175.250 -98 H N 132.790 -98 H H 9.120 -98 H CA 58.180 -98 H CB 30.800 -98 H C 176.310 -99 N N 125.990 -99 N H 8.290 -99 N CA 53.750 -99 N CB 36.110 -100 A N 118.690 -100 A H 6.760 -100 A CA 55.330 -100 A CB 19.630 -100 A C 176.880 -101 A N 116.320 -101 A H 8.690 -101 A CA 55.280 -101 A CB 17.940 -101 A C 180.950 -102 F N 119.030 -102 F H 7.890 -102 F CA 60.510 -103 D H 8.780 -103 D CA 57.710 -103 D CB 40.400 -103 D C 178.870 -104 I N 118.780 -104 I H 9.140 -104 I CA 62.340 -104 I CB 34.900 -104 I CD1 10.820 -104 I HD1 0.700 -104 I C 177.830 -105 G N 105.310 -105 G H 7.760 -105 G CA 47.370 -106 F CA 63.380 -106 F CB 39.680 -107 M N 119.510 -107 M H 8.670 -107 M CA 60.110 -107 M CB 33.030 -107 M C 176.200 -108 D N 116.760 -108 D H 8.940 -108 D CA 57.610 -108 D CB 39.470 -109 Y CA 59.840 -109 Y CB 38.150 -110 E N 120.420 -110 E H 8.240 -110 E CA 59.560 -110 E CB 26.450 -110 E C 181.030 -111 F N 117.900 -111 F H 8.920 -111 F CA 60.650 -111 F CB 37.680 -111 F C 180.740 -112 S N 119.050 -112 S H 8.520 -112 S CA 61.890 -112 S CB 62.500 -112 S C 177.590 -113 L N 123.920 -113 L H 7.660 -113 L CA 56.590 -113 L CB 41.180 -113 L CD1 21.900 -113 L HD1 0.640 -113 L CD2 24.890 -113 L HD2 0.340 -113 L C 178.470 -114 L N 114.770 -114 L H 7.440 -114 L CA 55.640 -114 L CB 40.470 -114 L CD1 22.880 -114 L HD1 1.010 -114 L CD2 26.520 -114 L HD2 1.220 -114 L C 176.990 -115 K N 112.970 -115 K H 7.760 -115 K CA 57.290 -115 K CB 28.670 -116 R H 8.640 -116 R CA 55.070 -116 R CB 32.030 -116 R C 175.150 -117 D N 118.190 -117 D H 8.440 -117 D CA 55.270 -117 D CB 39.200 -118 I H 7.620 -118 I CA 59.790 -118 I CB 38.760 -118 I CD1 13.600 -118 I HD1 0.840 -119 P CA 62.220 -119 P CB 32.480 -119 P C 175.330 -120 K N 116.050 -120 K H 8.180 -120 K CA 56.930 -120 K CB 32.150 -121 T CA 67.900 -121 T CB 68.510 -122 N N 116.050 -122 N H 8.870 -122 N CA 54.230 -122 N CB 37.170 -122 N C 176.060 -123 T N 109.750 -123 T H 8.170 -123 T CA 63.240 -123 T CB 70.390 -124 F CA 56.560 -124 F CB 39.280 -125 C N 123.250 -125 C H 7.970 -125 C CA 59.260 -125 C CB 31.610 -125 C C 173.410 -126 K N 121.450 -126 K H 7.710 -126 K CA 55.530 -126 K CB 33.330 -127 V N 125.190 -127 V H 8.560 -127 V CA 62.950 -127 V CB 33.420 -127 V CG2 22.030 -127 V HG2 0.790 -127 V CG1 21.100 -127 V HG1 0.730 -127 V C 175.160 -128 T N 130.010 -128 T H 9.770 -128 T CA 62.010 -128 T CB 70.320 -128 T C 171.420 -129 D N 125.090 -129 D H 8.500 -129 D CA 51.310 -129 D CB 41.940 -129 D C 178.150 -130 S N 121.690 -130 S H 8.820 -130 S CA 62.460 -130 S CB 62.010 -130 S C 177.190 -131 L N 125.700 -131 L H 8.390 -131 L CA 57.650 -131 L CB 40.140 -131 L CD1 23.410 -131 L HD1 0.810 -131 L CD2 26.360 -131 L HD2 0.730 -132 A N 122.150 -132 A H 6.800 -132 A CA 54.870 -132 A CB 17.670 -132 A C 181.170 -133 V N 118.070 -133 V H 7.500 -133 V CA 66.550 -133 V CB 31.850 -133 V CG2 22.480 -133 V HG2 1.170 -133 V CG1 21.730 -133 V HG1 0.980 -134 A N 122.350 -134 A H 8.100 -134 A CA 55.950 -134 A CB 18.170 -135 R N 115.880 -135 R H 8.570 -136 K H 7.320 -137 M H 7.610 -137 M CA 58.200 -137 M C 176.300 -138 F N 117.240 -138 F H 8.460 -140 G CA 45.680 -140 G C 174.050 -141 K N 118.130 -141 K H 7.240 -141 K CA 53.770 -141 K CB 33.230 -143 N CA 54.120 -143 N CB 40.330 -143 N C 173.770 -144 S N 110.630 -144 S H 6.920 -144 S CA 57.580 -144 S CB 64.240 -144 S C 174.650 -145 L N 122.200 -145 L H 9.050 -145 L CA 58.780 -145 L CB 40.900 -145 L CD1 24.520 -145 L HD1 0.700 -145 L CD2 24.690 -145 L HD2 0.630 -145 L C 178.790 -146 D N 116.250 -146 D H 8.590 -146 D CA 57.250 -146 D CB 39.660 -146 D C 178.690 -147 A N 124.340 -147 A H 7.460 -147 A CA 54.720 -147 A CB 18.190 -147 A C 181.250 -148 L N 120.220 -148 L H 8.360 -148 L CA 57.950 -148 L CB 41.980 -148 L CD1 23.820 -148 L HD1 1.120 -148 L CD2 26.680 -148 L HD2 0.910 -149 C N 117.340 -149 C H 8.560 -150 A H 7.340 -150 A CA 54.650 -150 A CB 17.400 -150 A C 180.670 -151 R N 119.690 -151 R H 7.750 -151 R CA 59.220 -151 R CB 29.610 -152 Y N 114.190 -152 Y H 7.540 -153 E CA 57.220 -153 E CB 26.540 -153 E C 175.490 -154 I N 120.150 -154 I H 8.210 -154 I CA 60.180 -154 I CB 37.390 -154 I CD1 11.960 -154 I HD1 0.720 -154 I C 175.430 -155 D N 127.280 -155 D H 8.600 -155 D CA 53.810 -155 D CB 41.530 -156 N CA 53.150 -156 N CB 38.760 -157 S H 8.610 -157 S CA 61.180 -157 S CB 63.810 -157 S C 175.090 -158 K N 121.530 -158 K H 8.420 -158 K CA 55.380 -158 K CB 31.340 -158 K C 176.400 -159 R N 119.110 -159 R H 7.460 -159 R CA 55.340 -159 R CB 30.860 -160 T CA 61.720 -160 T C 174.350 -161 L N 119.460 -161 L H 6.570 -161 L CA 53.810 -161 L CB 42.580 -161 L CD1 22.440 -161 L HD1 0.830 -161 L CD2 25.330 -161 L HD2 0.720 -161 L C 174.410 -162 H N 114.710 -162 H H 8.070 -162 H CA 54.550 -162 H CB 33.250 -162 H C 175.630 -163 G N 108.270 -163 G H 8.590 -163 G CA 47.100 -164 A N 128.470 -164 A H 10.430 -164 A CA 53.990 -164 A CB 18.200 -164 A C 179.300 -165 L N 116.790 -165 L H 6.490 -165 L CA 57.120 -165 L CB 39.560 -165 L CD1 24.620 -165 L HD1 0.880 -165 L CD2 27.330 -165 L HD2 1.010 -165 L C 176.650 -166 L N 118.790 -166 L H 6.350 -166 L CA 57.530 -166 L CB 38.700 -166 L CD1 23.510 -166 L HD1 0.740 -166 L CD2 25.370 -166 L HD2 0.860 -167 D N 117.330 -167 D H 7.490 -167 D CA 57.750 -167 D CB 39.400 -167 D C 178.340 -168 A N 122.610 -168 A H 8.080 -168 A CA 55.380 -168 A CB 16.970 -168 A C 178.060 -169 Q N 119.400 -169 Q H 7.950 -169 Q CA 59.920 -169 Q CB 27.940 -169 Q C 177.770 -170 I N 118.500 -170 I H 8.410 -170 I CA 65.560 -170 I CB 37.160 -170 I CD1 13.270 -170 I HD1 0.670 -170 I C 178.130 -171 L N 119.400 -171 L H 8.410 -171 L CA 57.510 -171 L CB 39.340 -171 L CD1 21.780 -171 L HD1 0.830 -171 L CD2 27.580 -171 L HD2 0.980 -171 L C 177.770 -172 A N 122.090 -172 A H 8.660 -172 A CA 55.930 -172 A CB 18.200 -173 E N 116.600 -173 E H 7.830 -173 E CA 60.460 -173 E CB 29.030 -173 E C 180.730 -174 V N 121.800 -174 V H 8.660 -174 V CA 66.540 -174 V CB 31.930 -174 V CG2 25.370 -174 V HG2 0.980 -174 V CG1 23.390 -174 V HG1 0.960 -175 Y N 122.450 -175 Y H 9.760 -175 Y CA 62.460 -175 Y CB 38.090 -176 L N 120.820 -176 L H 8.590 -176 L CA 57.970 -176 L CB 40.610 -176 L CD1 22.500 -176 L HD1 0.710 -176 L CD2 25.330 -176 L HD2 0.720 -176 L C 179.280 -177 A N 123.170 -177 A H 7.510 -177 A CA 55.080 -178 M N 117.580 -178 M H 8.440 -178 M CA 58.870 -179 T H 7.260 -180 G H 7.370 -181 G H 8.190 -186 A H 7.880 - -S2 -13 0.842939875321 T -30 0.856353003692 I -36 0.935389135313 V -55 0.684136772609 D -120 0.694523865854 K -127 0.778325314134 V -151 0.905322736326 R -164 0.894667419741 A - -pH -7.00 diff --git a/train_model/shifts/R059_bmr6332.tab b/train_model/shifts/R059_bmr6332.tab deleted file mode 100644 index 0cc9f2c..0000000 --- a/train_model/shifts/R059_bmr6332.tab +++ /dev/null @@ -1,1640 +0,0 @@ -DATA SEQUENCE SATRANKDIFTLFDKKGQGAIAKDSLGDYLRAIGYNPTNQLVQDIINADSSLRDASSLTLDQITGLIEVNEKELDATTKAKTEDFVKAFQVFDKESTGKVSVGDLRYMLTGLGEKLTDAEVDELLKGVEVDSNGEIDYKKFIEDVLRQ - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -2 S H 8.260 -2 S CA 58.340 -2 S HA 4.340 -2 S CB 63.740 -2 S HB3 3.820 -2 S HB2 3.820 -2 S C 174.330 -3 A H 8.340 -3 A CA 52.740 -3 A HA 4.320 -3 A CB 18.940 -3 A HB 1.330 -3 A C 177.940 -4 T N 112.090 -4 T H 7.940 -4 T CA 62.140 -4 T HA 4.220 -4 T CB 69.570 -4 T HB 4.200 -4 T CG2 21.550 -4 T HG2 1.140 -4 T C 174.830 -5 R N 121.540 -5 R H 8.150 -5 R CA 56.840 -5 R HA 4.170 -5 R CB 29.940 -5 R HB3 1.830 -5 R HB2 1.690 -5 R CG 27.110 -5 R HG3 1.590 -5 R HG2 1.590 -5 R CD 42.910 -5 R HD3 3.020 -5 R HD2 2.950 -5 R C 176.330 -6 A N 122.090 -6 A H 8.190 -6 A CA 53.240 -6 A HA 4.160 -6 A CB 18.540 -6 A HB 1.330 -6 A C 177.600 -7 N H 7.890 -7 N CA 54.580 -7 N HA 4.530 -7 N CB 38.460 -7 N HB3 2.800 -7 N HB2 2.800 -7 N CG 175.200 -7 N ND2 111.850 -7 N HD21 6.970 -7 N HD22 7.570 -7 N C 177.600 -8 K CA 59.110 -8 K HA 4.070 -8 K CB 31.940 -8 K HB3 1.850 -8 K HB2 1.850 -8 K CG 25.110 -8 K HG3 1.480 -8 K HG2 1.400 -8 K CD 29.120 -8 K HD3 1.580 -8 K HD2 1.580 -8 K CE 41.790 -8 K HE3 2.920 -8 K HE2 2.920 -8 K C 177.330 -9 D N 120.880 -9 D H 8.190 -9 D CA 57.040 -9 D HA 4.490 -9 D CB 39.970 -9 D HB3 2.670 -9 D HB2 2.790 -9 D CG 179.220 -9 D C 179.000 -10 I N 120.320 -10 I H 8.090 -10 I CA 63.640 -10 I HA 3.880 -10 I CB 37.050 -10 I HB 1.840 -10 I CG1 29.000 -10 I HG13 1.580 -10 I HG12 1.230 -10 I CD1 12.040 -10 I HD1 0.740 -10 I CG2 18.850 -10 I HG2 0.960 -10 I C 177.630 -11 F N 121.550 -11 F H 8.150 -11 F CA 63.040 -11 F HA 4.010 -11 F CB 39.370 -11 F HB3 3.370 -11 F HB2 3.080 -11 F HD1 6.700 -11 F HE1 6.830 -11 F HZ 6.950 -11 F HE2 6.830 -11 F HD2 6.700 -11 F C 176.930 -12 T N 112.350 -12 T H 8.150 -12 T CA 66.140 -12 T HA 3.900 -12 T CB 68.990 -12 T HB 4.350 -12 T CG2 21.850 -12 T HG2 1.330 -12 T C 175.730 -13 L N 119.830 -13 L H 7.400 -13 L CA 57.140 -13 L HA 3.930 -13 L CB 41.240 -13 L HB3 1.850 -13 L HB2 1.370 -13 L CG 26.400 -13 L HG 1.680 -13 L CD1 24.940 -13 L HD1 0.820 -13 L CD2 22.830 -13 L HD2 0.730 -13 L C 178.430 -14 F N 115.730 -14 F H 7.610 -14 F CA 59.440 -14 F HA 4.160 -14 F CB 40.240 -14 F HB3 2.830 -14 F HB2 2.960 -14 F HD1 6.530 -14 F HE1 6.750 -14 F HE2 6.750 -14 F HD2 6.530 -14 F C 175.630 -15 D N 122.280 -15 D H 7.700 -15 D CA 51.940 -15 D HA 4.700 -15 D CB 39.090 -15 D HB3 2.660 -15 D HB2 1.800 -15 D CG 180.240 -15 D C 176.630 -16 K N 122.360 -16 K H 7.810 -16 K CA 58.540 -16 K HA 4.010 -16 K CB 32.090 -16 K HB3 1.790 -16 K HB2 1.790 -16 K CG 24.930 -16 K HG3 1.480 -16 K HG2 1.480 -16 K CD 28.760 -16 K HD3 1.640 -16 K CE 41.770 -16 K HE3 2.920 -16 K C 178.530 -17 K N 115.200 -17 K H 8.580 -17 K CA 55.740 -17 K HA 4.330 -17 K HB3 1.950 -17 K HB2 1.730 -17 K CG 25.210 -17 K HG3 1.390 -17 K HG2 1.390 -17 K CD 28.760 -17 K HD3 1.690 -17 K CE 41.710 -17 K HE3 2.920 -17 K C 177.030 -18 G N 110.510 -18 G H 7.830 -18 G CA 47.220 -18 G HA3 3.800 -18 G HA2 3.800 -18 G C 175.630 -19 Q N 119.540 -19 Q H 9.510 -19 Q CA 55.540 -19 Q HA 4.330 -19 Q HB3 2.000 -19 Q CG 34.170 -19 Q HG3 2.190 -19 Q HG2 2.310 -19 Q CD 179.940 -19 Q NE2 113.000 -19 Q HE21 7.410 -19 Q HE22 6.830 -19 Q C 177.030 -20 G N 113.710 -20 G H 10.760 -20 G CA 45.540 -20 G HA3 3.660 -20 G HA2 4.140 -20 G C 173.330 -21 A N 120.400 -21 A H 7.360 -21 A CA 51.240 -21 A HA 4.980 -21 A CB 22.150 -21 A HB 1.040 -21 A C 175.130 -22 I N 112.340 -22 I H 8.540 -22 I CA 58.440 -22 I HA 4.590 -22 I CB 41.200 -22 I HB 1.690 -22 I CG1 24.260 -22 I HG13 1.130 -22 I HG12 0.750 -22 I CD1 13.420 -22 I HD1 0.200 -22 I CG2 17.340 -22 I HG2 0.120 -22 I C 174.830 -23 A N 124.790 -23 A H 8.550 -23 A CA 52.440 -23 A HA 4.280 -23 A CB 18.440 -23 A HB 1.480 -23 A C 179.430 -24 K N 123.780 -24 K H 8.220 -24 K CA 60.340 -24 K HA 3.660 -24 K CB 31.790 -24 K HB3 1.810 -24 K HB2 1.420 -24 K CG 24.740 -24 K HG3 1.350 -24 K HG2 1.350 -24 K CD 29.400 -24 K HD3 1.640 -24 K HD2 1.730 -24 K CE 41.620 -24 K HE3 2.950 -24 K HE2 2.950 -24 K C 178.130 -25 D N 114.560 -25 D H 8.410 -25 D CA 55.740 -25 D HA 4.450 -25 D CB 40.070 -25 D HB3 2.710 -25 D HB2 2.620 -25 D CG 179.770 -25 D C 177.130 -26 S N 114.740 -26 S H 7.970 -26 S CA 59.040 -26 S HA 4.750 -26 S CB 64.340 -26 S HB3 4.050 -26 S HB2 4.160 -26 S C 173.630 -27 L N 121.710 -27 L H 7.650 -27 L CA 58.370 -27 L HA 3.830 -27 L HB3 1.800 -27 L HB2 1.420 -27 L CG 26.800 -27 L CD1 26.140 -27 L HD1 0.760 -27 L CD2 23.550 -27 L HD2 0.880 -27 L C 177.740 -28 G N 106.020 -28 G H 8.890 -28 G CA 47.990 -28 G HA3 3.390 -28 G HA2 3.890 -28 G C 174.630 -29 D N 120.330 -29 D H 7.890 -29 D CA 57.100 -29 D HA 4.350 -29 D CB 39.840 -29 D HB3 2.770 -29 D HB2 2.660 -29 D C 178.890 -30 Y N 123.150 -30 Y H 8.090 -30 Y CA 61.940 -30 Y HA 3.400 -30 Y CB 37.530 -30 Y HB3 2.730 -30 Y HB2 2.020 -30 Y CD1 131.990 -30 Y HD1 6.720 -30 Y CE1 117.660 -30 Y HE1 6.530 -30 Y CE2 117.660 -30 Y HE2 6.530 -30 Y CD2 131.990 -30 Y HD2 6.720 -30 Y C 175.860 -31 L N 116.340 -31 L H 8.510 -31 L CA 57.340 -31 L HA 3.870 -31 L CB 41.320 -31 L HB3 2.020 -31 L HB2 1.060 -31 L CG 25.850 -31 L CD1 26.170 -31 L HD1 0.650 -31 L CD2 21.920 -31 L HD2 0.790 -31 L C 178.730 -32 R N 117.060 -32 R H 8.030 -32 R CA 57.640 -32 R HA 4.950 -32 R CB 30.550 -32 R HB3 1.790 -32 R CG 30.240 -32 R HG3 1.760 -32 R HG2 1.700 -32 R CD 43.220 -32 R HD3 3.110 -32 R HD2 3.330 -32 R NE 85.340 -32 R HE 7.200 -32 R C 180.330 -33 A N 124.120 -33 A H 8.000 -33 A CA 54.540 -33 A HA 4.140 -33 A CB 18.540 -33 A HB 1.560 -33 A C 179.430 -34 I N 107.900 -34 I H 7.230 -34 I CA 61.440 -34 I HA 4.230 -34 I HB 2.060 -34 I CG1 25.910 -34 I HG13 1.240 -34 I HG12 1.090 -34 I CD1 15.010 -34 I HD1 0.730 -34 I CG2 17.160 -34 I HG2 0.450 -34 I C 175.930 -35 G N 106.280 -35 G H 7.290 -35 G CA 45.220 -35 G HA3 3.480 -35 G HA2 4.130 -35 G C 174.630 -36 Y N 117.950 -36 Y H 7.840 -36 Y CA 56.980 -36 Y HA 4.620 -36 Y CB 39.170 -36 Y HB3 2.350 -36 Y HB2 2.810 -36 Y CD1 132.590 -36 Y HD1 6.900 -36 Y CE1 117.790 -36 Y HE1 6.670 -36 Y CE2 117.790 -36 Y HE2 6.670 -36 Y CD2 132.590 -36 Y HD2 6.900 -36 Y C 173.130 -37 N H 8.280 -37 N CA 51.440 -37 N HA 5.260 -37 N CB 39.360 -37 N HB3 2.810 -37 N HB2 2.540 -37 N CG 178.030 -37 N ND2 113.640 -37 N HD21 7.550 -37 N HD22 6.820 -37 N C 171.930 -38 P CA 62.340 -38 P HA 4.670 -38 P CB 32.040 -38 P HB3 2.160 -38 P HB2 1.720 -38 P CG 26.340 -38 P HG3 1.930 -38 P HG2 1.610 -38 P CD 49.270 -38 P HD3 3.470 -38 P HD2 3.210 -38 P C 177.220 -39 T N 111.370 -39 T H 7.800 -39 T CA 60.440 -39 T HA 4.370 -39 T CB 70.680 -39 T HB 4.660 -39 T CG2 21.870 -39 T HG2 1.350 -39 T C 175.330 -40 N H 9.060 -40 N CA 56.010 -40 N HA 4.310 -40 N CB 37.080 -40 N HB3 2.750 -40 N HB2 2.750 -40 N CG 176.000 -40 N ND2 114.020 -40 N HD21 7.680 -40 N HD22 7.020 -40 N C 177.980 -41 Q CA 58.540 -41 Q HA 3.790 -41 Q CB 28.170 -41 Q HB3 1.820 -41 Q HB2 2.090 -41 Q CG 33.390 -41 Q HG3 2.290 -41 Q HG2 2.290 -41 Q CD 180.510 -41 Q NE2 116.690 -41 Q HE21 7.860 -41 Q HE22 6.780 -41 Q C 176.430 -42 L N 120.290 -42 L H 7.580 -42 L CA 57.840 -42 L HA 4.140 -42 L CB 40.760 -42 L HB3 1.740 -42 L HB2 1.530 -42 L CG 27.310 -42 L HG 1.380 -42 L CD1 26.150 -42 L HD1 0.760 -42 L CD2 23.190 -42 L HD2 0.880 -42 L C 178.130 -43 V N 115.980 -43 V H 7.470 -43 V CA 67.440 -43 V HA 3.120 -43 V CB 31.010 -43 V HB 2.110 -43 V CG2 23.740 -43 V HG2 0.850 -43 V CG1 22.000 -43 V HG1 0.820 -43 V C 176.730 -44 Q N 115.840 -44 Q H 7.700 -44 Q CA 58.440 -44 Q HA 3.820 -44 Q CB 28.040 -44 Q HB3 2.020 -44 Q HB2 2.020 -44 Q CG 33.790 -44 Q HG3 2.340 -44 Q HG2 2.340 -44 Q CD 180.240 -44 Q NE2 113.680 -44 Q HE21 7.310 -44 Q HE22 6.800 -44 Q C 177.960 -45 D N 120.230 -45 D H 8.540 -45 D CA 57.440 -45 D HA 4.270 -45 D CB 39.750 -45 D HB3 2.860 -45 D HB2 2.520 -45 D CG 179.150 -45 D C 179.780 -46 I N 119.160 -46 I H 8.330 -46 I CA 65.440 -46 I HA 3.730 -46 I CB 37.540 -46 I HB 1.940 -46 I CG1 27.420 -46 I HG13 1.680 -46 I HG12 1.140 -46 I CD1 13.260 -46 I HD1 0.500 -46 I CG2 17.100 -46 I HG2 0.730 -46 I C 178.030 -47 I N 119.200 -47 I H 7.620 -47 I CA 64.040 -47 I HA 3.630 -47 I CB 37.780 -47 I HB 1.780 -47 I CG1 28.820 -47 I HG13 1.620 -47 I HG12 0.850 -47 I CD1 13.680 -47 I HD1 0.720 -47 I CG2 17.930 -47 I HG2 0.760 -47 I C 177.030 -48 N N 114.220 -48 N H 8.240 -48 N CA 54.540 -48 N HA 4.320 -48 N CB 38.140 -48 N HB3 2.690 -48 N HB2 2.760 -48 N CG 176.510 -48 N ND2 112.770 -48 N HD21 7.630 -48 N HD22 6.820 -48 N C 176.530 -49 A N 119.310 -49 A H 7.290 -49 A CA 53.140 -49 A HA 4.140 -49 A CB 19.040 -49 A HB 1.430 -49 A C 176.630 -50 D N 117.870 -50 D H 7.330 -50 D CA 52.340 -50 D HA 4.840 -50 D CB 42.540 -50 D HB3 2.920 -50 D HB2 2.370 -50 D CG 179.860 -50 D C 176.230 -51 S N 121.470 -51 S H 8.900 -51 S CA 61.450 -51 S HA 3.940 -51 S CB 62.620 -51 S HB3 3.920 -51 S HB2 3.920 -51 S C 175.630 -52 S N 117.440 -52 S H 8.560 -52 S CA 60.790 -52 S HA 4.340 -52 S CB 63.040 -52 S HB3 3.880 -52 S HB2 3.880 -52 S C 175.730 -53 L N 120.340 -53 L H 7.730 -53 L CA 55.140 -53 L HA 4.310 -53 L CB 41.880 -53 L HB3 2.120 -53 L HB2 1.340 -53 L CG 26.460 -53 L HG 1.570 -53 L CD1 26.600 -53 L HD1 0.870 -53 L CD2 22.570 -53 L HD2 0.650 -53 L C 178.460 -54 R N 120.150 -54 R H 7.830 -54 R CA 59.640 -54 R HA 3.780 -54 R CB 30.390 -54 R HB3 1.900 -54 R HB2 1.800 -54 R CG 26.640 -54 R HG3 1.700 -54 R HG2 1.540 -54 R CD 43.510 -54 R HD3 3.170 -54 R HD2 3.170 -54 R C 176.930 -55 D N 114.800 -55 D H 7.900 -55 D CA 53.840 -55 D HA 4.690 -55 D CB 41.000 -55 D HB3 2.480 -55 D HB2 2.780 -55 D CG 180.290 -55 D C 175.730 -56 A H 7.220 -56 A CA 52.140 -56 A HA 4.400 -56 A CB 19.540 -56 A HB 1.560 -56 A C 177.430 -57 S CA 59.040 -57 S HA 4.570 -57 S CB 63.840 -57 S HB3 3.930 -57 S HB2 3.880 -57 S C 174.840 -58 S N 117.190 -58 S H 7.900 -58 S CA 56.740 -58 S HA 5.010 -58 S CB 65.340 -58 S HB3 3.580 -58 S HB2 3.400 -58 S C 171.410 -59 L N 118.620 -59 L H 9.100 -59 L CA 52.940 -59 L HA 5.140 -59 L CB 45.930 -59 L HB3 1.520 -59 L HB2 1.310 -59 L CG 27.270 -59 L CD1 27.450 -59 L HD1 0.740 -59 L CD2 24.960 -59 L HD2 0.780 -59 L C 176.230 -60 T N 112.530 -60 T H 8.850 -60 T CA 60.040 -60 T HA 4.790 -60 T CB 71.020 -60 T HB 4.650 -60 T CG2 21.420 -60 T HG2 1.260 -60 T C 174.930 -61 L N 121.890 -61 L H 8.190 -61 L CA 57.940 -61 L HA 3.450 -61 L CB 39.440 -61 L HB3 1.210 -61 L HB2 -0.190 -61 L CG 26.330 -61 L HG 1.120 -61 L CD1 25.810 -61 L HD1 0.510 -61 L CD2 22.050 -61 L HD2 0.430 -61 L C 179.130 -62 D N 118.880 -62 D H 8.330 -62 D CA 57.240 -62 D HA 4.230 -62 D CB 40.110 -62 D HB3 2.420 -62 D HB2 2.490 -62 D CG 179.100 -62 D C 179.330 -63 Q N 119.340 -63 Q H 7.630 -63 Q CA 58.540 -63 Q HA 3.930 -63 Q CB 28.290 -63 Q HB3 1.960 -63 Q HB2 1.960 -63 Q CG 33.800 -63 Q HG3 2.340 -63 Q HG2 2.340 -63 Q NE2 110.650 -63 Q HE21 7.540 -63 Q HE22 6.290 -63 Q C 179.570 -64 I N 120.730 -64 I H 8.260 -64 I CA 65.640 -64 I HA 3.460 -64 I CB 38.000 -64 I HB 1.760 -64 I CG1 30.140 -64 I HG13 1.780 -64 I HG12 0.610 -64 I CD1 13.890 -64 I HD1 0.470 -64 I CG2 17.750 -64 I HG2 0.840 -64 I C 176.830 -65 T N 116.830 -65 T H 8.830 -65 T CA 67.240 -65 T HA 3.710 -65 T HB 4.200 -65 T CG2 21.360 -65 T HG2 1.130 -65 T C 176.630 -66 G N 107.360 -66 G H 7.700 -66 G CA 47.140 -66 G HA3 3.840 -66 G HA2 3.840 -66 G C 175.230 -67 L N 121.660 -67 L H 7.700 -67 L CA 57.640 -67 L HA 4.050 -67 L CB 41.790 -67 L HB3 1.810 -67 L HB2 1.460 -67 L CG 25.900 -67 L HG 1.920 -67 L CD1 25.460 -67 L HD1 0.690 -67 L CD2 24.940 -67 L HD2 0.760 -67 L C 180.150 -68 I N 122.050 -68 I H 8.330 -68 I CA 65.570 -68 I HA 3.240 -68 I CB 37.800 -68 I HB 1.840 -68 I CG1 29.230 -68 I HG13 1.800 -68 I HG12 0.550 -68 I CD1 15.290 -68 I HD1 0.870 -68 I CG2 17.160 -68 I HG2 0.810 -68 I C 176.590 -69 E N 116.700 -69 E H 7.760 -69 E CA 59.740 -69 E HA 3.890 -69 E CB 29.560 -69 E HB3 2.150 -69 E HB2 2.050 -69 E CG 36.420 -69 E HG3 2.400 -69 E HG2 2.400 -69 E C 180.390 -70 V N 115.410 -70 V H 7.830 -70 V CA 65.190 -70 V HA 3.810 -70 V CB 32.350 -70 V HB 1.980 -70 V CG2 22.360 -70 V HG2 1.040 -70 V CG1 21.290 -70 V HG1 0.860 -70 V C 177.080 -71 N N 115.820 -71 N H 7.300 -71 N CA 53.240 -71 N HA 5.050 -71 N CB 39.440 -71 N HB3 2.330 -71 N HB2 2.710 -71 N CG 177.450 -71 N C 174.730 -72 E N 122.280 -72 E H 7.040 -72 E CA 61.340 -72 E HA 3.540 -72 E CB 30.100 -72 E HB3 2.350 -72 E HB2 1.940 -72 E CG 36.050 -72 E HG3 2.290 -72 E HG2 2.190 -72 E C 177.510 -73 K N 117.170 -73 K H 8.370 -73 K CA 59.640 -73 K HA 4.020 -73 K CB 31.520 -73 K HB3 1.810 -73 K HB2 1.720 -73 K CG 24.860 -73 K HG3 1.500 -73 K HG2 1.340 -73 K CD 28.790 -73 K HD3 1.660 -73 K CE 41.710 -73 K HE3 2.980 -73 K C 179.730 -74 E N 119.290 -74 E H 8.270 -74 E CA 59.540 -74 E HA 3.990 -74 E CB 28.840 -74 E HB3 2.020 -74 E HB2 1.850 -74 E CG 37.250 -74 E HG3 2.340 -74 E HG2 2.170 -74 E CD 183.040 -74 E C 179.600 -75 L N 118.280 -75 L H 8.020 -75 L CA 57.140 -75 L HA 3.790 -75 L CB 39.880 -75 L HB3 1.270 -75 L HB2 0.150 -75 L CG 26.330 -75 L HG 1.280 -75 L CD1 26.360 -75 L HD1 0.340 -75 L CD2 22.280 -75 L HD2 0.330 -75 L C 179.930 -76 D N 123.430 -76 D H 9.300 -76 D CA 57.240 -76 D HA 4.610 -76 D CB 40.500 -76 D HB3 2.880 -76 D HB2 2.600 -76 D CG 178.840 -76 D C 178.630 -77 A N 120.310 -77 A H 7.570 -77 A CA 54.240 -77 A HA 4.200 -77 A CB 18.140 -77 A HB 1.530 -77 A C 178.830 -78 T N 107.620 -78 T H 7.730 -78 T CA 62.840 -78 T HA 4.430 -78 T CB 69.390 -78 T HB 4.320 -78 T CG2 21.820 -78 T HG2 1.320 -78 T C 175.330 -79 T N 114.100 -79 T H 7.690 -79 T CA 62.540 -79 T HA 4.340 -79 T CB 69.780 -79 T HB 4.340 -79 T CG2 22.120 -79 T HG2 1.340 -79 T C 174.430 -80 K N 122.040 -80 K H 7.870 -80 K CA 56.240 -80 K HA 4.290 -80 K CB 32.840 -80 K HB3 1.720 -80 K HB2 1.800 -80 K CG 24.700 -80 K HG3 1.410 -80 K HG2 1.410 -80 K CD 28.710 -80 K HD3 1.600 -80 K CE 41.760 -80 K C 176.380 -81 A N 124.280 -81 A H 8.260 -81 A CA 52.740 -81 A HA 4.210 -81 A CB 19.040 -81 A HB 1.320 -81 A C 177.730 -82 K N 119.960 -82 K H 8.360 -82 K CA 56.240 -82 K HA 4.340 -82 K CB 32.640 -82 K HB3 1.750 -82 K HB2 1.750 -82 K CG 24.700 -82 K HG3 1.370 -82 K HG2 1.330 -82 K CD 28.710 -82 K CE 41.820 -82 K HE3 2.920 -82 K C 177.450 -83 T N 115.920 -83 T H 8.210 -83 T CA 64.680 -83 T HA 4.010 -83 T CB 69.050 -83 T HB 4.150 -83 T CG2 21.990 -83 T HG2 1.160 -83 T C 175.460 -84 E N 120.930 -84 E H 8.630 -84 E CA 58.240 -84 E HA 4.070 -84 E CB 29.500 -84 E HB3 1.910 -84 E HB2 1.910 -84 E CG 36.230 -84 E HG3 2.200 -84 E HG2 2.200 -84 E CD 183.140 -84 E C 177.320 -85 D N 119.610 -85 D H 7.950 -85 D CA 55.740 -85 D HA 4.440 -85 D CB 40.170 -85 D HB3 2.500 -85 D HB2 2.610 -85 D CG 179.830 -85 D C 178.030 -86 F N 120.670 -86 F H 7.970 -86 F CA 60.140 -86 F HA 4.320 -86 F CB 39.280 -86 F HB3 3.200 -86 F HB2 3.070 -86 F HD1 7.140 -86 F HE1 6.910 -86 F HE2 6.910 -86 F HD2 7.140 -86 F C 176.930 -87 V N 118.260 -87 V H 8.170 -87 V CA 66.940 -87 V HA 3.620 -87 V CB 31.680 -87 V HB 2.220 -87 V CG2 23.270 -87 V HG2 1.130 -87 V CG1 21.430 -87 V HG1 1.010 -87 V C 178.030 -88 K N 118.490 -88 K H 7.820 -88 K CA 58.840 -88 K HA 4.050 -88 K CB 31.940 -88 K HB3 1.810 -88 K HB2 1.810 -88 K CG 25.110 -88 K HG3 1.590 -88 K HG2 1.380 -88 K CD 28.900 -88 K HD3 1.390 -88 K HD2 1.290 -88 K CE 41.770 -88 K HE3 2.870 -88 K C 178.430 -89 A N 120.580 -89 A H 7.500 -89 A CA 54.440 -89 A HA 4.050 -89 A CB 18.140 -89 A HB 1.330 -89 A C 179.430 -90 F N 114.820 -90 F H 7.760 -90 F CA 60.840 -90 F HA 4.090 -90 F CB 38.530 -90 F HB3 2.570 -90 F HB2 1.950 -90 F HD1 7.080 -90 F HE1 6.850 -90 F HE2 6.850 -90 F HD2 7.080 -90 F C 177.630 -91 Q N 118.030 -91 Q H 7.990 -91 Q CA 58.640 -91 Q HA 3.950 -91 Q CB 28.140 -91 Q HB3 2.190 -91 Q HB2 2.070 -91 Q CG 34.600 -91 Q HG3 2.640 -91 Q HG2 2.500 -91 Q CD 180.190 -91 Q NE2 111.900 -91 Q HE21 7.410 -91 Q HE22 6.750 -91 Q C 177.630 -92 V N 116.370 -92 V H 7.130 -92 V CA 64.540 -92 V HA 3.580 -92 V CB 31.680 -92 V HB 1.720 -92 V CG2 21.520 -92 V HG2 0.740 -92 V CG1 20.490 -92 V HG1 0.410 -92 V C 176.430 -93 F N 117.010 -93 F H 7.190 -93 F CA 58.340 -93 F HA 4.470 -93 F CB 39.920 -93 F HB3 3.390 -93 F HB2 2.790 -93 F C 175.330 -94 D N 120.330 -94 D H 7.890 -94 D CA 52.140 -94 D HA 5.090 -94 D CB 40.030 -94 D HB3 2.660 -94 D HB2 2.930 -94 D CG 181.090 -94 D C 176.630 -95 K N 123.180 -95 K H 8.230 -95 K CA 59.040 -95 K HA 4.060 -95 K CB 32.240 -95 K HB3 1.840 -95 K HB2 1.840 -95 K CG 24.940 -95 K HG3 1.470 -95 K CD 28.760 -95 K HD3 1.650 -95 K CE 41.810 -95 K HE3 2.940 -95 K C 178.330 -96 E N 115.810 -96 E H 8.780 -96 E CA 55.540 -96 E HA 4.430 -96 E CB 29.010 -96 E HB3 1.890 -96 E HB2 2.250 -96 E CG 36.340 -96 E HG3 2.150 -96 E HG2 2.250 -96 E CD 183.640 -96 E C 175.530 -97 S N 114.230 -97 S H 7.920 -97 S CA 58.780 -97 S HA 4.070 -97 S CB 61.040 -97 S HB3 3.930 -97 S HB2 4.000 -97 S C 175.130 -98 T N 113.670 -98 T H 9.820 -98 T CA 62.440 -98 T HA 4.240 -98 T HB 4.240 -98 T CG2 22.180 -98 T HG2 1.190 -98 T C 177.130 -99 G N 112.210 -99 G H 10.040 -99 G CA 45.140 -99 G HA3 3.060 -99 G HA2 3.980 -99 G C 172.830 -100 K N 119.840 -100 K H 7.880 -100 K CA 53.840 -100 K HA 5.460 -100 K CB 36.320 -100 K HB3 1.560 -100 K HB2 1.560 -100 K CG 24.740 -100 K HG3 1.270 -100 K HG2 1.050 -100 K CD 28.530 -100 K HD3 1.480 -100 K HD2 1.410 -100 K CE 42.100 -100 K HE3 2.800 -100 K HE2 2.830 -100 K C 175.630 -101 V N 111.450 -101 V H 8.350 -101 V CA 58.640 -101 V HA 4.810 -101 V CB 36.210 -101 V HB 2.350 -101 V CG2 22.790 -101 V HG2 1.000 -101 V CG1 19.710 -101 V HG1 0.910 -101 V C 174.230 -102 S N 118.860 -102 S H 9.330 -102 S CA 57.840 -102 S HA 4.620 -102 S CB 64.420 -102 S HB3 4.080 -102 S HB2 4.230 -102 S C 175.330 -103 V N 120.510 -103 V H 8.240 -103 V CA 66.140 -103 V HA 3.510 -103 V HB 1.900 -103 V CG2 22.500 -103 V HG2 0.920 -103 V CG1 20.900 -103 V HG1 0.860 -103 V C 177.430 -104 G N 106.960 -104 G H 8.470 -104 G CA 46.790 -104 G HA3 3.660 -104 G HA2 3.770 -104 G C 176.430 -105 D N 123.190 -105 D H 7.650 -105 D CA 56.740 -105 D HA 4.320 -105 D CB 39.630 -105 D HB3 2.580 -105 D HB2 1.820 -105 D CG 178.620 -105 D C 177.630 -106 L N 121.270 -106 L H 8.000 -106 L CA 58.270 -106 L HA 3.850 -106 L CB 41.040 -106 L HB3 1.890 -106 L HB2 1.290 -106 L CG 26.900 -106 L HG 1.470 -106 L CD1 25.980 -106 L HD1 0.260 -106 L CD2 23.830 -106 L HD2 0.480 -106 L C 177.930 -107 R N 117.080 -107 R H 8.350 -107 R CA 60.540 -107 R HA 3.600 -107 R CB 29.700 -107 R HB3 1.840 -107 R HB2 1.840 -107 R CG 28.510 -107 R CD 42.730 -107 R HD3 3.180 -107 R HD2 3.040 -107 R C 178.430 -108 Y N 119.410 -108 Y H 7.730 -108 Y CA 60.840 -108 Y HA 4.120 -108 Y CB 37.880 -108 Y HB3 3.030 -108 Y HB2 3.030 -108 Y CD1 133.050 -108 Y HD1 7.010 -108 Y CE1 118.120 -108 Y HE1 6.760 -108 Y CE2 118.120 -108 Y HE2 6.760 -108 Y CD2 133.050 -108 Y HD2 7.010 -108 Y C 178.130 -109 M N 119.670 -109 M H 8.180 -109 M CA 58.240 -109 M HA 3.750 -109 M CB 32.400 -109 M HB3 1.820 -109 M HB2 1.780 -109 M CG 32.070 -109 M HG3 2.010 -109 M HG2 2.010 -109 M CE 17.000 -109 M HE 1.150 -109 M C 178.530 -110 L N 116.710 -110 L H 8.150 -110 L CA 57.140 -110 L HA 4.060 -110 L CB 42.390 -110 L HB3 1.360 -110 L HB2 1.850 -110 L CG 26.760 -110 L HG 1.530 -110 L CD1 26.670 -110 L HD1 0.820 -110 L CD2 22.730 -110 L HD2 0.870 -110 L C 178.530 -111 T N 109.570 -111 T H 7.830 -111 T CA 63.840 -111 T HA 4.300 -111 T HB 4.210 -111 T CG2 21.410 -111 T HG2 1.170 -111 T C 176.230 -112 G N 109.080 -112 G H 7.730 -112 G CA 45.370 -112 G HA3 3.580 -112 G HA2 4.060 -112 G C 174.230 -113 L N 120.090 -113 L H 7.440 -113 L CA 55.040 -113 L HA 4.300 -113 L HB3 1.740 -113 L HB2 1.520 -113 L CG 26.270 -113 L HG 1.660 -113 L CD1 25.410 -113 L HD1 0.740 -113 L CD2 23.110 -113 L HD2 0.720 -113 L C 177.530 -114 G N 107.580 -114 G H 8.220 -114 G CA 45.940 -114 G HA3 3.790 -114 G HA2 3.860 -114 G C 174.430 -115 E N 121.250 -115 E H 8.160 -115 E CA 56.540 -115 E HA 4.180 -115 E CB 29.440 -115 E HB3 2.020 -115 E HB2 1.830 -115 E CG 36.220 -115 E HG3 2.190 -115 E HG2 2.190 -115 E CD 183.440 -115 E C 175.830 -116 K N 119.080 -116 K H 8.100 -116 K CA 56.740 -116 K HA 4.030 -116 K CB 31.170 -116 K HB3 1.750 -116 K HB2 1.750 -116 K CG 24.640 -116 K HG3 1.170 -116 K HG2 1.270 -116 K CD 28.740 -116 K HD3 1.590 -116 K CE 41.740 -116 K HE3 2.950 -116 K C 175.830 -117 L N 121.840 -117 L H 7.890 -117 L CA 54.240 -117 L HA 4.540 -117 L CB 43.900 -117 L HB3 1.420 -117 L HB2 1.450 -117 L CG 27.250 -117 L HG 1.620 -117 L CD1 26.180 -117 L HD1 0.770 -117 L CD2 23.530 -117 L HD2 0.730 -117 L C 177.430 -118 T N 112.530 -118 T H 8.870 -118 T CA 60.440 -118 T HA 4.410 -118 T CB 71.140 -118 T HB 4.600 -118 T CG2 21.660 -118 T HG2 1.270 -118 T C 175.230 -119 D N 120.320 -119 D H 8.680 -119 D CA 57.940 -119 D HA 4.160 -119 D CB 40.110 -119 D HB3 2.630 -119 D HB2 2.510 -119 D CG 179.840 -119 D C 177.830 -120 A N 119.960 -120 A H 8.150 -120 A CA 54.640 -120 A HA 4.120 -120 A CB 18.140 -120 A HB 1.360 -120 A C 180.730 -121 E N 118.910 -121 E H 7.680 -121 E CA 58.940 -121 E HA 3.950 -121 E CB 30.370 -121 E HB3 2.360 -121 E HB2 1.900 -121 E CG 37.770 -121 E HG3 2.210 -121 E HG2 2.280 -121 E CD 183.240 -121 E C 179.730 -122 V N 121.270 -122 V H 8.210 -122 V CA 67.240 -122 V HA 3.420 -122 V CB 31.330 -122 V HB 2.150 -122 V CG2 22.000 -122 V HG2 0.820 -122 V CG1 24.450 -122 V HG1 0.910 -122 V C 177.030 -123 D N 118.690 -123 D H 8.270 -123 D CA 57.540 -123 D HA 4.190 -123 D CB 39.740 -123 D HB3 2.520 -123 D HB2 2.780 -123 D CG 179.840 -123 D C 179.230 -124 E N 117.790 -124 E H 7.480 -124 E CA 58.940 -124 E HA 3.980 -124 E CB 29.330 -124 E HB3 2.040 -124 E HB2 2.040 -124 E CG 35.550 -124 E HG3 2.270 -124 E HG2 2.300 -124 E CD 183.240 -124 E C 179.180 -125 L N 120.000 -125 L H 7.780 -125 L CA 57.440 -125 L HA 4.050 -125 L CB 42.410 -125 L HB3 2.010 -125 L HB2 1.500 -125 L CG 26.670 -125 L HG 1.850 -125 L CD1 25.960 -125 L HD1 0.820 -125 L CD2 23.460 -125 L HD2 0.760 -125 L C 178.830 -126 L N 115.410 -126 L H 7.830 -126 L CA 55.540 -126 L HA 4.100 -126 L CB 41.600 -126 L HB3 1.710 -126 L HB2 1.480 -126 L CG 27.180 -126 L CD1 25.650 -126 L HD1 0.670 -126 L CD2 23.140 -126 L HD2 0.550 -126 L C 178.330 -127 K N 120.400 -127 K H 7.360 -127 K CA 58.840 -127 K HA 4.010 -127 K HB3 1.830 -127 K HB2 1.800 -127 K CG 25.110 -127 K HG3 1.390 -127 K HG2 1.250 -127 K CD 28.900 -127 K HD3 1.660 -127 K CE 41.710 -127 K HE3 2.930 -127 K C 177.730 -128 G N 108.330 -128 G H 8.290 -128 G CA 44.940 -128 G HA3 3.830 -128 G HA2 4.030 -128 G C 173.930 -129 V N 119.860 -129 V H 7.320 -129 V CA 61.440 -129 V HA 4.100 -129 V CB 32.790 -129 V HB 2.050 -129 V CG2 22.130 -129 V HG2 1.020 -129 V CG1 21.480 -129 V HG1 0.890 -129 V C 174.830 -130 E N 127.000 -130 E H 8.590 -130 E CA 56.440 -130 E HA 4.200 -130 E CB 29.840 -130 E HB3 1.910 -130 E HB2 1.910 -130 E CG 36.220 -130 E HG3 2.050 -130 E HG2 2.050 -130 E CD 184.040 -130 E C 174.930 -131 V N 125.070 -131 V H 8.200 -131 V CA 60.700 -131 V HA 4.230 -131 V CB 33.170 -131 V HB 1.830 -131 V CG2 21.030 -131 V HG2 0.870 -131 V CG1 20.280 -131 V HG1 0.780 -131 V C 176.230 -132 D N 125.970 -132 D H 8.730 -132 D CA 52.840 -132 D HA 4.630 -132 D CB 41.130 -132 D HB3 3.300 -132 D HB2 2.720 -132 D CG 179.760 -132 D C 178.530 -133 S N 112.810 -133 S H 8.350 -133 S CA 60.820 -133 S HA 4.130 -133 S CB 62.990 -133 S HB3 3.910 -133 S HB2 3.910 -133 S C 174.930 -134 N N 118.900 -134 N H 8.390 -134 N CA 52.440 -134 N HA 4.890 -134 N HB3 2.830 -134 N HB2 2.830 -134 N CG 177.560 -134 N ND2 116.400 -134 N HD21 8.140 -134 N HD22 6.760 -134 N C 175.430 -135 G N 109.070 -135 G H 8.330 -135 G CA 45.800 -135 G HA3 3.560 -135 G HA2 4.080 -135 G C 174.030 -136 E N 118.750 -136 E H 8.230 -136 E CA 55.040 -136 E HA 4.860 -136 E CB 33.020 -136 E HB3 2.180 -136 E HB2 1.640 -136 E CG 36.880 -136 E HG3 2.030 -136 E HG2 1.630 -136 E CD 182.340 -136 E C 175.030 -137 I N 116.100 -137 I H 8.920 -137 I CA 58.740 -137 I HA 4.440 -137 I CB 42.500 -137 I HB 1.510 -137 I CG1 27.460 -137 I HG13 1.380 -137 I HG12 0.870 -137 I CD1 15.680 -137 I HD1 0.510 -137 I CG2 18.880 -137 I HG2 0.610 -137 I C 174.630 -138 D N 123.020 -138 D H 8.430 -138 D CA 52.640 -138 D HA 4.760 -138 D CB 40.830 -138 D HB3 2.880 -138 D HB2 2.350 -138 D CG 179.340 -138 D C 176.430 -139 Y N 125.040 -139 Y H 7.470 -139 Y CA 59.440 -139 Y HA 4.130 -139 Y CB 36.740 -139 Y HB3 2.210 -139 Y HB2 2.160 -139 Y CD1 131.960 -139 Y HD1 6.530 -139 Y CE1 117.490 -139 Y HE1 6.630 -139 Y CE2 117.490 -139 Y HE2 6.630 -139 Y CD2 131.960 -139 Y HD2 6.530 -139 Y C 176.230 -140 K N 125.010 -140 K H 8.120 -140 K CA 60.540 -140 K HA 3.890 -140 K CB 31.130 -140 K HB3 1.710 -140 K HB2 1.710 -140 K CG 25.820 -140 K HG3 1.280 -140 K HG2 1.190 -140 K CD 28.860 -140 K HD3 1.580 -140 K CE 41.460 -140 K HE3 2.880 -140 K HE2 2.880 -140 K C 178.730 -141 K N 119.660 -141 K H 7.700 -141 K CA 58.640 -141 K HA 3.950 -141 K CB 32.190 -141 K HB3 1.640 -141 K HB2 1.750 -141 K CG 24.930 -141 K HG3 1.390 -141 K HG2 1.390 -141 K CD 28.760 -141 K HD3 1.610 -141 K CE 41.770 -141 K HE3 3.050 -141 K C 177.630 -142 F N 118.340 -142 F H 7.680 -142 F CA 61.340 -142 F HA 4.170 -142 F CB 39.520 -142 F HB3 3.060 -142 F HB2 3.060 -142 F HD1 7.040 -142 F HE1 6.780 -142 F HE2 6.780 -142 F HD2 7.040 -142 F C 177.030 -143 I N 118.900 -143 I H 8.410 -143 I CA 65.040 -143 I HA 3.300 -143 I CB 38.260 -143 I HB 1.960 -143 I CG1 29.620 -143 I HG13 1.990 -143 I HG12 1.030 -143 I CD1 14.760 -143 I HD1 0.910 -143 I CG2 18.070 -143 I HG2 0.910 -143 I C 176.730 -144 E N 116.470 -144 E H 7.610 -144 E CA 59.040 -144 E HA 3.860 -144 E CB 29.760 -144 E HB3 1.950 -144 E HB2 1.950 -144 E CG 36.170 -144 E HG3 2.340 -144 E HG2 2.340 -144 E CD 183.440 -144 E C 178.030 -145 D N 115.840 -145 D H 8.390 -145 D CA 56.040 -145 D HA 4.460 -145 D CB 41.000 -145 D HB3 2.500 -145 D HB2 2.690 -145 D CG 179.060 -145 D C 177.630 -146 V N 117.350 -146 V H 7.750 -146 V CA 64.140 -146 V HA 3.850 -146 V CB 32.350 -146 V HB 1.350 -146 V CG2 21.950 -146 V HG2 0.620 -146 V CG1 21.550 -146 V HG1 0.590 -146 V C 176.730 -147 L N 117.350 -147 L H 7.290 -147 L CA 56.040 -147 L HA 4.070 -147 L CB 41.470 -147 L HB3 1.390 -147 L HB2 1.530 -147 L CG 26.310 -147 L CD1 25.170 -147 L HD1 0.650 -147 L CD2 22.830 -147 L HD2 0.620 -147 L C 177.230 -148 R N 117.500 -148 R H 7.530 -148 R CA 56.140 -148 R HA 4.200 -148 R CB 29.470 -148 R HB3 1.840 -148 R HB2 1.800 -148 R CG 27.110 -148 R HG3 1.530 -148 R HG2 1.530 -148 R CD 43.280 -148 R HD3 3.130 -148 R HD2 3.130 -148 R C 175.130 -149 Q H 7.530 -149 Q HA 4.060 -149 Q HB3 1.780 -149 Q HB2 2.090 -149 Q CG 34.220 -149 Q HG3 2.200 -149 Q HG2 2.200 -149 Q CD 180.770 -149 Q NE2 113.050 -149 Q HE21 7.410 -149 Q HE22 6.720 - -S2 -16 0.822210631884 K -46 0.907868235291 I -51 0.878408906571 S -57 0.270095420512 S -78 0.706623850099 T -125 0.826475884502 L -140 0.909138174028 K - -pH -6.90 diff --git a/train_model/shifts/R060_bmr6375.tab b/train_model/shifts/R060_bmr6375.tab deleted file mode 100644 index a13961d..0000000 --- a/train_model/shifts/R060_bmr6375.tab +++ /dev/null @@ -1,1007 +0,0 @@ -DATA SEQUENCE SGPRALSRNQPQYPARAQALRIEGQVKVKFDVTPDGRVDNVQILSAKPANMFEREVKNAMRRWRYEPGKPGSGIVVNILFKINGTTEIQ - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -151 S N 115.210 -151 S H 8.300 -151 S CA 57.940 -151 S HA 4.510 -151 S CB 63.990 -151 S HB3 3.910 -151 S HB2 3.910 -151 S C 174.490 -152 G N 110.120 -152 G H 8.210 -152 G CA 44.630 -152 G HA3 4.060 -152 G HA2 4.180 -153 P CA 63.380 -153 P HA 4.630 -153 P CB 32.680 -153 P HB3 1.890 -153 P HB2 2.420 -153 P CG 26.790 -153 P HG3 1.790 -153 P HG2 1.790 -153 P CD 49.500 -153 P HD3 3.610 -153 P HD2 3.550 -153 P C 176.540 -154 R N 123.330 -154 R H 9.070 -154 R CA 54.950 -154 R HA 4.650 -154 R CB 32.680 -154 R HB3 1.830 -154 R HB2 1.710 -154 R CG 27.570 -154 R HG3 1.670 -154 R HG2 1.550 -154 R CD 43.270 -154 R HD3 3.210 -154 R HD2 3.210 -154 R C 174.170 -155 A N 129.300 -155 A H 8.710 -155 A CA 52.600 -155 A HA 2.940 -155 A CB 17.770 -155 A HB 0.670 -155 A C 176.540 -156 L N 121.730 -156 L H 8.680 -156 L CA 55.410 -156 L HA 4.440 -156 L CB 43.460 -156 L HB3 1.370 -156 L HB2 1.310 -156 L CG 27.050 -156 L HG 1.410 -156 L CD1 22.420 -156 L HD1 0.830 -156 L CD2 25.880 -156 L HD2 0.830 -156 L C 177.440 -157 S N 111.770 -157 S H 7.920 -157 S CA 57.560 -157 S HA 4.290 -157 S CB 63.860 -157 S HB3 3.680 -157 S HB2 3.650 -158 R CA 54.010 -158 R HA 3.670 -158 R CB 30.800 -158 R HB3 1.090 -158 R HB2 -0.420 -158 R CG 25.180 -158 R HG3 0.620 -158 R HG2 0.420 -158 R CD 43.230 -158 R HD3 2.590 -158 R HD2 1.550 -158 R C 175.140 -159 N N 119.760 -159 N H 8.070 -159 N CA 54.010 -159 N HA 4.410 -159 N CB 38.070 -159 N HB3 2.770 -159 N HB2 2.680 -159 N ND2 113.580 -159 N HD21 7.170 -159 N HD22 7.850 -159 N C 175.330 -160 Q N 121.480 -160 Q H 8.830 -160 Q CA 54.240 -160 Q HA 4.230 -160 Q CB 27.520 -160 Q HB3 2.190 -160 Q HB2 1.860 -160 Q CG 33.620 -160 Q HG3 2.450 -160 Q HG2 2.450 -160 Q NE2 111.710 -160 Q HE21 7.520 -160 Q HE22 6.640 -160 Q C 174.710 -161 P CA 62.210 -161 P HA 4.490 -161 P CB 31.740 -161 P HB3 2.150 -161 P HB2 2.040 -161 P CG 27.990 -161 P HG3 1.930 -161 P HG2 1.790 -161 P CD 49.440 -161 P HD3 3.550 -161 P HD2 3.750 -161 P C 174.850 -162 Q N 121.310 -162 Q H 8.720 -162 Q CA 55.410 -162 Q HA 4.240 -162 Q CB 29.400 -162 Q HB3 2.040 -162 Q HB2 1.970 -162 Q CG 33.930 -162 Q HG3 2.420 -162 Q HG2 2.420 -162 Q NE2 113.080 -162 Q HE21 7.620 -162 Q HE22 6.960 -162 Q C 173.960 -163 Y N 125.480 -163 Y H 8.690 -163 Y CA 55.380 -163 Y HA 4.830 -163 Y CB 39.720 -163 Y HB3 3.360 -163 Y HB2 2.880 -163 Y HD1 7.160 -163 Y HE1 7.070 -163 Y HE2 7.070 -163 Y HD2 7.160 -163 Y C 175.220 -164 P CA 63.150 -164 P HA 4.430 -164 P CB 32.210 -164 P HB3 2.440 -164 P HB2 1.840 -164 P CG 27.310 -164 P HG3 1.950 -164 P HG2 1.950 -164 P CD 50.730 -164 P HD3 4.250 -164 P HD2 3.300 -164 P C 177.410 -165 A N 127.800 -165 A H 8.850 -165 A CA 55.410 -165 A HA 4.180 -165 A CB 18.380 -165 A HB 1.500 -165 A C 180.750 -166 R N 117.010 -166 R H 8.930 -166 R CA 58.460 -166 R HA 4.140 -166 R CB 29.630 -166 R HB3 1.830 -166 R HB2 1.730 -166 R CG 26.520 -166 R HG3 1.660 -166 R HG2 1.660 -166 R CD 43.080 -166 R HD3 3.190 -166 R HD2 3.190 -166 R C 177.380 -167 A N 118.700 -167 A H 6.990 -167 A CA 54.010 -167 A HA 4.120 -167 A CB 19.320 -167 A HB 1.390 -167 A C 179.020 -168 Q N 118.230 -168 Q H 8.040 -168 Q CA 58.680 -168 Q HA 4.010 -168 Q CB 28.460 -168 Q HB3 2.170 -168 Q HB2 2.040 -168 Q CG 34.090 -168 Q HG3 2.310 -168 Q HG2 2.140 -168 Q NE2 111.370 -168 Q HE21 7.300 -168 Q HE22 6.860 -168 Q C 178.720 -169 A N 120.360 -169 A H 8.000 -169 A CA 54.240 -169 A HA 4.160 -169 A CB 18.380 -169 A HB 1.490 -169 A C 179.030 -170 L N 115.900 -170 L H 7.460 -170 L CA 54.950 -170 L HA 4.290 -170 L CB 42.990 -170 L HB3 1.730 -170 L HB2 1.680 -170 L CG 25.180 -170 L HG 1.680 -170 L CD1 22.370 -170 L HD1 0.880 -170 L CD2 22.200 -170 L HD2 0.880 -170 L C 176.120 -171 R N 117.020 -171 R H 7.910 -171 R CA 56.820 -171 R HA 4.050 -171 R CB 27.290 -171 R HB3 2.110 -171 R HB2 1.650 -171 R CG 27.760 -171 R HG3 1.900 -171 R HG2 1.900 -171 R CD 43.460 -171 R HD3 3.240 -171 R HD2 3.240 -171 R C 174.580 -172 I N 116.750 -172 I H 7.950 -172 I CA 60.340 -172 I HA 4.420 -172 I CB 40.650 -172 I HB 1.840 -172 I CG1 27.050 -172 I HG13 1.510 -172 I HG12 1.200 -172 I CD1 13.460 -172 I HD1 0.860 -172 I CG2 17.940 -172 I HG2 0.980 -172 I C 175.400 -173 E N 124.540 -173 E H 8.330 -173 E CA 54.810 -173 E HA 4.820 -173 E CB 31.980 -173 E HB3 2.280 -173 E HB2 2.120 -173 E CG 36.640 -173 E HG3 2.340 -173 E HG2 2.270 -173 E C 175.590 -174 G N 107.250 -174 G H 8.830 -174 G CA 45.800 -174 G HA3 3.920 -174 G HA2 4.890 -174 G C 172.520 -175 Q N 117.660 -175 Q H 8.680 -175 Q CA 55.180 -175 Q HA 5.540 -175 Q CB 32.440 -175 Q HB3 2.150 -175 Q HB2 2.050 -175 Q CG 33.620 -175 Q HG3 2.310 -175 Q HG2 2.310 -175 Q NE2 112.050 -175 Q HE21 7.540 -175 Q HE22 6.720 -175 Q C 174.900 -176 V N 124.760 -176 V H 9.380 -176 V CA 61.040 -176 V HA 4.930 -176 V CB 35.960 -176 V HB 2.070 -176 V CG2 22.600 -176 V HG2 1.100 -176 V CG1 22.130 -176 V HG1 1.010 -176 V C 172.800 -177 K N 129.650 -177 K H 9.160 -177 K CA 55.410 -177 K HA 5.420 -177 K CB 34.370 -177 K HB3 1.840 -177 K HB2 1.840 -177 K CG 24.940 -177 K HG3 1.330 -177 K HG2 1.460 -177 K CD 29.000 -177 K HD3 1.690 -177 K HD2 1.690 -177 K CE 41.330 -177 K HE3 2.930 -177 K HE2 2.930 -177 K C 175.740 -178 V N 124.970 -178 V H 9.330 -178 V CA 60.100 -178 V HA 5.100 -178 V CB 35.960 -178 V HB 1.940 -178 V CG2 21.430 -178 V HG2 0.960 -178 V CG1 22.600 -178 V HG1 0.950 -178 V C 172.040 -179 K N 125.740 -179 K H 9.060 -179 K CA 53.540 -179 K HA 5.960 -179 K CB 37.130 -179 K HB3 1.750 -179 K HB2 1.600 -179 K CG 24.710 -179 K HG3 1.550 -179 K HG2 1.180 -179 K CD 29.870 -179 K HD3 1.620 -179 K HD2 1.620 -179 K CE 41.820 -179 K HE3 2.860 -179 K HE2 2.860 -179 K C 174.530 -180 F N 121.150 -180 F H 9.100 -180 F CA 56.350 -180 F HA 5.150 -180 F CB 40.880 -180 F HB3 3.090 -180 F HB2 2.970 -180 F HD1 6.900 -180 F HE1 7.000 -180 F HZ 6.860 -180 F HE2 7.000 -180 F HD2 6.900 -180 F C 171.360 -181 D N 116.300 -181 D H 8.800 -181 D CA 52.130 -181 D HA 5.220 -181 D CB 43.230 -181 D HB3 2.890 -181 D HB2 2.410 -181 D C 174.780 -182 V N 119.780 -182 V H 8.760 -182 V CA 61.040 -182 V HA 4.950 -182 V CB 34.090 -182 V HB 1.540 -182 V CG2 21.900 -182 V HG2 0.850 -182 V CG1 20.960 -182 V HG1 0.220 -182 V C 177.730 -183 T N 119.250 -183 T H 9.390 -183 T CA 60.100 -183 T HA 4.940 -183 T CB 68.020 -183 T HB 4.760 -183 T CG2 22.600 -183 T HG2 1.290 -184 P CA 66.200 -184 P HA 4.180 -184 P CB 31.510 -184 P HB3 2.530 -184 P HB2 2.080 -184 P CG 28.460 -184 P HG3 2.270 -184 P HG2 1.920 -184 P CD 51.430 -184 P HD3 4.050 -184 P HD2 3.980 -184 P C 178.040 -185 D N 112.320 -185 D H 8.070 -185 D CA 53.110 -185 D HA 4.840 -185 D CB 39.710 -185 D HB3 2.830 -185 D HB2 2.830 -185 D C 176.100 -186 G N 108.260 -186 G H 8.380 -186 G CA 46.040 -186 G HA3 3.190 -186 G HA2 4.330 -186 G C 173.130 -187 R N 117.730 -187 R H 7.510 -187 R CA 53.760 -187 R HA 4.890 -187 R CB 31.740 -187 R HB3 2.020 -187 R HB2 1.860 -187 R CG 27.990 -187 R HG3 1.590 -187 R HG2 1.590 -187 R CD 42.990 -187 R HD3 3.290 -187 R HD2 3.290 -187 R C 174.910 -188 V N 118.430 -188 V H 8.590 -188 V CA 61.510 -188 V HA 4.960 -188 V CB 32.440 -188 V HB 2.010 -188 V CG2 22.600 -188 V HG2 1.010 -188 V CG1 22.130 -188 V HG1 0.620 -188 V C 175.800 -189 D N 126.250 -189 D H 9.270 -189 D CA 51.900 -189 D HA 5.010 -189 D CB 45.800 -189 D HB3 2.450 -189 D HB2 2.450 -189 D C 174.290 -190 N N 117.590 -190 N H 8.770 -190 N CA 53.070 -190 N HA 4.320 -190 N CB 36.660 -190 N HB3 3.080 -190 N HB2 2.530 -190 N ND2 112.730 -190 N HD21 8.020 -190 N HD22 6.620 -190 N C 173.860 -191 V N 117.320 -191 V H 8.100 -191 V CA 64.090 -191 V HA 4.050 -191 V CB 31.270 -191 V HB 1.910 -191 V CG2 22.370 -191 V HG2 0.770 -191 V CG1 21.660 -191 V HG1 0.700 -191 V C 177.110 -192 Q N 128.990 -192 Q H 9.710 -192 Q CA 54.240 -192 Q HA 4.630 -192 Q CB 31.740 -192 Q HB3 2.030 -192 Q HB2 1.890 -192 Q CG 33.380 -192 Q HG3 2.250 -192 Q HG2 2.150 -192 Q C 174.540 -193 I N 124.530 -193 I H 8.990 -193 I CA 60.810 -193 I HA 4.190 -193 I CB 35.730 -193 I HB 2.170 -193 I CG1 27.520 -193 I HG13 1.520 -193 I HG12 1.390 -193 I CD1 10.830 -193 I HD1 0.750 -193 I CG2 17.910 -193 I HG2 0.910 -193 I C 176.280 -194 L N 130.360 -194 L H 9.190 -194 L CA 56.350 -194 L HA 4.370 -194 L CB 42.520 -194 L HB3 1.590 -194 L HB2 1.590 -194 L CG 26.590 -194 L HG 1.730 -194 L CD1 26.350 -194 L HD1 0.910 -194 L CD2 22.130 -194 L HD2 0.820 -194 L C 177.820 -195 S N 110.370 -195 S H 7.760 -195 S CA 57.760 -195 S HA 4.570 -195 S CB 64.300 -195 S HB3 3.860 -195 S HB2 3.800 -195 S C 172.080 -196 A N 126.580 -196 A H 8.420 -196 A CA 52.040 -196 A HA 5.160 -196 A CB 22.370 -196 A HB 1.500 -197 K N 122.500 -197 K H 8.520 -197 K CA 56.350 -197 K HA 4.300 -197 K CB 36.190 -197 K HB3 1.880 -197 K HB2 1.830 -198 P CA 62.840 -198 P HA 4.890 -198 P CB 34.320 -198 P HB3 2.550 -198 P HB2 2.030 -198 P CG 25.650 -198 P HG3 2.020 -198 P HG2 1.780 -198 P CD 50.490 -198 P HD3 3.950 -198 P HD2 3.720 -198 P C 175.400 -199 A N 122.530 -199 A H 8.560 -199 A CA 52.370 -199 A HA 4.120 -199 A CB 20.020 -199 A HB 1.470 -199 A C 177.400 -200 N N 117.420 -200 N H 10.030 -200 N CA 54.320 -200 N HA 4.410 -200 N CB 36.380 -200 N HB3 2.930 -200 N HB2 2.930 -200 N ND2 114.270 -200 N HD21 7.590 -200 N HD22 6.960 -201 M N 117.380 -201 M H 8.390 -201 M CA 56.820 -201 M HA 4.420 -201 M CB 34.320 -201 M HB3 1.340 -201 M HB2 0.910 -201 M CG 31.510 -201 M HG3 1.480 -201 M HG2 1.100 -201 M CE 16.510 -201 M HE 1.790 -201 M C 175.670 -202 F N 116.630 -202 F H 9.010 -202 F CA 58.230 -202 F HA 4.400 -202 F CB 41.590 -202 F HB3 2.750 -202 F HB2 2.300 -202 F HD1 6.170 -202 F HE1 6.590 -202 F HZ 6.850 -202 F HE2 6.590 -202 F HD2 6.170 -202 F C 176.070 -203 E N 119.860 -203 E H 10.050 -203 E CA 63.350 -203 E HA 3.510 -203 E CB 28.690 -203 E HB3 2.180 -203 E HB2 1.840 -203 E CG 37.790 -203 E HG3 2.770 -203 E HG2 2.050 -204 R N 117.720 -204 R H 8.370 -204 R CA 59.630 -204 R HA 3.900 -204 R CB 29.630 -204 R HB3 1.850 -204 R HB2 1.830 -204 R CG 27.050 -204 R HG3 1.650 -204 R HG2 1.540 -204 R CD 43.000 -204 R HD3 3.200 -204 R HD2 3.200 -205 E N 118.230 -205 E H 8.340 -205 E CA 59.160 -205 E HA 4.310 -205 E CB 28.230 -205 E HB3 2.480 -205 E HB2 2.140 -205 E CG 36.660 -205 E HG3 2.640 -205 E HG2 2.380 -206 V N 120.430 -206 V H 8.270 -206 V CA 68.310 -206 V HA 3.450 -206 V CB 31.510 -206 V HB 2.280 -206 V CG2 24.240 -206 V HG2 1.260 -206 V CG1 22.130 -206 V HG1 0.790 -206 V C 176.510 -207 K N 118.300 -207 K H 8.220 -207 K CA 61.040 -207 K HA 3.610 -207 K CB 31.980 -207 K HB3 1.800 -207 K HB2 1.800 -207 K CG 26.590 -207 K HG3 1.620 -207 K HG2 1.190 -207 K CD 29.630 -207 K HD3 1.620 -207 K HD2 1.620 -207 K CE 41.820 -207 K HE3 2.780 -207 K HE2 2.780 -207 K C 179.180 -208 N N 115.920 -208 N H 8.440 -208 N CA 55.410 -208 N HA 4.340 -208 N CB 37.840 -208 N HB3 2.870 -208 N HB2 2.820 -208 N ND2 111.200 -208 N HD21 7.610 -208 N HD22 6.830 -208 N C 177.890 -209 A N 120.950 -209 A H 7.620 -209 A CA 54.710 -209 A HA 4.120 -209 A CB 17.910 -209 A HB 1.420 -209 A C 179.610 -210 M N 114.220 -210 M H 7.660 -210 M CA 58.460 -210 M HA 1.980 -210 M CB 33.150 -210 M HB3 1.280 -210 M HB2 1.160 -210 M CG 31.040 -210 M HG3 -0.300 -210 M HG2 1.910 -210 M CE 17.440 -210 M HE 0.960 -210 M C 177.860 -211 R N 115.440 -211 R H 7.120 -211 R CA 58.460 -211 R HA 4.180 -211 R CB 30.340 -211 R HB3 1.920 -211 R HB2 1.920 -211 R CG 27.520 -211 R HG3 1.780 -211 R HG2 1.880 -211 R CD 43.340 -211 R HD3 3.260 -211 R HD2 3.260 -211 R C 177.490 -212 R N 114.480 -212 R H 7.610 -212 R CA 55.410 -212 R HA 4.530 -212 R CB 30.800 -212 R HB3 2.210 -212 R HB2 2.030 -212 R CG 27.520 -212 R HG3 1.780 -212 R HG2 1.670 -212 R CD 43.460 -212 R HD3 3.230 -212 R HD2 3.230 -212 R C 177.080 -213 W N 121.770 -213 W H 7.720 -213 W CA 57.290 -213 W HA 5.080 -213 W CB 30.340 -213 W HB3 3.620 -213 W HB2 3.100 -213 W HD1 7.230 -213 W NE1 128.450 -213 W HE1 10.600 -213 W HZ2 7.480 -213 W HH2 7.090 -213 W HZ3 6.840 -213 W HE3 7.380 -213 W C 176.590 -214 R N 119.280 -214 R H 9.160 -214 R CA 54.240 -214 R HA 5.240 -214 R CB 33.850 -214 R HB3 2.000 -214 R HB2 1.840 -214 R CG 26.820 -214 R HG3 1.840 -214 R HG2 1.840 -214 R CD 42.760 -214 R HD3 3.360 -214 R HD2 3.400 -214 R C 174.470 -215 Y N 126.400 -215 Y H 9.750 -215 Y CA 56.390 -215 Y HA 4.780 -215 Y CB 41.820 -215 Y HB3 3.410 -215 Y HB2 2.570 -215 Y HD1 6.900 -215 Y HE1 6.700 -215 Y HE2 6.700 -215 Y HD2 6.900 -215 Y C 174.660 -216 E N 121.320 -216 E H 9.020 -216 E CA 55.370 -216 E HA 4.340 -216 E CB 30.800 -216 E HB3 2.030 -216 E HB2 2.110 -216 E CG 35.960 -216 E HG3 2.460 -216 E HG2 2.410 -217 P CA 62.910 -217 P HA 4.330 -217 P CB 32.440 -217 P HB3 2.270 -217 P HB2 2.060 -217 P CG 27.520 -217 P HG3 2.110 -217 P HG2 2.020 -217 P CD 51.430 -217 P HD3 3.790 -217 P HD2 4.020 -217 P C 176.440 -218 G N 107.930 -218 G H 9.080 -218 G CA 45.340 -218 G HA3 3.880 -218 G HA2 4.190 -218 G C 174.080 -219 K N 120.610 -219 K H 8.410 -219 K CA 53.850 -219 K HA 4.760 -219 K CB 34.090 -219 K HB3 1.690 -219 K HB2 1.750 -219 K CG 24.940 -219 K HG3 1.260 -219 K HG2 1.260 -219 K CD 29.630 -219 K HD3 1.700 -219 K HD2 1.560 -219 K CE 42.520 -219 K HE3 2.970 -219 K HE2 2.970 -220 P CA 62.600 -220 P HA 4.220 -220 P CB 33.850 -220 P HB3 2.130 -220 P HB2 1.640 -220 P CG 26.800 -220 P HG3 1.950 -220 P HG2 1.950 -220 P CD 50.050 -220 P HD3 3.190 -220 P HD2 3.680 -220 P C 176.770 -221 G N 103.780 -221 G H 8.320 -221 G CA 46.040 -221 G HA3 3.610 -221 G HA2 4.330 -221 G C 171.290 -222 S N 115.680 -222 S H 8.590 -222 S CA 56.120 -222 S HA 5.190 -222 S CB 65.020 -222 S HB3 3.670 -222 S HB2 3.670 -222 S C 174.680 -223 G N 114.320 -223 G H 8.900 -223 G CA 47.450 -223 G HA3 3.510 -223 G HA2 3.710 -223 G C 174.440 -224 I N 123.730 -224 I H 8.650 -224 I CA 61.040 -224 I HA 3.580 -224 I CB 36.430 -224 I HB 0.400 -224 I CG1 28.230 -224 I HG13 0.940 -224 I HG12 0.940 -224 I CD1 12.760 -224 I HD1 0.520 -224 I CG2 19.790 -224 I HG2 0.610 -224 I C 174.200 -225 V N 122.940 -225 V H 7.840 -225 V CA 60.340 -225 V HA 5.470 -225 V CB 34.550 -225 V HB 1.850 -225 V CG2 21.430 -225 V HG2 0.880 -225 V CG1 21.320 -225 V HG1 0.880 -225 V C 177.400 -226 V N 122.600 -226 V H 9.080 -226 V CA 59.400 -226 V HA 4.890 -226 V CB 36.430 -226 V HB 2.270 -226 V CG2 21.840 -226 V HG2 1.210 -226 V CG1 21.900 -226 V HG1 1.210 -226 V C 172.730 -227 N N 121.910 -227 N H 8.890 -227 N CA 51.900 -227 N HA 5.630 -227 N CB 42.050 -227 N HB3 2.680 -227 N HB2 2.600 -227 N ND2 111.710 -227 N HD21 7.450 -227 N HD22 6.650 -227 N C 173.670 -228 I N 123.350 -228 I H 9.520 -228 I CA 59.990 -228 I HA 4.810 -228 I CB 39.010 -228 I HB 1.870 -228 I CG1 28.230 -228 I HG13 1.700 -228 I HG12 1.180 -228 I CD1 14.630 -228 I HD1 0.960 -228 I CG2 18.620 -228 I HG2 0.410 -228 I C 174.190 -229 L N 127.100 -229 L H 9.000 -229 L CA 53.770 -229 L HA 4.870 -229 L CB 43.460 -229 L HB3 1.540 -229 L HB2 1.540 -229 L CG 28.230 -229 L HG 1.530 -229 L CD1 24.480 -229 L HD1 0.820 -229 L CD2 24.480 -229 L HD2 0.820 -229 L C 175.020 -230 F N 121.780 -230 F H 8.700 -230 F CA 56.590 -230 F HA 4.460 -230 F CB 39.010 -230 F HB3 2.390 -230 F HB2 1.950 -230 F HD1 6.250 -230 F HE1 7.040 -230 F HZ 6.800 -230 F HE2 7.040 -230 F HD2 6.250 -231 K N 121.780 -231 K H 8.700 -231 K CA 55.560 -231 K HA 4.770 -231 K CB 33.850 -231 K HB3 1.930 -231 K HB2 1.930 -231 K CG 25.410 -231 K HG3 1.360 -231 K HG2 1.270 -231 K CD 28.690 -231 K HD3 1.580 -231 K HD2 1.580 -231 K CE 42.290 -231 K HE3 2.800 -231 K HE2 2.800 -231 K C 178.710 -232 I N 119.570 -232 I H 8.990 -232 I CA 62.910 -232 I HA 4.000 -232 I CB 38.770 -232 I HB 1.850 -232 I CG1 28.690 -232 I HG13 1.430 -232 I HG12 1.260 -232 I CD1 13.930 -232 I HD1 0.900 -232 I CG2 17.210 -232 I HG2 0.910 -232 I C 175.680 -233 N N 116.870 -233 N H 7.600 -233 N CA 52.130 -233 N HA 4.610 -233 N CB 37.130 -233 N HB3 3.280 -233 N HB2 2.840 -233 N ND2 111.030 -233 N HD21 7.710 -233 N HD22 6.870 -233 N C 176.050 -234 G N 107.320 -234 G H 8.310 -234 G CA 45.340 -234 G HA3 2.990 -234 G HA2 3.970 -234 G C 173.940 -235 T N 110.540 -235 T H 7.300 -235 T CA 60.340 -235 T HA 4.750 -235 T CB 71.590 -235 T HB 4.330 -235 T CG2 21.430 -235 T HG2 1.110 -235 T C 172.800 -236 T N 110.240 -236 T H 8.090 -236 T CA 59.400 -236 T HA 5.320 -236 T CB 71.820 -236 T HB 3.620 -236 T CG2 22.830 -236 T HG2 0.690 -236 T C 174.200 -237 E N 120.410 -237 E H 8.560 -237 E CA 55.180 -237 E HA 4.590 -237 E CB 34.320 -237 E HB3 1.870 -237 E HB2 1.870 -237 E CG 36.190 -237 E HG3 2.040 -237 E HG2 2.200 -237 E C 173.880 -238 I N 124.550 -238 I H 8.710 -238 I CA 61.040 -238 I HA 4.510 -238 I CB 39.480 -238 I HB 1.630 -238 I CG1 27.520 -238 I HG13 0.900 -238 I HG12 1.640 -238 I CD1 15.100 -238 I HD1 0.710 -238 I CG2 18.150 -238 I HG2 0.770 -238 I C 175.110 -239 Q N 132.230 -239 Q H 9.200 -239 Q CA 57.520 -239 Q HA 4.420 -239 Q CB 31.270 -239 Q HB3 2.140 -239 Q HB2 2.020 -239 Q CG 34.090 -239 Q HG3 2.300 -239 Q HG2 2.250 -239 Q NE2 111.540 -239 Q HE21 7.530 -239 Q HE22 6.710 -239 Q C 180.300 - -S2 - -pH -7.00 diff --git a/train_model/shifts/R061_bmr6416.tab b/train_model/shifts/R061_bmr6416.tab deleted file mode 100644 index 50d4761..0000000 --- a/train_model/shifts/R061_bmr6416.tab +++ /dev/null @@ -1,2115 +0,0 @@ -DATA SEQUENCE AAPDEITTAWPVNVGLNPHLYNQMAQSMVYEPLVKYQADGSVIPWLAKSWTHSDGKTWTFTLRDDVKFSNGEPFDAEAAAENFRAVLDNRLANQIVDVKALSKTELQITLKSAYYELALRPFRFIAPSQFKMNGIKAPIGTGPWILQESKLNQYDVFVRNENYWGEKPAIKKITFNVIPTTRAVAFETGDIDLLYGNEGDTFARFSQNPAYHTQLSIETVMLALNTAKAPTNELAVREALNYAVNKKSLIDNALYGTQQVADTLFAPSVPYANLGLKPSQYDPQKAKALLEKAGWTLGKDIREKNGQPLRIELSFIGTDALKSMAEIIRADMRQIGADVSLIGEEESSIYARQRDGRFGMIFHGASMRADFQAQQGLADKPLIDKEIGEVLATETQRQALYRDILTRLHDEAVYLPISVVSKPELGNIPYAPFEQIKPVK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 A C 174.550 -1 A CA 54.700 -2 A H 6.850 -2 A N 120.170 -2 A C 176.850 -2 A CA 54.720 -2 A CB 18.630 -3 P C 176.360 -3 P CA 64.090 -3 P CB 31.750 -4 D H 8.090 -4 D N 115.220 -4 D C 174.520 -4 D CA 53.220 -4 D CB 40.340 -5 E H 7.460 -5 E N 118.350 -5 E C 175.580 -5 E CA 54.870 -5 E CB 32.090 -6 I H 8.110 -6 I N 115.900 -6 I C 175.790 -6 I CA 59.380 -6 I CB 42.820 -7 T H 9.470 -7 T N 122.680 -7 T C 173.580 -7 T CA 61.670 -7 T CB 70.140 -8 T H 9.220 -8 T N 123.800 -8 T C 171.840 -8 T CA 58.810 -8 T CB 70.270 -9 A H 8.740 -9 A N 123.100 -9 A C 174.640 -9 A CA 50.730 -9 A CB 24.180 -10 W H 8.680 -10 W N 120.490 -10 W C 175.010 -10 W CA 55.010 -10 W CB 34.730 -11 P C 174.700 -11 P CA 64.730 -11 P CB 32.740 -12 V H 6.950 -12 V N 106.580 -12 V C 174.800 -12 V CA 58.900 -12 V CB 37.010 -13 N H 8.110 -13 N N 115.550 -13 N C 176.940 -13 N CA 55.090 -13 N CB 41.120 -14 V H 8.990 -14 V N 112.460 -14 V C 175.370 -14 V CA 65.040 -14 V CB 31.230 -15 G H 7.160 -15 G N 106.350 -15 G C 171.960 -15 G CA 43.910 -17 L H 7.690 -17 L N 110.660 -17 L C 175.420 -17 L CA 55.210 -17 L CB 37.930 -18 N H 7.270 -18 N N 120.990 -18 N C 175.540 -18 N CA 50.540 -18 N CB 39.520 -19 P C 175.350 -19 P CA 64.190 -19 P CB 30.360 -20 H H 7.490 -20 H N 115.300 -20 H C 175.090 -20 H CA 53.150 -20 H CB 32.940 -21 L H 6.320 -21 L N 119.060 -21 L C 173.830 -21 L CA 52.290 -21 L CB 45.260 -22 Y H 7.450 -22 Y N 117.850 -22 Y C 176.420 -22 Y CA 56.830 -22 Y CB 37.230 -25 N C 174.790 -25 N CA 54.690 -25 N CB 37.180 -26 Q H 8.670 -26 Q N 107.950 -26 Q C 173.700 -26 Q CA 58.570 -26 Q CB 28.000 -27 M H 7.700 -27 M N 118.610 -27 M C 174.720 -27 M CA 54.560 -27 M CB 33.550 -29 A C 180.070 -29 A CA 52.730 -30 Q H 7.400 -30 Q N 119.880 -30 Q C 178.140 -30 Q CA 60.540 -30 Q CB 27.930 -31 S H 7.850 -31 S N 112.250 -31 S C 175.030 -31 S CA 62.150 -31 S CB 63.240 -32 M H 7.090 -32 M N 120.740 -32 M C 175.360 -32 M CA 59.140 -32 M CB 34.580 -33 V H 6.470 -33 V N 116.310 -33 V C 175.880 -33 V CA 63.350 -33 V CB 35.050 -34 Y H 8.260 -34 Y N 118.010 -34 Y C 176.960 -34 Y CA 56.110 -34 Y CB 40.530 -35 E H 9.590 -35 E N 119.890 -35 E C 172.370 -35 E CA 53.850 -35 E CB 33.980 -36 P C 177.500 -36 P CA 61.160 -36 P CB 35.490 -37 L H 9.970 -37 L N 116.250 -37 L C 176.920 -37 L CA 58.510 -37 L CB 42.750 -38 V H 6.750 -38 V N 105.990 -38 V C 172.390 -38 V CA 58.370 -38 V CB 34.430 -39 K H 8.590 -39 K N 118.460 -39 K C 176.610 -39 K CA 54.310 -39 K CB 36.060 -40 Y H 8.740 -40 Y N 126.130 -40 Y C 174.410 -40 Y CA 59.570 -40 Y CB 39.560 -41 Q H 7.810 -41 Q N 125.750 -41 Q C 174.840 -41 Q CA 53.790 -41 Q CB 31.880 -42 A H 8.310 -42 A N 119.810 -42 A C 178.240 -42 A CA 54.650 -42 A CB 18.400 -43 D H 7.520 -43 D N 115.450 -43 D C 177.070 -43 D CA 53.680 -43 D CB 39.440 -44 G H 8.080 -44 G N 109.950 -44 G C 173.940 -44 G CA 44.990 -45 S H 7.590 -45 S N 117.230 -45 S C 171.970 -45 S CA 58.000 -45 S CB 65.090 -46 V H 7.590 -46 V N 107.310 -46 V C 176.490 -46 V CA 58.940 -46 V CB 34.650 -47 I H 8.820 -47 I N 115.690 -47 I C 173.880 -47 I CA 58.370 -47 I CB 38.910 -48 P C 175.810 -48 P CA 64.890 -48 P CB 33.190 -49 W H 8.300 -49 W N 127.600 -49 W C 173.600 -49 W CA 58.700 -49 W CB 29.740 -50 L H 7.570 -50 L N 120.870 -50 L C 177.850 -50 L CA 58.160 -50 L CB 41.000 -51 A H 9.350 -51 A N 117.930 -51 A C 175.450 -51 A CA 51.370 -51 A CB 20.720 -52 K H 8.940 -52 K N 120.380 -52 K C 176.890 -52 K CA 57.830 -52 K CB 33.800 -53 S H 8.050 -53 S N 109.760 -53 S C 172.620 -53 S CA 58.070 -53 S CB 63.980 -54 W H 7.610 -54 W N 117.030 -54 W C 174.330 -54 W CA 56.610 -54 W CB 30.850 -55 T H 8.340 -55 T N 111.220 -55 T C 172.280 -55 T CA 59.620 -55 T CB 71.470 -56 H H 7.660 -56 H N 115.600 -56 H C 174.820 -56 H CA 53.090 -56 H CB 30.120 -57 S H 8.480 -57 S N 115.890 -57 S C 177.690 -57 S CA 57.890 -57 S CB 64.140 -59 D C 177.150 -59 D CA 53.610 -60 G H 7.880 -60 G N 106.820 -60 G C 175.140 -60 G CA 45.870 -61 K H 7.760 -61 K N 117.660 -61 K C 175.960 -61 K CA 58.580 -61 K CB 32.740 -62 T H 7.750 -62 T N 115.440 -62 T C 174.120 -62 T CA 63.190 -62 T CB 69.320 -63 W H 9.540 -63 W N 132.940 -63 W C 175.080 -63 W CA 56.720 -63 W CB 31.560 -64 T H 8.740 -64 T N 118.830 -64 T C 174.820 -64 T CA 62.150 -64 T CB 69.330 -65 F H 10.050 -65 F N 128.690 -65 F C 175.380 -65 F CA 57.660 -65 F CB 41.230 -66 T H 9.070 -66 T N 121.440 -66 T C 174.780 -66 T CA 62.760 -66 T CB 68.950 -67 L H 9.610 -67 L N 128.420 -67 L C 176.770 -67 L CA 54.490 -67 L CB 41.850 -68 R H 8.070 -68 R N 117.530 -68 R C 177.250 -68 R CA 58.540 -68 R CB 32.390 -69 D H 8.080 -69 D N 119.150 -69 D C 176.930 -69 D CA 53.570 -69 D CB 41.510 -70 D H 8.450 -70 D N 119.200 -70 D C 175.390 -70 D CA 53.200 -70 D CB 40.350 -71 V H 8.550 -71 V N 122.810 -71 V C 175.850 -71 V CA 63.100 -71 V CB 31.420 -72 K H 8.690 -72 K N 127.140 -72 K C 178.890 -72 K CA 54.340 -72 K CB 34.370 -73 F H 9.320 -73 F N 119.990 -73 F C 179.330 -73 F CA 59.880 -73 F CB 39.850 -74 S H 9.040 -74 S N 117.410 -74 S C 174.190 -75 N H 7.330 -75 N N 118.320 -75 N C 176.470 -75 N CA 52.820 -75 N CB 38.090 -76 G H 8.470 -76 G N 109.900 -76 G C 174.280 -76 G CA 45.220 -77 E H 7.460 -77 E N 122.580 -77 E CA 55.300 -77 E CB 29.060 -78 P C 176.370 -78 P CA 64.340 -78 P CB 32.170 -79 F H 7.870 -79 F N 120.440 -79 F C 172.850 -79 F CA 58.560 -79 F CB 38.240 -80 D H 6.160 -80 D N 124.570 -80 D C 175.140 -80 D CA 52.240 -80 D CB 41.920 -81 A H 8.330 -81 A N 118.220 -81 A C 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50.930 -295 A CB 15.700 -296 P C 175.010 -296 P CA 64.390 -296 P CB 31.060 -297 S H 6.560 -297 S N 106.800 -297 S C 175.250 -297 S CA 57.590 -297 S CB 62.510 -298 V H 7.690 -298 V N 131.530 -298 V C 174.340 -298 V CA 61.150 -298 V CB 31.620 -299 P C 174.330 -299 P CA 64.870 -299 P CB 31.600 -300 Y H 7.460 -300 Y N 109.720 -300 Y C 175.430 -300 Y CA 61.550 -300 Y CB 36.150 -301 A H 7.540 -301 A N 117.990 -301 A C 178.310 -301 A CA 51.030 -301 A CB 19.240 -302 N H 8.350 -302 N N 122.180 -302 N C 175.910 -302 N CA 52.430 -302 N CB 35.440 -303 L H 7.440 -303 L N 121.830 -303 L C 177.970 -303 L CA 54.810 -303 L CB 44.350 -304 G H 8.800 -304 G N 111.540 -304 G C 175.370 -304 G CA 46.670 -305 L H 7.390 -305 L N 119.390 -305 L C 177.640 -305 L CA 55.190 -305 L CB 39.380 -306 K H 8.570 -306 K N 123.450 -306 K C 175.480 -306 K CA 54.770 -306 K CB 32.280 -307 P C 177.150 -307 P CA 62.970 -307 P CB 32.710 -308 S H 8.890 -308 S N 120.500 -308 S C 173.200 -308 S CA 58.260 -308 S CB 62.290 -309 Q H 7.860 -309 Q N 122.450 -309 Q C 174.440 -309 Q CA 55.200 -309 Q CB 30.020 -310 Y H 7.850 -310 Y N 120.900 -310 Y C 176.090 -310 Y CA 57.840 -310 Y CB 37.920 -311 D H 8.980 -311 D N 126.500 -311 D C 172.900 -311 D CA 52.380 -311 D CB 40.080 -312 P C 178.240 -312 P CA 64.680 -312 P CB 31.540 -313 Q H 7.660 -313 Q N 115.810 -313 Q C 179.170 -313 Q CA 59.180 -313 Q CB 27.630 -314 K H 7.340 -314 K N 123.420 -314 K C 178.600 -314 K CA 58.710 -314 K CB 31.460 -315 A H 7.520 -315 A N 119.760 -315 A C 179.060 -315 A CA 55.740 -315 A CB 19.180 -316 K H 7.940 -316 K N 115.240 -316 K C 177.890 -316 K CA 60.980 -316 K CB 32.490 -317 A H 7.560 -317 A N 120.750 -317 A C 181.510 -317 A CA 55.240 -317 A CB 17.790 -318 L H 8.140 -318 L N 120.720 -318 L C 180.290 -318 L CA 58.050 -318 L CB 42.260 -319 L H 7.630 -319 L N 118.790 -319 L C 179.060 -319 L CA 58.360 -319 L CB 39.920 -320 E H 8.610 -320 E N 120.860 -320 E C 181.430 -320 E CA 60.020 -320 E CB 29.130 -321 K H 7.990 -321 K N 121.120 -321 K C 177.840 -321 K CA 59.060 -321 K CB 31.630 -322 A H 7.350 -322 A N 120.190 -322 A C 176.220 -322 A CA 52.110 -322 A CB 19.390 -323 G H 7.660 -323 G N 107.740 -323 G C 173.640 -323 G CA 45.440 -324 W H 8.240 -324 W N 123.110 -324 W C 175.350 -324 W CA 55.400 -324 W CB 27.960 -325 T H 7.980 -325 T N 117.280 -325 T C 173.570 -325 T CA 60.370 -325 T CB 70.880 -326 L H 8.830 -326 L N 124.100 -326 L C 174.770 -326 L CA 52.220 -326 L CB 42.090 -329 G C 174.080 -329 G CA 45.820 -330 K H 7.700 -330 K N 119.250 -330 K C 175.420 -330 K CA 54.970 -330 K CB 35.210 -331 D H 8.160 -331 D N 115.540 -331 D C 174.890 -331 D CA 53.830 -331 D CB 41.580 -332 I H 6.670 -332 I N 120.070 -332 I C 176.220 -332 I CA 57.410 -332 I CB 37.850 -333 R H 8.810 -333 R N 125.350 -333 R C 174.810 -333 R CA 56.940 -333 R CB 31.920 -334 E H 8.960 -334 E N 115.790 -334 E C 175.160 -334 E CA 54.940 -334 E CB 35.570 -335 K H 8.080 -335 K N 122.640 -335 K C 177.120 -335 K CA 56.210 -335 K CB 32.510 -336 N C 175.530 -336 N CA 54.420 -336 N CB 37.330 -337 G H 9.090 -337 G N 105.160 -337 G C 173.680 -337 G CA 45.440 -338 Q H 7.590 -338 Q N 120.950 -338 Q C 173.630 -338 Q CA 51.850 -338 Q CB 29.640 -339 P C 177.720 -339 P CA 62.150 -339 P CB 32.540 -340 L H 8.580 -340 L N 125.500 -340 L C 172.050 -340 L CA 53.820 -340 L CB 37.850 -341 R H 7.390 -341 R N 127.980 -341 R C 175.400 -341 R CA 54.060 -341 R CB 32.000 -342 I H 8.480 -342 I N 124.980 -342 I C 174.630 -342 I CA 59.880 -342 I CB 42.290 -343 E H 8.850 -343 E N 127.000 -343 E C 175.380 -343 E CA 56.260 -343 E CB 30.910 -344 L H 9.080 -344 L N 132.260 -344 L C 174.280 -344 L CA 54.120 -344 L CB 43.470 -345 S H 8.570 -345 S N 123.490 -345 S C 173.450 -345 S CA 58.590 -345 S CB 65.930 -346 F H 8.000 -346 F N 118.950 -346 F C 172.290 -346 F CA 55.470 -346 F CB 41.480 -347 I H 9.150 -347 I N 122.220 -347 I C 178.300 -347 I CA 61.730 -347 I CB 36.570 -348 G H 8.910 -348 G N 116.350 -348 G C 174.790 -348 G CA 46.880 -349 T H 6.990 -349 T N 107.260 -349 T C 174.120 -349 T CA 61.230 -349 T CB 68.570 -350 D H 7.750 -350 D N 124.510 -350 D C 174.870 -350 D CA 53.580 -350 D CB 41.560 -351 A H 8.490 -351 A N 131.480 -351 A C 180.640 -351 A CA 55.560 -351 A CB 18.480 -352 L H 8.120 -352 L N 119.310 -352 L CA 58.130 -352 L CB 40.580 -354 K C 177.940 -354 K CA 59.940 -354 K CB 32.080 -355 S H 7.750 -355 S N 113.920 -355 S C 178.010 -355 S CA 61.620 -355 S CB 62.750 -356 M H 8.060 -356 M N 118.730 -356 M C 177.610 -356 M CA 60.460 -356 M CB 34.850 -357 A H 8.610 -357 A N 121.720 -357 A C 178.800 -357 A CA 55.770 -357 A CB 18.010 -358 E H 7.640 -358 E N 116.250 -358 E C 179.940 -358 E CA 59.660 -358 E CB 29.170 -359 I H 7.150 -359 I N 122.590 -359 I C 177.760 -359 I CA 65.390 -359 I CB 37.860 -360 I H 8.350 -360 I N 120.790 -360 I C 177.940 -360 I CA 66.080 -360 I CB 37.270 -361 R H 8.370 -361 R N 119.250 -361 R C 178.660 -361 R CA 60.320 -361 R CB 29.450 -362 A H 7.570 -362 A N 124.090 -362 A C 180.850 -362 A CA 55.780 -362 A CB 17.840 -363 D H 8.630 -363 D N 121.760 -363 D C 181.620 -363 D CA 58.210 -363 D CB 39.780 -364 M H 8.650 -364 M N 118.900 -364 M C 178.350 -364 M CA 59.400 -364 M CB 30.310 -365 R H 8.030 -365 R N 122.880 -365 R C 180.680 -365 R CA 58.800 -365 R CB 28.820 -366 Q H 7.310 -366 Q N 115.460 -366 Q C 177.730 -366 Q CA 57.960 -366 Q CB 28.290 -367 I H 7.060 -367 I N 107.860 -367 I C 175.910 -367 I CA 60.530 -367 I CB 37.610 -368 G H 7.760 -368 G N 108.740 -368 G C 172.740 -368 G CA 46.180 -369 A H 7.560 -369 A N 120.840 -369 A C 175.250 -369 A CA 49.810 -369 A CB 19.850 -370 D H 8.950 -370 D N 124.480 -370 D C 174.340 -370 D CA 52.980 -370 D CB 41.830 -371 V H 8.000 -371 V N 126.550 -371 V C 175.420 -371 V CA 60.950 -371 V CB 32.220 -372 S H 8.520 -372 S N 124.030 -372 S C 173.680 -372 S CA 56.650 -372 S CB 63.880 -373 L H 8.640 -373 L N 126.820 -373 L C 176.610 -373 L CA 55.070 -373 L CB 41.170 -374 I H 8.870 -374 I N 127.710 -374 I C 173.640 -374 I CA 59.860 -374 I CB 37.500 -375 G H 8.140 -375 G N 116.390 -375 G C 174.710 -375 G CA 44.190 -376 E H 8.090 -376 E N 124.330 -376 E C 175.930 -376 E CA 54.390 -376 E CB 35.430 -377 E H 8.410 -377 E N 118.570 -377 E C 177.670 -377 E CA 56.550 -377 E CB 30.100 -378 E H 9.060 -378 E N 122.470 -378 E C 177.400 -378 E CA 61.120 -378 E CB 29.330 -379 S C 177.790 -380 S H 7.130 -380 S N 118.800 -380 S C 177.250 -380 S CA 60.920 -380 S CB 63.020 -381 I H 7.610 -381 I N 123.390 -381 I C 178.510 -381 I CA 62.130 -381 I CB 34.270 -382 Y H 8.330 -382 Y N 120.450 -382 Y C 178.840 -382 Y CA 60.050 -382 Y CB 36.420 -383 A H 7.410 -383 A N 121.580 -383 A C 179.550 -383 A CA 55.470 -383 A CB 17.630 -384 R H 7.960 -384 R N 118.100 -384 R C 180.280 -384 R CA 60.790 -384 R CB 30.100 -385 Q H 8.030 -385 Q N 117.150 -385 Q C 176.600 -385 Q CA 59.820 -385 Q CB 28.180 -386 R H 7.210 -386 R N 114.780 -386 R C 178.040 -386 R CA 58.440 -386 R CB 30.230 -387 D H 7.830 -387 D N 114.820 -387 D C 177.970 -387 D CA 54.360 -387 D CB 41.740 -388 G H 7.900 -388 G N 109.230 -388 G C 174.600 -388 G CA 46.450 -389 R H 8.060 -389 R N 124.520 -389 R C 174.450 -389 R CA 54.700 -389 R CB 29.030 -390 F H 7.020 -390 F N 114.120 -390 F C 173.100 -390 F CA 56.020 -390 F CB 41.050 -391 G H 8.320 -391 G N 109.670 -391 G C 172.500 -391 G CA 46.830 -392 M H 8.390 -392 M N 117.830 -392 M C 174.560 -392 M CA 54.170 -392 M CB 37.300 -393 I H 8.110 -393 I N 119.270 -393 I C 174.400 -393 I CA 59.390 -393 I CB 42.310 -394 F H 7.850 -394 F N 125.050 -394 F C 175.380 -394 F CA 61.130 -394 F CB 39.910 -395 H H 9.240 -395 H N 124.430 -395 H C 173.380 -395 H CA 53.080 -395 H CB 34.980 -399 G H 9.000 -399 G N 110.280 -399 G C 173.960 -399 G CA 44.240 -400 A H 8.800 -400 A N 124.460 -400 A C 177.070 -400 A CA 51.990 -400 A CB 18.620 -410 S C 175.450 -410 S CA 61.210 -410 S CB 63.370 -411 M H 7.780 -411 M N 120.120 -411 M C 176.290 -411 M CA 58.550 -411 M CB 30.220 -412 R H 7.270 -412 R N 114.650 -412 R C 176.040 -412 R CA 56.440 -412 R CB 32.070 -417 A C 178.810 -417 A CA 55.090 -417 A CB 17.810 -418 D H 7.730 -418 D N 112.740 -418 D C 176.990 -418 D CA 58.500 -418 D CB 43.010 -419 F H 7.890 -419 F N 118.370 -419 F C 179.170 -419 F CA 63.080 -419 F CB 39.230 -420 Q H 7.640 -420 Q N 116.030 -420 Q C 179.710 -420 Q CA 58.160 -420 Q CB 27.680 -421 A H 9.000 -421 A N 119.400 -421 A C 179.100 -421 A CA 54.590 -421 A CB 16.940 -422 Q H 7.370 -422 Q N 114.130 -422 Q C 176.170 -422 Q CA 56.100 -422 Q CB 28.640 -423 Q H 7.050 -423 Q N 115.680 -423 Q C 176.220 -423 Q CA 58.160 -423 Q CB 28.780 -424 G H 7.440 -424 G N 107.450 -424 G C 174.220 -424 G CA 44.710 -425 L H 7.050 -425 L N 120.110 -425 L C 178.310 -425 L CA 54.010 -425 L CB 40.590 -426 A C 179.080 -426 A CA 54.920 -426 A CB 17.820 -427 D H 8.450 -427 D N 111.190 -427 D C 176.140 -427 D CA 53.170 -427 D CB 40.010 -428 K H 7.360 -428 K N 122.080 -428 K C 173.500 -428 K CA 60.580 -428 K CB 29.380 -429 P C 179.860 -429 P CA 66.350 -429 P CB 30.330 -430 L H 6.850 -430 L N 120.780 -430 L C 178.670 -430 L CA 58.210 -430 L CB 41.460 -431 I H 8.340 -431 I N 122.140 -431 I C 177.830 -431 I CA 66.430 -431 I CB 38.120 -432 D H 8.280 -432 D N 120.050 -432 D C 180.290 -432 D CA 58.170 -432 D CB 39.370 -433 K H 7.920 -433 K N 123.930 -433 K C 180.050 -433 K CA 59.770 -433 K CB 32.200 -434 E H 8.570 -434 E N 120.940 -434 E C 178.400 -434 E CA 60.080 -434 E CB 28.260 -435 I H 8.700 -435 I N 122.120 -435 I C 177.270 -435 I CA 65.460 -435 I CB 38.310 -436 G H 7.490 -436 G N 126.450 -436 G C 177.280 -436 G CA 47.790 -437 E H 7.910 -437 E N 120.680 -437 E C 181.230 -437 E CA 59.280 -437 E CB 29.680 -438 V H 8.830 -438 V N 123.700 -438 V C 177.260 -438 V CA 65.670 -438 V CB 30.180 -439 L H 6.990 -439 L N 119.500 -439 L C 175.850 -439 L CA 57.320 -439 L CB 41.000 -440 A H 7.040 -440 A N 118.550 -440 A C 177.530 -440 A CA 51.070 -440 A CB 19.690 -441 T H 7.220 -441 T N 112.990 -441 T C 174.830 -441 T CA 63.070 -441 T CB 70.320 -444 E C 178.330 -444 E CA 60.010 -445 T H 8.050 -445 T N 117.430 -445 T C 177.700 -445 T CA 66.860 -445 T CB 67.950 -446 Q H 8.260 -446 Q N 124.500 -446 Q C 178.380 -446 Q CA 58.300 -446 Q CB 27.990 -447 R H 8.330 -447 R N 121.040 -447 R C 177.770 -447 R CA 59.790 -447 R CB 31.300 -448 Q H 8.220 -448 Q N 116.330 -448 Q C 179.150 -448 Q CA 58.550 -448 Q CB 28.670 -449 A H 7.960 -449 A N 124.430 -449 A C 181.010 -449 A CA 55.680 -449 A CB 17.640 -450 L H 8.040 -450 L N 121.730 -450 L C 179.380 -450 L CA 58.440 -450 L CB 41.710 -451 Y H 8.190 -451 Y N 117.010 -451 Y C 178.690 -451 Y CA 63.370 -451 Y CB 38.040 -452 R H 8.520 -452 R N 117.200 -452 R C 179.160 -452 R CA 59.720 -452 R CB 28.920 -453 D H 8.030 -453 D N 123.090 -453 D C 177.710 -453 D CA 59.420 -453 D CB 42.170 -454 I H 8.480 -454 I N 118.110 -454 I C 177.790 -454 I CA 66.530 -454 I CB 40.160 -455 L H 8.590 -455 L N 115.140 -455 L C 181.060 -455 L CA 58.170 -455 L CB 40.120 -456 T H 8.310 -456 T N 117.810 -456 T C 175.890 -456 T CA 67.750 -456 T CB 68.400 -457 R H 7.880 -457 R N 122.370 -457 R C 179.140 -457 R CA 60.650 -457 R CB 29.480 -458 L H 7.750 -458 L N 114.200 -458 L C 179.590 -458 L CA 58.070 -458 L CB 41.850 -459 H H 7.930 -459 H N 120.860 -459 H C 179.380 -459 H CA 60.740 -460 D H 9.470 -460 D N 122.850 -460 D C 179.410 -460 D CA 57.560 -460 D CB 39.900 -461 E H 7.850 -461 E N 115.240 -461 E C 175.970 -461 E CA 56.530 -461 E CB 29.370 -462 A H 7.870 -462 A N 122.450 -462 A C 174.750 -462 A CA 52.760 -462 A CB 16.270 -463 V H 6.650 -463 V N 113.680 -463 V C 172.420 -463 V CA 64.960 -463 V CB 32.210 -464 Y H 7.710 -464 Y N 111.780 -464 Y C 175.080 -464 Y CA 55.460 -464 Y CB 40.880 -465 L H 8.920 -465 L N 124.530 -465 L C 173.940 -465 L CA 52.350 -465 L CB 43.760 -466 P C 174.550 -466 P CA 63.060 -466 P CB 30.920 -467 I H 8.400 -467 I N 121.070 -467 I C 173.780 -467 I CA 62.540 -467 I CB 39.080 -468 S H 7.530 -468 S N 110.260 -468 S C 173.290 -468 S CA 56.310 -468 S CB 66.430 -474 V H 8.120 -474 V N 119.290 -474 V C 175.770 -474 V CA 60.610 -474 V CB 35.870 -475 V H 8.420 -475 V N 124.020 -475 V C 173.950 -475 V CA 60.260 -475 V CB 33.880 -476 S H 9.420 -476 S N 118.690 -476 S C 174.970 -476 S CA 57.740 -476 S CB 65.940 -477 K H 7.930 -477 K N 122.140 -477 K C 177.630 -477 K CA 55.330 -477 K CB 31.940 -478 P C 178.490 -478 P CA 65.820 -478 P CB 31.790 -479 E H 9.740 -479 E N 118.160 -479 E C 176.730 -479 E CA 59.350 -479 E CB 28.240 -480 L H 7.510 -480 L N 117.980 -480 L C 175.860 -480 L CA 56.350 -480 L CB 41.380 -481 G H 7.480 -481 G N 104.370 -481 G C 172.930 -481 G CA 44.570 -482 N H 8.120 -482 N N 117.930 -482 N C 175.240 -482 N CA 53.960 -482 N CB 38.780 -483 I H 8.690 -483 I N 129.070 -483 I C 174.080 -483 I CA 56.680 -483 I CB 36.950 -484 P C 173.630 -484 P CA 62.260 -484 P CB 31.900 -485 Y H 7.790 -485 Y N 113.680 -485 Y C 177.780 -485 Y CA 57.070 -485 Y CB 39.230 -486 A H 8.030 -486 A N 127.820 -486 A C 176.570 -486 A CA 50.080 -486 A CB 18.490 -493 P C 177.180 -493 P CA 62.520 -493 P CB 27.350 -494 F H 8.360 -494 F N 122.920 -494 F C 178.320 -494 F CA 62.800 -494 F CB 40.250 -495 E H 10.680 -495 E N 117.070 -495 E C 176.170 -495 E CA 58.810 -495 E CB 27.100 -496 Q H 7.830 -496 Q N 119.960 -496 Q C 175.320 -496 Q CA 55.620 -496 Q CB 29.910 -497 I H 7.020 -497 I N 120.970 -497 I C 175.730 -497 I CA 63.280 -497 I CB 37.570 -498 K H 9.080 -498 K N 133.270 -498 K C 171.960 -498 K CA 53.460 -498 K CB 33.400 -499 P C 176.480 -499 P CA 62.930 -500 V H 8.030 -500 V N 120.060 -500 V C 175.630 -500 V CA 62.140 -500 V CB 32.820 -501 K H 8.080 -501 K N 126.360 -501 K C 173.870 -501 K CA 53.960 -501 K CB 32.400 - -S2 -1 0.678407499538 A -2 0.692170744407 A -3 0.726159688751 P -4 0.773568674818 D -5 0.816806361702 E -6 0.854351522255 I -7 0.87669350138 T -8 0.896590332069 T -9 0.895284630513 A -10 0.894516309237 W -11 0.894375671543 P -12 0.903184643698 V -13 0.898433572575 N -14 0.891250802256 V -15 0.883566892741 G -26 0.912580769969 Q -53 0.814765636296 S -77 0.774195620827 E -85 0.93815851447 A -111 0.887151735654 K -138 0.873855970359 P -171 0.738747896855 K -177 0.859790361766 V -187 0.582425591549 E -191 0.883511512612 I -197 0.624544478639 N -271 0.855887740685 Y -272 0.854859479991 A -331 0.773609936407 D -333 0.771109909874 R -342 0.892978520445 I -351 0.902752910195 A -369 0.881154014284 A -370 0.844314262903 D -388 0.765168330733 G -425 0.858531524467 L -429 0.930092507148 P -434 0.920120778944 E - -pH -7.50 diff --git a/train_model/shifts/R062_bmr6494.tab b/train_model/shifts/R062_bmr6494.tab deleted file mode 100644 index 5d5ebc8..0000000 --- a/train_model/shifts/R062_bmr6494.tab +++ /dev/null @@ -1,850 +0,0 @@ -DATA SEQUENCE MMIRGIRGATTVERDTEEEILQKTKQLLEKIIEENHTKPEDVVQMLLSATPDLHAVFPAKAVRELSGWQYVPVTCMQEMDVTGGLKKCIRVMMTVQTDVPQDQIRHVYLEKAVVLRPDLSLTKNTEL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 M CA 55.620 -1 M CB 34.120 -1 M C 173.160 -2 M H 8.340 -2 M N 124.830 -2 M CA 54.820 -2 M CB 34.220 -2 M C 172.760 -2 M HA 4.440 -3 I H 7.890 -3 I N 118.430 -3 I CA 57.720 -3 I CB 38.020 -3 I C 174.660 -3 I HA 5.300 -4 R H 9.310 -4 R N 118.830 -4 R CA 55.320 -4 R C 175.860 -4 R HA 4.880 -5 G H 7.920 -5 G N 107.230 -5 G CA 45.020 -5 G C 172.960 -5 G HA2 3.490 -6 I H 9.260 -6 I N 123.230 -6 I CA 62.420 -6 I CB 40.020 -6 I C 175.360 -6 I HA 4.390 -7 R N 130.230 -7 R CA 54.020 -7 R C 176.060 -7 R HA 5.390 -8 G H 7.720 -8 G N 102.330 -8 G CA 45.420 -8 G C 173.360 -8 G HA2 5.000 -8 G HA3 3.480 -9 A H 8.500 -9 A N 123.030 -9 A CA 52.220 -9 A CB 24.220 -9 A C 174.060 -9 A HA 5.450 -10 T H 9.090 -10 T N 115.030 -10 T CA 59.520 -10 T CB 68.720 -10 T C 173.060 -10 T HA 5.060 -11 T H 8.120 -11 T N 112.330 -11 T CA 60.220 -11 T CB 73.520 -11 T C 173.760 -11 T HA 5.710 -12 V H 8.090 -12 V N 108.630 -12 V CA 58.320 -12 V CB 34.220 -12 V C 176.260 -12 V HA 4.750 -13 E H 9.630 -13 E N 119.830 -13 E CA 57.420 -13 E CB 30.820 -13 E C 177.760 -13 E HA 4.200 -14 R H 7.690 -14 R N 115.530 -14 R CA 54.220 -14 R CB 33.420 -14 R C 173.460 -14 R HA 4.440 -15 D H 8.500 -15 D N 118.830 -15 D CA 52.620 -15 D CB 39.720 -15 D C 175.360 -15 D HA 4.700 -16 T H 7.550 -16 T N 112.630 -16 T CA 58.520 -16 T CB 72.020 -16 T C 174.060 -16 T HA 4.550 -17 E H 9.120 -17 E N 124.330 -17 E CA 59.520 -17 E CB 29.120 -17 E C 177.360 -17 E HA 3.620 -18 E H 8.810 -18 E N 115.830 -18 E CA 59.920 -18 E CB 29.120 -18 E C 179.060 -18 E HA 3.940 -19 E H 7.510 -19 E N 118.730 -19 E CA 59.820 -19 E CB 29.320 -19 E C 178.860 -19 E HA 4.170 -20 I H 8.150 -20 I N 117.530 -20 I CA 66.420 -20 I CB 37.820 -20 I C 179.960 -20 I HA 3.520 -21 L H 8.660 -21 L N 119.430 -21 L CA 58.820 -21 L CB 39.820 -21 L C 178.960 -21 L HA 3.930 -22 Q H 8.040 -22 Q N 118.830 -22 Q CA 59.520 -22 Q CB 28.320 -22 Q C 179.460 -22 Q HA 4.000 -23 K H 8.610 -23 K N 116.830 -23 K CA 58.120 -23 K CB 30.220 -23 K C 181.260 -23 K HA 4.130 -24 T H 8.180 -24 T N 118.330 -24 T CA 68.920 -24 T CB 67.620 -24 T C 175.660 -24 T HA 3.540 -25 K H 8.290 -25 K N 122.230 -25 K CA 61.320 -25 K CB 32.220 -25 K C 177.560 -25 K HA 3.470 -26 Q H 7.960 -26 Q N 115.530 -26 Q CA 59.020 -26 Q CB 28.520 -26 Q C 178.860 -26 Q HA 4.080 -27 L H 7.550 -27 L N 120.230 -27 L CA 58.120 -27 L C 177.760 -27 L HA 4.110 -28 L H 8.180 -28 L N 117.530 -28 L CA 58.020 -28 L C 178.560 -28 L HA 3.650 -29 E H 8.750 -29 E N 115.630 -29 E CA 60.420 -29 E C 179.560 -29 E HA 3.680 -30 K H 7.740 -30 K N 120.630 -30 K CA 57.820 -30 K C 178.560 -30 K HA 4.290 -31 I H 8.190 -31 I N 119.530 -31 I CA 66.920 -31 I CB 38.020 -31 I C 179.060 -31 I HA 3.350 -32 I H 8.450 -32 I N 120.630 -32 I CA 65.720 -32 I CB 38.420 -32 I C 178.760 -32 I HA 3.610 -33 E H 8.160 -33 E N 120.530 -33 E CA 59.220 -33 E CB 30.120 -33 E C 179.660 -33 E HA 4.020 -34 E H 8.280 -34 E N 114.830 -34 E CA 59.020 -34 E CB 30.120 -34 E C 177.860 -34 E HA 4.040 -35 N H 7.690 -35 N N 111.630 -35 N CA 53.820 -35 N CB 40.620 -35 N C 174.060 -35 N HA 4.830 -36 H H 7.840 -36 H N 119.130 -36 H CA 56.820 -36 H CB 26.820 -36 H C 174.760 -36 H HA 4.360 -37 T H 7.640 -37 T N 116.130 -37 T CA 65.320 -37 T CB 70.720 -37 T C 174.760 -37 T HA 3.900 -38 K H 9.000 -38 K N 128.830 -38 K CA 53.420 -38 K CB 31.220 -38 K HA 4.780 -39 P CA 64.520 -39 P CB 29.620 -39 P C 178.960 -39 P HA 2.700 -40 E H 9.170 -40 E N 115.630 -40 E CA 59.220 -40 E CB 27.720 -40 E C 177.260 -40 E HA 3.840 -41 D H 7.590 -41 D N 119.130 -41 D CA 55.020 -41 D CB 41.420 -41 D C 175.060 -41 D HA 4.780 -42 V H 7.620 -42 V N 121.030 -42 V CA 63.220 -42 V C 175.260 -42 V HA 3.990 -43 V H 8.950 -43 V N 127.830 -43 V CA 65.520 -43 V CB 31.020 -43 V C 176.660 -43 V HA 3.690 -44 Q H 7.240 -44 Q N 105.030 -44 Q CA 53.920 -44 Q CB 29.620 -44 Q C 173.160 -44 Q HA 4.880 -45 M H 8.500 -45 M N 117.130 -45 M CA 55.320 -45 M CB 38.020 -45 M C 172.560 -45 M HA 5.130 -46 L H 8.200 -46 L N 121.730 -46 L CA 52.720 -46 L CB 44.020 -46 L C 176.360 -46 L HA 5.400 -47 L H 8.150 -47 L N 123.030 -47 L CA 54.220 -47 L C 174.760 -47 L HA 5.470 -48 S H 9.700 -48 S N 117.130 -48 S CA 54.120 -48 S CB 67.620 -48 S C 173.260 -48 S HA 6.100 -49 A H 7.760 -49 A N 119.530 -49 A CA 50.020 -49 A CB 23.620 -49 A C 177.660 -49 A HA 5.590 -50 T H 8.030 -50 T N 114.130 -50 T CA 61.320 -50 T CB 67.220 -50 T HA 3.840 -51 P CA 64.720 -51 P CB 30.720 -51 P C 173.760 -51 P HA 4.520 -52 D H 7.940 -52 D N 116.530 -52 D CA 52.720 -52 D CB 40.520 -52 D C 174.960 -52 D HA 4.580 -53 L H 6.960 -53 L N 119.130 -53 L CA 53.520 -53 L CB 43.220 -53 L C 175.260 -53 L HA 4.410 -54 H H 10.160 -54 H N 117.230 -54 H CA 54.520 -54 H CB 31.920 -54 H C 176.760 -54 H HA 4.840 -55 A H 9.830 -55 A N 123.030 -55 A CA 56.820 -55 A CB 18.920 -55 A C 178.360 -55 A HA 3.940 -56 V H 6.830 -56 V N 109.430 -56 V CA 59.620 -56 V CB 33.620 -56 V C 171.960 -56 V HA 4.100 -57 F H 7.570 -57 F N 121.430 -57 F CA 56.820 -57 F CB 39.720 -57 F HA 4.750 -58 P CA 64.620 -58 P CB 31.420 -58 P C 175.360 -58 P HA 3.940 -59 A H 6.010 -59 A N 112.730 -59 A CA 53.920 -59 A CB 20.120 -59 A C 178.260 -59 A HA 3.650 -60 K H 7.710 -60 K N 120.230 -60 K CA 59.520 -60 K CB 32.320 -60 K C 177.660 -60 K HA 3.930 -61 A H 7.530 -61 A N 118.430 -61 A CA 54.320 -61 A CB 19.220 -61 A C 178.760 -61 A HA 3.940 -62 V H 7.240 -62 V N 114.030 -62 V CA 65.620 -62 V CB 31.020 -62 V C 177.160 -62 V HA 3.160 -63 R H 7.010 -63 R N 114.930 -63 R CA 57.520 -63 R CB 29.220 -63 R C 176.960 -63 R HA 4.070 -64 E H 7.190 -64 E N 115.230 -64 E CA 56.320 -64 E CB 29.520 -64 E C 176.360 -64 E HA 4.150 -65 L H 7.300 -65 L N 121.230 -65 L CA 53.720 -65 L CB 40.420 -65 L C 176.860 -65 L HA 4.350 -66 S H 8.630 -66 S N 120.730 -66 S CA 60.120 -66 S CB 62.720 -66 S HA 4.330 -67 G CA 46.220 -67 G C 176.660 -68 W H 7.910 -68 W N 120.730 -68 W CA 59.920 -68 W CB 26.820 -68 W C 177.460 -68 W HA 4.300 -69 Q H 9.090 -69 Q N 119.330 -69 Q CA 59.020 -69 Q CB 26.920 -69 Q C 175.960 -69 Q HA 3.890 -70 Y H 8.630 -70 Y N 117.530 -70 Y CA 56.520 -70 Y CB 37.720 -70 Y C 175.460 -70 Y HA 4.910 -71 V H 7.220 -71 V N 124.230 -71 V CA 61.520 -71 V CB 32.520 -71 V HA 3.890 -72 P CA 63.120 -72 P CB 31.720 -72 P C 176.460 -72 P HA 4.100 -73 V H 8.000 -73 V N 122.430 -73 V CA 58.720 -73 V CB 34.520 -73 V C 174.560 -73 V HA 5.430 -74 T H 7.890 -74 T N 119.130 -74 T CA 62.420 -74 T CB 72.420 -74 T C 171.960 -74 T HA 4.530 -75 C H 8.080 -75 C N 119.830 -75 C CA 57.720 -75 C CB 31.720 -75 C C 172.960 -75 C HA 6.160 -76 M H 8.080 -76 M N 112.130 -76 M CA 55.720 -76 M CB 33.120 -76 M C 173.660 -76 M HA 4.880 -77 Q H 8.520 -77 Q N 120.030 -77 Q CA 55.820 -77 Q CB 31.220 -77 Q C 175.860 -77 Q HA 4.720 -78 E H 8.220 -78 E N 127.830 -78 E CA 55.420 -78 E CB 31.320 -78 E C 176.260 -78 E HA 4.490 -79 M H 10.650 -79 M N 125.630 -79 M CA 57.820 -79 M CB 34.820 -79 M C 175.360 -79 M HA 3.970 -80 D H 9.190 -80 D N 123.430 -80 D CA 53.120 -80 D CB 41.020 -80 D C 175.560 -80 D HA 4.560 -81 V H 7.190 -81 V N 124.630 -81 V CA 60.420 -81 V CB 34.420 -81 V C 177.660 -81 V HA 4.470 -82 T H 8.860 -82 T N 127.230 -82 T CA 64.720 -82 T CB 68.620 -82 T HA 3.930 -83 G CA 45.520 -83 G C 175.160 -83 G HA2 4.130 -83 G HA3 3.530 -84 G H 8.310 -84 G N 108.930 -84 G CA 44.620 -84 G C 173.560 -84 G HA2 4.160 -84 G HA3 3.520 -85 L H 7.990 -85 L N 125.030 -85 L CA 56.120 -85 L CB 42.620 -85 L C 177.260 -85 L HA 4.190 -86 K H 8.170 -86 K N 125.430 -86 K CA 55.520 -86 K CB 32.820 -86 K C 175.460 -86 K HA 4.280 -87 K H 9.540 -87 K N 119.030 -87 K CA 57.120 -87 K CB 31.020 -87 K C 173.860 -87 K HA 3.290 -88 C H 8.350 -88 C N 115.930 -88 C CA 58.220 -88 C C 175.160 -88 C HA 5.150 -89 I H 8.420 -89 I N 132.430 -89 I CA 59.720 -89 I CB 40.920 -89 I C 174.560 -89 I HA 5.040 -90 R H 8.700 -90 R N 123.730 -90 R CA 54.120 -90 R CB 33.020 -90 R C 175.760 -90 R HA 5.240 -91 V H 8.870 -91 V N 118.930 -91 V CA 59.720 -91 V C 175.660 -91 V HA 4.990 -92 M H 8.920 -92 M N 126.330 -92 M CA 54.820 -92 M C 174.760 -92 M HA 5.260 -93 M H 10.190 -93 M N 133.630 -93 M CA 55.320 -93 M CB 36.120 -93 M C 173.660 -93 M HA 4.690 -94 T H 8.500 -94 T N 124.930 -94 T CA 63.420 -94 T CB 69.620 -94 T C 174.060 -94 T HA 4.810 -95 V H 9.180 -95 V N 121.730 -95 V CA 59.520 -95 V C 174.160 -95 V HA 5.410 -96 Q H 9.070 -96 Q N 122.830 -96 Q CA 55.520 -96 Q CB 29.120 -96 Q C 175.360 -96 Q HA 5.110 -97 T H 8.690 -97 T N 122.730 -97 T CA 60.820 -97 T CB 67.920 -97 T C 171.460 -97 T HA 4.640 -98 D H 8.590 -98 D N 126.630 -98 D CA 53.920 -98 D CB 41.220 -98 D C 176.660 -98 D HA 4.840 -99 V H 8.380 -99 V N 127.230 -99 V CA 62.120 -99 V CB 32.320 -99 V HA 3.970 -100 P CA 63.020 -100 P CB 32.820 -100 P C 177.560 -100 P HA 4.330 -101 Q H 8.940 -101 Q N 120.530 -101 Q CA 60.120 -101 Q CB 31.320 -101 Q C 178.460 -101 Q HA 3.700 -102 D H 8.610 -102 D N 114.830 -102 D CA 55.420 -102 D CB 38.520 -102 D C 175.260 -103 Q H 7.690 -103 Q N 116.830 -103 Q CA 55.020 -103 Q CB 30.320 -103 Q C 175.960 -103 Q HA 4.310 -104 I H 6.570 -104 I N 123.030 -104 I CA 60.420 -104 I CB 36.220 -104 I C 175.860 -104 I HA 3.690 -105 R H 8.060 -105 R N 127.930 -105 R CA 55.220 -105 R CB 28.920 -105 R C 173.660 -105 R HA 4.400 -106 H H 7.650 -106 H N 125.530 -106 H CA 56.320 -106 H C 177.760 -106 H HA 4.980 -107 V H 7.760 -107 V N 123.530 -107 V CA 62.820 -107 V CB 34.720 -107 V C 172.660 -107 V HA 4.280 -108 Y H 8.320 -108 Y N 125.630 -108 Y CA 56.920 -108 Y CB 40.120 -108 Y C 174.260 -108 Y HA 4.960 -109 L H 8.620 -109 L N 121.430 -109 L CA 53.120 -109 L CB 46.120 -109 L C 176.160 -109 L HA 4.850 -110 E H 8.860 -110 E N 113.630 -110 E CA 56.420 -110 E CB 26.520 -110 E C 179.260 -110 E HA 3.820 -111 K H 8.310 -111 K N 121.030 -111 K CA 58.420 -111 K CB 30.520 -111 K C 177.560 -111 K HA 4.360 -112 A H 8.220 -112 A N 118.030 -112 A CA 52.920 -112 A CB 17.320 -112 A C 177.760 -112 A HA 4.220 -113 V H 6.950 -113 V N 115.930 -113 V CA 65.320 -113 V CB 31.020 -113 V C 177.460 -113 V HA 3.780 -114 V H 6.650 -114 V N 114.030 -114 V CA 63.720 -114 V CB 31.420 -114 V C 176.360 -114 V HA 4.120 -115 L H 7.780 -115 L N 119.330 -115 L CA 54.420 -115 L CB 40.820 -115 L C 176.960 -115 L HA 4.080 -116 R H 6.930 -116 R N 121.430 -116 R CA 54.620 -116 R CB 30.220 -117 P CA 63.620 -117 P CB 31.820 -117 P C 176.560 -117 P HA 4.260 -118 D H 8.370 -118 D N 120.030 -118 D CA 54.120 -118 D CB 40.720 -118 D C 176.660 -118 D HA 4.550 -119 L H 8.140 -119 L N 123.430 -119 L CA 55.520 -119 L CB 41.620 -119 L C 177.760 -119 L HA 4.360 -120 S H 8.290 -120 S N 116.330 -120 S CA 59.220 -120 S CB 63.620 -120 S C 174.960 -120 S HA 4.380 -121 L H 8.120 -121 L N 123.530 -121 L CA 55.520 -121 L CB 41.920 -121 L C 177.760 -121 L HA 4.420 -122 T H 8.010 -122 T N 114.730 -122 T CA 62.320 -122 T CB 70.120 -122 T C 174.560 -123 K H 8.270 -123 K N 123.530 -123 K CA 56.420 -123 K CB 32.820 -123 K HA 4.310 -124 N H 8.510 -124 N N 120.630 -124 N CA 53.720 -124 N CB 38.920 -124 N C 175.660 -124 N HA 4.760 -125 T H 8.110 -125 T N 114.530 -125 T CA 69.820 -125 T CB 62.320 -125 T C 174.560 -125 T HA 4.320 -126 E H 8.320 -126 E N 123.530 -126 E CA 56.620 -126 E CB 30.120 -126 E C 175.560 -126 E HA 4.290 -127 L H 7.800 -127 L N 128.330 -127 L CA 57.020 -127 L CB 42.920 -127 L HA 4.140 - -S2 -1 0.842693014215 M -2 0.857901326322 M -3 0.883158053891 I -4 0.863251764226 R -5 0.852706113244 G -6 0.850160685708 I -7 0.878679393466 R -8 0.893631127795 G -9 0.907288382855 A -10 0.910774695423 T -11 0.910871243546 T -12 0.903110825164 V -13 0.866571463893 E -14 0.83870227998 R -15 0.819780479123 D -16 0.847757492817 T -17 0.879151824338 E -18 0.911102479811 E -19 0.91702728177 E -20 0.919887945329 I -21 0.913702440624 L -22 0.91503870417 Q -23 0.916647434078 K -24 0.923401760779 T -25 0.912598401393 K -26 0.897038772559 Q -27 0.889281951342 L -28 0.889966707472 L -29 0.901507675266 E -30 0.902574693901 K -31 0.913138430252 I -32 0.911425482255 I -33 0.902756171219 E -34 0.871318332499 E -35 0.845757733355 N -36 0.833689768821 H -37 0.855402837392 T -38 0.881489680837 K -39 0.901918952613 P -40 0.872508416546 E -41 0.832784538847 D -42 0.829050219907 V -43 0.859416531925 V -44 0.907070123061 Q -45 0.915608676814 M -46 0.920929967631 L -47 0.925241557359 L -48 0.931632693781 S -49 0.916950976452 A -50 0.870534686255 T -51 0.829779596847 P -52 0.805628962951 D -53 0.827479682147 L -54 0.857643008572 H -55 0.883238705301 A -56 0.881378602271 V -57 0.871379700798 F -58 0.870153214054 P -59 0.873167406468 A -60 0.880135600361 K -61 0.882250485923 A -62 0.877675795174 V -63 0.849057200917 R -64 0.810441996699 E -65 0.789195692852 L -66 0.793940137231 S -67 0.817146004434 G -68 0.83246378725 W -69 0.831670902735 Q -70 0.801252636512 Y -71 0.805327473843 V -72 0.821722427913 P -73 0.878224474282 V -74 0.889377316618 T -75 0.890065007667 C -76 0.838962170679 M -77 0.807461428298 Q -78 0.786953954963 E -79 0.812604518113 M -80 0.834380628381 D -81 0.852104157839 V -82 0.837665491613 T -83 0.774954658331 G -84 0.71935748207 G -85 0.721081134795 L -86 0.773289742446 K -87 0.850656448553 K -88 0.874162065637 C -89 0.893304577253 I -90 0.891644864623 R -91 0.896042929608 V -92 0.889139140505 M -93 0.894493333346 M -94 0.893664369683 T -95 0.899292671519 V -96 0.879383186531 Q -97 0.86475635654 T -98 0.821070425482 D -99 0.819274620006 V -100 0.816457283744 P -101 0.843633247552 Q -102 0.826795336148 D -103 0.811118245559 Q -104 0.813653208683 I -105 0.835226965884 R -106 0.858377392345 H -107 0.857195897953 V -108 0.86170772355 Y -109 0.864670627383 L -110 0.852247877914 E -111 0.826778529096 K -112 0.807094737802 A -113 0.807513348758 V -114 0.785814512327 V -115 0.719520391585 L -116 0.661051387184 R -117 0.600659693082 P -118 0.567758013585 D -119 0.403882532389 L -120 0.333919931649 S -121 0.268907376285 L -122 0.287394048877 T -123 0.191525388701 K -124 0.120583665829 N -125 0.0617522360773 T -126 0.0670709683052 E -127 0.0697622289342 L - -pH -7.50 diff --git a/train_model/shifts/R063_bmr6503.tab b/train_model/shifts/R063_bmr6503.tab deleted file mode 100644 index 614ddf7..0000000 --- a/train_model/shifts/R063_bmr6503.tab +++ /dev/null @@ -1,1188 +0,0 @@ -DATA SEQUENCE QAEEWYFGKITRRESERLLLNPENPRGTFLVRESETTKGAYCLSVSDFDNAKGLNVKHYKIRKLDSGGFYITSRTQFSSLQQLVAYYSKHADGLCHRLTNVCPTSK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -144 Q CA 55.840 -144 Q HA 4.320 -144 Q C 174.870 -144 Q CB 29.390 -144 Q HB2 1.890 -144 Q HB3 2.010 -144 Q CG 33.490 -144 Q CD 180.820 -144 Q NE2 112.720 -144 Q HE21 7.660 -144 Q HE22 6.810 -144 Q HG3 2.260 -145 A N 125.260 -145 A H 8.400 -145 A CA 52.200 -145 A HA 4.200 -145 A C 177.210 -145 A CB 19.290 -145 A HB 1.300 -146 E N 118.900 -146 E H 8.230 -146 E CA 55.840 -146 E HA 3.940 -146 E C 178.030 -146 E CB 28.680 -146 E HB2 0.670 -146 E HB3 0.680 -146 E CG 35.800 -146 E HG2 1.940 -146 E HG3 2.060 -147 E N 121.150 -147 E H 8.940 -147 E CA 58.710 -147 E HA 3.880 -147 E C 175.560 -147 E CB 29.390 -147 E HB2 1.950 -147 E HB3 2.020 -147 E CG 36.290 -147 E HG2 2.310 -147 E HG3 2.310 -148 W N 109.200 -148 W H 6.230 -148 W CA 53.630 -148 W HA 4.590 -148 W C 175.580 -148 W CB 30.750 -148 W HB2 2.970 -148 W HB3 3.720 -148 W CD1 129.560 -148 W HD1 7.530 -148 W NE1 132.630 -148 W HE1 10.770 -148 W CE3 121.560 -148 W HE3 7.390 -148 W CZ2 114.460 -148 W HZ2 7.350 -148 W CZ3 120.100 -148 W HZ3 6.730 -148 W CH2 124.240 -148 W HH2 6.770 -149 Y N 122.540 -149 Y H 7.820 -149 Y CA 58.770 -149 Y HA 5.150 -149 Y C 175.090 -149 Y CB 37.560 -149 Y HB2 2.380 -149 Y HB3 2.960 -149 Y CD2 133.310 -149 Y HD2 7.060 -149 Y CE2 118.410 -149 Y HE2 6.870 -150 F N 129.570 -150 F H 9.320 -150 F CA 57.330 -150 F HA 4.460 -150 F C 176.280 -150 F CB 40.050 -150 F HB2 2.760 -150 F HB3 3.180 -150 F CD2 130.910 -150 F HD2 7.230 -150 F CE2 131.810 -150 F HE2 7.300 -151 G N 103.640 -151 G H 5.760 -151 G CA 47.590 -151 G HA2 3.880 -151 G HA3 3.570 -151 G C 174.180 -152 K N 126.780 -152 K H 8.770 -152 K CA 56.210 -152 K HA 4.440 -152 K C 175.740 -152 K CB 31.280 -152 K HB2 1.670 -152 K HB3 1.990 -152 K CG 25.110 -152 K HG2 1.340 -152 K HG3 1.400 -152 K CD 29.440 -152 K CE 42.050 -152 K HD3 1.710 -152 K HE3 3.050 -153 I N 119.110 -153 I H 7.210 -153 I CA 60.390 -153 I HA 4.660 -153 I C 175.170 -153 I CB 40.000 -153 I HB 1.950 -153 I CG1 27.160 -153 I HG12 1.140 -153 I HG13 1.490 -153 I CG2 17.690 -153 I HG2 0.970 -153 I CD1 14.920 -153 I HD1 0.790 -154 T N 113.660 -154 T H 8.300 -154 T CA 61.100 -154 T HA 4.280 -154 T C 176.180 -154 T CB 71.410 -154 T HB 4.760 -154 T CG2 21.890 -154 T HG2 1.380 -155 R N 122.490 -155 R H 9.090 -155 R CA 60.240 -155 R HA 3.560 -155 R C 179.660 -155 R CB 29.700 -155 R CG 27.180 -155 R HG2 0.710 -155 R HG3 1.100 -155 R CD 43.370 -155 R NE 84.490 -155 R HE 7.230 -155 R HB3 1.730 -155 R HD3 2.870 -156 R N 118.790 -156 R H 8.780 -156 R CA 59.510 -156 R HA 4.000 -156 R C 178.910 -156 R CB 29.920 -156 R HB2 1.780 -156 R HB3 1.850 -156 R CG 27.060 -156 R HG2 1.650 -156 R HG3 1.710 -156 R CD 43.260 -156 R HD2 3.210 -156 R HD3 3.230 -156 R NE 83.690 -156 R HE 6.990 -157 E N 120.690 -157 E H 7.950 -157 E CA 58.590 -157 E HA 4.280 -157 E C 178.840 -157 E CB 29.360 -157 E HB2 2.120 -157 E HB3 1.940 -157 E CG 35.640 -157 E HG2 2.280 -157 E HG3 2.360 -158 S N 114.870 -158 S H 8.450 -158 S CA 62.360 -158 S HA 3.900 -158 S C 175.390 -158 S CB 63.140 -158 S HB2 3.800 -158 S HB3 3.910 -159 E N 120.690 -159 E H 7.780 -159 E CA 60.190 -159 E HA 3.860 -159 E C 176.810 -159 E CB 28.110 -159 E HB2 2.180 -159 E HB3 2.030 -159 E CG 37.540 -159 E HG2 2.000 -159 E HG3 2.830 -160 R N 118.550 -160 R H 7.790 -160 R CA 59.470 -160 R HA 3.870 -160 R C 179.780 -160 R CB 30.100 -160 R HB2 1.840 -160 R HB3 2.010 -160 R CG 27.340 -160 R HG2 1.490 -160 R HG3 1.680 -160 R CD 42.990 -160 R HD2 3.080 -160 R HD3 3.330 -160 R NE 83.290 -160 R HE 7.920 -161 L N 115.840 -161 L H 7.670 -161 L CA 57.250 -161 L HA 3.940 -161 L CB 43.070 -161 L HB2 1.300 -161 L HB3 1.680 -161 L CG 26.810 -161 L HG 1.770 -161 L CD1 26.290 -161 L HD1 0.820 -161 L CD2 22.600 -161 L HD2 0.870 -162 L N 117.840 -162 L H 8.030 -162 L CA 57.090 -162 L HA 3.850 -162 L C 179.040 -162 L CB 43.340 -162 L HB2 1.770 -162 L HB3 1.080 -162 L CG 27.470 -162 L HG 1.680 -162 L CD1 27.500 -162 L HD1 0.560 -162 L CD2 23.420 -162 L HD2 0.610 -163 L N 118.820 -163 L H 8.040 -163 L CA 55.070 -163 L HA 4.190 -163 L C 175.200 -163 L CB 40.540 -163 L HB2 1.770 -163 L HB3 1.560 -163 L CG 26.570 -163 L HG 1.590 -163 L CD1 23.040 -163 L HD1 0.660 -163 L CD2 25.370 -163 L HD2 0.800 -164 N N 119.310 -164 N H 6.600 -164 N CA 51.600 -164 N HA 4.690 -164 N CB 39.270 -164 N HB2 2.880 -164 N HB3 2.880 -164 N CG 177.300 -164 N ND2 112.500 -164 N HD21 7.630 -164 N HD22 7.080 -165 P CA 64.240 -165 P HA 4.300 -165 P CB 31.930 -165 P HB2 2.040 -165 P HB3 2.320 -165 P CG 27.130 -165 P CD 51.340 -165 P HD2 3.830 -165 P HD3 3.940 -165 P HG3 2.030 -166 E N 116.030 -166 E H 8.140 -166 E CA 56.770 -166 E HA 4.120 -166 E C 177.460 -166 E CB 29.580 -166 E HB2 1.760 -166 E HB3 2.080 -166 E CG 36.380 -166 E HG2 2.210 -166 E HG3 2.300 -167 N N 119.040 -167 N H 7.920 -167 N CA 50.730 -167 N HA 4.900 -167 N CB 37.180 -167 N HB2 2.930 -167 N HB3 3.040 -167 N ND2 109.530 -167 N HD21 7.130 -167 N HD22 6.300 -168 P CA 61.520 -168 P HA 4.500 -168 P C 176.710 -168 P CB 32.510 -168 P HB2 1.850 -168 P HB3 2.270 -168 P CG 27.070 -168 P HG2 1.750 -168 P HG3 1.950 -168 P CD 51.000 -168 P HD2 3.760 -168 P HD3 3.940 -169 R N 121.720 -169 R H 8.470 -169 R CA 58.030 -169 R HA 3.810 -169 R C 177.510 -169 R CB 30.180 -169 R HB2 1.210 -169 R HB3 1.440 -169 R CG 27.170 -169 R HG2 1.130 -169 R HG3 1.620 -169 R CD 44.130 -169 R HD2 3.030 -169 R HD3 3.120 -169 R NE 82.890 -169 R HE 7.240 -170 G N 113.710 -170 G H 8.660 -170 G CA 45.870 -170 G HA2 4.560 -170 G HA3 3.440 -170 G C 174.760 -171 T N 122.370 -171 T H 7.910 -171 T CA 64.500 -171 T HA 5.440 -171 T C 174.800 -171 T CB 67.420 -171 T HB 4.110 -171 T CG2 21.170 -171 T HG2 1.070 -172 F N 120.520 -172 F H 8.580 -172 F CA 55.850 -172 F HA 6.290 -172 F C 172.460 -172 F CB 45.290 -172 F HB2 3.020 -172 F HB3 2.940 -172 F CD2 133.930 -172 F HD2 7.550 -173 L N 112.490 -173 L H 8.790 -173 L CA 54.380 -173 L HA 4.650 -173 L C 174.760 -173 L CB 45.660 -173 L HB2 1.290 -173 L HB3 1.320 -173 L CG 25.080 -173 L HG 1.580 -173 L CD1 27.160 -173 L HD1 0.150 -173 L CD2 25.240 -173 L HD2 0.670 -174 V N 119.480 -174 V H 9.290 -174 V CA 60.960 -174 V HA 5.450 -174 V C 173.420 -174 V CB 34.330 -174 V HB 2.470 -174 V CG1 22.770 -174 V HG1 0.970 -174 V CG2 22.320 -174 V HG2 1.200 -175 R N 122.640 -175 R H 9.320 -175 R CA 52.520 -175 R HA 5.280 -175 R C 175.210 -175 R CB 34.150 -175 R HB2 2.250 -175 R HB3 1.290 -175 R CG 26.480 -175 R CD 44.110 -175 R HD2 2.710 -175 R HD3 3.250 -175 R NE 84.990 -175 R HE 6.910 -175 R HG3 1.500 -176 E N 121.120 -176 E H 8.590 -176 E CA 57.370 -176 E HA 4.330 -176 E C 176.710 -176 E CB 30.180 -176 E HB2 1.860 -176 E HB3 2.020 -176 E CG 36.920 -176 E HG2 2.300 -176 E HG3 2.480 -177 S N 115.820 -177 S H 7.950 -177 S CA 58.290 -177 S HA 4.200 -177 S C 175.610 -177 S CB 63.430 -177 S HB2 3.640 -177 S HB3 3.980 -178 E N 126.520 -178 E H 9.360 -178 E CA 57.890 -178 E HA 4.290 -178 E C 177.200 -178 E CB 30.350 -178 E HB2 2.110 -178 E HB3 2.150 -178 E CG 37.100 -178 E HG2 2.270 -178 E HG3 2.490 -179 T N 107.960 -179 T H 7.850 -179 T CA 62.200 -179 T HA 4.420 -179 T C 175.310 -179 T CB 70.440 -179 T HB 4.170 -179 T CG2 21.760 -179 T HG2 1.170 -180 T N 119.250 -180 T H 7.680 -180 T CA 61.490 -180 T HA 4.430 -180 T C 173.120 -180 T CB 70.880 -180 T HB 3.800 -180 T CG2 21.490 -180 T HG2 1.150 -181 K N 127.880 -181 K H 8.600 -181 K CA 57.630 -181 K HA 4.150 -181 K C 178.060 -181 K CB 31.730 -181 K CG 24.590 -181 K HG2 1.410 -181 K HG3 1.510 -181 K CD 29.150 -181 K CE 42.140 -181 K HB3 1.770 -181 K HD3 1.700 -181 K HE3 3.010 -182 G N 113.820 -182 G H 8.910 -182 G CA 45.370 -182 G HA2 4.160 -182 G HA3 3.650 -182 G C 172.440 -183 A N 119.460 -183 A H 7.440 -183 A CA 49.980 -183 A HA 4.910 -183 A C 176.690 -183 A CB 20.140 -183 A HB 1.540 -184 Y N 116.590 -184 Y H 8.700 -184 Y CA 57.250 -184 Y HA 5.330 -184 Y C 174.780 -184 Y CB 43.210 -184 Y HB2 2.610 -184 Y HB3 3.210 -184 Y CD2 132.620 -184 Y HD2 7.000 -184 Y CE2 118.800 -184 Y HE2 7.130 -185 C N 119.590 -185 C H 9.720 -185 C CA 57.440 -185 C HA 5.350 -185 C C 172.150 -185 C CB 30.290 -185 C HB2 2.620 -185 C HB3 2.730 -186 L N 129.410 -186 L H 9.520 -186 L CA 53.460 -186 L HA 5.240 -186 L C 174.620 -186 L CB 44.950 -186 L HB2 1.340 -186 L HB3 2.120 -186 L CG 27.280 -186 L HG 1.550 -186 L CD1 26.910 -186 L HD1 0.490 -186 L CD2 24.330 -186 L HD2 0.820 -187 S N 126.610 -187 S H 9.130 -187 S CA 59.020 -187 S HA 5.530 -187 S C 172.710 -187 S CB 65.260 -187 S HB2 3.380 -187 S HB3 3.530 -188 V N 122.820 -188 V H 8.960 -188 V CA 60.270 -188 V HA 5.170 -188 V C 175.080 -188 V CB 37.050 -188 V HB 1.910 -188 V CG1 22.060 -188 V HG1 0.940 -188 V CG2 21.050 -188 V HG2 1.000 -189 S N 123.240 -189 S H 9.830 -189 S CA 59.030 -189 S HA 4.550 -189 S C 172.810 -189 S CB 64.620 -189 S HB2 3.850 -189 S HB3 4.010 -190 D N 122.530 -190 D H 9.100 -190 D CA 52.230 -190 D HA 5.120 -190 D C 174.980 -190 D CB 45.440 -190 D HB2 2.440 -190 D HB3 2.710 -191 F N 119.400 -191 F H 8.060 -191 F CA 57.990 -191 F HA 4.720 -191 F C 173.700 -191 F CB 43.100 -191 F HB2 2.610 -191 F HB3 2.970 -191 F CD2 131.090 -191 F HD2 6.960 -191 F CE2 131.500 -191 F HE2 7.330 -192 D N 123.900 -192 D H 7.130 -192 D CA 52.880 -192 D HA 4.520 -192 D C 174.980 -192 D CB 44.180 -192 D HB2 2.570 -192 D HB3 2.710 -193 N N 117.910 -193 N H 8.600 -193 N CA 55.740 -193 N HA 4.320 -193 N C 175.490 -193 N CB 38.390 -193 N HB2 2.800 -193 N HB3 2.810 -193 N CG 177.140 -193 N ND2 112.770 -193 N HD21 7.680 -193 N HD22 7.000 -194 A N 121.070 -194 A H 8.360 -194 A CA 53.610 -194 A HA 4.390 -194 A C 179.030 -194 A CB 19.550 -194 A HB 1.390 -195 K N 116.370 -195 K H 8.640 -195 K CA 56.190 -195 K HA 4.200 -195 K C 177.280 -195 K CB 33.680 -195 K HB2 1.580 -195 K HB3 1.700 -195 K CG 24.970 -195 K HG2 1.310 -195 K HG3 1.380 -195 K CD 28.780 -195 K HD2 1.520 -195 K HD3 1.540 -195 K CE 42.070 -195 K HE3 2.910 -196 G N 108.660 -196 G H 7.930 -196 G CA 44.630 -196 G HA2 4.030 -196 G HA3 3.310 -196 G C 174.690 -197 L N 125.650 -197 L H 8.630 -197 L CA 55.820 -197 L HA 4.780 -197 L C 176.640 -197 L CB 42.880 -197 L HB2 1.600 -197 L HB3 1.770 -197 L CG 27.330 -197 L HG 1.830 -197 L CD2 24.830 -197 L HD2 1.060 -198 N N 119.130 -198 N H 8.610 -198 N CA 52.680 -198 N HA 4.740 -198 N C 170.920 -198 N CB 41.660 -198 N HB2 2.540 -198 N HB3 2.590 -198 N CG 176.840 -198 N ND2 113.740 -198 N HD21 7.190 -198 N HD22 7.160 -199 V N 119.340 -199 V H 8.500 -199 V CA 60.800 -199 V HA 4.580 -199 V C 174.980 -199 V CB 34.420 -199 V HB 1.580 -199 V CG1 22.450 -199 V HG1 0.230 -199 V CG2 23.140 -199 V HG2 0.740 -200 K N 127.230 -200 K H 8.840 -200 K CA 54.220 -200 K HA 4.330 -200 K CB 35.790 -200 K HB2 1.720 -200 K HB3 1.330 -200 K CG 26.820 -200 K CD 28.660 -200 K HD2 1.580 -200 K HD3 1.660 -200 K CE 42.870 -200 K HE2 2.930 -200 K HE3 2.980 -200 K HG3 1.410 -201 H N 118.110 -201 H H 8.020 -201 H CA 54.390 -201 H HA 5.220 -201 H C 175.440 -201 H CB 33.270 -201 H HB2 2.730 -201 H HB3 2.580 -201 H CD2 119.960 -201 H HD2 6.960 -201 H CE1 138.900 -201 H HE1 7.630 -202 Y N 123.030 -202 Y H 9.750 -202 Y CA 56.660 -202 Y HA 4.760 -202 Y C 175.090 -202 Y CB 40.510 -202 Y HB3 2.890 -202 Y CD2 133.510 -202 Y HD2 7.080 -202 Y CE2 118.030 -202 Y HE2 6.730 -203 K N 124.820 -203 K H 8.940 -203 K CA 57.750 -203 K HA 4.430 -203 K C 175.530 -203 K CB 32.680 -203 K CG 25.320 -203 K HG2 1.420 -203 K HG3 1.620 -203 K CD 29.350 -203 K CE 41.970 -203 K HB3 1.820 -203 K HD3 1.670 -203 K HE3 2.960 -204 I N 126.050 -204 I H 8.770 -204 I CA 60.540 -204 I HA 4.340 -204 I C 175.410 -204 I CB 38.680 -204 I HB 1.770 -204 I CG1 26.640 -204 I CG2 18.820 -204 I HG2 0.950 -204 I CD1 15.150 -204 I HD1 0.790 -204 I HG13 1.740 -205 R N 126.730 -205 R H 8.470 -205 R CA 54.610 -205 R HA 4.520 -205 R C 174.230 -205 R CB 32.050 -205 R HB2 0.650 -205 R HB3 1.490 -205 R CG 28.310 -205 R CD 43.350 -205 R HD2 3.100 -205 R HD3 3.120 -205 R NE 84.490 -205 R HE 7.230 -205 R HG3 1.500 -206 K N 119.210 -206 K H 8.430 -206 K CA 54.340 -206 K HA 5.000 -206 K C 177.550 -206 K CB 35.000 -206 K HB2 1.580 -206 K HB3 1.760 -206 K CG 24.230 -206 K HG2 0.960 -206 K HG3 1.230 -206 K CD 28.800 -206 K HD2 1.320 -206 K HD3 1.530 -206 K CE 42.210 -206 K HE2 2.830 -206 K HE3 2.910 -207 L N 127.480 -207 L H 8.650 -207 L CA 54.110 -207 L HA 4.560 -207 L C 178.950 -207 L CB 43.340 -207 L HB2 1.490 -207 L HB3 1.570 -207 L CG 27.120 -207 L HG 1.590 -207 L CD1 25.200 -207 L HD1 0.740 -207 L CD2 23.740 -207 L HD2 0.780 -208 D N 124.520 -208 D H 9.040 -208 D CA 57.250 -208 D HA 4.310 -208 D C 177.330 -208 D CB 39.810 -208 D HB2 2.660 -208 D HB3 2.700 -209 S N 110.010 -209 S H 7.810 -209 S CA 58.060 -209 S HA 4.370 -209 S C 174.810 -209 S CB 63.150 -209 S HB2 4.090 -209 S HB3 3.820 -210 G N 109.820 -210 G H 7.630 -210 G CA 45.110 -210 G HA2 4.310 -210 G HA3 3.660 -210 G C 173.300 -211 G N 108.650 -211 G H 7.800 -211 G CA 44.430 -211 G HA2 4.120 -211 G HA3 4.020 -211 G C 172.610 -212 F N 116.360 -212 F H 9.220 -212 F CA 57.010 -212 F HA 5.870 -212 F C 176.570 -212 F CB 43.990 -212 F HB2 2.590 -212 F HB3 2.980 -212 F CZ 131.820 -212 F HZ 7.210 -212 F CD2 131.360 -212 F HD2 7.060 -212 F CE2 131.430 -212 F HE2 7.540 -213 Y N 114.750 -213 Y H 9.080 -213 Y CA 57.970 -213 Y HA 5.210 -213 Y C 172.530 -213 Y CB 40.790 -213 Y HB2 3.380 -213 Y HB3 3.030 -213 Y CD2 133.450 -213 Y HD2 6.650 -213 Y CE2 117.640 -213 Y HE2 6.540 -214 I N 119.230 -214 I H 9.870 -214 I CA 63.380 -214 I HA 4.580 -214 I C 177.240 -214 I CB 40.420 -214 I HB 1.720 -214 I CG1 29.100 -214 I HG12 1.020 -214 I HG13 1.680 -214 I CG2 17.030 -214 I HG2 0.940 -214 I CD1 14.350 -214 I HD1 0.480 -215 T N 114.500 -215 T H 9.110 -215 T CA 59.330 -215 T HA 5.000 -215 T C 174.730 -215 T CB 70.720 -215 T HB 4.460 -215 T CG2 21.060 -215 T HG2 1.400 -216 S N 118.140 -216 S H 8.820 -216 S CA 60.790 -216 S HA 3.460 -216 S C 174.890 -216 S CB 62.770 -216 S HB2 3.730 -216 S HB3 3.630 -217 R N 117.380 -217 R H 7.710 -217 R CA 57.430 -217 R HA 4.120 -217 R C 176.280 -217 R CB 30.660 -217 R HB2 1.780 -217 R HB3 1.820 -217 R CG 27.290 -217 R HG2 1.580 -217 R HG3 1.660 -217 R CD 43.240 -217 R NE 84.490 -217 R HE 7.220 -217 R HD3 3.180 -218 T N 115.280 -218 T H 7.470 -218 T CA 61.350 -218 T HA 4.180 -218 T C 171.450 -218 T CB 70.070 -218 T HB 3.610 -218 T CG2 22.520 -218 T HG2 0.570 -219 Q N 121.320 -219 Q H 7.910 -219 Q CA 53.520 -219 Q HA 5.000 -219 Q C 174.700 -219 Q CB 31.270 -219 Q HB2 1.710 -219 Q HB3 1.810 -219 Q CG 32.990 -219 Q HG2 1.960 -219 Q HG3 2.010 -219 Q CD 179.830 -219 Q NE2 110.610 -219 Q HE21 7.260 -219 Q HE22 6.450 -220 F N 116.060 -220 F H 9.100 -220 F CA 56.530 -220 F HA 5.070 -220 F C 176.480 -220 F CB 44.510 -220 F HB2 2.710 -220 F HB3 3.500 -220 F CD2 132.000 -220 F HD2 7.220 -220 F CE2 131.360 -220 F HE2 7.050 -221 S N 115.430 -221 S H 9.250 -221 S CA 60.010 -221 S HA 4.600 -221 S C 174.160 -221 S CB 63.670 -221 S HB2 4.070 -221 S HB3 4.140 -222 S N 110.710 -222 S H 7.660 -222 S CA 56.350 -222 S HA 4.970 -222 S C 174.060 -222 S CB 66.830 -222 S HB2 4.090 -222 S HB3 4.370 -223 L N 121.120 -223 L H 8.910 -223 L CA 57.050 -223 L HA 3.670 -223 L C 178.230 -223 L CB 41.920 -223 L HB2 1.600 -223 L HB3 1.130 -223 L CG 26.150 -223 L HG 0.820 -223 L CD1 23.940 -223 L HD1 0.080 -223 L CD2 22.840 -223 L HD2 0.110 -224 Q N 117.650 -224 Q H 8.860 -224 Q CA 60.000 -224 Q HA 4.000 -224 Q C 178.720 -224 Q CB 27.510 -224 Q HB2 2.370 -224 Q HB3 2.170 -224 Q CG 34.090 -224 Q HG2 2.620 -224 Q HG3 2.700 -224 Q CD 180.600 -224 Q NE2 112.540 -224 Q HE21 7.860 -224 Q HE22 6.980 -225 Q N 118.710 -225 Q H 7.870 -225 Q CA 58.560 -225 Q HA 4.000 -225 Q C 177.720 -225 Q CB 29.430 -225 Q HB2 2.270 -225 Q HB3 2.390 -225 Q CG 34.550 -225 Q HG2 2.530 -225 Q HG3 2.630 -225 Q CD 180.240 -225 Q NE2 112.520 -225 Q HE21 7.690 -225 Q HE22 7.050 -226 L N 123.080 -226 L H 7.050 -226 L CA 58.810 -226 L HA 2.060 -226 L C 177.480 -226 L CB 41.840 -226 L HB2 1.150 -226 L HB3 1.730 -226 L CG 27.120 -226 L HG 1.480 -226 L CD1 24.240 -226 L HD1 0.580 -226 L CD2 28.140 -226 L HD2 0.940 -227 V N 119.170 -227 V H 7.970 -227 V CA 66.380 -227 V HA 2.830 -227 V C 178.570 -227 V CB 31.550 -227 V HB 1.300 -227 V CG1 21.300 -227 V HG1 -0.390 -227 V CG2 20.710 -227 V HG2 0.050 -228 A N 121.440 -228 A H 7.910 -228 A CA 54.870 -228 A HA 3.930 -228 A C 180.470 -228 A CB 17.930 -228 A HB 1.440 -229 Y N 119.130 -229 Y H 7.760 -229 Y CA 62.410 -229 Y HA 4.080 -229 Y C 178.910 -229 Y CB 39.530 -229 Y HB2 3.010 -229 Y HB3 2.640 -229 Y CE2 117.950 -229 Y HE2 6.580 -230 Y N 117.400 -230 Y H 7.900 -230 Y CA 60.510 -230 Y HA 5.090 -230 Y C 176.620 -230 Y CB 37.150 -230 Y HB2 2.290 -230 Y HB3 3.180 -230 Y CD2 134.260 -230 Y HD2 7.340 -230 Y CE2 117.360 -230 Y HE2 6.930 -231 S N 113.810 -231 S H 7.490 -231 S CA 60.350 -231 S HA 5.000 -231 S C 174.370 -231 S CB 63.030 -231 S HB2 3.910 -231 S HB3 3.800 -232 K N 119.110 -232 K H 7.210 -232 K CA 56.310 -232 K HA 4.130 -232 K C 176.030 -232 K CB 34.150 -232 K HB2 1.190 -232 K HB3 1.350 -232 K CG 24.690 -232 K HG2 1.070 -232 K HG3 1.280 -232 K CD 28.800 -232 K CE 42.070 -232 K HD3 1.510 -232 K HE3 2.900 -233 H N 116.100 -233 H H 7.610 -233 H CA 53.260 -233 H HA 4.530 -233 H C 172.210 -233 H CB 30.520 -233 H HB2 2.330 -233 H HB3 2.940 -233 H CD2 121.690 -233 H HD2 6.480 -233 H CE1 136.580 -233 H HE1 7.990 -234 A N 123.070 -234 A H 8.560 -234 A CA 55.030 -234 A HA 3.930 -234 A C 177.180 -234 A CB 18.190 -234 A HB 1.170 -235 D N 111.340 -235 D H 8.200 -235 D CA 54.670 -235 D HA 4.240 -235 D C 175.300 -235 D CB 41.230 -235 D HB2 2.370 -235 D HB3 3.120 -236 G N 107.460 -236 G H 8.460 -236 G CA 45.050 -236 G HA2 4.370 -236 G HA3 3.690 -236 G C 175.720 -237 L N 119.570 -237 L H 8.300 -237 L CA 54.180 -237 L HA 4.100 -237 L C 177.180 -237 L CB 42.280 -237 L HB2 1.670 -237 L HB3 1.040 -237 L CG 26.520 -237 L HG 1.380 -237 L CD1 19.720 -237 L HD1 -0.410 -237 L CD2 25.400 -237 L HD2 -0.010 -238 C N 114.810 -238 C H 7.660 -238 C CA 58.270 -238 C HA 4.260 -238 C C 173.470 -238 C CB 28.150 -238 C HB2 3.380 -238 C HB3 2.850 -239 H N 118.010 -239 H H 7.390 -239 H CA 56.100 -239 H HA 4.170 -239 H C 171.700 -239 H CB 31.370 -239 H HB2 3.390 -239 H HB3 2.470 -239 H CD2 124.990 -239 H HD2 7.160 -239 H CE1 137.620 -239 H HE1 7.870 -240 R N 119.710 -240 R H 7.770 -240 R CA 56.190 -240 R HA 4.180 -240 R C 176.300 -240 R CB 30.620 -240 R HB2 1.380 -240 R HB3 1.500 -240 R CG 27.150 -240 R HG2 1.200 -240 R HG3 1.240 -240 R CD 43.360 -240 R HD2 2.810 -240 R HD3 2.960 -240 R NE 84.490 -240 R HE 7.170 -241 L N 122.530 -241 L H 8.220 -241 L CA 54.490 -241 L HA 4.430 -241 L C 177.860 -241 L CB 38.460 -241 L HB2 0.450 -241 L HB3 1.170 -241 L CG 25.480 -241 L HG 1.150 -241 L CD1 24.770 -241 L HD1 -0.100 -241 L CD2 21.590 -241 L HD2 0.390 -242 T N 113.330 -242 T H 8.750 -242 T CA 61.270 -242 T HA 4.440 -242 T C 175.420 -242 T CB 69.670 -242 T HB 4.290 -242 T CG2 21.590 -242 T HG2 1.350 -243 N N 121.220 -243 N H 7.810 -243 N CA 52.710 -243 N HA 4.820 -243 N C 173.280 -243 N CB 39.970 -243 N HB2 2.690 -243 N HB3 2.790 -243 N CG 177.010 -243 N ND2 112.970 -243 N HD21 7.460 -243 N HD22 7.090 -244 V N 122.650 -244 V H 8.530 -244 V CA 62.790 -244 V HA 3.170 -244 V CB 31.480 -244 V HB 1.820 -244 V CG1 22.110 -244 V HG1 0.850 -244 V CG2 23.040 -244 V HG2 1.080 -245 C N 128.460 -245 C H 8.310 -245 C CA 58.530 -245 C HA 4.010 -245 C CB 28.140 -245 C HB2 2.670 -245 C HB3 1.900 -246 P CA 63.080 -246 P HA 4.660 -246 P CB 32.550 -246 P HB2 1.980 -246 P HB3 2.380 -246 P CG 27.380 -246 P HG2 2.080 -246 P HG3 2.130 -246 P CD 51.820 -246 P HD2 3.900 -246 P HD3 3.960 -247 T N 111.860 -247 T H 8.150 -247 T CA 61.480 -247 T HA 4.440 -247 T CB 70.090 -247 T HB 4.250 -247 T CG2 21.690 -247 T HG2 1.170 -248 S N 116.110 -248 S H 8.130 -248 S CA 58.140 -248 S HA 4.460 -248 S CB 64.040 -248 S HB3 3.860 -249 K N 128.050 -249 K H 8.070 -249 K CA 57.650 -249 K HA 4.180 -249 K CB 33.640 -249 K HB2 1.700 -249 K HB3 1.820 -249 K CG 24.800 -249 K CD 29.180 -249 K CE 42.220 -249 K HG3 1.380 -249 K HD3 1.660 -249 K HE3 2.960 - -S2 - -pH -6.00 diff --git a/train_model/shifts/R064_bmr6754.tab b/train_model/shifts/R064_bmr6754.tab deleted file mode 100644 index 2b6ed12..0000000 --- a/train_model/shifts/R064_bmr6754.tab +++ /dev/null @@ -1,846 +0,0 @@ -DATA SEQUENCE RRRVTVRKADAGGLGISIKGGRENKMPILISKIFKGLAADQTEALFVGDAILSVNGEDLSSATHDEAVQALKKTGKEVVLEVKYMKE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -79 R H 8.670 -79 R HA 4.300 -79 R HB2 1.800 -79 R HB3 1.710 -79 R HG2 1.470 -79 R HG3 1.470 -79 R HD2 3.230 -79 R HD3 3.230 -79 R CA 56.130 -79 R CB 28.960 -79 R CG 25.150 -79 R CD 43.080 -79 R N 124.290 -80 R H 9.330 -80 R HA 4.820 -80 R HB2 1.800 -80 R HB3 1.700 -80 R HG2 1.600 -80 R HG3 1.420 -80 R HD2 3.170 -80 R HD3 3.170 -80 R CA 56.130 -80 R CB 31.540 -80 R CG 27.610 -80 R CD 43.500 -80 R N 124.450 -81 R H 8.520 -81 R HA 5.150 -81 R HB2 1.670 -81 R HB3 1.670 -81 R HG2 1.420 -81 R HG3 1.420 -81 R HD2 3.110 -81 R HD3 3.110 -81 R CA 55.010 -81 R CB 31.890 -81 R CG 27.960 -81 R CD 43.390 -81 R N 122.800 -82 V H 9.280 -82 V HA 4.300 -82 V HB 1.800 -82 V HG1 0.810 -82 V CA 61.520 -82 V CB 36.370 -82 V CG1 21.090 -82 V CG2 20.760 -82 V N 128.010 -83 T H 8.670 -83 T HA 4.900 -83 T HB 3.970 -83 T HG2 0.990 -83 T CA 62.600 -83 T CB 69.210 -83 T CG2 21.650 -83 T N 124.290 -84 V H 9.460 -84 V HA 4.010 -84 V HB 1.910 -84 V HG1 0.800 -84 V HG2 0.720 -84 V CA 60.980 -84 V CB 33.240 -84 V CG1 21.490 -84 V CG2 22.720 -84 V N 128.100 -85 R H 8.390 -85 R HA 4.930 -85 R HB2 1.800 -85 R HB3 1.660 -85 R HG2 1.510 -85 R HG3 1.510 -85 R HD2 3.180 -85 R HD3 3.180 -85 R CA 55.010 -85 R CB 30.570 -85 R CG 28.040 -85 R CD 43.200 -85 R N 127.370 -86 K H 8.670 -86 K HA 4.070 -86 K HB2 1.820 -86 K HB3 1.680 -86 K HG2 1.130 -86 K HG3 1.130 -86 K HD2 1.540 -86 K HD3 1.320 -86 K HE2 2.830 -86 K HE3 2.830 -86 K CA 56.500 -86 K CB 33.500 -86 K CG 24.430 -86 K CD 29.780 -86 K CE 42.130 -86 K N 122.740 -87 A H 8.280 -87 A HA 4.340 -87 A HB 1.410 -87 A CA 52.090 -87 A CB 19.300 -87 A N 123.670 -88 D H 8.370 -88 D HA 4.430 -88 D HB2 2.660 -88 D HB3 2.660 -88 D CA 55.380 -88 D CB 40.990 -88 D N 119.250 -89 A H 8.060 -89 A HA 4.420 -89 A HB 1.400 -89 A CA 52.180 -89 A CB 18.880 -89 A N 121.270 -90 G H 8.300 -90 G HA2 4.260 -90 G HA3 3.900 -90 G CA 45.310 -90 G N 107.570 -91 G H 8.050 -91 G HA2 4.040 -91 G HA3 4.040 -91 G CA 45.690 -91 G N 107.810 -92 L HA 4.100 -92 L HB2 1.800 -92 L HB3 1.570 -92 L HG 1.730 -92 L HD1 0.950 -92 L HD2 0.820 -92 L CA 56.900 -92 L CB 43.270 -92 L CG 27.420 -92 L CD1 25.750 -92 L CD2 24.810 -93 G H 8.610 -93 G HA2 4.110 -93 G HA3 3.770 -93 G CA 47.930 -93 G N 104.520 -94 I H 7.590 -94 I HA 5.210 -94 I HB 1.830 -94 I HG12 1.310 -94 I HG13 1.310 -94 I HG2 0.800 -94 I HD1 0.640 -94 I CA 59.430 -94 I CB 42.720 -94 I CG1 25.130 -94 I CG2 18.620 -94 I CD1 13.460 -94 I N 113.790 -95 S H 8.550 -95 S HA 5.010 -95 S HB2 3.920 -95 S HB3 3.700 -95 S CA 57.130 -95 S CB 65.260 -95 S N 118.520 -96 I H 8.570 -96 I HA 5.620 -96 I HB 1.790 -96 I HG12 1.330 -96 I HG13 0.890 -96 I HG2 0.610 -96 I HD1 0.480 -96 I CA 58.810 -96 I CB 43.100 -96 I CG1 25.440 -96 I CG2 19.110 -96 I CD1 15.100 -96 I N 116.520 -97 K H 9.340 -97 K HA 4.830 -97 K HB2 1.930 -97 K HB3 1.780 -97 K HG2 1.320 -97 K HG3 1.190 -97 K HD2 1.650 -97 K HD3 1.650 -97 K HE2 2.900 -97 K HE3 2.900 -97 K CA 54.450 -97 K CB 36.500 -97 K CG 21.980 -97 K CD 29.440 -97 K CE 42.010 -97 K N 120.280 -98 G H 8.700 -98 G HA2 5.160 -98 G HA3 3.750 -98 G CA 44.790 -98 G N 106.650 -99 G H 7.080 -99 G HA2 4.810 -99 G HA3 3.730 -99 G CA 44.200 -99 G N 110.020 -100 R H 8.560 -100 R HA 4.030 -100 R HB2 1.700 -100 R HB3 1.550 -100 R HG2 1.550 -100 R HG3 1.550 -100 R HD2 3.220 -100 R HD3 3.220 -100 R CA 59.670 -100 R CB 30.220 -100 R CG 26.540 -100 R CD 42.970 -100 R N 122.770 -101 E H 7.190 -101 E HA 4.330 -101 E HB2 2.110 -101 E HB3 2.110 -101 E HG2 2.450 -101 E HG3 2.450 -101 E CA 58.730 -101 E CB 27.600 -101 E CG 35.790 -102 N H 8.050 -102 N HA 4.990 -102 N HB2 3.050 -102 N HB3 2.310 -102 N HD21 7.190 -102 N HD22 7.190 -102 N CA 52.910 -102 N CB 40.470 -102 N N 119.000 -103 K H 8.160 -103 K HA 3.910 -103 K HB2 1.980 -103 K HB3 1.710 -103 K HG2 1.370 -103 K HG3 1.370 -103 K HD2 1.710 -103 K HD3 1.710 -103 K HE2 3.050 -103 K HE3 3.050 -103 K CA 57.060 -103 K CB 29.560 -103 K CG 25.610 -103 K CD 29.140 -103 K CE 42.170 -103 K N 115.820 -104 M H 7.420 -104 M HA 4.990 -104 M HB2 2.330 -104 M HB3 1.690 -104 M HG2 2.720 -104 M HG3 2.580 -104 M HE 2.100 -104 M CA 53.520 -104 M CB 37.490 -104 M CG 31.700 -104 M N 117.000 -105 P HA 4.670 -105 P HB2 2.400 -105 P HB3 1.690 -105 P HD2 3.810 -105 P HD3 3.450 -105 P CA 62.090 -105 P CB 32.320 -106 I H 8.460 -106 I HA 4.370 -106 I HB 2.400 -106 I HG12 1.950 -106 I HG13 1.200 -106 I HG2 0.720 -106 I HD1 0.510 -106 I CA 58.290 -106 I CB 34.130 -106 I CG1 25.920 -106 I CG2 18.460 -106 I CD1 8.950 -106 I N 119.230 -107 L H 8.670 -107 L HA 5.280 -107 L HB2 1.410 -107 L HB3 1.070 -107 L HG 1.500 -107 L HD1 0.780 -107 L HD2 0.720 -107 L CA 52.780 -107 L CB 46.000 -107 L CG 26.490 -107 L CD1 26.310 -107 L CD2 23.890 -107 L N 128.100 -108 I H 9.140 -108 I HA 4.170 -108 I HB 2.260 -108 I HG12 1.960 -108 I HG13 1.960 -108 I HG2 0.830 -108 I HD1 0.920 -108 I CA 63.930 -108 I CB 37.130 -108 I CG1 28.540 -108 I CG2 17.940 -108 I CD1 13.270 -108 I N 120.080 -109 S H 9.410 -109 S HA 4.570 -109 S HB2 3.910 -109 S HB3 3.360 -109 S CA 58.080 -109 S CB 64.700 -109 S N 126.050 -110 K H 7.400 -110 K HA 4.190 -110 K HB2 1.650 -110 K HB3 1.370 -110 K HG2 1.150 -110 K HG3 0.690 -110 K HD2 1.420 -110 K HD3 1.300 -110 K HE2 2.550 -110 K HE3 2.440 -110 K CA 56.870 -110 K CB 36.370 -110 K CG 25.030 -110 K CD 29.120 -110 K CE 41.770 -110 K N 121.790 -111 I H 8.460 -111 I HA 4.390 -111 I HB 1.660 -111 I HG12 1.380 -111 I HG13 1.380 -111 I HG2 0.780 -111 I HD1 0.600 -111 I CA 59.890 -111 I CB 39.170 -111 I CG1 27.840 -111 I CG2 17.460 -111 I CD1 13.270 -111 I N 125.050 -112 F H 8.290 -112 F HA 4.390 -112 F HB2 3.130 -112 F HB3 2.790 -112 F HD1 7.080 -112 F HE1 7.320 -112 F HZ 7.260 -112 F CA 58.050 -112 F CB 38.790 -112 F N 126.710 -113 K H 8.980 -113 K HA 4.290 -113 K HB2 1.890 -113 K HB3 1.810 -113 K HG2 1.680 -113 K HG3 1.630 -113 K HD2 1.980 -113 K HD3 1.980 -113 K HE2 3.080 -113 K HE3 3.080 -113 K CA 56.870 -113 K CB 30.520 -113 K CG 27.440 -113 K CD 30.350 -113 K CE 43.160 -113 K N 128.190 -114 G H 8.290 -114 G HA2 3.990 -114 G HA3 3.860 -114 G CA 45.320 -114 G N 110.070 -115 L H 7.130 -115 L HA 4.220 -115 L HB2 1.940 -115 L HB3 1.800 -115 L HG 1.620 -115 L HD1 0.910 -115 L HD2 0.830 -115 L CA 55.010 -115 L CB 41.210 -115 L CG 27.240 -115 L CD1 24.850 -115 L CD2 23.510 -115 L N 120.580 -116 A H 7.730 -116 A HA 3.960 -116 A HB 1.400 -116 A CA 56.690 -116 A CB 19.600 -116 A N 118.480 -117 A H 8.170 -117 A HA 3.990 -117 A HB 1.340 -117 A CA 55.180 -117 A CB 19.200 -117 A N 118.700 -118 D H 9.080 -118 D HA 4.260 -118 D HB2 2.830 -118 D HB3 2.830 -118 D CA 57.130 -118 D CB 42.830 -118 D N 124.410 -119 Q H 7.930 -119 Q HA 4.100 -119 Q HB2 2.210 -119 Q HB3 2.070 -119 Q HG2 2.450 -119 Q HG3 2.380 -119 Q CA 57.990 -119 Q CB 28.730 -119 Q CG 34.110 -119 Q N 114.610 -120 T H 7.410 -120 T HA 4.140 -120 T HB 4.210 -120 T HG2 1.490 -120 T CA 64.330 -120 T CB 70.170 -120 T CG2 22.760 -120 T N 107.370 -121 E H 7.670 -121 E HA 4.000 -121 E HB2 2.210 -121 E HB3 2.210 -121 E HG2 2.210 -121 E HG3 2.210 -121 E CA 57.620 -121 E CB 28.120 -121 E CG 36.960 -121 E N 115.800 -122 A H 7.820 -122 A HA 4.510 -122 A HB 1.260 -122 A CA 51.810 -122 A CB 22.180 -122 A N 119.150 -123 L H 7.420 -123 L HA 4.340 -123 L HB2 1.290 -123 L HB3 1.060 -123 L HG 1.420 -123 L HD1 0.810 -123 L HD2 0.690 -123 L CA 52.950 -123 L CB 46.440 -123 L CD1 25.000 -123 L CD2 26.310 -123 L N 119.510 -124 F H 9.270 -124 F HA 4.630 -124 F HB2 3.100 -124 F HB3 2.520 -124 F HD1 7.200 -124 F HE1 7.000 -124 F HZ 6.790 -124 F CA 56.500 -124 F CB 42.330 -124 F N 119.790 -125 V H 8.670 -125 V HA 3.490 -125 V HB 1.950 -125 V HG1 0.930 -125 V CA 65.260 -125 V CB 31.010 -125 V CG1 22.920 -125 V CG2 21.420 -125 V N 122.180 -126 G H 8.740 -126 G HA2 4.470 -126 G HA3 3.480 -126 G CA 44.780 -126 G N 116.290 -127 D H 8.200 -127 D HA 5.070 -127 D HB2 3.120 -127 D HB3 2.160 -127 D CA 55.670 -127 D CB 42.150 -127 D N 120.840 -128 A H 9.130 -128 A HA 5.470 -128 A HB 1.320 -128 A CA 49.760 -128 A CB 19.970 -128 A N 124.030 -129 I H 8.830 -129 I HA 4.220 -129 I HB 1.630 -129 I HG12 1.330 -129 I HG13 1.330 -129 I HG2 0.710 -129 I HD1 0.670 -129 I CA 61.870 -129 I CB 38.020 -129 I CG1 25.440 -129 I CG2 19.470 -129 I CD1 13.440 -129 I N 120.350 -130 L H 9.200 -130 L HA 4.250 -130 L HB2 1.450 -130 L HB3 1.450 -130 L HG 1.620 -130 L HD1 0.770 -130 L CA 55.040 -130 L CB 42.520 -130 L CG 26.960 -130 L CD1 24.760 -130 L CD2 23.340 -130 L N 127.300 -131 S H 7.840 -131 S HA 5.230 -131 S HB2 3.870 -131 S HB3 3.370 -131 S CA 57.300 -131 S CB 65.440 -131 S N 111.200 -132 V H 8.170 -132 V HA 4.640 -132 V HB 1.770 -132 V HG1 0.760 -132 V CA 60.070 -132 V CB 34.310 -132 V CG1 22.580 -132 V CG2 20.500 -132 V N 118.550 -133 N H 9.960 -133 N HA 4.470 -133 N HB2 3.230 -133 N HB3 2.960 -133 N CA 54.220 -133 N CB 36.740 -133 N N 128.530 -134 G H 8.760 -134 G HA2 4.190 -134 G HA3 3.570 -134 G CA 45.210 -134 G N 103.050 -135 E H 8.140 -135 E HA 4.380 -135 E HB2 2.050 -135 E HB3 2.050 -135 E HG2 2.240 -135 E HG3 2.050 -135 E CA 55.380 -135 E CB 29.660 -135 E CG 35.650 -135 E N 123.050 -136 D H 8.600 -136 D HA 4.430 -136 D HB2 2.810 -136 D HB3 2.810 -136 D CA 55.280 -136 D CB 41.610 -136 D N 126.030 -137 L H 8.720 -137 L HA 4.700 -137 L HB2 1.840 -137 L HB3 1.260 -137 L HG 1.690 -137 L HD1 0.700 -137 L CA 53.700 -137 L N 128.290 -138 S H 9.010 -138 S HA 4.260 -138 S HB2 4.090 -138 S HB3 4.020 -138 S CA 62.460 -138 S CB 62.890 -138 S N 119.770 -139 S H 8.510 -139 S HA 4.730 -139 S HB2 3.870 -139 S HB3 3.870 -139 S CA 56.500 -139 S CB 63.730 -139 S N 115.850 -140 A H 7.060 -140 A HA 4.600 -140 A HB 1.530 -140 A CA 52.240 -140 A CB 20.640 -140 A N 123.740 -141 T H 8.650 -141 T HA 5.010 -141 T HB 4.810 -141 T HG2 1.320 -141 T CA 60.760 -141 T CB 70.850 -141 T CG2 22.390 -141 T N 112.490 -142 H H 10.080 -142 H HA 3.870 -142 H HB2 3.580 -142 H HB3 3.220 -142 H HD2 7.030 -142 H HE1 8.590 -142 H CA 62.090 -142 H CB 28.990 -142 H N 122.390 -143 D H 8.910 -143 D HA 4.340 -143 D HB2 2.680 -143 D HB3 2.610 -143 D CA 57.430 -143 D CB 41.030 -143 D N 115.790 -144 E H 7.830 -144 E HA 3.880 -144 E HB2 2.380 -144 E HB3 1.880 -144 E HG2 2.310 -144 E HG3 2.310 -144 E CA 59.110 -144 E CB 30.110 -144 E CG 37.320 -144 E N 119.460 -145 A H 8.170 -145 A HA 4.000 -145 A HB 1.350 -145 A CA 55.180 -145 A CB 19.200 -145 A N 123.060 -146 V H 8.370 -146 V HA 3.350 -146 V HB 2.140 -146 V HG1 0.900 -146 V HG2 0.840 -146 V CA 67.060 -146 V CB 31.900 -146 V CG1 21.080 -146 V CG2 23.090 -146 V N 118.280 -147 Q H 7.940 -147 Q HA 3.960 -147 Q HB2 2.100 -147 Q HB3 2.100 -147 Q HG2 2.500 -147 Q HG3 2.500 -147 Q CA 58.550 -147 Q CB 28.070 -147 Q CG 33.570 -147 Q N 117.080 -148 A H 7.950 -148 A HA 4.090 -148 A HB 1.420 -148 A CA 54.890 -148 A CB 17.920 -148 A N 121.710 -149 L H 7.960 -149 L HA 3.960 -149 L HB2 1.900 -149 L HB3 1.420 -149 L HG 1.770 -149 L HD1 0.690 -149 L CA 57.060 -149 L CB 41.410 -149 L CG 27.420 -149 L CD1 25.510 -149 L CD2 22.950 -149 L N 115.240 -150 K H 7.970 -150 K HA 4.170 -150 K HB2 1.930 -150 K HB3 1.930 -150 K HG2 1.570 -150 K HG3 1.480 -150 K HD2 1.630 -150 K HD3 1.630 -150 K HE2 2.930 -150 K HE3 2.930 -150 K CA 58.360 -150 K CB 32.820 -150 K CG 25.510 -150 K CD 29.410 -150 K CE 41.810 -150 K N 120.780 -151 K H 7.400 -151 K HA 4.420 -151 K HB2 1.940 -151 K HB3 1.810 -151 K HG2 1.550 -151 K HG3 1.550 -151 K HD2 1.670 -151 K HD3 1.670 -151 K HE2 2.970 -151 K HE3 2.970 -151 K CA 56.130 -151 K CB 32.310 -151 K CG 25.000 -151 K CD 29.250 -151 K CE 41.910 -151 K N 119.060 -152 T H 7.400 -152 T HA 4.210 -152 T HB 4.210 -152 T HG2 1.310 -152 T CA 61.520 -152 T CB 71.630 -152 T CG2 22.220 -152 T N 110.670 -153 G H 8.510 -153 G HA2 4.290 -153 G HA3 3.830 -153 G CA 44.220 -153 G N 110.520 -154 K H 8.250 -154 K HA 4.090 -154 K HB2 1.870 -154 K HB3 1.850 -154 K HG2 1.570 -154 K HG3 1.470 -154 K HD2 1.720 -154 K HD3 1.720 -154 K HE2 3.020 -154 K HE3 3.020 -154 K CA 58.730 -154 K CB 33.500 -154 K CD 29.070 -154 K CE 41.940 -154 K N 119.670 -155 E H 7.790 -155 E HA 5.000 -155 E HB2 1.850 -155 E HB3 1.850 -155 E HG2 2.020 -155 E HG3 2.020 -155 E CA 55.010 -155 E CB 32.450 -155 E CG 37.140 -155 E N 116.220 -156 V H 8.940 -156 V HA 4.620 -156 V HB 1.910 -156 V HG1 0.870 -156 V CA 60.640 -156 V CB 34.950 -156 V CG1 22.370 -156 V CG2 22.100 -156 V N 125.280 -157 V H 8.710 -157 V HA 4.700 -157 V HB 1.980 -157 V HG1 0.950 -157 V HG2 0.750 -157 V CA 61.340 -157 V CB 32.640 -157 V CG1 21.090 -157 V CG2 21.270 -157 V N 126.550 -158 L H 9.530 -158 L HA 5.200 -158 L HB2 1.780 -158 L HB3 1.330 -158 L HG 1.640 -158 L HD1 0.770 -158 L CA 53.340 -158 L CB 44.760 -158 L CG 27.270 -158 L CD1 24.990 -158 L CD2 26.120 -158 L N 130.850 -159 E H 7.900 -159 E HA 5.490 -159 E HB2 1.890 -159 E HB3 1.890 -159 E HG2 2.180 -159 E HG3 1.960 -159 E CA 55.380 -159 E CB 31.310 -159 E CG 37.130 -159 E N 121.030 -160 V H 9.040 -160 V HA 5.860 -160 V HB 2.040 -160 V HG1 0.790 -160 V CA 58.050 -160 V CB 37.300 -160 V CG1 22.350 -160 V CG2 17.760 -160 V N 116.970 -161 K H 8.530 -161 K HA 4.220 -161 K HB2 1.630 -161 K HB3 1.630 -161 K HG2 1.320 -161 K HG3 1.320 -161 K HE2 3.130 -161 K HE3 3.130 -161 K N 118.770 -162 Y H 9.040 -162 Y HA 4.950 -162 Y HB2 3.050 -162 Y HB3 2.830 -162 Y HD1 7.020 -162 Y HD2 7.020 -162 Y HE1 6.790 -162 Y HE2 6.790 -162 Y CA 59.860 -162 Y CB 38.230 -162 Y N 128.760 -163 M H 7.830 -163 M HA 4.570 -163 M HB2 2.500 -163 M HB3 2.100 -163 M HG2 1.880 -163 M HG3 1.880 -163 M CA 54.630 -163 M CB 32.820 -163 M CG 32.820 -163 M N 126.970 -164 K H 6.780 -164 K HA 4.040 -164 K HB2 1.720 -164 K HB3 1.470 -164 K HG2 1.360 -164 K HG3 1.360 -164 K HE2 3.040 -164 K HE3 3.040 -164 K CA 56.680 -164 K CB 33.380 -164 K CG 24.940 -164 K CE 41.300 -164 K N 120.710 -165 E H 7.910 -165 E HA 4.040 -165 E HB2 2.020 -165 E HB3 1.860 -165 E HG2 2.180 -165 E HG3 2.180 -165 E CA 58.210 -165 E CB 31.330 -165 E CG 36.760 -165 E N 127.730 - -S2 -82 0.861268577683 V -86 0.564687893376 K - -pH -7.00 diff --git a/train_model/shifts/R065_bmr6760.tab b/train_model/shifts/R065_bmr6760.tab deleted file mode 100644 index 83896bc..0000000 --- a/train_model/shifts/R065_bmr6760.tab +++ /dev/null @@ -1,1163 +0,0 @@ -DATA SEQUENCE MSYYHHDYDIPTTENLYFQGAMELIRVPILWHEMWHEGLEEASRLYFGERNVKGMFEVLEPLHAMMERGPQTLKETSFNQAYGRDLMEAQEWCRKYMKSGNVKDLTQAWDLYYHVFRRISKQ - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -78 M CA 45.460 -79 S H 8.120 -79 S HA 4.320 -79 S HB2 3.740 -79 S HB3 3.800 -79 S CA 58.560 -79 S CB 63.860 -79 S N 115.380 -80 Y H 8.530 -80 Y HA 4.160 -80 Y CA 56.860 -80 Y CB 29.960 -80 Y N 122.180 -81 Y H 7.940 -81 Y HA 4.350 -81 Y HB2 2.710 -81 Y HB3 2.710 -81 Y CA 57.960 -81 Y CB 38.960 -81 Y N 121.280 -86 H CA 60.860 -87 H H 8.110 -87 H HA 3.890 -87 H HB2 2.900 -87 H HB3 2.900 -87 H CA 56.060 -87 H CB 30.360 -87 H N 126.180 -88 D H 8.330 -88 D HA 4.420 -88 D HB2 2.490 -88 D HB3 2.380 -88 D CA 54.460 -88 D CB 40.860 -88 D N 121.180 -89 Y H 7.850 -89 Y HA 4.420 -89 Y HB2 2.950 -89 Y HB3 2.790 -89 Y HD1 6.950 -89 Y HD2 6.950 -89 Y HE1 6.640 -89 Y HE2 6.640 -89 Y CA 57.460 -89 Y CB 38.560 -89 Y N 118.780 -90 D H 8.150 -90 D HA 4.510 -90 D HB2 2.530 -90 D HB3 2.450 -90 D CA 54.160 -90 D CB 41.060 -90 D N 121.280 -91 I H 7.830 -91 I HA 4.270 -91 I HB 1.720 -91 I HG12 1.360 -91 I HG13 1.000 -91 I HG2 0.800 -91 I HD1 0.710 -91 I CA 58.760 -91 I CB 38.460 -91 I CG1 26.960 -91 I CG2 17.060 -91 I CD1 12.760 -91 I N 121.780 -92 P HA 4.380 -92 P HB2 2.170 -92 P HB3 1.800 -92 P HG2 1.920 -92 P HG3 1.850 -92 P HD2 3.550 -92 P HD3 3.750 -92 P CA 63.160 -92 P CB 32.060 -92 P CG 27.360 -92 P CD 50.960 -93 T H 8.200 -93 T HA 4.290 -93 T HB 4.180 -93 T HG2 1.110 -93 T CA 61.760 -93 T CB 69.860 -93 T CG2 21.460 -93 T N 114.080 -94 T H 7.990 -94 T HA 4.190 -94 T HB 4.150 -94 T HG2 1.090 -94 T CA 62.160 -94 T CB 69.660 -94 T CG2 21.560 -94 T N 114.780 -95 E H 8.290 -95 E HA 4.130 -95 E HB2 1.910 -95 E HB3 1.810 -95 E HG2 2.130 -95 E HG3 2.130 -95 E CA 56.860 -95 E CB 30.060 -95 E CG 36.160 -95 E N 122.080 -96 N H 8.240 -96 N HA 4.530 -96 N HB2 2.610 -96 N HB3 2.650 -96 N CA 53.260 -96 N CB 38.560 -96 N N 118.880 -97 L H 8.000 -97 L HA 4.090 -97 L HB2 1.210 -97 L HB3 1.350 -97 L HG 1.350 -97 L HD1 0.660 -97 L HD2 0.730 -97 L CA 55.460 -97 L CB 42.160 -97 L CG 26.660 -97 L CD1 23.160 -97 L CD2 24.760 -97 L N 121.880 -98 Y H 7.940 -98 Y HA 4.390 -98 Y HB2 2.720 -98 Y HB3 2.800 -98 Y HD1 6.880 -98 Y HD2 6.880 -98 Y HE1 6.640 -98 Y HE2 6.640 -98 Y CA 57.960 -98 Y CB 38.560 -98 Y N 119.180 -99 F H 7.940 -99 F HA 4.440 -99 F HB2 2.900 -99 F HB3 2.900 -99 F CA 57.760 -99 F CB 39.460 -99 F N 120.880 -100 Q H 8.160 -100 Q HA 4.120 -100 Q HB2 1.960 -100 Q HB3 1.800 -100 Q HG2 2.170 -100 Q HG3 2.170 -100 Q CA 56.060 -100 Q CB 29.160 -100 Q CG 33.660 -100 Q N 121.480 -101 G H 7.810 -101 G HA2 3.780 -101 G HA3 3.780 -101 G CA 45.160 -101 G N 109.080 -102 A H 8.080 -102 A HA 4.210 -102 A HB 1.250 -102 A CA 52.560 -102 A CB 19.160 -102 A N 123.180 -103 M H 8.330 -103 M HA 4.340 -103 M HB2 1.890 -103 M HB3 1.990 -103 M HG2 2.390 -103 M HG3 2.470 -103 M HE 1.940 -103 M CA 55.660 -103 M CB 32.560 -103 M CG 31.860 -103 M CE 16.660 -103 M N 118.880 -104 E HA 4.160 -104 E HB2 1.920 -104 E HB3 1.840 -104 E HG2 2.160 -104 E HG3 2.160 -104 E CA 56.760 -104 E CB 29.860 -105 L H 8.030 -105 L HA 4.210 -105 L HB2 1.460 -105 L HB3 1.460 -105 L HG 1.440 -105 L HD1 0.720 -105 L HD2 0.770 -105 L CA 55.160 -105 L CB 42.160 -105 L CG 26.960 -105 L CD1 23.460 -105 L CD2 24.660 -105 L N 122.080 -106 I H 7.930 -106 I HA 4.030 -106 I HB 1.720 -106 I HG12 1.340 -106 I HG13 1.040 -106 I HG2 0.750 -106 I HD1 0.710 -106 I CA 60.760 -106 I CB 38.360 -106 I CG1 27.160 -106 I CG2 17.360 -106 I CD1 12.560 -106 I N 121.580 -107 R H 8.260 -107 R HA 4.290 -107 R HB2 1.680 -107 R HB3 1.600 -107 R HG2 1.400 -107 R HG3 1.470 -107 R HD2 3.020 -107 R HD3 3.020 -107 R CA 55.660 -107 R CB 30.760 -107 R CD 43.160 -107 R N 125.480 -108 V H 8.080 -108 V HA 4.280 -108 V HB 1.950 -108 V HG1 0.790 -108 V HG2 0.820 -108 V CA 59.660 -108 V CB 32.460 -108 V CG1 20.160 -108 V CG2 20.860 -108 V N 123.080 -109 P HA 4.270 -109 P HB2 1.670 -109 P HB3 2.070 -109 P HG2 1.900 -109 P HG3 1.810 -109 P HD2 3.560 -109 P HD3 3.740 -109 P CA 63.060 -109 P CB 32.060 -109 P CG 27.260 -109 P CD 50.860 -110 I H 8.180 -110 I HA 4.220 -110 I HB 1.770 -110 I HG12 1.380 -110 I HG13 1.080 -110 I HG2 0.810 -110 I HD1 0.740 -110 I CA 60.860 -110 I CB 39.360 -110 I CG1 26.860 -110 I CG2 17.860 -110 I CD1 12.960 -110 I N 119.280 -111 L H 8.340 -111 L HA 4.510 -111 L HB2 1.590 -111 L HB3 1.550 -111 L HG 1.650 -111 L HD1 0.840 -111 L HD2 0.920 -111 L CA 54.060 -111 L CB 42.060 -111 L CG 27.060 -111 L CD1 23.160 -111 L CD2 25.760 -111 L N 125.580 -112 W H 9.370 -112 W HA 4.260 -112 W HB2 2.160 -112 W HB3 2.780 -112 W HD1 6.960 -112 W HE1 9.720 -112 W HE3 7.520 -112 W HZ2 7.280 -112 W HZ3 7.070 -112 W HH2 6.750 -112 W CA 60.060 -112 W CB 28.260 -112 W N 124.680 -112 W NE1 129.900 -113 H H 8.490 -113 H HA 4.250 -113 H HB2 3.300 -113 H HB3 3.240 -113 H HD2 6.850 -113 H HE1 6.330 -113 H CA 60.760 -113 H CB 29.860 -113 H N 114.380 -114 E H 6.530 -114 E HA 4.010 -114 E HB2 1.920 -114 E HB3 1.750 -114 E HG2 2.510 -114 E HG3 2.190 -114 E CA 58.860 -114 E CB 29.660 -114 E CG 36.860 -114 E N 119.580 -115 M H 8.200 -115 M HA 3.910 -115 M HE 2.140 -115 M CA 58.860 -115 M CE 16.860 -115 M N 118.380 -116 W H 8.340 -116 W HA 4.120 -116 W HB2 3.070 -116 W HB3 2.920 -116 W HD1 6.470 -116 W HE1 8.700 -116 W HZ2 6.840 -116 W HH2 7.340 -116 W CA 61.360 -116 W CB 28.860 -116 W N 118.180 -116 W NE1 126.200 -117 H H 8.290 -117 H HA 4.110 -117 H HB2 3.320 -117 H HB3 3.320 -117 H HD2 6.490 -117 H HE1 5.320 -117 H CA 61.860 -117 H CB 30.260 -117 H N 120.180 -118 E H 8.030 -118 E HA 4.100 -118 E HB2 2.000 -118 E HB3 2.000 -118 E HG2 2.260 -118 E HG3 2.380 -118 E CA 59.160 -118 E CB 29.660 -118 E CG 36.260 -118 E N 116.080 -119 G H 8.220 -119 G HA2 3.690 -119 G HA3 3.280 -119 G CA 46.760 -119 G N 106.680 -120 L H 8.740 -120 L HA 3.960 -120 L HB2 2.060 -120 L HB3 0.870 -120 L HG 2.100 -120 L HD1 0.490 -120 L HD2 0.980 -120 L CA 58.060 -120 L CB 41.760 -120 L CG 27.760 -120 L CD1 22.960 -120 L CD2 25.560 -120 L N 120.480 -121 E H 7.830 -121 E HA 3.700 -121 E HG2 2.300 -121 E HG3 2.160 -121 E CA 60.460 -121 E CB 29.360 -121 E CG 36.760 -121 E N 120.980 -122 E H 7.700 -122 E HA 4.310 -122 E HB2 2.070 -122 E HB3 2.070 -122 E HG2 2.210 -122 E HG3 2.210 -122 E CA 58.660 -122 E CB 29.060 -122 E N 120.480 -123 A H 9.210 -123 A HA 3.880 -123 A HB 1.470 -123 A CA 55.560 -123 A CB 18.160 -123 A N 120.580 -124 S H 8.260 -124 S HA 3.780 -124 S HB2 3.820 -124 S HB3 3.900 -124 S CA 61.260 -124 S CB 62.360 -124 S N 112.480 -125 R H 7.510 -125 R HA 3.930 -125 R HB2 1.960 -125 R HB3 1.890 -125 R CA 59.860 -125 R CB 29.960 -125 R N 123.680 -126 L H 8.250 -126 L HA 3.820 -126 L HG 1.650 -126 L HD1 0.590 -126 L HD2 0.740 -126 L CA 57.960 -126 L CB 42.060 -126 L CG 26.660 -126 L CD1 26.660 -126 L CD2 23.260 -126 L N 118.380 -127 Y H 8.280 -127 Y HA 3.790 -127 Y HB2 2.000 -127 Y HB3 2.810 -127 Y HD1 5.340 -127 Y HD2 5.340 -127 Y HE1 6.050 -127 Y HE2 6.050 -127 Y CA 61.460 -127 Y CB 39.360 -127 Y N 117.180 -128 F H 8.450 -128 F HA 3.680 -128 F HB2 2.670 -128 F HB3 2.830 -128 F HD1 7.030 -128 F HD2 7.030 -128 F HE1 6.470 -128 F HE2 6.470 -128 F HZ 6.710 -128 F CA 60.860 -128 F CB 37.760 -128 F N 116.480 -129 G H 7.590 -129 G HA2 3.960 -129 G HA3 3.960 -129 G CA 46.660 -129 G N 107.180 -130 E H 7.160 -130 E HA 4.290 -130 E HB2 1.590 -130 E HB3 1.670 -130 E HG2 2.110 -130 E HG3 2.130 -130 E CA 55.760 -130 E CB 30.160 -130 E CG 36.160 -130 E N 116.680 -131 R H 7.120 -131 R HA 3.800 -131 R HB2 1.290 -131 R HB3 1.790 -131 R HD2 2.890 -131 R HD3 2.890 -131 R CA 56.360 -131 R CB 26.560 -131 R CD 42.760 -131 R N 116.980 -132 N H 8.400 -132 N HA 4.770 -132 N HB2 2.920 -132 N HB3 2.440 -132 N CA 50.860 -132 N CB 37.760 -132 N N 118.180 -133 V H 8.010 -133 V HA 3.430 -133 V HB 1.950 -133 V HG1 0.770 -133 V HG2 0.880 -133 V CA 65.960 -133 V CB 31.760 -133 V CG1 21.760 -133 V CG2 22.760 -133 V N 123.680 -134 K H 8.300 -134 K HA 3.950 -134 K HB2 1.810 -134 K HB3 1.810 -134 K HG2 1.470 -134 K HG3 1.330 -134 K HD2 1.650 -134 K HD3 1.650 -134 K HE2 2.940 -134 K HE3 2.940 -134 K CA 59.860 -134 K CB 32.060 -134 K CG 24.760 -134 K CD 29.260 -134 K N 120.480 -135 G H 7.990 -135 G HA2 3.810 -135 G HA3 3.330 -135 G CA 47.460 -135 G N 105.680 -136 M H 7.630 -136 M HA 3.720 -136 M HB2 2.090 -136 M HB3 2.670 -136 M HG2 2.490 -136 M HG3 2.490 -136 M HE 1.390 -136 M CA 60.160 -136 M CB 32.560 -136 M CE 17.460 -136 M N 121.980 -137 F H 8.310 -137 F HA 4.310 -137 F HB2 3.240 -137 F HB3 3.240 -137 F HD1 7.320 -137 F HD2 7.320 -137 F HE1 7.220 -137 F HE2 7.220 -137 F HZ 7.120 -137 F CA 60.660 -137 F CB 37.860 -137 F N 118.280 -138 E H 8.100 -138 E HA 4.010 -138 E HB2 2.160 -138 E HB3 2.160 -138 E HG2 2.020 -138 E HG3 1.720 -138 E CA 59.160 -138 E CB 29.360 -138 E CG 36.560 -138 E N 117.980 -139 V H 7.400 -139 V HA 3.730 -139 V HB 1.960 -139 V HG1 0.810 -139 V HG2 0.860 -139 V CA 64.860 -139 V CB 32.060 -139 V CG1 21.760 -139 V CG2 23.060 -139 V N 116.880 -140 L H 7.390 -140 L HA 3.850 -140 L HB2 1.450 -140 L HB3 1.800 -140 L HG 1.610 -140 L HD1 0.340 -140 L HD2 0.270 -140 L CA 56.860 -140 L CB 42.160 -140 L CG 26.160 -140 L CD1 25.160 -140 L CD2 21.760 -140 L N 116.280 -141 E H 8.520 -141 E HA 4.140 -141 E HB2 2.130 -141 E HB3 1.990 -141 E HG2 2.370 -141 E HG3 2.170 -141 E CA 62.260 -141 E CB 26.960 -141 E CG 36.860 -141 E N 119.780 -142 P HA 4.270 -142 P HB2 2.140 -142 P HB3 1.530 -142 P HG2 1.830 -142 P HG3 1.830 -142 P HD2 3.550 -142 P HD3 3.470 -142 P CA 65.360 -142 P CB 31.060 -142 P CG 27.960 -142 P CD 50.860 -143 L H 6.640 -143 L HA 3.520 -143 L HB2 0.790 -143 L HB3 -0.920 -143 L HG 1.130 -143 L HD1 -0.020 -143 L HD2 -0.100 -143 L CA 56.760 -143 L CB 38.660 -143 L CG 25.460 -143 L CD1 25.860 -143 L CD2 22.260 -143 L N 119.080 -144 H H 7.660 -144 H HA 4.320 -144 H HB2 3.080 -144 H HB3 3.080 -144 H HD2 6.450 -144 H HE1 5.320 -144 H CA 60.560 -144 H CB 28.660 -144 H N 117.080 -145 A H 8.340 -145 A HA 4.070 -145 A HB 1.350 -145 A CA 55.360 -145 A CB 17.760 -145 A N 122.380 -146 M H 7.540 -146 M HA 3.990 -146 M HB2 1.970 -146 M HB3 1.970 -146 M HG2 2.280 -146 M HG3 2.090 -146 M HE 1.230 -146 M CA 58.260 -146 M CB 31.760 -146 M CG 31.060 -146 M CE 17.060 -146 M N 117.680 -147 M H 7.050 -147 M HA 4.070 -147 M HG2 2.570 -147 M HG3 1.990 -147 M HE 1.700 -147 M CA 56.260 -147 M CG 30.960 -147 M CE 17.360 -147 M N 115.180 -148 E H 7.700 -148 E HA 3.980 -148 E HB2 2.070 -148 E HB3 2.070 -148 E HG2 2.430 -148 E HG3 2.230 -148 E CA 59.060 -148 E CB 29.360 -148 E CG 36.660 -148 E N 119.880 -149 R H 7.560 -149 R HA 4.190 -149 R HB2 1.950 -149 R HB3 1.950 -149 R HG2 1.710 -149 R HG3 1.950 -149 R HD2 3.190 -149 R HD3 3.190 -149 R CA 57.860 -149 R CB 29.760 -149 R CG 26.860 -149 R CD 43.660 -149 R N 116.480 -150 G H 7.560 -150 G HA2 4.420 -150 G HA3 4.160 -150 G CA 43.760 -150 G N 106.280 -151 P HA 4.390 -151 P HB2 2.060 -151 P HB3 1.950 -151 P CA 62.760 -152 Q H 9.680 -152 Q HA 4.420 -152 Q HB2 2.170 -152 Q HB3 1.870 -152 Q HG2 2.350 -152 Q HG3 2.320 -152 Q CA 55.560 -152 Q CB 30.860 -152 Q CG 33.760 -152 Q N 119.080 -153 T H 7.130 -153 T HA 4.610 -153 T HB 4.530 -153 T HG2 1.010 -153 T CA 58.960 -153 T CB 72.260 -153 T CG2 21.260 -153 T N 108.180 -154 L H 7.820 -154 L HA 4.040 -154 L HB2 1.560 -154 L HB3 1.700 -154 L HG 1.630 -154 L HD1 0.810 -154 L HD2 0.860 -154 L CA 58.560 -154 L CB 41.460 -154 L CG 27.060 -154 L CD1 23.460 -154 L CD2 24.460 -154 L N 121.080 -155 K H 7.130 -155 K HA 4.140 -155 K HB2 1.790 -155 K HB3 1.790 -155 K CA 59.660 -155 K CB 32.160 -156 E H 7.790 -156 E HA 3.580 -156 E CA 59.360 -156 E N 121.080 -157 T H 8.380 -157 T HA 3.700 -157 T HB 4.340 -157 T HG2 1.180 -157 T CA 67.460 -157 T CB 68.160 -157 T CG2 21.160 -157 T N 118.380 -158 S H 8.370 -158 S HA 3.950 -158 S CA 61.760 -158 S CB 62.260 -158 S N 117.780 -159 F H 8.120 -159 F HA 4.170 -159 F HB2 3.710 -159 F HB3 3.510 -159 F HD1 7.340 -159 F HD2 7.340 -159 F CA 62.060 -159 F CB 39.460 -159 F N 123.580 -160 N H 9.070 -160 N HA 4.360 -160 N HB2 3.170 -160 N HB3 3.050 -160 N CA 57.160 -160 N CB 39.760 -160 N N 118.280 -161 Q H 8.620 -161 Q HA 3.900 -161 Q HB2 2.130 -161 Q HB3 1.980 -161 Q HG2 2.340 -161 Q HG3 2.500 -161 Q CA 58.860 -161 Q CB 28.260 -161 Q CG 33.960 -161 Q N 118.580 -162 A H 7.310 -162 A HA 3.840 -162 A HB 0.380 -162 A CA 54.360 -162 A CB 17.460 -162 A N 119.580 -163 Y H 7.740 -163 Y HA 4.700 -163 Y HB2 1.500 -163 Y HB3 2.730 -163 Y HD1 5.990 -163 Y HD2 5.990 -163 Y HE1 6.360 -163 Y HE2 6.360 -163 Y CA 57.060 -163 Y CB 40.460 -163 Y N 112.480 -164 G H 8.240 -164 G HA2 4.080 -164 G HA3 3.570 -164 G CA 47.860 -164 G N 107.380 -165 R H 8.390 -165 R HA 3.990 -165 R HB2 1.790 -165 R HB3 1.690 -165 R HD2 3.040 -165 R HD3 3.140 -165 R CA 59.660 -165 R CB 28.960 -165 R N 122.380 -166 D H 7.970 -166 D HA 4.290 -166 D HB2 2.470 -166 D HB3 2.280 -166 D CA 57.560 -166 D CB 40.660 -166 D N 120.180 -167 L H 7.930 -167 L HA 3.860 -167 L HB2 1.030 -167 L HB3 1.770 -167 L HG 1.460 -167 L HD1 -0.210 -167 L HD2 0.100 -167 L CA 57.660 -167 L CB 41.260 -167 L CG 26.060 -167 L CD1 24.360 -167 L CD2 21.060 -167 L N 117.180 -168 M H 8.200 -168 M HA 4.120 -168 M HB2 2.120 -168 M HB3 2.200 -168 M HG2 2.530 -168 M HG3 2.680 -168 M HE 2.010 -168 M CA 58.860 -168 M CB 32.060 -168 M CG 32.160 -168 M CE 16.560 -168 M N 119.580 -169 E H 8.220 -169 E HA 3.870 -169 E HB2 2.100 -169 E HB3 2.060 -169 E HG2 2.270 -169 E HG3 2.370 -169 E CA 59.260 -169 E CB 28.860 -169 E CG 36.760 -169 E N 121.080 -170 A H 8.280 -170 A HA 3.770 -170 A HB 0.570 -170 A CA 56.360 -170 A CB 16.560 -170 A N 123.580 -171 Q H 7.790 -171 Q HA 3.600 -171 Q HG2 1.790 -171 Q HG3 1.760 -171 Q CA 59.460 -171 Q CB 27.460 -171 Q CG 34.060 -171 Q N 116.980 -172 E H 7.750 -172 E HA 3.850 -172 E HB2 1.790 -172 E HB3 1.960 -172 E HG2 1.990 -172 E HG3 1.990 -172 E CA 59.360 -172 E CB 28.460 -172 E CG 35.660 -172 E N 120.180 -173 W H 8.170 -173 W HA 4.300 -173 W HB2 3.060 -173 W HB3 3.030 -173 W HD1 6.960 -173 W HE1 10.600 -173 W HE3 7.640 -173 W HZ2 7.370 -173 W HZ3 7.240 -173 W HH2 7.140 -173 W CA 61.460 -173 W CB 28.760 -173 W N 120.880 -173 W NE1 128.900 -174 C H 8.030 -174 C HA 4.020 -174 C HB2 3.290 -174 C HB3 2.560 -174 C CA 64.560 -174 C CB 26.060 -174 C N 118.280 -175 R H 8.340 -175 R HA 3.910 -175 R HB2 1.680 -175 R HB3 1.790 -175 R HD2 3.040 -175 R HD3 3.140 -175 R CA 59.760 -175 R CB 29.260 -175 R CD 43.060 -175 R N 119.880 -176 K H 8.240 -176 K HA 3.870 -176 K HB2 1.990 -176 K HB3 1.990 -176 K HG2 1.380 -176 K HG3 1.250 -176 K HD2 1.360 -176 K HD3 1.000 -176 K HE2 2.430 -176 K HE3 2.510 -176 K CA 60.560 -176 K CB 31.860 -176 K CG 25.960 -176 K CD 29.860 -176 K CE 41.960 -176 K N 121.480 -177 Y H 8.380 -177 Y HA 4.550 -177 Y HB2 3.430 -177 Y HB3 3.090 -177 Y HD1 7.120 -177 Y HD2 7.120 -177 Y HE1 6.570 -177 Y HE2 6.570 -177 Y CA 60.860 -177 Y CB 37.660 -177 Y N 121.180 -178 M H 8.030 -178 M HA 3.790 -178 M HB2 2.100 -178 M HB3 1.970 -178 M HG2 2.580 -178 M HG3 2.670 -178 M HE 1.650 -178 M CA 58.060 -178 M CB 31.560 -178 M CG 32.560 -178 M CE 16.360 -178 M N 118.080 -179 K H 7.160 -179 K HA 4.220 -179 K HB2 1.790 -179 K HB3 1.790 -179 K HG2 1.310 -179 K HG3 1.410 -179 K HD2 1.550 -179 K HD3 1.550 -179 K HE2 2.850 -179 K HE3 2.850 -179 K CA 57.360 -179 K CB 33.360 -179 K CG 24.860 -179 K CD 28.760 -179 K CE 41.960 -179 K N 115.480 -180 S H 8.920 -180 S HA 4.250 -180 S HB2 3.930 -180 S HB3 3.930 -180 S CA 59.460 -180 S CB 64.160 -180 S N 115.780 -181 G H 8.850 -181 G HA2 3.830 -181 G HA3 3.110 -181 G CA 46.260 -181 G N 113.380 -182 N H 8.880 -182 N HA 4.840 -182 N HB2 3.230 -182 N HB3 2.640 -182 N CA 52.160 -182 N CB 38.260 -182 N N 119.280 -183 V H 9.160 -183 V HA 3.870 -183 V HB 2.280 -183 V HG1 1.050 -183 V HG2 1.080 -183 V CA 65.760 -183 V CB 31.560 -183 V CG1 20.660 -183 V CG2 21.460 -183 V N 127.180 -184 K H 8.300 -184 K HA 4.050 -184 K HB2 1.720 -184 K HB3 1.720 -184 K HG2 1.470 -184 K HG3 1.370 -184 K HD2 1.630 -184 K HD3 1.630 -184 K HE2 2.910 -184 K HE3 2.910 -184 K CA 59.360 -184 K CB 31.760 -184 K CG 25.260 -184 K CD 29.060 -184 K CE 41.960 -185 D H 7.980 -185 D HA 4.550 -185 D HB2 3.210 -185 D HB3 3.030 -185 D CA 58.060 -185 D CB 40.660 -185 D N 119.780 -186 L H 6.790 -186 L HA 4.000 -186 L HB2 1.300 -186 L HB3 1.090 -186 L HG 1.150 -186 L HD1 0.310 -186 L HD2 0.260 -186 L CA 56.760 -186 L CB 41.160 -186 L CG 26.760 -186 L CD1 23.560 -186 L CD2 24.260 -186 L N 118.480 -187 T H 8.520 -187 T HA 3.930 -187 T HB 4.220 -187 T HG2 1.200 -187 T CA 66.760 -187 T CB 68.260 -187 T CG2 22.060 -187 T N 116.280 -188 Q H 7.300 -188 Q HA 3.650 -188 Q HB2 1.010 -188 Q HB3 0.370 -188 Q HG2 1.260 -188 Q HG3 0.960 -188 Q CA 58.560 -188 Q CB 26.760 -188 Q CG 32.560 -188 Q N 119.480 -189 A H 7.250 -189 A HA 3.720 -189 A HB 1.480 -189 A CA 55.860 -189 A CB 19.260 -189 A N 120.380 -190 W H 8.450 -190 W HA 4.390 -190 W HB2 3.420 -190 W HB3 3.110 -190 W HD1 6.530 -190 W HE1 7.980 -190 W HZ2 6.790 -190 W HZ3 6.380 -190 W HH2 7.140 -190 W CA 61.660 -190 W CB 29.160 -190 W N 115.680 -190 W NE1 124.300 -191 D H 8.300 -191 D HA 4.540 -191 D HB2 2.630 -191 D HB3 2.520 -191 D CA 57.860 -191 D CB 39.960 -191 D N 120.780 -192 L H 6.930 -192 L HA 4.100 -192 L HB2 1.140 -192 L HB3 1.840 -192 L HG 1.560 -192 L HD1 0.820 -192 L HD2 0.920 -192 L CA 57.960 -192 L CB 42.860 -192 L CG 27.260 -192 L CD1 23.160 -192 L CD2 26.060 -192 L N 120.680 -193 Y H 8.770 -193 Y HA 3.960 -193 Y HB2 2.480 -193 Y HB3 2.370 -193 Y HD1 7.140 -193 Y HD2 7.140 -193 Y HE1 7.020 -193 Y HE2 7.020 -193 Y CA 61.160 -193 Y CB 38.660 -193 Y N 118.980 -194 Y H 9.540 -194 Y HA 4.540 -194 Y HB2 3.020 -194 Y HB3 3.170 -194 Y HD1 7.170 -194 Y HD2 7.170 -194 Y HE1 6.560 -194 Y HE2 6.560 -194 Y CA 61.060 -194 Y CB 37.160 -194 Y N 117.480 -195 H H 7.620 -195 H HA 4.430 -195 H HB2 3.450 -195 H HB3 3.270 -195 H CA 59.560 -195 H CB 30.160 -195 H N 119.780 -196 V H 7.820 -196 V HA 3.230 -196 V HB 2.120 -196 V HG1 0.960 -196 V HG2 0.270 -196 V CA 67.260 -196 V CB 31.460 -196 V CG1 22.560 -196 V CG2 19.860 -196 V N 119.080 -197 F H 8.990 -197 F HA 3.930 -197 F HB2 3.310 -197 F HB3 3.310 -197 F HD1 7.030 -197 F HD2 7.030 -197 F HE1 6.480 -197 F HE2 6.480 -197 F HZ 7.250 -197 F CA 61.060 -197 F CB 40.060 -197 F N 119.180 -198 R H 8.670 -198 R HA 3.700 -198 R HB2 1.710 -198 R HB3 1.820 -198 R HG2 1.500 -198 R HG3 1.500 -198 R HD2 3.080 -198 R HD3 3.080 -198 R CA 59.160 -198 R CB 30.160 -198 R CG 27.860 -198 R CD 43.360 -198 R N 116.980 -199 R H 7.300 -199 R HA 4.040 -199 R HB2 2.100 -199 R HB3 1.830 -199 R HG2 1.640 -199 R HG3 1.640 -199 R HD2 1.550 -199 R HD3 1.690 -199 R CA 58.660 -199 R CB 30.760 -199 R CG 27.160 -199 R CD 41.360 -199 R N 117.680 -200 I H 7.940 -200 I HA 4.060 -200 I HB 1.850 -200 I HG12 1.120 -200 I HG13 1.270 -200 I HG2 0.620 -200 I HD1 0.800 -200 I CA 63.560 -200 I CB 38.260 -200 I CG2 17.160 -200 I CD1 14.360 -200 I N 115.280 -201 S H 7.490 -201 S HA 4.070 -201 S HB2 3.610 -201 S HB3 3.420 -201 S CA 59.260 -201 S CB 63.760 -201 S N 114.980 -202 K H 7.580 -202 K HA 4.160 -202 K HB2 1.780 -202 K HB3 1.670 -202 K HG2 1.320 -202 K HG3 1.320 -202 K HD2 1.560 -202 K HD3 1.560 -202 K HE2 2.870 -202 K HE3 2.870 -202 K CA 56.460 -202 K CB 32.360 -202 K CG 24.560 -202 K CD 28.860 -202 K CE 42.060 -202 K N 121.480 -203 Q H 7.790 -203 Q HA 4.030 -203 Q HB2 2.000 -203 Q HB3 1.810 -203 Q HG2 2.200 -203 Q HG3 2.200 -203 Q CA 57.460 -203 Q CB 30.260 -203 Q CG 34.260 -203 Q N 126.180 - -S2 -105 0.582742667753 L -111 0.843926684389 L - -pH -7.00 diff --git a/train_model/shifts/R066_bmr6922.tab b/train_model/shifts/R066_bmr6922.tab deleted file mode 100644 index 4b5b89e..0000000 --- a/train_model/shifts/R066_bmr6922.tab +++ /dev/null @@ -1,977 +0,0 @@ -DATA SEQUENCE NSSMNPKSLTDPKLLKNIPMWLKSLRLHKYSDALSGTPWIELIYLDDETLEKKGVLALGARRKLLKAFGIVIDYKERDLIDRSAY - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -439 N HD21 7.720 -439 N HD22 7.730 -439 N CB 39.150 -439 N CG 176.720 -439 N ND2 113.610 -440 S HA 4.460 -440 S HB2 3.860 -440 S HB3 3.950 -440 S C 175.740 -440 S CA 58.780 -440 S CB 63.460 -441 S H 8.370 -441 S HA 4.330 -441 S HB2 3.860 -441 S C 174.550 -441 S CA 59.000 -441 S CB 63.440 -441 S N 118.390 -442 M H 7.920 -442 M HA 4.350 -442 M HB2 1.770 -442 M HB3 1.890 -442 M HG2 2.240 -442 M HG3 2.440 -442 M HE 1.890 -442 M CA 54.200 -442 M CB 31.810 -442 M CG 32.580 -442 M CE 17.680 -442 M N 119.950 -443 N H 7.990 -443 N HA 4.900 -443 N HB2 2.830 -443 N HB3 2.930 -443 N HD21 7.030 -443 N HD22 7.760 -443 N CA 50.530 -443 N CB 39.430 -443 N CG 176.770 -443 N ND2 113.650 -444 P HA 3.780 -444 P HB2 1.570 -444 P HB3 1.630 -444 P HG2 1.910 -444 P HG3 2.130 -444 P HD2 3.850 -444 P HD3 4.000 -444 P C 177.980 -444 P CA 65.360 -444 P CB 32.070 -444 P CG 27.550 -444 P CD 50.860 -445 K H 8.050 -445 K HA 3.820 -445 K HB2 1.800 -445 K HG2 1.440 -445 K HG3 1.510 -445 K HD2 1.710 -445 K HE2 3.020 -445 K C 178.270 -445 K CA 58.670 -445 K CB 31.830 -445 K CG 25.030 -445 K CD 28.850 -445 K CE 41.820 -445 K N 116.270 -446 S H 7.310 -446 S HA 4.410 -446 S HB2 3.810 -446 S HB3 3.870 -446 S C 176.190 -446 S CA 60.150 -446 S CB 62.800 -446 S N 112.780 -447 L H 7.650 -447 L HA 4.020 -447 L HB2 1.380 -447 L HB3 1.580 -447 L HG 1.660 -447 L HD1 0.560 -447 L HD2 0.790 -447 L C 177.760 -447 L CA 56.390 -447 L CB 43.740 -447 L CG 26.380 -447 L CD1 23.760 -447 L CD2 26.670 -447 L N 115.860 -448 T H 6.990 -448 T HA 4.160 -448 T HB 4.390 -448 T HG2 0.850 -448 T C 172.630 -448 T CA 59.430 -448 T CB 68.500 -448 T CG2 20.980 -448 T N 99.500 -449 D H 6.960 -449 D HA 4.670 -449 D HB2 2.850 -449 D HB3 2.960 -449 D C 176.430 -449 D CA 51.860 -449 D CB 42.190 -450 P HA 3.800 -450 P HB2 1.710 -450 P HG2 1.910 -450 P HG3 2.110 -450 P HD2 4.000 -450 P HD3 4.130 -450 P C 177.770 -450 P CA 65.160 -450 P CB 32.530 -450 P CG 28.110 -450 P CD 50.760 -451 K H 8.150 -451 K HA 3.960 -451 K HB2 1.730 -451 K HB3 1.840 -451 K HG2 1.450 -451 K HD2 1.710 -451 K HE2 3.000 -451 K C 179.150 -451 K CA 58.580 -451 K CB 31.720 -451 K CG 25.110 -451 K CD 28.940 -451 K CE 41.790 -451 K N 114.290 -452 L H 7.440 -452 L HA 4.360 -452 L HB2 1.560 -452 L HB3 2.070 -452 L HG 1.670 -452 L HD1 0.770 -452 L HD2 1.020 -452 L C 178.890 -452 L CA 56.510 -452 L CB 42.450 -452 L CG 27.150 -452 L CD1 23.380 -452 L CD2 24.900 -452 L N 117.260 -453 L H 8.230 -453 L HA 3.380 -453 L HB2 -0.230 -453 L HB3 0.800 -453 L HG 1.110 -453 L HD1 -0.650 -453 L HD2 0.000 -453 L C 178.010 -453 L CA 57.340 -453 L CB 39.600 -453 L CG 25.400 -453 L CD1 25.010 -453 L CD2 20.380 -453 L N 118.500 -454 K H 6.980 -454 K HA 4.240 -454 K HB2 1.740 -454 K HB3 2.050 -454 K HG2 1.550 -454 K HG3 1.760 -454 K HD2 1.820 -454 K HE2 3.030 -454 K HE3 3.080 -454 K C 175.450 -454 K CA 56.980 -454 K CB 32.370 -454 K CG 25.910 -454 K CD 28.910 -454 K CE 41.980 -454 K N 109.840 -455 N H 7.690 -455 N HA 5.010 -455 N HB2 2.590 -455 N HB3 3.200 -455 N HD21 6.830 -455 N HD22 7.750 -455 N C 173.730 -455 N CA 50.970 -455 N CB 38.480 -455 N CG 177.620 -455 N N 121.140 -455 N ND2 111.570 -456 I H 8.940 -456 I HA 4.380 -456 I HB 2.400 -456 I HG12 1.550 -456 I HG13 1.790 -456 I HG2 0.960 -456 I HD1 0.460 -456 I C 175.260 -456 I CA 62.160 -456 I CB 33.410 -456 I CG1 26.610 -456 I CG2 17.270 -456 I CD1 7.690 -457 P HA 4.390 -457 P HB2 1.870 -457 P HB3 2.520 -457 P HG2 2.000 -457 P HG3 2.290 -457 P HD2 3.770 -457 P HD3 4.050 -457 P C 180.340 -457 P CA 67.570 -457 P CB 31.470 -457 P CG 28.900 -457 P CD 49.690 -458 M H 7.650 -458 M HA 4.500 -458 M HB2 2.060 -458 M HB3 2.250 -458 M HG2 2.510 -458 M HG3 2.740 -458 M HE 2.060 -458 M C 179.400 -458 M CA 57.010 -458 M CB 32.340 -458 M CG 32.880 -458 M CE 16.990 -458 M N 115.820 -459 W H 8.840 -459 W HA 3.890 -459 W HB2 3.580 -459 W HB3 3.700 -459 W HD1 6.750 -459 W HE1 10.650 -459 W HE3 7.220 -459 W HZ2 7.080 -459 W HZ3 6.760 -459 W HH2 7.040 -459 W C 180.360 -459 W CA 63.250 -459 W CB 28.830 -459 W CD1 125.300 -459 W CE3 119.480 -459 W CZ2 112.910 -459 W CZ3 121.080 -459 W CH2 123.520 -459 W N 127.490 -459 W NE1 131.330 -460 L H 9.650 -460 L HA 3.920 -460 L HB2 1.040 -460 L HB3 2.090 -460 L HG 2.270 -460 L HD1 0.930 -460 L HD2 1.060 -460 L C 181.170 -460 L CA 57.620 -460 L CB 40.860 -460 L CG 27.380 -460 L CD1 26.980 -460 L CD2 23.100 -460 L N 116.850 -461 K H 8.310 -461 K HA 4.430 -461 K HB2 1.960 -461 K HB3 2.140 -461 K HG2 1.070 -461 K HG3 1.390 -461 K HD2 1.240 -461 K HD3 1.390 -461 K HE2 2.650 -461 K C 180.390 -461 K CA 59.380 -461 K CB 31.770 -461 K CG 24.480 -461 K CD 28.470 -461 K CE 41.830 -461 K N 122.060 -462 S H 8.030 -462 S HA 4.170 -462 S HB2 3.850 -462 S C 174.950 -462 S CA 61.820 -462 S CB 62.170 -462 S N 117.730 -463 L H 6.740 -463 L HA 4.250 -463 L HB2 1.260 -463 L HB3 1.400 -463 L HG 1.090 -463 L HD1 -0.250 -463 L HD2 0.470 -463 L C 175.590 -463 L CA 54.050 -463 L CB 44.400 -463 L CG 25.740 -463 L CD1 24.950 -463 L CD2 23.270 -463 L N 119.420 -464 R H 8.340 -464 R HA 4.440 -464 R HB2 2.100 -464 R HB3 2.230 -464 R HG2 1.720 -464 R HG3 1.770 -464 R HD2 3.370 -464 R HE 7.240 -464 R C 177.370 -464 R CA 57.860 -464 R CB 26.070 -464 R CG 28.470 -464 R CD 43.200 -464 R CZ 159.570 -464 R N 114.790 -464 R NE 85.970 -465 L H 8.480 -465 L HA 4.690 -465 L HB2 1.400 -465 L HB3 2.040 -465 L HG 1.540 -465 L HD1 0.590 -465 L HD2 0.880 -465 L C 176.050 -465 L CA 53.780 -465 L CB 43.930 -465 L CG 25.210 -465 L CD1 26.350 -465 L CD2 23.730 -465 L N 119.970 -466 H H 9.710 -466 H HA 4.130 -466 H HB2 2.680 -466 H HB3 3.330 -466 H HD2 7.040 -466 H HE1 7.570 -466 H C 177.440 -466 H CA 58.660 -466 H CB 29.330 -466 H CD2 118.300 -466 H CE1 138.660 -466 H N 120.070 -467 K H 8.380 -467 K HA 4.040 -467 K HB2 0.990 -467 K HB3 1.670 -467 K HG2 0.010 -467 K HG3 0.540 -467 K HD2 1.550 -467 K HE2 2.720 -467 K HE3 2.880 -467 K C 177.250 -467 K CA 58.530 -467 K CB 31.390 -467 K CG 23.020 -467 K CD 29.350 -467 K CE 41.660 -467 K N 124.510 -468 Y H 7.790 -468 Y HA 4.910 -468 Y HB2 2.670 -468 Y HB3 3.380 -468 Y HD1 7.070 -468 Y HE1 6.810 -468 Y C 175.150 -468 Y CA 57.860 -468 Y CB 37.060 -468 Y CD1 133.590 -468 Y N 116.470 -469 S H 7.800 -469 S HA 3.960 -469 S HB2 4.060 -469 S C 177.000 -469 S CA 62.830 -469 S CB 63.230 -469 S N 115.880 -470 D H 8.820 -470 D HA 4.430 -470 D HB2 2.700 -470 D HB3 2.770 -470 D C 178.900 -470 D CA 57.490 -470 D CB 39.590 -470 D N 120.790 -471 A H 8.040 -471 A HA 4.280 -471 A HB 1.550 -471 A C 179.450 -471 A CA 54.470 -471 A CB 18.120 -471 A N 121.540 -472 L H 7.470 -472 L HA 4.550 -472 L HB2 1.660 -472 L HB3 1.720 -472 L HG 1.830 -472 L HD1 0.700 -472 L HD2 0.930 -472 L C 177.370 -472 L CA 54.350 -472 L CB 42.370 -472 L CG 26.590 -472 L CD1 21.430 -472 L CD2 25.910 -472 L N 112.390 -473 S H 8.070 -473 S HA 4.180 -473 S HB2 4.110 -473 S C 175.680 -473 S CA 60.750 -473 S N 113.490 -474 G H 8.690 -474 G HA2 3.990 -474 G CA 45.420 -474 G N 110.140 -475 T H 7.820 -475 T HA 4.700 -475 T HB 4.010 -475 T HG2 1.170 -475 T CA 59.730 -475 T CB 70.430 -475 T CG2 20.940 -476 P HA 4.490 -476 P HB2 1.820 -476 P HB3 2.390 -476 P HG2 1.860 -476 P HG3 2.020 -476 P HD2 3.760 -476 P HD3 3.900 -476 P C 180.050 -476 P CA 62.250 -476 P CB 32.630 -476 P CG 27.470 -476 P CD 50.780 -477 W H 9.210 -477 W HA 3.900 -477 W HB2 2.770 -477 W HB3 3.380 -477 W HD1 7.020 -477 W HE1 10.200 -477 W HE3 6.930 -477 W HZ2 5.820 -477 W HZ3 6.530 -477 W HH2 6.700 -477 W C 175.850 -477 W CA 60.440 -477 W CB 26.840 -477 W CD1 127.590 -477 W CE3 119.670 -477 W CZ2 113.960 -477 W CZ3 121.100 -477 W CH2 124.460 -477 W N 123.160 -477 W NE1 129.430 -478 I H 5.770 -478 I HA 3.020 -478 I HB 0.490 -478 I HG12 0.710 -478 I HG2 0.140 -478 I HD1 0.610 -478 I C 175.190 -478 I CA 63.480 -478 I CB 37.800 -478 I CG1 28.100 -478 I CG2 16.660 -478 I CD1 14.100 -478 I N 115.000 -479 E H 6.990 -479 E HA 4.250 -479 E HB2 1.730 -479 E HB3 1.900 -479 E HG2 2.060 -479 E C 178.430 -479 E CA 56.940 -479 E CB 31.430 -479 E CG 36.400 -479 E N 117.070 -480 L H 8.120 -480 L HA 3.490 -480 L HB2 1.200 -480 L HB3 1.470 -480 L HG 1.270 -480 L HD1 0.630 -480 L HD2 0.920 -480 L C 176.240 -480 L CA 57.500 -480 L CB 43.200 -480 L CG 25.620 -480 L CD1 25.940 -480 L CD2 24.040 -480 L N 122.060 -481 I H 6.880 -481 I HA 2.290 -481 I HB 1.710 -481 I HG12 0.180 -481 I HG13 0.980 -481 I HG2 0.800 -481 I HD1 0.660 -481 I C 174.450 -481 I CA 62.340 -481 I CB 36.760 -481 I CG1 23.330 -481 I CG2 15.140 -481 I CD1 13.730 -481 I N 101.890 -482 Y H 6.610 -482 Y HA 4.400 -482 Y HB2 2.370 -482 Y HB3 3.390 -482 Y HD1 7.180 -482 Y HE1 6.720 -482 Y C 176.360 -482 Y CA 58.490 -482 Y CB 38.540 -482 Y CD1 133.810 -482 Y CE1 118.040 -482 Y N 113.990 -483 L H 7.480 -483 L HA 4.290 -483 L HB2 1.280 -483 L HB3 2.060 -483 L HG 2.160 -483 L HD1 0.840 -483 L HD2 0.880 -483 L C 175.430 -483 L CA 56.120 -483 L CB 42.210 -483 L CG 26.580 -483 L CD1 22.500 -483 L CD2 26.290 -483 L N 121.500 -484 D H 7.460 -484 D HA 4.810 -484 D HB2 2.820 -484 D HB3 3.220 -484 D CA 50.930 -484 D CB 42.590 -484 D N 116.800 -485 D H 8.520 -485 D HA 4.090 -485 D HB2 2.600 -485 D HB3 2.690 -485 D CA 59.150 -485 D CB 43.140 -485 D N 118.200 -486 E H 8.470 -486 E HA 4.120 -486 E HB2 1.970 -486 E HB3 2.120 -486 E HG2 2.250 -486 E HG3 2.360 -486 E C 179.750 -486 E CA 59.290 -486 E CB 29.450 -486 E CG 36.580 -486 E N 116.050 -487 T H 8.450 -487 T HA 4.190 -487 T HB 3.890 -487 T HG2 1.290 -487 T C 176.880 -487 T CA 67.270 -487 T CB 67.160 -487 T CG2 22.540 -487 T N 117.030 -488 L H 8.650 -488 L HA 3.800 -488 L HB2 0.920 -488 L HB3 2.170 -488 L HG 1.980 -488 L HD1 0.790 -488 L HD2 0.920 -488 L C 178.890 -488 L CA 58.290 -488 L CB 42.050 -488 L CG 26.250 -488 L CD1 26.470 -488 L CD2 23.580 -488 L N 120.760 -489 E H 8.120 -489 E HA 3.820 -489 E HB2 1.690 -489 E HB3 2.190 -489 E HG2 2.060 -489 E HG3 2.130 -489 E C 180.620 -489 E CA 59.950 -489 E CB 29.000 -489 E CG 36.020 -489 E N 119.730 -490 K H 8.120 -490 K HA 4.000 -490 K HB2 1.970 -490 K HB3 2.030 -490 K HG2 1.520 -490 K HG3 1.680 -490 K HD2 1.690 -490 K HE2 2.960 -490 K C 179.170 -490 K CA 59.200 -490 K CB 32.280 -490 K CG 25.470 -490 K CD 29.140 -490 K CE 42.040 -490 K N 120.770 -491 K H 8.050 -491 K HA 4.200 -491 K HB2 1.850 -491 K HB3 2.020 -491 K HG2 1.610 -491 K HD2 1.600 -491 K HE2 2.820 -491 K HE3 3.030 -491 K C 176.470 -491 K CA 57.200 -491 K CG 25.400 -491 K CD 29.000 -491 K CE 41.600 -491 K N 116.460 -492 G H 7.640 -492 G HA2 4.640 -492 G HA3 3.620 -492 G C 175.030 -492 G CA 44.300 -492 G N 102.150 -493 V H 8.350 -493 V HA 4.020 -493 V HB 1.660 -493 V HG1 -0.120 -493 V HG2 0.470 -493 V C 175.650 -493 V CA 60.070 -493 V CB 27.180 -493 V CG1 21.680 -493 V CG2 18.950 -493 V N 121.930 -494 L H 7.190 -494 L HA 3.950 -494 L HB2 1.650 -494 L HB3 1.910 -494 L HG 1.720 -494 L HD1 0.900 -494 L HD2 1.020 -494 L C 177.700 -494 L CA 57.270 -494 L CB 41.230 -494 L CG 26.810 -494 L CD1 22.370 -494 L CD2 25.000 -494 L N 123.830 -495 A H 6.920 -495 A HA 4.690 -495 A HB 1.620 -495 A C 176.850 -495 A CA 51.390 -495 A CB 18.800 -495 A N 119.820 -496 L H 8.580 -496 L HA 3.800 -496 L HB2 1.680 -496 L HB3 1.980 -496 L HG 1.370 -496 L HD1 0.900 -496 L HD2 0.930 -496 L C 179.610 -496 L CA 58.480 -496 L CG 27.290 -496 L CD1 25.640 -496 L CD2 23.710 -496 L N 130.680 -497 G H 9.730 -497 G HA2 4.250 -497 G HA3 3.470 -497 G C 176.640 -497 G CA 47.090 -497 G N 106.020 -498 A H 6.320 -498 A HA 3.340 -498 A HB 1.250 -498 A C 178.890 -498 A CA 54.600 -498 A CB 19.440 -498 A N 120.820 -499 R H 7.690 -499 R HA 3.530 -499 R HB2 1.650 -499 R HB3 1.970 -499 R HD2 3.260 -499 R HD3 3.480 -499 R HE 8.190 -499 R C 178.050 -499 R CA 61.520 -499 R CB 30.050 -499 R CG 29.870 -499 R CD 43.710 -499 R CZ 158.470 -499 R N 116.540 -499 R NE 82.750 -500 R H 8.420 -500 R HA 3.710 -500 R HB2 1.670 -500 R HB3 1.800 -500 R HG2 1.500 -500 R HG3 1.690 -500 R HD2 3.080 -500 R HE 7.120 -500 R C 178.930 -500 R CA 59.260 -500 R CB 30.120 -500 R CG 26.880 -500 R CD 43.750 -500 R CZ 159.410 -500 R N 116.090 -500 R NE 84.570 -501 K H 7.140 -501 K HA 3.690 -501 K HB2 1.130 -501 K HB3 1.350 -501 K HG2 1.470 -501 K HD2 1.710 -501 K C 178.270 -501 K CA 59.750 -501 K CB 32.470 -501 K CD 29.210 -501 K N 120.460 -502 L H 7.900 -502 L HA 3.290 -502 L HB2 0.570 -502 L HB3 1.560 -502 L HG 1.410 -502 L HD1 0.640 -502 L HD2 0.710 -502 L C 177.080 -502 L CA 57.680 -502 L CB 41.300 -502 L CG 26.910 -502 L CD1 27.160 -502 L CD2 24.320 -502 L N 118.110 -503 L H 8.220 -503 L HA 3.690 -503 L HB2 1.400 -503 L HB3 1.690 -503 L HG 1.600 -503 L HD1 0.820 -503 L HD2 0.970 -503 L C 181.170 -503 L CA 58.270 -503 L CB 40.920 -503 L CG 27.000 -503 L CD1 25.790 -503 L CD2 23.370 -503 L N 115.360 -504 K H 7.730 -504 K HA 4.000 -504 K HB2 1.810 -504 K HG2 1.260 -504 K HG3 1.450 -504 K HD2 1.570 -504 K HE2 2.870 -504 K C 179.250 -504 K CA 59.240 -504 K CB 32.290 -504 K CG 25.020 -504 K CD 29.480 -504 K CE 41.890 -504 K N 121.290 -505 A H 8.030 -505 A HA 4.040 -505 A HB 1.430 -505 A C 180.400 -505 A CA 55.240 -505 A CB 18.770 -505 A N 122.950 -506 F H 9.710 -506 F HA 4.460 -506 F HB2 3.290 -506 F HB3 4.110 -506 F HD1 7.120 -506 F HE1 7.110 -506 F HZ 6.780 -506 F C 178.750 -506 F CA 56.860 -506 F CD1 133.320 -506 F CZ 127.800 -506 F N 116.510 -507 G H 8.090 -507 G HA2 4.020 -507 G HA3 3.830 -507 G C 176.970 -507 G CA 47.240 -507 G N 104.030 -508 I H 7.460 -508 I HA 4.000 -508 I HB 2.070 -508 I HG12 1.120 -508 I HG13 1.800 -508 I HG2 0.720 -508 I HD1 0.790 -508 I C 177.640 -508 I CA 64.700 -508 I CB 37.720 -508 I CG1 28.860 -508 I CG2 17.090 -508 I CD1 13.860 -508 I N 122.830 -509 V H 7.880 -509 V HA 3.380 -509 V HB 2.270 -509 V HG1 0.940 -509 V HG2 1.170 -509 V C 178.290 -509 V CA 67.560 -509 V CB 31.000 -509 V CG1 23.950 -509 V CG2 22.780 -509 V N 119.130 -510 I H 9.260 -510 I HA 3.400 -510 I HB 1.760 -510 I HG12 0.100 -510 I HG13 1.490 -510 I HG2 0.980 -510 I HD1 0.590 -510 I C 177.630 -510 I CA 66.480 -510 I CB 38.730 -510 I CG1 29.880 -510 I CG2 17.240 -510 I CD1 13.580 -510 I N 119.500 -511 D H 7.620 -511 D HA 4.420 -511 D HB2 2.940 -511 D HB3 3.070 -511 D C 178.160 -511 D CA 57.520 -511 D CB 41.790 -511 D N 118.090 -512 Y H 8.240 -512 Y HA 3.990 -512 Y HB2 2.690 -512 Y HB3 3.270 -512 Y HD1 7.210 -512 Y HE1 6.700 -512 Y C 178.390 -512 Y CA 62.420 -512 Y CB 37.950 -512 Y CD1 132.940 -512 Y CE1 117.700 -512 Y N 118.210 -513 K H 9.330 -513 K HA 4.170 -513 K HB2 2.140 -513 K HB3 2.390 -513 K HG2 1.780 -513 K HG3 1.920 -513 K HD2 1.940 -513 K HE2 3.150 -513 K C 181.060 -513 K CA 60.310 -513 K CB 33.470 -513 K CG 24.390 -513 K CD 30.450 -513 K CE 42.280 -513 K N 122.460 -514 E H 9.320 -514 E HA 4.160 -514 E HB2 2.170 -514 E HB3 2.310 -514 E HG2 2.440 -514 E HG3 2.730 -514 E C 179.060 -514 E CA 59.140 -514 E CB 29.010 -514 E CG 37.080 -514 E N 120.590 -515 R H 7.600 -515 R HA 4.310 -515 R HB2 1.500 -515 R HB3 1.980 -515 R HG2 1.570 -515 R HG3 1.940 -515 R HD2 3.090 -515 R HE 7.290 -515 R C 174.740 -515 R CA 56.450 -515 R CB 30.950 -515 R CG 28.090 -515 R CD 44.000 -515 R CZ 159.230 -515 R N 116.680 -515 R NE 86.030 -516 D H 8.190 -516 D HA 4.620 -516 D HB2 2.420 -516 D HB3 3.240 -516 D C 176.310 -516 D CA 54.640 -516 D CB 39.450 -516 D N 118.510 -517 L H 8.520 -517 L HA 4.450 -517 L HB2 1.340 -517 L HB3 1.540 -517 L HG 1.350 -517 L HD1 0.320 -517 L HD2 0.730 -517 L C 177.830 -517 L CA 54.200 -517 L CB 43.460 -517 L CG 25.790 -517 L CD1 24.510 -517 L CD2 21.990 -517 L N 114.660 -518 I H 7.490 -518 I HA 4.300 -518 I HB 1.950 -518 I HG12 0.860 -518 I HG13 1.650 -518 I HG2 0.730 -518 I HD1 0.820 -518 I C 176.820 -518 I CA 60.890 -518 I CB 38.220 -518 I CG1 29.560 -518 I CG2 16.470 -518 I CD1 14.050 -518 I N 119.830 -519 D H 9.360 -519 D HA 4.410 -519 D HB2 2.560 -519 D HB3 2.820 -519 D C 177.240 -519 D CA 55.820 -519 D CB 43.610 -519 D N 130.690 -520 R H 8.750 -520 R HA 4.330 -520 R HB2 2.040 -520 R HG2 1.890 -520 R HD2 3.190 -520 R HE 7.280 -520 R C 178.610 -520 R CA 58.090 -520 R CB 29.030 -520 R CG 26.310 -520 R CD 42.330 -520 R CZ 159.370 -520 R N 123.460 -520 R NE 83.400 -521 S H 9.060 -521 S HA 4.430 -521 S HB2 3.940 -521 S HB3 4.030 -521 S C 175.550 -521 S CA 60.620 -521 S CB 62.980 -521 S N 115.440 -522 A H 8.390 -522 A HA 4.130 -522 A HB 1.120 -522 A CA 53.360 -522 A CB 19.780 -522 A N 122.230 -523 Y H 7.670 -523 Y HA 4.370 -523 Y HB2 3.010 -523 Y HB3 3.190 -523 Y HD1 7.340 -523 Y HE1 6.730 -523 Y CD1 133.610 -523 Y CE1 118.250 - -S2 - -pH -6.25 diff --git a/train_model/shifts/R067_bmr6923.tab b/train_model/shifts/R067_bmr6923.tab deleted file mode 100644 index 2775a9d..0000000 --- a/train_model/shifts/R067_bmr6923.tab +++ /dev/null @@ -1,1334 +0,0 @@ -DATA SEQUENCE PAEEAEQPGALAREFLAAMEPEPAPAPAPEEWLDILGNGLLRKKTLVPGPGSSRPVKGQVVTVHLQTSLENGTRVQEEPELVFTLGDCDVIQALDLSVPLMDVGETAMVTADSKYCYGPQGSRSPYIPHAALCLEVTLKTAVDLE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -62 P HA 4.430 -62 P HB2 2.320 -62 P HB3 2.040 -62 P HG2 1.950 -62 P HD2 3.810 -62 P HD3 3.660 -62 P C 176.660 -62 P CA 62.970 -62 P CB 31.940 -62 P CG 27.520 -62 P CD 49.960 -63 A H 8.350 -63 A HA 4.290 -63 A HB 1.400 -63 A C 177.890 -63 A CA 52.610 -63 A CB 19.130 -63 A N 124.040 -64 E H 8.420 -64 E HA 4.270 -64 E HB2 1.940 -64 E HB3 1.400 -64 E HG2 2.270 -64 E CA 56.770 -64 E CB 30.110 -64 E CG 36.270 -64 E N 119.340 -65 E H 8.320 -65 E HA 4.280 -65 E HB2 1.930 -65 E HB3 1.820 -65 E HG2 2.260 -65 E HG3 2.060 -65 E C 176.120 -65 E CA 56.600 -65 E CB 30.200 -65 E CG 36.160 -66 A H 8.200 -66 A HA 4.320 -66 A HB 1.400 -66 A C 177.840 -66 A CA 52.540 -66 A N 124.370 -67 E H 8.280 -67 E HA 4.260 -67 E HB2 2.040 -67 E HB3 1.950 -67 E HG2 2.270 -67 E HG3 2.230 -67 E C 176.280 -67 E CA 56.370 -67 E CB 30.280 -67 E CG 36.160 -67 E N 119.690 -68 Q H 8.350 -68 Q HA 4.640 -68 Q HB2 1.950 -68 Q HB3 1.940 -68 Q HG2 2.400 -68 Q HG3 2.400 -68 Q HE21 7.510 -68 Q HE22 6.850 -68 Q CA 53.490 -68 Q CB 28.890 -68 Q N 122.010 -68 Q NE2 111.590 -69 P HA 4.430 -69 P HB2 2.320 -69 P HB3 2.060 -69 P HG2 1.950 -69 P HG3 1.900 -69 P HD2 3.800 -69 P HD3 3.650 -69 P C 177.730 -69 P CA 63.570 -69 P CB 31.830 -69 P CG 27.450 -69 P CD 51.110 -70 G H 8.500 -70 G HA2 3.940 -70 G HA3 3.940 -70 G C 174.120 -70 G CA 45.280 -70 G N 109.190 -71 A H 8.030 -71 A HA 4.270 -71 A HB 1.410 -71 A C 176.330 -71 A CA 52.770 -71 A CB 19.150 -71 A N 123.190 -72 L H 8.100 -72 L HA 4.330 -72 L HB2 1.650 -72 L HB3 1.610 -72 L HG 1.390 -72 L HD1 0.930 -72 L HD2 0.880 -72 L C 176.840 -72 L CA 55.310 -72 L CB 42.490 -72 L CG 26.930 -72 L CD1 24.440 -72 L CD2 23.630 -72 L N 120.360 -73 A H 8.140 -73 A HA 4.310 -73 A HB 1.420 -73 A C 177.300 -73 A CA 52.580 -73 A CB 18.850 -73 A N 124.240 -74 R H 8.190 -74 R HA 4.230 -74 R HB2 1.800 -74 R HB3 1.630 -74 R HG2 1.410 -74 R HD2 3.210 -74 R C 176.570 -74 R CA 56.590 -74 R CB 30.550 -74 R CG 27.080 -74 R CD 43.320 -74 R N 119.690 -75 E H 8.430 -75 E HA 4.210 -75 E HB2 1.930 -75 E HB3 1.900 -75 E HG2 2.170 -75 E HG3 2.110 -75 E C 177.880 -75 E CA 57.110 -75 E CB 30.030 -75 E CG 36.260 -75 E N 120.650 -76 F H 8.110 -76 F HA 4.600 -76 F HB2 3.180 -76 F HB3 3.050 -76 F C 174.600 -76 F CA 57.800 -76 F CB 39.270 -76 F N 120.360 -77 L H 7.970 -77 L HA 4.290 -77 L HB2 1.620 -77 L HB3 1.580 -77 L HG 1.530 -77 L HD1 0.910 -77 L HD2 0.890 -77 L CA 55.120 -77 L CB 42.490 -77 L CG 26.740 -77 L CD1 24.240 -77 L CD2 23.630 -77 L N 123.290 -78 A H 8.070 -78 A HA 4.250 -78 A HB 1.400 -78 A C 177.550 -78 A CA 52.550 -78 A CB 18.980 -79 A H 8.040 -79 A HA 4.310 -79 A HB 1.400 -79 A CA 52.460 -79 A CB 19.020 -79 A N 122.220 -80 M H 8.130 -80 M HA 4.470 -80 M HB2 2.090 -80 M HG2 2.600 -80 M HG3 2.530 -80 M HE 2.000 -80 M C 175.860 -80 M CA 55.430 -80 M CB 33.130 -80 M CG 31.900 -80 M CE 21.900 -81 E H 8.280 -81 E HA 4.590 -81 E HB2 2.040 -81 E HB3 1.900 -81 E HG2 2.300 -81 E HG3 2.290 -81 E CA 54.720 -81 E CB 29.580 -81 E N 123.130 -82 P HA 4.430 -82 P HB2 2.290 -82 P HB3 2.230 -82 P HG2 2.020 -82 P HG3 1.910 -82 P HD2 3.800 -82 P HD3 3.710 -82 P C 176.550 -82 P CA 62.850 -82 P CB 31.940 -82 P CG 27.460 -82 P CD 50.210 -83 E H 8.390 -83 E HA 4.550 -83 E CA 54.290 -83 E CB 29.500 -83 E N 122.220 -84 P HA 4.410 -84 P HB2 2.280 -84 P HB3 2.020 -84 P HG2 1.900 -84 P HD2 3.810 -84 P HD3 3.680 -84 P C 176.240 -84 P CA 62.750 -84 P CB 31.930 -84 P CG 27.340 -84 P CD 50.130 -85 A H 8.330 -85 A HA 4.590 -85 A CA 50.150 -85 A CB 17.950 -85 A N 125.520 -86 P HA 4.720 -86 P HB2 2.380 -86 P HB3 2.120 -86 P HG2 1.940 -86 P HG3 1.910 -86 P HD2 3.570 -86 P HD3 3.510 -86 P C 175.530 -86 P CA 62.480 -86 P CB 34.220 -86 P CG 24.940 -86 P CD 50.150 -87 A H 8.490 -87 A HA 4.550 -87 A HB 1.400 -87 A CA 50.730 -87 A CB 17.640 -87 A N 125.530 -88 P HA 4.420 -88 P HB2 2.290 -88 P HB3 2.030 -88 P HG2 1.910 -88 P HD2 3.800 -88 P HD3 3.650 -88 P C 176.280 -88 P CA 62.600 -88 P CB 31.910 -88 P CG 27.360 -88 P CD 50.080 -89 A H 8.380 -89 A HA 4.610 -89 A HB 1.370 -89 A CA 50.290 -89 A CB 18.000 -89 A N 125.600 -90 P HA 4.430 -90 P HB2 2.330 -90 P HB3 2.060 -90 P HG2 1.950 -90 P C 177.090 -90 P CA 62.940 -90 P CB 31.810 -90 P CG 27.130 -90 P CD 56.210 -91 E H 8.500 -91 E HA 4.260 -91 E HB2 1.950 -91 E HB3 1.940 -91 E HG2 2.270 -91 E HG3 2.230 -91 E C 176.440 -91 E CA 56.650 -91 E CB 30.070 -91 E CG 36.270 -91 E N 120.310 -92 E H 8.410 -92 E HA 4.260 -92 E HB2 2.060 -92 E HB3 2.050 -92 E HG2 2.230 -92 E HG3 2.220 -92 E C 175.810 -92 E CA 56.500 -92 E CB 30.250 -92 E CG 36.240 -92 E N 121.470 -93 W H 8.260 -93 W HA 4.700 -93 W HB2 3.060 -93 W HB3 2.870 -93 W HE1 10.080 -93 W C 175.890 -93 W CA 55.930 -93 W CB 30.660 -93 W N 119.800 -93 W NE1 129.430 -94 L H 9.580 -94 L HA 4.580 -94 L HB2 1.500 -94 L HB3 1.490 -94 L HG 1.460 -94 L HD1 0.990 -94 L HD2 0.970 -94 L C 175.970 -94 L CA 54.710 -94 L CG 27.540 -94 L CD1 25.640 -94 L CD2 25.450 -94 L N 125.850 -95 D H 8.980 -95 D HA 4.780 -95 D HB2 2.410 -95 D HB3 2.410 -95 D C 176.610 -95 D CA 53.200 -95 D CB 39.660 -95 D N 127.310 -96 I H 8.300 -96 I HA 4.290 -96 I C 176.880 -96 I CA 66.870 -96 I N 124.500 -97 L H 8.640 -97 L HA 4.610 -97 L HB2 1.600 -97 L HG 1.370 -97 L HD1 0.820 -97 L HD2 0.590 -97 L C 178.120 -97 L CA 53.820 -97 L CB 41.830 -97 L CG 26.490 -97 L CD1 26.230 -97 L CD2 22.440 -97 L N 114.530 -98 G H 7.580 -98 G HA2 4.130 -98 G HA3 3.610 -98 G C 172.950 -98 G CA 46.270 -98 G N 107.980 -99 N H 7.090 -99 N HA 4.880 -99 N HB2 2.780 -99 N HB3 2.760 -99 N C 176.340 -99 N CA 51.220 -99 N CB 38.880 -99 N N 113.810 -100 G H 9.900 -100 G HA2 4.060 -100 G HA3 3.500 -100 G C 174.640 -100 G CA 45.590 -100 G N 111.130 -101 L H 7.660 -101 L HA 4.380 -101 L HD1 0.940 -101 L HD2 0.840 -101 L C 175.910 -101 L CA 55.720 -101 L CB 43.090 -101 L CD1 25.800 -101 L CD2 25.490 -101 L N 117.340 -102 L H 8.370 -102 L HA 5.220 -102 L HG 1.290 -102 L HD1 0.790 -102 L HD2 0.510 -102 L C 174.610 -102 L CA 54.340 -102 L CB 43.530 -102 L CG 27.360 -102 L CD1 25.480 -102 L CD2 25.130 -102 L N 123.680 -103 R H 8.820 -103 R HA 5.930 -103 R HB2 1.820 -103 R HB3 1.780 -103 R HG2 1.350 -103 R HG3 1.330 -103 R HD2 2.790 -103 R C 174.620 -103 R CA 54.350 -103 R CB 34.970 -103 R CG 27.050 -103 R CD 44.020 -103 R N 125.160 -104 K H 9.030 -104 K HA 5.950 -104 K HB2 1.770 -104 K HG2 1.460 -104 K HG3 1.380 -104 K HE2 2.790 -104 K HE3 2.770 -104 K CA 54.500 -104 K CB 36.900 -104 K CG 25.020 -104 K CD 29.220 -104 K CE 41.700 -104 K N 120.620 -105 K H 9.530 -105 K HA 4.670 -105 K HE2 2.320 -105 K C 175.300 -105 K CA 54.490 -105 K CB 34.590 -105 K CG 24.390 -105 K CD 29.010 -105 K CE 42.030 -106 T H 9.120 -106 T HA 3.970 -106 T CA 65.750 -106 T N 125.260 -107 L H 9.130 -107 L HA 4.460 -107 L HB2 1.580 -107 L HB3 1.560 -107 L HG 1.410 -107 L HD1 0.840 -107 L HD2 0.760 -107 L CG 30.180 -107 L CD1 25.330 -108 V H 8.150 -108 V HA 4.490 -108 V HB 2.070 -108 V HG1 1.060 -108 V HG2 0.900 -108 V CA 59.330 -108 V CB 36.180 -109 P HA 4.420 -109 P HB2 2.280 -109 P HB3 2.020 -109 P HG2 1.900 -109 P HG3 1.900 -109 P HD2 3.800 -109 P HD3 3.650 -109 P C 177.490 -109 P CA 62.390 -110 G H 9.210 -110 G HA2 4.040 -110 G HA3 3.400 -110 G CA 43.640 -110 G N 106.870 -112 P HA 4.430 -112 P HB2 2.320 -112 P HB3 2.030 -112 P HG2 1.950 -112 P HG3 1.950 -112 P HD2 3.800 -112 P HD3 3.690 -112 P CA 63.910 -112 P CB 31.040 -113 G H 8.840 -113 G HA2 4.180 -113 G HA3 3.750 -113 G C 174.700 -113 G CA 45.170 -114 S H 7.810 -114 S HA 4.370 -114 S HB2 4.040 -114 S HB3 3.970 -114 S C 173.690 -114 S CA 58.580 -114 S CB 64.300 -114 S N 115.560 -115 S H 8.200 -115 S HA 4.770 -115 S HB2 3.880 -115 S HB3 3.810 -115 S C 172.830 -115 S CA 57.690 -115 S CB 65.200 -115 S N 115.710 -116 R H 8.020 -116 R HA 5.200 -116 R HB2 1.770 -116 R HB3 1.750 -116 R HG2 1.560 -116 R HG3 1.550 -116 R HD2 3.190 -116 R HD3 3.070 -116 R CA 53.770 -116 R N 120.540 -117 P HA 4.950 -117 P HB2 2.480 -117 P HB3 2.130 -117 P HG2 1.970 -117 P HG3 1.880 -117 P HD2 3.580 -117 P HD3 3.530 -117 P C 174.330 -117 P CA 61.950 -117 P CB 32.410 -118 V H 7.930 -118 V HA 4.420 -118 V HB 2.340 -118 V HG1 0.930 -118 V HG2 0.780 -118 V C 175.150 -118 V CA 59.030 -118 V CB 35.020 -118 V CG1 20.950 -118 V N 113.670 -119 K H 8.250 -119 K HA 3.610 -119 K HB2 1.800 -119 K HB3 1.790 -119 K HG2 1.340 -119 K HD2 1.720 -119 K HD3 1.580 -119 K HE2 3.040 -119 K C 176.980 -119 K CA 59.150 -119 K CB 32.280 -119 K CG 24.560 -119 K CD 29.330 -119 K N 121.900 -120 G H 8.740 -120 G HA2 4.440 -120 G HA3 3.540 -120 G C 174.930 -120 G CA 44.790 -120 G N 113.590 -121 Q H 8.070 -121 Q HA 4.470 -121 Q HB2 2.160 -121 Q HG2 2.480 -121 Q C 174.630 -121 Q CA 57.250 -121 Q CB 30.010 -121 Q CG 36.570 -121 Q N 117.980 -122 V H 8.820 -122 V HA 4.280 -122 V HB 1.740 -122 V HG1 0.860 -122 V HG2 0.490 -122 V C 177.080 -122 V CA 62.330 -122 V CB 30.730 -122 V CG1 21.330 -122 V N 121.180 -123 V H 9.130 -123 V HA 5.070 -123 V HB 1.700 -123 V HG1 0.680 -123 V HG2 0.670 -123 V C 173.330 -123 V CA 58.400 -123 V CB 33.600 -123 V CG1 18.700 -123 V N 124.630 -124 T H 7.830 -124 T HA 5.310 -124 T HB 3.980 -124 T HG2 1.070 -124 T C 174.870 -124 T CA 61.220 -124 T CB 70.170 -124 T CG2 20.640 -124 T N 114.640 -125 V H 9.590 -125 V HA 5.590 -125 V HB 2.220 -125 V HG1 1.090 -125 V HG2 0.950 -125 V C 173.700 -125 V CA 57.550 -125 V CB 34.840 -125 V CG1 21.300 -125 V CG2 20.800 -125 V N 119.280 -126 H H 8.740 -126 H HA 5.400 -126 H HB2 3.180 -126 H HB3 3.120 -126 H C 174.780 -126 H CA 54.310 -126 H CB 34.150 -126 H N 121.270 -127 L H 9.000 -127 L HA 5.380 -127 L HB2 1.480 -127 L HG 1.020 -127 L HD1 0.940 -127 L HD2 0.810 -127 L C 174.800 -127 L CA 53.800 -127 L CB 47.070 -127 L CG 36.580 -127 L CD1 27.200 -127 L CD2 25.490 -127 L N 129.430 -128 Q H 9.050 -128 Q HA 5.030 -128 Q HB2 2.200 -128 Q HG2 2.320 -128 Q HG3 2.210 -128 Q HE21 7.480 -128 Q HE22 6.660 -128 Q C 174.690 -128 Q CA 55.560 -128 Q CB 32.120 -128 Q CG 34.850 -128 Q CD 174.590 -128 Q N 126.040 -128 Q NE2 111.130 -129 T H 9.120 -129 T HA 4.900 -129 T HB 4.010 -129 T HG2 1.180 -129 T C 174.070 -129 T CA 62.470 -129 T CB 69.630 -129 T CG2 23.630 -129 T N 123.390 -130 S H 9.200 -130 S HA 5.530 -130 S HB2 3.730 -130 S C 173.070 -130 S CA 57.470 -130 S N 122.710 -131 L H 8.640 -131 L HA 4.720 -131 L HB2 1.920 -131 L HB3 1.730 -131 L HD1 0.970 -131 L HD2 0.850 -131 L C 179.020 -131 L CA 54.160 -131 L CB 41.610 -131 L CG 27.030 -131 L CD1 24.710 -131 L CD2 22.520 -131 L N 119.240 -132 E H 8.690 -132 E HA 3.990 -132 E HB2 2.050 -132 E HB3 2.010 -132 E HG2 2.270 -132 E HG3 2.210 -132 E C 172.860 -132 E CA 59.230 -132 E CB 29.570 -132 E CG 36.270 -132 E N 121.340 -133 N H 7.710 -133 N HA 4.590 -133 N HB2 2.610 -133 N HB3 1.920 -133 N C 176.380 -133 N CA 52.720 -133 N CB 37.180 -133 N N 113.110 -134 G H 8.200 -134 G HA2 4.420 -134 G HA3 3.770 -134 G C 174.970 -134 G CA 44.850 -134 G N 107.880 -135 T H 7.770 -135 T HA 4.050 -135 T HG2 1.240 -135 T C 173.800 -135 T CA 64.150 -135 T CB 69.470 -135 T CG2 20.940 -135 T N 117.720 -136 R H 8.930 -136 R HA 4.510 -136 R HB2 1.880 -136 R HG2 1.710 -136 R HG3 1.660 -136 R HD2 3.240 -136 R CA 57.010 -136 R CB 30.100 -136 R CG 27.310 -136 R CD 43.220 -136 R N 129.390 -137 V H 8.900 -137 V HA 4.380 -137 V HB 1.950 -137 V HG1 0.900 -137 V HG2 0.820 -137 V C 175.530 -137 V CA 62.480 -137 V CB 33.490 -138 Q H 7.780 -138 Q HA 4.660 -138 Q HB2 2.100 -138 Q HB3 1.950 -138 Q HG2 2.390 -138 Q HG3 2.180 -138 Q HE21 7.700 -138 Q HE22 6.700 -138 Q C 173.180 -138 Q CA 55.900 -138 Q CB 31.780 -138 Q CG 33.610 -138 Q CD 173.090 -138 Q N 117.890 -138 Q NE2 110.960 -139 E H 8.710 -139 E HA 5.050 -139 E HB2 2.080 -139 E HB3 2.080 -139 E HG2 2.210 -139 E HG3 2.210 -139 E C 174.460 -139 E CA 55.800 -139 E CB 31.980 -139 E CG 36.350 -139 E N 125.560 -140 E H 9.070 -140 E HA 5.030 -140 E HB2 1.940 -140 E HB3 1.930 -140 E HG2 2.190 -140 E HG3 2.100 -140 E CA 52.490 -140 E CB 32.030 -140 E N 125.640 -141 P HA 4.290 -141 P HB2 2.270 -141 P HG2 1.880 -141 P HD2 3.970 -141 P C 175.690 -141 P CA 64.000 -141 P CB 32.540 -141 P CG 26.740 -141 P CD 52.020 -142 E H 8.300 -142 E HA 4.420 -142 E HB2 2.060 -142 E HB3 1.970 -142 E C 173.850 -142 E CA 54.910 -142 E CB 30.830 -142 E CG 36.810 -142 E N 118.390 -143 L H 8.820 -143 L HA 4.630 -143 L HB2 1.590 -143 L HD1 0.940 -143 L HD2 0.770 -143 L C 174.550 -143 L CA 55.200 -143 L CB 42.460 -143 L CG 27.760 -143 L CD1 26.450 -143 L CD2 23.310 -143 L N 128.010 -144 V H 8.350 -144 V HA 5.370 -144 V HB 1.890 -144 V HG1 0.990 -144 V HG2 0.730 -144 V C 176.440 -144 V CA 60.730 -144 V CG1 20.930 -144 V CG2 20.650 -144 V N 128.390 -145 F H 8.890 -145 F HA 4.980 -145 F HB2 3.140 -145 F HB3 3.080 -145 F C 172.410 -145 F CA 56.030 -145 F CB 40.720 -145 F N 122.590 -146 T H 9.130 -146 T HA 4.580 -146 T HB 4.140 -146 T HG2 0.980 -146 T C 175.280 -146 T CA 62.230 -146 T CB 68.280 -146 T CG2 21.660 -146 T N 117.720 -147 L H 8.970 -147 L HA 4.370 -147 L HB2 1.960 -147 L HG 1.790 -147 L HD1 1.050 -147 L HD2 0.740 -147 L C 178.190 -147 L CA 56.730 -147 L CB 42.200 -147 L CG 26.220 -147 L CD1 25.950 -147 L CD2 24.970 -147 L N 131.070 -148 G H 10.630 -148 G HA2 4.270 -148 G HA3 3.930 -148 G C 174.250 -148 G CA 45.890 -148 G N 119.680 -149 D H 7.820 -149 D HA 4.870 -149 D HB2 2.900 -149 D HB3 2.680 -149 D C 175.630 -149 D CA 54.360 -149 D CB 40.950 -149 D N 121.170 -150 C H 8.940 -150 C HA 4.270 -150 C HB2 3.230 -150 C HB3 3.200 -150 C C 174.610 -150 C CA 59.320 -150 C CB 26.360 -150 C N 116.930 -151 D H 9.100 -151 D HA 4.660 -151 D HB2 2.730 -151 D HB3 2.650 -151 D C 176.080 -151 D CA 55.160 -151 D CB 41.860 -151 D N 119.420 -152 V H 6.780 -152 V HA 4.300 -152 V HB 1.800 -152 V HG1 0.320 -152 V HG2 0.100 -152 V C 175.340 -152 V CA 58.980 -152 V CB 34.310 -152 V CG1 21.400 -152 V CG2 17.530 -152 V N 110.820 -153 I H 7.640 -153 I HA 4.340 -153 I HG2 0.740 -153 I C 177.400 -153 I CA 62.220 -153 I CB 38.610 -153 I CG1 29.080 -153 I CG2 18.130 -153 I N 112.380 -154 Q H 9.060 -154 Q HA 4.020 -154 Q HB2 2.490 -154 Q HG2 2.650 -154 Q HE21 7.740 -154 Q HE22 6.770 -154 Q C 177.840 -154 Q CA 59.150 -154 Q CB 29.300 -154 Q CG 34.900 -154 Q CD 177.750 -154 Q N 124.380 -154 Q NE2 111.640 -155 A H 8.970 -155 A HA 3.830 -155 A HB 1.130 -155 A C 178.950 -155 A CA 54.620 -155 A CB 20.120 -155 A N 115.750 -156 L H 7.260 -156 L HA 4.190 -156 L HB2 1.510 -156 L HB3 1.360 -156 L HD1 0.760 -156 L HD2 0.740 -156 L CA 56.520 -156 L CB 43.140 -156 L CG 27.200 -156 L CD1 24.640 -156 L CD2 24.300 -156 L N 114.100 -157 D H 7.200 -157 D HA 4.610 -157 D HB2 2.590 -157 D HB3 2.410 -157 D C 177.810 -157 D CA 57.330 -157 D CB 42.260 -158 L H 8.230 -158 L HA 4.270 -158 L HB2 1.800 -158 L HG 1.200 -158 L HD1 0.840 -158 L HD2 0.680 -158 L C 177.940 -158 L CA 55.290 -158 L CB 43.290 -158 L CG 26.400 -158 L CD1 26.050 -158 L CD2 22.180 -158 L N 109.730 -159 S H 7.180 -159 S HA 4.470 -159 S HB2 3.540 -159 S C 175.280 -159 S CA 60.640 -159 S CB 64.630 -159 S N 111.570 -160 V H 7.950 -160 V HA 3.980 -160 V HB 2.290 -160 V HG1 1.300 -160 V HG2 1.020 -160 V CA 67.590 -160 V CB 29.940 -160 V N 124.640 -161 P HA 4.320 -161 P HB2 2.430 -161 P HB3 2.110 -161 P HG2 1.790 -161 P HG3 1.630 -161 P HD2 3.640 -161 P HD3 3.130 -161 P C 175.680 -161 P CA 65.650 -161 P CB 30.810 -162 L H 7.390 -162 L HA 4.370 -162 L HB2 1.800 -162 L HB3 1.720 -162 L HG 1.620 -162 L HD1 0.980 -162 L HD2 0.880 -162 L C 175.720 -162 L CA 53.080 -162 L CG 27.660 -162 L CD1 26.020 -162 L CD2 23.150 -162 L N 114.910 -163 M H 7.880 -163 M HA 4.390 -163 M HB2 2.190 -163 M HG2 2.460 -163 M HE 2.090 -163 M C 173.360 -163 M CA 54.510 -163 M CB 35.140 -163 M CG 32.210 -163 M N 121.070 -164 D H 7.670 -164 D HA 4.750 -164 D HB2 2.290 -164 D HB3 2.570 -164 D C 177.620 -164 D CA 52.970 -164 D CB 41.780 -164 D N 117.090 -165 V H 8.480 -165 V HA 3.330 -165 V HB 2.050 -165 V HG1 0.940 -165 V HG2 0.840 -165 V C 176.980 -165 V CA 66.870 -165 V CB 30.570 -165 V N 121.510 -166 G H 8.830 -166 G HA2 4.410 -166 G HA3 3.720 -166 G C 174.110 -166 G CA 44.810 -166 G N 116.280 -167 E H 8.490 -167 E HA 4.650 -167 E HB2 2.210 -167 E HB3 2.010 -167 E HG2 2.740 -167 E HG3 2.700 -167 E C 176.490 -167 E CA 55.830 -167 E CB 33.190 -167 E CG 37.730 -167 E N 124.240 -168 T H 8.990 -168 T HA 5.600 -168 T HG2 1.190 -168 T C 173.790 -168 T CA 62.180 -168 T CB 70.420 -168 T CG2 21.540 -168 T N 119.230 -169 A H 9.970 -169 A HA 5.190 -169 A HB 1.530 -169 A C 174.360 -169 A CA 50.500 -169 A CB 23.270 -169 A N 131.150 -170 M H 9.110 -170 M HA 5.520 -170 M HB2 2.020 -170 M HB3 1.930 -170 M HG2 2.660 -170 M HG3 2.530 -170 M C 174.420 -170 M CA 54.080 -170 M CB 35.140 -170 M CG 32.530 -170 M N 119.750 -171 V H 9.720 -171 V HA 5.610 -171 V HB 2.020 -171 V HG1 0.920 -171 V HG2 0.870 -171 V C 176.190 -171 V CA 60.320 -171 V CB 35.270 -171 V CG1 20.920 -171 V CG2 20.730 -171 V N 127.840 -172 T H 9.300 -172 T HA 5.140 -172 T HB 4.120 -172 T HG2 1.120 -172 T C 173.690 -172 T CA 60.090 -172 T CB 69.660 -172 T CG2 21.630 -172 T N 119.310 -173 A H 8.660 -173 A HA 5.360 -173 A HB 1.110 -173 A C 174.360 -173 A CA 50.000 -173 A CB 25.000 -173 A N 126.560 -174 D H 8.180 -174 D HA 4.520 -174 D HB2 2.490 -174 D C 176.740 -174 D CA 55.240 -174 D CB 46.920 -174 D N 120.470 -175 S H 8.610 -175 S HA 3.950 -175 S HB2 3.510 -175 S HB3 3.590 -175 S C 177.260 -175 S CA 62.410 -175 S CB 62.280 -175 S N 120.440 -176 K H 9.150 -176 K HA 3.980 -176 K HB2 1.650 -176 K HB3 1.400 -176 K HG2 0.910 -176 K HG3 0.670 -176 K HD2 1.270 -176 K HE2 2.770 -176 K CA 59.110 -176 K CG 23.390 -176 K CD 29.100 -176 K N 125.580 -177 Y H 7.600 -177 Y HA 4.710 -177 Y HB2 3.260 -177 Y HB3 2.570 -177 Y C 173.440 -177 Y CA 57.550 -177 Y CB 38.950 -178 C H 7.730 -178 C HA 4.470 -178 C HB2 3.270 -178 C HB3 2.650 -178 C C 173.870 -178 C CA 57.140 -178 C CB 27.160 -178 C N 119.730 -179 Y H 9.370 -179 Y HA 4.540 -179 Y HB2 3.080 -179 Y HB3 2.690 -179 Y C 176.460 -179 Y CA 58.820 -179 Y N 122.380 -180 G H 8.010 -180 G HA2 4.110 -180 G HA3 3.580 -180 G CA 46.250 -180 G N 106.580 -181 P HA 3.970 -181 P HB2 2.130 -181 P HB3 2.020 -181 P HG2 1.890 -181 P HG3 1.890 -181 P HD2 3.600 -181 P HD3 3.590 -181 P C 176.420 -181 P CA 63.850 -181 P CB 32.540 -181 P CG 27.640 -181 P CD 52.210 -182 Q H 8.090 -182 Q HA 4.160 -182 Q HB2 2.270 -182 Q HB3 2.130 -182 Q HG2 2.550 -182 Q HG3 2.430 -182 Q HE21 7.520 -182 Q HE22 6.830 -182 Q CA 57.620 -182 Q CB 28.850 -182 Q CG 34.160 -182 Q CD 178.730 -182 Q N 113.390 -182 Q NE2 112.480 -183 G H 7.080 -183 G HA2 3.810 -183 G HA3 3.500 -183 G C 171.370 -183 G CA 44.650 -184 S H 8.490 -184 S HA 4.510 -184 S HB2 3.070 -184 S HB3 2.930 -184 S CA 56.080 -184 S CB 64.170 -184 S N 113.680 -185 R HA 4.440 -185 R HB2 1.960 -185 R HB3 1.820 -185 R HG2 1.640 -185 R HD2 3.250 -185 R CA 57.330 -185 R CB 30.730 -185 R CG 27.250 -185 R CD 42.790 -186 S H 7.440 -186 S HA 4.510 -186 S HB2 3.770 -186 S HB3 3.610 -187 P HA 4.740 -187 P HB2 2.640 -187 P HB3 2.370 -187 P HG2 1.980 -187 P HG3 1.460 -187 P HD2 3.770 -187 P C 175.260 -187 P CA 62.700 -187 P CB 34.200 -187 P CG 29.540 -187 P CD 49.570 -188 Y H 8.660 -188 Y HA 4.390 -188 Y HB2 2.980 -188 Y HB3 2.840 -188 Y C 174.290 -188 Y CA 59.140 -188 Y CB 37.190 -188 Y N 121.170 -189 I H 7.860 -189 I HA 4.110 -189 I HG12 1.160 -189 I HG13 1.120 -189 I HG2 0.930 -189 I HD1 0.720 -189 I CA 57.510 -189 I CB 41.450 -189 I N 128.750 -191 P HA 4.410 -191 P HB2 2.280 -191 P HB3 2.030 -191 P HG2 1.900 -191 P HD2 3.800 -191 P HD3 3.690 -191 P C 176.010 -191 P CA 63.880 -191 P CB 33.030 -191 P CD 56.560 -192 H H 7.670 -192 H HA 3.880 -192 H HB2 3.270 -192 H HB3 3.230 -192 H C 173.880 -192 H CA 57.350 -192 H CB 27.740 -192 H N 114.990 -193 A H 7.420 -193 A HA 4.410 -193 A HB 1.270 -193 A C 176.100 -193 A CA 52.690 -193 A CB 19.910 -193 A N 122.050 -194 A H 8.400 -194 A HA 4.640 -194 A HB 1.450 -194 A C 177.390 -194 A CA 52.400 -194 A CB 19.280 -194 A N 128.470 -195 L H 8.270 -195 L HA 5.240 -195 L HB2 1.920 -195 L HD1 1.020 -195 L HD2 0.860 -195 L C 176.510 -195 L CA 52.980 -195 L CB 45.580 -195 L CG 26.060 -195 L CD1 25.690 -195 L CD2 23.460 -195 L N 117.170 -196 C H 8.830 -196 C HA 5.090 -196 C HB2 2.890 -196 C HB3 2.700 -196 C C 173.560 -196 C CA 57.720 -196 C CB 28.090 -196 C N 120.280 -197 L H 9.920 -197 L HA 5.300 -197 L HB2 1.660 -197 L HD1 0.940 -197 L HD2 0.700 -197 L C 175.120 -197 L CA 53.060 -197 L CB 43.060 -197 L CG 27.110 -197 L CD1 25.500 -197 L CD2 25.250 -197 L N 127.600 -198 E H 9.210 -198 E HA 5.240 -198 E HB2 2.030 -198 E HB3 1.960 -198 E C 175.720 -198 E CA 56.190 -198 E CB 31.220 -198 E CG 37.010 -198 E N 125.120 -199 V H 9.370 -199 V HA 5.050 -199 V HB 1.950 -199 V HG1 0.850 -199 V HG2 0.840 -199 V C 174.760 -199 V CA 60.390 -199 V CB 35.350 -199 V CG1 21.120 -199 V CG2 20.860 -199 V N 127.420 -200 T H 9.170 -200 T HA 5.620 -200 T HB 4.100 -200 T HG2 1.050 -200 T C 174.450 -200 T CA 61.210 -200 T CB 70.860 -200 T CG2 20.790 -200 T N 123.660 -201 L H 8.430 -201 L HA 4.660 -201 L HB2 1.460 -201 L HD1 0.890 -201 L HD2 0.770 -201 L C 174.320 -201 L CA 54.310 -201 L CB 40.930 -201 L CG 29.550 -201 L CD1 27.490 -201 L CD2 24.070 -201 L N 129.090 -202 K H 8.970 -202 K HA 4.330 -202 K HB2 1.870 -202 K HB3 1.770 -202 K HG2 1.420 -202 K HD2 1.590 -202 K HE2 3.000 -202 K C 176.880 -202 K CA 59.060 -202 K CB 32.750 -202 K CG 24.570 -202 K CD 28.930 -202 K N 128.190 -203 T H 7.370 -203 T HA 4.520 -203 T HB 4.060 -203 T HG2 1.110 -203 T C 171.810 -203 T CA 60.320 -203 T CB 72.750 -203 T CG2 21.970 -203 T N 105.960 -204 A H 8.280 -204 A HA 5.020 -204 A HB 1.130 -204 A CA 52.280 -204 A CB 21.980 -204 A N 122.990 -205 V H 8.720 -205 V HA 4.590 -205 V HB 2.120 -205 V HG1 0.900 -205 V HG2 0.840 -205 V CG1 21.110 -205 V CG2 19.920 -206 D H 8.490 -206 D HA 4.860 -206 D HB2 2.730 -206 D HB3 2.520 -207 L H 8.680 -207 L HA 4.190 -207 L HB2 1.580 -207 L HB3 1.550 -207 L HD1 0.860 -207 L CG 24.100 -207 L CD1 22.950 -207 L CD2 22.350 -208 E H 8.510 -208 E HA 4.260 - -S2 -74 0.529471871873 R -94 0.809779763207 L -95 0.781141251885 D -106 0.937958602062 T - -pH -7.00 diff --git a/train_model/shifts/R068_bmr6932.tab b/train_model/shifts/R068_bmr6932.tab deleted file mode 100644 index ee4dca8..0000000 --- a/train_model/shifts/R068_bmr6932.tab +++ /dev/null @@ -1,1197 +0,0 @@ -DATA SEQUENCE AALKAGEVIGSALPASPGAAAGKVYFTADEAKAAHEKGERVILVRLETSPEDIEGMHAAEGILTVRGGTSHAAVVARGMGTCCVSGCGEIKINEEAKTFELGGHTFAEGDYISLDGSTGKIYKGDIE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -384 A H 8.130 -384 A HA 4.160 -384 A HB 1.360 -384 A C 178.550 -384 A CA 53.230 -384 A CB 18.500 -384 A N 121.630 -385 A H 7.860 -385 A HA 4.190 -385 A HB 1.360 -385 A C 178.500 -385 A CA 52.740 -385 A CB 18.990 -385 A N 121.910 -386 L H 7.690 -386 L HA 4.010 -386 L HB2 1.380 -386 L HB3 1.550 -386 L HG 1.450 -386 L HD1 0.750 -386 L HD2 0.640 -386 L C 177.970 -386 L CA 55.750 -386 L CB 41.890 -386 L CG 27.160 -386 L CD1 24.740 -386 L CD2 23.680 -386 L N 119.630 -387 K H 8.000 -387 K HA 4.190 -387 K HB2 1.710 -387 K HB3 1.780 -387 K HG2 1.390 -387 K HE2 2.920 -387 K C 176.580 -387 K CA 56.680 -387 K CB 32.610 -387 K CG 24.740 -387 K CD 28.750 -387 K CE 41.960 -387 K N 120.600 -388 A H 7.860 -388 A HA 4.350 -388 A HB 1.310 -388 A C 178.000 -388 A CA 52.220 -388 A CB 19.110 -388 A N 122.890 -389 G H 7.990 -389 G HA2 4.090 -389 G HA3 3.740 -389 G C 173.150 -389 G CA 45.060 -389 G N 107.230 -390 E H 8.770 -390 E HA 4.460 -390 E HB2 2.030 -390 E HB3 2.110 -390 E HG2 2.300 -390 E C 175.290 -390 E CA 55.550 -390 E CB 30.460 -390 E CG 30.580 -390 E N 122.090 -391 V H 8.390 -391 V HA 3.780 -391 V HB 1.930 -391 V HG1 0.770 -391 V HG2 0.790 -391 V C 177.590 -391 V CA 62.950 -391 V CB 31.960 -391 V CG1 22.950 -391 V CG2 21.330 -391 V N 126.940 -392 I H 9.020 -392 I HA 4.770 -392 I HB 2.070 -392 I HG12 0.990 -392 I HG2 0.910 -392 I HD1 0.790 -392 I C 174.970 -392 I CA 60.680 -392 I CB 39.730 -392 I CG1 26.270 -392 I CG2 18.890 -392 I CD1 15.490 -392 I N 121.690 -393 G H 7.530 -393 G HA2 4.090 -393 G HA3 3.710 -393 G C 170.080 -393 G CA 45.190 -393 G N 107.600 -394 S H 8.460 -394 S HA 5.150 -394 S HB2 3.680 -394 S HB3 3.770 -394 S C 173.140 -394 S CA 57.290 -394 S CB 65.340 -394 S N 112.170 -395 A H 9.190 -395 A HA 4.540 -395 A HB 1.240 -395 A C 175.520 -395 A CA 51.610 -395 A CB 18.550 -395 A N 127.970 -396 L H 8.520 -396 L HA 4.680 -396 L HB2 1.330 -396 L HB3 1.940 -396 L HG 1.720 -396 L HD1 0.920 -396 L HD2 0.920 -396 L CA 53.720 -396 L CB 41.660 -396 L CD1 26.050 -396 L N 122.130 -397 P HA 4.570 -397 P HB2 1.230 -397 P HB3 2.260 -397 P HG2 1.890 -397 P HD2 3.610 -397 P HD3 3.890 -397 P C 174.450 -397 P CA 61.250 -397 P CB 29.410 -397 P CG 26.790 -397 P CD 50.390 -398 A H 7.940 -398 A HA 4.140 -398 A HB 1.180 -398 A C 177.940 -398 A CA 54.470 -398 A CB 20.160 -398 A N 128.440 -399 S H 7.920 -399 S HA 4.860 -399 S HB2 3.450 -399 S HB3 4.010 -399 S CA 54.450 -399 S CB 64.930 -399 S N 111.340 -400 P HA 3.860 -400 P HB2 1.910 -400 P HB3 2.250 -400 P HG2 1.910 -400 P HD2 3.650 -400 P HD3 3.760 -400 P C 175.680 -400 P CA 63.060 -400 P CB 33.390 -400 P CG 26.780 -400 P CD 51.620 -401 G H 7.090 -401 G HA2 4.470 -401 G HA3 3.650 -401 G C 171.990 -401 G CA 43.640 -401 G N 106.130 -402 A H 8.410 -402 A HA 5.380 -402 A HB 1.380 -402 A C 176.600 -402 A CA 51.060 -402 A CB 20.960 -402 A N 123.390 -403 A H 8.700 -403 A HA 4.820 -403 A HB 1.210 -403 A C 174.650 -403 A CA 51.110 -403 A CB 24.500 -403 A N 123.250 -404 A H 8.420 -404 A HA 5.320 -404 A HB 1.480 -404 A C 176.500 -404 A CA 51.240 -404 A CB 23.600 -404 A N 123.260 -405 G H 8.360 -405 G HA2 3.870 -405 G HA3 3.510 -405 G C 169.430 -405 G CA 45.980 -405 G N 104.040 -406 K H 8.750 -406 K HA 3.800 -406 K HB2 1.160 -406 K HB3 1.770 -406 K HG2 0.450 -406 K HD2 1.620 -406 K HE2 3.040 -406 K C 177.920 -406 K CA 55.470 -406 K CB 35.220 -406 K CG 24.900 -406 K CD 29.780 -406 K CE 41.650 -406 K N 119.560 -407 V H 8.590 -407 V HA 4.150 -407 V HB 1.760 -407 V HG1 0.380 -407 V HG2 0.920 -407 V C 175.120 -407 V CA 63.020 -407 V CB 32.630 -407 V CG1 22.460 -407 V N 120.620 -408 Y H 8.350 -408 Y HA 4.410 -408 Y HB2 3.020 -408 Y HB3 2.280 -408 Y HD1 7.200 -408 Y HE1 6.610 -408 Y C 175.270 -408 Y CA 58.700 -408 Y CB 43.340 -408 Y CD1 133.200 -408 Y CE1 118.410 -408 Y N 121.470 -409 F H 9.750 -409 F HA 5.170 -409 F HB2 2.920 -409 F HB3 3.590 -409 F HD1 7.400 -409 F HE1 7.010 -409 F HZ 6.900 -409 F C 176.730 -409 F CA 59.090 -409 F CB 41.320 -409 F CD1 131.150 -409 F CE1 130.530 -409 F N 115.820 -410 T H 7.330 -410 T HA 4.840 -410 T HB 4.560 -410 T HG2 1.340 -410 T C 174.350 -410 T CA 58.820 -410 T CB 72.750 -410 T CG2 21.800 -410 T N 104.290 -411 A H 10.230 -411 A HA 3.860 -411 A HB 1.690 -411 A C 179.220 -411 A CA 55.490 -411 A CB 19.090 -411 A N 127.260 -412 D H 9.120 -412 D HA 4.340 -412 D HB2 2.620 -412 D C 179.910 -412 D CA 57.510 -412 D CB 40.090 -412 D N 116.720 -413 E H 7.560 -413 E HA 4.010 -413 E HB2 2.250 -413 E HG2 2.350 -413 E C 178.840 -413 E CA 58.730 -413 E CB 29.860 -413 E CG 38.270 -413 E N 118.680 -414 A H 8.270 -414 A HA 3.570 -414 A HB 1.370 -414 A C 178.530 -414 A CA 54.760 -414 A CB 18.510 -414 A N 122.730 -415 K H 8.280 -415 K HA 3.730 -415 K HB2 1.630 -415 K HB3 1.930 -415 K HG2 1.350 -415 K HD2 1.580 -415 K HE2 2.980 -415 K C 178.110 -415 K CA 59.730 -415 K CB 32.680 -415 K CG 24.690 -415 K CD 30.130 -415 K CE 41.860 -415 K N 117.330 -416 A H 7.670 -416 A HA 4.060 -416 A HB 1.380 -416 A C 180.470 -416 A CA 54.750 -416 A CB 17.960 -416 A N 120.430 -417 A H 7.650 -417 A HA 3.840 -417 A HB 0.810 -417 A C 180.400 -417 A CA 54.820 -417 A CB 17.970 -417 A N 120.840 -418 H H 8.250 -418 H HA 5.030 -418 H HB2 3.440 -418 H HB3 3.180 -418 H HD1 7.490 -418 H C 180.020 -418 H CA 58.220 -418 H CB 28.830 -418 H N 118.560 -419 E H 8.400 -419 E HA 3.930 -419 E HB2 2.120 -419 E HG2 2.350 -419 E C 178.070 -419 E CA 58.750 -419 E CB 28.860 -419 E CG 36.960 -419 E N 121.070 -420 K H 7.270 -420 K HA 4.350 -420 K HB2 1.980 -420 K HB3 2.040 -420 K HG2 1.550 -420 K HD2 1.640 -420 K HE2 2.920 -420 K C 176.770 -420 K CA 56.470 -420 K CB 32.310 -420 K CG 25.070 -420 K CD 29.360 -420 K CE 42.060 -420 K N 117.110 -421 G H 7.830 -421 G HA2 4.340 -421 G HA3 3.610 -421 G C 174.990 -421 G CA 44.720 -421 G N 106.930 -422 E H 7.640 -422 E HA 4.470 -422 E HB2 1.970 -422 E HG2 2.170 -422 E C 179.670 -422 E CA 55.970 -422 E CB 29.470 -422 E CG 35.600 -422 E N 119.200 -423 R H 8.520 -423 R HA 4.700 -423 R HB2 1.990 -423 R HB3 2.260 -423 R HG2 1.800 -423 R HD2 3.410 -423 R C 177.240 -423 R CA 56.030 -423 R CB 32.000 -423 R CG 28.470 -423 R CD 43.700 -423 R N 122.730 -424 V H 9.320 -424 V HA 5.260 -424 V HB 2.130 -424 V HG1 0.960 -424 V HG2 0.980 -424 V C 174.960 -424 V CA 60.690 -424 V CB 36.390 -424 V CG1 20.680 -424 V CG2 22.000 -424 V N 121.050 -425 I H 8.860 -425 I HA 4.580 -425 I HB 1.440 -425 I HG12 1.170 -425 I HG2 0.380 -425 I HD1 0.380 -425 I C 174.360 -425 I CA 57.230 -425 I CB 38.030 -425 I CG1 26.340 -425 I CG2 16.310 -425 I CD1 9.540 -425 I N 126.650 -426 L H 7.610 -426 L HA 4.570 -426 L HB2 0.760 -426 L HB3 1.660 -426 L HG 1.170 -426 L HD1 0.470 -426 L HD2 0.560 -426 L C 173.590 -426 L CA 53.190 -426 L CB 44.120 -426 L CG 26.320 -426 L CD1 22.100 -426 L CD2 26.150 -426 L N 127.550 -427 V H 8.220 -427 V HA 5.050 -427 V HB 1.380 -427 V HG1 0.490 -427 V HG2 0.050 -427 V C 175.340 -427 V CA 60.480 -427 V CB 32.090 -427 V CG1 21.570 -427 V CG2 18.550 -427 V N 128.240 -428 R H 7.970 -428 R HA 4.700 -428 R HB2 1.020 -428 R HB3 1.950 -428 R HG2 1.560 -428 R HD2 2.930 -428 R HD3 3.420 -428 R C 175.600 -428 R CA 52.220 -428 R CB 35.880 -428 R CG 26.710 -428 R CD 42.550 -428 R N 120.640 -429 L H 9.300 -429 L HA 3.880 -429 L HB2 1.590 -429 L HB3 1.850 -429 L HG 1.700 -429 L HD1 0.930 -429 L HD2 0.960 -429 L C 176.250 -429 L CA 59.240 -429 L CB 42.660 -429 L CG 26.920 -429 L CD1 24.350 -429 L CD2 24.580 -429 L N 122.630 -430 E H 7.250 -430 E HA 4.380 -430 E HB2 2.150 -430 E HB3 2.480 -430 E C 175.380 -430 E CA 55.230 -430 E CB 32.180 -430 E CG 35.540 -430 E N 108.250 -431 T H 8.930 -431 T HA 4.930 -431 T HB 4.710 -431 T HG2 0.870 -431 T C 173.410 -431 T CA 61.250 -431 T CB 70.180 -431 T CG2 21.350 -431 T N 112.750 -432 S H 8.640 -432 S HA 3.980 -432 S HB2 3.640 -432 S CA 55.520 -432 S CB 64.910 -432 S N 116.330 -433 P HA 4.190 -433 P HB2 1.860 -433 P HB3 2.500 -433 P HG2 2.170 -433 P HD2 3.290 -433 P HD3 3.640 -433 P C 178.220 -433 P CA 65.850 -433 P CB 31.650 -433 P CG 27.800 -433 P CD 50.580 -434 E H 8.300 -434 E HA 4.150 -434 E HB2 1.860 -434 E HB3 2.090 -434 E HG2 2.330 -434 E C 177.940 -434 E CA 58.650 -434 E CB 28.860 -434 E CG 36.990 -434 E N 115.690 -435 D H 8.460 -435 D HA 4.680 -435 D HB2 2.710 -435 D HB3 3.110 -435 D C 178.420 -435 D CA 54.910 -435 D CB 42.000 -435 D N 117.970 -436 I H 7.310 -436 I HA 3.950 -436 I HB 2.070 -436 I HG12 1.470 -436 I HG2 0.990 -436 I HD1 0.970 -436 I C 176.520 -436 I CA 64.130 -436 I CB 38.430 -436 I CG1 28.780 -436 I CG2 18.280 -436 I CD1 13.930 -436 I N 120.170 -437 E H 8.740 -437 E HA 4.200 -437 E HB2 2.010 -437 E HG2 2.200 -437 E C 180.940 -437 E CA 59.900 -437 E CB 28.850 -437 E CG 36.950 -437 E N 120.740 -438 G H 7.960 -438 G HA2 3.860 -438 G HA3 3.650 -438 G C 174.610 -438 G CA 47.260 -438 G N 106.820 -439 M H 8.080 -439 M HA 3.610 -439 M HB2 2.010 -439 M HB3 2.050 -439 M HG2 2.630 -439 M HE 1.620 -439 M C 177.970 -439 M CA 59.300 -439 M CB 33.230 -439 M CG 32.560 -439 M N 119.280 -440 H H 8.090 -440 H HA 4.300 -440 H HB2 3.150 -440 H HD1 7.090 -440 H C 175.530 -440 H CA 58.470 -440 H CB 29.870 -440 H N 116.020 -441 A H 6.940 -441 A HA 3.700 -441 A HB 1.290 -441 A C 175.910 -441 A CA 52.110 -441 A CB 19.150 -441 A N 118.520 -442 A H 6.820 -442 A HA 4.110 -442 A HB 1.310 -442 A C 176.770 -442 A CA 51.790 -442 A CB 19.640 -442 A N 118.760 -443 E H 9.470 -443 E HA 4.210 -443 E HB2 1.950 -443 E HB3 2.130 -443 E HG2 2.630 -443 E C 176.170 -443 E CA 57.100 -443 E CB 30.540 -443 E CG 36.970 -443 E N 121.190 -444 G H 7.160 -444 G HA2 4.700 -444 G HA3 3.060 -444 G C 170.060 -444 G CA 44.350 -445 I H 7.680 -445 I HA 4.690 -445 I HB 1.530 -445 I HG12 1.380 -445 I HG2 0.700 -445 I HD1 0.740 -445 I C 171.710 -445 I CA 59.700 -445 I CB 41.430 -445 I CG1 28.240 -445 I CG2 18.510 -445 I CD1 14.450 -445 I N 120.850 -446 L H 8.740 -446 L HA 5.540 -446 L HB2 0.970 -446 L HB3 1.540 -446 L HG 0.950 -446 L HD1 0.700 -446 L HD2 0.360 -446 L C 174.410 -446 L CA 52.490 -446 L CB 45.670 -446 L CG 26.980 -446 L CD1 22.810 -446 L CD2 25.270 -446 L N 130.660 -447 T H 8.100 -447 T HA 6.100 -447 T HB 4.500 -447 T HG2 0.900 -447 T C 174.620 -447 T CA 56.910 -447 T CB 71.730 -447 T CG2 22.460 -447 T N 111.760 -448 V H 7.460 -448 V HA 3.890 -448 V HB 2.230 -448 V HG1 0.870 -448 V HG2 1.140 -448 V C 175.870 -448 V CA 62.610 -448 V CB 33.720 -448 V CG1 21.940 -448 V CG2 20.830 -448 V N 119.830 -449 R H 8.610 -449 R HA 4.620 -449 R HB2 1.790 -449 R HG2 1.600 -449 R HD2 3.170 -449 R C 176.050 -449 R CA 54.300 -449 R CB 33.760 -449 R CG 27.210 -449 R CD 43.800 -449 R N 116.760 -450 G H 8.650 -450 G HA2 4.350 -450 G HA3 3.730 -450 G C 174.070 -450 G CA 44.500 -450 G N 110.910 -451 G H 8.270 -451 G HA2 4.410 -451 G HA3 3.700 -451 G CA 44.190 -451 G N 109.410 -453 T HA 4.380 -453 T HB 4.570 -453 T HG2 1.090 -453 T C 174.130 -453 T CA 60.290 -453 T CB 67.950 -453 T CG2 21.480 -454 S H 7.480 -454 S HA 4.350 -454 S HB2 4.100 -454 S C 172.610 -454 S CA 58.160 -454 S CB 64.980 -454 S N 117.880 -455 H H 8.630 -455 H HA 3.880 -455 H HB2 2.980 -455 H HB3 3.110 -455 H HD1 7.000 -455 H C 176.570 -455 H CA 62.480 -455 H CB 30.840 -455 H N 122.060 -456 A H 8.550 -456 A HA 3.530 -456 A HB 1.280 -456 A C 178.540 -456 A CA 55.820 -456 A CB 19.760 -456 A N 118.170 -457 A H 6.530 -457 A HA 3.560 -457 A HB 1.290 -457 A C 178.660 -457 A CA 55.110 -457 A CB 20.430 -457 A N 115.810 -458 V H 8.130 -458 V HA 3.390 -458 V HB 1.870 -458 V HG1 0.800 -458 V HG2 0.910 -458 V C 180.510 -458 V CA 66.060 -458 V CB 32.170 -458 V CG1 20.800 -458 V CG2 22.350 -458 V N 116.080 -459 V H 8.490 -459 V HA 3.460 -459 V HB 1.500 -459 V HG1 0.720 -459 V HG2 0.310 -459 V C 177.470 -459 V CA 65.800 -459 V CB 31.040 -459 V CG1 21.110 -459 V CG2 21.600 -459 V N 121.430 -460 A H 8.530 -460 A HA 3.790 -460 A HB 1.410 -460 A C 180.520 -460 A CA 56.040 -460 A CB 18.110 -460 A N 122.930 -461 R H 8.110 -461 R HA 4.340 -461 R HB2 1.720 -461 R HB3 2.060 -461 R HG2 1.650 -461 R HD2 3.220 -461 R HD3 3.640 -461 R C 181.170 -461 R CA 60.170 -461 R CB 30.890 -461 R CD 44.230 -461 R N 117.430 -462 G H 7.670 -462 G HA2 3.890 -462 G C 175.260 -462 G CA 46.680 -462 G N 106.160 -463 M H 7.630 -463 M HA 4.480 -463 M HB2 2.000 -463 M HB3 2.070 -463 M HG2 2.550 -463 M C 176.660 -463 M CA 55.930 -463 M CB 33.820 -463 M CG 31.210 -463 M N 116.720 -464 G H 7.820 -464 G HA2 4.010 -464 G HA3 3.800 -464 G C 175.060 -464 G CA 46.280 -464 G N 109.720 -465 T H 8.000 -465 T HA 4.380 -465 T HB 3.520 -465 T HG2 1.100 -465 T C 173.060 -465 T CA 61.460 -465 T CB 71.080 -465 T CG2 21.510 -465 T N 117.950 -466 C H 8.420 -466 C HA 3.940 -466 C HB2 2.550 -466 C HB3 2.870 -466 C C 173.780 -466 C CA 58.680 -466 C CB 27.380 -466 C N 127.980 -467 C H 8.620 -467 C HA 5.360 -467 C HB2 2.250 -467 C HB3 2.590 -467 C C 172.850 -467 C CA 56.460 -467 C CB 29.330 -467 C N 128.230 -468 V H 8.350 -468 V HA 4.740 -468 V HB 1.780 -468 V HG1 0.740 -468 V HG2 0.690 -468 V C 174.170 -468 V CA 61.460 -468 V CB 33.370 -468 V CG1 22.100 -468 V CG2 21.600 -468 V N 129.970 -469 S H 7.810 -469 S HA 5.400 -469 S HB2 3.290 -469 S HB3 3.370 -469 S C 175.000 -469 S CA 55.250 -469 S CB 67.240 -469 S N 117.680 -470 G H 7.120 -470 G HA2 3.810 -470 G HA3 3.170 -470 G C 176.010 -470 G CA 47.770 -470 G N 110.320 -471 C H 8.810 -471 C HA 4.640 -471 C HB2 2.170 -471 C HB3 2.850 -471 C C 173.880 -471 C CA 58.240 -471 C CB 25.470 -471 C N 120.760 -472 G H 8.050 -472 G HA2 4.130 -472 G HA3 3.850 -472 G C 174.510 -472 G CA 46.810 -472 G N 115.050 -473 E H 7.800 -473 E HA 4.210 -473 E HB2 1.970 -473 E HB3 2.210 -473 E HG2 2.410 -473 E C 177.050 -473 E CA 58.130 -473 E CB 29.880 -473 E CG 37.910 -473 E N 117.140 -474 I H 7.490 -474 I HA 4.360 -474 I HB 1.990 -474 I HG12 0.890 -474 I HG2 0.540 -474 I HD1 0.470 -474 I C 175.690 -474 I CA 62.960 -474 I CB 38.580 -474 I CG1 31.080 -474 I CG2 18.020 -474 I CD1 14.050 -474 I N 120.230 -475 K H 8.480 -475 K HA 4.770 -475 K HB2 1.840 -475 K HG2 1.380 -475 K HD2 1.700 -475 K HE2 3.000 -475 K C 176.700 -475 K CA 54.360 -475 K CB 33.730 -475 K CG 24.440 -475 K CD 29.500 -475 K CE 42.140 -475 K N 127.370 -476 I H 9.270 -476 I HA 4.340 -476 I HB 1.720 -476 I HG12 1.650 -476 I HG2 0.860 -476 I HD1 0.750 -476 I C 174.910 -476 I CA 61.850 -476 I CB 40.010 -476 I CG1 29.240 -476 I CG2 16.690 -476 I CD1 13.780 -476 I N 127.760 -477 N H 9.050 -477 N HA 4.910 -477 N HB2 2.660 -477 N HB3 3.150 -477 N C 175.270 -477 N CA 51.570 -477 N CB 37.860 -477 N N 127.440 -478 E H 8.990 -478 E HA 3.650 -478 E HB2 2.050 -478 E HG2 2.300 -478 E C 178.560 -478 E CA 60.190 -478 E CB 29.990 -478 E CG 37.450 -478 E N 123.880 -479 E H 8.420 -479 E HA 4.030 -479 E HB2 2.050 -479 E HG2 2.290 -479 E C 177.810 -479 E CA 59.050 -479 E CB 29.250 -479 E CG 36.790 -479 E N 118.280 -480 A H 7.340 -480 A HA 4.140 -480 A HB 1.220 -480 A C 176.440 -480 A CA 51.570 -480 A CB 19.300 -480 A N 119.380 -481 K H 7.660 -481 K HA 2.750 -481 K HB2 1.570 -481 K HB3 2.150 -481 K HG2 1.360 -481 K HD2 1.750 -481 K HE2 3.100 -481 K C 174.610 -481 K CA 56.960 -481 K CB 29.640 -481 K CG 25.060 -481 K CD 29.650 -481 K CE 42.310 -481 K N 114.240 -482 T H 7.390 -482 T HA 5.520 -482 T HB 4.050 -482 T HG2 1.000 -482 T C 174.650 -482 T CA 59.180 -482 T CB 73.440 -482 T CG2 21.010 -482 T N 107.390 -483 F H 9.290 -483 F HA 5.630 -483 F HB2 2.990 -483 F HB3 3.080 -483 F HD1 7.150 -483 F HE1 6.870 -483 F HZ 6.400 -483 F C 171.920 -483 F CA 56.480 -483 F CB 43.000 -483 F CD1 132.080 -483 F CE1 130.530 -483 F CZ 128.660 -483 F N 115.160 -484 E H 8.830 -484 E HA 5.550 -484 E HB2 1.930 -484 E HB3 2.110 -484 E HG2 2.200 -484 E C 175.890 -484 E CA 53.800 -484 E CB 33.230 -484 E CG 36.400 -484 E N 121.350 -485 L H 8.850 -485 L HA 4.690 -485 L HB2 1.860 -485 L HG 1.570 -485 L HD1 0.720 -485 L HD2 0.960 -485 L C 176.560 -485 L CA 55.410 -485 L CB 45.460 -485 L CG 26.350 -485 L CD1 23.100 -485 L CD2 23.320 -485 L N 123.840 -486 G H 9.120 -486 G HA2 4.170 -486 G HA3 3.980 -486 G C 175.440 -486 G CA 47.210 -486 G N 115.430 -487 G H 9.010 -487 G HA2 4.040 -487 G HA3 3.530 -487 G C 173.660 -487 G CA 44.510 -487 G N 106.440 -488 H H 7.790 -488 H HA 4.560 -488 H HB2 2.520 -488 H HB3 3.090 -488 H HD1 6.720 -488 H C 173.920 -488 H CA 54.850 -488 H CB 33.470 -488 H N 120.770 -489 T H 8.240 -489 T HA 4.700 -489 T HB 3.730 -489 T HG2 0.990 -489 T C 173.450 -489 T CA 62.030 -489 T CB 69.560 -489 T CG2 20.820 -489 T N 117.940 -490 F H 9.280 -490 F HA 4.450 -490 F HB2 1.590 -490 F HB3 2.330 -490 F HD1 6.620 -490 F HE1 7.260 -490 F HZ 6.800 -490 F C 173.420 -490 F CA 57.040 -490 F CB 41.340 -490 F CD1 132.390 -490 F CE1 130.530 -490 F CZ 127.730 -490 F N 127.340 -491 A H 8.920 -491 A HA 5.040 -491 A HB 1.420 -491 A C 176.870 -491 A CA 49.360 -491 A CB 21.610 -491 A N 125.740 -492 E H 7.830 -492 E HA 3.930 -492 E HB2 2.150 -492 E HG2 1.840 -492 E HG3 2.170 -492 E C 177.830 -492 E CA 57.610 -492 E CB 30.900 -492 E CG 38.370 -492 E N 118.680 -493 G H 9.700 -493 G HA2 4.430 -493 G HA3 3.040 -493 G C 173.780 -493 G CA 44.660 -493 G N 116.670 -494 D H 8.300 -494 D HA 4.750 -494 D HB2 2.850 -494 D HB3 3.090 -494 D C 176.150 -494 D CA 54.640 -494 D CB 41.730 -494 D N 122.030 -495 Y H 8.600 -495 Y HA 5.040 -495 Y HB2 2.420 -495 Y HB3 2.780 -495 Y HD1 6.970 -495 Y HE1 6.720 -495 Y C 177.590 -495 Y CA 59.200 -495 Y CB 40.250 -495 Y CD1 132.700 -495 Y CE1 118.100 -495 Y N 117.070 -496 I H 8.680 -496 I HA 4.790 -496 I HB 1.730 -496 I HG12 1.180 -496 I HG2 0.440 -496 I HD1 0.260 -496 I C 173.720 -496 I CA 60.320 -496 I CB 42.410 -496 I CG1 26.310 -496 I CG2 17.590 -496 I CD1 14.400 -496 I N 118.920 -497 S H 8.460 -497 S HA 5.670 -497 S HB2 3.520 -497 S HB3 3.750 -497 S C 172.360 -497 S CA 56.980 -497 S CB 66.140 -497 S N 112.820 -498 L H 9.490 -498 L HA 5.120 -498 L HB2 1.160 -498 L HB3 1.790 -498 L HG 1.440 -498 L HD1 0.630 -498 L HD2 0.790 -498 L C 175.920 -498 L CA 52.780 -498 L CB 47.270 -498 L CG 27.050 -498 L CD1 26.210 -498 L CD2 25.650 -498 L N 121.340 -499 D H 8.550 -499 D HA 5.190 -499 D HB2 2.460 -499 D HB3 3.250 -499 D C 177.240 -499 D CA 52.670 -499 D CB 42.800 -499 D N 118.820 -500 G H 9.210 -500 G HA2 4.430 -500 G HA3 3.800 -500 G C 174.390 -500 G CA 46.430 -500 G N 115.060 -501 S H 8.800 -501 S HA 4.540 -501 S HB2 3.960 -501 S HB3 4.210 -501 S C 176.310 -501 S CA 60.840 -501 S CB 62.750 -501 S N 113.470 -502 T H 7.320 -502 T HA 4.510 -502 T HB 4.310 -502 T HG2 1.190 -502 T C 176.460 -502 T CA 61.280 -502 T CB 71.030 -502 T CG2 21.010 -502 T N 107.860 -503 G H 8.880 -503 G HA2 4.370 -503 G HA3 3.290 -503 G C 172.690 -503 G CA 45.030 -503 G N 112.220 -504 K H 7.390 -504 K HA 4.350 -504 K HB2 1.720 -504 K HB3 1.300 -504 K HG2 1.460 -504 K HD2 1.660 -504 K HE2 2.970 -504 K C 173.930 -504 K CA 57.020 -504 K CB 35.180 -504 K CG 26.490 -504 K CD 28.790 -504 K CE 44.760 -504 K N 118.460 -505 I H 7.650 -505 I HA 4.430 -505 I HB 1.050 -505 I HG12 1.450 -505 I HG2 0.630 -505 I C 174.420 -505 I CA 60.390 -505 I CB 41.190 -505 I CG1 27.540 -505 I CG2 18.030 -505 I N 119.560 -506 Y H 9.390 -506 Y HA 5.280 -506 Y HB2 2.550 -506 Y HB3 2.740 -506 Y HD1 6.680 -506 Y HE1 6.540 -506 Y C 175.540 -506 Y CA 55.910 -506 Y CB 41.450 -506 Y CD1 133.010 -506 Y CE1 118.100 -506 Y N 124.350 -507 K H 8.410 -507 K HA 4.310 -507 K HB2 1.660 -507 K HB3 1.860 -507 K HG2 1.460 -507 K HD2 1.360 -507 K HE2 2.740 -507 K C 176.050 -507 K CA 56.940 -507 K CB 34.210 -507 K CG 25.760 -507 K CD 29.230 -507 K CE 41.740 -507 K N 120.380 -508 G H 7.500 -508 G HA2 4.150 -508 G HA3 3.610 -508 G C 171.270 -508 G CA 44.770 -508 G N 112.550 -509 D H 8.110 -509 D HA 4.380 -509 D HB2 1.660 -509 D HB3 2.360 -509 D C 175.990 -509 D CA 52.150 -509 D CB 41.320 -509 D N 118.560 -510 I H 7.750 -510 I HA 3.950 -510 I HB 1.640 -510 I HG12 1.160 -510 I HG2 0.610 -510 I HD1 0.450 -510 I C 175.000 -510 I CA 61.090 -510 I CB 38.040 -510 I CG1 26.550 -510 I CG2 17.290 -510 I CD1 12.820 -510 I N 121.800 -511 E H 7.660 -511 E HA 3.950 -511 E HB2 1.870 -511 E HB3 2.100 -511 E CA 58.190 -511 E CB 31.090 -511 E N 129.220 - -S2 - -pH -7.00 diff --git a/train_model/shifts/R069_bmr6980.tab b/train_model/shifts/R069_bmr6980.tab deleted file mode 100644 index 544b5b0..0000000 --- a/train_model/shifts/R069_bmr6980.tab +++ /dev/null @@ -1,1451 +0,0 @@ -DATA SEQUENCE PLESQTRDLQGGKAFGLLKAQQEERLDEINKQFLDDPKYSSDEDLPSKLEGFKEKYMEFDLNGNGDIDIMSLKRMLEKLGVPKTHLELKKLIGEVSSGSGETFSYPDFLRMMLGKRSAILKMILMYEKAREKEKPTGPAKKAISEL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - --1 P HA 4.440 --1 P HB2 1.940 --1 P HB3 2.310 --1 P HG3 1.970 --1 P HD2 3.570 --1 P C 176.920 --1 P CA 63.140 --1 P CB 32.220 --1 P CG 26.920 --1 P CD 48.070 -0 L H 8.510 -0 L HA 4.290 -0 L HB3 1.610 -0 L HD2 0.920 -0 L C 177.640 -0 L CA 55.570 -0 L CB 41.960 -0 L CG 23.340 -0 L N 121.750 -1 E H 8.350 -1 E HA 4.260 -1 E HB3 2.030 -1 E HG3 2.250 -1 E C 176.610 -1 E CA 57.030 -1 E CB 29.910 -1 E CG 36.300 -1 E N 121.580 -2 S H 8.270 -2 S HA 4.390 -2 S HB2 3.870 -2 S C 174.550 -2 S CA 58.620 -2 S CB 63.470 -2 S N 116.250 -3 Q H 8.360 -3 Q HA 4.390 -3 Q HB3 2.080 -3 Q C 176.120 -3 Q CA 56.030 -3 Q CB 29.340 -3 Q N 122.160 -4 T H 8.140 -4 T HG2 1.200 -4 T C 174.480 -4 T CA 62.140 -4 T CB 69.450 -4 T CG2 21.550 -4 T N 115.180 -5 R H 8.280 -5 R HA 4.280 -5 R HB3 1.790 -5 R HG2 1.610 -5 R HD3 3.180 -5 R C 175.790 -5 R CA 56.330 -5 R CB 30.700 -5 R CG 26.960 -5 R N 123.320 -6 D H 8.330 -6 D HA 4.570 -6 D HB3 2.630 -6 D C 176.260 -6 D CA 54.310 -6 D CB 40.880 -6 D N 121.260 -7 L H 8.210 -7 L HA 4.270 -7 L HB3 1.640 -7 L HG 1.630 -7 L HD2 0.870 -7 L C 177.630 -7 L CA 55.460 -7 L CB 41.930 -7 L CG 26.930 -7 L CD1 23.010 -7 L CD2 24.870 -7 L N 122.920 -8 Q H 8.370 -8 Q HA 4.260 -8 Q HB3 2.060 -8 Q HG3 2.340 -8 Q C 176.560 -8 Q CA 56.030 -8 Q CG 33.760 -8 Q N 120.040 -9 G H 8.350 -9 G HA2 3.940 -9 G C 174.710 -9 G CA 45.510 -9 G N 109.570 -10 G H 8.280 -10 G HA2 3.960 -10 G C 174.280 -10 G CA 45.380 -10 G N 108.840 -11 K H 8.140 -11 K HA 4.250 -11 K HB2 1.750 -11 K HG3 1.450 -11 K HD2 1.680 -11 K C 176.410 -11 K CA 56.440 -11 K CB 32.860 -11 K CG 24.740 -11 K CD 28.980 -11 K CE 42.010 -11 K N 120.960 -12 A H 8.260 -12 A HA 4.240 -12 A HB 1.310 -12 A C 177.570 -12 A CA 52.750 -12 A CB 18.830 -12 A N 124.260 -13 F H 8.170 -13 F HA 4.500 -13 F HB3 3.100 -13 F C 176.470 -13 F CA 58.540 -13 F N 119.710 -14 G H 8.310 -14 G HA2 3.870 -14 G C 174.610 -14 G CA 45.730 -14 G N 109.340 -15 L H 7.980 -15 L HA 4.250 -15 L HB2 1.640 -15 L HD2 0.900 -15 L C 177.950 -15 L CA 56.320 -15 L CB 42.000 -15 L CG 26.900 -15 L CD1 23.440 -15 L CD2 24.670 -15 L N 122.270 -16 L H 8.070 -16 L HB3 1.630 -16 L HD1 0.910 -16 L HD2 0.890 -16 L C 178.540 -16 L CA 56.930 -16 L CB 41.750 -16 L CG 27.060 -16 L CD1 24.480 -16 L CD2 23.680 -16 L N 121.420 -17 K H 8.160 -17 K HA 4.050 -17 K HB2 1.760 -17 K HD2 1.530 -17 K HE2 2.990 -17 K C 177.920 -17 K CA 58.790 -17 K CB 32.280 -17 K CG 24.990 -17 K CD 29.130 -17 K CE 42.160 -17 K N 121.400 -18 A H 8.100 -18 A HA 4.240 -18 A HB 1.470 -18 A C 180.140 -18 A CA 54.680 -18 A CB 18.200 -18 A N 121.380 -19 Q H 7.960 -19 Q HA 4.150 -19 Q HB2 2.240 -19 Q HB3 2.110 -19 Q HG2 2.520 -19 Q HG3 2.400 -19 Q HE21 6.780 -19 Q HE22 7.530 -19 Q C 178.640 -19 Q CA 58.330 -19 Q CB 28.610 -19 Q CG 34.280 -19 Q N 118.010 -19 Q NE2 111.480 -20 Q H 8.220 -20 Q HA 4.070 -20 Q HB2 2.250 -20 Q HB3 2.000 -20 Q HG2 2.400 -20 Q HG3 2.380 -20 Q HE21 7.130 -20 Q HE22 6.780 -20 Q C 178.250 -20 Q CA 58.370 -20 Q CB 28.000 -20 Q CG 33.570 -20 Q N 119.720 -20 Q NE2 110.240 -21 E H 8.380 -21 E HA 3.730 -21 E HB3 2.070 -21 E HG3 2.310 -21 E C 177.430 -21 E CA 60.410 -21 E CB 29.290 -21 E CG 36.960 -21 E N 119.760 -22 E H 7.870 -22 E HA 4.120 -22 E HB3 2.130 -22 E HG2 2.460 -22 E HG3 2.360 -22 E C 179.070 -22 E CA 59.350 -22 E CB 29.480 -22 E CG 36.370 -22 E N 118.140 -23 R H 7.540 -23 R HA 4.180 -23 R HB3 2.010 -23 R HG2 1.710 -23 R HG3 1.780 -23 R HD2 3.310 -23 R C 178.910 -23 R CA 58.750 -23 R CB 29.860 -23 R CG 27.180 -23 R CD 43.250 -23 R N 119.150 -24 L H 7.750 -24 L HA 3.890 -24 L HB2 1.700 -24 L HB3 0.830 -24 L HG 1.760 -24 L HD1 0.610 -24 L HD2 0.160 -24 L C 178.940 -24 L CA 58.040 -24 L CB 39.080 -24 L CG 25.670 -24 L CD1 26.470 -24 L CD2 21.520 -24 L N 118.990 -25 D H 8.430 -25 D HA 4.410 -25 D HB2 2.650 -25 D HB3 2.910 -25 D C 179.260 -25 D CA 57.820 -25 D CB 39.990 -25 D N 119.950 -26 E H 7.860 -26 E HA 4.110 -26 E HB3 2.250 -26 E HG2 2.470 -26 E HG3 2.340 -26 E C 179.300 -26 E CA 59.330 -26 E CB 29.360 -26 E CG 36.230 -26 E N 121.020 -27 I H 7.880 -27 I HA 3.980 -27 I HB 2.250 -27 I HG12 1.930 -27 I HG2 1.060 -27 I HD1 1.050 -27 I C 178.390 -27 I CA 64.550 -27 I CB 37.190 -27 I CG1 29.030 -27 I CG2 19.170 -27 I CD1 13.220 -27 I N 122.070 -28 N H 8.930 -28 N HA 4.540 -28 N HB2 3.360 -28 N HB3 2.700 -28 N HD21 8.510 -28 N C 177.600 -28 N CA 55.800 -28 N CB 36.780 -28 N N 121.320 -28 N ND2 105.370 -29 K H 7.890 -29 K HA 3.990 -29 K HB2 2.020 -29 K HG2 1.490 -29 K HG3 1.670 -29 K HE2 2.970 -29 K C 178.410 -29 K CA 59.670 -29 K CB 32.000 -29 K CG 25.420 -29 K CD 29.110 -29 K CE 42.190 -29 K N 118.670 -30 Q H 7.740 -30 Q HA 4.160 -30 Q HB2 2.270 -30 Q HB3 2.570 -30 Q HG2 2.690 -30 Q HG3 2.430 -30 Q HE21 7.470 -30 Q HE22 6.730 -30 Q C 179.570 -30 Q CA 58.720 -30 Q CB 27.960 -30 Q CG 33.810 -30 Q N 118.600 -30 Q NE2 110.690 -31 F H 8.380 -31 F HA 4.130 -31 F HB2 2.540 -31 F HB3 3.320 -31 F HD1 7.050 -31 F HD2 7.050 -31 F C 177.480 -31 F CA 62.260 -31 F CB 39.790 -31 F N 121.010 -32 L H 8.140 -32 L HA 4.030 -32 L HB2 1.590 -32 L HB3 1.840 -32 L HD2 0.840 -32 L C 177.410 -32 L CA 57.400 -32 L CB 41.810 -32 L CG 26.330 -32 L CD1 24.950 -32 L CD2 24.430 -32 L N 118.060 -33 D H 7.170 -33 D HA 4.790 -33 D HB2 2.530 -33 D HB3 2.830 -33 D CA 53.550 -33 D CB 41.780 -33 D N 115.200 -34 D H 7.480 -34 D HA 4.840 -34 D HB2 3.410 -34 D HB3 2.650 -34 D CA 51.520 -34 D CB 42.360 -35 P HA 4.550 -35 P HB2 2.340 -35 P HB3 1.960 -35 P HD2 3.940 -35 P HD3 4.120 -35 P C 178.150 -35 P CA 64.030 -35 P CB 32.090 -35 P CG 27.030 -35 P CD 51.330 -36 K H 8.680 -36 K HA 3.850 -36 K HB2 0.970 -36 K HB3 1.190 -36 K HG2 0.910 -36 K HG3 1.100 -36 K HD2 1.480 -36 K HE2 2.870 -36 K HE3 2.880 -36 K C 177.330 -36 K CA 58.660 -36 K CB 31.810 -36 K CG 24.730 -36 K CD 28.820 -36 K CE 41.620 -36 K N 119.440 -37 Y H 7.660 -37 Y HA 4.970 -37 Y HB2 2.920 -37 Y HB3 3.560 -37 Y HD1 7.190 -37 Y HD2 7.190 -37 Y HE1 6.630 -37 Y HE2 6.630 -37 Y C 177.160 -37 Y CA 57.370 -37 Y CB 40.260 -37 Y N 115.300 -38 S H 8.060 -38 S HB2 3.870 -38 S C 174.920 -38 S CA 60.890 -38 S CB 63.370 -38 S N 113.820 -39 S H 8.240 -39 S HA 4.430 -39 S HB2 4.020 -39 S HB3 3.930 -39 S C 173.930 -39 S CA 59.250 -39 S CB 63.020 -39 S N 116.310 -40 D H 7.640 -40 D HA 4.670 -40 D HB2 3.060 -40 D HB3 2.770 -40 D C 176.880 -40 D CA 53.590 -40 D CB 40.990 -40 D N 121.880 -41 E H 9.130 -41 E HA 4.130 -41 E HB2 2.130 -41 E HB3 2.060 -41 E HG2 2.340 -41 E C 176.400 -41 E CA 58.210 -41 E CB 29.530 -41 E CG 36.120 -41 E N 128.300 -42 D H 8.510 -42 D HA 4.950 -42 D HB2 2.520 -42 D HB3 2.880 -42 D CA 53.370 -42 D CB 41.400 -42 D N 117.950 -43 L H 7.590 -43 L HA 4.010 -43 L HB2 1.770 -43 L HB3 2.030 -43 L HD1 1.070 -43 L HD2 1.010 -43 L CA 59.300 -43 L CB 39.690 -43 L CD1 27.340 -43 L CD2 24.000 -44 P HA 4.100 -44 P HB2 2.020 -44 P HB3 2.360 -44 P HG2 2.210 -44 P HD2 3.730 -44 P C 179.380 -44 P CA 67.330 -44 P CB 30.340 -44 P CG 28.580 -45 S H 7.540 -45 S HA 4.190 -45 S HB3 3.860 -45 S C 177.640 -45 S CA 60.960 -45 S CB 62.380 -45 S N 111.910 -46 K H 7.970 -46 K HA 3.610 -46 K HB2 1.330 -46 K HG2 1.130 -46 K HG3 1.480 -46 K HD2 1.750 -46 K C 178.420 -46 K CA 59.390 -46 K CB 32.390 -46 K CG 25.870 -46 K CD 29.650 -46 K CE 41.960 -46 K N 124.140 -47 L H 8.520 -47 L HA 3.870 -47 L HB2 1.280 -47 L HB3 1.850 -47 L HG 0.830 -47 L HD1 0.730 -47 L C 179.160 -47 L CA 58.000 -47 L CB 40.070 -47 L CG 27.710 -47 L CD1 23.230 -47 L N 117.050 -48 E H 7.520 -48 E HA 3.940 -48 E HB3 2.070 -48 E HG2 2.530 -48 E HG3 2.350 -48 E C 178.810 -48 E CA 59.470 -48 E CG 35.420 -48 E N 119.350 -49 G H 7.600 -49 G HA2 3.830 -49 G C 177.300 -49 G CA 46.800 -49 G N 105.840 -50 F H 8.520 -50 F HA 4.930 -50 F HB2 3.350 -50 F HB3 3.190 -50 F HD1 6.970 -50 F HD2 6.970 -50 F HE1 6.570 -50 F HE2 6.570 -50 F C 177.540 -50 F CA 58.230 -50 F CB 37.200 -50 F N 122.570 -51 K H 8.480 -51 K HA 4.090 -51 K HB2 2.090 -51 K HG2 1.140 -51 K HD2 1.660 -51 K C 177.380 -51 K CA 60.240 -51 K CB 32.090 -51 K CG 25.250 -51 K CD 29.340 -51 K CE 41.730 -51 K N 124.480 -52 E H 7.640 -52 E HA 3.940 -52 E HB3 2.200 -52 E HG3 2.530 -52 E C 179.180 -52 E CA 59.390 -52 E CB 29.330 -52 E CG 36.220 -52 E N 117.320 -53 K H 8.020 -53 K HA 4.250 -53 K HB2 2.360 -53 K HB3 2.310 -53 K HG2 1.790 -53 K HG3 1.890 -53 K HE2 3.030 -53 K C 178.770 -53 K CA 57.960 -53 K CB 31.570 -53 K CG 24.490 -53 K CD 27.770 -53 K CE 41.250 -53 K N 117.990 -54 Y H 8.740 -54 Y HA 3.620 -54 Y HB3 2.890 -54 Y HD1 6.540 -54 Y HD2 6.540 -54 Y HE1 6.410 -54 Y HE2 6.410 -54 Y HH 8.950 -54 Y C 176.490 -54 Y CA 62.110 -54 Y CB 39.270 -54 Y N 122.020 -55 M H 7.810 -55 M HA 4.170 -55 M HB2 2.250 -55 M HB3 2.300 -55 M HG2 2.870 -55 M HG3 2.290 -55 M HE 2.060 -55 M C 176.850 -55 M CA 56.920 -55 M CB 32.290 -55 M CG 32.930 -55 M CE 16.140 -55 M N 110.590 -56 E H 7.600 -56 E HA 4.050 -56 E HB3 1.900 -56 E HG2 2.760 -56 E HG3 2.170 -56 E C 178.130 -56 E CA 57.880 -56 E CB 30.110 -56 E CG 36.830 -56 E N 118.330 -57 F H 7.660 -57 F HA 4.180 -57 F HB2 2.800 -57 F HB3 2.490 -57 F HD1 7.360 -57 F HD2 7.360 -57 F HE1 7.030 -57 F HE2 7.030 -57 F C 175.110 -57 F CA 57.570 -57 F CB 39.740 -57 F N 118.560 -58 D H 8.420 -58 D HA 4.540 -58 D HB2 2.660 -58 D HB3 2.490 -58 D C 176.120 -58 D CA 54.220 -58 D CB 40.430 -58 D N 118.590 -59 L H 8.620 -59 L HA 4.430 -59 L HB2 1.100 -59 L HB3 1.710 -59 L HG 1.580 -59 L HD1 0.740 -59 L HD2 0.180 -59 L C 177.220 -59 L CA 53.850 -59 L CB 43.440 -59 L CG 27.120 -59 L CD1 24.750 -59 L CD2 23.330 -59 L N 126.790 -60 N H 8.630 -60 N HA 4.760 -60 N HB2 2.960 -60 N HB3 3.470 -60 N HD21 7.930 -60 N HD22 8.180 -60 N C 177.640 -60 N CA 50.610 -60 N N 120.490 -60 N ND2 111.630 -61 G H 8.670 -61 G HA2 3.950 -61 G HA3 3.830 -61 G C 174.450 -61 G CA 46.950 -61 G N 106.320 -62 N H 7.630 -62 N HA 4.880 -62 N HB2 2.570 -62 N HB3 2.880 -62 N HD21 6.870 -62 N HD22 8.080 -62 N C 174.960 -62 N CA 52.530 -62 N N 116.370 -62 N ND2 114.920 -63 G H 8.290 -63 G HA2 4.230 -63 G HA3 3.530 -63 G C 173.660 -63 G CA 45.440 -63 G N 107.880 -64 D H 7.790 -64 D HA 4.970 -64 D HB2 2.460 -64 D C 174.340 -64 D CA 53.530 -64 D CB 42.450 -64 D N 122.230 -65 I H 8.340 -65 I HA 3.760 -65 I HB 0.060 -65 I HG12 0.230 -65 I HG13 0.430 -65 I HG2 0.360 -65 I HD1 -0.740 -65 I C 174.150 -65 I CA 61.010 -65 I CB 37.270 -65 I CG1 27.920 -65 I CG2 17.490 -65 I CD1 12.780 -65 I N 121.590 -66 D H 7.800 -66 D HA 5.150 -66 D HB2 3.360 -66 D HB3 2.470 -66 D C 176.160 -66 D CA 50.730 -66 D CB 43.230 -66 D N 124.860 -67 I H 7.940 -67 I HA 3.730 -67 I HB 1.830 -67 I HG12 1.100 -67 I HG13 1.760 -67 I HG2 0.980 -67 I HD1 0.800 -67 I C 176.450 -67 I CA 65.580 -67 I CB 38.190 -67 I CG1 30.140 -67 I CG2 16.790 -67 I CD1 14.040 -67 I N 117.560 -68 M H 7.710 -68 M HA 4.380 -68 M HB2 2.210 -68 M HB3 2.070 -68 M HG2 2.760 -68 M HG3 2.640 -68 M HE 2.120 -68 M C 178.340 -68 M CA 57.220 -68 M CB 30.790 -68 M CG 32.620 -68 M CE 16.950 -68 M N 119.280 -69 S H 8.420 -69 S HA 4.280 -69 S HB2 4.130 -69 S C 178.760 -69 S CA 60.670 -69 S CB 62.590 -69 S N 117.370 -70 L H 8.510 -70 L HA 4.290 -70 L HB2 2.080 -70 L HB3 1.510 -70 L HG 1.030 -70 L HD1 1.170 -70 L C 177.320 -70 L CA 57.930 -70 L CB 41.890 -70 L CG 27.570 -70 L CD1 24.490 -70 L N 121.120 -71 K H 8.700 -71 K HA 3.870 -71 K HB2 2.020 -71 K HB3 2.180 -71 K HG2 1.310 -71 K HG3 1.520 -71 K HD2 1.690 -71 K HE2 3.070 -71 K C 178.790 -71 K CA 59.810 -71 K CB 33.160 -71 K CG 24.920 -71 K CD 30.000 -71 K CE 42.100 -71 K N 119.860 -72 R H 8.030 -72 R HA 4.120 -72 R HB2 1.970 -72 R HB3 2.020 -72 R HG2 1.680 -72 R HD2 3.290 -72 R C 179.170 -72 R CA 59.230 -72 R CB 30.290 -72 R CG 28.030 -72 R CD 43.460 -72 R N 117.530 -73 M H 8.020 -73 M HA 4.150 -73 M HB2 2.040 -73 M HB3 2.140 -73 M HE 1.290 -73 M C 177.580 -73 M CA 57.510 -73 M CB 31.900 -73 M CG 30.980 -73 M CE 16.540 -73 M N 120.470 -74 L H 8.540 -74 L HA 3.880 -74 L HB2 1.820 -74 L HB3 2.010 -74 L HD1 0.750 -74 L HD2 0.790 -74 L C 179.530 -74 L CA 58.330 -74 L CB 38.520 -74 L CD1 22.900 -74 L CD2 25.970 -74 L N 118.290 -75 E H 8.230 -75 E HA 3.840 -75 E HB2 2.020 -75 E HB3 2.230 -75 E HG2 2.530 -75 E HG3 2.250 -75 E C 180.460 -75 E CA 59.800 -75 E CB 29.120 -75 E CG 36.880 -75 E N 119.190 -76 K H 7.870 -76 K HA 4.030 -76 K HB2 2.030 -76 K HG2 1.410 -76 K C 178.450 -76 K CA 59.570 -76 K CB 31.740 -76 K CG 25.030 -76 K CD 29.490 -76 K CE 41.840 -76 K N 122.960 -77 L H 7.760 -77 L HA 4.230 -77 L HB3 1.670 -77 L HG 1.840 -77 L HD1 0.790 -77 L HD2 0.750 -77 L C 176.690 -77 L CA 54.970 -77 L CG 26.140 -77 L CD1 22.020 -77 L CD2 25.210 -77 L N 117.360 -78 G H 7.760 -78 G HA2 4.130 -78 G HA3 3.800 -78 G CA 45.570 -78 G N 107.420 -79 V H 8.140 -79 V HA 4.470 -79 V HB 2.030 -79 V HG1 0.840 -79 V HG2 0.820 -79 V CA 58.580 -79 V CB 32.260 -79 V CG1 22.030 -79 V CG2 19.900 -80 P HA 4.410 -80 P HB2 1.900 -80 P HD2 3.490 -80 P HD3 3.600 -80 P C 177.330 -80 P CA 62.690 -80 P CB 32.240 -80 P CG 27.260 -80 P CD 50.330 -81 K H 7.990 -81 K HA 4.890 -81 K HB2 1.830 -81 K HB3 1.590 -81 K HG2 1.170 -81 K HD2 1.530 -81 K HE2 2.640 -81 K C 176.130 -81 K CA 53.050 -81 K CB 36.840 -81 K CG 24.650 -81 K CE 42.260 -81 K N 121.120 -82 T H 8.940 -82 T HA 4.420 -82 T HB 4.750 -82 T HG2 1.340 -82 T C 174.860 -82 T CA 60.890 -82 T CB 70.950 -82 T CG2 21.670 -82 T N 112.480 -83 H H 8.960 -83 H HA 4.160 -83 H HB2 3.170 -83 H HD2 6.920 -83 H C 177.040 -83 H CA 61.190 -83 H CB 30.690 -83 H N 121.000 -84 L H 8.150 -84 L HA 3.980 -84 L HB2 1.710 -84 L HB3 1.530 -84 L HD1 1.010 -84 L HD2 0.950 -84 L C 179.900 -84 L CA 58.110 -84 L CB 41.780 -84 L CD1 23.930 -84 L CD2 23.690 -84 L N 117.090 -85 E H 7.590 -85 E HA 3.920 -85 E HB2 1.840 -85 E HB3 2.380 -85 E HG2 2.390 -85 E HG3 2.210 -85 E C 179.480 -85 E CA 59.160 -85 E CB 30.620 -85 E CG 37.310 -85 E N 119.250 -86 L H 8.690 -86 L HA 3.880 -86 L HB2 1.290 -86 L HB3 2.140 -86 L HD1 0.800 -86 L HD2 0.840 -86 L C 178.280 -86 L CA 58.290 -86 L CB 41.810 -86 L CD1 24.030 -86 L CD2 25.860 -86 L N 121.090 -87 K H 8.070 -87 K HA 3.860 -87 K HB2 1.840 -87 K HG2 1.320 -87 K HG3 1.080 -87 K HD2 1.590 -87 K HE2 2.940 -87 K C 179.750 -87 K CA 59.810 -87 K CB 31.870 -87 K CG 25.170 -87 K CD 29.220 -87 K N 118.350 -88 K H 7.620 -88 K HA 4.060 -88 K HB3 1.930 -88 K HG2 1.390 -88 K HG3 1.570 -88 K HE2 2.930 -88 K C 179.120 -88 K CA 59.090 -88 K CB 32.010 -88 K CG 24.950 -88 K CD 29.160 -88 K CE 41.890 -88 K N 120.880 -89 L H 8.070 -89 L HA 4.110 -89 L HB2 1.450 -89 L HB3 1.720 -89 L HD1 0.840 -89 L HD2 0.820 -89 L C 179.700 -89 L CA 58.340 -89 L CB 42.130 -89 L CD1 24.620 -89 L CD2 25.860 -89 L N 120.700 -90 I H 8.190 -90 I HA 3.510 -90 I HB 1.810 -90 I HG12 0.960 -90 I HG2 0.800 -90 I HD1 0.720 -90 I C 178.100 -90 I CA 65.580 -90 I CG1 30.490 -90 I CG2 17.350 -90 I CD1 12.710 -90 I N 118.430 -91 G H 8.220 -91 G HA2 3.900 -91 G C 175.000 -91 G CA 46.620 -91 G N 108.010 -92 E H 7.310 -92 E HA 4.160 -92 E HB2 2.020 -92 E HB3 2.180 -92 E HG2 2.540 -92 E HG3 2.220 -92 E C 176.820 -92 E CA 57.890 -92 E CB 30.820 -92 E CG 36.860 -92 E N 117.250 -93 V H 7.310 -93 V HA 3.920 -93 V HB 1.670 -93 V HG1 0.320 -93 V HG2 0.580 -93 V C 175.730 -93 V CA 62.400 -93 V CB 33.760 -93 V CG1 21.030 -93 V CG2 21.030 -93 V N 115.120 -94 S H 8.120 -94 S HA 4.560 -94 S HB2 3.850 -94 S HB3 4.100 -94 S C 175.740 -94 S CA 58.340 -94 S CB 65.010 -94 S N 113.580 -95 S H 8.480 -95 S HA 4.580 -95 S HB2 4.110 -95 S HB3 3.970 -95 S C 174.990 -95 S CA 58.410 -95 S N 120.410 -96 G H 8.490 -96 G HA2 4.380 -96 G HA3 3.880 -96 G C 174.120 -96 G CA 44.930 -96 G N 112.480 -97 S H 8.590 -97 S HA 4.490 -97 S HB2 3.950 -97 S HB3 4.050 -97 S C 175.100 -97 S CA 58.460 -97 S N 117.740 -98 G H 8.270 -98 G HA2 4.130 -98 G HA3 4.000 -98 G C 173.490 -98 G CA 45.440 -98 G N 109.680 -99 E H 8.410 -99 E HB2 2.250 -99 E HB3 1.980 -99 E HG2 2.200 -99 E HG3 2.310 -99 E C 175.190 -99 E CA 56.670 -99 E CB 30.390 -99 E CG 36.780 -100 T H 7.490 -100 T HA 5.340 -100 T HB 3.930 -100 T HG2 1.070 -100 T C 173.490 -100 T CA 59.170 -100 T CB 72.840 -100 T CG2 21.610 -100 T N 107.960 -101 F H 8.650 -101 F HA 5.200 -101 F HB2 2.820 -101 F HB3 3.480 -101 F HD1 7.310 -101 F HD2 7.310 -101 F HE1 6.920 -101 F HE2 6.920 -101 F C 171.510 -101 F CA 56.480 -101 F CB 41.760 -101 F N 115.140 -102 S H 8.580 -102 S HA 5.270 -102 S HB2 3.830 -102 S HB3 4.200 -102 S CA 56.280 -102 S CB 67.900 -102 S N 116.430 -103 Y H 9.130 -103 Y HA 4.240 -103 Y HB2 2.340 -103 Y HB3 2.550 -103 Y HD1 6.160 -103 Y HD2 6.160 -103 Y HE1 6.550 -103 Y HE2 6.550 -103 Y HH 9.620 -103 Y CA 61.800 -103 Y CB 35.880 -104 P HA 3.850 -104 P HB2 1.960 -104 P HB3 2.500 -104 P HG2 2.250 -104 P HD2 4.080 -104 P HD3 3.840 -104 P C 177.970 -104 P CA 66.550 -104 P CB 30.710 -104 P CG 28.890 -104 P CD 49.050 -105 D H 7.350 -105 D HA 4.320 -105 D HB2 2.990 -105 D HB3 3.420 -105 D C 178.790 -105 D CA 57.400 -105 D CB 40.610 -105 D N 116.210 -106 F H 8.750 -106 F HA 3.820 -106 F HB2 3.280 -106 F HB3 3.560 -106 F HE1 7.020 -106 F HE2 7.020 -106 F C 176.400 -106 F CA 61.350 -106 F CB 39.700 -106 F N 124.370 -107 L H 8.570 -107 L HA 3.100 -107 L HB2 0.080 -107 L HB3 1.040 -107 L HD1 -0.400 -107 L HD2 0.430 -107 L C 178.540 -107 L CA 57.340 -107 L CB 42.210 -107 L CD1 24.850 -107 L CD2 22.900 -107 L N 119.420 -108 R H 8.250 -108 R HA 3.790 -108 R HB2 1.800 -108 R HD2 3.250 -108 R HD3 3.400 -108 R C 179.460 -108 R CA 60.590 -108 R CB 30.100 -108 R CD 43.330 -108 R N 117.280 -109 M H 7.560 -109 M HA 4.010 -109 M HB2 2.040 -109 M HB3 1.410 -109 M HG2 1.480 -109 M HE 1.640 -109 M C 178.230 -109 M CA 57.990 -109 M CB 31.810 -109 M CG 31.010 -109 M CE 16.480 -109 M N 118.200 -110 M H 8.150 -110 M HA 3.790 -110 M HB2 0.690 -110 M HG2 0.700 -110 M HG3 1.440 -110 M HE 1.710 -110 M C 178.310 -110 M CA 56.270 -110 M CB 29.810 -110 M CG 31.410 -110 M CE 17.040 -110 M N 118.380 -111 L H 8.360 -111 L HA 4.250 -111 L HB3 1.550 -111 L HG 1.450 -111 L HD1 0.890 -111 L HD2 0.280 -111 L C 178.090 -111 L CA 55.190 -111 L CD1 23.140 -111 L CD2 25.250 -111 L N 117.080 -112 G H 7.230 -112 G HA2 4.270 -112 G HA3 3.950 -112 G C 173.240 -112 G CA 45.040 -112 G N 107.570 -113 K H 8.320 -113 K HA 4.310 -113 K HB2 1.760 -113 K HB3 1.930 -113 K HG2 1.480 -113 K HD2 1.680 -113 K HE2 2.990 -113 K CA 56.310 -113 K CB 32.780 -113 K CG 24.830 -113 K CD 28.730 -113 K CE 42.120 -113 K N 117.970 -114 R H 7.920 -114 R HA 4.250 -114 R HB2 1.790 -114 R HD2 3.170 -114 R CA 56.000 -114 R CB 30.720 -115 S HA 4.360 -115 S HB3 3.820 -115 S C 173.560 -115 S CA 57.830 -115 S CB 62.900 -116 A H 7.580 -116 A HA 4.380 -116 A HB 1.290 -116 A C 177.460 -116 A CA 51.840 -116 A CB 20.080 -116 A N 125.450 -117 I H 9.560 -117 I HA 3.690 -117 I HB 1.850 -117 I HG12 1.340 -117 I HG13 1.720 -117 I HG2 0.860 -117 I HD1 0.830 -117 I C 178.630 -117 I CA 64.780 -117 I CB 36.720 -117 I CG1 28.410 -117 I CG2 17.550 -117 I CD1 11.850 -117 I N 125.660 -118 L H 9.090 -118 L HA 4.010 -118 L HB2 1.360 -118 L HB3 1.520 -118 L HD1 1.010 -118 L HD2 0.810 -118 L C 177.020 -118 L CA 57.520 -118 L CB 41.370 -118 L CD1 23.910 -118 L CD2 26.000 -118 L N 117.810 -119 K H 6.560 -119 K HA 3.660 -119 K HB2 1.650 -119 K HB3 2.040 -119 K HG2 1.320 -119 K HE2 3.010 -119 K C 176.920 -119 K CA 59.990 -119 K CB 33.280 -119 K CG 25.230 -119 K CD 30.550 -119 K N 117.160 -120 M H 7.610 -120 M HA 4.150 -120 M HB2 2.230 -120 M HG2 2.670 -120 M HG3 2.550 -120 M C 178.940 -120 M CA 58.210 -120 M CB 31.710 -120 M CG 31.910 -120 M N 116.230 -121 I H 7.970 -121 I HA 3.710 -121 I HB 1.870 -121 I HG12 1.090 -121 I HG2 0.850 -121 I HD1 0.810 -121 I C 177.640 -121 I CA 64.960 -121 I CB 38.690 -121 I CG1 28.490 -121 I CG2 17.100 -121 I CD1 14.360 -121 I N 119.270 -122 L H 7.960 -122 L HA 4.170 -122 L HB2 1.510 -122 L HB3 1.830 -122 L HG 1.870 -122 L HD1 0.940 -122 L HD2 1.110 -122 L C 178.230 -122 L CA 56.650 -122 L CB 41.570 -122 L CD1 21.900 -122 L CD2 26.390 -122 L N 116.540 -123 M H 7.990 -123 M HA 4.430 -123 M HB3 2.060 -123 M HG2 2.670 -123 M HG3 2.530 -123 M HE 1.710 -123 M C 176.710 -123 M CA 56.290 -123 M CB 31.940 -123 M CG 32.060 -123 M CE 17.060 -123 M N 116.590 -124 Y H 7.790 -124 Y HA 4.450 -124 Y HB2 3.140 -124 Y HD1 7.150 -124 Y HD2 7.150 -124 Y CA 59.200 -124 Y CB 38.130 -124 Y N 120.230 -125 E H 8.140 -125 E HB2 1.940 -125 E HB3 2.040 -125 E HG2 2.230 -127 K H 8.200 -127 K HA 4.210 -127 K HB3 1.790 -127 K HG3 1.400 -127 K C 176.920 -127 K CA 56.770 -127 K CB 32.500 -127 K CG 24.610 -127 K CE 41.960 -127 K N 121.900 -128 A H 8.160 -128 A HA 4.210 -128 A HB 1.370 -128 A C 178.120 -128 A CA 53.050 -128 A CB 18.660 -128 A N 124.080 -129 R H 8.080 -129 R HA 4.250 -129 R HB2 1.810 -129 R HB3 1.780 -129 R C 176.520 -129 R CA 56.400 -129 R CB 30.590 -129 R CG 26.910 -129 R CD 43.280 -129 R N 119.550 -130 E H 8.200 -130 E HA 4.210 -130 E HB2 2.020 -130 E HG2 2.260 -130 E C 177.100 -130 E CA 56.950 -130 E CB 30.000 -130 E CG 36.170 -130 E N 121.660 -131 K H 8.190 -131 K HA 4.250 -131 K HB2 1.760 -131 K C 176.420 -131 K CA 56.500 -131 K CB 32.840 -131 K N 121.600 -132 E HG2 2.130 -132 E H 8.250 -132 E HA 4.240 -132 E HB2 1.930 -132 E HB3 2.010 -132 E HG3 2.250 -132 E CA 56.130 -132 E CB 30.170 -132 E CG 36.090 -132 E N 121.530 -133 K H 8.300 -133 K HA 4.580 -133 K HB2 1.730 -133 K HB3 1.810 -133 K HG2 1.480 -133 K HE2 2.610 -133 K HE3 2.700 -133 K CA 54.230 -133 K CB 31.970 -133 K CE 40.910 -134 P HA 4.510 -134 P HB2 2.310 -134 P HB3 1.940 -134 P HG3 2.020 -134 P HD2 3.650 -134 P HD3 3.820 -134 P C 177.050 -134 P CA 63.080 -134 P CB 31.990 -134 P CG 27.240 -134 P CD 50.520 -135 T H 8.310 -135 T HB 4.260 -135 T HG2 1.220 -135 T CA 61.570 -135 T CG2 21.500 -135 T N 114.460 -136 G H 8.180 -138 P HA 4.400 -138 P HB2 2.270 -138 P HB3 1.900 -138 P HG3 2.020 -138 P HD2 3.620 -138 P C 176.450 -138 P CA 62.800 -138 P CB 31.890 -138 P CG 27.210 -138 P CD 50.330 -139 A H 8.360 -139 A HA 4.250 -139 A HB 1.360 -139 A C 177.520 -139 A CA 52.260 -139 A CB 19.110 -139 A N 124.580 -140 K H 8.270 -140 K HA 4.260 -140 K HB2 1.720 -140 K HG3 1.420 -140 K C 176.150 -140 K CA 56.190 -140 K CB 33.030 -140 K CG 24.560 -140 K CD 29.020 -140 K CE 41.950 -140 K N 121.270 -141 K H 8.310 -141 K HA 4.270 -141 K HB3 1.720 -141 K HG2 1.440 -141 K HE3 2.970 -141 K C 175.900 -141 K CA 56.050 -141 K CB 33.160 -141 K CG 24.700 -141 K CD 28.900 -141 K CE 41.990 -141 K N 123.630 -142 A H 8.400 -142 A HA 4.320 -142 A HB 1.370 -142 A C 177.490 -142 A CA 52.290 -142 A CB 19.050 -142 A N 126.320 -143 I H 8.160 -143 I HA 4.150 -143 I HB 1.860 -143 I HG12 1.470 -143 I HG13 1.190 -143 I HG2 0.920 -143 I HD1 0.880 -143 I C 176.080 -143 I CA 61.200 -143 I CB 38.610 -143 I CG1 27.000 -143 I CG2 17.440 -143 I CD1 12.910 -143 I N 120.330 -144 S H 8.260 -144 S HA 4.420 -144 S HB3 3.840 -144 S C 174.010 -144 S CA 58.050 -144 S CB 63.650 -144 S N 119.110 -145 E H 8.370 -145 E HA 4.300 -145 E HB2 1.910 -145 E HB3 2.050 -145 E HG3 2.240 -145 E CA 56.210 -145 E CB 30.290 -145 E CG 36.230 -145 E N 123.140 -146 L H 8.170 -146 L HA 4.600 -146 L HB2 1.610 -146 L HD1 0.940 -146 L HD2 0.910 - -S2 -42 0.699419737242 D -53 0.827769388717 K -62 0.744401489341 N -63 0.759939325042 G -66 0.863160568303 D -67 0.869991253026 I -86 0.861175834023 L -97 0.196569585721 S -98 0.274172468793 G -138 0.385949418849 P -139 0.346121226777 A -140 0.317016479717 K -141 0.287257197908 K -142 0.253795333248 A -143 0.227516638394 I -144 0.187602389891 S -145 0.143439167396 E -146 0.112943344662 L - -pH -7.00 diff --git a/train_model/shifts/R070_bmr7216.tab b/train_model/shifts/R070_bmr7216.tab deleted file mode 100644 index d96bc75..0000000 --- a/train_model/shifts/R070_bmr7216.tab +++ /dev/null @@ -1,822 +0,0 @@ -DATA SEQUENCE TFFGGNFKLNGSKQSIKEILNTASIPENVEVPATYLDYVSLVKKPQVTVGAQNAYLKASGAFTGENSVDQIKDVGAGHRRSYFHEDDKFADLGQGVGVIGETLEEKKAGKLDVVERQLNAVLEEKDFTNVAPVWAIGTGLAATPEDAQDIHASLASKLGDKAASELRSANGSNAVTFKDKADVDGFLVGASLKPEFVDIINSRN - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -4 T H 9.060 -5 F H 8.650 -5 F C 173.110 -5 F CA 57.610 -6 F H 7.530 -6 F C 174.410 -6 F CA 54.910 -6 F N 129.670 -8 G C 173.410 -8 G CA 43.810 -9 G H 9.710 -9 G C 171.910 -9 G CA 46.710 -9 G N 112.870 -10 N H 9.160 -10 N C 173.810 -10 N CA 51.410 -10 N CB 37.910 -10 N N 123.670 -11 F C 175.910 -11 F CA 56.510 -11 F CB 37.210 -12 K H 8.000 -12 K C 175.610 -12 K CA 57.510 -12 K N 116.070 -13 L H 7.830 -13 L C 174.810 -13 L CA 52.010 -13 L CB 41.710 -13 L N 126.470 -14 N H 7.600 -14 N C 172.910 -14 N CA 53.010 -14 N CB 44.310 -14 N N 117.170 -15 G H 8.300 -15 G C 171.310 -15 G CA 43.410 -15 G N 105.870 -16 S H 7.430 -16 S C 174.310 -16 S CA 55.410 -16 S CB 67.210 -16 S N 113.670 -17 K H 10.130 -17 K C 179.910 -17 K CA 62.110 -17 K CB 30.910 -17 K N 123.770 -18 Q H 8.310 -18 Q C 178.710 -18 Q CA 58.810 -18 Q CB 28.510 -18 Q N 117.670 -19 S H 8.030 -19 S C 178.010 -19 S CA 60.710 -19 S CB 62.810 -19 S N 116.970 -20 I H 8.690 -20 I C 177.410 -20 I CA 65.210 -20 I CB 36.610 -20 I N 124.870 -21 K H 7.790 -22 E H 7.090 -23 I H 7.880 -27 L C 178.210 -27 L CA 57.710 -27 L CB 41.610 -28 N H 8.530 -28 N C 178.310 -28 N CA 55.010 -28 N CB 38.610 -28 N N 115.270 -29 T H 7.560 -29 T C 174.810 -29 T CA 61.910 -29 T CB 70.610 -29 T N 109.170 -30 A H 7.620 -30 A C 177.210 -30 A CA 51.910 -30 A CB 20.210 -31 S H 8.380 -31 S C 174.110 -31 S CA 57.510 -31 S CB 63.010 -31 S N 116.070 -32 I H 7.800 -32 I C 173.610 -32 I CA 57.710 -32 I CB 39.710 -32 I N 123.470 -33 P C 177.010 -33 P CA 62.510 -33 P CB 32.310 -34 E H 8.520 -34 E C 177.310 -34 E CA 58.010 -34 E CB 29.910 -34 E N 118.270 -35 N H 8.160 -35 N C 173.910 -35 N CA 52.210 -35 N CB 37.410 -35 N N 115.570 -36 V H 6.880 -37 E H 8.470 -38 V H 8.130 -43 P C 176.810 -43 P CA 63.010 -43 P CB 32.910 -44 A H 8.410 -44 A C 179.010 -44 A CA 54.710 -44 A CB 17.210 -44 A N 129.070 -45 T H 7.490 -45 T C 175.110 -45 T CA 64.010 -45 T CB 69.810 -45 T N 110.370 -46 Y C 176.710 -46 Y CA 56.210 -46 Y CB 40.810 -47 L H 7.350 -48 D H 9.040 -48 D C 177.910 -48 D CA 56.610 -48 D CB 41.610 -49 Y H 9.010 -49 Y C 179.010 -49 Y CA 59.810 -49 Y CB 39.710 -49 Y N 118.770 -51 V C 179.710 -51 V CA 66.810 -51 V CB 31.410 -52 S H 8.000 -52 S C 175.410 -52 S CA 61.210 -52 S CB 63.510 -52 S N 114.670 -53 L H 7.130 -53 L C 178.710 -53 L CA 55.010 -53 L CB 45.110 -53 L N 120.170 -54 V H 7.310 -54 V C 177.210 -54 V CA 65.410 -54 V CB 32.310 -55 K H 8.820 -55 K C 176.210 -55 K CA 54.810 -55 K CB 33.910 -55 K N 126.770 -56 K H 6.840 -56 K C 175.610 -56 K CA 52.410 -56 K CB 34.310 -56 K N 122.070 -57 P C 178.010 -57 P CA 64.610 -57 P CB 31.810 -58 Q H 8.790 -58 Q C 174.410 -58 Q CA 58.010 -58 Q CB 28.910 -58 Q N 115.570 -59 V H 7.510 -59 V C 174.410 -59 V CA 60.910 -59 V N 119.870 -60 T H 8.840 -60 T C 172.710 -60 T CA 59.910 -60 T CB 72.610 -60 T N 119.070 -61 V H 8.670 -61 V C 175.310 -61 V CA 60.310 -61 V CB 33.710 -61 V N 120.770 -62 G H 8.930 -62 G C 174.710 -62 G CA 44.510 -62 G N 113.570 -63 A H 8.230 -63 A C 178.610 -63 A CA 48.710 -63 A CB 23.110 -63 A N 117.370 -64 Q H 9.910 -64 Q C 173.710 -64 Q CA 57.210 -64 Q CB 29.910 -64 Q N 117.170 -65 N H 6.630 -65 N C 173.810 -65 N CA 53.410 -65 N CB 40.610 -66 A H 7.220 -66 A C 174.510 -66 A CA 51.810 -66 A CB 21.710 -66 A N 120.970 -67 Y H 7.980 -67 Y C 175.610 -67 Y CA 56.610 -67 Y CB 39.410 -67 Y N 114.770 -68 L C 171.310 -68 L CA 54.010 -68 L CB 38.910 -69 K H 5.910 -69 K C 176.910 -69 K CA 53.210 -69 K N 112.270 -70 A H 9.050 -70 A C 178.410 -70 A CA 53.210 -70 A CB 20.310 -70 A N 123.470 -71 S H 7.610 -71 S C 173.010 -71 S CA 56.410 -71 S CB 66.110 -71 S N 110.670 -72 G H 7.890 -72 G C 173.610 -72 G CA 44.210 -72 G N 105.170 -73 A H 7.960 -73 A C 174.310 -73 A CA 50.710 -73 A N 128.370 -74 F H 6.680 -74 F C 174.410 -74 F CA 53.910 -74 F CB 39.110 -74 F N 119.770 -75 T H 8.810 -75 T C 175.910 -75 T CA 67.010 -75 T CB 70.510 -75 T N 119.270 -76 G H 9.390 -76 G C 174.510 -76 G CA 46.110 -76 G N 111.170 -77 E H 7.250 -77 E C 175.710 -77 E CA 54.910 -77 E CB 32.210 -77 E N 120.370 -78 N H 9.390 -78 N C 174.410 -78 N CA 51.110 -78 N CB 38.910 -78 N N 114.870 -79 S H 8.210 -79 S C 177.510 -79 S CA 53.110 -79 S CB 64.910 -79 S N 114.670 -80 V H 9.840 -80 V C 176.310 -80 V CA 65.610 -80 V CB 31.610 -81 D H 7.660 -81 D C 179.510 -81 D CA 57.210 -81 D CB 40.710 -81 D N 120.370 -82 Q H 6.910 -82 Q C 177.610 -82 Q CA 57.410 -82 Q CB 27.110 -82 Q N 121.270 -83 I C 177.310 -83 I CA 65.210 -83 I CB 37.710 -84 K H 7.620 -84 K C 181.110 -84 K CA 59.010 -84 K N 118.370 -85 D H 7.750 -85 D C 177.610 -85 D CA 57.010 -85 D CB 42.510 -85 D N 121.570 -86 V H 7.200 -87 G H 7.650 -88 A H 7.970 -94 G H 9.200 -95 H H 7.560 -95 H C 177.310 -95 H CA 59.910 -95 H CB 32.210 -95 H N 119.470 -98 R H 8.000 -98 R C 177.110 -98 R CA 57.910 -98 R CB 26.810 -98 R N 116.470 -99 R H 7.580 -99 R C 177.910 -99 R CA 59.010 -99 R CB 30.210 -99 R N 116.870 -100 S H 7.950 -100 S C 176.910 -100 S CA 59.110 -100 S CB 63.810 -100 S N 110.270 -101 Y H 7.670 -101 Y C 177.210 -101 Y CA 59.610 -101 Y CB 37.710 -101 Y N 117.870 -102 F H 6.530 -102 F C 175.010 -102 F CA 57.510 -102 F CB 38.910 -102 F N 111.270 -103 H H 7.050 -103 H C 174.710 -103 H CA 56.310 -103 H CB 26.410 -103 H N 112.370 -104 E H 7.620 -104 E C 175.210 -104 E CA 58.710 -104 E CB 28.810 -104 E N 118.970 -105 D H 8.120 -105 D C 175.810 -105 D CA 52.410 -105 D N 124.170 -106 D H 8.090 -106 D C 178.410 -106 D CA 58.610 -106 D CB 41.610 -107 K H 7.970 -107 K C 177.510 -107 K CA 58.510 -107 K CB 37.610 -107 K N 119.970 -108 F H 8.150 -108 F C 179.010 -108 F CA 58.510 -108 F N 122.970 -110 A H 8.660 -111 D H 8.900 -117 L C 183.210 -117 L CA 56.910 -118 G H 7.660 -118 G C 175.610 -118 G CA 46.710 -118 G N 107.870 -119 Q H 7.140 -119 Q C 176.510 -119 Q CA 53.710 -119 Q N 116.770 -120 G H 7.560 -120 G C 174.610 -120 G CA 46.310 -120 G N 106.370 -121 V H 7.230 -122 G H 7.520 -123 V H 8.000 -127 I C 174.710 -127 I CA 59.410 -127 I CB 41.710 -128 G H 9.430 -128 G C 173.010 -128 G CA 47.010 -128 G N 107.370 -129 E H 10.020 -129 E C 174.210 -129 E CA 54.410 -129 E CB 30.810 -129 E N 128.870 -130 T H 9.100 -130 T C 176.410 -130 T CA 60.910 -130 T CB 72.110 -130 T N 111.670 -131 L H 9.100 -131 L C 178.210 -131 L CA 58.910 -131 L CB 41.610 -131 L N 120.970 -132 E H 8.630 -132 E C 180.310 -132 E CA 59.810 -132 E CB 28.910 -132 E N 117.770 -133 E H 7.220 -133 E C 178.410 -133 E CA 58.910 -133 E CB 29.910 -133 E N 119.570 -134 K H 8.710 -134 K C 181.810 -134 K CA 58.810 -134 K N 122.270 -135 K H 8.810 -135 K C 178.010 -135 K CA 59.010 -135 K CB 31.910 -135 K N 120.470 -136 A H 7.150 -137 G H 7.860 -137 G C 177.010 -137 G CA 46.410 -138 K H 7.950 -138 K C 175.410 -138 K CA 55.010 -138 K CB 32.210 -138 K N 116.570 -140 L C 178.410 -140 L CA 57.110 -140 L CB 39.710 -141 D H 7.470 -141 D C 179.710 -141 D CA 57.210 -141 D CB 41.010 -141 D N 118.870 -142 V H 8.250 -142 V C 178.010 -142 V CA 66.710 -142 V CB 31.710 -142 V N 119.870 -143 V H 7.940 -143 V C 178.810 -143 V CA 65.510 -143 V CB 31.110 -143 V N 114.570 -144 E H 8.140 -144 E C 178.310 -144 E CA 59.410 -144 E CB 27.810 -145 R H 7.650 -145 R C 180.210 -145 R CA 59.810 -145 R CB 29.410 -145 R N 121.570 -146 Q H 8.450 -146 Q C 180.710 -146 Q CA 59.010 -146 Q CB 29.110 -146 Q N 118.870 -147 L C 179.610 -147 L CA 57.310 -147 L CB 42.710 -148 N H 9.580 -148 N C 178.310 -148 N CA 56.210 -148 N CB 38.310 -148 N N 120.770 -149 A H 7.510 -149 A C 179.810 -149 A CA 55.010 -149 A CB 18.510 -149 A N 119.170 -150 V H 6.880 -150 V C 178.210 -150 V CA 66.210 -150 V CB 31.810 -150 V N 116.170 -151 L H 8.770 -152 E H 7.580 -152 E C 177.910 -152 E CA 58.710 -152 E CB 30.010 -153 E H 7.370 -153 E C 176.210 -153 E CA 55.510 -153 E CB 32.010 -153 E N 112.870 -155 K C 175.710 -155 K CA 54.710 -155 K CB 32.710 -156 D H 7.120 -156 D C 175.610 -156 D CA 53.110 -156 D CB 42.310 -156 D N 117.470 -157 F H 9.250 -157 F C 176.510 -157 F CA 56.410 -157 F CB 38.110 -157 F N 128.470 -158 T H 8.370 -159 N H 9.200 -159 N CA 52.410 -159 N CB 38.910 -160 V H 7.170 -160 V CA 60.610 -160 V CB 33.910 -160 V N 118.470 -163 A H 9.410 -163 A CA 49.410 -163 A CB 21.310 -166 P C 176.210 -166 P CA 59.610 -166 P CB 28.110 -167 V H 7.860 -167 V C 177.410 -167 V CA 66.710 -167 V CB 30.310 -167 V N 130.170 -168 W H 7.440 -168 W C 174.410 -168 W CA 56.410 -169 A H 7.270 -169 A C 177.210 -169 A CA 51.310 -169 A CB 18.210 -169 A N 123.970 -170 I H 7.420 -170 I C 177.010 -170 I CA 61.410 -170 I N 121.470 -171 G C 175.210 -171 G CA 46.410 -172 T H 7.250 -172 T C 176.310 -172 T CA 61.210 -172 T CB 71.610 -172 T N 107.670 -173 G H 8.520 -173 G C 174.210 -173 G CA 45.310 -173 G N 111.470 -174 L H 7.590 -174 L C 175.710 -174 L CA 54.410 -174 L CB 42.810 -174 L N 121.870 -175 A H 8.240 -175 A C 176.410 -175 A CA 51.310 -175 A CB 21.110 -176 A H 8.240 -176 A C 178.110 -176 A CA 50.710 -176 A CB 20.010 -176 A N 124.570 -177 T H 9.300 -177 T C 174.310 -177 T CA 59.610 -177 T CB 69.910 -177 T N 114.970 -178 P C 178.110 -178 P CA 64.910 -178 P CB 31.810 -179 E H 7.760 -179 E C 178.910 -179 E CA 60.510 -179 E CB 28.710 -179 E N 116.170 -180 D H 7.810 -180 D C 179.110 -180 D CA 57.510 -180 D CB 41.210 -180 D N 121.470 -181 A H 7.890 -181 A C 177.310 -181 A CA 54.910 -181 A CB 18.410 -181 A N 120.570 -182 Q H 8.010 -182 Q C 177.210 -182 Q CA 57.610 -182 Q CB 27.010 -182 Q N 116.570 -183 D H 7.580 -183 D C 179.510 -183 D CA 57.610 -183 D CB 41.610 -183 D N 116.770 -184 I H 7.950 -184 I C 178.610 -184 I CA 62.810 -184 I CB 37.610 -184 I N 120.070 -185 H H 9.430 -186 A H 8.560 -187 S H 7.740 -192 L C 179.310 -192 L CA 57.610 -192 L CB 40.510 -193 A H 8.800 -193 A C 180.710 -193 A CA 54.410 -193 A CB 17.310 -193 A N 124.470 -194 S H 7.370 -194 S C 174.710 -194 S CA 60.910 -194 S N 114.670 -195 K H 6.760 -195 K C 177.710 -195 K CA 55.810 -195 K CB 33.510 -195 K N 119.170 -196 L H 8.640 -196 L C 178.410 -196 L CA 54.310 -196 L CB 44.410 -196 L N 116.170 -197 G H 7.330 -197 G C 173.910 -197 G CA 44.210 -197 G N 109.470 -198 D H 8.180 -198 D C 179.010 -198 D CA 57.810 -198 D CB 41.410 -198 D N 119.670 -199 K H 8.380 -199 K C 179.710 -199 K CA 59.610 -199 K CB 31.710 -199 K N 121.770 -200 A H 8.430 -200 A C 182.010 -200 A CA 54.610 -200 A CB 18.810 -200 A N 121.670 -201 A H 7.680 -201 A C 178.610 -201 A CA 54.910 -201 A CB 17.910 -201 A N 118.370 -202 S H 7.970 -202 S C 176.010 -202 S CA 60.910 -202 S CB 63.510 -202 S N 112.270 -203 E H 7.220 -204 L H 6.820 -205 R H 8.830 -211 S C 174.710 -211 S CA 58.910 -212 A H 7.640 -212 A C 175.710 -212 A CA 51.110 -212 A CB 20.310 -212 A N 128.870 -213 N H 8.950 -213 N C 174.810 -213 N CA 51.510 -213 N CB 40.010 -213 N N 118.770 -214 G H 9.690 -214 G C 175.410 -214 G CA 47.710 -214 G N 105.370 -215 S H 8.220 -215 S C 176.110 -215 S CA 60.010 -215 S CB 64.110 -215 S N 114.870 -216 N H 8.120 -216 N C 180.810 -216 N CA 52.210 -216 N CB 39.310 -216 N N 116.670 -217 A H 8.230 -217 A C 181.510 -217 A CA 56.810 -217 A CB 17.510 -217 A N 128.870 -218 V H 8.550 -218 V C 177.910 -218 V CA 64.310 -218 V CB 31.510 -218 V N 117.170 -219 T H 7.820 -219 T C 175.310 -219 T CA 64.110 -219 T CB 69.210 -220 F H 7.810 -220 F C 177.610 -220 F CA 58.010 -220 F CB 39.910 -220 F N 117.470 -221 K H 7.670 -221 K C 175.710 -221 K CA 59.810 -221 K CB 33.010 -221 K N 122.270 -222 D C 175.810 -222 D CA 53.510 -222 D CB 40.610 -223 K H 6.960 -223 K C 176.910 -223 K CA 53.310 -223 K CB 28.310 -223 K N 118.470 -224 A H 8.410 -224 A C 178.110 -224 A CA 54.810 -224 A CB 19.610 -224 A N 128.070 -225 D H 9.720 -225 D C 174.910 -225 D CA 54.510 -225 D N 113.070 -226 V H 7.510 -226 V C 174.910 -226 V CA 62.210 -226 V CB 30.810 -227 D H 8.560 -227 D C 173.610 -227 D CA 54.610 -227 D CB 42.610 -227 D N 125.170 -228 G H 7.080 -228 G C 172.510 -228 G CA 44.710 -228 G N 101.370 -229 F C 174.610 -229 F CA 56.310 -230 L H 8.080 -231 V H 9.190 -231 V C 175.410 -231 V CA 61.610 -231 V CB 33.610 -232 G H 8.310 -232 G C 175.910 -232 G CA 44.410 -232 G N 114.170 -234 A C 178.410 -234 A CA 54.410 -234 A CB 17.710 -235 S H 8.370 -235 S C 173.910 -235 S CA 60.710 -235 S CB 64.510 -236 L H 6.700 -236 L C 177.010 -236 L CA 54.010 -236 L CB 41.310 -236 L N 117.070 -237 K H 7.200 -237 K C 176.910 -237 K CA 54.110 -237 K CB 34.210 -237 K N 117.870 -238 P C 178.610 -238 P CA 65.910 -238 P CB 31.210 -239 E H 7.880 -239 E C 176.510 -239 E CA 57.310 -239 E CB 29.810 -239 E N 112.270 -240 F H 7.950 -240 F C 178.310 -240 F CA 60.310 -240 F CB 40.310 -240 F N 124.170 -241 V H 7.530 -241 V C 177.510 -241 V CA 66.210 -241 V CB 31.810 -241 V N 114.270 -242 D H 6.900 -242 D C 179.610 -242 D CA 57.210 -242 D CB 40.210 -242 D N 119.670 -243 I H 7.450 -243 I C 179.810 -243 I CA 66.110 -243 I CB 37.710 -243 I N 119.270 -244 I H 7.390 -244 I C 175.410 -244 I CA 65.510 -244 I CB 37.710 -244 I N 122.570 -245 N H 7.310 -245 N C 177.210 -245 N CA 54.210 -245 N CB 40.010 -245 N N 114.370 -246 S H 7.440 -247 R H 8.090 -248 N H 7.280 - -S2 -10 0.878766800885 N -17 0.959034449025 K -28 0.88006755864 N -104 0.872508929402 E -107 0.884443663797 K -121 0.950070684545 V -137 0.884866076898 G -140 0.874063484099 NONE -163 0.941186196512 A -169 0.832636988498 A -171 0.825145387177 G -181 0.816400756435 A -192 0.904876551846 L -198 0.9469093304 D -202 0.857780676496 S - -pH -5.90 diff --git a/train_model/shifts/R071_bmr4955.tab b/train_model/shifts/R071_bmr4955.tab deleted file mode 100644 index 2931a08..0000000 --- a/train_model/shifts/R071_bmr4955.tab +++ /dev/null @@ -1,1241 +0,0 @@ -DATA SEQUENCE MEKKHIYLFSAGMSTSLLVSKMRAQAEKYEVPVIIEAFPETLAGEKGQNADVVLLGPQIAYMLPEIQRLLPNKPVEVIDSLLYGKVDGLGVLKAAVAAIKKAAAN - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 M C 175.900 -1 M H 8.480 -1 M N 128.320 -1 M CA 54.220 -1 M CB 33.420 -1 M CE 17.070 -1 M HA 4.540 -1 M HB2 2.100 -1 M HB3 2.020 -1 M HE 2.120 -2 E C 176.290 -2 E H 8.610 -2 E N 122.550 -2 E CA 56.560 -2 E CB 30.060 -2 E CD 184.070 -2 E CG 36.260 -2 E HA 4.290 -2 E HB2 2.010 -2 E HB3 2.010 -2 E HG2 2.300 -2 E HG3 2.300 -3 K C 176.810 -3 K H 8.320 -3 K N 121.510 -3 K CA 56.090 -3 K CB 34.270 -3 K CD 29.690 -3 K CE 42.350 -3 K CG 26.070 -3 K HA 4.390 -3 K HB2 1.610 -3 K HB3 1.380 -3 K HD2 1.470 -3 K HD3 1.470 -3 K HE2 2.930 -3 K HE3 2.930 -3 K HG2 1.480 -3 K HG3 1.080 -4 K C 175.990 -4 K H 7.990 -4 K N 120.220 -4 K CA 54.110 -4 K CB 33.980 -4 K CD 24.960 -4 K CE 42.610 -4 K CG 28.620 -4 K HA 4.670 -4 K HB2 1.790 -4 K HB3 1.570 -4 K HD2 1.600 -4 K HD3 1.600 -4 K HE2 2.930 -4 K HE3 2.930 -4 K HG2 1.650 -4 K HG3 1.450 -5 H C 174.960 -5 H H 10.620 -5 H N 122.870 -5 H CA 55.930 -5 H CB 31.470 -5 H HA 5.090 -5 H CD2 119.180 -5 H HB2 3.040 -5 H HB3 2.420 -5 H HD2 7.120 -6 I C 173.640 -6 I H 9.490 -6 I N 126.880 -6 I CA 60.440 -6 I CB 39.250 -6 I HA 4.420 -6 I HB 1.930 -6 I CG1 26.120 -6 I CG2 17.390 -6 I HD1 0.630 -6 I HG12 1.420 -6 I HG13 0.830 -6 I HG2 0.720 -7 Y C 173.870 -7 Y H 8.040 -7 Y N 124.920 -7 Y CA 51.920 -7 Y CB 40.620 -7 Y CD1 131.390 -7 Y CE1 119.450 -7 Y HA 6.190 -7 Y HB2 3.070 -7 Y HB3 2.950 -7 Y HD1 7.050 -7 Y HE1 6.930 -8 L C 176.110 -8 L H 8.900 -8 L N 124.190 -8 L CA 54.520 -8 L CB 45.430 -8 L CG 30.820 -8 L HA 5.680 -8 L HG 1.780 -8 L CD1 25.920 -8 L CD2 27.820 -8 L HB2 1.560 -8 L HB3 1.300 -8 L HD1 0.810 -8 L HD2 0.800 -9 F C 175.820 -9 F H 8.670 -9 F N 114.650 -9 F CA 56.300 -9 F CB 43.240 -9 F CD1 132.850 -9 F CE1 131.140 -9 F CZ 127.650 -9 F HA 5.810 -9 F HZ 6.820 -9 F HB2 2.660 -9 F HB3 2.660 -9 F HD1 7.200 -9 F HE1 6.930 -11 S C 175.760 -11 S H 9.570 -11 S N 120.090 -11 S CA 63.850 -11 S CB 63.270 -11 S HA 4.470 -11 S HB2 4.040 -11 S HB3 4.040 -12 A C 178.950 -12 A H 10.620 -12 A N 121.920 -12 A CA 52.300 -12 A CB 19.980 -12 A HA 4.700 -12 A HB 1.620 -13 G C 173.970 -13 G H 8.300 -13 G N 109.830 -13 G CA 45.210 -13 G HA2 3.690 -13 G HA3 3.690 -14 M C 178.800 -14 M H 8.680 -14 M N 119.130 -14 M CA 56.830 -14 M CB 34.480 -14 M CE 17.070 -14 M CG 31.930 -14 M HA 4.660 -14 M HB2 2.070 -14 M HB3 2.000 -14 M HG2 2.600 -14 M HG3 2.410 -14 M HE 2.100 -15 S C 176.170 -15 S H 10.740 -15 S N 121.770 -15 S CA 62.290 -15 S CB 62.180 -15 S HA 4.320 -15 S HB2 4.290 -15 S HB3 4.080 -16 T C 175.700 -16 T H 7.560 -16 T N 110.350 -16 T CA 62.350 -16 T CB 69.070 -16 T HA 4.030 -16 T HB 4.110 -16 T CG2 23.450 -16 T HG2 1.260 -17 S C 176.540 -17 S H 7.470 -17 S N 117.870 -17 S CA 62.510 -17 S CB 62.610 -17 S HA 3.970 -18 L C 179.060 -18 L H 7.990 -18 L N 123.810 -18 L CA 57.900 -18 L CB 41.060 -18 L CG 27.160 -18 L HA 4.210 -18 L HG 1.540 -18 L CD1 23.630 -18 L CD2 24.800 -18 L HB2 1.700 -18 L HB3 1.700 -18 L HD1 0.980 -18 L HD2 0.950 -19 L C 178.830 -19 L H 8.010 -19 L N 120.620 -19 L CA 58.070 -19 L CB 40.740 -19 L CG 27.140 -19 L HA 3.790 -19 L HG 1.470 -19 L CD1 27.400 -19 L CD2 22.580 -19 L HB2 1.450 -19 L HB3 1.640 -19 L HD1 0.860 -19 L HD2 0.650 -20 V C 178.080 -20 V H 8.540 -20 V N 119.070 -20 V CA 67.460 -20 V CB 31.320 -20 V HA 3.460 -20 V HB 2.110 -20 V CG1 21.010 -20 V CG2 24.810 -20 V HG1 0.730 -20 V HG2 0.900 -21 S C 178.000 -21 S H 7.940 -21 S N 114.870 -21 S CA 62.550 -21 S CB 62.810 -21 S HA 4.110 -21 S HB2 3.910 -22 K C 180.070 -22 K H 8.140 -22 K N 121.670 -22 K CA 59.080 -22 K CB 32.310 -22 K CD 28.810 -22 K CE 42.360 -22 K CG 25.350 -22 K HA 4.290 -22 K HB2 2.100 -22 K HB3 1.960 -22 K HD2 1.830 -22 K HD3 1.840 -22 K HE2 3.040 -22 K HE3 3.040 -22 K HG2 1.780 -22 K HG3 1.620 -23 M C 178.350 -23 M H 9.150 -23 M N 120.110 -23 M CA 60.370 -23 M CB 35.620 -23 M CE 16.120 -23 M CG 32.710 -23 M HA 3.690 -23 M HB2 2.250 -23 M HB3 2.140 -23 M HG2 2.870 -23 M HG3 2.800 -23 M HE 1.790 -24 R C 179.220 -24 R H 8.850 -24 R N 118.320 -24 R CA 60.170 -24 R CB 30.700 -24 R CD 44.290 -24 R CG 28.590 -24 R HA 3.900 -24 R HE 6.750 -24 R NE 85.010 -24 R HB2 1.950 -24 R HB3 1.930 -24 R HD2 3.170 -24 R HD3 3.050 -24 R HG2 1.980 -24 R HG3 1.840 -24 R HH21 6.680 -24 R HH22 6.830 -25 A C 181.630 -25 A H 7.740 -25 A N 121.330 -25 A CA 55.230 -25 A CB 18.180 -25 A HA 4.270 -25 A HB 1.600 -26 Q C 177.590 -26 Q H 7.910 -26 Q N 117.500 -26 Q CA 57.780 -26 Q CB 27.720 -26 Q CD 177.760 -26 Q CG 32.740 -26 Q HA 4.250 -26 Q HB2 2.340 -26 Q HB3 1.950 -26 Q HG2 2.840 -26 Q HG3 2.150 -26 Q NE2 111.760 -26 Q HE21 7.540 -26 Q HE22 6.840 -27 A C 179.840 -27 A H 8.680 -27 A N 122.190 -27 A CA 55.350 -27 A CB 17.730 -27 A HA 3.950 -27 A HB 1.560 -28 E C 179.640 -28 E H 7.960 -28 E N 116.750 -28 E CA 59.010 -28 E CB 29.650 -28 E CD 183.580 -28 E CG 36.330 -28 E HA 4.130 -28 E HB2 2.120 -28 E HB3 2.120 -28 E HG2 2.410 -28 E HG3 2.250 -29 K C 177.850 -29 K H 7.690 -29 K N 120.960 -29 K CA 59.210 -29 K CB 32.650 -29 K CD 29.480 -29 K CE 42.170 -29 K CG 24.450 -29 K HA 3.910 -29 K HB2 1.740 -29 K HB3 1.740 -29 K HD2 1.520 -29 K HD3 1.520 -29 K HE2 2.830 -29 K HE3 2.830 -29 K HG2 1.090 -29 K HG3 0.490 -30 Y C 173.760 -30 Y H 7.770 -30 Y N 113.550 -30 Y CA 58.530 -30 Y CB 38.180 -30 Y CD1 133.250 -30 Y CE1 118.510 -30 Y HA 4.560 -30 Y HB2 3.370 -30 Y HB3 2.550 -30 Y HD1 7.320 -30 Y HE1 7.010 -31 E C 175.540 -31 E H 7.720 -31 E N 118.660 -31 E CA 57.210 -31 E CB 27.160 -31 E CD 185.000 -31 E CG 36.830 -31 E HA 3.900 -31 E HB2 2.130 -31 E HB3 2.200 -31 E HG2 2.200 -31 E HG3 2.130 -32 V C 176.430 -32 V H 8.880 -32 V N 122.160 -32 V CA 59.900 -32 V CB 32.830 -32 V HA 4.400 -32 V HB 2.040 -32 V CG2 21.790 -32 V HG1 0.930 -32 V HG2 1.000 -33 P C 174.650 -33 P N 142.840 -33 P CA 62.340 -33 P CB 28.870 -33 P CD 51.020 -33 P CG 27.820 -33 P HA 4.750 -33 P HB2 2.360 -33 P HB3 1.950 -33 P HD2 4.100 -33 P HD3 3.710 -33 P HG2 2.150 -33 P HG3 2.130 -34 V C 174.570 -34 V H 8.160 -34 V N 116.740 -34 V CA 58.410 -34 V CB 36.410 -34 V HA 5.440 -34 V HB 1.870 -34 V CG1 22.140 -34 V CG2 18.870 -34 V HG1 0.700 -34 V HG2 0.670 -35 I C 174.260 -35 I H 8.860 -35 I N 125.340 -35 I CA 59.880 -35 I CB 40.310 -35 I HA 4.310 -35 I HB 1.210 -35 I CG1 27.560 -35 I CG2 17.670 -35 I HD1 0.730 -35 I HG12 1.040 -35 I HG13 1.240 -35 I HG2 0.930 -36 I C 175.260 -36 I H 9.370 -36 I N 128.010 -36 I CA 59.640 -36 I CB 40.650 -36 I HA 5.520 -36 I HB 1.590 -36 I CG1 28.260 -36 I CG2 20.090 -36 I HD1 0.780 -36 I HG12 1.480 -36 I HG13 0.850 -36 I HG2 0.940 -37 E C 172.970 -37 E H 8.430 -37 E N 123.980 -37 E CA 54.620 -37 E CB 35.670 -37 E CD 182.880 -37 E CG 35.800 -37 E HA 4.460 -37 E HB2 1.360 -37 E HB3 2.000 -37 E HG2 1.960 -37 E HG3 1.940 -38 A C 176.040 -38 A H 8.210 -38 A N 121.910 -38 A CA 49.490 -38 A CB 23.430 -38 A HA 5.230 -38 A HB 0.980 -39 F C 172.730 -39 F H 8.170 -39 F N 116.220 -39 F CA 55.460 -39 F CB 42.720 -39 F CD1 131.850 -39 F CE1 130.900 -39 F CZ 129.370 -39 F HA 5.010 -39 F HZ 6.700 -39 F HB2 2.280 -39 F HB3 3.140 -39 F HD1 6.640 -39 F HE1 6.270 -40 P C 179.770 -40 P N 130.800 -40 P CA 62.060 -40 P CB 32.960 -40 P CD 51.020 -40 P CG 27.370 -40 P HA 4.830 -40 P HB2 2.190 -40 P HB3 2.380 -40 P HD2 3.920 -40 P HD3 3.980 -40 P HG2 2.100 -40 P HG3 2.150 -41 E C 176.910 -41 E H 8.460 -41 E N 120.580 -41 E CA 59.650 -41 E CB 28.260 -41 E CD 180.150 -41 E CG 34.310 -41 E HA 3.990 -41 E HB2 2.090 -41 E HB3 1.960 -41 E HG2 2.450 -41 E HG3 2.310 -42 T C 176.330 -42 T H 7.790 -42 T N 111.440 -42 T CA 63.760 -42 T CB 68.500 -42 T HA 4.080 -42 T HB 4.290 -42 T CG2 22.750 -42 T HG2 1.370 -43 L C 177.520 -43 L H 7.890 -43 L N 119.600 -43 L CA 54.390 -43 L CB 42.330 -43 L CG 27.550 -43 L HA 4.680 -43 L HG 1.700 -43 L CD1 26.020 -43 L CD2 23.120 -43 L HB2 1.790 -43 L HB3 1.680 -43 L HD1 1.020 -43 L HD2 0.870 -44 A C 179.250 -44 A H 8.020 -44 A N 124.590 -44 A CA 56.550 -44 A CB 16.630 -44 A HA 3.340 -44 A HB 0.670 -45 G C 174.600 -45 G H 8.670 -45 G N 103.120 -45 G CA 47.050 -45 G HA2 3.790 -45 G HA3 3.560 -46 E C 178.590 -46 E H 7.700 -46 E N 119.620 -46 E CA 58.200 -46 E CB 31.220 -46 E CD 182.650 -46 E CG 36.010 -46 E HA 4.250 -46 E HB2 2.030 -46 E HB3 1.840 -46 E HG2 2.240 -46 E HG3 2.040 -47 K C 179.610 -47 K H 8.600 -47 K N 115.440 -47 K CA 55.820 -47 K CB 31.810 -47 K CD 27.660 -47 K CE 42.030 -47 K CG 24.620 -47 K HA 4.240 -47 K HB2 1.440 -47 K HB3 1.210 -47 K HD2 1.410 -47 K HD3 0.960 -47 K HE2 2.620 -47 K HE3 2.620 -47 K HG2 1.010 -47 K HG3 -0.010 -48 G C 174.660 -48 G H 8.260 -48 G N 106.320 -48 G CA 47.240 -48 G HA2 4.160 -48 G HA3 3.680 -49 Q C 176.860 -49 Q H 7.080 -49 Q N 114.450 -49 Q CA 58.100 -49 Q CB 28.470 -49 Q CD 180.040 -49 Q CG 33.180 -49 Q HA 4.020 -49 Q HB2 2.130 -49 Q HB3 1.960 -49 Q HG2 2.440 -49 Q HG3 2.440 -49 Q NE2 112.340 -49 Q HE21 7.630 -49 Q HE22 6.930 -50 N C 174.150 -50 N H 7.580 -50 N N 114.820 -50 N CA 52.300 -50 N CB 39.970 -50 N CG 177.150 -50 N HA 4.840 -50 N HB2 2.950 -50 N HB3 2.770 -50 N ND2 112.200 -50 N HD21 7.490 -50 N HD22 6.940 -51 A C 176.240 -51 A H 7.200 -51 A N 121.150 -51 A CA 51.570 -51 A CB 20.800 -51 A HA 3.550 -51 A HB 1.250 -52 D C 175.580 -52 D H 9.360 -52 D N 119.020 -52 D CA 56.370 -52 D CB 43.230 -52 D CG 179.730 -52 D HA 4.890 -52 D HB2 2.480 -52 D HB3 2.660 -53 V C 171.130 -53 V H 7.550 -53 V N 113.660 -53 V CA 61.230 -53 V CB 33.980 -53 V HA 4.450 -53 V HB 2.130 -53 V CG1 21.580 -53 V CG2 21.610 -53 V HG1 0.920 -53 V HG2 0.890 -54 V C 173.560 -54 V H 8.410 -54 V N 128.770 -54 V CA 61.360 -54 V CB 33.370 -54 V HA 4.850 -54 V HB 2.150 -54 V CG1 21.720 -54 V CG2 21.730 -54 V HG1 0.890 -54 V HG2 0.890 -55 L C 176.030 -55 L H 9.380 -55 L N 125.370 -55 L CA 52.120 -55 L CB 44.410 -55 L CG 27.040 -55 L HA 5.600 -55 L HG 1.560 -55 L CD1 25.980 -55 L CD2 23.750 -55 L HB2 1.900 -55 L HB3 1.270 -55 L HD1 0.710 -55 L HD2 0.780 -56 L C 176.880 -56 L H 9.120 -56 L N 120.770 -56 L CA 52.580 -56 L CB 42.530 -56 L CG 27.520 -56 L HA 5.000 -56 L HG 1.550 -56 L CD1 23.630 -56 L CD2 25.290 -56 L HB2 1.580 -56 L HB3 1.360 -56 L HD1 0.670 -56 L HD2 0.620 -57 G C 171.570 -57 G H 8.490 -57 G N 107.380 -57 G CA 44.180 -57 G HA2 3.780 -57 G HA3 3.220 -58 P C 179.090 -58 P N 134.740 -58 P CA 65.130 -58 P CB 31.210 -58 P CD 49.430 -58 P CG 27.590 -58 P HA 3.990 -58 P HB2 2.300 -58 P HB3 1.910 -58 P HD2 2.930 -58 P HD3 2.330 -58 P HG2 1.800 -58 P HG3 1.700 -59 Q C 177.820 -59 Q H 9.970 -59 Q N 117.930 -59 Q CA 57.750 -59 Q CB 27.790 -59 Q CD 181.070 -59 Q CG 33.870 -59 Q HA 4.370 -59 Q HB2 2.260 -59 Q HB3 2.240 -59 Q HG2 2.900 -59 Q HG3 2.270 -59 Q NE2 113.160 -59 Q HE21 8.300 -59 Q HE22 6.620 -60 I C 176.000 -60 I H 7.770 -60 I N 112.280 -60 I CA 60.450 -60 I CB 37.470 -60 I HA 4.710 -60 I HB 1.930 -60 I CG1 27.840 -60 I CG2 18.540 -60 I HD1 0.710 -60 I HG12 0.800 -60 I HG13 1.490 -60 I HG2 0.910 -61 A C 180.040 -61 A H 7.550 -61 A N 124.590 -61 A CA 55.840 -61 A CB 19.100 -61 A HA 3.750 -61 A HB 1.590 -62 Y C 176.280 -62 Y H 7.700 -62 Y N 113.160 -62 Y CA 58.450 -62 Y CB 36.560 -62 Y CD1 133.510 -62 Y CE1 118.780 -62 Y HA 4.370 -62 Y HB2 3.210 -62 Y HB3 3.050 -62 Y HD1 7.140 -62 Y HE1 6.990 -63 M C 176.190 -63 M H 7.540 -63 M N 119.420 -63 M CA 55.600 -63 M CB 32.360 -63 M CE 16.810 -63 M CG 32.960 -63 M HA 4.330 -63 M HB2 1.960 -63 M HB3 1.790 -63 M HG2 1.880 -63 M HG3 1.760 -63 M HE 1.960 -64 L C 173.500 -64 L H 7.580 -64 L N 120.400 -64 L CA 61.000 -64 L CB 39.460 -64 L CG 27.170 -64 L HA 3.840 -64 L HG 1.440 -64 L CD1 24.640 -64 L CD2 25.490 -64 L HB2 1.960 -64 L HB3 1.440 -64 L HD1 0.800 -64 L HD2 0.930 -65 P C 179.840 -65 P N 133.450 -65 P CA 66.020 -65 P CB 30.570 -65 P CD 49.210 -65 P CG 28.440 -65 P HA 4.430 -65 P HB2 2.300 -65 P HB3 1.910 -65 P HD2 3.720 -65 P HD3 3.620 -65 P HG2 2.020 -65 P HG3 2.150 -66 E C 178.860 -66 E H 7.280 -66 E N 117.440 -66 E CA 58.690 -66 E CB 29.500 -66 E CD 183.220 -66 E CG 35.810 -66 E HA 4.160 -66 E HB2 2.140 -66 E HB3 1.970 -66 E HG2 2.300 -66 E HG3 2.210 -67 I C 177.840 -67 I H 8.220 -67 I N 120.340 -67 I CA 64.120 -67 I CB 36.130 -67 I HA 3.600 -67 I HB 1.700 -67 I CG1 28.920 -67 I CG2 18.270 -67 I HD1 0.460 -67 I HG12 1.370 -67 I HG13 1.090 -67 I HG2 0.650 -68 Q C 178.790 -68 Q H 8.610 -68 Q N 117.960 -68 Q CA 58.940 -68 Q CB 28.900 -68 Q CD 179.810 -68 Q CG 34.910 -68 Q HA 3.990 -68 Q HB2 2.090 -68 Q HB3 1.950 -68 Q HG2 2.440 -68 Q HG3 2.320 -68 Q NE2 113.480 -68 Q HE21 7.320 -68 Q HE22 7.120 -69 R C 178.410 -69 R H 7.390 -69 R N 117.050 -69 R CA 58.780 -69 R CB 30.320 -69 R CD 43.430 -69 R CG 27.880 -69 R HA 3.980 -69 R HE 7.630 -69 R HB2 1.920 -69 R HB3 1.920 -69 R HD2 3.240 -69 R HD3 3.200 -69 R HG2 1.760 -69 R HG3 1.570 -70 L C 177.010 -70 L H 7.510 -70 L N 118.940 -70 L CA 56.790 -70 L CB 43.590 -70 L CG 26.410 -70 L HA 4.080 -70 L HG 1.760 -70 L CD1 24.850 -70 L CD2 23.550 -70 L HB2 1.830 -70 L HB3 1.550 -70 L HD1 0.800 -70 L HD2 0.790 -71 L C 173.420 -71 L H 7.400 -71 L N 118.060 -71 L CA 51.100 -71 L CB 42.230 -71 L CG 25.720 -71 L HA 4.760 -71 L HG 1.370 -71 L CD1 26.870 -71 L CD2 22.810 -71 L HB2 1.740 -71 L HB3 1.010 -71 L HD1 0.660 -71 L HD2 0.740 -72 P C 177.830 -72 P N 135.230 -72 P CA 64.700 -72 P CB 31.880 -72 P CD 50.080 -72 P CG 27.510 -72 P HA 4.470 -72 P HB2 2.270 -72 P HB3 1.930 -72 P HD2 3.570 -72 P HD3 3.430 -72 P HG2 2.010 -72 P HG3 1.920 -73 N C 174.590 -73 N H 8.630 -73 N N 113.930 -73 N CA 53.170 -73 N CB 38.090 -73 N CG 178.330 -73 N HA 4.700 -73 N HB2 2.940 -73 N HB3 2.940 -73 N ND2 113.370 -73 N HD21 7.640 -73 N HD22 7.080 -74 K C 173.870 -74 K H 7.540 -74 K N 119.190 -74 K CA 51.650 -74 K CB 33.170 -74 K CD 28.060 -74 K CE 42.900 -74 K CG 24.000 -74 K HA 4.890 -74 K HB2 1.720 -74 K HB3 1.390 -74 K HD2 1.640 -74 K HD3 1.520 -74 K HE2 3.290 -74 K HE3 2.930 -74 K HG2 1.310 -74 K HG3 1.240 -75 P C 175.190 -75 P N 136.490 -75 P CA 62.930 -75 P CB 31.000 -75 P CD 50.770 -75 P CG 27.940 -75 P HA 4.670 -75 P HB2 2.330 -75 P HB3 2.000 -75 P HD2 3.920 -75 P HD3 3.670 -75 P HG2 2.400 -75 P HG3 1.990 -76 V C 175.320 -76 V H 7.990 -76 V N 126.560 -76 V CA 60.500 -76 V CB 33.870 -76 V HA 5.100 -76 V HB 1.860 -76 V CG1 22.170 -76 V CG2 20.810 -76 V HG1 0.650 -76 V HG2 0.770 -77 E C 174.980 -77 E H 8.810 -77 E N 123.210 -77 E CA 54.030 -77 E CB 34.280 -77 E CD 182.730 -77 E CG 35.330 -77 E HA 4.730 -77 E HB2 2.020 -77 E HB3 1.650 -77 E HG2 2.080 -77 E HG3 2.020 -78 V C 176.930 -78 V H 8.860 -78 V N 121.780 -78 V CA 61.400 -78 V CB 32.500 -78 V HA 4.350 -78 V HB 1.950 -78 V CG1 21.580 -78 V CG2 23.220 -78 V HG1 0.940 -78 V HG2 1.030 -79 I C 174.680 -79 I H 8.850 -79 I N 129.990 -79 I CA 62.800 -79 I CB 39.430 -79 I HA 3.740 -79 I HB 1.540 -79 I CG1 29.910 -79 I CG2 19.070 -79 I HD1 0.890 -79 I HG12 1.730 -79 I HG13 0.920 -79 I HG2 1.300 -80 D C 177.610 -80 D H 8.830 -80 D N 127.530 -80 D CA 55.730 -80 D CB 43.780 -80 D CG 179.700 -80 D HA 4.360 -80 D HB2 2.870 -80 D HB3 2.540 -81 S C 177.080 -81 S H 8.680 -81 S N 122.010 -81 S CA 62.820 -81 S HA 4.000 -81 S HB2 3.990 -81 S HB3 3.990 -82 L C 180.000 -82 L H 8.400 -82 L N 125.670 -82 L CA 58.080 -82 L CB 41.110 -82 L CG 27.390 -82 L HA 4.330 -82 L HG 1.670 -82 L CD1 24.060 -82 L CD2 24.550 -82 L HB2 1.880 -82 L HB3 1.730 -82 L HD1 0.920 -82 L HD2 0.990 -83 L C 179.580 -83 L H 8.020 -83 L N 118.550 -83 L CA 58.080 -83 L CB 41.980 -83 L CG 26.950 -83 L HA 4.020 -83 L HG 1.970 -83 L CD1 25.540 -83 L CD2 22.860 -83 L HB2 1.910 -83 L HB3 1.460 -83 L HD1 0.860 -83 L HD2 0.930 -84 Y C 180.030 -84 Y H 8.680 -84 Y N 117.790 -84 Y CA 62.790 -84 Y CB 39.560 -84 Y CD1 133.260 -84 Y CE1 118.400 -84 Y HA 3.760 -84 Y HB2 3.070 -84 Y HB3 2.940 -84 Y HD1 6.990 -84 Y HE1 6.730 -85 G C 175.760 -85 G H 8.490 -85 G N 106.960 -85 G CA 47.000 -85 G HA2 4.120 -85 G HA3 3.970 -86 K C 175.630 -86 K H 7.630 -86 K N 117.590 -86 K CA 55.900 -86 K CB 32.660 -86 K CD 29.210 -86 K CE 42.150 -86 K CG 25.290 -86 K HA 4.300 -86 K HB2 1.930 -86 K HB3 1.790 -86 K HD2 1.690 -86 K HD3 1.660 -86 K HE2 2.990 -86 K HE3 2.940 -86 K HG2 1.610 -86 K HG3 1.550 -87 V C 174.880 -87 V H 7.780 -87 V N 121.190 -87 V CA 62.600 -87 V CB 28.920 -87 V HA 2.960 -87 V HB 2.450 -87 V CG1 24.210 -87 V CG2 20.820 -87 V HG1 0.810 -87 V HG2 0.740 -88 D C 175.660 -88 D H 7.820 -88 D N 117.700 -88 D CA 52.450 -88 D CB 39.790 -88 D CG 180.330 -88 D HA 4.620 -88 D HB2 3.000 -88 D HB3 2.350 -89 G C 174.880 -89 G H 7.990 -89 G N 111.180 -89 G CA 47.440 -89 G HA2 3.580 -89 G HA3 3.330 -90 L C 178.080 -90 L H 8.480 -90 L N 121.730 -90 L CA 57.910 -90 L CB 40.980 -90 L CG 26.960 -90 L HA 4.080 -90 L HG 1.470 -90 L CD1 22.560 -90 L CD2 25.470 -90 L HB2 1.970 -90 L HB3 1.510 -90 L HD1 0.890 -90 L HD2 0.920 -91 G C 177.510 -91 G H 8.520 -91 G N 107.300 -91 G CA 48.030 -91 G HA2 3.720 -91 G HA3 3.620 -92 V C 177.710 -92 V H 8.320 -92 V N 121.620 -92 V CA 66.980 -92 V CB 31.740 -92 V HA 3.710 -92 V HB 1.980 -92 V CG1 22.510 -92 V CG2 24.400 -92 V HG1 1.030 -92 V HG2 1.070 -93 L C 178.150 -93 L H 8.200 -93 L N 121.540 -93 L CA 58.870 -93 L CB 42.300 -93 L CG 26.800 -93 L HA 3.920 -93 L HG 1.550 -93 L CD1 25.980 -93 L CD2 24.150 -93 L HB2 2.240 -93 L HB3 1.480 -93 L HD1 0.870 -93 L HD2 0.830 -94 K C 179.950 -94 K H 8.840 -94 K N 117.280 -94 K CA 60.480 -94 K CB 32.480 -94 K CD 29.730 -94 K CE 41.770 -94 K CG 26.080 -94 K HA 3.810 -94 K HB2 1.830 -94 K HB3 1.830 -94 K HD2 1.580 -94 K HD3 1.580 -94 K HE2 2.820 -94 K HE3 2.760 -94 K HG2 1.620 -94 K HG3 1.310 -95 A C 180.760 -95 A H 7.630 -95 A N 122.040 -95 A CA 54.980 -95 A CB 17.750 -95 A HA 4.190 -95 A HB 1.550 -96 A C 178.910 -96 A H 8.490 -96 A N 122.550 -96 A CA 55.220 -96 A CB 19.280 -96 A HA 3.990 -96 A HB 1.560 -97 V C 178.490 -97 V H 8.550 -97 V N 116.560 -97 V CA 66.600 -97 V CB 31.700 -97 V HA 3.520 -97 V HB 2.090 -97 V CG1 22.540 -97 V CG2 21.330 -97 V HG1 0.950 -97 V HG2 0.920 -98 A C 180.160 -98 A H 8.050 -98 A N 122.040 -98 A CA 55.060 -98 A CB 17.820 -98 A HA 4.130 -98 A HB 1.500 -99 A C 180.450 -99 A H 7.700 -99 A N 120.760 -99 A CA 54.860 -99 A CB 18.390 -99 A HA 4.180 -99 A HB 1.500 -100 I C 178.370 -100 I H 7.750 -100 I N 119.030 -100 I CA 65.500 -100 I CB 38.380 -100 I HA 3.540 -100 I HB 1.990 -100 I CG1 29.260 -100 I CG2 17.190 -100 I HD1 0.690 -100 I HG12 1.910 -100 I HG13 0.700 -100 I HG2 0.900 -101 K C 179.040 -101 K H 8.080 -101 K N 120.010 -101 K CA 59.110 -101 K CB 32.540 -101 K CD 29.380 -101 K CE 42.350 -101 K CG 25.490 -101 K HA 4.070 -101 K HB2 1.890 -101 K HB3 1.890 -101 K HD2 1.650 -101 K HD3 1.650 -101 K HE2 2.940 -101 K HE3 2.940 -101 K HG2 1.450 -101 K HG3 1.440 -102 K C 178.030 -102 K H 8.110 -102 K N 119.670 -102 K CA 58.680 -102 K CB 32.660 -102 K CD 29.380 -102 K CE 42.130 -102 K CG 25.190 -102 K HA 4.110 -102 K HB2 1.920 -102 K HB3 1.910 -102 K HD2 1.720 -102 K HD3 1.660 -102 K HE2 2.980 -102 K HE3 2.980 -102 K HG2 1.490 -102 K HG3 1.450 -103 A C 178.170 -103 A H 7.680 -103 A N 121.090 -103 A CA 53.270 -103 A CB 18.790 -103 A HA 4.280 -103 A HB 1.520 -104 A C 177.530 -104 A H 7.710 -104 A N 120.790 -104 A CA 52.840 -104 A CB 19.160 -104 A HA 4.320 -104 A HB 1.460 -105 A C 176.750 -105 A H 7.870 -105 A N 122.400 -105 A CA 52.640 -105 A CB 19.250 -105 A HA 4.340 -105 A HB 1.450 -106 N C 179.680 -106 N H 7.880 -106 N N 123.120 -106 N CA 54.860 -106 N CB 40.600 -106 N CG 178.380 -106 N HA 4.480 -106 N HB2 2.790 -106 N HB3 2.710 -106 N ND2 113.010 -106 N HD21 7.550 -106 N HD22 6.860 - -S2 -1 0.565838037717 M -2 0.590605140506 E -3 0.662239300508 K -4 0.745671217444 K -5 0.840214048913 H -6 0.895158562313 I -7 0.926517250594 Y -8 0.92676571077 L -9 0.923730789714 F -18 0.815179402634 L -35 0.813950525778 I -53 0.92894179945 V -55 0.93530508118 L -70 0.895215986416 L -82 0.86901405703 L -95 0.86480145415 A -98 0.849768378748 A -101 0.832464952982 K -103 0.630107247647 A -104 0.531161847451 A - -pH -7.00 diff --git a/train_model/shifts/R072_bmr4031.tab b/train_model/shifts/R072_bmr4031.tab deleted file mode 100644 index 8db334c..0000000 --- a/train_model/shifts/R072_bmr4031.tab +++ /dev/null @@ -1,865 +0,0 @@ -DATA SEQUENCE KETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 K HA 4.040 -1 K C 171.910 -1 K CA 55.790 -1 K CB 33.190 -2 E H 8.780 -2 E HA 4.560 -2 E C 176.510 -2 E CA 55.890 -2 E CB 31.790 -2 E N 125.780 -3 T H 8.530 -3 T HA 4.430 -3 T C 174.510 -3 T CA 61.490 -3 T CB 71.490 -3 T N 118.680 -4 A H 9.020 -4 A HA 4.200 -4 A C 181.310 -4 A CA 55.590 -4 A CB 18.190 -4 A N 124.080 -5 A H 8.850 -5 A HA 4.280 -5 A C 180.110 -5 A CA 55.390 -5 A CB 18.690 -5 A N 121.380 -6 A H 8.020 -6 A HA 4.220 -6 A C 180.810 -6 A CA 55.090 -6 A CB 18.690 -6 A N 122.780 -7 K H 8.760 -7 K HA 4.130 -7 K C 177.910 -7 K CA 60.390 -7 K CB 32.490 -7 K N 122.480 -8 F H 7.960 -8 F HA 4.550 -8 F C 177.410 -8 F CA 61.990 -8 F CB 39.190 -8 F N 119.880 -9 E H 7.900 -9 E HA 3.770 -9 E C 179.010 -9 E CA 60.390 -9 E CB 29.090 -9 E N 119.580 -10 R H 8.320 -10 R HA 4.270 -10 R C 178.110 -10 R CA 59.290 -10 R CB 30.390 -10 R N 120.880 -11 Q H 8.630 -11 Q HA 3.860 -11 Q C 175.510 -11 Q CA 58.890 -11 Q CB 29.490 -11 Q N 111.880 -12 H H 7.940 -12 H HA 5.000 -12 H C 174.510 -12 H CA 54.990 -12 H CB 30.490 -12 H N 104.980 -13 M H 8.100 -13 M HA 5.490 -13 M C 176.610 -13 M CA 53.090 -13 M CB 30.090 -13 M N 117.180 -14 D H 8.850 -14 D HA 5.050 -14 D C 174.810 -14 D CA 53.890 -14 D CB 40.190 -14 D N 121.080 -15 S H 9.010 -15 S HA 4.360 -15 S C 174.410 -15 S CA 60.090 -15 S CB 63.690 -15 S N 119.280 -16 S H 8.060 -16 S HA 4.360 -16 S C 173.610 -16 S CA 59.690 -16 S CB 63.690 -16 S N 114.980 -17 T H 7.500 -17 T HA 4.570 -17 T C 174.410 -17 T CA 59.990 -17 T CB 71.690 -17 T N 112.580 -18 S H 8.640 -18 S HA 4.350 -18 S C 174.010 -18 S CA 59.690 -18 S CB 63.590 -18 S N 118.380 -19 A H 7.550 -19 A HA 3.350 -19 A C 175.510 -19 A CA 51.290 -19 A CB 20.490 -19 A N 122.380 -20 A H 7.680 -20 A HA 3.500 -20 A C 177.510 -20 A CA 52.490 -20 A CB 18.590 -20 A N 121.580 -21 S H 8.020 -21 S HA 4.360 -21 S C 173.610 -21 S CA 58.590 -21 S CB 63.690 -21 S N 115.280 -22 S H 7.700 -22 S HA 4.770 -22 S C 175.410 -22 S CA 57.490 -22 S CB 65.690 -22 S N 114.780 -23 S H 9.130 -23 S HA 4.480 -23 S C 175.610 -23 S CA 60.790 -23 S CB 62.490 -23 S N 118.380 -24 N H 8.440 -24 N HA 5.060 -24 N C 174.310 -24 N CA 53.290 -24 N CB 39.890 -24 N N 120.380 -25 Y H 7.700 -25 Y HA 4.080 -25 Y C 176.510 -25 Y CA 62.090 -25 Y CB 39.790 -25 Y N 120.780 -26 C H 7.920 -26 C HA 3.920 -26 C C 175.410 -26 C CA 61.590 -26 C CB 39.890 -26 C N 114.580 -27 N H 8.050 -27 N HA 4.490 -27 N C 178.010 -27 N CA 56.690 -27 N CB 37.690 -27 N N 117.180 -28 Q H 7.630 -28 Q HA 4.050 -28 Q C 178.610 -28 Q CA 58.590 -28 Q CB 28.590 -28 Q N 117.180 -29 M H 8.520 -29 M HA 4.220 -29 M C 178.510 -29 M CA 55.690 -29 M CB 31.390 -29 M N 119.880 -30 M H 8.770 -30 M HA 4.280 -30 M C 178.010 -30 M CA 56.690 -30 M CB 28.990 -30 M N 115.980 -31 K H 6.600 -31 K HA 4.350 -31 K C 180.810 -31 K CA 58.590 -31 K CB 32.990 -31 K N 115.780 -32 S H 8.630 -32 S HA 4.280 -32 S C 176.310 -32 S CA 61.990 -32 S CB 62.890 -32 S N 117.280 -33 R H 7.880 -33 R HA 4.490 -33 R C 174.310 -33 R CA 53.590 -33 R CB 28.190 -33 R N 116.880 -34 N H 7.990 -34 N HA 4.910 -34 N C 176.210 -34 N CA 54.290 -34 N CB 36.790 -34 N N 113.380 -35 L H 8.170 -35 L HA 4.710 -35 L C 176.510 -35 L CA 55.090 -35 L CB 40.590 -35 L N 114.980 -36 T H 7.680 -36 T HA 5.480 -36 T C 174.010 -36 T CA 59.990 -36 T CB 68.790 -36 T N 107.180 -37 K H 7.060 -37 K HA 4.280 -37 K C 178.010 -37 K CA 58.590 -37 K CB 33.090 -37 K N 121.880 -38 D H 8.840 -38 D HA 4.350 -38 D C 173.810 -38 D CA 56.590 -38 D CB 41.290 -38 D N 119.780 -39 R H 7.760 -39 R HA 3.570 -39 R C 173.810 -39 R CA 54.490 -39 R CB 31.290 -39 R N 115.880 -40 C H 9.080 -40 C HA 4.780 -40 C C 174.110 -40 C CA 52.890 -40 C CB 36.590 -40 C N 117.480 -41 K H 7.410 -41 K HA 4.500 -41 K C 177.310 -41 K CA 55.990 -41 K CB 33.390 -41 K N 129.580 -42 P HA 4.700 -42 P C 178.410 -42 P CA 66.690 -43 V H 6.860 -43 V HA 5.120 -43 V C 174.610 -43 V CA 59.790 -43 V CB 36.390 -43 V N 113.980 -44 N H 8.980 -44 N HA 5.200 -44 N C 173.210 -44 N CA 54.190 -44 N CB 44.390 -44 N N 121.280 -45 T H 7.540 -45 T HA 5.050 -45 T C 173.610 -45 T CA 62.390 -45 T CB 69.190 -45 T N 122.180 -46 F H 9.190 -46 F HA 5.050 -46 F C 174.110 -46 F CA 57.090 -46 F CB 43.890 -46 F N 124.480 -47 V H 9.350 -47 V HA 4.340 -47 V C 175.210 -47 V CA 62.290 -47 V CB 33.190 -47 V N 121.480 -48 H H 9.170 -48 H HA 5.350 -48 H C 173.310 -48 H CA 52.490 -48 H CB 26.490 -48 H N 128.780 -49 E H 6.850 -49 E HA 4.910 -49 E C 174.410 -49 E CA 52.790 -49 E CB 33.390 -49 E N 115.780 -50 S H 9.620 -50 S HA 4.290 -50 S C 174.410 -50 S CA 58.090 -50 S CB 64.490 -50 S N 116.880 -51 L H 8.860 -51 L HA 4.200 -51 L C 178.910 -51 L CA 58.190 -51 L CB 41.290 -51 L N 123.280 -52 A H 8.570 -52 A HA 4.200 -52 A C 180.510 -52 A CA 55.490 -52 A CB 18.290 -52 A N 119.680 -53 D H 7.870 -53 D HA 4.410 -53 D C 178.310 -53 D CA 56.990 -53 D CB 39.390 -53 D N 118.880 -54 V H 7.780 -54 V HA 3.720 -54 V C 177.910 -54 V CA 66.990 -54 V CB 31.990 -54 V N 120.580 -55 Q H 9.210 -55 Q HA 3.640 -55 Q C 179.410 -55 Q CA 59.390 -55 Q CB 27.490 -55 Q N 118.580 -56 A H 7.710 -56 A HA 4.080 -56 A C 178.710 -56 A CA 53.990 -56 A CB 17.990 -56 A N 119.480 -57 V H 7.590 -57 V HA 3.000 -57 V C 175.910 -57 V CA 66.090 -57 V CB 31.290 -57 V N 119.680 -58 C H 6.820 -58 C HA 3.570 -58 C C 172.310 -58 C CA 55.090 -58 C CB 40.190 -58 C N 112.680 -59 S H 7.540 -59 S HA 4.580 -59 S C 174.510 -59 S CA 57.390 -59 S CB 63.790 -59 S N 111.080 -60 Q H 7.740 -60 Q HA 4.430 -60 Q C 173.910 -60 Q CA 55.490 -60 Q CB 23.590 -60 Q N 123.680 -61 K H 7.210 -61 K HA 4.410 -61 K C 175.010 -61 K CA 57.090 -61 K CB 33.890 -61 K N 121.780 -62 N H 9.060 -62 N HA 4.360 -62 N C 173.810 -62 N CA 53.990 -62 N CB 40.090 -62 N N 128.880 -63 V H 8.250 -63 V HA 4.410 -63 V C 173.010 -63 V CA 59.290 -63 V CB 36.690 -63 V N 121.980 -64 A H 7.890 -64 A HA 4.350 -64 A C 179.110 -64 A CA 52.190 -64 A CB 18.390 -64 A N 120.280 -65 C H 8.700 -65 C HA 4.570 -65 C C 178.010 -65 C CA 52.390 -65 C CB 40.890 -65 C N 119.380 -66 K H 10.970 -66 K HA 3.980 -66 K C 177.910 -66 K CA 59.990 -66 K CB 31.890 -66 K N 128.680 -67 N H 8.210 -67 N HA 4.550 -67 N C 176.710 -67 N CA 52.390 -67 N CB 37.690 -67 N N 113.980 -68 G H 8.060 -68 G HA2 3.620 -68 G C 175.410 -68 G CA 45.090 -68 G N 108.180 -69 Q H 7.900 -69 Q HA 4.410 -69 Q C 175.910 -69 Q CA 56.990 -69 Q CB 29.090 -69 Q N 118.880 -70 T H 8.520 -70 T HA 4.560 -70 T C 174.310 -70 T CA 61.990 -70 T CB 68.590 -70 T N 106.580 -71 N H 8.900 -71 N HA 5.000 -71 N C 173.110 -71 N CA 53.190 -71 N CB 36.790 -71 N N 120.280 -72 C H 6.620 -72 C HA 5.850 -72 C C 172.910 -72 C CA 59.290 -72 C CB 45.690 -72 C N 114.080 -73 Y H 8.900 -73 Y HA 5.000 -73 Y C 172.210 -73 Y CA 57.290 -73 Y CB 44.790 -73 Y N 120.380 -74 Q H 9.720 -74 Q HA 5.490 -74 Q C 175.310 -74 Q CA 52.390 -74 Q CB 33.790 -74 Q N 123.680 -75 S H 9.180 -75 S HA 4.700 -75 S C 176.710 -75 S CA 57.690 -75 S CB 65.190 -75 S N 121.280 -76 Y H 8.690 -76 Y HA 4.700 -76 Y C 178.510 -76 Y CA 59.590 -76 Y CB 37.990 -76 Y N 124.780 -77 S H 9.030 -77 S HA 4.920 -77 S C 175.110 -77 S CA 57.090 -77 S CB 64.990 -77 S N 113.380 -78 T H 8.400 -78 T HA 3.370 -78 T C 173.110 -78 T CA 62.290 -78 T CB 69.090 -78 T N 114.180 -79 M H 8.680 -79 M HA 4.640 -79 M C 173.710 -79 M CA 55.190 -79 M CB 37.190 -79 M N 121.480 -80 S H 8.720 -80 S HA 4.850 -80 S C 174.410 -80 S CA 57.290 -80 S CB 63.290 -80 S N 114.980 -81 I H 9.190 -81 I HA 5.610 -81 I C 174.510 -81 I CA 58.890 -81 I CB 43.390 -81 I N 122.180 -82 T H 9.440 -82 T HA 5.070 -82 T C 172.010 -82 T CA 61.890 -82 T CB 72.990 -82 T N 115.980 -83 D H 9.320 -83 D HA 4.850 -83 D C 174.210 -83 D CA 53.890 -83 D CB 44.090 -83 D N 128.380 -84 C H 8.420 -84 C HA 5.990 -84 C C 173.510 -84 C CA 51.690 -84 C CB 39.090 -84 C N 122.280 -85 R H 8.150 -85 R HA 5.550 -85 R C 175.210 -85 R CA 54.690 -85 R CB 33.590 -85 R N 120.180 -86 E H 8.400 -86 E HA 4.350 -86 E C 177.510 -86 E CA 57.790 -86 E CB 31.790 -86 E N 125.380 -87 T H 8.010 -87 T HA 4.490 -87 T C 176.110 -87 T CA 60.490 -87 T CB 70.190 -87 T N 113.580 -88 G H 8.870 -88 G HA2 3.930 -88 G C 174.510 -88 G CA 46.590 -88 G N 107.080 -89 S H 7.620 -89 S HA 4.560 -89 S C 173.810 -89 S CA 57.790 -89 S CB 63.590 -89 S N 112.080 -90 S H 7.020 -90 S HA 3.980 -90 S C 175.010 -90 S CA 59.190 -90 S CB 62.990 -90 S N 117.380 -91 K H 7.510 -91 K HA 4.430 -91 K C 174.110 -91 K CA 56.290 -91 K CB 33.490 -91 K N 129.380 -92 Y H 9.440 -92 Y HA 3.790 -92 Y C 174.010 -92 Y CA 58.490 -92 Y CB 38.890 -92 Y N 131.580 -93 P HA 3.400 -93 P C 176.810 -93 P CA 63.690 -93 P CB 33.690 -94 N H 8.850 -94 N HA 4.990 -94 N C 174.210 -94 N CA 52.090 -94 N CB 37.990 -94 N N 130.580 -95 C H 7.630 -95 C HA 4.920 -95 C C 174.110 -95 C CA 53.990 -95 C CB 39.190 -95 C N 121.480 -96 A H 8.650 -96 A HA 4.780 -96 A C 175.210 -96 A CA 51.990 -96 A CB 22.290 -96 A N 128.080 -97 Y H 9.380 -97 Y HA 4.850 -97 Y C 175.910 -97 Y CA 58.590 -97 Y CB 44.290 -97 Y N 117.280 -98 K H 9.520 -98 K HA 4.850 -98 K C 176.110 -98 K CA 55.090 -98 K CB 34.390 -98 K N 125.280 -99 T H 9.280 -99 T HA 5.280 -99 T C 174.810 -99 T CA 62.790 -99 T CB 72.290 -99 T N 126.380 -100 T H 8.940 -100 T HA 4.690 -100 T C 172.410 -100 T CA 62.490 -100 T CB 70.990 -100 T N 123.680 -101 Q H 9.120 -101 Q HA 5.000 -101 Q C 174.510 -101 Q CA 54.790 -101 Q CB 29.590 -101 Q N 129.780 -102 A H 9.100 -102 A HA 4.710 -102 A C 173.810 -102 A CA 51.990 -102 A CB 23.390 -102 A N 128.280 -103 N H 8.460 -103 N HA 5.850 -103 N C 174.610 -103 N CA 52.790 -103 N CB 39.990 -103 N N 118.680 -104 K H 8.570 -104 K HA 4.920 -104 K C 176.910 -104 K CA 54.390 -104 K CB 39.390 -104 K N 120.280 -105 H H 9.320 -105 H HA 4.490 -105 H C 174.810 -105 H CA 56.890 -105 H CB 27.690 -105 H N 118.780 -106 I H 8.480 -106 I HA 4.910 -106 I C 173.310 -106 I CA 60.390 -106 I CB 39.290 -106 I N 114.780 -107 I H 8.080 -107 I HA 5.410 -107 I C 176.010 -107 I CA 60.390 -107 I CB 39.290 -107 I N 120.180 -108 V H 8.750 -108 V HA 4.840 -108 V C 173.310 -108 V CA 57.690 -108 V CB 34.590 -108 V N 116.980 -109 A H 8.340 -109 A HA 5.420 -109 A C 177.510 -109 A CA 50.590 -109 A CB 21.490 -109 A N 123.080 -110 C H 8.340 -110 C HA 5.410 -110 C C 172.110 -110 C CA 56.190 -110 C CB 40.090 -110 C N 119.680 -111 E H 8.570 -111 E HA 4.700 -111 E C 175.810 -111 E CA 56.290 -111 E CB 35.790 -111 E N 120.180 -112 G H 8.780 -112 G HA2 4.640 -112 G HA3 3.860 -112 G C 173.110 -112 G CA 44.390 -112 G N 109.080 -113 N H 7.800 -113 N HA 4.770 -113 N C 173.110 -113 N CA 50.590 -113 N CB 40.390 -113 N N 113.980 -114 P HA 4.800 -114 P C 175.710 -114 P CA 63.090 -114 P CB 34.190 -115 Y H 8.550 -115 Y HA 4.280 -115 Y C 174.410 -115 Y CA 58.490 -115 Y CB 38.290 -115 Y N 125.380 -116 V H 7.540 -116 V HA 4.920 -116 V C 172.810 -116 V CA 58.590 -116 V CB 33.590 -116 V N 118.980 -117 P HA 4.600 -117 P C 178.310 -117 P CA 62.390 -117 P CB 30.090 -118 V H 8.940 -118 V HA 4.490 -118 V C 176.410 -118 V CA 60.890 -118 V CB 34.590 -118 V N 110.080 -119 H H 7.610 -119 H HA 5.550 -119 H C 172.710 -119 H CA 55.090 -119 H CB 33.390 -119 H N 116.680 -120 F H 8.840 -120 F HA 4.410 -120 F C 172.510 -120 F CA 58.090 -120 F CB 38.590 -120 F N 127.480 -121 D H 8.980 -121 D HA 4.850 -121 D C 175.710 -121 D CA 57.090 -121 D CB 38.690 -121 D N 130.680 -122 A H 7.490 -122 A HA 4.630 -122 A C 173.310 -122 A CA 52.090 -122 A CB 21.890 -122 A N 115.780 -123 S H 8.190 -123 S HA 5.340 -123 S C 173.110 -123 S CA 57.290 -123 S CB 66.790 -123 S N 111.580 -124 V H 8.770 -124 V HA 4.360 -124 V C 179.110 -124 V CA 63.590 -124 V CB 35.390 -124 V N 123.580 - -S2 -1 0.73793226557 K -2 0.748330779257 E -3 0.786398298267 T -4 0.821992366534 A -5 0.852285144209 A -6 0.860022221224 A -7 0.867164009315 K -8 0.875905752203 F -9 0.88599454003 E -10 0.868600371098 R -11 0.867409986636 Q -12 0.852522494455 H -13 0.842224738235 M -14 0.778885190286 D -15 0.748620861792 S -16 0.718254585339 S -17 0.756795610051 T -18 0.785710234706 S -19 0.829741586653 A -20 0.805905115735 A -21 0.772102105636 S -22 0.744024703914 S -23 0.756524011135 S -24 0.797986452842 N -25 0.85103565389 Y -26 0.889242587998 C -27 0.887719335056 N -28 0.864150947724 Q -29 0.847685849131 M -30 0.851261978728 M -31 0.869339784581 K -32 0.871246351072 S -33 0.863324064207 R -34 0.856413494206 N -35 0.85830227999 L -36 0.868649469804 T -37 0.874146258555 K -38 0.888405093802 D -39 0.895371371022 R -40 0.898963582728 C -41 0.899549949562 K -42 0.902276419513 P -43 0.905923569907 V -44 0.891910337916 N -45 0.867753894648 T -46 0.852982602389 F -47 0.859758159367 V -48 0.873767620653 H -49 0.871288331707 E -50 0.846098410281 S -51 0.84767569713 L -52 0.862613058938 A -53 0.89871778751 D -54 0.904776831366 V -55 0.909273769389 Q -56 0.911153902152 A -57 0.917189768422 V -58 0.913209724429 C -59 0.853970970759 S -60 0.817093036636 Q -61 0.804072351889 K -62 0.837331052797 N -63 0.87090637455 V -64 0.888522527433 A -65 0.903778186641 C -66 0.883044907896 K -67 0.809824556425 N -68 0.724677785959 G -69 0.6712433362 Q -70 0.713989881079 T -71 0.796696617897 N -72 0.901807056394 C -73 0.915483261687 Y -74 0.909340503336 Q -75 0.877036752214 S -76 0.852435503327 Y -77 0.835509032705 S -78 0.827687378926 T -79 0.840793559052 M -80 0.858909352768 S -81 0.887467882245 I -82 0.901487628443 T -83 0.912887263385 D -84 0.921984141628 C -85 0.89158760853 R -86 0.81034909487 E -87 0.731487337239 T -88 0.699700946935 G -89 0.718328043628 S -90 0.776435935422 S -91 0.829184444003 K -92 0.874149788196 Y -93 0.886824288036 P -94 0.887512318628 N -95 0.878498541854 C -96 0.856442790994 A -97 0.850182479569 Y -98 0.854892192549 K -99 0.876082484574 T -100 0.882507505745 T -101 0.882099927939 Q -102 0.878251970801 A -103 0.865348120809 N -104 0.861272519228 K -105 0.858873151563 H -106 0.883739444888 I -107 0.901265216741 I -108 0.92182908504 V -109 0.912224856883 A -110 0.888156512708 C -111 0.811152206498 E -112 0.766850240627 G -113 0.73531530202 N -114 0.770802394238 P -115 0.798922114127 Y -116 0.841811630569 V -117 0.856190179666 P -118 0.868813270491 V -119 0.871518921404 H -120 0.876766040433 F -121 0.886125321755 D -122 0.888995909479 A -123 0.880792082684 S -124 0.872310471335 V - -pH -4.60 diff --git a/train_model/shifts/R073_bmr4766.tab b/train_model/shifts/R073_bmr4766.tab deleted file mode 100644 index cd4fc15..0000000 --- a/train_model/shifts/R073_bmr4766.tab +++ /dev/null @@ -1,1354 +0,0 @@ -DATA SEQUENCE GPMGEQPIFSTRAHVFQIDPNTKKNWVPTSAVTVSYFYDSTRNVYRIISLDGSKAIINSTITPNMTFTKTSQKFGQWADSRANTVYGLGFHHLSKFAEKFQEFKEAARLAKEKSQEKMELTSTPSQESAGGDLQSPLTPESINGTDDERTPDVTQNSEPRAEPAQNALPFSHRYTFNSAIMIK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - --1 G CA 43.850 --1 G H 7.150 --1 G N 126.910 -0 P C 176.820 -0 P CA 63.330 -0 P CB 32.200 -0 P HA 4.350 -0 P HB2 2.180 -0 P HB3 1.830 -1 M C 176.480 -1 M CA 55.610 -1 M CB 32.760 -1 M H 8.450 -1 M HA 4.400 -1 M HB2 2.010 -1 M HB3 1.920 -1 M HE 2.210 -1 M HG2 2.480 -1 M HG3 2.440 -1 M N 119.910 -2 G C 173.860 -2 G CA 45.320 -2 G H 8.220 -2 G HA2 3.900 -2 G N 109.390 -3 E C 175.930 -3 E CA 56.340 -3 E CB 30.610 -3 E H 8.160 -3 E HA 4.390 -3 E HB2 2.030 -3 E HB3 1.860 -3 E HG2 2.290 -3 E HG3 2.220 -3 E N 120.070 -4 Q C 173.350 -4 Q CA 52.990 -4 Q CB 29.490 -4 Q H 8.390 -4 Q N 120.700 -5 P C 176.820 -5 P CA 62.460 -5 P CB 32.040 -5 P HA 3.630 -5 P HB2 1.410 -5 P HB3 1.250 -5 P HD2 3.670 -5 P HG2 1.900 -6 I C 176.130 -6 I CA 62.020 -6 I CB 38.980 -6 I H 8.480 -6 I HA 4.140 -6 I HB 1.700 -6 I HG12 0.960 -6 I HG13 0.690 -6 I HG2 0.870 -6 I N 118.790 -7 F C 173.330 -7 F CA 58.380 -7 F CB 41.890 -7 F H 7.140 -7 F HA 4.630 -7 F HB2 3.390 -7 F N 118.330 -8 S C 170.470 -8 S CA 57.510 -8 S CB 66.570 -8 S H 7.790 -8 S HA 5.360 -8 S HB2 3.550 -8 S HB3 3.310 -8 S N 123.050 -9 T C 171.530 -9 T CA 59.490 -9 T CB 69.970 -9 T H 8.810 -9 T HA 4.520 -9 T HB 4.100 -9 T HG2 1.180 -9 T N 117.890 -10 R C 174.840 -10 R CA 54.250 -10 R CB 32.570 -10 R H 8.070 -10 R HA 5.280 -10 R HB2 1.560 -10 R HB3 1.380 -10 R HD2 2.940 -10 R N 122.950 -11 A C 175.740 -11 A CA 51.410 -11 A CB 22.350 -11 A H 8.940 -11 A HA 4.440 -11 A HB 0.510 -11 A N 123.190 -12 H C 174.380 -12 H CA 57.640 -12 H CB 31.440 -12 H H 8.580 -12 H HA 4.690 -12 H HB2 3.140 -12 H HB3 2.870 -12 H N 119.380 -13 V C 174.840 -13 V CA 62.250 -13 V CB 33.130 -13 V H 7.840 -13 V HA 4.510 -13 V HB 1.490 -13 V HG1 0.900 -13 V HG2 0.580 -13 V N 122.510 -14 F C 174.780 -14 F CA 56.120 -14 F CB 45.190 -14 F H 9.510 -14 F HA 5.430 -14 F HB2 3.170 -14 F HB3 2.510 -14 F N 127.160 -15 Q C 175.450 -15 Q CA 54.610 -15 Q CB 34.470 -15 Q H 9.090 -15 Q HB2 1.860 -15 Q N 117.120 -16 I C 174.850 -16 I CA 59.700 -16 I CB 38.840 -16 I H 7.720 -16 I HA 3.770 -16 I HB 0.940 -16 I HG12 0.430 -16 I HG13 0.190 -16 I HG2 0.300 -16 I N 123.770 -17 D C 175.280 -17 D CA 51.850 -17 D CB 42.580 -17 D H 8.230 -17 D N 127.410 -18 P C 177.060 -18 P CA 64.060 -18 P CB 32.030 -18 P HA 4.160 -18 P HB2 2.160 -18 P HB3 1.840 -19 N C 175.850 -19 N CA 54.970 -19 N CB 39.080 -19 N H 8.350 -19 N HA 4.570 -19 N HB2 2.870 -19 N HB3 2.760 -19 N N 115.630 -20 T C 174.630 -20 T CA 61.740 -20 T CB 70.470 -20 T H 7.860 -20 T HA 4.250 -20 T HB 4.110 -20 T HG2 1.310 -20 T N 109.090 -21 K C 175.780 -21 K CA 57.620 -21 K CB 30.140 -21 K H 8.110 -21 K HA 3.770 -21 K HB2 1.750 -21 K N 117.140 -22 K C 174.750 -22 K CA 56.340 -22 K CB 34.390 -22 K H 7.750 -22 K HA 4.140 -22 K HB2 1.630 -22 K HB3 1.450 -22 K N 115.310 -23 N C 173.080 -23 N CA 52.320 -23 N CB 40.640 -23 N H 7.280 -23 N HA 4.620 -23 N HB2 2.660 -23 N HB3 2.520 -23 N N 115.080 -24 W C 176.260 -24 W CA 56.910 -24 W CB 31.170 -24 W H 8.420 -24 W HA 4.590 -24 W HB2 2.840 -24 W HB3 2.710 -24 W N 121.410 -25 V C 174.270 -25 V CA 58.950 -25 V H 9.490 -25 V N 124.240 -26 P C 177.340 -26 P CA 63.100 -26 P CB 31.900 -26 P HA 4.350 -26 P HB2 2.210 -26 P HB3 1.820 -26 P HD2 3.810 -26 P HD3 3.630 -26 P HG2 2.030 -26 P HG3 1.910 -27 T C 174.600 -27 T CA 62.620 -27 T CB 68.750 -27 T H 8.840 -27 T HA 4.290 -27 T HB 3.940 -27 T HG2 1.170 -27 T N 118.180 -28 S C 173.760 -28 S CA 56.940 -28 S CB 65.690 -28 S H 7.320 -28 S N 113.750 -31 A C 176.730 -31 A CA 52.750 -31 A CB 17.870 -31 A HA 3.440 -31 A HB 0.880 -32 V C 175.030 -32 V CA 59.120 -32 V CB 35.560 -32 V H 8.330 -32 V HA 4.540 -32 V HB 2.180 -32 V HG1 1.310 -32 V HG2 0.670 -32 V N 116.020 -33 T C 175.170 -33 T CA 63.750 -33 T CB 68.790 -33 T H 8.640 -33 T HA 4.630 -33 T HB 4.040 -33 T HG2 1.190 -33 T N 117.090 -34 V C 174.410 -34 V CA 62.230 -34 V CB 33.650 -34 V H 9.150 -34 V HA 4.260 -34 V HB 1.690 -34 V HG1 0.910 -34 V HG2 0.690 -34 V N 132.260 -35 S C 172.190 -35 S CA 57.220 -35 S CB 67.330 -35 S H 8.530 -35 S HA 5.660 -35 S HB2 3.580 -35 S HB3 3.510 -35 S N 120.490 -36 Y C 175.380 -36 Y CA 56.780 -36 Y CB 41.630 -36 Y H 8.620 -36 Y HA 5.530 -36 Y HB2 2.660 -36 Y HB3 2.460 -36 Y N 118.750 -37 F C 173.970 -37 F CA 56.910 -37 F CB 43.800 -37 F H 9.510 -37 F HA 4.790 -37 F HB2 2.940 -37 F HB3 2.490 -37 F N 120.210 -38 Y C 173.520 -38 Y CA 56.030 -38 Y CB 40.170 -38 Y H 8.960 -38 Y HA 4.560 -38 Y HB2 2.630 -38 Y HB3 2.520 -38 Y N 121.100 -39 D C 175.610 -39 D CA 51.600 -39 D CB 41.700 -39 D H 8.230 -39 D N 128.280 -40 S C 175.380 -40 S CA 59.970 -40 S CB 63.080 -40 S HA 3.960 -40 S HB2 3.640 -41 T C 175.610 -41 T CA 65.070 -41 T CB 68.380 -41 T H 8.140 -41 T HA 4.050 -41 T HB 4.080 -41 T HG2 1.110 -41 T N 117.570 -42 R C 175.060 -42 R CA 55.400 -42 R CB 32.010 -42 R H 7.100 -42 R HA 4.190 -42 R HB2 1.760 -42 R HB3 1.190 -42 R HD2 2.990 -42 R HD3 2.870 -42 R N 118.510 -43 N C 173.480 -43 N CA 53.840 -43 N CB 36.570 -43 N H 7.870 -43 N HA 4.000 -43 N HB2 3.210 -43 N HB3 2.530 -43 N N 117.780 -44 V C 172.980 -44 V CA 58.950 -44 V CB 36.140 -44 V H 6.840 -44 V HA 4.600 -44 V HB 1.990 -44 V HG1 0.790 -44 V HG2 0.600 -44 V N 109.240 -45 Y C 174.960 -45 Y CA 57.620 -45 Y CB 40.940 -45 Y H 9.470 -45 Y HA 5.100 -45 Y HB2 2.650 -45 Y HB3 2.360 -45 Y N 121.960 -46 R C 174.690 -46 R CA 54.060 -46 R CB 35.100 -46 R H 9.070 -46 R HA 5.310 -46 R HB2 1.610 -46 R HB3 1.330 -46 R N 118.530 -47 I C 174.830 -47 I CA 60.460 -47 I CB 39.290 -47 I H 9.080 -47 I HA 4.660 -47 I HB 1.470 -47 I HD1 0.150 -47 I HG12 1.230 -47 I HG2 0.560 -47 I N 122.290 -48 I C 175.610 -48 I CA 58.450 -48 I CB 38.650 -48 I H 9.000 -48 I HA 4.880 -48 I HB 1.630 -48 I HD1 0.400 -48 I HG12 1.280 -48 I HG2 0.740 -48 I N 125.250 -49 S C 173.200 -49 S CA 57.720 -49 S CB 66.160 -49 S H 8.370 -49 S HA 4.800 -49 S HB2 3.580 -49 S HB3 3.300 -49 S N 121.240 -50 L C 175.380 -50 L CA 54.180 -50 L CB 44.530 -50 L H 9.000 -50 L HA 5.070 -50 L HB2 1.600 -50 L HB3 1.430 -50 L HD1 0.790 -50 L HD2 0.650 -50 L N 130.250 -51 D C 176.820 -51 D CA 52.630 -51 D CB 42.150 -51 D H 8.710 -51 D HA 4.800 -51 D HB2 2.740 -51 D HB3 2.320 -51 D N 120.610 -52 G C 174.520 -52 G CA 47.010 -52 G H 8.570 -52 G HA2 4.040 -52 G HA3 3.590 -52 G N 115.050 -53 S C 173.470 -53 S CA 58.420 -53 S CB 63.730 -53 S H 8.780 -53 S HA 4.360 -53 S HB2 3.930 -53 S HB3 3.780 -53 S N 120.470 -54 K C 174.780 -54 K CA 55.200 -54 K CB 34.280 -54 K H 7.700 -54 K HA 4.340 -54 K HB2 1.840 -54 K HB3 1.740 -54 K N 122.600 -55 A C 177.060 -55 A CA 52.060 -55 A CB 17.230 -55 A H 8.680 -55 A HA 4.710 -55 A HB 1.250 -55 A N 127.610 -56 I C 176.260 -56 I CA 62.460 -56 I CB 38.540 -56 I H 8.570 -56 I HA 4.260 -56 I HB 1.840 -56 I N 121.590 -57 I C 174.810 -57 I CA 62.480 -57 I CB 42.370 -57 I H 7.600 -57 I HA 4.240 -57 I HB 1.700 -57 I N 117.300 -58 N C 174.270 -58 N CA 53.180 -58 N CB 37.840 -58 N H 7.640 -58 N HA 5.050 -58 N HB2 2.860 -58 N HB3 2.430 -58 N N 123.880 -59 S C 174.440 -59 S CA 56.920 -59 S CB 66.140 -59 S H 8.980 -59 S HA 5.090 -59 S HB2 3.890 -59 S HB3 3.820 -59 S N 118.840 -60 T C 173.610 -60 T CA 63.230 -60 T CB 69.530 -60 T H 8.990 -60 T HA 4.510 -60 T HB 4.060 -60 T HG2 1.120 -60 T N 126.120 -61 I C 175.800 -61 I CA 62.510 -61 I CB 37.330 -61 I H 8.580 -61 I HA 4.290 -61 I HB 1.650 -61 I N 126.790 -62 T C 173.380 -62 T CA 58.430 -62 T CB 68.760 -62 T H 7.920 -62 T N 120.020 -63 P C 175.820 -63 P CA 64.730 -63 P CB 32.250 -63 P HA 4.340 -63 P HB2 1.920 -63 P HG2 2.090 -64 N C 175.240 -64 N CA 52.780 -64 N CB 38.580 -64 N H 7.890 -64 N HA 4.810 -64 N HB2 2.910 -64 N HB3 2.770 -64 N N 111.250 -65 M C 175.250 -65 M CA 57.160 -65 M CB 36.260 -65 M H 7.520 -65 M HA 4.690 -65 M N 121.270 -66 T C 171.770 -66 T CA 61.780 -66 T CB 72.170 -66 T H 8.700 -66 T HA 4.550 -66 T HB 3.910 -66 T N 115.390 -67 F C 174.830 -67 F CA 56.600 -67 F CB 38.820 -67 F H 8.440 -67 F HA 4.870 -67 F HB2 2.480 -67 F N 128.980 -68 T C 172.950 -68 T CA 60.870 -68 T CB 70.680 -68 T H 8.710 -68 T HA 4.370 -68 T HB 3.640 -68 T HG2 1.020 -68 T N 124.430 -69 K C 175.810 -69 K CA 56.280 -69 K CB 32.210 -69 K H 8.710 -69 K HA 4.490 -69 K HB2 1.820 -69 K HG2 1.670 -69 K N 126.420 -70 T C 174.100 -70 T CA 63.300 -70 T CB 69.220 -70 T H 8.550 -70 T HA 4.270 -70 T HB 4.130 -70 T HG2 1.140 -70 T N 120.040 -71 S C 173.500 -71 S CA 57.230 -71 S CB 63.880 -71 S H 8.430 -71 S HA 4.510 -71 S HB2 4.060 -71 S HB3 3.850 -71 S N 115.930 -72 Q C 175.240 -72 Q CA 59.500 -72 Q H 8.390 -72 Q N 116.750 -73 K C 173.910 -73 K CA 55.740 -73 K CB 33.650 -73 K HA 4.370 -73 K HB2 2.110 -73 K HB3 1.840 -74 F C 174.170 -74 F CA 56.380 -74 F CB 43.940 -74 F H 7.400 -74 F HB2 2.520 -74 F N 123.620 -75 G C 169.530 -75 G CA 45.480 -75 G H 7.970 -75 G HA2 5.490 -75 G HA3 4.790 -75 G N 112.280 -76 Q C 173.590 -76 Q CA 53.620 -76 Q CB 35.370 -76 Q H 7.960 -76 Q HB2 1.890 -76 Q N 113.800 -77 W C 171.740 -77 W CA 58.050 -77 W CB 34.590 -77 W H 8.950 -77 W HA 5.200 -77 W HB2 3.310 -77 W N 119.180 -78 A C 177.040 -78 A CA 51.130 -78 A CB 20.510 -78 A H 8.560 -78 A HA 4.750 -78 A HB 1.450 -78 A N 122.400 -79 D CA 52.760 -79 D CB 43.850 -79 D H 8.460 -79 D N 121.860 -80 S C 176.400 -80 S CA 61.030 -80 S CB 63.070 -80 S HA 4.330 -80 S HB2 3.950 -81 R C 177.570 -81 R CA 58.580 -81 R CB 29.660 -81 R H 8.380 -81 R HA 4.080 -81 R HB2 2.220 -81 R HB3 1.360 -81 R N 123.660 -82 A C 176.700 -82 A CA 51.690 -82 A CB 19.580 -82 A H 7.880 -82 A HA 4.260 -82 A HB 1.340 -82 A N 120.260 -83 N C 173.530 -83 N CA 53.460 -83 N CB 37.180 -83 N H 7.910 -83 N HA 4.280 -83 N HB2 3.110 -83 N HB3 2.490 -83 N N 116.420 -84 T C 171.880 -84 T CA 60.290 -84 T CB 70.110 -84 T H 7.640 -84 T HA 4.400 -84 T HB 3.580 -84 T HG2 0.260 -84 T N 109.930 -85 V C 174.360 -85 V CA 61.500 -85 V CB 34.060 -85 V H 7.790 -85 V HA 4.260 -85 V HB 1.540 -85 V HG1 1.140 -85 V N 124.350 -86 Y C 174.090 -86 Y CA 57.500 -86 Y CB 40.000 -86 Y H 8.260 -86 Y HA 4.860 -86 Y HB2 1.980 -86 Y N 125.170 -87 G C 170.830 -87 G CA 44.220 -87 G H 8.640 -87 G HA2 4.540 -87 G N 107.740 -88 L C 173.610 -88 L CA 52.310 -88 L CB 46.340 -88 L H 8.280 -88 L HA 5.120 -88 L HB2 3.020 -88 L HB3 2.540 -88 L HD1 0.520 -88 L HG 1.240 -88 L N 121.890 -89 G C 174.090 -89 G CA 44.820 -89 G H 9.050 -89 G HA2 4.940 -89 G HA3 3.590 -89 G N 106.050 -90 F C 175.940 -90 F CA 57.850 -90 F CB 42.490 -90 F H 9.250 -90 F N 124.260 -94 H C 177.520 -94 H CA 59.170 -94 H CB 29.800 -94 H H 7.440 -94 H HA 4.300 -94 H HB2 3.020 -94 H HB3 2.910 -94 H N 114.430 -95 H C 178.210 -95 H CA 59.370 -95 H CB 31.810 -95 H H 7.500 -95 H HA 4.290 -95 H HB2 3.390 -95 H HB3 3.200 -95 H N 117.810 -96 L C 177.650 -96 L CA 58.160 -96 L CB 40.730 -96 L H 7.000 -96 L HB2 2.490 -96 L N 121.820 -97 S C 176.840 -97 S CA 62.210 -97 S CB 56.430 -97 S H 8.360 -97 S HA 3.870 -97 S N 114.450 -98 K C 178.010 -98 K CA 57.730 -98 K CB 31.160 -98 K H 7.900 -98 K HA 3.880 -98 K HB2 1.800 -98 K N 120.540 -99 F C 177.680 -99 F CA 63.020 -99 F H 7.760 -99 F HA 4.430 -99 F HB2 2.270 -99 F HB3 1.890 -99 F N 119.770 -100 A C 179.310 -100 A CA 54.530 -100 A CB 18.660 -100 A H 8.440 -100 A HB 1.440 -100 A N 121.420 -101 E C 176.780 -101 E CA 59.000 -101 E CB 29.660 -101 E H 7.980 -101 E HA 3.770 -101 E HB2 1.930 -101 E HB3 1.820 -101 E HG2 2.230 -101 E N 119.710 -102 K C 175.390 -102 K CA 56.170 -102 K CB 29.750 -102 K H 7.040 -102 K N 118.540 -103 F C 177.580 -103 F CA 61.720 -103 F CB 38.590 -103 F H 7.380 -103 F HB2 2.980 -103 F HB3 2.830 -103 F N 120.910 -104 Q C 177.720 -104 Q CA 58.400 -104 Q CB 27.990 -104 Q H 7.470 -104 Q HA 3.920 -104 Q N 114.860 -105 E C 179.610 -105 E CA 59.050 -105 E CB 28.990 -105 E H 7.440 -105 E N 120.290 -106 F C 177.300 -106 F CA 57.870 -106 F CB 36.660 -106 F H 7.850 -106 F HA 4.400 -106 F HB2 3.550 -106 F N 119.710 -107 K C 178.530 -107 K CA 60.090 -107 K CB 32.330 -107 K H 8.470 -107 K N 123.120 -108 E C 178.670 -108 E CA 58.150 -108 E CB 28.750 -108 E H 7.720 -108 E HA 4.310 -108 E HB2 1.860 -108 E HB3 1.720 -108 E N 118.770 -109 A C 180.700 -109 A CA 55.140 -109 A CB 17.710 -109 A H 7.850 -109 A HA 4.110 -109 A HB 1.900 -109 A N 122.480 -110 A C 180.050 -110 A CA 54.580 -110 A CB 17.930 -110 A H 8.360 -110 A HA 4.150 -110 A HB 1.770 -110 A N 121.480 -111 R C 178.180 -111 R CA 57.800 -111 R CB 30.300 -111 R H 8.140 -111 R HA 4.350 -111 R HB2 1.800 -111 R N 121.030 -112 L C 178.690 -112 L CA 57.170 -112 L CB 41.870 -112 L H 8.180 -112 L HA 4.200 -112 L HB2 1.940 -112 L N 119.970 -113 A C 179.320 -113 A CA 54.310 -113 A CB 18.410 -113 A H 7.960 -113 A HA 4.330 -113 A HB 1.510 -113 A N 121.140 -114 K C 178.010 -114 K CA 57.730 -114 K CB 32.480 -114 K H 7.780 -114 K HA 4.180 -114 K HB2 1.850 -114 K N 118.720 -115 E C 177.620 -115 E CA 58.170 -115 E CB 29.910 -115 E H 8.110 -115 E HA 4.350 -115 E N 120.030 -116 K C 177.110 -116 K CA 57.130 -116 K CB 32.510 -116 K H 8.040 -116 K HA 4.230 -116 K N 119.430 -117 S C 174.460 -117 S CA 59.330 -117 S CB 63.630 -117 S H 7.950 -117 S HA 4.180 -117 S HB2 3.790 -117 S N 115.290 -118 Q C 175.610 -118 Q CB 32.850 -118 Q H 8.130 -118 Q N 121.070 -119 E C 176.070 -119 E CA 57.130 -119 E CB 29.090 -119 E HA 4.360 -120 K C 176.380 -120 K CA 56.340 -120 K CB 32.770 -120 K H 8.130 -120 K HA 4.170 -120 K N 121.040 -121 M C 175.880 -121 M CA 55.750 -121 M CB 32.930 -121 M H 8.210 -121 M HA 4.330 -121 M HB2 2.190 -121 M HB3 1.830 -121 M N 121.340 -122 E C 176.160 -122 E CA 56.530 -122 E CB 30.320 -122 E H 8.310 -122 E HA 4.230 -122 E HB2 1.800 -122 E HB3 1.610 -122 E N 121.780 -123 L C 177.280 -123 L CA 55.290 -123 L CB 42.340 -123 L H 8.270 -123 L HA 4.390 -123 L HB2 2.680 -123 L HB3 2.600 -123 L N 122.990 -124 T C 174.180 -124 T CA 61.670 -124 T CB 69.820 -124 T H 8.020 -124 T HA 4.150 -124 T HG2 1.380 -124 T N 114.030 -125 S C 174.020 -125 S CA 58.100 -125 S CB 63.860 -125 S H 8.180 -125 S HA 4.340 -125 S HB2 3.770 -125 S N 117.710 -126 T C 172.720 -126 T CA 59.750 -126 T CB 69.700 -126 T H 8.140 -126 T N 117.950 -127 P C 176.780 -127 P CA 63.360 -127 P CB 32.070 -127 P HA 4.360 -127 P HB2 2.220 -128 S C 174.450 -128 S CA 58.410 -128 S CB 63.750 -128 S H 8.320 -128 S HA 4.410 -128 S HB2 3.980 -128 S N 115.900 -129 Q C 175.900 -129 Q CA 56.050 -129 Q CB 29.410 -129 Q H 8.370 -129 Q HA 4.270 -129 Q N 122.000 -130 E C 176.420 -130 E CA 56.820 -130 E CB 30.200 -130 E H 8.350 -130 E HA 4.200 -130 E HB2 1.970 -130 E HB3 1.850 -130 E N 121.540 -131 S C 174.200 -131 S CA 58.190 -131 S CB 63.820 -131 S H 8.200 -131 S HA 4.360 -131 S HB2 4.120 -131 S N 116.280 -132 A C 177.920 -132 A CA 52.640 -132 A CB 19.280 -132 A H 8.260 -132 A HA 4.290 -132 A HB 1.340 -132 A N 125.950 -133 G C 174.510 -133 G CA 45.380 -133 G H 8.250 -133 G HA2 3.890 -133 G N 107.670 -134 G C 173.720 -134 G CA 45.240 -134 G H 8.130 -134 G HA2 3.890 -134 G N 108.450 -135 D C 176.060 -135 D CA 54.240 -135 D CB 41.130 -135 D H 8.220 -135 D HA 4.530 -135 D HB2 2.620 -135 D HB3 2.500 -135 D N 119.950 -136 L C 177.140 -136 L CA 55.300 -136 L CB 42.180 -136 L H 8.080 -136 L HA 4.280 -136 L HB2 1.550 -136 L HD1 0.860 -136 L HD2 0.810 -136 L HG 1.360 -136 L N 121.900 -137 Q C 175.560 -137 Q CA 55.560 -137 Q CB 29.470 -137 Q H 8.230 -137 Q HA 4.310 -137 Q HB2 1.700 -137 Q N 120.440 -138 S CA 56.320 -138 S CB 63.330 -138 S H 8.180 -138 S N 118.040 -139 P C 176.510 -139 P CA 63.080 -139 P CB 32.040 -139 P HA 4.510 -139 P HB2 2.610 -139 P HB3 2.500 -140 L C 177.040 -140 L CA 55.080 -140 L CB 42.190 -140 L H 8.150 -140 L HA 4.470 -140 L HB2 2.240 -140 L HB3 2.060 -140 L N 121.800 -141 T C 172.820 -141 T CA 59.380 -141 T CB 69.480 -141 T H 7.960 -141 T N 116.290 -142 P C 176.730 -142 P CA 63.540 -142 P CB 32.060 -142 P HA 4.410 -142 P HB2 2.250 -142 P HB3 1.910 -143 E C 176.290 -143 E CA 57.090 -143 E CB 30.010 -143 E H 8.430 -143 E HA 4.200 -143 E HB2 1.980 -143 E HB3 1.860 -143 E HG2 2.210 -143 E N 119.840 -144 S C 174.440 -144 S CA 58.370 -144 S CB 63.750 -144 S H 8.130 -144 S HA 4.370 -144 S N 116.130 -145 I C 175.860 -145 I CA 61.330 -145 I CB 38.660 -145 I H 7.980 -145 I HA 4.150 -145 I N 121.790 -146 N C 175.400 -146 N CA 53.280 -146 N CB 39.110 -146 N H 8.360 -146 N HA 4.670 -146 N HB2 2.760 -146 N HB3 2.640 -146 N N 121.590 -147 G C 174.130 -147 G CA 45.470 -147 G H 8.230 -147 G HA2 3.940 -147 G N 109.250 -148 T C 174.360 -148 T CA 61.670 -148 T CB 69.900 -148 T H 8.000 -148 T HA 4.320 -148 T HB 4.180 -148 T HG2 1.130 -148 T N 112.720 -149 D C 175.840 -149 D CA 54.620 -149 D CB 41.130 -149 D H 8.350 -149 D HA 4.540 -149 D HB2 2.630 -149 D HB3 2.530 -149 D N 122.100 -150 D C 176.080 -150 D CA 54.560 -150 D CB 41.220 -150 D H 8.130 -150 D HA 4.500 -150 D HB2 2.620 -150 D HB3 2.520 -150 D N 120.230 -151 E C 176.220 -151 E CA 56.680 -151 E CB 30.000 -151 E H 8.210 -151 E HA 4.180 -151 E HB2 2.000 -151 E HB3 1.880 -151 E HG2 2.220 -151 E N 120.590 -152 R C 176.050 -152 R CA 55.850 -152 R CB 30.850 -152 R H 8.110 -152 R HA 4.300 -152 R HB2 1.750 -152 R HD2 3.140 -152 R HG2 2.290 -152 R N 121.410 -153 T C 172.810 -153 T CA 59.860 -153 T CB 69.400 -153 T H 8.120 -153 T N 117.670 -154 P C 176.280 -154 P CA 63.310 -154 P CB 32.080 -154 P HA 4.320 -154 P HB2 2.190 -154 P HB3 1.810 -155 D C 176.360 -155 D CA 54.300 -155 D CB 41.080 -155 D H 8.290 -155 D HA 4.500 -155 D HB2 2.620 -155 D HB3 2.490 -155 D N 120.240 -156 V C 176.380 -156 V CA 62.380 -156 V CB 32.530 -156 V H 8.010 -156 V HA 4.140 -156 V HB 2.090 -156 V HG1 0.870 -156 V N 119.640 -157 T C 174.550 -157 T CA 62.380 -157 T CB 69.650 -157 T H 8.160 -157 T HA 4.230 -157 T HB 4.120 -157 T HG2 1.140 -157 T N 116.720 -158 Q C 175.410 -158 Q CA 55.850 -158 Q CB 29.330 -158 Q H 8.200 -158 Q HA 4.270 -158 Q HB2 2.040 -158 Q HB3 1.890 -158 Q N 121.940 -159 N C 174.860 -159 N CA 53.280 -159 N CB 38.990 -159 N H 8.320 -159 N HA 4.640 -159 N HB2 2.710 -159 N N 119.710 -160 S C 173.890 -160 S CA 58.250 -160 S CB 63.850 -160 S H 8.170 -160 S HA 4.370 -160 S HB2 3.790 -160 S N 115.930 -161 E C 174.200 -161 E CA 54.380 -161 E CB 29.690 -161 E H 8.210 -161 E N 123.450 -162 P C 174.390 -162 P CA 63.140 -162 P CB 32.010 -162 P HA 4.270 -162 P HB2 2.020 -162 P HB3 1.390 -163 R C 175.610 -163 R CA 55.650 -163 R CB 31.050 -163 R H 8.310 -163 R HA 3.770 -163 R HB2 1.750 -163 R N 121.270 -164 A C 177.050 -164 A CA 52.070 -164 A CB 19.440 -164 A H 8.250 -164 A HA 4.410 -164 A HB 1.820 -164 A N 125.740 -165 E C 174.310 -165 E CA 54.180 -165 E CB 29.740 -165 E H 8.230 -165 E N 121.490 -166 P C 176.380 -166 P CA 63.150 -166 P CB 32.020 -166 P HA 4.310 -167 A C 176.080 -167 A CA 52.550 -167 A CB 19.100 -167 A H 8.290 -167 A HA 4.150 -167 A N 123.790 -168 Q C 175.540 -168 Q CA 56.060 -168 Q CB 29.230 -168 Q H 8.250 -168 Q HA 4.310 -168 Q N 118.890 -169 N C 175.270 -169 N CA 53.220 -169 N CB 38.830 -169 N H 8.240 -169 N HA 4.340 -169 N N 118.830 -170 A CA 52.240 -170 A CB 19.370 -170 A H 8.000 -170 A HA 4.380 -170 A HB 1.920 -170 A N 123.440 -171 L CA 53.020 -171 L CB 41.670 -171 L H 8.010 -171 L N 122.110 -172 P C 177.590 -172 P CA 63.170 -172 P CB 31.760 -172 P HA 4.540 -172 P HB2 2.640 -172 P HB3 2.520 -172 P HD2 4.350 -173 F C 177.010 -173 F CA 58.120 -173 F CB 39.140 -173 F H 8.020 -173 F HA 4.320 -173 F HB2 1.550 -173 F N 119.300 -174 S C 174.450 -174 S CA 58.400 -174 S CB 63.890 -174 S H 7.950 -174 S HA 4.360 -174 S HB2 3.930 -174 S HB3 3.790 -174 S N 115.640 -175 H CA 53.850 -175 H CB 30.910 -175 H H 7.970 -175 H N 120.890 -176 R C 179.890 -176 R CA 56.240 -176 R CB 30.640 -176 R HA 4.290 -176 R HB2 2.430 -176 R HB3 1.940 -177 Y C 174.530 -177 Y CA 57.650 -177 Y CB 38.810 -177 Y H 8.060 -177 Y HA 3.860 -177 Y N 120.370 -178 T C 174.070 -178 T CA 61.540 -178 T CB 69.850 -178 T H 7.820 -178 T HA 4.400 -178 T HB 3.770 -178 T N 115.070 -179 F C 176.400 -179 F CA 57.660 -179 F CB 39.480 -179 F H 8.030 -179 F HA 4.620 -179 F HB2 2.760 -179 F N 121.760 -180 N CA 53.000 -180 N CB 38.880 -180 N H 8.180 -180 N HA 4.660 -180 N N 120.490 -181 S C 175.700 -181 S CA 58.710 -181 S CB 63.650 -181 S H 8.090 -181 S HA 4.080 -181 S HB2 3.720 -181 S N 116.270 -182 A C 178.570 -182 A CA 52.640 -182 A CB 19.160 -182 A H 8.130 -182 A HA 4.330 -182 A HB 1.480 -182 A N 124.960 -183 I C 175.700 -183 I CA 60.970 -183 I CB 38.630 -183 I H 7.760 -183 I HA 3.990 -183 I HB 1.640 -183 I N 118.460 -184 M C 174.450 -184 M CA 55.100 -184 M CB 32.990 -184 M H 8.140 -184 M HA 4.270 -184 M HB2 1.800 -184 M HB3 1.690 -184 M N 123.960 -185 I C 174.910 -185 I CA 60.990 -185 I CB 38.600 -185 I H 7.970 -185 I HA 4.090 -185 I HB 1.800 -185 I N 122.940 -186 K CA 57.700 -186 K CB 33.910 -186 K H 7.820 -186 K N 130.220 - -S2 -31 0.844247886582 A -32 0.846153780057 V -33 0.848651125585 T -34 0.865095970946 V -35 0.88133020441 S -36 0.882911588042 Y -37 0.867033233047 F -38 0.846606659741 Y -39 0.834858095565 D -40 0.829862428215 S -41 0.835696149253 T -42 0.856727883224 R -43 0.88156572842 N -44 0.906373085313 V -45 0.902899222969 Y -46 0.901320982791 R -47 0.876725002012 I -48 0.870674316507 I -49 0.843759119732 S -50 0.831887015944 L -51 0.781683762662 D -52 0.762759780877 G -53 0.739930456528 S -54 0.732501668363 K -55 0.724959487242 A -56 0.71701925884 I -57 0.749444016492 I -58 0.774405738876 N -59 0.807237492104 S -60 0.793049528824 T -61 0.761949642274 I -62 0.73820702747 T -63 0.735401092106 P -64 0.754353529233 N -65 0.778168788683 M -66 0.798653213388 T -67 0.802198286323 F -68 0.793979272781 T -69 0.765135350227 K -70 0.762615216804 T -71 0.764596126392 S -72 0.808217531408 Q -73 0.850395841909 K -74 0.901068654953 F -75 0.924278063594 G -76 0.922949187485 Q -77 0.901693040756 W -78 0.865820540286 A -79 0.833814769534 D -80 0.807849727787 S -81 0.798317663977 R -82 0.795918337293 A -83 0.805301665767 N -84 0.808278149657 T -85 0.821089054489 V -86 0.845992318158 Y -87 0.877850980988 G -88 0.891699433428 L -89 0.865690864323 G -90 0.844426172956 F -103 0.918497168637 F -105 0.925597616556 E -110 0.832528279643 A -119 0.526055162442 E -125 0.486475175482 S -128 0.204672218091 S -139 0.517213113052 P -164 0.530845757504 A -167 0.57847531662 A - -pH -6.50 diff --git a/train_model/shifts/R074_bmr4566.tab b/train_model/shifts/R074_bmr4566.tab deleted file mode 100644 index e4d03a3..0000000 --- a/train_model/shifts/R074_bmr4566.tab +++ /dev/null @@ -1,972 +0,0 @@ -DATA SEQUENCE SEDKITVHFINRDGETLTTKGKIGDSLLDVVVQNNLDIDGFLIFEQHIFEKLEAITDEENDMLDLAYGLTDRSRICLTKAMDNMTVRVPDAVSDARESIDMGMN - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -3 S CA 58.650 -3 S CB 63.410 -4 E H 8.390 -4 E HA 4.240 -4 E HB2 2.010 -4 E HB3 1.860 -4 E HG2 2.370 -4 E HG3 2.220 -4 E C 175.930 -4 E CA 56.850 -4 E CB 29.950 -4 E CG 36.510 -4 E N 120.990 -5 D H 8.250 -5 D HA 4.540 -5 D HB2 3.030 -5 D HB3 2.590 -5 D C 175.130 -5 D CA 54.360 -5 D CB 40.710 -5 D N 120.520 -6 K H 7.880 -6 K HA 4.890 -6 K HB2 1.590 -6 K HG2 1.450 -6 K HG3 1.170 -6 K HD2 1.660 -6 K HE2 2.800 -6 K C 175.930 -6 K CA 55.320 -6 K CB 35.310 -6 K CG 25.410 -6 K CD 29.380 -6 K CE 42.320 -6 K N 118.710 -7 I H 8.920 -7 I HA 4.430 -7 I HB 1.850 -7 I HG12 0.730 -7 I HG13 0.610 -7 I HG2 1.040 -7 I HD1 0.640 -7 I C 174.560 -7 I CA 58.960 -7 I CB 40.710 -7 I CG1 25.680 -7 I CG2 18.280 -7 I CD1 14.060 -7 I N 117.480 -8 T H 8.760 -8 T HA 4.730 -8 T HB 3.830 -8 T HG2 0.780 -8 T C 173.760 -8 T CA 63.180 -8 T CB 69.020 -8 T CG2 21.720 -8 T N 121.110 -9 V H 8.530 -9 V HA 4.160 -9 V HB 1.520 -9 V HG1 0.670 -9 V HG2 0.350 -9 V C 173.190 -9 V CA 61.070 -9 V CB 35.310 -9 V CG1 23.200 -9 V CG2 22.250 -9 V N 124.330 -10 H H 8.570 -10 H HA 5.400 -10 H HB2 3.240 -10 H HB3 2.590 -10 H C 174.320 -10 H CA 54.360 -10 H CB 31.420 -10 H N 125.270 -11 F H 9.560 -11 F HA 5.080 -11 F HB2 3.010 -11 F HB3 2.210 -11 F C 175.250 -11 F CA 55.700 -11 F CB 41.550 -11 F N 122.110 -12 I H 9.020 -12 I HA 4.660 -12 I HB 1.670 -12 I HG12 1.280 -12 I HG13 1.060 -12 I HG2 0.890 -12 I HD1 0.660 -12 I C 175.820 -12 I CA 60.500 -12 I CB 37.230 -12 I CG1 26.740 -12 I CG2 16.960 -12 I CD1 12.740 -12 I N 122.690 -13 N H 8.850 -13 N HA 4.690 -13 N HB2 3.350 -13 N HB3 2.970 -13 N HD21 7.830 -13 N HD22 7.300 -13 N C 176.730 -13 N CA 51.290 -13 N CB 38.670 -13 N N 124.860 -13 N ND2 112.040 -14 R H 8.550 -14 R HA 4.010 -14 R HB2 1.780 -14 R HG2 1.570 -14 R HD2 3.280 -14 R C 176.050 -14 R CA 59.160 -14 R CG 28.800 -14 R CD 44.170 -14 R N 118.710 -15 D H 7.670 -15 D HA 4.540 -15 D HB2 2.820 -15 D HB3 2.670 -15 D C 176.440 -15 D CA 53.590 -15 D CB 40.500 -15 D N 115.830 -16 G H 8.170 -16 G HA2 4.160 -16 G HA3 3.430 -16 G C 175.790 -16 G CA 45.340 -16 G N 108.100 -17 E H 7.970 -17 E HA 4.260 -17 E HB2 1.940 -17 E HG2 2.270 -17 E C 175.360 -17 E CA 56.090 -17 E CB 30.120 -17 E CG 36.240 -17 E N 122.110 -18 T H 8.630 -18 T HA 4.890 -18 T HB 3.970 -18 T HG2 1.060 -18 T C 174.110 -18 T CA 62.990 -18 T CB 68.810 -18 T CG2 21.720 -18 T N 118.880 -19 L H 10.020 -19 L HA 4.760 -19 L HB2 1.900 -19 L HB3 1.430 -19 L HG 1.700 -19 L HD1 0.830 -19 L C 175.360 -19 L CA 53.400 -19 L CB 42.650 -19 L CG 25.940 -19 L CD1 23.300 -19 L N 131.070 -20 T H 8.800 -20 T HA 4.890 -20 T HB 3.780 -20 T HG2 1.170 -20 T C 173.880 -20 T CA 63.950 -20 T CB 70.110 -20 T CG2 22.770 -20 T N 122.750 -21 T H 8.820 -21 T HA 4.710 -21 T HB 3.740 -21 T HG2 0.900 -21 T C 171.590 -21 T CA 60.120 -21 T CG2 20.130 -21 T N 122.280 -22 K H 7.970 -22 K HA 5.540 -22 K HB2 1.670 -22 K HB3 1.440 -22 K HE2 2.760 -22 K C 176.160 -22 K CA 53.980 -22 K CB 35.720 -22 K CG 24.620 -22 K CD 29.380 -22 K CE 42.320 -22 K N 118.120 -23 G H 8.810 -23 G HA2 4.580 -23 G HA3 3.200 -23 G C 170.710 -23 G CA 44.000 -23 G N 106.930 -24 K H 8.850 -24 K HA 4.620 -24 K HB2 1.590 -24 K HG2 1.380 -24 K HE2 2.950 -24 K C 175.930 -24 K CA 55.130 -24 K CG 24.620 -24 K CD 29.110 -24 K CE 42.170 -24 K N 121.700 -25 I H 8.300 -25 I HA 3.280 -25 I HB 1.700 -25 I HG12 1.520 -25 I HG2 0.900 -25 I HD1 0.710 -25 I C 177.330 -25 I CA 63.380 -25 I CB 36.740 -25 I CG1 28.850 -25 I CG2 17.230 -25 I CD1 12.470 -25 I N 122.280 -26 G H 8.840 -26 G HA2 4.490 -26 G HA3 3.560 -26 G C 173.920 -26 G CA 45.150 -26 G N 116.830 -27 D H 8.090 -27 D HA 4.840 -27 D HB2 2.900 -27 D HB3 2.820 -27 D C 176.160 -27 D CA 54.550 -27 D CB 41.150 -27 D N 122.110 -28 S H 9.680 -28 S HA 5.770 -28 S HB2 4.210 -28 S HB3 3.990 -28 S C 176.390 -28 S CA 57.240 -28 S CB 66.220 -28 S N 117.830 -29 L H 8.160 -29 L HA 4.210 -29 L HB2 2.330 -29 L HB3 1.470 -29 L HG 1.800 -29 L HD1 1.040 -29 L HD2 0.850 -29 L C 179.020 -29 L CA 58.000 -29 L CB 40.960 -29 L CG 26.470 -29 L CD1 24.360 -29 L N 118.470 -30 L H 7.260 -30 L HA 4.490 -30 L HB2 2.230 -30 L HB3 1.320 -30 L HG 1.850 -30 L HD1 0.780 -30 L HD2 0.660 -30 L C 176.400 -30 L CA 58.390 -30 L CB 42.690 -30 L CG 27.720 -30 L CD1 23.040 -30 L N 116.540 -31 D H 7.870 -31 D HA 4.310 -31 D HB2 2.760 -31 D HB3 2.490 -31 D C 177.990 -31 D CA 58.000 -31 D CB 40.050 -31 D N 120.520 -32 V H 7.750 -32 V HA 3.580 -32 V HB 2.280 -32 V HG1 1.180 -32 V HG2 0.850 -32 V C 178.110 -32 V CA 66.450 -32 V CB 31.990 -32 V CG1 23.300 -32 V CG2 24.090 -32 V N 116.950 -33 V H 7.420 -33 V HA 3.040 -33 V HB 2.110 -33 V HG1 0.180 -33 V HG2 0.560 -33 V C 177.760 -33 V CA 67.210 -33 V CB 31.850 -33 V CG1 23.570 -33 V CG2 20.920 -33 V N 120.760 -34 V H 8.460 -34 V HA 3.700 -34 V HB 2.130 -34 V HG1 0.900 -34 V HG2 1.090 -34 V C 180.850 -34 V CA 66.250 -34 V CB 32.500 -34 V CG1 22.250 -34 V CG2 21.190 -34 V N 118.120 -35 Q H 9.140 -35 Q HA 4.010 -35 Q HB2 2.010 -35 Q HG2 2.570 -35 Q HG3 2.460 -35 Q HE21 7.420 -35 Q HE22 6.970 -35 Q C 177.310 -35 Q CA 58.580 -35 Q CB 27.960 -35 Q CG 34.660 -35 Q N 118.470 -35 Q NE2 110.820 -36 N H 7.170 -36 N HA 4.770 -36 N HB2 2.700 -36 N HB3 2.510 -36 N HD21 7.630 -36 N HD22 6.950 -36 N C 172.850 -36 N CA 53.400 -36 N CB 39.200 -36 N N 112.080 -36 N ND2 113.050 -37 N H 7.830 -37 N HA 4.310 -37 N HB2 2.930 -37 N HB3 2.590 -37 N HD21 7.510 -37 N HD22 6.740 -37 N C 174.450 -37 N CA 54.170 -37 N CB 37.040 -37 N N 116.950 -37 N ND2 112.240 -38 L H 7.780 -38 L HB2 1.290 -38 L C 177.650 -38 L CA 55.510 -38 L CB 41.790 -38 L CG 26.740 -38 L CD1 25.680 -38 L CD2 22.510 -38 L N 115.310 -39 D H 8.550 -39 D HA 4.460 -39 D HB2 2.740 -39 D HB3 2.430 -39 D C 174.450 -39 D CA 53.590 -39 D CB 39.200 -39 D N 122.630 -40 I H 7.590 -40 I HA 4.120 -40 I HB 1.290 -40 I HG12 0.900 -40 I HG2 0.630 -40 I HD1 0.010 -40 I C 175.590 -40 I CA 60.120 -40 I CG1 25.940 -40 I CG2 19.080 -40 I CD1 13.260 -40 I N 123.570 -41 D H 8.530 -41 D HA 4.350 -41 D HB2 2.640 -41 D C 177.880 -41 D CA 56.850 -41 D CB 41.360 -42 G H 8.990 -42 G HA2 4.010 -42 G HA3 3.730 -43 F H 7.640 -43 F HA 4.060 -43 F HB2 3.010 -43 F HB3 2.010 -57 L H 9.390 -57 L HA 4.820 -57 L HB2 1.660 -57 L HG 0.900 -57 L C 173.540 -57 L CA 53.780 -57 L CB 49.140 -57 L CG 28.580 -57 L CD1 26.110 -57 L CD2 24.090 -57 L N 128.140 -58 I H 8.460 -58 I HA 4.460 -58 I HB 1.400 -58 I HG12 1.230 -58 I HG13 0.990 -58 I HG2 0.860 -58 I HD1 0.610 -58 I C 176.730 -58 I CA 61.460 -58 I CB 40.060 -58 I CG1 28.060 -58 I CG2 17.750 -58 I CD1 14.580 -58 I N 119.290 -59 F H 8.660 -59 F HA 4.510 -59 F HB2 3.150 -59 F HB3 3.120 -59 F C 175.480 -59 F CA 58.390 -59 F CB 42.660 -59 F N 127.670 -60 E H 9.180 -60 E HA 4.340 -60 E HB2 2.050 -60 E HB3 1.880 -60 E HG2 2.230 -60 E C 178.760 -60 E CA 56.850 -60 E CB 31.640 -60 E CG 38.090 -60 E N 119.180 -61 Q H 9.580 -61 Q HA 3.740 -61 Q HB2 2.220 -61 Q HB3 2.120 -61 Q HG2 2.470 -61 Q HG3 2.330 -61 Q HE21 7.970 -61 Q HE22 6.950 -61 Q C 176.370 -61 Q CA 60.310 -61 Q CB 29.040 -61 Q CG 32.550 -61 Q N 125.090 -61 Q NE2 112.440 -62 H H 8.420 -62 H HA 4.430 -62 H HB2 3.190 -62 H HB3 3.090 -62 H C 176.620 -62 H CA 58.960 -62 H CB 29.460 -62 H N 112.610 -63 I H 6.300 -63 I HA 3.810 -63 I HB 2.160 -63 I HG12 1.380 -63 I HG13 1.060 -63 I HG2 0.970 -63 I C 177.420 -63 I CA 59.920 -63 I CB 36.170 -63 I CG1 25.940 -63 I CG2 17.750 -63 I CD1 9.040 -63 I N 119.350 -64 F H 8.700 -64 F HA 3.510 -64 F HB2 3.090 -64 F HB3 2.860 -64 F C 177.190 -64 F CA 61.650 -64 F CB 40.280 -64 F N 120.050 -65 E H 7.970 -65 E HA 4.010 -65 E HB2 2.050 -65 E HG2 2.500 -65 E C 176.280 -65 E CA 58.000 -65 E CB 29.690 -65 E CG 35.980 -65 E N 113.020 -66 K H 7.430 -66 K HA 4.350 -66 K HB2 1.980 -66 K HB3 1.670 -66 K HG2 1.600 -66 K HG3 1.370 -66 K HD2 1.660 -66 K HE2 3.030 -66 K C 176.280 -66 K CA 54.940 -66 K CB 33.120 -66 K CG 24.890 -66 K CD 28.850 -66 K CE 42.320 -66 K N 116.710 -67 L H 6.760 -67 L HA 4.010 -67 L HB2 1.210 -67 L HG 1.710 -67 L HD1 0.420 -67 L HD2 0.010 -67 L C 177.080 -67 L CA 54.550 -67 L CB 41.150 -67 L CG 25.150 -67 L CD1 25.590 -67 L CD2 21.980 -67 L N 119.060 -68 E H 9.050 -68 E HA 3.890 -68 E HB2 1.960 -68 E HB3 1.840 -68 E HG2 2.340 -68 E HG3 2.260 -68 E C 175.710 -68 E CA 56.850 -68 E CB 29.690 -68 E CG 36.770 -68 E N 121.750 -69 A H 8.210 -69 A HA 3.890 -69 A HB 1.250 -69 A C 178.110 -69 A CA 52.830 -69 A CB 18.660 -69 A N 123.690 -70 I H 8.370 -70 I HA 3.910 -70 I HB 1.440 -70 I HG12 1.290 -70 I HG2 0.860 -70 I C 175.820 -70 I CA 62.990 -70 I CB 39.200 -70 I CG1 29.110 -70 I CG2 16.430 -70 I CD1 14.850 -70 I N 124.220 -71 T H 7.910 -71 T HA 4.460 -71 T HB 4.620 -71 T HG2 1.180 -71 T C 175.480 -71 T CA 60.880 -71 T CB 72.050 -71 T CG2 21.720 -71 T N 118.060 -72 D H 8.960 -72 D HA 4.240 -72 D HB2 2.740 -72 D HB3 2.700 -72 D C 177.530 -72 D CA 57.810 -72 D CB 39.850 -72 D N 122.280 -73 E H 8.950 -73 E HA 3.970 -73 E HB2 1.940 -73 E HG2 2.470 -73 E HG3 2.280 -73 E C 179.020 -73 E CA 60.690 -73 E CB 29.040 -73 E CG 37.570 -73 E N 117.180 -74 E H 7.520 -74 E HA 3.890 -74 E HB2 2.010 -74 E HG2 2.960 -74 E C 177.740 -74 E CA 59.350 -74 E CB 28.830 -74 E CG 36.240 -74 E N 119.290 -75 N H 8.560 -75 N HA 4.300 -75 N HB2 2.930 -75 N HB3 2.630 -75 N HD21 7.630 -75 N HD22 6.720 -75 N C 176.850 -75 N CA 57.240 -75 N CB 38.980 -75 N N 119.350 -75 N ND2 113.460 -76 D H 8.320 -76 D HA 4.230 -76 D HB2 2.670 -76 D HB3 2.510 -76 D C 178.330 -76 D CA 57.240 -76 D CB 40.400 -76 D N 117.120 -77 M H 7.060 -77 M HA 4.500 -77 M C 179.590 -77 M CA 55.700 -77 M CB 33.800 -77 M CG 33.090 -77 M CE 20.230 -77 M N 115.890 -78 L H 8.790 -78 L HA 3.780 -78 L HB2 1.750 -78 L HG 1.610 -78 L HD1 0.760 -78 L HD2 0.520 -78 L C 178.110 -78 L CA 57.810 -78 L CB 41.520 -78 L CG 26.740 -78 L CD1 25.150 -78 L CD2 23.570 -78 L N 123.340 -79 D H 7.850 -79 D HA 4.380 -79 D HB2 2.670 -79 D HB3 2.440 -79 D C 177.190 -79 D CA 56.850 -79 D CB 41.150 -79 D N 115.660 -80 L H 7.100 -80 L HA 4.330 -80 L HB2 1.760 -80 L HB3 1.630 -80 L HG 1.380 -80 L HD1 0.850 -80 L HD2 0.470 -80 L C 177.080 -80 L CA 53.980 -80 L CB 42.010 -80 L CG 26.740 -80 L CD1 25.680 -80 L CD2 22.510 -80 L N 116.420 -81 A H 7.850 -81 A HA 4.160 -81 A HB 1.210 -81 A C 176.640 -81 A CA 52.440 -81 A N 123.810 -82 Y H 8.250 -82 Y HA 4.430 -82 Y HB2 2.970 -82 Y HB3 2.820 -82 Y C 176.540 -82 Y CA 58.000 -82 Y CB 39.070 -82 Y N 122.220 -83 G H 8.340 -83 G HA2 4.050 -83 G HA3 3.580 -83 G C 174.540 -83 G CA 46.490 -83 G N 112.440 -84 L H 7.320 -84 L HA 3.810 -84 L HB2 1.520 -84 L HG 1.520 -84 L HD1 0.800 -84 L C 176.390 -84 L CA 56.910 -84 L CB 42.660 -84 L CG 26.470 -84 L CD1 24.620 -84 L CD2 24.090 -84 L N 118.300 -85 T H 8.770 -85 T HA 4.300 -85 T HB 4.850 -85 T HG2 1.180 -85 T C 174.450 -85 T CA 60.120 -85 T CB 73.700 -85 T CG2 21.980 -85 T N 116.480 -86 D H 8.560 -86 D HA 4.390 -86 D HB2 2.670 -86 D HB3 2.630 -86 D C 175.590 -86 D CA 54.740 -86 D CB 39.510 -86 D N 117.530 -87 R H 8.070 -87 R HA 2.870 -87 R HB2 2.050 -87 R HB3 1.950 -87 R HG2 1.180 -87 R HG3 0.800 -87 R HD2 3.140 -87 R HD3 3.040 -87 R C 174.980 -87 R CA 54.900 -87 R CB 30.240 -87 R CG 27.790 -87 R CD 43.380 -87 R N 119.360 -88 S H 6.880 -88 S HA 5.380 -88 S HB2 3.850 -88 S HB3 3.780 -89 R H 9.170 -89 R HA 4.840 -89 R HB2 2.020 -89 R HB3 1.680 -94 I C 176.390 -94 I CA 57.790 -94 I CB 36.610 -94 I CG1 25.680 -94 I CG2 18.020 -94 I CD1 9.040 -95 C H 7.970 -95 C HA 4.610 -95 C HB2 1.980 -95 C HB3 1.060 -95 C C 174.630 -95 C CA 53.590 -95 C N 124.330 -96 L H 9.030 -96 L HA 4.620 -96 L HB2 1.980 -96 L HB3 1.060 -96 L HG 1.770 -96 L HD1 0.720 -96 L HD2 0.660 -96 L C 178.280 -96 L CA 56.090 -96 L CB 42.170 -96 L CG 27.000 -96 L CD1 24.890 -96 L N 121.340 -97 T H 7.720 -97 T HA 4.650 -97 T HB 4.540 -97 T HG2 1.160 -97 T C 174.790 -97 T CA 59.160 -97 T CB 71.620 -97 T CG2 21.720 -97 T N 113.260 -98 K H 9.040 -98 K HA 3.810 -98 K HB2 1.880 -98 K HG2 1.470 -98 K HG3 1.370 -98 K HD2 1.640 -98 K HE2 2.950 -98 K C 178.110 -98 K CA 59.480 -98 K CB 31.850 -98 K CG 25.150 -98 K CD 29.110 -98 K CE 42.060 -98 K N 120.350 -99 A H 7.860 -99 A HA 4.120 -99 A HB 1.330 -99 A C 177.650 -99 A CA 53.780 -99 A CB 18.490 -99 A N 119.700 -100 M H 7.620 -100 M HA 4.010 -100 M HB2 2.440 -100 M HB3 1.990 -100 M C 173.880 -100 M CA 56.660 -100 M CB 32.070 -100 M CG 34.130 -100 M N 115.370 -101 D H 7.270 -101 D HA 4.390 -101 D HB2 2.660 -101 D HB3 2.470 -101 D C 177.530 -101 D CA 56.850 -101 D CB 40.940 -101 D N 118.060 -102 N H 10.040 -102 N HA 3.810 -102 N HB2 3.160 -102 N HB3 2.970 -102 N HD21 7.610 -102 N HD22 6.850 -102 N C 173.990 -102 N CA 55.890 -102 N CB 37.900 -102 N N 122.750 -102 N ND2 114.480 -103 M H 8.430 -103 M HA 4.620 -103 M HB2 2.170 -103 M HG2 2.950 -103 M HE 2.010 -103 M C 172.850 -103 M CA 56.660 -103 M CB 31.420 -103 M CG 33.080 -103 M CE 21.000 -103 M N 117.890 -104 T H 8.570 -104 T HA 5.350 -104 T HB 3.660 -104 T HG2 0.980 -104 T C 175.480 -104 T CA 61.840 -104 T CB 70.320 -104 T CG2 21.720 -104 T N 116.480 -105 V H 9.110 -105 V HA 4.500 -105 V HB 1.250 -105 V HG1 0.040 -105 V C 172.960 -105 V CA 58.390 -105 V CB 34.230 -105 V CG1 23.300 -105 V CG2 19.600 -105 V N 122.520 -106 R H 8.440 -106 R HA 4.810 -106 R HB2 1.630 -106 R HB3 1.450 -106 R HG2 1.290 -106 R HD2 2.990 -106 R C 174.450 -106 R CA 54.550 -106 R CB 33.580 -106 R CG 28.080 -106 R CD 43.640 -107 V H 8.350 -107 V HA 4.450 -107 V HB 2.230 -107 V HG1 1.180 -107 V HG2 0.900 -107 V C 177.540 -107 V CA 59.920 -107 V CB 32.190 -107 V N 124.390 -108 P HA 4.240 -108 P HB2 1.980 -108 P HB3 1.900 -108 P HD2 3.650 -108 P C 175.670 -108 P CA 62.800 -108 P CB 32.280 -108 P CG 26.740 -108 P CD 51.300 -109 D H 8.470 -109 D HA 4.390 -109 D HB2 2.740 -109 D HB3 2.670 -109 D C 175.130 -109 D CA 54.940 -109 D CB 41.360 -109 D N 119.820 -110 A H 8.160 -110 A HA 4.300 -110 A HB 1.170 -110 A C 176.730 -110 A CA 51.670 -110 A CB 19.970 -110 A N 122.070 -111 V H 7.850 -111 V HA 3.850 -111 V HB 1.820 -111 V HG1 0.780 -111 V C 174.790 -111 V CA 62.030 -111 V CB 32.710 -111 V CG1 20.660 -111 V CG2 20.400 -111 V N 117.900 -112 S H 8.120 -112 S HA 4.140 -112 S HB2 3.830 -112 S HB3 3.790 -112 S CA 58.000 -112 S CB 63.840 -112 S N 118.470 -113 D H 8.200 -113 D HA 4.180 -113 D HB2 2.970 -113 D HB3 2.810 -113 D CA 54.110 -113 D CB 41.150 -113 D N 122.980 -114 A H 8.230 -114 A HA 4.260 -114 A HB 1.340 -114 A CA 52.600 -114 A CB 19.100 -114 A N 124.630 -115 R H 8.280 -115 R HA 4.260 -115 R HB2 1.800 -115 R HB3 1.640 -115 R CA 56.270 -115 R CB 30.560 -115 R CG 27.000 -115 R CD 43.380 -115 R N 119.760 -116 E H 8.370 -116 E HA 4.260 -116 E HB2 2.030 -116 E HB3 1.920 -116 E HG2 2.230 -116 E CA 56.490 -116 E CB 30.120 -116 E CG 36.240 -116 E N 121.640 -117 S H 8.280 -117 S HA 4.800 -117 S HB2 3.790 -117 S CA 58.220 -117 S CB 63.620 -117 S N 116.480 -118 I H 8.050 -118 I HA 4.180 -118 I HB 1.880 -118 I HG12 0.900 -118 I CA 61.240 -118 I CB 38.770 -118 I CG1 27.260 -118 I CG2 17.490 -118 I CD1 13.260 -119 D H 8.350 -119 D HA 4.610 -119 D HB2 2.740 -119 D HB3 2.580 -119 D CA 54.330 -119 D N 123.630 -120 M CA 55.790 -120 M CB 32.280 -120 M CG 28.850 -120 M CE 20.130 -121 G H 8.490 -121 G HA2 4.500 -121 G C 173.930 -121 G CA 45.730 -121 G N 109.150 -122 M H 8.110 -122 M HA 4.240 -122 M HB2 2.010 -122 M HB3 1.860 -122 M HG2 2.180 -122 M CG 32.020 -122 M CE 20.350 -123 N H 8.030 - -S2 -18 0.846569222317 T -22 0.918494619433 K -32 0.917126947182 V -39 0.674982889194 D -85 0.80646108418 T -87 0.898728584414 R -103 0.827377894836 M - -pH -7.40 diff --git a/train_model/shifts/R075_bmr1634.tab b/train_model/shifts/R075_bmr1634.tab deleted file mode 100644 index 15001fb..0000000 --- a/train_model/shifts/R075_bmr1634.tab +++ /dev/null @@ -1,904 +0,0 @@ -DATA SEQUENCE ADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGFISAAELRHVMTNLGEKLTDEEVDEMIREANIDGDGQVNYEEFVTMMTSK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 A CA 51.910 -1 A HA 4.110 -1 A C 173.630 -2 D CA 54.810 -2 D HA 4.680 -2 D C 175.530 -2 D N 120.090 -3 Q H 8.370 -3 Q CA 55.710 -3 Q HA 4.410 -3 Q C 175.630 -3 Q N 119.590 -4 L H 8.230 -4 L CA 54.610 -4 L HA 4.720 -4 L C 177.730 -4 L N 123.090 -5 T H 8.750 -5 T CA 60.610 -5 T HA 4.530 -5 T C 175.230 -5 T N 112.690 -6 E H 8.990 -6 E CA 60.110 -6 E HA 4.030 -6 E C 179.530 -6 E N 119.890 -7 E H 8.230 -7 E CA 59.910 -7 E HA 4.150 -7 E C 178.430 -7 E N 119.290 -8 Q H 7.740 -8 Q CA 58.810 -8 Q HA 4.090 -8 Q C 179.530 -8 Q N 118.290 -9 I H 8.520 -9 I CA 66.310 -9 I HA 3.920 -9 I C 177.630 -9 I N 119.390 -10 A H 8.050 -10 A CA 55.510 -10 A HA 4.160 -10 A C 180.730 -10 A N 121.290 -11 E H 7.900 -11 E CA 59.910 -11 E HA 4.010 -11 E C 179.330 -11 E N 117.890 -12 F H 8.300 -12 F CA 62.810 -12 F HA 4.660 -12 F C 178.830 -12 F N 116.590 -13 K H 9.200 -13 K CA 59.810 -13 K HA 3.830 -13 K C 179.530 -13 K N 122.190 -14 E H 8.520 -14 E CA 59.610 -14 E HA 4.120 -14 E C 180.030 -14 E N 119.390 -15 A H 8.200 -15 A CA 55.610 -15 A HA 4.200 -15 A C 179.230 -15 A N 122.590 -16 F H 8.880 -16 F CA 61.910 -16 F HA 3.450 -16 F C 178.030 -16 F N 118.490 -17 S H 8.040 -17 S CA 61.710 -17 S HA 4.200 -17 S C 174.330 -17 S N 113.790 -18 L H 7.480 -18 L CA 56.910 -18 L HA 4.120 -18 L C 177.530 -18 L N 119.390 -19 F H 7.290 -19 F CA 59.110 -19 F HA 4.200 -19 F C 176.030 -19 F N 114.290 -20 D H 7.660 -20 D CA 52.010 -20 D HA 4.550 -20 D C 176.730 -20 D N 116.190 -21 K H 7.570 -21 K CA 58.010 -21 K HA 4.010 -21 K C 178.330 -21 K N 122.590 -22 D H 8.120 -22 D CA 52.810 -22 D HA 4.620 -22 D C 177.730 -22 D N 113.590 -23 G H 7.710 -23 G CA 47.210 -23 G HA2 3.940 -23 G C 175.330 -23 G HA3 3.810 -23 G N 108.990 -24 D H 8.520 -24 D CA 53.610 -24 D HA 4.550 -24 D C 177.330 -24 D N 120.790 -25 G H 10.630 -25 G CA 45.210 -25 G HA2 4.430 -25 G C 173.730 -25 G HA3 3.760 -25 G N 112.490 -26 T H 8.210 -26 T CA 59.410 -26 T HA 5.470 -26 T C 173.230 -26 T N 111.290 -27 I H 10.000 -27 I CA 61.010 -27 I HA 4.790 -27 I C 176.230 -27 I N 126.190 -28 T H 8.460 -28 T CA 59.310 -28 T HA 4.890 -28 T C 176.630 -28 T N 115.890 -29 T H 9.110 -29 T CA 66.310 -29 T HA 3.730 -29 T C 177.030 -29 T N 112.090 -30 K H 7.570 -30 K CA 59.110 -30 K HA 4.130 -30 K C 179.830 -30 K N 120.190 -31 E H 7.670 -31 E CA 59.410 -31 E HA 4.000 -31 E C 178.730 -31 E N 121.490 -32 L H 8.720 -32 L CA 58.110 -32 L HA 4.080 -32 L C 178.930 -32 L N 119.990 -33 G H 8.730 -33 G CA 48.510 -33 G HA2 3.940 -33 G C 174.930 -33 G HA3 3.500 -33 G N 105.290 -34 T H 7.900 -34 T CA 67.010 -34 T HA 3.970 -34 T C 177.030 -34 T N 117.490 -35 V H 7.620 -35 V CA 66.810 -35 V HA 3.590 -35 V C 177.930 -35 V N 122.090 -36 M H 8.520 -36 M CA 58.510 -36 M HA 4.100 -36 M C 179.130 -36 M N 116.190 -37 R H 8.600 -37 R CA 58.910 -37 R HA 4.830 -37 R C 181.430 -37 R N 117.990 -38 S H 8.050 -38 S CA 61.910 -38 S HA 4.320 -38 S C 174.930 -38 S N 118.990 -39 L H 7.370 -39 L CA 54.210 -39 L HA 4.390 -39 L C 177.530 -39 L N 118.390 -40 G H 7.850 -40 G CA 45.610 -40 G HA2 4.320 -40 G C 174.530 -40 G HA3 3.840 -40 G N 106.690 -41 Q H 7.990 -41 Q CA 54.210 -41 Q HA 4.500 -41 Q C 174.230 -41 Q N 118.090 -42 N H 8.690 -42 N CA 51.510 -42 N HA 5.210 -42 N C 171.930 -42 N N 115.790 -43 P CA 62.410 -43 P HA 4.850 -43 P C 177.630 -43 P N 135.990 -44 T H 8.860 -44 T CA 60.510 -44 T HA 4.470 -44 T C 175.230 -44 T N 112.690 -45 E H 8.790 -45 E CA 60.010 -45 E HA 4.010 -45 E C 178.830 -45 E N 119.890 -46 A H 8.230 -46 A CA 55.010 -46 A HA 4.130 -46 A C 180.230 -46 A N 120.490 -47 E H 7.680 -47 E CA 59.110 -47 E HA 4.100 -47 E C 179.730 -47 E N 118.190 -48 L H 8.220 -48 L CA 57.810 -48 L HA 4.240 -48 L C 178.630 -48 L N 119.290 -49 Q H 8.060 -49 Q CA 58.510 -49 Q HA 3.850 -49 Q C 178.230 -49 Q N 117.390 -50 D H 7.970 -50 D CA 57.610 -50 D HA 4.490 -50 D C 178.830 -50 D N 119.890 -51 M H 8.090 -51 M CA 60.010 -51 M HA 4.050 -51 M C 177.330 -51 M N 118.890 -52 I H 7.550 -52 I CA 63.710 -52 I HA 3.620 -52 I C 178.130 -52 I N 115.690 -53 N H 8.720 -53 N CA 56.010 -53 N HA 4.430 -53 N C 177.530 -53 N N 116.590 -54 E H 7.580 -54 E CA 58.210 -54 E HA 4.150 -54 E C 177.130 -54 E N 115.690 -55 V H 7.150 -55 V CA 61.410 -55 V HA 4.220 -55 V C 175.530 -55 V N 111.890 -56 D H 7.860 -56 D CA 53.610 -56 D HA 4.530 -56 D C 176.030 -56 D N 121.090 -57 A H 8.090 -57 A CA 54.310 -57 A HA 4.260 -57 A C 178.830 -57 A N 130.690 -58 D H 8.260 -58 D CA 52.710 -58 D HA 4.670 -58 D C 177.930 -58 D N 113.590 -59 G H 7.610 -59 G CA 47.310 -59 G HA2 3.980 -59 G C 175.230 -59 G HA3 3.830 -59 G N 108.190 -60 N H 8.210 -60 N CA 52.610 -60 N HA 4.650 -60 N C 176.830 -60 N N 118.490 -61 G H 10.600 -61 G CA 45.410 -61 G HA2 4.310 -61 G C 173.230 -61 G HA3 3.540 -61 G N 112.890 -62 T H 7.650 -62 T CA 59.310 -62 T HA 4.800 -62 T C 173.330 -62 T N 107.690 -63 I H 8.760 -63 I CA 59.010 -63 I HA 5.280 -63 I C 175.630 -63 I N 123.290 -64 D H 9.120 -64 D CA 52.110 -64 D HA 5.510 -64 D C 176.030 -64 D N 128.490 -65 F H 8.930 -65 F CA 63.010 -65 F HA 3.880 -65 F C 173.730 -65 F N 117.890 -66 P CA 66.910 -66 P HA 3.850 -66 P C 179.730 -66 P N 137.190 -67 E H 8.320 -67 E CA 59.010 -67 E HA 3.950 -67 E C 179.030 -67 E N 117.690 -68 F H 8.590 -68 F CA 61.310 -68 F HA 3.930 -68 F C 176.130 -68 F N 123.690 -69 L H 8.750 -69 L CA 57.610 -69 L HA 3.220 -69 L C 178.930 -69 L N 119.390 -70 T H 7.930 -70 T CA 66.610 -70 T HA 3.660 -70 T C 176.330 -70 T N 114.590 -71 M H 7.430 -71 M CA 59.010 -71 M HA 3.790 -71 M C 177.930 -71 M N 119.990 -72 M H 7.510 -72 M CA 54.310 -72 M HA 4.360 -72 M C 177.030 -72 M N 114.290 -73 A H 7.930 -73 A CA 52.210 -73 A HA 4.300 -73 A C 178.030 -73 A N 120.990 -74 R H 7.060 -74 R CA 56.610 -74 R HA 4.150 -74 R C 176.130 -74 R N 118.190 -75 K H 8.500 -75 K CA 56.110 -75 K HA 4.360 -75 K C 176.630 -75 K N 123.690 -76 M H 8.640 -76 M CA 54.910 -76 M HA 4.540 -76 M C 176.130 -76 M N 123.390 -77 K H 8.640 -77 K CA 57.610 -77 K HA 4.230 -77 K C 177.030 -77 K N 121.590 -78 D H 8.590 -78 D CA 55.810 -78 D HA 4.540 -78 D C 176.330 -78 D N 119.790 -79 T H 7.770 -79 T CA 62.810 -79 T HA 4.410 -79 T C 174.330 -79 T N 112.290 -80 D H 8.210 -80 D CA 54.510 -80 D HA 4.760 -80 D C 177.330 -80 D N 123.490 -81 S H 8.550 -81 S CA 61.510 -81 S HA 4.350 -81 S C 176.230 -81 S N 116.890 -82 E H 8.370 -82 E CA 59.510 -82 E HA 4.140 -82 E C 178.530 -82 E N 121.190 -83 E H 8.100 -83 E CA 59.310 -83 E HA 4.230 -83 E C 178.130 -83 E N 117.590 -84 E H 7.990 -84 E CA 59.210 -84 E HA 4.120 -84 E C 179.830 -84 E N 119.390 -85 I H 8.160 -85 I CA 66.410 -85 I HA 4.220 -85 I C 178.230 -85 I N 121.290 -86 R H 8.440 -86 R CA 60.310 -86 R HA 4.190 -86 R C 179.130 -86 R N 122.190 -87 E H 8.640 -87 E CA 59.210 -87 E HA 4.100 -87 E C 179.630 -87 E N 117.790 -88 A H 8.070 -88 A CA 55.610 -88 A HA 4.230 -88 A C 179.130 -88 A N 120.790 -89 F H 8.950 -89 F CA 62.510 -89 F HA 3.380 -89 F C 176.730 -89 F N 119.790 -90 R H 7.990 -90 R CA 58.710 -90 R HA 3.970 -90 R C 177.030 -90 R N 114.790 -91 V H 7.320 -91 V CA 65.610 -91 V HA 3.630 -91 V C 176.930 -91 V N 117.290 -92 F H 7.120 -92 F CA 60.910 -92 F HA 4.200 -92 F C 176.430 -92 F N 114.490 -93 D H 8.010 -93 D CA 51.810 -93 D HA 4.610 -93 D C 177.030 -93 D N 115.490 -94 K H 7.480 -94 K CA 59.210 -94 K HA 3.940 -94 K C 178.330 -94 K N 124.690 -95 D H 8.380 -95 D CA 53.110 -95 D HA 4.580 -95 D C 177.730 -95 D N 113.690 -96 G H 7.880 -96 G CA 47.210 -96 G HA2 3.910 -96 G C 175.130 -96 G HA3 3.910 -96 G N 108.990 -97 N H 8.430 -97 N CA 52.610 -97 N HA 4.670 -97 N C 175.930 -97 N N 119.390 -98 G H 10.710 -98 G CA 44.810 -98 G HA2 4.090 -98 G C 172.630 -98 G HA3 3.460 -98 G N 112.190 -99 F H 7.740 -99 F CA 55.810 -99 F HA 5.170 -99 F C 174.830 -99 F N 115.790 -100 I H 10.280 -100 I CA 61.310 -100 I HA 4.750 -100 I C 175.630 -100 I N 126.890 -101 S H 9.020 -101 S CA 55.710 -101 S HA 5.000 -101 S C 175.430 -101 S N 123.490 -102 A H 9.320 -102 A CA 55.910 -102 A HA 3.950 -102 A C 179.130 -102 A N 122.690 -103 A H 8.280 -103 A CA 55.110 -103 A HA 4.080 -103 A C 181.430 -103 A N 117.790 -104 E H 7.920 -104 E CA 59.310 -104 E HA 4.050 -104 E C 179.530 -104 E N 119.890 -105 L H 8.560 -105 L CA 58.210 -105 L HA 4.200 -105 L C 178.130 -105 L N 120.690 -106 R H 8.710 -106 R CA 60.010 -106 R HA 3.760 -106 R C 178.630 -106 R N 116.790 -107 H H 8.120 -107 H CA 60.210 -107 H HA 4.280 -107 H C 177.130 -107 H N 119.990 -108 V H 7.980 -108 V CA 66.710 -108 V HA 3.570 -108 V C 177.930 -108 V N 117.990 -109 M H 8.170 -109 M CA 59.510 -109 M HA 4.040 -109 M C 179.130 -109 M N 115.490 -110 T H 8.440 -110 T CA 66.410 -110 T HA 4.120 -110 T C 178.430 -110 T N 114.290 -111 N H 7.960 -111 N CA 55.910 -111 N HA 4.390 -111 N C 176.830 -111 N N 123.090 -112 L H 7.780 -112 L CA 56.010 -112 L HA 4.100 -112 L C 176.630 -112 L N 118.190 -113 G H 7.520 -113 G CA 44.910 -113 G HA2 4.330 -113 G C 175.030 -113 G HA3 3.650 -113 G N 103.290 -114 E H 8.080 -114 E CA 55.910 -114 E HA 4.410 -114 E C 175.330 -114 E N 121.090 -115 K H 8.470 -115 K CA 55.410 -115 K HA 4.430 -115 K C 175.330 -115 K N 124.290 -116 L H 8.120 -116 L CA 54.110 -116 L HA 4.860 -116 L C 177.130 -116 L N 124.790 -117 T H 8.710 -117 T CA 60.410 -117 T HA 4.530 -117 T C 175.430 -117 T N 112.390 -118 D H 8.870 -118 D CA 58.110 -118 D HA 4.270 -118 D C 178.630 -118 D N 120.690 -119 E H 8.740 -119 E CA 59.910 -119 E HA 4.130 -119 E C 179.030 -119 E N 118.890 -120 E H 7.670 -120 E CA 59.110 -120 E HA 4.010 -120 E C 179.630 -120 E N 119.790 -121 V H 7.860 -121 V CA 66.910 -121 V HA 3.470 -121 V C 177.430 -121 V N 120.490 -122 D H 8.020 -122 D CA 57.710 -122 D HA 4.380 -122 D C 179.030 -122 D N 119.390 -123 E H 8.070 -123 E CA 59.310 -123 E HA 4.010 -123 E C 178.730 -123 E N 118.790 -124 M H 7.710 -124 M CA 59.910 -124 M HA 4.320 -124 M C 180.130 -124 M N 118.990 -125 I H 8.180 -125 I CA 63.410 -125 I HA 3.890 -125 I C 177.530 -125 I N 120.290 -126 R H 8.420 -126 R CA 59.810 -126 R HA 4.110 -126 R C 179.030 -126 R N 117.490 -127 E H 8.040 -127 E CA 58.810 -127 E HA 4.040 -127 E C 177.030 -127 E N 116.390 -128 A H 7.200 -128 A CA 51.410 -128 A HA 4.380 -128 A C 177.430 -128 A N 116.990 -129 N H 7.980 -129 N CA 54.510 -129 N HA 4.530 -129 N C 175.630 -129 N N 117.790 -130 I H 8.270 -130 I CA 63.710 -130 I HA 3.910 -130 I C 177.830 -130 I N 127.690 -131 D H 8.410 -131 D CA 53.910 -131 D HA 4.530 -131 D C 178.330 -131 D N 116.290 -132 G H 7.650 -132 G CA 47.310 -132 G HA2 4.010 -132 G C 175.330 -132 G HA3 3.840 -132 G N 108.190 -133 D H 8.400 -133 D CA 53.610 -133 D HA 4.490 -133 D C 177.730 -133 D N 120.490 -134 G H 10.290 -134 G CA 45.710 -134 G HA2 4.090 -134 G C 172.730 -134 G HA3 3.460 -134 G N 112.190 -135 Q H 8.000 -135 Q CA 53.310 -135 Q HA 4.970 -135 Q C 175.030 -135 Q N 114.590 -136 V H 9.160 -136 V CA 61.710 -136 V HA 5.240 -136 V C 175.930 -136 V N 124.990 -137 N H 9.660 -137 N CA 50.910 -137 N HA 5.380 -137 N C 174.730 -137 N N 128.990 -138 Y H 8.290 -138 Y CA 62.310 -138 Y HA 3.290 -138 Y C 176.230 -138 Y N 117.990 -139 E H 8.070 -139 E CA 60.110 -139 E HA 3.640 -139 E C 180.430 -139 E N 118.490 -140 E H 8.880 -140 E CA 58.810 -140 E HA 3.830 -140 E C 179.130 -140 E N 120.490 -141 F H 8.460 -141 F CA 61.710 -141 F HA 3.530 -141 F C 176.330 -141 F N 123.390 -142 V H 8.780 -142 V CA 67.010 -142 V HA 3.030 -142 V C 179.330 -142 V N 118.990 -143 T H 8.030 -143 T CA 67.010 -143 T HA 3.650 -143 T C 175.830 -143 T N 117.890 -144 M H 7.380 -144 M CA 57.210 -144 M HA 4.150 -144 M C 177.430 -144 M N 118.890 -145 M H 7.500 -145 M CA 55.410 -145 M HA 3.910 -145 M C 177.330 -145 M N 112.390 -146 T H 7.550 -146 T CA 61.610 -146 T HA 4.390 -146 T C 174.630 -146 T N 107.490 -147 S H 7.560 -147 S CA 58.710 -147 S HA 4.470 -147 S C 173.630 -147 S N 117.990 -148 K H 8.090 -148 K CA 57.910 -148 K HA 4.150 -148 K C 181.430 -148 K N 128.090 - -S2 -1 0.464250481111 A -2 0.500760674795 D -3 0.550068770757 Q -4 0.653447320207 L -5 0.743933159916 T -6 0.863960095511 E -7 0.891624139264 E -8 0.900676916689 Q -9 0.899947326597 I -10 0.90392948935 A -11 0.90782398025 E -12 0.910965394571 F -13 0.906936086079 K -14 0.906851636861 E -15 0.897700782526 A -16 0.8896112103 F -17 0.849898550243 S -18 0.821976401498 L -19 0.803508975156 F -20 0.806006103122 D -21 0.799204520833 K -22 0.782444421654 D -23 0.774089889075 G -24 0.794345924738 D -25 0.827464210026 G -26 0.862892595879 T -27 0.876926244084 I -28 0.889294515738 T -29 0.899018368967 T -30 0.897266807465 K -31 0.886119922343 E -32 0.877457449392 L -33 0.88211229007 G -34 0.897841434775 T -35 0.909046214758 V -36 0.909647256497 M -37 0.893601827694 R -38 0.836913624697 S -39 0.787348162542 L -40 0.744471799165 G -41 0.748171577109 Q -42 0.743435756636 N -43 0.776401540047 P -44 0.804114447098 T -45 0.862007179378 E -46 0.874060332606 A -47 0.879948926295 E -48 0.875839133974 L -49 0.887053013403 Q -50 0.896928337971 D -51 0.899749375676 M -52 0.894154114186 I -53 0.878354498264 N -54 0.849557514239 E -55 0.812541098556 V -56 0.7786016812 D -57 0.759893280664 A -58 0.737410077738 D -59 0.74026828671 G -60 0.762170732165 N -61 0.818967128496 G -62 0.864577576069 T -63 0.895905510848 I -64 0.908987819056 D -65 0.917826936021 F -66 0.912153367836 P -67 0.907367207762 E -68 0.903058876922 F -69 0.908634287972 L -70 0.904731407663 T -71 0.877352614793 M -72 0.801455419004 M -73 0.674484838136 A -74 0.575504161232 R -75 0.503541197999 K -76 0.541280601823 M -77 0.594257610622 K -78 0.696779379913 D -79 0.711968166184 T -80 0.762178655447 D -81 0.80045849785 S -82 0.857153022662 E -83 0.876719484835 E -84 0.888572604479 E -85 0.891665513053 I -86 0.892634882278 R -87 0.897946865299 E -88 0.897991234355 A -89 0.902000375216 F -90 0.89404573041 R -91 0.88634764396 V -92 0.876470628735 F -93 0.85908847757 D -94 0.836165851332 K -95 0.770106541615 D -96 0.740233555914 G -97 0.740637585504 N -98 0.798955225376 G -99 0.849770891663 F -100 0.877716878971 I -101 0.889577907318 S -102 0.894125860928 A -103 0.890048610297 A -104 0.886587132994 E -105 0.887000253042 L -106 0.900968381677 R -107 0.913189230145 H -108 0.920681685953 V -109 0.917993145376 M -110 0.899507993408 T -111 0.863648308591 N -112 0.800768853939 L -113 0.748745117328 G -114 0.705410644193 E -115 0.708055780383 K -116 0.751863551602 L -117 0.822426498425 T -118 0.887176735877 D -119 0.904170036314 E -120 0.915234842542 E -121 0.914501603076 V -122 0.917916187306 D -123 0.904160126133 E -124 0.894921974182 M -125 0.87923884915 I -126 0.87593796195 R -127 0.845316785781 E -128 0.815981405533 A -129 0.797513791021 N -130 0.805364267505 I -131 0.810673749562 D -132 0.801998200216 G -133 0.807244842869 D -134 0.829356778539 G -135 0.866500391471 Q -136 0.88918317553 V -137 0.908889457734 N -138 0.920704029156 Y -139 0.927229523416 E -140 0.928505190752 E -141 0.928647766988 F -142 0.924610752738 V -143 0.907936448849 T -144 0.865690616415 M -145 0.806733372927 M -146 0.759025409859 T -147 0.721976999803 S -148 0.712019352094 K - -pH -6.80 diff --git a/train_model/shifts/R076_bmr4974.tab b/train_model/shifts/R076_bmr4974.tab deleted file mode 100644 index f6027ef..0000000 --- a/train_model/shifts/R076_bmr4974.tab +++ /dev/null @@ -1,739 +0,0 @@ -DATA SEQUENCE LKTEWPELVGKSVEEAKKVILQDKPEAQIIVLPVGTIVTMEYRIDRVRLFVDKLDNIAQVRVG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -20 L CA 54.870 -20 L HA 4.180 -20 L CB 33.070 -20 L HB2 2.190 -20 L CG 30.450 -20 L HG 2.590 -20 L C 171.670 -21 K N 126.480 -21 K H 8.800 -21 K CA 56.450 -21 K HA 4.270 -21 K CB 33.820 -21 K HB3 1.470 -21 K HB2 1.560 -21 K CG 25.020 -21 K HG3 0.690 -21 K HG2 1.000 -21 K CD 29.750 -21 K HD3 1.390 -21 K HD2 1.490 -21 K CE 41.830 -21 K HE3 2.380 -21 K HE2 2.520 -21 K HZ 7.750 -21 K C 175.440 -22 T N 111.620 -22 T H 8.470 -22 T CA 60.850 -22 T HA 4.330 -22 T CB 70.380 -22 T HB 4.560 -22 T CG2 21.700 -22 T HG2 1.120 -22 T C 173.160 -23 E N 115.960 -23 E H 6.720 -23 E CA 54.990 -23 E HA 5.350 -23 E CB 32.920 -23 E HB3 1.810 -23 E HB2 2.130 -23 E CG 34.450 -23 E HG3 2.250 -23 E HG2 2.250 -23 E C 174.940 -24 W N 118.000 -24 W H 8.280 -24 W CA 56.390 -24 W HA 5.170 -24 W CB 32.010 -24 W HB3 2.920 -24 W HB2 3.080 -24 W HD1 7.130 -24 W NE1 131.980 -24 W HE1 11.500 -24 W HZ2 7.180 -24 W HH2 7.600 -24 W HZ3 7.870 -24 W HE3 7.320 -24 W C 174.490 -25 P HA 4.350 -25 P HB2 2.350 -25 P HG2 2.120 -25 P HD3 3.280 -25 P HD2 3.890 -26 E N 119.400 -26 E H 10.730 -26 E CA 57.700 -26 E HA 4.410 -26 E CB 27.870 -26 E HB3 2.160 -26 E HB2 2.160 -26 E CG 35.090 -26 E HG3 2.560 -26 E HG2 2.560 -26 E C 176.990 -27 L N 118.090 -27 L H 7.890 -27 L CA 54.260 -27 L HA 4.420 -27 L CB 42.420 -27 L HB3 1.580 -27 L HB2 1.940 -27 L CG 27.290 -27 L HG 1.550 -27 L CD1 25.760 -27 L HD1 0.830 -27 L CD2 22.320 -27 L HD2 0.830 -27 L C 177.130 -28 V N 118.720 -28 V H 7.160 -28 V CA 66.240 -28 V HA 3.310 -28 V CB 30.740 -28 V HB 2.020 -28 V CG2 21.020 -28 V HG2 0.890 -28 V CG1 23.710 -28 V HG1 1.010 -28 V C 177.270 -29 G N 115.680 -29 G H 9.120 -29 G CA 44.920 -29 G HA3 3.680 -29 G HA2 4.400 -29 G C 173.970 -30 K N 118.250 -30 K H 7.810 -30 K CA 54.010 -30 K HA 4.580 -30 K CB 32.600 -30 K HB3 1.920 -30 K HB2 2.080 -30 K CG 25.710 -30 K HG3 1.360 -30 K HG2 1.460 -30 K CD 28.380 -30 K HD3 1.640 -30 K HD2 1.640 -30 K CE 42.550 -30 K HE3 3.040 -30 K HE2 3.040 -30 K C 175.370 -31 S N 114.830 -31 S H 8.560 -31 S CA 57.980 -31 S HA 4.980 -31 S CB 65.200 -31 S HB3 4.100 -31 S HB2 4.460 -31 S C 176.200 -32 V N 120.670 -32 V H 8.360 -32 V CA 66.280 -32 V HA 3.610 -32 V CB 31.650 -32 V HB 2.030 -32 V CG2 21.030 -32 V HG2 0.940 -32 V CG1 24.250 -32 V HG1 0.940 -32 V C 176.900 -33 E N 117.990 -33 E H 8.310 -33 E CA 59.630 -33 E HA 3.950 -33 E CB 28.680 -33 E HB3 2.030 -33 E HB2 2.030 -33 E CG 35.760 -33 E HG3 2.380 -33 E HG2 2.380 -33 E C 179.540 -34 E N 119.740 -34 E H 7.670 -34 E CA 58.710 -34 E HA 4.020 -34 E CB 29.420 -34 E HB3 2.020 -34 E HB2 2.200 -34 E CG 35.590 -34 E HG3 2.250 -34 E HG2 2.330 -34 E C 178.420 -35 A N 119.570 -35 A H 8.430 -35 A CA 54.530 -35 A HA 4.050 -35 A CB 19.300 -35 A HB 1.390 -35 A C 178.880 -36 K N 115.390 -36 K H 8.520 -36 K CA 60.630 -36 K HA 3.460 -36 K CB 32.620 -36 K HB3 1.620 -36 K HB2 1.720 -36 K CG 26.420 -36 K HG3 1.130 -36 K HG2 1.130 -36 K CD 29.780 -36 K HD3 1.570 -36 K HD2 1.570 -36 K CE 41.200 -36 K HE3 2.650 -36 K HE2 2.730 -36 K C 177.040 -37 K N 114.910 -37 K H 6.970 -37 K CA 59.280 -37 K HA 3.850 -37 K CB 32.350 -37 K HB3 1.900 -37 K HB2 1.900 -37 K CG 25.040 -37 K HG3 1.350 -37 K HG2 1.580 -37 K CD 29.470 -37 K HD3 1.680 -37 K HD2 1.680 -37 K CE 41.830 -37 K HE3 2.960 -37 K HE2 2.960 -37 K C 179.370 -38 V N 118.740 -38 V H 7.430 -38 V CA 66.080 -38 V HA 3.600 -38 V CB 32.280 -38 V HB 1.980 -38 V CG2 22.370 -38 V HG2 1.040 -38 V CG1 22.370 -38 V HG1 1.080 -38 V C 178.190 -39 I N 118.990 -39 I H 8.130 -39 I CA 65.260 -39 I HA 2.960 -39 I CB 36.960 -39 I HB 1.200 -39 I CG1 27.740 -39 I HG13 -1.080 -39 I HG12 0.680 -39 I CD1 14.280 -39 I HD1 -0.090 -39 I CG2 16.830 -39 I HG2 0.100 -39 I C 177.550 -40 L N 115.400 -40 L H 7.920 -40 L CA 56.630 -40 L HA 4.090 -40 L CB 41.120 -40 L HB3 1.380 -40 L HB2 1.760 -40 L CG 27.540 -40 L HG 1.650 -40 L CD1 25.230 -40 L HD1 0.920 -40 L CD2 23.330 -40 L HD2 0.820 -40 L C 179.620 -41 Q N 117.270 -41 Q H 7.310 -41 Q CA 58.170 -41 Q HA 4.110 -41 Q CB 28.430 -41 Q HB3 2.230 -41 Q HB2 2.300 -41 Q CG 34.060 -41 Q HG3 2.450 -41 Q HG2 2.540 -41 Q CD 180.570 -41 Q NE2 112.310 -41 Q HE21 7.560 -41 Q HE22 6.840 -41 Q C 177.810 -42 D N 117.760 -42 D H 7.610 -42 D CA 56.230 -42 D HA 4.700 -42 D CB 42.830 -42 D HB3 3.000 -42 D HB2 3.070 -42 D C 176.880 -43 K N 123.500 -43 K H 9.140 -43 K CA 53.780 -43 K HA 4.740 -43 K CB 33.860 -43 K HB3 1.610 -43 K HB2 2.090 -43 K CG 26.550 -43 K HG3 1.030 -43 K HG2 1.690 -43 K CD 30.270 -43 K HD3 1.370 -43 K HD2 2.010 -43 K CE 42.970 -43 K HE3 3.160 -43 K HE2 2.660 -43 K C 171.820 -44 P HA 4.700 -44 P HB2 2.470 -44 P HG3 1.960 -44 P HG2 2.080 -44 P HD3 3.440 -44 P HD2 3.750 -45 E N 117.280 -45 E H 9.480 -45 E CA 55.470 -45 E HA 4.450 -45 E CB 27.920 -45 E HB3 2.090 -45 E HB2 2.090 -45 E CG 35.770 -45 E HG3 2.460 -45 E HG2 2.460 -45 E C 176.050 -46 A N 122.640 -46 A H 8.020 -46 A CA 52.830 -46 A HA 4.180 -46 A CB 18.920 -46 A HB 1.150 -46 A C 177.230 -47 Q N 122.860 -47 Q H 8.970 -47 Q CA 54.010 -47 Q HA 4.380 -47 Q CB 28.190 -47 Q HB3 1.820 -47 Q HB2 1.920 -47 Q CG 33.110 -47 Q HG3 2.180 -47 Q HG2 2.320 -47 Q CD 180.180 -47 Q NE2 113.510 -47 Q HE21 7.360 -47 Q HE22 6.730 -47 Q C 174.670 -48 I N 125.690 -48 I H 8.330 -48 I CA 60.200 -48 I HA 4.740 -48 I CB 37.790 -48 I HB 1.670 -48 I CG1 28.310 -48 I HG13 0.800 -48 I HG12 1.400 -48 I CD1 13.340 -48 I HD1 0.650 -48 I CG2 17.240 -48 I HG2 0.660 -48 I C 176.110 -49 I N 128.850 -49 I H 7.910 -49 I CA 58.610 -49 I HA 4.420 -49 I CB 40.830 -49 I HB 1.550 -49 I CG1 27.040 -49 I HG13 1.100 -49 I HG12 1.320 -49 I CD1 12.300 -49 I HD1 0.750 -49 I CG2 16.640 -49 I HG2 0.820 -49 I C 173.450 -50 V N 127.970 -50 V H 8.490 -50 V CA 61.610 -50 V HA 4.680 -50 V CB 32.410 -50 V HB 1.900 -50 V HG2 0.840 -50 V CG1 22.310 -50 V HG1 0.840 -50 V C 175.640 -51 L N 129.030 -51 L H 9.130 -51 L CA 51.720 -51 L HA 5.000 -51 L CB 45.400 -51 L HB3 1.230 -51 L HB2 1.340 -51 L CG 23.700 -51 L HG 0.770 -51 L CD1 26.470 -51 L HD1 1.260 -51 L CD2 26.470 -51 L HD2 0.550 -52 P HB3 2.520 -52 P HB2 1.810 -52 P HG3 2.020 -52 P HG2 2.110 -52 P HD3 3.650 -52 P HD2 3.890 -53 V N 125.190 -53 V H 8.960 -53 V CA 64.060 -53 V HA 4.040 -53 V CB 32.020 -53 V HB 1.780 -53 V CG2 19.670 -53 V HG2 0.960 -53 V CG1 21.710 -53 V HG1 0.960 -53 V C 174.860 -54 G N 115.440 -54 G H 8.970 -54 G CA 44.430 -54 G HA3 3.540 -54 G HA2 4.360 -54 G C 174.800 -55 T N 117.470 -55 T H 7.620 -55 T CA 64.660 -55 T HA 4.050 -55 T CB 69.620 -55 T HB 4.110 -55 T CG2 21.700 -55 T HG2 1.340 -55 T C 173.410 -56 I N 128.580 -56 I H 8.590 -56 I CA 61.350 -56 I HA 4.080 -56 I CB 37.210 -56 I HB 1.860 -56 I CG1 27.730 -56 I HG13 1.320 -56 I HG12 1.640 -56 I CD1 11.870 -56 I HD1 0.890 -56 I CG2 16.970 -56 I HG2 0.910 -56 I C 176.250 -57 V N 119.990 -57 V H 8.080 -57 V CA 58.820 -57 V HA 4.830 -57 V CB 34.860 -57 V HB 2.360 -57 V CG2 18.290 -57 V HG2 0.960 -57 V CG1 22.350 -57 V HG1 0.960 -57 V C 176.430 -58 T N 111.780 -58 T H 7.980 -58 T CA 61.600 -58 T HA 4.440 -58 T CB 68.810 -58 T HB 4.620 -58 T CG2 22.090 -58 T HG2 1.300 -58 T C 176.260 -59 M N 117.290 -59 M H 8.540 -59 M CA 55.630 -59 M HA 4.610 -59 M CB 32.290 -59 M HB3 1.990 -59 M HB2 2.330 -59 M CG 30.400 -59 M HG3 2.560 -59 M HG2 2.730 -59 M C 176.680 -60 E N 123.660 -60 E H 8.560 -60 E CA 56.930 -60 E HA 4.310 -60 E CB 28.870 -60 E HB3 2.010 -60 E HB2 2.160 -60 E CG 35.780 -60 E HG3 2.410 -60 E HG2 2.410 -60 E C 174.350 -61 Y N 125.010 -61 Y H 8.650 -61 Y CA 57.540 -61 Y HA 4.880 -61 Y CB 39.820 -61 Y HB3 2.940 -61 Y HB2 3.030 -61 Y HD1 7.320 -61 Y HE1 6.680 -61 Y HE2 6.600 -61 Y HD2 7.170 -61 Y C 175.830 -62 R N 130.920 -62 R H 8.840 -62 R CA 54.050 -62 R HA 4.510 -62 R CB 32.060 -62 R HB3 1.460 -62 R HB2 1.750 -62 R CG 27.050 -62 R HG3 1.540 -62 R HG2 1.540 -62 R CD 43.140 -62 R HD3 3.100 -62 R HD2 3.150 -62 R NE 85.940 -62 R HE 7.880 -62 R C 175.410 -63 I N 121.350 -63 I H 8.050 -63 I CA 62.660 -63 I HA 3.680 -63 I CB 39.070 -63 I HB 1.890 -63 I CG1 28.610 -63 I HG13 1.360 -63 I HG12 1.600 -63 I CD1 14.290 -63 I HD1 1.000 -63 I CG2 16.300 -63 I HG2 0.950 -63 I C 174.360 -64 D N 115.370 -64 D H 8.330 -64 D CA 53.100 -64 D HA 4.370 -64 D CB 40.310 -64 D HB3 2.670 -64 D HB2 2.800 -64 D C 174.110 -65 R N 122.590 -65 R H 7.290 -65 R CA 55.250 -65 R HA 4.960 -65 R CB 34.080 -65 R HB3 1.250 -65 R HB2 2.250 -65 R CG 25.720 -65 R HG3 1.480 -65 R HG2 1.660 -65 R CD 44.470 -65 R HD3 3.020 -65 R HD2 3.020 -65 R NE 83.980 -65 R HE 9.260 -65 R C 174.530 -66 V N 122.040 -66 V H 8.120 -66 V CA 61.940 -66 V HA 4.390 -66 V CB 35.120 -66 V HB 1.630 -66 V HG2 0.570 -66 V CG1 21.660 -66 V HG1 0.710 -66 V C 175.060 -67 R N 125.430 -67 R H 9.010 -67 R CA 55.470 -67 R HA 4.660 -67 R CB 30.990 -67 R HB3 0.860 -67 R HB2 1.820 -67 R CG 29.090 -67 R HG3 1.220 -67 R HG2 1.620 -67 R CD 43.840 -67 R HD3 2.920 -67 R HD2 3.310 -67 R NE 83.440 -67 R HE 7.680 -67 R C 175.610 -68 L N 123.090 -68 L H 9.060 -68 L CA 52.150 -68 L HA 4.790 -68 L CB 42.110 -68 L HB3 0.970 -68 L HB2 1.760 -68 L CG 23.220 -68 L HG 0.640 -68 L CD1 26.400 -68 L HD1 1.470 -68 L HD2 0.620 -68 L C 174.200 -69 F N 122.400 -69 F H 9.090 -69 F CA 56.280 -69 F HA 5.700 -69 F CB 40.320 -69 F HB3 2.600 -69 F HB2 2.870 -69 F HD1 7.240 -69 F C 177.420 -70 V N 114.380 -70 V H 8.740 -70 V CA 58.500 -70 V HA 5.360 -70 V CB 35.900 -70 V HB 2.070 -70 V CG2 17.650 -70 V HG2 0.620 -70 V CG1 21.720 -70 V HG1 0.830 -70 V C 177.090 -71 D N 123.130 -71 D H 8.820 -71 D CA 52.160 -71 D HA 4.740 -71 D CB 41.560 -71 D HB3 2.650 -71 D HB2 3.460 -71 D C 178.440 -72 K N 115.670 -72 K H 8.240 -72 K CA 58.180 -72 K HA 4.180 -72 K CB 31.930 -72 K HB3 1.920 -72 K HB2 1.920 -72 K CG 25.000 -72 K HG3 1.530 -72 K HG2 1.530 -72 K CD 29.090 -72 K HD3 1.740 -72 K HD2 1.740 -72 K CE 41.890 -72 K HE2 3.030 -72 K NZ 33.320 -72 K HZ 7.570 -72 K C 177.120 -73 L N 120.590 -73 L H 8.030 -73 L CA 54.180 -73 L HA 4.420 -73 L CB 41.180 -73 L HB3 1.720 -73 L HB2 1.820 -73 L CG 27.310 -73 L HG 1.540 -73 L CD1 25.110 -73 L HD1 0.920 -73 L CD2 23.020 -73 L HD2 0.840 -73 L C 176.300 -74 D N 114.430 -74 D H 8.280 -74 D CA 55.140 -74 D HA 4.190 -74 D CB 37.880 -74 D HB3 2.920 -74 D HB2 3.320 -74 D C 173.400 -75 N N 114.170 -75 N H 8.220 -75 N CA 51.170 -75 N HA 5.410 -75 N CB 39.800 -75 N HB3 2.010 -75 N HB2 3.000 -75 N CG 175.700 -75 N ND2 114.840 -75 N HD21 8.030 -75 N HD22 6.680 -75 N C 176.440 -76 I N 119.310 -76 I H 9.130 -76 I CA 60.540 -76 I HA 3.990 -76 I CB 34.620 -76 I HB 2.580 -76 I CG1 27.780 -76 I HG13 1.180 -76 I HG12 1.750 -76 I CD1 12.050 -76 I HD1 0.700 -76 I CG2 20.360 -76 I HG2 1.070 -76 I C 178.760 -77 A N 131.430 -77 A H 9.570 -77 A CA 52.470 -77 A HA 4.670 -77 A CB 21.690 -77 A HB 1.430 -77 A C 176.410 -78 Q N 113.880 -78 Q H 7.300 -78 Q CA 53.420 -78 Q HA 4.750 -78 Q CB 33.460 -78 Q HB3 1.980 -78 Q HB2 2.110 -78 Q CG 31.690 -78 Q HG3 2.180 -78 Q HG2 2.310 -78 Q CD 179.000 -78 Q NE2 113.120 -78 Q HE21 7.400 -78 Q HE22 6.490 -78 Q C 175.480 -79 V N 125.290 -79 V H 8.940 -79 V CA 62.470 -79 V HA 3.600 -79 V CB 32.800 -79 V HB 2.110 -79 V CG2 20.120 -79 V HG2 0.870 -79 V CG1 22.260 -79 V HG1 1.180 -79 V C 174.780 -81 R N 122.740 -81 R H 9.340 -81 R CA 54.670 -81 R HA 5.730 -81 R CB 34.630 -81 R HB3 2.000 -81 R HB2 2.080 -81 R CG 27.060 -81 R HG3 1.840 -81 R HG2 1.840 -81 R CD 43.830 -81 R HD3 3.350 -81 R HD2 3.350 -81 R NE 86.280 -81 R HE 7.340 -81 R C 175.580 -82 V N 121.880 -82 V H 8.520 -82 V CA 62.750 -82 V HA 4.670 -82 V CB 33.040 -82 V HB 2.220 -82 V HG2 1.170 -82 V CG1 22.980 -82 V HG1 1.310 -82 V C 176.330 -83 G N 121.690 -83 G H 8.780 -83 G CA 47.150 -83 G HA3 3.050 -83 G HA2 4.270 - -S2 -25 0.833764036125 P -26 0.834282626692 E -38 0.913419916753 V - -pH -4.60 diff --git a/train_model/shifts/R077_bmr4186.tab b/train_model/shifts/R077_bmr4186.tab deleted file mode 100644 index 388eb5f..0000000 --- a/train_model/shifts/R077_bmr4186.tab +++ /dev/null @@ -1,1143 +0,0 @@ -DATA SEQUENCE PNFSGNWKIISENFEELLKVLGVNVMLRKIVAAASAVEIKQEGDTFYIKTSTTVTTEINFKVGEEFEEQTVGRPCKSLVKWESENKMVCEQKLLKGEGPKTSWTRELTNDGELILTMTADDVVCTRVYVRE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 P HA 4.320 -1 P HB2 2.370 -1 P HB3 1.910 -1 P HG2 2.100 -1 P HG3 2.080 -1 P HD2 3.320 -1 P HD3 3.250 -1 P CA 62.690 -1 P CB 32.890 -2 N HA 5.030 -2 N HB2 2.950 -2 N HB3 2.890 -2 N C 174.400 -2 N CA 52.390 -2 N CB 38.990 -3 F H 9.820 -3 F HA 4.320 -3 F HB2 3.280 -3 F HB3 2.700 -3 F C 176.000 -3 F CA 60.090 -3 F N 121.780 -4 S H 8.490 -4 S HA 4.300 -4 S HB2 3.990 -4 S HB3 3.990 -4 S C 174.300 -4 S CA 60.390 -4 S CB 64.190 -4 S N 112.380 -5 G H 9.220 -5 G HA2 3.960 -5 G HA3 3.760 -5 G C 170.400 -5 G CA 44.590 -5 G N 110.480 -6 N H 8.150 -6 N HA 5.520 -6 N HB2 2.690 -6 N HB3 2.520 -6 N C 174.000 -6 N CA 52.690 -6 N CB 39.890 -6 N N 118.480 -7 W H 9.350 -7 W HA 5.140 -7 W HB2 3.060 -7 W HB3 2.660 -7 W C 175.000 -7 W CA 56.390 -7 W CB 31.890 -7 W N 123.180 -8 K H 10.170 -8 K HA 5.280 -8 K HB2 1.900 -8 K HB3 1.850 -8 K HG2 1.630 -8 K HG3 1.520 -8 K HD2 1.370 -8 K HD3 1.330 -8 K HE2 2.850 -8 K HE3 2.850 -8 K C 174.900 -8 K CA 53.790 -8 K CB 35.790 -8 K N 123.080 -9 I H 9.050 -9 I HA 3.920 -9 I HB 1.760 -9 I HG12 1.650 -9 I HG13 1.560 -9 I HG2 1.390 -9 I HD1 0.480 -9 I C 175.800 -9 I CA 55.190 -9 I CB 33.290 -9 I N 125.480 -10 I H 9.240 -10 I HA 4.610 -10 I HB 1.830 -10 I HG2 0.870 -10 I C 175.800 -10 I CA 60.990 -10 I CB 41.490 -10 I N 118.680 -12 S H 8.330 -12 S HA 5.120 -12 S HB2 3.610 -12 S HB3 3.430 -12 S C 173.500 -12 S CA 62.490 -12 S N 115.680 -13 E H 8.710 -13 E HA 4.800 -13 E HB2 2.190 -13 E HB3 2.080 -13 E HG2 1.930 -13 E HG3 1.930 -13 E CA 61.390 -13 E CB 39.790 -13 E N 123.880 -14 N H 9.250 -14 N HA 4.950 -14 N HB2 3.310 -14 N HB3 3.220 -14 N CA 55.390 -14 N CB 41.090 -14 N N 117.680 -15 F H 8.720 -15 F HA 4.590 -15 F HB2 2.980 -15 F HB3 2.850 -15 F CA 54.990 -15 F CB 33.390 -15 F N 119.180 -16 E H 8.360 -16 E HA 3.300 -16 E HB2 1.960 -16 E HB3 1.960 -16 E HG2 2.160 -16 E HG3 2.160 -16 E C 174.600 -16 E CA 62.890 -16 E CB 32.290 -16 E N 117.280 -17 E H 8.360 -17 E HA 3.680 -17 E HB2 1.840 -17 E HB3 1.730 -17 E HG2 2.380 -17 E HG3 2.190 -17 E C 178.400 -17 E CA 59.290 -17 E CB 27.790 -17 E N 118.380 -18 L H 7.590 -18 L HA 3.730 -18 L HB2 2.170 -18 L HB3 1.340 -18 L HG 0.810 -18 L HD1 0.740 -18 L HD2 0.700 -18 L C 177.400 -18 L CA 58.190 -18 L CB 42.090 -18 L N 121.280 -19 L H 7.360 -19 L HA 3.620 -19 L HB2 1.620 -19 L HB3 1.560 -19 L HG 1.120 -19 L HD1 0.360 -19 L HD2 0.320 -19 L C 178.500 -19 L CA 57.290 -19 L CB 40.790 -19 L N 114.380 -20 K H 8.180 -20 K HA 3.830 -20 K HB2 1.930 -20 K HB3 1.610 -20 K HG2 1.350 -20 K HG3 1.140 -20 K HE2 2.910 -20 K HE3 2.910 -20 K C 180.800 -20 K CA 60.190 -20 K CB 32.290 -20 K N 118.780 -21 V H 7.830 -21 V HA 3.780 -21 V HB 2.150 -21 V HG1 1.100 -21 V HG2 0.950 -21 V C 177.400 -21 V CA 65.690 -21 V CB 31.390 -21 V N 121.180 -22 L H 7.240 -22 L HA 3.910 -22 L HB2 1.390 -22 L HB3 1.390 -22 L HD1 0.490 -22 L HD2 0.490 -22 L C 176.100 -22 L CA 55.090 -22 L CB 41.190 -22 L N 117.380 -23 G H 7.690 -23 G HA2 3.960 -23 G HA3 3.580 -23 G C 174.500 -23 G CA 45.590 -23 G N 106.380 -24 V H 7.620 -24 V HA 3.720 -24 V HB 1.450 -24 V HG1 0.830 -24 V HG2 0.830 -24 V C 176.100 -24 V CA 62.990 -24 V CB 31.390 -24 V N 121.280 -25 N H 8.680 -25 N HA 4.380 -25 N HB2 3.090 -25 N HB3 2.740 -25 N C 175.300 -25 N CA 53.890 -25 N CB 38.990 -25 N N 127.780 -26 V H 8.470 -26 V HA 3.460 -26 V HB 2.030 -26 V HG1 0.960 -26 V HG2 0.910 -26 V C 175.900 -26 V CA 66.390 -26 V CB 31.790 -26 V N 120.180 -27 M H 7.950 -27 M HA 4.140 -27 M HB2 2.070 -27 M HB3 2.010 -27 M HG2 2.590 -27 M HG3 2.460 -27 M CA 58.190 -27 M CB 31.690 -27 M N 119.580 -28 L H 7.820 -28 L HA 4.080 -28 L HB2 1.630 -28 L HB3 1.320 -28 L HG 1.090 -28 L HD1 0.820 -28 L HD2 0.760 -28 L N 118.480 -29 R HA 4.320 -29 R HB2 2.200 -29 R HB3 1.970 -29 R HG2 1.740 -29 R HG3 1.740 -29 R HD2 2.700 -29 R HD3 2.700 -30 K H 7.660 -30 K HA 3.870 -30 K HB2 1.890 -30 K HB3 1.810 -30 K HG2 1.680 -30 K HG3 1.590 -30 K C 180.200 -30 K CA 59.290 -30 K CB 31.890 -30 K N 116.380 -31 I H 7.160 -31 I HA 3.720 -31 I HB 1.800 -31 I HG2 0.880 -31 I HD1 0.800 -31 I CA 63.990 -31 I CB 38.890 -31 I N 119.080 -33 V H 8.660 -33 V HA 3.620 -33 V HB 2.070 -33 V HG1 0.940 -33 V HG2 0.940 -33 V CA 66.290 -33 V N 116.580 -34 A HA 4.080 -34 A HB 1.380 -35 A HA 4.210 -35 A HB 1.380 -36 A C 177.300 -36 A CA 51.890 -36 A CB 18.790 -37 S H 7.430 -37 S HA 4.700 -37 S HB2 4.230 -37 S HB3 4.020 -37 S CA 60.090 -37 S N 113.780 -40 A H 8.710 -40 A HA 4.960 -40 A HB 1.450 -40 A C 176.900 -40 A CA 51.590 -40 A CB 20.590 -40 A N 123.780 -41 V H 7.930 -41 V HA 5.130 -41 V HB 1.730 -41 V HG1 0.630 -41 V HG2 0.460 -41 V C 174.000 -41 V CA 60.890 -41 V CB 34.990 -41 V N 125.080 -42 E H 9.300 -42 E HA 5.360 -42 E HB2 2.060 -42 E HB3 1.990 -42 E HG2 2.250 -42 E HG3 2.250 -42 E C 174.600 -42 E CA 54.290 -42 E CB 33.090 -42 E N 129.880 -43 I H 9.300 -43 I HA 5.340 -43 I HB 2.270 -43 I HG12 1.660 -43 I HG13 1.660 -43 I HG2 0.850 -43 I HD1 0.510 -43 I C 176.400 -43 I CA 59.690 -43 I CB 40.490 -43 I N 122.980 -44 K H 9.560 -44 K HA 4.600 -44 K HB2 1.870 -44 K HB3 1.760 -44 K HG2 1.540 -44 K HG3 1.410 -44 K HD2 1.330 -44 K HD3 1.240 -44 K C 173.300 -44 K CA 56.090 -44 K CB 34.990 -44 K N 128.780 -45 Q H 8.580 -45 Q HA 4.450 -45 Q HB2 1.820 -45 Q HB3 1.710 -45 Q HG2 2.030 -45 Q HG3 2.030 -45 Q C 174.700 -45 Q CA 53.590 -45 Q CB 30.290 -45 Q N 127.880 -46 E H 8.530 -46 E HA 4.370 -46 E HB2 1.620 -46 E HB3 1.260 -46 E HG2 2.020 -46 E HG3 2.020 -46 E C 176.000 -46 E CA 54.790 -46 E CB 30.690 -46 E N 128.780 -47 G H 9.100 -47 G HA2 3.940 -47 G HA3 3.580 -47 G C 173.100 -47 G CA 47.690 -47 G N 117.780 -48 D H 8.540 -48 D HA 5.180 -48 D HB2 3.150 -48 D HB3 2.680 -48 D C 175.000 -48 D CA 54.190 -48 D CB 41.790 -48 D N 126.480 -49 T H 8.080 -49 T HA 4.700 -49 T HB 4.140 -49 T HG2 0.990 -49 T C 172.600 -49 T CA 62.690 -49 T CB 69.290 -49 T N 116.580 -50 F H 9.080 -50 F HA 4.560 -50 F HB2 1.650 -50 F HB3 1.650 -50 F C 175.600 -50 F CA 57.290 -50 F CB 44.290 -50 F N 124.080 -51 Y H 8.350 -51 Y HA 5.240 -51 Y HB2 3.010 -51 Y HB3 2.700 -51 Y C 175.300 -51 Y CA 55.990 -51 Y CB 40.690 -51 Y N 122.380 -52 I H 8.410 -52 I HA 4.600 -52 I HB 1.840 -52 I HG12 1.260 -52 I HG13 1.260 -52 I HG2 0.800 -52 I HD1 0.310 -52 I C 174.100 -52 I CA 60.690 -52 I CB 40.090 -52 I N 123.180 -53 K H 9.300 -53 K HA 5.080 -53 K HB2 1.760 -53 K HB3 1.580 -53 K HG2 1.170 -53 K HG3 1.170 -53 K HD2 0.440 -53 K HD3 0.290 -53 K HE2 2.840 -53 K HE3 2.840 -53 K C 174.500 -53 K CA 54.190 -53 K CB 34.590 -53 K N 132.980 -54 T H 8.850 -54 T HA 4.880 -54 T HB 3.860 -54 T HG2 0.940 -54 T CA 61.790 -54 T CB 69.690 -54 T N 124.280 -55 S H 9.430 -55 S HA 5.300 -55 S HB2 3.830 -55 S HB3 3.740 -55 S CA 57.690 -55 S CB 64.690 -55 S N 122.580 -56 T H 8.710 -56 T HA 4.850 -56 T HB 4.610 -56 T HG2 1.070 -56 T N 123.880 -57 T HA 4.000 -57 T HB 4.230 -57 T HG2 1.270 -57 T C 176.000 -57 T CA 64.590 -57 T CB 66.390 -58 V HA 4.160 -58 V HB 1.960 -58 V HG1 0.790 -58 V HG2 0.740 -58 V CA 61.890 -60 T H 8.580 -60 T HA 5.200 -60 T HB 3.900 -60 T HG2 1.060 -60 T CA 59.990 -60 T CB 71.390 -60 T N 123.380 -61 T HA 4.610 -61 T HB 3.970 -61 T HG2 1.060 -61 T CA 59.790 -61 T CB 71.390 -62 E H 8.730 -62 E HA 4.980 -62 E HB2 2.020 -62 E HB3 1.910 -62 E N 122.780 -63 I HA 4.880 -63 I HB 1.850 -63 I HG12 1.160 -63 I HG13 1.010 -63 I HG2 1.090 -63 I HD1 0.800 -63 I C 173.000 -63 I CA 59.190 -63 I CB 41.890 -64 N H 8.100 -64 N HA 5.560 -64 N HB2 2.540 -64 N HB3 2.500 -64 N C 172.200 -64 N CA 51.990 -64 N CB 42.490 -64 N N 120.280 -65 F H 8.340 -65 F HA 4.650 -65 F HB2 2.150 -65 F HB3 2.150 -65 F C 171.600 -65 F CA 55.590 -65 F CB 39.490 -65 F N 117.080 -66 K H 9.320 -66 K HA 4.650 -66 K HB2 1.630 -66 K HB3 1.490 -66 K HG2 1.450 -66 K HG3 1.280 -66 K HE2 2.920 -66 K HE3 2.920 -66 K C 177.700 -66 K CA 53.590 -66 K CB 35.090 -66 K N 120.680 -67 V H 9.010 -67 V HA 3.230 -67 V HB 1.850 -67 V HG1 0.640 -67 V HG2 0.430 -67 V C 176.600 -67 V CA 66.790 -67 V CB 31.590 -67 V N 127.380 -68 G H 8.910 -68 G HA2 4.380 -68 G HA3 3.610 -68 G C 173.200 -68 G CA 45.390 -68 G N 114.780 -69 E H 7.940 -69 E HA 4.770 -69 E HB2 2.160 -69 E HB3 1.960 -69 E HG2 2.190 -69 E HG3 2.190 -69 E C 174.000 -69 E CA 54.590 -69 E CB 34.990 -69 E N 120.080 -70 E H 9.210 -70 E HA 4.880 -70 E HB2 1.990 -70 E HB3 1.910 -70 E HG2 2.200 -70 E HG3 2.130 -70 E C 175.100 -70 E CA 57.290 -70 E CB 31.090 -70 E N 130.180 -71 F H 9.060 -71 F HA 5.110 -71 F HB2 3.530 -71 F HB3 3.200 -71 F C 172.000 -71 F CA 55.490 -71 F CB 41.090 -71 F N 121.280 -72 E H 8.670 -72 E HA 5.050 -72 E HB2 2.020 -72 E HB3 1.910 -72 E HG2 2.300 -72 E HG3 2.130 -72 E C 175.600 -72 E CA 54.990 -72 E CB 31.590 -72 E N 119.480 -73 E H 8.440 -73 E HA 4.730 -73 E HB2 2.020 -73 E HB3 1.900 -73 E HG2 2.140 -73 E HG3 2.140 -73 E C 174.100 -73 E CA 54.990 -73 E CB 29.390 -73 E N 122.280 -74 Q H 7.590 -74 Q HA 5.300 -74 Q HB2 1.730 -74 Q HB3 1.700 -74 Q HG2 2.170 -74 Q HG3 1.990 -74 Q C 176.800 -74 Q CA 53.890 -74 Q CB 32.790 -74 Q N 117.780 -75 T H 9.180 -75 T HA 4.550 -75 T HB 4.160 -75 T HG2 1.030 -75 T C 177.900 -75 T CA 62.090 -75 T CB 70.890 -75 T N 111.680 -76 V H 9.180 -76 V HA 3.820 -76 V HB 2.000 -76 V HG1 1.010 -76 V HG2 0.810 -76 V CA 65.290 -76 V CB 31.790 -76 V N 122.280 -78 G H 7.930 -78 G HA2 4.100 -78 G HA3 3.550 -78 G CA 45.590 -78 G N 107.080 -79 R H 7.860 -79 R C 173.900 -79 R CA 53.690 -79 R CB 29.490 -79 R N 120.880 -80 P HA 4.660 -80 P HB2 2.380 -80 P HB3 1.860 -80 P HG2 2.150 -80 P HG3 1.990 -80 P C 176.100 -80 P CA 63.490 -80 P CB 32.690 -81 C H 8.870 -81 C HA 5.050 -81 C HB2 2.580 -81 C HB3 2.580 -81 C C 171.000 -81 C CA 55.590 -81 C CB 31.290 -81 C N 118.680 -82 K H 8.870 -82 K HA 4.730 -82 K HB2 1.540 -82 K HB3 1.470 -82 K HG2 1.260 -82 K HG3 1.220 -82 K HD2 1.030 -82 K HD3 1.030 -82 K C 175.500 -82 K CA 54.190 -82 K CB 33.990 -82 K N 119.880 -83 S H 9.060 -83 S HA 4.860 -83 S HB2 2.780 -83 S HB3 1.540 -83 S C 171.200 -83 S CA 58.390 -83 S CB 67.690 -83 S N 124.780 -84 L H 7.360 -84 L HA 4.230 -84 L HB2 2.000 -84 L HB3 1.580 -84 L HG 1.170 -84 L HD1 0.680 -84 L HD2 0.510 -84 L C 176.200 -84 L CA 54.590 -84 L CB 44.890 -84 L N 120.580 -85 V H 9.200 -85 V HA 4.350 -85 V HB 1.350 -85 V HG1 0.230 -85 V HG2 0.020 -85 V C 174.000 -85 V CA 60.290 -85 V CB 32.290 -85 V N 129.980 -86 K H 8.470 -86 K HA 4.480 -86 K HB2 1.610 -86 K HB3 1.430 -86 K HG2 1.260 -86 K HG3 1.120 -86 K C 175.800 -86 K CA 53.890 -86 K CB 36.590 -86 K N 123.680 -87 W H 8.650 -87 W HA 5.110 -87 W HB2 3.220 -87 W HB3 2.990 -87 W C 177.400 -87 W CA 56.690 -87 W CB 29.190 -87 W N 120.080 -88 E H 9.210 -88 E HA 4.350 -88 E HB2 1.800 -88 E HB3 1.660 -88 E HG2 1.990 -88 E HG3 1.990 -88 E C 175.800 -88 E CA 57.690 -88 E CB 31.990 -88 E N 127.580 -89 S H 8.590 -89 S HA 4.550 -89 S HB2 4.110 -89 S HB3 3.980 -89 S C 173.700 -89 S CA 56.690 -89 S CB 64.690 -89 S N 112.380 -90 E H 8.710 -90 E HA 3.660 -90 E HB2 1.840 -90 E HB3 1.780 -90 E HG2 2.080 -90 E HG3 2.080 -90 E C 175.600 -90 E CA 58.790 -90 E CB 29.190 -90 E N 116.580 -91 N H 8.050 -91 N HA 4.960 -91 N HB2 3.150 -91 N HB3 2.850 -91 N C 173.800 -91 N CA 52.590 -91 N CB 40.090 -91 N N 111.080 -92 K H 7.840 -92 K HA 5.460 -92 K HB2 1.980 -92 K HB3 1.470 -92 K HG2 1.220 -92 K HG3 1.220 -92 K HD2 1.100 -92 K HD3 1.100 -92 K HE2 2.680 -92 K HE3 2.680 -92 K C 173.500 -92 K CA 56.390 -92 K CB 36.890 -92 K N 119.980 -93 M H 9.350 -93 M HA 5.180 -93 M HB2 1.990 -93 M HB3 1.990 -93 M HG2 2.190 -93 M HG3 2.080 -93 M HE 0.410 -93 M C 173.500 -93 M CA 53.090 -93 M CB 34.790 -93 M N 126.880 -94 V H 8.860 -94 V HA 4.300 -94 V HB 1.770 -94 V HG1 0.730 -94 V HG2 0.700 -94 V C 172.500 -94 V CA 59.990 -94 V CB 34.590 -94 V N 119.180 -95 C H 8.850 -95 C HA 4.480 -95 C HB2 0.360 -95 C HB3 -0.280 -95 C C 173.900 -95 C CA 55.290 -95 C CB 27.590 -95 C N 127.180 -96 E H 7.700 -96 E HA 4.310 -96 E HB2 1.810 -96 E HB3 1.730 -96 E HG2 2.140 -96 E HG3 1.950 -96 E C 175.100 -96 E CA 54.890 -96 E CB 31.290 -96 E N 127.580 -97 Q H 7.430 -97 Q HA 4.910 -97 Q HB2 1.750 -97 Q HB3 1.750 -97 Q HG2 2.430 -97 Q HG3 2.020 -97 Q C 175.600 -97 Q CA 54.390 -97 Q CB 30.490 -97 Q N 120.880 -98 K H 8.940 -98 K HA 4.600 -98 K HB2 2.100 -98 K HB3 2.100 -98 K HG2 1.960 -98 K HG3 1.780 -98 K HD2 1.240 -98 K HD3 1.240 -98 K HE2 3.160 -98 K HE3 2.840 -98 K C 175.400 -98 K CA 54.390 -98 K CB 34.690 -98 K N 122.980 -99 L H 8.780 -99 L HA 4.000 -99 L HB2 1.980 -99 L HB3 1.630 -99 L HG 1.360 -99 L HD1 0.860 -99 L HD2 0.650 -99 L C 177.900 -99 L CA 55.690 -99 L CB 41.690 -99 L N 125.980 -100 L H 7.770 -100 L HA 4.070 -100 L HB2 1.640 -100 L HB3 1.470 -100 L HG 1.350 -100 L HD1 0.800 -100 L HD2 0.760 -100 L C 177.300 -100 L CA 56.690 -100 L CB 42.190 -100 L N 121.780 -101 K H 8.050 -101 K HA 4.370 -101 K HB2 1.720 -101 K HB3 1.610 -101 K HG2 1.370 -101 K HG3 1.270 -101 K C 175.200 -101 K CA 55.090 -101 K CB 34.590 -101 K N 117.280 -102 G H 8.180 -102 G HA2 4.020 -102 G HA3 3.710 -102 G C 172.200 -102 G CA 44.790 -102 G N 108.480 -103 E H 8.100 -103 E C 175.600 -103 E N 117.080 -104 G H 8.140 -104 G HA2 4.100 -104 G HA3 3.900 -104 G CA 45.190 -104 G N 108.980 -105 P HA 4.480 -105 P HB2 2.030 -105 P HB3 1.330 -105 P HG2 1.840 -105 P HG3 1.760 -105 P HD2 3.600 -105 P HD3 3.290 -105 P C 175.300 -105 P CA 62.390 -105 P CB 32.390 -106 K H 8.580 -106 K HA 4.380 -106 K HB2 1.810 -106 K HB3 1.510 -106 K HG2 1.350 -106 K HG3 1.300 -106 K C 177.600 -106 K CA 56.290 -106 K CB 32.290 -106 K N 123.380 -107 T H 8.790 -107 T HA 5.360 -107 T HB 4.460 -107 T HG2 1.130 -107 T C 173.300 -107 T CA 59.790 -107 T CB 72.190 -107 T N 118.580 -108 S H 7.800 -108 S HA 4.630 -108 S HB2 3.860 -108 S HB3 3.780 -108 S C 173.700 -108 S CA 56.990 -108 S CB 66.490 -108 S N 112.180 -109 W H 8.210 -109 W HA 5.760 -109 W HB2 3.480 -109 W HB3 3.290 -109 W C 174.300 -109 W CA 55.790 -109 W CB 32.790 -109 W N 116.180 -110 T H 9.560 -110 T HA 5.240 -110 T HB 4.160 -110 T HG2 1.090 -110 T C 174.200 -110 T CA 60.690 -110 T CB 71.890 -110 T N 111.080 -111 R H 8.790 -111 R HA 5.570 -111 R HB2 1.850 -111 R HB3 1.500 -111 R HG2 1.350 -111 R HG3 1.230 -111 R HD2 3.000 -111 R HD3 3.000 -111 R C 173.400 -111 R CA 55.790 -111 R CB 32.790 -111 R N 119.980 -112 E H 8.870 -112 E HA 5.780 -112 E HB2 1.940 -112 E HB3 1.940 -112 E HG2 2.030 -112 E HG3 2.030 -112 E C 173.000 -112 E CA 53.590 -112 E CB 34.590 -112 E N 123.180 -113 L H 8.250 -113 L HA 5.280 -113 L HB2 1.250 -113 L HB3 1.250 -113 L HG 0.940 -113 L HD1 0.510 -113 L HD2 0.440 -113 L C 177.600 -113 L CA 52.490 -113 L CB 43.590 -113 L N 126.280 -114 T H 9.350 -114 T HA 4.760 -114 T HB 4.700 -114 T HG2 1.250 -114 T N 116.780 -115 N HA 4.440 -115 N HB2 2.790 -115 N HB3 2.760 -115 N C 175.600 -115 N CA 55.190 -115 N CB 37.790 -116 D H 7.750 -116 D HA 4.740 -116 D HB2 2.790 -116 D HB3 2.390 -116 D C 176.000 -116 D CA 53.990 -116 D CB 40.890 -116 D N 115.580 -117 G H 7.960 -117 G HA2 4.170 -117 G HA3 3.690 -117 G C 174.200 -117 G CA 45.790 -117 G N 107.480 -118 E H 7.430 -118 E HA 4.980 -118 E HB2 2.020 -118 E HB3 1.980 -118 E C 174.500 -118 E N 117.380 -119 L H 8.730 -119 L HA 5.080 -119 L HB2 0.890 -119 L HB3 0.890 -119 L HG 0.440 -119 L HD1 0.180 -119 L HD2 -0.360 -119 L C 175.100 -119 L CA 53.090 -119 L CB 42.990 -119 L N 124.480 -120 I H 9.470 -120 I HA 4.830 -120 I HB 1.770 -120 I HG12 1.350 -120 I HG13 1.350 -120 I HG2 0.750 -120 I HD1 0.990 -120 I CA 60.490 -120 I CB 39.090 -120 I N 125.080 -121 L H 9.880 -121 L HA 5.560 -121 L HB2 2.150 -121 L HB3 2.150 -121 L HG 1.220 -121 L HD1 0.850 -121 L HD2 0.740 -121 L C 175.300 -121 L CA 52.990 -121 L CB 44.990 -121 L N 135.380 -122 T H 9.130 -122 T HA 5.760 -122 T HB 4.030 -122 T HG2 1.060 -122 T C 173.900 -122 T CA 60.090 -122 T CB 70.690 -122 T N 119.980 -123 M H 9.290 -123 M HA 5.140 -123 M HB2 1.840 -123 M HB3 1.810 -123 M HG2 2.550 -123 M HG3 2.280 -123 M C 174.000 -123 M CA 54.790 -123 M CB 37.990 -123 M N 121.580 -124 T H 8.260 -124 T HA 5.460 -124 T HB 3.930 -124 T HG2 0.960 -124 T C 174.600 -124 T CA 60.390 -124 T CB 70.890 -124 T N 115.080 -125 A H 8.390 -125 A HA 4.840 -125 A HB 1.030 -125 A C 175.200 -125 A CA 51.290 -125 A CB 20.990 -125 A N 125.180 -126 D H 9.280 -126 D HA 4.140 -126 D HB2 2.720 -126 D HB3 2.720 -126 D C 175.200 -126 D CA 56.990 -126 D CB 39.290 -126 D N 122.280 -127 D H 8.480 -127 D HA 4.500 -127 D HB2 2.660 -127 D HB3 2.660 -127 D C 175.300 -127 D CA 54.390 -127 D CB 41.090 -127 D N 120.980 -128 V H 8.410 -128 V HA 3.950 -128 V HB 2.140 -128 V HG1 0.920 -128 V HG2 0.690 -128 V C 173.700 -128 V CA 63.290 -128 V CB 32.590 -128 V N 123.280 -129 V H 8.380 -129 V HA 4.500 -129 V HB 1.830 -129 V HG1 0.770 -129 V HG2 0.690 -129 V C 175.400 -129 V CA 61.090 -129 V CB 34.090 -129 V N 125.580 -130 C H 9.560 -130 C HA 5.160 -130 C HB2 3.000 -130 C HB3 2.660 -130 C CA 56.090 -130 C CB 35.090 -130 C N 129.280 -131 T H 8.110 -131 T HA 5.130 -131 T HB 3.740 -131 T HG2 0.980 -131 T N 124.480 -132 R H 9.770 -132 R HA 5.010 -132 R HB2 1.780 -132 R HB3 1.670 -132 R HG2 1.500 -132 R HG3 1.500 -132 R N 128.180 -133 V H 8.620 -133 V HA 4.900 -133 V HB 1.660 -133 V HG1 0.850 -133 V HG2 0.800 -133 V C 173.700 -133 V CA 61.890 -133 V N 122.680 -134 Y H 9.790 -134 Y HA 5.590 -134 Y HB2 3.230 -134 Y HB3 3.010 -134 Y C 175.000 -134 Y CA 56.190 -134 Y CB 43.290 -134 Y N 127.080 -135 V H 9.550 -135 V HA 5.330 -135 V HB 2.360 -135 V HG1 1.040 -135 V HG2 0.850 -135 V C 175.300 -135 V CA 59.390 -135 V CB 35.890 -135 V N 111.980 -136 R H 8.550 -136 R HA 3.890 -136 R HB2 1.290 -136 R HB3 1.110 -136 R HG2 0.590 -136 R HG3 0.060 -136 R HD2 2.700 -136 R HD3 2.790 -136 R C 177.000 -136 R CA 56.990 -136 R CB 29.990 -136 R N 123.080 -137 E H 8.080 -137 E HA 3.860 -137 E HB2 1.800 -137 E HB3 1.680 -137 E HG2 2.050 -137 E HG3 1.900 -137 E C 181.200 -137 E CA 58.590 -137 E CB 31.290 -137 E N 125.480 - -S2 -1 0.751080988585 P -2 0.758404058298 N -3 0.775224651934 F -4 0.787483898644 S -5 0.803463354003 G -6 0.833676129286 N -7 0.872142266736 W -8 0.90338113698 K -9 0.898946757883 I -10 0.870861796759 I -16 0.936102086629 E -18 0.886414798995 L -34 0.644763459041 A -36 0.644763459041 A -42 0.928774522968 E -56 0.951203036383 T -83 0.901350159117 S -86 0.853956956891 K -90 0.89285520914 E -92 0.914428576022 K -112 0.935792884023 E -113 0.920517671484 L -129 0.830503249273 V - -pH -7.30 diff --git a/train_model/shifts/R078_bmr4296.tab b/train_model/shifts/R078_bmr4296.tab deleted file mode 100644 index da244e3..0000000 --- a/train_model/shifts/R078_bmr4296.tab +++ /dev/null @@ -1,693 +0,0 @@ -DATA SEQUENCE SGKMTGIVKWFNADKGFGFITPDDGSKDVFVHFSAIQNDGYKSLDEGQKVSFTIESGAKGPAAGNVTSL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -2 S HA 4.390 -2 S C 177.100 -2 S CA 57.990 -3 G H 8.430 -3 G HA2 3.950 -3 G HA3 3.950 -3 G C 173.300 -3 G CA 45.190 -3 G N 110.420 -4 K H 8.210 -4 K HA 4.280 -4 K HB2 1.760 -4 K HB3 1.580 -4 K HG2 1.520 -4 K HG3 1.150 -4 K HD2 1.690 -4 K HD3 1.690 -4 K HE2 2.890 -4 K HE3 2.890 -4 K C 175.900 -4 K CA 56.590 -4 K CB 33.390 -4 K CG 24.590 -4 K CD 28.390 -4 K CE 41.690 -4 K N 119.520 -5 M H 8.630 -5 M HA 4.570 -5 M HB3 1.400 -5 M HB2 1.060 -5 M HG2 2.380 -5 M HG3 2.240 -5 M C 174.000 -5 M CA 53.590 -5 M CB 33.990 -5 M CG 31.490 -5 M N 122.120 -6 T H 7.690 -6 T HA 5.500 -6 T HB 4.430 -6 T HG2 1.120 -6 T C 175.600 -6 T CA 59.390 -6 T CG2 21.590 -6 T N 106.920 -7 G H 8.960 -7 G HA2 4.580 -7 G HA3 3.960 -7 G C 171.000 -7 G CA 46.190 -7 G N 108.120 -8 I H 8.200 -8 I HA 5.130 -8 I HB 1.650 -8 I HG2 0.850 -8 I HG12 1.540 -8 I HG13 1.130 -8 I HD1 0.900 -8 I C 175.500 -8 I CA 58.290 -8 I CB 41.890 -8 I CG1 27.090 -8 I CG2 16.690 -8 I CD1 12.490 -8 I N 117.520 -9 V H 8.830 -9 V HA 3.610 -9 V HB 2.420 -9 V HG1 0.860 -9 V HG2 0.560 -9 V C 174.900 -9 V CA 64.390 -9 V CB 30.990 -9 V CG1 20.690 -9 V CG2 20.690 -9 V N 125.720 -10 K H 9.110 -10 K HA 4.210 -10 K HB2 1.550 -10 K HB3 1.550 -10 K HG2 2.060 -10 K HG3 2.040 -10 K C 176.200 -10 K CA 58.490 -10 K CB 33.790 -10 K CE 41.790 -10 K N 135.320 -11 W H 7.450 -11 W HA 4.660 -11 W HB3 3.540 -11 W HB2 3.440 -11 W HD1 7.140 -11 W HE1 10.470 -11 W HE3 7.370 -11 W HZ2 7.500 -11 W HZ3 7.370 -11 W HH2 6.740 -11 W C 173.600 -11 W CA 56.190 -11 W CB 31.190 -11 W N 110.620 -11 W NE1 130.000 -12 F H 9.250 -12 F HA 4.270 -12 F HB3 2.930 -12 F HB2 2.470 -12 F HD1 6.760 -12 F HD2 6.760 -12 F HE1 7.010 -12 F HE2 7.010 -12 F HZ 7.560 -12 F C 172.300 -12 F CA 59.290 -12 F CB 42.190 -12 F N 120.920 -13 N H 8.130 -13 N HA 4.820 -13 N HB2 2.550 -13 N HB3 2.450 -13 N HD21 7.540 -13 N HD22 7.320 -13 N C 174.000 -13 N CA 51.190 -13 N CB 39.090 -13 N N 126.020 -13 N ND2 112.700 -14 A H 9.070 -14 A HA 4.090 -14 A HB 1.590 -14 A C 178.500 -14 A CA 54.490 -14 A CB 18.490 -14 A N 128.020 -15 D H 7.980 -15 D HA 4.350 -15 D HB2 2.770 -15 D HB3 2.700 -15 D C 177.600 -15 D CA 56.590 -15 D CB 40.490 -15 D N 116.420 -16 K H 7.450 -16 K HA 4.210 -16 K HB3 1.600 -16 K HB2 1.090 -16 K HG2 1.420 -16 K HG3 1.350 -16 K HD2 1.670 -16 K HD3 1.650 -16 K HE2 3.010 -16 K HE3 2.970 -16 K C 177.200 -16 K CA 56.090 -16 K CG 24.990 -16 K CE 41.190 -16 K N 115.220 -17 G H 8.160 -17 G HA2 4.100 -17 G HA3 3.790 -17 G C 172.300 -17 G CA 46.190 -17 G N 106.920 -18 F H 6.660 -18 F HA 5.110 -18 F HB2 3.010 -18 F HB3 2.880 -18 F HD1 7.000 -18 F HD2 7.000 -18 F HE1 7.530 -18 F HE2 7.530 -18 F HZ 7.470 -18 F C 171.800 -18 F CA 54.590 -18 F N 111.720 -19 G H 8.040 -19 G C 170.300 -19 G CA 45.290 -19 G N 104.720 -20 F H 7.960 -20 F HA 5.290 -20 F HB3 2.590 -20 F HB2 2.230 -20 F HD1 6.790 -20 F HD2 6.790 -20 F HE1 7.350 -20 F HE2 7.350 -20 F HZ 7.240 -20 F C 174.500 -20 F CA 56.590 -20 F CB 45.190 -20 F N 114.320 -21 I H 9.430 -21 I HA 4.240 -21 I HB 0.940 -21 I HG2 0.120 -21 I HG12 1.210 -21 I HG13 0.350 -21 I HD1 -0.090 -21 I CA 59.290 -21 I CB 41.990 -21 I CG1 27.290 -21 I CG2 17.890 -21 I CD1 13.190 -21 I N 121.120 -22 T H 9.370 -22 T HA 5.170 -22 T HB 3.950 -22 T HG2 1.390 -22 T CA 59.290 -22 T CB 70.290 -23 P HA 4.770 -23 P HB2 2.450 -23 P HB3 2.360 -23 P HG2 2.300 -23 P HG3 1.860 -23 P HD2 4.510 -23 P HD3 3.850 -23 P C 177.400 -23 P CA 62.990 -23 P CB 33.590 -23 P CD 52.590 -24 D H 9.210 -24 D HA 4.660 -24 D HB2 2.770 -24 D HB3 2.500 -24 D C 176.400 -24 D CA 56.590 -24 D CB 40.290 -24 D N 122.520 -25 D H 7.980 -25 D HA 4.550 -25 D HB2 3.090 -25 D HB3 2.600 -25 D C 177.500 -25 D CA 53.590 -25 D N 116.420 -26 G H 7.690 -26 G HA2 4.180 -26 G HA3 3.900 -26 G C 174.600 -26 G CA 45.790 -26 G N 106.920 -27 S H 8.000 -27 S HA 4.370 -27 S HB2 4.190 -27 S HB3 3.950 -27 S C 172.400 -27 S CA 58.590 -27 S CB 62.890 -27 S N 115.420 -28 K H 7.720 -28 K HA 4.090 -28 K HB2 1.860 -28 K HB3 1.860 -28 K HG2 1.600 -28 K HG3 1.600 -28 K HD2 1.760 -28 K HD3 1.760 -28 K HE2 3.070 -28 K HE3 3.070 -28 K C 175.000 -28 K CA 56.890 -28 K CB 32.990 -28 K CG 24.090 -28 K CD 29.090 -28 K CE 42.190 -28 K N 116.520 -29 D H 7.930 -29 D HA 4.900 -29 D HB3 2.450 -29 D HB2 2.360 -29 D C 176.200 -29 D CA 55.290 -29 D N 117.420 -30 V H 9.300 -30 V HA 4.340 -30 V HB 1.660 -30 V HG1 1.030 -30 V HG2 0.840 -30 V C 174.600 -30 V CA 60.590 -30 V CG1 21.890 -30 V CG2 21.890 -30 V N 119.820 -31 F H 8.550 -31 F HA 3.710 -31 F HB2 2.860 -31 F HB3 2.740 -31 F HD1 6.770 -31 F HD2 6.770 -31 F HE1 7.010 -31 F HE2 7.010 -31 F HZ 6.960 -31 F C 172.500 -31 F CA 58.190 -31 F CB 40.190 -31 F N 129.120 -32 V H 7.770 -32 V HA 4.480 -32 V HB 1.450 -32 V HG1 0.600 -32 V HG2 0.470 -32 V C 170.300 -32 V CA 57.890 -32 V CB 34.090 -32 V N 123.720 -33 H H 8.720 -33 H HA 4.780 -33 H HB2 3.150 -33 H HB3 2.840 -33 H HD2 7.330 -33 H HE1 8.450 -33 H C 177.100 -33 H CA 55.490 -33 H CB 34.090 -33 H N 126.520 -34 F H 8.320 -34 F HA 4.140 -34 F HB2 3.310 -34 F HB3 2.990 -34 F HD1 7.160 -34 F HD2 7.160 -34 F HE1 7.360 -34 F HE2 7.360 -34 F HZ 7.450 -34 F C 175.900 -34 F CA 59.890 -34 F CB 37.190 -34 F N 122.520 -35 S H 7.590 -35 S HA 3.870 -35 S HB2 3.570 -35 S HB3 3.570 -35 S C 174.900 -35 S CA 59.890 -35 S CB 62.290 -35 S N 116.420 -36 A H 8.060 -36 A HA 4.460 -36 A HB 1.610 -36 A C 177.400 -36 A CA 52.290 -36 A CB 22.590 -36 A N 123.520 -37 I H 7.500 -37 I HA 3.890 -37 I HB 1.860 -37 I HG2 0.810 -37 I HG12 1.860 -37 I HG13 1.560 -37 I HD1 0.410 -37 I C 176.000 -37 I CA 62.590 -37 I CB 37.790 -37 I N 118.620 -38 Q H 9.020 -38 Q HA 4.360 -38 Q HB2 2.130 -38 Q HB3 1.790 -38 Q HG2 2.330 -38 Q HG3 2.300 -38 Q HE21 7.190 -38 Q HE22 6.850 -38 Q C 175.500 -38 Q CA 55.190 -38 Q CB 28.690 -38 Q CG 33.690 -38 Q N 126.520 -38 Q NE2 112.100 -39 N H 7.530 -39 N HB2 2.870 -39 N HB3 2.610 -39 N HD21 7.760 -39 N HD22 6.850 -39 N C 174.500 -39 N CA 53.290 -39 N CB 38.890 -39 N N 118.120 -39 N ND2 112.300 -40 D H 8.590 -40 D HA 4.510 -40 D HB2 2.700 -40 D HB3 2.630 -40 D C 176.400 -40 D CA 54.890 -40 D N 120.920 -41 G H 8.290 -41 G HA2 3.970 -41 G HA3 3.770 -41 G C 173.600 -41 G CA 45.190 -41 G N 108.320 -42 Y H 8.080 -42 Y HA 4.410 -42 Y HB2 2.950 -42 Y HB3 2.950 -42 Y HD1 7.060 -42 Y HD2 7.060 -42 Y HE1 6.720 -42 Y HE2 6.720 -42 Y C 175.900 -42 Y CA 58.190 -42 Y CB 38.290 -42 Y N 120.620 -43 K H 8.270 -43 K HA 4.190 -43 K HB2 1.460 -43 K HB3 1.400 -43 K HG2 1.860 -43 K HG3 1.860 -43 K HD2 1.710 -43 K HD3 1.710 -43 K HE2 3.110 -43 K HE3 3.010 -43 K C 173.900 -43 K CA 54.990 -43 K CB 31.790 -43 K CG 24.390 -43 K CD 28.390 -43 K CE 42.790 -43 K N 124.520 -44 S H 7.410 -44 S HA 3.980 -44 S HB2 3.500 -44 S HB3 3.430 -44 S C 171.600 -44 S CA 56.190 -44 S CB 63.790 -44 S N 113.220 -45 L H 5.850 -45 L HA 4.440 -45 L HB2 1.010 -45 L HB3 0.430 -45 L HG 0.780 -45 L HD1 0.480 -45 L HD2 0.290 -45 L C 174.000 -45 L CA 52.690 -45 L CB 44.890 -45 L CG 32.690 -45 L CD1 24.190 -45 L CD2 24.190 -45 L N 118.520 -46 D H 8.210 -46 D HA 4.890 -46 D HB2 2.620 -46 D HB3 2.370 -46 D C 175.400 -46 D CA 52.590 -46 D CB 43.790 -46 D N 119.520 -47 E H 8.660 -47 E HA 3.580 -47 E HB2 2.160 -47 E HB3 2.010 -47 E HG2 2.550 -47 E HG3 2.240 -47 E C 177.200 -47 E CA 57.990 -47 E CG 35.490 -47 E N 120.320 -48 G H 9.120 -48 G HA2 4.350 -48 G HA3 3.580 -48 G C 173.500 -48 G CA 45.190 -48 G N 113.020 -49 Q H 7.770 -49 Q HA 4.180 -49 Q HB2 2.210 -49 Q HB3 1.960 -49 Q HG2 2.370 -49 Q HG3 2.370 -49 Q HE21 7.550 -49 Q HE22 6.810 -49 Q C 175.500 -49 Q CA 56.290 -49 Q CB 30.290 -49 Q CG 33.690 -49 Q N 120.020 -49 Q NE2 111.000 -50 K H 8.790 -50 K HA 5.050 -50 K HB2 1.910 -50 K HB3 1.910 -50 K HG2 1.710 -50 K HG3 1.500 -50 K HD2 1.790 -50 K HD3 1.790 -50 K HE2 3.020 -50 K HE3 3.020 -50 K C 177.000 -50 K CA 56.290 -50 K CB 32.890 -50 K CG 24.990 -50 K CD 28.590 -50 K CE 42.090 -50 K N 126.020 -51 V H 8.630 -51 V HA 5.350 -51 V HB 2.170 -51 V HG1 0.620 -51 V HG2 0.520 -51 V C 174.200 -51 V CA 58.390 -51 V CB 36.790 -51 V CG1 22.190 -51 V CG2 17.590 -51 V N 114.920 -52 S H 9.140 -52 S HA 5.700 -52 S HB2 3.830 -52 S HB3 3.750 -52 S C 173.800 -52 S CA 55.790 -52 S CB 65.690 -52 S N 114.120 -53 F H 8.700 -53 F HA 5.280 -53 F HB2 3.270 -53 F HB3 3.200 -53 F HD1 6.840 -53 F HD2 6.840 -53 F HE1 6.770 -53 F HE2 6.770 -53 F HZ 6.960 -53 F C 172.700 -53 F CA 56.190 -53 F CB 40.190 -53 F N 116.720 -54 T H 8.990 -54 T HA 4.710 -54 T HB 4.200 -54 T HG2 1.150 -54 T C 174.400 -54 T CA 59.890 -54 T CB 70.390 -54 T CG2 22.490 -54 T N 109.820 -55 I H 8.660 -55 I HA 4.690 -55 I HB 1.820 -55 I HG2 0.950 -55 I HG12 1.720 -55 I HG13 1.160 -55 I HD1 1.010 -55 I C 175.500 -55 I CA 60.990 -55 I CB 38.990 -55 I CG1 27.990 -55 I CG2 17.890 -55 I CD1 13.590 -55 I N 120.320 -56 E H 9.180 -56 E HA 4.670 -56 E HB2 2.060 -56 E HB3 1.840 -56 E HG2 2.220 -56 E HG3 2.130 -56 E C 175.900 -56 E CA 54.190 -56 E CB 31.490 -56 E CG 35.190 -56 E N 127.320 -57 S H 8.770 -57 S HA 4.500 -57 S HB2 3.880 -57 S HB3 3.790 -57 S C 174.300 -57 S CA 57.990 -57 S N 117.820 -58 G H 7.820 -58 G HA2 4.300 -58 G HA3 3.930 -58 G C 174.500 -58 G CA 44.490 -58 G N 111.320 -59 A H 8.590 -59 A HA 4.130 -59 A HB 1.400 -59 A C 179.000 -59 A CA 54.290 -59 A CB 18.690 -59 A N 122.920 -60 K H 8.370 -60 K HA 4.370 -60 K HB2 1.800 -60 K HB3 1.530 -60 K HG2 1.270 -60 K HG3 1.150 -60 K HD2 1.500 -60 K HD3 1.500 -60 K HE2 2.820 -60 K HE3 2.820 -60 K CA 55.190 -60 K CG 24.690 -60 K CD 28.390 -60 K CE 42.090 -60 K N 114.620 -61 G H 7.510 -61 G HA2 4.360 -61 G HA3 3.830 -61 G CA 44.190 -62 P HA 4.890 -62 P HB2 2.320 -62 P HB3 1.940 -62 P HG2 2.240 -62 P HG3 2.090 -62 P HD2 3.740 -62 P HD3 3.680 -62 P C 175.500 -62 P CA 62.990 -62 P CB 32.690 -62 P CG 29.890 -62 P CD 55.990 -63 A H 8.790 -63 A HA 5.180 -63 A HB 1.510 -63 A C 175.100 -63 A CA 50.690 -63 A CB 21.990 -63 A N 125.420 -64 A H 8.900 -64 A HA 5.090 -64 A HB 0.950 -64 A C 177.300 -64 A CA 50.890 -64 A N 121.520 -65 G H 9.290 -65 G HA2 4.670 -65 G HA3 3.590 -65 G C 172.800 -65 G CA 43.490 -65 G N 108.120 -66 N H 9.220 -66 N HA 4.180 -66 N HB2 2.810 -66 N HB3 2.810 -66 N HD21 7.570 -66 N HD22 6.870 -66 N C 174.000 -66 N CA 54.290 -66 N CB 37.990 -66 N N 115.820 -66 N ND2 114.400 -67 V H 8.190 -67 V HA 4.680 -67 V HB 1.820 -67 V HG1 0.680 -67 V HG2 0.680 -67 V C 175.900 -67 V CA 63.290 -67 V CB 30.990 -67 V CG1 21.390 -67 V CG2 21.390 -67 V N 117.520 -68 T H 9.050 -68 T HA 4.760 -68 T HB 4.160 -68 T HG2 1.130 -68 T C 173.800 -68 T CA 59.590 -68 T CB 71.690 -68 T N 120.020 -69 S H 8.810 -69 S HA 4.660 -69 S HB3 3.930 -69 S HB2 3.830 -69 S CA 59.290 -69 S CB 63.190 -69 S N 118.920 -70 L H 8.000 -70 L HA 4.260 -70 L HB2 1.390 -70 L HB3 1.390 -70 L HG 1.610 -70 L HD1 0.890 -70 L HD2 0.890 -70 L CG 27.790 -70 L CD1 26.390 -70 L CD2 24.290 - -S2 -24 0.842794566734 D -63 0.922321012813 A - -pH -6.00 diff --git a/train_model/shifts/R079_bmr5244.tab b/train_model/shifts/R079_bmr5244.tab deleted file mode 100644 index 7c89ddb..0000000 --- a/train_model/shifts/R079_bmr5244.tab +++ /dev/null @@ -1,766 +0,0 @@ -DATA SEQUENCE TRINLTLVSELADQHLMAEYRELPRVFGAVRKHVANGKRVRDFKISPTFILGAGHVTFFYDKLEFLRKRQIELIAECLKRGFNIKDTTVQDISDIPQEFRGDYIPHEASIAISQARLDEKIAQRPTWYKYYGKAIYA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -2 T CA 63.350 -2 T CB 70.300 -2 T C 171.190 -3 R N 129.400 -3 R H 8.250 -3 R CA 54.590 -3 R HA 4.590 -3 R CB 31.310 -3 R C 173.020 -4 I N 131.280 -4 I H 11.490 -4 I CA 58.740 -4 I CB 36.240 -4 I C 176.650 -5 N N 124.620 -5 N H 9.070 -5 N CA 51.560 -5 N HA 4.610 -5 N CB 41.110 -5 N C 172.160 -6 L N 109.910 -6 L H 7.750 -6 L CA 52.670 -6 L HA 3.820 -6 L CB 44.640 -6 L C 177.560 -7 T N 108.700 -7 T H 7.000 -7 T CA 61.430 -7 T HA 4.070 -7 T CB 68.990 -7 T C 174.690 -8 L N 120.160 -8 L H 8.300 -8 L CA 55.970 -8 L HA 4.210 -8 L CB 41.270 -8 L C 180.310 -9 V N 127.140 -9 V H 9.060 -9 V CA 65.890 -9 V HA 3.600 -9 V C 177.700 -10 S N 109.980 -10 S H 8.020 -10 S CA 60.410 -10 S HA 4.070 -10 S C 175.150 -11 E N 118.720 -11 E H 7.420 -11 E CA 55.920 -11 E HA 4.440 -11 E CB 30.430 -11 E C 176.120 -12 L N 121.470 -12 L H 7.410 -12 L CA 55.680 -12 L HA 4.450 -12 L CB 43.690 -12 L C 178.650 -13 A N 124.870 -13 A H 10.380 -13 A CA 53.590 -13 A CB 18.700 -13 A C 178.840 -14 D N 124.170 -14 D H 10.440 -14 D CA 59.040 -14 D HA 4.360 -14 D CB 40.160 -14 D C 178.520 -15 Q N 114.200 -15 Q H 9.280 -15 Q CA 61.030 -15 Q HA 3.950 -15 Q CB 26.530 -15 Q C 180.300 -16 H N 119.000 -16 H H 7.190 -16 H CA 58.320 -16 H CB 32.380 -16 H C 178.010 -17 L N 124.250 -17 L H 9.050 -17 L CA 58.620 -17 L HA 4.260 -17 L CB 40.470 -17 L C 177.160 -18 M N 115.120 -18 M H 8.240 -18 M CA 57.360 -18 M HA 4.420 -18 M CB 31.080 -18 M C 178.400 -19 A N 118.730 -19 A H 7.580 -19 A CA 55.420 -19 A HA 4.230 -19 A CB 17.600 -19 A C 178.300 -20 E N 120.560 -20 E H 7.980 -20 E CA 60.840 -20 E HA 4.240 -20 E CB 28.460 -20 E C 178.530 -21 Y N 117.840 -21 Y H 8.420 -21 Y CA 60.960 -21 Y HA 4.260 -21 Y CB 38.320 -21 Y C 177.360 -22 R N 116.230 -22 R H 7.730 -22 R CA 58.570 -22 R HA 3.730 -22 R CB 30.610 -22 R C 178.420 -23 E N 117.730 -23 E H 8.550 -23 E CA 58.430 -23 E HA 3.560 -23 E CB 30.540 -24 L H 8.890 -24 L CA 61.540 -24 L HA 3.900 -24 L CB 39.230 -25 P CA 65.370 -25 P CB 30.690 -25 P C 178.630 -26 R N 117.350 -26 R H 8.050 -26 R CA 58.030 -26 R HA 4.460 -26 R CB 27.940 -26 R C 179.210 -27 V N 118.180 -27 V H 8.180 -27 V CA 66.840 -27 V HA 3.510 -27 V CB 30.590 -27 V C 177.460 -28 F N 115.370 -28 F H 6.380 -28 F CA 59.310 -28 F HA 4.190 -28 F C 178.110 -29 G N 102.490 -29 G H 7.470 -29 G CA 47.540 -29 G HA3 3.760 -29 G HA2 3.930 -29 G C 176.280 -30 A N 124.730 -30 A H 7.880 -30 A CA 54.800 -30 A HA 3.940 -30 A CB 17.390 -30 A C 179.860 -31 V N 117.310 -31 V H 7.860 -31 V CA 67.500 -31 V HA 2.960 -31 V CB 30.420 -31 V C 177.350 -32 R N 118.170 -32 R H 8.170 -32 R CA 61.560 -32 R HA 4.210 -32 R CB 29.440 -32 R C 179.290 -33 K N 119.710 -33 K H 7.520 -33 K CA 59.610 -33 K HA 3.940 -33 K CB 30.960 -33 K C 178.870 -34 H N 119.020 -34 H H 7.760 -34 H CA 59.750 -34 H HA 4.720 -34 H CB 30.330 -34 H C 179.540 -35 V N 121.980 -35 V H 8.970 -35 V CA 66.150 -35 V HA 3.890 -35 V CB 31.160 -35 V C 180.960 -36 A N 124.840 -36 A H 8.040 -36 A CA 54.920 -36 A HA 4.220 -36 A CB 17.180 -36 A C 178.620 -37 N N 115.100 -37 N H 7.550 -37 N CA 53.110 -37 N HA 4.720 -37 N C 175.520 -38 G N 107.820 -38 G H 8.160 -38 G CA 46.350 -38 G HA3 3.860 -38 G HA2 4.200 -38 G C 174.970 -39 K N 118.660 -39 K H 8.080 -39 K CA 55.360 -39 K HA 4.450 -39 K CB 32.690 -39 K C 175.480 -40 R N 120.530 -40 R H 9.240 -40 R CA 53.570 -40 R CB 32.230 -40 R C 177.510 -41 V N 123.290 -41 V H 8.440 -41 V CA 67.570 -41 V HA 3.540 -41 V CB 30.680 -41 V C 178.100 -42 R N 114.440 -42 R H 7.950 -42 R CA 57.060 -42 R HA 4.290 -42 R CB 28.320 -42 R C 176.310 -43 D N 119.110 -43 D H 7.930 -43 D CA 56.150 -43 D HA 4.340 -43 D CB 41.260 -43 D C 175.080 -44 F N 117.960 -44 F H 7.630 -44 F CA 57.890 -44 F HA 4.560 -44 F CB 41.380 -44 F C 174.350 -45 K N 123.500 -45 K H 8.680 -45 K CA 55.060 -45 K HA 4.350 -45 K CB 29.760 -45 K C 174.870 -46 I N 127.160 -46 I H 8.110 -46 I CA 61.650 -46 I HA 3.660 -46 I CB 37.920 -47 S H 8.580 -47 S CA 56.620 -47 S HA 4.560 -47 S CB 63.840 -48 P CA 64.400 -48 P CB 31.560 -48 P C 176.420 -49 T N 108.020 -49 T H 7.300 -49 T CA 59.280 -49 T CB 71.490 -49 T C 172.560 -50 F N 126.170 -50 F H 8.040 -50 F CA 60.410 -50 F CB 38.440 -50 F C 173.310 -51 I N 120.820 -51 I H 5.280 -51 I CA 58.790 -51 I HA 4.090 -51 I CB 41.130 -51 I C 174.060 -52 L N 119.040 -52 L H 8.210 -52 L CA 54.630 -52 L HA 4.080 -52 L C 177.410 -53 G N 108.250 -53 G H 7.910 -53 G CA 44.870 -53 G HA3 3.800 -53 G HA2 3.940 -53 G C 173.700 -54 A N 126.980 -54 A H 8.560 -54 A CA 54.740 -54 A HA 4.640 -54 A C 178.980 -55 G N 110.220 -55 G H 8.840 -55 G CA 45.740 -55 G HA3 3.840 -55 G HA2 4.090 -55 G C 174.900 -56 H N 122.140 -56 H H 8.280 -56 H CA 60.720 -56 H HA 3.910 -56 H CB 29.900 -56 H C 174.650 -57 V N 114.430 -57 V H 8.110 -57 V CA 67.140 -57 V HA 3.550 -57 V CB 30.670 -57 V C 177.890 -58 T N 113.630 -58 T H 7.240 -58 T CA 64.520 -58 T HA 2.140 -58 T CB 68.340 -58 T C 175.110 -59 F N 118.750 -59 F H 7.500 -59 F CA 60.660 -59 F HA 3.870 -59 F CB 38.440 -59 F C 174.250 -60 F N 110.150 -60 F H 7.660 -60 F CA 59.590 -60 F HA 4.010 -60 F CB 39.420 -60 F C 176.650 -61 Y N 120.070 -61 Y H 8.250 -61 Y CA 58.710 -61 Y CB 36.140 -61 Y C 174.090 -62 D N 108.890 -62 D H 7.300 -62 D CA 52.650 -62 D HA 4.250 -62 D CB 40.140 -62 D C 176.590 -63 K N 120.810 -63 K H 7.920 -63 K CA 55.280 -63 K HA 4.340 -63 K CB 32.860 -63 K C 178.940 -64 L N 114.970 -64 L H 8.590 -64 L CA 59.040 -64 L HA 4.280 -64 L CB 41.580 -64 L C 179.380 -65 E N 118.190 -65 E H 8.060 -65 E CA 58.260 -65 E CB 28.080 -65 E C 178.560 -66 F N 120.860 -66 F H 7.460 -66 F CA 62.090 -66 F HA 4.460 -66 F CB 38.980 -66 F C 178.430 -67 L N 116.820 -67 L H 7.890 -67 L CA 57.690 -67 L HA 3.850 -67 L CB 40.590 -67 L C 177.840 -68 R N 121.790 -68 R H 8.720 -68 R CA 60.730 -68 R HA 3.980 -68 R CB 29.900 -68 R C 177.620 -69 K N 115.380 -69 K H 7.860 -69 K CA 60.520 -69 K HA 3.870 -69 K CB 31.590 -69 K C 179.690 -70 R N 121.380 -70 R H 7.990 -70 R CA 59.790 -70 R HA 3.900 -70 R CB 31.440 -70 R C 177.920 -71 Q N 121.710 -71 Q H 8.940 -71 Q CA 59.460 -71 Q HA 4.240 -71 Q CB 26.600 -71 Q C 178.490 -72 I N 118.080 -72 I H 7.640 -72 I CA 66.340 -72 I HA 3.530 -72 I CB 37.830 -72 I C 179.270 -73 E N 118.380 -73 E H 7.250 -73 E CA 59.490 -73 E HA 4.110 -73 E CB 29.640 -73 E C 180.100 -74 L N 122.490 -74 L H 9.170 -74 L CA 58.890 -74 L HA 3.930 -74 L CB 41.960 -74 L C 179.440 -75 I N 119.810 -75 I H 8.680 -75 I CA 66.450 -75 I CB 38.380 -75 I C 177.350 -76 A N 118.630 -76 A H 7.570 -76 A CA 55.450 -76 A HA 3.980 -76 A CB 17.600 -76 A C 180.850 -77 E N 120.320 -77 E H 8.260 -77 E CA 58.500 -77 E HA 4.070 -77 E CB 28.030 -77 E C 178.160 -78 C N 118.270 -78 C H 8.360 -78 C CA 65.060 -78 C CB 26.850 -78 C C 177.190 -79 L N 117.130 -79 L H 7.890 -79 L CA 57.820 -79 L HA 3.980 -79 L CB 40.190 -79 L C 181.530 -80 K N 124.030 -80 K H 8.140 -80 K CA 59.790 -80 K HA 3.900 -80 K CB 32.050 -80 K C 178.430 -81 R N 114.150 -81 R H 7.120 -81 R CA 56.500 -81 R HA 3.600 -81 R C 175.550 -82 G N 106.380 -82 G H 7.590 -82 G CA 45.830 -82 G HA3 3.630 -82 G HA2 3.900 -82 G C 174.860 -83 F N 118.590 -83 F H 7.720 -83 F CA 54.480 -83 F HA 4.670 -83 F CB 37.350 -83 F C 176.150 -84 N N 123.070 -84 N H 8.830 -84 N CA 52.880 -84 N HA 4.470 -84 N CB 37.190 -84 N C 175.220 -85 I N 116.220 -85 I H 7.400 -85 I CA 60.260 -85 I HA 4.330 -85 I CB 37.960 -85 I C 176.070 -86 K N 120.540 -86 K H 8.580 -86 K CA 57.710 -86 K HA 4.240 -86 K CB 32.550 -86 K C 176.670 -87 D N 116.730 -87 D H 7.480 -87 D CA 53.730 -87 D HA 4.520 -87 D CB 41.230 -87 D C 177.230 -88 T N 115.380 -88 T H 8.750 -88 T CA 61.330 -88 T HA 4.400 -88 T CB 68.580 -88 T C 173.270 -89 T N 115.910 -89 T H 7.970 -89 T CA 61.200 -89 T HA 4.450 -89 T CB 70.920 -89 T C 173.620 -90 V N 125.600 -90 V H 8.540 -90 V CA 61.400 -90 V HA 3.880 -90 V CB 31.720 -90 V C 175.150 -91 Q N 127.120 -91 Q H 8.590 -91 Q CA 56.860 -91 Q HA 3.880 -91 Q CB 29.130 -91 Q C 174.790 -92 D N 122.670 -92 D H 8.320 -92 D CA 54.230 -92 D HA 4.440 -92 D CB 40.960 -92 D C 176.800 -93 I N 118.390 -93 I H 8.230 -93 I CA 60.560 -93 I HA 4.440 -93 I CB 37.540 -93 I C 176.550 -94 S N 117.530 -94 S H 8.450 -94 S CA 61.790 -94 S CB 63.150 -94 S C 173.800 -95 D N 117.680 -95 D H 8.930 -95 D CA 54.330 -95 D HA 4.310 -95 D CB 39.710 -96 I H 7.700 -96 I CA 59.380 -96 I HA 4.150 -96 I CB 38.590 -97 P CA 64.590 -97 P CB 32.630 -97 P C 176.820 -98 Q N 123.060 -98 Q H 8.840 -98 Q CA 59.550 -98 Q CB 28.270 -98 Q C 178.420 -99 E N 117.070 -99 E H 8.980 -99 E CA 58.540 -99 E HA 4.190 -99 E CB 27.810 -99 E C 176.640 -100 F N 115.770 -100 F H 7.950 -100 F CA 59.890 -100 F CB 39.400 -100 F C 178.820 -101 R N 120.990 -101 R H 7.920 -101 R CA 55.970 -101 R C 174.660 -102 G N 106.730 -102 G H 7.120 -102 G CA 45.190 -102 G HA3 4.080 -102 G HA2 4.370 -102 G C 174.230 -103 D N 122.060 -103 D H 8.740 -103 D CA 52.830 -103 D HA 5.040 -103 D CB 43.620 -103 D C 174.930 -104 Y N 120.460 -104 Y H 9.370 -104 Y CA 57.360 -104 Y HA 4.700 -104 Y CB 40.630 -105 I H 8.070 -105 I CA 57.430 -105 I HA 4.210 -105 I CB 37.740 -106 P CA 62.110 -106 P CB 31.810 -106 P C 176.400 -107 H N 120.160 -107 H H 8.100 -107 H CA 56.300 -107 H HA 4.590 -107 H CB 30.990 -107 H C 176.730 -108 E N 124.520 -108 E H 9.020 -108 E CA 60.760 -108 E HA 4.590 -108 E CB 28.850 -108 E C 178.960 -109 A N 122.730 -109 A H 9.850 -109 A CA 55.440 -109 A HA 4.220 -109 A C 180.970 -110 S N 115.100 -110 S H 7.580 -110 S CA 61.780 -110 S HA 4.400 -110 S C 175.400 -111 I N 122.420 -111 I H 7.760 -111 I CA 66.220 -111 I HA 3.880 -111 I CB 37.330 -111 I C 177.450 -112 A N 119.920 -112 A H 7.960 -112 A CA 55.410 -112 A HA 4.220 -112 A CB 17.300 -112 A C 181.320 -113 I N 119.760 -113 I H 7.520 -113 I CA 65.090 -113 I CB 37.550 -113 I C 178.410 -114 S N 114.950 -114 S H 7.650 -114 S CA 61.490 -114 S HA 4.200 -114 S CB 63.260 -114 S C 178.010 -115 Q N 119.400 -115 Q H 9.110 -115 Q CA 58.170 -115 Q HA 3.820 -115 Q CB 28.780 -115 Q C 177.300 -116 A N 119.990 -116 A H 8.240 -116 A CA 55.130 -116 A HA 4.210 -116 A CB 17.360 -116 A C 180.360 -117 R N 117.820 -117 R H 7.310 -117 R CA 57.980 -117 R HA 4.200 -117 R CB 28.240 -117 R C 178.010 -118 L N 118.810 -118 L H 7.120 -118 L CA 58.340 -118 L HA 3.590 -118 L CB 39.530 -118 L C 179.390 -119 D N 119.000 -119 D H 8.690 -119 D CA 57.720 -119 D HA 4.180 -119 D CB 39.770 -119 D C 179.610 -120 E N 121.840 -120 E H 8.180 -120 E CA 59.180 -120 E HA 4.030 -120 E CB 29.110 -120 E C 179.170 -121 K N 117.950 -121 K H 7.700 -121 K CA 58.310 -121 K HA 4.060 -121 K CB 30.590 -121 K C 180.300 -122 I N 121.160 -122 I H 7.950 -122 I CA 64.810 -122 I HA 3.390 -122 I CB 36.660 -122 I C 177.850 -123 A N 117.750 -123 A H 7.780 -123 A CA 54.180 -123 A HA 4.080 -123 A CB 17.710 -123 A C 179.610 -124 Q N 114.690 -124 Q H 7.410 -124 Q CA 57.880 -124 Q HA 4.160 -124 Q CB 29.020 -125 R H 7.590 -125 R CA 54.460 -125 R HA 4.730 -125 R CB 30.700 -126 P CA 66.660 -126 P CB 31.500 -126 P C 178.310 -127 T N 104.600 -127 T H 7.860 -127 T CA 62.870 -127 T HA 4.360 -127 T C 174.450 -128 W N 122.600 -128 W H 8.020 -128 W CA 59.810 -128 W HA 4.330 -128 W C 177.450 -129 Y N 114.800 -129 Y H 6.900 -129 Y CA 60.850 -129 Y CB 41.130 -129 Y C 174.480 -130 K N 119.370 -130 K H 8.730 -130 K CA 53.820 -130 K HA 4.450 -130 K CB 37.620 -130 K C 174.540 -131 Y N 122.030 -131 Y H 9.400 -131 Y CA 58.770 -131 Y HA 4.730 -131 Y CB 41.640 -131 Y C 176.680 -132 Y N 133.250 -132 Y H 11.370 -132 Y CA 60.080 -132 Y C 177.590 -133 G N 103.070 -133 G H 9.950 -133 G CA 46.320 -133 G HA3 3.480 -133 G HA2 4.190 -133 G C 173.930 -134 K N 120.480 -134 K H 7.800 -134 K CA 54.970 -134 K HA 4.660 -134 K CB 33.860 -134 K C 176.550 -135 A N 130.250 -135 A H 9.130 -135 A CA 52.390 -135 A CB 16.580 -135 A C 177.930 -136 I N 114.580 -136 I H 6.930 -136 I CA 62.460 -136 I HA 4.260 -136 I CB 37.820 -136 I C 176.850 -137 Y N 123.130 -137 Y H 8.990 -137 Y CA 58.860 -137 Y HA 4.460 -137 Y CB 37.820 -138 A H 7.290 -138 A HA 4.050 - -S2 -59 0.892633382748 F -88 0.677101231155 T -131 0.720785952575 Y - -pH -6.50 diff --git a/train_model/shifts/R080_bmr4342.tab b/train_model/shifts/R080_bmr4342.tab deleted file mode 100644 index da2bdba..0000000 --- a/train_model/shifts/R080_bmr4342.tab +++ /dev/null @@ -1,1346 +0,0 @@ -DATA SEQUENCE PMDETTYERLAEETLDSLAEFFEDLADKPYTFEDYDVSFGSGVLTVKLGGDLGTYVINKQTPNKQIWLSSPSSGPKRYDWTGKNWVYSHDGVSLHELLAAELTKALKTKLDLSSLAYSGKDA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -89 P CD 50.370 -89 P CA 62.470 -89 P HA 4.450 -89 P CB 31.970 -89 P HB2 2.300 -89 P HB3 2.300 -89 P CG 26.770 -89 P HG2 1.950 -89 P HG3 1.950 -89 P HD2 3.620 -89 P HD3 3.270 -90 M N 121.400 -90 M H 8.670 -90 M CA 55.570 -90 M HA 4.540 -90 M CB 34.670 -90 M HB2 2.120 -90 M HB3 2.120 -90 M CG 31.570 -90 M HG2 2.660 -90 M HG3 2.510 -91 D N 122.200 -91 D H 8.200 -91 D CA 52.770 -91 D HA 4.750 -91 D CB 41.670 -91 D HB2 3.090 -91 D HB3 2.770 -92 E N 120.400 -92 E H 8.840 -92 E CA 60.870 -92 E HA 3.970 -92 E CB 29.870 -92 E HB2 2.150 -92 E HB3 2.150 -92 E CG 36.970 -92 E HG2 2.350 -92 E HG3 2.350 -93 T N 114.500 -93 T H 8.210 -93 T CA 65.870 -93 T HA 4.030 -93 T CB 68.270 -93 T HB 4.190 -93 T HG2 1.260 -93 T CG2 21.070 -93 T C 177.790 -94 T N 120.400 -94 T H 8.250 -94 T CA 66.470 -94 T HA 3.840 -94 T CB 68.470 -94 T HB 4.120 -94 T HG2 1.130 -94 T CG2 21.270 -95 Y N 120.400 -95 Y H 8.160 -95 Y CA 62.270 -95 Y HA 3.870 -95 Y CB 37.470 -95 Y HB2 3.190 -95 Y HB3 3.030 -95 Y HD1 7.160 -95 Y HD2 7.160 -95 Y HE1 6.680 -95 Y HE2 6.680 -95 Y CD1 132.270 -95 Y CE1 117.470 -96 E N 118.100 -96 E H 8.360 -96 E CA 59.870 -96 E HA 3.470 -96 E CB 29.170 -96 E HB2 2.000 -96 E HB3 2.000 -96 E CG 36.270 -96 E HG2 2.420 -96 E HG3 2.120 -96 E C 175.490 -97 R N 117.600 -97 R H 7.350 -97 R CA 58.970 -97 R HA 4.060 -97 R CB 29.870 -97 R HB2 1.860 -97 R HB3 1.860 -97 R CG 27.470 -97 R HG2 1.710 -97 R HG3 1.570 -97 R CD 43.070 -97 R HD2 3.270 -97 R HD3 3.160 -97 R C 178.390 -98 L N 119.000 -98 L H 7.960 -98 L CA 57.570 -98 L HA 3.710 -98 L CB 42.070 -98 L HB2 1.250 -98 L HB3 0.450 -98 L CG 26.170 -98 L HG 1.200 -98 L HD1 -0.160 -98 L HD2 -0.600 -98 L CD1 22.070 -98 L CD2 24.070 -98 L C 178.390 -99 A N 123.900 -99 A H 9.170 -99 A CA 55.670 -99 A HA 3.620 -99 A HB 0.740 -99 A CB 17.570 -99 A C 173.390 -100 E N 118.100 -100 E H 8.130 -100 E CA 59.970 -100 E HA 3.940 -100 E CB 28.870 -100 E HB2 2.270 -100 E HB3 2.140 -100 E CG 35.970 -100 E HG2 2.410 -100 E HG3 2.410 -100 E C 178.990 -101 E N 117.800 -101 E H 8.410 -101 E CA 59.770 -101 E HA 4.170 -101 E CB 30.870 -101 E HB2 2.390 -101 E HB3 2.190 -101 E CG 36.970 -101 E HG2 2.710 -101 E HG3 2.710 -101 E C 176.690 -102 T N 115.900 -102 T H 8.170 -102 T CA 68.070 -102 T HA 3.950 -102 T CB 69.070 -102 T HB 4.270 -102 T HG2 1.120 -102 T HG1 5.580 -102 T CG2 19.470 -103 L N 122.800 -103 L H 8.460 -103 L CA 58.370 -103 L HA 3.820 -103 L CB 41.270 -103 L HB2 1.980 -103 L HB3 1.420 -103 L CG 27.570 -103 L HG 1.630 -103 L HD1 0.730 -103 L HD2 0.610 -103 L CD1 25.870 -103 L CD2 22.770 -104 D N 120.000 -104 D H 9.040 -104 D CA 57.470 -104 D HA 4.280 -104 D CB 41.070 -104 D HB2 2.870 -104 D HB3 2.680 -104 D C 177.290 -105 S N 112.200 -105 S H 7.270 -105 S CA 60.970 -105 S HA 4.330 -105 S CB 63.570 -105 S HB2 4.240 -105 S HB3 4.140 -105 S C 178.390 -106 L N 118.900 -106 L H 7.520 -106 L CA 57.970 -106 L HA 4.000 -106 L CB 42.570 -106 L HB2 1.910 -106 L HB3 1.190 -106 L CG 26.670 -106 L HG 1.770 -106 L HD1 0.530 -106 L HD2 0.420 -106 L CD1 24.570 -106 L CD2 25.170 -106 L C 178.290 -107 A N 122.300 -107 A H 8.900 -107 A CA 56.270 -107 A HA 3.760 -107 A HB 0.850 -107 A CB 17.370 -108 E N 117.500 -108 E H 7.750 -108 E CA 59.370 -108 E HA 3.990 -108 E CB 29.470 -108 E HB2 2.190 -108 E HB3 2.190 -108 E CG 36.470 -108 E HG2 2.450 -108 E HG3 2.270 -108 E C 178.990 -109 F N 120.900 -109 F H 7.640 -109 F CA 61.170 -109 F HA 4.170 -109 F CB 39.170 -109 F HB2 3.150 -109 F HB3 3.150 -109 F HD1 6.490 -109 F HD2 6.490 -109 F HE1 6.760 -109 F HE2 6.760 -109 F CD1 130.770 -109 F CE1 129.270 -109 F CZ 127.870 -109 F HZ 6.860 -109 F C 178.690 -110 F N 116.700 -110 F H 8.780 -110 F CA 62.770 -110 F HA 4.130 -110 F CB 37.870 -110 F HB2 3.270 -110 F HB3 2.810 -110 F HD1 7.620 -110 F HD2 7.620 -110 F HE1 6.990 -110 F HE2 6.990 -110 F CD1 131.970 -110 F CE1 128.570 -110 F CZ 126.570 -110 F HZ 6.790 -110 F C 177.490 -111 E N 124.500 -111 E H 9.230 -111 E CA 59.970 -111 E HA 4.220 -111 E CB 28.970 -111 E HB2 2.110 -111 E HB3 2.110 -111 E CG 35.870 -111 E HG2 2.520 -111 E HG3 2.290 -112 D N 120.000 -112 D H 7.740 -112 D CA 56.270 -112 D HA 4.420 -112 D CB 41.170 -112 D HB2 2.710 -112 D HB3 2.580 -112 D C 179.490 -113 L N 115.600 -113 L H 7.230 -113 L CA 55.570 -113 L HA 3.810 -113 L CB 41.070 -113 L HB2 1.590 -113 L HB3 1.230 -113 L CG 26.170 -113 L HG 1.510 -113 L HD1 0.700 -113 L HD2 0.590 -113 L CD1 24.370 -113 L CD2 23.070 -113 L C 177.090 -114 A N 120.000 -114 A H 7.230 -114 A CA 55.170 -114 A HA 3.630 -114 A HB 1.630 -114 A CB 18.470 -114 A C 178.390 -115 D N 113.100 -115 D H 7.490 -115 D CA 53.170 -115 D HA 4.580 -115 D CB 40.470 -115 D HB2 2.720 -115 D HB3 2.630 -115 D C 177.490 -116 K N 118.900 -116 K H 7.010 -116 K CA 52.070 -116 K HA 4.250 -116 K CB 30.670 -116 K HB2 1.180 -116 K HB3 0.530 -116 K CG 24.570 -116 K HG2 1.370 -116 K HG3 1.370 -116 K CD 25.070 -116 K HD2 1.390 -116 K HD3 1.390 -116 K HE2 2.980 -116 K HE3 2.730 -116 K C 176.590 -117 P CD 50.370 -117 P CA 64.170 -117 P HA 4.370 -117 P CB 31.370 -117 P HB2 2.320 -117 P HB3 1.990 -117 P CG 27.070 -117 P HG2 1.650 -117 P HG3 1.460 -117 P HD2 3.710 -117 P HD3 3.400 -118 Y N 109.500 -118 Y H 5.880 -118 Y CA 54.570 -118 Y HA 4.570 -118 Y CB 37.070 -118 Y HB2 3.450 -118 Y HB3 2.810 -118 Y HD1 6.900 -118 Y HD2 6.900 -118 Y HE1 6.700 -118 Y HE2 6.700 -118 Y CD1 132.370 -118 Y CE1 117.470 -118 Y C 176.090 -119 T N 111.600 -119 T H 6.890 -119 T CA 59.370 -119 T HA 4.460 -119 T CB 70.470 -119 T HB 3.770 -119 T HG2 0.540 -119 T CG2 22.970 -119 T C 175.390 -120 F N 123.100 -120 F H 8.990 -120 F CA 56.570 -120 F HA 4.780 -120 F CB 40.370 -120 F HB2 3.690 -120 F HB3 3.260 -120 F HD1 7.410 -120 F HD2 7.410 -120 F HE1 7.410 -120 F HE2 7.410 -120 F CD1 129.970 -120 F CE1 129.970 -120 F CZ 129.970 -120 F HZ 7.410 -120 F C 175.490 -121 E N 120.300 -121 E H 9.280 -121 E CA 59.170 -121 E HA 4.220 -121 E CB 29.470 -121 E HB2 2.150 -121 E HB3 2.150 -121 E CG 35.970 -121 E HG2 2.400 -121 E HG3 2.400 -122 D N 113.900 -122 D H 9.210 -122 D CA 52.470 -122 D HA 4.640 -122 D CB 37.870 -122 D HB2 2.920 -122 D HB3 2.610 -122 D C 176.390 -123 Y N 122.300 -123 Y H 7.270 -123 Y CA 58.370 -123 Y HA 4.600 -123 Y CB 39.970 -123 Y HB2 3.190 -123 Y HB3 2.920 -123 Y HD1 7.200 -123 Y HD2 7.200 -123 Y HE1 6.530 -123 Y HE2 6.530 -123 Y CD1 132.270 -123 Y CE1 115.570 -123 Y HH 9.030 -123 Y C 174.590 -124 D N 128.600 -124 D H 8.820 -124 D CA 54.370 -124 D HA 4.780 -124 D CB 45.970 -124 D HB2 2.530 -124 D HB3 2.390 -124 D C 176.090 -125 V N 124.200 -125 V H 8.190 -125 V CA 60.370 -125 V HA 4.660 -125 V CB 34.170 -125 V HB 1.910 -125 V HG1 0.850 -125 V HG2 0.790 -125 V CG1 21.270 -125 V CG2 22.570 -125 V C 172.890 -126 S N 121.400 -126 S H 8.880 -126 S CA 56.670 -126 S HA 4.850 -126 S CB 65.170 -126 S HB2 3.790 -126 S HB3 3.790 -127 F N 126.400 -127 F H 9.020 -127 F CA 54.270 -127 F HA 5.940 -127 F CB 41.370 -127 F HB2 3.060 -127 F HB3 2.940 -127 F HD1 7.240 -127 F HD2 7.240 -127 F HE1 7.320 -127 F HE2 7.320 -127 F CD1 129.870 -127 F CE1 128.970 -127 F HZ 7.420 -127 F C 172.790 -128 G N 114.800 -128 G H 8.140 -128 G CA 45.470 -128 G HA2 3.890 -128 G HA3 3.760 -129 S N 117.900 -129 S H 8.720 -129 S CA 58.370 -129 S HA 3.980 -129 S CB 61.770 -129 S HB2 3.860 -129 S HB3 3.860 -130 G N 106.200 -130 G H 8.710 -130 G CA 45.770 -130 G HA2 4.090 -130 G HA3 3.520 -130 G C 174.590 -131 V N 118.900 -131 V H 7.690 -131 V CA 61.870 -131 V HA 4.500 -131 V CB 34.170 -131 V HB 2.100 -131 V HG1 0.870 -131 V HG2 0.820 -131 V CG1 21.270 -131 V CG2 21.270 -131 V C 172.390 -132 L N 133.100 -132 L H 9.610 -132 L CA 53.470 -132 L HA 5.340 -132 L CB 44.470 -132 L HB2 2.100 -132 L HB3 1.230 -132 L CG 26.970 -132 L HG 1.180 -132 L HD1 0.700 -132 L HD2 0.700 -132 L CD1 21.570 -132 L CD2 21.570 -133 T N 124.500 -133 T H 9.240 -133 T CA 61.670 -133 T HA 5.050 -133 T CB 69.570 -133 T HB 4.000 -133 T HG2 1.020 -133 T CG2 21.270 -134 V N 127.800 -134 V H 9.170 -134 V CA 60.670 -134 V HA 4.280 -134 V CB 33.670 -134 V HB 1.590 -134 V HG1 0.430 -134 V HG2 -0.190 -134 V CG1 20.370 -134 V CG2 18.070 -134 V C 173.690 -135 K N 130.300 -135 K H 8.900 -135 K CA 54.970 -135 K HA 4.570 -135 K CB 33.070 -135 K HB2 1.800 -135 K HB3 1.800 -135 K CG 25.170 -135 K HG2 1.350 -135 K HG3 1.210 -135 K CD 29.970 -135 K HD2 1.660 -135 K HD3 1.660 -135 K CE 42.370 -135 K HE2 3.050 -135 K HE3 3.050 -135 K C 174.090 -136 L N 123.600 -136 L H 8.490 -136 L CA 56.870 -136 L HA 4.430 -136 L CB 43.670 -136 L HB2 2.270 -136 L HB3 1.510 -136 L CG 27.170 -136 L HG 1.910 -136 L HD1 1.040 -136 L HD2 0.920 -136 L CD1 22.870 -136 L CD2 26.270 -136 L C 174.890 -137 G N 102.800 -137 G H 7.570 -137 G CA 42.470 -137 G HA2 4.420 -137 G HA3 3.370 -137 G C 177.290 -138 G N 107.000 -138 G H 9.160 -138 G CA 46.970 -138 G HA2 3.540 -138 G HA3 3.180 -138 G C 173.490 -139 D N 123.500 -139 D H 8.670 -139 D CA 53.570 -139 D HA 4.660 -139 D CB 40.070 -139 D HB2 2.730 -139 D HB3 2.730 -140 L N 120.000 -140 L H 8.380 -140 L CA 56.270 -140 L HA 4.190 -140 L CB 43.870 -140 L HB2 2.310 -140 L HB3 1.550 -140 L CG 27.470 -140 L HG 1.950 -140 L HD1 1.060 -140 L HD2 0.960 -140 L CD1 26.670 -140 L CD2 22.170 -141 G N 105.000 -141 G H 8.050 -141 G CA 44.170 -141 G HA2 4.080 -141 G HA3 3.750 -141 G C 177.790 -142 T N 114.500 -142 T H 7.930 -142 T CA 60.970 -142 T HA 5.340 -142 T CB 72.170 -142 T HB 3.690 -142 T HG2 0.900 -142 T CG2 22.570 -142 T C 172.390 -143 Y N 125.000 -143 Y H 9.330 -143 Y CA 57.570 -143 Y HA 4.990 -143 Y CB 41.670 -143 Y HB2 2.760 -143 Y HB3 2.480 -143 Y HD1 6.950 -143 Y HD2 6.950 -143 Y HE1 6.780 -143 Y HE2 6.780 -143 Y CD1 130.970 -143 Y CE1 116.170 -143 Y HH 11.080 -143 Y C 174.290 -144 V N 119.200 -144 V H 7.920 -144 V CA 61.770 -144 V HA 4.950 -144 V CB 34.470 -144 V HB 1.890 -144 V HG1 0.880 -144 V HG2 0.880 -144 V CG1 21.570 -144 V CG2 21.570 -144 V C 175.390 -145 I N 130.900 -145 I H 9.700 -145 I CA 60.170 -145 I HA 5.230 -145 I CB 40.370 -145 I HB 1.750 -145 I HG2 0.690 -145 I CG2 19.170 -145 I CG1 28.270 -145 I HG12 1.590 -145 I HG13 1.000 -145 I HD1 0.740 -145 I CD1 14.570 -145 I C 175.590 -146 N N 121.400 -146 N H 9.620 -146 N CA 52.070 -146 N HA 5.820 -146 N CB 43.270 -146 N HB2 2.900 -146 N HB3 2.540 -146 N ND2 114.000 -146 N HD21 6.780 -146 N HD22 6.160 -147 K N 121.100 -147 K H 8.450 -147 K CA 57.070 -147 K HA 4.100 -147 K CB 33.370 -147 K HB2 1.920 -147 K HB3 1.920 -147 K CG 24.370 -147 K HG2 1.460 -147 K HG3 1.460 -147 K CD 29.970 -147 K HD2 1.760 -147 K HD3 1.760 -147 K CE 41.270 -147 K HE2 2.920 -147 K HE3 2.920 -148 Q N 129.200 -148 Q H 7.810 -148 Q CA 54.070 -148 Q HA 4.420 -148 Q CB 27.170 -148 Q HB2 1.540 -148 Q HB3 0.610 -148 Q CG 32.270 -148 Q HG2 1.280 -148 Q HG3 0.930 -148 Q NE2 110.800 -148 Q HE21 7.140 -148 Q HE22 6.840 -148 Q C 174.790 -149 T N 123.100 -149 T H 8.570 -149 T CA 68.270 -149 T HA 4.010 -149 T CB 66.470 -149 T HB 4.240 -149 T HG2 1.270 -149 T CG2 19.170 -150 P CD 50.370 -150 P CA 65.970 -150 P HA 4.230 -150 P CB 30.670 -150 P HB2 2.300 -150 P HB3 1.960 -150 P CG 27.470 -150 P HG2 1.890 -150 P HG3 1.680 -150 P HD2 3.670 -150 P HD3 3.380 -151 N N 110.600 -151 N H 7.020 -151 N CA 52.970 -151 N HA 4.750 -151 N CB 40.070 -151 N HB2 3.060 -151 N HB3 2.290 -151 N ND2 113.600 -151 N HD21 7.670 -151 N HD22 7.070 -151 N C 176.890 -152 K N 117.300 -152 K H 7.920 -152 K CA 57.170 -152 K HA 2.120 -152 K CB 28.670 -152 K HB2 1.670 -152 K HB3 1.670 -152 K CG 24.670 -152 K HG2 0.860 -152 K HG3 0.860 -152 K CD 27.170 -152 K HD2 1.250 -152 K HD3 1.250 -152 K CE 41.870 -152 K HE2 2.980 -152 K HE3 2.760 -153 Q N 111.400 -153 Q H 7.130 -153 Q CA 53.870 -153 Q HA 5.780 -153 Q CB 36.870 -153 Q HB2 2.340 -153 Q HB3 1.990 -153 Q CG 33.970 -153 Q HG2 2.810 -153 Q HG3 2.810 -153 Q NE2 111.600 -153 Q HE21 6.260 -153 Q HE22 6.260 -153 Q C 174.490 -154 I N 123.100 -154 I H 8.520 -154 I CA 60.970 -154 I HA 4.660 -154 I CB 39.570 -154 I HB 1.170 -154 I HG2 0.510 -154 I CG2 17.170 -154 I CG1 27.470 -154 I HG12 0.370 -154 I HG13 0.180 -154 I HD1 -0.430 -154 I CD1 11.070 -155 W N 130.600 -155 W H 9.500 -155 W CA 55.270 -155 W HA 5.670 -155 W CB 30.870 -155 W HB2 3.380 -155 W HB3 3.380 -155 W CD2 119.970 -155 W CE3 120.070 -155 W NE1 129.300 -155 W HD1 6.810 -155 W HE3 7.560 -155 W CZ3 121.370 -155 W CZ2 112.470 -155 W HE1 10.470 -155 W HZ3 7.050 -155 W CH2 124.470 -155 W HZ2 7.290 -155 W HH2 7.190 -155 W C 174.590 -156 L N 122.800 -156 L H 8.710 -156 L CA 53.470 -156 L HA 5.360 -156 L CB 48.070 -156 L HB2 1.920 -156 L HB3 1.530 -156 L CG 26.870 -156 L HG 1.590 -156 L HD1 0.980 -156 L HD2 0.980 -156 L CD1 26.870 -156 L CD2 26.870 -157 S N 120.900 -157 S H 9.270 -157 S CA 57.070 -157 S HA 4.490 -157 S CB 63.570 -157 S HB2 3.770 -157 S HB3 3.670 -158 S N 120.300 -158 S H 7.570 -158 S CA 51.470 -158 S HA 4.840 -158 S CB 62.970 -158 S HB2 4.150 -158 S HB3 3.850 -158 S C 173.290 -159 P CD 48.870 -159 P CA 63.770 -159 P HA 4.360 -159 P CB 31.770 -159 P HB2 2.250 -159 P HB3 2.100 -159 P CG 26.670 -159 P HG2 1.700 -159 P HG3 1.500 -159 P HD2 2.660 -159 P HD3 2.500 -160 S N 112.800 -160 S H 7.840 -160 S CA 58.870 -160 S HA 4.620 -160 S CB 64.270 -160 S HB2 3.720 -160 S HB3 3.660 -160 S C 175.990 -161 S N 113.900 -161 S H 8.230 -161 S CA 57.770 -161 S HA 4.680 -161 S CB 63.770 -161 S HB2 4.010 -161 S HB3 3.600 -161 S C 175.790 -162 G N 112.800 -162 G H 7.940 -162 G CA 45.370 -162 G HA2 4.380 -162 G HA3 3.930 -162 G C 175.390 -163 P CD 49.470 -163 P CA 61.970 -163 P HA 5.420 -163 P CB 32.370 -163 P HB2 2.130 -163 P HB3 1.780 -163 P CG 26.770 -163 P HG2 1.980 -163 P HG3 1.980 -163 P HD2 3.670 -163 P HD3 3.560 -164 K N 121.700 -164 K H 9.090 -164 K CA 55.570 -164 K HA 3.990 -164 K CB 38.770 -164 K HB2 1.400 -164 K HB3 0.660 -164 K CG 25.270 -164 K HG2 1.060 -164 K HG3 1.060 -164 K CD 28.670 -164 K HD2 1.190 -164 K HD3 0.960 -164 K CE 42.170 -164 K HE2 2.730 -164 K HE3 2.620 -165 R N 119.200 -165 R H 6.380 -165 R CA 55.070 -165 R HA 4.710 -165 R CB 32.370 -165 R HB2 1.670 -165 R HB3 1.420 -165 R CG 25.670 -165 R HG2 1.040 -165 R HG3 -0.090 -165 R CD 43.170 -165 R HD2 2.840 -165 R HD3 2.800 -165 R C 174.490 -166 Y N 121.400 -166 Y H 9.600 -166 Y CA 59.470 -166 Y HA 4.680 -166 Y CB 40.870 -166 Y HB2 3.410 -166 Y HB3 3.110 -166 Y HD1 6.990 -166 Y HD2 6.990 -166 Y HE1 6.790 -166 Y HE2 6.790 -166 Y CD1 130.870 -166 Y CE1 117.770 -167 D N 121.400 -167 D H 8.920 -167 D CA 53.570 -167 D HA 5.700 -167 D CB 45.170 -167 D HB2 2.900 -167 D HB3 2.720 -168 W N 122.500 -168 W H 9.290 -168 W CA 55.870 -168 W HA 4.720 -168 W CB 29.970 -168 W HB2 2.980 -168 W HB3 2.390 -168 W CD2 125.570 -168 W CE3 120.370 -168 W NE1 130.000 -168 W HD1 6.920 -168 W HE3 5.080 -168 W CZ3 118.870 -168 W CZ2 113.170 -168 W HE1 10.050 -168 W HZ3 6.130 -168 W CH2 123.670 -168 W HZ2 6.930 -168 W HH2 6.610 -168 W C 175.590 -169 T N 115.900 -169 T H 8.290 -169 T CA 60.970 -169 T HA 4.200 -169 T CB 71.970 -169 T HB 4.350 -169 T HG2 1.180 -169 T CG2 21.270 -170 G N 108.000 -170 G H 4.380 -170 G CA 45.470 -170 G HA2 4.260 -170 G HA3 3.160 -171 K N 114.800 -171 K H 6.670 -171 K CA 55.770 -171 K HA 4.160 -171 K CB 35.470 -171 K HB2 1.450 -171 K HB3 1.450 -171 K CG 23.370 -171 K HG2 1.040 -171 K HG3 0.860 -171 K CD 28.870 -171 K HD2 1.050 -171 K HD3 1.050 -171 K CE 41.670 -171 K HE2 2.820 -171 K HE3 2.820 -171 K C 172.790 -172 N N 115.600 -172 N H 6.620 -172 N CA 51.470 -172 N HA 4.560 -172 N CB 36.970 -172 N HB2 3.340 -172 N HB3 2.810 -172 N ND2 117.800 -172 N HD21 8.840 -172 N HD22 6.940 -172 N C 172.590 -173 W N 119.500 -173 W H 9.020 -173 W CA 54.970 -173 W HA 5.770 -173 W CB 29.870 -173 W HB2 3.410 -173 W HB3 3.210 -173 W CD2 125.370 -173 W CE3 119.470 -173 W NE1 132.000 -173 W HD1 7.630 -173 W HE3 7.630 -173 W CZ3 120.970 -173 W CZ2 112.570 -173 W HE1 9.900 -173 W HZ3 7.560 -173 W CH2 122.270 -173 W HZ2 6.500 -173 W HH2 6.940 -173 W C 178.090 -174 V N 121.700 -174 V H 9.610 -174 V CA 61.770 -174 V HA 4.900 -174 V CB 36.970 -174 V HB 1.770 -174 V HG1 0.800 -174 V HG2 0.750 -174 V CG1 21.970 -174 V CG2 21.970 -175 Y N 130.600 -175 Y H 7.940 -175 Y CA 53.770 -175 Y HA 5.200 -175 Y CB 36.970 -175 Y HB2 3.670 -175 Y HB3 2.550 -175 Y HD1 7.670 -175 Y HD2 7.670 -175 Y HE1 6.970 -175 Y HE2 6.970 -175 Y CD1 132.170 -175 Y CE1 116.870 -175 Y C 174.990 -176 S N 127.000 -176 S H 9.450 -176 S CA 61.470 -176 S HA 3.920 -176 S CB 62.170 -176 S HB2 3.860 -176 S HB3 3.860 -176 S C 176.290 -177 H N 116.100 -177 H H 5.940 -177 H CA 58.170 -177 H HA 4.070 -177 H CB 30.370 -177 H HB2 2.380 -177 H HB3 2.150 -177 H CD2 118.270 -177 H CE1 135.770 -177 H HD2 6.950 -177 H HE1 8.150 -177 H C 175.490 -178 D N 112.800 -178 D H 6.770 -178 D CA 52.870 -178 D HA 4.700 -178 D CB 42.570 -178 D HB2 3.040 -178 D HB3 2.440 -178 D C 175.190 -179 G N 109.800 -179 G H 8.670 -179 G CA 46.270 -179 G HA2 4.080 -179 G HA3 3.560 -179 G C 177.390 -180 V N 124.500 -180 V H 8.700 -180 V CA 63.570 -180 V HA 4.120 -180 V CB 32.070 -180 V HB 2.430 -180 V HG1 1.270 -180 V HG2 0.910 -180 V CG1 21.370 -180 V CG2 21.370 -180 V C 173.990 -181 S N 127.500 -181 S H 9.250 -181 S CA 57.670 -181 S HA 5.610 -181 S CB 66.070 -181 S HB2 4.700 -181 S HB3 4.110 -181 S C 177.990 -182 L N 123.400 -182 L H 8.310 -182 L CA 57.770 -182 L HA 3.540 -182 L CB 42.370 -182 L HB2 1.430 -182 L HB3 0.390 -182 L CG 25.870 -182 L HG 0.720 -182 L HD1 0.230 -182 L HD2 0.170 -182 L CD1 23.870 -182 L CD2 25.670 -183 H N 115.000 -183 H H 7.630 -183 H CA 61.970 -183 H HA 3.640 -183 H CB 30.370 -183 H HB2 2.860 -183 H HB3 2.860 -183 H CD2 114.770 -183 H CE1 137.170 -183 H HD2 6.990 -183 H HE1 7.500 -183 H C 176.690 -184 E N 122.500 -184 E H 8.240 -184 E CA 59.270 -184 E HA 4.000 -184 E CB 29.870 -184 E HB2 2.430 -184 E HB3 2.020 -184 E CG 36.770 -184 E HG2 2.330 -184 E HG3 2.330 -185 L N 123.900 -185 L H 8.500 -185 L CA 58.370 -185 L HA 4.210 -185 L CB 40.570 -185 L HB2 2.170 -185 L HB3 1.930 -185 L CG 27.670 -185 L HG 1.710 -185 L HD1 0.930 -185 L HD2 0.930 -185 L CD1 24.670 -185 L CD2 24.870 -185 L C 174.890 -186 L N 117.000 -186 L H 8.150 -186 L CA 57.670 -186 L HA 3.810 -186 L CB 42.670 -186 L HB2 1.710 -186 L HB3 1.020 -186 L CG 26.270 -186 L HG 0.870 -186 L HD1 0.550 -186 L HD2 0.480 -186 L CD1 22.270 -186 L CD2 22.270 -186 L C 179.690 -187 A N 119.200 -187 A H 7.970 -187 A CA 56.370 -187 A HA 3.720 -187 A HB 1.600 -187 A CB 18.370 -187 A C 178.390 -188 A N 121.700 -188 A H 7.960 -188 A CA 55.570 -188 A HA 4.190 -188 A HB 1.630 -188 A CB 18.070 -189 E N 116.700 -189 E H 8.910 -189 E CA 60.170 -189 E HA 4.090 -189 E CB 29.570 -189 E HB2 2.350 -189 E HB3 2.140 -189 E CG 36.770 -189 E HG2 2.960 -189 E HG3 2.960 -190 L N 120.300 -190 L H 9.270 -190 L CA 57.870 -190 L HA 4.190 -190 L CB 41.970 -190 L HB2 2.000 -190 L HB3 1.390 -190 L CG 26.670 -190 L HD1 0.960 -190 L HD2 0.860 -190 L CD1 23.070 -190 L CD2 23.070 -191 T N 117.600 -191 T H 7.920 -191 T CA 65.870 -191 T HA 4.860 -191 T CB 69.470 -191 T HB 4.370 -191 T HG2 1.140 -191 T HG1 5.600 -191 T CG2 21.270 -192 K N 119.200 -192 K H 7.070 -192 K CA 58.870 -192 K HA 4.070 -192 K CB 32.570 -192 K HB2 1.900 -192 K HB3 1.900 -192 K CG 24.870 -192 K HG2 1.440 -192 K HG3 1.440 -192 K CD 29.070 -192 K HD2 1.740 -192 K HD3 1.600 -192 K CE 41.770 -192 K HE2 3.070 -192 K HE3 3.070 -192 K C 177.490 -193 A N 120.300 -193 A H 8.250 -193 A CA 55.070 -193 A HA 4.210 -193 A HB 1.620 -193 A CB 19.270 -194 L N 112.000 -194 L H 8.680 -194 L CA 54.270 -194 L HA 4.380 -194 L CB 40.870 -194 L HB2 1.790 -194 L HB3 1.520 -194 L CG 27.270 -194 L HG 1.750 -194 L HD1 0.930 -194 L HD2 0.930 -194 L CD1 22.370 -194 L CD2 25.770 -194 L C 178.790 -195 K N 115.300 -195 K H 7.480 -195 K CA 57.070 -195 K HA 3.880 -195 K CB 28.770 -195 K HB2 2.050 -195 K HB3 1.910 -195 K CG 24.670 -195 K HG2 1.350 -195 K HG3 1.350 -195 K CD 29.170 -195 K HD2 1.760 -195 K HD3 1.760 -195 K CE 42.070 -195 K HE2 3.100 -195 K HE3 3.100 -195 K C 176.590 -196 T N 113.600 -196 T H 7.360 -196 T CA 60.770 -196 T HA 4.190 -196 T CB 71.070 -196 T HB 3.160 -196 T HG2 0.080 -196 T CG2 17.270 -196 T C 174.590 -197 K N 123.600 -197 K H 7.950 -197 K CA 57.370 -197 K HA 4.110 -197 K CB 31.870 -197 K HB2 1.690 -197 K HB3 1.690 -197 K CG 24.570 -197 K HG2 1.150 -197 K HG3 1.150 -197 K CD 28.970 -197 K HD2 1.340 -197 K HD3 1.340 -197 K CE 41.870 -197 K HE2 2.940 -197 K HE3 2.940 -197 K C 170.690 -198 L N 130.300 -198 L H 8.080 -198 L CA 53.670 -198 L HA 4.660 -198 L CB 45.470 -198 L HB2 1.520 -198 L HB3 1.240 -198 L CG 27.170 -198 L HG 0.800 -198 L HD1 0.850 -198 L HD2 0.850 -198 L CD1 23.670 -198 L CD2 23.670 -198 L C 175.890 -199 D N 118.900 -199 D H 8.290 -199 D CA 53.570 -199 D HA 4.600 -199 D CB 43.370 -199 D HB2 2.720 -199 D HB3 2.430 -199 D C 174.590 -200 L N 128.600 -200 L H 8.120 -200 L CA 56.270 -200 L HA 4.200 -200 L CB 41.070 -200 L HB2 2.040 -200 L HB3 1.200 -200 L CG 30.370 -200 L HG 0.310 -200 L HD1 0.410 -200 L HD2 0.200 -200 L CD1 24.570 -200 L CD2 27.170 -200 L C 175.290 -201 S N 114.200 -201 S H 8.350 -201 S CA 61.970 -201 S HA 3.840 -201 S CB 63.070 -201 S HB2 3.810 -201 S HB3 3.810 -202 S N 115.900 -202 S H 8.280 -202 S CA 58.670 -202 S HA 4.320 -202 S CB 62.970 -202 S HB2 3.880 -202 S HB3 3.800 -203 L N 121.700 -203 L H 7.030 -203 L CA 54.770 -203 L HA 4.060 -203 L CB 40.870 -203 L HB2 2.000 -203 L HB3 1.590 -203 L CG 27.670 -203 L HG 1.590 -203 L HD1 0.750 -203 L HD2 0.560 -203 L CD1 22.270 -203 L CD2 25.370 -203 L C 173.890 -204 A N 121.700 -204 A H 7.980 -204 A CA 52.970 -204 A HA 3.840 -204 A HB 1.250 -204 A CB 19.170 -205 Y N 113.400 -205 Y H 8.440 -205 Y CA 59.670 -205 Y HA 4.140 -205 Y CB 34.170 -205 Y HB2 3.580 -205 Y HB3 3.580 -205 Y HD1 7.230 -205 Y HD2 7.230 -205 Y HE1 6.960 -205 Y HE2 6.960 -205 Y CD1 132.070 -205 Y CE1 116.470 -205 Y C 177.990 -206 S N 110.600 -206 S H 7.500 -206 S CA 58.970 -206 S HA 3.390 -206 S CB 63.070 -206 S HB2 3.490 -206 S HB3 3.260 -206 S C 175.090 -207 G N 111.700 -207 G H 8.870 -207 G CA 45.370 -207 G HA2 4.100 -207 G HA3 3.490 -207 G C 177.390 -208 K N 121.800 -208 K H 7.970 -208 K CA 55.870 -208 K HA 4.260 -208 K CB 32.570 -208 K HB2 1.780 -208 K HB3 1.670 -208 K CG 23.870 -208 K HG2 1.350 -208 K HG3 1.350 -208 K CD 28.470 -208 K HD2 1.580 -208 K HD3 1.580 -208 K CE 41.670 -208 K HE2 2.930 -208 K HE3 2.930 -209 D N 122.800 -209 D H 8.570 -209 D CA 54.270 -209 D HA 4.500 -209 D CB 40.770 -209 D HB2 2.700 -209 D HB3 2.510 -210 A N 129.200 -210 A H 7.730 -210 A CA 53.570 -210 A HA 4.070 -210 A HB 1.250 -210 A CB 20.470 -210 A C 174.590 - -S2 -96 0.901367842173 E -98 0.899777709477 L -99 0.900927380909 A -101 0.858765604904 E -106 0.838664396956 L - -pH -6.80 diff --git a/train_model/shifts/R081_bmr5058.tab b/train_model/shifts/R081_bmr5058.tab deleted file mode 100644 index 20ac30f..0000000 --- a/train_model/shifts/R081_bmr5058.tab +++ /dev/null @@ -1,1418 +0,0 @@ -DATA SEQUENCE SMKFVYKEEHPFEKRSEGEKIRKKYPDRVPVIVEKAPKARIGDLDKKKYLVPSDLTVGQFYFLIRKRIHLRAEDALFFFVNNVIPPTSATMGQLYQEHHEDFFLYIAYSDESVYGL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -0 S CA 58.190 -0 S HA 4.500 -0 S CB 64.100 -0 S HB2 3.830 -0 S HB3 3.830 -0 S C 174.320 -1 M N 122.270 -1 M H 8.390 -1 M CA 55.690 -1 M HA 4.210 -1 M CB 33.500 -1 M HB2 1.770 -1 M HB3 1.860 -1 M CG 31.620 -1 M HG2 1.780 -1 M HG3 2.150 -1 M CE 17.220 -1 M HE 1.620 -1 M C 175.290 -2 K N 125.740 -2 K H 8.060 -2 K CA 55.330 -2 K HA 4.530 -2 K CB 33.500 -2 K HB2 1.670 -2 K HB3 1.670 -2 K CG 24.380 -2 K HG2 1.410 -2 K HG3 1.230 -2 K CD 29.030 -2 K HD2 1.630 -2 K HD3 1.630 -2 K CE 42.090 -2 K HE2 2.930 -2 K HE3 2.930 -2 K C 175.140 -3 F N 124.120 -3 F H 8.610 -3 F CA 57.480 -3 F HA 4.730 -3 F CB 40.300 -3 F HB2 2.620 -3 F HB3 3.050 -3 F CD1 131.670 -3 F HD1 7.220 -3 F CE1 132.000 -3 F HE1 7.420 -3 F CE2 132.000 -3 F HE2 7.420 -3 F CD2 131.670 -3 F HD2 7.220 -4 V H 7.640 -4 V CA 66.250 -4 V HA 3.710 -4 V CB 31.360 -4 V HB 2.240 -4 V CG2 21.340 -4 V HG2 1.000 -4 V CG1 22.770 -4 V HG1 1.130 -5 Y CA 62.670 -5 Y HA 4.350 -5 Y CB 40.840 -5 Y HB2 2.720 -5 Y HB3 3.500 -6 K CA 56.290 -6 K HA 4.300 -6 K CB 32.990 -6 K HB2 1.820 -6 K HB3 1.750 -6 K CG 24.740 -6 K HG2 1.430 -6 K HG3 1.420 -6 K CD 28.850 -6 K HD2 1.680 -6 K HD3 1.680 -6 K CE 41.550 -6 K HE2 3.010 -6 K HE3 3.010 -7 E CA 57.330 -7 E HA 4.160 -7 E CB 30.130 -7 E HB2 2.140 -7 E HB3 2.140 -7 E CG 36.180 -7 E HG2 2.290 -7 E HG3 2.370 -8 E H 8.450 -8 E HA 3.940 -8 E HB2 1.480 -8 E HB3 1.710 -8 E CG 36.540 -8 E HG2 1.870 -8 E HG3 2.200 -9 H HD2 6.230 -9 H HE1 7.800 -10 P CA 62.490 -10 P HA 4.620 -10 P CB 32.790 -10 P HB2 2.090 -10 P HB3 2.600 -10 P CG 27.580 -10 P HG2 2.150 -10 P HG3 2.150 -10 P HD2 3.720 -10 P HD3 3.910 -11 F CA 62.850 -11 F HA 3.960 -11 F CB 39.590 -11 F HB2 2.990 -11 F HB3 3.480 -11 F CD1 132.140 -11 F HD1 7.300 -11 F CD2 132.140 -11 F HD2 7.300 -11 F C 175.870 -12 E N 116.490 -12 E H 9.570 -12 E CA 59.980 -12 E HA 3.760 -12 E CB 28.670 -12 E HB2 2.090 -12 E HB3 2.090 -12 E CG 36.370 -12 E HG2 2.450 -12 E HG3 2.480 -13 K H 7.130 -13 K HA 4.200 -13 K HB2 2.010 -13 K HB3 2.010 -13 K CG 24.910 -13 K HG2 1.500 -13 K HG3 1.570 -13 K CD 29.390 -13 K HD2 1.770 -13 K HD3 1.770 -13 K CE 42.090 -13 K HE2 3.040 -13 K HE3 3.040 -15 R CA 58.370 -15 R HA 4.450 -15 R CB 29.210 -15 R HB2 1.450 -15 R HB3 0.910 -15 R CG 26.700 -15 R HG2 1.740 -15 R HG3 1.780 -15 R CD 43.340 -15 R HD2 3.340 -15 R HD3 3.130 -15 R C 178.170 -16 S N 112.790 -16 S H 7.600 -16 S CA 61.590 -16 S HA 4.270 -16 S CB 63.030 -16 S HB2 4.040 -16 S HB3 4.020 -16 S C 177.220 -17 E N 122.150 -17 E H 7.760 -17 E CA 59.450 -17 E HA 4.110 -17 E HB2 2.270 -17 E HB3 2.360 -17 E CG 36.360 -17 E HG2 2.350 -17 E HG3 2.470 -17 E C 178.960 -18 G N 110.070 -18 G H 9.510 -18 G CA 47.460 -18 G HA3 3.080 -18 G HA2 4.080 -18 G C 175.530 -19 E N 120.830 -19 E H 8.670 -19 E CA 59.450 -19 E HA 3.190 -19 E CB 29.750 -19 E HB2 1.910 -19 E HB3 1.900 -19 E CG 36.540 -19 E HG2 1.930 -19 E HG3 2.030 -19 E C 179.180 -20 K N 118.870 -20 K H 7.460 -20 K CA 59.630 -20 K HA 3.880 -20 K CB 32.460 -20 K HB2 1.920 -20 K HB3 1.990 -20 K CG 25.270 -20 K HG2 1.650 -20 K HG3 1.360 -20 K CD 29.210 -20 K HD2 1.670 -20 K HD3 1.670 -20 K CE 42.090 -20 K HE2 2.960 -20 K HE3 2.960 -20 K C 179.780 -21 I N 121.400 -21 I H 8.310 -21 I CA 64.810 -21 I HA 3.750 -21 I CB 38.150 -21 I HB 1.810 -21 I CG1 29.390 -21 I HG12 1.200 -21 I HG13 1.810 -21 I CD1 14.000 -21 I HD1 0.870 -21 I CG2 18.290 -21 I HG2 0.860 -21 I C 178.010 -22 R N 119.520 -22 R H 7.770 -22 R CA 56.410 -22 R HA 4.020 -22 R CB 28.140 -22 R HB2 1.640 -22 R HB3 1.670 -22 R CG 26.170 -22 R HG2 1.610 -22 R HG3 1.610 -22 R CD 41.020 -22 R HD2 3.240 -22 R HD3 2.800 -22 R C 178.430 -23 K N 117.180 -23 K H 7.380 -23 K CA 58.020 -23 K HA 3.960 -23 K CB 32.610 -23 K HB2 1.750 -23 K HB3 1.750 -23 K CG 24.970 -23 K HG2 1.450 -23 K HG3 1.320 -23 K CD 28.850 -23 K HD2 1.580 -23 K HD3 1.580 -23 K CE 42.090 -23 K HE2 2.900 -23 K HE3 2.900 -23 K C 178.080 -24 K N 119.240 -24 K H 7.730 -24 K CA 58.190 -24 K HA 3.810 -24 K CB 33.500 -24 K HB2 1.220 -24 K HB3 1.470 -24 K CG 24.740 -24 K HG2 0.940 -24 K HG3 0.550 -24 K CD 29.030 -24 K HD2 1.430 -24 K HD3 1.400 -24 K CE 41.910 -24 K HE2 2.780 -24 K HE3 2.800 -25 Y H 8.040 -25 Y CA 53.540 -25 Y HA 5.090 -25 Y CB 38.330 -25 Y HB2 2.900 -25 Y HB3 2.660 -25 Y CD1 133.880 -25 Y HD1 7.160 -25 Y CE1 117.360 -25 Y HE1 6.730 -25 Y CE2 117.360 -25 Y HE2 6.730 -26 P CA 64.640 -26 P HA 4.440 -26 P CB 31.710 -26 P HB2 2.320 -26 P HB3 1.940 -26 P CG 27.060 -26 P HG2 1.920 -26 P HG3 1.930 -26 P CD 49.790 -26 P HD2 3.620 -26 P HD3 3.290 -26 P C 177.130 -27 D N 115.690 -27 D H 8.560 -27 D CA 53.180 -27 D HA 4.670 -27 D CB 40.240 -27 D HB2 2.860 -27 D HB3 2.670 -27 D C 175.670 -28 R N 119.620 -28 R H 7.800 -28 R CA 53.720 -28 R HA 4.900 -28 R CB 34.040 -28 R HB2 1.420 -28 R HB3 1.130 -28 R CG 27.250 -28 R HG2 1.420 -28 R HG3 1.290 -28 R CD 43.340 -28 R HD2 2.680 -28 R HD3 2.450 -29 V H 9.140 -29 V CA 57.120 -29 V HA 4.150 -29 V CB 33.510 -29 V HB 1.390 -29 V CG2 18.650 -29 V HG2 0.400 -29 V CG1 21.690 -29 V HG1 0.370 -30 P CA 61.060 -30 P HA 5.120 -30 P CB 31.180 -30 P HB2 1.590 -30 P HB3 1.860 -30 P CG 26.350 -30 P HG2 1.430 -30 P HG3 2.520 -30 P CD 50.320 -30 P HD2 3.350 -30 P HD3 3.380 -30 P C 175.030 -31 V N 124.020 -31 V H 8.910 -31 V CA 59.270 -31 V HA 5.110 -31 V CB 36.010 -31 V HB 1.750 -31 V CG2 22.380 -31 V HG2 0.590 -31 V CG1 22.120 -31 V HG1 0.640 -31 V C 174.070 -32 I N 128.420 -32 I H 8.780 -32 I CA 56.940 -32 I HA 4.920 -32 I CB 36.540 -32 I HB 1.270 -32 I CG1 25.810 -32 I HG12 0.110 -32 I HG13 0.530 -32 I CD1 8.450 -32 I HD1 -0.570 -32 I CG2 17.220 -32 I HG2 0.650 -32 I C 174.930 -33 V N 127.110 -33 V H 9.130 -33 V CA 59.980 -33 V HA 5.720 -33 V CB 33.860 -33 V HB 2.040 -33 V CG2 22.230 -33 V HG2 0.820 -33 V CG1 22.590 -33 V HG1 0.890 -33 V C 175.830 -34 E N 121.960 -34 E H 8.690 -34 E CA 54.620 -34 E HA 4.970 -34 E CB 36.190 -34 E HB2 1.890 -34 E HB3 2.280 -34 E CG 38.690 -34 E HG2 2.600 -34 E HG3 2.600 -34 E C 174.480 -35 K N 123.920 -35 K H 8.850 -35 K CA 56.050 -35 K HA 3.060 -35 K CB 32.790 -35 K HB2 1.560 -35 K HB3 1.560 -35 K CG 23.150 -35 K HG2 0.860 -35 K HG3 1.660 -35 K CD 29.110 -35 K HD2 1.490 -35 K HD3 1.490 -35 K CE 41.530 -35 K HE2 3.000 -35 K HE3 3.000 -36 A H 8.900 -36 A CA 50.680 -36 A HA 4.420 -36 A CB 17.760 -36 A HB 1.210 -37 P CA 64.990 -37 P HA 4.220 -37 P CB 32.070 -37 P HB2 2.320 -37 P HB3 1.820 -37 P CG 27.600 -37 P HG2 2.010 -37 P HG3 2.010 -37 P CD 50.320 -37 P HD2 3.360 -37 P HD3 3.850 -37 P C 177.800 -38 K N 114.840 -38 K H 8.440 -38 K CA 56.580 -38 K HA 4.050 -38 K CB 31.180 -38 K HB2 1.820 -38 K HB3 1.850 -38 K CG 25.270 -38 K HG2 1.300 -38 K HG3 1.300 -38 K CD 27.540 -38 K HD2 1.580 -38 K HD3 1.580 -38 K CE 42.090 -38 K HE2 2.890 -38 K HE3 2.890 -38 K C 176.480 -39 A N 122.520 -39 A H 7.460 -39 A CA 52.660 -39 A HA 4.490 -39 A CB 20.620 -39 A HB 1.600 -39 A C 178.650 -40 R N 125.330 -40 R H 9.160 -40 R CA 55.870 -40 R HA 4.480 -40 R CB 29.340 -40 R HB2 1.900 -40 R HB3 2.010 -40 R CG 27.300 -40 R HG2 1.680 -40 R HG3 1.760 -40 R CD 43.340 -40 R HD2 3.190 -40 R HD3 3.290 -40 R C 175.880 -41 I N 115.590 -41 I H 6.930 -41 I CA 60.160 -41 I HA 4.440 -41 I HB 2.070 -41 I CG1 26.880 -41 I HG12 1.750 -41 I HG13 1.440 -41 I CD1 15.430 -41 I HD1 1.130 -41 I CG2 18.120 -41 I HG2 1.100 -41 I C 173.960 -42 G N 108.200 -42 G H 8.300 -42 G CA 45.490 -42 G HA3 3.870 -42 G HA2 4.090 -42 G C 172.840 -43 D N 119.150 -43 D H 8.310 -43 D CA 53.960 -43 D HA 4.780 -43 D CB 42.830 -43 D HB2 2.530 -43 D HB3 2.750 -43 D C 175.780 -44 L N 123.740 -44 L H 8.120 -44 L CA 54.080 -44 L HA 4.420 -44 L CB 44.600 -44 L HB2 1.830 -44 L HB3 1.830 -44 L CG 26.700 -44 L HG 1.850 -44 L CD1 25.480 -44 L HD1 0.970 -44 L CD2 25.480 -44 L HD2 0.900 -44 L C 176.920 -45 D N 122.710 -45 D H 8.690 -45 D CA 55.330 -45 D HA 4.400 -45 D CB 39.940 -45 D HB2 2.800 -45 D HB3 2.800 -45 D C 175.590 -46 K N 120.830 -46 K H 7.440 -46 K CA 55.250 -46 K HA 4.500 -46 K CB 34.400 -46 K HB2 1.640 -46 K HB3 1.640 -46 K CG 24.200 -46 K HG2 0.730 -46 K HG3 1.150 -46 K CD 29.370 -46 K HD2 1.400 -46 K HD3 1.500 -46 K CE 42.050 -46 K HE2 2.600 -46 K HE3 2.690 -46 K C 175.080 -47 K N 124.120 -47 K H 8.650 -47 K CA 56.760 -47 K HA 5.030 -47 K CB 34.760 -47 K HB2 2.150 -47 K HB3 1.940 -47 K CG 25.090 -47 K HG2 1.730 -47 K HG3 1.590 -47 K CD 29.920 -47 K HD2 2.010 -47 K HD3 2.010 -47 K CE 42.630 -47 K HE2 3.240 -47 K HE3 3.240 -47 K C 174.180 -48 K N 119.810 -48 K H 6.980 -48 K CA 55.150 -48 K HA 5.100 -48 K CB 34.220 -48 K HB2 1.230 -48 K HB3 1.630 -48 K CG 24.200 -48 K HG2 1.010 -48 K HG3 1.190 -48 K CD 29.570 -48 K HD2 1.590 -48 K HD3 1.550 -48 K CE 41.020 -48 K HE2 2.770 -48 K HE3 2.770 -48 K C 174.920 -49 Y N 125.520 -49 Y H 9.510 -49 Y CA 57.120 -49 Y HA 4.460 -49 Y CB 42.270 -49 Y HB2 2.650 -49 Y HB3 2.820 -49 Y CD1 132.870 -49 Y HD1 7.050 -49 Y CE1 118.380 -49 Y HE1 6.610 -49 Y CE2 118.380 -49 Y HE2 6.610 -49 Y CD2 132.870 -49 Y HD2 7.050 -49 Y C 173.960 -50 L N 125.330 -50 L H 8.600 -50 L CA 53.840 -50 L HA 4.850 -50 L CB 42.290 -50 L HB2 1.320 -50 L HB3 1.250 -50 L CG 27.420 -50 L HG 1.070 -50 L CD1 24.020 -50 L HD1 0.490 -50 L CD2 24.910 -50 L HD2 0.430 -51 V H 8.400 -51 V CA 58.370 -51 V HA 4.810 -51 V CB 33.150 -51 V HB 1.960 -51 V CG2 22.050 -51 V HG2 0.850 -51 V CG1 20.260 -51 V HG1 0.560 -52 P CA 63.560 -52 P HA 4.480 -52 P CB 32.430 -52 P HB2 1.990 -52 P HB3 2.550 -52 P CG 28.140 -52 P HG2 2.240 -52 P HG3 1.900 -52 P CD 51.220 -52 P HD2 3.540 -52 P HD3 3.990 -52 P C 177.530 -53 S N 118.590 -53 S H 8.350 -53 S CA 60.880 -53 S HA 3.690 -53 S CB 63.030 -53 S HB2 3.650 -53 S HB3 3.720 -53 S C 174.790 -54 D N 115.780 -54 D H 8.260 -54 D CA 53.440 -54 D HA 4.540 -54 D CB 40.110 -54 D HB2 2.690 -54 D HB3 2.790 -54 D C 176.300 -55 L N 124.020 -55 L H 7.450 -55 L CA 55.510 -55 L HA 4.270 -55 L CB 43.600 -55 L HB2 1.480 -55 L HB3 1.710 -55 L CG 26.520 -55 L HG 2.020 -55 L CD1 26.520 -55 L HD1 0.890 -55 L CD2 25.090 -55 L HD2 0.990 -55 L C 177.220 -56 T N 117.000 -56 T H 8.730 -56 T CA 60.880 -56 T HA 4.990 -56 T CB 71.440 -56 T HB 4.820 -56 T CG2 22.050 -56 T HG2 1.260 -56 T C 176.450 -57 V N 123.460 -57 V H 9.110 -57 V CA 66.600 -57 V HA 3.680 -57 V HB 2.390 -57 V CG2 24.910 -57 V HG2 0.950 -57 V HG1 0.860 -57 V C 178.920 -58 G N 105.760 -58 G H 8.930 -58 G CA 47.640 -58 G HA3 3.930 -58 G HA2 4.090 -58 G C 176.510 -59 Q N 121.960 -59 Q H 8.110 -59 Q CA 58.730 -59 Q HA 4.270 -59 Q CB 28.850 -59 Q HB2 2.100 -59 Q HB3 2.540 -59 Q CG 35.110 -59 Q HG2 2.490 -59 Q HG3 2.490 -59 Q NE2 113.400 -59 Q HE21 7.530 -59 Q HE22 6.810 -59 Q C 179.470 -60 F N 125.890 -60 F H 8.870 -60 F CA 61.240 -60 F HA 4.460 -60 F CB 39.200 -60 F HB2 3.260 -60 F HB3 3.130 -60 F CD1 131.280 -60 F HD1 6.890 -60 F CE1 130.120 -60 F HE1 6.510 -60 F CZ 128.520 -60 F HZ 6.250 -60 F CE2 130.120 -60 F HE2 6.510 -60 F CD2 131.280 -60 F HD2 6.890 -60 F C 177.690 -61 Y N 119.060 -61 Y H 9.120 -61 Y CA 61.420 -61 Y HA 3.940 -61 Y CB 37.980 -61 Y HB2 2.740 -61 Y HB3 3.090 -61 Y CD1 131.860 -61 Y HD1 6.300 -61 Y CE1 117.940 -61 Y HE1 6.130 -61 Y CE2 117.940 -61 Y HE2 6.130 -61 Y CD2 131.860 -61 Y HD2 6.300 -61 Y C 178.230 -62 F N 117.370 -62 F H 7.370 -62 F CA 61.770 -62 F HA 4.030 -62 F CB 38.680 -62 F HB2 3.180 -62 F HB3 3.290 -62 F CD1 131.570 -62 F HD1 7.340 -62 F CD2 131.570 -62 F HD2 7.340 -62 F C 177.560 -63 L N 120.650 -63 L H 7.570 -63 L CA 58.370 -63 L HA 3.940 -63 L CB 41.910 -63 L HB2 1.630 -63 L HB3 1.810 -63 L CG 27.060 -63 L HG 1.800 -63 L CD1 25.450 -63 L HD1 1.010 -63 L CD2 23.840 -63 L HD2 0.840 -63 L C 179.570 -64 I N 120.090 -64 I H 7.820 -64 I CA 61.420 -64 I HA 3.430 -64 I CB 34.580 -64 I HB 1.770 -64 I CG1 26.350 -64 I HG12 0.430 -64 I HG13 0.690 -64 I CD1 7.560 -64 I HD1 -0.120 -64 I CG2 17.400 -64 I HG2 0.360 -64 I C 177.890 -65 R N 119.150 -65 R H 8.540 -65 R CA 60.520 -65 R HA 3.400 -65 R CB 30.280 -65 R HB2 1.630 -65 R HB3 1.630 -65 R CG 29.570 -65 R HG2 1.560 -65 R HG3 1.170 -65 R CD 42.990 -65 R HD2 2.810 -65 R HD3 2.810 -65 R C 178.630 -66 K N 115.970 -66 K H 7.340 -66 K CA 58.370 -66 K HA 4.000 -66 K CB 32.070 -66 K HB2 1.750 -66 K HB3 1.750 -66 K CG 24.740 -66 K HG2 1.370 -66 K HG3 1.310 -66 K CD 29.030 -66 K HD2 1.580 -66 K HD3 1.580 -66 K CE 41.910 -66 K HE2 2.870 -66 K HE3 2.890 -66 K C 179.480 -67 R N 119.240 -67 R H 7.530 -67 R CA 58.370 -67 R HA 4.010 -67 R CB 30.640 -67 R HB2 1.900 -67 R HB3 1.830 -67 R CG 27.960 -67 R HG2 1.890 -67 R HG3 1.690 -67 R CD 43.160 -67 R HD2 3.280 -67 R HD3 3.280 -67 R C 177.970 -68 I N 112.880 -68 I H 7.490 -68 I CA 61.420 -68 I HA 4.180 -68 I CB 38.510 -68 I HB 1.750 -68 I CG1 26.880 -68 I HG12 0.950 -68 I HG13 1.320 -68 I CD1 14.890 -68 I HD1 0.460 -68 I CG2 18.120 -68 I HG2 0.730 -68 I C 175.070 -69 H N 116.250 -69 H H 7.500 -69 H CA 56.410 -69 H HA 4.210 -69 H CB 26.170 -69 H HB2 3.280 -69 H HB3 3.460 -69 H CD2 120.120 -69 H HD2 7.130 -69 H C 174.870 -70 L N 119.710 -70 L H 7.800 -70 L CA 54.620 -70 L HA 4.480 -70 L CB 43.160 -70 L HB2 1.370 -70 L HB3 1.690 -70 L CG 26.700 -70 L HG 1.700 -70 L CD1 26.520 -70 L HD1 0.840 -70 L CD2 23.660 -70 L HD2 0.890 -70 L C 178.190 -71 R N 123.830 -71 R H 9.120 -71 R CA 55.330 -71 R HA 4.360 -71 R CB 30.820 -71 R HB2 1.670 -71 R HB3 2.110 -71 R CG 27.060 -71 R HG2 1.760 -71 R HG3 1.760 -71 R CD 43.340 -71 R HD2 3.230 -71 R HD3 3.280 -71 R C 178.240 -72 A N 125.240 -72 A H 8.770 -72 A CA 55.510 -72 A HA 3.860 -72 A CB 18.290 -72 A HB 1.390 -72 A C 179.040 -73 E N 112.410 -73 E H 8.800 -73 E CA 57.300 -73 E HA 4.100 -73 E CB 29.030 -73 E HB2 1.990 -73 E HB3 2.020 -73 E CG 36.180 -73 E HG2 2.210 -73 E HG3 2.210 -73 E C 176.770 -74 D N 121.860 -74 D H 7.470 -74 D CA 54.620 -74 D HA 4.640 -74 D CB 42.310 -74 D HB2 2.840 -74 D HB3 2.760 -74 D C 175.450 -75 A N 127.390 -75 A H 8.480 -75 A CA 52.140 -75 A HA 4.040 -75 A CB 20.620 -75 A HB 1.420 -75 A C 175.240 -76 L N 117.370 -76 L H 6.970 -76 L CA 54.800 -76 L HA 4.540 -76 L CB 44.600 -76 L HB2 1.100 -76 L HB3 1.100 -76 L CG 27.060 -76 L HG 1.090 -76 L CD1 27.240 -76 L HD1 0.440 -76 L CD2 24.560 -76 L HD2 0.810 -76 L C 173.400 -77 F N 124.120 -77 F H 9.170 -77 F CA 57.120 -77 F HA 4.700 -77 F CB 42.830 -77 F HB2 2.610 -77 F HB3 2.530 -77 F CD1 132.290 -77 F HD1 6.910 -77 F HE1 7.220 -77 F HE2 7.220 -77 F CD2 132.290 -77 F HD2 6.910 -77 F C 174.350 -78 F N 120.270 -78 F H 7.870 -78 F CA 52.110 -78 F HA 6.000 -78 F CB 41.530 -78 F HB2 2.820 -78 F HB3 2.920 -78 F CD1 129.680 -78 F HD1 6.810 -78 F CE1 129.680 -78 F HE1 6.660 -78 F CZ 128.520 -78 F HZ 6.400 -78 F CE2 129.680 -78 F HE2 6.660 -78 F CD2 129.680 -78 F HD2 6.810 -78 F C 173.840 -79 F N 112.690 -79 F H 9.090 -79 F CA 56.230 -79 F HA 5.080 -79 F CB 43.520 -79 F HB2 2.780 -79 F HB3 2.660 -79 F CD1 131.420 -79 F HD1 6.900 -79 F HE1 7.190 -79 F HE2 7.190 -79 F CD2 131.420 -79 F HD2 6.900 -79 F C 175.820 -80 V N 122.430 -80 V H 9.350 -80 V CA 59.980 -80 V HA 4.550 -80 V CB 34.040 -80 V HB 1.720 -80 V CG2 21.510 -80 V HG2 0.830 -80 V CG1 20.620 -80 V HG1 0.640 -80 V C 175.480 -81 N N 126.730 -81 N H 9.850 -81 N CA 55.150 -81 N HA 4.320 -81 N CB 37.620 -81 N HB2 2.700 -81 N HB3 3.020 -81 N ND2 117.450 -81 N HD21 9.010 -81 N HD22 7.240 -81 N C 174.760 -82 N N 107.260 -82 N H 8.160 -82 N CA 55.690 -82 N HA 4.060 -82 N CB 38.150 -82 N HB2 3.040 -82 N HB3 3.040 -82 N CG 177.810 -82 N ND2 111.690 -82 N HD21 7.390 -82 N HD22 6.660 -82 N C 173.910 -83 V N 119.340 -83 V H 8.190 -83 V CA 60.700 -83 V HA 4.680 -83 V CB 35.110 -83 V HB 2.200 -83 V CG2 19.900 -83 V HG2 0.970 -83 V CG1 19.900 -83 V HG1 0.970 -84 I H 8.500 -84 I CA 58.370 -84 I HA 5.200 -84 I CB 38.870 -84 I HB 1.760 -84 I CG1 27.240 -84 I HG12 0.800 -84 I HG13 1.540 -84 I CD1 13.460 -84 I HD1 0.810 -84 I CG2 16.860 -84 I HG2 1.150 -85 P CA 60.700 -85 P HA 4.840 -85 P CB 31.530 -85 P HB2 2.000 -85 P HB3 2.170 -85 P CG 26.350 -85 P HG2 2.130 -85 P HG3 1.750 -85 P CD 50.680 -85 P HD2 4.090 -85 P HD3 3.940 -86 P CA 62.130 -86 P HA 4.740 -86 P CB 31.890 -86 P HB2 2.450 -86 P HB3 2.040 -86 P CG 27.600 -86 P HG2 2.190 -86 P HG3 2.190 -86 P CD 50.320 -86 P HD2 3.580 -86 P HD3 3.970 -86 P C 178.470 -87 T N 113.940 -87 T H 8.590 -87 T CA 64.810 -87 T HA 3.870 -87 T CB 68.740 -87 T HB 4.250 -87 T CG2 22.950 -87 T HG2 1.370 -87 T C 175.610 -88 S N 111.380 -88 S H 7.780 -88 S CA 57.840 -88 S HA 4.430 -88 S CB 63.560 -88 S HB2 4.100 -88 S HB3 3.910 -88 S C 175.350 -89 A N 125.240 -89 A H 7.280 -89 A CA 52.400 -89 A HA 4.510 -89 A CB 18.830 -89 A HB 1.500 -89 A C 177.070 -90 T N 108.940 -90 T H 8.180 -90 T CA 59.950 -90 T HA 4.900 -90 T CB 70.720 -90 T HB 4.870 -90 T CG2 21.870 -90 T HG2 1.220 -90 T C 176.390 -91 M N 120.270 -91 M H 9.350 -91 M CA 55.870 -91 M HA 4.340 -91 M HB2 1.390 -91 M HB3 1.970 -91 M CG 32.070 -91 M HG2 2.380 -91 M HG3 2.190 -91 M CE 15.250 -91 M HE 0.990 -91 M C 179.720 -92 G N 108.290 -92 G H 9.470 -92 G CA 47.100 -92 G HA3 3.710 -92 G HA2 4.020 -92 G C 176.530 -93 Q N 124.670 -93 Q H 7.990 -93 Q CA 58.910 -93 Q HA 4.150 -93 Q CB 27.960 -93 Q HB2 2.130 -93 Q HB3 2.390 -93 Q CG 33.680 -93 Q HG2 2.480 -93 Q HG3 2.480 -93 Q NE2 111.940 -93 Q HE21 7.720 -93 Q HE22 6.880 -93 Q C 179.550 -94 L N 120.830 -94 L H 8.410 -94 L CA 57.660 -94 L HA 4.250 -94 L CB 42.630 -94 L HB2 1.610 -94 L HB3 1.820 -94 L CG 26.700 -94 L HG 1.820 -94 L CD1 24.200 -94 L HD1 0.900 -94 L CD2 25.450 -94 L HD2 0.910 -94 L C 179.040 -95 Y N 119.060 -95 Y H 9.020 -95 Y CA 63.030 -95 Y HA 3.860 -95 Y CB 39.410 -95 Y HB2 3.050 -95 Y HB3 3.290 -95 Y CD1 133.010 -95 Y HD1 6.950 -95 Y CD2 133.010 -95 Y HD2 6.950 -95 Y C 178.080 -96 Q N 119.710 -96 Q H 8.410 -96 Q CA 59.270 -96 Q HA 4.060 -96 Q CB 28.310 -96 Q HB2 2.290 -96 Q HB3 2.310 -96 Q CG 33.500 -96 Q HG2 2.590 -96 Q HG3 2.590 -96 Q NE2 112.070 -96 Q HE21 7.600 -96 Q HE22 6.890 -96 Q C 177.330 -97 E N 115.220 -97 E H 7.390 -97 E CA 58.190 -97 E HA 4.000 -97 E CB 31.180 -97 E HB2 1.810 -97 E HB3 1.490 -97 E CG 35.830 -97 E HG2 1.620 -97 E HG3 2.060 -97 E C 178.290 -98 H N 112.410 -98 H H 8.140 -98 H CA 56.580 -98 H HA 4.780 -98 H CB 33.500 -98 H HB2 3.080 -98 H HB3 2.790 -98 H CD2 119.680 -98 H HD2 6.960 -99 H H 8.430 -99 H HA 4.260 -99 H HB2 2.080 -99 H HB3 2.260 -99 H CD2 124.610 -99 H HD2 6.960 -101 E CA 58.910 -101 E HA 4.090 -101 E CB 29.170 -101 E HB2 2.180 -101 E HB3 2.360 -101 E CG 37.130 -101 E HG2 2.440 -101 E HG3 2.440 -102 D CA 53.360 -102 D HA 4.130 -102 D CB 40.500 -102 D HB2 2.430 -102 D HB3 3.100 -102 D C 174.000 -103 F N 103.230 -103 F H 7.870 -103 F CA 61.060 -103 F HA 3.610 -103 F CB 34.930 -103 F HB2 2.940 -103 F HB3 3.470 -103 F CD1 130.990 -103 F HD1 7.080 -103 F CE1 131.130 -103 F HE1 7.320 -103 F CE2 131.130 -103 F HE2 7.320 -103 F CD2 130.990 -103 F HD2 7.080 -103 F C 175.400 -104 F N 119.520 -104 F H 8.710 -104 F CA 59.270 -104 F HA 4.770 -104 F CB 41.100 -104 F HB2 2.020 -104 F HB3 2.020 -104 F CD1 132.140 -104 F HD1 6.870 -104 F CE1 130.410 -104 F HE1 7.200 -104 F HZ 6.930 -104 F CE2 130.410 -104 F HE2 7.200 -104 F CD2 132.140 -104 F HD2 6.870 -104 F C 174.720 -105 L N 122.040 -105 L H 7.910 -105 L CA 53.180 -105 L HA 4.700 -105 L CB 46.030 -105 L HB2 2.050 -105 L HB3 1.380 -105 L CG 26.700 -105 L HG 0.760 -105 L CD1 24.560 -105 L HD1 0.870 -105 L CD2 24.560 -105 L HD2 0.870 -105 L C 172.970 -106 Y N 127.200 -106 Y H 8.870 -106 Y CA 57.840 -106 Y HA 4.670 -106 Y CB 38.680 -106 Y HB2 2.230 -106 Y HB3 2.230 -106 Y CD1 132.430 -106 Y HD1 6.330 -106 Y CD2 132.430 -106 Y HD2 6.330 -106 Y C 175.120 -107 I N 123.920 -107 I H 9.390 -107 I CA 59.800 -107 I HA 4.820 -107 I CB 41.550 -107 I HB 1.550 -107 I CG1 27.060 -107 I HG12 0.810 -107 I HG13 1.320 -107 I CD1 13.110 -107 I HD1 0.300 -107 I CG2 16.680 -107 I HG2 0.470 -107 I C 174.640 -108 A N 128.230 -108 A H 9.010 -108 A CA 48.970 -108 A HA 6.500 -108 A CB 23.130 -108 A HB 1.550 -108 A C 177.780 -109 Y N 116.150 -109 Y H 8.530 -109 Y CA 54.970 -109 Y HA 6.700 -109 Y CB 42.810 -109 Y HB2 2.850 -109 Y HB3 3.260 -109 Y CD1 132.720 -109 Y HD1 6.820 -109 Y CE1 117.360 -109 Y HE1 6.640 -109 Y CE2 117.360 -109 Y HE2 6.640 -109 Y CD2 132.720 -109 Y HD2 6.820 -109 Y C 173.810 -110 S N 112.600 -110 S H 9.290 -110 S CA 56.050 -110 S HA 4.650 -110 S CB 65.170 -110 S HB2 3.920 -110 S HB3 4.250 -110 S C 172.520 -111 D N 120.460 -111 D H 9.430 -111 D CA 53.960 -111 D HA 4.830 -111 D CB 40.760 -111 D HB2 2.700 -111 D HB3 3.080 -111 D C 175.060 -112 E N 119.520 -112 E H 8.510 -112 E CA 54.970 -112 E HA 4.640 -112 E CB 33.150 -112 E HB2 1.870 -112 E HB3 2.070 -112 E CG 36.360 -112 E HG2 2.310 -112 E HG3 2.210 -112 E C 175.180 -113 S N 112.690 -113 S H 7.980 -113 S CA 58.190 -113 S HA 3.410 -113 S CB 62.670 -113 S HB2 3.490 -113 S HB3 2.490 -113 S C 173.550 -114 V N 119.340 -114 V H 6.980 -114 V CA 61.240 -114 V HA 4.130 -114 V CB 34.030 -114 V HB 1.810 -114 V CG2 20.260 -114 V HG2 0.740 -114 V CG1 20.260 -114 V HG1 0.740 -114 V C 174.830 -115 Y N 127.300 -115 Y H 8.230 -115 Y CA 58.730 -115 Y HB2 2.550 -115 Y HB3 1.930 -115 Y CD1 132.720 -115 Y HD1 6.610 -115 Y CD2 132.720 -115 Y HD2 6.610 -115 Y C 175.590 -116 G N 112.690 -116 G H 7.550 -116 G CA 45.160 -116 G HA3 3.580 -116 G HA2 3.720 -117 L H 7.390 -117 L HA 4.080 -117 L HB2 1.490 -117 L HB3 1.440 -117 L CG 27.240 -117 L HG 1.460 -117 L CD1 25.090 -117 L HD1 0.810 -117 L CD2 23.840 -117 L HD2 0.790 - -S2 -8 0.843902888022 E -15 0.859119788237 R -16 0.874554819622 S -17 0.888652855585 E -18 0.900680976315 G -19 0.909846663846 E -20 0.901366671987 K -21 0.882438678804 I -22 0.860219004587 R -23 0.851220124506 K -24 0.832501296171 K -25 0.79217656174 Y -26 0.764722339781 P -27 0.77373966844 D -28 0.824626719221 R -29 0.875879744364 V -30 0.908450121442 P -31 0.924237390858 V -32 0.927051428723 I -33 0.920226689827 V -34 0.88791266401 E -35 0.845709690485 K -36 0.771455784352 A -37 0.73157433314 P -38 0.707925010148 K -39 0.74811920445 A -40 0.780002585353 R -41 0.805310392906 I -42 0.74823828457 G -43 0.722647971072 D -44 0.722470012527 L -45 0.780243361615 D -46 0.827985384445 K -47 0.855742263365 K -48 0.862397534007 K -49 0.854569107808 Y -50 0.82679418209 L -51 0.810291028451 V -52 0.77818156277 P -53 0.771273859458 S -54 0.762269816249 D -55 0.79381266446 L -56 0.830755995571 T -57 0.869709857079 V -58 0.880238979762 G -59 0.884457107006 Q -60 0.890143705984 F -61 0.899737047185 Y -62 0.896076470569 F -63 0.893409557951 L -64 0.89243278431 I -65 0.900437702024 R -66 0.884361429393 K -67 0.860437294966 R -68 0.824293126055 I -69 0.808635671082 H -70 0.798515145375 L -71 0.806339447304 R -72 0.813816612905 A -73 0.812069191402 E -74 0.816137938106 D -75 0.81837927872 A -76 0.855293384373 L -77 0.882088611003 F -78 0.913801954337 F -79 0.902445867587 F -80 0.894079552974 V -81 0.881623448916 N -82 0.884193416849 N -83 0.86647884807 V -84 0.841085223054 I -85 0.81651666089 P -86 0.806294479048 P -87 0.799662165602 T -88 0.791963666098 S -89 0.791879564652 A -90 0.805895441287 T -91 0.830239363499 M -92 0.848741800535 G -93 0.868734084678 Q -94 0.875148277675 L -95 0.887756462909 Y -96 0.87945698501 Q -97 0.881499116452 E -98 0.878213784063 H -99 0.891032066429 H -103 0.939535338336 F - -pH -5.00 diff --git a/train_model/shifts/R083_bmr4857.tab b/train_model/shifts/R083_bmr4857.tab deleted file mode 100644 index b49f98a..0000000 --- a/train_model/shifts/R083_bmr4857.tab +++ /dev/null @@ -1,1358 +0,0 @@ -DATA SEQUENCE EENSKSEALLDIPMLEQYLELVGPKLITDGLAVFEKMMPGYVSVLESNLTAQDKKGIVEEGHKIKGAAGSVGLRHLQQLGQQIQSPDLPAWEDNVGEWIEEMKEEWRHDVEVLKAWVAKATKK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -654 E H 8.670 -654 E HA 4.370 -654 E HB2 2.120 -654 E HB3 1.980 -654 E HG2 2.310 -654 E HG3 2.310 -654 E CA 57.160 -654 E CB 29.940 -654 E C 176.320 -654 E CG 36.300 -654 E N 123.410 -655 E H 8.400 -655 E HA 4.370 -655 E HB2 2.090 -655 E HB3 1.990 -655 E HG2 2.320 -655 E HG3 2.320 -655 E CA 56.550 -655 E CB 30.420 -655 E C 175.460 -655 E CG 36.270 -656 N H 8.220 -656 N HA 4.590 -656 N HB2 2.860 -656 N HB3 2.770 -656 N HD21 6.930 -656 N HD22 7.640 -656 N CA 55.100 -656 N CB 41.120 -656 N C 179.480 -656 N N 125.170 -656 N ND2 113.040 -657 S HA 4.430 -657 S HB2 3.970 -657 S HB3 3.970 -657 S CA 59.430 -657 S CB 63.440 -657 S C 175.720 -658 K H 8.310 -658 K HA 4.370 -658 K HB2 1.930 -658 K HB3 1.930 -658 K HG2 1.540 -658 K HG3 1.540 -658 K HD2 1.720 -658 K HD3 1.720 -658 K HE2 3.020 -658 K HE3 3.020 -658 K CA 57.400 -658 K CB 32.310 -658 K C 178.040 -658 K CG 24.920 -658 K CD 29.480 -658 K CE 42.030 -658 K N 122.460 -659 S H 8.260 -659 S HA 4.120 -659 S HB2 3.930 -659 S HB3 3.930 -659 S CA 61.250 -659 S CB 63.210 -659 S C 175.190 -659 S N 115.900 -660 E H 8.320 -660 E HA 4.040 -660 E HB2 2.070 -660 E HB3 2.070 -660 E HG2 2.370 -660 E HG3 2.370 -660 E CA 58.490 -660 E CB 29.230 -660 E C 177.080 -660 E CG 36.790 -660 E N 119.550 -661 A H 7.670 -661 A HA 4.350 -661 A HB 1.490 -661 A CA 53.230 -661 A CB 18.900 -661 A C 178.840 -661 A N 119.790 -662 L H 7.760 -662 L HA 4.310 -662 L HB2 1.800 -662 L HB3 1.500 -662 L HG 1.890 -662 L HD1 0.990 -662 L HD2 0.750 -662 L CA 56.220 -662 L CB 43.370 -662 L C 177.260 -662 L CG 26.800 -662 L CD1 25.590 -662 L CD2 22.000 -662 L N 115.230 -663 L H 7.930 -663 L HA 5.200 -663 L HB2 1.690 -663 L HB3 0.950 -663 L HG 0.990 -663 L HD1 0.570 -663 L HD2 0.790 -663 L CA 52.430 -663 L CB 44.160 -663 L C 175.660 -663 L CG 26.650 -663 L CD1 25.130 -663 L CD2 23.310 -663 L N 117.540 -664 D H 8.600 -664 D HA 4.690 -664 D HB2 2.990 -664 D HB3 2.150 -664 D CA 51.010 -664 D CB 39.410 -664 D C 174.930 -665 I H 7.880 -665 I HA 3.460 -665 I HB 2.150 -665 I HG2 0.970 -665 I HD1 0.440 -665 I CA 65.030 -665 I CB 33.970 -665 I C 174.460 -665 I CG2 17.390 -665 I CD1 10.420 -665 I N 122.020 -666 P HA 4.360 -666 P HB2 2.310 -666 P HB3 1.820 -666 P HG2 1.890 -666 P HG3 1.890 -666 P HD2 2.340 -666 P HD3 2.340 -666 P CA 66.080 -666 P CB 30.840 -666 P C 180.140 -666 P CG 28.210 -666 P CD 49.400 -667 M H 7.040 -667 M HA 3.930 -667 M HB2 2.010 -667 M HB3 1.740 -667 M HG2 2.450 -667 M HG3 2.450 -667 M HE 1.800 -667 M CA 58.520 -667 M CB 32.900 -667 M C 178.260 -667 M CE 17.450 -667 M N 116.800 -668 L H 8.150 -668 L HA 3.860 -668 L HB2 1.400 -668 L HB3 1.140 -668 L HG 1.580 -668 L HD1 0.300 -668 L HD2 0.830 -668 L CA 58.130 -668 L CB 42.090 -668 L C 179.690 -668 L CG 26.610 -668 L CD1 26.460 -668 L CD2 22.290 -668 L N 121.010 -669 E H 9.230 -669 E HA 4.190 -669 E HB2 2.250 -669 E HB3 2.090 -669 E HG2 2.860 -669 E HG3 2.450 -669 E CA 60.250 -669 E CB 29.620 -669 E C 180.170 -669 E CG 37.830 -669 E N 117.740 -670 Q H 7.620 -670 Q HA 4.280 -670 Q HB2 2.270 -670 Q HB3 2.270 -670 Q HG2 2.550 -670 Q HG3 2.380 -670 Q HE21 6.760 -670 Q HE22 7.360 -670 Q CA 58.910 -670 Q CB 28.440 -670 Q C 178.800 -670 Q CG 34.370 -670 Q N 119.100 -670 Q NE2 111.600 -671 Y H 8.710 -671 Y HA 4.510 -671 Y HB2 3.480 -671 Y HB3 3.040 -671 Y HD1 7.080 -671 Y HD2 7.080 -671 Y HE1 6.850 -671 Y HE2 6.850 -671 Y CA 59.860 -671 Y CB 37.750 -671 Y C 178.920 -671 Y N 120.510 -672 L H 8.850 -672 L HA 3.800 -672 L HB2 2.060 -672 L HB3 1.840 -672 L HG 1.930 -672 L HD1 0.970 -672 L HD2 0.900 -672 L CA 58.430 -672 L CB 41.700 -672 L C 178.890 -672 L CG 27.390 -672 L CD1 25.280 -672 L CD2 24.520 -672 L N 119.330 -673 E H 7.670 -673 E HA 4.110 -673 E HB2 2.190 -673 E HB3 2.190 -673 E HG2 2.390 -673 E HG3 2.390 -673 E CA 58.580 -673 E CB 29.970 -673 E C 177.960 -673 E CG 35.980 -673 E N 117.150 -674 L H 8.150 -674 L HA 4.370 -674 L HB2 1.910 -674 L HB3 1.700 -674 L HG 1.890 -674 L HD1 0.970 -674 L HD2 0.980 -674 L CA 57.400 -674 L C 178.710 -674 L CG 26.960 -674 L CD1 24.650 -674 L CD2 23.400 -674 L N 117.720 -675 V H 8.260 -675 V HA 4.520 -675 V HB 2.270 -675 V HG1 0.980 -675 V HG2 0.940 -675 V CA 62.330 -675 V CB 34.220 -675 V C 176.660 -675 V CG1 21.960 -675 V CG2 19.900 -676 G H 8.090 -676 G HA2 4.770 -676 G HA3 4.200 -676 G CA 44.790 -676 G C 171.910 -676 G N 110.460 -677 P HA 4.200 -677 P HB2 2.100 -677 P HB3 2.100 -677 P HG2 2.130 -677 P HG3 2.130 -677 P HD2 3.620 -677 P HD3 4.000 -677 P CA 64.720 -677 P CB 31.910 -677 P C 178.150 -677 P CG 27.190 -677 P CD 49.430 -678 K H 8.230 -678 K HA 4.190 -678 K HB2 1.840 -678 K HB3 1.840 -678 K HG2 1.450 -678 K HG3 1.450 -678 K HE2 3.090 -678 K HE3 3.090 -678 K CA 59.250 -678 K CB 32.140 -678 K C 177.880 -678 K CG 24.920 -678 K CD 29.270 -678 K CE 42.180 -678 K N 120.230 -679 L H 7.540 -679 L HA 4.220 -679 L HB2 1.620 -679 L HB3 1.620 -679 L HG 1.640 -679 L HD1 0.930 -679 L HD2 0.730 -679 L CA 58.080 -679 L CB 41.830 -679 L C 180.600 -679 L CG 27.810 -679 L CD1 24.250 -679 L CD2 24.460 -679 L N 117.640 -680 I H 7.260 -680 I HA 3.890 -680 I HB 2.160 -680 I HG12 1.720 -680 I HG13 1.720 -680 I HG2 1.030 -680 I HD1 1.080 -680 I CA 64.060 -680 I CB 38.040 -680 I C 177.900 -680 I CG1 28.600 -680 I CG2 17.440 -680 I CD1 13.570 -680 I N 117.540 -681 T H 8.580 -681 T HA 4.010 -681 T HB 4.440 -681 T HG2 1.360 -681 T CA 66.890 -681 T C 178.350 -681 T CG2 22.350 -681 T N 113.890 -682 D H 9.130 -682 D HA 4.620 -682 D HB2 2.940 -682 D HB3 2.690 -682 D CA 57.300 -682 D CB 39.590 -682 D C 179.710 -682 D N 124.720 -683 G H 7.890 -683 G HA2 3.950 -683 G HA3 3.950 -683 G CA 47.100 -683 G C 177.530 -683 G N 108.160 -684 L H 8.950 -684 L HA 4.320 -684 L HB2 2.120 -684 L HB3 1.760 -684 L HG 2.110 -684 L HD1 1.220 -684 L HD2 1.110 -684 L CA 57.390 -684 L CB 42.480 -684 L C 177.610 -684 L CG 26.410 -684 L CD1 24.750 -684 L CD2 25.830 -684 L N 124.830 -685 A H 7.980 -685 A HA 4.480 -685 A HB 1.680 -685 A CA 55.050 -685 A CB 17.750 -685 A C 181.360 -685 A N 121.820 -686 V H 7.410 -686 V HA 3.730 -686 V HB 2.290 -686 V HG1 1.060 -686 V HG2 1.180 -686 V CA 66.470 -686 V CB 31.930 -686 V C 177.850 -686 V CG1 21.460 -686 V CG2 22.420 -686 V N 117.910 -687 F H 8.100 -687 F HA 4.040 -687 F HB2 3.470 -687 F HB3 3.310 -687 F HD1 7.120 -687 F HD2 7.120 -687 F HE1 7.500 -687 F HE2 7.500 -687 F CA 62.760 -687 F CB 39.600 -687 F C 177.120 -687 F N 121.660 -688 E H 9.140 -688 E HA 4.010 -688 E HB2 2.350 -688 E HB3 2.350 -688 E HG2 2.820 -688 E HG3 2.560 -688 E CA 60.030 -688 E CB 30.710 -688 E C 177.660 -688 E CG 38.260 -688 E N 116.190 -689 K H 7.420 -689 K HA 4.200 -689 K HB2 1.990 -689 K HB3 1.990 -689 K HG2 1.520 -689 K HG3 1.520 -689 K HD2 1.650 -689 K HD3 1.650 -689 K HE2 3.040 -689 K HE3 3.040 -689 K CA 58.060 -689 K CB 32.820 -689 K C 178.710 -689 K CG 25.130 -689 K CD 29.670 -689 K CE 42.130 -689 K N 116.480 -690 M H 7.740 -690 M HA 4.140 -690 M HB2 1.290 -690 M HB3 1.550 -690 M HG2 2.580 -690 M HG3 2.580 -690 M HE 2.030 -690 M CA 55.540 -690 M CB 32.830 -690 M C 177.420 -690 M CE 16.760 -691 M H 7.750 -691 M HE 1.590 -691 M CA 58.160 -691 M C 179.410 -691 M CE 17.220 -691 M N 119.470 -692 P HA 4.160 -692 P HB2 2.500 -692 P HB3 1.870 -692 P HG2 2.310 -692 P HG3 2.310 -692 P HD2 3.430 -692 P HD3 3.240 -692 P CA 66.570 -692 P CB 30.510 -692 P C 180.110 -692 P CG 28.880 -692 P CD 50.300 -693 G H 7.570 -693 G HA2 3.880 -693 G HA3 3.880 -693 G CA 46.690 -693 G C 176.180 -693 G N 105.530 -694 Y H 7.580 -694 Y HA 4.980 -694 Y HB2 3.190 -694 Y HB3 3.020 -694 Y HD1 7.090 -694 Y HD2 7.090 -694 Y HE1 6.550 -694 Y HE2 6.550 -694 Y CA 57.460 -694 Y CB 36.800 -694 Y C 179.240 -694 Y N 121.850 -695 V H 8.620 -695 V HA 3.530 -695 V HB 2.130 -695 V HG1 1.060 -695 V HG2 0.880 -695 V CA 66.930 -695 V CB 31.390 -695 V C 177.740 -695 V CG1 21.810 -695 V CG2 23.210 -695 V N 117.110 -696 S H 7.950 -696 S HA 4.460 -696 S HB2 4.110 -696 S HB3 4.110 -696 S CA 62.010 -696 S CB 62.940 -696 S C 177.940 -696 S N 114.840 -697 V H 8.140 -697 V HA 3.790 -697 V HB 2.250 -697 V HG1 0.910 -697 V HG2 1.130 -697 V CA 66.460 -697 V CB 31.720 -697 V C 178.810 -697 V CG1 22.040 -697 V CG2 23.170 -697 V N 123.660 -698 L H 8.530 -698 L HA 3.920 -698 L HB2 1.960 -698 L HB3 1.960 -698 L HG 1.750 -698 L HD1 1.040 -698 L HD2 1.010 -698 L CA 59.120 -698 L CB 42.380 -698 L C 178.320 -698 L CG 26.720 -698 L CD1 25.580 -698 L CD2 26.850 -698 L N 122.530 -699 E H 8.550 -699 E HA 4.000 -699 E HB2 2.180 -699 E HB3 2.180 -699 E HG2 2.480 -699 E HG3 2.580 -699 E CA 60.320 -699 E CB 30.040 -699 E C 179.400 -699 E CG 37.150 -699 E N 116.390 -700 S H 8.330 -700 S HA 4.330 -700 S HB2 4.090 -700 S HB3 4.090 -700 S CA 61.820 -700 S CB 62.480 -700 S C 177.670 -700 S N 116.120 -701 N H 8.730 -701 N HA 4.660 -701 N HB2 2.830 -701 N HB3 2.980 -701 N HD21 5.860 -701 N HD22 7.330 -701 N CA 56.050 -701 N CB 38.170 -701 N C 177.100 -701 N N 121.500 -701 N ND2 110.320 -702 L H 8.290 -702 L HA 4.240 -702 L HB2 2.290 -702 L HB3 1.540 -702 L HG 1.590 -702 L HD1 0.860 -702 L HD2 1.030 -702 L CA 58.630 -702 L CB 41.140 -702 L C 180.700 -702 L CG 26.450 -702 L CD1 23.000 -702 L CD2 26.190 -702 L N 122.770 -703 T H 8.370 -703 T HA 3.980 -703 T HB 4.320 -703 T HG2 1.340 -703 T CA 66.420 -703 T CB 68.470 -703 T C 175.850 -703 T CG2 21.950 -703 T N 117.680 -704 A H 7.750 -704 A HA 4.370 -704 A HB 1.580 -704 A CA 52.310 -704 A CB 18.970 -704 A C 176.270 -704 A N 120.740 -705 Q H 8.040 -705 Q HA 3.830 -705 Q HB2 2.370 -705 Q HB3 2.370 -705 Q HG2 2.390 -705 Q HG3 2.390 -705 Q HE21 6.800 -705 Q HE22 7.560 -705 Q CA 56.700 -705 Q CB 26.190 -705 Q C 174.940 -705 Q CG 34.240 -705 Q N 115.840 -705 Q NE2 112.300 -706 D H 8.330 -706 D HA 4.830 -706 D HB2 3.110 -706 D HB3 2.450 -706 D CA 52.150 -706 D CB 40.270 -706 D C 175.590 -706 D N 118.500 -707 K H 8.100 -707 K HA 4.090 -707 K HB2 2.000 -707 K HB3 1.970 -707 K HG2 1.520 -707 K HG3 1.520 -707 K HD2 1.730 -707 K HD3 1.730 -707 K CA 60.840 -707 K C 177.930 -707 K CG 25.160 -707 K CD 29.660 -707 K CE 41.720 -707 K N 124.820 -708 K H 8.130 -708 K HA 3.980 -708 K HB2 1.900 -708 K HB3 1.900 -708 K HG2 1.500 -708 K HG3 1.500 -708 K HD2 1.730 -708 K HD3 1.730 -708 K HE2 3.060 -708 K HE3 3.060 -708 K CA 59.580 -708 K CB 31.940 -708 K C 179.210 -708 K CG 24.770 -708 K CD 29.490 -708 K CE 41.970 -708 K N 117.540 -709 G H 8.220 -709 G HA2 3.910 -709 G HA3 3.670 -709 G CA 47.290 -709 G C 177.580 -709 G N 107.870 -710 I H 8.430 -710 I HA 3.590 -710 I HB 2.320 -710 I HG2 1.150 -710 I HD1 0.940 -710 I CA 66.410 -710 I CB 39.220 -710 I C 177.170 -710 I CG1 29.150 -710 I CG2 18.900 -710 I CD1 14.470 -710 I N 123.470 -711 V H 8.030 -711 V HA 3.710 -711 V HB 2.270 -711 V HG1 1.030 -711 V HG2 1.160 -711 V CA 66.960 -711 V CB 31.940 -711 V C 178.330 -711 V CG1 20.880 -711 V CG2 22.840 -711 V N 118.560 -712 E H 8.340 -712 E HA 4.120 -712 E HB2 2.180 -712 E HB3 2.180 -712 E HG2 2.360 -712 E HG3 2.360 -712 E CA 59.350 -712 E C 180.000 -712 E CG 36.390 -712 E N 118.050 -713 E H 8.140 -713 E HA 4.180 -713 E HB2 2.030 -713 E HB3 2.030 -713 E HG2 2.650 -713 E HG3 2.210 -713 E CA 58.830 -713 E CB 28.680 -713 E C 180.050 -713 E CG 35.380 -713 E N 119.930 -714 G H 8.900 -714 G HA2 3.650 -714 G HA3 3.590 -714 G CA 47.880 -714 G C 174.420 -714 G N 106.840 -715 H H 8.530 -715 H HA 4.300 -715 H HB2 3.490 -715 H HB3 3.360 -715 H HD2 7.220 -715 H HE1 8.260 -715 H CA 59.520 -715 H CB 28.900 -715 H C 178.210 -715 H N 120.180 -715 H ND1 186.610 -715 H NE2 184.040 -716 K H 7.710 -716 K HA 3.800 -716 K HB2 1.610 -716 K HB3 1.410 -716 K HG2 1.440 -716 K HG3 1.440 -716 K HD2 1.580 -716 K HD3 1.580 -716 K HE2 2.830 -716 K HE3 2.830 -716 K CA 59.600 -716 K CB 32.130 -716 K C 179.790 -716 K CG 24.960 -716 K CD 29.780 -716 K CE 42.020 -716 K N 120.660 -717 I H 8.060 -717 I HA 3.380 -717 I HB 1.670 -717 I HG2 0.950 -717 I HD1 0.800 -717 I CA 65.850 -717 I C 176.810 -717 I CG1 29.830 -717 I CG2 16.970 -717 I CD1 15.480 -717 I N 119.680 -718 K H 8.580 -718 K HA 3.860 -718 K HB2 1.930 -718 K HB3 1.710 -718 K HG2 1.400 -718 K HG3 1.400 -718 K HD2 1.670 -718 K HD3 1.670 -718 K HE2 2.920 -718 K HE3 2.920 -718 K CA 60.630 -718 K CB 32.350 -718 K C 179.550 -718 K CG 24.420 -718 K CD 29.540 -718 K CE 41.910 -718 K N 119.710 -719 G H 7.620 -719 G HA2 3.930 -719 G HA3 3.800 -719 G CA 46.820 -719 G C 176.330 -719 G N 104.080 -720 A H 8.070 -720 A HA 4.320 -720 A HB 1.790 -720 A CA 55.010 -720 A C 180.280 -720 A N 125.530 -721 A H 9.320 -721 A HA 3.680 -721 A HB 1.440 -721 A CA 54.330 -721 A CB 17.940 -721 A C 180.400 -721 A N 119.530 -722 G H 8.150 -722 G HA2 3.950 -722 G HA3 3.730 -722 G CA 46.710 -722 G C 176.860 -722 G N 104.200 -723 S H 7.590 -723 S HA 4.290 -723 S HB2 4.040 -723 S HB3 4.040 -723 S CA 61.360 -723 S C 174.890 -723 S N 114.870 -724 V H 6.830 -724 V HA 4.470 -724 V HB 2.410 -724 V HG1 0.840 -724 V HG2 0.580 -724 V CA 59.920 -724 V CB 31.720 -724 V C 173.070 -724 V CG1 21.460 -724 V CG2 19.140 -724 V N 110.420 -725 G H 7.060 -725 G HA2 3.900 -725 G HA3 3.900 -725 G CA 46.810 -725 G C 175.210 -725 G N 102.050 -726 L H 7.590 -726 L HA 4.610 -726 L HB2 1.810 -726 L HB3 1.510 -726 L HG 1.470 -726 L HD1 0.430 -726 L HD2 0.830 -726 L CA 53.380 -726 L CB 39.080 -726 L C 175.990 -726 L CD1 28.100 -726 L CD2 24.510 -726 L N 120.490 -727 R H 7.210 -727 R HA 4.040 -727 R HB2 1.590 -727 R HB3 1.380 -727 R HG2 1.660 -727 R HG3 1.660 -727 R HD2 3.100 -727 R HD3 3.100 -727 R CA 59.000 -727 R CB 31.520 -727 R C 177.540 -727 R CG 26.160 -727 R CD 43.680 -727 R N 125.290 -728 H H 7.920 -728 H HA 4.720 -728 H HB2 3.660 -728 H HB3 3.660 -728 H HD2 7.490 -728 H HE1 8.150 -728 H CA 57.860 -728 H CB 28.640 -728 H C 176.490 -728 H N 119.790 -728 H ND1 190.320 -728 H NE2 178.480 -729 L H 7.830 -729 L HA 3.760 -729 L HB2 1.910 -729 L HB3 1.200 -729 L HG 2.290 -729 L HD1 1.530 -729 L HD2 0.810 -729 L CA 57.620 -729 L CB 40.740 -729 L C 178.560 -729 L CG 26.670 -729 L CD1 27.310 -729 L CD2 20.990 -729 L N 117.570 -730 Q H 8.580 -730 Q HA 3.790 -730 Q HB2 2.360 -730 Q HB3 1.760 -730 Q HG2 2.530 -730 Q HG3 2.280 -730 Q CA 60.050 -730 Q CB 28.470 -730 Q C 177.350 -730 Q CG 33.680 -730 Q N 119.790 -731 Q H 8.270 -731 Q HA 3.930 -731 Q HB2 2.230 -731 Q HB3 2.070 -731 Q HG2 2.360 -731 Q HG3 2.360 -731 Q HE21 6.920 -731 Q HE22 7.030 -731 Q CA 58.390 -731 Q C 178.860 -731 Q CG 32.470 -731 Q N 119.520 -731 Q NE2 110.970 -732 L H 7.730 -732 L HA 3.750 -732 L HB2 1.770 -732 L HB3 1.140 -732 L HG 1.540 -732 L HD1 0.640 -732 L HD2 0.870 -732 L CA 57.910 -732 L CB 42.920 -732 L C 179.400 -732 L CG 26.540 -732 L CD1 24.900 -732 L CD2 22.480 -732 L N 119.550 -733 G H 8.390 -733 G HA2 3.440 -733 G HA3 3.320 -733 G CA 47.610 -733 G C 173.750 -733 G N 106.220 -734 Q H 8.620 -734 Q HA 4.040 -734 Q HB2 2.250 -734 Q HB3 2.040 -734 Q CA 58.260 -734 Q CB 27.630 -734 Q C 177.880 -734 Q CG 32.470 -734 Q N 120.700 -735 Q H 7.690 -735 Q HA 3.730 -735 Q HB2 1.150 -735 Q HG2 2.150 -735 Q HG3 1.830 -735 Q CA 58.920 -735 Q CB 26.300 -735 Q C 178.080 -735 Q CG 34.800 -735 Q N 119.760 -736 I H 8.310 -736 I HA 3.980 -736 I HB 1.940 -736 I HG2 1.040 -736 I HD1 0.800 -736 I CA 66.180 -736 I CB 38.490 -736 I C 176.650 -736 I CG1 31.260 -736 I CG2 19.470 -736 I CD1 14.520 -736 I N 119.150 -737 Q H 8.070 -737 Q HA 5.010 -737 Q HB2 2.670 -737 Q HB3 1.970 -737 Q HG2 2.490 -737 Q HG3 2.490 -737 Q HE21 6.910 -737 Q HE22 7.120 -737 Q CA 55.880 -737 Q CB 28.400 -737 Q C 174.000 -737 Q CG 34.240 -737 Q NE2 110.130 -738 S H 7.570 -738 S HA 5.070 -738 S HB2 4.030 -738 S HB3 4.300 -738 S CA 55.850 -738 S CB 63.760 -738 S C 171.760 -738 S N 117.160 -739 P HA 2.850 -739 P HB2 1.270 -739 P HB3 0.360 -739 P HG2 1.530 -739 P HG3 1.530 -739 P HD2 3.640 -739 P HD3 3.640 -739 P CA 62.460 -739 P CB 30.240 -739 P C 175.600 -739 P CG 26.340 -739 P CD 50.170 -740 D H 8.370 -740 D HA 4.510 -740 D HB2 2.640 -740 D HB3 2.640 -740 D CA 53.800 -740 D CB 40.020 -740 D C 177.210 -741 L H 7.920 -741 L HA 4.580 -741 L HB2 2.200 -741 L HB3 1.800 -741 L HG 2.170 -741 L HD1 1.300 -741 L HD2 1.100 -741 L CA 53.830 -741 L CB 41.570 -741 L C 176.230 -741 L CG 27.070 -741 L CD1 26.670 -741 L CD2 22.710 -741 L N 123.610 -742 P HA 4.430 -742 P HB2 2.430 -742 P HB3 2.020 -742 P HG2 2.090 -742 P HG3 2.210 -742 P HD2 3.860 -742 P HD3 4.100 -742 P CA 64.380 -742 P CB 31.460 -742 P C 177.580 -742 P CG 27.500 -742 P CD 50.310 -743 A H 8.700 -743 A HA 4.390 -743 A HB 1.560 -743 A CA 52.840 -743 A CB 18.010 -743 A C 177.870 -743 A N 119.910 -744 W H 8.020 -744 W HA 3.950 -744 W HB2 3.720 -744 W HB3 3.420 -744 W HD1 7.700 -744 W HE3 7.150 -744 W HZ2 7.810 -744 W HZ3 7.470 -744 W HH2 7.100 -744 W HE1 10.420 -744 W CA 63.790 -744 W CB 30.170 -744 W C 177.760 -744 W N 120.700 -744 W NE1 129.990 -745 E H 9.210 -745 E HA 3.770 -745 E HB2 2.180 -745 E HB3 2.180 -745 E HG2 2.610 -745 E HG3 2.210 -745 E CA 60.140 -745 E CB 29.230 -745 E C 178.250 -745 E CG 36.850 -745 E N 114.640 -746 D H 7.520 -746 D HA 4.500 -746 D HB2 2.520 -746 D HB3 2.600 -746 D CA 55.460 -746 D CB 41.410 -746 D C 177.010 -746 D N 115.430 -747 N H 7.480 -747 N HA 4.390 -747 N HB2 1.580 -747 N HB3 1.380 -747 N HD21 6.970 -747 N HD22 7.240 -747 N CA 53.560 -747 N C 175.370 -747 N N 115.940 -747 N ND2 113.350 -748 V H 7.890 -748 V HA 3.490 -748 V HB 0.730 -748 V HG1 0.030 -748 V HG2 0.790 -748 V CA 65.200 -748 V CB 29.140 -748 V C 176.030 -748 V CG1 17.920 -748 V CG2 22.450 -748 V N 121.120 -749 G H 8.200 -749 G HA2 3.760 -749 G HA3 3.650 -749 G CA 47.240 -749 G C 176.420 -749 G N 108.420 -750 E H 7.390 -750 E HA 4.140 -750 E HB2 2.000 -750 E HB3 2.000 -750 E HG2 2.310 -750 E HG3 2.310 -750 E CA 58.710 -750 E CB 28.570 -750 E C 179.870 -750 E CG 36.020 -750 E N 122.740 -751 W H 7.790 -751 W HA 4.740 -751 W HB2 3.500 -751 W HB3 3.040 -751 W HD1 7.300 -751 W HE3 7.320 -751 W HZ2 7.420 -751 W HZ3 7.490 -751 W HH2 7.060 -751 W HE1 10.140 -751 W CA 58.330 -751 W CB 28.570 -751 W C 178.870 -751 W N 122.300 -751 W NE1 130.240 -752 I H 8.430 -752 I HA 3.590 -752 I HB 2.010 -752 I HG12 2.040 -752 I HG13 2.040 -752 I HG2 0.940 -752 I CA 66.410 -752 I CB 38.770 -752 I C 177.090 -752 I CG1 30.270 -752 I CG2 15.800 -752 I N 119.320 -753 E H 8.090 -753 E HA 4.110 -753 E HB2 2.180 -753 E HB3 2.180 -753 E HG2 2.440 -753 E HG3 2.440 -753 E CA 59.500 -753 E CB 28.770 -753 E C 178.360 -753 E CG 35.030 -753 E N 120.450 -754 E H 8.450 -754 E HA 4.170 -754 E HB2 2.360 -754 E HB3 2.360 -754 E HG2 2.670 -754 E HG3 2.130 -754 E CA 59.730 -754 E CB 29.220 -754 E C 178.220 -754 E CG 37.040 -754 E N 120.380 -755 M H 8.250 -755 M HA 3.800 -755 M HB2 2.520 -755 M HB3 2.190 -755 M HG2 2.290 -755 M HG3 2.290 -755 M HE 1.900 -755 M CA 59.140 -755 M CB 32.400 -755 M C 177.940 -755 M CE 18.170 -755 M N 118.460 -756 K H 8.670 -756 K HA 4.150 -756 K HB2 2.220 -756 K HB3 1.920 -756 K HG2 1.690 -756 K HG3 1.690 -756 K HD2 1.950 -756 K HD3 1.950 -756 K HE2 3.040 -756 K HE3 3.040 -756 K CA 60.280 -756 K CB 32.950 -756 K C 178.940 -756 K CG 24.690 -756 K CD 30.000 -756 K CE 41.670 -756 K N 117.610 -757 E H 8.650 -757 E HA 4.270 -757 E HB2 2.230 -757 E HB3 2.230 -757 E HG2 2.580 -757 E HG3 2.480 -757 E CA 58.020 -757 E CB 30.500 -757 E C 179.570 -757 E CG 36.070 -757 E N 116.480 -758 E H 8.480 -758 E HA 4.730 -758 E HB2 2.010 -758 E HB3 2.600 -758 E HG2 2.600 -758 E HG3 2.600 -758 E CA 56.810 -758 E CB 31.230 -758 E C 178.970 -758 E CG 36.050 -758 E N 113.730 -759 W H 8.220 -759 W HA 4.580 -759 W HB2 3.480 -759 W HB3 3.480 -759 W HD1 8.140 -759 W HE3 7.120 -759 W HZ2 7.490 -759 W HZ3 7.170 -759 W HE1 10.580 -759 W CA 62.240 -759 W CB 27.740 -759 W C 177.500 -759 W N 118.940 -759 W NE1 129.970 -760 R H 7.390 -760 R HA 3.420 -760 R HB2 1.030 -760 R HB3 1.280 -760 R HD2 2.750 -760 R HD3 2.750 -760 R CA 60.110 -760 R CB 28.500 -760 R C 179.460 -760 R CG 26.820 -760 R CD 42.910 -760 R N 119.500 -761 H H 7.910 -761 H HA 4.450 -761 H HB2 3.510 -761 H HB3 3.640 -761 H HD2 7.400 -761 H HE1 8.380 -761 H CA 58.400 -761 H CB 27.710 -761 H C 177.040 -761 H N 120.490 -761 H ND1 181.870 -761 H NE2 180.470 -762 D H 8.650 -762 D HA 4.080 -762 D HB2 3.130 -762 D HB3 2.780 -762 D CA 58.150 -762 D CB 38.770 -762 D C 177.960 -762 D N 121.760 -763 V H 8.140 -763 V HA 3.730 -763 V HB 2.570 -763 V HG1 1.250 -763 V HG2 1.690 -763 V CA 67.460 -763 V CB 31.810 -763 V C 177.570 -763 V CG1 22.060 -763 V CG2 24.520 -763 V N 117.850 -764 E H 7.920 -764 E HA 4.030 -764 E HB2 2.260 -764 E HB3 2.260 -764 E HG2 2.470 -764 E HG3 2.470 -764 E CA 59.500 -764 E CB 28.900 -764 E C 180.150 -764 E CG 36.210 -764 E N 119.870 -765 V H 8.180 -765 V HA 3.740 -765 V HB 2.350 -765 V HG1 1.000 -765 V HG2 0.830 -765 V CA 66.630 -765 V CB 31.150 -765 V C 179.080 -765 V CG1 21.040 -765 V CG2 22.600 -765 V N 122.420 -766 L H 8.170 -766 L HA 4.400 -766 L HB2 2.240 -766 L HB3 1.650 -766 L HG 1.680 -766 L HD1 1.170 -766 L HD2 1.100 -766 L CA 58.600 -766 L CB 40.530 -766 L C 178.700 -766 L CG 27.560 -766 L CD1 25.170 -766 L CD2 27.410 -766 L N 123.170 -767 K H 8.770 -767 K HA 3.850 -767 K HB2 1.970 -767 K HB3 1.970 -767 K HG2 1.430 -767 K HG3 1.430 -767 K HD2 1.850 -767 K HD3 1.850 -767 K HE2 3.030 -767 K HE3 3.030 -767 K CA 61.080 -767 K CB 32.830 -767 K C 180.000 -767 K CG 27.400 -767 K CD 30.140 -767 K CE 42.120 -767 K N 118.900 -768 A H 8.130 -768 A HA 4.260 -768 A HB 1.610 -768 A CA 54.630 -768 A CB 17.910 -768 A C 179.980 -768 A N 121.230 -769 W H 8.470 -769 W HA 4.070 -769 W HB2 3.740 -769 W HB3 3.310 -769 W HD1 7.280 -769 W HE3 6.800 -769 W HZ2 6.870 -769 W HZ3 7.490 -769 W HE1 10.260 -769 W CA 62.910 -769 W CB 29.260 -769 W C 179.060 -769 W N 122.400 -769 W NE1 129.920 -770 V H 8.980 -770 V HA 3.380 -770 V HB 2.290 -770 V HG1 1.040 -770 V HG2 1.380 -770 V CA 66.490 -770 V CB 31.920 -770 V C 178.300 -770 V CG1 21.600 -770 V CG2 23.720 -770 V N 118.990 -771 A H 7.820 -771 A HA 4.050 -771 A HB 1.520 -771 A CA 54.840 -771 A CB 17.880 -771 A C 179.680 -771 A N 121.780 -772 K H 7.440 -772 K HA 4.080 -772 K HB2 1.780 -772 K HB3 1.780 -772 K HG2 1.440 -772 K HG3 1.390 -772 K HD2 1.790 -772 K HD3 1.660 -772 K HE2 2.950 -772 K HE3 2.950 -772 K CA 58.030 -772 K CB 32.240 -772 K C 178.110 -772 K CG 24.730 -772 K CD 29.640 -772 K CE 42.030 -772 K N 116.980 -773 A H 7.850 -773 A HA 3.860 -773 A HB 0.660 -773 A CA 53.480 -773 A CB 18.390 -773 A C 178.720 -773 A N 121.290 -774 T H 7.450 -774 T HA 4.270 -774 T HG2 1.250 -774 T CA 61.950 -774 T CB 69.790 -774 T C 174.400 -774 T CG2 21.640 -774 T N 107.930 -775 K H 7.690 -775 K HA 4.320 -775 K HB2 1.880 -775 K HB3 1.880 -775 K HG2 1.500 -775 K HG3 1.500 -775 K HD2 1.720 -775 K HD3 1.720 -775 K HE2 3.030 -775 K HE3 3.030 -775 K CG 29.490 -775 K CD 24.530 -775 K CE 42.180 -776 K H 7.910 -776 K HA 4.200 -776 K HB2 1.840 -776 K HB3 1.840 -776 K HG2 1.430 -776 K HG3 1.430 -776 K HD2 1.730 -776 K HD3 1.730 -776 K HE2 3.030 -776 K HE3 3.030 - -S2 - -pH -6.50 diff --git a/train_model/shifts/R084_bmr5355.tab b/train_model/shifts/R084_bmr5355.tab deleted file mode 100644 index b70a5df..0000000 --- a/train_model/shifts/R084_bmr5355.tab +++ /dev/null @@ -1,1065 +0,0 @@ -DATA SEQUENCE HGMASETFEFEITQLMSLIINTNKEIFLRELISNASDALDKIRYKSLSDPKQLETEPDLFIRITPKPEQKVLEIRDSGIGMTKAELINNLGTITKAFMEALSAGADVSMIGQFGVGFYSLFLVADRVQVISKSNDDEQYIWESNAGGSFTVTLDEVNERIGRGTILRLFLKDDQLEYLEEKRIKEVIKRHSEFVAYIQL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - --1 H CA 56.640 --1 H C 176.110 --1 H CB 30.510 -0 G H 8.380 -0 G HA2 3.930 -1 M H 8.310 -1 M HA 4.500 -1 M HB2 2.000 -1 M HB3 2.090 -2 A H 8.500 -2 A CA 52.670 -2 A HA 4.410 -2 A C 177.520 -2 A CB 18.770 -2 A HB 1.440 -3 S N 115.150 -3 S H 8.060 -3 S CA 58.130 -3 S HA 4.910 -3 S C 173.870 -3 S CB 64.810 -3 S HB2 3.670 -4 E N 124.200 -4 E H 8.430 -4 E CA 55.760 -4 E HA 4.450 -4 E C 174.480 -4 E CB 33.900 -5 T N 118.620 -5 T H 8.040 -5 T CA 61.750 -5 T C 172.730 -5 T CB 69.920 -6 F N 125.050 -6 F H 8.570 -6 F HA 4.320 -6 F C 173.900 -6 F CB 42.780 -6 F HD1 6.820 -7 E N 118.930 -7 E H 8.340 -7 E CA 55.530 -7 E HA 4.610 -7 E CB 30.810 -8 F N 120.770 -8 F H 8.100 -8 F CA 59.700 -8 F C 176.740 -8 F CB 40.780 -11 E CA 60.400 -11 E C 178.700 -11 E CB 29.320 -12 I N 118.940 -12 I H 7.500 -12 I CA 64.110 -12 I C 177.980 -12 I CB 37.880 -13 T N 117.620 -13 T H 7.630 -14 Q H 7.900 -14 Q HA 3.950 -15 L H 7.950 -16 M H 8.490 -17 S H 7.790 -17 S CA 61.610 -17 S HA 4.060 -17 S C 176.650 -17 S CB 62.790 -17 S HB2 3.900 -18 L N 121.870 -18 L H 7.760 -18 L CA 58.080 -18 L HA 4.090 -18 L C 180.520 -18 L CB 41.510 -19 I N 119.990 -19 I H 8.340 -19 I CA 64.350 -19 I HA 3.590 -19 I C 177.830 -19 I CB 36.970 -20 I N 118.660 -20 I H 8.460 -20 I CA 64.590 -20 I HA 3.930 -20 I C 177.250 -20 I CB 37.790 -21 N N 114.560 -21 N H 7.360 -21 N CA 54.090 -21 N C 175.700 -21 N CB 40.520 -22 T N 116.760 -22 T H 7.460 -22 T HA 4.310 -22 T HG2 1.180 -26 N CA 52.100 -26 N C 175.110 -26 N CB 37.720 -27 K N 117.890 -27 K H 8.190 -27 K CA 59.650 -27 K C 176.800 -27 K CB 31.980 -28 E N 115.540 -28 E H 8.520 -28 E CA 58.350 -28 E HA 4.070 -28 E C 175.980 -28 E CB 28.430 -29 I N 113.550 -29 I H 7.070 -29 I CA 62.750 -29 I HA 3.540 -29 I C 176.890 -29 I CB 37.780 -30 F N 121.220 -30 F H 8.140 -30 F CA 59.580 -30 F C 176.100 -30 F CB 37.380 -31 L N 123.330 -31 L H 5.970 -31 L CA 56.920 -31 L HA 3.060 -31 L C 178.310 -31 L CB 40.240 -32 R N 118.100 -32 R H 6.500 -32 R CA 58.720 -32 R HA 3.600 -32 R C 179.290 -32 R CB 28.920 -33 E N 116.860 -33 E H 7.610 -33 E CA 57.950 -33 E HA 3.980 -33 E C 179.550 -33 E CB 28.150 -34 L N 118.860 -34 L H 8.030 -34 L CA 57.670 -34 L HA 4.080 -34 L C 181.120 -34 L CB 39.610 -35 I N 122.990 -35 I H 8.440 -35 I CA 65.510 -35 I HA 3.630 -35 I C 177.800 -35 I CB 36.100 -36 S N 117.820 -36 S H 8.210 -36 S CA 62.140 -36 S HA 4.220 -36 S C 177.090 -36 S CB 62.570 -37 N N 119.650 -37 N H 7.940 -37 N CA 56.010 -37 N HA 4.340 -37 N C 178.070 -37 N CB 37.960 -38 A N 124.820 -38 A H 7.800 -38 A CA 54.910 -38 A HA 4.100 -38 A C 178.660 -38 A CB 18.020 -38 A HB 1.470 -39 S N 112.670 -39 S H 8.560 -39 S CA 61.820 -39 S C 176.760 -39 S CB 63.140 -40 D N 119.870 -40 D H 8.170 -40 D CA 57.630 -40 D HA 4.360 -40 D C 178.400 -40 D CB 40.500 -41 A N 122.830 -41 A H 7.760 -41 A CA 55.320 -41 A HA 4.110 -41 A C 182.030 -41 A CB 18.410 -41 A HB 1.610 -42 L N 124.550 -42 L H 8.280 -42 L CA 57.880 -42 L HA 3.830 -42 L C 178.250 -42 L CB 40.390 -43 D N 120.840 -43 D H 8.870 -43 D CA 57.460 -43 D C 179.390 -44 K H 7.950 -44 K CA 60.320 -44 K HA 4.120 -44 K C 180.620 -44 K CB 32.750 -45 I N 118.570 -45 I H 7.510 -45 I CA 60.000 -45 I HA 4.490 -45 I C 176.410 -45 I CB 37.960 -46 R N 128.090 -46 R H 8.640 -46 R CA 60.170 -46 R HA 3.870 -46 R C 179.820 -46 R CB 29.560 -47 Y N 118.470 -47 Y H 8.620 -47 Y CA 61.240 -47 Y HA 4.310 -47 Y C 179.640 -47 Y CB 37.480 -48 K N 120.560 -48 K H 7.900 -48 K CA 59.380 -48 K HA 4.030 -48 K C 179.090 -48 K CB 32.670 -49 S N 113.490 -49 S H 8.220 -49 S CA 60.360 -49 S HA 4.310 -49 S C 175.080 -49 S CB 63.410 -50 L N 122.140 -50 L H 7.360 -50 L CA 57.480 -50 L HA 4.120 -50 L C 179.050 -50 L CB 40.610 -51 S H 7.170 -51 S CA 58.580 -51 S HA 4.590 -51 S C 174.510 -51 S CB 63.940 -52 D N 118.600 -52 D H 7.430 -52 D CA 51.760 -52 D HA 5.060 -52 D C 173.560 -53 P CA 65.070 -53 P C 179.470 -53 P CB 31.570 -54 K N 118.450 -54 K H 8.050 -54 K CA 58.630 -54 K HA 4.070 -54 K C 179.640 -54 K CB 30.910 -55 Q N 116.570 -55 Q H 7.960 -55 Q CA 57.210 -55 Q HA 3.750 -55 Q C 177.180 -55 Q CB 27.210 -56 L N 113.620 -56 L H 7.220 -56 L CA 55.070 -56 L HA 4.220 -56 L C 179.260 -56 L CB 42.190 -57 E N 116.870 -57 E H 7.450 -57 E CA 59.360 -57 E HA 3.850 -57 E C 177.130 -57 E CB 29.320 -58 T N 105.750 -58 T H 7.040 -58 T CA 62.440 -58 T HA 3.910 -58 T C 175.860 -58 T CB 68.800 -59 E H 7.200 -59 E CA 55.370 -59 E HA 4.570 -59 E C 172.550 -59 E CB 29.270 -60 P CA 64.830 -60 P C 176.310 -60 P CB 32.140 -61 D H 8.600 -61 D CA 53.850 -61 D HA 4.890 -61 D C 175.610 -61 D CB 42.180 -61 D HB2 2.750 -62 L N 123.200 -62 L H 8.320 -62 L CA 53.840 -62 L HA 4.220 -62 L C 174.720 -62 L CB 40.180 -63 F N 120.290 -63 F H 7.610 -63 F CA 56.470 -63 F HA 4.950 -63 F C 171.760 -63 F CB 41.720 -64 I N 118.880 -64 I H 8.190 -64 I CA 60.320 -64 I HA 4.920 -64 I C 174.550 -64 I CB 39.750 -65 R N 128.960 -65 R H 10.050 -65 R CA 54.670 -65 R HA 5.560 -65 R C 175.220 -65 R CB 34.160 -66 I N 130.550 -66 I H 9.070 -66 I CA 60.480 -66 I HA 5.050 -66 I C 174.680 -66 I CB 38.870 -67 T N 122.310 -67 T H 9.260 -67 T CA 59.450 -67 T HA 4.860 -67 T C 172.830 -67 T CB 71.120 -68 P CA 62.360 -68 P C 176.380 -68 P CB 33.160 -69 K N 122.460 -69 K H 9.120 -69 K CA 53.370 -69 K HA 4.980 -69 K C 175.770 -69 K CB 31.520 -70 P CA 65.970 -70 P C 179.400 -70 P CB 31.660 -71 E N 118.770 -71 E H 9.500 -71 E CA 59.190 -71 E HA 4.170 -71 E C 177.620 -71 E CB 28.060 -72 Q N 115.910 -72 Q H 7.280 -72 Q CA 55.450 -72 Q HA 4.460 -72 Q C 174.540 -73 K N 115.440 -73 K H 7.880 -73 K CA 58.410 -73 K HA 3.510 -73 K C 173.820 -73 K CB 29.180 -74 V N 116.720 -74 V H 7.150 -74 V CA 58.870 -74 V HA 5.080 -74 V C 173.410 -75 L N 126.570 -75 L H 8.480 -75 L CA 53.230 -75 L HA 4.660 -75 L C 174.760 -75 L CB 46.110 -76 E N 125.130 -76 E H 8.120 -76 E CA 54.350 -76 E HA 5.720 -76 E C 176.290 -76 E CB 31.540 -77 I N 122.850 -77 I H 9.050 -77 I CA 60.980 -77 I HA 4.690 -77 I C 174.520 -77 I CB 39.840 -78 R N 131.100 -78 R H 9.770 -78 R CA 52.910 -78 R HA 5.810 -78 R C 173.860 -78 R CB 32.900 -79 D N 122.360 -79 D H 9.590 -79 D CA 52.710 -79 D HA 5.590 -79 D C 176.860 -79 D CB 46.750 -80 S N 115.780 -80 S H 7.470 -80 S CA 54.850 -80 S C 174.120 -80 S CB 62.090 -81 G N 110.140 -81 G H 9.910 -81 G CA 44.570 -81 G C 172.460 -82 I N 116.200 -82 I H 6.880 -82 I CA 62.900 -82 I CB 39.800 -83 G N 106.400 -83 G H 7.670 -83 G CA 43.810 -83 G HA2 3.890 -83 G HA3 3.140 -83 G C 172.320 -84 M N 118.140 -84 M H 8.150 -84 M CA 54.590 -84 M HA 4.890 -84 M C 175.680 -84 M CB 36.620 -85 T N 113.820 -85 T H 9.000 -85 T CA 60.610 -85 T C 173.970 -86 K N 120.870 -86 K H 8.800 -86 K CA 61.220 -86 K C 177.940 -87 A N 116.580 -87 A H 8.020 -87 A CA 54.820 -87 A HB 1.260 -88 E H 7.640 -88 E HA 3.790 -89 L H 8.580 -90 I H 7.440 -91 N H 8.360 -91 N HA 4.540 -92 N H 9.170 -92 N C 176.910 -93 L N 115.160 -93 L H 6.840 -93 L CA 54.750 -93 L HA 4.160 -93 L C 178.260 -93 L CB 38.850 -94 G H 7.130 -94 G CA 47.070 -94 G C 174.460 -95 T N 111.950 -95 T H 7.680 -95 T CA 63.800 -96 I N 121.150 -96 I H 8.290 -96 I CA 61.730 -96 I HA 4.450 -101 T C 176.230 -102 K N 121.620 -102 K H 8.090 -102 K CA 59.750 -102 K C 178.680 -103 A N 120.830 -103 A H 7.890 -103 A CA 54.840 -103 A HA 4.150 -103 A C 180.560 -103 A CB 17.930 -103 A HB 1.660 -104 F N 120.380 -104 F H 8.320 -104 F CA 59.250 -104 F CB 37.990 -105 M N 117.580 -105 M H 8.000 -105 M CA 59.730 -105 M C 179.550 -105 M CB 31.990 -106 E N 119.800 -106 E H 8.100 -106 E CA 59.240 -106 E HA 3.900 -106 E C 179.460 -106 E CB 28.720 -107 A N 124.280 -107 A H 7.750 -107 A CA 55.060 -107 A HA 4.120 -107 A C 181.200 -107 A CB 17.070 -107 A HB 1.330 -108 L N 120.620 -108 L H 8.320 -108 L CA 57.680 -108 L C 181.310 -108 L CB 40.830 -109 S N 116.040 -109 S H 7.820 -109 S CA 61.330 -109 S HA 4.210 -109 S C 174.700 -110 A N 122.570 -110 A H 7.390 -110 A CA 51.750 -110 A HA 4.510 -110 A C 177.630 -110 A CB 18.620 -110 A HB 1.470 -111 G N 106.350 -111 G H 7.680 -111 G CA 45.400 -111 G HA2 4.410 -111 G HA3 3.720 -111 G C 174.980 -112 A N 123.290 -112 A H 8.030 -112 A CA 52.300 -112 A HA 4.350 -112 A C 175.350 -112 A HB 1.250 -113 D N 118.330 -113 D H 8.000 -113 D CA 53.480 -113 D HA 4.780 -113 D C 177.420 -113 D CB 44.010 -114 V N 121.580 -114 V H 8.020 -114 V CA 64.900 -114 V C 175.690 -115 S N 114.230 -115 S H 8.650 -115 S CA 61.020 -115 S C 176.010 -115 S CB 62.800 -116 M N 120.510 -116 M H 8.050 -116 M CA 56.460 -116 M HA 4.540 -116 M C 176.650 -116 M CB 32.440 -117 I N 119.720 -117 I H 7.810 -117 I CA 65.290 -117 I C 175.600 -117 I CB 36.890 -118 G N 109.650 -118 G H 7.930 -118 G CA 46.720 -118 G HA2 4.180 -118 G HA3 3.790 -118 G C 177.890 -119 Q N 120.700 -119 Q H 8.060 -119 Q CA 57.300 -119 Q HA 4.060 -119 Q C 176.850 -119 Q CB 27.520 -120 F N 115.710 -120 F H 7.360 -120 F CA 58.060 -120 F HA 4.520 -120 F C 176.150 -120 F CB 39.960 -121 G N 106.100 -121 G H 7.710 -121 G CA 46.400 -121 G HA2 4.140 -121 G HA3 4.030 -121 G C 175.070 -122 V N 108.510 -122 V H 6.690 -122 V CA 59.730 -122 V HA 4.950 -122 V C 175.780 -122 V CB 30.580 -123 G N 108.590 -123 G H 8.860 -123 G CA 47.610 -123 G C 175.590 -124 F N 124.210 -124 F H 9.030 -124 F CA 61.330 -124 F C 174.900 -124 F CB 40.170 -125 Y N 109.920 -125 Y H 7.240 -125 Y CA 61.130 -125 Y C 176.740 -125 Y CB 37.320 -126 S N 114.170 -126 S H 8.110 -126 S CA 61.970 -126 S HA 4.540 -126 S C 175.930 -126 S CB 62.830 -127 L N 123.300 -127 L H 7.610 -127 L CA 58.160 -127 L C 177.510 -127 L CB 39.980 -128 F N 118.460 -128 F H 7.470 -128 F CA 60.770 -128 F HA 4.960 -128 F C 175.640 -128 F CB 37.200 -129 L N 118.150 -129 L H 8.080 -129 L CA 57.520 -129 L HA 4.280 -129 L C 179.000 -129 L CB 42.810 -130 V N 104.070 -130 V H 6.890 -130 V CA 60.360 -130 V HA 4.540 -130 V C 172.930 -130 V CB 32.930 -131 A N 124.940 -131 A H 7.740 -131 A CA 50.970 -131 A HA 5.040 -131 A C 175.320 -131 A CB 21.880 -131 A HB 1.030 -132 D N 117.580 -132 D H 8.260 -132 D CA 54.230 -132 D HA 4.910 -132 D C 175.670 -132 D CB 42.160 -133 R N 115.280 -133 R H 7.560 -133 R CA 55.050 -133 R HA 5.060 -133 R C 173.000 -133 R CB 32.950 -134 V N 121.880 -134 V H 8.740 -134 V HA 5.720 -134 V C 173.610 -134 V CB 34.790 -135 Q N 123.420 -135 Q H 8.930 -135 Q CA 54.030 -135 Q HA 5.650 -135 Q C 174.640 -135 Q CB 30.930 -135 Q HE22 9.090 -136 V N 125.740 -136 V H 10.460 -136 V CA 61.610 -136 V HA 4.890 -136 V C 174.420 -136 V CB 32.380 -137 I N 130.550 -137 I H 9.610 -137 I CA 60.000 -137 I HA 5.180 -137 I C 175.830 -137 I CB 39.370 -138 S N 119.700 -138 S H 9.260 -138 S CA 57.200 -138 S HA 5.540 -138 S C 171.800 -138 S CB 67.020 -138 S HB2 3.420 -138 S HB3 3.880 -139 K N 127.640 -139 K H 9.370 -139 K CA 53.880 -139 K HA 4.820 -139 K C 173.920 -139 K CB 36.490 -140 S N 123.630 -140 S H 9.320 -140 S CA 55.160 -140 S HA 4.950 -140 S C 176.840 -140 S CB 63.500 -141 N N 126.810 -141 N H 10.390 -141 N CA 55.370 -141 N HA 4.380 -141 N C 177.000 -141 N CB 37.060 -142 D N 116.470 -142 D H 8.260 -142 D CA 54.640 -142 D C 174.810 -142 D CB 41.910 -143 D N 121.360 -143 D H 8.030 -143 D HA 5.030 -143 D C 174.150 -143 D CB 45.050 -144 E N 116.590 -144 E H 9.150 -144 E CA 54.470 -144 E HA 4.450 -144 E C 174.180 -145 Q N 119.930 -145 Q H 8.410 -145 Q CA 56.530 -145 Q HA 5.130 -145 Q C 175.790 -145 Q NE2 122.150 -145 Q HE21 7.800 -146 Y N 125.560 -146 Y H 8.690 -146 Y CA 58.820 -146 Y HA 5.030 -146 Y C 173.940 -146 Y CB 45.700 -147 I N 116.380 -147 I H 9.210 -147 I CA 60.310 -147 I HA 5.150 -147 I C 176.070 -147 I CB 41.750 -148 W N 134.940 -148 W H 10.370 -148 W CA 56.000 -148 W HA 5.920 -148 W C 175.630 -148 W CB 34.660 -149 E N 129.050 -149 E H 9.060 -149 E CA 55.350 -149 E HA 5.660 -149 E C 174.350 -149 E CB 33.080 -150 S N 116.210 -150 S H 8.210 -150 S CA 57.920 -150 S HA 4.800 -150 S C 173.500 -150 S CB 67.670 -151 N N 125.380 -151 N H 8.570 -151 N CA 52.520 -151 N HA 5.330 -151 N C 175.100 -151 N CB 38.600 -152 A N 117.880 -152 A H 8.590 -152 A CA 53.630 -152 A HA 3.920 -152 A C 176.710 -152 A CB 16.640 -152 A HB 1.140 -153 G N 106.550 -153 G H 8.110 -153 G CA 45.250 -153 G HA2 4.280 -153 G HA3 3.870 -153 G C 175.370 -154 G N 106.060 -154 G H 8.400 -154 G CA 46.500 -154 G HA2 4.220 -154 G C 174.580 -155 S N 115.090 -155 S H 7.980 -155 S CA 57.000 -155 S HA 5.390 -155 S C 172.350 -155 S CB 66.870 -156 F N 119.350 -156 F H 8.770 -156 F CA 55.270 -156 F HA 5.200 -156 F C 172.950 -156 F CB 41.060 -157 T N 110.240 -157 T H 8.540 -157 T CA 59.340 -157 T HA 5.610 -157 T C 174.890 -157 T CB 72.260 -158 V N 120.900 -158 V H 9.060 -158 V CA 61.760 -158 V HA 5.540 -158 V C 176.300 -158 V CB 34.910 -159 T N 124.990 -159 T H 9.320 -159 T CA 61.640 -159 T HA 5.040 -159 T C 173.570 -160 L N 131.290 -160 L H 9.000 -160 L CA 56.950 -160 L C 176.680 -160 L CB 41.380 -161 D N 127.160 -161 D H 8.470 -161 D CA 54.540 -161 D HA 4.420 -161 D C 177.250 -162 E N 128.370 -162 E H 8.800 -162 E CA 55.330 -162 E HA 4.700 -162 E C 176.360 -162 E CB 30.550 -163 V N 115.150 -163 V H 8.640 -163 V CA 62.670 -163 V HA 4.470 -163 V C 176.280 -163 V CB 34.680 -164 N N 121.570 -164 N H 9.890 -164 N CA 54.260 -164 N HA 4.810 -164 N C 176.160 -164 N CB 39.230 -165 E N 120.660 -165 E H 8.820 -165 E CA 56.740 -165 E HA 4.120 -165 E C 175.750 -165 E CB 29.210 -166 R N 121.380 -166 R H 8.630 -166 R CA 54.970 -166 R HA 4.410 -166 R C 177.810 -166 R CB 30.330 -167 I N 123.380 -167 I H 8.530 -167 I CA 60.520 -167 I HA 4.170 -167 I C 176.390 -167 I CB 39.350 -168 G N 114.410 -168 G H 8.380 -168 G CA 47.840 -168 G HA2 3.640 -168 G C 174.500 -169 R N 118.930 -169 R H 7.330 -169 R CA 57.010 -169 R C 174.260 -169 R CB 30.790 -170 G N 116.440 -170 G H 9.320 -170 G CA 43.630 -170 G C 171.990 -171 T N 116.500 -171 T H 7.850 -171 T CA 61.810 -171 T HA 5.340 -171 T C 173.260 -171 T CB 72.450 -172 I N 125.380 -172 I H 9.990 -172 I CA 61.430 -172 I HA 4.500 -172 I C 174.750 -172 I CB 41.420 -173 L N 128.630 -173 L H 9.130 -173 L CA 53.870 -173 L HA 4.900 -173 L C 175.150 -173 L CB 42.350 -174 R N 125.400 -174 R H 9.670 -174 R CA 55.360 -174 R HA 4.480 -174 R C 173.160 -174 R CB 31.000 -175 L N 125.800 -175 L H 8.830 -175 L CA 54.690 -175 L HA 4.440 -175 L CB 42.160 -176 F N 123.960 -176 F H 8.150 -176 F CA 57.350 -176 F HA 4.580 -176 F C 175.210 -176 F CB 36.450 -177 L N 122.070 -177 L H 7.750 -177 L CA 55.640 -177 L HA 4.340 -177 L C 177.790 -177 L CB 42.270 -178 K N 120.270 -178 K H 8.480 -178 K CA 56.430 -178 K HA 4.270 -178 K C 178.400 -178 K CB 34.350 -179 D N 119.180 -179 D H 8.660 -179 D CA 57.380 -179 D HA 4.310 -179 D C 177.150 -179 D CB 40.630 -180 D N 114.160 -180 D H 8.440 -180 D CA 53.400 -180 D HA 4.840 -180 D C 177.360 -180 D CB 39.490 -181 Q N 120.060 -181 Q H 8.020 -181 Q CA 54.050 -181 Q HA 4.960 -181 Q C 175.740 -181 Q CB 27.580 -182 L N 115.300 -182 L H 7.730 -182 L CA 56.440 -182 L HA 4.040 -182 L C 179.930 -182 L CB 38.530 -183 E N 121.170 -183 E H 8.700 -183 E CA 58.250 -183 E C 176.760 -183 E CB 28.190 -184 Y N 114.780 -184 Y H 6.720 -184 Y CA 60.320 -184 Y HA 4.190 -184 Y CB 36.800 -185 L N 111.280 -185 L H 7.360 -185 L CA 54.030 -185 L HA 4.370 -185 L C 177.020 -185 L CB 41.720 -186 E N 117.860 -186 E H 7.460 -186 E CA 55.370 -186 E HA 4.320 -186 E C 177.100 -186 E CB 29.550 -187 E N 127.610 -187 E H 9.060 -187 E CA 60.780 -187 E C 177.850 -187 E CB 29.200 -188 K N 116.990 -188 K H 8.890 -188 K CA 59.890 -188 K HA 3.930 -188 K C 178.880 -188 K CB 31.740 -189 R N 120.240 -189 R H 6.910 -189 R CA 57.210 -189 R HA 4.220 -189 R C 178.120 -189 R CB 29.400 -190 I N 118.860 -190 I H 8.130 -190 I CA 65.670 -190 I HA 3.460 -190 I C 178.370 -190 I CB 37.610 -191 K N 116.750 -191 K H 8.470 -191 K CA 60.550 -191 K HA 3.790 -191 K C 179.300 -191 K CB 32.080 -192 E N 119.840 -192 E H 7.670 -192 E CA 59.180 -192 E HA 4.020 -192 E C 179.070 -192 E CB 29.260 -193 V N 121.150 -193 V H 8.030 -193 V CA 66.740 -193 V C 178.970 -193 V CB 31.230 -194 I N 120.030 -194 I H 8.370 -194 I CA 65.050 -194 I HA 3.600 -194 I C 178.340 -194 I CB 37.370 -195 K H 7.890 -195 K CA 58.630 -195 K C 177.980 -196 R N 115.980 -196 R H 7.500 -196 R CA 58.400 -196 R HA 3.980 -196 R C 178.380 -196 R CB 30.430 -197 H N 113.570 -197 H H 7.710 -197 H CA 57.450 -197 H HA 4.890 -197 H C 177.290 -197 H CB 33.550 -198 S N 116.070 -198 S H 8.420 -198 S CA 58.250 -198 S C 175.290 -198 S CB 63.780 -199 E H 8.010 -199 E HA 3.830 -200 F H 8.030 -200 F HA 4.660 -200 F HB2 2.900 -200 F HB3 3.270 -201 V H 7.220 -201 V HA 3.970 -202 A H 8.930 -202 A HA 4.090 -202 A HB 1.080 -203 Y H 6.700 -205 I H 7.990 -205 I HA 4.670 -206 Q H 9.550 -206 Q HA 4.420 -207 L H 7.720 -207 L HA 4.700 -207 L HB2 1.510 -207 L HB3 1.710 - -S2 -8 0.82681313255 F -11 0.891851100988 E -12 0.87765623532 I -13 0.867906943965 T -14 0.865914496652 Q -15 0.875840703799 L -16 0.883138583199 M -17 0.886576286088 S -18 0.882584216408 L -19 0.869754440314 I -20 0.83980769566 I -21 0.789436280656 N -22 0.731274383407 T -31 0.922046118974 L -36 0.870573529556 S -38 0.856304038377 A -40 0.904338024363 D -103 0.870165150267 A -111 0.796410698765 G -175 0.653479422576 L -188 0.893724686071 K -189 0.873519085003 R -192 0.898562802484 E - -pH -8.00 diff --git a/train_model/shifts/R085_bmr4094.tab b/train_model/shifts/R085_bmr4094.tab deleted file mode 100644 index 77ed241..0000000 --- a/train_model/shifts/R085_bmr4094.tab +++ /dev/null @@ -1,1579 +0,0 @@ -DATA SEQUENCE EAEAHKCDITLQEIIKTLNSLTEQKTLCTELTVTDIFAASKDTTEKETFCRAATVLRQFYSHHEKDTRCLGATAQQFHRHKQLIRFLKRLDRNLWGLAGLNSCPVKEADQSTLENFLERLKTIMREKYSKCSS - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - --3 E HA 4.080 --3 E HB2 2.150 --3 E HB3 2.150 --3 E HG2 2.420 --3 E HG3 2.420 --3 E C 172.400 --3 E CA 55.430 --3 E CB 30.130 --3 E CG 34.030 --2 A HA 4.380 --2 A HB 1.420 --2 A C 177.300 --2 A CA 52.530 --2 A CB 18.630 --2 A N 125.500 --1 E H 8.470 --1 E HA 4.250 --1 E HB2 2.010 --1 E HB3 1.950 --1 E HG2 2.290 --1 E HG3 2.290 --1 E C 176.200 --1 E CA 56.530 --1 E CB 30.130 --1 E CG 36.130 --1 E N 120.700 -0 A H 8.270 -0 A HA 4.300 -0 A HB 1.330 -0 A C 177.500 -0 A CA 52.430 -0 A CB 19.130 -0 A N 124.800 -1 H H 8.410 -1 H HA 4.730 -1 H HB2 3.310 -1 H HB3 3.190 -1 H HD2 7.290 -1 H HE1 8.550 -1 H C 174.300 -1 H CA 55.030 -1 H CB 29.030 -1 H CD2 120.030 -1 H CE1 136.230 -1 H N 117.400 -2 K H 8.220 -2 K HA 4.480 -2 K HB2 1.880 -2 K HB3 1.780 -2 K HG2 1.460 -2 K HG3 1.460 -2 K HE2 3.170 -2 K HE3 2.670 -2 K C 176.600 -2 K CA 56.330 -2 K CB 33.230 -2 K CG 24.630 -2 K CE 40.830 -2 K N 121.600 -3 C H 8.580 -3 C HA 4.700 -3 C HB2 2.980 -3 C HB3 3.150 -3 C C 174.300 -3 C CA 54.930 -3 C CB 41.630 -3 C N 120.100 -4 D H 8.410 -4 D HA 4.620 -4 D HB2 2.810 -4 D HB3 2.690 -4 D C 177.400 -4 D CA 54.630 -4 D CB 42.430 -4 D N 123.000 -5 I H 8.430 -5 I HA 4.060 -5 I HB 1.990 -5 I HG12 1.540 -5 I HG13 1.370 -5 I HG2 1.010 -5 I HD1 0.920 -5 I C 177.300 -5 I CA 63.630 -5 I CB 38.130 -5 I CG1 28.130 -5 I CG2 17.630 -5 I CD1 13.330 -5 I N 123.300 -6 T H 8.310 -6 T HA 3.990 -6 T HB 4.120 -6 T HG2 1.240 -6 T C 176.700 -6 T CA 65.630 -6 T CB 68.330 -6 T CG2 22.330 -6 T N 117.100 -7 L H 7.760 -7 L HA 3.960 -7 L HB2 1.680 -7 L HB3 1.850 -7 L HG 1.740 -7 L HD1 0.940 -7 L HD2 0.850 -7 L C 178.500 -7 L CA 57.930 -7 L CB 41.730 -7 L CG 27.830 -7 L CD1 25.230 -7 L CD2 24.930 -7 L N 121.200 -8 Q H 7.860 -8 Q HA 3.740 -8 Q HB2 2.170 -8 Q HB3 2.170 -8 Q HG2 2.420 -8 Q HG3 2.270 -8 Q HE21 7.170 -8 Q HE22 6.830 -8 Q C 178.500 -8 Q CA 59.430 -8 Q CB 28.530 -8 Q CG 34.230 -8 Q N 116.500 -8 Q NE2 111.100 -9 E H 7.960 -9 E HA 4.020 -9 E HB2 2.060 -9 E HB3 2.150 -9 E HG2 2.320 -9 E HG3 2.270 -9 E C 180.000 -9 E CA 59.130 -9 E CB 29.230 -9 E CG 35.930 -9 E N 118.900 -10 I H 8.120 -10 I HA 3.570 -10 I HB 2.010 -10 I HG12 1.910 -10 I HG13 0.790 -10 I HG2 0.800 -10 I HD1 0.670 -10 I C 177.300 -10 I CA 66.030 -10 I CB 37.830 -10 I CG1 30.330 -10 I CG2 17.130 -10 I CD1 14.530 -10 I N 122.200 -11 I H 7.980 -11 I HA 3.460 -11 I HB 1.740 -11 I HG12 1.350 -11 I HG13 0.950 -11 I HG2 0.710 -11 I HD1 0.570 -11 I C 177.700 -11 I CA 65.130 -11 I CB 37.230 -11 I CG1 29.530 -11 I CG2 16.530 -11 I CD1 12.230 -11 I N 120.200 -12 K H 8.030 -12 K HA 3.990 -12 K HB2 1.880 -12 K HB3 1.880 -12 K HG2 1.570 -12 K HG3 1.410 -12 K HD2 1.660 -12 K HD3 1.660 -12 K HE2 2.910 -12 K HE3 2.910 -12 K C 179.800 -12 K CA 59.930 -12 K CB 32.230 -12 K CG 25.130 -12 K CD 29.230 -12 K CE 41.820 -12 K N 119.400 -13 T H 8.130 -13 T HA 3.650 -13 T HB 4.250 -13 T HG2 1.140 -13 T C 176.300 -13 T CA 67.130 -13 T CB 67.930 -13 T CG2 22.630 -13 T N 116.800 -14 L H 8.550 -14 L HA 4.000 -14 L HB2 2.040 -14 L HB3 1.190 -14 L HG 1.800 -14 L HD1 0.710 -14 L HD2 0.940 -14 L C 179.100 -14 L CA 58.330 -14 L CB 41.830 -14 L CG 27.230 -14 L CD1 26.330 -14 L CD2 24.630 -14 L N 121.500 -15 N H 8.450 -15 N HA 4.330 -15 N HB2 2.940 -15 N HB3 2.820 -15 N HD21 7.480 -15 N HD22 6.590 -15 N C 177.500 -15 N CA 55.730 -15 N CB 37.130 -15 N N 119.700 -15 N ND2 110.200 -16 S H 7.760 -16 S HA 4.260 -16 S HB2 3.580 -16 S HB3 3.610 -16 S C 176.500 -16 S CA 61.830 -16 S CB 62.930 -16 S N 115.800 -17 L H 8.040 -17 L HA 4.070 -17 L HB2 1.920 -17 L HB3 1.510 -17 L HG 1.680 -17 L HD1 0.860 -17 L HD2 1.050 -17 L C 178.200 -17 L CA 57.230 -17 L CB 43.730 -17 L CG 27.530 -17 L CD1 27.130 -17 L CD2 25.430 -17 L N 120.300 -18 T H 7.660 -18 T HA 4.410 -18 T HB 4.510 -18 T HG2 1.210 -18 T C 175.300 -18 T CA 62.730 -18 T CB 69.230 -18 T CG2 21.830 -18 T N 107.000 -19 E H 7.370 -19 E HA 4.280 -19 E HB2 2.130 -19 E HB3 2.130 -19 E HG2 2.450 -19 E HG3 2.360 -19 E C 176.400 -19 E CA 57.330 -19 E CB 30.030 -19 E CG 35.930 -19 E N 119.800 -20 Q H 7.430 -20 Q HA 4.530 -20 Q HB2 2.110 -20 Q HB3 1.990 -20 Q HG2 2.350 -20 Q HG3 2.290 -20 Q HE21 7.430 -20 Q HE22 6.580 -20 Q C 174.600 -20 Q CA 54.430 -20 Q CB 29.830 -20 Q CG 33.230 -20 Q N 116.900 -20 Q NE2 110.600 -21 K H 8.140 -21 K HA 4.480 -21 K HB2 1.770 -21 K HB3 1.850 -21 K HG2 1.380 -21 K HG3 1.380 -21 K HD2 1.670 -21 K HD3 1.670 -21 K HE2 3.000 -21 K HE3 3.000 -21 K C 176.700 -21 K CA 56.330 -21 K CB 32.730 -21 K CG 24.630 -21 K CD 28.930 -21 K CE 41.830 -21 K N 122.600 -22 T H 8.260 -22 T HA 4.900 -22 T HB 4.600 -22 T HG2 1.290 -22 T C 175.200 -22 T CA 59.730 -22 T CB 71.630 -22 T CG2 21.930 -22 T N 114.900 -23 L H 8.460 -23 L HA 4.280 -23 L HB2 1.900 -23 L HB3 1.690 -23 L HG 1.820 -23 L HD1 0.970 -23 L HD2 0.970 -23 L C 178.800 -23 L CA 57.630 -23 L CB 42.330 -23 L CG 27.430 -23 L CD1 24.930 -23 L CD2 23.630 -23 L N 121.400 -24 C H 8.420 -24 C HA 4.570 -24 C HB2 3.630 -24 C HB3 3.140 -24 C C 175.800 -24 C CA 57.330 -24 C CB 40.730 -24 C N 114.200 -25 T H 7.760 -25 T HA 4.240 -25 T HB 4.510 -25 T HG2 1.350 -25 T C 174.100 -25 T CA 64.330 -25 T CB 67.930 -25 T CG2 22.330 -25 T N 107.700 -26 E HA 4.540 -26 E HB2 2.290 -26 E HB3 2.060 -26 E HG2 2.440 -26 E HG3 2.340 -26 E C 176.900 -26 E CA 55.930 -26 E CB 29.530 -26 E CG 35.930 -26 E N 117.400 -27 L H 7.050 -27 L HA 4.480 -27 L HB2 2.050 -27 L HB3 1.620 -27 L HG 1.840 -27 L HD1 0.630 -27 L HD2 0.860 -27 L C 176.600 -27 L CA 54.930 -27 L CB 41.130 -27 L CG 27.230 -27 L CD1 25.230 -27 L CD2 21.930 -27 L N 118.600 -28 T H 7.770 -28 T HA 5.090 -28 T HB 4.220 -28 T HG2 1.120 -28 T C 174.900 -28 T CA 61.230 -28 T CB 71.530 -28 T CG2 21.330 -28 T N 107.500 -29 V H 8.980 -29 V HA 4.670 -29 V HB 1.890 -29 V HG1 0.700 -29 V HG2 0.280 -29 V C 174.600 -29 V CA 58.630 -29 V CB 35.930 -29 V CG1 23.330 -29 V CG2 18.430 -29 V N 113.300 -30 T H 7.810 -30 T HA 4.160 -30 T HB 3.830 -30 T HG2 1.100 -30 T C 173.300 -30 T CA 64.130 -30 T CB 69.230 -30 T CG2 22.630 -30 T N 118.300 -31 D H 8.660 -31 D HA 4.720 -31 D HB2 2.350 -31 D HB3 2.850 -31 D C 177.500 -31 D CA 52.830 -31 D CB 39.930 -31 D N 123.800 -32 I H 7.020 -32 I HA 4.150 -32 I HB 1.960 -32 I HG12 0.720 -32 I HG13 0.480 -32 I HG2 0.910 -32 I HD1 0.340 -32 I C 176.500 -32 I CA 61.430 -32 I CB 37.630 -32 I CG1 25.930 -32 I CG2 21.630 -32 I CD1 14.930 -32 I N 116.600 -33 F H 8.150 -33 F HA 4.480 -33 F HB2 3.120 -33 F HB3 3.250 -33 F HD1 7.270 -33 F HD2 7.270 -33 F HE1 6.650 -33 F HE2 6.650 -33 F HZ 6.550 -33 F C 177.000 -33 F CA 59.430 -33 F CB 37.930 -33 F CD1 131.730 -33 F CD2 131.730 -33 F CE1 131.030 -33 F CE2 131.030 -33 F CZ 127.930 -33 F N 119.900 -34 A H 7.460 -34 A HA 4.260 -34 A HB 1.440 -34 A C 177.900 -34 A CA 53.630 -34 A CB 18.330 -34 A N 123.700 -35 A H 7.680 -35 A HA 4.510 -35 A HB 1.380 -35 A C 177.600 -35 A CA 52.030 -35 A CB 19.030 -35 A N 120.300 -36 S H 7.770 -36 S HA 4.410 -36 S HB2 3.970 -36 S HB3 3.900 -36 S C 175.200 -36 S CA 58.630 -36 S CB 63.630 -36 S N 113.900 -37 K H 8.220 -37 K HA 4.330 -37 K HB2 1.810 -37 K HB3 1.810 -37 K HG2 1.440 -37 K HG3 1.440 -37 K HD2 1.860 -37 K HD3 1.700 -37 K HE2 3.040 -37 K HE3 3.040 -37 K C 176.400 -37 K CA 56.930 -37 K CB 32.430 -37 K CG 24.630 -37 K CD 28.730 -37 K CE 41.530 -37 K N 122.700 -38 D H 8.260 -38 D HA 4.680 -38 D HB2 2.790 -38 D HB3 2.610 -38 D C 175.900 -38 D CA 54.430 -38 D CB 40.730 -38 D N 119.300 -39 T H 7.770 -39 T HA 4.540 -39 T HB 4.130 -39 T HG2 1.200 -39 T C 174.700 -39 T CA 61.430 -39 T CB 70.130 -39 T CG2 21.130 -39 T N 114.400 -40 T H 8.360 -40 T HA 4.530 -40 T HB 4.590 -40 T HG2 1.340 -40 T C 175.700 -40 T CA 60.730 -40 T CB 71.130 -40 T CG2 21.730 -40 T N 114.400 -41 E H 8.720 -41 E HA 3.740 -41 E HB2 1.860 -41 E HB3 1.860 -41 E HG2 1.940 -41 E HG3 1.860 -41 E C 177.200 -41 E CA 59.530 -41 E CB 29.330 -41 E CG 36.730 -41 E N 122.700 -42 K H 7.980 -42 K HA 3.880 -42 K HB2 1.850 -42 K HB3 2.010 -42 K HG2 1.720 -42 K HG3 1.620 -42 K HD2 1.850 -42 K HD3 1.850 -42 K HE2 3.120 -42 K HE3 3.120 -42 K C 178.600 -42 K CA 60.530 -42 K CB 32.130 -42 K CG 26.030 -42 K CD 29.130 -42 K CE 41.830 -42 K N 116.100 -43 E H 7.530 -43 E HA 3.890 -43 E HB2 2.200 -43 E HB3 1.950 -43 E HG2 2.240 -43 E HG3 2.240 -43 E C 178.700 -43 E CA 59.830 -43 E CB 29.530 -43 E CG 37.230 -43 E N 117.700 -44 T H 8.030 -44 T HA 3.780 -44 T HB 4.110 -44 T HG2 1.110 -44 T CA 67.230 -44 T CB 67.630 -44 T CG2 21.430 -44 T N 117.900 -45 F H 8.300 -45 F HA 4.540 -45 F HB2 3.200 -45 F HB3 3.330 -45 F HD1 6.930 -45 F HD2 6.930 -45 F HE1 7.250 -45 F HE2 7.250 -45 F HZ 7.080 -45 F C 177.100 -45 F CA 58.530 -45 F CB 36.930 -45 F CD1 129.830 -45 F CD2 129.830 -45 F CE1 131.130 -45 F CE2 131.130 -45 F CZ 129.130 -45 F N 119.800 -46 C H 8.140 -46 C HA 4.020 -46 C HB2 3.050 -46 C HB3 3.310 -46 C C 177.800 -46 C CA 60.430 -46 C CB 40.730 -46 C N 119.200 -47 R H 9.010 -47 R HA 3.920 -47 R HB2 1.700 -47 R HB3 1.980 -47 R HG2 2.100 -47 R HG3 2.100 -47 R HD2 3.240 -47 R HD3 3.070 -47 R C 178.400 -47 R CA 60.130 -47 R CB 30.430 -47 R CG 28.630 -47 R CD 44.030 -47 R N 123.700 -48 A H 8.800 -48 A HA 4.250 -48 A HB 1.670 -48 A C 178.500 -48 A CA 55.330 -48 A CB 18.330 -48 A N 121.300 -49 A H 8.190 -49 A HA 4.040 -49 A HB 1.680 -49 A C 179.100 -49 A CA 55.730 -49 A CB 17.330 -49 A N 120.200 -50 T H 8.180 -50 T HA 3.850 -50 T HB 4.580 -50 T HG2 1.300 -50 T C 176.900 -50 T CA 67.430 -50 T CB 68.830 -50 T CG2 21.330 -50 T N 113.800 -51 V H 8.240 -51 V HA 3.880 -51 V HB 2.260 -51 V HG1 1.120 -51 V HG2 0.820 -51 V C 179.200 -51 V CA 66.330 -51 V CB 31.630 -51 V CG1 22.630 -51 V CG2 21.630 -51 V N 120.500 -52 L H 8.150 -52 L HA 4.040 -52 L HB2 2.270 -52 L HB3 1.470 -52 L HG 2.200 -52 L HD1 0.970 -52 L HD2 0.850 -52 L C 177.500 -52 L CA 58.130 -52 L CB 41.530 -52 L CG 26.330 -52 L CD1 26.630 -52 L CD2 23.530 -52 L N 121.000 -53 R H 8.320 -53 R HA 3.170 -53 R HB2 2.110 -53 R HB3 1.800 -53 R HG2 1.530 -53 R HG3 1.340 -53 R HD2 3.250 -53 R HD3 3.070 -53 R C 180.000 -53 R CA 58.430 -53 R CB 29.830 -53 R CG 25.630 -53 R CD 44.030 -53 R N 120.200 -54 Q H 8.090 -54 Q HA 3.870 -54 Q HB2 2.110 -54 Q HB3 2.330 -54 Q HG2 2.330 -54 Q HG3 2.110 -54 Q HE21 7.250 -54 Q HE22 6.760 -54 Q C 178.100 -54 Q CA 58.830 -54 Q CB 27.930 -54 Q CG 33.630 -54 Q N 120.600 -54 Q NE2 110.200 -55 F H 8.040 -55 F HA 4.370 -55 F HB2 3.190 -55 F HB3 3.490 -55 F HD1 7.150 -55 F HD2 7.150 -55 F HE1 6.990 -55 F HE2 6.990 -55 F HZ 7.350 -55 F C 179.200 -55 F CA 62.730 -55 F CB 38.730 -55 F CD1 132.130 -55 F CD2 132.130 -55 F CE1 131.030 -55 F CE2 131.030 -55 F CZ 118.730 -55 F N 119.200 -56 Y H 9.240 -56 Y HA 4.310 -56 Y HB2 2.950 -56 Y HB3 3.510 -56 Y HD1 6.980 -56 Y HD2 6.980 -56 Y HE1 6.860 -56 Y HE2 6.860 -56 Y C 177.700 -56 Y CA 60.830 -56 Y CB 37.730 -56 Y CD1 135.030 -56 Y CD2 135.030 -56 Y CE1 118.330 -56 Y CE2 118.330 -56 Y N 117.100 -57 S H 7.970 -57 S HA 4.460 -57 S HB2 3.840 -57 S HB3 3.770 -57 S C 176.200 -57 S CA 61.530 -57 S CB 62.530 -57 S N 118.900 -58 H H 7.550 -58 H HA 4.610 -58 H HB2 2.810 -58 H HB3 2.720 -58 H HD2 7.100 -58 H HE1 8.410 -58 H C 176.500 -58 H CA 56.530 -58 H CB 29.530 -58 H CD2 119.330 -58 H CE1 136.230 -58 H N 117.400 -59 H H 7.920 -59 H HA 5.080 -59 H HB2 2.290 -59 H HB3 3.470 -59 H HD2 6.070 -59 H HE1 8.500 -59 H C 175.200 -59 H CA 55.330 -59 H CB 28.530 -59 H CD2 122.230 -59 H CE1 137.530 -59 H N 111.400 -60 E H 8.090 -60 E HA 4.000 -60 E HB2 2.600 -60 E HB3 2.150 -60 E HG2 2.300 -60 E HG3 2.300 -60 E C 177.000 -60 E CA 61.230 -60 E CB 28.830 -60 E CG 36.030 -60 E N 124.300 -61 K H 8.590 -61 K HA 4.540 -61 K HB2 2.120 -61 K HB3 1.630 -61 K HG2 1.370 -61 K HG3 1.370 -61 K HD2 1.730 -61 K HD3 1.730 -61 K HE2 3.000 -61 K HE3 3.000 -61 K C 175.000 -61 K CA 54.330 -61 K CB 31.530 -61 K CG 25.130 -61 K CD 29.130 -61 K CE 41.830 -61 K N 116.300 -62 D H 6.610 -62 D HA 4.640 -62 D HB2 2.730 -62 D HB3 3.020 -62 D C 177.800 -62 D CA 53.430 -62 D CB 42.430 -62 D N 119.200 -63 T H 8.800 -63 T HA 3.930 -63 T HB 4.300 -63 T HG2 1.370 -63 T C 176.800 -63 T CA 65.330 -63 T CB 68.530 -63 T CG2 21.930 -63 T N 122.500 -64 R H 8.500 -64 R HA 4.130 -64 R HB2 1.890 -64 R HB3 1.890 -64 R HG2 1.750 -64 R HG3 1.730 -64 R HD2 3.310 -64 R HD3 3.220 -64 R C 177.700 -64 R CA 58.530 -64 R CB 29.930 -64 R CG 26.930 -64 R CD 43.330 -64 R N 121.500 -65 C H 7.460 -65 C HA 4.400 -65 C HB2 3.110 -65 C HB3 3.110 -65 C C 174.700 -65 C CA 56.530 -65 C N 113.300 -66 L H 7.370 -66 L HA 3.790 -66 L HB2 1.490 -66 L HB3 1.650 -66 L HG 1.490 -66 L HD1 0.760 -66 L HD2 0.760 -66 L C 176.400 -66 L CA 57.230 -66 L CB 42.630 -66 L CG 26.830 -66 L CD1 25.130 -66 L CD2 23.930 -66 L N 119.200 -67 G H 7.090 -67 G HA2 3.980 -67 G HA3 3.720 -67 G C 173.900 -67 G CA 45.230 -67 G N 99.100 -68 A H 8.400 -68 A HA 4.750 -68 A HB 1.480 -68 A C 177.800 -68 A CA 52.130 -68 A CB 21.230 -68 A N 120.700 -69 T H 7.580 -69 T HA 4.750 -69 T HB 4.700 -69 T HG2 1.280 -69 T C 174.900 -69 T CA 58.830 -69 T CB 72.430 -69 T CG2 21.430 -69 T N 107.100 -70 A H 7.870 -70 A HA 4.170 -70 A HB 1.500 -70 A C 180.300 -70 A CA 55.030 -70 A CB 17.830 -70 A N 124.600 -71 Q H 8.520 -71 Q HA 4.260 -71 Q HB2 2.200 -71 Q HB3 2.100 -71 Q HG2 2.510 -71 Q HG3 2.510 -71 Q HE21 7.530 -71 Q HE22 6.930 -71 Q C 179.000 -71 Q CA 59.330 -71 Q CB 28.330 -71 Q CG 34.130 -71 Q N 117.000 -71 Q NE2 111.600 -72 Q H 7.810 -72 Q HA 4.170 -72 Q HB2 2.350 -72 Q HB3 2.350 -72 Q HG2 2.550 -72 Q HG3 2.550 -72 Q HE21 7.560 -72 Q HE22 7.070 -72 Q C 178.800 -72 Q CA 59.130 -72 Q CB 28.430 -72 Q CG 34.630 -72 Q N 119.500 -72 Q NE2 112.500 -73 F H 8.420 -73 F HA 4.610 -73 F HB2 3.510 -73 F HB3 3.290 -73 F HD1 7.200 -73 F HD2 7.200 -73 F HE1 7.370 -73 F HE2 7.370 -73 F HZ 7.320 -73 F C 178.200 -73 F CA 60.430 -73 F CB 38.530 -73 F CD1 128.530 -73 F CD2 128.530 -73 F N 123.000 -74 H H 8.450 -74 H HA 4.300 -74 H HB2 3.360 -74 H HB3 3.360 -74 H HD2 7.180 -74 H HE1 8.140 -74 H C 178.000 -74 H CA 59.630 -74 H CB 29.630 -74 H CD2 119.630 -74 H CE1 137.830 -74 H N 117.700 -75 R H 8.190 -75 R HA 4.090 -75 R HB2 2.120 -75 R HB3 2.120 -75 R HG2 2.030 -75 R HG3 1.820 -75 R HD2 3.310 -75 R HD3 3.310 -75 R C 179.300 -75 R CA 59.530 -75 R CG 27.930 -75 R CD 43.630 -75 R N 118.800 -76 H H 8.310 -76 H HA 4.640 -76 H HB2 3.350 -76 H HB3 3.240 -76 H HD2 6.930 -76 H HE1 7.720 -76 H C 176.900 -76 H CA 59.830 -76 H CB 30.730 -76 H CD2 117.730 -76 H CE1 137.530 -76 H N 120.500 -77 K H 8.130 -77 K HA 3.680 -77 K HB2 1.860 -77 K HB3 1.700 -77 K HG2 1.420 -77 K HG3 1.260 -77 K HD2 1.560 -77 K HD3 1.560 -77 K HE2 2.850 -77 K HE3 2.740 -77 K C 180.000 -77 K CA 59.430 -77 K CB 31.430 -77 K CG 24.830 -77 K CD 28.730 -77 K CE 41.730 -77 K N 117.300 -78 Q H 7.910 -78 Q HA 3.790 -78 Q HB2 2.010 -78 Q HB3 1.930 -78 Q HG2 1.980 -78 Q HG3 1.980 -78 Q HE21 7.070 -78 Q HE22 6.810 -78 Q C 176.700 -78 Q CA 58.530 -78 Q CB 28.730 -78 Q CG 33.930 -78 Q N 118.300 -78 Q NE2 111.800 -79 L H 7.920 -79 L HA 4.080 -79 L HB2 1.760 -79 L HB3 2.230 -79 L HG 1.530 -79 L HD1 1.020 -79 L HD2 0.940 -79 L C 178.600 -79 L CA 58.930 -79 L CB 40.830 -79 L CG 27.530 -79 L CD1 25.730 -79 L CD2 24.230 -79 L N 121.500 -80 I H 8.100 -80 I HA 3.600 -80 I HB 2.090 -80 I HG12 1.400 -80 I HG13 1.080 -80 I HG2 0.790 -80 I HD1 0.740 -80 I C 177.500 -80 I CA 62.030 -80 I CB 34.530 -80 I CG2 17.530 -80 I CD1 8.030 -80 I N 116.400 -81 R H 7.840 -81 R HA 3.820 -81 R HB2 1.800 -81 R HB3 1.800 -81 R HG2 1.680 -81 R HG3 1.410 -81 R HD2 3.090 -81 R HD3 3.090 -81 R C 179.900 -81 R CA 59.930 -81 R CB 29.830 -81 R CG 27.430 -81 R CD 43.530 -81 R N 119.200 -82 F H 8.500 -82 F HA 4.500 -82 F HB2 3.450 -82 F HB3 3.010 -82 F HD1 7.200 -82 F HD2 7.200 -82 F HE1 7.370 -82 F HE2 7.370 -82 F HZ 7.350 -82 F C 178.400 -82 F CA 59.530 -82 F CB 38.130 -82 F CD1 130.830 -82 F CD2 130.830 -82 F CE1 131.730 -82 F CE2 131.730 -82 F CZ 130.030 -82 F N 118.800 -83 L H 8.790 -83 L HA 4.160 -83 L HB2 2.290 -83 L HB3 1.620 -83 L HG 2.370 -83 L HD1 1.100 -83 L HD2 1.020 -83 L C 179.100 -83 L CA 58.430 -83 L CB 42.630 -83 L CG 26.330 -83 L CD1 27.530 -83 L CD2 23.530 -83 L N 120.100 -84 K H 8.180 -84 K HA 3.840 -84 K HB2 1.630 -84 K HB3 1.630 -84 K HG2 0.800 -84 K HG3 0.180 -84 K HD2 1.380 -84 K HD3 1.310 -84 K HE2 2.620 -84 K HE3 2.360 -84 K C 179.400 -84 K CA 60.230 -84 K CB 32.330 -84 K CG 25.230 -84 K CD 29.530 -84 K CE 41.830 -84 K N 118.800 -85 R H 7.640 -85 R HA 4.060 -85 R HB2 2.030 -85 R HB3 2.030 -85 R HG2 1.800 -85 R HG3 1.670 -85 R HD2 3.170 -85 R HD3 3.170 -85 R C 178.500 -85 R CA 58.930 -85 R CB 30.330 -85 R CG 26.730 -85 R CD 43.630 -85 R N 120.300 -86 L H 8.510 -86 L HA 4.140 -86 L HB2 1.840 -86 L HB3 1.750 -86 L HG 1.720 -86 L HD1 0.890 -86 L HD2 0.840 -86 L C 177.900 -86 L CA 58.030 -86 L CB 42.230 -86 L CG 26.530 -86 L CD1 26.830 -86 L CD2 24.930 -86 L N 120.200 -87 D H 8.350 -87 D HA 4.330 -87 D HB2 3.330 -87 D HB3 3.190 -87 D C 175.800 -87 D CA 57.630 -87 D CB 41.830 -87 D N 117.300 -88 R H 7.570 -88 R HA 4.100 -88 R HB2 1.990 -88 R HB3 2.030 -88 R HG2 1.810 -88 R HG3 1.780 -88 R HD2 3.240 -88 R HD3 3.240 -88 R C 180.000 -88 R CA 59.330 -88 R CB 29.730 -88 R CG 27.230 -88 R CD 43.130 -88 R N 114.900 -89 N H 8.240 -89 N HA 4.620 -89 N HB2 2.750 -89 N HB3 2.490 -89 N HD21 7.210 -89 N HD22 6.850 -89 N C 177.600 -89 N CA 56.230 -89 N CB 39.530 -89 N N 116.800 -89 N ND2 112.500 -90 L H 8.830 -90 L HA 3.880 -90 L HB2 2.190 -90 L HB3 1.630 -90 L HG 1.790 -90 L HD1 0.880 -90 L HD2 0.690 -90 L C 178.500 -90 L CA 58.330 -90 L CB 42.430 -90 L CG 27.330 -90 L CD1 26.430 -90 L CD2 23.530 -90 L N 121.800 -91 W H 9.150 -91 W HA 4.290 -91 W HB2 3.430 -91 W HB3 3.390 -91 W HD1 7.280 -91 W HE1 9.970 -91 W HE3 7.600 -91 W HZ2 7.440 -91 W HZ3 7.270 -91 W HH2 7.200 -91 W C 180.300 -91 W CA 60.530 -91 W CB 29.130 -91 W CD1 127.530 -91 W CE3 120.230 -91 W CZ2 114.930 -91 W CZ3 123.030 -91 W CH2 124.830 -91 W N 119.200 -91 W NE1 129.300 -92 G H 8.060 -92 G HA2 4.030 -92 G HA3 3.850 -92 G C 175.900 -92 G CA 46.630 -92 G N 105.700 -93 L H 7.690 -93 L HA 4.200 -93 L HB2 1.580 -93 L HB3 1.650 -93 L HG 1.670 -93 L HD1 0.580 -93 L HD2 0.580 -93 L C 178.700 -93 L CA 56.630 -93 L CB 42.730 -93 L CG 26.530 -93 L CD1 24.230 -93 L CD2 24.830 -93 L N 121.200 -94 A H 7.950 -94 A HA 4.260 -94 A HB 1.610 -94 A C 178.100 -94 A CA 54.130 -94 A CB 20.130 -94 A N 119.600 -95 G H 7.570 -95 G HA2 3.820 -95 G HA3 3.700 -95 G C 174.100 -95 G CA 46.230 -95 G N 101.700 -96 L H 7.540 -96 L HA 4.410 -96 L HB2 1.450 -96 L HB3 1.450 -96 L HG 1.490 -96 L HD1 0.850 -96 L HD2 0.850 -96 L C 176.200 -96 L CA 53.630 -96 L CB 44.230 -96 L CG 26.830 -96 L CD1 24.830 -96 L CD2 23.430 -96 L N 118.400 -97 N H 8.430 -97 N HA 4.880 -97 N HB2 2.740 -97 N HB3 2.740 -97 N HD21 7.210 -97 N HD22 6.950 -97 N C 175.300 -97 N CA 53.730 -97 N CB 39.630 -97 N N 116.900 -97 N ND2 108.500 -98 S H 7.500 -98 S HA 4.670 -98 S HB2 3.830 -98 S HB3 3.830 -98 S C 173.200 -98 S CA 57.430 -98 S CB 63.830 -98 S N 111.800 -99 C H 8.920 -99 C HA 5.000 -99 C HB2 3.520 -99 C HB3 3.100 -99 C C 170.600 -99 C CA 54.430 -99 C CB 47.330 -99 C N 118.700 -100 P HA 4.340 -100 P HB2 1.810 -100 P HB3 2.260 -100 P HG2 2.040 -100 P HG3 1.950 -100 P HD2 3.700 -100 P HD3 3.610 -100 P C 176.800 -100 P CA 63.230 -100 P CB 32.130 -100 P CG 27.430 -100 P CD 50.130 -100 P N 106.000 -101 V H 8.390 -101 V HA 4.150 -101 V HB 1.960 -101 V HG1 1.010 -101 V HG2 0.840 -101 V C 175.500 -101 V CA 61.430 -101 V CB 34.030 -101 V CG1 21.330 -101 V CG2 21.530 -101 V N 122.700 -102 K H 8.430 -102 K HA 4.400 -102 K HB2 1.810 -102 K HB3 1.690 -102 K HG2 1.380 -102 K HG3 1.380 -102 K HD2 1.670 -102 K HD3 1.670 -102 K HE2 3.000 -102 K HE3 3.000 -102 K C 175.900 -102 K CA 55.430 -102 K CB 33.030 -102 K CG 24.630 -102 K CD 28.930 -102 K CE 41.830 -102 K N 128.100 -103 E H 8.390 -103 E HA 4.180 -103 E HB2 1.900 -103 E HB3 1.990 -103 E HG2 2.280 -103 E HG3 2.280 -103 E C 175.700 -103 E CA 57.330 -103 E CB 29.730 -103 E CG 36.130 -103 E N 123.300 -104 A H 7.950 -104 A HA 4.490 -104 A HB 1.400 -104 A C 176.800 -104 A CA 51.830 -104 A CB 20.130 -104 A N 125.300 -105 D H 8.030 -105 D HA 4.630 -105 D HB2 2.650 -105 D HB3 2.830 -105 D C 175.400 -105 D CA 55.030 -105 D CB 41.430 -105 D N 119.800 -106 Q H 8.710 -106 Q HA 5.100 -106 Q HB2 2.040 -106 Q HB3 2.040 -106 Q HG2 2.370 -106 Q HG3 2.370 -106 Q HE21 7.330 -106 Q HE22 6.600 -106 Q C 176.200 -106 Q CA 54.730 -106 Q CB 32.430 -106 Q CG 33.930 -106 Q N 118.700 -106 Q NE2 113.700 -107 S H 9.120 -107 S HA 5.050 -107 S HB2 3.720 -107 S HB3 4.000 -107 S C 174.300 -107 S CA 55.930 -107 S CB 66.730 -107 S N 115.900 -108 T H 8.930 -108 T HA 4.460 -108 T HB 4.750 -108 T HG2 1.420 -108 T C 176.800 -108 T CA 62.130 -108 T CB 70.430 -108 T CG2 22.230 -108 T N 113.600 -109 L H 8.900 -109 L HA 4.000 -109 L HB2 0.970 -109 L HB3 1.800 -109 L HG 1.370 -109 L HD1 0.350 -109 L HD2 0.180 -109 L C 178.500 -109 L CA 58.230 -109 L CB 39.530 -109 L CG 26.230 -109 L CD1 22.630 -109 L CD2 25.530 -109 L N 125.300 -110 E H 8.520 -110 E HA 3.970 -110 E HB2 2.100 -110 E HB3 1.970 -110 E HG2 2.370 -110 E HG3 2.370 -110 E C 177.700 -110 E CA 59.830 -110 E CB 29.030 -110 E CG 34.630 -110 E N 117.000 -111 N H 7.900 -111 N HA 4.460 -111 N HB2 2.810 -111 N HB3 2.890 -111 N HD21 7.690 -111 N HD22 6.920 -111 N C 177.600 -111 N CA 56.230 -111 N CB 38.530 -111 N N 117.800 -111 N ND2 112.300 -112 F H 8.410 -112 F HA 4.430 -112 F HB2 3.000 -112 F HB3 3.490 -112 F HD1 7.230 -112 F HD2 7.230 -112 F HE1 7.230 -112 F HE2 7.230 -112 F HZ 7.200 -112 F C 177.200 -112 F CA 61.130 -112 F CB 40.030 -112 F CD1 132.330 -112 F CD2 132.330 -112 F CE1 130.830 -112 F CE2 130.830 -112 F CZ 128.530 -112 F N 123.000 -113 L H 8.910 -113 L HA 3.930 -113 L HB2 2.100 -113 L HB3 1.180 -113 L HG 2.120 -113 L HD1 0.810 -113 L HD2 0.830 -113 L C 179.100 -113 L CA 57.630 -113 L CB 41.530 -113 L CG 26.530 -113 L CD1 26.330 -113 L CD2 22.430 -113 L N 117.900 -114 E H 7.960 -114 E HA 4.020 -114 E HB2 2.170 -114 E HB3 2.120 -114 E HG2 2.410 -114 E HG3 2.410 -114 E C 179.500 -114 E CA 59.230 -114 E CB 28.830 -114 E CG 35.030 -114 E N 118.800 -115 R H 7.950 -115 R HA 3.900 -115 R HB2 1.220 -115 R HB3 1.600 -115 R HG2 1.230 -115 R HG3 1.230 -115 R HD2 3.060 -115 R HD3 2.980 -115 R C 178.900 -115 R CA 58.530 -115 R CB 28.730 -115 R CG 26.730 -115 R CD 42.730 -115 R N 121.000 -116 L H 8.100 -116 L HA 3.830 -116 L HB2 1.490 -116 L HB3 1.780 -116 L HG 1.600 -116 L HD1 0.950 -116 L HD2 0.950 -116 L C 178.000 -116 L CA 57.330 -116 L CB 41.730 -116 L CG 26.730 -116 L CD1 23.330 -116 L CD2 25.830 -116 L N 119.600 -117 K H 8.490 -117 K HA 3.670 -117 K HB2 1.810 -117 K HB3 2.120 -117 K HG2 1.450 -117 K HG3 1.330 -117 K HD2 1.750 -117 K HD3 1.600 -117 K HE2 2.880 -117 K HE3 2.880 -117 K C 177.900 -117 K CA 60.530 -117 K CB 32.030 -117 K CG 25.230 -117 K CD 29.630 -117 K CE 41.430 -117 K N 119.600 -118 T H 7.930 -118 T HA 3.840 -118 T HB 4.290 -118 T HG2 1.220 -118 T C 176.500 -118 T CA 67.030 -118 T CB 68.630 -118 T CG2 21.530 -118 T N 116.200 -119 I H 7.730 -119 I HA 3.870 -119 I HB 1.920 -119 I HG12 1.590 -119 I HG13 1.150 -119 I HG2 1.040 -119 I HD1 0.690 -119 I C 179.000 -119 I CA 64.930 -119 I CB 38.430 -119 I CG1 28.930 -119 I CG2 16.730 -119 I CD1 14.230 -119 I N 121.400 -120 M H 8.420 -120 M HA 4.460 -120 M HB2 2.080 -120 M HB3 1.780 -120 M HG2 2.740 -120 M HG3 2.350 -120 M HE 1.550 -120 M C 178.700 -120 M CA 56.730 -120 M CB 30.430 -120 M CG 32.630 -120 M CE 17.430 -120 M N 117.900 -121 R H 8.600 -121 R HA 4.020 -121 R HB2 1.980 -121 R HB3 1.980 -121 R HG2 1.820 -121 R HG3 1.640 -121 R HD2 3.220 -121 R HD3 3.220 -121 R C 179.200 -121 R CA 59.730 -121 R CB 29.830 -121 R CG 27.830 -121 R CD 43.330 -121 R N 119.900 -122 E H 7.880 -122 E HA 4.150 -122 E HB2 2.210 -122 E HB3 2.150 -122 E HG2 2.470 -122 E HG3 2.470 -122 E C 178.900 -122 E CA 59.330 -122 E CB 29.030 -122 E CG 36.030 -122 E N 119.700 -123 K H 7.920 -123 K HA 4.160 -123 K HB2 1.990 -123 K HB3 1.890 -123 K HG2 1.670 -123 K HG3 1.460 -123 K HD2 1.670 -123 K HD3 1.670 -123 K HE2 3.040 -123 K HE3 3.040 -123 K C 178.800 -123 K CA 58.830 -123 K CB 32.530 -123 K CG 24.630 -123 K CD 28.830 -123 K CE 41.830 -123 K N 118.800 -124 Y H 8.500 -124 Y HA 4.600 -124 Y HB2 3.000 -124 Y HB3 3.140 -124 Y HD1 7.080 -124 Y HD2 7.080 -124 Y HE1 6.790 -124 Y HE2 6.790 -124 Y C 177.500 -124 Y CA 59.230 -124 Y CB 38.830 -124 Y CD1 133.230 -124 Y CD2 133.230 -124 Y CE1 118.030 -124 Y CE2 118.030 -124 Y N 119.500 -125 S H 8.080 -125 S HA 4.210 -125 S HB2 4.060 -125 S HB3 4.060 -125 S C 175.700 -125 S CA 61.130 -125 S CB 63.030 -125 S N 115.000 -126 K H 7.600 -126 K HA 4.350 -126 K HB2 1.980 -126 K HB3 1.870 -126 K HG2 1.590 -126 K HG3 1.490 -126 K HD2 1.690 -126 K HD3 1.690 -126 K HE2 3.010 -126 K HE3 3.010 -126 K C 177.200 -126 K CA 56.930 -126 K CB 32.230 -126 K CG 24.930 -126 K CD 28.830 -126 K CE 41.830 -126 K N 118.900 -127 C H 7.750 -127 C HA 4.770 -127 C HB2 3.150 -127 C HB3 3.110 -127 C C 174.300 -127 C CA 55.630 -127 C CB 41.730 -127 C N 115.800 -128 S H 7.940 -128 S HA 4.470 -128 S HB2 3.820 -128 S HB3 3.670 -128 S C 173.600 -128 S CA 58.330 -128 S CB 63.930 -128 S N 116.000 -129 S H 7.760 -129 S HA 4.310 -129 S HB2 3.870 -129 S HB3 3.870 -129 S C 178.600 -129 S CA 60.130 -129 S CB 64.830 -129 S N 123.000 - -S2 -22 0.835105258923 T -27 0.779917673188 L -44 0.941638890064 T -83 0.859477486734 L -85 0.877154298898 R -90 0.86438701428 L -113 0.892502280599 L -114 0.89991404719 E -129 0.880993850145 S - -pH -5.70 diff --git a/train_model/shifts/R086_bmr4102.tab b/train_model/shifts/R086_bmr4102.tab deleted file mode 100644 index 8f21001..0000000 --- a/train_model/shifts/R086_bmr4102.tab +++ /dev/null @@ -1,1244 +0,0 @@ -DATA SEQUENCE QKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPDHWHGDCLGGLGYLQRKGVQSYANQMTIDLAKEKGLEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -19 Q HA 4.470 -19 Q CA 55.540 -19 Q CB 29.740 -19 Q C 175.790 -20 K HA 4.450 -20 K H 8.620 -20 K CA 56.640 -20 K CB 33.240 -20 K C 176.090 -20 K N 123.360 -21 S HA 5.140 -21 S H 8.410 -21 S CA 57.440 -21 S CB 65.040 -21 S C 173.890 -21 S N 118.960 -22 V HA 4.350 -22 V H 9.190 -22 V CA 60.940 -22 V CB 34.640 -22 V C 174.790 -22 V N 123.360 -23 K HA 4.610 -23 K H 8.720 -23 K CA 56.240 -23 K CB 32.240 -23 K C 177.090 -23 K N 127.060 -24 I HA 4.100 -24 I H 8.070 -24 I CA 62.440 -24 I CB 38.040 -24 I C 175.090 -24 I N 123.260 -25 S HA 4.630 -25 S H 8.440 -25 S CA 56.640 -25 S CB 64.840 -25 S N 115.660 -26 D HA 4.390 -26 D H 8.930 -26 D CA 57.440 -26 D CB 40.440 -26 D C 176.490 -26 D N 117.760 -27 D HA 4.670 -27 D H 8.280 -27 D CA 53.440 -27 D CB 42.340 -27 D C 175.090 -27 D N 112.760 -28 I HA 5.330 -28 I H 7.210 -28 I CA 60.940 -28 I CB 40.540 -28 I C 174.490 -28 I N 118.860 -29 S HA 5.350 -29 S H 8.740 -29 S CA 56.640 -29 S CB 66.440 -29 S C 172.690 -29 S N 122.260 -30 I HA 5.050 -30 I H 9.280 -30 I CA 60.040 -30 I CB 41.640 -30 I C 174.790 -30 I N 122.060 -31 T HA 4.860 -31 T H 9.360 -31 T CA 62.040 -31 T CB 71.440 -31 T C 172.990 -31 T N 123.360 -32 Q HA 3.950 -32 Q H 9.140 -32 Q CA 56.840 -32 Q CB 29.140 -32 Q C 174.790 -32 Q N 129.960 -33 L HA 4.240 -33 L H 8.720 -33 L CA 56.240 -33 L CB 43.040 -33 L C 176.390 -33 L N 127.060 -34 S HA 4.760 -34 S H 8.500 -34 S CA 56.540 -34 S CB 65.740 -34 S C 173.490 -34 S N 115.760 -35 D HA 4.810 -35 D H 8.690 -35 D CA 57.740 -35 D CB 40.440 -35 D C 176.790 -35 D N 117.260 -36 K HA 4.690 -36 K H 7.590 -36 K CA 56.040 -36 K CB 35.440 -36 K C 174.690 -36 K N 114.160 -37 V HA 5.030 -37 V H 7.050 -37 V CA 61.840 -37 V CB 33.840 -37 V C 173.290 -37 V N 116.360 -38 Y HA 5.220 -38 Y H 9.610 -38 Y CA 55.540 -38 Y CB 41.440 -38 Y C 175.590 -38 Y N 126.560 -39 T HA 5.470 -39 T H 9.600 -39 T CA 58.940 -39 T CB 71.340 -39 T C 171.390 -39 T N 115.960 -40 Y HA 5.950 -40 Y H 8.100 -40 Y CA 55.040 -40 Y CB 42.940 -40 Y C 172.690 -40 Y N 124.760 -41 V HA 5.010 -41 V H 8.930 -41 V CA 60.740 -41 V CB 34.340 -41 V C 175.690 -41 V N 121.260 -42 S HA 5.690 -42 S H 9.840 -42 S CA 55.540 -42 S CB 65.940 -42 S C 174.290 -42 S N 122.860 -43 L HA 4.910 -43 L H 9.050 -43 L CA 54.540 -43 L CB 43.940 -43 L C 176.090 -43 L N 127.560 -44 A HA 4.510 -44 A H 8.130 -44 A CA 51.740 -44 A CB 22.740 -44 A C 175.290 -44 A N 125.060 -45 E HA 4.660 -45 E H 8.570 -45 E CA 56.240 -45 E CB 29.940 -45 E C 176.090 -45 E N 122.560 -46 I HA 4.340 -46 I H 8.620 -46 I CA 60.040 -46 I CB 39.140 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HA 5.130 -59 V H 9.110 -59 V CA 60.240 -59 V CB 34.240 -59 V C 174.590 -59 V N 128.860 -60 I HA 5.220 -60 I H 9.370 -60 I CA 59.040 -60 I CB 40.540 -60 I C 174.890 -60 I N 124.860 -61 N HA 4.840 -61 N H 8.810 -61 N CA 53.540 -61 N CB 39.440 -61 N C 174.090 -61 N N 120.060 -62 N HA 3.750 -62 N H 9.060 -62 N CA 54.040 -62 N CB 36.540 -62 N C 175.090 -62 N N 125.460 -63 H HA 4.070 -63 H H 8.920 -63 H CA 58.240 -63 H CB 26.940 -63 H C 173.890 -63 H N 108.760 -64 Q HA 5.210 -64 Q H 8.270 -64 Q CA 54.840 -64 Q CB 31.540 -64 Q C 173.290 -64 Q N 121.560 -65 A HA 6.030 -65 A H 9.050 -65 A CA 49.040 -65 A CB 23.240 -65 A C 175.790 -65 A N 121.960 -66 A HA 5.590 -66 A H 9.690 -66 A CA 48.940 -66 A CB 22.140 -66 A C 175.390 -66 A N 122.460 -67 L HA 5.240 -67 L H 8.760 -67 L CA 53.340 -67 L CB 45.340 -67 L C 173.790 -67 L N 123.060 -68 L HA 5.150 -68 L H 9.250 -68 L CA 54.540 -68 L CB 39.040 -68 L C 176.290 -68 L N 127.660 -69 D HA 4.850 -69 D H 7.330 -69 D CA 58.340 -69 D C 178.390 -69 D N 111.860 -70 T HA 4.710 -70 T H 8.220 -70 T CA 59.540 -70 T C 174.190 -71 P HA 4.410 -71 P CA 62.240 -71 P CB 34.740 -71 P C 175.390 -72 I HA 4.550 -72 I H 7.940 -72 I CA 61.440 -72 I CB 39.540 -72 I C 174.590 -72 I N 111.760 -73 N HA 4.860 -73 N H 6.770 -73 N CA 50.740 -73 N CB 41.140 -73 N C 176.790 -73 N N 111.460 -74 D HA 4.310 -74 D H 9.100 -74 D CA 57.540 -74 D CB 40.940 -74 D C 177.790 -74 D N 122.660 -75 A HA 4.030 -75 A H 8.330 -75 A CA 55.740 -75 A CB 17.840 -75 A C 181.390 -75 A N 125.760 -76 Q HA 4.040 -76 Q H 8.970 -76 Q CA 58.840 -76 Q CB 29.940 -76 Q C 178.490 -76 Q N 117.360 -77 T HA 3.420 -77 T H 7.360 -77 T CA 68.340 -77 T C 174.590 -77 T N 116.260 -78 E HA 3.290 -78 E H 8.240 -78 E CA 59.440 -78 E C 177.190 -78 E N 123.460 -79 M HA 4.090 -79 M H 7.340 -79 M CA 58.840 -79 M CB 31.940 -79 M C 178.990 -79 M N 117.560 -80 L HA 3.960 -80 L H 7.670 -80 L CA 58.040 -80 L CB 42.940 -80 L C 177.990 -80 L N 120.060 -81 V HA 3.460 -81 V H 8.840 -81 V CA 67.440 -81 V CB 30.840 -81 V C 178.690 -81 V N 119.560 -82 N HA 4.530 -82 N H 8.960 -82 N CA 55.640 -82 N CB 37.040 -82 N C 176.690 -82 N N 120.560 -83 W HA 4.260 -83 W H 7.830 -83 W CA 62.640 -83 W CB 28.140 -83 W C 178.390 -83 W N 122.360 -84 V HA 2.910 -84 V H 8.470 -84 V CA 66.740 -84 V CB 31.240 -84 V C 178.190 -84 V N 121.260 -85 T HA 4.340 -85 T H 8.230 -85 T CA 65.940 -85 T CB 69.340 -85 T C 176.890 -85 T N 115.560 -86 D HA 4.360 -86 D H 8.500 -86 D CA 56.840 -86 D CB 41.040 -86 D C 177.390 -86 D N 120.660 -87 S HA 4.180 -87 S H 8.570 -87 S CA 60.140 -87 S C 175.090 -87 S N 113.060 -88 L HA 4.220 -88 L H 6.610 -88 L CA 53.640 -88 L C 176.690 -88 L N 115.560 -89 H HA 4.490 -89 H H 6.790 -89 H CA 55.540 -89 H CB 25.740 -89 H C 173.490 -89 H N 113.360 -90 A HA 4.910 -90 A H 7.360 -90 A CA 49.640 -90 A CB 22.240 -90 A C 174.390 -90 A N 119.860 -91 K HA 4.610 -91 K H 7.680 -91 K CA 53.940 -91 K CB 34.640 -91 K C 176.590 -91 K N 119.760 -92 V HA 4.410 -92 V H 9.000 -92 V CA 62.840 -92 V CB 30.440 -92 V C 175.790 -92 V N 127.160 -93 T HA 4.870 -93 T H 9.240 -93 T CA 61.340 -93 T CB 70.840 -93 T C 176.390 -93 T N 117.760 -94 T HA 5.410 -94 T H 7.740 -94 T CA 63.440 -94 T CB 73.240 -94 T C 171.690 -94 T N 120.760 -95 F HA 6.040 -95 F H 9.200 -95 F CA 56.240 -95 F C 173.090 -95 F N 127.560 -96 I HA 5.270 -96 I H 7.530 -96 I CA 57.540 -96 I C 174.790 -97 P HA 5.120 -97 P CA 60.440 -97 P C 176.990 -98 D HA 4.460 -98 D H 10.090 -98 D CA 58.440 -98 D C 174.490 -98 D N 119.960 -99 H HA 4.660 -99 H H 7.650 -99 H CA 56.440 -99 H C 175.890 -100 W CA 58.440 -100 W CB 28.440 -100 W C 173.790 -101 H HA 4.210 -101 H H 5.530 -101 H CA 54.340 -101 H C 177.690 -101 H N 113.860 -102 G H 9.180 -102 G CA 48.040 -102 G C 173.690 -102 G N 110.560 -103 D HA 4.430 -103 D H 8.970 -103 D CA 53.540 -103 D CB 36.940 -103 D C 171.490 -103 D N 112.060 -104 C HA 4.560 -104 C H 7.870 -104 C CA 59.340 -104 C CB 31.740 -104 C C 176.790 -104 C N 113.460 -105 L HA 4.800 -105 L H 7.500 -105 L CA 61.040 -105 L C 177.490 -105 L N 111.960 -106 G H 8.270 -106 G CA 47.840 -106 G C 174.990 -106 G N 113.560 -107 G HA2 4.440 -107 G HA3 4.440 -107 G H 8.650 -107 G CA 43.840 -107 G C 175.490 -107 G N 107.860 -108 L HA 4.800 -108 L H 7.950 -108 L CA 56.940 -108 L C 176.990 -108 L N 121.260 -109 G H 9.320 -109 G CA 47.040 -109 G C 176.390 -109 G N 109.060 -110 Y HA 3.930 -110 Y H 7.360 -110 Y CA 61.740 -110 Y CB 37.540 -110 Y C 176.690 -110 Y N 122.560 -111 L HA 3.490 -111 L H 7.240 -111 L CA 57.140 -111 L CB 40.140 -111 L C 179.390 -111 L N 115.960 -112 Q HA 4.030 -112 Q H 8.690 -112 Q CA 59.340 -112 Q CB 27.340 -112 Q C 180.290 -112 Q N 118.560 -113 R HA 4.120 -113 R H 7.760 -113 R CA 59.040 -113 R CB 29.540 -113 R C 178.090 -113 R N 121.260 -114 K HA 4.270 -114 K H 7.250 -114 K CA 54.140 -114 K C 177.190 -114 K N 117.060 -115 G HA2 3.950 -115 G HA3 3.950 -115 G H 7.760 -115 G CA 45.840 -115 G C 174.490 -115 G N 108.460 -116 V HA 3.690 -116 V H 7.600 -116 V CA 63.140 -116 V CB 32.240 -116 V C 175.690 -116 V N 121.660 -117 Q HA 4.760 -117 Q H 8.150 -117 Q CA 55.740 -117 Q CB 30.440 -117 Q C 174.790 -117 Q N 127.860 -118 S HA 6.140 -118 S H 8.300 -118 S CA 56.040 -118 S CB 67.440 -118 S C 172.290 -118 S N 116.160 -119 Y HA 5.710 -119 Y H 8.680 -119 Y CA 55.640 -119 Y CB 41.840 -119 Y C 174.290 -119 Y N 122.260 -120 A HA 4.680 -120 A H 9.030 -120 A CA 50.440 -120 A CB 24.040 -120 A C 174.390 -120 A N 117.660 -121 N HA 3.200 -121 N H 8.600 -121 N CA 51.940 -121 N CB 36.240 -121 N C 177.990 -121 N N 118.460 -122 Q HA 4.080 -122 Q H 9.570 -122 Q CA 58.140 -122 Q CB 27.640 -122 Q C 177.190 -122 Q N 132.760 -123 M HA 4.380 -123 M H 7.450 -123 M CA 58.340 -123 M C 178.490 -123 M N 113.160 -124 T HA 4.060 -124 T H 7.150 -124 T CA 65.740 -124 T C 175.990 -124 T N 116.660 -125 I HA 3.250 -125 I H 7.280 -125 I CA 66.640 -125 I C 176.590 -126 D HA 5.290 -126 D CA 57.640 -126 D CB 42.340 -126 D C 179.790 -127 L HA 4.180 -127 L H 7.690 -127 L CA 58.040 -127 L CB 41.540 -127 L C 177.990 -127 L N 122.160 -128 A HA 4.670 -128 A H 8.540 -128 A CA 55.740 -128 A CB 22.840 -128 A C 179.790 -128 A N 122.060 -129 K HA 3.880 -129 K H 8.610 -129 K CA 59.540 -129 K CB 32.340 -129 K C 180.390 -129 K N 116.760 -130 E HA 4.010 -130 E H 7.720 -130 E CA 58.840 -130 E CB 29.740 -130 E C 178.290 -130 E N 120.060 -131 K HA 4.250 -131 K H 7.800 -131 K CA 55.940 -131 K C 176.790 -131 K N 116.260 -132 G HA2 4.020 -132 G HA3 4.020 -132 G H 7.760 -132 G CA 46.440 -132 G C 174.790 -132 G N 109.160 -133 L HA 4.670 -133 L H 8.170 -137 E HA 3.860 -137 E CA 59.440 -137 E CB 30.740 -137 E C 176.490 -138 H HA 4.970 -138 H H 7.720 -138 H CA 54.840 -138 H C 174.090 -138 H N 116.460 -139 G HA2 5.690 -139 G HA3 5.690 -139 G H 8.740 -139 G CA 44.140 -139 G C 174.190 -139 G N 111.560 -140 F HA 5.330 -140 F H 7.740 -140 F CA 55.640 -140 F C 173.390 -140 F N 115.760 -141 T HA 4.200 -141 T H 8.750 -141 T CA 61.540 -141 T CB 70.440 -141 T C 173.390 -141 T N 112.760 -142 D HA 5.200 -142 D H 9.060 -142 D CA 57.540 -142 D CB 41.840 -142 D C 175.090 -142 D N 122.060 -143 S HA 4.990 -143 S H 8.940 -143 S CA 57.040 -143 S CB 66.140 -143 S C 172.090 -143 S N 115.460 -144 L HA 4.250 -144 L H 7.700 -144 L CA 54.840 -144 L CB 45.840 -144 L C 174.790 -144 L N 121.360 -145 T HA 4.850 -145 T H 8.790 -145 T CA 62.040 -145 T CB 69.040 -145 T C 173.590 -145 T N 125.060 -146 V HA 3.780 -146 V H 8.940 -146 V CA 60.740 -146 V CB 33.140 -146 V C 173.790 -146 V N 130.660 -147 S HA 4.610 -147 S H 8.540 -147 S CA 55.840 -147 S CB 63.840 -147 S C 174.190 -147 S N 120.360 -148 L HA 4.640 -148 L H 9.290 -148 L CA 52.340 -148 L CB 42.140 -148 L C 174.990 -148 L N 132.560 -149 D HA 4.290 -149 D H 8.910 -149 D CA 54.840 -149 D C 174.290 -149 D N 127.660 -150 G HA2 3.840 -150 G HA3 3.840 -150 G H 7.240 -150 G CA 44.640 -150 G C 174.090 -150 G N 102.260 -151 M HA 4.840 -151 M H 7.340 -151 M CA 52.440 -151 M C 174.890 -152 P HA 4.590 -152 P CA 63.040 -152 P CB 32.740 -152 P C 176.090 -153 L HA 4.650 -153 L H 8.960 -153 L CA 54.640 -153 L CB 41.540 -153 L C 175.590 -153 L N 123.660 -154 Q HA 4.790 -154 Q H 9.020 -154 Q CA 55.740 -154 Q CB 29.840 -154 Q C 173.990 -154 Q N 121.260 -155 C HA 5.180 -155 C H 8.860 -155 C CA 56.940 -155 C CB 30.040 -155 C C 174.890 -155 C N 123.760 -156 Y HA 4.410 -156 Y H 8.910 -156 Y CA 57.840 -156 Y CB 42.840 -156 Y C 174.490 -156 Y N 118.060 -157 Y HA 5.160 -157 Y H 9.210 -157 Y CA 57.740 -157 Y C 174.990 -157 Y N 121.160 -158 L HA 4.520 -158 L H 9.620 -158 L CA 53.440 -158 L C 173.890 -158 L N 130.160 -159 G H 5.100 -159 G CA 43.640 -159 G C 174.090 -160 G H 8.440 -160 G CA 44.940 -160 G C 173.590 -160 G N 103.660 -161 G H 7.080 -161 G CA 46.640 -161 G C 171.990 -161 G N 106.360 -162 H HA 2.820 -162 H H 5.790 -162 H CA 58.040 -162 H CB 23.740 -162 H C 171.490 -162 H N 130.960 -163 A HA 4.610 -163 A H 7.350 -163 A CA 49.040 -163 A CB 17.240 -163 A C 179.490 -163 A N 114.560 -164 T HA 3.910 -164 T H 8.490 -164 T CA 65.540 -164 T CB 68.040 -164 T C 173.690 -164 T N 116.660 -165 D HA 4.460 -165 D H 10.570 -165 D CA 52.840 -165 D C 176.190 -165 D N 115.260 -166 N HA 4.850 -166 N H 6.940 -166 N CA 53.940 -166 N C 176.290 -167 I HA 5.350 -167 I CA 60.140 -167 I CB 41.940 -167 I C 173.490 -168 V HA 4.910 -168 V H 8.540 -168 V CA 60.140 -168 V CB 34.540 -168 V C 175.390 -168 V N 105.360 -169 V HA 5.110 -169 V H 8.130 -169 V CA 61.540 -169 V CB 34.740 -169 V C 172.990 -169 V N 118.660 -170 W HA 5.410 -170 W H 10.120 -170 W CA 53.640 -170 W C 173.890 -170 W N 130.560 -171 L HA 5.070 -171 L H 7.860 -171 L CA 50.540 -171 L C 175.290 -172 P HA 3.420 -172 P CA 64.240 -172 P CB 32.840 -172 P C 179.190 -173 T HA 4.170 -173 T H 8.430 -173 T CA 64.040 -173 T CB 67.740 -173 T C 174.990 -173 T N 107.360 -174 E HA 4.370 -174 E H 6.810 -174 E CA 53.740 -174 E CB 31.840 -174 E C 175.490 -174 E N 116.460 -175 N HA 3.840 -175 N H 7.620 -175 N CA 55.040 -175 N CB 37.340 -175 N C 174.290 -175 N N 113.760 -176 I HA 4.900 -176 I H 6.320 -176 I CA 60.740 -176 I CB 42.440 -176 I C 171.490 -176 I N 115.460 -177 L HA 5.290 -177 L H 8.780 -177 L CA 52.740 -177 L CB 46.840 -177 L C 175.090 -177 L N 128.660 -178 F HA 5.320 -178 F H 9.890 -178 F CA 55.240 -178 F C 174.590 -178 F N 128.960 -179 G H 8.280 -179 G CA 44.540 -179 G C 172.390 -179 G N 112.860 -180 G HA2 3.280 -180 G HA3 3.280 -180 G H 6.380 -180 G CA 46.040 -180 G C 176.690 -180 G N 101.060 -181 C HA 4.090 -181 C H 6.490 -181 C CA 62.440 -181 C C 174.890 -181 C N 120.160 -182 M HA 4.190 -182 M H 9.700 -182 M CA 57.640 -182 M CB 32.640 -182 M C 174.590 -182 M N 118.060 -183 L HA 4.920 -183 L H 8.260 -183 L CA 52.440 -183 L CB 43.240 -183 L C 174.890 -183 L N 118.160 -184 K HA 4.840 -184 K H 8.900 -184 K CA 52.240 -184 K CB 33.240 -184 K C 174.290 -184 K N 121.260 -185 D HA 4.560 -185 D H 8.170 -185 D CA 52.740 -185 D CB 41.940 -185 D C 176.390 -185 D N 116.460 -186 N HA 3.850 -186 N H 8.820 -186 N CA 55.240 -186 N CB 38.740 -186 N C 176.290 -186 N N 115.660 -187 Q HA 4.290 -187 Q H 8.080 -187 Q CA 55.640 -187 Q C 176.390 -187 Q N 115.760 -188 A HA 4.380 -188 A H 7.650 -188 A CA 53.340 -188 A C 178.690 -189 T HA 4.570 -189 T CA 60.940 -189 T CB 70.440 -189 T C 174.190 -190 S HA 5.030 -190 S H 7.710 -190 S CA 56.040 -190 S CB 65.540 -190 S C 174.490 -190 S N 115.360 -191 I HA 3.620 -191 I H 9.030 -191 I CA 63.740 -191 I C 175.690 -191 I N 124.360 -192 G HA2 4.840 -192 G HA3 4.840 -192 G H 8.120 -192 G CA 45.040 -192 G C 173.790 -192 G N 111.360 -193 N H 8.030 -193 N CA 53.840 -193 N CB 40.540 -193 N C 174.390 -193 N N 124.460 -194 I HA 4.650 -194 I H 8.090 -194 I CA 60.240 -194 I C 177.690 -194 I N 119.060 -195 S H 8.370 -195 S C 174.590 -195 S N 119.960 -196 D HA 4.780 -196 D H 8.100 -196 D CA 53.440 -196 D CB 43.440 -196 D C 174.090 -196 D N 118.960 -197 A HA 3.850 -197 A H 6.970 -197 A CA 51.940 -197 A CB 21.340 -197 A C 177.990 -197 A N 120.160 -198 D HA 4.910 -198 D H 8.170 -198 D CA 51.640 -198 D CB 41.040 -198 D C 176.190 -198 D N 119.760 -199 V HA 3.940 -199 V H 8.670 -199 V CA 67.440 -199 V CB 31.540 -199 V C 175.990 -199 V N 121.260 -200 T HA 4.100 -200 T H 7.970 -200 T CA 65.140 -200 T CB 68.540 -200 T C 176.890 -200 T N 109.660 -201 A HA 4.320 -201 A H 7.450 -201 A CA 53.540 -201 A C 178.690 -201 A N 122.460 -202 W HA 5.040 -202 W H 7.880 -202 W CA 60.440 -202 W C 174.690 -203 P CA 67.140 -203 P CB 31.140 -203 P C 178.290 -204 K HA 4.240 -204 K H 7.100 -204 K CA 58.840 -204 K C 180.490 -204 K N 117.060 -205 T HA 3.720 -205 T H 9.080 -205 T CA 66.240 -205 T C 176.890 -205 T N 121.860 -206 L HA 4.210 -206 L H 8.390 -206 L CA 58.140 -206 L CB 40.640 -206 L C 178.690 -206 L N 119.560 -207 D HA 4.500 -207 D H 7.840 -207 D CA 57.540 -207 D CB 39.640 -207 D C 179.790 -207 D N 119.960 -208 K HA 4.030 -208 K H 7.840 -208 K CA 59.840 -208 K CB 33.040 -208 K C 179.190 -208 K N 121.860 -209 V HA 3.380 -209 V H 8.280 -209 V CA 66.540 -209 V CB 31.640 -209 V C 177.090 -209 V N 121.360 -210 K HA 3.910 -210 K H 8.400 -210 K CA 58.640 -210 K CB 32.840 -210 K C 178.890 -210 K N 118.560 -211 A HA 3.990 -211 A H 7.500 -211 A CA 53.540 -211 A CB 18.440 -211 A C 178.990 -211 A N 117.060 -212 K HA 3.590 -212 K H 7.430 -212 K CA 57.340 -212 K C 176.090 -212 K N 116.860 -213 F HA 4.820 -213 F H 6.740 -213 F CA 53.240 -213 F C 173.990 -214 P HA 4.550 -214 P CA 64.640 -214 P CB 31.540 -214 P C 177.990 -215 S HA 4.660 -215 S H 8.150 -215 S CA 57.740 -215 S CB 63.940 -215 S C 174.290 -215 S N 112.860 -216 A HA 4.250 -216 A H 7.260 -216 A CA 53.840 -216 A CB 18.940 -216 A C 176.090 -216 A N 123.660 -217 R HA 4.350 -217 R H 9.460 -217 R CA 57.140 -217 R CB 31.140 -217 R C 176.090 -217 R N 125.060 -218 Y HA 5.640 -218 Y H 7.080 -218 Y CA 55.840 -218 Y CB 42.440 -218 Y C 174.190 -218 Y N 111.460 -219 V HA 4.920 -219 V H 9.680 -219 V CA 61.240 -219 V N 123.960 -220 V HA 4.850 -220 V H 8.910 -220 V CA 58.540 -221 P HA 4.780 -221 P CA 61.540 -221 P C 175.690 -222 G H 6.640 -222 G CA 47.940 -222 G C 173.490 -222 G N 105.660 -223 H HA 4.390 -223 H H 7.860 -223 H CA 55.540 -223 H C 174.290 -223 H N 118.660 -224 G HA2 4.590 -224 G HA3 4.590 -224 G H 9.740 -224 G CA 43.540 -224 G C 174.490 -224 G N 112.760 -225 D HA 4.400 -225 D H 9.100 -225 D CA 55.240 -225 D CB 41.040 -225 D C 176.690 -225 D N 120.260 -226 Y HA 4.820 -226 Y H 7.130 -226 Y CA 56.140 -226 Y C 174.490 -226 Y N 116.360 -227 G H 8.360 -227 G CA 46.340 -227 G C 172.490 -227 G N 109.860 -228 G H 9.550 -228 G CA 44.640 -228 G C 175.890 -228 G N 117.560 -229 T HA 3.830 -229 T H 8.940 -229 T CA 65.140 -229 T CB 68.640 -229 T C 177.190 -229 T N 109.860 -230 E HA 4.520 -230 E H 10.160 -230 E CA 59.240 -230 E C 177.790 -230 E N 127.360 -231 L HA 4.380 -231 L H 8.030 -231 L CA 58.840 -231 L C 180.890 -231 L N 122.160 -232 I HA 3.630 -232 I H 8.200 -232 I CA 66.340 -232 I C 176.990 -232 I N 121.760 -233 E HA 4.150 -233 E H 7.320 -233 E CA 58.840 -233 E CB 29.040 -233 E C 178.790 -233 E N 119.260 -234 H HA 4.440 -234 H H 8.480 -234 H CA 59.340 -234 H C 176.990 -234 H N 118.160 -235 T HA 4.360 -235 T H 7.990 -235 T CA 68.140 -235 T C 175.190 -235 T N 114.260 -236 K HA 3.350 -236 K H 8.190 -236 K CA 61.040 -236 K CB 31.740 -236 K C 177.290 -236 K N 122.460 -237 Q HA 4.040 -237 Q H 7.840 -237 Q CA 59.040 -237 Q CB 27.440 -237 Q C 178.690 -237 Q N 117.460 -238 I HA 3.580 -238 I H 7.400 -238 I CA 64.440 -238 I CB 37.640 -238 I C 178.990 -238 I N 119.960 -239 V HA 3.290 -239 V H 8.170 -239 V CA 66.440 -239 V CB 30.940 -239 V C 177.690 -239 V N 121.560 -240 N HA 4.560 -240 N H 8.820 -240 N CA 55.840 -240 N CB 37.240 -240 N C 178.690 -240 N N 118.760 -241 Q HA 4.110 -241 Q H 8.290 -241 Q CA 59.240 -241 Q CB 27.840 -241 Q C 178.790 -241 Q N 120.460 -242 Y HA 4.200 -242 Y H 7.930 -242 Y CA 61.840 -242 Y CB 38.040 -242 Y C 175.690 -242 Y N 122.560 -243 I HA 4.190 -243 I H 8.620 -243 I CA 65.940 -243 I CB 38.080 -243 I C 179.390 -243 I N 123.160 -244 E HA 4.040 -244 E H 8.390 -244 E CA 59.240 -244 E CB 29.340 -244 E C 178.790 -244 E N 120.160 -245 S HA 4.360 -245 S H 8.040 -245 S CA 60.540 -245 S CB 63.540 -245 S C 175.490 -245 S N 114.560 -246 T HA 4.380 -246 T H 7.510 -246 T CA 62.340 -246 T CB 69.840 -246 T C 174.990 -246 T N 112.060 -247 S HA 4.540 -247 S H 7.710 -247 S CA 58.640 -247 S C 173.790 -247 S N 117.960 -248 K HA 4.620 -248 K H 8.020 - -S2 -28 0.910833709257 I -41 0.891232635619 V -53 0.893924016534 P -55 0.902721300641 N -124 0.887058409083 T -127 0.825119684017 L -139 0.931079431789 G -159 0.91928402496 G -199 0.931121536745 V - -pH -7.00 diff --git a/train_model/shifts/R087_bmr5299.tab b/train_model/shifts/R087_bmr5299.tab deleted file mode 100644 index f724198..0000000 --- a/train_model/shifts/R087_bmr5299.tab +++ /dev/null @@ -1,1848 +0,0 @@ -DATA SEQUENCE GSITLRGSAEIVAEFFSFGINSILYQRGIYSETFTRVQKYGLTLLVTTDLELIKYLNNVVEQLKDWLYKCSVQKLVVVISNIESGEVLERWQFDIECDKTAKDDSAPREKSQKAIQDEIRSVIRQITATVTFLPLLEVSCSFDLLIYTDKDLVVPEKWEESGPQFITNSEEVRLRSFTTTIHKVNSMVAYKIPVND - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -9 G CA 45.400 -9 G HA2 3.990 -9 G C 173.610 -10 S N 115.550 -10 S H 8.160 -10 S CA 58.320 -10 S CB 64.580 -10 S HB2 3.830 -10 S C 174.030 -11 I N 123.440 -11 I H 8.660 -11 I CA 59.690 -11 I HA 4.540 -11 I CB 38.180 -11 I HB 1.960 -11 I HG12 1.620 -11 I CD1 12.720 -11 I HD1 0.930 -11 I CG2 17.360 -11 I HG2 1.020 -11 I C 174.590 -12 T N 115.350 -12 T H 7.700 -12 T CA 59.180 -12 T HA 4.080 -12 T CB 72.250 -12 T HB 3.890 -12 T CG2 22.080 -12 T HG2 1.300 -12 T C 175.040 -13 L N 123.970 -13 L H 8.980 -13 L CA 59.700 -13 L HA 4.170 -13 L CB 41.100 -13 L CD1 23.440 -13 L HD1 0.890 -13 L CD2 25.690 -13 L HD2 0.720 -13 L C 178.720 -14 R N 117.640 -14 R H 8.870 -14 R CA 59.460 -14 R HA 4.100 -14 R CB 29.350 -14 R HB2 1.560 -14 R HG2 1.950 -14 R HG3 1.800 -14 R CD 42.660 -14 R HD2 2.990 -14 R C 178.520 -15 G N 107.950 -15 G H 8.270 -15 G CA 46.830 -15 G HA2 4.100 -15 G HA3 3.900 -15 G C 176.890 -16 S N 115.800 -16 S H 9.150 -16 S CA 62.030 -16 S HA 4.420 -16 S HB2 4.180 -16 S C 176.380 -17 A N 119.500 -17 A H 8.410 -17 A CA 55.470 -17 A HA 3.710 -17 A CB 18.970 -17 A HB 1.750 -17 A C 179.030 -18 E N 115.560 -18 E H 8.020 -18 E CA 60.240 -18 E HA 3.880 -18 E CB 28.860 -18 E HB2 2.220 -18 E CG 36.890 -18 E HG2 2.350 -18 E C 179.170 -19 I N 120.470 -19 I H 8.160 -19 I CA 65.170 -19 I HA 3.910 -19 I CB 38.480 -19 I CD1 14.590 -19 I HD1 1.020 -19 I CG2 17.360 -19 I HG2 0.980 -19 I C 179.540 -20 V N 120.920 -20 V H 8.770 -20 V CA 66.970 -20 V HA 3.600 -20 V CB 30.720 -20 V HB 2.180 -20 V CG2 24.100 -20 V HG2 1.070 -20 V CG1 24.780 -20 V HG1 0.760 -20 V C 176.730 -21 A N 122.090 -21 A H 8.510 -21 A CA 56.390 -21 A HA 4.080 -21 A CB 19.380 -21 A HB 1.540 -21 A C 178.530 -22 E N 116.000 -22 E H 7.910 -22 E CA 59.580 -22 E HA 4.060 -22 E CB 29.740 -22 E HB2 2.400 -22 E HB3 2.270 -22 E HG2 2.530 -22 E C 178.660 -23 F N 120.620 -23 F H 8.110 -23 F CA 61.140 -23 F HA 4.540 -23 F CB 37.010 -23 F HB2 2.950 -23 F HB3 3.440 -23 F HD1 6.540 -23 F HE1 6.340 -23 F HZ 6.010 -23 F HE2 6.340 -23 F HD2 6.540 -23 F C 177.400 -24 F N 117.940 -24 F H 8.220 -24 F CA 61.680 -24 F HA 3.710 -24 F CB 36.760 -24 F HB2 3.140 -24 F HB3 2.940 -24 F HD1 6.890 -24 F HE1 6.930 -24 F HE2 6.930 -24 F HD2 6.890 -24 F C 177.800 -25 S N 113.810 -25 S H 7.860 -25 S CA 62.420 -25 S HA 4.050 -25 S HB2 3.790 -25 S C 178.010 -26 F N 118.850 -26 F H 7.880 -26 F CA 63.610 -26 F HA 4.100 -26 F HB2 2.970 -26 F HB3 2.820 -26 F HD1 7.400 -26 F HE1 7.170 -26 F HZ 7.120 -26 F HE2 7.170 -26 F HD2 7.400 -26 F C 179.620 -27 G N 111.930 -27 G H 9.730 -27 G CA 46.410 -27 G HA2 3.390 -27 G HA3 2.990 -27 G C 174.080 -28 I N 120.130 -28 I H 8.850 -28 I CA 66.560 -28 I HA 3.440 -28 I CB 37.620 -28 I CD1 13.890 -28 I HD1 0.830 -28 I CG2 17.620 -28 I HG2 0.760 -28 I C 177.590 -29 N N 116.820 -29 N H 7.520 -29 N CA 58.970 -29 N HA 4.160 -29 N CB 40.680 -29 N HB2 2.840 -29 N C 176.410 -30 S N 111.160 -30 S H 7.800 -30 S CA 63.440 -30 S HA 4.170 -30 S HB2 5.180 -30 S C 173.890 -31 I N 122.520 -31 I H 7.780 -31 I CA 61.790 -31 I HA 2.980 -31 I CG1 17.160 -31 I HG12 -0.800 -31 I CD1 13.770 -31 I HD1 0.330 -31 I CG2 16.140 -31 I HG2 0.140 -32 L N 116.470 -32 L H 8.200 -32 L CA 57.980 -32 L HA 3.720 -32 L CD1 25.550 -32 L HD1 0.480 -32 L CD2 21.160 -32 L HD2 0.040 -32 L C 178.980 -33 Y N 116.380 -33 Y H 8.020 -33 Y CA 60.890 -33 Y HA 3.470 -33 Y CB 37.540 -33 Y HD1 6.430 -33 Y HE1 6.640 -33 Y HE2 6.640 -33 Y HD2 6.430 -33 Y C 179.700 -34 Q N 118.030 -34 Q H 8.850 -34 Q CA 58.030 -34 Q HA 3.660 -34 Q CB 27.880 -34 Q HB2 2.280 -34 Q CG 34.600 -34 Q HG2 2.430 -34 Q NE2 113.360 -34 Q HE22 7.590 -34 Q HE21 6.860 -34 Q C 178.440 -35 R N 113.170 -35 R H 8.150 -35 R CA 52.740 -35 R HA 4.430 -35 R CB 25.540 -35 R HB2 1.960 -35 R HB3 1.810 -35 R HD2 3.360 -35 R C 176.280 -36 G N 106.630 -36 G H 7.360 -36 G CA 46.510 -36 G HA2 3.920 -36 G HA3 3.810 -36 G C 175.130 -37 I N 118.020 -37 I H 8.190 -37 I CA 61.410 -37 I HA 3.700 -37 I CB 35.330 -37 I CD1 10.100 -37 I HD1 0.680 -37 I CG2 18.330 -37 I HG2 0.920 -37 I C 176.280 -38 Y N 114.040 -38 Y H 7.190 -38 Y CA 55.140 -38 Y HA 4.800 -38 Y CB 40.740 -38 Y HB2 3.020 -38 Y HB3 2.810 -38 Y HD1 7.060 -38 Y HE1 6.860 -38 Y HH 6.230 -38 Y HE2 6.860 -38 Y HD2 7.060 -40 S CA 62.640 -40 S HA 5.230 -40 S HB2 4.090 -40 S C 176.450 -41 E N 119.100 -41 E H 9.620 -41 E CA 58.490 -41 E HA 4.550 -41 E CB 27.820 -41 E HB2 2.220 -41 E CG 36.170 -41 E HG2 2.330 -41 E C 177.260 -42 T N 110.180 -42 T H 8.180 -42 T CA 61.830 -42 T HA 5.230 -42 T CB 69.050 -42 T HB 4.350 -42 T CG2 22.840 -42 T HG2 1.310 -42 T C 172.020 -43 F N 118.660 -43 F H 7.630 -43 F CA 56.800 -43 F HA 5.230 -43 F CB 42.590 -43 F HB2 2.910 -43 F HB3 2.670 -43 F HD1 7.080 -43 F HE1 7.320 -43 F HE2 7.320 -43 F HD2 7.080 -43 F C 174.900 -44 T N 116.340 -44 T H 9.510 -44 T CA 59.290 -44 T HA 4.750 -44 T CB 70.820 -44 T HB 3.790 -44 T CG2 19.660 -44 T HG2 0.950 -44 T C 171.980 -45 R N 123.100 -45 R H 7.650 -45 R CA 56.110 -45 R HA 5.130 -45 R CB 31.300 -45 R HB2 1.640 -45 R CD 43.560 -45 R HD2 3.070 -45 R C 176.860 -46 V N 119.970 -46 V H 9.340 -46 V CA 59.750 -46 V HA 4.520 -46 V CB 35.440 -46 V HB 2.080 -46 V CG2 20.300 -46 V HG2 0.850 -46 V C 173.470 -47 Q N 120.680 -47 Q H 8.230 -47 Q CA 54.120 -47 Q HA 5.230 -47 Q CB 29.280 -47 Q HB2 1.890 -47 Q HB3 2.050 -47 Q CG 34.050 -47 Q HG2 2.220 -47 Q NE2 112.190 -47 Q HE22 6.750 -47 Q HE21 7.310 -47 Q C 175.690 -48 K N 126.800 -48 K H 8.630 -48 K CA 55.460 -48 K HA 3.900 -48 K CB 33.840 -48 K HB2 1.880 -48 K CD 22.270 -48 K HD2 -0.610 -48 K C 174.750 -49 Y N 119.470 -49 Y H 8.510 -49 Y CA 57.840 -49 Y HA 4.060 -49 Y CB 35.600 -49 Y HB2 3.020 -49 Y HD1 6.590 -49 Y HE1 6.440 -49 Y HE2 6.440 -49 Y HD2 6.590 -49 Y C 175.800 -50 G N 105.500 -50 G H 8.630 -50 G CA 45.480 -50 G HA2 4.060 -50 G HA3 3.560 -50 G C 173.950 -51 L N 121.470 -51 L H 7.990 -51 L CA 53.060 -51 L HA 5.180 -51 L CB 44.380 -51 L HB2 1.900 -51 L HG 1.420 -51 L CD1 26.840 -51 L HD1 1.030 -51 L CD2 23.160 -51 L HD2 0.930 -51 L C 175.660 -52 T N 116.440 -52 T H 8.210 -52 T CA 62.650 -52 T HA 5.210 -52 T CB 68.330 -52 T HB 3.960 -52 T CG2 22.210 -52 T HG2 1.060 -52 T C 173.710 -53 L N 129.400 -53 L H 9.160 -53 L CA 53.080 -53 L HA 4.520 -53 L CB 43.170 -53 L HB2 1.740 -53 L HG 1.420 -53 L CD1 27.080 -53 L HD1 0.700 -53 L CD2 23.910 -53 L HD2 0.860 -53 L C 173.890 -54 L N 122.310 -54 L H 7.780 -54 L CA 52.290 -54 L HA 5.170 -54 L CB 40.770 -54 L HB2 1.970 -54 L HG 1.390 -54 L CD1 23.750 -54 L HD1 0.290 -54 L CD2 23.750 -54 L HD2 0.400 -54 L C 176.900 -55 V N 112.130 -55 V H 8.800 -55 V CA 58.640 -55 V HA 4.680 -55 V CB 35.480 -55 V HB 2.020 -55 V CG2 19.710 -55 V HG2 0.750 -55 V CG1 22.420 -55 V HG1 0.790 -55 V C 175.720 -56 T N 117.780 -56 T H 8.010 -56 T CA 62.350 -56 T HA 4.370 -56 T CB 67.830 -56 T HB 3.820 -56 T CG2 19.490 -56 T HG2 0.980 -56 T C 173.410 -57 T N 114.100 -57 T H 8.030 -57 T CA 60.930 -57 T HA 4.350 -57 T CB 69.480 -57 T HB 3.790 -57 T CG2 21.650 -57 T HG2 1.050 -57 T C 175.130 -58 D N 127.810 -58 D H 8.800 -58 D CA 54.550 -58 D HA 4.360 -58 D CB 42.270 -58 D HB2 2.230 -58 D HB3 2.680 -58 D C 176.020 -59 L N 127.100 -59 L H 8.520 -59 L CA 58.690 -59 L HA 3.890 -59 L CB 41.190 -59 L HB2 1.800 -59 L HG 1.550 -59 L CD1 24.560 -59 L HD1 0.870 -59 L C 179.740 -60 E N 116.910 -60 E H 8.000 -60 E CA 58.800 -60 E HA 4.120 -60 E CB 28.530 -60 E HB2 2.240 -60 E CG 36.560 -60 E HG2 2.400 -60 E C 179.770 -61 L N 124.940 -61 L H 8.660 -61 L CA 57.330 -61 L HA 4.240 -61 L CB 40.380 -61 L HB2 1.940 -61 L HG 1.330 -61 L CD1 23.160 -61 L HD1 0.810 -61 L CD2 23.350 -61 L HD2 0.310 -61 L C 178.650 -62 I N 120.320 -62 I H 8.860 -62 I CA 65.760 -62 I HA 3.430 -62 I CB 37.710 -62 I HB 1.920 -62 I CG1 30.410 -62 I HG12 1.740 -62 I CD1 13.890 -62 I HD1 0.660 -62 I CG2 17.100 -62 I HG2 0.790 -62 I C 178.700 -63 K N 119.110 -63 K H 7.450 -63 K CA 59.690 -63 K HA 3.950 -63 K CB 31.820 -63 K HB2 1.890 -63 K HB3 1.710 -63 K CG 24.780 -63 K HG2 1.440 -63 K HE2 2.900 -63 K C 178.630 -64 Y N 120.250 -64 Y H 7.770 -64 Y CA 61.270 -64 Y HA 4.280 -64 Y CB 38.250 -64 Y HB2 3.230 -64 Y HB3 3.120 -64 Y HD1 6.910 -64 Y HE1 6.170 -64 Y HE2 6.170 -64 Y HD2 6.910 -64 Y C 176.730 -65 L N 119.160 -65 L H 9.090 -65 L CA 57.510 -65 L HA 3.770 -65 L CB 40.420 -65 L HB2 1.960 -65 L HG 1.280 -65 L CD1 25.550 -65 L HD1 0.830 -65 L C 179.200 -66 N N 117.940 -66 N H 8.580 -66 N CA 56.340 -66 N HA 4.370 -66 N CB 37.780 -66 N HB2 2.770 -66 N HB3 2.880 -66 N ND2 111.950 -66 N HD22 6.770 -66 N HD21 7.500 -66 N C 177.820 -67 N N 119.120 -67 N H 7.930 -67 N CA 56.150 -67 N HA 4.390 -67 N CB 38.220 -67 N HB2 2.830 -67 N HB3 3.230 -67 N ND2 111.250 -67 N HD22 7.280 -67 N HD21 6.890 -67 N C 178.700 -68 V N 121.720 -68 V H 8.300 -68 V CA 67.350 -68 V HA 3.470 -68 V CB 31.330 -68 V HB 2.060 -68 V CG2 23.650 -68 V HG2 0.550 -68 V CG1 21.360 -68 V HG1 0.860 -68 V C 177.480 -69 V N 119.760 -69 V H 8.760 -69 V CA 67.420 -69 V HA 3.460 -69 V CB 30.880 -69 V HB 2.060 -69 V CG2 23.530 -69 V HG2 1.060 -69 V CG1 21.480 -69 V HG1 0.920 -69 V C 177.900 -70 E N 118.380 -70 E H 8.080 -70 E CA 59.450 -70 E HA 3.850 -70 E CB 28.840 -70 E HB2 2.060 -70 E CG 36.160 -70 E HG2 2.270 -70 E C 179.260 -71 Q N 119.050 -71 Q H 7.540 -71 Q CA 57.130 -71 Q HA 3.640 -71 Q CB 28.080 -71 Q HB2 1.210 -71 Q HG2 0.130 -71 Q NE2 113.830 -71 Q HE22 6.690 -71 Q HE21 4.850 -71 Q C 178.390 -72 L N 119.110 -72 L H 8.900 -72 L CA 57.840 -72 L HA 4.040 -72 L CB 41.050 -72 L HB2 1.920 -72 L CD1 26.120 -72 L HD1 0.850 -72 L CD2 23.160 -72 L HD2 0.930 -72 L C 178.660 -73 K N 118.470 -73 K H 8.440 -73 K CA 61.240 -73 K HA 3.730 -73 K CB 31.710 -73 K HB2 1.780 -73 K CG 29.330 -73 K HE2 3.180 -73 K C 178.270 -74 D N 117.980 -74 D H 6.860 -74 D CA 57.550 -74 D HA 4.490 -74 D CB 41.450 -74 D HB2 2.540 -74 D C 178.450 -75 W N 118.200 -75 W H 8.170 -75 W CA 58.170 -75 W HA 4.340 -75 W CB 29.030 -75 W HB2 3.180 -75 W HB3 2.860 -75 W CD1 122.940 -75 W HD1 6.910 -75 W NE1 129.760 -75 W HE1 10.190 -75 W CZ2 113.920 -75 W HZ2 6.510 -75 W CH2 124.410 -75 W HH2 5.010 -75 W CZ3 122.360 -75 W HZ3 6.100 -75 W HE3 6.920 -75 W C 179.530 -76 L N 120.890 -76 L H 9.610 -76 L CA 57.930 -76 L HA 4.340 -76 L CB 41.720 -76 L HB2 1.790 -76 L CD1 27.390 -76 L HD1 0.930 -76 L CD2 24.780 -76 L HD2 0.730 -76 L C 180.610 -77 Y N 123.570 -77 Y H 8.120 -77 Y CA 61.220 -77 Y HA 4.180 -77 Y CB 38.160 -77 Y HB2 3.190 -77 Y HB3 3.450 -77 Y HD1 6.960 -77 Y HE1 6.880 -77 Y HE2 6.880 -77 Y HD2 6.960 -77 Y C 176.050 -78 K N 114.560 -78 K H 7.750 -78 K CA 56.600 -78 K HA 4.050 -78 K CB 32.330 -78 K HB2 1.790 -78 K HG2 1.680 -78 K C 175.850 -79 C N 115.000 -79 C H 8.100 -79 C CA 60.770 -79 C HA 4.360 -79 C CB 25.600 -79 C HB2 1.790 -79 C HB3 2.870 -79 C C 175.790 -80 S N 110.530 -80 S H 8.640 -80 S CA 58.730 -80 S HA 4.360 -80 S CB 65.440 -80 S HB2 3.670 -80 S HB3 3.500 -80 S C 172.730 -81 V N 115.550 -81 V H 7.090 -81 V CA 60.080 -81 V HA 4.270 -81 V CB 33.580 -81 V HB 1.710 -81 V CG2 22.080 -81 V HG2 0.830 -81 V HG1 0.750 -81 V C 172.790 -82 Q N 123.600 -82 Q H 8.320 -82 Q CA 57.080 -82 Q HA 5.410 -82 Q CB 31.580 -82 Q HB2 1.950 -82 Q CG 35.400 -82 Q HG2 2.380 -82 Q HG3 2.520 -82 Q NE2 111.250 -82 Q HE22 6.630 -82 Q HE21 7.570 -82 Q C 176.950 -83 K N 115.900 -83 K H 7.810 -83 K CA 55.330 -83 K HA 5.740 -83 K CB 38.360 -83 K HB2 1.940 -83 K HB3 1.780 -83 K HG2 1.630 -83 K HE2 2.900 -83 K C 174.140 -84 L N 123.620 -84 L H 9.190 -84 L CA 55.050 -84 L HA 5.490 -84 L CB 44.900 -84 L HB2 1.760 -84 L HG 1.560 -84 L CD1 26.100 -84 L HD1 0.580 -84 L CD2 25.000 -84 L HD2 0.560 -84 L C 175.060 -85 V N 128.220 -85 V H 10.230 -85 V CA 59.280 -85 V HA 5.820 -85 V HB 2.170 -85 V CG2 22.600 -85 V HG2 1.290 -85 V CG1 22.790 -85 V HG1 0.950 -86 V N 125.900 -86 V H 9.460 -86 V HA 5.210 -86 V HB 1.840 -86 V HG2 1.080 -86 V HG1 1.000 -87 V N 128.360 -87 V H 9.200 -87 V HA 5.410 -87 V HB 2.020 -87 V HG2 1.050 -87 V HG1 0.920 -88 I N 133.840 -88 I H 9.950 -88 I CA 60.470 -88 I HA 5.140 -88 I CB 38.440 -88 I CD1 13.120 -88 I HD1 0.970 -88 I CG2 18.330 -88 I HG2 1.060 -88 I C 175.320 -89 S N 120.850 -89 S H 8.550 -89 S CA 56.170 -89 S HA 5.480 -89 S CB 66.120 -89 S HB2 3.290 -89 S C 172.730 -90 N N 120.970 -90 N H 8.600 -90 N CA 53.500 -90 N HA 5.640 -90 N CB 39.180 -90 N HB2 2.680 -90 N HB3 3.230 -90 N ND2 115.920 -90 N HD22 7.570 -90 N HD21 8.190 -90 N C 177.570 -91 I N 128.490 -91 I H 8.580 -91 I CA 64.850 -91 I HA 3.830 -91 I CB 38.440 -91 I HB 1.470 -91 I CD1 14.490 -91 I HD1 0.800 -91 I CG2 17.460 -91 I HG2 0.870 -91 I C 176.310 -92 E N 119.950 -92 E H 8.380 -92 E CA 58.250 -92 E HA 4.190 -92 E CB 29.770 -92 E HB2 2.040 -92 E CG 36.370 -92 E HG2 2.330 -92 E HG3 2.170 -92 E C 177.710 -93 S N 110.780 -93 S H 7.540 -93 S CA 57.740 -93 S HA 4.200 -93 S CB 65.810 -93 S HB2 4.030 -93 S HB3 3.740 -93 S C 176.330 -94 G N 112.720 -94 G H 8.350 -94 G CA 45.450 -94 G HA2 4.190 -94 G HA3 3.730 -94 G C 173.850 -95 E N 121.490 -95 E H 7.840 -95 E CA 56.910 -95 E HA 4.010 -95 E CB 30.140 -95 E HB2 2.040 -95 E CG 35.750 -95 E HG2 2.230 -95 E C 175.720 -96 V N 127.440 -96 V H 8.540 -96 V CA 64.230 -96 V HA 3.810 -96 V CB 31.150 -96 V HB 1.830 -96 V CG2 21.950 -96 V HG2 0.840 -96 V C 175.580 -97 L N 126.550 -97 L H 8.930 -97 L CA 55.340 -97 L HA 5.090 -97 L CB 44.040 -97 L HB2 1.550 -97 L C 177.320 -98 E N 119.930 -98 E H 8.110 -98 E CA 56.600 -98 E HA 5.010 -98 E CB 34.630 -98 E HB2 2.240 -98 E C 173.800 -99 R N 126.340 -99 R H 9.190 -99 R CA 55.700 -99 R HA 4.660 -99 R CB 34.240 -99 R HB2 1.790 -100 W N 128.810 -100 W H 9.230 -100 W CA 57.000 -100 W HA 4.880 -100 W CB 29.110 -100 W CD1 125.290 -100 W HD1 7.160 -100 W NE1 133.820 -100 W HE1 11.900 -100 W CZ2 114.720 -100 W HZ2 7.170 -100 W HH2 7.390 -100 W HZ3 6.890 -100 W HE3 6.800 -100 W C 174.160 -101 Q N 123.410 -101 Q H 8.910 -101 Q CA 55.270 -101 Q HA 5.140 -101 Q CB 32.490 -101 Q HB2 1.870 -101 Q HG2 2.220 -101 Q NE2 118.040 -101 Q HE22 9.180 -101 Q HE21 7.140 -102 F N 127.490 -102 F H 9.780 -102 F CA 55.640 -102 F HA 5.880 -102 F CB 40.030 -102 F HD1 7.790 -102 F HE1 7.090 -102 F HZ 7.380 -102 F HE2 7.090 -102 F HD2 7.790 -102 F C 175.310 -103 D N 124.800 -103 D H 8.940 -103 D CA 54.110 -103 D HA 5.400 -103 D CB 43.270 -103 D HB2 2.820 -103 D HB3 2.640 -103 D C 175.260 -104 I N 123.550 -104 I H 8.820 -104 I CA 61.030 -104 I HA 4.940 -104 I CB 39.370 -104 I HB 1.930 -104 I CG1 28.850 -104 I HG12 1.720 -104 I CD1 16.030 -104 I HD1 0.920 -104 I CG2 19.610 -104 I HG2 0.940 -104 I C 175.430 -105 E N 127.580 -105 E H 9.530 -105 E CA 54.320 -105 E HA 4.840 -105 E CB 32.030 -105 E CG 36.150 -105 E HG2 2.140 -105 E C 176.140 -106 C N 121.630 -106 C H 8.800 -106 C CA 57.810 -106 C HA 4.900 -106 C CB 28.970 -106 C HB2 2.850 -106 C HB3 2.770 -106 C C 174.090 -107 D N 124.480 -107 D H 8.300 -107 D CA 53.450 -107 D HA 4.240 -107 D CB 40.590 -107 D HB2 2.700 -107 D HB3 2.410 -107 D C 176.280 -108 K N 124.590 -108 K H 8.490 -108 K CA 57.790 -108 K HA 4.650 -108 K CB 31.900 -108 K HB2 1.870 -108 K HB3 1.740 -108 K CG 25.250 -108 K HG2 1.450 -108 K CD 28.950 -108 K CE 42.100 -108 K HE2 3.010 -108 K C 177.760 -109 T N 112.650 -109 T H 8.360 -109 T CA 63.140 -109 T HA 3.730 -109 T CB 69.370 -109 T HB 4.280 -109 T CG2 21.860 -109 T HG2 1.250 -109 T C 175.650 -110 A N 124.990 -110 A H 7.900 -110 A CA 53.240 -110 A HA 4.270 -110 A CB 19.490 -110 A HB 1.370 -110 A C 177.960 -111 K N 117.960 -111 K H 7.950 -111 K CA 56.930 -111 K HA 4.230 -111 K CB 32.220 -111 K HB2 1.770 -111 K HB3 1.710 -111 K CG 24.340 -111 K HG2 1.370 -111 K HE2 2.810 -111 K C 176.690 -112 D N 119.060 -112 D H 8.010 -112 D CA 54.580 -112 D HA 4.180 -112 D CB 41.210 -112 D HB2 2.630 -112 D HB3 2.780 -112 D C 176.070 -113 D N 120.230 -113 D H 7.970 -113 D CA 54.820 -113 D HA 4.600 -113 D CB 40.840 -113 D HB2 2.730 -113 D C 176.450 -114 S N 115.430 -114 S H 8.280 -114 S CA 58.810 -114 S HA 4.430 -114 S CB 63.930 -114 S HB2 3.910 -114 S C 173.940 -115 A N 125.970 -115 A H 7.990 -115 A CA 50.510 -115 A HA 3.810 -115 A CB 18.900 -115 A HB 1.380 -116 P CA 62.940 -116 P CB 31.720 -116 P HB2 2.140 -116 P CG 27.350 -116 P HG2 1.940 -116 P HG3 1.810 -116 P C 176.920 -117 R N 121.690 -117 R H 8.590 -117 R CA 55.530 -117 R HA 4.450 -117 R CB 30.350 -117 R HB2 1.870 -117 R HG2 1.710 -117 R HD2 3.130 -117 R C 176.250 -118 E N 121.160 -118 E H 8.430 -118 E CA 56.260 -118 E HA 4.240 -118 E CB 30.050 -118 E HB2 1.950 -118 E CG 36.260 -118 E HG2 2.170 -118 E C 175.850 -119 K N 124.410 -119 K H 7.830 -119 K CA 57.320 -119 K HA 4.490 -119 K CB 34.050 -119 K CG 25.150 -119 K HE2 3.050 -119 K C 174.470 -120 S N 120.420 -120 S H 8.470 -120 S CA 57.840 -120 S HA 4.270 -120 S CB 64.880 -120 S HB2 3.980 -120 S C 175.230 -121 Q N 122.350 -121 Q H 8.890 -121 Q CA 59.510 -121 Q HA 3.980 -121 Q CB 27.710 -121 Q HB2 1.890 -121 Q HG2 2.710 -121 Q HG3 2.410 -121 Q NE2 110.710 -121 Q HE22 7.460 -121 Q HE21 6.980 -121 Q C 178.660 -122 K N 119.910 -122 K H 8.230 -122 K CA 59.130 -122 K HA 3.990 -122 K CB 31.750 -122 K HB2 1.820 -122 K CG 24.670 -122 K HG2 1.370 -122 K C 177.690 -123 A N 121.550 -123 A H 7.790 -123 A CA 54.930 -123 A HA 4.230 -123 A CB 18.780 -123 A HB 1.570 -123 A C 181.090 -124 I N 117.790 -124 I H 7.790 -124 I CA 65.800 -124 I HA 3.980 -124 I CB 37.870 -124 I CD1 14.590 -124 I HD1 0.970 -124 I C 177.630 -125 Q N 118.210 -125 Q H 8.410 -125 Q CA 59.920 -125 Q HA 4.170 -125 Q CB 27.640 -125 Q HB2 2.110 -125 Q HG2 2.390 -125 Q NE2 111.950 -125 Q HE22 6.930 -125 Q HE21 7.570 -125 Q C 177.830 -126 D N 119.450 -126 D H 8.460 -126 D CA 57.450 -126 D HA 4.280 -126 D CB 40.030 -126 D HB2 2.870 -126 D C 179.400 -127 E N 121.020 -127 E H 7.730 -127 E CA 59.660 -127 E HA 4.100 -127 E CB 32.480 -127 E CG 36.360 -127 E HG2 2.290 -127 E C 180.240 -128 I N 121.530 -128 I H 8.200 -128 I CA 66.340 -128 I HA 3.760 -128 I CB 36.730 -128 I HB -1.280 -128 I HG12 0.960 -128 I HG13 1.150 -128 I CD1 14.640 -128 I HD1 0.240 -128 I CG2 16.580 -128 I HG2 -0.120 -128 I C 177.730 -129 R N 120.180 -129 R H 8.660 -129 R CA 59.900 -129 R HA 3.680 -129 R CB 29.000 -129 R CG 30.520 -129 R C 178.070 -130 S N 112.600 -130 S H 7.530 -130 S CA 62.170 -130 S HA 4.240 -130 S CB 62.940 -130 S HB2 4.090 -130 S C 177.030 -131 V N 123.670 -131 V H 7.830 -131 V CA 66.860 -131 V HA 3.860 -131 V CB 31.360 -131 V HB 2.310 -131 V CG2 23.650 -131 V HG2 1.110 -131 V CG1 21.400 -131 V HG1 1.290 -131 V C 178.610 -132 I N 120.630 -132 I H 8.780 -132 I CA 64.740 -132 I HA 3.840 -132 I CB 35.800 -132 I HB 1.930 -132 I HG12 1.720 -132 I CD1 12.240 -132 I HD1 0.730 -132 I CG2 18.610 -132 I HG2 0.980 -132 I C 179.080 -133 R N 119.970 -133 R H 8.870 -133 R CA 59.970 -133 R HA 4.100 -133 R CB 29.520 -133 R HB2 1.270 -133 R CD 39.520 -133 R C 179.390 -134 Q N 119.540 -134 Q H 7.910 -134 Q CA 59.010 -134 Q HA 4.300 -134 Q CB 27.880 -134 Q HB2 2.440 -134 Q HG2 2.710 -134 Q NE2 109.380 -134 Q HE22 7.300 -134 Q HE21 6.880 -134 Q C 179.620 -135 I N 122.600 -135 I H 8.620 -135 I CA 67.220 -135 I HA 3.850 -135 I CB 37.560 -135 I HB 2.370 -135 I HG12 1.290 -135 I CD1 13.270 -135 I HD1 1.130 -135 I CG2 15.790 -135 I HG2 0.820 -135 I C 178.330 -136 T N 113.660 -136 T H 8.330 -136 T CA 65.650 -136 T HA 4.410 -136 T CB 68.770 -136 T HB 4.310 -136 T CG2 21.880 -136 T HG2 1.370 -136 T C 176.440 -137 A N 122.770 -137 A H 8.020 -137 A CA 53.930 -137 A HA 4.380 -137 A CB 19.140 -137 A HB 1.650 -137 A C 179.730 -138 T N 113.170 -138 T H 7.980 -138 T CA 65.510 -138 T HA 4.130 -138 T CB 68.860 -138 T HB 3.810 -138 T CG2 22.050 -138 T HG2 1.480 -138 T C 175.880 -139 V N 117.560 -139 V H 7.370 -139 V CA 64.910 -139 V HA 3.740 -139 V CB 30.700 -139 V HB 2.340 -139 V CG2 21.340 -139 V HG2 1.130 -139 V CG1 21.860 -139 V HG1 1.080 -139 V C 176.890 -140 T N 110.990 -140 T H 7.490 -140 T CA 64.480 -140 T HA 4.160 -140 T CB 69.310 -140 T HB 3.760 -140 T CG2 22.080 -140 T HG2 1.260 -140 T C 174.960 -141 F N 116.390 -141 F H 7.350 -141 F CA 56.940 -141 F HA 4.890 -141 F CB 39.890 -141 F HB2 3.200 -141 F HB3 3.010 -141 F HD1 6.970 -141 F HD2 6.970 -141 F C 175.120 -142 L N 123.510 -142 L H 7.190 -142 L CA 52.950 -142 L HA 3.930 -142 L CB 40.060 -142 L CD1 26.330 -142 L HD1 0.820 -142 L CD2 23.190 -142 L HD2 0.330 -143 P CA 62.910 -143 P CB 31.500 -143 P HB2 2.270 -143 P C 176.610 -144 L N 122.900 -144 L H 8.250 -144 L CA 55.400 -144 L HA 4.300 -144 L CB 41.510 -144 L HB2 1.580 -144 L HB3 1.440 -144 L CD1 24.450 -144 L HD1 0.870 -144 L C 177.710 -145 L N 125.160 -145 L H 8.530 -145 L CA 54.520 -145 L HA 4.470 -145 L CB 40.550 -145 L CD1 26.480 -145 L HD1 1.100 -145 L C 177.290 -146 E N 122.130 -146 E H 8.730 -146 E CA 57.120 -146 E HA 4.480 -146 E CB 29.880 -146 E HB2 2.040 -146 E HB3 1.920 -146 E CG 37.020 -146 E HG2 2.210 -146 E C 175.960 -147 V N 111.450 -147 V H 7.160 -147 V CA 58.790 -147 V HA 4.520 -147 V CB 33.810 -147 V HB 2.340 -147 V CG2 18.320 -147 V HG2 0.780 -147 V CG1 22.040 -147 V HG1 0.940 -147 V C 175.380 -148 S N 117.330 -148 S H 8.450 -148 S CA 59.630 -148 S HA 4.530 -148 S CB 63.110 -148 S HB2 3.860 -148 S C 174.960 -149 C N 122.770 -149 C H 8.690 -149 C CA 59.120 -149 C HA 5.640 -149 C CB 32.780 -149 C HB2 2.770 -149 C HB3 2.840 -149 C C 174.020 -150 S N 115.120 -150 S H 8.940 -150 S CA 55.760 -150 S CB 65.550 -150 S HB2 3.640 -150 S C 173.100 -151 F N 116.820 -151 F H 8.280 -151 F CA 54.570 -151 F HA 6.360 -151 F CB 42.660 -151 F HB2 3.130 -151 F HD1 7.180 -151 F HE1 7.520 -151 F HE2 7.520 -151 F HD2 7.180 -151 F C 171.770 -152 D N 119.510 -152 D H 8.820 -152 D CA 52.520 -152 D HA 4.510 -152 D CB 44.990 -152 D HB2 2.360 -152 D C 173.920 -153 L N 125.710 -153 L H 8.650 -153 L CA 54.230 -153 L HA 5.590 -153 L CB 44.650 -153 L HB2 2.040 -153 L HB3 1.860 -153 L CD1 27.430 -153 L HD1 1.250 -153 L CD2 26.740 -153 L HD2 1.250 -153 L C 174.090 -154 L N 123.010 -154 L H 9.550 -154 L CA 52.420 -154 L CB 46.020 -154 L CD1 26.020 -154 L HD1 0.690 -154 L CD2 24.730 -154 L HD2 0.870 -154 L C 177.770 -155 I N 114.050 -155 I H 9.620 -155 I CA 58.260 -155 I HA 5.450 -155 I CB 42.350 -155 I CD1 15.410 -155 I HD1 0.180 -155 I CG2 20.270 -155 I HG2 1.080 -155 I C 174.450 -156 Y N 120.590 -156 Y H 8.170 -156 Y CA 56.130 -156 Y CB 40.440 -156 Y CD1 132.760 -156 Y HD1 5.450 -156 Y HE1 6.530 -156 Y HE2 6.530 -156 Y CD2 132.760 -156 Y HD2 5.450 -156 Y C 174.650 -157 T N 120.590 -157 T H 7.320 -157 T CA 58.420 -157 T HA 4.530 -157 T CB 70.000 -157 T HB 3.770 -157 T CG2 19.740 -157 T HG2 0.680 -158 D N 122.400 -158 D H 8.210 -158 D CA 54.040 -158 D HA 4.450 -158 D CB 41.020 -158 D HB2 2.570 -158 D C 176.970 -159 K N 121.050 -159 K H 8.190 -159 K CA 55.180 -159 K HA 4.410 -159 K CB 32.820 -159 K HB2 1.530 -159 K CG 36.160 -159 K HG2 1.340 -159 K C 175.960 -160 D N 119.650 -160 D H 8.220 -160 D CA 54.530 -160 D HA 4.460 -160 D CB 39.850 -160 D HB2 2.490 -160 D HB3 2.610 -160 D C 175.380 -161 L N 122.550 -161 L H 7.480 -161 L CA 54.640 -161 L HA 4.190 -161 L CB 43.290 -161 L HB2 1.260 -161 L CG 26.480 -161 L HG 1.100 -161 L CD1 23.820 -161 L HD1 0.300 -161 L CD2 24.060 -161 L HD2 0.040 -161 L C 176.450 -162 V N 124.100 -162 V H 8.060 -162 V CA 62.310 -162 V HA 4.030 -162 V CB 30.610 -162 V HB 1.970 -162 V CG2 21.110 -162 V HG2 0.930 -162 V CG1 21.410 -162 V HG1 0.850 -162 V C 176.100 -163 V N 126.030 -163 V H 8.010 -163 V CA 59.880 -163 V HA 4.160 -163 V CB 31.040 -163 V HB 1.770 -163 V CG2 20.290 -163 V HG2 0.500 -163 V CG1 21.560 -163 V HG1 0.260 -164 P CA 62.440 -164 P HA 4.590 -164 P CB 31.840 -164 P HB2 2.380 -164 P HB3 2.060 -164 P CG 27.450 -164 P HG2 1.780 -164 P HD2 3.150 -164 P HD3 3.060 -164 P C 176.500 -165 E N 118.540 -165 E H 8.380 -165 E CA 58.770 -165 E HA 4.170 -165 E CB 29.520 -165 E HB2 2.070 -165 E CG 36.220 -165 E HG2 2.360 -165 E C 176.890 -166 K N 115.360 -166 K H 8.140 -166 K CA 58.520 -166 K HA 3.990 -166 K CB 30.760 -166 K HB2 1.560 -166 K CG 25.630 -166 K HG2 1.390 -166 K CD 28.570 -166 K HD2 1.660 -166 K CE 42.120 -166 K HE2 2.990 -166 K C 176.380 -167 W N 119.510 -167 W H 7.790 -167 W CA 57.590 -167 W HA 5.050 -167 W CB 28.800 -167 W HB2 3.030 -167 W HB3 3.200 -167 W CD1 126.950 -167 W HD1 7.030 -167 W NE1 130.460 -167 W HE1 10.020 -167 W CZ2 114.180 -167 W HZ2 6.880 -167 W HH2 7.200 -167 W HZ3 7.810 -167 W CE3 121.240 -167 W HE3 7.440 -167 W C 176.030 -168 E N 121.320 -168 E H 9.530 -168 E CA 54.600 -168 E HA 4.920 -168 E CB 32.430 -168 E HB2 2.150 -168 E CG 35.850 -168 E HG2 2.330 -168 E C 176.750 -169 E N 123.980 -169 E H 9.120 -169 E CA 58.310 -169 E HA 4.280 -169 E CB 29.210 -169 E HB2 2.080 -169 E CG 36.730 -169 E HG2 2.420 -169 E C 176.620 -170 S N 119.190 -170 S H 8.090 -170 S CA 56.170 -170 S HA 4.290 -170 S CB 65.010 -170 S HB2 3.280 -170 S HB3 3.800 -170 S C 173.820 -171 G N 110.730 -171 G H 8.270 -171 G CA 44.330 -171 G HA2 4.280 -171 G HA3 3.750 -172 P CA 62.420 -172 P CB 29.930 -172 P CG 21.720 -172 P HG2 0.910 -172 P HG3 1.210 -172 P CD 42.030 -172 P HD2 2.810 -172 P C 175.550 -173 Q N 113.620 -173 Q H 7.800 -173 Q CA 55.650 -173 Q HA 3.550 -173 Q CB 26.080 -173 Q HB2 1.850 -173 Q CG 33.440 -173 Q HG2 2.010 -173 Q NE2 111.950 -173 Q HE22 6.800 -173 Q HE21 6.760 -173 Q C 174.450 -174 F N 113.330 -174 F H 7.250 -174 F CA 57.390 -174 F HA 4.210 -174 F CB 38.890 -174 F HB2 2.990 -174 F HB3 2.560 -174 F HD1 7.060 -174 F HD2 7.060 -174 F C 176.790 -175 I N 120.680 -175 I H 8.250 -175 I CA 60.290 -175 I HA 4.280 -175 I CB 38.900 -175 I CD1 14.550 -175 I HD1 0.550 -175 I CG2 17.580 -175 I HG2 0.720 -175 I C 176.440 -176 T N 122.820 -176 T H 8.510 -176 T CA 64.410 -176 T CB 68.950 -176 T HG2 1.160 -176 T C 174.250 -177 N N 120.410 -177 N H 8.390 -177 N CA 53.500 -177 N HA 4.050 -177 N CB 38.090 -177 N HB2 2.710 -177 N HB3 2.890 -177 N ND2 114.300 -177 N HD22 6.900 -177 N HD21 7.570 -177 N C 172.950 -178 S N 114.030 -178 S H 7.980 -178 S CA 56.700 -178 S HA 5.090 -178 S CB 67.340 -178 S HB2 3.580 -178 S C 174.020 -179 E N 120.370 -179 E H 7.940 -179 E CA 54.730 -179 E HA 4.370 -179 E CB 31.890 -179 E HB2 2.020 -179 E CG 36.120 -179 E C 173.950 -180 E N 119.290 -180 E H 8.200 -180 E CA 54.890 -180 E HA 5.130 -180 E CB 32.900 -180 E HB2 1.940 -180 E CG 36.460 -180 E C 176.000 -181 V N 124.030 -181 V H 9.250 -181 V CA 61.590 -181 V HA 5.220 -181 V CB 33.740 -181 V CG2 21.370 -181 V HG2 0.880 -181 V C 174.760 -182 R N 126.920 -182 R H 8.650 -182 R CA 56.320 -182 R HA 4.370 -182 R CB 29.640 -182 R HB2 1.750 -182 R CG 27.250 -182 R CD 43.160 -182 R HD2 3.230 -182 R C 175.820 -183 L N 126.190 -183 L H 8.420 -183 L CA 53.760 -183 L CB 40.680 -183 L CD1 25.940 -183 L HD1 1.000 -183 L C 176.660 -184 R N 119.680 -184 R H 8.440 -184 R CA 56.700 -184 R HA 4.510 -184 R CB 31.770 -184 R HB2 1.800 -184 R CG 28.250 -184 R C 174.950 -185 S N 113.890 -185 S H 8.270 -185 S CA 57.340 -185 S HA 5.390 -185 S CB 66.030 -185 S HB2 3.690 -185 S C 173.970 -186 F N 115.540 -186 F H 8.220 -186 F CA 56.310 -186 F HA 5.180 -186 F CB 42.720 -186 F HD1 6.710 -186 F CE1 130.240 -186 F HE1 6.980 -186 F HZ 7.100 -186 F CE2 130.240 -186 F HE2 6.980 -186 F HD2 6.710 -186 F C 172.480 -187 T N 111.640 -187 T H 8.830 -187 T CA 57.980 -187 T HA 5.600 -187 T CB 70.210 -187 T HB 4.000 -187 T CG2 21.320 -187 T HG2 1.180 -187 T C 173.990 -188 T N 116.860 -188 T H 8.990 -188 T CA 61.070 -188 T HA 5.450 -188 T CB 70.670 -188 T CG2 23.020 -188 T HG2 1.020 -188 T C 174.540 -189 T N 115.150 -189 T H 8.950 -189 T CA 67.310 -189 T HA 4.380 -189 T CB 67.860 -189 T HB 4.020 -189 T CG2 23.520 -189 T HG2 1.240 -189 T C 172.990 -190 I N 120.630 -190 I H 7.570 -190 I CA 63.220 -190 I HA 4.140 -190 I CB 39.110 -190 I CD1 13.660 -190 I HD1 0.680 -190 I CG2 17.540 -190 I HG2 0.430 -190 I C 174.610 -191 H N 116.280 -191 H H 7.670 -191 H CA 56.850 -191 H HA 5.200 -191 H CB 34.130 -191 H CD2 117.620 -191 H HD2 7.160 -191 H HE2 11.390 -191 H CE1 138.680 -191 H HE1 8.120 -191 H C 172.840 -192 K N 124.650 -192 K H 8.950 -192 K CA 54.410 -192 K HA 4.950 -192 K CB 34.850 -192 K HB2 1.570 -192 K C 174.380 -193 V N 125.400 -193 V H 8.350 -193 V CA 60.560 -193 V HA 4.980 -193 V CB 32.800 -193 V CG2 22.290 -193 V HG2 0.470 -193 V CG1 21.670 -193 V HG1 0.990 -193 V C 175.430 -194 N N 127.340 -194 N H 9.280 -194 N CA 51.910 -194 N HA 5.120 -194 N CB 41.040 -194 N HB2 2.800 -194 N HB3 3.010 -194 N ND2 114.530 -194 N HD22 7.170 -194 N HD21 7.500 -194 N C 174.250 -195 S N 116.540 -195 S H 8.200 -195 S CA 58.870 -195 S HA 5.410 -195 S CB 67.510 -195 S HB2 3.850 -195 S C 172.930 -196 M N 121.700 -196 M H 8.460 -196 M CA 55.050 -196 M HA 4.950 -196 M CB 35.920 -196 M HB2 2.160 -196 M CG 30.550 -196 M HG2 2.320 -196 M HG3 2.520 -196 M CE 17.580 -196 M HE 1.890 -196 M C 172.090 -197 V N 119.830 -197 V H 8.650 -197 V CA 59.080 -197 V HA 4.650 -197 V CB 33.590 -197 V HB 0.540 -197 V CG2 21.150 -197 V HG2 -0.330 -197 V CG1 19.380 -197 V HG1 0.520 -198 A N 128.650 -198 A H 8.380 -198 A CA 49.110 -198 A HA 5.640 -198 A CB 23.430 -198 A HB 1.320 -198 A C 175.400 -199 Y N 116.320 -199 Y H 8.390 -199 Y CA 54.860 -199 Y HA 5.220 -199 Y CB 40.760 -199 Y HD1 6.780 -199 Y HE1 6.620 -199 Y HE2 6.620 -199 Y HD2 6.780 -199 Y C 173.070 -200 K N 120.830 -200 K H 7.870 -200 K CA 56.260 -200 K HA 4.290 -200 K CB 33.050 -200 K HB2 2.000 -200 K HB3 1.870 -200 K HG2 1.200 -200 K C 176.020 -201 I N 126.130 -201 I H 8.110 -201 I CA 59.270 -201 I HA 4.420 -201 I CB 38.280 -201 I HB 1.750 -201 I CG1 27.840 -201 I HG12 1.390 -201 I HG13 0.770 -201 I CD1 13.710 -201 I HD1 0.770 -201 I CG2 17.850 -201 I HG2 0.980 -202 P CA 62.960 -202 P HA 4.450 -202 P CB 31.690 -202 P HB2 1.970 -202 P HB3 2.350 -202 P CG 27.580 -202 P HG2 2.170 -202 P HG3 2.070 -202 P CD 51.410 -202 P HD2 3.810 -202 P HD3 4.130 -202 P C 176.760 -203 V N 120.340 -203 V H 8.200 -203 V CA 62.000 -203 V HA 4.110 -203 V CB 32.530 -203 V HB 2.050 -203 V CG2 20.840 -203 V HG2 0.910 -203 V CG1 20.840 -203 V HG1 0.910 -203 V C 175.850 -204 N N 122.850 -204 N H 8.470 -204 N CA 53.210 -204 N HA 4.810 -204 N CB 39.410 -204 N HB2 2.670 -204 N HB3 2.840 -204 N C 173.860 -205 D N 126.550 -205 D H 7.930 -205 D CA 55.880 -205 D HA 4.820 -205 D CB 42.110 -205 D HB2 2.590 - -S2 -11 0.839910793635 I -46 0.909896597108 V -80 0.774000211928 S -87 0.981440066122 V -103 0.848995378179 D -118 0.259454907193 E -125 0.873480161111 Q -144 0.45202084736 L -145 0.590881973866 L - -pH -7.40 diff --git a/train_model/shifts/R088_bmr4317.tab b/train_model/shifts/R088_bmr4317.tab deleted file mode 100644 index 695bca1..0000000 --- a/train_model/shifts/R088_bmr4317.tab +++ /dev/null @@ -1,919 +0,0 @@ -DATA SEQUENCE MDSNTVSSFQVDCFLWHVRKQVVDQELGDAPFLDRLRRDQKSLRGRGSTLGLNIEAATHVGKQIVEKILKEES - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 M HA 4.120 -1 M HB2 2.100 -1 M HB3 2.100 -1 M HG2 2.530 -1 M HG3 2.530 -1 M HE 1.530 -1 M C 173.510 -1 M CA 54.550 -1 M CB 32.750 -1 M CG 32.750 -1 M CE 27.250 -2 D H 8.960 -2 D HA 4.800 -2 D HB2 2.710 -2 D HB3 2.830 -2 D C 176.910 -2 D CA 54.250 -2 D CB 41.750 -2 D N 124.920 -3 S H 8.930 -3 S HA 4.280 -3 S HB2 3.970 -3 S HB3 4.040 -3 S C 176.410 -3 S CA 60.150 -3 S CB 63.350 -3 S N 118.320 -4 N H 8.900 -4 N HA 4.770 -4 N HB2 2.530 -4 N HB3 2.530 -4 N HD21 6.560 -4 N HD22 7.000 -4 N C 177.910 -4 N CA 53.950 -4 N CB 35.850 -4 N N 119.520 -4 N ND2 110.000 -5 T H 8.120 -5 T HA 4.380 -5 T HB 4.170 -5 T HG2 1.340 -5 T C 177.310 -5 T CA 65.650 -5 T CB 69.250 -5 T CG2 22.150 -5 T N 122.420 -6 V H 7.660 -6 V HA 3.540 -6 V HB 2.290 -6 V HG1 0.920 -6 V HG2 1.030 -6 V C 177.510 -6 V CA 67.350 -6 V CB 31.350 -6 V CG1 20.250 -6 V CG2 22.350 -6 V N 123.520 -7 S H 8.490 -7 S HA 4.700 -7 S HB2 3.820 -7 S HB3 3.820 -7 S C 177.410 -7 S CA 61.150 -7 S CB 62.250 -7 S N 114.220 -8 S H 8.040 -8 S HA 3.560 -8 S HB2 4.000 -8 S HB3 4.160 -8 S C 175.310 -8 S CA 63.250 -8 S CB 63.150 -8 S N 116.720 -9 F H 7.420 -9 F HA 4.450 -9 F HB2 3.880 -9 F HB3 3.140 -9 F HD1 6.960 -9 F HD2 6.960 -9 F HE1 7.110 -9 F HE2 7.110 -9 F HZ 7.440 -9 F C 177.410 -9 F CA 61.150 -9 F CB 39.350 -9 F N 120.820 -10 Q H 8.660 -10 Q HA 3.540 -10 Q HB2 1.630 -10 Q HB3 1.780 -10 Q HG2 2.480 -10 Q HG3 2.620 -10 Q HE21 6.650 -10 Q HE22 7.400 -10 Q C 178.510 -10 Q CA 59.250 -10 Q CB 28.450 -10 Q CG 35.550 -10 Q N 119.320 -10 Q NE2 108.600 -11 V H 8.670 -11 V HA 3.440 -11 V HB 2.160 -11 V HG1 1.000 -11 V HG2 1.100 -11 V C 177.510 -11 V CA 68.050 -11 V CB 31.250 -11 V CG1 23.150 -11 V CG2 24.350 -11 V N 118.620 -12 D H 8.590 -12 D HA 4.570 -12 D HB2 2.850 -12 D HB3 2.650 -12 D C 179.810 -12 D CA 58.050 -12 D CB 40.650 -12 D N 119.520 -13 C H 8.680 -13 C HA 4.090 -13 C HB2 2.860 -13 C HB3 2.730 -13 C C 177.910 -13 C CA 64.750 -13 C CB 26.450 -13 C N 119.120 -14 F H 8.400 -14 F HA 4.640 -14 F HB2 2.850 -14 F HB3 3.700 -14 F HD1 6.850 -14 F HD2 6.850 -14 F HE1 7.220 -14 F HE2 7.220 -14 F HZ 7.040 -14 F C 177.110 -14 F CA 62.050 -14 F CB 38.750 -14 F N 120.620 -15 L H 9.370 -15 L HA 3.760 -15 L HB2 2.080 -15 L HB3 2.180 -15 L HG 1.440 -15 L HD1 0.900 -15 L HD2 1.010 -15 L C 178.510 -15 L CA 57.750 -15 L CB 39.250 -15 L CG 24.450 -15 L CD1 20.550 -15 L CD2 20.350 -15 L N 117.420 -16 W H 8.360 -16 W HA 3.680 -16 W HB2 3.480 -16 W HB3 3.160 -16 W HD1 6.930 -16 W HE1 10.520 -16 W HE3 7.460 -16 W HZ2 7.150 -16 W HZ3 7.170 -16 W HH2 6.760 -16 W C 176.910 -16 W CA 63.550 -16 W CB 28.750 -16 W N 120.220 -16 W NE1 128.600 -17 H H 7.800 -17 H HA 4.160 -17 H HB2 3.440 -17 H HB3 3.640 -17 H HD2 7.340 -17 H HE1 8.410 -17 H C 177.010 -17 H CA 59.650 -17 H CB 27.750 -17 H N 116.920 -18 V H 7.930 -18 V HA 3.100 -18 V HB 2.030 -18 V HG1 0.430 -18 V HG2 0.840 -18 V C 177.410 -18 V CA 66.850 -18 V CB 31.150 -18 V CG1 23.150 -18 V CG2 23.150 -18 V N 118.220 -19 R H 7.830 -19 R HA 3.670 -19 R HB2 2.820 -19 R HB3 2.990 -19 R HG2 1.730 -19 R HG3 1.730 -19 R HD2 1.430 -19 R HD3 1.430 -19 R HE 5.880 -19 R C 177.510 -19 R CA 59.950 -19 R CB 30.450 -19 R CG 27.050 -19 R CD 39.250 -19 R N 118.020 -19 R NE 82.200 -20 K H 8.240 -20 K HA 3.430 -20 K HB2 1.600 -20 K HB3 1.600 -20 K HG2 0.580 -20 K HG3 0.580 -20 K HD2 1.260 -20 K HD3 1.260 -20 K HE2 3.040 -20 K HE3 3.040 -20 K C 177.910 -20 K CA 58.550 -20 K CB 30.650 -20 K CG 30.250 -20 K CD 23.550 -20 K CE 41.450 -20 K N 121.420 -21 Q H 7.550 -21 Q HA 4.000 -21 Q HB2 2.210 -21 Q HB3 2.210 -21 Q HG2 2.100 -21 Q HG3 2.410 -21 Q HE21 6.800 -21 Q HE22 7.390 -21 Q C 178.210 -21 Q CA 58.250 -21 Q CB 28.950 -21 Q CG 36.150 -21 Q N 117.620 -21 Q NE2 111.300 -22 V H 7.800 -22 V HA 3.210 -22 V HB 2.620 -22 V HG1 0.310 -22 V HG2 0.890 -22 V C 177.910 -22 V CA 66.850 -22 V CB 31.150 -22 V CG1 21.950 -22 V CG2 20.550 -22 V N 119.620 -23 V H 7.820 -23 V HA 3.760 -23 V HB 2.330 -23 V HG1 1.000 -23 V HG2 1.250 -23 V C 180.010 -23 V CA 65.650 -23 V CB 31.150 -23 V CG1 21.150 -23 V CG2 23.750 -23 V N 119.420 -24 D H 8.780 -24 D HA 4.430 -24 D HB2 2.750 -24 D HB3 2.750 -24 D C 177.710 -24 D CA 56.850 -24 D CB 39.650 -24 D N 124.020 -25 Q H 7.610 -25 Q HA 4.320 -25 Q HB2 1.800 -25 Q HB3 2.380 -25 Q HG2 2.420 -25 Q HG3 2.420 -25 Q HE21 6.900 -25 Q HE22 6.850 -25 Q C 175.110 -25 Q CA 55.350 -25 Q CB 27.750 -25 Q CG 35.650 -25 Q N 116.820 -25 Q NE2 111.400 -26 E H 8.130 -26 E HA 4.120 -26 E HB2 2.190 -26 E HB3 2.270 -26 E HG2 2.100 -26 E HG3 2.100 -26 E C 176.510 -26 E CA 57.050 -26 E CB 25.550 -26 E CG 32.350 -26 E N 111.920 -27 L H 7.420 -27 L HA 4.370 -27 L HB2 1.150 -27 L HB3 1.500 -27 L HG 1.000 -27 L HD1 0.750 -27 L HD2 0.750 -27 L C 176.710 -27 L CA 53.750 -27 L CB 44.450 -27 L CG 23.150 -27 L CD1 22.450 -27 L CD2 22.450 -27 L N 115.220 -28 G H 7.970 -28 G HA2 4.160 -28 G HA3 2.870 -28 G C 174.710 -28 G CA 43.250 -28 G N 104.220 -29 D H 7.900 -29 D HA 4.700 -29 D HB2 2.170 -29 D HB3 3.140 -29 D C 176.110 -29 D CA 51.350 -29 D CB 41.250 -29 D N 123.620 -30 A H 8.590 -30 A HA 4.380 -30 A HB 1.530 -30 A CA 56.850 -30 A CB 15.550 -30 A N 119.520 -31 P HA 4.430 -31 P HB2 2.300 -31 P HB3 2.030 -31 P HG2 1.870 -31 P HG3 1.800 -31 P HD2 3.660 -31 P HD3 3.750 -31 P C 177.910 -31 P CA 65.850 -31 P CB 30.650 -31 P CG 29.550 -31 P CD 49.750 -32 F H 8.080 -32 F HA 3.930 -32 F HB2 3.660 -32 F HB3 3.360 -32 F HD1 7.040 -32 F HD2 7.040 -32 F HE1 7.550 -32 F HE2 7.550 -32 F HZ 6.880 -32 F C 179.010 -32 F CA 61.850 -32 F CB 39.750 -32 F N 119.720 -33 L H 8.420 -33 L HA 4.070 -33 L HB2 1.770 -33 L HB3 2.040 -33 L HG 1.600 -33 L HD1 1.000 -33 L HD2 1.250 -33 L C 178.110 -33 L CA 58.050 -33 L CB 41.550 -33 L CG 27.050 -33 L CD1 24.850 -33 L CD2 24.050 -33 L N 122.420 -34 D H 8.460 -34 D HA 4.420 -34 D HB2 2.790 -34 D HB3 2.790 -34 D C 178.710 -34 D CA 57.750 -34 D CB 41.250 -34 D N 120.220 -35 R H 8.440 -35 R HA 3.870 -35 R HB2 1.880 -35 R HB3 1.880 -35 R HG2 1.400 -35 R HG3 1.400 -35 R HD2 2.980 -35 R HD3 3.360 -35 R HE 8.160 -35 R C 178.310 -35 R CA 59.850 -35 R CB 30.650 -35 R CG 24.350 -35 R CD 41.950 -35 R N 117.620 -35 R NE 84.000 -36 L H 7.710 -36 L HA 3.870 -36 L HB2 2.280 -36 L HB3 2.280 -36 L HG 0.600 -36 L HD1 -0.320 -36 L HD2 1.430 -36 L C 179.910 -36 L CA 58.750 -36 L CB 42.450 -36 L CG 25.850 -36 L CD1 23.650 -36 L CD2 24.350 -36 L N 120.720 -37 R H 8.520 -37 R HA 4.270 -37 R HB2 1.980 -37 R HB3 2.080 -37 R HG2 1.760 -37 R HG3 1.760 -37 R HD2 3.380 -37 R HD3 3.050 -37 R HE 7.380 -37 R C 179.210 -37 R CA 59.450 -37 R CB 30.150 -37 R CG 33.050 -37 R CD 43.650 -37 R N 120.420 -37 R NE 84.800 -38 R H 8.520 -38 R HA 4.070 -38 R HB2 1.910 -38 R HB3 1.800 -38 R HG2 1.600 -38 R HG3 1.380 -38 R HD2 3.280 -38 R HD3 2.950 -38 R HE 7.490 -38 R C 179.310 -38 R CA 59.450 -38 R CB 30.150 -38 R CG 26.750 -38 R CD 43.150 -38 R N 120.720 -38 R NE 85.900 -39 D H 8.770 -39 D HA 4.630 -39 D HB2 2.980 -39 D HB3 2.980 -39 D C 177.510 -39 D CA 56.150 -39 D CB 40.050 -39 D N 119.420 -40 Q H 8.270 -40 Q HA 3.150 -40 Q HB2 2.310 -40 Q HB3 2.400 -40 Q HG2 1.750 -40 Q HG3 1.960 -40 Q HE21 6.890 -40 Q HE22 7.190 -40 Q C 177.710 -40 Q CA 59.250 -40 Q CB 28.350 -40 Q CG 33.050 -40 Q N 121.420 -40 Q NE2 111.800 -41 K H 7.110 -41 K HA 4.010 -41 K HB2 1.990 -41 K HB3 1.730 -41 K HG2 1.450 -41 K HG3 1.620 -41 K HD2 1.670 -41 K HD3 1.670 -41 K HE2 2.950 -41 K HE3 2.950 -41 K C 179.210 -41 K CA 59.250 -41 K CB 32.250 -41 K CG 25.650 -41 K CD 33.850 -41 K CE 41.950 -41 K N 116.620 -42 S H 7.870 -42 S HA 4.350 -42 S HB2 4.030 -42 S HB3 4.030 -42 S C 177.910 -42 S CA 60.650 -42 S CB 62.750 -42 S N 115.020 -43 L H 8.880 -43 L HA 4.170 -43 L HB2 1.230 -43 L HB3 1.750 -43 L HG 1.600 -43 L HD1 0.850 -43 L HD2 0.560 -43 L C 178.810 -43 L CA 58.250 -43 L CB 41.650 -43 L CG 27.150 -43 L CD1 22.850 -43 L CD2 24.550 -43 L N 122.820 -44 R H 7.830 -44 R HA 4.090 -44 R HB2 1.790 -44 R HB3 1.920 -44 R HG2 1.580 -44 R HG3 1.580 -44 R HD2 3.260 -44 R HD3 2.920 -44 R HE 7.290 -44 R C 179.410 -44 R CA 59.450 -44 R CB 29.750 -44 R CG 27.150 -44 R CD 43.150 -44 R N 118.320 -44 R NE 84.600 -45 G H 7.840 -45 G HA2 3.980 -45 G HA3 3.980 -45 G C 176.910 -45 G CA 46.850 -45 G N 106.420 -46 R H 8.470 -46 R HA 3.990 -46 R HB2 1.900 -46 R HB3 1.900 -46 R HG2 1.500 -46 R HG3 1.590 -46 R HD2 3.410 -46 R HD3 3.040 -46 R HE 7.660 -46 R C 178.210 -46 R CA 58.950 -46 R CB 31.950 -46 R CG 27.250 -46 R CD 43.650 -46 R N 122.920 -46 R NE 83.000 -47 G H 8.940 -47 G HA2 3.720 -47 G HA3 3.060 -47 G C 176.410 -47 G CA 47.850 -47 G N 106.520 -48 S H 7.840 -48 S HA 4.270 -48 S HB2 4.040 -48 S HB3 4.040 -48 S C 177.510 -48 S CA 61.050 -48 S CB 62.750 -48 S N 115.420 -49 T H 7.950 -49 T HA 3.940 -49 T HB 4.170 -49 T HG2 1.190 -49 T C 176.510 -49 T CA 65.850 -49 T CB 68.850 -49 T CG2 21.350 -49 T N 117.720 -50 L H 7.900 -50 L HA 4.120 -50 L HB2 0.890 -50 L HB3 1.260 -50 L HG 1.550 -50 L HD1 0.290 -50 L HD2 0.720 -50 L C 177.110 -50 L CA 55.150 -50 L CB 42.950 -50 L CG 26.450 -50 L CD1 21.950 -50 L CD2 22.350 -50 L N 117.820 -51 G H 7.790 -51 G HA2 3.900 -51 G HA3 3.900 -51 G C 175.410 -51 G CA 45.850 -51 G N 108.320 -52 L H 7.770 -52 L HA 4.690 -52 L HB2 1.260 -52 L HB3 1.550 -52 L HG 1.380 -52 L HD1 0.890 -52 L HD2 0.890 -52 L C 175.710 -52 L CA 52.750 -52 L CB 40.750 -52 L CG 27.250 -52 L CD1 22.150 -52 L CD2 22.150 -52 L N 117.920 -53 N H 8.400 -53 N HA 4.750 -53 N HB2 2.730 -53 N HB3 2.930 -53 N HD21 7.270 -53 N HD22 7.910 -53 N C 176.710 -53 N CA 52.750 -53 N CB 40.750 -53 N N 120.720 -53 N ND2 114.900 -54 I H 9.100 -54 I HA 3.840 -54 I HB 1.780 -54 I HG12 1.310 -54 I HG13 1.310 -54 I HG2 0.770 -54 I HD1 0.880 -54 I C 178.410 -54 I CA 65.150 -54 I CB 38.450 -54 I CG1 22.550 -54 I CG2 22.450 -54 I CD1 12.950 -54 I N 127.220 -55 E H 8.760 -55 E HA 3.990 -55 E HB2 2.060 -55 E HB3 2.210 -55 E HG2 2.250 -55 E HG3 2.290 -55 E C 178.710 -55 E CA 60.650 -55 E CB 28.350 -55 E CG 36.250 -55 E N 125.220 -56 A H 8.420 -56 A HA 4.210 -56 A HB 1.550 -56 A C 180.010 -56 A CA 54.750 -56 A CB 18.150 -56 A N 122.020 -57 A H 8.360 -57 A HA 4.330 -57 A HB 1.580 -57 A C 179.010 -57 A CA 54.950 -57 A CB 19.750 -57 A N 120.420 -58 T H 8.460 -58 T HA 3.690 -58 T HB 4.430 -58 T HG2 1.200 -58 T C 175.910 -58 T CA 67.450 -58 T CB 68.750 -58 T CG2 20.550 -58 T N 114.720 -59 H H 7.350 -59 H HA 4.350 -59 H HB2 3.320 -59 H HB3 3.370 -59 H HD2 7.250 -59 H HE1 8.440 -59 H C 177.210 -59 H CA 58.450 -59 H CB 28.350 -59 H N 117.620 -60 V H 7.470 -60 V HA 3.730 -60 V HB 1.760 -60 V HG1 0.870 -60 V HG2 1.050 -60 V C 178.310 -60 V CA 65.850 -60 V CB 31.950 -60 V CG1 21.450 -60 V CG2 21.450 -60 V N 118.920 -61 G H 8.730 -61 G HA2 3.940 -61 G HA3 3.350 -61 G C 175.110 -61 G CA 46.650 -61 G N 107.220 -62 K H 7.770 -62 K HA 1.760 -62 K HB2 1.500 -62 K HB3 1.190 -62 K HG2 0.850 -62 K HG3 1.070 -62 K HD2 0.700 -62 K HD3 0.700 -62 K HE2 2.910 -62 K HE3 2.910 -62 K C 177.310 -62 K CA 59.250 -62 K CB 32.550 -62 K CG 27.350 -62 K CD 28.850 -62 K CE 41.250 -62 K N 121.020 -63 Q H 6.840 -63 Q HA 3.920 -63 Q HB2 2.050 -63 Q HB3 2.280 -63 Q HG2 2.280 -63 Q HG3 2.390 -63 Q HE21 6.810 -63 Q HE22 7.250 -63 Q C 178.910 -63 Q CA 58.250 -63 Q CB 28.150 -63 Q CG 36.150 -63 Q N 115.820 -63 Q NE2 111.100 -64 I H 8.000 -64 I HA 3.510 -64 I HB 1.710 -64 I HG12 1.060 -64 I HG13 1.540 -64 I HG2 0.880 -64 I HD1 0.670 -64 I C 178.210 -64 I CA 64.950 -64 I CB 38.950 -64 I CG1 21.550 -64 I CG2 21.450 -64 I CD1 16.050 -64 I N 119.320 -65 V H 8.350 -65 V HA 3.440 -65 V HB 2.060 -65 V HG1 0.810 -65 V HG2 1.030 -65 V C 177.410 -65 V CA 66.850 -65 V CB 31.150 -65 V CG1 22.850 -65 V CG2 23.550 -65 V N 117.720 -66 E H 8.910 -66 E HA 3.870 -66 E HB2 1.860 -66 E HB3 2.070 -66 E HG2 2.130 -66 E HG3 2.440 -66 E C 178.510 -66 E CA 60.150 -66 E CB 28.650 -66 E CG 36.550 -66 E N 118.220 -67 K H 7.390 -67 K HA 4.010 -67 K HB2 1.870 -67 K HB3 2.000 -67 K HG2 1.350 -67 K HG3 1.450 -67 K HD2 1.670 -67 K HD3 1.670 -67 K HE2 2.980 -67 K HE3 2.980 -67 K C 178.310 -67 K CA 59.650 -67 K CB 32.250 -67 K CG 24.550 -67 K CD 29.250 -67 K CE 39.250 -67 K N 118.720 -68 I H 7.420 -68 I HA 3.770 -68 I HB 2.000 -68 I HG12 1.050 -68 I HG13 1.050 -68 I HG2 0.810 -68 I HD1 0.620 -68 I C 178.910 -68 I CA 64.250 -68 I CB 38.150 -68 I CG1 22.750 -68 I CG2 16.850 -68 I CD1 13.850 -68 I N 119.320 -69 L H 8.450 -69 L HA 4.210 -69 L HB2 1.700 -69 L HB3 1.870 -69 L HG 1.010 -69 L HD1 0.560 -69 L HD2 0.810 -69 L C 179.010 -69 L CA 57.050 -69 L CB 41.050 -69 L CG 22.750 -69 L CD1 16.450 -69 L CD2 16.050 -69 L N 118.220 -70 K H 7.920 -70 K HA 4.160 -70 K HB2 1.950 -70 K HB3 1.950 -70 K HG2 1.510 -70 K HG3 1.590 -70 K HD2 1.630 -70 K HD3 1.630 -70 K HE2 2.970 -70 K HE3 2.970 -70 K C 178.010 -70 K CA 58.050 -70 K CB 32.650 -70 K CG 25.050 -70 K CD 24.650 -70 K CE 41.550 -70 K N 118.720 -71 E H 7.750 -71 E HA 4.260 -71 E HB2 2.070 -71 E HB3 2.140 -71 E HG2 2.280 -71 E HG3 2.480 -71 E C 176.910 -71 E CA 56.650 -71 E CB 29.250 -71 E CG 35.350 -71 E N 117.220 -72 E H 7.740 -72 E HA 4.490 -72 E HB2 2.140 -72 E HB3 2.140 -72 E HG2 2.410 -72 E HG3 2.410 -72 E C 176.110 -72 E CA 55.950 -72 E CB 30.150 -72 E CG 35.450 -72 E N 118.520 -73 S H 7.900 -73 S HA 4.320 -73 S HB2 3.830 -73 S HB3 3.900 -73 S CA 59.950 -73 S CB 64.750 -73 S N 121.820 - -S2 -1 0.748729324713 M -2 0.761853137516 D -3 0.792189087819 S -4 0.833569701835 N -5 0.871498471795 T -6 0.895622989528 V -7 0.900978460022 S -8 0.902316806806 S -9 0.902524680583 F -10 0.913724355964 Q -11 0.923023664586 V -12 0.927097661726 D -13 0.920646526109 C -14 0.912384046339 F -15 0.913197313569 L -16 0.919359142158 W -17 0.924238754681 H -18 0.920386215997 V -19 0.911449815432 R -20 0.905736771936 K -21 0.905858862931 Q -22 0.910355569131 V -23 0.9009449079 V -24 0.876663471924 D -25 0.842738635908 Q -26 0.837869197881 E -27 0.843496147924 L -28 0.868257985811 G -29 0.867447454829 D -30 0.879550684669 A -31 0.872825346593 P -32 0.885410686966 F -33 0.881548939136 L -34 0.895350229759 D -35 0.890918118021 R -36 0.890499259621 L -37 0.877760650215 R -38 0.880846660758 R -39 0.886942118787 D -40 0.898625220409 Q -41 0.891974858447 K -42 0.879694728799 S -43 0.861919543869 L -44 0.853336283319 R -45 0.851609210442 G -46 0.86064822276 R -47 0.875266714326 G -48 0.873904882542 S -49 0.847079594564 T -50 0.80952990823 L -51 0.778397857062 G -52 0.794853960024 L -53 0.826116458504 N -54 0.874230971412 I -55 0.876226868956 E -56 0.873786168287 A -57 0.873233531569 A -58 0.8904808011 T -59 0.894180015498 H -60 0.895987199688 V -61 0.894597886826 G -62 0.911901880495 K -63 0.916957505051 Q -64 0.920263329733 I -65 0.913799894765 V -66 0.910690084709 E -67 0.896332639472 K -68 0.87469207089 I -69 0.833103446645 L -70 0.765027430482 K -71 0.704253365887 E -72 0.660948652242 E -73 0.650614734289 S - -pH -6.00 diff --git a/train_model/shifts/R089_bmr4076.tab b/train_model/shifts/R089_bmr4076.tab deleted file mode 100644 index 4e034a6..0000000 --- a/train_model/shifts/R089_bmr4076.tab +++ /dev/null @@ -1,2198 +0,0 @@ -DATA SEQUENCE KQNVSSLDEKNSVSVDLPGEMKVLVSKEKNKDGKYDLIATVDKLELKGTSDKNNGSGVLEGVKADKSKVKLTISDDLGQTTLEVFKEDGKTLVSKKVTSKDKSSTEEKFNEKGEVSEKIITRADGTRLEYTGIKSDGSGKAKEVLKGYVLEGTLTAEKTTLVVKEGTVTLSKNISKSGEVSVELNDTDSSAATKKTAAWNSGTSTLTITVNSKKTKDLVFTKENTITVQQYDSNGTKLEGSAVEITKLDEIKNALK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -18 K CA 56.450 -18 K HA 4.330 -18 K CB 33.050 -18 K HB2 1.790 -18 K HB3 1.790 -18 K CG 24.450 -18 K CD 28.850 -18 K CE 41.850 -18 K C 176.060 -19 Q N 121.890 -19 Q H 8.400 -19 Q CA 55.650 -19 Q HA 4.350 -19 Q CB 29.650 -19 Q HB2 2.040 -19 Q HB3 2.040 -19 Q CG 33.650 -19 Q C 175.390 -20 N N 120.590 -20 N H 8.470 -20 N CA 53.250 -20 N HA 4.720 -20 N CB 38.850 -20 N HB2 2.790 -20 N HB3 2.790 -20 N C 174.880 -21 V N 119.990 -21 V H 8.030 -21 V CA 61.950 -21 V HA 4.200 -21 V CB 32.950 -21 V HB 2.120 -21 V CG1 21.050 -21 V CG2 20.050 -21 V C 175.870 -22 S N 119.490 -22 S H 8.330 -22 S CA 58.150 -22 S HA 4.500 -22 S CB 63.850 -22 S HB2 3.850 -22 S HB3 3.850 -22 S C 174.380 -23 S N 118.090 -23 S H 8.260 -23 S CA 58.350 -23 S HA 4.430 -23 S CB 63.650 -23 S HB2 3.840 -23 S HB3 3.840 -23 S C 174.160 -24 L N 123.090 -24 L H 7.900 -24 L CA 54.750 -24 L HA 4.640 -24 L CB 42.350 -24 L HB2 1.540 -24 L HB3 1.540 -24 L CG 26.850 -24 L CD1 23.350 -24 L CD2 25.350 -24 L C 176.160 -25 D N 122.190 -25 D H 8.700 -25 D CA 53.450 -25 D HA 4.540 -25 D CB 41.650 -25 D HB2 2.680 -25 D HB3 2.800 -25 D C 176.740 -26 E N 119.990 -26 E H 8.620 -26 E CA 57.950 -26 E HA 4.210 -26 E CB 29.250 -26 E HB2 2.050 -26 E HB3 2.050 -26 E CG 36.150 -26 E HG2 2.270 -26 E HG3 2.270 -26 E C 177.070 -27 K N 118.690 -27 K H 8.340 -27 K CA 57.250 -27 K HA 4.330 -27 K CB 32.450 -27 K HB2 1.880 -27 K HB3 1.880 -27 K CG 24.850 -27 K CD 28.750 -27 K C 177.560 -28 N N 117.390 -28 N H 8.060 -28 N CA 52.550 -28 N HA 4.940 -28 N CB 39.150 -28 N HB2 2.880 -28 N HB3 3.050 -28 N C 174.970 -29 S N 114.190 -29 S H 7.750 -29 S CA 57.850 -29 S HA 5.210 -29 S CB 67.150 -29 S HB2 3.570 -29 S HB3 3.730 -29 S C 172.100 -30 V N 119.790 -30 V H 9.030 -30 V CA 60.950 -30 V HA 4.330 -30 V CB 34.350 -30 V HB 1.980 -30 V CG1 20.550 -30 V CG2 20.550 -30 V C 174.450 -31 S N 118.990 -31 S H 8.220 -31 S CA 57.150 -31 S HA 5.140 -31 S CB 64.150 -31 S HB2 3.630 -31 S HB3 3.630 -31 S C 174.380 -32 V N 129.290 -32 V H 9.290 -32 V CA 61.950 -32 V HA 4.150 -32 V CB 34.250 -32 V HB 2.000 -32 V CG1 20.350 -32 V CG2 20.350 -32 V C 174.900 -33 D N 126.390 -33 D H 8.200 -33 D CA 55.150 -33 D HA 4.760 -33 D CB 41.650 -33 D HB2 2.510 -33 D HB3 2.660 -34 L H 8.310 -34 L CA 51.650 -34 L CB 43.950 -34 L CG 33.650 -34 L CD1 24.750 -34 L CD2 24.750 -35 P CA 63.350 -35 P HA 4.360 -35 P HB2 1.550 -35 P HB3 1.880 -35 P CG 27.750 -35 P CD 50.350 -35 P C 176.060 -36 G N 110.290 -36 G H 8.720 -36 G CA 45.550 -36 G HA2 3.940 -36 G HA3 3.700 -36 G C 174.300 -37 E N 114.690 -37 E H 8.320 -37 E CA 56.950 -37 E HA 4.040 -37 E CB 26.550 -37 E HB2 2.190 -37 E HB3 2.190 -37 E CG 36.550 -37 E C 175.260 -38 M N 116.590 -38 M H 6.790 -38 M CA 54.250 -38 M HA 4.760 -38 M CB 36.250 -38 M HB2 1.820 -38 M HB3 1.820 -38 M CG 32.150 -38 M C 174.150 -39 K N 121.090 -39 K H 8.100 -39 K CA 58.850 -39 K HA 5.230 -39 K CB 36.050 -39 K HB2 3.570 -39 K HB3 1.620 -39 K CG 24.550 -39 K CD 29.150 -39 K CE 41.950 -39 K C 174.800 -40 V N 121.890 -40 V H 8.730 -40 V CA 58.850 -40 V HA 4.870 -40 V CB 35.650 -40 V HB 1.750 -40 V CG1 22.450 -40 V CG2 20.150 -40 V C 171.910 -41 L N 127.490 -41 L H 9.120 -41 L CA 53.450 -41 L HA 5.170 -41 L CB 42.650 -41 L HB2 1.290 -41 L HB3 1.770 -41 L CG 27.750 -41 L CD1 24.150 -41 L CD2 24.150 -41 L C 175.770 -42 V N 122.190 -42 V H 8.870 -42 V CA 59.250 -42 V HA 4.920 -42 V CB 34.150 -42 V HB 1.780 -42 V CG1 19.350 -42 V CG2 20.750 -42 V C 176.330 -43 S N 123.390 -43 S H 9.060 -43 S CA 59.650 -43 S CB 63.950 -43 S C 173.840 -44 K N 120.290 -44 K H 8.160 -44 K CA 58.750 -44 K HA 4.170 -44 K CB 33.450 -44 K HB2 1.670 -44 K HB3 1.930 -44 K CG 26.750 -44 K CD 29.450 -44 K CE 42.650 -44 K C 177.280 -45 E N 115.290 -45 E H 8.090 -45 E CA 53.550 -45 E HA 4.750 -45 E CB 32.450 -45 E HB2 1.830 -45 E HB3 2.130 -45 E CG 35.750 -45 E HG2 2.540 -45 E HG3 2.540 -45 E C 176.540 -46 K N 122.990 -46 K H 8.470 -46 K CA 56.250 -46 K HA 3.530 -46 K CB 34.050 -46 K HB2 1.240 -46 K HB3 1.420 -46 K CG 25.450 -46 K CD 29.550 -46 K CE 41.850 -46 K C 176.600 -47 N N 119.990 -47 N H 9.160 -47 N CA 50.950 -47 N HA 4.590 -47 N CB 38.750 -47 N HB2 3.190 -47 N HB3 3.190 -47 N C 177.960 -48 K N 117.890 -48 K H 8.310 -48 K CA 58.650 -48 K HA 4.080 -48 K CB 31.550 -48 K HB2 1.850 -48 K HB3 1.850 -48 K CG 23.850 -48 K CD 28.750 -48 K CE 42.150 -48 K C 176.830 -49 D N 118.390 -49 D H 7.940 -49 D CA 54.350 -49 D HA 4.780 -49 D HB2 2.540 -49 D HB3 2.840 -49 D C 176.220 -50 G N 107.790 -50 G H 8.220 -50 G CA 45.650 -50 G HA2 4.160 -50 G HA3 3.540 -50 G C 173.180 -51 K N 118.390 -51 K H 7.330 -51 K CA 53.650 -51 K HA 4.540 -51 K CB 35.850 -51 K HB2 1.550 -51 K HB3 1.850 -51 K CG 25.050 -51 K CD 28.750 -51 K CE 42.250 -51 K C 173.770 -52 Y N 118.690 -52 Y H 9.130 -52 Y CA 59.150 -52 Y HA 4.280 -52 Y CB 38.450 -52 Y HB2 2.760 -52 Y HB3 2.880 -52 Y C 175.660 -53 D N 122.190 -53 D H 8.480 -53 D CA 54.950 -53 D HA 5.050 -53 D CB 43.750 -53 D HB2 2.510 -53 D HB3 2.800 -53 D C 174.500 -54 L N 120.290 -54 L H 8.400 -54 L CA 53.550 -54 L HA 5.630 -54 L CB 46.150 -54 L HB2 2.510 -54 L HB3 1.200 -54 L CG 28.050 -54 L CD1 25.350 -54 L CD2 25.350 -54 L C 177.220 -55 I N 120.890 -55 I H 8.680 -55 I CA 59.950 -55 I HA 5.140 -55 I CB 42.450 -55 I HB 1.750 -55 I CG1 27.750 -55 I CD1 17.450 -55 I C 173.630 -56 A N 126.290 -56 A H 8.570 -56 A CA 51.050 -56 A HA 4.890 -56 A CB 23.450 -56 A HB 1.240 -56 A C 175.460 -57 T N 116.890 -57 T H 8.780 -57 T CA 61.350 -57 T HA 5.220 -57 T CB 69.650 -57 T HB 3.890 -57 T CG2 20.650 -57 T C 174.370 -58 V N 126.690 -58 V H 8.640 -58 V CA 61.050 -58 V HA 4.220 -58 V CB 34.350 -58 V HB 1.830 -58 V CG1 20.650 -58 V CG2 20.650 -58 V C 175.210 -59 D N 128.790 -59 D H 9.150 -59 D CA 55.850 -59 D HA 4.170 -59 D CB 39.350 -59 D HB2 2.540 -59 D HB3 2.960 -59 D C 174.990 -60 K N 110.690 -60 K H 8.260 -60 K CA 57.750 -60 K HA 3.730 -60 K CB 30.550 -60 K HB2 2.050 -60 K HB3 2.050 -60 K CG 25.250 -60 K CD 28.750 -60 K CE 42.250 -60 K C 174.890 -61 L N 123.990 -61 L H 8.090 -61 L CA 53.950 -61 L HA 4.530 -61 L CB 44.050 -61 L HB2 1.490 -61 L HB3 1.880 -61 L CG 26.050 -61 L CD1 24.150 -61 L CD2 24.150 -61 L C 174.800 -62 E N 125.590 -62 E H 8.350 -62 E CA 56.050 -62 E HA 4.660 -62 E CB 30.750 -62 E HB2 1.970 -62 E HB3 1.970 -62 E CG 37.250 -62 E HG2 2.150 -62 E HG3 2.150 -62 E C 175.010 -63 L N 127.490 -63 L H 9.340 -63 L CA 53.450 -63 L HA 4.650 -63 L CB 44.250 -63 L HB2 1.160 -63 L HB3 1.620 -63 L CG 27.150 -63 L CD1 23.550 -63 L CD2 23.550 -63 L C 175.310 -64 K N 118.190 -64 K H 8.400 -64 K CA 54.950 -64 K HA 5.570 -64 K HB2 1.930 -64 K HB3 2.010 -64 K CG 25.050 -64 K CD 29.250 -64 K CE 42.250 -64 K C 176.840 -65 G N 111.290 -65 G H 8.920 -65 G CA 45.450 -65 G HA2 4.760 -65 G HA3 4.760 -65 G C 172.090 -66 T N 110.990 -66 T H 8.490 -66 T CA 59.650 -66 T HA 5.770 -66 T CB 72.950 -66 T HB 4.050 -66 T C 173.950 -67 S N 112.590 -67 S H 8.940 -67 S CA 56.450 -67 S HA 4.980 -67 S CB 65.250 -67 S HB2 4.230 -67 S HB3 4.230 -67 S C 173.550 -68 D N 124.290 -68 D H 8.860 -68 D CA 55.550 -68 D HA 4.890 -68 D CB 40.950 -68 D HB2 2.800 -68 D HB3 2.800 -68 D C 176.040 -69 K N 119.290 -69 K H 8.660 -69 K CA 54.950 -69 K HA 4.650 -69 K CB 35.250 -69 K HB2 1.690 -69 K HB3 1.860 -69 K CG 24.650 -69 K CD 28.650 -69 K CE 41.950 -69 K C 175.970 -70 N N 116.290 -70 N H 7.770 -70 N CA 50.750 -70 N HA 4.120 -70 N CB 36.250 -70 N HB2 2.500 -70 N HB3 2.500 -70 N C 174.400 -71 N N 114.990 -71 N H 7.570 -71 N CA 52.750 -71 N HA 4.480 -71 N HB2 2.830 -71 N HB3 3.130 -71 N C 173.770 -72 G N 109.390 -72 G H 9.060 -72 G CA 44.350 -72 G HA2 4.220 -72 G HA3 2.980 -72 G C 170.000 -73 S N 109.390 -73 S H 7.040 -73 S CA 57.250 -73 S HA 3.970 -73 S HB2 3.780 -73 S HB3 3.780 -73 S C 174.100 -74 G N 105.990 -74 G H 7.680 -74 G CA 44.050 -74 G HA2 4.490 -74 G HA3 3.940 -74 G C 170.750 -75 V N 118.990 -75 V H 8.100 -75 V CA 61.150 -75 V HA 5.150 -75 V CB 34.450 -75 V HB 1.980 -75 V CG1 21.250 -75 V CG2 21.250 -75 V C 175.160 -76 L N 126.690 -76 L H 9.520 -76 L CA 54.750 -76 L HA 4.880 -76 L CB 46.350 -76 L HB2 1.490 -76 L HB3 1.490 -76 L CG 29.250 -76 L CD1 26.150 -76 L CD2 26.150 -76 L C 175.150 -77 E N 117.890 -77 E H 8.670 -77 E CA 54.850 -77 E HA 5.750 -77 E HB2 2.080 -77 E HB3 2.260 -77 E CG 37.250 -77 E C 176.390 -78 G N 109.690 -78 G H 8.850 -78 G CA 45.150 -78 G HA2 4.640 -78 G HA3 3.890 -78 G C 170.980 -79 V N 120.290 -79 V H 8.560 -79 V CA 60.950 -79 V HA 5.000 -79 V CB 34.850 -79 V HB 1.970 -79 V CG1 20.650 -79 V CG2 20.650 -79 V C 175.400 -80 K N 124.290 -80 K H 8.720 -80 K CA 56.250 -80 K HA 4.410 -80 K CB 34.550 -80 K CG 26.250 -80 K CD 29.150 -80 K CE 41.350 -80 K C 178.700 -81 A N 124.590 -81 A H 8.750 -81 A CA 54.950 -81 A HA 4.160 -81 A CB 17.950 -81 A HB 1.490 -81 A C 177.960 -82 D N 114.690 -82 D H 7.470 -82 D CA 53.150 -82 D HA 4.500 -82 D CB 39.450 -82 D HB2 2.550 -82 D HB3 3.120 -82 D C 176.370 -83 K N 110.990 -83 K H 7.990 -83 K CA 59.050 -83 K HA 3.670 -83 K CB 29.450 -83 K HB2 2.020 -83 K HB3 2.440 -83 K CD 25.350 -83 K CE 42.250 -83 K C 175.590 -84 S N 115.490 -84 S H 8.140 -84 S CA 60.650 -84 S HA 4.220 -84 S CB 62.950 -84 S HB2 4.030 -84 S HB3 4.030 -84 S C 172.720 -85 K N 122.990 -85 K H 7.810 -85 K CA 55.450 -85 K HA 4.950 -85 K CB 34.950 -85 K HB2 1.760 -85 K HB3 1.990 -85 K CG 25.450 -85 K CD 28.750 -85 K CE 42.250 -85 K C 174.630 -86 V N 123.190 -86 V H 8.690 -86 V CA 61.050 -86 V HA 5.100 -86 V CB 34.350 -86 V HB 1.640 -86 V CG1 21.650 -86 V CG2 21.650 -86 V C 174.410 -87 K N 128.090 -87 K H 9.480 -87 K CA 55.150 -87 K HA 5.330 -87 K CB 37.650 -87 K HB2 1.830 -87 K HB3 2.050 -87 K CG 25.450 -87 K CD 29.650 -87 K CE 42.050 -87 K C 173.990 -88 L N 131.490 -88 L H 9.570 -88 L CA 52.850 -88 L HA 5.510 -88 L CB 45.950 -88 L HB2 1.080 -88 L HB3 1.800 -88 L CG 26.350 -88 L C 173.970 -89 T N 123.190 -89 T H 9.400 -89 T CA 62.450 -89 T HA 4.960 -89 T CB 69.750 -89 T CG2 20.250 -89 T C 174.170 -90 I N 131.190 -90 I H 9.470 -90 I CA 61.050 -90 I HA 4.560 -90 I CB 40.250 -90 I HB 1.920 -90 I CG1 28.350 -90 I CD1 15.950 -90 I CG2 19.650 -90 I C 176.460 -91 S N 123.790 -91 S H 8.400 -91 S CA 59.550 -91 S HA 4.420 -91 S CB 64.150 -91 S HB2 3.890 -91 S HB3 4.060 -91 S C 174.760 -92 D N 119.990 -92 D H 8.510 -92 D CA 57.550 -92 D HA 4.380 -92 D CB 41.050 -92 D HB2 2.630 -92 D HB3 2.630 -92 D C 176.180 -93 D N 114.390 -93 D H 7.790 -93 D CA 52.150 -93 D HA 4.490 -93 D CB 40.150 -93 D HB2 2.520 -93 D HB3 2.990 -93 D C 176.830 -94 L N 116.290 -94 L H 8.330 -94 L CA 56.350 -94 L HA 3.540 -94 L HB2 1.510 -94 L HB3 2.080 -94 L CG 27.350 -94 L CD1 22.750 -94 L CD2 25.250 -94 L C 176.100 -95 G N 104.590 -95 G H 8.130 -95 G CA 46.050 -95 G HA2 3.900 -95 G HA3 3.630 -95 G C 173.610 -96 Q N 117.690 -96 Q H 7.830 -96 Q CA 54.750 -96 Q HA 5.370 -96 Q CB 33.750 -96 Q HB2 1.950 -96 Q HB3 1.950 -96 Q C 174.670 -97 T N 113.090 -97 T H 8.860 -97 T CA 58.850 -97 T HA 5.170 -97 T CB 71.050 -97 T HB 4.000 -97 T CG2 20.150 -97 T C 173.490 -98 T N 118.690 -98 T H 9.040 -98 T CA 61.950 -98 T HA 5.090 -98 T CB 70.950 -98 T HB 4.090 -98 T CG2 20.750 -98 T C 172.390 -99 L N 131.690 -99 L H 9.530 -99 L CA 53.450 -99 L HA 5.340 -99 L CB 44.650 -99 L HB2 1.310 -99 L HB3 1.950 -99 L CG 25.750 -99 L CD1 24.450 -99 L CD2 24.450 -99 L C 175.780 -100 E N 129.590 -100 E H 9.630 -100 E CA 54.950 -100 E HA 4.260 -100 E CB 35.050 -100 E HB2 1.800 -100 E HB3 1.800 -100 E CG 38.650 -100 E C 173.430 -101 V N 121.590 -101 V H 8.240 -101 V CA 61.150 -101 V HA 4.820 -101 V CB 33.250 -101 V HB 2.000 -101 V CG1 20.850 -101 V CG2 20.850 -101 V C 174.360 -102 F N 125.890 -102 F H 9.670 -102 F CA 56.250 -102 F HA 5.340 -102 F CB 43.650 -102 F HB2 2.900 -102 F HB3 3.120 -102 F C 176.740 -103 K N 116.590 -103 K H 8.370 -103 K CA 56.350 -103 K HA 4.470 -103 K CB 33.650 -103 K HB2 2.030 -103 K HB3 2.190 -103 K CG 25.950 -103 K CD 28.950 -103 K C 176.580 -104 E N 118.990 -104 E H 8.800 -104 E CA 58.550 -104 E HA 4.180 -104 E CB 29.450 -104 E HB2 2.060 -104 E HB3 2.060 -104 E CG 35.450 -104 E C 176.060 -105 D N 116.390 -105 D H 7.320 -105 D CA 54.450 -105 D HA 4.280 -105 D HB2 2.810 -105 D HB3 2.910 -105 D C 177.540 -106 G N 109.390 -106 G H 8.700 -106 G CA 45.950 -106 G HA2 3.910 -106 G HA3 3.220 -106 G C 172.150 -107 K N 117.690 -107 K H 8.480 -107 K CA 56.750 -107 K HA 4.280 -107 K CB 35.750 -107 K HB2 1.490 -107 K HB3 1.650 -107 K CG 23.850 -107 K CD 28.650 -107 K CE 41.950 -107 K C 175.740 -108 T N 122.090 -108 T H 9.650 -108 T CA 63.350 -108 T HA 4.200 -108 T CB 67.550 -108 T CG2 20.950 -108 T C 173.700 -109 L N 131.490 -109 L H 8.320 -109 L CA 56.050 -109 L HA 3.830 -109 L CB 42.850 -109 L HB2 4.660 -109 L HB3 4.830 -109 L CG 24.950 -109 L C 176.160 -110 V N 121.090 -110 V H 9.200 -110 V CA 63.850 -110 V HA 4.230 -110 V CB 33.550 -110 V HB 1.800 -110 V CG1 20.950 -110 V CG2 20.950 -110 V C 176.900 -111 S N 112.890 -111 S H 7.820 -111 S CA 57.350 -111 S HA 5.420 -111 S CB 67.350 -111 S HB2 3.820 -111 S HB3 3.990 -111 S C 174.140 -112 K N 116.590 -112 K H 8.930 -112 K CA 55.650 -112 K HA 5.250 -112 K CB 37.350 -112 K HB2 1.980 -112 K HB3 1.810 -112 K CD 29.650 -112 K CE 41.950 -112 K C 174.150 -113 K N 129.590 -113 K H 9.300 -113 K CA 55.050 -113 K HA 5.600 -113 K CB 36.250 -113 K HB2 1.740 -113 K HB3 1.930 -113 K CG 25.450 -113 K CD 29.650 -113 K CE 41.850 -113 K C 175.160 -114 V N 132.190 -114 V H 9.220 -114 V CA 61.050 -114 V HA 5.220 -114 V CB 33.950 -114 V HB 2.030 -114 V CG1 20.750 -114 V CG2 20.750 -114 V C 175.790 -115 T N 124.490 -115 T H 9.070 -115 T CA 61.950 -115 T HA 4.850 -115 T CB 69.850 -115 T HB 3.710 -115 T CG2 20.850 -115 T C 173.120 -116 S N 119.790 -116 S H 8.540 -116 S CA 57.050 -116 S HA 5.370 -116 S CB 64.650 -116 S HB2 3.960 -116 S HB3 4.060 -116 S C 176.520 -117 K N 124.290 -117 K H 8.250 -117 K CA 58.750 -117 K HA 4.050 -117 K CB 32.650 -117 K HB2 2.030 -117 K HB3 2.030 -117 K CG 24.050 -117 K CD 29.350 -117 K CE 24.050 -117 K C 175.690 -118 D N 118.990 -118 D H 7.900 -118 D CA 53.850 -118 D HA 4.440 -118 D CB 39.450 -118 D HB2 2.570 -118 D HB3 3.070 -118 D C 175.270 -119 K N 109.690 -119 K H 7.940 -119 K CA 59.350 -119 K HA 3.770 -119 K CB 29.650 -119 K HB2 2.050 -119 K HB3 2.530 -119 K CD 25.850 -119 K CE 42.250 -119 K C 176.210 -120 S N 117.190 -120 S H 8.340 -120 S CA 58.550 -120 S HA 4.390 -120 S CB 67.350 -120 S HB2 3.790 -120 S HB3 4.220 -120 S C 173.160 -121 S N 113.090 -121 S H 8.970 -121 S CA 57.350 -121 S HA 5.610 -121 S CB 67.350 -121 S HB2 3.850 -121 S HB3 3.850 -121 S C 174.140 -122 T N 116.590 -122 T H 8.930 -122 T CA 61.650 -122 T HA 5.190 -122 T CB 71.250 -122 T HB 3.980 -122 T C 172.900 -123 E N 128.290 -123 E H 9.260 -123 E CA 54.650 -123 E HA 5.380 -123 E CB 33.350 -123 E HB2 1.780 -123 E HB3 2.100 -123 E CG 36.550 -123 E C 174.400 -124 E N 125.890 -124 E H 9.230 -124 E CA 54.650 -124 E HA 4.960 -124 E CB 34.950 -124 E HB2 1.550 -124 E HB3 1.970 -124 E CG 37.550 -124 E C 174.500 -125 K N 120.790 -125 K H 8.280 -125 K CA 54.750 -125 K HA 4.850 -125 K CB 34.850 -125 K HB2 1.600 -125 K HB3 1.950 -125 K CG 24.950 -125 K CD 28.750 -125 K CE 42.150 -125 K C 174.960 -126 F N 120.590 -126 F H 7.800 -126 F CA 56.950 -126 F HA 5.140 -126 F CB 42.350 -126 F HB2 2.810 -126 F HB3 2.810 -126 F C 176.460 -127 N N 119.490 -127 N H 8.890 -127 N CA 50.650 -127 N HA 4.970 -127 N CB 38.750 -127 N HB2 2.980 -127 N HB3 3.620 -127 N C 177.690 -128 E N 118.390 -128 E H 9.210 -128 E CA 59.150 -128 E HA 4.180 -128 E CB 28.750 -128 E HB2 2.140 -128 E HB3 2.140 -128 E CG 36.150 -128 E C 176.860 -129 K N 117.690 -129 K H 7.630 -129 K CA 55.550 -129 K HA 4.450 -129 K HB2 1.750 -129 K HB3 2.040 -129 K CG 24.950 -129 K CD 28.750 -129 K C 176.830 -130 G N 107.790 -130 G H 8.260 -130 G CA 45.650 -130 G HA2 4.230 -130 G HA3 3.880 -130 G C 174.070 -131 E N 119.690 -131 E H 7.780 -131 E CA 54.050 -131 E HA 4.560 -131 E CB 30.550 -131 E HB2 1.950 -131 E HB3 1.950 -131 E CG 35.950 -131 E HG2 2.180 -131 E HG3 2.180 -131 E C 176.220 -132 V N 123.690 -132 V H 8.440 -132 V CA 63.450 -132 V HA 3.510 -132 V CB 31.550 -132 V HB 1.780 -132 V C 174.920 -133 S N 121.690 -133 S H 8.940 -133 S CA 58.250 -133 S HA 4.710 -133 S CB 65.350 -133 S HB2 3.580 -133 S HB3 3.900 -133 S C 174.210 -134 E N 120.290 -134 E H 7.410 -134 E CA 55.250 -134 E HA 4.920 -134 E CB 34.050 -134 E HB2 1.970 -134 E HB3 1.970 -134 E CG 36.750 -134 E HG2 2.150 -134 E HG3 2.150 -134 E C 173.760 -135 K N 123.490 -135 K H 9.030 -135 K CA 55.350 -135 K HA 5.370 -135 K CB 36.750 -135 K HB2 1.590 -135 K HB3 1.760 -135 K CD 29.650 -135 K CE 41.850 -135 K C 173.270 -136 I N 126.090 -136 I H 9.390 -136 I CA 60.050 -136 I HA 4.940 -136 I CB 40.450 -136 I HB 1.900 -136 I CG1 27.750 -136 I CD1 13.250 -136 I CG2 18.050 -136 I C 176.200 -137 I N 133.090 -137 I H 9.660 -137 I CA 60.750 -137 I HA 4.780 -137 I CB 40.150 -137 I HB 1.990 -137 I CG1 27.550 -137 I CD1 14.550 -137 I CG2 16.950 -137 I C 175.070 -138 T N 124.590 -138 T H 9.350 -138 T CA 62.250 -138 T HA 4.730 -138 T CB 68.950 -138 T HB 4.240 -138 T CG2 20.350 -138 T C 174.810 -139 R N 125.590 -139 R H 8.930 -139 R CA 55.950 -139 R HA 4.420 -139 R CB 30.650 -139 R C 177.980 -140 A N 123.790 -140 A H 8.880 -140 A CA 54.750 -140 A HA 3.900 -140 A CB 18.450 -140 A HB 1.430 -140 A C 177.510 -141 D N 112.590 -141 D H 7.240 -141 D CA 53.050 -141 D HA 4.470 -141 D HB2 2.550 -141 D HB3 3.090 -141 D C 177.300 -142 G N 108.490 -142 G H 8.030 -142 G CA 45.150 -142 G HA2 4.350 -142 G HA3 3.540 -142 G C 175.600 -143 T N 114.190 -143 T H 8.330 -143 T CA 62.750 -143 T HA 4.420 -143 T CB 70.450 -143 T CG2 22.150 -143 T C 173.330 -144 R N 114.990 -144 R H 8.200 -144 R CA 54.450 -144 R HA 5.760 -144 R CB 36.050 -144 R HB2 1.540 -144 R HB3 1.700 -144 R CG 27.150 -144 R CD 44.050 -144 R C 174.760 -145 L N 122.690 -145 L H 9.110 -145 L CA 53.650 -145 L HA 4.930 -145 L CB 45.150 -145 L HB2 1.130 -145 L HB3 1.430 -145 L CG 24.350 -145 L C 174.660 -146 E N 120.790 -146 E H 9.070 -146 E CA 54.450 -146 E HA 4.800 -146 E CB 31.950 -146 E HB2 1.760 -146 E HB3 1.760 -146 E CG 36.150 -146 E C 175.180 -147 Y N 125.290 -147 Y H 9.390 -147 Y CA 54.750 -147 Y HA 6.000 -147 Y CB 39.950 -147 Y C 175.670 -148 T N 113.090 -148 T H 8.760 -148 T CA 59.450 -148 T HA 5.010 -148 T HB 4.250 -148 T C 173.610 -149 G N 110.990 -149 G H 8.800 -149 G CA 47.150 -149 G HA2 3.920 -149 G HA3 3.780 -149 G C 175.180 -150 I N 117.890 -150 I H 7.770 -150 I CA 62.450 -150 I HA 4.400 -150 I CB 37.450 -150 I HB 1.940 -150 I CD1 17.150 -150 I C 177.500 -151 K N 128.290 -151 K H 8.860 -151 K CA 54.850 -151 K CB 34.950 -151 K CG 24.850 -151 K CD 28.650 -151 K C 179.540 -152 S N 117.090 -152 S H 8.620 -152 S CA 61.450 -152 S HA 4.130 -152 S CB 62.850 -152 S HB2 3.960 -152 S HB3 3.960 -152 S C 174.450 -153 D N 117.890 -153 D H 7.590 -153 D CA 53.150 -153 D HA 4.280 -153 D HB2 2.040 -153 D HB3 2.040 -153 D C 177.310 -154 G N 109.590 -154 G H 8.310 -154 G CA 44.950 -154 G HA2 4.030 -154 G HA3 3.470 -154 G C 172.570 -155 S N 114.490 -155 S H 7.850 -155 S CA 56.850 -155 S HA 4.880 -155 S HB2 4.120 -155 S HB3 4.120 -155 S C 173.290 -156 G N 103.590 -156 G H 8.230 -156 G CA 46.050 -156 G HA2 4.390 -156 G HA3 3.770 -156 G C 172.670 -157 K N 123.690 -157 K H 8.960 -157 K CA 55.950 -157 K HA 4.750 -157 K CB 33.450 -157 K HB2 1.930 -157 K HB3 1.930 -157 K CG 24.950 -157 K CD 28.650 -157 K CE 41.950 -157 K C 174.820 -158 A N 122.390 -158 A H 7.920 -158 A CA 49.850 -158 A HA 5.590 -158 A CB 25.450 -158 A HB 1.090 -158 A C 175.750 -159 K N 121.290 -159 K H 8.540 -159 K CA 55.250 -159 K HA 5.070 -159 K CB 36.550 -159 K HB2 1.660 -159 K HB3 1.660 -159 K CG 24.850 -159 K CD 29.250 -159 K CE 41.850 -159 K C 173.520 -160 E N 127.190 -160 E H 9.530 -160 E CA 54.450 -160 E HA 5.170 -160 E CB 32.550 -160 E HB2 1.470 -160 E HB3 2.150 -160 E CG 37.150 -160 E C 174.300 -161 V N 129.590 -161 V H 9.480 -161 V CA 62.950 -161 V HA 3.980 -161 V CB 31.550 -161 V HB 1.980 -161 V CG1 19.350 -161 V CG2 20.550 -161 V C 174.840 -162 L N 128.290 -162 L H 7.750 -162 L CA 52.550 -162 L HA 4.540 -162 L CB 40.550 -162 L HB2 4.680 -162 L HB3 1.250 -162 L CG 27.450 -162 L CD1 22.650 -162 L CD2 24.050 -162 L C 175.900 -163 K N 119.790 -163 K H 7.860 -163 K CA 57.350 -163 K HA 4.190 -163 K HB2 1.740 -163 K HB3 1.740 -163 K CG 24.550 -163 K CD 28.850 -163 K CE 42.250 -163 K C 176.270 -164 G N 113.090 -164 G H 7.960 -164 G CA 45.150 -164 G HA2 4.780 -164 G HA3 3.730 -164 G C 173.410 -165 Y N 113.890 -165 Y H 6.760 -165 Y CA 55.750 -165 Y HA 4.860 -165 Y CB 39.150 -165 Y HB2 3.320 -165 Y HB3 3.320 -165 Y C 171.350 -166 V N 116.090 -166 V H 7.980 -166 V CA 59.550 -166 V HA 5.030 -166 V CB 35.150 -166 V HB 1.980 -166 V CG1 20.950 -166 V CG2 20.950 -166 V C 175.050 -167 L N 123.190 -167 L H 8.910 -167 L CA 52.550 -167 L HA 5.050 -167 L CB 45.250 -167 L HB2 1.330 -167 L HB3 1.330 -167 L CG 25.350 -167 L CD1 22.950 -167 L CD2 22.950 -167 L C 175.970 -168 E N 121.390 -168 E H 9.480 -168 E CA 55.350 -168 E HA 5.110 -168 E HB2 2.140 -168 E HB3 2.250 -168 E CG 37.550 -168 E C 176.270 -169 G N 107.990 -169 G H 8.650 -169 G CA 46.350 -169 G HA2 5.200 -169 G HA3 4.290 -169 G C 174.150 -170 T N 117.890 -170 T H 9.150 -170 T CA 60.850 -170 T HA 4.970 -170 T CB 72.650 -170 T HB 4.300 -170 T C 171.460 -171 L N 124.790 -171 L H 8.380 -171 L CA 53.950 -171 L HA 4.940 -171 L CB 45.050 -171 L HB2 1.260 -171 L HB3 1.260 -171 L CG 25.050 -171 L CD1 22.150 -171 L CD2 22.150 -171 L C 175.580 -172 T N 117.090 -172 T H 8.450 -172 T CA 60.050 -172 T HA 4.460 -172 T CB 72.650 -172 T C 173.620 -173 A N 121.090 -173 A H 8.760 -173 A CA 54.150 -173 A HA 4.010 -173 A CB 17.950 -173 A HB 1.430 -173 A C 178.220 -174 E N 112.290 -174 E H 7.910 -174 E CA 57.550 -174 E HA 4.210 -174 E CB 31.250 -174 E HB2 1.950 -174 E HB3 1.950 -174 E CG 36.250 -174 E HG2 2.170 -174 E HG3 2.170 -174 E C 176.030 -175 K N 115.490 -175 K H 7.570 -175 K CA 55.850 -175 K HA 4.710 -175 K CB 34.450 -175 K HB2 1.450 -175 K HB3 1.930 -175 K CG 22.550 -175 K CD 29.650 -175 K C 174.290 -176 T N 119.990 -176 T H 8.640 -176 T CA 62.150 -176 T HA 4.970 -176 T CB 70.350 -176 T HB 4.120 -176 T CG2 20.750 -176 T C 173.310 -177 T N 123.990 -177 T H 9.100 -177 T CA 62.050 -177 T HA 5.060 -177 T CB 71.150 -177 T HB 3.720 -177 T CG2 19.350 -177 T C 172.580 -178 L N 130.890 -178 L H 9.300 -178 L CA 53.450 -178 L HA 4.690 -178 L CB 42.150 -178 L HB2 1.760 -178 L HB3 2.030 -178 L CG 25.350 -178 L CD1 24.050 -178 L CD2 27.150 -178 L C 175.560 -179 V N 119.790 -179 V H 8.410 -179 V CA 61.050 -179 V HA 5.320 -179 V CB 36.050 -179 V HB 1.900 -179 V CG1 20.750 -179 V CG2 20.750 -179 V C 175.560 -180 V N 125.890 -180 V H 9.090 -180 V CA 61.550 -180 V HA 4.330 -180 V CB 34.850 -180 V HB 1.910 -180 V CG1 21.350 -180 V CG2 21.350 -180 V C 173.280 -181 K N 126.890 -181 K H 8.400 -181 K CA 54.450 -181 K HA 5.260 -181 K CB 35.750 -181 K HB2 1.540 -181 K HB3 1.800 -181 K CG 24.950 -181 K CD 29.250 -181 K CE 41.950 -181 K C 175.430 -182 E N 124.290 -182 E H 8.560 -182 E CA 55.350 -182 E HA 4.590 -182 E CG 34.950 -182 E C 175.830 -183 G N 120.290 -183 G H 8.990 -183 G CA 46.950 -183 G HA2 4.160 -183 G HA3 3.710 -183 G C 175.860 -184 T N 118.690 -184 T H 8.700 -184 T CA 62.850 -184 T HA 4.960 -184 T CB 67.550 -184 T HB 4.220 -184 T CG2 21.550 -184 T C 174.420 -185 V N 125.090 -185 V H 8.330 -185 V CA 62.450 -185 V HA 4.700 -185 V CB 32.950 -185 V HB 2.350 -185 V CG1 23.050 -185 V CG2 23.050 -185 V C 175.380 -186 T N 122.390 -186 T H 9.040 -186 T CA 62.050 -186 T HA 4.800 -186 T CB 70.750 -186 T HB 3.930 -186 T CG2 21.150 -186 T C 173.190 -187 L N 132.990 -187 L H 9.520 -187 L CA 53.850 -187 L HA 4.930 -187 L CB 44.850 -187 L HB2 1.320 -187 L HB3 1.320 -187 L CG 25.950 -187 L CD1 24.950 -187 L CD2 24.950 -187 L C 174.090 -188 S N 121.890 -188 S H 8.960 -188 S CA 56.550 -188 S HA 5.360 -188 S CB 64.050 -188 S HB2 3.500 -188 S HB3 3.500 -188 S C 171.640 -189 K N 126.890 -189 K H 9.490 -189 K CA 54.650 -189 K HA 4.300 -189 K CB 34.550 -189 K CG 25.750 -189 K CD 30.850 -189 K CE 41.750 -189 K C 173.410 -190 N N 125.890 -190 N H 8.990 -190 N CA 51.550 -190 N HA 5.690 -190 N CB 40.950 -190 N HB2 2.140 -190 N HB3 2.690 -190 N C 174.330 -191 I N 121.390 -191 I H 9.170 -191 I CA 60.150 -191 I HA 4.680 -191 I CB 40.750 -191 I HB 1.550 -191 I CG1 26.850 -191 I CD1 14.450 -191 I CG2 17.050 -191 I C 177.360 -192 S N 125.090 -192 S H 9.170 -192 S CA 57.950 -192 S HA 4.600 -192 S CB 64.850 -192 S HB2 4.070 -192 S HB3 4.070 -192 S C 176.050 -193 K N 122.390 -193 K H 8.460 -193 K CA 59.150 -193 K HA 4.090 -193 K CB 31.650 -193 K HB2 1.920 -193 K HB3 1.920 -193 K CG 24.350 -193 K CD 29.050 -193 K CE 41.850 -193 K C 177.130 -194 S N 111.790 -194 S H 7.920 -194 S CA 57.750 -194 S HA 4.500 -194 S HB2 3.830 -194 S HB3 3.830 -194 S C 174.920 -195 G N 110.890 -195 G H 8.020 -195 G CA 45.050 -195 G HA2 4.310 -195 G HA3 3.460 -195 G C 173.890 -196 E N 121.090 -196 E H 7.730 -196 E CA 56.750 -196 E HA 4.290 -196 E CB 30.450 -196 E HB2 1.950 -196 E HB3 1.950 -196 E CG 36.250 -196 E HG2 2.190 -196 E HG3 2.190 -196 E C 176.470 -197 V N 128.790 -197 V H 8.770 -197 V CA 61.350 -197 V HA 5.030 -197 V CB 33.450 -197 V HB 2.060 -197 V CG1 22.250 -197 V CG2 20.850 -197 V C 175.730 -198 S N 120.790 -198 S H 8.710 -198 S CA 57.050 -198 S CB 64.950 -198 S C 171.090 -199 V N 119.790 -199 V H 3.980 -199 V CA 59.550 -199 V HA 4.590 -199 V CB 33.550 -199 V HB 4.780 -199 V CG1 19.450 -199 V CG2 17.450 -199 V C 173.020 -200 E N 123.490 -200 E H 8.510 -200 E CA 53.650 -200 E HA 4.550 -200 E CB 34.150 -200 E HB2 1.780 -200 E HB3 1.780 -200 E CG 35.750 -200 E HG2 1.900 -200 E HG3 1.900 -200 E C 173.240 -201 L N 123.490 -201 L H 8.610 -201 L CA 53.950 -201 L HA 5.250 -201 L CB 46.850 -201 L HB2 1.340 -201 L HB3 1.590 -201 L CG 27.250 -201 L CD1 25.850 -201 L CD2 25.850 -201 L C 174.720 -202 N N 124.090 -202 N H 8.870 -202 N CA 52.850 -202 N HA 5.110 -202 N CB 42.950 -202 N HB2 2.640 -202 N HB3 2.640 -202 N C 172.140 -203 D N 125.890 -203 D H 8.540 -203 D CA 52.250 -203 D HA 5.600 -203 D CB 44.850 -203 D HB2 2.530 -203 D HB3 3.210 -203 D C 177.320 -204 T N 116.490 -204 T H 8.480 -204 T CA 62.450 -204 T HA 4.590 -204 T CB 68.450 -204 T HB 4.260 -204 T CG2 21.150 -204 T C 175.470 -205 D N 125.890 -205 D H 8.370 -205 D CA 55.050 -205 D HA 4.290 -205 D CB 41.050 -205 D HB2 2.510 -205 D HB3 2.980 -205 D C 176.270 -206 S N 120.090 -206 S H 8.170 -206 S CA 58.450 -206 S HA 4.420 -206 S CB 64.250 -206 S HB2 3.890 -206 S HB3 4.060 -206 S C 175.640 -207 S N 119.790 -207 S H 8.490 -207 S CA 57.250 -207 S HA 4.500 -207 S CB 63.350 -207 S HB2 3.890 -207 S HB3 4.120 -207 S C 175.000 -208 A N 130.890 -208 A H 8.710 -208 A CA 54.550 -208 A HA 4.000 -208 A CB 18.350 -208 A HB 1.440 -208 A C 178.940 -209 A N 117.090 -209 A H 7.970 -209 A CA 53.950 -209 A HA 4.070 -209 A CB 19.250 -209 A HB 1.370 -209 A C 177.800 -210 T N 102.290 -210 T H 6.990 -210 T CA 61.050 -210 T HA 4.300 -210 T CB 69.450 -210 T CG2 21.450 -210 T C 174.430 -211 K N 123.390 -211 K H 7.580 -211 K CA 57.250 -211 K HA 4.150 -211 K CB 33.150 -211 K HB2 1.490 -211 K HB3 1.750 -211 K CG 26.850 -211 K CD 29.650 -211 K CE 39.150 -211 K C 176.210 -212 K N 129.290 -212 K H 10.280 -212 K CA 56.850 -212 K HA 4.830 -212 K CB 33.750 -212 K HB2 1.640 -212 K HB3 1.870 -212 K CG 26.950 -212 K CD 28.850 -212 K C 176.200 -213 T N 112.090 -213 T H 8.560 -213 T CA 60.050 -213 T HA 4.570 -213 T CB 71.750 -213 T HB 4.220 -213 T CG2 14.650 -213 T C 172.770 -214 A N 121.590 -214 A H 8.830 -214 A CA 51.050 -214 A HA 5.620 -214 A CB 25.550 -214 A HB 1.380 -214 A C 175.390 -215 A N 122.690 -215 A H 8.250 -215 A CA 50.650 -215 A HA 4.890 -215 A CB 22.150 -215 A HB 1.430 -215 A C 175.460 -216 W N 124.590 -216 W H 8.890 -216 W CA 55.050 -216 W HA 5.440 -216 W CB 32.150 -216 W HB2 3.230 -216 W HB3 3.450 -216 W C 174.470 -217 N N 127.490 -217 N H 8.130 -217 N CA 50.850 -217 N HA 4.760 -217 N CB 39.350 -217 N HB2 2.410 -217 N HB3 2.410 -217 N C 174.700 -218 S N 120.290 -218 S H 8.600 -218 S CA 60.650 -218 S HA 4.060 -218 S HB2 3.780 -218 S HB3 3.780 -218 S C 176.620 -219 G N 109.890 -219 G H 8.350 -219 G CA 46.450 -219 G HA2 3.960 -219 G HA3 3.960 -219 G C 175.380 -220 T N 107.290 -220 T H 6.990 -220 T CA 60.050 -220 T HA 4.390 -220 T CB 69.350 -220 T CG2 20.650 -220 T C 175.560 -221 S N 121.090 -221 S H 7.560 -221 S CA 59.050 -221 S CB 62.450 -221 S HB2 3.400 -221 S HB3 3.960 -221 S C 172.160 -222 T N 110.390 -222 T H 6.640 -222 T CA 61.550 -222 T HA 5.130 -222 T CB 71.650 -222 T HB 3.620 -222 T CG2 18.450 -222 T C 172.650 -223 L N 133.290 -223 L H 10.210 -223 L CA 53.050 -223 L HA 5.530 -223 L CB 45.650 -223 L CG 26.850 -223 L CD1 24.350 -223 L CD2 24.350 -223 L C 175.240 -224 T N 126.190 -224 T H 9.150 -224 T CA 62.450 -224 T HA 5.600 -224 T CB 71.250 -224 T HB 3.820 -224 T CG2 20.750 -224 T C 175.330 -225 I N 131.790 -225 I H 9.550 -225 I CA 61.750 -225 I HA 4.670 -225 I CB 39.050 -225 I HB 1.950 -225 I CG1 17.050 -225 I CD1 13.350 -225 I CG2 17.050 -225 I C 174.140 -226 T N 124.490 -226 T H 9.150 -226 T CA 61.350 -226 T HA 5.000 -226 T CB 71.350 -226 T HB 3.620 -226 T CG2 20.150 -226 T C 173.020 -227 V N 123.790 -227 V H 8.610 -227 V CA 61.650 -227 V HA 4.290 -227 V CB 35.250 -227 V HB 1.810 -227 V CG1 20.750 -227 V CG2 20.750 -227 V C 177.050 -228 N N 131.190 -228 N H 10.130 -228 N CA 53.450 -228 N HA 4.330 -228 N CB 36.750 -228 N HB2 2.770 -228 N HB3 3.240 -228 N C 175.010 -229 S N 105.990 -229 S H 8.650 -229 S CA 60.550 -229 S HA 4.210 -229 S CB 62.450 -229 S HB2 3.730 -229 S HB3 4.000 -229 S C 172.710 -230 K N 122.490 -230 K H 7.820 -230 K CA 54.550 -230 K HA 4.620 -230 K CB 34.750 -230 K HB2 1.640 -230 K HB3 1.640 -230 K CG 24.350 -230 K CD 29.050 -230 K CE 42.250 -230 K C 174.850 -231 K N 125.790 -231 K H 8.200 -231 K CA 57.650 -231 K HA 4.170 -231 K CB 30.550 -231 K CD 29.150 -231 K CE 41.850 -231 K C 176.640 -232 T N 112.090 -232 T H 9.170 -232 T CA 62.650 -232 T HA 4.710 -232 T CB 69.150 -232 T HB 4.170 -232 T CG2 22.150 -232 T C 176.810 -233 K N 120.290 -233 K H 7.570 -233 K CA 55.850 -233 K HA 5.460 -233 K CB 36.550 -233 K HB2 1.650 -233 K HB3 2.030 -233 K CG 24.150 -233 K CD 29.050 -233 K CE 42.150 -233 K C 173.400 -234 D N 120.790 -234 D H 8.950 -234 D CA 53.050 -234 D HA 5.850 -234 D CB 43.250 -234 D HB2 2.210 -234 D HB3 2.380 -234 D C 176.350 -235 L N 125.290 -235 L H 9.610 -235 L CA 53.850 -235 L HA 5.630 -235 L CB 44.450 -235 L HB2 1.530 -235 L HB3 2.030 -235 L CG 28.750 -235 L CD1 25.150 -235 L CD2 25.150 -235 L C 175.090 -236 V N 125.290 -236 V H 8.690 -236 V CA 61.550 -236 V HA 4.720 -236 V CB 31.950 -236 V HB 2.230 -236 V CG1 20.750 -236 V CG2 20.750 -236 V C 174.680 -237 F N 128.190 -237 F H 8.710 -237 F CA 56.650 -237 F HA 4.910 -237 F CB 37.950 -237 F HB2 3.290 -237 F HB3 3.180 -237 F C 176.620 -238 T N 113.690 -238 T H 8.530 -238 T CA 61.850 -238 T HA 4.660 -238 T CB 71.250 -238 T HB 4.360 -238 T CG2 18.350 -238 T C 177.500 -239 K N 120.790 -239 K H 8.900 -239 K CA 57.550 -239 K HA 4.290 -239 K CB 31.550 -239 K HB2 1.930 -239 K HB3 1.930 -239 K CG 24.650 -239 K CD 28.750 -239 K CE 42.250 -239 K C 176.840 -240 E N 117.390 -240 E H 7.580 -240 E CA 56.150 -240 E HA 4.480 -240 E CB 28.250 -240 E HB2 1.910 -240 E HB3 2.240 -240 E CG 36.650 -240 E C 174.080 -241 N N 111.290 -241 N H 7.780 -241 N CA 55.550 -241 N HA 4.430 -241 N CB 36.450 -241 N HB2 2.620 -241 N HB3 3.110 -241 N C 174.130 -242 T N 107.290 -242 T H 7.330 -242 T CA 58.750 -242 T HA 4.650 -242 T CB 72.250 -242 T HB 4.320 -242 T C 173.170 -243 I N 121.390 -243 I H 8.400 -243 I CA 59.650 -243 I HA 5.260 -243 I CB 41.150 -243 I HB 1.190 -243 I CG1 26.950 -243 I CD1 16.950 -243 I C 175.840 -244 T N 116.290 -244 T H 8.970 -244 T CA 58.750 -244 T HA 5.420 -244 T CB 71.350 -244 T HB 5.210 -244 T CG2 17.850 -244 T C 173.150 -245 V N 119.890 -245 V H 9.030 -245 V CA 59.350 -245 V HA 5.310 -245 V CB 35.450 -245 V HB 1.810 -245 V CG1 19.350 -245 V CG2 19.350 -245 V C 173.770 -246 Q N 127.990 -246 Q H 8.470 -246 Q CA 55.450 -246 Q HA 4.610 -246 Q CB 31.450 -246 Q HB2 1.770 -246 Q HB3 1.770 -246 Q CG 33.350 -246 Q C 173.420 -247 Q N 124.790 -247 Q H 8.780 -247 Q CA 55.250 -247 Q HA 4.940 -247 Q CB 30.950 -247 Q HB2 2.140 -247 Q HB3 2.400 -247 Q CG 34.450 -248 Y N 118.990 -248 Y H 7.570 -248 Y CA 58.150 -248 Y HA 4.880 -248 Y CB 41.350 -248 Y HB2 2.810 -248 Y HB3 2.810 -249 D N 118.190 -249 D H 8.860 -249 D CA 53.450 -249 D HA 4.600 -249 D CB 41.250 -249 D C 177.340 -250 S N 115.790 -250 S H 8.730 -250 S CA 61.450 -250 S HA 4.160 -250 S CB 62.950 -250 S HB2 3.960 -250 S HB3 3.960 -250 S C 175.020 -251 N N 116.590 -251 N H 7.910 -251 N CA 53.250 -251 N HA 4.830 -251 N HB2 2.900 -251 N HB3 2.900 -251 N C 175.820 -252 G N 110.290 -252 G H 8.390 -252 G CA 46.650 -252 G HA2 4.030 -252 G HA3 4.030 -252 G C 174.750 -253 T N 113.690 -253 T H 9.340 -253 T CA 63.250 -253 T HA 4.480 -253 T CB 70.050 -253 T HB 4.330 -253 T CG2 21.150 -253 T C 174.570 -254 K N 122.390 -254 K H 8.390 -254 K CA 54.850 -254 K HA 4.660 -254 K CB 35.050 -254 K HB2 1.770 -254 K HB3 1.770 -254 K CG 23.450 -254 K CD 29.050 -254 K CE 42.050 -254 K C 174.370 -255 L N 123.190 -255 L H 8.050 -255 L CA 55.050 -255 L HA 3.900 -255 L CB 42.550 -255 L HB2 1.350 -255 L HB3 1.350 -255 L CG 26.850 -255 L CD1 25.350 -255 L CD2 25.350 -255 L C 176.980 -256 E N 121.890 -256 E H 8.620 -256 E CA 54.550 -256 E HA 4.610 -256 E HB2 1.760 -256 E HB3 1.870 -256 E CG 35.750 -256 E HG2 2.090 -256 E HG3 2.090 -256 E C 177.640 -257 G N 111.990 -257 G H 8.690 -257 G CA 46.350 -257 G HA2 3.960 -257 G HA3 3.790 -257 G C 173.530 -258 S N 117.590 -258 S H 8.120 -258 S CA 56.850 -258 S HA 4.700 -258 S CB 65.350 -258 S HB2 3.660 -258 S HB3 3.810 -258 S C 173.070 -259 A N 125.890 -259 A H 8.440 -259 A CA 52.150 -259 A HA 4.430 -259 A CB 18.550 -259 A HB 1.210 -259 A C 177.350 -260 V N 122.690 -260 V H 8.640 -260 V CA 60.950 -260 V HA 4.320 -260 V CB 34.750 -260 V HB 2.000 -260 V CG1 20.550 -260 V CG2 20.550 -260 V C 175.030 -261 E N 126.890 -261 E H 8.540 -261 E CA 56.650 -261 E HA 4.400 -261 E CB 30.850 -261 E HB2 1.510 -261 E HB3 1.940 -261 E CG 36.550 -261 E C 176.220 -262 I N 128.290 -262 I H 8.860 -262 I CA 61.050 -262 I HA 4.060 -262 I CB 37.350 -262 I HB 1.860 -262 I CG2 17.850 -262 I C 177.050 -263 T N 117.390 -263 T H 9.370 -263 T CA 61.550 -263 T HA 4.860 -263 T CB 71.050 -263 T HB 4.500 -263 T CG2 20.850 -263 T C 173.180 -264 K N 117.090 -264 K H 7.270 -264 K CA 54.450 -264 K HA 4.740 -264 K CB 35.950 -264 K HB2 1.690 -264 K HB3 2.120 -264 K CG 23.650 -264 K CD 29.050 -264 K CE 41.850 -264 K C 176.360 -265 L N 124.990 -265 L H 8.930 -265 L CA 57.850 -265 L HA 3.610 -265 L CB 41.850 -265 L HB2 1.750 -265 L HB3 1.900 -265 L CG 25.550 -265 L CD1 27.350 -265 L CD2 23.550 -265 L C 179.360 -266 D N 115.290 -266 D H 8.800 -266 D CA 57.050 -266 D HA 4.210 -266 D CB 40.350 -266 D HB2 2.400 -266 D HB3 2.690 -266 D C 178.000 -267 E N 115.990 -267 E H 7.220 -267 E CA 58.350 -267 E HA 4.110 -267 E CB 30.650 -267 E HB2 1.990 -267 E HB3 1.990 -267 E CG 37.050 -267 E C 179.550 -268 I N 120.190 -268 I H 7.320 -268 I CA 64.650 -268 I HA 3.670 -268 I CB 37.550 -268 I HB 1.860 -268 I CG1 29.550 -268 I CD1 17.150 -268 I C 176.890 -269 K N 117.890 -269 K H 7.420 -269 K CA 61.050 -269 K HA 3.570 -269 K CB 31.450 -269 K HB2 1.910 -269 K HB3 1.910 -269 K CG 26.850 -269 K CD 29.350 -269 K CE 45.550 -269 K C 178.870 -270 N N 114.590 -270 N H 8.020 -270 N CA 55.650 -270 N HA 4.270 -270 N CB 38.150 -270 N HB2 2.770 -270 N HB3 2.770 -270 N C 177.580 -271 A N 121.090 -271 A H 7.380 -271 A CA 53.650 -271 A HA 4.180 -271 A CB 17.450 -271 A HB 2.060 -271 A C 177.120 -272 L N 116.290 -272 L H 7.300 -272 L CA 54.050 -272 L HA 4.170 -272 L CB 41.450 -272 L HB2 1.640 -272 L HB3 1.860 -272 L CG 25.450 -272 L CD1 21.250 -272 L CD2 21.250 -273 K H 6.880 - -S2 -24 0.737413282231 L -27 0.657623286673 K -45 0.865714387707 E -58 0.831457980167 V -67 0.863098512991 S -78 0.840712504018 G -98 0.868672372409 T -112 0.923195479718 K -116 0.887128079942 S -145 0.906209618546 L -180 0.869847642801 V -249 0.768631833022 D -255 0.699968623379 L - -pH -6.00 diff --git a/train_model/shifts/R090_bmr4019.tab b/train_model/shifts/R090_bmr4019.tab deleted file mode 100644 index 919dd09..0000000 --- a/train_model/shifts/R090_bmr4019.tab +++ /dev/null @@ -1,1174 +0,0 @@ -DATA SEQUENCE IDVLLGADDGSLAFVPSEFSISPGEKIVFKNNAGFPHNIVFDEDSIPSGVDASKISMSEEDLLNAKGETFEVALSNKGEYSFYCSPHQGAGMVGKVTVN - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 I CA 59.470 -1 I C 169.330 -1 I HA 3.850 -1 I CB 38.470 -1 I HB 1.960 -1 I CG1 28.070 -1 I HG12 0.740 -1 I HG13 1.440 -1 I CD1 13.270 -1 I HD1 0.600 -1 I CG2 15.770 -1 I HG2 0.560 -2 D N 128.750 -2 D CA 53.070 -2 D C 174.730 -2 D H 8.370 -2 D HA 5.280 -2 D CB 41.370 -2 D HB2 2.280 -2 D HB3 2.550 -3 V N 124.350 -3 V CA 60.570 -3 V C 175.230 -3 V H 8.860 -3 V HA 4.340 -3 V CB 34.870 -3 V HB 1.470 -3 V CG2 21.470 -3 V HG2 -0.050 -3 V CG1 21.370 -3 V HG1 1.180 -4 L N 126.050 -4 L CA 54.570 -4 L C 176.830 -4 L H 8.970 -4 L HA 4.840 -4 L CB 42.570 -4 L HB2 1.460 -4 L HB3 1.960 -4 L CG 26.570 -4 L HG 1.870 -4 L CD2 22.270 -4 L HD2 0.830 -4 L CD1 24.970 -4 L HD1 0.930 -5 L N 119.850 -5 L CA 53.670 -5 L C 175.230 -5 L H 8.610 -5 L HA 4.080 -5 L CB 41.070 -5 L HB2 0.830 -5 L HB3 2.310 -5 L CG 26.570 -5 L HG 1.580 -5 L CD2 26.770 -5 L HD2 0.790 -5 L CD1 26.670 -5 L HD1 0.880 -6 G N 116.050 -6 G CA 44.370 -6 G C 172.730 -6 G H 8.040 -6 G HA2 5.220 -6 G HA3 3.830 -7 A N 125.150 -7 A CA 50.570 -7 A C 178.730 -7 A H 8.240 -7 A HA 4.530 -7 A CB 20.870 -7 A HB 1.500 -8 D N 119.550 -8 D CA 57.170 -8 D C 177.130 -8 D H 8.960 -8 D HA 4.230 -8 D CB 39.870 -8 D HB2 2.580 -8 D HB3 2.700 -9 D N 115.250 -9 D CA 53.170 -9 D C 176.930 -9 D H 7.670 -9 D HA 4.460 -9 D CB 39.570 -9 D HB2 2.570 -9 D HB3 3.080 -10 G N 108.550 -10 G CA 44.470 -10 G C 174.330 -10 G H 8.240 -10 G HA2 4.270 -10 G HA3 3.330 -11 S N 115.850 -11 S CA 59.970 -11 S C 174.030 -11 S H 8.070 -11 S HA 4.130 -11 S CB 63.070 -11 S HB2 3.750 -11 S HB3 3.800 -12 L N 126.150 -12 L CA 53.370 -12 L C 173.230 -12 L H 8.570 -12 L HA 4.070 -12 L CB 38.670 -12 L HB2 0.980 -12 L HB3 1.790 -12 L CG 24.970 -12 L HG 1.600 -12 L CD2 21.970 -12 L HD2 0.350 -12 L CD1 25.170 -12 L HD1 0.590 -13 A N 124.450 -13 A CA 50.170 -13 A C 176.630 -13 A H 7.100 -13 A HA 4.720 -13 A CB 22.170 -13 A HB 1.190 -14 F N 120.650 -14 F CA 57.970 -14 F C 176.130 -14 F H 8.970 -14 F HA 5.000 -14 F CB 40.470 -14 F HB2 2.680 -14 F HB3 3.210 -14 F HD1 7.150 -14 F HD2 7.150 -14 F HE1 7.020 -14 F HE2 7.020 -14 F CZ 128.970 -14 F HZ 7.100 -15 V N 121.450 -15 V CA 59.070 -15 V H 8.990 -15 V HA 4.590 -15 V CB 34.070 -15 V HB 2.240 -15 V CG2 18.970 -15 V HG2 0.800 -15 V CG1 20.770 -15 V HG1 0.970 -16 P CA 63.370 -16 P C 173.630 -16 P HA 5.100 -16 P CB 34.970 -16 P HB2 2.360 -16 P HB3 2.640 -16 P CG 23.870 -16 P HG2 1.670 -16 P HG3 1.930 -16 P CD 50.170 -16 P HD2 3.560 -16 P HD3 3.780 -17 S N 107.450 -17 S CA 58.870 -17 S C 174.330 -17 S H 8.180 -17 S HA 4.710 -17 S CB 64.570 -17 S HB2 4.500 -17 S HB3 4.500 -18 E N 119.750 -18 E CA 55.070 -18 E C 175.530 -18 E H 7.550 -18 E HA 5.650 -18 E CB 32.070 -18 E HB2 2.000 -18 E HB3 2.000 -18 E CG 36.370 -18 E HG2 2.230 -18 E HG3 2.330 -19 F N 118.950 -19 F CA 56.070 -19 F C 173.130 -19 F H 7.680 -19 F HA 5.050 -19 F CB 38.970 -19 F HB2 3.100 -19 F HB3 3.320 -19 F HD1 6.750 -19 F HD2 6.750 -19 F HE1 7.020 -19 F HE2 7.020 -19 F HZ 7.030 -20 S N 115.250 -20 S CA 56.470 -20 S C 173.330 -20 S H 8.680 -20 S HA 5.850 -20 S CB 65.970 -20 S HB2 3.830 -20 S HB3 3.830 -21 I N 115.050 -21 I CA 59.270 -21 I C 174.330 -21 I H 8.770 -21 I HA 4.840 -21 I CB 42.570 -21 I HB 2.110 -21 I CG1 25.470 -21 I HG12 0.760 -21 I HG13 1.250 -21 I CD1 13.670 -21 I HD1 0.780 -21 I CG2 18.670 -21 I HG2 0.920 -22 S N 116.650 -22 S CA 56.570 -22 S H 8.290 -22 S HA 5.280 -22 S CB 63.070 -22 S HB2 3.740 -22 S HB3 3.980 -23 P CA 64.270 -23 P C 178.030 -23 P HA 4.130 -23 P CB 31.270 -23 P HB2 1.900 -23 P HB3 2.380 -23 P CG 28.170 -23 P HG2 1.750 -23 P HG3 2.140 -23 P CD 50.070 -23 P HD2 3.630 -23 P HD3 4.070 -24 G N 113.750 -24 G CA 44.870 -24 G C 173.730 -24 G H 9.140 -24 G HA2 4.220 -24 G HA3 3.370 -25 E N 122.750 -25 E CA 56.370 -25 E C 174.430 -25 E H 7.860 -25 E HA 4.150 -25 E CB 30.470 -25 E HB2 2.120 -25 E HB3 2.170 -25 E CG 36.170 -25 E HG2 2.220 -25 E HG3 2.370 -26 K N 121.850 -26 K CA 55.670 -26 K C 175.730 -26 K H 8.080 -26 K HA 4.360 -26 K CB 33.670 -26 K HB2 1.490 -26 K HB3 1.580 -26 K CG 24.770 -26 K HG2 1.180 -26 K HG3 1.280 -26 K CD 29.070 -26 K HD2 1.490 -26 K HD3 1.490 -26 K CE 41.470 -26 K HE2 2.800 -26 K HE3 2.800 -27 I N 124.550 -27 I CA 60.570 -27 I C 174.430 -27 I H 8.890 -27 I HA 4.090 -27 I CB 39.070 -27 I HB 1.450 -27 I CG1 26.970 -27 I HG12 0.590 -27 I HG13 1.720 -27 I CD1 14.670 -27 I HD1 0.780 -27 I CG2 17.670 -27 I HG2 -0.260 -28 V N 126.750 -28 V CA 61.470 -28 V C 174.730 -28 V H 8.490 -28 V HA 4.100 -28 V CB 31.070 -28 V HB 2.340 -28 V CG2 20.170 -28 V HG2 0.710 -28 V CG1 21.170 -28 V HG1 0.770 -29 F N 126.650 -29 F CA 57.270 -29 F C 175.530 -29 F H 9.020 -29 F HA 5.240 -29 F CB 38.770 -29 F HB2 2.870 -29 F HB3 3.540 -29 F HD1 7.270 -29 F HD2 7.270 -29 F CE1 130.670 -29 F CE2 130.670 -29 F HE1 6.780 -29 F HE2 6.780 -29 F CZ 128.970 -29 F HZ 5.820 -30 K N 123.050 -30 K CA 54.570 -30 K C 175.730 -30 K H 9.250 -30 K HA 4.780 -30 K CB 35.270 -30 K HB2 1.490 -30 K HB3 1.720 -30 K CG 24.070 -30 K HG2 1.190 -30 K HG3 1.270 -30 K CD 29.270 -30 K HD2 1.550 -30 K HD3 1.550 -30 K CE 41.570 -30 K HE2 2.810 -30 K HE3 2.810 -31 N N 126.450 -31 N CA 54.370 -31 N C 176.730 -31 N H 9.110 -31 N HA 5.070 -31 N CB 38.670 -31 N HB2 2.830 -31 N HB3 2.830 -31 N ND2 105.200 -31 N HD21 5.060 -31 N HD22 6.520 -32 N N 128.550 -32 N CA 56.170 -32 N C 172.930 -32 N H 9.170 -32 N HA 5.250 -32 N CB 42.170 -32 N HB2 2.400 -32 N HB3 3.560 -32 N ND2 116.200 -32 N HD21 7.720 -32 N HD22 8.000 -33 A N 120.250 -33 A CA 52.470 -33 A C 177.430 -33 A H 9.150 -33 A HA 4.520 -33 A CB 22.070 -33 A HB 1.310 -34 G N 110.350 -34 G CA 46.470 -34 G C 171.530 -34 G H 8.790 -34 G HA2 3.580 -34 G HA3 3.490 -35 F N 114.150 -35 F CA 51.470 -35 F H 5.720 -35 F HA 3.170 -35 F CB 36.470 -35 F HB2 3.170 -35 F HB3 3.170 -35 F HD1 6.770 -35 F HD2 6.770 -35 F HE1 7.250 -35 F HE2 7.250 -35 F CZ 130.970 -35 F HZ 7.420 -36 P CA 62.570 -36 P C 173.630 -36 P HA 5.140 -36 P CB 37.370 -36 P HB2 1.930 -36 P HB3 2.450 -36 P CG 24.870 -36 P HG2 1.940 -36 P HG3 1.940 -36 P CD 51.870 -36 P HD2 3.540 -36 P HD3 3.830 -37 H N 116.050 -37 H CA 54.570 -37 H C 175.030 -37 H H 7.540 -37 H HA 5.820 -37 H CB 38.170 -37 H HB2 2.700 -37 H HB3 3.480 -37 H CE1 138.070 -37 H HE1 7.160 -37 H CD2 119.570 -37 H HD2 7.720 -37 H NE2 161.700 -37 H HE2 11.530 -38 N N 121.550 -38 N CA 53.370 -38 N C 170.430 -38 N H 10.010 -38 N HA 4.260 -38 N CB 40.470 -38 N HB2 3.060 -38 N HB3 3.170 -38 N ND2 106.800 -38 N HD21 5.830 -38 N HD22 7.290 -39 I N 114.050 -39 I CA 61.070 -39 I C 173.330 -39 I H 6.380 -39 I HA 4.350 -39 I CB 39.370 -39 I HB 1.190 -39 I CG1 27.970 -39 I HG12 0.160 -39 I HG13 0.720 -39 I CD1 15.170 -39 I HD1 0.390 -39 I CG2 18.670 -39 I HG2 -0.030 -40 V N 125.650 -40 V CA 60.570 -40 V C 174.430 -40 V H 8.810 -40 V HA 3.980 -40 V CB 35.070 -40 V HB 0.990 -40 V CG2 20.170 -40 V HG2 0.600 -40 V CG1 21.870 -40 V HG1 0.800 -41 F N 122.050 -41 F CA 57.470 -41 F C 174.930 -41 F H 8.540 -41 F HA 4.640 -41 F CB 39.770 -41 F HB2 2.750 -41 F HB3 2.850 -41 F HD1 7.330 -41 F HD2 7.330 -41 F HE1 7.150 -41 F HE2 7.150 -41 F CZ 127.770 -41 F HZ 6.680 -42 D N 120.850 -42 D CA 53.570 -42 D C 176.930 -42 D H 8.450 -42 D HA 4.660 -42 D CB 42.170 -42 D HB2 2.550 -42 D HB3 2.950 -43 E N 125.550 -43 E CA 58.670 -43 E C 176.330 -43 E H 8.760 -43 E HA 4.010 -43 E CB 29.470 -43 E HB2 2.120 -43 E HB3 2.230 -43 E CG 35.070 -43 E HG2 2.350 -43 E HG3 2.430 -44 D N 117.550 -44 D CA 55.070 -44 D C 176.830 -44 D H 8.380 -44 D HA 4.850 -44 D CB 41.270 -44 D HB2 2.730 -44 D HB3 2.860 -45 S N 116.350 -45 S CA 56.470 -45 S C 172.730 -45 S H 8.190 -45 S HA 4.790 -45 S CB 64.070 -45 S HB2 3.710 -45 S HB3 4.110 -46 I N 114.950 -46 I CA 58.570 -46 I H 7.140 -46 I HA 5.040 -46 I CB 39.370 -46 I HB 1.740 -46 I CG1 23.770 -46 I HG12 1.350 -46 I HG13 1.350 -46 I CD1 14.870 -46 I HD1 0.820 -46 I CG2 18.870 -46 I HG2 1.360 -47 P CA 62.870 -47 P C 175.730 -47 P HA 4.300 -47 P CB 31.970 -47 P HB2 1.470 -47 P HB3 2.360 -47 P CG 28.970 -47 P HG2 1.220 -47 P HG3 1.410 -47 P CD 49.770 -47 P HD2 2.130 -47 P HD3 2.700 -48 S N 115.350 -48 S CA 59.570 -48 S C 175.730 -48 S H 8.300 -48 S HA 4.250 -48 S CB 62.970 -48 S HB2 3.860 -48 S HB3 3.880 -49 G N 112.550 -49 G CA 44.970 -49 G C 174.030 -49 G H 8.770 -49 G HA2 4.220 -49 G HA3 3.670 -50 V N 120.850 -50 V CA 62.070 -50 V C 174.130 -50 V H 7.430 -50 V HA 3.940 -50 V CB 32.370 -50 V HB 2.020 -50 V CG2 22.370 -50 V HG2 0.840 -50 V CG1 21.970 -50 V HG1 0.890 -51 D N 126.650 -51 D CA 52.070 -51 D C 177.030 -51 D H 8.340 -51 D HA 4.870 -51 D CB 40.970 -51 D HB2 2.620 -51 D HB3 2.880 -52 A N 129.650 -52 A CA 54.770 -52 A C 179.630 -52 A H 9.360 -52 A HA 3.810 -52 A CB 18.370 -52 A HB 1.530 -53 S N 114.150 -53 S CA 61.370 -53 S C 176.530 -53 S H 8.700 -53 S HA 4.320 -53 S CB 62.870 -53 S HB2 4.030 -53 S HB3 4.080 -54 K N 118.850 -54 K CA 56.770 -54 K C 177.730 -54 K H 7.380 -54 K HA 4.430 -54 K CB 32.870 -54 K HB2 1.970 -54 K HB3 2.090 -54 K CG 25.270 -54 K HG2 1.440 -54 K HG3 1.590 -54 K CD 28.270 -54 K HD2 1.740 -54 K HD3 1.740 -54 K CE 42.070 -54 K HE2 3.050 -54 K HE3 3.050 -55 I N 109.450 -55 I CA 60.870 -55 I C 171.830 -55 I H 7.030 -55 I HA 4.610 -55 I CB 37.970 -55 I HB 1.840 -55 I CG1 25.770 -55 I HG12 1.000 -55 I HG13 1.140 -55 I CD1 13.270 -55 I HD1 -0.070 -55 I CG2 17.470 -55 I HG2 0.660 -56 S N 110.250 -56 S CA 57.970 -56 S C 175.130 -56 S H 6.690 -56 S HA 5.050 -56 S CB 66.670 -56 S HB2 3.760 -56 S HB3 4.400 -56 S HG 5.760 -57 M N 122.650 -57 M CA 56.770 -57 M C 176.330 -57 M H 8.360 -57 M HA 4.060 -57 M CB 33.070 -57 M HB2 1.440 -57 M HB3 2.120 -57 M CG 31.170 -57 M HG2 1.160 -57 M HG3 1.720 -57 M CE 15.570 -57 M HE 1.850 -58 S N 116.350 -58 S CA 58.270 -58 S C 175.930 -58 S H 8.670 -58 S HA 4.390 -58 S CB 63.370 -58 S HB2 3.890 -58 S HB3 3.980 -59 E N 122.550 -59 E CA 59.570 -59 E C 176.830 -59 E H 8.660 -59 E HA 3.830 -59 E CB 29.370 -59 E HB2 2.070 -59 E HB3 2.070 -59 E CG 35.870 -59 E HG2 2.380 -59 E HG3 2.380 -60 E N 113.950 -60 E CA 56.170 -60 E C 175.930 -60 E H 8.210 -60 E HA 4.190 -60 E CB 29.670 -60 E HB2 1.880 -60 E HB3 2.130 -60 E CG 35.870 -60 E HG2 2.240 -60 E HG3 2.240 -61 D N 122.150 -61 D CA 53.670 -61 D C 173.830 -61 D H 7.660 -61 D HA 4.730 -61 D CB 42.070 -61 D HB2 2.620 -61 D HB3 2.690 -62 L N 118.850 -62 L CA 53.570 -62 L C 176.030 -62 L H 7.900 -62 L HA 4.560 -62 L CB 46.170 -62 L HB2 1.220 -62 L HB3 1.580 -62 L CG 26.370 -62 L HG 1.460 -62 L CD2 23.070 -62 L HD2 0.640 -62 L CD1 25.270 -62 L HD1 0.800 -63 L N 120.350 -63 L CA 54.170 -63 L C 177.130 -63 L H 8.950 -63 L HA 4.530 -63 L CB 40.670 -63 L HB2 1.140 -63 L HB3 1.830 -63 L CG 25.870 -63 L HG 1.460 -63 L CD2 26.070 -63 L HD2 0.640 -63 L CD1 22.570 -63 L HD1 0.770 -64 N N 124.250 -64 N CA 55.070 -64 N C 174.030 -64 N H 8.450 -64 N HA 4.640 -64 N CB 41.570 -64 N HB2 2.630 -64 N HB3 2.730 -64 N ND2 112.700 -64 N HD21 6.700 -64 N HD22 7.550 -65 A N 120.450 -65 A CA 49.970 -65 A C 177.230 -65 A H 8.120 -65 A HA 4.240 -65 A CB 21.470 -65 A HB 1.230 -66 K N 125.250 -66 K CA 58.570 -66 K C 177.030 -66 K H 8.570 -66 K HA 3.220 -66 K CB 32.170 -66 K HB2 1.810 -66 K HB3 1.810 -66 K CG 25.170 -66 K HG2 1.590 -66 K HG3 1.640 -66 K CD 29.470 -66 K HD2 1.850 -66 K HD3 1.930 -66 K CE 42.270 -66 K HE2 3.180 -66 K HE3 3.300 -67 G N 113.650 -67 G CA 45.070 -67 G C 173.930 -67 G H 8.720 -67 G HA2 4.430 -67 G HA3 3.520 -68 E N 120.350 -68 E CA 57.870 -68 E C 175.930 -68 E H 7.310 -68 E HA 4.350 -68 E CB 31.870 -68 E HB2 2.020 -68 E HB3 2.200 -68 E CG 37.670 -68 E HG2 2.390 -68 E HG3 2.390 -69 T N 110.250 -69 T CA 59.070 -69 T C 174.230 -69 T H 8.320 -69 T HA 5.910 -69 T CB 73.270 -69 T HB 4.070 -69 T CG2 21.870 -69 T HG2 1.110 -70 F N 121.150 -70 F CA 57.570 -70 F C 173.330 -70 F H 8.790 -70 F HA 4.960 -70 F CB 43.570 -70 F HB2 2.770 -70 F HB3 3.350 -70 F HD1 7.210 -70 F HD2 7.210 -70 F HE1 7.300 -70 F HE2 7.300 -70 F CZ 129.970 -70 F HZ 6.940 -71 E N 126.150 -71 E CA 53.770 -71 E C 174.830 -71 E H 7.920 -71 E HA 5.540 -71 E CB 32.470 -71 E HB2 1.700 -71 E HB3 1.770 -71 E CG 36.370 -71 E HG2 2.020 -71 E HG3 2.150 -72 V N 119.650 -72 V CA 59.970 -72 V C 172.230 -72 V H 8.570 -72 V HA 4.240 -72 V CB 35.470 -72 V HB 1.790 -72 V CG2 20.570 -72 V HG2 0.890 -72 V CG1 21.270 -72 V HG1 0.970 -73 A N 128.650 -73 A CA 50.270 -73 A C 175.830 -73 A H 8.310 -73 A HA 4.920 -73 A CB 20.370 -73 A HB 1.030 -74 L N 120.250 -74 L CA 53.170 -74 L C 176.130 -74 L H 7.660 -74 L HA 4.500 -74 L CB 43.170 -74 L HB2 0.920 -74 L HB3 1.460 -74 L CG 26.070 -74 L HG 1.190 -74 L CD2 24.770 -74 L HD2 -0.230 -74 L CD1 22.570 -74 L HD1 0.240 -75 S N 114.850 -75 S CA 59.270 -75 S C 173.430 -75 S H 8.710 -75 S HA 4.420 -75 S CB 64.770 -75 S HB2 3.720 -75 S HB3 3.720 -76 N N 119.850 -76 N CA 53.670 -76 N C 176.030 -76 N H 7.950 -76 N HA 4.640 -76 N CB 37.470 -76 N HB2 2.470 -76 N HB3 2.680 -76 N ND2 112.700 -76 N HD21 7.060 -76 N HD22 7.410 -77 K N 124.550 -77 K CA 57.870 -77 K C 175.630 -77 K H 8.780 -77 K HA 4.030 -77 K CB 33.370 -77 K HB2 1.770 -77 K HB3 1.910 -77 K CG 26.270 -77 K HG2 1.320 -77 K HG3 1.670 -77 K CD 29.570 -77 K HD2 1.790 -77 K HD3 1.790 -77 K CE 42.170 -77 K HE2 3.020 -77 K HE3 3.070 -78 G N 107.950 -78 G CA 43.570 -78 G C 171.630 -78 G H 8.760 -78 G HA2 4.590 -78 G HA3 3.860 -79 E N 119.050 -79 E CA 55.770 -79 E C 175.630 -79 E H 8.280 -79 E HA 5.020 -79 E CB 31.870 -79 E HB2 1.880 -79 E HB3 1.880 -79 E CG 36.470 -79 E HG2 2.250 -79 E HG3 2.250 -80 Y N 122.550 -80 Y CA 56.370 -80 Y C 175.230 -80 Y H 9.600 -80 Y HA 5.440 -80 Y CB 39.670 -80 Y HB2 3.010 -80 Y HB3 3.710 -80 Y CD1 133.470 -80 Y CD2 133.470 -80 Y HD1 7.110 -80 Y HD2 7.110 -80 Y CE1 117.970 -80 Y CE2 117.970 -80 Y HE1 6.570 -80 Y HE2 6.570 -80 Y HH 10.050 -81 S N 118.450 -81 S CA 58.170 -81 S C 172.530 -81 S H 8.300 -81 S HA 5.270 -81 S CB 64.570 -81 S HB2 4.000 -81 S HB3 4.160 -82 F N 120.050 -82 F CA 54.870 -82 F C 173.430 -82 F H 7.990 -82 F HA 5.300 -82 F CB 40.670 -82 F HB2 1.570 -82 F HB3 1.920 -82 F CD1 132.070 -82 F CD2 132.070 -82 F HD1 6.260 -82 F HD2 6.260 -82 F CE1 129.670 -82 F CE2 129.670 -82 F HE1 5.790 -82 F HE2 5.790 -82 F CZ 127.770 -82 F HZ 6.920 -83 Y N 116.150 -83 Y CA 55.970 -83 Y C 171.030 -83 Y H 9.240 -83 Y HA 5.310 -83 Y CB 40.770 -83 Y HB2 3.030 -83 Y HB3 3.280 -83 Y CD1 133.570 -83 Y CD2 133.570 -83 Y HD1 6.710 -83 Y HD2 6.710 -83 Y CE1 116.870 -83 Y CE2 116.870 -83 Y HE1 6.530 -83 Y HE2 6.530 -84 C N 123.250 -84 C CA 56.970 -84 C C 178.230 -84 C H 7.800 -84 C HA 5.410 -84 C CB 32.870 -84 C HB2 2.910 -84 C HB3 3.130 -85 S N 122.650 -85 S CA 63.670 -85 S H 9.560 -85 S HA 4.640 -85 S CB 60.770 -85 S HB2 4.120 -85 S HB3 4.220 -86 P CA 65.570 -86 P C 179.430 -86 P HA 4.280 -86 P CB 30.270 -86 P HB2 1.110 -86 P HB3 1.890 -86 P CG 27.370 -86 P HG2 1.510 -86 P HG3 1.690 -86 P CD 50.070 -86 P HD2 3.350 -86 P HD3 5.160 -87 H N 115.550 -87 H CA 55.870 -87 H C 177.130 -87 H H 8.370 -87 H HA 5.190 -87 H CB 32.870 -87 H HB2 3.440 -87 H HB3 3.860 -87 H CE1 138.770 -87 H HE1 7.770 -87 H CD2 115.870 -87 H HD2 7.120 -88 Q N 128.150 -88 Q CA 60.470 -88 Q C 179.730 -88 Q H 8.410 -88 Q HA 3.960 -88 Q CB 28.070 -88 Q HB2 2.180 -88 Q HB3 2.500 -88 Q CG 32.770 -88 Q HG2 1.940 -88 Q HG3 2.130 -88 Q NE2 110.400 -88 Q HE21 6.230 -88 Q HE22 6.840 -89 G N 107.550 -89 G CA 45.970 -89 G C 174.430 -89 G H 9.050 -89 G HA2 3.950 -89 G HA3 3.840 -90 A N 121.750 -90 A CA 51.470 -90 A C 177.630 -90 A H 7.560 -90 A HA 4.610 -90 A CB 19.170 -90 A HB 1.610 -91 G N 105.150 -91 G CA 45.070 -91 G C 174.330 -91 G H 7.980 -91 G HA2 4.520 -91 G HA3 3.810 -92 M N 123.250 -92 M CA 57.170 -92 M C 172.230 -92 M H 7.630 -92 M HA 4.690 -92 M CB 30.770 -92 M HB2 1.410 -92 M HB3 2.300 -92 M CG 37.270 -92 M HG2 1.730 -92 M HG3 2.180 -92 M CE 17.970 -92 M HE 0.560 -93 V N 120.750 -93 V CA 59.770 -93 V C 175.030 -93 V H 7.910 -93 V HA 5.140 -93 V CB 36.070 -93 V HB 2.350 -93 V CG2 18.670 -93 V HG2 0.890 -93 V CG1 21.470 -93 V HG1 1.050 -94 G N 112.350 -94 G CA 45.070 -94 G C 171.330 -94 G H 8.320 -94 G HA2 4.460 -94 G HA3 3.000 -95 K N 119.450 -95 K CA 55.470 -95 K C 173.930 -95 K H 8.400 -95 K HA 5.040 -95 K CB 36.570 -95 K HB2 1.560 -95 K HB3 1.610 -95 K CG 24.070 -95 K HG2 1.230 -95 K HG3 1.330 -95 K CD 29.370 -95 K HD2 1.570 -95 K HD3 1.570 -95 K CE 41.670 -95 K HE2 2.820 -95 K HE3 2.820 -96 V N 121.550 -96 V CA 56.670 -96 V C 173.430 -96 V H 9.060 -96 V HA 4.900 -96 V CB 33.370 -96 V HB 1.300 -96 V CG2 23.670 -96 V HG2 0.580 -96 V CG1 19.770 -96 V HG1 0.930 -97 T N 124.150 -97 T CA 61.570 -97 T C 173.030 -97 T H 8.280 -97 T HA 4.980 -97 T CB 70.070 -97 T HB 3.960 -97 T CG2 21.170 -97 T HG2 1.090 -98 V N 128.550 -98 V CA 60.970 -98 V C 176.030 -98 V H 9.290 -98 V HA 4.650 -98 V CB 31.570 -98 V HB 2.480 -98 V CG2 20.970 -98 V HG2 0.600 -98 V CG1 22.870 -98 V HG1 0.690 -99 N N 131.950 -99 N CA 55.170 -99 N H 8.700 -99 N HA 4.550 -99 N CB 41.670 -99 N HB2 2.630 -99 N HB3 2.710 -99 N ND2 111.600 -99 N HD21 6.750 -99 N HD22 7.470 - -S2 -1 0.74830651943 I -2 0.768559123833 D -3 0.798568772477 V -4 0.833463428413 L -5 0.848598374685 L -6 0.861692304743 G -7 0.859376642277 A -8 0.853380190975 D -9 0.815319331136 D -10 0.806613972894 G -11 0.810407070756 S -12 0.839215945342 L -13 0.844705505381 A -14 0.844257047601 F -15 0.846222164742 V -16 0.858418589443 P -17 0.863042546559 S -18 0.880910550885 E -19 0.894555143059 F -20 0.907223557895 S -21 0.885347767668 I -22 0.837429751934 S -23 0.793633233648 P -24 0.762872395687 G -25 0.739067668366 E -26 0.71338897194 K -27 0.713559671725 I -28 0.742948258225 V -29 0.795251079671 F -30 0.84073705283 K -31 0.866422545621 N -32 0.877656836736 N -33 0.88565732625 A -34 0.904455521548 G -35 0.927496804533 F -36 0.928950042437 P -37 0.917950633865 H -38 0.893760718647 N -39 0.852922552512 I -40 0.791066447679 V -41 0.750940048556 F -42 0.751511926632 D -43 0.787604933832 E -44 0.827364233624 D -45 0.841734734779 S -46 0.833714228135 I -47 0.772868651621 P -48 0.72651623088 S -49 0.71069806861 G -50 0.755116152051 V -51 0.805630964422 D -52 0.83435930432 A -53 0.845418706917 S -54 0.857580611752 K -55 0.872816841725 I -56 0.840410415366 S -57 0.798480124021 M -58 0.75559568435 S -59 0.755099587848 E -60 0.756992112535 E -61 0.773570516631 D -62 0.782651574038 L -63 0.791810329226 L -64 0.810241206107 N -65 0.821794242554 A -66 0.830630588723 K -67 0.83087055706 G -68 0.841850792527 E -69 0.873516333341 T -70 0.889714360789 F -71 0.900296433787 E -72 0.886759809564 V -73 0.854317751517 A -74 0.780795053177 L -75 0.716661313505 S -76 0.710361716829 N -77 0.741920888177 K -78 0.798953546809 G -79 0.820663451418 E -80 0.851992290284 Y -81 0.87969505094 S -82 0.909110939788 F -83 0.927602623705 Y -84 0.931025289347 C -85 0.922923078916 S -86 0.906514450154 P -87 0.883173449184 H -88 0.859724116837 Q -89 0.787496295933 G -90 0.776787077598 A -91 0.785408412154 G -92 0.859383170702 M -93 0.8861667381 V -94 0.90117783364 G -95 0.904069303824 K -96 0.905969935934 V -97 0.882220385526 T -98 0.860705461189 V -99 0.84236243187 N - -pH -7.00 diff --git a/train_model/shifts/R092_bmr5206.tab b/train_model/shifts/R092_bmr5206.tab deleted file mode 100644 index 514946e..0000000 --- a/train_model/shifts/R092_bmr5206.tab +++ /dev/null @@ -1,873 +0,0 @@ -DATA SEQUENCE MSELEKAMVALIDVFHQYSGREHKLKKSELKELINNELSHFLEEIKEQEVVDKVMETLDNDGDGECDFQEFMAFVAMVTTACHEFFEHE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -0 M HB2 2.200 -0 M HB3 1.940 -0 M HG2 2.580 -0 M HG3 2.350 -0 M C 176.040 -0 M CA 54.940 -0 M CB 35.550 -0 M CG 32.070 -1 S H 9.860 -1 S HA 4.750 -1 S HB2 5.030 -1 S HB3 4.250 -1 S C 174.650 -1 S CA 57.380 -1 S CB 65.060 -1 S N 121.250 -2 E H 9.360 -2 E HA 4.170 -2 E HB2 2.210 -2 E HG2 2.530 -2 E C 177.900 -2 E CA 59.410 -2 E CB 29.320 -2 E CG 36.270 -2 E N 119.430 -3 L H 8.530 -3 L HB2 2.170 -3 L HB3 1.850 -3 L HD1 1.180 -3 L HD2 1.050 -3 L C 177.870 -3 L CA 57.840 -3 L CB 42.160 -3 L CD1 24.270 -3 L CD2 26.270 -3 L N 119.350 -4 E H 8.250 -4 E C 179.000 -4 E CA 59.360 -4 E CB 29.650 -4 E N 118.900 -5 K H 8.700 -5 K HA 3.930 -5 K HB2 1.940 -5 K HG2 1.730 -5 K HG3 1.470 -5 K HD2 1.730 -5 K HE2 2.970 -5 K C 179.660 -5 K CA 59.860 -5 K CB 32.590 -5 K CG 26.270 -5 K CD 29.570 -5 K CE 41.770 -5 K N 116.220 -6 A H 8.100 -6 A HA 4.210 -6 A HB 1.760 -6 A CA 55.000 -6 A CB 18.130 -6 A N 122.680 -7 M C 179.000 -8 V H 8.100 -8 V HA 3.600 -8 V HB 2.200 -8 V HG1 1.160 -8 V HG2 1.010 -8 V C 177.880 -8 V CA 66.840 -8 V CB 31.600 -8 V CG1 22.970 -8 V CG2 21.470 -8 V N 116.230 -9 A H 8.250 -9 A HA 4.340 -9 A HB 1.660 -9 A C 180.120 -9 A CA 55.300 -9 A CB 18.280 -9 A N 122.180 -10 L H 8.040 -10 L HA 3.990 -10 L HB2 2.600 -10 L HB3 1.620 -10 L HG 2.430 -10 L HD1 0.940 -10 L HD2 0.940 -10 L C 178.830 -10 L CA 58.570 -10 L CB 42.090 -10 L CG 25.970 -10 L CD1 24.270 -10 L CD2 25.870 -10 L N 116.200 -11 I H 7.510 -11 I HA 3.710 -11 I HB 2.060 -11 I HG2 0.840 -11 I CA 65.460 -11 I CB 38.890 -11 I CG2 17.870 -11 I N 117.400 -12 D H 8.940 -12 D HA 4.530 -12 D HB2 2.940 -12 D HB3 2.900 -12 D C 179.830 -12 D CA 57.550 -12 D CB 40.930 -12 D N 120.370 -13 V H 9.110 -13 V HA 3.870 -13 V HB 2.420 -13 V HG1 1.350 -13 V HG2 1.330 -13 V CA 66.450 -13 V CB 31.140 -13 V CG1 23.170 -13 V CG2 21.970 -13 V N 119.480 -14 F H 7.870 -14 F HA 3.550 -14 F HB2 3.260 -14 F HB3 2.870 -14 F HD1 6.110 -14 F HE1 6.980 -14 F HZ 7.410 -14 F CA 62.860 -14 F CB 39.000 -14 F N 118.500 -15 H H 8.280 -15 H HA 4.870 -15 H HB2 3.320 -15 H C 178.100 -15 H CA 58.070 -15 H CB 28.630 -15 H N 115.730 -16 Q H 8.460 -16 Q HA 3.950 -16 Q HB2 2.350 -16 Q HB3 2.100 -16 Q HG2 2.350 -16 Q HG3 2.250 -16 Q HE21 7.240 -16 Q HE22 6.800 -16 Q C 177.700 -16 Q CA 58.390 -16 Q CB 27.920 -16 Q CG 33.670 -16 Q N 121.270 -16 Q NE2 111.200 -17 Y H 7.280 -17 Y HA 4.100 -17 Y HB2 2.710 -17 Y HB3 2.520 -17 Y HD1 7.380 -17 Y HE1 6.730 -17 Y CA 60.790 -17 Y CB 39.980 -17 Y N 114.780 -18 S H 9.040 -18 S HB2 3.140 -18 S HB3 2.270 -18 S C 177.420 -18 S CB 60.870 -18 S N 114.490 -19 G H 7.690 -19 G HA2 4.080 -19 G HA3 3.880 -19 G C 173.720 -19 G CA 45.490 -19 G N 109.610 -20 R H 7.170 -20 R HA 3.980 -20 R HB2 2.230 -20 R HB3 2.020 -20 R HG2 1.940 -20 R HG3 1.710 -20 R HD2 3.330 -20 R HD3 3.270 -20 R C 177.420 -20 R CA 59.530 -20 R CB 30.720 -20 R CG 27.970 -20 R CD 43.570 -20 R N 120.360 -21 E H 9.490 -21 E HA 4.630 -21 E HB2 2.010 -21 E HB3 1.760 -21 E HG2 2.210 -21 E HG3 2.100 -21 E CA 54.520 -21 E CB 34.740 -21 E CG 36.670 -21 E N 115.720 -25 H H 9.570 -25 H HA 4.900 -25 H HB2 3.700 -25 H HB3 3.340 -25 H C 173.380 -25 H CA 55.110 -25 H CB 30.280 -25 H N 117.940 -26 K H 7.140 -26 K HA 5.130 -26 K HB2 1.800 -26 K HB3 1.730 -26 K HD2 1.720 -26 K HE2 3.130 -26 K HE3 2.990 -26 K C 175.030 -26 K CA 55.200 -26 K CB 38.890 -26 K CD 29.870 -26 K CE 41.370 -26 K N 113.990 -27 L H 9.580 -27 L HA 5.140 -27 L HB2 2.110 -27 L HB3 1.260 -27 L HG 1.320 -27 L HD1 0.810 -27 L HD2 0.320 -27 L C 176.000 -27 L CA 52.530 -27 L CB 43.410 -27 L CG 25.070 -27 L CD1 27.970 -27 L CD2 24.570 -27 L N 125.070 -28 K H 9.720 -28 K HA 4.670 -28 K HB2 1.600 -28 K HG2 1.630 -28 K C 177.800 -28 K CA 54.800 -28 K CB 33.060 -28 K N 123.500 -29 K H 9.060 -29 K HA 3.660 -29 K HB2 1.980 -29 K HB3 1.830 -29 K HG2 1.290 -29 K HD2 1.830 -29 K C 177.760 -29 K CA 62.150 -29 K CB 32.590 -29 K CG 27.570 -29 K CD 29.570 -29 K N 120.810 -30 S H 8.170 -30 S HA 4.720 -30 S HB2 4.070 -30 S HB3 3.920 -30 S C 177.190 -30 S CA 60.720 -30 S CB 60.770 -30 S N 110.200 -31 E H 6.630 -31 E HA 4.170 -31 E HB2 2.330 -31 E HB3 2.070 -31 E HG2 2.540 -31 E HG3 2.380 -31 E CA 58.910 -31 E CB 31.270 -31 E CG 36.570 -31 E N 122.610 -32 L H 8.520 -32 L HA 4.240 -32 L HB2 1.960 -32 L HB3 1.250 -32 L HG 1.440 -32 L HD1 0.730 -32 L HD2 0.730 -32 L C 177.480 -32 L CA 57.350 -32 L CB 42.810 -32 L CG 26.770 -32 L CD1 22.070 -32 L CD2 26.870 -32 L N 119.620 -33 K H 8.390 -33 K HA 3.700 -33 K HB2 2.010 -33 K HB3 1.880 -33 K HG2 1.410 -33 K HG3 1.380 -33 K HD2 0.660 -33 K HE2 2.940 -33 K C 177.310 -33 K CA 59.970 -33 K CB 32.110 -33 K CG 24.370 -33 K CD 29.570 -33 K CE 41.770 -33 K N 117.570 -34 E H 7.420 -34 E HA 4.030 -34 E HB2 2.320 -34 E HG2 2.600 -34 E C 178.100 -34 E CA 59.170 -34 E CB 28.970 -34 E CG 36.270 -34 E N 115.760 -35 L H 7.980 -35 L HB2 1.620 -35 L HB3 1.060 -35 L HG 1.080 -35 L HD1 0.820 -35 L HD2 0.690 -35 L C 179.230 -35 L CA 59.330 -35 L CB 41.750 -35 L CG 27.670 -35 L CD1 24.270 -35 L CD2 27.670 -35 L N 122.660 -36 I H 8.430 -36 I HA 3.450 -36 I HB 1.380 -36 I HG12 1.920 -36 I HG13 1.010 -36 I HG2 1.010 -36 I HD1 0.740 -36 I C 178.500 -36 I CA 66.710 -36 I CB 38.150 -36 I CG1 30.270 -36 I CG2 16.470 -36 I CD1 13.670 -36 I N 120.360 -37 N H 8.360 -37 N HA 4.540 -37 N HB2 2.840 -37 N HD21 7.510 -37 N HD22 7.120 -37 N C 177.430 -37 N CA 54.810 -37 N CB 37.480 -37 N N 116.670 -37 N ND2 106.500 -38 N H 8.210 -38 N HA 4.850 -38 N HB2 3.330 -38 N HB3 2.840 -38 N HD21 8.120 -38 N HD22 7.140 -38 N C 177.130 -38 N CA 54.880 -38 N CB 40.600 -38 N N 113.440 -38 N ND2 113.200 -39 E H 8.630 -39 E HA 5.040 -39 E HB2 1.960 -39 E HG2 2.640 -39 E C 178.590 -39 E CA 55.270 -39 E CB 30.670 -39 E N 113.300 -40 L H 7.700 -40 L HA 5.370 -40 L HB2 2.090 -40 L HB3 2.020 -40 L HG 1.610 -40 L HD1 1.050 -40 L HD2 1.050 -40 L C 175.830 -40 L CA 53.620 -40 L CB 42.390 -40 L CG 26.770 -40 L CD1 26.770 -40 L CD2 24.970 -40 L N 119.500 -41 S H 7.440 -41 S HA 4.460 -41 S HB2 3.940 -41 S HB3 3.880 -41 S C 175.830 -41 S CA 60.250 -41 S CB 64.620 -41 S N 113.440 -42 H H 9.920 -42 H HA 4.550 -42 H HB2 3.220 -42 H HB3 2.880 -42 H CA 58.170 -42 H CB 28.010 -42 H N 119.880 -43 F H 7.810 -43 F HA 4.730 -43 F HB2 3.250 -43 F HB3 2.940 -43 F C 175.300 -43 F CA 57.260 -43 F CB 40.530 -43 F N 117.120 -44 L H 8.380 -44 L HA 4.660 -44 L HB2 1.750 -44 L HB3 1.630 -44 L HG 1.640 -44 L HD1 1.090 -44 L HD2 1.020 -44 L C 176.150 -44 L CA 53.320 -44 L CB 43.870 -44 L CG 27.270 -44 L CD1 26.270 -44 L CD2 22.870 -44 L N 118.090 -45 E H 7.950 -45 E HA 4.090 -45 E HB2 2.020 -45 E HG2 2.380 -45 E C 175.780 -45 E CA 56.580 -45 E CB 30.270 -45 E CG 36.270 -45 E N 119.440 -46 E H 8.100 -46 E HA 4.070 -46 E HB2 2.010 -46 E HB3 1.860 -46 E HG2 2.200 -46 E HG3 2.010 -46 E CA 56.360 -46 E CB 30.550 -46 E CG 35.870 -46 E N 121.260 -47 I H 9.590 -47 I HA 4.090 -47 I HB 1.860 -47 I HG12 1.850 -47 I HG2 0.900 -47 I HD1 0.880 -47 I C 176.550 -47 I CA 61.930 -47 I CB 38.150 -47 I CG1 26.870 -47 I CG2 18.570 -47 I CD1 14.170 -47 I N 124.940 -48 K H 9.030 -48 K HA 4.460 -48 K HB2 1.980 -48 K HB3 1.810 -48 K HG2 1.410 -48 K HD2 1.730 -48 K HE2 3.040 -48 K C 176.110 -48 K CA 56.210 -48 K CB 34.220 -48 K CG 24.670 -48 K CD 29.070 -48 K CE 41.870 -48 K N 124.800 -49 E H 7.580 -49 E HA 4.630 -49 E HB2 2.350 -49 E HB3 2.020 -49 E HG2 2.350 -49 E CA 55.360 -49 E CB 31.580 -49 E CG 35.970 -49 E N 117.590 -50 Q H 8.980 -50 Q HA 3.870 -50 Q HB2 2.240 -50 Q HB3 2.050 -50 Q HG2 2.470 -50 Q HE21 8.010 -50 Q HE22 6.510 -50 Q C 177.180 -50 Q CA 58.100 -50 Q CB 28.280 -50 Q CG 32.970 -50 Q N 124.540 -50 Q NE2 113.500 -51 E H 9.320 -51 E HA 4.200 -51 E HB2 2.140 -51 E HB3 2.040 -51 E HG2 2.410 -51 E C 178.560 -51 E CA 59.400 -51 E CB 29.050 -51 E CG 36.670 -51 E N 116.690 -52 V H 7.280 -52 V HA 3.810 -52 V HB 2.330 -52 V HG1 1.160 -52 V HG2 1.060 -52 V C 177.590 -52 V CA 65.750 -52 V CB 31.340 -52 V CG1 22.370 -52 V CG2 21.070 -52 V N 117.580 -53 V H 7.330 -53 V HA 3.580 -53 V HB 2.230 -53 V HG1 1.050 -53 V HG2 1.050 -53 V C 177.280 -53 V CA 66.090 -53 V CB 31.320 -53 V CG1 23.170 -53 V CG2 21.270 -53 V N 118.530 -54 D H 8.410 -54 D HA 4.210 -54 D HB2 2.840 -54 D HB3 2.740 -54 D C 178.670 -54 D CA 57.690 -54 D CB 39.730 -54 D N 119.720 -55 K H 7.640 -55 K HA 4.160 -55 K HB2 2.050 -55 K HG2 1.610 -55 K HD2 1.770 -55 K HD3 1.600 -55 K HE2 3.030 -55 K C 179.670 -55 K CA 58.280 -55 K CB 31.810 -55 K CG 24.570 -55 K CD 28.370 -55 K CE 41.770 -55 K N 119.940 -56 V H 8.490 -56 V HA 3.560 -56 V HB 2.100 -56 V HG1 1.070 -56 V HG2 0.740 -56 V C 178.270 -56 V CA 66.710 -56 V CB 31.490 -56 V CG1 22.070 -56 V CG2 21.270 -56 V N 121.700 -57 M H 8.500 -57 M HA 4.240 -57 M HB2 2.200 -57 M HB3 1.850 -57 M HG2 2.490 -57 M HE 2.010 -57 M C 177.290 -57 M CA 57.610 -57 M CB 30.710 -57 M CE 17.970 -57 M N 117.590 -58 E H 8.100 -58 E HA 4.050 -58 E HB2 2.190 -58 E HG2 2.460 -58 E HG3 2.350 -58 E C 178.640 -58 E CA 58.970 -58 E CB 29.500 -58 E CG 36.270 -58 E N 116.660 -59 T H 7.690 -59 T HA 4.030 -59 T HB 4.460 -59 T HG2 1.320 -59 T C 175.290 -59 T CA 65.850 -59 T CB 68.580 -59 T CG2 20.770 -59 T N 113.340 -60 L H 7.810 -60 L HA 4.320 -60 L HB2 1.710 -60 L HB3 1.550 -60 L HG 1.990 -60 L HD1 0.840 -60 L HD2 0.610 -60 L C 178.060 -60 L CA 55.880 -60 L CB 43.040 -60 L CG 26.570 -60 L CD1 22.270 -60 L CD2 24.670 -60 L N 119.060 -61 D H 8.140 -61 D HA 4.540 -61 D HB2 2.870 -61 D HB3 2.490 -61 D C 176.320 -61 D CA 54.190 -61 D CB 40.130 -61 D N 115.740 -62 N H 9.190 -62 N HA 4.790 -62 N HB2 2.940 -62 N HD21 7.700 -62 N HD22 6.870 -62 N C 176.350 -62 N CA 54.380 -62 N CB 40.320 -62 N N 126.410 -62 N ND2 112.200 -63 D H 8.370 -63 D HA 4.710 -63 D HB2 3.090 -63 D HB3 2.700 -63 D C 177.990 -63 D CA 53.150 -63 D CB 39.830 -63 D N 116.040 -64 G H 7.750 -64 G HA2 4.040 -64 G HA3 3.870 -64 G C 175.260 -64 G CA 47.300 -64 G N 108.320 -65 D H 8.420 -65 D HA 4.560 -65 D HB2 3.120 -65 D HB3 2.650 -65 D C 177.420 -65 D CA 53.500 -65 D CB 40.010 -65 D N 119.890 -66 G H 10.120 -66 G HA2 4.100 -66 G HA3 3.480 -66 G C 172.760 -66 G CA 45.650 -66 G N 112.500 -67 E H 7.950 -67 E HA 4.820 -67 E HB2 2.210 -67 E HB3 1.500 -67 E HG2 2.090 -67 E C 175.270 -67 E CA 55.030 -67 E CB 34.200 -67 E CG 36.770 -67 E N 117.580 -68 C H 9.510 -68 C HA 5.730 -68 C HB2 3.310 -68 C HB3 2.500 -68 C C 174.830 -68 C CA 56.590 -68 C CB 27.630 -68 C N 124.000 -69 D H 10.010 -69 D HA 5.190 -69 D HB2 3.620 -69 D HB3 2.980 -69 D C 175.650 -69 D CA 52.910 -69 D CB 40.450 -69 D N 131.120 -70 F H 9.020 -70 F HA 3.200 -70 F HB2 2.490 -70 F HB3 2.370 -70 F HD1 6.140 -70 F HE1 6.940 -70 F HZ 7.410 -70 F C 176.870 -70 F CA 62.820 -70 F CB 39.120 -70 F N 117.610 -71 Q H 7.950 -71 Q HA 3.730 -71 Q HB2 2.250 -71 Q HG2 2.480 -71 Q HE21 7.570 -71 Q HE22 6.870 -71 Q C 179.640 -71 Q CA 59.500 -71 Q CB 28.150 -71 Q CG 34.470 -71 Q N 118.050 -71 Q NE2 112.100 -72 E H 8.940 -72 E HA 4.150 -72 E HB2 2.230 -72 E HG2 2.900 -72 E HG3 2.600 -72 E C 179.760 -72 E CA 58.330 -72 E CB 29.760 -72 E CG 37.470 -72 E N 121.770 -73 F H 8.810 -73 F HA 4.200 -73 F HB2 3.230 -73 F HB3 3.000 -73 F C 176.960 -73 F CA 60.270 -73 F CB 39.240 -73 F N 121.750 -74 M H 8.350 -74 M HA 4.060 -74 M C 178.960 -74 M CA 55.730 -74 M CB 29.960 -74 M N 118.960 -75 A H 7.570 -75 A HA 4.080 -75 A HB 1.560 -75 A C 180.190 -75 A CA 55.340 -75 A CB 17.520 -75 A N 122.040 -76 F H 7.500 -76 F HA 4.430 -76 F HB2 3.480 -76 F HB3 3.340 -76 F C 176.660 -76 F CA 59.600 -76 F CB 38.380 -76 F N 120.330 -77 V H 8.500 -77 V HA 2.980 -77 V HB 1.930 -77 V HG1 0.720 -77 V HG2 0.340 -77 V C 179.780 -77 V CA 66.530 -77 V CB 31.190 -77 V CG1 20.470 -77 V CG2 23.070 -77 V N 118.990 -78 A H 8.560 -78 A HA 3.930 -78 A HB 1.420 -78 A C 179.490 -78 A CA 55.730 -78 A CB 17.840 -78 A N 123.610 -79 M H 8.020 -79 M HA 4.090 -79 M HB2 2.380 -79 M HB3 2.280 -79 M HG2 2.830 -79 M HG3 2.640 -79 M HE 2.130 -79 M C 178.850 -79 M CA 59.460 -79 M CB 32.520 -79 M CG 31.370 -79 M CE 16.670 -79 M N 120.350 -80 V H 8.370 -80 V HA 3.520 -80 V HB 1.690 -80 V HG1 0.800 -80 V HG2 0.460 -80 V CA 66.310 -80 V CB 31.710 -80 V CG1 22.070 -80 V CG2 22.070 -80 V N 119.570 -81 T H 8.670 -81 T HA 4.270 -81 T HB 4.270 -81 T HG2 1.520 -81 T CA 68.220 -81 T CB 68.600 -81 T CG2 22.870 -81 T N 116.180 -82 T H 8.120 -82 T HA 4.050 -82 T HB 4.410 -82 T HG2 1.350 -82 T C 176.430 -82 T CA 67.510 -82 T CB 68.230 -82 T CG2 21.870 -82 T N 116.670 -83 A H 7.870 -83 A HA 4.230 -83 A HB 1.570 -83 A CA 54.990 -83 A CB 17.660 -83 A N 124.520 -84 C H 8.310 -84 C HA 4.080 -84 C HB2 2.860 -84 C HB3 2.670 -84 C CA 61.920 -84 C CB 26.330 -84 C N 116.270 -85 H H 8.250 -85 H HA 4.070 -85 H HB2 3.240 -85 H HB3 2.790 -85 H C 176.280 -85 H CA 59.760 -85 H CB 28.900 -85 H N 118.650 -86 E H 7.910 -86 E HA 3.910 -86 E HB2 1.970 -86 E HG2 2.270 -86 E C 177.850 -86 E CA 58.360 -86 E CB 29.210 -86 E CG 36.170 -86 E N 116.690 -87 F H 7.750 -87 F HA 4.330 -87 F HB2 2.970 -87 F HD1 6.950 -87 F C 176.780 -87 F CA 59.080 -87 F CB 38.850 -87 F N 117.130 -88 F H 7.850 -88 F HA 4.430 -88 F HB2 3.230 -88 F HB3 2.960 -88 F HD1 7.280 -88 F C 176.230 -88 F CA 58.510 -88 F CB 39.150 -88 F N 117.100 -89 E H 7.780 -89 E HA 4.160 -89 E HB2 1.930 -89 E HB3 1.800 -89 E HG2 2.090 -89 E C 175.790 -89 E CA 56.480 -89 E CB 29.890 -89 E CG 35.770 -89 E N 119.430 -90 H H 7.910 -90 H HA 4.630 -90 H HB2 3.250 -90 H HB3 3.200 -90 H C 173.830 -90 H CA 55.090 -90 H CB 29.660 -90 H N 118.420 -91 E H 8.170 -91 E HA 4.120 -91 E HB2 2.080 -91 E HB3 1.930 -91 E HG2 2.260 -91 E CA 58.100 -91 E CB 30.830 -91 E CG 36.470 -91 E N 126.800 - -S2 -26 0.925777694194 K -49 0.760925796797 E -61 0.745904658016 D -63 0.736410230243 D -64 0.744388750748 G -89 0.702194589934 E - -pH -7.05 diff --git a/train_model/shifts/R093_bmr5211.tab b/train_model/shifts/R093_bmr5211.tab deleted file mode 100644 index cdd7f95..0000000 --- a/train_model/shifts/R093_bmr5211.tab +++ /dev/null @@ -1,1547 +0,0 @@ -DATA SEQUENCE MDAVAVYHGKISRETGEKLLLATGLDGSYLLRDSESVPGVYCLCVLYHGYIYTYRVSQTETGSWSAETAPGVHKRYFRKIKNLISAFQKPDQGIVIPLQYPVEKKSSARSTQGTTGIREDPDVCLKA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 M N 118.760 -2 D N 124.530 -2 D H 7.060 -2 D CA 54.170 -2 D HA 4.580 -2 D CB 41.220 -2 D HB3 2.500 -2 D HB2 2.690 -2 D C 174.800 -3 A N 123.420 -3 A H 8.340 -3 A CA 52.630 -3 A HA 4.230 -3 A CB 18.240 -3 A HB 1.350 -3 A C 177.260 -4 V N 118.980 -4 V H 7.920 -4 V CA 60.700 -4 V HA 4.290 -4 V CB 33.440 -4 V HB 2.050 -4 V CG2 20.430 -4 V HG2 0.700 -4 V CG1 22.410 -4 V HG1 0.770 -4 V C 176.970 -5 A N 122.740 -5 A H 7.870 -5 A CA 55.140 -5 A HA 4.210 -5 A CB 18.740 -5 A HB 1.460 -5 A C 178.300 -6 V N 103.500 -6 V H 7.120 -6 V CA 60.440 -6 V HA 4.640 -6 V CB 31.370 -6 V HB 2.730 -6 V CG2 18.530 -6 V HG2 0.900 -6 V CG1 22.280 -6 V HG1 0.750 -6 V C 174.630 -7 Y N 123.180 -7 Y H 7.850 -7 Y CA 55.890 -7 Y HA 5.540 -7 Y CB 38.110 -7 Y HB3 2.750 -7 Y HB2 3.270 -7 Y CD1 132.240 -7 Y HD1 7.050 -7 Y CE1 118.770 -7 Y HE1 7.060 -7 Y CE2 118.770 -7 Y HE2 7.060 -7 Y CD2 132.240 -7 Y HD2 7.050 -7 Y C 175.530 -8 H N 127.420 -8 H H 9.190 -8 H CA 57.200 -8 H HA 4.060 -8 H CB 33.660 -8 H HB3 2.610 -8 H HB2 3.270 -8 H C 174.960 -9 G N 105.230 -9 G H 5.600 -9 G CA 46.210 -9 G HA3 3.390 -9 G HA2 3.680 -9 G C 174.640 -10 K N 128.080 -10 K H 8.560 -10 K CA 56.270 -10 K HA 4.570 -10 K CB 30.630 -10 K HB3 1.710 -10 K HB2 1.980 -10 K CG 25.320 -10 K HG3 1.480 -10 K HG2 1.400 -10 K CD 29.430 -10 K HD3 1.830 -10 K HD2 1.740 -10 K CE 42.200 -10 K HE3 3.040 -10 K HE2 3.060 -10 K C 176.820 -11 I N 116.480 -11 I H 7.460 -11 I CA 59.630 -11 I HA 4.690 -11 I CB 40.800 -11 I HB 1.760 -11 I CG1 25.860 -11 I HG13 0.730 -11 I HG12 1.420 -11 I CD1 14.460 -11 I HD1 0.590 -11 I CG2 18.330 -11 I HG2 1.090 -11 I C 175.630 -12 S N 117.610 -12 S H 8.710 -12 S CA 57.060 -12 S HA 4.370 -12 S CB 65.370 -12 S HB3 4.540 -12 S HB2 4.060 -12 S C 174.670 -13 R N 121.990 -13 R H 9.030 -13 R CA 59.310 -13 R HA 3.830 -13 R CB 30.630 -13 R HB3 1.980 -13 R HB2 1.980 -13 R CG 26.340 -13 R HG3 1.500 -13 R HG2 1.610 -13 R CD 43.420 -13 R HD3 3.330 -13 R HD2 3.330 -13 R C 179.920 -14 E N 119.210 -14 E H 8.950 -14 E CA 59.940 -14 E HA 3.840 -14 E CB 29.670 -14 E HB3 1.930 -14 E HB2 2.070 -14 E CG 36.880 -14 E HG3 2.250 -14 E HG2 2.250 -14 E C 178.090 -15 T N 119.080 -15 T H 8.210 -15 T CA 67.690 -15 T HA 4.290 -15 T CB 66.970 -15 T HB 3.810 -15 T CG2 22.370 -15 T HG2 1.200 -15 T C 176.350 -16 G N 107.700 -16 G H 8.320 -16 G CA 47.630 -16 G HA3 3.420 -16 G HA2 3.720 -16 G C 174.640 -17 E N 117.910 -17 E H 7.960 -17 E CA 59.420 -17 E HA 3.740 -17 E CB 29.500 -17 E HB3 2.310 -17 E HB2 1.790 -17 E CG 35.570 -17 E HG3 1.860 -17 E HG2 2.580 -17 E C 178.330 -18 K N 117.260 -18 K H 8.000 -18 K CA 59.900 -18 K HA 3.830 -18 K CB 32.250 -18 K HB3 1.900 -18 K HB2 1.900 -18 K CG 25.510 -18 K HG3 1.390 -18 K HG2 1.390 -18 K CD 29.370 -18 K HD3 1.660 -18 K HD2 1.660 -18 K CE 41.800 -18 K HE3 2.900 -18 K HE2 2.900 -18 K C 180.170 -19 L N 119.660 -19 L H 8.340 -19 L CA 57.570 -19 L HA 3.940 -19 L CB 42.830 -19 L HB3 1.740 -19 L HB2 1.020 -19 L CG 26.780 -19 L HG 1.750 -19 L CD1 26.420 -19 L HD1 0.580 -19 L CD2 22.660 -19 L HD2 0.790 -19 L C 179.790 -20 L N 116.570 -20 L H 7.490 -20 L CA 57.380 -20 L HA 4.130 -20 L CB 41.640 -20 L HB3 1.900 -20 L HB2 1.250 -20 L CG 26.640 -20 L HG 1.760 -20 L CD1 27.140 -20 L HD1 0.750 -20 L CD2 23.020 -20 L HD2 0.660 -20 L C 179.780 -21 L N 121.420 -21 L H 8.960 -21 L CA 58.070 -21 L HA 3.850 -21 L CB 41.730 -21 L HB3 1.420 -21 L HB2 1.720 -21 L CG 27.360 -21 L HG 1.650 -21 L CD1 25.560 -21 L HD1 0.730 -21 L CD2 23.070 -21 L HD2 0.720 -21 L C 179.840 -22 A N 118.620 -22 A H 7.710 -22 A CA 54.180 -22 A HA 4.070 -22 A CB 18.460 -22 A HB 1.470 -22 A C 179.460 -23 T N 108.540 -23 T H 7.440 -23 T CA 64.220 -23 T HA 4.090 -23 T CB 69.490 -23 T HB 4.150 -23 T CG2 21.470 -23 T HG2 1.450 -23 T C 176.990 -24 G N 106.050 -24 G H 7.300 -24 G CA 46.550 -24 G HA3 3.740 -24 G HA2 3.920 -24 G C 173.440 -25 L N 120.730 -25 L H 7.390 -25 L CA 52.950 -25 L HA 4.670 -25 L CB 43.990 -25 L HB3 1.120 -25 L HB2 1.120 -25 L CG 25.800 -25 L HG 1.270 -25 L CD1 24.100 -25 L HD1 0.290 -25 L CD2 23.380 -25 L HD2 0.440 -25 L C 175.770 -26 D N 128.090 -26 D H 8.890 -26 D CA 55.730 -26 D HA 4.650 -26 D CB 40.570 -26 D HB3 2.810 -26 D HB2 2.810 -26 D C 177.770 -27 G N 108.390 -27 G H 9.950 -27 G CA 45.290 -27 G HA3 3.710 -27 G HA2 4.630 -27 G C 176.520 -28 S N 121.320 -28 S H 8.320 -28 S CA 59.050 -28 S HA 6.370 -28 S CB 63.680 -28 S HB3 3.990 -28 S HB2 3.990 -28 S C 173.740 -29 Y N 118.340 -29 Y H 8.270 -29 Y CA 55.990 -29 Y HA 6.270 -29 Y CB 43.600 -29 Y HB3 2.890 -29 Y HB2 2.890 -29 Y CD1 133.550 -29 Y HD1 7.460 -29 Y CE1 117.730 -29 Y HE1 6.520 -29 Y CE2 117.730 -29 Y HE2 6.520 -29 Y CD2 132.260 -29 Y HD2 6.530 -29 Y C 171.890 -30 L N 111.890 -30 L H 8.830 -30 L CA 54.190 -30 L HA 4.740 -30 L CB 44.250 -30 L HB3 1.850 -30 L HB2 2.220 -30 L CG 26.160 -30 L HG 1.600 -30 L CD1 24.050 -30 L HD1 0.640 -30 L CD2 27.790 -30 L HD2 0.310 -30 L C 173.800 -31 L N 121.740 -31 L H 8.940 -31 L CA 53.260 -31 L HA 5.800 -31 L CB 48.140 -31 L HB3 1.320 -31 L HB2 1.860 -31 L CG 27.360 -31 L HG 1.650 -31 L CD1 24.880 -31 L HD1 0.850 -31 L CD2 26.400 -31 L HD2 0.610 -31 L C 174.350 -32 R N 120.870 -32 R H 8.970 -32 R CA 53.760 -32 R HA 5.420 -32 R CB 33.740 -32 R HB3 2.200 -32 R HB2 1.650 -32 R CG 26.340 -32 R HG3 1.500 -32 R HG2 1.610 -32 R CD 42.630 -32 R HD3 3.200 -32 R HD2 2.570 -32 R C 174.000 -33 D N 124.630 -33 D H 8.690 -33 D CA 55.960 -33 D HA 4.760 -33 D CB 40.120 -33 D HB3 2.760 -33 D HB2 2.600 -33 D C 177.290 -34 S N 116.390 -34 S H 8.320 -34 S CA 57.850 -34 S HA 4.840 -34 S CB 63.690 -34 S HB3 3.990 -34 S HB2 3.850 -34 S C 176.930 -35 E N 130.490 -35 E H 11.360 -35 E CA 57.880 -35 E HA 4.310 -35 E CB 31.010 -35 E HB3 2.150 -35 E HB2 2.250 -35 E CG 37.550 -35 E HG3 2.420 -35 E HG2 2.520 -35 E C 177.790 -36 S N 112.490 -36 S H 8.310 -36 S CA 59.320 -36 S HA 4.570 -36 S CB 64.990 -36 S HB3 3.790 -36 S HB2 3.790 -36 S C 174.360 -37 V N 124.080 -37 V H 7.960 -37 V CA 59.380 -37 V HA 4.500 -37 V CB 33.310 -37 V HB 1.900 -37 V CG2 20.380 -37 V HG2 0.790 -37 V CG1 22.140 -37 V HG1 0.890 -38 P CA 63.520 -38 P HA 4.360 -38 P CB 31.790 -38 P HB3 1.900 -38 P HB2 2.320 -38 P CG 27.740 -38 P HG3 2.080 -38 P HG2 2.080 -38 P CD 50.500 -38 P HD3 3.890 -38 P HD2 3.640 -38 P C 177.920 -39 G N 111.220 -39 G H 8.530 -39 G CA 45.420 -39 G HA3 3.690 -39 G HA2 4.210 -39 G C 173.150 -40 V N 119.780 -40 V H 7.440 -40 V CA 61.020 -40 V HA 4.620 -40 V CB 33.310 -40 V HB 2.150 -40 V CG2 23.390 -40 V HG2 0.950 -40 V CG1 21.830 -40 V HG1 1.110 -40 V C 174.640 -41 Y N 124.550 -41 Y H 9.310 -41 Y CA 56.600 -41 Y HA 5.220 -41 Y CB 41.470 -41 Y HB3 2.720 -41 Y HB2 3.000 -41 Y CD1 132.300 -41 Y HD1 7.130 -41 Y CE1 118.430 -41 Y HE1 6.910 -41 Y CE2 118.430 -41 Y HE2 6.910 -41 Y CD2 132.300 -41 Y HD2 7.130 -41 Y C 174.460 -42 C N 118.980 -42 C H 9.940 -42 C CA 57.470 -42 C HA 5.070 -42 C CB 29.510 -42 C HB3 2.580 -42 C HB2 2.730 -42 C C 173.170 -43 L N 130.650 -43 L H 9.530 -43 L CA 54.380 -43 L HA 5.020 -43 L CB 43.050 -43 L HB3 1.180 -43 L HB2 2.370 -43 L CG 27.560 -43 L HG 1.530 -43 L CD1 22.630 -43 L HD1 0.820 -43 L CD2 25.060 -43 L HD2 0.580 -43 L C 174.340 -44 C N 127.760 -44 C H 9.180 -44 C CA 57.660 -44 C HA 5.170 -44 C CB 30.090 -44 C HB3 2.800 -44 C HB2 2.360 -44 C C 173.130 -45 V N 123.370 -45 V H 9.560 -45 V CA 59.380 -45 V HA 5.420 -45 V CB 35.980 -45 V HB 2.040 -45 V CG2 21.860 -45 V HG2 0.960 -45 V CG1 20.220 -45 V HG1 1.050 -45 V C 173.940 -46 L N 129.420 -46 L H 8.700 -46 L CA 54.850 -46 L HA 5.020 -46 L CB 44.030 -46 L HB3 1.220 -46 L HB2 2.230 -46 L CG 27.100 -46 L HG 1.760 -46 L CD1 23.670 -46 L HD1 0.760 -46 L CD2 25.490 -46 L HD2 0.740 -46 L C 175.940 -47 Y N 126.310 -47 Y H 9.720 -47 Y CA 58.180 -47 Y HA 4.830 -47 Y CB 40.230 -47 Y HB3 2.860 -47 Y HB2 3.000 -47 Y CD1 132.140 -47 Y HD1 6.800 -47 Y CE1 117.340 -47 Y HE1 6.530 -47 Y CE2 117.340 -47 Y HE2 6.530 -47 Y CD2 132.140 -47 Y HD2 6.800 -47 Y C 174.660 -48 H N 126.350 -48 H H 9.850 -48 H CA 54.610 -48 H HA 4.210 -48 H CB 26.990 -48 H HB3 2.830 -48 H HB2 3.350 -48 H CD2 117.440 -48 H HD2 6.880 -49 G N 103.030 -49 G H 8.640 -49 G CA 45.430 -49 G HA3 3.320 -49 G HA2 3.980 -49 G C 171.700 -50 Y N 115.680 -50 Y H 7.780 -50 Y CA 56.650 -50 Y HA 4.880 -50 Y CB 42.320 -50 Y HB3 2.880 -50 Y HB2 2.620 -50 Y CD1 132.780 -50 Y HD1 7.250 -50 Y CE1 117.340 -50 Y HE1 6.830 -50 Y CE2 117.340 -50 Y HE2 6.830 -50 Y CD2 132.780 -50 Y HD2 7.250 -50 Y C 173.580 -51 I N 120.890 -51 I H 8.860 -51 I CA 59.590 -51 I HA 4.580 -51 I CB 36.550 -51 I HB 1.890 -51 I CG1 31.400 -51 I HG13 1.170 -51 I HG12 1.450 -51 I CD1 14.320 -51 I HD1 0.760 -51 I CG2 21.620 -51 I HG2 0.640 -51 I C 177.130 -52 Y N 133.460 -52 Y H 9.550 -52 Y CA 59.400 -52 Y HA 4.620 -52 Y CB 38.730 -52 Y HB3 3.130 -52 Y HB2 2.510 -52 Y CD1 132.360 -52 Y HD1 7.110 -52 Y CE1 118.390 -52 Y HE1 7.170 -52 Y CE2 118.390 -52 Y HE2 7.170 -52 Y CD2 132.360 -52 Y HD2 7.110 -52 Y C 175.700 -53 T N 121.140 -53 T H 9.040 -53 T CA 62.220 -53 T HA 5.140 -53 T CB 70.470 -53 T HB 3.400 -53 T CG2 20.740 -53 T HG2 1.250 -53 T C 172.210 -54 Y N 128.250 -54 Y H 9.780 -54 Y CA 56.020 -54 Y HA 4.890 -54 Y CB 39.730 -54 Y HB3 2.930 -54 Y HB2 2.760 -54 Y CD1 132.770 -54 Y HD1 7.000 -54 Y CE1 116.950 -54 Y HE1 6.400 -54 Y CE2 116.950 -54 Y HE2 6.400 -54 Y CD2 132.770 -54 Y HD2 7.000 -54 Y C 176.080 -55 R N 125.930 -55 R H 9.480 -55 R CA 57.730 -55 R HA 5.070 -55 R CB 29.970 -55 R HB3 2.000 -55 R HB2 1.780 -55 R CG 30.690 -55 R HG3 1.770 -55 R HG2 2.010 -55 R CD 43.280 -55 R HD3 3.130 -55 R HD2 3.210 -55 R C 176.650 -56 V N 126.600 -56 V H 9.840 -56 V CA 61.260 -56 V HA 5.210 -56 V CB 34.980 -56 V HB 2.120 -56 V CG2 21.660 -56 V HG2 1.000 -56 V CG1 22.580 -56 V HG1 1.160 -56 V C 174.280 -57 S N 118.810 -57 S H 9.000 -57 S CA 57.110 -57 S HA 5.370 -57 S CB 66.670 -57 S HB3 4.010 -57 S HB2 4.010 -57 S C 172.540 -58 Q N 122.690 -58 Q H 8.990 -58 Q CA 53.550 -58 Q HA 4.830 -58 Q CB 30.510 -58 Q HB3 0.590 -58 Q HB2 1.340 -58 Q CG 33.470 -58 Q HG3 0.690 -58 Q HG2 1.520 -58 Q NE2 111.800 -58 Q HE21 6.840 -58 Q HE22 6.780 -58 Q C 177.310 -59 T N 115.770 -59 T H 8.800 -59 T CA 60.530 -59 T HA 4.520 -59 T CB 71.100 -59 T HB 4.570 -59 T CG2 22.300 -59 T HG2 1.240 -59 T C 176.920 -60 E N 120.400 -60 E H 9.290 -60 E CA 58.860 -60 E HA 4.140 -60 E CB 29.160 -60 E HB3 2.100 -60 E HB2 2.100 -60 E CG 36.200 -60 E HG3 2.330 -60 E HG2 2.330 -60 E C 177.400 -61 T N 106.590 -61 T H 7.540 -61 T CA 61.370 -61 T HA 4.350 -61 T CB 68.890 -61 T HB 4.450 -61 T CG2 21.830 -61 T HG2 1.140 -61 T C 175.750 -62 G N 110.160 -62 G H 7.840 -62 G CA 45.250 -62 G HA3 3.560 -62 G HA2 4.310 -62 G C 174.200 -63 S N 114.900 -63 S H 7.200 -63 S CA 57.980 -63 S HA 4.840 -63 S CB 64.460 -63 S HB3 3.710 -63 S HB2 3.850 -63 S C 172.410 -64 W N 121.790 -64 W H 9.670 -64 W CA 56.620 -64 W HA 5.410 -64 W CB 32.570 -64 W HB3 3.060 -64 W HB2 2.980 -64 W CD1 126.770 -64 W HD1 7.050 -64 W NE1 129.680 -64 W HE1 10.120 -64 W CZ2 114.450 -64 W HZ2 7.360 -64 W CH2 124.220 -64 W HH2 7.010 -64 W CZ3 121.200 -64 W HZ3 7.000 -64 W CE3 119.120 -64 W HE3 7.300 -64 W C 176.710 -65 S N 112.800 -65 S H 9.030 -65 S CA 57.840 -65 S HA 4.920 -65 S CB 66.450 -65 S HB3 3.650 -65 S HB2 3.650 -65 S C 172.480 -66 A N 126.020 -66 A H 9.800 -66 A CA 49.590 -66 A HA 5.510 -66 A CB 21.150 -66 A HB 1.300 -66 A C 177.410 -67 E N 122.650 -67 E H 8.620 -67 E CA 58.750 -67 E HA 4.160 -67 E CB 30.170 -67 E HB3 2.370 -67 E HB2 2.470 -67 E CG 37.040 -67 E HG3 2.570 -67 E HG2 2.340 -67 E C 176.320 -68 T N 123.810 -68 T H 8.910 -68 T CA 62.700 -68 T HA 4.730 -68 T CB 72.130 -68 T HB 3.870 -68 T CG2 21.540 -68 T HG2 1.240 -68 T C 171.840 -69 A N 129.730 -69 A H 8.570 -69 A CA 50.870 -69 A HA 4.370 -69 A CB 17.780 -69 A HB 1.340 -70 P CA 63.770 -70 P HA 4.350 -70 P CB 31.800 -70 P HB3 1.900 -70 P HB2 2.300 -70 P CG 27.900 -70 P HG3 2.080 -70 P HG2 2.160 -70 P CD 50.500 -70 P HD3 3.640 -70 P HD2 3.890 -70 P C 177.880 -71 G N 111.090 -71 G H 8.730 -71 G CA 45.350 -71 G HA3 3.670 -71 G HA2 4.150 -71 G C 173.710 -72 V N 121.990 -72 V H 7.460 -72 V CA 61.140 -72 V HA 3.980 -72 V CB 32.480 -72 V HB 2.080 -72 V CG2 22.650 -72 V HG2 0.710 -72 V CG1 21.040 -72 V HG1 0.680 -72 V C 175.740 -73 H N 125.630 -73 H H 8.790 -73 H CA 56.220 -73 H HA 4.460 -73 H CB 28.480 -73 H HB3 3.150 -73 H HB2 3.150 -73 H CD2 119.680 -73 H HD2 7.190 -73 H C 174.720 -74 K N 129.750 -74 K H 8.670 -74 K CA 57.330 -74 K HA 4.050 -74 K CB 33.740 -74 K HB3 1.450 -74 K HB2 1.570 -74 K CG 25.140 -74 K HG3 1.020 -74 K HG2 1.460 -74 K CD 29.020 -74 K HD3 1.680 -74 K HD2 1.680 -74 K CE 42.020 -74 K HE3 3.030 -74 K HE2 2.960 -74 K C 175.110 -75 R N 123.270 -75 R H 8.140 -75 R CA 54.860 -75 R HA 4.250 -75 R CB 33.770 -75 R HB3 1.450 -75 R HB2 1.630 -75 R CG 27.140 -75 R HG3 1.680 -75 R HG2 1.680 -75 R CD 44.870 -75 R HD3 3.190 -75 R HD2 3.320 -75 R C 174.370 -76 Y N 120.110 -76 Y H 8.180 -76 Y CA 56.360 -76 Y HA 5.170 -76 Y CB 41.210 -76 Y HB3 2.610 -76 Y HB2 2.750 -76 Y CD1 132.560 -76 Y HD1 6.880 -76 Y CE1 117.430 -76 Y HE1 6.680 -76 Y CE2 117.430 -76 Y HE2 6.680 -76 Y CD2 132.560 -76 Y HD2 6.880 -76 Y C 175.710 -77 F N 119.250 -77 F H 9.580 -77 F CA 56.570 -77 F HA 5.030 -77 F CB 43.310 -77 F HB3 2.650 -77 F HB2 3.220 -77 F CD1 131.320 -77 F HD1 7.250 -77 F CD2 131.320 -77 F HD2 7.250 -77 F C 176.340 -78 R N 123.350 -78 R H 9.560 -78 R CA 58.860 -78 R HA 4.360 -78 R CB 30.620 -78 R HB3 2.040 -78 R HB2 2.040 -78 R CG 27.670 -78 R HG3 1.900 -78 R HG2 1.800 -78 R CD 42.930 -78 R HD3 3.290 -78 R HD2 3.290 -78 R C 176.110 -79 K N 111.970 -79 K H 7.490 -79 K CA 53.600 -79 K HA 4.970 -79 K CB 36.120 -79 K HB3 1.610 -79 K HB2 2.230 -79 K CG 25.220 -79 K HG3 1.490 -79 K HG2 1.490 -79 K CD 29.350 -79 K HD3 1.730 -79 K HD2 1.830 -79 K CE 42.260 -79 K HE3 3.050 -79 K HE2 3.050 -79 K C 177.560 -80 I N 127.150 -80 I H 9.120 -80 I CA 62.850 -80 I HA 3.240 -80 I CB 35.720 -80 I HB 0.640 -80 I CG1 28.400 -80 I HG13 0.240 -80 I HG12 0.430 -80 I CD1 12.040 -80 I HD1 -0.220 -80 I CG2 18.000 -80 I HG2 0.440 -80 I C 177.950 -81 K N 119.560 -81 K H 8.660 -81 K CA 59.330 -81 K HA 3.770 -81 K CB 31.800 -81 K HB3 1.810 -81 K HB2 1.590 -81 K CG 24.740 -81 K HG3 1.340 -81 K HG2 1.340 -81 K CD 29.380 -81 K HD3 1.660 -81 K HD2 1.660 -81 K CE 42.040 -81 K HE3 2.950 -81 K HE2 3.030 -81 K C 177.910 -82 N N 115.950 -82 N H 7.030 -82 N CA 55.250 -82 N HA 4.490 -82 N CB 39.260 -82 N HB3 3.090 -82 N HB2 3.280 -82 N ND2 110.970 -82 N HD21 7.190 -82 N HD22 7.990 -82 N C 176.210 -83 L N 124.680 -83 L H 6.830 -83 L CA 58.480 -83 L HA 2.000 -83 L CB 41.540 -83 L HB3 0.980 -83 L HB2 1.640 -83 L CG 27.210 -83 L HG 1.230 -83 L CD1 27.970 -83 L HD1 0.890 -83 L CD2 24.650 -83 L HD2 0.510 -83 L C 176.770 -84 I N 117.400 -84 I H 7.670 -84 I CA 64.580 -84 I HA 3.120 -84 I CB 37.140 -84 I HB 1.720 -84 I CG1 28.970 -84 I HG13 0.860 -84 I HG12 1.460 -84 I CD1 12.870 -84 I HD1 0.660 -84 I CG2 17.250 -84 I HG2 0.790 -84 I C 177.330 -85 S N 111.230 -85 S H 7.710 -85 S CA 61.360 -85 S HA 4.050 -85 S CB 62.780 -85 S HB3 3.820 -85 S HB2 3.820 -85 S C 177.740 -86 A N 123.460 -86 A H 7.440 -86 A CA 54.870 -86 A HA 3.890 -86 A CB 18.720 -86 A HB 1.110 -86 A C 179.670 -87 F N 111.650 -87 F H 7.140 -87 F CA 58.250 -87 F HA 4.510 -87 F CB 37.040 -87 F HB3 2.470 -87 F HB2 3.250 -87 F CD1 129.980 -87 F HD1 6.920 -87 F CE1 129.980 -87 F HE1 7.120 -87 F CE2 129.980 -87 F HE2 7.120 -87 F CD2 129.980 -87 F HD2 6.920 -87 F C 177.000 -88 Q N 120.380 -88 Q H 7.540 -88 Q CA 56.790 -88 Q HA 4.450 -88 Q CB 29.360 -88 Q HB3 2.130 -88 Q HB2 2.250 -88 Q CG 33.710 -88 Q HG3 2.520 -88 Q HG2 2.760 -88 Q NE2 109.900 -88 Q HE21 6.460 -88 Q HE22 6.810 -88 Q C 176.270 -89 K N 118.170 -89 K H 6.940 -89 K CA 54.050 -89 K HA 4.500 -89 K CB 31.810 -89 K HB3 1.770 -89 K HB2 1.890 -89 K CG 25.300 -89 K HG3 1.510 -89 K HG2 1.610 -89 K CD 28.910 -89 K HD3 1.690 -89 K HD2 1.690 -89 K CE 42.280 -89 K HE3 2.980 -89 K HE2 2.980 -90 P CA 62.760 -90 P HA 4.260 -90 P CB 32.180 -90 P HB3 1.820 -90 P HB2 2.290 -90 P CG 27.620 -90 P HG3 2.050 -90 P HG2 2.000 -90 P CD 50.050 -90 P HD3 3.570 -90 P HD2 3.830 -90 P C 177.740 -91 D N 119.450 -91 D H 8.920 -91 D CA 54.950 -91 D HA 4.320 -91 D CB 39.390 -91 D HB3 2.960 -91 D HB2 2.400 -91 D C 174.660 -92 Q N 114.250 -92 Q H 8.660 -92 Q CA 53.580 -92 Q HA 4.390 -92 Q CB 30.570 -92 Q HB3 2.040 -92 Q HB2 2.040 -92 Q CG 33.090 -92 Q HG3 2.490 -92 Q HG2 2.080 -92 Q NE2 115.330 -92 Q HE21 6.970 -92 Q HE22 6.730 -92 Q C 176.040 -93 G N 105.440 -93 G H 8.690 -93 G CA 46.060 -93 G HA3 3.690 -93 G HA2 4.360 -93 G C 174.830 -94 I N 111.810 -94 I H 7.650 -94 I CA 59.660 -94 I HA 4.820 -94 I CB 40.530 -94 I HB 1.410 -94 I CG1 26.200 -94 I HG13 0.670 -94 I HG12 0.840 -94 I CD1 15.050 -94 I HD1 0.470 -94 I CG2 18.160 -94 I HG2 -0.170 -94 I C 177.630 -95 V N 115.090 -95 V H 7.090 -95 V CA 64.810 -95 V HA 3.360 -95 V CB 31.210 -95 V HB 1.110 -95 V CG2 18.930 -95 V HG2 -0.000 -95 V CG1 20.430 -95 V HG1 0.330 -95 V C 173.320 -96 I N 117.980 -96 I H 6.860 -96 I CA 57.180 -96 I HA 4.400 -96 I CB 41.240 -96 I HB 1.550 -96 I CG1 28.990 -96 I HG13 1.660 -96 I HG12 1.320 -96 I CD1 14.780 -96 I HD1 1.100 -96 I CG2 17.240 -96 I HG2 0.770 -97 P CA 62.580 -97 P HA 4.290 -97 P CB 31.590 -97 P HB3 1.380 -97 P HB2 1.820 -97 P CG 29.040 -97 P HG3 1.660 -97 P HG2 1.890 -97 P CD 51.370 -97 P HD3 3.330 -97 P HD2 3.790 -97 P C 175.550 -98 L N 117.230 -98 L H 7.360 -98 L CA 54.550 -98 L HA 3.620 -98 L CB 37.710 -98 L HB3 -0.430 -98 L HB2 1.010 -98 L CG 24.840 -98 L HG 1.350 -98 L CD1 27.020 -98 L HD1 0.430 -98 L CD2 21.520 -98 L HD2 0.280 -98 L C 176.640 -99 Q N 124.670 -99 Q H 8.440 -99 Q CA 57.570 -99 Q HA 4.370 -99 Q CB 33.890 -99 Q HB3 1.330 -99 Q HB2 1.520 -99 Q CG 34.140 -99 Q HG3 1.780 -99 Q HG2 2.050 -99 Q NE2 110.980 -99 Q HE21 6.830 -99 Q HE22 7.070 -100 Y N 118.630 -100 Y H 7.850 -100 Y CA 54.170 -100 Y HA 5.370 -100 Y CB 39.640 -100 Y HB3 2.870 -100 Y HB2 3.090 -100 Y CD1 133.550 -100 Y HD1 7.050 -100 Y CE1 117.860 -100 Y HE1 6.890 -100 Y CE2 117.860 -100 Y HE2 6.870 -100 Y CD2 133.550 -100 Y HD2 7.050 -101 P CA 62.570 -101 P HA 3.080 -101 P CB 32.790 -101 P HB3 1.550 -101 P HB2 1.810 -101 P CG 26.900 -101 P HG3 2.020 -101 P HG2 2.170 -101 P CD 50.830 -101 P HD3 3.790 -101 P HD2 4.040 -101 P C 177.010 -102 V N 126.350 -102 V H 8.230 -102 V CA 61.940 -102 V HA 4.160 -102 V CB 30.340 -102 V HB 1.990 -102 V CG2 22.550 -102 V HG2 0.960 -102 V CG1 21.240 -102 V HG1 0.800 -102 V C 175.710 -103 E N 125.900 -103 E H 8.410 -103 E CA 56.060 -103 E HA 4.110 -103 E CB 30.760 -103 E HB3 1.810 -103 E HB2 1.810 -103 E CG 37.290 -103 E HG3 2.180 -103 E HG2 1.790 -103 E C 176.410 -104 K N 122.740 -104 K H 7.870 -104 K CA 56.340 -104 K HA 3.670 -104 K CB 32.230 -104 K HB3 1.390 -104 K HB2 0.770 -104 K CG 24.420 -104 K HG3 1.140 -104 K HG2 1.140 -104 K CD 29.230 -104 K HD3 1.480 -104 K HD2 1.570 -104 K CE 42.120 -104 K HE3 2.910 -104 K HE2 2.910 -104 K C 176.130 -105 K N 125.640 -105 K H 8.510 -105 K CA 55.860 -105 K HA 4.350 -105 K CB 33.170 -105 K HB3 1.820 -105 K HB2 1.740 -105 K CG 24.750 -105 K HG3 1.420 -105 K HG2 1.420 -105 K CD 28.930 -105 K HD3 1.690 -105 K HD2 1.690 -105 K CE 41.980 -105 K HE3 3.020 -105 K HE2 3.020 -105 K C 174.680 -106 S N 125.850 -106 S H 7.990 -106 S CA 57.980 -106 S HA 4.520 -106 S CB 63.590 -106 S HB3 3.890 -106 S HB2 3.890 -107 S CA 58.040 -107 S HA 4.490 -107 S CB 63.670 -107 S HB3 3.900 -107 S HB2 3.900 -107 S C 174.320 -108 A N 125.730 -108 A H 8.280 -108 A CA 52.420 -108 A HA 4.350 -108 A CB 18.980 -108 A HB 1.400 -108 A C 177.710 -109 R N 119.870 -109 R H 8.270 -109 R CA 55.870 -109 R HA 4.370 -109 R CB 30.710 -109 R HB3 1.830 -109 R HB2 1.900 -109 R CG 26.800 -109 R HG3 1.670 -109 R HG2 1.670 -109 R CD 43.110 -109 R HD3 3.230 -109 R HD2 3.230 -109 R C 176.530 -110 S N 116.780 -110 S H 8.350 -110 S CA 58.000 -110 S HA 4.480 -110 S CB 63.710 -110 S HB3 3.880 -110 S HB2 3.880 -110 S C 174.680 -111 T N 117.940 -111 T H 8.390 -111 T CA 61.650 -111 T HA 4.400 -111 T CB 69.420 -111 T HB 4.320 -111 T CG2 21.450 -111 T HG2 1.220 -111 T C 174.700 -112 Q N 122.210 -112 Q H 8.360 -112 Q CA 55.940 -112 Q HA 4.390 -112 Q CB 29.040 -112 Q HB3 2.040 -112 Q HB2 2.150 -112 Q CG 33.600 -112 Q HG3 2.410 -112 Q HG2 2.410 -112 Q C 176.420 -113 G N 109.950 -113 G H 8.450 -113 G CA 45.130 -113 G HA3 0.990 -113 G HA2 5.410 -113 G C 174.440 -114 T N 113.170 -114 T H 8.140 -114 T CA 61.600 -114 T HA 4.540 -114 T CB 69.580 -114 T HB 3.930 -114 T CG2 21.360 -114 T HG2 1.220 -114 T C 175.010 -115 T N 115.580 -115 T H 8.220 -115 T CA 61.850 -115 T HA 4.410 -115 T CB 69.630 -115 T HB 4.270 -115 T CG2 21.360 -115 T HG2 1.250 -115 T C 175.070 -116 G N 111.050 -116 G H 8.400 -116 G CA 45.060 -116 G HA3 4.000 -116 G HA2 4.000 -116 G C 173.870 -117 I N 120.030 -117 I H 7.970 -117 I CA 60.810 -117 I HA 4.190 -117 I CB 38.570 -117 I HB 1.850 -117 I CG1 27.080 -117 I HG13 1.160 -117 I HG12 1.440 -117 I CD1 12.720 -117 I HD1 0.880 -117 I CG2 17.330 -117 I HG2 0.880 -117 I C 175.160 -118 R N 125.310 -118 R H 8.400 -118 R CA 55.650 -118 R HA 4.390 -118 R CB 30.740 -118 R HB3 1.830 -118 R HB2 1.830 -118 R CG 26.760 -118 R HG3 1.630 -118 R HG2 1.630 -118 R CD 43.120 -118 R HD3 3.230 -118 R HD2 3.230 -118 R C 175.840 -119 E N 122.840 -119 E H 8.460 -119 E CA 55.940 -119 E HA 4.320 -119 E CB 30.010 -119 E HB3 1.910 -119 E HB2 2.020 -119 E CG 36.060 -119 E HG3 2.240 -119 E HG2 2.240 -119 E C 175.630 -120 D N 122.940 -120 D H 8.390 -120 D CA 52.030 -120 D HA 4.910 -120 D CB 41.040 -120 D HB3 2.520 -120 D HB2 2.770 -121 P CA 63.350 -121 P HA 4.430 -121 P CB 31.960 -121 P HB3 2.000 -121 P HB2 2.290 -121 P CG 26.900 -121 P HG3 2.000 -121 P HG2 2.000 -121 P CD 50.470 -121 P HD3 3.830 -121 P HD2 3.830 -121 P C 176.890 -122 D N 119.270 -122 D H 8.410 -122 D CA 54.470 -122 D HA 4.630 -122 D CB 40.800 -122 D HB3 2.640 -122 D HB2 2.740 -122 D C 176.600 -123 V N 119.210 -123 V H 7.820 -123 V CA 62.350 -123 V HA 4.510 -123 V CB 32.380 -123 V HB 2.160 -123 V CG2 20.720 -123 V HG2 0.970 -123 V CG1 20.720 -123 V HG1 0.970 -123 V C 176.030 -124 C N 122.010 -124 C H 8.310 -124 C CA 58.460 -124 C HA 4.490 -124 C CB 27.510 -124 C HB3 2.930 -124 C HB2 2.930 -124 C C 176.640 -125 L N 124.730 -125 L H 8.250 -125 L CA 55.010 -125 L HA 4.360 -125 L CB 42.080 -125 L HB3 1.630 -125 L HB2 1.630 -125 L CG 26.780 -125 L HG 1.630 -125 L CD1 24.780 -125 L HD1 0.900 -125 L CD2 23.260 -125 L HD2 0.900 -125 L C 176.930 -126 K N 122.250 -126 K H 8.120 -126 K CA 55.600 -126 K HA 4.350 -126 K CB 33.010 -126 K HB3 1.800 -126 K HB2 1.800 -126 K CG 24.390 -126 K HG3 1.440 -126 K HG2 1.440 -126 K CD 28.880 -126 K HD3 1.710 -126 K HD2 1.710 -126 K CE 41.960 -126 K HE3 3.020 -126 K HE2 3.020 -126 K C 175.560 -127 A N 127.730 -127 A H 8.260 -127 A CA 50.080 -127 A CB 18.030 - -S2 -1 0.670125187241 M -2 0.686770357791 D -3 0.720514139566 A -4 0.766301567596 V -5 0.820250589121 A -6 0.882158804719 V -7 0.886970470551 Y -8 0.872343567574 H -9 0.854009359726 G -10 0.822790532268 K -11 0.825520945494 I -12 0.834677107938 S -13 0.877554226452 R -14 0.889103707495 E -15 0.894095978445 T -16 0.889433056661 G -17 0.894737446447 E -18 0.897117968502 K -19 0.892370320642 L -20 0.882139261386 L -21 0.872781193186 L -22 0.853610437053 A -23 0.840440041111 T -24 0.834938285349 G -25 0.850593168774 L -26 0.869839410164 D -27 0.894090220431 G -28 0.91749914206 S -29 0.936343585933 Y -30 0.941210670029 L -31 0.935362870928 L -32 0.913605852456 R -33 0.888894359313 D -34 0.855524822418 S -35 0.829197773763 E -36 0.739214355437 S -37 0.684184845491 V -38 0.661618738471 P -39 0.722624235928 G -40 0.796120370494 V -41 0.856453950994 Y -42 0.882517147523 C -43 0.900165607631 L -44 0.906059842468 C -45 0.907607002167 V -46 0.882890574734 L -47 0.860419899084 Y -48 0.849064751569 H -49 0.852657762641 G -50 0.858712840012 Y -51 0.861627221299 I -52 0.865614109544 Y -53 0.874612703368 T -54 0.885043848749 Y -55 0.8971882871 R -56 0.903688442473 V -57 0.89025701675 S -58 0.867621488288 Q -59 0.835865958847 T -60 0.804240779683 E -61 0.772843758822 T -62 0.767548871624 G -63 0.794610440787 S -64 0.845693488955 W -65 0.88008359235 S -66 0.892796488056 A -67 0.862987654184 E -68 0.817926899586 T -69 0.715476377325 A -70 0.658077454735 P -71 0.638057432848 G -72 0.68232782505 V -73 0.722644022899 H -74 0.75828592523 K -75 0.785387990265 R -76 0.817129377381 Y -77 0.845921325725 F -78 0.869958125945 R -79 0.896556904547 K -80 0.900648418664 I -81 0.907635433833 K -82 0.911080692629 N -83 0.926052794282 L -84 0.923591720103 I -85 0.909045300687 S -86 0.867059543545 A -87 0.811581498899 F -88 0.758228192799 Q -89 0.739900882168 K -90 0.751073934547 P -91 0.778441419338 D -92 0.805553003671 Q -93 0.836395407179 G -94 0.872819624722 I -95 0.891280924912 V -96 0.885538178716 I -97 0.859881544692 P -98 0.846727394134 L -99 0.844953753824 Q -100 0.851330310531 Y -101 0.82866069406 P -102 0.767655783061 V -103 0.713722718949 E -104 0.700575588525 K -105 0.704163507052 K -106 0.676725620145 S -107 0.559529338583 S -108 0.419061844412 A -109 0.34552880666 R -110 0.317702292393 S -111 0.443102450287 T -112 0.592841945609 Q -113 0.838913368814 G -114 0.556936430528 T -115 0.441729205006 T -116 0.36887780862 G -117 0.412897744731 I -118 0.41404469598 R -119 0.395403060914 E -120 0.4531840695 D -121 0.525558981937 P -122 0.634137986014 D -123 0.612230546371 V -124 0.574851832409 C -125 0.499440969554 L -126 0.450649658283 K -127 0.419968373221 A - -pH -6.00 diff --git a/train_model/shifts/R095_bmr4198.tab b/train_model/shifts/R095_bmr4198.tab deleted file mode 100644 index a71bd25..0000000 --- a/train_model/shifts/R095_bmr4198.tab +++ /dev/null @@ -1,1247 +0,0 @@ -DATA SEQUENCE DRFMDEFFEQVEEIRGFIDKIAENVEEVKRKHSAILASPNPDEKTKEELEELMSDIKKTANKVRSKLKSIEQSIEQEEGLNRSSADLRIRKTQHSTLSRKFVEVMSEYNATQSDYRERSK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -27 D H 8.420 -27 D HA 4.570 -27 D HB2 2.710 -27 D HB3 2.580 -27 D C 176.330 -27 D CA 54.260 -27 D CB 41.120 -27 D N 122.960 -28 R H 8.240 -28 R HA 4.290 -28 R HB2 1.800 -28 R HB3 1.730 -28 R HG2 1.510 -28 R HG3 1.510 -28 R HD2 3.120 -28 R HD3 3.120 -28 R C 176.880 -28 R CA 56.790 -28 R CB 30.060 -28 R CG 26.810 -28 R CD 43.130 -28 R N 121.000 -29 F H 8.120 -29 F HA 4.420 -29 F HB2 3.130 -29 F HB3 3.130 -29 F HD1 7.250 -29 F HD2 7.250 -29 F HE1 7.160 -29 F HE2 7.160 -29 F C 177.670 -29 F CA 59.960 -29 F CB 38.840 -29 F N 119.380 -30 M H 8.320 -30 M HA 4.470 -30 M HB2 2.080 -30 M HB3 2.080 -30 M HG2 2.630 -30 M HG3 2.480 -30 M HE 1.900 -30 M C 177.320 -30 M CA 55.890 -30 M CB 31.090 -30 M CG 32.730 -30 M CE 16.960 -30 M N 118.650 -31 D H 8.140 -31 D HA 4.550 -31 D HB2 2.750 -31 D HB3 2.750 -31 D C 178.740 -31 D CA 56.960 -31 D CB 40.510 -31 D N 120.360 -32 E H 8.310 -32 E HA 4.100 -32 E HB2 2.050 -32 E HB3 2.050 -32 E HG2 2.380 -32 E HG3 2.220 -32 E C 178.520 -32 E CA 58.930 -32 E CB 29.310 -32 E CG 36.600 -32 E N 119.530 -33 F H 8.040 -33 F HA 4.150 -33 F HB2 3.000 -33 F HB3 3.000 -33 F HD1 6.840 -33 F HD2 6.840 -33 F HE1 6.990 -33 F HE2 6.990 -33 F HZ 7.170 -33 F C 177.100 -33 F CA 61.360 -33 F CB 38.700 -33 F CD1 132.090 -33 F CD2 132.090 -33 F CE1 130.290 -33 F CE2 130.290 -33 F N 120.850 -34 F H 8.530 -34 F HA 4.060 -34 F HB2 3.220 -34 F HB3 3.100 -34 F HD1 7.460 -34 F HD2 7.460 -34 F HE1 7.310 -34 F HE2 7.310 -34 F HZ 7.400 -34 F C 178.700 -34 F CA 62.010 -34 F CB 37.940 -34 F CD1 131.530 -34 F CD2 131.530 -34 F CE1 131.300 -34 F CE2 131.300 -34 F CZ 131.020 -34 F N 116.880 -35 E H 7.990 -35 E HA 4.050 -35 E HB2 2.220 -35 E HB3 2.060 -35 E HG2 2.410 -35 E HG3 2.220 -35 E C 179.360 -35 E CA 59.550 -35 E CB 29.140 -35 E CG 36.170 -35 E N 120.110 -36 Q H 7.780 -36 Q HA 4.060 -36 Q HB2 2.210 -36 Q HB3 2.060 -36 Q HG2 2.490 -36 Q HG3 2.330 -36 Q HE21 7.260 -36 Q HE22 6.730 -36 Q C 178.920 -36 Q CA 59.290 -36 Q CB 28.580 -36 Q CG 34.370 -36 Q N 119.530 -36 Q NE2 114.180 -37 V H 8.100 -37 V HA 3.230 -37 V HB 2.060 -37 V HG1 0.810 -37 V HG2 0.300 -37 V C 177.310 -37 V CA 66.560 -37 V CB 31.390 -37 V CG1 21.040 -37 V CG2 23.100 -37 V N 118.650 -38 E H 7.850 -38 E HA 3.960 -38 E HB2 2.000 -38 E HB3 2.000 -38 E HG2 2.230 -38 E HG3 2.230 -38 E C 179.460 -38 E CA 58.780 -38 E CB 29.220 -38 E CG 35.850 -38 E N 118.060 -39 E H 7.760 -39 E HA 3.720 -39 E HB2 1.980 -39 E HB3 1.980 -39 E HG2 2.010 -39 E HG3 1.690 -39 E C 178.840 -39 E CA 58.980 -39 E CB 29.570 -39 E CG 36.640 -39 E N 120.260 -40 I H 8.130 -40 I HA 3.480 -40 I HB 1.860 -40 I HG12 1.970 -40 I HG13 0.690 -40 I HG2 0.890 -40 I HD1 0.700 -40 I C 177.450 -40 I CA 66.020 -40 I CB 37.620 -40 I CG1 29.860 -40 I CG2 19.550 -40 I CD1 14.760 -40 I N 118.210 -41 R H 8.800 -41 R HA 3.670 -41 R HB2 1.840 -41 R HB3 1.840 -41 R HG2 1.650 -41 R HG3 1.560 -41 R HD2 3.160 -41 R HD3 3.160 -41 R C 178.540 -41 R CA 60.200 -41 R CB 29.640 -41 R CG 27.360 -41 R CD 43.050 -41 R N 119.970 -42 G H 7.900 -42 G HA2 3.930 -42 G HA3 3.840 -42 G C 177.190 -42 G CA 47.090 -42 G N 103.940 -43 F H 7.860 -43 F HA 4.600 -43 F HB2 3.240 -43 F HB3 2.880 -43 F HD1 7.080 -43 F HD2 7.080 -43 F HE1 7.270 -43 F HE2 7.270 -43 F HZ 7.320 -43 F C 178.210 -43 F CA 58.500 -43 F CB 38.700 -43 F CD1 132.460 -43 F CD2 132.460 -43 F N 121.000 -44 I H 8.570 -44 I HA 3.620 -44 I HB 2.020 -44 I HG12 2.030 -44 I HG13 0.910 -44 I HG2 1.000 -44 I HD1 0.910 -44 I C 177.360 -44 I CA 66.830 -44 I CB 37.750 -44 I CG1 30.960 -44 I CG2 18.090 -44 I CD1 15.390 -44 I N 119.670 -45 D H 8.370 -45 D HA 4.480 -45 D HB2 2.760 -45 D HB3 2.660 -45 D C 179.060 -45 D CA 57.410 -45 D CB 39.780 -45 D N 119.380 -46 K H 7.930 -46 K HA 4.190 -46 K HB2 2.160 -46 K HB3 2.070 -46 K HG2 1.530 -46 K HG3 1.530 -46 K HD2 1.730 -46 K HD3 1.730 -46 K HE2 2.990 -46 K HE3 2.990 -46 K C 178.980 -46 K CA 58.660 -46 K CB 31.830 -46 K CG 24.360 -46 K CD 28.760 -46 K N 121.200 -47 I H 8.380 -47 I HA 3.520 -47 I HB 2.160 -47 I HG12 2.190 -47 I HG13 0.860 -47 I HG2 0.870 -47 I HD1 0.930 -47 I C 177.700 -47 I CA 66.640 -47 I CB 37.800 -47 I CG1 29.160 -47 I CG2 18.920 -47 I CD1 14.060 -47 I N 119.230 -48 A H 8.610 -48 A HA 3.920 -48 A HB 1.600 -48 A C 180.660 -48 A CA 55.860 -48 A CB 18.010 -48 A N 120.330 -49 E H 8.150 -49 E HA 4.090 -49 E HB2 2.140 -49 E HB3 2.140 -49 E HG2 2.430 -49 E HG3 2.240 -49 E C 179.510 -49 E CA 59.140 -49 E CB 29.550 -49 E CG 35.980 -49 E N 118.500 -50 N H 8.490 -50 N HA 4.590 -50 N HB2 2.960 -50 N HB3 2.440 -50 N HD21 7.150 -50 N HD22 6.690 -50 N C 177.750 -50 N CA 55.480 -50 N CB 38.310 -50 N N 119.380 -50 N ND2 111.590 -51 V H 9.240 -51 V HA 3.460 -51 V HB 2.350 -51 V HG1 1.050 -51 V HG2 0.970 -51 V C 177.620 -51 V CA 67.370 -51 V CB 31.200 -51 V CG1 24.630 -51 V CG2 21.710 -51 V N 122.430 -52 E H 7.630 -52 E HA 4.050 -52 E HB2 2.220 -52 E HB3 2.220 -52 E HG2 2.410 -52 E HG3 2.410 -52 E C 179.360 -52 E CA 59.160 -52 E CB 29.140 -52 E CG 36.170 -52 E N 117.910 -53 E H 7.740 -53 E HA 4.180 -53 E HB2 2.280 -53 E HB3 2.190 -53 E HG2 2.370 -53 E HG3 2.240 -53 E C 178.720 -53 E CA 58.880 -53 E CB 29.230 -53 E CG 36.020 -53 E N 119.530 -54 V H 8.710 -54 V HA 3.250 -54 V HB 2.410 -54 V HG1 1.020 -54 V HG2 0.600 -54 V C 177.300 -54 V CA 67.010 -54 V CB 30.920 -54 V CG1 25.140 -54 V CG2 21.170 -54 V N 121.570 -55 K H 8.070 -55 K HA 3.930 -55 K HB2 2.030 -55 K HB3 1.970 -55 K HG2 1.710 -55 K HG3 1.710 -55 K HD2 1.720 -55 K HD3 1.720 -55 K HE2 2.920 -55 K HE3 2.810 -55 K C 180.070 -55 K CA 60.400 -55 K CB 32.560 -55 K CG 26.090 -55 K CD 30.260 -55 K CE 41.960 -55 K N 117.470 -56 R H 7.720 -56 R HA 4.080 -56 R HB2 2.050 -56 R HB3 2.050 -56 R HG2 1.860 -56 R HG3 1.600 -56 R HD2 3.200 -56 R HD3 3.200 -56 R C 179.960 -56 R CA 59.720 -56 R CB 30.530 -56 R CG 28.290 -56 R CD 43.580 -56 R N 118.650 -57 K H 8.600 -57 K HA 4.100 -57 K HB2 2.000 -57 K HB3 1.880 -57 K HG2 1.590 -57 K HG3 1.530 -57 K HE2 2.920 -57 K HE3 2.920 -57 K C 178.630 -57 K CA 58.960 -57 K CB 32.520 -57 K CG 26.060 -57 K N 120.470 -58 H H 9.050 -58 H HA 4.200 -58 H HB2 3.270 -58 H HB3 3.040 -58 H HD1 6.350 -58 H HE1 7.630 -58 H C 177.490 -58 H CA 58.460 -58 H CB 30.260 -58 H CE1 137.170 -58 H N 117.620 -59 S H 7.970 -59 S HA 4.050 -59 S HB2 3.950 -59 S HB3 3.950 -59 S C 176.550 -59 S CA 61.920 -59 S CB 62.560 -59 S N 111.890 -60 A H 7.780 -60 A HA 4.190 -60 A HB 1.550 -60 A C 180.700 -60 A CA 54.840 -60 A CB 18.360 -60 A N 123.000 -61 I H 8.290 -61 I HA 3.790 -61 I HB 2.030 -61 I HG12 1.870 -61 I HG13 1.080 -61 I HG2 1.020 -61 I HD1 0.810 -61 I C 178.420 -61 I CA 64.890 -61 I CB 38.430 -61 I CG1 29.660 -61 I CG2 17.720 -61 I CD1 14.480 -61 I N 119.090 -62 L H 8.010 -62 L HA 4.140 -62 L HB2 1.770 -62 L HB3 1.460 -62 L HG 1.780 -62 L HD1 0.790 -62 L HD2 0.790 -62 L C 178.240 -62 L CA 56.680 -62 L CB 41.710 -62 L CD1 25.510 -62 L CD2 22.570 -62 L N 117.770 -63 A H 7.440 -63 A HA 4.300 -63 A HB 1.450 -63 A C 177.450 -63 A CA 52.560 -63 A CB 19.430 -63 A N 118.060 -64 S H 7.360 -64 S HA 4.870 -64 S HB2 3.970 -64 S HB3 3.810 -64 S C 173.310 -64 S CA 55.180 -64 S N 113.210 -65 P HA 4.470 -65 P HB2 2.250 -65 P HB3 1.940 -65 P HG2 2.010 -65 P HG3 2.010 -65 P HD2 3.870 -65 P HD3 3.720 -65 P C 176.410 -65 P CA 63.640 -65 P CB 31.950 -65 P CG 27.060 -65 P CD 50.570 -66 N H 7.870 -66 N HA 5.130 -66 N HB2 2.720 -66 N HB3 2.590 -66 N HD21 7.560 -66 N HD22 6.860 -66 N C 171.610 -66 N CA 50.800 -66 N CB 39.230 -66 N N 114.240 -66 N ND2 116.440 -67 P HA 4.370 -67 P HB2 2.320 -67 P HB3 1.860 -67 P HG2 2.130 -67 P HG3 2.070 -67 P HD2 3.670 -67 P HD3 3.670 -67 P C 176.210 -67 P CA 63.240 -67 P CB 32.270 -67 P CG 27.390 -67 P CD 50.340 -68 D H 8.440 -68 D HA 4.630 -68 D HB2 2.800 -68 D HB3 2.760 -68 D C 176.400 -68 D CA 53.440 -68 D CB 41.920 -68 D N 121.880 -69 E H 8.770 -69 E HA 3.960 -69 E HB2 2.070 -69 E HB3 1.990 -69 E HG2 2.360 -69 E HG3 2.360 -69 E C 178.650 -69 E CA 59.200 -69 E CB 29.440 -69 E CG 36.070 -69 E N 123.370 -70 K H 8.430 -70 K HA 4.130 -70 K HB2 1.870 -70 K HB3 1.870 -70 K HG2 1.450 -70 K HG3 1.410 -70 K HD2 1.680 -70 K HD3 1.680 -70 K HE2 2.990 -70 K HE3 2.990 -70 K C 178.540 -70 K CA 58.730 -70 K CB 31.780 -70 K CG 24.500 -70 K CD 28.960 -70 K N 119.530 -71 T H 7.840 -71 T HA 4.000 -71 T HB 4.050 -71 T HG2 1.280 -71 T C 176.630 -71 T CA 66.360 -71 T CB 67.760 -71 T CG2 22.740 -71 T N 115.850 -72 K H 7.560 -72 K HA 3.910 -72 K HB2 1.960 -72 K HB3 1.960 -72 K HG2 1.620 -72 K HG3 1.420 -72 K HD2 1.670 -72 K HD3 1.670 -72 K HE2 2.920 -72 K HE3 2.920 -72 K C 178.730 -72 K CA 60.270 -72 K CB 31.960 -72 K CG 25.760 -72 K CD 29.460 -72 K N 119.770 -73 E H 8.150 -73 E HA 4.080 -73 E HB2 2.240 -73 E HB3 2.120 -73 E HG2 2.440 -73 E HG3 2.280 -73 E C 179.450 -73 E CA 59.140 -73 E CB 29.200 -73 E CG 36.150 -73 E N 120.110 -74 E H 8.350 -74 E HA 4.020 -74 E HB2 2.530 -74 E HB3 2.530 -74 E HG2 2.340 -74 E HG3 2.220 -74 E C 180.000 -74 E CA 58.760 -74 E CB 29.770 -74 E CG 36.260 -74 E N 119.230 -75 L H 8.150 -75 L HA 4.030 -75 L HB2 2.080 -75 L HB3 1.530 -75 L HG 1.640 -75 L HD1 0.880 -75 L HD2 0.840 -75 L C 177.810 -75 L CA 58.360 -75 L CB 45.260 -75 L CD1 24.860 -75 L CD2 26.060 -75 L N 119.820 -76 E H 8.000 -76 E HA 4.020 -76 E HB2 2.130 -76 E HB3 2.130 -76 E HG2 2.430 -76 E HG3 2.330 -76 E C 179.710 -76 E CA 59.360 -76 E CB 28.960 -76 E CG 35.970 -76 E N 118.210 -77 E H 8.110 -77 E HA 4.100 -77 E HB2 2.100 -77 E HB3 2.100 -77 E HG2 2.380 -77 E HG3 2.280 -77 E C 179.100 -77 E CA 59.180 -77 E CB 29.180 -77 E CG 35.840 -77 E N 120.110 -78 L H 7.960 -78 L HA 4.080 -78 L HB2 1.980 -78 L HB3 1.340 -78 L HG 1.730 -78 L HD1 0.890 -78 L HD2 0.850 -78 L C 179.290 -78 L CA 57.870 -78 L CB 42.980 -78 L CD1 23.860 -78 L CD2 25.360 -78 L N 120.670 -79 M H 8.390 -79 M HA 3.990 -79 M HB2 2.280 -79 M HB3 2.180 -79 M HG2 2.800 -79 M HG3 2.800 -79 M HE 2.030 -79 M C 179.150 -79 M CA 59.590 -79 M CB 32.690 -79 M CG 31.940 -79 M CE 16.560 -79 M N 116.150 -80 S H 8.200 -80 S HA 4.210 -80 S HB2 4.030 -80 S HB3 4.030 -80 S C 176.620 -80 S CA 61.550 -80 S CB 62.760 -80 S N 115.260 -81 D H 8.230 -81 D HA 4.400 -81 D HB2 2.790 -81 D HB3 2.670 -81 D C 179.970 -81 D CA 57.590 -81 D CB 41.280 -81 D N 122.410 -82 I H 8.550 -82 I HA 3.510 -82 I HB 1.700 -82 I HG12 1.830 -82 I HG13 0.810 -82 I HG2 0.220 -82 I HD1 0.520 -82 I C 176.770 -82 I CA 66.450 -82 I CB 38.290 -82 I CG1 30.860 -82 I CG2 16.420 -82 I CD1 14.760 -82 I N 121.770 -83 K H 7.790 -83 K HA 3.860 -83 K HB2 1.960 -83 K HB3 1.960 -83 K HG2 1.570 -83 K HG3 1.370 -83 K HD3 1.740 -83 K C 179.170 -83 K CA 59.920 -83 K CB 32.050 -83 K CG 24.990 -83 K CD 28.760 -83 K CE 42.360 -83 K N 118.350 -84 K H 8.190 -84 K HA 4.060 -84 K HB2 1.940 -84 K HB3 1.830 -84 K HG2 1.580 -84 K HG3 1.380 -84 K HD2 1.630 -84 K HD3 1.630 -84 K HE2 2.920 -84 K HE3 2.920 -84 K C 180.110 -84 K CA 59.580 -84 K CB 32.430 -84 K CG 25.410 -84 K CD 29.260 -84 K N 117.770 -85 T H 8.490 -85 T HA 3.530 -85 T HB 4.030 -85 T HG2 1.100 -85 T C 175.900 -85 T CA 67.160 -85 T CB 67.760 -85 T CG2 22.420 -85 T N 117.770 -86 A H 9.360 -86 A HA 4.040 -86 A HB 1.700 -86 A C 179.230 -86 A CA 55.750 -86 A CB 18.050 -86 A N 124.770 -87 N H 7.890 -87 N HA 4.490 -87 N HB2 2.900 -87 N HB3 2.860 -87 N HD21 7.680 -87 N HD22 6.940 -87 N C 178.060 -87 N CA 56.080 -87 N CB 37.810 -87 N N 115.260 -87 N ND2 115.810 -88 K H 7.390 -88 K HA 4.040 -88 K HB2 1.680 -88 K HB3 1.570 -88 K HG2 1.450 -88 K HG3 1.140 -88 K HD2 1.400 -88 K HD3 1.210 -88 K C 178.590 -88 K CA 59.290 -88 K CB 31.960 -88 K CG 24.960 -88 K CD 29.560 -88 K CE 41.460 -88 K N 120.630 -89 V H 8.130 -89 V HA 3.140 -89 V HB 1.650 -89 V HG1 0.940 -89 V C 176.970 -89 V CA 67.510 -89 V CB 31.240 -89 V CG1 25.270 -89 V CG2 20.820 -89 V N 118.650 -90 R H 8.440 -90 R HA 3.690 -90 R HB2 1.970 -90 R HB3 1.970 -90 R HG2 1.890 -90 R HG3 1.680 -90 R HD2 3.340 -90 R HD3 3.340 -90 R C 179.420 -90 R CA 60.150 -90 R CB 30.410 -90 R CG 28.350 -90 R CD 43.380 -90 R N 117.620 -91 S H 7.830 -91 S HA 4.210 -91 S HB2 3.990 -91 S HB3 3.990 -91 S C 177.240 -91 S CA 61.260 -91 S CB 62.470 -91 S N 112.910 -92 K H 8.220 -92 K HA 4.190 -92 K HB2 1.810 -92 K HB3 1.810 -92 K HG2 1.410 -92 K HG3 1.410 -92 K HD2 1.640 -92 K HD3 1.640 -92 K HE2 2.940 -92 K HE3 2.820 -92 K C 179.910 -92 K CA 59.270 -92 K CB 32.550 -92 K N 122.410 -93 L H 8.910 -93 L HA 4.100 -93 L HB2 1.970 -93 L HB3 1.470 -93 L HG 1.660 -93 L HD1 0.720 -93 L HD2 0.570 -93 L C 179.270 -93 L CA 58.150 -93 L CB 41.270 -93 L CD1 23.160 -93 L CD2 26.300 -93 L N 118.940 -94 K H 7.970 -94 K HA 4.220 -94 K HB2 2.020 -94 K HB3 1.980 -94 K HG2 1.510 -94 K HG3 1.510 -94 K HD2 1.730 -94 K HD3 1.730 -94 K HE2 2.930 -94 K HE3 2.930 -94 K C 178.490 -94 K CA 58.310 -94 K CB 31.460 -94 K CG 24.300 -94 K CD 28.260 -94 K N 119.820 -95 S H 7.890 -95 S HA 4.300 -95 S HB2 4.040 -95 S HB3 4.040 -95 S C 177.910 -95 S CA 62.060 -95 S CB 61.900 -95 S N 114.380 -96 I H 7.810 -96 I HA 3.910 -96 I HB 2.110 -96 I HG12 1.920 -96 I HG13 1.290 -96 I HG2 1.080 -96 I HD1 0.720 -96 I C 177.960 -96 I CA 65.040 -96 I CB 38.260 -96 I CG1 28.560 -96 I CG2 17.910 -96 I CD1 13.560 -96 I N 121.000 -97 E H 8.380 -97 E HA 3.360 -97 E HB2 2.230 -97 E HB3 1.880 -97 E HG2 2.060 -97 E HG3 2.000 -97 E C 178.410 -97 E CA 59.680 -97 E CB 29.580 -97 E CG 35.860 -97 E N 122.250 -98 Q H 8.490 -98 Q HA 4.080 -98 Q HB2 2.220 -98 Q HB3 2.070 -98 Q HG2 2.540 -98 Q HG3 2.380 -98 Q HE21 7.500 -98 Q HE22 6.800 -98 Q C 178.440 -98 Q CA 58.760 -98 Q CB 28.400 -98 Q CG 34.450 -98 Q N 117.320 -98 Q NE2 114.810 -99 S H 7.780 -99 S HA 4.270 -99 S HB2 4.030 -99 S HB3 4.030 -99 S C 176.740 -99 S CA 61.380 -99 S CB 62.620 -99 S N 115.120 -100 I H 7.860 -100 I HA 3.540 -100 I HB 1.890 -100 I HG12 1.740 -100 I HG13 0.690 -100 I HG2 0.800 -100 I HD1 0.620 -100 I C 177.110 -100 I CA 65.170 -100 I CB 38.160 -100 I CG1 29.360 -100 I CG2 17.580 -100 I CD1 14.360 -100 I N 122.220 -101 E H 8.030 -101 E HA 4.050 -101 E HB2 2.050 -101 E HB3 2.630 -101 E HG2 2.380 -101 E HG3 2.380 -101 E C 179.410 -101 E CA 58.790 -101 E CB 29.460 -101 E CG 36.260 -101 E N 118.350 -102 Q H 7.970 -102 Q HA 4.080 -102 Q HB2 2.150 -102 Q HB3 2.150 -102 Q HG2 2.430 -102 Q HG3 2.380 -102 Q HE21 7.440 -102 Q HE22 6.770 -102 Q C 178.010 -102 Q CA 57.950 -102 Q CB 28.570 -102 Q CG 33.950 -102 Q N 117.320 -102 Q NE2 114.690 -103 E H 7.820 -103 E HA 4.050 -103 E HB2 2.030 -103 E HB3 2.030 -103 E HG2 2.260 -103 E HG3 2.210 -103 E C 178.610 -103 E CA 58.490 -103 E CB 29.880 -103 E CG 36.430 -103 E N 119.090 -104 E H 8.560 -104 E HA 3.970 -104 E HB2 2.090 -104 E HB3 1.980 -104 E HG2 2.350 -104 E HG3 2.170 -104 E C 178.770 -104 E CA 58.750 -104 E CB 29.670 -104 E CG 37.000 -104 E N 119.970 -105 G H 8.020 -105 G HA2 3.920 -105 G HA3 3.880 -105 G C 174.650 -105 G CA 45.950 -105 G N 105.940 -106 L H 7.490 -106 L HA 4.340 -106 L HB2 1.700 -106 L HB3 1.550 -106 L HD1 0.860 -106 L HD2 0.830 -106 L CD1 25.170 -106 L CD2 22.730 -107 N H 8.190 -107 N HA 4.560 -107 N HB2 2.950 -107 N HB3 2.710 -107 N HD21 7.580 -107 N HD22 6.840 -107 N ND2 115.530 -108 R H 8.020 -108 R HA 4.330 -108 R HB2 1.830 -108 R HB3 1.730 -108 R HG2 1.570 -108 R HG3 1.570 -108 R HD2 3.110 -108 R HD3 3.110 -108 R CG 27.110 -108 R CD 43.300 -109 S H 8.330 -109 S HA 4.470 -109 S HB2 3.890 -109 S HB3 3.830 -110 S H 8.020 -110 S HA 4.400 -110 S HB2 4.050 -110 S HB3 3.900 -111 A H 8.790 -111 A HA 4.110 -111 A HB 1.450 -112 D H 8.080 -112 D HA 4.410 -112 D HB2 2.740 -112 D HB3 2.610 -113 L H 7.720 -113 L HA 3.860 -113 L HB2 1.750 -113 L HB3 1.620 -113 L HG 1.590 -113 L HD1 0.900 -113 L HD2 0.880 -113 L CD1 24.660 -113 L CD2 25.360 -114 R H 7.760 -114 R HA 3.960 -114 R HB2 1.960 -114 R HB3 1.960 -114 R HG2 1.770 -114 R HG3 1.590 -114 R HD2 3.200 -114 R HD3 3.200 -114 R CG 27.480 -114 R CD 43.360 -115 I H 7.760 -115 I HA 3.860 -115 I HB 2.030 -115 I HG12 1.790 -115 I HG13 1.290 -115 I HG2 1.070 -115 I HD1 0.990 -115 I CG1 29.130 -115 I CG2 17.760 -115 I CD1 13.090 -116 R H 7.810 -116 R HA 3.830 -116 R HB2 1.140 -116 R HB3 1.140 -116 R HG2 1.300 -116 R HG3 -0.230 -116 R HD2 2.570 -116 R HD3 2.460 -116 R CG 26.960 -116 R CD 43.890 -117 K H 8.550 -117 K HA 4.020 -117 K HB2 1.930 -117 K HB3 1.800 -117 K HG2 1.630 -117 K HG3 1.480 -117 K HD2 1.660 -117 K HD3 1.660 -117 K HE2 2.840 -117 K HE3 2.840 -117 K CG 26.160 -117 K CD 29.760 -118 T H 8.410 -118 T HA 4.080 -118 T HB 4.380 -118 T HG2 1.280 -118 T CG2 21.560 -119 Q H 8.540 -119 Q HA 4.200 -119 Q HB2 2.350 -119 Q HB3 2.310 -119 Q HG2 2.780 -119 Q HG3 2.440 -119 Q HE21 7.320 -119 Q HE22 6.860 -119 Q CG 33.950 -119 Q NE2 114.350 -120 H H 8.760 -120 H HA 3.920 -120 H HB2 3.310 -120 H HB3 3.100 -120 H HE1 7.630 -120 H CE1 138.780 -121 S H 8.630 -121 S HA 4.140 -122 T H 8.340 -122 T HA 3.960 -122 T HB 4.280 -122 T HG2 1.260 -122 T CG2 21.370 -123 L H 8.200 -123 L HA 3.950 -123 L HB2 1.820 -123 L HB3 1.190 -123 L HG 1.950 -123 L HD1 0.840 -123 L HD2 0.810 -123 L CD1 25.960 -123 L CD2 22.080 -124 S H 8.260 -124 S HA 4.030 -124 S HB2 3.780 -124 S HB3 3.780 -125 R H 7.990 -125 R HA 4.050 -125 R HB2 1.950 -125 R HB3 1.950 -125 R HG2 1.780 -125 R HG3 1.630 -125 R HD2 3.190 -125 R HD3 3.190 -125 R CG 27.260 -125 R CD 43.300 -126 K H 7.810 -126 K HA 4.190 -126 K HB2 1.990 -126 K HB3 1.990 -126 K HG2 1.550 -126 K HG3 1.550 -126 K HD2 1.730 -126 K HD3 1.730 -126 K HE2 2.860 -126 K HE3 2.860 -126 K CG 24.990 -126 K CD 29.160 -127 F H 8.500 -127 F HA 4.400 -127 F HB2 3.260 -127 F HB3 3.150 -127 F HD1 7.160 -127 F HD2 7.160 -127 F HE1 7.270 -127 F HE2 7.270 -127 F HZ 7.320 -127 F CD1 131.190 -127 F CD2 131.190 -127 F CE1 130.790 -127 F CE2 130.790 -128 V H 8.340 -128 V HA 3.320 -128 V HB 2.200 -128 V HG1 1.080 -128 V HG2 0.900 -128 V CG1 23.070 -128 V CG2 21.080 -129 E H 8.200 -129 E HA 4.020 -129 E HB2 2.260 -129 E HB3 2.180 -129 E HG2 2.490 -129 E HG3 2.240 -129 E CG 36.460 -130 V H 8.270 -130 V HA 4.030 -130 V HB 2.180 -130 V HG1 1.140 -130 V HG2 1.070 -130 V CG1 23.110 -130 V CG2 21.350 -131 M H 8.180 -131 M HA 4.660 -131 M HB2 1.810 -131 M HB3 1.810 -131 M HG2 1.930 -131 M HG3 1.650 -131 M HE 1.780 -131 M CG 32.420 -131 M CE 15.860 -132 S H 8.500 -132 S HA 4.320 -132 S HB2 4.040 -132 S HB3 4.040 -133 E H 7.730 -133 E HA 4.230 -133 E HB2 2.270 -133 E HB3 2.180 -133 E HG2 2.300 -133 E HG3 2.300 -133 E CG 35.650 -134 Y H 8.400 -134 Y HA 4.250 -134 Y HB2 3.240 -134 Y HB3 3.180 -134 Y HD1 6.990 -134 Y HD2 6.990 -134 Y HE1 6.660 -134 Y HE2 6.660 -134 Y CD1 132.850 -134 Y CD2 132.850 -134 Y CE1 118.250 -134 Y CE2 118.250 -135 N H 8.800 -135 N HA 4.130 -135 N HB2 2.840 -135 N HB3 2.770 -135 N HD21 7.570 -135 N HD22 6.830 -135 N ND2 115.100 -136 A H 8.010 -136 A HA 4.150 -136 A HB 1.500 -137 T H 7.850 -137 T HA 4.200 -137 T HB 4.260 -137 T HG2 1.320 -137 T CG2 21.540 -138 Q H 7.900 -138 Q HA 4.030 -138 Q HB2 1.950 -138 Q HB3 1.890 -138 Q HG2 2.040 -138 Q HG3 1.970 -138 Q HE21 6.610 -138 Q HE22 6.530 -138 Q CG 33.930 -138 Q NE2 113.790 -139 S H 8.020 -139 S HA 4.140 -139 S HB2 3.890 -139 S HB3 3.890 -140 D H 7.960 -140 D HA 4.400 -140 D HB2 2.690 -140 D HB3 2.650 -141 Y H 7.840 -141 Y HA 4.110 -141 Y HB2 2.660 -141 Y HB3 2.540 -141 Y HD1 6.770 -141 Y HD2 6.770 -141 Y HE1 6.640 -141 Y HE2 6.640 -141 Y CD1 132.680 -141 Y CD2 132.680 -141 Y CE1 117.900 -141 Y CE2 117.900 -142 R H 8.000 -142 R HA 3.850 -142 R HB2 1.810 -142 R HB3 1.810 -142 R HG2 1.660 -142 R HG3 1.530 -142 R HD2 3.140 -142 R HD3 3.140 -142 R CG 27.350 -142 R CD 43.260 -143 E H 7.970 -143 E HA 4.080 -143 E HB2 2.030 -143 E HB3 2.030 -143 E HG2 2.270 -143 E HG3 2.270 -143 E CG 36.080 -144 R H 7.900 -144 R HA 4.260 -144 R HB2 1.870 -144 R HB3 1.620 -144 R HG2 1.710 -144 R HG3 1.620 -144 R HD2 3.110 -144 R HD3 3.110 -144 R CG 27.500 -144 R CD 43.440 -145 S H 7.830 -145 S HA 4.280 -145 S HB2 3.690 -145 S HB3 3.540 -146 K H 7.570 -146 K HA 4.070 -146 K HB2 1.770 -146 K HB3 1.700 -146 K HG2 1.370 -146 K HG3 1.370 -146 K HD2 1.640 -146 K HD3 1.640 -146 K HE2 2.940 -146 K HE3 2.940 -146 K CG 24.820 -146 K CD 29.360 - -S2 -46 0.840638314716 K -57 0.863551918977 K -60 0.87101008784 A -77 0.889959497592 E -90 0.932108627104 R -95 0.904903653364 S -103 0.886855698061 E -116 0.864470933777 R - -pH -6.30 diff --git a/train_model/shifts/R096_bmr5352.tab b/train_model/shifts/R096_bmr5352.tab deleted file mode 100644 index 18850d2..0000000 --- a/train_model/shifts/R096_bmr5352.tab +++ /dev/null @@ -1,2143 +0,0 @@ -DATA SEQUENCE MIVTDNSIGNHDGYDYEFWKDSGGSGTMILNHGGTFSAQWNNVNNILFRKGKKFNETQTHQQVGNMSINYGANFQPNGNAYLCVYGWTVDPLVEYYIVDSWGNWRPGATPKGTITVDGGTYDIYETLRVNQPSIKGIATFKQYWSVRRSKRTSGTISVSNHFRAWENLGMNMGKMYEVALTVEGYQSSGSANVYSNTLRINGNPLS - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 M HA 4.080 -1 M HB2 2.100 -1 M HB3 1.800 -1 M HG2 2.500 -1 M HG3 2.270 -1 M C 171.350 -1 M CA 55.340 -1 M CB 33.990 -1 M CG 31.220 -2 I H 8.870 -2 I HA 4.720 -2 I HB 1.720 -2 I HG12 1.600 -2 I HG13 1.010 -2 I HG2 0.860 -2 I HD1 0.860 -2 I C 174.570 -2 I CA 61.230 -2 I CB 39.820 -2 I CG1 27.920 -2 I CG2 17.530 -2 I CD1 13.420 -2 I N 127.500 -3 V H 9.310 -3 V HA 4.380 -3 V HB 2.120 -3 V HG1 1.070 -3 V HG2 0.810 -3 V C 175.230 -3 V CA 61.440 -3 V CB 34.740 -3 V CG1 22.610 -3 V CG2 20.810 -3 V N 127.980 -4 T H 8.680 -4 T HA 4.800 -4 T HB 4.680 -4 T HG2 1.220 -4 T C 172.460 -4 T CA 60.720 -4 T CB 70.240 -4 T CG2 21.720 -4 T N 114.070 -5 D H 7.040 -5 D HA 4.530 -5 D HB2 2.570 -5 D HB3 2.490 -5 D C 173.820 -5 D CA 52.310 -5 D CB 44.090 -5 D CG 180.920 -5 D N 119.910 -6 N H 8.380 -6 N HA 4.820 -6 N HB2 2.870 -6 N HB3 2.800 -6 N C 176.130 -6 N CA 54.410 -6 N CB 37.320 -6 N CG 175.500 -6 N N 119.260 -7 S H 8.690 -7 S HA 4.820 -7 S HB2 4.030 -7 S HB3 4.030 -7 S C 171.530 -7 S CA 58.390 -7 S CB 66.160 -7 S N 117.680 -8 I H 8.150 -8 I HA 4.510 -8 I HB 1.670 -8 I HG12 1.530 -8 I HG13 0.920 -8 I HG2 0.840 -8 I HD1 0.840 -8 I C 174.830 -8 I CA 59.620 -8 I CB 42.100 -8 I CG1 27.130 -8 I CG2 17.410 -8 I CD1 13.940 -8 I N 121.280 -9 G H 6.820 -9 G HA2 4.040 -9 G HA3 3.760 -9 G C 170.450 -9 G CA 45.650 -9 G N 109.560 -10 N H 8.820 -10 N HA 5.680 -10 N HB2 2.680 -10 N HB3 2.550 -10 N C 174.070 -10 N CA 52.830 -10 N CB 42.500 -10 N CG 175.900 -10 N N 120.860 -11 H H 9.990 -11 H HA 4.870 -11 H HB2 3.170 -11 H HB3 2.860 -11 H HD2 7.240 -11 H HE1 7.250 -11 H C 173.600 -11 H CA 57.590 -11 H CB 35.750 -11 H CG 135.240 -11 H CD2 117.460 -11 H CE1 138.600 -11 H N 127.800 -11 H ND1 166.640 -12 D H 8.910 -12 D HA 4.240 -12 D HB2 3.290 -12 D HB3 2.320 -12 D C 174.810 -12 D CA 54.530 -12 D CB 39.630 -12 D CG 181.440 -12 D N 127.420 -13 G H 7.630 -13 G HA2 4.280 -13 G HA3 3.670 -13 G C 174.420 -13 G CA 45.550 -13 G N 101.820 -14 Y H 8.190 -14 Y HA 4.590 -14 Y HB2 3.310 -14 Y HB3 2.770 -14 Y C 175.920 -14 Y CA 57.340 -14 Y CB 40.340 -14 Y N 121.120 -15 D H 8.950 -15 D HA 5.350 -15 D HB2 2.940 -15 D HB3 2.230 -15 D C 175.460 -15 D CA 55.290 -15 D CB 41.480 -15 D CG 180.890 -15 D N 124.160 -16 Y H 9.440 -16 Y HA 5.910 -16 Y HB2 3.140 -16 Y HB3 2.600 -16 Y C 174.180 -16 Y CA 54.510 -16 Y CB 43.930 -16 Y N 124.900 -17 E H 8.530 -17 E HA 5.020 -17 E HB2 1.910 -17 E HB3 1.550 -17 E HG2 2.470 -17 E HG3 2.030 -17 E C 173.670 -17 E CA 56.470 -17 E CB 32.630 -17 E CG 35.530 -17 E CD 181.260 -17 E N 121.050 -18 F H 8.970 -18 F HA 5.130 -18 F HB2 3.260 -18 F HB3 3.150 -18 F C 174.890 -18 F CA 55.350 -18 F CB 42.920 -18 F N 129.730 -19 W H 8.520 -19 W HB2 3.100 -19 W HB3 2.870 -19 W HD1 7.400 -19 W HE1 9.900 -19 W C 172.030 -19 W CA 58.270 -19 W CB 32.620 -19 W CG 111.600 -19 W CD1 127.720 -19 W CE2 138.550 -19 W N 131.810 -19 W NE1 129.210 -20 K H 8.510 -20 K HA 4.570 -20 K HB2 1.850 -20 K HB3 1.290 -20 K HG2 1.550 -20 K C 174.690 -20 K CA 54.530 -20 K CB 34.450 -20 K CG 19.820 -20 K CD 28.470 -20 K CE 39.990 -20 K N 126.080 -21 D H 7.560 -21 D HA 4.380 -21 D HB2 3.200 -21 D HB3 2.800 -21 D C 175.600 -21 D CA 51.260 -21 D CB 40.020 -21 D CG 178.670 -21 D N 120.530 -22 S H 7.980 -22 S HA 4.180 -22 S HB2 3.890 -22 S HB3 3.890 -22 S C 175.070 -22 S CA 60.510 -22 S CB 63.250 -22 S N 113.190 -23 G H 8.370 -23 G HA2 4.510 -23 G HA3 3.770 -23 G C 176.150 -23 G CA 44.320 -23 G N 111.540 -24 G H 8.730 -24 G HA2 4.230 -24 G HA3 3.850 -24 G C 173.600 -24 G CA 46.310 -24 G N 113.590 -25 S H 8.660 -25 S HA 4.940 -25 S HB2 4.010 -25 S HB3 3.950 -25 S C 172.340 -25 S CA 56.960 -25 S CB 66.460 -25 S N 112.330 -26 G H 9.050 -26 G HA2 5.340 -26 G HA3 3.990 -26 G C 171.690 -26 G CA 46.350 -26 G N 107.290 -27 T H 9.220 -27 T HA 4.950 -27 T HB 3.920 -27 T HG2 1.140 -27 T C 172.440 -27 T CA 62.200 -27 T CB 72.550 -27 T CG2 22.030 -27 T N 114.090 -28 M H 9.590 -28 M HA 5.420 -28 M HB2 2.350 -28 M HB3 2.240 -28 M HG2 2.570 -28 M HG3 2.380 -28 M C 173.230 -28 M CA 53.910 -28 M CB 37.130 -28 M CG 33.170 -28 M N 129.590 -29 I H 9.160 -29 I HA 4.950 -29 I HB 1.970 -29 I HG12 1.530 -29 I HG13 1.000 -29 I HG2 0.780 -29 I HD1 0.780 -29 I C 175.840 -29 I CA 60.550 -29 I CB 38.110 -29 I CG1 27.640 -29 I CG2 17.290 -29 I CD1 12.950 -29 I N 127.860 -30 L H 8.570 -30 L HA 4.180 -30 L HB2 1.030 -30 L HB3 0.410 -30 L HG 1.190 -30 L HD1 -0.090 -30 L HD2 -0.090 -30 L C 174.350 -30 L CA 54.560 -30 L CB 39.940 -30 L CG 25.810 -30 L CD1 24.650 -30 L CD2 22.960 -30 L N 125.470 -31 N H 7.420 -31 N HA 5.180 -31 N HB2 2.990 -31 N HB3 2.580 -31 N C 173.510 -31 N CA 51.430 -31 N CB 41.740 -31 N CG 176.310 -31 N N 124.460 -32 H H 7.860 -32 H HA 4.610 -32 H HB2 3.300 -32 H HB3 3.300 -32 H HD2 7.400 -32 H HE1 8.680 -32 H C 177.570 -32 H CA 56.490 -32 H CB 29.240 -32 H CG 130.840 -32 H CD2 120.140 -32 H CE1 136.440 -32 H N 111.980 -32 H ND1 180.230 -32 H NE2 173.890 -33 G H 10.880 -33 G HA2 3.900 -33 G HA3 3.900 -33 G C 173.900 -33 G CA 46.790 -33 G N 116.550 -34 G H 9.070 -34 G HA2 3.490 -34 G HA3 2.980 -34 G C 175.680 -34 G CA 44.840 -34 G N 117.470 -35 T H 7.980 -35 T HA 4.810 -35 T HB 4.190 -35 T HG2 1.020 -35 T C 175.060 -35 T CA 63.260 -35 T CB 70.150 -35 T CG2 21.640 -35 T N 111.770 -36 F H 8.000 -36 F HA 5.430 -36 F HB2 3.440 -36 F HB3 3.010 -36 F C 171.830 -36 F CA 56.990 -36 F CB 39.940 -36 F N 113.780 -37 S H 9.570 -37 S HA 5.210 -37 S HB2 4.070 -37 S HB3 3.930 -37 S C 172.480 -37 S CA 56.590 -37 S CB 65.750 -37 S N 114.770 -38 A H 9.430 -38 A HA 5.200 -38 A HB 0.380 -38 A C 175.780 -38 A CA 51.100 -38 A CB 21.150 -38 A N 125.820 -39 Q H 8.690 -39 Q HA 5.020 -39 Q HB2 2.100 -39 Q HB3 2.100 -39 Q HG2 2.390 -39 Q HG3 2.110 -39 Q C 173.710 -39 Q CA 55.300 -39 Q CB 32.110 -39 Q CG 33.850 -39 Q CD 180.100 -39 Q N 122.020 -40 W H 8.980 -40 W HA 5.850 -40 W HB2 3.730 -40 W HB3 3.470 -40 W HD1 7.300 -40 W HE1 9.580 -40 W C 174.260 -40 W CA 56.940 -40 W CB 33.600 -40 W CG 110.800 -40 W CD1 128.780 -40 W CE2 138.870 -40 W N 122.900 -40 W NE1 127.870 -41 N H 9.240 -41 N HA 5.160 -41 N HB2 2.660 -41 N HB3 2.550 -41 N C 172.500 -41 N CA 53.060 -41 N CB 42.070 -41 N CG 175.900 -41 N N 119.940 -42 N H 8.940 -42 N HA 4.240 -42 N HB2 2.990 -42 N HB3 2.700 -42 N C 173.590 -42 N CA 54.120 -42 N CB 37.180 -42 N CG 178.330 -42 N N 122.050 -43 V H 7.490 -43 V HA 4.310 -43 V HB 2.390 -43 V HG1 1.100 -43 V HG2 0.830 -43 V C 176.390 -43 V CA 59.810 -43 V CB 32.120 -43 V CG1 23.730 -43 V CG2 17.510 -43 V N 107.240 -44 N H 9.850 -44 N HA 4.900 -44 N HB2 3.520 -44 N HB3 2.870 -44 N C 174.430 -44 N CA 56.790 -44 N CB 38.550 -44 N CG 177.660 -44 N N 121.460 -45 N H 9.470 -45 N HA 5.350 -45 N HB2 2.840 -45 N HB3 2.760 -45 N C 171.730 -45 N CA 52.920 -45 N CB 42.880 -45 N CG 176.670 -45 N N 118.250 -46 I H 8.160 -46 I HA 5.090 -46 I HB 1.140 -46 I HG2 0.490 -46 I HD1 0.210 -46 I C 171.500 -46 I CA 59.080 -46 I CB 42.430 -46 I CG1 27.150 -46 I CG2 17.670 -46 I CD1 16.020 -46 I N 120.160 -47 L H 9.190 -47 L HA 4.910 -47 L HB2 1.340 -47 L HB3 1.110 -47 L HD1 0.620 -47 L HD2 0.180 -47 L C 174.160 -47 L CA 55.580 -47 L CB 47.180 -47 L CG 28.510 -47 L CD1 26.070 -47 L CD2 25.210 -47 L N 125.410 -48 F H 8.720 -48 F HA 5.080 -48 F HB2 3.050 -48 F HB3 2.880 -48 F C 175.040 -48 F CA 55.340 -48 F CB 42.260 -48 F N 119.530 -49 R H 8.420 -49 R HA 5.430 -49 R HB2 1.700 -49 R HB3 1.700 -49 R HG2 1.610 -49 R HG3 1.250 -49 R HD2 2.900 -49 R HD3 2.650 -49 R C 175.290 -49 R CA 55.140 -49 R CB 35.070 -49 R CG 26.390 -49 R CD 45.950 -49 R N 118.370 -50 K H 8.230 -50 K HA 5.160 -50 K HB2 1.900 -50 K HB3 1.840 -50 K HG2 1.680 -50 K HG3 1.520 -50 K HE2 3.220 -50 K HE3 2.900 -50 K C 176.750 -50 K CA 57.170 -50 K CB 39.380 -50 K CG 29.770 -50 K CD 31.370 -50 K CE 41.970 -50 K N 120.220 -51 G H 9.430 -51 G HA2 4.600 -51 G HA3 4.330 -51 G C 169.080 -51 G CA 46.970 -51 G N 114.180 -52 K H 9.360 -52 K HA 4.990 -52 K HB2 1.450 -52 K HB3 1.340 -52 K HG2 0.420 -52 K HG3 0.290 -52 K HD2 1.680 -52 K HD3 1.680 -52 K HE2 2.760 -52 K HE3 2.520 -52 K C 173.630 -52 K CA 53.960 -52 K CB 36.600 -52 K CG 24.660 -52 K CD 28.230 -52 K CE 42.260 -52 K N 128.240 -53 K H 9.090 -53 K HA 4.730 -53 K HB2 1.540 -53 K HB3 1.380 -53 K HG2 1.060 -53 K HG3 1.060 -53 K HE2 2.840 -53 K HE3 2.840 -53 K C 175.960 -53 K CA 54.210 -53 K CB 34.470 -53 K CG 25.630 -53 K CD 28.880 -53 K CE 43.050 -53 K N 125.840 -54 F H 8.270 -54 F HA 4.820 -54 F HB2 3.430 -54 F HB3 2.420 -54 F C 175.880 -54 F CA 56.200 -54 F CB 42.090 -54 F N 119.430 -55 N H 8.150 -55 N HA 4.810 -55 N HB2 3.320 -55 N HB3 2.800 -55 N C 174.910 -55 N CA 52.690 -55 N CB 37.760 -55 N CG 178.330 -55 N N 117.550 -56 E H 7.410 -56 E HA 3.520 -56 E HB2 2.410 -56 E HB3 2.160 -56 E HG2 2.300 -56 E HG3 2.050 -56 E C 174.750 -56 E CA 57.720 -56 E CB 26.440 -56 E CG 36.700 -56 E CD 182.500 -56 E N 109.230 -57 T H 8.270 -57 T HB 4.250 -57 T HG2 1.130 -57 T C 175.690 -57 T CA 62.090 -57 T CB 71.990 -57 T CG2 20.600 -57 T N 105.390 -58 Q H 9.290 -58 Q HA 5.060 -58 Q HB2 2.080 -58 Q HB3 1.900 -58 Q HG2 2.500 -58 Q HG3 2.080 -58 Q C 175.910 -58 Q CA 54.710 -58 Q CB 34.590 -58 Q CG 34.440 -58 Q CD 180.320 -58 Q N 123.780 -59 T H 8.740 -59 T HA 4.610 -59 T HB 4.460 -59 T HG2 1.190 -59 T C 176.310 -59 T CA 60.750 -59 T CB 70.430 -59 T CG2 21.960 -59 T N 113.860 -60 H H 10.630 -60 H HA 3.940 -60 H HB2 3.260 -60 H HB3 3.160 -60 H HD2 7.230 -60 H HE1 7.470 -60 H C 177.950 -60 H CA 60.520 -60 H CB 30.260 -60 H CG 135.200 -60 H CD2 120.130 -60 H CE1 136.260 -60 H N 121.990 -60 H ND1 248.530 -60 H NE2 167.850 -61 Q H 7.970 -61 Q HA 3.650 -61 Q HB2 1.720 -61 Q HB3 1.720 -61 Q HG2 2.440 -61 Q HG3 2.010 -61 Q C 178.790 -61 Q CA 59.650 -61 Q CB 27.240 -61 Q CG 34.040 -61 Q CD 179.940 -61 Q N 120.220 -62 Q H 7.290 -62 Q HA 3.900 -62 Q HB2 2.350 -62 Q HB3 1.960 -62 Q HG2 2.360 -62 Q HG3 2.360 -62 Q C 178.000 -62 Q CA 57.660 -62 Q CB 28.820 -62 Q CG 34.730 -62 Q CD 180.330 -62 Q N 118.520 -63 V H 7.790 -63 V HA 3.430 -63 V HB 2.110 -63 V HG1 0.920 -63 V HG2 0.510 -63 V C 176.270 -63 V CA 66.560 -63 V CB 32.080 -63 V CG1 22.380 -63 V CG2 22.380 -63 V N 120.540 -64 G H 7.700 -64 G HA2 4.690 -64 G HA3 3.610 -64 G C 172.460 -64 G CA 42.970 -64 G N 103.560 -65 N H 7.860 -65 N HA 4.620 -65 N HB2 2.780 -65 N HB3 2.710 -65 N C 176.100 -65 N CA 53.830 -65 N CB 39.790 -65 N CG 176.460 -65 N N 115.050 -66 M H 9.530 -66 M HA 5.320 -66 M HB2 1.930 -66 M HB3 1.550 -66 M HG2 2.560 -66 M HG3 2.560 -66 M C 175.310 -66 M CA 54.800 -66 M CB 37.800 -66 M CG 33.360 -66 M N 127.130 -67 S H 8.700 -67 S HA 5.090 -67 S HB2 3.710 -67 S HB3 3.710 -67 S C 172.390 -67 S CA 57.090 -67 S CB 65.460 -67 S N 116.430 -68 I H 8.910 -68 I HA 5.390 -68 I HB 1.540 -68 I HG12 1.200 -68 I HG2 1.020 -68 I HD1 1.020 -68 I C 174.330 -68 I CA 59.810 -68 I CB 43.200 -68 I CG1 30.080 -68 I CG2 17.450 -68 I CD1 15.040 -68 I N 125.230 -69 N H 8.660 -69 N HA 5.660 -69 N HB2 2.740 -69 N HB3 2.740 -69 N C 173.760 -69 N CA 52.050 -69 N CB 41.180 -69 N CG 176.510 -69 N N 127.060 -70 Y H 9.470 -70 Y HA 5.240 -70 Y HB2 2.980 -70 Y HB3 2.720 -70 Y C 173.900 -70 Y CA 55.610 -70 Y CB 43.700 -70 Y N 123.890 -71 G H 8.470 -71 G HA2 3.960 -71 G HA3 3.270 -71 G C 170.450 -71 G CA 45.480 -71 G N 109.960 -72 A H 8.920 -72 A HA 5.250 -72 A HB 1.260 -72 A C 176.330 -72 A CA 50.410 -72 A CB 23.330 -72 A N 123.140 -73 N H 9.120 -73 N HA 5.340 -73 N HB2 3.110 -73 N HB3 2.950 -73 N C 174.810 -73 N CA 52.520 -73 N CB 39.420 -73 N CG 176.070 -73 N N 119.830 -74 F H 9.520 -74 F HA 5.080 -74 F HB2 3.290 -74 F HB3 2.880 -74 F C 171.990 -74 F CA 56.720 -74 F CB 42.130 -74 F N 129.110 -75 Q H 8.630 -75 Q C 172.600 -75 Q CA 52.930 -75 Q CB 29.250 -75 Q N 125.050 -76 P HA 4.370 -76 P HB2 2.150 -76 P HB3 1.660 -76 P HG3 1.370 -76 P HD2 3.340 -76 P HD3 3.340 -76 P C 175.380 -76 P CA 63.040 -76 P CB 33.240 -76 P CG 26.710 -76 P CD 48.840 -77 N H 8.890 -77 N HA 5.000 -77 N HB2 2.790 -77 N HB3 2.530 -77 N C 174.130 -77 N CA 52.270 -77 N CB 38.040 -77 N CG 177.310 -77 N N 121.410 -78 G H 8.220 -78 G HA2 4.560 -78 G HA3 3.870 -78 G C 173.300 -78 G CA 44.360 -78 G N 110.230 -79 N H 8.910 -79 N HA 5.150 -79 N HB2 3.850 -79 N HB3 3.250 -79 N C 175.410 -79 N CA 54.450 -79 N CB 38.470 -79 N CG 176.790 -79 N N 123.490 -80 A H 8.270 -80 A HA 5.070 -80 A HB 1.710 -80 A C 175.190 -80 A CA 52.030 -80 A CB 23.670 -80 A N 128.480 -81 Y H 9.360 -81 Y HA 5.950 -81 Y HB2 3.660 -81 Y HB3 3.190 -81 Y C 173.970 -81 Y CA 53.680 -81 Y CB 42.630 -81 Y N 115.140 -82 L H 8.140 -82 L HA 4.960 -82 L HB2 1.290 -82 L HB3 -0.420 -82 L HD1 0.830 -82 L HD2 0.570 -82 L C 175.570 -82 L CA 53.850 -82 L CB 42.580 -82 L CG 27.240 -82 L CD1 27.240 -82 L CD2 22.620 -82 L N 124.280 -83 C H 9.440 -83 C HA 6.000 -83 C HB2 3.250 -83 C HB3 3.080 -83 C C 172.220 -83 C CA 54.300 -83 C CB 33.700 -83 C N 120.940 -84 V H 9.320 -84 V HA 4.760 -84 V HB 1.960 -84 V HG1 0.920 -84 V HG2 0.510 -84 V C 173.180 -84 V CA 62.280 -84 V CB 32.360 -84 V CG1 24.950 -84 V CG2 22.600 -84 V N 119.790 -85 Y H 8.930 -85 Y HA 5.220 -85 Y HB2 2.850 -85 Y HB3 2.710 -85 Y C 173.130 -85 Y CA 54.650 -85 Y CB 43.700 -85 Y N 130.340 -86 G H 5.660 -86 G HA2 3.790 -86 G HA3 2.930 -86 G C 169.260 -86 G CA 44.680 -86 G N 109.240 -87 W H 6.800 -87 W HA 6.120 -87 W HB2 3.160 -87 W HB3 2.660 -87 W HD1 6.760 -87 W HE1 9.240 -87 W C 178.270 -87 W CA 54.750 -87 W CB 35.560 -87 W CG 111.830 -87 W CD1 125.240 -87 W CE2 138.220 -87 W N 111.420 -87 W NE1 129.830 -88 T H 9.680 -88 T HA 5.320 -88 T HB 3.970 -88 T HG2 1.090 -88 T C 172.270 -88 T CA 60.460 -88 T CB 71.430 -88 T CG2 21.260 -88 T N 112.570 -89 V H 8.920 -89 V HA 4.260 -89 V HB 1.930 -89 V HG1 0.780 -89 V HG2 0.780 -89 V C 175.040 -89 V CA 60.300 -89 V CB 34.390 -89 V CG1 21.570 -89 V CG2 19.340 -89 V N 112.370 -90 D H 8.420 -90 D HA 4.260 -90 D HB2 3.000 -90 D HB3 2.580 -90 D C 173.460 -90 D CA 54.940 -90 D CB 39.970 -90 D CG 181.360 -90 D N 118.410 -91 P HA 4.430 -91 P HB2 2.250 -91 P HB3 1.910 -91 P HG2 1.700 -91 P HG3 1.540 -91 P HD2 3.280 -91 P HD3 3.120 -91 P C 175.080 -91 P CA 62.540 -91 P CB 34.940 -91 P CG 23.980 -91 P CD 50.870 -92 L H 8.100 -92 L HA 5.060 -92 L HB2 2.100 -92 L HB3 1.480 -92 L HD1 0.870 -92 L HD2 0.740 -92 L C 174.910 -92 L CA 54.660 -92 L CB 42.240 -92 L CG 26.840 -92 L CD1 26.060 -92 L CD2 24.340 -92 L N 121.560 -93 V H 8.130 -93 V HA 4.550 -93 V HB 2.010 -93 V HG1 0.440 -93 V HG2 -0.230 -93 V C 173.180 -93 V CA 60.820 -93 V CB 36.620 -93 V CG1 21.190 -93 V CG2 19.480 -93 V N 130.550 -94 E H 7.990 -94 E HA 6.310 -94 E HB2 3.410 -94 E HB3 1.520 -94 E HG2 1.080 -94 E HG3 0.220 -94 E C 173.900 -94 E CA 53.410 -94 E CB 32.220 -94 E CG 35.810 -94 E CD 182.680 -94 E N 129.950 -95 Y H 7.650 -95 Y HA 5.540 -95 Y HB2 3.390 -95 Y HB3 1.940 -95 Y C 170.940 -95 Y CA 54.640 -95 Y CB 42.610 -95 Y N 123.310 -96 Y H 8.300 -96 Y HA 5.250 -96 Y HB2 2.470 -96 Y HB3 2.190 -96 Y C 176.730 -96 Y CA 57.060 -96 Y CB 45.910 -96 Y N 114.000 -97 I H 9.680 -97 I HA 5.040 -97 I HB 1.590 -97 I HG2 0.420 -97 I HD1 0.120 -97 I C 176.100 -97 I CA 60.910 -97 I CB 39.530 -97 I CG1 27.000 -97 I CG2 16.340 -97 I CD1 15.120 -97 I N 121.780 -98 V H 9.950 -98 V HA 4.410 -98 V HB 2.580 -98 V HG1 1.420 -98 V HG2 1.180 -98 V C 174.290 -98 V CA 62.950 -98 V CB 33.910 -98 V CG1 22.830 -98 V CG2 21.700 -98 V N 125.820 -99 D H 8.200 -99 D HA 5.660 -99 D HB2 3.250 -99 D HB3 2.270 -99 D C 175.670 -99 D CA 54.780 -99 D CB 42.970 -99 D CG 179.470 -99 D N 129.000 -100 S H 8.160 -100 S HA 4.430 -100 S HB2 4.340 -100 S HB3 3.400 -100 S C 172.910 -100 S CA 57.170 -100 S CB 63.420 -100 S N 107.690 -101 W H 7.620 -101 W HA 6.540 -101 W HB2 3.930 -101 W HB3 3.750 -101 W HD1 6.870 -101 W HE1 10.390 -101 W C 174.950 -101 W CA 56.260 -101 W CB 29.900 -101 W CG 110.210 -101 W CD1 127.370 -101 W CE2 137.920 -101 W N 120.260 -101 W NE1 131.440 -102 G H 9.390 -102 G HA2 4.670 -102 G HA3 4.530 -102 G C 174.060 -102 G CA 45.170 -102 G N 110.480 -103 N H 8.230 -103 N HA 4.780 -103 N HB2 3.180 -103 N HB3 2.950 -103 N C 175.480 -103 N CA 54.060 -103 N CB 37.800 -103 N CG 176.390 -103 N N 124.110 -104 W H 8.420 -104 W HA 4.860 -104 W HB2 3.200 -104 W HB3 3.010 -104 W HD1 7.290 -104 W HE1 9.890 -104 W C 173.450 -104 W CA 57.330 -104 W CB 30.530 -104 W CG 110.800 -104 W CD1 127.420 -104 W CE2 138.550 -104 W N 122.080 -104 W NE1 130.130 -105 R H 8.040 -105 R HA 2.790 -105 R C 171.580 -105 R CA 52.210 -105 R CB 30.240 -105 R N 132.730 -107 P HA 3.340 -107 P HB2 0.980 -107 P HB3 -1.070 -107 P HG2 -0.020 -107 P HG3 -0.330 -107 P HD2 1.750 -107 P HD3 1.750 -107 P C 175.820 -107 P CA 62.740 -107 P CB 30.840 -107 P CG 22.840 -107 P CD 46.270 -108 G H 7.880 -108 G HA2 4.030 -108 G HA3 3.660 -108 G C 172.710 -108 G CA 46.310 -108 G N 113.320 -109 A H 6.190 -109 A HA 4.720 -109 A HB 1.250 -109 A C 175.170 -109 A CA 50.350 -109 A CB 21.800 -109 A N 120.220 -110 T H 8.490 -110 T HA 5.000 -110 T C 172.820 -110 T CA 60.340 -110 T CB 69.790 -110 T N 117.450 -111 P HA 4.090 -111 P HB2 1.840 -111 P HB3 1.650 -111 P HG2 2.040 -111 P HD2 3.840 -111 P HD3 3.840 -111 P C 177.230 -111 P CA 63.140 -111 P CB 32.340 -111 P CG 26.990 -111 P CD 51.040 -112 K H 9.260 -112 K HA 4.480 -112 K HB2 1.760 -112 K HB3 1.610 -112 K HD2 2.230 -112 K HD3 1.960 -112 K HE2 3.000 -112 K HE3 3.000 -112 K C 175.840 -112 K CA 55.280 -112 K CB 34.100 -112 K CG 23.980 -112 K CD 29.400 -112 K CE 41.510 -112 K N 119.610 -113 G H 7.350 -113 G HA2 4.150 -113 G HA3 4.150 -113 G C 171.080 -113 G CA 44.950 -113 G N 104.390 -114 T H 8.310 -114 T HA 5.580 -114 T HB 3.960 -114 T HG2 1.190 -114 T C 173.370 -114 T CA 60.300 -114 T CB 73.570 -114 T CG2 22.120 -114 T N 111.170 -115 I H 9.060 -115 I HA 4.690 -115 I HB 1.750 -115 I HG12 1.460 -115 I HG13 0.760 -115 I HG2 0.890 -115 I HD1 0.290 -115 I C 173.260 -115 I CA 59.740 -115 I CB 40.830 -115 I CG1 27.870 -115 I CG2 16.420 -115 I CD1 13.400 -115 I N 118.180 -116 T H 8.700 -116 T HA 5.530 -116 T HB 4.010 -116 T HG2 1.160 -116 T C 173.520 -116 T CA 61.320 -116 T CB 69.590 -116 T CG2 20.770 -116 T N 125.640 -117 V H 9.150 -117 V HA 4.390 -117 V HB 1.880 -117 V HG1 0.890 -117 V HG2 0.530 -117 V C 172.730 -117 V CA 60.550 -117 V CB 33.140 -117 V CG1 21.190 -117 V CG2 19.040 -117 V N 127.640 -118 D H 9.070 -118 D HA 4.420 -118 D HB2 3.420 -118 D HB3 3.130 -118 D C 177.360 -118 D CA 55.540 -118 D CB 40.570 -118 D CG 181.190 -118 D N 121.810 -119 G H 8.910 -119 G HA2 4.200 -119 G HA3 3.780 -119 G C 174.030 -119 G CA 45.880 -119 G N 104.840 -120 G H 8.140 -120 G HA2 4.740 -120 G HA3 3.610 -120 G C 170.880 -120 G CA 43.890 -120 G N 109.050 -121 T H 8.300 -121 T HA 5.160 -121 T HB 3.790 -121 T HG2 1.100 -121 T C 172.240 -121 T CA 62.540 -121 T CB 70.650 -121 T CG2 21.250 -121 T N 115.460 -122 Y H 9.740 -122 Y HA 5.180 -122 Y HB2 3.310 -122 Y HB3 2.730 -122 Y C 175.980 -122 Y CA 55.680 -122 Y CB 39.370 -122 Y N 125.020 -123 D H 8.480 -123 D HA 5.160 -123 D HB2 2.620 -123 D HB3 2.040 -123 D C 174.340 -123 D CA 54.650 -123 D CB 45.450 -123 D CG 180.160 -123 D N 121.100 -124 I H 8.230 -124 I HA 5.590 -124 I HB 1.070 -124 I HG12 1.480 -124 I HG2 0.930 -124 I HD1 0.800 -124 I C 174.850 -124 I CA 59.700 -124 I CB 40.070 -124 I CG1 27.630 -124 I CG2 18.690 -124 I CD1 14.550 -124 I N 122.450 -125 Y H 9.390 -125 Y HA 4.910 -125 Y HB2 2.670 -125 Y HB3 2.410 -125 Y C 172.940 -125 Y CA 55.180 -125 Y CB 42.310 -125 Y N 122.670 -126 E H 9.010 -126 E HA 5.790 -126 E HB2 2.020 -126 E HB3 2.020 -126 E HG2 2.500 -126 E HG3 2.220 -126 E C 175.360 -126 E CA 55.030 -126 E CB 34.180 -126 E CG 36.480 -126 E CD 182.160 -126 E N 121.510 -127 T H 9.590 -127 T HA 4.850 -127 T HB 4.530 -127 T HG2 1.000 -127 T C 172.810 -127 T CA 60.240 -127 T CB 71.310 -127 T CG2 22.000 -127 T N 118.050 -128 L H 8.510 -128 L HA 4.860 -128 L HB2 1.710 -128 L HB3 1.390 -128 L HG 0.970 -128 L HD1 0.790 -128 L HD2 0.790 -128 L C 175.760 -128 L CA 54.450 -128 L CB 45.510 -128 L CG 27.040 -128 L CD1 25.570 -128 L CD2 23.120 -128 L N 122.410 -129 R H 8.720 -129 R HA 4.380 -129 R HB2 0.670 -129 R HB3 0.290 -129 R HG2 1.360 -129 R HG3 1.130 -129 R HD2 3.100 -129 R C 173.430 -129 R CA 52.840 -129 R CB 29.820 -129 R CG 25.420 -129 R CD 42.150 -129 R N 126.960 -130 V H 8.430 -130 V HA 4.330 -130 V HB 1.890 -130 V HG1 0.880 -130 V HG2 0.880 -130 V C 175.600 -130 V CA 61.320 -130 V CB 32.810 -130 V CG1 20.800 -130 V CG2 20.800 -130 V N 122.210 -131 N H 8.190 -131 N HA 3.910 -131 N HB2 2.780 -131 N HB3 2.740 -131 N C 173.520 -131 N CA 54.310 -131 N CB 37.110 -131 N CG 177.430 -131 N N 127.650 -132 Q H 8.860 -132 Q HA 5.020 -132 Q C 173.310 -132 Q CA 52.270 -132 Q CB 30.290 -132 Q N 117.370 -133 P HA 4.160 -133 P HB2 2.330 -133 P HB3 1.850 -133 P HG2 2.250 -133 P HG3 1.990 -133 P HD2 3.830 -133 P HD3 3.830 -133 P C 174.900 -133 P CA 64.340 -133 P CB 32.140 -133 P CG 27.900 -133 P CD 50.820 -134 S H 7.520 -134 S HA 4.590 -134 S C 175.330 -134 S CA 56.750 -134 S CB 69.740 -134 S N 117.600 -135 I H 4.230 -135 I HA 3.550 -135 I HB 0.840 -135 I HG2 -0.500 -135 I HD1 -0.830 -135 I C 175.700 -135 I CA 62.940 -135 I CB 36.490 -135 I CG1 24.480 -135 I CG2 16.050 -135 I CD1 12.090 -135 I N 109.270 -136 K H 8.010 -136 K HA 4.480 -136 K HB2 1.920 -136 K HB3 1.190 -136 K HG2 0.650 -136 K HG3 0.650 -136 K HD2 1.410 -136 K HD3 1.300 -136 K HE2 2.780 -136 K HE3 2.260 -136 K C 175.780 -136 K CA 52.620 -136 K CB 31.420 -136 K CG 24.200 -136 K CD 27.880 -136 K CE 42.280 -136 K N 120.530 -137 G H 7.130 -137 G HA2 4.280 -137 G HA3 3.770 -137 G C 174.600 -137 G CA 43.740 -137 G N 108.870 -138 I H 8.560 -138 I HA 3.990 -138 I HB 1.830 -138 I HG12 1.480 -138 I HG13 1.310 -138 I HG2 0.700 -138 I HD1 0.590 -138 I C 176.940 -138 I CA 61.200 -138 I CB 34.870 -138 I CG1 26.870 -138 I CG2 16.730 -138 I CD1 9.990 -138 I N 123.740 -139 A H 9.190 -139 A HA 4.840 -139 A HB 1.290 -139 A C 175.100 -139 A CA 51.670 -139 A CB 22.940 -139 A N 132.380 -140 T H 8.270 -140 T HA 5.540 -140 T HB 4.060 -140 T HG2 1.330 -140 T C 174.020 -140 T CA 61.230 -140 T CB 70.510 -140 T CG2 21.580 -140 T N 117.370 -141 F H 8.830 -141 F HA 5.110 -141 F HB2 3.180 -141 F HB3 3.080 -141 F C 172.690 -141 F CA 55.270 -141 F CB 40.010 -141 F N 123.810 -142 K H 7.540 -142 K HA 4.930 -142 K HB2 1.910 -142 K HB3 1.680 -142 K HG2 1.570 -142 K HG3 1.570 -142 K HD2 1.570 -142 K HE2 3.050 -142 K HE3 3.050 -142 K C 174.980 -142 K CA 55.160 -142 K CB 36.040 -142 K CG 25.940 -142 K CD 29.770 -142 K CE 42.350 -142 K N 118.490 -143 Q H 8.490 -143 Q HA 5.860 -143 Q HB2 2.450 -143 Q HB3 1.470 -143 Q HG2 2.390 -143 Q HG3 1.990 -143 Q C 175.670 -143 Q CA 52.810 -143 Q CB 32.000 -143 Q CG 34.380 -143 Q CD 181.190 -143 Q NE2 115.500 -144 Y H 7.730 -144 Y HA 5.190 -144 Y HB2 1.830 -144 Y HB3 1.200 -144 Y C 173.900 -144 Y CA 51.600 -144 Y CB 37.620 -144 Y N 123.040 -145 W H 8.560 -145 W HA 5.870 -145 W HB2 3.110 -145 W HB3 3.080 -145 W HD1 6.730 -145 W HE1 9.650 -145 W C 177.460 -145 W CA 55.420 -145 W CB 33.170 -145 W CG 110.180 -145 W CD1 125.060 -145 W CE2 138.070 -145 W N 116.970 -145 W NE1 131.880 -146 S H 9.480 -146 S HA 5.950 -146 S HB2 3.980 -146 S HB3 3.980 -146 S C 175.260 -146 S CA 58.080 -146 S CB 67.020 -146 S N 119.680 -147 V H 10.240 -147 V HA 5.120 -147 V HB 2.150 -147 V HG1 0.970 -147 V HG2 0.780 -147 V C 175.480 -147 V CA 61.600 -147 V CB 34.990 -147 V CG1 20.910 -147 V CG2 20.910 -147 V N 123.590 -148 R H 9.180 -148 R HA 3.600 -148 R HB2 2.200 -148 R HB3 2.070 -148 R C 177.360 -148 R CA 58.500 -148 R CB 30.520 -148 R CG 31.740 -148 R CD 43.950 -149 R H 8.510 -149 R HA 4.220 -149 R HB2 1.950 -149 R HB3 1.950 -149 R HG2 1.760 -149 R HG3 1.630 -149 R HD2 3.160 -149 R HD3 2.990 -149 R C 176.420 -149 R CA 58.540 -149 R CB 30.540 -149 R CG 29.560 -149 R CD 43.600 -149 R N 120.750 -150 S H 7.650 -150 S HA 4.870 -150 S C 173.150 -150 S CA 56.390 -150 S CB 65.020 -150 S N 111.630 -151 K HA 4.480 -151 K HB2 1.780 -151 K HB3 1.500 -151 K HG2 0.700 -151 K HG3 -0.470 -151 K HE2 2.540 -151 K HE3 2.540 -151 K C 178.010 -151 K CA 57.600 -151 K CB 34.220 -151 K CG 25.430 -151 K CD 29.340 -151 K CE 41.870 -152 R H 9.050 -152 R HA 4.790 -152 R HB2 1.920 -152 R HB3 1.920 -152 R HG3 1.620 -152 R HD2 3.720 -152 R HD3 3.010 -152 R C 173.390 -152 R CA 56.140 -152 R CB 33.910 -152 R CG 27.110 -152 R CD 43.890 -152 R N 121.160 -153 T H 8.500 -153 T HA 5.120 -153 T HB 5.000 -153 T HG2 1.370 -153 T C 172.800 -153 T CA 60.490 -153 T CB 68.830 -153 T CG2 21.970 -153 T N 105.860 -154 S H 7.170 -154 S HA 3.990 -154 S HB2 3.850 -154 S HB3 3.690 -154 S C 172.280 -154 S CA 57.480 -154 S CB 64.680 -154 S N 112.060 -155 G H 7.720 -155 G HA2 4.480 -155 G HA3 3.760 -155 G C 170.840 -155 G CA 43.850 -155 G N 105.920 -156 T H 8.480 -156 T HA 5.500 -156 T HB 4.010 -156 T HG2 1.140 -156 T C 174.320 -156 T CA 61.360 -156 T CB 71.390 -156 T CG2 21.650 -156 T N 117.800 -157 I H 9.850 -157 I HA 4.580 -157 I HB 1.580 -157 I HG12 1.030 -157 I HG13 0.420 -157 I HG2 0.800 -157 I HD1 0.580 -157 I C 176.500 -157 I CA 60.010 -157 I CB 40.260 -157 I CG1 27.980 -157 I CG2 16.940 -157 I CD1 13.720 -157 I N 126.400 -158 S H 11.220 -158 S HA 4.460 -158 S HB2 4.090 -158 S HB3 3.950 -158 S C 175.040 -158 S CA 56.800 -158 S CB 59.260 -158 S N 131.430 -159 V H 7.450 -159 V HA 2.770 -159 V HB 1.530 -159 V HG1 0.840 -159 V HG2 -0.020 -159 V C 176.430 -159 V CA 66.440 -159 V CB 31.770 -159 V CG1 22.300 -159 V CG2 21.630 -159 V N 125.340 -160 S H 7.500 -160 S HA 3.930 -160 S HB2 3.550 -160 S HB3 3.550 -160 S C 174.180 -160 S CA 64.060 -160 S CB 61.960 -160 S N 111.110 -161 N H 7.430 -161 N HA 4.100 -161 N HB2 2.690 -161 N HB3 2.370 -161 N C 178.460 -161 N CA 56.480 -161 N CB 36.710 -161 N CG 175.410 -161 N N 118.880 -162 H H 6.900 -162 H HA 3.320 -162 H HB2 2.460 -162 H HB3 1.650 -162 H HD2 6.420 -162 H HE1 5.480 -162 H C 175.020 -162 H CA 60.690 -162 H CB 29.910 -162 H CG 137.350 -162 H CD2 115.800 -162 H CE1 136.610 -162 H N 120.930 -162 H NE2 169.460 -163 F H 6.730 -163 F HA 3.860 -163 F HB2 2.370 -163 F HB3 1.980 -163 F C 178.070 -163 F CA 56.340 -163 F CB 34.840 -163 F N 115.430 -164 R H 7.810 -164 R HA 4.260 -164 R HB2 1.800 -164 R HB3 1.800 -164 R HG2 1.930 -164 R HD2 3.360 -164 R HD3 3.200 -164 R C 178.740 -164 R CA 59.080 -164 R CB 30.720 -164 R CG 28.420 -164 R CD 43.420 -164 R N 115.220 -165 A H 7.430 -165 A HA 4.100 -165 A HB 1.390 -165 A C 180.700 -165 A CA 54.850 -165 A CB 18.340 -165 A N 123.060 -166 W H 8.580 -166 W HA 4.690 -166 W HB2 3.570 -166 W HB3 3.160 -166 W HD1 6.640 -166 W HE1 9.670 -166 W C 179.930 -166 W CA 57.660 -166 W CB 26.990 -166 W CG 112.190 -166 W CD1 122.680 -166 W CE2 139.550 -166 W N 120.430 -166 W NE1 125.620 -167 E H 8.580 -167 E HA 3.780 -167 E HB2 2.310 -167 E HB3 2.020 -167 E HG2 2.990 -167 E HG3 2.470 -167 E C 181.190 -167 E CA 60.690 -167 E CB 29.180 -167 E CG 38.620 -167 E CD 185.110 -167 E N 120.160 -168 N H 8.320 -168 N HA 4.600 -168 N HB2 2.940 -168 N HB3 2.940 -168 N C 176.440 -168 N CA 55.520 -168 N CB 38.490 -168 N CG 176.220 -168 N N 119.690 -169 L H 7.580 -169 L HA 4.480 -169 L HB2 2.050 -169 L HB3 1.640 -169 L HG 1.890 -169 L HD1 0.920 -169 L HD2 0.920 -169 L C 177.030 -169 L CA 54.460 -169 L CB 42.490 -169 L CG 26.640 -169 L CD1 26.640 -169 L CD2 22.750 -169 L N 119.470 -170 G H 7.900 -170 G HA2 4.190 -170 G HA3 3.730 -170 G C 173.920 -170 G CA 45.300 -170 G N 107.790 -171 M H 7.800 -171 M HA 4.080 -171 M HB2 1.480 -171 M HB3 0.350 -171 M HG2 2.120 -171 M HG3 1.610 -171 M C 172.530 -171 M CA 54.000 -171 M CB 30.560 -171 M CG 28.470 -171 M N 123.560 -172 N H 7.540 -172 N HA 4.550 -172 N HB2 2.750 -172 N HB3 2.700 -172 N C 176.090 -172 N CA 54.520 -172 N CB 38.540 -172 N CG 176.730 -172 N N 115.370 -173 M H 9.180 -173 M HA 4.600 -173 M HB2 2.190 -173 M HB3 2.190 -173 M HG2 2.530 -173 M HG3 2.530 -173 M C 176.230 -173 M CA 54.740 -173 M CB 37.050 -173 M CG 33.000 -173 M N 122.090 -174 G H 7.250 -174 G HA2 4.520 -174 G HA3 3.720 -174 G C 173.300 -174 G CA 43.700 -174 G N 106.310 -175 K H 8.970 -175 K HA 4.030 -175 K HB2 1.420 -175 K HB3 1.200 -175 K HD2 1.580 -175 K HE2 3.000 -175 K HE3 3.000 -175 K C 177.990 -175 K CA 55.230 -175 K CB 31.870 -175 K CG 25.540 -175 K CD 28.350 -175 K CE 42.160 -175 K N 119.650 -176 M H 9.100 -176 M HA 4.300 -176 M HB2 1.470 -176 M HB3 1.470 -176 M HG2 2.330 -176 M HG3 2.060 -176 M C 176.990 -176 M CA 55.520 -176 M CB 30.230 -176 M CG 31.160 -176 M N 118.080 -177 Y H 8.670 -177 Y HA 4.950 -177 Y HB2 2.970 -177 Y HB3 2.670 -177 Y C 175.140 -177 Y CA 58.720 -177 Y CB 41.060 -177 Y N 120.780 -178 E H 8.110 -178 E HA 5.590 -178 E HB2 2.160 -178 E HB3 1.940 -178 E HG2 2.550 -178 E HG3 2.230 -178 E C 175.420 -178 E CA 56.470 -178 E CB 35.260 -178 E CG 35.250 -178 E N 117.480 -179 V H 8.920 -179 V HA 4.850 -179 V HB 2.330 -179 V HG1 1.280 -179 V HG2 1.280 -179 V C 173.500 -179 V CA 62.270 -179 V CB 35.600 -179 V CG1 22.100 -179 V CG2 20.270 -179 V N 126.140 -180 A H 9.440 -180 A HA 4.890 -180 A HB 1.350 -180 A C 176.680 -180 A CA 52.940 -180 A CB 22.210 -180 A N 127.510 -181 L H 8.630 -181 L HA 4.790 -181 L HB2 2.360 -181 L HB3 1.600 -181 L HD1 0.720 -181 L HD2 0.540 -181 L C 175.750 -181 L CA 56.000 -181 L CB 41.270 -181 L CG 27.630 -181 L CD1 25.660 -181 L CD2 22.660 -181 L N 130.100 -182 T H 9.730 -182 T HA 5.530 -182 T HB 4.130 -182 T HG2 0.670 -182 T C 172.880 -182 T CA 62.400 -182 T CB 72.630 -182 T CG2 19.910 -182 T N 124.630 -183 V H 9.050 -183 V HA 4.980 -183 V HB 1.990 -183 V HG1 0.940 -183 V HG2 0.720 -183 V C 174.250 -183 V CA 60.790 -183 V CB 34.720 -183 V CG1 21.210 -183 V CG2 21.210 -183 V N 124.490 -184 E H 8.670 -184 E HA 5.300 -184 E HB2 1.760 -184 E HB3 1.690 -184 E HG2 2.420 -184 E HG3 1.850 -184 E C 174.400 -184 E CA 52.510 -184 E CB 31.600 -184 E CG 32.890 -184 E CD 178.060 -184 E N 127.600 -185 G H 8.600 -185 G HA2 4.530 -185 G HA3 2.530 -185 G C 171.600 -185 G CA 43.220 -185 G N 110.150 -186 Y H 7.880 -186 Y HA 5.470 -186 Y HB2 2.750 -186 Y HB3 2.750 -186 Y C 174.240 -186 Y CA 56.130 -186 Y CB 40.860 -186 Y N 123.620 -187 Q H 9.330 -187 Q HA 4.530 -187 Q HB2 2.060 -187 Q HB3 1.910 -187 Q HG2 2.200 -187 Q HG3 1.790 -187 Q C 176.540 -187 Q CA 56.160 -187 Q CB 25.650 -187 Q CG 34.040 -187 Q CD 180.800 -187 Q N 123.050 -188 S H 7.120 -188 S HA 5.220 -188 S HB2 4.430 -188 S HB3 4.320 -188 S C 172.300 -188 S CA 56.750 -188 S CB 67.320 -188 S N 108.300 -189 S H 7.760 -189 S HA 4.730 -189 S HB2 4.120 -189 S HB3 3.570 -189 S C 171.290 -189 S CA 56.290 -189 S CB 66.600 -189 S N 111.330 -190 G H 7.730 -190 G HA2 3.420 -190 G HA3 3.090 -190 G C 169.810 -190 G CA 44.810 -190 G N 106.970 -191 S H 6.870 -191 S HA 4.960 -191 S HB2 3.790 -191 S HB3 3.790 -191 S C 172.650 -191 S CA 56.970 -191 S CB 66.220 -191 S N 110.860 -192 A H 9.370 -192 A HA 5.390 -192 A HB 1.700 -192 A C 175.070 -192 A CA 51.540 -192 A CB 23.370 -192 A N 121.020 -193 N H 9.170 -193 N HA 5.040 -193 N HB2 3.140 -193 N HB3 2.970 -193 N C 174.520 -193 N CA 52.730 -193 N CB 39.910 -193 N CG 176.070 -193 N N 120.700 -194 V H 8.950 -194 V HA 4.030 -194 V HB 1.450 -194 V HG1 0.700 -194 V HG2 0.190 -194 V C 173.770 -194 V CA 62.240 -194 V CB 29.620 -194 V CG1 22.250 -194 V CG2 19.540 -194 V N 128.720 -195 Y H 7.110 -195 Y HA 4.600 -195 Y HB2 3.380 -195 Y HB3 2.650 -195 Y C 175.500 -195 Y CA 56.680 -195 Y CB 37.550 -195 Y N 123.470 -196 S H 7.650 -196 S HA 4.500 -196 S HB2 3.810 -196 S HB3 3.290 -196 S C 173.380 -196 S CA 57.040 -196 S CB 63.540 -196 S N 119.160 -197 N H 8.850 -197 N HA 5.020 -197 N HB2 2.880 -197 N HB3 2.020 -197 N C 173.260 -197 N CA 54.410 -197 N CB 38.670 -197 N CG 175.260 -197 N N 125.870 -198 T H 9.260 -198 T HA 5.080 -198 T HB 4.080 -198 T HG2 1.330 -198 T C 173.430 -198 T CA 61.470 -198 T CB 71.130 -198 T CG2 21.310 -198 T N 122.490 -199 L H 8.800 -199 L HA 5.060 -199 L HB2 1.930 -199 L HB3 1.870 -199 L HG 1.520 -199 L HD1 0.950 -199 L HD2 0.950 -199 L C 174.050 -199 L CA 54.270 -199 L CB 42.700 -199 L CG 27.740 -199 L CD1 27.370 -199 L CD2 23.140 -199 L N 132.030 -200 R H 9.230 -200 R HA 4.930 -200 R HB2 1.680 -200 R HB3 1.130 -200 R HG3 1.010 -200 R HD2 3.120 -200 R HD3 2.970 -200 R C 175.450 -200 R CA 54.440 -200 R CB 33.240 -200 R CG 29.180 -200 R CD 43.290 -200 R N 124.740 -201 I H 8.160 -201 I HA 4.700 -201 I HB 1.820 -201 I HG12 1.570 -201 I HG2 0.950 -201 I HD1 0.820 -201 I C 177.320 -201 I CA 60.310 -201 I CB 39.160 -201 I CG1 27.710 -201 I CG2 18.220 -201 I CD1 13.040 -201 I N 120.940 -202 N H 10.190 -202 N HA 4.570 -202 N HB2 3.170 -202 N HB3 3.120 -202 N C 175.160 -202 N CA 54.440 -202 N CB 37.130 -202 N CG 178.160 -202 N N 127.460 -203 G H 8.880 -203 G HA2 4.320 -203 G HA3 3.550 -203 G C 173.490 -203 G CA 45.120 -203 G N 102.090 -204 N H 7.850 -204 N HA 5.410 -204 N HB2 2.930 -204 N HB3 2.850 -204 N C 173.310 -204 N CA 50.260 -204 N CB 39.480 -204 N CG 176.160 -204 N N 120.630 -205 P HA 4.960 -205 P HB2 2.190 -205 P HB3 2.190 -205 P HG3 1.970 -205 P HD2 4.120 -205 P HD3 3.950 -205 P C 176.830 -205 P CA 62.340 -205 P CB 32.340 -205 P CG 27.140 -205 P CD 51.220 -206 L H 8.110 -206 L HA 4.150 -206 L HB2 1.440 -206 L HB3 1.320 -206 L HD1 0.610 -206 L HD2 0.390 -206 L C 176.760 -206 L CA 56.610 -206 L CB 42.060 -206 L CG 26.640 -206 L CD1 26.670 -206 L CD2 24.320 -206 L N 122.770 -207 S H 7.830 -207 S HA 4.340 -207 S C 177.600 -207 S CA 59.490 -207 S CB 65.350 -207 S N 121.460 - -S2 -1 0.728471761532 M -2 0.737398895703 I -3 0.748840103805 V -4 0.76900115681 T -5 0.783628069186 D -6 0.800862134253 N -7 0.819599474599 S -8 0.838762677565 I -9 0.859759897639 G -10 0.866528816822 N -11 0.862243096907 H -12 0.823276867718 D -13 0.795240371417 G -14 0.809288187633 Y -15 0.861757616972 D -16 0.91203286246 Y -17 0.914146616275 E -18 0.907441535992 F -19 0.887611790743 W -20 0.854591692212 K -21 0.815683425056 D -22 0.791005121277 S -23 0.799493046279 G -24 0.826758218157 G -25 0.86049465506 S -26 0.885481498113 G -27 0.899142796654 T -28 0.902495711795 M -29 0.888524451212 I -30 0.872979757047 L -31 0.86239868048 N -32 0.862933463392 H -33 0.858446642357 G -34 0.866368451059 G -35 0.874388974688 T -36 0.89908997302 F -37 0.904686058644 S -38 0.907927602889 A -39 0.89697402107 Q -40 0.886837649423 W -41 0.872461728204 N -42 0.863679004671 N -43 0.866535482691 V -44 0.882843298863 N -45 0.902168374954 N -46 0.911036201256 I -47 0.905588543487 L -48 0.89468938179 F -49 0.892814453598 R -50 0.899855456058 K -51 0.910904674618 G -52 0.901931270546 K -53 0.849548987338 K -54 0.825562435234 F -55 0.820823651691 N -56 0.86122579101 E -57 0.861841625335 T -58 0.874475995234 Q -59 0.883662273169 T -60 0.9146676375 H -61 0.915745710685 Q -62 0.906943444316 Q -63 0.884207274815 V -64 0.87229714336 G -65 0.858940595639 N -66 0.873605148633 M -67 0.884985460225 S -68 0.908066481465 I -69 0.902183686873 N -70 0.901149695197 Y -71 0.880367526264 G -72 0.882447242484 A -73 0.867902875217 N -74 0.860274392902 F -75 0.807758083976 Q -76 0.776286602796 P -77 0.763834298805 N -78 0.793439382112 G -79 0.844712343113 N -80 0.888292063882 A -81 0.925213891286 Y -82 0.924940114873 L -83 0.930012093917 C -84 0.922537013014 V -85 0.929547984744 Y -86 0.928193050299 G -87 0.931513265494 W -88 0.920340049665 T -89 0.89819321559 V -90 0.876318264688 D -91 0.865954428488 P -92 0.884603552146 L -93 0.91219477927 V -94 0.937025545494 E -95 0.93531555523 Y -96 0.913419960814 Y -97 0.892074741285 I -98 0.87431789232 V -99 0.882832887485 D -100 0.88592200343 S -101 0.890992314276 W -102 0.856659769839 G -103 0.853912451247 N -104 0.866584732796 W -105 0.914408316093 R -119 0.660047625699 G -148 0.895537876893 R -188 0.935891704296 S - -pH -5.30 diff --git a/train_model/shifts/R097_bmr5097.tab b/train_model/shifts/R097_bmr5097.tab deleted file mode 100644 index 2dbcf9e..0000000 --- a/train_model/shifts/R097_bmr5097.tab +++ /dev/null @@ -1,425 +0,0 @@ -DATA SEQUENCE MECYRCGVSGCHLKITCSAEETFCYKWLNKISNERWLGCAKTCTEIDTWNVYNKCCTTNLCNT - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 M HA 4.230 -1 M HB2 1.940 -1 M HB3 2.080 -1 M HG2 2.350 -1 M HG3 2.450 -1 M HE 1.800 -2 E H 8.550 -2 E HA 5.450 -2 E HB2 1.780 -2 E HB3 1.840 -2 E HG2 2.280 -3 C H 8.670 -3 C HA 4.850 -3 C HB2 2.440 -3 C HB3 3.000 -4 Y H 9.320 -4 Y HA 5.470 -4 Y HB2 2.490 -4 Y HB3 3.090 -4 Y HD1 6.860 -4 Y HE1 6.650 -5 R H 8.860 -5 R HA 4.700 -5 R HB2 1.700 -5 R HB3 1.870 -5 R HG2 1.280 -5 R HG3 1.380 -5 R HD2 3.090 -5 R HD3 3.190 -5 R HE 6.960 -6 C H 8.360 -6 C HA 5.570 -6 C HB2 3.050 -6 C HB3 3.200 -7 G H 8.600 -7 G HA2 4.480 -7 G HA3 3.890 -8 V H 8.750 -8 V HA 3.970 -8 V HB 2.180 -8 V HG1 1.040 -8 V HG2 1.090 -9 S H 8.130 -9 S HA 4.580 -9 S HB2 3.900 -9 S HB3 4.020 -10 G H 7.780 -10 G HA2 4.560 -10 G HA3 3.880 -11 C H 8.460 -11 C HA 5.390 -11 C HB2 2.720 -11 C HB3 3.070 -12 H H 8.350 -12 H HA 4.740 -12 H HB2 2.780 -12 H HB3 3.430 -12 H HD1 8.390 -12 H HE1 6.510 -13 L H 7.400 -13 L HA 4.560 -13 L HB2 1.500 -13 L HB3 1.620 -13 L HG 1.650 -13 L HD1 0.900 -14 K H 8.520 -14 K HA 4.880 -14 K HB2 1.480 -14 K HB3 1.640 -14 K HG2 1.040 -14 K HG3 1.060 -14 K HD2 1.550 -14 K HE2 2.930 -14 K HE3 3.000 -15 I H 9.150 -15 I HA 4.660 -15 I HB 1.580 -15 I HG12 0.980 -15 I HG13 1.100 -15 I HG2 0.880 -15 I HD1 0.880 -16 T H 8.530 -16 T HA 4.390 -16 T HB 4.030 -16 T HG2 1.270 -17 C H 8.840 -17 C HA 4.840 -17 C HB2 2.650 -17 C HB3 3.850 -18 S H 8.600 -18 S HA 4.530 -18 S HB2 3.940 -18 S HB3 4.160 -19 A H 8.430 -19 A HA 4.070 -19 A HB 1.440 -20 E H 8.130 -20 E HA 4.280 -20 E HB2 2.030 -20 E HB3 2.250 -20 E HG2 2.410 -20 E HG3 2.470 -21 E H 7.640 -21 E HA 4.290 -21 E HB2 2.350 -21 E HB3 2.530 -21 E HG2 1.740 -21 E HG3 1.950 -22 T H 7.450 -22 T HA 4.360 -22 T HB 4.120 -22 T HG2 1.010 -23 F H 8.210 -23 F HA 5.400 -23 F HB2 2.710 -23 F HB3 3.130 -23 F HD1 6.960 -23 F HE1 7.360 -24 C H 8.980 -24 C HA 6.140 -24 C HB2 3.010 -24 C HB3 3.090 -25 Y H 8.860 -25 Y HA 6.110 -25 Y HB2 2.870 -25 Y HB3 3.410 -25 Y HD1 6.970 -25 Y HE1 6.680 -26 K H 8.440 -26 K HA 4.790 -26 K HB2 1.590 -26 K HB3 1.880 -26 K HG2 1.240 -26 K HG3 1.360 -26 K HD2 1.640 -26 K HE2 2.800 -26 K HE3 2.880 -27 W H 9.880 -27 W HA 5.530 -27 W HB2 3.750 -27 W HB3 3.910 -27 W HD1 7.110 -27 W HE1 10.040 -27 W HE3 7.570 -27 W HZ2 7.320 -27 W HZ3 6.810 -27 W HH2 7.100 -28 L H 9.150 -28 L HA 5.070 -28 L HB2 1.350 -28 L HB3 1.740 -28 L HG 1.220 -28 L HD1 0.760 -28 L HD2 0.820 -29 N H 8.550 -29 N HA 4.850 -29 N HB2 2.760 -29 N HB3 3.230 -29 N HD21 7.070 -29 N HD22 7.530 -30 K H 8.270 -30 K HA 3.830 -30 K HB2 1.370 -30 K HB3 1.940 -30 K HG2 1.070 -30 K HG3 1.260 -30 K HD2 1.530 -30 K HE2 2.790 -30 K HE3 2.840 -30 K HZ 7.300 -31 I H 8.410 -31 I HA 4.090 -31 I HB 2.260 -31 I HG12 1.420 -31 I HG13 1.500 -31 I HG2 1.000 -31 I HD1 0.880 -32 S H 7.900 -32 S HA 4.470 -32 S HB2 3.780 -32 S HB3 4.070 -33 N H 8.250 -33 N HA 4.450 -33 N HB2 2.850 -33 N HB3 3.090 -33 N HD21 6.720 -33 N HD22 7.480 -34 E H 7.580 -34 E HA 4.270 -34 E HB2 1.870 -34 E HG2 2.160 -34 E HG3 2.400 -35 R H 8.020 -35 R HA 5.780 -35 R HB2 1.660 -35 R HG2 1.550 -35 R HD2 3.050 -35 R HD3 3.140 -35 R HE 7.070 -36 W H 9.520 -36 W HA 4.810 -36 W HB2 3.290 -36 W HB3 3.500 -36 W HD1 7.210 -36 W HE1 9.970 -36 W HE3 7.630 -36 W HZ2 7.370 -36 W HZ3 6.960 -36 W HH2 7.150 -37 L H 8.300 -37 L HA 4.700 -37 L HB2 1.340 -37 L HG 1.980 -37 L HD1 0.970 -37 L HD2 0.990 -38 G H 6.180 -38 G HA2 3.850 -38 G HA3 4.090 -39 C H 8.470 -39 C HA 5.950 -39 C HB2 2.760 -39 C HB3 3.240 -40 A H 9.450 -40 A HA 4.810 -40 A HB 1.440 -41 K H 8.940 -41 K HA 4.790 -41 K HB2 1.900 -41 K HB3 1.960 -41 K HG2 1.410 -41 K HG3 1.680 -41 K HD2 1.720 -41 K HE2 3.010 -41 K HZ 7.570 -42 T H 7.560 -42 T HA 4.490 -42 T HB 4.000 -42 T HG2 1.100 -43 C H 7.640 -43 C HA 4.140 -43 C HB2 1.440 -43 C HB3 1.960 -44 T H 8.400 -44 T HA 4.350 -44 T HB 3.790 -44 T HG2 1.150 -45 E H 8.850 -45 E HA 4.360 -45 E HB2 2.070 -45 E HB3 2.100 -45 E HG2 2.390 -45 E HG3 2.630 -46 I H 8.440 -46 I HA 4.290 -46 I HB 1.390 -46 I HG12 0.940 -46 I HG13 1.520 -46 I HG2 0.840 -46 I HD1 0.730 -47 D H 9.040 -47 D HA 5.390 -47 D HB2 2.780 -47 D HB3 3.020 -48 T H 9.090 -48 T HA 4.920 -48 T HB 4.640 -48 T HG2 1.290 -49 W H 8.600 -49 W HA 4.370 -49 W HB2 3.230 -49 W HB3 3.520 -49 W HD1 7.450 -49 W HE1 10.240 -49 W HE3 7.510 -49 W HZ2 7.480 -49 W HZ3 7.160 -49 W HH2 7.260 -50 N H 7.430 -50 N HA 4.330 -50 N HB2 0.880 -50 N HB3 2.110 -50 N HD21 6.630 -50 N HD22 6.950 -51 V H 7.340 -51 V HA 4.680 -51 V HB 1.510 -51 V HG1 0.150 -51 V HG2 0.640 -52 Y H 8.500 -52 Y HA 5.310 -52 Y HB2 2.870 -52 Y HB3 2.970 -52 Y HD1 7.140 -52 Y HE1 6.750 -53 N H 9.220 -53 N HA 5.880 -53 N HB2 2.140 -53 N HB3 2.550 -53 N HD21 5.480 -53 N HD22 7.110 -54 K H 8.660 -54 K HA 4.630 -54 K HB2 1.660 -54 K HB3 1.760 -54 K HG2 1.200 -54 K HG3 1.410 -54 K HD2 1.650 -54 K HD3 1.790 -54 K HE2 2.960 -55 C H 8.460 -55 C HA 5.530 -55 C HB2 2.840 -55 C HB3 2.940 -56 C H 9.390 -56 C HA 5.370 -56 C HB2 3.580 -56 C HB3 3.780 -57 T H 8.720 -57 T HA 4.980 -57 T HB 4.680 -57 T HG2 0.970 -58 T H 7.540 -58 T HA 4.820 -58 T HB 4.350 -58 T HG2 1.180 -59 N H 8.360 -59 N HA 4.560 -59 N HB2 2.580 -59 N HB3 2.680 -59 N HD21 6.930 -59 N HD22 7.780 -60 L H 9.450 -60 L HA 3.310 -60 L HB2 1.330 -60 L HB3 1.720 -60 L HG 1.150 -60 L HD1 -0.340 -60 L HD2 0.660 -61 C H 7.520 -61 C HA 4.620 -61 C HB2 3.450 -61 C HB3 3.740 -62 N H 9.290 -62 N HA 4.760 -62 N HB2 2.320 -62 N HB3 2.590 -62 N HD21 7.330 -62 N HD22 8.070 -63 T H 7.560 -63 T HA 4.330 -63 T HB 3.900 -63 T HG2 1.330 - -S2 -1 0.895697449337 M -2 0.909926707228 E -3 0.917082040511 C -4 0.928509517537 Y -5 0.911374825097 R -6 0.901171840146 C -7 0.8231721991 G -8 0.782009019361 V -9 0.778416315239 S -10 0.822581468747 G -11 0.853860385791 C -12 0.822442954257 H -13 0.825849296877 L -14 0.82056291228 K -15 0.809786664657 I -16 0.668566231574 T -17 0.624872511402 C -18 0.552566660521 S -19 0.571968263501 A -20 0.473282714354 E -21 0.542953453856 E -22 0.631653964891 T -23 0.90239713939 F -24 0.963525568365 C -25 0.968846542897 Y -26 0.959141776337 K -27 0.946284895347 W -28 0.926673184681 L -29 0.871578059374 N -30 0.780506073103 K -31 0.666860383288 I -32 0.574007699386 S -33 0.623383498162 N -34 0.725527336384 E -35 0.92117165444 R -36 0.86458435034 W -37 0.862486936771 L -38 0.855247004172 G -39 0.917146950797 C -40 0.8866102763 A -41 0.856360068408 K -42 0.767961075483 T -43 0.709989098869 C -44 0.430505679597 T -45 0.443384133465 E -46 0.479502288619 I -47 0.838813327661 D -48 0.875885532128 T -49 0.874370803765 W -50 0.880659366941 N -51 0.912414487747 V -52 0.934652699351 Y -53 0.944230314485 N -54 0.935153377972 K -55 0.933429760067 C -56 0.921303367093 C -57 0.892673298405 T -58 0.884454149587 T -59 0.875033856302 N -60 0.883404275986 L -61 0.688169709206 C -62 0.534284793037 N -63 0.434747930022 T - -pH -3.00 diff --git a/train_model/shifts/R098_bmr5508.tab b/train_model/shifts/R098_bmr5508.tab deleted file mode 100644 index cd0c4b7..0000000 --- a/train_model/shifts/R098_bmr5508.tab +++ /dev/null @@ -1,389 +0,0 @@ -DATA SEQUENCE MGPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTMAVVTNPKE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -0 M CA 53.890 -1 G N 108.780 -1 G H 8.430 -1 G CA 46.460 -2 P CA 63.410 -3 T N 113.440 -3 T H 8.150 -3 T CA 61.890 -4 G N 110.890 -4 G H 8.280 -4 G CA 45.450 -5 T N 112.930 -5 T H 8.030 -5 T CA 61.840 -6 G N 110.960 -6 G H 8.350 -6 G CA 45.460 -7 E N 120.500 -7 E H 8.150 -7 E CA 56.440 -8 S N 116.730 -8 S H 8.250 -8 S CA 58.400 -9 K N 122.630 -9 K H 8.300 -9 K CA 55.710 -10 C N 119.680 -10 C H 8.200 -11 P CA 64.640 -12 L N 115.770 -12 L H 6.800 -12 L CA 53.830 -13 M N 126.940 -13 M H 8.600 -13 M CA 54.850 -14 V N 122.000 -14 V H 7.500 -14 V CA 59.640 -15 K N 127.630 -15 K H 8.850 -15 K CA 54.580 -16 V N 124.580 -16 V H 9.100 -16 V CA 60.770 -17 L N 126.120 -17 L H 8.620 -17 L CA 53.770 -18 D N 121.730 -18 D H 8.770 -18 D CA 53.380 -19 A N 127.130 -19 A H 9.110 -19 A CA 53.770 -20 V N 120.770 -20 V H 9.730 -20 V CA 65.460 -21 R N 116.700 -21 R H 8.230 -21 R CA 55.570 -22 G N 109.890 -22 G H 7.600 -22 G CA 47.420 -23 S N 111.450 -23 S H 7.460 -23 S CA 55.340 -24 P CA 62.770 -25 A N 127.250 -25 A H 8.230 -25 A CA 50.710 -26 I N 127.020 -26 I H 7.850 -26 I CA 61.850 -27 N N 122.310 -27 N H 7.800 -27 N CA 54.380 -28 V N 119.810 -28 V H 8.350 -28 V CA 61.620 -29 A N 130.710 -29 A H 9.130 -29 A CA 52.810 -30 V N 122.130 -30 V H 8.450 -30 V CA 60.450 -31 H N 123.730 -31 H H 9.030 -31 H CA 54.910 -32 V N 122.230 -32 V H 9.230 -32 V CA 60.140 -33 F N 128.270 -33 F H 9.900 -33 F CA 56.140 -34 R N 122.450 -34 R H 9.530 -34 R CA 54.210 -35 K N 129.970 -35 K H 8.610 -35 K CA 57.120 -36 A N 131.310 -36 A H 8.780 -36 A CA 51.030 -37 A N 122.050 -37 A H 8.310 -37 A CA 53.930 -38 D N 115.770 -38 D H 7.760 -38 D CA 53.470 -39 D N 113.390 -39 D H 7.940 -39 D CA 55.940 -40 T N 110.950 -40 T H 7.290 -40 T CA 61.400 -41 W N 120.490 -41 W H 8.380 -41 W CA 55.550 -41 W NE1 129.010 -41 W HE1 9.890 -42 E N 126.190 -42 E H 9.310 -42 E CA 53.130 -43 P CA 64.530 -44 F N 125.010 -44 F H 8.830 -44 F CA 59.100 -45 A N 118.530 -45 A H 7.920 -45 A CA 52.270 -46 S N 113.280 -46 S H 8.530 -46 S CA 57.670 -47 G N 106.170 -47 G H 8.370 -47 G CA 45.810 -48 K N 120.010 -48 K H 8.440 -48 K CA 53.880 -49 T N 111.510 -49 T H 8.650 -49 T CA 62.120 -50 S N 118.150 -50 S H 8.510 -50 S CA 57.170 -51 E N 118.630 -51 E H 9.050 -51 E CA 59.150 -52 S N 111.500 -52 S H 8.080 -52 S CA 57.530 -53 G N 111.900 -53 G H 8.570 -53 G CA 45.570 -54 E N 115.300 -54 E H 7.240 -54 E CA 54.390 -55 L N 123.790 -55 L H 8.740 -55 L CA 53.990 -56 H N 124.300 -56 H H 8.680 -56 H CA 54.260 -57 G N 109.030 -57 G H 9.090 -57 G CA 46.610 -58 L N 119.580 -58 L H 8.120 -58 L CA 57.030 -59 T N 109.510 -59 T H 7.840 -59 T CA 59.210 -60 T N 111.270 -60 T H 8.380 -60 T CA 59.610 -61 E N 121.400 -61 E H 9.240 -61 E CA 60.060 -62 E N 115.980 -62 E H 8.650 -62 E CA 59.000 -63 E N 115.360 -63 E H 7.230 -63 E CA 56.800 -64 F N 123.800 -64 F H 7.830 -64 F CA 54.300 -65 V N 115.220 -65 V H 7.180 -65 V CA 60.210 -66 E N 121.870 -66 E H 8.560 -66 E CA 56.840 -67 G N 111.050 -67 G H 7.920 -67 G CA 44.680 -68 I N 120.660 -68 I H 8.330 -68 I CA 60.780 -69 Y N 124.790 -69 Y H 8.680 -69 Y CA 56.360 -70 K N 118.630 -70 K H 8.720 -70 K CA 53.720 -71 V N 127.410 -71 V H 9.630 -71 V CA 61.170 -72 E N 128.240 -72 E H 9.660 -72 E CA 55.240 -73 I N 126.150 -73 I H 9.180 -73 I CA 60.290 -74 D N 128.510 -74 D H 8.950 -74 D CA 53.720 -75 T N 117.220 -75 T H 8.230 -75 T CA 64.450 -76 K N 124.560 -76 K H 7.520 -76 K CA 60.330 -77 S N 112.950 -77 S H 8.180 -77 S CA 61.780 -78 Y N 121.210 -78 Y H 6.790 -78 Y CA 61.180 -79 W N 117.240 -79 W H 7.880 -79 W CA 59.210 -79 W NE1 126.520 -79 W HE1 10.240 -80 K N 118.190 -80 K H 8.710 -80 K CA 59.780 -81 A N 122.180 -81 A H 7.530 -81 A CA 54.370 -82 L N 117.580 -82 L H 7.310 -82 L CA 54.530 -83 G N 107.470 -83 G H 7.960 -83 G CA 45.630 -84 I N 122.860 -84 I H 7.920 -84 I CA 59.720 -85 S N 121.880 -85 S H 8.410 -85 S CA 54.910 -86 P CA 61.320 -87 F N 116.000 -87 F H 7.370 -87 F CA 60.230 -88 H N 113.010 -88 H H 7.670 -88 H CA 58.080 -89 E N 122.620 -89 E H 8.360 -89 E CA 53.380 -90 H N 116.740 -90 H H 8.100 -90 H CA 54.600 -91 A N 120.060 -91 A H 8.510 -91 A CA 51.770 -92 E N 120.730 -92 E H 8.160 -92 E CA 54.590 -93 V N 121.820 -93 V H 8.870 -93 V CA 61.410 -94 V N 128.000 -94 V H 9.300 -94 V CA 61.090 -95 F N 124.740 -95 F H 9.050 -95 F CA 56.110 -96 T N 118.360 -96 T H 8.570 -96 T CA 62.900 -97 A N 129.430 -97 A H 9.160 -97 A CA 50.030 -98 N N 112.030 -98 N H 8.590 -98 N CA 54.550 -99 D N 117.190 -99 D H 8.880 -99 D CA 55.720 -100 S N 117.180 -100 S H 8.780 -100 S CA 57.250 -101 G N 110.070 -101 G H 7.190 -101 G CA 43.790 -102 P CA 57.890 -103 R N 121.330 -103 R H 8.910 -103 R CA 58.140 -104 R N 106.080 -104 R H 7.270 -104 R CA 54.600 -105 Y N 121.280 -105 Y H 8.860 -105 Y CA 58.000 -106 T N 120.790 -106 T H 8.900 -106 T CA 61.870 -107 I N 127.110 -107 I H 8.800 -107 I CA 58.550 -108 A N 127.840 -108 A H 8.750 -108 A CA 49.210 -109 A N 124.100 -109 A H 8.890 -109 A CA 50.650 -110 L N 124.090 -110 L H 8.930 -110 L CA 54.040 -111 L N 123.230 -111 L H 9.180 -111 L CA 55.710 -112 S N 116.730 -112 S H 8.990 -112 S CA 58.140 -113 P CA 61.800 -114 Y N 113.440 -114 Y H 8.370 -114 Y CA 58.350 -115 S N 112.100 -115 S H 7.560 -115 S CA 57.150 -116 Y N 120.350 -116 Y H 8.330 -116 Y CA 55.220 -117 S N 114.830 -117 S H 8.470 -117 S CA 56.580 -118 T N 115.850 -118 T H 8.950 -118 T CA 58.280 -119 M N 122.140 -119 M H 8.290 -119 M CA 53.890 -120 A N 128.250 -120 A H 8.230 -120 A CA 50.200 -121 V N 118.980 -121 V H 8.320 -121 V CA 60.320 -122 V N 128.440 -122 V H 8.270 -122 V CA 60.880 -123 T N 119.990 -123 T H 8.730 -123 T CA 60.350 -124 N N 121.790 -124 N H 8.680 -124 N CA 50.650 -125 P CA 63.410 -126 K N 120.400 -126 K H 8.020 -126 K CA 56.090 -127 E N 126.640 -127 E H 7.670 -127 E CA 58.010 - -S2 -37 0.830236179329 A -39 0.905521393418 D -60 0.87819822737 T -62 0.894193507337 E -63 0.886378887838 E -94 0.902674294226 V -104 0.93687366962 R -109 0.866504485649 A -111 0.78229626102 L -122 0.871339326449 V - -pH -7.00 diff --git a/train_model/shifts/R099_bmr6136.tab b/train_model/shifts/R099_bmr6136.tab deleted file mode 100644 index 034f554..0000000 --- a/train_model/shifts/R099_bmr6136.tab +++ /dev/null @@ -1,1301 +0,0 @@ -DATA SEQUENCE NLKLGFLVKPEEEWKFADKAGKDLGFEVIKIAVGEKTLNAIDSLAASGAKGFVICTPKLGSAIVAKARGYDMKVIAVDDQFVNAKGKPLVMMAATKIGERQGQELYKEMQKRGWDVKESAVMAITANELDTARRRTTGSMDALKAAGFPEKQIYQVPTKSNDIPGAFDAANSMLVQHPEVKHWLIVGMNDSTVLGGVRATEGQGFKAADIIGIGINGVDAVSELSKAQATGFYGSLLPDVHGYKSSEMLYNWVAKDVEPKFTEVTDVVLITRDNFKEELEKKGLGGK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -2 N C 174.180 -2 N CA 53.130 -2 N CB 39.170 -3 L H 8.520 -3 L C 175.180 -3 L CA 55.350 -3 L CB 43.020 -3 L N 123.860 -4 K H 8.770 -4 K C 175.110 -4 K CA 54.710 -4 K CB 34.860 -4 K N 124.290 -5 L H 8.880 -5 L C 176.490 -5 L CA 52.650 -5 L N 120.020 -6 G H 9.090 -6 G C 173.300 -6 G CA 44.750 -6 G N 105.510 -7 F H 8.970 -7 F C 175.610 -7 F CA 58.340 -7 F CB 41.910 -7 F N 123.430 -8 L H 9.570 -8 L C 176.330 -8 L CA 54.130 -8 L CB 42.400 -8 L N 135.940 -9 V H 7.590 -9 V C 177.590 -9 V CA 58.490 -9 V CB 35.270 -9 V N 110.010 -10 K H 6.100 -12 P C 175.960 -12 P CA 63.870 -12 P CB 32.500 -13 E H 9.120 -13 E C 177.920 -13 E CA 57.280 -13 E CB 28.740 -13 E N 118.180 -14 E H 7.740 -20 E H 7.420 -20 E C 178.980 -20 E CA 60.880 -20 E CB 28.380 -20 E N 122.140 -21 W H 7.740 -21 W C 177.690 -21 W CA 57.390 -21 W CB 29.830 -21 W N 116.740 -22 K H 7.810 -22 K C 179.880 -22 K CA 59.280 -22 K CB 32.480 -22 K N 118.460 -23 F H 8.110 -23 F C 177.210 -23 F CA 62.260 -23 F CB 40.040 -23 F N 118.110 -24 A H 8.500 -24 A C 179.580 -24 A CA 55.330 -24 A CB 19.110 -24 A N 127.340 -25 D H 7.890 -25 D C 180.120 -25 D CA 56.970 -25 D CB 40.040 -25 D N 116.740 -26 K H 7.210 -26 K C 177.540 -26 K CA 59.710 -26 K CB 32.200 -26 K N 120.810 -27 A H 7.700 -27 A C 178.490 -27 A CA 55.730 -27 A N 123.450 -28 G H 7.950 -28 G C 177.480 -28 G CA 45.970 -28 G N 106.830 -29 K H 7.630 -29 K C 179.150 -29 K CA 58.150 -29 K CB 31.780 -29 K N 123.230 -30 D H 8.310 -30 D C 178.640 -30 D CA 56.830 -30 D CB 40.330 -30 D N 119.810 -31 L H 8.210 -31 L C 176.820 -31 L CA 55.280 -31 L N 117.510 -32 G H 7.530 -32 G C 173.770 -32 G CA 46.490 -32 G N 107.390 -33 F H 8.460 -33 F C 172.740 -33 F CA 55.940 -33 F CB 41.070 -33 F N 117.320 -34 E H 8.750 -34 E C 174.940 -34 E CA 54.660 -34 E CB 32.280 -34 E N 120.430 -35 V H 8.590 -35 V C 176.850 -35 V CA 60.870 -35 V CB 32.340 -35 V N 124.850 -36 I H 9.060 -36 I C 174.820 -36 I CA 60.870 -36 I CB 37.770 -36 I N 130.640 -37 K H 8.370 -37 K C 176.170 -37 K CA 55.820 -37 K CB 30.280 -37 K N 130.440 -38 I H 7.640 -38 I C 175.140 -38 I CA 60.960 -38 I CB 42.330 -38 I N 122.490 -39 A H 9.030 -39 A C 175.150 -39 A CA 51.680 -39 A CB 21.020 -39 A N 130.990 -40 V H 8.180 -43 G C 174.780 -43 G CA 48.590 -44 E H 8.160 -44 E C 179.820 -44 E CA 59.790 -44 E CB 29.640 -44 E N 124.060 -45 K H 8.950 -45 K C 180.280 -45 K CA 58.760 -45 K CB 32.440 -45 K N 117.340 -46 T H 7.900 -46 T C 175.070 -46 T CA 67.680 -46 T CB 67.140 -46 T N 117.400 -47 L H 7.590 -47 L C 179.330 -47 L CA 58.350 -47 L CB 39.570 -47 L N 119.750 -48 N H 8.010 -48 N C 178.170 -48 N CA 55.680 -48 N CB 38.440 -48 N N 116.340 -49 A H 8.060 -49 A C 179.470 -49 A CA 54.640 -49 A CB 19.550 -49 A N 122.990 -50 I H 7.320 -50 I C 177.620 -50 I CA 65.870 -50 I CB 37.750 -50 I N 118.270 -51 D H 7.340 -51 D C 179.290 -51 D CA 57.930 -51 D CB 39.800 -51 D N 118.730 -52 S H 8.130 -52 S C 177.710 -52 S CA 61.280 -52 S CB 62.670 -52 S N 117.440 -53 L H 8.240 -53 L C 179.060 -53 L CA 57.180 -53 L CB 41.500 -53 L N 121.890 -54 A H 7.630 -54 A C 181.650 -54 A CA 54.820 -54 A CB 16.150 -54 A N 122.770 -55 A H 7.610 -55 A C 179.810 -55 A CA 54.630 -55 A CB 17.780 -55 A N 122.130 -56 S H 7.580 -56 S C 173.860 -56 S CA 59.420 -56 S N 112.250 -57 G H 7.650 -57 G C 175.430 -57 G CA 45.170 -57 G N 107.630 -58 A H 7.900 -58 A C 177.910 -58 A CA 52.070 -58 A CB 19.970 -58 A N 121.460 -59 K H 7.530 -59 K C 176.560 -59 K CA 54.830 -59 K N 115.130 -60 G H 7.540 -60 G C 170.880 -60 G CA 46.400 -60 G N 104.350 -61 F H 8.590 -61 F C 171.540 -61 F CA 56.370 -61 F N 115.970 -62 V H 8.020 -62 V C 176.380 -62 V CA 58.000 -62 V N 121.060 -63 I H 8.710 -63 I C 174.900 -63 I CA 57.720 -63 I CB 42.820 -63 I N 122.560 -64 C H 8.660 -64 C C 173.950 -64 C CA 57.750 -64 C CB 27.430 -64 C N 130.690 -65 T H 9.410 -68 P C 178.490 -68 P CA 66.420 -68 P CB 33.770 -69 K H 8.380 -69 K C 178.300 -69 K CA 57.990 -69 K CB 30.960 -69 K N 115.060 -70 L H 7.660 -70 L C 176.550 -70 L CA 54.710 -70 L N 119.940 -71 G H 7.720 -71 G C 173.900 -71 G CA 48.110 -71 G N 105.170 -72 S H 9.010 -72 S C 176.460 -72 S CA 62.810 -72 S CB 62.390 -72 S N 116.380 -73 A H 7.950 -73 A C 180.780 -73 A CA 54.610 -73 A CB 18.410 -73 A N 126.260 -74 I H 8.310 -74 I C 177.620 -74 I CA 65.620 -74 I CB 38.070 -74 I N 119.120 -75 V H 8.190 -75 V C 178.400 -75 V CA 66.970 -75 V CB 31.840 -75 V N 117.410 -76 A H 7.980 -76 A C 181.090 -76 A CA 55.130 -76 A CB 18.190 -76 A N 121.290 -77 K H 7.860 -77 K C 179.170 -77 K CA 58.570 -77 K CB 31.980 -77 K N 118.920 -78 A H 8.590 -78 A C 180.370 -78 A CA 55.790 -78 A CB 18.740 -78 A N 120.360 -79 R H 8.630 -79 R C 181.070 -79 R CA 58.980 -79 R N 118.320 -80 G H 7.570 -80 G C 174.880 -80 G CA 46.590 -80 G N 107.180 -81 Y H 7.070 -81 Y C 174.850 -81 Y CA 55.600 -81 Y CB 39.480 -81 Y N 117.450 -82 D H 8.020 -82 D C 174.950 -82 D CA 55.430 -82 D CB 39.900 -82 D N 119.540 -83 M H 8.020 -83 M C 175.710 -83 M CA 55.080 -83 M CB 36.160 -83 M N 115.020 -84 K H 6.910 -84 K C 174.770 -84 K CA 54.680 -84 K CB 33.430 -84 K N 120.670 -85 V H 6.900 -85 V C 174.660 -85 V CA 60.340 -85 V CB 35.060 -85 V N 118.460 -86 I H 7.860 -86 I C 173.670 -86 I CA 60.090 -86 I CB 41.810 -86 I N 123.890 -87 A H 8.770 -87 A C 174.670 -87 A CA 50.020 -87 A CB 21.470 -87 A N 128.930 -88 V H 8.370 -88 V C 175.560 -88 V CA 58.410 -88 V CB 36.540 -88 V N 121.760 -89 D H 8.870 -89 D C 176.670 -89 D CA 62.620 -89 D CB 41.460 -89 D N 116.080 -90 D H 9.150 -90 D C 174.880 -90 D CA 53.170 -90 D CB 40.940 -90 D N 124.910 -91 Q H 8.230 -91 Q C 176.030 -91 Q CA 55.690 -91 Q CB 29.580 -91 Q N 124.100 -92 F H 8.910 -92 F C 176.390 -92 F CA 55.050 -92 F CB 39.580 -92 F N 124.680 -93 V H 7.850 -93 V CA 59.080 -93 V CB 35.220 -93 V N 113.870 -94 N H 8.710 -94 N CA 51.020 -94 N CB 38.730 -95 A C 178.940 -95 A CA 54.870 -95 A CB 18.850 -96 K H 7.420 -96 K C 177.010 -96 K CA 54.880 -96 K N 114.650 -97 G H 8.140 -97 G C 174.180 -97 G CA 45.230 -97 G N 107.620 -98 K H 7.710 -104 P C 174.340 -104 P CA 63.010 -104 P CB 31.150 -105 L H 7.620 -105 L C 176.500 -105 L CA 53.150 -105 L CB 47.100 -105 L N 122.980 -106 V H 8.320 -106 V C 173.360 -106 V CA 60.840 -106 V CB 33.040 -106 V N 128.360 -107 M H 8.590 -107 M C 173.260 -107 M CA 54.060 -107 M CB 35.610 -107 M N 121.060 -108 M H 7.580 -108 M C 176.600 -108 M CA 55.480 -108 M CB 35.510 -108 M N 115.490 -109 A H 7.330 -109 A C 175.550 -109 A CA 50.690 -109 A CB 17.070 -109 A N 123.700 -110 A H 7.670 -110 A C 178.230 -110 A CA 56.300 -110 A CB 21.540 -110 A N 127.860 -111 T H 8.410 -111 T C 175.950 -111 T CA 67.640 -111 T CB 68.720 -111 T N 114.590 -112 K H 7.290 -112 K C 180.210 -112 K CA 58.310 -112 K CB 31.830 -112 K N 119.130 -113 I H 8.350 -113 I C 177.720 -113 I CA 64.910 -113 I N 121.940 -114 G H 8.340 -114 G C 175.550 -114 G CA 47.820 -114 G N 108.640 -115 E H 8.420 -115 E C 178.590 -115 E CA 58.940 -115 E CB 29.400 -115 E N 120.590 -116 R H 7.490 -116 R C 177.850 -116 R CA 57.040 -116 R CB 27.790 -116 R N 117.800 -117 Q H 7.960 -117 Q C 177.370 -117 Q CA 60.620 -117 Q N 120.610 -118 G H 8.210 -118 G C 175.840 -118 G CA 48.530 -118 G N 107.490 -119 Q H 8.300 -119 Q C 180.210 -119 Q CA 59.020 -119 Q CB 28.340 -119 Q N 119.350 -120 E H 8.460 -120 E C 180.280 -120 E CA 57.930 -120 E CB 28.430 -120 E N 118.310 -121 L H 8.590 -121 L C 177.710 -121 L CA 57.950 -121 L CB 42.980 -121 L N 123.150 -122 Y H 7.680 -122 Y C 177.300 -122 Y CA 62.200 -122 Y CB 38.330 -122 Y N 118.310 -123 K H 7.790 -123 K C 179.390 -123 K CA 59.390 -123 K CB 32.860 -123 K N 116.990 -124 E H 7.460 -124 E C 177.260 -124 E CA 57.120 -124 E CB 27.120 -124 E N 120.580 -125 M H 7.680 -125 M C 178.360 -125 M CA 59.130 -125 M CB 31.550 -125 M N 121.260 -126 Q H 7.750 -126 Q C 179.660 -126 Q CA 58.120 -126 Q CB 28.630 -126 Q N 116.360 -127 K H 7.480 -127 K C 178.880 -127 K CA 58.900 -127 K CB 32.160 -127 K N 121.330 -128 R H 7.210 -128 R C 177.630 -128 R CA 57.470 -128 R N 115.260 -129 G H 7.500 -129 G C 174.910 -129 G CA 45.860 -129 G N 106.490 -130 W H 6.490 -130 W C 176.350 -130 W CA 54.930 -130 W CB 30.570 -130 W N 117.250 -131 D H 8.230 -131 D C 179.440 -131 D CA 53.360 -131 D CB 41.080 -131 D N 120.660 -132 V H 8.950 -132 V C 177.310 -132 V CA 65.420 -132 V CB 31.620 -132 V N 132.440 -133 K H 8.400 -133 K C 177.780 -133 K CA 58.820 -133 K CB 31.720 -133 K N 119.380 -134 E H 7.120 -134 E C 175.420 -134 E CA 54.460 -134 E CB 30.890 -134 E N 113.940 -135 S H 7.280 -135 S C 172.540 -135 S CA 57.600 -135 S CB 65.190 -135 S N 115.010 -136 A H 8.110 -136 A C 174.090 -136 A CA 52.060 -136 A CB 23.970 -136 A N 122.000 -137 V H 8.300 -137 V C 174.940 -137 V CA 59.690 -137 V CB 34.570 -137 V N 118.440 -138 M H 9.320 -138 M C 172.850 -138 M CA 53.540 -138 M CB 35.470 -138 M N 126.580 -139 A H 9.120 -139 A C 174.180 -139 A CA 49.730 -139 A CB 19.830 -139 A N 130.080 -140 I H 8.490 -140 I C 177.350 -140 I CA 60.290 -140 I CB 38.080 -140 I N 127.060 -141 T H 8.810 -141 T C 172.600 -141 T CA 60.930 -141 T CB 71.550 -141 T N 118.060 -142 A H 9.200 -142 A C 177.470 -142 A CA 50.290 -142 A CB 19.270 -142 A N 128.590 -143 N H 8.500 -143 N C 176.640 -143 N CA 55.280 -143 N CB 38.100 -143 N N 114.790 -144 E H 8.660 -144 E C 175.600 -144 E CA 57.540 -144 E CB 28.740 -144 E N 117.880 -145 L H 8.090 -145 L C 176.560 -145 L CA 53.180 -145 L CB 42.140 -145 L N 123.450 -146 D H 8.500 -146 D C 177.430 -146 D CA 59.680 -147 T C 175.780 -147 T CA 63.820 -148 A H 6.930 -148 A C 178.080 -148 A CA 55.370 -148 A CB 18.930 -148 A N 127.490 -149 R H 8.370 -149 R C 179.600 -149 R CA 58.570 -149 R CB 30.630 -149 R N 120.200 -150 R H 8.860 -150 R C 180.340 -150 R CA 59.750 -150 R CB 30.830 -150 R N 117.180 -151 R H 7.000 -151 R C 179.040 -151 R CA 59.580 -151 R CB 32.110 -151 R N 118.680 -152 T H 8.690 -152 T C 177.840 -152 T CA 66.040 -152 T N 110.730 -153 T H 8.890 -153 T C 175.520 -153 T CA 67.400 -153 T N 120.200 -154 G H 7.760 -154 G C 174.770 -154 G CA 46.910 -154 G N 109.350 -155 S H 7.720 -155 S C 178.320 -155 S CA 61.300 -155 S CB 64.380 -155 S N 116.310 -156 M H 8.010 -156 M C 178.270 -156 M CA 60.860 -156 M CB 34.610 -156 M N 115.590 -157 D H 8.860 -157 D C 179.670 -157 D CA 57.640 -157 D CB 39.680 -157 D N 119.740 -158 A H 8.180 -158 A C 181.380 -158 A CA 54.890 -158 A CB 20.030 -158 A N 124.420 -159 L H 8.150 -159 L C 178.770 -159 L CA 58.670 -159 L CB 41.570 -159 L N 121.200 -160 K H 8.240 -160 K C 181.330 -160 K CA 59.290 -160 K CB 31.920 -160 K N 119.110 -161 A H 8.300 -161 A C 179.160 -161 A CA 54.480 -161 A CB 17.790 -161 A N 123.350 -162 A H 7.310 -162 A C 176.900 -162 A CA 52.320 -162 A N 118.650 -163 G H 7.140 -163 G C 174.830 -163 G CA 44.050 -163 G N 101.280 -164 F H 8.370 -164 F C 174.130 -164 F CA 57.830 -164 F CB 41.270 -165 P C 178.200 -165 P CA 63.120 -165 P CB 32.180 -166 E H 8.490 -166 E C 178.230 -166 E CA 59.160 -166 E CB 29.510 -166 E N 126.370 -167 K H 8.260 -167 K C 176.990 -167 K CA 57.450 -167 K CB 31.830 -167 K N 115.850 -168 Q H 7.330 -168 Q C 172.160 -168 Q CA 54.030 -168 Q CB 29.250 -168 Q N 115.750 -169 I H 6.710 -169 I C 174.310 -169 I CA 61.230 -169 I CB 37.310 -169 I N 118.440 -170 Y H 8.960 -170 Y C 174.510 -170 Y CA 55.570 -170 Y CB 40.040 -170 Y N 130.120 -171 Q H 8.570 -171 Q C 175.760 -171 Q CA 54.230 -171 Q CB 31.800 -171 Q N 120.940 -172 V H 9.130 -172 V C 171.090 -172 V CA 56.700 -172 V CB 35.580 -173 P C 177.480 -173 P CA 61.570 -173 P CB 32.980 -174 T H 8.640 -174 T C 175.180 -174 T CA 57.950 -174 T CB 70.330 -174 T N 113.600 -175 K H 9.110 -175 K CA 57.270 -175 K CB 32.780 -175 K N 129.230 -176 S H 7.510 -176 S CA 57.540 -176 S CB 63.980 -176 S N 109.870 -177 N H 9.080 -177 N C 173.400 -177 N CA 51.720 -177 N CB 37.180 -177 N N 125.190 -178 D H 7.930 -178 D CA 51.790 -178 D CB 41.570 -178 D N 119.130 -179 I H 8.490 -179 I CA 67.030 -179 I CB 35.300 -180 P C 179.940 -180 P CA 65.920 -181 G H 8.040 -181 G C 177.610 -181 G CA 47.130 -181 G N 105.820 -182 A H 8.020 -182 A C 178.560 -182 A CA 55.110 -182 A CB 21.420 -182 A N 126.060 -183 F H 8.980 -183 F C 177.530 -183 F CA 60.780 -183 F CB 39.990 -183 F N 120.000 -184 D H 7.890 -184 D C 179.640 -184 D CA 57.220 -184 D CB 40.860 -184 D N 119.540 -185 A H 7.870 -185 A C 179.960 -185 A CA 54.830 -185 A CB 19.200 -185 A N 123.170 -186 A H 8.830 -186 A C 180.050 -186 A CA 54.650 -186 A CB 20.900 -186 A N 120.680 -187 N H 8.310 -187 N C 177.480 -187 N CA 56.640 -187 N CB 38.140 -187 N N 116.320 -188 S H 7.410 -188 S C 175.920 -188 S CA 61.160 -188 S CB 62.990 -188 S N 112.950 -189 M H 7.280 -189 M C 178.110 -189 M CA 56.080 -189 M CB 31.960 -189 M N 121.470 -190 L H 8.270 -190 L C 180.650 -190 L CA 56.140 -190 L CB 41.380 -190 L N 120.740 -191 V H 7.260 -191 V C 177.530 -191 V CA 64.290 -191 V CB 31.570 -191 V N 112.900 -192 Q H 7.060 -192 Q C 175.830 -192 Q CA 56.590 -192 Q CB 30.180 -192 Q N 116.550 -193 H H 7.340 -193 H C 173.170 -193 H CA 54.220 -193 H CB 29.740 -194 P C 176.590 -194 P CA 64.470 -194 P CB 32.020 -195 E H 9.840 -195 E C 176.470 -195 E CA 57.000 -195 E CB 27.820 -195 E N 120.580 -196 V H 6.880 -196 V C 175.870 -196 V CA 63.750 -196 V CB 32.200 -196 V N 123.230 -197 K H 7.810 -197 K C 175.440 -197 K CA 55.520 -197 K CB 33.270 -197 K N 123.590 -198 H H 6.750 -198 H C 173.600 -198 H CA 52.040 -198 H CB 28.190 -198 H N 116.000 -199 W H 8.190 -199 W C 175.890 -199 W CA 56.220 -199 W CB 32.950 -199 W N 120.200 -200 L H 8.910 -200 L C 176.460 -200 L CA 53.610 -200 L CB 42.830 -200 L N 120.780 -201 I H 8.620 -201 I C 174.030 -201 I CA 60.070 -201 I CB 38.620 -201 I N 122.580 -202 V H 9.100 -202 V C 173.920 -202 V CA 61.850 -202 V N 127.450 -203 G H 6.390 -203 G C 173.140 -203 G CA 44.280 -203 G N 108.170 -204 M H 9.620 -204 M C 172.270 -204 M CA 58.350 -204 M CB 32.620 -204 M N 117.820 -205 N H 7.140 -205 N C 175.620 -205 N CA 51.090 -205 N CB 39.700 -205 N N 112.480 -206 D H 7.960 -206 D C 177.530 -206 D CA 59.070 -206 D N 119.780 -207 S H 9.120 -207 S C 175.050 -207 S CA 63.190 -207 S N 115.040 -208 T H 7.540 -208 T C 175.430 -208 T CA 66.240 -208 T CB 68.940 -208 T N 115.940 -209 V H 7.680 -209 V C 178.420 -209 V CA 67.280 -209 V CB 32.340 -209 V N 119.770 -210 L H 9.410 -210 L C 179.230 -210 L CA 58.440 -210 L N 120.640 -211 G H 8.270 -211 G C 175.940 -211 G CA 48.590 -211 G N 105.810 -212 G H 7.530 -212 G C 175.450 -212 G CA 47.380 -212 G N 106.920 -213 V H 8.780 -213 V C 179.420 -213 V CA 67.260 -213 V CB 31.260 -213 V N 123.830 -214 R H 9.140 -214 R C 180.470 -214 R CA 58.430 -214 R CB 32.880 -214 R N 119.760 -215 A H 7.900 -215 A C 180.750 -215 A CA 55.160 -215 A CB 18.420 -215 A N 122.880 -216 T H 7.880 -216 T C 177.870 -216 T CA 66.230 -216 T CB 68.050 -216 T N 112.270 -217 E H 8.110 -217 E C 181.600 -217 E CA 58.840 -217 E N 124.060 -218 G H 7.870 -218 G C 175.060 -218 G CA 46.560 -218 G N 107.490 -219 Q H 7.200 -219 Q C 175.930 -219 Q CA 54.470 -219 Q N 116.400 -220 G H 7.700 -220 G C 175.000 -220 G CA 45.470 -220 G N 105.840 -221 F H 7.690 -221 F C 177.220 -221 F CA 59.250 -221 F CB 39.890 -221 F N 118.210 -222 K H 9.360 -222 K C 177.510 -222 K CA 54.940 -222 K CB 33.110 -222 K N 124.880 -223 A H 8.320 -223 A C 178.900 -223 A CA 55.530 -223 A CB 18.220 -223 A N 122.340 -224 A H 7.870 -224 A C 179.850 -224 A CA 54.480 -224 A CB 19.370 -224 A N 114.670 -225 D H 7.920 -225 D C 172.540 -225 D CA 56.530 -225 D CB 43.700 -225 D N 115.470 -226 I H 7.630 -226 I C 175.030 -226 I CA 58.360 -226 I CB 40.830 -226 I N 119.720 -227 I H 8.760 -227 I CA 61.760 -227 I N 122.260 -228 G H 8.410 -228 G CA 44.780 -229 I C 176.030 -229 I CA 59.220 -230 G H 8.390 -230 G C 172.860 -230 G CA 43.880 -230 G N 114.600 -231 I H 5.650 -231 I C 173.900 -231 I CA 63.010 -231 I CB 42.630 -231 I N 115.070 -232 N H 8.050 -232 N C 178.400 -232 N CA 58.400 -232 N N 119.140 -233 G H 9.110 -233 G C 175.960 -233 G CA 47.740 -233 G N 117.870 -234 V H 8.730 -234 V C 177.210 -234 V CA 63.640 -234 V CB 31.000 -234 V N 115.490 -235 D H 6.360 -235 D C 176.810 -235 D CA 55.750 -235 D CB 40.610 -235 D N 118.790 -236 A H 7.200 -236 A C 176.870 -236 A CA 51.330 -236 A CB 20.610 -236 A N 120.660 -237 V H 6.770 -237 V C 178.280 -237 V CA 67.430 -238 S C 176.130 -238 S CA 61.570 -239 E H 7.360 -239 E C 179.230 -239 E CA 58.210 -239 E CB 28.700 -239 E N 122.800 -240 L H 7.710 -240 L C 175.620 -240 L CA 56.050 -240 L CB 39.770 -240 L N 116.990 -241 S H 7.230 -241 S C 174.480 -241 S CA 59.250 -241 S CB 63.930 -241 S N 109.650 -242 K H 6.950 -242 K C 176.780 -242 K CA 57.170 -242 K CB 33.680 -243 A C 178.090 -243 A CA 54.170 -243 A CB 19.160 -244 Q H 7.500 -244 Q C 174.810 -244 Q CA 54.040 -244 Q CB 30.330 -244 Q N 114.610 -245 A H 8.320 -245 A C 177.580 -245 A CA 52.830 -245 A CB 19.010 -245 A N 124.270 -246 T H 7.740 -246 T C 175.280 -246 T CA 59.330 -246 T N 111.430 -247 G H 9.840 -247 G C 171.300 -247 G CA 46.180 -247 G N 105.700 -248 F H 8.180 -248 F C 172.560 -248 F CA 57.300 -248 F CB 39.680 -248 F N 121.920 -249 Y H 8.660 -249 Y C 174.400 -249 Y CA 59.520 -249 Y N 130.020 -250 G H 6.610 -250 G C 169.530 -250 G CA 45.140 -250 G N 98.770 -251 S H 9.190 -251 S C 172.820 -251 S CA 56.400 -251 S CB 64.940 -251 S N 112.120 -252 L H 8.250 -252 L CA 53.380 -252 L CB 40.090 -252 L N 127.740 -253 L H 9.370 -256 P C 177.860 -256 P CA 64.570 -257 D H 9.550 -257 D C 177.580 -257 D CA 55.630 -257 D CB 35.630 -257 D N 114.210 -258 V H 6.650 -258 V C 178.600 -258 V CA 65.560 -258 V CB 31.290 -258 V N 120.850 -259 H H 7.870 -259 H C 178.860 -259 H CA 60.830 -259 H N 117.410 -260 G H 8.190 -260 G C 173.690 -260 G CA 47.240 -260 G N 103.490 -261 Y H 8.720 -261 Y C 177.640 -261 Y CA 61.850 -261 Y CB 40.680 -261 Y N 122.960 -262 K H 9.340 -262 K C 180.080 -262 K CA 58.840 -262 K CB 32.020 -262 K N 116.700 -263 S H 7.160 -263 S C 176.060 -263 S CA 62.760 -263 S N 111.620 -264 S H 6.960 -264 S C 174.960 -264 S CA 63.150 -264 S N 118.520 -265 E H 8.880 -265 E C 178.460 -265 E CA 59.630 -265 E CB 30.480 -265 E N 123.910 -266 M H 8.630 -266 M C 179.870 -266 M CA 59.370 -266 M CB 33.680 -266 M N 117.420 -267 L H 7.950 -267 L C 177.470 -267 L CA 58.030 -267 L CB 40.880 -267 L N 122.130 -268 Y H 8.490 -268 Y C 176.690 -268 Y CA 62.250 -268 Y CB 37.750 -268 Y N 120.140 -269 N H 8.560 -269 N C 178.090 -269 N CA 55.980 -269 N CB 37.950 -269 N N 116.760 -270 W H 7.980 -270 W C 178.740 -270 W CA 57.160 -270 W CB 30.970 -270 W N 123.610 -271 V H 8.300 -271 V C 177.480 -271 V CA 64.820 -271 V CB 32.540 -271 V N 116.780 -272 A H 8.940 -272 A C 179.430 -272 A CA 53.430 -272 A CB 19.220 -272 A N 118.970 -273 K H 6.780 -273 K C 175.500 -273 K CA 53.550 -273 K CB 33.800 -273 K N 112.790 -274 D H 7.190 -274 D C 175.140 -274 D CA 55.810 -274 D CB 39.970 -274 D N 116.780 -275 V H 7.620 -275 V C 175.350 -275 V CA 61.610 -275 V CB 32.050 -275 V N 119.510 -276 E H 8.360 -278 P C 177.600 -278 P CA 61.750 -278 P CB 31.730 -279 K H 8.290 -279 K C 177.320 -279 K CA 58.150 -279 K CB 32.200 -279 K N 120.640 -280 F H 7.880 -280 F C 173.890 -280 F CA 57.500 -280 F CB 42.420 -280 F N 118.490 -281 T H 7.860 -281 T C 171.490 -281 T CA 62.520 -281 T CB 70.530 -281 T N 125.310 -282 E H 8.350 -282 E C 175.410 -282 E CA 53.390 -282 E CB 32.340 -282 E N 125.760 -283 V H 8.630 -283 V C 179.370 -283 V CA 62.570 -284 T C 174.500 -284 T CA 62.820 -285 D H 7.140 -285 D C 175.410 -285 D CA 55.640 -285 D CB 41.550 -285 D N 121.690 -286 V H 7.890 -286 V C 172.710 -286 V CA 61.190 -286 V CB 33.260 -286 V N 116.540 -287 V H 7.760 -287 V C 173.770 -287 V CA 60.110 -287 V CB 36.060 -287 V N 123.200 -288 L H 8.330 -288 L C 176.000 -288 L CA 55.210 -288 L CB 41.860 -288 L N 127.080 -289 I H 9.450 -289 I C 174.150 -289 I CA 58.680 -289 I CB 40.600 -289 I N 123.000 -290 T H 9.100 -290 T C 175.850 -290 T CA 59.080 -290 T CB 72.380 -290 T N 113.620 -291 R H 8.960 -291 R C 177.400 -291 R CA 60.490 -291 R CB 29.990 -291 R N 118.840 -292 D H 7.850 -292 D C 177.090 -292 D CA 56.030 -292 D CB 41.780 -292 D N 113.750 -293 N H 7.360 -293 N C 179.260 -293 N CA 52.730 -293 N CB 40.590 -293 N N 114.880 -294 F H 8.130 -294 F C 175.930 -294 F CA 62.010 -294 F CB 38.370 -294 F N 118.650 -295 K H 6.760 -295 K C 179.190 -295 K CA 59.490 -295 K CB 31.200 -295 K N 120.610 -296 E H 7.890 -296 E C 179.690 -296 E CA 59.080 -296 E CB 29.210 -296 E N 119.080 -297 E H 7.910 -297 E C 180.200 -297 E CA 58.310 -297 E CB 30.700 -297 E N 117.490 -298 L H 8.210 -298 L C 179.820 -298 L CA 58.480 -298 L CB 40.620 -298 L N 119.350 -299 E H 7.750 -299 E C 180.760 -299 E CA 59.220 -299 E CB 29.180 -299 E N 119.470 -300 K H 7.920 -300 K C 178.260 -300 K CA 59.320 -300 K CB 32.460 -300 K N 120.430 -301 K H 7.030 -301 K C 176.430 -301 K CA 59.340 -301 K N 115.880 -302 G H 7.740 -302 G C 175.580 -302 G CA 45.860 -302 G N 106.950 -303 L H 7.770 -303 L C 176.690 -303 L CA 53.510 -303 L N 117.460 -304 G H 8.090 -304 G C 174.180 -304 G CA 45.040 -304 G N 107.980 -305 G H 8.200 -305 G C 173.300 -305 G CA 45.130 -305 G N 109.200 -306 K H 7.690 - -S2 -13 0.870425541182 E -22 0.906798083964 K -49 0.813703610708 A -60 0.916494255501 G -63 0.924173268512 I -76 0.922302894977 A -96 0.875776955437 K -105 0.881762842408 L -142 0.836895356953 A -212 0.878958417758 G - -pH -7.00 diff --git a/train_model/shifts/R100_bmr2371.tab b/train_model/shifts/R100_bmr2371.tab deleted file mode 100644 index cd415b5..0000000 --- a/train_model/shifts/R100_bmr2371.tab +++ /dev/null @@ -1,435 +0,0 @@ -DATA SEQUENCE MFQQEVTITAPNGLHTRPAAQFVKEAKGFTSEITVTSNGKSASAKSLFKLQTLGLTQGTVVTISAEGEDEQKAVEHLVKLMAELE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 M CA 54.820 -1 M HA 4.600 -2 F H 8.990 -2 F CA 57.320 -2 F HA 4.800 -2 F N 129.340 -3 Q H 7.730 -3 Q CA 53.720 -3 Q HA 5.730 -3 Q N 123.340 -4 Q H 8.570 -4 Q CA 55.520 -4 Q HA 4.400 -4 Q N 119.740 -5 E H 8.330 -5 E CA 54.820 -5 E HA 5.440 -5 E N 122.740 -6 V H 9.270 -6 V CA 60.320 -6 V HA 4.540 -6 V N 121.240 -7 T H 8.230 -7 T CA 61.920 -7 T HA 4.870 -7 T N 122.640 -8 I H 8.720 -8 I CA 61.820 -8 I HA 3.950 -8 I N 126.740 -9 T H 8.660 -9 T CA 61.420 -9 T HA 4.540 -9 T N 120.640 -10 A H 7.490 -10 A CA 50.720 -10 A HA 4.550 -10 A N 130.140 -11 P CA 65.220 -11 P HA 4.170 -12 N H 8.800 -12 N CA 52.620 -12 N HA 4.910 -12 N N 114.740 -13 G H 8.030 -13 G CA 45.120 -13 G HA2 4.170 -13 G HA3 3.400 -13 G N 106.940 -14 L H 8.100 -14 L CA 53.420 -14 L HA 4.490 -14 L N 123.040 -15 H H 7.020 -15 H CA 54.820 -15 H HA 4.760 -15 H N 120.440 -16 T H 8.130 -16 T CA 67.720 -16 T HA 3.760 -16 T N 113.540 -17 R H 8.590 -17 R CA 61.020 -17 R HA 4.360 -17 R N 119.340 -18 P CA 65.020 -18 P HA 4.510 -19 A H 8.350 -19 A CA 55.420 -19 A HA 3.840 -19 A N 121.740 -20 A H 8.380 -20 A CA 55.220 -20 A HA 4.070 -20 A N 119.440 -21 Q H 7.660 -21 Q CA 58.520 -21 Q HA 4.090 -21 Q N 119.740 -22 F H 8.500 -22 F CA 62.020 -22 F HA 3.910 -22 F N 122.240 -23 V H 8.370 -23 V CA 65.120 -23 V HA 4.170 -23 V N 118.840 -24 K H 7.750 -24 K CA 59.820 -24 K HA 3.880 -24 K N 119.140 -25 E H 8.130 -25 E CA 58.820 -25 E HA 3.980 -25 E N 117.640 -26 A H 8.830 -26 A CA 55.520 -26 A HA 3.970 -26 A N 124.640 -27 K H 8.020 -27 K CA 58.820 -27 K HA 3.890 -27 K N 112.740 -28 G H 7.550 -28 G CA 45.120 -28 G HA2 3.910 -28 G HA3 3.400 -28 G N 105.740 -29 F H 7.370 -29 F CA 57.320 -29 F HA 4.730 -29 F N 119.540 -30 T H 10.980 -30 T CA 64.020 -30 T HA 4.180 -30 T N 118.940 -31 S H 9.150 -31 S CA 61.220 -31 S HA 4.420 -31 S N 120.140 -32 E H 7.870 -32 E CA 56.120 -32 E HA 4.450 -32 E N 121.540 -33 I H 9.100 -33 I CA 60.420 -33 I HA 5.120 -33 I N 128.840 -34 T H 9.720 -34 T CA 61.320 -34 T HA 4.940 -34 T N 125.240 -35 V H 9.290 -35 V CA 60.920 -35 V HA 4.860 -35 V N 126.240 -36 T H 8.940 -36 T CA 60.920 -36 T HA 5.480 -36 T N 122.340 -37 S H 9.110 -37 S CA 56.820 -37 S HA 4.790 -37 S N 119.140 -38 N H 9.820 -38 N CA 54.320 -38 N HA 4.410 -38 N N 127.540 -39 G H 8.630 -39 G CA 45.420 -39 G HA2 4.130 -39 G HA3 3.580 -39 G N 103.240 -40 K H 7.950 -40 K CA 54.920 -40 K HA 4.690 -40 K N 122.740 -41 S H 8.430 -41 S CA 57.020 -41 S HA 5.830 -41 S N 116.240 -42 A H 9.140 -42 A CA 50.820 -42 A HA 4.590 -42 A N 123.640 -43 S H 8.200 -43 S CA 57.120 -43 S HA 4.830 -43 S N 114.040 -44 A H 8.400 -44 A CA 52.720 -44 A HA 4.210 -44 A N 126.740 -45 K H 7.670 -45 K CA 55.720 -45 K HA 4.350 -45 K N 107.840 -46 S H 7.200 -46 S CA 55.020 -46 S HA 4.830 -46 S N 113.640 -47 L H 9.110 -47 L CA 58.520 -47 L HA 4.040 -47 L N 131.140 -48 F H 8.260 -48 F CA 60.120 -48 F HA 4.360 -48 F N 115.940 -49 K H 7.670 -49 K CA 57.520 -49 K HA 4.100 -49 K N 116.640 -50 L H 8.620 -50 L CA 58.520 -50 L HA 3.760 -50 L N 124.040 -51 Q H 7.910 -51 Q CA 58.220 -51 Q HA 4.140 -51 Q N 111.940 -52 T H 7.540 -52 T CA 63.220 -52 T HA 4.270 -52 T N 109.640 -53 L H 7.440 -53 L CA 54.920 -53 L HA 4.270 -53 L N 121.140 -54 G H 8.290 -54 G CA 46.720 -54 G HA2 3.970 -54 G HA3 3.560 -54 G N 108.140 -55 L H 8.450 -55 L CA 53.720 -55 L HA 4.320 -55 L N 125.240 -56 T H 7.310 -56 T CA 60.420 -56 T HA 4.260 -56 T N 110.740 -57 Q H 8.840 -57 Q CA 58.520 -57 Q HA 3.640 -57 Q N 122.240 -58 G H 9.290 -58 G CA 44.620 -58 G HA2 4.320 -58 G HA3 3.460 -58 G N 115.840 -59 T H 7.880 -59 T CA 64.320 -59 T HA 4.060 -59 T N 118.440 -60 V H 8.610 -60 V CA 62.220 -60 V HA 4.450 -60 V N 128.040 -61 V H 9.280 -61 V CA 59.020 -61 V HA 4.980 -61 V N 125.740 -62 T H 8.880 -62 T CA 62.120 -62 T HA 4.850 -62 T N 118.340 -63 I H 9.030 -63 I CA 60.620 -63 I HA 4.860 -63 I N 129.340 -64 S H 9.090 -64 S CA 55.820 -64 S HA 5.610 -64 S N 121.240 -65 A H 9.180 -65 A CA 50.220 -65 A HA 5.680 -65 A N 124.140 -66 E H 8.340 -66 E CA 54.120 -66 E HA 5.360 -66 E N 119.040 -67 G H 10.170 -67 G CA 45.220 -67 G HA2 4.850 -67 G HA3 3.950 -67 G N 118.640 -68 E H 9.030 -68 E CA 59.220 -68 E HA 4.030 -68 E N 118.740 -69 D H 7.240 -69 D CA 50.820 -69 D HA 4.930 -69 D N 114.140 -70 E H 6.870 -70 E CA 59.420 -70 E HA 3.790 -70 E N 116.340 -71 Q H 7.730 -71 Q CA 58.820 -71 Q HA 3.270 -71 Q N 119.740 -72 K H 7.510 -72 K CA 58.520 -72 K HA 3.880 -72 K N 118.940 -73 A H 8.310 -73 A CA 53.820 -73 A HA 1.920 -73 A N 120.840 -74 V H 7.250 -74 V CA 67.420 -74 V HA 3.260 -74 V N 115.740 -75 E H 8.270 -75 E CA 60.120 -75 E HA 3.850 -75 E N 116.540 -76 H H 8.240 -76 H CA 59.820 -76 H HA 4.240 -76 H N 117.940 -77 L H 7.990 -77 L CA 57.620 -77 L HA 4.040 -77 L N 119.040 -78 V H 8.960 -78 V CA 66.920 -78 V HA 3.590 -78 V N 119.840 -79 K H 7.240 -79 K CA 59.420 -79 K HA 4.020 -79 K N 120.440 -80 L H 7.730 -80 L CA 57.620 -80 L HA 4.050 -80 L N 118.340 -81 M H 8.090 -81 M CA 58.320 -81 M HA 4.060 -81 M N 116.240 -82 A H 7.830 -82 A CA 53.720 -82 A HA 4.300 -82 A N 118.740 -83 E H 7.780 -83 E CA 55.820 -83 E HA 4.420 -83 E N 116.140 -84 L H 7.240 -84 L CA 55.920 -84 L HA 4.270 -84 L N 121.640 -85 E H 7.870 -85 E CA 57.520 -85 E HA 4.270 -85 E N 125.540 - -S2 -1 0.831100149576 M -2 0.843297908501 F -3 0.883913376538 Q -4 0.868989964263 Q -5 0.869736744779 E -6 0.841390619582 V -7 0.804369836026 T -8 0.727506742601 I -9 0.694282733342 T -10 0.690336226345 A -11 0.732172156922 P -12 0.75322057369 N -13 0.758416623746 G -14 0.786712789979 L -15 0.832750168732 H -16 0.896974537041 T -17 0.90569220655 R -18 0.883687554216 P -19 0.864410996821 A -20 0.860947037212 A -21 0.871471326614 Q -22 0.88587179157 F -23 0.886730907616 V -24 0.891752756383 K -25 0.886728651336 E -26 0.871823681471 A -27 0.832061566666 K -28 0.795621243339 G -29 0.784137676811 F -30 0.788354718909 T -31 0.808368682937 S -32 0.826051782809 E -33 0.864302948898 I -34 0.889760113983 T -35 0.903856897553 V -36 0.895254600879 T -37 0.859104770118 S -38 0.826140809798 N -39 0.815166727626 G -40 0.840410168295 K -41 0.869447431154 S -42 0.833640282774 A -43 0.785727756164 S -44 0.769443557765 A -45 0.813004947997 K -46 0.866881317528 S -47 0.877740816337 L -48 0.865845283144 F -49 0.858621482819 K -50 0.862529282949 L -51 0.842768333628 Q -52 0.794735623089 T -53 0.753144511512 L -54 0.740267428296 G -55 0.771515336167 L -56 0.812475766539 T -57 0.855686798617 Q -58 0.86368446571 G -59 0.876289934786 T -60 0.871415990243 V -61 0.884692282987 V -62 0.885710929038 T -63 0.907825009421 I -64 0.922677225398 S -65 0.928823681069 A -66 0.913943351035 E -67 0.895538918486 G -68 0.89097712904 E -69 0.899706225579 D -70 0.912110420526 E -71 0.925988551567 Q -72 0.935520213373 K -73 0.946873405905 A -74 0.944871518331 V -75 0.933838463738 E -76 0.919895967266 H -77 0.907934771869 L -78 0.90261821988 V -79 0.893510729042 K -80 0.876487383985 L -81 0.839183781713 M -82 0.753660435228 A -83 0.6878386326 E -84 0.631318843821 L -85 0.623050546765 E - -pH -6.50 diff --git a/train_model/shifts/R101_bmr4968.tab b/train_model/shifts/R101_bmr4968.tab deleted file mode 100644 index 62b117a..0000000 --- a/train_model/shifts/R101_bmr4968.tab +++ /dev/null @@ -1,557 +0,0 @@ -DATA SEQUENCE RPDFCLEPPYTGPCKARIIRYFYNAKAGLCQTFVYGGCRAKRNNFKSAEDCMRTCGGA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 R HA 4.540 -1 R HB2 2.060 -1 R CA 53.240 -1 R HB3 1.980 -2 P HG3 1.780 -2 P CA 63.240 -2 P CD 51.240 -2 P HA 4.510 -2 P HD2 3.910 -2 P HD3 3.780 -3 D H 8.640 -3 D HA 4.430 -3 D HB2 2.950 -3 D CA 57.240 -3 D HB3 2.950 -3 D N 123.500 -4 F HZ 7.490 -4 F H 7.800 -4 F CD1 132.740 -4 F CE1 132.240 -4 F CD2 132.740 -4 F HA 4.770 -4 F CE2 132.240 -4 F HB2 3.530 -4 F HD1 7.180 -4 F HB3 3.120 -4 F CZ 130.240 -4 F HE1 7.550 -4 F HD2 7.180 -4 F N 115.800 -4 F HE2 7.550 -5 C H 7.430 -5 C HA 4.530 -5 C HB2 2.920 -5 C CA 57.740 -5 C HB3 3.040 -5 C N 120.800 -6 L CA 54.240 -6 L H 7.540 -6 L CD1 23.240 -6 L CD2 24.740 -6 L HA 4.670 -6 L CG 27.740 -6 L HB2 2.030 -6 L HB3 2.030 -6 L HD1 1.030 -6 L HD2 1.120 -6 L N 114.100 -6 L HG 1.880 -7 E H 7.480 -7 E HA 4.760 -7 E HG2 2.730 -7 E HG3 2.830 -7 E HB2 2.340 -7 E HB3 2.430 -7 E N 120.700 -8 P HG2 2.300 -8 P HG3 2.300 -8 P CA 61.740 -8 P CD 50.240 -8 P HA 4.810 -8 P HB2 2.010 -8 P HB3 2.620 -8 P HD2 3.900 -8 P HD3 4.170 -9 P HG3 1.440 -9 P CA 62.740 -9 P CB 30.220 -9 P HA 3.890 -9 P CG 25.740 -9 P HD2 3.110 -9 P HD3 3.520 -10 Y CA 56.240 -10 Y H 7.760 -10 Y CD1 134.740 -10 Y CE1 119.740 -10 Y CD2 134.740 -10 Y HA 5.110 -10 Y CE2 119.740 -10 Y HB2 3.140 -10 Y HD1 7.500 -10 Y HB3 3.140 -10 Y HE1 7.270 -10 Y HD2 7.500 -10 Y N 123.000 -10 Y HE2 7.270 -11 T HG2 1.560 -11 T CA 66.740 -11 T CB 70.720 -11 T H 8.910 -11 T HA 4.700 -11 T HB 4.230 -11 T CG2 21.240 -11 T N 127.200 -12 G H 7.130 -12 G HA2 4.070 -12 G HA3 3.430 -12 G CA 46.240 -12 G N 107.000 -13 P HG2 2.170 -13 P HG3 2.170 -13 P CA 64.240 -13 P HA 4.730 -13 P HB2 2.280 -13 P HB3 2.360 -13 P HD2 3.770 -13 P HD3 3.810 -14 C H 8.590 -14 C HA 4.750 -14 C HB2 2.960 -14 C CA 59.740 -14 C HB3 3.660 -14 C N 117.800 -15 K HG2 1.570 -15 K HG3 1.570 -15 K CA 55.740 -15 K H 7.960 -15 K HA 4.580 -15 K HB2 1.770 -15 K HB3 2.270 -15 K N 115.400 -16 A H 8.190 -16 A HA 4.480 -16 A HB 1.350 -16 A CA 51.740 -16 A CB 20.220 -16 A N 123.600 -17 R HG2 1.460 -17 R HG3 1.480 -17 R CA 54.740 -17 R H 8.180 -17 R HA 4.490 -17 R HB2 1.790 -17 R HB3 1.790 -17 R HD2 3.280 -17 R N 118.200 -17 R HD3 3.280 -18 I HG2 1.140 -18 I HG12 1.150 -18 I HG13 1.550 -18 I CA 59.740 -18 I CD1 13.740 -18 I H 8.080 -18 I HA 4.370 -18 I HB 2.040 -18 I HD1 0.880 -18 I CG2 18.240 -18 I N 125.200 -19 I HG2 0.890 -19 I HG12 1.570 -19 I HG13 1.650 -19 I CA 60.740 -19 I CD1 10.240 -19 I H 8.650 -19 I HA 4.480 -19 I HB 2.130 -19 I HD1 0.860 -19 I CG2 17.240 -19 I N 128.300 -20 R HG2 1.530 -20 R HG3 1.930 -20 R CA 51.740 -20 R H 8.360 -20 R HA 4.900 -20 R HB2 1.010 -20 R HB3 1.980 -20 R HE 7.630 -20 R HD2 3.200 -20 R N 129.700 -20 R HD3 3.660 -21 Y CA 57.240 -21 Y H 9.150 -21 Y CD1 132.740 -21 Y CE1 119.240 -21 Y CD2 132.740 -21 Y HA 5.860 -21 Y CE2 119.240 -21 Y HB2 2.870 -21 Y HD1 6.890 -21 Y HB3 2.870 -21 Y HE1 6.970 -21 Y HD2 6.890 -21 Y N 115.800 -21 Y HE2 6.970 -22 F HZ 7.500 -22 F CA 54.740 -22 F H 9.750 -22 F HA 5.440 -22 F N 120.100 -22 F CD1 133.240 -22 F CD2 133.240 -22 F CE1 131.240 -22 F CE2 131.240 -22 F HB2 2.980 -22 F CZ 130.240 -22 F HB3 3.080 -22 F HD1 7.330 -22 F HD2 7.330 -22 F HE1 7.410 -22 F HE2 7.410 -23 Y CA 59.240 -23 Y H 10.520 -23 Y CD1 133.240 -23 Y CE1 117.740 -23 Y CD2 133.240 -23 Y HA 4.470 -23 Y CE2 117.740 -23 Y HB2 3.640 -23 Y HD1 7.380 -23 Y HB3 2.900 -23 Y HE1 6.510 -23 Y HD2 7.380 -23 Y N 125.000 -23 Y HE2 6.510 -24 N HD22 8.080 -24 N CA 50.240 -24 N H 7.730 -24 N HA 4.780 -24 N HB2 2.350 -24 N HB3 3.040 -24 N N 125.700 -24 N HD21 7.290 -25 A H 8.750 -25 A HA 3.940 -25 A HB 1.730 -25 A CA 54.240 -25 A CB 19.220 -25 A N 126.700 -26 K HE3 3.230 -26 K HG2 1.680 -26 K HG3 1.880 -26 K CA 58.240 -26 K H 7.880 -26 K HA 4.240 -26 K HB2 2.060 -26 K HB3 2.060 -26 K N 116.600 -26 K HE2 3.230 -27 A H 6.790 -27 A HA 4.470 -27 A HB 1.360 -27 A CA 51.740 -27 A CB 20.720 -27 A N 118.400 -28 G H 8.100 -28 G HA2 4.090 -28 G HA3 4.090 -28 G CA 45.740 -28 G N 106.800 -29 L CA 53.240 -29 L H 6.790 -29 L CD1 24.740 -29 L CD2 24.740 -29 L HA 4.920 -29 L CG 25.740 -29 L HB2 1.620 -29 L HB3 1.890 -29 L HD1 0.930 -29 L HD2 1.020 -29 L N 114.500 -29 L HG 1.600 -30 C H 8.350 -30 C HA 5.800 -30 C HB2 2.830 -30 C CA 57.740 -30 C HB3 3.860 -30 C CB 49.720 -30 C N 118.700 -31 Q HE21 7.340 -31 Q HG2 2.080 -31 Q HE22 7.510 -31 Q HG3 2.430 -31 Q CA 53.740 -31 Q H 8.740 -31 Q HA 5.010 -31 Q HB2 1.910 -31 Q HB3 2.340 -31 Q N 123.100 -32 T HG2 0.770 -32 T CA 60.740 -32 T CB 72.720 -32 T H 8.020 -32 T HA 5.460 -32 T HB 4.210 -32 T CG2 22.240 -32 T N 108.800 -33 F HZ 7.170 -33 F H 9.330 -33 F CE1 131.240 -33 F CD2 133.740 -33 F HA 5.040 -33 F CE2 131.240 -33 F HB2 3.130 -33 F HD1 7.250 -33 F HB3 3.250 -33 F CZ 129.240 -33 F HE1 7.310 -33 F HD2 7.250 -33 F N 119.300 -33 F HE2 7.310 -34 V HG1 0.880 -34 V HG2 0.980 -34 V CA 62.240 -34 V CB 32.220 -34 V H 8.330 -34 V HA 4.090 -34 V HB 2.120 -34 V CG1 21.240 -34 V CG2 22.240 -34 V N 118.800 -35 Y H 9.350 -35 Y CD1 133.740 -35 Y CE1 118.240 -35 Y CD2 133.740 -35 Y HA 5.060 -35 Y CE2 120.740 -35 Y HB2 2.680 -35 Y HD1 6.870 -35 Y HB3 2.830 -35 Y HE1 6.960 -35 Y HD2 7.950 -35 Y N 129.800 -35 Y HE2 7.060 -36 G H 8.570 -36 G HA2 4.480 -36 G HA3 3.410 -36 G CA 45.240 -36 G N 114.000 -37 G HA2 4.410 -37 G HA3 3.090 -37 G CA 45.240 -38 C H 7.770 -38 C HA 5.130 -38 C HB2 3.210 -38 C CA 55.240 -38 C HB3 4.120 -38 C N 115.100 -39 R HG2 1.770 -39 R HG3 1.770 -39 R CA 56.240 -39 R H 9.040 -39 R HA 4.110 -39 R HB2 2.460 -39 R HB3 2.460 -39 R HE 7.480 -39 R HD2 3.430 -39 R N 113.400 -39 R HD3 3.430 -40 A H 7.350 -40 A HA 4.260 -40 A HB 1.370 -40 A CA 53.740 -40 A CB 20.220 -40 A N 118.200 -41 K CA 55.240 -41 K H 8.280 -41 K HA 4.620 -41 K HB2 1.830 -41 K HB3 2.420 -41 K N 121.100 -42 R HG2 1.400 -42 R HG3 1.650 -42 R CA 58.740 -42 R CB 29.720 -42 R H 8.290 -42 R HA 3.830 -42 R HB2 0.540 -42 R HE 7.300 -42 R HB3 1.210 -42 R N 115.700 -42 R HD2 2.870 -42 R HD3 3.040 -43 N HD22 8.140 -43 N CA 50.740 -43 N CB 35.220 -43 N H 7.180 -43 N HA 5.220 -43 N HB2 3.450 -43 N HB3 3.560 -43 N N 116.300 -43 N HD21 7.950 -44 N H 6.740 -44 N HA 5.070 -44 N HB2 2.670 -44 N CA 53.740 -44 N HB3 2.950 -44 N N 121.200 -45 F H 9.900 -45 F HA 5.310 -45 F HZ 7.810 -45 F HB2 2.960 -45 F CA 55.740 -45 F HB3 3.580 -45 F CZ 130.240 -45 F N 122.500 -46 K HE3 3.240 -46 K HG2 1.660 -46 K HG3 1.790 -46 K CA 57.740 -46 K H 9.880 -46 K HA 4.560 -46 K HB2 2.170 -46 K HB3 2.280 -46 K N 120.400 -46 K HE2 3.240 -47 S H 7.440 -47 S HA 4.710 -47 S HB2 4.030 -47 S CA 55.740 -47 S HB3 4.290 -47 S CB 67.220 -47 S N 108.700 -48 A H 8.110 -48 A HA 3.320 -48 A HB 1.210 -48 A CA 54.740 -48 A CB 17.720 -48 A N 125.500 -49 E HG2 2.380 -49 E HG3 2.530 -49 E CA 60.240 -49 E H 8.550 -49 E HA 4.040 -49 E HB2 2.020 -49 E HB3 2.190 -49 E N 119.700 -50 D H 7.810 -50 D HA 4.460 -50 D HB2 2.900 -50 D CA 57.240 -50 D HB3 3.060 -50 D N 119.900 -51 C H 6.960 -51 C HA 1.880 -51 C HB2 3.130 -51 C CA 58.740 -51 C HB3 3.350 -51 C N 119.700 -52 M HG2 2.870 -52 M HG3 2.870 -52 M CA 56.740 -52 M H 8.540 -52 M CE 16.240 -52 M HA 4.330 -52 M HB2 2.130 -52 M HB3 2.230 -52 M HE 2.340 -52 M N 121.200 -53 R HG2 1.810 -53 R HG3 1.930 -53 R CA 59.240 -53 R H 8.250 -53 R HA 4.150 -53 R HB2 2.020 -53 R HB3 2.100 -53 R HE 7.470 -53 R HD2 3.380 -53 R N 120.400 -53 R HD3 3.380 -54 T HG2 1.780 -54 T CA 66.240 -54 T CB 69.720 -54 T H 7.370 -54 T HA 4.240 -54 T HB 4.170 -54 T CG2 22.240 -54 T N 113.400 -55 C H 8.210 -55 C HA 4.610 -55 C HB2 2.190 -55 C CA 54.240 -55 C HB3 2.410 -55 C N 114.700 -56 G H 7.920 -56 G HA2 4.010 -56 G HA3 4.010 -56 G CA 46.240 -56 G N 107.700 -57 G H 8.150 -57 G HA2 4.160 -57 G HA3 3.970 -57 G CA 44.740 -57 G N 108.700 -58 A H 7.900 -58 A HA 4.190 -58 A HB 1.480 -58 A CA 54.240 -58 A CB 20.220 -58 A N 129.400 - -S2 -1 0.737115520329 R -2 0.772537783983 P -3 0.840701851123 D -4 0.843840238642 F -5 0.813988645201 C -6 0.793467278583 L -7 0.764115553569 E -8 0.775344454871 P -9 0.806740452182 P -10 0.865698083624 Y -11 0.896732001825 T -12 0.862655232214 G -13 0.817286654131 P -14 0.779842562634 C -15 0.775264799794 K -16 0.778723409675 A -17 0.789381886743 R -18 0.817374628282 I -19 0.862436870365 I -20 0.911964360083 R -21 0.923586650835 Y -22 0.910389850065 F -23 0.86368414071 Y -24 0.831164235299 N -25 0.805560001879 A -26 0.807001345161 K -27 0.831198288651 A -28 0.871655579152 G -29 0.918316589731 L -30 0.936632185333 C -31 0.930310750691 Q -32 0.892438514977 T -33 0.834843763258 F -34 0.788899240826 V -35 0.781665416194 Y -36 0.808699145806 G -37 0.844780148764 G -38 0.858941797614 C -39 0.833604977819 R -40 0.824363267456 A -41 0.83229754273 K -42 0.868566768373 R -43 0.890413361926 N -44 0.890086778042 N -45 0.892808831076 F -46 0.890984234618 K -47 0.900127577476 S -48 0.90285884898 A -49 0.915717622545 E -50 0.918389314514 D -51 0.916535820679 C -52 0.88103159584 M -53 0.87135858645 R -54 0.854709864941 T -55 0.831670734009 C -56 0.749296001779 G -57 0.676828549876 G -58 0.637357260695 A - -pH -5.80 diff --git a/train_model/shifts/R102_bmr6266.tab b/train_model/shifts/R102_bmr6266.tab deleted file mode 100644 index cdf9622..0000000 --- a/train_model/shifts/R102_bmr6266.tab +++ /dev/null @@ -1,422 +0,0 @@ -DATA SEQUENCE PKHEFSVDMTCGGCAEAVSRVLNKLGGVKYDIDLPNKKVCIESEHSMDTLLATLKKTGKTVSYLGLE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -2 P HA 4.260 -2 P HB2 2.270 -2 P HB3 1.600 -2 P HG2 2.010 -2 P HD2 3.520 -2 P HD3 3.400 -3 K N 120.730 -3 K H 8.660 -3 K HA 4.960 -3 K HB2 1.810 -3 K HB3 1.610 -3 K HG2 1.020 -3 K HG3 1.270 -3 K HD2 1.540 -3 K HE2 2.790 -4 H N 122.290 -4 H H 8.880 -4 H HA 4.930 -4 H HB2 3.030 -4 H HB3 2.950 -5 E N 121.080 -5 E H 8.830 -5 E HA 5.230 -5 E HB2 1.830 -5 E HB3 1.740 -5 E HG2 2.160 -5 E HG3 2.020 -6 F N 118.310 -6 F H 9.010 -6 F HA 5.090 -6 F HB2 2.810 -6 F HB3 2.570 -6 F HD1 7.010 -6 F HE1 6.970 -7 S N 116.930 -7 S H 9.280 -7 S HA 5.330 -7 S HB2 3.840 -7 S HB3 3.800 -8 V N 124.360 -8 V H 7.950 -8 V HA 4.730 -8 V HB 1.600 -8 V HG1 0.820 -8 V HG2 0.570 -9 D N 125.050 -9 D H 8.000 -9 D HA 4.510 -9 D HB2 2.880 -9 D HB3 2.450 -10 M N 124.530 -10 M H 7.890 -10 M HA 4.560 -10 M HB2 1.630 -10 M HG2 2.270 -10 M HG3 2.050 -11 T N 114.520 -11 T H 9.250 -11 T HA 4.390 -11 T HB 4.450 -11 T HG2 1.060 -12 C H 7.970 -12 C HA 4.960 -12 C HB2 3.360 -12 C HB3 3.130 -13 G HA2 3.950 -14 G N 114.340 -14 G H 9.200 -14 G HA2 4.060 -14 G HA3 3.830 -15 C N 125.570 -15 C H 8.190 -15 C HA 3.900 -15 C HB2 3.250 -15 C HB3 2.740 -16 A N 120.040 -16 A H 6.850 -16 A HA 4.000 -16 A HB 1.550 -17 E N 118.660 -17 E H 7.930 -17 E HA 3.990 -17 E HB2 2.100 -17 E HB3 2.030 -17 E HG2 2.330 -17 E HG3 2.190 -18 A N 121.420 -18 A H 7.560 -18 A HA 3.990 -18 A HB 1.460 -19 V N 117.450 -19 V H 7.580 -19 V HA 3.180 -19 V HB 2.140 -19 V HG1 0.930 -19 V HG2 0.510 -20 S N 113.840 -20 S H 8.000 -20 S HA 3.680 -20 S HB2 3.920 -20 S HB3 4.040 -21 R N 118.480 -21 R H 8.180 -21 R HA 3.900 -21 R HB2 1.870 -21 R HB3 1.780 -21 R HG2 1.720 -21 R HG3 1.440 -21 R HD2 3.170 -22 V N 111.580 -22 V H 7.550 -22 V HA 3.940 -22 V HB 2.020 -22 V HG1 0.850 -22 V HG2 0.920 -23 L N 121.590 -23 L H 7.590 -23 L HA 3.840 -23 L HB2 1.230 -23 L HB3 0.800 -23 L HG 1.410 -23 L HD1 0.400 -24 N N 117.800 -24 N H 8.700 -24 N HA 4.410 -24 N HB2 2.890 -24 N HB3 2.810 -24 N ND2 113.390 -24 N HD21 7.640 -24 N HD22 7.150 -25 K N 117.620 -25 K H 7.290 -25 K HA 3.970 -25 K HB2 1.800 -25 K HB3 1.740 -25 K HG2 1.400 -25 K HD2 2.220 -25 K HE2 2.850 -26 L N 120.560 -26 L H 7.060 -26 L HA 4.010 -26 L HB2 1.860 -26 L HB3 1.380 -26 L HG 1.660 -26 L HD1 0.310 -26 L HD2 0.390 -27 G N 103.290 -27 G H 7.660 -27 G HA2 4.260 -27 G HA3 3.890 -28 G N 105.540 -28 G H 8.490 -28 G HA2 3.870 -29 V N 109.860 -29 V H 7.800 -29 V HA 4.860 -29 V HB 1.950 -29 V HG1 0.980 -29 V HG2 0.870 -30 K N 122.980 -30 K H 8.190 -30 K HA 4.530 -30 K HB2 1.800 -30 K HB3 1.720 -30 K HG2 1.380 -30 K HG3 1.310 -30 K HD2 1.570 -30 K HE2 2.860 -31 Y N 120.730 -31 Y H 8.440 -31 Y HA 5.870 -31 Y HB2 2.630 -31 Y HE1 6.710 -31 Y HD1 6.510 -32 D N 118.310 -32 D H 8.670 -32 D HA 4.910 -32 D HB2 2.550 -32 D HB3 2.420 -33 I N 124.180 -33 I H 8.950 -33 I HA 4.250 -33 I HB 1.860 -33 I HG2 0.760 -33 I HG12 1.770 -33 I HG13 0.870 -33 I HD1 0.910 -34 D N 129.370 -34 D H 8.970 -34 D HA 4.850 -34 D HB2 2.880 -34 D HB3 2.440 -35 L H 8.800 -35 L HA 4.200 -35 L HB2 1.870 -35 L HB3 1.480 -35 L HG 1.430 -35 L HD1 0.770 -35 L HD2 0.730 -36 P HA 4.170 -36 P HB2 2.260 -36 P HB3 1.660 -36 P HG2 2.070 -36 P HG3 1.890 -36 P HD2 3.710 -36 P HD3 4.170 -37 N N 109.160 -37 N H 7.160 -37 N HA 4.790 -37 N HB2 2.700 -37 N HB3 2.270 -37 N ND2 119.780 -37 N HD21 6.850 -37 N HD22 9.080 -38 K N 119.180 -38 K H 8.270 -38 K HA 3.630 -38 K HB2 2.420 -38 K HB3 1.920 -38 K HG2 1.450 -38 K HE2 2.970 -39 K N 115.900 -39 K H 8.110 -39 K HA 5.540 -39 K HB2 1.680 -39 K HB3 1.500 -39 K HG2 1.370 -39 K HG3 1.190 -39 K HD2 1.450 -40 V N 120.560 -40 V H 9.100 -40 V HA 4.850 -40 V HB 1.800 -40 V HG1 0.860 -40 V HG2 0.810 -41 C N 125.740 -41 C H 8.690 -41 C HA 5.480 -41 C HB2 2.990 -41 C HB3 2.930 -42 I N 125.220 -42 I H 9.530 -42 I HA 4.880 -42 I HB 1.940 -42 I HG2 1.020 -42 I HG12 0.850 -42 I HG13 1.740 -42 I HD1 0.800 -43 E N 129.880 -43 E H 9.520 -43 E HA 5.230 -43 E HB2 2.040 -43 E HB3 1.790 -43 E HG2 2.060 -44 S N 120.730 -44 S H 8.660 -44 S HA 4.780 -44 S HB2 4.300 -44 S HB3 3.870 -45 E N 120.040 -45 E H 8.930 -45 E HA 4.480 -45 E HB2 1.580 -45 E HG2 2.210 -45 E HG3 2.110 -46 H N 119.000 -46 H H 8.320 -46 H HA 4.530 -46 H HB2 2.780 -46 H HD2 6.760 -46 H HE1 7.660 -47 S N 115.380 -47 S H 8.880 -47 S HA 4.260 -47 S HB2 4.050 -47 S HB3 4.240 -48 M N 120.730 -48 M H 8.800 -48 M HA 3.260 -48 M HB2 1.430 -48 M HG2 1.620 -48 M HG3 1.300 -49 D N 115.380 -49 D H 8.260 -49 D HA 4.090 -49 D HB2 2.440 -50 T N 119.000 -50 T H 7.950 -50 T HA 3.790 -50 T HB 4.200 -50 T HG2 0.850 -51 L N 123.840 -51 L H 7.870 -51 L HA 3.400 -51 L HB2 1.920 -51 L HB3 0.750 -51 L HG 1.630 -51 L HD1 0.760 -51 L HD2 0.570 -52 L N 120.190 -52 L H 8.910 -52 L HA 3.440 -52 L HB2 1.810 -52 L HB3 1.660 -52 L HG 1.460 -52 L HD1 0.910 -52 L HD2 0.870 -53 A N 117.800 -53 A H 7.780 -53 A HA 3.790 -53 A HB 1.340 -54 T N 113.470 -54 T H 7.560 -54 T HA 3.550 -54 T HB 3.980 -54 T HG2 0.870 -55 L N 118.830 -55 L H 8.100 -55 L HA 3.700 -55 L HB2 1.630 -55 L HB3 0.930 -55 L HG 1.250 -55 L HD2 0.460 -56 K N 118.660 -56 K H 8.260 -56 K HA 3.870 -56 K HB2 1.870 -56 K HB3 1.710 -56 K HG2 1.610 -56 K HG3 1.350 -56 K HD2 1.550 -57 K N 119.870 -57 K H 7.610 -57 K HA 4.070 -57 K HB2 2.070 -57 K HB3 1.880 -57 K HG2 1.810 -57 K HG3 1.390 -57 K HD2 1.620 -57 K HE2 2.840 -58 T N 106.050 -58 T H 7.480 -58 T HA 4.070 -58 T HB 3.980 -58 T HG2 1.170 -58 T HG1 4.340 -59 G N 107.260 -59 G H 7.820 -59 G HA2 4.130 -59 G HA3 3.700 -60 K N 117.280 -60 K H 7.280 -60 K HA 4.590 -60 K HB2 1.740 -60 K HB3 1.370 -60 K HG2 1.130 -60 K HG3 1.180 -60 K HD2 1.550 -60 K HD3 1.460 -60 K HE2 2.970 -60 K HE3 2.870 -61 T N 117.620 -61 T H 8.780 -61 T HA 4.030 -61 T HB 3.920 -61 T HG2 1.130 -62 V N 127.290 -62 V H 8.450 -62 V HA 5.180 -62 V HB 1.690 -62 V HG1 0.880 -62 V HG2 0.750 -63 S N 118.930 -63 S H 9.000 -63 S HA 4.760 -63 S HB2 3.770 -63 S HB3 3.690 -64 Y N 124.600 -64 Y H 9.290 -64 Y HA 4.470 -64 Y HB2 2.860 -64 Y HE1 6.610 -64 Y HD1 6.360 -65 L N 127.980 -65 L H 8.200 -65 L HA 4.190 -65 L HB2 1.250 -65 L HG 1.350 -65 L HD1 0.650 -65 L HD2 0.670 -66 G N 104.670 -66 G H 5.810 -66 G HA2 3.890 -66 G HA3 3.280 -67 L N 118.660 -67 L H 7.850 -67 L HA 4.640 -67 L HB2 1.510 -67 L HB3 1.450 -67 L HG 1.490 -67 L HD1 0.730 -67 L HD2 0.670 -68 E H 8.390 -68 E HA 4.180 -68 E HB2 1.880 -68 E HB3 1.760 -68 E HG2 2.150 - -S2 -13 0.220080788954 G -27 0.832951256443 G -38 0.951406687561 K -51 0.958404050787 L -56 0.936518968696 K - -pH -6.00 diff --git a/train_model/shifts/R104_bmr1062.tab b/train_model/shifts/R104_bmr1062.tab deleted file mode 100644 index 7fb3180..0000000 --- a/train_model/shifts/R104_bmr1062.tab +++ /dev/null @@ -1,1304 +0,0 @@ -DATA SEQUENCE PVRSLNCTLRDSQQKSLVMSGPYELKALHLQGQDMEQQVVFSMSFVQGEESNDKIPVALGLKEKNLYLSCVLKDDKPTLQLESVDPKNYPKKKMEKRFVFNKIEINNKLEFESAQFPNWYISTSQAENMPVFLGGTKGGQDITDFTMQFVSS - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -2 P CA 61.980 -2 P HA 4.500 -2 P CB 32.720 -2 P CG 26.320 -2 P HB2 2.450 -2 P HB3 2.000 -2 P CD 49.330 -2 P HG2 2.050 -2 P HG2 2.000 -2 P HG3 2.050 -2 P HG3 2.000 -2 P HD2 3.380 -2 P HD3 3.430 -3 V CA 61.490 -3 V HA 4.250 -3 V CB 33.220 -3 V CG1 21.220 -3 V CG2 22.420 -3 V HB 1.930 -3 V HG1 0.830 -3 V HG2 0.830 -4 R CA 56.230 -4 R HA 4.500 -4 R CB 31.250 -4 R CG 27.630 -4 R HB2 1.940 -4 R HB3 2.000 -4 R CD 43.240 -4 R HG2 1.580 -4 R HG3 1.770 -4 R HD2 3.060 -4 R HD3 3.170 -5 S CA 56.880 -5 S HA 5.670 -5 S CB 66.090 -5 S HB2 3.550 -5 S HB3 3.680 -6 L CA 53.930 -6 L HA 4.780 -6 L CB 45.540 -6 L CG 26.640 -6 L HB2 1.810 -6 L HB3 1.820 -6 L CD1 25.820 -6 L CD2 25.820 -6 L HG 1.840 -6 L HD1 0.980 -6 L HD2 1.020 -7 N CA 51.790 -7 N HA 6.250 -7 N CB 39.460 -7 N HB2 2.320 -7 N HB3 2.860 -8 C CA 55.730 -8 C HA 5.760 -8 C CB 32.890 -8 C HB2 2.860 -8 C HB3 2.960 -9 T CA 59.840 -9 T HA 5.060 -9 T CB 72.010 -9 T CG2 21.550 -9 T HB 4.390 -9 T HG2 1.180 -10 L CA 53.600 -10 L HA 5.450 -10 L CB 46.850 -10 L CG 26.970 -10 L HB2 1.070 -10 L HB3 1.530 -10 L CD1 23.360 -10 L CD2 23.690 -10 L HG 1.180 -10 L HD1 0.400 -10 L HD2 0.580 -11 R CA 54.080 -11 R HA 5.310 -11 R CB 34.690 -11 R CG 27.460 -11 R HB2 1.640 -11 R HB3 1.640 -11 R CD 43.900 -11 R HG2 1.670 -11 R HG3 1.670 -11 R HD2 3.000 -11 R HD3 3.080 -12 D CA 53.270 -12 D HA 4.650 -12 D CB 40.940 -12 D HB2 2.280 -12 D HB3 2.690 -13 S CA 60.330 -13 S HA 3.990 -13 S CB 62.150 -13 S HB2 3.950 -13 S HB3 3.650 -14 Q CA 54.910 -14 Q HA 4.550 -14 Q CB 28.450 -14 Q CG 34.040 -14 Q HB2 1.590 -14 Q HB3 2.560 -14 Q HG2 2.360 -14 Q HG3 2.360 -15 Q CA 57.220 -15 Q HA 3.550 -15 Q CB 25.160 -15 Q CG 33.550 -15 Q HB2 2.530 -15 Q HB3 2.620 -15 Q HG2 2.250 -15 Q HG3 2.390 -16 K CA 58.860 -16 K HA 3.660 -16 K CB 30.460 -16 K HB2 0.930 -16 K HB3 2.000 -16 K HG2 1.380 -16 K HG3 1.240 -16 K CE 41.770 -16 K HE2 2.650 -16 K HE3 2.650 -17 S CA 59.010 -17 S HA 4.910 -17 S CB 65.590 -17 S HB2 4.030 -17 S HB3 3.760 -18 L CA 54.420 -18 L HA 5.380 -18 L CB 42.580 -18 L CG 28.780 -18 L HB2 1.400 -18 L HB3 2.150 -18 L CD1 24.500 -18 L CD2 24.500 -18 L HG 1.860 -18 L HD1 0.890 -18 L HD2 0.770 -19 V CA 59.000 -19 V HA 4.680 -19 V CB 36.140 -19 V CG1 20.040 -19 V CG2 22.040 -19 V HB 2.030 -19 V HG1 0.660 -19 V HG2 0.780 -20 M CA 55.400 -20 M HA 4.900 -20 M CB 32.390 -20 M CG 32.390 -20 M HB2 1.700 -20 M HB3 2.190 -20 M HG2 2.300 -20 M HG3 2.500 -21 S CA 56.720 -21 S HA 4.520 -21 S CB 63.130 -21 S HB2 3.600 -21 S HB3 3.520 -22 G CA 44.390 -22 G HA2 4.120 -22 G HA3 3.970 -23 P CA 64.120 -23 P HA 4.020 -23 P CB 31.740 -23 P CG 26.970 -23 P HB2 1.970 -23 P HB3 1.140 -23 P CD 49.000 -23 P HG2 1.770 -23 P HG3 1.860 -23 P HD2 3.440 -23 P HD3 3.590 -24 Y CA 55.900 -24 Y HA 4.780 -24 Y CB 39.300 -24 Y HB2 2.760 -24 Y HB3 3.540 -24 Y CD1 133.680 -24 Y CD2 133.680 -24 Y CE1 117.860 -24 Y HD1 7.090 -24 Y CE2 117.860 -24 Y HD2 7.090 -24 Y HE1 6.780 -24 Y HE2 6.780 -25 E CA 55.730 -25 E HA 4.670 -25 E CB 34.370 -25 E CG 36.990 -25 E HB2 1.940 -25 E HB3 2.040 -25 E HG2 2.300 -25 E HG3 2.240 -26 L CA 53.100 -26 L HA 5.240 -26 L CB 45.540 -26 L CG 26.320 -26 L HB2 1.420 -26 L HB3 1.630 -26 L CD1 25.140 -26 L CD2 25.140 -26 L HG 1.630 -26 L HD1 0.890 -26 L HD2 0.830 -27 K CA 55.070 -27 K HA 5.170 -27 K CB 37.490 -27 K CG 25.400 -27 K HB2 1.490 -27 K HB3 1.890 -27 K CD 29.600 -27 K HG2 1.190 -27 K HG3 1.000 -27 K CE 42.250 -27 K HD2 1.490 -27 K HD3 1.490 -27 K HE2 2.780 -27 K HE3 2.780 -28 A CA 50.490 -28 A HA 6.160 -28 A CB 21.870 -28 A HB 1.310 -29 L CA 55.400 -29 L HA 4.870 -29 L CB 44.400 -29 L CG 27.630 -29 L HB2 1.580 -29 L HB3 1.950 -29 L CD1 26.150 -29 L CD2 26.150 -29 L HG 1.420 -29 L HD1 0.860 -29 L HD2 0.830 -30 H CA 59.350 -30 H HA 4.690 -30 H CB 27.790 -30 H HB2 3.160 -30 H HB3 3.230 -31 L CA 53.600 -31 L HA 4.670 -31 L CB 44.880 -31 L CG 26.320 -31 L HB2 1.250 -31 L HB3 1.680 -31 L CD1 26.320 -31 L CD2 26.320 -31 L HG 1.640 -31 L HD1 0.890 -31 L HD2 0.830 -32 Q CA 54.750 -32 Q HA 4.530 -32 Q CB 30.740 -32 Q CG 33.380 -32 Q HB2 1.980 -32 Q HB3 2.190 -32 Q HG2 2.250 -32 Q HG3 2.310 -33 G CA 46.870 -33 G HA2 3.990 -33 G HA3 3.770 -34 Q CA 57.050 -34 Q HA 4.270 -34 Q CB 28.120 -34 Q CG 33.550 -34 Q HB2 2.100 -34 Q HB3 2.100 -34 Q HG2 2.420 -34 Q HG3 2.420 -35 D CA 55.070 -35 D HA 4.750 -35 D CB 40.940 -35 D HB2 2.790 -35 D HB3 2.890 -36 M CA 57.380 -36 M HA 4.210 -36 M CB 31.900 -36 M CG 31.410 -36 M HB2 2.050 -36 M HB3 2.050 -36 M HG2 2.530 -36 M HG3 2.690 -37 E CA 57.700 -37 E HA 4.220 -37 E CB 29.110 -37 E CG 35.850 -37 E HB2 2.020 -37 E HB3 2.100 -37 E HG2 2.360 -37 E HG3 2.360 -38 Q CA 56.060 -38 Q HA 4.210 -38 Q CB 29.600 -38 Q CG 34.210 -38 Q HB2 1.970 -38 Q HB3 2.230 -38 Q HG2 2.400 -38 Q HG3 2.500 -39 Q CA 56.390 -39 Q HA 4.420 -39 Q CB 29.760 -39 Q CG 34.530 -39 Q HB2 2.030 -39 Q HB3 2.300 -39 Q HG2 2.420 -39 Q HG3 2.560 -40 V CA 62.140 -40 V HA 3.780 -40 V CB 32.540 -40 V CG1 20.040 -40 V CG2 21.340 -40 V HB 1.580 -40 V HG1 0.620 -40 V HG2 0.190 -41 V CA 61.840 -41 V HA 4.240 -41 V CB 32.890 -41 V CG1 21.040 -41 V CG2 22.040 -41 V HB 1.830 -41 V HG1 0.850 -41 V HG2 0.850 -42 F CA 57.220 -42 F HA 5.040 -42 F CB 41.100 -42 F HB2 2.570 -42 F HB3 3.070 -42 F CD1 131.230 -42 F CD2 131.230 -42 F CE1 130.740 -42 F HD1 6.900 -42 F CE2 130.740 -42 F HD2 6.900 -42 F CZ 127.970 -42 F HE1 7.000 -42 F HE2 7.000 -42 F HZ 6.620 -43 S CA 56.390 -43 S HA 5.160 -43 S CB 63.620 -43 S HB2 3.610 -43 S HB3 3.450 -44 M CA 54.090 -44 M HA 5.300 -44 M CB 35.350 -44 M CG 34.860 -44 M HB2 1.560 -44 M HB3 2.230 -44 M HG2 2.230 -44 M HG3 2.230 -45 S CA 56.890 -45 S HA 5.360 -45 S CB 65.260 -45 S HB2 3.710 -45 S HB3 3.580 -46 F CA 58.690 -46 F HA 4.770 -46 F CB 37.980 -46 F HB2 2.980 -46 F HB3 3.370 -46 F CD1 132.040 -46 F CD2 132.040 -46 F CE1 130.410 -46 F HD1 7.230 -46 F CE2 130.410 -46 F HD2 7.230 -46 F CZ 129.280 -46 F HE1 7.130 -46 F HE2 7.130 -46 F HZ 7.230 -47 V CA 60.330 -47 V HA 4.660 -47 V CB 33.240 -47 V CG1 19.410 -47 V CG2 22.040 -47 V HB 2.510 -47 V HG1 0.950 -47 V HG2 0.730 -48 Q CA 55.900 -48 Q HA 4.440 -48 Q CB 29.600 -48 Q CG 33.880 -48 Q HB2 1.970 -48 Q HB3 2.080 -48 Q HG2 2.420 -48 Q HG3 2.420 -49 G CA 45.050 -49 G HA2 4.120 -49 G HA3 3.940 -50 E CA 56.390 -50 E HA 4.350 -50 E CB 29.760 -50 E CG 36.180 -50 E HB2 1.920 -50 E HB3 2.060 -50 E HG2 2.250 -50 E HG3 2.250 -51 E CA 56.060 -51 E HA 4.500 -51 E CB 30.750 -51 E CG 36.180 -51 E HB2 2.010 -51 E HB3 2.110 -51 E HG2 2.340 -51 E HG3 2.270 -52 S CA 57.380 -52 S HA 4.630 -52 S CB 64.280 -52 S HB2 3.970 -52 S HB3 3.880 -53 N CA 54.410 -53 N HA 4.600 -53 N CB 38.310 -53 N HB2 2.830 -53 N HB3 2.900 -54 D CA 54.410 -54 D HA 4.590 -54 D CB 40.610 -54 D HB2 2.770 -54 D HB3 2.770 -55 K CA 55.400 -55 K HA 4.720 -55 K CB 34.530 -55 K CG 24.830 -55 K HB2 1.500 -55 K HB3 1.780 -55 K CD 29.600 -55 K HG2 1.440 -55 K HG3 1.270 -55 K CE 41.770 -55 K HD2 1.580 -55 K HD3 1.580 -55 K HE2 2.920 -55 K HE3 2.920 -56 I CA 57.040 -56 I HA 4.860 -56 I CB 40.450 -56 I CG1 27.300 -56 I CG2 17.110 -56 I HB 2.090 -56 I CD1 12.180 -56 I HG12 1.390 -56 I HG13 1.610 -56 I HG2 1.160 -56 I HD1 0.930 -57 P CA 62.470 -57 P HA 5.370 -57 P CB 31.900 -57 P CG 27.300 -57 P HB2 1.830 -57 P HB3 2.150 -57 P CD 51.630 -57 P HG2 1.860 -57 P HG3 2.240 -57 P HD2 3.960 -57 P HD3 4.050 -58 V CA 58.530 -58 V HA 5.640 -58 V CB 37.160 -58 V CG1 18.430 -58 V CG2 21.740 -58 V HB 2.080 -58 V HG1 0.730 -58 V HG2 0.820 -59 A CA 50.800 -59 A HA 5.420 -59 A CB 23.190 -59 A HB 1.510 -60 L CA 53.600 -60 L HA 4.860 -60 L CB 45.380 -60 L CG 26.640 -60 L HB2 0.860 -60 L HB3 1.500 -60 L CD1 23.350 -60 L CD2 24.340 -60 L HG 1.030 -60 L HD1 0.080 -60 L HD2 0.560 -61 G CA 42.590 -61 G HA2 4.150 -61 G HA3 2.380 -62 L CA 54.260 -62 L HA 4.460 -62 L CB 40.780 -62 L CG 28.780 -62 L HB2 1.360 -62 L HB3 1.420 -62 L CD1 25.390 -62 L CD2 25.390 -62 L HG 1.250 -62 L HD1 0.640 -62 L HD2 0.440 -63 K HA 3.840 -64 E CA 58.360 -64 E HA 3.980 -64 E CB 28.450 -64 E CG 33.880 -64 E HB2 2.090 -64 E HB3 2.240 -64 E HG2 2.240 -64 E HG3 2.240 -65 K CA 54.750 -65 K HA 4.480 -65 K CB 34.860 -65 K CG 24.340 -65 K HB2 1.420 -65 K HB3 1.770 -65 K CD 29.600 -65 K HG2 1.000 -65 K HG3 0.810 -65 K CE 41.930 -65 K HD2 1.360 -65 K HD3 1.420 -65 K HE2 3.000 -65 K HE3 3.000 -66 N CA 53.930 -66 N HA 4.410 -66 N CB 36.830 -66 N HB2 3.010 -66 N HB3 3.140 -67 L CA 53.100 -67 L HA 5.340 -67 L CB 48.010 -67 L CG 22.990 -67 L HB2 1.170 -67 L HB3 1.420 -67 L CD1 26.320 -67 L CD2 26.320 -67 L HG 1.610 -67 L HD1 0.890 -67 L HD2 0.890 -68 Y CA 57.380 -68 Y HA 4.960 -68 Y CB 43.080 -68 Y HB2 2.510 -68 Y HB3 3.080 -68 Y CD1 132.700 -68 Y CD2 132.700 -68 Y CE1 117.040 -68 Y HD1 6.880 -68 Y CE2 117.040 -68 Y HD2 6.880 -68 Y HE1 6.510 -68 Y HE2 6.510 -69 L CA 56.560 -69 L HA 4.840 -69 L CB 45.210 -69 L CG 29.100 -69 L HB2 1.690 -69 L HB3 2.000 -69 L CD1 24.500 -69 L CD2 24.500 -69 L HG 1.690 -69 L HD1 0.670 -69 L HD2 0.670 -70 S CA 55.730 -70 S HA 5.230 -70 S CB 67.240 -70 S HB2 3.660 -70 S HB3 3.280 -71 C CA 56.560 -71 C HA 5.530 -71 C CB 30.260 -71 C HB2 2.460 -71 C HB3 2.860 -72 V CA 58.530 -72 V HA 4.580 -72 V CB 36.140 -72 V CG1 18.300 -72 V CG2 21.220 -72 V HB 1.990 -72 V HG1 0.710 -72 V HG2 0.550 -73 L CA 54.260 -73 L HA 4.170 -73 L CB 42.900 -73 L CG 26.800 -73 L HB2 1.360 -73 L HB3 1.480 -73 L CD1 24.170 -73 L CD2 24.170 -73 L HG 1.350 -73 L HD1 0.590 -73 L HD2 0.430 -74 K CA 55.540 -74 K HA 4.420 -74 K CB 34.040 -74 K CG 25.000 -74 K HB2 1.560 -74 K HB3 1.860 -74 K CD 29.110 -74 K HG2 1.330 -74 K HG3 1.220 -74 K CE 41.440 -74 K HD2 1.670 -74 K HD3 1.670 -74 K HE2 2.940 -74 K HE3 2.940 -75 D CA 55.730 -75 D HA 4.150 -75 D CB 39.290 -75 D HB2 2.660 -75 D HB3 2.810 -76 D CA 55.570 -76 D HA 4.070 -76 D CB 40.120 -76 D HB2 2.790 -76 D HB3 2.860 -77 K CA 53.100 -77 K HA 4.660 -77 K CB 34.530 -77 K CG 23.850 -77 K HB2 1.600 -77 K HB3 1.670 -77 K CD 29.100 -77 K HG2 1.390 -77 K HG3 1.390 -77 K CE 41.770 -77 K HD2 1.780 -77 K HD3 1.780 -77 K HE2 3.170 -77 K HE3 3.170 -78 P CA 63.460 -78 P HA 3.190 -78 P CB 31.580 -78 P CG 26.550 -78 P HB2 0.190 -78 P HB3 0.310 -78 P CD 51.010 -78 P HG2 0.290 -78 P HG3 0.030 -78 P HD2 2.080 -78 P HD3 3.060 -79 T CA 62.140 -79 T HA 4.580 -79 T CB 72.820 -79 T CG2 20.890 -79 T HB 3.930 -79 T HG2 1.200 -80 L CA 53.930 -80 L HA 5.130 -80 L CB 44.400 -80 L CG 26.970 -80 L HB2 1.500 -80 L HB3 2.000 -80 L CD1 24.340 -80 L CD2 26.150 -80 L HG 1.600 -80 L HD1 1.090 -80 L HD2 0.750 -81 Q CA 53.600 -81 Q HA 4.980 -81 Q CB 32.230 -81 Q CG 32.720 -81 Q HB2 2.110 -81 Q HB3 2.110 -81 Q HG2 2.510 -81 Q HG3 2.690 -82 L CA 54.260 -82 L HA 5.010 -82 L CB 42.580 -82 L CG 28.760 -82 L HB2 1.860 -82 L HB3 1.390 -82 L CD1 25.000 -82 L CD2 25.000 -82 L HG 1.610 -82 L HD1 0.750 -82 L HD2 0.750 -83 E CA 54.590 -83 E HA 4.630 -83 E CB 33.380 -83 E CG 37.160 -83 E HB2 1.950 -83 E HB3 2.100 -83 E HG2 2.310 -83 E HG3 2.310 -84 S CA 58.360 -84 S HA 5.150 -84 S CB 63.620 -84 S HB2 3.920 -84 S HB3 3.900 -85 V CA 58.200 -85 V HA 4.590 -85 V CB 35.000 -85 V CG1 18.430 -85 V CG2 20.400 -85 V HB 1.520 -85 V HG1 0.330 -85 V HG2 0.250 -86 D CA 51.130 -86 D HA 4.900 -86 D CB 42.090 -86 D HB2 2.690 -86 D HB3 2.960 -87 P CA 64.120 -87 P HA 4.520 -87 P CB 32.230 -87 P CG 27.230 -87 P HB2 2.080 -87 P HB3 2.360 -87 P CD 51.300 -87 P HG2 1.990 -87 P HG3 2.050 -87 P HD2 4.050 -87 P HD3 4.180 -88 K CA 57.700 -88 K HA 4.240 -88 K CB 32.060 -88 K CG 24.830 -88 K HB2 1.720 -88 K HB3 1.830 -88 K CD 28.950 -88 K HG2 1.470 -88 K HG3 1.470 -88 K CE 41.600 -88 K HD2 1.720 -88 K HD3 1.720 -88 K HE2 3.030 -88 K HE3 3.030 -89 N CA 52.940 -89 N HA 4.750 -89 N CB 41.270 -89 N HB2 2.640 -89 N HB3 2.590 -90 Y CA 56.230 -90 Y HA 4.190 -90 Y CB 41.430 -90 Y HB2 2.300 -90 Y HB3 2.500 -90 Y CD1 132.700 -90 Y CD2 132.700 -90 Y CE1 118.020 -90 Y HD1 6.740 -90 Y CE2 118.020 -90 Y HD2 6.740 -90 Y HE1 6.630 -90 Y HE2 6.630 -91 P CA 62.800 -91 P HA 4.250 -91 P CB 34.210 -91 P CG 24.750 -91 P HB2 1.920 -91 P HB3 2.320 -91 P CD 49.810 -91 P HG2 1.670 -91 P HG3 1.940 -91 P HD2 2.440 -91 P HD3 3.670 -92 K CA 55.570 -92 K HA 4.420 -92 K HB2 1.640 -92 K HB3 1.640 -92 K HE2 2.970 -92 K HE3 2.970 -93 K CA 59.340 -93 K HA 4.000 -93 K CB 32.720 -93 K CG 25.160 -93 K HB2 1.750 -93 K HB3 1.750 -93 K CD 29.100 -93 K HG2 1.530 -93 K HG3 1.470 -93 K CE 41.600 -93 K HD2 1.750 -93 K HD3 1.750 -93 K HE2 3.000 -93 K HE3 3.000 -94 K CA 54.260 -94 K HA 4.610 -94 K CB 34.530 -94 K CG 25.000 -94 K HB2 1.560 -94 K HB3 1.780 -94 K CD 29.270 -94 K HG2 1.330 -94 K HG3 1.250 -94 K CE 42.250 -94 K HD2 1.670 -94 K HD3 1.670 -94 K HE2 2.960 -94 K HE3 2.960 -95 M CA 53.930 -95 M HA 4.230 -95 M CB 34.210 -95 M CG 33.220 -95 M HB2 1.760 -95 M HB3 2.000 -95 M HG2 2.500 -95 M HG3 2.750 -96 E CA 59.190 -96 E HA 4.090 -96 E CB 28.620 -96 E CG 37.490 -96 E HB2 2.080 -96 E HB3 2.230 -96 E HG2 2.730 -96 E HG3 2.440 -97 K CA 59.670 -97 K HA 3.750 -97 K CB 32.390 -97 K CG 25.150 -97 K HB2 1.650 -97 K HB3 1.750 -97 K CD 28.780 -97 K HG2 1.530 -97 K HG3 1.530 -97 K CE 41.600 -97 K HD2 1.260 -97 K HD3 1.330 -97 K HE2 2.830 -97 K HE3 2.830 -98 R CA 58.690 -98 R HA 3.890 -98 R CB 32.890 -98 R CG 29.600 -98 R HB2 1.330 -98 R HB3 1.420 -98 R CD 41.770 -98 R HG2 1.530 -98 R HG3 1.580 -98 R HD2 2.920 -98 R HD3 2.970 -99 F CA 57.700 -99 F HA 5.160 -99 F CB 41.270 -99 F HB2 2.870 -99 F HB3 3.690 -99 F CD1 131.560 -99 F CD2 131.560 -99 F CE1 131.070 -99 F HD1 7.510 -99 F CE2 131.070 -99 F HD2 7.510 -99 F CZ 129.760 -99 F HE1 7.040 -99 F HE2 7.040 -99 F HZ 6.890 -100 V CA 63.440 -100 V HA 4.360 -100 V CB 32.230 -100 V CG1 21.390 -100 V CG2 23.030 -100 V HB 1.920 -100 V HG1 0.900 -100 V HG2 0.820 -101 F CA 55.900 -101 F HA 5.150 -101 F CB 42.420 -101 F HB2 2.670 -101 F HB3 2.700 -101 F CD1 131.390 -101 F CD2 131.390 -101 F CE1 130.910 -101 F HD1 6.980 -101 F CE2 130.910 -101 F HD2 6.980 -101 F CZ 129.280 -101 F HE1 7.060 -101 F HE2 7.060 -101 F HZ 6.810 -102 N CA 52.450 -102 N HA 5.010 -102 N CB 39.460 -102 N HB2 2.920 -102 N HB3 2.290 -103 K CA 56.060 -103 K HA 4.640 -104 I CA 60.500 -104 I HA 4.450 -104 I CB 41.430 -104 I CG1 27.790 -104 I CG2 17.440 -104 I HB 1.740 -104 I CD1 12.180 -104 I HG12 1.000 -104 I HG13 1.610 -104 I HG2 0.900 -104 I HD1 1.070 -105 E CA 54.750 -105 E HA 5.140 -105 E CB 31.080 -105 E CG 36.010 -105 E HB2 1.730 -105 E HB3 1.940 -105 E HG2 2.140 -105 E HG3 2.050 -106 I CA 59.180 -106 I HA 4.330 -106 I CB 40.450 -106 I CG1 27.630 -106 I CG2 16.130 -106 I HB 1.680 -106 I CD1 13.500 -106 I HG12 1.030 -106 I HG13 1.360 -106 I HG2 0.800 -106 I HD1 0.780 -107 N CA 54.410 -107 N HA 4.270 -107 N CB 36.990 -107 N HB2 2.990 -107 N HB3 2.720 -108 N CA 54.750 -108 N HA 4.380 -108 N CB 37.650 -108 N HB2 3.020 -108 N HB3 3.020 -109 K CA 54.690 -109 K HA 4.810 -109 K CB 35.250 -109 K CG 25.000 -109 K HB2 1.860 -109 K HB3 1.940 -109 K CD 28.780 -109 K HG2 1.390 -109 K HG3 1.470 -109 K CE 41.770 -109 K HD2 1.470 -109 K HD3 1.640 -109 K HE2 2.970 -109 K HE3 2.970 -110 L CA 53.600 -110 L HA 5.420 -110 L CB 45.710 -110 L CG 27.300 -110 L HB2 1.360 -110 L HB3 0.940 -110 L CD1 24.670 -110 L CD2 26.480 -110 L HG 1.540 -110 L HD1 0.770 -110 L HD2 0.730 -111 E CA 53.600 -111 E HA 5.000 -111 E CB 32.060 -111 E CG 32.890 -111 E HB2 1.990 -111 E HB3 1.990 -111 E HG2 2.220 -111 E HG3 2.110 -112 F CA 56.230 -112 F HA 5.230 -112 F CB 41.770 -112 F HB2 2.360 -112 F HB3 2.540 -112 F CD1 131.070 -112 F CD2 131.070 -112 F CE1 131.070 -112 F HD1 6.620 -112 F CE2 131.070 -112 F HD2 6.620 -112 F CZ 129.760 -112 F HE1 6.650 -112 F HE2 6.650 -112 F HZ 6.630 -113 E CA 54.410 -113 E HA 4.470 -113 E CB 29.270 -113 E CG 34.530 -113 E HB2 1.420 -113 E HB3 1.420 -113 E HG2 2.660 -113 E HG3 2.560 -114 S CA 59.190 -114 S HA 3.900 -114 S CB 63.130 -114 S HB2 4.370 -114 S HB3 4.100 -115 A CA 53.600 -115 A HA 4.050 -115 A CB 18.260 -115 A HB 1.170 -116 Q CA 56.560 -116 Q HA 3.610 -116 Q CB 29.270 -116 Q CG 32.890 -116 Q HB2 0.980 -116 Q HB3 1.420 -116 Q HG2 0.720 -116 Q HG3 1.310 -117 F CA 53.430 -117 F HA 4.860 -117 F CB 38.810 -117 F HB2 2.580 -117 F HB3 2.640 -117 F CD1 132.700 -117 F CD2 132.700 -117 F CE1 130.410 -117 F HD1 6.910 -117 F CE2 130.410 -117 F HD2 6.910 -117 F CZ 128.950 -117 F HE1 6.810 -117 F HE2 6.810 -117 F HZ 6.910 -118 P CA 63.460 -118 P HA 4.400 -118 P CB 32.230 -118 P CG 27.630 -118 P HB2 1.780 -118 P HB3 2.290 -118 P CD 49.980 -118 P HG2 1.870 -118 P HG3 2.000 -118 P HD2 3.310 -118 P HD3 3.540 -119 N CA 55.400 -119 N HA 4.040 -119 N CB 37.980 -119 N HB2 3.370 -119 N HB3 3.030 -120 W CA 57.050 -120 W HA 4.980 -120 W CB 29.270 -120 W HB2 2.920 -120 W HB3 3.670 -120 W HD1 7.300 -120 W CE3 119.490 -120 W CZ2 114.270 -120 W CZ3 121.780 -120 W HE3 7.100 -120 W CH2 124.380 -120 W HZ2 7.450 -120 W HZ3 7.210 -120 W HH2 7.210 -121 Y CA 56.560 -121 Y HA 5.640 -121 Y CB 41.930 -121 Y HB2 2.410 -121 Y HB3 3.500 -121 Y CD1 133.190 -121 Y CD2 133.190 -121 Y CE1 117.860 -121 Y HD1 7.010 -121 Y CE2 117.860 -121 Y HD2 7.010 -121 Y HE1 6.630 -121 Y HE2 6.630 -122 I CA 66.140 -122 I HA 3.840 -122 I CB 36.830 -122 I CG1 28.620 -122 I CG2 16.130 -122 I HB 1.620 -122 I CD1 11.360 -122 I HG12 1.500 -122 I HG13 0.500 -122 I HG2 0.410 -122 I HD1 -0.490 -123 S CA 57.540 -123 S HA 5.820 -123 S CB 67.410 -123 S HB2 3.000 -123 S HB3 2.060 -124 T CA 58.530 -124 T HA 4.830 -124 T CB 70.850 -124 T CG2 21.550 -124 T HB 4.390 -124 T HG2 1.160 -125 S CA 56.720 -125 S HA 4.970 -125 S CB 64.280 -125 S HB2 3.980 -125 S HB3 3.930 -126 Q CA 58.200 -126 Q HA 3.980 -126 Q CB 28.780 -126 Q CG 33.880 -126 Q HB2 2.010 -126 Q HB3 2.240 -126 Q HG2 2.380 -126 Q HG3 2.630 -127 A CA 51.460 -127 A HA 4.380 -127 A CB 19.740 -127 A HB 1.440 -128 E CA 54.060 -128 E HA 4.040 -128 E CB 31.250 -128 E CG 34.860 -128 E HB2 1.960 -128 E HB3 2.270 -128 E HG2 2.500 -128 E HG3 2.560 -129 N CA 54.410 -129 N HA 4.180 -129 N CB 37.980 -129 N HB2 3.310 -129 N HB3 2.550 -130 M CA 52.120 -130 M HA 5.230 -130 M CB 31.900 -130 M CG 32.560 -130 M HB2 2.150 -130 M HB3 2.360 -130 M HG2 2.360 -130 M HG3 2.720 -131 P CA 62.800 -131 P HA 5.200 -131 P CB 32.890 -131 P CG 28.290 -131 P HB2 1.950 -131 P HB3 2.530 -131 P CD 50.970 -131 P HG2 2.000 -131 P HG3 2.170 -131 P HD2 3.780 -131 P HD3 4.020 -132 V CA 62.800 -132 V HA 4.420 -132 V CB 32.230 -132 V CG1 21.060 -132 V CG2 23.360 -132 V HB 1.750 -132 V HG1 0.860 -132 V HG2 0.860 -133 F CA 55.400 -133 F HA 5.270 -133 F CB 42.090 -133 F HB2 2.970 -133 F HB3 3.300 -133 F CD1 133.680 -133 F CD2 133.680 -133 F CE1 130.740 -133 F HD1 7.310 -133 F CE2 130.740 -133 F HD2 7.310 -133 F CZ 129.760 -133 F HE1 7.230 -133 F HE2 7.230 -133 F HZ 7.130 -134 L CA 53.600 -134 L HA 5.240 -134 L CB 43.900 -134 L CG 28.120 -134 L HB2 1.890 -134 L HB3 1.670 -134 L CD1 24.670 -134 L CD2 24.830 -134 L HG 1.970 -134 L HD1 1.000 -134 L HD2 0.890 -135 G CA 45.220 -135 G HA2 4.920 -135 G HA3 4.020 -136 G CA 44.560 -136 G HA2 3.840 -136 G HA3 2.930 -137 T CA 60.170 -137 T HA 4.310 -137 T CB 70.690 -137 T CG2 21.060 -137 T HB 3.990 -137 T HG2 0.960 -138 K CA 56.060 -138 K HA 4.320 -138 K CB 32.890 -138 K CG 24.500 -138 K HB2 1.630 -138 K HB3 1.630 -138 K CD 28.780 -138 K HG2 1.190 -138 K HG3 1.240 -138 K CE 41.600 -138 K HD2 1.390 -138 K HD3 1.470 -138 K HE2 2.810 -138 K HE3 2.810 -139 G CA 45.540 -139 G HA2 4.020 -139 G HA3 3.830 -140 G CA 44.890 -140 G HA2 4.200 -140 G HA3 3.780 -141 Q CA 56.390 -141 Q HA 4.290 -141 Q CB 29.430 -141 Q CG 33.550 -141 Q HB2 2.000 -141 Q HB3 2.200 -141 Q HG2 2.390 -141 Q HG3 2.390 -142 D CA 54.090 -142 D HA 4.930 -142 D CB 41.600 -142 D HB2 2.570 -142 D HB3 2.820 -143 I CA 61.820 -143 I HA 4.000 -143 I CB 36.510 -143 I CG1 27.620 -143 I CG2 19.410 -143 I HB 2.530 -143 I CD1 13.820 -143 I HG12 2.420 -143 I HG13 1.390 -143 I HG2 0.780 -143 I HD1 0.530 -144 T CA 60.500 -144 T HA 4.990 -144 T CB 71.350 -144 T CG2 21.870 -144 T HB 4.390 -144 T HG2 0.960 -145 D CA 52.770 -145 D HA 5.580 -145 D CB 43.240 -145 D HB2 2.420 -145 D HB3 2.540 -146 F CA 56.230 -146 F HA 5.220 -146 F CB 44.230 -146 F HB2 2.630 -146 F HB3 3.090 -146 F CD1 131.390 -146 F CD2 131.390 -146 F CE1 130.910 -146 F HD1 7.010 -146 F CE2 130.910 -146 F HD2 7.010 -146 F CZ 129.280 -146 F HE1 7.110 -146 F HE2 7.110 -146 F HZ 6.810 -147 T CA 61.320 -147 T HA 4.740 -147 T CB 70.190 -147 T CG2 21.060 -147 T HB 4.190 -147 T HG2 1.220 -148 M CA 53.760 -148 M HA 5.390 -148 M CB 37.320 -148 M CG 31.740 -148 M HB2 1.780 -148 M HB3 1.780 -148 M HG2 2.000 -148 M HG3 2.210 -149 Q CA 54.090 -149 Q HA 4.630 -149 Q CB 30.090 -149 Q CG 34.210 -149 Q HB2 1.990 -149 Q HB3 2.070 -149 Q HG2 2.250 -149 Q HG3 2.310 -150 F CA 58.360 -150 F HA 4.770 -150 F CB 39.300 -150 F HB2 3.030 -150 F HB3 3.260 -150 F CD1 131.390 -150 F CD2 131.390 -150 F CE1 131.390 -150 F HD1 7.330 -150 F CE2 131.390 -150 F HD2 7.330 -150 F CZ 129.600 -150 F HE1 7.390 -150 F HE2 7.390 -150 F HZ 7.390 -151 V CA 61.440 -151 V HA 4.360 -151 V CB 33.540 -151 V CG1 21.200 -151 V CG2 22.700 -151 V HB 1.840 -151 V HG1 0.950 -151 V HG2 0.900 -152 S CA 58.360 -152 S HA 4.480 -152 S CB 63.950 -152 S HB2 3.940 -152 S HB3 3.940 -153 S CA 59.680 -153 S HA 4.310 -153 S CB 64.940 -153 S HB2 3.890 -153 S HB3 3.890 - -S2 -14 0.757176830519 Q -38 0.393283909323 Q -40 0.549054107483 V -50 0.249612896912 E -75 0.916606588919 D -92 0.736349872772 K -93 0.817483057423 K -107 0.833282195094 N -135 0.750738372542 G -139 0.295285959455 G -152 0.290473638775 S - -pH -5.40 diff --git a/train_model/shifts/R105_bmr5241.tab b/train_model/shifts/R105_bmr5241.tab deleted file mode 100644 index 8d32de9..0000000 --- a/train_model/shifts/R105_bmr5241.tab +++ /dev/null @@ -1,846 +0,0 @@ -DATA SEQUENCE ATMTLTDANFQQAIQGDGPVLVDFWAAWCGPCRMMAPVLEEFAEAHADKVTVAKLNVDENPETTSQFGIMSIPTLILFKGGEPVKQLIGYQPKEQLEAQLADVLQ - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 A HA 4.180 -1 A HB 1.520 -2 T H 8.760 -2 T HA 4.620 -2 T HB 3.830 -2 T HG2 0.920 -2 T N 120.120 -3 M H 8.670 -3 M HA 4.540 -3 M HB2 1.890 -3 M HB3 1.890 -3 M HG2 2.400 -3 M HG3 2.280 -3 M HE 2.090 -3 M N 122.420 -4 T H 8.900 -4 T HA 4.620 -4 T HB 3.830 -4 T HG2 0.920 -4 T N 122.020 -5 L H 8.990 -5 L HA 5.130 -5 L HB2 1.620 -5 L HB3 1.450 -5 L HG 1.400 -5 L HD1 0.590 -5 L HD2 0.320 -5 L N 127.520 -6 T H 8.940 -6 T HA 4.630 -6 T HB 4.450 -6 T HG2 1.110 -6 T N 110.020 -7 D H 8.740 -7 D HA 4.310 -7 D HB2 2.720 -7 D HB3 2.530 -7 D N 119.320 -8 A H 7.980 -8 A HA 4.260 -8 A HB 1.320 -8 A N 119.220 -9 N H 7.570 -9 N HA 4.980 -9 N HB2 3.220 -9 N HB3 2.500 -9 N HD21 7.280 -9 N HD22 6.260 -9 N N 114.720 -9 N ND2 107.400 -10 F H 8.100 -10 F HA 3.680 -10 F HB2 3.300 -10 F HB3 2.930 -10 F HD1 6.860 -10 F HD2 6.860 -10 F HE1 6.760 -10 F HE2 6.760 -10 F HZ 6.590 -10 F N 122.320 -11 Q H 8.540 -11 Q HA 3.630 -11 Q HB2 2.000 -11 Q HB3 2.000 -11 Q HG2 2.490 -11 Q HG3 2.490 -11 Q HE21 7.720 -11 Q HE22 6.970 -11 Q N 114.320 -11 Q NE2 113.600 -12 Q H 7.900 -12 Q HA 3.860 -12 Q HB2 1.940 -12 Q HB3 1.940 -12 Q HG2 2.340 -12 Q HG3 2.340 -12 Q HE21 7.510 -12 Q HE22 6.770 -12 Q N 115.720 -12 Q NE2 113.600 -13 A H 7.450 -13 A HA 3.900 -13 A HB 1.100 -13 A N 120.220 -14 I H 6.920 -14 I HA 3.900 -14 I HB 1.320 -14 I HG12 0.770 -14 I HG13 0.770 -14 I HG2 -0.480 -14 I HD1 0.240 -14 I N 107.620 -15 Q H 6.980 -15 Q HA 4.080 -15 Q HB2 2.120 -15 Q HB3 1.880 -15 Q HG2 2.420 -15 Q HG3 2.420 -15 Q HE21 7.430 -15 Q HE22 6.840 -15 Q N 118.620 -15 Q NE2 113.600 -16 G H 7.700 -16 G HA2 4.030 -16 G HA3 3.870 -16 G N 107.420 -17 D H 8.290 -17 D HA 4.420 -17 D HB2 2.640 -17 D HB3 2.520 -17 D N 117.220 -18 G H 8.100 -18 G HA2 4.370 -18 G HA3 3.640 -18 G N 108.220 -19 P HA 5.130 -19 P HB2 2.160 -19 P HB3 1.940 -19 P HG2 2.430 -19 P HG3 2.010 -19 P HD2 4.110 -19 P HD3 4.070 -20 V H 8.880 -20 V HA 4.850 -20 V HB 1.740 -20 V HG1 0.790 -20 V HG2 0.480 -20 V N 124.320 -21 L H 9.320 -21 L HA 5.020 -21 L HB2 1.970 -21 L HB3 1.970 -21 L HG 0.720 -21 L HD1 0.300 -21 L HD2 0.540 -21 L N 130.820 -22 V H 9.410 -22 V HA 4.410 -22 V HB 2.140 -22 V HG1 0.720 -22 V HG2 0.140 -22 V N 126.420 -23 D H 8.880 -23 D HA 4.860 -23 D HB2 2.850 -23 D HB3 2.180 -23 D N 124.920 -24 F H 9.350 -24 F HA 5.380 -24 F HB2 3.340 -24 F HB3 2.610 -24 F HD1 7.290 -24 F HD2 7.290 -24 F HE1 6.880 -24 F HE2 6.880 -24 F HZ 6.760 -24 F N 128.820 -25 W H 8.370 -25 W HA 5.020 -25 W HB2 2.980 -25 W HB3 2.860 -25 W HD1 7.240 -25 W HE1 10.700 -25 W HE3 7.000 -25 W HZ2 7.570 -25 W HZ3 6.810 -25 W HH2 7.210 -25 W N 120.220 -25 W NE1 132.500 -26 A H 6.480 -26 A HA 3.260 -26 A HB 0.300 -26 A N 115.920 -27 A H 9.100 -27 A HA 4.130 -27 A HB 1.430 -27 A N 123.320 -28 W H 6.680 -28 W HA 4.470 -28 W HB2 3.620 -28 W HB3 3.100 -28 W HD1 7.330 -28 W HE1 11.600 -28 W HE3 7.320 -28 W HZ2 7.350 -28 W HZ3 7.140 -28 W HH2 7.060 -28 W N 111.620 -28 W NE1 138.300 -29 C H 6.650 -29 C HA 4.660 -29 C HB2 2.980 -29 C HB3 2.770 -29 C N 120.920 -30 G H 9.630 -30 G HA2 4.220 -30 G HA3 3.930 -30 G N 121.820 -31 P HA 4.350 -31 P HB2 2.480 -31 P HB3 1.710 -31 P HG2 2.290 -31 P HG3 2.180 -31 P HD2 3.480 -31 P HD3 3.480 -32 C H 8.200 -32 C HA 4.420 -32 C HB2 4.250 -32 C HB3 3.900 -32 C N 110.920 -33 R H 8.070 -33 R HA 4.090 -33 R HB2 2.120 -33 R HB3 1.930 -33 R HG2 1.610 -33 R HG3 1.610 -33 R HD2 3.450 -33 R HD3 3.280 -33 R N 121.720 -34 M H 7.280 -34 M HA 4.190 -34 M HB2 1.970 -34 M HB3 1.970 -34 M HG2 2.520 -34 M HG3 2.460 -34 M HE 1.770 -34 M N 117.220 -35 M H 7.650 -35 M HA 4.500 -35 M HB2 2.140 -35 M HB3 2.010 -35 M HG2 2.630 -35 M HG3 2.460 -35 M HE 1.980 -35 M N 115.420 -36 A H 7.380 -36 A HA 3.940 -36 A HB 1.290 -36 A N 122.520 -37 P HA 4.560 -37 P HB2 2.230 -37 P HB3 2.190 -37 P HG2 2.040 -37 P HG3 1.940 -37 P HD2 3.550 -37 P HD3 3.550 -38 V H 6.520 -38 V HA 3.730 -38 V HB 2.260 -38 V HG1 1.160 -38 V HG2 0.850 -38 V N 119.520 -39 L H 8.150 -39 L HA 3.850 -39 L HB2 1.660 -39 L HB3 1.340 -39 L HG 1.530 -39 L HD1 0.640 -39 L HD2 0.570 -39 L N 119.520 -40 E H 7.780 -40 E HA 3.880 -40 E HB2 2.000 -40 E HB3 1.620 -40 E HG2 2.240 -40 E HG3 2.240 -40 E N 117.220 -41 E H 7.760 -41 E HA 4.000 -41 E HB2 2.060 -41 E HB3 2.060 -41 E HG2 2.400 -41 E HG3 2.400 -41 E N 119.220 -42 F H 8.490 -42 F HA 4.060 -42 F HB2 3.130 -42 F HB3 3.000 -42 F HD1 7.020 -42 F HD2 7.020 -42 F HE1 6.760 -42 F HE2 6.760 -42 F HZ 6.670 -42 F N 121.120 -43 A H 8.700 -43 A HA 3.820 -43 A HB 1.430 -43 A N 120.120 -44 E H 7.500 -44 E HA 4.060 -44 E HB2 2.010 -44 E HB3 2.010 -44 E HG2 2.310 -44 E HG3 2.190 -44 E N 115.920 -45 A H 7.700 -45 A HA 3.970 -45 A HB 0.900 -45 A N 119.520 -46 H H 7.240 -46 H HA 4.950 -46 H HB2 3.000 -46 H HB3 2.050 -46 H HD2 5.700 -46 H HE1 8.410 -46 H N 111.720 -47 A H 7.080 -47 A HA 4.330 -47 A HB 1.470 -47 A N 123.620 -48 D H 8.800 -48 D HA 4.320 -48 D HB2 2.660 -48 D HB3 2.660 -48 D N 113.220 -49 K H 7.770 -49 K HA 4.530 -49 K HB2 1.980 -49 K HB3 1.610 -49 K HG2 1.330 -49 K HG3 1.330 -49 K HD2 1.600 -49 K HD3 1.600 -49 K HE2 2.880 -49 K HE3 2.880 -49 K N 117.520 -50 V H 7.800 -50 V HA 4.490 -50 V HB 1.920 -50 V HG1 0.830 -50 V HG2 0.760 -50 V N 115.020 -51 T H 7.680 -51 T HA 4.440 -51 T HB 3.920 -51 T HG2 1.160 -51 T N 122.420 -52 V H 9.270 -52 V HA 4.850 -52 V HB 1.970 -52 V HG1 0.970 -52 V HG2 0.860 -52 V N 128.220 -53 A H 9.400 -53 A HA 5.360 -53 A HB 1.050 -53 A N 129.420 -54 K H 8.580 -54 K HA 5.090 -54 K HB2 1.740 -54 K HB3 1.740 -54 K HG2 1.320 -54 K HG3 1.200 -54 K HD2 1.140 -54 K HD3 1.140 -54 K HE2 2.190 -54 K HE3 2.190 -54 K N 117.220 -55 L H 8.880 -55 L HA 4.610 -55 L HB2 1.720 -55 L HB3 1.110 -55 L HG 1.420 -55 L HD1 0.820 -55 L HD2 0.640 -55 L N 123.620 -56 N H 8.980 -56 N HA 3.900 -56 N HB2 2.530 -56 N HB3 2.210 -56 N HD21 7.010 -56 N HD22 7.010 -56 N N 125.620 -56 N ND2 112.800 -57 V H 8.710 -57 V HA 3.810 -57 V HB 2.270 -57 V HG1 1.110 -57 V HG2 0.750 -57 V N 122.820 -58 D H 7.440 -58 D HA 4.380 -58 D HB2 2.800 -58 D HB3 2.680 -58 D N 120.320 -59 E H 7.180 -59 E HA 4.140 -59 E HB2 2.160 -59 E HB3 1.590 -59 E HG2 2.030 -59 E HG3 2.030 -59 E N 115.220 -60 N H 6.860 -60 N HA 5.370 -60 N HB2 2.800 -60 N HB3 2.550 -60 N HD21 8.320 -60 N HD22 7.330 -60 N N 115.420 -60 N ND2 123.100 -61 P HA 4.640 -61 P HB2 1.980 -61 P HB3 1.880 -61 P HG2 2.340 -61 P HG3 2.290 -61 P HD2 3.850 -61 P HD3 3.300 -62 E H 9.440 -62 E HA 4.050 -62 E HB2 2.010 -62 E HB3 1.810 -62 E HG2 2.310 -62 E HG3 2.260 -62 E N 121.720 -63 T H 9.660 -63 T HA 3.630 -63 T HB 4.030 -63 T HG2 0.300 -63 T N 120.520 -64 T H 7.070 -64 T HA 3.510 -64 T HB 4.050 -64 T HG2 1.080 -64 T N 115.920 -65 S H 7.620 -65 S HA 4.230 -65 S HB2 3.900 -65 S HB3 3.900 -65 S N 113.720 -66 Q H 8.130 -66 Q HA 3.730 -66 Q HB2 1.660 -66 Q HB3 1.660 -66 Q HG2 1.990 -66 Q HG3 1.990 -66 Q HE21 7.150 -66 Q HE22 6.820 -66 Q N 123.120 -66 Q NE2 113.000 -67 F H 7.170 -67 F HA 4.380 -67 F HB2 3.210 -67 F HB3 1.660 -67 F HD1 7.460 -67 F HD2 7.460 -67 F HE1 7.380 -67 F HE2 7.380 -67 F HZ 7.600 -67 F N 112.020 -68 G H 7.590 -68 G HA2 3.780 -68 G HA3 3.610 -68 G N 109.120 -69 I H 7.350 -69 I HA 3.700 -69 I HB 1.860 -69 I HG12 1.160 -69 I HG13 1.160 -69 I HG2 0.590 -69 I HD1 -0.180 -69 I N 117.220 -70 M H 8.510 -70 M HA 4.570 -70 M HB2 2.070 -70 M HB3 1.940 -70 M HG2 2.590 -70 M HG3 2.460 -70 M N 127.120 -71 S H 7.780 -71 S HA 4.670 -71 S HB2 3.650 -71 S HB3 3.650 -71 S N 114.820 -72 I H 8.350 -72 I HA 4.660 -72 I HB 1.800 -72 I HG12 1.410 -72 I HG13 1.070 -72 I HG2 0.680 -72 I HD1 0.230 -72 I N 116.620 -73 P HA 5.040 -73 P HB2 2.710 -73 P HB3 1.900 -73 P HG2 1.660 -73 P HG3 1.500 -73 P HD2 3.880 -73 P HD3 3.730 -74 T H 8.040 -74 T HA 4.940 -74 T HB 3.840 -74 T HG2 1.010 -74 T N 119.320 -75 L H 9.400 -75 L HA 5.930 -75 L HB2 1.630 -75 L HB3 1.210 -75 L HG 1.760 -75 L HD1 1.180 -75 L HD2 0.690 -75 L N 126.920 -76 I H 8.940 -76 I HA 4.760 -76 I HB 1.570 -76 I HG12 1.500 -76 I HG13 1.500 -76 I HG2 0.040 -76 I HD1 0.490 -76 I N 119.920 -77 L H 8.570 -77 L HA 5.000 -77 L HB2 1.770 -77 L HB3 0.930 -77 L HG 1.330 -77 L HD1 0.780 -77 L HD2 0.780 -77 L N 128.220 -78 F H 9.830 -78 F HA 5.210 -78 F HB2 2.900 -78 F HB3 2.700 -78 F HD1 6.840 -78 F HD2 6.840 -78 F HE1 7.130 -78 F HE2 7.130 -78 F HZ 6.250 -78 F N 127.520 -79 K H 8.630 -79 K HA 4.470 -79 K HB2 1.730 -79 K HB3 1.510 -79 K HG2 1.310 -79 K HG3 1.310 -79 K HD2 1.600 -79 K HD3 1.600 -79 K HE2 3.000 -79 K HE3 3.000 -79 K N 118.520 -80 G H 9.090 -80 G HA2 3.940 -80 G HA3 3.850 -80 G N 118.320 -81 G H 8.700 -81 G HA2 4.220 -81 G HA3 3.480 -81 G N 104.420 -82 E H 7.600 -82 E HA 5.180 -82 E HB2 2.060 -82 E HB3 1.870 -82 E HG2 2.220 -82 E HG3 2.220 -82 E N 117.920 -83 P HA 3.900 -83 P HB2 2.410 -83 P HB3 2.080 -83 P HG2 1.470 -83 P HG3 1.470 -83 P HD2 4.070 -83 P HD3 3.980 -84 V H 9.150 -84 V HA 4.280 -84 V HB 2.050 -84 V HG1 0.920 -84 V HG2 0.780 -84 V N 120.620 -85 K H 7.230 -85 K HA 4.440 -85 K HB2 1.750 -85 K HB3 1.510 -85 K HG2 1.270 -85 K HG3 1.270 -85 K HD2 1.670 -85 K HD3 1.670 -85 K HE2 3.730 -85 K HE3 2.970 -85 K N 118.220 -86 Q H 8.600 -86 Q HA 5.220 -86 Q HB2 1.880 -86 Q HB3 1.830 -86 Q HG2 2.100 -86 Q HG3 2.010 -86 Q HE21 6.940 -86 Q HE22 6.850 -86 Q N 123.120 -86 Q NE2 111.000 -87 L H 9.370 -87 L HA 4.710 -87 L HB2 1.560 -87 L HB3 1.290 -87 L HG 1.390 -87 L HD1 0.670 -87 L HD2 0.540 -87 L N 125.320 -88 I H 8.770 -88 I HA 4.520 -88 I HB 1.700 -88 I HG12 0.890 -88 I HG13 0.890 -88 I HG2 0.840 -88 I HD1 0.810 -88 I N 123.520 -89 G H 8.160 -89 G HA2 4.330 -89 G HA3 3.630 -89 G N 113.020 -90 Y H 8.560 -90 Y HA 3.980 -90 Y HB2 2.900 -90 Y HB3 2.710 -90 Y HD1 6.900 -90 Y HD2 6.900 -90 Y HE1 6.580 -90 Y HE2 6.580 -90 Y N 117.920 -91 Q H 6.790 -91 Q HA 4.420 -91 Q HB2 1.630 -91 Q HB3 1.320 -91 Q HG2 2.380 -91 Q HG3 2.380 -91 Q HE21 6.260 -91 Q HE22 6.260 -91 Q N 127.420 -91 Q NE2 112.000 -92 P HA 4.260 -92 P HB2 2.400 -92 P HB3 2.400 -92 P HG2 1.440 -92 P HG3 1.440 -92 P HD2 3.360 -92 P HD3 3.360 -93 K H 8.900 -93 K HA 3.530 -93 K HB2 1.960 -93 K HB3 1.710 -93 K HG2 1.410 -93 K HG3 1.410 -93 K HD2 0.820 -93 K HD3 0.820 -93 K HE2 2.930 -93 K HE3 2.930 -93 K N 122.620 -94 E H 9.450 -94 E HA 4.090 -94 E HB2 1.980 -94 E HB3 1.980 -94 E HG2 2.440 -94 E HG3 2.320 -94 E N 114.820 -95 Q H 7.150 -95 Q HA 4.260 -95 Q HB2 2.090 -95 Q HB3 1.930 -95 Q HG2 2.380 -95 Q HG3 2.380 -95 Q HE21 7.600 -95 Q HE22 6.860 -95 Q N 119.020 -95 Q NE2 114.100 -96 L H 7.920 -96 L HA 3.520 -96 L HB2 1.280 -96 L HB3 0.950 -96 L HG 0.990 -96 L HD1 0.190 -96 L HD2 0.120 -96 L N 121.420 -97 E H 8.120 -97 E HA 3.700 -97 E HB2 2.160 -97 E HB3 1.980 -97 E HG2 2.520 -97 E HG3 2.520 -97 E N 114.020 -98 A H 7.470 -98 A HA 4.100 -98 A HB 1.450 -98 A N 119.120 -99 Q H 8.260 -99 Q HA 4.100 -99 Q HB2 2.020 -99 Q HB3 1.790 -99 Q HG2 2.410 -99 Q HG3 2.410 -99 Q HE21 7.030 -99 Q HE22 6.680 -99 Q N 114.620 -99 Q NE2 112.000 -100 L H 7.430 -100 L HA 4.530 -100 L HB2 1.660 -100 L HB3 1.550 -100 L HG 1.580 -100 L HD1 0.670 -100 L HD2 0.550 -100 L N 116.020 -101 A H 7.120 -101 A HA 3.800 -101 A HB 1.430 -101 A N 122.020 -102 D H 8.560 -102 D HA 4.310 -102 D HB2 2.560 -102 D HB3 2.560 -102 D N 113.220 -103 V H 7.510 -103 V HA 4.330 -103 V HB 2.240 -103 V HG1 0.890 -103 V HG2 0.900 -103 V N 113.120 -104 L H 7.310 -104 L HA 4.280 -104 L HB2 1.560 -104 L HB3 1.360 -104 L HG 1.720 -104 L HD1 0.470 -104 L HD2 0.450 -104 L N 119.020 -105 Q H 7.260 -105 Q HA 3.980 -105 Q HB2 2.040 -105 Q HB3 1.930 -105 Q HG2 2.290 -105 Q HG3 2.290 -105 Q HE21 7.430 -105 Q HE22 6.740 -105 Q N 122.920 -105 Q NE2 113.600 - -S2 -1 0.76232600792 A -2 0.793087549315 T -3 0.860443099685 M -4 0.892433386391 T -5 0.91223195961 L -6 0.900766533778 T -7 0.883421889578 D -8 0.88120078417 A -9 0.908801753666 N -10 0.9371513161 F -11 0.946871769225 Q -12 0.941433026853 Q -13 0.932406352419 A -14 0.90899313681 I -15 0.873311987808 Q -16 0.837903135812 G -17 0.848359683813 D -18 0.882272385079 G -19 0.931938169835 P -20 0.945916227613 V -21 0.942928167333 L -22 0.937281369965 V -23 0.933413635274 D -24 0.946121118602 F -25 0.943042920051 W -26 0.939330234474 A -27 0.887031375556 A -28 0.87466140127 W -29 0.86127171818 C -30 0.891186384078 G -31 0.88471661091 P -32 0.878951138184 C -33 0.857860708475 R -34 0.86161325989 M -35 0.858732781736 M -36 0.871582362532 A -37 0.872859464447 P -38 0.890718510433 V -39 0.902302513541 L -40 0.905767546061 E -41 0.904819821667 E -42 0.903877288009 F -43 0.906282700971 A -44 0.896090118682 E -45 0.873633104316 A -46 0.860473912371 H -47 0.852479371382 A -48 0.872759425944 D -49 0.874167599297 K -50 0.897302291603 V -51 0.911665022631 T -52 0.945348942006 V -53 0.953652802232 A -54 0.951964067084 K -55 0.936737033803 L -56 0.930803329162 N -57 0.909773166361 V -58 0.90675809439 D -59 0.896437596933 E -60 0.901171565737 N -61 0.906266288663 P -62 0.923667668703 E -63 0.941768721039 T -64 0.943359645416 T -65 0.92677279591 S -66 0.904817488391 Q -67 0.889138159452 F -68 0.859369288466 G -69 0.842785631026 I -70 0.828672106768 M -71 0.860430787389 S -72 0.896921979615 I -73 0.943092346761 P -74 0.960463875816 T -75 0.968211696848 L -76 0.961723573598 I -77 0.951758666268 L -78 0.929465417389 F -79 0.906257081399 K -80 0.892766210676 G -81 0.896924674011 G -82 0.904494214583 E -83 0.895247487697 P -84 0.894718684803 V -85 0.902026752775 K -86 0.922692620283 Q -87 0.911976010799 L -88 0.904098383641 I -89 0.887622470745 G -90 0.873673586364 Y -91 0.861807307919 Q -92 0.86842918904 P -93 0.886891730814 K -94 0.90071057415 E -95 0.910641875281 Q -96 0.92578463051 L -97 0.929435431329 E -98 0.911484568208 A -99 0.897598230494 Q -100 0.897809674848 L -101 0.910498339133 A -102 0.908157802259 D -103 0.891057867882 V -104 0.868152601675 L -105 0.856744261841 Q - -pH -6.00 diff --git a/train_model/shifts/R106_bmr6776.tab b/train_model/shifts/R106_bmr6776.tab deleted file mode 100644 index e671804..0000000 --- a/train_model/shifts/R106_bmr6776.tab +++ /dev/null @@ -1,776 +0,0 @@ -DATA SEQUENCE MGLKWTDSREIGEALYDAYPDLDPKTVRFTDMHQWICDLEDFDDDPQASNEKILEAILLVWLDEAE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -12 M H 8.250 -12 M HA 4.510 -12 M HB2 2.090 -12 M HB3 1.980 -12 M HG2 2.570 -12 M HG3 2.530 -12 M HE 2.090 -12 M C 175.960 -12 M CA 55.250 -12 M CB 33.790 -12 M CG 31.760 -12 M CE 16.940 -12 M N 118.880 -13 G H 8.320 -13 G HA2 4.180 -13 G HA3 3.770 -13 G C 173.680 -13 G CA 45.470 -13 G N 111.230 -14 L H 8.400 -14 L HA 4.410 -14 L HB2 1.520 -14 L HB3 1.280 -14 L HG 1.610 -14 L HD1 0.770 -14 L HD2 0.840 -14 L C 175.300 -14 L CA 54.710 -14 L CB 43.840 -14 L CG 26.450 -14 L CD1 25.900 -14 L CD2 23.190 -14 L N 122.470 -15 K H 9.000 -15 K HA 4.370 -15 K HB2 1.960 -15 K HB3 1.640 -15 K HG2 1.410 -15 K HG3 1.390 -15 K HD2 1.480 -15 K HD3 1.440 -15 K HE2 2.930 -15 K HE3 2.880 -15 K C 178.460 -15 K CA 52.270 -15 K CB 34.330 -15 K CG 24.540 -15 K CD 27.810 -15 K CE 42.480 -15 K N 120.450 -16 W H 9.800 -16 W HA 4.370 -16 W HB2 3.420 -16 W HB3 3.170 -16 W HD1 7.200 -16 W HE1 10.720 -16 W HE3 7.460 -16 W HZ2 7.340 -16 W HZ3 6.890 -16 W HH2 6.670 -16 W C 176.470 -16 W CA 60.690 -16 W CB 30.800 -16 W CD1 128.380 -16 W CE3 120.410 -16 W CZ2 115.490 -16 W CZ3 122.050 -16 W CH2 124.590 -16 W N 119.990 -16 W NE1 128.420 -17 T H 6.970 -17 T HA 4.180 -17 T HB 4.620 -17 T HG2 1.340 -17 T C 176.310 -17 T CA 61.780 -17 T CB 68.570 -17 T CG2 22.370 -18 D H 8.450 -18 D HA 5.150 -18 D HB2 3.140 -18 D HB3 3.070 -18 D C 176.390 -18 D CA 53.900 -18 D CB 39.220 -18 D N 128.990 -19 S H 7.980 -19 S HA 4.000 -19 S HB2 4.050 -19 S HB3 3.720 -19 S C 176.680 -19 S CA 62.050 -19 S CB 62.320 -19 S N 115.500 -20 R H 8.540 -20 R HA 4.290 -20 R HB2 1.920 -20 R HB3 1.820 -20 R HG2 1.660 -20 R HG3 1.580 -20 R HD2 3.240 -20 R HD3 3.230 -20 R C 177.600 -20 R CA 58.790 -20 R CB 28.890 -20 R CG 26.720 -20 R CD 42.750 -20 R N 121.340 -21 E H 9.240 -21 E HA 3.960 -21 E HB2 2.150 -21 E HB3 1.920 -21 E HG2 2.560 -21 E HG3 2.270 -21 E C 181.000 -21 E CA 60.960 -21 E CB 29.440 -21 E CG 37.590 -21 E N 120.000 -22 I H 8.660 -22 I HA 3.630 -22 I HB 1.730 -22 I HG12 2.160 -22 I HG13 0.660 -22 I HG2 0.890 -22 I HD1 0.820 -22 I C 177.630 -22 I CA 66.400 -22 I CB 38.130 -22 I CG1 31.070 -22 I CG2 20.200 -22 I CD1 13.950 -22 I N 119.550 -23 G H 8.640 -23 G HA2 3.760 -23 G HA3 3.610 -23 G C 175.380 -23 G CA 48.190 -23 G N 108.750 -24 E H 8.420 -24 E HA 3.950 -24 E HB2 2.050 -24 E HB3 2.050 -24 E HG2 2.570 -24 E HG3 2.220 -24 E C 178.940 -24 E CA 59.870 -24 E CB 29.160 -24 E CG 36.500 -24 E N 119.550 -25 A H 7.810 -25 A HA 4.170 -25 A HB 1.540 -25 A C 181.420 -25 A CA 54.980 -25 A CB 18.290 -25 A N 123.370 -26 L H 8.380 -26 L HA 3.740 -26 L HB2 1.130 -26 L HB3 -0.150 -26 L HG 0.770 -26 L HD1 1.630 -26 L HD2 0.800 -26 L C 177.320 -26 L CA 57.700 -26 L CB 40.580 -26 L CG 27.530 -26 L CD1 26.450 -26 L CD2 22.640 -26 L N 121.120 -27 Y H 7.170 -27 Y HA 4.120 -27 Y HB2 3.050 -27 Y HB3 2.980 -27 Y HD1 7.440 -27 Y HD2 7.440 -27 Y HE1 7.000 -27 Y HE2 7.000 -27 Y C 176.950 -27 Y CA 60.420 -27 Y CB 38.130 -27 Y CD1 133.300 -27 Y CD2 133.300 -27 Y CE1 118.540 -27 Y CE2 118.540 -27 Y N 118.650 -28 D H 7.540 -28 D HA 4.080 -28 D HB2 2.630 -28 D HB3 2.500 -28 D C 178.110 -28 D CA 56.340 -28 D CB 41.710 -28 D N 115.280 -29 A H 7.620 -29 A HA 3.850 -29 A HB 0.890 -29 A C 177.830 -29 A CA 53.820 -29 A CB 18.840 -29 A N 120.000 -30 Y H 7.890 -30 Y HA 4.910 -30 Y HB2 3.000 -30 Y HB3 3.040 -30 Y HD1 6.880 -30 Y HD2 6.880 -30 Y HE1 6.280 -30 Y HE2 6.280 -30 Y CA 55.250 -30 Y CB 38.410 -30 Y CD1 133.770 -30 Y CD2 133.770 -30 Y CE1 116.900 -30 Y CE2 116.900 -30 Y N 116.620 -31 P HA 4.410 -31 P HB2 2.080 -31 P HB3 1.850 -31 P HG2 1.770 -31 P HG3 1.890 -31 P HD2 3.410 -31 P HD3 3.240 -31 P C 177.550 -31 P CA 65.040 -31 P CB 31.880 -31 P CG 26.990 -31 P CD 50.090 -32 D H 8.510 -32 D HA 4.770 -32 D HB2 2.640 -32 D HB3 2.780 -32 D C 176.200 -32 D CA 53.820 -32 D CB 40.850 -32 D N 116.180 -33 L H 7.290 -33 L HA 4.360 -33 L HB2 1.730 -33 L HB3 1.540 -33 L HG 1.450 -33 L HD1 0.610 -33 L HD2 0.680 -33 L C 175.880 -33 L CA 54.170 -33 L CB 43.840 -33 L CG 26.990 -33 L CD1 25.090 -33 L CD2 24.540 -33 L N 122.240 -34 D H 8.480 -34 D HA 4.900 -34 D HB2 2.850 -34 D HB3 2.700 -34 D CA 50.360 -34 D CB 41.670 -34 D N 124.500 -35 P HA 3.460 -35 P HB2 1.210 -35 P HB3 0.440 -35 P HG2 1.480 -35 P HG3 0.930 -35 P HD2 3.880 -35 P HD3 3.810 -35 P C 176.870 -35 P CA 63.680 -35 P CB 30.520 -35 P CG 26.720 -35 P CD 50.910 -36 K H 8.040 -36 K HA 3.970 -36 K HB2 1.850 -36 K HB3 1.780 -36 K HG2 1.420 -36 K HG3 1.420 -36 K HD2 1.780 -36 K HD3 1.720 -36 K HE2 3.040 -36 K HE3 3.040 -36 K C 177.950 -36 K CA 58.790 -36 K CB 31.610 -36 K CG 25.630 -36 K CD 28.890 -36 K CE 41.120 -36 K N 116.400 -37 T H 7.810 -37 T HA 4.420 -37 T HB 4.480 -37 T HG2 1.140 -37 T C 174.860 -37 T CA 60.960 -37 T CB 69.930 -37 T CG2 21.560 -37 T N 106.960 -38 V H 6.790 -38 V HA 4.050 -38 V HB 2.070 -38 V HG1 1.010 -38 V HG2 0.940 -38 V C 175.720 -38 V CA 62.590 -38 V CB 33.240 -38 V CG1 22.640 -38 V CG2 22.100 -38 V N 122.250 -39 R H 8.910 -39 R HA 4.500 -39 R HB2 1.930 -39 R HB3 1.750 -39 R HG2 1.790 -39 R HG3 1.700 -39 R HD2 3.250 -39 R HD3 3.190 -39 R CA 54.440 -39 R CB 31.340 -39 R CG 26.990 -39 R CD 43.570 -39 R N 125.620 -40 F H 8.980 -40 F HA 4.420 -40 F HB2 3.200 -40 F HB3 3.200 -40 F HD1 7.290 -40 F HD2 7.290 -40 F HE1 7.390 -40 F HE2 7.390 -40 F HZ 7.300 -40 F CA 60.150 -40 F CB 37.320 -40 F CD1 130.490 -40 F CD2 130.490 -40 F CE1 131.900 -40 F CE2 131.900 -40 F CZ 130.020 -40 F N 124.770 -41 T H 8.000 -41 T HA 3.960 -41 T HB 4.090 -41 T HG2 1.220 -41 T C 176.770 -41 T CA 65.040 -41 T CB 68.030 -41 T CG2 22.100 -41 T N 110.290 -42 D H 6.630 -42 D HA 4.140 -42 D HB2 2.250 -42 D HB3 1.800 -42 D C 175.670 -42 D CA 56.070 -42 D CB 40.580 -42 D N 122.020 -43 M H 7.540 -43 M HA 3.630 -43 M HB2 2.190 -43 M HB3 2.070 -43 M HG2 2.800 -43 M HG3 2.700 -43 M HE 2.280 -43 M C 177.060 -43 M CA 59.060 -43 M CB 34.060 -43 M CG 32.700 -43 M CE 18.020 -43 M N 117.080 -44 H H 8.220 -44 H HA 3.990 -44 H HB2 3.130 -44 H HB3 3.130 -44 H HD2 6.950 -44 H HE1 7.870 -44 H C 176.370 -44 H CA 61.780 -44 H CB 31.070 -44 H CD2 118.770 -44 H CE1 138.930 -44 H N 116.630 -45 Q H 7.050 -45 Q HA 3.800 -45 Q HB2 2.220 -45 Q HB3 2.110 -45 Q HG2 2.450 -45 Q HG3 2.450 -45 Q HE21 7.810 -45 Q HE22 6.840 -45 Q C 177.590 -45 Q CA 58.790 -45 Q CB 28.080 -45 Q CG 33.510 -45 Q N 118.650 -45 Q NE2 115.350 -46 W H 7.840 -46 W HA 4.670 -46 W HB2 3.280 -46 W HB3 3.080 -46 W HD1 7.150 -46 W HE1 9.840 -46 W HE3 7.170 -46 W HZ2 7.320 -46 W HZ3 7.040 -46 W HH2 7.170 -46 W C 180.240 -46 W CA 57.700 -46 W CB 28.890 -46 W CD1 124.630 -46 W CE3 118.770 -46 W CZ2 114.090 -46 W CZ3 121.350 -46 W CH2 124.630 -46 W N 119.100 -46 W NE1 127.280 -47 I H 8.270 -47 I HA 3.410 -47 I HB 1.690 -47 I HG12 2.090 -47 I HG13 0.720 -47 I HG2 1.140 -47 I HD1 -0.010 -47 I C 176.930 -47 I CA 65.040 -47 I CB 38.130 -47 I CG1 30.520 -47 I CG2 16.940 -47 I CD1 18.020 -47 I N 119.320 -48 C H 7.240 -48 C HA 3.150 -48 C HB2 2.880 -48 C HB3 2.700 -48 C C 175.640 -48 C CA 62.320 -48 C CB 26.450 -48 C N 114.830 -49 D H 7.380 -49 D HA 4.700 -49 D HB2 2.880 -49 D HB3 2.720 -49 D C 177.220 -49 D CA 54.130 -49 D CB 41.790 -49 D N 117.080 -50 L H 7.740 -50 L HA 4.200 -50 L HB2 2.070 -50 L HB3 1.570 -50 L HG 2.360 -50 L HD1 0.830 -50 L HD2 0.790 -50 L C 179.680 -50 L CA 55.800 -50 L CB 41.390 -50 L CG 25.900 -50 L CD1 26.720 -50 L CD2 22.370 -50 L N 124.730 -51 E H 8.850 -51 E HA 4.010 -51 E HB2 2.070 -51 E HB3 1.970 -51 E HG2 2.320 -51 E HG3 2.320 -51 E C 177.750 -51 E CA 59.330 -51 E CB 29.710 -51 E CG 36.230 -51 E N 125.400 -52 D H 8.410 -52 D HA 4.720 -52 D HB2 2.960 -52 D HB3 2.420 -52 D C 175.850 -52 D CA 54.440 -52 D CB 40.580 -52 D N 113.930 -53 F H 7.600 -53 F HA 4.040 -53 F HB2 3.040 -53 F HB3 2.960 -53 F HD1 6.710 -53 F HD2 6.710 -53 F HE1 6.120 -53 F HE2 6.120 -53 F HZ 5.620 -53 F C 175.500 -53 F CA 60.690 -53 F CB 40.310 -53 F CD1 131.660 -53 F CD2 131.660 -53 F CE1 130.730 -53 F CE2 130.730 -53 F CZ 129.550 -53 F N 122.020 -54 D H 8.380 -54 D HA 4.680 -54 D HB2 2.280 -54 D HB3 2.170 -54 D C 172.800 -54 D CA 52.810 -54 D CB 42.480 -54 D N 129.890 -55 D H 5.290 -55 D HA 4.670 -55 D HB2 1.820 -55 D HB3 2.120 -55 D C 174.350 -55 D CA 50.630 -55 D CB 45.470 -55 D N 119.550 -56 D H 9.950 -56 D HA 5.020 -56 D HB2 3.050 -56 D HB3 2.880 -56 D CA 51.720 -56 D CB 42.210 -56 D N 122.250 -57 P HA 4.870 -57 P HB2 2.920 -57 P HB3 2.350 -57 P HG2 2.350 -57 P HG3 2.350 -57 P HD2 4.640 -57 P HD3 4.230 -57 P C 177.670 -57 P CA 65.850 -57 P CB 33.790 -57 P CG 28.040 -57 P CD 51.720 -58 Q H 8.610 -58 Q HA 4.480 -58 Q HB2 2.370 -58 Q HB3 2.170 -58 Q HG2 2.550 -58 Q HG3 2.440 -58 Q HE21 7.720 -58 Q HE22 6.880 -58 Q C 176.660 -58 Q CA 56.070 -58 Q CB 28.660 -58 Q CG 34.600 -58 Q N 113.930 -58 Q NE2 112.300 -59 A H 7.840 -59 A HA 4.490 -59 A HB 1.650 -59 A C 176.360 -59 A CA 51.990 -59 A CB 19.380 -59 A N 122.020 -60 S H 6.840 -60 S HA 3.140 -60 S HB2 2.750 -60 S HB3 2.050 -60 S C 172.850 -60 S CA 57.700 -60 S CB 62.860 -60 S N 111.680 -61 N H 6.620 -61 N HA 4.500 -61 N HB2 2.990 -61 N HB3 2.990 -61 N HD21 7.470 -61 N HD22 6.790 -61 N C 174.950 -61 N CA 52.540 -61 N CB 39.490 -61 N N 113.250 -61 N ND2 114.020 -62 E H 8.910 -62 E HA 3.710 -62 E HB2 2.030 -62 E HB3 2.030 -62 E HG2 2.240 -62 E HG3 2.240 -62 E C 177.730 -62 E CA 60.960 -62 E CB 29.160 -62 E CG 37.050 -62 E N 119.070 -63 K H 7.970 -63 K HA 4.150 -63 K HB2 1.920 -63 K HB3 1.860 -63 K HG2 1.560 -63 K HG3 1.490 -63 K HD2 1.700 -63 K HD3 1.700 -63 K HE2 2.990 -63 K HE3 2.990 -63 K C 180.460 -63 K CA 58.790 -63 K CB 31.340 -63 K CG 24.930 -63 K CD 28.350 -63 K CE 42.210 -63 K N 120.590 -64 I H 8.050 -64 I HA 3.850 -64 I HB 1.630 -64 I HG12 1.670 -64 I HG13 1.200 -64 I HG2 1.020 -64 I HD1 0.790 -64 I C 177.170 -64 I CA 63.950 -64 I CB 39.220 -64 I CG1 29.980 -64 I CG2 18.840 -64 I CD1 13.130 -64 I N 123.370 -65 L H 7.680 -65 L HA 4.080 -65 L HB2 1.380 -65 L HB3 0.980 -65 L HG 1.620 -65 L HD1 0.710 -65 L HD2 0.870 -65 L C 178.700 -65 L CA 57.700 -65 L CB 40.580 -65 L CG 26.990 -65 L CD1 26.720 -65 L CD2 23.460 -65 L N 119.780 -66 E H 8.560 -66 E HA 4.050 -66 E HB2 2.320 -66 E HB3 2.200 -66 E HG2 2.490 -66 E HG3 2.340 -66 E C 177.750 -66 E CA 59.870 -66 E CB 29.980 -66 E CG 36.770 -66 E N 121.350 -67 A H 7.630 -67 A HA 4.200 -67 A HB 1.640 -67 A C 180.860 -67 A CA 55.530 -67 A CB 18.290 -67 A N 119.990 -68 I H 7.360 -68 I HA 3.770 -68 I HB 2.060 -68 I HG12 2.210 -68 I HG13 1.290 -68 I HG2 1.020 -68 I HD1 1.350 -68 I C 177.550 -68 I CA 65.310 -68 I CB 39.490 -68 I CG1 30.800 -68 I CG2 19.110 -68 I CD1 15.580 -68 I N 118.880 -69 L H 8.610 -69 L HA 4.410 -69 L HB2 2.300 -69 L HB3 1.680 -69 L HG 1.730 -69 L HD1 1.050 -69 L HD2 1.070 -69 L C 178.430 -69 L CA 58.240 -69 L CB 42.210 -69 L CG 27.260 -69 L CD1 26.180 -69 L CD2 23.460 -70 L H 8.420 -70 L HA 4.130 -70 L HB2 1.960 -70 L HB3 1.640 -70 L HG 2.000 -70 L HD1 0.990 -70 L HD2 0.950 -70 L C 180.220 -70 L CA 58.520 -70 L CB 41.670 -70 L CG 27.100 -70 L CD1 25.360 -70 L CD2 23.190 -70 L N 117.310 -71 V H 7.260 -71 V HA 3.880 -71 V HB 2.480 -71 V HG1 1.140 -71 V HG2 1.270 -71 V C 177.940 -71 V CA 66.130 -71 V CB 31.880 -71 V CG1 21.830 -71 V CG2 21.560 -71 V N 119.550 -72 W H 8.230 -72 W HA 4.500 -72 W HB2 3.800 -72 W HB3 3.340 -72 W HD1 7.580 -72 W HE1 11.280 -72 W HE3 7.560 -72 W HZ2 7.660 -72 W HZ3 7.150 -72 W HH2 7.140 -72 W C 178.930 -72 W CA 59.060 -72 W CB 30.520 -72 W CD1 124.870 -72 W CE3 120.880 -72 W CZ3 121.120 -72 W CH2 124.320 -72 W N 123.820 -72 W NE1 128.410 -73 L H 9.180 -73 L HA 3.830 -73 L HB2 1.950 -73 L HB3 1.540 -73 L HG 1.640 -73 L HD1 0.890 -73 L HD2 0.760 -73 L C 179.120 -73 L CA 58.520 -73 L CB 42.210 -73 L CG 27.530 -73 L CD1 26.450 -73 L CD2 24.270 -73 L N 118.200 -74 D H 7.570 -74 D HA 4.520 -74 D HB2 2.890 -74 D HB3 2.720 -74 D C 178.620 -74 D CA 56.610 -74 D CB 41.250 -74 D N 118.650 -75 E H 8.190 -75 E HA 3.990 -75 E HB2 1.900 -75 E HB3 1.610 -75 E HG2 2.420 -75 E HG3 2.080 -75 E C 178.980 -75 E CA 57.430 -75 E CB 29.710 -75 E CG 35.690 -75 E N 119.100 -76 A H 7.720 -76 A HA 4.290 -76 A HB 1.520 -76 A C 177.120 -76 A CA 52.540 -76 A CB 19.920 -76 A N 119.770 -77 E H 7.460 -77 E HA 4.060 -77 E HB2 2.060 -77 E HB3 2.060 -77 E HG2 2.330 -77 E HG3 2.330 -77 E CA 58.790 -77 E CB 30.800 -77 E CG 37.050 -77 E N 125.170 - -S2 -51 0.887110806273 E -66 0.86385637293 E - -pH -6.50 diff --git a/train_model/shifts/R107_bmr6283.tab b/train_model/shifts/R107_bmr6283.tab deleted file mode 100644 index d579e03..0000000 --- a/train_model/shifts/R107_bmr6283.tab +++ /dev/null @@ -1,1004 +0,0 @@ -DATA SEQUENCE IRMATKIDKEACRAAYNLVRDDGSAVIWVTFKYDGSTIVPGEQGAEYQHFIQQCTDDVRLFAFVRFTTGDAMSKRSKFALITWIGENVSGLQRAKTGTDKTLVKEVVQNFAKEFVISDRKELEEDFIKSELKKAGGANYDAQTE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - --1 I HA 4.220 --1 I HB 1.860 --1 I HG2 0.940 --1 I HG12 1.210 --1 I HG13 1.470 --1 I HD1 0.890 -0 R N 125.920 -0 R H 8.570 -0 R HA 4.360 -0 R HB2 1.790 -0 R HB3 1.850 -0 R HG2 1.610 -0 R HG3 1.680 -0 R HD2 3.230 -0 R HD3 3.230 -1 M N 123.320 -1 M H 8.430 -1 M HA 4.530 -1 M HB2 2.040 -1 M HB3 2.120 -1 M HG2 2.560 -1 M HG3 2.640 -2 A N 127.120 -2 A H 8.370 -2 A HA 4.420 -2 A HB 1.430 -3 T N 119.920 -3 T H 8.320 -3 T HA 4.660 -3 T HB 3.910 -3 T HG2 1.300 -4 K N 126.120 -4 K H 8.710 -4 K HA 4.720 -4 K HB2 1.860 -4 K HB3 1.860 -4 K HG2 1.460 -4 K HG3 1.460 -4 K HD2 1.710 -4 K HD3 1.710 -4 K HE2 3.020 -4 K HE3 3.020 -5 I N 117.720 -5 I H 8.550 -5 I HA 4.910 -5 I HB 1.380 -5 I HG2 0.400 -5 I HG12 0.330 -5 I HG13 1.530 -5 I HD1 0.820 -6 D N 126.220 -6 D H 8.280 -6 D HA 4.830 -6 D HB2 2.480 -6 D HB3 3.110 -7 K N 127.020 -7 K H 8.220 -7 K HA 3.450 -7 K HB2 1.730 -7 K HB3 1.840 -7 K HG2 1.100 -7 K HG3 1.510 -7 K HD2 1.650 -7 K HD3 1.690 -7 K HE2 2.830 -7 K HE3 2.900 -8 E N 117.520 -8 E H 8.680 -8 E HA 4.070 -8 E HB3 2.090 -8 E HB2 2.130 -8 E HG2 2.390 -8 E HG3 2.390 -9 A N 123.020 -9 A H 7.930 -9 A HA 4.320 -9 A HB 1.460 -10 C N 116.020 -10 C H 8.420 -10 C HA 4.250 -10 C HB3 2.180 -10 C HB2 2.760 -11 R N 122.120 -11 R H 8.830 -11 R HA 3.780 -11 R HB2 1.930 -11 R HB3 1.970 -11 R HG2 1.720 -11 R HG3 1.770 -11 R HD2 3.300 -11 R HD3 3.300 -12 A N 120.820 -12 A H 7.630 -12 A HA 4.230 -12 A HB 1.590 -13 A N 121.820 -13 A H 7.240 -13 A HA 4.290 -13 A HB 1.650 -14 Y N 119.120 -14 Y H 8.150 -14 Y HA 4.170 -14 Y HB2 2.790 -14 Y HB3 3.180 -14 Y HD1 6.350 -14 Y HE1 6.490 -14 Y HE2 6.490 -14 Y HD2 6.350 -15 N N 116.720 -15 N H 8.600 -15 N HA 4.040 -15 N HB2 2.750 -15 N HB3 2.870 -15 N ND2 111.500 -15 N HD21 7.550 -15 N HD22 6.780 -16 L N 121.620 -16 L H 7.660 -16 L HA 4.240 -16 L HB3 1.810 -16 L HB2 1.920 -16 L HG 1.730 -16 L HD1 0.910 -16 L HD2 0.990 -17 V N 118.120 -17 V H 7.160 -17 V HA 3.950 -17 V HB 2.210 -17 V HG1 0.950 -17 V HG2 1.050 -18 R N 116.820 -18 R H 7.520 -18 R HA 4.120 -18 R HB2 1.430 -18 R HB3 1.620 -18 R HG2 0.970 -18 R HG3 1.510 -18 R HD2 2.450 -18 R HD3 2.560 -18 R HE 6.490 -19 D N 119.820 -19 D H 7.200 -19 D HA 4.560 -19 D HB2 2.670 -19 D HB3 3.070 -20 D N 126.520 -20 D H 8.530 -20 D HA 4.320 -20 D HB3 2.680 -20 D HB2 2.720 -21 G N 107.520 -21 G H 8.710 -21 G HA2 4.190 -21 G HA3 3.740 -22 S N 117.420 -22 S H 7.810 -22 S HA 4.370 -22 S HB2 4.110 -22 S HB3 4.110 -23 A N 125.120 -23 A H 8.590 -23 A HA 4.250 -23 A HB 1.460 -24 V N 119.520 -24 V H 7.860 -24 V HA 3.560 -24 V HB 1.740 -24 V HG1 0.650 -24 V HG2 0.750 -25 I N 120.220 -25 I H 8.040 -25 I HA 4.530 -25 I HB 2.310 -25 I HG2 0.990 -25 I HG12 1.230 -25 I HG13 1.530 -25 I HD1 0.960 -26 W N 116.020 -26 W H 7.650 -26 W HA 5.710 -26 W HB2 2.760 -26 W HB3 2.900 -26 W NE1 126.900 -26 W HD1 6.510 -26 W HE3 7.090 -26 W HE1 9.370 -26 W HZ3 6.810 -26 W HZ2 7.180 -26 W HH2 6.860 -27 V N 112.920 -27 V H 8.380 -27 V HA 5.010 -27 V HB 2.140 -27 V HG1 0.940 -27 V HG2 0.940 -28 T N 110.820 -28 T H 8.360 -28 T HA 5.640 -28 T HB 4.500 -28 T HG2 1.530 -28 T HG1 6.040 -29 F N 121.420 -29 F H 9.760 -29 F HA 5.390 -29 F HB2 2.990 -29 F HB3 2.990 -29 F HD1 7.100 -29 F HE1 7.180 -29 F HZ 6.880 -29 F HE2 7.180 -29 F HD2 7.100 -30 K N 121.220 -30 K H 9.520 -30 K HA 5.260 -30 K HB3 1.900 -30 K HB2 2.130 -30 K HG2 1.420 -30 K HG3 1.420 -31 Y N 117.920 -31 Y H 8.960 -31 Y HA 4.620 -31 Y HB2 2.950 -31 Y HB3 2.950 -31 Y HD1 7.100 -31 Y HE1 6.660 -31 Y HE2 6.660 -31 Y HD2 7.100 -32 D N 126.920 -32 D H 9.480 -32 D HA 4.900 -32 D HB2 2.410 -32 D HB3 2.980 -33 G N 114.220 -33 G H 8.750 -33 G HA2 4.200 -33 G HA3 3.690 -34 S N 124.920 -34 S H 8.590 -34 S HA 4.760 -34 S HB2 2.990 -34 S HB3 3.320 -35 T N 117.720 -35 T H 7.890 -35 T HA 4.930 -35 T HB 4.100 -35 T HG2 1.060 -36 I N 128.620 -36 I H 8.910 -36 I HA 4.560 -36 I HB 1.200 -36 I HG2 0.580 -36 I HG12 -0.130 -36 I HG13 1.250 -36 I HD1 0.450 -37 V H 9.090 -37 V HA 4.830 -37 V HB 2.450 -37 V HG1 0.820 -37 V HG2 1.040 -38 P HA 4.840 -38 P HB2 2.070 -38 P HB3 2.310 -38 P HG2 1.830 -38 P HG3 2.240 -38 P HD2 2.450 -38 P HD3 3.910 -39 G N 113.420 -39 G H 8.970 -39 G HA2 4.450 -39 G HA3 3.460 -40 E N 125.420 -40 E H 8.430 -40 E HA 4.500 -40 E HB2 1.960 -40 E HB3 2.300 -40 E HG2 2.430 -40 E HG3 2.500 -41 Q N 117.420 -41 Q H 8.150 -41 Q HA 4.420 -41 Q HB2 1.760 -41 Q HB3 1.920 -41 Q HG2 2.220 -41 Q HG3 2.220 -41 Q NE2 110.200 -41 Q HE21 7.360 -41 Q HE22 6.440 -42 G N 104.120 -42 G H 6.760 -42 G HA2 4.040 -42 G HA3 3.490 -43 A N 120.420 -43 A H 8.240 -43 A HA 4.740 -43 A HB 1.540 -44 E N 116.720 -44 E H 8.250 -44 E HA 4.870 -44 E HB3 1.940 -44 E HB2 2.060 -44 E HG2 2.230 -44 E HG3 2.230 -45 Y N 132.720 -45 Y H 10.020 -45 Y HA 3.870 -45 Y HB2 2.980 -45 Y HB3 3.140 -45 Y HD1 6.820 -45 Y HE1 6.960 -45 Y HE2 6.960 -45 Y HD2 6.820 -45 Y HH 9.140 -46 Q N 116.720 -46 Q H 9.390 -46 Q HA 3.850 -46 Q HB3 2.020 -46 Q HB2 2.120 -46 Q HG2 2.240 -46 Q HG3 2.360 -46 Q NE2 113.200 -46 Q HE21 7.530 -46 Q HE22 6.980 -47 H N 116.620 -47 H H 7.180 -47 H HA 4.460 -47 H HB2 3.610 -47 H HB3 3.610 -47 H HD2 7.050 -47 H HE1 7.910 -48 F N 122.220 -48 F H 7.040 -48 F HA 2.450 -48 F HB2 0.340 -48 F HB3 1.960 -48 F HD1 5.920 -48 F HE1 6.710 -48 F HZ 6.520 -48 F HE2 6.710 -48 F HD2 5.920 -49 I N 118.620 -49 I H 6.500 -49 I HA 2.340 -49 I HB 1.560 -49 I HG2 0.530 -49 I HG12 0.510 -49 I HG13 1.130 -49 I HD1 0.820 -50 Q N 114.420 -50 Q H 6.670 -50 Q HA 3.680 -50 Q HB2 1.980 -50 Q HB3 1.980 -50 Q HG2 2.340 -50 Q HG3 2.440 -50 Q NE2 112.000 -50 Q HE21 7.410 -50 Q HE22 6.770 -51 Q N 115.020 -51 Q H 7.200 -51 Q HA 3.850 -51 Q HB2 1.750 -51 Q HB3 2.110 -51 Q HG2 2.450 -51 Q HG3 2.450 -51 Q NE2 115.600 -51 Q HE21 6.840 -51 Q HE22 7.610 -52 C N 119.020 -52 C H 6.590 -52 C HA 3.140 -52 C HB3 -0.700 -52 C HB2 1.630 -52 C HG 0.330 -53 T N 112.020 -53 T H 6.850 -53 T HA 4.490 -53 T HB 4.640 -53 T HG2 1.060 -54 D N 119.420 -54 D H 9.100 -54 D HA 4.790 -54 D HB3 2.710 -54 D HB2 2.810 -55 D N 114.520 -55 D H 8.280 -55 D HA 4.650 -55 D HB2 2.620 -55 D HB3 2.800 -56 V N 115.620 -56 V H 7.340 -56 V HA 4.910 -56 V HB 2.250 -56 V HG1 1.080 -56 V HG2 1.220 -57 R N 118.720 -57 R H 7.950 -57 R HA 5.570 -57 R HB3 1.670 -57 R HB2 1.970 -57 R HG2 1.780 -57 R HG3 1.780 -57 R HD2 3.240 -57 R HD3 3.240 -58 L N 119.320 -58 L H 9.500 -58 L HA 4.900 -58 L HB3 1.900 -58 L HB2 2.300 -58 L HG 1.910 -58 L HD1 1.000 -58 L HD2 1.000 -59 F N 117.420 -59 F H 8.810 -59 F HA 5.960 -59 F HB2 3.180 -59 F HB3 3.180 -59 F HD1 7.370 -59 F HE1 7.220 -59 F HZ 7.550 -59 F HE2 7.220 -59 F HD2 7.370 -60 A N 124.820 -60 A H 10.340 -60 A HA 5.590 -60 A HB 1.250 -61 F N 124.220 -61 F H 8.790 -61 F HA 5.930 -61 F HB2 3.000 -61 F HB3 3.170 -61 F HD1 7.250 -61 F HE1 6.850 -61 F HZ 7.180 -61 F HE2 6.850 -61 F HD2 7.240 -62 V N 125.920 -62 V H 8.290 -62 V HA 5.030 -62 V HB 1.730 -62 V HG1 0.380 -62 V HG2 0.460 -63 R N 126.920 -63 R H 8.960 -63 R HA 4.250 -63 R HB3 1.540 -63 R HB2 1.820 -63 R HG2 0.720 -63 R HG3 1.160 -63 R HD2 3.160 -63 R HD3 3.420 -63 R HE 7.020 -64 F N 124.820 -64 F H 8.800 -64 F HA 4.610 -64 F HB3 2.560 -64 F HB2 2.700 -64 F HD1 6.970 -64 F HE1 6.800 -64 F HZ 6.790 -64 F HE2 6.800 -64 F HD2 6.970 -65 T N 120.320 -65 T H 8.920 -65 T HA 4.860 -65 T HB 4.000 -65 T HG2 1.190 -66 T N 117.720 -66 T H 8.590 -66 T HA 4.650 -66 T HB 4.230 -66 T HG2 1.070 -67 G N 110.020 -67 G H 8.300 -67 G HA2 4.320 -67 G HA3 3.940 -68 D N 120.720 -68 D H 8.020 -68 D HA 4.680 -68 D HB3 2.680 -68 D HB2 2.830 -69 A N 121.820 -69 A H 8.450 -69 A HA 4.070 -69 A HB 1.470 -70 M N 116.520 -70 M H 8.280 -70 M HA 4.530 -70 M HB2 2.150 -70 M HB3 2.220 -70 M HG2 2.560 -70 M HG3 2.700 -71 S N 115.820 -71 S H 8.090 -71 S HA 4.580 -71 S HB2 3.880 -71 S HB3 3.910 -72 K N 123.820 -72 K H 8.100 -72 K HA 4.580 -72 K HB3 1.710 -72 K HB2 1.750 -72 K HG2 1.320 -72 K HG3 1.410 -72 K HD2 1.610 -72 K HD3 1.660 -72 K HE2 2.950 -72 K HE3 2.950 -73 R N 122.920 -73 R H 8.590 -73 R HA 4.600 -73 R HB2 1.720 -73 R HB3 1.810 -73 R HG2 1.620 -73 R HG3 1.620 -73 R HD2 3.160 -73 R HD3 3.250 -74 S N 118.620 -74 S H 8.690 -74 S HA 5.220 -74 S HB2 3.250 -74 S HB3 3.560 -75 K N 122.520 -75 K H 8.680 -75 K HA 4.640 -75 K HB3 1.430 -75 K HB2 1.710 -75 K HG2 1.610 -75 K HG3 1.660 -76 F N 119.120 -76 F H 8.640 -76 F HA 5.660 -76 F HB2 3.010 -76 F HB3 3.010 -76 F HD1 7.000 -76 F HE1 7.370 -76 F HZ 7.440 -76 F HE2 7.370 -76 F HD2 7.000 -77 A N 123.920 -77 A H 9.380 -77 A HA 5.660 -77 A HB 1.630 -78 L N 122.820 -78 L H 7.830 -78 L HA 5.620 -78 L HB2 0.810 -78 L HB3 1.250 -78 L HG 1.720 -78 L HD1 0.450 -78 L HD2 1.010 -79 I N 128.720 -79 I H 9.880 -79 I HA 4.990 -79 I HB 1.840 -79 I HG2 1.050 -79 I HG12 1.090 -79 I HG13 1.740 -79 I HD1 1.010 -80 T N 126.520 -80 T H 9.090 -80 T HA 4.900 -80 T HB 4.300 -80 T HG2 1.010 -81 W N 129.320 -81 W H 9.300 -81 W HA 5.580 -81 W HB2 2.950 -81 W HB3 2.950 -81 W NE1 128.400 -81 W HD1 6.690 -81 W HE3 7.060 -81 W HE1 10.150 -81 W HZ3 6.340 -81 W HZ2 7.010 -81 W HH2 6.810 -82 I N 125.020 -82 I H 7.410 -82 I HA 3.830 -82 I HB 1.250 -82 I HG12 1.230 -82 I HG13 1.360 -82 I HD1 0.710 -83 G N 114.420 -83 G H 7.960 -83 G HA2 3.860 -83 G HA3 3.860 -84 E N 121.520 -84 E H 9.440 -84 E HA 3.990 -84 E HB3 1.970 -84 E HB2 2.120 -84 E HG2 2.280 -84 E HG3 2.320 -85 N N 114.420 -85 N H 8.700 -85 N HA 4.890 -85 N HB2 2.620 -85 N HB3 3.000 -85 N ND2 113.800 -85 N HD21 7.720 -85 N HD22 6.980 -86 V N 123.220 -86 V H 7.460 -86 V HA 3.830 -86 V HB 1.970 -86 V HG1 0.670 -86 V HG2 0.880 -87 S N 124.320 -87 S H 8.780 -87 S HA 4.370 -87 S HB3 4.030 -87 S HB2 4.250 -88 G N 110.220 -88 G H 8.950 -88 G HA2 4.020 -88 G HA3 3.760 -89 L N 124.020 -89 L H 8.360 -89 L HA 4.190 -89 L HB2 1.570 -89 L HB3 1.690 -89 L HG 1.630 -89 L HD1 0.890 -89 L HD2 0.950 -90 Q N 118.020 -90 Q H 7.620 -90 Q HA 3.970 -90 Q HB2 1.560 -90 Q HB3 2.130 -90 Q HG2 2.140 -90 Q HG3 2.360 -90 Q NE2 111.600 -90 Q HE21 7.280 -90 Q HE22 6.780 -91 R N 123.820 -91 R H 8.790 -91 R HA 3.700 -91 R HB3 1.920 -91 R HB2 1.950 -91 R HG2 1.730 -91 R HG3 1.730 -92 A N 122.920 -92 A H 7.990 -92 A HA 4.170 -92 A HB 1.540 -93 K N 118.820 -93 K H 7.950 -93 K HA 4.180 -93 K HB2 1.810 -93 K HB3 2.030 -93 K HG2 1.680 -93 K HG3 1.680 -94 T N 115.420 -94 T H 7.840 -94 T HA 4.210 -94 T HB 4.180 -94 T HG2 1.220 -95 G N 106.320 -95 G H 7.710 -95 G HA2 4.060 -95 G HA3 3.900 -96 T N 116.520 -96 T H 7.700 -96 T HA 4.350 -96 T HB 4.300 -96 T HG2 1.350 -97 D N 124.820 -97 D H 8.760 -97 D HA 4.450 -97 D HB3 2.750 -97 D HB2 3.190 -98 K N 119.720 -98 K H 7.920 -98 K HA 3.520 -98 K HB3 2.030 -98 K HB2 2.110 -98 K HG2 1.460 -98 K HG3 1.550 -99 T N 114.420 -99 T H 7.570 -99 T HA 3.730 -99 T HB 4.220 -99 T HG2 1.300 -100 L N 121.420 -100 L H 7.300 -100 L HA 4.000 -100 L HB3 1.300 -100 L HB2 1.790 -100 L HG 1.630 -100 L HD1 0.750 -100 L HD2 0.770 -101 V N 118.220 -101 V H 6.660 -101 V HA 2.870 -101 V HB 1.550 -101 V HG1 -0.180 -101 V HG2 0.290 -102 K N 119.420 -102 K H 7.860 -102 K HA 3.910 -102 K HB3 1.680 -102 K HB2 2.020 -103 E N 117.520 -103 E H 7.220 -103 E HA 3.950 -103 E HB3 1.910 -103 E HB2 2.110 -103 E HG2 2.120 -103 E HG3 2.580 -104 V N 115.520 -104 V H 6.970 -104 V HA 3.670 -104 V HB 1.650 -104 V HG1 0.410 -104 V HG2 0.670 -105 V N 119.520 -105 V H 8.050 -105 V HA 2.730 -105 V HB 1.600 -105 V HG1 0.370 -105 V HG2 0.670 -106 Q N 119.820 -106 Q H 6.210 -106 Q HA 4.200 -106 Q HB2 1.780 -106 Q HB3 2.010 -106 Q HG2 2.110 -106 Q HG3 2.110 -106 Q NE2 113.200 -106 Q HE21 7.390 -106 Q HE22 6.790 -107 N N 116.720 -107 N H 7.950 -107 N HA 4.750 -107 N HB3 2.620 -107 N HB2 2.790 -107 N ND2 113.200 -107 N HD21 7.710 -107 N HD22 6.970 -108 F H 7.350 -108 F HA 4.930 -108 F HB2 3.200 -108 F HB3 3.380 -108 F HD1 6.820 -108 F HE1 7.370 -108 F HZ 7.210 -108 F HE2 7.370 -108 F HD2 6.820 -109 A HA 4.490 -109 A HB 1.720 -110 K N 115.320 -110 K H 7.570 -110 K HA 4.540 -110 K HB3 1.420 -110 K HB2 1.640 -110 K HG2 0.890 -110 K HG3 1.220 -110 K HD2 1.370 -110 K HD3 1.540 -110 K HE2 2.700 -110 K HE3 2.890 -111 E N 122.820 -111 E H 8.290 -111 E HA 5.850 -111 E HB3 1.730 -111 E HB2 2.040 -111 E HG2 2.190 -111 E HG3 2.190 -112 F N 119.320 -112 F H 8.970 -112 F HA 5.020 -112 F HB2 2.850 -112 F HB3 3.260 -112 F HD1 7.400 -112 F HE1 7.110 -112 F HZ 6.910 -112 F HE2 7.120 -112 F HD2 7.400 -113 V N 127.720 -113 V H 9.200 -113 V HA 5.000 -113 V HB 2.120 -113 V HG1 0.870 -113 V HG2 1.010 -114 I N 129.520 -114 I H 9.340 -114 I HA 4.500 -114 I HB 1.780 -114 I HG2 1.280 -114 I HG12 1.430 -114 I HG13 1.630 -114 I HD1 0.900 -115 S N 118.320 -115 S H 8.890 -115 S HA 3.740 -115 S HB2 3.520 -115 S HB3 3.520 -116 D N 123.720 -116 D H 7.470 -116 D HA 5.070 -116 D HB2 2.540 -116 D HB3 2.820 -117 R N 127.020 -117 R H 9.470 -117 R HA 3.860 -117 R HB2 1.760 -117 R HB3 1.880 -117 R HG2 1.350 -117 R HG3 1.350 -117 R HD2 3.000 -117 R HD3 3.160 -117 R HE 7.180 -118 K N 121.820 -118 K H 8.960 -118 K HA 4.120 -118 K HB3 1.670 -118 K HB2 1.810 -118 K HG2 1.430 -118 K HG3 1.430 -118 K HD2 1.710 -118 K HD3 1.710 -118 K HE2 3.000 -118 K HE3 3.000 -119 E N 117.420 -119 E H 7.650 -119 E HA 3.520 -119 E HB2 1.880 -119 E HB3 2.150 -119 E HG2 2.150 -119 E HG3 2.150 -120 L N 111.920 -120 L H 7.090 -120 L HA 4.370 -120 L HB2 1.530 -120 L HB3 1.660 -120 L HG 1.770 -120 L HD1 0.400 -120 L HD2 0.890 -121 E N 117.520 -121 E H 6.900 -121 E HA 4.040 -121 E HB2 2.050 -121 E HB3 2.300 -121 E HG2 2.390 -121 E HG3 2.620 -122 E N 126.520 -122 E H 9.060 -122 E HA 3.520 -122 E HB3 1.810 -122 E HB2 1.880 -122 E HG2 1.980 -122 E HG3 1.980 -123 D N 115.620 -123 D H 8.800 -123 D HA 4.310 -123 D HB3 2.630 -123 D HB2 2.670 -124 F N 122.520 -124 F H 7.460 -124 F HA 4.260 -124 F HB2 3.250 -124 F HB3 3.250 -124 F HD1 7.330 -124 F HE1 7.370 -124 F HZ 7.330 -124 F HE2 7.370 -124 F HD2 7.330 -125 I N 120.920 -125 I H 7.860 -125 I HA 3.150 -125 I HB 1.470 -125 I HG2 0.050 -125 I HG12 0.960 -125 I HG13 1.370 -125 I HD1 0.290 -126 K N 118.020 -126 K H 8.480 -126 K HA 3.360 -126 K HB3 1.660 -126 K HB2 1.730 -126 K HG2 1.000 -126 K HG3 1.400 -126 K HD2 1.420 -126 K HD3 1.420 -126 K HE2 2.930 -126 K HE3 2.930 -127 S N 114.920 -127 S H 7.590 -127 S HA 3.980 -127 S HB2 4.100 -127 S HB3 4.100 -128 E N 122.020 -128 E H 7.720 -128 E HA 3.990 -128 E HB2 1.810 -128 E HB3 1.950 -128 E HG2 2.080 -128 E HG3 2.160 -129 L N 120.120 -129 L H 8.470 -129 L HA 4.000 -129 L HB3 1.260 -129 L HB2 1.840 -129 L HG 1.830 -129 L HD1 0.500 -129 L HD2 0.890 -130 K N 119.320 -130 K H 7.680 -130 K HA 4.020 -130 K HB3 1.860 -130 K HB2 1.930 -130 K HG2 1.550 -130 K HG3 1.670 -130 K HD2 1.690 -130 K HD3 1.690 -130 K HE2 2.920 -130 K HE3 2.920 -131 K N 118.620 -131 K H 7.390 -131 K HA 4.170 -131 K HB2 1.810 -131 K HB3 1.920 -131 K HG2 1.580 -131 K HG3 1.580 -131 K HD2 1.690 -131 K HD3 1.690 -131 K HE2 3.050 -131 K HE3 3.050 -132 A N 123.120 -132 A H 7.730 -132 A HA 4.350 -132 A HB 1.480 -133 G N 108.020 -133 G H 8.200 -133 G HA2 4.030 -133 G HA3 4.030 -134 G N 109.220 -134 G H 8.230 -134 G HA2 4.030 -134 G HA3 4.030 -135 A N 124.120 -135 A H 8.300 -135 A HA 4.320 -135 A HB 1.350 -136 N N 117.620 -136 N H 8.370 -136 N HA 4.700 -136 N HB2 2.710 -136 N HB3 2.800 -136 N ND2 113.900 -136 N HD21 7.610 -136 N HD22 6.920 -137 Y N 121.220 -137 Y H 8.090 -137 Y HA 4.530 -137 Y HB2 2.970 -137 Y HB3 3.080 -137 Y HD1 7.140 -137 Y HE1 6.850 -137 Y HE2 6.850 -137 Y HD2 7.140 -138 D N 122.220 -138 D H 8.230 -138 D HA 4.570 -138 D HB2 2.590 -138 D HB3 2.690 -139 A N 124.320 -139 A H 8.060 -139 A HA 4.290 -139 A HB 1.410 -140 Q N 119.620 -140 Q H 8.370 -140 Q HA 4.410 -140 Q HB2 2.050 -140 Q HB3 2.180 -140 Q HG2 2.400 -140 Q HG3 2.400 -140 Q NE2 113.500 -140 Q HE21 7.590 -140 Q HE22 6.920 -141 T N 115.620 -141 T H 8.170 -141 T HA 4.380 -141 T HB 4.280 -141 T HG2 1.220 -142 E H 8.030 -142 E HA 4.170 -142 E HB2 1.930 -142 E HB3 2.080 -142 E HG2 2.230 -142 E HG3 2.230 - -S2 -61 0.98026840773 F -96 0.658043768677 T -121 0.893273835384 E - -pH -7.00 diff --git a/train_model/shifts/R108_bmr5359.tab b/train_model/shifts/R108_bmr5359.tab deleted file mode 100644 index 0247d08..0000000 --- a/train_model/shifts/R108_bmr5359.tab +++ /dev/null @@ -1,512 +0,0 @@ -DATA SEQUENCE RPDFCLEPPYTGPCKARIIRYFYNAKAGLCQTFVYGGCRAKRNNFKSAEDCMRTCGGA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 R HB2 1.890 -1 R HB3 1.800 -2 P HA 4.330 -2 P HB2 2.030 -2 P HB3 0.920 -2 P C 177.380 -2 P CA 63.110 -2 P CB 33.210 -2 P CG 28.010 -2 P CD 51.510 -3 D N 123.740 -3 D H 8.700 -3 D HA 4.250 -3 D HB2 2.770 -3 D C 179.880 -3 D CA 57.210 -3 D CB 38.810 -4 F N 116.740 -4 F H 7.880 -4 F HA 4.600 -4 F HB2 3.350 -4 F C 177.380 -4 F CA 59.110 -4 F CB 37.810 -5 C N 121.340 -5 C H 7.480 -5 C HA 4.350 -5 C HB2 2.860 -5 C HB3 2.740 -5 C C 173.080 -5 C CA 57.810 -5 C CB 40.110 -6 L N 114.040 -6 L H 7.620 -6 L HA 4.510 -6 L HB2 1.840 -6 L C 178.280 -6 L CA 54.610 -6 L CB 40.610 -6 L CG 28.710 -6 L CD1 23.110 -6 L CD2 25.210 -7 E N 120.640 -7 E H 7.560 -7 E HA 4.590 -7 E HB2 2.260 -7 E HB3 2.170 -7 E CA 54.910 -7 E CB 29.610 -8 P HA 4.630 -8 P HB2 2.440 -8 P HB3 1.840 -9 P HA 3.720 -9 P C 175.780 -9 P CA 62.510 -9 P CB 30.310 -9 P CG 26.210 -9 P CD 50.210 -10 Y N 123.440 -10 Y H 7.850 -10 Y HA 4.950 -10 Y HB2 2.960 -10 Y C 174.980 -10 Y CA 56.310 -11 T N 127.540 -11 T H 8.990 -11 T HA 4.530 -11 T HB 4.050 -11 T C 176.780 -11 T CA 67.110 -11 T CB 70.310 -11 T CG2 21.810 -12 G N 107.140 -12 G H 7.190 -12 G HA2 3.900 -12 G HA3 3.260 -12 G CA 46.110 -13 P HA 4.560 -13 P HB2 2.170 -13 P HB3 2.110 -13 P C 178.580 -13 P CA 64.110 -13 P CB 31.810 -13 P CD 49.410 -14 C N 120.140 -14 C H 8.730 -14 C HA 4.560 -14 C HB2 3.470 -14 C HB3 2.790 -14 C C 171.580 -14 C CA 60.510 -14 C CB 46.110 -15 K N 115.640 -15 K H 8.000 -15 K HA 4.410 -15 K HB2 2.090 -15 K HB3 1.580 -15 K C 177.380 -15 K CA 56.210 -15 K CB 31.510 -15 K CD 29.010 -15 K CE 42.710 -16 A N 123.840 -16 A H 8.250 -16 A HA 4.290 -16 A HB 1.180 -16 A C 174.880 -16 A CA 51.810 -16 A CB 19.710 -17 R N 118.640 -17 R H 8.230 -17 R HA 4.320 -17 R HB2 1.600 -17 R C 174.580 -17 R CA 54.910 -17 R CB 29.210 -17 R CD 44.010 -18 I N 125.940 -18 I H 8.170 -18 I HA 4.200 -18 I HB 1.870 -18 I C 175.480 -18 I CA 60.210 -18 I CB 39.910 -18 I CG1 27.210 -18 I CG2 18.710 -18 I CD1 14.110 -19 I N 128.540 -19 I H 8.730 -19 I HA 4.310 -19 I HB 1.950 -19 I C 176.380 -19 I CA 61.110 -19 I CB 35.710 -19 I CG1 27.510 -19 I CG2 17.410 -19 I CD1 10.710 -20 R N 130.240 -20 R H 8.430 -20 R HA 4.700 -20 R HB2 1.810 -20 R HB3 0.810 -20 R C 173.280 -20 R CA 51.810 -20 R CB 35.210 -20 R CG 28.310 -20 R CD 43.010 -21 Y N 115.540 -21 Y H 9.220 -21 Y HA 5.690 -21 Y HB2 2.700 -21 Y C 175.580 -21 Y CA 57.410 -21 Y CB 41.010 -22 F N 120.140 -22 F H 9.820 -22 F HA 5.270 -22 F HB2 2.910 -22 F HB3 2.820 -22 F C 172.780 -22 F CA 55.110 -22 F CB 42.710 -23 Y N 125.140 -23 Y H 10.600 -23 Y HA 4.290 -23 Y HB2 3.470 -23 Y HB3 2.730 -23 Y C 173.580 -23 Y CA 59.610 -23 Y CB 40.610 -24 N N 125.540 -24 N H 7.800 -24 N HA 4.610 -24 N HB2 2.860 -24 N HB3 2.170 -24 N C 175.180 -24 N CA 50.610 -24 N CB 38.310 -25 A N 126.640 -25 A H 8.840 -25 A HA 3.760 -25 A HB 1.560 -25 A C 179.380 -25 A CA 54.910 -25 A CB 19.210 -26 K N 117.140 -26 K H 7.960 -26 K HA 4.070 -26 K HB2 1.890 -26 K C 177.580 -26 K CA 58.710 -26 K CB 31.210 -26 K CG 25.410 -26 K CD 29.510 -26 K CE 42.410 -27 A N 118.740 -27 A H 6.860 -27 A HA 4.290 -27 A HB 1.180 -27 A C 177.980 -27 A CA 51.910 -27 A CB 20.710 -28 G N 106.940 -28 G H 8.180 -28 G HA2 3.920 -28 G HA3 3.610 -28 G C 173.480 -28 G CA 45.810 -29 L N 114.840 -29 L H 6.860 -29 L HA 4.740 -29 L HB2 1.730 -29 L HB3 1.430 -29 L C 173.480 -29 L CA 53.710 -29 L CB 45.510 -29 L CD1 25.210 -30 C N 118.540 -30 C H 8.440 -30 C HA 5.610 -30 C HB2 3.670 -30 C HB3 2.670 -30 C C 173.680 -30 C CA 57.810 -31 Q N 123.240 -31 Q H 8.810 -31 Q HA 4.830 -31 Q HB2 2.150 -31 Q HB3 1.730 -31 Q C 174.080 -31 Q CA 53.910 -31 Q CB 32.110 -31 Q CG 35.210 -32 T N 108.440 -32 T H 8.080 -32 T HA 5.290 -32 T HB 4.040 -32 T C 175.280 -32 T CA 60.610 -32 T CB 71.010 -32 T CG2 22.310 -33 F N 119.240 -33 F H 9.420 -33 F HA 4.860 -33 F HB2 3.090 -33 F HB3 2.960 -33 F C 171.480 -33 F CA 55.510 -33 F CB 41.410 -34 V N 118.840 -34 V H 8.410 -34 V HA 3.920 -34 V HB 1.950 -34 V C 173.280 -34 V CA 62.410 -34 V CB 31.110 -34 V CG1 22.310 -35 Y N 129.840 -35 Y H 9.430 -35 Y HA 4.890 -35 Y HB2 2.660 -35 Y HB3 2.510 -35 Y C 174.480 -35 Y CA 54.810 -35 Y CB 43.910 -36 G N 114.340 -36 G H 8.640 -36 G HA2 4.310 -36 G HA3 3.250 -36 G C 174.980 -36 G CA 45.510 -37 G N 97.840 -37 G H 4.360 -37 G HA2 4.230 -37 G HA3 2.910 -37 G C 173.480 -37 G CA 45.810 -38 C N 115.140 -38 C H 7.800 -38 C HA 4.950 -38 C HB2 3.960 -38 C HB3 3.030 -38 C C 173.380 -38 C CA 55.510 -38 C CB 45.010 -39 R N 113.540 -39 R H 9.120 -39 R HA 3.940 -39 R HB2 2.270 -39 R C 174.280 -39 R CA 56.710 -39 R CB 34.410 -39 R CD 44.010 -40 A N 118.140 -40 A H 7.420 -40 A HA 4.080 -40 A HB 1.200 -40 A C 180.080 -40 A CA 53.810 -40 A CB 19.710 -41 K N 121.340 -41 K H 8.350 -41 K HA 4.450 -41 K HB2 2.260 -41 K HB3 1.650 -41 K C 176.580 -41 K CA 55.510 -41 K CB 32.910 -41 K CD 29.310 -41 K CE 42.210 -42 R N 115.940 -42 R H 8.400 -42 R HA 3.670 -42 R HB2 1.030 -42 R HB3 0.370 -42 R C 177.780 -42 R CA 58.910 -42 R CB 28.310 -42 R CG 27.510 -42 R CD 43.710 -43 N N 116.240 -43 N H 7.270 -43 N HA 5.060 -43 N HB2 3.340 -43 N HB3 3.260 -43 N C 174.580 -43 N CA 50.910 -43 N CB 35.510 -44 N N 120.940 -44 N H 6.810 -44 N HA 4.900 -44 N HB2 2.780 -44 N HB3 2.510 -44 N C 174.080 -44 N CA 53.910 -44 N CB 39.410 -45 F N 122.740 -45 F H 9.980 -45 F HA 5.130 -45 F HB2 3.410 -45 F HB3 2.790 -45 F C 176.380 -45 F CA 56.110 -45 F CB 40.610 -46 K N 120.540 -46 K H 9.970 -46 K HA 4.380 -46 K HB2 2.100 -46 K HB3 1.990 -46 K C 175.880 -46 K CA 58.410 -46 K CB 32.110 -46 K CD 29.810 -46 K CE 42.710 -47 S N 108.740 -47 S H 7.500 -47 S HA 4.540 -47 S HB2 4.120 -47 S HB3 3.870 -47 S C 173.380 -47 S CA 56.210 -47 S CB 67.710 -48 A N 125.640 -48 A H 8.180 -48 A HA 3.150 -48 A HB 1.040 -48 A C 179.380 -48 A CA 55.210 -48 A CB 17.910 -49 E N 117.740 -49 E H 8.640 -49 E HA 3.880 -49 E HB2 2.020 -49 E HB3 1.860 -49 E C 179.180 -49 E CA 60.510 -49 E CB 29.310 -49 E CG 37.010 -50 D N 120.540 -50 D H 7.900 -50 D HA 4.290 -50 D HB2 2.880 -50 D HB3 2.730 -50 D C 177.780 -50 D CA 57.410 -50 D CB 40.310 -51 C N 119.840 -51 C H 7.050 -51 C HA 1.700 -51 C HB2 3.180 -51 C HB3 2.880 -51 C C 175.280 -51 C CA 58.710 -51 C CB 44.010 -52 M N 121.040 -52 M H 8.630 -52 M HA 4.160 -52 M HB2 2.060 -52 M HB3 1.970 -52 M C 180.280 -52 M CA 56.510 -52 M CB 33.410 -53 R N 121.340 -53 R H 8.320 -53 R HA 3.980 -53 R HB2 1.930 -53 R HB3 1.870 -53 R C 178.280 -53 R CA 59.410 -53 R CB 30.610 -53 R CG 28.510 -53 R CD 44.010 -54 T N 113.340 -54 T H 7.440 -54 T HA 4.080 -54 T HB 4.000 -54 T C 176.280 -54 T CA 66.210 -54 T CB 69.310 -54 T CG2 22.580 -55 C N 114.940 -55 C H 8.290 -55 C HA 4.620 -55 C HB2 2.250 -55 C HB3 2.010 -55 C C 173.780 -55 C CA 54.310 -55 C CB 42.710 -56 G N 107.640 -56 G H 8.000 -56 G HA2 3.850 -56 G C 174.180 -56 G CA 46.510 -57 G N 109.140 -57 G H 8.230 -57 G HA2 3.970 -57 G HA3 3.810 -57 G C 172.980 -57 G CA 45.010 -58 A N 129.540 -58 A H 7.990 -58 A HA 4.020 -58 A HB 1.320 -58 A CA 54.310 -58 A CB 18.710 - -S2 -2 0.760055003141 P -3 0.757214811358 D -4 0.776638257546 F -5 0.785948336676 C -6 0.791091228801 L -7 0.774368453342 E -8 0.776111976693 P -9 0.812525803033 P -10 0.860160757747 Y -11 0.888686078042 T -12 0.882654335179 G -13 0.856769456971 P -14 0.840339539115 C -15 0.805479826375 K -16 0.781372755365 A -17 0.745539949508 R -18 0.768387170216 I -19 0.810217886146 I -20 0.881911239603 R -21 0.905877427256 Y -22 0.904424480035 F -23 0.877156187994 Y -24 0.849888427915 N -25 0.831994450671 A -26 0.80233818331 K -27 0.805056239983 A -28 0.813618258174 G -29 0.860620835188 L -30 0.875180032319 C -31 0.888015090179 Q -32 0.879327278118 T -33 0.882673551136 F -34 0.873592166213 V -35 0.88657958661 Y -36 0.893854533984 G -37 0.911211310096 G -38 0.905708182612 C -39 0.873724899413 R -40 0.850450988351 A -41 0.833986894912 K -42 0.848467836585 R -43 0.849050031251 N -44 0.844025678074 N -45 0.839503206658 F -46 0.849237379442 K -47 0.875256028086 S -48 0.899086039336 A -49 0.921615152836 E -50 0.931456904618 D -51 0.932635266 C -52 0.909764527902 M -53 0.898151926481 R -54 0.884394537417 T -55 0.872719929871 C -56 0.82690552616 G -57 0.789376724034 G -58 0.765472877502 A - -pH -5.80 diff --git a/train_model/shifts/R109_bmr5456.tab b/train_model/shifts/R109_bmr5456.tab deleted file mode 100644 index 076d551..0000000 --- a/train_model/shifts/R109_bmr5456.tab +++ /dev/null @@ -1,708 +0,0 @@ -DATA SEQUENCE SMDIAPDCSQPLDVILLLDGSSSFPASYFDEMKSFAKAFISKANIGRLTQVSVLQYGSITTIDVPWNVVPEKAHLLSLVDVMQREGGPSQIGDALGFAVRYLTSEMHGARPGASKAVVILVTDVSVDSVDAAADAARSNRVTVFPIGIGDRYDAAQLRILAGPAGDSNVVKLQRIEDLPTMVTLGNFLHKLCSG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -916 S CA 59.060 -916 S CB 63.660 -917 M H 8.500 -917 M CA 55.460 -917 M CB 32.260 -917 M N 121.120 -918 D H 8.140 -918 D CA 54.560 -918 D CB 41.060 -918 D N 121.190 -919 I H 7.910 -919 I CA 60.760 -919 I CB 38.660 -919 I N 119.860 -920 A H 8.210 -920 A CA 50.360 -920 A CB 18.160 -921 P CA 63.060 -921 P CB 31.660 -922 D H 8.310 -922 D CA 54.160 -922 D CB 41.060 -922 D N 120.080 -923 C H 8.580 -923 C CA 55.760 -923 C CB 40.460 -923 C N 119.550 -924 S H 8.730 -924 S CA 59.160 -924 S CB 63.860 -924 S N 119.040 -925 Q H 7.790 -925 Q CA 53.060 -925 Q CB 29.960 -926 P CA 63.660 -926 P CB 31.460 -927 L H 7.300 -927 L CA 54.560 -927 L CB 44.660 -927 L N 128.050 -928 D H 9.360 -928 D CA 53.660 -928 D CB 41.960 -928 D N 130.290 -929 V H 9.220 -929 V CA 58.860 -929 V CB 34.960 -929 V N 120.510 -930 I H 8.540 -930 I CA 59.560 -930 I CB 41.660 -930 I N 124.520 -931 L H 8.780 -931 L CA 53.560 -931 L CB 41.960 -931 L N 126.550 -932 L H 9.460 -932 L CA 53.260 -932 L CB 42.960 -932 L N 128.440 -933 L H 9.100 -933 L CA 55.360 -933 L CB 41.460 -933 L N 124.520 -934 D H 5.890 -934 D CA 53.960 -934 D N 119.700 -935 G H 7.790 -935 G CA 45.460 -935 G N 116.090 -936 S H 8.520 -936 S CA 59.460 -936 S CB 64.760 -936 S N 115.780 -937 S H 8.900 -937 S CA 59.560 -937 S CB 63.460 -937 S N 119.700 -938 S H 7.710 -938 S CA 61.460 -938 S CB 62.860 -938 S N 115.280 -939 F H 7.200 -939 F CA 55.660 -939 F CB 37.860 -940 P CA 63.260 -940 P CB 32.160 -941 A H 8.750 -941 A CA 55.760 -941 A CB 17.960 -941 A N 125.130 -942 S H 8.380 -942 S CA 61.160 -942 S CB 62.360 -942 S N 113.550 -943 Y H 8.840 -943 Y CA 60.260 -943 Y CB 37.060 -943 Y N 123.790 -944 F H 8.010 -944 F CA 61.760 -944 F CB 39.060 -944 F N 121.410 -945 D H 7.700 -945 D CA 58.260 -945 D CB 39.960 -945 D N 118.220 -946 E H 7.380 -946 E CA 58.260 -946 E CB 28.860 -946 E N 118.940 -947 M H 7.790 -947 M CA 60.160 -947 M CB 31.360 -947 M N 119.750 -948 K H 8.140 -948 K CA 60.660 -948 K N 119.810 -949 S H 8.070 -949 S CA 62.360 -949 S N 115.370 -950 F H 8.340 -950 F CA 61.060 -950 F CB 38.460 -950 F N 122.870 -951 A H 8.250 -951 A CA 55.060 -951 A CB 17.460 -951 A N 122.670 -952 K H 8.410 -952 K CA 60.660 -952 K CB 31.960 -952 K N 115.570 -953 A H 8.250 -953 A CA 55.060 -953 A CB 17.860 -953 A N 123.150 -954 F H 8.550 -954 F CA 62.160 -954 F CB 38.960 -954 F N 118.730 -955 I H 8.290 -955 I CA 65.960 -955 I CB 38.960 -955 I N 118.380 -956 S H 8.290 -956 S CA 62.960 -956 S CB 64.460 -956 S N 111.970 -957 K H 7.420 -957 K CA 56.360 -957 K CB 33.060 -957 K N 119.680 -958 A H 7.560 -958 A CA 52.160 -958 A CB 18.460 -958 A N 122.570 -959 N H 9.000 -959 N CA 51.160 -959 N CB 37.060 -959 N N 121.460 -960 I H 7.400 -960 I CA 59.560 -960 I N 121.510 -961 G H 8.200 -963 R H 8.420 -963 R CA 61.560 -963 R N 116.640 -964 L H 7.400 -964 L CA 53.660 -964 L CB 41.260 -964 L N 122.070 -965 T H 9.010 -965 T CA 63.660 -965 T CB 68.760 -965 T N 125.800 -966 Q H 9.130 -966 Q CA 55.460 -966 Q CB 31.760 -966 Q N 124.460 -967 V H 8.760 -967 V CA 60.060 -967 V CB 34.960 -967 V N 122.270 -968 S H 8.560 -968 S CA 55.760 -968 S CB 65.160 -968 S N 119.930 -969 V H 8.490 -969 V CA 61.660 -969 V CB 32.960 -969 V N 120.890 -970 L H 9.220 -970 L CA 53.560 -970 L CB 45.760 -970 L N 132.570 -971 Q H 8.470 -971 Q CA 54.560 -971 Q CB 32.760 -971 Q N 114.250 -972 Y H 7.990 -972 Y CA 54.660 -972 Y N 115.930 -973 G H 6.970 -973 G CA 45.760 -973 G N 105.820 -974 S H 8.960 -974 S CA 63.260 -974 S CB 62.560 -974 S N 124.650 -975 I H 7.650 -975 I CA 59.560 -975 I CB 41.860 -975 I N 112.360 -976 T H 8.250 -976 T CA 63.060 -976 T CB 67.660 -976 T N 122.670 -977 T H 8.660 -977 T CA 60.060 -977 T CB 70.860 -977 T N 118.830 -978 I H 8.300 -978 I CA 60.760 -978 I CB 37.860 -978 I N 122.080 -979 D H 8.080 -979 D CA 56.660 -979 D CB 42.860 -979 D N 129.140 -980 V H 8.370 -980 V CA 59.760 -980 V CB 33.460 -981 P CA 62.360 -981 P CB 33.660 -982 W H 7.620 -982 W N 114.050 -983 N H 8.580 -983 N N 114.450 -984 V H 7.630 -984 V CA 61.860 -984 V CB 32.760 -984 V N 117.700 -985 V H 7.970 -985 V CA 60.460 -985 V CB 31.960 -986 P CA 62.760 -986 P CB 29.160 -987 E H 8.220 -987 E CA 54.860 -987 E CB 31.460 -987 E N 123.460 -988 K H 9.080 -988 K CA 61.960 -988 K CB 31.960 -988 K N 126.630 -989 A H 8.940 -989 A CA 55.860 -989 A CB 17.760 -989 A N 118.820 -990 H H 7.590 -990 H CA 58.660 -990 H CB 29.960 -990 H N 116.400 -991 L H 7.910 -991 L CA 58.960 -991 L CB 42.260 -991 L N 119.380 -992 L H 8.460 -992 L CA 59.060 -992 L CB 40.360 -992 L N 116.980 -993 S H 7.550 -993 S CA 61.760 -993 S CB 62.960 -993 S N 114.200 -994 L H 7.510 -994 L CA 57.060 -994 L CB 41.960 -994 L N 121.210 -995 V H 7.700 -995 V CA 65.760 -995 V CB 30.860 -995 V N 119.370 -996 D H 7.890 -996 D CA 58.260 -996 D CB 41.460 -996 D N 117.130 -997 V H 6.850 -997 V CA 61.960 -997 V CB 31.460 -997 V N 108.480 -998 M H 7.680 -998 M CA 57.960 -998 M CB 34.460 -998 M N 121.320 -999 Q H 8.700 -999 Q CA 53.360 -999 Q CB 31.560 -999 Q N 120.560 -1000 R H 8.410 -1000 R CA 56.960 -1000 R CB 29.260 -1000 R N 126.040 -1001 E H 9.150 -1001 E CA 58.460 -1001 E N 128.920 -1002 G H 8.530 -1002 G CA 44.660 -1002 G N 110.110 -1003 G H 8.250 -1003 G CA 44.260 -1004 P CA 61.960 -1004 P CB 32.960 -1005 S H 8.350 -1005 S CA 57.560 -1005 S CB 62.960 -1005 S N 112.220 -1006 Q H 8.080 -1006 Q CA 54.360 -1006 Q CB 27.460 -1006 Q N 129.140 -1007 I H 7.740 -1007 I CA 65.360 -1007 I N 122.180 -1008 G H 10.390 -1008 G CA 47.660 -1008 G N 114.150 -1009 D H 9.070 -1009 D CA 57.560 -1009 D CB 42.460 -1009 D N 124.960 -1010 A H 7.590 -1010 A CA 54.660 -1010 A CB 20.760 -1010 A N 120.370 -1011 L H 8.890 -1011 L CA 57.260 -1011 L N 118.200 -1012 G H 8.450 -1012 G CA 47.260 -1012 G N 106.790 -1013 F H 8.310 -1013 F CA 61.560 -1013 F CB 38.660 -1013 F N 123.520 -1014 A H 8.890 -1014 A CA 55.460 -1014 A CB 18.460 -1014 A N 122.480 -1015 V H 8.690 -1015 V CA 67.760 -1015 V CB 30.960 -1015 V N 116.830 -1016 R H 7.520 -1016 R CA 60.060 -1016 R CB 29.360 -1016 R N 119.760 -1017 Y H 8.430 -1017 Y CA 61.160 -1017 Y CB 37.560 -1017 Y N 121.960 -1018 L H 8.320 -1018 L CA 56.960 -1018 L CB 43.960 -1018 L N 117.230 -1019 T H 7.420 -1019 T CA 60.760 -1019 T CB 70.160 -1019 T N 105.120 -1020 S H 7.310 -1020 S CA 57.160 -1020 S CB 62.460 -1020 S N 116.180 -1021 E H 9.020 -1021 E CA 58.360 -1021 E CB 29.060 -1021 E N 130.340 -1022 M H 8.410 -1022 M CA 57.560 -1022 M CB 31.960 -1022 M N 117.610 -1023 H H 7.320 -1023 H CA 57.460 -1023 H N 114.910 -1024 G H 7.780 -1024 G CA 45.260 -1024 G N 105.860 -1025 A H 7.380 -1025 A CA 51.660 -1025 A CB 17.460 -1025 A N 124.030 -1026 R H 9.010 -1026 R CA 54.060 -1026 R CB 30.060 -1027 P CA 63.960 -1028 G H 8.690 -1028 G CA 45.060 -1028 G N 108.490 -1029 A H 7.110 -1029 A CA 51.660 -1029 A CB 19.360 -1029 A N 121.900 -1030 S H 8.320 -1030 S CA 60.060 -1030 S CB 63.760 -1030 S N 117.370 -1031 K H 8.680 -1031 K CA 54.260 -1031 K CB 35.960 -1031 K N 121.630 -1032 A H 8.970 -1032 A CA 51.060 -1032 A CB 23.460 -1032 A N 125.410 -1033 V H 8.830 -1033 V CA 60.060 -1033 V CB 35.460 -1033 V N 118.000 -1034 V H 9.210 -1034 V CA 60.960 -1034 V CB 32.560 -1034 V N 129.260 -1035 I H 8.410 -1035 I CA 57.960 -1035 I CB 41.460 -1035 I N 124.190 -1036 L H 8.310 -1036 L CA 53.960 -1036 L CB 41.760 -1036 L N 127.970 -1037 V H 9.150 -1037 V CA 63.660 -1037 V CB 34.960 -1037 V N 123.790 -1038 T H 8.430 -1038 T CA 61.460 -1038 T CB 70.660 -1038 T N 114.260 -1039 D H 8.180 -1039 D CA 51.960 -1039 D CB 44.860 -1039 D N 125.210 -1040 V H 9.360 -1040 V CA 62.360 -1040 V CB 32.660 -1040 V N 120.520 -1041 S H 8.960 -1041 S CA 58.960 -1041 S CB 62.960 -1041 S N 119.890 -1042 V H 8.850 -1042 V CA 62.960 -1042 V CB 31.460 -1042 V N 122.470 -1043 D H 8.390 -1043 D CA 50.960 -1043 D CB 42.260 -1043 D N 119.970 -1044 S H 8.200 -1044 S CA 57.960 -1044 S CB 63.460 -1044 S N 113.600 -1045 V H 8.720 -1045 V CA 61.560 -1045 V CB 31.960 -1045 V N 117.400 -1046 D H 8.170 -1046 D CA 58.060 -1046 D CB 40.060 -1046 D N 120.470 -1047 A H 8.490 -1047 A CA 55.260 -1047 A CB 17.260 -1047 A N 122.290 -1048 A H 8.620 -1048 A CA 54.860 -1048 A CB 19.260 -1048 A N 124.000 -1049 A H 8.160 -1049 A CA 55.260 -1049 A CB 18.860 -1049 A N 120.020 -1050 D H 8.120 -1050 D CA 57.360 -1050 D CB 40.960 -1050 D N 119.850 -1051 A H 8.340 -1051 A CA 54.960 -1051 A CB 16.960 -1051 A N 124.470 -1052 A H 8.370 -1052 A CA 55.960 -1052 A CB 16.460 -1052 A N 121.270 -1053 R H 7.760 -1053 R CA 59.660 -1053 R CB 29.460 -1053 R N 118.930 -1054 S H 8.840 -1054 S CA 61.660 -1054 S CB 62.960 -1054 S N 116.030 -1055 N H 7.480 -1055 N CA 54.060 -1055 N CB 40.160 -1055 N N 116.860 -1056 R H 7.890 -1056 R CA 57.560 -1056 R CB 26.460 -1056 R N 114.060 -1057 V H 8.390 -1057 V CA 61.460 -1057 V CB 32.260 -1057 V N 119.010 -1058 T H 8.280 -1058 T CA 63.460 -1058 T CB 68.760 -1058 T N 126.120 -1059 V H 8.440 -1059 V CA 61.260 -1059 V N 127.910 -1060 F H 9.240 -1060 F CA 54.960 -1061 P CA 60.760 -1061 P CB 32.460 -1062 I H 9.040 -1062 I CA 59.360 -1062 I N 125.030 -1063 G H 8.980 -1063 G CA 44.560 -1063 G N 114.040 -1064 I H 8.110 -1064 I CA 59.960 -1064 I N 124.210 -1065 G H 8.570 -1065 G CA 45.560 -1065 G N 114.130 -1066 D H 8.180 -1066 D CA 53.660 -1066 D CB 41.860 -1066 D N 118.220 -1067 R H 9.380 -1067 R CA 56.560 -1067 R CB 31.460 -1067 R N 119.020 -1068 Y H 6.290 -1068 Y CA 56.260 -1068 Y CB 32.060 -1068 Y N 112.030 -1069 D H 9.190 -1069 D CA 52.560 -1069 D CB 42.960 -1069 D N 121.050 -1070 A H 9.160 -1070 A CA 55.760 -1070 A CB 18.260 -1070 A N 129.970 -1071 A H 8.400 -1071 A CA 55.260 -1071 A CB 17.760 -1071 A N 120.590 -1072 Q H 7.870 -1072 Q CA 59.360 -1072 Q CB 28.260 -1072 Q N 118.230 -1073 L H 7.690 -1073 L CA 58.660 -1073 L CB 40.360 -1073 L N 115.950 -1074 R H 7.400 -1074 R CA 59.760 -1074 R CB 29.660 -1074 R N 116.070 -1075 I H 7.680 -1075 I CA 64.660 -1075 I CB 37.460 -1075 I N 120.210 -1076 L H 7.870 -1076 L CA 58.160 -1076 L CB 42.160 -1076 L N 118.230 -1077 A H 7.230 -1077 A CA 52.960 -1077 A N 115.630 -1078 G H 7.670 -1078 G CA 45.060 -1079 P CA 64.860 -1079 P CB 31.460 -1080 A H 7.880 -1080 A CA 53.160 -1080 A N 119.320 -1081 G H 7.720 -1081 G CA 45.960 -1081 G N 105.320 -1082 D H 8.590 -1082 D CA 57.260 -1082 D CB 40.960 -1082 D N 121.190 -1083 S H 9.160 -1083 S CA 61.260 -1083 S CB 63.060 -1083 S N 113.570 -1084 N H 7.720 -1084 N CA 52.260 -1084 N CB 39.460 -1084 N N 119.240 -1085 V H 7.130 -1085 V CA 62.260 -1085 V CB 32.860 -1085 V N 118.270 -1086 V H 8.380 -1086 V CA 61.560 -1086 V CB 33.960 -1086 V N 129.420 -1087 K H 8.380 -1087 K CA 55.260 -1087 K CB 33.260 -1087 K N 126.090 -1088 L H 9.040 -1088 L CA 52.960 -1088 L CB 43.660 -1088 L N 123.300 -1089 Q H 9.230 -1089 Q CA 58.560 -1089 Q CB 29.360 -1089 Q N 124.290 -1090 R H 7.680 -1090 R CA 53.760 -1090 R CB 31.960 -1090 R N 113.600 -1091 I H 8.490 -1091 I CA 60.960 -1091 I CB 37.460 -1091 I N 123.270 -1092 E H 9.360 -1092 E CA 59.760 -1092 E CB 27.760 -1092 E N 120.900 -1093 D H 7.400 -1093 D CA 54.960 -1093 D CB 41.360 -1093 D N 116.070 -1094 L H 7.950 -1094 L CA 59.460 -1094 L CB 39.160 -1095 P CA 66.760 -1095 P CB 30.160 -1096 T H 6.910 -1096 T CA 63.660 -1096 T CB 68.760 -1096 T N 107.160 -1097 M H 7.750 -1097 M CA 58.360 -1097 M CB 32.760 -1097 M N 119.920 -1098 V H 7.470 -1098 V CA 62.760 -1098 V CB 32.060 -1098 V N 111.880 -1099 T H 7.780 -1099 T CA 63.760 -1099 T CB 69.460 -1099 T N 111.140 -1100 L H 7.880 -1100 L CA 55.560 -1100 L N 121.810 -1101 G H 7.900 -1101 G N 108.630 -1102 N H 8.800 -1104 F H 8.580 -1104 F CA 61.260 -1104 F CB 38.960 -1104 F N 123.050 -1105 L H 7.820 -1105 L CA 57.860 -1105 L CB 40.460 -1105 L N 117.820 -1106 H H 7.990 -1106 H CA 58.660 -1106 H CB 29.060 -1106 H N 115.930 -1107 K H 7.740 -1107 K CA 58.860 -1107 K CB 31.960 -1107 K N 119.570 -1108 L H 7.160 -1108 L CA 56.260 -1108 L CB 41.260 -1108 L N 117.830 -1109 C H 7.750 -1109 C CA 55.660 -1109 C CB 41.660 -1109 C N 112.180 -1110 S H 7.860 -1110 S CA 58.860 -1110 S N 115.170 -1111 G H 7.830 - -S2 - -pH -6.00 diff --git a/train_model/shifts/R110_bmr4174.tab b/train_model/shifts/R110_bmr4174.tab deleted file mode 100644 index 6a4e2e9..0000000 --- a/train_model/shifts/R110_bmr4174.tab +++ /dev/null @@ -1,548 +0,0 @@ -DATA SEQUENCE DQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTD - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -2 D HA 4.570 -2 D HB2 2.670 -2 D HB3 2.560 -2 D N 120.200 -3 Q HA 4.380 -3 Q HB2 2.080 -3 Q HB3 1.930 -3 Q HE21 7.540 -3 Q HE22 6.840 -3 Q HG2 2.310 -3 Q HG3 2.310 -3 Q H 8.180 -3 Q N 118.500 -3 Q NE2 112.400 -4 L HA 4.590 -4 L HB2 1.700 -4 L HB3 1.390 -4 L HD1 0.900 -4 L HD2 0.860 -4 L HG 1.680 -4 L H 8.290 -4 L N 122.100 -5 T HA 4.420 -5 T HB 4.760 -5 T HG1 5.610 -5 T HG2 1.290 -5 T H 8.760 -5 T N 113.100 -6 E HA 3.910 -6 E HB2 2.010 -6 E HB3 2.010 -6 E HG2 2.370 -6 E HG3 2.300 -6 E H 9.010 -6 E N 120.500 -7 E HA 4.010 -7 E HB2 2.000 -7 E HB3 1.890 -7 E HG2 2.330 -7 E HG3 2.240 -7 E H 8.690 -7 E N 119.600 -8 Q HA 3.740 -8 Q HB2 2.000 -8 Q HB3 1.360 -8 Q HE21 6.690 -8 Q HE22 7.580 -8 Q HG2 2.260 -8 Q HG3 2.220 -8 Q H 7.700 -8 Q N 120.700 -8 Q NE2 111.000 -9 I HA 3.430 -9 I HB 1.810 -9 I HD1 0.780 -9 I HG12 1.760 -9 I HG13 0.910 -9 I HG2 1.090 -9 I H 8.240 -9 I N 118.700 -10 A HA 4.120 -10 A HB 1.480 -10 A H 7.920 -10 A N 120.600 -11 E HA 4.110 -11 E HB2 2.070 -11 E HB3 1.990 -11 E HG2 2.400 -11 E HG3 2.170 -11 E H 7.770 -11 E N 120.400 -12 F HA 4.910 -12 F HB2 3.600 -12 F HB3 3.490 -12 F HD1 7.070 -12 F HD2 7.070 -12 F HE1 7.250 -12 F HE2 7.250 -12 F H 8.700 -12 F HZ 7.210 -12 F N 120.500 -13 K HA 3.790 -13 K HB2 1.820 -13 K HB3 1.930 -13 K HD2 1.300 -13 K HD3 1.220 -13 K HE2 2.640 -13 K HE3 2.640 -13 K HG2 1.120 -13 K HG3 0.770 -13 K H 9.300 -13 K N 122.100 -14 E HA 4.010 -14 E HB2 2.160 -14 E HB3 2.160 -14 E HG2 2.340 -14 E HG3 2.280 -14 E H 8.100 -14 E N 120.800 -15 A HA 4.310 -15 A HB 1.700 -15 A H 7.710 -15 A N 121.200 -16 F HA 3.680 -16 F HB2 2.910 -16 F HB3 3.210 -16 F HD1 6.540 -16 F HD2 6.540 -16 F HE1 6.840 -16 F HE2 6.840 -16 F H 8.570 -16 F HZ 7.380 -16 F N 117.800 -17 S HA 4.200 -17 S HB2 4.000 -17 S HB3 4.000 -17 S H 8.520 -17 S N 111.800 -18 L HA 3.880 -18 L HB2 1.680 -18 L HB3 1.290 -18 L HD1 0.800 -18 L HD2 0.710 -18 L HG 1.340 -18 L H 7.510 -18 L N 121.400 -19 F HA 4.260 -19 F HB2 3.000 -19 F HB3 2.370 -19 F HD1 7.400 -19 F HD2 7.400 -19 F HE1 7.320 -19 F HE2 7.320 -19 F H 7.110 -19 F HZ 7.190 -19 F N 114.000 -20 D HA 5.150 -20 D HB2 2.750 -20 D HB3 1.980 -20 D H 7.610 -20 D N 122.500 -21 K HA 3.950 -21 K HB2 1.830 -21 K HB3 1.830 -21 K HD2 1.660 -21 K HD3 1.660 -21 K HE2 2.980 -21 K HE3 2.980 -21 K HG2 1.470 -21 K HG3 1.400 -21 K H 7.760 -21 K N 123.100 -22 D HA 4.510 -22 D HB2 2.960 -22 D HB3 2.620 -22 D H 8.070 -22 D N 114.400 -23 G HA2 3.840 -23 G HA3 3.840 -23 G H 7.720 -23 G N 108.800 -24 D HA 4.590 -24 D HB2 3.020 -24 D HB3 2.480 -24 D H 8.290 -24 D N 118.600 -25 G HA2 4.400 -25 G HA3 3.720 -25 G H 10.630 -25 G N 114.400 -26 T HA 5.510 -26 T HB 3.910 -26 T HG2 1.150 -26 T H 8.220 -26 T N 114.100 -27 I HA 5.010 -27 I HB 1.990 -27 I HD1 0.220 -27 I HG12 1.150 -27 I HG13 0.840 -27 I HG2 0.040 -27 I H 9.060 -27 I N 121.700 -28 T HA 5.170 -28 T HB 4.690 -28 T HG2 1.270 -28 T H 8.300 -28 T N 110.500 -29 T HA 3.740 -29 T HB 4.200 -29 T HG2 1.080 -29 T H 8.220 -29 T N 111.900 -30 K HA 4.110 -30 K HB2 1.810 -30 K HB3 1.810 -30 K HD2 1.670 -30 K HD3 1.670 -30 K HE2 2.980 -30 K HE3 2.980 -30 K HG2 1.490 -30 K HG3 1.490 -30 K H 7.660 -30 K N 119.700 -31 E HA 4.210 -31 E HB2 2.140 -31 E HB3 1.810 -31 E HG2 2.320 -31 E HG3 2.320 -31 E H 7.490 -31 E N 118.300 -32 L HA 3.740 -32 L HB2 1.950 -32 L HB3 1.350 -32 L HD1 1.010 -32 L HD2 0.900 -32 L HG 1.510 -32 L H 7.560 -32 L N 120.800 -33 G HA2 3.840 -33 G HA3 3.460 -33 G H 8.640 -33 G N 105.900 -34 T HA 3.730 -34 T HB 3.850 -34 T HG2 1.050 -34 T H 7.480 -34 T N 117.400 -35 V HA 3.210 -35 V HB 1.840 -35 V HG1 0.660 -35 V HG2 0.470 -35 V H 7.890 -35 V N 123.100 -36 M HA 3.980 -36 M HB2 2.060 -36 M HB3 1.840 -36 M HG2 2.690 -36 M HG3 2.510 -36 M H 8.380 -36 M N 118.600 -37 R HA 4.650 -37 R HB2 1.860 -37 R HB3 1.860 -37 R HD2 3.250 -37 R HD3 3.070 -37 R HG2 1.800 -37 R HG3 1.800 -37 R H 8.390 -37 R N 119.600 -38 S HA 4.410 -38 S HB2 4.220 -38 S HB3 4.170 -38 S HG 5.860 -38 S H 8.040 -38 S N 119.400 -39 L HA 4.590 -39 L HB2 1.910 -39 L HB3 1.910 -39 L HD1 1.140 -39 L HD2 1.040 -39 L HG 1.870 -39 L H 7.320 -39 L N 121.300 -40 G HA2 4.250 -40 G HA3 3.810 -40 G H 7.930 -40 G N 107.600 -41 Q HA 4.420 -41 Q HB2 2.060 -41 Q HB3 1.560 -41 Q HE21 6.630 -41 Q HE22 7.490 -41 Q HG2 2.190 -41 Q HG3 2.190 -41 Q H 7.750 -41 Q NE2 111.000 -42 N HA 5.140 -42 N HB2 2.730 -42 N HB3 2.500 -42 N HD21 6.710 -42 N HD22 7.500 -42 N H 8.650 -42 N N 116.900 -42 N ND2 112.100 -43 P HA 4.700 -43 P HB2 2.070 -43 P HB3 2.070 -43 P HD2 3.640 -43 P HD3 3.280 -43 P HG2 1.920 -43 P HG3 1.920 -44 T HA 4.390 -44 T HB 4.700 -44 T HG1 5.710 -44 T HG2 1.340 -44 T H 8.730 -44 T N 113.400 -45 E HA 3.970 -45 E HB2 2.020 -45 E HB3 2.020 -45 E HG2 2.340 -45 E HG3 2.290 -45 E H 8.840 -45 E N 120.900 -46 A HA 4.080 -46 A HB 1.360 -46 A H 8.310 -46 A N 121.200 -47 E HA 4.000 -47 E HB2 2.250 -47 E HB3 1.850 -47 E HG2 2.330 -47 E HG3 2.330 -47 E H 7.730 -47 E N 119.300 -48 L HA 4.030 -48 L HB2 1.720 -48 L HB3 1.570 -48 L HD1 0.800 -48 L HD2 0.800 -48 L HG 1.600 -48 L H 8.370 -48 L N 120.500 -49 Q HA 3.870 -49 Q HB2 2.130 -49 Q HB3 2.130 -49 Q HE21 6.870 -49 Q HE22 7.470 -49 Q HG2 2.400 -49 Q HG3 2.400 -49 Q H 8.070 -49 Q N 117.800 -49 Q NE2 113.300 -50 D HA 4.410 -50 D HB2 2.760 -50 D HB3 2.660 -50 D H 7.830 -50 D N 119.300 -51 M HA 4.020 -51 M HB2 2.270 -51 M HB3 2.040 -51 M HG2 2.800 -51 M HG3 2.550 -51 M H 7.940 -51 M N 119.400 -52 I HA 3.460 -52 I HB 1.850 -52 I HD1 1.750 -52 I HG12 0.900 -52 I HG13 0.780 -52 I HG2 0.890 -52 I H 8.350 -52 I N 119.600 -53 N HA 4.360 -53 N HB2 2.930 -53 N HB3 2.800 -53 N HD21 6.910 -53 N HD22 7.770 -53 N H 8.340 -53 N N 117.700 -53 N ND2 111.700 -54 E HA 4.110 -54 E HB2 2.090 -54 E HB3 2.090 -54 E HG2 2.380 -54 E HG3 2.170 -54 E H 7.490 -54 E N 117.300 -55 V HA 4.380 -55 V HB 2.240 -55 V HG1 0.950 -55 V HG2 0.990 -55 V H 7.640 -55 V N 112.800 -56 D HA 5.190 -56 D HB2 2.820 -56 D HB3 2.270 -56 D H 8.420 -56 D N 122.900 -57 A HA 4.120 -57 A HB 1.440 -57 A H 7.860 -57 A N 125.600 -58 D HA 4.490 -58 D HB2 2.830 -58 D HB3 2.680 -58 D H 8.290 -58 D N 114.000 -59 G HA2 3.910 -59 G HA3 3.810 -59 G H 7.840 -59 G N 108.900 -60 N HA 4.660 -60 N HB2 2.930 -60 N HB3 2.790 -60 N H 8.780 -60 N N 119.000 -60 N ND2 114.500 -61 G HA2 4.100 -61 G HA3 3.780 -61 G H 10.420 -61 G N 112.100 -62 T HA 5.040 -62 T HB 4.120 -62 T HG2 1.050 -62 T H 7.440 -62 T N 109.000 -63 I HA 4.710 -63 I HB 1.780 -63 I HD1 0.840 -63 I HG12 1.500 -63 I HG13 1.080 -63 I HG2 1.020 -63 I H 9.160 -63 I N 122.100 -64 D HA 5.750 -64 D HB2 3.050 -64 D HB3 2.760 -65 F HA 3.720 -65 F HB2 2.260 -65 F HB3 2.900 -65 F HD1 6.540 -65 F HD2 6.540 -65 F HE1 7.160 -65 F HE2 7.160 -65 F H 8.650 -65 F HZ 7.330 -65 F N 119.100 -66 P HA 3.840 -66 P HB2 2.230 -66 P HB3 1.890 -66 P HD2 3.780 -66 P HD3 3.780 -66 P HG2 2.170 -66 P HG3 2.170 -67 E HA 3.970 -67 E HB2 2.600 -67 E HB3 1.810 -67 E HG2 2.300 -67 E HG3 2.010 -67 E H 7.980 -67 E N 117.700 -68 F HA 4.060 -68 F HB2 3.240 -68 F HB3 3.050 -68 F HD1 6.930 -68 F HD2 6.930 -68 F HE1 7.110 -68 F HE2 7.110 -68 F H 8.430 -68 F HZ 6.970 -68 F N 122.500 -69 L HA 3.290 -69 L HB2 1.370 -69 L HB3 1.200 -69 L HD1 0.730 -69 L HD2 0.690 -69 L HG 0.950 -69 L H 8.430 -69 L N 119.100 -70 T HA 3.750 -70 T HB 4.240 -70 T HG2 1.160 -70 T H 7.730 -70 T N 115.800 -71 M HA 3.930 -71 M HB2 2.030 -71 M HB3 1.930 -71 M HG2 2.560 -71 M HG3 2.360 -71 M H 7.710 -71 M N 121.300 -72 M HA 4.020 -72 M HB2 1.410 -72 M HB3 1.230 -72 M HG2 1.140 -72 M HG3 0.860 -72 M H 8.000 -72 M N 117.900 -73 A HA 3.960 -73 A HB 1.400 -73 A H 8.300 -73 A N 121.600 -74 R HA 4.030 -74 R HB2 1.890 -74 R HB3 1.890 -74 R HD2 3.130 -74 R HD3 3.130 -74 R HG2 1.760 -74 R HG3 1.620 -74 R H 7.450 -74 R N 116.700 -75 K HA 4.200 -75 K HB2 1.890 -75 K HB3 1.760 -75 K HD2 1.660 -75 K HD3 1.570 -75 K HE2 2.920 -75 K HE3 2.820 -75 K HG2 1.410 -75 K HG3 1.410 -75 K H 7.720 -75 K N 118.600 -76 M HA 4.340 -76 M HB2 2.180 -76 M HB3 2.020 -76 M HG2 2.630 -76 M HG3 2.630 -76 M H 7.890 -76 M N 117.600 -77 K HA 4.290 -77 K HB2 1.840 -77 K HB3 1.840 -77 K HD2 1.660 -77 K HD3 1.660 -77 K HE2 2.980 -77 K HE3 2.980 -77 K HG2 1.470 -77 K HG3 1.470 -77 K H 7.670 -77 K N 120.400 -78 D HA 4.690 -78 D HB2 2.780 -78 D HB3 2.640 -78 D H 8.200 -78 D N 121.500 -79 T HA 4.360 -79 T HB 4.300 -79 T HG2 1.190 -79 T H 7.950 -80 D HA 4.390 -80 D HB2 2.670 -80 D HB3 2.570 -80 D H 8.030 - -S2 -6 0.892378972549 E -28 0.959634535786 T -71 0.913306824944 M - -pH -7.20 diff --git a/train_model/shifts/R111_bmr6575.tab b/train_model/shifts/R111_bmr6575.tab deleted file mode 100644 index 3f377c8..0000000 --- a/train_model/shifts/R111_bmr6575.tab +++ /dev/null @@ -1,895 +0,0 @@ -DATA SEQUENCE REWYYGNVTRHQAECALNERGVEGDFLIRDSESSPSDFSVSLKASGKNKHFKVQLVDNVYCIGRFHTMDELVEHYKKAPIFTSHGEKLYLVRALQ - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -283 R CA 54.090 -283 R CB 30.480 -284 E H 8.860 -284 E C 175.390 -284 E CA 58.630 -284 E CB 28.920 -284 E CG 35.870 -284 E N 122.240 -285 W H 6.130 -285 W HA 4.480 -285 W HB2 2.710 -285 W HB3 3.460 -285 W C 176.310 -285 W CA 53.690 -285 W CB 31.120 -285 W N 109.780 -286 Y H 7.510 -286 Y HA 5.270 -286 Y HB2 2.510 -286 Y HB3 2.770 -286 Y C 174.470 -286 Y CA 57.080 -286 Y CB 37.140 -286 Y N 121.940 -287 Y H 9.230 -287 Y HA 4.160 -287 Y HB2 2.640 -287 Y HB3 2.910 -287 Y CA 57.840 -287 Y CB 39.840 -287 Y N 130.380 -288 G HA2 3.520 -288 G HA3 3.320 -288 G C 174.090 -288 G CA 46.620 -289 N H 8.510 -289 N HA 4.710 -289 N HB2 2.740 -289 N C 175.300 -289 N CA 53.340 -289 N CB 36.890 -289 N N 123.780 -290 V H 7.300 -290 V HA 4.460 -290 V HB 1.950 -290 V HG1 0.890 -290 V HG2 0.690 -290 V C 176.000 -290 V CA 60.080 -290 V CB 33.670 -290 V CG1 21.800 -290 V CG2 20.210 -290 V N 117.640 -291 T H 8.510 -291 T HA 4.140 -291 T HB 4.670 -291 T HG2 1.200 -291 T C 174.960 -291 T CA 60.700 -291 T CB 71.130 -291 T CG2 21.790 -291 T N 114.840 -292 R H 8.970 -292 R HA 3.400 -292 R HB2 1.730 -292 R HB3 1.540 -292 R HG2 0.370 -292 R HG3 1.100 -292 R HD2 2.760 -292 R C 178.070 -292 R CA 60.770 -292 R CB 30.080 -292 R CG 27.160 -292 R CD 43.100 -292 R N 122.490 -293 H H 8.620 -293 H HA 4.170 -293 H HB2 2.840 -293 H HB3 3.000 -293 H C 178.230 -293 H CA 59.650 -293 H CB 30.240 -293 H N 116.960 -294 Q H 7.940 -294 Q HA 3.680 -294 Q HB2 2.180 -294 Q HG2 2.240 -294 Q C 179.580 -294 Q CA 59.040 -294 Q CB 28.790 -294 Q CG 34.750 -294 Q N 119.090 -295 A H 8.560 -295 A HA 3.630 -295 A HB 1.280 -295 A C 178.480 -295 A CA 54.800 -295 A CB 18.450 -295 A N 122.820 -296 E H 8.230 -296 E HA 3.570 -296 E HB2 1.990 -296 E HG2 2.660 -296 E C 178.090 -296 E CA 60.360 -296 E CB 28.560 -296 E CG 37.170 -296 E N 116.360 -297 C H 7.810 -297 C HA 3.880 -297 C HB2 2.690 -297 C C 176.660 -297 C CA 63.420 -297 C CB 26.290 -297 C N 115.430 -298 A H 7.700 -298 A HA 3.890 -298 A HB 1.130 -298 A C 179.520 -298 A CA 55.250 -298 A CB 17.470 -298 A N 122.210 -299 L H 8.060 -299 L HA 3.550 -299 L HB2 1.040 -299 L HB3 1.690 -299 L HG 1.480 -299 L HD1 0.300 -299 L HD2 0.560 -299 L C 179.770 -299 L CA 57.780 -299 L CB 41.170 -299 L CG 26.390 -299 L CD1 24.810 -299 L CD2 22.960 -299 L N 117.250 -300 N H 8.390 -300 N HA 4.190 -300 N HB2 2.840 -300 N C 177.860 -300 N CA 55.120 -300 N CB 37.250 -300 N N 117.240 -301 E H 8.240 -301 E HA 4.020 -301 E HB2 1.980 -301 E HG2 2.130 -301 E HG3 2.330 -301 E C 178.490 -301 E CA 58.770 -301 E CB 30.480 -301 E CG 36.470 -301 E N 119.320 -302 R H 7.880 -302 R HA 4.580 -302 R HB2 1.440 -302 R HB3 1.710 -302 R C 176.560 -302 R CA 55.720 -302 R CB 32.480 -302 R CG 26.920 -302 R CD 43.420 -302 R N 112.800 -303 G H 7.790 -303 G HA2 4.680 -303 G HA3 3.450 -303 G C 173.730 -303 G CA 45.310 -303 G N 109.550 -304 V H 8.930 -304 V HA 4.300 -304 V HB 2.040 -304 V HG1 0.820 -304 V HG2 0.760 -304 V C 174.980 -304 V CA 59.490 -304 V CB 34.330 -304 V CG1 21.190 -304 V CG2 19.350 -304 V N 119.690 -305 E H 8.410 -305 E HA 4.080 -305 E HB2 1.580 -305 E C 177.890 -305 E CA 59.350 -305 E CB 36.210 -305 E CG 36.210 -305 E N 121.360 -306 G H 8.580 -306 G HA2 4.460 -306 G HA3 3.800 -306 G C 174.150 -306 G CA 45.330 -306 G N 115.380 -307 D H 8.600 -307 D HA 6.050 -307 D HB2 2.160 -307 D HB3 2.740 -307 D C 176.530 -307 D CA 53.780 -307 D CB 41.330 -307 D N 124.980 -308 F H 8.400 -308 F HA 5.920 -308 F HB2 2.820 -308 F HB3 2.750 -308 F C 172.190 -308 F CA 54.880 -308 F CB 45.050 -308 F N 115.190 -309 L H 9.010 -309 L HA 4.790 -309 L HB2 1.170 -309 L HB3 1.310 -309 L HG 1.480 -309 L HD1 0.450 -309 L HD2 0.150 -309 L C 174.470 -309 L CA 53.890 -309 L CB 45.740 -309 L CG 25.100 -309 L CD1 25.290 -309 L CD2 26.650 -309 L N 115.420 -310 I H 9.360 -310 I HA 5.330 -310 I HB 2.270 -310 I HG12 1.190 -310 I HG13 1.600 -310 I HG2 0.960 -310 I HD1 0.400 -310 I C 173.790 -310 I CA 60.440 -310 I CB 38.490 -310 I CG1 29.470 -310 I CG2 17.950 -310 I CD1 12.710 -310 I N 121.400 -311 R H 9.260 -311 R HA 5.450 -311 R HB2 2.240 -311 R HB3 1.220 -311 R HG2 1.630 -311 R HG3 1.410 -311 R HD2 3.170 -311 R HD3 2.300 -311 R C 174.290 -311 R CA 52.350 -311 R CB 34.570 -311 R CG 26.430 -311 R CD 43.730 -311 R N 124.230 -312 D H 8.480 -312 D HA 4.610 -312 D HB2 2.320 -312 D HB3 2.680 -312 D C 176.170 -312 D CA 54.550 -312 D CB 40.270 -312 D N 123.420 -313 S H 7.860 -313 S HA 4.340 -313 S HB2 3.730 -313 S HB3 3.460 -313 S C 175.910 -313 S CA 57.380 -313 S CB 63.630 -313 S N 116.400 -314 E H 9.540 -314 E HA 4.040 -314 E HB2 2.010 -314 E C 177.800 -314 E CA 58.020 -314 E CB 30.340 -314 E CG 36.900 -314 E N 128.150 -315 S H 8.270 -315 S HA 4.210 -315 S HB2 3.710 -315 S C 175.020 -315 S CA 59.340 -315 S CB 63.680 -315 S N 113.200 -316 S H 7.360 -316 S HA 4.800 -316 S HB2 3.730 -316 S HB3 3.640 -316 S CA 54.520 -316 S CB 63.850 -316 S N 116.990 -317 P HA 4.060 -317 P HB2 1.930 -317 P HB3 1.630 -317 P HG2 1.460 -317 P HD2 3.620 -317 P HD3 3.420 -317 P C 176.800 -317 P CA 62.420 -317 P CB 31.960 -317 P CG 26.830 -317 P CD 50.610 -318 S H 8.000 -318 S HA 4.260 -318 S HB2 3.820 -318 S HB3 3.990 -318 S C 172.640 -318 S CA 59.720 -318 S CB 63.550 -318 S N 112.730 -319 D H 7.380 -319 D HA 5.170 -319 D HB2 2.570 -319 D HB3 2.900 -319 D C 175.230 -319 D CA 53.480 -319 D CB 42.980 -319 D N 119.880 -320 F H 8.910 -320 F HA 5.290 -320 F HB2 2.500 -320 F HB3 3.170 -320 F C 175.140 -320 F CA 56.580 -320 F CB 43.940 -320 F N 117.020 -321 S H 9.440 -321 S HA 5.520 -321 S HB2 3.350 -321 S HB3 3.540 -321 S C 173.420 -321 S CA 57.710 -321 S CB 65.930 -321 S N 115.940 -322 V H 9.300 -322 V HA 4.680 -322 V HB 2.050 -322 V HG1 0.650 -322 V C 175.920 -322 V CA 60.840 -322 V CB 33.240 -322 V CG1 21.240 -322 V CG2 19.780 -322 V N 125.300 -323 S H 9.340 -323 S HA 5.200 -323 S HB2 3.340 -323 S C 171.350 -323 S CA 58.430 -323 S CB 65.200 -323 S N 124.770 -324 L H 8.940 -324 L HA 4.960 -324 L HB2 0.970 -324 L HB3 1.600 -324 L HG 0.610 -324 L HD1 0.740 -324 L C 174.480 -324 L CA 52.980 -324 L CB 48.650 -324 L CG 27.320 -324 L CD1 24.070 -324 L N 127.010 -325 K H 8.830 -325 K HA 4.660 -325 K HB2 2.120 -325 K C 174.980 -325 K CA 55.670 -325 K CB 32.510 -325 K CG 25.160 -325 K CD 28.930 -325 K CE 42.610 -325 K N 121.830 -326 A H 8.410 -326 A HA 4.710 -326 A HB 1.230 -326 A C 175.740 -326 A CA 50.820 -326 A CB 21.850 -326 A N 133.380 -327 S H 9.140 -327 S HA 4.020 -327 S HB2 3.740 -327 S HB3 3.840 -327 S C 175.980 -327 S CA 58.930 -327 S CB 62.230 -327 S N 117.850 -328 G H 8.840 -328 G HA2 4.050 -328 G HA3 3.470 -328 G C 173.520 -328 G CA 45.940 -328 G N 113.160 -329 K H 7.460 -329 K HA 4.320 -329 K HB2 1.560 -329 K HB3 1.750 -329 K HG2 1.200 -329 K HD2 1.540 -329 K HE2 2.840 -329 K C 174.140 -329 K CA 54.990 -329 K CB 34.470 -329 K CG 23.820 -329 K CD 29.000 -329 K CE 41.910 -329 K N 120.010 -330 N H 8.510 -330 N HA 5.010 -330 N HB2 1.880 -330 N HB3 2.460 -330 N C 174.550 -330 N CA 52.930 -330 N CB 39.030 -330 N N 118.470 -331 K H 8.540 -331 K HA 4.120 -331 K HB2 1.020 -331 K HG2 0.860 -331 K HD2 0.960 -331 K HE2 1.810 -331 K C 173.360 -331 K CA 53.700 -331 K CB 35.890 -331 K CG 24.160 -331 K CD 27.960 -331 K CE 40.730 -331 K N 120.750 -332 H H 7.750 -332 H HA 5.380 -332 H HB2 2.490 -332 H HB3 2.570 -332 H C 175.290 -332 H CA 53.890 -332 H CB 33.500 -332 H N 118.250 -333 F H 9.380 -333 F HA 4.710 -333 F HB2 2.490 -333 F C 174.820 -333 F CA 56.110 -333 F CB 41.410 -333 F N 121.960 -334 K H 8.660 -334 K HA 4.620 -334 K HB2 1.760 -334 K HG2 1.440 -334 K HG3 1.340 -334 K HD2 1.690 -334 K HD3 1.600 -334 K HE2 2.860 -334 K C 175.720 -334 K CA 57.030 -334 K CB 32.800 -334 K CG 24.380 -334 K CD 28.370 -334 K CE 41.320 -334 K N 125.320 -335 V H 8.900 -335 V HA 4.550 -335 V HB 1.900 -335 V HG1 0.860 -335 V HG2 0.760 -335 V C 175.190 -335 V CA 60.780 -335 V CB 34.340 -335 V CG1 22.240 -335 V CG2 21.330 -335 V N 126.090 -336 Q H 8.710 -336 Q HA 4.860 -336 Q HB2 1.780 -336 Q HG2 2.230 -336 Q C 175.030 -336 Q CA 54.450 -336 Q CB 32.660 -336 Q CG 34.660 -336 Q N 124.990 -337 L H 8.730 -337 L HA 4.740 -337 L HB2 1.870 -337 L HG 1.070 -337 L HD1 0.700 -337 L HD2 -0.070 -337 L C 176.090 -337 L CA 54.310 -337 L CB 42.110 -337 L CG 27.210 -337 L CD1 25.790 -337 L CD2 21.470 -337 L N 127.940 -338 V H 8.840 -338 V HA 4.040 -338 V HB 1.820 -338 V HG1 0.700 -338 V C 175.410 -338 V CA 61.130 -338 V CB 34.190 -338 V CG1 20.610 -338 V CG2 20.610 -338 V N 129.580 -339 D H 9.080 -339 D HA 3.990 -339 D HB2 2.450 -339 D HB3 2.720 -339 D C 171.630 -339 D CA 55.620 -339 D CB 39.210 -339 D N 127.150 -340 N H 8.400 -340 N HA 3.940 -340 N HB2 2.890 -340 N C 173.700 -340 N CA 54.730 -340 N CB 38.180 -340 N N 108.380 -341 V H 7.710 -341 V HA 4.310 -341 V HB 1.800 -341 V HG1 0.580 -341 V HG2 0.670 -341 V C 173.470 -341 V CA 60.300 -341 V CB 34.600 -341 V CG1 22.190 -341 V CG2 19.860 -341 V N 116.930 -342 Y H 8.860 -342 Y HA 4.610 -342 Y HB2 2.450 -342 Y HB3 2.680 -342 Y C 176.220 -342 Y CA 58.340 -342 Y CB 38.780 -342 Y N 122.140 -343 C H 9.440 -343 C HA 5.280 -343 C HB2 2.790 -343 C C 174.360 -343 C CA 58.220 -343 C CB 30.140 -343 C N 122.120 -344 I H 8.230 -344 I HA 4.620 -344 I HB 1.960 -344 I HG12 0.990 -344 I HG13 1.160 -344 I HG2 1.660 -344 I HD1 0.490 -344 I C 175.030 -344 I CA 59.790 -344 I CB 39.600 -344 I CG1 27.890 -344 I CG2 15.930 -344 I CD1 13.480 -344 I N 123.520 -345 G H 9.010 -345 G HA2 3.850 -345 G HA3 3.730 -345 G CA 47.110 -345 G N 117.520 -348 R H 7.660 -348 R HA 4.880 -348 R HB2 1.280 -348 R HG2 1.280 -348 R HG3 1.380 -348 R HD2 2.930 -348 R C 175.310 -348 R CA 54.540 -348 R CB 33.150 -348 R CG 27.160 -348 R CD 43.600 -348 R N 120.940 -349 F H 9.210 -349 F HA 4.680 -349 F HB2 2.560 -349 F HB3 3.240 -349 F C 175.550 -349 F CA 56.720 -349 F CB 43.270 -349 F N 120.040 -350 H H 9.570 -350 H HA 4.550 -350 H HB2 3.370 -350 H C 175.290 -350 H CA 59.220 -350 H CB 29.900 -350 H N 120.510 -351 T H 7.300 -351 T HA 4.690 -351 T HB 4.770 -351 T HG2 1.220 -351 T C 174.170 -351 T CA 58.800 -351 T CB 73.420 -351 T CG2 29.440 -351 T N 103.320 -352 M H 8.600 -352 M HA 3.640 -352 M HB2 1.570 -352 M HB3 1.480 -352 M HG2 2.280 -352 M C 177.670 -352 M CA 55.920 -352 M CB 32.580 -352 M CG 30.910 -352 M N 120.700 -353 D H 7.930 -353 D HA 4.120 -353 D HB2 2.500 -353 D HB3 2.610 -353 D C 178.220 -353 D CA 57.130 -353 D CB 40.500 -353 D N 116.820 -354 E H 7.690 -354 E HA 3.760 -354 E HB2 2.170 -354 E HG2 2.280 -354 E HG3 2.350 -354 E C 178.240 -354 E CA 58.800 -354 E CB 30.730 -354 E CG 37.110 -354 E N 118.760 -355 L H 6.580 -355 L HA 1.880 -355 L HB2 0.760 -355 L HB3 1.480 -355 L HG 0.680 -355 L HD1 0.290 -355 L HD2 1.060 -355 L C 177.210 -355 L CA 58.760 -355 L CB 41.720 -355 L CG 29.190 -355 L CD1 22.840 -355 L CD2 27.270 -355 L N 123.320 -356 V H 7.600 -356 V HA 2.690 -356 V HB 1.500 -356 V HG1 0.300 -356 V HG2 -0.300 -356 V C 177.040 -356 V CA 66.260 -356 V CB 31.230 -356 V CG1 21.340 -356 V CG2 22.240 -356 V N 118.740 -357 E H 7.540 -357 E HA 3.670 -357 E HB2 1.840 -357 E C 179.860 -357 E CA 58.550 -357 E CB 29.130 -357 E CG 35.890 -357 E N 114.980 -358 H H 7.820 -358 H HA 3.930 -358 H HB2 2.860 -358 H HB3 2.650 -358 H C 178.380 -358 H CA 60.100 -358 H CB 30.560 -358 H N 118.820 -359 Y H 7.270 -359 Y HA 5.280 -359 Y HB2 2.120 -359 Y HB3 3.190 -359 Y C 174.890 -359 Y CA 60.030 -359 Y CB 36.910 -359 Y N 114.980 -360 K H 7.060 -360 K HA 4.850 -360 K HB2 1.750 -360 K HG2 1.180 -360 K HG3 1.560 -360 K HD2 1.530 -360 K HE2 2.730 -360 K HE3 2.590 -360 K C 178.960 -360 K CA 57.430 -360 K CB 33.820 -360 K CG 24.920 -360 K CD 30.020 -360 K CE 42.000 -360 K N 116.650 -361 K H 7.000 -361 K HA 4.180 -361 K HB2 1.500 -361 K HB3 1.630 -361 K HG2 1.230 -361 K HD2 1.500 -361 K HE2 2.820 -361 K C 174.660 -361 K CA 55.760 -361 K CB 34.370 -361 K CG 24.640 -361 K CD 28.720 -361 K CE 41.950 -361 K N 115.710 -362 A H 8.020 -362 A HA 4.710 -362 A HB 0.720 -362 A CA 48.610 -362 A CB 19.110 -362 A N 126.860 -363 P HA 3.560 -363 P HB2 1.410 -363 P HB3 1.060 -363 P HG2 1.780 -363 P HD2 3.500 -363 P C 178.360 -363 P CA 62.440 -363 P CB 31.340 -363 P CG 27.400 -363 P CD 49.160 -364 I H 8.320 -364 I HA 3.800 -364 I HB 0.830 -364 I HG12 -0.380 -364 I HG13 -0.230 -364 I HG2 -0.010 -364 I HD1 -0.460 -364 I C 173.120 -364 I CA 60.840 -364 I CB 39.600 -364 I CG1 28.400 -364 I CG2 13.660 -364 I CD1 13.660 -364 I N 124.060 -365 F H 7.060 -365 F HA 4.390 -365 F HB2 2.280 -365 F HB3 3.090 -365 F C 172.620 -365 F CA 57.600 -365 F CB 43.440 -365 F N 120.570 -366 T H 7.250 -366 T HA 4.790 -366 T HB 3.490 -366 T HG2 0.850 -366 T C 173.280 -366 T CA 60.470 -366 T CB 70.300 -366 T CG2 20.340 -366 T N 122.480 -367 S H 8.860 -367 S HA 4.250 -367 S HB2 4.000 -367 S HB3 4.410 -367 S CA 56.700 -367 S CB 65.790 -367 S N 121.530 -369 H H 8.330 -369 H HA 4.220 -369 H HB2 1.910 -369 H HB3 1.240 -369 H C 175.450 -369 H CA 55.050 -369 H CB 30.530 -369 H N 120.450 -370 G H 7.780 -370 G HA2 4.050 -370 G HA3 3.350 -370 G C 174.300 -370 G CA 45.260 -370 G N 108.230 -371 E H 7.730 -371 E HA 4.420 -371 E HB2 1.840 -371 E HG2 1.950 -371 E HG3 2.070 -371 E C 175.820 -371 E CA 56.540 -371 E CB 29.720 -371 E CG 36.190 -371 E N 120.540 -372 K H 8.540 -372 K HA 4.550 -372 K HB2 1.150 -372 K HB3 1.650 -372 K HG2 1.360 -372 K HG3 1.250 -372 K HD2 1.540 -372 K HE2 2.900 -372 K C 174.760 -372 K CA 56.150 -372 K CB 34.700 -372 K CG 25.350 -372 K CD 29.690 -372 K CE 41.940 -372 K N 126.090 -373 L H 8.450 -373 L HA 4.640 -373 L HB2 1.370 -373 L HB3 1.540 -373 L HG 1.640 -373 L HD1 0.770 -373 L HD2 0.840 -373 L C 174.650 -373 L CA 53.740 -373 L CB 43.320 -373 L CG 27.110 -373 L CD1 25.430 -373 L CD2 22.790 -373 L N 121.760 -374 Y H 7.970 -374 Y HA 4.490 -374 Y HB2 2.210 -374 Y HB3 2.950 -374 Y C 175.660 -374 Y CA 56.210 -374 Y CB 41.540 -374 Y N 119.440 -375 L H 7.970 -375 L HA 3.860 -375 L HB2 0.940 -375 L HB3 0.020 -375 L HG 1.030 -375 L HD1 -0.110 -375 L HD2 0.010 -375 L C 176.460 -375 L CA 54.530 -375 L CB 38.390 -375 L CG 25.770 -375 L CD1 24.780 -375 L CD2 21.520 -375 L N 117.790 -376 V H 8.450 -376 V HA 3.950 -376 V HB 2.120 -376 V HG1 0.900 -376 V HG2 0.820 -376 V C 176.440 -376 V CA 65.370 -376 V CB 32.280 -376 V CG1 21.720 -376 V CG2 21.720 -376 V N 122.690 -377 R H 7.550 -377 R HA 4.520 -377 R HB2 1.580 -377 R HB3 2.030 -377 R HG2 1.530 -377 R HG3 1.670 -377 R HD2 3.100 -377 R HD3 2.890 -377 R C 172.510 -377 R CA 54.950 -377 R CB 33.690 -377 R CG 25.700 -377 R CD 43.640 -377 R N 118.230 -378 A H 8.420 -378 A HA 3.360 -378 A HB 1.000 -378 A C 177.410 -378 A CA 51.010 -378 A CB 18.480 -378 A N 126.760 -379 L H 8.330 -379 L HA 3.800 -379 L HB2 0.770 -379 L HB3 1.400 -379 L HG 1.560 -379 L HD1 0.340 -379 L HD2 0.770 -379 L C 175.040 -379 L CA 55.970 -379 L CB 42.380 -379 L CG 26.460 -379 L CD1 26.830 -379 L CD2 24.270 -379 L N 123.820 -380 Q H 8.460 -380 Q HA 4.050 -380 Q HB2 2.210 -380 Q HB3 1.820 -380 Q CA 57.120 -380 Q CB 30.410 -380 Q N 135.250 - -S2 - -pH -6.80 diff --git a/train_model/shifts/R112_bmr7086.tab b/train_model/shifts/R112_bmr7086.tab deleted file mode 100644 index ce0c2ec..0000000 --- a/train_model/shifts/R112_bmr7086.tab +++ /dev/null @@ -1,1707 +0,0 @@ -DATA SEQUENCE PEYLRVLRKIYDRLKNEKVNWVVTGSLSFALQGVPVEVHDIDIQTDEEGAYEIERIFSEFVSKKVRFSSTKICSHFGELIIDGIKVEIMGDIRKRLEDGTWEDPVDLNKYKRFVETHGMKIPVLSLEYEYQAYLKLGRVEKAETLRKWLNER - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -4 P CD 50.970 -4 P CA 65.470 -4 P HA 4.150 -4 P CB 32.270 -4 P HB2 2.440 -4 P HB3 1.990 -4 P CG 28.170 -4 P HG2 2.190 -4 P HG3 2.140 -4 P HD2 3.900 -4 P HD3 3.830 -4 P C 178.910 -5 E N 118.590 -5 E H 10.580 -5 E CA 59.470 -5 E HA 3.960 -5 E CB 28.170 -5 E HB2 1.950 -5 E HB3 1.760 -5 E CG 36.070 -5 E HG2 2.130 -5 E HG3 2.030 -5 E C 178.910 -6 Y N 117.690 -6 Y H 7.470 -6 Y CA 61.870 -6 Y HA 3.900 -6 Y CB 38.370 -6 Y HB2 2.940 -6 Y HB3 2.680 -6 Y HD1 6.900 -6 Y HD2 6.900 -6 Y HE1 6.660 -6 Y HE2 6.660 -6 Y CD1 131.770 -6 Y C 177.810 -7 L N 119.490 -7 L H 7.070 -7 L CA 57.070 -7 L HA 4.000 -7 L CB 41.170 -7 L HB2 1.700 -7 L HB3 1.320 -7 L CG 27.270 -7 L HG 1.410 -7 L HD1 0.540 -7 L HD2 0.520 -7 L CD1 24.970 -7 L CD2 23.070 -7 L C 179.310 -8 R N 119.290 -8 R H 8.150 -8 R CA 59.870 -8 R HA 4.040 -8 R CB 30.670 -8 R HB2 1.900 -8 R HB3 1.830 -8 R CG 28.470 -8 R HG2 1.780 -8 R HG3 1.570 -8 R CD 43.770 -8 R HD2 3.290 -8 R HD3 3.170 -8 R C 179.710 -9 V N 120.190 -9 V H 7.320 -9 V CA 66.970 -9 V HA 3.460 -9 V CB 31.670 -9 V HB 1.810 -9 V HG1 0.970 -9 V HG2 0.640 -9 V CG1 24.970 -9 V CG2 22.470 -9 V C 177.310 -10 L N 120.090 -10 L H 8.280 -10 L CA 57.970 -10 L HA 4.010 -10 L CB 42.070 -10 L HB2 2.010 -10 L HB3 1.560 -10 L CG 27.370 -10 L HG 1.770 -10 L HD1 0.960 -10 L HD2 1.080 -10 L CD1 26.870 -10 L CD2 22.870 -10 L C 177.710 -11 R N 118.090 -11 R H 8.090 -11 R CA 58.870 -11 R HA 4.490 -11 R CB 29.370 -11 R HB2 2.050 -11 R HB3 2.050 -11 R CG 27.270 -11 R HG2 1.850 -11 R HG3 1.850 -11 R CD 43.270 -11 R HD2 3.450 -11 R HD3 3.390 -11 R C 177.610 -12 K N 119.390 -12 K H 7.510 -12 K CA 59.770 -12 K HA 4.220 -12 K CB 32.470 -12 K HB2 2.020 -12 K HB3 1.820 -12 K CG 26.670 -12 K HG2 1.790 -12 K HG3 1.410 -12 K CE 41.870 -12 K HE2 2.910 -12 K HE3 2.910 -12 K C 180.010 -13 I N 118.890 -13 I H 7.960 -13 I CA 63.670 -13 I HA 3.920 -13 I CB 38.970 -13 I HB 1.870 -13 I HG2 0.250 -13 I CG2 16.970 -13 I CG1 28.270 -13 I HG12 1.510 -13 I HG13 0.110 -13 I HD1 0.450 -13 I CD1 14.770 -13 I C 177.410 -14 Y N 120.890 -14 Y H 9.290 -14 Y CA 61.770 -14 Y HA 4.100 -14 Y CB 40.370 -14 Y HB2 3.380 -14 Y HB3 3.210 -14 Y HD1 7.360 -14 Y HD2 7.360 -14 Y CD1 133.970 -14 Y C 178.010 -15 D N 117.490 -15 D H 9.290 -15 D CA 57.370 -15 D HA 4.370 -15 D CB 40.370 -15 D HB2 2.910 -15 D HB3 2.660 -15 D C 179.310 -16 R N 115.490 -16 R H 7.340 -16 R CA 57.970 -16 R HA 4.300 -16 R CB 30.570 -16 R HB2 1.800 -16 R HB3 1.420 -16 R CG 27.770 -16 R HG2 1.770 -16 R HG3 1.470 -16 R CD 42.970 -16 R HD2 2.760 -16 R HD3 2.320 -16 R C 178.110 -17 L N 116.190 -17 L H 7.750 -17 L CA 55.770 -17 L HA 4.210 -17 L CB 41.570 -17 L HB2 1.390 -17 L HB3 1.240 -17 L CG 26.470 -17 L HG 1.530 -17 L HD1 0.570 -17 L HD2 -0.690 -17 L CD1 24.370 -17 L CD2 23.070 -18 K H 8.210 -18 K CA 59.470 -18 K HA 4.160 -18 K CB 31.370 -18 K HB2 1.740 -18 K HB3 1.340 -18 K CG 24.270 -18 K HG2 1.400 -18 K HG3 1.180 -18 K CD 30.070 -18 K HD2 1.660 -18 K HD3 1.530 -18 K CE 42.270 -18 K HE2 3.080 -18 K HE3 3.080 -18 K C 177.110 -19 N N 116.090 -19 N H 8.370 -19 N CA 53.070 -19 N HA 5.100 -19 N CB 39.170 -19 N HB2 3.080 -19 N HB3 2.680 -19 N C 175.110 -20 E N 118.590 -20 E H 7.680 -20 E CA 54.670 -20 E HA 4.650 -20 E CB 31.070 -20 E HB2 1.780 -20 E HB3 1.780 -20 E CG 35.070 -20 E HG2 2.290 -20 E HG3 2.290 -21 K HA 4.550 -21 K CB 31.370 -21 K HB2 1.970 -21 K HB3 1.760 -21 K CG 25.270 -21 K HG2 1.490 -21 K HG3 1.420 -21 K CD 29.470 -21 K HD2 1.710 -21 K HD3 1.710 -21 K CE 42.070 -21 K HE2 3.030 -21 K HE3 3.030 -21 K C 175.910 -22 V N 121.690 -22 V H 7.500 -22 V CA 61.470 -22 V HA 4.030 -22 V CB 34.870 -22 V HB 1.910 -22 V CG1 22.470 -22 V HG1 0.910 -22 V HG2 0.910 -22 V C 174.910 -23 N N 129.390 -23 N H 9.790 -23 N CA 51.970 -23 N HA 4.960 -23 N CB 38.170 -23 N HB2 3.110 -23 N HB3 2.820 -23 N ND2 109.600 -23 N HD21 7.660 -23 N HD22 6.250 -23 N C 173.410 -24 W N 122.990 -24 W H 7.920 -24 W CA 54.370 -24 W HA 5.670 -24 W CB 31.570 -24 W HB2 3.120 -24 W HB3 2.900 -24 W CD1 126.470 -24 W NE1 131.300 -24 W HD1 7.530 -24 W CZ2 113.670 -24 W HE1 10.390 -24 W HZ2 7.550 -24 W C 173.210 -25 V N 110.490 -25 V H 8.900 -25 V CA 58.670 -25 V HA 4.020 -25 V HB 1.810 -25 V HG1 0.580 -25 V HG2 0.690 -25 V CG1 24.270 -25 V CG2 20.870 -25 V C 174.510 -26 V N 123.790 -26 V H 8.860 -26 V CA 62.670 -26 V HA 4.710 -26 V CB 32.470 -26 V HB 2.000 -26 V HG1 1.080 -26 V HG2 1.070 -26 V CG1 24.170 -26 V CG2 22.970 -26 V C 175.610 -27 T N 118.990 -27 T H 8.390 -27 T CA 59.570 -27 T HA 4.930 -27 T CB 69.870 -27 T HB 4.310 -27 T HG2 1.120 -27 T CG2 22.270 -27 T C 173.910 -28 G N 108.790 -28 G H 8.840 -28 G CA 44.870 -28 G HA2 3.960 -28 G HA3 3.320 -28 G C 173.810 -29 S N 114.990 -29 S H 8.210 -29 S CA 62.670 -29 S HA 3.950 -29 S CB 62.270 -29 S HB2 3.660 -29 S HB3 3.660 -29 S C 174.910 -30 L N 119.990 -30 L H 9.130 -30 L CA 57.770 -30 L HA 4.040 -30 L CB 41.770 -30 L HB2 2.030 -30 L HB3 2.030 -30 L CG 26.870 -30 L HG 1.780 -30 L HD1 0.950 -30 L HD2 1.060 -30 L CD1 24.670 -30 L CD2 23.170 -30 L C 178.210 -31 S N 111.590 -31 S H 6.380 -31 S CA 60.070 -31 S HA 3.890 -31 S CB 62.370 -31 S HB2 3.560 -31 S HB3 3.560 -31 S C 177.610 -32 F N 117.390 -32 F H 8.060 -32 F CA 57.770 -32 F HA 4.200 -32 F CB 35.670 -32 F HB2 3.200 -32 F HB3 2.830 -32 F HD1 6.950 -32 F HD2 6.950 -32 F HE1 7.190 -32 F HE2 7.190 -32 F CD1 130.570 -32 F CE1 131.070 -32 F C 178.410 -33 A N 122.090 -33 A H 8.700 -33 A CA 54.870 -33 A HA 4.680 -33 A HB 1.370 -33 A C 183.010 -34 L N 119.990 -34 L H 8.620 -34 L CA 57.370 -34 L HA 4.000 -34 L CB 42.370 -34 L HB2 2.180 -34 L HB3 2.180 -34 L CG 26.870 -34 L HG 1.910 -34 L HD1 0.690 -34 L HD2 0.730 -34 L CD1 26.870 -34 L CD2 23.270 -35 Q H 7.670 -35 Q CA 56.870 -35 Q HA 4.350 -35 Q CB 30.870 -35 Q HB2 2.500 -35 Q HB3 2.010 -35 Q CG 37.070 -35 Q HG2 2.840 -35 Q HG3 1.780 -35 Q C 174.710 -36 G N 105.790 -36 G H 7.590 -36 G CA 45.070 -36 G HA2 4.330 -36 G HA3 3.450 -36 G C 173.210 -37 V N 124.090 -37 V H 8.080 -37 V CA 57.370 -37 V CB 32.070 -37 V HB 1.380 -37 V HG1 0.300 -37 V HG2 -0.160 -37 V CG1 21.170 -37 V CG2 20.470 -38 P CD 50.770 -38 P CA 62.570 -38 P HA 4.000 -38 P CB 28.970 -38 P HB2 2.130 -38 P HB3 1.750 -38 P CG 28.170 -38 P HG2 1.990 -38 P HG3 1.990 -38 P HD2 3.600 -38 P HD3 3.180 -39 V H 7.880 -39 V CA 59.070 -39 V HA 4.470 -39 V CB 34.970 -39 V HB 2.150 -39 V HG1 0.850 -39 V HG2 0.870 -39 V CG1 22.470 -39 V CG2 20.770 -39 V C 174.510 -40 E N 121.690 -40 E H 8.210 -40 E CA 55.670 -40 E HA 4.210 -40 E CB 30.970 -40 E HB2 1.820 -40 E HB3 1.770 -40 E CG 36.570 -40 E HG2 2.250 -40 E HG3 2.110 -40 E C 175.710 -41 V N 122.790 -41 V H 7.790 -41 V CA 61.670 -41 V HA 3.810 -41 V CB 33.270 -41 V HB 1.450 -41 V HG1 0.380 -41 V HG2 0.590 -41 V CG1 22.570 -41 V CG2 21.870 -42 H CA 55.670 -42 H HA 4.890 -42 H CB 33.070 -42 H HB2 3.240 -42 H HB3 2.830 -42 H C 174.410 -43 D N 119.390 -43 D H 8.150 -43 D CA 53.470 -43 D HA 4.600 -43 D CB 41.970 -43 D HB2 3.250 -43 D HB3 3.150 -43 D C 173.010 -44 I N 114.690 -44 I H 8.320 -44 I CA 61.370 -44 I HA 4.550 -44 I CB 41.170 -44 I HB 1.730 -44 I HG2 0.830 -44 I CG2 16.870 -44 I CG1 27.270 -44 I HG12 1.620 -44 I HG13 1.620 -44 I HD1 0.810 -44 I CD1 14.170 -44 I C 173.310 -45 D N 129.590 -45 D H 8.790 -45 D CA 53.470 -45 D HA 5.290 -45 D CB 43.470 -45 D HB2 2.620 -45 D HB3 2.450 -45 D C 174.210 -46 I N 122.090 -46 I H 9.080 -46 I CA 58.470 -46 I HA 5.090 -46 I CB 40.270 -46 I HB 1.820 -46 I HG2 0.930 -46 I CG2 18.070 -46 I CG1 27.570 -46 I HG12 1.300 -46 I HG13 1.250 -46 I HD1 0.640 -46 I CD1 12.770 -46 I C 175.010 -47 Q N 127.590 -47 Q H 9.270 -47 Q CA 53.770 -47 Q HA 5.610 -47 Q CB 31.770 -47 Q HB2 1.940 -47 Q HB3 1.940 -47 Q CG 35.170 -47 Q HG2 2.660 -47 Q HG3 2.480 -47 Q NE2 107.700 -47 Q HE21 7.540 -47 Q HE22 6.750 -47 Q C 173.810 -48 T N 119.490 -48 T H 8.600 -48 T CA 58.470 -48 T HA 5.110 -48 T CB 69.670 -48 T HB 4.140 -48 T HG2 1.090 -48 T CG2 18.170 -48 T C 174.610 -49 D N 124.590 -49 D H 9.410 -49 D CA 52.170 -49 D HA 5.280 -49 D HB2 3.400 -49 D HB3 2.860 -49 D C 175.810 -50 E N 121.190 -50 E H 7.800 -50 E CA 61.370 -50 E HA 3.470 -50 E CB 29.570 -50 E HB2 2.060 -50 E HB3 1.890 -50 E CG 34.970 -50 E HG2 1.820 -50 E HG3 1.820 -50 E C 176.710 -51 E N 114.890 -51 E H 8.590 -51 E CA 59.370 -51 E HA 4.090 -51 E CB 29.970 -51 E HB2 2.050 -51 E HB3 2.000 -51 E CG 37.070 -51 E HG2 2.380 -51 E HG3 2.310 -51 E C 180.410 -52 G N 108.690 -52 G H 8.700 -52 G CA 47.570 -52 G HA2 4.510 -52 G HA3 3.770 -52 G C 175.710 -53 A N 124.190 -53 A H 7.970 -53 A CA 55.570 -53 A HA 3.650 -53 A HB 1.030 -53 A CB 17.770 -53 A C 178.310 -54 Y N 113.390 -54 Y H 6.890 -54 Y CA 61.270 -54 Y HA 4.060 -54 Y CB 38.070 -54 Y HB2 3.250 -54 Y HB3 2.880 -54 Y HD1 7.420 -54 Y HD2 7.420 -54 Y HE1 6.660 -54 Y HE2 6.660 -54 Y CD1 133.470 -54 Y CE1 118.770 -54 Y C 179.410 -55 E N 122.490 -55 E H 8.250 -55 E CA 58.670 -55 E HA 4.490 -55 E CB 30.570 -55 E HB2 2.250 -55 E HB3 1.950 -55 E CG 36.170 -55 E HG2 2.330 -55 E HG3 2.330 -55 E C 178.910 -56 I N 120.690 -56 I H 9.040 -56 I CA 66.570 -56 I HA 3.550 -56 I CB 37.570 -56 I HB 1.910 -56 I HG2 0.740 -56 I CG2 17.870 -56 I CG1 32.270 -56 I HG12 2.060 -56 I HG13 2.060 -56 I HD1 0.600 -56 I CD1 13.570 -56 I C 177.410 -57 E N 118.990 -57 E H 7.420 -57 E CA 59.970 -57 E HA 3.610 -57 E CB 30.270 -57 E HB2 2.210 -57 E HB3 2.090 -57 E CG 37.370 -57 E HG2 2.230 -57 E HG3 2.230 -57 E C 176.810 -58 R N 116.990 -58 R H 7.360 -58 R CA 59.570 -58 R HA 4.070 -58 R CB 30.670 -58 R HB2 2.180 -58 R HB3 1.990 -58 R CG 27.370 -58 R HG2 1.760 -58 R HG3 1.530 -58 R CD 43.170 -58 R HD2 3.380 -58 R HD3 3.190 -58 R C 180.310 -59 I N 121.690 -59 I H 8.770 -59 I CA 64.570 -59 I HA 3.470 -59 I CB 39.070 -59 I HB 1.550 -59 I HG2 0.140 -59 I CG2 18.570 -59 I CG1 30.170 -59 I HG12 1.720 -59 I HG13 0.860 -59 I HD1 0.620 -59 I CD1 15.270 -59 I C 177.510 -60 F N 117.190 -60 F H 8.290 -60 F CA 57.270 -60 F HA 4.730 -60 F CB 38.870 -60 F HB2 3.690 -60 F HB3 2.770 -60 F HD1 7.490 -60 F HD2 7.490 -60 F HE1 6.890 -60 F HE2 6.890 -60 F CD1 132.470 -60 F CE1 130.270 -60 F C 176.510 -61 S N 115.290 -61 S H 6.880 -61 S CA 62.670 -61 S HA 4.320 -61 S CB 63.370 -61 S HB2 4.200 -61 S HB3 4.050 -61 S C 176.710 -62 E N 122.190 -62 E H 10.000 -62 E CA 57.770 -62 E HA 4.300 -62 E CB 28.070 -62 E HB2 1.770 -62 E HB3 1.680 -62 E CG 35.170 -62 E HG2 1.600 -62 E HG3 0.980 -62 E C 176.810 -63 F N 118.890 -63 F H 8.560 -63 F CA 56.470 -63 F HA 5.080 -63 F CB 40.870 -63 F HB2 3.830 -63 F HB3 2.780 -63 F HD1 7.470 -63 F HD2 7.470 -63 F HE1 6.890 -63 F HE2 6.890 -63 F CD1 131.770 -63 F C 175.610 -64 V N 120.990 -64 V H 7.210 -64 V CA 64.770 -64 V HA 3.870 -64 V CB 32.770 -64 V HB 2.080 -64 V HG1 1.180 -64 V HG2 0.920 -64 V CG1 25.270 -64 V CG2 21.270 -64 V C 176.010 -65 S N 125.490 -65 S H 9.330 -65 S CA 58.370 -65 S HA 4.700 -65 S CB 63.370 -65 S HB2 3.870 -65 S HB3 3.580 -65 S C 176.310 -66 K N 123.190 -66 K H 8.060 -66 K CA 56.070 -66 K HA 4.620 -66 K CB 35.270 -66 K HB2 1.770 -66 K HB3 1.580 -66 K CG 25.070 -66 K HG2 1.440 -66 K HG3 1.340 -66 K CD 29.570 -66 K HD2 1.720 -66 K HD3 1.500 -66 K CE 42.170 -66 K HE2 3.020 -66 K HE3 3.020 -66 K C 174.710 -67 K N 124.490 -67 K H 8.390 -67 K CA 56.470 -67 K HA 4.090 -67 K CB 32.670 -67 K HB2 1.920 -67 K HB3 1.760 -67 K CG 25.170 -67 K HG2 1.650 -67 K HG3 1.490 -67 K CD 29.170 -67 K HD2 1.800 -67 K HD3 1.750 -67 K CE 42.270 -67 K HE2 3.120 -67 K HE3 3.120 -67 K C 176.410 -68 V N 124.390 -68 V H 9.180 -68 V CA 62.470 -68 V HA 4.140 -68 V CB 30.870 -68 V HB 1.610 -68 V HG1 0.620 -68 V HG2 0.030 -68 V CG1 22.570 -68 V CG2 22.270 -69 R H 8.580 -69 R CA 53.970 -69 R HA 5.010 -69 R CB 33.470 -69 R HB2 1.970 -69 R HB3 1.970 -69 R CG 26.470 -69 R HG2 1.740 -69 R HG3 1.690 -69 R CD 43.470 -69 R HD2 3.390 -69 R HD3 3.390 -69 R C 175.110 -70 F N 124.690 -70 F H 9.110 -70 F CA 58.870 -70 F HA 4.460 -70 F CB 38.670 -70 F HB2 2.880 -70 F HB3 2.820 -70 F HD1 6.410 -70 F HD2 6.410 -70 F HE1 7.120 -70 F HE2 7.120 -70 F CD1 131.670 -71 S H 8.630 -71 S HA 4.550 -71 S HB2 3.700 -71 S HB3 3.620 -72 S CA 56.470 -72 S HA 5.040 -72 S CB 65.770 -72 S HB2 3.690 -72 S HB3 3.640 -72 S C 174.510 -73 T N 116.990 -73 T H 8.940 -73 T CA 59.870 -73 T HA 4.910 -73 T CB 71.370 -73 T HB 4.780 -73 T HG2 1.200 -73 T CG2 22.070 -75 K CA 56.470 -75 K HA 4.540 -75 K CB 36.070 -75 K HB2 1.970 -75 K HB3 1.820 -75 K CG 25.470 -75 K HG2 1.490 -75 K HG3 1.410 -75 K HD2 1.700 -75 K HD3 1.700 -75 K CE 42.170 -75 K HE2 3.010 -75 K HE3 3.010 -75 K C 176.310 -76 I N 116.790 -76 I H 7.690 -76 I CA 59.870 -76 I HA 5.680 -76 I CB 43.570 -76 I HB 1.720 -76 I HG2 0.860 -76 I CG2 18.370 -76 I CG1 27.870 -76 I HG12 1.480 -76 I HG13 1.050 -76 I HD1 0.820 -76 I CD1 14.670 -76 I C 174.410 -77 C N 119.790 -77 C H 8.870 -77 C CA 55.570 -77 C HA 5.380 -77 C CB 31.970 -77 C HB2 2.400 -77 C HB3 2.270 -77 C C 171.910 -78 S N 111.290 -78 S H 8.090 -78 S CA 58.470 -78 S HA 4.620 -78 S HB2 3.950 -78 S HB3 3.610 -78 S C 172.110 -79 H N 120.290 -79 H H 9.190 -79 H CA 56.870 -79 H HA 4.650 -79 H CB 30.370 -79 H HB2 2.740 -79 H HB3 2.460 -79 H C 174.010 -80 F N 127.290 -80 F H 8.500 -80 F CA 55.770 -80 F HA 5.940 -80 F CB 43.170 -80 F HB2 3.300 -80 F HB3 2.840 -80 F HD1 7.210 -80 F HD2 7.210 -80 F CD1 131.970 -80 F C 175.510 -81 G N 114.390 -81 G H 8.470 -81 G CA 44.570 -81 G HA2 3.760 -81 G HA3 3.450 -81 G C 169.710 -82 E N 118.690 -82 E H 8.950 -82 E CA 55.170 -82 E HA 5.300 -82 E CB 36.470 -82 E HB2 2.000 -82 E HB3 1.810 -82 E CG 38.370 -82 E HG2 2.240 -82 E HG3 2.040 -82 E C 174.510 -83 L N 125.090 -83 L H 9.540 -83 L CA 52.370 -83 L HA 5.160 -83 L CB 45.170 -83 L CG 26.870 -83 L HG 1.460 -83 L HD1 0.260 -83 L HD2 0.790 -83 L CD1 26.070 -83 L CD2 24.070 -83 L C 176.210 -84 I N 118.690 -84 I H 8.520 -84 I CA 61.170 -84 I HA 4.800 -84 I HB 1.710 -84 I HG2 0.660 -84 I CG2 17.470 -84 I CG1 27.270 -84 I HG12 1.670 -84 I HG13 0.960 -84 I HD1 0.840 -84 I CD1 13.270 -84 I C 176.110 -85 I N 126.290 -85 I H 8.680 -85 I CA 59.870 -85 I HA 3.970 -85 I CB 38.970 -85 I HB 1.330 -85 I HG2 0.230 -85 I CG2 17.170 -85 I CG1 25.470 -85 I HG12 1.050 -85 I HG13 1.050 -85 I HD1 0.130 -85 I CD1 13.370 -85 I C 174.710 -86 D N 125.890 -86 D H 8.900 -86 D CA 55.170 -86 D HA 4.160 -86 D CB 39.370 -86 D HB2 2.730 -86 D HB3 2.560 -86 D C 176.110 -87 G N 101.190 -87 G H 7.920 -87 G CA 45.270 -87 G HA2 4.100 -87 G HA3 3.420 -87 G C 173.610 -88 I N 124.490 -88 I H 8.040 -88 I CA 59.570 -88 I HA 4.140 -88 I CB 38.370 -88 I HB 2.030 -88 I HG2 0.840 -88 I CG2 17.770 -88 I CG1 28.370 -88 I HG12 1.150 -88 I HG13 0.950 -88 I HD1 0.150 -88 I CD1 11.870 -88 I C 174.010 -89 K N 128.890 -89 K H 8.640 -89 K CA 56.970 -89 K HA 4.540 -89 K CB 32.570 -89 K HB2 1.760 -89 K HB3 1.760 -89 K CG 25.070 -89 K HG2 1.500 -89 K HG3 1.320 -89 K CD 29.470 -89 K HD2 1.800 -89 K HD3 1.720 -89 K CE 41.770 -89 K HE2 3.040 -89 K HE3 3.040 -89 K C 174.810 -90 V N 127.890 -90 V H 9.060 -90 V CA 59.170 -90 V HA 5.260 -90 V CB 33.770 -90 V HB 1.750 -90 V HG1 0.490 -90 V HG2 0.630 -90 V CG1 21.370 -90 V CG2 20.170 -90 V C 175.910 -91 E N 126.490 -91 E H 8.940 -91 E CA 56.070 -91 E HA 4.690 -91 E HB2 2.260 -91 E HB3 2.160 -91 E CG 38.570 -91 E HG2 2.580 -91 E HG3 2.250 -91 E C 174.510 -92 I N 122.990 -92 I H 8.440 -92 I CA 59.070 -92 I HA 4.490 -92 I CB 40.170 -92 I HB 1.350 -92 I HG2 0.670 -92 I CG2 18.270 -92 I CG1 27.170 -92 I HG12 1.220 -92 I HG13 0.790 -92 I HD1 0.490 -92 I CD1 13.770 -92 I C 175.110 -93 M N 122.790 -93 M H 8.510 -93 M CA 54.470 -93 M HA 5.130 -93 M CB 35.970 -93 M HB2 2.210 -93 M HB3 1.850 -93 M CG 33.570 -93 M HG2 2.710 -93 M HG3 2.610 -93 M HE 1.980 -93 M CE 17.970 -93 M C 175.310 -94 G N 111.390 -94 G H 9.910 -94 G CA 44.770 -94 G HA2 4.640 -94 G HA3 4.640 -94 G C 173.310 -95 D N 124.890 -95 D H 9.330 -95 D CA 54.670 -95 D HA 4.650 -95 D CB 40.570 -95 D HB2 3.210 -95 D HB3 2.500 -95 D C 174.210 -96 I N 118.190 -96 I H 7.920 -96 I CA 62.970 -96 I HA 4.380 -96 I CB 38.770 -96 I HB 1.710 -96 I HG2 0.930 -96 I CG2 17.470 -96 I CG1 28.970 -96 I HG12 1.640 -96 I HG13 1.640 -96 I HD1 0.930 -96 I CD1 14.770 -96 I C 177.710 -97 R N 127.290 -97 R H 9.040 -97 R CA 54.970 -97 R HA 4.900 -97 R CB 34.870 -97 R HB2 2.200 -97 R HB3 1.890 -97 R CG 26.770 -97 R HG2 1.890 -97 R HG3 1.550 -97 R CD 44.570 -97 R HD2 3.210 -97 R HD3 3.070 -98 K H 8.550 -98 K CA 54.870 -98 K HA 5.220 -98 K CB 34.470 -98 K HB2 1.830 -98 K HB3 1.740 -98 K CG 25.470 -98 K HG2 1.550 -98 K HG3 1.500 -98 K CD 29.470 -98 K HD2 1.680 -98 K HD3 1.680 -98 K CE 42.170 -98 K HE2 3.020 -98 K HE3 2.920 -98 K C 175.610 -99 R N 125.390 -99 R H 8.150 -99 R CA 55.570 -99 R HA 3.930 -99 R CB 31.270 -99 R HB2 1.490 -99 R HB3 0.780 -99 R CG 27.070 -99 R HG2 1.270 -99 R HG3 0.580 -99 R CD 42.970 -99 R HD2 2.280 -99 R HD3 2.220 -99 R C 176.810 -100 L N 127.690 -100 L H 9.040 -100 L CA 54.270 -100 L HA 4.520 -100 L HB2 1.930 -100 L HB3 1.530 -100 L CG 27.870 -100 L HG 1.640 -100 L HD1 0.880 -100 L HD2 0.900 -100 L CD1 25.670 -100 L CD2 22.670 -101 E CA 59.370 -101 E HA 3.980 -101 E CB 29.470 -101 E HB2 2.060 -101 E HB3 2.060 -101 E CG 36.570 -101 E HG2 2.350 -101 E HG3 2.350 -101 E C 176.910 -102 D N 115.590 -102 D H 7.620 -102 D CA 53.170 -102 D HA 4.490 -102 D CB 40.270 -102 D HB2 3.070 -102 D HB3 2.600 -102 D C 177.310 -103 G N 107.690 -103 G H 8.060 -103 G CA 45.070 -103 G HA2 4.280 -103 G HA3 3.410 -103 G C 174.910 -104 T N 114.290 -104 T H 7.920 -104 T CA 61.270 -104 T HA 4.310 -104 T CB 70.770 -104 T HB 4.790 -104 T HG2 1.140 -104 T CG2 22.170 -105 W H 8.490 -105 W CA 56.070 -105 W HA 5.040 -105 W CB 31.170 -105 W HB2 3.080 -105 W HB3 3.080 -105 W CD1 127.770 -105 W NE1 128.500 -105 W HD1 7.330 -105 W CZ2 114.870 -105 W HE1 10.150 -105 W HZ2 7.470 -105 W C 177.510 -106 E N 124.690 -106 E H 8.910 -106 E CA 56.170 -106 E HA 4.360 -106 E CB 31.470 -106 E HB2 2.290 -106 E HB3 2.290 -106 E CG 36.470 -106 E HG2 2.800 -106 E HG3 2.550 -106 E C 175.510 -107 D N 122.890 -107 D H 8.550 -107 D CA 53.870 -107 D HA 4.810 -107 D CB 39.570 -107 D HB2 2.830 -107 D HB3 2.540 -108 P CD 50.070 -108 P CA 62.670 -108 P HA 4.650 -108 P CB 32.270 -108 P HB2 2.130 -108 P HB3 1.970 -108 P CG 27.970 -108 P HG2 2.130 -108 P HG3 1.920 -108 P HD2 3.720 -108 P HD3 3.720 -108 P C 177.010 -109 V N 123.690 -109 V H 8.920 -109 V CA 61.670 -109 V HA 4.030 -109 V CB 33.270 -109 V HB 2.160 -109 V HG1 0.990 -109 V HG2 0.880 -109 V CG1 22.670 -109 V CG2 20.770 -109 V C 175.210 -110 D N 125.290 -110 D H 8.330 -110 D CA 52.170 -110 D HA 4.810 -110 D CB 39.970 -110 D HB2 2.920 -110 D HB3 2.660 -110 D C 176.610 -111 L N 126.090 -111 L H 8.660 -111 L CA 57.670 -111 L HA 3.700 -111 L CB 42.470 -111 L HB2 1.740 -111 L HB3 1.130 -111 L CG 27.070 -111 L HG 1.770 -111 L HD1 0.770 -111 L HD2 0.710 -111 L CD1 25.370 -111 L CD2 23.770 -111 L C 179.110 -112 N N 111.790 -112 N H 8.100 -112 N CA 56.070 -112 N HA 4.290 -112 N CB 38.370 -112 N HB2 2.920 -112 N HB3 2.690 -112 N C 177.710 -113 K N 119.290 -113 K H 7.490 -113 K CA 58.070 -113 K HA 3.850 -113 K CB 32.670 -113 K HB2 1.440 -113 K HB3 1.270 -113 K CG 25.470 -113 K HG2 1.120 -113 K HG3 0.640 -113 K CD 29.670 -113 K HD2 1.590 -113 K HD3 1.520 -113 K CE 42.270 -113 K HE2 2.940 -113 K HE3 2.940 -113 K C 177.310 -114 Y N 114.490 -114 Y H 6.780 -114 Y CA 57.370 -114 Y HA 4.640 -114 Y CB 40.670 -114 Y HB2 3.230 -114 Y HB3 2.000 -114 Y HD1 6.820 -114 Y HD2 6.820 -114 Y CD1 133.370 -114 Y C 173.810 -115 K N 122.290 -115 K H 7.000 -115 K CA 56.970 -115 K HA 4.510 -115 K CB 33.170 -115 K HB2 1.820 -115 K HB3 1.480 -115 K CG 23.970 -115 K CD 29.670 -115 K CE 42.170 -115 K HE2 3.090 -115 K HE3 2.950 -115 K C 175.810 -116 R N 127.690 -116 R H 9.190 -116 R CA 53.470 -116 R HA 4.550 -116 R CB 32.970 -116 R HB2 1.900 -116 R HB3 1.510 -116 R CG 27.170 -116 R HG2 1.550 -116 R HG3 1.550 -116 R CD 43.170 -116 R HD2 3.360 -116 R HD3 3.230 -116 R C 173.010 -117 F N 114.990 -117 F H 8.470 -117 F CA 56.770 -117 F HA 5.620 -117 F CB 42.670 -117 F HB2 2.770 -117 F HB3 2.520 -117 F HD1 6.950 -117 F HD2 6.950 -117 F HE1 7.270 -117 F HE2 7.270 -117 F CD1 132.170 -118 V H 9.260 -118 V CA 60.270 -118 V HA 4.390 -118 V CB 34.570 -118 V HB 1.890 -118 V HG1 0.860 -118 V HG2 0.910 -118 V CG1 21.870 -118 V CG2 21.970 -118 V C 175.010 -119 E N 127.890 -119 E H 8.850 -119 E CA 54.870 -119 E HA 5.390 -119 E HB2 2.040 -119 E HB3 1.920 -119 E CG 36.870 -119 E HG2 2.190 -119 E HG3 2.060 -119 E C 176.110 -120 T N 121.290 -120 T H 8.560 -120 T CA 61.070 -120 T HA 4.640 -120 T CB 69.270 -120 T HB 4.100 -120 T HG2 1.060 -120 T CG2 19.370 -121 H CA 57.870 -121 H HA 3.980 -121 H CB 28.370 -121 H HB2 3.340 -121 H HB3 2.910 -121 H C 175.310 -122 G N 103.790 -122 G H 8.750 -122 G CA 45.870 -122 G HA2 4.130 -122 G HA3 3.670 -123 M H 8.180 -123 M CA 54.870 -123 M HA 4.120 -123 M CB 37.170 -123 M HB2 1.930 -123 M HB3 1.930 -123 M CG 32.670 -123 M HG2 2.280 -123 M HG3 2.280 -123 M C 174.210 -124 K N 121.590 -124 K H 7.170 -124 K CA 55.270 -124 K HA 4.640 -124 K CB 32.770 -124 K HB2 1.760 -124 K HB3 1.760 -124 K CG 25.970 -124 K HG2 1.250 -124 K HG3 1.170 -124 K CD 29.770 -124 K HD2 1.450 -124 K HD3 1.450 -124 K CE 41.870 -124 K HE2 2.560 -124 K HE3 2.360 -124 K C 174.210 -125 I N 126.990 -125 I H 9.040 -125 I CA 56.970 -125 I HA 4.520 -125 I CB 39.170 -125 I HB 2.180 -125 I HG2 0.830 -125 I CG2 17.470 -125 I CG1 27.670 -125 I HG12 1.410 -125 I HG13 1.410 -125 I HD1 0.850 -125 I CD1 12.570 -126 P CD 51.570 -126 P CA 61.370 -126 P HA 4.620 -126 P CB 32.470 -126 P HB2 1.890 -126 P HB3 1.890 -126 P HG2 2.270 -126 P HG3 1.570 -126 P HD2 2.870 -126 P HD3 2.870 -126 P C 175.310 -127 V N 117.090 -127 V H 8.770 -127 V CA 58.570 -127 V HA 5.180 -127 V CB 35.970 -127 V HB 2.420 -127 V HG1 0.790 -127 V HG2 0.350 -127 V CG1 22.770 -127 V CG2 19.870 -127 V C 173.810 -128 L N 119.290 -128 L H 8.130 -128 L CA 53.170 -128 L HA 4.820 -128 L CB 43.970 -128 L HB2 1.800 -128 L HB3 1.570 -128 L CG 26.670 -128 L HG 1.570 -128 L HD1 0.780 -128 L HD2 0.720 -128 L CD1 25.070 -128 L CD2 25.070 -128 L C 177.410 -129 S N 115.490 -129 S H 8.260 -129 S CA 57.970 -129 S HA 4.490 -129 S CB 63.970 -129 S HB2 4.460 -129 S HB3 4.080 -129 S C 175.710 -130 L N 126.190 -130 L H 9.120 -130 L CA 57.370 -130 L HA 4.010 -130 L CB 42.170 -130 L HB2 1.960 -130 L HB3 1.280 -130 L CG 27.170 -130 L HG 1.830 -130 L HD1 0.730 -130 L HD2 0.750 -130 L CD1 26.970 -130 L CD2 24.470 -130 L C 179.110 -131 E N 117.490 -131 E H 8.740 -131 E CA 60.370 -131 E HA 4.020 -131 E CB 29.370 -131 E HB2 2.100 -131 E HB3 2.100 -131 E CG 37.270 -131 E HG2 2.500 -131 E HG3 2.380 -131 E C 179.210 -132 Y N 120.190 -132 Y H 7.600 -132 Y CA 61.570 -132 Y HA 3.950 -132 Y CB 38.170 -132 Y HB2 3.050 -132 Y HB3 2.700 -132 Y HD1 6.350 -132 Y HD2 6.350 -132 Y HE1 6.470 -132 Y HE2 6.470 -132 Y CD1 132.770 -132 Y C 177.610 -133 E N 118.990 -133 E H 8.290 -133 E CA 59.870 -133 E HA 4.210 -133 E CB 29.270 -133 E HB2 2.260 -133 E HB3 2.260 -133 E CG 36.570 -133 E HG2 2.410 -133 E HG3 2.410 -133 E C 178.410 -134 Y N 118.190 -134 Y H 8.460 -134 Y CA 61.470 -134 Y HA 4.030 -134 Y CB 38.170 -134 Y HB2 3.030 -134 Y HB3 3.030 -134 Y HD1 7.190 -134 Y HD2 7.190 -134 Y HE1 6.750 -134 Y HE2 6.750 -134 Y CD1 133.370 -134 Y C 175.910 -135 Q N 116.190 -135 Q H 7.170 -135 Q CA 58.070 -135 Q HA 3.500 -135 Q CB 27.670 -135 Q HB2 1.960 -135 Q HB3 1.960 -135 Q CG 33.570 -135 Q HG2 2.580 -135 Q HG3 2.440 -135 Q NE2 111.900 -135 Q HE21 7.400 -135 Q HE22 6.870 -135 Q C 179.010 -136 A N 123.690 -136 A H 8.400 -136 A CA 55.070 -136 A HA 3.780 -136 A HB 1.110 -136 A CB 17.970 -136 A C 180.110 -137 Y N 117.890 -137 Y H 8.670 -137 Y CA 60.770 -137 Y HA 4.140 -137 Y CB 37.170 -137 Y HB2 3.170 -137 Y HB3 3.080 -137 Y HD1 7.110 -137 Y HD2 7.110 -137 Y HE1 6.970 -137 Y HE2 6.970 -137 Y CD1 131.870 -137 Y CE1 119.070 -137 Y C 179.210 -138 L N 119.590 -138 L H 7.860 -138 L CA 57.870 -138 L HA 3.800 -138 L HB2 1.560 -138 L HB3 1.360 -138 L CG 26.670 -138 L HG 1.300 -138 L HD1 0.600 -138 L HD2 0.700 -138 L CD1 24.870 -138 L CD2 23.770 -138 L C 181.210 -139 K N 120.690 -139 K H 7.970 -139 K CA 58.870 -139 K HA 4.020 -139 K CB 32.270 -139 K HB2 1.880 -139 K HB3 1.880 -139 K CG 25.970 -139 K HG2 1.570 -139 K HG3 1.430 -139 K CD 29.470 -139 K HD2 1.670 -139 K HD3 1.670 -139 K CE 41.770 -139 K HE2 2.930 -139 K HE3 2.930 -139 K C 178.510 -140 L N 116.890 -140 L H 7.750 -140 L CA 54.870 -140 L HA 4.290 -140 L CB 43.170 -140 L HB2 1.640 -140 L HB3 1.640 -140 L CG 27.670 -140 L HG 1.520 -140 L HD1 0.770 -140 L HD2 0.840 -140 L CD1 25.670 -140 L CD2 23.570 -140 L C 177.110 -141 G H 7.820 -141 G CA 46.070 -141 G HA2 4.180 -141 G HA3 3.810 -141 G C 175.710 -142 R N 123.490 -142 R H 8.290 -142 R CA 54.070 -142 R HA 4.690 -142 R CB 27.970 -142 R HB2 1.930 -142 R HB3 1.750 -142 R CG 26.870 -142 R HG2 1.590 -142 R HG3 1.590 -142 R CD 43.670 -142 R HD2 2.990 -142 R HD3 2.810 -142 R C 176.810 -143 V N 118.090 -143 V H 7.520 -143 V CA 66.270 -143 V HA 3.530 -143 V CB 31.970 -143 V HB 2.110 -143 V HG1 0.970 -143 V HG2 1.010 -143 V CG1 21.970 -143 V CG2 21.170 -143 V C 177.910 -144 E H 8.740 -144 E CA 59.570 -144 E HA 4.180 -144 E CB 28.870 -144 E HB2 2.130 -144 E HB3 2.130 -144 E CG 36.770 -144 E HG2 2.340 -144 E HG3 2.340 -144 E C 179.910 -145 K N 119.990 -145 K H 7.940 -145 K CA 58.170 -145 K HA 4.060 -145 K CB 32.470 -145 K HB2 1.540 -145 K HB3 1.330 -145 K CG 26.470 -145 K HG2 1.500 -145 K HG3 1.410 -145 K HD2 1.550 -145 K HD3 1.550 -145 K CE 42.270 -145 K HE2 3.000 -145 K HE3 3.000 -145 K C 179.010 -146 A N 119.990 -146 A H 8.210 -146 A CA 55.570 -146 A HA 4.130 -146 A HB 1.520 -146 A CB 18.570 -146 A C 179.210 -147 E N 118.090 -147 E H 8.310 -147 E CA 58.970 -147 E HA 4.310 -147 E CB 29.170 -147 E HB2 2.260 -147 E HB3 2.110 -147 E CG 36.170 -147 E HG2 2.430 -147 E HG3 2.370 -147 E C 178.810 -148 T N 116.390 -148 T H 7.780 -148 T CA 66.370 -148 T HA 3.900 -148 T CB 68.570 -148 T HB 4.230 -148 T HG2 1.100 -148 T CG2 21.670 -148 T C 176.710 -149 L N 120.390 -149 L H 7.480 -149 L CA 57.470 -149 L HA 4.000 -149 L CB 42.270 -149 L HB2 1.950 -149 L HB3 1.330 -149 L CG 26.870 -149 L HG 1.410 -149 L HD1 0.460 -149 L HD2 0.130 -149 L CD1 24.970 -149 L CD2 23.170 -149 L C 177.710 -150 R N 120.490 -150 R H 8.700 -150 R CA 59.370 -150 R HA 3.310 -150 R CB 30.470 -150 R HB2 1.910 -150 R HB3 1.910 -150 R CG 26.370 -150 R HG2 1.370 -150 R HG3 1.320 -150 R CD 43.170 -150 R HD2 3.110 -150 R HD3 3.110 -150 R C 178.810 -151 K N 117.090 -151 K H 8.100 -151 K CA 59.470 -151 K HA 3.900 -151 K CB 32.570 -151 K HB2 1.860 -151 K HB3 1.860 -151 K CG 26.070 -151 K HG2 1.560 -151 K HG3 1.360 -151 K CD 29.570 -151 K HD2 1.700 -151 K HD3 1.700 -151 K CE 42.170 -151 K HE2 2.990 -151 K HE3 2.990 -151 K C 178.710 -152 W N 119.890 -152 W H 7.540 -152 W CA 60.370 -152 W HA 4.260 -152 W CB 29.470 -152 W HB2 3.290 -152 W HB3 3.290 -152 W CD1 126.270 -152 W NE1 128.600 -152 W HD1 7.070 -152 W CZ2 114.770 -152 W HE1 9.950 -152 W HZ2 7.390 -152 W C 178.710 -153 L N 118.490 -153 L H 8.720 -153 L CA 57.270 -153 L HA 3.850 -153 L CB 42.070 -153 L HB2 1.760 -153 L HB3 1.340 -153 L CG 27.670 -153 L HG 1.840 -153 L HD1 0.570 -153 L HD2 0.950 -153 L CD1 25.570 -153 L CD2 23.570 -154 N H 8.210 -154 N HA 4.490 -154 N HB2 2.830 -154 N HB3 2.830 -155 E H 7.740 -155 E HA 4.170 -155 E HB2 1.980 -155 E HB3 1.980 -155 E CG 36.370 -155 E HG2 2.350 -155 E HG3 2.230 -156 R H 7.640 -156 R HA 4.040 -156 R HB2 1.650 -156 R HB3 1.460 -156 R CG 26.470 -156 R HG2 1.310 -156 R HG3 1.250 -156 R CD 43.170 -156 R HD2 2.730 -156 R HD3 2.730 - -S2 -7 0.891058868452 L -8 0.89620033474 R -18 0.805967905236 K -22 0.705116312716 V -56 0.91540077783 I -60 0.707071856857 F -84 0.761763846099 I -88 0.82396992875 I -92 0.847063632482 I -149 0.808083743065 L - -pH -7.70 diff --git a/train_model/shifts/R113_bmr4077.tab b/train_model/shifts/R113_bmr4077.tab deleted file mode 100644 index 87c254d..0000000 --- a/train_model/shifts/R113_bmr4077.tab +++ /dev/null @@ -1,1311 +0,0 @@ -DATA SEQUENCE GVQVETISPGDGRTFPKRGQTCVVHYTGMLEDGKKFDSSRDRNKPFKFMLGKQEVIRGWEEGVAQMSVGQRAKLTISPDYAYGATGHPGIIPPHATLVFDVELLKLE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 G HA2 3.240 -1 G HA3 2.700 -1 G C 169.050 -1 G CA 41.940 -2 V H 8.580 -2 V HA 5.270 -2 V HB 1.890 -2 V HG1 1.000 -2 V HG2 0.870 -2 V C 172.950 -2 V CA 58.140 -2 V CB 35.140 -2 V CG1 18.440 -2 V CG2 22.340 -2 V N 120.240 -3 Q H 8.590 -3 Q HA 4.720 -3 Q HB2 2.130 -3 Q HB3 1.990 -3 Q HG2 2.330 -3 Q HG3 2.330 -3 Q C 174.950 -3 Q CA 53.740 -3 Q CB 31.540 -3 Q CG 33.840 -3 Q N 127.140 -4 V H 8.850 -4 V HA 4.580 -4 V HB 2.050 -4 V HG1 0.670 -4 V HG2 0.800 -4 V C 175.650 -4 V CA 61.840 -4 V CB 33.140 -4 V CG1 20.540 -4 V CG2 21.140 -4 V N 125.040 -5 E H 9.040 -5 E HA 4.800 -5 E HB2 2.130 -5 E HB3 1.980 -5 E HG2 2.250 -5 E HG3 2.170 -5 E C 175.950 -5 E CA 54.040 -5 E CB 32.840 -5 E CG 36.540 -5 E N 128.240 -6 T H 9.160 -6 T HA 3.930 -6 T HB 4.100 -6 T HG2 1.140 -6 T C 173.550 -6 T CA 66.540 -6 T CB 68.540 -6 T CG2 22.340 -6 T N 123.940 -7 I H 9.360 -7 I HA 4.110 -7 I HB 1.350 -7 I HG12 1.580 -7 I HG13 1.090 -7 I HG2 0.910 -7 I HD1 0.750 -7 I C 175.850 -7 I CA 63.140 -7 I CB 39.340 -7 I CG1 27.840 -7 I CG2 16.640 -7 I CD1 13.240 -7 I N 129.140 -8 S H 8.330 -8 S HA 5.040 -8 S HB2 3.920 -8 S HB3 3.810 -8 S CA 55.240 -8 S CB 64.440 -8 S N 114.240 -9 P HA 4.370 -9 P HB2 2.340 -9 P HB3 2.130 -9 P HG2 2.080 -9 P HG3 2.080 -9 P HD2 3.850 -9 P HD3 3.770 -9 P C 177.850 -9 P CA 63.640 -9 P CB 32.840 -9 P CG 27.140 -9 P CD 51.140 -10 G H 8.470 -10 G HA2 4.170 -10 G HA3 3.550 -10 G C 174.250 -10 G CA 44.040 -10 G N 107.440 -11 D H 8.040 -11 D HA 4.330 -11 D HB2 3.020 -11 D HB3 2.770 -11 D C 178.450 -11 D CA 54.540 -11 D CB 39.340 -11 D N 118.440 -12 G H 8.670 -12 G HA2 4.050 -12 G HA3 3.500 -12 G C 173.450 -12 G CA 45.840 -12 G N 107.840 -13 R H 8.530 -13 R HA 4.740 -13 R HB2 1.780 -13 R HB3 1.580 -13 R HG2 1.580 -13 R HG3 1.470 -13 R HD2 3.200 -13 R HD3 3.200 -13 R C 175.050 -13 R CA 56.540 -13 R CB 34.440 -13 R CG 26.840 -13 R CD 43.040 -13 R N 117.440 -14 T H 10.270 -14 T HA 4.240 -14 T HB 4.280 -14 T HG2 1.130 -14 T C 172.650 -14 T CA 61.840 -14 T CB 65.940 -14 T CG2 22.440 -14 T N 124.940 -15 F H 8.110 -15 F HA 5.260 -15 F HB2 3.130 -15 F HB3 2.640 -15 F HD1 7.080 -15 F HD2 7.080 -15 F HE1 7.150 -15 F HE2 7.150 -15 F CA 54.540 -15 F CB 39.640 -15 F CD1 132.440 -15 F CD2 132.440 -15 F CE1 130.540 -15 F CE2 130.540 -15 F N 124.340 -16 P HA 4.400 -16 P HB2 2.080 -16 P HB3 1.710 -16 P HG2 2.130 -16 P HG3 1.850 -16 P HD2 4.260 -16 P HD3 4.100 -16 P C 175.650 -16 P CA 62.840 -16 P CB 33.340 -16 P CG 28.440 -16 P CD 51.340 -17 K H 8.480 -17 K HA 4.640 -17 K HB2 1.860 -17 K HB3 1.570 -17 K HG2 1.530 -17 K HG3 1.530 -17 K HD2 1.710 -17 K HD3 1.640 -17 K HE2 3.040 -17 K HE3 3.040 -17 K C 176.250 -17 K CA 53.440 -17 K CB 34.640 -17 K CG 24.740 -17 K CD 28.640 -17 K CE 42.540 -17 K N 120.940 -18 R H 8.440 -18 R HA 3.700 -18 R HB2 1.820 -18 R HB3 1.820 -18 R HG2 1.790 -18 R HG3 1.540 -18 R HD2 3.270 -18 R HD3 3.270 -18 R CA 58.640 -18 R CB 29.740 -18 R CG 28.140 -18 R CD 43.240 -18 R N 120.140 -19 G H 8.870 -19 G HA2 4.420 -19 G HA3 3.670 -19 G C 174.250 -19 G CA 44.840 -19 G N 112.340 -20 Q H 8.130 -20 Q HA 4.530 -20 Q HB2 2.290 -20 Q HB3 1.940 -20 Q HG2 2.340 -20 Q HG3 2.300 -20 Q C 175.050 -20 Q CA 56.040 -20 Q CB 30.740 -20 Q CG 35.740 -20 Q N 118.440 -21 T H 8.730 -21 T HA 4.500 -21 T HB 3.950 -21 T HG2 0.870 -21 T C 174.050 -21 T CA 62.840 -21 T CB 68.840 -21 T CG2 21.340 -21 T N 119.140 -22 C H 8.830 -22 C HA 4.400 -22 C HB2 2.180 -22 C HB3 2.000 -22 C C 172.950 -22 C CA 57.940 -22 C CB 29.140 -22 C N 125.440 -23 V H 8.130 -23 V HA 4.660 -23 V HB 2.080 -23 V HG1 0.800 -23 V HG2 0.670 -23 V C 175.950 -23 V CA 61.840 -23 V CB 31.540 -23 V CG1 21.340 -23 V CG2 19.740 -23 V N 123.140 -24 V H 9.660 -24 V HA 5.930 -24 V HB 2.550 -24 V HG1 1.050 -24 V HG2 1.540 -24 V C 175.850 -24 V CA 58.440 -24 V CB 36.240 -24 V CG1 21.640 -24 V CG2 21.140 -24 V N 119.040 -25 H H 8.490 -25 H HA 5.870 -25 H HB2 2.890 -25 H HB3 2.770 -25 H HD2 7.000 -25 H HE1 7.140 -25 H C 176.450 -25 H CA 54.540 -25 H CB 35.740 -25 H CD2 117.140 -25 H CE1 136.040 -25 H N 117.840 -26 Y H 10.090 -26 Y HA 6.700 -26 Y HB2 3.400 -26 Y HB3 3.240 -26 Y HD1 7.170 -26 Y HD2 7.070 -26 Y HE1 6.920 -26 Y HE2 6.350 -26 Y C 174.050 -26 Y CA 55.840 -26 Y CB 44.840 -26 Y CD1 132.040 -26 Y CD2 131.840 -26 Y CE1 117.140 -26 Y CE2 118.140 -26 Y N 118.040 -27 T H 9.070 -27 T HA 4.830 -27 T HB 4.110 -27 T HG2 1.320 -27 T C 173.450 -27 T CA 62.840 -27 T CB 71.740 -27 T CG2 21.840 -27 T N 116.740 -28 G H 9.300 -28 G HA2 4.200 -28 G HA3 2.420 -28 G CA 45.340 -28 G N 114.540 -29 M H 9.090 -29 M HA 5.220 -29 M HB2 1.990 -29 M HB3 1.870 -29 M HG2 2.400 -29 M HG3 2.070 -29 M HE 1.940 -29 M C 175.750 -29 M CA 54.240 -29 M CB 37.840 -29 M CG 31.740 -29 M CE 16.040 -29 M N 124.940 -30 L H 8.410 -30 L HA 4.850 -30 L HB2 2.230 -30 L HB3 1.970 -30 L HG 1.990 -30 L HD1 1.080 -30 L HD2 0.880 -30 L C 179.250 -30 L CA 53.940 -30 L CB 41.440 -30 L CG 27.840 -30 L CD1 25.840 -30 L CD2 22.940 -30 L N 118.940 -31 E H 8.880 -31 E HA 3.840 -31 E HB2 2.120 -31 E HB3 2.120 -31 E HG2 2.330 -31 E HG3 2.270 -31 E C 176.450 -31 E CA 59.440 -31 E CB 29.740 -31 E CG 36.240 -31 E N 120.040 -32 D H 7.930 -32 D HA 4.460 -32 D HB2 3.010 -32 D HB3 2.640 -32 D C 177.150 -32 D CA 53.440 -32 D CB 39.840 -32 D N 115.040 -33 G H 8.280 -33 G HA2 4.300 -33 G HA3 3.670 -33 G C 174.250 -33 G CA 44.840 -33 G N 107.940 -34 K H 7.870 -34 K HA 4.180 -34 K HB2 1.960 -34 K HB3 1.830 -34 K HG2 1.490 -34 K HG3 1.360 -34 K HD2 1.790 -34 K HD3 1.740 -34 K HE2 3.040 -34 K HE3 3.040 -34 K C 176.350 -34 K CA 56.840 -34 K CB 32.540 -34 K CG 24.740 -34 K CD 29.140 -34 K CE 41.940 -34 K N 121.040 -35 K H 8.580 -35 K HA 4.530 -35 K HB2 1.770 -35 K HB3 1.770 -35 K HG2 1.460 -35 K HG3 1.150 -35 K HD2 1.660 -35 K HD3 1.660 -35 K HE2 2.950 -35 K HE3 2.840 -35 K C 175.650 -35 K CA 56.340 -35 K CB 32.840 -35 K CG 24.440 -35 K CD 29.740 -35 K CE 40.940 -35 K N 127.540 -36 F H 8.510 -36 F HA 5.170 -36 F HB2 3.360 -36 F HB3 2.730 -36 F HD1 6.990 -36 F HD2 6.990 -36 F HE1 7.060 -36 F HE2 7.060 -36 F HZ 6.650 -36 F C 174.950 -36 F CA 56.040 -36 F CB 40.940 -36 F CD1 132.040 -36 F CD2 132.040 -36 F CE1 131.040 -36 F CE2 131.040 -36 F CZ 129.240 -36 F N 120.840 -37 D H 7.030 -37 D HA 4.910 -37 D HB2 3.610 -37 D HB3 2.630 -37 D C 175.050 -37 D CA 54.540 -37 D CB 44.140 -37 D N 117.940 -38 S H 8.450 -38 S HA 4.870 -38 S HB2 4.120 -38 S HB3 3.650 -38 S C 175.650 -38 S CA 56.840 -38 S CB 64.940 -38 S N 118.240 -39 S H 8.430 -39 S HA 4.050 -39 S HB2 5.030 -39 S HB3 3.640 -39 S C 177.150 -39 S CA 61.540 -39 S CB 61.540 -39 S N 124.740 -40 R H 7.810 -40 R HA 3.630 -40 R HB2 1.490 -40 R HB3 1.450 -40 R HG2 1.050 -40 R HG3 0.600 -40 R HD2 2.900 -40 R HD3 2.750 -40 R C 180.050 -40 R CA 58.640 -40 R CB 28.640 -40 R CG 28.940 -40 R CD 42.540 -40 R N 123.140 -41 D H 7.100 -41 D HA 4.360 -41 D HB2 2.820 -41 D HB3 2.730 -41 D CA 56.340 -41 D CB 40.140 -41 D N 118.040 -42 R H 6.790 -42 R HA 4.540 -42 R HB2 2.050 -42 R HB3 2.050 -42 R HG2 1.740 -42 R HG3 1.740 -42 R HD2 3.490 -42 R HD3 3.230 -42 R C 175.050 -42 R CA 55.540 -42 R CB 31.240 -42 R CG 28.640 -42 R CD 43.240 -42 R N 113.140 -43 N H 7.780 -43 N HA 4.440 -43 N HB2 3.240 -43 N HB3 2.710 -43 N C 174.250 -43 N CA 53.740 -43 N CB 37.540 -43 N N 115.740 -44 K H 7.480 -44 K HA 4.950 -44 K HB2 1.840 -44 K HB3 1.700 -44 K HG2 1.520 -44 K HG3 1.520 -44 K HD2 1.820 -44 K HD3 1.820 -44 K HE2 3.130 -44 K HE3 3.130 -44 K CA 53.140 -44 K CB 35.440 -44 K CG 24.240 -44 K CD 29.440 -44 K CE 41.940 -44 K N 115.040 -45 P HA 4.060 -45 P HB2 1.450 -45 P HB3 1.450 -45 P HG2 1.780 -45 P HG3 1.290 -45 P HD2 3.670 -45 P HD3 3.670 -45 P C 174.950 -45 P CA 62.840 -45 P CB 32.340 -45 P CG 26.540 -45 P CD 50.540 -46 F H 9.150 -46 F HA 4.980 -46 F HB2 3.650 -46 F HB3 3.110 -46 F HD1 7.320 -46 F HD2 7.320 -46 F HE1 6.890 -46 F HE2 6.890 -46 F HZ 6.750 -46 F C 172.950 -46 F CA 56.540 -46 F CB 41.940 -46 F CD1 130.640 -46 F CD2 130.640 -46 F CE1 131.040 -46 F CE2 131.040 -46 F CZ 129.640 -46 F N 123.840 -47 K H 7.270 -47 K HA 5.610 -47 K HB2 1.530 -47 K HB3 1.290 -47 K HG2 1.340 -47 K HG3 1.100 -47 K HD2 1.530 -47 K HD3 1.530 -47 K HE2 2.890 -47 K HE3 2.680 -47 K C 174.350 -47 K CA 53.740 -47 K CB 35.440 -47 K CG 25.540 -47 K CD 29.740 -47 K CE 41.440 -47 K N 124.340 -48 F H 8.110 -48 F HA 4.740 -48 F HB2 2.950 -48 F HB3 2.890 -48 F HD1 7.150 -48 F HD2 7.150 -48 F HE1 7.360 -48 F HE2 7.360 -48 F HZ 7.220 -48 F C 171.350 -48 F CA 54.940 -48 F CB 41.440 -48 F CD1 132.740 -48 F CD2 132.740 -48 F CE1 130.440 -48 F CE2 130.440 -48 F CZ 127.740 -48 F N 115.940 -49 M H 9.100 -49 M HA 4.700 -49 M HB2 1.870 -49 M HB3 1.830 -49 M HG2 2.180 -49 M HG3 2.180 -49 M HE 2.050 -49 M C 175.950 -49 M CA 54.240 -49 M CB 33.840 -49 M CG 32.540 -49 M CE 16.440 -49 M N 122.140 -50 L H 8.380 -50 L HA 4.330 -50 L HB2 1.930 -50 L HB3 1.260 -50 L HG 1.710 -50 L HD1 1.140 -50 L HD2 0.790 -50 L C 178.150 -50 L CA 56.540 -50 L CB 41.940 -50 L CG 27.140 -50 L CD1 24.740 -50 L CD2 25.740 -50 L N 130.140 -51 G H 10.740 -51 G HA2 4.310 -51 G HA3 3.850 -51 G C 174.850 -51 G CA 45.340 -51 G N 118.540 -52 K H 7.710 -52 K HA 4.490 -52 K HB2 2.130 -52 K HB3 1.760 -52 K HG2 1.600 -52 K HG3 1.400 -52 K HD2 2.130 -52 K HD3 2.130 -52 K HE2 3.060 -52 K HE3 3.000 -52 K C 175.650 -52 K CA 54.740 -52 K CB 33.340 -52 K CG 25.240 -52 K CD 33.340 -52 K CE 42.540 -52 K N 119.140 -53 Q H 8.990 -53 Q HA 4.060 -53 Q HB2 2.310 -53 Q HB3 2.310 -53 Q HG2 2.310 -53 Q HG3 2.310 -53 Q C 176.050 -53 Q CA 56.740 -53 Q CB 26.040 -53 Q CG 34.640 -53 Q N 116.040 -54 E H 9.220 -54 E HA 4.350 -54 E HB2 2.220 -54 E HB3 2.090 -54 E HG2 2.370 -54 E HG3 2.330 -54 E CA 57.140 -54 E CB 31.040 -54 E CG 37.040 -54 E N 117.040 -55 V H 6.980 -55 V HA 4.910 -55 V HB 1.420 -55 V HG1 0.300 -55 V HG2 0.650 -55 V C 175.750 -55 V CA 57.140 -55 V CB 36.540 -55 V CG1 22.140 -55 V CG2 19.000 -55 V N 106.340 -56 I H 6.960 -56 I HA 4.010 -56 I HB 2.330 -56 I HG12 1.390 -56 I HG13 0.750 -56 I HG2 0.230 -56 I HD1 0.920 -56 I C 177.150 -56 I CA 61.540 -56 I CB 38.340 -56 I CG1 25.540 -56 I CG2 18.240 -56 I CD1 13.740 -56 I N 108.840 -57 R H 8.780 -57 R HA 4.030 -57 R HB2 1.820 -57 R HB3 1.380 -57 R HG2 1.630 -57 R HG3 1.140 -57 R HD2 2.810 -57 R HD3 2.080 -57 R C 179.250 -57 R CA 59.940 -57 R CB 30.440 -57 R CG 26.840 -57 R CD 43.240 -57 R N 125.640 -58 G H 9.720 -58 G HA2 4.020 -58 G HA3 3.870 -58 G C 175.850 -58 G CA 47.440 -58 G N 100.340 -59 W H 7.800 -59 W HA 4.070 -59 W HB2 3.010 -59 W HB3 2.660 -59 W HD1 6.210 -59 W HE3 6.720 -59 W HZ2 6.290 -59 W HZ3 7.000 -59 W HH2 6.730 -59 W C 177.150 -59 W CA 62.040 -59 W CB 27.840 -59 W CD1 120.640 -59 W CE3 119.940 -59 W CZ2 112.140 -59 W CZ3 120.640 -59 W CH2 123.840 -59 W N 118.940 -60 E H 7.410 -60 E HA 4.210 -60 E HB2 2.200 -60 E HB3 2.200 -60 E HG2 2.420 -60 E HG3 2.250 -60 E C 178.650 -60 E CA 60.240 -60 E CB 29.740 -60 E CG 35.940 -60 E N 118.940 -61 E H 8.190 -61 E HA 4.280 -61 E HB2 2.210 -61 E HB3 1.910 -61 E HG2 2.470 -61 E HG3 2.290 -61 E C 179.250 -61 E CA 57.940 -61 E CB 30.240 -61 E CG 37.040 -61 E N 111.540 -62 G H 7.720 -62 G HA2 3.750 -62 G HA3 3.630 -62 G C 174.350 -62 G CA 47.140 -62 G N 106.840 -63 V H 8.790 -63 V HA 3.750 -63 V HB 2.270 -63 V HG1 1.100 -63 V HG2 0.730 -63 V C 177.250 -63 V CA 65.740 -63 V CB 30.740 -63 V CG1 22.440 -63 V CG2 23.440 -63 V N 120.240 -64 A H 6.560 -64 A HA 4.060 -64 A HB 1.600 -64 A C 177.850 -64 A CA 54.540 -64 A CB 18.740 -64 A N 115.040 -65 Q H 7.070 -65 Q HA 4.380 -65 Q HB2 2.430 -65 Q HB3 2.150 -65 Q HG2 2.570 -65 Q HG3 2.410 -65 Q C 175.750 -65 Q CA 55.540 -65 Q CB 29.940 -65 Q CG 34.440 -65 Q N 111.440 -66 M H 7.890 -66 M HA 4.820 -66 M HB2 2.150 -66 M HB3 1.990 -66 M HG2 2.670 -66 M HG3 1.930 -66 M HE 1.850 -66 M C 172.750 -66 M CA 55.040 -66 M CB 35.440 -66 M CG 31.540 -66 M CE 17.440 -66 M N 121.540 -67 S H 8.210 -67 S HA 4.870 -67 S HB2 3.760 -67 S HB3 2.410 -67 S C 176.250 -67 S CA 54.540 -67 S CB 65.940 -67 S N 107.340 -68 V H 7.700 -68 V HA 3.160 -68 V HB 1.860 -68 V HG1 0.910 -68 V HG2 0.930 -68 V C 176.350 -68 V CA 67.040 -68 V CB 31.540 -68 V CG1 21.340 -68 V CG2 23.140 -68 V N 118.640 -69 G H 8.840 -69 G HA2 4.430 -69 G HA3 3.870 -69 G C 174.150 -69 G CA 44.340 -69 G N 116.340 -70 Q H 8.630 -70 Q HA 4.080 -70 Q HB2 2.230 -70 Q HB3 2.230 -70 Q HG2 2.970 -70 Q HG3 2.200 -70 Q C 173.650 -70 Q CA 55.840 -70 Q CB 30.240 -70 Q CG 33.340 -70 Q N 122.740 -71 R H 8.850 -71 R HA 5.710 -71 R HB2 1.880 -71 R HB3 1.620 -71 R HG2 1.620 -71 R HG3 1.460 -71 R HD2 3.020 -71 R HD3 2.950 -71 R C 175.750 -71 R CA 53.940 -71 R CB 33.640 -71 R CG 27.440 -71 R CD 44.340 -71 R N 124.240 -72 A H 9.980 -72 A HA 5.190 -72 A HB 1.290 -72 A C 173.350 -72 A CA 50.840 -72 A CB 23.440 -72 A N 130.640 -73 K H 9.250 -73 K HA 5.280 -73 K HB2 1.790 -73 K HB3 1.670 -73 K HG2 1.330 -73 K HG3 1.200 -73 K HD2 1.650 -73 K HD3 1.650 -73 K HE2 2.820 -73 K HE3 2.820 -73 K C 176.250 -73 K CA 54.540 -73 K CB 34.440 -73 K CG 25.540 -73 K CD 29.440 -73 K CE 41.740 -73 K N 120.040 -74 L H 9.970 -74 L HA 5.450 -74 L HB2 1.760 -74 L HB3 1.270 -74 L HG 1.560 -74 L HD1 0.450 -74 L HD2 0.480 -74 L C 176.250 -74 L CA 53.440 -74 L CB 43.840 -74 L CG 28.440 -74 L CD1 24.440 -74 L CD2 24.740 -74 L N 129.440 -75 T H 8.880 -75 T HA 5.130 -75 T HB 4.040 -75 T HG2 1.110 -75 T C 175.650 -75 T CA 63.340 -75 T CB 68.840 -75 T CG2 20.840 -75 T N 121.040 -76 I H 9.980 -76 I HA 4.640 -76 I HB 1.920 -76 I HG12 0.860 -76 I HG13 0.860 -76 I HG2 1.250 -76 I HD1 1.060 -76 I C 174.150 -76 I CA 61.240 -76 I CB 41.440 -76 I CG1 27.640 -76 I CG2 21.340 -76 I CD1 15.640 -76 I N 129.140 -77 S H 8.370 -77 S HA 4.770 -77 S HB2 4.440 -77 S HB3 3.980 -77 S CA 57.640 -77 S CB 61.540 -77 S N 121.640 -78 P HA 4.550 -78 P HB2 2.160 -78 P HB3 2.160 -78 P HG2 2.090 -78 P HG3 1.820 -78 P HD2 3.880 -78 P HD3 3.880 -78 P C 180.050 -78 P CA 65.940 -78 P CB 31.040 -78 P CG 27.840 -78 P CD 49.840 -79 D H 9.530 -79 D HA 4.500 -79 D HB2 2.880 -79 D HB3 2.790 -79 D C 176.450 -79 D CA 55.040 -79 D CB 38.040 -79 D N 114.040 -80 Y H 8.180 -80 Y HA 4.500 -80 Y HB2 3.050 -80 Y HB3 2.860 -80 Y HD1 6.720 -80 Y HD2 6.720 -80 Y HE1 6.860 -80 Y HE2 6.860 -80 Y C 173.450 -80 Y CA 57.540 -80 Y CB 39.140 -80 Y CD1 130.340 -80 Y CD2 130.340 -80 Y CE1 118.540 -80 Y CE2 118.540 -80 Y N 123.040 -81 A H 7.970 -81 A HA 4.380 -81 A HB 1.530 -81 A C 175.850 -81 A CA 51.940 -81 A CB 19.040 -81 A N 125.240 -82 Y H 9.280 -82 Y HA 4.270 -82 Y HB2 3.240 -82 Y HB3 2.780 -82 Y HD1 7.250 -82 Y HD2 7.250 -82 Y HE1 6.580 -82 Y HE2 6.580 -82 Y C 176.350 -82 Y CA 59.240 -82 Y CB 37.540 -82 Y CD1 133.140 -82 Y CD2 133.140 -82 Y CE1 116.740 -82 Y CE2 116.740 -82 Y N 121.340 -83 G H 8.750 -83 G HA2 3.910 -83 G HA3 3.650 -83 G CA 46.640 -83 G N 108.240 -84 A HA 3.330 -84 A HB 1.500 -84 A C 177.250 -84 A CA 53.140 -84 A CB 19.040 -85 T H 7.880 -85 T HA 4.070 -85 T HB 4.310 -85 T HG2 1.270 -85 T C 177.250 -85 T CA 64.340 -85 T CB 69.340 -85 T CG2 21.840 -85 T N 109.340 -86 G H 7.360 -86 G HA2 3.840 -86 G HA3 3.470 -86 G C 172.050 -86 G CA 44.840 -86 G N 106.340 -87 H H 8.820 -87 H HA 4.900 -87 H HB2 2.350 -87 H HB3 1.710 -87 H HD2 6.530 -87 H HE1 7.810 -87 H CA 53.940 -87 H CB 32.040 -87 H CD2 119.240 -87 H CE1 138.140 -87 H N 121.240 -88 P HA 4.110 -88 P HB2 2.180 -88 P HB3 1.820 -88 P HG2 1.870 -88 P HG3 1.870 -88 P HD2 3.430 -88 P HD3 2.800 -88 P CA 64.940 -88 P CB 31.840 -88 P CG 26.840 -88 P CD 51.140 -89 G H 8.580 -89 G HA2 4.280 -89 G HA3 3.640 -89 G C 174.250 -89 G CA 45.640 -89 G N 112.640 -90 I H 8.060 -90 I HA 4.340 -90 I HB 1.440 -90 I HG12 1.590 -90 I HG13 1.070 -90 I HG2 0.800 -90 I HD1 0.940 -90 I C 173.650 -90 I CA 63.140 -90 I CB 42.240 -90 I CG1 27.140 -90 I CG2 17.740 -90 I CD1 13.540 -90 I N 117.140 -91 I H 8.170 -91 I HA 4.590 -91 I HB 1.420 -91 I HG12 0.540 -91 I HG13 0.540 -91 I HG2 0.960 -91 I HD1 -0.300 -91 I CA 55.040 -91 I CB 39.140 -91 I CG1 25.840 -91 I CG2 17.740 -91 I CD1 9.840 -91 I N 118.740 -92 P HA 4.790 -92 P HB2 2.410 -92 P HB3 1.980 -92 P HG2 2.020 -92 P HG3 2.020 -92 P HD2 3.850 -92 P HD3 3.420 -92 P CA 61.840 -92 P CB 31.040 -92 P CG 26.540 -92 P CD 51.640 -93 P HA 3.650 -93 P HB2 2.240 -93 P HB3 1.580 -93 P HG2 2.070 -93 P HG3 1.700 -93 P HD2 3.790 -93 P HD3 3.500 -93 P C 175.750 -93 P CA 63.640 -93 P CB 33.140 -93 P CG 27.840 -93 P CD 50.840 -94 H H 8.020 -94 H HA 3.860 -94 H HB2 3.270 -94 H HB3 3.240 -94 H HD2 7.020 -94 H HE1 7.980 -94 H C 173.650 -94 H CA 56.840 -94 H CB 27.840 -94 H CD2 119.240 -94 H CE1 137.840 -94 H N 115.340 -95 A H 7.740 -95 A HA 4.550 -95 A HB 1.310 -95 A C 177.250 -95 A CA 52.440 -95 A CB 20.340 -95 A N 121.540 -96 T H 8.500 -96 T HA 4.690 -96 T HB 4.020 -96 T HG2 1.080 -96 T C 174.150 -96 T CA 63.640 -96 T CB 69.340 -96 T CG2 20.840 -96 T N 123.040 -97 L H 8.740 -97 L HA 5.190 -97 L HB2 1.860 -97 L HB3 1.520 -97 L HG 1.920 -97 L HD1 1.310 -97 L HD2 0.930 -97 L C 175.050 -97 L CA 52.940 -97 L CB 46.640 -97 L CG 27.340 -97 L CD1 27.340 -97 L CD2 23.940 -97 L N 124.340 -98 V H 8.720 -98 V HA 5.320 -98 V HB 1.790 -98 V HG1 0.860 -98 V HG2 0.930 -98 V C 175.650 -98 V CA 60.540 -98 V CB 34.140 -98 V CG1 21.340 -98 V CG2 20.840 -98 V N 121.540 -99 F H 9.670 -99 F HA 5.960 -99 F HB2 2.990 -99 F HB3 2.840 -99 F HD1 7.480 -99 F HD2 7.480 -99 F HE1 7.330 -99 F HE2 7.330 -99 F HZ 7.500 -99 F C 174.250 -99 F CA 55.040 -99 F CB 43.540 -99 F CD1 131.740 -99 F CD2 131.740 -99 F CE1 131.340 -99 F CE2 131.340 -99 F CZ 130.340 -99 F N 121.640 -100 D H 8.990 -100 D HA 5.200 -100 D HB2 2.930 -100 D HB3 2.500 -100 D C 176.450 -100 D CA 52.640 -100 D CB 42.540 -100 D N 124.640 -101 V H 9.560 -101 V HA 5.060 -101 V HB 1.670 -101 V HG1 0.550 -101 V HG2 0.530 -101 V C 172.950 -101 V CA 61.240 -101 V CB 35.140 -101 V CG1 21.140 -101 V CG2 22.540 -101 V N 125.740 -102 E H 9.170 -102 E HA 5.430 -102 E HB2 2.100 -102 E HB3 1.640 -102 E HG2 2.040 -102 E HG3 1.880 -102 E C 175.050 -102 E CA 53.940 -102 E CB 33.870 -102 E CG 35.940 -102 E N 127.540 -103 L H 8.620 -103 L HA 4.690 -103 L HB2 2.330 -103 L HB3 1.070 -103 L HG 1.400 -103 L HD1 0.840 -103 L HD2 0.670 -103 L C 174.250 -103 L CA 54.240 -103 L CB 41.440 -103 L CG 28.440 -103 L CD1 23.440 -103 L CD2 26.040 -103 L N 127.940 -104 L H 9.090 -104 L HA 4.230 -104 L HB2 1.560 -104 L HB3 1.480 -104 L HG 1.790 -104 L HD1 0.720 -104 L HD2 0.860 -104 L C 178.050 -104 L CA 57.140 -104 L CB 42.540 -104 L CG 27.140 -104 L CD1 26.040 -104 L CD2 22.440 -104 L N 128.340 -105 K H 7.690 -105 K HA 4.400 -105 K HB2 1.840 -105 K HB3 1.720 -105 K HG2 1.260 -105 K HG3 1.190 -105 K HD2 1.730 -105 K HD3 1.630 -105 K HE2 2.960 -105 K HE3 2.900 -105 K C 172.550 -105 K CA 55.240 -105 K CB 35.140 -105 K CG 23.940 -105 K CD 29.140 -105 K CE 41.940 -105 K N 111.440 -106 L H 8.230 -106 L HA 5.290 -106 L HB2 1.580 -106 L HB3 1.230 -106 L HG 1.400 -106 L HD1 0.680 -106 L HD2 0.880 -106 L C 176.250 -106 L CA 52.940 -106 L CB 44.040 -106 L CG 26.840 -106 L CD1 25.840 -106 L CD2 25.840 -106 L N 119.840 -107 E H 9.020 -107 E HA 4.330 -107 E HB2 2.010 -107 E HB3 1.740 -107 E HG2 2.030 -107 E HG3 1.950 -107 E CA 56.540 -107 E CB 32.540 -107 E CG 36.740 -107 E N 126.440 - -S2 -1 0.737987981824 G -2 0.747399728651 V -3 0.77677971232 Q -4 0.8197166674 V -5 0.856339940716 E -6 0.870094985826 T -7 0.816422354186 I -8 0.751767799184 S -9 0.713951800991 P -10 0.7218566263 G -11 0.757412523067 D -12 0.780631647916 G -13 0.808644282716 R -14 0.818117188254 T -15 0.817882677368 F -16 0.807427649691 P -17 0.805515644302 K -18 0.789639443402 R -19 0.757367485341 G -20 0.724384253919 Q -21 0.714441126269 T -22 0.763590480404 C -23 0.831865084246 V -24 0.915576025753 V -25 0.932325578447 H -26 0.933756716016 Y -27 0.910664985664 T -28 0.896242168918 G -29 0.880514133978 M -30 0.868289244462 L -31 0.834505799558 E -32 0.762549209168 D -33 0.675001200485 G -34 0.652349274093 K -35 0.688331513652 K -36 0.7749422059 F -37 0.830742781912 D -38 0.862682609022 S -39 0.890156488893 S -40 0.903001593766 R -41 0.893934743909 D -42 0.873129972643 R -43 0.851650031768 N -44 0.851643510754 K -45 0.866708527714 P -46 0.894409360593 F -47 0.906648997325 K -48 0.88307444208 F -49 0.833912728221 M -50 0.799348576647 L -51 0.789833877097 G -52 0.782424603748 K -53 0.808853018699 Q -54 0.836641542236 E -55 0.893390345958 V -56 0.890396079594 I -57 0.889432593127 R -58 0.884498718761 G -59 0.893242454671 W -60 0.887540627097 E -61 0.873721971369 E -62 0.860790604979 G -63 0.855857133674 V -64 0.853714274494 A -65 0.857053970062 Q -66 0.872270011156 M -67 0.884078350275 S -68 0.875199239777 V -69 0.85232605277 G -70 0.860605324636 Q -71 0.887239197449 R -72 0.919751551559 A -73 0.918150664948 K -74 0.91101406749 L -75 0.890602560716 T -76 0.876135005651 I -77 0.861139484537 S -78 0.851347990461 P -79 0.824025949927 D -80 0.776372472757 Y -81 0.735275614667 A -82 0.727317750117 Y -83 0.754256559487 G -84 0.796326194241 A -85 0.812026161661 T -86 0.802084374128 G -87 0.768771178642 H -88 0.76389567677 P -89 0.784301354665 G -90 0.825539975166 I -91 0.848226668607 I -92 0.8455056176 P -93 0.834953430913 P -94 0.829880957397 H -95 0.838921920693 A -96 0.864155874657 T -97 0.894165790073 L -98 0.911232891961 V -99 0.918956788653 F -100 0.914357542197 D -101 0.916984389982 V -102 0.900398489026 E -103 0.886240088143 L -104 0.874872844854 L -105 0.876585405075 K -106 0.872138892772 L -107 0.867314600458 E - -pH -6.50 diff --git a/train_model/shifts/R114_bmr4562.tab b/train_model/shifts/R114_bmr4562.tab deleted file mode 100644 index e5f1721..0000000 --- a/train_model/shifts/R114_bmr4562.tab +++ /dev/null @@ -1,1254 +0,0 @@ -DATA SEQUENCE KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKKIVSDGNGMNAWVAWRNRCKGTDVQAWIRGCRL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 K HA 4.000 -1 K HB2 1.660 -1 K HB3 1.940 -1 K HG2 1.160 -1 K HG3 1.370 -1 K HD2 0.680 -1 K HD3 1.100 -1 K HE2 1.770 -1 K HE3 1.860 -1 K CA 55.430 -1 K CB 33.970 -1 K CG 29.130 -1 K CD 24.160 -1 K CE 41.430 -2 V H 8.890 -2 V HA 4.970 -2 V HB 2.030 -2 V HG1 0.970 -2 V HG2 1.060 -2 V CA 61.490 -2 V CB 31.760 -2 V CG1 21.330 -2 V CG2 20.960 -3 F H 8.840 -3 F HA 4.250 -3 F HB2 2.690 -3 F HB3 3.190 -3 F HD1 7.020 -3 F HD2 7.020 -3 F HE1 7.220 -3 F HE2 7.220 -3 F HZ 7.520 -3 F CA 58.980 -3 F CB 42.210 -3 F CD1 131.170 -3 F CD2 131.170 -3 F CE1 131.460 -3 F CE2 131.460 -3 F CZ 129.810 -4 G H 8.500 -4 G HA2 4.350 -4 G HA3 4.000 -4 G CA 43.980 -5 R H 8.540 -5 R HA 3.390 -5 R HB2 2.110 -5 R HB3 2.110 -5 R HG2 1.660 -5 R HG3 1.760 -5 R HD2 3.480 -5 R HD3 3.880 -5 R HE 7.520 -5 R CA 60.380 -5 R CB 31.020 -5 R CG 27.400 -5 R CD 43.580 -6 C H 8.570 -6 C HA 4.740 -6 C HB2 2.840 -6 C HB3 3.240 -6 C CA 54.680 -6 C CB 33.710 -7 E H 8.080 -7 E HA 4.130 -7 E HB2 2.210 -7 E HB3 2.340 -7 E HG2 2.350 -7 E HG3 2.550 -7 E CA 58.940 -7 E CB 29.520 -7 E CG 35.440 -8 L H 8.590 -8 L HA 3.770 -8 L HB2 0.950 -8 L HB3 1.580 -8 L HG 1.490 -8 L HD1 -0.030 -8 L HD2 0.550 -8 L CA 56.920 -8 L CB 40.160 -8 L CG 26.040 -8 L CD1 22.460 -8 L CD2 28.280 -9 A H 8.370 -9 A HA 3.620 -9 A HB 1.570 -9 A CA 55.750 -9 A CB 18.730 -10 A H 8.160 -10 A HA 3.990 -10 A HB 1.570 -10 A CA 55.200 -10 A CB 17.900 -11 A H 7.800 -11 A HA 4.290 -11 A HB 1.530 -11 A CA 55.100 -11 A CB 17.950 -12 M H 9.060 -12 M HA 3.480 -12 M HB2 1.910 -12 M HB3 1.560 -12 M HG2 1.380 -12 M HG3 2.740 -12 M CA 61.180 -12 M CB 32.780 -12 M CG 35.580 -13 K H 8.530 -13 K HA 3.970 -13 K HB2 1.960 -13 K HB3 2.220 -13 K HG2 1.510 -13 K HG3 1.510 -13 K HD2 1.510 -13 K HD3 1.750 -13 K HE2 3.050 -13 K HE3 3.050 -13 K CA 59.420 -13 K CB 32.330 -13 K CG 25.240 -13 K CD 30.140 -13 K CE 42.170 -14 R H 8.230 -14 R HA 4.150 -14 R HB2 1.840 -14 R HB3 1.960 -14 R HG2 1.600 -14 R HG3 1.730 -14 R HD2 3.170 -14 R HD3 3.210 -14 R HE 7.120 -14 R CA 58.690 -14 R CB 29.750 -14 R CG 27.710 -14 R CD 43.260 -15 H H 7.310 -15 H HA 4.610 -15 H HB2 2.580 -15 H HB3 3.720 -15 H HD2 7.540 -15 H HE1 8.860 -15 H CA 55.930 -15 H CB 28.680 -15 H CD2 120.410 -15 H CE1 138.050 -16 G H 7.630 -16 G HA2 4.120 -16 G HA3 3.940 -16 G CA 47.260 -17 L H 7.160 -17 L HA 3.960 -17 L HB2 0.330 -17 L HB3 0.720 -17 L HG 0.730 -17 L HD1 -0.620 -17 L HD2 -0.120 -17 L CA 54.920 -17 L CB 41.270 -17 L CG 25.040 -17 L CD1 20.950 -17 L CD2 23.650 -18 D H 8.660 -18 D HA 4.270 -18 D HB2 2.410 -18 D HB3 3.020 -18 D CA 56.150 -18 D CB 41.050 -19 N H 8.320 -19 N HA 4.020 -19 N HB2 2.850 -19 N HB3 3.060 -19 N CA 54.870 -19 N CB 37.370 -20 Y H 8.050 -20 Y HA 4.280 -20 Y HB2 3.060 -20 Y HB3 3.240 -20 Y HD1 7.210 -20 Y HD2 7.210 -20 Y HE1 6.980 -20 Y HE2 6.980 -20 Y CA 60.600 -20 Y CB 38.470 -20 Y CD1 133.060 -20 Y CD2 133.060 -20 Y CE1 118.840 -20 Y CE2 118.840 -21 R H 8.890 -21 R HA 3.630 -21 R HB2 1.840 -21 R HB3 2.240 -21 R HG2 1.190 -21 R HG3 1.360 -21 R HD2 3.090 -21 R HD3 3.090 -21 R HE 7.120 -21 R CA 56.210 -21 R CB 27.440 -21 R CG 27.730 -21 R CD 42.610 -22 G H 7.600 -22 G HA2 3.890 -22 G HA3 3.510 -22 G CA 44.990 -23 Y H 7.660 -23 Y HA 4.580 -23 Y HB2 2.530 -23 Y HB3 3.320 -23 Y HD1 7.060 -23 Y HD2 7.060 -23 Y HE1 6.720 -23 Y HE2 6.720 -23 Y CA 54.340 -23 Y CB 38.810 -23 Y CD1 133.870 -23 Y CD2 133.870 -23 Y CE1 118.770 -23 Y CE2 118.770 -24 S H 8.910 -24 S HA 4.570 -24 S HB2 4.230 -24 S HB3 4.370 -24 S CB 63.980 -25 L H 9.030 -25 L HA 4.420 -25 L HB2 1.690 -25 L HB3 1.750 -25 L HG 1.620 -25 L HD1 0.880 -25 L HD2 1.000 -25 L CA 58.650 -25 L CB 41.420 -25 L CD1 22.960 -25 L CD2 23.440 -26 G H 9.550 -26 G HA2 4.200 -26 G HA3 3.680 -26 G CA 47.960 -27 N H 8.160 -27 N HA 4.220 -27 N HB2 2.320 -27 N HB3 2.880 -27 N CA 55.780 -27 N CB 40.270 -28 W H 7.200 -28 W HA 3.770 -28 W HB2 3.200 -28 W HB3 3.270 -28 W HD1 7.310 -28 W HE1 9.360 -28 W HE3 7.770 -28 W HZ2 7.470 -28 W HZ3 6.320 -28 W HH2 6.800 -28 W CA 58.940 -28 W CB 29.710 -28 W CD1 128.130 -28 W CE3 118.900 -28 W CZ2 114.760 -28 W CZ3 121.330 -28 W CH2 123.600 -29 V H 7.560 -29 V HA 3.460 -29 V HB 1.950 -29 V HG1 0.940 -29 V HG2 1.260 -29 V CA 66.680 -29 V CB 32.210 -29 V CG1 22.300 -29 V CG2 22.300 -30 C H 7.990 -30 C HA 2.510 -30 C HB2 2.610 -30 C HB3 2.950 -30 C CA 60.750 -30 C CB 42.210 -31 A H 8.100 -31 A HA 3.730 -31 A HB 1.020 -31 A CA 55.530 -31 A CB 17.060 -32 A H 7.600 -32 A HA 4.020 -32 A HB 1.330 -32 A CA 55.530 -32 A CB 18.810 -33 K H 7.940 -33 K HA 2.580 -33 K HB2 0.980 -33 K HB3 1.060 -33 K HG2 -0.390 -33 K HG3 0.470 -33 K HD2 0.620 -33 K HD3 0.700 -33 K HE2 2.360 -33 K HE3 2.680 -33 K HZ 7.260 -33 K CA 58.700 -33 K CB 29.480 -33 K CG 23.020 -33 K CD 26.700 -33 K CE 42.410 -34 F H 7.330 -34 F HA 4.330 -34 F HB2 2.310 -34 F HB3 3.200 -34 F HD1 7.250 -34 F HD2 7.250 -34 F HE1 7.370 -34 F HE2 7.370 -34 F HZ 7.510 -34 F CA 60.810 -34 F CB 39.510 -34 F CD1 131.920 -34 F CD2 131.920 -34 F CE1 131.640 -34 F CE2 131.640 -34 F CZ 131.000 -35 E H 8.550 -35 E HA 4.460 -35 E HB2 1.790 -35 E HB3 2.050 -35 E HG2 2.180 -35 E HG3 2.210 -35 E CA 57.860 -35 E CB 27.480 -35 E CG 34.380 -36 S H 7.940 -36 S HA 4.580 -36 S HB2 3.570 -36 S HB3 4.490 -36 S CB 67.360 -37 N H 8.150 -37 N HA 4.490 -37 N HB2 2.510 -37 N HB3 3.320 -37 N CA 54.350 -37 N CB 37.880 -38 F H 7.360 -38 F HA 3.880 -38 F HB2 3.630 -38 F HB3 3.880 -38 F HD1 6.990 -38 F HD2 6.990 -38 F HE1 7.450 -38 F HE2 7.450 -38 F HZ 6.980 -38 F CA 56.800 -38 F CB 36.660 -38 F CD1 130.520 -38 F CD2 130.520 -38 F CE1 131.070 -38 F CE2 131.070 -38 F CZ 128.140 -39 N H 7.410 -39 N HA 5.420 -39 N HB2 3.490 -39 N HB3 2.860 -39 N CA 51.810 -39 N CB 39.720 -40 T H 9.330 -40 T HA 4.070 -40 T HB 4.620 -40 T HG2 1.650 -40 T CA 64.350 -40 T CB 69.370 -40 T CG2 18.220 -41 Q H 7.890 -41 Q HA 4.450 -41 Q HB2 1.910 -41 Q HB3 2.400 -41 Q HG2 2.310 -41 Q HG3 2.460 -41 Q CA 54.710 -41 Q CB 29.140 -41 Q CG 34.950 -42 A H 6.850 -42 A HA 4.150 -42 A HB 1.350 -42 A CA 53.510 -42 A CB 19.070 -43 T H 8.220 -43 T HA 5.140 -43 T HB 3.750 -43 T HG2 1.070 -43 T CA 60.210 -43 T CB 72.700 -43 T CG2 22.350 -44 N H 8.140 -44 N HA 5.020 -44 N HB2 2.730 -44 N HB3 2.730 -44 N CA 52.980 -44 N CB 43.010 -45 R H 8.780 -45 R HA 4.520 -45 R HB2 1.730 -45 R HB3 1.850 -45 R HG2 1.660 -45 R HG3 1.660 -45 R HD2 3.180 -45 R HD3 3.180 -45 R HE 7.050 -45 R CA 56.230 -45 R CB 30.530 -45 R CG 26.800 -45 R CD 42.990 -46 N H 8.870 -46 N HA 5.130 -46 N HB2 2.850 -46 N HB3 2.910 -46 N CA 52.530 -46 N CB 40.950 -47 T H 8.750 -47 T HA 4.130 -47 T HB 4.380 -47 T HG2 1.370 -47 T CA 64.530 -47 T CB 68.680 -47 T CG2 21.960 -48 D H 7.800 -48 D HA 4.600 -48 D HB2 2.670 -48 D HB3 3.100 -48 D CA 54.680 -48 D CB 40.090 -49 G H 7.870 -49 G HA2 4.420 -49 G HA3 3.730 -49 G CA 45.170 -50 S H 8.230 -50 S HA 4.570 -50 S HB2 3.770 -50 S HB3 4.260 -50 S CA 58.200 -50 S CB 66.020 -51 T H 9.080 -51 T HA 4.890 -51 T HB 3.770 -51 T HG2 0.330 -51 T CA 62.080 -51 T CB 71.810 -51 T CG2 20.260 -52 D H 8.800 -52 D HA 5.230 -52 D HB2 2.030 -52 D HB3 2.670 -52 D CA 52.190 -52 D CB 41.780 -53 Y H 8.990 -53 Y HA 4.780 -53 Y HB2 2.660 -53 Y HB3 2.960 -53 Y HD1 7.110 -53 Y HD2 7.110 -53 Y HE1 6.830 -53 Y HE2 6.830 -53 Y CA 59.390 -53 Y CB 43.040 -53 Y CD1 133.480 -53 Y CD2 133.480 -53 Y CE1 118.590 -53 Y CE2 118.590 -54 G H 9.020 -54 G HA2 4.410 -54 G HA3 4.330 -54 G CA 46.320 -55 I H 9.200 -55 I HA 4.310 -55 I HB 1.660 -55 I HG12 1.050 -55 I HG13 1.540 -55 I HG2 0.880 -55 I HD1 0.720 -55 I CA 61.460 -55 I CB 39.730 -55 I CG1 28.370 -55 I CG2 16.450 -55 I CD1 15.540 -56 L H 8.860 -56 L HA 4.420 -56 L HB2 1.480 -56 L HB3 1.750 -56 L HG 1.210 -56 L HD1 0.290 -56 L HD2 0.530 -56 L CA 53.130 -56 L CB 42.480 -56 L CG 27.260 -56 L CD1 21.120 -56 L CD2 25.270 -57 Q H 7.940 -57 Q HA 3.380 -57 Q HB2 2.160 -57 Q HB3 2.230 -57 Q HG2 1.920 -57 Q CA 55.230 -58 I H 7.670 -58 I HA 4.020 -58 I HB 1.860 -58 I HG12 1.800 -58 I HG2 1.080 -58 I HD1 0.980 -58 I CA 62.580 -58 I CB 39.140 -58 I CD1 13.530 -58 I CG1 19.280 -59 N H 8.470 -59 N HA 5.660 -59 N HB2 3.390 -59 N HB3 3.080 -59 N CA 56.130 -59 N CB 43.920 -60 S H 9.190 -60 S HA 5.180 -60 S HB2 4.440 -60 S HB3 4.440 -60 S CA 60.870 -60 S CB 65.200 -61 R H 8.780 -61 R HA 4.110 -61 R HB2 1.480 -61 R HB3 1.700 -61 R HG2 1.010 -61 R HG3 0.700 -61 R HD2 2.880 -61 R HD3 2.880 -61 R HE 6.780 -61 R CA 58.300 -61 R CB 29.470 -61 R CG 27.080 -61 R CD 42.820 -62 W H 7.160 -62 W HA 4.430 -62 W HB2 1.820 -62 W HB3 1.860 -62 W HD1 7.110 -62 W HE3 7.120 -62 W HZ2 7.450 -62 W HZ3 7.040 -62 W HH2 7.210 -62 W CA 57.420 -62 W CB 31.010 -62 W CD1 125.100 -62 W CE3 119.880 -62 W CZ2 114.160 -62 W CZ3 121.230 -62 W CH2 124.870 -63 W H 7.440 -63 W HA 5.000 -63 W HB2 3.350 -63 W HB3 3.450 -63 W HD1 7.660 -63 W HE1 10.210 -63 W HE3 7.780 -63 W HZ2 7.230 -63 W HZ3 6.850 -63 W CA 59.670 -63 W CB 33.610 -63 W CD1 128.550 -63 W CE3 123.170 -63 W CZ2 114.670 -63 W CZ3 122.290 -64 C H 7.610 -64 C HA 5.840 -64 C HB2 2.580 -64 C HB3 3.080 -64 C CA 53.100 -64 C CB 46.110 -65 N H 8.220 -65 N HA 5.500 -65 N HB2 2.480 -65 N HB3 2.870 -65 N CA 51.600 -65 N CB 40.540 -66 D H 9.530 -66 D HA 5.000 -66 D HB2 3.300 -66 D HB3 2.260 -66 D CA 51.600 -66 D CB 41.030 -67 G H 8.340 -67 G HA2 4.160 -67 G HA3 3.860 -67 G CA 46.300 -68 R H 8.060 -68 R HA 4.760 -68 R HB2 1.800 -68 R HB3 1.870 -68 R HG2 1.500 -68 R HG3 1.560 -68 R HD2 3.150 -68 R HD3 3.200 -68 R HE 7.040 -68 R CA 55.360 -68 R CB 31.530 -68 R CG 26.480 -68 R CD 43.640 -69 T H 8.150 -69 T HA 4.610 -69 T HB 4.200 -69 T HG2 0.920 -69 T CA 60.110 -69 T CB 70.090 -69 T CG2 19.850 -70 P HA 4.330 -70 P HB2 2.130 -70 P HB3 2.300 -70 P HG2 1.890 -70 P HG3 1.980 -70 P HD2 3.650 -70 P HD3 4.020 -70 P CA 63.310 -70 P CB 31.650 -70 P CG 27.350 -70 P CD 51.300 -71 G H 8.650 -71 G HA2 3.830 -71 G HA3 3.680 -71 G CA 45.810 -72 S H 7.290 -72 S HA 4.550 -72 S HB2 3.770 -72 S HB3 4.240 -72 S CA 58.200 -72 S CB 64.000 -73 R H 8.000 -73 R HA 4.230 -73 R HB2 1.670 -73 R HB3 1.550 -73 R HG2 1.840 -73 R HG3 1.880 -73 R HD2 2.930 -73 R HD3 2.930 -73 R HE 6.990 -73 R CA 55.720 -73 R CB 29.430 -73 R CG 26.800 -73 R CD 42.440 -74 N H 8.080 -74 N HA 3.750 -74 N HB2 2.010 -74 N HB3 3.110 -74 N CA 52.440 -74 N CB 37.450 -75 L H 9.000 -75 L HA 4.100 -75 L HB2 2.120 -75 L HB3 1.520 -75 L HG 1.660 -75 L HD1 0.520 -75 L HD2 0.880 -75 L CA 58.320 -75 L CB 41.990 -75 L CG 23.180 -75 L CD1 24.820 -76 C H 9.440 -76 C HA 4.470 -76 C HB2 3.680 -76 C HB3 3.680 -76 C CA 55.880 -76 C CB 39.930 -77 N H 8.040 -77 N HA 4.230 -77 N HB2 2.510 -77 N HB3 3.190 -77 N CA 53.600 -77 N CB 37.060 -78 I H 8.740 -78 I HA 5.000 -78 I HB 1.720 -78 I HG12 1.070 -78 I HG13 1.490 -78 I HG2 0.890 -78 I HD1 0.890 -78 I CA 56.800 -78 I CB 42.560 -78 I CG1 26.470 -78 I CG2 19.230 -78 I CD1 14.430 -79 P HA 5.190 -79 P HB2 2.010 -79 P HB3 2.360 -79 P HG2 2.030 -79 P HG3 2.130 -79 P HD2 3.680 -79 P HD3 3.860 -79 P CA 61.110 -79 P CB 31.330 -79 P CG 27.480 -79 P CD 50.900 -80 C H 8.240 -80 C HA 3.900 -80 C HB2 1.330 -80 C HB3 1.740 -80 C CA 56.780 -80 C CB 37.880 -81 S H 8.530 -81 S HA 3.810 -81 S HB2 3.880 -81 S HB3 3.920 -81 S CA 60.860 -81 S CB 61.670 -82 A H 7.600 -82 A HA 4.250 -82 A HB 1.500 -82 A CA 54.010 -82 A CB 18.080 -83 L H 7.840 -83 L HA 4.250 -83 L HB2 1.550 -83 L HB3 2.100 -83 L HG 1.670 -83 L HD1 0.740 -83 L HD2 1.040 -83 L CA 54.480 -83 L CB 40.380 -83 L CG 27.050 -83 L CD1 22.580 -83 L CD2 27.400 -84 L H 7.120 -84 L HA 5.100 -84 L HB2 1.680 -84 L HB3 1.900 -84 L HG 1.710 -84 L HD1 1.010 -84 L HD2 1.040 -84 L CA 53.210 -84 L CB 43.330 -84 L CG 26.370 -84 L CD1 23.380 -84 L CD2 25.580 -85 S H 6.830 -85 S HA 4.500 -85 S HB2 3.880 -85 S HB3 4.150 -85 S CA 57.130 -85 S CB 64.220 -86 S H 8.440 -86 S HA 4.280 -86 S HB2 3.880 -86 S HB3 3.930 -86 S CA 60.640 -86 S CB 62.990 -87 D H 8.130 -87 D HA 4.930 -87 D HB2 2.660 -87 D HB3 2.940 -87 D CA 52.670 -87 D CB 41.570 -88 I H 8.070 -88 I HA 4.640 -88 I HB 1.860 -88 I HG12 0.430 -88 I HG13 1.180 -88 I HG2 0.790 -88 I HD1 0.220 -88 I CA 62.030 -88 I CB 38.590 -88 I CG1 24.390 -88 I CG2 16.930 -88 I CD1 15.070 -89 T H 8.390 -89 T HA 3.050 -89 T HB 4.060 -89 T HG2 1.150 -89 T CA 68.780 -89 T CB 68.120 -89 T CG2 21.110 -90 A H 9.050 -90 A HA 4.100 -90 A HB 1.350 -90 A CA 55.710 -90 A CB 17.620 -91 S H 7.750 -91 S HA 4.100 -91 S HB2 3.500 -91 S HB3 4.010 -91 S CA 63.520 -91 S CB 63.220 -92 V H 8.350 -92 V HA 3.150 -92 V HB 1.920 -92 V HG1 0.510 -92 V HG2 0.620 -92 V CA 66.710 -92 V CB 30.200 -92 V CG1 22.380 -92 V CG2 21.960 -93 N H 8.630 -93 N HA 4.280 -93 N HB2 2.790 -93 N HB3 2.890 -93 N CA 55.850 -93 N CB 36.900 -94 C H 7.910 -94 C HA 5.000 -94 C HB2 2.720 -94 C HB3 3.390 -94 C CA 55.730 -95 A H 8.660 -95 A HA 4.110 -95 A HB 1.530 -95 A CA 55.520 -95 A CB 18.180 -96 K H 7.990 -96 K HA 3.730 -96 K HB2 1.700 -96 K HG3 1.160 -96 K HG2 -0.380 -96 K HD3 1.280 -96 K HD2 1.160 -96 K HE3 2.150 -96 K CA 58.100 -96 K CB 32.300 -96 K CG 25.680 -96 K CD 29.890 -96 K CE 41.630 -97 K H 7.250 -97 K HA 4.150 -97 K HB2 2.110 -97 K HB3 2.260 -97 K HG2 1.540 -97 K HG3 1.690 -97 K HD2 1.830 -97 K HD3 1.930 -97 K CA 59.320 -97 K CB 31.750 -98 I H 7.970 -98 I HA 2.820 -98 I HB 1.520 -98 I HG12 -2.020 -98 I HG13 0.710 -98 I HG2 -0.240 -98 I HD1 -0.020 -98 I CA 65.260 -98 I CB 37.220 -98 I CG1 25.860 -98 I CG2 15.710 -98 I CD1 14.250 -99 V H 8.210 -99 V HA 3.900 -99 V HB 2.420 -99 V HG1 1.190 -99 V HG2 1.290 -99 V CA 63.880 -99 V CB 32.150 -99 V CG1 23.900 -99 V CG2 21.800 -100 S H 7.690 -100 S HA 4.450 -100 S HB2 4.110 -100 S HB3 4.200 -100 S CA 60.240 -100 S CB 63.520 -101 D H 8.050 -101 D HA 4.830 -101 D HB2 3.110 -101 D HB3 3.110 -101 D CA 54.000 -101 D CB 39.380 -102 G H 8.090 -102 G HA2 4.190 -102 G HA3 4.000 -102 G CA 45.780 -103 N H 8.130 -103 N HA 4.960 -103 N HB2 2.830 -103 N HB3 2.750 -103 N CA 51.650 -103 N CB 38.700 -104 G H 8.170 -104 G HA2 4.250 -104 G HA3 4.060 -104 G CA 46.510 -105 M H 7.020 -105 M HA 3.850 -105 M HB2 -0.990 -105 M HB3 0.450 -105 M HG2 0.040 -105 M HG3 0.540 -105 M HE -0.020 -105 M CA 57.410 -105 M CB 29.440 -105 M CG 33.160 -105 M CE 15.390 -106 N H 7.550 -106 N HA 4.470 -106 N HB2 2.780 -106 N HB3 2.980 -106 N CA 55.980 -106 N CB 38.610 -107 A H 6.830 -107 A HA 3.870 -107 A HB 0.680 -107 A CA 53.900 -107 A CB 18.130 -108 W H 7.850 -108 W HA 4.700 -108 W HB2 3.250 -108 W HB3 3.360 -108 W HD1 7.100 -108 W HE1 9.980 -108 W HE3 7.360 -108 W HZ2 6.940 -108 W HZ3 6.520 -108 W HH2 7.220 -108 W CA 59.880 -108 W CB 28.080 -108 W CD1 124.900 -108 W CE3 120.580 -108 W CZ2 112.470 -108 W CZ3 121.480 -108 W CH2 123.400 -109 V H 8.870 -109 V HA 3.650 -109 V HB 2.180 -109 V HG1 1.040 -109 V HG2 1.120 -109 V CA 66.270 -109 V CB 31.470 -109 V CG1 20.590 -109 V CG2 22.180 -110 A H 8.000 -110 A HA 4.270 -110 A HB 1.350 -110 A CA 54.820 -110 A CB 18.800 -111 W H 7.260 -111 W HA 3.740 -111 W HB2 2.800 -111 W HB3 4.070 -111 W HD1 7.040 -111 W HE1 10.350 -111 W HE3 7.280 -111 W HZ2 7.510 -111 W HZ3 7.050 -111 W HH2 7.350 -111 W CA 60.170 -111 W CB 28.320 -111 W CD1 125.730 -111 W CE3 121.590 -111 W CZ2 114.450 -111 W CZ3 121.230 -111 W CH2 124.820 -112 R H 8.190 -112 R HA 3.400 -112 R HB2 2.040 -112 R HB3 2.120 -112 R HG2 1.840 -112 R HG3 2.010 -112 R HD2 3.370 -112 R HD3 3.440 -112 R HE 7.280 -112 R CA 59.720 -112 R CB 30.380 -112 R CG 27.380 -112 R CD 44.210 -113 N H 7.940 -113 N HA 4.550 -113 N HB2 2.680 -113 N HB3 2.680 -113 N CA 54.580 -113 N CB 39.150 -114 R H 7.650 -114 R HA 4.330 -114 R HB2 0.660 -114 R HB3 1.220 -114 R HG2 1.010 -114 R HG3 1.110 -114 R HD2 2.620 -114 R HD3 2.740 -114 R HE 6.970 -114 R CA 54.530 -114 R CB 31.390 -114 R CG 25.900 -114 R CD 41.600 -115 C H 7.330 -115 C HA 4.550 -115 C HB2 2.480 -115 C HB3 2.630 -115 C CA 60.810 -115 C CB 45.320 -116 K H 7.050 -116 K HA 3.450 -116 K HB2 -0.150 -116 K HB3 1.230 -116 K HG2 1.570 -116 K HG3 1.690 -116 K HD2 1.060 -116 K HD3 1.060 -116 K HE2 3.050 -116 K HE3 3.110 -116 K CA 58.120 -116 K CB 31.530 -116 K CG 24.000 -116 K CD 29.420 -116 K CE 42.110 -117 G H 8.660 -117 G HA2 4.140 -117 G HA3 3.830 -117 G CA 45.590 -118 T H 7.640 -118 T HA 4.760 -118 T HB 4.310 -118 T HG2 0.970 -118 T CA 60.310 -118 T CB 71.930 -118 T CG2 20.620 -119 D H 8.600 -119 D HA 5.010 -119 D HB2 2.760 -119 D HB3 2.980 -119 D CA 52.680 -119 D CB 38.100 -120 V H 8.110 -120 V HA 4.370 -120 V HB 2.180 -120 V HG1 1.090 -120 V HG2 1.130 -120 V CA 64.160 -120 V CB 31.430 -120 V CG1 18.500 -120 V CG2 22.310 -121 Q H 8.430 -121 Q HA 4.350 -121 Q HB2 2.190 -121 Q HB3 2.270 -121 Q HG2 2.500 -121 Q HG3 2.610 -121 Q CA 57.820 -121 Q CB 27.920 -121 Q CG 34.180 -122 A H 7.700 -122 A HA 3.840 -122 A HB 1.180 -122 A CA 54.890 -122 A CB 18.230 -123 W H 7.590 -123 W HA 4.140 -123 W HB2 3.410 -123 W HB3 3.530 -123 W HD1 7.550 -123 W HE1 10.730 -123 W HE3 7.530 -123 W HZ2 7.770 -123 W HZ3 7.150 -123 W HH2 7.100 -123 W CA 59.900 -123 W CB 28.760 -123 W CD1 126.850 -123 W CE3 119.090 -123 W CZ2 115.940 -123 W CZ3 121.550 -123 W CH2 125.090 -124 I H 7.550 -124 I HA 4.740 -124 I HB 2.230 -124 I HG12 1.250 -124 I HG13 1.470 -124 I HG2 0.850 -124 I HD1 0.960 -124 I CA 59.680 -124 I CB 38.370 -124 I CG1 26.830 -124 I CG2 19.180 -124 I CD1 14.380 -125 R H 7.320 -125 R HA 4.170 -125 R HB2 1.810 -125 R HB3 1.840 -125 R HG2 1.650 -125 R HG3 1.750 -125 R HD2 3.170 -125 R HD3 3.230 -125 R HE 7.120 -125 R CA 58.150 -125 R CB 30.200 -125 R CG 27.390 -125 R CD 43.340 -126 G H 9.120 -126 G HA2 4.320 -126 G HA3 3.760 -126 G CA 45.320 -127 C H 7.470 -127 C HA 4.930 -127 C HB2 2.650 -127 C HB3 3.090 -127 C CA 51.440 -127 C CB 34.750 -128 R H 8.840 -128 R HA 4.370 -128 R HB2 1.800 -128 R HB3 1.880 -128 R HG2 1.600 -128 R HG3 1.680 -128 R HD2 3.230 -128 R HD3 3.230 -128 R HE 7.120 -128 R CA 56.360 -128 R CB 28.810 -128 R CG 27.010 -128 R CD 43.320 -129 L H 7.910 -129 L HA 4.300 -129 L HB2 1.660 -129 L HB3 1.480 -129 L HG 1.440 -129 L HD1 0.740 -129 L HD2 0.860 -129 L CA 55.280 -129 L CB 43.600 -129 L CG 26.680 -129 L CD1 23.450 -129 L CD2 22.180 - -S2 -1 0.810602317913 K -2 0.81761723151 V -3 0.841518512445 F -4 0.870683908529 G -5 0.900533262218 R -6 0.904556128388 C -7 0.899180042791 E -8 0.888450437171 L -9 0.880558297196 A -10 0.886823743359 A -11 0.895375589838 A -12 0.912260171394 M -13 0.882452410472 K -14 0.841258341028 R -15 0.801229858437 H -16 0.809059302678 G -17 0.836893850552 L -18 0.869091763129 D -19 0.870948196008 N -20 0.838745662172 Y -21 0.819520375192 R -22 0.814150333092 G -23 0.844323807307 Y -24 0.867359465721 S -25 0.883596490849 L -26 0.88840178969 G -27 0.897575207766 N -28 0.917988603244 W -29 0.937101696126 V -30 0.946313671053 C -31 0.939288553673 A -32 0.930841540817 A -33 0.921733706025 K -34 0.89049717786 F -35 0.843616307248 E -36 0.825768607745 S -37 0.839110271622 N -38 0.878728731825 F -39 0.882896720116 N -40 0.862991009887 T -41 0.84472974152 Q -42 0.838113321717 A -43 0.834256060316 T -44 0.791885975873 N -45 0.772249147792 R -46 0.775966779554 N -47 0.812534490393 T -48 0.80393032632 D -49 0.772074663066 G -50 0.753207576638 S -51 0.775663136145 T -52 0.813878068893 D -53 0.833422300262 Y -54 0.829924064402 G -55 0.826189288045 I -56 0.828975763966 L -57 0.852747146341 Q -58 0.874714540916 I -59 0.901101216855 N -60 0.881329948863 S -61 0.854084408908 R -62 0.863089538158 W -63 0.899884842225 W -64 0.946560470187 C -65 0.907586007938 N -66 0.8433565375 D -67 0.723771416958 G -68 0.638343551692 R -69 0.555545006646 T -70 0.554932482847 P -71 0.582628839739 G -72 0.680404227219 S -73 0.765067849633 R -74 0.851527281108 N -75 0.879401963043 L -76 0.895586429461 C -77 0.897255017754 N -78 0.913178741742 I -79 0.916846211639 P -80 0.909264523799 C -81 0.868897746242 S -82 0.84420381192 A -83 0.834267325554 L -84 0.852339672348 L -85 0.831568359793 S -86 0.795566030406 S -87 0.807950581221 D -88 0.854021351855 I -89 0.928189367362 T -90 0.934313171012 A -91 0.935882837293 S -92 0.928576636874 V -93 0.915197205179 N -94 0.898753266937 C -95 0.879531307747 A -96 0.888679676015 K -97 0.897335631322 K -98 0.906497933292 I -99 0.829171985119 V -100 0.742509808322 S -101 0.677698976659 D -102 0.667723995944 G -103 0.720901198449 N -104 0.786794416027 G -105 0.862991904821 M -106 0.871515585767 N -107 0.87376932489 A -108 0.86528019714 W -109 0.880861919982 V -110 0.894422445628 A -111 0.906417496659 W -112 0.886031995864 R -113 0.867796572731 N -114 0.869989817309 R -115 0.883460822816 C -116 0.878182675877 K -117 0.801640918993 G -118 0.763580777223 T -119 0.722236325244 D -120 0.760236583041 V -121 0.789327246206 Q -122 0.853369571782 A -123 0.87032801297 W -124 0.859857646891 I -125 0.863954342324 R -126 0.870796002385 G -127 0.886139400302 C -128 0.670081225133 R -129 0.593933142986 L - -pH -3.60 diff --git a/train_model/shifts/R115_bmr6542.tab b/train_model/shifts/R115_bmr6542.tab deleted file mode 100644 index 4a3a303..0000000 --- a/train_model/shifts/R115_bmr6542.tab +++ /dev/null @@ -1,1286 +0,0 @@ -DATA SEQUENCE VDQATLDKLEAGFKKLQEASDCKSLLKKHLTKDVFDSIKNKKTGMGATLLDVIQSGVENLDSGVGIYAPDAESYRTFGPLFDPIIDDYHGGFKLTDKHPKEWGDINTLVDLDPGGQFIISTRVRCGRSLQGYPFNPCLTAEQYKEMEEKVSSTLSSMEDELKGTYYPLTGMSKATQQQLIDDHFLFKEGDRFLQTANACRPTGRGIFHNDAKTFLVWVNEDHLRIISMQKGGDLKTVYKRLVTAVDNIESKLPFSHDDRFGFLTFCTNLGTTMRASVHIQLPKLAKDRKVLEDIASKFNLQVRGTRGEHTESEGGVYDISNKRRLGLTEYQAVRDGILMIKMEKAAA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -2 V CA 61.580 -2 V CB 33.390 -3 D H 8.150 -3 D CA 53.940 -3 D CB 41.570 -3 D N 122.650 -4 Q H 8.640 -4 Q CA 58.480 -4 Q CB 28.340 -4 Q N 120.850 -5 A H 8.360 -5 A CA 55.300 -5 A CB 17.370 -5 A N 120.250 -6 T H 7.840 -6 T CA 66.830 -6 T N 117.250 -7 L H 8.090 -7 L CA 58.610 -7 L CB 40.530 -7 L N 123.250 -8 D H 8.980 -8 D CA 57.680 -8 D CB 39.600 -8 D N 119.650 -9 K H 7.710 -9 K CA 59.600 -9 K CB 32.720 -9 K N 121.650 -10 L H 8.710 -10 L CA 58.250 -10 L CB 41.900 -10 L N 123.350 -11 E H 9.010 -11 E CA 59.430 -11 E CB 28.390 -11 E N 119.250 -12 A H 7.980 -12 A CA 54.920 -12 A N 121.650 -13 G H 8.370 -13 G CA 47.590 -13 G N 109.550 -14 F H 8.600 -14 F CA 62.050 -14 F CB 38.730 -14 F N 122.150 -15 K H 7.620 -15 K CA 59.580 -15 K CB 32.120 -15 K N 118.550 -16 K H 7.740 -16 K CA 59.350 -16 K CB 32.220 -16 K N 119.250 -17 L H 7.750 -17 L CA 57.740 -17 L CB 41.910 -17 L N 117.550 -18 Q H 7.810 -18 Q CA 58.070 -18 Q CB 27.920 -18 Q N 116.650 -19 E H 7.680 -19 E CA 56.700 -19 E CB 29.390 -19 E N 115.950 -20 A H 7.070 -20 A CA 51.290 -20 A CB 17.960 -20 A N 123.850 -21 S H 8.110 -21 S CA 58.180 -21 S CB 64.740 -21 S N 120.550 -22 D H 8.640 -22 D CA 54.280 -22 D CB 39.370 -22 D N 118.250 -23 C H 7.640 -23 C CA 57.370 -23 C CB 27.690 -23 C N 120.950 -24 K H 8.920 -24 K CA 55.000 -24 K CB 32.040 -24 K N 129.950 -25 S H 7.800 -25 S CA 57.540 -25 S CB 66.180 -25 S N 118.550 -26 L H 8.160 -26 L CA 57.700 -26 L CB 41.050 -26 L N 120.250 -27 L H 7.870 -27 L CA 58.580 -27 L CB 40.610 -27 L N 118.450 -28 K H 7.460 -28 K CA 58.580 -28 K CB 32.040 -28 K N 117.550 -29 K H 7.450 -29 K CA 59.040 -29 K CB 33.460 -29 K N 116.750 -30 H H 7.640 -30 H CA 57.300 -30 H CB 32.320 -30 H N 111.550 -31 L H 8.240 -31 L CA 53.160 -31 L CB 38.560 -31 L N 124.050 -32 T H 7.280 -32 T CA 60.580 -32 T CB 70.430 -32 T N 114.350 -33 K H 9.230 -33 K CA 59.970 -33 K CB 31.720 -33 K N 122.350 -34 D H 8.330 -34 D CA 57.200 -34 D CB 40.140 -34 D N 115.250 -35 V H 7.430 -35 V CA 66.870 -35 V CB 31.790 -35 V N 121.650 -36 F H 9.010 -36 F CA 61.610 -36 F CB 39.190 -36 F N 120.250 -37 D H 8.850 -37 D CA 57.300 -37 D CB 39.270 -37 D N 117.550 -38 S H 7.570 -38 S CA 61.010 -38 S CB 64.050 -38 S N 113.750 -39 I H 7.360 -39 I CA 61.710 -39 I CB 39.160 -39 I N 110.750 -40 K H 7.920 -40 K CA 59.300 -40 K CB 30.190 -40 K N 119.750 -41 N H 8.170 -41 N CA 53.260 -41 N CB 39.360 -41 N N 114.750 -42 K H 7.620 -42 K CA 56.770 -42 K CB 33.720 -42 K N 120.150 -43 K H 7.880 -43 K CA 54.500 -43 K CB 36.180 -43 K N 116.450 -44 T H 9.040 -44 T CA 60.700 -44 T N 114.350 -45 G H 9.780 -45 G CA 46.910 -45 G N 111.550 -46 M H 7.760 -46 M CA 56.630 -46 M N 117.350 -47 G H 7.910 -47 G CA 45.110 -47 G N 108.050 -48 A H 7.870 -48 A CA 52.300 -48 A CB 19.750 -48 A N 124.250 -49 T H 9.510 -49 T CA 60.180 -49 T CB 72.450 -49 T N 111.550 -50 L H 10.410 -50 L CA 55.970 -50 L CB 39.770 -50 L N 119.650 -51 L H 7.970 -51 L CA 57.520 -51 L CB 41.340 -51 L N 121.450 -52 D H 6.940 -52 D CA 56.790 -52 D CB 41.400 -52 D N 114.850 -53 V H 6.920 -53 V CA 62.910 -53 V CB 32.620 -53 V N 116.850 -54 I H 7.660 -54 I CA 62.420 -54 I CB 39.610 -54 I N 109.450 -55 Q H 7.990 -55 Q CA 59.870 -55 Q CB 25.680 -55 Q N 120.250 -56 S H 9.270 -56 S CA 61.000 -56 S N 113.950 -57 G H 7.360 -57 G CA 46.530 -57 G N 108.750 -58 V H 7.420 -58 V CA 64.840 -58 V CB 31.740 -58 V N 118.750 -59 E H 7.680 -59 E CA 57.410 -59 E CB 29.710 -59 E N 115.150 -60 N H 7.810 -60 N CA 51.120 -60 N CB 38.940 -61 L CA 57.440 -61 L CB 40.850 -62 D H 9.210 -62 D CA 53.510 -62 D CB 38.120 -62 D N 115.350 -63 S H 7.440 -63 S CA 59.260 -63 S N 115.450 -64 G H 8.260 -64 G CA 46.440 -64 G N 111.550 -65 V H 8.330 -65 V CA 65.180 -65 V N 123.850 -66 G H 8.190 -66 G CA 44.770 -66 G N 103.150 -67 I H 5.980 -67 I CA 57.520 -67 I CB 40.840 -67 I N 104.250 -68 Y H 7.990 -68 Y CA 56.840 -68 Y CB 43.320 -68 Y N 117.650 -69 A H 9.510 -69 A CA 49.140 -69 A CB 20.470 -70 P CA 63.070 -70 P CB 32.830 -71 D H 7.340 -71 D CA 52.260 -71 D CB 40.310 -71 D N 113.250 -72 A H 8.070 -72 A CA 55.170 -72 A CB 18.540 -72 A N 119.650 -73 E H 7.900 -73 E CA 58.160 -73 E CB 29.610 -73 E N 118.850 -74 S H 8.650 -74 S CA 63.870 -74 S CB 62.970 -74 S N 117.050 -75 Y H 6.610 -75 Y CA 62.970 -75 Y CB 38.690 -75 Y N 117.350 -76 R H 7.720 -76 R CA 58.590 -76 R CB 30.400 -76 R N 114.450 -77 T H 8.660 -77 T CA 63.670 -77 T CB 67.110 -77 T N 120.750 -78 F H 7.790 -78 F CA 58.880 -78 F N 113.050 -79 G H 7.730 -79 G CA 49.380 -80 P CA 65.500 -80 P CB 31.950 -81 L H 7.630 -81 L CA 55.050 -81 L CB 44.440 -81 L N 112.150 -82 F H 7.910 -82 F CA 63.740 -82 F CB 39.480 -82 F N 115.250 -83 D H 10.070 -83 D CA 60.350 -83 D CB 37.080 -84 P CA 65.360 -84 P CB 29.880 -85 I H 6.600 -85 I CA 66.570 -85 I CB 36.730 -85 I N 120.050 -86 I H 8.870 -86 I CA 66.470 -86 I N 122.550 -87 D H 7.970 -87 D CA 57.500 -87 D CB 42.180 -87 D N 118.150 -88 D H 7.500 -88 D CA 56.260 -88 D CB 42.200 -88 D N 116.850 -89 Y H 8.990 -89 Y CA 62.760 -89 Y CB 38.220 -89 Y N 118.050 -90 H H 8.300 -90 H CA 57.670 -90 H N 112.450 -91 G H 7.530 -91 G CA 47.050 -91 G N 108.750 -92 G H 8.480 -92 G CA 45.450 -92 G N 110.650 -93 F H 9.990 -93 F CA 60.260 -93 F CB 39.090 -93 F N 133.450 -94 K H 9.300 -94 K CA 55.180 -94 K CB 33.120 -94 K N 126.350 -95 L H 8.570 -95 L CA 58.190 -95 L CB 41.030 -95 L N 121.750 -96 T H 6.870 -96 T CA 60.890 -96 T CB 68.680 -96 T N 101.450 -97 D H 7.000 -97 D CA 54.750 -97 D CB 40.730 -97 D N 123.050 -98 K H 7.990 -98 K CA 55.570 -98 K CB 34.930 -98 K N 115.650 -99 H H 9.120 -101 P CA 62.790 -101 P CB 31.480 -102 K H 7.850 -102 K CA 56.960 -102 K CB 31.280 -102 K N 125.650 -103 E H 8.630 -103 E CA 55.690 -103 E CB 30.830 -103 E N 129.550 -104 W H 8.570 -104 W CA 57.630 -104 W N 126.150 -105 G H 8.510 -105 G CA 43.800 -105 G N 102.350 -106 D H 7.210 -106 D CA 52.770 -106 D CB 39.600 -106 D N 114.850 -107 I H 8.660 -107 I CA 64.120 -107 I CB 37.600 -107 I N 130.450 -108 N H 8.170 -108 N CA 55.210 -108 N CB 37.810 -108 N N 114.350 -109 T H 7.690 -109 T CA 62.160 -109 T CB 70.560 -109 T N 107.750 -110 L H 7.530 -110 L CA 53.620 -110 L CB 41.050 -110 L N 123.650 -111 V H 7.690 -111 V CA 59.030 -111 V CB 35.250 -111 V N 110.150 -112 D H 7.600 -112 D CA 54.030 -112 D CB 39.960 -112 D N 116.850 -113 L H 8.350 -113 L CA 55.910 -113 L CB 42.680 -113 L N 125.250 -114 D H 7.900 -114 D CA 52.370 -114 D CB 43.000 -115 P CA 64.940 -116 G H 8.530 -116 G CA 45.470 -116 G N 106.650 -117 G H 7.840 -117 G CA 46.990 -117 G N 108.850 -118 Q H 8.630 -118 Q CA 57.240 -118 Q CB 29.550 -118 Q N 119.150 -119 F H 10.070 -119 F CA 59.820 -119 F CB 41.600 -119 F N 118.150 -120 I H 9.320 -120 I CA 63.360 -120 I CB 38.030 -120 I N 120.450 -121 I H 9.200 -121 I CA 63.400 -121 I CB 39.010 -121 I N 130.850 -122 S H 7.710 -122 S CA 58.650 -122 S CB 64.730 -122 S N 114.350 -123 T H 8.420 -123 T CA 63.490 -123 T CB 71.510 -123 T N 117.550 -124 R H 9.040 -124 R CA 54.770 -124 R CB 34.150 -124 R N 124.150 -125 V H 9.230 -125 V CA 62.140 -125 V CB 34.430 -125 V N 121.250 -126 R H 8.420 -126 R CA 52.880 -126 R CB 34.540 -126 R N 125.350 -127 C H 9.310 -127 C CA 57.190 -127 C N 119.050 -128 G H 9.050 -128 G CA 44.190 -128 G N 108.550 -129 R H 8.670 -129 R CA 53.200 -129 R CB 37.430 -129 R N 117.850 -130 S H 9.150 -130 S CA 56.280 -130 S CB 64.030 -130 S N 115.850 -131 L CA 54.860 -131 L CB 40.930 -131 L N 131.550 -132 Q H 8.540 -132 Q CA 57.410 -132 Q N 124.250 -133 G H 8.870 -133 G CA 44.750 -133 G N 110.650 -134 Y H 7.360 -134 Y CA 55.900 -134 Y CB 41.460 -135 P CA 62.410 -135 P CB 31.730 -136 F H 8.320 -136 F CA 53.150 -136 F CB 36.700 -136 F N 116.050 -137 N H 8.600 -137 N CA 58.610 -137 N CB 38.140 -138 P CA 65.680 -138 P CB 32.430 -139 C H 7.920 -139 C CA 58.370 -139 C CB 31.820 -139 C N 108.850 -140 L H 6.970 -140 L CA 56.130 -140 L CB 42.720 -140 L N 123.650 -141 T H 8.510 -141 T CA 59.730 -141 T CB 71.150 -141 T N 112.250 -142 A H 8.020 -142 A CA 56.120 -142 A CB 16.790 -142 A N 123.450 -143 E H 8.430 -143 E CA 60.040 -143 E CB 28.500 -143 E N 115.750 -144 Q H 7.750 -144 Q CA 59.150 -144 Q CB 30.600 -144 Q N 120.350 -145 Y H 8.500 -145 Y CA 64.110 -145 Y CB 38.050 -145 Y N 118.650 -146 K H 7.630 -146 K CA 59.400 -146 K CB 32.340 -146 K N 117.050 -147 E H 8.150 -147 E CA 59.430 -147 E CB 30.210 -147 E N 121.150 -148 M H 8.740 -148 M CA 59.440 -148 M CB 34.040 -148 M N 118.950 -149 E H 8.080 -149 E CA 60.060 -149 E CB 28.790 -149 E N 118.850 -150 E H 7.870 -150 E CA 59.850 -150 E CB 28.710 -150 E N 121.150 -151 K H 7.660 -151 K CA 59.410 -151 K CB 32.340 -151 K N 119.250 -152 V H 8.980 -152 V CA 66.690 -152 V CB 31.220 -152 V N 120.750 -153 S H 8.890 -153 S CA 62.600 -153 S CB 61.580 -153 S N 116.350 -154 S H 7.600 -154 S CA 61.580 -154 S CB 63.040 -154 S N 117.950 -155 T H 7.430 -155 T CA 67.330 -155 T CB 68.240 -155 T N 119.550 -156 L H 8.510 -156 L CA 57.300 -156 L CB 39.050 -156 L N 121.250 -157 S H 8.240 -157 S CA 61.590 -157 S CB 62.730 -157 S N 113.950 -158 S H 7.200 -158 S CA 58.640 -158 S CB 64.530 -158 S N 114.250 -159 M H 7.130 -159 M CA 57.210 -159 M CB 32.720 -159 M N 121.050 -160 E H 8.480 -160 E CA 54.990 -160 E CB 33.490 -160 E N 119.950 -161 D H 8.970 -161 D CA 55.860 -161 D CB 39.750 -161 D N 120.250 -162 E H 8.600 -162 E CA 58.780 -162 E CB 28.980 -162 E N 123.650 -163 L H 7.480 -163 L CA 54.420 -163 L CB 41.110 -163 L N 117.850 -164 K H 6.730 -164 K CA 56.750 -164 K N 118.150 -165 G H 8.600 -165 G CA 46.680 -165 G N 113.250 -166 T H 6.980 -166 T CA 61.840 -166 T CB 71.910 -166 T N 118.050 -167 Y H 8.470 -167 Y CA 57.400 -167 Y CB 39.980 -167 Y N 124.750 -168 Y H 9.230 -168 Y CA 54.060 -168 Y CB 38.820 -169 P CA 62.080 -169 P CB 31.130 -170 L H 8.830 -170 L CA 58.320 -170 L CB 40.760 -170 L N 121.850 -171 T H 8.260 -171 T CA 65.250 -171 T N 117.550 -172 G H 9.020 -172 G CA 45.480 -172 G N 117.350 -173 M H 7.050 -173 M CA 57.000 -173 M CB 34.030 -173 M N 121.150 -174 S H 9.120 -174 S CA 57.720 -174 S CB 65.180 -174 S N 125.950 -175 K H 8.830 -175 K CA 59.230 -175 K CB 31.240 -175 K N 122.550 -176 A H 8.340 -176 A CA 55.140 -176 A CB 17.620 -176 A N 121.250 -177 T H 7.900 -177 T CA 66.270 -177 T CB 67.940 -177 T N 118.750 -178 Q H 8.240 -178 Q CA 59.880 -178 Q CB 28.570 -178 Q N 120.850 -179 Q H 8.090 -179 Q CA 58.200 -179 Q CB 27.900 -179 Q N 116.450 -180 Q H 7.560 -180 Q CA 58.520 -180 Q CB 28.230 -180 Q N 119.150 -181 L H 7.900 -181 L CA 57.430 -181 L CB 41.920 -181 L N 117.650 -182 I H 8.560 -182 I CA 65.440 -182 I CB 37.420 -182 I N 124.050 -183 D H 8.320 -183 D CA 57.440 -183 D CB 39.370 -183 D N 124.350 -184 D H 7.000 -184 D CA 54.660 -184 D CB 40.880 -184 D N 116.350 -185 H H 7.840 -185 H CA 56.580 -185 H CB 25.550 -185 H N 113.250 -186 F H 8.530 -186 F CA 53.870 -186 F CB 40.500 -186 F N 114.850 -187 L H 7.230 -187 L CA 55.130 -187 L CB 42.950 -187 L N 120.750 -188 F H 5.670 -188 F CA 54.400 -188 F CB 39.220 -188 F N 119.250 -189 K H 8.200 -189 K CA 54.280 -189 K CB 34.620 -189 K N 117.950 -190 E H 8.240 -190 E CA 57.340 -190 E N 119.250 -191 G H 6.900 -191 G CA 45.190 -191 G N 109.350 -192 D H 7.810 -192 D CA 52.940 -192 D CB 41.190 -192 D N 118.850 -193 R H 8.250 -193 R CA 58.750 -193 R CB 28.670 -193 R N 114.350 -194 F H 7.690 -194 F CA 61.170 -194 F CB 36.780 -194 F N 121.650 -195 L H 7.360 -195 L CA 57.030 -195 L CB 41.310 -195 L N 119.550 -196 Q H 9.200 -196 Q CA 58.800 -196 Q CB 27.420 -196 Q N 120.650 -197 T H 7.590 -197 T CA 63.690 -197 T CB 69.400 -197 T N 107.850 -198 A H 6.820 -198 A CA 51.390 -198 A CB 19.130 -198 A N 120.250 -199 N H 7.840 -199 N CA 53.630 -199 N CB 34.530 -199 N N 112.550 -200 A H 7.540 -200 A CA 52.750 -200 A CB 20.590 -200 A N 114.450 -201 C H 8.410 -201 C CA 56.250 -201 C CB 29.410 -201 C N 116.950 -202 R H 9.160 -205 P CA 63.870 -205 P CB 31.270 -206 T H 8.840 -206 T CA 65.150 -206 T N 122.950 -207 G H 8.580 -207 G CA 45.980 -207 G N 112.750 -208 R H 7.660 -208 R CA 54.830 -208 R N 120.050 -209 G H 8.270 -209 G CA 45.980 -209 G N 108.250 -210 I H 8.200 -210 I CA 59.470 -210 I CB 42.520 -210 I N 118.650 -211 F H 9.670 -211 F CA 55.100 -211 F CB 45.460 -211 F N 126.650 -212 H H 7.170 -212 H CA 54.200 -212 H CB 32.510 -212 H N 120.050 -213 N H 8.690 -213 N CA 52.130 -213 N CB 38.790 -213 N N 118.450 -214 D H 9.050 -214 D CA 58.360 -214 D CB 39.310 -214 D N 127.450 -215 A H 8.110 -215 A CA 52.910 -215 A CB 19.120 -215 A N 117.450 -216 K H 7.960 -216 K CA 58.920 -216 K CB 28.800 -216 K N 113.250 -217 T H 8.820 -217 T CA 60.150 -217 T CB 70.990 -217 T N 107.350 -218 F H 7.810 -218 F CA 56.730 -218 F CB 43.030 -218 F N 123.250 -219 L H 8.640 -219 L CA 53.020 -219 L CB 46.640 -219 L N 129.750 -220 V H 9.470 -220 V CA 59.690 -220 V CB 35.830 -220 V N 122.850 -221 W H 9.150 -221 W CA 53.330 -221 W CB 32.110 -221 W N 125.750 -222 V H 9.510 -222 V CA 61.890 -222 V CB 32.400 -222 V N 129.250 -223 N H 9.150 -223 N CA 55.930 -223 N CB 36.190 -223 N N 119.650 -224 E H 7.910 -226 D CA 53.510 -226 D CB 45.050 -227 H CA 58.770 -227 H CB 31.890 -227 H N 120.850 -228 L H 8.040 -228 L CA 53.940 -228 L CB 46.070 -228 L N 110.350 -229 R H 8.360 -229 R CA 55.610 -229 R CB 32.330 -229 R N 122.850 -230 I H 8.810 -230 I CA 61.690 -230 I CB 39.800 -230 I N 127.850 -231 I H 9.040 -231 I CA 60.510 -231 I CB 41.110 -231 I N 126.650 -232 S H 8.610 -232 S CA 54.610 -232 S CB 65.900 -232 S N 119.650 -233 M H 8.900 -233 M CA 55.130 -233 M CB 35.590 -233 M N 125.650 -234 Q H 8.230 -234 Q CA 55.460 -234 Q CB 32.030 -234 Q N 110.950 -235 K H 8.260 -235 K CA 56.650 -235 K N 118.450 -236 G H 8.160 -236 G CA 44.820 -236 G N 112.150 -237 G H 8.560 -237 G CA 46.610 -237 G N 105.750 -238 D H 8.700 -238 D CA 53.320 -238 D CB 37.430 -238 D N 121.050 -239 L H 8.410 -239 L CA 57.230 -239 L CB 41.550 -239 L N 127.850 -240 K H 6.950 -240 K CA 60.690 -240 K CB 30.770 -240 K N 117.350 -241 T H 7.220 -241 T CA 66.540 -241 T CB 67.390 -241 T N 116.450 -242 V H 7.930 -242 V CA 66.520 -242 V CB 31.880 -242 V N 121.450 -243 Y H 9.110 -243 Y CA 61.030 -243 Y CB 39.160 -243 Y N 122.550 -244 K H 8.630 -244 K CA 59.730 -244 K CB 31.830 -244 K N 119.050 -245 R H 7.750 -245 R CA 59.290 -245 R CB 29.180 -245 R N 119.950 -246 L H 6.990 -246 L CA 58.730 -246 L CB 41.270 -246 L N 118.550 -247 V H 7.850 -247 V CA 65.710 -247 V CB 29.990 -247 V N 117.650 -248 T H 7.500 -248 T CA 65.830 -248 T CB 69.010 -248 T N 112.750 -249 A H 7.760 -249 A CA 55.370 -249 A CB 20.690 -249 A N 122.650 -250 V H 8.850 -250 V CA 68.250 -250 V CB 30.880 -250 V N 118.550 -251 D H 8.410 -251 D CA 57.510 -251 D CB 39.070 -251 D N 118.750 -252 N H 7.850 -252 N CA 56.580 -252 N CB 38.380 -252 N N 119.250 -253 I H 8.630 -253 I CA 66.100 -253 I CB 38.270 -253 I N 122.250 -254 E H 8.600 -254 E CA 56.970 -254 E CB 29.030 -254 E N 121.250 -255 S H 7.200 -255 S CA 61.010 -255 S CB 63.140 -255 S N 109.950 -256 K H 7.230 -256 K CA 56.390 -256 K CB 34.710 -256 K N 119.050 -257 L H 8.050 -257 L CA 51.050 -257 L CB 43.070 -258 P CA 62.670 -258 P CB 32.020 -259 F H 8.880 -259 F CA 53.690 -259 F CB 41.230 -259 F N 121.150 -260 S H 9.000 -260 S CA 59.440 -260 S CB 63.750 -260 S N 118.050 -261 H H 9.040 -261 H CA 56.050 -261 H CB 31.860 -261 H N 129.650 -262 D H 8.410 -262 D CA 52.870 -262 D CB 47.920 -262 D N 127.850 -263 D H 8.720 -263 D CA 56.870 -263 D CB 40.660 -263 D N 125.150 -264 R H 8.190 -264 R CA 58.270 -264 R CB 29.750 -264 R N 116.850 -265 F H 8.430 -265 F CA 56.910 -265 F N 114.450 -266 G H 7.620 -266 G CA 45.510 -266 G N 106.250 -267 F H 8.400 -267 F CA 61.460 -267 F CB 37.420 -267 F N 124.650 -268 L H 6.390 -268 L CA 55.080 -268 L CB 42.600 -268 L N 117.750 -269 T H 6.370 -269 T CA 59.220 -269 T CB 71.920 -269 T N 110.650 -270 F H 9.850 -270 F CA 53.190 -270 F CB 39.460 -270 F N 125.150 -271 C H 9.050 -273 T CA 63.660 -273 T CB 68.820 -274 N H 7.600 -274 N CA 53.150 -274 N CB 39.720 -275 L CA 54.510 -276 G H 7.230 -276 G CA 45.670 -276 G N 104.850 -277 T H 9.340 -277 T CA 63.040 -277 T CB 70.360 -278 T CA 65.030 -278 T CB 70.790 -279 M H 8.570 -279 M CA 56.440 -279 M CB 35.230 -279 M N 122.950 -280 R H 8.830 -280 R CA 55.430 -280 R CB 32.380 -280 R N 127.850 -281 A H 9.950 -281 A CA 50.290 -281 A CB 20.190 -281 A N 135.750 -282 S H 9.470 -282 S CA 57.040 -282 S CB 66.170 -282 S N 114.950 -283 V H 8.830 -283 V CA 59.140 -283 V CB 35.120 -283 V N 116.950 -284 H H 8.400 -284 H CA 53.970 -284 H CB 30.800 -284 H N 123.850 -285 I H 9.770 -285 I CA 59.210 -285 I CB 43.580 -285 I N 126.550 -286 Q H 8.850 -286 Q CA 54.560 -286 Q CB 30.480 -286 Q N 127.650 -287 L H 8.420 -287 L CA 51.390 -287 L CB 42.630 -288 P CA 65.600 -288 P CB 31.750 -289 K H 11.670 -289 K CA 59.580 -289 K CB 31.040 -289 K N 123.550 -290 L H 10.670 -290 L CA 57.550 -290 L CB 40.730 -290 L N 126.750 -291 A H 8.200 -291 A CA 53.960 -291 A CB 19.260 -291 A N 117.950 -292 K H 7.210 -292 K CA 57.220 -292 K CB 31.780 -292 K N 114.850 -293 D H 7.830 -293 D CA 52.750 -293 D CB 40.500 -293 D N 121.750 -294 R H 8.070 -294 R CA 58.980 -294 R CB 29.590 -294 R N 121.650 -295 K H 8.300 -295 K CA 59.200 -295 K CB 31.540 -295 K N 119.050 -296 V H 7.500 -296 V CA 66.030 -296 V CB 31.410 -296 V N 119.650 -297 L H 7.060 -297 L CA 58.380 -297 L CB 41.580 -297 L N 119.650 -298 E H 8.320 -298 E CA 59.110 -298 E CB 28.700 -298 E N 116.850 -299 D H 8.380 -299 D CA 57.560 -299 D CB 40.250 -299 D N 121.850 -300 I H 8.060 -300 I CA 65.210 -300 I CB 37.770 -300 I N 121.250 -301 A H 8.220 -301 A CA 55.870 -301 A N 120.150 -302 S H 8.410 -302 S CA 62.320 -302 S N 112.650 -303 K H 7.640 -303 K CA 58.880 -303 K CB 31.560 -303 K N 122.950 -304 F H 7.310 -304 F CA 57.920 -304 F CB 39.190 -304 F N 115.350 -305 N H 7.550 -305 N CA 55.010 -305 N CB 37.610 -305 N N 110.550 -306 L H 8.740 -306 L CA 53.120 -306 L CB 42.440 -306 L N 117.150 -307 Q H 9.330 -307 Q CA 54.070 -307 Q CB 31.090 -307 Q N 120.550 -308 V H 8.880 -308 V CA 61.400 -308 V CB 32.590 -308 V N 125.650 -309 R H 8.870 -309 R CA 54.670 -309 R N 127.450 -310 G H 8.850 -310 G CA 45.300 -310 G N 111.750 -311 T H 8.090 -311 T CA 62.110 -311 T CB 69.570 -311 T N 113.450 -312 R H 8.330 -312 R CA 55.710 -312 R N 122.050 -313 G H 8.070 -313 G CA 46.240 -313 G N 109.550 -314 E H 8.640 -314 E CA 57.150 -314 E CB 29.510 -314 E N 121.050 -315 H H 8.440 -315 H CA 55.910 -315 H CB 29.410 -315 H N 117.950 -316 T H 7.800 -316 T CA 62.490 -316 T CB 69.700 -316 T N 113.750 -317 E H 8.610 -317 E CA 57.510 -317 E CB 29.270 -317 E N 122.350 -318 S H 8.110 -318 S CA 58.430 -318 S CB 63.890 -318 S N 115.450 -319 E H 8.250 -319 E CA 56.710 -319 E N 123.250 -320 G H 8.290 -320 G CA 45.420 -320 G N 109.950 -321 G H 8.050 -321 G CA 46.440 -321 G N 107.650 -322 V H 7.160 -322 V CA 61.610 -322 V CB 31.490 -322 V N 118.750 -323 Y H 9.080 -323 Y CA 57.510 -323 Y CB 42.460 -323 Y N 125.750 -324 D H 9.000 -324 D CA 53.380 -324 D CB 43.160 -324 D N 121.750 -325 I H 9.070 -325 I CA 59.660 -325 I CB 38.110 -325 I N 127.650 -326 S H 8.590 -326 S CA 56.560 -326 S CB 68.020 -326 S N 118.250 -327 N H 8.700 -327 N CA 54.910 -327 N CB 37.860 -327 N N 116.550 -328 K H 8.530 -328 K CA 58.200 -328 K CB 34.450 -328 K N 121.750 -329 R H 8.850 -329 R CA 57.800 -329 R CB 32.420 -329 R N 117.750 -330 R H 9.450 -330 R CA 56.850 -330 R CB 33.380 -330 R N 120.350 -331 L H 8.290 -331 L CA 53.690 -331 L N 122.950 -332 G H 12.090 -332 G CA 44.940 -332 G N 115.650 -333 L H 7.440 -333 L CA 54.180 -333 L CB 42.410 -333 L N 122.350 -334 T H 8.130 -334 T CA 59.840 -334 T CB 72.750 -334 T N 107.250 -335 E H 10.290 -335 E CA 62.940 -335 E CB 27.520 -335 E N 123.050 -336 Y H 7.900 -336 Y CA 61.600 -336 Y CB 37.550 -336 Y N 115.250 -337 Q H 8.060 -337 Q CA 59.030 -337 Q CB 28.340 -337 Q N 116.750 -338 A H 8.460 -338 A CA 55.210 -338 A CB 18.240 -338 A N 122.250 -339 V H 8.170 -339 V CA 65.500 -339 V N 115.950 -340 R H 8.410 -344 D CA 57.470 -345 G H 7.800 -345 G CA 46.960 -345 G N 108.250 -346 I H 8.400 -346 I CA 62.340 -346 I CB 33.880 -346 I N 121.950 -347 L H 8.490 -349 M CA 60.230 -350 I H 8.260 -350 I CA 65.970 -350 I CB 37.490 -350 I N 118.450 -351 K H 7.740 -351 K CA 59.910 -351 K CB 31.800 -351 K N 119.950 -352 M H 7.990 -352 M CA 57.390 -352 M CB 31.000 -352 M N 117.650 -353 E H 8.520 -353 E CA 59.140 -353 E CB 28.760 -353 E N 125.150 -354 K H 8.160 -354 K CA 59.150 -354 K CB 32.440 -354 K N 116.750 -355 A H 7.380 -355 A CA 52.560 -355 A CB 19.080 -355 A N 119.450 -356 A H 7.310 -356 A CA 52.550 -356 A CB 18.590 -356 A N 122.950 -357 A H 7.930 - -S2 -15 0.906440272543 K -26 0.874454160629 L -28 0.885274597659 K -42 0.64949075927 K -50 0.891811006903 L -85 0.957213586407 I -87 0.950954579265 D -91 0.8944447661 G -112 0.91770241801 D -124 0.885505802982 R -147 0.89473864297 E -160 0.848410522712 E -178 0.91306430188 Q -186 0.933292341932 F -198 0.878500629995 A -235 0.450150673373 K -242 0.910296293696 V -255 0.913075607651 S -265 0.831025635973 F -289 0.950046572618 K -293 0.809132949188 D - -pH -6.50 diff --git a/train_model/shifts/R116_bmr4299.tab b/train_model/shifts/R116_bmr4299.tab deleted file mode 100644 index 95906ba..0000000 --- a/train_model/shifts/R116_bmr4299.tab +++ /dev/null @@ -1,1069 +0,0 @@ -DATA SEQUENCE TVAYIAIGSNLASLEQVNAALKALGDIPESHILTVSSFYRTPLGPQDQPDYLNAAVALETSLAPEELLNHTQRIELGRKERWGPTLDDIMLFGNEVINTERLTVPHYDMKNRGFMLWPLFEIAPELVFPDGEMLRQILHTRAFDKLNKW - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -201 T HA 3.510 -201 T HB 3.430 -201 T HG2 0.420 -201 T CA 62.020 -201 T CB 69.450 -202 V H 8.600 -202 V HA 4.140 -202 V HB 1.640 -202 V HG1 0.660 -202 V HG2 0.030 -202 V CA 62.650 -202 V N 128.210 -203 A H 9.190 -203 A HA 4.840 -203 A HB 1.120 -203 A CA 48.960 -203 A CB 20.910 -203 A N 132.180 -204 Y H 8.390 -204 Y HA 5.500 -204 Y HB2 2.610 -204 Y HB3 2.610 -204 Y CA 56.750 -204 Y CB 40.150 -204 Y N 119.190 -205 I H 9.370 -205 I HA 4.880 -205 I HB 1.870 -205 I HG12 1.580 -205 I HG13 1.400 -205 I HG2 0.870 -205 I HD1 0.700 -205 I CA 59.550 -205 I CB 41.790 -205 I CG2 16.890 -205 I CD1 14.270 -205 I N 126.000 -206 A H 9.700 -206 A HA 4.990 -206 A HB 1.700 -206 A CA 51.130 -206 A CB 20.820 -206 A N 131.690 -207 I H 8.610 -207 I HA 4.760 -207 I HB 1.340 -207 I HG12 1.440 -207 I HG13 1.440 -207 I HG2 0.570 -207 I HD1 0.690 -207 I CA 59.750 -207 I CB 40.650 -207 I N 121.830 -208 G H 8.750 -208 G HA2 5.540 -208 G HA3 3.770 -208 G CA 44.750 -208 G N 114.820 -209 S H 8.460 -209 S N 115.160 -210 N H 8.050 -210 N N 124.340 -211 L H 7.370 -211 L N 119.900 -212 A H 7.620 -212 A N 123.760 -213 S H 7.620 -213 S N 110.300 -215 L H 8.050 -215 L HA 3.390 -215 L HB2 1.550 -215 L HB3 1.350 -215 L HG 0.840 -215 L HD1 0.520 -215 L HD2 0.520 -215 L CA 59.300 -215 L N 121.100 -216 E H 8.160 -216 E N 118.020 -217 Q H 8.070 -217 Q N 121.510 -218 V H 8.320 -218 V HA 3.240 -218 V HB 1.540 -218 V HG1 0.540 -218 V HG2 0.250 -218 V CA 67.140 -218 V CG2 20.500 -218 V CG1 23.560 -218 V N 120.300 -219 N H 8.420 -219 N N 118.540 -220 A H 8.020 -220 A N 123.990 -221 A H 8.380 -221 A N 123.470 -222 L H 8.420 -222 L HA 3.850 -222 L HB2 1.990 -222 L HB3 1.340 -222 L HG 1.750 -222 L HD1 0.970 -222 L HD2 0.750 -222 L CA 58.210 -222 L CB 41.550 -222 L N 118.540 -223 K H 7.750 -223 K HA 3.880 -223 K HB2 1.850 -223 K HB3 1.850 -223 K HG2 1.420 -223 K HG3 1.330 -223 K HD2 1.580 -223 K HD3 1.580 -223 K HE2 2.890 -223 K HE3 2.890 -223 K CA 59.180 -223 K CG 24.750 -223 K N 120.850 -224 A H 7.760 -224 A HA 4.090 -224 A HB 1.430 -224 A CA 54.940 -224 A N 121.190 -225 L H 8.710 -225 L HA 3.780 -225 L HB2 1.990 -225 L HB3 1.150 -225 L HG 1.820 -225 L HD1 0.710 -225 L HD2 0.710 -225 L CA 57.310 -225 L CB 42.150 -225 L CD1 23.550 -225 L CD2 23.550 -225 L N 121.380 -226 G H 7.520 -226 G HA2 3.780 -226 G HA3 3.780 -226 G CA 45.830 -226 G N 102.630 -227 D H 7.230 -227 D HA 4.790 -227 D HB2 2.800 -227 D HB3 2.480 -227 D CA 53.390 -227 D CB 41.650 -227 D N 118.770 -228 I H 7.050 -228 I HA 3.690 -228 I HB 1.440 -228 I HG12 0.680 -228 I HG13 0.680 -228 I HG2 0.900 -228 I HD1 0.510 -228 I CA 61.050 -228 I CB 37.790 -228 I N 124.760 -229 P HA 4.220 -229 P HB2 2.300 -229 P HB3 1.800 -229 P HG2 1.930 -229 P HG3 1.930 -229 P HD2 3.540 -229 P HD3 2.660 -229 P CA 63.130 -229 P CB 32.500 -229 P CD 50.590 -230 E H 8.780 -230 E HA 3.820 -230 E HB2 2.310 -230 E HB3 1.830 -230 E HG2 2.080 -230 E HG3 2.000 -230 E CA 56.790 -230 E N 114.870 -231 S H 7.180 -231 S HA 5.820 -231 S HB2 3.490 -231 S CA 57.250 -231 S CB 67.570 -231 S N 110.970 -232 H H 8.870 -232 H HA 4.780 -232 H HB2 3.180 -232 H HB3 2.950 -232 H CA 55.220 -232 H CB 30.850 -232 H N 116.900 -233 I H 8.980 -233 I HA 3.770 -233 I HB 1.650 -233 I HG12 1.470 -233 I HG13 0.660 -233 I HG2 0.760 -233 I CA 62.930 -233 I CB 39.040 -233 I CG1 28.950 -233 I CG2 12.940 -233 I N 123.700 -234 L H 9.070 -234 L HA 4.390 -234 L HB2 1.440 -234 L HB3 1.610 -234 L HG 1.530 -234 L HD1 0.730 -234 L HD2 0.710 -234 L CA 55.890 -234 L N 128.870 -235 T H 7.300 -235 T HA 4.460 -235 T HB 3.980 -235 T HG2 1.130 -235 T CA 61.130 -235 T CB 62.740 -235 T N 111.360 -236 V H 8.410 -236 V HA 4.700 -236 V HB 1.830 -236 V HG1 1.210 -236 V HG2 0.980 -236 V CA 60.920 -236 V CB 34.980 -236 V N 125.080 -237 S H 9.150 -237 S HA 4.150 -237 S HB2 3.990 -237 S HB3 4.930 -237 S CA 59.270 -237 S CB 65.730 -237 S N 123.000 -238 S H 9.370 -238 S HA 4.200 -238 S HB2 3.650 -238 S HB3 3.770 -238 S CA 59.840 -238 S N 112.960 -239 F H 8.610 -239 F HA 5.300 -239 F HB2 3.180 -239 F HB3 2.710 -239 F CA 53.650 -239 F CB 37.480 -239 F N 121.830 -240 Y H 9.430 -240 Y HA 4.980 -240 Y HB2 2.820 -240 Y HB3 2.950 -240 Y CA 58.450 -240 Y CB 41.040 -240 Y N 123.450 -241 R H 8.310 -241 R HA 5.600 -241 R HB2 1.560 -241 R HB3 1.610 -241 R HG2 1.410 -241 R HG3 1.410 -241 R HD2 2.660 -241 R HD3 3.140 -241 R CA 54.480 -241 R CB 34.360 -241 R CG 24.720 -241 R CD 42.690 -241 R N 122.760 -242 T H 8.310 -242 T HA 4.400 -242 T HB 4.350 -242 T HG2 1.050 -242 T CA 59.960 -242 T CB 70.080 -242 T N 126.620 -244 P HA 4.340 -244 P HB2 2.050 -244 P HB3 1.810 -244 P HG2 1.930 -244 P HG3 1.780 -244 P HD2 3.850 -244 P HD3 3.650 -244 P CA 62.320 -244 P CB 32.200 -245 L H 8.220 -245 L HA 4.290 -245 L HB2 1.490 -245 L HB3 1.570 -245 L HG 1.360 -245 L HD1 0.830 -245 L HD2 0.830 -245 L CA 54.850 -245 L N 121.870 -246 G H 8.160 -246 G HA2 4.120 -246 G HA3 3.830 -246 G CA 44.050 -246 G N 110.830 -247 P HA 4.320 -247 P HB2 1.930 -247 P HB3 2.220 -247 P HG2 1.760 -247 P HG3 1.850 -247 P HD2 3.600 -247 P HD3 3.540 -247 P CA 63.310 -248 Q HA 4.350 -248 Q HB2 1.930 -248 Q HB3 1.930 -248 Q HG2 2.320 -248 Q HG3 2.320 -248 Q CA 55.980 -248 Q CB 27.090 -248 Q CG 33.740 -249 D H 7.490 -249 D HA 4.490 -249 D HB2 2.550 -249 D HB3 2.660 -249 D CA 54.090 -249 D CB 39.610 -249 D N 120.360 -250 Q H 8.360 -250 Q HA 4.430 -250 Q HB2 1.670 -250 Q HB3 2.190 -250 Q HG2 2.210 -250 Q HG3 2.020 -250 Q CA 53.650 -250 Q CB 27.910 -250 Q CG 35.510 -250 Q N 119.620 -251 P HA 4.350 -251 P HB2 1.800 -251 P HB3 2.230 -251 P HG2 1.770 -251 P HG3 1.940 -251 P HD2 3.620 -251 P HD3 3.430 -251 P CA 62.420 -251 P CB 32.250 -251 P CD 50.550 -252 D H 7.910 -252 D HA 4.460 -252 D HB2 2.350 -252 D HB3 2.350 -252 D CA 54.820 -252 D N 119.320 -253 Y H 8.490 -253 Y HA 4.760 -253 Y HB2 3.070 -253 Y HB3 3.210 -253 Y CA 56.450 -253 Y N 119.450 -254 L H 8.550 -254 L HA 5.290 -254 L HB2 0.830 -254 L HB3 0.830 -254 L HG 1.050 -254 L HD1 0.050 -254 L HD2 -0.600 -254 L CA 54.400 -254 L CB 43.770 -254 L CG 28.120 -254 L N 125.770 -255 N H 9.020 -255 N HA 5.940 -255 N HB2 3.090 -255 N HB3 2.320 -255 N CA 52.930 -255 N CB 44.860 -255 N N 122.380 -256 A H 9.110 -256 A HA 4.800 -256 A HB 1.360 -256 A CA 51.420 -256 A CB 23.190 -256 A N 121.870 -257 A H 9.300 -257 A HA 5.530 -257 A HB 1.230 -257 A CA 50.910 -257 A N 122.510 -258 V H 9.150 -258 V HA 4.770 -258 V HB 1.860 -258 V HG1 0.850 -258 V HG2 0.850 -258 V CA 59.700 -258 V N 118.020 -259 A H 8.490 -259 A HA 4.720 -259 A HB 1.140 -259 A CA 49.930 -259 A N 128.280 -260 L H 9.210 -260 L HA 4.640 -260 L HB2 1.710 -260 L HB3 1.710 -260 L HG 1.170 -260 L HD1 0.620 -260 L HD2 0.540 -260 L CA 53.040 -260 L CB 47.140 -260 L CG 26.570 -260 L N 128.140 -261 E H 8.730 -261 E HA 4.600 -261 E HB2 1.600 -261 E HB3 1.210 -261 E HG2 1.830 -261 E HG3 2.100 -261 E CA 54.780 -261 E CB 29.630 -261 E CG 35.890 -261 E N 128.690 -262 T H 9.080 -262 T HA 5.410 -262 T HB 3.710 -262 T HG2 1.010 -262 T CA 60.480 -262 T CB 70.730 -262 T CG2 18.090 -262 T N 121.080 -263 S H 8.170 -263 S HA 4.880 -263 S HB2 3.970 -263 S HB3 3.940 -263 S CA 57.620 -263 S CB 63.750 -263 S N 122.450 -264 L H 8.480 -264 L HA 4.140 -264 L HB2 1.650 -264 L HB3 1.300 -264 L HG 1.410 -264 L HD1 0.630 -264 L HD2 0.660 -264 L CA 54.620 -264 L CB 42.650 -264 L N 123.710 -265 A H 8.310 -265 A HA 4.520 -265 A HB 1.360 -265 A CA 50.250 -265 A N 122.520 -266 P HA 4.330 -266 P HB2 2.520 -266 P HB3 1.780 -266 P HG2 1.310 -266 P HG3 1.930 -266 P HD2 3.110 -266 P HD3 3.230 -266 P CA 65.950 -266 P CB 30.450 -267 E H 8.750 -267 E HA 3.670 -267 E HB2 1.810 -267 E HB3 1.810 -267 E HG2 2.120 -267 E HG3 1.980 -267 E CA 59.570 -267 E N 113.910 -268 E H 6.870 -268 E HA 4.250 -268 E HB2 2.100 -268 E HB3 2.200 -268 E HG2 2.310 -268 E HG3 2.310 -268 E CA 57.740 -268 E N 118.750 -269 L H 8.070 -269 L N 121.170 -270 L H 7.940 -270 L N 120.000 -271 N H 7.580 -271 N HA 4.250 -271 N HB2 2.950 -271 N HB3 2.480 -271 N CA 55.790 -271 N CB 36.780 -271 N N 117.130 -272 H H 7.620 -272 H HA 4.320 -272 H HB2 3.300 -272 H HB3 2.860 -272 H CA 61.090 -272 H N 118.400 -273 T H 9.080 -273 T HA 3.830 -273 T HB 4.150 -273 T HG2 0.980 -273 T CA 66.930 -273 T N 114.060 -274 Q H 8.790 -274 Q HA 4.140 -274 Q HB2 2.120 -274 Q HB3 2.160 -274 Q HG2 2.360 -274 Q HG3 2.320 -274 Q CG 33.650 -274 Q N 121.490 -275 R H 7.550 -275 R HA 4.080 -275 R HB2 2.320 -275 R HB3 1.780 -275 R HG2 1.460 -275 R HG3 1.570 -275 R HD2 3.080 -275 R HD3 3.220 -275 R CA 59.280 -275 R N 121.260 -276 I H 8.100 -276 I HA 3.660 -276 I HB 1.780 -276 I HG12 0.760 -276 I HG13 0.760 -276 I HG2 0.650 -276 I HD1 0.870 -276 I CA 65.570 -276 I N 121.390 -277 E HA 3.610 -277 E HB2 1.790 -277 E HB3 1.790 -277 E HG2 2.570 -277 E HG3 1.970 -277 E CA 60.450 -277 E CG 37.050 -278 L HA 3.990 -278 L HB2 1.740 -278 L HB3 1.520 -278 L HG 1.630 -278 L HD1 0.720 -278 L HD2 0.660 -278 L CB 41.820 -278 L CG 26.650 -278 L CD1 22.730 -278 L CD2 24.530 -281 G H 7.900 -281 G HA2 4.090 -281 G HA3 4.090 -281 G CA 47.030 -281 G N 107.330 -284 R H 8.330 -284 R N 119.630 -285 K H 8.170 -285 K N 119.930 -287 E HA 3.810 -287 E HB2 1.900 -287 E HB3 1.980 -287 E HG2 2.080 -287 E HG3 2.000 -287 E CA 56.670 -288 R H 7.470 -288 R N 119.930 -289 W HA 4.760 -289 W HB2 3.070 -289 W HB3 3.200 -289 W CA 57.060 -289 W CB 29.630 -290 G HA2 4.050 -290 G HA3 3.680 -290 G CA 44.410 -291 P HA 4.290 -291 P HB2 2.170 -291 P HB3 1.760 -291 P HG2 1.850 -291 P HG3 1.860 -291 P HD2 3.530 -291 P HD3 3.530 -291 P CA 62.330 -291 P CB 32.500 -291 P CD 49.280 -293 T HA 4.790 -293 T HB 4.510 -293 T HG2 1.050 -293 T CA 61.450 -294 L H 7.070 -294 L HA 4.680 -294 L HB2 1.470 -294 L HB3 1.470 -294 L HG 0.990 -294 L HD1 0.560 -294 L HD2 0.560 -294 L CA 53.650 -294 L N 122.300 -295 D HA 4.940 -295 D HB2 2.480 -295 D HB3 2.480 -295 D CA 52.520 -297 D H 8.560 -297 D CA 52.300 -297 D N 120.500 -298 I H 9.610 -298 I HA 4.070 -298 I HB 2.000 -298 I HG12 1.760 -298 I HG2 0.830 -298 I HD1 0.710 -298 I CA 63.050 -298 I N 125.550 -299 M H 9.250 -299 M HA 4.440 -299 M HB2 2.560 -299 M HB3 2.590 -299 M HG2 2.150 -299 M HG3 2.210 -299 M CA 60.050 -299 M N 127.490 -300 L H 7.420 -300 L HA 4.680 -300 L HB2 1.900 -300 L HB3 1.700 -300 L HG 1.460 -300 L HD1 0.990 -300 L HD2 0.560 -300 L CA 53.960 -300 L N 113.530 -301 F H 9.610 -301 F HA 4.440 -301 F HB2 3.220 -301 F HB3 2.210 -301 F CA 57.530 -301 F CB 41.220 -301 F N 126.430 -302 G H 8.290 -302 G HA2 3.760 -302 G HA3 3.760 -302 G CA 47.360 -302 G N 114.750 -303 N H 9.130 -303 N HA 5.060 -303 N HB2 2.890 -303 N HB3 2.560 -303 N CA 51.700 -303 N CB 39.010 -303 N N 127.600 -304 E H 8.200 -304 E HA 4.160 -304 E HB2 2.050 -304 E HG2 2.480 -304 E HG3 2.410 -304 E CA 57.450 -304 E CB 30.530 -304 E N 118.070 -305 V H 8.070 -305 V HA 4.540 -305 V HB 1.900 -305 V HG1 0.920 -305 V HG2 0.920 -305 V CA 61.670 -305 V CB 32.840 -305 V N 120.250 -306 I H 9.200 -306 I HA 4.220 -306 I HB 1.290 -306 I HG12 0.970 -306 I HG13 0.970 -306 I HG2 0.840 -306 I HD1 0.570 -306 I CA 60.520 -306 I CG1 17.560 -306 I CG2 13.770 -306 I N 128.950 -307 N H 9.090 -307 N HA 5.330 -307 N HB2 2.620 -307 N HB3 2.560 -307 N CA 52.980 -307 N CB 41.840 -307 N N 127.230 -308 T H 8.570 -308 T HA 4.810 -308 T HB 4.550 -308 T HG2 1.120 -308 T CA 59.280 -308 T CB 72.540 -308 T N 114.990 -309 E HA 3.910 -309 E HB2 1.910 -309 E HG2 2.180 -309 E HG3 1.850 -309 E CA 59.050 -309 E CB 29.050 -309 E CG 36.860 -310 R H 7.850 -310 R HA 4.130 -310 R HB2 1.290 -310 R HB3 1.500 -310 R HG2 1.650 -310 R HD2 3.130 -310 R CA 56.710 -310 R N 114.220 -311 L H 7.360 -311 L HA 3.970 -311 L HB2 1.320 -311 L HB3 0.700 -311 L HG 0.870 -311 L HD1 0.300 -311 L HD2 0.260 -311 L CA 53.320 -311 L N 120.360 -312 T H 8.380 -312 T HA 5.050 -312 T HB 3.950 -312 T HG2 1.240 -312 T CA 62.860 -312 T CB 71.240 -312 T N 123.510 -313 V H 9.220 -313 V HA 4.160 -313 V HB 1.790 -313 V HG1 1.000 -313 V HG2 0.740 -313 V CA 59.200 -313 V CB 37.210 -313 V N 126.680 -314 P HA 5.180 -314 P HB2 2.680 -314 P HB3 1.960 -314 P HG2 2.370 -314 P HG3 1.910 -314 P HD2 3.560 -314 P HD3 4.060 -314 P CA 62.330 -314 P CB 34.350 -314 P CG 26.060 -315 H H 8.700 -315 H HA 4.490 -315 H HB2 2.550 -315 H HB3 2.060 -315 H CA 59.050 -315 H CB 31.180 -315 H N 125.220 -316 Y HA 4.340 -316 Y HB2 3.190 -316 Y HB3 3.080 -316 Y CA 60.050 -317 D H 8.660 -317 D N 123.690 -318 M H 7.490 -318 M HA 3.800 -318 M HB2 2.790 -318 M HB3 1.870 -318 M HG2 3.050 -318 M HG3 2.040 -318 M CA 59.790 -318 M N 120.360 -319 K H 7.990 -319 K HA 3.670 -319 K HB2 1.460 -319 K HB3 1.550 -319 K HG2 1.180 -319 K HG3 1.140 -319 K HD2 1.390 -319 K HD3 1.580 -319 K HE2 3.150 -319 K CA 58.910 -319 K CB 31.560 -319 K N 115.280 -320 N H 7.470 -320 N HA 4.930 -320 N HB2 2.490 -320 N HB3 2.890 -320 N CA 52.160 -320 N N 110.840 -321 R H 6.960 -321 R HA 4.210 -321 R HB2 1.300 -321 R HB3 1.290 -321 R HG2 0.960 -321 R HD2 2.730 -321 R CA 53.350 -321 R N 119.090 -322 G HA2 3.930 -322 G HA3 2.700 -322 G CA 47.470 -323 F H 7.020 -323 F HA 4.230 -323 F HB2 3.030 -323 F HB3 2.880 -323 F CA 57.550 -323 F CB 37.180 -323 F N 112.750 -324 M H 6.420 -324 M HA 4.260 -324 M HB2 1.460 -324 M HB3 1.460 -324 M N 117.520 -325 L H 7.250 -325 L HA 3.630 -325 L HB2 0.820 -325 L HB3 0.980 -325 L HG 1.700 -325 L HD1 0.360 -325 L HD2 0.230 -325 L CA 57.320 -325 L CB 42.840 -325 L CG 21.630 -325 L CD1 26.380 -325 L N 115.650 -326 W H 8.530 -326 W HA 4.640 -326 W HB2 2.860 -326 W HB3 2.860 -326 W CA 61.950 -326 W N 117.200 -327 P HA 4.310 -327 P HB2 2.510 -327 P HB3 1.810 -327 P HG2 1.910 -327 P HG3 1.310 -327 P HD2 3.140 -327 P HD3 3.080 -327 P CA 65.820 -327 P CB 30.530 -328 L H 6.440 -328 L HA 3.690 -328 L HB2 1.110 -328 L HB3 1.110 -328 L HG 1.110 -328 L HD1 0.450 -328 L HD2 0.230 -328 L CA 56.940 -328 L N 115.290 -329 F H 8.470 -329 F HA 3.800 -329 F HB2 3.050 -329 F HB3 2.800 -329 F CA 59.900 -329 F N 119.340 -330 E H 7.450 -330 E HA 3.750 -330 E HB2 2.180 -330 E HB3 2.400 -330 E HG2 2.180 -330 E HG3 2.430 -330 E CA 58.780 -330 E N 116.690 -331 I H 6.820 -331 I HA 4.410 -331 I HB 1.830 -331 I HG12 1.750 -331 I HG2 0.750 -331 I HD1 0.920 -331 I CA 61.200 -331 I CB 38.790 -331 I N 106.630 -332 A H 8.260 -332 A HA 4.660 -332 A HB 0.900 -332 A CA 50.550 -332 A CB 18.740 -332 A N 128.790 -333 P HA 4.020 -333 P HB2 1.510 -333 P HB3 1.420 -333 P HG2 1.640 -333 P HD2 3.300 -333 P HD3 3.000 -333 P CA 64.500 -333 P CB 31.240 -333 P CG 27.050 -334 E H 8.170 -334 E HA 4.430 -334 E HB2 2.200 -334 E HB3 1.660 -334 E HG2 2.200 -334 E HG3 2.020 -334 E CA 53.940 -334 E CB 35.600 -334 E CG 27.550 -334 E N 115.200 -335 L H 7.180 -335 L HA 3.720 -335 L HB2 1.630 -335 L HB3 1.210 -335 L HG 1.110 -335 L HD1 -0.030 -335 L HD2 0.290 -335 L CA 57.740 -335 L CB 42.150 -335 L CG 26.490 -335 L N 122.580 -336 V H 8.310 -336 V HA 4.410 -336 V HB 1.840 -336 V HG1 0.910 -336 V HG2 0.910 -336 V CA 60.930 -336 V CB 33.990 -336 V N 128.190 -337 F H 9.100 -337 F HA 4.110 -337 F HB2 3.250 -337 F HB3 3.080 -337 F CA 58.560 -337 F CB 38.130 -337 F N 125.830 -338 P HA 4.340 -338 P HB2 1.900 -338 P HB3 1.770 -338 P HG2 1.860 -338 P HG3 1.900 -338 P HD2 3.560 -338 P HD3 2.290 -338 P CA 65.570 -339 D H 7.400 -339 D HA 4.400 -339 D HB2 2.470 -339 D HB3 2.920 -339 D CA 53.360 -339 D CB 40.140 -339 D N 111.670 -340 G H 8.280 -340 G HA2 4.300 -340 G HA3 3.420 -340 G CA 44.640 -340 G N 108.810 -341 E H 7.880 -341 E HA 4.190 -341 E HB2 1.630 -341 E HB3 1.780 -341 E HG2 2.190 -341 E HG3 1.960 -341 E CA 57.070 -341 E CB 30.310 -341 E N 121.420 -342 M H 9.150 -342 M HA 4.700 -342 M HB2 2.160 -342 M HB3 1.970 -342 M HG2 2.700 -342 M HG3 2.550 -342 M CA 55.710 -342 M N 123.370 -343 L H 8.310 -343 L HA 4.000 -343 L HB2 1.240 -343 L HG 0.900 -343 L HD1 0.840 -343 L CA 58.580 -343 L CB 40.320 -343 L N 127.510 -344 R H 9.490 -344 R HA 3.410 -344 R HB2 2.010 -344 R HB3 1.700 -344 R HG2 1.520 -344 R HD2 3.290 -344 R HD3 3.170 -344 R CA 59.630 -344 R N 116.280 -345 Q H 6.640 -345 Q HA 4.130 -345 Q HB2 1.920 -345 Q HB3 2.150 -345 Q HG2 2.380 -345 Q CA 57.940 -345 Q N 116.060 -346 I H 7.770 -346 I HA 3.550 -346 I HB 1.710 -346 I HG12 0.870 -346 I HG13 0.650 -346 I HD1 0.390 -346 I CA 64.950 -346 I N 122.510 -347 L H 7.320 -347 L HA 3.590 -347 L HB2 0.600 -347 L HB3 0.990 -347 L HG 0.760 -347 L HD1 -0.570 -347 L HD2 -0.640 -347 L CA 57.440 -347 L CB 41.580 -347 L N 116.750 -348 H H 7.460 -348 H HA 4.380 -348 H HB2 3.780 -348 H HB3 2.950 -348 H CA 58.150 -348 H N 116.350 -349 T H 8.130 -349 T HA 4.010 -349 T HB 4.120 -349 T HG2 1.190 -349 T CA 64.650 -349 T N 112.020 -350 R H 7.720 -350 R HA 3.980 -350 R HB2 2.880 -350 R HB3 3.020 -350 R HG2 1.130 -350 R HG3 0.910 -350 R CA 55.530 -350 R N 119.760 -351 A H 7.490 -351 A HA 4.030 -351 A HB 1.120 -351 A CA 53.150 -351 A N 120.360 -352 F H 7.220 -352 F HA 4.530 -352 F HB2 3.290 -352 F HB3 2.640 -352 F CA 57.210 -352 F N 117.520 -353 D H 8.720 -353 D HA 4.480 -353 D HB2 2.510 -353 D HB3 2.630 -353 D CA 54.570 -353 D CB 42.670 -353 D N 124.470 -354 K H 8.310 -354 K HA 2.870 -354 K HB2 1.280 -354 K HG2 0.850 -354 K HG3 0.680 -354 K HD2 1.270 -354 K HE2 2.740 -354 K CA 56.550 -354 K CB 32.110 -354 K CG 24.650 -354 K CD 28.770 -354 K CE 41.850 -354 K N 122.520 -355 L H 7.030 -355 L HA 4.420 -355 L HB2 1.340 -355 L HB3 1.520 -355 L HG 0.870 -355 L HD1 0.820 -355 L HD2 0.820 -355 L CA 53.310 -355 L CG 22.850 -355 L CD1 25.450 -355 L CD2 25.450 -355 L N 123.330 -356 N H 8.940 -356 N HA 4.730 -356 N HB2 2.780 -356 N HB3 2.630 -356 N CA 52.530 -356 N CB 39.810 -356 N N 121.160 -357 K H 8.390 -357 K HA 4.330 -357 K HB2 1.440 -357 K HB3 1.040 -357 K HG2 1.860 -357 K HG3 2.310 -357 K CA 56.400 -357 K CB 28.690 -357 K CG 25.650 -357 K N 120.450 -358 W H 8.600 -358 W HA 3.780 -358 W HB2 3.030 -358 W HB3 2.710 -358 W CA 61.790 -358 W N 128.210 - -S2 - -pH -7.40 diff --git a/train_model/shifts/R117_bmr6939.tab b/train_model/shifts/R117_bmr6939.tab deleted file mode 100644 index 1e82030..0000000 --- a/train_model/shifts/R117_bmr6939.tab +++ /dev/null @@ -1,488 +0,0 @@ -DATA SEQUENCE TSWRSEATFQFTVERFSSESVLSPCFVRNLPWKIMVMPRFPDRSVGFFLQCNAESDSTSWSCHAQAVLKIINYRDDEKSFSRRISHNDWGFSNFMAWSEVTDPEKGFIDDDKVTFEVFVQADAPHGVAW - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -63 T H 8.320 -63 T CA 61.970 -63 T CB 69.790 -63 T N 114.390 -64 S H 8.480 -64 S CA 60.840 -64 S CB 63.120 -64 S N 116.930 -65 W H 7.500 -65 W CA 56.740 -65 W CB 29.020 -65 W N 118.380 -66 R H 7.560 -66 R CA 55.840 -66 R CB 30.910 -66 R N 120.920 -67 S H 8.870 -67 S CA 59.410 -67 S CB 64.320 -67 S N 116.000 -68 E H 7.490 -68 E CA 53.520 -68 E CB 33.450 -68 E N 116.090 -69 A H 8.350 -69 A CA 52.500 -69 A CB 23.310 -69 A N 119.000 -70 T H 8.330 -70 T CA 61.360 -70 T CB 69.850 -70 T N 115.700 -71 F H 9.470 -71 F CA 55.650 -71 F CB 41.120 -71 F N 124.700 -72 Q H 8.610 -72 Q CA 53.650 -72 Q CB 33.100 -72 Q N 116.820 -73 F H 9.540 -73 F CA 55.500 -73 F CB 43.570 -73 F N 121.660 -74 T H 8.820 -74 T CA 62.080 -74 T CB 69.710 -74 T N 126.920 -75 V H 9.140 -75 V CA 61.880 -75 V CB 32.870 -75 V N 129.560 -76 E H 8.140 -76 E CA 55.170 -76 E CB 30.690 -76 E N 125.170 -77 R H 8.920 -77 R CA 56.040 -77 R CB 27.570 -77 R N 118.990 -78 F H 9.280 -78 F CA 63.140 -78 F N 121.760 -79 S H 9.540 -82 S H 8.980 -82 S CA 57.650 -82 S CB 64.710 -82 S N 119.580 -83 E H 7.720 -83 E CA 54.280 -83 E CB 31.870 -83 E N 120.090 -84 S H 8.140 -84 S CA 57.730 -84 S CB 64.420 -84 S N 111.720 -85 V H 9.210 -85 V CA 60.100 -85 V CB 35.540 -85 V N 120.070 -86 L H 8.120 -86 L CA 52.650 -86 L CB 46.220 -86 L N 123.350 -87 S H 8.610 -89 P CA 61.990 -89 P CB 32.360 -90 C H 8.990 -90 C CA 56.640 -90 C CB 26.850 -90 C N 123.140 -91 F H 9.050 -91 F CA 58.280 -91 F CB 39.860 -91 F N 128.590 -92 V H 8.590 -92 V CA 62.950 -92 V CB 34.860 -92 V N 123.160 -93 R H 9.420 -93 R CA 56.520 -93 R CB 27.350 -93 R N 124.350 -94 N H 8.880 -94 N CA 54.110 -94 N CB 38.140 -94 N N 109.960 -95 L H 7.770 -95 L CA 50.910 -95 L CB 43.930 -96 P CA 61.270 -96 P CB 31.250 -97 W H 8.550 -97 W CA 54.820 -97 W CB 29.260 -97 W N 126.750 -98 K H 9.230 -98 K CA 54.610 -98 K CB 38.580 -98 K N 117.280 -99 I H 8.580 -99 I CA 61.560 -99 I CB 41.180 -99 I N 122.510 -100 M H 9.220 -100 M CA 53.850 -100 M CB 37.250 -100 M N 128.340 -101 V H 8.720 -101 V CA 59.840 -101 V CB 34.950 -101 V N 126.000 -102 M H 8.840 -102 M CA 53.190 -103 P CA 61.660 -104 R H 7.830 -104 R CA 54.450 -104 R CB 30.260 -104 R N 120.640 -105 F H 7.950 -107 P CA 64.590 -107 P CB 31.640 -108 D H 8.630 -108 D CA 53.840 -108 D CB 40.360 -108 D N 113.630 -109 R H 7.570 -114 S H 9.550 -114 S CA 57.410 -114 S CB 67.590 -114 S N 122.240 -115 V H 8.880 -115 V CA 62.010 -115 V N 119.580 -116 G H 9.290 -116 G CA 44.920 -116 G N 117.470 -117 F H 7.900 -117 F CA 52.850 -117 F CB 41.420 -117 F N 127.620 -118 F H 9.770 -118 F CA 55.500 -118 F CB 43.200 -118 F N 123.720 -119 L H 9.280 -119 L CA 53.000 -119 L CB 45.770 -119 L N 123.450 -120 Q H 9.810 -120 Q CA 53.690 -120 Q CB 34.080 -120 Q N 127.140 -121 C H 9.590 -121 C CA 56.190 -121 C CB 32.210 -121 C N 128.670 -122 N H 8.070 -122 N CA 52.800 -122 N CB 39.030 -122 N N 121.630 -123 A H 7.420 -123 A CA 54.350 -123 A CB 19.230 -123 A N 117.900 -124 E H 8.180 -124 E CA 56.110 -124 E CB 29.300 -124 E N 115.140 -125 S H 6.820 -125 S CA 57.280 -125 S CB 63.470 -125 S N 112.480 -126 D H 8.710 -126 D CA 53.850 -126 D CB 40.490 -126 D N 126.890 -127 S H 8.270 -127 S CA 57.280 -127 S CB 63.160 -127 S N 114.870 -128 T H 8.650 -128 T CA 60.600 -128 T CB 68.590 -128 T N 115.360 -129 S H 8.450 -129 S CA 58.360 -129 S CB 64.770 -129 S N 115.410 -130 W H 6.970 -130 W CA 54.910 -130 W CB 30.240 -130 W N 120.830 -131 S H 8.970 -131 S CA 58.600 -131 S CB 65.400 -131 S N 111.570 -132 C H 9.580 -132 C CA 60.170 -132 C CB 29.980 -132 C N 121.010 -133 H H 9.510 -133 H CA 57.040 -133 H CB 29.870 -133 H N 132.930 -134 A H 8.530 -134 A CA 51.040 -134 A CB 24.160 -134 A N 127.110 -135 Q H 8.330 -135 Q CA 53.800 -135 Q CB 31.690 -135 Q N 117.400 -136 A H 9.040 -136 A CA 50.350 -136 A CB 23.720 -136 A N 122.530 -137 V H 9.110 -137 V CA 62.230 -137 V CB 33.690 -137 V N 121.050 -138 L H 9.140 -138 L CA 55.170 -138 L CB 42.180 -138 L N 132.530 -139 K H 9.640 -139 K CA 54.510 -139 K CB 38.650 -139 K N 125.670 -140 I H 9.090 -140 I CA 61.430 -140 I CB 38.990 -140 I N 125.890 -141 I H 7.810 -141 I CA 59.910 -141 I CB 37.950 -141 I N 127.160 -142 N H 8.470 -142 N CA 52.110 -142 N CB 39.880 -142 N N 126.390 -143 Y H 8.360 -143 Y CA 59.750 -143 Y CB 38.400 -143 Y N 124.800 -144 R H 7.500 -144 R CA 56.890 -144 R CB 30.300 -144 R N 117.280 -145 D H 7.440 -145 D CA 53.250 -145 D CB 41.820 -145 D N 117.720 -146 D H 9.030 -146 D CA 56.770 -146 D CB 41.350 -146 D N 126.690 -147 E H 8.560 -147 E CA 58.020 -147 E CB 28.950 -147 E N 118.020 -148 K H 8.030 -148 K CA 54.910 -148 K CB 31.990 -148 K N 116.940 -149 S H 7.550 -149 S CA 60.480 -149 S CB 62.640 -149 S N 117.750 -150 F H 8.600 -150 F CA 57.740 -150 F CB 42.510 -150 F N 127.370 -151 S H 8.000 -151 S CA 56.080 -151 S CB 67.240 -151 S N 121.500 -152 R H 9.070 -152 R CA 54.970 -152 R CB 36.940 -152 R N 117.550 -153 R H 8.690 -153 R CA 55.000 -153 R CB 33.330 -153 R N 120.900 -154 I H 9.090 -154 I CA 59.120 -154 I CB 44.090 -154 I N 112.040 -155 S H 8.820 -155 S CA 57.160 -155 S CB 64.200 -155 S N 116.700 -156 H H 8.740 -163 N H 8.740 -163 N CA 54.430 -163 N CB 37.130 -163 N N 123.850 -164 D H 8.340 -164 D CA 52.450 -164 D CB 43.270 -164 D N 116.590 -165 W H 8.800 -165 W CA 57.650 -165 W N 114.980 -166 G H 7.450 -166 G CA 45.970 -166 G N 114.370 -167 F H 7.730 -167 F CA 55.640 -167 F CB 41.300 -167 F N 118.760 -168 S H 9.050 -168 S CA 61.150 -168 S CB 63.200 -168 S N 120.220 -169 N H 8.230 -169 N CA 49.700 -169 N CB 37.760 -169 N N 118.970 -170 F H 8.270 -170 F CA 63.660 -170 F CB 40.460 -170 F N 121.050 -171 M H 7.490 -171 M CA 54.720 -171 M CB 38.820 -171 M N 110.270 -172 A H 9.050 -172 A CA 52.940 -172 A CB 18.430 -172 A N 125.780 -173 W H 9.080 -173 W CA 60.550 -173 W CB 29.900 -173 W N 126.750 -174 S H 9.320 -174 S CA 60.160 -174 S CB 61.950 -174 S N 112.880 -175 E H 6.820 -175 E CA 58.320 -175 E CB 30.090 -175 E N 120.800 -176 V H 7.200 -176 V CA 64.890 -176 V CB 31.480 -176 V N 115.950 -177 T H 7.320 -177 T CA 61.320 -177 T CB 69.120 -177 T N 102.710 -178 D H 6.960 -178 D CA 51.550 -178 D CB 41.340 -179 P CA 64.890 -179 P CB 32.140 -180 E H 8.570 -180 E CA 57.110 -180 E CB 29.940 -180 E N 116.120 -181 K H 7.810 -181 K CA 56.960 -181 K N 116.560 -182 G H 7.450 -182 G CA 46.380 -182 G N 104.410 -183 F H 9.090 -183 F CA 58.340 -183 F CB 38.840 -183 F N 117.030 -184 I H 7.610 -184 I CA 58.930 -184 I CB 41.780 -184 I N 116.350 -185 D H 8.150 -185 D CA 53.160 -185 D CB 42.360 -185 D N 126.620 -186 D H 8.990 -186 D CA 55.190 -186 D CB 39.290 -186 D N 127.950 -187 D H 8.690 -187 D CA 54.350 -187 D CB 41.890 -187 D N 114.510 -188 K H 7.530 -188 K CA 54.630 -188 K CB 34.280 -188 K N 116.090 -189 V H 7.920 -189 V CA 60.870 -189 V CB 35.190 -189 V N 124.210 -190 T H 10.230 -190 T CA 63.030 -190 T CB 69.810 -190 T N 125.440 -191 F H 8.810 -191 F CA 56.080 -191 F CB 41.190 -191 F N 126.800 -192 E H 10.020 -192 E CA 54.370 -192 E CB 35.130 -192 E N 123.470 -193 V H 8.730 -193 V CA 59.620 -193 V CB 35.300 -193 V N 124.680 -194 F H 8.380 -194 F CA 54.820 -194 F CB 41.190 -194 F N 126.770 -195 V H 8.860 -195 V CA 58.690 -195 V CB 34.200 -195 V N 126.370 -196 Q H 8.380 -196 Q CA 54.240 -196 Q CB 30.890 -196 Q N 124.510 -197 A H 8.530 -197 A CA 50.290 -197 A CB 22.320 -197 A N 127.960 -198 D H 9.010 -198 D CA 53.440 -198 D CB 41.820 -198 D N 126.270 -199 A H 8.520 -199 A CA 51.040 -199 A CB 17.340 -200 P CA 62.360 -200 P CB 33.340 -201 H H 9.020 -201 H CA 54.750 -201 H N 118.480 -202 G H 8.640 -202 G CA 46.080 -202 G N 109.460 -203 V H 7.630 -203 V CA 60.570 -203 V CB 33.030 -203 V N 115.220 -204 A H 8.080 -204 A CA 51.990 -204 A CB 19.030 -204 A N 127.240 -205 W H 7.460 - -S2 -79 0.965768580042 S -91 0.818636558973 F -97 0.891707466811 W -103 0.903239724542 P -118 0.931219925592 F -120 0.935752947987 Q -123 0.924052917448 A - -pH -7.40 diff --git a/train_model/shifts/R118_bmr6231.tab b/train_model/shifts/R118_bmr6231.tab deleted file mode 100644 index 68cd40f..0000000 --- a/train_model/shifts/R118_bmr6231.tab +++ /dev/null @@ -1,1447 +0,0 @@ -DATA SEQUENCE RCPKGSKAYGSHCYALFLSPKSWTDADLACQKRPSGNLVSVLSGAEGSFVSSLVKSIGNSYSYVWIGLHDPTQGTEPNGEGWEWSSSDVMNYFAWERNPSTISSPGHCASLSRSTAFLRWKDYNCNVRLPYVCKFTD - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -13 R H 8.520 -13 R HA 4.340 -13 R HB2 1.630 -13 R HB3 1.740 -13 R HG2 1.880 -13 R HG3 1.500 -13 R HD2 3.080 -13 R HD3 3.080 -13 R C 175.860 -13 R CA 55.660 -13 R CB 30.740 -13 R CG 26.720 -13 R CD 43.250 -13 R N 124.600 -14 C H 8.540 -14 C HA 4.860 -14 C HB2 3.560 -14 C HB3 2.320 -14 C C 173.050 -14 C CA 53.620 -14 C CB 38.400 -14 C N 121.120 -15 P HA 4.500 -15 P HB2 1.980 -15 P HB3 2.330 -15 P HG2 2.190 -15 P HG3 2.020 -15 P HD2 3.860 -15 P HD3 3.860 -15 P C 176.630 -15 P CA 62.240 -15 P CB 32.380 -15 P CG 26.780 -15 P CD 50.520 -16 K H 8.660 -16 K HA 4.080 -16 K HB2 1.660 -16 K HB3 1.780 -16 K HG2 1.450 -16 K HG3 1.450 -16 K HD2 1.720 -16 K HD3 1.720 -16 K HE2 2.950 -16 K HE3 2.950 -16 K C 177.490 -16 K CA 58.270 -16 K CB 31.710 -16 K CG 24.290 -16 K CD 28.900 -16 K CE 41.960 -16 K N 121.960 -17 G H 9.050 -17 G HA2 4.280 -17 G HA3 3.650 -17 G C 174.020 -17 G CA 44.990 -17 G N 113.920 -18 S H 8.360 -18 S HA 5.230 -18 S HB2 3.730 -18 S HB3 3.830 -18 S C 172.730 -18 S CA 57.120 -18 S CB 67.930 -18 S N 116.420 -19 K H 9.310 -19 K HA 4.860 -19 K HB2 1.690 -19 K HB3 1.980 -19 K HG2 1.480 -19 K HG3 1.480 -19 K HD2 1.650 -19 K HD3 1.650 -19 K HE2 2.940 -19 K HE3 2.940 -19 K C 175.230 -19 K CA 54.590 -19 K CB 36.940 -19 K CG 24.790 -19 K CD 28.610 -19 K CE 42.180 -19 K N 119.760 -20 A H 8.580 -20 A HA 5.100 -20 A HB 1.260 -20 A C 177.530 -20 A CA 52.070 -20 A CB 21.720 -20 A N 125.520 -21 Y H 8.150 -21 Y HA 3.870 -21 Y HB2 0.910 -21 Y HB3 1.820 -21 Y HD1 7.220 -21 Y HD2 7.220 -21 Y HE1 6.910 -21 Y HE2 6.910 -21 Y C 175.930 -21 Y CA 59.440 -21 Y CB 38.690 -21 Y CD1 134.030 -21 Y CD2 134.030 -21 Y CE1 119.030 -21 Y CE2 119.030 -21 Y N 120.060 -22 G H 8.310 -22 G HA2 3.480 -22 G HA3 3.270 -22 G C 175.000 -22 G CA 46.830 -22 G N 118.330 -23 S H 8.610 -23 S HA 4.380 -23 S HB2 3.560 -23 S HB3 3.770 -23 S C 173.440 -23 S CA 57.300 -23 S CB 62.930 -23 S N 120.600 -24 H H 8.060 -24 H HA 4.850 -24 H HB2 2.820 -24 H HB3 2.820 -24 H HD2 7.090 -24 H HE1 8.610 -24 H C 171.800 -24 H CA 55.850 -24 H CB 32.770 -24 H CD2 120.910 -24 H CE1 134.660 -24 H N 115.690 -25 C H 8.650 -25 C HA 5.150 -25 C HB2 2.220 -25 C HB3 2.910 -25 C C 171.920 -25 C CA 53.140 -25 C CB 42.280 -25 C N 118.060 -26 Y H 9.070 -26 Y HA 5.530 -26 Y HB2 2.500 -26 Y HB3 3.050 -26 Y HD1 6.590 -26 Y HD2 6.590 -26 Y HE1 7.090 -26 Y HE2 7.090 -26 Y C 173.970 -26 Y CA 56.240 -26 Y CB 42.570 -26 Y CD1 132.160 -26 Y CD2 132.160 -26 Y CE1 119.030 -26 Y CE2 119.030 -26 Y N 118.770 -27 A H 8.730 -27 A HA 4.840 -27 A HB 1.110 -27 A C 173.690 -27 A CA 50.810 -27 A CB 23.760 -27 A N 121.610 -28 L H 8.610 -28 L HA 4.520 -28 L HB2 0.790 -28 L HB3 1.490 -28 L HG 1.000 -28 L HD1 0.470 -28 L HD2 0.620 -28 L C 176.210 -28 L CA 53.520 -28 L CB 43.250 -28 L CG 29.300 -28 L CD1 22.840 -28 L CD2 26.240 -28 L N 124.480 -29 F H 8.850 -29 F HA 4.260 -29 F HB2 1.050 -29 F HB3 2.480 -29 F HD1 6.190 -29 F HD2 6.190 -29 F HE1 6.930 -29 F HE2 6.930 -29 F C 174.350 -29 F CA 57.600 -29 F CB 39.560 -29 F CD1 132.160 -29 F CD2 132.160 -29 F CE1 133.290 -29 F CE2 133.290 -29 F N 126.540 -30 L H 8.240 -30 L HA 3.960 -30 L HB2 1.540 -30 L HB3 1.540 -30 L HG 1.430 -30 L HD1 0.810 -30 L HD2 0.620 -30 L C 177.000 -30 L CA 54.780 -30 L CB 41.790 -30 L CG 26.600 -30 L CD1 24.570 -30 L CD2 22.640 -30 L N 120.730 -31 S H 7.500 -31 S HA 4.770 -31 S HB2 3.940 -31 S HB3 3.880 -31 S C 173.430 -31 S CA 54.790 -31 S CB 62.730 -31 S N 115.400 -32 P HA 4.030 -32 P HB2 1.580 -32 P HB3 1.510 -32 P HG2 2.410 -32 P HG3 2.410 -32 P HD2 3.610 -32 P HD3 3.610 -32 P C 177.150 -32 P CA 63.510 -32 P CB 32.430 -32 P CG 27.240 -32 P CD 51.260 -33 K H 8.910 -33 K HA 4.770 -33 K HB2 1.720 -33 K HB3 1.260 -33 K HG2 1.480 -33 K HG3 1.480 -33 K HD2 1.660 -33 K HD3 1.660 -33 K HE2 3.090 -33 K HE3 3.090 -33 K C 176.460 -33 K CA 55.460 -33 K CB 39.850 -33 K CG 26.040 -33 K CD 28.440 -33 K CE 42.790 -33 K N 122.070 -34 S H 9.380 -34 S HA 4.940 -34 S HB2 4.440 -34 S HB3 3.960 -34 S C 172.730 -34 S CA 57.890 -34 S CB 63.800 -34 S N 119.700 -35 W H 8.170 -35 W HB2 2.820 -35 W HB3 1.470 -35 W HD1 6.780 -35 W HE1 10.230 -35 W HE3 8.570 -35 W HZ2 6.570 -35 W C 177.500 -35 W CA 63.750 -35 W CB 31.120 -35 W CD1 128.410 -35 W CE3 126.530 -35 W N 121.270 -35 W NE1 128.770 -36 T H 8.520 -36 T HA 3.630 -36 T HB 3.950 -36 T HG2 0.990 -36 T C 176.230 -36 T CA 66.030 -36 T CB 68.750 -36 T CG2 21.530 -36 T N 110.470 -37 D H 7.150 -37 D HA 4.230 -37 D HB2 2.590 -37 D HB3 2.330 -37 D C 178.310 -37 D CA 56.630 -37 D CB 39.460 -37 D N 120.780 -38 A H 8.730 -38 A HA 2.840 -38 A HB 0.530 -38 A C 177.070 -38 A CA 54.490 -38 A CB 17.750 -38 A N 126.140 -39 D H 7.810 -39 D HA 3.630 -39 D HB2 2.010 -39 D HB3 1.220 -39 D C 178.350 -39 D CA 58.370 -39 D CB 40.530 -39 D N 116.990 -40 L H 7.630 -40 L HA 3.640 -40 L HB2 1.620 -40 L HB3 1.240 -40 L HG 1.630 -40 L HD1 0.740 -40 L HD2 0.710 -40 L C 179.770 -40 L CA 57.600 -40 L CB 41.210 -40 L CG 26.410 -40 L CD1 24.660 -40 L N 116.190 -41 A H 7.750 -41 A HA 3.820 -41 A HB 1.140 -41 A C 182.420 -41 A CA 54.780 -41 A CB 17.170 -41 A N 122.560 -42 C H 8.470 -42 C HA 4.240 -42 C HB2 2.620 -42 C HB3 2.490 -42 C C 176.700 -42 C CA 54.880 -42 C CB 34.330 -42 C N 117.450 -43 Q H 7.650 -43 Q HA 4.110 -43 Q HB2 2.160 -43 Q HB3 1.870 -43 Q HG2 2.110 -43 Q HG3 2.110 -43 Q HE21 6.740 -43 Q HE22 7.390 -43 Q C 176.330 -43 Q CA 57.210 -43 Q CB 28.800 -43 Q CG 33.960 -43 Q N 117.110 -43 Q NE2 112.230 -44 K H 7.170 -44 K HA 4.040 -44 K HB2 1.810 -44 K HB3 1.710 -44 K HG2 1.400 -44 K HG3 1.400 -44 K HD2 1.540 -44 K HD3 1.540 -44 K HE2 2.890 -44 K HE3 2.890 -44 K C 177.740 -44 K CA 57.300 -44 K CB 31.710 -44 K CG 24.480 -44 K CD 28.070 -44 K CE 41.960 -44 K N 116.630 -45 R H 7.360 -45 R HA 4.440 -45 R HB2 1.920 -45 R HB3 1.920 -45 R C 173.720 -45 R CA 53.040 -45 R CB 29.380 -45 R N 118.680 -46 P HA 4.180 -46 P HB2 2.140 -46 P HB3 2.070 -46 P HG2 1.880 -46 P HG3 1.880 -46 P HD2 3.690 -46 P HD3 3.490 -46 P C 177.330 -46 P CA 64.180 -46 P CB 30.920 -46 P CG 27.610 -46 P CD 50.610 -47 S H 8.980 -47 S HA 4.080 -47 S HB2 3.820 -47 S HB3 3.820 -47 S C 175.750 -47 S CA 59.050 -47 S CB 62.540 -47 S N 117.550 -48 G H 8.360 -48 G HA2 4.680 -48 G HA3 3.680 -48 G C 173.860 -48 G CA 45.190 -48 G N 108.160 -49 N H 8.310 -49 N HA 4.490 -49 N HB2 2.890 -49 N HB3 2.280 -49 N C 175.410 -49 N CA 53.910 -49 N CB 45.960 -49 N N 115.860 -50 L H 9.050 -50 L HA 4.900 -50 L HB2 1.590 -50 L HB3 1.060 -50 L HG 0.990 -50 L HD1 0.800 -50 L HD2 -0.180 -50 L C 175.550 -50 L CA 56.820 -50 L CB 43.630 -50 L CG 28.020 -50 L CD1 25.920 -50 L CD2 24.820 -50 L N 122.150 -51 V H 8.580 -51 V HA 3.710 -51 V HB 1.870 -51 V HG1 1.190 -51 V HG2 0.820 -51 V C 172.740 -51 V CA 62.440 -51 V CB 33.160 -51 V CG1 21.120 -51 V CG2 22.860 -51 V N 119.950 -52 S H 6.580 -52 S HA 3.520 -52 S HB2 3.390 -52 S HB3 3.820 -52 S C 171.900 -52 S CA 54.820 -52 S CB 64.670 -52 S N 120.390 -53 V H 4.720 -53 V HA 4.130 -53 V HB 2.220 -53 V HG1 0.880 -53 V HG2 0.880 -53 V C 174.920 -53 V CA 62.760 -53 V CB 31.980 -53 V CG1 21.020 -53 V CG2 19.080 -53 V N 119.530 -54 L H 8.880 -54 L HA 4.570 -54 L HB2 1.690 -54 L HB3 1.550 -54 L HG 1.110 -54 L HD1 0.640 -54 L HD2 0.340 -54 L C 176.040 -54 L CA 54.200 -54 L CB 40.530 -54 L CG 27.120 -54 L CD1 28.420 -54 L CD2 21.630 -54 L N 124.070 -55 S H 7.400 -55 S HA 3.900 -55 S HB2 3.800 -55 S HB3 3.620 -55 S C 173.210 -55 S CA 56.430 -55 S CB 65.930 -55 S N 110.540 -56 G H 8.750 -56 G HA2 3.670 -56 G HA3 3.600 -56 G C 176.920 -56 G CA 46.740 -56 G N 110.410 -57 A H 8.340 -57 A HA 4.120 -57 A HB 1.380 -57 A C 180.460 -57 A CA 54.920 -57 A CB 18.040 -57 A N 125.560 -58 E H 7.890 -58 E HA 3.470 -58 E HB2 2.060 -58 E HB3 1.820 -58 E HG2 2.090 -58 E HG3 2.090 -58 E C 178.370 -58 E CA 58.860 -58 E CB 29.580 -58 E CG 35.890 -58 E N 122.260 -59 G H 8.500 -59 G HA2 4.020 -59 G HA3 3.690 -59 G C 179.000 -59 G CA 47.700 -59 G N 107.610 -60 S H 8.580 -60 S HA 4.120 -60 S HB2 3.880 -60 S HB3 3.810 -60 S C 172.740 -60 S CA 57.160 -60 S CB 62.230 -60 S N 119.950 -61 F H 7.690 -61 F HA 3.890 -61 F HB2 2.390 -61 F HB3 2.150 -61 F C 178.900 -61 F CA 61.380 -61 F CB 37.530 -61 F N 123.700 -62 V H 8.610 -62 V HA 3.810 -62 V HB 2.090 -62 V HG1 1.100 -62 V HG2 1.100 -62 V C 177.090 -62 V CA 66.720 -62 V CB 30.780 -62 V CG1 24.200 -62 V CG2 22.450 -62 V N 120.600 -63 S H 7.890 -63 S HA 3.930 -63 S HB2 3.980 -63 S HB3 3.870 -63 S C 176.010 -63 S CA 61.280 -63 S CB 62.940 -63 S N 113.240 -64 S H 7.610 -64 S HA 4.020 -64 S HB2 3.760 -64 S HB3 3.360 -64 S C 175.700 -64 S CA 61.290 -64 S CB 62.730 -64 S N 115.260 -65 L H 7.370 -65 L HA 3.790 -65 L HB2 1.550 -65 L HB3 0.880 -65 L HG 1.220 -65 L HD1 0.640 -65 L HD2 0.560 -65 L C 178.420 -65 L CA 56.790 -65 L CB 42.990 -65 L CG 25.770 -65 L CD1 24.290 -65 L CD2 25.430 -65 L N 122.960 -66 V H 7.510 -66 V HA 3.660 -66 V HB 1.510 -66 V HG1 0.390 -66 V HG2 0.120 -66 V C 176.280 -66 V CA 62.540 -66 V CB 31.520 -66 V CG1 21.350 -66 V CG2 22.210 -66 V N 112.140 -67 K H 7.690 -67 K HA 3.880 -67 K HB2 1.800 -67 K HB3 1.640 -67 K HG2 1.510 -67 K HG3 1.510 -67 K HD2 1.610 -67 K HD3 1.610 -67 K HE2 2.910 -67 K HE3 2.910 -67 K C 177.260 -67 K CA 58.680 -67 K CB 31.840 -67 K CG 24.480 -67 K CD 28.990 -67 K CE 41.690 -67 K N 118.020 -68 S H 7.610 -68 S HA 4.330 -68 S HB2 3.840 -68 S HB3 3.710 -68 S C 174.830 -68 S CA 59.050 -68 S CB 63.320 -68 S N 112.930 -69 I H 7.660 -69 I HA 4.040 -69 I HB 1.850 -69 I HG12 1.280 -69 I HG13 1.390 -69 I HG2 0.790 -69 I HD1 0.530 -69 I C 176.190 -69 I CA 62.150 -69 I CB 38.300 -69 I CG1 26.410 -69 I CG2 17.390 -69 I CD1 13.710 -69 I N 120.600 -70 G H 8.280 -70 G HA2 3.980 -70 G HA3 3.780 -70 G C 174.030 -70 G CA 45.770 -70 G N 110.370 -71 N H 8.320 -71 N HA 4.510 -71 N HB2 2.760 -71 N HB3 2.630 -71 N HD21 7.550 -71 N HD22 6.690 -71 N C 175.940 -71 N CA 54.590 -71 N CB 38.690 -71 N N 117.260 -71 N ND2 111.810 -72 S H 8.220 -72 S HA 4.190 -72 S HB2 3.590 -72 S HB3 3.440 -72 S C 173.590 -72 S CA 59.830 -72 S CB 63.220 -72 S N 114.320 -73 Y H 7.840 -73 Y HA 4.730 -73 Y HB2 3.010 -73 Y HB3 2.770 -73 Y HD1 6.890 -73 Y HD2 6.890 -73 Y HE1 6.780 -73 Y HE2 6.780 -73 Y C 175.760 -73 Y CA 57.600 -73 Y CB 40.140 -73 Y CD1 134.660 -73 Y CD2 134.660 -73 Y CE1 118.410 -73 Y CE2 118.410 -73 Y N 119.420 -74 S H 9.030 -74 S HA 4.340 -74 S HB2 3.560 -74 S HB3 3.420 -74 S C 171.300 -74 S CA 59.340 -74 S CB 65.060 -74 S N 116.450 -75 Y H 7.690 -75 Y HA 5.730 -75 Y HB2 2.360 -75 Y HB3 1.990 -75 Y HD1 6.770 -75 Y HD2 6.770 -75 Y HE1 6.530 -75 Y HE2 6.530 -75 Y C 173.870 -75 Y CA 56.720 -75 Y CB 43.130 -75 Y CD1 134.030 -75 Y CD2 134.030 -75 Y CE1 117.780 -75 Y CE2 117.780 -75 Y N 118.020 -76 V H 7.860 -76 V HA 4.320 -76 V HB 1.600 -76 V HG1 0.660 -76 V HG2 0.510 -76 V C 175.840 -76 V CA 59.630 -76 V CB 36.650 -76 V CG1 20.880 -76 V CG2 21.340 -76 V N 116.240 -77 W H 9.350 -77 W HA 5.440 -77 W HB2 3.510 -77 W HB3 3.250 -77 W HD1 7.220 -77 W HE1 10.230 -77 W C 176.240 -77 W CA 58.950 -77 W CB 32.770 -77 W N 125.620 -77 W NE1 130.410 -78 I H 7.980 -78 I HA 4.960 -78 I HB 2.250 -78 I HG12 1.260 -78 I HG13 1.150 -78 I HG2 0.960 -78 I HD1 0.130 -78 I C 176.610 -78 I CA 59.630 -78 I CB 40.530 -78 I CG1 25.580 -78 I CG2 18.130 -78 I CD1 12.510 -78 I N 108.200 -79 G H 9.470 -79 G HA2 4.260 -79 G HA3 4.190 -79 G C 172.390 -79 G CA 48.970 -79 G N 106.920 -80 L H 6.980 -80 L HA 4.660 -80 L HB2 1.240 -80 L HB3 0.360 -80 L HG 1.070 -80 L HD1 -0.540 -80 L HD2 -0.490 -80 L C 174.750 -80 L CA 53.620 -80 L CB 42.960 -80 L CG 25.850 -80 L CD1 27.010 -80 L CD2 22.780 -80 L N 126.390 -81 H H 9.210 -81 H HA 5.130 -81 H HB2 2.470 -81 H HB3 2.030 -81 H HD2 7.540 -81 H HE1 7.110 -81 H C 171.090 -81 H CA 53.720 -81 H CB 30.840 -81 H CD2 119.660 -81 H CE1 135.910 -81 H N 119.590 -82 D H 8.030 -82 D HA 4.620 -82 D HB2 2.740 -82 D HB3 2.870 -82 D C 176.450 -82 D CA 48.580 -82 D CB 38.300 -82 D N 118.140 -83 P HA 4.080 -83 P HB2 1.840 -83 P HB3 1.720 -83 P HD2 3.610 -83 P HD3 3.710 -83 P C 174.620 -83 P CA 62.930 -83 P CB 31.590 -83 P CG 25.770 -83 P CD 50.340 -84 T H 7.750 -84 T HA 4.140 -84 T HB 4.100 -84 T HG2 1.050 -84 T C 175.550 -84 T CA 62.060 -84 T CB 69.130 -84 T CG2 21.350 -84 T N 111.790 -85 Q H 7.950 -85 Q HA 2.920 -85 Q HB2 1.850 -85 Q HB3 1.630 -85 Q HG2 1.790 -85 Q HG3 1.430 -85 Q HE21 6.700 -85 Q HE22 7.290 -85 Q C 174.980 -85 Q CA 55.560 -85 Q CB 26.960 -85 Q CG 33.410 -85 Q N 117.930 -85 Q NE2 111.560 -86 G H 7.980 -86 G HA2 4.050 -86 G HA3 3.630 -86 G C 174.590 -86 G CA 45.280 -86 G N 107.080 -87 T H 7.750 -87 T HA 4.190 -87 T HB 4.120 -87 T HG2 1.020 -87 T C 175.440 -87 T CA 62.740 -87 T CB 69.200 -87 T CG2 21.260 -87 T N 111.790 -88 E H 7.750 -88 E HA 3.880 -88 E HB2 1.910 -88 E HB3 2.250 -88 E HG2 2.460 -88 E HG3 2.460 -88 E C 174.830 -88 E CA 53.820 -88 E CB 28.300 -88 E N 122.560 -89 P HA 4.330 -89 P HB2 2.170 -89 P HB3 1.810 -89 P HG2 1.480 -89 P HG3 1.890 -89 P HD2 3.610 -89 P HD3 3.710 -89 P C 176.710 -89 P CA 63.230 -89 P CB 32.280 -89 P CG 26.600 -89 P CD 50.980 -90 N H 8.740 -90 N HA 4.470 -90 N HB2 2.860 -90 N HB3 2.730 -90 N HD21 7.160 -90 N HD22 7.670 -90 N C 175.520 -90 N CA 53.720 -90 N CB 38.200 -90 N N 115.020 -90 N ND2 112.810 -91 G H 8.610 -91 G HA2 3.980 -91 G HA3 3.650 -91 G C 175.580 -91 G CA 46.150 -91 G N 107.140 -92 E H 7.980 -92 E HA 4.290 -92 E HB2 2.100 -92 E HB3 1.870 -92 E HG2 2.400 -92 E HG3 2.400 -92 E C 176.420 -92 E CA 56.820 -92 E CB 28.700 -92 E CG 34.460 -92 E N 118.540 -93 G H 8.630 -93 G HA2 3.710 -93 G HA3 3.620 -93 G C 174.160 -93 G CA 45.290 -93 G N 108.460 -94 W H 7.100 -94 W HA 4.220 -94 W HB2 3.140 -94 W HB3 2.960 -94 W HD1 7.450 -94 W HE1 9.980 -94 W C 175.780 -94 W CA 58.270 -94 W CB 28.900 -94 W N 118.910 -94 W NE1 129.960 -95 E H 9.120 -95 E HA 4.700 -95 E HB2 2.330 -95 E HB3 1.990 -95 E C 175.110 -95 E CA 54.010 -95 E CB 31.320 -95 E N 117.480 -96 W H 9.010 -96 W HA 5.390 -96 W HB2 3.710 -96 W HB3 3.090 -96 W HD1 7.100 -96 W HE1 10.310 -96 W C 180.390 -96 W CA 55.850 -96 W CB 30.540 -96 W N 121.680 -96 W NE1 129.640 -97 S H 10.250 -97 S HA 4.640 -97 S HB2 4.320 -97 S HB3 4.060 -97 S C 175.460 -97 S CA 60.700 -97 S CB 62.830 -97 S N 123.540 -98 S H 8.470 -98 S HA 4.260 -98 S HB2 4.020 -98 S HB3 3.740 -98 S C 175.620 -98 S CA 60.410 -98 S CB 64.090 -98 S N 115.980 -99 S H 8.320 -99 S HA 4.260 -99 S HB2 4.080 -99 S HB3 4.080 -99 S C 173.850 -99 S CA 60.710 -99 S CB 61.870 -99 S N 113.000 -100 D H 7.520 -100 D HA 4.640 -100 D HB2 2.550 -100 D HB3 1.950 -100 D C 175.130 -100 D CA 55.560 -100 D CB 44.020 -100 D N 119.850 -101 V H 8.500 -101 V HA 3.940 -101 V HB 2.010 -101 V HG1 1.040 -101 V HG2 0.940 -101 V C 175.930 -101 V CA 62.930 -101 V CB 32.100 -101 V CG1 20.970 -101 V CG2 21.390 -101 V N 120.720 -102 M H 8.860 -102 M HA 4.810 -102 M HB2 2.190 -102 M HB3 2.010 -102 M HG2 2.240 -102 M HG3 2.510 -102 M C 174.270 -102 M CA 55.460 -102 M CB 32.480 -102 M CG 31.380 -102 M N 124.920 -103 N H 8.540 -103 N HA 5.020 -103 N HB2 2.890 -103 N HB3 2.740 -103 N HD21 6.990 -103 N HD22 7.660 -103 N C 173.460 -103 N CA 53.040 -103 N CB 40.140 -103 N N 122.920 -103 N ND2 112.140 -104 Y H 7.460 -104 Y HA 4.640 -104 Y HB2 2.930 -104 Y HB3 2.510 -104 Y HD1 7.110 -104 Y HD2 7.110 -104 Y HE1 6.600 -104 Y HE2 6.600 -104 Y C 172.770 -104 Y CA 57.500 -104 Y CB 41.310 -104 Y CD1 134.030 -104 Y CD2 134.030 -104 Y CE1 119.030 -104 Y CE2 119.030 -104 Y N 121.070 -105 F H 7.690 -105 F HA 4.260 -105 F HB2 2.730 -105 F HB3 2.530 -105 F C 177.900 -105 F CA 56.240 -105 F CB 42.370 -105 F N 123.700 -106 A H 3.530 -106 A HA 3.870 -106 A HB 0.030 -106 A C 174.770 -106 A CA 49.170 -106 A CB 16.480 -106 A N 122.670 -107 W H 7.290 -107 W HA 4.440 -107 W HB2 2.990 -107 W HB3 2.690 -107 W HE1 10.340 -107 W C 178.940 -107 W CA 57.890 -107 W CB 29.580 -107 W N 118.330 -107 W NE1 128.170 -108 E H 10.150 -108 E HA 4.030 -108 E HB2 2.080 -108 E HB3 1.960 -108 E HG2 2.210 -108 E HG3 2.140 -108 E C 176.510 -108 E CA 59.340 -108 E CB 29.670 -108 E CG 35.710 -108 E N 125.900 -109 R H 7.560 -109 R HA 4.290 -109 R HB2 1.660 -109 R HB3 1.550 -109 R HG2 1.470 -109 R HG3 1.380 -109 R HD2 3.060 -109 R HD3 3.060 -109 R C 174.610 -109 R CA 54.780 -109 R CB 32.190 -109 R CG 26.030 -109 R CD 43.340 -109 R N 115.810 -110 N H 9.030 -110 N HA 3.840 -110 N HB2 2.540 -110 N HB3 2.600 -110 N HD21 6.940 -110 N HD22 7.680 -110 N C 174.700 -110 N CA 51.680 -110 N CB 38.300 -110 N N 126.040 -110 N ND2 113.590 -111 P HA 3.900 -111 P HB2 1.800 -111 P HB3 1.620 -111 P HG2 0.800 -111 P HG3 0.310 -111 P HD2 2.050 -111 P HD3 1.880 -111 P C 176.710 -111 P CA 64.210 -111 P CB 31.130 -111 P CG 26.140 -111 P CD 49.600 -112 S H 8.260 -112 S HA 4.220 -112 S HB2 3.770 -112 S HB3 3.620 -112 S C 175.270 -112 S CA 60.320 -112 S CB 62.730 -112 S N 113.750 -113 T H 7.860 -113 T HA 4.320 -113 T HB 4.350 -113 T HG2 1.050 -113 T C 173.740 -113 T CA 61.570 -113 T CB 69.620 -113 T CG2 21.440 -113 T N 110.630 -114 I H 7.300 -114 I HA 4.180 -114 I HB 1.710 -114 I HG12 1.310 -114 I HG13 0.860 -114 I HG2 0.730 -114 I HD1 0.660 -114 I C 175.480 -114 I CA 59.830 -114 I CB 39.660 -114 I CG1 26.140 -114 I CG2 17.120 -114 I CD1 13.250 -114 I N 122.110 -115 S H 8.450 -115 S HA 4.270 -115 S HB2 3.780 -115 S HB3 3.620 -115 S C 174.860 -115 S CA 59.670 -115 S CB 63.120 -115 S N 120.020 -116 S H 8.350 -116 S HB2 3.790 -116 S HB3 3.740 -116 S C 171.680 -116 S CA 55.850 -116 S CB 62.440 -116 S N 115.950 -117 P HA 4.370 -117 P HB2 2.150 -117 P HB3 1.900 -117 P HG2 2.240 -117 P HG3 2.240 -117 P HD2 3.610 -117 P HD3 3.610 -117 P C 178.290 -117 P CA 62.640 -117 P CB 32.070 -117 P CG 25.860 -117 P CD 50.250 -118 G H 9.610 -118 G HA2 3.820 -118 G HA3 3.370 -118 G C 173.440 -118 G CA 44.700 -118 G N 107.500 -119 H H 8.490 -119 H HA 4.910 -119 H HB2 3.320 -119 H HB3 3.100 -119 H HD2 7.250 -119 H HE1 8.590 -119 H C 173.200 -119 H CA 54.980 -119 H CB 27.540 -119 H CD2 118.410 -119 H CE1 138.410 -119 H N 113.660 -120 C H 8.560 -120 C HA 5.080 -120 C HB2 3.010 -120 C HB3 2.650 -120 C C 171.530 -120 C CA 59.450 -120 C N 119.250 -121 A H 8.390 -121 A HA 5.760 -121 A HB 1.160 -121 A C 173.750 -121 A CA 51.390 -121 A CB 22.980 -121 A N 122.210 -122 S H 8.930 -122 S HA 5.540 -122 S HB2 3.560 -122 S HB3 3.320 -122 S C 174.370 -122 S CA 55.560 -122 S CB 68.550 -122 S N 111.570 -123 L H 9.450 -123 L HA 5.300 -123 L HB2 1.480 -123 L HB3 1.870 -123 L HG 1.770 -123 L HD1 0.940 -123 L HD2 0.810 -123 L C 177.970 -123 L CA 53.810 -123 L CB 44.990 -123 L CG 24.850 -123 L CD1 23.280 -123 L CD2 19.290 -123 L N 118.100 -124 S H 8.140 -124 S HA 5.010 -124 S HB2 4.060 -124 S HB3 3.790 -124 S C 175.690 -124 S CA 54.300 -124 S CB 66.420 -124 S N 112.510 -125 R H 8.680 -125 R HB2 1.700 -125 R HB3 1.490 -125 R HG2 1.430 -125 R HG3 1.430 -125 R HD2 3.980 -125 R HD3 3.580 -125 R C 179.140 -125 R CA 58.560 -125 R CB 29.960 -125 R CG 26.140 -125 R CD 45.380 -125 R N 130.970 -126 S H 8.610 -126 S HA 4.040 -126 S HB2 3.890 -126 S HB3 3.770 -126 S C 175.330 -126 S CA 60.590 -126 S CB 61.960 -126 S N 114.830 -127 T H 7.120 -127 T HA 4.500 -127 T HB 4.370 -127 T HG2 1.090 -127 T C 175.570 -127 T CA 60.520 -127 T CB 68.180 -127 T CG2 21.240 -127 T N 112.710 -128 A H 8.300 -128 A HA 3.790 -128 A HB 1.350 -128 A C 175.770 -128 A CA 53.230 -128 A CB 16.000 -128 A N 124.940 -129 F H 8.200 -129 F HA 3.720 -129 F HB2 3.090 -129 F HB3 3.090 -129 F C 173.630 -129 F CA 59.340 -129 F CB 35.300 -129 F N 108.100 -130 L H 7.420 -130 L HA 4.410 -130 L HB2 1.820 -130 L HB3 1.410 -130 L HG 1.630 -130 L HD1 0.870 -130 L HD2 0.870 -130 L C 177.590 -130 L CA 55.750 -130 L CB 44.510 -130 L CG 26.720 -130 L CD1 23.190 -130 L CD2 23.190 -130 L N 115.980 -131 R H 8.120 -131 R HA 4.920 -131 R HB2 1.690 -131 R HB3 1.610 -131 R HG2 1.290 -131 R HG3 1.290 -131 R HD2 2.910 -131 R HD3 2.960 -131 R C 175.040 -131 R CA 53.230 -131 R CB 32.580 -131 R CG 26.960 -131 R CD 42.700 -131 R N 117.280 -132 W H 8.060 -132 W HA 5.750 -132 W HB2 2.670 -132 W HB3 2.340 -132 W HD1 6.640 -132 W HE1 10.730 -132 W HE3 7.740 -132 W C 176.480 -132 W CA 53.040 -132 W CB 31.320 -132 W N 117.240 -132 W NE1 129.280 -133 K H 10.130 -133 K HA 5.230 -133 K HB2 1.980 -133 K HB3 1.870 -133 K HG2 1.470 -133 K HG3 1.470 -133 K HD2 1.720 -133 K HD3 1.720 -133 K HE2 3.090 -133 K HE3 3.090 -133 K C 176.360 -133 K CA 54.200 -133 K CB 35.780 -133 K CG 24.010 -133 K CD 28.760 -133 K CE 42.390 -133 K N 126.200 -134 D H 9.160 -134 D HA 5.120 -134 D HB2 2.890 -134 D HB3 2.400 -134 D C 174.810 -134 D CA 55.170 -134 D CB 40.820 -134 D N 128.210 -135 Y H 9.820 -135 Y HA 4.470 -135 Y HB2 3.070 -135 Y HB3 2.660 -135 Y C 173.920 -135 Y CA 58.950 -135 Y CB 44.700 -135 Y N 126.460 -136 N H 7.340 -136 N HA 4.810 -136 N HB2 3.060 -136 N HB3 2.650 -136 N HD21 6.940 -136 N HD22 7.590 -136 N C 173.730 -136 N CA 53.910 -136 N CB 38.300 -136 N N 121.500 -136 N ND2 113.370 -137 C H 8.590 -137 C HA 4.390 -137 C HB2 3.200 -137 C HB3 2.860 -137 C C 175.560 -137 C CA 57.160 -137 C CB 45.180 -137 C N 123.650 -138 N H 8.810 -138 N HA 4.690 -138 N HB2 2.830 -138 N HB3 2.690 -138 N HD21 7.100 -138 N HD22 7.730 -138 N C 175.660 -138 N CA 54.400 -138 N CB 38.980 -138 N N 115.660 -138 N ND2 111.030 -139 V H 8.270 -139 V HA 3.870 -139 V HB 2.390 -139 V HG1 1.120 -139 V HG2 1.120 -139 V C 174.620 -139 V CA 63.800 -139 V CB 31.900 -139 V CG1 22.180 -139 V CG2 22.180 -139 V N 122.990 -140 R H 8.340 -140 R HA 4.280 -140 R HB2 1.970 -140 R HB3 1.690 -140 R HG2 1.510 -140 R HG3 1.510 -140 R HD2 3.230 -140 R HD3 3.230 -140 R C 174.830 -140 R CA 55.460 -140 R CB 29.380 -140 R CG 27.450 -140 R CD 43.780 -140 R N 123.200 -141 L H 8.580 -141 L HA 4.830 -141 L HB2 0.860 -141 L HB3 1.270 -141 L HG 0.900 -141 L HD1 0.850 -141 L HD2 -1.030 -141 L C 175.210 -141 L CA 52.650 -141 L CB 44.020 -141 L CG 26.800 -141 L CD1 22.520 -141 L CD2 23.660 -141 L N 125.520 -142 P HA 4.520 -142 P HB2 2.210 -142 P HB3 1.470 -142 P HG2 2.180 -142 P HG3 2.010 -142 P HD2 3.880 -142 P HD3 3.880 -142 P C 173.590 -142 P CA 62.940 -142 P CB 32.810 -142 P CG 27.240 -142 P CD 49.970 -143 Y H 7.990 -143 Y HA 5.360 -143 Y HB2 3.210 -143 Y HB3 2.800 -143 Y HD1 6.700 -143 Y HD2 6.700 -143 Y HE1 6.120 -143 Y HE2 6.120 -143 Y C 172.060 -143 Y CA 55.950 -143 Y CB 41.790 -143 Y CD1 134.030 -143 Y CD2 134.030 -143 Y CE1 119.660 -143 Y CE2 119.660 -143 Y N 111.620 -144 V H 7.020 -144 V HB 1.880 -144 V HG1 1.120 -144 V HG2 0.890 -144 V C 176.120 -144 V CA 59.530 -144 V CB 34.520 -144 V CG1 21.440 -144 V N 117.030 -145 C H 9.350 -145 C HA 5.570 -145 C HB2 3.250 -145 C HB3 2.610 -145 C C 172.850 -145 C CA 51.680 -145 C CB 38.500 -145 C N 122.720 -146 K H 8.960 -146 K HA 5.020 -146 K HB2 1.690 -146 K HB3 1.140 -146 K HG2 1.490 -146 K HG3 1.490 -146 K HD2 1.670 -146 K HD3 1.670 -146 K HE2 2.770 -146 K HE3 2.870 -146 K C 173.910 -146 K CA 54.490 -146 K CB 37.820 -146 K CG 23.990 -146 K CD 30.290 -146 K CE 41.030 -146 K N 124.280 -147 F H 8.970 -147 F HA 5.090 -147 F HB2 3.300 -147 F HB3 2.860 -147 F HD1 6.140 -147 F HD2 6.140 -147 F HE1 7.080 -147 F HE2 7.080 -147 F C 173.500 -147 F CA 56.040 -147 F CB 39.270 -147 F CD1 134.030 -147 F CD2 134.030 -147 F CE1 133.130 -147 F CE2 133.130 -147 F N 124.320 -148 T H 8.690 -148 T HA 4.500 -148 T HB 4.210 -148 T HG2 1.090 -148 T C 172.740 -148 T CA 61.570 -148 T CB 70.590 -148 T CG2 21.070 -148 T N 113.680 -149 D H 8.060 -149 D HA 4.520 -149 D HB2 2.670 -149 D HB3 2.790 -149 D C 179.440 -149 D CA 54.100 -149 D CB 40.920 -149 D N 122.950 - -S2 -28 0.786563843075 L -52 0.94244724033 S -60 0.826921803588 S -79 0.887374758742 G -112 0.751603836869 S - -pH -4.00 diff --git a/train_model/shifts/R119_bmr5471.tab b/train_model/shifts/R119_bmr5471.tab deleted file mode 100644 index 71e4ad2..0000000 --- a/train_model/shifts/R119_bmr5471.tab +++ /dev/null @@ -1,3261 +0,0 @@ -DATA SEQUENCE QTITQSRLRIDANFKRFVDEEVLPGTGLDAAAFWRNFDEIVHDLAPENRQLLAERDRIQAALDEWHRSNPGPVKDKAAYKSFLRELGYLVPQPERVTVETTGIDSEITSQAGPQLVVPAMNRYALNAANARWGSLYDALYGSDIIPQEGAMVSYDPQRGEQVIAWVRRFLDESLPLENGSYQDVVAFKVVDKQLRIQLKNGKETTLRTPAQFVGYRGDAAAPTCILLKNNGLHIELQIDANGRIGKDDPAHINDVIVEAAISTILDCEDSVAAVDAEDKILLYRNLLGLMQGTLQEKMEKNGRQIVRKLNDDRHYTAADGSEISLHGRSLLFIRNVHLMTIPVIWDSEGNEILDGVMTGAIALYDLKVQKNSRTGSVYIVKPKMHGPQEVAFANKLFTRIETMLGMAPNTLKMGIMSLNLRSCIAQARNRVAFINDRTGDEMHSVMEAGPMLRKNQMKSTPWIKAYERNNVLSGLFCGLRGKAQIGKGMWAMPDLMADMYSQKGDQLRAGANTAWVSTAATLHALHYHQTNVQSVQANIAQTEFNAEFEPLLDDLLTIPVAENANWSAQEIQQELDNNVQGILGYVVRWVEQGIGCSKVPDIHNVALMEDRATLRSQHIANWLRHGILTKEQVQASLENMAKVVDQQNAGDPAYRPMAGNFANSCAFKAASDLIFLGVKQPNGYTEPLLHAWRLREKESH - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -3 Q C 176.090 -3 Q CA 56.350 -3 Q CB 29.060 -4 T H 8.270 -4 T C 173.400 -4 T CA 60.300 -4 T CB 72.140 -4 T N 114.050 -5 I H 8.940 -5 I C 175.570 -5 I CA 59.260 -5 I CB 40.830 -5 I N 121.310 -6 T H 8.410 -6 T C 174.280 -6 T CA 61.630 -7 Q H 8.510 -7 Q C 174.610 -7 Q CA 55.380 -7 Q CB 30.130 -7 Q N 127.210 -8 S C 174.690 -8 S CA 60.720 -9 R H 8.310 -9 R C 176.030 -9 R CA 56.940 -9 R CB 30.610 -9 R N 122.730 -10 L H 7.990 -10 L C 176.380 -10 L CA 53.870 -10 L CB 43.560 -10 L N 116.960 -11 R H 8.560 -11 R C 175.840 -11 R CA 55.490 -11 R CB 32.040 -11 R N 121.570 -12 I H 9.110 -12 I C 175.760 -12 I CA 60.550 -12 I CB 42.020 -12 I N 124.130 -13 D H 8.900 -13 D C 176.700 -13 D CA 56.940 -13 D CB 43.800 -13 D N 127.720 -14 A H 8.780 -14 A C 180.070 -14 A CA 56.200 -14 A CB 18.380 -14 A N 129.840 -15 N H 8.250 -15 N C 178.650 -15 N CA 55.980 -15 N CB 36.970 -15 N N 117.940 -16 F H 9.460 -16 F C 176.230 -16 F CA 62.950 -16 F CB 39.960 -16 F N 125.620 -17 K H 8.910 -17 K C 177.320 -17 K CA 60.230 -17 K CB 32.430 -17 K N 119.920 -18 R H 7.550 -18 R C 177.750 -18 R CA 59.960 -18 R CB 29.560 -18 R N 116.730 -19 F H 7.720 -19 F C 177.480 -19 F CA 60.660 -19 F CB 38.170 -19 F N 119.750 -20 V H 8.080 -20 V C 177.810 -20 V CA 67.080 -20 V CB 31.710 -20 V N 120.530 -21 D H 8.820 -21 D C 178.440 -21 D CA 57.830 -21 D CB 40.320 -21 D N 119.320 -22 E H 8.670 -22 E C 177.810 -22 E CA 57.510 -22 E CB 30.280 -22 E N 113.460 -23 E H 7.740 -23 E C 176.850 -23 E CA 57.920 -23 E CB 30.160 -23 E N 115.960 -24 V H 6.990 -24 V C 177.540 -24 V CA 65.100 -24 V CB 31.710 -25 L H 8.440 -25 L C 177.430 -25 L CA 58.870 -25 L N 117.940 -26 P C 179.010 -26 P CA 68.030 -26 P CB 30.160 -27 G H 7.970 -27 G C 175.130 -27 G CA 46.600 -27 G N 104.450 -28 T H 7.680 -28 T C 176.250 -28 T CA 63.000 -28 T CB 71.230 -28 T N 108.960 -29 G H 7.340 -29 G C 173.910 -29 G CA 45.620 -29 G N 108.800 -30 L H 7.700 -30 L C 176.340 -30 L CA 54.790 -30 L CB 41.510 -30 L N 121.480 -31 D H 8.070 -31 D C 177.180 -31 D CA 54.030 -31 D CB 42.710 -31 D N 121.650 -32 A H 8.760 -32 A C 178.440 -32 A CA 55.980 -32 A CB 18.260 -32 A N 131.130 -33 A H 8.110 -33 A C 181.570 -33 A CA 55.710 -33 A CB 17.180 -33 A N 119.750 -34 A H 8.070 -34 A C 179.030 -34 A CA 54.950 -34 A CB 17.780 -34 A N 121.560 -35 F H 8.230 -35 F C 177.640 -35 F CA 61.480 -35 F CB 38.530 -35 F N 120.790 -36 W H 8.440 -36 W C 179.170 -36 W CA 60.720 -36 W CB 29.440 -36 W N 119.060 -37 R H 8.020 -37 R C 178.900 -37 R CA 59.850 -37 R CB 29.440 -37 R N 121.480 -38 N H 8.650 -38 N C 178.270 -38 N CA 56.090 -38 N CB 37.930 -38 N N 119.060 -39 F H 8.780 -39 F C 177.970 -39 F CA 58.050 -39 F CB 37.810 -39 F N 124.930 -40 D H 8.370 -40 D C 179.200 -40 D CA 58.320 -40 D CB 42.350 -40 D N 120.440 -41 E H 7.910 -41 E C 178.540 -41 E CA 60.170 -41 E CB 29.320 -41 E N 119.490 -42 I H 8.130 -42 I C 177.940 -42 I CA 66.890 -42 I CB 37.450 -42 I N 119.320 -43 V H 8.440 -43 V C 177.480 -43 V CA 67.980 -43 V CB 31.350 -43 V N 120.100 -44 H H 8.250 -44 H C 177.260 -44 H CA 62.270 -44 H CB 27.770 -44 H N 115.270 -45 D H 8.500 -45 D C 178.730 -45 D CA 56.690 -45 D CB 40.700 -45 D N 117.510 -46 L H 8.510 -46 L C 178.570 -46 L CA 56.960 -46 L CB 41.750 -47 A H 8.820 -47 A C 176.720 -47 A CA 57.780 -47 A CB 15.990 -47 A N 123.720 -48 P C 179.880 -48 P CA 66.670 -48 P CB 30.610 -49 E H 6.710 -49 E C 178.000 -49 E CA 59.040 -49 E CB 28.950 -49 E N 118.670 -50 N H 7.950 -50 N C 179.530 -50 N CA 55.430 -50 N CB 40.470 -50 N N 120.030 -51 R H 8.320 -51 R C 179.530 -51 R CA 60.820 -51 R CB 29.780 -51 R N 119.690 -52 Q H 7.840 -52 Q C 179.260 -52 Q CA 59.050 -52 Q CB 27.520 -52 Q N 121.910 -53 L H 7.950 -53 L C 180.740 -53 L CA 58.180 -53 L CB 40.350 -53 L N 120.030 -54 L H 7.310 -54 L C 179.390 -54 L CA 58.070 -54 L CB 37.030 -54 L N 119.610 -55 A H 7.720 -55 A C 181.240 -55 A CA 55.010 -55 A CB 17.300 -55 A N 123.420 -56 E H 8.010 -56 E C 178.870 -56 E CA 58.410 -56 E CB 28.720 -56 E N 121.220 -57 R H 7.470 -57 R C 180.040 -57 R CA 60.010 -57 R CB 30.160 -57 R N 117.170 -58 D H 7.200 -58 D C 178.900 -58 D CA 57.620 -58 D CB 39.600 -58 D N 120.180 -59 R H 8.030 -59 R C 179.720 -59 R CA 59.680 -59 R CB 29.920 -59 R N 123.460 -60 I H 8.310 -60 I C 177.640 -60 I CA 65.390 -60 I CB 37.450 -60 I N 121.220 -61 Q H 8.370 -61 Q C 178.190 -61 Q CA 58.160 -61 Q CB 28.480 -61 Q N 119.320 -62 A H 7.950 -62 A C 180.720 -62 A CA 55.500 -62 A CB 17.180 -62 A N 121.050 -63 A H 7.580 -63 A C 181.300 -63 A CA 55.110 -63 A CB 19.220 -63 A N 121.050 -64 L H 8.610 -64 L C 178.790 -64 L CA 59.360 -64 L CB 41.750 -64 L N 122.770 -65 D H 9.100 -65 D C 178.220 -65 D CA 57.130 -65 D CB 40.320 -65 D N 119.230 -66 E H 7.490 -66 E C 178.900 -66 E CA 59.300 -66 E CB 29.080 -66 E N 117.600 -67 W H 8.220 -67 W C 180.020 -67 W CA 63.710 -67 W CB 30.160 -67 W N 122.600 -68 H H 9.050 -68 H C 175.760 -68 H CA 61.210 -68 H CB 28.000 -68 H N 117.420 -69 R H 8.140 -69 R C 179.280 -69 R CA 59.140 -69 R CB 30.630 -69 R N 116.390 -70 S H 7.470 -70 S C 173.210 -70 S CA 60.530 -70 S CB 63.280 -71 N H 7.200 -71 N CA 51.010 -71 N N 119.320 -72 P C 177.270 -72 P CA 64.380 -72 P CB 32.790 -73 G H 8.640 -73 G C 171.220 -73 G CA 44.350 -73 G N 106.740 -74 P C 176.840 -74 P CA 63.190 -74 P CB 31.680 -75 V H 8.590 -75 V C 176.300 -75 V CA 63.300 -75 V CB 30.610 -75 V N 123.790 -76 K H 8.320 -76 K C 176.540 -76 K CA 57.640 -76 K CB 32.390 -77 D H 7.750 -77 D C 177.460 -77 D CA 52.200 -77 D CB 40.230 -77 D N 119.350 -78 K C 178.260 -78 K CA 59.260 -78 K CB 31.090 -79 A H 8.230 -79 A C 180.760 -79 A CA 55.700 -79 A CB 17.480 -79 A N 122.560 -80 A H 7.870 -80 A C 181.300 -80 A CA 54.680 -80 A CB 17.950 -80 A N 122.510 -81 Y H 7.780 -81 Y C 177.160 -81 Y CA 59.150 -81 Y N 120.460 -82 K H 8.570 -82 K C 178.430 -82 K CA 61.200 -82 K CB 31.680 -82 K N 117.510 -83 S H 8.050 -83 S C 176.700 -83 S CA 62.400 -83 S N 113.820 -84 F H 7.680 -84 F C 176.700 -84 F CA 60.500 -84 F CB 37.620 -84 F N 123.620 -85 L H 8.100 -85 L C 180.930 -85 L CA 57.210 -85 L CB 40.830 -85 L N 117.980 -86 R H 8.480 -86 R C 180.260 -86 R CA 59.470 -86 R CB 29.440 -86 R N 122.340 -87 E H 8.110 -87 E C 178.440 -87 E CA 59.410 -87 E N 123.720 -88 L H 7.650 -88 L C 176.060 -88 L CA 55.110 -88 L CB 42.950 -88 L N 117.600 -89 G H 7.380 -89 G C 173.580 -89 G CA 44.260 -89 G N 103.480 -90 Y H 7.920 -90 Y C 175.840 -90 Y CA 59.850 -90 Y CB 40.920 -90 Y N 120.620 -91 L H 6.680 -91 L C 175.330 -91 L CA 53.370 -91 L CB 43.550 -92 V H 8.230 -92 V C 174.240 -92 V CA 58.320 -92 V CB 31.350 -92 V N 119.320 -93 P C 176.950 -93 P CA 63.510 -93 P CB 31.230 -94 Q H 8.710 -94 Q C 174.040 -94 Q CA 52.320 -94 Q CB 28.040 -94 Q N 122.980 -95 P C 176.250 -95 P CA 62.170 -95 P CB 32.040 -96 E H 8.450 -96 E C 176.410 -96 E CA 58.130 -96 E CB 29.780 -96 E N 119.950 -97 R H 7.480 -97 R C 174.580 -97 R CA 55.540 -97 R CB 32.040 -97 R N 115.680 -98 V H 8.230 -98 V C 173.420 -98 V CA 61.950 -98 V CB 35.360 -98 V N 123.960 -99 T H 8.180 -99 T C 173.750 -99 T CA 60.500 -99 T CB 70.480 -99 T N 119.950 -100 V H 7.980 -100 V C 175.490 -100 V CA 62.980 -100 V CB 32.270 -100 V N 126.010 -101 E H 8.000 -101 E C 174.900 -101 E CA 55.380 -101 E CB 31.200 -101 E N 128.320 -102 T H 7.440 -102 T C 174.610 -102 T CA 59.040 -103 T H 8.050 -103 T C 174.260 -103 T CA 59.910 -103 T CB 71.670 -103 T N 111.660 -104 G C 177.030 -104 G CA 46.840 -105 I H 8.350 -105 I C 176.030 -105 I CA 59.420 -105 I CB 35.010 -105 I N 125.830 -106 D H 7.650 -106 D C 177.480 -106 D CA 56.190 -106 D CB 43.320 -106 D N 126.820 -107 S H 9.340 -107 S C 176.600 -107 S CA 60.980 -107 S CB 62.810 -107 S N 118.520 -108 E H 9.970 -108 E C 176.350 -108 E CA 61.360 -108 E CB 29.060 -108 E N 124.960 -109 I H 7.190 -109 I C 177.320 -109 I CA 62.330 -109 I CB 38.210 -109 I N 112.500 -110 T H 7.550 -110 T C 177.730 -110 T CA 63.850 -110 T CB 69.430 -110 T N 108.200 -111 S H 8.410 -111 S C 173.390 -111 S CA 58.840 -111 S CB 64.950 -111 S N 114.150 -112 Q H 7.000 -112 Q C 172.250 -112 Q CA 54.730 -112 Q N 118.290 -113 A H 6.660 -113 A C 175.460 -113 A CA 52.450 -113 A CB 20.650 -114 G H 7.650 -114 G C 168.730 -114 G CA 44.540 -114 G N 107.770 -115 P C 174.260 -115 P CA 63.280 -115 P CB 34.050 -116 Q H 8.010 -116 Q C 174.420 -116 Q CA 54.270 -116 Q CB 34.540 -116 Q N 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66.890 -556 V CB 30.990 -556 V N 123.200 -557 Q H 8.230 -557 Q C 178.160 -557 Q CA 60.720 -557 Q CB 27.880 -557 Q N 115.790 -558 A H 7.790 -558 A C 179.610 -558 A CA 55.360 -558 A CB 17.780 -558 A N 120.270 -559 N H 8.040 -559 N C 178.950 -559 N CA 56.260 -559 N CB 38.050 -559 N N 116.820 -560 I H 7.950 -560 I C 178.760 -560 I CA 65.560 -560 I CB 37.810 -560 I N 121.050 -561 A H 8.020 -561 A C 177.210 -561 A CA 54.140 -561 A CB 17.900 -561 A N 119.840 -562 Q H 7.310 -562 Q C 176.610 -562 Q CA 56.070 -562 Q CB 28.600 -562 Q N 115.180 -563 T H 7.680 -563 T C 174.320 -563 T CA 61.750 -563 T CB 71.470 -563 T N 113.370 -564 E H 8.440 -564 E C 177.890 -564 E CA 55.360 -564 E CB 27.170 -564 E N 123.550 -565 F H 7.880 -565 F C 176.990 -565 F CA 59.470 -565 F CB 37.690 -565 F N 121.650 -566 N H 8.270 -566 N C 177.480 -566 N CA 56.040 -566 N CB 37.450 -566 N N 120.100 -567 A H 7.720 -567 A C 178.600 -567 A CA 53.700 -567 A CB 18.260 -567 A N 120.790 -568 E H 7.790 -568 E C 177.970 -568 E CA 57.890 -568 E CB 30.040 -568 E N 115.610 -569 F H 7.140 -569 F C 178.270 -569 F CA 63.870 -569 F CB 37.930 -570 E H 8.520 -570 E C 175.950 -570 E CA 61.150 -570 E CB 26.030 -570 E N 119.630 -571 P C 180.010 -571 P CA 66.320 -571 P CB 30.020 -572 L H 8.060 -572 L C 178.860 -572 L CA 58.070 -572 L CB 42.140 -572 L N 117.210 -573 L H 7.920 -573 L C 178.130 -573 L CA 58.450 -573 L CB 40.470 -573 L N 122.340 -574 D H 7.770 -574 D C 180.470 -574 D CA 58.130 -574 D CB 39.640 -574 D N 118.150 -575 D H 7.960 -575 D C 179.370 -575 D CA 57.800 -575 D CB 40.830 -575 D N 122.940 -576 L H 8.720 -576 L C 178.400 -576 L CA 58.450 -576 L CB 42.370 -576 L N 121.660 -577 L H 7.480 -577 L C 174.530 -577 L CA 54.570 -577 L CB 40.590 -577 L N 117.130 -578 T H 7.500 -578 T C 174.070 -578 T CA 62.010 -578 T CB 67.860 -579 I H 7.630 -579 I C 177.110 -579 I CA 59.210 -579 I CB 37.150 -579 I N 123.450 -580 P C 174.100 -580 P CA 63.380 -580 P CB 28.350 -581 V H 7.440 -581 V C 175.120 -581 V CA 59.850 -581 V CB 33.340 -581 V N 116.580 -582 A H 8.790 -582 A C 176.490 -582 A CA 51.500 -582 A CB 19.260 -583 E H 8.230 -583 E C 175.950 -583 E CA 57.540 -583 E CB 30.130 -583 E N 123.960 -584 N C 173.770 -584 N CA 52.900 -584 N CB 38.570 -585 A H 7.940 -585 A C 177.000 -585 A CA 51.880 -585 A CB 17.120 -585 A N 124.480 -586 N H 7.450 -586 N C 174.980 -586 N CA 52.520 -586 N CB 37.860 -586 N N 119.690 -587 W H 6.880 -587 W C 176.520 -587 W CA 58.830 -587 W CB 29.180 -587 W N 119.350 -588 S H 9.200 -588 S C 174.850 -588 S CA 57.430 -588 S CB 65.490 -588 S N 119.440 -589 A H 8.890 -589 A C 180.790 -589 A CA 55.760 -589 A CB 17.480 -589 A N 123.450 -590 Q H 8.340 -590 Q C 178.430 -590 Q CA 59.420 -590 Q CB 28.000 -590 Q N 116.870 -591 E H 7.750 -591 E C 178.590 -591 E CA 59.960 -591 E CB 30.370 -591 E N 122.080 -592 I H 8.110 -592 I C 177.380 -592 I CA 65.460 -592 I CB 38.210 -592 I N 119.260 -593 Q H 7.910 -593 Q C 177.320 -593 Q CA 58.400 -593 Q CB 28.350 -593 Q N 118.580 -594 Q H 8.070 -594 Q C 178.750 -594 Q CA 59.040 -594 Q CB 28.590 -594 Q N 117.560 -595 E H 7.950 -595 E C 178.020 -595 E CA 58.780 -595 E CB 28.950 -595 E N 122.170 -596 L H 8.240 -596 L C 177.480 -596 L CA 58.610 -596 L CB 41.070 -596 L N 118.840 -597 D H 8.800 -597 D C 178.430 -597 D CA 58.020 -597 D CB 39.520 -597 D N 117.900 -598 N H 7.900 -598 N C 178.830 -598 N CA 57.160 -598 N CB 38.930 -598 N N 116.450 -599 N H 8.020 -599 N C 177.030 -599 N CA 56.510 -599 N CB 38.570 -599 N N 120.200 -600 V H 9.220 -600 V C 177.810 -600 V CA 67.430 -600 V N 121.740 -601 Q H 8.950 -601 Q C 178.900 -601 Q CA 61.750 -601 Q CB 25.910 -601 Q N 120.870 -602 G H 7.750 -602 G C 176.850 -602 G CA 46.600 -602 G N 105.700 -603 I H 7.640 -603 I C 177.640 -603 I CA 64.520 -603 I N 121.480 -604 L H 8.660 -604 L C 178.600 -604 L CA 58.220 -604 L CB 44.150 -604 L N 118.720 -605 G H 8.790 -605 G C 174.840 -605 G CA 47.420 -605 G N 104.580 -606 Y H 7.060 -606 Y C 179.280 -606 Y CA 61.100 -606 Y CB 39.360 -606 Y N 117.770 -607 V H 9.450 -607 V C 177.780 -607 V CA 66.950 -607 V CB 30.630 -607 V N 120.270 -608 V H 8.460 -608 V C 177.640 -608 V CA 65.610 -608 V CB 29.920 -608 V N 120.100 -609 R H 6.220 -609 R C 177.640 -609 R CA 59.140 -609 R CB 28.960 -609 R N 121.480 -610 W H 7.580 -610 W C 179.060 -610 W CA 62.700 -610 W CB 32.430 -610 W N 124.930 -611 V H 9.220 -611 V C 176.960 -611 V CA 66.840 -611 V CB 32.430 -612 E H 7.540 -612 E C 177.640 -612 E CA 59.030 -612 E N 112.340 -613 Q C 176.110 -613 Q CA 55.540 -613 Q CB 31.800 -614 G H 7.120 -614 G C 173.690 -614 G CA 46.510 -614 G N 110.120 -615 I H 7.380 -615 I C 174.230 -615 I CA 60.660 -615 I CB 40.000 -615 I N 121.310 -616 G H 8.400 -616 G C 173.400 -616 G CA 44.680 -616 G N 111.480 -617 C H 6.750 -617 C C 172.720 -617 C CA 58.990 -617 C CB 28.000 -617 C N 120.640 -618 S H 9.580 -618 S C 171.360 -618 S CA 59.050 -618 S CB 63.520 -618 S N 125.640 -619 K H 8.200 -619 K C 175.310 -619 K CA 56.510 -619 K CB 31.090 -620 V H 9.050 -620 V C 174.900 -620 V CA 59.850 -620 V CB 34.050 -620 V N 131.650 -621 P C 177.970 -621 P CA 61.950 -621 P CB 31.440 -622 D H 8.860 -622 D C 179.040 -622 D CA 52.740 -622 D CB 40.470 -622 D N 126.570 -623 I H 7.500 -623 I C 174.980 -623 I CA 64.380 -623 I CB 38.690 -623 I N 117.810 -624 H H 8.060 -624 H C 174.440 -624 H CA 54.950 -624 H CB 29.060 -624 H N 120.290 -625 N H 8.190 -625 N C 174.150 -625 N CA 55.430 -625 N CB 37.030 -625 N N 114.310 -626 V H 8.710 -626 V C 175.900 -626 V CA 63.160 -626 V CB 30.970 -626 V N 124.650 -627 A H 8.640 -627 A C 176.250 -627 A CA 52.610 -627 A CB 18.740 -627 A N 128.980 -628 L H 8.440 -628 L C 178.130 -628 L CA 53.260 -628 L CB 44.390 -628 L N 124.500 -629 M H 9.170 -629 M C 173.750 -629 M CA 54.900 -629 M CB 34.460 -629 M N 126.740 -630 E H 9.260 -630 E C 174.940 -630 E CA 54.110 -630 E CB 32.910 -630 E N 123.630 -631 D H 7.180 -631 D C 175.790 -631 D CA 51.910 -631 D CB 41.640 -631 D N 118.980 -632 R H 7.380 -632 R C 175.380 -632 R CA 59.080 -632 R CB 30.520 -632 R N 115.100 -633 A H 7.610 -633 A C 179.720 -633 A CA 55.170 -633 A CB 20.050 -633 A N 123.200 -634 T H 8.210 -634 T CB 68.480 -634 T N 113.720 -635 L H 7.800 -636 R H 7.140 -639 S C 176.060 -639 S CA 63.380 -640 Q H 7.390 -640 Q C 176.650 -640 Q CA 58.080 -640 Q CB 28.830 -640 Q N 118.920 -641 H H 7.690 -641 H C 176.570 -641 H CA 63.620 -641 H CB 31.200 -641 H N 120.510 -642 I H 7.350 -642 I C 178.640 -642 I CA 65.030 -642 I CB 38.210 -642 I N 115.680 -643 A H 8.340 -643 A C 180.440 -643 A CA 55.430 -643 A CB 17.360 -643 A N 119.180 -644 N H 8.110 -644 N C 176.700 -644 N CA 58.020 -644 N CB 40.230 -644 N N 119.010 -645 W H 8.580 -645 W C 180.390 -645 W CA 61.200 -645 W CB 28.590 -645 W N 123.450 -646 L H 9.000 -646 L C 179.980 -646 L CA 58.180 -646 L CB 42.610 -646 L N 122.430 -647 R H 8.330 -647 R C 178.690 -647 R CA 58.500 -647 R N 123.620 -648 H H 7.730 -648 H C 175.010 -648 H CA 56.890 -648 H CB 31.090 -648 H N 114.740 -649 G H 7.650 -649 G C 174.280 -649 G CA 46.910 -649 G N 107.650 -650 I H 8.400 -650 I C 176.250 -650 I CA 60.930 -650 I CB 35.960 -650 I N 120.460 -651 L H 6.720 -651 L C 176.460 -651 L CA 51.860 -651 L CB 46.650 -651 L N 113.990 -652 T H 7.610 -652 T C 175.820 -652 T CA 59.250 -652 T CB 71.710 -652 T N 107.770 -653 K H 9.050 -653 K C 178.270 -653 K CA 60.930 -653 K CB 31.470 -653 K N 122.940 -654 E H 9.030 -654 E C 179.530 -654 E CA 60.500 -654 E CB 28.130 -654 E N 118.540 -655 Q H 7.860 -655 Q C 179.690 -655 Q CA 58.760 -655 Q CB 28.720 -655 Q N 122.250 -656 V H 8.040 -656 V C 177.320 -656 V CA 67.110 -656 V CB 30.870 -656 V N 121.480 -657 Q H 8.890 -657 Q C 177.810 -657 Q CA 59.470 -657 Q CB 27.650 -657 Q N 120.440 -658 A H 7.890 -658 A C 179.820 -658 A CA 55.170 -658 A CB 17.420 -658 A N 119.670 -659 S H 7.590 -659 S C 177.730 -659 S CA 62.110 -659 S CB 63.630 -659 S N 114.140 -660 L H 8.590 -660 L C 178.760 -660 L CA 59.140 -660 L CB 41.750 -660 L N 120.700 -661 E H 7.720 -661 E C 179.360 -661 E CA 59.960 -661 E CB 28.960 -661 E N 115.870 -662 N H 8.480 -662 N C 179.660 -662 N CA 56.420 -662 N CB 38.760 -662 N N 117.680 -663 M H 9.920 -663 M C 179.330 -663 M CA 55.820 -663 M CB 33.860 -663 M N 119.150 -664 A H 8.210 -664 A C 178.270 -664 A CA 56.530 -664 A CB 17.780 -664 A N 123.980 -665 K H 6.990 -665 K C 179.470 -665 K CA 59.850 -665 K CB 31.950 -665 K N 114.670 -666 V H 6.960 -666 V C 178.220 -666 V CA 66.320 -666 V CB 31.590 -666 V N 120.960 -667 V H 8.260 -667 V C 179.530 -667 V CA 66.050 -667 V CB 31.470 -667 V N 121.740 -668 D H 8.940 -668 D C 180.020 -668 D CA 57.510 -668 D CB 39.960 -668 D N 121.910 -669 Q H 7.730 -669 Q C 179.530 -669 Q CA 59.030 -669 Q CB 27.650 -669 Q N 120.360 -670 Q H 8.140 -670 Q C 177.290 -670 Q CA 58.220 -670 Q CB 28.000 -670 Q N 119.230 -671 N H 7.150 -671 N C 173.910 -671 N CA 53.860 -671 N N 116.560 -672 A H 6.930 -672 A C 178.520 -672 A CA 54.620 -672 A CB 18.500 -672 A N 120.960 -673 G H 8.460 -673 G C 173.600 -673 G CA 45.150 -674 D H 7.460 -674 D C 176.450 -674 D CA 50.810 -674 D CB 41.650 -674 D N 122.280 -675 P C 177.220 -675 P CA 64.320 -675 P CB 31.800 -676 A H 8.270 -676 A C 177.130 -676 A CA 51.980 -676 A CB 19.140 -676 A N 120.380 -677 Y H 7.580 -677 Y C 174.930 -677 Y CA 59.850 -677 Y CB 39.400 -678 R H 7.260 -678 R C 173.050 -678 R CA 52.420 -678 R CB 29.900 -678 R N 129.090 -679 P C 177.300 -679 P CA 62.760 -679 P CB 31.800 -680 M H 10.620 -680 M C 177.480 -680 M CA 58.720 -680 M N 124.520 -681 A H 9.790 -681 A C 178.820 -681 A CA 53.540 -681 A CB 17.300 -681 A N 121.700 -682 G H 6.250 -682 G C 173.720 -682 G CA 45.460 -682 G N 108.460 -683 N H 7.730 -683 N C 176.200 -683 N CA 52.230 -683 N CB 39.600 -683 N N 119.230 -684 F H 7.110 -684 F C 177.560 -684 F CA 59.790 -684 F CB 37.810 -684 F N 119.490 -685 A H 8.080 -685 A C 178.270 -685 A CA 53.920 -685 A CB 18.380 -685 A N 115.790 -686 N H 7.280 -686 N C 174.370 -686 N CA 52.560 -686 N CB 40.440 -686 N N 112.510 -687 S H 7.270 -687 S C 175.330 -687 S CA 56.750 -687 S CB 62.680 -687 S N 115.180 -688 C H 9.480 -688 C C 176.470 -688 C CA 63.330 -688 C CB 27.530 -688 C N 130.270 -689 A H 9.100 -689 A C 177.320 -689 A CA 55.110 -689 A CB 20.650 -689 A N 120.790 -690 F H 7.970 -690 F C 178.110 -690 F CA 62.350 -690 F CB 39.360 -690 F N 119.060 -691 K H 7.850 -691 K C 178.270 -691 K CA 59.680 -691 K CB 30.280 -691 K N 119.060 -692 A H 7.430 -692 A C 178.630 -692 A CA 55.330 -692 A CB 18.260 -692 A N 121.740 -693 A H 7.670 -693 A C 177.780 -693 A CA 55.280 -693 A CB 18.980 -693 A N 118.110 -694 S H 7.360 -694 S C 175.860 -694 S CA 61.970 -694 S CB 62.800 -694 S N 108.980 -695 D H 8.150 -695 D C 178.160 -695 D CA 57.890 -695 D CB 40.920 -695 D N 122.250 -696 L H 8.270 -696 L C 177.860 -696 L CA 57.860 -696 L CB 41.160 -696 L N 118.370 -697 I H 6.840 -697 I C 178.410 -697 I CA 64.520 -697 I CB 38.410 -697 I N 113.200 -698 F H 8.810 -698 F C 178.270 -698 F CA 61.910 -698 F N 116.910 -699 L H 8.900 -699 L C 179.820 -699 L CA 53.920 -699 L CB 40.440 -699 L N 117.340 -700 G H 7.350 -700 G C 177.970 -700 G CA 48.670 -700 G N 112.210 -701 V H 8.790 -701 V C 176.420 -701 V CA 65.590 -701 V CB 31.110 -701 V N 117.940 -702 K H 7.410 -702 K C 177.320 -702 K CA 55.140 -702 K CB 32.550 -703 Q H 7.290 -703 Q C 174.840 -703 Q CA 53.620 -703 Q CB 26.690 -703 Q N 121.560 -704 P C 177.380 -704 P CA 63.250 -705 N H 9.480 -705 N C 173.590 -705 N CA 55.760 -705 N CB 38.210 -705 N N 118.370 -706 G H 7.220 -706 G C 172.480 -706 G CA 46.190 -707 Y H 8.140 -707 Y C 176.330 -707 Y CA 60.280 -707 Y CB 36.190 -707 Y N 120.550 -708 T C 175.550 -708 T CA 62.780 -708 T CB 70.370 -709 E H 10.320 -709 E C 174.390 -709 E CA 63.780 -709 E CB 26.450 -709 E N 122.980 -710 P C 180.690 -710 P CA 67.480 -710 P CB 30.370 -711 L H 8.420 -711 L C 179.200 -711 L CA 57.480 -711 L CB 42.730 -711 L N 118.240 -712 L H 8.630 -712 L C 179.660 -712 L CA 58.720 -712 L CB 41.660 -712 L N 120.030 -713 H H 9.870 -713 H C 177.480 -713 H CA 60.770 -713 H CB 28.110 -713 H N 117.470 -714 A H 7.030 -714 A C 181.380 -714 A CA 55.540 -714 A CB 17.590 -714 A N 119.350 -715 W H 8.230 -715 W C 178.720 -715 W CA 61.090 -715 W CB 29.900 -715 W N 117.980 -716 R H 9.030 -716 R C 177.970 -716 R CA 58.070 -716 R CB 30.130 -716 R N 121.310 -717 L H 8.500 -717 L C 179.980 -717 L CA 59.150 -717 L CB 40.950 -717 L N 121.490 -718 R H 7.660 -718 R C 179.500 -718 R CA 59.370 -718 R CB 29.300 -718 R N 118.920 -719 E H 8.440 -719 E C 180.150 -719 E CA 59.690 -719 E CB 28.830 -719 E N 124.390 -720 K H 8.570 -720 K C 179.660 -720 K CA 61.090 -720 K CB 32.150 -720 K N 119.010 -721 E H 7.920 -721 E C 178.350 -721 E CA 58.560 -721 E CB 29.300 -721 E N 118.070 -722 S H 7.770 -723 H H 7.700 - -S2 -4 0.833754558881 T -9 0.180785479366 R -27 0.815390549054 G -32 0.902387604868 A -57 0.932543464828 R -72 0.528187560474 P -76 0.52752822642 K -93 0.301600456439 P -98 0.871707242658 V -127 0.874627443603 A -129 0.873198244437 N -130 0.849758542323 A -161 0.926430065987 Q -166 0.879400366026 V -174 0.939148467161 L -189 0.849757440492 V -192 0.89458688222 K -197 0.898044205361 Q -198 0.872905357192 L -208 0.822201951782 T -236 0.855027410687 L -238 0.883313691507 I -256 0.822532844317 I -276 0.925674304037 A -286 0.890768995585 L -292 0.891970192725 G -295 0.79659128777 Q -307 0.738092297083 R -361 0.919239008158 I -377 0.817144485156 V -414 0.841917725508 G -420 0.896442991807 L -424 0.933217521661 I -531 0.829082343745 N -535 0.921623955689 V -540 0.891509142703 A -542 0.914371037656 T -561 0.819047908149 A -570 0.914665327692 E -591 0.913539553441 E -628 0.805755045047 L -658 0.894341592743 A - -pH -7.10 diff --git a/train_model/shifts/R120_bmr4909.tab b/train_model/shifts/R120_bmr4909.tab deleted file mode 100644 index 7581538..0000000 --- a/train_model/shifts/R120_bmr4909.tab +++ /dev/null @@ -1,1075 +0,0 @@ -DATA SEQUENCE APAGPLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -109 A H 8.010 -109 A HA 4.270 -109 A HB 0.190 -109 A CA 56.460 -109 A CB 18.140 -110 P HA 4.530 -110 P HB2 2.390 -110 P HB3 2.050 -110 P HG2 2.120 -110 P HD2 3.910 -110 P HD3 3.740 -110 P CA 63.120 -110 P CB 31.730 -111 A H 8.430 -111 A HA 4.450 -111 A HB 1.490 -111 A CA 52.180 -111 A N 124.900 -112 G H 8.170 -112 G HA2 4.220 -112 G HA3 4.080 -112 G CA 44.570 -113 P HA 4.530 -113 P HB2 2.330 -113 P HB3 2.050 -113 P HD2 3.700 -113 P HD3 2.820 -113 P CA 62.640 -113 P CB 32.200 -114 L H 8.300 -114 L HA 4.470 -114 L HB2 1.440 -114 L HB3 1.100 -114 L HG 1.520 -114 L HD1 0.670 -114 L HD2 0.490 -114 L CA 54.080 -114 L CB 41.240 -114 L N 122.430 -115 I H 8.110 -115 I HA 4.230 -115 I HB 1.950 -115 I HG12 1.620 -115 I HG13 1.360 -115 I HG2 1.010 -115 I CA 60.740 -115 I CB 38.860 -115 I N 123.490 -116 V H 7.920 -116 V HA 4.520 -116 V HB 2.250 -116 V HG1 1.120 -116 V CA 58.840 -116 V CB 34.100 -117 P HA 5.040 -117 P HB2 2.410 -117 P HB3 2.130 -117 P HG2 2.010 -117 P CA 63.120 -117 P CB 34.580 -118 Y H 9.230 -118 Y HA 4.880 -118 Y HB2 3.510 -118 Y HB3 2.620 -118 Y CA 57.410 -118 Y CB 42.660 -118 Y N 126.490 -119 N H 7.890 -119 N HA 5.320 -119 N HB2 2.470 -119 N HB3 2.260 -119 N HD21 7.370 -119 N HD22 6.580 -119 N CA 51.700 -119 N CB 41.240 -119 N N 126.580 -120 L H 9.390 -120 L HA 4.970 -120 L HB2 2.310 -120 L HB3 1.280 -120 L HG 1.850 -120 L HD1 0.910 -120 L CA 51.230 -120 L CB 44.570 -121 P HA 4.470 -121 P HB2 2.490 -121 P HB3 1.990 -121 P HG2 2.270 -121 P HD2 3.920 -121 P HD3 4.300 -121 P CA 63.120 -121 P CB 32.680 -122 L H 7.860 -122 L HA 4.830 -122 L HB2 1.660 -122 L HB3 1.450 -122 L HG 0.950 -122 L HD1 0.790 -122 L HD2 0.590 -122 L CA 50.750 -122 L CB 40.760 -123 P HA 4.380 -123 P HB2 2.350 -123 P HB3 2.050 -123 P HG2 2.220 -123 P HG3 1.820 -123 P HD2 3.560 -123 P HD3 3.870 -123 P CA 64.540 -124 G H 8.840 -124 G HA2 4.010 -124 G HA3 3.980 -124 G CA 45.040 -124 G N 113.280 -125 G H 8.270 -125 G HA2 4.180 -125 G HA3 4.100 -125 G CA 44.090 -125 G N 109.180 -126 V H 7.200 -126 V HA 4.390 -126 V HB 2.300 -126 V HG1 1.070 -126 V CA 61.210 -126 V CB 32.680 -127 V H 6.580 -127 V HA 4.710 -127 V HB 2.060 -127 V HG1 0.980 -127 V HG2 0.890 -127 V CA 56.930 -127 V CB 35.050 -128 P HA 4.010 -128 P HB2 1.910 -128 P HG2 1.580 -128 P HG3 1.410 -128 P HD2 2.700 -128 P CA 63.120 -128 P CB 31.250 -129 R H 8.810 -129 R HA 4.600 -129 R HB2 1.780 -129 R HB3 1.640 -129 R HD3 3.220 -129 R CA 59.310 -129 R CB 26.970 -129 R N 112.950 -130 M H 7.940 -130 M HA 5.010 -130 M HB2 2.520 -130 M HB3 2.350 -130 M CA 56.930 -130 M CB 36.480 -130 M N 119.520 -131 L H 9.230 -131 L HA 5.550 -131 L HB2 1.980 -131 L HB3 1.300 -131 L HG 0.880 -131 L HD1 0.540 -131 L CA 53.130 -131 L CB 45.520 -131 L N 128.820 -132 I H 9.940 -132 I HA 5.030 -132 I HB 2.060 -132 I HG12 1.830 -132 I HG13 1.550 -132 I HG2 1.010 -132 I HD1 0.850 -132 I CA 60.740 -132 I CB 40.760 -132 I N 132.520 -133 T H 9.140 -133 T HA 5.280 -133 T HB 3.880 -133 T HG2 1.160 -133 T CA 62.640 -133 T CB 69.770 -133 T N 123.990 -134 I H 9.690 -134 I HA 4.940 -134 I HB 2.030 -134 I HG12 1.060 -134 I CA 59.790 -134 I CB 41.240 -134 I N 130.180 -135 L H 8.940 -135 L HA 5.100 -135 L HB2 1.630 -135 L HB3 1.500 -135 L HD1 0.900 -135 L HD2 0.980 -135 L CA 52.650 -135 L N 127.380 -136 G H 7.000 -136 G HA2 4.230 -136 G HA3 4.020 -136 G CA 46.110 -136 G N 108.800 -137 T H 8.930 -137 T HA 4.810 -137 T HB 3.870 -137 T HG2 1.040 -137 T CA 61.690 -137 T CB 71.200 -137 T N 115.950 -138 V H 8.400 -138 V HA 4.130 -138 V HB 2.630 -138 V HG1 1.340 -138 V HG2 1.120 -138 V CA 63.590 -138 V CB 31.730 -138 V N 128.380 -139 K H 8.330 -139 K HA 4.420 -139 K HB2 1.880 -139 K HB3 1.290 -139 K HG2 1.340 -139 K HG3 1.180 -139 K HD2 1.670 -139 K HD3 1.500 -139 K HE2 2.950 -139 K CA 55.980 -139 K CB 31.730 -140 P HA 4.180 -140 P HB2 2.300 -140 P HB3 1.800 -140 P HG2 1.250 -140 P CA 63.590 -140 P CB 31.730 -141 N H 8.440 -141 N HA 4.440 -141 N HB2 2.800 -141 N HB3 2.740 -141 N CA 53.130 -141 N CB 36.960 -141 N N 116.050 -142 A H 6.930 -142 A HA 3.650 -142 A HB 0.620 -142 A CA 53.130 -142 A CB 20.310 -142 A N 119.830 -143 N H 9.640 -143 N HA 4.960 -143 N HB2 2.840 -143 N HB3 2.720 -143 N HD21 7.780 -143 N HD22 7.030 -143 N CA 55.030 -143 N CB 41.710 -143 N N 116.880 -144 R H 8.600 -144 R HA 5.570 -144 R HB2 2.040 -144 R HB3 1.620 -144 R HG2 1.730 -144 R HG3 1.380 -144 R HD2 3.320 -144 R HD3 3.160 -144 R CA 55.030 -144 R CB 33.630 -144 R N 117.980 -145 I H 8.220 -145 I HA 4.240 -145 I HB 1.920 -145 I HG12 1.040 -145 I HG2 0.790 -145 I HD1 0.560 -145 I CA 60.740 -145 I CB 42.660 -145 I N 120.210 -146 A H 8.760 -146 A HA 5.240 -146 A HB 1.150 -146 A CA 52.180 -146 A CB 21.260 -146 A N 127.410 -147 L H 8.550 -147 L HA 5.120 -147 L HB2 1.670 -147 L HB3 1.560 -147 L HG 1.320 -147 L HD1 0.820 -147 L HD2 0.740 -147 L CA 53.130 -147 L CB 44.090 -147 L N 122.240 -148 D H 9.090 -148 D HA 5.520 -148 D HB2 2.540 -148 D HB3 2.380 -148 D CA 53.640 -148 D CB 43.640 -148 D N 121.480 -149 F H 9.360 -149 F HA 4.860 -149 F HB2 3.400 -149 F HB3 3.030 -149 F CA 58.360 -149 F CB 38.380 -149 F N 125.730 -150 Q H 9.190 -150 Q HA 4.760 -150 Q HB2 2.340 -150 Q HB3 2.060 -150 Q HE21 7.020 -150 Q HE22 6.430 -150 Q CA 56.930 -150 Q CB 31.730 -150 Q N 127.560 -151 R H 8.230 -151 R HA 4.440 -151 R HG2 1.480 -151 R CA 54.080 -151 R N 125.800 -152 G H 8.160 -152 G HA2 4.080 -152 G HA3 3.700 -152 G CA 47.640 -153 N HA 4.730 -153 N HB2 2.940 -153 N HB3 2.670 -153 N HD21 7.650 -153 N HD22 6.950 -153 N CA 53.600 -153 N CB 38.860 -154 D H 8.510 -154 D HA 4.730 -154 D HB2 3.160 -154 D CA 53.600 -154 D CB 42.190 -154 D N 120.320 -155 V H 9.260 -155 V HA 4.480 -155 V HB 1.900 -155 V HG1 1.280 -155 V HG2 0.860 -155 V CA 61.690 -155 V CB 32.680 -155 V N 121.460 -156 A H 8.930 -156 A HA 4.260 -156 A HB 1.600 -156 A CA 55.030 -156 A CB 19.860 -156 A N 127.950 -157 F H 7.700 -157 F HA 5.160 -157 F HB2 3.210 -157 F HB3 2.250 -157 F CA 55.980 -157 F CB 40.290 -157 F N 118.870 -158 H H 9.410 -158 H HA 5.500 -158 H HB2 3.310 -158 H HB3 3.130 -158 H CA 54.080 -158 H CB 31.730 -158 H N 133.890 -159 F H 8.450 -159 F HA 4.700 -159 F HB2 2.570 -159 F HB3 2.190 -159 F CA 55.510 -159 F CB 40.760 -159 F N 127.310 -160 N H 8.400 -160 N HA 5.300 -160 N HB2 2.750 -160 N HB3 1.760 -160 N HD21 7.520 -160 N HD22 6.020 -160 N CA 49.800 -160 N CB 41.240 -161 P HA 4.320 -161 P HB2 1.850 -161 P HB3 1.410 -161 P CA 63.590 -161 P CB 31.250 -162 R H 9.360 -162 R HA 4.800 -162 R HB2 1.780 -162 R HB3 1.640 -162 R HD2 3.220 -162 R CA 55.510 -162 R CB 31.250 -162 R N 126.580 -163 F H 8.170 -163 F HA 3.750 -163 F HB2 3.050 -163 F HB3 3.020 -163 F CA 59.790 -163 F CB 39.340 -163 F N 119.180 -164 N H 8.710 -164 N HA 4.520 -164 N HB2 2.930 -164 N HB3 2.700 -164 N HD21 7.470 -164 N HD22 6.720 -164 N CA 52.650 -164 N CB 38.380 -164 N N 117.870 -165 E H 8.980 -165 E HA 4.600 -165 E HB2 2.120 -165 E HB3 1.950 -165 E CA 54.550 -165 E CB 30.080 -166 N HA 4.350 -166 N HB2 3.050 -166 N HB3 2.730 -166 N HD21 7.580 -166 N HD22 6.840 -166 N CA 54.550 -166 N CB 37.430 -167 N H 8.090 -167 N HA 4.380 -167 N HB2 3.100 -167 N HB3 3.020 -167 N HD21 7.490 -167 N HD22 6.860 -167 N CA 54.940 -167 N CB 37.140 -167 N N 108.580 -168 R H 7.470 -168 R HA 4.600 -168 R HB2 1.780 -168 R HB3 1.750 -168 R HG2 1.650 -168 R HD2 3.220 -168 R HD3 3.200 -168 R CA 54.080 -168 R CB 33.150 -168 R N 117.730 -169 R H 7.900 -169 R HA 4.500 -169 R HB2 1.600 -169 R HG2 0.930 -169 R HG3 -0.510 -169 R HD2 2.920 -169 R HD3 2.780 -169 R CA 54.080 -169 R CB 28.400 -169 R N 119.440 -170 V H 8.570 -170 V HA 4.660 -170 V HB 1.990 -170 V HG1 0.900 -170 V HG2 0.780 -170 V CA 60.260 -170 V CB 35.530 -170 V N 122.100 -171 I H 8.790 -171 I HA 4.290 -171 I HB 1.840 -171 I HG2 0.200 -171 I HD1 0.870 -171 I CA 60.740 -171 I CB 38.860 -171 I N 124.920 -172 V H 7.420 -172 V HA 4.350 -172 V HB 2.000 -172 V HG1 0.870 -172 V HG2 0.750 -172 V CA 62.160 -172 V CB 33.630 -172 V N 128.410 -173 C H 8.850 -173 C HA 6.150 -173 C HB2 3.320 -173 C HB3 3.110 -173 C CA 55.510 -173 C CB 32.200 -173 C N 123.990 -174 N H 9.020 -174 N HA 5.650 -174 N HB2 3.010 -174 N HD21 8.640 -174 N HD22 7.720 -174 N CA 52.180 -174 N CB 42.660 -174 N N 119.500 -175 T H 10.060 -175 T HA 4.820 -175 T HB 4.300 -175 T HG2 1.520 -175 T CA 62.160 -175 T N 118.710 -176 K H 9.140 -176 K HA 4.380 -176 K HB2 2.330 -176 K HG2 0.820 -176 K HG3 0.550 -176 K HE2 3.020 -176 K HE3 3.110 -176 K CA 54.550 -176 K CB 33.150 -176 K N 130.790 -177 L H 7.960 -177 L HA 4.680 -177 L HB2 1.590 -177 L HB3 1.410 -177 L HG 1.470 -177 L HD1 0.880 -177 L HD2 0.800 -177 L CA 52.650 -177 L CB 44.570 -177 L N 126.610 -178 D H 9.050 -178 D HA 4.220 -178 D HB2 2.920 -178 D HB3 2.530 -178 D CA 55.510 -178 D CB 39.340 -178 D N 126.380 -179 N H 9.180 -179 N HA 3.800 -179 N HB2 3.050 -179 N HB3 2.900 -179 N HD21 7.510 -179 N HD22 6.850 -179 N CA 54.550 -179 N CB 38.380 -179 N N 108.980 -180 N H 7.830 -180 N HA 5.090 -180 N HB2 2.750 -180 N HB3 2.720 -180 N HD21 7.440 -180 N HD22 6.900 -180 N CA 52.180 -180 N CB 41.240 -180 N N 118.040 -181 W H 8.920 -181 W HA 4.870 -181 W HB2 3.460 -181 W HB3 3.140 -181 W CA 57.410 -181 W N 127.320 -182 G H 8.250 -182 G HA2 4.640 -182 G HA3 3.960 -182 G CA 44.570 -182 G N 110.830 -183 R H 8.660 -183 R HA 4.460 -183 R HB2 1.930 -183 R HB3 1.760 -183 R HG2 1.820 -183 R HD2 3.360 -183 R HD3 3.400 -183 R CA 55.980 -183 R CB 30.300 -183 R N 124.700 -184 E H 8.830 -184 E HA 4.410 -184 E HB2 2.200 -184 E CA 57.410 -184 E CB 30.770 -184 E N 125.870 -185 E H 9.200 -185 E HA 4.830 -185 E HB2 2.300 -185 E HB3 2.050 -185 E HG2 2.400 -185 E CA 55.510 -185 E CB 30.770 -185 E N 122.910 -186 R H 8.930 -186 R HA 4.580 -186 R HB2 1.690 -186 R HB3 1.650 -186 R HG2 1.560 -186 R HG3 0.510 -186 R HD2 3.270 -186 R HD3 3.120 -186 R CA 55.140 -186 R CB 33.630 -186 R N 124.850 -187 Q H 8.880 -187 Q HA 5.480 -187 Q HB2 2.170 -187 Q HB3 2.060 -187 Q HG2 2.820 -187 Q HG3 2.630 -187 Q HE21 7.430 -187 Q HE22 7.110 -187 Q CA 54.080 -187 Q CB 32.680 -188 S HA 4.700 -188 S HB2 4.060 -188 S HB3 4.040 -188 S CA 59.310 -188 S CB 64.070 -189 V H 7.860 -189 V HA 3.860 -189 V HB 1.920 -189 V HG1 1.070 -189 V HG2 0.890 -189 V CA 64.540 -189 V CB 31.250 -189 V N 125.630 -190 F H 8.370 -190 F HA 4.890 -190 F HB2 3.420 -190 F HB3 2.420 -190 F CA 55.980 -190 F CB 41.240 -191 P HA 4.640 -191 P HB2 2.030 -191 P HB3 1.630 -191 P HG2 0.790 -191 P HD2 3.450 -191 P HD3 2.900 -191 P CA 62.640 -191 P CB 31.250 -192 F H 5.870 -192 F HA 4.460 -192 F HB2 2.960 -192 F HB3 2.320 -192 F CA 57.410 -192 F CB 41.710 -192 F N 114.180 -193 E H 9.200 -193 E HA 4.930 -193 E HB2 2.610 -193 E HB3 2.430 -193 E CA 55.030 -193 E CB 33.630 -193 E N 120.430 -194 S H 9.100 -194 S HA 3.950 -194 S HB2 3.970 -194 S CA 60.740 -194 S N 120.830 -195 G H 7.190 -195 G HA2 4.260 -195 G HA3 3.770 -195 G CA 45.520 -195 G N 112.870 -196 K H 7.800 -196 K HA 5.150 -196 K HB2 2.120 -196 K HB3 2.020 -196 K HG2 1.420 -196 K HD2 1.710 -196 K HD3 1.800 -196 K HE2 3.100 -196 K CA 53.130 -196 K CB 33.150 -197 P HA 5.260 -197 P HB2 2.400 -197 P HB3 1.990 -197 P HG2 2.110 -197 P HG3 3.810 -197 P HD2 3.810 -197 P HD3 4.060 -197 P CA 62.640 -197 P CB 33.150 -198 F H 8.790 -198 F HA 5.560 -198 F HB2 3.370 -198 F HB3 2.980 -198 F CA 55.980 -198 F CB 43.140 -198 F N 116.630 -199 K H 8.160 -199 K HA 5.250 -199 K HB2 1.780 -199 K HG2 1.330 -199 K HG3 1.200 -199 K HD2 1.700 -199 K HD3 1.620 -199 K CA 55.030 -199 K CB 36.480 -199 K N 122.010 -200 I H 9.880 -200 I HA 4.960 -200 I HB 1.860 -200 I HG2 0.710 -200 I CA 60.260 -200 I CB 41.710 -200 I N 127.700 -201 Q H 9.360 -201 Q HA 5.820 -201 Q HB2 2.610 -201 Q HB3 2.120 -201 Q HE21 7.830 -201 Q HE22 7.210 -201 Q CA 54.080 -201 Q CB 33.150 -201 Q N 125.610 -202 V H 9.630 -202 V HA 5.090 -202 V HB 2.330 -202 V HG1 1.130 -202 V HG2 0.890 -202 V CA 60.740 -202 V CB 33.630 -202 V N 124.520 -203 L H 9.510 -203 L HA 5.470 -203 L HB2 1.990 -203 L HB3 1.480 -203 L HD1 0.940 -203 L HD2 0.470 -203 L CA 53.130 -203 L CB 45.040 -203 L N 130.890 -204 V H 9.080 -204 V HA 3.970 -204 V HB 2.540 -204 V HG1 1.100 -204 V HG2 0.490 -204 V CA 63.120 -204 V CB 30.820 -204 V N 127.850 -205 E H 8.410 -205 E HA 5.100 -205 E HB2 2.050 -205 E HB3 2.100 -205 E CA 54.080 -205 E CB 28.870 -206 P HA 4.720 -206 P HB2 2.480 -206 P HB3 2.200 -206 P HG2 1.160 -206 P HG3 2.020 -206 P HD2 3.900 -206 P CA 65.970 -206 P CB 31.730 -207 D H 8.030 -207 D HA 5.000 -207 D HB2 2.690 -207 D HB3 2.650 -207 D CA 53.600 -207 D CB 41.710 -207 D N 107.480 -208 H H 6.560 -208 H HA 4.080 -208 H HB2 3.350 -208 H HB3 2.500 -208 H CA 54.550 -208 H CB 31.730 -208 H N 116.380 -209 F H 8.630 -209 F HA 5.020 -209 F HB2 2.580 -209 F HB3 2.410 -209 F CA 57.410 -209 F CB 41.240 -209 F N 115.150 -210 K H 9.770 -210 K HA 5.030 -210 K HB2 2.230 -210 K HB3 2.060 -210 K HG2 1.220 -210 K HG3 0.980 -210 K HD2 1.830 -210 K HD3 1.550 -210 K CA 56.460 -210 K CB 36.010 -210 K N 124.040 -211 V H 9.150 -211 V HA 5.050 -211 V HB 1.910 -211 V HG1 0.850 -211 V HG2 0.510 -211 V CA 61.210 -211 V CB 34.100 -211 V N 124.050 -212 A H 9.320 -212 A HA 5.060 -212 A HB 1.340 -212 A CA 50.750 -212 A CB 22.210 -212 A N 130.890 -213 V H 8.550 -213 V HA 5.160 -213 V HB 1.690 -213 V HG1 0.800 -213 V HG2 0.360 -213 V CA 60.260 -213 V CB 34.100 -213 V N 121.470 -214 N H 9.930 -214 N HA 4.380 -214 N HB2 3.020 -214 N HD21 7.670 -214 N HD22 6.830 -214 N CA 54.550 -214 N CB 36.010 -214 N N 127.710 -215 D H 8.990 -215 D HA 4.140 -215 D HB2 3.060 -215 D HB3 2.930 -215 D CA 56.460 -215 D CB 38.860 -215 D N 108.250 -216 A H 7.740 -216 A HA 4.820 -216 A HB 1.400 -216 A CA 50.750 -216 A CB 21.260 -217 H HB2 2.960 -217 H CA 59.790 -217 H CB 30.770 -218 L H 8.930 -218 L HA 4.620 -218 L HB2 1.660 -218 L HB3 1.350 -218 L HD1 0.930 -218 L HD2 0.550 -218 L CA 55.510 -218 L CB 45.040 -218 L N 128.350 -219 L H 7.600 -219 L HA 4.730 -219 L HB2 2.110 -219 L HB3 1.830 -219 L HG 1.620 -219 L HD1 1.040 -219 L CA 54.550 -219 L CB 43.140 -219 L N 110.500 -220 Q H 8.780 -220 Q HA 5.450 -220 Q HB2 2.200 -220 Q HB3 2.120 -220 Q HG2 2.930 -220 Q HG3 2.690 -220 Q HE21 6.880 -220 Q CA 53.600 -220 Q CB 32.680 -220 Q N 119.500 -221 Y H 8.990 -221 Y HA 4.800 -221 Y HB2 2.240 -221 Y HB3 1.790 -221 Y CA 56.930 -221 Y CB 41.710 -221 Y N 126.030 -222 N H 9.310 -222 N HA 4.560 -222 N HB2 2.680 -222 N HB3 2.650 -222 N HD21 7.360 -222 N HD22 6.800 -222 N CA 53.130 -222 N CB 37.430 -222 N N 130.100 -223 H H 7.180 -223 H HA 4.630 -223 H HB2 2.710 -223 H HB3 2.220 -223 H CA 57.410 -223 H CB 30.770 -223 H N 117.580 -224 R H 9.480 -224 R HA 4.560 -224 R HB2 2.140 -224 R HB3 1.700 -224 R HD2 2.000 -224 R HD3 3.410 -224 R CA 57.140 -224 R CB 31.140 -224 R N 125.600 -225 V H 8.380 -225 V HA 4.140 -225 V HB 2.120 -225 V HG1 1.080 -225 V HG2 0.920 -225 V CA 61.690 -225 V CB 32.680 -226 K HA 4.080 -226 K HB2 2.000 -226 K HB3 1.690 -226 K HG2 1.660 -226 K HG3 1.440 -226 K HD2 1.350 -226 K HE2 3.080 -226 K CA 56.460 -226 K CB 32.200 -227 K H 7.120 -227 K HA 4.530 -227 K HB2 2.030 -227 K HB3 1.800 -227 K HG2 1.600 -227 K HG3 1.410 -227 K HE2 2.960 -227 K HE3 3.080 -227 K CA 54.080 -227 K CB 29.820 -227 K N 121.280 -228 L H 7.690 -228 L HA 3.600 -228 L HB2 1.600 -228 L HB3 1.400 -228 L HD1 0.360 -228 L CA 57.880 -228 L CB 40.290 -228 L N 123.120 -229 N H 8.450 -229 N HA 4.650 -229 N HB2 2.940 -229 N HB3 2.800 -229 N HD21 7.560 -229 N HD22 7.050 -229 N CA 55.030 -229 N CB 36.960 -229 N N 113.180 -230 E H 7.480 -230 E HA 4.300 -230 E HB2 2.300 -230 E HB3 1.920 -230 E HG2 2.200 -230 E CA 55.980 -230 E CB 30.300 -230 E N 116.740 -231 I H 7.720 -231 I HA 4.500 -231 I HB 2.370 -231 I HG12 1.170 -231 I HG2 1.010 -231 I CA 61.210 -231 I CB 36.480 -231 I N 122.470 -232 S H 7.780 -232 S HA 4.990 -232 S HB2 4.240 -232 S HB3 3.740 -232 S CA 58.360 -232 S CB 65.020 -232 S N 116.680 -233 K H 7.920 -233 K HA 4.890 -233 K HB2 1.920 -233 K HB3 1.710 -233 K HG2 1.290 -233 K HD2 1.560 -233 K HE2 2.890 -233 K CA 55.980 -233 K CB 36.480 -233 K N 121.110 -234 L H 8.650 -234 L HA 4.930 -234 L HB2 1.860 -234 L HB3 1.160 -234 L HD1 0.890 -234 L HD2 0.650 -234 L CA 52.650 -234 L N 125.020 -235 G H 9.350 -235 G HA2 5.130 -235 G HA3 3.560 -235 G CA 45.040 -235 G N 114.810 -236 I H 9.390 -236 I HA 4.850 -236 I HB 2.030 -236 I HG12 1.700 -236 I HG2 0.970 -236 I HD1 0.880 -236 I CA 61.260 -236 I CB 40.290 -236 I N 127.640 -237 S H 9.410 -237 S HA 4.850 -237 S HB2 4.000 -237 S HB3 3.970 -237 S CA 57.410 -237 S N 120.680 -238 G H 8.840 -238 G HA2 4.610 -238 G HA3 3.740 -238 G CA 43.140 -238 G N 105.990 -239 D H 8.630 -239 D HA 4.800 -239 D HB2 2.700 -239 D HB3 2.520 -239 D CA 54.080 -239 D CB 40.760 -239 D N 122.130 -240 I H 7.920 -240 I HA 5.170 -240 I HB 1.930 -240 I HG12 1.150 -240 I HG2 0.810 -240 I HD1 0.720 -240 I CA 58.360 -240 I CB 42.190 -240 I N 112.150 -241 D H 8.930 -241 D HA 5.000 -241 D HB2 2.620 -241 D HB3 2.460 -241 D CA 53.600 -241 D CB 42.190 -241 D N 121.250 -242 L H 9.150 -242 L HA 4.560 -242 L HB2 1.680 -242 L HB3 1.120 -242 L HG 1.800 -242 L HD1 0.850 -242 L CA 54.080 -242 L CB 45.040 -242 L N 126.130 -243 T H 9.080 -243 T HA 4.400 -243 T HB 3.860 -243 T HG2 1.130 -243 T CA 63.120 -243 T CB 68.820 -243 T N 120.240 -244 S H 7.790 -244 S HA 4.550 -244 S HB2 3.800 -244 S HB3 3.590 -244 S CA 57.880 -244 S CB 64.070 -244 S N 112.730 -245 A H 8.420 -245 A HA 5.290 -245 A HB 1.300 -245 A CA 51.670 -245 A CB 21.580 -245 A N 126.640 -246 S H 8.630 -246 S HA 4.890 -246 S HB2 4.020 -246 S HB3 4.000 -246 S CA 57.410 -246 S CB 65.490 -246 S N 115.610 -247 Y H 8.360 -247 Y HA 4.970 -247 Y HB2 3.110 -247 Y HB3 2.910 -247 Y CA 55.510 -247 Y CB 43.140 -247 Y N 115.440 -248 T H 8.920 -248 T HA 4.670 -248 T HB 4.200 -248 T HG2 1.210 -248 T CA 59.310 -248 T CB 70.730 -248 T N 115.350 -249 M H 8.170 -249 M HA 5.550 -249 M HB2 2.820 -249 M HB3 2.650 -249 M CA 53.130 -250 I H 8.650 - -S2 -120 0.945311197868 L -132 0.931689615223 I - -pH -7.40 diff --git a/train_model/shifts/R121_bmr4472.tab b/train_model/shifts/R121_bmr4472.tab deleted file mode 100644 index ced5639..0000000 --- a/train_model/shifts/R121_bmr4472.tab +++ /dev/null @@ -1,1195 +0,0 @@ -DATA SEQUENCE ADKELKFLVVDDFSTMRRIVRNLLKELGFNNVEEAEDGVDALNKLQAGGYGFVISDWNMPNMDGLELLKTIRADGAMSALPVLMVTAEAKKENIIAAAQAGASGYVVKPFTAATLEEKLNKIFEKLGM - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -2 A HB 0.810 -2 A CB 18.320 -3 D N 121.730 -3 D H 8.640 -3 D CA 54.120 -3 D HA 4.500 -3 D CB 41.520 -3 D HB2 2.720 -3 D HB3 2.660 -4 K N 122.830 -4 K H 8.550 -4 K CA 57.320 -4 K HA 4.260 -4 K CB 30.820 -4 K HB2 1.950 -4 K HB3 1.790 -4 K CG 24.420 -4 K HG2 1.380 -4 K HG3 1.320 -4 K CD 27.820 -4 K HD2 1.240 -4 K HD3 1.180 -4 K CE 42.320 -4 K HE2 2.810 -4 K HE3 2.810 -5 E N 119.230 -5 E H 8.710 -5 E CA 55.720 -5 E HA 4.480 -5 E CB 29.320 -5 E HB2 2.280 -5 E HB3 1.960 -5 E CG 36.320 -5 E HG2 2.350 -5 E HG3 2.200 -6 L N 124.430 -6 L H 7.580 -6 L CA 56.520 -6 L HA 3.840 -6 L CB 43.120 -6 L HB2 1.780 -6 L HB3 1.610 -6 L CG 26.320 -6 L HG 1.170 -6 L HD1 0.800 -6 L HD2 0.610 -6 L CD1 24.820 -6 L CD2 26.320 -7 K N 126.430 -7 K H 8.510 -7 K CA 56.220 -7 K HA 5.120 -7 K CB 33.720 -7 K HB2 1.880 -7 K HB3 1.490 -7 K CG 25.220 -7 K HG2 1.090 -7 K HG3 1.090 -7 K CD 29.320 -7 K HD2 1.150 -7 K HD3 0.800 -7 K CE 41.520 -7 K HE2 2.450 -7 K HE3 2.190 -8 F N 128.430 -8 F H 9.220 -8 F CA 57.020 -8 F HA 5.460 -8 F CB 43.420 -8 F HB2 3.190 -8 F HB3 2.530 -8 F CD1 130.820 -8 F HD1 7.000 -8 F CE1 131.320 -8 F HE1 6.210 -8 F CZ 127.920 -8 F HZ 5.660 -9 L N 121.830 -9 L H 8.740 -9 L CA 53.120 -9 L HA 5.140 -9 L CB 43.820 -9 L HB2 1.670 -9 L HB3 1.080 -9 L CG 27.020 -9 L HG 1.170 -9 L HD2 0.380 -9 L HD1 0.560 -9 L CD2 27.020 -9 L CD1 22.920 -10 V N 127.630 -10 V H 9.080 -10 V CA 61.520 -10 V HA 4.820 -10 V CB 33.420 -10 V HB 1.980 -10 V HG1 0.980 -10 V HG2 0.880 -10 V CG1 21.120 -10 V CG2 22.220 -11 V N 127.530 -11 V H 9.220 -11 V CA 59.720 -11 V HA 4.900 -11 V CB 33.020 -11 V HB 2.300 -11 V HG2 0.670 -11 V HG1 0.620 -11 V CG2 21.420 -11 V CG1 21.820 -12 D N 124.930 -12 D H 8.110 -12 D CA 55.420 -12 D HA 4.690 -12 D CB 44.220 -12 D HB2 2.720 -12 D HB3 2.530 -13 D N 123.630 -13 D H 9.540 -13 D CA 55.020 -13 D HA 5.070 -13 D CB 39.320 -13 D HB2 2.940 -13 D HB3 2.790 -14 F H 10.300 -14 F CA 54.420 -14 F HA 5.250 -14 F CB 38.220 -14 F HB2 3.180 -14 F HB3 3.130 -14 F HD1 7.440 -14 F CD1 130.820 -15 S CA 62.020 -15 S HA 4.030 -15 S CB 62.020 -16 T CA 65.320 -16 T HA 3.820 -16 T CB 68.320 -16 T HB 3.500 -16 T HG2 1.200 -16 T CG2 21.820 -17 M N 119.630 -17 M H 6.690 -17 M CA 56.220 -17 M HA 4.550 -17 M CB 31.120 -17 M HB2 2.290 -17 M HB3 2.140 -17 M CG 32.220 -17 M HG2 2.650 -17 M HG3 2.600 -18 R N 117.330 -18 R H 7.610 -18 R CA 60.920 -18 R HA 3.840 -18 R CB 30.820 -18 R HB2 2.070 -18 R HB3 2.070 -18 R CG 23.520 -18 R HG2 1.100 -18 R HG3 0.860 -19 R N 117.430 -19 R H 7.720 -19 R CA 59.120 -19 R HA 3.940 -19 R CB 29.520 -19 R HB2 1.940 -19 R HB3 1.940 -19 R CG 27.020 -19 R HG2 1.710 -19 R HG3 1.650 -19 R CD 43.020 -19 R HD2 3.220 -19 R HD3 3.220 -20 I N 120.230 -20 I H 7.770 -20 I CA 65.520 -20 I HA 3.720 -20 I CB 38.120 -20 I HB 2.090 -20 I HG2 0.830 -20 I CG2 16.620 -20 I CG1 29.620 -20 I HG12 1.810 -20 I HG13 1.080 -20 I HD1 0.840 -20 I CD1 13.320 -21 V N 119.130 -21 V H 8.050 -21 V CA 67.620 -21 V HA 3.450 -21 V CB 31.320 -21 V HB 2.130 -21 V HG2 1.120 -21 V HG1 0.880 -21 V CG2 23.120 -21 V CG1 22.920 -22 R N 119.730 -22 R H 8.740 -22 R CA 60.720 -22 R HA 3.780 -22 R CB 30.720 -22 R HB2 2.000 -22 R HB3 1.780 -22 R CG 27.420 -22 R HG2 1.540 -22 R HG3 1.540 -22 R CD 44.120 -22 R HD2 3.270 -22 R HD3 3.070 -23 N N 119.230 -23 N H 8.570 -23 N CA 56.120 -23 N HA 4.550 -23 N CB 37.820 -23 N HB2 3.030 -23 N HB3 2.860 -24 L N 123.130 -24 L H 8.320 -24 L CA 58.220 -24 L HA 4.170 -24 L CB 41.920 -24 L HB2 1.970 -24 L HB3 1.330 -24 L HD2 0.890 -24 L HD1 0.790 -24 L CD2 22.620 -24 L CD1 26.720 -25 L N 118.430 -25 L H 8.410 -25 L CA 58.220 -25 L HA 3.850 -25 L CB 40.120 -25 L HB2 1.820 -25 L HB3 1.300 -25 L CG 26.320 -25 L HG 1.440 -25 L HD1 0.110 -25 L HD2 -0.140 -25 L CD1 26.320 -25 L CD2 22.220 -26 K N 120.730 -26 K H 7.990 -26 K CA 59.820 -26 K HA 3.790 -26 K CB 31.820 -26 K HB2 2.080 -26 K HB3 2.080 -26 K CG 24.420 -26 K HG2 1.610 -26 K HG3 1.610 -26 K CD 29.620 -26 K HD2 1.730 -26 K HD3 1.730 -26 K CE 42.320 -26 K HE2 3.020 -26 K HE3 3.020 -27 E N 122.030 -27 E H 7.940 -27 E CA 59.320 -27 E HA 4.020 -27 E CB 28.920 -27 E HB2 2.290 -27 E HB3 2.190 -27 E CG 36.320 -27 E HG2 2.470 -27 E HG3 2.280 -28 L N 117.630 -28 L H 7.510 -28 L CA 54.920 -28 L HA 4.270 -28 L HB2 2.130 -28 L HB3 1.830 -28 L CG 26.320 -28 L HG 2.030 -28 L HD1 0.870 -28 L HD2 0.860 -28 L CD1 24.820 -28 L CD2 21.820 -29 G N 106.330 -29 G H 7.750 -29 G CA 44.920 -29 G HA2 3.950 -29 G HA3 3.530 -30 F N 121.230 -30 F H 8.220 -30 F CA 57.520 -30 F HA 4.910 -30 F CB 38.620 -30 F HB2 3.150 -30 F HB3 2.470 -30 F HD1 7.400 -30 F CD1 131.520 -30 F CE1 129.520 -30 F HE1 7.310 -31 N N 118.630 -31 N H 8.370 -31 N CA 53.720 -31 N HA 4.710 -31 N CB 40.820 -31 N HB2 2.820 -31 N HB3 2.660 -32 N N 124.530 -32 N H 9.860 -32 N CA 52.320 -32 N HA 5.000 -32 N CB 36.620 -32 N HB2 3.280 -32 N HB3 2.880 -33 V N 122.330 -33 V H 7.530 -33 V CA 61.020 -33 V HA 5.000 -33 V CB 36.420 -33 V HB 1.840 -33 V HG1 0.790 -33 V CG1 22.620 -34 E N 126.930 -34 E H 9.060 -34 E CA 54.020 -34 E HA 4.940 -34 E CB 34.020 -34 E HB2 2.290 -34 E HB3 2.150 -34 E CG 35.920 -34 E HG2 2.570 -34 E HG3 2.460 -35 E N 121.230 -35 E H 8.980 -35 E CA 54.920 -35 E HA 5.480 -35 E CB 34.820 -35 E HB2 1.920 -35 E HB3 1.870 -35 E CG 37.120 -35 E HG2 2.140 -35 E HG3 2.050 -36 A N 120.430 -36 A H 8.890 -36 A CA 50.520 -36 A HA 4.820 -36 A HB 1.290 -36 A CB 22.620 -37 E N 117.330 -37 E H 9.470 -37 E CA 56.520 -37 E HA 4.670 -37 E CB 32.020 -37 E HB2 2.070 -37 E HB3 2.070 -37 E CG 35.220 -37 E HG2 2.250 -37 E HG3 2.180 -38 D N 111.230 -38 D H 7.550 -38 D CA 54.020 -38 D HA 5.420 -38 D HB2 3.620 -38 D HB3 3.230 -39 G N 101.930 -39 G H 8.000 -39 G CA 48.620 -39 G HA2 3.750 -39 G HA3 3.580 -40 V N 123.030 -40 V H 8.010 -40 V CA 66.420 -40 V HA 3.500 -40 V CB 31.520 -40 V HB 2.250 -40 V HG1 0.900 -40 V HG2 0.900 -40 V CG1 21.120 -40 V CG2 22.920 -41 D N 121.430 -41 D H 8.660 -41 D CA 56.520 -41 D HA 4.400 -41 D CB 42.620 -41 D HB2 2.990 -41 D HB3 2.610 -42 A N 117.030 -42 A H 8.290 -42 A CA 55.320 -42 A HA 3.620 -42 A HB 1.350 -42 A CB 19.720 -43 L N 118.630 -43 L H 8.170 -43 L CA 58.220 -43 L HA 3.760 -43 L CB 41.220 -43 L HB2 1.740 -43 L HB3 1.530 -43 L CG 26.720 -43 L HG 1.680 -43 L HD2 0.800 -43 L HD1 0.720 -43 L CD2 25.520 -43 L CD1 23.720 -44 N N 116.930 -44 N H 7.940 -44 N CA 56.220 -44 N HA 4.390 -44 N CB 38.220 -44 N HB2 3.060 -44 N HB3 2.870 -45 K N 120.530 -45 K H 7.940 -45 K CA 60.220 -45 K HA 4.110 -45 K CB 31.920 -45 K HB2 1.780 -45 K HB3 1.780 -45 K CG 27.020 -45 K HG2 1.710 -45 K HG3 1.490 -45 K CD 29.320 -45 K HD2 1.620 -45 K HD3 1.480 -45 K CE 42.620 -45 K HE2 3.200 -45 K HE3 3.110 -46 L N 119.030 -46 L H 8.750 -46 L CA 57.620 -46 L HA 3.850 -46 L CB 42.320 -46 L HB2 1.720 -46 L HB3 1.400 -46 L CG 31.120 -46 L HG 1.400 -46 L HD1 0.530 -46 L HD2 0.340 -46 L CD1 25.220 -46 L CD2 22.620 -47 Q N 116.830 -47 Q H 7.880 -47 Q CA 57.820 -47 Q HA 4.040 -47 Q CB 28.120 -47 Q CG 33.720 -48 A N 120.730 -48 A H 7.640 -48 A CA 53.520 -48 A HA 4.330 -48 A HB 1.670 -49 G N 104.330 -49 G H 7.610 -49 G CA 44.520 -49 G HA2 4.320 -49 G HA3 4.080 -50 G N 103.930 -50 G H 8.380 -50 G CA 45.320 -50 G HA2 3.940 -50 G HA3 3.670 -51 Y N 118.830 -51 Y H 8.110 -51 Y CA 60.920 -51 Y HA 4.040 -51 Y HB2 3.040 -51 Y HB3 2.510 -51 Y CD1 132.420 -51 Y HD1 6.780 -51 Y CE1 118.120 -51 Y HE1 6.660 -52 G N 107.130 -52 G H 9.520 -52 G CA 44.520 -52 G HA2 4.510 -52 G HA3 3.450 -53 F N 121.730 -53 F H 7.580 -53 F CA 58.220 -53 F HA 4.060 -53 F CB 43.420 -53 F HB2 2.100 -53 F HB3 1.980 -53 F HD1 6.910 -53 F CD1 132.220 -54 V N 127.330 -54 V H 8.250 -54 V CA 61.120 -54 V HA 5.080 -54 V CB 34.520 -54 V HB 2.100 -54 V HG2 0.820 -54 V HG1 0.740 -54 V CG2 22.620 -54 V CG1 20.720 -55 I N 128.930 -55 I H 9.360 -55 I CA 60.520 -55 I HA 5.070 -55 I CB 39.920 -55 I HB 1.880 -55 I HG2 0.930 -55 I CG2 17.020 -55 I CG1 28.120 -55 I HG12 1.970 -55 I HG13 1.210 -55 I HD1 0.770 -55 I CD1 14.020 -56 S N 119.230 -56 S H 9.070 -56 S CA 56.820 -56 S HA 5.370 -56 S CB 65.720 -56 S HB2 3.510 -56 S HB3 3.000 -57 D N 126.630 -57 D H 8.330 -57 D CA 52.620 -57 D HA 5.660 -57 D CB 44.120 -57 D HB2 3.760 -57 D HB3 3.110 -58 W N 121.130 -58 W H 8.100 -58 W CA 59.620 -58 W HA 4.450 -58 W CB 30.020 -58 W HB2 3.590 -58 W HB3 3.110 -58 W CD1 124.720 -58 W CE3 119.920 -58 W NE1 130.400 -58 W HD1 7.110 -58 W HE3 7.580 -58 W CZ3 121.820 -58 W CZ2 115.520 -58 W HE1 10.320 -58 W HZ3 7.280 -58 W CH2 124.620 -58 W HZ2 7.510 -58 W HH2 7.380 -59 N N 117.330 -59 N H 9.270 -59 N CA 55.020 -59 N HA 4.890 -59 N CB 37.420 -59 N HB2 3.120 -59 N HB3 3.070 -60 M H 7.530 -60 M CA 54.020 -60 M HA 4.690 -60 M CB 33.020 -60 M CG 29.320 -61 P CD 50.520 -61 P CA 62.420 -61 P HA 4.480 -61 P CB 32.620 -61 P HB2 2.330 -61 P HB3 1.940 -61 P CG 27.020 -61 P HD2 3.830 -61 P HD3 3.680 -62 N N 111.430 -62 N H 8.660 -62 N CA 58.920 -62 N HA 4.050 -62 N CB 37.820 -62 N HB2 3.300 -62 N HB3 2.580 -63 M N 123.430 -63 M H 9.430 -63 M CA 56.820 -63 M HA 4.270 -63 M CB 35.920 -63 M CG 31.120 -63 M HG2 2.520 -63 M HG3 2.390 -64 D N 127.430 -64 D H 8.720 -64 D CA 53.320 -64 D HA 4.570 -64 D HB2 3.820 -64 D HB3 2.870 -65 G N 103.430 -65 G H 9.750 -65 G CA 46.720 -65 G HA2 4.210 -65 G HA3 3.500 -66 L N 122.530 -66 L H 7.110 -66 L CA 56.820 -66 L HA 3.640 -66 L CB 40.020 -66 L HB2 1.640 -66 L HB3 0.190 -66 L CG 27.020 -66 L HG 1.300 -66 L HD2 0.910 -66 L HD1 0.560 -66 L CD2 24.820 -66 L CD1 22.620 -67 E N 120.430 -67 E H 8.350 -67 E CA 59.120 -67 E HA 3.850 -67 E CB 28.920 -67 E HB2 1.980 -67 E HB3 1.850 -67 E CG 35.920 -67 E HG2 2.300 -67 E HG3 2.300 -68 L N 123.530 -68 L H 8.400 -68 L CA 58.720 -68 L HA 4.010 -68 L CB 41.220 -68 L HB2 1.980 -68 L HB3 1.130 -68 L CG 27.420 -68 L HG 1.350 -68 L HD1 0.880 -68 L HD2 0.780 -68 L CD1 22.920 -68 L CD2 25.520 -69 L N 121.130 -69 L H 8.110 -69 L CA 58.520 -69 L HA 3.740 -69 L CB 41.220 -69 L HB2 2.100 -69 L HB3 1.520 -69 L CG 26.320 -69 L HG 1.360 -69 L HD2 0.820 -69 L HD1 0.630 -69 L CD2 27.420 -69 L CD1 22.220 -70 K N 116.230 -70 K H 8.450 -70 K CA 60.120 -70 K HA 3.800 -70 K CB 32.220 -70 K HB2 1.880 -70 K HB3 1.770 -70 K CG 24.420 -70 K HG2 1.440 -70 K HG3 1.440 -70 K CD 28.920 -70 K HD2 1.670 -70 K HD3 1.670 -70 K CE 41.520 -70 K HE2 2.950 -70 K HE3 2.950 -71 T N 117.730 -71 T H 8.080 -71 T CA 67.320 -71 T HA 3.780 -71 T CB 68.520 -71 T HB 4.350 -71 T HG2 1.180 -71 T CG2 21.820 -72 I N 123.730 -72 I H 8.470 -72 I CA 66.220 -72 I HA 3.360 -72 I CB 38.720 -72 I HB 1.870 -72 I HG2 0.750 -72 I CG2 17.420 -72 I CG1 29.320 -72 I HG12 1.680 -72 I HG13 1.140 -72 I HD1 0.560 -72 I CD1 14.720 -73 R N 113.730 -73 R H 8.160 -73 R CA 57.520 -73 R HA 4.040 -73 R CB 29.220 -73 R HB2 1.990 -73 R HB3 1.990 -74 A N 119.030 -74 A H 7.300 -74 A CA 51.920 -74 A HA 4.360 -74 A HB 1.400 -74 A CB 19.420 -75 D N 122.130 -75 D H 7.420 -75 D CA 54.220 -75 D HA 4.560 -75 D HB2 2.890 -75 D HB3 2.600 -76 G N 112.430 -76 G H 8.750 -76 G CA 47.420 -77 A N 122.130 -77 A H 8.560 -77 A CA 53.520 -77 A HA 4.490 -77 A HB 1.390 -77 A CB 20.320 -78 M N 116.330 -78 M H 8.560 -78 M CA 55.920 -78 M HA 4.590 -78 M CB 34.520 -78 M HB2 2.220 -78 M HB3 2.150 -78 M CG 31.920 -78 M HG2 2.610 -78 M HG3 2.390 -79 S N 112.930 -79 S H 7.460 -79 S CA 61.920 -79 S HA 4.430 -79 S CB 65.720 -79 S HB2 4.070 -79 S HB3 3.970 -80 A N 123.330 -80 A H 8.250 -80 A CA 51.120 -80 A HA 4.440 -80 A HB 1.340 -80 A CB 18.920 -81 L H 7.930 -81 L CA 53.720 -81 L HA 4.140 -81 L CB 43.020 -81 L HB2 1.530 -81 L HB3 1.280 -81 L CG 26.320 -81 L HG 1.540 -81 L HD2 0.700 -81 L HD1 0.700 -81 L CD1 25.520 -81 L CD2 24.820 -82 P CD 50.620 -82 P CA 62.720 -82 P HA 3.960 -82 P CB 31.620 -82 P HB2 1.350 -82 P HB3 0.330 -82 P CG 28.320 -82 P HG2 1.830 -82 P HG3 1.700 -82 P HD2 3.920 -82 P HD3 3.620 -83 V N 119.330 -83 V H 7.740 -83 V CA 60.420 -83 V HA 4.780 -83 V CB 35.220 -83 V HB 1.670 -83 V HG1 0.690 -83 V HG2 0.620 -83 V CG1 20.320 -83 V CG2 20.720 -84 L N 130.830 -84 L H 9.170 -84 L CA 52.620 -84 L HA 4.470 -84 L CB 45.620 -84 L HB2 2.090 -84 L HB3 1.140 -84 L CG 26.320 -84 L HG 1.260 -84 L HD2 0.530 -84 L HD1 0.570 -84 L CD2 25.520 -84 L CD1 22.920 -85 M N 126.230 -85 M H 7.960 -85 M CA 53.420 -85 M HA 5.540 -85 M CB 32.220 -85 M HB2 1.830 -85 M HB3 1.860 -85 M CG 32.220 -85 M HG2 2.410 -86 V N 122.730 -86 V H 8.770 -86 V CA 59.620 -86 V HA 5.130 -86 V CB 33.820 -86 V HB 1.780 -86 V HG1 0.580 -86 V HG2 0.580 -86 V CG1 22.620 -86 V CG2 21.120 -87 T N 115.430 -87 T H 8.180 -87 T CA 59.120 -87 T HA 5.290 -87 T CB 69.020 -87 T HB 4.390 -87 T HG2 1.070 -87 T CG2 18.520 -88 A N 128.730 -88 A H 8.440 -88 A CA 53.020 -88 A HA 4.570 -88 A HB 1.560 -88 A CB 19.420 -89 E N 120.530 -89 E H 8.700 -89 E CA 56.120 -89 E HA 4.210 -89 E CB 29.220 -89 E HB2 1.790 -89 E HB3 1.790 -89 E CG 35.620 -89 E HG2 1.890 -89 E HG3 1.890 -90 A N 129.730 -90 A H 8.480 -90 A CA 51.420 -90 A HA 4.480 -90 A HB 1.390 -90 A CB 20.120 -91 K N 120.230 -91 K H 7.720 -91 K CA 56.620 -91 K HA 4.300 -91 K CB 33.020 -91 K HB2 1.870 -91 K HB3 1.710 -91 K CG 25.220 -91 K HG2 1.440 -91 K HG3 1.440 -91 K CD 29.320 -91 K HD2 1.650 -91 K HD3 1.650 -91 K CE 41.920 -91 K HE2 2.940 -91 K HE3 2.940 -92 K N 126.330 -92 K H 8.940 -92 K CA 59.820 -92 K HA 3.800 -92 K CB 31.920 -92 K HB2 1.900 -92 K HB3 1.800 -93 E N 116.430 -93 E H 9.570 -93 E CA 60.020 -93 E HA 3.940 -93 E CB 28.620 -93 E HB2 1.920 -93 E HB3 1.920 -93 E CG 36.720 -93 E HG2 2.380 -93 E HG3 2.250 -94 N N 119.430 -94 N H 7.320 -94 N CA 55.820 -94 N HA 4.520 -94 N CB 37.720 -94 N HB2 2.590 -94 N HB3 2.360 -95 I N 121.830 -95 I H 7.280 -95 I CA 65.520 -95 I HA 2.970 -95 I CB 37.720 -95 I HB 1.580 -95 I HG2 0.510 -95 I CG2 16.620 -95 I CG1 27.820 -95 I HG12 1.050 -95 I HG13 0.020 -95 I HD1 0.520 -95 I CD1 12.920 -96 I N 119.530 -96 I H 7.880 -96 I CA 64.320 -96 I HA 3.750 -96 I CB 38.120 -96 I HB 1.760 -96 I HG2 0.890 -96 I CG2 17.020 -96 I CG1 28.920 -96 I HG12 1.580 -96 I HG13 1.140 -96 I HD1 0.790 -96 I CD1 12.920 -97 A N 122.530 -97 A H 7.820 -97 A CA 55.220 -97 A HA 4.200 -97 A HB 1.730 -97 A CB 17.720 -98 A N 119.930 -98 A H 8.620 -98 A CA 54.820 -98 A HA 3.880 -98 A HB 1.620 -98 A CB 17.420 -99 A N 122.130 -99 A H 8.110 -99 A CA 55.620 -99 A HA 4.170 -99 A HB 1.550 -99 A CB 18.820 -100 Q N 119.330 -100 Q H 8.770 -100 Q CA 58.620 -100 Q HA 4.030 -100 Q CB 28.120 -100 Q HB2 2.190 -100 Q HB3 2.110 -100 Q CG 34.120 -100 Q HG2 2.610 -100 Q HG3 2.430 -101 A N 118.730 -101 A H 7.610 -101 A CA 51.920 -101 A HA 4.350 -101 A HB 1.390 -102 G N 102.630 -102 G H 7.620 -102 G CA 45.720 -102 G HA2 4.230 -102 G HA3 3.850 -103 A N 125.330 -103 A H 8.730 -103 A CA 53.820 -103 A HA 3.970 -103 A HB 1.380 -103 A CB 18.120 -104 S N 118.830 -104 S H 9.310 -104 S CA 60.020 -104 S HA 4.390 -104 S HB2 3.960 -104 S HB3 3.210 -105 G N 102.730 -105 G H 7.640 -105 G CA 45.320 -105 G HA2 4.160 -105 G HA3 3.730 -106 Y N 124.630 -106 Y H 8.630 -106 Y CA 57.520 -106 Y HA 5.330 -106 Y CB 42.620 -106 Y HB2 2.980 -106 Y HB3 2.620 -106 Y CD1 133.420 -106 Y HD1 6.960 -106 Y CE1 118.520 -106 Y HE1 6.710 -107 V N 129.130 -107 V H 9.070 -107 V CA 60.920 -107 V HA 4.300 -107 V CB 35.120 -107 V HB 1.680 -107 V HG2 0.640 -107 V HG1 0.460 -107 V CG2 22.220 -107 V CG1 21.420 -108 V N 126.030 -108 V H 8.090 -108 V CA 60.520 -108 V HA 4.960 -108 V CB 32.920 -108 V HB 1.940 -108 V HG1 1.080 -108 V HG2 1.080 -108 V CG1 21.420 -108 V CG2 21.820 -109 K H 8.010 -109 K CA 54.920 -109 K HA 4.260 -109 K CB 32.820 -109 K HB2 2.040 -109 K HB3 1.870 -110 P CD 50.120 -110 P CA 62.420 -110 P HA 4.460 -110 P CB 34.520 -110 P HB2 2.260 -110 P HB3 1.960 -110 P CG 24.020 -110 P HG2 1.920 -110 P HG3 1.920 -110 P HD2 3.670 -110 P HD3 3.450 -111 F N 115.130 -111 F H 7.730 -111 F CA 54.020 -111 F HA 5.450 -111 F CB 41.520 -111 F HB2 3.200 -111 F HB3 2.960 -111 F HD1 7.000 -111 F CD1 130.520 -112 T N 109.430 -112 T H 8.020 -112 T CA 59.420 -112 T HA 4.570 -112 T CB 68.720 -112 T HB 4.830 -112 T HG2 1.310 -112 T CG2 21.820 -113 A N 123.830 -113 A H 9.150 -113 A CA 55.820 -113 A HA 4.000 -113 A HB 1.500 -113 A CB 17.720 -114 A N 118.730 -114 A H 8.280 -114 A CA 54.920 -114 A HA 4.230 -114 A HB 1.480 -114 A CB 18.220 -115 T N 117.030 -115 T H 7.900 -115 T CA 66.120 -115 T HA 4.070 -115 T CB 68.720 -115 T HB 4.400 -115 T HG2 1.300 -115 T CG2 22.220 -116 L N 122.030 -116 L H 8.060 -116 L CA 58.320 -116 L HA 3.740 -116 L CB 41.220 -116 L HB2 1.990 -116 L HB3 1.360 -116 L CG 26.320 -116 L HG 1.350 -116 L HD2 0.680 -116 L HD1 0.460 -116 L CD2 25.920 -116 L CD1 22.220 -117 E N 118.730 -117 E H 8.760 -117 E CA 59.420 -117 E HA 3.860 -117 E CB 29.820 -117 E HB2 2.220 -117 E HB3 2.220 -117 E CG 35.920 -117 E HG2 2.290 -117 E HG3 2.290 -118 E N 118.230 -118 E H 7.880 -118 E CA 59.520 -118 E HA 4.090 -118 E CB 29.520 -118 E HB2 2.220 -118 E HB3 2.220 -118 E CG 35.920 -118 E HG2 2.470 -118 E HG3 2.470 -119 K N 117.430 -119 K H 7.910 -119 K CA 57.720 -119 K HA 4.010 -119 K CB 31.420 -119 K HB2 1.910 -119 K HB3 1.530 -119 K CG 24.820 -119 K HG2 1.290 -119 K HG3 1.290 -119 K CD 27.820 -119 K HD2 1.500 -119 K HD3 1.500 -120 L N 118.730 -120 L H 8.490 -120 L CA 58.320 -120 L HA 3.450 -120 L CB 40.820 -120 L HB2 1.630 -120 L HB3 0.910 -120 L CG 26.320 -120 L HG 1.350 -120 L HD1 0.340 -120 L HD2 0.150 -120 L CD1 25.520 -120 L CD2 24.020 -121 N N 115.730 -121 N H 8.480 -121 N CA 56.220 -121 N HA 4.570 -121 N CB 37.720 -121 N HB2 3.020 -121 N HB3 2.850 -122 K N 119.730 -122 K H 7.940 -122 K CA 58.720 -122 K HA 4.190 -122 K CB 32.120 -122 K HB2 2.040 -122 K HB3 2.040 -122 K CD 28.920 -122 K HD2 1.780 -122 K HD3 1.780 -122 K CE 41.920 -122 K HE2 3.040 -122 K HE3 3.040 -123 I N 122.230 -123 I H 7.680 -123 I CA 65.720 -123 I HA 3.740 -123 I CB 37.720 -123 I HB 1.910 -123 I HG2 0.940 -123 I CG2 17.720 -123 I CG1 29.620 -123 I HD1 0.710 -123 I CD1 15.520 -124 F N 118.730 -124 F H 9.030 -124 F CA 58.920 -124 F HA 4.670 -124 F CB 37.320 -124 F HB2 3.470 -124 F HB3 3.320 -124 F HD1 7.520 -124 F CD1 130.520 -124 F CE1 130.920 -124 F HE1 7.260 -124 F CZ 128.620 -124 F HZ 6.660 -125 E N 117.930 -125 E H 8.340 -125 E CA 59.120 -125 E HA 4.230 -125 E CB 29.920 -125 E HB2 2.280 -125 E HB3 2.210 -125 E CG 36.320 -125 E HG2 2.490 -125 E HG3 2.490 -126 K N 120.530 -126 K H 7.880 -126 K CA 58.520 -126 K HA 4.200 -126 K CB 32.320 -126 K HB2 2.100 -126 K HB3 1.950 -126 K CD 28.520 -126 K HD2 1.760 -126 K HD3 1.760 -126 K CE 41.920 -126 K HE2 3.040 -126 K HE3 3.040 -127 L N 116.630 -127 L H 8.040 -127 L CA 54.920 -127 L HA 4.430 -127 L HB2 1.860 -127 L HB3 1.750 -127 L CG 27.020 -127 L HG 1.940 -127 L HD1 0.960 -127 L HD2 0.900 -127 L CD1 25.920 -127 L CD2 22.220 -128 G N 110.230 -128 G H 7.970 -128 G CA 46.720 -129 M H 8.300 -129 M HA 4.200 -129 M HB2 2.200 -129 M HB3 1.850 -129 M CG 32.620 -129 M HG2 2.600 -129 M HG3 2.460 - -S2 -10 0.884757489936 V -12 0.877118651212 D -18 0.926449409758 R -24 0.80118209025 L -31 0.57504273375 N -34 0.889516489004 E -49 0.744032014672 G -68 0.868726870662 L -91 0.495154691652 K -95 0.93151869171 I -97 0.882091500135 A -98 0.86797231795 A -107 0.863532702458 V -113 0.877931549823 A -117 0.897002612798 E - -pH -6.70 diff --git a/train_model/shifts/R122_bmr5182.tab b/train_model/shifts/R122_bmr5182.tab deleted file mode 100644 index 09d9e59..0000000 --- a/train_model/shifts/R122_bmr5182.tab +++ /dev/null @@ -1,1365 +0,0 @@ -DATA SEQUENCE GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGSAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGECGS - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 G H 7.710 -1 G C 169.840 -1 G CA 43.460 -1 G N 119.860 -2 A H 8.550 -2 A C 177.400 -2 A CA 52.640 -2 A CB 19.210 -2 A N 123.460 -3 N H 8.520 -3 N C 174.700 -3 N CA 53.430 -3 N CB 38.820 -3 N N 118.560 -4 K H 8.150 -4 K C 176.300 -4 K CA 56.250 -4 K CB 33.080 -4 K N 121.640 -5 T H 8.390 -5 T C 173.760 -5 T CA 63.310 -5 T CB 69.010 -5 T N 120.900 -6 V H 8.680 -6 V C 174.620 -6 V CA 62.560 -6 V CB 32.590 -6 V N 129.240 -7 V H 9.790 -7 V C 175.780 -7 V CA 63.690 -7 V CB 32.230 -7 V N 130.020 -8 V H 8.650 -8 V C 176.260 -8 V CA 59.640 -8 V CB 33.050 -8 V N 130.480 -9 T H 8.980 -9 T C 171.360 -9 T CA 60.040 -9 T CB 68.410 -9 T N 124.140 -10 T H 7.830 -10 T C 169.840 -10 T CA 61.320 -10 T CB 68.610 -10 T N 123.760 -11 I H 7.810 -11 I C 172.080 -11 I CA 58.950 -11 I CB 42.750 -11 I N 119.400 -12 L H 7.830 -12 L C 174.740 -12 L CA 55.180 -12 L CB 39.390 -12 L N 124.090 -13 E H 7.780 -13 E C 176.440 -13 E CA 54.940 -13 E CB 33.400 -13 E N 128.000 -14 S H 9.540 -14 S C 170.680 -14 S CA 58.840 -14 S CB 62.470 -14 S N 131.250 -15 P C 173.750 -15 P CA 63.830 -15 P CB 32.810 -16 Y H 8.250 -16 Y C 176.810 -16 Y CA 62.450 -16 Y CB 37.530 -16 Y N 124.090 -17 V H 7.940 -17 V C 173.960 -17 V CA 64.100 -17 V CB 34.080 -17 V N 117.480 -18 M H 9.330 -18 M C 175.070 -18 M CA 53.720 -18 M CB 35.880 -18 M N 125.370 -19 M H 8.750 -19 M C 177.650 -19 M CA 54.910 -19 M CB 30.910 -19 M N 119.480 -20 K H 8.520 -20 K C 177.580 -20 K CA 57.440 -20 K CB 33.780 -20 K N 125.810 -21 K H 8.860 -21 K C 177.400 -21 K CA 58.600 -21 K CB 31.670 -21 K N 123.300 -22 N H 8.730 -22 N C 176.060 -22 N CA 53.370 -22 N CB 36.810 -22 N N 116.260 -23 H H 7.630 -23 H C 175.430 -23 H CA 58.760 -23 H CB 28.630 -23 H N 114.690 -24 E H 8.690 -24 E C 177.110 -24 E CA 59.030 -24 E CB 28.490 -24 E N 120.340 -25 M H 7.850 -25 M C 175.370 -25 M CA 55.010 -25 M CB 32.100 -25 M N 115.900 -26 L H 7.450 -26 L C 174.900 -26 L CA 53.580 -26 L CB 43.850 -26 L N 121.380 -27 E H 8.330 -27 E C 176.950 -27 E CA 54.500 -27 E CB 32.890 -27 E N 117.620 -28 G H 8.820 -28 G C 177.160 -28 G CA 46.500 -28 G N 108.930 -29 N H 9.490 -29 N C 176.190 -29 N CA 55.520 -29 N CB 37.280 -29 N N 124.740 -30 E H 7.830 -30 E C 176.080 -30 E CA 57.550 -30 E CB 29.330 -30 E N 115.730 -31 R H 6.870 -31 R C 174.250 -31 R CA 58.700 -31 R CB 31.010 -31 R N 114.010 -32 Y H 6.860 -32 Y C 173.860 -32 Y CA 55.880 -32 Y CB 42.650 -32 Y N 113.500 -33 E H 9.190 -33 E C 172.830 -33 E CA 53.940 -33 E CB 32.960 -33 E N 115.530 -34 G H 8.260 -34 G C 174.210 -34 G CA 42.450 -34 G N 108.520 -35 Y H 7.340 -35 Y C 178.160 -35 Y CA 62.990 -35 Y CB 39.870 -35 Y N 118.670 -36 C H 10.200 -36 C C 175.380 -36 C CA 64.240 -36 C CB 27.430 -36 C N 113.700 -37 V H 6.660 -37 V C 178.560 -37 V CA 66.590 -37 V CB 30.780 -37 V N 123.390 -38 D H 8.080 -38 D C 179.080 -38 D CA 57.410 -38 D CB 41.010 -38 D N 122.440 -39 L H 8.300 -39 L C 177.720 -39 L CA 57.900 -39 L CB 41.750 -39 L N 119.940 -40 A H 7.980 -40 A C 177.750 -40 A CA 55.630 -40 A CB 17.310 -40 A N 119.870 -41 A H 7.240 -41 A C 181.320 -41 A CA 55.450 -41 A CB 17.840 -41 A N 117.900 -42 E H 7.660 -42 E C 180.040 -42 E CA 58.680 -42 E CB 29.550 -42 E N 117.500 -43 I H 8.610 -43 I C 177.520 -43 I CA 64.580 -43 I CB 36.560 -43 I N 121.220 -44 A H 8.210 -44 A C 180.000 -44 A CA 55.650 -44 A CB 20.060 -44 A N 122.680 -45 K H 7.550 -45 K C 179.060 -45 K CA 59.010 -45 K CB 31.980 -45 K N 117.350 -46 H H 7.630 -46 H C 177.080 -46 H CA 59.710 -46 H CB 30.150 -46 H N 116.480 -47 C H 8.080 -47 C C 175.110 -47 C CA 60.770 -47 C CB 29.710 -47 C N 113.940 -48 G H 7.900 -48 G C 173.880 -48 G CA 46.800 -48 G N 109.010 -49 F H 7.110 -49 F C 174.680 -49 F CA 54.570 -49 F CB 40.960 -49 F N 113.750 -50 K H 8.810 -50 K C 176.360 -50 K CA 55.300 -50 K CB 33.550 -50 K N 121.120 -51 Y H 8.410 -51 Y C 173.830 -51 Y CA 55.910 -51 Y CB 42.290 -51 Y N 116.820 -52 K H 8.810 -52 K C 175.440 -52 K CA 54.560 -52 K CB 35.460 -52 K N 122.080 -53 L H 8.760 -53 L C 176.110 -53 L CA 55.400 -53 L CB 42.150 -53 L N 125.100 -54 T H 8.680 -54 T C 170.990 -54 T CA 60.230 -54 T CB 71.250 -54 T N 119.270 -55 I H 8.100 -55 I C 176.640 -55 I CA 57.600 -55 I CB 34.750 -55 I N 122.630 -56 V H 8.780 -56 V C 177.390 -56 V CA 61.370 -56 V CB 30.650 -56 V N 130.460 -57 G H 8.920 -57 G C 175.390 -57 G CA 48.380 -57 G N 118.380 -58 D H 7.850 -58 D C 178.190 -58 D CA 52.670 -58 D CB 40.690 -58 D N 116.520 -59 G H 7.390 -59 G C 173.720 -59 G CA 46.550 -59 G N 105.500 -60 K H 7.820 -60 K C 175.420 -60 K CA 55.250 -60 K CB 35.160 -60 K N 119.590 -61 Y H 8.380 -61 Y C 177.770 -61 Y CA 62.370 -61 Y CB 38.750 -61 Y N 119.040 -62 G H 7.890 -62 G C 172.750 -62 G CA 47.080 -62 G N 102.280 -63 A H 9.050 -63 A C 174.050 -63 A CA 51.480 -63 A CB 22.430 -63 A N 133.130 -64 R H 7.670 -64 R C 175.830 -64 R CA 54.180 -64 R CB 29.950 -64 R N 122.150 -65 D H 7.800 -65 D C 175.820 -65 D CA 55.190 -65 D CB 43.030 -65 D N 129.710 -66 A H 8.680 -66 A C 178.100 -66 A CA 54.980 -66 A CB 18.840 -66 A N 129.030 -67 D H 8.390 -67 D C 177.760 -67 D CA 56.420 -67 D CB 41.720 -67 D N 115.520 -68 T C 175.770 -68 T CB 70.290 -68 T CA 62.490 -69 K H 7.800 -69 K C 174.720 -69 K CA 57.700 -69 K CB 28.780 -69 K N 114.160 -70 I H 7.300 -70 I C 177.930 -70 I CA 60.330 -70 I CB 38.610 -70 I N 119.320 -71 W H 8.610 -71 W C 175.410 -71 W CA 58.220 -71 W CB 30.510 -71 W N 129.200 -72 N H 8.170 -72 N C 176.420 -72 N CA 50.360 -72 N CB 39.680 -72 N N 120.370 -73 G H 10.020 -73 G C 176.580 -73 G CA 46.600 -73 G N 106.550 -74 M H 7.650 -74 M C 177.920 -74 M CA 59.480 -74 M CB 34.630 -74 M N 123.600 -75 V H 7.430 -75 V C 177.180 -75 V CA 67.440 -75 V CB 31.330 -75 V N 114.260 -76 G H 7.750 -76 G C 174.260 -76 G CA 47.350 -76 G N 106.170 -77 E H 7.590 -77 E C 178.680 -77 E CA 60.670 -77 E CB 28.550 -77 E N 118.660 -78 L H 7.230 -78 L C 179.130 -78 L CA 57.000 -78 L CB 42.160 -78 L N 116.480 -79 V H 8.090 -79 V C 178.380 -79 V CA 65.860 -79 V CB 31.790 -79 V N 119.400 -80 Y H 8.140 -80 Y C 177.020 -80 Y CA 56.820 -80 Y CB 36.340 -80 Y N 114.640 -81 G H 7.180 -81 G C 175.080 -81 G CA 47.400 -81 G N 106.480 -82 K H 8.570 -82 K C 175.660 -82 K CA 56.360 -82 K CB 32.590 -82 K N 118.330 -83 A H 7.400 -83 A C 174.430 -83 A CA 50.830 -83 A CB 22.030 -83 A N 119.180 -84 D H 8.650 -84 D C 175.030 -84 D CA 56.350 -84 D CB 43.980 -84 D N 117.650 -85 I H 7.560 -85 I C 172.230 -85 I CA 59.540 -85 I CB 40.440 -85 I N 114.100 -86 A H 9.340 -86 A C 177.560 -86 A CA 50.570 -86 A CB 21.550 -86 A N 128.470 -87 I H 7.310 -87 I C 172.180 -87 I CA 62.040 -87 I CB 36.930 -87 I N 122.910 -88 A H 9.180 -88 A C 174.210 -88 A CA 51.220 -88 A CB 21.690 -88 A N 130.770 -89 P C 171.430 -89 P CA 60.450 -89 P CB 25.920 -90 L H 7.760 -90 L C 174.620 -90 L CA 53.230 -90 L CB 44.360 -90 L N 125.890 -91 T H 9.180 -91 T C 173.530 -91 T CA 63.780 -91 T CB 68.610 -91 T N 124.310 -92 I H 8.110 -92 I C 175.650 -92 I CA 62.630 -92 I CB 36.930 -92 I N 127.610 -93 T H 6.310 -93 T C 173.840 -93 T CA 58.200 -93 T CB 71.830 -93 T N 116.870 -94 L H 8.500 -94 L C 180.050 -94 L CA 55.430 -94 L CB 41.340 -94 L N 124.130 -95 V H 7.960 -95 V C 179.080 -95 V CA 65.550 -95 V CB 31.360 -95 V N 116.260 -96 R H 7.400 -96 R C 177.930 -96 R CA 59.260 -96 R CB 31.110 -96 R N 118.230 -97 E H 8.270 -97 E C 176.680 -97 E CA 57.960 -97 E CB 29.140 -97 E N 119.090 -98 E H 7.170 -98 E C 178.210 -98 E CA 59.080 -98 E CB 30.380 -98 E N 115.490 -99 V H 7.560 -99 V C 174.460 -99 V CA 61.550 -99 V CB 33.940 -99 V N 106.490 -100 I H 7.970 -100 I C 172.460 -100 I CA 60.250 -100 I CB 41.030 -100 I N 117.720 -101 D H 8.360 -101 D C 175.330 -101 D CA 52.900 -101 D CB 42.730 -101 D N 117.710 -102 F H 8.640 -102 F C 176.750 -102 F CA 56.830 -102 F CB 43.620 -102 F N 116.320 -103 S H 8.720 -103 S C 175.010 -103 S CA 58.480 -103 S CB 67.020 -103 S N 115.440 -104 K H 8.460 -104 K CA 55.000 -104 K CB 30.780 -104 K N 118.650 -105 P C 177.780 -105 P CA 62.680 -105 P CB 31.850 -106 F H 8.300 -106 F C 173.780 -106 F CA 55.390 -106 F CB 39.790 -106 F N 115.060 -107 M H 6.780 -107 M C 173.000 -107 M CA 56.400 -107 M CB 36.410 -107 M N 119.530 -108 S H 8.090 -108 S C 172.580 -108 S CA 57.550 -108 S CB 64.560 -108 S N 119.280 -109 L H 8.080 -109 L C 174.180 -109 L CA 55.170 -109 L CB 41.240 -109 L N 119.070 -110 G H 7.890 -110 G C 172.780 -110 G CA 45.310 -110 G N 104.660 -111 I H 9.250 -111 I C 173.230 -111 I CA 64.740 -111 I CB 37.630 -111 I N 124.060 -112 S H 8.880 -112 S C 170.730 -112 S CA 57.010 -112 S CB 68.600 -112 S N 121.680 -113 I H 8.310 -113 I C 175.130 -113 I CA 61.230 -113 I CB 39.430 -113 I N 117.980 -114 M H 9.450 -114 M C 174.580 -114 M CA 54.580 -114 M CB 37.150 -114 M N 130.220 -115 I H 8.400 -115 I C 175.830 -115 I CA 58.460 -115 I CB 41.790 -115 I N 116.610 -116 K H 8.690 -116 K C 177.820 -116 K CA 55.550 -116 K CB 32.810 -116 K N 122.380 -117 K H 8.650 -117 K C 176.840 -117 K CA 60.220 -117 K CB 32.050 -117 K N 130.130 -118 G H 8.720 -118 G C 174.710 -118 G CA 44.760 -118 G N 112.710 -123 S C 173.920 -123 S CA 56.810 -123 S CB 66.460 -124 A H 9.250 -124 A C 178.350 -124 A CA 55.290 -124 A CB 17.360 -124 A N 123.210 -125 E H 8.560 -125 E C 179.760 -125 E CA 60.160 -125 E CB 28.380 -125 E N 117.720 -126 D H 7.910 -126 D C 179.300 -126 D CA 57.400 -126 D CB 40.970 -126 D N 119.410 -127 L C 178.800 -127 L CA 57.580 -127 L CB 40.340 -128 S H 7.980 -128 S C 174.760 -128 S CA 61.170 -128 S CB 63.910 -128 S N 111.470 -129 K H 7.030 -129 K C 174.650 -129 K CA 56.670 -129 K CB 33.130 -129 K N 120.000 -130 Q H 7.670 -130 Q C 174.060 -130 Q CA 53.640 -130 Q CB 30.930 -130 Q N 116.060 -131 T H 8.540 -131 T C 174.180 -131 T CA 61.190 -131 T CB 70.520 -131 T N 106.380 -132 E H 7.360 -132 E C 176.480 -132 E CA 59.250 -132 E CB 30.470 -132 E N 124.730 -133 I H 9.720 -133 I C 176.020 -133 I CA 61.000 -133 I CB 37.810 -133 I N 121.980 -134 A H 7.890 -134 A C 175.190 -134 A CA 51.610 -134 A CB 21.010 -134 A N 129.990 -135 Y H 6.350 -135 Y C 172.800 -135 Y CA 54.630 -135 Y CB 38.990 -135 Y N 111.520 -136 G H 6.670 -136 G C 171.010 -136 G CA 44.940 -136 G N 100.570 -137 T H 6.340 -137 T CA 60.670 -137 T CB 72.330 -137 T N 104.550 -138 L C 180.070 -138 L CA 56.030 -138 L CB 42.030 -139 D H 9.480 -139 D C 177.130 -139 D CA 55.550 -139 D CB 41.780 -139 D N 127.800 -140 S H 7.790 -140 S C 172.280 -140 S CA 59.250 -140 S CB 61.260 -140 S N 111.140 -141 G H 6.880 -141 G C 174.940 -141 G CA 44.370 -141 G N 104.100 -142 S H 9.380 -142 S C 178.460 -142 S CA 61.220 -142 S CB 63.670 -142 S N 116.260 -143 T H 9.040 -143 T C 175.990 -143 T CA 68.160 -143 T CB 65.950 -143 T N 128.890 -144 K H 9.610 -144 K C 178.320 -144 K CA 61.340 -144 K CB 32.330 -144 K N 124.390 -145 E H 7.010 -145 E C 177.800 -145 E CA 58.280 -145 E CB 29.780 -145 E N 113.860 -146 F H 7.950 -146 F C 177.800 -146 F CA 61.020 -146 F CB 38.330 -146 F N 120.040 -147 F H 7.310 -147 F C 175.620 -147 F CA 63.480 -147 F CB 39.970 -147 F N 116.230 -148 R H 7.420 -148 R C 176.910 -148 R CA 58.040 -148 R CB 29.610 -148 R N 118.860 -149 R H 7.040 -149 R C 176.980 -149 R CA 55.250 -149 R CB 30.330 -149 R N 111.560 -150 S H 6.860 -150 S C 176.330 -150 S CA 60.620 -150 S CB 63.270 -150 S N 114.420 -151 K H 8.750 -151 K C 176.830 -151 K CA 55.180 -151 K CB 31.770 -151 K N 124.880 -152 I H 8.050 -152 I C 177.390 -152 I CA 60.760 -152 I CB 37.110 -152 I N 124.570 -153 A H 8.630 -153 A C 180.210 -153 A CA 56.760 -153 A CB 17.990 -153 A N 131.790 -154 V H 8.020 -154 V C 176.460 -154 V CA 66.210 -154 V CB 31.210 -154 V N 116.340 -155 F H 6.250 -155 F C 178.020 -155 F CA 57.780 -155 F CB 35.660 -155 F N 119.800 -156 D H 8.760 -156 D C 179.320 -156 D CA 57.130 -156 D CB 41.210 -156 D N 122.090 -157 K H 8.410 -157 K C 180.080 -157 K CA 60.040 -157 K CB 31.910 -157 K N 122.370 -158 M H 8.060 -158 M C 178.330 -158 M CA 58.930 -158 M CB 34.120 -158 M N 118.920 -159 W H 9.250 -159 W C 176.450 -159 W CA 59.880 -159 W CB 30.530 -159 W N 121.930 -160 T H 8.620 -160 T C 176.520 -160 T CA 67.160 -160 T CB 68.620 -160 T N 113.750 -161 Y H 7.620 -161 Y C 177.240 -161 Y CA 61.050 -161 Y CB 37.360 -161 Y N 121.220 -162 M H 8.540 -162 M C 177.650 -162 M CA 59.900 -162 M CB 34.060 -162 M N 119.900 -163 R H 8.290 -163 R C 176.890 -163 R CA 58.100 -163 R CB 28.230 -163 R N 113.970 -164 S H 6.680 -164 S C 173.790 -164 S CA 57.980 -164 S CB 64.770 -164 S N 111.400 -165 A H 6.780 -165 A C 176.650 -165 A CA 53.720 -165 A CB 18.610 -165 A N 126.400 -166 E H 8.060 -166 E C 174.780 -166 E CA 53.410 -166 E CB 32.410 -166 E N 121.920 -169 V C 174.900 -169 V CA 62.010 -169 V CB 31.640 -170 F H 7.820 -170 F C 176.000 -170 F CA 57.870 -170 F CB 39.910 -170 F N 121.510 -171 V H 7.970 -171 V C 175.860 -171 V CA 59.340 -171 V CB 34.800 -171 V N 112.070 -172 R H 8.770 -172 R C 177.830 -172 R CA 58.340 -172 R CB 31.460 -172 R N 118.830 -173 T H 7.180 -173 T C 174.100 -173 T CA 59.410 -173 T CB 73.560 -173 T N 106.190 -174 T H 9.220 -174 T C 176.790 -174 T CA 66.010 -174 T CB 68.100 -174 T N 121.730 -175 A H 8.620 -175 A C 180.640 -175 A CA 55.350 -175 A CB 17.810 -175 A N 121.140 -176 E H 7.930 -176 E C 179.480 -176 E CA 59.250 -176 E CB 30.000 -176 E N 120.040 -177 G H 7.740 -177 G C 174.390 -177 G CA 47.530 -177 G N 109.920 -178 V H 8.210 -178 V C 178.210 -178 V CA 66.090 -178 V CB 31.710 -178 V N 120.970 -179 A H 8.080 -179 A C 179.780 -179 A CA 55.120 -179 A CB 17.640 -179 A N 120.910 -180 R H 7.780 -180 R C 180.110 -180 R CA 59.870 -180 R CB 29.530 -180 R N 119.410 -181 V H 8.150 -181 V C 179.480 -181 V CA 66.690 -181 V CB 31.870 -181 V N 122.450 -182 R H 8.130 -182 R C 179.590 -182 R CA 60.890 -182 R CB 30.040 -182 R N 117.570 -183 K H 8.580 -183 K C 178.020 -183 K CA 57.790 -183 K CB 32.530 -183 K N 118.350 -184 S H 7.480 -184 S C 176.240 -184 S CA 59.930 -184 S CB 63.930 -184 S N 112.120 -185 K H 8.530 -185 K C 175.560 -185 K CA 57.950 -185 K CB 29.610 -185 K N 119.020 -186 G H 8.130 -186 G C 174.990 -186 G CA 45.660 -186 G N 104.350 -187 K H 7.320 -187 K C 175.060 -187 K CA 55.760 -187 K CB 30.810 -187 K N 115.350 -188 Y H 7.630 -188 Y C 173.160 -188 Y CA 57.700 -188 Y CB 42.020 -188 Y N 121.750 -189 A H 8.710 -189 A C 172.580 -189 A CA 50.400 -189 A CB 21.330 -189 A N 133.450 -190 Y H 8.270 -190 Y C 173.280 -190 Y CA 54.870 -190 Y CB 43.230 -190 Y N 119.630 -191 L H 8.050 -191 L C 173.750 -191 L CA 53.490 -191 L CB 40.690 -191 L N 129.160 -192 L H 8.400 -192 L C 175.890 -192 L CA 54.270 -192 L CB 41.520 -192 L N 121.200 -193 E H 9.910 -193 E C 179.170 -193 E CA 57.570 -193 E CB 29.020 -193 E N 124.140 -194 S H 9.770 -194 S C 174.850 -194 S CA 62.560 -194 S CB 61.610 -194 S N 120.030 -195 T H 7.320 -195 T C 177.810 -195 T CA 62.760 -195 T CB 67.420 -195 T N 111.280 -196 M H 7.250 -196 M C 177.300 -196 M CA 60.460 -196 M CB 32.700 -196 M N 121.820 -197 N H 8.170 -197 N C 176.920 -197 N CA 56.250 -197 N CB 39.800 -197 N N 118.230 -198 E H 8.960 -198 E C 178.530 -198 E CA 59.080 -198 E CB 29.680 -198 E N 115.610 -199 Y H 7.250 -199 Y C 176.980 -199 Y CA 61.790 -199 Y CB 37.990 -199 Y N 117.340 -200 I H 7.710 -200 I C 179.100 -200 I CA 63.010 -200 I CB 37.340 -200 I N 118.830 -201 E H 8.240 -201 E C 176.210 -201 E CA 58.590 -201 E CB 29.530 -201 E N 118.920 -202 Q H 6.900 -202 Q C 174.590 -202 Q CA 54.900 -202 Q CB 28.630 -202 Q N 111.820 -203 R H 7.450 -203 R C 176.430 -203 R CA 53.570 -203 R CB 32.510 -203 R N 119.760 -204 K H 9.070 -204 K C 176.320 -204 K CA 56.400 -204 K CB 31.120 -204 K N 122.860 -206 C C 175.730 -206 C CA 56.380 -207 D H 8.650 -207 D C 176.280 -207 D CA 53.460 -207 D CB 41.240 -207 D N 116.660 -208 T H 7.770 -208 T C 173.180 -208 T CA 60.170 -208 T CB 72.530 -208 T N 110.790 -209 M H 8.910 -209 M C 173.110 -209 M CA 54.910 -209 M CB 36.840 -209 M N 115.850 -210 K H 8.150 -210 K C 176.600 -210 K CA 54.810 -210 K CB 33.180 -210 K N 124.070 -211 V H 7.910 -211 V C 175.690 -211 V CA 59.990 -211 V CB 34.340 -211 V N 121.980 -212 G H 8.550 -212 G C 174.030 -212 G CA 45.260 -212 G N 112.770 -213 G H 8.060 -213 G C 174.060 -213 G CA 44.080 -213 G N 106.740 -214 N H 8.520 -214 N C 177.670 -214 N CA 52.190 -214 N CB 37.860 -214 N N 119.930 -215 L H 9.280 -215 L C 175.030 -215 L CA 56.380 -215 L CB 41.120 -215 L N 121.180 -216 D H 7.380 -216 D C 174.110 -216 D CA 52.420 -216 D CB 40.710 -216 D N 116.210 -217 S H 7.680 -217 S C 173.000 -217 S CA 57.690 -217 S CB 63.820 -217 S N 110.780 -218 K H 8.950 -218 K C 173.550 -218 K CA 55.300 -218 K CB 33.510 -218 K N 125.490 -219 G H 7.760 -219 G C 171.900 -219 G CA 44.750 -219 G N 105.890 -220 Y H 7.090 -220 Y C 171.900 -220 Y CA 53.050 -220 Y CB 40.090 -220 Y N 116.840 -221 G H 8.140 -221 G C 172.630 -221 G CA 44.110 -221 G N 104.250 -222 I H 8.760 -222 I C 172.580 -222 I CA 61.050 -222 I CB 36.570 -222 I N 120.340 -223 A H 7.910 -223 A C 175.190 -223 A CA 50.130 -223 A CB 23.990 -223 A N 130.220 -224 T H 8.660 -224 T C 170.680 -224 T CA 57.920 -224 T CB 69.270 -224 T N 111.310 -225 P C 176.780 -225 P CA 62.460 -225 P CB 31.360 -226 K H 8.610 -226 K C 178.890 -226 K CA 57.240 -226 K CB 30.850 -226 K N 122.120 -227 G H 9.110 -227 G C 174.640 -227 G CA 45.310 -227 G N 113.530 -228 S H 7.650 -228 S C 178.090 -228 S CA 58.140 -228 S CB 63.820 -228 S N 113.820 -229 S H 9.300 -229 S C 175.740 -229 S CA 60.810 -229 S CB 62.730 -229 S N 126.160 -230 L H 8.270 -230 L C 177.860 -230 L CA 56.200 -230 L CB 42.730 -230 L N 122.210 -231 G H 7.310 -231 G C 176.140 -231 G CA 48.290 -231 G N 103.340 -232 N H 8.340 -232 N C 177.080 -232 N CA 57.010 -232 N CB 38.510 -232 N N 120.700 -233 A H 7.900 -233 A C 180.780 -233 A CA 55.290 -233 A CB 18.120 -233 A N 121.930 -234 V H 8.350 -234 V C 177.240 -234 V CA 66.070 -234 V CB 31.260 -234 V N 116.470 -235 N H 7.900 -235 N C 177.440 -235 N CA 57.300 -235 N CB 38.780 -235 N N 119.300 -236 L H 7.770 -236 L C 179.560 -236 L CA 58.020 -236 L CB 40.890 -236 L N 117.680 -237 A H 7.790 -237 A C 178.700 -237 A CA 55.240 -237 A CB 18.720 -237 A N 120.730 -238 V H 8.220 -238 V C 177.650 -238 V CA 68.160 -238 V CB 31.350 -238 V N 118.410 -239 L H 7.870 -239 L C 180.110 -239 L CA 58.500 -239 L CB 41.160 -239 L N 119.000 -240 K H 7.930 -240 K C 178.850 -240 K CA 58.550 -240 K CB 30.960 -240 K N 120.490 -241 L H 8.480 -241 L C 180.090 -241 L CA 57.960 -241 L CB 40.830 -241 L N 119.090 -242 N H 8.430 -242 N C 179.430 -242 N CA 56.450 -242 N CB 39.210 -242 N N 117.620 -243 E H 8.330 -243 E C 178.350 -243 E CA 59.490 -243 E CB 29.400 -243 E N 122.040 -244 Q H 8.030 -244 Q C 176.630 -244 Q CA 56.440 -244 Q CB 29.550 -244 Q N 114.520 -245 G H 7.860 -245 G C 175.940 -245 G CA 45.780 -245 G N 107.310 -246 L H 7.810 -246 L C 178.920 -246 L CA 57.560 -246 L CB 41.830 -246 L N 120.770 -247 L H 7.300 -247 L C 180.460 -247 L CA 58.410 -247 L CB 38.560 -247 L N 116.370 -248 D H 7.790 -248 D C 178.300 -248 D CA 57.680 -248 D CB 40.660 -248 D N 120.980 -249 K H 7.560 -249 K C 180.160 -249 K CA 60.100 -249 K CB 32.260 -249 K N 120.100 -250 L H 8.500 -250 L C 179.550 -250 L CA 57.950 -250 L CB 42.840 -250 L N 119.720 -251 K H 8.160 -251 K C 178.680 -251 K CA 59.870 -251 K CB 31.320 -251 K N 121.610 -252 N H 8.170 -252 N C 176.900 -252 N CA 56.890 -252 N CB 38.190 -252 N N 117.760 -253 K H 8.000 -253 K C 177.930 -253 K CA 59.320 -253 K CB 33.080 -253 K N 118.910 -254 W H 7.690 -254 W C 175.580 -254 W CA 59.000 -254 W CB 30.680 -254 W N 115.290 -255 W H 8.900 -255 W C 177.060 -255 W CA 61.160 -255 W CB 30.410 -255 W N 120.220 -256 Y H 7.190 -256 Y C 176.730 -256 Y CA 59.260 -256 Y CB 38.710 -256 Y N 118.390 -257 D H 8.500 -257 D C 176.280 -257 D CA 55.450 -257 D CB 40.720 -257 D N 123.140 -258 K H 8.000 -258 K C 176.700 -258 K CA 55.720 -258 K CB 31.980 -258 K N 119.900 -259 G H 8.170 -259 G C 175.580 -259 G CA 46.490 -259 G N 108.540 -260 E H 8.460 -260 E C 177.080 -260 E CA 57.220 -260 E CB 31.480 -260 E N 119.510 -261 C H 8.360 -261 C C 175.790 -261 C CA 53.680 -261 C CB 39.520 -261 C N 116.840 -262 G H 8.260 -262 G C 173.280 -262 G CA 45.610 -262 G N 110.730 -263 S H 7.890 -263 S C 178.700 -263 S CA 59.950 -263 S CB 64.850 -263 S N 121.180 - -S2 -1 0.199295011491 G -2 0.255059378832 A -3 0.377879560918 N -4 0.566216663723 K -5 0.725422738972 T -6 0.791338638027 V -7 0.841540056503 V -8 0.873248618462 V -9 0.90653837651 T -10 0.917883605767 T -11 0.914690192457 I -12 0.899604278813 L -13 0.88815610095 E -14 0.887051950285 S -15 0.884566871254 P -16 0.886513480088 Y -17 0.875160901543 V -18 0.857349935365 M -19 0.82192515884 M -20 0.789548392276 K -21 0.792361959392 K -22 0.811963285776 N -23 0.843683578968 H -24 0.850721475527 E -25 0.850114628044 M -26 0.855585643554 L -27 0.859007529557 E -28 0.864050038187 G -29 0.863562148226 N -30 0.873332501515 E -31 0.896223331894 R -32 0.912621110446 Y -33 0.919190830789 E -34 0.918066783489 G -35 0.925281191141 Y -36 0.934805916613 C -37 0.933618201232 V -38 0.920450324832 D -39 0.901807453075 L -40 0.899506333657 A -41 0.905290686155 A -42 0.911390835207 E -43 0.907233038389 I -44 0.90696734468 A -45 0.906800166496 K -46 0.899414683589 H -47 0.879512597526 C -48 0.853497662069 G -49 0.851691152494 F -50 0.849380062119 K -51 0.858834393322 Y -52 0.854777095702 K -53 0.862672673228 L -54 0.872815833141 T -55 0.878206227028 I -56 0.873233728987 V -57 0.86562565861 G -58 0.847784791141 D -59 0.84221363803 G -60 0.840717096488 K -61 0.866136926609 Y -62 0.88254221406 G -63 0.899951907606 A -64 0.886994397122 R -65 0.887833626004 D -66 0.86532380242 A -67 0.868534825938 D -68 0.847829592345 T -69 0.843519139594 K -70 0.819964269775 I -71 0.82392529037 W -72 0.844414285875 N -73 0.8820161149 G -74 0.901004351677 M -75 0.905522563999 V -76 0.900492066626 G -77 0.904313107238 E -78 0.893807132488 L -79 0.885966804612 V -80 0.858590086784 Y -81 0.857477403036 G -82 0.858278833984 K -83 0.888038841353 A -84 0.895701173816 D -85 0.902873816018 I -86 0.88454824784 A -87 0.892442321407 I -88 0.900649695058 A -89 0.924710016256 P -90 0.908628355398 L -91 0.895228150817 T -92 0.871039062845 I -93 0.875762874071 T -94 0.874100668091 L -95 0.88199355552 V -96 0.88257899856 R -97 0.885782336942 E -98 0.895429863796 E -99 0.890131823444 V -100 0.88151471274 I -101 0.845414877451 D -102 0.820685028346 F -103 0.783430410218 S -104 0.788097276322 K -105 0.810909832009 P -106 0.857093513306 F -107 0.878397516924 M -108 0.858586213332 S -109 0.859906893488 L -110 0.868274700912 G -111 0.897418703198 I -112 0.89728740138 S -113 0.881787282164 I -114 0.870023854735 M -115 0.858507403316 I -116 0.835078071018 K -117 0.805436938814 K -118 0.74144963939 G -158 0.903766597895 M -212 0.435789239012 G -235 0.910838572226 N -239 0.908401569778 L -251 0.878530303214 K - -pH -5.00 diff --git a/train_model/shifts/R123_bmr4132.tab b/train_model/shifts/R123_bmr4132.tab deleted file mode 100644 index 58e0557..0000000 --- a/train_model/shifts/R123_bmr4132.tab +++ /dev/null @@ -1,977 +0,0 @@ -DATA SEQUENCE MSGIALSRLAQERKAWRKDHPFGFVAVPTKNPDGTMNLMNWECAIPGKKGTPWEGGLFKLRMLFKDDYPSSPKCKFEPLFHPNVYPSGTVCLSILEEDKDWRPAITIKQILLGIQELLNEPNIQDPAQAEAYTIYCQNRVEYEKRVRAQAKKFAPS - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 M H 8.570 -1 M HA 4.570 -1 M HB2 2.100 -1 M HG2 2.600 -1 M CA 55.640 -1 M N 121.730 -2 S H 8.540 -2 S HA 4.560 -2 S HB2 4.010 -2 S CA 59.140 -2 S CB 63.340 -2 S N 116.830 -3 G H 8.590 -3 G HA2 4.080 -3 G CA 46.540 -3 G N 110.830 -4 I H 8.020 -4 I HA 4.140 -4 I HB 2.140 -4 I HG12 1.000 -4 I CA 63.540 -4 I CB 37.940 -4 I N 120.830 -5 A H 8.100 -5 A HA 4.220 -5 A HB 1.740 -5 A CA 56.640 -5 A N 124.830 -6 L H 8.330 -6 L HA 4.050 -6 L HD1 0.940 -6 L CA 58.140 -6 L CB 41.440 -6 L N 115.330 -7 S H 8.060 -7 S HA 4.320 -7 S HB2 4.010 -7 S CA 61.540 -7 S N 115.530 -8 R H 8.140 -8 R HA 4.380 -8 R CA 57.840 -8 R N 123.530 -9 L H 9.090 -9 L HA 4.230 -9 L HD1 0.790 -9 L CA 58.740 -9 L N 121.830 -10 A H 8.330 -10 A HA 4.270 -10 A HB 1.660 -10 A CA 55.140 -10 A CB 18.240 -10 A N 122.030 -11 Q H 7.810 -11 Q HA 4.240 -11 Q HB2 2.460 -11 Q CA 59.340 -11 Q CB 28.340 -11 Q N 120.130 -12 E H 9.110 -12 E HA 4.200 -12 E HB2 1.770 -12 E CA 59.640 -12 E CB 29.440 -12 E N 121.730 -13 R H 8.720 -13 R HA 4.330 -13 R HB2 2.420 -13 R HG2 2.100 -13 R HD2 3.290 -13 R CA 60.140 -14 K H 7.950 -14 K HA 4.130 -14 K HB2 2.070 -14 K HG2 1.510 -14 K HD2 1.710 -14 K HD3 1.770 -14 K HE2 3.030 -14 K CA 60.340 -14 K CB 32.540 -14 K N 119.930 -15 A H 8.510 -15 A HA 4.250 -15 A HB 1.740 -15 A CA 55.040 -15 A N 121.730 -16 W H 8.760 -16 W HA 4.280 -16 W HB2 3.040 -16 W HB3 3.290 -16 W CA 60.440 -16 W CB 29.040 -16 W N 119.530 -17 R H 8.170 -17 R HA 4.110 -17 R HB2 2.090 -17 R HG3 1.850 -17 R HD2 3.360 -17 R CA 59.140 -17 R N 116.830 -18 K H 7.420 -18 K HA 4.180 -18 K HB2 1.950 -18 K HB3 1.570 -18 K HG2 1.420 -18 K HE2 3.010 -18 K CA 58.040 -18 K CB 33.240 -18 K N 117.330 -19 D H 7.770 -19 D HA 4.530 -19 D HB2 2.560 -19 D CA 54.140 -19 D CB 42.440 -19 D N 117.730 -20 H H 7.630 -20 H HA 4.290 -20 H HB2 2.990 -20 H CA 52.840 -20 H CB 25.640 -21 P HA 4.390 -21 P HB2 2.210 -21 P CA 61.840 -21 P CB 30.840 -22 F H 8.740 -22 F HA 4.390 -22 F HB2 3.720 -22 F CA 60.340 -22 F CB 39.140 -22 F N 124.430 -23 G H 8.600 -23 G HA2 4.380 -23 G HA3 3.610 -23 G CA 44.940 -23 G N 115.730 -24 F H 7.790 -24 F HA 5.020 -24 F HB2 3.200 -24 F CA 57.540 -24 F CB 42.140 -25 V H 8.660 -25 V HA 4.570 -25 V HB 1.930 -25 V HG1 1.030 -25 V HG2 0.940 -25 V CA 61.240 -25 V CB 35.340 -25 V N 120.830 -26 A H 8.230 -26 A HA 4.820 -26 A HB 0.190 -26 A CA 53.440 -26 A N 127.730 -27 V H 8.530 -27 V HA 4.390 -27 V HB 1.980 -27 V HG1 0.900 -27 V HG2 0.930 -27 V CA 57.540 -27 V CB 35.240 -27 V N 120.830 -28 P HA 3.950 -28 P CA 61.940 -28 P CB 31.640 -29 T H 8.210 -29 T HA 4.280 -29 T HB 4.360 -29 T HG2 1.200 -29 T CA 62.240 -29 T CB 70.740 -29 T CG2 20.240 -29 T N 114.430 -30 K H 8.310 -30 K HA 4.870 -30 K HB2 1.680 -30 K CA 54.840 -30 K CB 34.440 -30 K N 119.030 -31 N H 9.150 -31 N HA 5.040 -31 N HB2 2.730 -31 N HB3 2.830 -31 N CA 52.240 -31 N CB 37.940 -31 N N 121.730 -32 P HA 4.390 -32 P CA 65.440 -32 P CB 31.340 -33 D H 7.480 -33 D HA 4.530 -33 D HB2 2.880 -33 D HB3 2.620 -33 D CA 52.940 -33 D CB 39.640 -33 D N 113.330 -34 G H 8.350 -34 G HA2 4.410 -34 G HA3 3.590 -34 G CA 45.340 -34 G N 108.530 -35 T H 8.030 -35 T HA 4.330 -35 T HB 4.370 -35 T HG2 1.220 -35 T CA 61.540 -35 T CB 71.240 -35 T CG2 21.740 -35 T N 112.130 -36 M H 8.630 -36 M HA 4.490 -36 M HB2 2.010 -36 M HG2 2.580 -36 M HG3 2.540 -36 M CA 55.940 -36 M CB 33.940 -36 M N 119.030 -37 N H 9.090 -37 N HA 4.860 -37 N HB2 2.820 -37 N HB3 2.680 -37 N CA 50.840 -37 N N 123.030 -38 L H 8.450 -38 L HA 3.940 -38 L HB2 1.690 -38 L HD1 0.770 -38 L HD2 0.980 -38 L CA 56.140 -38 L CB 41.840 -39 M H 7.790 -39 M HA 4.780 -39 M HB2 2.140 -39 M HB3 2.060 -39 M CA 55.140 -39 M N 110.630 -40 N H 7.250 -40 N HA 5.560 -40 N HB2 2.690 -40 N CA 52.640 -40 N CB 40.440 -40 N N 119.730 -41 W H 9.810 -41 W HA 5.420 -41 W HB2 2.860 -41 W CA 56.240 -41 W CB 30.440 -41 W N 126.130 -42 E H 9.050 -42 E HA 4.620 -42 E CA 56.240 -42 E N 121.930 -43 C H 9.080 -43 C HA 5.440 -43 C CA 54.940 -43 C CB 31.640 -43 C N 121.530 -44 A H 9.370 -44 A HA 5.170 -44 A HB 1.190 -44 A CA 52.240 -44 A CB 21.440 -45 I H 8.690 -45 I HA 4.310 -45 I HG2 0.920 -45 I HD1 0.770 -45 I CA 56.540 -45 I N 120.430 -46 P HA 5.090 -46 P HB2 1.720 -46 P HB3 1.900 -46 P HG2 2.040 -46 P HG3 2.080 -46 P CA 61.140 -46 P CB 31.740 -47 G H 8.510 -47 G HA2 4.130 -47 G HA3 4.020 -47 G CA 45.440 -47 G N 106.230 -48 K H 8.810 -48 K HA 4.210 -48 K HB2 1.670 -48 K HB3 1.880 -48 K CA 57.640 -48 K N 125.030 -49 K H 8.940 -49 K HA 4.100 -49 K HB2 1.910 -49 K CA 57.740 -49 K CB 32.440 -49 K N 128.630 -50 G H 9.580 -50 G HA2 4.290 -50 G HA3 3.780 -50 G CA 45.540 -50 G N 112.830 -51 T H 7.660 -51 T HA 5.330 -51 T HB 4.840 -51 T HG2 1.240 -51 T CA 59.640 -51 T CB 70.740 -51 T N 109.330 -52 P HA 4.510 -52 P CA 64.540 -52 P CB 31.240 -53 W H 7.560 -53 W HA 4.030 -53 W CA 56.840 -53 W CB 28.740 -53 W N 117.430 -54 E H 7.820 -54 E HA 4.210 -54 E CA 58.540 -54 E CB 29.940 -54 E N 120.830 -55 G H 9.330 -55 G HA2 4.430 -55 G HA3 3.690 -55 G CA 44.340 -55 G N 115.030 -56 G H 7.750 -56 G HA2 4.090 -56 G CA 44.740 -56 G N 104.230 -57 L H 7.880 -57 L HA 4.460 -57 L HB2 1.820 -57 L HG 0.840 -57 L CA 54.340 -57 L CB 43.840 -57 L N 126.630 -58 F H 8.620 -58 F HA 4.700 -58 F HB2 2.960 -58 F CA 57.140 -58 F CB 40.040 -58 F N 126.130 -59 K H 8.390 -59 K HA 4.820 -59 K HB2 2.160 -59 K HE2 3.020 -59 K CA 56.640 -59 K CB 32.740 -59 K N 125.230 -60 L H 8.650 -60 L HA 4.810 -60 L CA 53.340 -60 L CB 45.840 -60 L N 124.830 -61 R H 9.280 -61 R HA 5.220 -61 R CA 53.740 -61 R CB 32.940 -62 M H 9.020 -62 M HA 4.880 -62 M CA 54.340 -62 M N 126.230 -63 L H 8.620 -63 L HA 5.000 -63 L HB2 1.380 -63 L HD1 0.830 -63 L HD2 0.780 -63 L CA 53.340 -63 L N 124.430 -64 F H 8.560 -64 F HA 4.210 -65 K H 8.600 -65 K HA 4.580 -65 K HB2 1.710 -65 K HG2 1.630 -65 K CA 55.040 -65 K CB 34.540 -66 D H 8.410 -66 D HA 4.280 -66 D HB2 2.710 -66 D CA 56.640 -66 D CB 40.940 -66 D N 116.830 -67 D H 7.870 -67 D HA 4.770 -67 D HB2 2.600 -67 D CA 52.640 -67 D CB 39.440 -67 D N 113.330 -68 Y H 7.990 -68 Y HA 4.240 -68 Y HB2 3.210 -68 Y CA 57.340 -68 Y CB 38.340 -68 Y N 126.130 -69 P CA 64.140 -69 P CB 32.140 -70 S H 9.130 -70 S HA 4.420 -70 S CA 62.440 -70 S N 121.930 -71 S H 7.210 -71 S HA 4.630 -73 P HA 4.140 -73 P HB2 2.000 -73 P HB3 2.060 -73 P CA 61.340 -73 P CB 30.240 -74 K H 8.250 -74 K HA 4.300 -74 K HB2 1.690 -74 K CA 55.040 -74 K CB 33.740 -74 K N 119.730 -75 C H 8.900 -75 C HA 5.250 -75 C CA 57.140 -75 C N 123.030 -76 K H 8.820 -76 K HA 4.840 -76 K CA 53.840 -77 F H 8.960 -77 F HA 4.620 -77 F HB2 3.550 -77 F CA 60.740 -77 F CB 40.140 -77 F N 126.130 -78 E H 7.910 -78 E HA 4.510 -78 E HB2 2.030 -78 E HG2 2.200 -78 E CA 52.740 -78 E CB 32.440 -78 E N 123.930 -80 P HA 4.000 -80 P CA 64.340 -80 P CB 32.340 -81 L H 5.560 -81 L HA 4.580 -81 L CA 52.840 -81 L CB 45.440 -81 L N 117.730 -82 F H 9.460 -82 F HA 4.590 -82 F HB2 3.090 -82 F CA 58.840 -82 F N 124.430 -83 H H 6.890 -83 H HA 4.560 -83 H CA 56.540 -83 H N 124.530 -84 P HA 4.380 -84 P HB2 1.920 -84 P HB3 2.010 -84 P CA 66.040 -85 N H 11.620 -85 N HA 4.520 -85 N HB2 2.540 -85 N CA 53.340 -85 N CB 41.740 -85 N N 115.930 -86 V H 7.330 -86 V HA 4.590 -86 V HB 1.930 -86 V HG1 0.950 -86 V HG2 1.040 -86 V CA 60.940 -86 V CB 33.340 -86 V CG1 20.540 -86 V CG2 21.540 -86 V N 120.430 -87 Y H 9.110 -87 Y HA 4.580 -87 Y CA 58.840 -87 Y N 125.230 -88 P HA 4.350 -88 P HB2 1.930 -88 P HG2 2.030 -88 P CA 65.640 -88 P CB 31.540 -89 S H 7.550 -89 S HA 4.390 -89 S HB2 4.010 -89 S HB3 4.110 -89 S CA 58.640 -89 S CB 64.040 -89 S N 107.330 -90 G H 9.100 -90 G HA2 4.140 -90 G CA 45.240 -90 G N 111.730 -91 T H 7.850 -91 T HA 4.400 -91 T HB 4.120 -91 T HG2 1.240 -91 T CA 64.840 -91 T CB 68.540 -91 T CG2 22.840 -91 T N 119.930 -92 V H 8.350 -92 V HA 4.120 -92 V HB 1.720 -92 V HG1 0.740 -92 V HG2 0.660 -92 V CA 62.840 -92 V CB 33.540 -92 V CG1 23.640 -92 V CG2 21.640 -92 V N 126.430 -93 C H 8.390 -93 C HA 4.720 -93 C HB2 2.530 -93 C HB3 2.900 -93 C CA 58.140 -93 C CB 27.440 -93 C N 127.930 -94 L H 7.710 -94 L HA 4.740 -94 L CD1 0.070 -94 L CA 54.140 -94 L CB 45.940 -94 L N 126.130 -95 S H 9.250 -95 S HA 4.300 -95 S CA 63.440 -95 S N 124.430 -96 I H 7.320 -96 I HA 4.010 -96 I CD1 0.360 -96 I CA 63.940 -96 I CB 38.140 -96 I CD1 17.940 -96 I N 114.430 -97 L H 7.780 -97 L HA 4.680 -97 L CA 52.940 -97 L CB 41.140 -98 E H 7.350 -98 E HA 4.720 -98 E HB2 2.100 -98 E HB3 2.140 -98 E HG2 2.290 -98 E HG3 2.380 -98 E CA 55.040 -98 E CB 30.940 -98 E N 118.730 -99 E H 9.540 -99 E HA 4.070 -99 E HB2 2.060 -99 E CA 59.540 -99 E CB 30.040 -99 E N 128.130 -100 D H 8.890 -100 D HA 4.710 -100 D HB2 2.830 -100 D HB3 2.750 -100 D CA 53.940 -100 D CB 39.940 -100 D N 114.830 -101 K H 7.680 -101 K HA 4.740 -101 K HB2 2.090 -101 K CA 55.840 -101 K CB 32.740 -101 K N 120.130 -102 D H 7.500 -102 D HA 4.980 -102 D HB2 2.940 -102 D CA 54.940 -102 D CB 42.440 -102 D N 118.130 -103 W H 7.520 -103 W HA 4.780 -103 W HB2 3.190 -103 W HB3 2.710 -103 W CA 59.640 -103 W CB 29.940 -103 W N 119.930 -104 R H 5.890 -104 R HA 4.350 -104 R HD2 3.330 -104 R CA 52.140 -104 R CB 32.140 -104 R N 126.130 -105 P HA 4.340 -105 P HB2 2.020 -105 P CA 64.140 -105 P CB 31.640 -106 A H 6.940 -106 A HA 4.040 -106 A HB 1.290 -106 A CA 52.840 -106 A CB 18.940 -106 A N 114.830 -107 I H 7.270 -107 I HA 3.770 -107 I HB 1.470 -107 I HG2 0.940 -107 I CA 63.340 -107 I N 121.330 -108 T H 7.700 -108 T HA 5.060 -108 T CA 59.940 -108 T CB 72.540 -108 T N 116.830 -109 I H 9.670 -109 I HA 3.490 -109 I HB 1.800 -109 I HG12 1.500 -109 I HG13 0.710 -109 I HG2 0.300 -109 I HD1 0.320 -109 I CA 66.640 -109 I CB 37.240 -109 I CG2 16.840 -109 I CD1 12.340 -109 I N 121.530 -110 K H 8.280 -110 K HA 4.150 -110 K CA 60.940 -110 K CB 32.440 -110 K N 117.930 -111 Q H 7.690 -111 Q HA 3.960 -111 Q CA 58.940 -111 Q CB 28.940 -111 Q N 117.030 -112 I H 8.290 -112 I HA 3.500 -112 I HB 1.930 -112 I CA 66.140 -112 I CB 38.540 -112 I N 120.830 -113 L H 8.410 -113 L HA 4.040 -113 L HB2 1.980 -113 L HD1 0.360 -113 L CA 58.640 -113 L CB 41.540 -113 L CD1 19.340 -113 L N 117.730 -114 L H 8.560 -114 L HA 4.260 -114 L HB2 2.000 -114 L HD1 0.760 -114 L CA 58.140 -114 L CB 41.840 -114 L CD1 25.640 -114 L N 119.930 -115 G H 8.240 -115 G HA2 3.960 -115 G CA 46.740 -116 I H 8.660 -116 I HA 3.600 -116 I HB 1.790 -116 I HG2 0.710 -116 I HD1 0.550 -116 I CA 65.140 -116 I CB 37.440 -116 I CG2 19.340 -116 I CD1 14.640 -116 I N 123.530 -117 Q H 8.500 -117 Q HA 4.270 -117 Q CA 60.240 -117 Q CB 28.440 -117 Q N 119.730 -118 E H 8.250 -118 E HA 4.080 -118 E HB2 2.190 -118 E CA 58.640 -118 E CB 29.340 -118 E N 119.130 -119 L H 7.520 -119 L HA 4.020 -119 L HD1 0.900 -119 L CA 55.840 -119 L CB 42.940 -119 L CD1 23.040 -119 L N 120.730 -120 L H 7.440 -120 L HA 4.170 -120 L CA 56.940 -120 L CB 38.640 -121 N H 7.200 -121 N HA 5.020 -121 N HB2 3.010 -121 N HB3 2.480 -121 N CA 54.340 -121 N CB 40.940 -121 N N 111.730 -122 E H 7.730 -122 E HA 4.850 -122 E HB2 2.290 -122 E HB3 1.880 -122 E CA 53.140 -122 E CB 30.240 -122 E N 120.130 -123 P HA 4.470 -123 P HB2 1.980 -123 P HB3 2.110 -123 P CA 62.540 -123 P CB 32.140 -124 N H 9.490 -124 N HA 4.970 -124 N HB2 3.020 -124 N HB3 2.790 -124 N CA 51.440 -124 N CB 38.840 -124 N N 119.730 -125 I H 8.580 -125 I HA 3.940 -125 I HB 2.170 -125 I CA 62.240 -125 I CB 37.840 -125 I N 121.330 -126 Q H 8.140 -126 Q HA 4.260 -126 Q HB2 2.370 -126 Q HB3 2.010 -126 Q CA 56.640 -126 Q N 118.130 -127 D H 6.940 -127 D HA 5.000 -127 D HB2 2.690 -127 D HB3 2.300 -127 D CA 51.540 -127 D CB 41.940 -127 D N 117.330 -128 P HA 3.880 -128 P CA 62.840 -128 P CB 30.640 -129 A H 8.700 -129 A HA 4.050 -129 A HB 0.390 -129 A CA 52.340 -129 A CB 19.140 -129 A N 125.730 -130 Q H 7.050 -130 Q HA 4.680 -130 Q CA 54.540 -130 Q CB 30.740 -130 Q N 116.830 -131 A H 8.720 -131 A HA 4.700 -131 A HB 1.530 -131 A CA 55.840 -131 A CB 18.840 -131 A N 127.930 -132 E H 9.230 -132 E HA 4.240 -132 E CA 60.540 -132 E CB 29.340 -132 E N 120.430 -133 A H 7.740 -133 A HA 3.880 -133 A HB 0.270 -133 A CA 55.040 -133 A CB 16.940 -133 A N 117.230 -134 Y H 7.810 -134 Y HA 3.900 -134 Y CA 61.840 -134 Y N 115.930 -135 T H 8.540 -135 T HA 3.710 -135 T HB 4.340 -135 T HG2 1.250 -135 T CA 67.240 -135 T CB 69.040 -135 T CG2 21.040 -135 T N 116.430 -136 I H 8.140 -136 I HA 3.850 -136 I HB 2.160 -136 I CA 65.040 -136 I CB 38.140 -136 I N 120.430 -137 Y H 8.270 -137 Y HA 3.890 -137 Y HB2 3.020 -137 Y HB3 3.480 -137 Y CA 63.240 -137 Y CB 38.240 -137 Y N 119.830 -138 C H 7.610 -138 C HA 3.910 -138 C HB2 2.720 -138 C CA 62.640 -138 C CB 28.140 -138 C N 111.930 -139 Q H 8.280 -139 Q HA 4.360 -139 Q CA 57.140 -139 Q CB 30.440 -139 Q N 115.930 -140 N H 9.030 -140 N HA 4.830 -140 N HB2 3.180 -140 N CA 51.940 -140 N CB 37.740 -140 N N 119.530 -141 R H 8.770 -141 R HA 3.990 -141 R HB2 1.860 -141 R HB3 1.650 -141 R HG2 1.510 -141 R CA 57.640 -141 R CB 28.740 -141 R N 125.230 -142 V H 8.000 -142 V HA 3.880 -142 V HB 2.160 -142 V HG1 1.090 -142 V HG2 0.990 -142 V CA 66.340 -142 V CB 31.740 -142 V N 118.130 -143 E H 7.280 -143 E HA 4.130 -143 E HB2 2.140 -143 E HG2 2.450 -143 E CA 58.040 -143 E CB 28.940 -143 E N 122.130 -144 Y H 8.530 -144 Y HA 4.240 -144 Y CA 63.440 -144 Y CB 41.840 -144 Y N 119.930 -145 E H 8.610 -145 E HA 3.730 -145 E HB2 2.320 -145 E HB3 2.070 -145 E CA 60.340 -145 E CB 28.840 -145 E N 117.530 -146 K H 7.830 -146 K HA 3.900 -146 K HB2 1.920 -146 K HE2 2.880 -146 K CA 60.340 -146 K CB 32.540 -146 K N 119.930 -147 R H 8.020 -147 R HA 3.850 -147 R CA 58.540 -147 R CB 29.240 -147 R N 119.930 -148 V H 8.290 -148 V HA 3.070 -148 V HB 1.520 -148 V HG1 0.460 -148 V CA 66.840 -148 V CB 30.840 -148 V N 121.230 -149 R H 8.580 -149 R HA 4.140 -149 R HB2 1.800 -149 R CA 59.940 -149 R CB 30.040 -150 A H 7.730 -150 A HA 4.150 -150 A HB 1.410 -150 A CA 55.240 -150 A CB 17.840 -150 A N 121.030 -151 Q H 7.770 -151 Q HA 4.140 -151 Q HB2 2.080 -151 Q HG2 2.400 -152 A H 8.370 -152 A HA 4.240 -152 A HB 1.570 -153 K H 7.430 -153 K HA 4.050 -153 K HB2 1.920 -154 K H 7.610 -154 K HA 3.930 -154 K HB2 1.620 -155 F H 7.400 -155 F HA 4.890 -155 F HB2 3.580 -156 A H 7.170 -156 A HA 5.010 -156 A HB 1.530 -157 P HA 4.370 -157 P HB2 2.290 -157 P HB3 2.010 -158 S H 7.970 -158 S HA 4.260 -158 S HB2 3.880 - -S2 -1 0.357227195636 M -2 0.422017795641 S -3 0.571764609645 G -4 0.728480865941 I -5 0.832597124508 A -6 0.842843630506 L -7 0.82507195835 S -8 0.800377400295 R -9 0.806851205826 L -10 0.817900797253 A -11 0.837630022117 Q -12 0.847424360641 E -13 0.852143462362 R -14 0.854973999252 K -15 0.850414430536 A -16 0.846324961144 W -17 0.833073433503 R -18 0.823169110721 K -19 0.818044408926 D -20 0.817738090333 H -21 0.813344467022 P -22 0.809416829425 F -23 0.808548783249 G -24 0.818037126559 F -25 0.836055656078 V -26 0.852473231609 A -27 0.844770234155 V -28 0.826412267476 P -29 0.793489035452 T -30 0.791784982442 K -31 0.773601079592 N -32 0.773370516926 P -33 0.736207746887 D -34 0.680755836701 G -35 0.645161522483 T -36 0.657232102664 M -37 0.730230214992 N -38 0.802465319687 L -39 0.852068558132 M -40 0.862445133606 N -41 0.879956401988 W -42 0.884697273494 E -43 0.900969714898 C -44 0.891789387276 A -45 0.859199863038 I -46 0.81263293141 P -47 0.752243050153 G -48 0.740017479788 K -49 0.749026877562 K -50 0.780253269413 G -51 0.802370128183 T -52 0.805411701286 P -53 0.825238372485 W -54 0.814512457106 E -55 0.809156814223 G -56 0.765201801695 G -57 0.745762235537 L -58 0.751160370553 F -59 0.806748426626 K -60 0.863672629544 L -61 0.897628373035 R -62 0.890526495451 M -63 0.873998150433 L -64 0.862201630409 F -65 0.854022609334 K -66 0.848313537098 D -67 0.804439346724 D -68 0.801337805001 Y -69 0.810020499476 P -70 0.864352390561 S -71 0.887057654648 S -100 0.749734262454 D -107 0.852462824346 I -129 0.686085221948 A -131 0.862144423868 A -143 0.811714641707 E -147 0.883359163266 R -150 0.76854388253 A - -pH -6.00 diff --git a/train_model/shifts/R124_bmr5485.tab b/train_model/shifts/R124_bmr5485.tab deleted file mode 100644 index 513a2b1..0000000 --- a/train_model/shifts/R124_bmr5485.tab +++ /dev/null @@ -1,1076 +0,0 @@ -DATA SEQUENCE VDFAFELRKAQDTGKIVMGARKSIQYAKMGGAKLIIVARNARPDIKEDIEYYARLSGIPVYEFEGTSVELGTLLGRPHTVSALAVVDPGESRILALGGKE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 V HA 4.200 -1 V CB 33.280 -1 V HB 2.010 -1 V CG1 21.370 -1 V HG1 0.750 -1 V CG2 20.140 -1 V HG2 0.750 -1 V N 119.540 -1 V H 8.110 -1 V CA 61.390 -2 D N 126.140 -2 D H 9.040 -2 D CA 53.320 -2 D HA 4.740 -2 D CB 41.330 -2 D HB3 2.520 -2 D HB2 3.000 -3 F N 126.580 -3 F H 8.590 -3 F CA 62.890 -3 F HA 3.680 -3 F CB 39.660 -3 F HB3 3.150 -3 F HB2 3.320 -3 F HD1 7.070 -3 F HD2 7.070 -3 F HE1 6.720 -3 F HE2 6.720 -3 F HZ 7.280 -4 A N 119.240 -4 A H 8.400 -4 A CA 55.520 -4 A HA 3.630 -4 A CB 18.800 -4 A HB 1.530 -5 F N 118.020 -5 F H 7.910 -5 F CA 61.160 -5 F HA 4.020 -5 F CB 39.580 -5 F HB3 3.000 -5 F HB2 3.190 -5 F HD1 7.230 -5 F HD2 7.230 -5 F HE1 7.380 -5 F HE2 7.380 -5 F HZ 7.380 -6 E N 116.170 -6 E H 8.390 -6 E CA 57.280 -6 E HA 4.210 -6 E CB 28.260 -6 E HB3 1.510 -6 E HB2 1.700 -6 E CG 35.650 -6 E HG3 2.860 -6 E HG2 2.860 -7 L N 121.980 -7 L H 8.640 -7 L CA 57.720 -7 L HA 3.610 -7 L CB 40.470 -7 L HB3 0.540 -7 L HB2 1.290 -7 L CG 26.430 -7 L HG 1.160 -7 L CD1 22.800 -7 L HD1 0.420 -7 L CD2 26.480 -7 L HD2 0.440 -8 R N 118.100 -8 R H 7.470 -8 R CA 58.950 -8 R HA 3.850 -8 R CB 29.080 -8 R HB3 1.740 -8 R HB2 1.740 -8 R CG 27.830 -8 R HG3 1.630 -8 R HG2 1.550 -8 R CD 43.310 -8 R HD3 3.180 -8 R HD2 3.180 -9 K N 118.480 -9 K H 7.630 -9 K CA 58.520 -9 K HA 4.010 -9 K CB 31.040 -9 K HB3 1.520 -9 K HB2 1.520 -9 K HG3 1.150 -9 K HG2 1.150 -9 K HD3 1.210 -9 K HD2 1.210 -9 K CE 42.060 -9 K HE3 3.040 -9 K HE2 3.040 -10 A N 127.100 -10 A H 8.560 -10 A CA 55.160 -10 A HA 3.900 -10 A CB 17.140 -10 A HB 1.330 -11 Q N 117.510 -11 Q H 8.130 -11 Q CA 59.010 -11 Q HA 3.720 -11 Q CB 28.810 -11 Q HB3 1.750 -11 Q HB2 2.220 -11 Q CG 34.090 -11 Q HG3 2.280 -11 Q HG2 2.140 -12 D N 115.660 -12 D H 8.100 -12 D CA 56.690 -12 D HA 4.480 -12 D CB 41.550 -12 D HB3 2.640 -12 D HB2 2.640 -13 T N 105.480 -13 T H 7.860 -13 T CA 61.980 -13 T HA 4.700 -13 T CB 71.910 -13 T HB 4.420 -13 T HG2 1.170 -14 G N 115.120 -14 G H 7.860 -14 G CA 43.920 -14 G HA3 3.510 -14 G HA2 4.220 -15 K N 123.130 -15 K H 9.290 -15 K CA 56.170 -15 K HA 4.770 -15 K CB 35.200 -15 K HB3 1.590 -15 K HB2 1.750 -15 K CG 24.710 -15 K HG3 1.090 -15 K HG2 1.340 -15 K CD 28.620 -15 K CE 41.900 -15 K HE3 2.890 -15 K HE2 2.890 -16 I N 124.890 -16 I H 8.800 -16 I CA 58.620 -16 I HA 4.980 -16 I CB 40.520 -16 I HB 1.730 -16 I CG1 26.740 -16 I HG13 1.000 -16 I HG12 1.300 -16 I CG2 18.290 -16 I HG2 0.680 -16 I CD1 14.500 -16 I HD1 0.650 -17 V N 122.060 -17 V H 8.740 -17 V CA 60.740 -17 V HA 4.440 -17 V CB 34.120 -17 V HB 1.680 -17 V CG1 21.700 -17 V HG1 0.790 -17 V CG2 20.140 -17 V HG2 0.590 -18 M N 123.760 -18 M H 8.900 -18 M CA 56.160 -18 M HA 4.440 -18 M CB 35.790 -18 M HB3 1.970 -18 M HB2 2.170 -18 M CG 33.150 -18 M HG3 2.400 -18 M HG2 2.450 -19 G N 109.840 -19 G H 8.380 -19 G CA 44.910 -19 G HA3 4.190 -19 G HA2 4.880 -20 A N 128.640 -20 A H 9.590 -20 A CA 56.480 -20 A HA 3.810 -20 A CB 19.100 -20 A HB 1.520 -21 R N 117.430 -21 R H 8.780 -21 R CA 60.200 -21 R HA 3.890 -21 R CB 29.090 -21 R HB3 1.920 -21 R HB2 1.800 -21 R CG 27.210 -21 R HG3 1.750 -21 R HG2 1.600 -21 R CD 42.990 -22 K N 118.180 -22 K H 8.470 -22 K CA 58.900 -22 K HA 4.040 -22 K CB 32.380 -22 K HB3 1.580 -22 K HB2 1.580 -22 K CG 27.580 -22 K HG3 1.550 -22 K HG2 1.700 -22 K CD 29.560 -22 K HD3 1.910 -22 K HD2 1.910 -22 K CE 43.310 -22 K HE3 3.180 -22 K HE2 3.180 -23 S N 116.320 -23 S H 8.000 -23 S CA 64.990 -23 S HA 3.950 -23 S CB 62.630 -23 S HB3 3.340 -23 S HB2 3.340 -24 I N 121.590 -24 I H 8.330 -24 I CA 66.080 -24 I HA 3.450 -24 I CB 37.790 -24 I HB 1.830 -24 I CG1 31.740 -24 I HG13 1.830 -24 I HG12 0.850 -24 I CG2 17.560 -24 I HG2 0.790 -24 I CD1 14.460 -24 I HD1 0.990 -25 Q N 119.050 -25 Q H 7.510 -25 Q CA 59.350 -25 Q HA 3.780 -25 Q CB 27.850 -25 Q HB3 2.070 -25 Q HB2 2.070 -25 Q CG 33.150 -25 Q HG3 2.290 -25 Q HG2 2.140 -26 Y N 117.060 -26 Y H 8.200 -26 Y CA 62.490 -26 Y HA 4.000 -26 Y CB 37.950 -26 Y HB3 2.420 -26 Y HB2 2.770 -26 Y HD1 7.130 -26 Y HD2 7.130 -26 Y HE1 6.710 -26 Y HE2 6.710 -27 A N 121.900 -27 A H 8.250 -27 A CA 55.070 -27 A HA 3.890 -27 A CB 17.970 -27 A HB 1.410 -28 K N 116.740 -28 K H 8.290 -28 K CA 59.600 -28 K HA 3.830 -28 K CB 33.250 -28 K HB3 1.300 -28 K HB2 1.510 -28 K CG 25.180 -28 K HG3 0.600 -28 K HG2 0.990 -28 K CD 29.560 -28 K HD3 1.190 -28 K HD2 1.120 -28 K CE 41.740 -28 K HE3 2.370 -28 K HE2 2.370 -29 M N 113.080 -29 M H 7.830 -29 M CA 55.360 -29 M HA 4.420 -29 M CB 32.870 -29 M HB3 2.000 -29 M HB2 2.000 -29 M CG 31.690 -29 M HG3 2.500 -29 M HG2 2.500 -30 G N 108.870 -30 G H 8.000 -30 G CA 45.520 -30 G HA3 3.790 -30 G HA2 4.340 -31 G N 103.670 -31 G H 8.350 -31 G CA 45.520 -31 G HA3 4.040 -31 G HA2 4.040 -32 A N 116.890 -32 A H 6.900 -32 A CA 50.010 -32 A HA 4.620 -32 A CB 21.430 -32 A HB 0.980 -33 K N 115.890 -33 K H 8.490 -33 K CA 55.630 -33 K HA 4.410 -33 K CB 34.600 -33 K HB3 1.260 -33 K HB2 1.920 -33 K CG 24.400 -33 K HG3 1.470 -33 K HG2 1.470 -33 K CD 32.840 -33 K HD3 1.710 -33 K HD2 1.850 -33 K CE 42.280 -33 K HE3 2.980 -33 K HE2 2.980 -34 L N 116.370 -34 L H 7.010 -34 L CA 55.170 -34 L HA 4.510 -34 L CB 46.010 -34 L HB3 1.030 -34 L HB2 1.690 -34 L CG 27.920 -34 L HG 1.290 -34 L CD1 23.350 -34 L HD1 0.810 -34 L CD2 28.340 -34 L HD2 0.620 -35 I N 127.680 -35 I H 8.610 -35 I CA 59.650 -35 I HA 4.910 -35 I CB 39.700 -35 I HB 1.630 -35 I CG1 28.270 -35 I HG13 1.070 -35 I HG12 1.360 -35 I CG2 17.830 -35 I HG2 0.900 -35 I CD1 13.320 -35 I HD1 0.720 -36 I N 127.180 -36 I H 9.020 -36 I CA 59.530 -36 I HA 5.490 -36 I CB 40.740 -36 I HB 1.540 -36 I CG1 28.620 -36 I HG13 1.230 -36 I HG12 1.230 -36 I CG2 18.140 -36 I HG2 1.010 -36 I CD1 14.790 -36 I HD1 0.790 -37 V N 122.090 -37 V H 8.570 -37 V CA 58.760 -37 V HA 4.950 -37 V CB 35.460 -37 V HB 1.870 -37 V CG1 21.510 -37 V HG1 0.920 -37 V CG2 21.470 -37 V HG2 0.930 -38 A N 126.970 -38 A H 8.600 -38 A CA 52.580 -38 A HA 4.590 -38 A CB 18.910 -38 A HB 1.580 -39 R N 121.520 -39 R H 8.210 -39 R CA 59.270 -39 R HA 3.980 -39 R CB 29.710 -39 R HB3 1.530 -39 R HB2 1.990 -39 R CG 26.270 -39 R HG3 1.530 -39 R HG2 1.530 -39 R CD 43.460 -39 R HD3 3.040 -39 R HD2 3.040 -40 N N 112.100 -40 N H 7.700 -40 N CA 51.580 -40 N HA 4.920 -40 N CB 37.110 -40 N HB3 2.550 -40 N HB2 3.190 -41 A N 122.280 -41 A H 7.280 -41 A CA 52.620 -41 A HA 4.210 -41 A CB 18.600 -41 A HB 1.400 -42 R N 122.490 -42 R H 8.420 -42 R CA 55.520 -42 R HA 4.350 -42 R CB 31.160 -42 R HB3 1.760 -42 R HB2 2.050 -42 R CG 27.370 -42 R HG3 1.980 -42 R HG2 1.820 -42 R CD 43.770 -42 R HD3 3.320 -42 R HD2 3.320 -43 P CA 66.400 -43 P HA 4.090 -43 P CB 32.000 -43 P HB3 2.030 -43 P HB2 2.410 -43 P HG3 2.180 -43 P HG2 2.180 -43 P HD3 3.180 -43 P HD2 3.180 -44 D N 113.530 -44 D H 8.640 -44 D CA 56.260 -44 D HA 4.310 -44 D CB 39.050 -44 D HB3 2.650 -44 D HB2 2.590 -45 I N 121.320 -45 I H 7.150 -45 I CA 63.720 -45 I HA 3.870 -45 I CB 37.400 -45 I HB 2.090 -45 I CG1 28.310 -45 I HG13 1.140 -45 I HG12 1.580 -45 I CG2 17.400 -45 I HG2 0.810 -45 I CD1 12.790 -45 I HD1 0.860 -46 K N 118.230 -46 K H 7.760 -46 K CA 61.070 -46 K HA 3.650 -46 K CB 32.470 -46 K HB3 1.750 -46 K HB2 1.850 -46 K CG 25.960 -46 K HG3 1.200 -46 K HG2 1.390 -46 K CD 29.870 -46 K HD3 1.650 -46 K HD2 1.650 -46 K CE 41.740 -46 K HE3 2.980 -46 K HE2 2.890 -47 E N 116.780 -47 E H 8.190 -47 E CA 59.360 -47 E HA 3.990 -47 E CB 29.240 -47 E HB3 2.020 -47 E HB2 2.340 -47 E CG 35.960 -47 E HG3 2.370 -47 E HG2 2.280 -48 D N 121.020 -48 D H 7.880 -48 D CA 57.720 -48 D HA 4.540 -48 D CB 40.210 -48 D HB3 2.590 -48 D HB2 2.910 -49 I N 118.560 -49 I H 8.370 -49 I CA 66.740 -49 I HA 3.450 -49 I CB 37.460 -49 I HB 1.910 -49 I CG1 29.870 -49 I HG13 1.910 -49 I HG12 1.910 -49 I CG2 18.280 -49 I HG2 0.710 -49 I CD1 14.570 -49 I HD1 0.650 -50 E N 116.650 -50 E H 8.270 -50 E CA 60.020 -50 E HA 3.870 -50 E CB 28.860 -50 E HB3 2.100 -50 E HB2 2.100 -50 E CG 35.960 -50 E HG3 2.490 -50 E HG2 2.210 -51 Y N 119.320 -51 Y H 8.210 -51 Y CA 61.320 -51 Y HA 4.030 -51 Y CB 38.410 -51 Y HB3 2.790 -51 Y HB2 3.130 -51 Y HD1 6.200 -51 Y HD2 6.200 -51 Y HE1 6.550 -51 Y HE2 6.550 -52 Y N 115.820 -52 Y H 8.230 -52 Y CA 62.530 -52 Y HA 4.010 -52 Y CB 37.450 -52 Y HB3 2.680 -52 Y HB2 2.780 -52 Y HD1 7.400 -52 Y HD2 7.400 -52 Y HE1 6.950 -52 Y HE2 6.950 -53 A N 122.060 -53 A H 9.020 -53 A CA 55.790 -53 A HA 4.000 -53 A CB 17.960 -53 A HB 1.510 -54 R N 117.050 -54 R H 7.610 -54 R CA 59.140 -54 R HA 4.040 -54 R CB 29.370 -54 R HB3 1.900 -54 R HB2 1.900 -54 R HG3 1.580 -54 R HG2 1.690 -54 R HD3 3.200 -54 R HD2 3.200 -55 L N 119.280 -55 L H 7.270 -55 L CA 57.530 -55 L HA 4.010 -55 L CB 41.610 -55 L HB3 1.510 -55 L HB2 1.800 -55 L HG 1.510 -55 L CD1 25.050 -55 L HD1 0.590 -55 L CD2 22.860 -55 L HD2 0.700 -56 S N 112.380 -56 S H 7.900 -56 S CA 58.180 -56 S HA 4.480 -56 S CB 64.470 -56 S HB3 3.950 -56 S HB2 3.950 -57 G N 111.880 -57 G H 7.910 -57 G CA 46.530 -57 G HA3 3.830 -57 G HA2 4.000 -58 I N 122.850 -58 I H 8.210 -58 I CA 58.300 -58 I HA 4.370 -58 I CB 40.830 -58 I HB 1.470 -58 I CG1 26.780 -58 I HG13 1.080 -58 I HG12 1.080 -58 I CG2 16.380 -58 I HG2 0.710 -58 I HD1 0.860 -59 P CA 62.940 -59 P HA 4.400 -59 P CB 32.170 -59 P HB3 1.820 -59 P HB2 2.320 -59 P HG3 1.680 -59 P HG2 2.030 -59 P HD3 3.880 -59 P HD2 3.880 -60 V N 119.950 -60 V H 8.000 -60 V CA 60.040 -60 V HA 4.940 -60 V CB 34.110 -60 V HB 1.840 -60 V CG1 21.600 -60 V HG1 0.680 -60 V CG2 22.660 -60 V HG2 0.730 -61 Y N 129.050 -61 Y H 9.250 -61 Y CA 56.430 -61 Y HA 4.750 -61 Y CB 41.620 -61 Y HB3 2.750 -61 Y HB2 2.750 -61 Y HD1 7.030 -61 Y HD2 7.030 -61 Y HE1 6.620 -61 Y HE2 6.620 -62 E N 129.020 -62 E H 7.970 -62 E CA 54.440 -62 E HA 4.630 -62 E CB 29.880 -62 E HB3 1.560 -62 E HB2 1.750 -62 E CG 36.740 -62 E HG3 1.900 -62 E HG2 1.750 -63 F N 127.710 -63 F H 8.480 -63 F CA 55.930 -63 F HA 4.170 -63 F CB 39.970 -63 F HB2 2.560 -63 F HD1 6.750 -63 F HD2 6.750 -63 F HE1 7.280 -63 F HE2 7.280 -63 F HZ 7.320 -64 E N 127.380 -64 E H 8.380 -64 E CA 56.610 -64 E HA 3.810 -64 E CB 28.040 -64 E HB3 1.680 -64 E HB2 1.840 -64 E CG 35.490 -64 E HG3 1.970 -64 E HG2 2.110 -65 G N 106.630 -65 G H 5.590 -65 G CA 44.650 -65 G HA3 3.230 -65 G HA2 4.090 -66 T N 106.430 -66 T H 8.380 -66 T CA 60.660 -66 T HA 4.500 -66 T CB 72.640 -66 T HB 4.860 -66 T HG2 1.230 -67 S N 116.690 -67 S H 9.670 -67 S CA 59.940 -67 S HA 4.470 -67 S CB 62.540 -67 S HB3 3.670 -67 S HB2 3.670 -68 V N 125.180 -68 V H 7.780 -68 V CA 65.880 -68 V HA 3.830 -68 V CB 32.000 -68 V HB 1.950 -68 V CG1 20.670 -68 V HG1 0.860 -68 V CG2 22.920 -68 V HG2 1.000 -69 E N 123.440 -69 E H 7.640 -69 E CA 59.640 -69 E HA 3.990 -69 E CB 29.380 -69 E HB3 2.230 -69 E HB2 2.560 -69 E CG 37.680 -69 E HG3 2.350 -69 E HG2 2.350 -70 L N 121.090 -70 L H 8.970 -70 L CA 57.650 -70 L HA 3.800 -70 L CB 40.350 -70 L HB3 1.370 -70 L HB2 2.280 -70 L CG 26.740 -70 L HG 1.290 -70 L CD1 22.120 -70 L HD1 0.300 -70 L CD2 24.770 -70 L HD2 0.540 -71 G N 103.560 -71 G H 7.730 -71 G CA 48.200 -71 G HA3 3.520 -71 G HA2 4.120 -72 T N 117.940 -72 T H 8.130 -72 T CA 66.830 -72 T HA 3.980 -72 T CB 68.270 -72 T HB 4.240 -72 T HG2 1.180 -73 L N 124.910 -73 L H 8.310 -73 L CA 58.250 -73 L HA 4.030 -73 L CB 42.010 -73 L HB3 1.450 -73 L HB2 1.920 -73 L CG 26.900 -73 L HG 1.920 -73 L CD1 26.040 -73 L HD1 0.870 -73 L CD2 23.960 -73 L HD2 0.870 -74 L N 116.320 -74 L H 7.190 -74 L CA 54.530 -74 L HA 4.210 -74 L CB 42.650 -74 L HB3 1.720 -74 L HB2 1.720 -74 L CG 26.740 -74 L HG 1.590 -74 L CD1 26.900 -74 L HD1 0.710 -74 L CD2 22.370 -74 L HD2 0.570 -75 G N 109.030 -75 G H 7.990 -75 G CA 46.020 -75 G HA3 3.830 -75 G HA2 3.990 -76 R N 117.630 -76 R H 8.180 -76 R CA 50.700 -76 R HA 4.610 -76 R CB 29.950 -76 R HB3 1.450 -76 R HB2 1.450 -76 R CG 30.020 -76 R HG3 0.960 -76 R HG2 0.960 -76 R CD 50.960 -76 R HD3 3.090 -76 R HD2 3.090 -77 P CA 62.390 -77 P HA 4.590 -77 P CB 29.960 -77 P HB3 1.950 -77 P HB2 2.190 -77 P HG3 2.100 -77 P HG2 1.850 -77 P CD 50.020 -77 P HD3 3.470 -77 P HD2 3.720 -78 H N 115.020 -78 H H 6.900 -78 H CA 53.240 -78 H HA 4.890 -78 H CB 31.280 -78 H HB3 3.240 -78 H HB2 3.240 -78 H HD2 6.990 -79 T N 109.610 -79 T H 8.140 -79 T CA 62.140 -79 T HA 4.050 -79 T CB 69.690 -79 T HB 3.970 -79 T CG2 23.030 -79 T HG2 1.200 -80 V N 122.250 -80 V H 7.930 -80 V CA 62.190 -80 V HA 4.380 -80 V CB 35.220 -80 V HB 1.640 -80 V CG1 21.660 -80 V HG1 0.750 -80 V CG2 22.260 -80 V HG2 0.930 -81 S N 120.560 -81 S H 9.320 -81 S CA 60.500 -81 S HA 4.340 -81 S CB 64.310 -81 S HB3 3.920 -81 S HB2 3.920 -82 A N 118.700 -82 A H 7.270 -82 A CA 50.590 -82 A HA 5.210 -82 A CB 22.370 -82 A HB 1.130 -83 L N 116.730 -83 L H 9.130 -83 L CA 54.820 -83 L HA 4.730 -83 L CB 44.420 -83 L HB3 1.550 -83 L HB2 1.550 -83 L CG 25.810 -83 L HG 1.630 -83 L CD1 27.040 -83 L HD1 0.630 -83 L CD2 29.310 -83 L HD2 0.710 -84 A N 120.490 -84 A H 8.990 -84 A CA 49.540 -84 A HA 5.100 -84 A CB 21.070 -84 A HB 0.940 -85 V N 122.240 -85 V H 9.040 -85 V CA 62.070 -85 V HA 3.940 -85 V CB 31.080 -85 V HB 2.040 -85 V CG1 20.350 -85 V HG1 0.490 -85 V CG2 20.000 -85 V HG2 0.590 -86 V N 131.490 -86 V H 8.290 -86 V CA 65.220 -86 V HA 3.800 -86 V CB 32.380 -86 V HB 1.630 -86 V CG1 20.600 -86 V HG1 0.960 -86 V CG2 21.980 -86 V HG2 0.550 -87 D N 117.080 -87 D H 7.890 -87 D CA 50.330 -87 D HA 5.050 -87 D CB 44.490 -87 D HB3 2.630 -87 D HB2 2.630 -88 P CA 62.900 -88 P HA 3.950 -88 P CB 33.120 -88 P HB3 1.660 -88 P HB2 2.060 -88 P HG3 2.080 -88 P HG2 2.080 -88 P CD 50.960 -88 P HD3 3.160 -88 P HD2 3.160 -89 G N 113.240 -89 G H 9.140 -89 G CA 46.400 -89 G HA3 3.620 -89 G HA2 3.620 -90 E N 124.930 -90 E H 8.580 -90 E CA 55.390 -90 E HA 4.360 -90 E CB 30.000 -90 E HB3 1.580 -90 E HB2 2.240 -90 E CG 36.270 -90 E HG3 2.230 -90 E HG2 2.230 -91 S N 114.550 -91 S H 7.790 -91 S CA 58.520 -91 S HA 5.690 -91 S CB 66.790 -91 S HB3 4.430 -91 S HB2 3.620 -92 R N 123.250 -92 R H 9.450 -92 R CA 55.020 -92 R HA 4.610 -92 R CB 29.360 -92 R HB3 1.260 -92 R HB2 2.140 -92 R CG 27.520 -92 R HG3 1.610 -92 R HG2 1.610 -92 R CD 43.620 -92 R HD3 3.170 -92 R HD2 3.170 -93 I N 118.050 -93 I H 7.570 -93 I CA 62.240 -93 I HA 3.600 -93 I CB 38.970 -93 I HB 1.550 -93 I CG1 29.570 -93 I HG13 1.240 -93 I HG12 0.890 -93 I CG2 19.290 -93 I HG2 0.610 -93 I CD1 14.760 -93 I HD1 0.410 -94 L N 116.370 -94 L H 8.320 -94 L CA 56.220 -94 L HA 4.000 -94 L CB 38.570 -94 L HB3 1.510 -94 L HB2 1.630 -94 L CG 26.740 -94 L HG 1.470 -94 L CD1 25.900 -94 L HD1 0.840 -94 L CD2 23.680 -94 L HD2 0.590 -95 A N 122.710 -95 A H 8.000 -95 A CA 53.690 -95 A HA 4.190 -95 A CB 18.230 -95 A HB 1.410 -96 L N 117.150 -96 L H 7.390 -96 L CA 56.010 -96 L HA 4.040 -96 L CB 41.060 -96 L HB3 1.070 -96 L HB2 1.450 -96 L CG 26.900 -96 L HG 1.510 -96 L CD1 25.740 -96 L HD1 0.490 -96 L CD2 22.370 -96 L HD2 0.590 -97 G N 104.730 -97 G H 7.810 -97 G CA 45.350 -97 G HA3 3.770 -97 G HA2 4.070 -98 G N 107.250 -98 G H 7.740 -98 G CA 45.290 -98 G HA3 4.000 -98 G HA2 4.000 -99 K N 120.720 -99 K H 8.090 -99 K CA 55.980 -99 K HA 4.400 -99 K CB 33.220 -99 K HB3 1.700 -99 K HB2 1.860 -99 K CG 24.400 -99 K HG3 1.410 -99 K HG2 1.410 -99 K CD 28.460 -99 K HD3 1.650 -99 K HD2 1.530 -99 K CE 42.280 -99 K HE3 2.980 -99 K HE2 2.980 -100 E N 127.130 -100 E H 7.980 -100 E HA 4.090 -100 E CB 30.950 -100 E HB3 1.840 -100 E HB2 2.020 -100 E CG 36.430 -100 E HG3 2.160 -100 E HG2 2.160 -100 E CA 58.030 - -S2 -1 0.748622785246 V -2 0.793317785342 D -3 0.891933078773 F -4 0.897796866224 A -5 0.885846963414 F -6 0.870105714894 E -7 0.874773662424 L -8 0.878354856894 R -9 0.88040787969 K -10 0.883675797323 A -11 0.887061082224 Q -12 0.885929212411 D -13 0.861997047959 T -14 0.857583124318 G -15 0.858499969046 K -16 0.865467542998 I -17 0.835397062307 V -18 0.823988441482 M -19 0.837824627877 G -20 0.877435568062 A -21 0.90267369066 R -22 0.911251035841 K -23 0.920695878961 S -24 0.924612124875 I -25 0.921678392945 Q -26 0.911267630993 Y -27 0.885059400217 A -28 0.841583509129 K -29 0.746884937962 M -30 0.727737520487 G -31 0.732057625489 G -32 0.808816571803 A -33 0.834489702434 K -34 0.87031207451 L -35 0.896950051483 I -36 0.914979871971 I -37 0.902602509177 V -38 0.862814603609 A -39 0.832891642781 R -40 0.788212591723 N -41 0.766384593692 A -42 0.775800817225 R -43 0.81882076818 P -44 0.874093912855 D -45 0.894173152667 I -46 0.909939491295 K -47 0.913337806369 E -48 0.919651503219 D -49 0.919964611571 I -50 0.919661165369 E -51 0.91298173636 Y -52 0.906070249838 Y -53 0.892333802513 A -54 0.864522001637 R -55 0.816647741461 L -56 0.749295516574 S -57 0.688289895717 G -58 0.699458855655 I -59 0.749287934264 P -60 0.839885834063 V -61 0.861997732118 Y -62 0.86662178661 E -63 0.857406309299 F -64 0.84523402133 E -65 0.831937227582 G -66 0.817556408637 T -67 0.826003807316 S -68 0.850022796326 V -69 0.877274207722 E -70 0.89420251359 L -71 0.897289211413 G -72 0.892676134672 T -73 0.838649386807 L -74 0.80462273298 L -75 0.781122693876 G -76 0.812027132081 R -77 0.817437451677 P -78 0.807828318898 H -79 0.763974428896 T -80 0.779627468476 V -81 0.813399538603 S -82 0.884446931066 A -83 0.88571135797 L -84 0.887343281611 A -85 0.85984100642 V -86 0.860080492855 V -87 0.844937296773 D -88 0.8327730253 P -89 0.820383245405 G -90 0.820037642568 E -91 0.841440655597 S -92 0.846562337655 R -93 0.837633719049 I -94 0.815510025501 L -95 0.764704528434 A -96 0.687100503994 L -97 0.55649786139 G -98 0.416272635508 G -99 0.313372155163 K -100 0.26693399326 E - -pH -5.60 diff --git a/train_model/shifts/R125_bmr4259.tab b/train_model/shifts/R125_bmr4259.tab deleted file mode 100644 index 5799e78..0000000 --- a/train_model/shifts/R125_bmr4259.tab +++ /dev/null @@ -1,916 +0,0 @@ -DATA SEQUENCE DVSGTVCLSALPPEATDTLNLIASDGPFPYSQDGVVFQNRESVLPTQSYGYYHEYTVITPGARTRGTRRIITGEATQEDYYTGDHYATFSLIDQTC - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 D HA 4.380 -1 D HB2 2.850 -1 D HB3 2.700 -1 D C 168.350 -1 D CA 53.330 -2 V H 9.000 -2 V HA 4.060 -2 V HB 2.270 -2 V HG1 1.270 -2 V HG2 1.020 -2 V C 176.550 -2 V CA 62.830 -2 V N 121.300 -3 S H 9.280 -3 S HA 4.600 -3 S HB2 4.100 -3 S HB3 3.950 -3 S C 172.550 -3 S CA 59.030 -3 S N 122.700 -4 G H 7.750 -4 G HA2 4.280 -4 G HA3 4.080 -4 G C 168.250 -4 G CA 45.130 -4 G N 109.000 -5 T H 8.340 -5 T HA 5.560 -5 T HB 4.020 -5 T HG2 1.220 -5 T C 171.850 -5 T CA 60.430 -5 T N 114.900 -6 V H 9.170 -6 V HA 4.590 -6 V HB 1.890 -6 V HG1 0.950 -6 V HG2 0.830 -6 V C 171.150 -6 V CA 58.830 -6 V N 123.100 -7 C H 8.830 -7 C HA 4.900 -7 C HB2 3.310 -7 C HB3 2.620 -7 C C 175.550 -7 C CA 55.830 -7 C N 125.700 -8 L H 8.520 -8 L HA 3.840 -8 L HB2 2.050 -8 L HB3 1.250 -8 L HG 1.450 -8 L HD1 0.800 -8 L HD2 0.910 -8 L C 181.650 -8 L CA 57.930 -8 L N 126.200 -9 S H 9.200 -9 S HA 4.110 -9 S HB2 3.930 -9 S HB3 3.930 -9 S C 173.650 -9 S CA 60.830 -9 S N 113.200 -10 A H 7.560 -10 A HA 4.420 -10 A HB 1.430 -10 A C 179.350 -10 A CA 51.530 -10 A N 123.600 -11 L H 7.310 -11 L HA 4.380 -11 L HB2 1.760 -11 L HB3 0.870 -11 L HG 1.640 -11 L HD1 0.430 -11 L HD2 0.080 -11 L CA 52.030 -11 L N 120.200 -12 P HA 4.720 -12 P HB2 2.700 -12 P HB3 1.950 -12 P HG2 2.150 -12 P HG3 1.620 -12 P HD2 3.700 -12 P HD3 3.200 -13 P HA 4.370 -13 P HB2 2.380 -13 P HB3 2.230 -13 P HG2 2.140 -13 P HG3 2.020 -13 P HD2 3.980 -13 P HD3 3.850 -13 P C 180.350 -13 P CA 65.230 -14 E H 8.600 -14 E HA 4.240 -14 E HB2 2.040 -14 E HB3 1.950 -14 E HG2 2.360 -14 E HG3 2.180 -14 E C 181.850 -14 E CA 60.530 -14 E N 115.900 -15 A H 8.490 -15 A HA 4.200 -15 A HB 1.380 -15 A C 181.850 -15 A CA 60.530 -15 A N 121.300 -16 T H 7.150 -16 T HA 3.830 -16 T HB 4.420 -16 T HG2 1.200 -16 T C 175.550 -16 T CA 67.430 -16 T N 114.600 -17 D H 7.070 -17 D HA 4.420 -17 D HB2 3.070 -17 D HB3 2.810 -17 D C 181.550 -17 D CA 57.530 -17 D N 120.300 -18 T H 8.250 -18 T HA 4.230 -18 T HB 4.000 -18 T C 175.250 -18 T CA 68.830 -18 T N 116.400 -19 L H 7.940 -19 L HA 3.930 -19 L HB2 1.970 -19 L HB3 1.480 -19 L HG 1.750 -19 L HD1 0.790 -19 L HD2 0.760 -19 L C 183.550 -19 L CA 58.430 -19 L N 120.700 -20 N H 8.320 -20 N HA 4.530 -20 N HB2 3.040 -20 N HB3 2.820 -20 N HD21 7.650 -20 N HD22 6.870 -20 N C 179.650 -20 N CA 55.730 -20 N N 119.200 -20 N ND2 112.200 -21 L H 8.120 -21 L HA 4.300 -21 L HB2 2.190 -21 L HB3 2.190 -21 L HG 1.820 -21 L HD1 1.070 -21 L HD2 0.680 -21 L C 183.650 -21 L CA 56.630 -21 L N 122.000 -22 I H 8.720 -22 I HA 3.580 -22 I HB 1.730 -22 I HG12 1.440 -22 I HG13 -0.800 -22 I HG2 0.710 -22 I HD1 0.300 -22 I C 183.350 -22 I CA 66.530 -22 I N 121.600 -23 A H 7.620 -23 A HA 4.210 -23 A HB 1.580 -23 A C 181.450 -23 A CA 55.530 -23 A N 120.700 -24 S H 7.800 -24 S HA 4.460 -24 S HB2 4.280 -24 S HB3 3.700 -24 S C 171.650 -24 S CA 58.230 -24 S N 111.200 -25 D H 8.030 -25 D HA 4.460 -25 D HB2 3.240 -25 D HB3 2.680 -25 D C 173.550 -25 D CA 54.930 -25 D N 120.600 -26 G H 8.570 -26 G HA2 3.460 -26 G HA3 1.710 -26 G CA 42.630 -26 G N 107.300 -27 P HA 4.440 -27 P HB2 2.370 -27 P HB3 1.960 -27 P HG2 1.890 -27 P HG3 1.850 -27 P HD2 3.340 -27 P HD3 3.470 -27 P C 174.350 -27 P CA 62.130 -28 F H 9.000 -28 F HA 5.050 -28 F HB2 3.780 -28 F HB3 2.990 -28 F HD1 7.520 -28 F HD2 7.520 -28 F HE1 7.190 -28 F HE2 7.190 -28 F HZ 7.310 -28 F CA 56.530 -28 F N 120.900 -29 P HA 4.360 -29 P HB2 2.450 -29 P HB3 2.350 -29 P HG2 2.220 -29 P HG3 2.220 -29 P HD2 4.510 -29 P HD3 4.550 -29 P C 175.750 -29 P CA 64.730 -30 Y H 7.630 -30 Y HA 4.930 -30 Y HB2 3.400 -30 Y HB3 2.730 -30 Y HD1 7.380 -30 Y HD2 7.380 -30 Y HE1 6.800 -30 Y HE2 6.800 -30 Y C 178.350 -30 Y CA 57.130 -30 Y N 115.300 -31 S H 9.250 -31 S HA 4.280 -31 S C 174.650 -31 S CA 60.930 -31 S N 123.600 -32 Q H 8.130 -32 Q HA 4.140 -32 Q HB2 2.210 -32 Q HB3 1.620 -32 Q HG2 2.510 -32 Q HG3 2.380 -32 Q HE21 7.420 -32 Q HE22 6.770 -32 Q C 174.150 -32 Q CA 56.930 -32 Q N 117.200 -32 Q NE2 111.100 -33 D H 7.520 -33 D HA 4.520 -33 D HB2 3.000 -33 D HB3 1.990 -33 D C 176.550 -33 D CA 56.230 -33 D N 119.600 -34 G H 8.670 -34 G HA2 3.940 -34 G HA3 2.620 -34 G C 172.450 -34 G CA 44.630 -34 G N 112.400 -35 V H 7.360 -35 V HA 4.270 -35 V HB 2.350 -35 V HG1 1.080 -35 V HG2 1.040 -35 V C 174.250 -35 V CA 61.530 -35 V N 117.200 -36 V H 8.140 -36 V HA 3.650 -36 V HB 1.750 -36 V HG1 0.790 -36 V HG2 0.150 -36 V C 176.450 -36 V CA 63.230 -36 V N 121.800 -37 F H 8.140 -37 F HA 4.810 -37 F HB2 2.690 -37 F HB3 2.640 -37 F HD1 6.860 -37 F HD2 6.860 -37 F HE1 6.680 -37 F HE2 6.680 -37 F HZ 7.290 -37 F C 172.550 -37 F CA 55.430 -37 F N 128.800 -38 Q H 8.770 -38 Q HA 3.690 -38 Q HB2 1.980 -38 Q HB3 1.760 -38 Q HG2 2.400 -38 Q HG3 2.270 -38 Q HE21 7.660 -38 Q HE22 6.910 -38 Q C 174.650 -38 Q CA 57.230 -38 Q N 126.100 -38 Q NE2 112.100 -39 N H 5.480 -39 N HA 3.740 -39 N HB2 3.350 -39 N HB3 1.600 -39 N HD21 8.210 -39 N HD22 6.990 -39 N C 178.050 -39 N CA 53.130 -39 N N 113.200 -39 N ND2 112.700 -40 R H 8.390 -40 R HA 3.810 -40 R HB2 1.690 -40 R HB3 1.630 -40 R HG2 1.510 -40 R HG3 1.510 -40 R HD2 3.120 -40 R HD3 3.120 -40 R HE 7.170 -40 R C 178.250 -40 R CA 58.830 -40 R N 118.100 -41 E H 8.180 -41 E HA 4.330 -41 E HB2 2.040 -41 E HB3 2.020 -41 E HG2 2.260 -41 E HG3 2.190 -41 E C 174.650 -41 E CA 56.330 -41 E N 116.100 -42 S H 7.810 -42 S HA 4.090 -42 S HB2 3.910 -42 S HB3 3.700 -42 S C 170.950 -42 S CA 58.830 -42 S N 110.300 -43 V H 7.840 -43 V HA 3.670 -43 V HB 1.880 -43 V HG1 1.080 -43 V HG2 1.080 -43 V C 180.150 -43 V CA 65.230 -43 V N 117.800 -44 L H 7.650 -44 L HA 4.130 -44 L HB2 0.760 -44 L HB3 0.610 -44 L HG 0.230 -44 L HD1 -0.740 -44 L HD2 -0.760 -44 L CA 52.030 -44 L N 117.600 -45 P HA 4.250 -45 P HB2 2.200 -45 P HB3 1.600 -45 P HG2 2.340 -45 P HG3 2.060 -45 P HD2 3.440 -45 P HD3 3.440 -45 P C 179.150 -45 P CA 63.230 -46 T H 8.630 -46 T HA 3.950 -46 T HB 3.930 -46 T HG2 1.180 -46 T C 172.450 -46 T CA 64.730 -46 T N 121.900 -47 Q H 8.700 -47 Q HA 4.720 -47 Q HB2 0.860 -47 Q HB3 0.690 -47 Q HG2 1.800 -47 Q HG3 0.840 -47 Q HE21 7.220 -47 Q HE22 6.110 -47 Q C 175.450 -47 Q CA 53.230 -47 Q N 126.100 -47 Q NE2 107.900 -48 S H 8.960 -48 S HA 4.280 -48 S HB2 3.980 -48 S HB3 3.870 -48 S C 171.750 -48 S CA 59.030 -48 S N 117.100 -49 Y H 8.800 -49 Y HA 4.100 -49 Y HB2 3.140 -49 Y HB3 2.900 -49 Y HD1 7.110 -49 Y HD2 7.110 -49 Y HE1 6.730 -49 Y HE2 6.730 -49 Y C 177.150 -49 Y CA 61.030 -49 Y N 124.200 -50 G H 8.180 -50 G HA2 4.330 -50 G HA3 2.980 -50 G C 168.850 -50 G CA 44.330 -50 G N 117.700 -51 Y H 7.760 -51 Y HA 3.960 -51 Y HB2 2.240 -51 Y HB3 3.030 -51 Y HD1 6.830 -51 Y HD2 7.450 -51 Y C 175.350 -51 Y CA 60.330 -51 Y N 121.800 -52 Y H 8.330 -52 Y HA 6.320 -52 Y HB2 3.450 -52 Y HB3 3.110 -52 Y HD1 7.110 -52 Y HD2 7.450 -52 Y HE1 6.700 -52 Y HE2 6.980 -52 Y HH 10.500 -52 Y C 178.250 -52 Y CA 55.130 -52 Y N 112.500 -53 H H 8.720 -53 H HA 5.240 -53 H HB2 3.070 -53 H HB3 2.590 -53 H HD2 7.290 -53 H HE1 8.510 -53 H C 168.250 -53 H CA 55.630 -53 H N 117.100 -54 E H 8.500 -54 E HA 5.500 -54 E HB2 1.970 -54 E HB3 1.970 -54 E HG2 2.150 -54 E HG3 2.080 -54 E C 170.150 -54 E CA 54.430 -54 E N 118.000 -55 Y H 9.100 -55 Y HA 4.530 -55 Y HB2 2.890 -55 Y HB3 2.590 -55 Y HD1 6.310 -55 Y HD2 7.070 -55 Y HE1 6.120 -55 Y HE2 6.830 -55 Y C 174.350 -55 Y CA 57.430 -55 Y N 118.100 -56 T H 9.540 -56 T HA 3.920 -56 T HB 4.430 -56 T HG2 1.150 -56 T C 172.850 -56 T CA 61.430 -56 T N 120.500 -57 V H 7.590 -57 V HA 4.270 -57 V HB 1.850 -57 V HG1 1.120 -57 V HG2 0.930 -57 V C 170.950 -57 V CA 61.330 -57 V N 128.200 -58 I H 9.060 -58 I HA 3.920 -58 I HB 1.840 -58 I HG12 1.750 -58 I HG13 1.600 -58 I HG2 0.920 -58 I HD1 1.040 -58 I C 176.550 -58 I CA 62.230 -58 I N 130.100 -59 T H 8.860 -59 T HA 4.630 -59 T HB 4.080 -59 T HG2 1.180 -59 T CA 60.130 -59 T N 122.900 -60 P HA 4.280 -60 P HB2 2.330 -60 P HB3 1.940 -60 P HG2 2.000 -60 P HG3 2.000 -60 P HD2 3.930 -60 P HD3 3.770 -60 P C 179.150 -60 P CA 63.630 -61 G H 8.870 -61 G HA2 4.220 -61 G HA3 3.710 -61 G C 171.650 -61 G CA 45.230 -61 G N 112.300 -62 A H 7.750 -62 A HA 4.470 -62 A HB 1.540 -62 A C 180.650 -62 A CA 52.230 -62 A N 122.600 -63 R H 8.940 -63 R HA 4.460 -63 R HB2 2.120 -63 R HB3 1.850 -63 R HG2 1.770 -63 R HG3 1.730 -63 R HD2 3.260 -63 R HD3 3.260 -63 R HE 7.230 -63 R C 175.050 -63 R CA 56.230 -63 R N 120.000 -64 T H 7.370 -64 T HA 4.700 -64 T HB 4.580 -64 T HG2 1.210 -64 T C 170.650 -64 T CA 59.430 -64 T N 108.600 -65 R H 8.420 -65 R HA 3.700 -65 R HB2 1.500 -65 R HB3 0.620 -65 R HG2 1.140 -65 R HG3 1.010 -65 R HD2 2.690 -65 R HD3 2.830 -65 R HE 6.710 -65 R C 181.150 -65 R CA 58.530 -65 R N 116.600 -66 G H 8.360 -66 G HA2 3.930 -66 G HA3 3.900 -66 G C 175.050 -66 G CA 45.030 -66 G N 107.100 -67 T H 9.280 -67 T HA 4.100 -67 T HB 4.290 -67 T HG2 1.010 -67 T C 172.350 -67 T CA 62.430 -67 T N 111.300 -68 R H 8.530 -68 R HA 5.360 -68 R HB2 2.290 -68 R HB3 1.420 -68 R HG2 1.770 -68 R HG3 1.640 -68 R HD2 3.580 -68 R HD3 3.300 -68 R C 180.750 -68 R CA 55.230 -68 R N 121.400 -69 R H 9.200 -69 R HA 5.230 -69 R HB2 1.650 -69 R HB3 1.400 -69 R HG2 1.210 -69 R HG3 1.210 -69 R HD2 3.390 -69 R HD3 2.810 -69 R C 173.050 -69 R CA 53.630 -69 R N 123.500 -70 I H 8.900 -70 I HA 5.370 -70 I HB 1.560 -70 I HG12 1.310 -70 I HG13 0.890 -70 I HG2 0.900 -70 I HD1 1.830 -70 I C 173.150 -70 I CA 59.730 -70 I N 118.100 -71 I H 9.520 -71 I HA 5.660 -71 I HB 1.760 -71 I HG12 0.890 -71 I HG13 0.770 -71 I HG2 0.720 -71 I HD1 0.510 -71 I C 177.050 -71 I CA 57.030 -71 I N 128.700 -72 T H 9.770 -72 T HA 5.430 -72 T HB 4.690 -72 T HG2 1.390 -72 T C 174.950 -72 T CA 59.530 -72 T N 117.600 -73 G H 8.910 -73 G HA2 4.950 -73 G HA3 3.770 -73 G CA 43.530 -73 G N 107.200 -74 E H 4.980 -74 E HA 4.050 -74 E HB2 1.860 -74 E HB3 1.280 -74 E HG2 2.050 -74 E HG3 2.050 -74 E C 177.950 -74 E CA 56.830 -74 E N 114.300 -75 A H 7.910 -75 A HA 4.480 -75 A HB 1.540 -75 A C 178.150 -75 A CA 51.630 -75 A N 120.600 -76 T H 8.310 -76 T HA 3.910 -76 T HB 4.020 -76 T HG2 1.280 -76 T C 174.150 -76 T CA 64.430 -76 T N 116.300 -77 Q H 9.180 -77 Q HA 3.830 -77 Q HB2 2.180 -77 Q HB3 2.180 -77 Q HG2 2.390 -77 Q HG3 2.330 -77 Q HE21 7.340 -77 Q HE22 6.690 -77 Q C 173.950 -77 Q CA 58.230 -77 Q N 119.700 -77 Q NE2 111.500 -78 E H 7.820 -78 E HA 4.020 -78 E HB2 1.460 -78 E HB3 1.460 -78 E HG2 2.730 -78 E HG3 2.190 -78 E C 168.550 -78 E CA 55.230 -78 E N 122.500 -79 D H 6.980 -79 D HA 5.500 -79 D HB2 2.970 -79 D HB3 2.230 -79 D C 167.450 -79 D CA 51.730 -79 D N 124.000 -80 Y H 9.960 -80 Y HA 5.600 -80 Y HB2 2.960 -80 Y HB3 2.780 -80 Y HD1 6.830 -80 Y HD2 6.830 -80 Y HE1 6.880 -80 Y HE2 6.880 -80 Y C 173.650 -80 Y CA 55.630 -80 Y N 120.100 -81 Y H 9.670 -81 Y HA 5.500 -81 Y HB2 2.850 -81 Y HB3 2.660 -81 Y HD1 6.590 -81 Y HD2 6.590 -81 Y HE1 6.900 -81 Y HE2 6.900 -81 Y HH 9.280 -81 Y C 174.150 -81 Y CA 56.830 -81 Y N 121.800 -82 T H 7.950 -82 T HA 4.670 -82 T HB 3.170 -82 T HG2 0.650 -82 T C 166.150 -82 T CA 58.130 -82 T N 122.300 -83 G H 8.950 -83 G HA2 4.310 -83 G HA3 3.550 -83 G C 173.750 -83 G CA 44.430 -83 G N 113.400 -84 D H 8.300 -84 D HA 4.680 -84 D HB2 2.930 -84 D HB3 2.320 -84 D C 175.450 -84 D CA 51.730 -84 D N 122.800 -85 H H 8.970 -85 H HA 3.010 -85 H HB2 3.800 -85 H HB3 2.300 -85 H HD2 6.560 -85 H HE1 8.450 -85 H C 170.250 -85 H CA 57.930 -85 H N 119.100 -86 Y H 7.320 -86 Y HA 3.320 -86 Y HB2 3.410 -86 Y HB3 3.410 -86 Y HD1 6.690 -86 Y HD2 6.690 -86 Y HE1 6.390 -86 Y HE2 6.390 -86 Y C 171.150 -86 Y CA 57.630 -86 Y N 106.600 -87 A H 7.150 -87 A HA 4.210 -87 A HB 1.350 -87 A C 180.850 -87 A CA 54.630 -87 A N 123.100 -88 T H 9.430 -88 T HA 4.600 -88 T HB 4.030 -88 T HG2 1.180 -88 T C 169.250 -88 T CA 60.330 -88 T N 111.300 -89 F H 8.730 -89 F HA 5.550 -89 F HB2 2.750 -89 F HB3 2.560 -89 F HD1 6.850 -89 F HD2 6.850 -89 F HE1 6.990 -89 F HE2 6.990 -89 F HZ 6.900 -89 F C 174.750 -89 F CA 56.130 -89 F N 117.100 -90 S H 8.980 -90 S HA 5.110 -90 S HB2 3.780 -90 S HB3 3.510 -90 S C 171.050 -90 S CA 57.930 -90 S N 114.500 -91 L H 8.780 -91 L HA 4.560 -91 L HB2 1.980 -91 L HB3 1.980 -91 L HG 1.550 -91 L HD1 0.920 -91 L HD2 0.790 -91 L C 174.550 -91 L CA 56.930 -91 L N 128.200 -92 I H 8.780 -92 I HA 4.400 -92 I HB 1.820 -92 I HG12 1.900 -92 I HG13 1.900 -92 I HG2 0.710 -92 I HD1 0.820 -92 I C 176.050 -92 I CA 62.130 -92 I N 125.800 -93 D H 9.350 -93 D HA 4.960 -93 D HB2 3.040 -93 D HB3 2.280 -93 D C 177.150 -93 D CA 52.730 -93 D N 129.300 -94 Q H 9.420 -94 Q HA 4.240 -94 Q HB2 1.950 -94 Q HB3 1.840 -94 Q HG2 2.640 -94 Q HG3 2.530 -94 Q HE21 8.190 -94 Q HE22 6.790 -94 Q C 176.150 -94 Q CA 58.030 -94 Q N 123.200 -94 Q NE2 112.600 -95 T H 9.050 -95 T HA 4.480 -95 T HB 4.410 -95 T HG2 1.210 -95 T C 170.650 -95 T CA 62.230 -95 T N 110.100 -96 C H 7.370 -96 C HA 4.880 -96 C HB2 3.470 -96 C HB3 3.410 -96 C CA 56.630 -96 C N 121.100 - -S2 -1 0.761200536905 D -2 0.772846270351 V -3 0.812126239496 S -4 0.862186003683 G -5 0.905051515126 T -6 0.915525645466 V -7 0.901358980807 C -8 0.884317203677 L -9 0.852773507596 S -10 0.836696372294 A -11 0.827076695831 L -12 0.851352089694 P -13 0.883666510676 P -14 0.919025600641 E -15 0.93531916309 A -16 0.937061196965 T -17 0.936159463896 D -18 0.927060302384 T -19 0.92001260296 L -20 0.915886935827 N -21 0.920073154881 L -22 0.923566986254 I -23 0.904752782228 A -24 0.893226580749 S -25 0.882909487439 D -26 0.88605272183 G -27 0.837110105956 P -28 0.811495379472 F -29 0.791508318558 P -30 0.813120788225 Y -31 0.817578886976 S -32 0.831630124035 Q -33 0.842455025406 D -34 0.840704699494 G -35 0.829151047207 V -36 0.823454781784 V -37 0.850189322343 F -38 0.875944177568 Q -39 0.891656072729 N -40 0.87318724798 R -41 0.865988086226 E -42 0.873298870108 S -43 0.889635164767 V -44 0.894651984057 L -45 0.884518763958 P -46 0.874822241399 T -47 0.855127316939 Q -48 0.856639748354 S -49 0.86246796851 Y -50 0.894300940776 G -51 0.91080853986 Y -52 0.933146822836 Y -53 0.929150422346 H -54 0.917722749651 E -55 0.890052369886 Y -56 0.874790398761 T -57 0.856676612512 V -58 0.819842430388 I -59 0.791161193977 T -60 0.776812621731 P -61 0.780712421628 G -62 0.801928618551 A -63 0.832944146524 R -64 0.871371771242 T -65 0.87038967555 R -66 0.852261236572 G -67 0.862103525702 T -68 0.89254684267 R -69 0.928872548725 R -70 0.9366421152 I -71 0.92932825753 I -72 0.914627634514 T -73 0.890937470555 G -74 0.871015735087 E -75 0.853917464117 A -76 0.863958307208 T -77 0.888376239389 Q -78 0.921175442636 E -79 0.935397454351 D -80 0.939977702738 Y -81 0.93370236163 Y -82 0.918751170962 T -83 0.895007750729 G -84 0.897050499216 D -85 0.911733280759 H -86 0.931781505203 Y -87 0.924740103211 A -88 0.915665937073 T -89 0.904769847168 F -90 0.886488493282 S -91 0.851570716097 L -92 0.805921410593 I -93 0.760839157405 D -94 0.719488940137 Q -95 0.688817488874 T -96 0.674789802185 C - -pH -5.50 diff --git a/train_model/shifts/R126_bmr4084.tab b/train_model/shifts/R126_bmr4084.tab deleted file mode 100644 index 149ad9b..0000000 --- a/train_model/shifts/R126_bmr4084.tab +++ /dev/null @@ -1,964 +0,0 @@ -DATA SEQUENCE MSKSESPKEPEQLRKLFIGGLSFETTDESLRSHFEQWGTLTDCVVMRDPNTKRSRGFGFVTYATVEEVDAAMNARPHKVDGRVVEPKRAVSRE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 M HA 4.140 -1 M HB2 2.040 -1 M HB3 1.870 -1 M HG2 2.190 -1 M HG3 2.190 -1 M CA 58.100 -1 M CB 31.200 -1 M CG 36.500 -2 S H 8.380 -2 S HA 4.530 -2 S HB2 3.920 -2 S HB3 3.920 -2 S CA 58.200 -2 S CB 64.000 -2 S N 120.060 -3 K H 8.360 -3 K HA 4.410 -3 K HB2 1.870 -3 K HB3 1.800 -3 K HG2 1.460 -3 K HG3 1.460 -3 K HD2 1.690 -3 K HD3 1.690 -3 K HE2 3.000 -3 K HE3 3.000 -3 K CA 56.400 -3 K CB 33.300 -3 K CG 24.800 -3 K CD 29.000 -3 K CE 41.900 -3 K N 122.260 -4 S H 8.460 -4 S HA 4.460 -4 S HB2 3.850 -4 S HB3 3.850 -4 S CA 58.400 -4 S CB 63.800 -4 S N 117.960 -5 E H 8.420 -5 E HA 4.390 -5 E HB2 2.060 -5 E HB3 1.920 -5 E HG2 2.260 -5 E HG3 2.260 -5 E CA 56.200 -5 E CB 30.700 -5 E CG 35.900 -5 E N 123.260 -6 S H 8.420 -6 S HA 4.750 -6 S HB2 3.900 -6 S HB3 3.810 -6 S CA 56.600 -6 S CB 63.200 -6 S N 119.060 -7 P HA 4.460 -7 P HB2 2.360 -7 P HB3 1.910 -7 P HG2 2.060 -7 P HG3 2.060 -7 P HD2 3.870 -7 P HD3 3.720 -7 P CA 63.300 -7 P CB 32.200 -7 P CG 27.600 -7 P CD 50.800 -8 K H 8.490 -8 K HA 4.310 -8 K HB2 1.850 -8 K HB3 1.790 -8 K HG2 1.530 -8 K HG3 1.530 -8 K HD2 1.710 -8 K HD3 1.710 -8 K HE2 3.110 -8 K HE3 3.110 -8 K CA 56.400 -8 K CB 33.400 -8 K CG 25.000 -8 K CD 29.000 -8 K CE 43.300 -8 K N 122.060 -9 E H 8.360 -9 E HA 4.670 -9 E HB2 1.960 -9 E HB3 1.960 -9 E HG2 2.350 -9 E HG3 2.350 -9 E CA 54.500 -9 E CB 29.600 -9 E CG 35.900 -9 E N 121.660 -10 P HA 4.360 -10 P HB2 2.420 -10 P HB3 1.910 -10 P HG2 2.100 -10 P HG3 2.100 -10 P HD2 3.910 -10 P HD3 3.680 -10 P CA 63.700 -10 P CB 32.400 -10 P CG 27.700 -10 P CD 50.800 -11 E H 8.740 -11 E HA 3.740 -11 E HB2 2.030 -11 E HB3 1.960 -11 E HG2 2.190 -11 E HG3 2.190 -11 E CA 59.600 -11 E CB 29.900 -11 E CG 36.600 -11 E N 123.060 -12 Q H 8.650 -12 Q HA 4.030 -12 Q HB2 2.060 -12 Q HB3 2.060 -12 Q HG2 2.430 -12 Q HG3 2.360 -12 Q HE21 7.500 -12 Q HE22 6.870 -12 Q CA 58.400 -12 Q CB 28.200 -12 Q CG 33.600 -12 Q N 116.560 -12 Q NE2 110.900 -13 L H 7.520 -13 L HA 4.310 -13 L HB2 1.710 -13 L HB3 1.690 -13 L HG 1.680 -13 L HD1 0.990 -13 L HD2 0.910 -13 L CA 56.000 -13 L CB 42.400 -13 L CG 27.500 -13 L CD1 25.300 -13 L CD2 22.900 -13 L N 116.960 -14 R H 7.640 -14 R HA 4.460 -14 R HB2 2.620 -14 R HB3 2.620 -14 R CA 56.200 -14 R CB 31.000 -14 R N 117.360 -15 K H 7.000 -15 K HA 5.230 -15 K HB2 1.690 -15 K HB3 1.690 -15 K HG2 1.490 -15 K HG3 1.150 -15 K HD2 1.310 -15 K HD3 1.310 -15 K HE2 2.400 -15 K HE3 2.400 -15 K CA 55.400 -15 K CB 35.900 -15 K CG 24.700 -15 K CD 29.500 -15 K CE 41.200 -15 K N 120.260 -16 L H 9.650 -16 L HA 5.060 -16 L HB2 1.560 -16 L HB3 1.110 -16 L HG 1.620 -16 L HD1 0.770 -16 L HD2 0.820 -16 L CA 53.200 -16 L CB 45.000 -16 L CG 26.600 -16 L CD1 25.200 -16 L CD2 24.600 -16 L N 126.360 -17 F H 9.060 -17 F HA 4.620 -17 F HB2 3.040 -17 F HB3 2.950 -17 F CA 57.300 -17 F CB 40.700 -17 F N 123.860 -18 I H 8.520 -18 I HA 4.060 -18 I HB 1.550 -18 I HG12 1.000 -18 I HG13 0.850 -18 I HG2 0.640 -18 I HD1 0.170 -18 I CA 59.300 -18 I CB 37.000 -18 I CG1 26.600 -18 I CG2 19.700 -18 I CD1 12.600 -18 I N 127.260 -19 G H 8.000 -19 G HA2 4.480 -19 G HA3 3.790 -19 G CA 43.600 -19 G N 113.260 -20 G H 8.580 -20 G HA2 3.970 -20 G HA3 3.800 -20 G CA 46.600 -20 G N 107.760 -21 L H 7.530 -21 L HA 4.060 -21 L HB2 1.290 -21 L HB3 0.960 -21 L HG 1.340 -21 L HD1 0.510 -21 L HD2 0.670 -21 L CA 54.200 -21 L CB 42.900 -21 L CG 27.000 -21 L CD1 26.600 -21 L CD2 23.900 -21 L N 115.560 -22 S H 9.140 -22 S HA 4.160 -22 S HB2 3.960 -22 S HB3 3.960 -22 S CA 57.600 -22 S CB 63.100 -22 S N 114.960 -23 F H 9.110 -23 F HA 4.350 -23 F HB2 3.350 -23 F HB3 3.100 -23 F CA 60.300 -23 F CB 37.600 -23 F N 128.560 -24 E H 8.330 -24 E HA 4.290 -24 E HB2 2.150 -24 E HB3 1.840 -24 E HG2 2.220 -24 E HG3 2.220 -24 E CA 56.700 -24 E CB 30.000 -24 E CG 36.600 -24 E N 116.360 -25 T H 7.320 -25 T HA 4.150 -25 T HB 4.020 -25 T HG2 1.220 -25 T CA 64.900 -25 T CB 68.700 -25 T CG2 23.700 -25 T N 119.060 -26 T H 8.460 -26 T HA 4.520 -26 T HB 4.780 -26 T HG2 1.340 -26 T CA 59.300 -26 T CB 73.100 -26 T CG2 21.700 -26 T N 119.660 -27 D H 8.840 -27 D HA 3.950 -27 D HB2 2.800 -27 D HB3 2.650 -27 D CA 58.200 -27 D CB 40.000 -27 D N 120.660 -28 E H 8.470 -28 E HA 4.020 -28 E HB2 2.120 -28 E HB3 1.990 -28 E CA 60.300 -28 E CB 29.200 -28 E N 116.760 -29 S H 8.420 -29 S HA 4.340 -29 S HB2 3.910 -29 S HB3 3.910 -29 S CA 61.700 -29 S CB 62.200 -29 S N 120.760 -30 L H 8.540 -30 L HA 4.100 -30 L HB2 1.750 -30 L HB3 1.180 -30 L HG 1.540 -30 L HD1 0.610 -30 L HD2 0.970 -30 L CA 58.200 -30 L CB 42.600 -30 L CG 26.800 -30 L CD1 26.100 -30 L CD2 25.300 -30 L N 127.060 -31 R H 8.070 -31 R HA 3.890 -31 R HB2 2.270 -31 R HB3 1.920 -31 R HG2 1.460 -31 R HG3 1.460 -31 R HD2 3.460 -31 R HD3 3.130 -31 R CA 59.700 -31 R CB 30.700 -31 R CG 28.100 -31 R CD 43.300 -31 R N 121.760 -32 S H 8.360 -32 S HA 4.160 -32 S HB2 4.010 -32 S HB3 3.970 -32 S CA 61.300 -32 S CB 62.900 -32 S N 113.160 -33 H H 7.430 -33 H HA 4.440 -33 H HB2 3.320 -33 H HB3 3.160 -33 H CA 60.100 -33 H CB 29.300 -33 H N 115.260 -34 F H 8.290 -34 F HA 4.570 -34 F HB2 3.690 -34 F HB3 2.840 -34 F CA 64.200 -34 F CB 38.500 -34 F N 113.760 -35 E H 9.300 -35 E HA 4.990 -35 E HB2 2.280 -35 E HB3 2.160 -35 E HG2 2.590 -35 E HG3 2.440 -35 E CA 58.000 -35 E CB 28.700 -35 E CG 36.500 -35 E N 124.860 -36 Q H 6.980 -36 Q HA 3.760 -36 Q HB2 0.700 -36 Q HB3 0.700 -36 Q HG2 2.010 -36 Q HG3 1.600 -36 Q HE21 7.030 -36 Q HE22 6.770 -36 Q CA 58.000 -36 Q CB 27.600 -36 Q CG 34.300 -36 Q N 116.960 -36 Q NE2 110.800 -37 W H 7.050 -37 W HA 4.510 -37 W HB2 3.600 -37 W HB3 3.080 -37 W HE1 10.160 -37 W CA 61.600 -37 W CB 29.000 -37 W N 114.860 -37 W NE1 130.900 -38 G H 7.340 -38 G HA2 4.560 -38 G HA3 3.970 -38 G CA 45.500 -38 G N 105.360 -39 T H 8.670 -39 T HA 4.270 -39 T HB 4.180 -39 T HG2 1.180 -39 T CA 63.000 -39 T CB 69.900 -39 T CG2 21.500 -39 T N 117.160 -40 L H 8.870 -40 L HA 4.980 -40 L HB2 1.680 -40 L HB3 1.140 -40 L HG 1.590 -40 L HD1 0.850 -40 L HD2 0.150 -40 L CA 53.000 -40 L CB 41.800 -40 L CG 26.900 -40 L CD1 28.400 -40 L CD2 24.500 -40 L N 126.860 -41 T H 8.950 -41 T HA 4.230 -41 T CA 62.800 -41 T CB 67.700 -41 T N 117.560 -42 D H 7.530 -42 D HA 4.660 -42 D HB2 2.610 -42 D HB3 2.410 -42 D CA 54.200 -42 D CB 44.300 -42 D N 118.960 -43 C H 8.500 -43 C HA 4.880 -43 C HB2 2.810 -43 C HB3 2.680 -43 C CA 59.500 -43 C CB 26.400 -43 C N 123.960 -44 V H 8.770 -44 V HA 4.620 -44 V HB 1.810 -44 V HG1 0.890 -44 V HG2 0.890 -44 V CA 60.200 -44 V CB 36.600 -44 V CG1 21.200 -44 V CG2 21.200 -44 V N 126.960 -45 V H 8.310 -45 V HA 3.750 -45 V HB 1.840 -45 V HG1 0.580 -45 V HG2 0.710 -45 V CA 62.500 -45 V CB 33.100 -45 V CG1 22.700 -45 V CG2 20.600 -45 V N 125.760 -46 M H 8.480 -46 M HA 4.480 -46 M HB2 1.450 -46 M HB3 1.050 -46 M HG2 2.600 -46 M HG3 2.290 -46 M CA 54.800 -46 M CB 30.400 -46 M CG 33.300 -46 M N 127.160 -47 R H 8.360 -47 R HA 4.870 -47 R HB2 1.400 -47 R HB3 1.200 -47 R CA 54.300 -47 R CB 34.000 -47 R N 120.860 -48 D H 8.620 -48 D HA 4.730 -48 D HB2 3.050 -48 D HB3 2.560 -48 D CA 52.100 -48 D CB 42.900 -48 D N 125.460 -49 P HA 4.340 -49 P HB2 2.330 -49 P HB3 1.960 -49 P HG2 2.110 -49 P HG3 2.030 -49 P HD2 3.980 -49 P HD3 3.870 -49 P CA 64.600 -49 P CB 32.300 -49 P CG 27.200 -49 P CD 50.900 -50 N H 8.590 -50 N HA 4.770 -50 N HB2 2.970 -50 N HB3 2.850 -50 N HD21 7.930 -50 N HD22 7.070 -50 N CA 55.400 -50 N CB 39.500 -50 N N 115.760 -50 N ND2 114.000 -51 T H 8.330 -51 T HA 4.320 -51 T HB 4.370 -51 T HG2 1.220 -51 T CA 62.100 -51 T CB 70.700 -51 T CG2 20.900 -51 T N 109.060 -52 K H 8.120 -52 K HA 3.950 -52 K HB2 2.210 -52 K HB3 2.080 -52 K HG2 1.370 -52 K HG3 1.300 -52 K HD2 1.640 -52 K HD3 1.590 -52 K HE2 3.000 -52 K HE3 3.000 -52 K CA 58.000 -52 K CB 29.300 -52 K CG 25.200 -52 K CD 28.600 -52 K CE 42.400 -52 K N 114.860 -53 R H 7.890 -53 R HA 4.200 -53 R HB2 1.800 -53 R HB3 1.640 -53 R HG2 1.680 -53 R HG3 1.450 -53 R HD2 3.150 -53 R HD3 3.150 -53 R CA 56.300 -53 R CB 31.100 -53 R CG 27.800 -53 R CD 43.200 -53 R N 120.660 -54 S H 8.860 -54 S HA 4.210 -54 S HB2 4.040 -54 S HB3 3.850 -54 S CA 58.600 -54 S CB 63.800 -54 S N 117.160 -55 R H 9.020 -55 R HA 4.430 -55 R HB2 2.250 -55 R HB3 0.930 -55 R CA 56.100 -55 R CB 31.400 -55 R N 123.760 -56 G H 9.420 -56 G HA2 4.140 -56 G HA3 3.130 -56 G CA 45.700 -56 G N 107.660 -57 F H 7.070 -57 F HA 5.230 -57 F HB2 3.190 -57 F HB3 2.730 -57 F CA 54.900 -57 F CB 41.800 -57 F N 112.660 -58 G H 8.370 -58 G HA2 4.180 -58 G HA3 3.950 -58 G CA 45.300 -58 G N 107.060 -59 F H 8.930 -59 F HA 5.690 -59 F HB2 2.870 -59 F HB3 2.600 -59 F CA 56.500 -59 F CB 44.100 -59 F N 115.360 -60 V H 8.590 -60 V HA 4.580 -60 V HB 1.710 -60 V HG1 0.540 -60 V HG2 0.320 -60 V CA 59.500 -60 V CB 34.700 -60 V CG1 22.300 -60 V CG2 20.100 -60 V N 115.460 -61 T H 8.210 -61 T HA 5.120 -61 T HB 3.770 -61 T HG2 1.080 -61 T CA 60.900 -61 T CB 70.200 -61 T CG2 22.600 -61 T N 120.360 -62 Y H 8.410 -62 Y HA 5.380 -62 Y HB2 3.770 -62 Y HB3 2.800 -62 Y CA 58.400 -62 Y CB 42.300 -62 Y N 125.460 -63 A H 8.770 -63 A HA 4.090 -63 A HB 1.680 -63 A CA 55.300 -63 A CB 19.100 -63 A N 121.760 -64 T H 7.990 -64 T HA 4.940 -64 T HB 4.730 -64 T HG2 1.220 -64 T CA 59.100 -64 T CB 73.200 -64 T CG2 21.600 -64 T N 105.360 -65 V H 8.990 -65 V HA 3.700 -65 V HB 2.060 -65 V HG1 0.960 -65 V HG2 0.960 -65 V CA 65.700 -65 V CB 31.600 -65 V CG1 21.800 -65 V CG2 21.800 -65 V N 121.160 -66 E H 8.720 -66 E HA 4.080 -66 E HB2 2.110 -66 E HB3 1.990 -66 E HG2 2.470 -66 E HG3 2.370 -66 E CA 60.400 -66 E CB 28.900 -66 E CG 36.800 -66 E N 121.060 -67 E H 7.510 -67 E HA 3.900 -67 E HB2 2.310 -67 E HB3 1.780 -67 E HG2 2.440 -67 E HG3 2.330 -67 E CA 59.300 -67 E CB 29.200 -67 E CG 36.700 -67 E N 120.960 -68 V H 6.910 -68 V HA 3.190 -68 V HB 2.450 -68 V HG1 1.290 -68 V HG2 1.020 -68 V CA 66.400 -68 V CB 31.200 -68 V CG1 24.400 -68 V CG2 22.300 -68 V N 118.660 -69 D H 8.150 -69 D HA 4.160 -69 D HB2 2.760 -69 D HB3 2.550 -69 D CA 57.400 -69 D CB 39.900 -69 D N 119.560 -70 A H 7.760 -70 A HA 4.110 -70 A HB 1.730 -70 A CA 55.200 -70 A CB 18.200 -70 A N 123.160 -71 A H 8.140 -71 A HA 3.000 -71 A HB 1.400 -71 A CA 55.400 -71 A CB 18.200 -71 A N 121.660 -72 M H 8.720 -72 M HA 4.440 -72 M HB2 2.240 -72 M HB3 2.040 -72 M HG2 2.560 -72 M HG3 2.500 -72 M CA 56.300 -72 M CB 30.700 -72 M CG 33.100 -72 M N 118.260 -73 N H 8.060 -73 N HA 4.660 -73 N HB2 2.880 -73 N HB3 2.800 -73 N HD21 7.540 -73 N HD22 6.900 -73 N CA 54.300 -73 N CB 38.600 -73 N N 119.160 -73 N ND2 112.000 -74 A H 6.980 -74 A HA 4.360 -74 A HB 0.920 -74 A CA 51.300 -74 A CB 19.000 -74 A N 122.860 -75 R H 6.940 -75 R HA 3.710 -75 R HB2 1.860 -75 R HB3 1.860 -75 R HG2 1.840 -75 R HG3 1.840 -75 R HD2 3.370 -75 R HD3 3.370 -75 R CA 54.900 -75 R CB 30.400 -75 R CG 27.300 -75 R CD 43.600 -75 R N 117.260 -76 P HA 4.500 -76 P HB2 2.410 -76 P HB3 1.890 -76 P HG2 1.970 -76 P HG3 1.970 -76 P HD2 3.630 -76 P HD3 3.490 -76 P CA 61.800 -76 P CB 35.100 -76 P CG 31.100 -76 P CD 50.100 -77 H H 9.460 -77 H HA 4.560 -77 H HB2 2.990 -77 H HB3 2.380 -77 H CA 56.200 -77 H CB 32.100 -77 H N 121.760 -78 K H 8.510 -78 K HA 5.010 -78 K HB2 1.610 -78 K HB3 1.480 -78 K HG2 1.060 -78 K HG3 1.060 -78 K HD2 1.580 -78 K HD3 1.580 -78 K HE2 2.810 -78 K HE3 2.810 -78 K CA 54.700 -78 K CB 33.500 -78 K CG 25.400 -78 K CD 29.400 -78 K CE 41.600 -78 K N 125.560 -79 V H 8.660 -79 V HA 4.010 -79 V HB 1.760 -79 V HG1 0.760 -79 V HG2 0.190 -79 V CA 60.800 -79 V CB 33.400 -79 V CG1 21.700 -79 V CG2 21.000 -79 V N 124.460 -80 D H 9.590 -80 D HA 4.270 -80 D HB2 2.790 -80 D HB3 2.470 -80 D CA 56.000 -80 D CB 39.800 -80 D N 128.960 -81 G H 8.540 -81 G HA2 4.190 -81 G HA3 3.490 -81 G CA 45.500 -81 G N 101.960 -82 R H 7.580 -82 R HA 4.680 -82 R HB2 1.820 -82 R HB3 1.650 -82 R HG2 1.600 -82 R HG3 1.600 -82 R HD2 3.210 -82 R HD3 3.210 -82 R CA 53.200 -82 R CB 32.500 -82 R CG 26.100 -82 R CD 42.700 -82 R N 120.560 -83 V H 8.690 -83 V HA 4.530 -83 V HB 2.000 -83 V HG1 0.960 -83 V HG2 0.960 -83 V CA 63.200 -83 V CB 31.000 -83 V CG1 22.000 -83 V CG2 22.000 -83 V N 125.060 -84 V H 8.440 -84 V HA 4.730 -84 V HB 2.220 -84 V HG1 0.820 -84 V HG2 0.700 -84 V CA 59.600 -84 V CB 32.800 -84 V CG1 22.500 -84 V CG2 19.200 -84 V N 123.060 -85 E H 8.740 -85 E HA 5.120 -85 E HB2 2.020 -85 E HB3 1.820 -85 E HG2 2.190 -85 E HG3 2.150 -85 E CA 53.000 -85 E CB 31.400 -85 E CG 35.700 -85 E N 121.460 -86 P HA 5.340 -86 P HB2 2.070 -86 P HB3 1.860 -86 P HG2 2.180 -86 P HG3 1.690 -86 P HD2 4.030 -86 P HD3 3.980 -86 P CA 61.600 -86 P CB 32.800 -86 P CD 51.000 -87 K H 9.400 -87 K HA 4.700 -87 K HB2 1.920 -87 K HB3 1.790 -87 K HG2 1.520 -87 K HG3 1.520 -87 K HD2 1.660 -87 K HD3 1.660 -87 K HE2 2.890 -87 K HE3 2.890 -87 K CA 55.000 -87 K CB 36.700 -87 K CG 24.600 -87 K CD 29.300 -87 K CE 42.000 -87 K N 121.360 -88 R H 8.880 -88 R HA 4.390 -88 R HB2 2.040 -88 R HB3 1.690 -88 R HG2 1.590 -88 R HG3 1.590 -88 R HD2 3.310 -88 R HD3 3.180 -88 R CA 57.300 -88 R CB 30.300 -88 R CG 27.100 -88 R CD 43.300 -88 R N 123.160 -89 A H 8.460 -89 A HA 4.300 -89 A HB 1.490 -89 A CA 53.700 -89 A CB 18.900 -89 A N 126.560 -90 V H 7.940 -90 V HA 4.210 -90 V HB 2.060 -90 V HG1 0.890 -90 V HG2 0.890 -90 V CA 61.600 -90 V CB 33.300 -90 V CG1 21.100 -90 V CG2 20.200 -90 V N 115.960 -91 S H 8.230 -91 S HA 4.460 -91 S HB2 3.850 -91 S HB3 3.850 -91 S CA 58.200 -91 S CB 64.000 -91 S N 119.160 -92 R H 8.360 -92 R HA 4.330 -92 R HB2 1.870 -92 R HB3 1.710 -92 R HG2 1.590 -92 R HG3 1.590 -92 R HD2 3.100 -92 R HD3 3.100 -92 R CA 56.200 -92 R CB 31.000 -92 R CG 26.900 -92 R CD 43.200 -92 R N 123.860 -93 E H 8.000 -93 E HA 4.110 -93 E HB2 2.030 -93 E HB3 1.860 -93 E CA 58.000 -93 E CB 31.100 -93 E N 127.560 - -S2 -1 0.0617421670182 M -2 0.0945776871773 S -3 0.149634185131 K -4 0.23870578268 S -5 0.310060775422 E -6 0.336318305536 S -7 0.314231663585 P -8 0.260175997872 K -9 0.34834262173 E -10 0.49786327141 P -11 0.805347737839 E -12 0.812484878578 Q -13 0.81017828314 L -14 0.81966675245 R -15 0.861306965703 K -16 0.872537511301 L -17 0.843980131993 F -18 0.814021992311 I -19 0.792181588152 G -20 0.768673446313 G -21 0.776930111582 L -22 0.776066239881 S -23 0.813661602224 F -24 0.821828186166 E -25 0.865803554291 T -26 0.889422011434 T -27 0.913753785962 D -28 0.900717768645 E -29 0.882335393279 S -30 0.864630375311 L -31 0.869904269084 R -32 0.886382555379 S -33 0.907152417872 H -34 0.913941255959 F -35 0.910852693376 E -36 0.897808879647 Q -37 0.879751915904 W -38 0.855217535088 G -39 0.836018240536 T -40 0.831320101607 L -41 0.82392181211 T -42 0.837593279299 D -43 0.83730252676 C -44 0.839484574966 V -45 0.810473161371 V -46 0.801807679229 M -47 0.800201929076 R -48 0.79176292311 D -49 0.726043761603 P -50 0.716586713253 N -51 0.70674331427 T -52 0.744345224171 K -53 0.63114029515 R -54 0.620591284878 S -55 0.646289280164 R -56 0.788693162197 G -57 0.865987839897 F -58 0.877654675571 G -59 0.898448966396 F -60 0.898453290897 V -61 0.89354748279 T -62 0.883975416778 Y -63 0.88288205498 A -64 0.893822215812 T -65 0.897216856805 V -66 0.906142239897 E -67 0.913297526057 E -68 0.919940690183 V -69 0.919203771915 D -70 0.895330050389 A -71 0.86531358988 A -72 0.768695401379 M -73 0.744407360381 N -74 0.742787523784 A -75 0.807387637981 R -76 0.830848605906 P -77 0.83416812322 H -78 0.850166776597 K -79 0.853974424878 V -80 0.866689328792 D -81 0.848429998437 G -82 0.852506048939 R -83 0.849660200172 V -84 0.872086043314 V -85 0.878429151378 E -86 0.875776051895 P -87 0.81611677198 K -88 0.714789910268 R -89 0.604961412459 A -90 0.508574986487 V -91 0.403710101942 S -92 0.323879673535 R -93 0.280007645662 E - -pH -5.70 diff --git a/train_model/shifts/R127_bmr4840.tab b/train_model/shifts/R127_bmr4840.tab deleted file mode 100644 index cf5fd6b..0000000 --- a/train_model/shifts/R127_bmr4840.tab +++ /dev/null @@ -1,1205 +0,0 @@ -DATA SEQUENCE RVLLLGGAGTQAVKLAEKLGIPQISTGELFRRNIEEGTKLGVEAKRYLDAGDLVSDLTNELVDDRLNNPDAANGFILDGYPRSVEQAKALHEMLERRGTDIDAVLEFRVSEEVLLERLKGRGRADDTDDVILNRMKVYRDETAPLLEYYRDQLKTVDAVGTMDEVFARALRALGK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -2 R H 9.730 -2 R HA 4.300 -2 R HB2 1.850 -2 R HB3 1.850 -2 R N 123.180 -2 R CA 55.830 -2 R CB 29.830 -3 V H 8.480 -3 V HA 5.260 -3 V HB 2.080 -3 V HG1 0.850 -3 V HG2 0.920 -3 V N 124.080 -3 V CA 60.430 -3 V CB 36.130 -4 L H 8.210 -4 L HA 5.390 -4 L HB2 1.680 -4 L HB3 1.680 -4 L HG 1.650 -4 L HD1 0.850 -4 L HD2 1.050 -4 L N 124.280 -4 L CA 53.030 -4 L CB 44.930 -5 L H 8.350 -5 L HA 5.330 -5 L HB2 2.000 -5 L HB3 2.000 -5 L HG 1.310 -5 L HD1 0.930 -5 L HD2 0.870 -5 L N 120.080 -5 L CA 53.330 -5 L CB 43.330 -6 L H 9.330 -6 L HA 5.070 -6 L HB2 1.680 -6 L HB3 1.590 -6 L HG 1.490 -6 L HD1 1.020 -6 L HD2 0.750 -6 L N 122.380 -6 L CA 53.330 -7 G H 8.550 -10 G CA 45.430 -11 A H 8.030 -11 A N 121.380 -11 A CA 53.130 -12 G H 8.420 -15 T CA 66.130 -15 T CB 68.930 -16 Q H 7.790 -16 Q HE21 6.550 -16 Q HE22 7.220 -16 Q N 118.280 -16 Q NE2 108.300 -16 Q CA 57.530 -16 Q CB 26.930 -17 A H 8.930 -17 A HA 3.900 -17 A HB 1.510 -17 A N 120.980 -17 A CA 56.130 -17 A CB 18.130 -18 V H 7.040 -18 V HA 3.650 -18 V HB 2.180 -18 V HG1 1.150 -18 V HG2 1.010 -18 V N 113.680 -18 V CA 66.030 -18 V CB 32.130 -19 K H 7.380 -19 K HA 4.000 -19 K HB2 1.560 -19 K HB3 1.480 -19 K HG2 1.190 -19 K N 119.080 -19 K CA 59.330 -19 K CB 31.930 -20 L H 9.330 -20 L HA 4.200 -20 L HB2 2.150 -20 L HB3 2.150 -20 L N 120.380 -20 L CA 58.330 -20 L CB 42.830 -21 A H 8.290 -21 A HA 4.060 -21 A HB 1.740 -21 A N 122.580 -21 A CA 55.830 -21 A CB 18.430 -22 E H 7.780 -22 E HA 4.110 -22 E HB2 2.250 -22 E HB3 2.150 -22 E N 115.780 -22 E CA 58.930 -22 E CB 29.530 -23 K H 7.850 -23 K HA 4.330 -23 K N 118.080 -23 K CA 57.530 -23 K CB 32.630 -24 L H 8.650 -24 L HA 4.380 -24 L HB2 1.890 -24 L HB3 1.890 -24 L HG 1.630 -24 L HD1 0.870 -24 L HD2 0.870 -24 L N 115.580 -24 L CA 55.430 -25 G H 8.600 -25 G HA2 4.020 -25 G HA3 4.000 -25 G N 109.280 -25 G CA 47.030 -26 I H 7.660 -26 I HA 4.860 -26 I CA 57.730 -26 I CB 39.330 -27 P CA 62.730 -27 P CB 32.330 -28 Q H 8.380 -28 Q HA 5.110 -28 Q HB2 2.100 -28 Q HB3 2.060 -28 Q HG2 2.390 -28 Q HE21 6.760 -28 Q HE22 7.330 -28 Q N 118.180 -28 Q NE2 111.200 -28 Q CA 54.130 -28 Q CB 28.630 -29 I H 9.450 -29 I HA 4.250 -29 I HB 1.830 -29 I N 127.080 -29 I CA 61.030 -29 I CB 39.930 -30 S H 8.270 -30 S HA 5.670 -30 S HB2 4.010 -30 S HB3 4.080 -30 S N 121.280 -30 S CA 55.130 -31 T H 8.470 -31 T N 117.680 -31 T CA 66.630 -32 G H 8.740 -32 G HA2 4.080 -32 G HA3 3.950 -32 G N 108.480 -32 G CA 47.530 -33 E H 7.410 -33 E HA 4.360 -33 E HB2 2.140 -33 E HB3 2.180 -33 E HG2 2.420 -33 E HG3 2.420 -33 E N 121.580 -33 E CA 58.330 -33 E CB 29.530 -34 L H 8.070 -34 L HA 4.170 -34 L HB2 1.750 -34 L HB3 1.750 -34 L HG 1.470 -34 L HD1 0.710 -34 L HD2 0.710 -34 L N 119.480 -34 L CA 57.830 -34 L CB 41.830 -35 F H 8.550 -35 F HA 4.230 -35 F HB2 3.330 -35 F HB3 3.120 -35 F HD1 7.240 -35 F HD2 7.240 -35 F N 118.880 -35 F CA 61.630 -35 F CB 38.130 -36 R H 7.940 -36 R HA 4.030 -36 R HB2 2.000 -36 R HB3 2.110 -36 R N 118.080 -36 R CA 60.230 -36 R CB 29.930 -37 R H 8.800 -37 R HA 4.180 -37 R HB2 1.940 -37 R HB3 2.050 -37 R HG2 1.760 -37 R HG3 1.760 -37 R N 117.280 -37 R CA 59.330 -37 R CB 29.730 -38 N H 7.600 -38 N HA 4.420 -38 N HB2 2.860 -38 N HB3 2.860 -38 N HD21 7.690 -38 N HD22 8.000 -38 N N 115.380 -38 N ND2 116.100 -38 N CA 57.730 -38 N CB 38.630 -39 I H 8.430 -39 I HA 3.580 -39 I HB 2.040 -39 I HG12 0.970 -39 I HG13 0.880 -39 I HD1 1.280 -39 I N 119.380 -39 I CA 66.230 -39 I CB 38.030 -40 E H 8.700 -40 E HA 4.100 -40 E HB2 2.010 -40 E N 120.680 -40 E CA 59.630 -40 E CB 29.630 -41 E H 8.150 -41 E HA 4.310 -41 E HB2 2.100 -41 E HB3 2.120 -41 E N 115.080 -41 E CA 57.030 -42 G H 7.880 -42 G HA2 3.980 -42 G HA3 3.890 -42 G N 108.780 -42 G CA 46.630 -43 T H 7.860 -43 T HA 4.400 -43 T HB 4.910 -43 T HG2 1.470 -43 T N 109.080 -43 T CA 60.930 -43 T CB 70.530 -44 K H 8.810 -44 K HA 4.090 -44 K N 121.280 -44 K CA 60.330 -44 K CB 32.130 -45 L H 8.300 -45 L HA 4.200 -45 L HB2 1.670 -45 L HB3 1.670 -45 L HG 1.280 -45 L HD1 0.900 -45 L N 116.180 -45 L CA 57.330 -46 G H 8.240 -46 G HA2 3.650 -46 G HA3 3.520 -46 G N 107.880 -46 G CA 46.630 -47 V H 8.740 -47 V HA 3.690 -47 V HB 2.230 -47 V HG1 1.020 -47 V HG2 1.090 -47 V N 120.880 -47 V CA 66.530 -47 V CB 31.730 -48 E H 7.490 -48 E HA 4.220 -48 E HB2 2.520 -48 E HB3 2.270 -48 E N 119.080 -48 E CA 59.030 -48 E CB 29.530 -49 A H 8.540 -49 A HA 4.190 -49 A HB 1.540 -49 A N 119.380 -49 A CA 55.530 -49 A CB 18.630 -50 K H 8.480 -50 K HA 3.890 -50 K HB2 2.030 -50 K HB3 2.000 -50 K N 117.080 -50 K CA 59.330 -50 K CB 32.730 -51 R H 7.420 -51 R HA 4.100 -51 R HB2 1.830 -51 R HB3 1.830 -51 R HG2 1.700 -51 R N 116.680 -51 R CA 59.530 -51 R CB 29.930 -52 Y H 7.300 -52 Y HA 4.250 -52 Y HB2 2.970 -52 Y HB3 2.970 -52 Y HD1 7.360 -52 Y HD2 7.360 -52 Y HE1 6.890 -52 Y HE2 6.890 -52 Y N 116.680 -52 Y CA 61.830 -52 Y CB 38.130 -53 L H 8.060 -53 L HA 4.240 -53 L HB2 1.820 -53 L HB3 1.820 -53 L HG 1.660 -53 L HD1 0.900 -53 L N 119.280 -53 L CA 58.430 -53 L CB 41.430 -54 D H 9.180 -54 D HA 4.470 -54 D HB2 2.810 -54 D HB3 2.700 -54 D N 120.080 -54 D CA 56.930 -54 D CB 39.930 -55 A H 7.210 -55 A HA 4.490 -55 A HB 1.590 -55 A N 119.180 -55 A CA 52.030 -56 G H 7.960 -56 G HA2 4.230 -56 G HA3 3.890 -56 G N 106.580 -56 G CA 45.530 -57 D H 8.070 -57 D HA 5.000 -57 D HB2 2.990 -57 D HB3 2.720 -57 D N 120.080 -57 D CA 52.830 -57 D CB 43.830 -58 L H 8.200 -58 L HA 4.320 -58 L HB2 1.570 -58 L HB3 1.470 -58 L HG 1.760 -58 L HD2 0.980 -58 L N 119.280 -58 L CA 54.130 -58 L CB 42.330 -59 V H 8.150 -59 V HA 3.610 -59 V HB 1.830 -59 V HG1 0.950 -59 V HG2 0.790 -61 S CA 61.930 -61 S CB 62.930 -62 D H 8.740 -62 D HA 4.500 -62 D HB2 2.810 -62 D HB3 2.660 -62 D N 117.280 -62 D CA 56.930 -62 D CB 39.530 -63 L H 7.240 -63 L HA 4.280 -63 L HB2 1.700 -63 L N 120.880 -63 L CA 57.730 -63 L CB 41.730 -64 T H 7.810 -64 T HA 3.750 -64 T HB 4.400 -64 T HG2 1.370 -64 T N 115.180 -64 T CB 67.630 -65 N H 8.330 -65 N HA 4.230 -65 N HB2 2.830 -65 N HB3 3.200 -65 N HD21 6.740 -65 N HD22 7.830 -65 N N 117.880 -65 N ND2 113.700 -65 N CA 56.330 -65 N CB 37.330 -66 E H 7.640 -66 E HA 4.080 -66 E N 118.480 -66 E CA 59.530 -66 E CB 29.530 -67 L H 8.130 -67 L HA 3.910 -67 L HB2 1.890 -67 L N 120.280 -67 L CA 58.630 -67 L CB 42.430 -68 V H 7.850 -68 V HA 3.070 -68 V HB 1.620 -68 V HG1 0.490 -68 V HG2 -0.050 -68 V N 120.980 -68 V CA 67.430 -68 V CB 31.230 -69 D H 8.220 -69 D HA 4.290 -69 D HB2 2.950 -69 D HB3 2.720 -69 D N 119.580 -69 D CA 57.630 -69 D CB 41.530 -70 D H 7.800 -70 D HA 4.330 -70 D HB2 2.590 -70 D HB3 2.790 -70 D N 113.780 -70 D CA 57.030 -70 D CB 42.430 -71 R H 7.640 -71 R HA 4.270 -71 R HB2 2.140 -71 R HB3 1.890 -71 R N 120.380 -71 R CA 57.030 -71 R CB 28.630 -72 L H 8.090 -72 L HA 3.940 -72 L HB2 1.670 -72 L HB3 1.670 -72 L HG 1.650 -72 L HD1 0.500 -72 L HD2 0.170 -72 L N 117.780 -72 L CA 55.730 -72 L CB 40.230 -73 N H 7.480 -73 N HA 4.870 -73 N HB2 3.040 -73 N HB3 3.040 -73 N HD21 7.020 -73 N HD22 7.680 -73 N N 115.480 -73 N ND2 113.600 -73 N CA 52.730 -73 N CB 38.630 -74 N H 7.500 -74 N HA 4.880 -74 N HB2 3.070 -74 N HB3 2.920 -74 N HD21 7.050 -74 N HD22 7.630 -74 N ND2 114.200 -74 N CA 52.030 -74 N CB 39.330 -75 P CA 64.930 -75 P CB 32.030 -76 D H 8.990 -76 D HA 4.370 -76 D HB2 2.930 -76 D HB3 2.810 -76 D N 118.380 -76 D CA 55.830 -76 D CB 38.430 -77 A H 7.940 -77 A HA 5.020 -77 A HB 1.540 -77 A N 123.580 -77 A CA 51.530 -77 A CB 18.130 -78 A H 7.700 -78 A HA 4.190 -78 A HB 1.610 -78 A N 122.380 -78 A CA 55.430 -78 A CB 18.730 -79 N H 8.430 -79 N HA 5.090 -79 N HB2 3.080 -79 N HB3 2.780 -79 N HD21 6.970 -79 N HD22 7.710 -79 N N 112.280 -79 N ND2 114.500 -79 N CA 52.430 -80 G H 7.420 -80 G HA2 4.830 -80 G HA3 3.140 -80 G N 106.580 -80 G CA 44.530 -81 F H 8.230 -81 F HA 5.080 -81 F HB2 2.900 -81 F HB3 3.700 -81 F HD1 7.140 -81 F HD2 7.140 -81 F HE1 7.250 -81 F HE2 7.250 -81 F HZ 6.910 -81 F N 110.080 -81 F CA 57.130 -81 F CB 39.930 -82 I H 8.700 -82 I HA 5.150 -82 I HB 1.850 -82 I N 118.380 -82 I CA 59.630 -82 I CB 40.330 -83 L H 9.280 -83 L HA 5.500 -83 L HB2 1.910 -83 L HB3 1.910 -83 L HG 1.870 -83 L HD1 0.910 -83 L HD2 0.890 -83 L N 129.480 -83 L CA 54.430 -83 L CB 45.730 -84 D H 8.640 -84 D HA 5.260 -84 D HB2 2.710 -84 D HB3 2.500 -84 D N 121.580 -84 D CA 53.130 -85 G H 8.930 -85 G HA2 4.710 -85 G HA3 3.800 -85 G N 112.680 -85 G CA 45.330 -86 Y H 7.500 -86 Y HA 4.360 -86 Y HB2 3.140 -86 Y HB3 2.470 -86 Y HD1 7.020 -86 Y HD2 7.020 -86 Y HE1 6.810 -86 Y HE2 6.810 -86 Y CA 55.130 -86 Y CB 42.330 -87 P CA 62.230 -87 P CB 35.630 -88 R H 8.830 -88 R HA 4.600 -88 R HB2 1.820 -88 R N 115.180 -88 R CA 55.030 -88 R CB 30.830 -89 S H 7.450 -89 S HA 4.900 -89 S HB2 4.390 -89 S HB3 3.950 -89 S N 111.080 -89 S CA 55.330 -89 S CB 66.830 -90 V H 9.530 -90 V HB 1.990 -90 V HG1 0.970 -90 V HG2 0.880 -90 V N 123.280 -90 V CA 66.230 -90 V CB 30.930 -91 E H 8.610 -91 E HA 3.990 -91 E HB2 2.120 -91 E HB3 2.000 -91 E N 120.080 -91 E CA 60.730 -91 E CB 28.530 -92 Q H 7.670 -92 Q HA 4.200 -92 Q HB2 2.900 -92 Q HB3 2.540 -92 Q HE21 7.020 -92 Q HE22 7.350 -92 Q N 119.080 -92 Q NE2 109.600 -92 Q CA 58.630 -92 Q CB 28.230 -93 A H 8.060 -93 A HA 3.880 -93 A HB 0.910 -93 A N 124.780 -93 A CA 55.330 -93 A CB 17.830 -94 K H 8.330 -94 K HA 4.170 -94 K HB2 1.860 -94 K HB3 1.980 -94 K N 119.480 -94 K CA 60.030 -94 K CB 32.330 -95 A H 7.710 -95 A HA 4.300 -95 A HB 1.590 -95 A N 123.480 -95 A CA 55.430 -95 A CB 18.930 -96 L H 9.010 -96 L HA 4.560 -96 L N 121.680 -96 L CA 57.530 -96 L CB 40.430 -97 H H 8.480 -97 H N 117.780 -97 H CA 59.930 -97 H CB 28.530 -98 E H 8.120 -98 E HA 4.300 -98 E HB2 2.280 -98 E N 118.480 -98 E CA 59.730 -98 E CB 29.330 -99 M H 8.360 -99 M HA 4.100 -99 M HB2 2.090 -99 M HB3 1.920 -99 M N 118.480 -99 M CA 59.130 -99 M CB 32.730 -100 L H 8.180 -100 L HA 4.170 -100 L N 119.180 -100 L CA 57.030 -100 L CB 39.830 -101 E H 8.940 -101 E HA 4.190 -101 E HB2 2.110 -101 E HB3 2.110 -101 E HG2 2.270 -101 E N 124.880 -101 E CA 60.130 -101 E CB 29.130 -102 R H 7.900 -102 R HA 4.200 -102 R HB2 1.960 -102 R HB3 1.960 -102 R N 118.680 -102 R CA 59.130 -102 R CB 30.430 -103 R H 7.250 -103 R HA 4.500 -103 R HB2 1.760 -103 R HB3 1.760 -103 R N 116.380 -103 R CA 55.430 -104 G H 8.110 -104 G HA2 4.140 -104 G HA3 4.040 -104 G N 108.680 -104 G CA 46.130 -105 T H 8.060 -105 T HA 4.850 -105 T HB 4.000 -105 T HG2 1.080 -105 T N 113.780 -105 T CA 59.630 -105 T CB 70.530 -106 D H 8.620 -106 D HA 4.820 -106 D HB2 2.810 -106 D HB3 2.670 -106 D N 116.580 -106 D CA 52.830 -106 D CB 42.830 -107 I H 9.270 -107 I HA 3.870 -107 I N 119.380 -107 I CA 59.430 -107 I CB 37.830 -108 D H 9.180 -108 D HA 4.860 -108 D HB2 2.610 -108 D HB3 2.750 -108 D N 123.880 -108 D CA 56.330 -108 D CB 43.930 -109 A H 7.580 -109 A HA 4.840 -109 A HB 1.290 -109 A N 117.580 -109 A CA 51.630 -109 A CB 22.630 -110 V H 7.980 -110 V HA 4.650 -110 V HB 1.680 -110 V HG1 0.450 -110 V HG2 0.600 -110 V N 121.680 -110 V CA 60.830 -110 V CB 33.630 -111 L H 8.970 -111 L HA 5.140 -111 L HB2 1.860 -111 L HB3 1.860 -111 L HG 1.040 -111 L HD2 0.930 -111 L N 126.080 -111 L CA 52.930 -111 L CB 42.830 -112 E H 8.610 -112 E HA 4.940 -112 E HB2 2.270 -112 E N 124.080 -112 E CA 54.130 -112 E CB 30.930 -113 F H 9.230 -113 F HA 4.850 -113 F HB2 3.150 -113 F HB3 2.750 -113 F HD1 7.280 -113 F HD2 7.280 -113 F HE1 7.160 -113 F HE2 7.160 -113 F N 128.880 -113 F CA 57.530 -113 F CB 38.230 -114 R H 8.870 -114 R HA 4.700 -114 R N 124.880 -114 R CA 55.430 -114 R CB 31.930 -115 V H 8.540 -115 V HA 4.370 -115 V HB 1.980 -115 V HG1 0.990 -115 V HG2 0.990 -115 V N 123.780 -115 V CA 60.430 -115 V CB 34.630 -116 S H 7.460 -116 S HA 4.470 -116 S HB2 4.080 -116 S HB3 3.960 -116 S N 119.580 -116 S CA 57.930 -116 S CB 64.530 -117 E H 9.240 -117 E HA 4.340 -117 E HB2 2.180 -117 E HB3 2.080 -117 E HG2 2.440 -117 E HG3 2.440 -117 E N 123.080 -117 E CA 60.830 -117 E CB 29.630 -118 E H 8.990 -118 E HA 4.100 -118 E HB2 2.100 -118 E HB3 2.150 -118 E HG2 2.440 -118 E HG3 2.440 -118 E N 116.280 -118 E CA 60.130 -118 E CB 28.830 -119 V H 7.310 -119 V HA 3.880 -119 V HB 2.150 -119 V HG1 1.100 -119 V HG2 0.990 -119 V N 120.280 -119 V CA 65.530 -119 V CB 31.630 -120 L H 8.190 -120 L HA 3.950 -120 L HB2 1.750 -120 L N 120.980 -120 L CA 58.230 -120 L CB 41.630 -121 L H 8.380 -121 L HA 4.030 -121 L HB2 1.760 -121 L HB3 1.760 -121 L HG 1.730 -121 L HD1 1.000 -121 L HD2 0.910 -121 L N 117.380 -121 L CA 58.630 -121 L CB 41.930 -122 E H 7.380 -122 E HA 4.080 -122 E HB2 2.270 -122 E HG2 2.370 -122 E HG3 2.470 -122 E N 116.980 -122 E CA 59.330 -122 E CB 29.630 -123 R H 8.300 -123 R HA 4.190 -123 R N 118.280 -123 R CA 58.830 -123 R CB 30.730 -124 L H 8.420 -124 L HA 4.230 -124 L N 118.380 -124 L CA 56.930 -124 L CB 42.130 -125 K H 8.200 -125 K HA 4.210 -125 K HB2 1.960 -125 K N 119.580 -125 K CA 58.730 -126 G H 8.140 -126 G HA2 4.100 -126 G HA3 4.040 -126 G N 106.880 -126 G CA 45.730 -127 R H 7.740 -127 R N 118.880 -127 R CA 56.330 -128 G H 8.030 -128 G N 107.880 -128 G CA 45.530 -129 R H 8.460 -129 R N 120.480 -129 R CA 55.930 -129 R CB 30.730 -130 A H 8.590 -130 A HA 4.330 -130 A HB 1.500 -130 A N 124.680 -130 A CA 53.730 -130 A CB 18.730 -131 D H 8.310 -131 D HA 4.700 -131 D HB2 2.790 -131 D N 115.280 -131 D CA 53.830 -131 D CB 40.430 -132 D H 7.790 -132 D HA 4.850 -132 D HB2 2.750 -132 D HB3 2.750 -132 D N 120.380 -132 D CA 54.430 -132 D CB 41.130 -133 T H 7.740 -133 T HA 4.520 -133 T N 110.880 -133 T CA 61.030 -133 T CB 70.530 -134 D H 8.780 -134 D HA 4.320 -134 D HB2 2.750 -134 D HB3 2.750 -134 D N 120.680 -134 D CA 57.630 -134 D CB 40.030 -135 D H 8.460 -135 D HA 4.410 -135 D HB2 2.670 -135 D HB3 2.770 -135 D N 115.780 -135 D CA 57.130 -135 D CB 40.330 -136 V H 7.550 -136 V HA 3.840 -136 V HB 2.330 -136 V HG1 1.190 -136 V HG2 1.080 -136 V N 120.580 -136 V CA 66.130 -136 V CB 32.030 -137 I H 8.000 -137 I HA 3.710 -137 I N 121.080 -137 I CA 65.030 -137 I CB 37.430 -138 L H 8.650 -138 L HA 4.200 -138 L HB2 2.000 -138 L HG 1.630 -138 L HD2 1.000 -138 L N 119.380 -138 L CA 58.330 -138 L CB 41.230 -139 N H 8.170 -139 N HA 4.650 -139 N HB2 3.040 -139 N HB3 2.960 -139 N HD21 7.000 -139 N HD22 7.780 -139 N N 118.380 -139 N ND2 115.300 -139 N CA 56.830 -139 N CB 38.430 -140 R H 8.170 -140 R HA 4.190 -140 R N 119.580 -140 R CA 59.530 -140 R CB 29.830 -141 M H 8.240 -141 M HA 4.380 -141 M HB2 2.390 -141 M N 119.280 -141 M CA 59.030 -141 M CB 32.630 -142 K H 7.950 -142 K HA 4.130 -142 K HB2 2.200 -142 K HB3 2.200 -142 K N 121.580 -142 K CA 60.130 -142 K CB 31.930 -143 V H 8.070 -143 V HA 3.900 -143 V HB 2.240 -143 V HG1 1.210 -143 V HG2 1.100 -143 V N 118.580 -143 V CA 66.530 -143 V CB 31.630 -144 Y H 7.870 -144 Y HA 4.420 -144 Y HB2 3.340 -144 Y HB3 3.340 -144 Y HD1 7.230 -144 Y HD2 7.230 -144 Y HE1 6.860 -144 Y HE2 6.860 -144 Y N 118.580 -144 Y CA 61.530 -144 Y CB 37.830 -145 R H 8.400 -145 R HA 3.780 -145 R HB2 2.250 -145 R HB3 2.110 -145 R HG2 1.810 -145 R N 121.580 -145 R CA 60.030 -145 R CB 29.930 -146 D H 8.490 -146 D HA 4.530 -146 D HB2 2.940 -146 D HB3 2.770 -146 D N 119.580 -146 D CA 57.130 -146 D CB 40.330 -147 E H 8.500 -147 E HA 4.230 -147 E HB2 2.140 -147 E HB3 2.240 -147 E HG2 2.590 -147 E N 117.480 -147 E CA 58.530 -147 E CB 30.330 -148 T H 7.870 -148 T HA 3.770 -148 T HB 4.080 -148 T N 111.980 -148 T CA 64.630 -149 A H 7.860 -149 A HA 4.250 -149 A HB 1.650 -149 A CA 57.330 -150 P CA 65.530 -150 P CB 31.530 -151 L H 7.450 -151 L HA 4.100 -151 L N 117.780 -151 L CA 57.430 -151 L CB 42.030 -152 L H 7.940 -152 L HA 3.990 -152 L N 117.880 -152 L CA 57.930 -152 L CB 39.730 -153 E H 7.130 -153 E HA 4.180 -153 E HB2 2.110 -153 E N 114.580 -153 E CA 58.730 -153 E CB 29.830 -154 Y H 7.890 -154 Y HA 3.920 -154 Y HB2 3.020 -154 Y HB3 2.740 -154 Y HD1 6.020 -154 Y HD2 6.020 -154 Y HE1 6.450 -154 Y HE2 6.450 -154 Y N 121.680 -154 Y CA 62.330 -154 Y CB 38.630 -155 Y H 8.050 -155 Y HA 4.910 -155 Y HB2 2.630 -155 Y HB3 2.610 -155 Y HD1 7.250 -155 Y HD2 7.250 -155 Y HE1 6.730 -155 Y HE2 6.730 -155 Y N 114.280 -155 Y CA 58.130 -155 Y CB 37.630 -156 R H 7.020 -156 R HA 4.020 -156 R HB2 2.200 -156 R HB3 1.940 -156 R HG2 1.740 -156 R HG3 1.740 -156 R HD2 3.320 -156 R HD3 3.320 -156 R N 119.380 -156 R CA 60.530 -156 R CB 32.130 -157 D H 8.730 -157 D HA 4.630 -157 D HB2 2.590 -157 D HB3 2.790 -157 D N 116.380 -157 D CA 56.730 -157 D CB 39.930 -158 Q H 8.060 -158 Q HA 4.600 -158 Q HB2 2.100 -158 Q HB3 2.250 -158 Q HG2 2.430 -158 Q HE21 6.640 -158 Q HE22 7.450 -158 Q N 116.780 -158 Q NE2 110.300 -158 Q CA 56.630 -158 Q CB 29.930 -159 L H 7.350 -159 L HA 4.800 -159 L HB2 1.890 -159 L HB3 1.890 -159 L HG 1.630 -159 L HD1 0.960 -159 L HD2 0.960 -159 L N 123.180 -159 L CA 56.230 -159 L CB 43.730 -160 K H 9.390 -160 K HA 4.800 -160 K N 126.180 -160 K CA 54.030 -160 K CB 34.830 -161 T H 8.550 -161 T HA 4.820 -161 T HB 3.950 -161 T HG2 1.210 -161 T N 117.780 -161 T CA 62.630 -161 T CB 69.830 -162 V H 9.120 -162 V HA 4.060 -162 V HB 1.500 -162 V HG1 0.560 -162 V N 126.080 -162 V CA 60.530 -162 V CB 34.530 -163 D H 8.560 -163 D HA 4.640 -163 D HB2 2.700 -163 D HB3 2.790 -163 D N 126.380 -163 D CA 54.230 -163 D CB 39.930 -164 A H 8.730 -164 A HA 4.710 -164 A HB 1.500 -164 A N 130.480 -164 A CA 50.630 -164 A CB 18.530 -165 V H 8.110 -165 V HA 4.060 -165 V HB 2.460 -165 V HG1 1.190 -165 V N 120.680 -165 V CA 63.330 -166 G H 7.860 -166 G HA2 4.400 -166 G HA3 4.090 -166 G N 114.580 -166 G CA 44.130 -167 T H 9.030 -167 T HA 4.530 -167 T N 111.280 -167 T CA 61.430 -167 T CB 70.630 -168 M H 9.050 -168 M N 119.080 -168 M CA 59.130 -168 M CB 32.830 -169 D H 8.260 -169 D HA 4.710 -169 D HB2 2.610 -169 D HB3 2.790 -169 D N 117.080 -169 D CA 57.530 -169 D CB 40.730 -170 E H 7.890 -170 E HA 4.170 -170 E N 122.880 -170 E CA 59.330 -170 E CB 29.830 -171 V H 8.470 -171 V HA 3.450 -171 V HB 2.070 -171 V HG1 0.950 -171 V HG2 0.950 -171 V N 119.580 -171 V CA 67.330 -171 V CB 31.730 -172 F H 8.150 -172 F HA 4.650 -172 F HB2 3.180 -172 F HB3 3.180 -172 F HD1 7.510 -172 F HD2 7.510 -172 F HE1 7.210 -172 F HE2 7.210 -172 F HZ 7.080 -172 F N 120.780 -172 F CA 60.630 -172 F CB 39.430 -173 A H 7.710 -173 A HA 3.900 -173 A HB 1.600 -173 A N 118.780 -173 A CA 55.130 -173 A CB 17.630 -174 R H 7.840 -174 R HA 4.010 -174 R HB2 2.100 -174 R HB3 2.000 -174 R HG2 1.820 -174 R HG3 1.820 -174 R HD2 3.210 -174 R HD3 3.210 -174 R N 116.980 -174 R CA 59.530 -174 R CB 30.930 -175 A H 8.770 -175 A HA 3.910 -175 A HB 1.550 -175 A N 124.880 -175 A CA 55.030 -175 A CB 17.630 -176 L H 8.240 -176 L HA 3.730 -176 L HB2 1.530 -176 L HB3 1.530 -176 L HG 1.280 -176 L HD1 0.590 -176 L HD2 0.490 -176 L N 116.080 -176 L CA 58.030 -176 L CB 40.930 -177 R H 7.840 -177 R HA 4.240 -177 R HB2 1.970 -177 R HG2 1.820 -177 R N 117.480 -177 R CA 59.130 -177 R CB 29.830 -178 A H 7.950 -178 A HA 4.170 -178 A HB 1.430 -178 A N 122.680 -178 A CA 54.630 -178 A CB 18.130 -179 L H 7.400 -179 L HA 4.230 -179 L HB2 2.020 -179 L HB3 1.900 -179 L HG 1.620 -179 L HD1 0.870 -179 L HD2 0.760 -179 L N 114.280 -179 L CA 54.530 -180 G H 7.950 -180 G HA2 4.110 -180 G HA3 3.920 -180 G N 107.280 -180 G CA 45.730 -181 K H 7.810 -181 K HA 4.360 -181 K HB2 1.960 -181 K HB3 1.570 - -S2 -4 0.920426283259 L -5 0.921302747053 L -7 0.921177001122 G -53 0.848389738229 L -70 0.918609751141 D -73 0.76508457857 N -112 0.873876312455 E -123 0.806775436054 R -147 0.808569248002 E -157 0.896323109709 D -161 0.814688852088 T -163 0.763722671715 D -165 0.600059896488 V - -pH -5.00 diff --git a/train_model/shifts/R128_bmr4336.tab b/train_model/shifts/R128_bmr4336.tab deleted file mode 100644 index 8c94c4d..0000000 --- a/train_model/shifts/R128_bmr4336.tab +++ /dev/null @@ -1,1383 +0,0 @@ -DATA SEQUENCE SNVLDGLKYAPSHEWVKHEGSVATIGITDHAQDHLGEVVFVELPEPGVSVTKGKGFGAVESVKATSDVNSPISGEVIEVNTGLTGKPGLINSSPYEDGWMIKIKPTSPDELESLLGAKEYTKFCEEEDAAH - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 S H 7.260 -1 S HA 3.430 -1 S CA 57.520 -1 S N 125.640 -2 N H 10.600 -2 N HA 5.040 -2 N HB2 2.850 -2 N HB3 2.950 -2 N HD21 6.890 -2 N HD22 7.810 -2 N CA 53.320 -2 N CB 39.620 -2 N N 121.340 -2 N ND2 112.600 -3 V H 9.160 -3 V HA 3.950 -3 V HB 1.950 -3 V HG1 0.950 -3 V HG2 0.950 -3 V CA 63.220 -3 V CB 34.720 -3 V CG1 22.120 -3 V CG2 21.620 -3 V N 129.440 -4 L H 6.630 -4 L HA 4.520 -4 L HB2 1.290 -4 L HB3 0.970 -4 L HG 0.670 -4 L HD1 0.350 -4 L HD2 0.550 -4 L CA 53.720 -4 L CB 42.120 -4 L CG 26.420 -4 L CD1 25.320 -4 L CD2 22.220 -4 L N 125.240 -5 D H 8.950 -5 D HA 4.600 -5 D HB2 2.640 -5 D HB3 2.640 -5 D CA 55.720 -5 D CB 41.020 -5 D N 124.840 -6 G H 8.670 -6 G HA2 4.060 -6 G HA3 3.940 -6 G CA 45.520 -6 G N 108.940 -7 L H 6.580 -7 L HA 4.710 -7 L HB2 1.350 -7 L HB3 1.050 -7 L HG 1.270 -7 L HD1 0.590 -7 L HD2 0.310 -7 L CA 53.320 -7 L CB 42.620 -7 L CG 27.220 -7 L CD1 23.320 -7 L CD2 25.320 -7 L N 118.640 -8 K H 7.720 -8 K HA 5.070 -8 K HB2 1.500 -8 K HB3 1.500 -8 K HG2 1.510 -8 K HG3 1.510 -8 K HD2 1.760 -8 K HD3 1.760 -8 K HE2 2.970 -8 K HE3 2.970 -8 K CA 53.320 -8 K CB 35.820 -8 K CG 24.420 -8 K CD 28.520 -8 K CE 42.020 -8 K N 115.940 -9 Y H 9.240 -9 Y HA 5.200 -9 Y HB2 2.230 -9 Y HB3 2.230 -9 Y CA 57.320 -9 Y CB 42.620 -9 Y N 117.240 -10 A H 8.890 -10 A HA 5.120 -10 A HB 1.530 -10 A CA 48.020 -10 A CB 20.720 -10 A N 123.540 -11 P HA 3.560 -11 P HB2 1.730 -11 P HB3 1.730 -11 P HG2 1.970 -11 P HG3 1.970 -11 P HD2 3.810 -11 P HD3 3.700 -11 P CA 64.420 -11 P CB 31.620 -11 P CG 27.020 -11 P CD 50.630 -12 S H 6.680 -12 S HA 4.310 -12 S HB2 3.530 -12 S HB3 3.530 -12 S CA 56.920 -12 S CB 60.920 -12 S N 103.740 -13 H H 8.080 -13 H HA 4.430 -13 H HB2 3.980 -13 H HB3 3.680 -13 H HD2 7.170 -13 H HE1 8.360 -13 H CA 59.320 -13 H CB 27.120 -13 H CD2 118.220 -13 H CE1 134.920 -13 H N 108.840 -14 E H 7.050 -14 E HA 5.440 -14 E HB2 2.050 -14 E HB3 2.050 -14 E HG2 3.020 -14 E HG3 1.970 -14 E CA 56.420 -14 E CB 30.220 -14 E CG 37.720 -14 E N 116.940 -15 W H 8.330 -15 W HA 5.600 -15 W HB2 3.030 -15 W HB3 2.880 -15 W HD1 6.680 -15 W HE3 7.190 -15 W HZ3 6.480 -15 W CA 52.820 -15 W CB 35.120 -15 W CD1 129.760 -15 W CE3 123.420 -15 W CZ3 127.220 -15 W N 116.640 -16 V H 8.920 -16 V HA 5.430 -16 V HB 1.730 -16 V HG1 0.770 -16 V HG2 0.770 -16 V CA 58.920 -16 V CB 35.320 -16 V CG1 20.420 -16 V CG2 22.720 -16 V N 114.340 -17 K H 9.550 -17 K HA 4.870 -17 K HB2 2.110 -17 K HB3 2.110 -17 K HG2 1.350 -17 K HG3 1.170 -17 K HD2 1.610 -17 K HD3 1.610 -17 K HE2 2.830 -17 K HE3 2.830 -17 K CA 54.420 -17 K CB 36.120 -17 K CG 25.220 -17 K CD 29.320 -17 K CE 41.820 -17 K N 130.540 -18 H H 9.480 -18 H HA 4.990 -18 H HB2 3.300 -18 H HB3 2.740 -18 H HD2 6.750 -18 H HE1 8.290 -18 H CA 55.420 -18 H CB 31.720 -18 H CD2 117.120 -18 H CE1 134.820 -18 H N 129.640 -19 E H 8.560 -19 E HA 4.500 -19 E HB2 2.040 -19 E HB3 2.040 -19 E HG2 2.800 -19 E HG3 2.800 -19 E CA 55.120 -19 E CB 36.120 -19 E CG 39.420 -19 E N 128.740 -20 G H 8.170 -20 G HA2 4.100 -20 G HA3 3.520 -20 G CA 47.020 -20 G N 113.940 -21 S H 8.650 -21 S HA 4.550 -21 S HB2 3.990 -21 S HB3 3.990 -21 S CA 58.420 -21 S CB 63.520 -21 S N 121.140 -22 V H 7.460 -22 V HA 4.780 -22 V HB 1.920 -22 V HG1 0.810 -22 V CA 60.520 -22 V CB 35.220 -22 V CG1 21.020 -22 V N 118.440 -23 A H 9.130 -23 A HA 5.600 -23 A HB 1.070 -23 A CA 49.620 -23 A CB 21.620 -23 A N 127.740 -24 T H 8.760 -24 T HA 4.970 -24 T HB 4.130 -24 T HG2 1.410 -24 T CA 62.620 -24 T CB 69.920 -24 T CG2 22.420 -24 T N 121.440 -25 I H 8.730 -25 I HA 4.610 -25 I HB 1.300 -25 I HG12 1.300 -25 I HG13 1.300 -25 I HG2 0.850 -25 I HD1 0.590 -25 I CA 59.120 -25 I CB 42.720 -25 I CG1 28.220 -25 I CG2 17.120 -25 I CD1 14.620 -25 I N 126.940 -26 G H 5.990 -26 G HA2 3.870 -26 G HA3 3.840 -26 G CA 44.320 -26 G N 114.440 -27 I H 9.830 -27 I HA 5.620 -27 I HB 2.250 -27 I HG12 0.970 -27 I HG13 0.970 -27 I HG2 0.960 -27 I HD1 0.760 -27 I CA 59.720 -27 I CB 39.820 -27 I CG1 21.120 -27 I CG2 18.420 -27 I CD1 14.120 -27 I N 113.540 -28 T H 8.010 -28 T HA 4.420 -28 T HB 5.530 -28 T HG2 1.760 -28 T CA 61.220 -28 T CB 71.520 -28 T CG2 23.220 -28 T N 107.240 -29 D H 7.590 -29 D HA 4.810 -29 D HB2 2.930 -29 D HB3 3.410 -29 D CA 57.020 -29 D CB 40.820 -29 D N 116.640 -30 H H 9.070 -30 H HA 4.440 -30 H HB2 3.470 -30 H HB3 3.130 -30 H HD2 6.950 -30 H CA 59.220 -30 H CB 29.720 -30 H CD2 118.320 -30 H N 118.640 -31 A H 7.740 -31 A HA 4.370 -31 A HB 1.940 -31 A CA 55.120 -31 A CB 18.520 -31 A N 120.340 -32 Q H 8.350 -32 Q HA 4.020 -32 Q HB2 2.870 -32 Q HB3 2.870 -32 Q HG2 3.660 -32 Q HG3 3.660 -32 Q HE21 8.060 -32 Q HE22 6.750 -32 Q CA 58.920 -32 Q CB 31.020 -32 Q CG 31.020 -32 Q N 116.740 -32 Q NE2 110.600 -33 D H 8.370 -33 D HA 4.070 -33 D HB2 2.840 -33 D HB3 2.650 -33 D CA 56.320 -33 D CB 41.920 -33 D N 121.040 -34 H H 7.750 -34 H HA 4.110 -34 H HB2 3.130 -34 H HB3 2.950 -34 H HE1 8.400 -34 H CA 57.920 -34 H CB 28.620 -34 H CE1 135.220 -34 H N 114.040 -35 L H 8.400 -35 L HA 3.880 -35 L HB2 1.950 -35 L HB3 1.430 -35 L HG 1.620 -35 L HD1 0.770 -35 L HD2 0.700 -35 L CA 58.220 -35 L CB 43.520 -35 L CG 26.720 -35 L CD1 24.520 -35 L CD2 25.720 -35 L N 122.940 -36 G H 7.660 -36 G HA2 4.260 -36 G HA3 3.710 -36 G CA 43.620 -36 G N 106.240 -37 E H 8.050 -37 E HA 3.920 -37 E HB2 2.270 -37 E HB3 1.910 -37 E HG2 2.270 -37 E HG3 1.990 -37 E CA 57.020 -37 E CB 29.020 -37 E CG 35.220 -37 E N 119.040 -38 V H 9.570 -38 V HA 3.760 -38 V HB 1.960 -38 V HG1 0.960 -38 V HG2 0.880 -38 V CA 64.320 -38 V CB 31.320 -38 V CG1 22.520 -38 V CG2 23.320 -38 V N 131.140 -39 V H 9.090 -39 V HA 4.490 -39 V HB 2.270 -39 V HG1 0.870 -39 V HG2 0.710 -39 V CA 60.820 -39 V CB 33.020 -39 V CG1 21.120 -39 V CG2 18.120 -39 V N 119.440 -40 F H 7.980 -40 F HA 4.800 -40 F HB2 3.310 -40 F HB3 2.740 -40 F HD1 7.160 -40 F HD2 7.160 -40 F HE1 7.310 -40 F HE2 7.310 -40 F HZ 7.280 -40 F CA 58.620 -40 F CB 42.020 -40 F CD1 130.320 -40 F CD2 130.320 -40 F CE1 130.320 -40 F CE2 130.320 -40 F CZ 128.820 -40 F N 123.040 -41 V H 7.550 -41 V HA 4.570 -41 V HB 1.650 -41 V HG1 0.810 -41 V CA 59.520 -41 V CB 34.620 -41 V CG1 21.320 -41 V N 124.740 -42 E H 8.670 -42 E HA 4.370 -42 E HB2 1.990 -42 E HB3 1.930 -42 E HG2 2.240 -42 E HG3 2.240 -42 E CA 55.020 -42 E CB 31.220 -42 E CG 35.120 -42 E N 127.240 -43 L H 8.300 -43 L HA 4.900 -43 L HB2 1.600 -43 L HB3 1.440 -43 L HG 1.590 -43 L HD1 0.880 -43 L HD2 0.770 -43 L CA 51.120 -43 L CB 43.620 -43 L CG 26.520 -43 L CD1 23.220 -43 L CD2 25.620 -43 L N 124.640 -44 P HA 4.850 -44 P HB2 2.510 -44 P HB3 2.120 -44 P HG2 1.850 -44 P HG3 1.640 -44 P HD2 3.440 -44 P HD3 3.440 -44 P CA 61.820 -44 P CB 32.120 -44 P CG 26.620 -44 P CD 48.920 -45 E H 7.780 -45 E HA 4.670 -45 E HB2 2.090 -45 E HB3 1.780 -45 E HG2 2.370 -45 E HG3 2.370 -45 E CA 53.620 -45 E CB 29.820 -45 E CG 35.720 -45 E N 116.840 -46 P CA 63.520 -47 G H 8.760 -47 G HA2 4.480 -47 G HA3 3.760 -47 G CA 44.520 -47 G N 111.740 -48 V H 7.200 -48 V HA 4.400 -48 V HB 2.350 -48 V HG1 1.120 -48 V HG2 1.060 -48 V CA 61.520 -48 V CB 33.020 -48 V CG1 20.020 -48 V CG2 20.620 -48 V N 116.740 -49 S H 8.560 -49 S HA 5.240 -49 S HB2 3.840 -49 S HB3 3.780 -49 S CA 58.220 -49 S CB 64.120 -49 S N 118.540 -50 V H 9.170 -50 V HA 4.690 -50 V HB 2.380 -50 V HG1 0.610 -50 V HG2 0.600 -50 V CA 59.220 -50 V CB 33.520 -50 V CG1 19.020 -50 V CG2 21.720 -50 V N 117.440 -51 T H 9.190 -51 T HA 4.400 -51 T HB 3.630 -51 T HG2 1.230 -51 T CA 61.520 -51 T CB 71.620 -51 T CG2 21.120 -51 T N 121.240 -52 K H 7.840 -52 K CA 57.620 -52 K N 127.140 -53 G H 9.130 -53 G HA2 4.110 -53 G HA3 3.770 -53 G CA 44.820 -53 G N 115.240 -54 K H 8.190 -54 K HA 4.700 -54 K HB2 1.930 -54 K HB3 1.870 -54 K HG2 1.360 -54 K HG3 1.360 -54 K HD2 1.640 -54 K HD3 1.640 -54 K HE2 2.990 -54 K HE3 2.990 -54 K CA 54.120 -54 K CB 34.220 -54 K CG 24.420 -54 K CD 28.320 -54 K CE 42.020 -54 K N 120.140 -55 G H 8.950 -55 G HA2 4.420 -55 G HA3 3.710 -55 G CA 46.320 -55 G N 115.540 -56 F H 8.800 -56 F HA 5.180 -56 F HB2 3.240 -56 F HB3 2.830 -56 F HD1 7.090 -56 F HD2 7.090 -56 F HE1 6.960 -56 F HE2 6.960 -56 F HZ 6.860 -56 F CA 55.820 -56 F CB 41.220 -56 F CD1 132.120 -56 F CD2 132.120 -56 F CE1 130.920 -56 F CE2 130.920 -56 F CZ 128.220 -56 F N 119.140 -57 G H 7.090 -57 G HA2 4.120 -57 G HA3 3.850 -57 G CA 44.520 -57 G N 110.840 -58 A H 8.660 -58 A HA 5.190 -58 A HB 1.330 -58 A CA 52.120 -58 A CB 22.020 -58 A N 123.440 -59 V H 8.880 -59 V HA 4.890 -59 V HB 1.910 -59 V HG1 0.910 -59 V CA 59.320 -59 V CB 35.320 -59 V CG1 21.220 -59 V N 114.440 -60 E H 8.780 -60 E HA 5.290 -60 E HB2 2.220 -60 E HB3 2.000 -60 E HG2 2.280 -60 E HG3 2.450 -60 E CA 54.420 -60 E CB 32.420 -60 E CG 34.120 -60 E N 123.940 -61 S H 9.840 -61 S HA 5.570 -61 S HB2 4.260 -61 S HB3 3.380 -61 S CA 55.120 -61 S CB 67.020 -61 S N 124.940 -62 V H 8.910 -62 V HA 4.010 -62 V HB 2.260 -62 V HG1 1.060 -62 V HG2 1.070 -62 V CA 64.520 -62 V CB 31.520 -62 V CG1 19.720 -62 V CG2 21.420 -62 V N 115.040 -63 K H 7.900 -63 K HA 4.580 -63 K HB2 1.940 -63 K HB3 1.650 -63 K HG2 1.110 -63 K HG3 1.110 -63 K HD2 1.450 -63 K HD3 1.450 -63 K HE2 2.920 -63 K HE3 2.920 -63 K CA 56.420 -63 K CB 34.420 -63 K CG 23.320 -63 K CD 30.320 -63 K CE 40.920 -63 K N 117.640 -64 A H 7.840 -64 A HA 4.650 -64 A HB 1.230 -64 A CA 52.120 -64 A CB 22.520 -64 A N 123.040 -65 T H 8.240 -65 T HA 5.180 -65 T HB 3.960 -65 T HG2 1.140 -65 T CA 61.520 -65 T CB 70.720 -65 T CG2 21.120 -65 T N 114.740 -66 S H 9.020 -66 S HA 4.830 -66 S HB2 3.770 -66 S HB3 3.410 -66 S CA 57.620 -66 S CB 66.320 -66 S N 120.740 -67 D H 8.700 -67 D HA 4.900 -67 D HB2 2.540 -67 D HB3 2.410 -67 D CA 55.620 -67 D CB 41.220 -67 D N 125.240 -68 V H 7.810 -68 V HA 3.610 -68 V HB 0.800 -68 V HG1 0.640 -68 V HG2 0.420 -68 V CA 62.120 -68 V CB 31.820 -68 V CG1 24.620 -68 V CG2 20.920 -68 V N 121.340 -69 N H 8.870 -69 N HA 4.870 -69 N HB2 2.270 -69 N HB3 1.770 -69 N HD21 6.840 -69 N HD22 6.770 -69 N CA 51.120 -69 N CB 39.820 -69 N N 126.440 -69 N ND2 109.450 -70 S H 8.380 -70 S HA 4.650 -70 S HB2 3.990 -70 S HB3 3.760 -70 S CA 57.020 -70 S CB 64.320 -70 S N 116.840 -71 P HA 4.290 -71 P HB2 2.230 -71 P HB3 1.580 -71 P HG2 1.850 -71 P HG3 1.650 -71 P HD2 4.230 -71 P HD3 3.610 -71 P CA 64.420 -71 P CB 33.020 -71 P CG 27.520 -71 P CD 50.920 -72 I H 6.520 -72 I HA 4.380 -72 I HB 2.200 -72 I HG12 1.050 -72 I HG13 1.050 -72 I HG2 0.720 -72 I HD1 0.590 -72 I CA 58.620 -72 I CB 42.320 -72 I CG1 24.820 -72 I CG2 19.520 -72 I CD1 13.720 -72 I N 100.940 -73 S H 11.040 -73 S HA 4.630 -73 S HB2 4.010 -73 S HB3 4.010 -73 S CA 57.920 -73 S CB 64.520 -73 S N 120.740 -74 G H 8.490 -74 G HA2 4.400 -74 G HA3 4.300 -74 G CA 46.720 -74 G N 111.640 -75 E H 7.780 -75 E HA 4.870 -75 E HB2 1.990 -75 E HB3 1.880 -75 E HG2 2.100 -75 E HG3 2.100 -75 E CA 54.420 -75 E CG 35.620 -75 E N 120.140 -76 V H 9.320 -76 V HA 3.900 -76 V HB 2.260 -76 V HG1 0.790 -76 V HG2 0.710 -76 V CA 64.720 -76 V CB 31.620 -76 V CG1 23.220 -76 V CG2 22.520 -76 V N 125.440 -77 I H 9.390 -77 I HA 4.570 -77 I HB 1.880 -77 I HG12 1.400 -77 I HG13 0.950 -77 I HG2 0.970 -77 I HD1 0.830 -77 I CA 61.720 -77 I CB 39.020 -77 I CG1 26.420 -77 I CG2 17.720 -77 I CD1 13.820 -77 I N 127.540 -78 E H 7.810 -78 E HA 4.690 -78 E HB2 2.050 -78 E HB3 1.950 -78 E HG2 2.430 -78 E HG3 2.070 -78 E CA 55.820 -78 E CB 34.420 -78 E CG 35.820 -78 E N 119.940 -79 V H 9.070 -79 V HA 4.960 -79 V HB 2.030 -79 V HG1 0.880 -79 V HG2 0.820 -79 V CA 59.620 -79 V CB 34.920 -79 V CG1 21.520 -79 V CG2 19.520 -79 V N 119.940 -80 N H 7.640 -80 N HA 4.120 -80 N HB2 2.430 -80 N HB3 2.430 -80 N HD21 5.680 -80 N HD22 7.470 -80 N CA 51.320 -80 N CB 35.820 -80 N N 122.540 -80 N ND2 108.800 -81 T H 7.950 -81 T HA 3.930 -81 T HB 4.380 -81 T HG2 1.330 -81 T CA 64.220 -81 T CB 68.220 -81 T CG2 22.020 -81 T N 118.840 -82 G H 8.370 -82 G HA2 4.010 -82 G HA3 3.780 -82 G CA 46.120 -82 G N 110.740 -83 L H 7.300 -83 L HA 3.900 -83 L HB2 1.630 -83 L HB3 1.400 -83 L HG 1.440 -83 L HD1 0.930 -83 L HD2 0.780 -83 L CA 55.720 -83 L CB 41.820 -83 L CG 26.520 -83 L CD1 26.320 -83 L CD2 23.720 -83 L N 118.940 -84 T H 7.400 -84 T HA 3.980 -84 T HB 4.230 -84 T HG2 1.260 -84 T CA 65.020 -84 T CB 68.320 -84 T CG2 21.320 -84 T N 111.640 -85 G H 7.530 -85 G HA2 4.280 -85 G HA3 3.780 -85 G CA 45.020 -85 G N 107.340 -86 K H 7.430 -86 K HA 4.720 -86 K HB2 1.870 -86 K HB3 1.870 -86 K HG2 1.340 -86 K HG3 1.340 -86 K HD2 1.650 -86 K HD3 1.650 -86 K HE2 2.990 -86 K HE3 2.990 -86 K CA 54.220 -86 K CB 34.020 -86 K CG 25.220 -86 K CD 28.520 -86 K CE 42.020 -86 K N 120.840 -87 P HA 4.270 -87 P HB2 2.090 -87 P HB3 1.740 -87 P HG2 1.940 -87 P HG3 1.940 -87 P HD2 3.610 -87 P HD3 3.260 -87 P CA 65.120 -87 P CB 30.820 -87 P CG 26.820 -87 P CD 49.620 -88 G H 8.340 -88 G HA2 4.300 -88 G HA3 3.830 -88 G CA 46.120 -88 G N 103.440 -89 L H 7.880 -89 L HA 4.300 -89 L HB2 1.680 -89 L HB3 1.680 -89 L HG 1.890 -89 L HD1 0.830 -89 L HD2 0.830 -89 L CA 57.120 -89 L CB 42.620 -89 L CG 26.520 -89 L CD1 25.020 -89 L CD2 22.320 -89 L N 124.040 -90 I H 7.770 -90 I HA 3.470 -90 I HB 1.720 -90 I HG12 1.410 -90 I HG13 0.920 -90 I HD1 0.940 -90 I CA 64.920 -90 I CB 37.820 -90 I CG1 29.720 -90 I CG2 18.120 -90 I CD1 14.420 -90 I N 117.140 -91 N H 6.870 -91 N HA 4.400 -91 N HB2 2.790 -91 N HB3 2.670 -91 N HD21 8.490 -91 N HD22 7.280 -91 N CA 56.120 -91 N CB 40.720 -91 N N 109.440 -91 N ND2 109.800 -92 S H 8.040 -92 S HA 4.190 -92 S HB2 3.990 -92 S HB3 3.750 -92 S CA 59.620 -92 S CB 63.220 -92 S N 111.240 -93 S H 8.090 -93 S HA 4.910 -93 S HB2 3.930 -93 S HB3 3.690 -93 S CA 55.720 -93 S CB 62.320 -93 S N 117.940 -94 P HA 4.340 -94 P HB2 1.780 -94 P HB3 1.780 -94 P HG2 1.930 -94 P HG3 1.930 -94 P HD2 3.550 -94 P HD3 3.400 -94 P CA 65.720 -94 P CB 30.320 -94 P CG 27.120 -94 P CD 50.320 -95 Y H 7.980 -95 Y HA 4.510 -95 Y HB2 2.670 -95 Y HB3 2.500 -95 Y HE1 6.650 -95 Y HE2 6.650 -95 Y CA 57.820 -95 Y CB 39.320 -95 Y CE1 116.320 -95 Y CE2 116.320 -95 Y N 110.040 -96 E H 7.240 -96 E HA 4.750 -96 E HB2 1.930 -96 E HB3 1.930 -96 E HG2 2.170 -96 E HG3 2.120 -96 E CA 56.820 -96 E CB 36.020 -96 E CG 35.620 -96 E N 119.140 -97 D H 9.340 -97 D HA 4.850 -97 D HB2 2.600 -97 D HB3 2.960 -97 D CA 56.820 -97 D CB 41.020 -97 D N 122.440 -98 G H 9.090 -98 G HA2 3.940 -98 G HA3 3.230 -98 G CA 44.920 -98 G N 106.740 -99 W H 7.010 -99 W HA 4.310 -99 W HB2 3.310 -99 W HB3 3.490 -99 W HD1 8.130 -99 W HE1 10.390 -99 W HE3 6.520 -99 W HZ2 7.740 -99 W HZ3 7.170 -99 W HH2 6.710 -99 W CA 57.420 -99 W CB 27.920 -99 W CD1 127.620 -99 W CE3 120.120 -99 W CZ2 113.220 -99 W CZ3 123.420 -99 W CH2 122.320 -99 W N 117.640 -99 W NE1 131.600 -100 M H 8.960 -100 M HA 4.450 -100 M HB2 2.120 -100 M HB3 1.950 -100 M HG2 2.960 -100 M HG3 2.200 -100 M CA 58.420 -100 M CB 35.720 -100 M CG 33.720 -100 M N 115.240 -101 I H 7.500 -101 I HA 5.480 -101 I HB 1.770 -101 I HG12 0.970 -101 I HG13 0.350 -101 I HG2 0.760 -101 I HD1 -0.350 -101 I CA 59.020 -101 I CB 43.920 -101 I CG1 25.520 -101 I CG2 18.620 -101 I CD1 12.020 -101 I N 106.440 -102 K H 8.910 -102 K HA 5.490 -102 K HB2 1.500 -102 K HB3 1.500 -102 K HG2 1.070 -102 K HG3 1.070 -102 K HD2 1.180 -102 K HD3 1.010 -102 K HE2 1.250 -102 K HE3 1.490 -102 K CA 54.920 -102 K CB 35.820 -102 K CG 25.520 -102 K CD 29.120 -102 K CE 40.920 -102 K N 120.940 -103 I H 9.460 -103 I HA 5.410 -103 I HB 1.310 -103 I HG12 0.940 -103 I HG13 0.740 -103 I HG2 0.470 -103 I HD1 0.270 -103 I CA 57.620 -103 I CB 42.420 -103 I CG1 26.020 -103 I CG2 17.220 -103 I CD1 14.220 -103 I N 116.640 -104 K H 9.010 -104 K HA 5.190 -104 K HB2 1.870 -104 K HB3 1.750 -104 K HG2 1.310 -104 K HG3 1.310 -104 K HD2 1.670 -104 K HD3 1.670 -104 K HE2 2.930 -104 K HE3 2.930 -104 K CA 52.420 -104 K CB 33.020 -104 K CG 24.420 -104 K CD 29.320 -104 K CE 41.820 -104 K N 124.740 -105 P HA 4.680 -105 P HB2 2.200 -105 P HB3 1.850 -105 P HG2 1.950 -105 P HG3 1.950 -105 P HD2 4.160 -105 P HD3 3.700 -105 P CA 62.320 -105 P CB 32.420 -105 P CG 27.120 -105 P CD 51.220 -106 T H 7.830 -106 T HA 4.400 -106 T HB 4.260 -106 T HG2 1.200 -106 T CA 62.120 -106 T CB 69.320 -106 T CG2 22.520 -106 T N 114.040 -107 S H 9.210 -107 S HA 4.910 -107 S HB2 3.910 -107 S HB3 3.600 -107 S CA 55.420 -107 S CB 63.720 -107 S N 118.640 -108 P HA 4.040 -108 P HB2 2.150 -108 P HB3 2.040 -108 P HG2 2.090 -108 P HG3 1.900 -108 P HD2 3.820 -108 P HD3 3.400 -108 P CA 65.120 -108 P CB 31.620 -108 P CG 27.220 -108 P CD 50.120 -109 D H 8.820 -109 D HA 4.400 -109 D HB2 2.670 -109 D HB3 2.620 -109 D CA 56.420 -109 D CB 39.320 -109 D N 120.540 -110 E H 8.480 -110 E HA 4.100 -110 E HB2 2.410 -110 E HB3 2.410 -110 E HG2 2.710 -110 E HG3 2.710 -110 E CA 58.120 -110 E CG 36.520 -110 E N 120.640 -111 L H 7.730 -111 L HA 3.790 -111 L HB2 1.840 -111 L HB3 1.550 -111 L HG 1.550 -111 L HD1 0.710 -111 L HD2 0.650 -111 L CA 57.620 -111 L CB 41.920 -111 L CG 27.420 -111 L CD1 24.420 -111 L CD2 24.620 -111 L N 117.940 -112 E H 7.450 -112 E HA 4.100 -112 E HB2 2.240 -112 E HB3 2.060 -112 E HG2 2.430 -112 E HG3 2.350 -112 E CA 57.920 -112 E CB 29.020 -112 E CG 35.620 -112 E N 115.640 -113 S H 7.520 -113 S HA 4.550 -113 S HB2 4.060 -113 S HB3 3.940 -113 S CA 58.420 -113 S CB 63.820 -113 S N 111.640 -114 L H 6.970 -114 L HA 4.560 -114 L HB2 1.760 -114 L HG 1.750 -114 L HD1 0.770 -114 L HD2 0.880 -114 L CA 53.920 -114 L CB 43.020 -114 L CG 27.220 -114 L CD1 27.720 -114 L CD2 21.720 -114 L N 122.440 -115 L H 9.010 -115 L HA 4.610 -115 L HB2 1.990 -115 L HB3 1.670 -115 L HG 1.880 -115 L HD1 0.650 -115 L HD2 0.800 -115 L CA 55.620 -115 L CB 43.520 -115 L CG 27.220 -115 L CD1 24.620 -115 L CD2 22.820 -115 L N 120.940 -116 G H 8.390 -116 G HA2 4.790 -116 G HA3 4.180 -116 G CA 43.720 -116 G N 108.340 -117 A H 9.050 -117 A HA 3.950 -117 A HB 1.640 -117 A CA 56.220 -117 A CB 19.020 -117 A N 122.440 -118 K H 8.900 -118 K HA 4.070 -118 K HB2 1.930 -118 K HB3 1.820 -118 K HG2 1.600 -118 K HG3 1.470 -118 K HD2 1.730 -118 K HD3 1.730 -118 K CA 59.920 -118 K CB 32.020 -118 K CG 25.020 -118 K CD 28.820 -118 K N 119.440 -119 E H 8.410 -119 E HA 4.070 -119 E HB2 2.370 -119 E HB3 2.080 -119 E HG2 2.640 -119 E HG3 2.370 -119 E CA 60.020 -119 E CB 29.520 -119 E CG 37.220 -119 E N 120.540 -120 Y H 9.390 -120 Y HA 4.260 -120 Y HB2 2.740 -120 Y HB3 2.390 -120 Y HD1 6.170 -120 Y HD2 6.170 -120 Y HE1 6.660 -120 Y HE2 6.660 -120 Y CA 61.820 -120 Y CB 38.720 -120 Y CD1 132.620 -120 Y CD2 132.620 -120 Y CE1 116.320 -120 Y CE2 116.320 -120 Y N 123.840 -121 T H 8.490 -121 T HA 3.550 -121 T HB 4.320 -121 T HG2 1.230 -121 T CA 67.920 -121 T CB 68.420 -121 T CG2 21.120 -121 T N 118.740 -122 K H 7.300 -122 K HA 4.070 -122 K HB2 1.920 -122 K HB3 1.920 -122 K HG2 1.510 -122 K HG3 1.510 -122 K HD2 1.730 -122 K HD3 1.730 -122 K HE2 2.990 -122 K HE3 2.990 -122 K CA 58.820 -122 K CB 32.020 -122 K CG 24.320 -122 K CD 28.820 -122 K CE 42.020 -122 K N 121.540 -123 F H 8.220 -123 F HA 4.140 -123 F HB2 3.190 -123 F HB3 3.190 -123 F HD1 7.060 -123 F HD2 7.060 -123 F HE1 7.380 -123 F HE2 7.380 -123 F HZ 7.060 -123 F CA 61.420 -123 F CB 39.420 -123 F CD1 131.820 -123 F CD2 131.820 -123 F CE1 130.620 -123 F CE2 130.620 -123 F CZ 129.520 -123 F N 121.440 -124 C H 8.150 -124 C HA 3.630 -124 C HB2 2.760 -124 C HB3 2.020 -124 C CA 64.720 -124 C CB 27.020 -124 C N 117.540 -125 E H 7.650 -125 E HA 3.960 -125 E HB2 2.220 -125 E HB3 1.910 -125 E CA 59.120 -125 E CB 29.020 -125 E N 119.840 -126 E H 8.030 -126 E HA 3.970 -126 E HB2 1.990 -126 E HB3 1.990 -126 E HG2 2.430 -126 E HG3 2.200 -126 E CA 58.920 -126 E CB 29.020 -126 E CG 36.220 -126 E N 120.040 -127 E H 8.080 -127 E HA 3.860 -127 E HB2 1.900 -127 E HB3 1.720 -127 E HG2 2.010 -127 E HG3 2.010 -127 E CA 59.320 -127 E CB 29.720 -127 E CG 37.220 -127 E N 122.040 -128 D H 8.040 -128 D HA 4.500 -128 D HB2 2.820 -128 D HB3 2.820 -128 D CA 55.420 -128 D CB 39.320 -128 D N 118.240 -129 A H 7.510 -129 A HA 4.280 -129 A HB 1.410 -129 A CA 52.820 -129 A CB 18.520 -129 A N 122.140 -130 A H 7.590 -130 A HA 4.260 -130 A HB 1.390 -130 A CA 52.520 -130 A CB 18.520 -130 A N 122.440 -131 H H 7.840 -131 H HA 4.480 -131 H HB2 3.300 -131 H HB3 3.130 -131 H CA 56.620 -131 H CB 29.720 -131 H N 122.840 - -S2 -1 0.684241479623 S -2 0.703634739874 N -3 0.712804498465 V -4 0.738706542583 L -5 0.754363020829 D -6 0.803209282287 G -7 0.849256199702 L -8 0.892661141424 K -9 0.911664249007 Y -10 0.911675194914 A -11 0.907969056652 P -12 0.909939294074 S -13 0.919131849571 H -14 0.932170982745 E -15 0.945545673965 W -16 0.943821951543 V -17 0.919541528902 K -18 0.884070483048 H -19 0.844428064859 E -20 0.832923217319 G -21 0.847904423342 S -22 0.883361123995 V -23 0.908180931392 A -24 0.896367237673 T -25 0.89125663882 I -26 0.879148333191 G -27 0.894274086044 I -28 0.883392774769 T -29 0.88414891217 D -30 0.870571272422 H -31 0.87584368765 A -32 0.882925631342 Q -33 0.895628983334 D -34 0.889899291407 H -35 0.865323156389 L -36 0.847114281867 G -37 0.845043325606 E -38 0.851608383057 V -39 0.857059843587 V -40 0.844215044833 F -41 0.847143018775 V -42 0.831579343749 E -43 0.829140538082 L -44 0.794858871148 P -45 0.765781269086 E -46 0.747263870761 P -47 0.753315004105 G -48 0.793836451088 V -49 0.824106425202 S -50 0.842203328798 V -51 0.791793952279 T -52 0.773034119299 K -53 0.77328032778 G -54 0.822846281104 K -55 0.838545551847 G -56 0.84049037609 F -57 0.842852007398 G -58 0.869155208463 A -59 0.904044801451 V -60 0.920136383682 E -61 0.916062951699 S -62 0.867821318415 V -63 0.834066465758 K -64 0.812178591772 A -65 0.827482374458 T -66 0.832640977951 S -67 0.828676677749 D -68 0.775866862963 V -69 0.736476244326 N -70 0.745276032907 S -71 0.801889178976 P -72 0.865954380179 I -73 0.846204144448 S -74 0.827918160663 G -75 0.808152548654 E -76 0.813343956785 V -77 0.828316838511 I -78 0.854170229327 E -79 0.888517058177 V -80 0.877556942655 N -81 0.839932207321 T -82 0.804514478132 G -83 0.798370857975 L -84 0.799269278983 T -85 0.76884265983 G -86 0.740487436591 K -87 0.723742114055 P -88 0.761260723749 G -89 0.814631020803 L -90 0.875360889449 I -91 0.889410767561 N -92 0.854830129771 S -93 0.813392363749 S -94 0.798815308194 P -95 0.817344002964 Y -96 0.846438857721 E -97 0.853485638518 D -98 0.843647063911 G -99 0.859442059427 W -100 0.89104517467 M -101 0.935792909844 I -102 0.943279460117 K -103 0.933686058753 I -104 0.871053385508 K -105 0.787580179356 P -106 0.733228394631 T -107 0.747700076109 S -108 0.792011871068 P -109 0.840690072224 D -110 0.846349605535 E -111 0.85013861851 L -112 0.82922385081 E -113 0.79006631981 S -114 0.780302984091 L -115 0.793266971542 L -116 0.840534593819 G -117 0.866362031619 A -118 0.879422036338 K -119 0.893501281272 E -120 0.903069715008 Y -121 0.913281076848 T -122 0.911256629599 K -123 0.915101120933 F -124 0.91818001814 C -125 0.908273395379 E -126 0.891884052198 E -127 0.856927821237 E -128 0.776741261067 D -129 0.698688902962 A -130 0.626227742426 A -131 0.606435907002 H - -pH -5.50 diff --git a/train_model/shifts/R129_bmr4986.tab b/train_model/shifts/R129_bmr4986.tab deleted file mode 100644 index 0b4db02..0000000 --- a/train_model/shifts/R129_bmr4986.tab +++ /dev/null @@ -1,1841 +0,0 @@ -DATA SEQUENCE KTEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIYNKDLLPNPKTWEEIPALDKELKAKGKSALMFNLQEPYFTWPLIAADGGYAFKYENGKYDIKDVGVDNAGAKAGLTFLVDLIKNKHMNADTDYSIAEAAFNKGETAMTINGPWAWNYGVTVLPTFKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVALKSYEEELAKDPRIAATMENAQKGEIMPNIPQMSAFWYAVRTAVINAASGRQTVDEALKDAQTRITK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 K CA 56.510 -1 K CB 32.910 -1 K C 176.570 -2 T N 116.790 -2 T H 8.200 -2 T CA 62.310 -2 T CB 69.810 -2 T C 174.470 -3 E N 123.090 -3 E H 8.510 -3 E CA 56.410 -3 E CB 31.010 -3 E C 176.170 -4 E N 122.690 -4 E H 8.470 -4 E CA 56.910 -4 E CB 30.210 -4 E C 177.070 -5 G N 110.790 -5 G H 8.570 -5 G CA 45.910 -5 G C 172.370 -6 K N 119.690 -6 K H 7.700 -6 K CA 55.210 -6 K CB 35.210 -6 K C 173.670 -7 L N 119.090 -7 L H 8.400 -7 L CA 53.510 -7 L CB 46.210 -7 L C 175.370 -8 V N 125.890 -8 V H 9.980 -8 V CA 61.910 -8 V CB 33.610 -8 V C 175.970 -9 I N 128.690 -9 I H 9.140 -9 I CA 60.110 -9 I CB 40.910 -9 I C 174.770 -10 W N 127.190 -10 W H 9.030 -10 W CA 54.410 -10 W CB 33.010 -10 W C 174.270 -11 I N 122.390 -11 I H 8.710 -11 I CA 60.110 -11 I CB 41.310 -11 I C 171.070 -12 N N 122.490 -12 N H 8.830 -12 N CA 54.510 -12 N CB 40.010 -12 N C 177.470 -13 G N 106.190 -13 G H 8.140 -13 G CA 46.510 -13 G C 173.070 -14 D N 116.990 -14 D H 7.830 -14 D CA 53.210 -14 D CB 39.810 -14 D C 176.070 -15 K N 118.990 -15 K H 7.570 -15 K CA 52.910 -15 K CB 33.710 -15 K C 178.170 -16 G N 108.990 -16 G H 8.940 -16 G CA 48.610 -16 G C 175.770 -17 Y N 121.290 -17 Y H 8.260 -17 Y CA 59.710 -17 Y CB 37.510 -17 Y C 177.470 -18 N N 124.490 -18 N H 8.040 -18 N CA 56.310 -18 N CB 37.510 -18 N C 179.170 -19 G N 112.190 -19 G H 8.910 -19 G CA 47.610 -19 G C 176.170 -20 L N 122.090 -20 L H 8.250 -20 L CA 57.810 -20 L CB 41.410 -20 L C 178.770 -21 A N 121.490 -21 A H 8.020 -21 A CA 55.310 -21 A CB 17.610 -21 A C 180.670 -22 E N 120.790 -22 E H 7.770 -22 E CA 59.910 -22 E CB 28.610 -22 E C 180.270 -23 V N 123.490 -23 V H 7.780 -23 V CA 66.910 -23 V CB 31.210 -23 V C 179.570 -24 G N 106.990 -24 G H 8.630 -24 G CA 47.810 -24 G C 175.270 -25 K N 123.090 -25 K H 8.280 -25 K CA 59.410 -25 K CB 31.810 -25 K C 179.570 -26 K N 123.090 -26 K H 7.630 -26 K CA 59.910 -26 K CB 32.010 -26 K C 178.270 -27 F N 120.490 -27 F H 8.080 -27 F CA 61.610 -27 F CB 39.310 -27 F C 179.070 -28 E N 124.490 -28 E H 8.890 -28 E CA 59.310 -28 E CB 29.810 -28 E C 179.970 -29 K N 122.290 -29 K H 8.080 -29 K CA 59.510 -29 K CB 31.410 -29 K C 178.470 -30 D N 116.690 -30 D H 7.550 -30 D CA 56.710 -30 D CB 41.110 -30 D C 178.370 -31 T N 107.590 -31 T H 7.910 -31 T CA 62.910 -31 T CB 72.310 -31 T C 176.370 -32 G N 113.090 -32 G H 8.590 -32 G CA 45.610 -32 G C 173.570 -33 I N 124.590 -33 I H 7.740 -33 I CA 59.010 -33 I CB 35.810 -33 I C 173.870 -34 K N 124.990 -34 K H 7.700 -34 K CA 56.710 -34 K CB 32.810 -34 K C 175.770 -35 V N 125.090 -35 V H 8.450 -35 V CA 61.210 -35 V CB 33.010 -35 V C 175.870 -36 T N 125.490 -36 T H 9.090 -36 T CA 61.610 -36 T CB 71.110 -36 T C 172.770 -37 V N 127.790 -37 V H 8.870 -37 V CA 61.610 -37 V CB 32.310 -37 V C 175.470 -38 E N 127.290 -38 E H 9.620 -38 E CA 54.410 -38 E CB 33.210 -38 E C 173.570 -39 H N 115.690 -39 H H 8.340 -39 H CA 51.510 -39 H CB 28.710 -40 P CA 62.410 -40 P CB 30.810 -40 P C 176.870 -41 D N 121.790 -41 D H 8.220 -41 D CA 55.110 -41 D CB 41.210 -41 D C 176.570 -42 K N 119.890 -42 K H 8.740 -42 K CA 56.510 -42 K CB 29.210 -42 K C 178.470 -43 L N 120.490 -43 L H 7.450 -43 L CA 59.510 -43 L CB 40.610 -43 L C 176.070 -44 E N 124.190 -44 E H 10.470 -44 E CA 57.210 -44 E CB 25.010 -44 E C 178.870 -45 E N 121.190 -45 E H 7.350 -45 E CA 56.910 -45 E CB 30.010 -45 E C 178.270 -46 K N 120.390 -46 K H 8.100 -46 K CA 58.610 -46 K CB 33.410 -46 K C 179.170 -47 F N 117.590 -47 F H 8.600 -47 F CA 63.610 -47 F CB 36.210 -48 P CA 65.710 -48 P CB 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176.870 -182 G N 121.290 -182 G H 6.990 -182 G CA 46.610 -182 G C 174.070 -183 V N 114.690 -183 V H 6.700 -183 V CA 63.510 -183 V CB 32.610 -183 V C 173.270 -184 D N 115.090 -184 D H 7.840 -184 D CA 51.710 -184 D CB 39.910 -184 D C 176.170 -185 N N 116.690 -185 N H 6.890 -185 N CA 51.810 -185 N CB 39.510 -186 A CA 55.610 -186 A CB 18.310 -186 A C 180.470 -187 G N 109.790 -187 G H 8.350 -187 G CA 47.410 -187 G C 175.970 -188 A N 127.990 -188 A H 8.020 -188 A CA 53.910 -188 A CB 18.310 -188 A C 180.770 -189 K N 115.590 -189 K H 7.970 -189 K CA 59.710 -189 K CB 31.910 -189 K C 180.270 -190 A N 124.990 -190 A H 8.180 -190 A CA 55.810 -190 A CB 17.910 -190 A C 181.270 -191 G N 108.190 -191 G H 8.260 -191 G CA 48.010 -191 G C 174.970 -192 L N 121.590 -192 L H 8.690 -192 L CA 57.310 -192 L CB 40.110 -192 L C 178.370 -193 T N 116.790 -193 T H 8.500 -193 T CA 68.110 -193 T CB 68.710 -193 T C 175.170 -194 F N 122.390 -194 F H 7.670 -194 F CA 62.410 -194 F CB 39.310 -194 F C 177.470 -195 L N 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52.210 -241 N C 173.470 -242 Y N 122.090 -242 Y H 7.840 -242 Y CA 54.910 -242 Y CB 41.610 -242 Y C 174.370 -243 G N 107.790 -243 G H 8.530 -243 G CA 43.110 -243 G C 171.070 -244 V N 120.990 -244 V H 8.220 -244 V CA 61.510 -244 V CB 34.310 -244 V C 174.770 -245 T N 119.890 -245 T H 9.490 -245 T CA 59.110 -245 T CB 71.610 -245 T C 174.170 -246 V N 123.890 -246 V H 8.110 -246 V CA 62.310 -246 V CB 32.110 -246 V C 175.070 -247 L N 126.090 -247 L H 8.690 -247 L CA 54.610 -247 L CB 40.410 -248 P CA 62.010 -248 P CB 30.310 -248 P C 175.470 -249 T N 111.990 -249 T H 8.760 -249 T CA 61.010 -249 T CB 71.510 -249 T C 174.670 -250 F N 122.290 -250 F H 9.520 -250 F CA 57.010 -250 F CB 41.810 -250 F C 174.570 -251 K N 129.890 -251 K H 10.500 -251 K CA 57.410 -251 K CB 28.310 -251 K C 177.670 -252 G N 103.890 -252 G H 9.010 -252 G CA 45.210 -252 G C 173.870 -253 Q N 122.690 -253 Q H 8.220 -253 Q CA 52.510 -253 Q CB 29.510 -254 P CA 63.310 -254 P CB 31.510 -254 P C 178.370 -255 S N 117.890 -255 S H 7.930 -255 S CA 62.010 -255 S CB 65.010 -255 S C 173.670 -256 K N 122.590 -256 K H 7.790 -256 K CA 53.310 -256 K CB 33.210 -257 P CA 62.210 -257 P CB 31.910 -257 P C 176.870 -258 F N 118.290 -258 F H 9.270 -258 F CA 58.810 -258 F CB 40.210 -258 F C 177.970 -259 V N 122.590 -259 V H 8.750 -259 V CA 62.110 -259 V CB 34.110 -259 V C 176.170 -260 G N 115.390 -260 G H 8.650 -260 G CA 45.110 -260 G C 172.370 -261 V N 129.090 -261 V H 10.380 -261 V CA 60.410 -261 V CB 33.610 -261 V C 178.270 -262 L N 134.890 -262 L H 8.670 -262 L CA 56.710 -262 L CB 41.110 -262 L C 175.170 -263 S N 126.190 -263 S H 8.810 -263 S CA 58.810 -263 S CB 66.510 -263 S C 170.870 -264 A N 123.590 -264 A H 9.110 -264 A CA 50.110 -264 A CB 21.010 -264 A C 176.070 -265 G N 110.790 -265 G H 9.370 -265 G CA 42.910 -265 G C 170.970 -266 I N 123.590 -266 I H 10.290 -266 I CA 59.910 -266 I CB 39.810 -266 I C 175.270 -267 N N 125.890 -267 N H 8.170 -267 N CA 53.610 -267 N CB 38.910 -267 N C 177.170 -268 A N 131.290 -268 A H 8.830 -268 A CA 55.410 -268 A CB 17.910 -268 A C 178.370 -269 A N 118.490 -269 A H 8.150 -269 A CA 51.410 -269 A CB 18.610 -269 A C 178.070 -270 S N 113.990 -270 S H 7.510 -270 S CA 56.310 -270 S CB 64.610 -271 P CA 63.710 -271 P CB 31.310 -271 P C 175.970 -272 N N 119.990 -272 N H 8.770 -272 N CA 52.710 -272 N CB 40.610 -272 N C 176.270 -273 K N 119.590 -273 K H 7.820 -273 K CA 61.810 -273 K CB 31.810 -273 K C 178.870 -274 E N 118.690 -274 E H 8.800 -274 E CA 60.110 -274 E CB 28.110 -274 E C 179.770 -275 L N 121.090 -275 L H 7.460 -275 L CA 57.410 -275 L CB 42.210 -275 L C 178.370 -276 A N 120.690 -276 A H 8.310 -276 A CA 55.510 -276 A CB 17.910 -276 A C 178.570 -277 K N 118.790 -277 K H 7.810 -277 K CA 60.310 -277 K CB 32.510 -277 K C 177.270 -278 E N 119.190 -278 E H 7.600 -278 E CA 59.710 -278 E CB 29.310 -278 E C 179.270 -279 F N 118.790 -279 F H 8.410 -279 F CA 61.810 -279 F CB 38.510 -279 F C 177.570 -280 L N 120.390 -280 L H 8.360 -280 L CA 58.410 -280 L CB 40.810 -280 L C 177.070 -281 E N 113.290 -281 E H 8.410 -281 E CA 59.510 -281 E CB 29.510 -281 E C 176.970 -282 N N 109.390 -282 N H 7.740 -282 N CA 53.110 -282 N CB 39.210 -282 N C 175.170 -283 Y N 116.690 -283 Y H 7.160 -283 Y CA 59.910 -283 Y CB 38.110 -283 Y C 176.270 -284 L N 121.790 -284 L H 8.110 -284 L CA 58.110 -284 L CB 40.910 -284 L C 176.970 -285 L N 119.790 -285 L H 7.850 -285 L CA 54.610 -285 L CB 38.310 -285 L C 174.870 -286 T N 109.090 -286 T H 8.550 -286 T CA 59.010 -286 T CB 73.610 -286 T C 174.270 -287 D N 122.390 -287 D H 8.500 -287 D CA 58.610 -287 D CB 39.710 -287 D C 177.770 -288 E N 115.890 -288 E H 8.390 -288 E CA 59.410 -288 E CB 29.310 -288 E C 180.070 -289 G N 113.190 -289 G H 8.290 -289 G CA 47.010 -289 G C 175.170 -290 L N 119.790 -290 L H 8.180 -290 L CA 57.410 -290 L CB 41.510 -290 L C 179.770 -291 E N 120.790 -291 E H 7.690 -291 E CA 59.410 -291 E CB 29.110 -291 E C 178.170 -292 A N 120.290 -292 A H 7.150 -292 A CA 55.410 -292 A CB 17.710 -292 A C 180.770 -293 V N 116.590 -293 V H 7.180 -293 V CA 67.510 -293 V CB 31.710 -293 V C 177.070 -294 N N 118.090 -294 N H 8.840 -294 N CA 56.410 -294 N CB 41.410 -294 N C 176.470 -295 K N 115.890 -295 K H 8.310 -295 K CA 58.410 -295 K CB 32.310 -295 K C 177.370 -296 D N 119.190 -296 D H 7.220 -296 D CA 56.110 -296 D CB 42.310 -296 D C 175.970 -297 K N 116.190 -297 K H 7.640 -297 K CA 52.810 -297 K CB 34.710 -298 P CA 63.310 -298 P CB 31.710 -298 P C 179.470 -299 L N 124.690 -299 L H 8.800 -299 L CA 56.110 -299 L CB 44.310 -299 L C 177.270 -300 G N 106.590 -300 G H 8.240 -300 G CA 44.310 -300 G C 173.570 -301 A N 125.190 -301 A H 7.610 -301 A CA 51.610 -301 A CB 19.110 -301 A C 177.570 -302 V N 110.790 -302 V H 8.020 -302 V CA 59.510 -302 V CB 35.310 -302 V C 173.570 -303 A N 117.090 -303 A H 7.630 -303 A CA 53.110 -303 A CB 19.510 -303 A C 175.970 -304 L N 115.790 -304 L H 6.460 -304 L CA 54.510 -304 L CB 43.910 -304 L C 175.570 -305 K N 129.690 -305 K H 8.120 -305 K CA 60.710 -305 K CB 31.810 -305 K C 178.670 -306 S N 112.890 -306 S H 8.730 -306 S CA 61.610 -306 S CB 60.510 -306 S C 177.070 -307 Y N 122.890 -307 Y H 6.600 -307 Y CA 59.310 -307 Y CB 38.710 -307 Y C 177.470 -308 E N 121.690 -308 E H 8.530 -308 E CA 58.010 -308 E CB 25.810 -308 E C 177.770 -309 E N 116.290 -309 E H 7.770 -309 E CA 59.410 -309 E CB 29.110 -309 E C 178.870 -310 E N 117.990 -310 E H 6.880 -310 E CA 58.110 -310 E CB 29.110 -310 E C 179.270 -311 L N 120.990 -311 L H 8.090 -311 L CA 57.310 -311 L CB 41.810 -311 L C 179.970 -312 A N 118.890 -312 A H 8.690 -312 A CA 53.910 -312 A CB 17.210 -312 A C 176.470 -313 K N 118.290 -313 K H 7.090 -313 K CA 59.310 -313 K CB 31.910 -313 K C 178.470 -314 D N 120.490 -314 D H 8.170 -314 D CA 50.710 -314 D CB 41.310 -315 P CA 64.410 -315 P CB 32.110 -315 P C 178.970 -316 R N 117.690 -316 R H 8.360 -316 R CA 58.510 -316 R CB 29.310 -316 R C 179.970 -317 I N 122.790 -317 I H 7.370 -317 I CA 64.210 -317 I CB 36.510 -317 I C 177.970 -318 A N 121.990 -318 A H 7.730 -318 A CA 55.710 -318 A CB 17.510 -318 A C 181.270 -319 A N 119.590 -319 A H 8.130 -319 A CA 55.310 -319 A CB 18.110 -319 A C 178.670 -320 T N 115.190 -320 T H 7.400 -320 T CA 68.010 -320 T CB 69.010 -320 T C 175.370 -321 M N 119.390 -321 M H 8.080 -321 M CA 57.110 -321 M CB 31.410 -321 M C 177.170 -322 E N 121.690 -322 E H 8.140 -322 E CA 60.010 -322 E CB 28.910 -322 E C 179.170 -323 N N 115.190 -323 N H 8.260 -323 N CA 56.810 -323 N CB 39.310 -323 N C 176.970 -324 A N 120.190 -324 A H 8.090 -324 A CA 54.410 -324 A CB 18.110 -324 A C 179.670 -325 Q N 116.390 -325 Q H 8.230 -325 Q CA 58.610 -325 Q CB 28.010 -325 Q C 177.770 -326 K N 117.690 -326 K H 6.960 -326 K CA 56.310 -326 K CB 32.810 -326 K C 176.070 -327 G N 106.690 -327 G H 7.190 -327 G CA 44.610 -327 G C 172.470 -328 E N 122.690 -328 E H 8.450 -328 E CA 54.010 -328 E CB 32.610 -328 E C 176.670 -329 I N 128.790 -329 I H 9.150 -329 I CA 62.310 -329 I CB 37.010 -329 I C 177.870 -330 M N 127.990 -330 M H 8.610 -330 M CA 55.810 -330 M CB 34.310 -331 P CA 64.210 -331 P CB 31.710 -331 P C 175.870 -332 N N 121.290 -332 N H 7.670 -332 N CA 52.010 -332 N CB 38.310 -332 N C 175.270 -333 I N 107.890 -333 I H 6.280 -333 I CA 58.710 -333 I CB 37.510 -334 P CA 65.210 -334 P CB 31.410 -334 P C 178.770 -335 Q N 117.290 -335 Q H 8.270 -335 Q CA 59.610 -335 Q CB 26.510 -335 Q C 176.970 -336 M N 118.490 -336 M H 7.590 -336 M CA 56.110 -336 M CB 30.310 -336 M C 177.570 -337 S N 114.290 -337 S H 7.980 -337 S C 176.970 -338 A N 123.990 -338 A H 7.340 -338 A CA 54.710 -338 A CB 18.710 -338 A C 179.870 -339 F N 119.190 -339 F H 7.550 -339 F CA 61.810 -339 F CB 39.010 -339 F C 176.470 -340 W N 118.390 -340 W H 8.560 -340 W CA 60.110 -340 W CB 30.310 -340 W C 178.870 -341 Y N 115.790 -341 Y H 7.530 -341 Y CA 61.310 -341 Y CB 38.510 -341 Y C 178.570 -342 A N 121.990 -342 A H 8.290 -342 A CA 54.910 -342 A CB 19.310 -342 A C 180.770 -343 V N 118.690 -343 V H 8.640 -343 V CA 66.910 -343 V CB 30.710 -343 V C 176.870 -344 R N 121.390 -344 R H 8.150 -344 R CA 60.110 -344 R CB 29.910 -344 R C 178.770 -345 T N 114.290 -345 T H 7.440 -345 T CA 66.510 -345 T CB 69.310 -345 T C 174.970 -346 A N 123.090 -346 A H 7.680 -346 A CA 55.610 -346 A CB 18.810 -346 A C 179.170 -347 V N 116.290 -347 V H 8.180 -347 V CA 67.610 -347 V CB 31.010 -347 V C 178.070 -348 I N 118.590 -348 I H 7.660 -348 I CA 65.010 -348 I CB 37.510 -348 I C 180.270 -349 N N 121.290 -349 N H 8.730 -349 N CA 55.910 -349 N CB 37.210 -349 N C 177.970 -350 A N 123.090 -350 A H 8.500 -350 A CA 54.110 -350 A CB 18.010 -350 A C 181.070 -351 A N 121.290 -351 A H 9.110 -351 A CA 55.610 -351 A CB 18.010 -351 A C 178.270 -352 S N 108.390 -352 S H 7.860 -352 S CA 59.010 -352 S CB 64.510 -352 S C 175.770 -353 G N 110.190 -353 G H 7.590 -353 G CA 45.810 -353 G C 174.470 -354 R N 121.490 -354 R H 8.200 -354 R CA 58.610 -354 R CB 30.810 -354 R C 176.770 -355 Q N 113.990 -355 Q H 7.320 -355 Q CA 54.310 -355 Q CB 36.410 -355 Q C 176.070 -356 T N 112.090 -356 T H 8.530 -356 T CA 61.510 -356 T CB 70.610 -356 T C 174.970 -357 V N 121.690 -357 V H 8.710 -357 V CA 67.910 -357 V CB 31.210 -357 V C 177.170 -358 D N 115.490 -358 D H 8.100 -358 D CA 57.710 -358 D CB 41.010 -358 D C 178.870 -359 E N 118.990 -359 E H 7.580 -359 E CA 58.910 -359 E CB 30.210 -359 E C 178.570 -360 A N 121.890 -360 A H 8.670 -360 A CA 54.910 -360 A CB 18.410 -360 A C 181.470 -361 L N 116.590 -361 L H 8.060 -361 L CA 57.510 -361 L CB 39.810 -361 L C 178.870 -362 K N 121.890 -362 K H 7.680 -362 K CA 59.910 -362 K CB 31.610 -362 K C 179.870 -363 D N 120.390 -363 D H 8.100 -363 D CA 57.310 -363 D CB 40.510 -363 D C 178.870 -364 A N 121.690 -364 A H 7.720 -364 A CA 55.310 -364 A CB 17.810 -364 A C 178.370 -365 Q N 118.490 -365 Q H 8.230 -365 Q CA 60.410 -365 Q CB 27.410 -365 Q C 179.270 -366 T N 115.590 -366 T H 8.130 -366 T CA 66.210 -366 T CB 69.010 -366 T C 175.870 -367 R N 120.390 -367 R H 7.930 -367 R CA 59.010 -367 R CB 29.910 -367 R C 178.670 -368 I N 117.790 -368 I H 7.980 -368 I CA 65.010 -368 I CB 38.710 -368 I C 177.170 -369 T N 107.490 -369 T H 7.630 -369 T CA 62.610 -369 T CB 70.410 -369 T C 174.270 -370 K N 128.590 -370 K H 7.380 -370 K CA 59.010 -370 K CB 32.610 - -S2 -1 0.386321537191 K -2 0.404807405659 T -3 0.473935965496 E -4 0.582483950992 E -5 0.726904564781 G -6 0.838918373034 K -7 0.866583765633 L -8 0.875819732032 V -9 0.886822390052 I -10 0.900791777152 W -11 0.895053113095 I -12 0.846878335652 N -13 0.821460166721 G -14 0.823051761874 D -15 0.860254936374 K -16 0.883749655972 G -17 0.888652779643 Y -18 0.892675401478 N -19 0.891888907155 G -20 0.899169054089 L -21 0.909723327776 A -22 0.918890880393 E -23 0.915773546087 V -24 0.90401139538 G -25 0.901716017453 K -26 0.906710765014 K -27 0.912600088456 F -28 0.916203737092 E -29 0.909778556394 K -30 0.896235697968 D -31 0.869311006623 T -32 0.841225417844 G -33 0.82720852805 I -34 0.804101099446 K -35 0.800124592411 V -36 0.808821831287 T -37 0.832681806966 V -38 0.842099318944 E -39 0.827875398488 H -40 0.8246601541 P -41 0.84388020349 D -42 0.876479771395 K -43 0.903988487349 L -44 0.907692046101 E -45 0.910644058965 E -46 0.915047400057 K -47 0.924239470394 F -48 0.910893422412 P -49 0.899514190834 Q -50 0.872641824238 V -51 0.844333975098 A -52 0.765495591232 A -53 0.72834880373 T -54 0.716586734923 G -55 0.763149432985 D -56 0.812145374977 G -57 0.863502464552 P -58 0.905220853935 D -59 0.918035761191 I -60 0.910516459721 I -61 0.887037076947 F -62 0.884334219527 W -63 0.894002710546 A -64 0.914477565814 H -65 0.907363779799 D -66 0.890727740493 R -67 0.8831969614 F -68 0.890691885456 G -69 0.903042560513 G -70 0.904326814354 Y -71 0.894837280533 A -72 0.871697379415 Q -73 0.824385208611 S -74 0.80173596908 G -75 0.789438648128 L -76 0.798370239769 L -77 0.757751634887 A -78 0.724054603171 E -79 0.717376381425 I -80 0.757634445033 T -81 0.811276087989 P -82 0.852484110449 D -83 0.882720542678 K -84 0.905379694537 A -85 0.916762517741 F -86 0.913516044584 Q -87 0.880578969753 D -88 0.842412708684 K -89 0.833701711892 L -90 0.853181191133 Y -91 0.888523926954 P -92 0.895017313123 F -93 0.907000807236 T -94 0.903962526179 W -95 0.915641418135 D -96 0.902651898795 A -97 0.89757545362 V -98 0.858363336087 R -99 0.803371340964 Y -100 0.763385486358 N -101 0.733810905685 G -102 0.747905743921 K -103 0.770939238486 L -104 0.823913117269 I -105 0.862907797614 A -106 0.870083687608 Y -107 0.869053761678 P -108 0.86369979182 I -109 0.878247988332 A -110 0.88598264712 V -111 0.891331978385 E -112 0.894859890738 A -113 0.894653161322 L -114 0.896291524248 S -115 0.896515032151 L -116 0.890846552792 I -117 0.886431099355 Y -118 0.875240941269 N -119 0.873426379477 K -120 0.864631527104 D -121 0.820476775039 L -122 0.789856689581 L -123 0.774463728413 P -124 0.81278051042 N -130 0.96349309245 E -162 0.808758763878 A -165 0.819935696242 G -215 0.88593772439 A -243 0.889635814561 G -248 0.817266614012 P -275 0.842434783441 L -287 0.935996431794 D -290 0.896395108442 L -292 0.912383894639 A -293 0.91961985344 V -303 0.819876326515 A -321 0.920057474314 M -323 0.904078523454 N -342 0.866676157514 A -351 0.877802883937 A - -pH -7.20 diff --git a/train_model/shifts/R130_bmr5666.tab b/train_model/shifts/R130_bmr5666.tab deleted file mode 100644 index 24afe8c..0000000 --- a/train_model/shifts/R130_bmr5666.tab +++ /dev/null @@ -1,932 +0,0 @@ -DATA SEQUENCE SKGEELFTGVVPILVELDGDVNGHKFSVSGEGEGDATYGKLTLKFICTTGKLPWPTLVTTVQCFSRYHMKRHDFFKSAMPEGYVQERTISFKDDGNYKTRAEVKFEGDTLVNRIELKGIDFKEDGNILGHKLEYHNVYITADKQKNGIKANFKIRHNIEDGSVQLADHYQQNTPIGDGPVLLPDNHYLSALSKDPNEKRDHMVLLEFVTAAGI - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -2 S C 174.070 -3 K N 121.770 -3 K H 8.550 -3 K CA 56.650 -3 K C 177.860 -4 G N 109.230 -4 G H 8.230 -4 G CA 47.130 -4 G C 175.710 -5 E N 119.220 -5 E H 8.400 -5 E CA 59.360 -5 E C 178.730 -5 E CB 29.270 -6 E N 118.430 -6 E H 7.970 -6 E CA 58.190 -6 E C 177.580 -6 E CB 29.460 -7 L N 117.010 -7 L H 7.550 -7 L CA 55.770 -7 L C 176.940 -7 L CB 41.390 -8 F N 113.520 -8 F H 7.590 -8 F CA 58.010 -8 F C 176.170 -8 F CB 39.350 -9 T N 113.020 -9 T H 7.440 -9 T CA 63.770 -9 T C 173.980 -10 G N 111.160 -10 G H 8.150 -10 G CA 43.980 -10 G C 172.190 -11 V N 120.840 -11 V H 8.240 -11 V CA 63.160 -11 V CB 31.830 -12 V H 9.030 -12 V CA 59.030 -12 V CB 36.760 -13 P CA 62.600 -13 P C 174.870 -13 P CB 32.470 -14 I N 118.880 -14 I H 8.110 -14 I CA 59.290 -14 I C 175.940 -14 I CB 42.640 -15 L N 128.450 -15 L H 8.770 -15 L CA 53.970 -15 L C 174.500 -15 L CB 46.480 -16 V N 122.220 -16 V H 8.670 -16 V CA 59.910 -16 V C 174.680 -16 V CB 35.730 -17 E N 125.580 -17 E H 8.810 -17 E CA 55.390 -17 E C 173.820 -17 E CB 34.100 -18 L N 124.410 -18 L H 9.140 -18 L CA 54.280 -18 L C 173.790 -18 L CB 46.170 -19 D N 127.780 -19 D H 8.170 -19 D CA 54.080 -19 D C 174.440 -20 G N 110.080 -20 G H 8.450 -20 G CA 43.780 -20 G C 172.020 -21 D N 119.990 -21 D H 7.080 -21 D CA 53.530 -21 D C 176.300 -22 V N 123.280 -22 V H 8.640 -22 V CA 60.770 -22 V C 174.880 -22 V CB 34.280 -23 N N 127.040 -23 N H 9.080 -23 N CA 54.490 -23 N C 173.730 -24 G N 104.010 -24 G H 8.180 -24 G CA 45.710 -24 G C 174.360 -25 H N 120.620 -25 H H 8.080 -25 H CA 55.180 -25 H C 174.720 -25 H CB 29.200 -26 K N 125.750 -26 K H 8.660 -26 K CA 55.710 -26 K C 176.970 -26 K CB 33.400 -27 F N 118.160 -27 F H 8.420 -27 F CA 55.910 -27 F C 172.350 -27 F CB 41.390 -28 S N 114.120 -28 S H 7.890 -28 S CA 57.560 -28 S C 173.000 -28 S CB 65.960 -29 V N 122.180 -29 V H 9.060 -29 V CA 60.470 -29 V C 174.250 -29 V CB 37.650 -30 S N 122.080 -30 S H 8.780 -30 S CA 57.030 -30 S C 173.600 -31 G N 111.730 -31 G H 9.790 -31 G CA 45.270 -31 G C 171.500 -32 E N 116.830 -32 E H 8.130 -32 E CA 54.220 -32 E C 175.240 -33 G N 109.180 -33 G H 8.090 -33 G CA 45.980 -33 G C 172.110 -34 E N 121.380 -34 E H 8.770 -34 E CA 55.010 -34 E C 173.880 -35 G N 108.020 -35 G H 8.750 -35 G CA 43.950 -35 G C 171.440 -36 D N 121.820 -36 D H 8.920 -36 D CA 52.390 -36 D C 177.410 -36 D CB 42.870 -37 A N 129.790 -37 A H 10.710 -37 A CA 53.960 -37 A C 178.420 -37 A CB 20.540 -38 T N 115.500 -38 T H 9.030 -38 T CA 66.260 -38 T C 175.050 -38 T CB 67.910 -39 Y N 116.200 -39 Y H 7.070 -39 Y CA 58.360 -39 Y C 176.410 -40 G N 111.690 -40 G H 8.540 -40 G CA 46.710 -41 K N 117.680 -41 K H 7.830 -41 K CA 54.770 -41 K CB 37.570 -42 L N 124.850 -42 L H 8.870 -42 L CA 54.240 -42 L C 175.080 -42 L CB 46.010 -43 T N 114.630 -43 T H 8.000 -43 T CA 60.360 -43 T C 173.650 -43 T CB 70.330 -44 L N 125.010 -44 L H 8.860 -44 L CA 53.940 -44 L C 173.310 -44 L CB 50.150 -45 K N 119.820 -45 K H 7.930 -45 K CA 54.840 -45 K C 174.130 -45 K CB 35.030 -46 F N 124.130 -46 F H 8.950 -46 F CA 56.080 -46 F C 174.220 -46 F CB 42.850 -47 I N 118.120 -47 I H 9.260 -47 I CA 59.190 -47 I CB 42.040 -48 C N 125.260 -48 C H 8.870 -48 C CA 59.000 -48 C CB 27.260 -49 T N 121.650 -49 T H 8.550 -49 T CA 63.490 -49 T C 175.840 -49 T CB 67.960 -50 T N 109.890 -50 T H 8.020 -50 T CA 61.400 -50 T C 173.940 -51 G N 110.190 -51 G H 7.360 -51 G CA 45.440 -51 G C 172.070 -52 K N 125.340 -52 K H 8.430 -52 K CA 54.820 -52 K CB 33.230 -53 L H 9.470 -56 P CA 64.100 -56 P CB 31.310 -57 W H 6.080 -57 W CA 56.490 -57 W CB 32.220 -57 W NE1 132.410 -57 W HE1 10.550 -58 P CA 65.730 -58 P C 179.540 -58 P CB 32.300 -59 T N 103.060 -59 T H 7.670 -59 T CA 64.460 -59 T C 174.260 -59 T CB 68.830 -60 L N 119.130 -60 L H 7.600 -60 L CA 54.400 -60 L C 175.680 -60 L CB 43.280 -61 V N 120.710 -61 V H 6.840 -61 V CA 68.630 -61 V CB 32.210 -62 T N 104.910 -62 T H 7.790 -62 T CA 63.100 -63 T H 7.260 -68 V CA 58.460 -68 V C 175.140 -68 V CB 32.250 -69 Q N 117.030 -69 Q H 8.020 -69 Q CA 57.840 -69 Q C 175.610 -69 Q CB 26.230 -70 C N 115.520 -70 C H 7.210 -70 C CA 57.340 -70 C C 172.300 -70 C CB 27.720 -71 F N 116.890 -71 F H 7.650 -71 F CA 60.820 -71 F C 172.120 -71 F CB 38.330 -72 S N 109.890 -72 S H 6.650 -72 S CA 59.310 -72 S C 173.490 -72 S CB 64.020 -73 R N 125.270 -73 R H 8.260 -73 R CA 55.780 -73 R CB 30.070 -74 Y H 9.140 -77 H CA 58.290 -77 H CB 29.520 -78 M N 117.470 -78 M H 8.090 -78 M CA 55.020 -78 M CB 34.120 -79 K N 120.740 -79 K H 7.260 -79 K CA 60.550 -79 K C 178.320 -79 K CB 32.360 -80 R N 115.530 -80 R H 8.150 -80 R CA 57.030 -80 R C 173.730 -80 R CB 28.210 -81 H N 115.780 -81 H H 7.620 -81 H CA 55.100 -81 H C 173.760 -81 H CB 31.170 -82 D N 118.210 -82 D H 6.530 -82 D CA 52.130 -82 D C 174.990 -82 D CB 38.120 -83 F N 125.800 -83 F H 8.230 -83 F CA 60.210 -83 F C 177.340 -83 F CB 39.100 -84 F N 112.790 -84 F H 6.850 -84 F CA 59.720 -84 F C 177.460 -84 F CB 37.900 -85 K N 111.790 -85 K H 7.310 -85 K CA 59.670 -85 K C 178.870 -85 K CB 32.600 -86 S N 114.480 -86 S H 6.920 -86 S CA 60.750 -86 S C 173.990 -86 S CB 62.640 -87 A N 120.490 -87 A H 6.700 -87 A CA 51.950 -87 A CB 19.050 -88 M H 7.590 -88 M CA 52.910 -88 M CB 31.040 -89 P CA 64.210 -89 P C 176.430 -89 P CB 35.210 -90 E N 126.310 -90 E H 9.700 -90 E CA 61.690 -90 E C 177.150 -91 G N 100.160 -91 G H 8.610 -91 G CA 45.180 -91 G C 174.420 -92 Y N 111.370 -92 Y H 8.750 -92 Y CA 55.070 -92 Y C 173.030 -92 Y CB 41.390 -93 V N 120.540 -93 V H 9.550 -93 V CA 61.010 -93 V C 176.620 -93 V CB 33.400 -94 Q N 128.520 -94 Q H 9.700 -94 Q CA 55.010 -94 Q C 175.190 -95 E N 132.050 -95 E H 9.700 -95 E CA 54.990 -95 E C 175.740 -96 R N 117.800 -96 R H 8.710 -96 R CA 55.910 -96 R C 177.350 -96 R CB 34.880 -97 T N 114.640 -97 T H 8.180 -97 T CA 63.380 -97 T C 173.350 -97 T CB 70.620 -98 I N 127.420 -98 I H 9.540 -98 I CA 59.730 -98 I C 174.560 -98 I CB 39.490 -99 S N 121.660 -99 S H 8.780 -99 S CA 56.450 -99 S C 174.670 -99 S CB 63.380 -100 F N 128.120 -100 F H 8.610 -100 F CA 58.160 -100 F C 174.690 -100 F CB 38.010 -101 K N 126.920 -101 K H 7.710 -101 K CA 58.460 -101 K C 177.000 -101 K CB 32.600 -102 D N 121.570 -102 D H 9.170 -102 D CA 56.280 -102 D C 173.970 -102 D CB 39.710 -103 D N 122.630 -103 D H 8.580 -103 D CA 53.630 -103 D C 176.770 -104 G N 107.780 -104 G H 7.720 -104 G CA 44.100 -104 G C 170.930 -105 N N 111.080 -105 N H 7.790 -105 N CA 51.520 -105 N C 175.370 -105 N CB 43.150 -106 Y N 116.460 -106 Y H 9.520 -106 Y CA 52.900 -106 Y C 175.300 -106 Y CB 40.220 -107 K N 122.270 -107 K H 9.350 -107 K CA 55.700 -107 K C 176.850 -107 K CB 34.510 -108 T N 114.410 -108 T H 9.220 -108 T CA 59.400 -108 T C 173.620 -108 T CB 70.680 -109 R N 123.430 -109 R H 8.690 -109 R CA 56.670 -109 R C 173.220 -109 R CB 32.430 -110 A N 130.930 -110 A H 9.070 -110 A CA 49.770 -110 A C 176.050 -110 A CB 25.080 -111 E N 119.000 -111 E H 8.550 -111 E CA 55.650 -111 E C 174.290 -111 E CB 32.640 -112 V N 125.390 -112 V H 8.660 -112 V CA 60.540 -112 V C 174.450 -112 V CB 32.030 -113 K N 119.440 -113 K H 8.580 -113 K CA 54.900 -113 K C 174.270 -113 K CB 35.250 -114 F N 117.620 -114 F H 7.630 -114 F CA 59.230 -114 F C 177.040 -114 F CB 39.700 -115 E N 124.160 -115 E H 9.190 -115 E CA 55.660 -115 E C 176.570 -116 G N 115.320 -116 G H 8.810 -116 G CA 46.960 -116 G C 174.260 -117 D N 125.980 -117 D H 8.540 -117 D CA 54.340 -117 D C 175.020 -117 D CB 41.350 -118 T N 114.820 -118 T H 7.630 -118 T CA 62.070 -118 T C 171.180 -118 T CB 71.180 -119 L N 130.290 -119 L H 8.550 -119 L CA 52.700 -119 L C 174.310 -119 L CB 41.260 -120 V N 124.910 -120 V H 8.930 -120 V CA 60.140 -120 V C 173.940 -120 V CB 34.220 -121 N N 122.120 -121 N H 8.550 -121 N CA 51.130 -121 N C 174.000 -121 N CB 40.600 -122 R N 124.580 -122 R H 8.600 -122 R CA 56.010 -122 R C 176.430 -122 R CB 31.640 -123 I N 123.550 -123 I H 9.310 -123 I CA 61.560 -123 I C 175.560 -123 I CB 43.640 -124 E N 127.020 -124 E H 8.990 -124 E CA 55.450 -124 E C 174.340 -124 E CB 32.720 -125 L N 126.400 -125 L H 8.550 -125 L CA 54.150 -125 L C 174.430 -125 L CB 46.000 -126 K N 128.510 -126 K H 9.060 -126 K CA 54.760 -126 K C 175.470 -127 G N 114.830 -127 G H 10.290 -127 G CA 45.360 -127 G C 172.270 -128 I N 124.520 -128 I H 9.080 -128 I CA 59.900 -128 I C 172.840 -128 I CB 43.020 -129 D N 115.030 -129 D H 8.550 -129 D CA 55.710 -129 D C 175.290 -129 D CB 38.090 -130 F N 114.940 -130 F H 8.460 -130 F CA 59.380 -130 F CB 39.270 -131 K N 123.070 -131 K H 9.750 -131 K CA 55.620 -131 K CB 33.380 -132 E N 126.830 -132 E H 9.350 -132 E CA 59.710 -132 E C 175.390 -132 E CB 29.180 -133 D N 113.430 -133 D H 8.220 -133 D CA 52.340 -133 D C 176.530 -134 G N 104.130 -134 G H 7.110 -134 G CA 44.170 -134 G C 174.300 -135 N N 113.940 -135 N H 9.130 -135 N CA 55.650 -135 N C 175.060 -135 N CB 38.330 -136 I N 115.700 -136 I H 7.090 -136 I CA 63.860 -136 I C 176.290 -136 I CB 36.010 -137 L N 117.430 -137 L H 8.940 -137 L CA 56.500 -137 L C 178.270 -138 G N 102.920 -138 G H 7.100 -138 G CA 44.830 -138 G C 173.870 -139 H N 115.850 -139 H H 7.440 -139 H CA 57.970 -139 H C 175.190 -139 H CB 28.220 -140 K N 114.420 -140 K H 7.840 -140 K CA 54.990 -140 K C 175.600 -140 K CB 32.660 -141 L N 118.140 -141 L H 7.100 -141 L CA 55.610 -141 L C 178.070 -141 L CB 41.600 -142 E N 120.480 -142 E H 8.070 -142 E CA 56.700 -143 Y H 9.110 -148 H CA 57.040 -148 H CB 33.320 -149 N N 119.040 -149 N H 8.530 -149 N CA 51.100 -149 N CB 40.370 -150 V N 121.540 -150 V H 8.560 -150 V CA 61.430 -150 V C 174.740 -150 V CB 33.030 -151 Y N 126.410 -151 Y H 7.520 -151 Y CA 60.590 -151 Y C 175.240 -151 Y CB 37.980 -152 I N 126.300 -152 I H 8.830 -152 I CA 60.580 -152 I C 175.080 -152 I CB 40.340 -153 T N 118.770 -153 T H 8.740 -153 T CA 59.690 -153 T C 172.280 -153 T CB 71.730 -154 A N 125.000 -154 A H 9.060 -154 A CA 52.850 -154 A C 176.670 -154 A CB 19.980 -155 D N 122.070 -155 D H 8.830 -155 D CA 52.340 -155 D C 176.320 -155 D CB 41.250 -156 K N 122.810 -156 K H 8.780 -156 K CA 59.490 -156 K C 178.620 -156 K CB 32.190 -157 Q N 117.440 -157 Q H 8.380 -157 Q CA 58.310 -157 Q C 177.110 -157 Q CB 28.370 -158 K N 115.780 -158 K H 7.200 -158 K CA 54.940 -158 K C 175.420 -158 K CB 32.690 -159 N N 118.020 -159 N H 7.850 -159 N CA 54.150 -159 N C 172.000 -160 G N 98.860 -160 G H 7.250 -160 G CA 44.770 -160 G C 172.930 -161 I N 110.000 -161 I H 7.580 -161 I CA 58.420 -161 I C 174.400 -161 I CB 42.890 -162 K N 120.050 -162 K H 9.100 -162 K CA 54.640 -162 K C 174.460 -162 K CB 36.790 -163 A N 119.230 -163 A H 8.720 -163 A CA 50.450 -163 A C 175.820 -163 A CB 22.910 -164 N N 116.610 -164 N H 8.570 -164 N CA 53.260 -164 N C 173.710 -164 N CB 42.990 -165 F N 115.580 -165 F H 8.090 -165 F CA 56.870 -165 F C 172.460 -165 F CB 39.750 -166 K N 119.860 -166 K H 8.560 -166 K CA 55.210 -166 K C 174.520 -166 K CB 34.990 -167 I N 123.490 -167 I H 7.980 -167 I CA 55.920 -167 I C 175.060 -167 I CB 37.200 -168 R N 127.060 -168 R H 10.220 -168 R CA 54.710 -168 R C 175.400 -168 R CB 30.440 -169 H N 124.010 -169 H H 8.780 -169 H CA 54.360 -169 H C 174.160 -169 H CB 29.800 -170 N N 126.080 -170 N H 9.530 -170 N CA 54.950 -170 N C 175.570 -170 N CB 37.660 -171 I N 125.100 -171 I H 8.550 -171 I CA 59.630 -171 I C 176.940 -171 I CB 37.280 -172 E N 124.080 -172 E H 8.480 -172 E CA 59.230 -172 E C 175.600 -172 E CB 29.740 -173 D N 117.330 -173 D H 7.330 -173 D CA 53.820 -173 D C 177.020 -174 G N 108.620 -174 G H 8.280 -174 G CA 45.130 -174 G C 174.510 -175 S N 117.430 -175 S H 8.080 -175 S CA 58.210 -175 S C 172.490 -175 S CB 64.090 -176 V N 115.490 -176 V H 8.110 -176 V CA 60.670 -176 V C 174.880 -176 V CB 35.890 -177 Q N 126.630 -177 Q H 9.390 -177 Q CA 53.050 -177 Q C 174.320 -177 Q CB 31.630 -178 L N 130.070 -178 L H 8.980 -178 L CA 54.540 -178 L C 178.430 -178 L CB 43.840 -179 A N 125.680 -179 A H 9.210 -179 A CA 50.610 -179 A C 177.260 -179 A CB 21.320 -180 D N 131.440 -180 D H 8.820 -180 D CA 55.910 -180 D C 174.760 -180 D CB 42.160 -181 H N 122.660 -181 H H 9.160 -181 H CA 55.900 -181 H C 173.140 -181 H CB 29.800 -182 Y N 122.900 -182 Y H 8.430 -182 Y CA 57.440 -182 Y C 174.290 -182 Y CB 39.780 -183 Q N 126.720 -183 Q H 8.600 -183 Q CA 53.620 -183 Q C 173.320 -183 Q CB 33.810 -184 Q N 123.610 -184 Q H 9.130 -184 Q CA 55.070 -184 Q C 174.360 -184 Q CB 33.020 -185 N N 121.350 -185 N H 8.840 -185 N CA 52.420 -185 N CB 41.200 -186 T H 8.720 -186 T CA 58.560 -186 T CB 71.140 -187 P CA 63.660 -187 P C 176.790 -188 I N 123.800 -188 I H 8.760 -188 I CA 64.010 -188 I C 177.510 -189 G N 109.580 -189 G H 9.240 -189 G CA 44.050 -189 G C 173.430 -190 D N 116.770 -190 D H 8.270 -190 D CA 53.740 -191 G H 8.340 -191 G CA 44.470 -192 P CA 62.820 -192 P C 176.430 -192 P CB 34.930 -193 V N 114.470 -193 V H 8.280 -193 V CA 59.430 -193 V C 175.250 -193 V CB 34.870 -194 L N 121.870 -194 L H 8.020 -194 L CA 53.840 -194 L CB 40.980 -195 L H 7.960 -195 L CA 50.140 -195 L CB 41.100 -196 P CA 62.420 -196 P C 178.270 -196 P CB 33.460 -197 D N 120.710 -197 D H 9.550 -197 D CA 54.080 -197 D C 175.580 -197 D CB 41.380 -198 N N 120.530 -198 N H 8.890 -198 N CA 54.430 -198 N C 175.190 -198 N CB 37.110 -199 H N 116.700 -199 H H 8.250 -199 H CA 56.260 -199 H C 171.050 -199 H CB 27.470 -200 Y N 114.160 -200 Y H 8.420 -200 Y CA 55.120 -200 Y C 172.870 -200 Y CB 42.280 -201 L N 115.070 -201 L H 8.560 -201 L CA 52.500 -201 L CB 42.130 -202 S H 9.250 -206 A CA 51.010 -207 L H 8.980 -207 L CA 52.800 -208 S CA 56.810 -208 S C 175.220 -208 S CB 64.890 -209 K N 123.610 -209 K H 8.690 -209 K CA 53.310 -209 K CB 35.990 -210 D CA 50.560 -210 D CB 42.000 -211 P CA 64.240 -211 P C 176.630 -211 P CB 32.490 -212 N N 113.490 -212 N H 8.200 -212 N CA 53.140 -212 N C 174.210 -212 N CB 39.420 -213 E N 122.180 -213 E H 7.500 -213 E CA 54.990 -213 E C 174.690 -213 E CB 30.950 -214 K N 125.910 -214 K H 8.380 -214 K CA 56.650 -214 K C 178.470 -214 K CB 33.020 -215 R N 120.360 -215 R H 9.030 -215 R CA 56.400 -215 R C 175.710 -215 R CB 30.950 -216 D N 124.830 -216 D H 9.210 -216 D CA 55.760 -216 D C 176.380 -216 D CB 41.620 -217 H N 124.180 -217 H H 8.300 -217 H CA 56.540 -217 H C 169.520 -217 H CB 33.010 -218 M N 115.310 -218 M H 7.670 -218 M CA 54.720 -218 M C 173.730 -218 M CB 37.750 -219 V N 126.330 -219 V H 7.520 -219 V CA 62.130 -219 V C 172.940 -219 V CB 31.920 -220 L N 129.720 -220 L H 9.300 -220 L CA 53.570 -220 L CB 48.350 -221 L H 8.430 -222 E C 173.590 -223 F N 119.950 -223 F H 8.860 -223 F CA 56.130 -223 F C 176.130 -223 F CB 42.930 -224 V N 123.470 -224 V H 9.510 -224 V CA 60.680 -224 V C 174.880 -224 V CB 34.710 -225 T N 120.530 -225 T H 8.360 -225 T CA 59.900 -225 T C 172.000 -225 T CB 71.740 -226 A N 128.070 -226 A H 8.210 -226 A CA 51.410 -226 A C 175.370 -226 A CB 19.000 -227 A N 121.260 -227 A H 8.750 -227 A CA 51.460 -227 A C 175.230 -228 G N 103.560 -228 G H 8.170 -228 G CA 45.350 -229 I H 7.080 - -S2 -5 0.907140248134 E -11 0.854873323172 V -49 0.8112013388 T -59 0.904592193217 T -61 0.927511301082 V -115 0.632993356828 E -131 0.784336335629 K -185 0.814798543165 N - -pH -7.20 diff --git a/train_model/shifts/R131_bmr10096.tab b/train_model/shifts/R131_bmr10096.tab deleted file mode 100644 index a213505..0000000 --- a/train_model/shifts/R131_bmr10096.tab +++ /dev/null @@ -1,716 +0,0 @@ -DATA SEQUENCE PDSQWRQHQQDVRNLNQYQTRGAFAYISDQQKVYARFFWQQTGQDRYRLLLTNPLGSLELNAQPGNVQLVDNKGQRYTADDAEEMIGKLTGMPIPLNSLRQWILGLPGDATDYKLDDQYRLSEITYSQNGKNWKVVYGGYDTKTQPAMPANMELTDGGQRIKLKMDNWIVK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -13 P C 176.000 -13 P CA 63.870 -13 P CB 31.920 -14 D H 8.140 -14 D C 175.790 -14 D CA 53.850 -14 D CB 41.300 -14 D N 118.900 -15 S H 7.930 -15 S CA 57.030 -15 S CB 64.150 -15 S N 116.760 -17 Q C 179.260 -17 Q CA 59.810 -17 Q CB 27.320 -18 W H 7.340 -18 W C 178.370 -18 W CA 57.910 -18 W CB 31.540 -18 W N 121.690 -19 R H 7.740 -19 R C 179.190 -19 R CA 60.230 -19 R CB 29.120 -19 R N 119.470 -20 Q H 8.190 -20 Q C 176.790 -20 Q CA 58.380 -20 Q CB 28.090 -20 Q N 118.810 -21 H H 7.900 -21 H C 176.790 -21 H CA 60.830 -21 H CB 30.480 -21 H N 119.650 -22 Q H 7.510 -22 Q C 177.850 -22 Q CA 59.340 -22 Q N 113.210 -23 Q H 7.440 -23 Q C 177.440 -23 Q CA 58.720 -23 Q CB 28.140 -23 Q N 117.880 -24 D H 8.520 -24 D C 179.420 -24 D CA 57.240 -24 D CB 40.060 -24 D N 120.020 -25 V H 7.750 -25 V C 179.750 -25 V CA 66.230 -25 V N 118.970 -26 R H 8.230 -26 R C 176.470 -26 R CA 59.040 -26 R CB 29.900 -26 R N 120.190 -27 N H 7.730 -27 N C 176.330 -27 N CA 53.510 -27 N CB 38.650 -27 N N 116.360 -28 L H 6.970 -28 L CA 55.270 -28 L CB 41.450 -28 L N 121.340 -29 N H 9.450 -29 N C 174.760 -29 N CA 55.180 -29 N CB 42.440 -30 Q H 8.280 -30 Q C 173.220 -30 Q CA 55.000 -30 Q CB 32.360 -30 Q N 118.910 -31 Y H 8.920 -31 Y C 175.770 -31 Y CA 55.830 -31 Y CB 41.860 -31 Y N 119.060 -32 Q H 9.190 -32 Q C 173.890 -32 Q CA 55.000 -32 Q CB 32.740 -32 Q N 122.070 -33 T H 9.070 -33 T C 170.950 -33 T CA 59.810 -33 T CB 69.400 -33 T N 119.480 -34 R H 7.560 -34 R C 174.030 -34 R CA 53.270 -34 R CB 32.850 -34 R N 120.300 -35 G H 7.380 -35 G C 172.230 -35 G CA 46.460 -35 G N 106.910 -36 A H 9.060 -36 A C 174.950 -36 A CA 51.840 -36 A CB 21.620 -36 A N 127.360 -37 F H 9.180 -37 F C 173.350 -37 F CA 56.270 -37 F CB 42.920 -37 F N 124.190 -38 A H 8.290 -38 A C 174.010 -38 A CA 50.840 -38 A CB 22.110 -38 A N 130.860 -39 Y H 8.810 -39 Y C 173.500 -39 Y CA 56.680 -39 Y CB 42.050 -39 Y N 122.970 -40 I H 8.570 -40 I C 173.940 -40 I CA 60.320 -40 I CB 40.800 -40 I N 126.660 -41 S H 8.350 -41 S CA 56.510 -41 S CB 66.900 -41 S N 122.540 -42 D C 176.990 -42 D CA 57.090 -42 D CB 40.150 -43 Q H 8.120 -43 Q C 175.790 -43 Q CA 56.770 -43 Q N 115.510 -44 Q H 7.580 -44 Q C 173.130 -44 Q CA 55.770 -44 Q CB 31.330 -44 Q N 117.570 -45 K H 8.280 -45 K C 175.420 -45 K CA 55.640 -45 K CB 34.250 -45 K N 122.370 -46 V H 9.290 -46 V C 173.510 -46 V CA 61.810 -46 V CB 35.590 -46 V N 125.330 -47 Y H 8.440 -47 Y C 175.220 -47 Y CA 56.660 -47 Y CB 39.920 -47 Y N 125.620 -48 A H 9.270 -48 A C 176.800 -48 A CA 51.560 -48 A CB 22.730 -48 A N 124.830 -49 R H 8.650 -49 R C 175.980 -49 R CA 54.920 -49 R CB 29.660 -49 R N 120.320 -50 F H 8.940 -50 F C 172.780 -50 F CA 54.780 -50 F CB 44.420 -50 F N 119.500 -51 F H 8.840 -51 F C 172.840 -51 F CA 56.680 -51 F CB 42.050 -51 F N 123.110 -52 W H 8.700 -52 W C 174.050 -52 W CA 56.170 -52 W CB 32.030 -52 W N 129.160 -53 Q H 8.340 -53 Q CA 54.300 -53 Q CB 32.120 -53 Q N 126.230 -54 Q H 9.480 -54 Q C 174.730 -54 Q CA 55.450 -55 T H 8.790 -55 T C 174.480 -55 T CA 61.760 -55 T CB 70.700 -55 T N 122.950 -56 G H 8.680 -56 G C 172.710 -56 G CA 45.910 -56 G N 114.210 -57 Q H 8.540 -57 Q CA 56.470 -57 Q CB 29.660 -57 Q N 116.660 -58 D H 8.170 -59 R H 7.110 -60 Y H 8.010 -60 Y C 171.730 -60 Y CA 56.240 -60 Y CB 39.940 -61 R H 8.540 -61 R C 173.030 -61 R CA 54.040 -61 R CB 33.860 -61 R N 121.210 -62 L H 8.780 -62 L C 173.710 -62 L CA 53.010 -62 L CB 44.900 -62 L N 125.410 -63 L H 9.120 -63 L C 175.980 -63 L CA 53.970 -63 L CB 45.800 -63 L N 127.820 -64 L H 9.100 -64 L C 176.790 -64 L CA 53.490 -64 L CB 43.710 -64 L N 124.290 -65 T H 9.270 -65 T CA 60.330 -65 T CB 71.680 -65 T N 116.540 -66 N H 8.630 -66 N CA 52.060 -67 P C 177.190 -67 P CA 65.390 -68 L H 7.660 -68 L C 178.090 -68 L CA 55.190 -68 L CB 40.850 -68 L N 115.750 -69 G H 8.280 -69 G C 174.340 -69 G CA 45.180 -69 G N 107.200 -70 S H 7.730 -70 S CA 57.690 -70 S CB 63.940 -70 S N 116.650 -73 L C 174.230 -73 L CA 55.080 -73 L CB 44.970 -74 E H 8.750 -74 E C 173.730 -74 E CA 55.300 -74 E CB 32.250 -74 E N 124.880 -75 L H 9.340 -75 L C 174.080 -75 L CA 53.980 -75 L CB 45.530 -75 L N 129.940 -76 N H 9.060 -76 N C 172.850 -76 N CA 53.040 -76 N N 124.560 -77 A H 8.930 -77 A C 174.750 -77 A CA 51.720 -77 A CB 20.800 -77 A N 128.450 -78 Q H 7.960 -78 Q CA 53.350 -78 Q CB 29.730 -78 Q N 119.560 -79 P C 178.120 -79 P CA 65.110 -80 G H 8.810 -80 G C 174.060 -80 G CA 46.330 -80 G N 114.400 -81 N H 7.910 -81 N C 171.830 -81 N CA 54.840 -81 N CB 40.850 -81 N N 118.170 -82 V H 8.600 -82 V C 173.730 -82 V CA 60.790 -82 V CB 32.690 -82 V N 125.790 -83 Q H 8.520 -83 Q C 174.290 -83 Q CA 54.100 -83 Q CB 32.330 -83 Q N 124.320 -84 L H 9.020 -84 L C 174.560 -84 L CA 54.280 -84 L CB 45.950 -84 L N 126.470 -85 V H 9.210 -85 V C 175.830 -85 V CA 60.960 -85 V CB 33.760 -85 V N 126.120 -86 D H 8.350 -86 D C 177.700 -86 D CA 52.510 -86 D CB 42.680 -86 D N 125.830 -87 N H 8.290 -87 N C 176.630 -87 N CA 55.000 -87 N CB 37.370 -87 N N 115.450 -88 K H 8.140 -88 K C 177.320 -88 K CA 55.250 -88 K N 119.830 -89 G H 8.060 -89 G C 174.460 -89 G CA 45.610 -89 G N 109.220 -90 Q H 8.480 -90 Q C 173.560 -90 Q CA 55.800 -90 Q CB 28.520 -90 Q N 122.950 -91 R H 7.770 -91 R C 175.750 -91 R CA 55.000 -91 R CB 32.190 -91 R N 121.830 -92 Y H 9.250 -92 Y C 175.180 -92 Y CA 56.760 -92 Y CB 41.920 -92 Y N 123.610 -93 T H 8.470 -93 T C 173.390 -93 T CA 61.040 -93 T N 116.100 -94 A H 8.670 -94 A CA 52.130 -94 A CB 20.530 -94 A N 126.680 -95 D H 8.130 -95 D C 175.610 -95 D CA 55.010 -95 D CB 41.600 -96 D H 7.400 -96 D CA 53.350 -96 D CB 43.600 -96 D N 118.290 -97 A H 9.090 -97 A C 178.710 -97 A CA 55.620 -98 E H 7.980 -98 E C 179.550 -98 E CA 60.120 -98 E CB 29.080 -98 E N 116.370 -99 E H 8.210 -99 E C 179.180 -99 E CA 58.880 -99 E CB 29.220 -99 E N 121.840 -100 M H 7.660 -100 M C 177.990 -100 M CA 58.570 -100 M CB 33.290 -100 M N 116.140 -101 I H 8.260 -101 I C 178.870 -101 I CA 65.030 -101 I N 118.430 -102 G H 7.590 -102 G C 175.920 -102 G CA 47.360 -102 G N 111.730 -103 K H 7.690 -103 K C 177.340 -103 K CA 58.980 -103 K CB 32.490 -103 K N 121.500 -104 L H 7.960 -104 L C 178.550 -104 L CA 56.770 -104 L CB 41.930 -104 L N 115.140 -105 T H 7.370 -105 T C 175.620 -105 T N 104.670 -106 G H 7.410 -106 G C 172.790 -106 G CA 45.960 -106 G N 110.150 -107 M H 7.530 -107 M CA 52.510 -107 M N 118.320 -108 P CA 61.700 -108 P CB 27.600 -109 I H 7.860 -109 I CA 59.070 -109 I CB 38.940 -110 P C 176.330 -110 P CA 62.000 -111 L H 8.310 -111 L C 176.420 -111 L CA 58.430 -111 L CB 42.680 -111 L N 125.210 -112 N H 9.510 -112 N C 177.800 -112 N CA 56.050 -112 N CB 37.190 -112 N N 114.960 -113 S H 6.920 -113 S C 175.110 -113 S CA 60.620 -113 S CB 61.280 -113 S N 114.090 -114 L H 8.030 -114 L C 175.200 -114 L CA 57.650 -114 L CB 42.050 -114 L N 124.040 -115 R H 6.960 -115 R C 174.930 -115 R CA 58.020 -115 R CB 28.160 -115 R N 112.260 -116 Q H 6.710 -116 Q C 177.100 -116 Q CA 57.850 -116 Q CB 28.230 -116 Q N 114.810 -117 W H 8.020 -117 W C 181.830 -117 W CA 57.430 -117 W CB 29.150 -117 W N 120.080 -118 I H 9.330 -118 I C 171.700 -118 I N 123.080 -119 L H 6.630 -119 L C 177.750 -119 L CA 52.880 -119 L CB 41.020 -119 L N 112.190 -120 G H 7.980 -120 G C 172.850 -120 G CA 44.610 -120 G N 103.280 -121 L H 7.180 -121 L CA 50.590 -121 L CB 41.920 -121 L N 116.810 -122 P C 178.370 -122 P CA 64.020 -122 P CB 31.440 -123 G H 7.900 -123 G C 174.860 -123 G CA 46.580 -123 G N 110.090 -124 D H 8.680 -124 D C 175.960 -124 D CA 54.300 -124 D CB 40.730 -124 D N 126.210 -125 A H 7.680 -125 A C 177.320 -125 A CA 53.570 -125 A CB 20.220 -125 A N 122.140 -126 T H 8.400 -126 T C 174.460 -126 T CA 62.050 -126 T CB 70.260 -126 T N 111.210 -127 D H 8.510 -127 D C 173.020 -127 D CA 53.350 -127 D CB 40.730 -127 D N 125.530 -128 Y H 7.140 -128 Y C 173.570 -128 Y CA 55.440 -128 Y CB 40.470 -128 Y N 116.960 -129 K H 8.800 -129 K C 175.140 -129 K CA 54.450 -129 K CB 36.560 -129 K N 118.080 -130 L H 8.450 -130 L CA 52.660 -130 L CB 43.820 -130 L N 121.450 -131 D H 8.880 -131 D N 120.570 -132 D H 7.960 -132 D C 175.960 -132 D CA 56.070 -133 Q H 8.060 -133 Q C 174.580 -133 Q CA 54.750 -133 Q CB 27.870 -133 Q N 118.190 -134 Y H 7.460 -134 Y CA 60.580 -134 Y CB 34.170 -134 Y N 112.590 -135 R H 7.460 -135 R C 175.780 -135 R CA 53.490 -135 R CB 30.980 -135 R N 113.800 -136 L H 8.350 -136 L C 177.410 -136 L CA 56.830 -136 L CB 42.160 -136 L N 121.720 -137 S H 8.950 -137 S C 175.060 -137 S CA 59.060 -137 S CB 65.250 -137 S N 117.020 -138 E H 7.520 -138 E C 174.240 -138 E CA 55.280 -138 E CB 34.450 -138 E N 119.910 -139 I H 8.990 -139 I C 175.410 -139 I CA 61.030 -139 I CB 42.610 -139 I N 121.700 -140 T H 8.520 -140 T C 173.220 -140 T CA 62.210 -140 T N 122.440 -141 Y H 9.150 -141 Y C 173.220 -141 Y CA 57.590 -141 Y N 127.930 -142 S H 8.160 -142 S C 173.410 -142 S CA 56.970 -142 S CB 64.170 -142 S N 123.440 -143 Q H 8.280 -143 Q CA 55.600 -143 Q CB 31.100 -143 Q N 123.580 -144 N H 8.110 -144 N N 128.650 -145 G C 173.700 -145 G CA 45.670 -146 K H 7.690 -146 K C 174.740 -146 K CA 54.720 -146 K CB 33.500 -146 K N 120.760 -147 N H 8.470 -147 N CA 52.720 -147 N CB 39.950 -147 N N 122.440 -148 W H 8.880 -148 W C 175.620 -148 W CA 57.440 -148 W CB 31.990 -149 K H 9.090 -149 K C 175.640 -149 K CA 54.720 -149 K CB 33.850 -149 K N 123.330 -150 V H 8.980 -150 V CA 60.400 -150 V CB 33.350 -150 V N 127.310 -151 V H 8.770 -151 V C 175.400 -151 V CA 60.940 -151 V CB 34.940 -152 Y H 8.320 -152 Y C 176.300 -152 Y CA 57.820 -152 Y CB 38.820 -152 Y N 126.020 -153 G H 8.210 -153 G C 174.390 -153 G CA 45.610 -153 G N 112.800 -154 G H 7.330 -154 G C 171.840 -154 G CA 45.370 -154 G N 106.040 -155 Y H 8.790 -155 Y C 174.470 -155 Y CA 58.580 -155 Y CB 41.650 -155 Y N 119.940 -156 D H 9.740 -156 D C 176.980 -156 D CA 53.620 -156 D CB 41.410 -156 D N 123.440 -157 T H 8.140 -157 T C 175.760 -157 T CA 61.700 -157 T CB 68.420 -157 T N 113.920 -158 K H 8.660 -158 K C 177.510 -158 K CA 58.180 -158 K CB 31.550 -158 K N 122.430 -159 T H 7.140 -159 T C 171.890 -159 T CA 61.130 -159 T N 111.940 -160 Q H 7.710 -160 Q CA 52.340 -160 Q N 121.000 -161 P C 174.120 -161 P CA 62.520 -161 P CB 34.150 -162 A H 8.230 -162 A C 176.130 -162 A CA 52.840 -162 A CB 19.180 -162 A N 121.200 -163 M H 6.890 -163 M CA 50.730 -163 M CB 29.170 -163 M N 116.700 -164 P C 174.550 -164 P CA 64.490 -164 P CB 32.380 -165 A H 8.790 -165 A C 178.140 -165 A CA 52.340 -165 A CB 20.210 -165 A N 122.710 -166 N H 7.190 -166 N C 174.210 -166 N CA 53.460 -166 N CB 41.360 -166 N N 113.900 -167 M H 9.150 -167 M C 173.430 -167 M CA 55.330 -167 M CB 38.050 -167 M N 120.460 -168 E H 8.510 -168 E C 174.280 -168 E CA 55.240 -168 E CB 32.990 -168 E N 120.950 -169 L H 9.430 -169 L C 175.990 -169 L CA 54.760 -169 L CB 44.150 -169 L N 125.150 -170 T H 9.210 -170 T C 172.190 -170 T CA 60.260 -170 T CB 71.890 -170 T N 114.720 -171 D H 7.760 -171 D C 177.630 -171 D CA 53.040 -171 D CB 40.340 -171 D N 126.430 -172 G H 8.450 -172 G C 174.550 -172 G CA 46.110 -172 G N 111.840 -173 G H 8.390 -173 G CA 45.810 -173 G N 111.460 -174 Q H 8.570 -175 R H 8.620 -176 I H 9.190 -177 K H 9.100 -178 L H 8.560 -179 K H 8.620 -180 M H 8.770 -181 D H 9.480 -182 N H 7.130 -183 W H 8.950 -184 I H 9.210 -185 V H 8.610 -186 K H 8.410 - -S2 -17 0.944707718309 Q -30 0.886417546767 Q -37 0.898999796616 F -44 0.858606656637 Q -47 0.788713163971 Y -56 0.785873157817 G -66 0.766856781255 N -88 0.697971426268 K -104 0.810199128861 L -121 0.946027014041 L -156 0.845877912773 D - -pH -6.90 diff --git a/train_model/shifts/R132_bmr15706.tab b/train_model/shifts/R132_bmr15706.tab deleted file mode 100644 index 1218444..0000000 --- a/train_model/shifts/R132_bmr15706.tab +++ /dev/null @@ -1,1244 +0,0 @@ -DATA SEQUENCE QSFPYGISQIKAPALHSQGYTGSNVKVAVIDSGIDSSHPDLNVRGGASFVPSETNPYQDGSSHGTHVAGTIAALNNSIGVLGVAPSASLYAVKVLDSTGSGYSWIINGIEWAISNNMDVINMSLGGPTGSALKTVVDKAVSSGIVVAAAAGNEGSSGSTSTVGYPAKYPSTIAVGAVNSSNQRASFSSAGSELDVMAPGVSIQSTLPGGTYGAYNGTSMATPHVAGAAALILSKHPTWTNAQVRDRLESTATYLGNSFYYGKGLINVQAAAQ - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -2 Q C 174.800 -2 Q CA 54.850 -2 Q CB 32.360 -3 S H 8.580 -3 S C 172.280 -3 S CA 57.090 -3 S CB 64.640 -3 S N 123.030 -4 F H 8.600 -4 F C 173.600 -4 F CA 53.880 -4 F CB 39.130 -5 P C 179.310 -5 P CA 63.130 -5 P CB 32.520 -6 Y H 8.690 -6 Y C 178.040 -6 Y CA 61.140 -6 Y N 124.860 -7 G H 9.410 -7 G C 175.460 -7 G CA 46.580 -7 G N 113.110 -8 I H 7.460 -8 I C 178.360 -8 I CA 63.790 -8 I CB 36.750 -8 I N 116.890 -9 S H 7.250 -9 S C 178.870 -9 S CA 61.060 -9 S CB 62.620 -9 S N 114.180 -10 Q H 8.590 -10 Q C 178.850 -10 Q CA 59.600 -10 Q CB 29.450 -10 Q N 126.510 -11 I H 7.180 -11 I C 174.120 -11 I CA 61.560 -11 I CB 38.070 -11 I N 106.900 -12 K H 7.870 -12 K C 174.870 -12 K CA 57.680 -12 K CB 28.900 -12 K N 113.440 -13 A H 7.490 -13 A C 176.140 -13 A CA 55.720 -13 A CB 17.680 -14 P C 177.300 -14 P CA 65.840 -14 P CB 30.370 -15 A H 7.340 -15 A C 180.470 -15 A CA 54.600 -15 A CB 17.860 -15 A N 118.710 -16 L H 7.340 -16 L C 179.790 -16 L CA 56.120 -16 L CB 39.540 -16 L N 120.080 -17 H H 7.750 -17 H C 181.260 -17 H CA 57.600 -17 H CB 31.150 -17 H N 120.840 -18 S H 8.550 -18 S C 175.620 -18 S CA 61.270 -18 S CB 62.850 -18 S N 114.660 -19 Q H 7.290 -19 Q C 175.400 -19 Q CA 55.730 -19 Q N 119.190 -20 G H 7.710 -20 G C 173.750 -20 G CA 44.350 -20 G N 104.810 -21 Y H 7.840 -21 Y C 174.500 -21 Y CA 57.410 -21 Y CB 37.990 -21 Y N 122.040 -22 T H 9.050 -22 T C 175.750 -22 T CA 60.260 -22 T N 108.590 -23 G H 8.170 -23 G C 172.140 -23 G CA 44.850 -23 G N 110.220 -24 S H 7.910 -24 S C 174.670 -24 S CA 60.230 -24 S CB 62.700 -24 S N 114.640 -25 N H 9.020 -25 N C 174.190 -25 N CA 54.780 -25 N CB 37.520 -25 N N 116.910 -26 V H 7.780 -26 V C 175.380 -26 V CA 62.830 -26 V CB 32.200 -26 V N 121.500 -27 K H 10.090 -27 K C 176.220 -27 K CA 56.780 -27 K CB 33.640 -27 K N 129.320 -28 V H 9.580 -28 V C 174.180 -28 V CA 60.350 -28 V CB 33.780 -28 V N 126.510 -29 A H 9.030 -29 A C 175.790 -29 A CA 50.260 -29 A CB 19.880 -29 A N 128.140 -30 V H 8.980 -30 V C 175.240 -30 V CA 62.560 -30 V CB 31.000 -30 V N 126.400 -31 I H 8.210 -31 I C 174.740 -31 I CA 62.040 -31 I CB 35.240 -31 I N 130.190 -32 D H 8.890 -32 D C 176.740 -32 D CA 55.190 -32 D CB 45.990 -33 S C 173.530 -33 S CA 59.810 -34 G H 7.480 -34 G C 171.890 -34 G CA 43.790 -34 G N 109.910 -35 I H 7.240 -35 I C 175.040 -35 I CA 60.530 -35 I N 110.800 -36 D H 8.280 -36 D C 176.310 -36 D CA 53.560 -36 D CB 40.110 -36 D N 123.220 -37 S H 7.690 -37 S C 174.990 -37 S CA 59.000 -37 S CB 62.900 -37 S N 123.200 -38 S H 8.510 -38 S C 174.190 -38 S CA 58.730 -38 S CB 64.020 -38 S N 119.120 -39 H H 7.480 -39 H C 175.960 -39 H CA 56.740 -39 H CB 32.120 -40 P C 176.980 -40 P CA 64.030 -40 P CB 31.850 -41 D H 11.160 -41 D C 175.550 -41 D CA 51.790 -41 D CB 43.510 -41 D N 123.840 -42 L H 7.660 -42 L C 176.090 -42 L CA 53.360 -42 L CB 47.780 -42 L N 116.020 -43 N H 9.330 -43 N C 174.310 -43 N CA 51.280 -43 N CB 39.780 -43 N N 119.930 -44 V H 8.810 -44 V C 176.210 -44 V CA 62.590 -44 V CB 32.010 -44 V N 125.130 -45 R H 8.760 -45 R C 176.220 -45 R CA 55.410 -45 R N 125.320 -46 G H 7.170 -46 G C 172.260 -46 G CA 45.670 -46 G N 105.130 -47 G H 8.700 -47 G C 170.900 -47 G CA 45.830 -47 G N 106.920 -48 A H 8.120 -48 A C 175.090 -48 A CA 51.590 -48 A CB 21.510 -48 A N 118.340 -49 S H 8.430 -49 S C 173.940 -49 S CA 54.290 -49 S CB 64.490 -49 S N 112.660 -50 F H 8.910 -50 F C 173.140 -50 F CA 57.620 -50 F CB 40.070 -50 F N 126.020 -51 V H 7.230 -51 V C 175.780 -51 V CA 58.700 -51 V CB 31.420 -52 P C 177.310 -52 P CA 65.200 -52 P CB 31.930 -53 S H 7.320 -53 S C 174.380 -53 S CA 58.210 -53 S CB 63.400 -53 S N 106.120 -54 E H 7.270 -54 E C 175.450 -54 E CA 54.740 -54 E CB 30.370 -54 E N 122.980 -55 T H 8.120 -55 T CA 63.100 -55 T CB 69.150 -55 T N 112.000 -56 N H 8.000 -56 N CA 49.190 -56 N CB 39.440 -57 P C 173.450 -57 P CA 63.650 -57 P CB 31.150 -58 Y H 7.340 -58 Y C 175.350 -58 Y CA 54.110 -58 Y CB 36.510 -58 Y N 116.650 -59 Q H 6.980 -59 Q C 173.730 -59 Q CA 54.070 -59 Q CB 29.440 -59 Q N 120.240 -60 D H 8.870 -60 D C 176.890 -60 D CA 50.960 -60 D N 126.110 -61 G H 8.520 -61 G C 174.770 -61 G CA 46.160 -61 G N 111.670 -62 S H 8.040 -62 S C 176.040 -62 S CA 58.490 -62 S N 114.650 -63 S H 8.300 -63 S C 172.950 -63 S CA 62.140 -63 S N 116.970 -64 H H 8.250 -64 H C 175.510 -64 H CA 61.270 -64 H N 123.070 -65 G H 9.290 -65 G C 176.360 -65 G CA 47.840 -65 G N 110.340 -66 T H 8.510 -66 T C 175.430 -66 T CA 67.940 -66 T CB 68.330 -66 T N 117.670 -67 H H 7.620 -67 H C 179.530 -67 H CA 60.780 -67 H CB 31.730 -67 H N 127.660 -68 V H 7.910 -68 V C 178.630 -68 V CA 65.330 -68 V CB 32.390 -68 V N 122.060 -69 A H 8.460 -69 A C 179.810 -69 A CA 55.100 -69 A N 118.370 -70 G H 7.650 -70 G C 178.480 -70 G CA 46.670 -70 G N 104.380 -71 T H 7.450 -71 T C 175.180 -71 T CA 66.480 -71 T CB 67.570 -71 T N 123.380 -72 I H 7.150 -72 I C 177.740 -72 I CA 66.410 -72 I CB 37.310 -72 I N 117.560 -73 A H 8.390 -73 A C 175.060 -73 A CA 52.480 -73 A CB 21.050 -73 A N 115.940 -74 A H 8.020 -74 A C 179.130 -74 A CA 53.750 -74 A CB 18.520 -74 A N 120.670 -75 L H 8.010 -75 L C 178.330 -75 L CA 54.920 -75 L CB 43.200 -75 L N 119.690 -76 N H 8.940 -76 N CA 52.400 -76 N CB 37.000 -76 N N 121.320 -77 N H 9.180 -77 N CA 52.750 -77 N CB 36.140 -78 S C 173.700 -78 S CA 57.560 -78 S CB 63.480 -79 I H 7.290 -79 I C 178.130 -79 I CA 58.900 -79 I N 110.900 -80 G H 9.060 -80 G C 174.750 -80 G CA 48.320 -80 G N 114.270 -81 V H 8.240 -81 V C 173.450 -81 V CA 58.550 -81 V CB 33.870 -81 V N 117.760 -82 L H 6.380 -82 L C 175.670 -82 L CA 54.570 -82 L N 121.660 -83 G H 9.050 -83 G C 171.460 -83 G CA 44.490 -83 G N 115.990 -84 V H 8.180 -84 V CA 66.970 -84 V CB 34.260 -84 V N 116.540 -85 A H 9.300 -85 A CA 48.720 -85 A CB 19.660 -86 P C 178.120 -86 P CA 64.810 -86 P CB 32.320 -87 S H 8.180 -87 S C 173.770 -87 S CA 56.900 -87 S CB 62.930 -87 S N 113.440 -88 A H 8.030 -88 A C 177.790 -88 A CA 52.620 -88 A CB 18.210 -88 A N 124.270 -89 S H 8.950 -89 S C 172.150 -89 S CA 57.710 -89 S CB 64.260 -89 S N 118.530 -90 L H 8.340 -90 L C 175.940 -90 L CA 54.210 -90 L CB 45.810 -90 L N 126.650 -91 Y H 8.760 -91 Y C 174.850 -91 Y CA 56.650 -91 Y CB 40.400 -91 Y N 119.460 -92 A H 8.880 -92 A C 173.390 -92 A CA 51.030 -92 A CB 20.350 -92 A N 127.370 -93 V H 7.760 -93 V C 175.000 -93 V CA 60.540 -93 V CB 30.920 -93 V N 125.580 -94 K H 8.720 -94 K C 175.180 -94 K CA 56.120 -94 K CB 34.090 -94 K N 129.480 -95 V H 9.240 -95 V C 171.360 -95 V CA 60.120 -95 V CB 32.930 -95 V N 119.470 -96 L H 6.890 -96 L C 176.140 -96 L CA 51.640 -96 L CB 44.670 -96 L N 116.700 -97 D H 8.980 -97 D C 179.060 -97 D CA 52.200 -97 D CB 42.260 -97 D N 120.060 -98 S H 9.610 -98 S C 174.700 -98 S CA 62.340 -98 S CB 63.200 -98 S N 116.170 -99 T H 8.690 -99 T C 176.310 -99 T CA 61.630 -99 T N 111.840 -100 G H 8.790 -100 G C 173.720 -100 G CA 45.490 -100 G N 111.550 -101 S H 7.670 -101 S C 172.800 -101 S CA 57.040 -101 S N 115.670 -102 G H 8.200 -104 Y C 178.360 -104 Y CA 60.400 -104 Y CB 35.970 -105 S H 8.570 -105 S C 176.370 -105 S CA 61.590 -105 S CB 62.000 -105 S N 113.410 -106 W H 7.040 -106 W C 178.690 -106 W CA 57.630 -106 W CB 28.970 -106 W N 122.780 -107 I H 7.490 -107 I C 177.990 -107 I CA 65.710 -107 I CB 38.810 -107 I N 118.060 -108 I H 8.700 -108 I C 177.670 -108 I CA 66.050 -108 I CB 38.300 -108 I N 119.830 -109 N H 7.730 -109 N C 178.240 -109 N CA 55.490 -109 N N 117.830 -110 G H 7.960 -110 G C 174.740 -110 G CA 47.610 -110 G N 109.310 -111 I H 8.350 -111 I C 178.470 -111 I CA 65.940 -111 I CB 36.770 -111 I N 123.560 -112 E H 8.500 -112 E C 179.970 -112 E CA 59.630 -112 E CB 28.590 -112 E N 119.070 -113 W H 7.990 -113 W C 179.300 -113 W CA 62.250 -113 W CB 29.300 -113 W N 120.990 -114 A H 8.180 -114 A C 178.180 -114 A CA 54.990 -114 A CB 18.130 -114 A N 122.810 -115 I H 8.060 -115 I C 180.580 -115 I CA 64.990 -115 I CB 38.690 -115 I N 117.800 -116 S H 8.450 -116 S C 174.850 -116 S CA 61.260 -116 S CB 62.860 -116 S N 116.570 -117 N H 7.310 -117 N C 172.580 -117 N CA 53.410 -117 N CB 37.600 -117 N N 115.230 -118 N H 7.640 -118 N C 174.850 -118 N CA 54.140 -118 N CB 36.550 -118 N N 114.140 -119 M H 7.390 -119 M C 175.190 -119 M CA 54.180 -119 M CB 34.180 -119 M N 113.600 -120 D H 8.700 -120 D C 177.560 -120 D CA 56.620 -120 D CB 44.100 -120 D N 117.630 -121 V H 8.160 -121 V C 174.040 -121 V CA 60.090 -121 V CB 37.240 -121 V N 119.540 -122 I H 9.520 -122 I C 173.010 -122 I CA 60.150 -122 I CB 42.030 -122 I N 126.010 -123 N H 8.890 -123 N C 174.380 -123 N CA 53.300 -123 N CB 43.770 -123 N N 126.980 -124 M H 9.130 -124 M C 175.090 -124 M CA 55.090 -124 M CB 34.090 -125 S C 172.580 -125 S CA 57.900 -125 S CB 60.010 -126 L H 7.630 -126 L C 174.630 -126 L CA 53.190 -126 L N 114.220 -127 G H 8.540 -127 G C 172.580 -127 G CA 45.880 -127 G N 107.740 -128 G H 8.610 -128 G C 172.910 -128 G CA 44.720 -129 P C 177.230 -129 P CA 64.170 -129 P CB 32.470 -130 T H 7.510 -130 T C 173.260 -130 T CA 60.550 -130 T N 111.600 -131 G H 7.910 -131 G C 172.840 -131 G CA 43.050 -131 G N 112.270 -132 S H 7.240 -134 A C 179.820 -134 A CA 54.970 -134 A CB 18.370 -135 L H 7.740 -135 L C 177.070 -135 L CA 56.930 -135 L CB 41.850 -135 L N 120.960 -136 K H 8.040 -136 K C 177.850 -136 K CA 60.310 -136 K CB 31.770 -136 K N 119.670 -137 T H 8.230 -137 T C 177.260 -137 T CA 66.580 -137 T CB 68.840 -137 T N 111.990 -138 V H 7.420 -138 V C 176.620 -138 V CA 64.950 -138 V CB 31.310 -138 V N 120.560 -139 V H 7.990 -139 V C 177.430 -139 V CA 67.280 -139 V CB 31.150 -139 V N 124.300 -140 D H 8.600 -140 D C 179.880 -140 D CA 57.180 -140 D CB 38.730 -140 D N 119.930 -141 K H 8.100 -141 K C 179.400 -141 K CA 58.980 -141 K CB 32.290 -141 K N 122.390 -142 A H 8.330 -142 A C 179.360 -142 A CA 55.560 -142 A CB 16.460 -142 A N 125.120 -143 V H 7.820 -143 V C 181.740 -143 V CA 65.930 -143 V CB 32.060 -143 V N 120.020 -144 S H 9.110 -144 S C 176.550 -144 S CA 61.560 -144 S CB 62.700 -144 S N 120.110 -145 S H 7.920 -145 S C 174.110 -145 S CA 59.400 -145 S N 116.080 -146 G H 7.880 -146 G C 174.850 -146 G CA 44.610 -146 G N 107.000 -147 I H 7.830 -147 I C 176.500 -147 I CA 62.090 -147 I CB 38.460 -147 I N 123.520 -148 V H 7.670 -148 V C 174.820 -148 V CA 62.570 -148 V CB 32.860 -148 V N 126.450 -149 V H 8.840 -149 V C 173.890 -149 V CA 61.770 -149 V CB 32.780 -149 V N 128.490 -150 A H 8.460 -150 A C 174.000 -150 A CA 50.140 -150 A CB 20.120 -150 A N 131.920 -151 A H 9.540 -151 A C 174.870 -151 A CA 49.520 -151 A CB 22.140 -151 A N 126.350 -152 A H 7.610 -152 A C 178.650 -152 A CA 52.310 -152 A CB 19.390 -152 A N 124.990 -153 A H 9.120 -153 A C 176.580 -153 A CA 54.600 -153 A N 122.490 -154 G H 7.310 -154 G C 172.770 -154 G CA 43.190 -154 G N 101.390 -155 N H 8.820 -155 N C 177.790 -155 N CA 50.960 -155 N CB 37.990 -155 N N 120.260 -156 E H 7.500 -156 E C 177.310 -156 E CA 55.430 -156 E N 115.990 -157 G H 7.790 -157 G C 171.700 -157 G CA 45.040 -157 G N 107.260 -158 S H 8.380 -158 S C 174.630 -158 S CA 57.500 -158 S CB 65.060 -158 S N 113.890 -159 S H 9.280 -159 S C 174.630 -159 S CA 56.710 -159 S N 121.260 -160 G H 8.590 -160 G C 174.760 -160 G CA 45.980 -161 S C 174.250 -161 S CA 57.980 -161 S CB 63.400 -162 T H 7.920 -162 T C 173.940 -162 T CA 61.610 -162 T CB 70.050 -162 T N 117.150 -163 S H 8.780 -163 S C 177.550 -163 S CA 57.480 -163 S CB 62.700 -163 S N 118.590 -164 T H 9.510 -164 T C 174.430 -164 T CA 59.620 -164 T CB 68.910 -164 T N 118.340 -165 V H 7.970 -165 V C 176.280 -165 V CA 63.220 -165 V N 127.950 -166 G H 8.000 -166 G C 172.330 -166 G CA 44.040 -166 G N 115.310 -167 Y H 8.930 -167 Y C 175.250 -167 Y CA 56.210 -167 Y CB 38.560 -168 P C 176.500 -168 P CA 62.840 -168 P CB 35.430 -169 A H 7.970 -169 A C 176.750 -169 A CA 54.430 -169 A CB 17.750 -169 A N 127.970 -170 K H 8.290 -170 K C 180.260 -170 K CA 59.760 -170 K CB 34.650 -170 K N 113.860 -171 Y H 7.690 -171 Y C 175.760 -171 Y CA 54.130 -171 Y CB 34.880 -172 P C 178.550 -172 P CA 63.770 -172 P CB 31.690 -173 S H 8.740 -173 S C 176.250 -173 S CA 60.060 -173 S CB 61.300 -173 S N 116.470 -174 T H 8.220 -174 T C 175.520 -174 T CA 61.980 -174 T CB 71.090 -174 T N 113.020 -175 I H 8.450 -175 I C 173.960 -175 I CA 60.890 -175 I CB 39.130 -175 I N 122.960 -176 A H 10.690 -176 A C 179.160 -176 A CA 51.320 -176 A CB 20.040 -176 A N 133.510 -177 V H 8.580 -177 V C 176.620 -177 V CA 61.850 -177 V N 124.140 -178 G H 9.010 -178 G C 171.990 -178 G CA 43.850 -178 G N 116.400 -179 A H 7.820 -179 A C 176.640 -179 A CA 49.690 -179 A CB 24.680 -179 A N 117.310 -180 V H 7.850 -180 V C 175.790 -180 V CA 58.000 -180 V CB 35.870 -180 V N 111.710 -181 N H 8.290 -181 N C 178.040 -181 N CA 50.540 -181 N CB 39.230 -181 N N 118.210 -182 S H 8.470 -182 S C 175.230 -182 S CA 60.480 -182 S CB 62.700 -182 S N 113.650 -183 S H 7.670 -183 S C 173.730 -183 S CA 57.420 -183 S CB 62.990 -183 S N 117.030 -184 N H 8.000 -184 N C 173.440 -184 N CA 54.840 -184 N CB 35.770 -184 N N 112.650 -185 Q H 7.730 -185 Q C 176.580 -185 Q CA 53.930 -185 Q CB 29.210 -185 Q N 115.830 -186 R H 8.260 -186 R C 175.960 -186 R CA 56.350 -186 R CB 29.290 -186 R N 123.070 -187 A H 8.050 -187 A C 179.360 -187 A CA 50.810 -187 A CB 18.700 -187 A N 131.110 -188 S H 8.760 -188 S C 174.850 -188 S CA 61.250 -188 S CB 62.340 -188 S N 119.220 -189 F H 6.080 -189 F C 176.870 -189 F CA 55.490 -189 F CB 38.730 -189 F N 110.760 -190 S H 7.330 -190 S C 175.480 -190 S CA 59.900 -190 S CB 63.650 -190 S N 119.160 -191 S H 8.780 -191 S C 171.210 -191 S CA 62.090 -191 S CB 64.720 -191 S N 128.380 -192 A H 7.330 -192 A C 174.010 -192 A CA 49.830 -192 A N 123.310 -193 G H 7.840 -193 G C 173.240 -193 G CA 44.220 -193 G N 108.390 -194 S H 8.430 -194 S C 175.430 -194 S CA 60.710 -194 S CB 62.550 -194 S N 115.000 -195 E H 9.050 -195 E C 179.280 -195 E CA 57.820 -195 E CB 28.900 -195 E N 117.630 -196 L H 7.490 -196 L C 175.070 -196 L CA 56.430 -196 L CB 44.080 -196 L N 122.250 -197 D H 8.190 -197 D C 175.670 -197 D CA 56.900 -197 D CB 43.430 -197 D N 121.320 -198 V H 8.000 -198 V C 172.720 -198 V CA 58.730 -198 V CB 37.730 -198 V N 109.320 -199 M H 8.550 -199 M C 175.390 -199 M CA 51.350 -199 M CB 36.790 -199 M N 114.020 -200 A H 8.430 -200 A C 172.900 -200 A CA 50.270 -200 A CB 20.980 -201 P C 175.930 -201 P CA 63.410 -202 G H 8.890 -202 G C 172.070 -202 G CA 45.630 -202 G N 105.260 -203 V H 7.150 -203 V C 175.240 -203 V CA 61.230 -203 V CB 34.490 -203 V N 118.730 -204 S H 9.980 -204 S C 173.570 -204 S CA 58.700 -204 S CB 61.230 -204 S N 125.530 -205 I H 8.630 -205 I C 175.640 -205 I CA 57.610 -205 I CB 35.490 -205 I N 120.760 -206 Q H 8.940 -206 Q C 174.680 -206 Q CA 55.630 -206 Q CB 28.610 -206 Q N 132.490 -207 S H 8.350 -207 S C 174.130 -207 S CA 54.530 -207 S CB 60.070 -207 S N 117.860 -208 T H 8.940 -208 T CA 60.010 -208 T CB 69.380 -208 T N 111.040 -209 L H 7.920 -209 L CA 51.310 -209 L CB 43.690 -210 P C 176.920 -210 P CA 63.470 -211 G H 8.780 -211 G C 176.810 -211 G CA 45.210 -211 G N 109.920 -212 G H 7.580 -212 G C 173.580 -212 G CA 45.520 -212 G N 105.800 -213 T H 6.720 -213 T C 173.380 -213 T CA 58.560 -213 T CB 70.780 -213 T N 110.070 -214 Y H 8.490 -214 Y C 175.290 -214 Y CA 56.510 -214 Y N 118.080 -215 G H 8.780 -215 G C 171.780 -215 G CA 45.910 -215 G N 108.040 -216 A H 8.500 -216 A C 176.690 -216 A CA 50.300 -216 A CB 20.490 -216 A N 123.320 -217 Y H 7.760 -217 Y C 175.060 -217 Y CA 53.780 -217 Y CB 43.840 -217 Y N 120.520 -218 N H 8.590 -218 N C 175.140 -218 N CA 50.560 -218 N N 115.940 -219 G H 9.130 -219 G C 176.990 -219 G CA 46.780 -219 G N 107.660 -220 T H 10.320 -220 T C 179.840 -220 T CA 66.860 -220 T CB 70.010 -220 T N 116.270 -221 S H 10.900 -221 S C 171.270 -221 S CA 60.880 -221 S CB 63.710 -221 S N 122.910 -222 M H 7.590 -222 M C 176.400 -222 M CA 57.640 -222 M CB 32.910 -222 M N 124.030 -223 A H 6.970 -223 A CA 54.280 -223 A CB 20.660 -223 A N 123.470 -224 T H 7.650 -224 T CA 70.010 -224 T CB 66.730 -225 P C 179.840 -225 P CA 64.650 -225 P CB 32.580 -226 H H 7.830 -226 H C 177.620 -226 H CA 62.230 -226 H CB 27.900 -226 H N 117.140 -227 V H 7.540 -227 V C 177.480 -227 V CA 65.520 -227 V CB 30.830 -227 V N 119.280 -228 A H 8.110 -228 A C 179.810 -228 A CA 55.480 -228 A N 122.390 -229 G H 8.740 -229 G C 175.190 -229 G CA 46.860 -229 G N 102.240 -230 A H 8.090 -230 A C 179.110 -230 A CA 55.360 -230 A CB 19.470 -230 A N 125.450 -231 A H 8.390 -231 A C 178.210 -231 A CA 55.090 -231 A CB 18.120 -231 A N 118.700 -232 A H 7.620 -232 A C 179.430 -232 A CA 54.850 -232 A CB 16.740 -232 A N 118.050 -233 L H 8.270 -233 L C 180.610 -233 L CA 57.770 -233 L CB 42.370 -233 L N 117.720 -234 I H 8.230 -234 I C 177.740 -234 I CA 66.490 -234 I CB 37.780 -234 I N 119.250 -235 L H 8.190 -235 L C 177.820 -235 L CA 56.740 -235 L CB 42.350 -235 L N 119.310 -236 S H 7.770 -236 S C 174.880 -236 S CA 60.290 -236 S CB 63.850 -236 S N 112.940 -237 K H 7.010 -237 K C 174.980 -237 K CA 57.630 -237 K CB 33.860 -237 K N 123.460 -238 H H 7.920 -238 H C 173.960 -238 H CA 51.700 -238 H CB 26.870 -239 P C 179.100 -239 P CA 64.680 -239 P CB 32.010 -240 T H 7.800 -240 T C 176.420 -240 T CA 61.480 -240 T CB 69.380 -240 T N 106.790 -241 W H 8.040 -241 W C 176.800 -241 W CA 56.330 -241 W CB 29.380 -241 W N 125.700 -242 T H 8.710 -242 T C 175.720 -242 T CA 59.840 -242 T CB 72.060 -242 T N 111.250 -243 N H 9.260 -243 N C 177.430 -243 N CA 56.050 -243 N CB 35.480 -243 N N 118.680 -244 A H 7.430 -244 A C 179.700 -244 A CA 54.700 -244 A CB 18.170 -244 A N 125.360 -245 Q H 7.590 -245 Q C 178.720 -245 Q CA 58.810 -245 Q CB 28.980 -245 Q N 119.950 -246 V H 8.430 -246 V C 177.480 -246 V CA 67.390 -246 V CB 31.750 -246 V N 118.710 -247 R H 8.340 -247 R C 177.280 -247 R CA 60.620 -247 R CB 28.900 -247 R N 117.640 -248 D H 8.360 -248 D C 180.280 -248 D CA 57.290 -248 D CB 41.160 -248 D N 118.500 -249 R H 8.160 -249 R C 179.870 -249 R CA 57.300 -249 R CB 29.300 -249 R N 118.460 -250 L H 8.270 -250 L C 179.090 -250 L CA 57.430 -250 L CB 42.510 -250 L N 121.220 -251 E H 8.380 -251 E C 178.980 -251 E CA 60.340 -251 E CB 30.140 -251 E N 115.580 -252 S H 8.770 -252 S C 175.970 -252 S CA 61.310 -252 S CB 63.330 -252 S N 113.000 -253 T H 7.090 -253 T C 173.190 -253 T CA 60.890 -253 T CB 69.380 -253 T N 107.450 -254 A H 6.650 -254 A C 177.800 -254 A CA 52.370 -254 A CB 17.820 -254 A N 125.200 -255 T H 9.510 -255 T C 173.760 -255 T CA 62.090 -255 T CB 69.930 -255 T N 121.340 -256 Y H 8.800 -256 Y C 175.770 -256 Y CA 59.990 -256 Y CB 38.380 -256 Y N 130.800 -257 L H 7.630 -257 L C 174.970 -257 L CA 53.430 -257 L N 125.820 -258 G H 5.220 -258 G C 171.140 -258 G CA 43.960 -258 G N 103.460 -259 N H 8.380 -259 N C 178.110 -259 N CA 54.640 -259 N CB 40.090 -259 N N 115.950 -260 S H 9.120 -260 S C 176.800 -260 S CA 60.750 -260 S CB 62.950 -260 S N 125.090 -261 F H 8.570 -261 F C 172.990 -261 F CA 61.170 -261 F CB 39.520 -261 F N 126.600 -262 Y H 7.150 -262 Y C 176.550 -262 Y CA 58.510 -262 Y CB 41.330 -262 Y N 108.760 -263 Y H 7.760 -263 Y C 175.600 -263 Y CA 58.350 -263 Y N 114.080 -264 G H 8.430 -264 G C 175.550 -264 G CA 45.980 -264 G N 109.210 -265 K H 8.980 -265 K C 175.940 -265 K CA 56.980 -265 K N 124.630 -266 G H 7.950 -266 G C 173.460 -266 G CA 43.270 -266 G N 103.810 -267 L H 8.210 -267 L C 177.060 -267 L CA 53.680 -267 L CB 45.100 -267 L N 121.560 -268 I H 7.240 -268 I C 174.180 -268 I CA 63.040 -268 I CB 39.230 -268 I N 117.640 -269 N H 9.570 -269 N C 175.880 -269 N CA 51.110 -269 N CB 39.130 -269 N N 120.510 -270 V H 8.830 -270 V C 175.580 -270 V CA 65.060 -270 V CB 32.390 -270 V N 120.300 -271 Q H 7.260 -271 Q C 178.230 -271 Q CA 59.260 -271 Q CB 27.880 -271 Q N 120.520 -272 A H 7.380 -272 A C 181.040 -272 A CA 53.680 -272 A CB 18.720 -272 A N 121.170 -273 A H 8.380 -273 A C 178.550 -273 A CA 55.100 -273 A CB 19.310 -273 A N 120.420 -274 A H 7.850 -274 A C 177.620 -274 A CA 51.530 -274 A CB 20.500 -274 A N 114.190 -275 Q H 7.380 - -S2 -37 0.784843155603 S -46 0.833867161123 G -62 0.750076147679 S -73 0.852685423074 A -76 0.845983879606 N -150 0.926544346372 A -154 0.893629468847 G -157 0.801104573686 G -158 0.729970768835 S -176 0.866372537251 A -177 0.816366901233 V -181 0.889742351141 N -188 0.875269308657 S -191 0.93068411951 S -204 0.877538440901 S -212 0.673125352272 G -214 0.753907422599 Y -228 0.901308380321 A - -pH -6.50 diff --git a/train_model/shifts/R133_bmr16310.tab b/train_model/shifts/R133_bmr16310.tab deleted file mode 100644 index eb5c143..0000000 --- a/train_model/shifts/R133_bmr16310.tab +++ /dev/null @@ -1,802 +0,0 @@ -DATA SEQUENCE AFSGTWQVYAQENYEEFLKALALPEDLIKMARDIKPIVEIQQKGDDFVVTSKTPRQTVTNSFTLGKEADITMDGKLKCTVHLANGKLVCKSEFSHEQEVKGNEMVETITFGGVTLIRRSKRV - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 A CA 53.770 -1 A CB 22.170 -2 F H 8.400 -2 F CA 60.790 -2 F CB 40.490 -2 F N 112.570 -3 S H 8.000 -3 S HA 4.410 -3 S HB2 4.010 -3 S HB3 4.010 -3 S CA 60.000 -3 S CB 63.860 -3 S N 110.760 -4 G H 9.060 -4 G HA2 4.110 -4 G HA3 3.830 -4 G CA 44.120 -4 G N 110.950 -5 T H 8.360 -5 T HA 4.840 -5 T HB 3.870 -5 T HG1 1.140 -5 T HG2 1.140 -5 T CA 62.640 -5 T CB 69.170 -5 T N 117.250 -6 W H 9.500 -6 W HA 5.010 -6 W HB2 3.210 -6 W HB3 3.210 -6 W HE1 9.490 -6 W CA 55.110 -6 W CB 30.600 -6 W N 127.240 -6 W NE1 126.190 -7 Q H 9.400 -7 Q CA 53.620 -7 Q CB 30.870 -7 Q N 123.070 -8 V H 8.310 -8 V CA 63.230 -8 V CB 31.400 -8 V N 130.890 -9 Y H 9.520 -9 Y CA 56.400 -9 Y CB 40.300 -9 Y N 123.580 -10 A H 7.370 -10 A HA 4.710 -10 A HB 1.230 -10 A CA 51.620 -10 A CB 22.130 -10 A N 125.330 -11 Q H 8.920 -11 Q CA 54.470 -11 Q CB 30.970 -11 Q N 119.980 -12 E H 9.270 -12 E HA 4.500 -12 E HB2 2.230 -12 E HB3 2.230 -12 E HG2 1.990 -12 E HG3 1.990 -12 E CA 56.080 -12 E CB 30.880 -12 E N 124.430 -13 N H 9.230 -13 N CA 53.850 -13 N CB 37.650 -13 N N 118.020 -14 Y H 7.890 -14 Y HA 4.550 -14 Y HB2 3.160 -14 Y HB3 3.160 -14 Y CA 58.880 -14 Y CB 38.670 -14 Y N 117.590 -15 E H 8.990 -15 E HA 3.620 -15 E HB2 2.210 -15 E HB3 2.060 -15 E CA 60.920 -15 E CB 28.790 -15 E N 117.570 -16 E H 8.680 -16 E HA 3.910 -16 E HB2 2.440 -16 E HB3 2.060 -16 E CA 59.770 -16 E CB 28.430 -16 E N 117.590 -17 F H 8.230 -17 F HA 4.080 -17 F HB2 3.490 -17 F HB3 3.490 -17 F CA 62.190 -17 F CB 40.100 -17 F N 122.970 -18 L H 8.530 -18 L HA 3.740 -18 L HB2 1.800 -18 L HB3 1.800 -18 L CA 57.810 -18 L CB 41.570 -18 L N 117.470 -19 K H 7.960 -19 K HA 4.010 -19 K HB2 1.440 -19 K HB3 1.830 -19 K CA 59.370 -19 K CB 31.950 -19 K N 116.860 -20 A H 8.000 -20 A CA 54.700 -20 A CB 17.570 -20 A N 125.290 -21 L H 7.300 -21 L HA 3.760 -21 L HB2 1.250 -21 L HB3 1.670 -21 L CA 54.970 -21 L CB 42.060 -21 L N 116.450 -22 A H 8.000 -22 A HA 4.010 -22 A HB 1.430 -22 A CA 52.390 -22 A CB 15.760 -22 A N 117.830 -23 L H 7.130 -23 L HA 4.470 -23 L HB2 1.330 -23 L HB3 1.330 -23 L CA 53.370 -23 L CB 41.500 -23 L N 119.590 -24 P CA 62.300 -24 P CB 32.340 -25 E H 8.840 -25 E CA 59.970 -25 E CB 29.540 -25 E N 121.870 -26 D H 8.920 -26 D HA 4.330 -26 D HB2 2.610 -26 D HB3 2.610 -26 D CA 56.670 -26 D CB 39.250 -26 D N 116.460 -27 L H 7.280 -27 L HA 4.260 -27 L HB2 1.690 -27 L HB3 1.690 -27 L HD1 0.910 -27 L HD2 0.910 -27 L CA 56.770 -27 L CB 41.470 -27 L N 120.070 -28 I H 7.890 -28 I HA 3.380 -28 I HB 1.920 -28 I HG2 0.870 -28 I CA 66.120 -28 I CB 37.290 -28 I N 121.060 -29 K H 7.850 -29 K CA 59.370 -29 K CB 32.070 -29 K N 117.270 -30 M H 7.250 -30 M CA 57.150 -30 M CB 33.030 -30 M N 114.860 -31 A H 8.060 -31 A HA 4.320 -31 A HB 1.410 -31 A CA 53.610 -31 A CB 19.220 -31 A N 120.710 -32 R H 7.970 -32 R CA 59.070 -32 R CB 29.500 -32 R N 115.500 -33 D H 8.010 -33 D HA 4.950 -33 D HB2 2.950 -33 D HB3 2.950 -33 D CA 54.370 -33 D CB 41.550 -33 D N 116.840 -34 I H 7.630 -34 I HA 4.170 -34 I HB 2.080 -34 I HD1 0.960 -34 I CA 60.710 -34 I CB 37.970 -34 I N 120.710 -35 K H 8.760 -35 K HA 4.800 -35 K HB2 1.640 -35 K HB3 1.640 -35 K CA 52.790 -35 K CB 32.320 -35 K N 128.670 -36 P CA 62.440 -36 P CB 32.870 -37 I H 8.100 -37 I HA 4.930 -37 I HB 1.730 -37 I HG12 0.940 -37 I HG13 1.180 -37 I CA 60.160 -37 I CB 40.240 -37 I N 118.050 -38 V H 9.600 -38 V HA 5.100 -38 V HB 2.080 -38 V HG1 0.850 -38 V HG2 0.850 -38 V CA 60.770 -38 V CB 34.400 -38 V N 128.470 -39 E H 9.640 -39 E HA 5.130 -39 E HB2 2.240 -39 E HB3 2.080 -39 E CA 54.520 -39 E CB 32.090 -39 E N 127.820 -40 I H 9.570 -40 I HA 5.190 -40 I HB 2.450 -40 I HG12 0.910 -40 I CA 60.890 -40 I CB 39.840 -40 I N 125.080 -41 Q H 9.240 -41 Q HA 4.740 -41 Q HB2 1.970 -41 Q HB3 1.970 -41 Q HG2 2.290 -41 Q HG3 2.290 -41 Q CA 54.690 -41 Q CB 31.420 -41 Q N 127.270 -42 Q H 8.310 -42 Q HA 4.480 -42 Q HB2 1.760 -42 Q HB3 1.760 -42 Q HG2 1.070 -42 Q HG3 1.070 -42 Q CA 53.980 -42 Q CB 30.150 -42 Q N 125.110 -43 K H 8.810 -43 K HA 4.400 -43 K HB2 1.650 -43 K HB3 1.650 -43 K HE2 2.920 -43 K HE3 2.920 -43 K HG2 1.290 -43 K HG3 1.290 -43 K CA 55.130 -43 K CB 33.070 -43 K N 129.740 -44 G H 8.940 -44 G CA 47.280 -44 G N 116.880 -45 D H 8.850 -45 D HA 4.820 -45 D HB2 2.650 -45 D HB3 3.110 -45 D CA 54.350 -45 D CB 41.190 -45 D N 127.070 -46 D H 8.010 -46 D HA 5.280 -46 D HB2 2.730 -46 D HB3 2.890 -46 D CA 54.010 -46 D CB 41.600 -46 D N 119.440 -47 F H 9.280 -47 F HA 5.080 -47 F CA 56.500 -47 F CB 43.440 -47 F N 120.970 -48 V H 8.570 -48 V HA 4.520 -48 V HB 1.880 -48 V HG1 0.870 -48 V HG2 0.870 -48 V CA 62.540 -48 V CB 34.180 -48 V N 121.240 -49 V H 9.310 -49 V HA 5.080 -49 V HB 2.100 -49 V HG1 0.990 -49 V HG2 0.990 -49 V CA 61.290 -49 V CB 34.210 -49 V N 127.620 -50 T H 9.740 -50 T HA 5.410 -50 T HB 4.110 -50 T HG1 1.150 -50 T HG2 1.150 -50 T CA 61.420 -50 T CB 70.600 -50 T N 127.350 -51 S H 9.380 -51 S HA 5.410 -51 S HB2 3.830 -51 S HB3 3.830 -51 S CA 56.880 -51 S CB 64.390 -51 S N 122.300 -52 K H 9.640 -52 K CA 56.230 -52 K CB 35.600 -52 K N 125.640 -53 T H 8.530 -53 T CA 58.970 -53 T CB 69.380 -53 T N 115.550 -54 P CA 65.470 -54 P CB 31.850 -55 R H 7.970 -55 R HA 4.420 -55 R HB2 1.660 -55 R HB3 1.660 -55 R HD2 3.210 -55 R HD3 3.210 -55 R CA 56.030 -55 R CB 31.660 -55 R N 111.060 -56 Q H 7.610 -56 Q HA 4.710 -56 Q HB2 1.950 -56 Q HB3 1.950 -56 Q HG2 2.170 -56 Q HG3 2.170 -56 Q CA 54.780 -56 Q CB 32.140 -56 Q N 117.350 -57 T H 8.700 -57 T CA 62.170 -57 T CB 70.630 -57 T N 122.840 -58 V H 8.890 -58 V HA 4.430 -58 V HB 2.010 -58 V HG1 0.890 -58 V HG2 0.890 -58 V CA 61.560 -58 V CB 34.920 -58 V N 126.590 -59 T H 8.960 -59 T HA 5.230 -59 T HB 4.370 -59 T HG1 1.120 -59 T HG2 1.120 -59 T CA 61.580 -59 T CB 70.470 -59 T N 125.090 -60 N H 9.240 -60 N CA 52.410 -60 N CB 42.960 -60 N N 124.880 -61 S H 8.810 -61 S HA 5.360 -61 S HB2 3.880 -61 S HB3 3.880 -61 S CA 56.700 -61 S CB 64.960 -61 S N 116.450 -62 F H 8.340 -62 F HA 5.030 -62 F HB2 3.880 -62 F HB3 3.880 -62 F CA 56.250 -62 F CB 40.350 -62 F N 118.570 -63 T H 9.230 -63 T HA 5.510 -63 T HB 3.690 -63 T HG1 1.440 -63 T HG2 1.440 -63 T CA 61.000 -63 T CB 72.180 -63 T N 118.580 -64 L H 9.070 -64 L CA 56.590 -64 L CB 41.530 -64 L N 124.580 -65 G H 8.740 -65 G HA2 4.170 -65 G HA3 3.530 -65 G CA 45.490 -65 G N 108.070 -66 K H 7.900 -66 K HA 4.790 -66 K HB2 1.940 -66 K HB3 1.940 -66 K HE2 3.070 -66 K HE3 3.070 -66 K HG2 1.430 -66 K HG3 1.430 -66 K CA 54.130 -66 K CB 34.740 -66 K N 119.500 -67 E H 8.690 -67 E HA 4.330 -67 E HB2 2.020 -67 E HB3 2.020 -67 E CA 58.090 -67 E CB 30.520 -67 E N 124.670 -68 A H 9.170 -68 A HB 1.540 -68 A CA 50.890 -68 A CB 22.640 -68 A N 130.110 -69 D H 8.260 -69 D HA 5.100 -69 D HB2 2.580 -69 D CA 53.400 -69 D CB 41.830 -69 D N 119.250 -70 I H 8.990 -70 I HA 4.370 -70 I HB 1.700 -70 I HG2 0.590 -70 I CA 58.210 -70 I CB 39.350 -70 I N 124.880 -71 T H 9.130 -71 T HA 5.060 -71 T HB 3.920 -71 T HG1 1.250 -71 T HG2 1.250 -71 T CA 61.780 -71 T CB 69.390 -71 T N 122.020 -73 M CA 58.540 -73 M CB 32.740 -74 D H 8.190 -74 D HA 4.530 -74 D HB2 2.680 -74 D HB3 2.680 -74 D CA 53.100 -74 D CB 40.830 -74 D N 114.070 -75 G H 8.060 -75 G HA2 4.170 -75 G HA3 3.540 -75 G CA 45.420 -75 G N 107.300 -76 K H 7.420 -76 K CA 55.220 -76 K CB 32.510 -76 K N 120.860 -78 L CA 53.680 -78 L CB 44.410 -79 K H 8.120 -79 K CA 54.510 -79 K CB 34.970 -79 K N 119.780 -80 C H 8.690 -80 C CA 54.530 -80 C CB 45.350 -80 C N 116.410 -81 T H 8.780 -81 T CA 62.600 -81 T CB 68.760 -81 T N 118.710 -82 V H 8.680 -82 V CA 61.530 -82 V CB 31.650 -82 V N 130.830 -83 H H 8.620 -83 H HA 5.000 -83 H HB2 2.960 -83 H HB3 2.960 -83 H CA 54.990 -83 H CB 33.390 -83 H N 123.310 -84 L H 9.090 -84 L CA 53.640 -84 L N 123.550 -84 L CB 44.240 -85 A H 9.030 -85 A HA 4.670 -85 A HB 1.340 -85 A CA 51.290 -85 A CB 20.700 -85 A N 128.270 -86 N CA 53.940 -86 N CB 37.370 -87 G H 8.570 -87 G HA2 4.280 -87 G HA3 3.680 -87 G CA 45.500 -87 G N 102.880 -88 K H 7.870 -88 K HA 5.040 -88 K HB2 1.810 -88 K HB3 1.810 -88 K HD2 1.610 -88 K HD3 1.610 -88 K HE2 2.880 -88 K HE3 2.880 -88 K HG2 1.210 -88 K HG3 1.210 -88 K CA 54.970 -88 K CB 34.070 -88 K N 119.890 -89 L CA 54.910 -89 L CB 44.630 -90 V H 9.210 -90 V CA 54.910 -90 V CB 34.160 -90 V N 127.170 -91 C H 8.510 -91 C CA 53.950 -91 C CB 43.480 -91 C N 125.070 -92 K H 8.860 -92 K CA 55.360 -92 K CB 35.940 -92 K N 123.470 -93 S H 9.200 -93 S CA 56.480 -93 S CB 66.070 -93 S N 120.840 -94 E H 8.990 -94 E N 120.270 -96 F CA 56.570 -96 F CB 43.870 -97 S H 8.120 -97 S CA 61.030 -97 S CB 65.310 -97 S N 118.720 -98 H H 8.000 -98 H CA 62.870 -98 H CB 32.170 -98 H N 123.470 -99 E H 8.250 -99 E CA 60.670 -99 E CB 38.670 -99 E N 121.370 -100 Q H 8.400 -100 Q CA 53.770 -100 Q CB 32.270 -100 Q N 127.170 -101 E H 8.660 -101 E CA 54.590 -101 E CB 34.140 -101 E N 123.300 -102 V H 8.700 -102 V HA 4.350 -102 V HG1 0.420 -102 V HG2 0.810 -102 V CA 61.440 -102 V CB 33.620 -102 V N 126.080 -103 K H 8.950 -103 K HA 4.550 -103 K HB2 1.740 -103 K HB3 1.740 -103 K HE2 2.910 -103 K HE3 2.910 -103 K HG2 1.350 -103 K HG3 1.350 -103 K CA 54.930 -103 K CB 33.410 -103 K N 128.830 -104 G H 9.110 -104 G CA 47.420 -104 G N 116.320 -105 N H 8.970 -105 N CA 52.950 -105 N CB 38.720 -105 N N 125.070 -106 E H 8.100 -106 E HA 5.600 -106 E HB2 2.140 -106 E HB3 2.140 -106 E HG2 2.460 -106 E HG3 2.460 -106 E CA 55.450 -106 E CB 33.210 -106 E N 119.920 -107 M H 8.810 -107 M CA 53.920 -107 M CB 35.000 -107 M N 123.340 -108 V H 8.950 -108 V HA 4.780 -108 V HB 2.140 -108 V HG1 0.880 -108 V HG2 0.880 -108 V CA 61.370 -108 V CB 34.140 -108 V N 126.070 -109 E H 9.250 -109 E HA 5.500 -109 E HB2 2.000 -109 E HB3 2.000 -109 E HG2 2.300 -109 E HG3 2.300 -109 E CA 53.570 -109 E CB 34.070 -109 E N 128.270 -110 T H 8.750 -110 T HA 4.800 -110 T HB 3.850 -110 T HG1 0.960 -110 T HG2 0.960 -110 T CA 61.670 -110 T CB 69.170 -110 T N 119.710 -111 I H 9.440 -111 I HA 4.980 -111 I HB 1.340 -111 I HG12 0.850 -111 I CA 60.400 -111 I CB 39.740 -111 I N 131.820 -112 T H 9.290 -112 T HA 5.700 -112 T HB 3.830 -112 T HG2 1.050 -112 T CA 60.730 -112 T CB 70.700 -112 T N 122.300 -113 F H 9.040 -113 F HA 5.040 -113 F HB2 2.780 -113 F HB3 3.210 -113 F CA 57.590 -113 F CB 42.760 -113 F N 124.840 -114 G H 8.460 -114 G HA2 3.540 -114 G HA3 3.540 -114 G CA 46.710 -114 G N 115.400 -115 G H 8.500 -115 G HA2 4.100 -115 G HA3 3.630 -115 G CA 44.770 -115 G N 105.070 -116 V H 8.020 -116 V HA 4.270 -116 V HB 2.310 -116 V CA 62.140 -116 V CB 33.300 -116 V N 122.940 -117 T H 8.720 -117 T HA 5.190 -117 T HB 3.810 -117 T HG1 0.970 -117 T HG2 0.970 -117 T CA 62.090 -117 T CB 70.130 -117 T N 123.110 -118 L H 9.600 -118 L HA 4.870 -118 L CA 53.190 -118 L CB 44.150 -118 L N 132.070 -119 I H 7.850 -119 I HA 5.160 -119 I HB 1.650 -119 I HD1 0.700 -119 I CA 59.230 -119 I CB 39.120 -119 I N 124.830 -120 R H 9.240 -120 R HA 5.180 -120 R HB2 1.490 -120 R HB3 1.490 -120 R CA 54.600 -120 R CB 34.270 -120 R N 126.340 -121 R H 8.930 -121 R CA 54.910 -121 R CB 31.910 -121 R N 126.080 -122 S H 9.330 -122 S HA 5.670 -122 S HB2 3.750 -122 S HB3 3.750 -122 S CA 57.790 -122 S CB 67.290 -122 S N 117.320 -123 K H 8.450 -123 K HA 5.800 -123 K HB2 2.000 -123 K HB3 2.000 -123 K CA 53.720 -123 K CB 36.090 -123 K N 118.370 -124 R H 8.300 -124 R HA 3.850 -124 R HG2 1.010 -124 R HG3 1.010 -124 R CA 56.920 -124 R CB 30.210 -124 R N 125.300 -125 V H 8.310 -125 V HA 4.020 -125 V HG1 0.900 -125 V HG2 0.900 -125 V CA 63.640 -125 V CB 32.890 -125 V N 129.090 - -S2 -1 0.748933806732 A -2 0.756290414282 F -3 0.769868911892 S -4 0.792043960578 G -5 0.821452036201 T -6 0.851454790179 W -7 0.865914119054 Q -8 0.867847156028 V -9 0.861920499473 Y -10 0.83908762957 A -11 0.789161099326 Q -12 0.70074588076 E -13 0.710514932796 N -14 0.756442288155 Y -15 0.882295484442 E -16 0.905673611493 E -17 0.907465352808 F -18 0.891148767691 L -19 0.871115057093 K -20 0.847943132461 A -21 0.8080531626 L -22 0.764860327391 A -23 0.750091690999 L -24 0.782568104352 P -25 0.832002599255 E -26 0.872025343045 D -27 0.879121202988 L -28 0.894999736636 I -29 0.881108793124 K -30 0.857252479023 M -31 0.82012930456 A -32 0.794098889479 R -33 0.778952135278 D -34 0.780606519323 I -35 0.809751658758 K -36 0.851201186964 P -37 0.890768070288 I -38 0.909299103508 V -39 0.907823550952 E -40 0.891266316198 I -41 0.856270141976 Q -42 0.830169440797 Q -43 0.817465879586 K -44 0.826954903125 G -45 0.840118609575 D -46 0.844772830942 D -47 0.853169592718 F -48 0.866272657429 V -49 0.894105890612 V -50 0.908535575949 T -51 0.906009547397 S -52 0.881755280887 K -53 0.846046596334 T -54 0.823949928287 P -55 0.812866658978 R -56 0.820172095206 Q -57 0.830947353172 T -58 0.853678170943 V -59 0.879190233381 T -60 0.894338940114 N -61 0.900548441161 S -62 0.893482133611 F -63 0.873916776097 T -64 0.842997107776 L -65 0.816372857454 G -66 0.81892429121 K -67 0.814555264814 E -68 0.827404227322 A -69 0.82601108343 D -70 0.850003204283 I -71 0.856697955865 T -106 0.918759398822 E -121 0.824171162985 R - -pH -7.20 diff --git a/train_model/shifts/R134_bmr6876.tab b/train_model/shifts/R134_bmr6876.tab deleted file mode 100644 index 7259166..0000000 --- a/train_model/shifts/R134_bmr6876.tab +++ /dev/null @@ -1,1092 +0,0 @@ -DATA SEQUENCE SSHKVTKAHNGATLTVAVGELVEIQLPSNPTTGFAWYFEGGTKESPNESMFTVENKYFPPDSKLLGAGGTEHFHVTVKAAGTHAVNLTYMRPWTGPSHDSERFTVYLKAN - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 S H 8.640 -1 S HA 4.490 -1 S HB2 3.730 -1 S CA 58.210 -1 S CB 64.060 -1 S N 116.180 -2 S H 8.340 -2 S HA 4.630 -2 S HB2 3.730 -2 S CA 57.940 -2 S CB 64.420 -2 S N 117.210 -3 H H 8.620 -3 H HA 4.630 -3 H HB2 2.990 -3 H HB3 2.830 -3 H HD2 6.910 -3 H HE1 8.100 -3 H CA 55.200 -3 H CB 31.070 -3 H CD2 119.120 -3 H CE1 138.200 -3 H N 120.410 -4 K H 8.550 -4 K HA 4.880 -4 K HB2 1.650 -4 K HG2 1.180 -4 K HD2 1.480 -4 K HE2 2.800 -4 K CA 55.750 -4 K CB 33.210 -4 K CG 24.850 -4 K CD 28.980 -4 K CE 39.270 -4 K N 124.930 -5 V H 8.940 -5 V HA 4.380 -5 V HB 1.880 -5 V HG1 0.840 -5 V HG2 0.540 -5 V CA 60.310 -5 V CB 34.590 -5 V CG1 22.610 -5 V CG2 22.610 -5 V N 125.200 -6 T H 10.260 -6 T HA 5.160 -6 T HB 4.720 -6 T HG2 1.100 -6 T CA 59.530 -6 T CB 71.860 -6 T CG2 21.370 -6 T N 119.850 -7 K H 8.880 -7 K HA 3.920 -7 K HB2 1.840 -7 K HB3 1.740 -7 K HG2 1.490 -7 K HD2 1.670 -7 K CA 59.650 -7 K CB 32.410 -7 K CG 25.470 -7 K CD 29.670 -7 K N 118.750 -8 A H 7.880 -8 A HA 4.080 -8 A HB 1.080 -8 A CA 53.890 -8 A CB 18.060 -8 A N 120.200 -9 H H 8.170 -9 H HA 4.450 -9 H HB2 3.450 -9 H HB3 3.290 -9 H HD2 7.000 -9 H HE1 7.730 -9 H CA 57.940 -9 H CB 31.340 -9 H CD2 119.860 -9 H CE1 138.400 -9 H N 116.990 -10 N H 7.260 -10 N HA 3.990 -10 N HB2 3.110 -10 N HB3 2.930 -10 N HD21 7.800 -10 N HD22 6.980 -10 N CA 54.950 -10 N N 116.500 -10 N ND2 112.310 -11 G H 9.670 -11 G HA2 4.240 -11 G HA3 3.370 -11 G CA 44.970 -11 G N 117.220 -12 A H 8.500 -12 A HA 4.380 -12 A HB 1.530 -12 A CA 52.420 -12 A CB 20.320 -12 A N 123.870 -13 T H 8.280 -13 T HA 5.340 -13 T HB 3.880 -13 T HG2 0.950 -13 T CA 61.840 -13 T CB 69.820 -13 T CG2 21.130 -13 T N 114.050 -14 L H 9.240 -14 L HA 4.660 -14 L HB2 1.280 -14 L HB3 1.230 -14 L HG 1.330 -14 L HD1 0.580 -14 L CA 53.390 -14 L CB 44.060 -14 L CG 27.860 -14 L CD1 24.920 -14 L N 129.670 -15 T H 8.480 -15 T HA 4.970 -15 T HB 4.050 -15 T HG2 1.170 -15 T CA 62.120 -15 T CB 68.910 -15 T CG2 21.560 -15 T N 119.610 -16 V H 8.650 -16 V HA 4.610 -16 V HB 2.040 -16 V HG1 0.520 -16 V HG2 0.270 -16 V CA 58.340 -16 V CB 35.620 -16 V CG1 19.050 -16 V CG2 20.660 -16 V N 120.070 -17 A H 8.370 -17 A HA 5.100 -17 A HB 1.320 -17 A CA 49.670 -17 A CB 20.560 -17 A N 122.710 -18 V H 8.420 -18 V HA 3.200 -18 V HB 1.850 -18 V HG1 0.750 -18 V CA 66.120 -18 V CG1 21.640 -18 V N 121.070 -19 G H 8.620 -19 G HA2 4.330 -19 G HA3 3.570 -19 G CA 45.020 -19 G N 116.120 -20 E H 7.850 -20 E HA 4.260 -20 E HB2 2.320 -20 E HB3 2.060 -20 E HG2 2.400 -20 E HG3 2.250 -20 E CA 56.780 -20 E CB 31.360 -20 E CG 38.180 -20 E N 120.320 -21 L H 8.220 -21 L HA 4.850 -21 L HB2 1.590 -21 L HB3 1.510 -21 L HG 1.320 -21 L HD1 0.670 -21 L CA 54.670 -21 L CB 43.920 -21 L CG 27.740 -21 L CD1 25.300 -21 L N 123.220 -22 V H 9.380 -22 V HA 4.410 -22 V HB 1.970 -22 V HG1 0.840 -22 V HG2 0.640 -22 V CA 61.560 -22 V CB 33.740 -22 V CG1 21.300 -22 V CG2 21.010 -22 V N 126.850 -23 E H 8.710 -23 E HA 4.920 -23 E HB2 1.920 -23 E HB3 1.790 -23 E HG2 1.820 -23 E HG3 1.530 -23 E CA 54.750 -23 E CB 31.620 -23 E CG 36.790 -23 E N 128.100 -24 I H 9.060 -24 I HA 4.470 -24 I HB 1.770 -24 I HG12 1.570 -24 I HG13 0.610 -24 I HG2 0.130 -24 I HD1 0.610 -24 I CA 60.430 -24 I CB 39.950 -24 I CG1 27.130 -24 I CG2 16.720 -24 I CD1 14.730 -24 I N 126.480 -25 Q H 8.420 -25 Q HA 4.910 -25 Q HB2 1.570 -25 Q HB3 1.340 -25 Q HG2 1.830 -25 Q HG3 1.170 -25 Q HE21 7.240 -25 Q HE22 6.640 -25 Q CA 53.840 -25 Q CB 30.700 -25 Q CG 32.470 -25 Q N 126.380 -25 Q NE2 110.900 -26 L H 8.520 -26 L HA 4.730 -26 L HB2 0.520 -26 L HB3 0.420 -26 L HG 0.370 -26 L HD1 -0.650 -26 L HD2 -1.270 -26 L CA 50.910 -26 L CB 44.420 -26 L CG 25.260 -26 L CD1 21.130 -26 L CD2 23.450 -27 P HA 4.850 -27 P HB2 2.410 -27 P HB3 1.950 -27 P HG2 2.180 -27 P HG3 2.010 -27 P HD2 4.040 -27 P HD3 3.380 -27 P CA 63.010 -27 P CB 31.950 -27 P CG 27.500 -27 P CD 50.630 -28 S H 8.330 -28 S HA 4.780 -28 S HB2 4.120 -28 S HB3 3.880 -28 S CA 58.140 -28 S CB 66.720 -28 S N 118.520 -29 N H 8.210 -29 N HA 5.580 -29 N HB2 3.220 -29 N HB3 2.740 -29 N HD21 7.750 -29 N HD22 6.980 -29 N CA 49.570 -29 N CB 39.180 -29 N ND2 111.960 -30 P HA 4.730 -30 P HB2 2.110 -30 P HB3 1.800 -30 P HG2 1.420 -30 P HG3 1.260 -30 P HD2 3.910 -30 P HD3 3.600 -30 P CA 65.180 -30 P CB 31.960 -30 P CG 26.270 -30 P CD 51.430 -31 T H 7.900 -31 T HA 4.200 -31 T HB 4.250 -31 T HG2 1.320 -31 T CA 65.140 -31 T CB 68.550 -31 T CG2 21.620 -31 T N 112.950 -32 T H 7.810 -32 T HA 4.440 -32 T HB 4.580 -32 T HG2 1.310 -32 T CA 62.500 -32 T CG2 21.620 -32 T N 109.320 -33 G H 7.820 -33 G HA2 4.300 -33 G HA3 3.690 -33 G CA 45.450 -33 G N 109.360 -34 F H 7.550 -34 F HA 3.850 -34 F HB2 2.350 -34 F HB3 0.750 -34 F HD1 6.500 -34 F HE1 7.120 -34 F CA 56.960 -34 F CB 39.870 -34 F CD1 131.680 -34 F CE1 130.420 -34 F N 120.530 -35 A H 7.850 -35 A HA 4.120 -35 A HB 1.260 -35 A CA 51.180 -35 A CB 21.580 -35 A N 116.740 -36 W H 8.920 -36 W HA 5.000 -36 W HB2 3.100 -36 W HB3 2.640 -36 W HD1 7.410 -36 W HE1 10.270 -36 W HE3 7.070 -36 W HZ2 6.940 -36 W HZ3 6.760 -36 W HH2 6.760 -36 W CA 57.370 -36 W CB 30.700 -36 W CD1 126.770 -36 W CE3 120.250 -36 W CZ2 114.150 -36 W CZ3 123.200 -36 W CH2 123.200 -36 W N 118.710 -36 W NE1 131.730 -37 Y H 9.100 -37 Y HA 4.780 -37 Y HB2 3.430 -37 Y HB3 2.530 -37 Y HD1 6.840 -37 Y HE1 6.720 -37 Y CA 57.730 -37 Y CB 44.190 -37 Y CD1 132.820 -37 Y CE1 118.100 -37 Y N 118.490 -38 F H 8.960 -38 F HA 4.880 -38 F HB2 3.470 -38 F HB3 3.150 -38 F HD1 7.500 -38 F HE1 6.880 -38 F HZ 7.280 -38 F CA 59.100 -38 F CB 40.360 -38 F CD1 133.720 -38 F CE1 127.630 -38 F CZ 130.360 -38 F N 119.570 -39 E H 9.170 -39 E HA 4.030 -39 E HB2 2.090 -39 E HG2 2.330 -39 E CA 58.890 -39 E CG 35.960 -39 E N 121.110 -40 G H 8.920 -40 G HA2 4.260 -40 G HA3 3.780 -40 G CA 44.960 -40 G N 111.530 -41 G H 8.640 -41 G HA2 3.900 -41 G HA3 3.160 -41 G CA 46.460 -41 G N 107.050 -42 T H 7.290 -42 T HA 5.100 -42 T HB 4.410 -42 T HG2 1.230 -42 T CA 59.050 -42 T CB 71.020 -42 T CG2 21.020 -42 T N 109.580 -43 K H 9.150 -43 K HA 4.890 -43 K HB2 2.160 -43 K HB3 1.870 -43 K HG2 1.170 -43 K HD2 1.630 -43 K CA 55.370 -43 K CB 33.790 -43 K CG 25.750 -43 K CD 28.750 -43 K N 121.710 -44 E H 7.960 -44 E HA 4.310 -44 E HB2 2.100 -44 E HB3 1.830 -44 E HG2 2.330 -44 E CA 55.510 -44 E CB 30.910 -44 E CG 36.350 -44 E N 117.450 -45 S H 8.280 -45 S HA 3.570 -45 S HB2 4.010 -45 S CA 54.780 -45 S CB 65.240 -46 P HA 4.320 -46 P HB2 2.260 -46 P HB3 1.820 -46 P HG2 1.980 -46 P HG3 1.830 -46 P HD2 3.200 -46 P HD3 2.670 -46 P CA 63.630 -46 P CB 32.280 -46 P CG 27.070 -46 P CD 50.570 -47 N H 7.560 -47 N HA 4.440 -47 N HB2 2.600 -47 N HD21 7.630 -47 N HD22 7.020 -47 N CA 52.900 -47 N CB 37.890 -47 N N 114.080 -47 N ND2 111.880 -48 E H 9.020 -48 E HA 4.060 -48 E HB2 1.940 -48 E HG2 2.250 -48 E CA 58.230 -48 E CB 29.460 -48 E CG 36.510 -48 E N 126.730 -49 S H 7.990 -49 S HA 4.110 -49 S HB2 3.790 -49 S CA 60.360 -49 S CB 62.820 -49 S N 112.240 -50 M H 7.330 -50 M HA 4.450 -50 M HB2 1.900 -50 M HG2 2.780 -50 M HG3 2.230 -50 M HE 2.020 -50 M CA 55.840 -50 M CB 33.830 -50 M CG 32.760 -50 M CE 19.080 -50 M N 117.600 -51 F H 7.420 -51 F HA 5.080 -51 F HB2 2.880 -51 F HB3 2.690 -51 F HD1 6.660 -51 F HE1 7.120 -51 F HZ 7.320 -51 F CA 56.480 -51 F CB 40.000 -51 F CD1 132.530 -51 F N 111.960 -52 T H 8.830 -52 T HA 4.820 -52 T HB 4.350 -52 T HG2 1.240 -52 T CA 60.110 -52 T CB 70.910 -52 T CG2 22.070 -52 T N 112.990 -53 V H 8.900 -53 V HA 5.370 -53 V HB 2.180 -53 V HG1 1.340 -53 V CA 61.390 -53 V CB 36.280 -53 V CG1 22.910 -53 V N 120.410 -54 E H 8.600 -54 E HA 4.860 -54 E HB2 2.150 -54 E HB3 1.960 -54 E HG2 2.290 -54 E CA 55.150 -54 E CB 33.610 -54 E CG 36.640 -54 E N 126.010 -55 N H 9.070 -55 N HA 5.580 -55 N HB2 2.230 -55 N HB3 2.150 -55 N HD21 7.510 -55 N HD22 5.760 -55 N CA 52.160 -55 N CB 43.850 -55 N N 122.610 -55 N ND2 114.450 -56 K H 8.320 -56 K HA 4.280 -56 K HB2 1.490 -56 K HG2 1.000 -56 K HD2 1.460 -56 K HE2 2.610 -56 K CA 55.810 -56 K CB 37.250 -56 K CG 24.650 -56 K CD 28.730 -56 K N 122.110 -57 Y H 8.450 -57 Y HA 5.040 -57 Y HB2 3.100 -57 Y HB3 2.580 -57 Y HD1 7.200 -57 Y HE1 6.880 -57 Y CA 57.080 -57 Y CB 39.910 -57 Y N 123.910 -58 F H 8.480 -58 F HA 4.570 -58 F HB2 2.730 -58 F HB3 2.640 -58 F HD1 6.830 -58 F HE1 6.980 -58 F CD1 131.340 -59 P HA 4.500 -59 P HB2 1.950 -59 P HG2 2.030 -59 P HD2 3.680 -59 P HD3 3.510 -59 P CG 27.150 -59 P CD 51.010 -60 P HA 4.410 -60 P HB2 2.210 -60 P HB3 1.950 -60 P HG2 1.990 -60 P HG3 1.840 -60 P HD2 3.540 -60 P CA 62.520 -60 P CB 31.990 -60 P CG 27.060 -60 P CD 49.470 -61 D H 8.390 -61 D HA 4.470 -61 D HB2 2.630 -61 D CA 54.760 -61 D CB 41.510 -61 D N 120.910 -62 S H 8.060 -62 S HA 4.280 -62 S HB2 3.930 -62 S HB3 3.780 -62 S CA 59.060 -62 S CB 63.900 -62 S N 115.890 -63 K H 8.490 -63 K HA 4.250 -63 K HB2 1.900 -63 K HB3 1.770 -63 K HG2 1.440 -63 K HD2 1.660 -63 K HE2 2.970 -63 K CA 56.890 -63 K CB 31.830 -63 K CG 25.030 -63 K CD 28.720 -63 K CE 41.720 -63 K N 120.930 -64 L H 7.780 -64 L HA 4.340 -64 L HB2 1.560 -64 L HG 1.540 -64 L HD1 0.890 -64 L HD2 0.840 -64 L CA 54.660 -64 L CB 42.010 -64 L CG 26.880 -64 L CD1 24.700 -64 L CD2 23.580 -64 L N 121.000 -65 L H 8.130 -65 L HA 4.170 -65 L HB2 1.600 -65 L HG 1.600 -65 L HD1 0.900 -65 L HD2 0.890 -65 L CA 56.390 -65 L CG 27.040 -65 L CD1 24.860 -65 L CD2 23.740 -65 L N 123.340 -66 G H 8.680 -66 G HA2 4.020 -66 G HA3 3.780 -66 G CA 45.660 -66 G N 110.600 -67 A H 7.670 -67 A HA 4.340 -67 A HB 1.420 -67 A CA 52.300 -67 A N 122.510 -68 G H 8.360 -68 G HA2 4.050 -68 G CA 44.920 -68 G N 107.060 -69 G H 8.220 -69 G HA2 4.410 -69 G HA3 4.240 -69 G CA 44.540 -69 G N 109.610 -70 T H 8.400 -70 T HA 5.100 -70 T HB 3.800 -70 T HG2 0.970 -70 T CA 61.020 -70 T CB 72.200 -70 T CG2 22.090 -70 T N 116.000 -71 E H 9.580 -71 E HA 5.070 -71 E HB2 1.990 -71 E HB3 1.880 -71 E HG2 2.520 -71 E HG3 2.320 -71 E CA 56.880 -71 E CB 33.700 -71 E CG 40.450 -71 E N 123.600 -72 H H 9.310 -72 H HA 5.710 -72 H HB2 3.000 -72 H HB3 2.650 -72 H HE1 7.380 -72 H CA 53.330 -72 H CB 31.830 -72 H CE1 137.420 -72 H N 120.940 -73 F H 9.610 -73 F HA 5.080 -73 F HB2 2.820 -73 F HB3 2.580 -73 F HD1 6.880 -73 F CA 56.850 -73 F CB 41.000 -73 F CD1 130.890 -73 F N 121.140 -74 H H 9.590 -74 H HA 5.330 -74 H HB2 3.210 -74 H HB3 2.990 -74 H HE1 7.820 -74 H CA 53.970 -74 H CB 30.510 -74 H CE1 138.800 -74 H N 124.190 -75 V H 9.790 -75 V HA 5.130 -75 V HB 2.000 -75 V HG1 0.910 -75 V HG2 0.610 -75 V CA 61.460 -75 V CB 33.950 -75 V CG1 21.230 -75 V CG2 21.240 -75 V N 129.860 -76 T H 8.710 -76 T HA 4.860 -76 T HB 4.030 -76 T HG2 0.890 -76 T CA 61.850 -76 T CB 69.310 -76 T CG2 20.470 -76 T N 123.470 -77 V H 8.670 -77 V HA 3.820 -77 V HB 2.040 -77 V HG1 0.910 -77 V HG2 0.840 -77 V CA 64.000 -77 V CB 31.250 -77 V CG1 22.940 -77 V CG2 23.080 -77 V N 126.770 -78 K H 8.560 -78 K HA 4.460 -78 K HB2 1.820 -78 K HB3 1.350 -78 K HG2 1.350 -78 K HD2 1.560 -78 K HE2 2.890 -78 K CA 55.500 -78 K CB 33.220 -78 K CG 23.800 -78 K CD 28.020 -78 K CE 41.490 -78 K N 124.950 -79 A H 7.310 -79 A HA 4.700 -79 A HB 1.570 -79 A CA 50.840 -79 A CB 23.490 -79 A N 120.840 -80 A H 8.660 -80 A HA 3.990 -80 A HB 1.410 -80 A CA 52.480 -80 A N 123.730 -81 G H 8.450 -81 G HA2 4.250 -81 G HA3 3.670 -81 G CA 43.850 -81 G N 108.260 -82 T H 8.130 -82 T HA 4.910 -82 T HB 3.860 -82 T HG2 0.940 -82 T CA 62.080 -82 T CB 68.810 -82 T CG2 21.580 -82 T N 115.250 -83 H H 9.020 -83 H HA 4.920 -83 H HB2 2.900 -83 H HB3 2.790 -83 H HE1 7.820 -83 H CA 54.190 -83 H CB 32.840 -83 H CE1 138.850 -83 H N 127.680 -84 A H 9.070 -84 A HA 4.500 -84 A HB 1.350 -84 A CA 51.670 -84 A CB 19.880 -84 A N 127.260 -85 V H 8.590 -85 V HA 4.000 -85 V HB 2.050 -85 V HG1 0.590 -85 V HG2 0.270 -85 V CA 62.130 -85 V CB 31.060 -85 V CG1 20.170 -85 V CG2 20.170 -85 V N 125.890 -86 N H 8.780 -86 N HA 5.390 -86 N HB2 2.700 -86 N HD21 7.560 -86 N HD22 6.630 -86 N CA 52.200 -86 N CB 40.790 -86 N N 124.200 -86 N ND2 114.130 -87 L H 9.330 -87 L HA 4.890 -87 L HB2 1.490 -87 L HB3 1.250 -87 L HG 0.660 -87 L HD1 -0.460 -87 L HD2 -0.810 -87 L CA 53.260 -87 L CB 47.970 -87 L CG 26.280 -87 L CD1 24.860 -87 L CD2 22.090 -87 L N 124.610 -88 T H 9.390 -88 T HA 5.160 -88 T HB 3.840 -88 T HG2 1.080 -88 T CA 62.120 -88 T CB 71.560 -88 T CG2 22.440 -88 T N 118.240 -89 Y H 8.530 -89 Y HA 4.420 -89 Y HB2 2.260 -89 Y HB3 0.040 -89 Y HD1 5.580 -89 Y HE1 6.470 -89 Y CA 55.950 -89 Y CB 36.570 -89 Y CD1 132.630 -89 Y CE1 117.580 -89 Y N 132.390 -90 M H 8.970 -90 M HA 4.650 -90 M HB2 1.730 -90 M HB3 1.440 -90 M HG2 2.500 -90 M HG3 1.770 -90 M HE 1.840 -90 M CA 55.010 -90 M CB 35.240 -90 M CG 30.980 -90 M CE 18.600 -90 M N 122.100 -91 R H 7.630 -91 R HA 4.330 -91 R HB2 0.760 -91 R HB3 0.040 -91 R HG2 0.350 -91 R HG3 -0.130 -91 R HD2 2.600 -91 R HE 6.430 -91 R CA 52.170 -91 R CB 28.600 -91 R CG 25.460 -91 R NE 85.080 -92 P HA 3.570 -92 P HB2 1.680 -92 P HB3 1.360 -92 P HG2 1.820 -92 P HG3 1.610 -92 P HD2 3.540 -92 P CA 64.950 -92 P CB 31.020 -92 P CG 27.220 -92 P CD 50.200 -93 W H 6.890 -93 W HA 4.540 -93 W HB2 3.320 -93 W HB3 3.230 -93 W HD1 7.110 -93 W HE1 10.260 -93 W HE3 7.560 -93 W HZ2 7.390 -93 W HZ3 7.170 -93 W HH2 7.190 -93 W CA 58.350 -93 W CB 27.730 -93 W CD1 127.930 -93 W CE3 119.960 -93 W CZ2 114.760 -93 W CZ3 122.790 -93 W CH2 125.200 -93 W N 112.780 -93 W NE1 130.790 -94 T H 6.750 -94 T HA 4.290 -94 T HB 3.980 -94 T HG2 0.840 -94 T CA 62.360 -94 T CG2 21.120 -94 T N 111.430 -95 G H 7.590 -95 G HA2 4.210 -95 G HA3 3.780 -95 G CA 44.900 -96 P HA 4.310 -96 P HB2 2.140 -96 P HB3 1.910 -96 P HG2 1.970 -96 P HD2 3.550 -96 P CA 63.280 -96 P CB 32.610 -96 P CG 27.410 -96 P CD 49.830 -97 S H 8.810 -97 S HA 4.760 -97 S HB2 3.990 -97 S HB3 3.810 -97 S CA 56.790 -97 S CB 65.340 -98 H HA 4.390 -98 H HB2 3.210 -98 H HB3 3.150 -98 H HE1 8.020 -98 H CA 58.670 -98 H CB 28.950 -98 H CE1 138.000 -99 D H 8.140 -99 D HA 4.590 -99 D HB2 2.640 -99 D HB3 2.520 -99 D CA 53.170 -99 D CB 40.230 -99 D N 115.400 -100 S H 7.540 -100 S HA 4.490 -100 S HB2 3.980 -100 S HB3 3.710 -100 S CA 60.440 -100 S CB 64.520 -100 S N 117.050 -101 E H 8.700 -101 E HA 4.300 -101 E HB2 1.950 -101 E HG2 2.320 -101 E CA 57.000 -101 E CB 30.830 -101 E CG 36.570 -101 E N 124.900 -102 R H 8.500 -102 R HA 5.340 -102 R HB2 1.980 -102 R HB3 1.670 -102 R HG2 1.700 -102 R HD2 3.150 -102 R HE 7.160 -102 R CA 55.040 -102 R CB 34.200 -102 R CG 28.500 -102 R CD 43.380 -102 R N 122.680 -102 R NE 86.030 -103 F H 9.210 -103 F HA 4.680 -103 F HB2 2.590 -103 F HB3 2.250 -103 F HD1 6.690 -103 F HE1 6.920 -103 F CA 57.670 -103 F CB 43.530 -103 F N 123.440 -104 T H 7.560 -104 T HA 5.320 -104 T HB 3.280 -104 T HG2 0.430 -104 T CA 60.550 -104 T CB 73.220 -104 T CG2 20.840 -104 T N 124.300 -105 V H 7.820 -105 V HA 4.310 -105 V HB 1.780 -105 V HG1 0.790 -105 V HG2 0.700 -105 V CA 59.870 -105 V CB 34.980 -105 V CG1 20.590 -105 V CG2 20.460 -105 V N 120.540 -106 Y H 8.650 -106 Y HA 5.080 -106 Y HB2 3.140 -106 Y HB3 2.380 -106 Y HD1 6.690 -106 Y HE1 6.570 -106 Y CA 56.250 -106 Y CB 39.180 -106 Y CD1 133.050 -106 Y CE1 117.750 -106 Y N 123.210 -107 L H 9.180 -107 L HA 4.950 -107 L HB2 1.920 -107 L HB3 1.020 -107 L CA 52.380 -107 L CB 42.050 -107 L N 122.660 -108 K H 9.150 -108 K HA 4.780 -108 K HB2 1.770 -108 K HB3 1.270 -108 K HG2 1.250 -108 K HD2 1.480 -108 K CA 55.480 -108 K CB 33.380 -108 K CG 24.820 -108 K CD 29.260 -108 K N 127.350 -109 A H 9.070 -109 A HA 5.510 -109 A HB 1.310 -109 A CA 50.150 -109 A CB 23.000 -109 A N 130.480 -110 N H 8.130 -110 N HA 4.540 -110 N HB2 2.700 -110 N HB3 2.620 -110 N HD21 7.520 -110 N HD22 6.670 -110 N ND2 112.570 - -S2 -1 0.422950298249 S -2 0.48606882236 S -3 0.592480141213 H -4 0.756408545294 K -5 0.845108730753 V -6 0.890356633632 T -7 0.883054861222 K -8 0.871843113484 A -9 0.867697724246 H -10 0.860404938599 N -11 0.835855074961 G -12 0.810607987269 A -13 0.817417058708 T -14 0.848115891316 L -15 0.886164286927 T -16 0.909305301131 V -17 0.911491774602 A -18 0.88748440918 V -19 0.821560756025 G -20 0.787044291239 E -21 0.787900517482 L -22 0.827324400086 V -23 0.854551326453 E -24 0.858867101108 I -25 0.853476390693 Q -26 0.832060673485 L -27 0.815672554241 P -28 0.804648557061 S -29 0.818390739803 N -30 0.808267954913 P -31 0.791878390662 T -32 0.752959288988 T -33 0.755879966397 G -34 0.774726046793 F -35 0.813412556489 A -36 0.830571437834 W -37 0.8437199771 Y -38 0.838709315619 F -39 0.830051307979 E -40 0.82319504294 G -41 0.839305686213 G -42 0.851660939818 T -43 0.857454664956 K -44 0.835842332847 E -45 0.83003391296 S -46 0.804718028087 P -47 0.812787991732 N -48 0.804041609015 E -49 0.817513731075 S -50 0.816279226371 M -51 0.846362949975 F -52 0.870331329059 T -53 0.897404805632 V -54 0.878623137727 E -55 0.862262429427 N -56 0.805088928531 K -57 0.764878503859 Y -58 0.691705798034 F -59 0.685779537831 P -60 0.671940499346 P -61 0.681112147112 D -62 0.575894662848 S -63 0.526475979235 K -64 0.502826584362 L -65 0.536935057668 L -66 0.545426954313 G -67 0.577051188148 A -68 0.647188664117 G -69 0.752310531321 G -70 0.833637019055 T -71 0.877922487589 E -72 0.894766417543 H -73 0.892420882234 F -74 0.891431128903 H -75 0.887260791862 V -76 0.842821528287 T -77 0.821658349041 V -78 0.796168305062 K -79 0.815550950546 A -80 0.798585413636 A -81 0.804901666508 G -82 0.790816177047 T -83 0.786091965629 H -84 0.770060603512 A -85 0.7907378956 V -86 0.833216773127 N -87 0.880713791018 L -88 0.882197613342 T -89 0.860580074348 Y -90 0.842106059568 M -91 0.844691976988 R -92 0.849647462041 P -93 0.832781800706 W -94 0.77605889345 T -95 0.75632492684 G -96 0.767407530296 P -97 0.817607123903 S -98 0.829871815318 H -99 0.777573742998 D -100 0.766437693858 S -101 0.763314455738 E -102 0.831670361464 R -103 0.852312521665 F -104 0.886780104986 T -105 0.885718974057 V -106 0.890542929841 Y -107 0.876684055915 L -108 0.871691578676 K -109 0.858910157119 A -110 0.859666835195 N - -pH -5.60 diff --git a/train_model/shifts/R135_bmr7264.tab b/train_model/shifts/R135_bmr7264.tab deleted file mode 100644 index 639b4d2..0000000 --- a/train_model/shifts/R135_bmr7264.tab +++ /dev/null @@ -1,1507 +0,0 @@ -DATA SEQUENCE TTLKEAADGAGRDFGFALDPNRLSEAQYKAIADSEFNLVVAEAMKWDATEPSQNSFSFGAGDRVASYAADTGKELYGHTLVWHPDWAKNLNGSAFESAMVNHVTKVADHFEGKVASWDVVNEAFAGGGRRQDSAFQQKLGNGYIETAFRAARAADPTAKLCINDYNVEGINAKSNSLYDLVKDFKARGVPLDCVGFQSHLIVGQVPGDFRQNLQRFADLGVDVRITELIRMRTATKLATQAADKVVQACMQVTRCQGVTVWGITDKYSWVPDVFPGEGAALVWDASYAKKPAYAAVMEAFGAS - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -2 T C 174.280 -2 T CA 62.950 -2 T CB 70.150 -3 T H 7.290 -3 T C 175.470 -3 T CA 59.080 -3 T CB 74.480 -3 T N 109.940 -4 L H 9.680 -4 L C 178.700 -4 L CA 57.360 -4 L CB 39.660 -4 L N 121.720 -5 K H 6.490 -5 K C 177.060 -5 K CA 59.600 -5 K CB 32.440 -5 K N 118.430 -6 E H 7.600 -6 E C 180.310 -6 E CA 58.760 -6 E CB 30.310 -6 E CD 184.060 -6 E N 118.050 -7 A H 7.580 -7 A C 179.170 -7 A CA 54.330 -7 A CB 18.640 -7 A N 122.400 -8 A H 8.250 -8 A C 179.880 -8 A CA 55.470 -8 A CB 18.070 -8 A N 123.320 -9 D H 8.910 -9 D C 181.490 -9 D CA 57.230 -9 D CG 179.000 -9 D N 118.770 -10 G H 7.960 -10 G C 174.680 -10 G CA 46.730 -10 G N 107.750 -11 A H 7.400 -11 A C 177.760 -11 A CA 51.810 -11 A N 122.070 -12 G H 7.920 -12 G C 174.910 -12 G CA 46.570 -12 G N 109.290 -13 R H 7.930 -13 R C 175.000 -13 R CA 52.730 -13 R CB 34.880 -13 R N 116.610 -14 D H 8.820 -14 D C 176.080 -14 D CA 53.640 -14 D CB 42.830 -14 D CG 177.670 -14 D N 119.370 -15 F H 10.050 -15 F C 175.120 -15 F CA 56.950 -15 F N 124.320 -16 G H 9.210 -16 G C 171.580 -16 G CA 45.290 -16 G N 114.030 -17 F H 7.190 -17 F C 172.390 -17 F CA 53.920 -17 F CB 42.270 -17 F N 112.880 -18 A H 5.770 -18 A C 174.740 -18 A CA 49.320 -18 A CB 15.930 -18 A N 118.950 -19 L H 8.590 -19 L C 176.350 -19 L CA 54.160 -19 L CB 44.020 -19 L N 124.290 -20 D H 7.070 -20 D C 175.640 -20 D CA 50.270 -20 D CB 42.070 -21 P C 177.560 -21 P CA 64.120 -21 P CB 31.410 -22 N H 8.090 -22 N C 177.120 -22 N CA 55.430 -22 N CB 37.770 -22 N CG 176.810 -22 N N 117.360 -23 R H 7.540 -23 R C 176.360 -23 R CA 54.360 -23 R CB 25.860 -23 R N 114.230 -24 L H 6.850 -24 L C 176.270 -24 L CA 56.790 -24 L CB 40.850 -24 L N 115.530 -25 S H 6.980 -25 S C 173.950 -25 S CA 58.930 -25 S CB 63.300 -25 S N 109.860 -26 E H 7.750 -26 E C 176.100 -26 E CA 55.570 -26 E CB 28.820 -26 E CD 184.690 -26 E N 125.220 -27 A H 8.740 -27 A C 180.680 -27 A CA 56.120 -27 A CB 18.370 -27 A N 130.500 -28 Q H 8.890 -28 Q C 177.460 -28 Q CA 58.900 -28 Q CB 28.630 -28 Q CD 180.820 -28 Q N 114.630 -29 Y H 6.460 -29 Y C 176.750 -29 Y CA 61.210 -29 Y CB 37.610 -29 Y N 118.500 -30 K H 8.010 -30 K C 176.880 -30 K CA 59.340 -30 K CB 32.400 -30 K N 117.910 -31 A H 7.920 -31 A C 181.430 -31 A CA 55.020 -31 A CB 18.010 -31 A N 117.370 -32 I H 6.830 -32 I C 176.500 -32 I CA 64.770 -32 I CB 38.310 -32 I N 119.650 -33 A H 7.950 -33 A C 179.530 -33 A CA 54.850 -33 A CB 18.820 -33 A N 122.910 -34 D H 8.690 -34 D C 178.940 -34 D CA 57.350 -34 D CB 40.780 -34 D CG 179.160 -34 D N 111.590 -35 S H 7.450 -35 S C 176.570 -35 S CA 60.430 -35 S CB 66.350 -35 S N 110.940 -36 E H 8.250 -36 E C 173.170 -36 E CA 58.330 -36 E CB 29.050 -36 E CD 182.820 -36 E N 116.450 -37 F H 6.410 -37 F C 176.600 -37 F CA 56.480 -37 F CB 44.540 -37 F N 109.060 -38 N H 9.410 -38 N C 174.600 -38 N CA 52.330 -38 N CB 40.340 -38 N CG 177.050 -38 N N 117.880 -39 L H 7.590 -39 L C 173.180 -39 L CA 54.820 -39 L CB 43.390 -39 L N 121.610 -40 V H 8.950 -40 V C 170.560 -40 V CA 59.300 -40 V CB 35.800 -40 V N 123.270 -41 V H 7.740 -41 V C 173.480 -41 V CA 58.130 -41 V CB 36.190 -41 V N 124.640 -42 A H 8.940 -42 A C 176.310 -42 A CA 51.280 -42 A CB 19.900 -42 A N 127.640 -43 E H 7.710 -45 A C 176.340 -45 A CA 55.160 -45 A CB 19.820 -46 M H 9.010 -46 M C 174.870 -46 M CA 55.760 -46 M CB 32.740 -46 M N 112.620 -47 K H 7.040 -47 K C 179.500 -47 K CA 57.320 -47 K CB 35.370 -47 K N 117.610 -48 W H 10.220 -48 W HE1 8.380 -48 W C 178.620 -48 W CA 60.290 -48 W CB 28.510 -48 W N 126.490 -48 W NE1 125.400 -49 D H 8.720 -49 D C 177.000 -49 D CA 57.280 -49 D CB 38.000 -49 D CG 179.430 -49 D N 118.400 -50 A H 7.300 -50 A C 178.720 -50 A CA 53.250 -50 A CB 20.600 -50 A N 121.590 -51 T H 7.830 -51 T C 175.840 -51 T CA 62.110 -51 T CB 72.990 -51 T N 103.740 -52 E H 8.890 -52 E C 172.990 -52 E CA 53.110 -52 E CB 31.510 -53 P C 177.430 -53 P CA 64.890 -53 P CB 32.140 -54 S H 7.300 -54 S C 171.860 -54 S CA 56.560 -54 S CB 65.100 -54 S N 111.660 -55 Q H 7.310 -55 Q C 177.190 -55 Q CA 58.060 -55 Q CB 26.300 -55 Q CD 179.410 -55 Q N 122.840 -56 N H 10.610 -56 N C 173.930 -56 N CA 54.120 -56 N CB 38.790 -56 N CG 178.780 -56 N N 126.440 -57 S H 7.360 -57 S C 172.650 -57 S CA 56.330 -57 S CB 63.470 -57 S N 116.470 -58 F H 8.100 -58 F C 176.920 -58 F CA 57.140 -58 F CB 40.890 -58 F N 121.890 -59 S H 8.560 -59 S C 174.660 -59 S CA 55.350 -59 S CB 64.440 -59 S N 118.630 -60 F H 8.710 -60 F C 175.680 -60 F CA 57.310 -60 F N 121.490 -61 G H 8.610 -61 G C 176.550 -61 G CA 48.490 -61 G N 109.190 -62 A H 8.730 -62 A C 180.360 -62 A CA 55.680 -62 A N 124.420 -63 G H 9.100 -63 G C 175.890 -63 G CA 47.710 -63 G N 108.430 -64 D H 9.920 -64 D C 179.640 -64 D CA 57.680 -64 D CB 39.430 -64 D CG 179.920 -64 D N 123.850 -65 R H 7.890 -65 R C 180.130 -65 R CA 59.510 -65 R CB 29.830 -65 R N 121.290 -66 V H 7.510 -66 V C 176.830 -66 V CA 66.660 -66 V CB 30.510 -66 V N 120.280 -67 A H 8.440 -67 A C 180.540 -67 A CA 55.390 -67 A CB 17.900 -67 A N 121.110 -68 S H 8.960 -68 S C 175.450 -68 S CA 61.970 -68 S CB 63.090 -68 S N 116.320 -69 Y H 7.630 -69 Y C 178.460 -69 Y CA 62.200 -69 Y CB 37.840 -69 Y N 122.470 -70 A H 7.940 -70 A C 178.540 -70 A CA 55.520 -70 A CB 17.580 -70 A N 121.880 -71 A H 7.870 -71 A C 181.350 -71 A CA 54.790 -71 A CB 18.180 -71 A N 118.710 -72 D H 8.630 -72 D C 178.410 -72 D CA 56.920 -72 D CB 40.980 -72 D CG 179.420 -72 D N 118.310 -73 T H 7.290 -73 T C 175.690 -73 T CA 61.190 -73 T N 104.550 -74 G H 7.580 -74 G C 175.220 -74 G CA 47.160 -74 G N 112.980 -75 K H 8.410 -75 K C 176.080 -75 K CA 55.330 -75 K CB 36.320 -75 K N 119.760 -76 E H 7.730 -76 E C 174.390 -76 E CA 56.350 -76 E CB 31.090 -76 E CD 183.630 -76 E N 120.940 -77 L H 8.730 -77 L C 174.100 -77 L CA 53.360 -77 L CB 43.390 -77 L N 124.080 -78 Y H 8.910 -78 Y C 175.180 -78 Y CA 56.480 -78 Y N 131.000 -79 G H 8.630 -79 G C 170.300 -79 G CA 45.350 -79 G N 116.750 -80 H H 8.070 -80 H HD2 7.070 -80 H HE1 7.420 -80 H C 172.960 -80 H CA 51.720 -80 H CB 32.440 -80 H CD2 120.500 -80 H CE1 138.200 -80 H N 128.620 -80 H ND1 202.500 -80 H NE2 182.400 -81 T H 6.450 -81 T C 172.050 -81 T CA 60.750 -81 T CB 71.170 -81 T N 119.210 -82 L H 7.780 -82 L C 173.920 -82 L CA 58.910 -82 L CB 41.000 -82 L N 127.960 -83 V H 7.580 -83 V C 172.910 -83 V CA 63.890 -83 V N 115.320 -84 W H 6.640 -84 W HE1 10.870 -84 W NE1 135.430 -85 H HD2 6.910 -85 H HE1 8.520 -85 H HE2 11.830 -85 H CD2 118.700 -85 H CE1 139.500 -85 H ND1 247.600 -85 H NE2 167.700 -89 P C 176.440 -89 P CA 62.400 -89 P CB 33.140 -90 D H 8.580 -90 D C 178.420 -90 D CA 57.820 -90 D CB 40.100 -90 D CG 179.790 -90 D N 122.080 -91 W H 8.210 -91 W HE1 9.540 -91 W C 178.080 -91 W CA 58.910 -91 W CB 27.560 -91 W N 114.960 -91 W NE1 128.300 -92 A H 5.870 -92 A C 178.170 -92 A CA 54.110 -92 A CB 16.070 -92 A N 123.890 -93 K H 6.710 -93 K C 176.910 -93 K CA 59.020 -93 K CB 31.930 -93 K N 114.440 -94 N H 7.080 -94 N C 175.380 -94 N CA 53.260 -94 N CB 39.350 -94 N CG 177.040 -94 N N 112.880 -95 L H 7.000 -95 L C 175.610 -95 L CA 54.240 -95 L CB 43.840 -95 L N 119.570 -96 N H 8.570 -96 N C 175.850 -96 N CA 52.110 -96 N CG 177.070 -96 N N 117.160 -97 G H 8.860 -97 G C 175.170 -97 G CA 47.160 -98 S C 176.930 -98 S CA 61.340 -98 S CB 62.890 -99 A H 8.290 -99 A C 180.860 -99 A CA 55.060 -99 A CB 18.510 -99 A N 125.000 -100 F H 7.510 -100 F C 176.950 -100 F CA 60.740 -100 F CB 37.850 -100 F N 120.940 -101 E H 8.430 -101 E C 178.510 -101 E CA 60.800 -101 E CB 30.060 -101 E CD 183.110 -101 E N 120.680 -102 S H 8.750 -102 S C 177.300 -102 S CA 61.750 -102 S CB 63.000 -102 S N 113.080 -103 A H 7.880 -103 A C 180.760 -103 A CA 55.080 -103 A CB 18.370 -103 A N 124.020 -104 M H 8.290 -104 M C 177.660 -104 M CA 59.770 -104 M CB 32.300 -104 M N 120.010 -105 V H 8.730 -105 V C 179.320 -105 V CA 67.900 -105 V CB 31.620 -105 V N 119.940 -106 N H 8.950 -106 N C 175.720 -106 N CA 57.300 -106 N CB 39.500 -106 N CG 176.390 -106 N N 120.760 -107 H H 8.340 -107 H HD1 16.740 -107 H HD2 6.280 -107 H HE1 8.270 -107 H HE2 13.520 -107 H C 175.830 -107 H CA 61.270 -107 H CB 28.790 -107 H CD2 118.900 -107 H CE1 136.100 -107 H N 117.750 -107 H ND1 184.800 -107 H NE2 170.700 -108 V H 8.130 -108 V C 176.180 -108 V CA 66.520 -108 V CB 31.800 -108 V N 115.490 -109 T H 8.090 -109 T C 175.450 -109 T CA 66.550 -109 T CB 69.280 -109 T N 111.790 -110 K H 8.220 -110 K C 180.870 -110 K CA 58.510 -110 K N 117.820 -111 V H 7.730 -111 V C 177.250 -111 V CA 67.110 -111 V N 119.140 -112 A H 7.750 -112 A C 181.000 -112 A CA 55.280 -112 A CB 16.640 -112 A N 119.740 -113 D H 8.590 -113 D C 178.370 -113 D CA 57.550 -113 D CB 42.870 -113 D CG 179.480 -113 D N 116.100 -114 H H 7.420 -114 H HD2 3.790 -114 H HE1 8.280 -114 H C 176.410 -114 H CA 59.590 -114 H CB 28.250 -114 H CE1 136.000 -114 H N 115.510 -114 H ND1 181.700 -114 H NE2 177.400 -115 F H 7.140 -115 F C 173.300 -115 F CA 58.570 -115 F CB 40.160 -115 F N 111.580 -116 E H 7.210 -116 E C 177.580 -116 E CA 58.750 -116 E CD 182.690 -116 E N 125.300 -117 G H 9.690 -117 G C 174.350 -117 G CA 45.400 -117 G N 117.740 -118 K H 8.230 -118 K C 176.460 -118 K CA 57.120 -118 K CB 33.370 -118 K N 118.480 -119 V H 7.340 -119 V C 174.790 -119 V CA 61.810 -119 V CB 32.280 -119 V N 117.030 -120 A H 8.290 -120 A C 178.770 -120 A CA 53.490 -120 A CB 20.080 -120 A N 127.990 -121 S H 6.570 -121 S C 171.150 -121 S CA 56.220 -121 S CB 67.250 -121 S N 110.400 -122 W H 8.920 -122 W HE1 12.140 -122 W C 175.940 -122 W CA 55.860 -122 W CB 35.230 -122 W N 120.820 -122 W NE1 134.730 -123 D H 8.770 -123 D C 176.440 -123 D CA 53.820 -123 D CB 40.660 -123 D CG 183.060 -123 D N 119.320 -124 V H 9.490 -124 V C 174.450 -124 V CA 65.710 -124 V CB 30.760 -124 V N 131.650 -125 V H 6.460 -125 V C 172.270 -125 V CA 60.650 -125 V CB 35.550 -125 V N 111.660 -126 N H 8.290 -126 N C 174.050 -126 N CA 50.570 -126 N CB 42.700 -126 N N 126.090 -127 E H 8.800 -127 E C 174.490 -127 E CA 57.180 -127 E CB 26.870 -127 E CD 176.940 -127 E N 120.120 -128 A H 8.900 -128 A C 179.570 -128 A CA 53.170 -128 A CB 20.090 -128 A N 117.240 -129 F H 7.960 -129 F C 173.760 -129 F CA 59.380 -129 F CB 40.650 -129 F N 116.590 -130 A H 8.620 -132 G C 174.830 -132 G CA 45.010 -133 G H 7.930 -133 G C 173.620 -133 G CA 43.860 -133 G N 108.020 -134 G H 8.280 -134 G C 173.760 -134 G CA 44.260 -134 G N 105.870 -135 R H 8.670 -135 R C 177.230 -135 R CA 53.800 -135 R CB 30.670 -135 R N 115.610 -136 R H 8.080 -136 R C 175.690 -136 R CA 57.420 -136 R CB 29.650 -136 R N 122.020 -137 Q H 8.620 -137 Q C 177.210 -137 Q CA 56.400 -137 Q CB 28.890 -137 Q CD 180.630 -137 Q N 123.300 -138 D H 8.180 -138 D C 174.800 -138 D CA 52.580 -138 D CB 38.590 -138 D CG 180.940 -138 D N 117.790 -139 S H 6.490 -139 S C 175.370 -139 S CA 54.450 -139 S CB 63.940 -139 S N 111.020 -140 A H 8.950 -140 A C 178.340 -140 A CA 54.830 -140 A CB 18.060 -140 A N 131.440 -141 F H 6.960 -141 F C 176.220 -141 F CA 61.460 -141 F CB 37.010 -141 F N 112.620 -142 Q H 6.810 -142 Q C 179.180 -142 Q CA 57.570 -142 Q CB 29.630 -142 Q CD 180.400 -142 Q N 118.960 -143 Q H 8.330 -143 Q C 178.640 -143 Q CA 58.690 -143 Q CB 28.670 -143 Q CD 180.380 -143 Q N 115.690 -144 K H 7.800 -144 K C 178.550 -144 K CA 58.720 -144 K CB 34.410 -144 K N 113.980 -145 L H 7.830 -145 L C 178.170 -145 L CA 54.130 -145 L N 114.080 -146 G H 7.580 -146 G C 173.680 -146 G CA 44.820 -146 G N 109.000 -147 N H 8.720 -147 N C 180.640 -147 N CA 55.020 -148 G C 174.900 -148 G CA 46.850 -149 Y H 7.130 -149 Y C 175.480 -149 Y CA 60.330 -149 Y CB 38.950 -149 Y N 116.670 -150 I H 5.870 -150 I C 177.370 -150 I CA 65.800 -150 I CB 36.560 -150 I N 119.380 -151 E H 8.720 -151 E C 177.840 -151 E CA 60.130 -151 E CB 28.230 -151 E CD 182.750 -151 E N 121.960 -152 T H 7.800 -152 T C 176.790 -152 T CA 66.300 -152 T CB 68.080 -152 T N 115.560 -153 A H 8.380 -153 A C 178.800 -153 A CA 56.270 -153 A CB 17.880 -153 A N 123.540 -154 F H 8.340 -154 F C 178.430 -154 F CA 64.300 -154 F CB 38.780 -154 F N 116.230 -155 R H 8.480 -155 R C 179.680 -155 R CA 60.720 -155 R CB 29.020 -155 R N 116.140 -156 A H 8.070 -156 A C 179.820 -156 A CA 54.410 -156 A CB 17.720 -156 A N 121.430 -157 A H 8.180 -157 A C 177.630 -157 A CA 55.380 -157 A CB 18.250 -157 A N 122.440 -158 R H 7.810 -158 R C 177.270 -158 R CA 56.220 -158 R CB 27.740 -158 R N 116.220 -159 A H 7.320 -159 A C 178.450 -159 A CA 53.880 -159 A CB 17.860 -159 A N 118.340 -160 A H 7.110 -160 A C 176.890 -160 A CA 53.050 -160 A CB 21.350 -160 A N 118.400 -161 D H 7.760 -161 D C 173.800 -161 D CA 50.870 -161 D CB 41.420 -162 P C 177.490 -162 P CA 63.980 -162 P CB 32.890 -163 T H 8.240 -163 T C 175.370 -163 T CA 62.550 -163 T CB 70.350 -163 T N 109.670 -164 A H 7.580 -164 A C 178.070 -164 A CA 52.380 -164 A CB 18.560 -164 A N 126.020 -165 K H 8.460 -165 K C 176.540 -165 K CA 55.240 -165 K CB 31.350 -165 K N 121.630 -166 L H 10.410 -166 L C 175.890 -166 L CA 54.430 -166 L CB 40.850 -166 L N 124.340 -167 C H 10.020 -167 C C 175.610 -167 C CA 52.310 -167 C CB 39.730 -167 C N 122.360 -168 I H 8.040 -168 I C 171.590 -168 I CA 58.850 -168 I CB 42.120 -168 I N 121.080 -169 N H 8.070 -169 N C 175.560 -169 N CA 52.040 -169 N CB 43.460 -169 N N 125.700 -170 D H 8.320 -170 D C 171.810 -170 D CA 54.040 -170 D CB 46.570 -170 D CG 181.020 -170 D N 125.940 -171 Y H 10.120 -171 Y C 176.630 -171 Y CA 55.030 -171 Y CB 40.560 -171 Y N 116.320 -172 N H 9.280 -172 N C 173.970 -172 N CA 54.390 -172 N CB 36.520 -172 N CG 178.620 -172 N N 120.940 -173 V H 6.610 -173 V C 172.960 -173 V CA 59.270 -173 V CB 31.310 -173 V N 103.060 -174 E H 7.990 -174 E C 176.970 -174 E CA 62.040 -174 E CD 184.180 -174 E N 119.910 -175 G H 7.420 -175 G C 173.200 -175 G CA 42.810 -175 G N 102.330 -176 I H 8.130 -176 I C 174.610 -176 I CA 63.390 -176 I CB 35.080 -176 I N 119.020 -177 N H 7.880 -177 N C 173.780 -177 N CA 51.880 -177 N CB 38.890 -178 A C 179.700 -178 A CA 55.640 -178 A CB 18.460 -179 K H 8.190 -179 K C 178.560 -179 K CA 60.840 -179 K CB 33.580 -179 K N 121.080 -180 S H 9.490 -180 S C 177.540 -180 S CA 61.070 -180 S CB 63.350 -180 S N 115.360 -181 N H 9.000 -181 N C 177.960 -181 N CA 55.830 -181 N CB 36.560 -181 N CG 176.140 -181 N N 122.830 -182 S H 7.830 -182 S C 176.000 -182 S CA 62.970 -182 S CB 63.700 -182 S N 118.970 -183 L H 7.370 -183 L C 176.740 -183 L CA 57.840 -183 L CB 41.490 -183 L N 125.520 -184 Y H 8.920 -184 Y C 176.170 -184 Y CA 62.090 -184 Y CB 37.760 -184 Y N 121.420 -185 D H 7.960 -185 D C 179.350 -185 D CA 57.300 -185 D CB 40.420 -185 D CG 177.550 -185 D N 117.870 -186 L H 7.310 -186 L C 177.620 -186 L CA 58.570 -186 L CB 41.030 -186 L N 121.860 -187 V H 8.180 -187 V C 177.290 -187 V CA 66.970 -187 V CB 30.540 -187 V N 120.360 -188 K H 8.450 -188 K C 179.020 -188 K CA 60.210 -188 K CB 32.290 -188 K N 118.810 -189 D H 7.630 -189 D C 177.060 -189 D CA 57.300 -189 D CB 42.570 -189 D CG 180.530 -189 D N 119.460 -190 F H 9.190 -190 F C 179.550 -190 F CA 59.840 -190 F CB 37.180 -190 F N 120.120 -191 K H 8.640 -191 K C 180.260 -191 K CA 56.370 -191 K CB 28.800 -191 K N 115.700 -192 A H 8.070 -192 A C 180.320 -192 A CA 55.030 -192 A CB 18.240 -192 A N 122.890 -193 R H 7.790 -193 R C 176.840 -193 R CA 56.770 -193 R N 113.330 -194 G H 7.630 -194 G C 175.400 -194 G CA 46.270 -194 G N 108.580 -195 V H 8.320 -195 V C 175.230 -195 V CA 60.620 -195 V CB 32.150 -196 P C 172.380 -196 P CA 63.920 -196 P CB 31.100 -197 L H 7.260 -197 L C 175.530 -197 L CA 57.290 -197 L CB 42.360 -197 L N 120.900 -198 D H 9.810 -198 D C 176.040 -198 D CA 55.030 -198 D CB 45.310 -198 D CG 179.040 -198 D N 122.810 -199 C H 8.120 -199 C C 172.820 -199 C CA 53.700 -199 C CB 49.350 -199 C N 115.820 -200 V H 8.510 -200 V C 173.510 -200 V CA 60.910 -200 V N 119.860 -201 G H 9.560 -201 G C 170.810 -201 G CA 44.730 -201 G N 114.970 -202 F H 8.460 -202 F C 178.100 -202 F CA 55.370 -202 F CB 39.040 -202 F N 121.500 -203 Q H 9.000 -203 Q C 175.870 -203 Q CA 59.110 -203 Q CB 29.140 -203 Q CD 178.290 -203 Q N 124.360 -204 S H 8.460 -204 S C 174.440 -204 S CA 58.750 -204 S CB 61.690 -204 S N 101.050 -205 H H 8.130 -205 H HD2 7.590 -205 H HE1 7.700 -205 H C 175.390 -205 H CA 55.050 -205 H CB 27.310 -205 H CD2 120.300 -205 H CE1 138.500 -205 H N 117.690 -205 H ND1 182.800 -205 H NE2 171.200 -206 L H 8.580 -206 L C 175.290 -206 L CA 53.110 -206 L CB 44.420 -206 L N 124.530 -207 I H 8.380 -207 I C 174.820 -207 I CA 60.460 -207 I CB 40.730 -207 I N 122.960 -208 V H 8.240 -208 V C 177.390 -208 V CA 62.740 -208 V N 124.550 -209 G H 11.870 -209 G C 176.460 -209 G CA 44.880 -209 G N 119.100 -210 Q H 8.370 -210 Q C 177.230 -210 Q CA 53.900 -210 Q CB 28.280 -210 Q CD 180.940 -210 Q N 119.940 -211 V H 8.860 -211 V C 175.660 -211 V CA 62.070 -211 V CB 31.780 -212 P C 178.850 -212 P CA 63.740 -213 G H 8.980 -213 G C 174.380 -213 G CA 46.560 -213 G N 112.860 -214 D H 8.890 -214 D C 175.770 -214 D CA 52.030 -214 D CB 38.390 -214 D CG 180.920 -214 D N 117.830 -215 F H 6.900 -215 F C 178.690 -215 F CA 58.250 -215 F CB 39.260 -215 F N 120.710 -216 R H 8.950 -216 R C 177.850 -216 R CA 60.650 -216 R CB 28.380 -216 R N 118.040 -217 Q H 8.430 -217 Q C 179.190 -217 Q CA 59.500 -217 Q CB 27.840 -217 Q CD 180.410 -217 Q N 118.060 -218 N H 8.550 -218 N C 176.570 -218 N CA 56.010 -218 N CB 39.300 -218 N N 119.420 -219 L H 8.600 -219 L C 179.680 -219 L CA 58.490 -219 L CB 42.960 -219 L N 118.150 -220 Q H 8.690 -220 Q C 177.700 -220 Q CA 57.760 -220 Q CB 28.810 -220 Q CD 180.580 -220 Q N 116.250 -221 R H 8.060 -221 R C 179.610 -221 R CA 58.940 -221 R CB 27.190 -221 R N 116.650 -222 F H 7.600 -222 F C 177.160 -222 F CA 63.390 -222 F CB 39.760 -222 F N 120.950 -223 A H 8.280 -223 A C 182.340 -223 A CA 54.460 -223 A CB 18.640 -223 A N 122.990 -224 D H 8.570 -224 D C 178.000 -224 D CA 56.610 -224 D CB 40.580 -224 D CG 179.540 -224 D N 117.840 -225 L H 7.870 -225 L C 177.540 -225 L CA 55.500 -225 L N 119.290 -226 G H 8.400 -226 G C 174.300 -226 G CA 45.540 -226 G N 105.760 -227 V H 6.830 -227 V C 173.690 -227 V CA 58.260 -227 V CB 34.260 -227 V N 109.930 -228 D H 7.620 -228 D C 176.290 -228 D CA 53.880 -228 D CB 42.600 -228 D CG 179.130 -228 D N 116.770 -229 V H 8.080 -229 V C 175.020 -229 V CA 58.110 -229 V CB 35.380 -229 V N 109.220 -230 R H 8.630 -230 R C 173.550 -230 R CA 56.190 -230 R CB 34.860 -230 R N 120.510 -231 I H 7.970 -231 I C 177.140 -231 I CA 60.600 -231 I CB 37.970 -231 I N 127.820 -232 T H 8.000 -232 T C 174.880 -232 T CA 63.280 -232 T CB 69.320 -232 T N 117.170 -233 E H 7.470 -233 E C 173.410 -233 E CA 52.840 -233 E CB 31.750 -233 E CD 173.820 -233 E N 122.920 -234 L H 7.990 -236 I C 175.130 -236 I CA 60.290 -236 I CB 37.960 -237 R H 8.450 -237 R C 173.840 -237 R CA 55.130 -237 R CB 32.750 -237 R N 122.360 -238 M H 8.400 -238 M C 174.780 -238 M CA 52.720 -238 M CB 37.310 -238 M N 116.950 -239 R H 8.560 -239 R C 177.130 -239 R CA 56.060 -239 R CB 29.010 -239 R N 120.420 -240 T H 7.990 -244 A C 180.830 -244 A CA 55.980 -244 A CB 18.550 -245 T H 8.200 -245 T C 177.440 -245 T CA 66.420 -245 T CB 68.520 -245 T N 117.050 -246 K H 8.980 -246 K C 179.980 -246 K CA 60.410 -246 K CB 35.090 -246 K N 124.720 -247 L H 8.430 -247 L C 180.360 -247 L CA 57.950 -247 L CB 41.950 -247 L N 116.440 -248 A H 7.900 -248 A C 181.140 -248 A CA 55.110 -248 A CB 17.900 -248 A N 124.150 -249 T H 8.440 -249 T C 175.140 -249 T CA 66.670 -249 T CB 68.500 -249 T N 120.040 -250 Q H 8.610 -250 Q C 177.640 -250 Q CA 59.170 -250 Q CB 30.630 -250 Q CD 177.930 -250 Q N 119.400 -251 A H 7.910 -251 A C 177.470 -251 A CA 56.090 -251 A CB 17.720 -251 A N 121.370 -252 A H 7.510 -252 A C 180.730 -252 A CA 54.940 -252 A CB 17.750 -252 A N 119.850 -253 D H 8.480 -256 K C 180.110 -256 K CA 59.730 -256 K CB 32.910 -257 V H 7.920 -257 V C 176.790 -257 V CA 66.880 -257 V CB 31.410 -257 V N 119.730 -258 V H 7.830 -258 V C 178.660 -258 V CA 67.080 -258 V CB 30.170 -258 V N 117.400 -259 Q H 8.800 -259 Q C 177.650 -259 Q CA 59.660 -259 Q CB 28.640 -259 Q CD 180.580 -259 Q N 117.990 -260 A H 7.540 -260 A C 178.010 -260 A CA 55.540 -260 A CB 16.530 -260 A N 120.830 -261 C H 6.900 -261 C C 176.980 -261 C CA 57.890 -261 C CB 41.620 -261 C N 110.640 -262 M H 8.380 -262 M C 178.700 -262 M CA 56.050 -262 M CB 30.350 -262 M N 117.600 -263 Q H 7.550 -263 Q C 175.020 -263 Q CA 56.390 -263 Q CB 29.220 -263 Q CD 180.660 -263 Q N 115.990 -264 V H 7.630 -264 V C 177.130 -264 V CA 61.450 -264 V CB 33.060 -264 V N 123.340 -265 T H 9.090 -265 T C 176.450 -265 T CA 66.330 -265 T CB 68.670 -265 T N 123.140 -266 R H 7.280 -266 R C 176.700 -266 R CA 56.270 -266 R CB 29.530 -266 R N 113.510 -267 C H 8.170 -267 C C 174.740 -267 C CA 55.800 -267 C CB 45.060 -267 C N 121.600 -268 Q H 9.270 -268 Q C 176.460 -268 Q CA 56.410 -268 Q CD 178.650 -268 Q N 127.700 -269 G H 7.330 -269 G C 169.850 -269 G CA 45.810 -269 G N 100.700 -270 V H 8.300 -270 V C 173.230 -270 V CA 60.630 -270 V CB 37.060 -270 V N 118.070 -271 T H 8.670 -271 T C 172.670 -271 T CA 59.980 -271 T CB 70.440 -271 T N 127.550 -272 V H 8.370 -272 V C 178.330 -272 V CA 58.930 -272 V CB 33.810 -272 V N 118.880 -273 W H 8.980 -273 W HE1 9.650 -273 W C 175.480 -273 W CA 55.790 -273 W N 129.310 -273 W NE1 128.000 -274 G H 8.200 -274 G C 171.750 -274 G CA 43.120 -274 G N 110.910 -275 I H 8.770 -275 I C 174.850 -275 I CA 63.690 -275 I CB 40.940 -275 I N 115.040 -276 T H 7.150 -276 T C 174.440 -276 T CA 56.370 -276 T CB 69.840 -276 T N 108.960 -277 D H 8.410 -277 D C 177.600 -277 D CA 57.280 -277 D CB 42.180 -277 D CG 176.130 -277 D N 130.240 -278 K H 7.800 -278 K C 176.310 -278 K CA 59.280 -278 K CB 33.690 -278 K N 118.320 -279 Y H 7.220 -279 Y C 174.870 -279 Y CA 54.700 -279 Y CB 38.940 -279 Y N 114.900 -280 S H 7.170 -280 S C 175.720 -280 S CA 57.320 -280 S CB 64.580 -280 S N 113.260 -281 W H 8.780 -281 W HE1 11.930 -281 W C 176.690 -281 W CA 58.700 -281 W N 128.180 -281 W NE1 135.030 -282 V H 6.750 -282 V C 174.190 -282 V CA 67.860 -283 P C 177.880 -283 P CA 65.280 -283 P CB 30.920 -284 D H 7.230 -284 D C 176.860 -284 D CA 56.090 -284 D CB 41.120 -284 D CG 180.120 -284 D N 113.930 -285 V H 7.140 -285 V C 174.780 -285 V CA 63.520 -285 V CB 33.600 -285 V N 118.330 -286 F H 8.400 -286 F C 171.490 -286 F CA 54.480 -286 F CB 38.560 -287 P C 179.410 -287 P CA 63.760 -288 G H 8.830 -288 G C 173.810 -288 G CA 45.100 -288 G N 111.590 -289 E H 8.310 -289 E C 176.490 -289 E CA 54.220 -289 E CD 182.990 -289 E N 119.280 -290 G H 8.770 -290 G C 171.050 -290 G CA 46.660 -290 G N 103.940 -291 A H 8.230 -291 A C 178.140 -291 A CA 52.390 -291 A CB 18.090 -291 A N 123.430 -292 A H 8.890 -292 A C 179.030 -292 A CA 54.110 -292 A CB 22.800 -292 A N 120.050 -293 L H 9.460 -293 L C 177.100 -293 L CA 54.640 -293 L CB 41.710 -293 L N 122.540 -294 V H 8.060 -294 V C 173.420 -294 V CA 65.720 -294 V CB 30.580 -294 V N 118.540 -295 W H 7.360 -295 W HE1 10.090 -295 W C 176.340 -295 W CA 58.350 -295 W CB 32.800 -295 W N 115.760 -295 W NE1 130.500 -296 D H 8.730 -296 D C 179.670 -296 D CA 52.350 -296 D CB 40.540 -297 A C 175.910 -297 A CA 54.500 -297 A CB 18.210 -298 S H 8.440 -298 S C 174.120 -298 S CA 57.640 -298 S CB 64.200 -298 S N 113.670 -299 Y H 7.930 -299 Y C 173.460 -299 Y CA 62.220 -299 Y CB 33.730 -299 Y N 112.880 -300 A H 8.470 -300 A C 178.530 -300 A CA 51.160 -300 A CB 19.140 -300 A N 122.730 -301 K H 8.430 -301 K C 177.700 -301 K CA 57.560 -301 K CB 33.050 -301 K N 121.300 -302 K H 7.750 -302 K HZ 8.060 -302 K C 176.360 -302 K CA 55.350 -302 K CB 29.830 -302 K NZ 34.820 -303 P C 177.110 -303 P CA 65.670 -303 P CB 30.860 -304 A H 7.570 -304 A C 176.320 -304 A CA 54.710 -304 A CB 19.700 -304 A N 116.430 -305 Y H 7.860 -305 Y C 176.110 -305 Y CA 62.760 -305 Y CB 37.920 -305 Y N 117.480 -306 A H 7.630 -306 A C 179.660 -306 A CA 54.210 -306 A CB 18.210 -306 A N 119.480 -307 A H 6.960 -307 A C 179.350 -307 A CA 54.800 -307 A CB 20.550 -307 A N 119.720 -308 V H 7.800 -308 V C 177.050 -308 V CA 67.020 -308 V CB 30.750 -308 V N 118.730 -309 M H 7.460 -309 M C 178.660 -309 M CA 59.410 -309 M CB 32.150 -309 M N 117.870 -310 E H 8.050 -310 E C 180.630 -310 E CA 58.480 -310 E CB 29.740 -310 E CD 183.680 -310 E N 117.070 -311 A H 8.100 -311 A C 179.120 -311 A CA 54.630 -311 A CB 20.050 -311 A N 123.220 -312 F H 7.560 -312 F C 176.780 -312 F CA 59.630 -312 F N 114.180 -313 G H 7.830 -313 G C 173.970 -313 G CA 45.390 -313 G N 106.150 -314 A H 7.470 -314 A C 176.670 -314 A CA 51.420 -314 A CB 20.120 -314 A N 122.690 -315 S H 8.110 - -S2 -2 0.622056557415 T -7 0.824992065431 A -40 0.952382886495 V -57 0.8425247608 S -58 0.816870465753 F -61 0.88229950708 G -119 0.711388101568 V -137 0.693161238606 Q -153 0.890378351402 A -219 0.881696773859 L -230 0.883811154739 R -248 0.912004954634 A -258 0.923534303007 V -270 0.814743254217 V -282 0.948598474648 V -284 0.940172242009 D -292 0.890009131066 A - -pH -6.50 diff --git a/train_model/shifts/R136_bmr4202.tab b/train_model/shifts/R136_bmr4202.tab deleted file mode 100644 index 3de28f5..0000000 --- a/train_model/shifts/R136_bmr4202.tab +++ /dev/null @@ -1,1604 +0,0 @@ -DATA SEQUENCE ATKAVAVLKGDGPVQGIINFEQKESNGPVKVWGSIKGLTEGLHGFHVHEEEDNTAGSAGPHFNPLSRKHGGPKDEERHVGDLGNVTADKDGVADVSIEDSVISLSGDHSIIGRTLVVHEKADDLGKGGNEQSTKTGNAGSRLACGVIGIAQ - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 A C 174.070 -1 A CA 52.400 -1 A HA 4.250 -1 A CB 20.400 -1 A HB 1.610 -2 T N 116.230 -2 T H 8.550 -2 T C 172.470 -2 T CA 62.600 -2 T HA 4.450 -2 T CB 70.200 -2 T HB 3.980 -2 T CG2 22.500 -2 T HG2 1.310 -3 K N 126.030 -3 K H 8.730 -3 K C 174.570 -3 K CA 55.100 -3 K HA 5.380 -3 K CB 36.400 -3 K HB2 2.020 -3 K HB3 2.020 -3 K CG 25.500 -3 K HG2 1.520 -3 K HG3 1.520 -3 K CD 29.400 -3 K HD2 1.810 -3 K HD3 1.810 -3 K CE 42.100 -3 K HE2 3.000 -3 K HE3 3.000 -4 A N 123.230 -4 A H 9.180 -4 A C 175.370 -4 A CA 50.900 -4 A HA 5.320 -4 A CB 23.800 -4 A HB 1.060 -5 V N 121.030 -5 V H 9.490 -5 V C 173.170 -5 V CA 60.500 -5 V HA 5.350 -5 V CB 36.300 -5 V HB 2.000 -5 V CG1 19.700 -5 V HG1 0.860 -5 V CG2 21.900 -5 V HG2 0.830 -6 A N 129.330 -6 A H 9.450 -6 A C 174.570 -6 A CA 51.100 -6 A HA 4.890 -6 A CB 23.300 -6 A HB 1.150 -7 V N 125.630 -7 V H 9.300 -7 V C 175.770 -7 V CA 62.100 -7 V HA 4.340 -7 V CB 31.800 -7 V HB 2.030 -7 V CG1 21.000 -7 V HG1 0.960 -7 V CG2 21.000 -7 V HG2 0.910 -8 L N 126.430 -8 L H 8.780 -8 L C 176.170 -8 L CA 54.400 -8 L HA 4.300 -8 L CB 42.800 -8 L HB2 1.360 -8 L HB3 1.460 -8 L CG 26.200 -8 L HG 0.920 -8 L CD1 23.700 -8 L HD1 0.640 -8 L CD2 23.700 -8 L HD2 0.520 -9 K N 121.630 -9 K H 8.520 -9 K C 175.270 -9 K CA 55.400 -9 K HA 4.900 -9 K CB 35.700 -9 K HB2 2.060 -9 K HB3 1.990 -9 K CG 23.900 -9 K HG2 1.490 -9 K HG3 1.570 -9 K CD 29.300 -9 K HD2 1.780 -9 K HD3 1.780 -9 K CE 42.300 -9 K HE2 3.030 -9 K HE3 3.030 -10 G N 111.730 -10 G H 8.860 -10 G C 173.370 -10 G CA 45.800 -10 G HA2 4.880 -10 G HA3 4.260 -11 D N 121.630 -11 D H 8.620 -11 D C 176.570 -11 D CA 54.200 -11 D HA 4.820 -11 D CB 40.600 -11 D HB2 2.700 -11 D HB3 2.560 -12 G N 110.430 -12 G H 8.010 -12 G C 173.670 -12 G CA 44.500 -12 G HA2 4.300 -12 G HA3 4.200 -13 P C 176.770 -13 P CA 63.700 -13 P HA 4.510 -13 P CB 32.700 -13 P HB2 2.190 -13 P HB3 2.130 -13 P CG 26.100 -13 P HG2 2.000 -13 P HG3 2.070 -13 P CD 49.600 -13 P HD2 3.580 -13 P HD3 3.860 -14 V N 121.030 -14 V H 7.470 -14 V C 176.070 -14 V CA 63.100 -14 V HA 4.510 -14 V CB 30.400 -14 V HB 1.640 -14 V CG1 22.200 -14 V HG1 0.750 -14 V CG2 19.800 -14 V HG2 0.450 -15 Q N 123.430 -15 Q H 8.020 -15 Q C 174.370 -15 Q CA 53.800 -15 Q HA 4.870 -15 Q CB 33.000 -15 Q HB2 2.040 -15 Q HB3 2.040 -15 Q CG 33.000 -15 Q HG2 2.180 -15 Q HG3 2.360 -16 G N 107.630 -16 G H 8.270 -16 G C 171.070 -16 G CA 47.000 -16 G HA2 4.560 -16 G HA3 4.450 -17 I N 120.730 -17 I H 8.070 -17 I C 174.170 -17 I CA 61.400 -17 I HA 4.730 -17 I CB 40.800 -17 I HB 1.720 -17 I CG1 8.100 -17 I HG12 1.040 -17 I HG13 1.580 -17 I CG2 16.900 -17 I HG2 0.750 -17 I CD1 13.700 -17 I HD1 0.880 -18 I N 126.830 -18 I H 8.870 -18 I C 172.570 -18 I CA 57.000 -18 I HA 4.220 -18 I CB 37.700 -18 I HB 1.680 -18 I HG12 1.340 -18 I HG13 1.340 -18 I HG2 0.430 -18 I HD1 0.170 -18 I CG1 25.700 -18 I CG2 21.000 -18 I CD1 18.900 -19 N N 124.830 -19 N H 8.810 -19 N C 172.370 -19 N CA 52.600 -19 N HA 4.820 -19 N CB 40.300 -19 N HB2 0.320 -19 N HB3 1.490 -20 F N 115.230 -20 F H 8.520 -20 F C 176.370 -20 F CA 55.600 -20 F HA 5.800 -20 F CB 43.300 -20 F HB2 2.690 -20 F HB3 2.690 -20 F HD1 6.830 -20 F HD2 6.850 -20 F CE1 8.000 -20 F CE2 8.000 -21 E N 122.230 -21 E H 9.570 -21 E C 173.770 -21 E CA 56.100 -21 E HA 5.390 -21 E CB 34.300 -21 E HB2 2.390 -21 E HB3 2.290 -21 E HG2 2.160 -21 E HG3 2.160 -21 E CG 37.300 -22 Q N 129.630 -22 Q H 9.230 -22 Q C 174.670 -22 Q CA 54.600 -22 Q HA 4.960 -22 Q CB 33.200 -22 Q HB2 2.290 -22 Q HB3 2.290 -22 Q HG2 2.470 -22 Q HG3 2.470 -22 Q HE21 7.360 -22 Q HE22 8.390 -22 Q CG 33.200 -22 Q NE2 115.900 -23 K C 176.270 -23 K CA 60.000 -23 K HA 4.070 -23 K CB 33.500 -23 K HB2 1.950 -23 K HB3 1.950 -23 K HG2 1.500 -23 K HG3 1.630 -23 K HD2 1.750 -23 K HD3 1.750 -23 K HE2 3.020 -23 K HE3 3.020 -23 K CG 25.800 -23 K CD 29.500 -23 K CE 42.000 -24 E N 116.030 -24 E H 8.200 -24 E C 177.270 -24 E CA 54.400 -24 E HA 4.660 -24 E CB 32.500 -24 E HB2 2.160 -24 E HB3 1.840 -24 E HG2 2.220 -24 E HG3 2.220 -24 E CG 35.500 -25 S H 8.410 -25 S C 174.770 -25 S CA 60.700 -25 S HA 3.980 -25 S CB 62.600 -25 S HB2 3.800 -25 S HB3 3.800 -26 N N 117.530 -26 N H 8.400 -26 N C 175.070 -26 N CA 53.300 -26 N HA 4.680 -26 N CB 38.100 -26 N HB2 2.930 -26 N HB3 2.930 -26 N HD21 6.890 -26 N HD22 7.600 -26 N ND2 113.500 -27 G N 108.030 -27 G H 8.000 -27 G C 172.170 -27 G CA 44.900 -27 G HA2 4.580 -27 G HA3 4.020 -28 P C 176.270 -28 P CA 63.200 -28 P HA 4.620 -28 P CB 32.500 -28 P HB2 2.220 -28 P HB3 1.780 -28 P HG2 2.040 -28 P HG3 2.040 -28 P HD2 3.720 -28 P HD3 3.720 -28 P CG 27.100 -28 P CD 49.500 -29 V N 121.730 -29 V H 9.090 -29 V C 175.470 -29 V CA 61.100 -29 V HA 4.600 -29 V CB 33.400 -29 V HB 2.160 -29 V HG1 1.020 -29 V HG2 0.910 -29 V CG1 23.300 -29 V CG2 23.800 -30 K N 128.230 -30 K H 9.190 -30 K C 175.370 -30 K CA 56.000 -30 K HA 4.990 -30 K CB 34.300 -30 K HB2 2.070 -30 K HB3 1.980 -30 K HE2 2.630 -30 K HE3 2.720 -30 K CE 41.800 -31 V N 127.030 -31 V H 9.300 -31 V C 175.570 -31 V CA 60.600 -31 V HA 4.940 -31 V CB 33.500 -31 V HB 2.100 -31 V HG1 0.880 -31 V HG2 0.290 -31 V CG1 20.200 -31 V CG2 20.900 -32 W N 126.130 -32 W H 9.040 -32 W C 173.470 -32 W CA 56.300 -32 W HA 5.600 -32 W CB 32.200 -32 W HB2 3.340 -32 W HB3 3.490 -32 W HD1 7.110 -32 W HE1 10.320 -32 W HE3 7.330 -32 W HZ2 7.430 -32 W HZ3 6.970 -32 W HH2 7.150 -33 G N 108.730 -33 G H 8.460 -33 G C 171.570 -33 G CA 44.900 -33 G HA2 4.990 -33 G HA3 3.900 -34 S N 114.430 -34 S H 7.910 -34 S C 173.070 -34 S CA 56.800 -34 S HA 5.560 -34 S CB 65.300 -34 S HB2 3.730 -34 S HB3 3.780 -35 I N 123.830 -35 I H 8.580 -35 I C 173.070 -35 I CA 60.400 -35 I HA 4.590 -35 I CB 41.200 -35 I HB 1.470 -35 I HG12 1.300 -35 I HG13 1.300 -35 I HG2 0.650 -35 I HD1 0.470 -35 I CG1 19.000 -35 I CG2 27.400 -35 I CD1 14.600 -36 K N 124.830 -36 K H 9.110 -36 K C 175.570 -36 K CA 54.700 -36 K HA 5.330 -36 K CB 35.200 -36 K HB2 1.850 -36 K HB3 1.850 -36 K HG2 1.380 -36 K HG3 1.380 -36 K HD2 1.630 -36 K HD3 1.630 -36 K HE2 2.930 -36 K HE3 2.930 -36 K CG 24.500 -36 K CD 29.500 -36 K CE 42.100 -37 G N 106.430 -37 G H 8.250 -37 G C 174.970 -37 G CA 45.700 -37 G HA2 4.000 -37 G HA3 3.840 -38 L N 121.330 -38 L H 8.170 -38 L C 177.070 -38 L CA 53.600 -38 L HA 3.980 -38 L CB 44.400 -38 L HB2 1.290 -38 L HB3 0.550 -38 L HG 0.310 -38 L HD1 -0.020 -38 L HD2 -0.020 -38 L CG 26.500 -38 L CD1 23.300 -38 L CD2 23.300 -39 T N 110.830 -39 T H 8.500 -39 T C 176.170 -39 T CA 61.300 -39 T HA 4.200 -39 T CB 69.600 -39 T HB 4.340 -39 T HG2 1.380 -39 T CG2 22.600 -40 E N 126.530 -40 E H 8.810 -40 E C 176.270 -40 E CA 57.800 -40 E HA 3.690 -40 E CB 30.300 -40 E HB2 1.880 -40 E HB3 2.110 -40 E HG2 2.380 -40 E HG3 2.380 -40 E CG 35.000 -41 G N 114.430 -41 G H 8.790 -41 G C 173.270 -41 G CA 43.400 -41 G HA2 4.680 -41 G HA3 3.780 -42 L N 120.830 -42 L H 8.300 -42 L C 177.470 -42 L CA 55.900 -42 L HA 4.810 -42 L CB 44.300 -42 L HB2 1.630 -42 L HB3 1.630 -42 L HG 1.040 -42 L HD1 0.810 -42 L HD2 0.850 -42 L CG 27.700 -42 L CD1 25.200 -42 L CD2 24.200 -43 H N 115.430 -43 H H 8.760 -43 H C 164.770 -43 H CA 54.400 -43 H HA 4.330 -43 H CB 31.700 -43 H HB2 3.530 -43 H HB3 2.570 -43 H HD1 13.000 -43 H HD2 7.080 -43 H HE1 8.590 -43 H HE2 14.100 -44 G N 110.230 -44 G H 8.960 -44 G C 171.870 -44 G CA 47.500 -44 G HA2 4.680 -44 G HA3 3.210 -45 F N 126.830 -45 F H 8.170 -45 F C 172.370 -45 F CA 56.100 -45 F HA 5.610 -45 F CB 42.700 -45 F HB2 2.730 -45 F HB3 2.930 -45 F HE1 6.750 -45 F HE2 6.750 -45 F HZ 7.090 -46 H N 116.530 -46 H H 8.250 -46 H C 175.270 -46 H CA 52.400 -46 H HA 5.650 -46 H CB 36.500 -46 H HB2 2.730 -46 H HB3 3.070 -46 H HD2 7.080 -46 H HE1 6.770 -46 H HE2 13.400 -46 H ND1 234.600 -46 H NE2 178.000 -47 V N 120.830 -47 V H 9.410 -47 V C 176.870 -47 V CA 62.300 -47 V HA 4.620 -47 V CB 32.500 -47 V HB 2.050 -47 V HG1 0.870 -47 V HG2 0.850 -47 V CG1 22.300 -47 V CG2 20.900 -48 H N 130.030 -48 H H 10.340 -48 H C 174.870 -48 H CA 56.300 -48 H HA 5.000 -48 H CB 30.700 -48 H HB2 2.860 -48 H HB3 3.450 -48 H HD1 12.400 -48 H HD2 7.010 -48 H HE1 8.570 -48 H ND1 171.000 -48 H NE2 215.000 -49 E N 118.130 -49 E H 8.590 -49 E C 174.870 -49 E CA 60.200 -49 E HA 3.830 -49 E CB 32.500 -49 E HB2 2.120 -49 E HB3 2.120 -49 E HG2 2.320 -49 E HG3 2.320 -49 E CG 36.000 -50 E C 175.570 -50 E CA 55.500 -50 E HA 4.490 -50 E CB 30.900 -50 E HB2 2.120 -50 E HB3 1.940 -50 E HG2 2.320 -50 E HG3 2.400 -50 E CG 35.900 -51 E N 123.530 -51 E H 8.710 -51 E C 174.570 -51 E CA 56.500 -51 E HA 3.820 -51 E CB 23.400 -51 E HB2 1.990 -51 E HB3 1.990 -51 E HG2 2.240 -51 E HG3 2.240 -51 E CG 33.400 -52 D C 174.570 -52 D CA 53.900 -52 D HA 4.590 -52 D CB 42.000 -52 D HB2 2.740 -52 D HB3 2.060 -53 N N 121.630 -53 N H 8.540 -53 N C 176.470 -53 N CA 53.100 -53 N HA 4.900 -53 N CB 39.500 -53 N HB2 2.640 -53 N HB3 2.880 -53 N HD21 7.160 -53 N HD22 7.510 -53 N ND2 114.100 -54 T N 115.230 -54 T H 8.820 -54 T C 175.770 -54 T CA 62.300 -54 T HA 4.320 -54 T CB 71.100 -54 T HB 4.380 -54 T HG2 1.290 -54 T CG2 22.100 -55 A N 124.030 -55 A H 8.580 -55 A C 178.170 -55 A CA 53.900 -55 A HA 4.150 -55 A CB 18.500 -55 A HB 1.340 -56 G N 103.130 -56 G H 8.130 -56 G C 175.070 -56 G CA 45.400 -56 G HA2 4.060 -56 G HA3 3.840 -59 S C 174.470 -59 S CA 58.600 -59 S HA 4.660 -59 S CB 63.900 -59 S HB2 3.940 -59 S HB3 3.660 -60 A N 121.730 -60 A H 7.400 -60 A C 176.670 -60 A CA 54.300 -60 A HA 4.000 -60 A CB 18.600 -60 A HB 1.250 -61 G N 105.030 -61 G H 8.230 -61 G CA 44.900 -61 G HA2 4.330 -61 G HA3 4.010 -62 P C 175.570 -62 P CA 62.400 -62 P HA 4.820 -62 P CB 32.300 -62 P HB2 2.160 -62 P HB3 1.870 -62 P HG2 2.060 -62 P HG3 2.060 -62 P CG 26.800 -62 P CD 34.100 -63 H N 116.030 -63 H H 7.710 -63 H C 175.070 -63 H CA 54.900 -63 H HA 3.950 -63 H CB 30.700 -63 H HB2 2.610 -63 H HB3 2.470 -63 H HD2 5.790 -63 H HE1 6.470 -63 H HE2 12.600 -63 H ND1 210.000 -63 H NE2 171.000 -64 F N 122.330 -64 F H 9.580 -64 F C 175.370 -64 F CA 57.900 -64 F HA 4.520 -64 F CB 38.800 -64 F HB2 2.680 -64 F HB3 2.450 -65 N N 127.630 -65 N H 9.420 -65 N C 172.970 -65 N CA 51.300 -65 N HA 5.170 -65 N CB 40.000 -65 N HB2 2.840 -65 N HB3 1.740 -65 N HD21 7.780 -65 N HD22 8.020 -65 N ND2 114.100 -66 P C 177.170 -66 P CA 64.600 -66 P HA 4.340 -66 P CB 30.800 -66 P HB2 1.730 -66 P HB3 1.730 -66 P HG2 1.180 -66 P HG3 1.180 -66 P HD2 2.090 -66 P HD3 2.090 -66 P CG 27.600 -66 P CD 48.200 -67 L N 117.330 -67 L H 7.640 -67 L C 175.870 -67 L CA 54.300 -67 L HA 4.460 -67 L CB 40.600 -67 L HB2 1.730 -67 L HB3 1.680 -67 L HG 1.250 -67 L HD1 0.820 -67 L HD2 0.820 -67 L CG 27.400 -67 L CD1 24.800 -67 L CD2 22.500 -68 S N 112.830 -68 S H 7.500 -68 S C 174.070 -68 S CA 59.300 -68 S HA 3.920 -68 S CB 60.500 -68 S HB2 4.040 -68 S HB3 4.040 -69 R N 120.830 -69 R H 8.580 -69 R C 176.670 -69 R CA 54.000 -69 R HA 4.630 -69 R CB 32.800 -69 R HB2 1.800 -69 R HB3 1.980 -69 R HG2 1.490 -69 R HG3 1.550 -69 R HD2 3.240 -69 R HD3 3.240 -69 R CG 27.800 -69 R CD 42.700 -70 K N 119.030 -70 K H 8.820 -70 K C 173.170 -70 K CA 56.100 -70 K HA 4.450 -70 K CB 33.500 -70 K HB2 1.900 -70 K HB3 1.670 -70 K HG2 1.510 -70 K HG3 1.570 -70 K HD2 1.660 -70 K HD3 1.660 -70 K HE2 3.000 -70 K HE3 3.000 -70 K CG 25.600 -70 K CD 29.500 -70 K CE 42.000 -71 H N 112.830 -71 H H 7.140 -71 H C 174.570 -71 H CA 56.100 -71 H HA 2.880 -71 H CB 31.500 -71 H HB2 2.320 -71 H HB3 2.690 -71 H HD2 6.800 -71 H HE1 7.740 -71 H HE2 15.300 -71 H ND1 208.600 -71 H NE2 17.000 -72 G N 113.730 -72 G H 7.290 -72 G C 171.870 -72 G CA 44.800 -72 G HA2 4.010 -72 G HA3 3.860 -73 G N 106.030 -73 G H 8.830 -73 G C 172.770 -73 G CA 40.400 -73 G HA2 4.400 -73 G HA3 3.750 -74 P C 178.870 -74 P CA 63.900 -74 P HA 4.460 -74 P CB 31.100 -74 P HB2 2.550 -74 P HB3 2.130 -74 P HG2 2.040 -74 P HG3 2.040 -74 P HD2 3.190 -74 P HD3 3.780 -74 P CG 27.500 -74 P CD 48.700 -75 K N 115.730 -75 K H 8.650 -75 K C 176.870 -75 K CA 55.100 -75 K HA 4.380 -75 K CB 31.400 -75 K HB2 2.030 -75 K HB3 1.780 -75 K HG2 1.430 -75 K HG3 1.550 -75 K HD2 1.700 -75 K HD3 1.700 -75 K HE2 3.070 -75 K HE3 3.070 -75 K CG 24.900 -75 K CD 28.400 -75 K CE 42.300 -76 D N 121.230 -76 D H 7.520 -76 D C 175.870 -76 D CA 54.700 -76 D HA 4.520 -76 D CB 42.000 -76 D HB2 2.660 -76 D HB3 2.610 -77 E N 121.130 -77 E H 8.300 -77 E C 177.270 -77 E CA 58.800 -77 E HA 3.950 -77 E CB 29.800 -77 E HB2 2.020 -77 E HB3 2.020 -77 E HG2 2.310 -77 E HG3 2.370 -77 E CG 36.300 -78 E N 120.030 -78 E H 8.100 -78 E C 171.570 -78 E CA 55.400 -78 E HA 4.150 -78 E CB 27.900 -78 E HB2 1.970 -78 E HB3 1.970 -78 E HG2 1.900 -78 E HG3 2.260 -78 E CG 36.000 -79 R N 119.530 -79 R H 7.040 -79 R C 175.470 -79 R CA 54.700 -79 R HA 4.670 -79 R CB 32.200 -79 R HB2 1.700 -79 R HB3 1.700 -79 R HG2 1.890 -79 R HG3 1.890 -79 R HD2 3.380 -79 R HD3 3.380 -79 R CG 23.900 -79 R CD 44.400 -80 H N 118.930 -80 H H 8.380 -80 H C 179.070 -80 H CA 53.900 -80 H HA 4.560 -80 H CB 29.100 -80 H HB2 3.260 -80 H HB3 2.890 -80 H HD2 6.850 -80 H HE1 8.490 -80 H HE2 12.800 -80 H ND1 201.000 -80 H NE2 177.000 -81 V N 129.530 -81 V H 8.100 -81 V C 176.770 -81 V CA 61.500 -81 V HA 3.500 -81 V HB 2.870 -81 V HG1 0.570 -81 V HG2 1.210 -82 G N 98.330 -82 G H 8.530 -82 G C 173.570 -82 G CA 46.300 -82 G HA2 4.480 -82 G HA3 4.120 -83 D N 121.930 -83 D H 7.190 -83 D C 172.270 -83 D CA 56.000 -83 D HA 4.900 -83 D CB 39.500 -83 D HB2 2.960 -83 D HB3 2.840 -84 L N 120.830 -84 L H 7.210 -84 L C 176.570 -84 L CA 53.900 -84 L HA 4.650 -84 L CB 41.800 -84 L HB2 1.810 -84 L HB3 1.810 -84 L HG 1.610 -84 L HD1 0.860 -84 L HD2 0.590 -84 L CG 25.600 -84 L CD1 22.100 -84 L CD2 22.100 -85 G N 108.030 -85 G H 8.310 -85 G C 170.970 -85 G CA 46.700 -85 G HA2 3.990 -85 G HA3 3.650 -86 N N 117.930 -86 N H 8.070 -86 N C 177.270 -86 N CA 52.400 -86 N HA 5.810 -86 N CB 44.300 -86 N HB2 2.280 -86 N HB3 2.540 -87 V N 114.530 -87 V H 9.030 -87 V C 174.770 -87 V CA 59.200 -87 V HA 4.570 -87 V CB 32.100 -87 V HB 1.790 -87 V HG1 0.440 -87 V HG2 -0.020 -87 V CG1 21.400 -87 V CG2 17.900 -88 T N 118.630 -88 T H 8.700 -88 T C 173.570 -88 T CA 62.100 -88 T HA 4.630 -88 T CB 69.700 -88 T HB 3.940 -88 T HG2 1.030 -88 T CG2 21.500 -89 A N 129.630 -89 A H 9.380 -89 A C 177.570 -89 A CA 49.800 -89 A HA 4.620 -89 A CB 21.000 -89 A HB 1.280 -90 D N 125.230 -90 D H 8.500 -90 D C 177.170 -90 D CA 52.900 -90 D HA 4.540 -90 D CB 41.700 -90 D HB2 3.350 -90 D HB3 2.850 -91 K N 115.230 -91 K H 8.200 -91 K C 177.470 -91 K CA 58.600 -91 K HA 3.940 -91 K CB 31.700 -91 K HB2 1.870 -91 K HB3 1.830 -91 K HG2 1.380 -91 K HG3 1.440 -91 K HD2 1.680 -91 K HD3 1.680 -91 K HE2 3.040 -91 K HE3 3.040 -91 K CG 23.800 -91 K CD 29.200 -91 K CE 42.200 -92 D N 120.230 -92 D H 8.200 -92 D C 176.370 -92 D CA 54.400 -92 D HA 4.760 -92 D CB 41.300 -92 D HB2 2.890 -92 D HB3 2.820 -93 G N 111.730 -93 G H 8.430 -93 G C 172.970 -93 G CA 47.000 -93 G HA2 4.170 -93 G HA3 3.930 -94 V N 119.230 -94 V H 7.940 -94 V C 176.670 -94 V CA 61.600 -94 V HA 4.690 -94 V CB 32.700 -94 V HB 2.200 -94 V HG1 0.750 -94 V HG2 0.860 -94 V CG1 21.500 -94 V CG2 21.500 -95 A N 131.930 -95 A H 9.750 -95 A C 174.970 -95 A CA 50.300 -95 A HA 5.150 -95 A CB 20.300 -95 A HB 0.780 -96 D N 126.030 -96 D H 8.560 -96 D C 175.870 -96 D CA 54.100 -96 D HA 5.000 -96 D CB 41.300 -96 D HB2 2.680 -96 D HB3 2.520 -97 V N 126.530 -97 V H 8.710 -97 V C 176.570 -97 V CA 62.300 -97 V HA 4.070 -97 V CB 33.000 -97 V HB 1.600 -97 V HG1 0.710 -97 V HG2 0.480 -97 V CG1 20.800 -97 V CG2 21.300 -98 S N 123.930 -98 S H 8.800 -98 S C 173.170 -98 S CA 58.100 -98 S HA 5.170 -98 S CB 62.400 -98 S HB2 3.920 -98 S HB3 3.860 -99 I N 126.630 -99 I H 9.440 -99 I C 174.370 -99 I CA 60.300 -99 I HA 4.690 -99 I CB 44.300 -99 I HB 1.800 -99 I HG12 1.210 -99 I HG13 1.510 -99 I HG2 1.030 -99 I HD1 1.030 -99 I CG1 27.500 -99 I CG2 17.500 -99 I CD1 15.000 -100 E N 124.930 -100 E H 8.630 -100 E C 175.470 -100 E CA 55.600 -100 E HA 5.420 -100 E CB 32.500 -100 E HB2 2.020 -100 E HB3 1.970 -100 E HG2 2.130 -100 E HG3 2.130 -100 E CG 37.500 -101 D N 126.930 -101 D H 9.310 -101 D C 174.570 -101 D CA 54.800 -101 D HA 5.130 -101 D CB 47.200 -101 D HB2 2.580 -101 D HB3 2.370 -102 S N 119.030 -102 S H 8.980 -102 S C 172.870 -102 S CA 58.500 -102 S HA 4.820 -102 S CB 63.900 -102 S HB2 4.090 -102 S HB3 3.940 -103 V N 123.930 -103 V H 8.170 -103 V C 178.470 -103 V CA 64.200 -103 V HA 4.060 -103 V CB 32.100 -103 V HB 2.440 -103 V HG1 0.960 -103 V HG2 0.960 -103 V CG1 23.000 -103 V CG2 23.000 -104 I N 112.230 -104 I H 8.080 -104 I C 172.770 -104 I CA 63.000 -104 I HA 4.140 -104 I CB 39.900 -104 I HB 1.850 -104 I HG12 1.330 -104 I HG13 1.330 -104 I HG2 0.890 -104 I HD1 1.030 -104 I CG1 24.100 -104 I CG2 21.800 -104 I CD1 19.200 -105 S N 108.730 -105 S H 7.320 -105 S C 173.270 -105 S CA 55.900 -105 S HA 4.520 -105 S CB 65.400 -105 S HB2 3.840 -105 S HB3 3.550 -106 L N 121.430 -106 L H 8.320 -106 L C 174.970 -106 L CA 54.100 -106 L HA 4.580 -106 L CB 40.200 -106 L HB2 1.870 -106 L HB3 1.600 -106 L HG 1.480 -106 L HD1 0.720 -106 L HD2 0.430 -106 L CG 26.300 -106 L CD1 14.600 -107 S N 111.230 -107 S H 8.160 -107 S C 173.870 -107 S CA 57.900 -107 S HA 4.640 -107 S CB 65.500 -107 S HB2 3.850 -107 S HB3 3.850 -107 S HG 5.700 -108 G N 108.030 -108 G H 8.680 -108 G C 175.870 -108 G CA 44.900 -108 G HA2 4.260 -108 G HA3 3.890 -109 D N 120.830 -109 D H 8.700 -109 D C 178.170 -109 D CA 57.100 -109 D HA 4.340 -109 D CB 40.100 -109 D HB2 2.630 -109 D HB3 2.570 -110 H N 118.130 -110 H H 9.160 -110 H C 173.170 -110 H CA 53.300 -110 H HA 5.000 -110 H CB 28.500 -110 H HB2 3.530 -110 H HB3 3.280 -111 S N 110.730 -111 S H 7.110 -111 S C 177.070 -111 S CA 57.500 -111 S HA 3.940 -111 S CB 64.200 -111 S HB2 3.710 -111 S HB3 3.610 -112 I N 116.430 -112 I H 7.850 -112 I C 174.970 -112 I CA 60.900 -112 I HA 3.790 -112 I CB 36.700 -112 I HB 1.980 -112 I HG12 0.680 -112 I HG13 1.250 -112 I HD1 0.290 -112 I CG1 24.200 -112 I CG2 17.500 -112 I CD1 15.000 -113 I N 121.930 -113 I H 7.770 -113 I C 177.570 -113 I CA 61.900 -113 I HA 3.250 -113 I CB 34.600 -113 I HB 1.750 -113 I HG12 1.150 -113 I HG13 1.380 -113 I HG2 0.900 -113 I HD1 0.590 -113 I CG1 27.500 -113 I CG2 17.600 -113 I CD1 11.300 -114 G N 117.030 -114 G H 9.210 -114 G C 173.270 -114 G CA 45.100 -114 G HA2 4.200 -114 G HA3 3.470 -115 R N 118.130 -115 R H 7.430 -115 R C 174.570 -115 R CA 54.200 -115 R HA 4.310 -115 R CB 28.500 -115 R HB2 1.350 -115 R HB3 1.350 -115 R HG2 0.730 -115 R HG3 0.990 -115 R HD2 2.080 -115 R HD3 2.440 -115 R CG 28.800 -115 R CD 42.500 -116 T N 113.430 -116 T H 6.980 -116 T C 173.170 -116 T CA 63.100 -116 T HA 4.820 -116 T CB 70.600 -116 T HB 3.700 -116 T HG2 1.030 -116 T CG2 22.500 -117 L N 132.030 -117 L H 9.230 -117 L C 174.770 -117 L CA 53.900 -117 L HA 4.800 -117 L CB 44.200 -117 L HB2 1.810 -117 L HB3 1.220 -117 L HG 1.020 -117 L HD1 0.830 -117 L HD2 0.180 -117 L CG 27.200 -117 L CD1 20.600 -117 L CD2 20.600 -118 V N 125.430 -118 V H 8.950 -118 V C 173.870 -118 V CA 61.500 -118 V HA 4.680 -118 V CB 35.900 -118 V HB 2.100 -118 V HG1 0.280 -118 V HG2 0.300 -118 V CG1 21.700 -118 V CG2 21.700 -119 V N 121.630 -119 V H 8.040 -119 V C 174.670 -119 V CA 58.500 -119 V HA 5.710 -119 V CB 35.500 -119 V HB 1.820 -119 V HG1 1.020 -119 V HG2 0.840 -119 V CG1 22.400 -119 V CG2 22.400 -120 H N 126.030 -120 H H 8.930 -120 H C 176.070 -120 H CA 56.800 -120 H HA 5.330 -120 H CB 33.500 -120 H HB2 4.140 -120 H HB3 3.000 -120 H HD1 10.400 -120 H HD2 6.560 -120 H HE1 8.210 -120 H ND1 165.000 -120 H NE2 225.000 -121 E N 122.130 -121 E H 9.190 -121 E C 175.570 -121 E CA 59.100 -121 E HA 4.120 -121 E CB 32.600 -121 E HB2 2.380 -121 E HB3 2.270 -121 E HG2 2.480 -121 E HG3 2.480 -121 E CG 35.100 -122 K N 115.830 -122 K H 8.430 -122 K C 174.770 -122 K CA 54.000 -122 K HA 4.720 -122 K CB 34.900 -122 K HB2 1.990 -122 K HB3 1.750 -122 K HG2 1.360 -122 K HG3 1.360 -122 K HD2 1.650 -122 K HD3 1.650 -122 K HE2 3.010 -122 K HE3 3.010 -122 K CG 24.500 -122 K CD 29.400 -122 K CE 41.900 -123 A N 121.630 -123 A H 7.820 -123 A C 176.570 -123 A CA 52.300 -123 A HA 3.640 -123 A CB 20.000 -123 A HB 1.110 -124 D N 122.630 -124 D H 10.190 -124 D C 177.670 -124 D CA 52.800 -124 D HA 4.640 -124 D CB 43.000 -124 D HB2 3.080 -124 D HB3 2.440 -125 D N 130.130 -125 D H 10.020 -125 D C 178.470 -125 D CA 54.400 -125 D HA 4.300 -125 D CB 39.400 -125 D HB2 2.960 -125 D HB3 2.650 -126 L N 117.630 -126 L H 10.530 -126 L C 177.070 -126 L CA 54.700 -126 L HA 3.440 -126 L CB 38.100 -126 L HB2 2.130 -126 L HB3 1.610 -126 L HG 1.480 -126 L HD1 0.970 -126 L HD2 0.820 -126 L CG 25.700 -126 L CD1 25.800 -126 L CD2 22.000 -127 G N 104.530 -127 G H 8.730 -127 G C 177.170 -127 G CA 45.700 -127 G HA2 4.150 -127 G HA3 3.960 -128 K N 118.930 -128 K H 7.280 -128 K C 177.570 -128 K CA 54.600 -128 K HA 4.560 -128 K CB 31.800 -128 K HB2 2.180 -128 K HB3 1.640 -128 K HG2 1.290 -128 K HG3 1.360 -128 K HD2 1.610 -128 K HD3 1.610 -128 K HE2 3.090 -128 K HE3 3.090 -128 K CG 24.300 -128 K CD 28.200 -128 K CE 42.400 -129 G N 108.530 -129 G H 8.540 -129 G C 175.370 -129 G CA 45.900 -129 G HA2 4.060 -129 G HA3 3.750 -130 G N 107.830 -130 G H 8.880 -130 G C 173.570 -130 G CA 45.900 -130 G HA2 4.000 -130 G HA3 3.760 -131 N N 112.830 -131 N H 7.140 -131 N C 175.570 -131 N CA 50.800 -131 N HA 4.830 -131 N CB 40.500 -131 N HB2 3.190 -131 N HB3 2.940 -131 N HD21 6.690 -131 N HD22 7.540 -131 N ND2 114.100 -132 E C 174.870 -132 E CA 59.400 -132 E HA 4.060 -132 E CB 29.200 -132 E HB2 2.080 -132 E HB3 2.000 -132 E HG2 2.190 -132 E HG3 2.320 -132 E CG 36.100 -133 Q N 118.130 -133 Q H 8.700 -133 Q C 179.370 -133 Q CA 58.200 -133 Q HA 4.010 -133 Q CB 28.200 -133 Q HB2 2.090 -133 Q HB3 2.090 -133 Q HG2 2.330 -133 Q HG3 2.460 -133 Q HE21 7.450 -133 Q HE22 8.480 -133 Q CG 34.100 -133 Q NE2 117.900 -134 S N 116.730 -134 S H 8.190 -134 S C 176.470 -134 S CA 62.200 -134 S HA 3.850 -134 S CB 63.700 -134 S HB2 3.750 -134 S HB3 3.930 -135 T N 102.930 -135 T H 7.230 -135 T C 174.270 -135 T CA 62.900 -135 T HA 4.630 -135 T CB 69.300 -135 T HB 4.630 -135 T HG2 1.440 -135 T CG2 21.800 -136 K N 122.530 -136 K H 7.700 -136 K C 176.770 -136 K CA 58.700 -136 K HA 4.690 -136 K CB 35.500 -136 K HB2 1.910 -136 K HB3 1.770 -136 K HG2 1.380 -136 K HG3 1.550 -136 K HD2 1.690 -136 K HD3 1.690 -136 K HE2 2.900 -136 K HE3 2.900 -136 K CG 25.100 -136 K CD 29.300 -136 K CE 42.100 -137 T N 106.530 -137 T H 8.480 -137 T C 176.070 -137 T CA 60.200 -137 T HA 3.620 -137 T CB 71.700 -137 T HB 4.390 -137 T HG2 0.990 -137 T CG2 21.200 -138 G N 111.230 -138 G H 7.360 -138 G C 173.370 -138 G CA 45.900 -138 G HA2 4.390 -138 G HA3 4.180 -139 N N 108.730 -139 N H 7.860 -139 N C 174.070 -139 N CA 55.500 -139 N HA 4.020 -139 N CB 36.900 -139 N HB2 2.900 -139 N HB3 2.900 -140 A N 115.330 -140 A H 6.450 -140 A C 176.570 -140 A CA 53.000 -140 A HA 4.160 -140 A CB 17.700 -140 A HB 1.040 -141 G N 105.530 -141 G H 8.250 -141 G C 176.770 -141 G CA 45.400 -141 G HA2 4.200 -141 G HA3 3.900 -142 S N 120.230 -142 S H 9.300 -142 S C 173.570 -142 S CA 59.700 -142 S HA 4.380 -142 S CB 63.700 -142 S HB2 3.940 -142 S HB3 3.940 -143 R N 122.030 -143 R H 8.930 -143 R C 174.970 -143 R CA 55.800 -143 R HA 3.730 -143 R CB 29.400 -143 R HB2 1.960 -143 R HB3 1.930 -143 R HG2 1.160 -143 R HG3 1.160 -143 R HD2 2.940 -143 R HD3 3.100 -143 R CG 27.500 -143 R CD 43.900 -144 L N 122.530 -144 L H 8.560 -144 L C 177.170 -144 L CA 55.900 -144 L HA 4.270 -144 L CB 43.400 -144 L HB2 1.460 -144 L HB3 1.350 -144 L HG 1.370 -144 L HD1 0.900 -144 L HD2 0.860 -144 L CG 28.100 -144 L CD1 27.100 -144 L CD2 21.600 -145 A N 115.030 -145 A H 7.400 -145 A C 174.870 -145 A CA 51.700 -145 A HA 4.420 -145 A CB 21.300 -145 A HB 0.910 -146 C N 113.430 -146 C H 8.890 -146 C C 173.870 -146 C CA 53.900 -146 C HA 6.050 -146 C CB 46.300 -146 C HB2 3.050 -146 C HB3 3.060 -147 G N 107.030 -147 G H 8.380 -147 G C 171.770 -147 G CA 42.500 -147 G HA2 4.550 -147 G HA3 3.810 -148 V N 126.630 -148 V H 8.850 -148 V C 176.470 -148 V CA 63.100 -148 V HA 4.270 -148 V CB 32.100 -148 V HB 2.050 -148 V HG1 0.920 -148 V HG2 0.780 -148 V CG1 23.000 -148 V CG2 21.000 -149 I N 130.030 -149 I H 8.720 -149 I C 175.570 -149 I CA 61.900 -149 I HA 3.960 -149 I CB 37.400 -149 I HB 1.830 -149 I HG12 0.590 -149 I HG13 1.760 -149 I HG2 0.090 -149 I HD1 0.470 -149 I CG1 28.000 -149 I CG2 18.300 -149 I CD1 15.400 -150 G N 117.630 -150 G H 8.850 -150 G C 172.770 -150 G CA 43.500 -150 G HA2 4.820 -150 G HA3 3.840 -151 I N 121.630 -151 I H 8.590 -151 I C 175.570 -151 I CA 61.600 -151 I HA 4.180 -151 I CB 38.200 -151 I HB 1.860 -151 I HG12 1.350 -151 I HG13 1.700 -151 I HG2 1.010 -151 I HD1 1.030 -151 I CG1 28.100 -151 I CG2 17.600 -151 I CD1 12.200 -152 A N 131.530 -152 A H 8.370 -152 A C 175.470 -152 A CA 51.400 -152 A HA 4.610 -152 A CB 20.600 -152 A HB 1.250 -153 Q N 125.130 -153 Q H 8.060 -153 Q C 180.870 -153 Q CA 57.400 -153 Q HA 4.230 -153 Q CB 30.800 -153 Q HB2 2.140 -153 Q HB3 1.960 -153 Q HG2 2.360 -153 Q HG3 2.360 -153 Q CG 34.500 - -S2 -1 0.84637343385 A -2 0.861472309247 T -3 0.894743455328 K -4 0.915343310008 A -5 0.918870532348 V -6 0.882002078731 A -7 0.836514230807 V -8 0.806397870934 L -9 0.804448968897 K -10 0.803410256584 G -11 0.767596266512 D -12 0.7277336212 G -13 0.726088934413 P -14 0.772528537992 V -15 0.83374841837 Q -16 0.86909197887 G -17 0.868937575084 I -18 0.876804159438 I -19 0.87921851581 N -20 0.898432069787 F -21 0.899114885861 E -22 0.893539414694 Q -23 0.870248963576 K -24 0.828106030323 E -25 0.777594871276 S -26 0.708449572987 N -27 0.699603156102 G -28 0.722309223852 P -29 0.801700047556 V -30 0.853921473373 K -31 0.885316432078 V -32 0.892602672314 W -33 0.886597763451 G -34 0.88961634791 S -35 0.870604580843 I -36 0.847280474461 K -37 0.778661881347 G -38 0.76466290347 L -39 0.764592223254 T -40 0.802741614116 E -41 0.832887399106 G -42 0.862842189921 L -43 0.905384723631 H -44 0.917594866819 G -45 0.920075044994 F -46 0.902170253866 H -47 0.883282652986 V -48 0.858847087882 H -49 0.844836336826 E -50 0.801630013786 E -51 0.768041903637 E -52 0.698333159611 D -53 0.653691813652 N -54 0.618633957932 T -55 0.606872250482 A -56 0.603380885198 G -90 0.785428223059 D -105 0.887092250846 S -127 0.779102755576 G -135 0.849378047721 T -149 0.804017867193 I - -pH -5.00 diff --git a/train_model/shifts/R137_bmr5352.tab b/train_model/shifts/R137_bmr5352.tab deleted file mode 100644 index ad1750b..0000000 --- a/train_model/shifts/R137_bmr5352.tab +++ /dev/null @@ -1,2142 +0,0 @@ -DATA SEQUENCE MIVTDNSIGNHDGYDYEFWKDSGGSGTMILNHGGTFSAQWNNVNNILFRKGKKFNETQTHQQVGNMSINYGANFQPNGNAYLCVYGWTVDPLVEYYIVDSWGNWRPGATPKGTITVDGGTYDIYETLRVNQPSIKGIATFKQYWSVRRSKRTSGTISVSNHFRAWENLGMNMGKMYEVALTVEGYQSSGSANVYSNTLRINGNPLS - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 M HA 4.080 -1 M HB2 2.100 -1 M HB3 1.800 -1 M HG2 2.500 -1 M HG3 2.270 -1 M C 171.390 -1 M CA 55.350 -1 M CB 34.000 -1 M CG 31.230 -2 I H 8.870 -2 I HA 4.720 -2 I HB 1.720 -2 I HG12 1.600 -2 I HG13 1.010 -2 I HG2 0.860 -2 I HD1 0.860 -2 I C 174.610 -2 I CA 61.240 -2 I CB 39.830 -2 I CG1 27.930 -2 I CG2 17.540 -2 I CD1 13.430 -2 I N 127.380 -3 V H 9.310 -3 V HA 4.380 -3 V HB 2.120 -3 V HG1 1.070 -3 V HG2 0.810 -3 V C 175.270 -3 V CA 61.450 -3 V CB 34.750 -3 V CG1 22.620 -3 V CG2 20.820 -3 V N 127.860 -4 T H 8.680 -4 T HA 4.800 -4 T HB 4.680 -4 T HG2 1.220 -4 T C 172.500 -4 T CA 60.730 -4 T CB 70.250 -4 T CG2 21.730 -4 T N 113.950 -5 D H 7.040 -5 D HA 4.530 -5 D HB2 2.570 -5 D HB3 2.490 -5 D C 173.860 -5 D CA 52.320 -5 D CB 44.100 -5 D CG 180.930 -5 D N 119.790 -6 N H 8.380 -6 N HA 4.820 -6 N HB2 2.870 -6 N HB3 2.800 -6 N C 176.170 -6 N CA 54.420 -6 N CB 37.330 -6 N CG 175.510 -6 N N 119.140 -7 S H 8.690 -7 S HA 4.820 -7 S HB2 4.030 -7 S HB3 4.030 -7 S C 171.570 -7 S CA 58.400 -7 S CB 66.170 -7 S N 117.560 -8 I H 8.150 -8 I HA 4.510 -8 I HB 1.670 -8 I HG12 1.530 -8 I HG13 0.920 -8 I HG2 0.840 -8 I HD1 0.840 -8 I C 174.870 -8 I CA 59.630 -8 I CB 42.110 -8 I CG1 27.140 -8 I CG2 17.420 -8 I CD1 13.950 -8 I N 121.160 -9 G H 6.820 -9 G HA2 4.040 -9 G HA3 3.760 -9 G C 170.490 -9 G CA 45.660 -9 G N 109.440 -10 N H 8.820 -10 N HA 5.680 -10 N HB2 2.680 -10 N HB3 2.550 -10 N C 174.110 -10 N CA 52.840 -10 N CB 42.510 -10 N CG 175.910 -10 N N 120.740 -11 H H 9.990 -11 H HA 4.870 -11 H HB2 3.170 -11 H HB3 2.860 -11 H HD2 7.240 -11 H HE1 7.250 -11 H C 173.640 -11 H CA 57.600 -11 H CB 35.760 -11 H CG 135.250 -11 H CD2 117.470 -11 H CE1 138.610 -11 H N 127.680 -11 H ND1 166.640 -12 D H 8.910 -12 D HA 4.240 -12 D HB2 3.290 -12 D HB3 2.320 -12 D C 174.850 -12 D CA 54.540 -12 D CB 39.640 -12 D CG 181.450 -12 D N 127.300 -13 G H 7.630 -13 G HA2 4.280 -13 G HA3 3.670 -13 G C 174.460 -13 G CA 45.560 -13 G N 101.700 -14 Y H 8.190 -14 Y HA 4.590 -14 Y HB2 3.310 -14 Y HB3 2.770 -14 Y C 175.960 -14 Y CA 57.350 -14 Y CB 40.350 -14 Y N 121.000 -15 D H 8.950 -15 D HA 5.350 -15 D HB2 2.940 -15 D HB3 2.230 -15 D C 175.500 -15 D CA 55.300 -15 D CB 41.490 -15 D CG 180.900 -15 D N 124.040 -16 Y H 9.440 -16 Y HA 5.910 -16 Y HB2 3.140 -16 Y HB3 2.600 -16 Y C 174.220 -16 Y CA 54.520 -16 Y CB 43.940 -16 Y N 124.780 -17 E H 8.530 -17 E HA 5.020 -17 E HB2 1.910 -17 E HB3 1.550 -17 E HG2 2.470 -17 E HG3 2.030 -17 E C 173.710 -17 E CA 56.480 -17 E CB 32.640 -17 E CG 35.540 -17 E CD 181.270 -17 E N 120.930 -18 F H 8.970 -18 F HA 5.130 -18 F HB2 3.260 -18 F HB3 3.150 -18 F C 174.930 -18 F CA 55.360 -18 F CB 42.930 -18 F N 129.610 -19 W H 8.520 -19 W HB2 3.100 -19 W HB3 2.870 -19 W HD1 7.400 -19 W HE1 9.900 -19 W C 172.070 -19 W CA 58.280 -19 W CB 32.630 -19 W CG 111.610 -19 W CD1 127.730 -19 W CE2 138.560 -19 W N 131.690 -19 W NE1 129.210 -20 K H 8.510 -20 K HA 4.570 -20 K HB2 1.850 -20 K HB3 1.290 -20 K HG2 1.550 -20 K C 174.730 -20 K CA 54.540 -20 K CB 34.460 -20 K CG 19.830 -20 K CD 28.480 -20 K CE 40.000 -20 K N 125.960 -21 D H 7.560 -21 D HA 4.380 -21 D HB2 3.200 -21 D HB3 2.800 -21 D C 175.640 -21 D CA 51.270 -21 D CB 40.030 -21 D CG 178.680 -21 D N 120.410 -22 S H 7.980 -22 S HA 4.180 -22 S HB2 3.890 -22 S HB3 3.890 -22 S C 175.110 -22 S CA 60.520 -22 S CB 63.260 -22 S N 113.070 -23 G H 8.370 -23 G HA2 4.510 -23 G HA3 3.770 -23 G C 176.190 -23 G CA 44.330 -23 G N 111.420 -24 G H 8.730 -24 G HA2 4.230 -24 G HA3 3.850 -24 G C 173.640 -24 G CA 46.320 -24 G N 113.470 -25 S H 8.660 -25 S HA 4.940 -25 S HB2 4.010 -25 S HB3 3.950 -25 S C 172.380 -25 S CA 56.970 -25 S CB 66.470 -25 S N 112.210 -26 G H 9.050 -26 G HA2 5.340 -26 G HA3 3.990 -26 G C 171.730 -26 G CA 46.360 -26 G N 107.170 -27 T H 9.220 -27 T HA 4.950 -27 T HB 3.920 -27 T HG2 1.140 -27 T C 172.480 -27 T CA 62.210 -27 T CB 72.560 -27 T CG2 22.040 -27 T N 113.970 -28 M H 9.590 -28 M HA 5.420 -28 M HB2 2.350 -28 M HB3 2.240 -28 M HG2 2.570 -28 M HG3 2.380 -28 M C 173.270 -28 M CA 53.920 -28 M CB 37.140 -28 M CG 33.180 -28 M N 129.470 -29 I H 9.160 -29 I HA 4.950 -29 I HB 1.970 -29 I HG12 1.530 -29 I HG13 1.000 -29 I HG2 0.780 -29 I HD1 0.780 -29 I C 175.880 -29 I CA 60.560 -29 I CB 38.120 -29 I CG1 27.650 -29 I CG2 17.300 -29 I CD1 12.960 -29 I N 127.740 -30 L H 8.570 -30 L HA 4.180 -30 L HB2 1.030 -30 L HB3 0.410 -30 L HG 1.190 -30 L HD1 -0.090 -30 L HD2 -0.090 -30 L C 174.390 -30 L CA 54.570 -30 L CB 39.950 -30 L CG 25.820 -30 L CD1 24.660 -30 L CD2 22.970 -30 L N 125.350 -31 N H 7.420 -31 N HA 5.180 -31 N HB2 2.990 -31 N HB3 2.580 -31 N C 173.550 -31 N CA 51.440 -31 N CB 41.750 -31 N CG 176.320 -31 N N 124.340 -32 H H 7.860 -32 H HA 4.610 -32 H HB2 3.300 -32 H HB3 3.300 -32 H HD2 7.400 -32 H HE1 8.680 -32 H C 177.610 -32 H CA 56.500 -32 H CB 29.250 -32 H CG 130.850 -32 H CD2 120.150 -32 H CE1 136.450 -32 H N 111.860 -32 H ND1 180.230 -32 H NE2 173.890 -33 G H 10.880 -33 G HA2 3.900 -33 G HA3 3.900 -33 G C 173.940 -33 G CA 46.800 -33 G N 116.430 -34 G H 9.070 -34 G HA2 3.490 -34 G HA3 2.980 -34 G C 175.720 -34 G CA 44.850 -34 G N 117.350 -35 T H 7.980 -35 T HA 4.810 -35 T HB 4.190 -35 T HG2 1.020 -35 T C 175.100 -35 T CA 63.270 -35 T CB 70.160 -35 T CG2 21.650 -35 T N 111.650 -36 F H 8.000 -36 F HA 5.430 -36 F HB2 3.440 -36 F HB3 3.010 -36 F C 171.870 -36 F CA 57.000 -36 F CB 39.950 -36 F N 113.660 -37 S H 9.570 -37 S HA 5.210 -37 S HB2 4.070 -37 S HB3 3.930 -37 S C 172.520 -37 S CA 56.600 -37 S CB 65.760 -37 S N 114.650 -38 A H 9.430 -38 A HA 5.200 -38 A HB 0.380 -38 A C 175.820 -38 A CA 51.110 -38 A CB 21.160 -38 A N 125.700 -39 Q H 8.690 -39 Q HA 5.020 -39 Q HB2 2.100 -39 Q HB3 2.100 -39 Q HG2 2.390 -39 Q HG3 2.110 -39 Q C 173.750 -39 Q CA 55.310 -39 Q CB 32.120 -39 Q CG 33.860 -39 Q CD 180.110 -39 Q N 121.900 -40 W H 8.980 -40 W HA 5.850 -40 W HB2 3.730 -40 W HB3 3.470 -40 W HD1 7.300 -40 W HE1 9.580 -40 W C 174.300 -40 W CA 56.950 -40 W CB 33.610 -40 W CG 110.810 -40 W CD1 128.790 -40 W CE2 138.880 -40 W N 122.780 -40 W NE1 127.870 -41 N H 9.240 -41 N HA 5.160 -41 N HB2 2.660 -41 N HB3 2.550 -41 N C 172.540 -41 N CA 53.070 -41 N CB 42.080 -41 N CG 175.910 -41 N N 119.820 -42 N H 8.940 -42 N HA 4.240 -42 N HB2 2.990 -42 N HB3 2.700 -42 N C 173.630 -42 N CA 54.130 -42 N CB 37.190 -42 N CG 178.340 -42 N N 121.930 -43 V H 7.490 -43 V HA 4.310 -43 V HB 2.390 -43 V HG1 1.100 -43 V HG2 0.830 -43 V C 176.430 -43 V CA 59.820 -43 V CB 32.130 -43 V CG1 23.740 -43 V CG2 17.520 -43 V N 107.120 -44 N H 9.850 -44 N HA 4.900 -44 N HB2 3.520 -44 N HB3 2.870 -44 N C 174.470 -44 N CA 56.800 -44 N CB 38.560 -44 N CG 177.670 -44 N N 121.340 -45 N H 9.470 -45 N HA 5.350 -45 N HB2 2.840 -45 N HB3 2.760 -45 N C 171.770 -45 N CA 52.930 -45 N CB 42.890 -45 N CG 176.680 -45 N N 118.130 -46 I H 8.160 -46 I HA 5.090 -46 I HB 1.140 -46 I HG2 0.490 -46 I HD1 0.210 -46 I C 171.540 -46 I CA 59.090 -46 I CB 42.440 -46 I CG1 27.160 -46 I CG2 17.680 -46 I CD1 16.030 -46 I N 120.040 -47 L H 9.190 -47 L HA 4.910 -47 L HB2 1.340 -47 L HB3 1.110 -47 L HD1 0.620 -47 L HD2 0.180 -47 L C 174.200 -47 L CA 55.590 -47 L CB 47.190 -47 L CG 28.520 -47 L CD1 26.080 -47 L CD2 25.220 -47 L N 125.290 -48 F H 8.720 -48 F HA 5.080 -48 F HB2 3.050 -48 F HB3 2.880 -48 F C 175.080 -48 F CA 55.350 -48 F CB 42.270 -48 F N 119.410 -49 R H 8.420 -49 R HA 5.430 -49 R HB2 1.700 -49 R HB3 1.700 -49 R HG2 1.610 -49 R HG3 1.250 -49 R HD2 2.900 -49 R HD3 2.650 -49 R C 175.330 -49 R CA 55.150 -49 R CB 35.080 -49 R CG 26.400 -49 R CD 45.960 -49 R N 118.250 -50 K H 8.230 -50 K HA 5.160 -50 K HB2 1.900 -50 K HB3 1.840 -50 K HG2 1.680 -50 K HG3 1.520 -50 K HE2 3.220 -50 K HE3 2.900 -50 K C 176.790 -50 K CA 57.180 -50 K CB 39.390 -50 K CG 29.780 -50 K CD 31.380 -50 K CE 41.980 -50 K N 120.100 -51 G H 9.430 -51 G HA2 4.600 -51 G HA3 4.330 -51 G C 169.120 -51 G CA 46.980 -51 G N 114.060 -52 K H 9.360 -52 K HA 4.990 -52 K HB2 1.450 -52 K HB3 1.340 -52 K HG2 0.420 -52 K HG3 0.290 -52 K HD2 1.680 -52 K HD3 1.680 -52 K HE2 2.760 -52 K HE3 2.520 -52 K C 173.670 -52 K CA 53.970 -52 K CB 36.610 -52 K CG 24.670 -52 K CD 28.240 -52 K CE 42.270 -52 K N 128.120 -53 K H 9.090 -53 K HA 4.730 -53 K HB2 1.540 -53 K HB3 1.380 -53 K HG2 1.060 -53 K HG3 1.060 -53 K HE2 2.840 -53 K HE3 2.840 -53 K C 176.000 -53 K CA 54.220 -53 K CB 34.480 -53 K CG 25.640 -53 K CD 28.890 -53 K CE 43.060 -53 K N 125.720 -54 F H 8.270 -54 F HA 4.820 -54 F HB2 3.430 -54 F HB3 2.420 -54 F C 175.920 -54 F CA 56.210 -54 F CB 42.100 -54 F N 119.310 -55 N H 8.150 -55 N HA 4.810 -55 N HB2 3.320 -55 N HB3 2.800 -55 N C 174.950 -55 N CA 52.700 -55 N CB 37.770 -55 N CG 178.340 -55 N N 117.430 -56 E H 7.410 -56 E HA 3.520 -56 E HB2 2.410 -56 E HB3 2.160 -56 E HG2 2.300 -56 E HG3 2.050 -56 E C 174.790 -56 E CA 57.730 -56 E CB 26.450 -56 E CG 36.710 -56 E CD 182.510 -56 E N 109.110 -57 T H 8.270 -57 T HB 4.250 -57 T HG2 1.130 -57 T C 175.730 -57 T CA 62.100 -57 T CB 72.000 -57 T CG2 20.610 -57 T N 105.270 -58 Q H 9.290 -58 Q HA 5.060 -58 Q HB2 2.080 -58 Q HB3 1.900 -58 Q HG2 2.500 -58 Q HG3 2.080 -58 Q C 175.950 -58 Q CA 54.720 -58 Q CB 34.600 -58 Q CG 34.450 -58 Q CD 180.330 -58 Q N 123.660 -59 T H 8.740 -59 T HA 4.610 -59 T HB 4.460 -59 T HG2 1.190 -59 T C 176.350 -59 T CA 60.760 -59 T CB 70.440 -59 T CG2 21.970 -59 T N 113.740 -60 H H 10.630 -60 H HA 3.940 -60 H HB2 3.260 -60 H HB3 3.160 -60 H HD2 7.230 -60 H HE1 7.470 -60 H C 177.990 -60 H CA 60.530 -60 H CB 30.270 -60 H CG 135.210 -60 H CD2 120.140 -60 H CE1 136.270 -60 H N 121.870 -60 H ND1 248.530 -60 H NE2 167.850 -61 Q H 7.970 -61 Q HA 3.650 -61 Q HB2 1.720 -61 Q HB3 1.720 -61 Q HG2 2.440 -61 Q HG3 2.010 -61 Q C 178.830 -61 Q CA 59.660 -61 Q CB 27.250 -61 Q CG 34.050 -61 Q CD 179.950 -61 Q N 120.100 -62 Q H 7.290 -62 Q HA 3.900 -62 Q HB2 2.350 -62 Q HB3 1.960 -62 Q HG2 2.360 -62 Q HG3 2.360 -62 Q C 178.040 -62 Q CA 57.670 -62 Q CB 28.830 -62 Q CG 34.740 -62 Q CD 180.340 -62 Q N 118.400 -63 V H 7.790 -63 V HA 3.430 -63 V HB 2.110 -63 V HG1 0.920 -63 V HG2 0.510 -63 V C 176.310 -63 V CA 66.570 -63 V CB 32.090 -63 V CG1 22.390 -63 V CG2 22.390 -63 V N 120.420 -64 G H 7.700 -64 G HA2 4.690 -64 G HA3 3.610 -64 G C 172.500 -64 G CA 42.980 -64 G N 103.440 -65 N H 7.860 -65 N HA 4.620 -65 N HB2 2.780 -65 N HB3 2.710 -65 N C 176.140 -65 N CA 53.840 -65 N CB 39.800 -65 N CG 176.470 -65 N N 114.930 -66 M H 9.530 -66 M HA 5.320 -66 M HB2 1.930 -66 M HB3 1.550 -66 M HG2 2.560 -66 M HG3 2.560 -66 M C 175.350 -66 M CA 54.810 -66 M CB 37.810 -66 M CG 33.370 -66 M N 127.010 -67 S H 8.700 -67 S HA 5.090 -67 S HB2 3.710 -67 S HB3 3.710 -67 S C 172.430 -67 S CA 57.100 -67 S CB 65.470 -67 S N 116.310 -68 I H 8.910 -68 I HA 5.390 -68 I HB 1.540 -68 I HG12 1.200 -68 I HG2 1.020 -68 I HD1 1.020 -68 I C 174.370 -68 I CA 59.820 -68 I CB 43.210 -68 I CG1 30.090 -68 I CG2 17.460 -68 I CD1 15.050 -68 I N 125.110 -69 N H 8.660 -69 N HA 5.660 -69 N HB2 2.740 -69 N HB3 2.740 -69 N C 173.800 -69 N CA 52.060 -69 N CB 41.190 -69 N CG 176.520 -69 N N 126.940 -70 Y H 9.470 -70 Y HA 5.240 -70 Y HB2 2.980 -70 Y HB3 2.720 -70 Y C 173.940 -70 Y CA 55.620 -70 Y CB 43.710 -70 Y N 123.770 -71 G H 8.470 -71 G HA2 3.960 -71 G HA3 3.270 -71 G C 170.490 -71 G CA 45.490 -71 G N 109.840 -72 A H 8.920 -72 A HA 5.250 -72 A HB 1.260 -72 A C 176.370 -72 A CA 50.420 -72 A CB 23.340 -72 A N 123.020 -73 N H 9.120 -73 N HA 5.340 -73 N HB2 3.110 -73 N HB3 2.950 -73 N C 174.850 -73 N CA 52.530 -73 N CB 39.430 -73 N CG 176.080 -73 N N 119.710 -74 F H 9.520 -74 F HA 5.080 -74 F HB2 3.290 -74 F HB3 2.880 -74 F C 172.030 -74 F CA 56.730 -74 F CB 42.140 -74 F N 128.990 -75 Q H 8.630 -75 Q C 172.640 -75 Q CA 52.940 -75 Q CB 29.260 -75 Q N 124.930 -76 P HA 4.370 -76 P HB2 2.150 -76 P HB3 1.660 -76 P HG3 1.370 -76 P HD2 3.340 -76 P HD3 3.340 -76 P C 175.420 -76 P CA 63.050 -76 P CB 33.250 -76 P CG 26.720 -76 P CD 48.850 -77 N H 8.890 -77 N HA 5.000 -77 N HB2 2.790 -77 N HB3 2.530 -77 N C 174.170 -77 N CA 52.280 -77 N CB 38.050 -77 N CG 177.320 -77 N N 121.290 -78 G H 8.220 -78 G HA2 4.560 -78 G HA3 3.870 -78 G C 173.340 -78 G CA 44.370 -78 G N 110.110 -79 N H 8.910 -79 N HA 5.150 -79 N HB2 3.850 -79 N HB3 3.250 -79 N C 175.450 -79 N CA 54.460 -79 N CB 38.480 -79 N CG 176.800 -79 N N 123.370 -80 A H 8.270 -80 A HA 5.070 -80 A HB 1.710 -80 A C 175.230 -80 A CA 52.040 -80 A CB 23.680 -80 A N 128.360 -81 Y H 9.360 -81 Y HA 5.950 -81 Y HB2 3.660 -81 Y HB3 3.190 -81 Y C 174.010 -81 Y CA 53.690 -81 Y CB 42.640 -81 Y N 115.020 -82 L H 8.140 -82 L HA 4.960 -82 L HB2 1.290 -82 L HB3 -0.420 -82 L HD1 0.830 -82 L HD2 0.570 -82 L C 175.610 -82 L CA 53.860 -82 L CB 42.590 -82 L CG 27.250 -82 L CD1 27.250 -82 L CD2 22.630 -82 L N 124.160 -83 C H 9.440 -83 C HA 6.000 -83 C HB2 3.250 -83 C HB3 3.080 -83 C C 172.260 -83 C CA 54.310 -83 C CB 33.710 -83 C N 120.820 -84 V H 9.320 -84 V HA 4.760 -84 V HB 1.960 -84 V HG1 0.920 -84 V HG2 0.510 -84 V C 173.220 -84 V CA 62.290 -84 V CB 32.370 -84 V CG1 24.960 -84 V CG2 22.610 -84 V N 119.670 -85 Y H 8.930 -85 Y HA 5.220 -85 Y HB2 2.850 -85 Y HB3 2.710 -85 Y C 173.170 -85 Y CA 54.660 -85 Y CB 43.710 -85 Y N 130.220 -86 G H 5.660 -86 G HA2 3.790 -86 G HA3 2.930 -86 G C 169.300 -86 G CA 44.690 -86 G N 109.120 -87 W H 6.800 -87 W HA 6.120 -87 W HB2 3.160 -87 W HB3 2.660 -87 W HD1 6.760 -87 W HE1 9.240 -87 W C 178.310 -87 W CA 54.760 -87 W CB 35.570 -87 W CG 111.840 -87 W CD1 125.250 -87 W CE2 138.230 -87 W N 111.300 -87 W NE1 129.830 -88 T H 9.680 -88 T HA 5.320 -88 T HB 3.970 -88 T HG2 1.090 -88 T C 172.310 -88 T CA 60.470 -88 T CB 71.440 -88 T CG2 21.270 -88 T N 112.450 -89 V H 8.920 -89 V HA 4.260 -89 V HB 1.930 -89 V HG1 0.780 -89 V HG2 0.780 -89 V C 175.080 -89 V CA 60.310 -89 V CB 34.400 -89 V CG1 21.580 -89 V CG2 19.350 -89 V N 112.250 -90 D H 8.420 -90 D HA 4.260 -90 D HB2 3.000 -90 D HB3 2.580 -90 D C 173.500 -90 D CA 54.950 -90 D CB 39.980 -90 D CG 181.370 -90 D N 118.290 -91 P HA 4.430 -91 P HB2 2.250 -91 P HB3 1.910 -91 P HG2 1.700 -91 P HG3 1.540 -91 P HD2 3.280 -91 P HD3 3.120 -91 P C 175.120 -91 P CA 62.550 -91 P CB 34.950 -91 P CG 23.990 -91 P CD 50.880 -92 L H 8.100 -92 L HA 5.060 -92 L HB2 2.100 -92 L HB3 1.480 -92 L HD1 0.870 -92 L HD2 0.740 -92 L C 174.950 -92 L CA 54.670 -92 L CB 42.250 -92 L CG 26.850 -92 L CD1 26.070 -92 L CD2 24.350 -92 L N 121.440 -93 V H 8.130 -93 V HA 4.550 -93 V HB 2.010 -93 V HG1 0.440 -93 V HG2 -0.230 -93 V C 173.220 -93 V CA 60.830 -93 V CB 36.630 -93 V CG1 21.200 -93 V CG2 19.490 -93 V N 130.430 -94 E H 7.990 -94 E HB2 3.410 -94 E HB3 1.520 -94 E HG2 1.080 -94 E HG3 0.220 -94 E C 173.940 -94 E CA 53.420 -94 E CB 32.230 -94 E CG 35.820 -94 E CD 182.690 -94 E N 129.830 -95 Y H 7.650 -95 Y HA 5.540 -95 Y HB2 3.390 -95 Y HB3 1.940 -95 Y C 170.980 -95 Y CA 54.650 -95 Y CB 42.620 -95 Y N 123.190 -96 Y H 8.300 -96 Y HA 5.250 -96 Y HB2 2.470 -96 Y HB3 2.190 -96 Y C 176.770 -96 Y CA 57.070 -96 Y CB 45.920 -96 Y N 113.880 -97 I H 9.680 -97 I HA 5.040 -97 I HB 1.590 -97 I HG2 0.420 -97 I HD1 0.120 -97 I C 176.140 -97 I CA 60.920 -97 I CB 39.540 -97 I CG1 27.010 -97 I CG2 16.350 -97 I CD1 15.130 -97 I N 121.660 -98 V H 9.950 -98 V HA 4.410 -98 V HB 2.580 -98 V HG1 1.420 -98 V HG2 1.180 -98 V C 174.330 -98 V CA 62.960 -98 V CB 33.920 -98 V CG1 22.840 -98 V CG2 21.710 -98 V N 125.700 -99 D H 8.200 -99 D HA 5.660 -99 D HB2 3.250 -99 D HB3 2.270 -99 D C 175.710 -99 D CA 54.790 -99 D CB 42.980 -99 D CG 179.480 -99 D N 128.880 -100 S H 8.160 -100 S HA 4.430 -100 S HB2 4.340 -100 S HB3 3.400 -100 S C 172.950 -100 S CA 57.180 -100 S CB 63.430 -100 S N 107.570 -101 W H 7.620 -101 W HA 6.540 -101 W HB2 3.930 -101 W HB3 3.750 -101 W HD1 6.870 -101 W HE1 10.390 -101 W C 174.990 -101 W CA 56.270 -101 W CB 29.910 -101 W CG 110.220 -101 W CD1 127.380 -101 W CE2 137.930 -101 W N 120.140 -101 W NE1 131.440 -102 G H 9.390 -102 G HA2 4.670 -102 G HA3 4.530 -102 G C 174.100 -102 G CA 45.180 -102 G N 110.360 -103 N H 8.230 -103 N HA 4.780 -103 N HB2 3.180 -103 N HB3 2.950 -103 N C 175.520 -103 N CA 54.070 -103 N CB 37.810 -103 N CG 176.400 -103 N N 123.990 -104 W H 8.420 -104 W HA 4.860 -104 W HB2 3.200 -104 W HB3 3.010 -104 W HD1 7.290 -104 W HE1 9.890 -104 W C 173.490 -104 W CA 57.340 -104 W CB 30.540 -104 W CG 110.810 -104 W CD1 127.430 -104 W CE2 138.560 -104 W N 121.960 -104 W NE1 130.130 -105 R H 8.040 -105 R HA 2.790 -105 R C 171.620 -105 R CA 52.220 -105 R CB 30.250 -105 R N 132.610 -107 P HA 3.340 -107 P HB2 0.980 -107 P HB3 -1.070 -107 P HG2 -0.020 -107 P HG3 -0.330 -107 P HD2 1.750 -107 P HD3 1.750 -107 P C 175.860 -107 P CA 62.750 -107 P CB 30.850 -107 P CG 22.850 -107 P CD 46.280 -108 G H 7.880 -108 G HA2 4.030 -108 G HA3 3.660 -108 G C 172.750 -108 G CA 46.320 -108 G N 113.200 -109 A H 6.190 -109 A HA 4.720 -109 A HB 1.250 -109 A C 175.210 -109 A CA 50.360 -109 A CB 21.810 -109 A N 120.100 -110 T H 8.490 -110 T HA 5.000 -110 T C 172.860 -110 T CA 60.350 -110 T CB 69.800 -110 T N 117.330 -111 P HA 4.090 -111 P HB2 1.840 -111 P HB3 1.650 -111 P HG2 2.040 -111 P HD2 3.840 -111 P HD3 3.840 -111 P C 177.270 -111 P CA 63.150 -111 P CB 32.350 -111 P CG 27.000 -111 P CD 51.050 -112 K H 9.260 -112 K HA 4.480 -112 K HB2 1.760 -112 K HB3 1.610 -112 K HD2 2.230 -112 K HD3 1.960 -112 K HE2 3.000 -112 K HE3 3.000 -112 K C 175.880 -112 K CA 55.290 -112 K CB 34.110 -112 K CG 23.990 -112 K CD 29.410 -112 K CE 41.520 -112 K N 119.490 -113 G H 7.350 -113 G HA2 4.150 -113 G HA3 4.150 -113 G C 171.120 -113 G CA 44.960 -113 G N 104.270 -114 T H 8.310 -114 T HA 5.580 -114 T HB 3.960 -114 T HG2 1.190 -114 T C 173.410 -114 T CA 60.310 -114 T CB 73.580 -114 T CG2 22.130 -114 T N 111.050 -115 I H 9.060 -115 I HA 4.690 -115 I HB 1.750 -115 I HG12 1.460 -115 I HG13 0.760 -115 I HG2 0.890 -115 I HD1 0.290 -115 I C 173.300 -115 I CA 59.750 -115 I CB 40.840 -115 I CG1 27.880 -115 I CG2 16.430 -115 I CD1 13.410 -115 I N 118.060 -116 T H 8.700 -116 T HA 5.530 -116 T HB 4.010 -116 T HG2 1.160 -116 T C 173.560 -116 T CA 61.330 -116 T CB 69.600 -116 T CG2 20.780 -116 T N 125.520 -117 V H 9.150 -117 V HA 4.390 -117 V HB 1.880 -117 V HG1 0.890 -117 V HG2 0.530 -117 V C 172.770 -117 V CA 60.560 -117 V CB 33.150 -117 V CG1 21.200 -117 V CG2 19.050 -117 V N 127.520 -118 D H 9.070 -118 D HA 4.420 -118 D HB2 3.420 -118 D HB3 3.130 -118 D C 177.400 -118 D CA 55.550 -118 D CB 40.580 -118 D CG 181.200 -118 D N 121.690 -119 G H 8.910 -119 G HA2 4.200 -119 G HA3 3.780 -119 G C 174.070 -119 G CA 45.890 -119 G N 104.720 -120 G H 8.140 -120 G HA2 4.740 -120 G HA3 3.610 -120 G C 170.920 -120 G CA 43.900 -120 G N 108.930 -121 T H 8.300 -121 T HA 5.160 -121 T HB 3.790 -121 T HG2 1.100 -121 T C 172.280 -121 T CA 62.550 -121 T CB 70.660 -121 T CG2 21.260 -121 T N 115.340 -122 Y H 9.740 -122 Y HA 5.180 -122 Y HB2 3.310 -122 Y HB3 2.730 -122 Y C 176.020 -122 Y CA 55.690 -122 Y CB 39.380 -122 Y N 124.900 -123 D H 8.480 -123 D HA 5.160 -123 D HB2 2.620 -123 D HB3 2.040 -123 D C 174.380 -123 D CA 54.660 -123 D CB 45.460 -123 D CG 180.170 -123 D N 120.980 -124 I H 8.230 -124 I HA 5.590 -124 I HB 1.070 -124 I HG12 1.480 -124 I HG2 0.930 -124 I HD1 0.800 -124 I C 174.890 -124 I CA 59.710 -124 I CB 40.080 -124 I CG1 27.640 -124 I CG2 18.700 -124 I CD1 14.560 -124 I N 122.330 -125 Y H 9.390 -125 Y HA 4.910 -125 Y HB2 2.670 -125 Y HB3 2.410 -125 Y C 172.980 -125 Y CA 55.190 -125 Y CB 42.320 -125 Y N 122.550 -126 E H 9.010 -126 E HA 5.790 -126 E HB2 2.020 -126 E HB3 2.020 -126 E HG2 2.500 -126 E HG3 2.220 -126 E C 175.400 -126 E CA 55.040 -126 E CB 34.190 -126 E CG 36.490 -126 E CD 182.170 -126 E N 121.390 -127 T H 9.590 -127 T HA 4.850 -127 T HB 4.530 -127 T HG2 1.000 -127 T C 172.850 -127 T CA 60.250 -127 T CB 71.320 -127 T CG2 22.010 -127 T N 117.930 -128 L H 8.510 -128 L HA 4.860 -128 L HB2 1.710 -128 L HB3 1.390 -128 L HG 0.970 -128 L HD1 0.790 -128 L HD2 0.790 -128 L C 175.800 -128 L CA 54.460 -128 L CB 45.520 -128 L CG 27.050 -128 L CD1 25.580 -128 L CD2 23.130 -128 L N 122.290 -129 R H 8.720 -129 R HA 4.380 -129 R HB2 0.670 -129 R HB3 0.290 -129 R HG2 1.360 -129 R HG3 1.130 -129 R HD2 3.100 -129 R C 173.470 -129 R CA 52.850 -129 R CB 29.830 -129 R CG 25.430 -129 R CD 42.160 -129 R N 126.840 -130 V H 8.430 -130 V HA 4.330 -130 V HB 1.890 -130 V HG1 0.880 -130 V HG2 0.880 -130 V C 175.640 -130 V CA 61.330 -130 V CB 32.820 -130 V CG1 20.810 -130 V CG2 20.810 -130 V N 122.090 -131 N H 8.190 -131 N HA 3.910 -131 N HB2 2.780 -131 N HB3 2.740 -131 N C 173.560 -131 N CA 54.320 -131 N CB 37.120 -131 N CG 177.440 -131 N N 127.530 -132 Q H 8.860 -132 Q HA 5.020 -132 Q C 173.350 -132 Q CA 52.280 -132 Q CB 30.300 -132 Q N 117.250 -133 P HA 4.160 -133 P HB2 2.330 -133 P HB3 1.850 -133 P HG2 2.250 -133 P HG3 1.990 -133 P HD2 3.830 -133 P HD3 3.830 -133 P C 174.940 -133 P CA 64.350 -133 P CB 32.150 -133 P CG 27.910 -133 P CD 50.830 -134 S H 7.520 -134 S HA 4.590 -134 S C 175.370 -134 S CA 56.760 -134 S CB 69.750 -134 S N 117.480 -135 I H 4.230 -135 I HA 3.550 -135 I HB 0.840 -135 I HG2 -0.500 -135 I HD1 -0.830 -135 I C 175.740 -135 I CA 62.950 -135 I CB 36.500 -135 I CG1 24.490 -135 I CG2 16.060 -135 I CD1 12.100 -135 I N 109.150 -136 K H 8.010 -136 K HA 4.480 -136 K HB2 1.920 -136 K HB3 1.190 -136 K HG2 0.650 -136 K HG3 0.650 -136 K HD2 1.410 -136 K HD3 1.300 -136 K HE2 2.780 -136 K HE3 2.260 -136 K C 175.820 -136 K CA 52.630 -136 K CB 31.430 -136 K CG 24.210 -136 K CD 27.890 -136 K CE 42.290 -136 K N 120.410 -137 G H 7.130 -137 G HA2 4.280 -137 G HA3 3.770 -137 G C 174.640 -137 G CA 43.750 -137 G N 108.750 -138 I H 8.560 -138 I HA 3.990 -138 I HB 1.830 -138 I HG12 1.480 -138 I HG13 1.310 -138 I HG2 0.700 -138 I HD1 0.590 -138 I C 176.980 -138 I CA 61.210 -138 I CB 34.880 -138 I CG1 26.880 -138 I CG2 16.740 -138 I CD1 10.000 -138 I N 123.620 -139 A H 9.190 -139 A HA 4.840 -139 A HB 1.290 -139 A C 175.140 -139 A CA 51.680 -139 A CB 22.950 -139 A N 132.260 -140 T H 8.270 -140 T HA 5.540 -140 T HB 4.060 -140 T HG2 1.330 -140 T C 174.060 -140 T CA 61.240 -140 T CB 70.520 -140 T CG2 21.590 -140 T N 117.250 -141 F H 8.830 -141 F HA 5.110 -141 F HB2 3.180 -141 F HB3 3.080 -141 F C 172.730 -141 F CA 55.280 -141 F CB 40.020 -141 F N 123.690 -142 K H 7.540 -142 K HA 4.930 -142 K HB2 1.910 -142 K HB3 1.680 -142 K HG2 1.570 -142 K HG3 1.570 -142 K HD2 1.570 -142 K HE2 3.050 -142 K HE3 3.050 -142 K C 175.020 -142 K CA 55.170 -142 K CB 36.050 -142 K CG 25.950 -142 K CD 29.780 -142 K CE 42.360 -142 K N 118.370 -143 Q H 8.490 -143 Q HA 5.860 -143 Q HB2 2.450 -143 Q HB3 1.470 -143 Q HG2 2.390 -143 Q HG3 1.990 -143 Q C 175.710 -143 Q CA 52.820 -143 Q CB 32.010 -143 Q CG 34.390 -143 Q CD 181.200 -143 Q NE2 115.500 -144 Y H 7.730 -144 Y HA 5.190 -144 Y HB2 1.830 -144 Y HB3 1.200 -144 Y C 173.940 -144 Y CA 51.610 -144 Y CB 37.630 -144 Y N 122.920 -145 W H 8.560 -145 W HA 5.870 -145 W HB2 3.110 -145 W HB3 3.080 -145 W HD1 6.730 -145 W HE1 9.650 -145 W C 177.500 -145 W CA 55.430 -145 W CB 33.180 -145 W CG 110.190 -145 W CD1 125.070 -145 W CE2 138.080 -145 W N 116.850 -145 W NE1 131.880 -146 S H 9.480 -146 S HA 5.950 -146 S HB2 3.980 -146 S HB3 3.980 -146 S C 175.300 -146 S CA 58.090 -146 S CB 67.030 -146 S N 119.560 -147 V H 10.240 -147 V HA 5.120 -147 V HB 2.150 -147 V HG1 0.970 -147 V HG2 0.780 -147 V C 175.520 -147 V CA 61.610 -147 V CB 35.000 -147 V CG1 20.920 -147 V CG2 20.920 -147 V N 123.470 -148 R H 9.180 -148 R HA 3.600 -148 R HB2 2.200 -148 R HB3 2.070 -148 R C 177.400 -148 R CA 58.510 -148 R CB 30.530 -148 R CG 31.750 -148 R CD 43.960 -149 R H 8.510 -149 R HA 4.220 -149 R HB2 1.950 -149 R HB3 1.950 -149 R HG2 1.760 -149 R HG3 1.630 -149 R HD2 3.160 -149 R HD3 2.990 -149 R C 176.460 -149 R CA 58.550 -149 R CB 30.550 -149 R CG 29.570 -149 R CD 43.610 -149 R N 120.630 -150 S H 7.650 -150 S HA 4.870 -150 S C 173.190 -150 S CA 56.400 -150 S CB 65.030 -150 S N 111.510 -151 K HA 4.480 -151 K HB2 1.780 -151 K HB3 1.500 -151 K HG2 0.700 -151 K HG3 -0.470 -151 K HE2 2.540 -151 K HE3 2.540 -151 K C 178.050 -151 K CA 57.610 -151 K CB 34.230 -151 K CG 25.440 -151 K CD 29.350 -151 K CE 41.880 -152 R H 9.050 -152 R HA 4.790 -152 R HB2 1.920 -152 R HB3 1.920 -152 R HG3 1.620 -152 R HD2 3.720 -152 R HD3 3.010 -152 R C 173.430 -152 R CA 56.150 -152 R CB 33.920 -152 R CG 27.120 -152 R CD 43.900 -152 R N 121.040 -153 T H 8.500 -153 T HA 5.120 -153 T HB 5.000 -153 T HG2 1.370 -153 T C 172.840 -153 T CA 60.500 -153 T CB 68.840 -153 T CG2 21.980 -153 T N 105.740 -154 S H 7.170 -154 S HA 3.990 -154 S HB2 3.850 -154 S HB3 3.690 -154 S C 172.320 -154 S CA 57.490 -154 S CB 64.690 -154 S N 111.940 -155 G H 7.720 -155 G HA2 4.480 -155 G HA3 3.760 -155 G C 170.880 -155 G CA 43.860 -155 G N 105.800 -156 T H 8.480 -156 T HA 5.500 -156 T HB 4.010 -156 T HG2 1.140 -156 T C 174.360 -156 T CA 61.370 -156 T CB 71.400 -156 T CG2 21.660 -156 T N 117.680 -157 I H 9.850 -157 I HA 4.580 -157 I HB 1.580 -157 I HG12 1.030 -157 I HG13 0.420 -157 I HG2 0.800 -157 I HD1 0.580 -157 I C 176.540 -157 I CA 60.020 -157 I CB 40.270 -157 I CG1 27.990 -157 I CG2 16.950 -157 I CD1 13.730 -157 I N 126.280 -158 S H 11.220 -158 S HA 4.460 -158 S HB2 4.090 -158 S HB3 3.950 -158 S C 175.080 -158 S CA 56.810 -158 S CB 59.270 -158 S N 131.310 -159 V H 7.450 -159 V HA 2.770 -159 V HB 1.530 -159 V HG1 0.840 -159 V HG2 -0.020 -159 V C 176.470 -159 V CA 66.450 -159 V CB 31.780 -159 V CG1 22.310 -159 V CG2 21.640 -159 V N 125.220 -160 S H 7.500 -160 S HA 3.930 -160 S HB2 3.550 -160 S HB3 3.550 -160 S C 174.220 -160 S CA 64.070 -160 S CB 61.970 -160 S N 110.990 -161 N H 7.430 -161 N HA 4.100 -161 N HB2 2.690 -161 N HB3 2.370 -161 N C 178.500 -161 N CA 56.490 -161 N CB 36.720 -161 N CG 175.420 -161 N N 118.760 -162 H H 6.900 -162 H HA 3.320 -162 H HB2 2.460 -162 H HB3 1.650 -162 H HD2 6.420 -162 H HE1 5.480 -162 H C 175.060 -162 H CA 60.700 -162 H CB 29.920 -162 H CG 137.360 -162 H CD2 115.810 -162 H CE1 136.620 -162 H N 120.810 -162 H NE2 169.460 -163 F H 6.730 -163 F HA 3.860 -163 F HB2 2.370 -163 F HB3 1.980 -163 F C 178.110 -163 F CA 56.350 -163 F CB 34.850 -163 F N 115.310 -164 R H 7.810 -164 R HA 4.260 -164 R HB2 1.800 -164 R HB3 1.800 -164 R HG2 1.930 -164 R HD2 3.360 -164 R HD3 3.200 -164 R C 178.780 -164 R CA 59.090 -164 R CB 30.730 -164 R CG 28.430 -164 R CD 43.430 -164 R N 115.100 -165 A H 7.430 -165 A HA 4.100 -165 A HB 1.390 -165 A C 180.740 -165 A CA 54.860 -165 A CB 18.350 -165 A N 122.940 -166 W H 8.580 -166 W HA 4.690 -166 W HB2 3.570 -166 W HB3 3.160 -166 W HD1 6.640 -166 W HE1 9.670 -166 W C 179.970 -166 W CA 57.670 -166 W CB 27.000 -166 W CG 112.200 -166 W CD1 122.690 -166 W CE2 139.560 -166 W N 120.310 -166 W NE1 125.620 -167 E H 8.580 -167 E HA 3.780 -167 E HB2 2.310 -167 E HB3 2.020 -167 E HG2 2.990 -167 E HG3 2.470 -167 E C 181.230 -167 E CA 60.700 -167 E CB 29.190 -167 E CG 38.630 -167 E CD 185.120 -167 E N 120.040 -168 N H 8.320 -168 N HA 4.600 -168 N HB2 2.940 -168 N HB3 2.940 -168 N C 176.480 -168 N CA 55.530 -168 N CB 38.500 -168 N CG 176.230 -168 N N 119.570 -169 L H 7.580 -169 L HA 4.480 -169 L HB2 2.050 -169 L HB3 1.640 -169 L HG 1.890 -169 L HD1 0.920 -169 L HD2 0.920 -169 L C 177.070 -169 L CA 54.470 -169 L CB 42.500 -169 L CG 26.650 -169 L CD1 26.650 -169 L CD2 22.760 -169 L N 119.350 -170 G H 7.900 -170 G HA2 4.190 -170 G HA3 3.730 -170 G C 173.960 -170 G CA 45.310 -170 G N 107.670 -171 M H 7.800 -171 M HA 4.080 -171 M HB2 1.480 -171 M HB3 0.350 -171 M HG2 2.120 -171 M HG3 1.610 -171 M C 172.570 -171 M CA 54.010 -171 M CB 30.570 -171 M CG 28.480 -171 M N 123.440 -172 N H 7.540 -172 N HA 4.550 -172 N HB2 2.750 -172 N HB3 2.700 -172 N C 176.130 -172 N CA 54.530 -172 N CB 38.550 -172 N CG 176.740 -172 N N 115.250 -173 M H 9.180 -173 M HA 4.600 -173 M HB2 2.190 -173 M HB3 2.190 -173 M HG2 2.530 -173 M HG3 2.530 -173 M C 176.270 -173 M CA 54.750 -173 M CB 37.060 -173 M CG 33.010 -173 M N 121.970 -174 G H 7.250 -174 G HA2 4.520 -174 G HA3 3.720 -174 G C 173.340 -174 G CA 43.710 -174 G N 106.190 -175 K H 8.970 -175 K HA 4.030 -175 K HB2 1.420 -175 K HB3 1.200 -175 K HD2 1.580 -175 K HE2 3.000 -175 K HE3 3.000 -175 K C 178.030 -175 K CA 55.240 -175 K CB 31.880 -175 K CG 25.550 -175 K CD 28.360 -175 K CE 42.170 -175 K N 119.530 -176 M H 9.100 -176 M HA 4.300 -176 M HB2 1.470 -176 M HB3 1.470 -176 M HG2 2.330 -176 M HG3 2.060 -176 M C 177.030 -176 M CA 55.530 -176 M CB 30.240 -176 M CG 31.170 -176 M N 117.960 -177 Y H 8.670 -177 Y HA 4.950 -177 Y HB2 2.970 -177 Y HB3 2.670 -177 Y C 175.180 -177 Y CA 58.730 -177 Y CB 41.070 -177 Y N 120.660 -178 E H 8.110 -178 E HA 5.590 -178 E HB2 2.160 -178 E HB3 1.940 -178 E HG2 2.550 -178 E HG3 2.230 -178 E C 175.460 -178 E CA 56.480 -178 E CB 35.270 -178 E CG 35.260 -178 E N 117.360 -179 V H 8.920 -179 V HA 4.850 -179 V HB 2.330 -179 V HG1 1.280 -179 V HG2 1.280 -179 V C 173.540 -179 V CA 62.280 -179 V CB 35.610 -179 V CG1 22.110 -179 V CG2 20.280 -179 V N 126.020 -180 A H 9.440 -180 A HA 4.890 -180 A HB 1.350 -180 A C 176.720 -180 A CA 52.950 -180 A CB 22.220 -180 A N 127.390 -181 L H 8.630 -181 L HA 4.790 -181 L HB2 2.360 -181 L HB3 1.600 -181 L HD1 0.720 -181 L HD2 0.540 -181 L C 175.790 -181 L CA 56.010 -181 L CB 41.280 -181 L CG 27.640 -181 L CD1 25.670 -181 L CD2 22.670 -181 L N 129.980 -182 T H 9.730 -182 T HA 5.530 -182 T HB 4.130 -182 T HG2 0.670 -182 T C 172.920 -182 T CA 62.410 -182 T CB 72.640 -182 T CG2 19.920 -182 T N 124.510 -183 V H 9.050 -183 V HA 4.980 -183 V HB 1.990 -183 V HG1 0.940 -183 V HG2 0.720 -183 V C 174.290 -183 V CA 60.800 -183 V CB 34.730 -183 V CG1 21.220 -183 V CG2 21.220 -183 V N 124.370 -184 E H 8.670 -184 E HA 5.300 -184 E HB2 1.760 -184 E HB3 1.690 -184 E HG2 2.420 -184 E HG3 1.850 -184 E C 174.440 -184 E CA 52.520 -184 E CB 31.610 -184 E CG 32.900 -184 E CD 178.070 -184 E N 127.480 -185 G H 8.600 -185 G HA2 4.530 -185 G HA3 2.530 -185 G C 171.640 -185 G CA 43.230 -185 G N 110.030 -186 Y H 7.880 -186 Y HA 5.470 -186 Y HB2 2.750 -186 Y HB3 2.750 -186 Y C 174.280 -186 Y CA 56.140 -186 Y CB 40.870 -186 Y N 123.500 -187 Q H 9.330 -187 Q HA 4.530 -187 Q HB2 2.060 -187 Q HB3 1.910 -187 Q HG2 2.200 -187 Q HG3 1.790 -187 Q C 176.580 -187 Q CA 56.170 -187 Q CB 25.660 -187 Q CG 34.050 -187 Q CD 180.810 -187 Q N 122.930 -188 S H 7.120 -188 S HA 5.220 -188 S HB2 4.430 -188 S HB3 4.320 -188 S C 172.340 -188 S CA 56.760 -188 S CB 67.330 -188 S N 108.180 -189 S H 7.760 -189 S HA 4.730 -189 S HB2 4.120 -189 S HB3 3.570 -189 S C 171.330 -189 S CA 56.300 -189 S CB 66.610 -189 S N 111.210 -190 G H 7.730 -190 G HA2 3.420 -190 G HA3 3.090 -190 G C 169.850 -190 G CA 44.820 -190 G N 106.850 -191 S H 6.870 -191 S HA 4.960 -191 S HB2 3.790 -191 S HB3 3.790 -191 S C 172.690 -191 S CA 56.980 -191 S CB 66.230 -191 S N 110.740 -192 A H 9.370 -192 A HA 5.390 -192 A HB 1.700 -192 A C 175.110 -192 A CA 51.550 -192 A CB 23.380 -192 A N 120.900 -193 N H 9.170 -193 N HA 5.040 -193 N HB2 3.140 -193 N HB3 2.970 -193 N C 174.560 -193 N CA 52.740 -193 N CB 39.920 -193 N CG 176.080 -193 N N 120.580 -194 V H 8.950 -194 V HA 4.030 -194 V HB 1.450 -194 V HG1 0.700 -194 V HG2 0.190 -194 V C 173.810 -194 V CA 62.250 -194 V CB 29.630 -194 V CG1 22.260 -194 V CG2 19.550 -194 V N 128.600 -195 Y H 7.110 -195 Y HA 4.600 -195 Y HB2 3.380 -195 Y HB3 2.650 -195 Y C 175.540 -195 Y CA 56.690 -195 Y CB 37.560 -195 Y N 123.350 -196 S H 7.650 -196 S HA 4.500 -196 S HB2 3.810 -196 S HB3 3.290 -196 S C 173.420 -196 S CA 57.050 -196 S CB 63.550 -196 S N 119.040 -197 N H 8.850 -197 N HA 5.020 -197 N HB2 2.880 -197 N HB3 2.020 -197 N C 173.300 -197 N CA 54.420 -197 N CB 38.680 -197 N CG 175.270 -197 N N 125.750 -198 T H 9.260 -198 T HA 5.080 -198 T HB 4.080 -198 T HG2 1.330 -198 T C 173.470 -198 T CA 61.480 -198 T CB 71.140 -198 T CG2 21.320 -198 T N 122.370 -199 L H 8.800 -199 L HA 5.060 -199 L HB2 1.930 -199 L HB3 1.870 -199 L HG 1.520 -199 L HD1 0.950 -199 L HD2 0.950 -199 L C 174.090 -199 L CA 54.280 -199 L CB 42.710 -199 L CG 27.750 -199 L CD1 27.380 -199 L CD2 23.150 -199 L N 131.910 -200 R H 9.230 -200 R HA 4.930 -200 R HB2 1.680 -200 R HB3 1.130 -200 R HG3 1.010 -200 R HD2 3.120 -200 R HD3 2.970 -200 R C 175.490 -200 R CA 54.450 -200 R CB 33.250 -200 R CG 29.190 -200 R CD 43.300 -200 R N 124.620 -201 I H 8.160 -201 I HA 4.700 -201 I HB 1.820 -201 I HG12 1.570 -201 I HG2 0.950 -201 I HD1 0.820 -201 I C 177.360 -201 I CA 60.320 -201 I CB 39.170 -201 I CG1 27.720 -201 I CG2 18.230 -201 I CD1 13.050 -201 I N 120.820 -202 N H 10.190 -202 N HA 4.570 -202 N HB2 3.170 -202 N HB3 3.120 -202 N C 175.200 -202 N CA 54.450 -202 N CB 37.140 -202 N CG 178.170 -202 N N 127.340 -203 G H 8.880 -203 G HA2 4.320 -203 G HA3 3.550 -203 G C 173.530 -203 G CA 45.130 -203 G N 101.970 -204 N H 7.850 -204 N HA 5.410 -204 N HB2 2.930 -204 N HB3 2.850 -204 N C 173.350 -204 N CA 50.270 -204 N CB 39.490 -204 N CG 176.170 -204 N N 120.510 -205 P HA 4.960 -205 P HB2 2.190 -205 P HB3 2.190 -205 P HG3 1.970 -205 P HD2 4.120 -205 P HD3 3.950 -205 P C 176.870 -205 P CA 62.350 -205 P CB 32.350 -205 P CG 27.150 -205 P CD 51.230 -206 L H 8.110 -206 L HA 4.150 -206 L HB2 1.440 -206 L HB3 1.320 -206 L HD1 0.610 -206 L HD2 0.390 -206 L C 176.800 -206 L CA 56.620 -206 L CB 42.070 -206 L CG 26.650 -206 L CD1 26.680 -206 L CD2 24.330 -206 L N 122.650 -207 S H 7.830 -207 S HA 4.340 -207 S C 177.640 -207 S CA 59.500 -207 S CB 65.360 -207 S N 121.340 - -S2 -1 0.730445907207 M -2 0.739519911076 I -3 0.751025032366 V -4 0.770675836992 T -5 0.784386865867 D -6 0.800812644034 N -7 0.819092919444 S -8 0.838077565288 I -9 0.858830601581 G -10 0.86545778977 N -11 0.861373156294 H -12 0.82302132891 D -13 0.796010427899 G -14 0.810113257744 Y -15 0.862386818251 D -16 0.911734418004 Y -17 0.913709157018 E -18 0.906714430873 F -19 0.886710177688 W -20 0.853540812568 K -21 0.815031753093 D -22 0.790340055743 S -23 0.798909620701 G -24 0.825917256654 G -25 0.859826058606 S -26 0.884915296231 G -27 0.898476936056 T -28 0.901663121396 M -29 0.887396705433 I -30 0.872122705917 L -31 0.861721167507 N -32 0.862789484782 H -33 0.858267360102 G -34 0.866332670867 G -35 0.874257794779 T -36 0.898987211338 F -37 0.904388957148 S -38 0.907471036386 A -39 0.896350284564 Q -40 0.88615091441 W -41 0.87190916528 N -42 0.863357574605 N -43 0.86651974337 V -44 0.882829467833 N -45 0.902115714004 N -46 0.910845431304 I -47 0.905383079577 L -48 0.894443759256 F -49 0.892512317281 R -50 0.899472303396 K -51 0.910361233282 G -52 0.901294365159 K -53 0.848800117072 K -54 0.825157557221 F -55 0.820732519708 N -56 0.861464332689 E -57 0.862009041238 T -58 0.874440135104 Q -59 0.883745026098 T -60 0.91488277178 H -61 0.916278033211 Q -62 0.907441270685 Q -63 0.884693567156 V -64 0.872504765408 G -65 0.858992917615 N -66 0.87325526571 M -67 0.884405989745 S -68 0.907254883963 I -69 0.901261678067 N -70 0.900284012065 Y -71 0.879373716253 G -72 0.881508499485 A -73 0.866476570358 N -74 0.858346293764 F -75 0.804205886403 Q -76 0.771852264228 P -77 0.759577443416 N -78 0.790442850287 G -79 0.84328661631 N -80 0.88751128231 A -81 0.924897634087 Y -82 0.924565880454 L -83 0.929634909768 C -84 0.922102475463 V -85 0.929230047193 Y -86 0.92802759505 G -87 0.931509926648 W -88 0.920421975826 T -89 0.898358828737 V -90 0.876554140743 D -91 0.865831980047 P -92 0.877339397975 L -93 0.900103270746 V -94 0.92000982767 E -95 0.926202811738 Y -96 0.909152519947 Y -97 0.892215543845 I -98 0.874282513736 V -99 0.882673245478 D -100 0.885647917899 S -101 0.890876697323 W -102 0.856599175794 G -103 0.853765426113 N -104 0.866254236476 W -105 0.913885699999 R -119 0.659578991999 G -148 0.896393513115 R -188 0.935733813959 S - -pH -5.30 diff --git a/train_model/shifts/R138_bmr4717.tab b/train_model/shifts/R138_bmr4717.tab deleted file mode 100644 index 009e371..0000000 --- a/train_model/shifts/R138_bmr4717.tab +++ /dev/null @@ -1,1667 +0,0 @@ -DATA SEQUENCE MDKPKRKEAVIIMNVAAHHGSELNGELLLNSIQQAGFIFGDMNIYHRHLSPDGSGPALFSLANMVKPGTFDPEMKDFTTPGVTIFMQVPSYGDELQNFKLMLQSAQHIADEVGGVVLDDQRRMMTPQKLREYQDIIREVKDANA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 M CA 54.970 -1 M HA 4.140 -1 M CB 32.870 -1 M HB3 2.180 -1 M CG 30.670 -1 M HG3 2.620 -1 M C 172.180 -2 D N 124.670 -2 D H 8.820 -2 D CA 54.370 -2 D HA 4.670 -2 D CB 41.270 -2 D HB3 2.670 -2 D HB2 2.540 -2 D C 175.480 -3 K N 122.770 -3 K H 8.410 -3 K CA 54.270 -3 K HA 4.600 -3 K CB 32.570 -3 K HB3 1.830 -3 K HB2 1.740 -3 K CG 24.570 -3 K HG3 1.490 -3 K CD 29.070 -3 K HD3 1.730 -3 K CE 39.370 -3 K HE3 3.020 -4 P CA 62.870 -4 P HA 4.440 -4 P CB 32.170 -4 P HB3 2.330 -4 P HB2 1.880 -4 P CG 27.370 -4 P HG3 2.040 -4 P CD 50.570 -4 P HD3 3.840 -4 P HD2 3.630 -4 P C 176.820 -5 K N 121.970 -5 K H 8.440 -5 K CA 55.970 -5 K HA 4.290 -5 K CB 33.470 -5 K HB3 1.800 -5 K HB2 1.730 -5 K CG 25.170 -5 K HG3 1.490 -5 K CD 28.970 -5 K HD3 1.720 -5 K CE 42.170 -5 K HE3 3.020 -5 K C 176.610 -6 R N 123.970 -6 R H 8.790 -6 R CA 56.170 -6 R HA 4.250 -6 R CB 31.070 -6 R HB3 1.810 -6 R HB2 1.740 -6 R CG 27.270 -6 R HG3 1.730 -6 R HG2 1.660 -6 R CD 43.970 -6 R HD3 3.200 -6 R HD2 3.120 -6 R C 174.730 -7 K N 119.870 -7 K H 8.380 -7 K CA 56.270 -7 K HA 4.290 -7 K CB 33.470 -7 K HB3 1.960 -7 K HB2 1.740 -7 K CG 25.570 -7 K HG3 1.520 -7 K HG2 1.380 -7 K CD 29.070 -7 K HD3 1.680 -7 K CE 41.970 -7 K HE3 2.990 -7 K C 175.780 -8 E N 116.170 -8 E H 7.750 -8 E CA 54.670 -8 E HA 5.070 -8 E CB 32.870 -8 E HB3 2.180 -8 E HB2 2.070 -8 E CG 34.970 -8 E HG3 2.170 -8 E C 174.380 -9 A N 120.570 -9 A H 8.950 -9 A CA 51.870 -9 A HA 4.630 -9 A CB 22.870 -9 A HB 1.200 -9 A C 174.780 -10 V N 118.670 -10 V H 8.280 -10 V CA 61.370 -10 V HA 4.850 -10 V CB 33.870 -10 V HB 1.980 -10 V CG1 21.170 -10 V HG1 0.980 -10 V C 175.080 -11 I N 129.270 -11 I H 9.110 -11 I CA 58.370 -11 I HA 4.260 -11 I CB 36.970 -11 I HB 2.100 -11 I CG1 26.870 -11 I HG13 1.510 -11 I HG12 1.160 -11 I CG2 17.070 -11 I HG2 0.510 -11 I CD1 9.970 -11 I HD1 0.670 -11 I C 175.080 -12 I N 127.070 -12 I H 8.430 -12 I CA 60.970 -12 I HA 4.980 -12 I CB 41.870 -12 I HB 1.680 -12 I CG1 28.570 -12 I HG13 1.590 -12 I HG12 0.890 -12 I CG2 18.270 -12 I HG2 0.850 -12 I CD1 13.670 -12 I HD1 0.870 -12 I C 175.480 -13 M N 124.170 -13 M H 9.330 -13 M CA 54.870 -13 M HA 4.730 -13 M CB 36.070 -13 M HB3 1.960 -13 M HB2 1.800 -13 M CG 32.570 -13 M HG3 2.530 -13 M HG2 2.120 -13 M CE 18.370 -13 M HE 1.640 -13 M C 173.150 -14 N N 118.170 -14 N H 9.140 -14 N CA 52.570 -14 N HA 5.770 -14 N CB 43.570 -14 N HB3 2.440 -14 N HB2 2.300 -14 N HD21 7.120 -14 N HD22 6.640 -14 N C 173.980 -15 V N 121.370 -15 V H 9.070 -15 V CA 61.970 -15 V HA 4.800 -15 V CB 32.570 -15 V HB 1.850 -15 V CG2 21.370 -15 V HG2 0.860 -15 V CG1 19.970 -15 V HG1 0.620 -15 V C 173.680 -16 A N 127.970 -16 A H 8.820 -16 A CA 49.770 -16 A HA 5.360 -16 A CB 24.370 -16 A HB 1.350 -16 A C 176.270 -17 A N 119.170 -17 A H 7.970 -17 A CA 51.370 -17 A HA 4.320 -17 A CB 19.870 -17 A HB 1.290 -17 A C 178.660 -18 H N 117.970 -18 H H 8.860 -18 H CA 56.770 -18 H HA 4.380 -18 H CB 29.170 -18 H HB3 3.280 -18 H HB2 3.040 -18 H CD2 119.970 -18 H HD2 7.410 -18 H CE1 136.670 -18 H HE1 8.430 -18 H C 174.920 -19 H N 119.370 -19 H H 8.850 -19 H CA 57.870 -19 H HA 4.400 -19 H CB 28.470 -19 H HB3 3.310 -19 H HB2 3.230 -19 H CD2 119.910 -19 H HD2 7.320 -19 H C 176.230 -20 G N 113.670 -20 G H 8.810 -20 G CA 45.170 -20 G HA3 3.620 -20 G HA2 4.230 -20 G C 173.780 -21 S N 115.270 -21 S H 8.090 -21 S CA 56.970 -21 S HA 4.850 -21 S CB 65.670 -21 S HB3 3.880 -22 E N 116.170 -22 E H 8.300 -22 E CA 55.570 -22 E HA 4.370 -22 E CB 33.770 -22 E HB3 1.910 -22 E HB2 1.650 -22 E CG 36.670 -22 E HG3 2.270 -22 E C 175.560 -23 L N 119.870 -23 L H 9.060 -23 L CA 53.770 -23 L HA 4.510 -23 L CB 42.270 -23 L HB2 1.990 -23 L HB3 1.100 -23 L CG 26.670 -23 L HG 1.770 -23 L CD1 26.570 -23 L HD1 0.750 -23 L CD2 21.670 -23 L HD2 0.710 -23 L C 176.230 -24 N N 120.770 -24 N H 8.570 -24 N CA 54.370 -24 N HA 4.320 -24 N CB 39.970 -24 N HB2 2.850 -24 N HB3 2.700 -24 N ND2 113.500 -24 N HD21 7.810 -24 N HD22 7.130 -24 N C 175.240 -25 G N 116.470 -25 G H 8.200 -25 G CA 47.470 -25 G HA3 2.270 -25 G HA2 2.780 -25 G C 173.920 -26 E N 121.870 -26 E H 8.170 -26 E CA 60.070 -26 E HA 3.950 -26 E CB 29.170 -26 E HB3 2.130 -26 E CG 36.670 -26 E HG3 2.290 -26 E C 179.050 -27 L N 119.770 -27 L H 7.980 -27 L CA 57.370 -27 L HA 4.130 -27 L CB 41.970 -27 L HB3 1.690 -27 L CG 27.270 -27 L HG 1.580 -27 L CD1 24.570 -27 L HD1 1.000 -27 L CD2 23.870 -27 L HD2 0.990 -27 L C 180.090 -28 L N 120.370 -28 L H 8.430 -28 L CA 58.170 -28 L HA 3.870 -28 L CB 42.170 -28 L HB3 2.030 -28 L CG 26.670 -28 L HG 1.370 -28 L CD1 26.570 -28 L HD1 0.850 -28 L CD2 22.770 -28 L HD2 0.700 -28 L C 178.230 -29 L N 118.370 -29 L H 8.870 -29 L CA 58.370 -29 L HA 3.700 -29 L CB 40.470 -29 L HB2 1.940 -29 L HB3 1.350 -29 L CG 26.770 -29 L HG 2.090 -29 L CD1 26.070 -29 L HD1 1.010 -29 L CD2 21.970 -29 L HD2 0.680 -29 L C 179.990 -30 N N 117.370 -30 N H 7.790 -30 N CA 56.670 -30 N HA 4.460 -30 N CB 38.270 -30 N HB3 2.890 -30 N HB2 2.830 -30 N C 177.570 -31 S N 116.670 -31 S H 8.120 -31 S CA 62.270 -31 S HA 4.180 -31 S CB 63.170 -31 S HB3 3.840 -31 S HB2 3.800 -31 S C 177.340 -32 I N 121.870 -32 I H 8.490 -32 I CA 65.770 -32 I HA 3.420 -32 I CB 38.270 -32 I HB 1.410 -32 I CG1 28.370 -32 I HG13 1.440 -32 I HG12 0.480 -32 I CG2 17.170 -32 I HG2 -0.140 -32 I CD1 14.270 -32 I HD1 -0.060 -32 I C 178.260 -33 Q N 119.570 -33 Q H 7.760 -33 Q CA 59.070 -33 Q HA 4.440 -33 Q CB 28.370 -33 Q HB3 2.330 -33 Q CG 34.770 -33 Q HG3 2.640 -33 Q HG2 2.530 -33 Q C 181.270 -34 Q N 120.570 -34 Q H 8.410 -34 Q CA 58.470 -34 Q HA 4.150 -34 Q CB 28.370 -34 Q HB3 2.270 -34 Q CG 34.170 -34 Q HG3 2.610 -34 Q HG2 2.510 -34 Q C 177.320 -35 A N 119.070 -35 A H 7.660 -35 A CA 51.970 -35 A HA 4.470 -35 A CB 18.270 -35 A HB 1.730 -35 A C 176.970 -36 G N 105.070 -36 G H 7.870 -36 G CA 45.770 -36 G HA3 3.880 -36 G HA2 4.010 -36 G C 173.780 -37 F N 116.770 -37 F H 7.640 -37 F CA 58.870 -37 F HA 4.430 -37 F CB 40.470 -37 F HB2 2.990 -37 F HB3 2.770 -37 F CD1 132.570 -37 F HD1 7.160 -37 F CE1 130.870 -37 F HE1 7.070 -37 F HZ 7.200 -37 F C 175.860 -38 I N 119.770 -38 I H 9.230 -38 I CA 59.270 -38 I HA 4.830 -38 I CB 41.270 -38 I HB 2.060 -38 I CG1 26.970 -38 I HG13 1.590 -38 I HG12 1.470 -38 I CG2 17.470 -38 I HG2 1.110 -38 I CD1 12.570 -38 I HD1 0.840 -38 I C 176.830 -39 F N 133.170 -39 F H 9.510 -39 F CA 59.370 -39 F HA 3.690 -39 F CB 39.070 -39 F HB3 2.800 -39 F HB2 2.670 -39 F CD1 131.270 -39 F HD1 6.330 -39 F CE1 130.970 -39 F HE1 7.180 -39 F CZ 129.970 -39 F HZ 7.360 -39 F C 176.110 -40 G N 113.670 -40 G H 7.700 -40 G CA 46.770 -40 G HA3 3.890 -40 G HA2 4.080 -40 G C 172.610 -41 D N 126.870 -41 D H 8.710 -41 D CA 56.170 -41 D HA 4.340 -41 D CB 40.870 -41 D HB3 2.460 -41 D C 177.160 -42 M N 115.570 -42 M H 8.900 -42 M CA 56.870 -42 M HA 4.020 -42 M CB 28.970 -42 M HB2 2.520 -42 M HB3 2.330 -42 M CG 32.670 -42 M HG3 2.530 -42 M HG2 2.340 -42 M C 174.360 -43 N N 111.470 -43 N H 8.250 -43 N CA 55.170 -43 N HA 3.910 -43 N CB 35.570 -43 N HB3 3.600 -43 N HB2 3.220 -43 N C 173.140 -44 I N 108.170 -44 I H 6.520 -44 I CA 59.970 -44 I HA 4.980 -44 I CB 39.970 -44 I HB 2.860 -44 I CG1 25.170 -44 I HG13 1.150 -44 I HG12 0.810 -44 I CG2 18.170 -44 I HG2 1.210 -44 I CD1 14.470 -44 I HD1 1.020 -44 I C 173.500 -45 Y N 115.070 -45 Y H 8.040 -45 Y CA 58.370 -45 Y HA 4.900 -45 Y CB 42.770 -45 Y HB3 2.780 -45 Y CD1 132.470 -45 Y HD1 6.580 -45 Y CE1 118.170 -45 Y HE1 6.200 -45 Y C 176.070 -46 H N 115.170 -46 H H 9.000 -46 H CA 55.370 -46 H HA 5.270 -46 H CB 33.870 -46 H HB2 3.000 -46 H HB3 2.520 -46 H CD2 120.070 -46 H HD2 6.930 -46 H CE1 137.870 -46 H HE1 7.880 -46 H C 173.990 -47 R N 127.770 -47 R H 8.820 -47 R CA 53.870 -47 R HA 4.430 -47 R CB 30.670 -47 R HB3 0.250 -47 R HB2 -0.200 -47 R CG 27.270 -47 R HG3 0.880 -47 R CD 42.470 -47 R HD3 2.730 -47 R HD2 2.690 -47 R C 174.920 -48 H N 126.270 -48 H H 9.670 -48 H CA 54.470 -48 H HA 4.900 -48 H CB 29.570 -48 H HB3 3.140 -48 H HB2 2.890 -48 H CD2 120.770 -48 H HD2 7.120 -48 H C 173.580 -49 L N 120.670 -49 L H 8.110 -49 L CA 58.170 -49 L HA 3.970 -49 L CB 43.370 -49 L HB3 1.890 -49 L HB2 1.410 -49 L CG 26.970 -49 L HG 1.660 -49 L CD2 25.470 -49 L HD2 0.940 -49 L CD1 23.870 -49 L HD1 1.020 -49 L C 177.070 -50 S N 109.870 -50 S H 7.760 -50 S CA 54.770 -50 S HA 5.090 -50 S CB 63.870 -50 S HB3 3.900 -50 S HB2 3.810 -51 P CA 64.570 -51 P HA 4.320 -51 P CB 31.870 -51 P HB3 2.320 -51 P HB2 2.080 -51 P CG 27.270 -51 P HG3 2.070 -51 P HG2 2.010 -51 P CD 51.470 -51 P HD3 3.990 -51 P HD2 3.870 -51 P C 175.310 -52 D N 114.270 -52 D H 7.670 -52 D CA 53.470 -52 D HA 4.460 -52 D CB 39.870 -52 D HB3 2.990 -52 D HB2 2.590 -52 D C 177.100 -53 G N 107.270 -53 G H 7.880 -53 G CA 45.070 -53 G HA3 3.240 -53 G HA2 4.050 -53 G C 172.810 -54 S N 115.370 -54 S H 7.820 -54 S CA 58.570 -54 S HA 4.290 -54 S CB 64.370 -54 S HB3 3.880 -54 S HB2 3.810 -54 S C 174.190 -55 G N 106.070 -55 G H 8.300 -55 G CA 44.670 -55 G HA3 3.880 -55 G HA2 4.310 -56 P CA 62.670 -56 P HA 4.310 -56 P CB 32.270 -56 P HB3 1.950 -56 P HB2 1.330 -56 P CG 26.770 -56 P HG3 1.350 -56 P HG2 1.140 -56 P CD 49.570 -56 P HD3 3.400 -56 P HD2 3.200 -56 P C 175.950 -57 A N 122.270 -57 A H 8.440 -57 A CA 51.970 -57 A HA 3.410 -57 A CB 18.270 -57 A HB 0.870 -57 A C 176.460 -58 L N 121.870 -58 L H 8.990 -58 L CA 55.870 -58 L HA 4.380 -58 L CB 43.970 -58 L HB3 1.180 -58 L CG 26.770 -58 L HG 1.370 -58 L CD1 21.570 -58 L HD1 0.810 -58 L CD2 25.470 -58 L HD2 0.690 -58 L C 177.360 -59 F N 109.770 -59 F H 7.070 -59 F CA 55.570 -59 F HA 5.070 -59 F CB 40.070 -59 F HB2 3.540 -59 F HB3 3.130 -59 F CD1 132.770 -59 F HD1 6.920 -59 F CE1 130.970 -59 F HE1 7.070 -59 F CZ 128.670 -59 F HZ 6.830 -59 F C 174.470 -60 S N 115.270 -60 S H 8.640 -60 S CA 58.570 -60 S HA 5.370 -60 S CB 65.970 -60 S HB3 3.620 -60 S HB2 2.320 -60 S C 170.380 -61 L N 124.370 -61 L H 8.770 -61 L CA 54.970 -61 L HA 5.530 -61 L CB 46.570 -61 L HB3 0.830 -61 L HB2 1.130 -61 L CG 27.270 -61 L HG 1.320 -61 L CD2 25.970 -61 L HD2 0.610 -61 L CD1 27.870 -61 L HD1 -0.080 -61 L C 173.460 -62 A N 128.070 -62 A H 9.570 -62 A CA 49.570 -62 A HA 5.260 -62 A CB 23.570 -62 A HB 1.680 -62 A C 175.680 -63 N N 121.470 -63 N H 8.830 -63 N CA 52.570 -63 N HA 4.630 -63 N CB 38.170 -63 N HB2 2.370 -63 N HB3 1.240 -63 N HD21 7.280 -63 N HD22 6.870 -63 N C 176.680 -64 M N 123.470 -64 M H 8.670 -64 M CA 58.970 -64 M HA 4.050 -64 M CB 33.970 -64 M HB2 1.870 -64 M HB3 1.690 -64 M CG 34.270 -64 M HG3 2.390 -64 M HG2 2.170 -64 M CE 16.730 -64 M HE 1.860 -64 M C 176.980 -65 V N 116.470 -65 V H 7.020 -65 V CA 61.570 -65 V HA 3.980 -65 V CB 32.370 -65 V HB 1.880 -65 V CG1 20.970 -65 V HG1 1.140 -65 V CG2 20.970 -65 V HG2 1.030 -65 V C 176.080 -66 K N 129.270 -66 K H 8.630 -66 K CA 55.770 -66 K HA 4.120 -66 K CB 31.470 -66 K HB3 1.780 -66 K CG 24.970 -66 K HG3 1.580 -66 K HG2 1.420 -66 K CD 26.770 -66 K HD3 1.570 -66 K HD2 1.510 -66 K CE 41.070 -66 K HE3 2.750 -66 K HE2 2.630 -67 P CA 63.870 -67 P HA 4.610 -67 P CB 33.470 -67 P HB3 2.470 -67 P HB2 2.230 -67 P CG 24.470 -67 P HG3 2.010 -67 P HG2 1.830 -67 P CD 49.670 -67 P HD3 3.630 -67 P HD2 3.520 -67 P C 176.530 -68 G N 114.170 -68 G H 9.160 -68 G CA 45.570 -68 G HA3 4.170 -68 G HA2 4.330 -68 G C 173.680 -69 T N 107.370 -69 T H 6.880 -69 T CA 60.170 -69 T HA 4.580 -69 T CB 70.970 -69 T HB 4.630 -69 T CG2 22.570 -69 T HG2 1.330 -69 T C 174.480 -70 F N 114.970 -70 F H 8.600 -70 F CA 56.670 -70 F HA 4.770 -70 F CB 43.070 -70 F HB3 3.030 -70 F HB2 2.750 -70 F CD1 132.870 -70 F HD1 7.450 -70 F CE1 130.370 -70 F HE1 7.310 -70 F CZ 128.470 -70 F HZ 6.900 -70 F C 174.540 -71 D N 118.670 -71 D H 8.330 -71 D CA 50.470 -71 D HA 4.960 -71 D CB 42.070 -71 D HB3 2.800 -71 D HB2 2.520 -72 P CA 63.970 -72 P HA 4.020 -72 P CB 31.970 -72 P HB3 1.880 -72 P HB2 1.710 -72 P CG 26.570 -72 P HG3 1.180 -72 P HG2 1.340 -72 P CD 50.770 -72 P HD3 3.500 -72 P HD2 3.050 -72 P C 176.970 -73 E N 114.570 -73 E H 7.970 -73 E CA 55.970 -73 E HA 4.230 -73 E CB 29.470 -73 E HB3 2.160 -73 E HB2 1.890 -73 E CG 36.170 -73 E HG3 2.240 -73 E C 176.430 -74 M N 121.970 -74 M H 7.820 -74 M CA 55.470 -74 M HA 4.440 -74 M CB 32.370 -74 M HB3 2.130 -74 M HB2 1.890 -74 M CG 32.270 -74 M HG3 2.580 -74 M HG2 2.490 -74 M CE 25.870 -74 M HE 1.010 -74 M C 174.660 -75 K N 121.570 -75 K H 8.280 -75 K CA 56.170 -75 K HA 4.470 -75 K CB 33.670 -75 K HB3 1.870 -75 K HB2 1.740 -75 K CG 24.970 -75 K HG3 1.420 -75 K CD 28.970 -75 K HD3 1.670 -75 K CE 42.170 -75 K HE3 3.000 -75 K C 175.990 -76 D N 118.870 -76 D H 8.310 -76 D CA 53.570 -76 D HA 4.770 -76 D CB 39.970 -76 D HB3 2.860 -76 D HB2 2.640 -76 D C 174.120 -77 F N 117.970 -77 F H 7.850 -77 F CA 55.970 -77 F HA 5.100 -77 F CB 40.970 -77 F HB2 3.300 -77 F HB3 3.170 -77 F CD1 132.870 -77 F HD1 7.120 -77 F CE1 130.770 -77 F HE1 7.240 -77 F CZ 129.170 -77 F HZ 7.170 -77 F C 173.480 -78 T N 110.770 -78 T H 8.460 -78 T CA 59.870 -78 T HA 4.990 -78 T CB 71.870 -78 T HB 4.140 -78 T CG2 21.270 -78 T HG2 1.110 -78 T C 173.680 -79 T N 113.170 -79 T H 8.090 -79 T CA 56.370 -79 T HA 5.370 -79 T CB 68.970 -79 T HB 4.650 -79 T CG2 21.570 -79 T HG2 1.110 -80 P CA 64.470 -80 P HA 4.570 -80 P CB 32.470 -80 P HB3 2.490 -80 P HB2 2.040 -80 P CG 27.170 -80 P HG3 2.030 -80 P HG2 1.890 -80 P CD 52.170 -80 P HD3 4.230 -80 P HD2 3.780 -80 P C 176.510 -81 G N 105.970 -81 G H 8.530 -81 G CA 46.870 -81 G HA3 4.030 -81 G HA2 5.020 -81 G C 171.180 -82 V N 106.770 -82 V H 9.040 -82 V CA 58.670 -82 V HA 5.240 -82 V CB 35.170 -82 V HB 2.400 -82 V CG1 24.770 -82 V HG1 1.120 -82 V CG2 17.670 -82 V HG2 0.720 -82 V C 173.520 -83 T N 119.670 -83 T H 9.270 -83 T CA 61.470 -83 T HA 4.990 -83 T CB 71.870 -83 T HB 3.640 -83 T CG2 21.970 -83 T HG2 1.160 -83 T C 172.570 -84 I N 128.070 -84 I H 9.130 -84 I CA 59.770 -84 I HA 5.360 -84 I CB 39.970 -84 I HB 1.550 -84 I CG1 28.170 -84 I HG13 1.610 -84 I HG12 0.760 -84 I CG2 18.470 -84 I HG2 1.040 -84 I CD1 14.170 -84 I HD1 0.710 -84 I C 173.960 -85 F N 121.370 -85 F H 9.000 -85 F CA 54.670 -85 F HA 6.080 -85 F CB 42.770 -85 F HB3 2.880 -85 F HB2 2.740 -85 F CD1 132.670 -85 F HD1 6.970 -85 F CE1 130.970 -85 F HE1 7.240 -85 F CZ 132.870 -85 F HZ 7.120 -85 F C 173.350 -86 M N 121.170 -86 M H 9.030 -86 M CA 54.370 -86 M HA 4.970 -86 M CB 38.970 -86 M HB2 2.350 -86 M HB3 2.240 -86 M CG 31.370 -86 M HG3 3.000 -86 M HG2 2.510 -86 M C 174.400 -87 Q N 127.270 -87 Q H 9.120 -87 Q CA 55.770 -87 Q HA 4.860 -87 Q CB 29.870 -87 Q HB3 2.180 -87 Q CG 34.270 -87 Q HG3 2.450 -87 Q HG2 2.410 -87 Q C 174.850 -88 V N 119.370 -88 V H 8.810 -88 V CA 58.070 -88 V HA 4.520 -88 V CB 33.970 -88 V HB 2.030 -88 V CG1 22.570 -88 V HG1 0.990 -88 V CG2 20.870 -88 V HG2 0.900 -89 P CA 62.970 -89 P HA 4.720 -89 P CB 35.570 -89 P HB3 2.390 -89 P HB2 2.170 -89 P CG 25.270 -89 P HG3 1.940 -89 P HG2 1.810 -89 P CD 50.870 -89 P HD3 3.770 -89 P C 175.980 -90 S N 117.970 -90 S H 9.900 -90 S CA 56.870 -90 S HA 4.600 -90 S CB 64.870 -90 S HB3 4.190 -90 S HB2 4.060 -90 S C 173.780 -91 Y N 121.270 -91 Y H 8.370 -91 Y CA 58.770 -91 Y HA 4.420 -91 Y CB 39.770 -91 Y HB2 2.960 -91 Y HB3 2.770 -91 Y CD1 133.270 -91 Y HD1 7.090 -91 Y CE1 118.170 -91 Y HE1 6.870 -91 Y C 175.550 -92 G N 111.970 -92 G H 7.890 -92 G CA 45.070 -92 G HA3 3.410 -92 G HA2 3.870 -92 G C 172.790 -93 D N 121.270 -93 D H 8.500 -93 D CA 53.070 -93 D HA 4.670 -93 D CB 41.270 -93 D HB3 2.910 -93 D HB2 2.530 -93 D C 176.400 -94 E N 125.270 -94 E H 9.990 -94 E CA 61.570 -94 E HA 3.990 -94 E CB 29.970 -94 E HB3 1.970 -94 E CG 37.570 -94 E HG3 2.600 -94 E C 178.910 -95 L N 118.070 -95 L H 8.250 -95 L CA 57.970 -95 L HA 4.270 -95 L CB 40.870 -95 L HB2 1.980 -95 L HB3 1.700 -95 L CG 27.670 -95 L HG 1.710 -95 L CD1 24.570 -95 L HD1 1.030 -95 L CD2 23.770 -95 L HD2 0.950 -95 L C 180.170 -96 Q N 121.370 -96 Q H 7.810 -96 Q CA 58.370 -96 Q HA 4.190 -96 Q CB 27.870 -96 Q HB3 2.270 -96 Q HB2 2.200 -96 Q CG 33.670 -96 Q HG3 2.490 -96 Q HG2 2.460 -96 Q C 179.550 -97 N N 120.570 -97 N H 8.790 -97 N CA 55.870 -97 N HA 4.450 -97 N CB 37.670 -97 N HB2 3.140 -97 N HB3 2.830 -97 N C 177.150 -98 F N 120.470 -98 F H 8.500 -98 F CA 61.170 -98 F HA 3.970 -98 F CB 38.970 -98 F HB3 3.290 -98 F HB2 3.160 -98 F CD1 131.470 -98 F HD1 7.040 -98 F CE1 129.170 -98 F HE1 7.250 -98 F CZ 130.670 -98 F HZ 7.020 -98 F C 175.790 -99 K N 119.070 -99 K H 7.580 -99 K CA 59.870 -99 K HA 3.670 -99 K CB 31.770 -99 K HB2 2.020 -99 K HB3 1.960 -99 K CG 25.370 -99 K HG3 1.730 -99 K HG2 1.450 -99 K CD 29.470 -99 K HD3 1.720 -99 K CE 42.070 -99 K HE3 3.020 -99 K C 179.320 -100 L N 119.570 -100 L H 7.700 -100 L CA 57.370 -100 L HA 4.170 -100 L CB 41.770 -100 L HB3 1.890 -100 L HB2 1.990 -100 L CG 27.170 -100 L HG 1.760 -100 L CD1 23.870 -100 L HD1 0.910 -100 L CD2 23.570 -100 L HD2 0.950 -100 L C 179.530 -101 M N 125.470 -101 M H 8.410 -101 M CA 59.870 -101 M HA 2.780 -101 M CB 32.270 -101 M HB2 1.670 -101 M HB3 0.870 -101 M HG3 1.730 -101 M HG2 1.340 -101 M CE 18.170 -101 M HE 1.830 -101 M C 177.110 -102 L N 119.770 -102 L H 8.000 -102 L CA 57.670 -102 L HA 3.760 -102 L CB 41.570 -102 L HB3 1.560 -102 L HB2 0.760 -102 L CG 26.770 -102 L HG 1.380 -102 L CD1 26.070 -102 L HD2 0.830 -102 L CD2 22.970 -102 L HD1 0.820 -102 L C 178.330 -103 Q N 116.770 -103 Q H 7.970 -103 Q CA 58.870 -103 Q HA 3.990 -103 Q CB 28.670 -103 Q HB2 2.180 -103 Q HB3 2.060 -103 Q CG 34.170 -103 Q HG3 2.480 -103 Q HG2 2.270 -104 S N 116.170 -104 S H 8.280 -104 S CA 62.970 -104 S HA 4.360 -104 S CB 62.970 -104 S HB3 3.930 -104 S HB2 4.270 -104 S C 174.910 -105 A N 123.970 -105 A H 8.460 -105 A CA 55.370 -105 A HA 3.670 -105 A CB 18.170 -105 A HB 1.300 -105 A C 178.460 -106 Q N 115.170 -106 Q H 8.410 -106 Q CA 58.270 -106 Q HA 3.750 -106 Q CB 28.570 -106 Q HB2 2.180 -106 Q HB3 2.040 -106 Q CG 33.870 -106 Q HG3 2.480 -106 Q HG2 2.330 -106 Q C 177.940 -107 H N 117.170 -107 H H 8.340 -107 H CA 58.870 -107 H HA 4.420 -107 H CB 28.470 -107 H HB3 3.410 -107 H CD2 118.970 -107 H HD2 7.220 -107 H C 177.430 -108 I N 118.170 -108 I H 8.200 -108 I CA 65.370 -108 I HA 3.660 -108 I CB 38.370 -108 I HB 1.670 -108 I CG1 28.470 -108 I HG13 1.900 -108 I CG2 16.270 -108 I HG2 0.640 -108 I CD1 14.570 -108 I HD1 0.560 -108 I C 177.470 -109 A N 119.370 -109 A H 8.400 -109 A CA 56.170 -109 A HA 3.450 -109 A CB 18.070 -109 A HB 1.270 -109 A C 179.570 -110 D N 116.570 -110 D H 8.430 -110 D CA 57.070 -110 D HA 4.390 -110 D CB 40.370 -110 D HB2 2.850 -110 D HB3 2.700 -110 D C 179.030 -111 E N 118.870 -111 E H 7.890 -111 E CA 58.970 -111 E HA 4.060 -111 E CB 29.670 -111 E HB2 2.140 -111 E HB3 2.030 -111 E CG 36.070 -111 E HG3 2.360 -111 E HG2 2.210 -111 E C 178.970 -112 V N 108.570 -112 V H 8.160 -112 V CA 60.370 -112 V HA 4.470 -112 V CB 32.270 -112 V HB 2.420 -112 V CG2 19.570 -112 V HG2 0.870 -112 V CG1 21.070 -112 V HG1 0.900 -112 V C 175.790 -113 G N 110.270 -113 G H 7.660 -113 G CA 46.570 -113 G HA3 3.900 -113 G HA2 4.060 -113 G C 175.320 -114 G N 107.070 -114 G H 8.770 -114 G CA 42.870 -114 G HA3 3.150 -114 G HA2 4.630 -114 G C 176.070 -115 V N 115.070 -115 V H 9.000 -115 V CA 59.570 -115 V HA 4.550 -115 V CB 35.570 -115 V HB 1.870 -115 V CG1 21.370 -115 V HG1 0.700 -115 V CG2 19.270 -115 V HG2 0.650 -115 V C 175.460 -116 V N 123.270 -116 V H 8.420 -116 V CA 62.670 -116 V HA 4.600 -116 V CB 31.470 -116 V HB 2.040 -116 V CG1 21.870 -116 V HG1 0.850 -116 V CG2 22.270 -116 V HG2 0.760 -116 V C 175.200 -117 L N 126.170 -117 L H 9.360 -117 L CA 51.670 -117 L HA 5.160 -117 L CB 46.670 -117 L HB2 1.590 -117 L HB3 1.310 -117 L CG 26.270 -117 L HG 1.550 -117 L CD1 26.270 -117 L HD1 0.660 -117 L CD2 22.070 -117 L HD2 0.630 -117 L C 176.520 -118 D N 119.270 -118 D H 9.270 -118 D CA 52.270 -118 D HA 4.930 -118 D CB 42.470 -118 D HB3 3.390 -118 D HB2 2.980 -118 D C 177.540 -119 D N 115.770 -119 D H 8.570 -119 D CA 55.970 -119 D HA 4.020 -119 D CB 39.570 -119 D HB2 3.270 -119 D HB3 2.830 -119 D C 177.060 -120 Q N 120.870 -120 Q H 8.590 -120 Q CA 54.470 -120 Q HA 4.430 -120 Q CB 28.770 -120 Q HB3 2.370 -120 Q HB2 1.880 -120 Q CG 33.870 -120 Q HG3 2.290 -120 Q C 174.740 -121 R N 111.670 -121 R H 8.180 -121 R CA 58.170 -121 R HA 3.540 -121 R CB 25.670 -121 R HB2 2.170 -121 R HB3 1.970 -121 R CG 28.170 -121 R HG3 1.580 -121 R HG2 1.260 -121 R CD 43.170 -121 R HD3 3.100 -121 R C 174.170 -122 R N 118.870 -122 R H 8.540 -122 R CA 54.170 -122 R HA 4.660 -122 R CB 31.170 -122 R HB2 2.100 -122 R HB3 1.830 -122 R CG 27.170 -122 R HG3 1.640 -122 R CD 43.170 -122 R HD3 3.220 -122 R C 176.890 -123 M N 121.170 -123 M H 8.680 -123 M CA 56.970 -123 M HA 4.230 -123 M CB 32.070 -123 M HB3 2.070 -123 M HB2 2.040 -123 M CG 31.970 -123 M HG3 2.710 -123 M HG2 2.610 -123 M C 177.730 -124 M N 124.770 -124 M H 8.190 -124 M CA 55.870 -124 M HA 4.570 -124 M CB 31.370 -124 M HB2 2.090 -124 M HB3 1.850 -124 M CG 32.070 -124 M HG3 2.540 -124 M CE 16.870 -124 M HE 2.110 -124 M C 175.350 -125 T N 114.670 -125 T H 7.010 -125 T CA 58.370 -125 T HA 5.040 -125 T CB 70.570 -125 T HB 4.670 -125 T CG2 21.570 -125 T HG2 1.330 -126 P CA 65.070 -126 P HA 4.290 -126 P CB 31.870 -126 P HB3 2.480 -126 P HB2 1.980 -126 P CG 27.870 -126 P HG3 2.240 -126 P HG2 2.080 -126 P CD 50.670 -126 P HD3 3.920 -126 P C 179.710 -127 Q N 117.070 -127 Q H 8.380 -127 Q CA 59.370 -127 Q HA 4.020 -127 Q CB 27.370 -127 Q HB2 2.180 -127 Q HB3 1.980 -127 Q CG 33.770 -127 Q HG3 2.540 -127 Q HG2 2.430 -127 Q C 178.110 -128 K N 123.370 -128 K H 7.900 -128 K CA 56.770 -128 K HA 4.090 -128 K CB 31.070 -128 K HB2 2.150 -128 K HB3 1.840 -128 K CG 21.970 -128 K HG3 1.010 -128 K HG2 0.660 -128 K CD 26.070 -128 K HD3 1.900 -128 K HD2 1.370 -128 K CE 40.470 -128 K HE3 3.680 -128 K C 179.990 -129 L N 117.470 -129 L H 7.790 -129 L CA 58.670 -129 L HA 4.290 -129 L CB 41.570 -129 L HB2 2.060 -129 L HB3 1.600 -129 L CG 26.870 -129 L HG 1.970 -129 L CD1 25.770 -129 L HD1 0.990 -129 L CD2 24.870 -129 L HD2 1.150 -129 L C 180.100 -130 R N 118.670 -130 R H 7.700 -130 R CA 59.070 -130 R HA 4.090 -130 R CB 29.470 -130 R HB3 2.040 -130 R HB2 1.970 -130 R CG 27.470 -130 R HG3 1.770 -130 R HG2 1.700 -130 R CD 43.170 -130 R HD3 3.250 -130 R C 178.030 -131 E N 121.370 -131 E H 7.970 -131 E CA 59.670 -131 E HA 4.100 -131 E CB 29.270 -131 E HB3 2.200 -131 E CG 36.270 -131 E HG3 2.490 -131 E C 179.850 -132 Y N 117.170 -132 Y H 8.580 -132 Y CA 59.370 -132 Y HA 4.350 -132 Y CB 38.570 -132 Y HB2 3.190 -132 Y HB3 2.510 -132 Y CD1 131.770 -132 Y HD1 7.250 -132 Y CE1 120.470 -132 Y HE1 7.040 -132 Y C 178.310 -133 Q N 116.070 -133 Q H 7.570 -133 Q CA 59.670 -133 Q HA 3.480 -133 Q CB 28.870 -133 Q HB2 2.220 -133 Q HB3 2.030 -133 Q CG 35.970 -133 Q HG3 2.280 -133 Q HG2 1.770 -133 Q C 177.850 -134 D N 121.270 -134 D H 8.600 -134 D CA 57.470 -134 D HA 4.450 -134 D CB 39.770 -134 D HB2 2.970 -134 D HB3 2.680 -134 D C 179.360 -135 I N 122.970 -135 I H 8.180 -135 I CA 65.470 -135 I HA 3.720 -135 I CB 37.770 -135 I HB 2.060 -135 I CG1 29.170 -135 I HG13 1.900 -135 I HG12 1.000 -135 I CG2 17.170 -135 I HG2 0.700 -135 I CD1 13.570 -135 I HD1 0.930 -135 I C 177.640 -136 I N 118.570 -136 I H 7.730 -136 I CA 66.470 -136 I HA 3.310 -136 I CB 37.770 -136 I HB 1.880 -136 I CG1 29.870 -136 I HG13 1.900 -136 I HG12 0.700 -136 I CG2 18.270 -136 I HG2 0.770 -136 I CD1 14.470 -136 I HD1 0.560 -136 I C 177.570 -137 R N 118.070 -137 R H 8.170 -137 R CA 59.970 -137 R HA 3.880 -137 R CB 30.270 -137 R HB3 1.980 -137 R CG 28.270 -137 R HG3 1.840 -137 R HG2 1.690 -137 R CD 43.170 -137 R HD3 3.270 -137 R C 178.030 -138 E N 119.970 -138 E H 8.190 -138 E CA 59.570 -138 E HA 4.050 -138 E CB 29.470 -138 E HB3 2.240 -138 E CG 36.070 -138 E HG3 2.450 -138 E HG2 2.250 -138 E C 179.080 -139 V N 119.270 -139 V H 8.200 -139 V CA 65.370 -139 V HA 3.930 -139 V CB 31.270 -139 V HB 2.000 -139 V CG1 22.170 -139 V HG1 0.670 -139 V CG2 22.570 -139 V HG2 0.760 -139 V C 179.130 -140 K N 120.770 -140 K H 8.350 -140 K CA 59.170 -140 K HA 4.040 -140 K CB 31.070 -140 K HB3 1.990 -140 K HB2 1.890 -140 K CG 23.970 -140 K HG3 1.680 -140 K HG2 1.520 -140 K CD 28.370 -140 K HD3 1.780 -140 K HD2 1.640 -140 K CE 41.070 -140 K HE3 3.120 -140 K C 179.900 -141 D N 119.870 -141 D H 8.350 -141 D CA 56.470 -141 D HA 4.470 -141 D CB 40.370 -141 D HB3 2.830 -141 D HB2 2.700 -141 D C 178.400 -142 A N 121.470 -142 A H 8.170 -142 A CA 53.770 -142 A HA 4.210 -142 A CB 19.570 -142 A HB 1.500 -142 A C 178.290 -143 N N 115.570 -143 N H 7.620 -143 N CA 53.470 -143 N HA 4.770 -143 N CB 40.670 -143 N HB3 2.960 -143 N HB2 2.650 -143 N C 173.510 -144 A N 129.170 -144 A H 7.410 -144 A CA 54.370 -144 A HA 4.130 -144 A CB 19.770 -144 A HB 1.460 - -S2 -1 0.168020612406 M -2 0.185208081462 D -3 0.247422439372 K -4 0.33262934436 P -5 0.429303131501 K -6 0.536570803215 R -7 0.662770348977 K -8 0.814630738835 E -9 0.855392681764 A -10 0.867465705032 V -11 0.863358577891 I -12 0.862918081402 I -13 0.867228563596 M -14 0.880208790548 N -15 0.882906547863 V -16 0.872392719511 A -17 0.832821570638 A -18 0.79631766562 H -19 0.77341372703 H -20 0.751964612918 G -21 0.750139969998 S -22 0.741365626552 E -23 0.78868962594 L -24 0.83390205767 N -25 0.895992661841 G -26 0.896554856965 E -27 0.890256109878 L -28 0.882832701469 L -29 0.890064282417 L -30 0.895359430844 N -31 0.901549231934 S -32 0.901509002872 I -33 0.891400555991 Q -34 0.82774957301 Q -35 0.74721893359 A -36 0.712663963136 G -37 0.746685129362 F -38 0.816281704511 I -39 0.863508482013 F -40 0.865750015541 G -41 0.878912385815 D -42 0.892110200059 M -43 0.907665282675 N -44 0.902481345444 I -45 0.874291900147 Y -46 0.84574345457 H -47 0.826866375563 R -48 0.828103687599 H -49 0.83420737208 L -50 0.837045820719 S -51 0.827474469132 P -52 0.799193188785 D -53 0.757811783002 G -54 0.70476807073 S -55 0.703478902555 G -56 0.710878808829 P -57 0.776044472195 A -58 0.814735452703 L -59 0.879362619912 F -60 0.906146937313 S -61 0.916005005812 L -62 0.902066458742 A -63 0.850455727817 N -64 0.815863551955 M -65 0.770121807333 V -66 0.761822400461 K -67 0.75257563192 P -68 0.772254554749 G -69 0.778062647109 T -70 0.762583190283 F -71 0.705537452104 D -72 0.655367030338 P -73 0.609116581929 E -74 0.586721565527 M -75 0.625832669955 K -76 0.70465127903 D -77 0.826092763767 F -78 0.858258275049 T -79 0.866258418464 T -80 0.869606301066 P -81 0.89301757936 G -82 0.918034489776 V -83 0.927415816681 T -84 0.931030380523 I -85 0.922330102507 F -86 0.89404578227 M -87 0.855968859927 Q -88 0.826865343854 V -89 0.795086622193 P -90 0.767604334467 S -91 0.721911664574 Y -92 0.748787013673 G -93 0.791920270675 D -94 0.875635622471 E -95 0.880487405596 L -96 0.874338077814 Q -97 0.868626866631 N -98 0.872589306502 F -99 0.891327485209 K -100 0.896916035629 L -101 0.90627711487 M -102 0.885019001222 L -103 0.869496311109 Q -104 0.856082433157 S -105 0.865812444228 A -106 0.878878575557 Q -107 0.895837209456 H -108 0.908026261666 I -109 0.916534547456 A -110 0.911685206399 D -111 0.886540827901 E -112 0.866903989452 V -113 0.854742918591 G -114 0.860772071165 G -115 0.866421361137 V -116 0.864366866757 V -117 0.873122681374 L -118 0.862987424209 D -119 0.873842479663 D -120 0.863451408732 Q -121 0.868518101045 R -122 0.813738568813 R -123 0.785931115612 M -124 0.769339310435 M -125 0.811044494136 T -126 0.835841667163 P -127 0.858369458634 Q -128 0.857269517267 K -129 0.871782314804 L -130 0.873060599945 R -131 0.886658082245 E -132 0.893090651224 Y -133 0.90808761798 Q -134 0.913942599485 D -135 0.914947306084 I -136 0.915458830999 I -137 0.907412753277 R -138 0.899979603528 E -139 0.891545351851 V -140 0.881457363899 K -141 0.854120085971 D -142 0.80431122935 A -143 0.755433638416 N -144 0.730314122587 A - -pH -6.00 diff --git a/train_model/shifts/R139_bmr5081.tab b/train_model/shifts/R139_bmr5081.tab deleted file mode 100644 index c116539..0000000 --- a/train_model/shifts/R139_bmr5081.tab +++ /dev/null @@ -1,1070 +0,0 @@ -DATA SEQUENCE AFSVNYDSSFGGYSIHDYLGQWASTFGDVNHTNGNVTDANSGGFYGGSLSGSQYAISSTANQVTAFVAGGNLTYTLFNEPAHTLYGQLDSLSFGDGLSGGDTSPYSIQVPDVSFGGLNLSSLQAQGHDGVVHQVVYGLMSGDTGALETALNGILDDYGLSVNSTFDQVAAATAVGVQ - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -2 A CA 51.860 -2 A HA 4.310 -2 A CB 19.440 -2 A C 173.270 -3 F N 123.770 -3 F H 8.780 -3 F CA 58.080 -3 F HA 5.180 -3 F CB 39.850 -3 F C 174.370 -4 S N 121.040 -4 S H 8.050 -4 S CA 56.530 -4 S HA 4.490 -4 S CB 66.570 -4 S C 171.850 -5 V N 114.760 -5 V H 8.410 -5 V CA 58.850 -5 V HA 5.120 -5 V CB 35.800 -5 V C 173.230 -6 N N 123.100 -6 N H 8.580 -6 N CA 52.470 -6 N HA 4.930 -6 N CB 41.850 -6 N C 173.240 -7 Y N 118.660 -7 Y H 7.860 -7 Y CA 54.870 -7 Y HA 5.180 -7 Y CB 38.930 -7 Y C 174.070 -8 D N 122.230 -8 D H 8.400 -8 D CA 54.900 -8 D HA 4.440 -8 D CB 43.510 -8 D C 178.220 -9 S N 122.640 -9 S H 8.830 -9 S CA 62.500 -9 S HA 4.110 -9 S CB 63.000 -9 S C 176.630 -10 S N 119.940 -10 S H 8.760 -10 S CA 61.920 -10 S HA 4.160 -10 S CB 62.540 -10 S C 176.210 -11 F N 119.270 -11 F H 8.310 -11 F CA 58.110 -11 F HA 4.680 -11 F CB 39.020 -11 F C 176.990 -12 G N 106.720 -12 G H 8.020 -12 G CA 49.490 -12 G HA2 4.300 -12 G HA3 3.700 -12 G C 174.010 -13 G N 102.970 -13 G H 8.620 -13 G CA 44.690 -13 G HA2 4.560 -13 G HA3 3.750 -13 G C 175.740 -14 Y N 123.340 -14 Y H 8.410 -14 Y CA 57.390 -14 Y HA 4.860 -14 Y CB 38.580 -14 Y C 176.650 -15 S N 114.850 -15 S H 9.090 -15 S CA 56.520 -15 S HA 4.880 -15 S CB 65.130 -15 S C 175.700 -16 I N 122.340 -16 I H 7.530 -16 I CA 65.570 -16 I HA 3.640 -16 I CB 36.870 -16 I C 178.520 -17 H N 116.880 -17 H H 8.970 -17 H CA 59.450 -17 H HA 4.090 -17 H CB 28.730 -17 H C 176.770 -18 D N 121.160 -18 D H 8.700 -18 D CA 57.280 -18 D HA 4.360 -18 D CB 39.430 -18 D C 180.310 -19 Y N 121.000 -19 Y H 8.600 -19 Y CA 63.410 -19 Y HA 3.970 -19 Y CB 39.240 -19 Y C 176.500 -20 L N 119.260 -20 L H 8.540 -20 L CA 57.650 -20 L HA 3.680 -20 L CB 40.500 -20 L C 178.790 -21 G N 105.640 -21 G H 8.080 -21 G CA 46.840 -21 G HA2 3.860 -21 G HA3 3.730 -21 G C 176.810 -22 Q N 124.990 -22 Q H 7.580 -22 Q CA 58.920 -22 Q HA 4.120 -22 Q CB 28.380 -22 Q C 178.710 -23 W N 123.790 -23 W H 8.900 -23 W CA 62.570 -23 W HA 3.920 -23 W CB 27.930 -23 W C 178.070 -24 A N 121.020 -24 A H 8.930 -24 A CA 55.790 -24 A HA 3.540 -24 A CB 17.960 -24 A C 181.160 -25 S N 113.490 -25 S H 7.890 -25 S CA 61.060 -25 S HA 4.150 -25 S CB 62.960 -25 S C 175.800 -26 T N 116.840 -26 T H 7.390 -26 T CA 64.670 -26 T HA 3.940 -26 T CB 68.780 -26 T C 174.590 -27 F N 122.650 -27 F H 8.740 -27 F CA 61.580 -27 F HA 3.430 -27 F CB 39.640 -27 F C 177.680 -28 G N 107.040 -28 G H 8.060 -28 G CA 44.950 -28 G HA2 3.630 -28 G HA3 3.470 -28 G C 169.040 -29 D N 117.550 -29 D H 7.360 -29 D CA 51.650 -29 D HA 4.650 -29 D CB 42.560 -29 D C 178.370 -30 V N 119.460 -30 V H 8.130 -30 V CA 61.800 -30 V HA 4.230 -30 V CB 31.170 -30 V C 177.480 -31 N N 123.540 -31 N H 9.080 -31 N CA 52.920 -31 N HA 3.870 -31 N CB 35.650 -31 N C 173.360 -32 H N 120.920 -32 H H 8.240 -32 H CA 53.990 -32 H CB 25.190 -32 H C 172.260 -33 T N 112.950 -33 T H 6.670 -33 T CA 58.160 -33 T HA 4.500 -33 T CB 73.090 -33 T C 173.510 -34 N N 120.390 -34 N H 9.860 -34 N CA 55.290 -34 N HA 5.020 -34 N CB 37.980 -34 N C 177.230 -35 G N 112.000 -35 G H 9.310 -35 G CA 45.740 -35 G HA2 4.340 -35 G HA3 3.920 -35 G C 174.830 -36 N N 117.330 -36 N H 8.560 -36 N CA 52.800 -36 N HA 4.990 -36 N CB 41.480 -36 N C 174.820 -37 V N 122.890 -37 V H 7.950 -37 V CA 62.970 -37 V HA 3.640 -37 V CB 30.500 -37 V C 176.190 -38 T N 120.950 -38 T H 8.880 -38 T CA 59.570 -38 T HA 4.690 -38 T CB 72.860 -38 T C 174.760 -39 D N 118.900 -39 D H 8.750 -39 D CA 56.760 -39 D HA 4.490 -39 D CB 39.920 -39 D C 177.770 -40 A N 119.940 -40 A H 7.860 -40 A CA 53.640 -40 A HA 4.140 -40 A CB 18.700 -40 A C 178.050 -41 N N 113.700 -41 N H 7.480 -41 N CA 51.240 -41 N HA 4.450 -41 N CB 37.390 -41 N C 174.850 -42 S N 112.270 -42 S H 7.120 -42 S CA 60.270 -42 S CB 63.580 -42 S C 175.010 -43 G N 110.440 -43 G H 8.340 -43 G CA 45.080 -43 G HA2 4.030 -43 G HA3 3.640 -43 G C 172.990 -44 G N 106.980 -44 G H 7.720 -44 G CA 45.790 -44 G HA2 4.730 -44 G HA3 4.730 -44 G C 170.290 -45 F N 116.820 -45 F H 9.110 -45 F CA 57.130 -45 F HA 5.950 -45 F CB 42.750 -45 F C 177.520 -46 Y N 121.260 -46 Y H 8.800 -46 Y CA 57.470 -46 Y HA 5.190 -46 Y CB 41.590 -46 Y C 175.400 -47 G N 115.530 -47 G H 8.490 -47 G CA 44.510 -47 G HA2 4.520 -47 G HA3 3.300 -47 G C 173.880 -48 G N 110.540 -48 G H 7.720 -48 G CA 45.020 -48 G HA2 4.240 -48 G HA3 4.110 -48 G C 172.110 -49 S N 113.350 -49 S H 8.340 -49 S CA 60.390 -49 S HA 4.870 -49 S CB 63.430 -49 S C 176.450 -50 L N 121.590 -50 L H 8.270 -50 L CA 53.760 -50 L HA 4.500 -50 L CB 42.830 -50 L C 172.480 -51 S N 110.440 -51 S H 6.700 -51 S CA 55.540 -51 S HA 4.170 -51 S CB 65.220 -51 S C 171.740 -52 G N 102.880 -52 G H 8.550 -52 G CA 45.340 -52 G HA2 4.990 -52 G HA3 4.990 -52 G C 172.750 -53 S N 112.750 -53 S H 8.490 -53 S CA 57.910 -53 S HA 5.420 -53 S CB 64.160 -53 S C 176.840 -54 Q N 117.650 -54 Q H 8.150 -54 Q CA 54.480 -54 Q HA 6.060 -54 Q CB 37.980 -54 Q C 175.240 -55 Y N 121.630 -55 Y H 9.160 -55 Y CA 57.140 -55 Y HA 5.020 -55 Y CB 42.730 -55 Y C 172.360 -56 A N 128.370 -56 A H 7.820 -56 A CA 49.700 -56 A HA 4.340 -56 A CB 24.270 -56 A C 174.330 -57 I N 116.860 -57 I H 7.060 -57 I CA 60.560 -57 I HA 3.980 -57 I CB 40.540 -57 I C 170.720 -58 S N 117.220 -58 S H 7.330 -58 S CA 55.970 -58 S HA 5.180 -58 S CB 65.980 -58 S C 172.710 -59 S N 114.370 -59 S H 8.600 -59 S CA 57.900 -59 S HA 2.790 -59 S CB 65.320 -59 S C 170.510 -60 T N 120.820 -60 T H 8.210 -60 T CA 62.500 -60 T HA 4.200 -60 T CB 67.960 -60 T C 175.120 -61 A N 127.670 -61 A H 8.360 -61 A CA 53.800 -61 A HA 4.200 -61 A CB 18.180 -61 A C 179.150 -62 N N 110.980 -62 N H 7.430 -62 N CA 51.220 -62 N HA 4.830 -62 N CB 39.380 -62 N C 175.790 -63 Q N 111.530 -63 Q H 7.090 -63 Q CA 58.520 -63 Q HA 4.200 -63 Q CB 26.890 -63 Q C 175.420 -64 V N 116.130 -64 V H 8.460 -64 V CA 63.990 -64 V HA 4.450 -64 V CB 35.520 -64 V C 176.320 -65 T N 125.730 -65 T H 9.060 -65 T CA 66.030 -65 T HA 4.810 -65 T CB 68.710 -65 T C 173.930 -66 A N 127.870 -66 A H 9.650 -66 A CA 52.310 -66 A HA 5.710 -66 A CB 24.880 -66 A C 177.230 -67 F N 113.150 -67 F H 7.900 -67 F CA 57.010 -67 F HA 5.460 -67 F CB 42.170 -67 F C 172.290 -68 V N 115.870 -68 V H 8.270 -68 V CA 60.810 -68 V HA 4.320 -68 V CB 35.700 -68 V C 176.040 -69 A N 134.910 -69 A H 10.140 -69 A CA 50.120 -69 A HA 5.420 -69 A CB 20.870 -69 A C 175.440 -70 G N 110.020 -70 G H 9.260 -70 G CA 43.600 -70 G HA2 5.610 -70 G HA3 5.610 -70 G C 173.890 -71 G N 112.000 -71 G H 8.790 -71 G HA2 4.880 -71 G HA3 4.880 -71 G C 172.200 -72 N N 126.170 -72 N H 9.470 -72 N CA 53.850 -72 N HA 5.010 -72 N CB 39.150 -72 N C 174.360 -73 L N 126.600 -73 L H 8.750 -73 L CA 54.230 -73 L HA 5.060 -73 L CB 47.000 -73 L C 175.580 -74 T N 117.110 -74 T H 8.340 -74 T CA 62.620 -74 T HA 4.050 -74 T CB 71.500 -74 T C 170.030 -75 Y N 126.650 -75 Y H 8.500 -75 Y CA 53.530 -75 Y HA 5.300 -75 Y CB 41.960 -75 Y C 175.850 -76 T N 114.160 -76 T H 7.660 -76 T CA 62.250 -76 T HA 3.340 -76 T CB 69.140 -76 T C 175.150 -77 L N 116.510 -77 L H 3.330 -77 L CA 56.930 -77 L CB 37.560 -77 L C 171.750 -78 F N 121.350 -78 F H 7.380 -78 F CA 57.250 -78 F HA 3.810 -78 F CB 38.300 -78 F C 176.240 -79 N N 120.650 -79 N H 7.640 -79 N CA 52.830 -79 N HA 4.250 -79 N CB 38.360 -79 N C 172.950 -80 E N 117.620 -80 E H 7.860 -80 E CA 54.030 -80 E HA 4.020 -80 E CB 29.860 -80 E C 175.790 -81 P CA 61.640 -81 P HA 4.400 -81 P CB 31.920 -81 P C 177.370 -82 A N 132.090 -82 A H 8.160 -82 A CA 52.800 -82 A HA 3.230 -82 A CB 18.330 -82 A C 176.770 -83 H N 117.900 -83 H H 7.500 -83 H CA 54.690 -83 H CB 22.650 -83 H C 170.960 -84 T N 113.400 -84 T H 7.060 -84 T CA 62.010 -84 T HA 4.600 -84 T CB 70.590 -84 T C 173.860 -85 L N 132.430 -85 L H 10.110 -85 L CA 53.470 -85 L HA 5.340 -85 L CB 44.590 -85 L C 175.010 -86 Y N 125.230 -86 Y H 9.480 -86 Y CA 55.710 -86 Y HA 4.880 -86 Y CB 40.380 -86 Y C 171.350 -87 G N 106.020 -87 G H 7.730 -87 G CA 43.760 -87 G HA2 5.270 -87 G HA3 5.270 -87 G C 171.820 -88 Q N 122.370 -88 Q H 8.700 -88 Q CA 54.660 -88 Q HA 5.110 -88 Q CB 31.140 -88 Q C 173.920 -89 L N 127.660 -89 L H 9.340 -89 L CA 53.720 -89 L HA 4.790 -89 L CB 45.710 -89 L C 172.980 -90 D N 125.250 -90 D H 9.450 -90 D CA 55.120 -90 D HA 5.250 -90 D CB 44.950 -90 D C 176.210 -91 S N 111.810 -91 S H 8.700 -91 S CA 56.380 -91 S HA 5.660 -91 S CB 67.090 -91 S C 173.930 -92 L N 121.970 -92 L H 8.730 -92 L CA 53.980 -92 L HA 5.250 -92 L CB 49.410 -92 L C 174.910 -93 S N 117.360 -93 S H 8.480 -93 S CA 57.190 -93 S HA 5.120 -93 S CB 65.320 -93 S C 171.640 -94 F N 121.160 -94 F H 8.930 -94 F CA 57.340 -94 F HA 5.040 -94 F CB 43.970 -94 F C 176.520 -95 G N 108.630 -95 G H 8.240 -95 G CA 46.310 -95 G HA2 4.730 -95 G HA3 4.730 -95 G C 169.690 -96 D N 120.310 -96 D H 7.990 -96 D CA 53.280 -96 D HA 5.290 -96 D CB 42.170 -96 D C 175.810 -97 G N 112.500 -97 G H 8.840 -97 G CA 45.950 -97 G C 172.810 -98 L N 126.590 -98 L H 8.670 -98 L CA 54.540 -98 L HA 4.730 -98 L CB 43.820 -98 L C 176.320 -99 S N 122.080 -99 S H 8.870 -99 S CA 58.860 -99 S HA 4.810 -99 S CB 65.860 -99 S C 173.600 -100 G N 108.400 -100 G H 8.370 -100 G CA 44.730 -100 G HA2 4.060 -100 G HA3 3.580 -100 G C 173.810 -101 G N 108.770 -101 G H 7.030 -101 G CA 44.240 -101 G HA2 3.180 -101 G HA3 3.180 -101 G C 174.070 -102 D N 117.910 -102 D H 8.350 -102 D CA 55.460 -102 D HA 4.840 -102 D CB 40.710 -102 D C 175.780 -103 T N 109.880 -103 T H 8.300 -103 T CA 61.560 -103 T HA 4.470 -103 T CB 69.370 -103 T C 174.000 -104 S N 118.150 -104 S H 7.700 -104 S CA 55.960 -104 S HA 4.790 -104 S CB 63.700 -104 S C 169.450 -105 P CA 61.980 -105 P CB 31.610 -105 P C 177.120 -106 Y N 121.300 -106 Y H 9.730 -106 Y CA 59.320 -106 Y HA 4.910 -106 Y CB 39.980 -106 Y C 177.930 -107 S N 114.830 -107 S H 8.760 -107 S CA 56.920 -107 S HA 4.380 -107 S CB 65.480 -107 S C 172.160 -108 I N 122.990 -108 I H 8.100 -108 I CA 58.500 -108 I HA 4.590 -108 I CB 37.930 -108 I C 176.640 -109 Q N 128.720 -109 Q H 9.130 -109 Q CA 59.370 -109 Q HA 3.940 -109 Q CB 29.100 -109 Q C 177.380 -110 V N 118.980 -110 V H 8.300 -110 V CA 59.390 -110 V HA 4.460 -110 V CB 31.820 -110 V C 172.930 -111 P CA 63.150 -111 P HA 4.210 -111 P CB 31.910 -111 P C 176.410 -112 D N 124.350 -112 D H 8.970 -112 D CA 55.840 -112 D HA 4.890 -112 D CB 41.170 -112 D C 174.830 -113 V N 113.490 -113 V H 6.850 -113 V CA 59.990 -113 V HA 4.480 -113 V CB 38.000 -113 V C 174.020 -114 S N 118.040 -114 S H 8.900 -114 S CA 56.920 -114 S HA 5.340 -114 S CB 65.810 -114 S C 172.640 -115 F N 121.650 -115 F H 9.350 -115 F CA 55.910 -115 F HA 5.410 -115 F CB 42.990 -115 F C 175.320 -116 G N 111.230 -116 G H 8.920 -116 G CA 43.340 -116 G HA2 5.100 -116 G HA3 4.910 -116 G C 173.390 -117 G N 107.930 -117 G H 7.910 -117 G CA 47.230 -117 G HA2 4.070 -117 G HA3 3.870 -117 G C 177.300 -118 L N 117.680 -118 L H 9.140 -118 L CA 57.580 -118 L HA 3.950 -118 L CB 41.830 -118 L C 177.110 -119 N N 112.760 -119 N H 8.800 -119 N CA 53.600 -119 N HA 4.330 -119 N CB 38.070 -119 N C 174.660 -120 L N 117.200 -120 L H 7.640 -120 L CA 53.540 -120 L HA 4.820 -120 L CB 43.110 -120 L C 176.530 -121 S N 116.910 -121 S H 8.640 -121 S CA 57.000 -121 S HA 5.720 -121 S CB 65.980 -121 S C 173.290 -122 S N 115.840 -122 S H 9.160 -122 S CA 57.330 -122 S HA 5.030 -122 S CB 66.120 -122 S C 174.160 -123 L N 120.830 -123 L H 8.570 -123 L CA 53.240 -123 L HA 4.680 -123 L CB 43.710 -123 L C 178.690 -124 Q N 127.530 -124 Q H 8.670 -124 Q CA 60.010 -124 Q HA 2.700 -124 Q CB 26.800 -124 Q C 177.420 -125 A N 114.590 -125 A H 7.920 -125 A CA 53.850 -125 A HA 3.810 -125 A CB 18.550 -125 A C 178.990 -126 Q N 114.170 -126 Q H 7.250 -126 Q CA 56.760 -126 Q HA 4.180 -126 Q CB 29.770 -126 Q C 177.870 -127 G N 105.920 -127 G H 8.030 -127 G CA 46.170 -127 G HA2 3.810 -127 G HA3 3.810 -127 G C 176.160 -128 H N 121.860 -128 H H 9.270 -128 H CA 53.950 -128 H HA 4.010 -128 H CB 27.620 -128 H C 173.740 -129 D N 115.460 -129 D H 7.740 -129 D CA 54.960 -129 D HA 4.890 -129 D CB 41.290 -129 D C 177.570 -130 G N 107.840 -130 G H 7.740 -130 G CA 45.570 -130 G HA2 4.130 -130 G HA3 4.130 -130 G C 174.790 -131 V N 123.790 -131 V H 8.700 -131 V CA 65.700 -131 V HA 4.110 -131 V CB 31.970 -131 V C 176.050 -132 V N 120.970 -132 V H 7.500 -132 V CA 67.910 -132 V HA 3.320 -132 V CB 31.610 -132 V C 176.470 -133 H N 119.470 -133 H H 7.860 -133 H CA 62.180 -133 H HA 4.310 -133 H CB 31.420 -133 H C 177.970 -134 Q N 114.770 -134 Q H 8.560 -134 Q CA 60.100 -134 Q HA 4.170 -134 Q CB 29.310 -134 Q C 180.960 -135 V N 118.130 -135 V H 8.930 -135 V CA 67.030 -135 V HA 3.560 -135 V CB 31.660 -135 V C 178.120 -136 V N 118.960 -136 V H 8.290 -136 V CA 67.710 -136 V HA 3.500 -136 V CB 31.710 -136 V C 176.770 -137 Y N 121.530 -137 Y H 9.610 -137 Y CA 61.600 -137 Y HA 4.670 -137 Y CB 38.060 -137 Y C 179.950 -138 G N 106.020 -138 G H 7.900 -138 G CA 48.060 -138 G HA2 3.960 -138 G HA3 3.960 -138 G C 176.840 -139 L N 122.980 -139 L H 7.630 -139 L CA 59.120 -139 L HA 3.770 -139 L CB 41.190 -139 L C 179.300 -140 M N 115.270 -140 M H 8.090 -140 M CA 60.220 -140 M HA 4.010 -140 M CB 34.250 -140 M C 175.680 -141 S N 110.780 -141 S H 7.420 -141 S CA 56.370 -141 S HA 4.980 -141 S CB 63.450 -141 S C 174.450 -142 G N 111.920 -142 G H 8.350 -142 G CA 47.070 -142 G HA2 3.600 -142 G HA3 3.600 -142 G C 173.520 -143 D N 120.480 -143 D H 8.820 -143 D CA 52.400 -143 D HA 4.970 -143 D CB 42.300 -143 D C 176.610 -144 T N 114.850 -144 T H 8.540 -144 T CA 61.960 -144 T HA 4.230 -144 T CB 67.810 -144 T C 175.390 -145 G N 112.920 -145 G H 8.850 -145 G CA 48.460 -145 G HA2 4.070 -145 G HA3 3.720 -145 G C 176.430 -146 A N 125.370 -146 A H 9.000 -146 A CA 55.220 -146 A HA 4.250 -146 A CB 17.380 -146 A C 180.160 -147 L N 119.730 -147 L H 8.050 -147 L CA 57.620 -147 L HA 4.010 -147 L CB 40.370 -147 L C 177.650 -148 E N 119.270 -148 E H 8.960 -148 E CA 61.920 -148 E HA 3.640 -148 E CB 29.250 -148 E C 178.070 -149 T N 117.230 -149 T H 8.510 -149 T CA 67.040 -149 T HA 3.990 -149 T CB 68.710 -149 T C 177.190 -150 A N 125.010 -150 A H 7.870 -150 A CA 55.000 -150 A HA 4.200 -150 A CB 17.350 -150 A C 181.510 -151 L N 118.360 -151 L H 9.060 -151 L CA 57.440 -151 L HA 3.800 -151 L CB 41.930 -151 L C 179.050 -152 N N 119.990 -152 N H 8.750 -152 N CA 55.680 -152 N HA 4.570 -152 N CB 37.040 -152 N C 178.990 -153 G N 107.090 -153 G H 7.620 -153 G CA 46.950 -153 G HA2 4.180 -153 G HA3 3.970 -153 G C 175.640 -154 I N 122.200 -154 I H 7.220 -154 I CA 64.210 -154 I HA 3.830 -154 I CB 39.750 -154 I C 178.660 -155 L N 116.760 -155 L H 8.690 -155 L CA 56.830 -155 L HA 4.020 -155 L CB 41.260 -155 L C 179.190 -156 D N 121.730 -156 D H 7.950 -156 D CA 57.600 -156 D HA 4.580 -156 D CB 41.170 -156 D C 179.280 -157 D N 117.830 -157 D H 7.480 -157 D CA 56.700 -157 D HA 4.400 -157 D CB 40.030 -157 D C 176.540 -158 Y N 115.870 -158 Y H 7.720 -158 Y CA 56.980 -158 Y HA 4.630 -158 Y CB 39.630 -158 Y C 176.060 -159 G N 108.410 -159 G H 8.030 -159 G CA 45.950 -159 G HA2 4.070 -159 G HA3 4.070 -159 G C 174.490 -160 L N 118.540 -160 L H 7.350 -160 L CA 52.750 -160 L HA 4.790 -160 L CB 45.490 -160 L C 174.640 -161 S N 113.450 -161 S H 8.510 -161 S CA 58.770 -161 S HA 4.680 -161 S CB 67.380 -161 S C 175.560 -162 V N 110.980 -162 V H 9.320 -162 V CA 64.190 -162 V HA 4.080 -162 V CB 31.080 -162 V C 175.520 -163 N N 118.110 -163 N H 8.430 -163 N CA 54.280 -163 N HA 4.860 -163 N CB 38.730 -163 N C 175.500 -164 S N 120.140 -164 S H 8.020 -164 S CA 59.210 -164 S HA 4.640 -164 S CB 63.170 -164 S C 172.320 -165 T N 111.790 -165 T H 8.440 -165 T CA 60.060 -165 T HA 5.030 -165 T CB 70.930 -165 T C 176.740 -166 F N 118.690 -166 F H 7.920 -166 F CA 64.840 -166 F HA 3.530 -166 F CB 36.300 -166 F C 177.740 -167 D N 117.000 -167 D H 9.000 -167 D CA 57.410 -167 D HA 4.770 -167 D CB 39.680 -167 D C 180.440 -168 Q N 121.160 -168 Q H 8.030 -168 Q CA 59.170 -168 Q HA 4.110 -168 Q CB 28.590 -168 Q C 179.860 -169 V N 121.410 -169 V H 8.640 -169 V CA 66.030 -169 V HA 3.600 -169 V CB 31.550 -169 V C 179.220 -170 A N 125.340 -170 A H 9.300 -170 A CA 55.410 -170 A HA 4.070 -170 A CB 19.480 -170 A C 180.160 -171 A N 118.520 -171 A H 7.700 -171 A CA 54.740 -171 A HA 4.230 -171 A CB 18.040 -171 A C 180.110 -172 A N 118.200 -172 A H 7.580 -172 A CA 54.040 -172 A HA 4.430 -172 A CB 20.220 -172 A C 179.270 -173 T N 105.210 -173 T H 7.730 -173 T CA 62.070 -173 T HA 4.320 -173 T CB 70.280 -173 T C 175.410 -174 A N 125.450 -174 A H 7.470 -174 A CA 53.250 -174 A HA 4.440 -174 A CB 18.890 -174 A C 178.180 -175 V N 118.330 -175 V H 7.900 -175 V CA 62.820 -175 V HA 4.210 -175 V CB 32.710 -175 V C 177.160 -176 G N 111.670 -176 G H 8.370 -176 G CA 45.230 -176 G HA2 4.080 -176 G HA3 4.080 -176 G C 174.220 -177 V N 119.260 -177 V H 8.000 -177 V CA 62.330 -177 V HA 4.160 -177 V CB 32.780 -177 V C 176.450 -178 Q N 124.130 -178 Q H 8.490 -178 Q CA 55.790 -178 Q HA 4.370 -178 Q CB 29.580 -178 Q C 175.850 - -S2 -9 0.899988849406 S -12 0.859043950926 G -43 0.65450804556 G -47 0.849839559446 G -58 0.911012615259 S -70 0.931695561 G -100 0.59190562882 G -116 0.914986597483 G -121 0.910251050606 S -131 0.774517219153 V -135 0.921167755277 V -156 0.925921591046 D -170 0.868893106099 A -171 0.860645137041 A - -pH -5.60 diff --git a/train_model/shifts/R140_bmr4340.tab b/train_model/shifts/R140_bmr4340.tab deleted file mode 100644 index 9a909fd..0000000 --- a/train_model/shifts/R140_bmr4340.tab +++ /dev/null @@ -1,2005 +0,0 @@ -DATA SEQUENCE EEASSTGRNFNVEKINGEWHTIILASDKREKIEDNGNFRLFLEQIHVLEKSLVKFHTVRDEECSELSMVADKTEKAGEYSVTYDGFNTFTIPKTDYDNFLMAHLINEKDGETFQLMGLYGREPDLSSDIKERFAQLCEEHGILRENIIDLSNANRCLQARE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 E HA 4.120 -1 E HB2 2.160 -1 E HB3 2.160 -1 E HG2 2.340 -1 E HG3 2.340 -1 E C 171.550 -1 E CA 55.360 -1 E CB 30.560 -1 E CG 35.260 -1 E CD 183.260 -2 E H 8.470 -2 E HA 4.870 -2 E HB2 1.920 -2 E HB3 1.920 -2 E HG2 2.380 -2 E HG3 2.170 -2 E C 175.350 -2 E CA 55.160 -2 E CB 32.060 -2 E CG 37.060 -2 E CD 183.460 -2 E N 119.400 -3 A H 8.840 -3 A HA 4.780 -3 A HB 1.400 -3 A C 174.950 -3 A CA 51.060 -3 A CB 23.760 -3 A N 124.800 -4 S H 8.100 -4 S HA 4.830 -4 S HB2 3.840 -4 S HB3 3.670 -4 S C 176.350 -4 S CA 54.760 -4 S CB 65.960 -4 S N 111.400 -5 S H 9.270 -5 S HB2 3.650 -5 S HB3 3.090 -5 S C 174.050 -5 S CA 60.360 -5 S CB 60.360 -5 S N 120.100 -6 T H 7.160 -6 T HA 3.960 -6 T HB 4.410 -6 T HG2 1.140 -6 T C 174.950 -6 T CA 61.160 -6 T CB 68.460 -6 T CG2 21.160 -6 T N 108.300 -7 G H 7.660 -7 G HA2 4.360 -7 G HA3 3.860 -7 G C 174.750 -7 G CA 44.260 -7 G N 110.300 -8 R H 8.620 -8 R HA 4.220 -8 R HB2 1.830 -8 R HB3 1.830 -8 R HG2 1.720 -8 R HG3 1.720 -8 R HD2 3.230 -8 R HD3 3.230 -8 R HE 7.150 -8 R C 176.750 -8 R CA 57.360 -8 R CB 30.160 -8 R CG 27.060 -8 R CD 43.160 -8 R N 120.100 -8 R NE 85.300 -9 N H 8.640 -9 N HA 4.680 -9 N HB2 2.940 -9 N HB3 2.910 -9 N HD21 7.740 -9 N HD22 6.970 -9 N C 174.850 -9 N CA 52.660 -9 N CB 37.860 -9 N CG 178.160 -9 N N 115.000 -9 N ND2 113.000 -10 F H 7.760 -10 F HA 4.220 -10 F HB2 3.560 -10 F HB3 2.950 -10 F HD1 7.220 -10 F HD2 7.220 -10 F HE1 7.170 -10 F HE2 7.170 -10 F HZ 7.080 -10 F C 174.850 -10 F CA 58.060 -10 F CB 39.760 -10 F CD1 132.760 -10 F CD2 132.760 -10 F CE1 130.160 -10 F CE2 130.160 -10 F CZ 127.760 -10 F N 121.300 -11 N H 7.720 -11 N HA 4.730 -11 N HB2 2.480 -11 N HB3 2.250 -11 N HD21 7.270 -11 N HD22 6.800 -11 N C 173.950 -11 N CA 50.460 -11 N CB 38.160 -11 N CG 176.960 -11 N N 127.400 -11 N ND2 110.300 -12 V H 8.080 -12 V HA 3.180 -12 V HB 2.060 -12 V HG1 1.130 -12 V HG2 0.950 -12 V C 175.150 -12 V CA 64.060 -12 V CB 31.760 -12 V CG1 21.960 -12 V CG2 19.160 -12 V N 123.000 -13 E H 8.070 -13 E HA 3.750 -13 E HB2 1.870 -13 E HB3 1.870 -13 E HG2 2.210 -13 E HG3 2.110 -13 E C 179.150 -13 E CA 59.260 -13 E CB 28.560 -13 E CG 36.560 -13 E CD 184.460 -13 E N 117.800 -14 K H 7.330 -14 K HA 3.970 -14 K HB2 1.310 -14 K HB3 0.980 -14 K HG2 0.990 -14 K HG3 0.990 -14 K HD2 1.110 -14 K HD3 1.000 -14 K HE2 2.590 -14 K HE3 2.550 -14 K C 178.050 -14 K CA 57.360 -14 K CB 31.460 -14 K CG 25.560 -14 K CD 28.660 -14 K CE 41.360 -14 K N 114.500 -15 I H 7.630 -15 I HA 4.920 -15 I HB 2.290 -15 I HG12 2.020 -15 I HG13 2.020 -15 I HG2 1.100 -15 I HD1 0.730 -15 I C 174.550 -15 I CA 61.660 -15 I CB 37.860 -15 I CG1 24.760 -15 I CG2 18.360 -15 I CD1 14.560 -15 I N 109.800 -16 N H 7.090 -16 N HA 4.400 -16 N HB2 2.760 -16 N HB3 2.720 -16 N HD21 7.780 -16 N HD22 7.220 -16 N C 176.750 -16 N CA 54.760 -16 N CB 41.360 -16 N CG 175.660 -16 N N 119.000 -16 N ND2 115.700 -17 G H 9.350 -17 G HA2 4.400 -17 G HA3 3.750 -17 G C 172.250 -17 G CA 44.460 -17 G N 111.400 -18 E H 8.340 -18 E HA 4.450 -18 E HB2 1.830 -18 E HB3 1.830 -18 E HG2 2.230 -18 E HG3 1.990 -18 E C 175.650 -18 E CA 56.760 -18 E CB 30.560 -18 E CG 36.560 -18 E CD 183.560 -18 E N 121.100 -19 W H 7.470 -19 W HA 4.790 -19 W HB2 3.040 -19 W HB3 2.020 -19 W HD1 6.690 -19 W HE1 10.160 -19 W HE3 7.110 -19 W HZ2 7.100 -19 W HZ3 6.560 -19 W HH2 6.500 -19 W C 172.850 -19 W CA 55.460 -19 W CB 37.160 -19 W CD1 126.360 -19 W CE3 118.860 -19 W CZ2 113.260 -19 W CZ3 120.960 -19 W CH2 123.060 -19 W N 121.800 -19 W NE1 129.200 -20 H H 8.960 -20 H HA 5.150 -20 H HB2 3.000 -20 H HB3 2.860 -20 H HD2 6.610 -20 H HE1 7.900 -20 H C 176.950 -20 H CA 54.760 -20 H CB 33.060 -20 H CD2 120.160 -20 H CE1 137.760 -20 H N 112.900 -21 T H 10.390 -21 T HA 4.310 -21 T HB 4.500 -21 T HG2 1.020 -21 T C 172.550 -21 T CA 64.860 -21 T CB 69.660 -21 T CG2 22.260 -21 T N 121.800 -22 I H 8.980 -22 I HA 4.120 -22 I HB 1.620 -22 I HG12 1.140 -22 I HG13 1.140 -22 I HG2 0.940 -22 I HD1 0.650 -22 I C 174.350 -22 I CA 60.860 -22 I CB 37.160 -22 I CG1 26.860 -22 I CG2 18.160 -22 I CD1 9.460 -22 I N 127.400 -23 I H 7.480 -23 I HA 4.870 -23 I HB 1.120 -23 I HG12 1.430 -23 I HG13 1.100 -23 I HG2 0.860 -23 I HD1 0.740 -23 I C 174.350 -23 I CA 59.460 -23 I CB 41.760 -23 I CG1 27.860 -23 I CG2 21.160 -23 I CD1 13.260 -23 I N 114.500 -24 L H 8.290 -24 L HA 5.250 -24 L HB2 1.540 -24 L HB3 1.360 -24 L HG 1.400 -24 L HD1 1.160 -24 L HD2 0.950 -24 L C 173.950 -24 L CA 53.460 -24 L CB 47.060 -24 L CG 26.660 -24 L CD1 23.260 -24 L CD2 25.760 -24 L N 122.700 -25 A H 9.070 -25 A HA 5.390 -25 A HB 1.400 -25 A C 175.950 -25 A CA 50.460 -25 A CB 26.460 -25 A N 122.000 -26 S H 7.320 -26 S HA 5.290 -26 S HB2 3.930 -26 S HB3 3.040 -26 S C 173.450 -26 S CA 55.960 -26 S CB 66.460 -26 S N 112.100 -27 D H 8.730 -27 D HA 4.700 -27 D HB2 3.100 -27 D HB3 2.600 -27 D C 176.250 -27 D CA 54.760 -27 D CB 39.760 -27 D CG 179.260 -27 D N 122.500 -28 K H 8.240 -28 K HA 4.540 -28 K HB2 1.360 -28 K HB3 1.170 -28 K HG2 1.400 -28 K HG3 1.400 -28 K HD2 1.680 -28 K HD3 1.680 -28 K HE2 2.970 -28 K HE3 2.970 -28 K C 175.850 -28 K CA 55.360 -28 K CB 32.360 -28 K CG 25.260 -28 K CD 29.360 -28 K CE 42.160 -28 K N 122.200 -29 R H 8.590 -29 R HA 3.370 -29 R HB2 1.680 -29 R HB3 1.680 -29 R HG2 1.860 -29 R HG3 1.310 -29 R HD2 3.280 -29 R HD3 3.180 -29 R HE 7.560 -29 R C 177.050 -29 R CA 60.160 -29 R CB 30.560 -29 R CG 29.160 -29 R CD 43.160 -29 R N 126.700 -29 R NE 85.100 -30 E H 9.370 -30 E HA 4.030 -30 E HB2 1.920 -30 E HB3 1.920 -30 E HG2 2.150 -30 E HG3 2.010 -30 E C 178.350 -30 E CA 58.660 -30 E CB 28.060 -30 E CG 35.560 -30 E CD 183.560 -30 E N 114.700 -31 K H 7.470 -31 K HA 4.080 -31 K HB2 1.550 -31 K HB3 1.480 -31 K HG2 0.720 -31 K HG3 -0.240 -31 K HD2 1.540 -31 K HD3 1.150 -31 K HE2 2.480 -31 K HE3 2.480 -31 K C 177.050 -31 K CA 56.660 -31 K CB 31.960 -31 K CG 23.760 -31 K CD 27.560 -31 K CE 41.960 -31 K N 115.900 -32 I H 7.500 -32 I HA 4.260 -32 I HB 2.000 -32 I HG12 1.420 -32 I HG13 0.860 -32 I HG2 0.650 -32 I HD1 0.710 -32 I C 175.150 -32 I CA 60.760 -32 I CB 38.760 -32 I CG1 26.860 -32 I CG2 19.460 -32 I CD1 15.060 -32 I N 106.000 -33 E H 6.630 -33 E HA 4.080 -33 E HB2 2.200 -33 E HB3 1.830 -33 E HG2 2.550 -33 E HG3 2.180 -33 E C 175.350 -33 E CA 56.260 -33 E CB 30.760 -33 E CG 37.060 -33 E CD 182.960 -33 E N 120.800 -34 D H 8.400 -34 D HA 4.080 -34 D HB2 2.530 -34 D HB3 2.530 -34 D C 177.050 -34 D CA 57.560 -34 D CB 40.860 -34 D CG 179.460 -34 D N 117.800 -35 N H 8.870 -35 N HA 4.640 -35 N HB2 2.950 -35 N HB3 2.950 -35 N HD21 7.470 -35 N HD22 6.970 -35 N C 175.250 -35 N CA 53.960 -35 N CB 37.860 -35 N CG 177.960 -35 N N 116.400 -35 N ND2 113.200 -36 G H 8.770 -36 G HA2 4.080 -36 G HA3 3.560 -36 G C 176.450 -36 G CA 45.060 -36 G N 109.600 -37 N H 9.270 -37 N HA 4.450 -37 N HB2 2.670 -37 N HB3 2.480 -37 N HD21 7.370 -37 N HD22 6.940 -37 N C 175.550 -37 N CA 54.160 -37 N CB 37.060 -37 N CG 175.860 -37 N N 120.800 -37 N ND2 111.700 -38 F H 8.580 -38 F HA 4.310 -38 F HB2 3.280 -38 F HB3 2.430 -38 F HD1 7.040 -38 F HD2 7.040 -38 F HE1 7.560 -38 F HE2 7.560 -38 F HZ 7.600 -38 F C 174.350 -38 F CA 57.960 -38 F CB 37.160 -38 F CD1 130.460 -38 F CD2 130.460 -38 F CE1 132.060 -38 F CE2 132.060 -38 F CZ 132.160 -38 F N 115.000 -39 R H 7.120 -39 R HA 3.890 -39 R HB2 1.920 -39 R HB3 1.180 -39 R HG2 1.680 -39 R HG3 1.680 -39 R HD2 3.290 -39 R HD3 3.050 -39 R HE 7.500 -39 R C 172.650 -39 R CA 54.760 -39 R CB 27.860 -39 R CG 29.160 -39 R CD 43.660 -39 R N 123.700 -39 R NE 85.500 -40 L H 6.660 -40 L HA 4.220 -40 L HB2 1.080 -40 L HB3 0.560 -40 L HG 0.670 -40 L HD1 0.030 -40 L HD2 -0.400 -40 L C 176.150 -40 L CA 52.860 -40 L CB 44.960 -40 L CG 25.460 -40 L CD1 22.960 -40 L CD2 23.760 -40 L N 123.900 -41 F H 8.640 -41 F HA 4.730 -41 F HB2 3.190 -41 F HB3 2.330 -41 F HD1 7.170 -41 F HD2 7.170 -41 F HE1 7.270 -41 F HE2 7.270 -41 F HZ 7.170 -41 F C 174.950 -41 F CA 56.760 -41 F CB 36.560 -41 F CZ 128.960 -41 F N 123.700 -42 L H 8.380 -42 L HA 3.840 -42 L HB2 1.540 -42 L HB3 1.030 -42 L HG 0.980 -42 L HD1 -0.170 -42 L HD2 -0.300 -42 L C 174.650 -42 L CA 56.060 -42 L CB 42.660 -42 L CG 26.560 -42 L CD1 21.460 -42 L CD2 25.060 -42 L N 129.100 -43 E H 8.980 -43 E HA 4.920 -43 E HB2 1.980 -43 E HB3 1.640 -43 E HG2 2.380 -43 E HG3 2.300 -43 E C 177.050 -43 E CA 55.860 -43 E CB 32.460 -43 E CG 35.260 -43 E CD 183.260 -43 E N 120.800 -44 Q H 7.330 -44 Q HA 5.150 -44 Q HB2 1.780 -44 Q HB3 1.730 -44 Q HG2 2.050 -44 Q HG3 2.050 -44 Q HE21 7.590 -44 Q HE22 6.700 -44 Q C 173.650 -44 Q CA 54.360 -44 Q CB 33.660 -44 Q CG 33.760 -44 Q CD 179.460 -44 Q N 114.500 -44 Q NE2 111.200 -45 I H 8.790 -45 I HA 4.560 -45 I HB 1.870 -45 I HG12 1.390 -45 I HG13 1.390 -45 I HG2 0.520 -45 I HD1 0.090 -45 I C 175.250 -45 I CA 60.760 -45 I CB 40.160 -45 I CG1 27.260 -45 I CG2 17.360 -45 I CD1 11.760 -45 I N 120.400 -46 H H 9.360 -46 H HA 5.390 -46 H HB2 3.090 -46 H HB3 2.900 -46 H HD2 6.800 -46 H HE1 7.890 -46 H C 174.150 -46 H CA 53.260 -46 H CB 31.460 -46 H CD2 118.660 -46 H CE1 137.860 -46 H N 127.000 -47 V H 8.730 -47 V HA 3.890 -47 V HB 1.970 -47 V HG1 0.870 -47 V HG2 0.860 -47 V C 174.950 -47 V CA 63.560 -47 V CB 32.060 -47 V CG1 22.260 -47 V CG2 21.160 -47 V N 126.700 -48 L H 8.210 -48 L HA 4.730 -48 L HB2 1.630 -48 L HB3 1.630 -48 L HG 1.420 -48 L HD1 0.770 -48 L HD2 0.760 -48 L C 176.250 -48 L CA 53.260 -48 L CB 42.960 -48 L CG 27.360 -48 L CD1 25.260 -48 L CD2 23.260 -48 L N 129.500 -49 E H 8.310 -49 E HA 3.930 -49 E HB2 2.090 -49 E HB3 1.970 -49 E HG2 2.320 -49 E HG3 2.220 -49 E C 178.250 -49 E CA 60.160 -49 E CB 29.660 -49 E CG 36.260 -49 E CD 183.660 -49 E N 119.400 -50 K H 8.620 -50 K HA 4.590 -50 K HB2 2.110 -50 K HB3 1.780 -50 K HG2 1.400 -50 K HG3 1.400 -50 K HD2 1.680 -50 K HD3 1.680 -50 K HE2 2.960 -50 K HE3 2.960 -50 K C 175.250 -50 K CA 55.360 -50 K CB 33.560 -50 K CG 25.060 -50 K CD 29.360 -50 K CE 42.160 -50 K N 114.500 -51 S H 7.330 -51 S HA 5.500 -51 S HB2 4.040 -51 S HB3 3.570 -51 S C 172.150 -51 S CA 57.160 -51 S CB 66.560 -51 S N 112.100 -52 L H 9.120 -52 L HA 4.990 -52 L HB2 1.440 -52 L HB3 0.980 -52 L HG 1.160 -52 L HD1 0.640 -52 L HD2 0.030 -52 L C 175.450 -52 L CA 53.060 -52 L CB 45.160 -52 L CG 26.560 -52 L CD1 24.260 -52 L CD2 23.860 -52 L N 118.700 -53 V H 9.240 -53 V HA 4.590 -53 V HB 2.060 -53 V HG1 0.940 -53 V HG2 0.780 -53 V C 175.050 -53 V CA 62.060 -53 V CB 32.460 -53 V CG1 20.860 -53 V CG2 20.460 -53 V N 122.700 -55 K HB3 1.540 -55 K HG2 1.280 -55 K HG3 1.150 -55 K HD2 1.450 -55 K HD3 1.450 -55 K HE2 2.770 -55 K HE3 2.730 -55 K C 174.150 -55 K CA 54.960 -55 K CB 34.260 -55 K CG 24.760 -55 K CD 29.160 -55 K CE 41.860 -55 K N 122.300 -56 F H 9.160 -56 F HA 5.580 -56 F HB2 2.670 -56 F HB3 2.580 -56 F HD1 6.610 -56 F HD2 6.610 -56 F HE1 6.630 -56 F HE2 6.630 -56 F HZ 6.910 -56 F C 176.750 -56 F CA 55.560 -56 F CB 44.260 -56 F CD1 131.860 -56 F CD2 131.860 -56 F CE1 131.860 -56 F CE2 131.860 -56 F CZ 131.460 -56 F N 122.300 -57 H H 9.020 -57 H HA 5.760 -57 H HB2 3.280 -57 H HB3 3.180 -57 H HD2 6.750 -57 H HE1 8.300 -57 H C 174.150 -57 H CA 56.460 -57 H CB 32.860 -57 H CD2 119.160 -57 H CE1 136.360 -57 H N 113.800 -58 T H 9.050 -58 T HA 4.830 -58 T HB 4.120 -58 T HG2 0.950 -58 T C 172.550 -58 T CA 59.760 -58 T CB 70.760 -58 T CG2 20.660 -58 T N 112.600 -59 V H 9.050 -59 V HA 4.830 -59 V HB 2.010 -59 V HG1 0.920 -59 V HG2 0.820 -59 V C 175.250 -59 V CA 61.260 -59 V CB 33.760 -59 V CG1 22.260 -59 V CG2 21.160 -59 V N 122.300 -60 R H 8.410 -60 R HA 4.590 -60 R HB2 1.750 -60 R HB3 1.710 -60 R HG2 1.510 -60 R HG3 1.510 -60 R HD2 3.160 -60 R HD3 3.160 -60 R HE 7.150 -60 R C 175.850 -60 R CA 54.960 -60 R CB 31.860 -60 R CG 26.860 -60 R CD 43.160 -60 R N 127.400 -60 R NE 85.300 -61 D H 9.410 -61 D HA 4.220 -61 D HB2 2.810 -61 D HB3 2.720 -61 D C 174.950 -61 D CA 56.060 -61 D CB 39.260 -61 D CG 181.060 -61 D N 127.000 -62 E H 8.380 -62 E HA 3.750 -62 E HB2 2.200 -62 E HB3 2.200 -62 E HG2 2.210 -62 E HG3 2.110 -62 E C 175.150 -62 E CA 57.560 -62 E CB 28.260 -62 E CG 36.560 -62 E CD 184.460 -62 E N 110.300 -63 E H 8.000 -63 E HA 4.590 -63 E HB2 2.030 -63 E HB3 1.960 -63 E HG2 2.280 -63 E HG3 2.170 -63 E C 176.050 -63 E CA 55.060 -63 E CB 31.960 -63 E CG 36.060 -63 E CD 184.060 -63 E N 119.900 -64 C H 8.930 -64 C HA 5.350 -64 C HB2 3.200 -64 C HB3 2.800 -64 C C 174.550 -64 C CA 56.260 -64 C CB 45.160 -64 C N 123.900 -65 S H 8.900 -65 S HA 4.780 -65 S HB2 3.790 -65 S HB3 3.650 -65 S C 172.950 -65 S CA 57.560 -65 S CB 65.060 -65 S N 118.000 -66 E H 8.670 -66 E HA 4.730 -66 E HB2 1.970 -66 E HB3 1.970 -66 E HG2 2.190 -66 E HG3 2.100 -66 E C 175.650 -66 E CA 56.060 -66 E CB 31.960 -66 E CG 36.560 -66 E CD 183.560 -66 E N 123.700 -67 L H 8.600 -67 L HA 4.590 -67 L HB2 1.400 -67 L HB3 1.400 -67 L HG 1.280 -67 L HD1 0.670 -67 L HD2 0.460 -67 L C 174.150 -67 L CA 55.160 -67 L CB 45.460 -67 L CG 27.060 -67 L CD1 24.760 -67 L CD2 25.760 -67 L N 124.800 -68 S H 8.550 -68 S HA 5.600 -68 S HB2 3.600 -68 S HB3 3.600 -68 S C 173.450 -68 S CA 56.660 -68 S CB 65.260 -68 S N 118.700 -69 M H 9.120 -69 M HA 4.730 -69 M HB2 1.920 -69 M HB3 1.780 -69 M HG2 2.400 -69 M HG3 2.020 -69 M HE 2.070 -69 M C 173.450 -69 M CA 54.560 -69 M CB 36.960 -69 M CG 32.160 -69 M CE 16.460 -69 M N 121.300 -70 V H 8.550 -70 V HA 4.590 -70 V HB 1.970 -70 V HG1 0.940 -70 V HG2 0.870 -70 V C 174.150 -70 V CA 61.660 -70 V CB 32.860 -70 V CG1 21.460 -70 V CG2 21.460 -70 V N 122.000 -71 A H 9.450 -71 A HA 5.340 -71 A HB 1.120 -71 A C 176.250 -71 A CA 48.960 -71 A CB 21.160 -71 A N 130.700 -72 D H 8.930 -72 D HA 5.110 -72 D HB2 2.720 -72 D HB3 2.480 -72 D C 176.250 -72 D CA 53.960 -72 D CB 43.860 -72 D CG 179.660 -72 D N 123.200 -73 K H 8.220 -73 K HA 3.930 -73 K HB2 1.870 -73 K HB3 1.590 -73 K HG2 1.360 -73 K HG3 1.320 -73 K HD2 1.680 -73 K HD3 1.680 -73 K HE2 2.970 -73 K HE3 2.970 -73 K C 177.650 -73 K CA 57.360 -73 K CB 33.060 -73 K CG 25.060 -73 K CD 29.360 -73 K CE 41.860 -73 K N 120.800 -74 T H 7.880 -74 T HA 4.710 -74 T HB 4.530 -74 T HG2 1.120 -74 T C 174.450 -74 T CA 60.160 -74 T CB 69.460 -74 T CG2 21.760 -74 T N 115.000 -75 E H 8.660 -75 E HA 4.170 -75 E HB2 2.100 -75 E HB3 1.900 -75 E HG2 2.290 -75 E HG3 2.200 -75 E C 176.550 -75 E CA 57.260 -75 E CB 29.160 -75 E CG 36.260 -75 E CD 184.060 -75 E N 116.600 -76 K H 7.970 -76 K HA 4.220 -76 K HB2 1.500 -76 K HB3 1.400 -76 K HG2 1.280 -76 K HG3 1.130 -76 K HD2 1.560 -76 K HD3 1.560 -76 K HE2 2.850 -76 K HE3 2.850 -76 K C 175.650 -76 K CA 55.160 -76 K CB 32.860 -76 K CG 25.060 -76 K CD 28.860 -76 K CE 41.860 -76 K N 121.800 -77 A H 8.290 -77 A HA 3.930 -77 A HB 1.260 -77 A C 178.350 -77 A CA 53.260 -77 A CB 17.960 -77 A N 127.400 -78 G H 8.370 -78 G HA2 3.610 -78 G HA3 3.370 -78 G C 172.350 -78 G CA 46.160 -78 G N 107.700 -79 E H 7.260 -79 E HA 4.870 -79 E HB2 1.930 -79 E HB3 1.210 -79 E HG2 1.890 -79 E HG3 1.890 -79 E C 174.150 -79 E CA 54.160 -79 E CB 32.560 -79 E CG 37.860 -79 E CD 182.660 -79 E N 119.700 -80 Y H 8.640 -80 Y HA 5.110 -80 Y HB2 2.260 -80 Y HB3 1.400 -80 Y HD1 6.510 -80 Y HD2 6.510 -80 Y HE1 6.370 -80 Y HE2 6.370 -80 Y C 174.250 -80 Y CA 56.060 -80 Y CB 42.260 -80 Y CD1 132.360 -80 Y CD2 132.360 -80 Y CE1 116.760 -80 Y CE2 116.760 -80 Y N 125.300 -81 S H 9.550 -81 S HA 5.580 -81 S HB2 3.890 -81 S HB3 3.510 -81 S C 173.650 -81 S CA 55.660 -81 S CB 67.160 -81 S N 114.700 -82 V H 8.660 -82 V HA 4.730 -82 V HB 2.110 -82 V HG1 0.940 -82 V HG2 0.900 -82 V C 174.950 -82 V CA 60.560 -82 V CB 35.860 -82 V CG1 21.760 -82 V CG2 19.660 -82 V N 117.800 -82 V C 174.950 -83 T H 9.330 -83 T HA 4.780 -83 T HB 4.220 -83 T HG2 1.280 -83 T C 174.250 -83 T CA 63.160 -83 T CB 68.460 -83 T CG2 21.460 -83 T N 128.100 -84 Y H 8.580 -84 Y HA 4.170 -84 Y HB2 3.370 -84 Y HB3 2.200 -84 Y HD1 6.650 -84 Y HD2 6.650 -84 Y HE1 5.750 -84 Y HE2 5.750 -84 Y C 172.550 -84 Y CA 59.760 -84 Y CB 38.560 -84 Y CD1 133.160 -84 Y CD2 133.160 -84 Y CE1 116.460 -84 Y CE2 116.460 -84 Y N 128.100 -85 D H 8.550 -85 D HA 3.890 -85 D HB2 2.900 -85 D HB3 1.170 -85 D C 174.550 -85 D CA 54.360 -85 D CB 39.760 -85 D CG 181.360 -85 D N 129.500 -86 G H 7.750 -86 G HA2 4.680 -86 G HA3 3.610 -86 G C 172.350 -86 G CA 42.460 -86 G N 102.300 -87 F H 8.760 -87 F HA 4.890 -87 F HB2 3.040 -87 F HB3 3.040 -87 F HD1 7.260 -87 F HD2 7.260 -87 F HE1 7.290 -87 F HE2 7.290 -87 F HZ 7.220 -87 F C 174.550 -87 F CA 57.360 -87 F CB 41.360 -87 F CD1 131.560 -87 F CD2 131.560 -87 F CE1 131.160 -87 F CE2 131.160 -87 F CZ 129.560 -87 F N 120.100 -88 N H 8.030 -88 N HA 6.180 -88 N HB2 2.900 -88 N HB3 2.150 -88 N HD21 8.310 -88 N HD22 6.690 -88 N C 174.950 -88 N CA 51.860 -88 N CB 42.660 -88 N CG 174.660 -88 N N 122.500 -88 N ND2 115.300 -89 T H 8.720 -89 T HA 5.240 -89 T HB 3.900 -89 T HG2 1.030 -89 T C 173.750 -89 T CA 59.760 -89 T CB 70.760 -89 T CG2 21.960 -89 T N 113.300 -90 F H 9.390 -90 F HA 5.900 -90 F HB2 2.950 -90 F HB3 2.810 -90 F HD1 6.730 -90 F HD2 6.730 -90 F HE1 6.610 -90 F HE2 6.610 -90 F HZ 6.440 -90 F C 173.050 -90 F CA 56.260 -90 F CB 43.060 -90 F CD1 131.160 -90 F CD2 131.160 -90 F CE1 129.460 -90 F CE2 129.460 -90 F CZ 128.060 -90 F N 120.400 -91 T H 8.720 -91 T HA 4.780 -91 T HB 3.880 -91 T HG2 1.090 -91 T C 173.250 -91 T CA 59.060 -91 T CB 73.160 -91 T CG2 21.460 -91 T N 110.500 -92 I H 8.140 -92 I HA 5.230 -92 I HB 1.610 -92 I HG12 1.410 -92 I HG13 1.410 -92 I HG2 0.930 -92 I HD1 0.850 -92 I C 173.950 -92 I CA 56.760 -92 I CB 40.160 -92 I CG1 26.360 -92 I CG2 17.060 -92 I CD1 13.460 -92 I N 118.700 -93 P HA 4.450 -93 P HB2 2.530 -93 P HB3 1.780 -93 P HG2 1.900 -93 P HG3 1.630 -93 P HD2 4.160 -93 P HD3 3.620 -93 P C 176.950 -93 P CA 63.860 -93 P CB 32.360 -93 P CG 27.360 -93 P CD 50.860 -94 K H 6.940 -94 K HA 4.780 -94 K HB2 1.990 -94 K HB3 1.920 -94 K HG2 1.550 -94 K HG3 1.440 -94 K HD2 1.910 -94 K HD3 1.700 -94 K HE2 3.030 -94 K HE3 2.940 -94 K C 174.050 -94 K CA 56.060 -94 K CB 36.760 -94 K CG 25.060 -94 K CD 28.060 -94 K CE 41.160 -94 K N 111.000 -95 T H 8.770 -95 T HA 4.220 -95 T HB 4.150 -95 T HG2 0.950 -95 T C 169.550 -95 T CA 59.560 -95 T CB 70.060 -95 T CG2 18.160 -95 T N 118.500 -96 D H 6.900 -96 D HA 5.110 -96 D HB2 3.140 -96 D HB3 2.150 -96 D C 179.350 -96 D CA 52.160 -96 D CB 42.460 -96 D CG 180.860 -96 D N 124.400 -97 Y H 8.730 -97 Y HA 3.790 -97 Y HB2 3.610 -97 Y HB3 2.900 -97 Y HD1 6.810 -97 Y HD2 6.810 -97 Y HE1 6.420 -97 Y HE2 6.420 -97 Y C 177.050 -97 Y CA 64.060 -97 Y CB 37.160 -97 Y CD1 132.760 -97 Y CD2 132.760 -97 Y CE1 117.560 -97 Y CE2 117.560 -97 Y N 115.400 -98 D H 9.290 -98 D HA 4.540 -98 D HB2 2.760 -98 D HB3 2.390 -98 D C 175.850 -98 D CA 54.960 -98 D CB 42.660 -98 D CG 179.360 -98 D N 119.400 -99 N H 9.030 -99 N HA 5.150 -99 N HB2 3.600 -99 N HB3 2.960 -99 N HD21 8.600 -99 N HD22 7.050 -99 N C 174.250 -99 N CA 56.260 -99 N CB 41.960 -99 N CG 177.060 -99 N N 116.400 -99 N ND2 116.900 -100 F H 9.780 -100 F HA 6.560 -100 F HB2 3.140 -100 F HB3 2.900 -100 F HD1 7.070 -100 F HD2 7.070 -100 F HE1 7.150 -100 F HE2 7.150 -100 F HZ 7.200 -100 F C 173.550 -100 F CA 55.960 -100 F CB 45.460 -100 F CD1 132.360 -100 F CD2 132.360 -100 F CE1 130.660 -100 F CE2 130.660 -100 F CZ 128.960 -100 F N 117.100 -101 L H 9.320 -101 L HA 4.170 -101 L HB2 0.930 -101 L HB3 0.610 -101 L HG 1.160 -101 L HD1 0.230 -101 L HD2 0.070 -101 L C 173.650 -101 L CA 56.660 -101 L CB 44.960 -101 L CG 26.760 -101 L CD1 26.360 -101 L CD2 25.060 -101 L N 126.000 -102 M H 9.100 -102 M HA 5.860 -102 M HB2 2.290 -102 M HB3 1.820 -102 M HG2 2.800 -102 M HG3 2.800 -102 M HE 1.700 -102 M C 173.350 -102 M CA 54.560 -102 M CB 33.560 -102 M CG 33.760 -102 M CE 17.260 -102 M N 125.100 -103 A H 9.330 -103 A HA 5.340 -103 A HB 1.220 -103 A C 175.350 -103 A CA 50.060 -103 A CB 22.560 -103 A N 122.500 -104 H H 8.580 -104 H HA 5.390 -104 H HB2 3.000 -104 H HB3 2.430 -104 H HD2 6.730 -104 H HE1 7.520 -104 H C 172.050 -104 H CA 54.360 -104 H CB 34.460 -104 H CD2 115.560 -104 H CE1 137.460 -104 H N 121.100 -105 L H 9.570 -105 L HA 5.390 -105 L HB2 1.640 -105 L HB3 1.310 -105 L HG 1.600 -105 L HD1 0.660 -105 L HD2 0.620 -105 L C 173.750 -105 L CA 53.460 -105 L CB 46.360 -105 L CG 27.360 -105 L CD1 25.460 -105 L CD2 24.560 -105 L N 131.200 -106 I H 8.960 -106 I HA 4.450 -106 I HB 1.590 -106 I HG12 1.180 -106 I HG13 0.850 -106 I HG2 0.720 -106 I HD1 0.630 -106 I C 174.750 -106 I CA 60.160 -106 I CB 40.160 -106 I CG1 27.860 -106 I CG2 17.660 -106 I CD1 13.260 -106 I N 124.600 -107 N H 8.320 -107 N HA 5.060 -107 N HB2 1.950 -107 N HB3 1.080 -107 N HD21 8.700 -107 N HD22 7.160 -107 N C 173.250 -107 N CA 52.560 -107 N CB 43.360 -107 N CG 176.460 -107 N N 128.100 -107 N ND2 113.900 -108 E H 8.880 -108 E HA 5.010 -108 E HB2 2.060 -108 E HB3 1.870 -108 E HG2 2.150 -108 E HG3 2.030 -108 E C 175.150 -108 E CA 54.860 -108 E CB 32.860 -108 E CG 36.260 -108 E CD 183.460 -108 E N 123.900 -109 K H 8.640 -109 K HA 4.400 -109 K HB2 2.010 -109 K HB3 1.830 -109 K HG2 1.280 -109 K HG3 1.130 -109 K HD2 1.550 -109 K HD3 1.550 -109 K HE2 2.890 -109 K HE3 2.820 -109 K C 175.950 -109 K CA 56.760 -109 K CB 34.660 -109 K CG 25.260 -109 K CD 29.160 -109 K CE 42.160 -109 K N 125.800 -110 D H 9.440 -110 D HA 4.260 -110 D HB2 2.900 -110 D HB3 2.620 -110 D C 175.750 -110 D CA 55.460 -110 D CB 39.760 -110 D CG 181.060 -110 D N 128.400 -111 G H 8.770 -111 G HA2 4.170 -111 G HA3 3.610 -111 G C 173.950 -111 G CA 45.460 -111 G N 104.400 -112 E H 7.950 -112 E HA 4.730 -112 E HB2 2.060 -112 E HB3 2.060 -112 E HG2 2.320 -112 E HG3 2.200 -112 E C 176.450 -112 E CA 54.560 -112 E CB 32.160 -112 E CG 36.260 -112 E CD 184.060 -112 E N 120.100 -113 T H 8.660 -113 T HA 5.900 -113 T HB 3.970 -113 T HG2 1.080 -113 T C 174.050 -113 T CA 59.460 -113 T CB 72.160 -113 T CG2 20.460 -113 T N 117.100 -114 F H 8.440 -114 F HA 5.010 -114 F HB2 3.470 -114 F HB3 2.930 -114 F HD1 7.080 -114 F HD2 7.080 -114 F HE1 6.610 -114 F HE2 6.610 -114 F HZ 5.330 -114 F C 171.350 -114 F CA 56.760 -114 F CB 41.160 -114 F CD1 132.460 -114 F CD2 132.460 -114 F CE1 130.260 -114 F CE2 130.260 -114 F CZ 128.260 -114 F N 120.400 -115 Q H 10.000 -115 Q HA 5.250 -115 Q HB2 1.950 -115 Q HB3 1.860 -115 Q HG2 2.470 -115 Q HG3 2.240 -115 Q HE21 7.480 -115 Q HE22 7.260 -115 Q C 174.050 -115 Q CA 53.460 -115 Q CB 34.460 -115 Q CG 34.360 -115 Q CD 181.260 -115 Q N 118.000 -115 Q NE2 111.000 -116 L H 9.530 -116 L HA 5.290 -116 L HB2 1.730 -116 L HB3 1.450 -116 L HG 1.570 -116 L HD1 1.020 -116 L HD2 0.900 -116 L C 174.750 -116 L CA 53.260 -116 L CB 46.760 -116 L CG 27.060 -116 L CD1 27.060 -116 L CD2 25.560 -116 L N 125.500 -117 M H 9.440 -117 M HA 5.620 -117 M HB2 2.150 -117 M HB3 1.670 -117 M HG2 2.370 -117 M HG3 2.280 -117 M HE 1.970 -117 M C 174.650 -117 M CA 53.660 -117 M CB 36.760 -117 M CG 33.960 -117 M CE 16.360 -117 M N 124.600 -118 G H 8.940 -118 G HA2 5.060 -118 G HA3 3.500 -118 G C 170.150 -118 G CA 44.160 -118 G N 108.600 -119 L H 8.310 -119 L HA 4.590 -119 L HB2 0.840 -119 L HB3 -0.710 -119 L HG 0.440 -119 L HD1 1.010 -119 L HD2 0.730 -119 L C 173.250 -119 L CA 52.360 -119 L CB 42.260 -119 L CG 26.360 -119 L CD1 26.360 -119 L CD2 23.760 -119 L N 123.900 -120 Y H 9.390 -120 Y HA 5.620 -120 Y HB2 3.000 -120 Y HB3 2.430 -120 Y HD1 6.770 -120 Y HD2 6.770 -120 Y HE1 6.590 -120 Y HE2 6.590 -120 Y C 174.950 -120 Y CA 55.660 -120 Y CB 40.660 -120 Y CD1 133.660 -120 Y CD2 133.660 -120 Y CE1 116.660 -120 Y CE2 116.660 -120 Y N 126.300 -121 G H 9.580 -121 G HA2 6.090 -121 G HA3 3.930 -121 G C 174.750 -121 G CA 43.760 -121 G N 107.900 -122 R H 8.360 -122 R HA 3.840 -122 R HB2 1.900 -122 R HB3 1.750 -122 R HG2 1.180 -122 R HG3 0.900 -122 R HD2 2.330 -122 R HD3 1.450 -122 R HE 6.000 -122 R C 177.450 -122 R CA 56.260 -122 R CB 30.960 -122 R CG 25.260 -122 R CD 42.160 -122 R N 121.800 -122 R NE 89.300 -123 E H 8.370 -123 E HA 4.540 -123 E HB2 1.980 -123 E HB3 1.980 -123 E HG2 2.340 -123 E HG3 2.210 -123 E CG 35.760 -123 E CD 183.360 -123 E N 118.300 -124 P HA 3.650 -124 P HB2 1.830 -124 P HB3 1.750 -124 P HG2 1.750 -124 P HG3 1.180 -124 P HD2 3.500 -124 P HD3 3.150 -124 P C 174.250 -124 P CA 63.360 -124 P CB 31.260 -124 P CG 27.060 -124 P CD 50.060 -125 D H 7.170 -125 D HA 4.830 -125 D HB2 2.530 -125 D HB3 2.340 -125 D C 174.550 -125 D CA 52.160 -125 D CB 43.560 -125 D CG 180.560 -125 D N 113.600 -126 L H 8.460 -126 L HA 4.780 -126 L HB2 1.540 -126 L HB3 1.220 -126 L HG 1.560 -126 L HD1 1.270 -126 L HD2 0.870 -126 L C 175.550 -126 L CA 52.560 -126 L CB 49.060 -126 L CG 26.360 -126 L CD1 24.260 -126 L CD2 27.560 -126 L N 119.000 -127 S H 8.160 -127 S HA 4.260 -127 S HB2 4.240 -127 S HB3 3.970 -127 S C 175.550 -127 S CA 57.960 -127 S CB 64.160 -127 S N 114.000 -128 S H 8.930 -128 S HA 3.940 -128 S HB2 3.940 -128 S HB3 3.940 -128 S C 176.250 -128 S CA 61.660 -128 S CB 61.660 -128 S N 117.600 -129 D H 8.500 -129 D HA 4.310 -129 D HB2 2.590 -129 D HB3 2.520 -129 D C 178.550 -129 D CA 56.760 -129 D CB 39.960 -129 D CG 179.460 -129 D N 120.300 -130 I H 7.370 -130 I HA 3.370 -130 I HB 1.730 -130 I HG12 1.390 -130 I HG13 1.390 -130 I HG2 0.710 -130 I HD1 0.370 -130 I C 177.850 -130 I CA 63.660 -130 I CB 36.760 -130 I CG1 28.660 -130 I CG2 18.360 -130 I CD1 13.060 -130 I N 121.100 -131 K H 7.550 -131 K HA 3.610 -131 K HB2 1.920 -131 K HB3 1.730 -131 K HG2 1.540 -131 K HG3 0.700 -131 K HD2 1.630 -131 K HD3 1.630 -131 K HE2 3.080 -131 K HE3 2.450 -131 K C 178.950 -131 K CA 60.860 -131 K CB 31.660 -131 K CG 26.860 -131 K CD 29.760 -131 K CE 42.060 -131 K N 119.000 -132 E H 8.210 -132 E HA 4.260 -132 E HB2 2.060 -132 E HB3 1.950 -132 E HG2 2.350 -132 E HG3 2.180 -132 E C 178.450 -132 E CA 58.260 -132 E CB 28.660 -132 E CG 34.960 -132 E CD 183.460 -132 E N 120.400 -133 R H 7.770 -133 R HA 3.930 -133 R HB2 1.730 -133 R HB3 1.730 -133 R HG2 1.840 -133 R HG3 1.530 -133 R HD2 3.100 -133 R HD3 2.860 -133 R HE 7.460 -133 R C 179.750 -133 R CA 59.160 -133 R CB 29.860 -133 R CG 27.060 -133 R CD 43.660 -133 R N 120.400 -133 R NE 85.500 -134 F H 8.380 -134 F HA 4.170 -134 F HB2 3.280 -134 F HB3 2.950 -134 F HD1 7.370 -134 F HD2 7.370 -134 F HE1 7.340 -134 F HE2 7.340 -134 F HZ 7.200 -134 F C 176.350 -134 F CA 61.060 -134 F CB 39.460 -134 F CD1 133.160 -134 F CD2 133.160 -134 F CE1 130.660 -134 F CE2 130.660 -134 F CZ 128.960 -134 F N 119.700 -135 A H 8.230 -135 A HA 3.700 -135 A HB 1.400 -135 A C 179.450 -135 A CA 55.660 -135 A CB 17.360 -135 A N 123.700 -136 Q H 7.970 -136 Q HA 3.980 -136 Q HB2 2.060 -136 Q HB3 2.060 -136 Q HG2 2.510 -136 Q HG3 2.510 -136 Q HE21 7.940 -136 Q HE22 6.680 -136 Q C 178.550 -136 Q CA 58.660 -136 Q CB 27.760 -136 Q CG 33.760 -136 Q CD 180.260 -136 Q N 116.400 -136 Q NE2 112.200 -137 L H 7.520 -137 L HA 4.080 -137 L HB2 1.830 -137 L HB3 1.500 -137 L HG 1.430 -137 L HD1 0.920 -137 L HD2 0.820 -137 L C 179.750 -137 L CA 57.560 -137 L CB 41.360 -137 L CG 27.260 -137 L CD1 24.060 -137 L CD2 26.360 -137 L N 122.300 -138 C H 8.010 -138 C HA 3.790 -138 C HB2 3.090 -138 C HB3 2.160 -138 C C 177.750 -138 C CA 64.260 -138 C CB 25.660 -138 C N 118.300 -139 E H 8.020 -139 E HA 3.930 -139 E HB2 2.100 -139 E HB3 1.970 -139 E HG2 2.330 -139 E HG3 2.210 -139 E C 180.950 -139 E CA 59.760 -139 E CB 29.460 -139 E CG 36.560 -139 E CD 184.060 -139 E N 121.100 -140 E H 8.010 -140 E HA 3.930 -140 E HB2 2.110 -140 E HB3 1.920 -140 E HG2 2.290 -140 E HG3 2.290 -140 E C 177.550 -140 E CA 58.660 -140 E CB 28.760 -140 E CG 36.260 -140 E N 120.600 -141 H H 7.450 -141 H HA 4.400 -141 H HB2 3.650 -141 H HB3 2.620 -141 H HD2 6.950 -141 H HE1 7.850 -141 H C 173.950 -141 H CA 56.260 -141 H CB 28.960 -141 H CD2 122.160 -141 H CE1 136.560 -141 H N 115.000 -142 G H 7.800 -142 G HA2 4.080 -142 G HA3 3.650 -142 G C 174.050 -142 G CA 45.660 -142 G N 106.500 -143 I H 7.880 -143 I HA 3.890 -143 I HB 1.260 -143 I HG12 1.390 -143 I HG13 1.390 -143 I HG2 0.600 -143 I HD1 0.560 -143 I C 173.850 -143 I CA 60.560 -143 I CB 38.160 -143 I CG1 27.560 -143 I CG2 17.660 -143 I CD1 13.760 -143 I N 122.500 -144 L H 7.990 -144 L HA 4.220 -144 L HB2 1.730 -144 L HB3 1.500 -144 L HG 1.780 -144 L HD1 0.910 -144 L HD2 0.860 -144 L C 178.950 -144 L CA 54.360 -144 L CB 42.460 -144 L CG 26.860 -144 L CD1 25.260 -144 L CD2 22.260 -144 L N 124.600 -145 R H 8.640 -145 R HA 3.840 -145 R HB2 1.730 -145 R HB3 1.540 -145 R HG2 1.770 -145 R HG3 1.770 -145 R HD2 3.170 -145 R HD3 3.090 -145 R HE 7.310 -145 R C 178.750 -145 R CA 59.260 -145 R CB 29.460 -145 R CG 29.160 -145 R CD 42.960 -145 R N 119.400 -145 R NE 85.100 -146 E H 8.710 -146 E HA 4.220 -146 E HB2 2.010 -146 E HB3 2.010 -146 E HG2 2.200 -146 E HG3 2.200 -146 E C 176.150 -146 E CA 57.960 -146 E CB 28.760 -146 E CG 36.060 -146 E CD 183.960 -146 E N 116.100 -147 N H 8.190 -147 N HA 4.640 -147 N HB2 3.930 -147 N HB3 2.760 -147 N HD21 7.240 -147 N HD22 6.860 -147 N C 172.050 -147 N CA 52.360 -147 N CB 38.160 -147 N CG 177.760 -147 N N 120.400 -147 N ND2 109.300 -148 I H 7.070 -148 I HA 4.220 -148 I HB 1.970 -148 I HG12 1.800 -148 I HG13 1.800 -148 I HG2 0.870 -148 I HD1 0.820 -148 I C 175.850 -148 I CA 61.860 -148 I CB 38.360 -148 I CG1 26.560 -148 I CG2 18.160 -148 I CD1 14.260 -148 I N 117.800 -149 I H 9.360 -149 I HA 4.260 -149 I HB 1.730 -149 I HG12 1.470 -149 I HG13 0.910 -149 I HG2 0.780 -149 I HD1 0.670 -149 I C 173.750 -149 I CA 61.060 -149 I CB 40.160 -149 I CG1 26.560 -149 I CG2 17.160 -149 I CD1 13.560 -149 I N 128.100 -150 D H 8.670 -150 D HA 4.780 -150 D HB2 2.950 -150 D HB3 2.430 -150 D C 176.750 -150 D CA 54.160 -150 D CB 40.360 -150 D CG 179.460 -150 D N 127.000 -151 L H 8.930 -151 L HA 4.590 -151 L HB2 1.920 -151 L HB3 1.120 -151 L HG 1.620 -151 L HD1 0.850 -151 L HD2 0.660 -151 L C 177.450 -151 L CA 54.160 -151 L CB 42.660 -151 L CG 26.360 -151 L CD1 23.260 -151 L CD2 26.360 -151 L N 129.800 -152 S H 9.000 -152 S HA 4.150 -152 S HB2 4.000 -152 S HB3 3.950 -152 S C 174.950 -152 S CA 61.660 -152 S CB 63.160 -152 S N 118.500 -153 N H 8.410 -153 N HA 4.830 -153 N HB2 2.810 -153 N HB3 2.720 -153 N HD21 7.460 -153 N HD22 6.770 -153 N C 175.150 -153 N CA 52.860 -153 N CB 38.760 -153 N CG 177.960 -153 N N 117.100 -153 N ND2 112.900 -154 A H 7.810 -154 A HA 4.540 -154 A HB 1.400 -154 A C 176.750 -154 A CA 51.360 -154 A CB 20.260 -154 A N 122.000 -155 N H 8.030 -155 N HA 4.220 -155 N HB2 3.000 -155 N HB3 3.000 -155 N HD21 7.780 -155 N HD22 7.140 -155 N C 175.250 -155 N CA 52.860 -155 N CB 37.760 -155 N CG 176.760 -155 N N 116.600 -155 N ND2 110.600 -156 R H 7.880 -156 R HA 4.040 -156 R HB2 1.710 -156 R HB3 1.560 -156 R HG2 1.510 -156 R HG3 1.510 -156 R HD2 3.140 -156 R HD3 3.140 -156 R HE 7.140 -156 R C 175.850 -156 R CA 54.760 -156 R CB 31.460 -156 R CG 26.560 -156 R CD 43.460 -156 R N 121.800 -156 R NE 85.200 -157 C H 8.270 -157 C HA 4.280 -157 C HB2 2.760 -157 C HB3 2.610 -157 C C 174.450 -157 C CA 55.360 -157 C CB 41.060 -157 C N 117.100 -158 L H 7.960 -158 L HA 4.160 -158 L HB2 1.580 -158 L HB3 1.530 -158 L HG 1.520 -158 L HD1 0.910 -158 L HD2 0.850 -158 L C 177.150 -158 L CA 55.460 -158 L CB 42.060 -158 L CG 26.860 -158 L CD1 24.760 -158 L CD2 23.460 -158 L N 121.800 -159 Q H 8.310 -159 Q HA 4.250 -159 Q HB2 2.000 -159 Q HB3 1.900 -159 Q HG2 2.300 -159 Q HG3 2.300 -159 Q HE21 7.480 -159 Q HE22 6.800 -159 Q C 175.350 -159 Q CA 55.460 -159 Q CB 29.160 -159 Q CG 33.660 -159 Q CD 180.560 -159 Q N 120.400 -159 Q NE2 112.400 -160 A H 8.160 -160 A HA 4.300 -160 A HB 1.300 -160 A C 177.150 -160 A CA 52.160 -160 A CB 19.160 -160 A N 125.100 -161 R H 8.140 -161 R HA 4.310 -161 R HB2 1.880 -161 R HB3 1.700 -161 R HG2 1.640 -161 R HG3 1.590 -161 R HD2 3.230 -161 R HD3 3.190 -161 R HE 7.250 -161 R C 175.350 -161 R CA 55.660 -161 R CB 31.060 -161 R CG 27.060 -161 R CD 43.460 -161 R N 120.400 -161 R NE 85.000 -162 E H 7.950 -162 E HA 4.090 -162 E HB2 1.850 -162 E HB3 1.850 -162 E HG2 2.160 -162 E HG3 2.160 -162 E C 180.850 -162 E CA 57.760 -162 E CB 27.560 -162 E CG 36.260 -162 E CD 184.660 -162 E N 126.500 - -S2 -1 0.839147640757 E -2 0.847498914521 E -3 0.8649707948 A -4 0.86852680527 S -5 0.84889216386 S -6 0.804302561691 T -7 0.726801656354 G -8 0.654557118206 R -9 0.648977289928 N -10 0.702825600301 F -11 0.809842782515 N -12 0.869260896265 V -13 0.895007458752 E -14 0.88765441191 K -15 0.878090944688 I -16 0.846523375288 N -17 0.834035435936 G -18 0.829398516012 E -19 0.859940101048 W -20 0.875597427328 H -21 0.890606562276 T -22 0.891425650773 I -23 0.908175117648 I -24 0.919028280148 L -25 0.917092475782 A -26 0.882641869604 S -27 0.852587820201 D -28 0.847903513645 K -29 0.866131078968 R -30 0.87469185395 E -31 0.84823892402 K -32 0.844814396232 I -33 0.840104707974 E -34 0.853995242143 D -35 0.810758790405 N -36 0.793893230042 G -37 0.789650231742 N -38 0.820358279078 F -39 0.835423397857 R -40 0.827787185251 L -41 0.818496875121 F -42 0.833243204113 L -43 0.853772158706 E -44 0.87741018554 Q -45 0.855657972056 I -46 0.84538388364 H -47 0.837134441802 V -48 0.852018876383 L -49 0.871120927769 E -50 0.886958608602 K -51 0.89927165251 S -52 0.888848211907 L -53 0.862776526589 V -62 0.886278842096 E -127 0.733935790185 S -139 0.927942706834 E -148 0.714644086509 I - -pH -7.20 diff --git a/train_model/shifts/R141_bmr6332.tab b/train_model/shifts/R141_bmr6332.tab deleted file mode 100644 index 13d7d0f..0000000 --- a/train_model/shifts/R141_bmr6332.tab +++ /dev/null @@ -1,1640 +0,0 @@ -DATA SEQUENCE SATRANKDIFTLFDKKGQGAIAKDSLGDYLRAIGYNPTNQLVQDIINADSSLRDASSLTLDQITGLIEVNEKELDATTKAKTEDFVKAFQVFDKESTGKVSVGDLRYMLTGLGEKLTDAEVDELLKGVEVDSNGEIDYKKFIEDVLRQ - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -2 S H 8.260 -2 S CA 58.450 -2 S HA 4.340 -2 S CB 63.850 -2 S HB3 3.820 -2 S HB2 3.820 -2 S C 174.560 -3 A H 8.340 -3 A CA 52.850 -3 A HA 4.320 -3 A CB 19.050 -3 A HB 1.330 -3 A C 178.170 -4 T N 111.980 -4 T H 7.940 -4 T CA 62.250 -4 T HA 4.220 -4 T CB 69.680 -4 T HB 4.200 -4 T CG2 21.660 -4 T HG2 1.140 -4 T C 175.060 -5 R N 121.430 -5 R H 8.150 -5 R CA 56.950 -5 R HA 4.170 -5 R CB 30.050 -5 R HB3 1.830 -5 R HB2 1.690 -5 R CG 27.220 -5 R HG3 1.590 -5 R HG2 1.590 -5 R CD 43.020 -5 R HD3 3.020 -5 R HD2 2.950 -5 R C 176.560 -6 A N 121.980 -6 A H 8.190 -6 A CA 53.350 -6 A HA 4.160 -6 A CB 18.650 -6 A HB 1.330 -6 A C 177.830 -7 N H 7.890 -7 N CA 54.690 -7 N HA 4.530 -7 N CB 38.570 -7 N HB3 2.800 -7 N HB2 2.800 -7 N CG 175.310 -7 N ND2 111.850 -7 N HD21 6.970 -7 N HD22 7.570 -7 N C 177.830 -8 K CA 59.210 -8 K HA 4.070 -8 K CB 32.050 -8 K HB3 1.850 -8 K HB2 1.850 -8 K CG 25.220 -8 K HG3 1.480 -8 K HG2 1.400 -8 K CD 29.230 -8 K HD3 1.580 -8 K HD2 1.580 -8 K CE 41.900 -8 K HE3 2.920 -8 K HE2 2.920 -8 K C 177.560 -9 D N 120.770 -9 D H 8.190 -9 D CA 57.150 -9 D HA 4.490 -9 D CB 40.080 -9 D HB3 2.670 -9 D HB2 2.790 -9 D CG 179.330 -9 D C 179.230 -10 I N 120.210 -10 I H 8.090 -10 I CA 63.750 -10 I HA 3.880 -10 I CB 37.160 -10 I HB 1.840 -10 I CG1 29.110 -10 I HG13 1.580 -10 I HG12 1.230 -10 I CD1 12.150 -10 I HD1 0.740 -10 I CG2 18.960 -10 I HG2 0.960 -10 I C 177.860 -11 F N 121.440 -11 F H 8.150 -11 F CA 63.150 -11 F HA 4.010 -11 F CB 39.480 -11 F HB3 3.370 -11 F HB2 3.080 -11 F HD1 6.700 -11 F HE1 6.830 -11 F HZ 6.950 -11 F HE2 6.830 -11 F HD2 6.700 -11 F C 177.160 -12 T N 112.240 -12 T H 8.150 -12 T CA 66.250 -12 T HA 3.900 -12 T CB 69.090 -12 T HB 4.350 -12 T CG2 21.950 -12 T HG2 1.330 -12 T C 175.960 -13 L N 119.720 -13 L H 7.400 -13 L CA 57.250 -13 L HA 3.930 -13 L CB 41.340 -13 L HB3 1.850 -13 L HB2 1.370 -13 L CG 26.510 -13 L HG 1.680 -13 L CD1 25.050 -13 L HD1 0.820 -13 L CD2 22.940 -13 L HD2 0.730 -13 L C 178.660 -14 F N 115.620 -14 F H 7.610 -14 F CA 59.550 -14 F HA 4.160 -14 F CB 40.350 -14 F HB3 2.830 -14 F HB2 2.960 -14 F HD1 6.530 -14 F HE1 6.750 -14 F HE2 6.750 -14 F HD2 6.530 -14 F C 175.860 -15 D N 122.170 -15 D H 7.700 -15 D CA 52.050 -15 D HA 4.700 -15 D CB 39.200 -15 D HB3 2.660 -15 D HB2 1.800 -15 D CG 180.350 -15 D C 176.860 -16 K N 122.250 -16 K H 7.810 -16 K CA 58.650 -16 K HA 4.010 -16 K CB 32.200 -16 K HB3 1.790 -16 K HB2 1.790 -16 K CG 25.040 -16 K HG3 1.480 -16 K HG2 1.480 -16 K CD 28.870 -16 K HD3 1.640 -16 K CE 41.880 -16 K HE3 2.920 -16 K C 178.760 -17 K N 115.090 -17 K H 8.580 -17 K CA 55.850 -17 K HA 4.330 -17 K HB3 1.950 -17 K HB2 1.730 -17 K CG 25.320 -17 K HG3 1.390 -17 K HG2 1.390 -17 K CD 28.870 -17 K HD3 1.690 -17 K CE 41.820 -17 K HE3 2.920 -17 K C 177.260 -18 G N 110.400 -18 G H 7.830 -18 G CA 47.330 -18 G HA3 3.800 -18 G HA2 3.800 -18 G C 175.860 -19 Q N 119.430 -19 Q H 9.510 -19 Q CA 55.650 -19 Q HA 4.330 -19 Q HB3 2.000 -19 Q CG 34.280 -19 Q HG3 2.190 -19 Q HG2 2.310 -19 Q CD 180.050 -19 Q NE2 113.000 -19 Q HE21 7.410 -19 Q HE22 6.830 -19 Q C 177.260 -20 G N 113.600 -20 G H 10.760 -20 G CA 45.650 -20 G HA3 3.660 -20 G HA2 4.140 -20 G C 173.560 -21 A N 120.290 -21 A H 7.360 -21 A CA 51.350 -21 A HA 4.980 -21 A CB 22.250 -21 A HB 1.040 -21 A C 175.360 -22 I N 112.230 -22 I H 8.540 -22 I CA 58.550 -22 I HA 4.590 -22 I CB 41.310 -22 I HB 1.690 -22 I CG1 24.370 -22 I HG13 1.130 -22 I HG12 0.750 -22 I CD1 13.520 -22 I HD1 0.200 -22 I CG2 17.440 -22 I HG2 0.120 -22 I C 175.060 -23 A N 124.680 -23 A H 8.550 -23 A CA 52.550 -23 A HA 4.280 -23 A CB 18.550 -23 A HB 1.480 -23 A C 179.660 -24 K N 123.670 -24 K H 8.220 -24 K CA 60.450 -24 K HA 3.660 -24 K CB 31.900 -24 K HB3 1.810 -24 K HB2 1.420 -24 K CG 24.850 -24 K HG3 1.350 -24 K HG2 1.350 -24 K CD 29.510 -24 K HD3 1.640 -24 K HD2 1.730 -24 K CE 41.730 -24 K HE3 2.950 -24 K HE2 2.950 -24 K C 178.360 -25 D N 114.450 -25 D H 8.410 -25 D CA 55.850 -25 D HA 4.450 -25 D CB 40.180 -25 D HB3 2.710 -25 D HB2 2.620 -25 D CG 179.880 -25 D C 177.360 -26 S N 114.630 -26 S H 7.970 -26 S CA 59.150 -26 S HA 4.750 -26 S CB 64.450 -26 S HB3 4.050 -26 S HB2 4.160 -26 S C 173.860 -27 L N 121.600 -27 L H 7.650 -27 L CA 58.480 -27 L HA 3.830 -27 L HB3 1.800 -27 L HB2 1.420 -27 L CG 26.910 -27 L CD1 26.250 -27 L HD1 0.760 -27 L CD2 23.660 -27 L HD2 0.880 -27 L C 177.970 -28 G N 105.910 -28 G H 8.890 -28 G CA 48.100 -28 G HA3 3.390 -28 G HA2 3.890 -28 G C 174.860 -29 D N 120.220 -29 D H 7.890 -29 D CA 57.210 -29 D HA 4.350 -29 D CB 39.950 -29 D HB3 2.770 -29 D HB2 2.660 -29 D C 179.120 -30 Y N 123.040 -30 Y H 8.090 -30 Y CA 62.050 -30 Y HA 3.400 -30 Y CB 37.640 -30 Y HB3 2.730 -30 Y HB2 2.020 -30 Y CD1 132.100 -30 Y HD1 6.720 -30 Y CE1 117.770 -30 Y HE1 6.530 -30 Y CE2 117.770 -30 Y HE2 6.530 -30 Y CD2 132.100 -30 Y HD2 6.720 -30 Y C 176.090 -31 L N 116.230 -31 L H 8.510 -31 L CA 57.450 -31 L HA 3.870 -31 L CB 41.430 -31 L HB3 2.020 -31 L HB2 1.060 -31 L CG 25.960 -31 L CD1 26.280 -31 L HD1 0.650 -31 L CD2 22.030 -31 L HD2 0.790 -31 L C 178.960 -32 R N 116.950 -32 R H 8.030 -32 R CA 57.750 -32 R HA 4.950 -32 R CB 30.660 -32 R HB3 1.790 -32 R CG 30.340 -32 R HG3 1.760 -32 R HG2 1.700 -32 R CD 43.330 -32 R HD3 3.110 -32 R HD2 3.330 -32 R NE 85.340 -32 R HE 7.200 -32 R C 180.560 -33 A N 124.010 -33 A H 8.000 -33 A CA 54.650 -33 A HA 4.140 -33 A CB 18.650 -33 A HB 1.560 -33 A C 179.660 -34 I N 107.790 -34 I H 7.230 -34 I CA 61.550 -34 I HA 4.230 -34 I HB 2.060 -34 I CG1 26.020 -34 I HG13 1.240 -34 I HG12 1.090 -34 I CD1 15.120 -34 I HD1 0.730 -34 I CG2 17.260 -34 I HG2 0.450 -34 I C 176.160 -35 G N 106.170 -35 G H 7.290 -35 G CA 45.330 -35 G HA3 3.480 -35 G HA2 4.130 -35 G C 174.860 -36 Y N 117.840 -36 Y H 7.840 -36 Y CA 57.090 -36 Y HA 4.620 -36 Y CB 39.280 -36 Y HB3 2.350 -36 Y HB2 2.810 -36 Y CD1 132.700 -36 Y HD1 6.900 -36 Y CE1 117.900 -36 Y HE1 6.670 -36 Y CE2 117.900 -36 Y HE2 6.670 -36 Y CD2 132.700 -36 Y HD2 6.900 -36 Y C 173.360 -37 N H 8.280 -37 N CA 51.550 -37 N HA 5.260 -37 N CB 39.470 -37 N HB3 2.810 -37 N HB2 2.540 -37 N CG 178.140 -37 N ND2 113.640 -37 N HD21 7.550 -37 N HD22 6.820 -37 N C 172.160 -38 P CA 62.450 -38 P HA 4.670 -38 P CB 32.150 -38 P HB3 2.160 -38 P HB2 1.720 -38 P CG 26.440 -38 P HG3 1.930 -38 P HG2 1.610 -38 P CD 49.380 -38 P HD3 3.470 -38 P HD2 3.210 -38 P C 177.450 -39 T N 111.260 -39 T H 7.800 -39 T CA 60.550 -39 T HA 4.370 -39 T CB 70.790 -39 T HB 4.660 -39 T CG2 21.980 -39 T HG2 1.350 -39 T C 175.560 -40 N H 9.060 -40 N CA 56.120 -40 N HA 4.310 -40 N CB 37.180 -40 N HB3 2.750 -40 N HB2 2.750 -40 N CG 176.110 -40 N ND2 114.020 -40 N HD21 7.680 -40 N HD22 7.020 -40 N C 178.210 -41 Q CA 58.650 -41 Q HA 3.790 -41 Q CB 28.280 -41 Q HB3 1.820 -41 Q HB2 2.090 -41 Q CG 33.500 -41 Q HG3 2.290 -41 Q HG2 2.290 -41 Q CD 180.620 -41 Q NE2 116.690 -41 Q HE21 7.860 -41 Q HE22 6.780 -41 Q C 176.660 -42 L N 120.180 -42 L H 7.580 -42 L CA 57.950 -42 L HA 4.140 -42 L CB 40.870 -42 L HB3 1.740 -42 L HB2 1.530 -42 L CG 27.420 -42 L HG 1.380 -42 L CD1 26.250 -42 L HD1 0.760 -42 L CD2 23.300 -42 L HD2 0.880 -42 L C 178.360 -43 V N 115.870 -43 V H 7.470 -43 V CA 67.550 -43 V HA 3.120 -43 V CB 31.120 -43 V HB 2.110 -43 V CG2 23.850 -43 V HG2 0.850 -43 V CG1 22.110 -43 V HG1 0.820 -43 V C 176.960 -44 Q N 115.730 -44 Q H 7.700 -44 Q CA 58.550 -44 Q HA 3.820 -44 Q CB 28.150 -44 Q HB3 2.020 -44 Q HB2 2.020 -44 Q CG 33.900 -44 Q HG3 2.340 -44 Q HG2 2.340 -44 Q CD 180.350 -44 Q NE2 113.680 -44 Q HE21 7.310 -44 Q HE22 6.800 -44 Q C 178.190 -45 D N 120.120 -45 D H 8.540 -45 D CA 57.550 -45 D HA 4.270 -45 D CB 39.860 -45 D HB3 2.860 -45 D HB2 2.520 -45 D CG 179.260 -45 D C 180.010 -46 I N 119.050 -46 I H 8.330 -46 I CA 65.550 -46 I HA 3.730 -46 I CB 37.650 -46 I HB 1.940 -46 I CG1 27.530 -46 I HG13 1.680 -46 I HG12 1.140 -46 I CD1 13.370 -46 I HD1 0.500 -46 I CG2 17.210 -46 I HG2 0.730 -46 I C 178.260 -47 I N 119.090 -47 I H 7.620 -47 I CA 64.150 -47 I HA 3.630 -47 I CB 37.890 -47 I HB 1.780 -47 I CG1 28.930 -47 I HG13 1.620 -47 I HG12 0.850 -47 I CD1 13.780 -47 I HD1 0.720 -47 I CG2 18.040 -47 I HG2 0.760 -47 I C 177.260 -48 N N 114.110 -48 N H 8.240 -48 N CA 54.650 -48 N HA 4.320 -48 N CB 38.250 -48 N HB3 2.690 -48 N HB2 2.760 -48 N CG 176.620 -48 N ND2 112.770 -48 N HD21 7.630 -48 N HD22 6.820 -48 N C 176.760 -49 A N 119.200 -49 A H 7.290 -49 A CA 53.250 -49 A HA 4.140 -49 A CB 19.150 -49 A HB 1.430 -49 A C 176.860 -50 D N 117.760 -50 D H 7.330 -50 D CA 52.450 -50 D HA 4.840 -50 D CB 42.650 -50 D HB3 2.920 -50 D HB2 2.370 -50 D CG 179.970 -50 D C 176.460 -51 S N 121.360 -51 S H 8.900 -51 S CA 61.560 -51 S HA 3.940 -51 S CB 62.730 -51 S HB3 3.920 -51 S HB2 3.920 -51 S C 175.860 -52 S N 117.330 -52 S H 8.560 -52 S CA 60.890 -52 S HA 4.340 -52 S CB 63.150 -52 S HB3 3.880 -52 S HB2 3.880 -52 S C 175.960 -53 L N 120.230 -53 L H 7.730 -53 L CA 55.250 -53 L HA 4.310 -53 L CB 41.990 -53 L HB3 2.120 -53 L HB2 1.340 -53 L CG 26.570 -53 L HG 1.570 -53 L CD1 26.710 -53 L HD1 0.870 -53 L CD2 22.680 -53 L HD2 0.650 -53 L C 178.690 -54 R N 120.040 -54 R H 7.830 -54 R CA 59.750 -54 R HA 3.780 -54 R CB 30.500 -54 R HB3 1.900 -54 R HB2 1.800 -54 R CG 26.750 -54 R HG3 1.700 -54 R HG2 1.540 -54 R CD 43.620 -54 R HD3 3.170 -54 R HD2 3.170 -54 R C 177.160 -55 D N 114.690 -55 D H 7.900 -55 D CA 53.950 -55 D HA 4.690 -55 D CB 41.110 -55 D HB3 2.480 -55 D HB2 2.780 -55 D CG 180.400 -55 D C 175.960 -56 A H 7.220 -56 A CA 52.250 -56 A HA 4.400 -56 A CB 19.650 -56 A HB 1.560 -56 A C 177.660 -57 S CA 59.150 -57 S HA 4.570 -57 S CB 63.950 -57 S HB3 3.930 -57 S HB2 3.880 -57 S C 175.070 -58 S N 117.080 -58 S H 7.900 -58 S CA 56.850 -58 S HA 5.010 -58 S CB 65.450 -58 S HB3 3.580 -58 S HB2 3.400 -58 S C 171.640 -59 L N 118.510 -59 L H 9.100 -59 L CA 53.050 -59 L HA 5.140 -59 L CB 46.040 -59 L HB3 1.520 -59 L HB2 1.310 -59 L CG 27.380 -59 L CD1 27.560 -59 L HD1 0.740 -59 L CD2 25.070 -59 L HD2 0.780 -59 L C 176.460 -60 T N 112.420 -60 T H 8.850 -60 T CA 60.150 -60 T HA 4.790 -60 T CB 71.130 -60 T HB 4.650 -60 T CG2 21.530 -60 T HG2 1.260 -60 T C 175.160 -61 L N 121.780 -61 L H 8.190 -61 L CA 58.050 -61 L HA 3.450 -61 L CB 39.550 -61 L HB3 1.210 -61 L HB2 -0.190 -61 L CG 26.430 -61 L HG 1.120 -61 L CD1 25.920 -61 L HD1 0.510 -61 L CD2 22.160 -61 L HD2 0.430 -61 L C 179.360 -62 D N 118.770 -62 D H 8.330 -62 D CA 57.350 -62 D HA 4.230 -62 D CB 40.220 -62 D HB3 2.420 -62 D HB2 2.490 -62 D CG 179.210 -62 D C 179.560 -63 Q N 119.230 -63 Q H 7.630 -63 Q CA 58.650 -63 Q HA 3.930 -63 Q CB 28.400 -63 Q HB3 1.960 -63 Q HB2 1.960 -63 Q CG 33.910 -63 Q HG3 2.340 -63 Q HG2 2.340 -63 Q NE2 110.650 -63 Q HE21 7.540 -63 Q HE22 6.290 -63 Q C 179.800 -64 I N 120.620 -64 I H 8.260 -64 I CA 65.750 -64 I HA 3.460 -64 I CB 38.110 -64 I HB 1.760 -64 I CG1 30.240 -64 I HG13 1.780 -64 I HG12 0.610 -64 I CD1 13.990 -64 I HD1 0.470 -64 I CG2 17.860 -64 I HG2 0.840 -64 I C 177.060 -65 T N 116.720 -65 T H 8.830 -65 T CA 67.350 -65 T HA 3.710 -65 T HB 4.200 -65 T CG2 21.470 -65 T HG2 1.130 -65 T C 176.860 -66 G N 107.250 -66 G H 7.700 -66 G CA 47.250 -66 G HA3 3.840 -66 G HA2 3.840 -66 G C 175.460 -67 L N 121.550 -67 L H 7.700 -67 L CA 57.750 -67 L HA 4.050 -67 L CB 41.900 -67 L HB3 1.810 -67 L HB2 1.460 -67 L CG 26.010 -67 L HG 1.920 -67 L CD1 25.570 -67 L HD1 0.690 -67 L CD2 25.050 -67 L HD2 0.760 -67 L C 180.380 -68 I N 121.940 -68 I H 8.330 -68 I CA 65.680 -68 I HA 3.240 -68 I CB 37.910 -68 I HB 1.840 -68 I CG1 29.330 -68 I HG13 1.800 -68 I HG12 0.550 -68 I CD1 15.400 -68 I HD1 0.870 -68 I CG2 17.270 -68 I HG2 0.810 -68 I C 176.820 -69 E N 116.590 -69 E H 7.760 -69 E CA 59.850 -69 E HA 3.890 -69 E CB 29.660 -69 E HB3 2.150 -69 E HB2 2.050 -69 E CG 36.520 -69 E HG3 2.400 -69 E HG2 2.400 -69 E C 180.620 -70 V N 115.300 -70 V H 7.830 -70 V CA 65.300 -70 V HA 3.810 -70 V CB 32.460 -70 V HB 1.980 -70 V CG2 22.470 -70 V HG2 1.040 -70 V CG1 21.400 -70 V HG1 0.860 -70 V C 177.310 -71 N N 115.710 -71 N H 7.300 -71 N CA 53.350 -71 N HA 5.050 -71 N CB 39.550 -71 N HB3 2.330 -71 N HB2 2.710 -71 N CG 177.560 -71 N C 174.960 -72 E N 122.170 -72 E H 7.040 -72 E CA 61.450 -72 E HA 3.540 -72 E CB 30.210 -72 E HB3 2.350 -72 E HB2 1.940 -72 E CG 36.160 -72 E HG3 2.290 -72 E HG2 2.190 -72 E C 177.740 -73 K N 117.060 -73 K H 8.370 -73 K CA 59.750 -73 K HA 4.020 -73 K CB 31.630 -73 K HB3 1.810 -73 K HB2 1.720 -73 K CG 24.970 -73 K HG3 1.500 -73 K HG2 1.340 -73 K CD 28.900 -73 K HD3 1.660 -73 K CE 41.820 -73 K HE3 2.980 -73 K C 179.960 -74 E N 119.180 -74 E H 8.270 -74 E CA 59.650 -74 E HA 3.990 -74 E CB 28.950 -74 E HB3 2.020 -74 E HB2 1.850 -74 E CG 37.350 -74 E HG3 2.340 -74 E HG2 2.170 -74 E CD 183.150 -74 E C 179.830 -75 L N 118.170 -75 L H 8.020 -75 L CA 57.250 -75 L HA 3.790 -75 L CB 39.990 -75 L HB3 1.270 -75 L HB2 0.150 -75 L CG 26.440 -75 L HG 1.280 -75 L CD1 26.470 -75 L HD1 0.340 -75 L CD2 22.390 -75 L HD2 0.330 -75 L C 180.160 -76 D N 123.320 -76 D H 9.300 -76 D CA 57.350 -76 D HA 4.610 -76 D CB 40.610 -76 D HB3 2.880 -76 D HB2 2.600 -76 D CG 178.950 -76 D C 178.860 -77 A N 120.200 -77 A H 7.570 -77 A CA 54.350 -77 A HA 4.200 -77 A CB 18.250 -77 A HB 1.530 -77 A C 179.060 -78 T N 107.510 -78 T H 7.730 -78 T CA 62.950 -78 T HA 4.430 -78 T CB 69.500 -78 T HB 4.320 -78 T CG2 21.930 -78 T HG2 1.320 -78 T C 175.560 -79 T N 113.990 -79 T H 7.690 -79 T CA 62.650 -79 T HA 4.340 -79 T CB 69.890 -79 T HB 4.340 -79 T CG2 22.230 -79 T HG2 1.340 -79 T C 174.660 -80 K N 121.930 -80 K H 7.870 -80 K CA 56.350 -80 K HA 4.290 -80 K CB 32.950 -80 K HB3 1.720 -80 K HB2 1.800 -80 K CG 24.810 -80 K HG3 1.410 -80 K HG2 1.410 -80 K CD 28.820 -80 K HD3 1.600 -80 K CE 41.870 -80 K C 176.610 -81 A N 124.170 -81 A H 8.260 -81 A CA 52.850 -81 A HA 4.210 -81 A CB 19.150 -81 A HB 1.320 -81 A C 177.960 -82 K N 119.850 -82 K H 8.360 -82 K CA 56.350 -82 K HA 4.340 -82 K CB 32.750 -82 K HB3 1.750 -82 K HB2 1.750 -82 K CG 24.810 -82 K HG3 1.370 -82 K HG2 1.330 -82 K CD 28.820 -82 K CE 41.930 -82 K HE3 2.920 -82 K C 177.680 -83 T N 115.810 -83 T H 8.210 -83 T CA 64.790 -83 T HA 4.010 -83 T CB 69.150 -83 T HB 4.150 -83 T CG2 22.090 -83 T HG2 1.160 -83 T C 175.690 -84 E N 120.820 -84 E H 8.630 -84 E CA 58.350 -84 E HA 4.070 -84 E CB 29.610 -84 E HB3 1.910 -84 E HB2 1.910 -84 E CG 36.340 -84 E HG3 2.200 -84 E HG2 2.200 -84 E CD 183.250 -84 E C 177.550 -85 D N 119.500 -85 D H 7.950 -85 D CA 55.850 -85 D HA 4.440 -85 D CB 40.280 -85 D HB3 2.500 -85 D HB2 2.610 -85 D CG 179.940 -85 D C 178.260 -86 F N 120.560 -86 F H 7.970 -86 F CA 60.250 -86 F HA 4.320 -86 F CB 39.390 -86 F HB3 3.200 -86 F HB2 3.070 -86 F HD1 7.140 -86 F HE1 6.910 -86 F HE2 6.910 -86 F HD2 7.140 -86 F C 177.160 -87 V N 118.150 -87 V H 8.170 -87 V CA 67.050 -87 V HA 3.620 -87 V CB 31.790 -87 V HB 2.220 -87 V CG2 23.370 -87 V HG2 1.130 -87 V CG1 21.540 -87 V HG1 1.010 -87 V C 178.260 -88 K N 118.380 -88 K H 7.820 -88 K CA 58.950 -88 K HA 4.050 -88 K CB 32.050 -88 K HB3 1.810 -88 K HB2 1.810 -88 K CG 25.220 -88 K HG3 1.590 -88 K HG2 1.380 -88 K CD 29.010 -88 K HD3 1.390 -88 K HD2 1.290 -88 K CE 41.880 -88 K HE3 2.870 -88 K C 178.660 -89 A N 120.470 -89 A H 7.500 -89 A CA 54.550 -89 A HA 4.050 -89 A CB 18.250 -89 A HB 1.330 -89 A C 179.660 -90 F N 114.710 -90 F H 7.760 -90 F CA 60.950 -90 F HA 4.090 -90 F CB 38.640 -90 F HB3 2.570 -90 F HB2 1.950 -90 F HD1 7.080 -90 F HE1 6.850 -90 F HE2 6.850 -90 F HD2 7.080 -90 F C 177.860 -91 Q N 117.920 -91 Q H 7.990 -91 Q CA 58.750 -91 Q HA 3.950 -91 Q CB 28.250 -91 Q HB3 2.190 -91 Q HB2 2.070 -91 Q CG 34.710 -91 Q HG3 2.640 -91 Q HG2 2.500 -91 Q CD 180.300 -91 Q NE2 111.900 -91 Q HE21 7.410 -91 Q HE22 6.750 -91 Q C 177.860 -92 V N 116.260 -92 V H 7.130 -92 V CA 64.650 -92 V HA 3.580 -92 V CB 31.780 -92 V HB 1.720 -92 V CG2 21.630 -92 V HG2 0.740 -92 V CG1 20.600 -92 V HG1 0.410 -92 V C 176.660 -93 F N 116.900 -93 F H 7.190 -93 F CA 58.450 -93 F HA 4.470 -93 F CB 40.030 -93 F HB3 3.390 -93 F HB2 2.790 -93 F C 175.560 -94 D N 120.220 -94 D H 7.890 -94 D CA 52.250 -94 D HA 5.090 -94 D CB 40.140 -94 D HB3 2.660 -94 D HB2 2.930 -94 D CG 181.200 -94 D C 176.860 -95 K N 123.070 -95 K H 8.230 -95 K CA 59.150 -95 K HA 4.060 -95 K CB 32.350 -95 K HB3 1.840 -95 K HB2 1.840 -95 K CG 25.050 -95 K HG3 1.470 -95 K CD 28.870 -95 K HD3 1.650 -95 K CE 41.920 -95 K HE3 2.940 -95 K C 178.560 -96 E N 115.700 -96 E H 8.780 -96 E CA 55.650 -96 E HA 4.430 -96 E CB 29.120 -96 E HB3 1.890 -96 E HB2 2.250 -96 E CG 36.450 -96 E HG3 2.150 -96 E HG2 2.250 -96 E CD 183.750 -96 E C 175.760 -97 S N 114.120 -97 S H 7.920 -97 S CA 58.890 -97 S HA 4.070 -97 S CB 61.150 -97 S HB3 3.930 -97 S HB2 4.000 -97 S C 175.360 -98 T N 113.560 -98 T H 9.820 -98 T CA 62.550 -98 T HA 4.240 -98 T HB 4.240 -98 T CG2 22.280 -98 T HG2 1.190 -98 T C 177.360 -99 G N 112.100 -99 G H 10.040 -99 G CA 45.240 -99 G HA3 3.060 -99 G HA2 3.980 -99 G C 173.060 -100 K N 119.730 -100 K H 7.880 -100 K CA 53.950 -100 K HA 5.460 -100 K CB 36.430 -100 K HB3 1.560 -100 K HB2 1.560 -100 K CG 24.850 -100 K HG3 1.270 -100 K HG2 1.050 -100 K CD 28.640 -100 K HD3 1.480 -100 K HD2 1.410 -100 K CE 42.210 -100 K HE3 2.800 -100 K HE2 2.830 -100 K C 175.860 -101 V N 111.340 -101 V H 8.350 -101 V CA 58.750 -101 V HA 4.810 -101 V CB 36.310 -101 V HB 2.350 -101 V CG2 22.890 -101 V HG2 1.000 -101 V CG1 19.820 -101 V HG1 0.910 -101 V C 174.460 -102 S N 118.750 -102 S H 9.330 -102 S CA 57.950 -102 S HA 4.620 -102 S CB 64.530 -102 S HB3 4.080 -102 S HB2 4.230 -102 S C 175.560 -103 V N 120.400 -103 V H 8.240 -103 V CA 66.250 -103 V HA 3.510 -103 V HB 1.900 -103 V CG2 22.610 -103 V HG2 0.920 -103 V CG1 21.010 -103 V HG1 0.860 -103 V C 177.660 -104 G N 106.850 -104 G H 8.470 -104 G CA 46.900 -104 G HA3 3.660 -104 G HA2 3.770 -104 G C 176.660 -105 D N 123.080 -105 D H 7.650 -105 D CA 56.850 -105 D HA 4.320 -105 D CB 39.740 -105 D HB3 2.580 -105 D HB2 1.820 -105 D CG 178.730 -105 D C 177.860 -106 L N 121.160 -106 L H 8.000 -106 L CA 58.380 -106 L HA 3.850 -106 L CB 41.150 -106 L HB3 1.890 -106 L HB2 1.290 -106 L CG 27.010 -106 L HG 1.470 -106 L CD1 26.090 -106 L HD1 0.260 -106 L CD2 23.940 -106 L HD2 0.480 -106 L C 178.160 -107 R N 116.970 -107 R H 8.350 -107 R CA 60.650 -107 R HA 3.600 -107 R CB 29.810 -107 R HB3 1.840 -107 R HB2 1.840 -107 R CG 28.620 -107 R CD 42.840 -107 R HD3 3.180 -107 R HD2 3.040 -107 R C 178.660 -108 Y N 119.300 -108 Y H 7.730 -108 Y CA 60.950 -108 Y HA 4.120 -108 Y CB 37.990 -108 Y HB3 3.030 -108 Y HB2 3.030 -108 Y CD1 133.160 -108 Y HD1 7.010 -108 Y CE1 118.230 -108 Y HE1 6.760 -108 Y CE2 118.230 -108 Y HE2 6.760 -108 Y CD2 133.160 -108 Y HD2 7.010 -108 Y C 178.360 -109 M N 119.560 -109 M H 8.180 -109 M CA 58.350 -109 M HA 3.750 -109 M CB 32.510 -109 M HB3 1.820 -109 M HB2 1.780 -109 M CG 32.180 -109 M HG3 2.010 -109 M HG2 2.010 -109 M CE 17.110 -109 M HE 1.150 -109 M C 178.760 -110 L N 116.600 -110 L H 8.150 -110 L CA 57.250 -110 L HA 4.060 -110 L CB 42.500 -110 L HB3 1.360 -110 L HB2 1.850 -110 L CG 26.870 -110 L HG 1.530 -110 L CD1 26.780 -110 L HD1 0.820 -110 L CD2 22.840 -110 L HD2 0.870 -110 L C 178.760 -111 T N 109.460 -111 T H 7.830 -111 T CA 63.950 -111 T HA 4.300 -111 T HB 4.210 -111 T CG2 21.510 -111 T HG2 1.170 -111 T C 176.460 -112 G N 108.970 -112 G H 7.730 -112 G CA 45.480 -112 G HA3 3.580 -112 G HA2 4.060 -112 G C 174.460 -113 L N 119.980 -113 L H 7.440 -113 L CA 55.150 -113 L HA 4.300 -113 L HB3 1.740 -113 L HB2 1.520 -113 L CG 26.380 -113 L HG 1.660 -113 L CD1 25.520 -113 L HD1 0.740 -113 L CD2 23.220 -113 L HD2 0.720 -113 L C 177.760 -114 G N 107.470 -114 G H 8.220 -114 G CA 46.050 -114 G HA3 3.790 -114 G HA2 3.860 -114 G C 174.660 -115 E N 121.140 -115 E H 8.160 -115 E CA 56.650 -115 E HA 4.180 -115 E CB 29.550 -115 E HB3 2.020 -115 E HB2 1.830 -115 E CG 36.330 -115 E HG3 2.190 -115 E HG2 2.190 -115 E CD 183.550 -115 E C 176.060 -116 K N 118.970 -116 K H 8.100 -116 K CA 56.850 -116 K HA 4.030 -116 K CB 31.280 -116 K HB3 1.750 -116 K HB2 1.750 -116 K CG 24.750 -116 K HG3 1.170 -116 K HG2 1.270 -116 K CD 28.850 -116 K HD3 1.590 -116 K CE 41.850 -116 K HE3 2.950 -116 K C 176.060 -117 L N 121.730 -117 L H 7.890 -117 L CA 54.350 -117 L HA 4.540 -117 L CB 44.010 -117 L HB3 1.420 -117 L HB2 1.450 -117 L CG 27.350 -117 L HG 1.620 -117 L CD1 26.290 -117 L HD1 0.770 -117 L CD2 23.640 -117 L HD2 0.730 -117 L C 177.660 -118 T N 112.420 -118 T H 8.870 -118 T CA 60.550 -118 T HA 4.410 -118 T CB 71.250 -118 T HB 4.600 -118 T CG2 21.770 -118 T HG2 1.270 -118 T C 175.460 -119 D N 120.210 -119 D H 8.680 -119 D CA 58.050 -119 D HA 4.160 -119 D CB 40.220 -119 D HB3 2.630 -119 D HB2 2.510 -119 D CG 179.950 -119 D C 178.060 -120 A N 119.850 -120 A H 8.150 -120 A CA 54.750 -120 A HA 4.120 -120 A CB 18.250 -120 A HB 1.360 -120 A C 180.960 -121 E N 118.800 -121 E H 7.680 -121 E CA 59.050 -121 E HA 3.950 -121 E CB 30.480 -121 E HB3 2.360 -121 E HB2 1.900 -121 E CG 37.880 -121 E HG3 2.210 -121 E HG2 2.280 -121 E CD 183.350 -121 E C 179.960 -122 V N 121.160 -122 V H 8.210 -122 V CA 67.350 -122 V HA 3.420 -122 V CB 31.440 -122 V HB 2.150 -122 V CG2 22.110 -122 V HG2 0.820 -122 V CG1 24.550 -122 V HG1 0.910 -122 V C 177.260 -123 D N 118.580 -123 D H 8.270 -123 D CA 57.650 -123 D HA 4.190 -123 D CB 39.850 -123 D HB3 2.520 -123 D HB2 2.780 -123 D CG 179.950 -123 D C 179.460 -124 E N 117.680 -124 E H 7.480 -124 E CA 59.050 -124 E HA 3.980 -124 E CB 29.440 -124 E HB3 2.040 -124 E HB2 2.040 -124 E CG 35.660 -124 E HG3 2.270 -124 E HG2 2.300 -124 E CD 183.350 -124 E C 179.410 -125 L N 119.890 -125 L H 7.780 -125 L CA 57.550 -125 L HA 4.050 -125 L CB 42.520 -125 L HB3 2.010 -125 L HB2 1.500 -125 L CG 26.780 -125 L HG 1.850 -125 L CD1 26.070 -125 L HD1 0.820 -125 L CD2 23.570 -125 L HD2 0.760 -125 L C 179.060 -126 L N 115.300 -126 L H 7.830 -126 L CA 55.650 -126 L HA 4.100 -126 L CB 41.710 -126 L HB3 1.710 -126 L HB2 1.480 -126 L CG 27.290 -126 L CD1 25.760 -126 L HD1 0.670 -126 L CD2 23.250 -126 L HD2 0.550 -126 L C 178.560 -127 K N 120.290 -127 K H 7.360 -127 K CA 58.950 -127 K HA 4.010 -127 K HB3 1.830 -127 K HB2 1.800 -127 K CG 25.220 -127 K HG3 1.390 -127 K HG2 1.250 -127 K CD 29.010 -127 K HD3 1.660 -127 K CE 41.820 -127 K HE3 2.930 -127 K C 177.960 -128 G N 108.220 -128 G H 8.290 -128 G CA 45.050 -128 G HA3 3.830 -128 G HA2 4.030 -128 G C 174.160 -129 V N 119.750 -129 V H 7.320 -129 V CA 61.550 -129 V HA 4.100 -129 V CB 32.900 -129 V HB 2.050 -129 V CG2 22.240 -129 V HG2 1.020 -129 V CG1 21.590 -129 V HG1 0.890 -129 V C 175.060 -130 E N 126.890 -130 E H 8.590 -130 E CA 56.550 -130 E HA 4.200 -130 E CB 29.950 -130 E HB3 1.910 -130 E HB2 1.910 -130 E CG 36.330 -130 E HG3 2.050 -130 E HG2 2.050 -130 E CD 184.150 -130 E C 175.160 -131 V N 124.960 -131 V H 8.200 -131 V CA 60.810 -131 V HA 4.230 -131 V CB 33.280 -131 V HB 1.830 -131 V CG2 21.130 -131 V HG2 0.870 -131 V CG1 20.390 -131 V HG1 0.780 -131 V C 176.460 -132 D N 125.860 -132 D H 8.730 -132 D CA 52.950 -132 D HA 4.630 -132 D CB 41.240 -132 D HB3 3.300 -132 D HB2 2.720 -132 D CG 179.870 -132 D C 178.760 -133 S N 112.700 -133 S H 8.350 -133 S CA 60.930 -133 S HA 4.130 -133 S CB 63.100 -133 S HB3 3.910 -133 S HB2 3.910 -133 S C 175.160 -134 N N 118.790 -134 N H 8.390 -134 N CA 52.550 -134 N HA 4.890 -134 N HB3 2.830 -134 N HB2 2.830 -134 N CG 177.670 -134 N ND2 116.400 -134 N HD21 8.140 -134 N HD22 6.760 -134 N C 175.660 -135 G N 108.960 -135 G H 8.330 -135 G CA 45.910 -135 G HA3 3.560 -135 G HA2 4.080 -135 G C 174.260 -136 E N 118.640 -136 E H 8.230 -136 E CA 55.150 -136 E HA 4.860 -136 E CB 33.130 -136 E HB3 2.180 -136 E HB2 1.640 -136 E CG 36.990 -136 E HG3 2.030 -136 E HG2 1.630 -136 E CD 182.450 -136 E C 175.260 -137 I N 115.990 -137 I H 8.920 -137 I CA 58.850 -137 I HA 4.440 -137 I CB 42.610 -137 I HB 1.510 -137 I CG1 27.570 -137 I HG13 1.380 -137 I HG12 0.870 -137 I CD1 15.790 -137 I HD1 0.510 -137 I CG2 18.990 -137 I HG2 0.610 -137 I C 174.860 -138 D N 122.910 -138 D H 8.430 -138 D CA 52.750 -138 D HA 4.760 -138 D CB 40.940 -138 D HB3 2.880 -138 D HB2 2.350 -138 D CG 179.450 -138 D C 176.660 -139 Y N 124.930 -139 Y H 7.470 -139 Y CA 59.550 -139 Y HA 4.130 -139 Y CB 36.850 -139 Y HB3 2.210 -139 Y HB2 2.160 -139 Y CD1 132.070 -139 Y HD1 6.530 -139 Y CE1 117.600 -139 Y HE1 6.630 -139 Y CE2 117.600 -139 Y HE2 6.630 -139 Y CD2 132.070 -139 Y HD2 6.530 -139 Y C 176.460 -140 K N 124.900 -140 K H 8.120 -140 K CA 60.650 -140 K HA 3.890 -140 K CB 31.230 -140 K HB3 1.710 -140 K HB2 1.710 -140 K CG 25.930 -140 K HG3 1.280 -140 K HG2 1.190 -140 K CD 28.970 -140 K HD3 1.580 -140 K CE 41.570 -140 K HE3 2.880 -140 K HE2 2.880 -140 K C 178.960 -141 K N 119.550 -141 K H 7.700 -141 K CA 58.750 -141 K HA 3.950 -141 K CB 32.300 -141 K HB3 1.640 -141 K HB2 1.750 -141 K CG 25.040 -141 K HG3 1.390 -141 K HG2 1.390 -141 K CD 28.870 -141 K HD3 1.610 -141 K CE 41.880 -141 K HE3 3.050 -141 K C 177.860 -142 F N 118.230 -142 F H 7.680 -142 F CA 61.450 -142 F HA 4.170 -142 F CB 39.630 -142 F HB3 3.060 -142 F HB2 3.060 -142 F HD1 7.040 -142 F HE1 6.780 -142 F HE2 6.780 -142 F HD2 7.040 -142 F C 177.260 -143 I N 118.790 -143 I H 8.410 -143 I CA 65.150 -143 I HA 3.300 -143 I CB 38.370 -143 I HB 1.960 -143 I CG1 29.730 -143 I HG13 1.990 -143 I HG12 1.030 -143 I CD1 14.870 -143 I HD1 0.910 -143 I CG2 18.180 -143 I HG2 0.910 -143 I C 176.960 -144 E N 116.360 -144 E H 7.610 -144 E CA 59.150 -144 E HA 3.860 -144 E CB 29.870 -144 E HB3 1.950 -144 E HB2 1.950 -144 E CG 36.280 -144 E HG3 2.340 -144 E HG2 2.340 -144 E CD 183.550 -144 E C 178.260 -145 D N 115.730 -145 D H 8.390 -145 D CA 56.150 -145 D HA 4.460 -145 D CB 41.110 -145 D HB3 2.500 -145 D HB2 2.690 -145 D CG 179.170 -145 D C 177.860 -146 V N 117.240 -146 V H 7.750 -146 V CA 64.250 -146 V HA 3.850 -146 V CB 32.460 -146 V HB 1.350 -146 V CG2 22.050 -146 V HG2 0.620 -146 V CG1 21.660 -146 V HG1 0.590 -146 V C 176.960 -147 L N 117.240 -147 L H 7.290 -147 L CA 56.150 -147 L HA 4.070 -147 L CB 41.580 -147 L HB3 1.390 -147 L HB2 1.530 -147 L CG 26.420 -147 L CD1 25.280 -147 L HD1 0.650 -147 L CD2 22.940 -147 L HD2 0.620 -147 L C 177.460 -148 R N 117.390 -148 R H 7.530 -148 R CA 56.250 -148 R HA 4.200 -148 R CB 29.580 -148 R HB3 1.840 -148 R HB2 1.800 -148 R CG 27.210 -148 R HG3 1.530 -148 R HG2 1.530 -148 R CD 43.390 -148 R HD3 3.130 -148 R HD2 3.130 -148 R C 175.360 -149 Q H 7.530 -149 Q HA 4.060 -149 Q HB3 1.780 -149 Q HB2 2.090 -149 Q CG 34.330 -149 Q HG3 2.200 -149 Q HG2 2.200 -149 Q CD 180.880 -149 Q NE2 113.050 -149 Q HE21 7.410 -149 Q HE22 6.720 - -S2 -16 0.834311171594 K -46 0.91220286436 I -51 0.884269429055 S -57 0.395001023639 S -78 0.733933927719 T -125 0.839088760552 L -140 0.912827333456 K - -pH -6.90 diff --git a/train_model/shifts/R142_bmr4425.tab b/train_model/shifts/R142_bmr4425.tab deleted file mode 100644 index 24f70f9..0000000 --- a/train_model/shifts/R142_bmr4425.tab +++ /dev/null @@ -1,808 +0,0 @@ -DATA SEQUENCE AAEISGHIVRSPMVGTFYRTPSPDAKAFIEVGQKVNVGDTLCIVEAMKMMNQIEADKSGTVKAILVESGQPVEFDEPLVVIE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -75 A H 8.290 -75 A HA 4.330 -75 A HB 1.450 -75 A CA 52.430 -75 A CB 19.070 -75 A N 123.570 -76 A H 8.210 -76 A HA 4.310 -76 A HB 1.430 -76 A CA 52.530 -76 A CB 19.200 -76 A N 122.720 -77 E H 8.310 -77 E HA 4.350 -77 E CA 56.270 -77 E N 119.790 -78 I H 8.080 -78 I HA 4.220 -78 I HB 1.890 -78 I HG12 1.530 -78 I HG13 1.190 -78 I HG2 0.910 -78 I HD1 0.860 -78 I CA 61.180 -78 I CB 38.830 -78 I CG1 27.180 -78 I CG2 17.630 -78 I CD1 13.100 -78 I N 122.030 -79 S H 8.300 -79 S HA 4.570 -79 S HB2 3.910 -79 S HB3 3.910 -79 S CA 57.970 -79 S CB 63.970 -79 S N 120.100 -80 G H 8.110 -80 G HA2 4.070 -80 G HA3 4.000 -80 G CA 44.190 -80 G N 109.390 -81 H H 8.850 -81 H HA 4.850 -81 H HB2 3.470 -81 H HB3 3.170 -81 H HD2 6.680 -81 H HE1 8.620 -81 H CA 55.160 -81 H CB 29.130 -81 H CD2 118.860 -81 H CE1 137.320 -81 H N 119.790 -82 I H 8.500 -82 I HA 4.440 -82 I HB 1.680 -82 I HG12 1.630 -82 I HG13 0.940 -82 I HG2 0.650 -82 I HD1 0.800 -82 I CA 60.510 -82 I CB 39.060 -82 I CG1 28.130 -82 I CG2 18.420 -82 I CD1 13.110 -82 I N 128.250 -83 V H 9.030 -83 V HA 4.100 -83 V HB 1.960 -83 V HG1 1.040 -83 V HG2 0.890 -83 V CA 62.180 -83 V CB 32.440 -83 V CG1 20.640 -83 V CG2 20.290 -83 V N 128.740 -84 R H 8.840 -84 R HA 4.820 -84 R HB2 1.420 -84 R HB3 1.130 -84 R HG2 1.410 -84 R HG3 0.930 -84 R HD2 3.020 -84 R HD3 2.950 -84 R CA 54.090 -84 R CB 32.810 -84 R CG 29.670 -84 R CD 42.670 -84 R N 128.970 -85 S H 8.520 -85 S HA 4.540 -85 S HB2 4.540 -85 S HB3 3.830 -85 S CA 56.020 -85 S CB 64.500 -85 S N 113.380 -86 P HA 4.880 -86 P HB2 2.390 -86 P HB3 2.300 -86 P HG2 2.270 -86 P HG3 1.900 -86 P HD2 4.140 -86 P HD3 3.810 -86 P CA 63.260 -86 P CB 31.830 -86 P CG 26.410 -86 P CD 50.600 -87 M H 7.850 -87 M HA 4.990 -87 M HB2 2.270 -87 M HB3 2.020 -87 M HG2 2.260 -87 M HG3 2.160 -87 M CA 55.130 -87 M CB 34.900 -87 M CG 30.270 -87 M N 115.020 -88 V H 8.170 -88 V HA 4.410 -88 V HB 2.040 -88 V HG1 1.250 -88 V HG2 1.150 -88 V CA 61.520 -88 V CB 32.700 -88 V CG1 22.830 -88 V CG2 21.150 -88 V N 121.500 -89 G H 8.010 -89 G HA2 4.240 -89 G HA3 4.240 -89 G CA 46.260 -89 G N 112.830 -90 T H 9.080 -90 T HA 4.730 -90 T HB 4.040 -90 T HG2 0.820 -90 T CA 62.680 -90 T CB 70.210 -90 T CG2 21.370 -90 T N 120.410 -91 F H 8.800 -91 F HA 5.000 -91 F HB2 3.130 -91 F HB3 3.000 -91 F HD1 7.030 -91 F HD2 7.030 -91 F HE1 7.320 -91 F HE2 7.320 -91 F HZ 6.870 -91 F CA 57.830 -91 F CB 42.110 -91 F CD1 131.610 -91 F CD2 131.610 -91 F CE1 131.430 -91 F CE2 131.430 -91 F CZ 127.080 -91 F N 129.800 -92 Y H 8.910 -92 Y HA 4.860 -92 Y HB2 3.270 -92 Y HB3 2.490 -92 Y HD1 7.080 -92 Y HD2 7.080 -92 Y HE1 6.820 -92 Y HE2 6.820 -92 Y CA 58.060 -92 Y CB 43.000 -92 Y CD1 132.970 -92 Y CD2 132.970 -92 Y CE1 117.540 -92 Y CE2 117.540 -92 Y N 122.820 -93 R H 8.560 -93 R HA 4.260 -93 R HB2 2.210 -93 R HB3 2.080 -93 R HG2 2.310 -93 R HG3 1.830 -93 R HD2 3.860 -93 R HD3 3.490 -93 R CA 55.340 -93 R CB 31.530 -93 R CG 26.880 -93 R CD 41.740 -93 R N 117.890 -94 T H 7.560 -94 T HA 4.450 -94 T HB 4.090 -94 T HG2 1.040 -94 T CA 56.810 -94 T CB 69.750 -94 T CG2 21.570 -94 T N 109.300 -95 P HA 4.320 -95 P HB2 2.290 -95 P HB3 2.050 -95 P HG2 1.910 -95 P HG3 1.770 -95 P HD2 3.510 -95 P HD3 2.340 -95 P CA 63.550 -95 P CB 31.480 -95 P CG 26.320 -95 P CD 49.690 -96 S H 7.180 -96 S HA 4.650 -96 S HB2 3.980 -96 S HB3 3.790 -96 S CA 56.460 -96 S CB 62.970 -96 S N 112.570 -97 P HA 4.330 -97 P HB2 2.400 -97 P HB3 1.910 -97 P HG2 2.070 -97 P HG3 1.930 -97 P CA 65.460 -97 P CB 31.830 -97 P CG 27.480 -98 D H 8.300 -98 D HA 4.670 -98 D HB2 2.730 -98 D HB3 2.730 -98 D CA 53.480 -98 D CB 40.420 -98 D N 114.490 -99 A H 7.350 -99 A HA 4.540 -99 A HB 1.360 -99 A CA 50.750 -99 A CB 22.040 -99 A N 123.370 -100 K H 8.070 -100 K HA 4.210 -100 K HG2 1.550 -100 K HG3 1.550 -100 K HD2 1.740 -100 K HD3 1.740 -100 K HE2 3.090 -100 K HE3 3.090 -100 K CA 55.720 -100 K CG 24.450 -100 K CD 28.920 -100 K CE 42.060 -100 K N 119.270 -101 A H 8.470 -101 A HA 4.030 -101 A HB 1.520 -101 A CA 52.200 -101 A CB 19.100 -101 A N 123.360 -102 F H 7.450 -102 F HA 4.260 -102 F HB2 3.440 -102 F HB3 2.680 -102 F HD1 7.210 -102 F HD2 7.210 -102 F HE1 7.140 -102 F HE2 7.140 -102 F CA 61.530 -102 F CB 40.120 -102 F CD1 131.930 -102 F CD2 131.930 -102 F CE1 130.510 -102 F CE2 130.510 -102 F N 117.750 -103 I H 7.680 -103 I HA 5.230 -103 I HB 1.780 -103 I HG12 1.730 -103 I HG13 1.570 -103 I HG2 1.130 -103 I HD1 1.000 -103 I CA 58.290 -103 I CB 44.160 -103 I CG1 25.400 -103 I CG2 19.790 -103 I CD1 16.130 -103 I N 106.070 -104 E H 7.300 -104 E HA 4.590 -104 E HB2 2.180 -104 E HB3 1.760 -104 E HG2 2.430 -104 E HG3 2.360 -104 E CA 53.560 -104 E CB 33.210 -104 E CG 34.540 -104 E N 117.090 -105 V H 9.070 -105 V HA 3.450 -105 V HB 2.050 -105 V HG1 1.070 -105 V HG2 1.010 -105 V CA 65.950 -105 V CB 31.240 -105 V CG1 22.810 -105 V CG2 21.450 -105 V N 122.100 -106 G H 9.330 -106 G HA2 4.530 -106 G HA3 3.620 -106 G CA 44.600 -106 G N 116.430 -107 Q H 7.900 -107 Q HA 4.450 -107 Q HB2 2.450 -107 Q HB3 2.120 -107 Q HG2 2.660 -107 Q HG3 2.500 -107 Q HE21 7.770 -107 Q HE22 7.110 -107 Q CA 56.110 -107 Q CB 31.300 -107 Q CG 33.590 -107 Q N 121.680 -107 Q NE2 111.860 -108 K H 8.760 -108 K HA 5.000 -108 K HB2 1.890 -108 K HB3 1.890 -108 K HG2 1.560 -108 K HG3 1.500 -108 K HD2 1.740 -108 K HD3 1.740 -108 K HE2 3.050 -108 K HE3 3.050 -108 K CA 56.100 -108 K CB 32.640 -108 K CG 25.060 -108 K CD 28.850 -108 K CE 42.150 -108 K N 125.470 -109 V H 9.260 -109 V HA 4.870 -109 V HB 2.200 -109 V HG1 0.940 -109 V HG2 0.870 -109 V CA 58.850 -109 V CB 35.420 -109 V CG1 22.320 -109 V CG2 18.520 -109 V N 117.580 -110 N H 9.080 -110 N HA 5.100 -110 N HB2 2.720 -110 N HB3 2.660 -110 N HD21 8.080 -110 N HD22 6.980 -110 N CA 50.750 -110 N CB 41.520 -110 N N 122.660 -110 N ND2 115.140 -111 V H 8.110 -111 V HA 3.190 -111 V HB 1.840 -111 V HG1 0.920 -111 V HG2 0.900 -111 V CA 64.920 -111 V CB 31.180 -111 V CG1 20.750 -111 V CG2 22.110 -111 V N 120.310 -112 G H 8.960 -112 G HA2 4.510 -112 G HA3 3.700 -112 G CA 44.490 -112 G N 116.230 -113 D H 8.210 -113 D HA 4.660 -113 D HB2 2.810 -113 D HB3 2.690 -113 D CA 54.770 -113 D CB 40.560 -113 D N 122.340 -114 T H 8.830 -114 T HA 3.900 -114 T HB 3.540 -114 T HG2 0.120 -114 T CA 65.020 -114 T CB 68.790 -114 T CG2 21.740 -114 T N 120.430 -115 L H 9.240 -115 L HA 4.540 -115 L HB2 1.860 -115 L HG 2.000 -115 L HD1 0.930 -115 L HD2 0.860 -115 L CA 55.000 -115 L CB 44.930 -115 L CG 26.560 -115 L CD1 23.510 -115 L CD2 26.920 -115 L N 122.730 -116 C H 7.520 -116 C HA 4.600 -116 C HB2 3.260 -116 C HB3 2.640 -116 C CA 55.860 -116 C CB 29.140 -116 C N 109.050 -117 I H 8.440 -117 I HA 5.180 -117 I HB 1.670 -117 I HG12 1.540 -117 I HG13 1.070 -117 I HG2 0.980 -117 I HD1 1.000 -117 I CA 58.420 -117 I CB 43.010 -117 I CG1 28.590 -117 I CG2 18.330 -117 I CD1 13.930 -117 I N 118.670 -118 V H 8.740 -118 V HA 4.830 -118 V HB 1.930 -118 V HG1 1.060 -118 V HG2 0.670 -118 V CA 62.000 -118 V CB 34.310 -118 V CG1 21.740 -118 V CG2 21.160 -118 V N 123.780 -119 E H 9.960 -119 E HA 5.370 -119 E HB2 2.420 -119 E HB3 2.140 -119 E CA 54.790 -119 E CB 31.500 -119 E N 132.250 -120 A H 8.830 -120 A HA 4.800 -120 A HB 1.620 -120 A CA 52.330 -120 A CB 22.280 -120 A N 130.180 -121 M H 9.570 -121 M HA 4.160 -121 M HG2 2.710 -121 M HG3 2.630 -121 M CA 56.480 -121 M CG 32.540 -121 M N 122.490 -122 K H 8.860 -122 K HA 3.920 -122 K HB2 2.210 -122 K HB3 2.100 -122 K HG2 1.430 -122 K HD2 1.780 -122 K HD3 1.710 -122 K HE2 3.060 -122 K HE3 3.060 -122 K CA 57.570 -122 K CB 29.940 -122 K CG 25.310 -122 K CD 28.800 -122 K CE 42.220 -122 K N 110.400 -123 M H 8.100 -123 M HA 4.790 -123 M HB2 2.240 -123 M HB3 2.120 -123 M HG2 2.630 -123 M HG3 2.630 -123 M HE 2.010 -123 M CA 54.400 -123 M CB 34.350 -123 M CG 31.870 -123 M CE 17.120 -123 M N 119.990 -124 M H 8.750 -124 M HA 4.470 -124 M HB2 2.270 -124 M HB3 1.810 -124 M HG2 2.750 -124 M HG3 2.540 -124 M HE 1.950 -124 M CA 54.180 -124 M CB 31.760 -124 M CG 32.190 -124 M CE 17.850 -124 M N 122.680 -125 N H 7.960 -125 N HA 4.800 -125 N HB2 3.270 -125 N HB3 2.560 -125 N HD21 7.230 -125 N HD22 7.200 -125 N CA 53.620 -125 N CB 39.690 -125 N N 122.540 -125 N ND2 114.830 -126 Q H 9.070 -126 Q HA 4.340 -126 Q HB2 2.050 -126 Q HB3 1.940 -126 Q HG2 2.500 -126 Q HG3 2.040 -126 Q HE21 7.560 -126 Q HE22 6.920 -126 Q CA 56.350 -126 Q CB 28.660 -126 Q CG 34.600 -126 Q N 124.430 -126 Q NE2 110.940 -127 I H 8.390 -127 I HA 4.330 -127 I HB 2.310 -127 I HG12 1.480 -127 I HG13 1.110 -127 I HG2 0.760 -127 I HD1 0.680 -127 I CA 58.840 -127 I CB 35.660 -127 I CG1 28.140 -127 I CG2 17.230 -127 I CD1 10.740 -127 I N 126.450 -128 E H 8.810 -128 E HA 5.040 -128 E HB2 1.860 -128 E HB3 1.640 -128 E HG2 2.230 -128 E HG3 2.230 -128 E CA 53.580 -128 E CB 31.250 -128 E CG 33.630 -128 E N 126.650 -129 A H 9.030 -129 A HA 4.050 -129 A HB 1.590 -129 A CA 53.590 -129 A CB 18.360 -129 A N 122.420 -130 D H 8.700 -130 D HA 4.720 -130 D HB2 3.070 -130 D HB3 2.800 -130 D CA 52.840 -130 D CB 39.480 -130 D N 122.150 -131 K H 7.320 -131 K HA 4.230 -131 K HB2 1.170 -131 K HB3 1.170 -131 K HG2 1.270 -131 K HG3 1.150 -131 K HD2 1.230 -131 K HD3 1.230 -131 K HE2 2.920 -131 K HE3 2.920 -131 K CA 54.920 -131 K CB 36.170 -131 K CG 24.110 -131 K CD 28.890 -131 K CE 41.990 -131 K N 120.290 -132 S H 8.340 -132 S HA 4.790 -132 S HB2 4.100 -132 S HB3 4.100 -132 S CA 56.590 -132 S CB 64.280 -132 S N 117.370 -133 G H 8.380 -133 G HA2 4.330 -133 G HA3 3.980 -133 G CA 45.660 -133 G N 109.960 -134 T H 9.190 -134 T HA 4.970 -134 T HB 3.970 -134 T HG2 1.090 -134 T CA 61.770 -134 T CB 70.440 -134 T CG2 21.390 -134 T N 119.450 -135 V H 9.130 -135 V HA 3.990 -135 V HB 2.510 -135 V HG1 1.080 -135 V HG2 0.860 -135 V CA 64.480 -135 V CB 31.240 -135 V CG1 22.510 -135 V CG2 22.000 -135 V N 126.500 -136 K H 9.330 -136 K HA 4.550 -136 K HB2 1.700 -136 K HB3 1.700 -136 K HG2 1.490 -136 K HG3 1.490 -136 K HD2 1.700 -136 K HD3 1.700 -136 K HE2 3.010 -136 K HE3 3.010 -136 K CA 55.870 -136 K CB 34.310 -136 K CG 24.350 -136 K CD 28.480 -136 K CE 41.770 -136 K N 133.160 -137 A H 7.670 -137 A HA 4.570 -137 A HB 1.310 -137 A CA 52.170 -137 A CB 22.140 -137 A N 117.280 -138 I H 8.900 -138 I HA 4.470 -138 I HB 1.850 -138 I HG12 1.530 -138 I HG13 0.980 -138 I HG2 1.250 -138 I HD1 0.940 -138 I CA 62.320 -138 I CB 39.510 -138 I CG1 28.120 -138 I CG2 18.060 -138 I CD1 14.390 -138 I N 123.120 -139 L H 8.370 -139 L HA 4.200 -139 L HB2 1.660 -139 L HB3 1.470 -139 L HG 1.250 -139 L HD1 0.740 -139 L HD2 0.620 -139 L CA 56.730 -139 L CB 42.240 -139 L CG 27.440 -139 L CD1 22.320 -139 L CD2 25.480 -139 L N 124.340 -140 V H 6.710 -140 V HA 4.170 -140 V HB 0.380 -140 V HG1 0.710 -140 V HG2 0.370 -140 V CA 59.860 -140 V CB 34.580 -140 V CG1 22.510 -140 V CG2 20.860 -140 V N 116.300 -141 E H 8.130 -141 E HA 4.600 -141 E HB2 2.200 -141 E HB3 1.900 -141 E HG2 2.490 -141 E HG3 2.380 -141 E CA 54.910 -141 E CB 31.020 -141 E CG 35.600 -141 E N 123.710 -142 S H 9.010 -142 S HA 4.460 -142 S HB2 4.260 -142 S HB3 4.050 -142 S CA 61.120 -142 S CB 63.670 -142 S N 116.380 -143 G H 9.710 -143 G HA2 4.430 -143 G HA3 3.220 -143 G CA 44.960 -143 G N 115.220 -144 Q H 7.770 -144 Q HA 4.760 -144 Q HB2 2.260 -144 Q HB3 2.160 -144 Q HG2 2.560 -144 Q HG3 2.410 -144 Q HE21 7.770 -144 Q HE22 7.030 -144 Q CA 53.640 -144 Q CB 29.240 -144 Q CG 34.160 -144 Q N 120.960 -144 Q NE2 113.640 -145 P HA 5.120 -145 P HB2 2.420 -145 P HB3 2.070 -145 P HG2 2.230 -145 P HG3 2.130 -145 P HD2 4.000 -145 P HD3 3.830 -145 P CA 62.530 -145 P CB 32.290 -145 P CG 27.280 -145 P CD 50.720 -146 V H 9.190 -146 V HA 5.080 -146 V HB 2.050 -146 V HG1 0.920 -146 V HG2 0.910 -146 V CA 58.410 -146 V CB 36.110 -146 V CG1 19.030 -146 V CG2 24.030 -146 V N 114.190 -147 E H 8.200 -147 E N 120.600 -148 F H 8.280 -148 F HA 3.710 -148 F HB2 3.070 -148 F HB3 2.930 -148 F HD1 7.070 -148 F HD2 7.070 -148 F HE1 7.410 -148 F HE2 7.410 -148 F HZ 7.370 -148 F CA 59.970 -148 F CB 38.980 -148 F CD1 131.290 -148 F CD2 131.290 -148 F CE1 131.430 -148 F CE2 131.430 -148 F CZ 130.210 -148 F N 120.860 -149 D H 8.540 -149 D HA 3.990 -149 D HB2 2.830 -149 D HB3 2.080 -149 D CA 55.040 -149 D CB 40.000 -149 D N 125.550 -150 E H 7.690 -150 E HA 4.400 -150 E HB2 2.180 -150 E HB3 1.850 -150 E CA 54.720 -150 E CB 30.880 -150 E N 122.330 -151 P HA 4.470 -151 P HB2 2.350 -151 P HB3 1.960 -151 P HG2 2.080 -151 P HG3 2.080 -151 P HD2 3.860 -151 P HD3 3.700 -151 P CG 27.340 -151 P CD 50.400 -152 L H 8.960 -152 L HA 4.610 -152 L HB2 1.850 -152 L HB3 1.410 -152 L HG 2.030 -152 L HD1 0.890 -152 L HD2 0.710 -152 L CA 56.170 -152 L CB 45.370 -152 L CG 26.190 -152 L CD1 25.620 -152 L CD2 23.160 -152 L N 120.790 -153 V H 7.380 -153 V HA 4.830 -153 V HB 1.830 -153 V HG1 1.130 -153 V CA 60.030 -153 V CB 38.100 -153 V CG1 22.610 -153 V N 115.740 -154 V H 8.690 -154 V HA 4.920 -154 V HB 1.880 -154 V HG1 0.890 -154 V HG2 0.860 -154 V CA 61.180 -154 V CB 33.500 -154 V CG1 21.020 -154 V CG2 21.250 -154 V N 125.780 -155 I H 9.490 -155 I HA 4.820 -155 I HB 1.600 -155 I HG12 1.680 -155 I HG13 0.940 -155 I HG2 0.680 -155 I HD1 0.940 -155 I CA 59.860 -155 I CB 41.830 -155 I CG1 28.110 -155 I CG2 16.560 -155 I CD1 13.920 -155 I N 130.270 -156 E H 9.280 -156 E HA 4.550 -156 E HB2 2.050 -156 E HB3 1.960 -156 E HG2 2.350 -156 E HG3 2.300 -156 E CA 57.800 -156 E CB 32.960 -156 E CG 36.370 -156 E N 133.230 - -S2 - -pH -6.80 diff --git a/train_model/shifts/R143_bmr5275.tab b/train_model/shifts/R143_bmr5275.tab deleted file mode 100644 index efaa4e4..0000000 --- a/train_model/shifts/R143_bmr5275.tab +++ /dev/null @@ -1,1518 +0,0 @@ -DATA SEQUENCE LDGPYQPTTFNPPVDYWMLLAPTAAGVVVEGTNNTDRWLATILVEPNVTSETRSYTLFGTQEQITIANASQTQWKFIDVVKTTQNGSYSQYGPLQSTPKLYAVMKHNGKIYTYNGETPNVTTKYYSTTNYDSVNMTAFCDFYIIPREEESTCTEYINNGL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -65 L N 122.870 -65 L H 8.010 -65 L CA 54.260 -65 L HA 4.640 -65 L CB 43.320 -65 L HB2 1.520 -65 L HB3 1.720 -65 L CG 27.130 -65 L HG 1.480 -65 L HD1 0.610 -65 L HD2 0.520 -65 L CD1 24.370 -65 L CD2 24.720 -65 L C 175.410 -66 D N 125.940 -66 D H 8.900 -66 D CA 53.610 -66 D HA 5.010 -66 D CB 41.580 -66 D HB2 3.690 -66 D HB3 2.830 -66 D C 174.680 -67 G H 7.860 -67 G CA 44.550 -67 G HA2 4.350 -67 G HA3 2.630 -68 P CA 61.170 -68 P HA 3.390 -68 P CB 33.850 -68 P HB2 1.610 -68 P HB3 1.480 -68 P C 175.340 -69 Y N 123.460 -69 Y H 9.260 -69 Y CA 56.840 -69 Y HA 4.100 -69 Y CB 39.100 -69 Y HB2 2.170 -69 Y HB3 0.470 -69 Y HE1 6.620 -69 Y HE2 6.620 -69 Y HD1 6.780 -69 Y HD2 6.780 -69 Y C 174.170 -70 Q N 117.780 -70 Q H 7.670 -70 Q CA 54.130 -70 Q HA 4.610 -70 Q CB 28.090 -70 Q HB2 1.880 -70 Q HB3 2.130 -70 Q CG 34.360 -70 Q HG2 2.440 -70 Q HG3 2.440 -70 Q NE2 113.350 -70 Q HE21 6.760 -70 Q HE22 7.670 -70 Q C 173.360 -71 P CA 64.700 -71 P HA 4.060 -71 P HB2 2.390 -71 P HG2 2.100 -71 P HG3 1.890 -71 P HD2 3.590 -71 P C 176.080 -72 T N 115.060 -72 T H 7.420 -72 T CA 60.590 -72 T HA 4.630 -72 T CB 68.140 -72 T HB 4.430 -72 T HG2 1.050 -72 T CG2 22.310 -72 T C 172.420 -73 T N 119.420 -73 T H 8.040 -73 T CA 62.150 -73 T HA 5.500 -73 T CB 70.550 -73 T HB 3.960 -73 T HG2 1.230 -73 T CG2 20.580 -73 T C 173.450 -74 F N 126.860 -74 F H 9.620 -74 F CA 55.420 -74 F HA 4.970 -74 F CB 40.100 -74 F HB2 3.030 -74 F HB3 3.310 -74 F HD1 7.070 -74 F HD2 7.070 -74 F HE1 6.850 -74 F HE2 6.850 -74 F C 171.320 -75 N N 120.740 -75 N H 8.520 -75 N CA 49.350 -75 N HA 4.420 -75 N CB 38.070 -75 N HB2 2.560 -75 N HB3 2.980 -75 N ND2 106.550 -75 N HD21 6.990 -75 N HD22 6.090 -75 N C 174.780 -76 P HD2 3.700 -76 P HD3 3.450 -77 P CA 61.760 -77 P CB 31.610 -77 P HB2 2.050 -77 P HB3 2.310 -77 P HG2 1.710 -77 P HG3 1.710 -77 P C 176.380 -78 V N 116.150 -78 V H 8.380 -78 V CA 61.880 -78 V HA 4.420 -78 V CB 31.920 -78 V HB 2.420 -78 V HG1 1.070 -78 V HG2 1.050 -78 V CG1 22.010 -78 V CG2 19.180 -78 V C 176.160 -79 D N 113.970 -79 D H 9.490 -79 D CA 56.840 -79 D HA 4.070 -79 D CB 37.370 -79 D HB2 2.940 -79 D HB3 3.380 -79 D C 174.510 -80 Y N 114.790 -80 Y H 7.440 -80 Y CA 57.640 -80 Y HA 4.850 -80 Y CB 41.630 -80 Y HB2 2.760 -80 Y HB3 2.790 -80 Y HE1 6.970 -80 Y HE2 6.970 -80 Y HD1 7.090 -80 Y HD2 7.090 -80 Y C 174.750 -81 W N 123.790 -81 W H 9.960 -81 W CA 57.220 -81 W HA 4.710 -81 W CB 31.670 -81 W HB2 3.070 -81 W HB3 3.250 -81 W NE1 127.800 -81 W HD1 6.590 -81 W HE3 7.250 -81 W HE1 10.040 -81 W HZ3 6.650 -81 W HZ2 6.920 -81 W HH2 6.340 -81 W C 175.520 -82 M N 124.230 -82 M H 9.610 -82 M CA 54.240 -82 M HA 5.580 -82 M CB 33.950 -82 M HB2 2.350 -82 M HB3 2.400 -82 M CG 36.770 -82 M HG3 1.650 -82 M C 174.350 -83 L N 130.020 -83 L H 9.680 -83 L CA 54.530 -83 L HA 5.060 -83 L CB 43.840 -83 L HB2 2.090 -83 L HB3 2.370 -83 L CG 27.130 -83 L HG 1.490 -83 L HD1 0.920 -83 L HD2 0.850 -83 L CD1 25.060 -83 L C 174.950 -84 L N 128.930 -84 L H 9.750 -84 L CA 55.750 -84 L HA 4.890 -84 L CB 43.590 -84 L HB2 1.350 -84 L HB3 1.720 -84 L CG 27.820 -84 L HG 1.850 -84 L HD1 1.090 -84 L HD2 1.130 -84 L CD1 25.750 -84 L CD2 25.750 -84 L C 174.180 -85 A N 123.110 -85 A H 8.380 -85 A CA 49.620 -85 A HA 5.410 -85 A HB 1.310 -85 A CB 19.720 -85 A C 173.890 -86 P CA 62.700 -86 P HA 4.690 -86 P CB 33.360 -86 P HB2 2.000 -86 P HB3 2.000 -86 P HD2 3.460 -86 P HD3 3.460 -86 P C 176.540 -87 T N 108.190 -87 T H 8.870 -87 T CA 61.300 -87 T HA 4.390 -87 T CB 70.180 -87 T HB 4.320 -87 T HG2 1.240 -87 T CG2 21.620 -87 T C 174.700 -88 A N 125.880 -88 A H 7.990 -88 A CA 50.820 -88 A HA 4.780 -88 A HB 1.550 -88 A CB 22.190 -88 A C 175.430 -89 A N 120.820 -89 A H 8.840 -89 A CA 52.980 -89 A HA 4.050 -89 A HB 1.660 -89 A CB 19.220 -89 A C 176.950 -90 G N 107.440 -90 G H 8.540 -90 G CA 44.370 -90 G HA2 4.910 -90 G HA3 3.990 -91 V H 8.820 -91 V CA 63.870 -91 V HA 4.060 -91 V CB 31.710 -91 V HB 1.550 -91 V HG1 0.740 -91 V HG2 0.930 -91 V CG1 21.270 -91 V CG2 22.300 -91 V C 175.790 -92 V N 126.580 -92 V H 9.270 -92 V CA 64.230 -92 V HA 4.270 -92 V CB 34.790 -92 V HB 2.020 -92 V HG1 0.920 -92 V HG2 1.250 -92 V CG1 22.650 -92 V CG2 21.440 -92 V C 174.770 -93 V N 115.800 -93 V H 7.510 -93 V CA 58.240 -93 V HA 5.640 -93 V CB 33.870 -93 V HB 2.410 -93 V HG1 0.950 -93 V HG2 1.040 -93 V CG1 18.520 -93 V CG2 21.620 -93 V C 171.120 -94 E N 122.710 -94 E H 8.520 -94 E CA 54.500 -94 E HA 5.690 -94 E CB 32.880 -94 E HB2 2.120 -94 E HB3 1.820 -94 E CG 34.360 -94 E HG2 2.000 -94 E HG3 1.960 -94 E C 175.140 -95 G N 107.960 -95 G H 10.070 -95 G CA 46.990 -95 G HA2 5.250 -95 G HA3 4.080 -95 G C 171.100 -96 T N 113.430 -96 T H 8.120 -96 T CA 58.250 -96 T HA 5.070 -96 T HB 3.770 -96 T CB 70.160 -96 T HG2 1.020 -96 T CG2 16.450 -96 T C 171.720 -97 N N 121.850 -97 N H 7.260 -97 N CA 51.800 -97 N HA 4.800 -97 N CB 38.380 -97 N HB2 2.280 -97 N HB3 3.340 -97 N C 175.950 -98 N N 115.060 -98 N H 9.280 -98 N CA 55.650 -98 N HA 3.770 -98 N CB 38.460 -98 N HB2 2.920 -98 N HB3 3.000 -98 N ND2 114.170 -98 N HD21 6.830 -98 N HD22 7.540 -98 N C 173.640 -99 T N 111.000 -99 T H 7.560 -99 T CA 63.040 -99 T HA 4.560 -99 T CB 70.420 -99 T HB 3.710 -99 T HG2 1.050 -99 T CG2 20.930 -99 T C 173.960 -100 D N 120.190 -100 D H 8.120 -100 D CA 53.500 -100 D HA 5.080 -100 D CB 41.410 -100 D HB2 3.300 -100 D HB3 3.300 -100 D C 175.130 -101 R N 117.180 -101 R H 7.440 -101 R CA 56.850 -101 R HA 4.680 -101 R CB 31.420 -101 R HB2 1.400 -101 R HB3 2.040 -101 R HG2 1.660 -101 R HG3 1.660 -101 R HD2 3.090 -101 R HD3 2.970 -101 R NE 117.440 -101 R HE 6.750 -101 R C 173.260 -102 W N 132.400 -102 W H 8.940 -102 W CA 59.170 -102 W HA 4.560 -102 W CB 32.910 -102 W HB2 2.780 -102 W HB3 3.270 -102 W NE1 131.580 -102 W HD1 6.670 -102 W HE3 7.080 -102 W HE1 10.210 -102 W HZ3 6.170 -102 W HZ2 7.190 -102 W HH2 6.660 -102 W C 172.920 -103 L N 123.930 -103 L H 9.330 -103 L CA 53.580 -103 L HA 5.580 -103 L CB 45.770 -103 L HB2 1.510 -103 L HB3 1.650 -103 L CG 27.130 -103 L HG 1.140 -103 L HD1 0.620 -103 L HD2 0.690 -103 L CD1 24.720 -103 L CD2 25.400 -103 L C 173.560 -104 A N 127.680 -104 A H 9.650 -104 A CA 50.960 -104 A HA 5.500 -104 A HB 1.500 -104 A C 175.380 -105 T N 116.680 -105 T H 8.580 -105 T CA 62.120 -105 T HA 5.570 -105 T CB 70.690 -105 T HB 3.570 -105 T HG2 0.740 -105 T CG2 22.310 -105 T C 173.710 -106 I N 125.940 -106 I H 9.390 -106 I CA 59.420 -106 I HA 4.540 -106 I CB 41.080 -106 I HB 1.420 -106 I HG2 0.390 -106 I CG2 17.830 -106 I CG1 22.300 -106 I HG12 1.230 -106 I HG13 1.400 -106 I HD1 0.130 -106 I CD1 13.350 -106 I C 173.240 -107 L N 126.780 -107 L H 8.990 -107 L CA 53.520 -107 L HA 5.060 -107 L CB 43.950 -107 L HB2 2.000 -107 L HB3 1.980 -107 L CG 26.780 -107 L HG 1.400 -107 L HD1 -0.090 -107 L HD2 0.460 -107 L CD1 21.610 -107 L CD2 24.720 -107 L C 175.460 -108 V N 130.180 -108 V H 9.600 -108 V CA 62.150 -108 V HA 4.100 -108 V CB 34.710 -108 V HB 1.980 -108 V HG1 1.190 -108 V HG2 0.930 -108 V CG1 22.650 -108 V CG2 21.430 -108 V C 173.010 -109 E N 131.420 -109 E H 10.970 -109 E CA 55.410 -109 E HA 4.100 -109 E CB 25.360 -109 E HB2 1.200 -109 E HB3 1.200 -110 P CA 62.700 -110 P CB 31.390 -110 P HD2 3.120 -110 P HD3 3.120 -110 P C 176.760 -111 N N 117.680 -111 N H 8.290 -111 N CA 53.670 -111 N HA 4.050 -111 N CB 37.370 -111 N HB2 2.210 -111 N HB3 3.310 -111 N ND2 111.990 -111 N HD21 7.600 -111 N HD22 6.730 -111 N C 173.660 -112 V N 121.550 -112 V H 8.470 -112 V CA 61.430 -112 V HA 4.250 -112 V CB 34.870 -112 V HB 1.540 -112 V HG1 0.750 -112 V HG2 0.690 -112 V CG1 20.930 -112 V CG2 21.960 -112 V C 177.350 -113 T N 124.890 -113 T H 8.500 -113 T CA 62.820 -113 T HA 4.130 -113 T CB 69.100 -113 T HB 4.150 -113 T HG2 1.270 -113 T CG2 21.620 -113 T C 173.570 -114 S H 7.930 -114 S N 113.160 -114 S CA 59.210 -114 S HA 4.760 -114 S CB 63.520 -114 S HB2 3.700 -114 S HB3 3.770 -114 S C 174.920 -115 E N 125.360 -115 E H 9.050 -115 E CA 55.180 -115 E HA 4.660 -115 E CB 32.370 -115 E HB2 1.930 -115 E HB3 2.110 -115 E HG3 2.270 -115 E C 174.300 -116 T H 8.910 -116 T N 120.520 -116 T CA 62.590 -116 T HA 4.730 -116 T HB 3.940 -116 T CG2 22.310 -116 T HG2 1.100 -116 T CB 68.900 -116 T C 174.140 -117 R N 128.790 -117 R H 8.800 -117 R CA 55.310 -117 R HA 4.570 -117 R CB 33.920 -117 R HB2 1.300 -117 R HB3 1.740 -117 R HG2 1.620 -117 R HG3 1.620 -117 R HD2 3.150 -117 R HD3 3.000 -117 R C 173.500 -118 S N 114.510 -118 S H 7.970 -118 S CA 56.710 -118 S HA 5.260 -118 S CB 64.650 -118 S HB2 3.600 -118 S HB3 3.540 -118 S C 173.760 -119 Y N 123.200 -119 Y H 8.990 -119 Y CA 56.480 -119 Y HA 4.660 -119 Y CB 42.620 -119 Y HB2 2.680 -119 Y HB3 2.200 -119 Y HE1 6.520 -119 Y HE2 6.520 -119 Y HD1 6.840 -119 Y HD2 6.840 -119 Y C 174.700 -120 T N 120.550 -120 T H 8.880 -120 T CA 62.330 -120 T HA 4.560 -120 T CB 67.890 -120 T HB 3.980 -120 T HG2 0.990 -120 T CG2 21.270 -120 T C 173.570 -121 L N 128.930 -121 L H 8.740 -121 L CA 52.940 -121 L HA 4.810 -121 L CB 43.720 -121 L HB2 1.900 -121 L HB3 1.900 -121 L CG 26.090 -121 L HG 1.300 -121 L HD1 0.270 -121 L HD2 0.570 -121 L CD1 25.750 -121 L CD2 24.720 -121 L C 176.800 -122 F N 128.790 -122 F H 10.590 -122 F CA 59.050 -122 F HA 4.270 -122 F CB 36.340 -122 F HB2 3.270 -122 F HB3 3.470 -122 F HZ 7.330 -122 F HD1 7.440 -122 F HD2 7.440 -122 F HE1 7.790 -122 F HE2 7.790 -122 F C 177.790 -123 G N 103.570 -123 G H 8.740 -123 G CA 45.810 -123 G HA2 4.310 -123 G HA3 3.610 -123 G C 174.160 -124 T H 8.060 -124 T N 118.040 -124 T CA 61.060 -124 T HA 4.670 -124 T CB 71.650 -124 T HB 4.140 -124 T CG2 21.620 -124 T HG2 1.310 -124 T C 172.640 -125 Q N 126.190 -125 Q H 8.740 -125 Q CA 56.950 -125 Q HA 4.540 -125 Q CB 28.880 -125 Q HB2 1.990 -125 Q HB3 2.050 -125 Q CG 34.710 -125 Q HG2 2.270 -125 Q HG3 2.310 -125 Q C 175.350 -126 E N 126.290 -126 E H 9.340 -126 E CA 54.140 -126 E HA 4.960 -126 E CB 32.170 -126 E HB2 1.670 -126 E HB3 2.090 -126 E HG2 2.430 -126 E HG3 2.610 -126 E C 175.520 -127 Q N 120.770 -127 Q H 8.790 -127 Q CA 54.630 -127 Q HA 5.190 -127 Q CB 29.670 -127 Q HB2 1.750 -127 Q HB3 2.030 -127 Q CG 34.010 -127 Q HG2 2.260 -127 Q HG3 2.340 -127 Q NE2 111.450 -127 Q HE21 6.750 -127 Q HE22 7.400 -127 Q C 175.850 -128 I N 124.890 -128 I H 9.120 -128 I CA 59.520 -128 I HA 4.470 -128 I CB 40.570 -128 I HB 1.920 -128 I HG2 0.780 -128 I CG2 16.800 -128 I CG1 26.780 -128 I HG12 1.350 -128 I HG13 1.290 -128 I HD1 0.560 -128 I CD1 11.290 -128 I C 174.830 -129 T N 125.710 -129 T H 8.950 -129 T CA 63.160 -129 T HA 4.900 -129 T CB 68.720 -129 T HB 4.000 -129 T HG2 1.080 -129 T CG2 21.270 -129 T C 173.930 -130 I N 123.450 -130 I H 9.130 -130 I CA 57.780 -130 I HA 4.930 -130 I CB 43.470 -130 I HB 1.850 -130 I HG2 0.930 -130 I CG2 17.480 -130 I CG1 27.130 -130 I HG12 1.660 -130 I HG13 1.510 -130 I HD1 0.860 -130 I CD1 14.040 -130 I C 173.770 -131 A N 117.410 -131 A H 7.390 -131 A CA 51.680 -131 A HA 4.160 -131 A HB 1.390 -131 A C 176.430 -132 N N 115.330 -132 N H 9.530 -132 N CA 53.100 -132 N HA 4.810 -132 N CB 38.970 -132 N HB2 2.460 -132 N HB3 3.120 -132 N HD21 6.990 -132 N HD22 7.840 -132 N C 173.400 -133 A N 127.030 -133 A H 8.820 -133 A CA 52.610 -133 A HA 4.280 -133 A HB 1.460 -133 A CB 18.730 -133 A C 178.680 -134 S N 111.520 -134 S H 7.480 -134 S CA 58.400 -134 S HA 4.250 -134 S CB 63.850 -134 S HB2 4.190 -134 S HB3 3.970 -134 S C 175.960 -135 Q N 122.680 -135 Q H 8.940 -135 Q CA 56.720 -135 Q HA 4.230 -135 Q CB 29.470 -135 Q HB2 2.040 -135 Q HB3 2.290 -135 Q CG 34.360 -135 Q HG2 2.440 -135 Q HG3 2.500 -135 Q C 177.220 -136 T N 105.030 -136 T H 7.910 -136 T CA 61.420 -136 T HA 4.540 -136 T CB 70.920 -136 T HB 4.260 -136 T HG2 1.170 -136 T CG2 21.620 -136 T C 174.530 -137 Q N 120.620 -137 Q H 8.650 -137 Q CA 55.900 -137 Q HA 4.790 -137 Q HB2 2.150 -137 Q HB3 2.400 -137 Q HG3 2.250 -137 Q NE2 112.270 -137 Q HE21 7.260 -137 Q HE22 6.610 -138 W H 8.750 -138 W CA 58.010 -138 W HA 3.960 -138 W CB 29.450 -138 W HB2 3.270 -138 W HB3 2.920 -138 W NE1 132.860 -138 W HD1 7.580 -138 W HE3 7.120 -138 W HE1 10.520 -138 W HZ3 6.820 -138 W HZ2 7.590 -138 W HH2 7.330 -138 W C 174.760 -139 K N 123.800 -139 K H 9.420 -139 K CA 55.650 -139 K HA 5.280 -139 K CB 37.830 -139 K HB2 1.670 -139 K HB3 1.670 -139 K HG2 1.190 -139 K HG3 1.190 -139 K C 174.600 -140 F N 124.850 -140 F H 9.770 -140 F CA 56.660 -140 F HA 5.530 -140 F CB 40.730 -140 F HB2 2.380 -140 F HB3 3.330 -140 F HD1 7.020 -140 F HD2 7.020 -140 F HE1 7.130 -140 F HE2 7.130 -140 F C 176.490 -141 I N 126.480 -141 I H 9.720 -141 I CA 60.860 -141 I HA 4.430 -141 I CB 42.120 -141 I HB 1.630 -141 I HG2 1.020 -141 I CG2 17.140 -141 I CG1 26.440 -141 I HG12 0.910 -141 I HG13 0.910 -141 I HD1 0.930 -141 I CD1 14.730 -141 I C 174.760 -142 D N 127.300 -142 D H 7.950 -142 D CA 53.090 -142 D HA 5.700 -142 D CB 41.240 -142 D HB2 2.580 -142 D HB3 2.810 -142 D C 175.430 -143 V H 9.930 -143 V CA 59.070 -143 V HA 5.620 -143 V CB 32.760 -143 V HB 2.070 -143 V HG1 0.760 -143 V HG2 0.730 -143 V CG1 22.270 -143 V CG2 19.550 -143 V C 175.260 -144 V H 9.030 -144 V N 122.160 -144 V CA 59.770 -144 V HA 5.870 -144 V HB 2.130 -144 V CB 37.180 -144 V HG1 0.910 -144 V HG2 0.840 -144 V CG2 31.290 -144 V CG1 21.270 -144 V C 176.500 -145 K N 124.890 -145 K H 9.090 -145 K CA 54.740 -145 K HA 5.190 -145 K CB 36.000 -145 K HB2 1.370 -145 K HB3 0.730 -145 K HG2 0.270 -145 K HG3 0.910 -145 K C 176.190 -146 T N 109.360 -146 T H 9.060 -146 T CA 60.940 -146 T HA 4.930 -146 T CB 69.850 -146 T HB 4.760 -146 T HG2 1.290 -146 T CG2 21.270 -146 T C 173.810 -147 T N 110.290 -147 T H 7.140 -147 T CA 59.650 -147 T HA 4.530 -147 T CB 71.920 -147 T HB 4.230 -147 T HG2 1.220 -147 T CG2 21.270 -147 T C 174.590 -148 Q N 122.130 -148 Q H 8.580 -148 Q CA 59.180 -148 Q CB 28.120 -148 Q HB2 1.780 -148 Q HB3 2.250 -148 Q CG 35.390 -148 Q HG2 1.960 -148 Q HG3 2.170 -148 Q C 176.430 -149 N N 113.500 -149 N H 7.990 -149 N CA 51.560 -149 N HA 4.950 -149 N HB2 2.700 -149 N HB3 2.840 -149 N ND2 112.540 -149 N HD21 7.550 -149 N HD22 6.880 -149 N C 175.430 -150 G N 108.250 -150 G H 7.060 -150 G CA 44.820 -150 G HA2 3.960 -150 G HA3 3.580 -150 G C 172.050 -151 S N 112.600 -151 S H 8.170 -151 S CA 57.320 -151 S HA 4.600 -151 S CB 64.960 -151 S HB2 3.870 -151 S HB3 3.950 -151 S C 175.150 -152 Y N 121.300 -152 Y H 9.010 -152 Y CA 59.300 -152 Y HA 4.810 -152 Y CB 39.860 -152 Y HB2 2.850 -152 Y HB3 2.850 -152 Y HE1 6.720 -152 Y HE2 6.720 -152 Y HD1 7.070 -152 Y HD2 7.070 -152 Y C 177.800 -153 S H 9.140 -153 S CA 57.780 -153 S HA 4.910 -153 S HB2 3.840 -153 S HB3 3.870 -153 S C 172.590 -154 Q N 120.460 -154 Q H 8.510 -154 Q CA 55.450 -154 Q HA 5.400 -154 Q CB 29.620 -154 Q HB2 2.000 -154 Q HB3 1.830 -154 Q HG2 2.580 -154 Q HG3 2.110 -154 Q NE2 109.820 -154 Q HE21 6.940 -154 Q HE22 6.990 -154 Q C 175.660 -155 Y N 122.200 -155 Y H 9.740 -155 Y CA 57.300 -155 Y HA 4.930 -155 Y CB 43.580 -155 Y HB2 3.330 -155 Y HB3 3.210 -155 Y HE1 6.870 -155 Y HE2 6.870 -155 Y HD1 7.240 -155 Y HD2 7.240 -155 Y C 176.400 -156 G N 110.150 -156 G H 9.150 -156 G CA 42.800 -156 G HA2 5.010 -156 G HA3 4.820 -157 P CA 64.220 -157 P HA 5.430 -157 P CB 36.620 -157 P HD3 3.930 -157 P C 176.200 -158 L N 117.520 -158 L H 8.580 -158 L CA 55.200 -158 L HA 5.570 -158 L CB 44.150 -158 L HB2 2.300 -158 L CG 27.130 -158 L HG 1.080 -158 L HD1 0.930 -158 L HD2 0.900 -158 L CD1 24.720 -158 L C 176.420 -159 Q N 128.660 -159 Q H 9.720 -159 Q CA 54.960 -159 Q HA 5.430 -159 Q CB 29.430 -159 Q HB2 2.180 -159 Q HB3 2.250 -159 Q CG 34.010 -159 Q HG2 2.390 -159 Q HG3 2.610 -159 Q C 175.010 -160 S N 118.050 -160 S H 9.410 -160 S CA 56.820 -160 S HA 5.510 -160 S HB2 3.620 -160 S HB3 3.990 -160 S C 174.780 -161 T N 125.670 -161 T H 8.390 -161 T CA 66.320 -161 T HA 5.010 -161 T CB 67.420 -161 T HB 4.550 -161 T HG2 1.400 -161 T CG2 22.310 -161 T C 175.300 -162 P CA 64.480 -162 P CB 31.740 -162 P HG3 2.120 -162 P C 175.320 -163 K H 8.250 -163 K CA 57.420 -163 K HA 3.340 -163 K CB 29.250 -163 K HB2 1.760 -163 K HB3 0.800 -163 K CG 24.030 -163 K HG2 0.360 -163 K HG3 1.610 -163 K CD 29.190 -163 K HD3 1.070 -163 K CE 39.870 -163 K HE2 2.460 -163 K C 173.910 -164 L N 115.600 -164 L H 7.120 -164 L CA 53.320 -164 L HA 5.460 -164 L CB 45.290 -164 L HB2 1.260 -164 L HB3 1.540 -164 L HD1 0.810 -164 L HD2 0.960 -164 L CD1 26.440 -164 L C 175.020 -165 Y N 121.360 -165 Y H 8.330 -165 Y CA 56.250 -165 Y HA 4.210 -165 Y CB 43.550 -165 Y HB2 1.550 -165 Y HB3 2.080 -165 Y HE1 7.020 -165 Y HE2 7.020 -165 Y HD1 6.580 -165 Y HD2 6.580 -165 Y C 172.360 -166 A N 122.970 -166 A H 6.580 -166 A CA 51.800 -166 A HA 6.180 -166 A HB 1.360 -166 A CB 24.190 -166 A C 174.860 -167 V N 115.540 -167 V H 8.580 -167 V CA 59.150 -167 V HA 5.880 -167 V CB 36.320 -167 V HB 2.080 -167 V HG1 1.130 -167 V HG2 1.100 -167 V CG1 21.270 -167 V CG2 20.930 -167 V C 174.040 -168 M N 124.900 -168 M H 8.670 -168 M CA 54.980 -168 M HA 4.700 -168 M CG 34.370 -168 M HG2 1.820 -168 M C 174.810 -169 K N 127.020 -169 K H 9.230 -169 K CA 54.950 -169 K HA 5.040 -169 K CB 32.880 -169 K HB2 1.820 -169 K HB3 1.820 -169 K HG3 1.050 -169 K HE2 3.370 -169 K C 174.780 -170 H N 124.630 -170 H H 9.210 -170 H CA 56.540 -170 H HA 5.080 -170 H CB 31.150 -170 H HB2 2.650 -170 H HB3 3.220 -170 H ND1 129.810 -170 H HD1 10.110 -170 H NE2 114.710 -170 H HD2 7.650 -170 H HE1 6.440 -170 H HE2 8.410 -170 H C 173.520 -171 N H 9.290 -171 N CA 52.840 -171 N HA 3.830 -171 N CB 37.250 -171 N HB2 2.420 -171 N HB3 1.060 -171 N ND2 110.090 -171 N HD21 6.620 -171 N HD22 7.280 -171 N C 173.830 -172 G H 8.170 -172 G CA 46.660 -172 G HA2 3.870 -172 G HA3 3.360 -172 G C 173.480 -173 K N 118.790 -173 K H 7.420 -173 K CA 54.370 -173 K HA 5.070 -173 K CB 37.480 -173 K HB2 1.320 -173 K HB3 1.750 -173 K C 174.940 -174 I N 118.320 -174 I H 8.200 -174 I CA 59.770 -174 I HA 5.160 -174 I CB 39.370 -174 I HB 1.770 -174 I HG2 0.700 -174 I CG2 17.480 -174 I CG1 26.090 -174 I HG12 0.840 -174 I HG13 0.880 -174 I C 175.960 -175 Y N 128.250 -175 Y H 10.080 -175 Y CA 57.080 -175 Y HA 5.430 -175 Y CB 42.850 -175 Y HB2 2.570 -175 Y HB3 2.970 -175 Y HE1 6.820 -175 Y HE2 6.820 -175 Y HD1 6.950 -175 Y HD2 6.950 -175 Y C 175.790 -176 T N 108.800 -176 T H 8.940 -176 T CA 59.770 -176 T HA 5.460 -176 T CB 72.930 -176 T HB 4.690 -176 T HG2 1.550 -176 T CG2 22.300 -176 T C 173.440 -177 Y N 116.960 -177 Y H 7.470 -177 Y CA 59.370 -177 Y HA 5.010 -177 Y CB 41.590 -177 Y HB2 2.450 -177 Y HB3 2.450 -177 Y HH 6.140 -177 Y HE1 5.410 -177 Y HE2 5.410 -177 Y HD1 6.630 -177 Y HD2 6.630 -177 Y C 175.480 -178 N N 117.760 -178 N H 9.090 -178 N CA 53.090 -178 N HA 4.920 -178 N CB 43.810 -178 N HB2 2.580 -178 N HB3 2.350 -178 N ND2 114.170 -178 N HD21 7.500 -178 N HD22 7.090 -178 N C 172.620 -179 G N 107.440 -179 G H 8.050 -179 G CA 45.070 -179 G HA2 3.870 -179 G HA3 3.830 -179 G C 173.110 -180 E N 124.870 -180 E H 8.980 -180 E CA 54.010 -180 E HA 5.690 -180 E CB 32.160 -180 E HB2 2.140 -180 E HB3 2.140 -180 E CG 36.080 -180 E HG2 2.400 -180 E HG3 2.400 -180 E C 177.050 -181 T N 119.140 -181 T H 9.040 -181 T CA 61.530 -181 T HA 4.670 -181 T CB 67.480 -181 T HB 5.100 -181 T HG2 1.770 -181 T CG2 23.000 -181 T C 172.510 -182 P CA 63.390 -182 P HA 4.950 -182 P CB 30.800 -182 P HB3 1.710 -182 P HG2 2.090 -182 P HG3 1.670 -182 P HD2 3.720 -182 P HD3 3.420 -182 P C 173.230 -183 N N 121.580 -183 N H 9.130 -183 N CA 52.570 -183 N HA 5.470 -183 N CB 40.380 -183 N HB2 2.980 -183 N HB3 2.650 -183 N ND2 114.710 -183 N HD21 7.820 -183 N HD22 7.020 -183 N C 176.490 -184 V N 116.590 -184 V H 8.750 -184 V CA 63.700 -184 V HA 4.490 -184 V CB 33.180 -184 V HB 2.920 -184 V HG1 1.080 -184 V HG2 0.960 -184 V CG1 23.990 -184 V CG2 23.680 -184 V C 176.390 -185 T N 111.540 -185 T H 8.630 -185 T CA 59.870 -185 T HA 4.760 -185 T CB 71.570 -185 T HB 4.590 -185 T HG2 1.330 -185 T CG2 21.270 -185 T C 173.250 -186 T N 107.430 -186 T H 8.070 -186 T CA 59.900 -186 T HA 5.090 -186 T CB 73.180 -186 T HB 4.350 -186 T HG2 0.530 -186 T CG2 21.270 -186 T C 174.100 -187 K N 119.090 -187 K H 9.170 -187 K CA 54.260 -187 K HA 4.670 -187 K CB 35.610 -187 K HB2 1.450 -187 K HB3 1.600 -187 K HG2 0.680 -187 K HG3 1.100 -187 K C 172.890 -188 Y N 112.610 -188 Y H 7.530 -188 Y HA 5.490 -188 Y CB 40.700 -188 Y HB2 2.580 -188 Y HB3 1.930 -188 Y HE1 6.720 -188 Y HE2 6.720 -188 Y HD1 6.550 -188 Y HD2 6.550 -188 Y C 174.520 -188 Y CA 55.090 -189 Y N 116.300 -189 Y H 8.920 -189 Y CA 55.430 -189 Y HA 4.710 -189 Y CB 40.050 -189 Y HB2 2.550 -189 Y HB3 2.670 -189 Y HE1 6.240 -189 Y HE2 6.240 -189 Y HD1 6.850 -189 Y HD2 6.850 -189 Y C 178.190 -190 S CA 60.920 -190 S HA 4.370 -190 S CB 62.740 -190 S HB2 3.960 -190 S HB3 3.960 -190 S C 174.330 -191 T N 124.720 -191 T CA 61.640 -191 T HA 4.970 -191 T CB 72.880 -191 T HG2 1.040 -191 T HB 3.650 -191 T CG2 19.900 -191 T C 172.440 -191 T H 8.830 -192 T N 125.940 -192 T H 8.770 -192 T CA 63.340 -192 T HA 4.570 -192 T CB 67.690 -192 T HB 4.580 -192 T HG2 1.230 -192 T C 174.940 -193 N N 122.680 -193 N H 9.430 -193 N CA 54.300 -193 N HA 4.010 -193 N CB 36.640 -193 N HB2 3.370 -193 N HB3 3.370 -193 N C 177.670 -194 Y N 117.050 -194 Y H 8.130 -194 Y CA 60.420 -194 Y HA 3.780 -194 Y CB 37.550 -194 Y HB2 3.450 -194 Y HB3 2.500 -194 Y HE1 6.810 -194 Y HE2 6.810 -194 Y HD1 7.230 -194 Y HD2 7.230 -194 Y C 174.320 -195 D N 117.230 -195 D H 8.120 -195 D CA 54.970 -195 D HA 3.210 -195 D CB 38.610 -195 D HB2 1.730 -195 D HB3 2.300 -195 D C 177.510 -196 S N 115.330 -196 S H 7.750 -196 S CA 57.950 -196 S HA 4.470 -196 S CB 64.210 -196 S HB2 3.750 -196 S HB3 3.990 -196 S C 174.300 -197 V N 119.920 -197 V H 6.720 -197 V CA 63.870 -197 V HA 3.620 -197 V CB 31.900 -197 V HB 1.810 -197 V HG1 0.710 -197 V HG2 0.890 -197 V CG1 20.580 -197 V CG2 23.680 -197 V C 175.440 -198 N N 128.140 -198 N H 8.510 -198 N CA 52.400 -198 N HA 5.000 -198 N CB 40.130 -198 N HB2 2.430 -198 N HB3 2.820 -198 N ND2 111.090 -198 N HD21 7.220 -198 N HD22 6.770 -198 N C 174.670 -199 M N 118.810 -199 M H 8.940 -199 M CA 53.920 -199 M HA 5.600 -199 M CB 36.210 -199 M HB2 1.500 -199 M HB3 1.660 -199 M CG 32.060 -199 M HG2 0.700 -199 M HG3 2.360 -199 M C 174.660 -200 T H 9.340 -200 T N 118.420 -200 T CA 61.530 -200 T HA 4.930 -200 T HB 3.770 -200 T CG2 21.960 -200 T HG2 0.360 -200 T CB 70.150 -200 T C 172.810 -201 A N 127.030 -201 A H 8.350 -201 A CA 50.630 -201 A HA 4.690 -201 A HB 1.520 -201 A CB 21.950 -201 A C 176.900 -202 F N 119.460 -202 F H 8.380 -202 F CA 58.190 -202 F HA 4.730 -202 F CB 38.190 -202 F HB2 2.920 -202 F HB3 3.570 -202 F HD1 7.020 -202 F HD2 7.020 -202 F HE1 7.130 -202 F HE2 7.130 -202 F C 173.720 -203 C N 115.620 -203 C H 7.990 -203 C CA 54.380 -203 C HA 5.030 -203 C CB 32.350 -203 C HB2 3.370 -203 C HB3 3.370 -203 C C 170.480 -204 D N 118.350 -204 D H 8.210 -204 D CA 54.610 -204 D HA 5.190 -204 D HB2 2.340 -204 D HB3 2.620 -204 D C 176.150 -205 F N 112.870 -205 F H 8.320 -205 F CA 55.320 -205 F HA 6.110 -205 F CB 43.310 -205 F HB2 3.070 -205 F HB3 3.110 -205 F HZ 7.070 -205 F HD1 7.130 -205 F HD2 7.130 -205 F HE1 6.210 -205 F HE2 6.210 -205 F C 172.520 -206 Y H 9.850 -206 Y HA 5.560 -206 Y HB2 2.860 -206 Y HB3 3.050 -206 Y HE1 6.440 -206 Y HE2 6.440 -206 Y HD1 6.860 -206 Y HD2 6.860 -207 I H 9.310 -207 I HA 5.800 -207 I HB 2.250 -207 I HG2 1.080 -207 I CG2 18.520 -207 I CG1 27.810 -207 I HG12 1.510 -207 I HG13 1.730 -207 I HD1 0.870 -207 I CD1 17.830 -208 I H 9.580 -208 I HA 5.300 -208 I HB 1.930 -208 I HG2 1.130 -208 I CG2 16.450 -208 I CG1 27.810 -208 I HG12 1.430 -208 I HG13 1.800 -208 I HD1 0.920 -208 I CD1 15.070 -209 P HA 4.060 -209 P HB2 2.750 -209 P HB3 1.980 -210 R H 8.040 -210 R HA 3.820 -210 R HB2 1.450 -210 R HB3 1.490 -210 R HG2 1.330 -210 R HG3 1.330 -211 E H 9.440 -211 E HA 4.080 -211 E HB2 2.060 -211 E HB3 2.060 -211 E CG 37.120 -211 E HG2 2.320 -211 E HG3 2.460 -212 E H 7.950 -212 E HA 4.860 -212 E HB2 2.480 -212 E HB3 1.780 -212 E CG 35.050 -212 E HG2 2.160 -212 E HG3 2.300 -213 E H 7.810 -213 E HA 3.620 -213 E HB2 2.810 -213 E HB3 2.000 -213 E CG 26.780 -213 E HG2 2.300 -213 E HG3 2.460 -214 S H 9.010 -214 S HA 3.850 -214 S HB2 3.450 -214 S HB3 3.450 -215 T H 7.570 -215 T HA 3.680 -215 T HB 4.200 -215 T HG2 0.830 -215 T CG2 21.960 -216 C H 7.190 -216 C HA 3.440 -216 C HB2 2.100 -216 C HB3 2.890 -217 T H 8.840 -217 T HA 3.180 -217 T HB 4.100 -217 T HG2 1.140 -217 T CG2 22.650 -218 E H 7.290 -218 E HA 4.070 -218 E HB2 1.990 -218 E HB3 2.130 -218 E CG 34.360 -218 E HG2 2.260 -218 E HG3 2.490 -219 Y H 7.700 -219 Y HA 4.760 -219 Y HB2 2.630 -219 Y HB3 2.960 -219 Y HE1 6.580 -219 Y HE2 6.580 -219 Y HD1 6.740 -219 Y HD2 6.740 -220 I H 8.470 -220 I HA 3.290 -220 I HB 1.590 -220 I HG2 0.430 -220 I CG2 17.830 -220 I CG1 25.060 -220 I HG12 -0.370 -220 I HG13 1.010 -220 I HD1 -0.180 -220 I CD1 9.220 -221 N H 8.120 -221 N HA 4.560 -221 N HB2 2.840 -221 N HB3 2.310 -221 N ND2 113.080 -221 N HD21 6.930 -221 N HD22 7.350 -222 N H 8.390 -222 N HA 5.010 -222 N HB2 2.920 -222 N HB3 2.920 -222 N ND2 116.080 -222 N HD21 7.020 -222 N HD22 7.840 -223 G H 9.340 -223 G HA2 4.620 -223 G HA3 3.680 -224 L H 7.930 -224 L HA 3.720 -224 L HB2 1.080 -224 L HB3 1.340 -224 L CG 26.780 -224 L HG 1.390 -224 L HD1 0.550 -224 L HD2 0.030 -224 L CD1 25.060 -224 L CD2 22.650 - -S2 -72 0.851424775857 T -136 0.712127603061 T -155 0.836911539102 Y - -pH -7.00 diff --git a/train_model/shifts/R144_bmr7264.tab b/train_model/shifts/R144_bmr7264.tab deleted file mode 100644 index 6fd9e80..0000000 --- a/train_model/shifts/R144_bmr7264.tab +++ /dev/null @@ -1,1506 +0,0 @@ -DATA SEQUENCE TTLKEAADGAGRDFGFALDPNRLSEAQYKAIADSEFNLVVAEAMKWDATEPSQNSFSFGAGDRVASYAADTGKELYGHTLVWHPDWAKNLNGSAFESAMVNHVTKVADHFEGKVASWDVVNEAFAGGGRRQDSAFQQKLGNGYIETAFRAARAADPTAKLCINDYNVEGINAKSNSLYDLVKDFKARGVPLDCVGFQSHLIVGQVPGDFRQNLQRFADLGVDVRITELIRMRTATKLATQAADKVVQACMQVTRCQGVTVWGITDKYSWVPDVFPGEGAALVWDASYAKKPAYAAVMEAFGAS - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -2 T C 174.270 -2 T CA 62.930 -2 T CB 70.130 -3 T H 7.290 -3 T C 175.450 -3 T CA 59.060 -3 T CB 74.450 -3 T N 109.950 -4 L H 9.680 -4 L C 178.690 -4 L CA 57.340 -4 L CB 39.630 -4 L N 121.730 -5 K H 6.490 -5 K C 177.050 -5 K CA 59.570 -5 K CB 32.410 -5 K N 118.430 -6 E H 7.600 -6 E C 180.290 -6 E CA 58.740 -6 E CB 30.290 -6 E CD 184.030 -6 E N 118.050 -7 A H 7.580 -7 A C 179.160 -7 A CA 54.310 -7 A CB 18.620 -7 A N 122.410 -8 A H 8.250 -8 A C 179.870 -8 A CA 55.450 -8 A CB 18.050 -8 A N 123.330 -9 D H 8.910 -9 D C 181.480 -9 D CA 57.200 -9 D CG 178.980 -9 D N 118.780 -10 G H 7.960 -10 G C 174.670 -10 G CA 46.710 -10 G N 107.760 -11 A H 7.400 -11 A C 177.750 -11 A CA 51.790 -11 A N 122.070 -12 G H 7.920 -12 G C 174.890 -12 G CA 46.550 -12 G N 109.290 -13 R H 7.930 -13 R C 174.990 -13 R CA 52.710 -13 R CB 34.860 -13 R N 116.620 -14 D H 8.820 -14 D C 176.070 -14 D CA 53.620 -14 D CB 42.810 -14 D CG 177.650 -14 D N 119.380 -15 F H 10.050 -15 F C 175.110 -15 F CA 56.930 -15 F N 124.320 -16 G H 9.210 -16 G C 171.560 -16 G CA 45.270 -16 G N 114.040 -17 F H 7.190 -17 F C 172.370 -17 F CA 53.900 -17 F CB 42.240 -17 F N 112.880 -18 A H 5.770 -18 A C 174.730 -18 A CA 49.300 -18 A CB 15.900 -18 A N 118.960 -19 L H 8.590 -19 L C 176.340 -19 L CA 54.130 -19 L CB 43.990 -19 L N 124.300 -20 D H 7.070 -20 D C 175.620 -20 D CA 50.250 -20 D CB 42.050 -21 P C 177.540 -21 P CA 64.090 -21 P CB 31.390 -22 N H 8.090 -22 N C 177.100 -22 N CA 55.410 -22 N CB 37.750 -22 N CG 176.790 -22 N N 117.370 -23 R H 7.540 -23 R C 176.340 -23 R CA 54.340 -23 R CB 25.840 -23 R N 114.240 -24 L H 6.850 -24 L C 176.260 -24 L CA 56.770 -24 L CB 40.830 -24 L N 115.540 -25 S H 6.980 -25 S C 173.940 -25 S CA 58.900 -25 S CB 63.280 -25 S N 109.860 -26 E H 7.750 -26 E C 176.080 -26 E CA 55.550 -26 E CB 28.800 -26 E CD 184.670 -26 E N 125.220 -27 A H 8.740 -27 A C 180.660 -27 A CA 56.100 -27 A CB 18.340 -27 A N 130.510 -28 Q H 8.890 -28 Q C 177.450 -28 Q CA 58.870 -28 Q CB 28.600 -28 Q CD 180.790 -28 Q N 114.640 -29 Y H 6.460 -29 Y C 176.740 -29 Y CA 61.190 -29 Y CB 37.580 -29 Y N 118.510 -30 K H 8.010 -30 K C 176.860 -30 K CA 59.320 -30 K CB 32.380 -30 K N 117.910 -31 A H 7.920 -31 A C 181.420 -31 A CA 55.000 -31 A CB 17.990 -31 A N 117.370 -32 I H 6.830 -32 I C 176.490 -32 I CA 64.750 -32 I CB 38.290 -32 I N 119.660 -33 A H 7.950 -33 A C 179.520 -33 A CA 54.830 -33 A CB 18.800 -33 A N 122.920 -34 D H 8.690 -34 D C 178.930 -34 D CA 57.330 -34 D CB 40.750 -34 D CG 179.140 -34 D N 111.590 -35 S H 7.450 -35 S C 176.560 -35 S CA 60.410 -35 S CB 66.330 -35 S N 110.940 -36 E H 8.250 -36 E C 173.160 -36 E CA 58.310 -36 E CB 29.020 -36 E CD 182.790 -36 E N 116.450 -37 F H 6.410 -37 F C 176.580 -37 F CA 56.460 -37 F CB 44.520 -37 F N 109.070 -38 N H 9.410 -38 N C 174.580 -38 N CA 52.310 -38 N CB 40.310 -38 N CG 177.030 -38 N N 117.880 -39 L H 7.590 -39 L C 173.160 -39 L CA 54.800 -39 L CB 43.370 -39 L N 121.620 -40 V H 8.950 -40 V C 170.550 -40 V CA 59.270 -40 V CB 35.780 -40 V N 123.270 -41 V H 7.740 -41 V C 173.470 -41 V CA 58.110 -41 V CB 36.160 -41 V N 124.650 -42 A H 8.940 -42 A C 176.290 -42 A CA 51.260 -42 A CB 19.870 -42 A N 127.650 -43 E H 7.710 -45 A C 176.330 -45 A CA 55.130 -45 A CB 19.800 -46 M H 9.010 -46 M C 174.860 -46 M CA 55.740 -46 M CB 32.720 -46 M N 112.620 -47 K H 7.040 -47 K C 179.480 -47 K CA 57.290 -47 K CB 35.350 -47 K N 117.610 -48 W H 10.220 -48 W HE1 8.380 -48 W C 178.610 -48 W CA 60.260 -48 W CB 28.480 -48 W N 126.490 -48 W NE1 125.400 -49 D H 8.720 -49 D C 176.980 -49 D CA 57.260 -49 D CB 37.980 -49 D CG 179.410 -49 D N 118.410 -50 A H 7.300 -50 A C 178.710 -50 A CA 53.230 -50 A CB 20.570 -50 A N 121.600 -51 T H 7.830 -51 T C 175.830 -51 T CA 62.090 -51 T CB 72.970 -51 T N 103.740 -52 E H 8.890 -52 E C 172.970 -52 E CA 53.090 -52 E CB 31.490 -53 P C 177.410 -53 P CA 64.870 -53 P CB 32.120 -54 S H 7.300 -54 S C 171.840 -54 S CA 56.540 -54 S CB 65.080 -54 S N 111.670 -55 Q H 7.310 -55 Q C 177.170 -55 Q CA 58.040 -55 Q CB 26.280 -55 Q CD 179.390 -55 Q N 122.850 -56 N H 10.610 -56 N C 173.920 -56 N CA 54.100 -56 N CB 38.770 -56 N CG 178.750 -56 N N 126.450 -57 S H 7.360 -57 S C 172.640 -57 S CA 56.310 -57 S CB 63.450 -57 S N 116.470 -58 F H 8.100 -58 F C 176.910 -58 F CA 57.120 -58 F CB 40.870 -58 F N 121.890 -59 S H 8.560 -59 S C 174.650 -59 S CA 55.330 -59 S CB 64.420 -59 S N 118.640 -60 F H 8.710 -60 F C 175.660 -60 F CA 57.290 -60 F N 121.490 -61 G H 8.610 -61 G C 176.540 -61 G CA 48.470 -61 G N 109.200 -62 A H 8.730 -62 A C 180.350 -62 A CA 55.660 -62 A N 124.420 -63 G H 9.100 -63 G C 175.880 -63 G CA 47.690 -63 G N 108.440 -64 D H 9.920 -64 D C 179.630 -64 D CA 57.660 -64 D CB 39.410 -64 D CG 179.890 -64 D N 123.860 -65 R H 7.890 -65 R C 180.110 -65 R CA 59.480 -65 R CB 29.810 -65 R N 121.290 -66 V H 7.510 -66 V C 176.820 -66 V CA 66.640 -66 V CB 30.490 -66 V N 120.280 -67 A H 8.440 -67 A C 180.520 -67 A CA 55.370 -67 A CB 17.870 -67 A N 121.110 -68 S H 8.960 -68 S C 175.430 -68 S CA 61.950 -68 S CB 63.070 -68 S N 116.330 -69 Y H 7.630 -69 Y C 178.450 -69 Y CA 62.180 -69 Y CB 37.810 -69 Y N 122.480 -70 A H 7.940 -70 A C 178.530 -70 A CA 55.500 -70 A CB 17.560 -70 A N 121.890 -71 A H 7.870 -71 A C 181.340 -71 A CA 54.770 -71 A CB 18.160 -71 A N 118.720 -72 D H 8.630 -72 D C 178.390 -72 D CA 56.900 -72 D CB 40.950 -72 D CG 179.400 -72 D N 118.320 -73 T H 7.290 -73 T C 175.680 -73 T CA 61.170 -73 T N 104.560 -74 G H 7.580 -74 G C 175.210 -74 G CA 47.130 -74 G N 112.990 -75 K H 8.410 -75 K C 176.060 -75 K CA 55.300 -75 K CB 36.300 -75 K N 119.770 -76 E H 7.730 -76 E C 174.380 -76 E CA 56.330 -76 E CB 31.070 -76 E CD 183.610 -76 E N 120.940 -77 L H 8.730 -77 L C 174.080 -77 L CA 53.340 -77 L CB 43.370 -77 L N 124.090 -78 Y H 8.910 -78 Y C 175.160 -78 Y CA 56.460 -78 Y N 131.000 -79 G H 8.630 -79 G C 170.280 -79 G CA 45.330 -79 G N 116.750 -80 H H 8.070 -80 H HD2 7.070 -80 H HE1 7.420 -80 H C 172.950 -80 H CA 51.700 -80 H CB 32.420 -80 H CD2 120.480 -80 H CE1 138.180 -80 H N 128.630 -80 H ND1 202.500 -80 H NE2 182.400 -81 T H 6.450 -81 T C 172.040 -81 T CA 60.730 -81 T CB 71.150 -81 T N 119.220 -82 L H 7.780 -82 L C 173.900 -82 L CA 58.890 -82 L CB 40.980 -82 L N 127.960 -83 V H 7.580 -83 V C 172.900 -83 V CA 63.870 -83 V N 115.330 -84 W H 6.640 -84 W HE1 10.870 -84 W NE1 135.430 -85 H HD2 6.910 -85 H HE1 8.520 -85 H HE2 11.830 -85 H CD2 118.680 -85 H CE1 139.480 -85 H ND1 247.600 -85 H NE2 167.700 -89 P C 176.420 -89 P CA 62.380 -89 P CB 33.110 -90 D H 8.580 -90 D C 178.400 -90 D CA 57.800 -90 D CB 40.080 -90 D CG 179.770 -90 D N 122.080 -91 W H 8.210 -91 W HE1 9.540 -91 W C 178.070 -91 W CA 58.890 -91 W CB 27.540 -91 W N 114.970 -91 W NE1 128.300 -92 A H 5.870 -92 A C 178.150 -92 A CA 54.090 -92 A CB 16.050 -92 A N 123.890 -93 K H 6.710 -93 K C 176.890 -93 K CA 58.990 -93 K CB 31.910 -93 K N 114.440 -94 N H 7.080 -94 N C 175.370 -94 N CA 53.230 -94 N CB 39.330 -94 N CG 177.020 -94 N N 112.880 -95 L H 7.000 -95 L C 175.600 -95 L CA 54.220 -95 L CB 43.820 -95 L N 119.570 -96 N H 8.570 -96 N C 175.830 -96 N CA 52.090 -96 N CG 177.050 -96 N N 117.170 -97 G H 8.860 -97 G C 175.160 -97 G CA 47.140 -98 S C 176.920 -98 S CA 61.320 -98 S CB 62.860 -99 A H 8.290 -99 A C 180.850 -99 A CA 55.040 -99 A CB 18.480 -99 A N 125.000 -100 F H 7.510 -100 F C 176.940 -100 F CA 60.720 -100 F CB 37.830 -100 F N 120.950 -101 E H 8.430 -101 E C 178.490 -101 E CA 60.780 -101 E CB 30.030 -101 E CD 183.090 -101 E N 120.690 -102 S H 8.750 -102 S C 177.290 -102 S CA 61.720 -102 S CB 62.980 -102 S N 113.090 -103 A H 7.880 -103 A C 180.740 -103 A CA 55.060 -103 A CB 18.350 -103 A N 124.020 -104 M H 8.290 -104 M C 177.640 -104 M CA 59.750 -104 M CB 32.280 -104 M N 120.020 -105 V H 8.730 -105 V C 179.310 -105 V CA 67.880 -105 V CB 31.600 -105 V N 119.940 -106 N H 8.950 -106 N C 175.710 -106 N CA 57.280 -106 N CB 39.470 -106 N CG 176.370 -106 N N 120.760 -107 H H 8.340 -107 H HD1 16.740 -107 H HD2 6.280 -107 H HE1 8.270 -107 H HE2 13.520 -107 H C 175.820 -107 H CA 61.250 -107 H CB 28.770 -107 H CD2 118.880 -107 H CE1 136.080 -107 H N 117.760 -107 H ND1 184.800 -107 H NE2 170.700 -108 V H 8.130 -108 V C 176.160 -108 V CA 66.500 -108 V CB 31.780 -108 V N 115.500 -109 T H 8.090 -109 T C 175.430 -109 T CA 66.520 -109 T CB 69.260 -109 T N 111.800 -110 K H 8.220 -110 K C 180.860 -110 K CA 58.490 -110 K N 117.820 -111 V H 7.730 -111 V C 177.230 -111 V CA 67.080 -111 V N 119.150 -112 A H 7.750 -112 A C 180.990 -112 A CA 55.260 -112 A CB 16.620 -112 A N 119.750 -113 D H 8.590 -113 D C 178.360 -113 D CA 57.530 -113 D CB 42.850 -113 D CG 179.460 -113 D N 116.110 -114 H H 7.420 -114 H HD2 3.790 -114 H HE1 8.280 -114 H C 176.400 -114 H CA 59.570 -114 H CB 28.230 -114 H CE1 135.980 -114 H N 115.510 -114 H ND1 181.700 -114 H NE2 177.400 -115 F H 7.140 -115 F C 173.290 -115 F CA 58.550 -115 F CB 40.140 -115 F N 111.590 -116 E H 7.210 -116 E C 177.570 -116 E CA 58.730 -116 E CD 182.670 -116 E N 125.300 -117 G H 9.690 -117 G C 174.340 -117 G CA 45.370 -117 G N 117.740 -118 K H 8.230 -118 K C 176.450 -118 K CA 57.100 -118 K CB 33.350 -118 K N 118.490 -119 V H 7.340 -119 V C 174.780 -119 V CA 61.790 -119 V CB 32.260 -119 V N 117.040 -120 A H 8.290 -120 A C 178.760 -120 A CA 53.470 -120 A CB 20.060 -120 A N 128.000 -121 S H 6.570 -121 S C 171.140 -121 S CA 56.200 -121 S CB 67.230 -121 S N 110.410 -122 W H 8.920 -122 W HE1 12.140 -122 W C 175.930 -122 W CA 55.840 -122 W CB 35.210 -122 W N 120.820 -122 W NE1 134.730 -123 D H 8.770 -123 D C 176.420 -123 D CA 53.790 -123 D CB 40.630 -123 D CG 183.040 -123 D N 119.320 -124 V H 9.490 -124 V C 174.430 -124 V CA 65.680 -124 V CB 30.740 -124 V N 131.660 -125 V H 6.460 -125 V C 172.260 -125 V CA 60.630 -125 V CB 35.530 -125 V N 111.670 -126 N H 8.290 -126 N C 174.040 -126 N CA 50.550 -126 N CB 42.680 -126 N N 126.090 -127 E H 8.800 -127 E C 174.480 -127 E CA 57.160 -127 E CB 26.840 -127 E CD 176.920 -127 E N 120.120 -128 A H 8.900 -128 A C 179.560 -128 A CA 53.150 -128 A CB 20.070 -128 A N 117.250 -129 F H 7.960 -129 F C 173.740 -129 F CA 59.360 -129 F CB 40.630 -129 F N 116.600 -130 A H 8.620 -132 G C 174.820 -132 G CA 44.990 -133 G H 7.930 -133 G C 173.600 -133 G CA 43.840 -133 G N 108.020 -134 G H 8.280 -134 G C 173.750 -134 G CA 44.230 -134 G N 105.880 -135 R H 8.670 -135 R C 177.210 -135 R CA 53.780 -135 R CB 30.650 -135 R N 115.620 -136 R H 8.080 -136 R C 175.670 -136 R CA 57.390 -136 R CB 29.620 -136 R N 122.020 -137 Q H 8.620 -137 Q C 177.200 -137 Q CA 56.380 -137 Q CB 28.870 -137 Q CD 180.600 -137 Q N 123.300 -138 D H 8.180 -138 D C 174.790 -138 D CA 52.560 -138 D CB 38.570 -138 D CG 180.920 -138 D N 117.790 -139 S H 6.490 -139 S C 175.360 -139 S CA 54.420 -139 S CB 63.920 -139 S N 111.020 -140 A H 8.950 -140 A C 178.320 -140 A CA 54.810 -140 A CB 18.040 -140 A N 131.450 -141 F H 6.960 -141 F C 176.210 -141 F CA 61.440 -141 F CB 36.990 -141 F N 112.630 -142 Q H 6.810 -142 Q C 179.170 -142 Q CA 57.550 -142 Q CB 29.610 -142 Q CD 180.380 -142 Q N 118.970 -143 Q H 8.330 -143 Q C 178.620 -143 Q CA 58.670 -143 Q CB 28.650 -143 Q CD 180.360 -143 Q N 115.700 -144 K H 7.800 -144 K C 178.530 -144 K CA 58.700 -144 K CB 34.380 -144 K N 113.980 -145 L H 7.830 -145 L C 178.160 -145 L CA 54.110 -145 L N 114.090 -146 G H 7.580 -146 G C 173.670 -146 G CA 44.800 -146 G N 109.000 -147 N H 8.720 -147 N C 180.630 -147 N CA 54.990 -148 G C 174.890 -148 G CA 46.830 -149 Y H 7.130 -149 Y C 175.460 -149 Y CA 60.310 -149 Y CB 38.930 -149 Y N 116.670 -150 I H 5.870 -150 I C 177.350 -150 I CA 65.770 -150 I CB 36.540 -150 I N 119.390 -151 E H 8.720 -151 E C 177.820 -151 E CA 60.110 -151 E CB 28.210 -151 E CD 182.730 -151 E N 121.970 -152 T H 7.800 -152 T C 176.770 -152 T CA 66.280 -152 T CB 68.060 -152 T N 115.560 -153 A H 8.380 -153 A C 178.790 -153 A CA 56.250 -153 A CB 17.860 -153 A N 123.550 -154 F H 8.340 -154 F C 178.420 -154 F CA 64.280 -154 F CB 38.760 -154 F N 116.240 -155 R H 8.480 -155 R C 179.670 -155 R CA 60.690 -155 R CB 29.000 -155 R N 116.150 -156 A H 8.070 -156 A C 179.810 -156 A CA 54.390 -156 A CB 17.690 -156 A N 121.440 -157 A H 8.180 -157 A C 177.620 -157 A CA 55.360 -157 A CB 18.230 -157 A N 122.440 -158 R H 7.810 -158 R C 177.250 -158 R CA 56.200 -158 R CB 27.720 -158 R N 116.230 -159 A H 7.320 -159 A C 178.440 -159 A CA 53.860 -159 A CB 17.840 -159 A N 118.350 -160 A H 7.110 -160 A C 176.880 -160 A CA 53.030 -160 A CB 21.330 -160 A N 118.410 -161 D H 7.760 -161 D C 173.790 -161 D CA 50.850 -161 D CB 41.400 -162 P C 177.480 -162 P CA 63.950 -162 P CB 32.870 -163 T H 8.240 -163 T C 175.360 -163 T CA 62.530 -163 T CB 70.330 -163 T N 109.670 -164 A H 7.580 -164 A C 178.060 -164 A CA 52.350 -164 A CB 18.540 -164 A N 126.020 -165 K H 8.460 -165 K C 176.530 -165 K CA 55.220 -165 K CB 31.330 -165 K N 121.640 -166 L H 10.410 -166 L C 175.870 -166 L CA 54.410 -166 L CB 40.820 -166 L N 124.350 -167 C H 10.020 -167 C C 175.590 -167 C CA 52.290 -167 C CB 39.710 -167 C N 122.370 -168 I H 8.040 -168 I C 171.580 -168 I CA 58.830 -168 I CB 42.100 -168 I N 121.090 -169 N H 8.070 -169 N C 175.550 -169 N CA 52.020 -169 N CB 43.440 -169 N N 125.710 -170 D H 8.320 -170 D C 171.800 -170 D CA 54.020 -170 D CB 46.540 -170 D CG 180.990 -170 D N 125.940 -171 Y H 10.120 -171 Y C 176.620 -171 Y CA 55.010 -171 Y CB 40.540 -171 Y N 116.330 -172 N H 9.280 -172 N C 173.950 -172 N CA 54.370 -172 N CB 36.490 -172 N CG 178.600 -172 N N 120.940 -173 V H 6.610 -173 V C 172.950 -173 V CA 59.250 -173 V CB 31.290 -173 V N 103.070 -174 E H 7.990 -174 E C 176.950 -174 E CA 62.020 -174 E CD 184.160 -174 E N 119.910 -175 G H 7.420 -175 G C 173.180 -175 G CA 42.790 -175 G N 102.340 -176 I H 8.130 -176 I C 174.600 -176 I CA 63.370 -176 I CB 35.060 -176 I N 119.030 -177 N H 7.880 -177 N C 173.770 -177 N CA 51.860 -177 N CB 38.870 -178 A C 179.690 -178 A CA 55.620 -178 A CB 18.440 -179 K H 8.190 -179 K C 178.550 -179 K CA 60.820 -179 K CB 33.560 -179 K N 121.090 -180 S H 9.490 -180 S C 177.530 -180 S CA 61.050 -180 S CB 63.330 -180 S N 115.360 -181 N H 9.000 -181 N C 177.950 -181 N CA 55.800 -181 N CB 36.540 -181 N CG 176.110 -181 N N 122.840 -182 S H 7.830 -182 S C 175.990 -182 S CA 62.950 -182 S CB 63.680 -182 S N 118.980 -183 L H 7.370 -183 L C 176.720 -183 L CA 57.820 -183 L CB 41.460 -183 L N 125.520 -184 Y H 8.920 -184 Y C 176.160 -184 Y CA 62.060 -184 Y CB 37.740 -184 Y N 121.430 -185 D H 7.960 -185 D C 179.340 -185 D CA 57.270 -185 D CB 40.400 -185 D CG 177.530 -185 D N 117.870 -186 L H 7.310 -186 L C 177.610 -186 L CA 58.550 -186 L CB 41.010 -186 L N 121.860 -187 V H 8.180 -187 V C 177.270 -187 V CA 66.950 -187 V CB 30.520 -187 V N 120.360 -188 K H 8.450 -188 K C 179.000 -188 K CA 60.190 -188 K CB 32.270 -188 K N 118.810 -189 D H 7.630 -189 D C 177.050 -189 D CA 57.280 -189 D CB 42.540 -189 D CG 180.510 -189 D N 119.470 -190 F H 9.190 -190 F C 179.530 -190 F CA 59.820 -190 F CB 37.150 -190 F N 120.130 -191 K H 8.640 -191 K C 180.250 -191 K CA 56.350 -191 K CB 28.770 -191 K N 115.710 -192 A H 8.070 -192 A C 180.300 -192 A CA 55.000 -192 A CB 18.210 -192 A N 122.900 -193 R H 7.790 -193 R C 176.820 -193 R CA 56.750 -193 R N 113.330 -194 G H 7.630 -194 G C 175.390 -194 G CA 46.240 -194 G N 108.580 -195 V H 8.320 -195 V C 175.220 -195 V CA 60.600 -195 V CB 32.130 -196 P C 172.370 -196 P CA 63.900 -196 P CB 31.080 -197 L H 7.260 -197 L C 175.520 -197 L CA 57.260 -197 L CB 42.340 -197 L N 120.910 -198 D H 9.810 -198 D C 176.030 -198 D CA 55.010 -198 D CB 45.290 -198 D CG 179.020 -198 D N 122.810 -199 C H 8.120 -199 C C 172.800 -199 C CA 53.680 -199 C N 115.830 -200 V H 8.510 -200 V C 173.490 -200 V CA 60.890 -200 V N 119.860 -201 G H 9.560 -201 G C 170.790 -201 G CA 44.700 -201 G N 114.980 -202 F H 8.460 -202 F C 178.090 -202 F CA 55.340 -202 F CB 39.020 -202 F N 121.500 -203 Q H 9.000 -203 Q C 175.850 -203 Q CA 59.090 -203 Q CB 29.120 -203 Q CD 178.270 -203 Q N 124.360 -204 S H 8.460 -204 S C 174.430 -204 S CA 58.720 -204 S CB 61.670 -204 S N 101.050 -205 H H 8.130 -205 H HD2 7.590 -205 H HE1 7.700 -205 H C 175.380 -205 H CA 55.030 -205 H CB 27.290 -205 H CD2 120.280 -205 H CE1 138.480 -205 H N 117.690 -205 H ND1 182.800 -205 H NE2 171.200 -206 L H 8.580 -206 L C 175.270 -206 L CA 53.090 -206 L CB 44.400 -206 L N 124.540 -207 I H 8.380 -207 I C 174.810 -207 I CA 60.440 -207 I CB 40.710 -207 I N 122.970 -208 V H 8.240 -208 V C 177.380 -208 V CA 62.720 -208 V N 124.560 -209 G H 11.870 -209 G C 176.450 -209 G CA 44.860 -209 G N 119.110 -210 Q H 8.370 -210 Q C 177.210 -210 Q CA 53.870 -210 Q CB 28.260 -210 Q CD 180.920 -210 Q N 119.940 -211 V H 8.860 -211 V C 175.650 -211 V CA 62.050 -211 V CB 31.750 -212 P C 178.840 -212 P CA 63.720 -213 G H 8.980 -213 G C 174.370 -213 G CA 46.530 -213 G N 112.860 -214 D H 8.890 -214 D C 175.750 -214 D CA 52.010 -214 D CB 38.370 -214 D CG 180.900 -214 D N 117.840 -215 F H 6.900 -215 F C 178.680 -215 F CA 58.230 -215 F CB 39.240 -215 F N 120.710 -216 R H 8.950 -216 R C 177.830 -216 R CA 60.630 -216 R CB 28.360 -216 R N 118.040 -217 Q H 8.430 -217 Q C 179.180 -217 Q CA 59.480 -217 Q CB 27.820 -217 Q CD 180.390 -217 Q N 118.070 -218 N H 8.550 -218 N C 176.550 -218 N CA 55.990 -218 N CB 39.280 -218 N N 119.430 -219 L H 8.600 -219 L C 179.670 -219 L CA 58.470 -219 L CB 42.930 -219 L N 118.150 -220 Q H 8.690 -220 Q C 177.680 -220 Q CA 57.730 -220 Q CB 28.790 -220 Q CD 180.560 -220 Q N 116.250 -221 R H 8.060 -221 R C 179.600 -221 R CA 58.920 -221 R CB 27.160 -221 R N 116.650 -222 F H 7.600 -222 F C 177.150 -222 F CA 63.370 -222 F CB 39.740 -222 F N 120.960 -223 A H 8.280 -223 A C 182.330 -223 A CA 54.440 -223 A CB 18.610 -223 A N 122.990 -224 D H 8.570 -224 D C 177.990 -224 D CA 56.580 -224 D CB 40.560 -224 D CG 179.520 -224 D N 117.850 -225 L H 7.870 -225 L C 177.530 -225 L CA 55.480 -225 L N 119.300 -226 G H 8.400 -226 G C 174.290 -226 G CA 45.520 -226 G N 105.770 -227 V H 6.830 -227 V C 173.670 -227 V CA 58.240 -227 V CB 34.240 -227 V N 109.940 -228 D H 7.620 -228 D C 176.280 -228 D CA 53.860 -228 D CB 42.580 -228 D CG 179.110 -228 D N 116.780 -229 V H 8.080 -229 V C 175.000 -229 V CA 58.080 -229 V CB 35.360 -229 V N 109.220 -230 R H 8.630 -230 R C 173.540 -230 R CA 56.170 -230 R CB 34.830 -230 R N 120.510 -231 I H 7.970 -231 I C 177.130 -231 I CA 60.580 -231 I CB 37.950 -231 I N 127.820 -232 T H 8.000 -232 T C 174.870 -232 T CA 63.260 -232 T CB 69.300 -232 T N 117.170 -233 E H 7.470 -233 E C 173.390 -233 E CA 52.810 -233 E CB 31.730 -233 E CD 173.790 -233 E N 122.920 -234 L H 7.990 -236 I C 175.120 -236 I CA 60.260 -236 I CB 37.940 -237 R H 8.450 -237 R C 173.820 -237 R CA 55.110 -237 R CB 32.720 -237 R N 122.370 -238 M H 8.400 -238 M C 174.770 -238 M CA 52.700 -238 M CB 37.290 -238 M N 116.960 -239 R H 8.560 -239 R C 177.120 -239 R CA 56.040 -239 R CB 28.990 -239 R N 120.430 -240 T H 7.990 -244 A C 180.810 -244 A CA 55.960 -244 A CB 18.530 -245 T H 8.200 -245 T C 177.420 -245 T CA 66.400 -245 T CB 68.490 -245 T N 117.050 -246 K H 8.980 -246 K C 179.970 -246 K CA 60.390 -246 K CB 35.070 -246 K N 124.730 -247 L H 8.430 -247 L C 180.340 -247 L CA 57.930 -247 L CB 41.930 -247 L N 116.440 -248 A H 7.900 -248 A C 181.130 -248 A CA 55.090 -248 A CB 17.880 -248 A N 124.160 -249 T H 8.440 -249 T C 175.120 -249 T CA 66.640 -249 T CB 68.470 -249 T N 120.050 -250 Q H 8.610 -250 Q C 177.630 -250 Q CA 59.150 -250 Q CB 30.610 -250 Q CD 177.900 -250 Q N 119.410 -251 A H 7.910 -251 A C 177.460 -251 A CA 56.070 -251 A CB 17.700 -251 A N 121.380 -252 A H 7.510 -252 A C 180.710 -252 A CA 54.920 -252 A CB 17.720 -252 A N 119.850 -253 D H 8.480 -256 K C 180.090 -256 K CA 59.710 -256 K CB 32.890 -257 V H 7.920 -257 V C 176.780 -257 V CA 66.850 -257 V CB 31.390 -257 V N 119.740 -258 V H 7.830 -258 V C 178.650 -258 V CA 67.060 -258 V CB 30.150 -258 V N 117.400 -259 Q H 8.800 -259 Q C 177.640 -259 Q CA 59.630 -259 Q CB 28.620 -259 Q CD 180.560 -259 Q N 117.990 -260 A H 7.540 -260 A C 177.990 -260 A CA 55.520 -260 A CB 16.500 -260 A N 120.840 -261 C H 6.900 -261 C C 176.970 -261 C CA 57.870 -261 C CB 41.590 -261 C N 110.640 -262 M H 8.380 -262 M C 178.680 -262 M CA 56.030 -262 M CB 30.330 -262 M N 117.610 -263 Q H 7.550 -263 Q C 175.010 -263 Q CA 56.370 -263 Q CB 29.200 -263 Q CD 180.640 -263 Q N 116.000 -264 V H 7.630 -264 V C 177.120 -264 V CA 61.430 -264 V CB 33.030 -264 V N 123.350 -265 T H 9.090 -265 T C 176.440 -265 T CA 66.300 -265 T CB 68.650 -265 T N 123.150 -266 R H 7.280 -266 R C 176.680 -266 R CA 56.250 -266 R CB 29.510 -266 R N 113.520 -267 C H 8.170 -267 C C 174.720 -267 C CA 55.770 -267 C CB 45.040 -267 C N 121.600 -268 Q H 9.270 -268 Q C 176.450 -268 Q CA 56.390 -268 Q CD 178.620 -268 Q N 127.710 -269 G H 7.330 -269 G C 169.840 -269 G CA 45.780 -269 G N 100.710 -270 V H 8.300 -270 V C 173.220 -270 V CA 60.610 -270 V CB 37.040 -270 V N 118.070 -271 T H 8.670 -271 T C 172.660 -271 T CA 59.960 -271 T CB 70.420 -271 T N 127.560 -272 V H 8.370 -272 V C 178.320 -272 V CA 58.910 -272 V CB 33.790 -272 V N 118.890 -273 W H 8.980 -273 W HE1 9.650 -273 W C 175.470 -273 W CA 55.760 -273 W N 129.310 -273 W NE1 128.000 -274 G H 8.200 -274 G C 171.730 -274 G CA 43.100 -274 G N 110.910 -275 I H 8.770 -275 I C 174.830 -275 I CA 63.670 -275 I CB 40.910 -275 I N 115.050 -276 T H 7.150 -276 T C 174.430 -276 T CA 56.350 -276 T CB 69.810 -276 T N 108.970 -277 D H 8.410 -277 D C 177.590 -277 D CA 57.260 -277 D CB 42.160 -277 D CG 176.110 -277 D N 130.250 -278 K H 7.800 -278 K C 176.300 -278 K CA 59.250 -278 K CB 33.670 -278 K N 118.320 -279 Y H 7.220 -279 Y C 174.850 -279 Y CA 54.670 -279 Y CB 38.920 -279 Y N 114.910 -280 S H 7.170 -280 S C 175.710 -280 S CA 57.300 -280 S CB 64.550 -280 S N 113.270 -281 W H 8.780 -281 W HE1 11.930 -281 W C 176.680 -281 W CA 58.680 -281 W N 128.180 -281 W NE1 135.030 -282 V H 6.750 -282 V C 174.180 -282 V CA 67.840 -283 P C 177.870 -283 P CA 65.260 -283 P CB 30.900 -284 D H 7.230 -284 D C 176.840 -284 D CA 56.060 -284 D CB 41.100 -284 D CG 180.100 -284 D N 113.940 -285 V H 7.140 -285 V C 174.760 -285 V CA 63.500 -285 V CB 33.580 -285 V N 118.330 -286 F H 8.400 -286 F C 171.470 -286 F CA 54.460 -286 F CB 38.540 -287 P C 179.390 -287 P CA 63.740 -288 G H 8.830 -288 G C 173.800 -288 G CA 45.080 -288 G N 111.600 -289 E H 8.310 -289 E C 176.480 -289 E CA 54.190 -289 E CD 182.970 -289 E N 119.290 -290 G H 8.770 -290 G C 171.040 -290 G CA 46.640 -290 G N 103.950 -291 A H 8.230 -291 A C 178.130 -291 A CA 52.370 -291 A CB 18.070 -291 A N 123.440 -292 A H 8.890 -292 A C 179.010 -292 A CA 54.090 -292 A CB 22.770 -292 A N 120.060 -293 L H 9.460 -293 L C 177.090 -293 L CA 54.620 -293 L CB 41.690 -293 L N 122.550 -294 V H 8.060 -294 V C 173.410 -294 V CA 65.700 -294 V CB 30.550 -294 V N 118.550 -295 W H 7.360 -295 W HE1 10.090 -295 W C 176.320 -295 W CA 58.320 -295 W CB 32.780 -295 W N 115.760 -295 W NE1 130.500 -296 D H 8.730 -296 D C 179.650 -296 D CA 52.330 -296 D CB 40.520 -297 A C 175.890 -297 A CA 54.480 -297 A CB 18.190 -298 S H 8.440 -298 S C 174.110 -298 S CA 57.620 -298 S CB 64.170 -298 S N 113.680 -299 Y H 7.930 -299 Y C 173.440 -299 Y CA 62.200 -299 Y CB 33.710 -299 Y N 112.880 -300 A H 8.470 -300 A C 178.520 -300 A CA 51.140 -300 A CB 19.120 -300 A N 122.730 -301 K H 8.430 -301 K C 177.690 -301 K CA 57.540 -301 K CB 33.020 -301 K N 121.310 -302 K H 7.750 -302 K HZ 8.060 -302 K C 176.350 -302 K CA 55.330 -302 K CB 29.810 -302 K NZ 34.820 -303 P C 177.100 -303 P CA 65.650 -303 P CB 30.840 -304 A H 7.570 -304 A C 176.310 -304 A CA 54.690 -304 A CB 19.670 -304 A N 116.430 -305 Y H 7.860 -305 Y C 176.090 -305 Y CA 62.740 -305 Y CB 37.900 -305 Y N 117.490 -306 A H 7.630 -306 A C 179.640 -306 A CA 54.190 -306 A CB 18.190 -306 A N 119.480 -307 A H 6.960 -307 A C 179.330 -307 A CA 54.780 -307 A CB 20.530 -307 A N 119.730 -308 V H 7.800 -308 V C 177.040 -308 V CA 67.000 -308 V CB 30.730 -308 V N 118.730 -309 M H 7.460 -309 M C 178.650 -309 M CA 59.390 -309 M CB 32.130 -309 M N 117.880 -310 E H 8.050 -310 E C 180.610 -310 E CA 58.460 -310 E CB 29.720 -310 E CD 183.660 -310 E N 117.080 -311 A H 8.100 -311 A C 179.100 -311 A CA 54.610 -311 A CB 20.030 -311 A N 123.230 -312 F H 7.560 -312 F C 176.770 -312 F CA 59.600 -312 F N 114.190 -313 G H 7.830 -313 G C 173.960 -313 G CA 45.360 -313 G N 106.160 -314 A H 7.470 -314 A C 176.660 -314 A CA 51.400 -314 A CB 20.100 -314 A N 122.690 -315 S H 8.110 - -S2 -2 0.619469359182 T -7 0.823871972345 A -40 0.952570184696 V -57 0.843434523507 S -58 0.817129551458 F -61 0.881507496729 G -119 0.713617903958 V -137 0.690522364903 Q -153 0.889855444352 A -219 0.880508158611 L -230 0.884232656259 R -248 0.911639986576 A -258 0.923259467654 V -270 0.814756420676 V -282 0.948385798931 V -284 0.939707229114 D -292 0.888696720407 A - -pH -6.50 diff --git a/train_model/shifts/R145_bmr7086.tab b/train_model/shifts/R145_bmr7086.tab deleted file mode 100644 index 21048cc..0000000 --- a/train_model/shifts/R145_bmr7086.tab +++ /dev/null @@ -1,1709 +0,0 @@ -DATA SEQUENCE PEYLRVLRKIYDRLKNEKVNWVVTGSLSFALQGVPVEVHDIDIQTDEEGAYEIERIFSEFVSKKVRFSSTKICSHFGELIIDGIKVEIMGDIRKRLEDGTWEDPVDLNKYKRFVETHGMKIPVLSLEYEYQAYLKLGRVEKAETLRKWLNER - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -4 P CD 50.880 -4 P CA 65.380 -4 P HA 4.150 -4 P CB 32.180 -4 P HB2 2.440 -4 P HB3 1.990 -4 P CG 28.080 -4 P HG2 2.190 -4 P HG3 2.140 -4 P HD2 3.900 -4 P HD3 3.830 -4 P C 178.870 -5 E N 118.440 -5 E H 10.580 -5 E CA 59.380 -5 E HA 3.960 -5 E CB 28.080 -5 E HB2 1.950 -5 E HB3 1.760 -5 E CG 35.980 -5 E HG2 2.130 -5 E HG3 2.030 -5 E C 178.870 -6 Y N 117.540 -6 Y H 7.470 -6 Y CA 61.780 -6 Y HA 3.900 -6 Y CB 38.280 -6 Y HB2 2.940 -6 Y HB3 2.680 -6 Y HD1 6.900 -6 Y HD2 6.900 -6 Y HE1 6.660 -6 Y HE2 6.660 -6 Y CD1 131.680 -6 Y C 177.770 -7 L N 119.340 -7 L H 7.070 -7 L CA 56.980 -7 L HA 4.000 -7 L CB 41.080 -7 L HB2 1.700 -7 L HB3 1.320 -7 L CG 27.180 -7 L HG 1.410 -7 L HD1 0.540 -7 L HD2 0.520 -7 L CD1 24.880 -7 L CD2 22.980 -7 L C 179.270 -8 R N 119.140 -8 R H 8.150 -8 R CA 59.780 -8 R HA 4.040 -8 R CB 30.580 -8 R HB2 1.900 -8 R HB3 1.830 -8 R CG 28.380 -8 R HG2 1.780 -8 R HG3 1.570 -8 R CD 43.680 -8 R HD2 3.290 -8 R HD3 3.170 -8 R C 179.670 -9 V N 120.040 -9 V H 7.320 -9 V CA 66.880 -9 V HA 3.460 -9 V CB 31.580 -9 V HB 1.810 -9 V HG1 0.970 -9 V HG2 0.640 -9 V CG1 24.880 -9 V CG2 22.380 -9 V C 177.270 -10 L N 119.940 -10 L H 8.280 -10 L CA 57.880 -10 L HA 4.010 -10 L CB 41.980 -10 L HB2 2.010 -10 L HB3 1.560 -10 L CG 27.280 -10 L HG 1.770 -10 L HD1 0.960 -10 L HD2 1.080 -10 L CD1 26.780 -10 L CD2 22.780 -10 L C 177.670 -11 R N 117.940 -11 R H 8.090 -11 R CA 58.780 -11 R HA 4.490 -11 R CB 29.280 -11 R HB2 2.050 -11 R HB3 2.050 -11 R CG 27.180 -11 R HG2 1.850 -11 R HG3 1.850 -11 R CD 43.180 -11 R HD2 3.450 -11 R HD3 3.390 -11 R C 177.570 -12 K N 119.240 -12 K H 7.510 -12 K CA 59.680 -12 K HA 4.220 -12 K CB 32.380 -12 K HB2 2.020 -12 K HB3 1.820 -12 K CG 26.580 -12 K HG2 1.790 -12 K HG3 1.410 -12 K CE 41.780 -12 K HE2 2.910 -12 K HE3 2.910 -12 K C 179.970 -13 I N 118.740 -13 I H 7.960 -13 I CA 63.580 -13 I HA 3.920 -13 I CB 38.880 -13 I HB 1.870 -13 I HG2 0.250 -13 I CG2 16.880 -13 I CG1 28.180 -13 I HG12 1.510 -13 I HG13 0.110 -13 I HD1 0.450 -13 I CD1 14.680 -13 I C 177.370 -14 Y N 120.740 -14 Y H 9.290 -14 Y CA 61.680 -14 Y HA 4.100 -14 Y CB 40.280 -14 Y HB2 3.380 -14 Y HB3 3.210 -14 Y HD1 7.360 -14 Y HD2 7.360 -14 Y CD1 133.880 -14 Y C 177.970 -15 D N 117.340 -15 D H 9.290 -15 D CA 57.280 -15 D HA 4.370 -15 D CB 40.280 -15 D HB2 2.910 -15 D HB3 2.660 -15 D C 179.270 -16 R N 115.340 -16 R H 7.340 -16 R CA 57.880 -16 R HA 4.300 -16 R CB 30.480 -16 R HB2 1.800 -16 R HB3 1.420 -16 R CG 27.680 -16 R HG2 1.770 -16 R HG3 1.470 -16 R CD 42.880 -16 R HD2 2.760 -16 R HD3 2.320 -16 R C 178.070 -17 L N 116.040 -17 L H 7.750 -17 L CA 55.680 -17 L HA 4.210 -17 L CB 41.480 -17 L HB2 1.390 -17 L HB3 1.240 -17 L CG 26.380 -17 L HG 1.530 -17 L HD1 0.570 -17 L HD2 -0.690 -17 L CD1 24.280 -17 L CD2 22.980 -18 K H 8.210 -18 K CA 59.380 -18 K HA 4.160 -18 K CB 31.280 -18 K HB2 1.740 -18 K HB3 1.340 -18 K CG 24.180 -18 K HG2 1.400 -18 K HG3 1.180 -18 K CD 29.980 -18 K HD2 1.660 -18 K HD3 1.530 -18 K CE 42.180 -18 K HE2 3.080 -18 K HE3 3.080 -18 K C 177.070 -19 N N 115.940 -19 N H 8.370 -19 N CA 52.980 -19 N HA 5.100 -19 N CB 39.080 -19 N HB2 3.080 -19 N HB3 2.680 -19 N C 175.070 -20 E N 118.440 -20 E H 7.680 -20 E CA 54.580 -20 E HA 4.650 -20 E CB 30.980 -20 E HB2 1.780 -20 E HB3 1.780 -20 E CG 34.980 -20 E HG2 2.290 -20 E HG3 2.290 -21 K CA 63.080 -21 K HA 4.550 -21 K CB 31.280 -21 K HB2 1.970 -21 K HB3 1.760 -21 K CG 25.180 -21 K HG2 1.490 -21 K HG3 1.420 -21 K CD 29.380 -21 K HD2 1.710 -21 K HD3 1.710 -21 K CE 41.980 -21 K HE2 3.030 -21 K HE3 3.030 -21 K C 175.870 -22 V N 121.540 -22 V H 7.500 -22 V CA 61.380 -22 V HA 4.030 -22 V CB 34.780 -22 V HB 1.910 -22 V CG1 22.380 -22 V HG1 0.910 -22 V HG2 0.910 -22 V C 174.870 -23 N N 129.240 -23 N H 9.790 -23 N CA 51.880 -23 N HA 4.960 -23 N CB 38.080 -23 N HB2 3.110 -23 N HB3 2.820 -23 N ND2 109.600 -23 N HD21 7.660 -23 N HD22 6.250 -23 N C 173.370 -24 W N 122.840 -24 W H 7.920 -24 W CA 54.280 -24 W HA 5.670 -24 W CB 31.480 -24 W HB2 3.120 -24 W HB3 2.900 -24 W CD1 126.380 -24 W NE1 131.300 -24 W HD1 7.530 -24 W CZ2 113.580 -24 W HE1 10.390 -24 W HZ2 7.550 -24 W C 173.170 -25 V N 110.340 -25 V H 8.900 -25 V CA 58.580 -25 V HA 4.020 -25 V HB 1.810 -25 V HG1 0.580 -25 V HG2 0.690 -25 V CG1 24.180 -25 V CG2 20.780 -25 V C 174.470 -26 V N 123.640 -26 V H 8.860 -26 V CA 62.580 -26 V HA 4.710 -26 V CB 32.380 -26 V HB 2.000 -26 V HG1 1.080 -26 V HG2 1.070 -26 V CG1 24.080 -26 V CG2 22.880 -26 V C 175.570 -27 T N 118.840 -27 T H 8.390 -27 T CA 59.480 -27 T HA 4.930 -27 T CB 69.780 -27 T HB 4.310 -27 T HG2 1.120 -27 T CG2 22.180 -27 T C 173.870 -28 G N 108.640 -28 G H 8.840 -28 G CA 44.780 -28 G HA2 3.960 -28 G HA3 3.320 -28 G C 173.770 -29 S N 114.840 -29 S H 8.210 -29 S CA 62.580 -29 S HA 3.950 -29 S CB 62.180 -29 S HB2 3.660 -29 S HB3 3.660 -29 S C 174.870 -30 L N 119.840 -30 L H 9.130 -30 L CA 57.680 -30 L HA 4.040 -30 L CB 41.680 -30 L HB2 2.030 -30 L HB3 2.030 -30 L CG 26.780 -30 L HG 1.780 -30 L HD1 0.950 -30 L HD2 1.060 -30 L CD1 24.580 -30 L CD2 23.080 -30 L C 178.170 -31 S N 111.440 -31 S H 6.380 -31 S CA 59.980 -31 S HA 3.890 -31 S CB 62.280 -31 S HB2 3.560 -31 S HB3 3.560 -31 S C 177.570 -32 F N 117.240 -32 F H 8.060 -32 F CA 57.680 -32 F HA 4.200 -32 F CB 35.580 -32 F HB2 3.200 -32 F HB3 2.830 -32 F HD1 6.950 -32 F HD2 6.950 -32 F HE1 7.190 -32 F HE2 7.190 -32 F CD1 130.480 -32 F CE1 130.980 -32 F C 178.370 -33 A N 121.940 -33 A H 8.700 -33 A CA 54.780 -33 A HA 4.680 -33 A HB 1.370 -33 A C 182.970 -34 L N 119.840 -34 L H 8.620 -34 L CA 57.280 -34 L HA 4.000 -34 L CB 42.280 -34 L HB2 2.180 -34 L HB3 2.180 -34 L CG 26.780 -34 L HG 1.910 -34 L HD1 0.690 -34 L HD2 0.730 -34 L CD1 26.780 -34 L CD2 23.180 -35 Q H 7.670 -35 Q CA 56.780 -35 Q HA 4.350 -35 Q CB 30.780 -35 Q HB2 2.500 -35 Q HB3 2.010 -35 Q CG 36.980 -35 Q HG2 2.840 -35 Q HG3 1.780 -35 Q C 174.670 -36 G N 105.640 -36 G H 7.590 -36 G CA 44.980 -36 G HA2 4.330 -36 G HA3 3.450 -36 G C 173.170 -37 V N 123.940 -37 V H 8.080 -37 V CA 57.280 -37 V HA 4.210 -37 V CB 31.980 -37 V HB 1.380 -37 V HG1 0.300 -37 V HG2 -0.160 -37 V CG1 21.080 -37 V CG2 20.380 -38 P CD 50.680 -38 P CA 62.480 -38 P HA 4.000 -38 P CB 28.880 -38 P HB2 2.130 -38 P HB3 1.750 -38 P CG 28.080 -38 P HG2 1.990 -38 P HG3 1.990 -38 P HD2 3.600 -38 P HD3 3.180 -39 V H 7.880 -39 V CA 58.980 -39 V HA 4.470 -39 V CB 34.880 -39 V HB 2.150 -39 V HG1 0.850 -39 V HG2 0.870 -39 V CG1 22.380 -39 V CG2 20.680 -39 V C 174.470 -40 E N 121.540 -40 E H 8.210 -40 E CA 55.580 -40 E HA 4.210 -40 E CB 30.880 -40 E HB2 1.820 -40 E HB3 1.770 -40 E CG 36.480 -40 E HG2 2.250 -40 E HG3 2.110 -40 E C 175.670 -41 V N 122.640 -41 V H 7.790 -41 V CA 61.580 -41 V HA 3.810 -41 V CB 33.180 -41 V HB 1.450 -41 V HG1 0.380 -41 V HG2 0.590 -41 V CG1 22.480 -41 V CG2 21.780 -42 H CA 55.580 -42 H HA 4.890 -42 H CB 32.980 -42 H HB2 3.240 -42 H HB3 2.830 -42 H C 174.370 -43 D N 119.240 -43 D H 8.150 -43 D CA 53.380 -43 D HA 4.600 -43 D CB 41.880 -43 D HB2 3.250 -43 D HB3 3.150 -43 D C 172.970 -44 I N 114.540 -44 I H 8.320 -44 I CA 61.280 -44 I HA 4.550 -44 I CB 41.080 -44 I HB 1.730 -44 I HG2 0.830 -44 I CG2 16.780 -44 I CG1 27.180 -44 I HG12 1.620 -44 I HG13 1.620 -44 I HD1 0.810 -44 I CD1 14.080 -44 I C 173.270 -45 D N 129.440 -45 D H 8.790 -45 D CA 53.380 -45 D HA 5.290 -45 D CB 43.380 -45 D HB2 2.620 -45 D HB3 2.450 -45 D C 174.170 -46 I N 121.940 -46 I H 9.080 -46 I CA 58.380 -46 I HA 5.090 -46 I CB 40.180 -46 I HB 1.820 -46 I HG2 0.930 -46 I CG2 17.980 -46 I CG1 27.480 -46 I HG12 1.300 -46 I HG13 1.250 -46 I HD1 0.640 -46 I CD1 12.680 -46 I C 174.970 -47 Q N 127.440 -47 Q H 9.270 -47 Q CA 53.680 -47 Q HA 5.610 -47 Q CB 31.680 -47 Q HB2 1.940 -47 Q HB3 1.940 -47 Q CG 35.080 -47 Q HG2 2.660 -47 Q HG3 2.480 -47 Q NE2 107.700 -47 Q HE21 7.540 -47 Q HE22 6.750 -47 Q C 173.770 -48 T N 119.340 -48 T H 8.600 -48 T CA 58.380 -48 T HA 5.110 -48 T CB 69.580 -48 T HB 4.140 -48 T HG2 1.090 -48 T CG2 18.080 -48 T C 174.570 -49 D N 124.440 -49 D H 9.410 -49 D CA 52.080 -49 D HA 5.280 -49 D HB2 3.400 -49 D HB3 2.860 -49 D C 175.770 -50 E N 121.040 -50 E H 7.800 -50 E CA 61.280 -50 E HA 3.470 -50 E CB 29.480 -50 E HB2 2.060 -50 E HB3 1.890 -50 E CG 34.880 -50 E HG2 1.820 -50 E HG3 1.820 -50 E C 176.670 -51 E N 114.740 -51 E H 8.590 -51 E CA 59.280 -51 E HA 4.090 -51 E CB 29.880 -51 E HB2 2.050 -51 E HB3 2.000 -51 E CG 36.980 -51 E HG2 2.380 -51 E HG3 2.310 -51 E C 180.370 -52 G N 108.540 -52 G H 8.700 -52 G CA 47.480 -52 G HA2 4.510 -52 G HA3 3.770 -52 G C 175.670 -53 A N 124.040 -53 A H 7.970 -53 A CA 55.480 -53 A HA 3.650 -53 A HB 1.030 -53 A CB 17.680 -53 A C 178.270 -54 Y N 113.240 -54 Y H 6.890 -54 Y CA 61.180 -54 Y HA 4.060 -54 Y CB 37.980 -54 Y HB2 3.250 -54 Y HB3 2.880 -54 Y HD1 7.420 -54 Y HD2 7.420 -54 Y HE1 6.660 -54 Y HE2 6.660 -54 Y CD1 133.380 -54 Y CE1 118.680 -54 Y C 179.370 -55 E N 122.340 -55 E H 8.250 -55 E CA 58.580 -55 E HA 4.490 -55 E CB 30.480 -55 E HB2 2.250 -55 E HB3 1.950 -55 E CG 36.080 -55 E HG2 2.330 -55 E HG3 2.330 -55 E C 178.870 -56 I N 120.540 -56 I H 9.040 -56 I CA 66.480 -56 I HA 3.550 -56 I CB 37.480 -56 I HB 1.910 -56 I HG2 0.740 -56 I CG2 17.780 -56 I CG1 32.180 -56 I HG12 2.060 -56 I HG13 2.060 -56 I HD1 0.600 -56 I CD1 13.480 -56 I C 177.370 -57 E N 118.840 -57 E H 7.420 -57 E CA 59.880 -57 E HA 3.610 -57 E CB 30.180 -57 E HB2 2.210 -57 E HB3 2.090 -57 E CG 37.280 -57 E HG2 2.230 -57 E HG3 2.230 -57 E C 176.770 -58 R N 116.840 -58 R H 7.360 -58 R CA 59.480 -58 R HA 4.070 -58 R CB 30.580 -58 R HB2 2.180 -58 R HB3 1.990 -58 R CG 27.280 -58 R HG2 1.760 -58 R HG3 1.530 -58 R CD 43.080 -58 R HD2 3.380 -58 R HD3 3.190 -58 R C 180.270 -59 I N 121.540 -59 I H 8.770 -59 I CA 64.480 -59 I HA 3.470 -59 I CB 38.980 -59 I HB 1.550 -59 I HG2 0.140 -59 I CG2 18.480 -59 I CG1 30.080 -59 I HG12 1.720 -59 I HG13 0.860 -59 I HD1 0.620 -59 I CD1 15.180 -59 I C 177.470 -60 F N 117.040 -60 F H 8.290 -60 F CA 57.180 -60 F HA 4.730 -60 F CB 38.780 -60 F HB2 3.690 -60 F HB3 2.770 -60 F HD1 7.490 -60 F HD2 7.490 -60 F HE1 6.890 -60 F HE2 6.890 -60 F CD1 132.380 -60 F CE1 130.180 -60 F C 176.470 -61 S N 115.140 -61 S H 6.880 -61 S CA 62.580 -61 S HA 4.320 -61 S CB 63.280 -61 S HB2 4.200 -61 S HB3 4.050 -61 S C 176.670 -62 E N 122.040 -62 E H 10.000 -62 E CA 57.680 -62 E HA 4.300 -62 E CB 27.980 -62 E HB2 1.770 -62 E HB3 1.680 -62 E CG 35.080 -62 E HG2 1.600 -62 E HG3 0.980 -62 E C 176.770 -63 F N 118.740 -63 F H 8.560 -63 F CA 56.380 -63 F HA 5.080 -63 F CB 40.780 -63 F HB2 3.830 -63 F HB3 2.780 -63 F HD1 7.470 -63 F HD2 7.470 -63 F HE1 6.890 -63 F HE2 6.890 -63 F CD1 131.680 -63 F C 175.570 -64 V N 120.840 -64 V H 7.210 -64 V CA 64.680 -64 V HA 3.870 -64 V CB 32.680 -64 V HB 2.080 -64 V HG1 1.180 -64 V HG2 0.920 -64 V CG1 25.180 -64 V CG2 21.180 -64 V C 175.970 -65 S N 125.340 -65 S H 9.330 -65 S CA 58.280 -65 S HA 4.700 -65 S CB 63.280 -65 S HB2 3.870 -65 S HB3 3.580 -65 S C 176.270 -66 K N 123.040 -66 K H 8.060 -66 K CA 55.980 -66 K HA 4.620 -66 K CB 35.180 -66 K HB2 1.770 -66 K HB3 1.580 -66 K CG 24.980 -66 K HG2 1.440 -66 K HG3 1.340 -66 K CD 29.480 -66 K HD2 1.720 -66 K HD3 1.500 -66 K CE 42.080 -66 K HE2 3.020 -66 K HE3 3.020 -66 K C 174.670 -67 K N 124.340 -67 K H 8.390 -67 K CA 56.380 -67 K HA 4.090 -67 K CB 32.580 -67 K HB2 1.920 -67 K HB3 1.760 -67 K CG 25.080 -67 K HG2 1.650 -67 K HG3 1.490 -67 K CD 29.080 -67 K HD2 1.800 -67 K HD3 1.750 -67 K CE 42.180 -67 K HE2 3.120 -67 K HE3 3.120 -67 K C 176.370 -68 V N 124.240 -68 V H 9.180 -68 V CA 62.380 -68 V HA 4.140 -68 V CB 30.780 -68 V HB 1.610 -68 V HG1 0.620 -68 V HG2 0.030 -68 V CG1 22.480 -68 V CG2 22.180 -69 R H 8.580 -69 R CA 53.880 -69 R HA 5.010 -69 R CB 33.380 -69 R HB2 1.970 -69 R HB3 1.970 -69 R CG 26.380 -69 R HG2 1.740 -69 R HG3 1.690 -69 R CD 43.380 -69 R HD2 3.390 -69 R HD3 3.390 -69 R C 175.070 -70 F N 124.540 -70 F H 9.110 -70 F CA 58.780 -70 F HA 4.460 -70 F CB 38.580 -70 F HB2 2.880 -70 F HB3 2.820 -70 F HD1 6.410 -70 F HD2 6.410 -70 F HE1 7.120 -70 F HE2 7.120 -70 F CD1 131.580 -71 S H 8.630 -71 S HA 4.550 -71 S HB2 3.700 -71 S HB3 3.620 -72 S CA 56.380 -72 S HA 5.040 -72 S CB 65.680 -72 S HB2 3.690 -72 S HB3 3.640 -72 S C 174.470 -73 T N 116.840 -73 T H 8.940 -73 T CA 59.780 -73 T HA 4.910 -73 T CB 71.280 -73 T HB 4.780 -73 T HG2 1.200 -73 T CG2 21.980 -75 K CA 56.380 -75 K HA 4.540 -75 K CB 35.980 -75 K HB2 1.970 -75 K HB3 1.820 -75 K CG 25.380 -75 K HG2 1.490 -75 K HG3 1.410 -75 K HD2 1.700 -75 K HD3 1.700 -75 K CE 42.080 -75 K HE2 3.010 -75 K HE3 3.010 -75 K C 176.270 -76 I N 116.640 -76 I H 7.690 -76 I CA 59.780 -76 I HA 5.680 -76 I CB 43.480 -76 I HB 1.720 -76 I HG2 0.860 -76 I CG2 18.280 -76 I CG1 27.780 -76 I HG12 1.480 -76 I HG13 1.050 -76 I HD1 0.820 -76 I CD1 14.580 -76 I C 174.370 -77 C N 119.640 -77 C H 8.870 -77 C CA 55.480 -77 C HA 5.380 -77 C CB 31.880 -77 C HB2 2.400 -77 C HB3 2.270 -77 C C 171.870 -78 S N 111.140 -78 S H 8.090 -78 S CA 58.380 -78 S HA 4.620 -78 S HB2 3.950 -78 S HB3 3.610 -78 S C 172.070 -79 H N 120.140 -79 H H 9.190 -79 H CA 56.780 -79 H HA 4.650 -79 H CB 30.280 -79 H HB2 2.740 -79 H HB3 2.460 -79 H C 173.970 -80 F N 127.140 -80 F H 8.500 -80 F CA 55.680 -80 F HA 5.940 -80 F CB 43.080 -80 F HB2 3.300 -80 F HB3 2.840 -80 F HD1 7.210 -80 F HD2 7.210 -80 F CD1 131.880 -80 F C 175.470 -81 G N 114.240 -81 G H 8.470 -81 G CA 44.480 -81 G HA2 3.760 -81 G HA3 3.450 -81 G C 169.670 -82 E N 118.540 -82 E H 8.950 -82 E CA 55.080 -82 E HA 5.300 -82 E CB 36.380 -82 E HB2 2.000 -82 E HB3 1.810 -82 E CG 38.280 -82 E HG2 2.240 -82 E HG3 2.040 -82 E C 174.470 -83 L N 124.940 -83 L H 9.540 -83 L CA 52.280 -83 L HA 5.160 -83 L CB 45.080 -83 L CG 26.780 -83 L HG 1.460 -83 L HD1 0.260 -83 L HD2 0.790 -83 L CD1 25.980 -83 L CD2 23.980 -83 L C 176.170 -84 I N 118.540 -84 I H 8.520 -84 I CA 61.080 -84 I HA 4.800 -84 I HB 1.710 -84 I HG2 0.660 -84 I CG2 17.380 -84 I CG1 27.180 -84 I HG12 1.670 -84 I HG13 0.960 -84 I HD1 0.840 -84 I CD1 13.180 -84 I C 176.070 -85 I N 126.140 -85 I H 8.680 -85 I CA 59.780 -85 I HA 3.970 -85 I CB 38.880 -85 I HB 1.330 -85 I HG2 0.230 -85 I CG2 17.080 -85 I CG1 25.380 -85 I HG12 1.050 -85 I HG13 1.050 -85 I HD1 0.130 -85 I CD1 13.280 -85 I C 174.670 -86 D N 125.740 -86 D H 8.900 -86 D CA 55.080 -86 D HA 4.160 -86 D CB 39.280 -86 D HB2 2.730 -86 D HB3 2.560 -86 D C 176.070 -87 G N 101.040 -87 G H 7.920 -87 G CA 45.180 -87 G HA2 4.100 -87 G HA3 3.420 -87 G C 173.570 -88 I N 124.340 -88 I H 8.040 -88 I CA 59.480 -88 I HA 4.140 -88 I CB 38.280 -88 I HB 2.030 -88 I HG2 0.840 -88 I CG2 17.680 -88 I CG1 28.280 -88 I HG12 1.150 -88 I HG13 0.950 -88 I HD1 0.150 -88 I CD1 11.780 -88 I C 173.970 -89 K N 128.740 -89 K H 8.640 -89 K CA 56.880 -89 K HA 4.540 -89 K CB 32.480 -89 K HB2 1.760 -89 K HB3 1.760 -89 K CG 24.980 -89 K HG2 1.500 -89 K HG3 1.320 -89 K CD 29.380 -89 K HD2 1.800 -89 K HD3 1.720 -89 K CE 41.680 -89 K HE2 3.040 -89 K HE3 3.040 -89 K C 174.770 -90 V N 127.740 -90 V H 9.060 -90 V CA 59.080 -90 V HA 5.260 -90 V CB 33.680 -90 V HB 1.750 -90 V HG1 0.490 -90 V HG2 0.630 -90 V CG1 21.280 -90 V CG2 20.080 -90 V C 175.870 -91 E N 126.340 -91 E H 8.940 -91 E CA 55.980 -91 E HA 4.690 -91 E HB2 2.260 -91 E HB3 2.160 -91 E CG 38.480 -91 E HG2 2.580 -91 E HG3 2.250 -91 E C 174.470 -92 I N 122.840 -92 I H 8.440 -92 I CA 58.980 -92 I HA 4.490 -92 I CB 40.080 -92 I HB 1.350 -92 I HG2 0.670 -92 I CG2 18.180 -92 I CG1 27.080 -92 I HG12 1.220 -92 I HG13 0.790 -92 I HD1 0.490 -92 I CD1 13.680 -92 I C 175.070 -93 M N 122.640 -93 M H 8.510 -93 M CA 54.380 -93 M HA 5.130 -93 M CB 35.880 -93 M HB2 2.210 -93 M HB3 1.850 -93 M CG 33.480 -93 M HG2 2.710 -93 M HG3 2.610 -93 M HE 1.980 -93 M CE 17.880 -93 M C 175.270 -94 G N 111.240 -94 G H 9.910 -94 G CA 44.680 -94 G HA2 4.640 -94 G HA3 4.640 -94 G C 173.270 -95 D N 124.740 -95 D H 9.330 -95 D CA 54.580 -95 D HA 4.650 -95 D CB 40.480 -95 D HB2 3.210 -95 D HB3 2.500 -95 D C 174.170 -96 I N 118.040 -96 I H 7.920 -96 I CA 62.880 -96 I HA 4.380 -96 I CB 38.680 -96 I HB 1.710 -96 I HG2 0.930 -96 I CG2 17.380 -96 I CG1 28.880 -96 I HG12 1.640 -96 I HG13 1.640 -96 I HD1 0.930 -96 I CD1 14.680 -96 I C 177.670 -97 R N 127.140 -97 R H 9.040 -97 R CA 54.880 -97 R HA 4.900 -97 R CB 34.780 -97 R HB2 2.200 -97 R HB3 1.890 -97 R CG 26.680 -97 R HG2 1.890 -97 R HG3 1.550 -97 R CD 44.480 -97 R HD2 3.210 -97 R HD3 3.070 -98 K H 8.550 -98 K CA 54.780 -98 K HA 5.220 -98 K CB 34.380 -98 K HB2 1.830 -98 K HB3 1.740 -98 K CG 25.380 -98 K HG2 1.550 -98 K HG3 1.500 -98 K CD 29.380 -98 K HD2 1.680 -98 K HD3 1.680 -98 K CE 42.080 -98 K HE2 3.020 -98 K HE3 2.920 -98 K C 175.570 -99 R N 125.240 -99 R H 8.150 -99 R CA 55.480 -99 R HA 3.930 -99 R CB 31.180 -99 R HB2 1.490 -99 R HB3 0.780 -99 R CG 26.980 -99 R HG2 1.270 -99 R HG3 0.580 -99 R CD 42.880 -99 R HD2 2.280 -99 R HD3 2.220 -99 R C 176.770 -100 L N 127.540 -100 L H 9.040 -100 L CA 54.180 -100 L HA 4.520 -100 L HB2 1.930 -100 L HB3 1.530 -100 L CG 27.780 -100 L HG 1.640 -100 L HD1 0.880 -100 L HD2 0.900 -100 L CD1 25.580 -100 L CD2 22.580 -101 E CA 59.280 -101 E HA 3.980 -101 E CB 29.380 -101 E HB2 2.060 -101 E HB3 2.060 -101 E CG 36.480 -101 E HG2 2.350 -101 E HG3 2.350 -101 E C 176.870 -102 D N 115.440 -102 D H 7.620 -102 D CA 53.080 -102 D HA 4.490 -102 D CB 40.180 -102 D HB2 3.070 -102 D HB3 2.600 -102 D C 177.270 -103 G N 107.540 -103 G H 8.060 -103 G CA 44.980 -103 G HA2 4.280 -103 G HA3 3.410 -103 G C 174.870 -104 T N 114.140 -104 T H 7.920 -104 T CA 61.180 -104 T HA 4.310 -104 T CB 70.680 -104 T HB 4.790 -104 T HG2 1.140 -104 T CG2 22.080 -105 W H 8.490 -105 W CA 55.980 -105 W HA 5.040 -105 W CB 31.080 -105 W HB2 3.080 -105 W HB3 3.080 -105 W CD1 127.680 -105 W NE1 128.500 -105 W HD1 7.330 -105 W CZ2 114.780 -105 W HE1 10.150 -105 W HZ2 7.470 -105 W C 177.470 -106 E N 124.540 -106 E H 8.910 -106 E CA 56.080 -106 E HA 4.360 -106 E CB 31.380 -106 E HB2 2.290 -106 E HB3 2.290 -106 E CG 36.380 -106 E HG2 2.800 -106 E HG3 2.550 -106 E C 175.470 -107 D N 122.740 -107 D H 8.550 -107 D CA 53.780 -107 D HA 4.810 -107 D CB 39.480 -107 D HB2 2.830 -107 D HB3 2.540 -108 P CD 49.980 -108 P CA 62.580 -108 P HA 4.650 -108 P CB 32.180 -108 P HB2 2.130 -108 P HB3 1.970 -108 P CG 27.880 -108 P HG2 2.130 -108 P HG3 1.920 -108 P HD2 3.720 -108 P HD3 3.720 -108 P C 176.970 -109 V N 123.540 -109 V H 8.920 -109 V CA 61.580 -109 V HA 4.030 -109 V CB 33.180 -109 V HB 2.160 -109 V HG1 0.990 -109 V HG2 0.880 -109 V CG1 22.580 -109 V CG2 20.680 -109 V C 175.170 -110 D N 125.140 -110 D H 8.330 -110 D CA 52.080 -110 D HA 4.810 -110 D CB 39.880 -110 D HB2 2.920 -110 D HB3 2.660 -110 D C 176.570 -111 L N 125.940 -111 L H 8.660 -111 L CA 57.580 -111 L HA 3.700 -111 L CB 42.380 -111 L HB2 1.740 -111 L HB3 1.130 -111 L CG 26.980 -111 L HG 1.770 -111 L HD1 0.770 -111 L HD2 0.710 -111 L CD1 25.280 -111 L CD2 23.680 -111 L C 179.070 -112 N N 111.640 -112 N H 8.100 -112 N CA 55.980 -112 N HA 4.290 -112 N CB 38.280 -112 N HB2 2.920 -112 N HB3 2.690 -112 N C 177.670 -113 K N 119.140 -113 K H 7.490 -113 K CA 57.980 -113 K HA 3.850 -113 K CB 32.580 -113 K HB2 1.440 -113 K HB3 1.270 -113 K CG 25.380 -113 K HG2 1.120 -113 K HG3 0.640 -113 K CD 29.580 -113 K HD2 1.590 -113 K HD3 1.520 -113 K CE 42.180 -113 K HE2 2.940 -113 K HE3 2.940 -113 K C 177.270 -114 Y N 114.340 -114 Y H 6.780 -114 Y CA 57.280 -114 Y HA 4.640 -114 Y CB 40.580 -114 Y HB2 3.230 -114 Y HB3 2.000 -114 Y HD1 6.820 -114 Y HD2 6.820 -114 Y CD1 133.280 -114 Y C 173.770 -115 K N 122.140 -115 K H 7.000 -115 K CA 56.880 -115 K HA 4.510 -115 K CB 33.080 -115 K HB2 1.820 -115 K HB3 1.480 -115 K CG 23.880 -115 K CD 29.580 -115 K CE 42.080 -115 K HE2 3.090 -115 K HE3 2.950 -115 K C 175.770 -116 R N 127.540 -116 R H 9.190 -116 R CA 53.380 -116 R HA 4.550 -116 R CB 32.880 -116 R HB2 1.900 -116 R HB3 1.510 -116 R CG 27.080 -116 R HG2 1.550 -116 R HG3 1.550 -116 R CD 43.080 -116 R HD2 3.360 -116 R HD3 3.230 -116 R C 172.970 -117 F N 114.840 -117 F H 8.470 -117 F CA 56.680 -117 F HA 5.620 -117 F CB 42.580 -117 F HB2 2.770 -117 F HB3 2.520 -117 F HD1 6.950 -117 F HD2 6.950 -117 F HE1 7.270 -117 F HE2 7.270 -117 F CD1 132.080 -118 V H 9.260 -118 V CA 60.180 -118 V HA 4.390 -118 V CB 34.480 -118 V HB 1.890 -118 V HG1 0.860 -118 V HG2 0.910 -118 V CG1 21.780 -118 V CG2 21.880 -118 V C 174.970 -119 E N 127.740 -119 E H 8.850 -119 E CA 54.780 -119 E HA 5.390 -119 E HB2 2.040 -119 E HB3 1.920 -119 E CG 36.780 -119 E HG2 2.190 -119 E HG3 2.060 -119 E C 176.070 -120 T N 121.140 -120 T H 8.560 -120 T CA 60.980 -120 T HA 4.640 -120 T CB 69.180 -120 T HB 4.100 -120 T HG2 1.060 -120 T CG2 19.280 -121 H CA 57.780 -121 H HA 3.980 -121 H CB 28.280 -121 H HB2 3.340 -121 H HB3 2.910 -121 H C 175.270 -122 G N 103.640 -122 G H 8.750 -122 G CA 45.780 -122 G HA2 4.130 -122 G HA3 3.670 -123 M H 8.180 -123 M CA 54.780 -123 M HA 4.120 -123 M CB 37.080 -123 M HB2 1.930 -123 M HB3 1.930 -123 M CG 32.580 -123 M HG2 2.280 -123 M HG3 2.280 -123 M C 174.170 -124 K N 121.440 -124 K H 7.170 -124 K CA 55.180 -124 K HA 4.640 -124 K CB 32.680 -124 K HB2 1.760 -124 K HB3 1.760 -124 K CG 25.880 -124 K HG2 1.250 -124 K HG3 1.170 -124 K CD 29.680 -124 K HD2 1.450 -124 K HD3 1.450 -124 K CE 41.780 -124 K HE2 2.560 -124 K HE3 2.360 -124 K C 174.170 -125 I N 126.840 -125 I H 9.040 -125 I CA 56.880 -125 I HA 4.520 -125 I CB 39.080 -125 I HB 2.180 -125 I HG2 0.830 -125 I CG2 17.380 -125 I CG1 27.580 -125 I HG12 1.410 -125 I HG13 1.410 -125 I HD1 0.850 -125 I CD1 12.480 -126 P CD 51.480 -126 P CA 61.280 -126 P HA 4.620 -126 P CB 32.380 -126 P HB2 1.890 -126 P HB3 1.890 -126 P HG2 2.270 -126 P HG3 1.570 -126 P HD2 2.870 -126 P HD3 2.870 -126 P C 175.270 -127 V N 116.940 -127 V H 8.770 -127 V CA 58.480 -127 V HA 5.180 -127 V CB 35.880 -127 V HB 2.420 -127 V HG1 0.790 -127 V HG2 0.350 -127 V CG1 22.680 -127 V CG2 19.780 -127 V C 173.770 -128 L N 119.140 -128 L H 8.130 -128 L CA 53.080 -128 L HA 4.820 -128 L CB 43.880 -128 L HB2 1.800 -128 L HB3 1.570 -128 L CG 26.580 -128 L HG 1.570 -128 L HD1 0.780 -128 L HD2 0.720 -128 L CD1 24.980 -128 L CD2 24.980 -128 L C 177.370 -129 S N 115.340 -129 S H 8.260 -129 S CA 57.880 -129 S HA 4.490 -129 S CB 63.880 -129 S HB2 4.460 -129 S HB3 4.080 -129 S C 175.670 -130 L N 126.040 -130 L H 9.120 -130 L CA 57.280 -130 L HA 4.010 -130 L CB 42.080 -130 L HB2 1.960 -130 L HB3 1.280 -130 L CG 27.080 -130 L HG 1.830 -130 L HD1 0.730 -130 L HD2 0.750 -130 L CD1 26.880 -130 L CD2 24.380 -130 L C 179.070 -131 E N 117.340 -131 E H 8.740 -131 E CA 60.280 -131 E HA 4.020 -131 E CB 29.280 -131 E HB2 2.100 -131 E HB3 2.100 -131 E CG 37.180 -131 E HG2 2.500 -131 E HG3 2.380 -131 E C 179.170 -132 Y N 120.040 -132 Y H 7.600 -132 Y CA 61.480 -132 Y HA 3.950 -132 Y CB 38.080 -132 Y HB2 3.050 -132 Y HB3 2.700 -132 Y HD1 6.350 -132 Y HD2 6.350 -132 Y HE1 6.470 -132 Y HE2 6.470 -132 Y CD1 132.680 -132 Y C 177.570 -133 E N 118.840 -133 E H 8.290 -133 E CA 59.780 -133 E HA 4.210 -133 E CB 29.180 -133 E HB2 2.260 -133 E HB3 2.260 -133 E CG 36.480 -133 E HG2 2.410 -133 E HG3 2.410 -133 E C 178.370 -134 Y N 118.040 -134 Y H 8.460 -134 Y CA 61.380 -134 Y HA 4.030 -134 Y CB 38.080 -134 Y HB2 3.030 -134 Y HB3 3.030 -134 Y HD1 7.190 -134 Y HD2 7.190 -134 Y HE1 6.750 -134 Y HE2 6.750 -134 Y CD1 133.280 -134 Y C 175.870 -135 Q N 116.040 -135 Q H 7.170 -135 Q CA 57.980 -135 Q HA 3.500 -135 Q CB 27.580 -135 Q HB2 1.960 -135 Q HB3 1.960 -135 Q CG 33.480 -135 Q HG2 2.580 -135 Q HG3 2.440 -135 Q NE2 111.900 -135 Q HE21 7.400 -135 Q HE22 6.870 -135 Q C 178.970 -136 A N 123.540 -136 A H 8.400 -136 A CA 54.980 -136 A HA 3.780 -136 A HB 1.110 -136 A CB 17.880 -136 A C 180.070 -137 Y N 117.740 -137 Y H 8.670 -137 Y CA 60.680 -137 Y HA 4.140 -137 Y CB 37.080 -137 Y HB2 3.170 -137 Y HB3 3.080 -137 Y HD1 7.110 -137 Y HD2 7.110 -137 Y HE1 6.970 -137 Y HE2 6.970 -137 Y CD1 131.780 -137 Y CE1 118.980 -137 Y C 179.170 -138 L N 119.440 -138 L H 7.860 -138 L CA 57.780 -138 L HA 3.800 -138 L HB2 1.560 -138 L HB3 1.360 -138 L CG 26.580 -138 L HG 1.300 -138 L HD1 0.600 -138 L HD2 0.700 -138 L CD1 24.780 -138 L CD2 23.680 -138 L C 181.170 -139 K N 120.540 -139 K H 7.970 -139 K CA 58.780 -139 K HA 4.020 -139 K CB 32.180 -139 K HB2 1.880 -139 K HB3 1.880 -139 K CG 25.880 -139 K HG2 1.570 -139 K HG3 1.430 -139 K CD 29.380 -139 K HD2 1.670 -139 K HD3 1.670 -139 K CE 41.680 -139 K HE2 2.930 -139 K HE3 2.930 -139 K C 178.470 -140 L N 116.740 -140 L H 7.750 -140 L CA 54.780 -140 L HA 4.290 -140 L CB 43.080 -140 L HB2 1.640 -140 L HB3 1.640 -140 L CG 27.580 -140 L HG 1.520 -140 L HD1 0.770 -140 L HD2 0.840 -140 L CD1 25.580 -140 L CD2 23.480 -140 L C 177.070 -141 G H 7.820 -141 G CA 45.980 -141 G HA2 4.180 -141 G HA3 3.810 -141 G C 175.670 -142 R N 123.340 -142 R H 8.290 -142 R CA 53.980 -142 R HA 4.690 -142 R CB 27.880 -142 R HB2 1.930 -142 R HB3 1.750 -142 R CG 26.780 -142 R HG2 1.590 -142 R HG3 1.590 -142 R CD 43.580 -142 R HD2 2.990 -142 R HD3 2.810 -142 R C 176.770 -143 V N 117.940 -143 V H 7.520 -143 V CA 66.180 -143 V HA 3.530 -143 V CB 31.880 -143 V HB 2.110 -143 V HG1 0.970 -143 V HG2 1.010 -143 V CG1 21.880 -143 V CG2 21.080 -143 V C 177.870 -144 E H 8.740 -144 E CA 59.480 -144 E HA 4.180 -144 E CB 28.780 -144 E HB2 2.130 -144 E HB3 2.130 -144 E CG 36.680 -144 E HG2 2.340 -144 E HG3 2.340 -144 E C 179.870 -145 K N 119.840 -145 K H 7.940 -145 K CA 58.080 -145 K HA 4.060 -145 K CB 32.380 -145 K HB2 1.540 -145 K HB3 1.330 -145 K CG 26.380 -145 K HG2 1.500 -145 K HG3 1.410 -145 K HD2 1.550 -145 K HD3 1.550 -145 K CE 42.180 -145 K HE2 3.000 -145 K HE3 3.000 -145 K C 178.970 -146 A N 119.840 -146 A H 8.210 -146 A CA 55.480 -146 A HA 4.130 -146 A HB 1.520 -146 A CB 18.480 -146 A C 179.170 -147 E N 117.940 -147 E H 8.310 -147 E CA 58.880 -147 E HA 4.310 -147 E CB 29.080 -147 E HB2 2.260 -147 E HB3 2.110 -147 E CG 36.080 -147 E HG2 2.430 -147 E HG3 2.370 -147 E C 178.770 -148 T N 116.240 -148 T H 7.780 -148 T CA 66.280 -148 T HA 3.900 -148 T CB 68.480 -148 T HB 4.230 -148 T HG2 1.100 -148 T CG2 21.580 -148 T C 176.670 -149 L N 120.240 -149 L H 7.480 -149 L CA 57.380 -149 L HA 4.000 -149 L CB 42.180 -149 L HB2 1.950 -149 L HB3 1.330 -149 L CG 26.780 -149 L HG 1.410 -149 L HD1 0.460 -149 L HD2 0.130 -149 L CD1 24.880 -149 L CD2 23.080 -149 L C 177.670 -150 R N 120.340 -150 R H 8.700 -150 R CA 59.280 -150 R HA 3.310 -150 R CB 30.380 -150 R HB2 1.910 -150 R HB3 1.910 -150 R CG 26.280 -150 R HG2 1.370 -150 R HG3 1.320 -150 R CD 43.080 -150 R HD2 3.110 -150 R HD3 3.110 -150 R C 178.770 -151 K N 116.940 -151 K H 8.100 -151 K CA 59.380 -151 K HA 3.900 -151 K CB 32.480 -151 K HB2 1.860 -151 K HB3 1.860 -151 K CG 25.980 -151 K HG2 1.560 -151 K HG3 1.360 -151 K CD 29.480 -151 K HD2 1.700 -151 K HD3 1.700 -151 K CE 42.080 -151 K HE2 2.990 -151 K HE3 2.990 -151 K C 178.670 -152 W N 119.740 -152 W H 7.540 -152 W CA 60.280 -152 W HA 4.260 -152 W CB 29.380 -152 W HB2 3.290 -152 W HB3 3.290 -152 W CD1 126.180 -152 W NE1 128.600 -152 W HD1 7.070 -152 W CZ2 114.680 -152 W HE1 9.950 -152 W HZ2 7.390 -152 W C 178.670 -153 L N 118.340 -153 L H 8.720 -153 L CA 57.180 -153 L HA 3.850 -153 L CB 41.980 -153 L HB2 1.760 -153 L HB3 1.340 -153 L CG 27.580 -153 L HG 1.840 -153 L HD1 0.570 -153 L HD2 0.950 -153 L CD1 25.480 -153 L CD2 23.480 -154 N H 8.210 -154 N HA 4.490 -154 N HB2 2.830 -154 N HB3 2.830 -155 E H 7.740 -155 E HA 4.170 -155 E HB2 1.980 -155 E HB3 1.980 -155 E CG 36.280 -155 E HG2 2.350 -155 E HG3 2.230 -156 R H 7.640 -156 R HA 4.040 -156 R HB2 1.650 -156 R HB3 1.460 -156 R CG 26.380 -156 R HG2 1.310 -156 R HG3 1.250 -156 R CD 43.080 -156 R HD2 2.730 -156 R HD3 2.730 - -S2 -7 0.889623952992 L -8 0.894874821192 R -18 0.801390324646 K -22 0.715307705739 V -56 0.914594967383 I -60 0.715354364437 F -84 0.771847724668 I -88 0.828350721086 I -92 0.849551991603 I -149 0.804471454456 L - -pH -7.70 diff --git a/train_model/shifts/R146_bmr4964.tab b/train_model/shifts/R146_bmr4964.tab deleted file mode 100644 index eb51486..0000000 --- a/train_model/shifts/R146_bmr4964.tab +++ /dev/null @@ -1,1393 +0,0 @@ -DATA SEQUENCE AQVINTFDGVADYLQTYHKLPDNYITKSEAQALGWVASKGNLADVAPGKSIGGDIFSNREGKLPGKSGRTWREADINYTSGFRNSDRILYSSDWLIYKTTDHYQTFTKIR - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 A CA 51.860 -1 A HA 4.080 -1 A HB 1.500 -1 A CB 19.460 -2 Q CA 55.760 -2 Q HA 4.420 -2 Q CB 29.660 -2 Q HB2 2.020 -2 Q HB3 1.980 -2 Q CG 30.660 -2 Q HG2 2.320 -2 Q HG3 2.350 -2 Q NE2 116.500 -2 Q HE21 7.570 -2 Q HE22 6.930 -2 Q C 175.260 -3 V N 122.490 -3 V H 8.300 -3 V CA 62.060 -3 V HA 3.880 -3 V CB 32.660 -3 V HB 1.850 -3 V HG1 0.740 -3 V HG2 0.840 -3 V CG1 20.460 -3 V CG2 20.060 -3 V C 175.160 -4 I N 126.690 -4 I H 7.860 -4 I CA 60.660 -4 I HA 4.280 -4 I CB 37.960 -4 I HB 1.720 -4 I HG2 0.820 -4 I CG2 16.760 -4 I CG1 26.560 -4 I HG12 1.010 -4 I HG13 1.500 -4 I HD1 0.880 -4 I CD1 13.660 -4 I C 174.760 -5 N N 123.690 -5 N H 8.070 -5 N CA 52.560 -5 N HA 5.060 -5 N CB 38.560 -5 N HB2 3.840 -5 N HB3 1.950 -5 N ND2 112.000 -5 N HD21 6.500 -5 N HD22 6.650 -5 N C 174.560 -6 T N 107.590 -6 T H 7.200 -6 T CA 58.960 -6 T HA 4.650 -6 T CB 71.260 -6 T HB 4.810 -6 T HG2 1.410 -6 T CG2 21.860 -6 T C 175.660 -7 F N 120.190 -7 F H 8.940 -7 F CA 64.560 -7 F HA 4.080 -7 F CB 38.960 -7 F HB2 3.050 -7 F HB3 3.050 -7 F HD1 7.340 -7 F HD2 7.340 -7 F HE1 7.430 -7 F HE2 7.430 -7 F CD1 132.460 -7 F CD2 132.460 -7 F CE1 132.060 -7 F CE2 132.060 -7 F CZ 130.460 -7 F HZ 7.290 -7 F C 177.760 -8 D N 113.990 -8 D H 8.660 -8 D CA 57.260 -8 D HA 4.430 -8 D CB 40.660 -8 D HB2 2.550 -8 D HB3 2.740 -8 D C 177.960 -9 G N 106.490 -9 G H 7.920 -9 G CA 46.760 -9 G HA2 3.950 -9 G HA3 3.720 -9 G C 177.360 -10 V N 123.090 -10 V H 8.930 -10 V CA 67.460 -10 V HA 3.580 -10 V CB 31.160 -10 V HB 1.970 -10 V HG1 0.700 -10 V HG2 1.160 -10 V CG1 21.960 -10 V CG2 24.860 -10 V C 177.460 -11 A N 121.590 -11 A H 8.290 -11 A CA 56.460 -11 A HA 4.060 -11 A HB 1.610 -11 A CB 17.860 -11 A C 179.160 -12 D N 115.990 -12 D H 8.160 -12 D CA 57.360 -12 D HA 4.460 -12 D CB 40.260 -12 D HB2 2.710 -12 D HB3 2.880 -12 D C 178.560 -13 Y N 124.390 -13 Y H 8.080 -13 Y CA 62.560 -13 Y HA 4.120 -13 Y CB 39.460 -13 Y HB2 3.280 -13 Y HB3 3.280 -13 Y HD1 7.430 -13 Y HD2 7.430 -13 Y HE1 6.470 -13 Y HE2 6.470 -13 Y CD1 134.060 -13 Y CD2 134.060 -13 Y CE1 118.560 -13 Y CE2 118.560 -13 Y C 178.660 -14 L N 119.890 -14 L H 9.130 -14 L CA 58.360 -14 L HA 3.940 -14 L CB 43.060 -14 L HB2 2.160 -14 L HB3 1.170 -14 L CG 26.660 -14 L HG 1.570 -14 L HD1 0.420 -14 L HD2 0.140 -14 L CD1 26.360 -14 L CD2 21.260 -14 L C 179.860 -15 Q N 115.190 -15 Q H 8.030 -15 Q CA 59.360 -15 Q HA 3.780 -15 Q CB 29.160 -15 Q HB2 2.080 -15 Q HB3 2.170 -15 Q CG 34.960 -15 Q HG2 2.310 -15 Q HG3 2.620 -15 Q NE2 115.600 -15 Q HE21 7.410 -15 Q HE22 7.030 -15 Q C 176.360 -16 T N 113.590 -16 T H 7.610 -16 T CA 65.660 -16 T HA 3.570 -16 T CB 69.360 -16 T HB 3.370 -16 T HG2 0.120 -16 T HG1 5.170 -16 T CG2 19.760 -16 T C 174.960 -17 Y N 116.590 -17 Y H 8.450 -17 Y CA 58.660 -17 Y HA 4.250 -17 Y CB 38.560 -17 Y HB2 2.210 -17 Y HB3 2.840 -17 Y HD1 6.260 -17 Y HD2 6.260 -17 Y HE1 6.560 -17 Y HE2 6.560 -17 Y CD1 132.760 -17 Y CD2 132.760 -17 Y CE1 118.060 -17 Y CE2 118.060 -17 Y C 175.460 -18 H N 114.690 -18 H H 8.080 -18 H CA 54.860 -18 H HA 3.600 -18 H CB 25.060 -18 H HB2 3.190 -18 H HB3 3.130 -18 H CD2 117.260 -18 H CE1 135.360 -18 H HD2 6.120 -18 H HE1 8.110 -18 H C 172.560 -19 K N 110.790 -19 K H 7.450 -19 K CA 54.860 -19 K HA 4.540 -19 K CB 33.560 -19 K HB2 1.960 -19 K HB3 2.170 -19 K CG 21.760 -19 K HG2 1.290 -19 K HG3 1.350 -19 K CD 29.260 -19 K HD2 1.740 -19 K HD3 1.740 -19 K CE 41.760 -19 K HE2 3.080 -19 K HE3 3.080 -19 K C 173.560 -20 L N 117.590 -20 L H 8.340 -20 L CA 53.160 -20 L HA 4.290 -20 L CB 41.060 -20 L HB2 1.690 -20 L HB3 1.310 -20 L CG 26.560 -20 L HG 1.500 -20 L HD1 0.600 -20 L HD2 0.110 -20 L CD1 25.460 -20 L CD2 22.360 -21 P CD 49.260 -21 P CA 62.660 -21 P HA 3.980 -21 P CB 31.460 -21 P HB2 1.350 -21 P HB3 2.150 -21 P CG 26.360 -21 P HG2 2.230 -21 P HG3 1.250 -21 P HD2 3.530 -21 P HD3 3.340 -21 P C 176.360 -22 D N 118.090 -22 D H 8.510 -22 D CA 56.560 -22 D HA 4.460 -22 D CB 40.360 -22 D HB2 2.740 -22 D HB3 2.790 -22 D C 175.460 -23 N N 112.090 -23 N H 8.440 -23 N CA 53.760 -23 N HA 4.530 -23 N CB 36.360 -23 N HB2 3.170 -23 N HB3 2.430 -23 N ND2 118.900 -23 N HD21 7.100 -23 N HD22 6.450 -23 N C 172.060 -24 Y N 119.190 -24 Y H 7.330 -24 Y CA 58.960 -24 Y HA 5.360 -24 Y CB 41.060 -24 Y HB2 2.720 -24 Y HB3 2.590 -24 Y HD1 6.830 -24 Y HD2 6.830 -24 Y HE1 7.210 -24 Y HE2 7.210 -24 Y CD1 132.360 -24 Y CD2 132.360 -24 Y CE1 118.260 -24 Y CE2 118.260 -24 Y C 175.960 -25 I N 118.390 -25 I H 9.040 -25 I CA 59.260 -25 I HA 4.860 -25 I CB 41.660 -25 I HB 1.900 -25 I HG2 0.750 -25 I CG2 17.360 -25 I CG1 24.860 -25 I HG12 0.900 -25 I HG13 1.390 -25 I HD1 0.470 -25 I CD1 13.560 -25 I C 173.960 -26 T N 112.990 -26 T H 8.540 -26 T CA 61.860 -26 T HA 4.440 -26 T CB 71.560 -26 T HB 5.030 -26 T HG2 1.340 -26 T CG2 21.460 -26 T C 176.260 -27 K N 121.190 -27 K H 10.240 -27 K CA 61.660 -27 K HA 3.920 -27 K CB 32.160 -27 K HB2 2.040 -27 K HB3 2.040 -27 K CG 27.360 -27 K HG2 1.540 -27 K HG3 1.830 -27 K CD 29.360 -27 K HD2 1.830 -27 K HD3 1.830 -27 K CE 41.660 -27 K HE2 3.070 -27 K HE3 3.070 -27 K C 179.760 -28 S N 113.890 -28 S H 9.170 -28 S CA 61.860 -28 S HA 4.380 -28 S CB 62.760 -28 S HB2 4.000 -28 S HB3 3.960 -28 S C 178.260 -29 E N 124.390 -29 E H 7.660 -29 E CA 59.260 -29 E HA 4.070 -29 E CB 29.860 -29 E HB2 2.400 -29 E HB3 1.950 -29 E CG 37.360 -29 E HG2 2.360 -29 E HG3 2.260 -29 E C 175.260 -30 A N 121.990 -30 A H 8.780 -30 A CA 55.560 -30 A HA 3.880 -30 A HB 1.180 -30 A CB 17.860 -30 A C 181.060 -31 Q N 120.190 -31 Q H 9.290 -31 Q CA 59.660 -31 Q HA 4.630 -31 Q CB 28.460 -31 Q HB2 2.500 -31 Q HB3 2.350 -31 Q CG 35.060 -31 Q HG2 2.550 -31 Q HG3 2.980 -31 Q NE2 114.500 -31 Q HE21 7.280 -31 Q HE22 6.890 -31 Q C 180.460 -32 A N 123.490 -32 A H 7.940 -32 A CA 54.760 -32 A HA 4.280 -32 A HB 1.630 -32 A CB 17.560 -32 A C 179.060 -33 L N 116.590 -33 L H 7.380 -33 L CA 55.260 -33 L HA 4.420 -33 L CB 42.160 -33 L HB2 1.940 -33 L HB3 1.650 -33 L CG 25.960 -33 L HG 1.900 -33 L HD1 0.850 -33 L HD2 0.930 -33 L CD1 25.760 -33 L CD2 22.060 -33 L C 176.760 -34 G N 103.790 -34 G H 7.780 -34 G CA 44.360 -34 G HA2 4.550 -34 G HA3 3.750 -34 G C 175.060 -35 W N 123.090 -35 W H 8.310 -35 W CA 57.460 -35 W HA 4.630 -35 W CB 28.460 -35 W HB2 2.640 -35 W HB3 2.850 -35 W CD1 127.360 -35 W CE3 121.060 -35 W CE2 138.360 -35 W NE1 132.400 -35 W HD1 7.160 -35 W HE3 7.420 -35 W CZ3 120.560 -35 W CZ2 113.860 -35 W HE1 9.820 -35 W HZ3 7.110 -35 W CH2 124.260 -35 W HZ2 7.430 -35 W HH2 7.230 -35 W C 175.260 -36 V N 133.090 -36 V H 8.750 -36 V CA 61.160 -36 V HA 3.620 -36 V CB 33.960 -36 V HB 1.580 -36 V HG1 0.820 -36 V HG2 0.850 -36 V CG1 20.660 -36 V CG2 20.160 -36 V C 176.160 -37 A N 130.290 -37 A H 7.960 -37 A CA 55.760 -37 A HA 3.750 -37 A HB 1.190 -37 A CB 17.860 -38 S CA 60.360 -38 S HA 3.880 -38 S CB 62.860 -38 S HB2 3.680 -38 S HB3 3.730 -38 S C 175.260 -39 K N 119.290 -39 K H 7.780 -39 K CA 56.060 -39 K HA 4.520 -39 K CB 33.260 -39 K HB2 1.710 -39 K HB3 1.920 -39 K CG 25.160 -39 K HG2 1.380 -39 K HG3 1.380 -39 K CD 28.560 -39 K HD2 1.580 -39 K HD3 1.630 -39 K CE 41.760 -39 K HE2 2.980 -39 K HE3 2.980 -39 K C 178.060 -40 G N 107.490 -40 G H 7.620 -40 G CA 46.960 -40 G HA2 3.620 -40 G HA3 2.440 -40 G C 175.960 -41 N N 113.990 -41 N H 7.480 -41 N CA 53.460 -41 N HA 4.880 -41 N CB 39.160 -41 N HB2 3.510 -41 N HB3 2.400 -41 N ND2 112.800 -41 N HD21 8.070 -41 N HD22 6.690 -41 N C 177.560 -42 L N 122.190 -42 L H 7.960 -42 L CA 59.160 -42 L HA 3.830 -42 L CB 39.760 -42 L HB2 0.880 -42 L HB3 2.140 -42 L CG 25.360 -42 L HG 1.410 -42 L HD1 0.090 -42 L HD2 0.160 -42 L CD1 26.560 -42 L CD2 22.460 -42 L C 176.760 -43 A N 116.790 -43 A H 8.140 -43 A CA 53.860 -43 A HA 4.180 -43 A HB 1.570 -43 A CB 18.160 -43 A C 178.260 -44 D N 114.390 -44 D H 7.260 -44 D CA 56.260 -44 D HA 4.530 -44 D CB 41.360 -44 D HB2 2.780 -44 D HB3 2.810 -44 D C 177.860 -45 V N 110.090 -45 V H 7.240 -45 V CA 61.560 -45 V HA 4.450 -45 V CB 31.660 -45 V HB 2.410 -45 V HG1 0.860 -45 V HG2 0.900 -45 V CG1 17.360 -45 V CG2 21.560 -45 V C 175.660 -46 A N 125.390 -46 A H 8.440 -46 A CA 49.460 -46 A HA 4.690 -46 A HB 1.020 -46 A CB 17.860 -47 P CD 49.760 -47 P CA 64.560 -47 P HA 4.400 -47 P CB 31.160 -47 P HB2 1.890 -47 P HB3 2.370 -47 P CG 27.360 -47 P HG2 2.020 -47 P HG3 2.020 -47 P HD2 3.470 -47 P HD3 3.250 -47 P C 178.960 -48 G N 111.790 -48 G H 8.600 -48 G CA 45.460 -48 G HA2 4.070 -48 G HA3 3.710 -48 G C 174.860 -49 K N 119.490 -49 K H 7.860 -49 K CA 53.260 -49 K HA 5.150 -49 K CB 32.760 -49 K HB2 1.920 -49 K HB3 1.420 -49 K CG 24.560 -49 K HG2 1.060 -49 K HG3 1.070 -49 K CD 27.960 -49 K HD2 1.180 -49 K HD3 1.390 -49 K CE 42.160 -49 K HE2 2.880 -49 K HE3 2.880 -49 K C 175.860 -50 S N 113.490 -50 S H 8.090 -50 S CA 57.160 -50 S HA 4.460 -50 S CB 67.860 -50 S HB2 2.750 -50 S HB3 3.490 -50 S HG 5.480 -50 S C 171.660 -51 I N 123.790 -51 I H 8.490 -51 I CA 58.460 -51 I HA 4.870 -51 I CB 36.360 -51 I HB 1.480 -51 I HG2 0.790 -51 I CG2 18.960 -51 I CG1 27.360 -51 I HG12 0.760 -51 I HG13 0.590 -51 I HD1 -0.470 -51 I CD1 9.860 -51 I C 176.760 -52 G N 113.690 -52 G H 9.160 -52 G CA 47.560 -52 G HA2 4.830 -52 G HA3 4.070 -52 G C 172.160 -53 G N 107.090 -53 G H 9.760 -53 G CA 44.060 -53 G HA2 4.390 -53 G HA3 3.990 -53 G C 175.260 -54 D N 121.790 -54 D H 8.780 -54 D CA 55.260 -54 D HA 4.830 -54 D CB 42.360 -54 D HB2 2.880 -54 D HB3 2.750 -54 D C 175.260 -55 I N 118.390 -55 I H 8.280 -55 I CA 61.260 -55 I HA 4.280 -55 I CB 38.260 -55 I HB 1.830 -55 I HG2 0.860 -55 I CG2 16.960 -55 I CG1 27.960 -55 I HG12 1.740 -55 I HG13 1.240 -55 I HD1 0.890 -55 I CD1 11.560 -55 I C 176.160 -56 F N 131.290 -56 F H 9.130 -56 F CA 55.660 -56 F HA 4.880 -56 F CB 40.960 -56 F HB2 2.720 -56 F HB3 2.490 -56 F HD1 6.800 -56 F HD2 6.800 -56 F HE1 6.580 -56 F HE2 6.580 -56 F CD1 131.660 -56 F CD2 131.660 -56 F CE1 131.760 -56 F CE2 131.760 -56 F CZ 128.360 -56 F HZ 7.200 -57 S CA 60.360 -57 S HA 4.410 -57 S CB 62.560 -57 S HB2 4.080 -57 S HB3 3.900 -57 S C 174.660 -58 N N 116.890 -58 N H 6.180 -58 N CA 53.060 -58 N HA 3.920 -58 N CB 37.160 -58 N HB2 1.650 -58 N HB3 3.190 -58 N ND2 115.500 -58 N HD21 7.650 -58 N HD22 7.030 -59 R CA 58.960 -59 R HA 3.840 -59 R CB 29.660 -59 R HB2 1.680 -59 R HB3 1.680 -59 R CG 26.560 -59 R HG2 1.480 -59 R HG3 1.480 -59 R CD 42.760 -59 R HD2 3.120 -59 R HD3 3.120 -59 R C 177.360 -60 E N 115.090 -60 E H 8.120 -60 E CA 56.860 -60 E HA 4.290 -60 E CB 29.360 -60 E HB2 2.020 -60 E HB3 2.220 -60 E CG 37.460 -60 E HG2 2.240 -60 E HG3 2.290 -60 E C 176.960 -61 G N 106.890 -61 G H 7.580 -61 G CA 46.360 -61 G HA2 3.830 -61 G HA3 3.600 -61 G C 174.460 -62 K N 117.390 -62 K H 7.880 -62 K CA 57.960 -62 K HA 3.940 -62 K CB 32.760 -62 K HB2 1.680 -62 K HB3 1.810 -62 K CG 25.960 -62 K HG2 1.410 -62 K HG3 1.410 -62 K CD 29.060 -62 K HD2 1.830 -62 K HD3 1.830 -62 K CE 42.460 -62 K HE2 3.010 -62 K HE3 3.090 -62 K C 177.260 -63 L N 118.190 -63 L H 7.480 -63 L CA 50.860 -63 L HA 3.840 -63 L CB 38.260 -63 L HB2 -0.020 -63 L HB3 -0.510 -63 L CG 24.460 -63 L HG -0.310 -63 L HD1 -1.030 -63 L HD2 -1.090 -63 L CD1 24.060 -63 L CD2 21.060 -64 P CD 49.460 -64 P CA 63.560 -64 P HA 4.290 -64 P CB 31.560 -64 P HB2 1.910 -64 P HB3 2.310 -64 P CG 27.360 -64 P HG2 2.240 -64 P HG3 2.240 -64 P HD2 2.950 -64 P HD3 3.360 -64 P C 177.860 -65 G N 114.590 -65 G H 8.690 -65 G CA 43.760 -65 G HA2 4.730 -65 G HA3 3.720 -65 G C 173.260 -66 K N 120.690 -66 K H 8.220 -66 K CA 56.160 -66 K HA 4.370 -66 K CB 35.160 -66 K HB2 1.450 -66 K HB3 1.830 -66 K CG 23.960 -66 K HG2 1.360 -66 K HG3 1.360 -66 K CD 29.360 -66 K HD2 1.530 -66 K HD3 1.580 -66 K CE 41.660 -66 K HE2 2.960 -66 K HE3 2.960 -67 S CA 58.360 -67 S HA 4.260 -67 S CB 60.360 -67 S HB2 3.870 -67 S HB3 3.870 -67 S C 174.460 -68 G CA 45.260 -68 G HA2 4.200 -68 G HA3 3.670 -68 G C 173.360 -69 R N 121.590 -69 R H 8.060 -69 R CA 55.760 -69 R HA 4.210 -69 R CB 31.660 -69 R HB2 1.620 -69 R HB3 1.940 -69 R CG 27.160 -69 R HG2 0.630 -69 R HG3 1.060 -69 R CD 43.060 -69 R HD2 2.800 -69 R HD3 3.070 -69 R NE 88.600 -69 R HE 8.470 -69 R CZ 160.260 -69 R C 176.260 -70 T N 122.590 -70 T H 8.180 -70 T CA 60.660 -70 T HA 4.470 -70 T CB 71.560 -70 T HB 3.900 -70 T HG2 1.160 -70 T CG2 20.360 -70 T C 173.060 -71 W N 124.590 -71 W H 9.150 -71 W CA 56.660 -71 W HA 4.680 -71 W CB 32.260 -71 W HB2 3.360 -71 W HB3 2.960 -71 W CD1 126.260 -71 W CE3 120.860 -71 W CE2 139.360 -71 W NE1 129.800 -71 W HD1 7.090 -71 W HE3 7.080 -71 W CZ3 122.060 -71 W CZ2 114.560 -71 W HE1 8.850 -71 W HZ3 6.940 -71 W CH2 125.060 -71 W HZ2 7.450 -71 W HH2 6.980 -71 W C 174.360 -72 R N 121.590 -72 R H 8.610 -72 R CA 54.460 -72 R HA 5.080 -72 R CB 34.160 -72 R HB2 0.240 -72 R HB3 1.210 -72 R CG 29.260 -72 R HG2 1.260 -72 R HG3 1.260 -72 R CD 43.060 -72 R HD2 2.820 -72 R HD3 3.080 -72 R NE 92.400 -72 R HE 7.110 -72 R CZ 159.360 -72 R C 173.260 -73 E N 114.090 -73 E H 8.170 -73 E CA 52.860 -73 E HA 6.190 -73 E CB 35.960 -73 E HB2 2.230 -73 E HB3 2.030 -73 E CG 34.360 -73 E HG2 2.600 -73 E HG3 2.160 -73 E C 174.660 -74 A N 119.590 -74 A H 9.050 -74 A CA 52.460 -74 A HA 5.230 -74 A HB 1.240 -74 A CB 21.960 -74 A C 176.160 -75 D N 123.590 -75 D H 9.660 -75 D CA 55.260 -75 D HA 4.890 -75 D CB 40.360 -75 D HB2 3.420 -75 D HB3 2.490 -75 D C 176.160 -76 I N 126.690 -76 I H 7.750 -76 I CA 56.060 -76 I HA 4.260 -76 I CB 38.560 -76 I HB 0.920 -76 I HG2 -0.290 -76 I CG2 14.660 -76 I CG1 25.160 -76 I HG12 1.030 -76 I HG13 1.430 -76 I HD1 0.310 -76 I CD1 8.160 -76 I C 173.660 -77 N N 115.390 -77 N H 8.760 -77 N CA 54.660 -77 N HA 4.130 -77 N CB 36.060 -77 N HB2 3.090 -77 N HB3 3.330 -77 N ND2 120.300 -77 N HD21 8.630 -77 N HD22 6.320 -77 N C 173.360 -78 Y N 121.790 -78 Y H 8.980 -78 Y CA 60.260 -78 Y HA 4.320 -78 Y CB 38.060 -78 Y HB2 3.110 -78 Y HB3 3.110 -78 Y HD1 7.200 -78 Y HD2 7.200 -78 Y HE1 6.520 -78 Y HE2 6.520 -78 Y CD1 133.460 -78 Y CD2 133.460 -78 Y CE1 117.060 -78 Y CE2 117.060 -78 Y C 175.260 -79 T N 119.890 -79 T H 8.030 -79 T CA 63.160 -79 T HA 3.910 -79 T CB 70.160 -79 T HB 3.850 -79 T HG2 1.000 -79 T CG2 21.260 -79 T C 172.660 -80 S N 113.190 -80 S H 7.220 -80 S CA 58.360 -80 S HA 4.400 -80 S CB 64.460 -80 S HB2 3.710 -80 S HB3 3.720 -80 S C 172.960 -81 G N 107.790 -81 G H 8.770 -81 G CA 44.460 -81 G HA2 4.560 -81 G HA3 4.010 -81 G C 177.260 -82 F N 122.590 -82 F H 8.910 -82 F CA 59.860 -82 F HA 4.530 -82 F CB 39.160 -82 F HB2 3.090 -82 F HB3 3.490 -82 F HD1 7.600 -82 F HD2 7.600 -82 F HE1 7.460 -82 F HE2 7.460 -82 F CD1 131.760 -82 F CD2 131.760 -82 F CE1 131.760 -82 F CE2 131.760 -82 F CZ 129.760 -82 F HZ 7.260 -82 F C 175.960 -83 R N 118.190 -83 R H 7.960 -83 R CA 58.060 -83 R HA 4.360 -83 R CB 31.060 -83 R HB2 1.870 -83 R HB3 2.370 -83 R CG 26.860 -83 R HG2 1.410 -83 R HG3 1.870 -83 R CD 44.160 -83 R HD2 3.220 -83 R HD3 3.610 -83 R NE 88.200 -83 R HE 9.660 -83 R CZ 161.360 -83 R C 176.660 -84 N N 121.990 -84 N H 8.950 -84 N CA 51.860 -84 N HA 4.990 -84 N CB 38.760 -84 N HB2 3.760 -84 N HB3 3.210 -84 N ND2 117.900 -84 N HD21 7.860 -84 N HD22 8.330 -84 N C 177.160 -85 S N 113.190 -85 S H 8.300 -85 S CA 58.960 -85 S HA 4.400 -85 S CB 64.460 -85 S HB2 3.850 -85 S HB3 3.850 -85 S C 173.260 -86 D N 122.490 -86 D H 7.680 -86 D CA 54.260 -86 D HA 5.620 -86 D CB 41.960 -86 D HB2 3.220 -86 D HB3 2.270 -86 D C 178.160 -87 R N 123.890 -87 R H 9.440 -87 R CA 53.260 -87 R HA 5.600 -87 R CB 33.060 -87 R HB2 1.600 -87 R HB3 1.600 -87 R CG 24.660 -87 R HG2 1.220 -87 R HG3 0.940 -87 R CD 43.560 -87 R HD2 3.050 -87 R HD3 3.470 -87 R NE 92.200 -87 R HE 7.370 -87 R CZ 159.160 -87 R C 175.060 -88 I N 123.290 -88 I H 9.470 -88 I CA 59.560 -88 I HA 5.390 -88 I CB 41.760 -88 I HB 1.770 -88 I HG2 1.110 -88 I CG2 17.360 -88 I CG1 29.960 -88 I HG12 1.420 -88 I HG13 2.120 -88 I HD1 1.090 -88 I CD1 14.760 -88 I C 172.160 -89 L N 130.290 -89 L H 9.400 -89 L CA 51.160 -89 L HA 5.820 -89 L CB 42.560 -89 L HB2 1.650 -89 L HB3 1.530 -89 L CG 27.960 -89 L HG 1.470 -89 L HD1 0.400 -89 L HD2 0.740 -89 L CD1 23.560 -89 L CD2 23.960 -89 L C 175.360 -90 Y N 118.490 -90 Y H 9.290 -90 Y CA 53.560 -90 Y HA 6.520 -90 Y CB 41.960 -90 Y HB2 2.840 -90 Y HB3 2.970 -90 Y HE1 6.230 -90 Y HE2 6.230 -90 Y CD1 133.560 -90 Y HD1 6.790 -90 Y CE1 117.260 -90 Y CE2 117.260 -90 Y CD2 135.060 -90 Y HD2 6.560 -90 Y C 174.560 -91 S N 121.190 -91 S H 8.860 -91 S CA 56.160 -91 S HA 4.690 -91 S HB2 2.960 -91 S HB3 1.160 -91 S HG 5.400 -91 S C 176.660 -92 S N 113.790 -92 S H 8.030 -92 S CA 59.560 -92 S HA 3.510 -92 S CB 62.460 -92 S HB2 3.900 -92 S HB3 3.660 -92 S C 173.660 -93 D N 115.190 -93 D H 8.000 -93 D CA 52.060 -93 D HA 4.340 -93 D CB 37.560 -93 D HB2 2.410 -93 D HB3 2.990 -93 D C 174.060 -94 W N 115.590 -94 W H 7.170 -94 W CA 58.360 -94 W HA 4.100 -94 W CB 25.060 -94 W HB2 3.380 -94 W HB3 3.430 -94 W CD1 127.460 -94 W CE3 119.560 -94 W CE2 139.860 -94 W NE1 132.300 -94 W HD1 6.860 -94 W HE3 7.190 -94 W CZ3 121.260 -94 W CZ2 114.560 -94 W HE1 9.590 -94 W HZ3 6.790 -94 W CH2 122.760 -94 W HZ2 7.380 -94 W HH2 6.890 -94 W C 176.060 -95 L N 119.590 -95 L H 8.130 -95 L CA 55.560 -95 L HA 4.700 -95 L CB 43.060 -95 L HB2 2.070 -95 L HB3 1.640 -95 L CG 27.360 -95 L HG 1.630 -95 L HD1 1.030 -95 L HD2 0.930 -95 L CD1 23.160 -95 L CD2 24.560 -95 L C 178.060 -96 I N 118.590 -96 I H 8.780 -96 I CA 61.260 -96 I HA 5.640 -96 I CB 39.460 -96 I HB 1.840 -96 I HG2 1.150 -96 I CG2 18.760 -96 I CG1 26.660 -96 I HG12 1.360 -96 I HG13 1.800 -96 I HD1 1.040 -96 I CD1 13.360 -96 I C 174.760 -97 Y N 129.190 -97 Y H 10.330 -97 Y CA 56.360 -97 Y HA 5.500 -97 Y CB 44.460 -97 Y HB2 2.930 -97 Y HB3 2.790 -97 Y HD1 6.990 -97 Y HD2 6.990 -97 Y HE1 6.890 -97 Y HE2 6.890 -97 Y CD1 132.760 -97 Y CD2 132.760 -97 Y CE1 117.760 -97 Y CE2 117.760 -97 Y C 174.060 -98 K N 116.590 -98 K H 9.550 -98 K CA 53.960 -98 K HA 5.750 -98 K CB 38.060 -98 K HB2 1.650 -98 K HB3 1.410 -98 K CG 23.260 -98 K HG2 1.150 -98 K HG3 0.960 -98 K CD 28.860 -98 K HD2 0.810 -98 K HD3 0.400 -98 K CE 41.360 -98 K HE2 2.130 -98 K HE3 2.260 -98 K C 174.460 -99 T N 115.790 -99 T H 8.800 -99 T CA 59.560 -99 T HA 4.950 -99 T CB 70.060 -99 T HB 3.860 -99 T HG2 0.950 -99 T HG1 4.990 -99 T CG2 19.160 -99 T C 172.060 -100 T N 116.990 -100 T H 9.020 -100 T CA 60.560 -100 T HA 5.360 -100 T CB 69.260 -100 T HB 4.730 -100 T HG2 1.110 -100 T HG1 4.960 -100 T CG2 17.560 -100 T C 174.860 -101 D N 123.090 -101 D H 8.410 -101 D CA 51.760 -101 D HA 4.840 -101 D CB 39.960 -101 D HB2 2.340 -101 D HB3 3.000 -101 D C 176.460 -102 H N 118.390 -102 H H 8.800 -102 H CA 58.960 -102 H HA 3.080 -102 H CB 27.860 -102 H HB2 3.850 -102 H HB3 2.630 -102 H CD2 120.360 -102 H CE1 137.160 -102 H HD2 6.640 -102 H HE1 8.310 -102 H C 173.660 -103 Y N 106.890 -103 Y H 7.460 -103 Y CA 58.360 -103 Y HA 3.280 -103 Y CB 35.060 -103 Y HB2 3.510 -103 Y HB3 3.480 -103 Y HD1 6.650 -103 Y HD2 6.650 -103 Y HE1 6.490 -103 Y HE2 6.490 -103 Y CD1 132.860 -103 Y CD2 132.860 -103 Y CE1 118.160 -103 Y CE2 118.160 -103 Y C 174.260 -104 Q N 119.890 -104 Q H 7.350 -104 Q CA 58.460 -104 Q HA 4.170 -104 Q CB 28.160 -104 Q HB2 1.970 -104 Q HB3 2.040 -104 Q CG 34.160 -104 Q HG2 2.370 -104 Q HG3 2.500 -104 Q NE2 116.400 -104 Q HE21 7.550 -104 Q HE22 6.880 -104 Q C 177.260 -105 T N 114.490 -105 T H 9.880 -105 T CA 60.660 -105 T HA 4.580 -105 T CB 72.560 -105 T HB 4.060 -105 T HG2 1.160 -105 T CG2 21.760 -105 T C 172.960 -106 F N 117.690 -106 F H 8.630 -106 F CA 56.160 -106 F HA 5.760 -106 F CB 44.360 -106 F HB2 2.710 -106 F HB3 2.910 -106 F HD1 6.830 -106 F HD2 6.830 -106 F HE1 6.960 -106 F HE2 6.960 -106 F CD1 131.760 -106 F CD2 131.760 -106 F CE1 130.360 -106 F CE2 130.360 -106 F CZ 128.360 -106 F HZ 7.200 -106 F C 176.260 -107 T N 116.090 -107 T H 9.090 -107 T CA 61.260 -107 T HA 4.700 -107 T CB 72.060 -107 T HB 3.750 -107 T HG2 1.170 -107 T CG2 20.960 -107 T C 172.960 -108 K N 130.190 -108 K H 8.960 -108 K CA 58.060 -108 K HA 3.210 -108 K CB 33.060 -108 K HB2 1.180 -108 K HB3 1.630 -108 K CG 24.860 -108 K HG2 1.060 -108 K HG3 0.810 -108 K CD 29.360 -108 K HD2 1.540 -108 K HD3 1.670 -108 K CE 41.960 -108 K HE2 3.010 -108 K HE3 3.010 -108 K C 176.360 -109 I N 122.090 -109 I H 8.970 -109 I CA 62.360 -109 I HA 4.530 -109 I CB 39.460 -109 I HB 1.870 -109 I HG2 0.800 -109 I CG2 17.560 -109 I CG1 26.860 -109 I HG12 0.820 -109 I HG13 1.330 -109 I CD1 13.160 -109 I HD1 0.820 -109 I C 175.960 -110 R N 127.090 -110 R H 8.210 -110 R CA 56.860 -110 R HA 4.330 -110 R CB 32.960 -110 R HB2 1.760 -110 R HB3 2.030 -110 R CG 27.360 -110 R HG2 1.560 -110 R HG3 1.490 -110 R CD 42.860 -110 R HD2 3.240 -110 R HD3 3.640 -110 R NE 88.000 -110 R HE 7.130 -110 R CZ 159.960 - -S2 -1 0.614491662572 A -2 0.629206451551 Q -3 0.666651307264 V -4 0.718523092388 I -5 0.790678012018 N -6 0.863934227764 T -7 0.902065632406 F -8 0.907527490702 D -9 0.898705600192 G -10 0.901221776953 V -11 0.904087535933 A -12 0.910732928792 D -13 0.904899261999 Y -14 0.898771927527 L -15 0.877804762369 Q -16 0.868169779205 T -17 0.860349099348 Y -18 0.868650833531 H -19 0.854900574196 K -20 0.831076310851 L -21 0.813577160815 P -22 0.815717099544 D -23 0.841110627709 N -24 0.853973773544 Y -25 0.876161425407 I -26 0.881877846566 T -27 0.899256918795 K -28 0.896018996538 S -29 0.899850480374 E -30 0.895933524503 A -31 0.883254139409 Q -32 0.846383183414 A -33 0.796221519559 L -34 0.776922046161 G -35 0.776275025381 W -36 0.809552073287 V -37 0.81775118002 A -38 0.839138280136 S -39 0.841498217757 K -40 0.862327675682 G -41 0.849348051194 N -42 0.854894618796 L -43 0.847274714448 A -44 0.858137132739 D -45 0.82062619824 V -46 0.767338598183 A -47 0.748337533271 P -48 0.769109420919 G -49 0.830345858325 K -50 0.862322272364 S -51 0.87292816563 I -52 0.861762290091 G -53 0.812770645196 G -54 0.776611629258 D -55 0.749044913856 I -56 0.779720387482 F -57 0.815274634839 S -58 0.848750017952 N -59 0.833770942185 R -60 0.796607172123 E -61 0.791025316425 G -62 0.799931819383 K -63 0.832575597129 L -64 0.803693317106 P -65 0.778009585257 G -66 0.693742979744 K -67 0.646013848003 S -68 0.635695238819 G -69 0.681032512176 R -70 0.766295081424 T -71 0.833878023115 W -72 0.902176989086 R -73 0.922249710932 E -74 0.913975511529 A -75 0.901140314926 D -76 0.889497616336 I -77 0.875988203593 N -78 0.847365893228 Y -79 0.832924828046 T -80 0.815398867914 S -81 0.812631089516 G -82 0.788817043671 F -83 0.768595540619 R -84 0.779756613237 N -85 0.819614327959 S -86 0.887334702306 D -87 0.924660599961 R -88 0.945021889453 I -89 0.947313744852 L -90 0.938648713126 Y -91 0.900090630484 S -92 0.86514812465 S -93 0.83232097125 D -94 0.841830621833 W -95 0.863828981497 L -96 0.905298878576 I -97 0.926309420186 Y -98 0.932483308975 K -99 0.906800854464 T -100 0.889861804964 T -101 0.885535873734 D -102 0.902649617853 H -103 0.90620973135 Y -104 0.894547523488 Q -105 0.879404124768 T -106 0.875687209325 F -107 0.861324682192 T -108 0.828675581789 K -109 0.732494655622 I -110 0.690260041382 R - -pH -100.00 diff --git a/train_model/shifts/R147_bmr15722.tab b/train_model/shifts/R147_bmr15722.tab deleted file mode 100644 index 503324b..0000000 --- a/train_model/shifts/R147_bmr15722.tab +++ /dev/null @@ -1,1001 +0,0 @@ -DATA SEQUENCE GNEKLKEKENNDSSDKATVIPNFNTTMQGSLLDDSRDYYSFEVKEEGEVNIELDKKDEFGVTWTLHPESNINDITYGQVDGNKVSNKVKLRPGKYYLLVYKYSGSGNYELRVNK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -873 G H 8.380 -873 G C 175.060 -873 G CA 45.030 -873 G N 109.480 -874 N H 8.180 -874 N HA 4.970 -874 N HB2 2.630 -874 N HB3 2.630 -874 N C 176.160 -874 N CA 52.960 -874 N CB 38.930 -874 N N 119.030 -875 E H 8.290 -875 E CA 56.480 -875 E CB 29.510 -875 E N 121.460 -876 K HA 4.900 -876 K HB2 1.550 -876 K HB3 1.550 -876 K HD2 1.390 -876 K HD3 1.390 -876 K HE2 2.490 -876 K HE3 2.490 -876 K HG2 1.140 -876 K HG3 1.140 -876 K CA 55.080 -876 K CB 34.030 -876 K CD 29.430 -876 K CE 42.010 -876 K CG 25.320 -877 L H 8.590 -877 L HA 4.600 -877 L HB2 1.640 -877 L HB3 1.480 -877 L HG 0.840 -877 L C 175.120 -877 L CA 53.550 -877 L CB 44.720 -877 L N 124.930 -878 K H 8.280 -878 K HA 4.910 -878 K HB2 1.900 -878 K HB3 1.900 -878 K HD2 1.530 -878 K HD3 1.530 -878 K HG2 1.350 -878 K HG3 1.350 -878 K C 176.660 -878 K CA 55.420 -878 K CB 34.470 -878 K CD 29.120 -878 K CG 25.150 -878 K N 121.960 -879 E H 7.830 -879 E HA 4.280 -879 E HB2 2.730 -879 E HB3 2.610 -879 E HG2 1.940 -879 E HG3 1.940 -879 E C 173.520 -879 E CA 56.430 -879 E CB 28.100 -879 E CG 33.680 -879 E N 117.860 -880 K H 7.330 -880 K HA 4.630 -880 K HB2 1.660 -880 K HB3 1.660 -880 K HD2 1.540 -880 K HD3 1.540 -880 K HE2 2.600 -880 K HE3 2.600 -880 K HG2 1.300 -880 K HG3 1.300 -880 K C 175.960 -880 K CA 54.420 -880 K CB 33.580 -880 K CD 28.990 -880 K CE 42.150 -880 K CG 24.320 -880 K N 121.760 -881 E H 8.490 -881 E HA 4.690 -881 E HG2 1.630 -881 E HG3 1.630 -881 E C 175.820 -881 E CA 53.790 -881 E CB 27.690 -881 E N 124.260 -882 N H 7.680 -882 N HA 5.100 -882 N HB2 2.730 -882 N HB3 2.650 -882 N C 174.630 -882 N CA 54.490 -882 N CB 40.590 -882 N N 122.260 -883 N H 7.770 -883 N HA 5.220 -883 N HB2 2.830 -883 N HB3 3.710 -883 N C 176.990 -883 N CA 51.310 -883 N CB 38.220 -883 N N 125.380 -884 D H 8.370 -884 D HA 4.380 -884 D HB2 2.880 -884 D HB3 2.880 -884 D C 174.170 -884 D CA 56.180 -884 D CB 39.670 -884 D N 117.700 -885 S H 7.220 -885 S HA 4.360 -885 S HB2 3.490 -885 S HB3 3.730 -885 S CA 56.030 -885 S CB 65.210 -885 S N 110.640 -886 S H 8.040 -886 S HB2 2.400 -886 S HB3 2.400 -886 S CA 61.880 -886 S CB 60.520 -886 S N 118.220 -887 D H 8.260 -887 D HA 4.180 -887 D HB2 2.450 -887 D HB3 2.450 -887 D C 175.780 -887 D CA 54.970 -887 D CB 39.130 -888 K H 7.200 -888 K HA 4.410 -888 K HB2 1.140 -888 K HB3 1.140 -888 K HD2 1.500 -888 K HD3 1.500 -888 K HE2 2.420 -888 K HE3 2.420 -888 K HG2 1.060 -888 K HG3 1.060 -888 K C 174.830 -888 K CA 54.550 -888 K CB 32.490 -888 K CD 28.740 -888 K CE 42.190 -888 K CG 24.780 -888 K N 120.380 -889 A H 6.850 -889 A HA 3.850 -889 A HB 1.240 -889 A C 178.010 -889 A CA 52.520 -889 A CB 19.440 -889 A N 120.960 -890 T H 9.150 -890 T HA 4.400 -890 T HB 3.980 -890 T HG2 1.330 -890 T C 173.900 -890 T CA 63.000 -890 T CB 69.900 -890 T CG2 24.050 -890 T N 121.360 -891 V H 8.730 -891 V HA 3.980 -891 V HB 1.850 -891 V HG1 0.640 -891 V HG2 0.880 -891 V CA 63.490 -891 V CB 32.570 -891 V CG1 22.290 -891 V CG2 22.290 -891 V N 130.860 -892 I H 9.070 -892 I HA 4.530 -892 I HB 2.040 -892 I HG12 1.330 -892 I HG13 1.330 -892 I HG2 0.480 -892 I CA 58.840 -892 I CB 37.960 -892 I N 129.260 -893 P HA 4.710 -893 P HB2 2.170 -893 P HB3 1.850 -893 P HD2 3.500 -893 P HD3 3.500 -893 P C 175.790 -893 P CA 64.530 -893 P CB 32.480 -893 P CD 50.940 -893 P CG 27.220 -894 N H 6.890 -894 N HA 4.470 -894 N HB2 2.190 -894 N HB3 2.190 -894 N C 174.450 -894 N CA 51.600 -894 N CB 40.400 -894 N N 110.210 -895 F H 8.330 -895 F HA 4.740 -895 F HB2 2.750 -895 F HB3 2.750 -895 F C 175.770 -895 F CA 57.800 -895 F N 117.120 -896 N H 9.000 -896 N HA 4.720 -896 N HB2 2.640 -896 N HB3 2.830 -896 N C 174.540 -896 N CA 53.610 -896 N CB 38.500 -896 N N 117.420 -897 T H 7.710 -897 T HA 4.510 -897 T HB 3.630 -897 T HG2 1.030 -897 T C 176.270 -897 T CA 62.250 -897 T CB 71.400 -897 T CG2 21.620 -897 T N 114.920 -898 T H 8.940 -898 T HA 4.320 -898 T HB 3.850 -898 T HG2 0.930 -898 T CA 62.820 -898 T CB 69.840 -898 T CG2 21.820 -898 T N 125.160 -899 M H 9.230 -899 M HA 5.300 -899 M HB2 1.760 -899 M HB3 1.760 -899 M HE 1.360 -899 M HG2 2.330 -899 M HG3 2.330 -900 Q H 9.010 -900 Q HA 4.580 -900 Q HB2 2.130 -900 Q HB3 1.950 -900 Q C 174.650 -900 Q CA 54.920 -900 Q CB 31.400 -900 Q CG 34.480 -901 G H 7.630 -901 G HA2 4.530 -901 G HA3 4.530 -901 G C 171.060 -901 G CA 43.950 -901 G N 109.560 -902 S H 8.850 -902 S HA 4.800 -902 S HB2 3.460 -902 S HB3 3.830 -902 S C 175.900 -902 S CA 57.240 -902 S CB 67.010 -902 S N 112.760 -903 L H 8.920 -903 L HA 4.860 -903 L HB2 1.660 -903 L HB3 1.660 -903 L HD1 0.450 -903 L HD2 0.450 -903 L HG 0.690 -903 L C 176.380 -903 L CA 54.080 -903 L CB 43.890 -903 L CD1 29.440 -903 L CD2 28.500 -903 L CG 25.560 -903 L N 129.250 -904 L H 10.000 -904 L HA 4.700 -904 L HB2 1.390 -904 L HB3 1.390 -904 L CA 53.320 -904 L CB 41.610 -904 L N 127.650 -906 D HA 4.340 -906 D HB2 2.730 -906 D HB3 2.500 -906 D C 175.870 -906 D CA 54.830 -906 D CB 40.310 -907 D H 7.620 -907 D HA 4.790 -907 D HB2 3.020 -907 D HB3 2.430 -907 D C 172.970 -907 D CA 53.870 -907 D CB 40.440 -907 D N 122.200 -908 S H 8.640 -908 S HA 4.510 -908 S HB2 3.980 -908 S HB3 3.700 -908 S C 174.750 -908 S CA 58.130 -908 S CB 65.220 -908 S N 118.310 -909 R H 7.610 -909 R HA 5.020 -909 R HB2 1.660 -909 R HB3 1.500 -909 R HD2 3.090 -909 R HD3 3.090 -909 R HG2 2.500 -909 R HG3 2.500 -909 R C 174.760 -909 R CA 54.830 -909 R CB 33.940 -909 R CD 43.600 -909 R CG 26.800 -909 R N 119.250 -910 D H 9.660 -910 D HA 4.680 -910 D HB2 2.770 -910 D HB3 2.300 -910 D CA 52.730 -910 D CB 43.240 -910 D N 127.310 -911 Y H 8.630 -911 Y HA 5.140 -911 Y HB2 2.910 -911 Y HB3 2.380 -911 Y HD1 6.440 -911 Y HE1 6.800 -911 Y CA 59.030 -911 Y CB 39.330 -912 Y H 9.420 -912 Y HA 5.880 -912 Y HB2 3.090 -912 Y HB3 2.780 -912 Y HD1 6.790 -912 Y HE1 6.960 -912 Y C 176.080 -912 Y CA 56.210 -912 Y CB 42.890 -912 Y N 117.910 -913 S H 8.860 -913 S HA 5.640 -913 S HB2 3.410 -913 S HB3 3.310 -913 S C 172.160 -913 S CA 55.890 -913 S CB 66.890 -913 S N 115.840 -914 F H 8.240 -914 F HA 4.980 -914 F HB2 3.060 -914 F HB3 2.890 -914 F HD1 6.490 -914 F HE1 6.750 -914 F C 172.240 -914 F CA 56.220 -914 F N 114.500 -915 E H 8.290 -915 E HA 5.030 -915 E HB2 1.720 -915 E HB3 1.720 -915 E HG2 1.970 -915 E HG3 1.970 -915 E C 175.470 -915 E CA 54.380 -915 E CB 32.810 -915 E CG 36.410 -915 E N 119.270 -916 V H 9.090 -916 V HA 4.660 -916 V HB 2.240 -916 V HG1 1.320 -916 V HG2 1.080 -916 V CA 61.720 -916 V CB 33.850 -916 V N 124.150 -917 K HA 4.370 -917 K HB2 1.790 -917 K HB3 1.790 -917 K HD2 1.540 -917 K HD3 1.540 -917 K HE2 2.850 -917 K HE3 2.850 -917 K HG2 1.310 -917 K HG3 1.310 -917 K CA 56.680 -917 K CB 33.320 -917 K CD 28.370 -917 K CG 24.730 -918 E H 7.460 -918 E HA 4.430 -918 E HB2 1.850 -918 E HB3 1.700 -918 E C 174.530 -918 E CA 54.410 -918 E CB 32.280 -918 E CG 35.500 -918 E N 118.200 -919 E H 8.810 -919 E HA 4.500 -919 E HB2 1.920 -919 E HB3 1.920 -919 E HG2 1.950 -919 E HG3 1.950 -919 E C 176.400 -919 E CA 55.880 -919 E CB 30.250 -919 E CG 35.610 -919 E N 124.070 -920 G H 7.990 -920 G HA2 4.070 -920 G HA3 3.900 -920 G C 171.400 -920 G CA 44.910 -920 G N 110.910 -921 E H 8.550 -921 E HA 4.460 -921 E HB2 1.680 -921 E HB3 1.680 -921 E HG2 1.780 -921 E HG3 1.780 -921 E C 175.930 -921 E CA 56.360 -921 E CB 31.260 -921 E CG 37.640 -921 E N 120.990 -922 V H 8.760 -922 V HA 4.450 -922 V HB 1.630 -922 V HG1 0.550 -922 V HG2 0.360 -922 V C 173.600 -922 V CA 59.970 -922 V CB 34.130 -922 V CG1 20.730 -922 V CG2 20.360 -922 V N 123.150 -923 N H 8.740 -923 N HA 5.030 -923 N HB2 2.550 -923 N HB3 2.390 -923 N C 173.980 -923 N CA 51.940 -923 N CB 41.140 -923 N N 123.170 -924 I H 8.470 -924 I HA 4.090 -924 I HB 1.280 -924 I HG2 0.300 -924 I C 173.980 -924 I CA 61.070 -924 I CB 38.480 -924 I CD1 14.690 -924 I CG2 16.710 -924 I N 126.340 -925 E H 8.460 -925 E HA 4.660 -925 E HB2 1.700 -925 E HB3 1.700 -925 E HG2 1.940 -925 E HG3 1.940 -925 E C 173.080 -925 E CA 55.140 -925 E CB 33.770 -925 E CG 36.470 -925 E N 125.030 -926 L H 8.570 -926 L HA 5.180 -926 L HB2 1.290 -926 L HB3 1.290 -926 L HD1 0.550 -926 L HD2 0.380 -926 L HG 2.120 -926 L C 174.130 -926 L CA 53.460 -926 L CB 44.730 -926 L CD1 26.080 -926 L CD2 26.080 -926 L CG 29.780 -926 L N 129.340 -927 D H 9.460 -927 D HA 4.180 -927 D HB2 2.560 -927 D HB3 2.370 -927 D C 173.250 -927 D CA 52.920 -927 D N 127.890 -928 K H 8.830 -928 K HA 4.200 -928 K HB2 1.920 -928 K HB3 1.920 -928 K HD2 2.160 -928 K HD3 2.160 -928 K HE2 2.660 -928 K HE3 2.660 -928 K HG2 1.520 -928 K HG3 1.520 -928 K C 176.700 -928 K CA 57.490 -928 K CB 36.090 -928 K CD 31.840 -928 K CE 41.670 -928 K CG 30.450 -928 K N 124.960 -929 K H 8.290 -929 K HA 4.310 -929 K HB2 1.900 -929 K HB3 1.360 -929 K HD2 1.550 -929 K HD3 1.550 -929 K HE2 2.510 -929 K HE3 2.510 -929 K HG2 1.180 -929 K HG3 1.180 -929 K C 174.850 -929 K CA 54.550 -929 K CB 30.840 -929 K CD 26.970 -929 K CE 41.530 -929 K CG 23.560 -929 K N 122.780 -930 D H 7.560 -930 D HA 4.800 -930 D HB2 2.930 -930 D HB3 2.690 -930 D C 174.330 -930 D CA 52.250 -930 D CB 46.720 -930 D N 116.010 -931 E H 8.730 -931 E HA 4.480 -931 E HB2 1.900 -931 E HB3 1.900 -931 E HG2 2.200 -931 E HG3 2.200 -931 E CA 56.230 -931 E CB 28.350 -931 E CG 34.820 -931 E N 120.000 -932 F H 7.530 -932 F HA 4.650 -932 F HB2 3.310 -932 F HB3 3.310 -932 F HD1 7.030 -932 F C 178.720 -932 F CA 54.800 -932 F CB 37.570 -933 G H 7.770 -933 G HA2 3.620 -933 G HA3 3.620 -933 G CA 46.030 -933 G N 109.300 -934 V H 7.060 -934 V HA 4.460 -934 V HB 0.630 -934 V HG1 0.230 -934 V C 171.820 -934 V CA 57.640 -934 V CB 32.580 -934 V CG1 22.270 -934 V CG2 19.120 -935 T H 8.200 -935 T HA 4.250 -935 T HB 3.900 -935 T HG2 0.560 -935 T C 170.040 -935 T CA 58.620 -935 T CB 68.320 -935 T CG2 18.810 -935 T N 121.220 -936 W H 7.940 -936 W HA 6.200 -936 W HB2 2.880 -936 W HB3 3.150 -936 W HD1 6.530 -936 W HE3 6.830 -936 W C 175.530 -936 W CA 53.850 -936 W CB 33.450 -936 W N 114.580 -937 T H 9.360 -937 T CA 61.420 -937 T CB 71.280 -937 T N 111.120 -938 L HA 5.530 -938 L HB2 1.680 -938 L HB3 1.260 -938 L HD1 0.930 -938 L HD2 0.640 -938 L HG 1.560 -938 L C 174.570 -938 L CA 53.170 -938 L CB 47.000 -938 L CD1 25.040 -938 L CD2 25.040 -938 L CG 27.680 -939 H H 9.560 -939 H CA 53.430 -939 H CB 31.970 -939 H N 126.340 -940 P HA 4.640 -940 P HB2 2.300 -940 P HB3 2.140 -940 P CA 62.230 -940 P CB 31.440 -940 P CD 50.140 -941 E H 7.470 -941 E HA 3.830 -941 E HB2 1.630 -941 E HB3 1.630 -941 E HG2 2.080 -941 E HG3 1.990 -941 E CG 34.830 -942 S H 7.900 -942 S HA 3.990 -942 S HB2 3.800 -942 S HB3 3.800 -942 S C 175.110 -942 S CB 63.000 -943 N H 7.030 -943 N HA 4.590 -943 N HB2 2.900 -943 N HB3 2.900 -943 N CA 53.290 -943 N CB 38.110 -943 N N 117.230 -944 I H 8.470 -944 I HA 4.080 -944 I HB 1.690 -944 I HD1 0.430 -944 I HG12 0.640 -944 I HG13 0.640 -944 I C 175.050 -944 I CB 38.270 -944 I CD1 17.860 -944 I CG1 27.750 -944 I CG2 19.610 -945 N H 7.810 -945 N HA 4.470 -945 N HB2 2.650 -945 N HB3 2.650 -945 N C 176.200 -945 N CA 53.900 -945 N N 115.710 -946 D H 7.850 -946 D CA 54.030 -946 D CB 41.360 -946 D N 122.670 -948 I HA 3.640 -948 I C 173.040 -948 I CB 37.240 -948 I CD1 15.340 -948 I CG2 19.990 -949 T H 7.970 -949 T CA 55.980 -949 T N 115.860 -950 Y HA 5.360 -950 Y C 173.360 -950 Y CB 41.060 -951 G H 6.660 -951 G C 171.300 -951 G CA 45.490 -951 G N 104.410 -952 Q H 7.930 -952 Q HA 4.500 -952 Q HB2 2.000 -952 Q HB3 2.000 -952 Q HG2 2.130 -952 Q HG3 2.130 -952 Q C 175.650 -952 Q CA 54.130 -952 Q CB 29.870 -952 Q CG 33.450 -952 Q N 122.580 -953 V H 8.720 -953 V HA 4.090 -953 V HB 1.940 -953 V HG1 0.940 -953 V HG2 0.940 -953 V C 172.220 -953 V CA 63.580 -953 V CB 32.140 -953 V CG1 21.630 -953 V CG2 21.630 -953 V N 126.930 -954 D H 8.880 -954 D HA 4.700 -954 D HB2 2.370 -954 D HB3 2.370 -954 D C 176.240 -954 D CA 53.280 -954 D CB 41.440 -954 D N 129.580 -955 G H 8.850 -955 G C 173.730 -955 G CA 47.200 -955 G N 115.740 -956 N H 8.740 -956 N HA 4.700 -956 N HB2 2.870 -956 N HB3 2.660 -956 N C 173.120 -956 N CA 53.440 -956 N CB 38.450 -956 N N 125.580 -957 K H 7.830 -957 K HA 5.140 -957 K HB2 1.890 -957 K HB3 1.680 -957 K HG2 1.380 -957 K HG3 1.380 -957 K C 176.000 -957 K CA 54.320 -957 K CB 35.310 -957 K CD 28.840 -957 K CE 46.130 -957 K CG 24.720 -957 K N 119.530 -958 V H 9.370 -958 V HA 4.730 -958 V HB 2.160 -958 V HG1 0.850 -958 V HG2 0.600 -958 V C 178.410 -958 V CA 61.530 -958 V CB 32.840 -958 V CG1 21.780 -958 V CG2 21.780 -958 V N 123.500 -959 S H 9.150 -959 S HA 6.440 -959 S HB2 3.990 -959 S HB3 3.790 -959 S C 174.570 -959 S CA 57.730 -959 S CB 68.280 -959 S N 124.670 -960 N H 8.940 -960 N HA 4.700 -960 N HB2 3.110 -960 N HB3 2.360 -960 N C 173.090 -960 N CA 53.110 -960 N CB 41.630 -961 K H 8.450 -961 K HA 5.380 -961 K HB2 1.550 -961 K HB3 1.550 -961 K HG2 1.150 -961 K HG3 1.150 -961 K C 175.370 -961 K CA 54.740 -961 K CD 29.250 -961 K CE 41.860 -961 K CG 24.520 -961 K N 119.440 -962 V H 8.680 -962 V HA 4.420 -962 V HB 1.880 -962 V HG1 0.720 -962 V HG2 0.570 -962 V C 172.070 -962 V CA 59.480 -962 V CB 34.950 -962 V CG1 20.760 -962 V CG2 18.530 -962 V N 121.300 -963 K H 8.490 -963 K HA 4.310 -963 K HB2 1.670 -963 K HB3 1.520 -963 K HE2 2.740 -963 K HE3 2.740 -963 K HG2 1.010 -963 K HG3 1.010 -963 K C 175.010 -963 K CA 56.090 -963 K CB 31.910 -963 K CD 29.050 -963 K CE 41.560 -963 K CG 25.210 -963 K N 128.380 -964 L H 8.120 -964 L HA 4.710 -964 L HB2 1.360 -964 L HB3 1.140 -964 L HD1 0.100 -964 L HD2 0.100 -964 L HG 0.370 -964 L C 175.710 -964 L CA 52.890 -964 L CB 44.630 -964 L CD1 22.660 -964 L CD2 22.660 -964 L CG 25.270 -964 L N 126.550 -965 R H 7.870 -965 R C 174.390 -965 R CA 54.090 -965 R CB 28.660 -965 R N 118.660 -966 P HA 4.040 -966 P HB2 2.040 -966 P HB3 1.760 -966 P C 175.670 -966 P CA 63.890 -966 P CB 31.670 -966 P CD 50.160 -966 P CG 27.880 -967 G H 8.540 -967 G HA2 4.040 -967 G HA3 3.700 -967 G C 175.480 -967 G CA 44.160 -967 G N 110.890 -968 K H 8.000 -968 K HA 4.660 -968 K HB2 1.300 -968 K HB3 1.300 -968 K HD2 0.950 -968 K HD3 0.950 -968 K HE2 2.300 -968 K HE3 2.300 -968 K HG2 0.540 -968 K HG3 0.540 -968 K C 174.340 -968 K CA 54.900 -968 K CB 33.530 -968 K CD 29.240 -968 K CE 41.770 -968 K CG 25.220 -968 K N 120.390 -969 Y H 8.280 -969 Y HA 4.480 -969 Y HB2 2.330 -969 Y HD1 6.580 -969 Y HE1 6.820 -969 Y C 173.530 -969 Y CA 56.950 -969 Y CB 42.370 -969 Y N 122.760 -970 Y H 9.180 -970 Y HA 5.380 -970 Y HB2 2.930 -970 Y HB3 2.640 -970 Y C 174.150 -970 Y CA 56.700 -970 Y CB 41.610 -970 Y N 116.510 -971 L H 9.460 -971 L HA 5.280 -971 L HB2 1.670 -971 L HB3 1.270 -971 L C 174.030 -971 L CA 52.950 -971 L CB 46.070 -971 L CD1 25.900 -971 L CD2 25.900 -971 L CG 27.060 -971 L N 127.060 -972 L H 9.380 -972 L HA 4.410 -972 L HB2 2.280 -972 L HB3 2.280 -972 L HD2 0.460 -972 L HG 1.310 -972 L C 174.700 -972 L CA 53.610 -972 L CD1 25.240 -972 L CD2 25.240 -972 L CG 26.920 -972 L N 128.760 -973 V H 8.750 -973 V HA 4.540 -973 V HB 2.210 -973 V HG1 0.760 -973 V HG2 0.100 -973 V C 174.570 -973 V CA 61.460 -973 V CB 32.150 -973 V CG1 21.630 -973 V CG2 21.640 -973 V N 128.430 -974 Y H 8.580 -974 Y HA 5.520 -974 Y HB2 3.130 -974 Y HB3 2.520 -974 Y C 171.990 -974 Y CA 55.080 -974 Y N 123.660 -975 K H 8.030 -975 K HA 5.260 -975 K HB2 1.920 -975 K HB3 1.670 -975 K HG2 1.330 -975 K HG3 1.330 -975 K C 175.000 -975 K CA 52.490 -975 K CB 36.400 -975 K CD 29.670 -975 K CG 23.530 -975 K N 115.890 -976 Y H 8.200 -976 Y HA 4.880 -976 Y HB2 3.260 -976 Y HB3 2.630 -976 Y C 175.540 -976 Y CA 55.420 -976 Y CB 39.580 -976 Y N 116.680 -977 S H 7.340 -977 S HA 4.510 -977 S HB2 3.860 -977 S HB3 3.860 -977 S C 174.060 -977 S CA 58.690 -977 S CB 64.350 -977 S N 116.920 -978 G H 8.670 -978 G HA2 4.210 -978 G HA3 3.810 -978 G C 173.040 -978 G CA 45.840 -978 G N 110.220 -979 S H 7.910 -979 S HA 4.260 -979 S HB2 3.710 -979 S HB3 3.550 -979 S C 170.650 -979 S CA 58.840 -979 S CB 68.420 -979 S N 115.320 -980 G H 5.900 -980 G HA2 3.230 -980 G HA3 2.950 -980 G C 169.810 -980 G CA 45.370 -980 G N 105.970 -981 N H 9.320 -981 N HA 4.990 -981 N HB2 2.650 -981 N HB3 2.550 -981 N C 174.030 -981 N CA 52.480 -981 N CB 41.410 -981 N N 119.330 -982 Y H 8.530 -982 Y HA 5.460 -982 Y HB2 2.910 -982 Y HB3 2.760 -982 Y HD1 6.450 -982 Y HE2 6.630 -982 Y CA 56.770 -982 Y CB 41.680 -982 Y N 115.460 -983 E H 8.890 -983 E HA 5.200 -983 E HB2 1.790 -983 E HB3 1.790 -983 E HG2 2.130 -983 E CG 37.560 -984 L H 9.280 -984 L HA 5.200 -984 L HB2 1.330 -984 L HB3 0.940 -984 L CD1 22.500 -984 L CD2 22.500 -984 L CG 26.080 -985 R H 8.840 -985 R HA 4.480 -985 R HB2 1.600 -985 R HB3 1.600 -985 R CD 43.040 -985 R CG 27.470 -986 V H 8.190 -986 V HA 5.100 -986 V HB 1.400 -986 V HG2 0.010 -986 V CG1 20.030 -986 V CG2 20.030 -987 N H 8.300 -987 N HA 5.110 -987 N HB2 2.300 -987 N HB3 2.300 -988 K H 8.180 - -S2 - -pH -7.50 diff --git a/train_model/shifts/R148_bmr6122.tab b/train_model/shifts/R148_bmr6122.tab deleted file mode 100644 index 45a7dd3..0000000 --- a/train_model/shifts/R148_bmr6122.tab +++ /dev/null @@ -1,1005 +0,0 @@ -DATA SEQUENCE LEQKKANIYKGKITRIEPSLEAAFVDYGAERHGFLPLKEIAREYFPANYSAHGRPNIKDVLREGQEVIVQIDKEERGNKGAALTTFISLAGS - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -34 L CA 55.610 -34 L CB 42.300 -34 L CD1 24.890 -34 L CD2 23.620 -34 L CG 27.140 -34 L HA 4.360 -34 L HB2 1.680 -34 L HB3 1.680 -34 L HD1 0.970 -34 L HD2 0.920 -34 L HG 1.660 -34 L H 8.320 -34 L N 122.970 -35 E CA 56.760 -35 E CB 30.280 -35 E CG 36.370 -35 E HA 4.300 -35 E HB2 2.080 -35 E HB3 2.010 -35 E HG2 2.300 -35 E HG3 2.300 -35 E H 8.370 -35 E N 121.520 -36 Q CA 56.110 -36 Q CB 29.470 -36 Q CG 33.910 -36 Q HA 4.360 -36 Q HB2 2.150 -36 Q HB3 2.040 -36 Q HE21 7.550 -36 Q HE22 6.900 -36 Q HG2 2.400 -36 Q HG3 2.400 -36 Q H 8.360 -36 Q N 121.540 -36 Q NE2 112.350 -37 K CA 56.270 -37 K CB 33.030 -37 K CD 29.280 -37 K CE 42.230 -37 K CG 24.860 -37 K HA 4.350 -37 K HE2 3.060 -37 K HE3 3.060 -37 K HG2 1.490 -37 K HG3 1.490 -37 K H 8.350 -37 K N 122.520 -38 K C 176.310 -38 K CA 56.430 -38 K CB 33.080 -38 K CD 29.170 -38 K CE 42.250 -38 K CG 24.850 -38 K HA 4.340 -38 K HB2 1.890 -38 K HB3 1.820 -38 K HD2 1.730 -38 K HD3 1.730 -38 K HE2 3.050 -38 K HE3 3.050 -38 K HG2 1.490 -38 K HG3 1.490 -38 K H 8.350 -38 K N 122.420 -39 A C 177.200 -39 A CA 52.340 -39 A CB 19.530 -39 A HA 4.370 -39 A HB 1.420 -39 A H 8.290 -39 A N 124.590 -40 N C 173.570 -40 N CA 53.220 -40 N CG 176.890 -40 N HA 4.630 -40 N HB2 2.710 -40 N HB3 2.830 -40 N HD21 7.500 -40 N HD22 7.050 -40 N H 8.290 -40 N N 117.990 -40 N ND2 112.150 -41 I C 174.980 -41 I CA 60.120 -41 I CB 40.410 -41 I CD1 14.220 -41 I CG1 27.460 -41 I CG2 18.280 -41 I HA 4.720 -41 I HB 1.540 -41 I HD1 0.810 -41 I HG12 0.890 -41 I HG13 1.500 -41 I HG2 0.780 -41 I H 7.380 -41 I N 118.260 -42 Y C 174.710 -42 Y CA 56.710 -42 Y CB 43.000 -42 Y CD1 133.570 -42 Y CE1 118.040 -42 Y HA 4.910 -42 Y HB2 2.430 -42 Y HB3 3.300 -42 Y HD1 7.090 -42 Y HE1 6.870 -42 Y H 9.220 -42 Y N 122.890 -43 K C 176.340 -43 K CA 56.060 -43 K CB 32.670 -43 K CD 29.370 -43 K CE 41.940 -43 K CG 25.240 -43 K HA 4.850 -43 K HB2 1.890 -43 K HB3 1.730 -43 K HD2 1.730 -43 K HD3 1.730 -43 K HE2 2.980 -43 K HE3 2.980 -43 K HG2 1.470 -43 K HG3 1.380 -43 K H 8.740 -43 K N 122.010 -44 G C 171.780 -44 G CA 44.170 -44 G HA2 5.010 -44 G HA3 3.160 -44 G H 9.050 -44 G N 111.620 -45 K C 176.330 -45 K CA 54.010 -45 K CB 36.110 -45 K CD 29.350 -45 K CE 42.130 -45 K CG 24.830 -45 K HA 5.260 -45 K HB2 1.660 -45 K HB3 1.660 -45 K HD2 1.710 -45 K HD3 1.710 -45 K HE2 3.020 -45 K HE3 3.020 -45 K HG2 1.370 -45 K HG3 1.310 -45 K H 8.110 -45 K N 118.680 -46 I CA 60.350 -46 I CB 35.850 -46 I CD1 12.160 -46 I CG1 27.280 -46 I CG2 18.420 -46 I HA 4.290 -46 I HB 2.390 -46 I HD1 0.540 -46 I HG12 1.530 -46 I HG13 1.330 -46 I HG2 0.780 -46 I H 8.820 -46 I N 123.460 -47 T CA 62.090 -47 T CB 68.760 -47 T CG2 23.610 -47 T HA 4.520 -47 T HB 4.220 -47 T HG2 1.020 -47 T H 9.220 -47 T N 123.230 -48 R C 174.080 -48 R CA 55.720 -48 R CB 33.730 -48 R CD 43.450 -48 R CG 27.540 -48 R HA 4.750 -48 R HB2 2.000 -48 R HB3 1.880 -48 R HD2 3.250 -48 R HD3 3.070 -48 R HE 7.380 -48 R HG2 1.670 -48 R HG3 1.590 -48 R H 7.400 -48 R N 119.790 -49 I C 174.650 -49 I CA 61.220 -49 I CB 39.260 -49 I CD1 14.030 -49 I CG1 28.480 -49 I CG2 19.340 -49 I HA 4.270 -49 I HB 1.820 -49 I HD1 0.690 -49 I HG12 1.460 -49 I HG13 0.820 -49 I HG2 0.710 -49 I H 9.370 -49 I N 126.330 -50 E CA 51.970 -50 E CB 31.160 -50 E CG 35.500 -50 E HA 5.340 -50 E HB2 2.210 -50 E HB3 1.870 -50 E HG2 2.350 -50 E HG3 2.350 -50 E H 8.830 -50 E N 127.450 -51 P CA 65.480 -51 P CB 32.300 -51 P CD 51.430 -51 P CG 28.020 -51 P HA 4.200 -51 P HB2 2.550 -51 P HB3 2.190 -51 P HD2 3.900 -51 P HD3 4.110 -51 P HG2 2.340 -51 P HG3 1.890 -51 P N 138.790 -52 S C 175.430 -52 S CA 61.470 -52 S CB 62.480 -52 S HA 4.370 -52 S HB2 4.050 -52 S HB3 4.050 -52 S N 113.440 -53 L C 175.870 -53 L CA 53.740 -53 L CB 43.680 -53 L CD1 25.570 -53 L CD2 22.310 -53 L CG 26.680 -53 L HA 4.650 -53 L HB2 1.710 -53 L HB3 1.860 -53 L HD1 1.110 -53 L HD2 0.970 -53 L HG 1.760 -53 L H 7.300 -53 L N 119.460 -54 E C 174.440 -54 E CA 56.980 -54 E CB 28.140 -54 E CG 36.690 -54 E HA 3.790 -54 E HB2 2.320 -54 E HB3 2.220 -54 E HG2 2.320 -54 E HG3 2.320 -54 E H 7.980 -54 E N 116.160 -55 A C 173.880 -55 A CA 51.240 -55 A CB 25.270 -55 A HA 4.650 -55 A HB 0.570 -55 A H 7.330 -55 A N 117.000 -56 A C 174.530 -56 A CA 48.860 -56 A CB 23.190 -56 A HA 5.000 -56 A HB 1.160 -56 A H 8.170 -56 A N 120.470 -57 F C 176.720 -57 F CA 56.780 -57 F CD1 131.220 -57 F CE1 131.150 -57 F HA 5.610 -57 F HB2 2.940 -57 F HB3 3.000 -57 F HD1 7.120 -57 F HE1 7.350 -57 F H 8.980 -57 F N 118.570 -58 V C 175.430 -58 V CA 60.470 -58 V CB 36.120 -58 V CG1 21.280 -58 V CG2 22.390 -58 V HA 4.660 -58 V HB 1.690 -58 V HG1 0.560 -58 V HG2 0.580 -58 V H 8.990 -58 V N 120.660 -59 D C 176.480 -59 D CA 52.710 -59 D CB 40.880 -59 D HA 5.080 -59 D HB2 2.140 -59 D HB3 2.770 -59 D H 8.980 -59 D N 127.210 -60 Y C 174.600 -60 Y CA 55.270 -60 Y CB 37.980 -60 Y CD1 133.900 -60 Y CE1 116.680 -60 Y HA 5.270 -60 Y HB2 3.130 -60 Y HB3 2.170 -60 Y HD1 6.570 -60 Y HE1 6.380 -60 Y H 9.020 -60 Y N 125.990 -61 G C 174.160 -61 G CA 45.320 -61 G HA2 4.210 -61 G HA3 3.690 -61 G H 8.250 -61 G N 109.710 -62 A C 177.320 -62 A CA 50.270 -62 A HA 4.480 -62 A HB 1.110 -62 A H 6.810 -62 A N 122.790 -63 E C 176.860 -63 E CA 59.230 -63 E CB 29.700 -63 E CG 36.550 -63 E HA 3.930 -63 E HB2 2.040 -63 E HB3 2.040 -63 E HG2 2.320 -63 E HG3 2.240 -63 E H 8.700 -63 E N 120.430 -64 R CA 53.880 -64 R CB 32.130 -64 R CD 43.120 -64 R CG 27.210 -64 R HA 4.530 -64 R HB2 1.620 -64 R HD2 3.080 -64 R HD3 2.990 -64 R HG2 1.580 -64 R H 7.680 -64 R N 114.640 -65 H C 177.370 -65 H CA 55.790 -65 H CB 31.840 -65 H CD2 116.780 -65 H CE1 138.950 -65 H HA 5.090 -65 H HB2 3.110 -65 H HB3 3.330 -65 H HD2 6.940 -65 H HE1 7.850 -65 H H 8.830 -65 H N 124.750 -65 H ND1 239.060 -65 H NE2 171.680 -66 G C 171.750 -66 G CA 44.500 -66 G HA2 5.140 -66 G HA3 3.620 -66 G H 9.800 -66 G N 108.050 -67 F C 172.470 -67 F CA 57.090 -67 F CB 42.270 -67 F CD1 131.540 -67 F CE1 131.110 -67 F CZ 131.510 -67 F HA 4.620 -67 F HB2 2.810 -67 F HB3 2.970 -67 F HD1 6.860 -67 F HE1 7.170 -67 F H 9.130 -67 F HZ 7.220 -67 F N 122.510 -68 L CA 50.240 -68 L CB 45.210 -68 L CD1 23.340 -68 L CD2 25.830 -68 L CG 26.440 -68 L HA 4.990 -68 L HB2 0.650 -68 L HB3 1.680 -68 L HD1 0.610 -68 L HD2 0.320 -68 L HG 1.200 -68 L H 8.890 -68 L N 129.290 -69 P C 177.590 -69 P CA 61.770 -69 P CB 33.060 -69 P CD 51.210 -69 P CG 27.460 -69 P HA 4.430 -69 P HB2 2.010 -69 P HB3 2.570 -69 P HD2 3.890 -69 P HD3 3.820 -69 P HG2 2.180 -69 P HG3 2.180 -69 P N 137.170 -70 L C 179.000 -70 L CA 58.060 -70 L CB 42.510 -70 L CD1 23.370 -70 L CD2 26.260 -70 L CG 26.850 -70 L HA 3.920 -70 L HB2 1.390 -70 L HB3 2.000 -70 L HD1 0.800 -70 L HD2 0.910 -70 L HG 1.630 -70 L H 8.470 -70 L N 123.070 -71 K C 176.850 -71 K CA 58.300 -71 K CB 32.100 -71 K CD 29.390 -71 K CE 42.270 -71 K CG 24.780 -71 K HA 4.310 -71 K HB2 2.080 -71 K HB3 1.880 -71 K HD2 1.840 -71 K HD3 1.790 -71 K HE2 3.100 -71 K HE3 3.100 -71 K HG2 1.550 -71 K HG3 1.550 -71 K H 8.750 -71 K N 115.440 -72 E C 175.840 -72 E CA 54.540 -72 E CB 29.000 -72 E CG 35.430 -72 E HA 4.970 -72 E HB2 3.140 -72 E HB3 1.940 -72 E HG2 2.930 -72 E HG3 2.200 -72 E H 7.890 -72 E N 115.320 -73 I C 173.660 -73 I CA 61.610 -73 I CB 37.490 -73 I CD1 14.020 -73 I CG1 27.220 -73 I CG2 18.030 -73 I HA 3.800 -73 I HB 2.110 -73 I HD1 0.590 -73 I HG12 1.850 -73 I HG13 0.510 -73 I HG2 0.830 -73 I H 7.680 -73 I N 122.710 -74 A CA 52.190 -74 A CB 19.210 -74 A HA 4.100 -74 A HB 1.150 -74 A H 7.840 -74 A N 131.290 -75 R C 178.670 -75 R CA 58.140 -75 R CB 29.530 -75 R CD 42.830 -75 R CG 26.960 -75 R HA 3.380 -75 R HB2 1.780 -75 R HB3 1.700 -75 R HD2 2.980 -75 R HD3 2.980 -75 R HG2 1.570 -75 R HG3 1.570 -75 R H 8.480 -75 R N 119.280 -76 E C 177.000 -76 E CA 59.040 -76 E CB 28.660 -76 E CG 36.250 -76 E HA 4.080 -76 E HB2 1.770 -76 E HB3 1.770 -76 E HG2 1.950 -76 E HG3 1.760 -76 E H 8.900 -76 E N 118.640 -77 Y C 175.500 -77 Y CA 59.640 -77 Y CB 38.010 -77 Y CD1 132.700 -77 Y CE1 117.990 -77 Y HA 4.360 -77 Y HB2 2.720 -77 Y HB3 3.070 -77 Y HD1 7.310 -77 Y HE1 7.010 -77 Y H 7.800 -77 Y N 116.370 -78 F CA 55.310 -78 F CB 36.900 -78 F CD1 130.670 -78 F CE1 131.030 -78 F CZ 129.170 -78 F HA 4.770 -78 F HB2 2.810 -78 F HB3 3.380 -78 F HD1 6.950 -78 F HE1 7.070 -78 F H 7.910 -78 F HZ 7.240 -78 F N 120.010 -79 P C 177.560 -79 P CA 62.900 -79 P CB 32.320 -79 P CD 50.450 -79 P CG 27.830 -79 P HA 4.570 -79 P HB2 2.070 -79 P HB3 2.520 -79 P HD2 3.400 -79 P HD3 4.170 -79 P HG2 2.200 -79 P HG3 2.200 -79 P N 134.810 -80 A C 178.650 -80 A CA 54.160 -80 A CB 18.540 -80 A HA 4.210 -80 A HB 1.470 -80 A H 8.740 -80 A N 125.060 -81 N C 175.110 -81 N CA 53.070 -81 N CB 37.680 -81 N CG 177.740 -81 N HA 4.660 -81 N HB2 2.890 -81 N HB3 2.970 -81 N HD21 7.610 -81 N HD22 6.900 -81 N H 8.530 -81 N N 113.740 -81 N ND2 112.620 -82 Y C 175.940 -82 Y CA 59.300 -82 Y CD1 132.910 -82 Y CE1 118.300 -82 Y HA 4.420 -82 Y HB2 3.030 -82 Y HB3 3.210 -82 Y HD1 7.090 -82 Y HE1 6.730 -82 Y H 7.760 -82 Y N 120.630 -83 S CA 57.730 -83 S CB 63.880 -83 S HA 4.330 -83 S HB2 3.670 -83 S HB3 3.760 -83 S H 8.030 -83 S N 121.300 -84 A C 177.410 -84 A CA 52.560 -84 A CB 19.010 -84 A HA 4.180 -84 A HB 1.280 -84 A H 7.670 -84 A N 126.030 -85 H C 175.650 -85 H CA 56.010 -85 H CB 30.250 -85 H HA 4.660 -85 H HB2 3.070 -85 H HB3 3.200 -85 H HD2 7.100 -85 H H 8.180 -85 H N 118.360 -86 G C 173.700 -86 G CA 44.980 -86 G HA2 4.030 -86 G HA3 3.920 -86 G H 8.210 -86 G N 109.790 -87 R CA 53.990 -87 R CB 30.360 -87 R HA 4.650 -87 R HB2 1.880 -87 R HB3 1.790 -87 R HD2 3.270 -87 R HD3 3.270 -87 R H 8.400 -87 R N 122.960 -88 P C 175.430 -88 P CA 62.910 -88 P CB 32.330 -88 P CD 50.530 -88 P CG 27.150 -88 P HA 4.540 -88 P HB2 2.210 -88 P HB3 1.740 -88 P HD2 3.860 -88 P HD3 3.670 -88 P HG2 2.000 -88 P HG3 2.000 -88 P N 138.090 -89 N C 177.110 -89 N CA 51.940 -89 N CB 40.410 -89 N CG 176.540 -89 N HA 4.970 -89 N HB2 2.830 -89 N HB3 3.000 -89 N HD21 7.720 -89 N HD22 6.820 -89 N H 8.300 -89 N N 119.000 -89 N ND2 112.920 -90 I C 175.220 -90 I CA 64.110 -90 I CB 38.610 -90 I CD1 14.460 -90 I CG1 28.840 -90 I CG2 16.590 -90 I HA 3.790 -90 I HB 1.710 -90 I HD1 0.580 -90 I HG12 1.260 -90 I HG13 1.070 -90 I HG2 0.880 -90 I H 9.560 -90 I N 126.500 -91 K C 177.020 -91 K CA 58.040 -91 K CB 32.080 -91 K CD 29.200 -91 K CE 42.090 -91 K CG 25.430 -91 K HA 4.170 -91 K HB2 1.830 -91 K HB3 1.830 -91 K HD2 1.730 -91 K HD3 1.730 -91 K HE2 3.050 -91 K HE3 3.050 -91 K HG2 1.530 -91 K HG3 1.450 -91 K H 8.290 -91 K N 120.030 -92 D C 176.780 -92 D CA 55.040 -92 D CB 41.920 -92 D HA 4.730 -92 D HB2 2.840 -92 D HB3 2.840 -92 D H 7.830 -92 D N 116.030 -93 V C 173.870 -93 V CA 63.000 -93 V CG1 20.970 -93 V CG2 20.240 -93 V HA 3.840 -93 V HB 1.630 -93 V HG1 0.110 -93 V HG2 0.360 -93 V H 7.180 -93 V N 114.370 -94 L C 175.450 -94 L CA 52.540 -94 L CB 47.010 -94 L CD1 26.540 -94 L CD2 22.400 -94 L CG 26.710 -94 L HA 5.120 -94 L HB2 1.380 -94 L HB3 1.180 -94 L HD1 0.550 -94 L HD2 0.620 -94 L HG 1.400 -94 L H 7.150 -94 L N 116.410 -95 R C 175.820 -95 R CA 53.850 -95 R CB 33.380 -95 R CD 43.320 -95 R CG 26.840 -95 R HA 4.580 -95 R HB2 1.830 -95 R HB3 1.700 -95 R HD2 3.230 -95 R HD3 3.230 -95 R HE 7.230 -95 R HG2 1.580 -95 R HG3 1.580 -95 R H 8.010 -95 R N 116.400 -96 E C 177.800 -96 E CA 59.100 -96 E CB 28.850 -96 E CG 37.120 -96 E HA 3.650 -96 E HB2 1.980 -96 E HB3 1.980 -96 E HG2 2.260 -96 E HG3 2.260 -96 E H 9.040 -96 E N 122.140 -97 G C 173.740 -97 G CA 45.070 -97 G HA2 4.450 -97 G HA3 3.600 -97 G H 9.230 -97 G N 113.050 -98 Q C 175.180 -98 Q CA 56.600 -98 Q CB 30.110 -98 Q CG 33.490 -98 Q HA 4.220 -98 Q HB2 2.290 -98 Q HB3 2.080 -98 Q HE21 7.550 -98 Q HE22 7.330 -98 Q HG2 2.480 -98 Q HG3 2.480 -98 Q H 7.710 -98 Q N 121.470 -98 Q NE2 108.200 -99 E C 176.550 -99 E CA 55.780 -99 E CB 31.540 -99 E CG 37.560 -99 E HA 5.230 -99 E HB2 2.050 -99 E HB3 2.100 -99 E HG2 2.430 -99 E HG3 2.140 -99 E H 8.670 -99 E N 124.440 -100 V C 173.510 -100 V CA 59.000 -100 V CB 35.580 -100 V CG1 21.210 -100 V CG2 19.060 -100 V HA 4.670 -100 V HB 1.430 -100 V HG1 0.320 -100 V HG2 0.380 -100 V H 8.610 -100 V N 116.220 -101 I C 176.560 -101 I CA 60.300 -101 I CB 36.940 -101 I CD1 11.890 -101 I CG1 27.410 -101 I CG2 17.890 -101 I HA 4.910 -101 I HB 1.910 -101 I HD1 0.890 -101 I HG12 1.270 -101 I HG13 1.640 -101 I HG2 0.840 -101 I H 7.290 -101 I N 123.320 -102 V C 173.810 -102 V CA 57.640 -102 V CB 36.510 -102 V CG1 22.830 -102 V CG2 17.730 -102 V HA 5.330 -102 V HB 1.950 -102 V HG1 0.550 -102 V HG2 0.590 -102 V H 9.060 -102 V N 117.050 -103 Q C 175.240 -103 Q CA 53.160 -103 Q CB 33.720 -103 Q CG 34.070 -103 Q HA 5.130 -103 Q HB2 1.960 -103 Q HB3 1.960 -103 Q HE21 7.330 -103 Q HE22 6.980 -103 Q HG2 2.200 -103 Q HG3 2.310 -103 Q H 8.650 -103 Q N 117.700 -103 Q NE2 111.570 -104 I CA 62.530 -104 I CB 37.720 -104 I CD1 12.520 -104 I CG1 27.740 -104 I CG2 17.430 -104 I HA 3.940 -104 I HB 1.950 -104 I HD1 0.790 -104 I HG12 0.980 -104 I HG13 1.530 -104 I HG2 0.850 -104 I H 8.630 -104 I N 122.630 -105 D C 176.130 -105 D CA 54.820 -105 D CB 43.040 -105 D HA 4.820 -105 D HB2 2.310 -105 D HB3 2.550 -105 D H 9.260 -105 D N 130.720 -106 K CA 55.620 -106 K CD 29.140 -106 K CE 42.270 -106 K CG 24.570 -106 K HA 4.540 -106 K HB2 1.830 -106 K HB3 1.920 -106 K HD2 1.730 -106 K HD3 1.730 -106 K HE2 3.050 -106 K HE3 3.050 -106 K HG2 1.480 -106 K HG3 1.480 -106 K H 7.830 -106 K N 116.900 -107 E C 176.500 -107 E CA 56.610 -107 E CB 30.440 -107 E CG 36.360 -107 E HA 4.240 -107 E HB2 2.160 -107 E HB3 2.020 -107 E HG2 2.360 -107 E HG3 2.360 -107 E H 8.630 -108 E CA 57.010 -108 E CB 30.750 -108 E CG 36.390 -108 E HA 4.110 -108 E HB2 2.020 -108 E HB3 2.080 -108 E HG2 2.340 -108 E HG3 2.340 -108 E H 8.690 -108 E N 121.920 -109 R C 176.750 -109 R CA 55.400 -109 R CD 43.430 -109 R CG 26.920 -109 R HA 4.540 -109 R HB2 1.890 -109 R HB3 1.800 -109 R HD2 3.250 -109 R HD3 3.250 -109 R HE 7.290 -109 R HG2 1.680 -109 R H 8.200 -109 R N 122.830 -110 G CA 46.550 -110 G HA2 3.980 -110 G HA3 3.860 -110 G H 8.820 -110 G N 112.570 -111 N C 175.390 -111 N CA 53.140 -111 N CB 38.210 -111 N CG 177.250 -111 N HA 4.690 -111 N HB2 2.870 -111 N HB3 2.870 -111 N HD21 7.540 -111 N HD22 6.880 -111 N ND2 111.930 -112 K C 176.930 -112 K CA 56.240 -112 K CB 33.740 -112 K CD 28.980 -112 K CE 42.170 -112 K CG 24.890 -112 K HA 4.440 -112 K HB2 1.980 -112 K HB3 1.910 -112 K HD2 1.640 -112 K HD3 1.640 -112 K HE2 2.940 -112 K HE3 2.940 -112 K HG2 1.480 -112 K HG3 1.480 -112 K H 8.060 -112 K N 119.360 -113 G C 173.320 -113 G CA 44.520 -113 G HA2 4.330 -113 G HA3 3.950 -113 G H 8.420 -113 G N 107.940 -114 A C 176.520 -114 A CA 52.690 -114 A CB 20.010 -114 A HA 4.270 -114 A HB 1.480 -114 A H 8.450 -114 A N 123.180 -115 A C 177.410 -115 A CA 51.670 -115 A CB 19.960 -115 A HA 4.950 -115 A HB 1.660 -115 A H 8.630 -115 A N 124.150 -116 L C 175.700 -116 L CA 52.980 -116 L CB 46.450 -116 L CD1 26.400 -116 L CD2 22.110 -116 L CG 26.250 -116 L HA 5.160 -116 L HB2 1.510 -116 L HB3 1.090 -116 L HD1 0.550 -116 L HD2 0.190 -116 L HG 1.520 -116 L H 8.950 -116 L N 122.390 -117 T C 173.110 -117 T CA 60.240 -117 T CB 69.220 -117 T CG2 19.800 -117 T HA 4.920 -117 T HB 4.160 -117 T HG2 1.150 -117 T H 8.440 -117 T N 111.360 -118 T C 175.340 -118 T CA 61.930 -118 T CB 70.260 -118 T CG2 21.940 -118 T HA 5.180 -118 T HB 4.480 -118 T HG2 0.970 -118 T H 7.950 -118 T N 113.410 -119 F C 174.960 -119 F CA 58.100 -119 F CB 36.950 -119 F CD1 131.660 -119 F HA 4.690 -119 F HB2 3.080 -119 F HB3 3.080 -119 F HD1 7.370 -119 F H 9.030 -119 F N 127.600 -120 I C 177.060 -120 I CA 60.010 -120 I CD1 11.860 -120 I CG1 26.850 -120 I CG2 18.160 -120 I HA 4.090 -120 I HB 1.920 -120 I HD1 0.710 -120 I HG12 1.340 -120 I HG13 1.410 -120 I HG2 0.860 -120 I H 7.670 -120 I N 121.580 -121 S CA 57.770 -121 S CB 63.900 -121 S HA 4.610 -121 S HB2 3.920 -121 S HB3 3.920 -121 S H 9.050 -121 S N 121.650 -122 L CD1 25.150 -122 L CD2 23.400 -122 L HA 4.470 -122 L HB2 1.640 -122 L HB3 1.640 -122 L HD1 0.940 -122 L HD2 0.870 -122 L H 8.440 -123 A HA 4.380 -123 A HB 1.440 -123 A H 8.270 -124 G HA2 4.020 -124 G HA3 4.020 -124 G H 8.400 -125 S HA 4.330 -125 S HB2 3.910 -125 S HB3 3.910 -125 S H 7.880 - -S2 -38 0.179045266746 K -59 0.817872987907 D -63 0.838212780837 E - -pH -6.50 diff --git a/train_model/shifts/R149_bmr4717.tab b/train_model/shifts/R149_bmr4717.tab deleted file mode 100644 index f309531..0000000 --- a/train_model/shifts/R149_bmr4717.tab +++ /dev/null @@ -1,1668 +0,0 @@ -DATA SEQUENCE MDKPKRKEAVIIMNVAAHHGSELNGELLLNSIQQAGFIFGDMNIYHRHLSPDGSGPALFSLANMVKPGTFDPEMKDFTTPGVTIFMQVPSYGDELQNFKLMLQSAQHIADEVGGVVLDDQRRMMTPQKLREYQDIIREVKDANA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 M CA 54.960 -1 M HA 4.140 -1 M CB 32.860 -1 M HB3 2.180 -1 M CG 30.660 -1 M HG3 2.620 -1 M C 172.180 -2 D N 124.730 -2 D H 8.820 -2 D CA 54.360 -2 D HA 4.670 -2 D CB 41.260 -2 D HB3 2.670 -2 D HB2 2.540 -2 D C 175.480 -3 K N 122.830 -3 K H 8.410 -3 K CA 54.260 -3 K HA 4.600 -3 K CB 32.560 -3 K HB3 1.830 -3 K HB2 1.740 -3 K CG 24.560 -3 K HG3 1.490 -3 K CD 29.060 -3 K HD3 1.730 -3 K CE 39.360 -3 K HE3 3.020 -4 P CA 62.860 -4 P HA 4.440 -4 P CB 32.160 -4 P HB3 2.330 -4 P HB2 1.880 -4 P CG 27.360 -4 P HG3 2.040 -4 P CD 50.560 -4 P HD3 3.840 -4 P HD2 3.630 -4 P C 176.820 -5 K N 122.030 -5 K H 8.440 -5 K CA 55.960 -5 K HA 4.290 -5 K CB 33.460 -5 K HB3 1.800 -5 K HB2 1.730 -5 K CG 25.160 -5 K HG3 1.490 -5 K CD 28.960 -5 K HD3 1.720 -5 K CE 42.160 -5 K HE3 3.020 -5 K C 176.610 -6 R N 124.030 -6 R H 8.790 -6 R CA 56.160 -6 R HA 4.250 -6 R CB 31.060 -6 R HB3 1.810 -6 R HB2 1.740 -6 R CG 27.260 -6 R HG3 1.730 -6 R HG2 1.660 -6 R CD 43.960 -6 R HD3 3.200 -6 R HD2 3.120 -6 R C 174.730 -7 K N 119.930 -7 K H 8.380 -7 K CA 56.260 -7 K HA 4.290 -7 K CB 33.460 -7 K HB3 1.960 -7 K HB2 1.740 -7 K CG 25.560 -7 K HG3 1.520 -7 K HG2 1.380 -7 K CD 29.060 -7 K HD3 1.680 -7 K CE 41.960 -7 K HE3 2.990 -7 K C 175.780 -8 E N 116.230 -8 E H 7.750 -8 E CA 54.660 -8 E HA 5.070 -8 E CB 32.860 -8 E HB3 2.180 -8 E HB2 2.070 -8 E CG 34.960 -8 E HG3 2.170 -8 E C 174.380 -9 A N 120.630 -9 A H 8.950 -9 A CA 51.860 -9 A HA 4.630 -9 A CB 22.860 -9 A HB 1.200 -9 A C 174.780 -10 V N 118.730 -10 V H 8.280 -10 V CA 61.360 -10 V HA 4.850 -10 V CB 33.860 -10 V HB 1.980 -10 V CG1 21.160 -10 V HG1 0.980 -10 V C 175.080 -11 I N 129.330 -11 I H 9.110 -11 I CA 58.360 -11 I HA 4.260 -11 I CB 36.960 -11 I HB 2.100 -11 I CG1 26.860 -11 I HG13 1.510 -11 I HG12 1.160 -11 I CG2 17.060 -11 I HG2 0.510 -11 I CD1 9.960 -11 I HD1 0.670 -11 I C 175.080 -12 I N 127.130 -12 I H 8.430 -12 I CA 60.960 -12 I HA 4.980 -12 I CB 41.860 -12 I HB 1.680 -12 I CG1 28.560 -12 I HG13 1.590 -12 I HG12 0.890 -12 I CG2 18.260 -12 I HG2 0.850 -12 I CD1 13.660 -12 I HD1 0.870 -12 I C 175.480 -13 M N 124.230 -13 M H 9.330 -13 M CA 54.860 -13 M HA 4.730 -13 M CB 36.060 -13 M HB3 1.960 -13 M HB2 1.800 -13 M CG 32.560 -13 M HG3 2.530 -13 M HG2 2.120 -13 M CE 18.360 -13 M HE 1.640 -13 M C 173.150 -14 N N 118.230 -14 N H 9.140 -14 N CA 52.560 -14 N HA 5.770 -14 N CB 43.560 -14 N HB3 2.440 -14 N HB2 2.300 -14 N HD21 7.120 -14 N HD22 6.640 -14 N C 173.980 -15 V N 121.430 -15 V H 9.070 -15 V CA 61.960 -15 V HA 4.800 -15 V CB 32.560 -15 V HB 1.850 -15 V CG2 21.360 -15 V HG2 0.860 -15 V CG1 19.960 -15 V HG1 0.620 -15 V C 173.680 -16 A N 128.030 -16 A H 8.820 -16 A CA 49.760 -16 A HA 5.360 -16 A CB 24.360 -16 A HB 1.350 -16 A C 176.270 -17 A N 119.230 -17 A H 7.970 -17 A CA 51.360 -17 A HA 4.320 -17 A CB 19.860 -17 A HB 1.290 -17 A C 178.660 -18 H N 118.030 -18 H H 8.860 -18 H CA 56.760 -18 H HA 4.380 -18 H CB 29.160 -18 H HB3 3.280 -18 H HB2 3.040 -18 H CD2 119.960 -18 H HD2 7.410 -18 H CE1 136.660 -18 H HE1 8.430 -18 H C 174.920 -19 H N 119.430 -19 H H 8.850 -19 H CA 57.860 -19 H HA 4.400 -19 H CB 28.460 -19 H HB3 3.310 -19 H HB2 3.230 -19 H CD2 119.900 -19 H HD2 7.320 -19 H C 176.230 -20 G N 113.730 -20 G H 8.810 -20 G CA 45.160 -20 G HA3 3.620 -20 G HA2 4.230 -20 G C 173.780 -21 S N 115.330 -21 S H 8.090 -21 S CA 56.960 -21 S HA 4.850 -21 S CB 65.660 -21 S HB3 3.880 -22 E N 116.230 -22 E H 8.300 -22 E CA 55.560 -22 E HA 4.370 -22 E CB 33.760 -22 E HB3 1.910 -22 E HB2 1.650 -22 E CG 36.660 -22 E HG3 2.270 -22 E C 175.560 -23 L N 119.930 -23 L H 9.060 -23 L CA 53.760 -23 L HA 4.510 -23 L CB 42.260 -23 L HB2 1.990 -23 L HB3 1.100 -23 L CG 26.660 -23 L HG 1.770 -23 L CD1 26.560 -23 L HD1 0.750 -23 L CD2 21.660 -23 L HD2 0.710 -23 L C 176.230 -24 N N 120.830 -24 N H 8.570 -24 N CA 54.360 -24 N HA 4.320 -24 N CB 39.960 -24 N HB2 2.850 -24 N HB3 2.700 -24 N ND2 113.500 -24 N HD21 7.810 -24 N HD22 7.130 -24 N C 175.240 -25 G N 116.530 -25 G H 8.200 -25 G CA 47.460 -25 G HA3 2.270 -25 G HA2 2.780 -25 G C 173.920 -26 E N 121.930 -26 E H 8.170 -26 E CA 60.060 -26 E HA 3.950 -26 E CB 29.160 -26 E HB3 2.130 -26 E CG 36.660 -26 E HG3 2.290 -26 E C 179.050 -27 L N 119.830 -27 L H 7.980 -27 L CA 57.360 -27 L HA 4.130 -27 L CB 41.960 -27 L HB3 1.690 -27 L CG 27.260 -27 L HG 1.580 -27 L CD1 24.560 -27 L HD1 1.000 -27 L CD2 23.860 -27 L HD2 0.990 -27 L C 180.090 -28 L N 120.430 -28 L H 8.430 -28 L CA 58.160 -28 L HA 3.870 -28 L CB 42.160 -28 L HB3 2.030 -28 L CG 26.660 -28 L HG 1.370 -28 L CD1 26.560 -28 L HD1 0.850 -28 L CD2 22.760 -28 L HD2 0.700 -28 L C 178.230 -29 L N 118.430 -29 L H 8.870 -29 L CA 58.360 -29 L HA 3.700 -29 L CB 40.460 -29 L HB2 1.940 -29 L HB3 1.350 -29 L CG 26.760 -29 L HG 2.090 -29 L CD1 26.060 -29 L HD1 1.010 -29 L CD2 21.960 -29 L HD2 0.680 -29 L C 179.990 -30 N N 117.430 -30 N H 7.790 -30 N CA 56.660 -30 N HA 4.460 -30 N CB 38.260 -30 N HB3 2.890 -30 N HB2 2.830 -30 N C 177.570 -31 S N 116.730 -31 S H 8.120 -31 S CA 62.260 -31 S HA 4.180 -31 S CB 63.160 -31 S HB3 3.840 -31 S HB2 3.800 -31 S C 177.340 -32 I N 121.930 -32 I H 8.490 -32 I CA 65.760 -32 I HA 3.420 -32 I CB 38.260 -32 I HB 1.410 -32 I CG1 28.360 -32 I HG13 1.440 -32 I HG12 0.480 -32 I CG2 17.160 -32 I HG2 -0.140 -32 I CD1 14.260 -32 I HD1 -0.060 -32 I C 178.260 -33 Q N 119.630 -33 Q H 7.760 -33 Q CA 59.060 -33 Q HA 4.440 -33 Q CB 28.360 -33 Q HB3 2.330 -33 Q CG 34.760 -33 Q HG3 2.640 -33 Q HG2 2.530 -33 Q C 181.270 -34 Q N 120.630 -34 Q H 8.410 -34 Q CA 58.460 -34 Q HA 4.150 -34 Q CB 28.360 -34 Q HB3 2.270 -34 Q CG 34.160 -34 Q HG3 2.610 -34 Q HG2 2.510 -34 Q C 177.320 -35 A N 119.130 -35 A H 7.660 -35 A CA 51.960 -35 A HA 4.470 -35 A CB 18.260 -35 A HB 1.730 -35 A C 176.970 -36 G N 105.130 -36 G H 7.870 -36 G CA 45.760 -36 G HA3 3.880 -36 G HA2 4.010 -36 G C 173.780 -37 F N 116.830 -37 F H 7.640 -37 F CA 58.860 -37 F HA 4.430 -37 F CB 40.460 -37 F HB2 2.990 -37 F HB3 2.770 -37 F CD1 132.560 -37 F HD1 7.160 -37 F CE1 130.860 -37 F HE1 7.070 -37 F HZ 7.200 -37 F C 175.860 -38 I N 119.830 -38 I H 9.230 -38 I CA 59.260 -38 I HA 4.830 -38 I CB 41.260 -38 I HB 2.060 -38 I CG1 26.960 -38 I HG13 1.590 -38 I HG12 1.470 -38 I CG2 17.460 -38 I HG2 1.110 -38 I CD1 12.560 -38 I HD1 0.840 -38 I C 176.830 -39 F N 133.230 -39 F H 9.510 -39 F CA 59.360 -39 F HA 3.690 -39 F CB 39.060 -39 F HB3 2.800 -39 F HB2 2.670 -39 F CD1 131.260 -39 F HD1 6.330 -39 F CE1 130.960 -39 F HE1 7.180 -39 F CZ 129.960 -39 F HZ 7.360 -39 F C 176.110 -40 G N 113.730 -40 G H 7.700 -40 G CA 46.760 -40 G HA3 3.890 -40 G HA2 4.090 -40 G C 172.610 -41 D N 126.930 -41 D H 8.710 -41 D CA 56.160 -41 D HA 4.340 -41 D CB 40.860 -41 D HB3 2.460 -41 D C 177.160 -42 M N 115.630 -42 M H 8.900 -42 M CA 56.860 -42 M HA 4.020 -42 M CB 28.960 -42 M HB2 2.520 -42 M HB3 2.330 -42 M CG 32.660 -42 M HG3 2.530 -42 M HG2 2.340 -42 M C 174.360 -43 N N 111.530 -43 N H 8.250 -43 N CA 55.160 -43 N HA 3.910 -43 N CB 35.560 -43 N HB3 3.600 -43 N HB2 3.220 -43 N C 173.140 -44 I N 108.230 -44 I H 6.520 -44 I CA 59.960 -44 I HA 4.980 -44 I CB 39.960 -44 I HB 2.860 -44 I CG1 25.160 -44 I HG13 1.150 -44 I HG12 0.810 -44 I CG2 18.160 -44 I HG2 1.210 -44 I CD1 14.460 -44 I HD1 1.020 -44 I C 173.500 -45 Y N 115.130 -45 Y H 8.040 -45 Y CA 58.360 -45 Y HA 4.900 -45 Y CB 42.760 -45 Y HB3 2.780 -45 Y CD1 132.460 -45 Y HD1 6.580 -45 Y CE1 118.160 -45 Y HE1 6.200 -45 Y C 176.070 -46 H N 115.230 -46 H H 9.000 -46 H CA 55.360 -46 H HA 5.270 -46 H CB 33.860 -46 H HB2 3.000 -46 H HB3 2.520 -46 H CD2 120.060 -46 H HD2 6.930 -46 H CE1 137.860 -46 H HE1 7.880 -46 H C 173.990 -47 R N 127.830 -47 R H 8.820 -47 R CA 53.860 -47 R HA 4.430 -47 R CB 30.660 -47 R HB3 0.250 -47 R HB2 -0.200 -47 R CG 27.260 -47 R HG3 0.880 -47 R CD 42.460 -47 R HD3 2.730 -47 R HD2 2.690 -47 R C 174.920 -48 H N 126.330 -48 H H 9.670 -48 H CA 54.460 -48 H HA 4.900 -48 H CB 29.560 -48 H HB3 3.140 -48 H HB2 2.890 -48 H CD2 120.760 -48 H HD2 7.120 -48 H C 173.580 -49 L N 120.730 -49 L H 8.110 -49 L CA 58.160 -49 L HA 3.970 -49 L CB 43.360 -49 L HB3 1.890 -49 L HB2 1.410 -49 L CG 26.960 -49 L HG 1.660 -49 L CD2 25.460 -49 L HD2 0.940 -49 L CD1 23.860 -49 L HD1 1.020 -49 L C 177.070 -50 S N 109.930 -50 S H 7.760 -50 S CA 54.760 -50 S HA 5.090 -50 S CB 63.860 -50 S HB3 3.900 -50 S HB2 3.810 -51 P CA 64.560 -51 P HA 4.320 -51 P CB 31.860 -51 P HB3 2.320 -51 P HB2 2.080 -51 P CG 27.260 -51 P HG3 2.070 -51 P HG2 2.010 -51 P CD 51.460 -51 P HD3 3.990 -51 P HD2 3.870 -51 P C 175.310 -52 D N 114.330 -52 D H 7.670 -52 D CA 53.460 -52 D HA 4.460 -52 D CB 39.860 -52 D HB3 2.990 -52 D HB2 2.590 -52 D C 177.100 -53 G N 107.330 -53 G H 7.880 -53 G CA 45.060 -53 G HA3 3.240 -53 G HA2 4.050 -53 G C 172.810 -54 S N 115.430 -54 S H 7.820 -54 S CA 58.560 -54 S HA 4.290 -54 S CB 64.360 -54 S HB3 3.880 -54 S HB2 3.810 -54 S C 174.190 -55 G N 106.130 -55 G H 8.300 -55 G CA 44.660 -55 G HA3 3.880 -55 G HA2 4.310 -56 P CA 62.660 -56 P HA 4.310 -56 P CB 32.260 -56 P HB3 1.950 -56 P HB2 1.330 -56 P CG 26.760 -56 P HG3 1.350 -56 P HG2 1.140 -56 P CD 49.560 -56 P HD3 3.400 -56 P HD2 3.200 -56 P C 175.950 -57 A N 122.330 -57 A H 8.440 -57 A CA 51.960 -57 A HA 3.410 -57 A CB 18.260 -57 A HB 0.870 -57 A C 176.460 -58 L N 121.930 -58 L H 8.990 -58 L CA 55.860 -58 L HA 4.380 -58 L CB 43.960 -58 L HB3 1.180 -58 L CG 26.760 -58 L HG 1.370 -58 L CD1 21.560 -58 L HD1 0.810 -58 L CD2 25.460 -58 L HD2 0.690 -58 L C 177.360 -59 F N 109.830 -59 F H 7.070 -59 F CA 55.560 -59 F HA 5.070 -59 F CB 40.060 -59 F HB2 3.540 -59 F HB3 3.130 -59 F CD1 132.760 -59 F HD1 6.920 -59 F CE1 130.960 -59 F HE1 7.070 -59 F CZ 128.660 -59 F HZ 6.830 -59 F C 174.470 -60 S N 115.330 -60 S H 8.640 -60 S CA 58.560 -60 S HA 5.370 -60 S CB 65.960 -60 S HB3 3.620 -60 S HB2 2.320 -60 S C 170.380 -61 L N 124.430 -61 L H 8.770 -61 L CA 54.960 -61 L HA 5.530 -61 L CB 46.560 -61 L HB3 0.830 -61 L HB2 1.130 -61 L CG 27.260 -61 L HG 1.320 -61 L CD2 25.960 -61 L HD2 0.610 -61 L CD1 27.860 -61 L HD1 -0.080 -61 L C 173.460 -62 A N 128.130 -62 A H 9.570 -62 A CA 49.560 -62 A HA 5.260 -62 A CB 23.560 -62 A HB 1.680 -62 A C 175.680 -63 N N 121.530 -63 N H 8.830 -63 N CA 52.560 -63 N HA 4.630 -63 N CB 38.160 -63 N HB2 2.370 -63 N HB3 1.240 -63 N HD21 7.280 -63 N HD22 6.870 -63 N C 176.680 -64 M N 123.530 -64 M H 8.670 -64 M CA 58.960 -64 M HA 4.050 -64 M CB 33.960 -64 M HB2 1.870 -64 M HB3 1.690 -64 M CG 34.260 -64 M HG3 2.390 -64 M HG2 2.170 -64 M CE 16.720 -64 M HE 1.860 -64 M C 176.980 -65 V N 116.530 -65 V H 7.020 -65 V CA 61.560 -65 V HA 3.980 -65 V CB 32.360 -65 V HB 1.880 -65 V CG1 20.960 -65 V HG1 1.140 -65 V CG2 20.960 -65 V HG2 1.030 -65 V C 176.080 -66 K N 129.330 -66 K H 8.630 -66 K CA 55.760 -66 K HA 4.120 -66 K CB 31.460 -66 K HB3 1.780 -66 K CG 24.960 -66 K HG3 1.580 -66 K HG2 1.420 -66 K CD 26.760 -66 K HD3 1.570 -66 K HD2 1.510 -66 K CE 41.060 -66 K HE3 2.750 -66 K HE2 2.630 -67 P CA 63.860 -67 P HA 4.610 -67 P CB 33.460 -67 P HB3 2.470 -67 P HB2 2.230 -67 P CG 24.460 -67 P HG3 2.010 -67 P HG2 1.830 -67 P CD 49.660 -67 P HD3 3.630 -67 P HD2 3.520 -67 P C 176.530 -68 G N 114.230 -68 G H 9.160 -68 G CA 45.560 -68 G HA3 4.170 -68 G HA2 4.330 -68 G C 173.680 -69 T N 107.430 -69 T H 6.880 -69 T CA 60.160 -69 T HA 4.580 -69 T CB 70.960 -69 T HB 4.630 -69 T CG2 22.560 -69 T HG2 1.330 -69 T C 174.480 -70 F N 115.030 -70 F H 8.600 -70 F CA 56.660 -70 F HA 4.770 -70 F CB 43.060 -70 F HB3 3.030 -70 F HB2 2.750 -70 F CD1 132.860 -70 F HD1 7.450 -70 F CE1 130.360 -70 F HE1 7.310 -70 F CZ 128.460 -70 F HZ 6.900 -70 F C 174.540 -71 D N 118.730 -71 D H 8.330 -71 D CA 50.460 -71 D HA 4.960 -71 D CB 42.060 -71 D HB3 2.800 -71 D HB2 2.520 -72 P CA 63.960 -72 P HA 4.020 -72 P CB 31.960 -72 P HB3 1.880 -72 P HB2 1.710 -72 P CG 26.560 -72 P HG3 1.180 -72 P HG2 1.340 -72 P CD 50.760 -72 P HD3 3.500 -72 P HD2 3.050 -72 P C 176.970 -73 E N 114.630 -73 E H 7.970 -73 E CA 55.960 -73 E HA 4.230 -73 E CB 29.460 -73 E HB3 2.160 -73 E HB2 1.890 -73 E CG 36.160 -73 E HG3 2.240 -73 E C 176.430 -74 M N 122.030 -74 M H 7.820 -74 M CA 55.460 -74 M HA 4.440 -74 M CB 32.360 -74 M HB3 2.130 -74 M HB2 1.890 -74 M CG 32.260 -74 M HG3 2.580 -74 M HG2 2.490 -74 M CE 25.860 -74 M HE 1.010 -74 M C 174.660 -75 K N 121.630 -75 K H 8.280 -75 K CA 56.160 -75 K HA 4.470 -75 K CB 33.660 -75 K HB3 1.870 -75 K HB2 1.740 -75 K CG 24.960 -75 K HG3 1.420 -75 K CD 28.960 -75 K HD3 1.670 -75 K CE 42.160 -75 K HE3 3.000 -75 K C 175.990 -76 D N 118.930 -76 D H 8.310 -76 D CA 53.560 -76 D HA 4.770 -76 D CB 39.960 -76 D HB3 2.860 -76 D HB2 2.640 -76 D C 174.120 -77 F N 118.030 -77 F H 7.850 -77 F CA 55.960 -77 F HA 5.100 -77 F CB 40.960 -77 F HB2 3.300 -77 F HB3 3.170 -77 F CD1 132.860 -77 F HD1 7.120 -77 F CE1 130.760 -77 F HE1 7.240 -77 F CZ 129.160 -77 F HZ 7.170 -77 F C 173.480 -78 T N 110.830 -78 T H 8.460 -78 T CA 59.860 -78 T HA 4.990 -78 T CB 71.860 -78 T HB 4.140 -78 T CG2 21.260 -78 T HG2 1.110 -78 T C 173.680 -79 T N 113.230 -79 T H 8.090 -79 T CA 56.360 -79 T HA 5.370 -79 T CB 68.960 -79 T HB 4.650 -79 T CG2 21.560 -79 T HG2 1.110 -80 P CA 64.460 -80 P HA 4.570 -80 P CB 32.460 -80 P HB3 2.490 -80 P HB2 2.040 -80 P CG 27.160 -80 P HG3 2.030 -80 P HG2 1.890 -80 P CD 52.160 -80 P HD3 4.230 -80 P HD2 3.780 -80 P C 176.510 -81 G N 106.030 -81 G H 8.530 -81 G CA 46.860 -81 G HA3 4.030 -81 G HA2 5.020 -81 G C 171.180 -82 V N 106.830 -82 V H 9.040 -82 V CA 58.660 -82 V HA 5.240 -82 V CB 35.160 -82 V HB 2.400 -82 V CG1 24.760 -82 V HG1 1.120 -82 V CG2 17.660 -82 V HG2 0.720 -82 V C 173.520 -83 T N 119.730 -83 T H 9.270 -83 T CA 61.460 -83 T HA 4.990 -83 T CB 71.860 -83 T HB 3.640 -83 T CG2 21.960 -83 T HG2 1.160 -83 T C 172.570 -84 I N 128.130 -84 I H 9.130 -84 I CA 59.760 -84 I HA 5.360 -84 I CB 39.960 -84 I HB 1.550 -84 I CG1 28.160 -84 I HG13 1.610 -84 I HG12 0.760 -84 I CG2 18.460 -84 I HG2 1.040 -84 I CD1 14.160 -84 I HD1 0.710 -84 I C 173.960 -85 F N 121.430 -85 F H 9.000 -85 F CA 54.660 -85 F HA 6.080 -85 F CB 42.760 -85 F HB3 2.880 -85 F HB2 2.740 -85 F CD1 132.660 -85 F HD1 6.970 -85 F CE1 130.960 -85 F HE1 7.240 -85 F CZ 132.860 -85 F HZ 7.120 -85 F C 173.350 -86 M N 121.230 -86 M H 9.030 -86 M CA 54.360 -86 M HA 4.970 -86 M CB 38.960 -86 M HB2 2.350 -86 M HB3 2.240 -86 M CG 31.360 -86 M HG3 3.000 -86 M HG2 2.510 -86 M C 174.400 -87 Q N 127.330 -87 Q H 9.120 -87 Q CA 55.760 -87 Q HA 4.860 -87 Q CB 29.860 -87 Q HB3 2.180 -87 Q CG 34.260 -87 Q HG3 2.450 -87 Q HG2 2.410 -87 Q C 174.850 -88 V N 119.430 -88 V H 8.810 -88 V CA 58.060 -88 V HA 4.520 -88 V CB 33.960 -88 V HB 2.030 -88 V CG1 22.560 -88 V HG1 0.990 -88 V CG2 20.860 -88 V HG2 0.900 -89 P CA 62.960 -89 P HA 4.720 -89 P CB 35.560 -89 P HB3 2.390 -89 P HB2 2.170 -89 P CG 25.260 -89 P HG3 1.940 -89 P HG2 1.810 -89 P CD 50.860 -89 P HD3 3.770 -89 P C 175.980 -90 S N 118.030 -90 S H 9.900 -90 S CA 56.860 -90 S HA 4.600 -90 S CB 64.860 -90 S HB3 4.190 -90 S HB2 4.060 -90 S C 173.780 -91 Y N 121.330 -91 Y H 8.370 -91 Y CA 58.760 -91 Y HA 4.420 -91 Y CB 39.760 -91 Y HB2 2.960 -91 Y HB3 2.770 -91 Y CD1 133.260 -91 Y HD1 7.090 -91 Y CE1 118.160 -91 Y HE1 6.870 -91 Y C 175.550 -92 G N 112.030 -92 G H 7.890 -92 G CA 45.060 -92 G HA3 3.410 -92 G HA2 3.870 -92 G C 172.790 -93 D N 121.330 -93 D H 8.500 -93 D CA 53.060 -93 D HA 4.670 -93 D CB 41.260 -93 D HB3 2.910 -93 D HB2 2.530 -93 D C 176.400 -94 E N 125.330 -94 E H 9.990 -94 E CA 61.560 -94 E HA 3.990 -94 E CB 29.960 -94 E HB3 1.970 -94 E CG 37.560 -94 E HG3 2.600 -94 E C 178.910 -95 L N 118.130 -95 L H 8.250 -95 L CA 57.960 -95 L HA 4.270 -95 L CB 40.860 -95 L HB2 1.980 -95 L HB3 1.700 -95 L CG 27.660 -95 L HG 1.710 -95 L CD1 24.560 -95 L HD1 1.030 -95 L CD2 23.760 -95 L HD2 0.950 -95 L C 180.170 -96 Q N 121.430 -96 Q H 7.810 -96 Q CA 58.360 -96 Q HA 4.190 -96 Q CB 27.860 -96 Q HB3 2.270 -96 Q HB2 2.200 -96 Q CG 33.660 -96 Q HG3 2.490 -96 Q HG2 2.460 -96 Q C 179.550 -97 N N 120.630 -97 N H 8.790 -97 N CA 55.860 -97 N HA 4.450 -97 N CB 37.660 -97 N HB2 3.140 -97 N HB3 2.830 -97 N C 177.150 -98 F N 120.530 -98 F H 8.500 -98 F CA 61.160 -98 F HA 3.970 -98 F CB 38.960 -98 F HB3 3.290 -98 F HB2 3.160 -98 F CD1 131.460 -98 F HD1 7.040 -98 F CE1 129.160 -98 F HE1 7.250 -98 F CZ 130.660 -98 F HZ 7.020 -98 F C 175.790 -99 K N 119.130 -99 K H 7.580 -99 K CA 59.860 -99 K HA 3.670 -99 K CB 31.760 -99 K HB2 2.020 -99 K HB3 1.960 -99 K CG 25.360 -99 K HG3 1.730 -99 K HG2 1.450 -99 K CD 29.460 -99 K HD3 1.720 -99 K CE 42.060 -99 K HE3 3.020 -99 K C 179.320 -100 L N 119.630 -100 L H 7.700 -100 L CA 57.360 -100 L HA 4.170 -100 L CB 41.760 -100 L HB3 1.890 -100 L HB2 1.990 -100 L CG 27.160 -100 L HG 1.760 -100 L CD1 23.860 -100 L HD1 0.910 -100 L CD2 23.560 -100 L HD2 0.950 -100 L C 179.530 -101 M N 125.530 -101 M H 8.410 -101 M CA 59.860 -101 M HA 2.780 -101 M CB 32.260 -101 M HB2 1.670 -101 M HB3 0.870 -101 M CG 2.260 -101 M HG3 1.730 -101 M HG2 1.340 -101 M CE 18.160 -101 M HE 1.830 -101 M C 177.110 -102 L N 119.830 -102 L H 8.000 -102 L CA 57.660 -102 L HA 3.760 -102 L CB 41.560 -102 L HB3 1.560 -102 L HB2 0.760 -102 L CG 26.760 -102 L HG 1.380 -102 L CD1 26.060 -102 L HD2 0.830 -102 L CD2 22.960 -102 L HD1 0.820 -102 L C 178.330 -103 Q N 116.830 -103 Q H 7.970 -103 Q CA 58.860 -103 Q HA 3.990 -103 Q CB 28.660 -103 Q HB2 2.180 -103 Q HB3 2.060 -103 Q CG 34.160 -103 Q HG3 2.480 -103 Q HG2 2.270 -104 S N 116.230 -104 S H 8.280 -104 S CA 62.960 -104 S HA 4.360 -104 S CB 62.960 -104 S HB3 3.930 -104 S HB2 4.270 -104 S C 174.910 -105 A N 124.030 -105 A H 8.460 -105 A CA 55.360 -105 A HA 3.670 -105 A CB 18.160 -105 A HB 1.300 -105 A C 178.460 -106 Q N 115.230 -106 Q H 8.410 -106 Q CA 58.260 -106 Q HA 3.750 -106 Q CB 28.560 -106 Q HB2 2.180 -106 Q HB3 2.040 -106 Q CG 33.860 -106 Q HG3 2.480 -106 Q HG2 2.330 -106 Q C 177.940 -107 H N 117.230 -107 H H 8.340 -107 H CA 58.860 -107 H HA 4.420 -107 H CB 28.460 -107 H HB3 3.410 -107 H CD2 118.960 -107 H HD2 7.220 -107 H C 177.430 -108 I N 118.230 -108 I H 8.200 -108 I CA 65.360 -108 I HA 3.660 -108 I CB 38.360 -108 I HB 1.670 -108 I CG1 28.460 -108 I HG13 1.900 -108 I CG2 16.260 -108 I HG2 0.640 -108 I CD1 14.560 -108 I HD1 0.560 -108 I C 177.470 -109 A N 119.430 -109 A H 8.400 -109 A CA 56.160 -109 A HA 3.450 -109 A CB 18.060 -109 A HB 1.270 -109 A C 179.570 -110 D N 116.630 -110 D H 8.430 -110 D CA 57.060 -110 D HA 4.390 -110 D CB 40.360 -110 D HB2 2.850 -110 D HB3 2.700 -110 D C 179.030 -111 E N 118.930 -111 E H 7.890 -111 E CA 58.960 -111 E HA 4.060 -111 E CB 29.660 -111 E HB2 2.140 -111 E HB3 2.030 -111 E CG 36.060 -111 E HG3 2.360 -111 E HG2 2.210 -111 E C 178.970 -112 V N 108.630 -112 V H 8.160 -112 V CA 60.360 -112 V HA 4.470 -112 V CB 32.260 -112 V HB 2.420 -112 V CG2 19.560 -112 V HG2 0.870 -112 V CG1 21.060 -112 V HG1 0.900 -112 V C 175.790 -113 G N 110.330 -113 G H 7.660 -113 G CA 46.560 -113 G HA3 3.900 -113 G HA2 4.060 -113 G C 175.320 -114 G N 107.130 -114 G H 8.770 -114 G CA 42.860 -114 G HA3 3.150 -114 G HA2 4.630 -114 G C 176.070 -115 V N 115.130 -115 V H 9.000 -115 V CA 59.560 -115 V HA 4.550 -115 V CB 35.560 -115 V HB 1.870 -115 V CG1 21.360 -115 V HG1 0.700 -115 V CG2 19.260 -115 V HG2 0.650 -115 V C 175.460 -116 V N 123.330 -116 V H 8.420 -116 V CA 62.660 -116 V HA 4.600 -116 V CB 31.460 -116 V HB 2.040 -116 V CG1 21.860 -116 V HG1 0.850 -116 V CG2 22.260 -116 V HG2 0.760 -116 V C 175.200 -117 L N 126.230 -117 L H 9.360 -117 L CA 51.660 -117 L HA 5.160 -117 L CB 46.660 -117 L HB2 1.590 -117 L HB3 1.310 -117 L CG 26.260 -117 L HG 1.550 -117 L CD1 26.260 -117 L HD1 0.660 -117 L CD2 22.060 -117 L HD2 0.630 -117 L C 176.520 -118 D N 119.330 -118 D H 9.270 -118 D CA 52.260 -118 D HA 4.930 -118 D CB 42.460 -118 D HB3 3.390 -118 D HB2 2.980 -118 D C 177.540 -119 D N 115.830 -119 D H 8.570 -119 D CA 55.960 -119 D HA 4.020 -119 D CB 39.560 -119 D HB2 3.270 -119 D HB3 2.830 -119 D C 177.060 -120 Q N 120.930 -120 Q H 8.590 -120 Q CA 54.460 -120 Q HA 4.430 -120 Q CB 28.760 -120 Q HB3 2.370 -120 Q HB2 1.880 -120 Q CG 33.860 -120 Q HG3 2.290 -120 Q C 174.740 -121 R N 111.730 -121 R H 8.180 -121 R CA 58.160 -121 R HA 3.540 -121 R CB 25.660 -121 R HB2 2.170 -121 R HB3 1.970 -121 R CG 28.160 -121 R HG3 1.580 -121 R HG2 1.260 -121 R CD 43.160 -121 R HD3 3.100 -121 R C 174.170 -122 R N 118.930 -122 R H 8.540 -122 R CA 54.160 -122 R HA 4.660 -122 R CB 31.160 -122 R HB2 2.100 -122 R HB3 1.830 -122 R CG 27.160 -122 R HG3 1.640 -122 R CD 43.160 -122 R HD3 3.220 -122 R C 176.890 -123 M N 121.230 -123 M H 8.680 -123 M CA 56.960 -123 M HA 4.230 -123 M CB 32.060 -123 M HB3 2.070 -123 M HB2 2.040 -123 M CG 31.960 -123 M HG3 2.710 -123 M HG2 2.610 -123 M C 177.730 -124 M N 124.830 -124 M H 8.190 -124 M CA 55.860 -124 M HA 4.570 -124 M CB 31.360 -124 M HB2 2.090 -124 M HB3 1.850 -124 M CG 32.060 -124 M HG3 2.540 -124 M CE 16.860 -124 M HE 2.110 -124 M C 175.350 -125 T N 114.730 -125 T H 7.010 -125 T CA 58.360 -125 T HA 5.040 -125 T CB 70.560 -125 T HB 4.670 -125 T CG2 21.560 -125 T HG2 1.330 -126 P CA 65.060 -126 P HA 4.290 -126 P CB 31.860 -126 P HB3 2.480 -126 P HB2 1.980 -126 P CG 27.860 -126 P HG3 2.240 -126 P HG2 2.080 -126 P CD 50.660 -126 P HD3 3.920 -126 P C 179.710 -127 Q N 117.130 -127 Q H 8.380 -127 Q CA 59.360 -127 Q HA 4.020 -127 Q CB 27.360 -127 Q HB2 2.180 -127 Q HB3 1.980 -127 Q CG 33.760 -127 Q HG3 2.540 -127 Q HG2 2.430 -127 Q C 178.110 -128 K N 123.430 -128 K H 7.900 -128 K CA 56.760 -128 K HA 4.090 -128 K CB 31.060 -128 K HB2 2.150 -128 K HB3 1.840 -128 K CG 21.960 -128 K HG3 1.010 -128 K HG2 0.660 -128 K CD 26.060 -128 K HD3 1.900 -128 K HD2 1.370 -128 K CE 40.460 -128 K HE3 3.680 -128 K C 179.990 -129 L N 117.530 -129 L H 7.790 -129 L CA 58.660 -129 L HA 4.290 -129 L CB 41.560 -129 L HB2 2.060 -129 L HB3 1.600 -129 L CG 26.860 -129 L HG 1.970 -129 L CD1 25.760 -129 L HD1 0.990 -129 L CD2 24.860 -129 L HD2 1.150 -129 L C 180.100 -130 R N 118.730 -130 R H 7.700 -130 R CA 59.060 -130 R HA 4.090 -130 R CB 29.460 -130 R HB3 2.040 -130 R HB2 1.970 -130 R CG 27.460 -130 R HG3 1.770 -130 R HG2 1.700 -130 R CD 43.160 -130 R HD3 3.250 -130 R C 178.030 -131 E N 121.430 -131 E H 7.970 -131 E CA 59.660 -131 E HA 4.100 -131 E CB 29.260 -131 E HB3 2.200 -131 E CG 36.260 -131 E HG3 2.490 -131 E C 179.850 -132 Y N 117.230 -132 Y H 8.580 -132 Y CA 59.360 -132 Y HA 4.350 -132 Y CB 38.560 -132 Y HB2 3.190 -132 Y HB3 2.510 -132 Y CD1 131.760 -132 Y HD1 7.250 -132 Y CE1 120.460 -132 Y HE1 7.040 -132 Y C 178.310 -133 Q N 116.130 -133 Q H 7.570 -133 Q CA 59.660 -133 Q HA 3.480 -133 Q CB 28.860 -133 Q HB2 2.220 -133 Q HB3 2.030 -133 Q CG 35.960 -133 Q HG3 2.280 -133 Q HG2 1.770 -133 Q C 177.850 -134 D N 121.330 -134 D H 8.600 -134 D CA 57.460 -134 D HA 4.450 -134 D CB 39.760 -134 D HB2 2.970 -134 D HB3 2.680 -134 D C 179.360 -135 I N 123.030 -135 I H 8.180 -135 I CA 65.460 -135 I HA 3.720 -135 I CB 37.760 -135 I HB 2.060 -135 I CG1 29.160 -135 I HG13 1.900 -135 I HG12 1.000 -135 I CG2 17.160 -135 I HG2 0.700 -135 I CD1 13.560 -135 I HD1 0.930 -135 I C 177.640 -136 I N 118.630 -136 I H 7.730 -136 I CA 66.460 -136 I HA 3.310 -136 I CB 37.760 -136 I HB 1.880 -136 I CG1 29.860 -136 I HG13 1.900 -136 I HG12 0.700 -136 I CG2 18.260 -136 I HG2 0.770 -136 I CD1 14.460 -136 I HD1 0.560 -136 I C 177.570 -137 R N 118.130 -137 R H 8.170 -137 R CA 59.960 -137 R HA 3.880 -137 R CB 30.260 -137 R HB3 1.980 -137 R CG 28.260 -137 R HG3 1.840 -137 R HG2 1.690 -137 R CD 43.160 -137 R HD3 3.270 -137 R C 178.030 -138 E N 120.030 -138 E H 8.190 -138 E CA 59.560 -138 E HA 4.050 -138 E CB 29.460 -138 E HB3 2.240 -138 E CG 36.060 -138 E HG3 2.450 -138 E HG2 2.250 -138 E C 179.080 -139 V N 119.330 -139 V H 8.200 -139 V CA 65.360 -139 V HA 3.930 -139 V CB 31.260 -139 V HB 2.000 -139 V CG1 22.160 -139 V HG1 0.670 -139 V CG2 22.560 -139 V HG2 0.760 -139 V C 179.130 -140 K N 120.830 -140 K H 8.350 -140 K CA 59.160 -140 K HA 4.040 -140 K CB 31.060 -140 K HB3 1.990 -140 K HB2 1.890 -140 K CG 23.960 -140 K HG3 1.680 -140 K HG2 1.520 -140 K CD 28.360 -140 K HD3 1.780 -140 K HD2 1.640 -140 K CE 41.060 -140 K HE3 3.120 -140 K C 179.900 -141 D N 119.930 -141 D H 8.350 -141 D CA 56.460 -141 D HA 4.470 -141 D CB 40.360 -141 D HB3 2.830 -141 D HB2 2.700 -141 D C 178.400 -142 A N 121.530 -142 A H 8.170 -142 A CA 53.760 -142 A HA 4.210 -142 A CB 19.560 -142 A HB 1.500 -142 A C 178.290 -143 N N 115.630 -143 N H 7.620 -143 N CA 53.460 -143 N HA 4.770 -143 N CB 40.660 -143 N HB3 2.960 -143 N HB2 2.650 -143 N C 173.510 -144 A N 129.230 -144 A H 7.410 -144 A CA 54.360 -144 A HA 4.130 -144 A CB 19.760 -144 A HB 1.460 - -S2 -1 0.171600905613 M -2 0.188808299684 D -3 0.250904254788 K -4 0.335836567434 P -5 0.431589362585 K -6 0.538062304188 R -7 0.663237735637 K -8 0.814701506962 E -9 0.85546517299 A -10 0.867799051727 V -11 0.863781341747 I -12 0.863264077424 I -13 0.867411930742 M -14 0.88029026291 N -15 0.882984849045 V -16 0.87240899546 A -17 0.832653084202 A -18 0.79616063086 H -19 0.77329969299 H -20 0.752165281403 G -21 0.750280670756 S -22 0.741458411256 E -23 0.788609915995 L -24 0.833875058116 N -25 0.895996363771 G -26 0.896456847117 E -27 0.890000186709 L -28 0.882476567299 L -29 0.889730455166 L -30 0.895102065457 N -31 0.901362291662 S -32 0.901276413377 I -33 0.891117210869 Q -34 0.827088536934 Q -35 0.746022396774 A -36 0.711262244794 G -37 0.745479372319 F -38 0.81581120245 I -39 0.863639579881 F -40 0.866005618173 G -41 0.879000477444 D -42 0.892032825452 M -43 0.907459215849 N -44 0.902250077457 I -45 0.874068640942 Y -46 0.845742860048 H -47 0.827033891543 R -48 0.82831182104 H -49 0.834110484913 L -50 0.836677247254 S -51 0.826871814548 P -52 0.79856070306 D -53 0.757088545361 G -54 0.703986301897 S -55 0.702680739904 G -56 0.710297938554 P -57 0.77575367186 A -58 0.814657061162 L -59 0.87933787308 F -60 0.906175393687 S -61 0.916167762308 L -62 0.902326022225 A -63 0.85080420309 N -64 0.816101826844 M -65 0.770258891342 V -66 0.761881903272 K -67 0.75261085736 P -68 0.772240950306 G -69 0.77790877405 T -70 0.762155173805 F -71 0.704757892629 D -72 0.654792759163 P -73 0.609173594847 E -74 0.587016594114 M -75 0.625944226385 K -76 0.704231157016 D -77 0.8256698433 F -78 0.858000606521 T -79 0.865982784843 T -80 0.869264898673 P -81 0.892759177891 G -82 0.917963392351 V -83 0.927473504347 T -84 0.931110004652 I -85 0.922363017192 F -86 0.894012681093 M -87 0.855952002265 Q -88 0.826975891097 V -89 0.79524882834 P -90 0.767892142111 S -91 0.722043393012 Y -92 0.748953376456 G -93 0.791903975816 D -94 0.875643637743 E -95 0.880381890896 L -96 0.874243473927 Q -97 0.868478011875 N -98 0.872322924649 F -99 0.891040811077 K -100 0.896646951588 L -101 0.906104451027 M -102 0.884682544606 L -103 0.869022521577 Q -104 0.855497522848 S -105 0.865287399241 A -106 0.87843349193 Q -107 0.895488614115 H -108 0.907737320998 I -109 0.916285166406 A -110 0.911433675793 D -111 0.886188608229 E -112 0.866575809493 V -113 0.85444212055 G -114 0.860626102046 G -115 0.866291757312 V -116 0.864327108829 V -117 0.873038406173 L -118 0.862888513758 D -119 0.87364574638 D -120 0.863280320369 Q -121 0.868267000735 R -122 0.813366682213 R -123 0.785648324113 M -124 0.769262059697 M -125 0.811148424283 T -126 0.83583380453 P -127 0.858159472103 Q -128 0.856972692195 K -129 0.871493281157 L -130 0.872776301469 R -131 0.886421445157 E -132 0.892868519273 Y -133 0.907942596812 Q -134 0.913842177808 D -135 0.914855582673 I -136 0.915308382181 I -137 0.907161419086 R -138 0.899653289133 E -139 0.891169388145 V -140 0.880998613561 K -141 0.853409706784 D -142 0.803354750033 A -143 0.754174704829 N -144 0.728978910405 A - -pH -6.00 diff --git a/train_model/shifts/R150_bmr5355.tab b/train_model/shifts/R150_bmr5355.tab deleted file mode 100644 index f181c0f..0000000 --- a/train_model/shifts/R150_bmr5355.tab +++ /dev/null @@ -1,1066 +0,0 @@ -DATA SEQUENCE HGMASETFEFEITQLMSLIINTNKEIFLRELISNASDALDKIRYKSLSDPKQLETEPDLFIRITPKPEQKVLEIRDSGIGMTKAELINNLGTITKAFMEALSAGADVSMIGQFGVGFYSLFLVADRVQVISKSNDDEQYIWESNAGGSFTVTLDEVNERIGRGTILRLFLKDDQLEYLEEKRIKEVIKRHSEFVAYIQL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - --1 H CA 56.640 --1 H C 176.100 --1 H CB 30.500 -0 G H 8.380 -0 G HA2 3.930 -1 M H 8.310 -1 M HA 4.500 -1 M HB2 2.000 -1 M HB3 2.090 -2 A H 8.500 -2 A CA 52.660 -2 A HA 4.410 -2 A C 177.510 -2 A CB 18.760 -2 A HB 1.440 -3 S N 115.110 -3 S H 8.060 -3 S CA 58.120 -3 S HA 4.910 -3 S C 173.850 -3 S CB 64.800 -3 S HB2 3.670 -4 E N 124.170 -4 E H 8.430 -4 E CA 55.760 -4 E HA 4.450 -4 E C 174.470 -4 E CB 33.890 -5 T N 118.590 -5 T H 8.040 -5 T CA 61.740 -5 T C 172.710 -5 T CB 69.910 -6 F N 125.020 -6 F H 8.570 -6 F HA 4.320 -6 F C 173.890 -6 F CB 42.770 -6 F HD1 6.820 -7 E N 118.900 -7 E H 8.340 -7 E CA 55.520 -7 E HA 4.610 -7 E CB 30.800 -8 F N 120.740 -8 F H 8.100 -8 F CA 59.690 -8 F C 176.730 -8 F CB 40.770 -11 E CA 60.390 -11 E C 178.690 -11 E CB 29.310 -12 I N 118.910 -12 I H 7.500 -12 I CA 64.100 -12 I C 177.970 -12 I CB 37.870 -13 T N 117.590 -13 T H 7.630 -14 Q H 7.900 -14 Q HA 3.950 -15 L H 7.950 -16 M H 8.490 -17 S H 7.790 -17 S CA 61.610 -17 S HA 4.060 -17 S C 176.640 -17 S CB 62.780 -17 S HB2 3.900 -18 L N 121.830 -18 L H 7.760 -18 L CA 58.070 -18 L HA 4.090 -18 L C 180.510 -18 L CB 41.500 -19 I N 119.950 -19 I H 8.340 -19 I CA 64.350 -19 I HA 3.590 -19 I C 177.820 -19 I CB 36.970 -20 I N 118.630 -20 I H 8.460 -20 I CA 64.580 -20 I HA 3.930 -20 I C 177.240 -20 I CB 37.790 -21 N N 114.530 -21 N H 7.360 -21 N CA 54.080 -21 N C 175.690 -21 N CB 40.510 -22 T N 116.730 -22 T H 7.460 -22 T HA 4.310 -22 T HG2 1.180 -26 N CA 52.090 -26 N C 175.100 -26 N CB 37.720 -27 K N 117.860 -27 K H 8.190 -27 K CA 59.640 -27 K C 176.780 -27 K CB 31.970 -28 E N 115.510 -28 E H 8.520 -28 E CA 58.340 -28 E HA 4.070 -28 E C 175.970 -28 E CB 28.430 -29 I N 113.510 -29 I H 7.070 -29 I CA 62.740 -29 I HA 3.540 -29 I C 176.880 -29 I CB 37.770 -30 F N 121.190 -30 F H 8.140 -30 F CA 59.570 -30 F C 176.090 -30 F CB 37.370 -31 L N 123.300 -31 L H 5.970 -31 L CA 56.910 -31 L HA 3.060 -31 L C 178.300 -31 L CB 40.230 -32 R N 118.070 -32 R H 6.500 -32 R CA 58.710 -32 R HA 3.600 -32 R C 179.280 -32 R CB 28.920 -33 E N 116.830 -33 E H 7.610 -33 E CA 57.940 -33 E HA 3.980 -33 E C 179.540 -33 E CB 28.150 -34 L N 118.830 -34 L H 8.030 -34 L CA 57.660 -34 L HA 4.080 -34 L C 181.110 -34 L CB 39.600 -35 I N 122.960 -35 I H 8.440 -35 I CA 65.500 -35 I HA 3.630 -35 I C 177.780 -35 I CB 36.090 -36 S N 117.790 -36 S H 8.210 -36 S CA 62.130 -36 S HA 4.220 -36 S C 177.080 -36 S CB 62.570 -37 N N 119.610 -37 N H 7.940 -37 N CA 56.010 -37 N HA 4.340 -37 N C 178.060 -37 N CB 37.950 -38 A N 124.790 -38 A H 7.800 -38 A CA 54.900 -38 A HA 4.100 -38 A C 178.650 -38 A CB 18.020 -38 A HB 1.470 -39 S N 112.640 -39 S H 8.560 -39 S CA 61.820 -39 S C 176.750 -39 S CB 63.130 -40 D N 119.830 -40 D H 8.170 -40 D CA 57.620 -40 D HA 4.360 -40 D C 178.390 -40 D CB 40.490 -41 A N 122.800 -41 A H 7.760 -41 A CA 55.320 -41 A HA 4.110 -41 A C 182.020 -41 A CB 18.410 -41 A HB 1.610 -42 L N 124.520 -42 L H 8.280 -42 L CA 57.870 -42 L HA 3.830 -42 L C 178.230 -42 L CB 40.380 -43 D N 120.810 -43 D H 8.870 -43 D CA 57.460 -43 D C 179.380 -44 K H 7.950 -44 K CA 60.320 -44 K HA 4.120 -44 K C 180.610 -44 K CB 32.740 -45 I N 118.540 -45 I H 7.510 -45 I CA 59.990 -45 I HA 4.490 -45 I C 176.400 -45 I CB 37.950 -46 R N 128.060 -46 R H 8.640 -46 R CA 60.160 -46 R HA 3.870 -46 R C 179.810 -46 R CB 29.560 -47 Y N 118.440 -47 Y H 8.620 -47 Y CA 61.230 -47 Y HA 4.310 -47 Y C 179.630 -47 Y CB 37.470 -48 K N 120.530 -48 K H 7.900 -48 K CA 59.370 -48 K HA 4.030 -48 K C 179.080 -48 K CB 32.670 -49 S N 113.450 -49 S H 8.220 -49 S CA 60.360 -49 S HA 4.310 -49 S C 175.070 -49 S CB 63.410 -50 L N 122.110 -50 L H 7.360 -50 L CA 57.470 -50 L HA 4.120 -50 L C 179.030 -50 L CB 40.600 -51 S H 7.170 -51 S CA 58.580 -51 S HA 4.590 -51 S C 174.500 -51 S CB 63.940 -52 D N 118.570 -52 D H 7.430 -52 D CA 51.760 -52 D HA 5.060 -52 D C 173.540 -53 P CA 65.060 -53 P C 179.460 -53 P CB 31.560 -54 K N 118.420 -54 K H 8.050 -54 K CA 58.620 -54 K HA 4.070 -54 K C 179.630 -54 K CB 30.910 -55 Q N 116.540 -55 Q H 7.960 -55 Q CA 57.200 -55 Q HA 3.750 -55 Q C 177.170 -55 Q CB 27.200 -56 L N 113.590 -56 L H 7.220 -56 L CA 55.070 -56 L HA 4.220 -56 L C 179.250 -56 L CB 42.190 -57 E N 116.840 -57 E H 7.450 -57 E CA 59.350 -57 E HA 3.850 -57 E C 177.120 -57 E CB 29.310 -58 T N 105.710 -58 T H 7.040 -58 T CA 62.440 -58 T HA 3.910 -58 T C 175.850 -58 T CB 68.790 -59 E H 7.200 -59 E CA 55.360 -59 E HA 4.570 -59 E C 172.540 -59 E CB 29.260 -60 P CA 64.820 -60 P C 176.300 -60 P CB 32.140 -61 D H 8.600 -61 D CA 53.840 -61 D HA 4.890 -61 D C 175.600 -61 D CB 42.180 -61 D HB2 2.750 -62 L N 123.170 -62 L H 8.320 -62 L CA 53.830 -62 L HA 4.220 -62 L C 174.710 -62 L CB 40.180 -63 F N 120.260 -63 F H 7.610 -63 F CA 56.470 -63 F HA 4.950 -63 F C 171.750 -63 F CB 41.710 -64 I N 118.850 -64 I H 8.190 -64 I CA 60.310 -64 I HA 4.920 -64 I C 174.530 -64 I CB 39.750 -65 R N 128.930 -65 R H 10.050 -65 R CA 54.660 -65 R HA 5.560 -65 R C 175.210 -65 R CB 34.160 -66 I N 130.520 -66 I H 9.070 -66 I CA 60.470 -66 I HA 5.050 -66 I C 174.670 -66 I CB 38.870 -67 T N 122.270 -67 T H 9.260 -67 T CA 59.440 -67 T HA 4.860 -67 T C 172.820 -67 T CB 71.110 -68 P CA 62.350 -68 P C 176.370 -68 P CB 33.150 -69 K N 122.430 -69 K H 9.120 -69 K CA 53.360 -69 K HA 4.980 -69 K C 175.760 -69 K CB 31.510 -70 P CA 65.970 -70 P C 179.390 -70 P CB 31.650 -71 E N 118.740 -71 E H 9.500 -71 E CA 59.180 -71 E HA 4.170 -71 E C 177.610 -71 E CB 28.050 -72 Q N 115.870 -72 Q H 7.280 -72 Q CA 55.450 -72 Q HA 4.460 -72 Q C 174.530 -73 K N 115.410 -73 K H 7.880 -73 K CA 58.400 -73 K HA 3.510 -73 K C 173.810 -73 K CB 29.170 -74 V N 116.690 -74 V H 7.150 -74 V CA 58.870 -74 V HA 5.080 -74 V C 173.400 -75 L N 126.540 -75 L H 8.480 -75 L CA 53.230 -75 L HA 4.660 -75 L C 174.750 -75 L CB 46.100 -76 E N 125.090 -76 E H 8.120 -76 E CA 54.340 -76 E HA 5.720 -76 E C 176.280 -76 E CB 31.530 -77 I N 122.820 -77 I H 9.050 -77 I CA 60.970 -77 I HA 4.690 -77 I C 174.510 -77 I CB 39.840 -78 R N 131.070 -78 R H 9.770 -78 R CA 52.900 -78 R HA 5.810 -78 R C 173.850 -78 R CB 32.900 -79 D N 122.320 -79 D H 9.590 -79 D CA 52.700 -79 D HA 5.590 -79 D C 176.850 -79 D CB 46.750 -80 S N 115.740 -80 S H 7.470 -80 S CA 54.840 -80 S C 174.110 -80 S CB 62.080 -81 G N 110.110 -81 G H 9.910 -81 G CA 44.560 -81 G C 172.450 -82 I N 116.160 -82 I H 6.880 -82 I CA 62.900 -82 I CB 39.800 -83 G N 106.360 -83 G H 7.670 -83 G CA 43.800 -83 G HA2 3.890 -83 G HA3 3.140 -83 G C 172.310 -84 M N 118.110 -84 M H 8.150 -84 M CA 54.590 -84 M HA 4.890 -84 M C 175.670 -84 M CB 36.610 -85 T N 113.790 -85 T H 9.000 -85 T CA 60.600 -85 T C 173.960 -86 K N 120.840 -86 K H 8.800 -86 K CA 61.210 -86 K C 177.930 -87 A N 116.540 -87 A H 8.020 -87 A CA 54.820 -87 A HB 1.260 -88 E H 7.640 -88 E HA 3.790 -89 L H 8.580 -90 I H 7.440 -91 N H 8.360 -91 N HA 4.540 -92 N H 9.170 -92 N C 176.900 -93 L N 115.130 -93 L H 6.840 -93 L CA 54.740 -93 L HA 4.160 -93 L C 178.250 -93 L CB 38.840 -94 G N 103.890 -94 G H 7.130 -94 G CA 47.060 -94 G C 174.450 -95 T N 111.920 -95 T H 7.680 -95 T CA 63.790 -96 I N 121.120 -96 I H 8.290 -96 I CA 61.730 -96 I HA 4.450 -101 T C 176.220 -102 K N 121.590 -102 K H 8.090 -102 K CA 59.740 -102 K C 178.670 -103 A N 120.800 -103 A H 7.890 -103 A CA 54.830 -103 A HA 4.150 -103 A C 180.550 -103 A CB 17.920 -103 A HB 1.660 -104 F N 120.340 -104 F H 8.320 -104 F CA 59.240 -104 F CB 37.990 -105 M N 117.550 -105 M H 8.000 -105 M CA 59.730 -105 M C 179.540 -105 M CB 31.990 -106 E N 119.770 -106 E H 8.100 -106 E CA 59.230 -106 E HA 3.900 -106 E C 179.450 -106 E CB 28.720 -107 A N 124.250 -107 A H 7.750 -107 A CA 55.060 -107 A HA 4.120 -107 A C 181.190 -107 A CB 17.060 -107 A HB 1.330 -108 L N 120.590 -108 L H 8.320 -108 L CA 57.670 -108 L C 181.300 -108 L CB 40.820 -109 S N 116.010 -109 S H 7.820 -109 S CA 61.320 -109 S HA 4.210 -109 S C 174.690 -110 A N 122.540 -110 A H 7.390 -110 A CA 51.740 -110 A HA 4.510 -110 A C 177.620 -110 A CB 18.610 -110 A HB 1.470 -111 G N 106.310 -111 G H 7.680 -111 G CA 45.390 -111 G HA2 4.410 -111 G HA3 3.720 -111 G C 174.970 -112 A N 123.260 -112 A H 8.030 -112 A CA 52.290 -112 A HA 4.350 -112 A C 175.340 -112 A HB 1.250 -113 D N 118.300 -113 D H 8.000 -113 D CA 53.470 -113 D HA 4.780 -113 D C 177.400 -113 D CB 44.000 -114 V N 121.550 -114 V H 8.020 -114 V CA 64.890 -114 V C 175.680 -115 S N 114.190 -115 S H 8.650 -115 S CA 61.010 -115 S C 176.000 -115 S CB 62.800 -116 M N 120.480 -116 M H 8.050 -116 M CA 56.460 -116 M HA 4.540 -116 M C 176.630 -116 M CB 32.430 -117 I N 119.690 -117 I H 7.810 -117 I CA 65.280 -117 I C 175.590 -117 I CB 36.880 -118 G N 109.620 -118 G H 7.930 -118 G CA 46.710 -118 G HA2 4.180 -118 G HA3 3.790 -118 G C 177.880 -119 Q N 120.670 -119 Q H 8.060 -119 Q CA 57.290 -119 Q HA 4.060 -119 Q C 176.830 -119 Q CB 27.510 -120 F N 115.680 -120 F H 7.360 -120 F CA 58.050 -120 F HA 4.520 -120 F C 176.140 -120 F CB 39.950 -121 G N 106.060 -121 G H 7.710 -121 G CA 46.390 -121 G HA2 4.140 -121 G HA3 4.030 -121 G C 175.060 -122 V N 108.480 -122 V H 6.690 -122 V CA 59.730 -122 V HA 4.950 -122 V C 175.770 -122 V CB 30.570 -123 G N 108.560 -123 G H 8.860 -123 G CA 47.600 -123 G C 175.580 -124 F N 124.180 -124 F H 9.030 -124 F CA 61.320 -124 F C 174.890 -124 F CB 40.160 -125 Y N 109.880 -125 Y H 7.240 -125 Y CA 61.120 -125 Y C 176.730 -125 Y CB 37.320 -126 S N 114.130 -126 S H 8.110 -126 S CA 61.960 -126 S HA 4.540 -126 S C 175.920 -126 S CB 62.820 -127 L N 123.260 -127 L H 7.610 -127 L CA 58.150 -127 L C 177.500 -127 L CB 39.970 -128 F N 118.430 -128 F H 7.470 -128 F CA 60.760 -128 F HA 4.960 -128 F C 175.630 -128 F CB 37.190 -129 L N 118.120 -129 L H 8.080 -129 L CA 57.520 -129 L HA 4.280 -129 L C 178.990 -129 L CB 42.810 -130 V N 104.040 -130 V H 6.890 -130 V CA 60.350 -130 V HA 4.540 -130 V C 172.920 -130 V CB 32.920 -131 A N 124.910 -131 A H 7.740 -131 A CA 50.960 -131 A HA 5.040 -131 A C 175.310 -131 A CB 21.870 -131 A HB 1.030 -132 D N 117.550 -132 D H 8.260 -132 D CA 54.230 -132 D HA 4.910 -132 D C 175.660 -132 D CB 42.160 -133 R N 115.250 -133 R H 7.560 -133 R CA 55.040 -133 R HA 5.060 -133 R C 172.990 -133 R CB 32.950 -134 V N 121.850 -134 V H 8.740 -134 V HA 5.720 -134 V C 173.600 -134 V CB 34.780 -135 Q N 123.390 -135 Q H 8.930 -135 Q CA 54.020 -135 Q HA 5.650 -135 Q C 174.630 -135 Q CB 30.930 -135 Q HE22 9.090 -136 V N 125.710 -136 V H 10.460 -136 V CA 61.600 -136 V HA 4.890 -136 V C 174.410 -136 V CB 32.370 -137 I N 130.520 -137 I H 9.610 -137 I CA 59.990 -137 I HA 5.180 -137 I C 175.820 -137 I CB 39.370 -138 S N 119.670 -138 S H 9.260 -138 S CA 57.190 -138 S HA 5.540 -138 S C 171.790 -138 S CB 67.010 -138 S HB2 3.420 -138 S HB3 3.880 -139 K N 127.610 -139 K H 9.370 -139 K CA 53.870 -139 K HA 4.820 -139 K C 173.910 -139 K CB 36.490 -140 S N 123.590 -140 S H 9.320 -140 S CA 55.150 -140 S HA 4.950 -140 S C 176.830 -140 S CB 63.490 -141 N N 126.780 -141 N H 10.390 -141 N CA 55.370 -141 N HA 4.380 -141 N C 176.990 -141 N CB 37.050 -142 D N 116.430 -142 D H 8.260 -142 D CA 54.630 -142 D C 174.800 -142 D CB 41.900 -143 D N 121.330 -143 D H 8.030 -143 D HA 5.030 -143 D C 174.140 -143 D CB 45.050 -144 E N 116.550 -144 E H 9.150 -144 E CA 54.460 -144 E HA 4.450 -144 E C 174.170 -145 Q N 119.900 -145 Q H 8.410 -145 Q CA 56.530 -145 Q HA 5.130 -145 Q C 175.780 -145 Q NE2 122.150 -145 Q HE21 7.800 -146 Y N 125.530 -146 Y H 8.690 -146 Y CA 58.810 -146 Y HA 5.030 -146 Y C 173.930 -146 Y CB 45.700 -147 I N 116.350 -147 I H 9.210 -147 I CA 60.300 -147 I HA 5.150 -147 I C 176.050 -147 I CB 41.740 -148 W N 134.910 -148 W H 10.370 -148 W CA 55.990 -148 W HA 5.920 -148 W C 175.620 -148 W CB 34.650 -149 E N 129.020 -149 E H 9.060 -149 E CA 55.340 -149 E HA 5.660 -149 E C 174.340 -149 E CB 33.080 -150 S N 116.180 -150 S H 8.210 -150 S CA 57.910 -150 S HA 4.800 -150 S C 173.490 -150 S CB 67.660 -151 N N 125.340 -151 N H 8.570 -151 N CA 52.510 -151 N HA 5.330 -151 N C 175.090 -151 N CB 38.600 -152 A N 117.850 -152 A H 8.590 -152 A CA 53.620 -152 A HA 3.920 -152 A C 176.700 -152 A CB 16.640 -152 A HB 1.140 -153 G N 106.510 -153 G H 8.110 -153 G CA 45.240 -153 G HA2 4.290 -153 G HA3 3.870 -153 G C 175.350 -154 G N 106.030 -154 G H 8.400 -154 G CA 46.490 -154 G HA2 4.220 -154 G C 174.570 -155 S N 115.050 -155 S H 7.980 -155 S CA 56.990 -155 S HA 5.390 -155 S C 172.340 -155 S CB 66.860 -156 F N 119.320 -156 F H 8.770 -156 F CA 55.270 -156 F HA 5.200 -156 F C 172.940 -156 F CB 41.050 -157 T N 110.210 -157 T H 8.540 -157 T CA 59.330 -157 T HA 5.610 -157 T C 174.880 -157 T CB 72.260 -158 V N 120.870 -158 V H 9.060 -158 V CA 61.750 -158 V HA 5.540 -158 V C 176.290 -158 V CB 34.900 -159 T N 124.960 -159 T H 9.320 -159 T CA 61.630 -159 T HA 5.040 -159 T C 173.560 -160 L N 131.260 -160 L H 9.000 -160 L CA 56.940 -160 L C 176.670 -160 L CB 41.370 -161 D N 127.120 -161 D H 8.470 -161 D CA 54.540 -161 D HA 4.420 -161 D C 177.240 -162 E N 128.340 -162 E H 8.800 -162 E CA 55.330 -162 E HA 4.700 -162 E C 176.350 -162 E CB 30.540 -163 V N 115.120 -163 V H 8.640 -163 V CA 62.660 -163 V HA 4.470 -163 V C 176.270 -163 V CB 34.670 -164 N N 121.540 -164 N H 9.890 -164 N CA 54.260 -164 N HA 4.810 -164 N C 176.150 -164 N CB 39.220 -165 E N 120.630 -165 E H 8.820 -165 E CA 56.730 -165 E HA 4.120 -165 E C 175.730 -165 E CB 29.200 -166 R N 121.350 -166 R H 8.630 -166 R CA 54.960 -166 R HA 4.410 -166 R C 177.800 -166 R CB 30.320 -167 I N 123.350 -167 I H 8.530 -167 I CA 60.510 -167 I HA 4.170 -167 I C 176.380 -167 I CB 39.340 -168 G N 114.380 -168 G H 8.380 -168 G CA 47.840 -168 G HA2 3.640 -168 G C 174.490 -169 R N 118.900 -169 R H 7.330 -169 R CA 57.010 -169 R C 174.240 -169 R CB 30.780 -170 G N 116.410 -170 G H 9.320 -170 G CA 43.630 -170 G C 171.980 -171 T N 116.470 -171 T H 7.850 -171 T CA 61.800 -171 T HA 5.340 -171 T C 173.250 -171 T CB 72.440 -172 I N 125.350 -172 I H 9.990 -172 I CA 61.420 -172 I HA 4.500 -172 I C 174.740 -172 I CB 41.420 -173 L N 128.600 -173 L H 9.130 -173 L CA 53.860 -173 L HA 4.900 -173 L C 175.140 -173 L CB 42.350 -174 R N 125.360 -174 R H 9.670 -174 R CA 55.350 -174 R HA 4.480 -174 R C 173.150 -174 R CB 31.000 -175 L N 125.760 -175 L H 8.830 -175 L CA 54.680 -175 L HA 4.440 -175 L CB 42.150 -176 F N 123.930 -176 F H 8.150 -176 F CA 57.350 -176 F HA 4.580 -176 F C 175.200 -176 F CB 36.440 -177 L N 122.040 -177 L H 7.750 -177 L CA 55.630 -177 L HA 4.340 -177 L C 177.780 -177 L CB 42.260 -178 K N 120.240 -178 K H 8.480 -178 K CA 56.420 -178 K HA 4.270 -178 K C 178.390 -178 K CB 34.340 -179 D N 119.150 -179 D H 8.660 -179 D CA 57.380 -179 D HA 4.310 -179 D C 177.140 -179 D CB 40.620 -180 D N 114.130 -180 D H 8.440 -180 D CA 53.390 -180 D HA 4.840 -180 D C 177.350 -180 D CB 39.480 -181 Q N 120.020 -181 Q H 8.020 -181 Q CA 54.040 -181 Q HA 4.960 -181 Q C 175.730 -181 Q CB 27.570 -182 L N 115.270 -182 L H 7.730 -182 L CA 56.430 -182 L HA 4.040 -182 L C 179.920 -182 L CB 38.520 -183 E N 121.130 -183 E H 8.700 -183 E CA 58.250 -183 E C 176.750 -183 E CB 28.190 -184 Y N 114.750 -184 Y H 6.720 -184 Y CA 60.310 -184 Y HA 4.190 -184 Y CB 36.800 -185 L N 111.250 -185 L H 7.360 -185 L CA 54.020 -185 L HA 4.370 -185 L C 177.010 -185 L CB 41.710 -186 E N 117.830 -186 E H 7.460 -186 E CA 55.360 -186 E HA 4.320 -186 E C 177.090 -186 E CB 29.540 -187 E N 127.570 -187 E H 9.060 -187 E CA 60.770 -187 E C 177.840 -187 E CB 29.200 -188 K N 116.950 -188 K H 8.890 -188 K CA 59.880 -188 K HA 3.930 -188 K C 178.870 -188 K CB 31.730 -189 R N 120.210 -189 R H 6.910 -189 R CA 57.200 -189 R HA 4.220 -189 R C 178.110 -189 R CB 29.400 -190 I N 118.820 -190 I H 8.130 -190 I CA 65.660 -190 I HA 3.460 -190 I C 178.360 -190 I CB 37.610 -191 K N 116.720 -191 K H 8.470 -191 K CA 60.550 -191 K HA 3.790 -191 K C 179.290 -191 K CB 32.070 -192 E N 119.810 -192 E H 7.670 -192 E CA 59.170 -192 E HA 4.020 -192 E C 179.060 -192 E CB 29.260 -193 V N 121.120 -193 V H 8.030 -193 V CA 66.730 -193 V C 178.960 -193 V CB 31.230 -194 I N 120.000 -194 I H 8.370 -194 I CA 65.040 -194 I HA 3.600 -194 I C 178.320 -194 I CB 37.360 -195 K H 7.890 -195 K CA 58.620 -195 K C 177.970 -196 R N 115.950 -196 R H 7.500 -196 R CA 58.390 -196 R HA 3.980 -196 R C 178.360 -196 R CB 30.420 -197 H N 113.540 -197 H H 7.710 -197 H CA 57.440 -197 H HA 4.890 -197 H C 177.280 -197 H CB 33.550 -198 S N 116.040 -198 S H 8.420 -198 S CA 58.250 -198 S C 175.280 -198 S CB 63.780 -199 E H 8.010 -199 E HA 3.830 -200 F H 8.030 -200 F HA 4.660 -200 F HB2 2.900 -200 F HB3 3.270 -201 V H 7.220 -201 V HA 3.970 -202 A H 8.930 -202 A HA 4.090 -202 A HB 1.080 -203 Y H 6.700 -205 I H 7.990 -205 I HA 4.670 -206 Q H 9.550 -206 Q HA 4.420 -207 L H 7.720 -207 L HA 4.700 -207 L HB2 1.510 -207 L HB3 1.710 - -S2 -8 0.825797360518 F -11 0.891544283705 E -12 0.877264407379 I -13 0.867441218704 T -14 0.865463313751 Q -15 0.875544557188 L -16 0.883001095029 M -17 0.886512534255 S -18 0.882487964513 L -19 0.869573915188 I -20 0.839322939327 I -21 0.788634666637 N -22 0.729925173561 T -31 0.921863493978 L -36 0.870037144009 S -38 0.85576095906 A -40 0.904029248717 D -103 0.869895583202 A -111 0.79634261304 G -175 0.65433063302 L -188 0.893535605131 K -189 0.87323977344 R -192 0.898352050492 E - -pH -8.00 diff --git a/train_model/shifts/R151_bmr4127.tab b/train_model/shifts/R151_bmr4127.tab deleted file mode 100644 index e5e1986..0000000 --- a/train_model/shifts/R151_bmr4127.tab +++ /dev/null @@ -1,1303 +0,0 @@ -DATA SEQUENCE KVEDPKDFPSELLSFLSHAVFSNRTLACFAIYTTKEKAALLYKKIMEKYSVTFISRHNSYNHNILFFLTPHRHRVSAINNYAQKLCTFSFLICKGVNKEYLMYSALTRDPFSVIEESLPGGLKEHDFNPESS - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -131 K H 8.420 -131 K HA 4.340 -131 K HB2 1.770 -131 K HB3 1.710 -131 K HG2 1.370 -131 K HG3 1.330 -131 K HD2 1.620 -131 K HE2 2.950 -131 K C 173.500 -131 K CA 56.270 -131 K N 123.520 -132 V H 8.230 -132 V HA 4.040 -132 V HB 1.970 -132 V HG1 0.870 -132 V HG2 0.870 -132 V C 175.700 -132 V CA 62.070 -132 V CB 32.270 -132 V CG1 20.270 -132 V CG2 20.270 -132 V N 122.720 -133 E H 8.430 -133 E HA 4.230 -133 E HB2 2.180 -133 E HB3 2.130 -133 E HG2 1.870 -133 E HG3 1.730 -133 E CA 55.670 -134 D H 8.280 -134 D HA 4.350 -134 D HB2 2.150 -134 D HB3 1.810 -134 D C 175.400 -134 D CA 52.470 -134 D N 123.720 -135 P HA 4.080 -135 P HG2 1.480 -135 P HG3 0.820 -135 P HD2 3.040 -135 P HD3 0.990 -135 P CA 62.570 -135 P CD 49.070 -136 K H 8.450 -136 K HA 4.250 -136 K HB2 1.640 -136 K HB3 1.580 -136 K HG2 1.360 -136 K HG3 1.770 -136 K HD2 1.920 -136 K HD3 1.790 -136 K HE2 2.940 -136 K HE3 2.160 -136 K C 174.700 -136 K CA 55.170 -136 K N 117.620 -137 D H 7.790 -137 D HA 4.720 -137 D HB2 2.760 -137 D HB3 2.520 -137 D CA 51.570 -138 F H 10.330 -138 F HA 4.110 -138 F HB2 2.510 -138 F HD1 7.030 -138 F HE1 7.000 -138 F C 175.200 -138 F CA 58.170 -138 F CB 39.370 -138 F N 119.520 -139 P HA 4.380 -139 P HB2 2.670 -139 P HG2 2.190 -139 P HG3 2.110 -139 P HD2 3.200 -139 P HD3 3.140 -139 P CA 63.170 -139 P CG 26.570 -139 P CD 50.470 -140 S H 8.450 -140 S HA 3.910 -140 S HB2 3.880 -140 S C 176.600 -140 S CA 61.670 -140 S N 119.220 -141 E H 10.820 -141 E HA 4.080 -141 E HB2 2.200 -141 E HB3 2.120 -141 E HG2 2.540 -141 E HG3 2.420 -141 E C 175.400 -141 E CA 59.370 -141 E CG 36.370 -141 E N 121.420 -142 L H 8.080 -142 L HA 4.460 -142 L HB2 1.530 -142 L HB3 0.910 -142 L HG 1.430 -142 L HD1 0.580 -142 L HD2 0.430 -142 L C 176.900 -142 L CA 53.270 -142 L CD1 21.070 -142 L CD2 27.170 -142 L N 115.720 -143 L H 6.980 -143 L HA 3.640 -143 L HB2 1.700 -143 L HB3 1.390 -143 L HG 1.750 -143 L HD1 0.830 -143 L HD2 0.730 -143 L C 176.700 -143 L CA 58.470 -143 L CB 41.170 -143 L CD1 24.770 -143 L CD2 23.070 -143 L N 116.020 -144 S H 8.160 -144 S HA 4.180 -144 S HB2 3.510 -144 S C 179.000 -144 S CA 60.170 -144 S CB 62.070 -144 S N 112.020 -145 F H 7.160 -145 F HA 4.720 -145 F HB2 3.530 -145 F HB3 2.960 -145 F HD1 6.980 -145 F HE1 7.150 -145 F HZ 6.980 -145 F C 174.400 -145 F CA 54.870 -145 F CB 39.470 -145 F CD1 130.470 -145 F CE1 131.670 -145 F N 118.320 -146 L H 7.080 -146 L HA 4.450 -146 L HB2 1.280 -146 L HB3 0.960 -146 L HG 1.550 -146 L HD1 0.220 -146 L HD2 0.030 -146 L CA 53.470 -146 L CB 44.070 -146 L CD1 23.070 -146 L CD2 26.570 -147 S H 8.110 -147 S HA 4.340 -147 S HB2 3.510 -147 S HB3 3.410 -147 S CA 56.570 -147 S CB 62.570 -147 S N 112.620 -148 H H 4.600 -148 H HB2 3.280 -148 H HB3 2.850 -148 H HD2 7.010 -148 H HE1 7.540 -148 H CA 56.270 -148 H CB 30.670 -148 H CD2 118.970 -148 H CE1 137.570 -149 A H 7.660 -149 A HA 4.530 -149 A HB 1.270 -149 A CA 51.370 -149 A CB 17.670 -149 A N 125.020 -150 V H 8.240 -150 V HA 3.940 -150 V HB 1.970 -150 V HG1 0.780 -150 V HG2 0.630 -150 V C 177.500 -150 V CA 63.770 -150 V CB 31.470 -150 V CG1 21.370 -150 V CG2 19.270 -150 V N 120.620 -151 F H 8.320 -151 F HA 4.820 -151 F HB2 2.950 -151 F HB3 3.320 -151 F HD1 7.250 -151 F HE1 7.320 -151 F CA 56.870 -151 F CD1 131.670 -151 F CE1 131.670 -152 S H 7.760 -152 S HA 4.400 -152 S HB2 4.050 -152 S HB3 3.790 -152 S C 175.000 -152 S CA 58.270 -152 S N 115.320 -153 N HA 4.700 -153 N HB2 2.820 -153 N HD21 7.570 -153 N HD22 6.930 -153 N CA 52.870 -153 N ND2 108.200 -154 R H 8.080 -154 R HA 4.280 -154 R HB2 1.730 -154 R HG2 1.540 -154 R HD2 3.150 -154 R C 174.400 -154 R CA 56.270 -154 R N 121.120 -155 T H 8.390 -155 T HA 4.530 -155 T HB 3.910 -155 T HG2 1.090 -155 T C 175.100 -155 T CA 59.370 -155 T CB 69.770 -155 T CG2 21.670 -155 T N 114.520 -156 L H 8.880 -156 L HA 4.650 -156 L HB2 1.410 -156 L HB3 1.340 -156 L HG 1.450 -156 L HD1 0.750 -156 L HD2 0.700 -156 L C 173.300 -156 L CA 54.470 -156 L CG 27.270 -156 L CD1 24.570 -156 L CD2 26.270 -156 L N 122.620 -157 A H 8.720 -157 A HA 4.990 -157 A HB 1.320 -157 A C 173.900 -157 A CA 50.270 -157 A CB 20.170 -157 A N 120.220 -158 C H 6.150 -158 C HA 4.950 -158 C HB2 2.610 -158 C HB3 2.320 -158 C C 174.300 -158 C CA 57.270 -158 C N 119.320 -159 F H 8.040 -159 F HA 4.670 -159 F HB2 2.280 -159 F HB3 1.090 -159 F HD1 6.470 -159 F HE1 7.070 -159 F HZ 7.390 -159 F C 171.300 -159 F CA 55.870 -159 F CB 44.670 -159 F N 124.720 -160 A H 8.770 -160 A HA 5.780 -160 A HB 1.120 -160 A C 171.100 -160 A CA 49.670 -160 A CB 22.870 -160 A N 118.120 -161 I H 9.550 -161 I HA 5.420 -161 I HB 1.710 -161 I HG12 1.890 -161 I HG13 1.100 -161 I HG2 0.690 -161 I HD1 0.860 -161 I C 175.200 -161 I CA 59.770 -161 I CB 43.670 -161 I CG2 16.570 -161 I CD1 13.570 -161 I N 120.420 -162 Y H 9.500 -162 Y HA 5.700 -162 Y HB2 1.700 -162 Y HB3 2.640 -162 Y HD1 7.020 -162 Y HE1 6.920 -162 Y C 172.700 -162 Y CA 51.570 -162 Y CB 38.870 -162 Y CE1 117.970 -162 Y N 131.920 -163 T H 8.730 -163 T HA 3.180 -163 T HB 3.960 -163 T HG2 0.960 -163 T C 173.000 -163 T CA 59.870 -163 T CB 67.270 -163 T CG2 16.870 -163 T N 120.020 -164 T H 8.240 -164 T HA 4.840 -164 T HB 4.900 -164 T HG2 1.500 -164 T C 172.300 -164 T CA 60.470 -164 T CG2 23.270 -164 T N 110.720 -165 K H 9.620 -165 K HA 3.850 -165 K HB2 1.870 -165 K HB3 1.750 -165 K HG2 1.440 -165 K HG3 1.390 -165 K HD2 1.700 -165 K HD3 1.670 -165 K HE2 2.970 -165 K C 175.100 -165 K CA 59.770 -165 K CG 24.070 -165 K CD 29.070 -165 K CE 41.170 -165 K N 121.620 -166 E H 8.820 -166 E HA 3.990 -166 E HB2 2.050 -166 E HB3 1.940 -166 E HG2 2.310 -166 E HG3 2.270 -166 E C 177.600 -166 E CA 59.670 -166 E N 117.320 -167 K H 7.420 -167 K HA 4.120 -167 K HB2 2.140 -167 K HB3 1.730 -167 K HG2 1.520 -167 K HE2 2.890 -167 K C 179.300 -167 K CA 56.270 -167 K N 116.820 -168 A H 9.140 -168 A HA 3.840 -168 A HB 1.450 -168 A C 177.900 -168 A CA 55.170 -168 A CB 19.270 -168 A N 123.120 -169 A H 7.950 -169 A HA 3.710 -169 A HB 1.400 -169 A C 178.300 -169 A CA 55.270 -169 A CB 17.370 -169 A N 119.520 -170 L H 6.940 -170 L HA 4.190 -170 L HB2 1.840 -170 L HB3 1.730 -170 L HG 1.490 -170 L HD1 0.900 -170 L HD2 0.860 -170 L C 178.800 -170 L CA 57.370 -170 L CD1 23.770 -170 L CD2 25.170 -170 L N 118.420 -171 L H 8.820 -171 L HA 3.740 -171 L HB2 1.870 -171 L HB3 1.150 -171 L HG 1.840 -171 L HD1 0.720 -171 L HD2 0.700 -171 L C 178.300 -171 L CA 57.270 -171 L CD1 23.670 -171 L CD2 25.970 -171 L N 118.520 -172 Y H 8.290 -172 Y HA 3.770 -172 Y HB2 2.980 -172 Y HB3 2.940 -172 Y HD1 6.640 -172 Y HE1 6.340 -172 Y HH 5.960 -172 Y C 176.600 -172 Y CA 62.070 -172 Y CD1 132.870 -172 Y CE1 117.870 -172 Y N 120.420 -173 K H 6.860 -173 K HA 4.010 -173 K HB2 1.930 -173 K HB3 1.880 -173 K HG2 1.690 -173 K HG3 1.470 -173 K HE2 3.000 -173 K HE3 2.150 -173 K C 176.600 -173 K CA 58.270 -173 K N 112.820 -174 K H 7.760 -174 K HA 4.040 -174 K HB2 1.640 -174 K HG2 1.540 -174 K HG3 1.320 -174 K HD2 2.280 -174 K HD3 2.250 -174 K HE2 2.930 -174 K HE3 2.800 -174 K C 178.800 -174 K CA 57.770 -174 K N 117.520 -175 I H 9.350 -175 I HA 3.440 -175 I HB 1.530 -175 I HG12 1.330 -175 I HG13 1.020 -175 I HG2 -0.430 -175 I HD1 0.470 -175 I C 178.600 -175 I CA 63.770 -175 I CG1 29.470 -175 I CG2 15.970 -175 I CD1 12.170 -175 I N 119.720 -176 M H 6.780 -176 M HA 3.700 -176 M HB2 2.140 -176 M HB3 2.050 -176 M HG2 2.300 -176 M HG3 2.200 -176 M HE 1.700 -176 M C 176.700 -176 M CA 59.670 -176 M CG 30.370 -176 M CE 16.370 -176 M N 117.420 -177 E H 7.200 -177 E HA 3.980 -177 E HB2 1.940 -177 E HG2 2.300 -177 E HG3 2.130 -177 E C 176.800 -177 E CA 58.070 -177 E CG 35.370 -177 E N 115.520 -178 K H 8.210 -178 K HA 3.710 -178 K HB2 1.430 -178 K HB3 0.930 -178 K HG2 -0.560 -178 K HG3 -0.590 -178 K HD2 1.030 -178 K HD3 0.650 -178 K HE2 2.260 -178 K HE3 2.140 -178 K C 174.100 -178 K CA 57.670 -178 K CG 22.970 -178 K CD 27.170 -178 K CE 41.470 -178 K N 119.720 -179 Y H 7.820 -179 Y HA 4.420 -179 Y HB2 3.090 -179 Y HB3 2.150 -179 Y HD1 6.490 -179 Y HE1 5.890 -179 Y C 177.100 -179 Y CA 57.970 -179 Y CD1 131.470 -179 Y CE1 116.770 -179 Y N 111.420 -180 S H 7.420 -180 S HA 4.090 -180 S HB2 3.880 -180 S C 174.400 -180 S CA 57.770 -180 S N 114.320 -181 V H 6.410 -181 V HA 3.990 -181 V HB 2.680 -181 V HG1 0.820 -181 V HG2 0.640 -181 V C 174.100 -181 V CA 62.170 -181 V CB 30.470 -181 V CG1 23.570 -181 V CG2 19.270 -181 V N 105.720 -182 T H 8.510 -182 T HA 4.120 -182 T HB 3.920 -182 T HG2 1.130 -182 T C 175.000 -182 T CA 63.270 -182 T CB 68.270 -182 T CG2 22.470 -182 T N 116.020 -183 F H 7.450 -183 F HA 4.170 -183 F HB2 3.220 -183 F HB3 2.320 -183 F HD1 7.050 -183 F HE1 7.750 -183 F HZ 8.030 -183 F C 175.200 -183 F CA 58.370 -183 F CB 42.870 -183 F CE1 131.370 -183 F CZ 132.470 -183 F N 119.220 -184 I H 7.650 -184 I HA 5.340 -184 I HB 1.570 -184 I HG12 1.880 -184 I HG13 1.000 -184 I HG2 0.300 -184 I HD1 0.480 -184 I C 171.300 -184 I CA 58.870 -184 I CG2 13.770 -184 I CD1 15.370 -184 I N 126.420 -185 S H 9.910 -185 S HA 5.120 -185 S HB2 4.360 -185 S HB3 3.870 -185 S C 169.200 -185 S CA 57.870 -185 S N 118.620 -186 R H 9.130 -186 R HA 5.590 -186 R HB2 1.840 -186 R HB3 1.260 -186 R HG2 1.460 -186 R HG3 1.400 -186 R HD2 3.430 -186 R HD3 2.710 -186 R C 171.800 -186 R CA 54.970 -186 R N 121.920 -187 H H 9.810 -187 H HA 5.450 -187 H HB2 2.890 -187 H HB3 3.230 -187 H HD2 6.980 -187 H HE1 6.940 -187 H C 174.500 -187 H CA 54.970 -187 H CE1 137.170 -187 H N 124.820 -188 N H 8.970 -188 N HA 4.770 -188 N HB2 2.900 -188 N HB3 2.650 -188 N HD21 7.610 -188 N HD22 7.020 -188 N C 175.500 -188 N CA 54.870 -188 N CB 39.870 -188 N N 122.320 -188 N ND2 111.200 -189 S H 7.960 -189 S HA 4.720 -189 S HB2 3.760 -189 S HB3 3.680 -189 S C 173.900 -189 S CA 56.770 -189 S CB 63.870 -189 S N 115.320 -190 Y H 9.210 -190 Y HA 3.780 -190 Y HB2 3.260 -190 Y HB3 3.100 -190 Y HD1 7.110 -190 Y HE1 6.740 -190 Y C 172.500 -190 Y CA 60.670 -190 Y CB 35.370 -190 Y CD1 132.870 -190 Y CE1 117.470 -190 Y N 126.820 -191 N H 8.670 -191 N HA 4.500 -191 N HB2 2.750 -191 N HB3 2.650 -191 N HD21 7.520 -191 N HD22 6.940 -191 N C 174.800 -191 N CA 54.770 -191 N CB 38.070 -191 N N 114.220 -191 N ND2 109.300 -192 H H 8.590 -192 H HA 5.270 -192 H HB2 3.210 -192 H HB3 3.990 -192 H HD2 6.860 -192 H HE1 7.790 -192 H C 173.700 -192 H CA 55.470 -192 H CB 32.570 -192 H CD2 117.970 -192 H CE1 138.670 -192 H N 120.720 -193 N H 9.540 -193 N HA 6.230 -193 N HB2 2.540 -193 N HB3 2.430 -193 N HD21 7.870 -193 N HD22 6.760 -193 N C 175.700 -193 N CA 51.670 -193 N CB 46.370 -193 N N 121.820 -193 N ND2 105.800 -194 I H 8.950 -194 I HA 5.680 -194 I HB 1.330 -194 I HG12 1.730 -194 I HG13 0.770 -194 I HG2 0.940 -194 I HD1 0.400 -194 I C 172.700 -194 I CA 59.170 -194 I CB 42.970 -194 I CG1 30.170 -194 I CG2 17.470 -194 I CD1 14.570 -194 I N 117.720 -195 L H 10.010 -195 L HA 5.870 -195 L HB2 1.740 -195 L HB3 1.820 -195 L HG 1.770 -195 L HD1 1.130 -195 L HD2 1.070 -195 L C 175.100 -195 L CA 52.870 -195 L CB 46.370 -195 L CG 27.270 -195 L CD1 25.370 -195 L CD2 26.270 -195 L N 128.420 -196 F H 9.790 -196 F HA 5.430 -196 F HB2 3.840 -196 F HB3 2.570 -196 F HD1 7.330 -196 F HE1 7.040 -196 F HZ 6.970 -196 F C 173.700 -196 F CA 56.470 -196 F CB 42.170 -196 F CE1 130.470 -196 F N 127.620 -197 F H 8.250 -197 F HA 5.340 -197 F HB2 3.390 -197 F HB3 2.910 -197 F HD1 6.720 -197 F HE1 6.620 -197 F HZ 6.640 -197 F C 173.000 -197 F CA 56.270 -197 F CB 39.970 -197 F CD1 132.870 -197 F N 119.720 -198 L H 8.480 -198 L HA 5.520 -198 L HB2 1.510 -198 L HB3 1.710 -198 L HG 1.560 -198 L HD1 0.810 -198 L HD2 0.810 -198 L CA 53.470 -198 L CG 28.270 -198 L CD1 25.870 -198 L CD2 25.870 -199 T H 9.260 -199 T HA 5.010 -199 T HB 4.980 -199 T HG2 1.290 -199 T C 176.700 -199 T CA 58.170 -199 T CB 68.370 -199 T CG2 19.970 -199 T N 112.720 -200 P HA 4.110 -200 P HB2 2.270 -200 P HG2 1.870 -200 P HD2 4.120 -200 P HD3 3.770 -200 P CA 63.370 -200 P CD 51.670 -201 H H 7.110 -201 H HA 4.810 -201 H HB2 3.080 -201 H HB3 2.660 -201 H HD2 6.990 -201 H HE1 7.820 -201 H C 175.500 -201 H CA 52.970 -201 H CB 32.970 -201 H CD2 118.870 -201 H N 115.920 -202 R H 8.500 -202 R HA 4.610 -202 R HB2 1.480 -202 R HB3 1.660 -202 R HG2 1.080 -202 R HD2 3.090 -202 R HD3 2.890 -202 R CA 55.670 -202 R CD 42.870 -202 R N 119.920 -203 H H 9.430 -203 H HA 4.910 -203 H HB2 2.510 -203 H HB3 2.950 -203 H HD2 7.070 -203 H HE1 7.800 -203 H C 175.400 -203 H CA 54.970 -203 H CB 35.870 -203 H CD2 119.870 -203 H N 117.520 -204 R H 9.170 -204 R HA 4.760 -204 R HB2 1.720 -204 R HB3 1.770 -204 R HG2 2.120 -204 R HG3 1.640 -204 R HD2 3.270 -204 R HD3 3.230 -204 R C 175.000 -204 R CA 56.070 -204 R CD 43.270 -204 R N 121.920 -205 V H 9.250 -205 V HA 3.470 -205 V HB 2.130 -205 V HG1 0.990 -205 V HG2 1.210 -205 V C 177.300 -205 V CA 66.770 -205 V CB 31.270 -205 V CG1 21.670 -205 V CG2 23.570 -205 V N 125.120 -206 S H 8.570 -206 S HA 4.090 -206 S HB2 3.940 -206 S C 177.200 -206 S CA 60.370 -206 S N 112.020 -207 A H 7.070 -207 A HA 4.240 -207 A HB 1.610 -207 A C 175.700 -207 A CA 54.770 -207 A N 125.320 -208 I H 6.960 -208 I HA 3.700 -208 I HB 1.560 -208 I HG12 0.520 -208 I HG13 -0.460 -208 I HG2 0.520 -208 I HD1 -0.780 -208 I C 179.300 -208 I CA 62.170 -208 I CB 35.070 -208 I CG1 25.970 -208 I CG2 17.470 -208 I CD1 7.870 -208 I N 119.920 -209 N H 8.640 -209 N HA 4.170 -209 N HB2 2.480 -209 N HB3 2.730 -209 N HD21 7.520 -209 N HD22 6.860 -209 N C 177.400 -209 N CA 57.270 -209 N N 117.520 -209 N ND2 108.700 -210 N H 8.310 -210 N HA 4.320 -210 N HB2 2.930 -210 N HB3 2.780 -210 N HD21 7.610 -210 N HD22 6.950 -210 N C 176.000 -210 N CA 56.070 -210 N CB 38.170 -210 N N 116.120 -210 N ND2 107.600 -211 Y H 7.570 -211 Y HA 4.080 -211 Y HB2 3.200 -211 Y HB3 3.060 -211 Y HD1 6.890 -211 Y HE1 6.380 -211 Y C 176.600 -211 Y CA 61.270 -211 Y CD1 132.870 -211 Y CE1 116.870 -211 Y N 119.620 -212 A H 8.370 -212 A HA 3.550 -212 A HB 1.280 -212 A C 176.300 -212 A CA 54.670 -212 A CB 18.270 -212 A N 119.320 -213 Q H 8.810 -213 Q HA 3.750 -213 Q HB2 1.990 -213 Q HG2 2.420 -213 Q HG3 2.360 -213 Q HE21 7.300 -213 Q HE22 6.820 -213 Q C 178.600 -213 Q CA 58.670 -213 Q CB 27.770 -213 Q CG 33.670 -213 Q N 115.720 -213 Q NE2 107.300 -214 K H 7.150 -214 K HA 3.900 -214 K HB2 1.730 -214 K HG2 1.590 -214 K HD2 1.370 -214 K HE2 2.910 -214 K C 177.800 -214 K CA 57.970 -214 K CB 31.570 -214 K N 116.920 -215 L H 6.980 -215 L HA 4.120 -215 L HB2 1.520 -215 L HB3 1.330 -215 L HG 1.310 -215 L HD1 0.620 -215 L HD2 0.460 -215 L CA 55.570 -215 L CB 42.870 -215 L CD1 25.270 -215 L CD2 23.070 -216 C H 7.610 -216 C HA 4.260 -216 C HB2 2.730 -216 C HB3 2.510 -216 C CA 58.970 -216 C CB 27.670 -216 C N 116.520 -217 T HA 3.810 -217 T HB 3.810 -217 T HG2 0.850 -217 T CA 62.570 -217 T CB 68.970 -217 T CG2 21.470 -218 F H 8.580 -218 F HA 4.510 -218 F HB2 3.230 -218 F HB3 3.020 -218 F HD1 7.210 -218 F HE1 7.310 -218 F CA 58.070 -218 F N 119.920 -219 S HA 4.660 -219 S HB2 3.740 -219 S HB3 3.610 -219 S CA 58.470 -219 S CB 64.670 -220 F H 8.210 -220 F HA 4.480 -220 F HB2 2.820 -220 F HB3 3.060 -220 F HD1 6.730 -220 F HE1 5.840 -220 F HZ 5.570 -220 F C 172.300 -220 F CA 57.070 -220 F CD1 131.470 -220 F CE1 130.470 -220 F CZ 128.170 -220 F N 122.720 -221 L H 8.120 -221 L HA 4.330 -221 L HB2 1.400 -221 L HB3 1.450 -221 L HG 1.630 -221 L HD1 1.160 -221 L HD2 0.600 -221 L C 171.200 -221 L CA 55.570 -221 L CB 42.770 -221 L CD1 26.070 -221 L CD2 27.570 -221 L N 123.920 -222 I H 8.840 -222 I HA 4.480 -222 I HB 1.710 -222 I HG12 1.370 -222 I HG13 1.190 -222 I HG2 1.140 -222 I HD1 0.630 -222 I C 174.100 -222 I CA 59.970 -222 I CG1 26.670 -222 I CG2 18.470 -222 I CD1 12.770 -222 I N 126.720 -223 C H 8.990 -223 C HA 5.560 -223 C HB2 2.460 -223 C HB3 2.870 -223 C C 173.700 -223 C CA 56.670 -223 C N 129.020 -224 K H 9.150 -224 K HA 4.890 -224 K HB2 1.460 -224 K HB3 1.430 -224 K HG2 1.020 -224 K HD2 1.250 -224 K HE2 2.500 -224 K C 172.600 -224 K CA 55.170 -224 K N 125.220 -225 G H 9.080 -225 G HA2 4.160 -225 G HA3 3.200 -225 G C 174.700 -225 G CA 44.570 -225 G N 106.820 -226 V H 7.690 -226 V HA 3.930 -226 V HB 1.600 -226 V HG1 0.680 -226 V HG2 0.580 -226 V C 170.800 -226 V CA 61.170 -226 V CG1 22.270 -226 V CG2 20.570 -226 V N 123.120 -227 N H 8.140 -227 N HA 4.740 -227 N HB2 2.600 -227 N HB3 2.460 -227 N C 173.600 -227 N CA 53.270 -227 N N 123.020 -228 K H 7.170 -228 K HA 4.600 -228 K HB2 1.770 -228 K HB3 1.700 -228 K HG2 1.540 -228 K HG3 1.380 -228 K HE2 3.100 -228 K HE3 2.930 -228 K C 174.500 -228 K CA 53.370 -228 K CE 43.070 -228 K N 119.620 -229 E H 9.240 -229 E HA 3.630 -229 E HB2 1.870 -229 E HB3 1.740 -229 E HG2 2.280 -229 E HG3 2.140 -229 E C 174.200 -229 E CA 60.870 -229 E N 121.520 -230 Y H 8.430 -230 Y HA 3.460 -230 Y HB2 2.710 -230 Y HB3 2.600 -230 Y HD1 6.750 -230 Y HE1 6.680 -230 Y C 176.200 -230 Y CA 61.070 -230 Y CD1 132.870 -230 Y CE1 117.470 -230 Y N 117.920 -231 L H 7.940 -231 L HA 3.250 -231 L HB2 1.550 -231 L HB3 1.580 -231 L HG 0.500 -231 L HD1 0.870 -231 L HD2 0.700 -231 L C 177.700 -231 L CA 57.270 -231 L CG 40.570 -231 L CD1 25.370 -231 L CD2 21.670 -231 L N 119.120 -232 M H 7.310 -232 M HA 3.350 -232 M HB2 2.140 -232 M HB3 2.070 -232 M HG2 2.340 -232 M HG3 2.140 -232 M HE 1.730 -232 M C 177.800 -232 M CA 58.370 -232 M CE 19.870 -232 M N 117.720 -233 Y H 7.380 -233 Y HA 3.360 -233 Y HB2 2.780 -233 Y HB3 2.050 -233 Y HD1 6.580 -233 Y HE1 6.950 -233 Y C 174.700 -233 Y CA 61.770 -233 Y CD1 132.870 -233 Y CE1 118.670 -233 Y N 117.320 -234 S H 7.930 -234 S HA 4.830 -234 S HB2 3.360 -234 S HB3 3.280 -234 S C 175.300 -234 S CA 61.270 -234 S CB 62.370 -234 S N 109.520 -235 A H 7.490 -235 A HA 3.800 -235 A HB 1.240 -235 A C 177.400 -235 A CA 55.070 -235 A CB 17.470 -235 A N 124.020 -236 L H 7.190 -236 L HA 3.550 -236 L HB2 0.960 -236 L HB3 -0.310 -236 L HG 1.190 -236 L HD1 -0.010 -236 L HD2 -0.150 -236 L C 178.800 -236 L CA 55.670 -236 L CB 39.470 -236 L CG 24.470 -236 L CD1 26.270 -236 L CD2 23.270 -236 L N 115.220 -237 T H 7.130 -237 T HA 4.310 -237 T HB 4.280 -237 T HG2 0.660 -237 T C 175.200 -237 T CA 60.570 -237 T CG2 20.670 -237 T N 107.120 -238 R H 7.510 -238 R HA 4.680 -238 R HB2 1.790 -238 R HG2 1.660 -238 R HG3 1.550 -238 R HD2 3.160 -238 R HD3 3.070 -238 R CA 54.170 -238 R CG 26.770 -238 R CD 43.070 -239 D H 8.170 -239 D HA 4.290 -239 D HB2 2.500 -239 D C 173.600 -239 D CA 53.470 -239 D N 120.420 -240 P HA 4.540 -240 P HB2 1.760 -240 P HB3 1.450 -240 P HG2 1.530 -240 P HG3 -0.050 -240 P HD2 3.260 -240 P HD3 3.230 -240 P CA 63.870 -240 P CG 23.070 -240 P CD 50.470 -241 F H 9.030 -241 F HA 4.900 -241 F HB2 3.020 -241 F HB3 3.240 -241 F HD1 7.780 -241 F HE1 7.400 -241 F HZ 7.080 -241 F C 174.600 -241 F CA 56.970 -241 F CB 41.070 -241 F CD1 132.570 -241 F CE1 130.770 -241 F N 131.120 -242 S H 7.240 -242 S HA 4.480 -242 S HB2 4.010 -242 S HB3 3.750 -242 S C 172.800 -242 S CA 57.170 -242 S CB 64.770 -242 S N 106.820 -243 V H 9.120 -243 V HA 3.700 -243 V HB 1.930 -243 V HG1 0.650 -243 V HG2 0.920 -243 V C 173.900 -243 V CA 63.170 -243 V CG1 20.170 -243 V CG2 22.770 -243 V N 122.620 -244 I H 9.330 -244 I HA 3.890 -244 I HB 1.070 -244 I HG12 1.480 -244 I HG13 0.900 -244 I HG2 0.680 -244 I HD1 0.700 -244 I C 174.800 -244 I CA 63.170 -244 I CB 40.070 -244 I CG2 16.570 -244 I CD1 15.070 -244 I N 128.920 -245 E H 7.330 -245 E HA 4.600 -245 E HB2 1.530 -245 E HB3 1.470 -245 E HG2 1.720 -245 E HG3 1.670 -245 E C 175.000 -245 E CA 53.970 -245 E N 114.020 -246 E H 8.340 -246 E HA 5.360 -246 E HB2 2.140 -246 E HB3 2.120 -246 E HG2 2.240 -246 E HG3 2.170 -246 E C 171.600 -246 E CA 54.970 -246 E CB 32.870 -246 E N 116.820 -247 S H 8.830 -247 S HA 4.000 -247 S HB2 3.990 -247 S HB3 3.580 -247 S CA 60.970 -248 L H 6.820 -248 L HA 5.050 -248 L HB2 1.720 -248 L HB3 1.750 -248 L HG 1.610 -248 L HD1 0.960 -248 L HD2 0.860 -248 L C 173.800 -248 L CA 51.670 -248 L CG 26.870 -248 L CD1 24.170 -248 L CD2 24.570 -248 L N 122.620 -249 P HA 4.430 -249 P HB2 2.290 -249 P HB3 1.980 -249 P HG2 2.180 -249 P HG3 2.000 -249 P HD2 3.890 -249 P HD3 3.740 -249 P CA 63.570 -249 P CG 27.170 -249 P CD 51.070 -250 G H 9.190 -250 G HA2 4.270 -250 G HA3 3.770 -250 G C 177.600 -250 G CA 45.170 -250 G N 115.720 -251 G H 8.250 -251 G HA2 3.880 -251 G HA3 3.460 -251 G C 174.500 -251 G CA 46.270 -251 G N 107.820 -252 L H 5.590 -252 L HA 3.960 -252 L HB2 0.490 -252 L HB3 0.990 -252 L HG 0.460 -252 L HD1 0.230 -252 L HD2 0.010 -252 L C 172.000 -252 L CA 53.970 -252 L CG 26.570 -252 L CD1 25.170 -252 L CD2 23.070 -252 L N 118.920 -253 K H 8.420 -253 K HA 4.400 -253 K HB2 1.730 -253 K HB3 1.620 -253 K HG2 1.400 -253 K HG3 1.360 -253 K HD2 1.550 -253 K HD3 1.250 -253 K HE2 3.280 -253 K C 175.600 -253 K CA 54.870 -253 K CG 24.770 -253 K CD 28.070 -253 K CE 58.770 -253 K N 120.720 -254 E H 8.080 -254 E HA 4.320 -254 E HB2 1.750 -254 E HB3 2.810 -254 E HG2 3.380 -254 E HG3 3.020 -254 E C 176.500 -254 E CA 58.670 -254 E N 120.620 -255 H H 7.860 -255 H HA 4.390 -255 H HB2 2.940 -255 H HB3 2.870 -255 H HD2 6.840 -255 H HE1 7.860 -255 H C 176.700 -255 H CA 55.970 -255 H CB 29.470 -255 H CD2 119.270 -255 H CE1 137.670 -255 H N 114.220 -256 D H 7.730 -256 D HA 4.390 -256 D HB2 2.350 -256 D HB3 2.260 -256 D C 173.900 -256 D CA 54.870 -256 D CB 41.170 -256 D N 119.320 -257 F H 7.610 -257 F HA 4.330 -257 F HB2 2.710 -257 F HB3 3.060 -257 F HD1 7.190 -257 F HE1 7.030 -257 F HZ 6.840 -257 F CA 57.870 -257 F CB 39.970 -257 F CD1 131.670 -258 N H 8.210 -258 N HA 4.850 -258 N HB2 2.720 -258 N HB3 2.560 -258 N HD21 7.690 -258 N HD22 6.880 -258 N C 177.600 -258 N CA 51.070 -258 N N 119.520 -258 N ND2 109.000 -259 P HA 4.360 -259 P HB2 2.210 -259 P HB3 1.920 -259 P HG2 1.910 -259 P HD2 3.660 -259 P HD3 3.570 -259 P CA 63.170 -259 P CB 31.470 -259 P CD 50.270 -260 E H 8.420 -260 E HA 4.250 -260 E HB2 2.240 -260 E HB3 2.190 -260 E HG2 2.030 -260 E HG3 1.890 -260 E C 176.300 -260 E CA 56.470 -260 E CG 29.470 -260 E N 120.120 -261 S H 8.150 -261 S HA 4.450 -261 S HB2 3.810 -262 S H 7.960 -262 S HA 4.220 -262 S HB2 3.760 - -S2 - -pH -5.50 diff --git a/train_model/shifts/R152_bmr975.tab b/train_model/shifts/R152_bmr975.tab deleted file mode 100644 index cf4ebb4..0000000 --- a/train_model/shifts/R152_bmr975.tab +++ /dev/null @@ -1,642 +0,0 @@ -DATA SEQUENCE AQVINTFDGVADYLQTYHKLPDNYITKSEAQALGWVASKGNLADVAPGKSIGGDIFSNREGKLPGKSGRTWREADINYTSGFRNSDRILYSSDWLIYKTTDHYQTFTKIR - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 A HA 4.070 -1 A HB 1.610 -2 Q H 8.670 -2 Q HA 4.450 -2 Q HB2 2.380 -2 Q HB3 2.050 -3 V H 8.300 -3 V HA 3.940 -3 V HB 1.910 -3 V HG1 0.900 -3 V HG2 0.760 -4 I H 7.890 -4 I HA 4.310 -4 I HB 1.770 -4 I HG2 0.820 -5 N H 8.120 -5 N HA 5.090 -5 N HB2 3.880 -5 N HB3 3.430 -6 T H 7.960 -6 T HA 4.660 -6 T HB 4.820 -6 T HG2 1.400 -7 F H 8.970 -7 F HA 4.130 -7 F HB2 3.770 -7 F HB3 3.090 -8 D H 8.710 -8 D HA 4.460 -8 D HB2 2.790 -8 D HB3 2.610 -9 G H 8.000 -9 G HA2 3.980 -9 G HA3 3.780 -10 V H 8.960 -10 V HA 3.630 -10 V HB 2.000 -10 V HG1 1.200 -10 V HG2 0.760 -11 A H 8.370 -11 A HA 4.090 -11 A HB 1.630 -12 D H 8.200 -12 D HA 4.500 -12 D HB2 2.960 -12 D HB3 2.800 -13 Y H 8.140 -13 Y HA 4.150 -13 Y HB2 3.290 -13 Y HB3 3.190 -13 Y HD1 7.480 -13 Y HD2 7.480 -13 Y HE1 6.500 -13 Y HE2 6.500 -14 L H 9.180 -14 L HA 4.000 -14 L HB2 2.280 -14 L HB3 2.210 -14 L HG 1.620 -14 L HD1 0.440 -14 L HD2 0.200 -15 Q H 8.090 -15 Q HA 3.840 -15 Q HB2 2.230 -15 Q HB3 2.150 -16 T H 7.650 -16 T HA 3.610 -16 T HB 3.410 -16 T HG2 0.160 -17 Y H 8.470 -17 Y HA 4.280 -17 Y HB2 2.880 -17 Y HB3 2.230 -17 Y HD1 6.320 -17 Y HD2 6.320 -17 Y HE1 6.580 -17 Y HE2 6.580 -18 H H 8.120 -18 H HA 3.640 -18 H HB2 3.810 -18 H HB3 3.200 -18 H HD2 6.190 -18 H HE1 8.180 -19 K H 7.500 -19 K HA 4.540 -19 K HB2 2.300 -19 K HB3 2.030 -20 L H 8.340 -20 L HA 4.350 -20 L HB2 1.730 -20 L HB3 1.350 -20 L HG 1.540 -20 L HD1 0.640 -20 L HD2 0.180 -21 P HA 4.050 -21 P HB2 2.330 -21 P HB3 2.210 -21 P HG2 1.330 -21 P HG3 1.330 -21 P HD2 3.600 -21 P HD3 3.400 -22 D H 8.560 -22 D HA 4.540 -22 D HB2 2.230 -22 D HB3 2.230 -23 N H 8.490 -23 N HA 4.560 -23 N HB2 3.240 -23 N HB3 2.470 -24 Y H 7.400 -24 Y HA 5.360 -24 Y HB2 2.780 -24 Y HB3 2.600 -24 Y HD1 6.860 -24 Y HD2 6.860 -24 Y HE1 7.250 -24 Y HE2 7.250 -25 I H 9.080 -25 I HA 4.920 -25 I HB 1.950 -25 I HG12 1.420 -25 I HG13 0.930 -25 I HG2 0.820 -25 I HD1 0.550 -26 T H 8.320 -26 T HA 4.460 -26 T HB 5.100 -26 T HG2 1.400 -27 K H 10.200 -27 K HA 3.980 -27 K HB2 2.110 -27 K HB3 2.020 -28 S H 9.090 -28 S HA 4.400 -28 S HB2 3.990 -28 S HB3 3.600 -29 E H 7.730 -29 E HA 4.140 -29 E HB2 2.550 -29 E HB3 2.450 -30 A H 8.790 -30 A HA 3.930 -30 A HB 1.210 -31 Q H 9.290 -31 Q HA 4.670 -31 Q HB2 2.550 -31 Q HB3 2.360 -32 A H 7.970 -32 A HA 4.320 -32 A HB 1.680 -33 L H 7.470 -33 L HA 4.450 -33 L HB2 2.030 -33 L HB3 1.920 -33 L HG 1.690 -33 L HD1 1.110 -33 L HD2 0.990 -34 G H 7.810 -34 G HA2 4.540 -34 G HA3 3.800 -35 W H 8.340 -35 W HA 4.710 -35 W HB2 2.900 -35 W HB3 2.680 -35 W HD1 7.200 -35 W HE1 10.020 -35 W HE3 7.590 -35 W HZ2 7.440 -35 W HZ3 7.270 -35 W HH2 7.100 -36 V H 8.770 -36 V HA 3.660 -36 V HB 1.660 -36 V HG1 0.900 -36 V HG2 0.840 -37 A H 7.950 -37 A HA 3.810 -37 A HB 1.250 -38 S H 7.230 -38 S HA 4.720 -38 S HB2 3.780 -38 S HB3 3.780 -39 K H 7.840 -39 K HA 4.550 -39 K HB2 1.770 -39 K HB3 1.470 -40 G H 7.700 -40 G HA2 3.770 -40 G HA3 2.450 -41 N H 7.580 -41 N HA 4.900 -41 N HB2 3.550 -41 N HB3 2.450 -42 L H 8.210 -42 L HA 3.980 -42 L HB2 2.190 -42 L HB3 2.090 -43 A H 8.180 -43 A HA 4.220 -43 A HB 1.610 -44 D H 7.340 -44 D HA 4.550 -44 D HB2 2.870 -44 D HB3 2.550 -45 V H 7.300 -45 V HA 4.490 -45 V HB 2.450 -45 V HG1 0.950 -45 V HG2 0.920 -46 A H 8.480 -46 A HA 4.750 -46 A HB 1.080 -47 P HA 4.430 -47 P HB2 2.400 -47 P HB3 2.400 -47 P HG2 2.090 -47 P HG3 1.940 -47 P HD2 3.530 -47 P HD3 3.220 -48 G H 8.640 -48 G HA2 4.130 -48 G HA3 3.760 -49 K H 7.900 -49 K HA 5.200 -49 K HB2 1.990 -49 K HB3 1.520 -50 S H 8.100 -50 S HA 4.510 -50 S HB2 2.850 -50 S HB3 2.640 -51 I H 8.500 -51 I HA 4.940 -51 I HB 1.480 -51 I HG12 0.780 -51 I HG13 0.250 -51 I HG2 0.170 -51 I HD1 -0.380 -52 G H 9.230 -52 G HA2 4.880 -52 G HA3 4.120 -53 G H 9.730 -53 G HA2 4.460 -53 G HA3 4.080 -54 D H 8.570 -54 D HA 4.920 -54 D HB2 3.050 -54 D HB3 2.880 -55 I H 8.310 -55 I HA 4.310 -55 I HB 1.880 -55 I HG2 0.920 -56 F H 9.140 -56 F HA 4.930 -56 F HB2 2.740 -56 F HB3 2.550 -56 F HD1 6.870 -56 F HD2 6.870 -56 F HE1 6.760 -56 F HE2 6.760 -56 F HZ 7.360 -57 S H 8.560 -57 S HA 3.960 -57 S HB2 3.720 -57 S HB3 3.540 -58 N H 6.380 -58 N HA 4.050 -58 N HB2 3.240 -58 N HB3 3.240 -59 R H 7.850 -59 R HA 3.900 -59 R HB2 1.720 -59 R HB3 1.530 -60 E H 8.200 -60 E HA 4.310 -60 E HB2 2.300 -60 E HB3 2.090 -61 G H 7.630 -61 G HA2 3.890 -61 G HA3 3.680 -62 K H 7.910 -62 K HA 4.000 -62 K HB2 1.910 -62 K HB3 1.760 -63 L H 7.540 -63 L HA 3.920 -63 L HB2 0.050 -63 L HB3 0.450 -63 L HG -0.250 -63 L HD1 0.980 -63 L HD2 1.010 -64 P HA 4.350 -64 P HB2 2.360 -64 P HB3 2.300 -64 P HG2 2.340 -64 P HG3 2.340 -64 P HD2 3.400 -64 P HD3 3.000 -65 G H 8.730 -65 G HA2 4.820 -65 G HA3 3.780 -66 K H 8.210 -66 K HA 4.370 -66 K HB2 1.500 -66 K HB3 1.390 -67 S H 8.750 -67 S HA 4.290 -67 S HB2 3.920 -67 S HB3 3.920 -68 G H 8.930 -68 G HA2 4.240 -68 G HA3 3.730 -69 R H 8.080 -69 R HA 4.230 -69 R HB2 1.850 -69 R HB3 1.480 -70 T H 8.210 -70 T HA 4.480 -70 T HB 3.900 -70 T HG2 1.200 -71 W H 9.180 -71 W HA 4.740 -71 W HB2 3.390 -71 W HB3 2.980 -71 W HD1 7.150 -71 W HE1 8.930 -71 W HE3 7.480 -71 W HZ2 6.980 -71 W HZ3 7.000 -71 W HH2 7.160 -72 R H 8.680 -72 R HA 5.120 -72 R HB2 1.300 -72 R HB3 0.320 -73 E H 8.210 -73 E HA 6.290 -73 E HB2 2.280 -73 E HB3 2.100 -74 A H 9.190 -74 A HA 5.250 -74 A HB 1.270 -75 D H 9.630 -75 D HA 4.960 -75 D HB2 3.460 -75 D HB3 2.760 -76 I H 7.740 -76 I HA 4.300 -76 I HB 0.950 -76 I HG12 1.500 -76 I HG13 1.070 -76 I HG2 -0.250 -76 I HD1 0.380 -77 N H 8.830 -77 N HA 4.150 -77 N HB2 3.260 -77 N HB3 3.170 -78 Y H 8.990 -78 Y HA 4.340 -78 Y HB2 3.150 -78 Y HB3 3.150 -78 Y HD1 7.170 -78 Y HD2 7.170 -78 Y HE1 6.650 -78 Y HE2 6.650 -79 T H 8.000 -79 T HA 3.960 -79 T HB 3.980 -79 T HG2 1.050 -80 S H 7.270 -80 S HA 4.440 -80 S HB2 4.000 -80 S HB3 3.770 -81 G H 8.800 -81 G HA2 4.650 -81 G HA3 4.060 -82 F H 8.850 -82 F HA 4.630 -82 F HB2 3.580 -82 F HB3 3.100 -82 F HD1 7.700 -82 F HD2 7.700 -82 F HE1 7.510 -82 F HE2 7.510 -82 F HZ 7.300 -83 R H 8.400 -83 R HA 4.380 -83 R HB2 2.040 -83 R HB3 2.040 -84 N H 9.000 -84 N HA 5.040 -84 N HB2 3.800 -84 N HB3 3.270 -85 S H 8.310 -85 S HA 4.320 -85 S HB2 3.930 -85 S HB3 3.260 -86 D H 7.880 -86 D HA 5.640 -86 D HB2 3.310 -86 D HB3 2.370 -87 R H 9.530 -87 R HA 5.610 -87 R HB2 1.680 -87 R HB3 1.870 -88 I H 9.470 -88 I HA 5.410 -88 I HB 1.820 -88 I HG2 1.160 -89 L H 9.490 -89 L HA 5.810 -89 L HB2 1.720 -89 L HB3 1.640 -89 L HG 1.540 -89 L HD1 0.710 -89 L HD2 0.480 -90 Y H 9.370 -90 Y HA 6.540 -90 Y HB2 3.000 -90 Y HB3 2.900 -91 S H 8.850 -91 S HA 4.630 -91 S HB2 2.950 -91 S HB3 2.950 -92 S H 8.080 -92 S HA 3.550 -92 S HB2 3.970 -92 S HB3 3.710 -93 D H 8.080 -93 D HA 4.370 -93 D HB2 3.050 -93 D HB3 2.480 -94 W H 7.210 -94 W HA 4.130 -94 W HB2 3.420 -94 W HB3 3.420 -94 W HD1 6.890 -94 W HE1 9.650 -94 W HE3 7.420 -94 W HZ2 7.220 -94 W HZ3 6.930 -94 W HH2 6.820 -95 L H 8.170 -95 L HA 4.760 -95 L HB2 2.120 -95 L HB3 1.700 -96 I H 8.840 -96 I HA 5.650 -96 I HB 1.940 -96 I HG12 1.820 -96 I HG13 1.410 -96 I HG2 1.190 -96 I HD1 1.070 -97 Y H 10.380 -97 Y HA 5.550 -97 Y HB2 2.960 -97 Y HB3 2.810 -97 Y HD1 7.020 -97 Y HD2 7.020 -97 Y HE1 6.920 -97 Y HE2 6.920 -98 K H 9.600 -98 K HA 5.790 -98 K HB2 1.690 -98 K HB3 1.480 -99 T H 8.800 -99 T HA 5.000 -99 T HB 3.900 -99 T HG2 0.950 -100 T H 9.120 -100 T HA 5.280 -100 T HB 4.770 -100 T HG2 1.150 -101 D H 8.450 -101 D HA 4.920 -101 D HB2 3.010 -101 D HB3 3.010 -102 H H 8.870 -102 H HA 3.260 -102 H HB2 3.880 -102 H HB3 2.970 -102 H HD2 7.120 -102 H HE1 8.780 -103 Y H 7.390 -103 Y HA 3.390 -103 Y HB2 3.600 -103 Y HB3 3.600 -103 Y HD1 6.540 -103 Y HD2 6.540 -103 Y HE1 6.760 -103 Y HE2 6.760 -104 Q H 7.330 -104 Q HA 4.200 -104 Q HB2 2.030 -104 Q HB3 2.030 -105 T H 9.840 -105 T HA 4.620 -105 T HB 4.120 -105 T HG2 1.290 -106 F H 8.670 -106 F HA 5.800 -106 F HB2 2.970 -106 F HB3 2.740 -106 F HD1 6.960 -106 F HD2 6.960 -106 F HE1 6.840 -106 F HE2 6.840 -106 F HZ 7.220 -107 T H 9.130 -107 T HA 4.740 -107 T HB 3.810 -107 T HG2 1.200 -108 K H 8.940 -108 K HA 3.220 -108 K HB2 2.040 -108 K HB3 1.670 -109 I H 8.990 -109 I HA 4.500 -109 I HB 1.910 -109 I HG2 0.820 -110 R H 8.220 -110 R HA 4.360 -110 R HB2 1.900 -110 R HB3 1.510 - -S2 -1 0.533821967125 A -2 0.551721678189 Q -3 0.606411350817 V -4 0.686655471004 I -5 0.778843202256 N -6 0.823659651516 T -7 0.804828823606 F -8 0.763366326659 D -9 0.722454674448 G -10 0.733469818901 V -11 0.7288628924 A -12 0.746681472842 D -13 0.76671927673 Y -14 0.820853461544 L -15 0.860000530323 Q -16 0.888009085833 T -17 0.890640150251 Y -18 0.89256624669 H -19 0.822207664371 K -20 0.753549682435 L -21 0.687201553869 P -22 0.716948486833 D -23 0.784088579875 N -24 0.881888931741 Y -25 0.895894006449 I -26 0.814679637796 T -27 0.766570605129 K -28 0.72149299891 S -29 0.762222068856 E -30 0.764890643796 A -31 0.756848224215 Q -32 0.731769480026 A -33 0.728410897938 L -34 0.755281594256 G -35 0.754246251851 W -36 0.774666504208 V -37 0.777026158851 A -38 0.830531366089 S -39 0.857610736744 K -40 0.900161097098 G -41 0.797892901332 N -42 0.729849164449 L -43 0.683672021111 A -44 0.734134881305 D -45 0.760282873194 V -46 0.732280259067 A -47 0.731012461985 P -48 0.746352455197 G -49 0.83343510185 K -50 0.857533397068 S -51 0.887246978026 I -52 0.869761175453 G -53 0.827483458012 G -54 0.775759047766 D -55 0.764063898084 I -56 0.802466442939 F -57 0.860602635334 S -58 0.879097985774 N -59 0.808390697056 R -60 0.72648372702 E -61 0.712459848439 G -62 0.744664791979 K -63 0.819980843494 L -64 0.806520382355 P -65 0.803755139301 G -66 0.723235727137 K -67 0.697065224664 S -68 0.664033889931 G -69 0.626633683532 R -70 0.669539939443 T -71 0.740637443539 W -72 0.925143809916 R -73 0.96374475205 E -74 0.934179062403 A -75 0.8726476411 D -76 0.824017719821 I -77 0.815009837893 N -78 0.792814760486 Y -79 0.798792476718 T -80 0.768354434396 S -81 0.776403028983 G -82 0.693815321844 F -83 0.664705938346 R -84 0.691974529702 N -85 0.805326698759 S -86 0.924461728234 D -87 0.959452529307 R -88 0.972748926911 I -89 0.973787598864 L -90 0.968300452188 Y -91 0.929956504599 S -92 0.907661689536 S -93 0.883138632486 D -94 0.909908603268 W -95 0.930998670632 L -96 0.964460783835 I -97 0.966573433427 Y -98 0.963903959436 K -99 0.940763638619 T -100 0.935352078526 T -101 0.933555712412 D -102 0.94801446476 H -103 0.935483845535 Y -104 0.919212117668 Q -105 0.91098318505 T -106 0.924216394801 F -107 0.929636448645 T -108 0.914900202556 K -109 0.793106989673 I -110 0.742765156585 R - -pH -100.00 diff --git a/train_model/shifts/R153_bmr4964.tab b/train_model/shifts/R153_bmr4964.tab deleted file mode 100644 index 5b62e78..0000000 --- a/train_model/shifts/R153_bmr4964.tab +++ /dev/null @@ -1,1393 +0,0 @@ -DATA SEQUENCE AQVINTFDGVADYLQTYHKLPDNYITKSEAQALGWVASKGNLADVAPGKSIGGDIFSNREGKLPGKSGRTWREADINYTSGFRNSDRILYSSDWLIYKTTDHYQTFTKIR - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 A CA 51.880 -1 A HA 4.080 -1 A HB 1.500 -1 A CB 19.480 -2 Q CA 55.780 -2 Q HA 4.420 -2 Q CB 29.680 -2 Q HB2 2.020 -2 Q HB3 1.980 -2 Q CG 30.680 -2 Q HG2 2.320 -2 Q HG3 2.350 -2 Q NE2 116.500 -2 Q HE21 7.570 -2 Q HE22 6.930 -2 Q C 175.200 -3 V N 122.590 -3 V H 8.300 -3 V CA 62.080 -3 V HA 3.880 -3 V CB 32.680 -3 V HB 1.850 -3 V HG1 0.740 -3 V HG2 0.840 -3 V CG1 20.480 -3 V CG2 20.080 -3 V C 175.100 -4 I N 126.790 -4 I H 7.860 -4 I CA 60.680 -4 I HA 4.280 -4 I CB 37.980 -4 I HB 1.720 -4 I HG2 0.820 -4 I CG2 16.780 -4 I CG1 26.580 -4 I HG12 1.010 -4 I HG13 1.500 -4 I HD1 0.880 -4 I CD1 13.680 -4 I C 174.700 -5 N N 123.790 -5 N H 8.070 -5 N CA 52.580 -5 N HA 5.060 -5 N CB 38.580 -5 N HB2 3.840 -5 N HB3 1.950 -5 N ND2 112.000 -5 N HD21 6.500 -5 N HD22 6.650 -5 N C 174.500 -6 T N 107.690 -6 T H 7.200 -6 T CA 58.980 -6 T HA 4.650 -6 T CB 71.280 -6 T HB 4.810 -6 T HG2 1.410 -6 T CG2 21.880 -6 T C 175.600 -7 F N 120.290 -7 F H 8.940 -7 F CA 64.580 -7 F HA 4.080 -7 F CB 38.980 -7 F HB2 3.050 -7 F HB3 3.050 -7 F HD1 7.340 -7 F HD2 7.340 -7 F HE1 7.430 -7 F HE2 7.430 -7 F CD1 132.480 -7 F CD2 132.480 -7 F CE1 132.080 -7 F CE2 132.080 -7 F CZ 130.480 -7 F HZ 7.290 -7 F C 177.700 -8 D N 114.090 -8 D H 8.660 -8 D CA 57.280 -8 D HA 4.430 -8 D CB 40.680 -8 D HB2 2.550 -8 D HB3 2.740 -8 D C 177.900 -9 G N 106.590 -9 G H 7.920 -9 G CA 46.780 -9 G HA2 3.950 -9 G HA3 3.720 -9 G C 177.300 -10 V N 123.190 -10 V H 8.930 -10 V CA 67.480 -10 V HA 3.580 -10 V CB 31.180 -10 V HB 1.970 -10 V HG1 0.700 -10 V HG2 1.160 -10 V CG1 21.980 -10 V CG2 24.880 -10 V C 177.400 -11 A N 121.690 -11 A H 8.290 -11 A CA 56.480 -11 A HA 4.060 -11 A HB 1.610 -11 A CB 17.880 -11 A C 179.100 -12 D N 116.090 -12 D H 8.160 -12 D CA 57.380 -12 D HA 4.460 -12 D CB 40.280 -12 D HB2 2.710 -12 D HB3 2.880 -12 D C 178.500 -13 Y N 124.490 -13 Y H 8.080 -13 Y CA 62.580 -13 Y HA 4.120 -13 Y CB 39.480 -13 Y HB2 3.280 -13 Y HB3 3.280 -13 Y HD1 7.430 -13 Y HD2 7.430 -13 Y HE1 6.470 -13 Y HE2 6.470 -13 Y CD1 134.080 -13 Y CD2 134.080 -13 Y CE1 118.580 -13 Y CE2 118.580 -13 Y C 178.600 -14 L N 119.990 -14 L H 9.130 -14 L CA 58.380 -14 L HA 3.940 -14 L CB 43.080 -14 L HB2 2.160 -14 L HB3 1.170 -14 L CG 26.680 -14 L HG 1.570 -14 L HD1 0.420 -14 L HD2 0.140 -14 L CD1 26.380 -14 L CD2 21.280 -14 L C 179.800 -15 Q N 115.290 -15 Q H 8.030 -15 Q CA 59.380 -15 Q HA 3.780 -15 Q CB 29.180 -15 Q HB2 2.080 -15 Q HB3 2.170 -15 Q CG 34.980 -15 Q HG2 2.310 -15 Q HG3 2.620 -15 Q NE2 115.600 -15 Q HE21 7.410 -15 Q HE22 7.030 -15 Q C 176.300 -16 T N 113.690 -16 T H 7.610 -16 T CA 65.680 -16 T HA 3.570 -16 T CB 69.380 -16 T HB 3.370 -16 T HG2 0.120 -16 T HG1 5.170 -16 T CG2 19.780 -16 T C 174.900 -17 Y N 116.690 -17 Y H 8.450 -17 Y CA 58.680 -17 Y HA 4.250 -17 Y CB 38.580 -17 Y HB2 2.210 -17 Y HB3 2.840 -17 Y HD1 6.260 -17 Y HD2 6.260 -17 Y HE1 6.560 -17 Y HE2 6.560 -17 Y CD1 132.780 -17 Y CD2 132.780 -17 Y CE1 118.080 -17 Y CE2 118.080 -17 Y C 175.400 -18 H N 114.790 -18 H H 8.080 -18 H CA 54.880 -18 H HA 3.600 -18 H CB 25.080 -18 H HB2 3.190 -18 H HB3 3.130 -18 H CD2 117.280 -18 H CE1 135.380 -18 H HD2 6.120 -18 H HE1 8.110 -18 H C 172.500 -19 K N 110.890 -19 K H 7.450 -19 K CA 54.880 -19 K HA 4.540 -19 K CB 33.580 -19 K HB2 1.960 -19 K HB3 2.170 -19 K CG 21.780 -19 K HG2 1.290 -19 K HG3 1.350 -19 K CD 29.280 -19 K HD2 1.740 -19 K HD3 1.740 -19 K CE 41.780 -19 K HE2 3.080 -19 K HE3 3.080 -19 K C 173.500 -20 L N 117.690 -20 L H 8.340 -20 L CA 53.180 -20 L HA 4.290 -20 L CB 41.080 -20 L HB2 1.690 -20 L HB3 1.310 -20 L CG 26.580 -20 L HG 1.500 -20 L HD1 0.600 -20 L HD2 0.110 -20 L CD1 25.480 -20 L CD2 22.380 -21 P CD 49.280 -21 P CA 62.680 -21 P HA 3.980 -21 P CB 31.480 -21 P HB2 1.350 -21 P HB3 2.150 -21 P CG 26.380 -21 P HG2 2.230 -21 P HG3 1.250 -21 P HD2 3.530 -21 P HD3 3.340 -21 P C 176.300 -22 D N 118.190 -22 D H 8.510 -22 D CA 56.580 -22 D HA 4.460 -22 D CB 40.380 -22 D HB2 2.740 -22 D HB3 2.790 -22 D C 175.400 -23 N N 112.190 -23 N H 8.440 -23 N CA 53.780 -23 N HA 4.530 -23 N CB 36.380 -23 N HB2 3.170 -23 N HB3 2.430 -23 N ND2 118.900 -23 N HD21 7.100 -23 N HD22 6.450 -23 N C 172.000 -24 Y N 119.290 -24 Y H 7.330 -24 Y CA 58.980 -24 Y HA 5.360 -24 Y CB 41.080 -24 Y HB2 2.720 -24 Y HB3 2.590 -24 Y HD1 6.830 -24 Y HD2 6.830 -24 Y HE1 7.210 -24 Y HE2 7.210 -24 Y CD1 132.380 -24 Y CD2 132.380 -24 Y CE1 118.280 -24 Y CE2 118.280 -24 Y C 175.900 -25 I N 118.490 -25 I H 9.040 -25 I CA 59.280 -25 I HA 4.860 -25 I CB 41.680 -25 I HB 1.900 -25 I HG2 0.750 -25 I CG2 17.380 -25 I CG1 24.880 -25 I HG12 0.900 -25 I HG13 1.390 -25 I HD1 0.470 -25 I CD1 13.580 -25 I C 173.900 -26 T N 113.090 -26 T H 8.540 -26 T CA 61.880 -26 T HA 4.440 -26 T CB 71.580 -26 T HB 5.030 -26 T HG2 1.340 -26 T CG2 21.480 -26 T C 176.200 -27 K N 121.290 -27 K H 10.240 -27 K CA 61.680 -27 K HA 3.920 -27 K CB 32.180 -27 K HB2 2.040 -27 K HB3 2.040 -27 K CG 27.380 -27 K HG2 1.540 -27 K HG3 1.830 -27 K CD 29.380 -27 K HD2 1.830 -27 K HD3 1.830 -27 K CE 41.680 -27 K HE2 3.070 -27 K HE3 3.070 -27 K C 179.700 -28 S N 113.990 -28 S H 9.170 -28 S CA 61.880 -28 S HA 4.380 -28 S CB 62.780 -28 S HB2 4.000 -28 S HB3 3.960 -28 S C 178.200 -29 E N 124.490 -29 E H 7.660 -29 E CA 59.280 -29 E HA 4.070 -29 E CB 29.880 -29 E HB2 2.400 -29 E HB3 1.950 -29 E CG 37.380 -29 E HG2 2.360 -29 E HG3 2.260 -29 E C 175.200 -30 A N 122.090 -30 A H 8.780 -30 A CA 55.580 -30 A HA 3.880 -30 A HB 1.180 -30 A CB 17.880 -30 A C 181.000 -31 Q N 120.290 -31 Q H 9.290 -31 Q CA 59.680 -31 Q HA 4.630 -31 Q CB 28.480 -31 Q HB2 2.500 -31 Q HB3 2.350 -31 Q CG 35.080 -31 Q HG2 2.550 -31 Q HG3 2.980 -31 Q NE2 114.500 -31 Q HE21 7.280 -31 Q HE22 6.890 -31 Q C 180.400 -32 A N 123.590 -32 A H 7.940 -32 A CA 54.780 -32 A HA 4.280 -32 A HB 1.630 -32 A CB 17.580 -32 A C 179.000 -33 L N 116.690 -33 L H 7.380 -33 L CA 55.280 -33 L HA 4.420 -33 L CB 42.180 -33 L HB2 1.940 -33 L HB3 1.650 -33 L CG 25.980 -33 L HG 1.900 -33 L HD1 0.850 -33 L HD2 0.930 -33 L CD1 25.780 -33 L CD2 22.080 -33 L C 176.700 -34 G N 103.890 -34 G H 7.780 -34 G CA 44.380 -34 G HA2 4.550 -34 G HA3 3.750 -34 G C 175.000 -35 W N 123.190 -35 W H 8.310 -35 W CA 57.480 -35 W HA 4.630 -35 W CB 28.480 -35 W HB2 2.640 -35 W HB3 2.850 -35 W CD1 127.380 -35 W CE3 121.080 -35 W CE2 138.380 -35 W NE1 132.400 -35 W HD1 7.160 -35 W HE3 7.420 -35 W CZ3 120.580 -35 W CZ2 113.880 -35 W HE1 9.820 -35 W HZ3 7.110 -35 W CH2 124.280 -35 W HZ2 7.430 -35 W HH2 7.230 -35 W C 175.200 -36 V N 133.190 -36 V H 8.750 -36 V CA 61.180 -36 V HA 3.620 -36 V CB 33.980 -36 V HB 1.580 -36 V HG1 0.820 -36 V HG2 0.850 -36 V CG1 20.680 -36 V CG2 20.180 -36 V C 176.100 -37 A N 130.390 -37 A H 7.960 -37 A CA 55.780 -37 A HA 3.750 -37 A HB 1.190 -37 A CB 17.880 -38 S CA 60.380 -38 S HA 3.880 -38 S CB 62.880 -38 S HB2 3.680 -38 S HB3 3.730 -38 S C 175.200 -39 K N 119.390 -39 K H 7.780 -39 K CA 56.080 -39 K HA 4.520 -39 K CB 33.280 -39 K HB2 1.710 -39 K HB3 1.920 -39 K CG 25.180 -39 K HG2 1.380 -39 K HG3 1.380 -39 K CD 28.580 -39 K HD2 1.580 -39 K HD3 1.630 -39 K CE 41.780 -39 K HE2 2.980 -39 K HE3 2.980 -39 K C 178.000 -40 G N 107.590 -40 G H 7.620 -40 G CA 46.980 -40 G HA2 3.620 -40 G HA3 2.440 -40 G C 175.900 -41 N N 114.090 -41 N H 7.480 -41 N CA 53.480 -41 N HA 4.880 -41 N CB 39.180 -41 N HB2 3.510 -41 N HB3 2.400 -41 N ND2 112.800 -41 N HD21 8.070 -41 N HD22 6.690 -41 N C 177.500 -42 L N 122.290 -42 L H 7.960 -42 L CA 59.180 -42 L HA 3.830 -42 L CB 39.780 -42 L HB2 0.880 -42 L HB3 2.140 -42 L CG 25.380 -42 L HG 1.410 -42 L HD1 0.090 -42 L HD2 0.160 -42 L CD1 26.580 -42 L CD2 22.480 -42 L C 176.700 -43 A N 116.890 -43 A H 8.140 -43 A CA 53.880 -43 A HA 4.180 -43 A HB 1.570 -43 A CB 18.180 -43 A C 178.200 -44 D N 114.490 -44 D H 7.260 -44 D CA 56.280 -44 D HA 4.530 -44 D CB 41.380 -44 D HB2 2.780 -44 D HB3 2.810 -44 D C 177.800 -45 V N 110.190 -45 V H 7.240 -45 V CA 61.580 -45 V HA 4.450 -45 V CB 31.680 -45 V HB 2.410 -45 V HG1 0.860 -45 V HG2 0.900 -45 V CG1 17.380 -45 V CG2 21.580 -45 V C 175.600 -46 A N 125.490 -46 A H 8.440 -46 A CA 49.480 -46 A HA 4.690 -46 A HB 1.020 -46 A CB 17.880 -47 P CD 49.780 -47 P CA 64.580 -47 P HA 4.400 -47 P CB 31.180 -47 P HB2 1.890 -47 P HB3 2.370 -47 P CG 27.380 -47 P HG2 2.020 -47 P HG3 2.020 -47 P HD2 3.470 -47 P HD3 3.250 -47 P C 178.900 -48 G N 111.890 -48 G H 8.600 -48 G CA 45.480 -48 G HA2 4.070 -48 G HA3 3.710 -48 G C 174.800 -49 K N 119.590 -49 K H 7.860 -49 K CA 53.280 -49 K HA 5.150 -49 K CB 32.780 -49 K HB2 1.920 -49 K HB3 1.420 -49 K CG 24.580 -49 K HG2 1.060 -49 K HG3 1.070 -49 K CD 27.980 -49 K HD2 1.180 -49 K HD3 1.390 -49 K CE 42.180 -49 K HE2 2.880 -49 K HE3 2.880 -49 K C 175.800 -50 S N 113.590 -50 S H 8.090 -50 S CA 57.180 -50 S HA 4.460 -50 S CB 67.880 -50 S HB2 2.750 -50 S HB3 3.490 -50 S HG 5.480 -50 S C 171.600 -51 I N 123.890 -51 I H 8.490 -51 I CA 58.480 -51 I HA 4.870 -51 I CB 36.380 -51 I HB 1.480 -51 I HG2 0.790 -51 I CG2 18.980 -51 I CG1 27.380 -51 I HG12 0.760 -51 I HG13 0.590 -51 I HD1 -0.470 -51 I CD1 9.880 -51 I C 176.700 -52 G N 113.790 -52 G H 9.160 -52 G CA 47.580 -52 G HA2 4.830 -52 G HA3 4.070 -52 G C 172.100 -53 G N 107.190 -53 G H 9.760 -53 G CA 44.080 -53 G HA2 4.390 -53 G HA3 3.990 -53 G C 175.200 -54 D N 121.890 -54 D H 8.780 -54 D CA 55.280 -54 D HA 4.830 -54 D CB 42.380 -54 D HB2 2.880 -54 D HB3 2.750 -54 D C 175.200 -55 I N 118.490 -55 I H 8.280 -55 I CA 61.280 -55 I HA 4.280 -55 I CB 38.280 -55 I HB 1.830 -55 I HG2 0.860 -55 I CG2 16.980 -55 I CG1 27.980 -55 I HG12 1.740 -55 I HG13 1.240 -55 I HD1 0.890 -55 I CD1 11.580 -55 I C 176.100 -56 F N 131.390 -56 F H 9.130 -56 F CA 55.680 -56 F HA 4.880 -56 F CB 40.980 -56 F HB2 2.720 -56 F HB3 2.490 -56 F HD1 6.800 -56 F HD2 6.800 -56 F HE1 6.580 -56 F HE2 6.580 -56 F CD1 131.680 -56 F CD2 131.680 -56 F CE1 131.780 -56 F CE2 131.780 -56 F CZ 128.380 -56 F HZ 7.200 -57 S CA 60.380 -57 S HA 4.410 -57 S CB 62.580 -57 S HB2 4.080 -57 S HB3 3.900 -57 S C 174.600 -58 N N 116.990 -58 N H 6.180 -58 N CA 53.080 -58 N HA 3.920 -58 N CB 37.180 -58 N HB2 1.650 -58 N HB3 3.190 -58 N ND2 115.500 -58 N HD21 7.650 -58 N HD22 7.030 -59 R CA 58.980 -59 R HA 3.840 -59 R CB 29.680 -59 R HB2 1.680 -59 R HB3 1.680 -59 R CG 26.580 -59 R HG2 1.480 -59 R HG3 1.480 -59 R CD 42.780 -59 R HD2 3.120 -59 R HD3 3.120 -59 R C 177.300 -60 E N 115.190 -60 E H 8.120 -60 E CA 56.880 -60 E HA 4.290 -60 E CB 29.380 -60 E HB2 2.020 -60 E HB3 2.220 -60 E CG 37.480 -60 E HG2 2.240 -60 E HG3 2.290 -60 E C 176.900 -61 G N 106.990 -61 G H 7.580 -61 G CA 46.380 -61 G HA2 3.830 -61 G HA3 3.600 -61 G C 174.400 -62 K N 117.490 -62 K H 7.880 -62 K CA 57.980 -62 K HA 3.940 -62 K CB 32.780 -62 K HB2 1.680 -62 K HB3 1.810 -62 K CG 25.980 -62 K HG2 1.410 -62 K HG3 1.410 -62 K CD 29.080 -62 K HD2 1.830 -62 K HD3 1.830 -62 K CE 42.480 -62 K HE2 3.010 -62 K HE3 3.090 -62 K C 177.200 -63 L N 118.290 -63 L H 7.480 -63 L CA 50.880 -63 L HA 3.840 -63 L CB 38.280 -63 L HB2 -0.020 -63 L HB3 -0.510 -63 L CG 24.480 -63 L HG -0.310 -63 L HD1 -1.030 -63 L HD2 -1.090 -63 L CD1 24.080 -63 L CD2 21.080 -64 P CD 49.480 -64 P CA 63.580 -64 P HA 4.290 -64 P CB 31.580 -64 P HB2 1.910 -64 P HB3 2.310 -64 P CG 27.380 -64 P HG2 2.240 -64 P HG3 2.240 -64 P HD2 2.950 -64 P HD3 3.360 -64 P C 177.800 -65 G N 114.690 -65 G H 8.690 -65 G CA 43.780 -65 G HA2 4.730 -65 G HA3 3.720 -65 G C 173.200 -66 K N 120.790 -66 K H 8.220 -66 K CA 56.180 -66 K HA 4.370 -66 K CB 35.180 -66 K HB2 1.450 -66 K HB3 1.830 -66 K CG 23.980 -66 K HG2 1.360 -66 K HG3 1.360 -66 K CD 29.380 -66 K HD2 1.530 -66 K HD3 1.580 -66 K CE 41.680 -66 K HE2 2.960 -66 K HE3 2.960 -67 S CA 58.380 -67 S HA 4.260 -67 S CB 60.380 -67 S HB2 3.870 -67 S HB3 3.870 -67 S C 174.400 -68 G CA 45.280 -68 G HA2 4.200 -68 G HA3 3.670 -68 G C 173.300 -69 R N 121.690 -69 R H 8.060 -69 R CA 55.780 -69 R HA 4.210 -69 R CB 31.680 -69 R HB2 1.620 -69 R HB3 1.940 -69 R CG 27.180 -69 R HG2 0.630 -69 R HG3 1.060 -69 R CD 43.080 -69 R HD2 2.800 -69 R HD3 3.070 -69 R NE 88.600 -69 R HE 8.470 -69 R CZ 160.280 -69 R C 176.200 -70 T N 122.690 -70 T H 8.180 -70 T CA 60.680 -70 T HA 4.470 -70 T CB 71.580 -70 T HB 3.900 -70 T HG2 1.160 -70 T CG2 20.380 -70 T C 173.000 -71 W N 124.690 -71 W H 9.150 -71 W CA 56.680 -71 W HA 4.680 -71 W CB 32.280 -71 W HB2 3.360 -71 W HB3 2.960 -71 W CD1 126.280 -71 W CE3 120.880 -71 W CE2 139.380 -71 W NE1 129.800 -71 W HD1 7.090 -71 W HE3 7.080 -71 W CZ3 122.080 -71 W CZ2 114.580 -71 W HE1 8.850 -71 W HZ3 6.940 -71 W CH2 125.080 -71 W HZ2 7.450 -71 W HH2 6.980 -71 W C 174.300 -72 R N 121.690 -72 R H 8.610 -72 R CA 54.480 -72 R HA 5.080 -72 R CB 34.180 -72 R HB2 0.240 -72 R HB3 1.210 -72 R CG 29.280 -72 R HG2 1.260 -72 R HG3 1.260 -72 R CD 43.080 -72 R HD2 2.820 -72 R HD3 3.080 -72 R NE 92.400 -72 R HE 7.110 -72 R CZ 159.380 -72 R C 173.200 -73 E N 114.190 -73 E H 8.170 -73 E CA 52.880 -73 E HA 6.190 -73 E CB 35.980 -73 E HB2 2.230 -73 E HB3 2.030 -73 E CG 34.380 -73 E HG2 2.600 -73 E HG3 2.160 -73 E C 174.600 -74 A N 119.690 -74 A H 9.050 -74 A CA 52.480 -74 A HA 5.230 -74 A HB 1.240 -74 A CB 21.980 -74 A C 176.100 -75 D N 123.690 -75 D H 9.660 -75 D CA 55.280 -75 D HA 4.890 -75 D CB 40.380 -75 D HB2 3.420 -75 D HB3 2.490 -75 D C 176.100 -76 I N 126.790 -76 I H 7.750 -76 I CA 56.080 -76 I HA 4.260 -76 I CB 38.580 -76 I HB 0.920 -76 I HG2 -0.290 -76 I CG2 14.680 -76 I CG1 25.180 -76 I HG12 1.030 -76 I HG13 1.430 -76 I HD1 0.310 -76 I CD1 8.180 -76 I C 173.600 -77 N N 115.490 -77 N H 8.760 -77 N CA 54.680 -77 N HA 4.130 -77 N CB 36.080 -77 N HB2 3.090 -77 N HB3 3.330 -77 N ND2 120.300 -77 N HD21 8.630 -77 N HD22 6.320 -77 N C 173.300 -78 Y N 121.890 -78 Y H 8.980 -78 Y CA 60.280 -78 Y HA 4.320 -78 Y CB 38.080 -78 Y HB2 3.110 -78 Y HB3 3.110 -78 Y HD1 7.200 -78 Y HD2 7.200 -78 Y HE1 6.520 -78 Y HE2 6.520 -78 Y CD1 133.480 -78 Y CD2 133.480 -78 Y CE1 117.080 -78 Y CE2 117.080 -78 Y C 175.200 -79 T N 119.990 -79 T H 8.030 -79 T CA 63.180 -79 T HA 3.910 -79 T CB 70.180 -79 T HB 3.850 -79 T HG2 1.000 -79 T CG2 21.280 -79 T C 172.600 -80 S N 113.290 -80 S H 7.220 -80 S CA 58.380 -80 S HA 4.400 -80 S CB 64.480 -80 S HB2 3.710 -80 S HB3 3.720 -80 S C 172.900 -81 G N 107.890 -81 G H 8.770 -81 G CA 44.480 -81 G HA2 4.560 -81 G HA3 4.010 -81 G C 177.200 -82 F N 122.690 -82 F H 8.910 -82 F CA 59.880 -82 F HA 4.530 -82 F CB 39.180 -82 F HB2 3.090 -82 F HB3 3.490 -82 F HD1 7.600 -82 F HD2 7.600 -82 F HE1 7.460 -82 F HE2 7.460 -82 F CD1 131.780 -82 F CD2 131.780 -82 F CE1 131.780 -82 F CE2 131.780 -82 F CZ 129.780 -82 F HZ 7.260 -82 F C 175.900 -83 R N 118.290 -83 R H 7.960 -83 R CA 58.080 -83 R HA 4.360 -83 R CB 31.080 -83 R HB2 1.870 -83 R HB3 2.370 -83 R CG 26.880 -83 R HG2 1.410 -83 R HG3 1.870 -83 R CD 44.180 -83 R HD2 3.220 -83 R HD3 3.610 -83 R NE 88.200 -83 R HE 9.660 -83 R CZ 161.380 -83 R C 176.600 -84 N N 122.090 -84 N H 8.950 -84 N CA 51.880 -84 N HA 4.990 -84 N CB 38.780 -84 N HB2 3.760 -84 N HB3 3.210 -84 N ND2 117.900 -84 N HD21 7.860 -84 N HD22 8.330 -84 N C 177.100 -85 S N 113.290 -85 S H 8.300 -85 S CA 58.980 -85 S HA 4.400 -85 S CB 64.480 -85 S HB2 3.850 -85 S HB3 3.850 -85 S C 173.200 -86 D N 122.590 -86 D H 7.680 -86 D CA 54.280 -86 D HA 5.620 -86 D CB 41.980 -86 D HB2 3.220 -86 D HB3 2.270 -86 D C 178.100 -87 R N 123.990 -87 R H 9.440 -87 R CA 53.280 -87 R HA 5.600 -87 R CB 33.080 -87 R HB2 1.600 -87 R HB3 1.600 -87 R CG 24.680 -87 R HG2 1.220 -87 R HG3 0.940 -87 R CD 43.580 -87 R HD2 3.050 -87 R HD3 3.470 -87 R NE 92.200 -87 R HE 7.370 -87 R CZ 159.180 -87 R C 175.000 -88 I N 123.390 -88 I H 9.470 -88 I CA 59.580 -88 I HA 5.390 -88 I CB 41.780 -88 I HB 1.770 -88 I HG2 1.110 -88 I CG2 17.380 -88 I CG1 29.980 -88 I HG12 1.420 -88 I HG13 2.120 -88 I HD1 1.090 -88 I CD1 14.780 -88 I C 172.100 -89 L N 130.390 -89 L H 9.400 -89 L CA 51.180 -89 L HA 5.820 -89 L CB 42.580 -89 L HB2 1.650 -89 L HB3 1.530 -89 L CG 27.980 -89 L HG 1.470 -89 L HD1 0.400 -89 L HD2 0.740 -89 L CD1 23.580 -89 L CD2 23.980 -89 L C 175.300 -90 Y N 118.590 -90 Y H 9.290 -90 Y CA 53.580 -90 Y HA 6.520 -90 Y CB 41.980 -90 Y HB2 2.840 -90 Y HB3 2.970 -90 Y HE1 6.230 -90 Y HE2 6.230 -90 Y CD1 133.580 -90 Y HD1 6.790 -90 Y CE1 117.280 -90 Y CE2 117.280 -90 Y CD2 135.080 -90 Y HD2 6.560 -90 Y C 174.500 -91 S N 121.290 -91 S H 8.860 -91 S CA 56.180 -91 S HA 4.690 -91 S HB2 2.960 -91 S HB3 1.160 -91 S HG 5.400 -91 S C 176.600 -92 S N 113.890 -92 S H 8.030 -92 S CA 59.580 -92 S HA 3.510 -92 S CB 62.480 -92 S HB2 3.900 -92 S HB3 3.660 -92 S C 173.600 -93 D N 115.290 -93 D H 8.000 -93 D CA 52.080 -93 D HA 4.340 -93 D CB 37.580 -93 D HB2 2.410 -93 D HB3 2.990 -93 D C 174.000 -94 W N 115.690 -94 W H 7.170 -94 W CA 58.380 -94 W HA 4.100 -94 W CB 25.080 -94 W HB2 3.380 -94 W HB3 3.430 -94 W CD1 127.480 -94 W CE3 119.580 -94 W CE2 139.880 -94 W NE1 132.300 -94 W HD1 6.860 -94 W HE3 7.190 -94 W CZ3 121.280 -94 W CZ2 114.580 -94 W HE1 9.590 -94 W HZ3 6.790 -94 W CH2 122.780 -94 W HZ2 7.380 -94 W HH2 6.890 -94 W C 176.000 -95 L N 119.690 -95 L H 8.130 -95 L CA 55.580 -95 L HA 4.700 -95 L CB 43.080 -95 L HB2 2.070 -95 L HB3 1.640 -95 L CG 27.380 -95 L HG 1.630 -95 L HD1 1.030 -95 L HD2 0.930 -95 L CD1 23.180 -95 L CD2 24.580 -95 L C 178.000 -96 I N 118.690 -96 I H 8.780 -96 I CA 61.280 -96 I HA 5.640 -96 I CB 39.480 -96 I HB 1.840 -96 I HG2 1.150 -96 I CG2 18.780 -96 I CG1 26.680 -96 I HG12 1.360 -96 I HG13 1.800 -96 I HD1 1.040 -96 I CD1 13.380 -96 I C 174.700 -97 Y N 129.290 -97 Y H 10.330 -97 Y CA 56.380 -97 Y HA 5.500 -97 Y CB 44.480 -97 Y HB2 2.930 -97 Y HB3 2.790 -97 Y HD1 6.990 -97 Y HD2 6.990 -97 Y HE1 6.890 -97 Y HE2 6.890 -97 Y CD1 132.780 -97 Y CD2 132.780 -97 Y CE1 117.780 -97 Y CE2 117.780 -97 Y C 174.000 -98 K N 116.690 -98 K H 9.550 -98 K CA 53.980 -98 K HA 5.750 -98 K CB 38.080 -98 K HB2 1.650 -98 K HB3 1.410 -98 K CG 23.280 -98 K HG2 1.150 -98 K HG3 0.960 -98 K CD 28.880 -98 K HD2 0.810 -98 K HD3 0.400 -98 K CE 41.380 -98 K HE2 2.130 -98 K HE3 2.260 -98 K C 174.400 -99 T N 115.890 -99 T H 8.800 -99 T CA 59.580 -99 T HA 4.950 -99 T CB 70.080 -99 T HB 3.860 -99 T HG2 0.950 -99 T HG1 4.990 -99 T CG2 19.180 -99 T C 172.000 -100 T N 117.090 -100 T H 9.020 -100 T CA 60.580 -100 T HA 5.360 -100 T CB 69.280 -100 T HB 4.730 -100 T HG2 1.110 -100 T HG1 4.960 -100 T CG2 17.580 -100 T C 174.800 -101 D N 123.190 -101 D H 8.410 -101 D CA 51.780 -101 D HA 4.840 -101 D CB 39.980 -101 D HB2 2.340 -101 D HB3 3.000 -101 D C 176.400 -102 H N 118.490 -102 H H 8.800 -102 H CA 58.980 -102 H HA 3.080 -102 H CB 27.880 -102 H HB2 3.850 -102 H HB3 2.630 -102 H CD2 120.380 -102 H CE1 137.180 -102 H HD2 6.640 -102 H HE1 8.310 -102 H C 173.600 -103 Y N 106.990 -103 Y H 7.460 -103 Y CA 58.380 -103 Y HA 3.280 -103 Y CB 35.080 -103 Y HB2 3.510 -103 Y HB3 3.480 -103 Y HD1 6.650 -103 Y HD2 6.650 -103 Y HE1 6.490 -103 Y HE2 6.490 -103 Y CD1 132.880 -103 Y CD2 132.880 -103 Y CE1 118.180 -103 Y CE2 118.180 -103 Y C 174.200 -104 Q N 119.990 -104 Q H 7.350 -104 Q CA 58.480 -104 Q HA 4.170 -104 Q CB 28.180 -104 Q HB2 1.970 -104 Q HB3 2.040 -104 Q CG 34.180 -104 Q HG2 2.370 -104 Q HG3 2.500 -104 Q NE2 116.400 -104 Q HE21 7.550 -104 Q HE22 6.880 -104 Q C 177.200 -105 T N 114.590 -105 T H 9.880 -105 T CA 60.680 -105 T HA 4.580 -105 T CB 72.580 -105 T HB 4.060 -105 T HG2 1.160 -105 T CG2 21.780 -105 T C 172.900 -106 F N 117.790 -106 F H 8.630 -106 F CA 56.180 -106 F HA 5.760 -106 F CB 44.380 -106 F HB2 2.710 -106 F HB3 2.910 -106 F HD1 6.830 -106 F HD2 6.830 -106 F HE1 6.960 -106 F HE2 6.960 -106 F CD1 131.780 -106 F CD2 131.780 -106 F CE1 130.380 -106 F CE2 130.380 -106 F CZ 128.380 -106 F HZ 7.200 -106 F C 176.200 -107 T N 116.190 -107 T H 9.090 -107 T CA 61.280 -107 T HA 4.700 -107 T CB 72.080 -107 T HB 3.750 -107 T HG2 1.170 -107 T CG2 20.980 -107 T C 172.900 -108 K N 130.290 -108 K H 8.960 -108 K CA 58.080 -108 K HA 3.210 -108 K CB 33.080 -108 K HB2 1.180 -108 K HB3 1.630 -108 K CG 24.880 -108 K HG2 1.060 -108 K HG3 0.810 -108 K CD 29.380 -108 K HD2 1.540 -108 K HD3 1.670 -108 K CE 41.980 -108 K HE2 3.010 -108 K HE3 3.010 -108 K C 176.300 -109 I N 122.190 -109 I H 8.970 -109 I CA 62.380 -109 I HA 4.530 -109 I CB 39.480 -109 I HB 1.870 -109 I HG2 0.800 -109 I CG2 17.580 -109 I CG1 26.880 -109 I HG12 0.820 -109 I HG13 1.330 -109 I CD1 13.180 -109 I HD1 0.820 -109 I C 175.900 -110 R N 127.190 -110 R H 8.210 -110 R CA 56.880 -110 R HA 4.330 -110 R CB 32.980 -110 R HB2 1.760 -110 R HB3 2.030 -110 R CG 27.380 -110 R HG2 1.560 -110 R HG3 1.490 -110 R CD 42.880 -110 R HD2 3.240 -110 R HD3 3.640 -110 R NE 88.000 -110 R HE 7.130 -110 R CZ 159.980 - -S2 -1 0.622721280772 A -2 0.636945525546 Q -3 0.673179851328 V -4 0.722827400359 I -5 0.792586875089 N -6 0.863558923172 T -7 0.901289945699 F -8 0.90674811026 D -9 0.897912934407 G -10 0.900515658196 V -11 0.903418392037 A -12 0.910172204323 D -13 0.904285414671 Y -14 0.898074084338 L -15 0.877198030161 Q -16 0.867924292672 T -17 0.86059944264 Y -18 0.869127399577 H -19 0.855445798914 K -20 0.831197236354 L -21 0.813640163275 P -22 0.815522564245 D -23 0.841212811265 N -24 0.853802643914 Y -25 0.875875615597 I -26 0.881056429023 T -27 0.89861055164 K -28 0.895523335656 S -29 0.899782925752 E -30 0.895630149872 A -31 0.882772765613 Q -32 0.844971960593 A -33 0.795239308918 L -34 0.775838318095 G -35 0.776107305455 W -36 0.808952499206 V -37 0.816762074264 A -38 0.837399653618 S -39 0.839458877692 K -40 0.860873961888 G -41 0.848204076124 N -42 0.854280678422 L -43 0.846250856721 A -44 0.856776537454 D -45 0.818126600975 V -46 0.763899873185 A -47 0.745268853279 P -48 0.767160947199 G -49 0.830256372013 K -50 0.862969584028 S -51 0.873761955176 I -52 0.862404460609 G -53 0.811108495023 G -54 0.77495601869 D -55 0.747305126374 I -56 0.778939050861 F -57 0.813818734426 S -58 0.84660009616 N -59 0.831297351605 R -60 0.793275402654 E -61 0.787558832627 G -62 0.796421446643 K -63 0.830097091374 L -64 0.802257826917 P -65 0.778535857926 G -66 0.696316538954 K -67 0.65067358245 S -68 0.64087835903 G -69 0.686172051908 R -70 0.769749473871 T -71 0.835936591486 W -72 0.902726858307 R -73 0.922442142374 E -74 0.914187846127 A -75 0.901481961545 D -76 0.890252319995 I -77 0.87743175068 N -78 0.84971192224 Y -79 0.834881148272 T -80 0.816439865671 S -81 0.812064642423 G -82 0.787777239036 F -83 0.767066065412 R -84 0.778566982426 N -85 0.818899453095 S -86 0.887442394623 D -87 0.925043978306 R -88 0.945302911875 I -89 0.94751920059 L -90 0.938754771221 Y -91 0.900162591207 S -92 0.865682258574 S -93 0.832656203097 D -94 0.842090741523 W -95 0.863605041513 L -96 0.905291348081 I -97 0.92648283558 Y -98 0.932706158947 K -99 0.906782139616 T -100 0.889667508214 T -101 0.885434265427 D -102 0.902787178174 H -103 0.906523097896 Y -104 0.894512047685 Q -105 0.879391767424 T -106 0.875738234061 F -107 0.862661796589 T -108 0.831912997449 K -109 0.740882784167 I -110 0.700538165259 R - -pH -100.00 diff --git a/train_model/shifts/R154_bmr4704.tab b/train_model/shifts/R154_bmr4704.tab deleted file mode 100644 index e026fb1..0000000 --- a/train_model/shifts/R154_bmr4704.tab +++ /dev/null @@ -1,685 +0,0 @@ -DATA SEQUENCE TDYWQNWTDGGGIVNAVNGSGGNYSVNWSNTGNFVVGKGWTTGSPFRTINYNAGVWAPNGNGYLTLYGWTRSPLIEYYVVDSWGTYRPTGTYKGTVKSDGGTYDIYTTTRYNAPSIDGDRTTFTQYWSVRQTKRPTGSNATITFSNHVNAWKSHGMNLGSNWAYQVMATEGYQSSGSSNVTVW - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -3 T H 8.370 -3 T CA 61.650 -3 T CB 69.650 -3 T N 114.900 -4 D H 8.020 -4 D CA 53.550 -4 D CB 42.250 -4 D N 119.000 -5 Y H 7.840 -5 Y CA 58.350 -5 Y CB 42.250 -5 Y N 120.800 -6 W H 7.400 -6 W CA 54.550 -6 W CB 32.850 -6 W N 132.200 -7 Q H 8.130 -7 Q CA 52.550 -7 Q CB 29.950 -7 Q N 127.500 -8 N H 7.980 -8 N CA 52.550 -8 N CB 37.250 -8 N N 124.000 -9 W H 8.600 -9 W CA 57.450 -9 W CB 31.450 -9 W N 126.100 -10 T H 7.100 -10 T CA 57.750 -10 T N 119.500 -11 D H 7.500 -11 D CA 53.650 -11 D N 122.700 -12 G H 8.440 -12 G CA 44.750 -12 G N 109.200 -13 G H 8.470 -13 G CA 45.050 -13 G N 109.600 -14 G H 8.480 -14 G CA 46.350 -14 G N 112.400 -15 I H 8.180 -15 I CA 60.150 -15 I CB 40.850 -15 I N 121.300 -16 V H 8.460 -16 V CA 62.450 -16 V CB 33.050 -16 V N 127.400 -17 N H 8.750 -17 N CA 52.050 -17 N CB 38.650 -17 N N 126.400 -18 A H 8.790 -18 A CA 50.050 -18 A CB 22.050 -18 A N 130.000 -19 V H 9.400 -19 V CA 62.350 -19 V N 124.700 -20 N H 8.350 -20 N CA 51.750 -20 N CB 35.550 -20 N N 126.200 -21 G H 7.230 -21 G CA 44.150 -21 G N 113.300 -22 S H 8.300 -22 S CA 58.750 -22 S N 112.900 -23 G H 8.900 -23 G CA 47.450 -23 G N 113.700 -24 G H 9.300 -24 G CA 46.050 -24 G N 116.000 -25 N H 8.180 -25 N CA 54.350 -25 N CB 42.850 -25 N N 119.100 -26 Y H 9.740 -26 Y CA 57.750 -26 Y CB 42.850 -26 Y N 125.500 -27 S H 8.750 -27 S CA 56.650 -27 S CB 66.550 -27 S N 111.600 -28 V H 9.180 -28 V CA 61.150 -28 V CB 34.850 -28 V N 119.200 -29 N H 8.480 -29 N CA 53.250 -29 N CB 41.750 -29 N N 126.300 -30 W H 9.160 -30 W CA 55.850 -30 W CB 32.950 -30 W N 125.500 -31 S H 9.230 -31 S CA 57.450 -31 S CB 65.050 -31 S N 116.300 -32 N H 8.320 -32 N CA 54.350 -32 N N 126.100 -33 T H 8.330 -33 T CA 63.150 -33 T CB 71.450 -33 T N 106.100 -34 G H 7.610 -34 G CA 46.450 -34 G N 106.000 -35 N H 9.680 -35 N CA 52.550 -35 N CB 41.950 -35 N N 127.800 -36 F H 7.760 -36 F CB 41.750 -36 F N 119.600 -37 V H 9.160 -37 V CA 62.850 -37 V N 119.900 -38 V H 8.600 -38 V CA 58.650 -38 V CB 36.650 -38 V N 127.100 -39 G H 8.400 -39 G CA 45.750 -39 G N 108.700 -40 K H 6.440 -40 K CA 54.750 -40 K CB 38.650 -40 K N 115.600 -41 G H 7.930 -41 G CA 47.450 -41 G N 108.200 -42 W H 9.610 -42 W CA 59.850 -42 W CB 32.550 -42 W N 130.100 -43 T H 10.240 -43 T CA 66.150 -43 T N 123.600 -44 T H 8.500 -44 T CA 60.550 -44 T CB 70.250 -44 T N 114.300 -45 G H 8.180 -45 G CA 45.950 -46 S H 6.820 -46 S CA 52.250 -46 S CB 65.650 -46 S N 109.600 -47 P CA 62.950 -47 P CB 31.350 -48 F H 7.190 -48 F CA 55.650 -48 F CB 39.350 -48 F N 113.400 -49 R H 6.580 -49 R CA 57.050 -49 R CB 31.550 -49 R N 121.800 -50 T H 8.570 -50 T CA 62.550 -50 T CB 69.250 -50 T N 124.600 -51 I H 8.700 -51 I CA 62.350 -51 I CB 40.050 -51 I N 128.900 -52 N H 8.770 -52 N CA 51.050 -52 N CB 39.950 -52 N N 126.300 -53 Y H 8.610 -53 Y CA 56.850 -53 Y CB 41.050 -53 Y N 115.500 -54 N H 8.910 -54 N CA 53.050 -54 N N 116.700 -55 A H 9.670 -55 A CA 50.250 -55 A CB 18.150 -55 A N 132.600 -56 G H 8.320 -56 G CA 47.050 -56 G N 116.100 -57 V H 8.200 -57 V CA 62.450 -57 V CB 35.750 -57 V N 117.500 -58 W H 8.990 -58 W CA 56.250 -58 W CB 30.950 -59 A H 8.050 -59 A CA 49.650 -59 A CB 18.350 -59 A N 128.200 -60 P CA 63.550 -61 N H 9.310 -61 N CA 51.950 -61 N CB 37.450 -61 N N 125.100 -62 G H 8.130 -62 G CA 44.350 -62 G N 108.900 -63 N H 8.910 -63 N CA 53.750 -63 N CB 37.950 -63 N N 123.200 -64 G H 8.040 -64 G CA 46.350 -64 G N 117.500 -65 Y H 9.680 -65 Y CA 54.050 -65 Y CB 42.550 -65 Y N 118.100 -66 L H 7.950 -66 L CA 54.150 -66 L CB 40.650 -66 L N 126.400 -67 T H 8.950 -67 T CA 58.050 -67 T CB 72.550 -67 T N 121.600 -68 L H 9.310 -68 L CA 56.050 -68 L N 133.600 -69 Y H 9.620 -69 Y CA 56.450 -69 Y CB 43.350 -69 Y N 132.900 -70 G H 6.400 -70 G CA 45.550 -70 G N 112.000 -71 W H 6.110 -71 W CA 55.050 -71 W CB 35.350 -71 W N 110.500 -72 T H 9.130 -72 T CA 60.650 -72 T CB 72.850 -72 T N 112.400 -73 R H 8.870 -73 R CA 55.350 -73 R CB 33.350 -74 S H 8.570 -74 S CA 57.750 -74 S CB 61.950 -74 S N 110.200 -75 P CA 63.150 -75 P CB 34.750 -76 L H 7.760 -76 L CA 54.850 -76 L CB 42.550 -76 L N 119.000 -77 I H 8.100 -77 I CA 59.050 -77 I CB 41.150 -77 I N 129.700 -78 E H 7.420 -78 E CA 52.850 -78 E CB 32.050 -78 E N 128.800 -79 Y H 7.710 -79 Y CA 54.550 -79 Y CB 42.450 -79 Y N 122.600 -80 Y H 8.150 -80 Y CA 56.950 -80 Y CB 44.550 -80 Y N 114.500 -81 V H 8.080 -81 V CA 62.650 -81 V CB 32.150 -81 V N 120.000 -82 V H 9.630 -82 V CA 62.850 -82 V CB 33.850 -82 V N 126.800 -83 D H 8.400 -83 D CA 54.850 -83 D CB 43.550 -83 D N 128.500 -84 S H 8.230 -84 S CA 57.550 -84 S N 108.200 -85 W H 7.740 -85 W CA 57.250 -85 W CB 29.350 -85 W N 119.500 -86 G H 9.340 -86 G CA 45.050 -86 G N 110.500 -87 T H 8.050 -87 T CA 63.450 -87 T CB 68.950 -87 T N 117.500 -88 Y H 8.180 -88 Y CA 56.650 -88 Y CB 40.850 -89 R H 8.070 -89 R CA 51.650 -89 R CB 30.250 -89 R N 132.400 -90 P CA 62.950 -91 T H 6.030 -91 T CA 58.650 -91 T CB 71.950 -91 T N 105.300 -92 G H 5.220 -92 G CA 46.050 -92 G N 107.100 -93 T H 9.020 -93 T CA 64.150 -93 T CB 68.550 -93 T N 124.300 -94 Y H 9.090 -94 Y CA 59.950 -94 Y N 130.600 -95 K H 8.470 -95 K CA 53.850 -95 K CB 33.450 -95 K N 124.300 -96 G H 5.610 -96 G CA 44.850 -96 G N 103.200 -97 T H 8.130 -97 T CA 60.150 -97 T CB 74.250 -97 T N 108.900 -98 V H 9.290 -98 V CA 59.650 -98 V CB 34.750 -98 V N 119.600 -99 K H 8.510 -99 K CA 54.850 -99 K CB 32.950 -99 K N 128.900 -100 S H 8.750 -100 S CA 59.350 -100 S N 116.600 -101 D H 9.660 -101 D CA 55.750 -101 D N 124.200 -102 G H 8.840 -102 G CA 46.050 -102 G N 105.500 -103 G H 8.230 -103 G CA 43.350 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37.650 -151 N N 116.300 -152 A H 7.360 -152 A CA 54.950 -152 A CB 18.350 -152 A N 124.900 -153 W H 9.240 -153 W CA 58.550 -153 W CB 27.150 -153 W N 122.300 -154 K H 8.330 -154 K CA 60.550 -154 K CB 31.950 -154 K N 121.900 -155 S H 7.790 -155 S CA 61.150 -155 S N 116.200 -156 H H 7.530 -156 H CA 55.550 -156 H CB 28.850 -156 H N 118.300 -157 G H 7.850 -157 G CA 46.150 -157 G N 107.500 -158 M H 7.810 -158 M CA 54.150 -158 M CB 32.650 -158 M N 121.600 -159 N H 8.080 -159 N CA 53.150 -159 N N 119.500 -160 L H 9.140 -160 L CA 54.450 -160 L CB 43.250 -160 L N 128.500 -161 G H 7.080 -161 G CA 45.450 -161 G N 105.400 -162 S H 7.460 -162 S CA 58.650 -162 S CB 64.550 -162 S N 109.200 -163 N H 7.750 -163 N CA 51.750 -163 N CB 40.150 -163 N N 121.100 -164 W H 9.080 -164 W CA 59.850 -164 W CB 29.450 -164 W N 128.000 -165 A H 7.360 -165 A CA 49.850 -165 A CB 17.950 -165 A N 126.800 -166 Y H 6.120 -166 Y CA 57.850 -166 Y CB 38.350 -166 Y N 115.600 -167 Q H 8.610 -167 Q CA 55.250 -167 Q CB 34.850 -167 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7.370 -6 W CA 54.200 -6 W CB 32.470 -6 W N 131.970 -7 Q H 8.040 -7 Q CA 52.100 -7 Q CB 29.010 -7 Q N 127.530 -8 N H 7.980 -8 N CA 52.760 -8 N CB 37.210 -8 N N 124.600 -9 W H 8.330 -9 W CA 57.230 -9 W CB 31.670 -9 W N 126.000 -10 T H 7.170 -10 T CA 57.580 -10 T N 119.570 -11 D H 7.490 -11 D CA 53.500 -11 D N 122.920 -12 G H 8.470 -12 G CA 44.830 -12 G N 108.950 -13 G H 8.400 -13 G CA 45.760 -13 G N 109.580 -14 G H 8.490 -14 G CA 46.610 -14 G N 113.590 -15 I H 8.070 -15 I CA 60.070 -15 I CB 40.710 -15 I N 120.980 -16 V H 8.490 -16 V CA 62.140 -16 V CB 32.950 -16 V N 127.490 -17 N H 8.700 -17 N CA 52.020 -17 N CB 38.470 -17 N N 126.250 -18 A H 8.700 -18 A CA 50.860 -18 A CB 22.060 -18 A N 130.050 -19 V H 9.410 -19 V CA 62.440 -19 V N 125.010 -20 N H 8.290 -20 N CA 51.700 -20 N CB 35.730 -20 N N 126.350 -21 G H 7.210 -21 G CA 44.130 -21 G N 113.400 -22 S H 8.340 -22 S CA 58.580 -22 S N 113.260 -23 G H 8.910 -23 G CA 47.450 -23 G N 113.840 -24 G H 9.320 -24 G CA 46.050 -24 G N 116.290 -25 N H 8.220 -25 N CA 54.320 -25 N CB 42.900 -25 N N 119.180 -26 Y H 9.680 -26 Y CA 57.470 -26 Y CB 42.890 -26 Y N 124.670 -27 S H 8.750 -27 S CA 56.560 -27 S CB 66.580 -27 S N 111.720 -28 V H 9.140 -28 V CA 61.010 -28 V CB 34.960 -28 V N 119.100 -29 N H 8.460 -29 N CA 53.090 -29 N CB 41.790 -29 N N 126.340 -30 W H 9.380 -31 S H 9.230 -31 S CA 57.380 -31 S CB 64.940 -31 S N 116.460 -33 T H 8.190 -33 T CA 62.960 -33 T CB 71.240 -33 T N 106.270 -34 G H 7.370 -35 N H 9.920 -35 N CA 51.540 -35 N CB 42.990 -35 N N 128.210 -37 V H 9.200 -40 K H 6.470 -40 K CA 54.820 -40 K CB 38.820 -40 K N 115.720 -41 G H 7.850 -41 G CA 47.570 -41 G N 108.520 -42 W H 9.680 -42 W CA 59.830 -42 W CB 32.730 -42 W N 130.470 -43 T H 10.220 -43 T CA 66.070 -43 T N 123.700 -44 T H 7.960 -44 T CA 60.810 -44 T CB 70.300 -44 T N 114.520 -45 G H 8.150 -45 G CA 45.860 -46 S H 6.890 -46 S CA 52.360 -46 S CB 65.580 -46 S N 109.780 -47 P CA 60.110 -47 P CB 29.570 -48 F H 7.180 -48 F CA 55.540 -48 F CB 39.440 -48 F N 113.380 -49 R H 6.600 -49 R CA 56.860 -49 R CB 31.660 -49 R N 121.910 -50 T H 8.570 -50 T CA 62.330 -50 T CB 69.210 -50 T N 124.760 -51 I H 8.720 -51 I CA 62.580 -51 I CB 40.560 -51 I N 128.920 -52 N H 8.740 -52 N CA 51.100 -52 N CB 40.200 -52 N N 126.220 -53 Y H 8.580 -53 Y CA 56.720 -53 Y CB 41.700 -53 Y N 115.430 -54 N H 8.860 -54 N CA 53.080 -54 N N 116.510 -55 A H 9.640 -55 A CA 50.210 -55 A CB 18.560 -55 A N 132.540 -56 G H 8.310 -56 G CA 46.960 -56 G N 116.420 -57 V H 8.220 -57 V CA 62.440 -57 V CB 35.850 -57 V N 117.630 -58 W H 9.030 -58 W CA 55.980 -58 W CB 31.390 -59 A H 8.030 -59 A CA 49.700 -59 A CB 18.550 -59 A N 128.200 -60 P CA 63.660 -61 N H 9.290 -61 N CA 51.790 -61 N CB 37.550 -61 N N 125.390 -62 G H 8.100 -62 G CA 44.360 -62 G N 109.280 -63 N H 8.820 -63 N CA 53.770 -63 N CB 38.210 -63 N N 123.430 -64 G H 8.070 -64 G CA 46.310 -64 G N 117.420 -65 Y H 9.910 -65 Y CA 53.820 -65 Y CB 42.730 -65 Y N 118.540 -66 L H 8.030 -66 L CA 53.960 -66 L CB 40.670 -66 L N 126.700 -67 T H 8.960 -67 T CA 58.030 -67 T CB 72.120 -67 T N 121.640 -68 L H 9.390 -68 L CA 56.590 -68 L N 133.840 -69 Y H 9.390 -69 Y CA 56.830 -69 Y CB 44.140 -69 Y N 133.030 -70 G H 6.380 -70 G CA 45.440 -70 G N 114.030 -71 W H 6.220 -71 W CA 54.710 -71 W CB 35.740 -71 W N 110.550 -72 T H 8.940 -72 T CA 60.800 -72 T CB 72.590 -72 T N 112.190 -73 R H 8.870 -73 R CA 55.600 -73 R CB 33.820 -74 S H 8.630 -74 S CA 57.560 -74 S CB 61.820 -74 S N 110.560 -75 P CA 62.180 -75 P CB 33.910 -76 L H 7.820 -76 L CA 54.720 -76 L CB 42.420 -76 L N 119.900 -77 I H 8.120 -77 I CA 59.010 -77 I CB 41.750 -77 I N 130.240 -78 E H 7.350 -78 E CA 52.420 -78 E CB 32.350 -78 E N 128.740 -79 Y H 7.770 -79 Y CA 54.580 -79 Y CB 42.470 -79 Y N 123.610 -80 Y H 8.070 -80 Y CA 57.320 -80 Y CB 45.120 -80 Y N 115.040 -81 V H 7.670 -81 V CA 62.870 -81 V CB 32.410 -81 V N 118.060 -82 V H 9.610 -82 V CA 62.970 -82 V CB 33.690 -82 V N 126.370 -83 D H 8.500 -83 D CA 54.920 -83 D CB 43.650 -83 D N 128.660 -84 S H 8.260 -84 S CA 57.690 -84 S N 108.750 -85 W H 7.750 -85 W CA 57.340 -85 W CB 29.560 -85 W N 119.560 -86 G H 9.380 -86 G CA 45.050 -86 G N 110.770 -87 T H 8.030 -87 T CA 63.360 -87 T CB 68.820 -87 T N 117.690 -88 Y H 8.160 -88 Y CA 56.600 -88 Y CB 40.760 -89 R H 8.140 -89 R CA 51.810 -89 R CB 30.570 -89 R N 132.730 -90 P CA 62.710 -91 T H 5.930 -91 T CA 58.600 -91 T CB 71.650 -91 T N 105.790 -92 G H 5.220 -92 G CA 46.110 -92 G N 106.900 -93 T H 8.950 -93 T CA 64.100 -93 T CB 68.260 -93 T N 124.280 -94 Y H 9.050 -94 Y CA 59.690 -94 Y N 130.590 -95 K H 8.460 -95 K CA 53.580 -95 K CB 33.740 -95 K N 124.560 -96 G H 5.560 -96 G CA 44.550 -96 G N 102.810 -97 T H 8.120 -97 T CA 60.080 -97 T CB 74.190 -97 T N 109.660 -98 V H 9.340 -98 V CA 59.740 -98 V CB 34.970 -98 V N 120.490 -99 K H 8.470 -99 K CA 54.920 -99 K CB 33.330 -99 K N 128.650 -100 S H 8.740 -100 S CA 59.150 -100 S N 116.520 -101 D H 9.660 -101 D CA 55.730 -101 D N 124.350 -102 G H 8.840 -102 G CA 46.070 -102 G N 105.800 -103 G H 8.230 -103 G CA 43.300 -103 G N 108.960 -104 T H 8.050 -104 T CA 62.550 -104 T CB 69.720 -104 T N 116.380 -105 Y H 9.790 -105 Y CA 56.050 -105 Y CB 39.680 -105 Y N 126.230 -106 D H 8.800 -106 D CA 54.550 -106 D CB 45.150 -106 D N 121.940 -107 I H 8.390 -107 I CA 59.580 -107 I CB 39.640 -107 I N 121.600 -108 Y H 9.150 -108 Y CA 54.690 -108 Y CB 43.750 -108 Y N 122.820 -109 T H 8.220 -109 T CA 59.970 -109 T CB 71.600 -109 T N 108.300 -110 T H 8.930 -110 T CA 61.610 -110 T CB 73.090 -110 T N 114.250 -111 T H 8.460 -111 T CA 61.990 -111 T CB 71.330 -111 T N 115.630 -112 R H 8.120 -112 R CA 53.080 -112 R CB 31.680 -112 R N 124.700 -113 Y H 8.160 -113 Y CA 56.400 -113 Y CB 40.940 -113 Y N 118.940 -114 N H 7.890 -114 N CA 54.110 -114 N CB 37.320 -115 A H 9.540 -115 A CA 50.200 -115 A CB 22.340 -115 A N 122.580 -117 S H 8.880 -117 S CA 56.810 -117 S CB 67.980 -117 S N 113.960 -119 D H 7.460 -119 D CA 53.850 -119 D CB 42.220 -119 D N 119.990 -120 G H 7.020 -120 G CA 45.070 -120 G N 108.400 -121 D H 8.270 -121 D CA 56.060 -121 D CB 41.700 -121 D N 117.940 -122 R H 8.230 -122 R CA 55.040 -122 R CB 30.710 -122 R N 120.100 -123 T H 9.160 -123 T CA 60.430 -123 T CB 73.340 -123 T N 115.650 -124 T H 8.340 -124 T CA 61.150 -124 T CB 71.480 -124 T N 117.790 -125 F H 7.870 -125 F CA 55.850 -125 F CB 39.310 -125 F N 121.610 -126 T H 7.380 -126 T CA 62.320 -126 T CB 69.950 -126 T N 116.240 -127 Q H 9.010 -127 Q CA 53.190 -127 Q CB 30.920 -127 Q N 122.670 -128 Y H 7.790 -128 Y CA 51.990 -128 Y CB 38.410 -128 Y N 121.850 -129 W H 8.460 -129 W CA 56.070 -129 W CB 32.730 -129 W N 117.100 -130 S H 8.910 -130 S CA 58.440 -130 S CB 66.290 -130 S N 120.220 -131 V H 10.310 -131 V CA 61.350 -131 V CB 35.430 -131 V N 124.190 -132 R H 9.050 -132 R CA 58.830 -132 R CB 30.240 -133 Q H 9.050 -133 Q CA 60.200 -133 Q CB 28.460 -133 Q N 122.160 -134 T H 7.510 -134 T CA 59.060 -134 T CB 71.580 -134 T N 106.540 -135 K H 8.590 -135 K CA 58.480 -135 K CB 32.400 -136 R H 9.050 -136 R CA 55.140 -136 R CB 32.670 -136 R N 126.960 -137 P CA 63.200 -138 T H 8.500 -138 T CA 60.430 -138 T CB 70.070 -138 T N 114.080 -139 G H 9.070 -139 G CA 45.790 -139 G N 113.640 -140 S H 7.450 -140 S CA 56.190 -140 S CB 65.120 -140 S N 113.070 -141 N H 8.730 -141 N CA 54.560 -141 N CB 37.100 -141 N N 122.080 -142 A H 9.370 -142 A CA 51.210 -142 A CB 21.470 -142 A N 129.730 -143 T H 7.250 -143 T CA 61.030 -143 T CB 72.240 -143 T N 112.160 -144 I H 9.510 -144 I CA 61.620 -144 I CB 41.100 -144 I N 125.120 -145 T H 10.560 -145 T CA 61.670 -145 T CB 66.080 -145 T N 131.240 -146 F H 7.550 -146 F CA 59.750 -146 F CB 39.330 -146 F N 127.550 -147 S H 9.010 -147 S CA 61.000 -147 S CB 62.330 -147 S N 114.540 -148 N H 7.140 -148 N CA 55.090 -148 N CB 36.490 -148 N N 117.970 -149 H H 6.730 -149 H CA 59.450 -149 H CB 29.950 -149 H N 121.950 -150 V H 7.200 -150 V CA 66.490 -150 V CB 31.580 -150 V N 117.510 -151 N H 7.930 -151 N CA 55.880 -151 N CB 37.860 -151 N N 116.330 -152 A H 7.320 -152 A CA 54.890 -152 A CB 18.540 -152 A N 124.860 -153 W H 9.310 -153 W CA 58.600 -153 W CB 27.660 -153 W N 122.270 -154 K H 8.330 -154 K CA 60.460 -154 K CB 32.400 -154 K N 121.920 -155 S H 7.750 -155 S CA 61.140 -155 S N 116.170 -156 H H 7.500 -156 H CA 55.070 -156 H CB 28.690 -156 H N 118.110 -157 G H 7.800 -157 G CA 46.210 -157 G N 107.410 -158 M H 7.800 -158 M CA 53.900 -158 M CB 33.260 -158 M N 121.900 -159 N H 8.050 -159 N CA 53.160 -159 N N 119.870 -160 L H 9.100 -160 L CA 54.340 -160 L CB 43.080 -160 L N 128.590 -161 G H 7.030 -161 G CA 45.330 -161 G N 105.720 -162 S H 7.450 -162 S CA 58.670 -162 S CB 64.220 -162 S N 109.230 -163 N H 7.650 -163 N CA 51.590 -163 N CB 40.010 -163 N N 120.950 -164 W H 9.090 -164 W CA 60.060 -164 W CB 29.710 -164 W N 128.040 -165 A H 7.300 -165 A CA 49.840 -165 A CB 18.330 -165 A N 126.990 -166 Y H 6.120 -166 Y CA 57.810 -166 Y CB 38.450 -166 Y N 115.630 -167 Q H 8.750 -167 Q CA 55.260 -167 Q CB 35.360 -167 Q N 123.130 -168 V H 10.200 -168 V CA 58.360 -168 V CB 36.760 -168 V N 118.160 -169 M H 8.430 -169 M CA 54.740 -169 M CB 32.450 -169 M N 121.080 -170 A H 9.840 -170 A CA 52.030 -170 A CB 23.840 -170 A N 134.320 -171 T H 9.030 -171 T CA 62.390 -171 T N 113.580 -172 E H 8.750 -172 E CA 52.480 -172 E CB 31.890 -172 E N 127.600 -173 G H 5.980 -173 G CA 43.600 -173 G N 109.690 -174 Y H 6.950 -174 Y CA 56.810 -174 Y CB 40.540 -174 Y N 117.630 -175 Q H 7.380 -175 Q CA 55.720 -175 Q CB 25.570 -175 Q N 123.590 -176 S H 7.490 -176 S CA 55.780 -176 S N 110.190 -177 S H 7.560 -177 S CA 56.330 -177 S CB 66.880 -177 S N 110.840 -178 G H 7.470 -178 G CA 44.790 -178 G N 107.150 -179 S H 6.360 -179 S CA 57.370 -179 S CB 66.700 -179 S N 112.110 -180 S H 9.470 -180 S CA 56.620 -180 S CB 67.250 -180 S N 116.190 -181 N H 9.160 -181 N CA 54.840 -181 N CB 41.210 -181 N N 125.020 -182 V H 8.530 -182 V CA 61.150 -182 V CB 36.660 -182 V N 125.420 -183 T H 8.530 -183 T CA 62.700 -183 T CB 70.430 -183 T N 122.780 -184 V H 8.490 -185 W H 9.460 - -S2 -12 0.614688558283 G -21 0.898005310383 G -44 0.70676212681 T -56 0.837035264496 G -64 0.810702292268 G -86 0.780905873533 G -87 0.828203887209 T -88 0.871709066677 Y -91 0.939182729392 T -96 0.941704100876 G -104 0.465914617582 T -126 0.683289991893 T -147 0.90854606644 S -151 0.906683290071 N -166 0.860776829414 Y -167 0.875183559515 Q - -pH -5.40 diff --git a/train_model/shifts/R156_bmr5540.tab b/train_model/shifts/R156_bmr5540.tab deleted file mode 100644 index 83424c0..0000000 --- a/train_model/shifts/R156_bmr5540.tab +++ /dev/null @@ -1,1385 +0,0 @@ -DATA SEQUENCE PKALIVYGSTTGNTEYTAETIARELADAGYEVDSRDAASVEAGGLFEGFDLVLLGCSTWGDDSIELQDDFIPLFDSLEETGAQGRKVACFGCGDSSYEYFCGAVDAIEEKLKNLGAEIVQDGLRIDGDPRAARDDIVGWAHDVRGAI - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -2 P HA 4.300 -2 P HB2 2.100 -2 P HB3 1.300 -2 P HG2 1.600 -2 P HG3 1.100 -2 P HD2 3.100 -2 P HD3 2.500 -2 P C 172.310 -2 P CA 61.350 -2 P CB 32.550 -2 P CG 26.450 -2 P CD 49.550 -3 K H 10.200 -3 K HA 5.500 -3 K HB2 2.100 -3 K HB3 1.800 -3 K HG2 1.600 -3 K HG3 1.600 -3 K HE2 2.700 -3 K HE3 2.700 -3 K C 175.710 -3 K CA 55.850 -3 K CB 36.050 -3 K CG 24.950 -3 K CD 29.250 -3 K CE 41.650 -3 K N 122.230 -4 A H 9.500 -4 A HA 6.000 -4 A HB 1.200 -4 A C 173.710 -4 A CA 49.650 -4 A CB 22.950 -4 A N 126.730 -5 L H 8.200 -5 L HA 5.000 -5 L HB2 0.700 -5 L HB3 -0.800 -5 L HG 0.900 -5 L HD1 0.600 -5 L HD2 0.500 -5 L C 174.410 -5 L CA 52.350 -5 L CB 42.750 -5 L CG 27.150 -5 L CD1 21.150 -5 L CD2 21.150 -5 L N 124.930 -6 I H 9.200 -6 I HA 5.400 -6 I HB 1.900 -6 I HD1 0.700 -6 I C 174.710 -6 I CA 59.650 -6 I CB 40.350 -6 I CG1 27.450 -6 I CG2 17.850 -6 I CD1 14.550 -6 I N 125.830 -7 V H 8.800 -7 V HA 5.600 -7 V HB 2.000 -7 V HG1 0.700 -7 V HG2 0.900 -7 V C 174.810 -7 V CA 59.950 -7 V CB 34.050 -7 V CG1 21.350 -7 V CG2 21.350 -7 V N 125.530 -8 Y H 7.800 -8 Y HA 6.400 -8 Y HB2 2.600 -8 Y HB3 2.600 -8 Y C 172.810 -8 Y CA 53.750 -8 Y N 120.630 -9 G H 8.500 -9 G HA2 5.000 -9 G HA3 3.600 -9 G C 172.410 -9 G CA 44.750 -9 G N 110.430 -10 S H 9.200 -10 S HA 5.400 -10 S HB2 4.000 -10 S HB3 3.500 -10 S HG 8.000 -10 S C 174.210 -10 S CA 56.950 -10 S CB 67.150 -10 S N 117.830 -11 T H 11.900 -11 T HA 4.500 -11 T HB 4.500 -11 T HG2 1.000 -11 T C 175.510 -11 T CA 65.550 -11 T CB 69.850 -11 T CG2 22.350 -11 T N 132.030 -12 T H 9.700 -12 T HA 4.900 -12 T HB 4.700 -12 T HG2 1.400 -12 T C 174.810 -12 T CA 60.650 -12 T CG2 23.150 -12 T N 114.730 -13 G H 7.600 -13 G HA2 4.600 -13 G HA3 3.900 -13 G C 177.010 -13 G CA 45.750 -13 G N 110.430 -14 N H 10.000 -14 N HA 4.800 -14 N HB2 3.600 -14 N HB3 3.000 -14 N C 178.910 -14 N CA 56.950 -14 N CB 35.850 -14 N N 128.530 -15 T HA 3.800 -15 T HB 4.300 -15 T HG1 6.300 -15 T HG2 1.100 -15 T C 176.410 -15 T CA 68.250 -15 T CB 67.150 -15 T CG2 22.850 -15 T N 128.230 -16 E H 7.300 -16 E HA 3.000 -16 E HB2 1.800 -16 E HB3 1.800 -16 E C 176.210 -16 E CA 59.750 -16 E CB 29.350 -16 E CG 35.550 -16 E N 121.730 -17 Y H 8.200 -17 Y HA 4.100 -17 Y HB2 3.200 -17 Y HB3 3.200 -17 Y C 179.110 -17 Y CA 61.350 -17 Y CB 37.650 -17 Y N 121.130 -18 T H 8.100 -18 T HA 3.300 -18 T HB 4.400 -18 T HG2 0.800 -18 T C 174.610 -18 T CA 67.550 -18 T CB 68.250 -18 T CG2 22.050 -18 T N 120.430 -19 A H 8.300 -19 A HA 3.400 -19 A HB 1.300 -19 A C 178.410 -19 A CA 55.350 -19 A CB 18.950 -19 A N 123.830 -20 E H 8.100 -20 E HA 3.900 -20 E HB2 2.000 -20 E HB3 1.800 -20 E HG2 2.300 -20 E HG3 2.100 -20 E C 179.110 -20 E CA 59.950 -20 E CB 29.350 -20 E CG 36.050 -20 E N 118.330 -21 T H 7.700 -21 T HA 3.600 -21 T HB 4.100 -21 T HG2 1.000 -21 T C 176.510 -21 T CA 66.850 -21 T CB 68.050 -21 T CG2 21.150 -21 T N 117.930 -22 I H 7.900 -22 I HA 3.100 -22 I HG12 1.400 -22 I HG13 0.500 -22 I HG2 0.600 -22 I HD1 -0.300 -22 I C 177.010 -22 I CA 65.950 -22 I CB 38.150 -22 I CG1 29.750 -22 I CG2 17.550 -22 I CD1 13.450 -22 I N 122.230 -23 A H 8.700 -23 A HA 3.600 -23 A HB 1.400 -23 A C 179.310 -23 A CA 55.850 -23 A CB 18.250 -23 A N 120.830 -24 R H 7.600 -24 R HA 4.000 -24 R HB2 2.000 -24 R HB3 1.900 -24 R HG2 1.700 -24 R HG3 1.700 -24 R HD2 3.200 -24 R HD3 3.200 -24 R C 178.410 -24 R CA 58.850 -24 R CB 29.850 -24 R CG 27.150 -24 R CD 43.150 -24 R N 116.930 -25 E H 7.300 -25 E HA 4.000 -25 E HB2 2.200 -25 E HB3 2.100 -25 E HG2 2.500 -25 E HG3 2.200 -25 E C 179.910 -25 E CA 58.650 -25 E CB 29.350 -25 E CG 40.450 -25 E CD 180.150 -25 E N 116.930 -26 L H 8.100 -26 L HA 3.700 -26 L HB2 1.600 -26 L HB3 0.800 -26 L HG 1.400 -26 L HD1 0.400 -26 L HD2 0.100 -26 L C 179.110 -26 L CA 58.150 -26 L CB 40.450 -26 L CG 26.950 -26 L CD1 25.450 -26 L CD2 21.650 -26 L N 118.430 -27 A H 8.600 -27 A HA 4.700 -27 A HB 1.700 -27 A C 182.310 -27 A CA 54.950 -27 A CB 17.850 -27 A N 124.630 -28 D H 8.300 -28 D HA 4.500 -28 D HB2 2.800 -28 D HB3 2.700 -28 D C 177.110 -28 D CA 56.750 -28 D CB 40.450 -28 D N 120.430 -29 A H 7.400 -29 A HA 4.600 -29 A HB 1.500 -29 A C 177.210 -29 A CA 51.450 -29 A N 119.830 -30 G H 8.000 -30 G HA2 4.400 -30 G HA3 3.800 -30 G C 175.210 -30 G CA 45.250 -30 G N 105.730 -31 Y H 8.200 -31 Y HA 4.500 -31 Y HB2 2.600 -31 Y HB3 2.400 -31 Y C 176.410 -31 Y CA 58.650 -31 Y CB 38.350 -31 Y N 120.330 -32 E H 8.500 -32 E HA 4.600 -32 E HB2 2.100 -32 E HB3 2.100 -32 E HG2 2.400 -32 E HG3 2.300 -32 E C 175.710 -32 E CA 56.250 -32 E CB 30.250 -32 E CG 36.350 -32 E N 122.130 -33 V H 8.800 -33 V HA 5.000 -33 V HB 2.000 -33 V HG1 0.900 -33 V HG2 0.900 -33 V C 174.210 -33 V CA 61.550 -33 V CB 33.950 -33 V CG1 21.850 -33 V CG2 21.850 -33 V N 126.830 -34 D H 8.900 -34 D HA 4.900 -34 D HB2 3.000 -34 D HB3 2.700 -34 D C 173.910 -34 D CA 52.650 -34 D CB 43.150 -34 D N 130.930 -35 S H 8.300 -35 S HA 5.700 -35 S HB2 3.800 -35 S HB3 3.600 -35 S HG 4.700 -35 S C 175.010 -35 S CA 56.250 -35 S CB 64.350 -35 S N 119.230 -36 R H 9.600 -36 R HA 4.700 -36 R HG2 1.600 -36 R HG3 1.400 -36 R HD2 3.200 -36 R HD3 2.700 -36 R C 172.910 -36 R CA 54.250 -36 R CB 34.650 -36 R CG 26.450 -36 R CD 44.150 -36 R N 125.230 -37 D H 8.200 -37 D HA 3.500 -37 D HB2 2.500 -37 D HB3 2.500 -37 D C 178.410 -37 D CA 52.650 -37 D CB 41.550 -37 D N 122.230 -38 A H 9.400 -38 A HA 3.600 -38 A HB 1.000 -38 A C 177.910 -38 A CA 54.450 -38 A CB 18.550 -38 A N 131.230 -39 A H 9.000 -39 A HA 4.200 -39 A HB 1.300 -39 A C 178.510 -39 A CA 53.950 -39 A CB 18.750 -39 A N 118.430 -40 S H 8.100 -40 S HA 4.600 -40 S HB2 4.100 -40 S HB3 3.900 -40 S C 174.710 -40 S CA 58.150 -40 S CB 65.250 -40 S N 110.830 -41 V H 7.000 -41 V HA 4.600 -41 V HB 2.100 -41 V HG1 0.800 -41 V HG2 0.800 -41 V C 174.910 -41 V CA 59.750 -41 V CB 33.750 -41 V CG1 22.350 -41 V CG2 19.050 -41 V N 114.030 -42 E H 8.200 -42 E HA 4.500 -42 E HB2 2.000 -42 E HB3 1.800 -42 E HG2 2.200 -42 E HG3 2.200 -42 E C 176.310 -42 E CA 54.450 -42 E CB 31.450 -42 E CG 36.050 -42 E N 121.830 -43 A H 8.600 -43 A HA 3.500 -43 A HB 1.200 -43 A C 179.110 -43 A CA 55.350 -43 A N 124.430 -44 G H 8.300 -44 G HA2 3.700 -44 G HA3 3.500 -44 G C 176.310 -44 G CA 48.050 -44 G N 102.830 -45 G H 9.000 -45 G HA2 4.000 -45 G HA3 3.800 -45 G C 176.210 -45 G CA 46.350 -45 G N 116.930 -46 L H 7.600 -46 L HA 4.100 -46 L HB2 1.900 -46 L HB3 1.000 -46 L HG 1.700 -46 L HD1 0.800 -46 L HD2 1.000 -46 L C 176.710 -46 L CA 58.150 -46 L CB 42.250 -46 L CG 27.150 -46 L CD1 22.150 -46 L N 120.830 -47 F H 8.500 -47 F HA 4.900 -47 F HB2 3.400 -47 F HB3 3.100 -47 F C 176.210 -47 F CA 54.250 -47 F CB 36.750 -47 F N 110.330 -48 E H 7.600 -48 E HA 4.100 -48 E HB2 2.100 -48 E HB3 2.100 -48 E HG2 2.300 -48 E HG3 2.300 -48 E C 177.610 -48 E CA 58.150 -48 E CG 36.050 -48 E N 118.130 -49 G H 8.500 -49 G HA2 3.900 -49 G HA3 3.600 -49 G C 174.110 -49 G CA 44.950 -49 G N 109.530 -50 F H 7.600 -50 F HA 4.500 -50 F HB2 3.000 -50 F HB3 2.800 -50 F C 175.010 -50 F CA 59.550 -50 F CB 40.450 -50 F N 116.930 -51 D H 8.700 -51 D HA 4.000 -51 D HB2 2.300 -51 D HB3 2.000 -51 D C 175.010 -51 D CA 56.750 -51 D CB 42.950 -51 D N 121.230 -52 L H 7.800 -52 L HA 4.900 -52 L HB2 1.500 -52 L HB3 1.300 -52 L HG 1.500 -52 L HD1 0.600 -52 L HD2 0.700 -52 L C 173.710 -52 L CA 53.950 -52 L CB 45.950 -52 L CG 27.750 -52 L CD1 25.650 -52 L CD2 21.650 -52 L N 119.030 -53 V H 8.600 -53 V HA 4.800 -53 V HB 1.500 -53 V HG1 0.500 -53 V HG2 -0.100 -53 V C 173.310 -53 V CA 60.650 -53 V CB 34.450 -53 V CG1 20.550 -53 V CG2 19.850 -53 V N 126.730 -54 L H 9.500 -54 L HA 6.000 -54 L HB2 2.100 -54 L HB3 2.100 -54 L HG 1.600 -54 L HD1 0.800 -54 L HD2 1.000 -54 L C 175.210 -54 L CA 52.350 -54 L CB 44.550 -54 L CG 27.150 -54 L N 125.530 -55 L H 8.300 -55 L HA 5.500 -55 L HB2 2.000 -55 L HB3 1.500 -55 L HG 1.700 -55 L HD1 1.200 -55 L HD2 1.000 -55 L C 174.310 -55 L CA 52.650 -55 L CG 26.950 -55 L CD1 24.150 -55 L CD2 24.150 -55 L N 121.130 -56 G H 8.900 -56 G HA2 4.400 -56 G HA3 1.600 -56 G C 172.810 -56 G CA 42.450 -56 G N 110.130 -57 C H 7.900 -57 C HA 5.000 -57 C HB2 2.000 -57 C HB3 1.700 -57 C HG 3.200 -57 C C 172.610 -57 C CA 59.050 -57 C CB 30.550 -57 C N 120.430 -58 S H 7.500 -58 S HA 5.100 -58 S HB2 4.500 -58 S HB3 4.300 -58 S HG 8.500 -58 S C 173.610 -58 S CA 56.250 -58 S CB 63.850 -58 S N 119.530 -59 T H 6.300 -59 T HA 4.600 -59 T HB 3.300 -59 T HG1 6.000 -59 T HG2 1.400 -59 T C 171.110 -59 T CA 63.850 -59 T CB 70.850 -59 T CG2 23.350 -59 T N 114.430 -60 W H 8.100 -60 W HA 4.900 -60 W HB2 3.500 -60 W HB3 2.000 -60 W C 177.010 -60 W CA 57.450 -60 W N 123.530 -61 G H 8.100 -61 G HA2 4.400 -61 G HA3 4.300 -61 G C 175.210 -61 G CA 45.250 -61 G N 112.030 -62 D H 8.800 -62 D HA 5.000 -62 D HB2 2.900 -62 D HB3 2.900 -62 D C 176.010 -62 D CA 56.150 -62 D CB 41.450 -62 D N 120.430 -63 D H 8.800 -63 D HA 4.900 -63 D HB2 3.000 -63 D HB3 2.700 -63 D C 174.710 -63 D CA 53.750 -63 D CB 40.650 -63 D N 118.630 -64 S H 7.800 -64 S HA 4.700 -64 S HB2 3.800 -64 S HB3 3.800 -64 S HG 1.100 -64 S C 172.910 -64 S CA 56.950 -64 S CB 64.850 -64 S N 112.630 -65 I H 8.300 -65 I HA 3.900 -65 I HB 1.400 -65 I HG12 1.000 -65 I HG13 0.600 -65 I HD1 0.400 -65 I C 175.310 -65 I CA 62.950 -65 I CB 37.550 -65 I CG1 28.450 -65 I CG2 16.250 -65 I CD1 12.950 -65 I N 120.630 -66 E H 7.400 -66 E HA 4.700 -66 E HB2 1.900 -66 E HB3 1.400 -66 E HG2 2.200 -66 E C 174.810 -66 E CA 54.250 -66 E CB 31.850 -66 E CG 36.050 -66 E N 126.130 -67 L H 8.700 -67 L HA 4.200 -67 L HB2 1.600 -67 L HB3 1.400 -67 L HD1 0.400 -67 L HD2 0.300 -67 L C 174.910 -67 L CA 54.650 -67 L CB 42.950 -67 L CG 29.250 -67 L CD1 24.450 -67 L CD2 24.450 -67 L N 123.830 -68 Q H 6.200 -68 Q HA 3.600 -68 Q HB2 2.500 -68 Q HB3 2.100 -68 Q HG2 2.400 -68 Q HG3 2.400 -68 Q C 177.610 -68 Q CA 59.050 -68 Q CB 27.550 -68 Q CG 17.850 -68 Q N 119.730 -69 D H 7.700 -69 D HA 4.000 -69 D HB2 2.400 -69 D HB3 2.100 -69 D C 178.010 -69 D CA 58.650 -69 D CB 41.750 -69 D N 121.030 -70 D H 7.600 -70 D HA 4.400 -70 D HB2 3.200 -70 D HB3 2.400 -70 D C 175.910 -70 D CA 56.550 -70 D CB 41.550 -70 D N 113.130 -71 F H 8.000 -71 F HA 3.900 -71 F HB2 3.400 -71 F HB3 3.000 -71 F C 176.410 -71 F CA 58.650 -71 F CB 43.650 -71 F N 120.130 -72 I H 7.200 -72 I HA 3.700 -72 I HB 2.000 -72 I HG12 1.700 -72 I HG2 1.000 -72 I C 173.710 -72 I CA 68.250 -72 I CB 36.450 -73 P HA 4.400 -73 P HB2 2.300 -73 P HB3 1.800 -73 P HG2 2.100 -73 P HG3 1.900 -73 P HD2 3.600 -73 P HD3 3.600 -73 P C 179.310 -73 P CA 65.750 -73 P CB 30.750 -73 P CG 28.450 -73 P CD 49.550 -74 L H 6.900 -74 L HA 3.800 -74 L HB2 1.200 -74 L HB3 1.100 -74 L HD1 0.500 -74 L HD2 0.300 -74 L C 177.610 -74 L CA 57.450 -74 L CB 40.450 -74 L CG 26.150 -74 L CD2 23.150 -74 L N 118.330 -75 F H 8.300 -75 F HA 3.900 -75 F HB2 3.500 -75 F HB3 3.000 -75 F C 179.210 -75 F CA 62.050 -75 F CB 40.150 -75 F N 118.830 -76 D H 9.000 -76 D HA 4.300 -76 D HB2 2.700 -76 D HB3 2.700 -76 D C 176.710 -76 D CA 56.950 -76 D CB 40.450 -76 D N 120.330 -77 S H 7.400 -77 S HA 4.900 -77 S HB2 4.000 -77 S HB3 3.500 -77 S C 175.810 -77 S CA 57.250 -77 S CB 63.650 -77 S N 113.130 -78 L H 7.100 -78 L HA 3.900 -78 L HB2 1.700 -78 L HB3 1.200 -78 L HD1 0.900 -78 L HD2 0.900 -78 L C 177.610 -78 L CA 57.450 -78 L CB 42.750 -78 L N 122.730 -79 E H 10.300 -79 E HA 4.000 -79 E HB2 2.100 -79 E HB3 2.100 -79 E HG2 2.400 -79 E HG3 2.300 -79 E C 176.910 -79 E CA 59.750 -79 E CB 29.150 -79 E CG 36.850 -79 E N 120.630 -80 E H 8.100 -80 E HA 4.500 -80 E HB2 2.200 -80 E HB3 1.900 -80 E C 178.210 -80 E CA 56.250 -80 E CB 30.250 -80 E CG 36.050 -80 E N 117.130 -81 T H 7.300 -81 T HA 4.300 -81 T HB 2.500 -81 T HG1 4.500 -81 T HG2 1.000 -81 T C 175.010 -81 T CA 63.650 -81 T CG2 22.650 -81 T N 109.230 -82 G H 8.100 -82 G HA2 4.300 -82 G HA3 3.900 -82 G C 175.410 -82 G CA 46.350 -82 G N 108.630 -83 A H 8.400 -83 A HA 4.000 -83 A HB 2.100 -83 A C 177.010 -83 A CA 53.950 -83 A CB 18.950 -83 A N 122.230 -84 Q H 8.100 -84 Q HA 3.700 -84 Q HB2 2.200 -84 Q HB3 2.100 -84 Q HG2 2.500 -84 Q HG3 2.400 -84 Q C 177.710 -84 Q CA 58.850 -84 Q CG 33.750 -84 Q N 117.230 -85 G H 8.500 -85 G HA2 4.200 -85 G HA3 3.800 -85 G C 172.710 -85 G CA 45.750 -85 G N 114.730 -86 R H 8.100 -86 R HA 4.400 -86 R HB2 1.900 -86 R HB3 1.800 -86 R HG3 1.500 -86 R HD2 3.600 -86 R HD3 3.200 -86 R C 175.010 -86 R CA 53.550 -86 R CB 30.750 -86 R CG 25.950 -86 R CD 41.650 -86 R N 122.930 -87 K H 8.600 -87 K HA 5.000 -87 K HB2 2.400 -87 K HB3 1.500 -87 K HG2 1.700 -87 K HG3 1.500 -87 K HD2 1.700 -87 K HD3 1.700 -87 K HE2 3.100 -87 K HE3 3.100 -87 K C 175.510 -87 K CA 56.750 -87 K CB 31.850 -87 K CG 25.950 -87 K CD 29.450 -87 K CE 42.650 -87 K N 126.330 -88 V H 8.800 -88 V HA 6.000 -88 V HB 1.800 -88 V HG1 0.800 -88 V HG2 0.800 -88 V C 174.610 -88 V CA 57.950 -88 V CB 36.750 -88 V CG1 21.650 -88 V CG2 21.650 -88 V N 119.930 -89 A H 8.600 -89 A HA 5.000 -89 A HB 1.600 -89 A C 176.110 -89 A CA 52.150 -89 A CB 23.150 -89 A N 121.330 -90 C H 10.100 -90 C HA 6.000 -90 C HB2 2.900 -90 C HB3 2.900 -90 C HG 1.500 -90 C C 172.010 -90 C CA 57.450 -90 C CB 32.550 -90 C N 118.330 -91 F H 8.900 -91 F HA 5.500 -91 F HB2 2.400 -91 F HB3 2.300 -91 F C 173.510 -91 F CA 54.450 -91 F N 114.630 -92 G H 8.400 -92 G HA2 3.900 -92 G HA3 3.600 -92 G C 170.010 -92 G CA 46.650 -92 G N 102.930 -93 C H 5.700 -93 C HA 5.100 -93 C HB2 3.800 -93 C HB3 2.600 -93 C HG 1.400 -93 C C 174.510 -93 C CA 58.350 -93 C N 114.930 -94 G H 8.700 -94 G HA2 5.100 -94 G HA3 4.600 -94 G C 174.310 -94 G CA 46.350 -94 G N 113.530 -95 D H 11.000 -95 D HA 5.500 -95 D HB2 3.200 -95 D HB3 2.800 -95 D C 175.810 -95 D CA 53.950 -95 D CB 43.450 -95 D N 127.630 -96 S H 8.900 -96 S HA 3.700 -96 S C 175.110 -96 S CA 60.250 -96 S CB 61.550 -96 S N 122.230 -97 S H 9.300 -97 S HA 4.200 -97 S HB2 3.700 -97 S HB3 3.700 -97 S C 174.810 -97 S CA 60.450 -97 S CB 63.250 -97 S N 119.530 -98 Y H 8.000 -98 Y HA 4.200 -98 Y HB2 3.300 -98 Y HB3 2.900 -98 Y C 175.110 -98 Y CA 59.050 -98 Y CB 37.850 -98 Y N 123.830 -99 E H 8.500 -99 E HA 3.800 -99 E HB3 1.600 -99 E HG2 1.900 -99 E HG3 1.800 -99 E C 175.110 -99 E CA 59.250 -99 E CB 30.050 -99 E CG 35.350 -99 E N 121.230 -100 Y H 9.200 -100 Y HA 4.700 -100 Y HB2 3.100 -100 Y HB3 2.700 -100 Y C 177.210 -100 Y CA 55.850 -100 Y CB 36.250 -100 Y N 119.430 -101 F H 7.700 -101 F HA 5.300 -101 F HB2 3.200 -101 F HB3 2.800 -101 F C 177.110 -101 F CA 56.050 -101 F CB 38.550 -101 F N 126.230 -102 C H 11.600 -102 C HA 3.600 -102 C HB2 2.500 -102 C HB3 1.600 -102 C HG 0.500 -102 C C 175.910 -102 C CA 62.250 -102 C N 128.530 -103 G H 7.700 -103 G HA2 3.900 -103 G HA3 3.400 -103 G C 174.210 -103 G CA 47.550 -103 G N 104.130 -104 A H 9.100 -104 A HA 3.600 -104 A HB 1.000 -104 A C 179.010 -104 A CA 55.350 -104 A CB 20.650 -104 A N 122.130 -105 V H 7.200 -105 V HA 3.200 -105 V HB 1.900 -105 V HG1 0.600 -105 V HG2 0.600 -105 V C 177.310 -105 V CA 66.650 -105 V CB 31.150 -105 V CG1 21.150 -105 V CG2 21.150 -105 V N 115.030 -106 D H 6.800 -106 D HA 4.200 -106 D HB2 2.900 -106 D HB3 2.700 -106 D C 178.510 -106 D CA 57.450 -106 D CB 40.150 -106 D N 117.130 -107 A H 8.100 -107 A HA 4.200 -107 A HB 1.300 -107 A C 182.310 -107 A CA 54.950 -107 A CB 18.050 -107 A N 121.330 -108 I H 8.500 -108 I HA 3.800 -108 I HB 1.800 -108 I HG12 2.000 -108 I HG13 0.900 -108 I HG2 1.100 -108 I HD1 0.300 -108 I C 177.410 -108 I CA 66.550 -108 I CB 38.650 -108 I CG1 30.450 -108 I CG2 20.050 -108 I CD1 14.750 -108 I N 120.130 -109 E H 8.600 -109 E HA 3.800 -109 E HB2 2.300 -109 E HB3 1.900 -109 E HG2 2.800 -109 E HG3 2.200 -109 E C 178.610 -109 E CA 61.350 -109 E CB 30.450 -109 E CG 39.150 -109 E N 119.230 -110 E H 8.100 -110 E HA 4.000 -110 E HB3 2.100 -110 E HG2 2.300 -110 E HG3 2.300 -110 E C 178.410 -110 E CA 59.550 -110 E CB 29.550 -110 E CG 35.850 -110 E N 117.130 -111 K H 7.700 -111 K HA 4.100 -111 K HB2 1.900 -111 K HB3 1.800 -111 K HG2 1.400 -111 K HG3 1.100 -111 K HD2 0.900 -111 K HD3 0.900 -111 K HE2 2.700 -111 K HE3 2.500 -111 K C 178.710 -111 K CA 60.450 -111 K CB 32.350 -111 K CG 26.450 -111 K CD 29.450 -111 K CE 42.450 -111 K N 119.430 -112 L H 8.600 -112 L HA 3.800 -112 L HB2 2.100 -112 L HB3 1.200 -112 L HG 1.900 -112 L HD1 0.800 -112 L HD2 0.800 -112 L C 179.210 -112 L CA 58.150 -112 L CB 41.550 -112 L CG 27.750 -112 L CD1 26.650 -112 L CD2 22.650 -112 L N 117.430 -113 K H 8.500 -113 K HA 4.100 -113 K HB2 2.000 -113 K HB3 2.000 -113 K HG2 1.700 -113 K HG3 1.500 -113 K HD2 1.700 -113 K HD3 1.700 -113 K HE2 3.000 -113 K HE3 3.000 -113 K C 181.110 -113 K CA 60.250 -113 K CB 32.150 -113 K CG 25.650 -113 K CD 29.450 -113 K CE 42.150 -113 K N 119.930 -114 N H 8.000 -114 N HA 4.600 -114 N HB2 3.100 -114 N HB3 2.900 -114 N C 176.810 -114 N CA 55.850 -114 N CB 38.350 -114 N N 120.030 -115 L H 7.800 -115 L HA 4.400 -115 L HB2 1.800 -115 L HB3 1.700 -115 L HG 2.000 -115 L HD1 0.900 -115 L HD2 0.600 -115 L C 176.710 -115 L CA 54.950 -115 L CG 26.450 -115 L CD1 23.150 -115 L CD2 23.150 -115 L N 118.830 -116 G H 7.800 -116 G HA2 4.300 -116 G HA3 3.900 -116 G C 176.710 -116 G CA 45.950 -116 G N 104.830 -117 A H 8.100 -117 A HA 4.800 -117 A HB 1.300 -117 A C 175.410 -117 A CA 52.650 -117 A CB 20.850 -117 A N 125.930 -118 E H 8.800 -118 E HA 4.500 -118 E HB2 1.700 -118 E HB3 1.700 -118 E HG2 2.100 -118 E HG3 2.000 -118 E C 174.210 -118 E CA 54.650 -118 E CB 30.250 -118 E CG 35.550 -118 E N 122.430 -119 I H 8.400 -119 I HA 4.700 -119 I HB 2.000 -119 I HG12 1.400 -119 I HG13 1.200 -119 I HG2 1.000 -119 I HD1 0.900 -119 I C 179.310 -119 I CA 59.950 -119 I CB 35.850 -119 I CG1 27.950 -119 I CG2 17.250 -119 I CD1 12.250 -119 I N 126.730 -120 V H 8.900 -120 V HA 4.100 -120 V HB 2.100 -120 V HG1 1.000 -120 V HG2 0.800 -120 V C 175.310 -120 V CA 63.650 -120 V CB 32.350 -120 V CG1 22.650 -120 V CG2 19.350 -120 V N 123.830 -121 Q H 7.200 -121 Q HA 4.500 -121 Q HB2 1.700 -121 Q HB3 1.700 -121 Q HG2 2.300 -121 Q HG3 1.800 -121 Q C 173.010 -121 Q CA 54.250 -121 Q CB 32.550 -121 Q CG 31.250 -121 Q N 116.430 -122 D H 8.600 -122 D HA 4.500 -122 D HB2 2.800 -122 D HB3 2.700 -122 D C 177.110 -122 D CA 55.850 -122 D N 123.230 -123 G H 8.900 -123 G HA2 4.800 -123 G HA3 3.400 -123 G C 173.610 -123 G CA 47.050 -123 G N 112.530 -124 L H 7.800 -124 L HA 4.000 -124 L HB2 0.500 -124 L HB3 5.600 -124 L HG 1.000 -124 L HD1 0.300 -124 L HD2 0.600 -124 L C 174.010 -124 L CA 54.250 -124 L CB 39.450 -124 L CG 26.950 -124 L CD1 21.650 -124 L N 127.430 -125 R H 8.300 -125 R HA 4.600 -125 R HB2 1.600 -125 R HG2 1.400 -125 R HG3 0.900 -125 R HD2 3.100 -125 R HD3 2.700 -125 R C 174.810 -125 R CA 54.650 -125 R CB 31.150 -125 R CG 28.450 -125 R CD 43.150 -125 R N 128.330 -126 I H 8.200 -126 I HA 4.200 -126 I HB 2.200 -126 I HG12 1.300 -126 I HG13 1.100 -126 I HG2 0.700 -126 I HD1 0.700 -126 I C 173.510 -126 I CA 59.550 -126 I CB 38.550 -126 I CG1 26.950 -126 I CG2 17.050 -126 I CD1 12.950 -126 I N 125.330 -127 D H 8.800 -127 D HA 5.100 -127 D HB2 2.900 -127 D HB3 2.600 -127 D C 176.610 -127 D CA 51.950 -127 D N 127.530 -128 G H 8.200 -128 G HA2 4.100 -128 G HA3 3.900 -128 G C 174.610 -128 G CA 45.250 -128 G N 113.730 -129 D H 8.500 -129 D HA 4.700 -129 D HB2 2.800 -129 D HB3 2.700 -129 D C 177.010 -129 D CA 51.950 -129 D CB 41.750 -130 P HA 4.200 -130 P HB2 2.200 -130 P HB3 2.100 -130 P HG3 1.800 -130 P HD3 3.800 -130 P C 177.610 -130 P CA 64.350 -130 P CB 32.350 -130 P CG 27.150 -130 P CD 50.250 -131 R H 8.100 -131 R HA 3.900 -131 R HB2 1.700 -131 R HB3 1.500 -131 R HG2 0.800 -131 R HG3 0.700 -131 R HD2 3.000 -131 R HD3 2.900 -131 R C 179.310 -131 R CA 58.650 -131 R CB 28.250 -131 R CG 27.450 -131 R CD 42.650 -131 R N 119.330 -132 A H 7.200 -132 A HA 4.400 -132 A HB 1.500 -132 A C 176.810 -132 A CA 52.650 -132 A CB 18.550 -132 A N 120.330 -133 A H 7.500 -133 A HA 4.900 -133 A HB 1.500 -133 A C 177.410 -133 A CA 50.550 -133 A CB 19.650 -133 A N 122.730 -134 R H 7.200 -134 R HA 3.900 -134 R HB2 2.100 -134 R HB3 1.800 -134 R HG2 1.700 -134 R HD2 3.200 -134 R HD3 3.200 -134 R C 177.710 -134 R CA 61.150 -134 R CB 30.250 -134 R CG 27.950 -134 R CD 43.150 -134 R N 121.130 -135 D H 8.800 -135 D HA 4.400 -135 D HB2 2.700 -135 D HB3 2.700 -135 D C 179.310 -135 D CA 57.650 -135 D CB 39.750 -135 D N 116.130 -136 D H 7.700 -136 D HA 4.500 -136 D HB2 3.000 -136 D HB3 2.600 -136 D C 178.910 -136 D CA 56.950 -136 D CB 39.950 -136 D N 121.330 -137 I H 7.900 -137 I HA 3.600 -137 I HB 2.000 -137 I HG12 2.000 -137 I HG13 2.000 -137 I HG2 0.700 -137 I HD1 1.000 -137 I C 177.310 -137 I CA 65.550 -137 I CB 38.750 -137 I CG1 27.750 -137 I CG2 19.050 -137 I CD1 14.750 -137 I N 121.530 -138 V H 8.400 -138 V HA 3.300 -138 V HB 2.000 -138 V HG1 0.900 -138 V HG2 0.700 -138 V C 178.110 -138 V CA 67.150 -138 V CG1 22.350 -138 V CG2 21.150 -138 V N 118.530 -139 G H 8.100 -139 G HA2 3.900 -139 G HA3 3.800 -139 G C 175.710 -139 G CA 47.350 -139 G N 105.630 -140 W H 8.000 -140 W HA 4.300 -140 W HB2 3.400 -140 W HB3 3.400 -140 W C 178.010 -140 W CA 62.050 -140 W CB 29.550 -140 W N 123.730 -141 A H 8.500 -141 A HA 3.600 -141 A HB 1.400 -141 A C 178.810 -141 A CA 54.950 -141 A CB 18.050 -141 A N 120.130 -142 H H 8.100 -142 H HA 4.100 -142 H HB2 3.200 -142 H HB3 3.200 -142 H C 178.210 -142 H CA 59.250 -142 H CB 30.050 -142 H N 116.730 -143 D H 8.000 -143 D HA 4.400 -143 D HB2 2.700 -143 D HB3 2.600 -143 D C 179.210 -143 D CA 57.250 -143 D CB 39.450 -143 D N 123.230 -144 V H 8.100 -144 V HA 3.200 -144 V HB 1.300 -144 V HG1 -0.300 -144 V HG2 0.400 -144 V C 176.910 -144 V CA 65.950 -144 V CB 30.950 -144 V CG1 21.650 -144 V CG2 21.150 -144 V N 121.030 -145 R H 7.500 -145 R HA 3.900 -145 R HB2 1.800 -145 R HB3 1.600 -145 R HD2 3.100 -145 R HD3 2.700 -145 R C 178.210 -145 R CA 58.150 -145 R CG 26.650 -145 R CD 43.950 -145 R N 116.030 -146 G H 7.600 -146 G HA2 4.200 -146 G HA3 3.800 -146 G C 173.910 -146 G CA 45.450 -146 G N 105.830 -147 A H 7.600 -147 A HA 4.400 -147 A HB 1.400 -147 A C 176.610 -147 A CA 52.350 -147 A CB 19.650 -147 A N 122.630 -148 I H 7.000 -148 I HA 4.100 -148 I HB 2.000 -148 I HG12 1.400 -148 I HG13 0.900 -148 I HG2 1.400 - -S2 -11 0.928670917606 T -38 0.886171264261 A -44 0.882832590579 G -54 0.954259218767 L -62 0.828531603796 D -69 0.946673009095 D -79 0.890561840565 E -96 0.879500202183 S -109 0.927635005096 E -132 0.782207966404 A -135 0.916147471664 D - -pH -8.50 diff --git a/train_model/shifts/R157_bmr5571.tab b/train_model/shifts/R157_bmr5571.tab deleted file mode 100644 index 9b3a97d..0000000 --- a/train_model/shifts/R157_bmr5571.tab +++ /dev/null @@ -1,1626 +0,0 @@ -DATA SEQUENCE PKALIVYGSTTGNTEYTAETIARELADAGYEVDSRDAASVEAGGLFEGFDLVLLGCSTWGDDSIELQDDFIPLFDSLEETGAQGRKVACFGCGDSSYEYFCGAVDAIEEKLKNLGAEIVQDGLRIDGDPRAARDDIVGWAHDVRGAI - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -2 P HA 4.340 -2 P HB2 2.130 -2 P HB3 1.230 -2 P HG2 1.590 -2 P HG3 1.110 -2 P HD2 3.170 -2 P HD3 2.550 -2 P C 171.950 -2 P CA 61.470 -2 P CB 32.670 -2 P CG 26.370 -2 P CD 49.370 -3 K H 10.190 -3 K HA 5.500 -3 K HB2 2.050 -3 K HB3 1.810 -3 K HG2 1.550 -3 K HG3 1.500 -3 K HD2 1.570 -3 K HD3 1.520 -3 K HE2 2.690 -3 K HE3 2.690 -3 K C 175.750 -3 K CA 55.670 -3 K CB 36.070 -3 K CG 24.970 -3 K CD 29.170 -3 K CE 41.370 -3 K N 122.470 -4 A H 9.470 -4 A HA 6.040 -4 A HB 1.210 -4 A C 173.750 -4 A CA 49.670 -4 A CB 22.970 -4 A N 126.870 -5 L H 8.150 -5 L HA 4.970 -5 L HB2 0.890 -5 L HB3 -0.850 -5 L HG 1.040 -5 L HD1 0.590 -5 L HD2 0.500 -5 L C 174.550 -5 L CA 52.670 -5 L CB 42.670 -5 L CG 27.170 -5 L CD1 27.070 -5 L CD2 21.170 -5 L N 124.970 -6 I H 9.150 -6 I HA 5.390 -6 I HB 1.890 -6 I HG12 1.520 -6 I HG13 1.040 -6 I HG2 1.100 -6 I HD1 0.740 -6 I C 174.750 -6 I CA 59.670 -6 I CB 40.470 -6 I CG1 27.670 -6 I CG2 17.970 -6 I CD1 14.770 -6 I N 125.970 -7 V H 8.780 -7 V HA 5.570 -7 V HB 1.930 -7 V HG1 0.720 -7 V HG2 0.840 -7 V C 174.850 -7 V CA 59.970 -7 V CB 34.170 -7 V CG1 21.570 -7 V CG2 21.170 -7 V N 125.570 -8 Y H 7.820 -8 Y HA 6.310 -8 Y HB2 2.550 -8 Y HB3 2.550 -8 Y HD1 6.570 -8 Y HE1 6.720 -8 Y C 172.750 -8 Y CA 53.870 -8 Y CG 127.470 -8 Y CD1 133.470 -8 Y CE1 118.070 -8 Y CZ 160.670 -8 Y N 120.770 -9 G H 8.400 -9 G HA2 5.060 -9 G HA3 3.560 -9 G C 172.550 -9 G CA 44.970 -9 G N 110.170 -10 S H 9.250 -10 S HA 5.280 -10 S HB2 3.990 -10 S HB3 3.510 -10 S HG 7.750 -10 S C 174.050 -10 S CA 56.970 -10 S CB 67.170 -10 S N 118.170 -11 T H 11.630 -11 T HA 4.410 -11 T HB 4.340 -11 T HG2 0.930 -11 T C 175.450 -11 T CA 65.470 -11 T CB 69.670 -11 T CG2 22.470 -11 T N 131.570 -12 T H 9.620 -12 T HA 4.890 -12 T HB 4.660 -12 T HG1 8.380 -12 T HG2 1.460 -12 T C 174.850 -12 T CA 60.470 -12 T CG2 23.070 -12 T N 114.370 -13 G H 7.580 -13 G HA2 4.540 -13 G HA3 3.920 -13 G C 177.050 -13 G CA 45.870 -13 G N 110.170 -14 N H 9.810 -14 N HA 4.790 -14 N HB2 3.510 -14 N HB3 3.000 -14 N HD21 8.850 -14 N HD22 6.850 -14 N C 178.950 -14 N CA 57.170 -14 N CB 35.870 -14 N CG 175.270 -14 N N 127.970 -14 N ND2 114.700 -15 T H 11.990 -15 T HA 3.820 -15 T HB 4.260 -15 T HG1 6.340 -15 T HG2 1.120 -15 T C 176.350 -15 T CA 68.070 -15 T CB 66.970 -15 T CG2 22.770 -15 T N 127.870 -16 E H 7.260 -16 E HA 2.940 -16 E HB2 1.990 -16 E HB3 1.880 -16 E HG2 1.950 -16 E HG3 1.910 -16 E C 176.250 -16 E CA 59.870 -16 E CB 29.270 -16 E CG 35.470 -16 E N 121.770 -17 Y H 8.190 -17 Y HA 4.100 -17 Y HB2 3.280 -17 Y HB3 3.170 -17 Y HD1 6.870 -17 Y HE1 6.520 -17 Y C 179.150 -17 Y CA 61.370 -17 Y CB 37.570 -17 Y CG 129.370 -17 Y CD1 132.770 -17 Y CE1 118.470 -17 Y CZ 160.370 -17 Y N 121.170 -18 T H 8.040 -18 T HA 3.300 -18 T HB 4.350 -18 T HG1 0.870 -18 T HG2 0.840 -18 T C 174.550 -18 T CA 68.170 -18 T CB 67.670 -18 T CG2 21.970 -18 T N 120.170 -19 A H 8.290 -19 A HA 3.440 -19 A HB 1.240 -19 A C 178.350 -19 A CA 55.470 -19 A CB 19.070 -19 A N 123.870 -20 E H 8.100 -20 E HA 3.860 -20 E HB2 1.960 -20 E HB3 1.830 -20 E HG2 2.240 -20 E HG3 2.080 -20 E C 179.050 -20 E CA 59.070 -20 E CB 29.470 -20 E CG 35.970 -20 E CD 182.770 -20 E N 118.270 -21 T H 7.690 -21 T HA 3.610 -21 T HB 4.060 -21 T HG1 0.340 -21 T HG2 0.990 -21 T C 176.550 -21 T CA 66.770 -21 T CB 67.970 -21 T CG2 21.170 -21 T N 118.070 -22 I H 7.850 -22 I HA 3.100 -22 I HB 1.410 -22 I HG12 1.470 -22 I HG13 0.470 -22 I HG2 0.620 -22 I HD1 -0.270 -22 I C 177.050 -22 I CA 66.170 -22 I CB 38.170 -22 I CG1 29.870 -22 I CG2 17.670 -22 I CD1 13.370 -22 I N 122.570 -23 A H 8.680 -23 A HA 3.610 -23 A HB 1.420 -23 A C 179.350 -23 A CA 55.770 -23 A CB 18.270 -23 A N 120.970 -24 R H 7.630 -24 R HA 3.990 -24 R HB2 1.990 -24 R HB3 1.910 -24 R HG2 1.700 -24 R HG3 1.700 -24 R HD2 3.220 -24 R HD3 3.220 -24 R HE 7.430 -24 R HH11 6.910 -24 R HH12 6.470 -24 R C 178.250 -24 R CA 58.870 -24 R CB 29.770 -24 R CG 26.970 -24 R CD 42.970 -24 R N 116.970 -24 R NE 85.900 -24 R NH1 72.000 -24 R NH2 70.000 -25 E H 7.310 -25 E HA 3.950 -25 E HB2 2.080 -25 E HB3 1.930 -25 E HG2 2.500 -25 E HG3 2.190 -25 E C 179.950 -25 E CA 58.570 -25 E CB 29.470 -25 E CG 37.170 -25 E CD 181.070 -25 E N 117.970 -26 L H 8.130 -26 L HA 3.690 -26 L HB2 1.620 -26 L HB3 0.790 -26 L HG 1.420 -26 L HD1 0.380 -26 L HD2 0.090 -26 L C 179.450 -26 L CA 57.970 -26 L CB 40.570 -26 L CG 27.170 -26 L CD1 25.470 -26 L CD2 22.670 -26 L N 118.470 -27 A H 8.630 -27 A HA 4.710 -27 A HB 1.540 -27 A C 182.450 -27 A CA 54.670 -27 A CB 17.870 -27 A N 124.670 -28 D H 8.300 -28 D HA 4.500 -28 D HB2 2.830 -28 D HB3 2.680 -28 D C 177.150 -28 D CA 56.770 -28 D CB 40.570 -28 D CG 181.070 -28 D N 120.670 -29 A H 7.350 -29 A HA 4.550 -29 A HB 1.520 -29 A C 177.350 -29 A CA 51.570 -29 A N 119.970 -30 G H 7.960 -30 G HA2 4.370 -30 G HA3 3.800 -30 G C 175.350 -30 G CA 45.270 -30 G N 105.870 -31 Y H 8.170 -31 Y HA 4.430 -31 Y HB2 2.620 -31 Y HB3 2.430 -31 Y HD1 6.890 -31 Y HE1 6.600 -31 Y C 176.450 -31 Y CA 58.570 -31 Y CB 38.270 -31 Y CG 131.570 -31 Y CD1 132.370 -31 Y CE1 117.770 -31 Y N 120.670 -32 E H 8.450 -32 E HA 4.580 -32 E HB2 2.150 -32 E HB3 2.080 -32 E HG2 2.370 -32 E HG3 2.270 -32 E C 175.750 -32 E CA 56.270 -32 E CB 30.270 -32 E CG 36.270 -32 E CD 183.470 -32 E N 122.170 -33 V H 8.800 -33 V HA 4.960 -33 V HB 1.990 -33 V HG1 0.910 -33 V HG2 0.850 -33 V C 174.250 -33 V CA 61.570 -33 V CB 34.170 -33 V CG1 22.270 -33 V CG2 21.870 -33 V N 126.670 -34 D H 8.900 -34 D HA 4.930 -34 D HB2 3.000 -34 D HB3 2.710 -34 D C 174.050 -34 D CA 52.670 -34 D CB 43.070 -34 D CG 180.070 -34 D N 130.870 -35 S H 8.330 -35 S HA 5.640 -35 S HB2 3.800 -35 S HB3 3.530 -35 S C 175.050 -35 S CA 56.370 -35 S CB 64.270 -35 S N 119.370 -36 R H 9.540 -36 R HA 4.720 -36 R HB2 1.510 -36 R HB3 1.350 -36 R HG2 1.590 -36 R HG3 1.420 -36 R HD2 3.240 -36 R HD3 2.700 -36 R HE 7.810 -36 R C 173.050 -36 R CA 54.170 -36 R CB 34.570 -36 R CG 26.470 -36 R CD 44.170 -36 R CZ 159.970 -36 R N 125.070 -36 R NE 85.700 -36 R NH1 72.500 -37 D H 8.200 -37 D HA 3.450 -37 D HB2 2.550 -37 D HB3 2.520 -37 D C 175.750 -37 D CA 52.770 -37 D CB 41.370 -37 D CG 179.170 -37 D N 122.370 -38 A H 9.360 -38 A HA 3.620 -38 A HB 0.960 -38 A C 177.950 -38 A CA 54.470 -38 A CB 18.570 -38 A N 131.070 -39 A H 8.930 -39 A HA 4.220 -39 A HB 1.290 -39 A C 178.650 -39 A CA 54.070 -39 A CB 18.770 -39 A N 118.470 -40 S H 8.110 -40 S HA 4.610 -40 S HB2 4.040 -40 S HB3 3.930 -40 S C 174.750 -40 S CA 58.070 -40 S CB 65.070 -40 S N 110.770 -41 V H 6.970 -41 V HA 4.620 -41 V HB 2.130 -41 V HG1 0.780 -41 V HG2 0.740 -41 V C 174.950 -41 V CA 59.770 -41 V CB 33.770 -41 V CG1 22.370 -41 V CG2 19.170 -41 V N 114.170 -42 E H 8.220 -42 E HA 4.460 -42 E HB2 2.000 -42 E HB3 1.850 -42 E HG2 2.220 -42 E HG3 2.220 -42 E C 176.450 -42 E CA 54.370 -42 E CB 31.270 -42 E CG 36.370 -42 E N 121.970 -43 A H 8.600 -43 A HA 3.540 -43 A HB 1.200 -43 A C 179.150 -43 A CA 55.370 -43 A N 124.570 -44 G H 8.290 -44 G HA2 3.670 -44 G HA3 3.530 -44 G C 176.450 -44 G CA 47.870 -44 G N 102.970 -45 G H 8.960 -45 G HA2 3.980 -45 G HA3 3.820 -45 G C 176.450 -45 G CA 46.470 -45 G N 116.870 -46 L H 7.550 -46 L HA 4.070 -46 L HB2 1.930 -46 L HB3 1.100 -46 L HG 1.630 -46 L HD1 0.770 -46 L HD2 1.030 -46 L C 176.750 -46 L CA 58.170 -46 L CB 42.170 -46 L CG 27.070 -46 L CD1 27.370 -46 L CD2 22.070 -46 L N 120.970 -47 F H 8.530 -47 F HA 4.880 -47 F HB2 3.330 -47 F HB3 3.140 -47 F HD1 6.730 -47 F HE1 6.990 -47 F HZ 6.950 -47 F C 176.350 -47 F CA 54.170 -47 F CB 36.670 -47 F CG 140.870 -47 F CD1 130.070 -47 F CE1 131.170 -47 F CZ 127.970 -47 F N 110.370 -48 E H 7.580 -48 E HA 4.070 -48 E HB2 2.080 -48 E HB3 2.040 -48 E HG2 2.350 -48 E HG3 2.280 -48 E C 177.750 -48 E CA 58.170 -48 E CG 35.970 -48 E CD 183.170 -48 E N 118.270 -49 G H 8.470 -49 G HA2 3.930 -49 G HA3 3.600 -49 G C 174.150 -49 G CA 45.070 -49 G N 109.570 -50 F H 7.590 -50 F HA 4.460 -50 F HB2 2.980 -50 F HB3 2.800 -50 F HD1 7.010 -50 F HE1 7.540 -50 F HZ 7.440 -50 F C 175.150 -50 F CA 59.670 -50 F CB 40.370 -50 F CG 140.270 -50 F CD1 132.870 -50 F CE1 132.070 -50 F CZ 130.770 -50 F N 116.970 -51 D H 8.690 -51 D HA 4.640 -51 D HB2 2.890 -51 D HB3 2.680 -51 D C 175.150 -51 D CA 56.670 -51 D CB 42.970 -51 D CG 179.770 -51 D N 121.270 -52 L H 7.770 -52 L HA 4.910 -52 L HB2 1.500 -52 L HB3 1.480 -52 L HG 1.260 -52 L HD1 0.570 -52 L HD2 0.680 -52 L C 173.750 -52 L CA 53.870 -52 L CB 46.170 -52 L CG 27.670 -52 L CD1 25.770 -52 L CD2 21.670 -52 L N 119.070 -53 V H 8.580 -53 V HA 4.820 -53 V HB 1.490 -53 V HG1 0.460 -53 V HG2 -0.070 -53 V C 173.450 -53 V CA 60.670 -53 V CB 34.470 -53 V CG1 20.670 -53 V CG2 19.970 -53 V N 126.870 -54 L H 9.470 -54 L HA 5.970 -54 L HB2 2.140 -54 L HB3 1.520 -54 L HG 1.550 -54 L HD1 0.790 -54 L HD2 0.990 -54 L C 175.350 -54 L CA 52.470 -54 L CB 44.570 -54 L CG 27.670 -54 L CD1 27.370 -54 L CD2 24.270 -54 L N 125.670 -55 L H 8.310 -55 L HA 5.500 -55 L HB2 2.060 -55 L HB3 1.500 -55 L HG 1.660 -55 L HD1 1.060 -55 L HD2 1.020 -55 L C 174.450 -55 L CA 52.770 -55 L CG 27.270 -55 L CD1 26.870 -55 L CD2 24.270 -55 L N 121.170 -56 G H 8.920 -56 G HA2 4.330 -56 G HA3 1.550 -56 G C 172.850 -56 G CA 42.670 -56 G N 110.070 -57 C H 7.940 -57 C HA 4.950 -57 C HB2 2.040 -57 C HB3 1.640 -57 C HG 2.770 -57 C C 172.850 -57 C CA 59.070 -57 C CB 30.370 -57 C N 119.670 -58 S H 7.490 -58 S HA 5.060 -58 S HB2 4.460 -58 S HB3 4.000 -58 S HG 8.520 -58 S C 173.950 -58 S CA 56.370 -58 S CB 63.970 -58 S N 119.470 -59 T H 6.020 -59 T HA 4.390 -59 T HB 3.250 -59 T HG1 6.160 -59 T HG2 1.300 -59 T C 170.950 -59 T CA 63.470 -59 T CB 70.470 -59 T CG2 22.770 -59 T N 111.170 -60 W H 8.600 -60 W HB2 3.220 -60 W HB3 2.030 -60 W HD1 6.280 -60 W HE1 10.630 -60 W HE3 7.040 -60 W HZ2 8.200 -60 W HZ3 7.160 -60 W HH2 7.230 -60 W C 174.450 -60 W CA 56.370 -60 W CG 112.070 -60 W CD1 125.270 -60 W CD2 128.470 -60 W CE2 138.570 -60 W CE3 119.370 -60 W CZ2 114.970 -60 W CZ3 122.170 -60 W CH2 123.970 -60 W N 129.970 -60 W NE1 128.400 -61 G H 8.510 -61 G HA2 5.010 -61 G HA3 3.740 -61 G C 174.550 -61 G CA 45.370 -61 G N 111.270 -62 D H 8.830 -62 D HA 4.960 -62 D HB2 2.980 -62 D HB3 2.790 -62 D C 175.950 -62 D CA 55.870 -62 D CB 40.770 -62 D CG 179.870 -62 D N 123.670 -63 D H 9.220 -63 D HA 4.760 -63 D HB2 2.870 -63 D HB3 2.790 -63 D C 175.050 -63 D CA 54.970 -63 D CB 40.870 -63 D N 122.870 -64 S H 7.800 -64 S HA 4.560 -64 S HB2 3.930 -64 S HB3 3.830 -64 S C 172.850 -64 S CA 57.270 -64 S CB 64.270 -64 S N 111.170 -65 I H 8.210 -65 I HA 4.140 -65 I HB 1.590 -65 I HG12 1.280 -65 I HG13 0.840 -65 I HG2 0.610 -65 I HD1 0.550 -65 I C 175.350 -65 I CA 61.870 -65 I CB 38.270 -65 I CG1 28.470 -65 I CG2 16.670 -65 I CD1 13.070 -65 I N 118.870 -66 E H 7.610 -66 E HA 4.570 -66 E HB2 1.910 -66 E HB3 1.330 -66 E HG2 2.350 -66 E HG3 2.230 -66 E C 175.150 -66 E CA 53.670 -66 E CB 32.370 -66 E CG 36.170 -66 E CD 183.070 -66 E N 125.170 -67 L H 8.760 -67 L HA 3.970 -67 L HB2 1.540 -67 L HB3 1.440 -67 L HG 1.430 -67 L HD1 0.380 -67 L HD2 0.270 -67 L C 174.750 -67 L CA 55.170 -67 L CB 41.970 -67 L CG 29.270 -67 L CD1 24.470 -67 L CD2 24.170 -67 L N 123.970 -68 Q H 6.000 -68 Q HA 3.380 -68 Q HB2 2.440 -68 Q HB3 2.000 -68 Q HG2 2.370 -68 Q HG3 2.230 -68 Q HE21 7.550 -68 Q HE22 6.770 -68 Q C 177.450 -68 Q CA 58.870 -68 Q CB 27.370 -68 Q CG 33.270 -68 Q CD 178.870 -68 Q N 119.770 -68 Q NE2 108.900 -69 D H 7.640 -69 D HA 3.940 -69 D HB2 2.410 -69 D HB3 2.230 -69 D C 177.950 -69 D CA 58.470 -69 D CB 41.470 -69 D CG 179.170 -69 D N 120.870 -70 D H 7.570 -70 D HA 4.400 -70 D HB2 3.190 -70 D HB3 2.400 -70 D C 175.850 -70 D CA 56.470 -70 D CB 41.370 -70 D CG 179.670 -70 D N 113.170 -71 F H 7.990 -71 F HA 3.880 -71 F HB2 3.320 -71 F HB3 2.900 -71 F HD1 7.060 -71 F HE1 7.110 -71 F HZ 7.110 -71 F C 176.350 -71 F CA 58.670 -71 F CB 43.570 -71 F CG 141.570 -71 F CD1 132.770 -71 F CE1 130.170 -71 F CZ 128.770 -71 F N 120.170 -72 I H 7.160 -72 I HA 3.670 -72 I HB 1.930 -72 I HG12 1.680 -72 I HG13 0.900 -72 I HG2 0.930 -72 I HD1 0.910 -72 I C 173.850 -72 I CA 68.670 -72 I CB 36.370 -72 I CG1 30.770 -72 I CG2 17.070 -72 I CD1 13.570 -72 I N 118.070 -73 P HA 4.360 -73 P HB2 2.280 -73 P HB3 1.750 -73 P HG2 2.070 -73 P HG3 1.920 -73 P HD2 3.620 -73 P HD3 3.530 -73 P C 179.350 -73 P CA 65.870 -73 P CB 30.770 -73 P CG 28.370 -73 P CD 49.470 -73 P N 133.970 -74 L H 6.850 -74 L HA 3.780 -74 L HB2 1.200 -74 L HB3 1.100 -74 L HG 1.020 -74 L HD1 0.240 -74 L HD2 0.510 -74 L C 177.650 -74 L CA 57.370 -74 L CB 40.470 -74 L CG 27.070 -74 L CD1 26.270 -74 L CD2 23.270 -74 L N 118.370 -75 F H 8.260 -75 F HA 3.930 -75 F HB2 3.430 -75 F HB3 3.010 -75 F HD1 7.250 -75 F HD2 7.310 -75 F HZ 7.360 -75 F C 179.250 -75 F CA 62.070 -75 F CB 40.170 -75 F CG 138.270 -75 F CD1 132.170 -75 F CD2 131.570 -75 F CZ 130.270 -75 F N 118.870 -76 D H 8.950 -76 D HA 4.310 -76 D HB2 2.720 -76 D HB3 2.720 -76 D C 176.750 -76 D CA 56.970 -76 D CB 40.270 -76 D CG 178.070 -76 D N 120.370 -77 S H 7.380 -77 S HA 4.860 -77 S HB2 4.000 -77 S HB3 3.530 -77 S C 175.850 -77 S CA 57.270 -77 S CB 63.670 -77 S N 113.270 -78 L H 7.090 -78 L HA 3.850 -78 L HB2 1.630 -78 L HB3 1.200 -78 L HG 2.040 -78 L HD1 0.810 -78 L HD2 0.850 -78 L C 178.750 -78 L CA 57.370 -78 L CB 42.770 -78 L CG 26.770 -78 L CD1 24.570 -78 L CD2 24.570 -78 L N 122.870 -79 E H 10.270 -79 E HA 4.010 -79 E HB2 2.090 -79 E HB3 2.020 -79 E HG2 2.430 -79 E HG3 2.320 -79 E C 177.050 -79 E CA 59.870 -79 E CB 29.170 -79 E CG 36.870 -79 E CD 183.670 -79 E N 120.670 -80 E H 8.060 -80 E HA 4.530 -80 E HB2 2.290 -80 E HB3 1.840 -80 E HG2 2.220 -80 E HG3 2.220 -80 E C 178.250 -80 E CA 56.370 -80 E CB 30.170 -80 E CG 36.070 -80 E CD 183.970 -80 E N 116.970 -81 T H 7.290 -81 T HA 4.250 -81 T HB 2.530 -81 T HG1 4.400 -81 T HG2 1.030 -81 T C 175.150 -81 T CA 63.670 -81 T CG2 22.670 -81 T N 109.370 -82 G H 8.060 -82 G HA2 4.260 -82 G HA3 3.900 -82 G C 175.550 -82 G CA 46.370 -82 G N 108.770 -83 A H 8.360 -83 A HA 4.000 -83 A HB 1.370 -83 A C 177.050 -83 A CA 54.070 -83 A CB 19.070 -83 A N 122.170 -84 Q H 8.060 -84 Q HA 3.690 -84 Q HB2 2.180 -84 Q HB3 2.060 -84 Q HG2 2.540 -84 Q HG3 2.430 -84 Q HE21 7.570 -84 Q HE22 6.920 -84 Q C 177.750 -84 Q CA 58.770 -84 Q CG 33.870 -84 Q CD 180.470 -84 Q N 117.370 -84 Q NE2 111.300 -85 G H 8.460 -85 G HA2 4.160 -85 G HA3 3.800 -85 G C 172.750 -85 G CA 45.670 -85 G N 114.770 -86 R H 8.060 -86 R HA 4.400 -86 R HB2 1.910 -86 R HB3 1.790 -86 R HG2 1.850 -86 R HG3 1.510 -86 R HD2 3.630 -86 R HD3 3.160 -86 R HE 6.780 -86 R C 175.050 -86 R CA 53.570 -86 R CB 30.870 -86 R CG 25.970 -86 R CD 41.670 -86 R CZ 160.270 -86 R N 122.970 -86 R NE 83.200 -86 R NH1 72.800 -87 K H 8.620 -87 K HA 5.000 -87 K HB2 2.390 -87 K HB3 1.530 -87 K HG2 1.730 -87 K HG3 1.450 -87 K HD2 1.750 -87 K HD3 1.730 -87 K HE2 3.130 -87 K HE3 3.130 -87 K C 175.550 -87 K CA 56.770 -87 K CB 31.870 -87 K CG 26.070 -87 K CD 29.470 -87 K CE 42.370 -87 K N 126.370 -88 V H 8.760 -88 V HA 6.050 -88 V HB 1.830 -88 V HG1 0.760 -88 V HG2 0.790 -88 V C 174.750 -88 V CA 58.170 -88 V CB 36.670 -88 V CG1 21.770 -88 V CG2 21.770 -88 V N 120.070 -89 A H 8.560 -89 A HA 4.970 -89 A HB 1.550 -89 A C 176.250 -89 A CA 52.470 -89 A CB 23.270 -89 A N 121.370 -90 C H 10.080 -90 C HA 6.050 -90 C HB2 2.910 -90 C HB3 2.870 -90 C HG 1.480 -90 C C 172.150 -90 C CA 57.570 -90 C CB 32.370 -90 C N 118.270 -91 F H 8.850 -91 F HA 5.550 -91 F HB2 2.410 -91 F HB3 2.310 -91 F HD1 6.770 -91 F HE1 7.070 -91 F HZ 6.850 -91 F C 173.850 -91 F CA 54.570 -91 F CG 139.770 -91 F CD1 132.670 -91 F CE1 130.370 -91 F CZ 128.170 -91 F N 114.570 -92 G H 8.390 -92 G HA2 3.880 -92 G HA3 3.570 -92 G C 170.150 -92 G CA 46.670 -92 G N 102.670 -93 C H 5.660 -93 C HA 5.110 -93 C HB2 3.930 -93 C HB3 2.600 -93 C HG 1.420 -93 C C 175.150 -93 C CA 58.770 -93 C N 114.570 -94 G H 8.930 -94 G HA2 5.230 -94 G HA3 4.410 -94 G C 173.650 -94 G CA 46.370 -94 G N 112.870 -95 D H 9.550 -95 D HA 5.670 -95 D HB2 3.030 -95 D HB3 3.030 -95 D C 176.250 -95 D CA 53.870 -95 D CB 43.970 -95 D CG 179.970 -95 D N 124.670 -96 S H 9.270 -96 S HA 3.830 -96 S HB2 3.720 -96 S HB3 2.680 -96 S C 174.750 -96 S CA 60.270 -96 S CB 61.470 -96 S N 123.970 -97 S H 9.150 -97 S HA 4.160 -97 S HB2 3.620 -97 S HB3 3.520 -97 S C 174.850 -97 S CA 60.470 -97 S CB 62.770 -97 S N 119.270 -98 Y H 7.690 -98 Y HA 4.060 -98 Y HB2 3.060 -98 Y HB3 2.610 -98 Y HD1 6.980 -98 Y HE1 6.000 -98 Y C 174.950 -98 Y CA 58.370 -98 Y CB 38.170 -98 Y CG 130.470 -98 Y CD1 133.470 -98 Y CE1 116.170 -98 Y N 121.570 -99 E H 8.410 -99 E HA 3.780 -99 E HB2 1.810 -99 E HB3 1.520 -99 E HG2 1.880 -99 E HG3 1.670 -99 E C 177.150 -99 E CA 58.770 -99 E CB 29.570 -99 E CG 35.270 -99 E CD 182.970 -99 E N 120.470 -100 Y H 8.490 -100 Y HA 4.860 -100 Y HB2 3.240 -100 Y HB3 2.920 -100 Y HD1 7.210 -100 Y HE1 6.810 -100 Y C 178.150 -100 Y CA 55.470 -100 Y CB 36.070 -100 Y CG 131.470 -100 Y CD1 133.570 -100 Y CE1 118.070 -100 Y CZ 161.570 -100 Y N 117.570 -101 F H 8.440 -101 F HA 4.970 -101 F HB2 3.290 -101 F HB3 2.910 -101 F HD1 7.160 -101 F HE1 7.210 -101 F HZ 6.920 -101 F C 176.250 -101 F CA 57.170 -101 F CB 38.370 -101 F CG 138.470 -101 F CD1 132.070 -101 F CE1 131.270 -101 F CZ 130.070 -101 F N 128.170 -102 C H 9.760 -102 C HA 3.640 -102 C HB2 2.580 -102 C HB3 1.760 -102 C HG 0.340 -102 C C 175.550 -102 C CA 62.370 -102 C N 122.970 -103 G H 7.330 -103 G HA2 4.030 -103 G HA3 3.370 -103 G C 174.650 -103 G CA 47.470 -103 G N 102.570 -104 A H 8.810 -104 A HA 3.640 -104 A HB 0.960 -104 A C 178.750 -104 A CA 55.270 -104 A CB 20.570 -104 A N 122.370 -105 V H 7.160 -105 V HA 3.180 -105 V HB 1.930 -105 V HG1 0.620 -105 V HG2 0.570 -105 V C 177.250 -105 V CA 66.670 -105 V CB 31.270 -105 V CG1 21.570 -105 V CG2 20.970 -105 V N 115.470 -106 D H 6.810 -106 D HA 4.210 -106 D HB2 2.800 -106 D HB3 2.750 -106 D C 178.150 -106 D CA 57.470 -106 D CB 40.170 -106 D CG 179.470 -106 D N 116.670 -107 A H 7.640 -107 A HA 4.160 -107 A HB 1.310 -107 A C 181.050 -107 A CA 55.070 -107 A CB 17.770 -107 A N 120.770 -108 I H 8.230 -108 I HA 3.840 -108 I HB 1.810 -108 I HG12 2.010 -108 I HG13 0.850 -108 I HG2 1.060 -108 I HD1 0.330 -108 I C 177.450 -108 I CA 66.570 -108 I CB 38.770 -108 I CG1 30.470 -108 I CG2 19.870 -108 I CD1 14.770 -108 I N 119.870 -109 E H 8.610 -109 E HA 3.810 -109 E HB2 2.280 -109 E HB3 1.910 -109 E HG2 2.780 -109 E HG3 2.170 -109 E C 178.550 -109 E CA 61.370 -109 E CB 30.370 -109 E CG 38.970 -109 E CD 182.270 -109 E N 119.270 -110 E H 8.160 -110 E HA 4.000 -110 E HB2 2.200 -110 E HB3 2.110 -110 E HG2 2.310 -110 E HG3 2.310 -110 E C 178.450 -110 E CA 59.570 -110 E CB 29.570 -110 E CG 35.770 -110 E CD 183.670 -110 E N 117.170 -111 K H 7.700 -111 K HA 4.130 -111 K HB2 1.910 -111 K HB3 1.810 -111 K HG2 1.440 -111 K HG3 1.150 -111 K HD2 1.120 -111 K HD3 0.890 -111 K HE2 2.680 -111 K HE3 2.480 -111 K HZ 7.460 -111 K C 178.750 -111 K CA 60.370 -111 K CB 32.370 -111 K CG 26.370 -111 K CD 29.470 -111 K CE 42.270 -111 K N 119.470 -111 K NZ 32.800 -112 L H 8.520 -112 L HA 3.820 -112 L HB2 2.130 -112 L HB3 1.180 -112 L HG 1.900 -112 L HD1 0.810 -112 L HD2 0.850 -112 L C 179.250 -112 L CA 58.270 -112 L CB 41.570 -112 L CG 26.770 -112 L CD1 27.870 -112 L CD2 22.770 -112 L N 117.470 -113 K H 8.500 -113 K HA 4.090 -113 K HB2 1.980 -113 K HB3 1.980 -113 K HG2 1.730 -113 K HG3 1.500 -113 K HD2 1.730 -113 K HD3 1.730 -113 K HE2 2.930 -113 K HE3 2.930 -113 K HZ 7.710 -113 K C 181.250 -113 K CA 60.170 -113 K CB 32.070 -113 K CG 25.770 -113 K CD 29.470 -113 K CE 41.870 -113 K N 119.970 -113 K NZ 32.700 -114 N H 8.020 -114 N HA 4.550 -114 N HB2 3.060 -114 N HB3 2.910 -114 N HD21 7.600 -114 N HD22 7.080 -114 N C 176.850 -114 N CA 55.870 -114 N CB 38.170 -114 N CG 176.270 -114 N N 120.170 -114 N ND2 112.300 -115 L H 7.800 -115 L HA 4.390 -115 L HB2 1.810 -115 L HB3 1.710 -115 L HG 1.990 -115 L HD1 0.640 -115 L HD2 0.880 -115 L C 176.750 -115 L CA 54.870 -115 L CG 26.170 -115 L CD1 26.470 -115 L CD2 23.170 -115 L N 118.970 -116 G H 7.770 -116 G HA2 4.300 -116 G HA3 3.920 -116 G C 176.650 -116 G CA 45.870 -116 G N 104.870 -117 A H 8.120 -117 A HA 4.740 -117 A HB 1.310 -117 A C 175.450 -117 A CA 52.670 -117 A CB 20.870 -117 A N 125.970 -118 E H 8.810 -118 E HA 4.460 -118 E HB2 1.900 -118 E HB3 1.730 -118 E HG2 2.120 -118 E HG3 1.940 -118 E C 174.250 -118 E CA 54.770 -118 E CB 30.170 -118 E CG 35.670 -118 E CD 182.970 -118 E N 122.370 -119 I H 8.360 -119 I HA 4.740 -119 I HB 1.950 -119 I HG12 1.420 -119 I HG13 1.250 -119 I HG2 1.020 -119 I HD1 0.850 -119 I C 179.450 -119 I CA 59.870 -119 I CB 35.470 -119 I CG1 27.870 -119 I CG2 18.470 -119 I CD1 12.130 -119 I N 126.770 -120 V H 8.830 -120 V HA 4.110 -120 V HB 2.160 -120 V HG1 1.020 -120 V HG2 0.790 -120 V C 175.350 -120 V CA 63.770 -120 V CB 32.270 -120 V CG1 22.670 -120 V CG2 19.370 -120 V N 123.770 -121 Q H 7.250 -121 Q HA 4.460 -121 Q HB2 1.740 -121 Q HB3 1.740 -121 Q HG2 2.310 -121 Q HG3 1.830 -121 Q HE21 6.430 -121 Q HE22 6.150 -121 Q C 173.050 -121 Q CA 54.370 -121 Q CB 32.570 -121 Q CG 32.970 -121 Q CD 178.270 -121 Q N 116.570 -121 Q NE2 108.300 -122 D H 8.550 -122 D HA 4.550 -122 D HB2 2.850 -122 D HB3 2.700 -122 D C 177.050 -122 D CA 55.870 -122 D CG 179.870 -122 D N 123.170 -123 G H 8.840 -123 G HA2 4.820 -123 G HA3 3.330 -123 G C 173.650 -123 G CA 47.070 -123 G N 112.270 -124 L H 7.770 -124 L HA 4.000 -124 L HB2 0.460 -124 L HB3 -1.280 -124 L HG 1.010 -124 L HD1 0.290 -124 L HD2 0.560 -124 L C 174.150 -124 L CA 54.270 -124 L CB 39.470 -124 L CG 26.470 -124 L CD1 27.070 -124 L CD2 21.670 -124 L N 127.170 -125 R H 8.390 -125 R HA 4.590 -125 R HB2 1.620 -125 R HB3 1.410 -125 R HG2 1.390 -125 R HG3 0.840 -125 R HD2 3.150 -125 R HD3 2.770 -125 R HE 7.280 -125 R C 174.750 -125 R CA 54.770 -125 R CB 31.470 -125 R CG 28.670 -125 R CD 43.170 -125 R CZ 159.670 -125 R N 128.470 -125 R NE 85.500 -125 R NH1 72.500 -125 R NH2 71.200 -126 I H 8.110 -126 I HA 4.210 -126 I HB 2.160 -126 I HG12 1.260 -126 I HG13 1.130 -126 I HG2 0.750 -126 I HD1 0.750 -126 I C 173.750 -126 I CA 59.470 -126 I CB 38.770 -126 I CG1 27.070 -126 I CG2 17.070 -126 I CD1 12.770 -126 I N 124.870 -127 D H 8.970 -127 D HA 5.110 -127 D HB2 2.970 -127 D HB3 2.580 -127 D C 176.550 -127 D CA 51.870 -127 D CG 180.570 -127 D N 128.270 -128 G H 8.210 -128 G HA2 4.110 -128 G HA3 3.930 -128 G C 173.950 -128 G CA 45.270 -128 G N 113.270 -129 D H 8.550 -129 D HA 4.970 -129 D HB2 2.840 -129 D HB3 2.670 -129 D C 177.150 -129 D CA 51.870 -129 D CB 41.570 -129 D CG 179.970 -129 D N 123.070 -130 P HA 4.210 -130 P HB2 2.150 -130 P HB3 2.100 -130 P HG2 2.400 -130 P HG3 1.750 -130 P HD2 4.140 -130 P HD3 3.780 -130 P C 177.550 -130 P CA 64.570 -130 P CB 32.670 -130 P CG 27.470 -130 P CD 50.470 -130 P N 142.970 -131 R H 8.080 -131 R HA 3.900 -131 R HB2 1.650 -131 R HB3 1.500 -131 R HG2 0.810 -131 R HG3 0.650 -131 R HD2 3.050 -131 R HD3 2.870 -131 R HE 7.160 -131 R HH11 6.470 -131 R C 179.350 -131 R CA 58.670 -131 R CB 28.470 -131 R CG 27.470 -131 R CD 42.670 -131 R CZ 159.470 -131 R N 119.270 -131 R NE 86.000 -131 R NH1 71.300 -131 R NH2 70.300 -132 A H 7.220 -132 A HA 4.400 -132 A HB 1.510 -132 A C 176.850 -132 A CA 52.570 -132 A CB 18.370 -132 A N 120.370 -133 A H 7.480 -133 A HA 4.950 -133 A HB 1.520 -133 A C 177.450 -133 A CA 50.670 -133 A CB 19.570 -133 A N 122.670 -134 R H 7.230 -134 R HA 3.870 -134 R HB2 2.100 -134 R HB3 1.830 -134 R HG2 1.740 -134 R HG3 1.670 -134 R HD2 3.290 -134 R HD3 3.240 -134 R HE 7.260 -134 R HH11 6.950 -134 R HH12 6.560 -134 R C 177.750 -134 R CA 61.270 -134 R CB 30.170 -134 R CG 27.970 -134 R CD 43.170 -134 R CZ 159.670 -134 R N 121.070 -134 R NE 84.700 -134 R NH1 72.300 -134 R NH2 70.300 -135 D H 8.770 -135 D HA 4.360 -135 D HB2 2.650 -135 D HB3 2.610 -135 D C 179.350 -135 D CA 57.870 -135 D CB 39.670 -135 D CG 179.570 -135 D N 116.370 -136 D H 7.710 -136 D HA 4.500 -136 D HB2 2.970 -136 D HB3 2.620 -136 D C 178.950 -136 D CA 56.970 -136 D CB 39.970 -136 D CG 178.870 -136 D N 121.470 -137 I H 7.940 -137 I HA 3.600 -137 I HB 1.980 -137 I HG12 1.970 -137 I HG13 1.970 -137 I HG2 0.700 -137 I HD1 1.010 -137 I C 177.450 -137 I CA 65.570 -137 I CB 38.670 -137 I CG1 27.970 -137 I CG2 19.270 -137 I CD1 14.870 -137 I N 121.570 -138 V H 8.440 -138 V HA 3.330 -138 V HB 2.050 -138 V HG1 0.940 -138 V HG2 0.780 -138 V C 178.450 -138 V CA 67.070 -138 V CG1 22.370 -138 V CG2 21.270 -138 V N 118.370 -139 G H 8.130 -139 G HA2 3.940 -139 G HA3 3.780 -139 G C 175.650 -139 G CA 47.270 -139 G N 106.970 -140 W H 7.980 -140 W HA 4.330 -140 W HB2 3.430 -140 W HB3 3.380 -140 W HD1 7.490 -140 W HE1 10.500 -140 W HE3 7.030 -140 W HZ2 7.590 -140 W HZ3 6.580 -140 W HH2 6.800 -140 W C 178.250 -140 W CA 62.170 -140 W CB 29.670 -140 W CG 112.370 -140 W CD1 128.170 -140 W CD2 131.270 -140 W CE2 138.870 -140 W CE3 119.070 -140 W CZ2 116.070 -140 W CZ3 120.870 -140 W CH2 123.570 -140 W N 124.070 -140 W NE1 129.400 -141 A H 8.560 -141 A HA 3.640 -141 A HB 1.390 -141 A C 178.750 -141 A CA 54.770 -141 A CB 18.370 -141 A N 120.170 -142 H H 8.180 -142 H HA 4.060 -142 H HB2 3.410 -142 H HB3 3.340 -142 H HD2 7.090 -142 H HE1 8.320 -142 H C 177.650 -142 H CA 59.370 -142 H CB 28.870 -142 H CG 131.870 -142 H CD2 119.670 -142 H CE1 134.070 -142 H N 116.370 -142 H ND1 177.700 -142 H NE2 170.400 -143 D H 8.050 -143 D HA 4.330 -143 D HB2 2.700 -143 D HB3 2.580 -143 D C 179.050 -143 D CA 57.170 -143 D CB 39.270 -143 D CG 179.070 -143 D N 122.670 -144 V H 8.080 -144 V HA 3.210 -144 V HB 1.320 -144 V HG1 -0.230 -144 V HG2 0.370 -144 V C 176.750 -144 V CA 65.870 -144 V CB 30.970 -144 V CG1 21.970 -144 V CG2 20.870 -144 V N 121.470 -145 R H 7.320 -145 R HA 3.880 -145 R HB2 1.840 -145 R HB3 1.630 -145 R HG2 1.640 -145 R HG3 1.550 -145 R HD2 3.040 -145 R HD3 2.720 -145 R HE 8.070 -145 R C 178.250 -145 R CA 58.170 -145 R CG 27.170 -145 R CD 43.870 -145 R N 115.770 -145 R NE 84.400 -146 G H 7.570 -146 G HA2 4.140 -146 G HA3 3.800 -146 G C 173.950 -146 G CA 45.570 -146 G N 106.070 -147 A H 7.570 -147 A HA 4.380 -147 A HB 1.420 -147 A C 176.650 -147 A CA 52.470 -147 A CB 19.670 -147 A N 122.770 -148 I H 6.970 -148 I HA 4.090 -148 I HB 1.990 -148 I HG12 1.420 -148 I HG13 1.330 -148 I HG2 0.910 -148 I HD1 0.850 -148 I CG1 26.670 -148 I CG2 18.570 -148 I CD1 13.870 - -S2 -11 0.923295026792 T -38 0.883411774458 A -44 0.88139393737 G -54 0.952583115911 L -62 0.831209412831 D -69 0.946653197939 D -79 0.893555996389 E -96 0.875393669526 S -109 0.926749161744 E -132 0.784310623437 A -135 0.919371367944 D - -pH -7.00 diff --git a/train_model/shifts/R158_bmr547.tab b/train_model/shifts/R158_bmr547.tab deleted file mode 100644 index 9f3e35e..0000000 --- a/train_model/shifts/R158_bmr547.tab +++ /dev/null @@ -1,904 +0,0 @@ -DATA SEQUENCE ADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGFISAAELRHVMTNLGEKLTDEEVDEMIREANIDGDGQVNYEEFVTMMTSK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 A CA 51.750 -1 A HA 4.150 -1 A C 173.760 -2 D CA 54.550 -2 D HA 4.670 -2 D C 175.560 -2 D N 119.800 -3 Q H 8.240 -3 Q CA 55.550 -3 Q HA 4.420 -3 Q C 175.560 -3 Q N 118.900 -4 L H 8.160 -4 L CA 54.450 -4 L HA 4.700 -4 L C 177.460 -4 L N 122.100 -5 T H 8.560 -5 T CA 60.550 -5 T HA 4.520 -5 T C 175.560 -5 T N 112.200 -6 E H 8.930 -6 E CA 60.050 -6 E HA 4.030 -6 E C 179.160 -6 E N 119.800 -7 E H 8.630 -7 E CA 59.850 -7 E HA 4.120 -7 E C 178.860 -7 E N 118.600 -8 Q H 7.670 -8 Q CA 58.550 -8 Q HA 3.930 -8 Q C 178.060 -8 Q N 119.100 -9 I H 8.310 -9 I CA 65.950 -9 I HA 3.770 -9 I C 177.660 -9 I N 118.700 -10 A H 7.970 -10 A CA 55.450 -10 A HA 4.150 -10 A C 180.660 -10 A N 120.600 -11 E H 7.780 -11 E CA 55.250 -11 E HA 4.170 -11 E C 179.960 -11 E N 118.400 -12 F H 8.520 -12 F CA 59.350 -12 F HA 5.010 -12 F C 178.560 -12 F N 118.900 -13 K H 9.090 -13 K CA 60.150 -13 K HA 4.060 -13 K C 179.160 -13 K N 122.400 -14 E H 7.820 -14 E CA 59.350 -14 E HA 4.200 -14 E C 179.260 -14 E N 119.500 -15 A H 8.010 -15 A CA 55.250 -15 A HA 4.280 -15 A C 178.760 -15 A N 121.500 -16 F H 8.730 -16 F CA 61.950 -16 F HA 3.310 -16 F C 177.160 -16 F N 118.300 -17 S H 7.900 -17 S CA 61.450 -17 S HA 4.180 -17 S C 174.960 -17 S N 111.700 -18 L H 7.450 -18 L CA 57.150 -18 L HA 4.040 -18 L C 177.760 -18 L N 120.100 -19 F H 7.290 -19 F CA 59.150 -19 F HA 4.290 -19 F C 176.360 -19 F N 114.300 -20 D H 7.740 -20 D CA 52.350 -20 D HA 4.520 -20 D C 177.060 -20 D N 116.800 -21 K H 7.660 -21 K CA 58.450 -21 K HA 4.010 -21 K C 178.060 -21 K N 123.700 -22 D H 8.100 -22 D CA 52.850 -22 D HA 4.620 -22 D C 177.660 -22 D N 113.300 -23 G H 7.650 -23 G CA 47.250 -23 G HA2 3.940 -23 G C 175.160 -23 G HA3 3.940 -23 G N 108.400 -24 D H 8.370 -24 D CA 53.650 -24 D HA 4.540 -24 D C 177.460 -24 D N 120.100 -25 G H 10.570 -25 G CA 45.450 -25 G HA2 4.380 -25 G C 173.760 -25 G HA3 3.740 -25 G N 112.400 -26 T H 8.140 -26 T CA 59.950 -26 T HA 5.310 -26 T C 172.960 -26 T N 112.200 -27 I H 9.710 -27 I CA 60.350 -27 I HA 5.000 -27 I C 176.060 -27 I N 126.400 -28 T H 8.530 -28 T CA 59.650 -28 T HA 4.860 -28 T C 176.560 -28 T N 115.900 -29 T H 8.990 -29 T CA 66.650 -29 T HA 3.830 -29 T C 176.960 -29 T N 112.100 -30 K H 7.650 -30 K CA 59.150 -30 K HA 4.220 -30 K C 179.660 -30 K N 119.700 -31 E H 7.600 -31 E CA 59.250 -31 E HA 4.100 -31 E C 178.960 -31 E N 120.600 -32 L H 8.640 -32 L CA 58.050 -32 L HA 4.130 -32 L C 178.860 -32 L N 119.700 -33 G H 8.590 -33 G CA 48.250 -33 G HA2 4.000 -33 G C 175.260 -33 G HA3 3.620 -33 G N 104.600 -34 T H 7.850 -34 T CA 66.850 -34 T HA 3.990 -34 T C 176.960 -34 T N 117.100 -35 V H 7.640 -35 V CA 66.350 -35 V HA 3.500 -35 V C 178.860 -35 V N 121.500 -36 M H 8.380 -36 M CA 58.950 -36 M HA 4.160 -36 M C 178.960 -36 M N 117.200 -37 R H 8.380 -37 R CA 59.050 -37 R HA 4.810 -37 R C 180.860 -37 R N 118.200 -38 S H 7.930 -38 S CA 61.650 -38 S HA 4.420 -38 S C 174.660 -38 S N 117.700 -39 L H 7.380 -39 L CA 54.550 -39 L HA 4.520 -39 L C 177.360 -39 L N 119.400 -40 G H 7.820 -40 G CA 45.550 -40 G HA2 4.240 -40 G C 174.460 -40 G HA3 3.810 -40 G N 105.700 -41 Q H 7.820 -41 Q CA 54.450 -41 Q HA 4.530 -41 Q C 174.160 -41 Q N 117.700 -42 N H 8.590 -42 N CA 51.250 -42 N HA 5.200 -42 N C 172.060 -42 N N 115.800 -43 P CA 62.550 -43 P HA 4.800 -43 P C 177.660 -43 P N 114.900 -44 T H 8.600 -44 T CA 60.550 -44 T HA 4.500 -44 T C 175.160 -44 T N 111.900 -45 E H 8.740 -45 E CA 60.150 -45 E HA 4.020 -45 E C 178.760 -45 E N 120.000 -46 A H 8.160 -46 A CA 55.050 -46 A HA 4.140 -46 A C 179.960 -46 A N 119.800 -47 E H 7.630 -47 E CA 59.050 -47 E HA 4.080 -47 E C 179.860 -47 E N 117.900 -48 L H 8.110 -48 L CA 57.850 -48 L HA 4.120 -48 L C 178.360 -48 L N 119.500 -49 Q H 8.130 -49 Q CA 58.650 -49 Q HA 3.890 -49 Q C 178.360 -49 Q N 117.400 -50 D H 8.010 -50 D CA 57.550 -50 D HA 4.460 -50 D C 178.560 -50 D N 119.300 -51 M H 7.840 -51 M CA 59.350 -51 M HA 4.090 -51 M C 178.560 -51 M N 118.600 -52 I H 7.740 -52 I CA 64.850 -52 I HA 3.570 -52 I C 177.660 -52 I N 117.300 -53 N H 8.470 -53 N CA 55.850 -53 N HA 4.420 -53 N C 177.260 -53 N N 116.800 -54 E H 7.580 -54 E CA 58.850 -54 E HA 4.090 -54 E C 177.560 -54 E N 115.700 -55 V H 7.220 -55 V CA 60.950 -55 V HA 4.470 -55 V C 175.760 -55 V N 108.200 -56 D H 7.720 -56 D CA 53.850 -56 D HA 4.670 -56 D C 176.160 -56 D N 120.900 -57 A H 8.470 -57 A CA 54.150 -57 A HA 4.250 -57 A C 178.560 -57 A N 131.000 -58 D H 8.180 -58 D CA 52.650 -58 D HA 4.670 -58 D C 177.860 -58 D N 113.200 -59 G H 7.550 -59 G CA 47.250 -59 G HA2 3.950 -59 G C 174.960 -59 G HA3 3.850 -59 G N 107.500 -60 N H 8.070 -60 N CA 52.550 -60 N HA 4.670 -60 N C 176.760 -60 N N 117.700 -61 G H 10.510 -61 G CA 45.650 -61 G HA2 4.220 -61 G C 173.360 -61 G HA3 3.550 -61 G N 112.600 -62 T H 7.680 -62 T CA 59.550 -62 T HA 4.790 -62 T C 173.260 -62 T N 108.300 -63 I H 8.900 -63 I CA 59.850 -63 I HA 5.190 -63 I C 175.360 -63 I N 123.300 -64 D H 8.870 -64 D CA 52.250 -64 D HA 5.390 -64 D C 176.460 -64 D N 127.600 -65 F H 8.900 -65 F CA 63.550 -65 F HA 4.040 -65 F C 173.560 -65 F N 118.300 -66 P CA 66.550 -66 P HA 3.950 -66 P C 179.860 -66 P N 116.500 -67 E H 7.800 -67 E CA 58.650 -67 E HA 4.150 -67 E C 178.560 -67 E N 116.700 -68 F H 8.760 -68 F CA 61.150 -68 F HA 4.000 -68 F C 176.860 -68 F N 122.600 -69 L H 8.310 -69 L CA 57.950 -69 L HA 3.390 -69 L C 178.860 -69 L N 118.100 -70 T H 7.470 -70 T CA 66.350 -70 T HA 3.830 -70 T C 175.960 -70 T N 114.200 -71 M H 7.750 -71 M CA 58.850 -71 M HA 3.840 -71 M C 177.860 -71 M N 120.700 -72 M H 7.980 -72 M CA 55.850 -72 M HA 4.060 -72 M C 178.160 -72 M N 115.700 -73 A H 8.080 -73 A CA 54.350 -73 A HA 4.130 -73 A C 179.360 -73 A N 121.100 -74 R H 7.520 -74 R CA 57.950 -74 R HA 4.150 -74 R C 177.560 -74 R N 115.800 -75 K H 7.710 -75 K CA 56.950 -75 K HA 4.280 -75 K C 177.360 -75 K N 118.000 -76 M H 7.850 -76 M CA 56.350 -76 M HA 4.420 -76 M C 176.260 -76 M N 117.700 -77 K H 7.810 -77 K CA 60.050 -77 K HA 4.370 -77 K C 176.260 -77 K N 119.600 -78 D H 8.210 -78 D CA 54.450 -78 D HA 4.740 -78 D C 176.460 -78 D N 120.700 -79 T H 8.010 -79 T CA 62.150 -79 T HA 4.370 -79 T C 174.460 -79 T N 113.300 -80 D H 8.350 -80 D CA 54.650 -80 D HA 4.750 -80 D C 176.660 -80 D N 122.100 -81 S H 8.300 -81 S CA 59.750 -81 S HA 4.500 -81 S C 175.460 -81 S N 116.000 -82 E H 8.760 -82 E CA 58.050 -82 E HA 4.260 -82 E C 178.460 -82 E N 120.200 -83 E H 8.630 -83 E CA 59.850 -83 E HA 4.130 -83 E C 178.960 -83 E N 118.100 -84 E H 7.680 -84 E CA 59.150 -84 E HA 4.060 -84 E C 179.160 -84 E N 119.500 -85 I H 7.930 -85 I CA 64.350 -85 I HA 4.070 -85 I C 177.760 -85 I N 120.600 -86 R H 8.320 -86 R CA 60.050 -86 R HA 4.200 -86 R C 179.060 -86 R N 120.900 -87 E H 8.070 -87 E CA 58.950 -87 E HA 4.180 -87 E C 178.460 -87 E N 117.700 -88 A H 7.930 -88 A CA 55.050 -88 A HA 4.230 -88 A C 178.960 -88 A N 121.100 -89 F H 8.470 -89 F CA 62.050 -89 F HA 3.230 -89 F C 176.460 -89 F N 117.800 -90 R H 7.640 -90 R CA 58.750 -90 R HA 3.940 -90 R C 178.060 -90 R N 114.700 -91 V H 7.520 -91 V CA 65.550 -91 V HA 3.560 -91 V C 177.160 -91 V N 117.400 -92 F H 7.470 -92 F CA 59.850 -92 F HA 4.250 -92 F C 176.760 -92 F N 115.700 -93 D H 7.740 -93 D CA 52.250 -93 D HA 4.590 -93 D C 177.360 -93 D N 116.200 -94 K H 7.660 -94 K CA 58.850 -94 K HA 3.970 -94 K C 178.160 -94 K N 125.100 -95 D H 8.240 -95 D CA 53.050 -95 D HA 4.620 -95 D C 177.660 -95 D N 113.500 -96 G H 7.760 -96 G CA 47.150 -96 G HA2 3.860 -96 G C 175.160 -96 G HA3 3.820 -96 G N 108.400 -97 N H 8.320 -97 N CA 52.650 -97 N HA 4.680 -97 N C 175.960 -97 N N 118.700 -98 G H 10.590 -98 G CA 45.150 -98 G HA2 4.040 -98 G C 172.560 -98 G HA3 3.440 -98 G N 112.100 -99 F H 7.640 -99 F CA 55.850 -99 F HA 5.190 -99 F C 174.660 -99 F N 114.900 -100 I H 10.150 -100 I CA 60.350 -100 I HA 4.870 -100 I C 175.560 -100 I N 126.600 -101 S H 9.010 -101 S CA 55.850 -101 S HA 4.900 -101 S C 175.260 -101 S N 123.100 -102 A H 9.160 -102 A CA 55.950 -102 A HA 3.970 -102 A C 179.160 -102 A N 122.300 -103 A H 8.150 -103 A CA 55.150 -103 A HA 4.080 -103 A C 181.060 -103 A N 117.400 -104 E H 7.790 -104 E CA 59.250 -104 E HA 4.090 -104 E C 179.660 -104 E N 118.700 -105 L H 8.530 -105 L CA 58.350 -105 L HA 4.160 -105 L C 178.460 -105 L N 120.100 -106 R H 8.510 -106 R CA 59.850 -106 R HA 3.850 -106 R C 178.560 -106 R N 116.600 -107 H H 7.910 -107 H CA 59.350 -107 H HA 4.380 -107 H C 177.160 -107 H N 117.900 -108 V H 7.930 -108 V CA 66.050 -108 V HA 3.560 -108 V C 177.860 -108 V N 118.000 -109 M H 8.180 -109 M CA 57.650 -109 M HA 4.370 -109 M C 178.460 -109 M N 115.800 -110 T H 8.100 -110 T CA 65.650 -110 T HA 4.220 -110 T C 177.360 -110 T N 113.700 -111 N H 7.850 -111 N CA 55.550 -111 N HA 4.540 -111 N C 176.260 -111 N N 121.200 -112 L H 7.780 -112 L CA 55.450 -112 L HA 4.370 -112 L C 177.260 -112 L N 118.000 -113 G H 7.790 -113 G CA 45.450 -113 G HA2 4.270 -113 G C 174.360 -113 G HA3 3.780 -113 G N 105.600 -114 E H 7.900 -114 E CA 55.350 -114 E HA 4.460 -114 E C 175.560 -114 E N 119.600 -115 K H 8.410 -115 K CA 55.650 -115 K HA 4.410 -115 K C 175.460 -115 K N 122.800 -116 L H 7.920 -116 L CA 54.250 -116 L HA 4.780 -116 L C 177.760 -116 L N 123.500 -117 T H 8.910 -117 T CA 60.650 -117 T HA 4.520 -117 T C 175.360 -117 T N 113.300 -118 D H 8.440 -118 D CA 58.350 -118 D HA 4.220 -118 D C 177.660 -118 D N 121.800 -119 E H 8.270 -119 E CA 59.350 -119 E HA 4.110 -119 E C 178.360 -119 E N 119.100 -120 E H 8.150 -120 E CA 59.350 -120 E HA 4.190 -120 E C 179.660 -120 E N 118.000 -121 V H 8.020 -121 V CA 66.850 -121 V HA 3.680 -121 V C 177.160 -121 V N 120.100 -122 D H 8.020 -122 D CA 57.650 -122 D HA 4.380 -122 D C 178.960 -122 D N 118.900 -123 E H 7.890 -123 E CA 59.050 -123 E HA 4.050 -123 E C 177.860 -123 E N 118.500 -124 M H 7.800 -124 M CA 59.350 -124 M HA 4.060 -124 M C 178.860 -124 M N 118.700 -125 I H 7.920 -125 I CA 64.050 -125 I HA 3.550 -125 I C 177.060 -125 I N 117.500 -126 R H 8.130 -126 R CA 59.750 -126 R HA 4.050 -126 R C 179.060 -126 R N 117.700 -127 E H 7.870 -127 E CA 58.350 -127 E HA 4.050 -127 E C 177.160 -127 E N 115.100 -128 A H 7.370 -128 A CA 52.150 -128 A HA 4.450 -128 A C 177.560 -128 A N 118.400 -129 N H 7.830 -129 N CA 54.050 -129 N HA 4.570 -129 N C 176.160 -129 N N 116.600 -130 I H 8.500 -130 I CA 63.050 -130 I HA 4.030 -130 I C 177.760 -130 I N 126.700 -131 D H 8.270 -131 D CA 53.650 -131 D HA 4.610 -131 D C 178.260 -131 D N 116.400 -132 G H 7.570 -132 G CA 47.450 -132 G HA2 4.010 -132 G C 175.260 -132 G HA3 3.850 -132 G N 107.600 -133 D H 8.340 -133 D CA 53.650 -133 D HA 4.510 -133 D C 177.560 -133 D N 119.900 -134 G H 10.270 -134 G CA 45.850 -134 G HA2 4.070 -134 G C 172.960 -134 G HA3 3.470 -134 G N 112.100 -135 Q H 7.960 -135 Q CA 53.150 -135 Q HA 4.880 -135 Q C 174.760 -135 Q N 114.700 -136 V H 9.120 -136 V CA 61.650 -136 V HA 5.240 -136 V C 175.860 -136 V N 124.500 -137 N H 9.620 -137 N CA 51.250 -137 N HA 5.280 -137 N C 174.960 -137 N N 128.300 -138 Y H 8.360 -138 Y CA 62.750 -138 Y HA 3.500 -138 Y C 176.060 -138 Y N 117.500 -139 E H 8.000 -139 E CA 60.350 -139 E HA 3.720 -139 E C 180.260 -139 E N 117.500 -140 E H 8.730 -140 E CA 58.550 -140 E HA 4.080 -140 E C 178.960 -140 E N 119.400 -141 F H 8.860 -141 F CA 61.450 -141 F HA 4.050 -141 F C 176.760 -141 F N 123.300 -142 V H 8.480 -142 V CA 67.050 -142 V HA 3.210 -142 V C 179.360 -142 V N 118.700 -143 T H 7.670 -143 T CA 66.550 -143 T HA 3.810 -143 T C 175.860 -143 T N 115.800 -144 M H 7.930 -144 M CA 58.550 -144 M HA 4.130 -144 M C 177.760 -144 M N 121.100 -145 M H 7.890 -145 M CA 55.550 -145 M HA 4.340 -145 M C 177.560 -145 M N 114.100 -146 T H 7.640 -146 T CA 62.350 -146 T HA 4.450 -146 T C 174.860 -146 T N 109.300 -147 S H 7.740 -147 S CA 58.950 -147 S HA 4.520 -147 S C 173.460 -147 S N 117.100 -148 K H 7.650 -148 K CA 57.550 -148 K HA 4.210 -148 K C 180.960 -148 K N 127.000 - -S2 -1 0.533765110414 A -2 0.563897432834 D -3 0.608911560957 Q -4 0.6950771885 L -5 0.77361758512 T -6 0.865197620417 E -7 0.890836839255 E -8 0.897697772059 Q -9 0.893059463539 I -10 0.886260967177 A -11 0.877372328602 E -12 0.87687551243 F -13 0.877207772469 K -14 0.88755471936 E -15 0.888370068359 A -16 0.890658996917 F -17 0.863079302432 S -18 0.836812085001 L -19 0.815654052379 F -20 0.811094055601 D -21 0.798756682003 K -22 0.776481152249 D -23 0.761085814496 G -24 0.779241494646 D -25 0.816425725745 G -26 0.858803221297 T -27 0.878992236612 I -28 0.888737669279 T -29 0.896679506944 T -30 0.890758288438 K -31 0.879511141239 E -32 0.869646544069 L -33 0.876566693323 G -34 0.895308836972 T -35 0.909535129421 V -36 0.906454058327 M -37 0.884950569481 R -38 0.819962326249 S -39 0.776520217896 L -40 0.735947356561 G -41 0.742779812019 Q -42 0.726655102539 N -43 0.758037962274 P -44 0.788620734041 T -45 0.858059035686 E -46 0.875026690842 A -47 0.883558447248 E -48 0.879775379792 L -49 0.89036233984 Q -50 0.90004471247 D -51 0.903354531563 M -52 0.899433133791 I -53 0.890404870159 N -54 0.874717060305 E -55 0.843246702066 V -56 0.795778892072 D -57 0.759881766868 A -58 0.731438341978 D -59 0.73429269484 G -60 0.75748993585 N -61 0.807454596764 G -62 0.852704010886 T -63 0.884371918716 I -64 0.899377299191 D -65 0.908501812583 F -66 0.90147854228 P -67 0.895603845053 E -68 0.892654694875 F -69 0.898766955772 L -70 0.896114430048 T -71 0.882964446846 M -72 0.856982383248 M -73 0.820424821579 A -74 0.764038315157 R -75 0.724297912814 K -76 0.707601186478 M -77 0.701071549247 K -78 0.67201944313 D -79 0.615617317398 T -80 0.630305376766 D -81 0.689510682004 S -82 0.810496305433 E -83 0.863904777391 E -84 0.881601684317 E -85 0.876624925713 I -86 0.873650340794 R -87 0.879631977725 E -88 0.889574480993 A -89 0.901881299781 F -90 0.898740777394 R -91 0.886212738955 V -92 0.867113991392 F -93 0.846000077836 D -94 0.824658297493 K -95 0.76741539589 D -96 0.737536125013 G -97 0.738592761955 N -98 0.797349396241 G -99 0.85381648316 F -100 0.884352523475 I -101 0.890668986569 S -102 0.892584972784 A -103 0.88917218375 A -104 0.887660338885 E -105 0.886788794904 L -106 0.896092973722 R -107 0.900371134709 H -108 0.897803109545 V -109 0.880099611174 M -110 0.848110074159 T -111 0.785368246987 N -112 0.702329496505 L -113 0.642246265608 G -114 0.622362732828 E -115 0.645341313747 K -116 0.714251371054 L -117 0.791400319248 T -118 0.871715120925 D -119 0.889214518283 E -120 0.902662661966 E -121 0.902074696195 V -122 0.909157324971 D -123 0.900285147575 E -124 0.899398548917 M -125 0.893188534305 I -126 0.887139793735 R -127 0.848780499212 E -128 0.799263781736 A -129 0.773689779757 N -130 0.776996141924 I -131 0.791896946039 D -132 0.79057142332 G -133 0.801022991131 D -134 0.825723502584 G -135 0.86205215764 Q -136 0.883851785725 V -137 0.901999185959 N -138 0.914111556333 Y -139 0.918893008931 E -140 0.916992497679 E -141 0.914603473661 F -142 0.91254111713 V -143 0.891834356756 T -144 0.839142012844 M -145 0.752361088511 M -146 0.668844411417 T -147 0.605446801544 S -148 0.580971878552 K - -pH -6.30 diff --git a/train_model/shifts/R159_bmr6023.tab b/train_model/shifts/R159_bmr6023.tab deleted file mode 100644 index 27c6be6..0000000 --- a/train_model/shifts/R159_bmr6023.tab +++ /dev/null @@ -1,1431 +0,0 @@ -DATA SEQUENCE DQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -2 D HA 4.660 -2 D HB2 2.710 -2 D HB3 2.570 -2 D C 175.550 -2 D CA 54.680 -2 D CB 41.280 -3 Q H 8.330 -3 Q HA 4.390 -3 Q HB2 2.100 -3 Q HB3 1.990 -3 Q HG2 2.360 -3 Q HG3 2.210 -3 Q C 175.550 -3 Q CA 55.580 -3 Q CB 29.680 -3 Q CG 33.780 -3 Q N 119.320 -4 L H 8.220 -4 L HA 4.690 -4 L HB2 1.730 -4 L HB3 1.540 -4 L HD1 0.910 -4 L HD2 0.910 -4 L C 177.650 -4 L CA 54.480 -4 L CB 43.380 -4 L CG 26.780 -4 L CD1 23.780 -4 L N 122.620 -5 T H 8.680 -5 T HA 4.790 -5 T HB 4.500 -5 T HG2 1.360 -5 T C 175.350 -5 T CA 60.480 -5 T CB 71.080 -5 T CG2 21.880 -5 T N 112.320 -6 E H 8.970 -6 E HA 4.000 -6 E HB2 2.090 -6 E HB3 2.090 -6 E HG2 2.390 -6 E HG3 2.390 -6 E C 179.350 -6 E CA 60.180 -6 E CB 29.180 -6 E CG 36.680 -6 E N 119.720 -7 E H 8.580 -7 E HA 4.090 -7 E HB2 2.070 -7 E HB3 1.930 -7 E HG2 2.290 -7 E HG3 2.290 -7 E C 178.450 -7 E CA 59.880 -7 E CB 29.180 -7 E CG 36.580 -7 E N 119.120 -8 Q H 7.710 -8 Q HA 4.020 -8 Q HB2 2.440 -8 Q HB3 1.820 -8 Q HG2 2.410 -8 Q HG3 2.410 -8 Q C 179.350 -8 Q CA 58.580 -8 Q CB 29.380 -8 Q CG 35.180 -8 Q N 118.320 -9 I H 8.430 -9 I HA 3.820 -9 I HB 2.030 -9 I HG12 1.860 -9 I HG13 1.130 -9 I HG2 1.130 -9 I HD1 0.780 -9 I C 177.950 -9 I CA 66.180 -9 I CB 37.680 -9 I CG1 30.180 -9 I CG2 17.580 -9 I CD1 12.780 -9 I N 119.120 -10 A H 8.070 -10 A HA 4.150 -10 A HB 1.580 -10 A C 181.150 -10 A CA 55.480 -10 A CB 17.780 -10 A N 121.320 -11 E H 7.970 -11 E HA 4.110 -11 E HB2 2.200 -11 E HB3 1.570 -11 E HG2 2.500 -11 E HG3 2.500 -11 E C 180.450 -11 E CA 59.280 -11 E CB 29.180 -11 E CG 36.280 -11 E N 118.020 -12 F H 8.450 -12 F HA 4.850 -12 F HB2 3.570 -12 F HB3 3.420 -12 F C 178.950 -12 F CA 60.880 -12 F CB 38.380 -12 F N 118.120 -13 K H 9.240 -13 K HA 3.990 -13 K HB2 1.960 -13 K HB3 1.850 -13 K HG2 1.010 -13 K HG3 0.980 -13 K HD2 1.320 -13 K HD3 1.320 -13 K HE2 3.140 -13 K HE3 3.140 -13 K C 179.050 -13 K CA 60.080 -13 K CB 31.580 -13 K CG 25.580 -13 K CD 28.780 -13 K CE 41.880 -13 K N 123.220 -14 E H 8.010 -14 E HA 4.210 -14 E HB2 2.240 -14 E HB3 2.180 -14 E HG2 2.380 -14 E HG3 2.380 -14 E C 179.550 -14 E CA 59.480 -14 E CB 29.680 -14 E CG 36.480 -14 E N 118.720 -15 A H 7.750 -15 A HA 4.230 -15 A HB 1.910 -15 A C 177.550 -15 A CA 55.380 -15 A CB 17.680 -15 A N 120.220 -16 F H 8.640 -16 F HA 3.370 -16 F HB2 3.320 -16 F HB3 2.890 -16 F C 177.650 -16 F CA 61.580 -16 F CB 39.780 -16 F N 118.220 -17 S H 8.200 -17 S HA 4.060 -17 S HB2 4.060 -17 S HB3 4.060 -17 S C 174.050 -17 S CA 61.580 -17 S CB 63.080 -17 S N 113.020 -18 L H 7.210 -18 L HA 3.970 -18 L HB2 1.660 -18 L HB3 1.440 -18 L HD1 0.680 -18 L C 175.850 -18 L CA 57.280 -18 L CB 41.780 -18 L CG 25.580 -18 L CD1 23.780 -18 L N 119.820 -19 F H 6.940 -19 F HA 4.180 -19 F HB2 2.720 -19 F HB3 2.600 -19 F C 175.850 -19 F CA 58.780 -19 F CB 41.680 -19 F N 111.720 -20 D H 7.490 -20 D HA 4.580 -20 D HB2 2.240 -20 D HB3 1.460 -20 D C 176.850 -20 D CA 52.280 -20 D CB 39.380 -20 D N 115.320 -21 K H 7.660 -21 K HA 3.960 -21 K HB2 1.890 -21 K HB3 1.890 -21 K HG2 1.530 -21 K HG3 1.530 -21 K HD2 1.680 -21 K HD3 1.680 -21 K HE2 2.970 -21 K HE3 2.970 -21 K C 178.150 -21 K CA 58.180 -21 K CB 32.380 -21 K CG 24.380 -21 K CD 28.380 -21 K CE 41.880 -21 K N 123.320 -22 D H 8.160 -22 D HA 4.600 -22 D HB2 3.080 -22 D HB3 2.640 -22 D C 177.550 -22 D CA 52.880 -22 D N 113.320 -23 G H 7.630 -23 G HA2 3.890 -23 G HA3 3.890 -23 G C 175.050 -23 G CA 47.280 -23 G N 108.420 -24 D H 8.480 -24 D HA 4.520 -24 D HB2 3.080 -24 D HB3 2.480 -24 D C 177.350 -24 D CA 53.780 -24 D N 120.220 -25 G H 10.520 -25 G HA2 4.410 -25 G HA3 3.730 -25 G C 173.750 -25 G CA 45.380 -25 G N 112.020 -26 T H 8.240 -26 T HA 5.410 -26 T HB 3.860 -26 T HG2 1.070 -26 T C 173.150 -26 T CA 59.780 -26 T CB 72.480 -26 T CG2 21.980 -26 T N 111.820 -27 I H 9.800 -27 I HA 4.780 -27 I HB 1.760 -27 I HG12 1.290 -27 I HG13 1.290 -27 I HG2 1.290 -27 I C 175.950 -27 I CA 60.980 -27 I CB 39.680 -27 I CG1 26.480 -27 I CG2 17.680 -27 I CD1 15.180 -27 I N 126.120 -28 T H 8.490 -28 T HA 4.880 -28 T HB 4.880 -28 T HG2 1.310 -28 T C 176.650 -28 T CA 59.480 -28 T CB 72.280 -28 T CG2 21.980 -28 T N 115.820 -29 T H 9.190 -29 T HA 4.230 -29 T HB 3.800 -29 T HG2 1.310 -29 T C 177.250 -29 T CA 66.380 -29 T CB 67.480 -29 T CG2 23.480 -29 T N 111.720 -30 K H 7.600 -30 K HA 4.140 -30 K HB2 1.850 -30 K HB3 1.850 -30 K HG2 1.460 -30 K HG3 1.460 -30 K HD2 1.710 -30 K HD3 1.710 -30 K HE2 3.020 -30 K HE3 3.020 -30 K C 179.850 -30 K CA 59.180 -30 K CB 32.380 -30 K CG 25.080 -30 K CD 29.280 -30 K CE 42.180 -30 K N 120.320 -31 E H 7.690 -31 E HA 4.010 -31 E HB2 2.890 -31 E HB3 2.370 -31 E HG2 2.620 -31 E C 178.850 -31 E CA 59.680 -31 E CB 29.480 -31 E CG 38.480 -31 E N 121.220 -32 L H 8.650 -32 L HA 4.160 -32 L HB2 1.870 -32 L HB3 1.510 -32 L HD1 0.880 -32 L HD2 0.880 -32 L C 179.050 -32 L CA 58.280 -32 L CG 26.180 -32 L CD1 23.980 -32 L N 119.020 -33 G H 8.790 -33 G HA2 3.970 -33 G HA3 3.520 -33 G C 174.950 -33 G CA 48.480 -33 G N 104.920 -34 T H 8.070 -34 T HA 4.420 -34 T HB 3.970 -34 T HG2 1.300 -34 T C 177.050 -34 T CA 67.080 -34 T CB 68.180 -34 T CG2 21.380 -34 T N 117.720 -35 V H 7.750 -35 V HA 3.660 -35 V HB 2.120 -35 V HG1 0.930 -35 V HG2 0.610 -35 V C 178.850 -35 V CA 66.680 -35 V CB 31.580 -35 V CG1 20.680 -35 V CG2 23.380 -35 V N 121.020 -36 M H 8.440 -36 M HA 4.120 -36 M HB2 1.950 -36 M HB3 1.720 -36 M HG2 2.590 -36 M HG3 2.440 -36 M C 179.050 -36 M CA 58.480 -36 M CB 30.780 -36 M CG 32.780 -36 M N 116.520 -37 R H 8.670 -37 R HA 4.770 -37 R HB2 1.920 -37 R HB3 1.920 -37 R HG2 1.890 -37 R HG3 1.890 -37 R HD2 3.300 -37 R HD3 3.150 -37 R C 181.550 -37 R CA 59.180 -37 R CB 29.880 -37 R CG 29.580 -37 R CD 43.780 -37 R N 118.320 -38 S H 7.990 -38 S HA 4.360 -38 S HB2 4.110 -38 S HB3 4.000 -38 S C 174.650 -38 S CA 61.880 -38 S CB 62.780 -38 S N 118.320 -39 L H 7.320 -39 L HA 4.400 -39 L HB2 1.860 -39 L HB3 1.800 -39 L HD1 0.830 -39 L C 177.150 -39 L CA 54.380 -39 L CG 26.380 -39 L CD1 22.980 -39 L N 118.620 -40 G H 7.880 -40 G HA2 4.280 -40 G HA3 3.820 -40 G C 174.150 -40 G CA 45.680 -40 G N 106.120 -41 Q H 7.860 -41 Q HA 4.520 -41 Q HB2 1.980 -41 Q HB3 1.550 -41 Q HG2 2.160 -41 Q HG3 2.160 -41 Q C 174.050 -41 Q CA 54.080 -41 Q CB 30.180 -41 Q CG 33.580 -41 Q N 117.520 -42 N H 8.590 -42 N HA 4.580 -42 N HB2 2.720 -42 N HB3 2.720 -42 N C 172.050 -42 N CA 51.280 -42 N CB 39.180 -43 P HA 4.810 -43 P HB2 1.830 -43 P HB3 1.830 -43 P C 177.350 -43 P CA 62.180 -43 P CB 31.780 -43 P CG 27.580 -43 P CD 50.080 -44 T H 9.160 -44 T HA 4.740 -44 T HB 4.470 -44 T HG2 1.370 -44 T C 175.150 -44 T CA 60.480 -44 T CB 70.880 -44 T CG2 21.980 -44 T N 113.020 -45 E H 8.770 -45 E HA 4.010 -45 E HB2 2.070 -45 E HB3 2.070 -45 E HG2 2.350 -45 E HG3 2.350 -45 E C 178.750 -45 E CA 60.180 -45 E CB 28.880 -45 E CG 36.180 -45 E N 119.820 -46 A H 8.190 -46 A HA 4.120 -46 A HB 1.430 -46 A C 180.350 -46 A CA 55.080 -46 A CB 18.180 -46 A N 119.720 -47 E H 7.680 -47 E HA 4.070 -47 E HB2 2.440 -47 E HB3 1.870 -47 E HG2 2.390 -47 E HG3 2.390 -47 E C 179.350 -47 E CA 59.080 -47 E CB 29.480 -47 E CG 37.580 -47 E N 118.020 -48 L H 8.250 -48 L HA 4.120 -48 L HB2 2.120 -48 L HB3 1.220 -48 L HD1 0.830 -48 L HD2 0.830 -48 L C 178.850 -48 L CA 58.080 -48 L CB 42.380 -48 L CG 26.080 -48 L CD1 23.580 -48 L N 118.720 -49 Q H 8.140 -49 Q HA 3.850 -49 Q HB2 2.200 -49 Q HB3 2.200 -49 Q HG2 2.480 -49 Q HG3 2.480 -49 Q C 178.450 -49 Q CA 58.680 -49 Q CB 28.080 -49 Q CG 34.280 -49 Q N 117.120 -50 D H 8.050 -50 D HA 4.470 -50 D HB2 2.890 -50 D HB3 2.670 -50 D C 178.950 -50 D CA 57.480 -50 D CB 40.380 -50 D N 119.820 -51 M H 8.170 -51 M HA 3.940 -51 M HB2 2.280 -51 M HB3 2.060 -51 M HG2 2.800 -51 M HG3 2.440 -51 M C 178.050 -51 M CA 59.680 -51 M CB 33.780 -51 M CG 32.680 -51 M N 119.420 -52 I H 7.800 -52 I HA 3.520 -52 I HB 1.990 -52 I HG12 1.650 -52 I HG2 1.110 -52 I C 178.050 -52 I CA 64.580 -52 I CB 36.880 -52 I CG1 29.280 -52 I CG2 16.580 -52 I CD1 12.280 -52 I N 116.520 -53 N H 8.500 -53 N HA 4.450 -53 N HB2 3.020 -53 N HB3 2.930 -53 N C 176.850 -53 N CA 55.980 -53 N CB 38.280 -53 N N 116.820 -54 E H 7.490 -54 E HA 4.090 -54 E HB2 2.140 -54 E HB3 2.140 -54 E HG2 2.360 -54 E HG3 2.360 -54 E C 177.050 -54 E CA 58.480 -54 E CB 29.780 -54 E CG 35.780 -54 E N 115.920 -55 V H 7.260 -55 V HA 4.270 -55 V HB 2.150 -55 V HG1 0.940 -55 V HG2 0.740 -55 V C 175.450 -55 V CA 61.180 -55 V CB 33.080 -55 V CG1 22.680 -55 V CG2 20.580 -55 V N 111.020 -56 D H 7.810 -56 D HA 4.520 -56 D HB2 2.740 -56 D HB3 2.490 -56 D C 175.750 -56 D CA 53.880 -56 D CB 40.880 -56 D N 120.020 -57 A H 8.160 -57 A HA 4.260 -57 A HB 1.550 -57 A C 178.650 -57 A CA 54.080 -57 A CB 19.880 -57 A N 130.620 -58 D H 8.280 -58 D HA 4.640 -58 D HB2 3.070 -58 D HB3 2.680 -58 D C 177.850 -58 D CA 52.880 -58 D N 113.520 -59 G H 7.610 -59 G HA2 3.940 -59 G HA3 3.810 -59 G C 175.050 -59 G CA 47.280 -59 G N 107.920 -60 N H 8.200 -60 N HA 4.630 -60 N HB2 3.320 -60 N HB3 2.700 -60 N C 176.750 -60 N CA 52.680 -60 N N 118.120 -61 G H 10.430 -61 G HA2 4.260 -61 G HA3 3.500 -61 G C 173.250 -61 G CA 45.680 -61 G N 112.120 -62 T H 7.680 -62 T HA 4.820 -62 T HB 4.020 -62 T HG2 1.120 -62 T C 173.550 -62 T CA 59.480 -62 T CB 72.080 -62 T CG2 22.680 -62 T N 107.720 -63 I H 8.640 -63 I HA 5.040 -63 I HB 2.020 -63 I HG12 1.620 -63 I HG13 1.620 -63 I HD1 0.910 -63 I C 175.450 -63 I CA 60.280 -63 I CB 39.680 -63 I CG1 27.280 -63 I CG2 18.380 -63 I CD1 13.380 -63 I N 122.420 -64 D H 9.130 -64 D HA 5.510 -64 D HB2 3.050 -64 D HB3 2.860 -64 D C 176.250 -64 D CA 52.380 -64 D CB 42.480 -64 D N 128.120 -65 F H 8.940 -65 F C 173.650 -65 F CA 63.080 -65 F CB 35.980 -66 P HA 3.870 -66 P HB2 2.250 -66 P HB3 1.910 -66 P C 179.750 -66 P CA 66.780 -66 P CB 30.480 -66 P CG 28.580 -67 E H 8.110 -67 E HA 4.050 -67 E HB2 2.670 -67 E HB3 2.090 -67 E HG2 2.950 -67 E HG3 2.410 -67 E C 179.350 -67 E CA 58.880 -67 E CB 29.480 -67 E CG 37.380 -67 E N 116.920 -68 F H 8.610 -68 F HA 3.970 -68 F HB2 3.490 -68 F HB3 3.160 -68 F C 176.450 -68 F CA 61.380 -68 F CB 40.480 -68 F N 122.720 -69 L H 8.820 -69 L HA 3.260 -69 L HB2 1.180 -69 L HB3 1.180 -69 L HD1 0.550 -69 L HD2 0.550 -69 L C 178.550 -69 L CA 57.980 -69 L CB 40.880 -69 L CG 24.880 -69 L CD1 21.780 -69 L N 119.320 -70 T H 7.790 -70 T HA 4.170 -70 T HB 3.700 -70 T HG2 1.170 -70 T C 176.150 -70 T CA 66.580 -70 T CB 68.080 -70 T CG2 21.780 -70 T N 114.220 -71 M H 7.460 -71 M HA 3.930 -71 M HB2 2.080 -71 M HB3 2.080 -71 M HG2 2.430 -71 M HG3 2.180 -71 M C 177.650 -71 M CA 58.680 -71 M CB 32.180 -71 M CG 31.580 -71 M N 119.420 -72 M H 7.860 -72 M HA 4.050 -72 M HB2 1.980 -72 M HB3 1.300 -72 M HG2 1.620 -72 M HG3 1.510 -72 M C 177.950 -72 M CA 55.480 -72 M CB 30.280 -72 M CG 32.180 -72 M N 115.120 -73 A H 8.060 -73 A HA 4.210 -73 A HB 1.310 -73 A C 177.950 -73 A CA 53.080 -73 A CB 18.680 -73 A N 120.320 -74 R H 7.190 -74 R HA 4.050 -74 R HB2 1.800 -74 R HB3 1.800 -74 R C 176.650 -74 R CA 57.380 -74 R CB 30.680 -75 K HA 4.320 -75 K HB2 1.790 -75 K HB3 1.790 -75 K HG2 1.470 -75 K HG3 1.470 -75 K HD2 1.670 -75 K HD3 1.670 -75 K HE2 3.010 -75 K HE3 3.010 -75 K C 176.450 -75 K CA 56.380 -75 K CB 32.480 -75 K CG 25.080 -75 K CD 28.880 -75 K CE 42.180 -76 M H 8.330 -76 M HA 4.630 -76 M HB2 2.150 -76 M HB3 2.000 -76 M HG2 2.560 -76 M HG3 2.560 -76 M C 176.450 -76 M CA 54.780 -76 M CB 33.280 -76 M CG 31.980 -76 M N 121.520 -77 K H 8.540 -77 K HA 4.370 -77 K HB2 1.840 -77 K HB3 1.930 -77 K HG2 1.540 -77 K HG3 1.540 -77 K HD2 1.770 -77 K HD3 1.770 -77 K C 178.050 -77 K CA 56.580 -77 K CB 33.080 -77 K CG 25.180 -77 K CD 29.380 -77 K CE 42.380 -77 K N 121.320 -78 D H 8.550 -78 D HA 4.570 -78 D C 177.150 -78 D CA 56.280 -79 T HA 4.250 -79 T HB 4.250 -79 T HG2 1.250 -79 T C 175.250 -79 T CA 63.480 -79 T CG2 22.080 -80 D H 7.630 -80 D HA 4.600 -80 D HB2 2.740 -80 D HB3 2.740 -80 D C 177.350 -80 D CA 55.680 -80 D CB 41.380 -80 D N 121.920 -81 S H 8.330 -81 S HA 4.150 -81 S HB2 3.950 -81 S HB3 3.950 -81 S C 176.550 -81 S CA 61.080 -81 S CB 62.380 -81 S N 115.520 -82 E H 8.260 -82 E HA 4.090 -82 E HB2 2.150 -82 E HB3 2.150 -82 E HG2 2.380 -82 E HG3 2.380 -82 E C 178.550 -82 E CA 59.380 -82 E CB 29.080 -82 E CG 36.480 -82 E N 120.420 -83 E H 7.940 -83 E HA 4.120 -83 E HB2 2.130 -83 E HB3 2.130 -83 E HG2 2.480 -83 E HG3 2.360 -83 E C 178.950 -83 E CA 59.280 -83 E CB 29.280 -83 E CG 36.480 -83 E N 117.920 -84 E H 7.960 -84 E HA 3.880 -84 E HB2 2.350 -84 E HB3 1.910 -84 E HG2 2.620 -84 E HG3 2.170 -84 E C 178.450 -84 E CA 59.480 -84 E CB 29.680 -84 E CG 37.080 -84 E N 116.920 -85 I H 7.700 -85 I HA 3.910 -85 I HB 2.290 -85 I HG12 1.840 -85 I HG13 1.150 -85 I HG2 1.150 -85 I C 178.050 -85 I CA 64.680 -85 I CB 36.780 -85 I CG1 29.280 -85 I CG2 19.380 -85 I CD1 12.580 -85 I N 118.820 -86 R H 8.570 -86 R HA 4.180 -86 R HB2 2.120 -86 R HB3 1.980 -86 R HG2 1.570 -86 R HG3 1.570 -86 R HD2 3.010 -86 R HD3 3.010 -86 R C 179.150 -86 R CA 60.180 -86 R CB 29.780 -86 R CG 27.280 -86 R CD 43.180 -86 R N 121.320 -87 E H 8.260 -87 E HA 4.250 -87 E HB2 2.180 -87 E HB3 2.180 -87 E HG2 2.550 -87 E HG3 2.550 -87 E C 179.350 -87 E CA 58.580 -87 E CB 28.880 -87 E CG 35.880 -87 E N 116.620 -88 A H 8.100 -88 A HA 3.900 -88 A HB 1.670 -88 A C 178.050 -88 A CA 55.480 -88 A CB 17.580 -88 A N 119.920 -89 F H 8.610 -89 F HA 3.340 -89 F HB2 3.120 -89 F HB3 2.970 -89 F C 176.250 -89 F CA 62.480 -89 F CB 38.780 -89 F N 117.620 -90 R H 7.830 -90 R HA 3.920 -90 R HB2 1.990 -90 R HB3 1.990 -90 R HG2 1.960 -90 R HG3 1.710 -90 R HD2 3.220 -90 R HD3 3.220 -90 R C 178.450 -90 R CA 59.080 -90 R CB 30.180 -90 R CG 27.780 -90 R CD 43.680 -90 R N 114.920 -91 V H 7.490 -91 V HA 3.590 -91 V HB 2.240 -91 V HG1 0.990 -91 V HG2 0.800 -91 V C 177.050 -91 V CA 65.480 -91 V CB 31.080 -91 V CG1 22.480 -91 V N 116.620 -92 F H 7.450 -92 F HA 4.240 -92 F HB2 2.710 -92 F HB3 2.710 -92 F C 176.550 -92 F CA 59.680 -92 F CB 39.980 -92 F N 115.620 -93 D H 7.810 -93 D HA 4.550 -93 D HB2 2.390 -93 D HB3 1.430 -93 D C 177.350 -93 D CA 52.280 -93 D CB 38.080 -93 D N 115.820 -94 K H 7.790 -94 K HA 3.960 -94 K HB2 1.890 -94 K HB3 1.890 -94 K HG2 1.530 -94 K HG3 1.530 -94 K HD2 1.670 -94 K HD3 1.670 -94 K HE2 2.910 -94 K HE3 2.910 -94 K C 178.150 -94 K CA 59.080 -94 K CB 32.580 -94 K CG 24.180 -94 K CD 28.280 -94 K CE 41.880 -94 K N 125.720 -95 D H 8.170 -95 D HA 4.580 -95 D HB2 3.100 -95 D HB3 2.670 -95 D C 177.550 -95 D CA 52.980 -95 D N 113.120 -96 G H 7.830 -96 G HA2 4.320 -96 G HA3 3.860 -96 G C 175.050 -96 G CA 47.180 -96 G N 108.520 -97 N H 8.330 -97 N HA 4.660 -97 N HB2 3.440 -97 N HB3 2.690 -97 N C 175.950 -97 N CA 52.680 -97 N N 118.620 -98 G H 10.700 -98 G HA2 4.800 -98 G HA3 3.460 -98 G C 172.450 -98 G CA 45.080 -98 G N 112.120 -99 Y H 7.640 -99 Y HA 5.070 -99 Y HB2 2.530 -99 Y HB3 2.530 -99 Y C 174.650 -99 Y CA 56.080 -99 Y CB 42.880 -99 Y N 115.020 -100 I H 10.090 -100 I HA 5.800 -100 I HB 1.820 -100 I HG12 1.160 -100 I HG13 1.160 -100 I HD1 0.320 -100 I C 175.550 -100 I CA 60.680 -100 I CB 38.780 -100 I CG1 27.180 -100 I CG2 17.980 -100 I CD1 15.380 -100 I N 126.320 -101 S H 9.020 -101 S HA 4.850 -101 S HB2 4.460 -101 S HB3 4.010 -101 S C 175.150 -101 S CA 55.880 -101 S CB 66.480 -101 S N 123.220 -102 A H 9.250 -102 A HA 3.940 -102 A HB 1.480 -102 A C 179.250 -102 A CA 55.980 -102 A CB 17.980 -102 A N 122.320 -103 A H 8.200 -103 A HA 4.060 -103 A HB 1.450 -103 A C 181.350 -103 A CA 55.180 -103 A CB 18.280 -103 A N 117.520 -104 E H 7.890 -104 E HA 4.030 -104 E HB2 2.570 -104 E HB3 2.570 -104 E HG2 2.580 -104 E HG3 2.380 -104 E C 178.950 -104 E CA 59.580 -104 E CB 29.180 -104 E CG 38.080 -104 E N 119.120 -105 L H 8.590 -105 L HA 4.100 -105 L HB2 1.930 -105 L HB3 1.560 -105 L HD1 0.850 -105 L C 178.450 -105 L CA 58.580 -105 L CB 41.980 -105 L CG 25.980 -105 L CD1 24.080 -105 L N 119.420 -106 R H 8.630 -106 R HA 3.820 -106 R HB2 1.980 -106 R HB3 1.980 -106 R HG2 1.710 -106 R HG3 1.710 -106 R HD2 3.260 -106 R HD3 3.260 -106 R C 178.750 -106 R CA 60.080 -106 R CB 30.580 -106 R CG 28.280 -106 R CD 43.780 -106 R N 116.820 -107 H H 8.040 -107 H HA 4.330 -107 H HB2 3.320 -107 H HB3 3.320 -107 H C 177.850 -107 H CA 59.980 -107 H CB 30.680 -107 H N 118.420 -108 V H 8.200 -108 V HA 3.470 -108 V HB 1.910 -108 V HG1 0.910 -108 V HG2 0.890 -108 V C 178.050 -108 V CA 66.780 -108 V CB 30.980 -108 V CG1 23.780 -108 V CG2 20.580 -108 V N 118.120 -109 M H 8.300 -109 M HA 4.260 -109 M HB2 2.320 -109 M HB3 2.010 -109 M HG2 2.840 -109 M HG3 2.670 -109 M C 178.950 -109 M CA 57.880 -109 M CB 30.580 -109 M CG 33.880 -109 M N 114.820 -110 T H 8.080 -110 T HA 4.270 -110 T HB 4.010 -110 T HG2 1.230 -110 T C 178.050 -110 T CA 66.780 -110 T CB 68.280 -110 T CG2 21.580 -110 T N 114.620 -111 N H 7.650 -111 N HA 4.510 -111 N HB2 2.700 -111 N HB3 2.700 -111 N C 175.650 -111 N CA 55.980 -111 N CB 38.180 -111 N N 121.420 -112 L H 7.810 -112 L HA 4.380 -112 L HB2 1.870 -112 L HB3 1.740 -112 L HD1 0.780 -112 L C 176.550 -112 L CA 54.580 -112 L CG 25.780 -112 L CD1 23.680 -112 L N 117.620 -113 G H 7.830 -113 G HA2 3.760 -113 G HA3 3.760 -113 G C 174.050 -113 G CA 45.980 -113 G N 106.820 -114 E H 7.870 -114 E HA 4.390 -114 E HB2 1.900 -114 E HB3 1.640 -114 E HG2 2.080 -114 E C 174.850 -114 E CA 60.180 -114 E CB 30.480 -114 E CG 35.580 -114 E N 118.520 -115 K H 8.560 -115 K HA 4.340 -115 K HB2 1.750 -115 K HB3 1.670 -115 K HG2 1.330 -115 K HG3 1.330 -115 K HD2 1.660 -115 K HD3 1.660 -115 K HE2 2.980 -115 K HE3 2.980 -115 K C 175.350 -115 K CA 55.580 -115 K CB 31.580 -115 K CG 24.680 -115 K CD 29.280 -115 K CE 42.280 -115 K N 124.020 -116 L H 8.090 -116 L HA 4.790 -116 L HB2 1.530 -116 L HB3 1.530 -116 L HD1 0.780 -116 L C 177.950 -116 L CA 53.980 -116 L CB 44.480 -116 L CG 26.880 -116 L CD1 24.080 -116 L N 124.720 -117 T H 9.200 -117 T HA 4.760 -117 T HB 4.470 -117 T HG2 1.340 -117 T C 175.150 -117 T CA 60.780 -117 T CB 70.780 -117 T CG2 21.980 -117 T N 113.920 -118 D H 8.830 -118 D HA 4.230 -118 D HB2 2.750 -118 D HB3 2.620 -118 D C 178.550 -118 D CA 57.980 -118 D CB 39.680 -118 D N 120.320 -119 E H 8.610 -119 E HA 4.110 -119 E HB2 2.060 -119 E HB3 1.980 -119 E HG2 2.370 -119 E HG3 2.370 -119 E C 179.050 -119 E CA 59.880 -119 E CB 29.080 -119 E CG 36.780 -119 E N 118.320 -120 E H 7.780 -120 E HA 4.020 -120 E HB2 2.420 -120 E HB3 1.890 -120 E HG2 2.210 -120 E HG3 2.210 -120 E C 179.850 -120 E CA 59.280 -120 E CB 30.480 -120 E CG 38.080 -120 E N 119.620 -121 V H 8.100 -121 V HA 3.540 -121 V HB 2.230 -121 V HG1 0.990 -121 V HG2 0.990 -121 V C 177.050 -121 V CA 67.080 -121 V CB 30.980 -121 V CG1 24.280 -121 V CG2 21.980 -121 V N 120.120 -122 D H 8.030 -122 D HA 4.340 -122 D HB2 2.780 -122 D HB3 2.650 -122 D C 178.950 -122 D CA 57.680 -122 D CB 40.680 -122 D N 118.620 -123 E H 8.120 -123 E HA 3.980 -123 E HB2 2.110 -123 E HB3 2.110 -123 E HG2 2.310 -123 E HG3 2.310 -123 E C 177.950 -123 E CA 59.380 -123 E CB 29.580 -123 E CG 36.180 -123 E N 118.420 -124 M H 7.800 -124 M HA 4.080 -124 M HB2 2.250 -124 M HB3 2.250 -124 M HG2 2.690 -124 M HG3 2.430 -124 M C 178.850 -124 M CA 59.280 -124 M CB 32.780 -124 M CG 32.480 -124 M N 118.520 -125 I H 8.000 -125 I HA 3.470 -125 I HB 2.110 -125 I HG12 1.570 -125 I HG13 1.210 -125 I C 177.150 -125 I CA 64.280 -125 I CB 36.380 -125 I CG1 28.580 -125 I CG2 16.380 -125 I CD1 11.180 -125 I N 117.320 -126 R H 8.370 -126 R HA 4.040 -126 R HB2 1.920 -126 R HB3 1.920 -126 R HG2 1.830 -126 R HG3 1.660 -126 R HD2 3.220 -126 R HD3 3.220 -126 R C 179.250 -126 R CA 59.780 -126 R CB 30.080 -126 R CG 27.980 -126 R CD 43.580 -126 R N 117.520 -127 E H 7.940 -127 E HA 4.010 -127 E HB2 2.060 -127 E HB3 2.060 -127 E HG2 2.440 -127 E HG3 2.280 -127 E C 177.150 -127 E CA 58.580 -127 E CB 29.680 -127 E CG 36.480 -127 E N 115.520 -128 A H 7.360 -128 A HA 4.450 -128 A HB 1.410 -128 A C 177.750 -128 A CA 52.080 -128 A CB 20.680 -128 A N 118.220 -129 D H 7.960 -129 D HA 4.510 -129 D HB2 2.870 -129 D HB3 2.530 -129 D C 175.950 -129 D CA 54.280 -129 D CB 40.380 -129 D N 116.820 -130 I H 8.460 -130 I HA 3.940 -130 I HB 2.010 -130 I HG12 1.710 -130 I HG13 1.340 -130 I C 177.750 -130 I CA 63.280 -130 I CB 38.480 -130 I CG1 27.980 -130 I CG2 17.380 -130 I CD1 12.480 -130 I N 127.220 -131 D H 8.290 -131 D HA 4.570 -131 D HB2 3.090 -131 D HB3 2.660 -131 D C 178.250 -131 D CA 53.880 -131 D N 116.020 -132 G H 7.590 -132 G HA2 4.000 -132 G HA3 3.820 -132 G C 175.250 -132 G CA 47.480 -132 G N 107.720 -133 D H 8.340 -133 D HA 4.490 -133 D HB2 2.960 -133 D HB3 2.510 -133 D C 177.550 -133 D CA 53.680 -133 D N 120.020 -134 G H 10.330 -134 G HA2 4.050 -134 G HA3 3.430 -134 G C 172.750 -134 G CA 45.780 -134 G N 112.020 -135 Q H 8.010 -135 Q HA 4.860 -135 Q HB2 2.020 -135 Q HB3 1.710 -135 Q HG2 1.960 -135 Q HG3 1.960 -135 Q C 174.750 -135 Q CA 53.180 -135 Q CB 32.180 -135 Q CG 32.680 -135 Q N 114.620 -136 V H 9.090 -136 V HA 5.180 -136 V HB 2.300 -136 V HG1 1.280 -136 V HG2 0.910 -136 V C 175.750 -136 V CA 61.680 -136 V CB 33.480 -136 V CG1 22.180 -136 V N 124.520 -137 N H 9.630 -137 N HA 5.300 -137 N HB2 3.270 -137 N HB3 3.270 -137 N C 174.850 -137 N CA 51.180 -137 N CB 38.080 -137 N N 128.320 -138 Y H 8.440 -138 Y HA 3.390 -138 Y HB2 2.400 -138 Y HB3 2.060 -138 Y C 176.050 -138 Y CA 62.680 -138 Y CB 37.680 -138 Y N 117.820 -139 E H 8.090 -139 E HA 3.630 -139 E HB2 2.090 -139 E HB3 1.980 -139 E HG2 2.340 -139 E HG3 2.340 -139 E C 180.350 -139 E CA 60.280 -139 E CB 28.780 -139 E CG 37.080 -139 E N 117.820 -140 E H 8.780 -140 E HA 4.010 -140 E HB2 2.590 -140 E HB3 2.270 -140 E HG2 2.880 -140 E HG3 2.470 -140 E C 179.350 -140 E CA 58.580 -140 E CB 29.380 -140 E CG 37.180 -140 E N 119.020 -141 F H 8.840 -141 F HA 4.030 -141 F HB2 3.360 -141 F HB3 3.240 -141 F C 176.850 -141 F CA 61.780 -141 F CB 40.080 -141 F N 124.020 -142 V H 8.680 -142 V HA 3.190 -142 V HB 1.870 -142 V HG1 0.740 -142 V HG2 0.510 -142 V C 179.650 -142 V CA 67.180 -142 V CB 31.280 -142 V CG1 21.380 -142 V CG2 22.980 -142 V N 118.720 -143 Q H 7.740 -143 Q HA 3.910 -143 Q HB2 2.130 -143 Q HB3 2.130 -143 Q HG2 2.420 -143 Q HG3 2.420 -143 Q C 178.150 -143 Q CA 59.280 -143 Q CB 27.780 -143 Q CG 34.080 -143 Q N 118.820 -144 M H 7.960 -144 M HA 4.130 -144 M HB2 2.100 -144 M HB3 2.100 -144 M HG2 2.540 -144 M HG3 2.360 -144 M C 178.050 -144 M CA 58.380 -144 M CB 32.480 -144 M CG 31.980 -144 M N 118.720 -145 M H 7.770 -145 M HA 4.460 -145 M HB2 1.890 -145 M HB3 1.890 -145 M HG2 1.810 -145 M HG3 1.810 -145 M C 177.350 -145 M CA 54.580 -145 M CB 31.080 -145 M CG 31.980 -145 M N 114.220 -146 T H 7.700 -146 T HA 4.370 -146 T HB 4.280 -146 T HG2 1.160 -146 T C 174.150 -146 T CA 62.180 -146 T CB 70.280 -146 T CG2 21.280 -146 T N 110.220 -147 A H 7.700 -147 A HA 4.290 -147 A HB 1.420 -147 A C 176.750 -147 A CA 52.980 -147 A CB 19.080 -147 A N 126.320 -148 K H 7.960 -148 K HA 4.070 -148 K HG2 1.400 -148 K HG3 1.010 -148 K HD2 1.680 -148 K HD3 1.680 -148 K HE2 3.220 -148 K HE3 3.220 - -S2 -6 0.917490577195 E -28 0.877782812335 T -71 0.896603060054 M -82 0.885077231067 E -83 0.889036370169 E -102 0.879279083477 A -119 0.906862485075 E -139 0.941582505259 E -144 0.871146404712 M - -pH -6.50 diff --git a/train_model/shifts/R160_bmr6455.tab b/train_model/shifts/R160_bmr6455.tab deleted file mode 100644 index 2f0cb52..0000000 --- a/train_model/shifts/R160_bmr6455.tab +++ /dev/null @@ -1,485 +0,0 @@ -DATA SEQUENCE TTCCPSIVARSNFNVCRLPGTPEALCATYTGCIIIPGATCPGDYAN - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 T CA 61.740 -1 T CB 69.220 -1 T CG2 21.680 -1 T C 170.430 -1 T HA 4.440 -1 T HB 4.220 -1 T HG2 1.190 -2 T CA 61.550 -2 T CB 70.380 -2 T CG2 22.500 -2 T C 174.420 -2 T H 8.770 -2 T HA 5.200 -2 T HB 3.760 -2 T HG2 0.780 -2 T N 120.940 -3 C CA 54.120 -3 C CB 41.820 -3 C C 174.370 -3 C H 9.150 -3 C HA 5.000 -3 C HB3 2.580 -3 C HB2 4.650 -3 C N 124.810 -4 C CA 53.790 -4 C CB 45.220 -4 C C 173.460 -4 C H 9.060 -4 C HA 5.490 -4 C HB2 2.940 -4 C N 121.950 -5 P CA 64.240 -5 P CB 31.970 -5 P CG 26.880 -5 P CD 51.550 -5 P C 174.840 -5 P HA 4.590 -5 P HB3 1.720 -5 P HB2 2.020 -5 P HG2 2.270 -5 P HD2 3.840 -5 P HD3 4.070 -6 S CA 56.850 -6 S CB 66.650 -6 S C 174.820 -6 S H 7.040 -6 S HA 4.830 -6 S HB3 4.060 -6 S HB2 4.360 -6 S N 109.280 -7 I CA 64.300 -7 I CB 38.350 -7 I CG1 28.990 -7 I CD1 13.940 -7 I CG2 17.730 -7 I C 178.110 -7 I H 9.240 -7 I HA 4.150 -7 I HB 2.020 -7 I HG13 1.360 -7 I HG12 1.750 -7 I HD1 1.020 -7 I HG2 1.060 -7 I N 121.360 -8 V CA 66.470 -8 V CB 32.210 -8 V CG2 21.320 -8 V CG1 23.150 -8 V C 177.470 -8 V H 7.710 -8 V HA 3.810 -8 V HB 2.080 -8 V HG2 1.040 -8 V HG1 1.120 -8 V N 121.560 -9 A CA 55.810 -9 A CB 19.810 -9 A C 179.380 -9 A H 8.110 -9 A HA 4.530 -9 A HB 1.740 -9 A N 122.760 -10 R CA 57.750 -10 R CB 28.020 -10 R CG 25.230 -10 R CD 40.580 -10 R C 178.000 -10 R H 7.840 -10 R HA 4.620 -10 R HB3 2.090 -10 R HB2 2.190 -10 R HG3 2.050 -10 R HG2 1.800 -10 R HD2 3.460 -10 R HE 9.720 -10 R HH11 6.650 -10 R N 115.990 -11 S CA 62.460 -11 S CB 62.840 -11 S C 176.980 -11 S H 8.460 -11 S HA 4.430 -11 S HB2 4.120 -11 S N 115.310 -12 N CA 56.170 -12 N CB 38.260 -12 N C 178.040 -12 N H 8.590 -12 N HA 4.580 -12 N HB3 2.750 -12 N HB2 3.220 -12 N HD21 7.600 -12 N HD22 6.760 -12 N N 118.970 -12 N ND2 108.800 -13 F CA 63.500 -13 F CB 39.070 -13 F C 176.800 -13 F H 9.350 -13 F HA 3.990 -13 F HB3 3.580 -13 F HB2 3.850 -13 F HD1 7.240 -13 F HE1 7.460 -13 F N 124.660 -14 N CA 55.970 -14 N CB 37.660 -14 N C 178.720 -14 N H 8.830 -14 N HA 4.450 -14 N HB3 2.810 -14 N HB2 3.340 -14 N HD21 7.820 -14 N HD22 7.100 -14 N N 118.580 -14 N ND2 108.100 -15 V CA 67.030 -15 V CB 31.860 -15 V CG2 21.970 -15 V CG1 23.670 -15 V C 177.660 -15 V H 8.260 -15 V HA 3.740 -15 V HB 2.270 -15 V HG2 1.030 -15 V HG1 1.210 -15 V N 119.290 -16 C CA 59.120 -16 C CB 38.290 -16 C C 175.670 -16 C H 8.200 -16 C HA 4.130 -16 C HB3 3.240 -16 C HB2 3.560 -16 C N 118.240 -17 R CA 56.560 -17 R CB 30.020 -17 R CG 27.360 -17 R CD 42.340 -17 R C 178.990 -17 R H 7.850 -17 R HA 4.090 -17 R HB3 1.730 -17 R HB2 1.890 -17 R HG2 1.320 -17 R HD3 2.660 -17 R HD2 3.340 -17 R HE 7.560 -17 R N 115.780 -18 L CA 60.220 -18 L CB 39.420 -18 L H 7.670 -18 L HA 4.260 -18 L HB3 1.700 -18 L HB2 2.110 -18 L HD1 1.050 -18 L HD2 0.960 -18 L N 121.830 -19 P CA 64.160 -19 P CB 31.720 -19 P CG 27.840 -19 P CD 50.110 -19 P C 176.530 -19 P HA 4.710 -19 P HB3 2.020 -19 P HB2 2.290 -19 P HG2 2.030 -19 P HD2 3.710 -19 P HD3 4.100 -20 G CA 44.630 -20 G C 173.470 -20 G H 8.270 -20 G HA3 3.600 -20 G HA2 4.370 -20 G N 104.310 -21 T CA 60.920 -21 T CG2 23.220 -21 T H 7.000 -21 T HA 4.180 -21 T HB 4.120 -21 T HG2 1.370 -21 T N 117.610 -22 P CA 64.030 -22 P CB 33.040 -22 P CG 27.980 -22 P CD 51.440 -22 P C 177.490 -22 P HA 4.430 -22 P HB3 1.960 -22 P HB2 2.690 -22 P HG2 2.220 -22 P HD2 3.710 -22 P HD3 4.160 -23 E CA 61.490 -23 E CB 30.260 -23 E CG 36.760 -23 E C 178.340 -23 E H 9.310 -23 E HA 3.730 -23 E HB2 2.230 -23 E HG3 2.410 -23 E HG2 2.550 -23 E N 124.500 -24 A CA 55.720 -24 A CB 18.520 -24 A C 180.330 -24 A H 9.510 -24 A HA 4.140 -24 A HB 1.500 -24 A N 118.620 -25 L CA 57.480 -25 L CB 41.900 -25 L CG 27.830 -25 L CD1 24.520 -25 L C 178.340 -25 L H 7.080 -25 L HA 4.210 -25 L HB3 1.710 -25 L HB2 1.760 -25 L HG 1.620 -25 L HD1 1.000 -25 L HD2 0.940 -25 L N 116.930 -26 C CA 56.990 -26 C CB 38.260 -26 C C 178.460 -26 C H 7.890 -26 C HA 4.650 -26 C HB3 2.540 -26 C HB2 2.820 -26 C N 115.210 -27 A CA 56.640 -27 A CB 17.500 -27 A C 177.920 -27 A H 9.410 -27 A HA 4.090 -27 A HB 1.550 -27 A N 124.440 -28 T CA 67.210 -28 T CB 68.950 -28 T CG2 21.850 -28 T C 176.540 -28 T H 7.620 -28 T HA 4.070 -28 T HB 4.380 -28 T HG2 1.240 -28 T N 113.650 -29 Y CA 59.860 -29 Y CB 39.340 -29 Y C 176.260 -29 Y H 7.970 -29 Y HA 4.560 -29 Y HB3 3.150 -29 Y HB2 3.300 -29 Y HD1 7.210 -29 Y N 115.810 -30 T CA 62.320 -30 T CB 72.290 -30 T CG2 22.050 -30 T C 175.950 -30 T H 7.660 -30 T HA 4.670 -30 T HB 4.700 -30 T HG2 1.460 -30 T N 102.840 -31 G CA 45.690 -31 G C 175.400 -31 G H 8.050 -31 G HA3 3.990 -31 G HA2 4.430 -31 G N 107.780 -32 C CA 58.830 -32 C CB 48.210 -32 C C 171.660 -32 C H 7.840 -32 C HA 5.220 -32 C HB3 2.580 -32 C HB2 2.930 -32 C N 116.530 -33 I CA 59.710 -33 I CB 41.910 -33 I CG1 26.140 -33 I CD1 13.080 -33 I CG2 17.340 -33 I C 174.410 -33 I H 9.060 -33 I HA 4.800 -33 I HB 1.650 -33 I HG13 0.820 -33 I HG12 1.120 -33 I HD1 0.160 -33 I HG2 0.620 -33 I N 112.190 -34 I CA 60.220 -34 I CB 39.110 -34 I CG1 27.390 -34 I CD1 13.890 -34 I CG2 17.640 -34 I C 175.580 -34 I H 8.160 -34 I HA 4.820 -34 I HB 1.680 -34 I HG13 1.160 -34 I HG12 1.370 -34 I HD1 0.850 -34 I HG2 0.820 -34 I N 121.950 -35 I CA 57.270 -35 I CB 39.320 -35 I CG1 25.320 -35 I CD1 14.720 -35 I CG2 17.220 -35 I H 8.620 -35 I HA 5.030 -35 I HB 2.080 -35 I HG13 1.010 -35 I HG12 1.510 -35 I HD1 0.790 -35 I HG2 0.850 -35 I N 118.940 -36 P CA 63.350 -36 P CB 31.930 -36 P CG 27.440 -36 P CD 50.480 -36 P C 177.670 -36 P HA 4.660 -36 P HB3 2.040 -36 P HB2 2.280 -36 P HD2 3.850 -37 G CA 44.630 -37 G C 173.290 -37 G H 7.920 -37 G HA3 4.100 -37 G HA2 4.140 -37 G N 105.670 -38 A CA 52.760 -38 A CB 20.990 -38 A C 176.960 -38 A H 8.470 -38 A HA 4.460 -38 A HB 1.480 -38 A N 119.040 -39 T CA 61.050 -39 T CB 70.650 -39 T CG2 22.160 -39 T C 173.880 -39 T H 7.720 -39 T HA 4.560 -39 T HB 4.000 -39 T HG2 1.230 -39 T N 110.740 -40 C CA 54.030 -40 C CB 40.540 -40 C C 172.900 -40 C H 8.810 -40 C HA 4.910 -40 C HB2 2.670 -40 C HB3 3.490 -40 C N 123.650 -41 P CA 62.500 -41 P CB 32.440 -41 P CG 27.770 -41 P CD 49.890 -41 P C 178.470 -41 P HA 4.650 -41 P HB3 2.320 -41 P HB2 2.490 -41 P HG2 2.070 -41 P HD2 3.850 -42 G CA 47.700 -42 G C 174.080 -42 G H 8.860 -42 G HA3 3.880 -42 G HA2 3.920 -42 G N 106.730 -43 D CA 53.610 -43 D CB 37.710 -43 D C 174.650 -43 D H 8.680 -43 D HA 4.660 -43 D HB3 2.830 -43 D HB2 2.970 -43 D N 113.180 -44 Y CA 57.060 -44 Y CB 39.720 -44 Y C 174.510 -44 Y H 8.120 -44 Y HA 4.500 -44 Y HB3 2.440 -44 Y HB2 2.950 -44 Y HD1 6.890 -44 Y N 121.220 -45 A CA 52.160 -45 A CB 19.300 -45 A C 176.690 -45 A H 7.660 -45 A HA 4.470 -45 A HB 1.410 -45 A N 120.250 -46 N CA 54.540 -46 N CB 42.660 -46 N H 8.140 -46 N HA 4.740 -46 N HB3 1.950 -46 N HB2 2.600 -46 N HD21 6.990 -46 N HD22 6.730 -46 N N 120.440 -46 N ND2 109.690 - -S2 -1 0.870520594784 T -2 0.883419279927 T -3 0.900229981675 C -4 0.901321661641 C -5 0.877331832532 P -6 0.865112663347 S -7 0.859026871399 I -8 0.868530117185 V -9 0.867374500639 A -10 0.864281713325 R -11 0.872965081602 S -12 0.885895584186 N -13 0.901409727646 F -14 0.896019633429 N -15 0.884294690211 V -16 0.880069511819 C -17 0.878191013264 R -18 0.872784049457 L -19 0.828316638113 P -20 0.788216822546 G -21 0.791275696701 T -22 0.831008551482 P -23 0.885696088122 E -24 0.894325952693 A -25 0.889440787676 L -26 0.888097825706 C -27 0.879967938426 A -28 0.873007546122 T -29 0.840752625634 Y -30 0.842166160934 T -31 0.854203443921 G -32 0.887141028788 C -33 0.891982781583 I -34 0.863878869513 I -35 0.819436527888 I -36 0.747751655819 P -37 0.699324607288 G -38 0.701183954102 A -39 0.739568997465 T -40 0.78779464674 C -41 0.75803691503 P -42 0.715630467145 G -43 0.666947838567 D -44 0.644519346522 Y -45 0.623883966347 A -46 0.615442257601 N - -pH -5.00 diff --git a/train_model/shifts/R161_bmr6504.tab b/train_model/shifts/R161_bmr6504.tab deleted file mode 100644 index a9fc906..0000000 --- a/train_model/shifts/R161_bmr6504.tab +++ /dev/null @@ -1,491 +0,0 @@ -DATA SEQUENCE TTCCPSIVARSNFNVCRLPGTPEALCATYTGCIIIPGATCPGDYAN - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 T C 170.140 -1 T CA 62.070 -1 T CB 69.080 -1 T CG2 21.790 -1 T HA 3.850 -1 T HB 4.020 -1 T HG2 1.090 -2 T C 173.980 -2 T CA 61.600 -2 T CB 69.750 -2 T CG2 22.010 -2 T HA 4.990 -2 T HB 3.690 -2 T HG2 0.510 -2 T H 8.960 -2 T N 122.430 -3 C C 173.920 -3 C CA 54.180 -3 C CB 41.640 -3 C HA 4.870 -3 C HB2 4.390 -3 C HB3 2.470 -3 C H 9.180 -3 C N 125.700 -4 C CA 53.580 -4 C CB 45.560 -4 C HA 5.390 -4 C HB2 2.810 -4 C H 8.670 -4 C N 121.140 -5 P C 174.880 -5 P CA 64.350 -5 P CB 31.800 -5 P CD 51.630 -5 P HA 4.560 -5 P HB2 2.010 -5 P HB3 1.690 -5 P HD2 3.940 -5 P HD3 3.740 -6 S C 174.120 -6 S CA 56.600 -6 S CB 66.400 -6 S HA 4.670 -6 S HB2 4.200 -6 S HB3 3.920 -6 S H 6.940 -6 S N 110.010 -7 I C 178.550 -7 I CA 64.660 -7 I CB 38.160 -7 I CD1 13.450 -7 I CG1 28.680 -7 I CG2 17.490 -7 I HA 3.910 -7 I HB 1.870 -7 I HD1 0.940 -7 I HG12 1.600 -7 I HG13 1.250 -7 I HG2 0.970 -7 I H 8.910 -7 I N 121.120 -8 V C 177.350 -8 V CA 66.110 -8 V CB 32.070 -8 V CG1 22.950 -8 V CG2 20.950 -8 V HA 3.820 -8 V HB 1.960 -8 V HG1 1.060 -8 V HG2 0.960 -8 V H 7.760 -8 V N 121.320 -9 A C 179.430 -9 A CA 55.640 -9 A CB 19.720 -9 A HA 4.380 -9 A HB 1.570 -9 A H 8.060 -9 A N 122.270 -10 R C 177.810 -10 R CA 57.610 -10 R CB 27.900 -10 R CD 40.580 -10 R HA 4.480 -10 R HB2 1.910 -10 R HB3 2.130 -10 R HD2 3.360 -10 R HD3 3.250 -10 R HE 9.010 -10 R HG2 1.720 -10 R H 7.620 -10 R N 115.480 -10 R NE 84.210 -11 S C 177.400 -11 S CA 62.300 -11 S CB 62.720 -11 S HA 4.340 -11 S HB2 4.070 -11 S H 8.380 -11 S N 115.180 -12 N C 177.410 -12 N CA 55.860 -12 N CB 37.750 -12 N HA 4.450 -12 N HB2 3.120 -12 N HB3 2.590 -12 N HD21 7.580 -12 N HD22 6.670 -12 N H 8.680 -12 N N 119.490 -12 N ND2 109.150 -13 F C 176.600 -13 F CA 63.500 -13 F CB 38.950 -13 F HA 3.800 -13 F HB2 3.690 -13 F HB3 3.460 -13 F HD1 6.980 -13 F HD2 7.140 -13 F HE1 7.210 -13 F HE2 7.390 -13 F H 9.180 -13 F N 123.790 -14 N C 179.150 -14 N CA 55.700 -14 N CB 37.760 -14 N HA 4.390 -14 N HB2 3.150 -14 N HB3 2.820 -14 N HD21 7.820 -14 N HD22 6.970 -14 N H 8.670 -14 N N 117.190 -14 N ND2 111.060 -15 V C 177.060 -15 V CA 66.880 -15 V CB 31.730 -15 V CG1 23.410 -15 V CG2 22.330 -15 V HA 3.710 -15 V HB 2.180 -15 V HG1 1.140 -15 V HG2 0.960 -15 V H 8.120 -15 V N 120.540 -16 C C 175.160 -16 C CA 59.660 -16 C CB 38.700 -16 C HA 3.870 -16 C HB2 3.440 -16 C HB3 3.000 -16 C H 8.070 -16 C N 116.650 -17 R C 179.110 -17 R CA 56.390 -17 R CB 29.700 -17 R CD 41.880 -17 R CG 26.920 -17 R HA 3.940 -17 R HB2 1.760 -17 R HB3 1.650 -17 R HD2 3.250 -17 R HD3 2.550 -17 R HE 7.340 -17 R HG2 1.170 -17 R H 7.750 -17 R N 114.320 -17 R NE 84.660 -18 L CA 60.210 -18 L CB 40.120 -18 L CD1 25.840 -18 L CD2 23.900 -18 L CG 26.140 -18 L HA 4.200 -18 L HB2 2.110 -18 L HB3 1.570 -18 L HD1 1.020 -18 L HD2 0.940 -18 L HG 2.060 -18 L H 7.710 -18 L N 122.820 -19 P C 175.070 -19 P CA 64.190 -19 P CB 31.620 -19 P CD 49.570 -19 P CG 27.500 -19 P HA 4.610 -19 P HB2 2.050 -19 P HD2 4.080 -19 P HD3 3.590 -19 P HG2 1.780 -20 G C 173.170 -20 G CA 44.560 -20 G HA2 4.340 -20 G HA3 3.500 -20 G H 7.930 -20 G N 102.420 -21 T CA 60.620 -21 T CB 69.460 -21 T CG2 23.920 -21 T HA 3.850 -21 T HB 3.900 -21 T HG2 1.190 -21 T H 7.110 -21 T N 115.870 -22 P C 177.120 -22 P CA 63.970 -22 P CB 32.680 -22 P CD 51.080 -22 P CG 27.920 -22 P HA 4.310 -22 P HB2 2.590 -22 P HB3 1.850 -22 P HD2 3.960 -22 P HD3 3.530 -22 P HG2 2.200 -22 P HG3 2.130 -23 E C 177.990 -23 E CA 61.320 -23 E CB 30.200 -23 E CG 37.010 -23 E HA 3.580 -23 E HB2 2.110 -23 E HG2 2.390 -23 E HG3 2.280 -23 E H 9.130 -23 E N 124.180 -24 A C 180.670 -24 A CA 55.460 -24 A CB 18.530 -24 A HA 4.080 -24 A HB 1.430 -24 A H 9.280 -24 A N 118.720 -25 L C 178.430 -25 L CA 57.490 -25 L CB 42.020 -25 L CD1 25.000 -25 L CD2 24.440 -25 L CG 27.460 -25 L HA 4.220 -25 L HB2 1.640 -25 L HB3 1.730 -25 L HD1 0.970 -25 L HD2 0.890 -25 L HG 1.640 -25 L H 6.930 -25 L N 116.690 -26 C C 178.540 -26 C CA 56.780 -26 C CB 38.320 -26 C HA 4.540 -26 C HB2 2.620 -26 C HB3 2.440 -26 C H 7.680 -26 C N 114.320 -27 A C 177.600 -27 A CA 56.940 -27 A CB 17.220 -27 A HA 3.960 -27 A HB 1.460 -27 A H 9.340 -27 A N 124.810 -28 T C 177.060 -28 T CA 66.930 -28 T CB 68.930 -28 T CG2 21.810 -28 T HA 3.960 -28 T HB 4.240 -28 T HG2 1.110 -28 T H 7.730 -28 T N 113.370 -29 Y C 175.920 -29 Y CA 61.460 -29 Y CB 39.360 -29 Y HA 4.340 -29 Y HB2 3.150 -29 Y HB3 2.980 -29 Y HD1 6.980 -29 Y HD2 7.160 -29 Y H 7.950 -29 Y N 116.300 -30 T C 176.450 -30 T CA 62.740 -30 T CB 72.060 -30 T CG2 22.040 -30 T HA 4.500 -30 T HB 4.680 -30 T HG2 1.380 -30 T H 7.660 -30 T N 103.080 -31 G C 175.450 -31 G CA 45.520 -31 G HA2 4.380 -31 G HA3 3.930 -31 G H 8.090 -31 G N 108.030 -32 C C 171.490 -32 C CA 59.230 -32 C CB 47.870 -32 C HA 5.090 -32 C HB2 2.830 -32 C HB3 2.490 -32 C H 7.700 -32 C N 116.070 -33 I C 173.910 -33 I CA 59.930 -33 I CB 41.820 -33 I CD1 12.830 -33 I CG1 25.860 -33 I CG2 17.030 -33 I HA 4.630 -33 I HB 1.520 -33 I HD1 -0.020 -33 I HG12 0.870 -33 I HG13 0.470 -33 I HG2 0.470 -33 I H 9.020 -33 I N 112.730 -34 I C 176.750 -34 I CA 60.100 -34 I CB 38.450 -34 I CD1 13.250 -34 I CG1 27.300 -34 I CG2 17.370 -34 I HA 4.720 -34 I HB 1.630 -34 I HD1 0.710 -34 I HG12 1.200 -34 I HG13 1.090 -34 I HG2 0.690 -34 I H 8.330 -34 I N 121.430 -35 I CA 57.700 -35 I CB 39.530 -35 I CD1 14.980 -35 I CG1 25.940 -35 I CG2 17.670 -35 I HA 4.920 -35 I HB 1.990 -35 I HD1 0.590 -35 I HG12 1.410 -35 I HG13 0.840 -35 I HG2 0.710 -35 I H 8.760 -35 I N 120.650 -36 P C 179.000 -36 P CA 63.500 -36 P CB 32.170 -36 P CD 50.620 -36 P HA 4.540 -36 P HB2 2.230 -36 P HB3 1.980 -36 P HD2 3.790 -36 P HD3 3.710 -37 G C 173.020 -37 G CA 44.500 -37 G HA2 4.180 -37 G HA3 3.810 -37 G H 7.600 -37 G N 106.550 -38 A C 177.900 -38 A CA 53.230 -38 A CB 20.600 -38 A HA 4.280 -38 A HB 1.400 -38 A H 8.280 -38 A N 118.320 -39 T C 173.980 -39 T CA 61.080 -39 T CB 70.220 -39 T CG2 21.950 -39 T HA 4.430 -39 T HB 3.900 -39 T HG2 1.150 -39 T H 7.710 -39 T N 111.550 -40 C CA 54.700 -40 C CB 39.800 -40 C HA 4.690 -40 C HB2 3.360 -40 C HB3 2.640 -40 C H 9.040 -40 C N 125.970 -41 P C 178.270 -41 P CA 62.610 -41 P CB 32.570 -41 P CD 50.050 -41 P HA 4.570 -41 P HB2 2.430 -41 P HB3 2.220 -41 P HD2 3.790 -41 P HD3 3.520 -41 P HG2 1.950 -42 G C 174.590 -42 G CA 47.480 -42 G HA2 3.880 -42 G HA3 3.770 -42 G H 8.710 -42 G N 106.820 -43 D C 175.490 -43 D CA 53.990 -43 D CB 38.810 -43 D HA 4.500 -43 D HB2 2.670 -43 D HB3 2.590 -43 D H 8.880 -43 D N 114.070 -44 Y C 174.590 -44 Y CA 56.830 -44 Y CB 39.780 -44 Y HA 4.370 -44 Y HB2 2.620 -44 Y HB3 2.330 -44 Y HD1 6.820 -44 Y HD2 6.630 -44 Y HE1 6.930 -44 Y H 7.960 -44 Y N 121.080 -45 A C 177.520 -45 A CA 52.470 -45 A CB 19.450 -45 A HA 4.360 -45 A HB 1.320 -45 A H 7.770 -45 A N 119.940 -46 N CA 54.690 -46 N CB 42.610 -46 N HA 4.670 -46 N HB2 2.560 -46 N HB3 1.780 -46 N HD21 6.870 -46 N H 8.140 -46 N N 121.140 -46 N ND2 111.190 - -S2 -1 0.857796615405 T -2 0.855651151367 T -3 0.854213013334 C -4 0.861767203621 C -5 0.861004406041 P -6 0.865559662884 S -7 0.864310283209 I -8 0.865634240034 V -9 0.861175790823 A -10 0.856152039942 R -11 0.871161835301 S -12 0.887050637522 N -13 0.904171899217 F -14 0.901474145489 N -15 0.894435586645 V -16 0.89518316731 C -17 0.895926966135 R -18 0.893896864957 L -19 0.861176582086 P -20 0.820275535297 G -21 0.815966609201 T -22 0.838652971781 P -23 0.885419705398 E -24 0.894795618821 A -25 0.893556271351 L -26 0.894155451621 C -27 0.894743855531 A -28 0.894346437136 T -29 0.870273059828 Y -30 0.862929160797 T -31 0.865546953384 G -32 0.886819601923 C -33 0.8909157992 I -34 0.868891579262 I -35 0.831257045631 I -36 0.765602539238 P -37 0.702677667466 G -38 0.68654949694 A -39 0.705683968281 T -40 0.758400155739 C -41 0.760214519311 P -42 0.753751653022 G -43 0.728350772762 D -44 0.708297433847 Y -45 0.685601588529 A -46 0.672243006376 N - -pH -6.00 diff --git a/train_model/shifts/R162_bmr5484.tab b/train_model/shifts/R162_bmr5484.tab deleted file mode 100644 index 66cad72..0000000 --- a/train_model/shifts/R162_bmr5484.tab +++ /dev/null @@ -1,874 +0,0 @@ -DATA SEQUENCE MLITKIVGHIDDYESSDKKVDWLEVEWEDLNKRILRKETENGTDIAIKLENSGTLRYGDVLYESDDTLIAIRTKLEKVYVIKPQTMQEMGKMAFEIGNRHTMCIIEDDEILVRYDKTLEKLIDEVGVSYEQSERRFKEPFKYRGHQH - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 M C 170.700 -1 M CA 55.490 -1 M CB 33.170 -2 L H 8.500 -2 L C 175.380 -2 L CA 54.600 -2 L CB 42.590 -2 L N 128.520 -3 I H 9.380 -3 I C 175.470 -3 I CA 58.210 -3 I CB 38.110 -3 I N 129.640 -4 T H 8.870 -4 T C 174.210 -4 T CA 60.900 -4 T CB 70.630 -4 T N 115.630 -5 K H 7.380 -5 K C 174.310 -5 K CA 55.440 -5 K CB 35.040 -5 K N 120.540 -6 I H 8.370 -6 I C 177.320 -6 I CA 60.910 -6 I CB 37.620 -6 I N 121.670 -7 V H 8.210 -7 V C 176.120 -7 V CA 62.870 -7 V CB 32.450 -7 V N 120.990 -8 G H 7.410 -8 G C 170.840 -8 G CA 45.540 -8 G N 107.280 -9 H H 8.910 -9 H C 175.810 -9 H CA 57.000 -9 H CB 32.970 -9 H N 123.400 -10 I H 8.440 -10 I C 176.400 -10 I CA 62.620 -10 I CB 38.270 -10 I N 127.260 -11 D H 9.460 -11 D C 177.700 -11 D CA 56.670 -11 D CB 40.440 -11 D N 125.590 -12 D H 8.280 -12 D C 176.590 -12 D CA 55.500 -12 D CB 40.700 -12 D N 118.730 -13 Y H 7.830 -13 Y C 176.350 -13 Y CA 58.190 -13 Y CB 38.390 -13 Y N 119.550 -14 E H 7.730 -14 E C 177.210 -14 E CA 58.360 -14 E CB 29.630 -14 E N 122.990 -15 S H 8.280 -15 S C 174.440 -15 S CA 58.410 -15 S CB 63.660 -15 S N 114.880 -16 S H 7.810 -16 S C 174.830 -16 S CA 58.780 -16 S CB 64.530 -16 S N 117.010 -17 D H 8.380 -17 D C 176.150 -17 D CA 54.360 -17 D CB 41.020 -17 D N 124.040 -18 K H 7.710 -18 K C 175.740 -18 K CA 56.830 -18 K CB 33.400 -18 K N 120.300 -19 K H 7.810 -19 K C 175.200 -19 K CA 56.110 -19 K CB 32.750 -19 K N 123.120 -20 V H 8.030 -20 V C 175.050 -20 V CA 62.710 -20 V CB 32.630 -20 V N 123.890 -21 D H 8.820 -21 D C 174.590 -21 D CA 52.030 -21 D CB 41.630 -21 D N 130.750 -22 W H 7.790 -22 W C 175.590 -22 W CA 57.460 -22 W CB 30.830 -22 W N 123.300 -23 L H 9.290 -23 L C 174.490 -23 L CA 53.660 -23 L CB 42.850 -23 L N 125.580 -24 E H 8.980 -24 E C 176.180 -24 E CA 55.360 -24 E CB 30.570 -24 E N 126.920 -25 V H 8.360 -25 V C 175.430 -25 V CA 58.550 -25 V CB 33.160 -25 V N 117.540 -26 E H 8.780 -26 E C 179.030 -26 E CA 55.110 -26 E CB 29.860 -26 E N 119.120 -27 W H 9.840 -27 W C 179.610 -27 W CA 60.060 -27 W CB 29.810 -27 W N 125.890 -28 E H 9.780 -28 E C 178.070 -28 E CA 60.000 -28 E CB 28.830 -28 E N 116.680 -29 D H 7.810 -29 D C 177.480 -29 D CA 56.380 -29 D CB 40.830 -29 D N 118.470 -30 L H 7.300 -30 L C 177.180 -30 L CA 56.610 -30 L CB 39.910 -30 L N 115.680 -31 N H 7.640 -31 N C 175.330 -31 N CA 53.330 -31 N CB 39.630 -31 N N 114.110 -32 K H 7.400 -32 K C 175.710 -32 K CA 56.890 -32 K CB 34.550 -32 K N 119.770 -33 R H 8.410 -33 R C 174.700 -33 R CA 56.420 -33 R CB 31.430 -33 R N 117.060 -34 I H 7.010 -34 I C 175.310 -34 I CA 59.560 -34 I CB 40.590 -34 I N 118.160 -35 L H 8.260 -35 L C 174.340 -35 L CA 55.020 -35 L CB 46.040 -35 L N 126.230 -36 R H 8.340 -36 R C 174.900 -36 R CA 55.560 -36 R CB 31.780 -36 R N 125.690 -37 K H 8.820 -37 K C 173.130 -37 K CA 55.400 -37 K CB 36.890 -37 K N 127.410 -38 E H 7.830 -38 E C 178.240 -38 E CA 54.760 -38 E CB 31.930 -38 E N 119.930 -39 T H 8.850 -39 T C 176.890 -39 T CA 61.710 -39 T CB 70.110 -39 T N 114.360 -40 E H 9.080 -40 E C 178.390 -40 E CA 59.550 -40 E CB 29.480 -40 E N 122.280 -41 N H 8.970 -41 N C 176.000 -41 N CA 53.390 -41 N CB 38.000 -41 N N 116.280 -42 G H 8.010 -42 G C 174.230 -42 G CA 45.630 -42 G N 109.580 -43 T H 8.280 -43 T C 173.560 -43 T CA 63.300 -43 T CB 68.320 -43 T N 121.560 -44 D H 8.580 -44 D C 173.980 -44 D CA 55.110 -44 D CB 41.530 -44 D N 129.220 -45 I H 8.290 -45 I C 173.020 -45 I CA 58.360 -45 I CB 37.850 -45 I N 128.430 -46 A H 8.280 -46 A C 175.160 -46 A CA 50.230 -46 A CB 19.860 -46 A N 130.130 -47 I H 9.090 -47 I C 175.880 -47 I CA 60.590 -47 I CB 39.700 -47 I N 123.600 -48 K H 8.390 -48 K C 174.970 -48 K CA 55.740 -48 K CB 33.470 -48 K N 129.940 -49 L H 8.480 -49 L C 178.230 -49 L CA 55.190 -49 L CB 41.750 -49 L N 124.050 -50 E H 8.450 -50 E C 176.210 -50 E CA 56.780 -50 E CB 30.530 -50 E N 121.510 -51 N H 8.410 -51 N C 176.160 -51 N CA 53.720 -51 N CB 39.440 -51 N N 117.820 -52 S H 8.250 -52 S C 175.000 -52 S CA 58.340 -52 S CB 64.910 -52 S N 121.080 -53 G H 8.160 -53 G C 172.870 -53 G CA 45.340 -53 G N 111.540 -54 T H 7.610 -54 T C 173.970 -54 T CA 60.640 -54 T CB 71.170 -54 T N 111.300 -55 L H 8.050 -55 L C 175.560 -55 L CA 55.510 -55 L CB 43.700 -55 L N 122.570 -56 R H 8.810 -56 R C 175.330 -56 R CA 54.210 -56 R CB 32.620 -56 R N 121.570 -57 Y H 8.700 -57 Y C 177.410 -57 Y CA 60.910 -57 Y CB 39.180 -57 Y N 121.690 -58 G H 8.880 -58 G C 172.830 -58 G CA 45.320 -58 G N 120.050 -59 D H 7.980 -59 D C 175.670 -59 D CA 56.720 -59 D CB 41.480 -59 D N 122.740 -60 V H 8.490 -60 V C 175.520 -60 V CA 62.100 -60 V CB 31.990 -60 V N 120.780 -61 L H 8.920 -61 L C 174.830 -61 L CA 54.850 -61 L CB 42.560 -61 L N 125.810 -62 Y H 7.200 -62 Y C 171.590 -62 Y CA 57.880 -62 Y CB 42.280 -62 Y N 116.470 -63 E H 7.720 -63 E C 173.410 -63 E CA 54.800 -63 E CB 31.990 -63 E N 128.310 -64 S H 8.700 -64 S C 174.130 -64 S CA 55.990 -64 S CB 65.830 -64 S N 122.810 -65 D C 176.570 -65 D CA 57.700 -65 D CB 40.360 -66 D H 7.930 -66 D C 176.050 -66 D CA 53.810 -66 D CB 43.120 -66 D N 113.960 -67 T H 7.370 -67 T C 171.440 -67 T CA 62.160 -67 T CB 72.640 -67 T N 116.650 -68 L H 8.520 -68 L C 175.400 -68 L CA 53.470 -68 L CB 44.910 -68 L N 124.670 -69 I H 8.400 -69 I C 174.870 -69 I CA 60.750 -69 I CB 39.360 -69 I N 121.700 -70 A H 7.340 -70 A C 174.300 -70 A CA 49.410 -70 A CB 23.180 -70 A N 130.400 -71 I H 8.420 -71 I C 174.240 -71 I CA 59.200 -71 I CB 40.710 -71 I N 119.170 -72 R H 8.810 -72 R C 173.400 -72 R CA 54.580 -72 R CB 32.250 -72 R N 121.540 -73 T H 6.660 -73 T C 175.130 -73 T CA 59.100 -73 T CB 70.400 -73 T N 108.410 -74 K H 7.520 -74 K C 174.800 -74 K CA 56.080 -74 K CB 33.550 -74 K N 118.620 -75 L H 8.180 -75 L C 176.220 -75 L CA 55.710 -75 L CB 41.990 -75 L N 123.200 -76 E H 8.460 -76 E C 174.670 -76 E CA 55.030 -76 E CB 33.680 -76 E N 126.030 -77 K H 8.370 -77 K C 177.470 -77 K CA 57.260 -77 K CB 32.510 -77 K N 121.160 -78 V H 8.570 -78 V C 177.140 -78 V CA 59.620 -78 V CB 35.530 -78 V N 118.960 -79 Y H 8.660 -79 Y C 174.700 -79 Y CA 57.840 -79 Y CB 39.840 -79 Y N 116.770 -80 V H 8.940 -80 V C 175.730 -80 V CA 61.470 -80 V CB 31.550 -80 V N 122.120 -81 I H 9.430 -81 I C 175.890 -81 I CA 61.620 -81 I CB 38.630 -81 I N 129.440 -82 K H 8.460 -82 K C 173.300 -82 K CA 54.090 -82 K CB 32.620 -82 K N 127.100 -83 P C 176.390 -83 P CA 62.640 -83 P CB 32.510 -84 Q H 9.430 -84 Q C 176.060 -84 Q CA 56.190 -84 Q CB 30.740 -84 Q N 120.080 -85 T H 7.160 -85 T C 174.740 -85 T CA 58.360 -85 T CB 72.650 -85 T N 107.020 -86 M H 9.000 -86 M C 178.130 -86 M CA 58.760 -86 M CB 33.730 -86 M N 122.960 -87 Q H 8.570 -87 Q C 178.050 -87 Q CA 59.550 -87 Q CB 28.910 -87 Q N 120.530 -88 E H 7.790 -88 E C 178.010 -88 E CA 59.810 -88 E CB 31.030 -88 E N 118.990 -89 M H 7.860 -89 M C 177.440 -89 M CA 58.290 -89 M CB 31.560 -89 M N 118.120 -90 G H 8.480 -90 G C 174.830 -90 G CA 47.710 -90 G N 105.800 -91 K H 8.670 -91 K C 179.140 -91 K CA 60.530 -91 K CB 32.480 -91 K N 121.320 -92 M H 8.200 -92 M C 178.250 -92 M CA 57.210 -92 M CB 34.990 -92 M N 117.070 -93 A H 8.480 -93 A C 179.780 -93 A CA 56.780 -93 A CB 19.900 -93 A N 121.170 -94 F H 8.600 -94 F C 179.510 -94 F CA 61.630 -94 F CB 39.610 -94 F N 118.480 -95 E H 7.820 -95 E C 180.250 -95 E CA 58.430 -95 E CB 28.770 -95 E N 118.060 -96 I H 7.990 -96 I C 178.350 -96 I CA 65.480 -96 I CB 37.550 -96 I N 120.310 -97 G H 8.500 -97 G C 176.380 -97 G CA 47.960 -97 G N 109.610 -98 N H 8.120 -98 N C 175.820 -98 N CA 55.610 -98 N CB 39.130 -98 N N 120.630 -99 R H 6.890 -99 R C 175.720 -99 R CA 55.290 -99 R CB 30.020 -99 R N 116.140 -100 H H 7.990 -100 H C 174.000 -100 H CA 55.870 -100 H CB 26.230 -100 H N 116.640 -101 T H 7.440 -101 T C 172.770 -101 T CA 62.840 -101 T CB 70.800 -101 T N 117.600 -102 M H 8.170 -102 M C 175.340 -102 M CA 56.540 -102 M CB 33.070 -102 M N 124.420 -103 C H 7.090 -103 C C 172.110 -103 C CA 55.800 -103 C CB 32.050 -103 C N 115.040 -104 I H 8.430 -104 I C 174.420 -104 I CA 59.840 -104 I CB 40.710 -104 I N 119.770 -105 I H 8.480 -105 I C 175.180 -105 I CA 60.610 -105 I CB 37.740 -105 I N 127.890 -106 E H 8.390 -106 E C 174.850 -106 E CA 55.140 -106 E CB 31.580 -106 E N 129.120 -107 D H 8.740 -107 D C 174.030 -107 D CA 57.120 -107 D CB 40.160 -107 D N 122.450 -108 D H 7.900 -108 D C 174.810 -108 D CA 53.100 -108 D CB 40.430 -108 D N 113.990 -109 E H 7.440 -109 E C 174.450 -109 E CA 54.640 -109 E CB 33.230 -109 E N 116.490 -110 I H 8.540 -110 I C 174.360 -110 I CA 60.500 -110 I CB 40.720 -110 I N 119.130 -111 L H 9.090 -111 L C 176.360 -111 L CA 53.880 -111 L CB 44.260 -111 L N 128.060 -112 V H 8.180 -112 V C 175.010 -112 V CA 58.980 -112 V CB 35.650 -112 V N 116.230 -113 R H 8.850 -113 R C 176.460 -113 R CA 59.040 -113 R CB 29.900 -113 R N 123.570 -114 Y H 7.800 -114 Y C 174.470 -114 Y CA 60.080 -114 Y CB 38.560 -114 Y N 121.880 -115 D H 5.790 -115 D C 174.610 -115 D CA 53.370 -115 D CB 41.730 -115 D N 126.370 -116 K C 178.920 -116 K CA 58.810 -116 K CB 32.070 -117 T H 8.310 -117 T C 176.640 -117 T CA 65.000 -117 T CB 69.170 -117 T N 112.210 -118 L H 7.880 -118 L C 177.980 -118 L CA 55.770 -118 L CB 42.290 -118 L N 122.030 -119 E H 7.390 -119 E C 177.240 -119 E CA 60.800 -119 E CB 29.040 -119 E N 119.550 -120 K H 7.440 -120 K C 178.660 -120 K CA 58.860 -120 K CB 31.880 -120 K N 115.450 -121 L H 6.870 -121 L C 177.970 -121 L CA 57.360 -121 L CB 41.640 -121 L N 120.570 -122 I H 7.720 -122 I C 179.190 -122 I CA 65.700 -122 I CB 37.570 -122 I N 119.450 -123 D H 8.060 -123 D C 178.720 -123 D CA 57.150 -123 D CB 40.820 -123 D N 119.030 -124 E H 7.720 -124 E C 178.950 -124 E CA 59.270 -124 E CB 29.370 -124 E N 120.670 -125 V H 7.860 -125 V C 177.600 -125 V CA 65.130 -125 V CB 31.500 -125 V N 119.540 -126 G H 8.100 -126 G C 174.410 -126 G CA 46.140 -126 G N 108.380 -127 V H 6.620 -127 V C 174.500 -127 V CA 59.950 -127 V CB 33.400 -127 V N 116.530 -128 S H 8.540 -128 S C 173.150 -128 S CA 59.620 -128 S CB 64.160 -128 S N 121.330 -129 Y H 8.040 -129 Y C 173.190 -129 Y CA 56.060 -129 Y CB 41.800 -129 Y N 119.060 -130 E H 8.640 -130 E C 175.020 -130 E CA 54.290 -130 E CB 33.610 -130 E N 117.930 -131 Q H 8.860 -131 Q C 175.530 -131 Q CA 55.670 -131 Q CB 29.810 -131 Q N 123.440 -132 S H 8.590 -132 S C 174.110 -132 S CA 56.040 -132 S CB 64.890 -132 S N 119.160 -133 E H 8.280 -133 E C 175.830 -133 E CA 55.340 -133 E CB 31.960 -133 E N 121.730 -134 R H 8.790 -134 R C 173.310 -134 R CA 53.530 -134 R CB 35.190 -134 R N 122.530 -135 R H 7.820 -135 R C 176.390 -135 R CA 54.250 -135 R CB 29.900 -135 R N 120.480 -136 F H 8.860 -136 F C 177.410 -136 F CA 58.800 -136 F CB 38.140 -136 F N 124.810 -137 K H 8.240 -137 K C 175.110 -137 K CA 57.180 -137 K CB 33.000 -137 K N 120.400 -138 E H 7.160 -138 E C 173.420 -138 E CA 53.240 -138 E CB 30.960 -138 E N 118.540 -139 P C 176.060 -139 P CA 62.730 -139 P CB 31.860 -140 F H 8.270 -140 F C 175.180 -140 F CA 58.170 -140 F CB 39.600 -140 F N 123.420 -141 K H 7.540 -141 K C 175.040 -141 K CA 55.980 -141 K CB 32.630 -141 K N 125.640 -142 Y H 7.620 -142 Y C 175.810 -142 Y CA 58.080 -142 Y CB 38.530 -142 Y N 122.250 -143 R H 8.300 -143 R C 176.480 -143 R CA 55.900 -143 R CB 30.300 -143 R N 124.170 -144 G H 7.700 -144 G C 173.420 -144 G CA 45.240 -144 G N 109.270 -145 H H 7.960 -145 H C 173.580 -145 H CA 56.730 -145 H CB 30.080 -145 H N 122.660 -146 Q H 7.900 -146 Q C 174.900 -146 Q CA 56.140 -146 Q CB 29.300 -146 Q N 125.810 -147 H H 7.900 -147 H C 175.010 -147 H CA 57.230 -147 H CB 30.750 -147 H N 125.720 - -S2 -1 0.722861119531 M -2 0.730573468932 L -3 0.72846943919 I -4 0.752908452659 T -5 0.759727772192 K -6 0.773323441505 I -7 0.787523384732 V -8 0.81389753292 G -9 0.854076079897 H -10 0.867959045021 I -11 0.876162792806 D -12 0.85099296084 D -13 0.768997400331 Y -14 0.699896030416 E -15 0.652278642912 S -16 0.662554102771 S -17 0.687644131728 D -18 0.680422154192 K -19 0.685864177469 K -20 0.674517867107 V -21 0.733638985133 D -22 0.764217354728 W -23 0.822963255999 L -24 0.836830836008 E -25 0.869449872306 V -26 0.887368838403 E -27 0.913610526353 W -28 0.918019759782 E -29 0.89362892073 D -30 0.832044323229 L -31 0.761919259127 N -32 0.748315335102 K -33 0.773950456141 R -34 0.827471159545 I -35 0.85047387517 L -36 0.859824529855 R -37 0.865764891614 K -38 0.862811483071 E -39 0.841826308007 T -40 0.810767327237 E -41 0.759823121638 N -42 0.760660193851 G -43 0.793575089575 T -44 0.860302038606 D -45 0.885164466889 I -46 0.860639120305 A -47 0.794410662984 I -48 0.699166819173 K -49 0.595461680002 L -50 0.54676477158 E -51 0.555897445174 N -52 0.624237664315 S -53 0.695043812947 G -54 0.74724532969 T -55 0.777015224241 L -56 0.801961294506 R -57 0.824878054991 Y -58 0.828598025332 G -59 0.826350928526 D -60 0.81949378205 V -61 0.842131983596 L -62 0.872114394054 Y -63 0.896572458477 E -64 0.899996880336 S -65 0.899975867119 D -66 0.890935122366 D -67 0.873824379844 T -68 0.870213592929 L -69 0.874250718325 I -70 0.898196463568 A -71 0.898930917037 I -72 0.894997922961 R -73 0.861120675892 T -74 0.826740920759 K -75 0.779997004022 L -76 0.786104274358 E -77 0.793388716116 K -78 0.823508995947 V -79 0.789871767096 Y -80 0.757323731834 V -81 0.720938440907 I -82 0.695087715929 K -83 0.724728168206 P -84 0.773137123224 Q -85 0.858411769442 T -86 0.884689000763 M -87 0.893617624006 Q -88 0.884808649543 E -89 0.876262441994 M -90 0.872410027965 G -91 0.883525440679 K -92 0.897543080901 M -93 0.912721142146 A -94 0.916137914026 F -95 0.913142304409 E -96 0.892706991567 I -97 0.868763437023 G -98 0.83846252085 N -99 0.829452212599 R -100 0.809410969354 H -101 0.828213425321 T -102 0.84113465264 M -103 0.876111127487 C -104 0.853962346295 I -105 0.838985179207 I -106 0.820110117414 E -107 0.839192587551 D -108 0.842359535638 D -109 0.854705489352 E -110 0.85391613178 I -111 0.863584736029 L -112 0.865065305909 V -113 0.862931750771 R -114 0.866614272863 Y -115 0.876042346565 D -116 0.871073843746 K -117 0.865387793671 T -118 0.860410400529 L -119 0.879710498563 E -120 0.894071128968 K -121 0.909204363847 L -122 0.918860951772 I -123 0.921642756848 D -124 0.89425002438 E -125 0.865885433868 V -126 0.835550282701 G -127 0.8461109232 V -128 0.851354181087 S -129 0.864397234601 Y -130 0.839456506975 E -131 0.792858059621 Q -132 0.792154555904 S -133 0.806052033834 E -134 0.857351670268 R -135 0.830016028238 R -136 0.79289538393 F -137 0.729750328802 K -138 0.671499447974 E -139 0.639793809032 P -140 0.597106091905 F -141 0.583595881754 K -142 0.501715386661 Y -143 0.391400244049 R -144 0.295418875609 G -145 0.237806006123 H -146 0.22500216578 Q -147 0.217531901113 H - -pH -6.50 diff --git a/train_model/shifts/R163_bmr5826.tab b/train_model/shifts/R163_bmr5826.tab deleted file mode 100644 index 97ebfdd..0000000 --- a/train_model/shifts/R163_bmr5826.tab +++ /dev/null @@ -1,736 +0,0 @@ -DATA SEQUENCE MLITKIVGHIDDYESSDKKVDWLEVEWEDLNKRILRKETENGTDIAIKLENSGTLRYGDVLYESDDTLIAIRTKLEKVYVIKPQTMQEMGKMAFEIIIEDEILVRYDKTLEKLIDEVGVSYEQSERRFKEPF - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 M C 170.490 -1 M CA 55.460 -1 M CB 33.290 -2 L C 175.290 -2 L CA 54.520 -2 L CB 43.110 -2 L H 8.580 -2 L N 128.540 -3 I C 175.410 -3 I CA 58.170 -3 I CB 38.620 -3 I H 9.450 -3 I N 129.540 -4 T C 174.170 -4 T CA 60.810 -4 T CB 70.880 -4 T H 8.930 -4 T N 115.610 -5 K C 174.330 -5 K CA 55.380 -5 K CB 35.650 -5 K H 7.440 -5 K N 120.440 -6 I C 177.240 -6 I CA 60.910 -6 I CB 38.320 -6 I H 8.430 -6 I N 121.640 -7 V C 176.030 -7 V CA 62.920 -7 V CB 32.770 -7 V H 8.260 -7 V N 120.940 -8 G C 170.850 -8 G CA 45.540 -8 G H 7.470 -8 G N 107.190 -9 H C 175.840 -9 H CA 56.590 -9 H CB 32.600 -9 H H 8.970 -9 H N 123.100 -10 I CA 54.160 -10 I CB 33.320 -10 I H 8.570 -10 I N 127.040 -11 D C 177.500 -11 D CA 56.460 -12 D C 176.530 -12 D CA 55.370 -12 D CB 40.500 -12 D H 8.320 -12 D N 118.760 -13 Y C 176.320 -13 Y CA 58.030 -13 Y CB 37.700 -13 Y H 7.900 -13 Y N 119.580 -14 E C 177.130 -14 E CA 58.180 -14 E CB 29.580 -14 E H 7.810 -14 E N 122.970 -15 S C 174.420 -15 S CA 58.230 -15 S CB 63.600 -15 S H 8.330 -15 S N 114.940 -16 S C 174.730 -16 S CA 58.460 -16 S CB 64.590 -16 S H 7.870 -16 S N 117.030 -17 D C 176.110 -17 D CA 54.260 -17 D CB 41.350 -17 D H 8.440 -17 D N 124.000 -18 K C 175.630 -18 K CA 56.680 -18 K CB 33.660 -18 K H 7.770 -18 K N 120.270 -19 K C 175.130 -19 K CA 56.150 -19 K CB 33.060 -19 K H 7.880 -19 K N 123.090 -20 V C 174.980 -20 V CA 61.770 -20 V CB 32.840 -20 V H 8.090 -20 V N 123.970 -21 D C 174.630 -21 D CA 51.830 -21 D CB 41.700 -21 D H 8.890 -21 D N 130.710 -22 W C 175.540 -22 W CA 57.290 -22 W CB 31.000 -22 W H 7.850 -22 W N 123.230 -23 L C 174.430 -23 L CA 53.540 -23 L CB 43.200 -23 L H 9.360 -23 L N 125.540 -24 E C 176.130 -24 E CA 55.260 -24 E CB 30.620 -24 E H 9.040 -24 E N 126.840 -25 V C 175.400 -25 V CA 58.560 -25 V CB 33.600 -25 V H 8.410 -25 V N 117.450 -26 E C 178.930 -26 E CA 55.150 -26 E CB 29.770 -26 E H 8.830 -26 E N 119.230 -27 W C 179.530 -27 W CA 59.560 -27 W H 9.900 -27 W N 125.840 -28 E C 177.890 -28 E CA 59.800 -28 E CB 29.180 -28 E H 9.860 -28 E N 116.500 -29 D C 177.420 -29 D CA 56.190 -29 D CB 40.900 -29 D H 7.880 -29 D N 118.690 -30 L C 177.130 -30 L CA 56.300 -30 L CB 41.000 -30 L H 7.380 -30 L N 115.760 -31 N C 175.280 -31 N CA 53.210 -31 N CB 39.700 -31 N H 7.740 -31 N N 114.240 -32 K C 175.610 -32 K CA 56.780 -32 K CB 34.950 -32 K H 7.470 -32 K N 119.840 -33 R C 174.630 -33 R CA 56.680 -33 R CB 31.850 -33 R H 8.480 -33 R N 117.170 -34 I C 175.230 -34 I CA 59.550 -34 I CB 41.020 -34 I H 7.080 -34 I N 118.230 -35 L C 174.230 -35 L CA 54.990 -35 L CB 46.500 -35 L H 8.330 -35 L N 126.200 -36 R C 174.830 -36 R CA 55.180 -36 R CB 31.960 -36 R H 8.410 -36 R N 125.700 -37 K C 173.090 -37 K CA 55.280 -37 K CB 37.260 -37 K H 8.870 -37 K N 127.310 -38 E C 178.130 -38 E CA 54.820 -38 E CB 31.880 -38 E H 7.890 -38 E N 119.990 -39 T C 176.830 -39 T CA 61.530 -39 T CB 70.290 -39 T H 8.920 -39 T N 114.380 -40 E C 178.330 -40 E CA 59.480 -40 E CB 29.350 -40 E H 9.150 -40 E N 122.290 -41 N C 175.930 -41 N CA 53.160 -41 N CB 37.960 -41 N H 9.040 -41 N N 116.230 -42 G C 174.130 -42 G CA 45.560 -42 G H 8.070 -42 G N 109.550 -43 T C 173.530 -43 T CA 63.120 -43 T CB 68.620 -43 T H 8.340 -43 T N 121.360 -44 D C 173.930 -44 D CA 54.960 -44 D CB 41.600 -44 D H 8.650 -44 D N 129.300 -45 I C 172.930 -45 I CA 58.260 -45 I CB 38.420 -45 I H 8.360 -45 I N 128.330 -46 A C 175.070 -46 A CA 50.170 -46 A CB 20.210 -46 A H 8.350 -46 A N 130.200 -47 I C 175.710 -47 I CA 60.600 -47 I CB 40.320 -47 I H 9.160 -47 I N 123.630 -48 K C 174.890 -48 K CA 54.980 -48 K CB 33.760 -48 K H 8.460 -48 K N 129.660 -49 L C 178.130 -49 L CA 55.020 -49 L CB 42.200 -49 L H 8.540 -49 L N 124.000 -50 E C 176.130 -50 E CA 56.780 -50 E CB 30.480 -50 E H 8.510 -50 E N 121.500 -51 N C 176.130 -51 N CA 53.460 -51 N CB 39.400 -51 N H 8.460 -51 N N 117.800 -52 S C 174.950 -52 S CA 58.060 -52 S CB 65.100 -52 S H 8.310 -52 S N 120.800 -53 G C 172.890 -53 G CA 45.340 -53 G H 8.230 -53 G N 111.540 -54 T C 173.930 -54 T CA 60.440 -54 T CB 71.340 -54 T H 7.670 -54 T N 111.250 -55 L C 175.630 -55 L CA 55.420 -55 L CB 44.180 -55 L H 8.130 -55 L N 122.600 -56 R C 174.930 -56 R CA 54.180 -56 R CB 32.960 -56 R H 8.830 -56 R N 121.600 -57 Y C 177.330 -57 Y CA 60.560 -57 Y CB 39.100 -57 Y H 8.750 -57 Y N 121.680 -58 G C 172.890 -58 G CA 45.390 -58 G H 8.940 -58 G N 119.950 -59 D C 175.490 -59 D CA 56.460 -59 D CB 41.380 -59 D H 8.060 -59 D N 122.670 -60 V C 175.400 -60 V CA 62.120 -60 V CB 32.340 -60 V H 8.540 -60 V N 120.800 -61 L C 174.730 -61 L CA 54.720 -61 L CB 43.100 -61 L H 9.000 -61 L N 125.930 -62 Y C 171.570 -62 Y CA 57.660 -62 Y CB 42.300 -62 Y H 7.260 -62 Y N 116.390 -63 E C 173.330 -63 E CA 54.780 -63 E CB 31.880 -63 E H 7.790 -63 E N 128.270 -64 S CA 55.760 -64 S CB 66.000 -64 S H 8.760 -64 S N 122.750 -65 D C 176.530 -65 D CA 57.650 -65 D CB 40.500 -66 D C 175.930 -66 D CA 53.580 -66 D CB 43.300 -66 D H 8.000 -66 D N 114.010 -67 T C 171.380 -67 T CA 62.010 -67 T CB 72.490 -67 T H 7.440 -67 T N 116.650 -68 L C 175.330 -68 L CA 53.320 -68 L CB 45.160 -68 L H 8.580 -68 L N 124.700 -69 I C 174.730 -69 I CA 60.760 -69 I CB 39.720 -69 I H 8.480 -69 I N 121.760 -70 A C 174.200 -70 A CA 49.380 -70 A CB 23.300 -70 A H 7.410 -70 A N 130.400 -71 I C 174.930 -71 I CA 59.130 -71 I CB 41.390 -71 I H 8.490 -71 I N 119.180 -72 R C 173.330 -72 R CA 54.240 -72 R CB 32.560 -72 R H 8.870 -72 R N 121.690 -73 T C 175.060 -73 T CA 58.930 -73 T CB 70.630 -73 T H 6.720 -73 T N 108.400 -74 K C 174.730 -74 K CA 55.980 -74 K CB 33.760 -74 K H 7.580 -74 K N 118.550 -75 L C 176.130 -75 L CA 55.520 -75 L CB 42.600 -75 L H 8.230 -75 L N 123.080 -76 E C 174.630 -76 E CA 54.940 -76 E CB 33.580 -76 E H 8.530 -76 E N 126.050 -77 K C 177.410 -77 K CA 57.170 -77 K CB 33.160 -77 K H 8.430 -77 K N 121.220 -78 V C 177.030 -78 V CA 59.660 -78 V CB 35.800 -78 V H 8.620 -78 V N 118.800 -79 Y C 174.630 -79 Y CA 57.630 -79 Y CB 40.080 -79 Y H 8.730 -79 Y N 116.700 -80 V C 175.700 -80 V CA 61.500 -80 V CB 32.000 -80 V H 9.010 -80 V N 122.100 -81 I C 175.830 -81 I CA 61.610 -81 I CB 38.920 -81 I H 9.510 -81 I N 129.410 -82 K CA 54.050 -82 K CB 33.160 -82 K H 8.520 -82 K N 127.030 -83 P C 176.310 -83 P CA 62.540 -83 P CB 32.660 -84 Q C 175.980 -84 Q CA 56.130 -84 Q CB 31.380 -84 Q H 9.500 -84 Q N 120.130 -85 T C 174.630 -85 T CA 58.220 -85 T CB 72.190 -85 T H 7.230 -85 T N 106.980 -86 M C 178.090 -86 M CA 58.660 -86 M CB 33.480 -86 M H 9.060 -86 M N 122.920 -87 Q C 177.890 -87 Q CA 59.380 -87 Q CB 28.880 -87 Q H 8.620 -87 Q N 120.540 -88 E C 178.130 -88 E CA 59.680 -88 E CB 30.880 -88 E H 7.860 -88 E N 118.990 -89 M C 177.390 -89 M CA 58.280 -89 M CB 31.680 -89 M H 7.930 -89 M N 118.300 -90 G C 174.930 -90 G CA 47.750 -90 G H 8.550 -90 G N 105.810 -91 K C 179.060 -91 K CA 60.380 -91 K CB 32.760 -91 K H 8.740 -91 K N 121.350 -92 M C 178.130 -92 M CA 57.150 -92 M CB 34.880 -92 M H 8.280 -92 M N 117.080 -93 A C 179.730 -93 A CA 56.580 -93 A CB 20.160 -93 A H 8.540 -93 A N 121.350 -94 F C 179.330 -94 F CA 61.410 -94 F CB 40.000 -94 F H 8.680 -94 F N 118.630 -95 E C 180.060 -95 E CA 58.180 -95 E CB 28.680 -95 E H 7.930 -95 E N 118.500 -96 I CA 65.510 -96 I CB 38.620 -96 I H 8.060 -96 I N 120.030 -104 I C 174.390 -104 I CA 59.660 -104 I CB 41.120 -104 I H 8.500 -104 I N 119.600 -105 I C 175.130 -105 I CA 60.620 -105 I CB 38.320 -105 I H 8.560 -105 I N 127.900 -106 E CA 55.050 -106 E CB 31.480 -106 E H 8.460 -106 E N 129.200 -108 D C 174.730 -108 D CA 52.960 -109 E C 174.330 -109 E CA 54.540 -109 E CB 33.180 -109 E H 7.520 -109 E N 116.540 -110 I C 174.230 -110 I CA 60.360 -110 I CB 41.420 -110 I H 8.600 -110 I N 119.040 -111 L C 176.300 -111 L CA 53.750 -111 L CB 44.800 -111 L H 9.170 -111 L N 128.070 -112 V C 174.930 -112 V CA 59.020 -112 V CB 35.940 -112 V H 8.270 -112 V N 116.170 -113 R C 176.330 -113 R CA 58.880 -113 R CB 30.160 -113 R H 8.940 -113 R N 123.700 -114 Y C 174.530 -114 Y CA 59.760 -114 Y CB 38.700 -114 Y H 7.870 -114 Y N 121.930 -115 D CB 41.600 -115 D H 5.860 -115 D N 126.400 -116 K C 178.830 -116 K CA 58.680 -116 K CB 32.360 -117 T C 176.530 -117 T CA 64.930 -117 T CB 69.320 -117 T H 8.370 -117 T N 112.330 -118 L C 177.930 -118 L CA 55.620 -118 L CB 42.800 -118 L H 7.930 -118 L N 122.010 -119 E C 177.190 -119 E CA 60.680 -119 E CB 29.050 -119 E H 7.460 -119 E N 119.590 -120 K C 178.580 -120 K CA 58.780 -120 K CB 32.160 -120 K H 7.490 -120 K N 115.480 -121 L C 177.930 -121 L CA 57.180 -121 L CB 42.200 -121 L H 6.930 -121 L N 120.530 -122 I C 179.120 -122 I CA 65.620 -122 I CB 38.120 -122 I H 7.790 -122 I N 119.600 -123 D C 178.630 -123 D CA 56.860 -123 D CB 40.500 -123 D H 8.120 -123 D N 119.060 -124 E C 178.830 -124 E CA 59.180 -124 E CB 29.080 -124 E H 7.770 -124 E N 120.800 -125 V C 177.530 -125 V CA 65.190 -125 V CB 31.440 -125 V H 7.910 -125 V N 119.600 -126 G C 174.330 -126 G CA 46.160 -126 G H 8.180 -126 G N 108.340 -127 V C 174.430 -127 V CA 59.990 -127 V CB 33.710 -127 V H 6.680 -127 V N 116.500 -128 S C 173.030 -128 S CA 59.400 -128 S CB 64.400 -128 S H 8.590 -128 S N 121.200 -129 Y C 173.130 -129 Y CA 55.860 -129 Y CB 41.780 -129 Y H 8.090 -129 Y N 118.990 -130 E C 174.930 -130 E CA 54.210 -130 E CB 33.580 -130 E H 8.720 -130 E N 117.980 -131 Q C 175.510 -131 Q CA 55.580 -131 Q CB 29.720 -131 Q H 8.920 -131 Q N 123.340 -132 S C 174.130 -132 S CA 55.760 -132 S CB 64.960 -132 S H 8.650 -132 S N 119.090 -133 E C 175.730 -133 E CA 55.180 -133 E CB 32.080 -133 E H 8.360 -133 E N 121.670 -134 R C 173.630 -134 R CA 53.480 -134 R CB 35.460 -134 R H 8.860 -134 R N 122.470 -135 R C 176.320 -135 R CA 54.380 -135 R CB 30.360 -135 R H 7.830 -135 R N 120.270 -136 F C 177.640 -136 F CA 58.560 -136 F CB 38.100 -136 F H 8.930 -136 F N 124.660 -137 K C 174.630 -137 K CA 57.180 -137 K CB 33.260 -137 K H 8.360 -137 K N 120.480 -138 E CA 53.380 -138 E CB 31.380 -138 E H 7.080 -138 E N 118.200 -139 P C 175.530 -139 P CA 62.770 -139 P CB 31.760 -140 F CA 57.760 -140 F CB 39.500 -140 F H 8.400 -140 F N 123.990 - -S2 -1 0.725276525327 M -2 0.732821840219 L -3 0.732809962928 I -4 0.757442048691 T -5 0.765124457045 K -6 0.774870038155 I -7 0.785485226066 V -8 0.832267736169 G -9 0.894419977617 H -10 0.932237738827 I -11 0.912327512173 D -12 0.865114242078 D -13 0.773147568954 Y -14 0.706342104364 E -15 0.666355349885 S -16 0.675808369988 S -17 0.698272522621 D -18 0.697004044113 K -19 0.70828216394 K -20 0.712649287205 V -21 0.766573004868 D -22 0.792500592958 W -23 0.836961956899 L -24 0.846965572747 E -25 0.874144847664 V -26 0.887598701803 E -27 0.91046948175 W -28 0.911616670892 E -29 0.881057845202 D -30 0.810465266321 L -31 0.752644564418 N -32 0.747227492442 K -33 0.785827033274 R -34 0.836606733682 I -35 0.860677255801 L -36 0.86968978879 R -37 0.873115958785 K -38 0.866555857169 E -39 0.846877231374 T -40 0.815351703414 E -41 0.761740619943 N -42 0.75729393998 G -43 0.787983042169 T -44 0.856476109243 D -45 0.88678792946 I -46 0.873691345381 A -47 0.825726859181 I -48 0.745552981124 K -49 0.602987647183 L -50 0.540293964424 E -51 0.533605753565 N -52 0.624607286683 S -53 0.702059265477 G -54 0.763343513119 T -55 0.788392944849 L -56 0.810988865624 R -57 0.822571953037 Y -58 0.822152177216 G -59 0.821290287042 D -60 0.823971999608 V -61 0.851149353699 L -62 0.883879069574 Y -63 0.906825148472 E -64 0.91217341483 S -65 0.906359186091 D -66 0.893172756517 D -67 0.875556059052 T -68 0.875271357546 L -69 0.880393070006 I -70 0.902188732595 A -71 0.902061665697 I -72 0.900229633503 R -73 0.865131812002 T -74 0.829393204859 K -75 0.772895354395 L -76 0.778271602132 E -77 0.78618136907 K -78 0.827220578093 V -79 0.799603473116 Y -80 0.75686047906 V -81 0.711812339036 I -82 0.683577589998 K -83 0.723239029323 P -84 0.779308223663 Q -85 0.862899849065 T -86 0.882978935196 M -87 0.889045234448 Q -88 0.880518485444 E -89 0.872237731284 M -90 0.868654165053 G -91 0.87924726621 K -92 0.893162152988 M -93 0.908703466576 A -94 0.915782393744 F -95 0.92217502609 E -96 0.925694459022 I -115 0.950648391289 D -130 0.843926256361 E - -pH -6.50 diff --git a/train_model/shifts/R164_bmr6090.tab b/train_model/shifts/R164_bmr6090.tab deleted file mode 100644 index 7b88b69..0000000 --- a/train_model/shifts/R164_bmr6090.tab +++ /dev/null @@ -1,1420 +0,0 @@ -DATA SEQUENCE LFDKKHLVSPADALPGRNTPMPVATLHAVNGHSMTNVPDGMEIAIFAMGCWGVERLFWQLPGVYSTAAGYTGGYTPTYREVCSGDTGHAEAVRIVYDPSVISYEQLLQVFWENHDPAQGMRQGNDHGTQYRSAIYPLTPEQDAAARASLERFQAAMLAADDDRHITTEIANATPFYYAEDDHQQYLHKNPYGYCGIGGIGVCPEA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -2 L C 177.090 -2 L CA 55.640 -2 L CB 42.270 -3 F H 8.170 -3 F HA 4.420 -3 F HB2 3.030 -3 F HB3 3.030 -3 F C 174.970 -3 F CA 58.480 -3 F CB 39.230 -3 F N 119.800 -4 D H 7.640 -4 D HA 4.480 -4 D HB2 2.450 -4 D HB3 2.450 -4 D C 175.890 -4 D CA 53.630 -4 D CB 42.020 -4 D N 123.450 -5 K H 8.260 -5 K HA 4.050 -5 K HB2 1.810 -5 K HB3 1.810 -5 K HG2 1.470 -5 K HG3 1.470 -5 K HD2 1.680 -5 K HD3 1.680 -5 K HE2 2.980 -5 K HE3 2.980 -5 K C 177.290 -5 K CA 57.320 -5 K CB 32.380 -5 K CG 25.300 -5 K CD 29.330 -5 K CE 42.290 -5 K N 122.360 -6 K H 8.430 -6 K HA 4.200 -6 K HB2 1.680 -6 K HB3 1.680 -6 K HG2 1.260 -6 K HG3 1.260 -6 K HD2 1.600 -6 K HD3 1.600 -6 K HE2 2.900 -6 K HE3 2.900 -6 K C 176.200 -6 K CA 57.010 -6 K CB 31.970 -6 K CG 24.690 -6 K CD 28.910 -6 K CE 41.990 -6 K N 120.330 -7 H H 7.890 -7 H HA 4.600 -7 H HB2 3.150 -7 H HB3 2.940 -7 H C 174.830 -7 H CA 55.620 -7 H CB 30.890 -7 H N 117.450 -8 L H 7.690 -8 L HA 4.480 -8 L HB2 1.720 -8 L HB3 1.720 -8 L HG 1.680 -8 L HD1 0.960 -8 L HD2 0.880 -8 L C 176.520 -8 L CA 54.290 -8 L CB 43.470 -8 L CG 27.140 -8 L CD1 24.900 -8 L CD2 23.770 -8 L N 121.880 -9 V H 7.690 -9 V HA 3.980 -9 V HB 2.100 -9 V HG1 0.950 -9 V HG2 0.700 -9 V C 173.630 -9 V CA 61.480 -9 V CB 32.260 -9 V CG1 20.760 -9 V CG2 19.850 -9 V N 121.880 -10 S H 8.540 -10 S HA 4.570 -10 S HB2 3.760 -10 S HB3 3.760 -10 S C 174.340 -10 S CA 56.340 -10 S CB 63.020 -11 P HA 3.130 -11 P HB2 1.510 -11 P HB3 1.510 -11 P HG2 1.790 -11 P HD2 3.630 -11 P HD3 3.630 -11 P C 178.630 -11 P CA 65.250 -11 P CB 30.670 -12 A H 7.560 -12 A HA 3.950 -12 A HB 1.160 -12 A C 178.120 -12 A CA 54.040 -12 A CB 18.600 -12 A N 116.620 -13 D H 7.390 -13 D HA 4.590 -13 D HB2 2.670 -13 D HB3 2.380 -13 D C 175.190 -13 D CA 53.880 -13 D CB 41.970 -13 D N 115.340 -14 A H 6.920 -14 A HA 4.450 -14 A C 177.660 -14 A CA 51.390 -14 A CB 19.620 -14 A N 122.070 -15 L H 7.480 -15 L HA 3.850 -15 L C 177.430 -15 L CA 54.260 -15 L CB 39.690 -16 P C 178.230 -16 P CA 64.240 -17 G H 8.410 -17 G HA2 3.980 -17 G HA3 3.170 -17 G C 172.770 -17 G CA 45.670 -17 G N 106.940 -18 R H 7.730 -18 R HA 4.080 -18 R HB2 2.080 -18 R HB3 2.080 -18 R C 175.090 -18 R CA 54.360 -18 R CB 29.370 -19 N C 174.980 -19 N CA 53.210 -19 N CB 38.790 -20 T H 6.910 -20 T HA 4.530 -20 T HB 3.950 -20 T HG2 1.180 -20 T C 171.830 -20 T CA 58.400 -20 T CB 69.740 -20 T CG2 21.670 -21 P HA 4.370 -21 P HB2 2.830 -21 P HB3 2.830 -21 P C 176.750 -21 P CA 61.630 -21 P CB 32.770 -22 M H 8.680 -22 M C 175.000 -22 M CA 52.380 -22 M CB 32.100 -23 P HB2 2.250 -23 P HB3 1.830 -23 P HG2 1.920 -23 P HG3 1.920 -23 P HD2 3.690 -23 P HD3 3.560 -23 P C 176.260 -23 P CA 63.140 -23 P CB 31.570 -23 P CG 27.190 -23 P CD 50.430 -24 V H 7.980 -24 V HA 4.250 -24 V HB 1.610 -24 V HG1 0.820 -24 V HG2 0.550 -24 V C 174.970 -24 V CA 60.610 -24 V CB 34.950 -24 V CG1 21.520 -24 V CG2 20.990 -24 V N 123.170 -25 A H 9.630 -25 A HA 4.160 -25 A HB 1.440 -25 A C 177.120 -25 A CA 52.340 -25 A CB 18.990 -25 A N 131.010 -26 T H 7.940 -26 T HA 3.950 -26 T HB 4.090 -26 T HG2 1.210 -26 T C 175.890 -26 T CA 64.910 -26 T CB 69.050 -26 T CG2 22.650 -26 T N 110.970 -27 L H 7.650 -27 L HA 4.940 -27 L HB2 1.540 -27 L HB3 0.960 -27 L HG 1.480 -27 L HD1 0.780 -27 L HD2 0.690 -27 L C 176.600 -27 L CA 52.760 -27 L CB 44.320 -27 L CG 26.330 -27 L CD1 25.210 -27 L CD2 21.850 -27 L N 117.580 -28 H H 9.160 -28 H HA 4.130 -28 H HB2 3.030 -28 H HB3 2.700 -28 H C 178.000 -28 H CA 58.250 -28 H CB 32.580 -28 H N 125.430 -29 A H 8.460 -29 A HA 3.800 -29 A HB 1.120 -29 A C 176.720 -29 A CA 54.360 -29 A CB 19.080 -29 A N 128.930 -30 V H 7.690 -30 V HA 2.880 -30 V HB 1.200 -30 V HG1 0.340 -30 V HG2 -1.010 -30 V C 177.600 -30 V CA 63.480 -30 V CB 31.230 -30 V CG1 20.350 -30 V CG2 18.780 -30 V N 113.550 -31 N H 7.530 -31 N HA 4.410 -31 N HB2 2.190 -31 N HB3 2.190 -31 N C 176.720 -31 N CA 51.960 -31 N N 112.480 -32 G H 7.490 -32 G HA2 3.780 -32 G HA3 3.780 -32 G C 173.860 -32 G CA 46.520 -32 G N 105.430 -33 H H 8.150 -33 H HA 4.740 -33 H HB2 2.660 -33 H HB3 2.040 -33 H C 174.310 -33 H CA 52.250 -33 H CB 28.530 -33 H N 117.030 -34 S H 7.840 -34 S C 177.060 -34 S CA 58.920 -34 S N 111.320 -35 M H 8.190 -35 M HA 4.630 -35 M C 177.370 -35 M CA 56.150 -35 M N 124.000 -36 T H 8.070 -36 T HA 4.380 -36 T HB 4.000 -36 T HG2 0.850 -36 T C 175.030 -36 T CA 62.210 -36 T CB 69.980 -36 T N 107.430 -37 N H 8.300 -37 N HA 4.410 -37 N C 174.430 -37 N CA 54.450 -37 N CB 39.170 -37 N N 121.330 -38 V H 8.240 -38 V HA 4.100 -38 V HB 1.870 -38 V HG1 0.750 -38 V HG2 0.480 -38 V C 173.400 -38 V CA 59.260 -38 V CB 32.080 -38 V CG1 20.870 -38 V CG2 20.730 -39 P C 175.060 -39 P CA 62.640 -39 P CB 31.990 -40 D H 8.100 -40 D HA 4.140 -40 D HB2 2.440 -40 D HB3 2.440 -40 D C 177.120 -40 D CA 56.300 -40 D N 120.730 -41 G H 8.510 -41 G HA2 4.130 -41 G HA3 3.460 -41 G C 174.710 -41 G CA 44.990 -41 G N 112.070 -42 M H 7.770 -42 M HA 4.500 -42 M C 174.260 -42 M CA 56.470 -42 M CB 31.400 -42 M N 117.580 -43 E H 8.170 -43 E HA 4.330 -43 E C 172.830 -43 E CA 54.620 -43 E CB 33.600 -43 E N 118.140 -44 I H 7.490 -44 I HA 5.260 -44 I HB 1.310 -44 I HG12 1.380 -44 I HG13 0.660 -44 I HG2 0.530 -44 I HD1 0.700 -44 I C 175.600 -44 I CA 59.680 -44 I CB 41.280 -44 I CG1 27.970 -44 I CG2 18.710 -44 I CD1 14.370 -44 I N 117.060 -45 A H 9.500 -45 A HA 4.880 -45 A HB 1.100 -45 A C 174.940 -45 A CA 50.060 -45 A CB 23.040 -45 A N 127.800 -46 I H 7.340 -46 I HA 4.940 -46 I HB 1.720 -46 I HG2 0.810 -46 I HD1 0.630 -46 I C 175.170 -46 I CA 59.850 -46 I CB 40.180 -46 I CG2 18.860 -46 I CD1 16.990 -46 I N 118.400 -47 F H 7.860 -47 F HA 5.080 -47 F HB2 3.110 -47 F HB3 2.280 -47 F C 173.030 -47 F CA 55.540 -47 F CB 45.580 -47 F N 122.710 -48 A H 9.430 -48 A HA 5.120 -48 A HB 1.610 -48 A C 175.860 -48 A CA 52.080 -48 A N 124.720 -49 M H 9.360 -49 M HA 3.870 -49 M HE 1.590 -49 M C 172.450 -49 M CA 54.530 -49 M CE 15.910 -49 M N 121.280 -50 G H 9.390 -50 G C 173.110 -50 G CA 42.710 -50 G N 108.560 -51 C H 9.140 -53 W H 7.810 -53 W HA 3.980 -53 W C 180.660 -53 W CA 57.720 -53 W N 123.240 -54 G H 8.370 -54 G HA2 3.710 -54 G HA3 3.710 -54 G C 175.770 -54 G CA 47.100 -54 G N 105.880 -55 V H 6.910 -55 V HA 3.350 -55 V HB 1.990 -55 V HG1 1.200 -55 V HG2 0.840 -55 V C 176.920 -55 V CA 65.760 -55 V CB 32.470 -55 V CG1 22.440 -55 V CG2 23.790 -55 V N 120.740 -56 E H 8.810 -56 E C 177.660 -56 E CA 61.360 -56 E CB 28.340 -56 E N 119.300 -57 R H 6.350 -57 R C 175.940 -57 R CA 56.980 -57 R CB 30.730 -57 R N 115.200 -58 L H 6.770 -58 L HA 3.430 -58 L HB2 1.480 -58 L HB3 1.200 -58 L HG 0.780 -58 L HD1 0.440 -58 L HD2 0.260 -58 L C 178.430 -58 L CA 57.060 -58 L CB 42.040 -58 L CG 25.700 -58 L CD1 23.640 -58 L CD2 25.700 -58 L N 116.810 -59 F H 6.970 -59 F HA 4.350 -59 F HB2 2.880 -59 F HB3 2.880 -59 F C 178.950 -59 F CA 61.790 -59 F CB 41.190 -59 F N 109.700 -60 W H 8.470 -60 W HA 4.600 -60 W HB2 3.750 -60 W HB3 3.400 -60 W C 177.750 -60 W CA 60.190 -60 W CB 24.650 -60 W N 115.920 -61 Q H 6.820 -61 Q HA 4.360 -61 Q HB2 2.170 -61 Q HB3 1.770 -61 Q HG2 2.420 -61 Q HG3 2.170 -61 Q C 176.120 -61 Q CA 56.140 -61 Q CB 30.560 -61 Q CG 35.440 -61 Q N 117.410 -62 L H 7.370 -62 L HA 4.480 -62 L HB2 1.190 -62 L HB3 1.190 -62 L HD1 0.700 -62 L C 175.060 -62 L CA 53.010 -62 L CB 41.020 -62 L CD1 22.630 -63 P HA 4.340 -63 P C 176.230 -63 P CA 63.400 -64 G H 8.570 -64 G HA2 4.350 -64 G HA3 3.550 -64 G C 175.200 -64 G CA 45.920 -64 G N 108.760 -65 V H 7.660 -65 V HA 4.130 -65 V HB 2.400 -65 V HG1 1.050 -65 V HG2 0.880 -65 V C 175.430 -65 V CA 64.240 -65 V CB 30.980 -65 V CG1 23.190 -65 V CG2 22.520 -65 V N 122.370 -66 Y H 9.600 -66 Y HA 4.320 -66 Y HB2 3.120 -66 Y HB3 2.540 -66 Y C 176.460 -66 Y CA 60.020 -66 Y CB 40.770 -66 Y N 132.390 -67 S H 8.210 -67 S HA 3.990 -67 S HB2 3.740 -67 S HB3 3.740 -67 S C 171.140 -67 S CA 57.650 -67 S CB 64.830 -67 S N 111.070 -68 T H 7.000 -68 T HA 5.600 -68 T HB 4.470 -68 T HG2 1.340 -68 T C 172.310 -68 T CA 60.360 -68 T CB 72.680 -68 T CG2 23.270 -68 T N 109.610 -69 A H 8.000 -69 A HA 4.810 -69 A HB 1.360 -69 A C 175.970 -69 A CA 51.660 -69 A CB 23.470 -69 A N 116.340 -70 A H 9.360 -70 A HA 4.750 -70 A HB 0.300 -70 A C 178.120 -70 A CA 50.650 -70 A N 125.850 -71 G H 8.880 -71 G HA2 3.460 -71 G HA3 3.130 -71 G C 169.450 -71 G CA 47.190 -71 G N 111.760 -72 Y H 8.740 -72 Y HA 5.530 -72 Y C 174.660 -72 Y CA 52.930 -72 Y CB 41.020 -72 Y N 119.740 -73 T H 8.550 -73 T HA 4.590 -73 T HB 3.790 -73 T HG2 0.450 -73 T C 172.370 -73 T CA 61.960 -73 T CG2 18.880 -73 T N 115.680 -74 G H 7.460 -74 G HA2 4.320 -74 G HA3 3.200 -74 G C 173.860 -74 G CA 44.150 -74 G N 108.390 -75 G H 8.900 -75 G HA2 3.260 -75 G HA3 3.260 -75 G C 173.660 -75 G CA 41.450 -75 G N 111.420 -76 Y H 7.590 -76 Y HA 4.650 -76 Y C 176.120 -76 Y CA 58.250 -76 Y CB 40.860 -76 Y N 117.890 -77 T H 6.530 -77 T HA 4.140 -77 T HB 3.300 -77 T HG2 0.790 -77 T CG2 20.580 -80 P CA 62.610 -80 P CB 33.290 -81 T H 8.170 -81 T HA 4.650 -81 T C 174.710 -81 T CA 58.520 -81 T CB 71.650 -81 T N 106.410 -82 Y H 11.550 -82 Y C 179.750 -82 Y CA 62.960 -82 Y N 125.170 -83 R H 8.310 -83 R HA 3.720 -83 R C 179.800 -83 R CA 59.190 -83 R N 116.900 -84 E H 7.410 -84 E HA 3.740 -84 E C 180.460 -84 E CA 58.560 -84 E CB 29.600 -84 E N 118.140 -85 V H 8.610 -85 V HA 3.260 -85 V HB 1.360 -85 V HG1 0.390 -85 V HG2 0.000 -85 V CA 66.060 -85 V CB 30.790 -85 V CG1 19.830 -85 V CG2 21.020 -85 V N 122.930 -86 C H 8.450 -86 C HA 4.080 -86 C CA 61.070 -86 C CB 27.590 -86 C N 117.060 -87 S H 7.280 -87 S HA 4.200 -87 S HB2 4.020 -87 S HB3 4.020 -87 S C 175.460 -87 S CA 60.520 -87 S N 114.190 -88 G H 7.340 -88 G HA2 4.440 -88 G HA3 3.470 -88 G C 175.600 -88 G CA 46.220 -88 G N 108.160 -89 D H 8.130 -89 D HA 4.830 -89 D HB2 3.050 -89 D HB3 2.420 -89 D C 175.740 -89 D CA 56.350 -89 D CB 39.590 -89 D N 117.830 -90 T H 8.190 -90 T HA 5.300 -90 T HB 4.050 -90 T HG2 0.940 -90 T C 175.920 -90 T CA 61.790 -90 T N 105.490 -91 G H 6.680 -91 G HA2 4.170 -91 G HA3 3.710 -91 G C 173.600 -91 G CA 46.090 -91 G N 108.870 -92 H H 8.010 -92 H HA 4.010 -92 H C 175.340 -92 H CA 56.890 -92 H CB 32.840 -92 H N 120.380 -93 A H 9.570 -93 A HA 4.480 -93 A HB 1.220 -93 A C 178.490 -93 A CA 50.480 -93 A N 122.000 -94 E H 9.110 -94 E C 176.800 -94 E CA 58.500 -94 E N 119.420 -95 A H 9.570 -95 A HA 5.410 -95 A HB 1.230 -95 A C 174.600 -95 A CA 50.900 -95 A CB 25.490 -95 A N 129.200 -96 V H 8.920 -96 V HA 5.350 -96 V HB 1.810 -96 V HG1 0.980 -96 V HG2 0.980 -96 V C 173.000 -96 V CA 59.490 -96 V CG1 22.260 -96 V CG2 22.260 -96 V N 113.850 -97 R H 8.370 -97 R HA 4.250 -97 R C 175.110 -97 R CA 53.940 -97 R N 125.190 -98 I H 9.450 -98 I HA 4.570 -98 I HB 1.720 -98 I HG12 1.070 -98 I HG13 0.600 -98 I HG2 0.920 -98 I HD1 -0.250 -98 I C 174.630 -98 I CA 60.190 -98 I CB 41.020 -98 I CG1 28.870 -98 I CG2 20.430 -98 I CD1 15.120 -98 I N 129.610 -99 V H 8.520 -99 V HA 5.120 -99 V HB 2.340 -99 V HG1 0.930 -99 V HG2 0.840 -99 V C 176.170 -99 V CA 60.950 -99 V CB 32.160 -99 V CG1 23.570 -99 V CG2 22.060 -99 V N 127.030 -100 Y H 9.390 -100 Y HA 5.550 -100 Y HB2 2.750 -100 Y HB3 2.620 -100 Y CA 55.040 -100 Y CB 41.780 -100 Y N 125.430 -101 D H 8.430 -101 D HA 5.000 -101 D HB2 3.120 -101 D HB3 2.530 -101 D CA 49.750 -101 D CB 41.970 -102 P C 177.890 -102 P CA 63.320 -102 P CB 32.230 -103 S H 8.390 -103 S HA 4.350 -103 S C 174.090 -103 S CA 60.340 -103 S CB 63.220 -103 S N 115.160 -104 V H 8.170 -104 V HA 4.020 -104 V HB 2.000 -104 V C 174.860 -104 V CA 63.930 -104 V CB 34.490 -104 V CG1 21.390 -104 V CG2 21.390 -104 V N 122.860 -105 I H 8.670 -105 I HA 4.650 -105 I C 170.880 -105 I CA 59.020 -105 I CB 41.580 -105 I N 121.630 -106 S H 8.300 -106 S HA 4.880 -106 S HB2 4.440 -106 S HB3 3.990 -106 S C 175.890 -106 S CA 55.970 -106 S CB 66.770 -106 S N 118.670 -107 Y H 9.350 -107 Y HA 3.960 -107 Y HB2 3.450 -107 Y HB3 2.790 -107 Y C 177.550 -107 Y CA 62.470 -107 Y CB 37.730 -107 Y N 121.640 -108 E H 8.430 -108 E HA 3.870 -108 E C 179.490 -108 E CA 60.430 -108 E N 115.850 -109 Q H 7.850 -109 Q HA 4.040 -109 Q C 179.950 -109 Q CA 58.930 -109 Q N 119.710 -110 L H 7.790 -110 L HA 3.870 -110 L HB2 1.900 -110 L HB3 1.130 -110 L HG 1.410 -110 L HD1 -0.140 -110 L HD2 0.640 -110 L C 178.690 -110 L CA 58.280 -110 L CB 40.810 -110 L CG 26.350 -110 L CD1 25.220 -110 L CD2 23.870 -110 L N 121.130 -111 L H 8.320 -111 L HA 3.600 -111 L C 178.180 -111 L CA 56.830 -111 L CB 41.530 -111 L N 118.050 -112 Q H 7.550 -112 Q HA 3.890 -112 Q C 176.800 -112 Q CA 60.240 -112 Q CB 27.390 -112 Q N 118.110 -113 V H 7.070 -113 V HA 3.260 -113 V HB 2.060 -113 V HG1 0.180 -113 V HG2 0.850 -113 V C 178.660 -113 V CA 66.010 -113 V CB 30.660 -113 V CG1 22.140 -113 V CG2 22.220 -113 V N 117.370 -114 F H 7.840 -114 F HA 3.980 -114 F C 176.950 -114 F CA 60.610 -114 F CB 38.440 -114 F N 119.990 -115 W H 8.490 -115 W HA 3.620 -115 W C 176.550 -115 W CA 59.500 -115 W CB 29.310 -115 W N 118.290 -116 E H 7.570 -116 E HA 4.300 -116 E C 178.380 -116 E CA 57.420 -116 E CB 29.850 -116 E N 107.660 -117 N H 6.960 -117 N HA 4.810 -117 N HB2 2.630 -117 N HB3 2.220 -117 N C 172.800 -117 N CA 53.720 -117 N CB 41.490 -117 N N 112.450 -118 H H 7.470 -118 H HA 4.620 -118 H C 171.600 -118 H CA 54.830 -118 H CB 30.460 -118 H N 112.690 -119 D H 9.000 -119 D C 171.470 -119 D CA 50.230 -119 D CB 41.750 -120 P C 174.510 -120 P CA 63.810 -120 P CB 32.910 -121 A H 8.360 -121 A HA 5.120 -121 A HB 1.130 -121 A C 177.230 -121 A CA 51.390 -121 A CB 20.690 -121 A N 123.850 -122 Q H 8.520 -122 Q HA 4.290 -122 Q C 176.770 -122 Q CA 56.530 -122 Q N 117.600 -123 G H 8.350 -123 G HA2 4.110 -123 G HA3 4.110 -123 G C 176.430 -123 G CA 45.790 -124 M HE 2.070 -124 M C 175.350 -124 M CA 52.070 -124 M CE 19.040 -125 R H 8.060 -125 R HA 4.630 -125 R C 173.700 -125 R CA 55.690 -125 R CB 31.830 -125 R N 119.740 -126 Q H 8.620 -126 Q HA 4.720 -126 Q C 175.920 -126 Q CA 55.440 -126 Q N 120.570 -127 G H 10.090 -127 G HA2 3.910 -127 G HA3 3.620 -127 G C 175.270 -127 G CA 46.780 -127 G N 119.300 -128 N H 8.930 -128 N HA 4.600 -128 N HB2 2.880 -128 N HB3 2.570 -128 N C 174.040 -128 N CA 53.460 -128 N CB 38.800 -128 N N 124.450 -129 D H 7.870 -129 D HA 4.410 -129 D C 173.270 -129 D CA 54.400 -129 D CB 38.940 -129 D N 121.180 -130 H H 8.720 -130 H HA 4.450 -130 H HB2 2.990 -130 H HB3 2.990 -130 H C 174.670 -130 H CA 55.960 -130 H N 123.290 -131 G H 8.280 -131 G HA2 4.690 -131 G HA3 3.880 -131 G CA 44.720 -131 G N 111.360 -132 T H 8.660 -132 T HA 4.200 -132 T HB 4.160 -132 T HG2 1.390 -132 T CA 64.150 -132 T CB 69.630 -132 T CG2 21.540 -132 T N 111.650 -133 Q H 10.120 -133 Q C 175.290 -133 Q CA 56.150 -133 Q CB 26.830 -133 Q N 123.430 -134 Y H 7.240 -134 Y HA 5.020 -135 R HA 5.180 -136 S CA 56.840 -136 S CB 60.870 -137 A H 10.250 -137 A HA 5.180 -137 A HB 1.010 -137 A C 173.880 -137 A CA 53.010 -137 A CB 23.550 -137 A N 133.050 -138 I H 8.290 -138 I HA 3.650 -138 I HB 1.170 -138 I HG2 0.650 -138 I HD1 0.300 -138 I C 173.770 -138 I CA 61.510 -138 I CB 41.500 -138 I CG1 27.180 -138 I CG2 18.300 -138 I CD1 13.720 -138 I N 118.330 -139 Y H 6.430 -139 Y HA 6.030 -139 Y HB2 2.880 -139 Y HB3 2.560 -139 Y CA 53.320 -139 Y CB 38.800 -140 P CA 63.300 -140 P CB 33.790 -141 L H 8.660 -141 L HA 4.420 -141 L C 176.950 -141 L CA 55.440 -141 L CB 44.920 -141 L N 122.530 -142 T H 7.010 -142 T HA 4.930 -142 T HB 4.650 -142 T HG2 1.080 -142 T C 173.310 -142 T CA 57.460 -142 T CB 70.310 -143 P C 179.320 -143 P CA 64.390 -143 P CB 31.760 -144 E H 8.680 -144 E HA 4.050 -144 E HB2 2.090 -144 E HB3 1.900 -144 E HG2 2.470 -144 E HG3 2.210 -144 E C 180.890 -144 E CA 60.810 -144 E CG 37.460 -144 E N 118.460 -145 Q H 7.910 -145 Q HA 3.810 -145 Q C 177.890 -145 Q CA 58.850 -145 Q N 120.080 -146 D H 8.100 -146 D HA 4.080 -146 D HB2 2.810 -146 D HB3 2.520 -146 D C 177.260 -146 D CA 58.520 -146 D CB 42.900 -146 D N 120.030 -147 A H 8.130 -147 A HA 4.020 -147 A HB 1.500 -147 A C 181.380 -147 A CA 55.310 -147 A CB 17.900 -147 A N 118.860 -148 A H 7.680 -148 A HA 4.330 -148 A HB 1.720 -148 A C 181.390 -148 A CA 55.010 -148 A CB 18.680 -148 A N 120.030 -149 A H 9.520 -149 A HA 4.260 -149 A HB 1.720 -149 A C 181.270 -149 A CA 55.460 -149 A CB 18.740 -149 A N 123.170 -150 R H 8.600 -150 R HA 3.860 -150 R C 179.260 -150 R CA 60.580 -150 R CB 29.350 -150 R N 118.730 -151 A H 8.000 -151 A HA 4.250 -151 A HB 1.540 -151 A CA 55.120 -151 A N 121.260 -152 S H 8.380 -152 S HA 3.920 -152 S CA 61.920 -152 S N 114.040 -153 L H 7.670 -153 L HA 3.560 -153 L HB2 1.980 -153 L HB3 1.980 -153 L HG 1.870 -153 L HD1 1.140 -153 L HD2 0.920 -153 L C 178.380 -153 L CA 59.730 -153 L CB 42.160 -153 L CG 28.500 -153 L CD1 27.820 -153 L CD2 24.240 -153 L N 125.760 -154 E H 7.100 -154 E HA 3.920 -154 E HB2 2.090 -154 E HB3 2.090 -154 E HG2 2.410 -154 E HG3 2.500 -154 E C 180.350 -154 E CA 59.570 -154 E CB 28.940 -154 E CG 36.120 -154 E N 117.050 -155 R H 7.710 -155 R HA 4.070 -155 R C 178.890 -155 R CA 59.720 -155 R CB 30.610 -155 R N 117.210 -156 F H 8.550 -156 F HA 3.770 -156 F HB2 2.000 -156 F HB3 1.780 -156 F C 177.120 -156 F CA 62.810 -156 F CB 37.090 -156 F N 122.560 -157 Q H 8.560 -157 Q HA 4.140 -157 Q C 178.810 -157 Q CA 58.240 -157 Q CB 29.170 -157 Q N 117.710 -158 A H 7.330 -158 A HA 4.070 -158 A C 180.460 -158 A CA 54.660 -158 A CB 17.740 -158 A N 119.780 -159 A H 7.800 -159 A HA 3.960 -159 A C 180.780 -159 A CA 54.870 -159 A CB 17.740 -159 A N 123.720 -160 M H 8.270 -160 M HA 3.580 -160 M HE 1.740 -160 M CA 60.560 -160 M CB 32.690 -160 M CE 15.750 -161 L H 7.450 -161 L HA 3.880 -161 L HD1 0.850 -161 L HD2 0.850 -161 L CA 58.210 -161 L CB 41.320 -161 L CD1 24.220 -161 L CD2 24.220 -162 A H 7.900 -162 A HA 4.130 -162 A C 177.800 -162 A CA 54.300 -162 A CB 17.670 -162 A N 121.640 -163 A H 7.360 -163 A HA 4.410 -163 A HB 1.320 -163 A C 176.260 -163 A CA 51.420 -163 A CB 18.360 -163 A N 121.050 -164 D H 7.850 -164 D HA 4.170 -164 D HB2 2.990 -164 D HB3 2.660 -164 D CA 55.850 -164 D CB 38.820 -164 D N 114.130 -165 D H 8.030 -165 D HA 4.600 -165 D CA 52.830 -165 D CB 41.240 -165 D N 119.360 -166 D H 7.920 -166 D HA 4.410 -166 D HB2 2.740 -166 D HB3 2.420 -166 D C 176.970 -166 D CA 53.090 -166 D CB 40.090 -166 D N 121.480 -167 R H 7.610 -167 R HA 4.160 -167 R C 176.290 -167 R CA 56.370 -167 R CB 32.130 -167 R N 119.430 -168 H H 8.390 -168 H HA 4.680 -168 H HB2 3.030 -168 H HB3 3.030 -168 H C 175.170 -168 H CA 54.820 -168 H CB 29.740 -168 H N 118.710 -169 I H 8.770 -169 I HA 3.720 -169 I HB 1.680 -169 I CA 64.330 -169 I N 125.710 -170 T H 9.910 -170 T HA 3.750 -170 T CA 62.260 -170 T N 118.220 -171 T H 7.770 -171 T HA 4.280 -171 T CA 65.180 -171 T CB 70.500 -171 T N 122.400 -172 E H 8.310 -172 E HA 4.290 -172 E C 174.170 -172 E CA 54.810 -172 E CB 30.830 -172 E N 129.510 -173 I H 8.130 -173 I HA 4.960 -173 I HB 1.650 -173 I HD1 0.840 -173 I C 175.290 -173 I CA 61.040 -173 I CB 38.080 -173 I CD1 14.510 -173 I N 124.100 -174 A H 7.910 -174 A HA 4.660 -174 A HB 1.340 -174 A C 174.940 -174 A CA 50.530 -174 A CB 22.420 -174 A N 129.190 -175 N H 8.230 -175 N HA 4.360 -175 N HB2 2.750 -175 N HB3 2.540 -175 N C 176.630 -175 N CA 53.960 -175 N CB 38.070 -175 N N 117.260 -176 A H 7.700 -176 A HA 4.050 -176 A HB 1.210 -176 A C 177.690 -176 A CA 53.800 -176 A CB 18.840 -176 A N 123.370 -177 T H 8.710 -177 T HA 4.470 -177 T HB 4.580 -177 T HG2 1.130 -177 T CA 59.950 -177 T CB 67.900 -177 T CG2 22.190 -178 P CA 65.170 -178 P CB 30.990 -179 F H 8.560 -179 F HA 4.010 -179 F C 173.140 -179 F CA 57.070 -179 F CB 39.550 -179 F N 126.170 -180 Y H 7.900 -180 Y HA 4.750 -180 Y C 173.860 -180 Y CA 55.970 -180 Y CB 38.770 -180 Y N 128.080 -181 Y H 9.390 -181 Y C 175.320 -181 Y CA 60.190 -181 Y CB 38.580 -181 Y N 123.790 -182 A H 7.780 -182 A HA 3.890 -182 A C 175.890 -182 A CA 50.660 -182 A CB 20.080 -182 A N 121.160 -183 E H 11.380 -183 E C 177.830 -183 E CA 58.110 -183 E CB 30.530 -183 E N 120.360 -184 D H 8.680 -184 D HA 4.660 -184 D HB2 2.750 -184 D HB3 2.430 -184 D C 178.000 -184 D CA 58.470 -184 D CB 42.670 -184 D N 121.450 -185 D H 8.250 -185 D HA 4.170 -185 D HB2 2.410 -185 D HB3 1.990 -185 D C 176.970 -185 D CA 56.290 -185 D CB 40.330 -185 D N 112.250 -186 H H 7.730 -186 H HA 4.630 -186 H C 176.340 -186 H CA 58.160 -186 H CB 33.320 -186 H N 112.680 -187 Q H 7.490 -187 Q HA 4.350 -187 Q C 176.490 -187 Q CA 55.200 -187 Q N 119.270 -188 Q H 10.640 -188 Q HA 4.110 -188 Q C 177.000 -188 Q CA 57.970 -188 Q N 123.100 -189 Y H 7.610 -189 Y HA 4.110 -189 Y C 178.230 -189 Y CA 63.480 -189 Y N 119.090 -190 L H 10.260 -190 L HA 4.160 -190 L C 178.200 -190 L CA 55.970 -190 L CB 42.040 -190 L N 115.290 -191 H H 7.700 -191 H HA 4.420 -191 H HB2 2.760 -191 H HB3 2.540 -191 H C 176.260 -191 H CA 58.930 -191 H CB 32.480 -191 H N 118.420 -192 K H 6.890 -192 K HA 3.620 -192 K C 176.520 -192 K CA 58.160 -192 K CB 33.630 -192 K N 117.440 -193 N H 7.910 -193 N HA 4.710 -193 N C 171.930 -193 N CA 50.190 -193 N CB 38.230 -194 P HA 4.460 -194 P HB2 1.380 -194 P HB3 1.990 -194 P HG2 1.650 -194 P HG3 1.350 -194 P HD2 3.300 -194 P HD3 3.020 -194 P C 177.520 -194 P CA 64.090 -194 P CB 31.320 -194 P CG 27.090 -194 P CD 49.880 -195 Y H 7.820 -195 Y HA 4.620 -195 Y HB2 3.250 -195 Y HB3 2.710 -195 Y C 176.690 -195 Y CA 56.560 -195 Y N 117.030 -196 G H 7.850 -196 G HA2 4.100 -196 G HA3 3.520 -196 G C 172.280 -196 G CA 45.050 -196 G N 107.680 -197 Y H 8.230 -197 Y HA 4.480 -197 Y C 174.310 -197 Y CA 58.690 -197 Y CB 39.300 -197 Y N 120.250 -198 C H 8.060 -198 C HA 4.420 -198 C HB2 2.800 -198 C HB3 2.720 -198 C C 173.940 -198 C CA 58.070 -198 C N 125.420 -199 G H 7.800 -199 G HA2 4.160 -199 G HA3 4.160 -199 G C 174.090 -199 G CA 45.770 -199 G N 112.060 -200 I H 7.320 -200 I HA 4.390 -200 I HB 1.900 -200 I HG12 1.320 -200 I HG13 1.080 -200 I HG2 0.870 -200 I HD1 0.720 -200 I C 175.860 -200 I CA 60.330 -200 I CG1 27.100 -200 I CG2 18.100 -200 I CD1 13.570 -200 I N 117.300 -201 G H 7.670 -201 G HA2 4.080 -201 G HA3 4.080 -201 G C 173.600 -201 G CA 45.380 -201 G N 111.860 -202 G H 8.370 -202 G HA2 3.860 -202 G HA3 3.860 -202 G C 175.030 -202 G CA 43.990 -203 I HA 4.450 -203 I HB 2.220 -203 I HG2 0.820 -203 I HD1 0.910 -203 I C 176.770 -203 I CA 61.170 -203 I CG2 17.610 -203 I CD1 13.940 -204 G H 8.480 -204 G HA2 4.110 -204 G HA3 3.560 -204 G C 173.740 -204 G CA 45.920 -204 G N 111.310 -205 V H 7.130 -205 V HA 4.070 -205 V HB 1.630 -205 V HG1 0.680 -205 V HG2 0.360 -205 V C 175.270 -205 V CA 61.440 -205 V CG1 21.200 -205 V CG2 21.560 -205 V N 119.710 -206 C H 8.360 -206 C HA 4.620 -209 P C 176.550 -209 P CA 62.410 -209 P CB 32.290 -210 E H 8.530 -210 E HA 3.930 -210 E HB2 1.880 -210 E HB3 1.880 -210 E HG2 2.180 -210 E HG3 2.180 -210 E C 175.000 -210 E CA 56.990 -210 E CB 30.130 -210 E CG 35.550 -210 E N 120.140 -211 A H 7.820 -211 A HA 4.020 - -S2 -5 0.62705430662 K -77 0.667723070027 T -122 0.600761136108 Q -123 0.717191386345 G -127 0.880194310464 G -147 0.911611174152 A -158 0.885503325128 A -159 0.879389433097 A -169 0.902444902464 I - -pH -7.10 diff --git a/train_model/shifts/R165_bmr6786.tab b/train_model/shifts/R165_bmr6786.tab deleted file mode 100644 index 14e0a3d..0000000 --- a/train_model/shifts/R165_bmr6786.tab +++ /dev/null @@ -1,1351 +0,0 @@ -DATA SEQUENCE LFDKKHLVSPADALPGRNTPMPVATLHAVNGHSMTNVPDGMEIAIFAMGWGVERLFWQLPGVYSTAAGYTGGYTPTYREVSSGDTGHAEAVRIVYDPSVISYEQLLQVFWENHDPAQGMRQHGTQYSAIYPLTPEQDAAARASLEFQAAMLAADDDRHITEIANATPFYYAEDDHQQYLHKNPYGYGGIGVSLPEA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -2 L CA 55.720 -2 L CB 42.360 -2 L CG 27.320 -2 L CD1 25.230 -3 F H 8.140 -3 F HA 4.440 -3 F HB2 3.010 -3 F HB3 3.010 -3 F C 175.040 -3 F CA 58.120 -3 F CB 39.220 -3 F N 119.560 -4 D H 7.790 -4 D C 175.970 -4 D CA 53.940 -4 D CB 41.870 -4 D N 122.200 -5 K H 8.230 -5 K HA 4.080 -5 K HB2 1.980 -5 K HB3 1.980 -5 K HG2 1.660 -5 K HG3 1.660 -5 K C 177.110 -5 K CA 57.030 -5 K CB 32.770 -5 K CG 25.310 -5 K CD 29.360 -5 K CE 42.080 -5 K N 122.110 -6 K H 8.380 -6 K HA 4.540 -6 K C 176.160 -6 K CA 56.520 -6 K CB 32.320 -6 K CG 24.990 -6 K CD 29.530 -6 K CE 41.700 -6 K N 120.480 -7 H H 7.960 -7 H HA 4.540 -7 H HB2 2.910 -7 H HB3 2.910 -7 H CA 55.520 -7 H CB 31.030 -7 H N 117.980 -8 L H 8.010 -8 L HA 4.320 -8 L HB2 1.540 -8 L HB3 1.540 -8 L HD1 0.810 -8 L HD2 0.810 -8 L CA 54.300 -8 L CB 43.450 -8 L CG 25.620 -8 L CD1 25.020 -8 L CD2 25.020 -8 L N 121.610 -9 V H 7.800 -9 V HA 4.000 -9 V HB 2.090 -9 V HG1 0.930 -9 V HG2 0.700 -9 V C 173.750 -9 V CA 61.550 -9 V CB 32.520 -9 V CG1 19.870 -9 V CG2 20.810 -9 V N 122.350 -10 S H 8.490 -10 S HA 4.550 -10 S HB2 3.760 -10 S HB3 3.760 -10 S C 174.190 -10 S CA 56.100 -10 S CB 63.100 -11 P C 178.430 -11 P CA 65.240 -11 P CB 30.950 -11 P CG 27.050 -11 P CD 49.920 -12 A H 7.560 -12 A HA 3.930 -12 A HB 1.230 -12 A C 178.160 -12 A CA 53.750 -12 A CB 18.870 -12 A N 116.880 -13 D H 7.400 -13 D HA 4.540 -13 D HB2 2.540 -13 D HB3 2.540 -13 D C 175.170 -13 D CA 53.730 -13 D CB 42.060 -13 D N 115.430 -14 A H 6.940 -14 A HA 4.420 -14 A HB 1.220 -14 A CA 51.240 -14 A CB 19.780 -14 A N 122.150 -15 L H 7.460 -15 L HA 3.630 -15 L CA 53.580 -15 L CB 39.850 -16 P C 178.150 -16 P CA 64.020 -16 P CG 27.160 -17 G H 8.400 -17 G HA2 3.920 -17 G HA3 3.150 -17 G C 172.780 -17 G CA 45.690 -17 G N 107.040 -18 R H 7.730 -18 R HA 4.770 -18 R HB2 3.150 -18 R HB3 3.150 -18 R C 175.120 -18 R CA 54.230 -18 R CB 29.340 -19 N C 174.940 -19 N CA 53.060 -19 N CB 38.860 -20 T H 6.920 -20 T HA 4.490 -20 T HB 3.970 -20 T HG2 1.180 -20 T C 171.800 -20 T CA 58.260 -20 T CB 69.640 -20 T CG2 21.740 -21 P C 176.740 -21 P CA 61.500 -21 P CB 32.870 -21 P CG 27.570 -21 P CD 51.080 -22 M H 8.690 -22 M HA 4.630 -22 M HE 2.160 -22 M C 175.060 -22 M CA 52.410 -22 M CB 32.300 -22 M CE 17.210 -23 P C 176.310 -23 P CA 62.990 -23 P CB 31.640 -23 P CG 28.040 -23 P CD 51.470 -24 V H 7.980 -24 V HA 4.200 -24 V HB 1.660 -24 V HG1 0.540 -24 V HG2 0.790 -24 V C 175.080 -24 V CA 60.530 -24 V CB 35.070 -24 V CG1 21.320 -24 V CG2 21.590 -24 V N 122.930 -25 A H 9.580 -25 A HA 4.060 -25 A HB 1.380 -25 A C 177.140 -25 A CA 52.190 -25 A CB 19.320 -25 A N 130.810 -26 T H 7.930 -26 T HA 3.930 -26 T HB 4.010 -26 T HG2 1.190 -26 T C 175.820 -26 T CA 64.880 -26 T CB 69.330 -26 T CG2 22.680 -26 T N 110.950 -27 L H 7.650 -27 L HA 4.890 -27 L HB2 1.500 -27 L HB3 0.950 -27 L HG 1.430 -27 L HD1 0.770 -27 L HD2 0.670 -27 L C 176.660 -27 L CA 52.720 -27 L CB 44.640 -27 L CG 25.990 -27 L CD1 25.180 -27 L CD2 21.590 -27 L N 117.640 -28 H H 9.170 -28 H HA 4.090 -28 H HB2 3.020 -28 H HB3 2.710 -28 H C 178.030 -28 H CA 58.020 -28 H CB 32.680 -28 H N 125.490 -29 A H 8.460 -29 A HA 3.800 -29 A HB 1.110 -29 A C 176.750 -29 A CA 54.230 -29 A CB 19.200 -29 A N 129.050 -30 V H 7.680 -30 V HA 2.840 -30 V HB 1.160 -30 V HG1 0.310 -30 V HG2 -0.120 -30 V C 177.610 -30 V CA 63.490 -30 V CB 31.240 -30 V CG1 20.490 -30 V CG2 18.780 -30 V N 113.670 -31 N H 7.570 -31 N HA 4.430 -31 N HB2 2.180 -31 N HB3 2.180 -31 N C 176.780 -31 N CA 51.640 -31 N N 112.690 -32 G H 7.480 -32 G C 173.890 -32 G CA 46.530 -32 G N 105.500 -33 H H 8.150 -33 H HA 4.720 -33 H HB2 2.650 -33 H HB3 2.100 -33 H C 174.300 -33 H CA 51.650 -33 H CB 28.630 -33 H N 117.100 -34 S H 7.840 -34 S HA 4.160 -34 S HB2 3.980 -34 S HB3 3.980 -34 S C 177.140 -34 S CA 58.700 -34 S CB 63.360 -34 S N 111.430 -35 M H 8.230 -35 M HA 4.750 -35 M HE 2.260 -35 M C 177.480 -35 M CA 55.980 -35 M CB 33.280 -35 M CE 16.120 -35 M N 124.160 -36 T H 8.060 -36 T HA 4.330 -36 T HB 4.020 -36 T HG2 0.860 -36 T C 175.110 -36 T CA 62.000 -36 T CB 69.930 -36 T CG2 21.400 -36 T N 107.560 -37 N H 8.300 -37 N HA 4.320 -37 N HB2 2.670 -37 N HB3 2.670 -37 N C 174.430 -37 N CA 54.210 -37 N CB 39.410 -37 N N 121.380 -38 V H 8.260 -38 V HA 4.070 -38 V HB 1.830 -38 V HG1 0.510 -38 V HG2 0.720 -38 V C 173.300 -38 V CA 59.110 -38 V CB 32.700 -38 V CG1 20.810 -38 V CG2 20.960 -39 P C 174.990 -39 P CA 62.400 -39 P CB 32.080 -39 P CG 26.940 -40 D H 8.090 -40 D HA 4.100 -40 D HB2 2.440 -40 D HB3 2.440 -40 D C 177.130 -40 D CA 56.140 -40 D N 120.760 -41 G H 8.520 -41 G HA2 4.120 -41 G HA3 3.510 -41 G C 174.640 -41 G CA 45.110 -41 G N 112.220 -42 M H 7.780 -42 M HA 4.490 -42 M HE 1.740 -42 M C 174.200 -42 M CA 56.590 -42 M CB 31.930 -42 M CG 35.460 -42 M CE 18.780 -42 M N 117.570 -43 E H 8.150 -43 E HA 4.290 -43 E HG2 1.830 -43 E HG3 1.830 -43 E C 172.820 -43 E CA 54.580 -43 E CB 33.850 -43 E CG 36.690 -43 E N 118.220 -44 I H 7.490 -44 I HA 5.210 -44 I HB 1.330 -44 I HG2 0.520 -44 I HD1 0.670 -44 I C 175.580 -44 I CA 59.550 -44 I CB 41.140 -44 I CG1 28.470 -44 I CG2 18.780 -44 I CD1 14.560 -44 I N 117.140 -45 A H 9.510 -45 A HA 4.880 -45 A HB 1.070 -45 A C 174.980 -45 A CA 50.080 -45 A CB 23.090 -45 A N 127.890 -46 I H 7.350 -46 I HA 4.940 -46 I HB 1.710 -46 I HG2 0.730 -46 I HD1 0.640 -46 I C 175.170 -46 I CA 59.800 -46 I CB 40.420 -46 I CG2 18.460 -46 I CD1 13.460 -46 I N 118.590 -47 F H 7.890 -47 F HB2 3.100 -47 F HB3 2.290 -47 F C 173.140 -47 F CA 55.370 -47 F CB 45.790 -47 F N 122.720 -48 A H 9.420 -48 A HA 5.170 -48 A HB 1.600 -48 A C 175.780 -48 A CA 52.010 -48 A CB 22.880 -48 A N 124.480 -49 M H 9.510 -49 M HE 1.610 -49 M CA 54.370 -49 M CE 15.960 -49 M N 120.790 -50 G H 9.500 -53 W HA 4.020 -53 W C 180.660 -53 W CA 56.960 -54 G H 7.510 -54 G C 175.950 -54 G CA 46.280 -54 G N 104.230 -55 V H 7.030 -55 V HA 3.410 -55 V HB 1.950 -55 V HG1 1.230 -55 V HG2 0.810 -55 V C 177.260 -55 V CA 65.600 -55 V CB 32.560 -55 V N 122.150 -56 E H 8.800 -56 E HA 3.900 -56 E HB2 2.470 -56 E HB3 2.470 -56 E C 177.420 -56 E CA 61.170 -56 E CB 28.700 -56 E CG 37.130 -56 E N 119.250 -57 R H 6.290 -57 R HD2 3.020 -57 R HD3 2.800 -57 R C 176.070 -57 R CA 56.870 -57 R CB 30.740 -57 R CG 26.380 -57 R CD 44.240 -57 R N 115.350 -58 L H 6.820 -58 L HA 3.490 -58 L HB2 1.300 -58 L HB3 1.300 -58 L HG 0.800 -58 L HD1 0.440 -58 L HD2 0.300 -58 L C 178.510 -58 L CA 57.300 -58 L CB 42.000 -58 L CG 26.100 -58 L CD1 24.090 -58 L CD2 25.020 -58 L N 117.060 -59 F H 7.000 -59 F HA 4.330 -59 F HB2 2.920 -59 F HB3 2.920 -59 F C 178.840 -59 F CA 61.730 -59 F CB 41.210 -59 F N 110.090 -60 W H 8.530 -60 W HA 4.530 -60 W HB2 3.780 -60 W HB3 3.380 -60 W C 177.680 -60 W CA 60.020 -60 W CB 24.840 -60 W N 115.970 -61 Q H 6.840 -61 Q HA 4.380 -61 Q HB2 2.180 -61 Q HB3 1.830 -61 Q HG2 2.410 -61 Q HG3 2.180 -61 Q C 176.160 -61 Q CA 56.010 -61 Q CB 30.630 -61 Q CG 35.310 -61 Q N 117.670 -62 L H 7.380 -62 L HA 4.450 -62 L HD1 0.700 -62 L C 175.000 -62 L CA 52.940 -62 L CB 41.330 -62 L CD1 22.370 -63 P C 176.350 -63 P CA 63.490 -63 P CG 27.950 -64 G H 8.580 -64 G HA2 4.320 -64 G HA3 3.540 -64 G C 175.230 -64 G CA 45.990 -64 G N 109.010 -65 V H 7.680 -65 V HA 4.080 -65 V HB 2.430 -65 V HG1 0.890 -65 V HG2 1.050 -65 V C 175.420 -65 V CA 64.150 -65 V CB 31.340 -65 V CG1 22.570 -65 V CG2 23.310 -65 V N 122.550 -66 Y H 9.600 -66 Y HA 4.310 -66 Y HB2 3.110 -66 Y HB3 2.540 -66 Y C 176.430 -66 Y CA 60.120 -66 Y CB 40.960 -66 Y N 132.510 -67 S H 8.220 -67 S HA 3.960 -67 S HB2 3.770 -67 S HB3 3.770 -67 S C 171.240 -67 S CA 57.580 -67 S CB 64.870 -67 S N 111.120 -68 T H 7.000 -68 T HA 5.620 -68 T HB 4.410 -68 T HG2 1.320 -68 T C 172.260 -68 T CA 60.210 -68 T CB 72.730 -68 T CG2 22.990 -68 T N 109.730 -69 A H 8.040 -69 A HA 4.790 -69 A HB 1.370 -69 A C 175.930 -69 A CA 51.660 -69 A CB 23.540 -69 A N 116.650 -70 A H 9.350 -70 A HA 4.660 -70 A HB 0.270 -70 A C 178.040 -70 A CA 50.480 -70 A N 125.980 -71 G H 8.810 -71 G HA2 3.440 -71 G HA3 3.170 -71 G C 169.360 -71 G CA 47.110 -71 G N 111.910 -72 Y H 8.690 -72 Y HA 5.520 -72 Y C 174.720 -72 Y CA 52.940 -72 Y CB 41.070 -72 Y N 119.570 -73 T H 8.450 -73 T HA 4.490 -73 T HB 3.830 -73 T HG2 0.330 -73 T C 172.370 -73 T CA 61.880 -73 T N 115.730 -74 G H 7.470 -74 G HA2 4.040 -74 G HA3 3.480 -74 G C 173.840 -74 G CA 44.070 -74 G N 108.350 -75 G H 8.900 -75 G C 173.920 -75 G CA 41.530 -75 G N 111.650 -76 Y H 7.560 -76 Y HA 4.580 -76 Y HB2 2.130 -76 Y HB3 2.130 -76 Y C 176.170 -76 Y CA 58.060 -76 Y CB 40.970 -76 Y N 117.890 -77 T H 6.520 -77 T HA 4.070 -77 T HB 3.290 -77 T HG2 0.820 -80 P C 174.640 -80 P CA 62.350 -80 P CB 33.680 -81 T H 8.110 -81 T HA 4.630 -81 T HG2 1.090 -81 T C 175.750 -81 T CA 58.620 -81 T CB 71.840 -81 T N 106.350 -82 Y H 11.630 -82 Y HA 3.710 -82 Y HB2 2.880 -82 Y HB3 2.880 -82 Y C 179.650 -82 Y CA 63.160 -82 Y CB 37.740 -82 Y N 125.420 -83 R H 8.350 -83 R HA 3.730 -83 R C 179.870 -83 R CA 58.900 -83 R CB 29.890 -83 R CG 27.570 -83 R CD 45.070 -83 R N 118.310 -84 E H 7.430 -84 E HA 3.700 -84 E C 180.480 -84 E CA 58.870 -84 E CB 29.410 -84 E CG 37.210 -84 E N 118.850 -85 V H 8.550 -85 V HA 3.260 -85 V HB 1.350 -85 V HG1 0.420 -85 V HG2 0.000 -85 V C 180.410 -85 V CA 65.740 -85 V CB 30.910 -85 V CG1 20.180 -85 V CG2 21.120 -85 V N 122.730 -86 S H 8.450 -86 S HA 3.480 -86 S C 174.060 -86 S CA 60.450 -86 S CB 62.950 -86 S N 116.000 -87 S H 7.180 -87 S HA 4.150 -87 S HB2 4.000 -87 S HB3 4.000 -87 S C 175.420 -87 S CA 60.380 -87 S N 115.210 -88 G H 7.430 -88 G HA2 4.410 -88 G HA3 3.460 -88 G C 175.650 -88 G CA 46.670 -88 G N 108.370 -89 D H 8.110 -89 D HA 4.690 -89 D HB2 3.020 -89 D HB3 2.440 -89 D C 175.800 -89 D CA 56.000 -89 D CB 39.710 -89 D N 117.840 -90 T H 8.160 -90 T HA 5.210 -90 T HB 3.710 -90 T HG2 0.890 -90 T C 175.960 -90 T CA 61.650 -90 T N 105.410 -91 G H 6.700 -91 G C 173.580 -91 G CA 45.980 -91 G N 109.000 -92 H H 8.010 -92 H C 175.170 -92 H CA 56.640 -92 H CB 33.000 -92 H N 120.570 -93 A H 9.490 -93 A HA 4.530 -93 A HB 1.210 -93 A C 178.370 -93 A CA 50.170 -93 A N 121.930 -94 E H 9.080 -94 E C 177.010 -94 E CA 58.300 -94 E N 119.740 -95 A H 9.590 -95 A HA 5.490 -95 A HB 1.210 -95 A C 174.590 -95 A CA 50.880 -95 A CB 25.290 -95 A N 129.760 -96 V H 8.890 -96 V HA 5.330 -96 V HB 1.790 -96 V HG1 0.980 -96 V HG2 0.980 -96 V C 172.900 -96 V CA 59.340 -96 V CB 36.190 -96 V CG1 22.210 -96 V N 113.500 -97 R H 8.370 -97 R HA 4.310 -97 R C 175.090 -97 R CA 53.600 -97 R CB 32.070 -97 R N 125.190 -98 I H 9.450 -98 I HA 4.540 -98 I HB 1.700 -98 I HG12 0.610 -98 I HG13 0.610 -98 I HG2 0.960 -98 I HD1 -0.460 -98 I C 174.760 -98 I CA 59.940 -98 I CB 41.280 -98 I CG1 29.000 -98 I CD1 14.870 -98 I N 129.670 -99 V H 8.510 -99 V HA 5.120 -99 V HB 2.320 -99 V HG1 0.920 -99 V HG2 0.920 -99 V C 176.180 -99 V CA 60.840 -99 V CB 31.870 -99 V CG1 23.770 -99 V N 127.160 -100 Y H 9.360 -100 Y HA 5.530 -100 Y HB2 2.690 -100 Y HB3 2.690 -100 Y C 171.270 -100 Y CA 54.780 -100 Y N 125.520 -101 D H 8.430 -101 D HA 4.970 -101 D HB2 3.160 -101 D HB3 2.600 -101 D C 175.490 -101 D CA 49.510 -102 P C 177.960 -102 P CA 63.090 -102 P CB 32.060 -102 P CG 27.490 -103 S H 8.380 -103 S HA 4.330 -103 S HB2 3.900 -103 S HB3 3.900 -103 S C 174.100 -103 S CA 60.210 -103 S CB 63.450 -103 S N 115.170 -104 V H 8.170 -104 V HA 4.010 -104 V HB 1.960 -104 V HG1 0.880 -104 V HG2 0.880 -104 V C 174.870 -104 V CA 64.030 -104 V CB 34.850 -104 V CG1 21.310 -104 V N 122.960 -105 I H 8.680 -105 I HA 4.620 -105 I HG2 0.850 -105 I HD1 0.770 -105 I C 170.850 -105 I CA 59.120 -105 I CB 41.500 -105 I CG1 30.410 -105 I CG2 15.960 -105 I CD1 15.340 -105 I N 121.730 -106 S H 8.300 -106 S HA 4.850 -106 S HB2 4.420 -106 S HB3 4.000 -106 S C 175.910 -106 S CA 55.940 -106 S CB 66.710 -106 S N 118.830 -107 Y H 9.380 -107 Y HA 4.480 -107 Y HB2 3.500 -107 Y HB3 2.780 -107 Y C 177.610 -107 Y CA 62.220 -107 Y CB 37.850 -107 Y N 121.890 -108 E H 8.490 -108 E HA 4.590 -108 E C 179.640 -108 E CA 60.200 -108 E CB 28.840 -108 E N 115.750 -109 Q H 7.900 -109 Q HA 4.010 -109 Q HB2 2.060 -109 Q HB3 1.850 -109 Q HG2 2.370 -109 Q HG3 2.370 -109 Q C 179.640 -109 Q CA 59.090 -109 Q CB 29.130 -109 Q CG 35.610 -109 Q N 120.030 -110 L H 7.840 -110 L HA 3.920 -110 L HB2 1.930 -110 L HB3 0.960 -110 L HG 1.460 -110 L HD1 -0.130 -110 L HD2 0.710 -110 L C 178.620 -110 L CA 58.370 -110 L CB 40.850 -110 L CG 26.720 -110 L CD1 25.340 -110 L CD2 23.930 -110 L N 121.530 -111 L H 8.330 -111 L HA 3.570 -111 L HD1 0.750 -111 L HD2 0.750 -111 L C 177.970 -111 L CA 56.890 -111 L CB 41.640 -111 L CG 26.490 -111 L N 118.070 -112 Q H 7.480 -112 Q HA 4.030 -112 Q HB2 2.080 -112 Q HB3 2.080 -112 Q HG2 2.450 -112 Q HG3 2.330 -112 Q C 177.230 -112 Q CA 59.390 -112 Q CB 27.800 -112 Q CG 33.330 -112 Q N 117.800 -113 V H 7.150 -113 V HA 3.260 -113 V HB 2.150 -113 V HG1 0.220 -113 V HG2 0.890 -113 V C 178.690 -113 V CA 66.020 -113 V CB 30.940 -113 V CG1 22.060 -113 V CG2 22.210 -113 V N 117.930 -114 F H 7.800 -114 F HA 3.980 -114 F HB2 1.660 -114 F HB3 1.660 -114 F C 176.920 -114 F CA 60.460 -114 F CB 37.990 -114 F N 120.740 -115 W H 8.470 -115 W HA 4.640 -115 W HB2 2.800 -115 W HB3 2.800 -115 W C 177.130 -115 W CA 59.820 -115 W CB 29.720 -115 W N 118.690 -116 E H 7.560 -116 E HA 4.340 -116 E CA 57.230 -116 E CB 30.340 -116 E CG 37.660 -116 E N 107.850 -117 N H 7.040 -117 N HA 4.840 -117 N HB2 2.660 -117 N HB3 2.280 -117 N CA 53.870 -117 N CB 41.160 -117 N N 112.840 -118 H H 7.530 -118 H HA 4.540 -118 H N 113.610 -119 D H 8.950 -120 P C 175.040 -120 P CA 63.520 -120 P CB 32.320 -120 P CG 27.150 -121 A H 8.360 -121 A HA 4.990 -121 A HB 1.150 -121 A C 177.230 -121 A CA 51.260 -121 A CB 20.510 -122 Q C 176.740 -122 Q CA 56.260 -122 Q CG 34.560 -123 G H 8.350 -124 M HE 2.020 -124 M CE 18.460 -125 R H 8.090 -125 R HA 4.680 -125 R N 119.830 -126 Q H 8.470 -126 Q HA 4.410 -130 H C 174.480 -130 H CA 55.960 -131 G H 8.260 -131 G C 174.910 -131 G CA 45.300 -131 G N 110.550 -132 T H 8.560 -132 T HA 4.160 -132 T C 176.710 -132 T CA 63.740 -132 T CB 69.550 -132 T N 111.910 -133 Q H 10.020 -133 Q C 174.380 -133 Q CA 56.300 -133 Q CG 30.890 -133 Q N 123.630 -134 Y H 7.240 -134 Y HA 5.090 -136 S C 176.520 -136 S CA 56.440 -136 S CB 62.180 -137 A H 10.230 -137 A HA 5.130 -137 A HB 1.090 -137 A C 173.810 -137 A CA 52.720 -137 A CB 23.390 -137 A N 132.810 -138 I H 8.290 -138 I HA 3.730 -138 I C 173.880 -138 I CA 60.980 -138 I CB 41.210 -138 I N 118.590 -139 Y H 6.470 -139 Y HA 5.880 -139 Y HB2 2.550 -139 Y HB3 2.550 -139 Y C 174.040 -139 Y CA 53.540 -139 Y CB 38.960 -140 P C 177.230 -140 P CA 62.990 -140 P CB 33.530 -140 P CG 28.570 -141 L H 8.700 -141 L HA 4.370 -141 L HD1 0.780 -141 L C 176.840 -141 L CA 55.380 -141 L CB 44.930 -141 L CG 28.620 -141 L CD1 25.660 -141 L N 122.580 -142 T H 7.020 -142 T HA 4.880 -142 T HB 4.700 -142 T HG2 1.070 -142 T C 173.350 -142 T CA 57.430 -142 T CB 70.320 -143 P C 179.450 -143 P CA 64.590 -143 P CB 31.980 -143 P CG 27.900 -144 E H 8.660 -144 E HA 4.030 -144 E HB2 1.910 -144 E HB3 1.910 -144 E HG2 2.420 -144 E HG3 2.100 -144 E C 180.900 -144 E CA 60.790 -144 E CB 28.480 -144 E CG 37.450 -144 E N 118.470 -145 Q H 7.930 -145 Q HA 3.980 -145 Q C 177.870 -145 Q CA 58.790 -145 Q CB 28.630 -145 Q CG 32.580 -145 Q N 120.180 -146 D H 8.130 -146 D HA 4.040 -146 D HB2 2.800 -146 D HB3 2.450 -146 D C 177.300 -146 D CA 58.360 -146 D CB 42.810 -146 D N 120.400 -147 A H 8.120 -147 A HA 4.080 -147 A HB 1.510 -147 A C 181.410 -147 A CA 55.400 -147 A CB 18.180 -147 A N 118.950 -148 A H 7.720 -148 A HA 4.260 -148 A HB 1.700 -148 A C 181.410 -148 A CA 54.800 -148 A CB 18.760 -148 A N 120.260 -149 A H 9.510 -149 A HA 4.260 -149 A HB 1.710 -149 A C 181.250 -149 A CA 55.440 -149 A CB 19.190 -149 A N 123.160 -150 R H 8.590 -150 R HA 3.830 -150 R C 179.300 -150 R CA 60.400 -150 R CB 29.580 -150 R CD 42.810 -150 R N 118.990 -151 A H 7.990 -151 A HA 4.310 -151 A HB 1.540 -151 A C 180.720 -151 A CA 55.230 -151 A CB 17.830 -151 A N 121.430 -152 S H 8.370 -152 S HA 4.130 -152 S C 175.310 -152 S CA 61.800 -152 S N 114.550 -153 L H 7.790 -153 L HA 4.040 -153 L N 126.550 -154 E H 7.160 -154 E HA 3.910 -154 E HB2 2.140 -154 E HB3 2.140 -156 F C 177.580 -156 F CA 62.330 -156 F CB 37.760 -157 Q H 8.580 -157 Q HA 3.970 -157 Q C 178.730 -157 Q CA 58.410 -157 Q CB 29.250 -157 Q N 117.980 -158 A H 7.300 -158 A HA 4.050 -158 A HB 1.380 -158 A C 176.190 -158 A CA 54.750 -158 A CB 18.000 -158 A N 119.880 -159 A H 7.760 -159 A HA 4.050 -159 A C 177.600 -159 A CA 53.280 -160 M C 178.320 -160 M CA 60.070 -161 L H 7.570 -161 L HA 4.010 -161 L C 181.200 -161 L CA 57.830 -161 L CB 41.480 -161 L CG 27.510 -161 L CD1 25.160 -161 L CD2 24.430 -161 L N 119.590 -162 A H 7.890 -162 A HA 4.090 -162 A HB 1.390 -162 A C 177.810 -162 A CA 53.950 -162 A CB 17.720 -162 A N 121.830 -163 A H 7.360 -163 A HA 4.350 -163 A HB 1.360 -163 A C 176.360 -163 A CA 51.300 -163 A CB 18.580 -163 A N 120.790 -164 D H 7.870 -164 D HA 4.180 -164 D HB2 2.620 -164 D HB3 2.640 -164 D C 174.050 -164 D CA 55.520 -164 D CB 39.140 -164 D N 114.980 -165 D H 8.020 -165 D HA 4.600 -165 D HB2 2.230 -165 D HB3 2.230 -165 D C 175.250 -165 D CA 52.810 -165 D CB 41.330 -165 D N 119.180 -166 D H 7.990 -166 D HA 4.370 -166 D HB2 2.570 -166 D HB3 2.570 -166 D C 176.940 -166 D CA 53.440 -166 D CB 40.420 -166 D N 121.970 -167 R H 7.600 -167 R HA 4.110 -167 R C 175.980 -167 R CA 56.630 -167 R CB 32.000 -167 R CG 27.350 -167 R CD 43.810 -167 R N 119.600 -168 H H 8.380 -168 H HA 4.660 -168 H HB2 3.040 -168 H HB3 3.040 -168 H C 175.060 -168 H CA 54.740 -168 H N 118.530 -169 I H 8.740 -169 I HA 3.770 -169 I HB 1.750 -169 I HD1 0.930 -169 I CD1 15.180 -171 T H 7.750 -171 T CA 64.610 -171 T N 122.470 -172 E H 8.230 -172 E HA 4.270 -172 E HG2 1.830 -172 E HG3 1.830 -172 E C 174.280 -172 E CA 54.690 -172 E CB 31.570 -172 E CG 36.310 -172 E N 129.160 -173 I H 8.160 -173 I HA 4.880 -173 I HB 1.630 -173 I HG2 0.620 -173 I HD1 0.820 -173 I C 175.160 -173 I CA 60.810 -173 I CB 37.860 -173 I CG1 28.200 -173 I CG2 17.530 -173 I CD1 14.710 -173 I N 123.910 -174 A H 7.960 -174 A HA 4.620 -174 A HB 1.280 -174 A C 175.260 -174 A CA 50.410 -174 A CB 22.370 -174 A N 129.580 -175 N H 8.220 -175 N HA 4.380 -175 N HB2 2.780 -175 N HB3 2.600 -175 N C 176.510 -175 N CA 53.830 -175 N CB 38.280 -175 N N 117.360 -176 A H 7.730 -176 A HA 3.980 -176 A HB 1.230 -176 A C 177.670 -176 A CA 53.400 -176 A CB 18.820 -176 A N 123.460 -177 T H 8.670 -177 T HA 4.470 -177 T HB 4.610 -177 T HG2 1.180 -177 T C 171.500 -177 T CA 59.830 -177 T CB 67.780 -178 P C 176.010 -178 P CA 65.270 -178 P CB 31.410 -179 F H 8.560 -179 F HA 4.050 -179 F HB2 1.760 -179 F HB3 1.760 -179 F C 173.270 -179 F CA 57.170 -179 F CB 39.700 -179 F N 126.240 -180 Y H 7.910 -180 Y HA 4.740 -180 Y HB2 2.470 -180 Y HB3 2.470 -180 Y C 174.010 -180 Y CA 55.140 -180 Y CB 39.090 -180 Y N 128.130 -181 Y H 9.370 -181 Y C 175.330 -181 Y CA 60.030 -181 Y CB 38.560 -181 Y N 123.910 -182 A H 7.830 -182 A HA 3.870 -182 A HB 0.950 -182 A C 175.890 -182 A CA 50.790 -182 A CB 19.970 -182 A N 121.410 -183 E H 11.400 -183 E C 177.770 -183 E CA 57.900 -183 E CB 31.050 -183 E CG 37.630 -183 E N 120.310 -184 D H 8.760 -184 D HA 4.350 -184 D HB2 2.530 -184 D HB3 2.530 -184 D C 178.030 -184 D CA 58.730 -184 D CB 42.810 -184 D N 121.890 -185 D H 8.280 -185 D HA 4.150 -185 D HB2 2.400 -185 D HB3 2.050 -185 D C 176.950 -185 D CA 56.220 -185 D CB 40.460 -185 D N 112.270 -186 H H 7.770 -186 H HA 4.560 -186 H HB2 3.010 -186 H HB3 3.010 -186 H C 176.380 -186 H CA 58.190 -186 H N 112.660 -187 Q H 7.500 -187 Q HA 4.300 -187 Q HB2 2.750 -187 Q HB3 2.750 -187 Q HG2 2.020 -187 Q HG3 2.020 -187 Q C 176.520 -187 Q CA 55.190 -187 Q N 119.780 -188 Q H 10.530 -188 Q HA 4.050 -188 Q HB2 1.970 -188 Q HB3 1.970 -188 Q C 177.070 -188 Q CA 58.480 -188 Q CB 25.860 -188 Q N 122.900 -189 Y H 7.480 -189 Y C 178.000 -189 Y CA 63.080 -189 Y CB 39.630 -189 Y N 118.930 -190 L H 10.120 -190 L HA 4.130 -190 L HB2 1.710 -190 L HB3 1.710 -190 L HD1 0.860 -190 L HD2 0.860 -190 L C 178.160 -190 L CA 55.870 -190 L CB 41.140 -190 L CG 25.750 -190 L N 114.850 -191 H H 7.660 -191 H HA 4.400 -191 H HB2 2.690 -191 H HB3 2.690 -191 H C 176.290 -191 H CA 58.690 -191 H CB 32.190 -191 H N 118.010 -192 K H 6.860 -192 K HA 3.570 -192 K C 176.510 -192 K CA 58.020 -192 K CB 33.920 -192 K CG 26.140 -192 K CD 31.180 -192 K CE 42.280 -192 K N 117.400 -193 N H 7.900 -193 N HA 4.700 -193 N C 172.200 -193 N CA 49.990 -193 N CB 38.250 -194 P HA 4.420 -194 P C 177.020 -194 P CA 63.920 -194 P CB 31.770 -194 P CG 27.040 -194 P CD 50.070 -195 Y H 7.710 -195 Y HA 4.620 -195 Y HB2 3.290 -195 Y HB3 2.280 -195 Y C 176.690 -195 Y CA 56.680 -195 Y N 116.130 -196 G H 7.700 -196 G HA2 4.140 -196 G HA3 3.350 -196 G C 171.600 -196 G CA 45.350 -196 G N 108.180 -197 Y H 7.880 -197 Y HA 3.840 -201 G C 174.420 -201 G CA 45.200 -202 G H 8.140 -202 G C 174.130 -202 G CA 45.530 -202 G N 108.090 -203 I H 8.000 -203 I HA 4.200 -203 I C 176.870 -203 I CA 61.200 -203 I CG1 27.280 -203 I N 118.970 -204 G H 8.390 -204 G C 173.820 -204 G CA 45.540 -204 G N 111.780 -205 V H 7.790 -205 V HA 4.130 -205 V C 175.900 -205 V CA 61.780 -205 V CB 33.000 -205 V N 117.930 -206 S H 8.320 -206 S HA 4.460 -206 S HB2 4.120 -206 S HB3 4.120 -206 S CA 57.730 -206 S CB 63.900 -206 S N 119.820 -207 L H 7.990 -209 P C 176.750 -209 P CA 62.820 -209 P CB 32.190 -209 P CG 27.550 -209 P CD 50.520 -210 E H 8.390 -210 E HA 4.130 -210 E HB2 1.900 -210 E HB3 1.900 -210 E HG2 2.210 -210 E HG3 2.210 -210 E C 175.240 -210 E CA 56.530 -210 E CB 30.260 -210 E CG 36.280 -210 E N 120.880 -211 A H 7.820 -211 A HA 4.020 -211 A HB 1.260 - -S2 -5 0.524743535478 K -71 0.927922378966 G -99 0.895215164947 V -123 0.658602316407 G -148 0.88257859764 A -149 0.878624696929 A -163 0.829764251886 A -172 0.839827258558 E -194 0.201712750712 P - -pH -7.10 diff --git a/train_model/shifts/R166_bmr5220.tab b/train_model/shifts/R166_bmr5220.tab deleted file mode 100644 index 91e5a48..0000000 --- a/train_model/shifts/R166_bmr5220.tab +++ /dev/null @@ -1,1171 +0,0 @@ -DATA SEQUENCE MGPMPKLADRKLCADQECSHPISMAVALQDYMAPDCRFLTIHRGQVVYVFSKLKGRGRLFWGGSVQGDYYGDLAARLGYFPSSIVREDQTLKPGKVDVKTDKWDFYCQ - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -0 M HA 4.080 -0 M HB2 2.210 -0 M HB3 2.210 -0 M HE 2.150 -0 M HG2 2.670 -0 M HG3 2.610 -0 M CA 55.050 -0 M CB 32.960 -0 M CE 17.040 -0 M CG 30.870 -1 G HA2 4.380 -1 G HA3 3.530 -1 G H 8.710 -1 G CA 44.170 -1 G N 112.440 -2 P HA 4.110 -2 P HB2 2.110 -2 P HB3 1.860 -2 P HD2 3.590 -2 P HD3 3.450 -2 P HG2 2.040 -2 P HG3 1.920 -2 P CA 63.130 -2 P CB 32.470 -2 P CD 49.890 -2 P CG 27.010 -3 M HA 5.050 -3 M HB2 1.950 -3 M HB3 1.770 -3 M HE 2.120 -3 M HG2 2.720 -3 M HG3 2.530 -3 M H 7.930 -3 M CA 51.950 -3 M CB 33.140 -3 M CE 17.380 -3 M CG 34.130 -3 M N 122.080 -4 P HA 4.230 -4 P HB2 2.220 -4 P HB3 1.510 -4 P HD2 3.870 -4 P HD3 3.280 -4 P HG2 1.980 -4 P HG3 1.880 -4 P CA 62.640 -4 P CB 31.850 -4 P CD 50.550 -4 P CG 27.870 -5 K HA 2.920 -5 K HB2 1.380 -5 K HB3 1.240 -5 K HD2 1.640 -5 K HD3 1.590 -5 K HE2 2.890 -5 K HE3 2.800 -5 K HG2 1.600 -5 K HG3 1.340 -5 K H 8.280 -5 K CA 56.350 -5 K CB 32.380 -5 K CD 29.590 -5 K CE 41.660 -5 K CG 24.560 -5 K N 119.430 -6 L HA 3.860 -6 L HB2 1.060 -6 L HB3 0.900 -6 L HD1 0.530 -6 L HD2 -0.070 -6 L HG 0.870 -6 L H 3.980 -6 L CA 54.810 -6 L CB 43.040 -6 L CD1 22.400 -6 L CD2 24.420 -6 L CG 26.390 -6 L N 118.060 -7 A HA 4.290 -7 A HB 1.720 -7 A H 6.570 -7 A CA 51.180 -7 A CB 25.550 -7 A N 112.970 -8 D HA 4.710 -8 D HB2 2.900 -8 D HB3 2.560 -8 D H 9.280 -8 D CA 55.820 -8 D CB 42.940 -8 D N 120.680 -9 R HA 5.210 -9 R HB2 2.000 -9 R HB3 1.580 -9 R HD2 3.300 -9 R HD3 3.110 -9 R HG2 1.650 -9 R HG3 1.560 -9 R H 7.820 -9 R HE 8.290 -9 R CA 54.800 -9 R CB 35.600 -9 R CD 42.700 -9 R CG 28.100 -9 R N 119.590 -9 R NE 85.280 -10 K HA 4.900 -10 K HB2 1.530 -10 K HB3 1.530 -10 K HG2 1.300 -10 K HG3 1.190 -10 K H 9.370 -10 K CA 54.180 -10 K CB 37.170 -10 K CG 23.830 -10 K N 118.110 -11 L HA 5.270 -11 L HB2 1.360 -11 L HB3 1.510 -11 L HD1 0.800 -11 L HD2 0.720 -11 L HG 1.320 -11 L H 8.890 -11 L CA 52.980 -11 L CB 43.850 -11 L CD1 24.830 -11 L CD2 23.680 -11 L CG 26.930 -11 L N 120.790 -12 C HA 5.090 -12 C HB2 4.100 -12 C HB3 3.370 -12 C H 9.170 -12 C CA 53.280 -12 C CB 50.250 -12 C N 118.760 -13 A HA 4.520 -13 A HB 1.250 -13 A H 10.340 -13 A CA 53.500 -13 A CB 19.540 -13 A N 123.750 -14 D HA 4.670 -14 D HB2 2.950 -14 D HB3 2.780 -14 D H 7.600 -14 D CA 52.200 -14 D CB 42.950 -14 D N 111.720 -15 Q HA 3.920 -15 Q HB2 2.170 -15 Q HB3 2.110 -15 Q HG2 2.470 -15 Q HG3 2.470 -15 Q H 9.000 -15 Q HE21 7.550 -15 Q HE22 6.900 -15 Q CA 58.920 -15 Q CB 28.580 -15 Q CG 33.750 -15 Q N 118.700 -15 Q NE2 111.980 -16 E HA 4.380 -16 E HB2 2.230 -16 E HB3 1.840 -16 E HG2 2.380 -16 E HG3 2.320 -16 E H 7.830 -16 E CA 55.520 -16 E CB 28.750 -16 E CG 35.270 -16 E N 114.300 -17 C HA 4.730 -17 C HB2 3.670 -17 C HB3 3.220 -17 C H 8.440 -17 C CA 58.560 -17 C N 120.560 -18 S HA 4.370 -18 S HB2 3.540 -18 S HB3 3.790 -18 S H 9.820 -18 S CA 59.350 -18 S CB 65.410 -18 S N 113.230 -19 H HA 4.990 -19 H HB2 3.310 -19 H HB3 2.740 -19 H HD2 7.310 -19 H HE1 8.450 -19 H H 8.170 -19 H CA 52.750 -19 H CB 29.520 -19 H CD2 120.290 -19 H CE1 136.350 -19 H N 120.900 -20 P HA 3.520 -20 P HB2 1.500 -20 P HB3 1.010 -20 P HD2 3.550 -20 P HD3 3.390 -20 P HG2 1.730 -20 P HG3 1.400 -20 P CA 63.000 -20 P CB 30.770 -20 P CD 50.040 -20 P CG 26.690 -21 I HA 4.340 -21 I HB 1.270 -21 I HD1 0.520 -21 I HG12 1.770 -21 I HG13 0.600 -21 I HG2 0.790 -21 I H 9.130 -21 I CA 62.030 -21 I CB 41.150 -21 I CD1 14.430 -21 I CG1 28.580 -21 I CG2 16.120 -21 I N 121.090 -22 S HA 4.930 -22 S HB2 3.830 -22 S HB3 3.830 -22 S H 7.620 -22 S CA 56.180 -22 S CB 65.420 -22 S N 109.420 -23 M HA 4.910 -23 M HB2 1.800 -23 M HB3 1.940 -23 M HE 1.840 -23 M HG2 2.200 -23 M HG3 2.040 -23 M H 8.560 -23 M CA 54.400 -23 M CB 35.560 -23 M CE 16.700 -23 M CG 31.830 -23 M N 117.560 -24 A HA 5.290 -24 A HB 1.190 -24 A H 9.430 -24 A CA 49.910 -24 A CB 23.380 -24 A N 128.140 -25 V HA 4.840 -25 V HB 1.800 -25 V HG1 0.870 -25 V HG2 0.840 -25 V H 8.400 -25 V CA 59.960 -25 V CB 34.920 -25 V CG1 21.650 -25 V CG2 20.440 -25 V N 119.140 -26 A HA 4.560 -26 A HB 1.400 -26 A H 8.810 -26 A CA 52.600 -26 A CB 19.550 -26 A N 127.830 -27 L HA 4.280 -27 L HB2 1.620 -27 L HB3 1.620 -27 L HD1 0.790 -27 L HD2 0.780 -27 L HG 1.570 -27 L H 9.750 -27 L CA 55.140 -27 L CB 43.200 -27 L CD1 22.030 -27 L CD2 25.370 -27 L CG 26.830 -27 L N 126.470 -28 Q HA 4.550 -28 Q HB2 2.230 -28 Q HB3 1.880 -28 Q H 7.420 -28 Q HE21 7.550 -28 Q HE22 6.880 -28 Q CA 53.440 -28 Q CB 33.250 -28 Q N 113.480 -28 Q NE2 111.630 -29 D HA 4.840 -29 D HB2 2.670 -29 D HB3 2.590 -29 D H 8.300 -29 D CA 54.230 -29 D CB 41.870 -29 D N 118.020 -30 Y HA 4.620 -30 Y HB2 2.640 -30 Y HB3 2.910 -30 Y HD1 7.400 -30 Y HD2 7.400 -30 Y HE1 6.930 -30 Y HE2 6.930 -30 Y H 9.140 -30 Y CA 58.260 -30 Y CB 42.980 -30 Y CD1 134.070 -30 Y CD2 134.070 -30 Y CE1 117.950 -30 Y CE2 117.950 -30 Y N 123.840 -31 M HA 4.500 -31 M HB2 1.720 -31 M HB3 1.720 -31 M HE 1.970 -31 M HG2 2.480 -31 M HG3 2.350 -31 M H 7.980 -31 M CA 52.750 -31 M CB 32.290 -31 M CE 17.090 -31 M CG 31.970 -31 M N 127.660 -32 A HA 4.040 -32 A HB 1.320 -32 A H 7.860 -32 A CA 50.880 -32 A CB 20.630 -32 A N 129.190 -33 P HA 4.250 -33 P HB2 2.140 -33 P HB3 1.690 -33 P HD2 3.780 -33 P HD3 3.230 -33 P HG2 1.510 -33 P HG3 1.340 -33 P CA 64.260 -33 P CB 32.510 -33 P CD 52.410 -33 P CG 27.010 -34 D HA 4.580 -34 D HB2 3.060 -34 D HB3 3.060 -34 D H 7.410 -34 D CA 53.420 -34 D CB 42.070 -34 D N 109.430 -35 C HA 4.750 -35 C HB2 3.640 -35 C HB3 3.350 -35 C H 8.730 -35 C CA 58.410 -35 C CB 41.850 -35 C N 115.530 -36 R HA 4.310 -36 R HB2 1.490 -36 R HB3 1.830 -36 R HD2 3.470 -36 R HD3 2.560 -36 R HG2 1.890 -36 R HG3 1.630 -36 R H 9.320 -36 R CA 58.420 -36 R CB 32.400 -36 R CD 44.420 -36 R CG 26.490 -36 R N 122.830 -37 F HA 5.390 -37 F HB2 3.780 -37 F HB3 3.120 -37 F HD1 7.350 -37 F HD2 7.350 -37 F HE1 6.840 -37 F HE2 6.840 -37 F HZ 6.580 -37 F H 8.440 -37 F CA 57.320 -37 F CB 42.350 -37 F CD1 133.240 -37 F CD2 133.240 -37 F CE1 130.650 -37 F CE2 130.650 -37 F CZ 129.420 -37 F N 116.150 -38 L HA 4.640 -38 L HB2 1.650 -38 L HB3 1.460 -38 L HD1 0.970 -38 L HD2 0.900 -38 L HG 1.570 -38 L H 9.140 -38 L CA 53.730 -38 L CB 45.150 -38 L CD1 24.790 -38 L CD2 23.350 -38 L CG 26.820 -38 L N 122.560 -39 T HA 4.920 -39 T HB 4.050 -39 T HG2 1.240 -39 T H 7.820 -39 T CA 62.970 -39 T CB 69.910 -39 T CG2 21.990 -39 T N 118.540 -40 I HA 4.400 -40 I HB 1.490 -40 I HD1 0.290 -40 I HG12 1.450 -40 I HG13 0.780 -40 I HG2 0.700 -40 I H 9.120 -40 I CA 59.810 -40 I CB 43.170 -40 I CD1 13.510 -40 I CG1 27.300 -40 I CG2 19.220 -40 I N 127.930 -41 H HA 5.260 -41 H HB2 3.190 -41 H HB3 2.880 -41 H HD2 7.210 -41 H HE1 8.540 -41 H H 8.760 -41 H CA 53.030 -41 H CB 30.610 -41 H CD2 119.810 -41 H CE1 136.090 -41 H N 123.450 -42 R HA 3.220 -42 R HB2 1.680 -42 R HB3 1.450 -42 R HD2 3.170 -42 R HD3 3.170 -42 R HG2 1.430 -42 R HG3 1.320 -42 R H 8.990 -42 R HE 7.090 -42 R CA 58.540 -42 R CB 30.290 -42 R CD 43.470 -42 R CG 26.820 -42 R N 122.850 -42 R NE 83.970 -43 G HA2 4.400 -43 G HA3 3.490 -43 G H 8.810 -43 G CA 44.880 -43 G N 115.030 -44 Q HA 4.260 -44 Q HB2 2.130 -44 Q HB3 1.970 -44 Q HG2 2.470 -44 Q HG3 2.400 -44 Q H 8.080 -44 Q HE21 7.750 -44 Q HE22 6.920 -44 Q CA 57.370 -44 Q CB 30.470 -44 Q CG 35.780 -44 Q N 120.620 -44 Q NE2 112.300 -45 V HA 4.500 -45 V HB 1.890 -45 V HG1 0.700 -45 V HG2 0.990 -45 V H 8.390 -45 V CA 62.240 -45 V CB 32.460 -45 V CG1 21.340 -45 V CG2 21.960 -45 V N 123.480 -46 V HA 4.560 -46 V HB 1.540 -46 V HG1 0.480 -46 V HG2 0.480 -46 V H 8.990 -46 V CA 59.820 -46 V CB 35.500 -46 V CG1 21.070 -46 V CG2 20.560 -46 V N 126.290 -47 Y HA 4.910 -47 Y HB2 2.480 -47 Y HB3 3.190 -47 Y HD1 6.920 -47 Y HD2 6.920 -47 Y HE1 6.770 -47 Y HE2 6.770 -47 Y H 9.180 -47 Y CA 57.610 -47 Y CB 39.860 -47 Y CD1 132.530 -47 Y CD2 132.530 -47 Y CE1 118.090 -47 Y CE2 118.090 -47 Y N 125.400 -48 V HA 4.380 -48 V HB 2.510 -48 V HG1 0.690 -48 V HG2 1.110 -48 V H 8.970 -48 V CA 63.300 -48 V CB 31.640 -48 V CG1 22.080 -48 V CG2 21.910 -48 V N 125.810 -49 F HA 4.490 -49 F HB2 3.030 -49 F HB3 2.810 -49 F HD1 7.130 -49 F HD2 7.130 -49 F HE1 7.130 -49 F HE2 7.130 -49 F HZ 7.080 -49 F H 9.850 -49 F CA 60.310 -49 F CB 42.470 -49 F CD1 131.680 -49 F CD2 131.680 -49 F CE1 131.210 -49 F CE2 131.210 -49 F CZ 129.580 -49 F N 127.790 -50 S HA 5.490 -50 S HB2 3.970 -50 S HB3 3.620 -50 S H 8.580 -50 S CA 56.190 -50 S CB 67.450 -50 S N 112.480 -51 K HA 4.830 -51 K HB2 1.650 -51 K HB3 1.420 -51 K HD2 1.170 -51 K HD3 1.000 -51 K HE2 1.650 -51 K HE3 0.210 -51 K HG2 0.380 -51 K HG3 -0.810 -51 K H 8.610 -51 K CA 55.560 -51 K CB 34.730 -51 K CD 29.980 -51 K CE 41.590 -51 K CG 24.370 -51 K N 120.770 -52 L HA 4.370 -52 L HB2 2.790 -52 L HB3 1.080 -52 L HD1 0.900 -52 L HD2 0.790 -52 L HG 1.810 -52 L H 8.290 -52 L CA 56.280 -52 L CB 39.820 -52 L CD1 22.440 -52 L CD2 26.430 -52 L CG 26.850 -52 L N 122.070 -53 K HA 4.750 -53 K HB2 1.930 -53 K HB3 1.460 -53 K HD2 1.630 -53 K HD3 1.450 -53 K HE2 2.920 -53 K HE3 2.870 -53 K HG2 1.360 -53 K HG3 1.300 -53 K H 7.420 -53 K CA 54.520 -53 K CB 35.730 -53 K CD 28.890 -53 K CE 41.370 -53 K CG 25.000 -53 K N 116.080 -54 G HA2 4.010 -54 G HA3 3.850 -54 G H 9.140 -54 G CA 47.060 -54 G N 112.040 -55 R HA 4.300 -55 R HB2 2.000 -55 R HB3 1.870 -55 R HD2 3.180 -55 R HD3 3.180 -55 R HG2 1.760 -55 R HG3 1.680 -55 R H 9.140 -55 R HE 7.340 -55 R CA 57.970 -55 R CB 29.130 -55 R CD 43.330 -55 R CG 26.600 -55 R N 127.650 -55 R NE 85.820 -56 G HA2 4.690 -56 G HA3 3.540 -56 G H 7.740 -56 G CA 45.760 -56 G N 107.720 -57 R HA 4.300 -57 R HB2 2.110 -57 R HB3 1.940 -57 R HD2 3.230 -57 R HD3 3.230 -57 R HG2 1.750 -57 R HG3 1.410 -57 R H 7.330 -57 R HE 7.200 -57 R CA 57.670 -57 R CB 29.660 -57 R CD 43.450 -57 R CG 25.910 -57 R N 116.620 -57 R NE 84.670 -58 L HA 3.980 -58 L HB2 0.950 -58 L HB3 0.880 -58 L HD1 0.740 -58 L HD2 0.660 -58 L HG 1.290 -58 L H 7.950 -58 L CA 56.370 -58 L CB 41.500 -58 L CD1 24.460 -58 L CD2 23.020 -58 L CG 26.940 -58 L N 121.510 -59 F HA 5.160 -59 F HB2 3.100 -59 F HB3 2.990 -59 F HD1 7.020 -59 F HD2 7.020 -59 F HE1 7.410 -59 F HE2 7.410 -59 F HZ 7.350 -59 F H 8.660 -59 F CA 57.470 -59 F CB 41.840 -59 F CD1 131.030 -59 F CD2 131.030 -59 F CE1 131.800 -59 F CE2 131.800 -59 F CZ 130.140 -59 F N 117.350 -60 W HA 5.320 -60 W HB2 3.260 -60 W HB3 2.480 -60 W HD1 7.550 -60 W HE3 7.410 -60 W HH2 7.140 -60 W HZ2 7.550 -60 W HZ3 6.740 -60 W H 8.770 -60 W HE1 9.730 -60 W CA 52.320 -60 W CB 33.810 -60 W CD1 123.960 -60 W CE3 121.040 -60 W CH2 124.530 -60 W CZ2 114.000 -60 W CZ3 121.070 -60 W N 121.880 -60 W NE1 128.080 -61 G HA2 4.670 -61 G HA3 3.060 -61 G H 9.280 -61 G CA 44.020 -61 G N 107.410 -62 G HA2 5.110 -62 G HA3 4.710 -62 G H 9.410 -62 G CA 47.340 -62 G N 111.960 -63 S HA 5.240 -63 S HB2 3.830 -63 S HB3 3.790 -63 S H 9.070 -63 S CA 56.540 -63 S CB 66.960 -63 S N 113.200 -64 V HA 4.660 -64 V HB 2.260 -64 V HG1 1.050 -64 V HG2 1.030 -64 V H 8.970 -64 V CA 62.000 -64 V CB 32.990 -64 V CG1 21.930 -64 V CG2 20.850 -64 V N 121.560 -65 Q HA 4.420 -65 Q HB2 2.190 -65 Q HB3 1.900 -65 Q HG2 2.360 -65 Q HG3 2.360 -65 Q H 8.780 -65 Q HE21 7.410 -65 Q HE22 6.870 -65 Q CA 56.590 -65 Q CB 30.000 -65 Q CG 34.190 -65 Q N 125.460 -65 Q NE2 111.710 -66 G HA2 3.900 -66 G HA3 3.790 -66 G H 8.470 -66 G CA 45.230 -66 G N 112.290 -67 D HA 4.610 -67 D HB2 2.630 -67 D HB3 2.630 -67 D H 8.110 -67 D CA 53.660 -67 D CB 40.300 -67 D N 120.040 -68 Y HA 4.490 -68 Y HB2 2.850 -68 Y HB3 2.850 -68 Y HD1 6.870 -68 Y HD2 6.870 -68 Y HE1 6.690 -68 Y HE2 6.690 -68 Y H 7.920 -68 Y CA 57.850 -68 Y CB 39.060 -68 Y CD1 133.240 -68 Y CD2 133.240 -68 Y CE1 118.000 -68 Y CE2 118.000 -68 Y N 120.400 -69 Y HA 4.380 -69 Y HB2 3.020 -69 Y HB3 2.840 -69 Y HD1 7.020 -69 Y HD2 7.020 -69 Y HE1 6.780 -69 Y HE2 6.780 -69 Y H 8.150 -69 Y CA 58.170 -69 Y CB 38.480 -69 Y CD1 133.180 -69 Y CD2 133.180 -69 Y CE1 118.120 -69 Y CE2 118.120 -69 Y N 121.730 -70 G HA2 3.900 -70 G HA3 3.700 -70 G H 7.770 -70 G CA 45.510 -70 G N 110.450 -71 D HA 4.600 -71 D HB2 2.770 -71 D HB3 2.640 -71 D H 8.120 -71 D CA 53.750 -71 D CB 39.950 -71 D N 120.270 -72 L HA 4.240 -72 L HB2 1.620 -72 L HB3 1.540 -72 L HD1 0.800 -72 L HD2 0.750 -72 L HG 1.570 -72 L H 8.110 -72 L CA 55.560 -72 L CB 42.280 -72 L CD1 24.840 -72 L CD2 23.560 -72 L CG 26.890 -72 L N 122.750 -73 A HA 4.130 -73 A HB 1.260 -73 A H 8.090 -73 A CA 52.380 -73 A CB 19.050 -73 A N 123.690 -74 A HA 4.200 -74 A HB 1.290 -74 A H 7.850 -74 A CA 52.330 -74 A CB 19.420 -74 A N 122.850 -75 R HA 4.320 -75 R HB2 1.820 -75 R HB3 1.750 -75 R HD2 3.170 -75 R HD3 3.170 -75 R HG2 1.550 -75 R HG3 1.550 -75 R H 7.890 -75 R HE 7.240 -75 R CA 55.610 -75 R CB 31.050 -75 R CD 43.380 -75 R CG 26.990 -75 R N 119.980 -75 R NE 85.290 -76 L HA 4.700 -76 L HB2 1.350 -76 L HB3 1.290 -76 L HD1 0.530 -76 L HD2 0.320 -76 L HG 1.300 -76 L H 8.150 -76 L CA 54.100 -76 L CB 43.320 -76 L CD1 25.220 -76 L CD2 23.990 -76 L CG 27.070 -76 L N 125.670 -77 G HA2 4.200 -77 G HA3 3.700 -77 G H 8.800 -77 G CA 44.860 -77 G N 110.170 -78 Y HA 5.810 -78 Y HB2 2.690 -78 Y HB3 2.000 -78 Y HD1 6.940 -78 Y HD2 6.940 -78 Y HE1 6.670 -78 Y HE2 6.670 -78 Y H 8.500 -78 Y CA 58.300 -78 Y CB 41.240 -78 Y CD1 132.630 -78 Y CD2 132.630 -78 Y CE1 117.920 -78 Y CE2 117.920 -78 Y N 118.040 -79 F HA 5.250 -79 F HB2 3.470 -79 F HB3 2.520 -79 F HD1 6.920 -79 F HD2 6.920 -79 F HE1 6.970 -79 F HE2 6.970 -79 F HZ 7.140 -79 F H 8.870 -79 F CA 55.310 -79 F CB 37.560 -79 F CD1 133.970 -79 F CD2 133.970 -79 F CE1 129.740 -79 F CE2 129.740 -79 F CZ 128.280 -79 F N 114.850 -80 P HA 4.640 -80 P HB2 2.060 -80 P HB3 1.840 -80 P HD2 3.410 -80 P HD3 2.700 -80 P HG2 1.950 -80 P HG3 1.890 -80 P CA 62.060 -80 P CB 30.960 -80 P CD 49.790 -80 P CG 28.450 -81 S HA 2.880 -81 S HB2 1.400 -81 S HB3 1.790 -81 S H 8.660 -81 S CA 60.660 -81 S CB 59.920 -81 S N 123.150 -82 S HA 4.030 -82 S HB2 3.710 -82 S HB3 3.880 -82 S H 7.670 -82 S CA 59.660 -82 S CB 62.760 -82 S N 113.780 -83 I HA 4.340 -83 I HB 2.140 -83 I HD1 0.670 -83 I HG12 1.630 -83 I HG13 1.200 -83 I HG2 0.790 -83 I H 7.260 -83 I CA 61.220 -83 I CB 38.050 -83 I CD1 14.520 -83 I CG1 26.690 -83 I CG2 18.020 -83 I N 115.040 -84 V HA 5.340 -84 V HB 1.820 -84 V HG1 0.500 -84 V HG2 0.850 -84 V H 7.520 -84 V CA 57.950 -84 V CB 35.660 -84 V CG1 20.910 -84 V CG2 19.220 -84 V N 111.240 -85 R HA 4.750 -85 R HB2 1.830 -85 R HB3 1.630 -85 R HD2 3.270 -85 R HD3 3.170 -85 R HG2 1.680 -85 R HG3 1.400 -85 R H 8.600 -85 R HE 7.880 -85 R CA 54.000 -85 R CB 33.130 -85 R CD 43.320 -85 R CG 27.090 -85 R N 120.460 -85 R NE 85.050 -86 E HA 4.230 -86 E HB2 2.140 -86 E HB3 2.070 -86 E HG2 2.500 -86 E HG3 2.170 -86 E H 9.360 -86 E CA 57.990 -86 E CB 30.940 -86 E CG 37.920 -86 E N 127.930 -87 D HA 4.950 -87 D HB2 2.680 -87 D HB3 2.590 -87 D H 9.040 -87 D CA 54.300 -87 D CB 42.160 -87 D N 126.750 -88 Q HA 4.540 -88 Q HB2 1.920 -88 Q HB3 1.920 -88 Q HG2 2.260 -88 Q HG3 2.170 -88 Q H 7.660 -88 Q HE21 7.410 -88 Q HE22 6.750 -88 Q CA 55.570 -88 Q CB 31.740 -88 Q CG 33.340 -88 Q N 118.130 -88 Q NE2 111.190 -89 T HA 4.040 -89 T HB 4.010 -89 T HG2 1.030 -89 T H 9.010 -89 T CA 63.350 -89 T CB 68.820 -89 T CG2 21.290 -89 T N 123.440 -90 L HA 4.380 -90 L HB2 1.510 -90 L HB3 1.460 -90 L HD1 0.790 -90 L HD2 0.770 -90 L HG 1.450 -90 L H 9.060 -90 L CA 56.020 -90 L CB 41.900 -90 L CD1 22.650 -90 L CD2 25.350 -90 L CG 27.480 -90 L N 130.150 -91 K HA 4.620 -91 K HB2 1.810 -91 K HB3 1.590 -91 K HD2 1.590 -91 K HD3 1.480 -91 K HE2 2.850 -91 K HE3 2.850 -91 K HG2 1.350 -91 K HG3 1.350 -91 K H 8.170 -91 K CA 53.590 -91 K CB 35.630 -91 K CD 29.000 -91 K CE 42.030 -91 K CG 25.010 -91 K N 122.050 -92 P HA 4.170 -92 P HB2 2.240 -92 P HB3 1.720 -92 P HD2 3.700 -92 P HD3 3.580 -92 P HG2 2.040 -92 P HG3 1.940 -92 P CA 63.030 -92 P CB 32.230 -92 P CD 50.190 -92 P CG 27.590 -93 G HA2 3.800 -93 G HA3 3.060 -93 G H 8.500 -93 G CA 46.640 -93 G N 110.440 -94 K HA 4.540 -94 K HB2 1.840 -94 K HB3 1.710 -94 K HD2 1.640 -94 K HD3 1.640 -94 K HE2 2.940 -94 K HE3 2.940 -94 K HG2 1.260 -94 K HG3 1.260 -94 K H 7.500 -94 K CA 55.570 -94 K CB 34.780 -94 K CD 29.050 -94 K CE 41.940 -94 K CG 24.380 -94 K N 121.070 -95 V HA 4.020 -95 V HB 1.610 -95 V HG1 0.710 -95 V HG2 0.710 -95 V H 8.540 -95 V CA 62.770 -95 V CB 32.020 -95 V CG1 21.610 -95 V CG2 21.610 -95 V N 123.460 -96 D HA 5.070 -96 D HB2 2.790 -96 D HB3 2.370 -96 D H 8.370 -96 D CA 53.460 -96 D CB 42.150 -96 D N 129.470 -97 V HA 4.430 -97 V HB 1.910 -97 V HG1 1.060 -97 V HG2 0.910 -97 V H 9.290 -97 V CA 60.460 -97 V CB 35.940 -97 V CG1 21.990 -97 V CG2 21.140 -97 V N 126.390 -98 K HA 4.600 -98 K HB2 1.950 -98 K HB3 1.840 -98 K HD2 1.770 -98 K HD3 1.770 -98 K HE2 3.070 -98 K HE3 3.070 -98 K HG2 1.610 -98 K HG3 1.610 -98 K H 8.520 -98 K CA 57.150 -98 K CB 33.080 -98 K CD 29.410 -98 K CE 42.050 -98 K CG 25.250 -98 K N 124.710 -99 T HA 4.500 -99 T HB 4.620 -99 T HG2 0.960 -99 T H 7.860 -99 T CA 60.210 -99 T CB 70.590 -99 T CG2 21.880 -99 T N 113.140 -100 D HA 4.950 -100 D HB2 2.990 -100 D HB3 2.630 -100 D H 9.120 -100 D CA 51.990 -100 D CB 43.170 -100 D N 122.070 -101 K HA 4.010 -101 K HB2 1.600 -101 K HB3 1.360 -101 K HD2 1.250 -101 K HD3 1.250 -101 K HE2 2.340 -101 K HE3 2.340 -101 K HG2 0.690 -101 K HG3 0.360 -101 K H 8.490 -101 K CA 58.850 -101 K CB 31.840 -101 K CD 29.400 -101 K CE 41.510 -101 K CG 23.210 -101 K N 118.630 -102 W HA 4.360 -102 W HB2 3.090 -102 W HB3 3.280 -102 W HD1 7.110 -102 W HE3 7.070 -102 W HH2 6.990 -102 W HZ2 7.350 -102 W HZ3 6.290 -102 W H 7.440 -102 W HE1 10.010 -102 W CA 57.470 -102 W CB 28.400 -102 W CD1 127.490 -102 W CE3 120.260 -102 W CH2 124.310 -102 W CZ2 114.420 -102 W CZ3 121.810 -102 W N 119.050 -102 W NE1 128.650 -103 D HA 4.300 -103 D HB2 1.600 -103 D HB3 2.440 -103 D H 7.660 -103 D CA 56.850 -103 D CB 41.390 -103 D N 118.650 -104 F HA 4.960 -104 F HB2 2.920 -104 F HB3 2.720 -104 F HD1 7.070 -104 F HD2 7.070 -104 F HE1 6.910 -104 F HE2 6.910 -104 F H 7.510 -104 F CA 55.670 -104 F CB 39.890 -104 F CD1 133.730 -104 F CD2 133.730 -104 F CE1 127.840 -104 F CE2 127.840 -104 F N 116.800 -105 Y HA 4.500 -105 Y HB2 3.080 -105 Y HB3 3.000 -105 Y HD1 6.790 -105 Y HD2 6.790 -105 Y HE1 6.690 -105 Y HE2 6.690 -105 Y H 7.580 -105 Y CA 57.530 -105 Y CB 40.760 -105 Y CD1 132.880 -105 Y CD2 132.880 -105 Y CE1 118.010 -105 Y CE2 118.010 -105 Y N 122.170 -106 C HA 4.800 -106 C HB2 3.470 -106 C HB3 3.320 -106 C H 8.230 -106 C CA 54.830 -106 C CB 42.560 -106 C N 125.160 -107 Q HA 4.250 -107 Q HB2 2.220 -107 Q HB3 2.000 -107 Q HG2 2.430 -107 Q HG3 2.430 -107 Q H 8.480 -107 Q HE21 7.660 -107 Q HE22 6.770 -107 Q CA 57.650 -107 Q CB 30.160 -107 Q CG 34.330 -107 Q N 128.570 -107 Q NE2 112.060 - -S2 -46 0.913003976718 V -62 0.932826066097 G -69 0.213883098922 Y -74 0.444529632336 A -82 0.806059318731 S - -pH -4.33 diff --git a/train_model/shifts/R167_bmr4797.tab b/train_model/shifts/R167_bmr4797.tab deleted file mode 100644 index dc509b4..0000000 --- a/train_model/shifts/R167_bmr4797.tab +++ /dev/null @@ -1,1777 +0,0 @@ -DATA SEQUENCE GAVIDGASLSFDILKTVLEALGNVKRKIAVGVDNESGKTWTALNTYFRSGTSDIVLPHKVPHGKALLYNGQKRGPVATGAVGVLAYLMSDGNTLAVLFSVPYDYNWYSNWWNVRIYKGKRRADQRMYEELYYNLSPFRGDNGWHTRNLGYGLKSRGFMNSSGHAILEIHVTKA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -6 G HA2 4.600 -6 G HA3 3.510 -6 G C 172.180 -6 G CA 44.170 -7 A H 8.130 -7 A HA 4.650 -7 A HB 1.590 -7 A C 175.480 -7 A CA 52.170 -7 A CB 21.170 -7 A N 124.020 -8 V H 7.890 -8 V HA 5.150 -8 V HB 2.040 -8 V HG1 1.080 -8 V HG2 1.080 -8 V C 176.780 -8 V CA 60.770 -8 V CB 33.270 -8 V CG1 21.970 -8 V CG2 21.970 -8 V N 115.420 -9 I H 9.120 -9 I HA 4.950 -9 I HB 2.030 -9 I HG12 1.310 -9 I HG13 1.310 -9 I HG2 0.800 -9 I HD1 0.880 -9 I C 175.380 -9 I CA 59.270 -9 I CB 41.970 -9 I CG1 26.470 -9 I CG2 18.470 -9 I CD1 14.670 -9 I N 120.320 -10 D H 8.800 -10 D HA 4.540 -10 D HB2 2.680 -10 D HB3 2.610 -10 D C 178.680 -10 D CA 55.670 -10 D CB 40.070 -10 D N 122.220 -11 G H 9.280 -11 G HA2 3.560 -11 G HA3 3.380 -11 G C 173.380 -11 G CA 47.870 -11 G N 116.620 -12 A H 8.300 -12 A HA 4.170 -12 A HB 1.420 -12 A C 178.080 -12 A CA 53.370 -12 A CB 17.970 -12 A N 120.920 -13 S H 7.740 -13 S HA 4.410 -13 S HB2 4.000 -13 S HB3 4.110 -13 S C 176.080 -13 S CA 59.370 -13 S CB 64.470 -13 S N 111.720 -14 L H 7.140 -14 L HA 3.820 -14 L HB2 1.060 -14 L HB3 2.010 -14 L HG 1.400 -14 L HD1 0.570 -14 L HD2 0.800 -14 L C 173.980 -14 L CA 56.770 -14 L CB 40.370 -14 L CG 26.970 -14 L CD1 27.770 -14 L CD2 24.770 -14 L N 120.920 -15 S H 6.940 -15 S HA 4.930 -15 S HB2 3.980 -15 S HB3 4.300 -15 S C 171.880 -15 S CA 57.170 -15 S CB 66.570 -15 S N 119.720 -16 F H 8.630 -16 F HA 4.740 -16 F HB2 3.060 -16 F HB3 3.180 -16 F HD1 7.540 -16 F HD2 7.540 -16 F HE1 7.360 -16 F HE2 7.360 -16 F HZ 7.310 -16 F C 179.080 -16 F CA 54.170 -16 F CB 37.270 -16 F N 119.720 -17 D H 8.290 -17 D HA 4.420 -17 D HB2 2.590 -17 D HB3 2.670 -17 D C 178.980 -17 D CA 58.270 -17 D CB 40.870 -17 D N 117.920 -18 I H 7.650 -18 I HA 4.010 -18 I HB 2.020 -18 I HG12 1.740 -18 I HG13 1.740 -18 I HG2 0.880 -18 I HD1 1.050 -18 I C 178.780 -18 I CA 63.270 -18 I CB 38.070 -18 I CG1 29.870 -18 I CG2 18.570 -18 I CD1 12.570 -18 I N 120.920 -19 L H 7.550 -19 L HA 3.980 -19 L HB2 1.330 -19 L HB3 2.000 -19 L HG 1.720 -19 L HD1 0.740 -19 L HD2 0.930 -19 L C 178.380 -19 L CA 58.270 -19 L CB 41.870 -19 L CG 27.970 -19 L CD1 22.570 -19 L CD2 23.170 -19 L N 120.920 -20 K H 8.890 -20 K HA 3.840 -20 K HB2 1.860 -20 K HB3 1.940 -20 K HG2 1.370 -20 K HG3 1.370 -20 K HD2 1.630 -20 K HD3 1.730 -20 K HE2 2.970 -20 K HE3 2.970 -20 K C 179.180 -20 K CA 59.870 -20 K CB 31.670 -20 K CG 23.270 -20 K CD 29.570 -20 K CE 43.470 -20 K N 120.920 -21 T H 7.850 -21 T HA 4.010 -21 T HB 4.460 -21 T HG2 1.340 -21 T C 176.980 -21 T CA 66.470 -21 T CB 68.570 -21 T CG2 22.370 -21 T N 117.920 -22 V H 7.750 -22 V HA 3.790 -22 V HB 2.410 -22 V HG1 0.980 -22 V HG2 1.100 -22 V C 175.880 -22 V CA 65.770 -22 V CG1 23.070 -22 V CG2 23.070 -22 V N 124.020 -23 L H 8.340 -23 L HA 3.800 -23 L HB2 1.620 -23 L HB3 1.790 -23 L HG 1.470 -23 L HD1 0.750 -23 L HD2 0.820 -23 L C 174.880 -23 L CA 58.270 -23 L CB 43.970 -23 L CG 27.070 -23 L CD1 25.170 -23 L CD2 27.070 -23 L N 120.320 -24 E H 8.560 -24 E HA 4.000 -24 E HB2 2.190 -24 E HB3 2.190 -24 E HG2 2.350 -24 E HG3 2.420 -24 E C 178.780 -24 E CA 59.270 -24 E CB 28.970 -24 E CG 35.170 -24 E N 122.220 -25 A H 7.680 -25 A HA 4.200 -25 A HB 1.530 -25 A C 178.280 -25 A CA 53.570 -25 A N 121.620 -26 L H 6.960 -26 L HA 4.200 -26 L HB2 1.430 -26 L HB3 1.810 -26 L HG 1.700 -26 L HD1 0.860 -26 L HD2 0.860 -26 L C 177.680 -26 L CA 55.170 -26 L CB 43.170 -26 L CG 27.370 -26 L CD1 23.170 -26 L CD2 25.870 -26 L N 116.020 -27 G H 7.600 -27 G HA2 4.060 -27 G HA3 3.910 -27 G C 175.380 -27 G CA 44.570 -27 G N 103.720 -28 N H 8.950 -28 N HA 4.740 -28 N HB2 2.760 -28 N HB3 3.010 -28 N HD21 6.970 -28 N HD22 7.700 -28 N C 174.280 -28 N CA 53.070 -28 N CB 36.870 -28 N N 121.620 -28 N ND2 111.600 -29 V H 7.540 -29 V HA 4.460 -29 V HB 1.900 -29 V HG1 0.930 -29 V HG2 1.060 -29 V C 171.880 -29 V CA 60.270 -29 V CB 33.670 -29 V CG1 22.370 -29 V CG2 22.370 -29 V N 122.820 -30 K H 9.100 -30 K HA 4.770 -30 K C 178.580 -30 K CA 59.570 -30 K N 123.420 -31 R H 6.600 -31 R HA 5.650 -31 R HB2 1.580 -31 R HB3 1.880 -31 R HG2 1.430 -31 R HG3 1.690 -31 R HD2 3.480 -31 R HD3 3.760 -31 R C 173.780 -31 R CA 51.670 -31 R CG 28.270 -31 R CD 43.470 -31 R N 112.920 -32 K H 9.090 -32 K HA 4.970 -32 K HB2 2.350 -32 K HB3 2.350 -32 K HG2 1.300 -32 K HG3 1.300 -32 K HD2 1.750 -32 K HD3 1.750 -32 K HE2 3.530 -32 K HE3 3.740 -32 K C 171.980 -32 K CA 55.270 -32 K CB 33.670 -32 K CG 28.670 -32 K CE 41.870 -32 K N 117.220 -33 I H 8.800 -33 I HA 5.600 -33 I HB 1.530 -33 I HG12 0.470 -33 I HG13 1.190 -33 I HG2 0.560 -33 I HD1 0.230 -33 I C 171.280 -33 I CA 57.470 -33 I CB 41.470 -33 I CG1 28.570 -33 I CG2 15.970 -33 I CD1 13.170 -33 I N 117.220 -34 A H 8.300 -34 A HA 4.810 -34 A HB 1.320 -34 A C 174.180 -34 A CA 49.970 -34 A CB 24.170 -34 A N 128.320 -35 V H 8.430 -35 V HA 4.970 -35 V HB 1.650 -35 V HG1 0.500 -35 V HG2 0.800 -35 V C 173.480 -35 V CA 59.770 -35 V CB 34.670 -35 V CG1 21.370 -35 V CG2 22.370 -35 V N 122.220 -36 G H 9.270 -36 G HA2 5.820 -36 G HA3 3.360 -36 G C 174.180 -36 G CA 44.970 -36 G N 114.820 -37 V H 8.400 -37 V HA 5.090 -37 V HB 2.200 -37 V HG1 0.920 -37 V HG2 1.060 -37 V C 173.880 -37 V CA 60.070 -37 V CG1 20.670 -37 V CG2 20.370 -37 V N 122.820 -38 D H 9.220 -38 D HA 4.510 -38 D HB2 2.440 -38 D HB3 2.740 -38 D C 173.880 -38 D CA 52.770 -38 D CB 42.470 -38 D N 126.520 -39 N H 8.900 -39 N HA 4.460 -39 N HB2 0.180 -39 N HB3 3.010 -39 N HD21 7.380 -39 N HD22 7.380 -39 N C 173.280 -39 N CA 53.170 -39 N CB 35.770 -39 N N 126.520 -39 N ND2 110.400 -40 E H 8.580 -40 E HA 5.050 -40 E HB2 1.930 -40 E HB3 2.580 -40 E HG2 2.410 -40 E HG3 2.410 -40 E C 173.380 -40 E CA 52.870 -40 E CB 26.470 -40 E CG 32.670 -40 E N 125.920 -41 S H 8.970 -41 S HA 4.110 -41 S HB2 4.460 -41 S HB3 4.460 -41 S C 174.680 -41 S CA 59.570 -41 S CB 67.370 -41 S N 114.820 -42 G H 10.350 -42 G HA2 4.010 -42 G HA3 3.920 -42 G C 178.080 -42 G CA 44.970 -42 G N 116.020 -43 K H 8.210 -43 K HA 4.760 -43 K HB2 2.020 -43 K HB3 2.240 -43 K HG2 1.520 -43 K HG3 1.520 -43 K HD2 1.770 -43 K HD3 1.770 -43 K HE2 2.990 -43 K HE3 3.140 -43 K C 174.480 -43 K CA 55.270 -43 K CB 35.670 -43 K CG 25.470 -43 K CD 29.570 -43 K CE 42.870 -43 K N 120.320 -44 T H 8.550 -44 T HA 4.100 -44 T HB 4.000 -44 T HG2 1.150 -44 T C 174.780 -44 T CA 63.270 -44 T CB 68.970 -44 T CG2 23.170 -44 T N 119.120 -45 W H 8.050 -45 W HA 5.890 -45 W HB2 3.120 -45 W HB3 3.210 -45 W HD1 6.720 -45 W HE3 6.380 -45 W HZ2 7.030 -45 W HZ3 6.510 -45 W HH2 6.820 -45 W C 175.480 -45 W CA 52.570 -45 W CB 31.470 -45 W N 129.020 -46 T H 9.770 -46 T HA 5.510 -46 T HB 4.000 -46 T HG2 1.180 -46 T C 173.980 -46 T CA 61.370 -46 T CB 70.670 -46 T CG2 21.370 -46 T N 119.720 -47 A H 9.120 -47 A HA 2.830 -47 A HB 1.220 -47 A C 177.280 -47 A CA 54.270 -47 A CB 21.370 -47 A N 131.420 -48 L H 8.070 -48 L HA 4.620 -48 L HB2 1.380 -48 L HB3 1.520 -48 L HG 1.330 -48 L HD1 0.740 -48 L HD2 0.740 -48 L C 174.780 -48 L CA 55.170 -48 L CB 41.870 -48 L CG 25.470 -48 L CD1 21.370 -48 L CD2 21.370 -48 L N 122.220 -49 N H 7.750 -49 N HA 4.730 -49 N HB2 3.010 -49 N HB3 3.120 -49 N HD21 7.210 -49 N HD22 7.830 -49 N C 171.080 -49 N CA 52.770 -49 N CB 40.870 -49 N N 116.020 -49 N ND2 112.800 -50 T H 8.060 -50 T HA 5.130 -50 T HB 4.070 -50 T HG2 1.150 -50 T C 174.480 -50 T CA 60.370 -50 T CG2 21.970 -50 T N 108.620 -51 Y H 8.910 -51 Y HA 4.760 -51 Y HB2 2.280 -51 Y HB3 2.770 -51 Y HD1 6.780 -51 Y HD2 6.780 -51 Y HE1 6.480 -51 Y HE2 6.480 -51 Y C 172.880 -51 Y CA 56.570 -51 Y CB 41.870 -51 Y CD1 134.570 -51 Y CD2 134.570 -51 Y CE1 118.670 -51 Y CE2 118.670 -51 Y N 123.420 -52 F H 8.410 -52 F HA 4.580 -52 F HB2 2.410 -52 F HB3 2.610 -52 F HD1 7.120 -52 F HD2 7.120 -52 F HE1 7.310 -52 F HE2 7.310 -52 F HZ 7.490 -52 F C 174.780 -52 F CA 56.470 -52 F CB 39.870 -52 F N 127.120 -53 R H 7.930 -53 R HA 3.880 -53 R HB2 0.810 -53 R HB3 0.970 -53 R HG2 1.330 -53 R HG3 1.330 -53 R HD2 2.810 -53 R HD3 2.950 -53 R C 176.880 -53 R CA 55.870 -53 R CB 30.570 -53 R CG 25.470 -53 R CD 42.870 -53 R N 126.520 -54 S H 7.980 -54 S HA 4.670 -54 S HB2 3.430 -54 S HB3 3.680 -54 S CA 57.770 -54 S N 112.320 -55 G H 8.350 -55 G HA2 4.700 -55 G HA3 3.680 -55 G CA 44.270 -55 G N 114.220 -56 T H 8.660 -56 T HA 3.210 -56 T HB 3.820 -56 T HG2 0.770 -56 T CA 58.870 -56 T CB 69.170 -56 T CG2 18.270 -56 T N 110.520 -57 S H 7.420 -57 S HA 4.520 -57 S HB2 3.600 -57 S HB3 4.270 -57 S C 175.080 -57 S CA 56.870 -57 S CB 65.470 -58 D H 9.300 -58 D HA 4.810 -58 D HB2 2.630 -58 D HB3 2.890 -58 D C 178.080 -58 D CA 54.170 -58 D CB 41.870 -58 D N 126.520 -59 I H 8.160 -59 I HA 4.550 -59 I HB 2.030 -59 I HG12 1.300 -59 I HG13 1.300 -59 I HG2 1.030 -59 I HD1 0.720 -59 I CA 61.270 -59 I N 118.520 -60 V H 8.600 -60 V HA 4.570 -60 V HB 2.190 -60 V HG1 1.040 -60 V HG2 0.940 -60 V CA 60.570 -60 V CB 33.470 -60 V CG1 19.570 -60 V CG2 20.070 -60 V N 124.620 -61 L H 9.220 -61 L HA 4.200 -61 L HB2 1.280 -61 L HB3 1.560 -61 L HG 1.250 -61 L HD1 0.440 -61 L HD2 0.320 -61 L CA 53.170 -61 L CB 42.270 -61 L CG 26.870 -61 L CD1 26.170 -61 L CD2 26.870 -62 P HA 4.420 -62 P HB2 1.800 -62 P HB3 2.420 -62 P HG2 1.870 -62 P HG3 2.000 -62 P HD2 3.340 -62 P HD3 3.660 -62 P C 179.180 -62 P CA 62.970 -62 P CB 32.670 -62 P CG 27.470 -62 P CD 51.170 -63 H H 9.000 -63 H HA 4.420 -63 H HB2 3.360 -63 H HB3 3.480 -63 H HD2 7.370 -63 H C 174.180 -63 H CA 59.670 -63 H N 123.420 -64 K H 8.200 -64 K HA 5.410 -64 K HB2 1.740 -64 K HB3 1.740 -64 K HG2 1.200 -64 K HG3 1.400 -64 K HE2 2.920 -64 K HE3 2.980 -64 K C 173.880 -64 K CA 54.170 -64 K CB 35.770 -64 K CG 25.470 -64 K CE 42.870 -64 K N 116.020 -65 V H 9.220 -65 V HA 4.450 -65 V HB 1.980 -65 V HG1 0.550 -65 V HG2 0.850 -65 V CA 59.370 -65 V CB 33.670 -65 V CG1 21.370 -65 V CG2 21.370 -65 V N 124.620 -66 P HA 4.500 -66 P HB2 1.780 -66 P HB3 2.470 -66 P HG2 2.180 -66 P HG3 2.180 -66 P HD2 3.910 -66 P HD3 4.020 -66 P C 173.780 -66 P CA 63.470 -66 P CB 31.670 -66 P CG 28.570 -66 P CD 51.870 -67 H H 8.310 -67 H HA 4.450 -67 H HB2 2.660 -67 H HB3 2.430 -67 H C 176.880 -67 H CA 60.370 -67 H CB 31.770 -67 H N 119.120 -68 G H 8.880 -68 G HA2 4.030 -68 G HA3 3.850 -68 G C 174.580 -68 G CA 43.970 -68 G N 116.020 -69 K H 7.790 -69 K HA 5.060 -69 K HB2 1.740 -69 K HB3 1.980 -69 K HG2 1.540 -69 K HG3 1.540 -69 K HE2 2.970 -69 K HE3 2.840 -69 K C 172.880 -69 K CA 53.170 -69 K CB 33.670 -69 K CG 25.470 -69 K CE 42.570 -69 K N 120.320 -70 A H 9.330 -70 A HA 5.660 -70 A HB 1.110 -70 A C 174.880 -70 A CA 49.070 -70 A N 118.520 -71 L H 8.640 -71 L HA 5.150 -71 L HB2 1.750 -71 L HB3 1.750 -71 L HG 0.860 -71 L HD1 0.880 -71 L HD2 0.880 -71 L CA 52.570 -71 L CB 43.970 -71 L CG 29.170 -71 L CD1 26.470 -71 L CD2 26.470 -71 L N 118.520 -72 L H 8.040 -72 L HA 5.500 -72 L HB2 1.600 -72 L HB3 1.600 -72 L HG 1.490 -72 L HD1 0.710 -72 L HD2 0.970 -72 L CA 56.170 -72 L CB 46.570 -72 L CG 28.870 -72 L CD1 27.070 -72 L CD2 26.370 -72 L N 119.120 -73 Y H 9.770 -73 Y HA 4.780 -73 Y HB2 2.290 -73 Y HB3 2.960 -73 Y HD1 6.870 -73 Y HD2 6.870 -73 Y HE1 6.360 -73 Y HE2 6.360 -73 Y CD1 134.570 -73 Y CD2 134.570 -73 Y CE1 116.570 -73 Y CE2 116.570 -74 N H 6.200 -74 N HA 4.970 -74 N HB2 2.540 -74 N HB3 2.840 -74 N HD21 6.580 -74 N HD22 6.910 -74 N CA 51.670 -74 N CB 42.070 -74 N N 119.120 -74 N ND2 111.600 -75 G H 8.050 -75 G HA2 4.550 -75 G HA3 3.620 -75 G CA 44.170 -75 G N 100.020 -76 Q H 9.220 -76 Q HA 5.110 -76 Q HB2 2.100 -76 Q HB3 2.280 -76 Q HG2 2.380 -76 Q HG3 2.380 -76 Q CA 55.170 -76 Q CB 32.670 -76 Q CG 33.670 -77 K H 7.480 -77 K HA 4.410 -77 K HB2 2.190 -77 K HB3 2.320 -77 K HG2 1.570 -77 K HG3 1.570 -77 K CA 54.970 -77 K CB 32.670 -77 K N 116.020 -79 R H 8.480 -79 R HA 4.260 -79 R HB2 1.760 -79 R HB3 1.870 -79 R HG2 1.720 -79 R HG3 1.720 -79 R HD2 3.210 -79 R HD3 3.210 -79 R CA 56.870 -79 R CB 30.370 -79 R CG 28.570 -79 R CD 42.870 -79 R N 122.820 -80 G H 8.490 -80 G HA2 4.430 -80 G HA3 3.940 -80 G CA 44.970 -80 G N 109.220 -81 P HA 4.580 -81 P HB2 2.180 -81 P HB3 2.180 -81 P HG2 1.950 -81 P HG3 2.080 -81 P HD2 3.540 -81 P HD3 3.750 -81 P C 178.980 -81 P CA 63.170 -81 P CB 30.370 -81 P CG 26.670 -81 P CD 50.070 -82 V H 7.690 -82 V HA 4.000 -82 V HB 2.040 -82 V HG1 0.890 -82 V HG2 0.890 -82 V C 176.680 -82 V CA 62.370 -82 V CB 32.670 -82 V CG1 20.370 -82 V CG2 20.370 -82 V N 120.320 -83 A H 8.420 -83 A HA 3.470 -83 A HB 0.740 -83 A C 175.780 -83 A CA 51.170 -83 A N 132.720 -84 T H 7.310 -84 T HA 4.610 -84 T HB 4.380 -84 T HG2 1.120 -84 T C 173.280 -84 T CA 60.370 -84 T CB 74.370 -84 T CG2 22.370 -84 T N 112.920 -85 G H 8.220 -85 G HA2 4.270 -85 G HA3 4.080 -85 G C 172.980 -85 G CA 42.470 -85 G N 105.520 -86 A H 9.120 -86 A HA 4.810 -86 A HB 1.010 -86 A C 173.980 -86 A CA 50.270 -86 A CB 17.970 -86 A N 126.520 -87 V H 9.000 -87 V HA 4.920 -87 V HB 1.740 -87 V HG1 0.740 -87 V HG2 0.830 -87 V C 179.280 -87 V CA 55.570 -87 V CB 36.170 -87 V CG1 19.770 -87 V CG2 22.870 -87 V N 124.620 -88 G H 8.150 -88 G HA2 4.130 -88 G HA3 2.870 -88 G C 168.980 -88 G CA 45.970 -88 G N 115.420 -89 V H 8.740 -89 V HA 5.320 -89 V HB 1.870 -89 V HG1 0.880 -89 V HG2 1.020 -89 V CA 58.770 -89 V CB 36.770 -89 V CG1 22.870 -89 V CG2 22.870 -89 V N 116.020 -90 L H 9.290 -90 L HA 4.960 -90 L HB2 1.490 -90 L HB3 1.690 -90 L HG 1.520 -90 L HD1 0.390 -90 L HD2 0.480 -90 L C 174.480 -90 L CA 52.870 -90 L CB 45.570 -90 L CG 26.470 -90 L CD1 23.970 -90 L CD2 25.770 -91 A H 8.090 -91 A HA 5.690 -91 A HB 1.270 -91 A C 174.780 -91 A CA 50.670 -91 A CB 21.170 -91 A N 122.820 -92 Y H 9.310 -92 Y HA 4.450 -92 Y HB2 2.430 -92 Y HB3 2.490 -92 Y HD1 6.690 -92 Y HD2 6.690 -92 Y HE1 6.660 -92 Y HE2 6.660 -92 Y C 173.280 -92 Y CA 58.270 -92 Y CD1 131.170 -92 Y CD2 131.170 -92 Y CE1 118.870 -92 Y CE2 118.870 -92 Y N 121.620 -93 L H 9.690 -93 L HA 4.730 -93 L HB2 1.150 -93 L HB3 2.010 -93 L HG 1.180 -93 L HD1 0.760 -93 L HD2 0.820 -93 L C 177.180 -93 L CA 53.270 -93 L CB 44.070 -93 L CG 25.470 -93 L CD1 26.770 -93 L CD2 26.770 -93 L N 124.020 -94 M H 9.730 -94 M HA 5.310 -94 M HB2 1.770 -94 M HB3 2.320 -94 M HG2 1.770 -94 M HG3 2.990 -94 M HE 1.910 -94 M CA 56.270 -94 M CB 31.670 -94 M CG 35.770 -94 M CE 17.570 -94 M N 127.120 -95 S H 8.100 -95 S HA 4.300 -95 S HB2 4.060 -95 S HB3 4.320 -95 S C 172.080 -95 S CA 60.770 -95 S CB 62.570 -96 D H 7.820 -96 D HA 4.650 -96 D HB2 2.540 -96 D HB3 2.940 -96 D C 177.080 -96 D CA 53.170 -96 D CB 40.870 -96 D N 119.720 -97 G H 8.510 -97 G HA2 4.260 -97 G HA3 3.560 -97 G C 172.680 -97 G CA 44.770 -97 G N 108.620 -98 N H 7.600 -98 N HA 5.300 -98 N HB2 2.440 -98 N HB3 2.600 -98 N HD21 6.650 -98 N HD22 7.050 -98 N C 173.880 -98 N CA 52.170 -98 N CB 39.870 -98 N N 117.220 -98 N ND2 115.300 -99 T H 8.880 -99 T HA 4.960 -99 T HB 3.980 -99 T HG2 1.250 -99 T C 172.980 -99 T CA 63.070 -99 T CB 71.670 -99 T CG2 19.570 -99 T N 118.520 -100 L H 9.530 -100 L HA 4.670 -100 L HB2 1.040 -100 L HB3 1.180 -100 L HG 1.040 -100 L HD1 -0.070 -100 L HD2 0.510 -100 L C 173.380 -100 L CA 54.170 -100 L CB 42.970 -100 L CG 27.570 -100 L CD1 24.470 -100 L CD2 24.170 -100 L N 130.220 -101 A H 9.270 -101 A HA 5.660 -101 A HB 1.500 -101 A CA 49.670 -101 A CB 24.570 -101 A N 130.820 -102 V H 8.870 -102 V HA 5.090 -102 V HB 2.060 -102 V HG1 1.080 -102 V HG2 1.080 -102 V CA 61.370 -102 V CB 33.670 -102 V CG1 22.870 -102 V CG2 22.870 -103 L H 8.960 -103 L HA 5.300 -103 L HB2 1.240 -103 L HB3 1.840 -103 L HG 1.530 -103 L HD1 0.770 -103 L HD2 1.020 -103 L CA 52.870 -103 L CB 45.770 -103 L CG 28.570 -103 L N 127.620 -104 F H 8.670 -104 F HA 5.440 -104 F HB2 2.830 -104 F HB3 2.980 -104 F HD1 6.910 -104 F HD2 6.910 -104 F HE1 7.120 -104 F HE2 7.120 -104 F HZ 7.400 -104 F N 119.720 -105 S H 9.030 -105 S HA 5.030 -105 S HB2 3.580 -105 S HB3 4.320 -105 S C 172.480 -105 S CA 58.270 -105 S CB 64.470 -105 S N 114.820 -106 V H 8.580 -106 V HA 5.030 -106 V HB 2.450 -106 V HG1 0.960 -106 V HG2 1.280 -106 V CA 57.970 -106 V CB 33.670 -106 V CG1 22.370 -106 V CG2 22.370 -106 V N 131.420 -107 P HA 4.380 -107 P HB2 1.530 -107 P HB3 1.890 -107 P HG2 0.730 -107 P HG3 1.340 -107 P HD2 3.510 -107 P HD3 4.370 -107 P CA 62.270 -107 P CB 33.670 -107 P CG 26.170 -107 P CD 50.470 -108 Y H 8.100 -108 Y HA 3.880 -108 Y HB2 2.990 -108 Y HB3 3.240 -108 Y HD1 6.970 -108 Y HD2 6.970 -108 Y HE1 6.810 -108 Y HE2 6.810 -108 Y CA 62.270 -108 Y CB 38.070 -108 Y N 117.820 -109 D H 8.340 -109 D N 118.520 -110 Y H 8.270 -110 Y HB2 1.750 -110 Y HB3 2.160 -110 Y HD1 5.560 -110 Y HD2 5.560 -110 Y HE1 6.250 -110 Y HE2 6.250 -110 Y C 177.280 -110 Y CA 60.370 -110 Y CB 39.870 -110 Y CD1 133.670 -110 Y CD2 133.670 -110 Y CE1 119.570 -110 Y CE2 119.570 -110 Y N 117.220 -111 N H 8.910 -111 N HA 4.420 -111 N HB2 2.190 -111 N HB3 2.790 -111 N HD21 6.850 -111 N HD22 7.050 -111 N C 178.480 -111 N CA 56.270 -111 N CB 37.270 -111 N N 118.520 -112 W H 7.080 -112 W HA 4.710 -112 W HB2 2.350 -112 W HB3 2.760 -112 W HD1 7.200 -112 W HE1 10.070 -112 W HZ2 7.560 -112 W C 175.080 -112 W CA 57.270 -112 W CB 32.370 -112 W N 115.420 -112 W NE1 127.700 -113 Y H 7.760 -113 Y HA 5.420 -113 Y HB2 2.730 -113 Y HB3 3.380 -113 Y HD1 7.660 -113 Y HD2 7.660 -113 Y HE1 7.060 -113 Y HE2 7.060 -113 Y CA 56.470 -113 Y CB 42.870 -113 Y CD1 136.470 -113 Y CD2 136.470 -113 Y CE1 119.670 -113 Y CE2 119.670 -113 Y N 117.920 -114 S H 8.280 -114 S HA 5.060 -114 S HB2 3.570 -114 S HB3 3.780 -114 S C 171.980 -114 S CA 56.370 -114 S CB 66.270 -114 S N 112.320 -115 N H 9.050 -115 N HA 5.860 -115 N HB2 2.990 -115 N HB3 3.400 -115 N HD21 6.910 -115 N HD22 7.470 -115 N C 177.980 -115 N CA 53.270 -115 N CB 39.870 -115 N N 122.820 -115 N ND2 109.100 -116 W H 9.200 -116 W HA 5.700 -116 W HB2 2.840 -116 W HB3 3.280 -116 W HD1 7.570 -116 W HE1 10.700 -116 W HZ2 7.440 -116 W C 174.480 -116 W CA 56.870 -116 W CB 35.770 -116 W N 120.320 -116 W NE1 129.500 -117 W H 9.800 -117 W HA 5.430 -117 W HB2 3.680 -117 W HB3 3.920 -117 W HD1 6.870 -117 W HE1 9.810 -117 W HZ2 7.150 -117 W C 173.380 -117 W CA 55.370 -117 W CB 32.670 -117 W N 116.620 -117 W NE1 129.000 -118 N H 9.160 -118 N HA 4.890 -118 N HB2 2.380 -118 N HB3 2.670 -118 N HD21 6.280 -118 N HD22 7.990 -118 N CA 51.170 -118 N CB 42.070 -118 N N 114.220 -118 N ND2 107.300 -119 V H 8.650 -119 V HA 5.620 -119 V HB 2.410 -119 V HG1 1.280 -119 V HG2 1.340 -119 V C 172.880 -119 V CA 59.970 -119 V CG1 21.870 -119 V CG2 22.670 -119 V N 121.620 -120 R H 8.990 -120 R HA 4.510 -120 R HB2 1.400 -120 R HB3 1.490 -120 R HG2 1.160 -120 R HG3 1.250 -120 R HD2 2.930 -120 R HD3 3.150 -120 R C 173.180 -120 R CA 53.870 -120 R CB 37.270 -120 R CG 27.470 -120 R CD 43.970 -120 R N 126.520 -121 I H 8.700 -121 I HA 5.270 -121 I HB 1.600 -121 I HG12 0.880 -121 I HG13 1.580 -121 I HG2 0.190 -121 I HD1 0.800 -121 I C 176.080 -121 I CA 60.370 -121 I CB 38.770 -121 I CG1 29.570 -121 I CG2 18.270 -121 I CD1 15.270 -121 I N 121.620 -122 Y H 9.770 -122 Y HA 4.510 -122 Y HB2 2.470 -122 Y HB3 2.860 -122 Y HD1 6.980 -122 Y HD2 6.980 -122 Y HE1 6.710 -122 Y HE2 6.710 -122 Y C 174.080 -122 Y CA 56.570 -122 Y CB 40.870 -122 Y CD1 134.570 -122 Y CD2 134.570 -122 Y CE1 119.570 -122 Y CE2 119.570 -122 Y N 128.320 -123 K H 8.360 -123 K HA 4.240 -123 K HB2 1.850 -123 K HB3 1.850 -123 K HG2 1.490 -123 K HG3 1.490 -123 K HD2 1.750 -123 K HD3 1.750 -123 K HE2 3.180 -123 K HE3 3.180 -123 K C 178.280 -123 K CA 55.970 -123 K CB 32.670 -123 K CG 25.470 -123 K CD 28.570 -123 K CE 42.870 -123 K N 122.820 -124 G H 9.030 -124 G HA2 4.060 -124 G HA3 3.880 -124 G C 173.980 -124 G CA 44.370 -124 G N 116.020 -125 K H 7.970 -125 K HA 3.750 -125 K HB2 1.630 -125 K HB3 2.790 -125 K HG2 1.060 -125 K HG3 1.250 -125 K HD2 1.640 -125 K HD3 1.640 -125 K HE2 2.910 -125 K HE3 2.910 -125 K C 175.880 -125 K CA 55.670 -125 K CB 32.670 -125 K CG 25.470 -125 K CD 30.070 -125 K CE 42.870 -125 K N 118.520 -126 R H 8.450 -126 R HA 4.360 -126 R HB2 1.170 -126 R HB3 1.170 -126 R HG2 1.720 -126 R HG3 1.720 -126 R HD2 2.910 -126 R HD3 2.910 -126 R C 174.580 -126 R CA 54.170 -126 R CB 32.470 -126 R CG 26.470 -126 R CD 41.870 -126 R N 117.920 -127 R H 7.830 -127 R HA 3.840 -127 R HB2 1.490 -127 R HB3 1.610 -127 R HG2 1.350 -127 R HG3 1.490 -127 R HD2 3.120 -127 R HD3 3.260 -127 R C 176.280 -127 R CA 55.770 -127 R CB 30.170 -127 R CG 28.270 -127 R CD 43.970 -127 R N 120.320 -128 A H 9.300 -128 A HA 4.530 -128 A HB 1.080 -128 A C 177.180 -128 A CA 52.270 -128 A CB 18.770 -128 A N 124.620 -129 D H 6.930 -129 D HA 3.750 -129 D HB2 2.700 -129 D HB3 2.800 -129 D CA 51.770 -129 D CB 40.470 -129 D N 120.920 -130 Q H 8.000 -130 Q HA 3.590 -130 Q HB2 1.770 -130 Q HB3 2.120 -130 Q HG2 2.440 -130 Q HG3 2.440 -130 Q HE21 6.770 -130 Q HE22 7.920 -130 Q C 176.980 -130 Q CA 59.070 -130 Q CG 33.670 -130 Q N 118.520 -130 Q NE2 111.100 -131 R H 7.580 -131 R HA 4.030 -131 R HB2 1.820 -131 R HB3 1.820 -131 R HG2 1.540 -131 R HG3 1.590 -131 R HD2 3.200 -131 R HD3 3.200 -131 R CA 58.570 -131 R CB 28.070 -131 R CG 26.470 -131 R CD 44.970 -131 R N 119.120 -132 M H 8.190 -132 M HA 3.780 -132 M HB2 1.790 -132 M HB3 2.280 -132 M HG2 2.050 -132 M HG3 2.050 -132 M HE 1.200 -132 M C 179.080 -132 M CA 59.070 -132 M CB 34.670 -132 M CG 32.670 -132 M CE 16.770 -133 Y H 8.280 -133 Y HA 4.080 -133 Y HB2 2.290 -133 Y HB3 2.570 -133 Y HD1 6.890 -133 Y HD2 6.890 -133 Y HE1 6.820 -133 Y HE2 6.820 -133 Y C 179.280 -133 Y CA 58.970 -133 Y CB 36.770 -133 Y N 118.520 -134 E H 8.440 -134 E HA 3.780 -134 E HB2 1.940 -134 E HB3 2.160 -134 E HG2 2.030 -134 E HG3 2.190 -134 E CA 57.170 -134 E CB 26.470 -134 E CG 30.570 -134 E N 117.220 -135 E H 8.590 -135 E HA 4.330 -135 E HB2 2.320 -135 E HB3 2.610 -135 E CA 55.170 -135 E N 120.320 -136 L H 8.490 -136 L HA 4.330 -136 L HB2 1.740 -136 L HB3 1.740 -136 L HG 1.420 -136 L HD1 0.820 -136 L HD2 0.820 -136 L CA 56.270 -136 L CB 44.970 -136 L N 121.620 -137 Y HB2 2.680 -137 Y HB3 3.400 -137 Y HD1 7.250 -137 Y HD2 7.250 -137 Y HE1 6.480 -137 Y HE2 6.480 -137 Y CA 60.270 -137 Y CB 38.770 -137 Y CD1 134.570 -137 Y CD2 134.570 -137 Y CE1 118.670 -137 Y CE2 118.670 -138 Y H 8.280 -138 Y HA 4.170 -138 Y HB2 2.930 -138 Y HB3 2.930 -138 Y HD1 7.270 -138 Y HD2 7.270 -138 Y HE1 6.890 -138 Y HE2 6.890 -138 Y C 178.380 -138 Y CA 59.670 -138 Y CB 38.270 -138 Y CD1 136.470 -138 Y CD2 136.470 -138 Y CE1 117.670 -138 Y CE2 117.670 -138 Y N 111.720 -139 N H 7.580 -139 N HA 5.080 -139 N HB2 2.900 -139 N HB3 2.970 -139 N C 176.680 -139 N CA 54.570 -139 N CB 40.470 -139 N N 115.420 -140 L H 7.190 -140 L HA 4.670 -140 L HB2 1.320 -140 L HB3 1.630 -140 L HG 1.360 -140 L HD1 0.710 -140 L HD2 0.710 -140 L CA 54.170 -140 L CG 25.670 -140 L CD1 21.370 -140 L CD2 21.370 -140 L N 118.520 -141 S H 8.480 -141 S HA 3.880 -141 S HB2 3.660 -141 S HB3 3.660 -141 S CA 57.370 -141 S CB 61.370 -141 S N 114.820 -142 P HA 3.810 -142 P HB2 1.770 -142 P HB3 2.050 -142 P HG2 1.170 -142 P HG3 1.550 -142 P HD2 2.910 -142 P HD3 3.190 -142 P CA 63.170 -142 P CB 33.170 -142 P CG 26.570 -142 P CD 51.170 -143 F H 8.500 -143 F HA 4.400 -143 F HB2 0.600 -143 F HB3 2.000 -143 F HD1 5.950 -143 F HD2 5.950 -143 F HE1 7.110 -143 F HE2 7.110 -143 F HZ 6.810 -143 F C 174.780 -143 F CA 56.270 -143 F CD1 130.870 -143 F CD2 130.870 -143 F CE1 131.770 -143 F CE2 131.770 -143 F CZ 132.670 -143 F N 117.920 -144 R H 8.550 -144 R HA 3.690 -144 R HB2 1.270 -144 R HB3 1.270 -144 R HG2 0.630 -144 R HG3 0.860 -144 R HD2 2.830 -144 R HD3 2.900 -144 R C 177.680 -144 R CA 56.270 -144 R CB 30.970 -144 R CG 28.570 -144 R CD 42.870 -144 R N 122.820 -145 G H 8.100 -145 G HA2 4.380 -145 G HA3 3.300 -145 G C 172.680 -145 G CA 48.070 -145 G N 109.820 -146 D H 8.100 -146 D HA 4.460 -146 D HB2 2.100 -146 D HB3 3.120 -146 D C 177.080 -146 D CA 51.270 -146 D CB 40.370 -146 D N 125.320 -147 N H 8.740 -147 N HA 3.590 -147 N HB2 2.900 -147 N HB3 3.270 -147 N C 172.880 -147 N CA 54.870 -147 N CB 37.770 -147 N N 112.320 -148 G H 7.450 -148 G HA2 4.670 -148 G HA3 3.570 -148 G C 171.680 -148 G CA 43.970 -148 G N 104.920 -149 W H 8.570 -149 W HA 5.460 -149 W HB2 3.090 -149 W HB3 3.190 -149 W C 178.080 -149 W CA 56.570 -149 W CB 30.570 -149 W N 119.720 -150 H H 9.800 -150 H HA 5.000 -150 H HB2 2.070 -150 H HB3 2.380 -150 H HD2 7.120 -150 H C 174.680 -150 H CA 54.470 -150 H N 118.520 -151 T H 9.140 -151 T HA 5.850 -151 T HB 4.260 -151 T HG2 1.330 -151 T C 173.480 -151 T CA 61.370 -151 T CB 70.670 -151 T CG2 21.370 -151 T N 120.320 -152 R H 8.970 -152 R HA 4.800 -152 R HB2 2.290 -152 R HB3 2.290 -152 R HG2 1.850 -152 R HG3 2.070 -152 R HD2 2.990 -152 R HD3 2.990 -152 R C 174.680 -152 R CA 55.870 -152 R CG 33.670 -152 R CD 42.870 -152 R N 124.020 -153 N H 9.310 -153 N HA 4.810 -153 N HB2 2.920 -153 N HB3 3.150 -153 N HD21 7.010 -153 N HD22 7.770 -153 N C 175.680 -153 N CA 53.970 -153 N CB 37.770 -153 N N 127.120 -153 N ND2 111.600 -154 L H 8.710 -154 L HA 4.580 -154 L HB2 1.880 -154 L HB3 1.880 -154 L HG 1.740 -154 L HD1 0.930 -154 L HD2 0.930 -154 L C 178.880 -154 L CA 54.670 -154 L CB 43.970 -154 L CG 27.570 -154 L CD1 23.470 -154 L CD2 23.470 -154 L N 124.020 -155 G H 8.030 -155 G HA2 4.290 -155 G HA3 3.820 -155 G CA 44.970 -155 G N 106.820 -156 Y H 8.220 -156 Y HA 3.940 -156 Y HB2 3.140 -156 Y HB3 3.140 -156 Y HD1 6.960 -156 Y HD2 6.960 -156 Y HE1 6.710 -156 Y HE2 6.710 -156 Y C 176.180 -156 Y CA 58.970 -156 Y CB 34.370 -156 Y CD1 135.470 -156 Y CD2 135.470 -156 Y CE1 118.670 -156 Y CE2 118.670 -157 G H 8.620 -157 G HA2 4.230 -157 G HA3 3.820 -157 G C 175.480 -157 G CA 45.570 -157 G N 104.920 -158 L H 8.090 -158 L HA 5.570 -158 L HB2 1.430 -158 L HB3 2.040 -158 L HG 1.900 -158 L HD1 0.980 -158 L HD2 1.110 -158 L C 176.080 -158 L CA 53.470 -158 L CB 46.970 -158 L CG 25.870 -158 L CD1 24.470 -158 L CD2 26.770 -158 L N 120.920 -159 K H 9.620 -159 K HA 5.180 -159 K HB2 1.870 -159 K HB3 1.870 -159 K HG2 1.390 -159 K HG3 1.390 -159 K HD2 1.690 -159 K HD3 1.690 -159 K HE2 2.980 -159 K HE3 2.980 -159 K C 173.980 -159 K CA 54.870 -159 K CB 36.770 -159 K CG 23.470 -159 K CD 29.570 -159 K CE 43.970 -159 K N 120.320 -160 S H 9.230 -160 S HA 5.920 -160 S HB2 3.990 -160 S HB3 4.070 -160 S CA 56.270 -160 S CB 67.570 -160 S N 113.520 -161 R H 8.940 -161 R HA 5.720 -161 R HB2 1.900 -161 R HB3 2.060 -161 R HG2 1.740 -161 R HG3 1.740 -161 R HD2 2.950 -161 R HD3 2.950 -161 R C 175.780 -161 R CA 55.170 -161 R CB 33.170 -161 R CG 28.570 -161 R CD 42.870 -162 G H 9.510 -162 G HA2 5.830 -162 G HA3 3.630 -162 G C 169.880 -162 G CA 46.670 -162 G N 113.520 -163 F H 8.320 -163 F HA 4.410 -163 F HB2 0.430 -163 F HB3 1.620 -163 F HD1 5.870 -163 F HD2 5.870 -163 F HE1 6.790 -163 F HE2 6.790 -163 F HZ 6.980 -163 F C 171.980 -163 F CA 55.770 -163 F CD1 131.170 -163 F CD2 131.170 -163 F CE1 131.770 -163 F CE2 131.770 -163 F N 122.220 -164 M H 7.340 -164 M HA 5.490 -164 M HB2 1.500 -164 M HB3 1.760 -164 M HG2 2.570 -164 M HG3 3.720 -164 M HE 2.180 -164 M C 172.280 -164 M CA 53.170 -164 M CB 38.770 -164 M CG 32.670 -164 M CE 20.070 -164 M N 127.720 -165 N H 8.050 -165 N HA 4.760 -165 N HB2 2.840 -165 N HB3 3.590 -165 N CA 50.670 -165 N CB 39.270 -165 N N 123.420 -166 S H 7.630 -166 S HA 4.760 -166 S HB2 3.630 -166 S HB3 4.140 -166 S C 175.080 -166 S CA 58.070 -166 S CB 65.470 -166 S N 109.220 -167 S H 6.810 -167 S HA 4.320 -167 S HB2 3.660 -167 S HB3 3.970 -167 S CA 56.570 -167 S CB 64.570 -167 S N 116.620 -168 G H 8.240 -168 G HA2 4.840 -168 G HA3 3.680 -168 G CA 48.070 -168 G N 106.820 -169 H H 7.850 -169 H HA 5.150 -169 H HB2 2.920 -169 H HB3 3.440 -169 H HD2 7.010 -169 H C 171.580 -169 H CA 53.170 -169 H CB 30.470 -169 H N 119.120 -170 A H 8.800 -170 A HA 5.350 -170 A HB 1.500 -170 A C 175.980 -170 A CA 52.170 -170 A CB 21.470 -170 A N 127.120 -171 I H 8.400 -171 I HA 4.970 -171 I HB 1.580 -171 I HG12 0.880 -171 I HG13 0.880 -171 I HG2 0.830 -171 I HD1 0.510 -171 I C 173.080 -171 I CA 58.670 -171 I CB 42.270 -171 I CG1 27.070 -171 I CG2 19.370 -171 I CD1 14.170 -171 I N 116.020 -172 L H 8.260 -172 L HA 5.270 -172 L HB2 1.120 -172 L HB3 1.770 -172 L HG 1.180 -172 L HD1 0.180 -172 L HD2 0.180 -172 L CA 52.770 -172 L CB 47.070 -172 L CG 28.270 -172 L CD1 23.470 -172 L CD2 27.770 -172 L N 124.620 -173 E H 8.940 -173 E HA 5.000 -173 E HB2 1.920 -173 E HB3 1.920 -173 E CA 60.170 -173 E N 128.320 -174 I H 8.970 -174 I HA 5.060 -174 I HB 1.720 -174 I HG12 0.620 -174 I HG13 1.330 -174 I HG2 1.080 -174 I HD1 0.950 -174 I CA 59.770 -174 I CB 42.970 -174 I CG1 27.570 -174 I CG2 18.270 -174 I CD1 16.270 -174 I N 124.720 -175 H H 9.870 -175 H HA 5.280 -175 H HB2 3.140 -175 H HB3 3.410 -175 H HD2 7.050 -176 V H 9.240 -176 V HA 5.200 -176 V HB 2.630 -176 V HG1 1.150 -176 V HG2 1.200 -176 V CG1 20.770 -176 V CG2 20.770 -177 T H 9.140 -177 T HA 4.890 -177 T HB 4.490 -177 T HG2 1.140 -177 T CG2 21.170 -178 K H 8.310 -178 K HA 4.700 -178 K HB2 2.030 -178 K HB3 2.030 -178 K HG2 1.570 -178 K HG3 1.570 -178 K HD2 1.740 -178 K HD3 1.870 -178 K HE2 3.000 -178 K HE3 3.000 -178 K CG 25.470 -178 K CD 29.570 -178 K CE 41.870 -179 A H 8.420 -179 A HA 4.000 -179 A HB 1.200 - -S2 -6 0.824286848567 G -7 0.814947896585 A -14 0.913543941564 L -60 0.783423708106 V -64 0.929121429056 K -120 0.90299436028 R -147 0.930259387725 N -160 0.948930817496 S -162 0.942203820112 G -169 0.890464326343 H - -pH -3.90 diff --git a/train_model/shifts/R168_bmr4638.tab b/train_model/shifts/R168_bmr4638.tab deleted file mode 100644 index 8006d57..0000000 --- a/train_model/shifts/R168_bmr4638.tab +++ /dev/null @@ -1,727 +0,0 @@ -DATA SEQUENCE GEWEIIDIGPFTQNLGKFAVDEENKIGQYGRLTFNKVIRPCMKKTIYENEGFREIKGYEYQLYVYASDKLFRADISEDYKTRGRKLLRFNGPVP - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 G HA2 4.170 -1 G H 8.970 -1 G N 111.880 -2 E HA 4.440 -2 E HB2 2.160 -2 E HB3 2.060 -2 E HG2 2.430 -2 E H 8.620 -2 E N 119.760 -3 W HA 4.820 -3 W HB2 3.170 -3 W HD1 7.420 -3 W HE1 10.110 -3 W HE3 7.330 -3 W H 8.240 -3 W HZ2 6.910 -3 W HZ3 6.920 -3 W NE1 130.030 -3 W N 120.010 -4 E HA 4.930 -4 E HB2 2.250 -4 E HB3 2.130 -4 E HG2 2.580 -4 E H 9.510 -4 E N 121.850 -5 I HA 4.850 -5 I HB 1.970 -5 I HG12 1.780 -5 I HG13 1.380 -5 I H 8.750 -5 I HD1 0.990 -5 I HG2 1.120 -5 I N 124.470 -6 I HA 4.880 -6 I HB 2.110 -6 I HG12 1.540 -6 I H 8.570 -6 I HD1 1.110 -6 I HG2 1.040 -6 I N 122.240 -7 D HA 4.790 -7 D HB2 2.880 -7 D H 8.350 -7 D N 119.640 -8 I HA 4.580 -8 I HB 2.010 -8 I HG12 1.580 -8 I HG13 1.380 -8 I H 8.130 -8 I HD1 0.950 -8 I HG2 0.990 -8 I N 116.860 -9 G HA2 4.320 -9 G H 8.120 -9 G N 112.660 -10 P HA 4.290 -10 P HB2 2.300 -10 P HB3 2.510 -10 P HD2 3.890 -10 P HD3 3.760 -10 P HG2 2.140 -11 F HA 4.330 -11 F HB2 3.330 -11 F HB3 3.130 -11 F HD1 7.160 -11 F HD2 7.160 -11 F H 8.580 -11 F N 117.370 -12 T HA 3.750 -12 T HB 4.390 -12 T H 7.790 -12 T HG2 1.510 -12 T N 112.470 -13 Q HA 4.290 -13 Q HB2 2.400 -13 Q HB3 2.230 -13 Q HG2 2.630 -13 Q H 8.510 -13 Q N 120.810 -14 N HA 4.310 -14 N HB2 2.880 -14 N HB3 2.710 -14 N HD21 7.480 -14 N HD22 6.950 -14 N H 8.050 -14 N ND2 113.130 -14 N N 116.730 -15 L HA 3.890 -15 L HB2 1.850 -15 L HG 1.100 -15 L H 7.540 -15 L HD1 0.240 -15 L HD2 -0.030 -15 L N 121.620 -16 G HA2 3.560 -16 G H 7.980 -16 G N 106.650 -17 K HA 3.140 -17 K HB2 1.230 -17 K HD2 1.610 -17 K HG2 0.830 -17 K H 7.610 -17 K N 122.490 -18 F HA 4.290 -18 F HB2 3.290 -18 F HD1 7.240 -18 F HD2 7.240 -18 F HE1 7.160 -18 F HE2 7.160 -18 F H 7.810 -18 F HZ 7.110 -18 F N 119.500 -19 A HA 3.660 -19 A H 8.210 -19 A HB 1.640 -19 A N 120.420 -20 V HA 3.060 -20 V HB 2.120 -20 V H 7.840 -20 V HG1 1.200 -20 V HG2 0.820 -20 V N 115.960 -21 D HA 4.330 -21 D HB2 2.920 -21 D HB3 2.710 -21 D H 8.550 -21 D N 120.010 -22 E HA 3.900 -22 E HB2 1.650 -22 E HB3 1.770 -22 E H 8.320 -22 E N 118.220 -23 E HA 3.880 -23 E HB2 1.220 -23 E HB3 1.080 -23 E HG2 1.790 -23 E H 8.370 -23 E N 121.960 -24 N HA 4.640 -24 N HB2 2.980 -24 N HB3 2.720 -24 N H 8.760 -24 N N 121.660 -25 K HA 4.120 -25 K HB2 1.970 -25 K HD2 1.670 -25 K HE2 2.950 -25 K HG2 1.440 -25 K H 7.250 -25 K N 119.090 -26 I HA 3.920 -26 I HB 1.920 -26 I HG12 1.650 -26 I HG13 1.200 -26 I H 7.350 -26 I HD1 0.880 -26 I HG2 1.040 -26 I N 118.800 -27 G HA2 4.140 -27 G HA3 3.840 -27 G H 8.220 -27 G N 103.900 -28 Q HA 4.010 -28 Q HB2 1.780 -28 Q HG2 2.000 -28 Q H 6.860 -28 Q N 118.640 -29 Y HA 4.780 -29 Y HB2 3.500 -29 Y HB3 2.390 -29 Y HD1 7.150 -29 Y HD2 7.150 -29 Y HE1 7.170 -29 Y HE2 7.170 -29 Y H 8.550 -29 Y N 116.310 -30 G HA2 4.150 -30 G HA3 3.760 -30 G H 7.340 -30 G N 106.330 -31 R HA 4.300 -31 R HB2 1.800 -31 R HB3 1.690 -31 R HD2 3.180 -31 R HG2 1.520 -31 R H 8.450 -31 R HE 7.160 -31 R NE 115.140 -31 R N 122.730 -32 L HA 4.850 -32 L HB2 1.740 -32 L HB3 1.010 -32 L HG 1.590 -32 L H 9.620 -32 L HD1 0.850 -32 L HD2 0.300 -32 L N 129.480 -33 T HA 4.540 -33 T HB 4.020 -33 T H 8.400 -33 T HG2 1.260 -33 T N 117.000 -34 F HA 4.100 -34 F HB2 3.090 -34 F HB3 3.030 -34 F HD1 7.070 -34 F HD2 7.070 -34 F HE1 7.250 -34 F HE2 7.250 -34 F H 9.390 -34 F HZ 7.730 -34 F N 127.400 -35 N HA 4.850 -35 N HB2 2.810 -35 N HB3 2.600 -35 N HD21 7.050 -35 N HD22 6.950 -35 N H 8.450 -35 N ND2 108.020 -35 N N 125.000 -36 K HA 4.440 -36 K HB2 2.160 -36 K HD2 1.790 -36 K HG2 1.200 -36 K H 7.140 -36 K N 110.290 -37 V HA 5.120 -37 V HB 2.100 -37 V H 9.180 -37 V HG1 1.370 -37 V HG2 1.270 -37 V N 121.230 -38 I HA 4.900 -38 I HB 2.200 -38 I HG12 2.210 -38 I HG13 1.450 -38 I H 7.880 -38 I HD1 0.790 -38 I HG2 1.080 -38 I N 117.230 -39 R HA 4.410 -39 R HB2 1.830 -39 R HD2 3.330 -39 R HG2 1.930 -39 R H 8.260 -39 R HE 7.420 -39 R NE 115.830 -39 R N 118.950 -40 P HA 4.850 -40 P HB2 2.420 -40 P HB3 1.950 -41 C HA 5.020 -41 C HB2 3.060 -41 C HB3 2.880 -41 C HG 2.110 -41 C H 9.190 -41 C N 124.790 -42 M HA 5.860 -42 M HB2 1.890 -42 M HG2 2.460 -42 M HG3 2.270 -42 M H 8.350 -42 M N 123.010 -43 K HA 5.700 -43 K HB2 1.730 -43 K HB3 1.660 -43 K HD2 1.460 -43 K HE2 2.590 -43 K HE3 2.450 -43 K HG2 1.110 -43 K HG3 0.860 -43 K H 9.760 -43 K N 122.920 -44 K HA 4.750 -44 K HB2 0.740 -44 K HB3 0.460 -44 K HD2 0.590 -44 K HE2 2.230 -44 K HE3 2.070 -44 K HG2 0.560 -44 K H 9.350 -44 K N 127.210 -45 T HA 4.330 -45 T HB 3.820 -45 T H 8.600 -45 T HG2 0.560 -45 T N 121.990 -46 I HA 4.110 -46 I HB 1.430 -46 I HG12 1.180 -46 I HG13 0.970 -46 I H 8.490 -46 I HD1 0.610 -46 I HG2 0.810 -46 I N 126.480 -47 Y HA 4.890 -47 Y HB2 3.010 -47 Y HB3 2.700 -47 Y HD1 6.880 -47 Y HD2 6.880 -47 Y HE1 6.630 -47 Y HE2 6.630 -47 Y H 8.750 -47 Y N 126.210 -48 E HA 4.400 -48 E HB2 2.000 -48 E HB3 2.120 -48 E HG2 2.410 -48 E HG3 2.360 -48 E H 8.840 -48 E N 119.150 -49 N HA 4.760 -49 N HB2 2.950 -49 N HB3 2.820 -49 N HD21 7.610 -49 N HD22 6.850 -49 N H 8.540 -49 N ND2 113.610 -49 N N 118.100 -50 E HA 4.330 -50 E HB2 2.150 -50 E HB3 1.940 -50 E HG2 2.370 -50 E H 8.180 -50 E N 119.860 -51 G HA2 4.000 -51 G HA3 3.690 -51 G H 8.300 -51 G N 109.630 -52 F HA 4.460 -52 F HB2 3.120 -52 F HB3 2.920 -52 F HD1 7.120 -52 F HD2 7.120 -52 F HE1 7.360 -52 F HE2 7.360 -52 F H 7.920 -52 F HZ 7.340 -52 F N 118.520 -53 R HA 4.140 -53 R HB2 1.760 -53 R HD2 3.000 -53 R HG2 1.380 -53 R H 8.260 -53 R HE 7.000 -53 R NE 115.820 -53 R N 119.840 -54 E HA 4.590 -54 E HB2 2.030 -54 E HG2 2.400 -54 E H 8.300 -54 E N 120.740 -55 I HA 3.540 -55 I HB 0.750 -55 I HG12 0.430 -55 I HG13 1.450 -55 I H 8.460 -55 I HD1 0.730 -55 I HG2 0.180 -55 I N 126.410 -56 K HA 4.410 -56 K HB2 1.420 -56 K HD2 1.590 -56 K HE2 2.990 -56 K HG2 1.420 -56 K H 9.080 -56 K N 126.860 -57 G HA2 4.580 -57 G HA3 3.610 -57 G H 7.690 -57 G N 107.040 -58 Y HA 5.500 -58 Y HB2 2.620 -58 Y HB3 2.490 -58 Y HD1 7.060 -58 Y HD2 7.060 -58 Y HE1 6.810 -58 Y HE2 6.810 -58 Y H 8.920 -58 Y N 115.460 -59 E HA 5.450 -59 E HB2 1.880 -59 E HB3 1.820 -59 E HG2 2.460 -59 E H 9.070 -59 E N 121.910 -60 Y HA 5.960 -60 Y HB2 2.920 -60 Y HB3 2.770 -60 Y HD1 6.960 -60 Y HD2 6.960 -60 Y HE1 6.770 -60 Y HE2 6.770 -60 Y H 9.720 -60 Y N 121.750 -61 Q HA 5.510 -61 Q HB2 1.590 -61 Q HB3 1.470 -61 Q HG2 1.880 -61 Q HG3 1.830 -61 Q H 9.180 -61 Q N 121.540 -62 L HA 5.320 -62 L HB2 1.730 -62 L HB3 1.630 -62 L HG 1.780 -62 L H 9.310 -62 L HD1 0.970 -62 L HD2 0.860 -62 L N 125.740 -63 Y HA 5.040 -63 Y HB2 2.860 -63 Y HB3 2.630 -63 Y HD1 7.030 -63 Y HD2 7.030 -63 Y HE1 6.700 -63 Y HE2 6.700 -63 Y H 9.710 -63 Y N 123.380 -64 V HA 4.800 -64 V HB 1.930 -64 V H 9.140 -64 V HG1 1.040 -64 V N 121.340 -65 Y HA 5.590 -65 Y HB2 3.190 -65 Y HB3 2.790 -65 Y HD1 6.750 -65 Y HD2 6.750 -65 Y H 9.460 -65 Y N 127.010 -66 A HA 5.140 -66 A H 9.920 -66 A HB 1.410 -66 A N 127.700 -67 S HA 4.200 -67 S HB2 4.360 -67 S HB3 4.110 -67 S H 9.480 -67 S N 117.520 -68 D HA 4.120 -68 D HB2 3.210 -68 D HB3 3.110 -68 D H 9.330 -68 D N 109.460 -69 K HA 4.620 -69 K HB2 1.970 -69 K HD2 1.220 -69 K HE2 3.180 -69 K HG2 1.480 -69 K H 8.300 -69 K N 120.970 -70 L HA 4.360 -70 L HB2 1.990 -70 L HG 1.160 -70 L H 8.160 -70 L HD1 0.680 -70 L HD2 0.130 -70 L N 123.010 -71 F HA 4.840 -71 F HB2 2.060 -71 F HB3 1.750 -71 F HD1 6.730 -71 F HD2 6.730 -71 F HE1 6.920 -71 F HE2 6.920 -71 F H 9.010 -71 F N 123.540 -72 R HA 4.950 -72 R HB2 1.690 -72 R HB3 1.270 -72 R HD2 2.710 -72 R HG2 1.060 -72 R HG3 1.000 -72 R H 8.720 -72 R HE 6.570 -72 R NE 114.430 -72 R N 120.010 -73 A HA 5.380 -73 A H 9.080 -73 A HB 1.270 -73 A N 127.220 -74 D HA 6.290 -74 D HB2 3.000 -74 D HB3 2.690 -74 D H 8.820 -74 D N 120.150 -75 I HA 5.320 -75 I HB 1.900 -75 I HG12 1.760 -75 I HG13 1.350 -75 I H 9.600 -75 I HD1 1.080 -75 I HG2 1.090 -75 I N 125.350 -76 S HA 5.650 -76 S HB2 4.120 -76 S HB3 3.870 -76 S H 9.590 -76 S N 120.850 -77 E HA 5.320 -77 E HB2 2.320 -77 E HB3 2.060 -77 E HG2 2.250 -77 E H 9.160 -77 E N 123.000 -78 D HA 4.820 -78 D HB2 2.870 -78 D HB3 2.810 -78 D H 8.700 -78 D N 127.290 -79 Y HA 4.240 -79 Y HB2 2.760 -79 Y HB3 2.520 -79 Y HD1 7.010 -79 Y HD2 7.010 -79 Y HE1 6.930 -79 Y HE2 6.930 -79 Y H 8.560 -79 Y N 126.820 -80 K HA 4.010 -80 K HB2 2.030 -80 K HB3 1.980 -80 K HD2 1.790 -80 K HD3 1.650 -80 K HE2 3.110 -80 K HG2 1.480 -80 K H 8.420 -80 K N 116.800 -81 T HA 4.390 -81 T HB 4.410 -81 T H 8.230 -81 T HG1 5.040 -81 T HG2 1.290 -81 T N 106.360 -82 R HA 4.230 -82 R HB2 2.190 -82 R HB3 2.100 -82 R HD2 3.230 -82 R HD3 3.170 -82 R HG2 1.600 -82 R H 7.790 -82 R HE 7.080 -82 R NE 115.880 -82 R N 115.360 -83 G HA2 4.030 -83 G HA3 3.710 -83 G H 8.360 -83 G N 106.820 -84 R HA 5.500 -84 R HB2 1.010 -84 R HD2 2.460 -84 R HG2 1.550 -84 R HG3 1.220 -84 R H 8.360 -84 R HE 7.080 -84 R NE 115.760 -84 R N 122.710 -85 K HA 4.850 -85 K HB2 1.860 -85 K HD2 1.740 -85 K HE2 3.040 -85 K HG2 1.480 -85 K HG3 1.360 -85 K H 8.740 -85 K N 119.750 -86 L HA 4.760 -86 L HB2 2.180 -86 L HB3 1.130 -86 L HG 1.510 -86 L H 9.500 -86 L HD1 1.270 -86 L HD2 1.010 -86 L N 126.480 -87 L HA 4.540 -87 L HB2 1.740 -87 L HB3 1.630 -87 L HG 1.760 -87 L H 9.210 -87 L HD1 0.930 -87 L N 128.890 -88 R HA 4.680 -88 R HB2 1.960 -88 R HD2 3.270 -88 R HG2 1.710 -88 R H 7.780 -88 R HE 7.270 -88 R NE 115.240 -88 R N 114.450 -89 F HA 5.120 -89 F HB2 3.400 -89 F HB3 2.750 -89 F HD1 6.830 -89 F HD2 6.830 -89 F HE1 5.970 -89 F HE2 5.970 -89 F H 8.770 -89 F HZ 6.130 -89 F N 127.130 -90 N HA 5.610 -90 N HB2 2.830 -90 N HB3 2.680 -90 N HD21 7.620 -90 N HD22 6.920 -90 N H 8.830 -90 N ND2 112.800 -90 N N 123.670 -91 G HA2 4.410 -91 G HA3 3.610 -91 G H 8.210 -91 G N 107.350 -92 P HA 4.530 -92 P HB2 2.120 -92 P HB3 1.940 -92 P HD2 3.160 -92 P HD3 2.950 -93 V HA 4.890 -93 V HB 2.300 -93 V H 8.620 -93 V HG1 0.970 -93 V HG2 0.700 -93 V N 118.300 -94 P HD2 3.810 -94 P HD3 3.610 - -S2 -1 0.8025248205 G -2 0.824203959373 E -3 0.867900371812 W -4 0.919166215484 E -5 0.94150031418 I -6 0.931554698727 I -7 0.894696533175 D -8 0.864728516748 I -9 0.837929537649 G -10 0.847470796369 P -11 0.855306658653 F -12 0.873466504432 T -13 0.867809599381 Q -14 0.878271791127 N -15 0.897085272798 L -16 0.921379445835 G -17 0.938561342104 K -18 0.9417243334 F -19 0.948570709044 A -20 0.946211162162 V -21 0.934405451985 D -22 0.907040533259 E -23 0.869537232213 E -24 0.829967552501 N -25 0.823844891254 K -26 0.829748984999 I -27 0.854188863585 G -28 0.854140594958 Q -29 0.84294567204 Y -30 0.840012924339 G -31 0.846853345926 R -32 0.882522012479 L -33 0.897006708754 T -34 0.909841101783 F -35 0.912589965693 N -36 0.932319091465 K -37 0.945181280227 V -38 0.944492230738 I -39 0.929874608194 R -40 0.933301728433 P -41 0.946046689689 C -42 0.965514207428 M -43 0.96105884257 K -44 0.914705782686 K -45 0.863294937256 T -46 0.813502614797 I -47 0.789959959966 Y -48 0.686026021151 E -49 0.621962623909 N -50 0.589965655034 E -51 0.651704339795 G -52 0.716630301683 F -53 0.795528624252 R -54 0.840898205104 E -55 0.889983846606 I -56 0.902593546329 K -57 0.92947223458 G -58 0.952010820444 Y -59 0.969300716103 E -60 0.976131716775 Y -61 0.973247557694 Q -62 0.966908659194 L -63 0.960705953484 Y -64 0.959404211491 V -65 0.956891320634 Y -66 0.952860807798 A -67 0.940256800045 S -68 0.927043284588 D -69 0.879773701047 K -70 0.867267053142 L -71 0.878207521604 F -72 0.933448633018 R -73 0.965634508381 A -74 0.975176212162 D -75 0.974852382426 I -76 0.968113554106 S -77 0.952092421856 E -78 0.92773817935 D -79 0.903660858119 Y -80 0.886454896703 K -81 0.862867853797 T -82 0.87292266578 R -83 0.888341168411 G -84 0.931094606108 R -85 0.932710554776 K -86 0.931329716591 L -87 0.924289403502 L -88 0.933646260085 R -89 0.937078067621 F -90 0.927285937894 N -91 0.903863067006 G -92 0.886494823688 P -93 0.878939033161 V - -pH -2.90 diff --git a/train_model/shifts/R169_bmr5529.tab b/train_model/shifts/R169_bmr5529.tab deleted file mode 100644 index baa704d..0000000 --- a/train_model/shifts/R169_bmr5529.tab +++ /dev/null @@ -1,705 +0,0 @@ -DATA SEQUENCE GEWEIIDIGPFTQNLAKFAVDEENKIGQYGRLTFNKVIRPCMKKTIYENEGFREIKGYEYQLYVYASDKLFRADISEDYKTRGRKLLRFNGPVP - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 G HA2 4.320 -1 G HA3 4.170 -1 G H 8.960 -2 E HA 4.490 -2 E HB2 2.180 -2 E HB3 2.060 -2 E HG2 2.460 -2 E H 8.560 -2 E N 119.810 -3 W HA 4.850 -3 W HB2 3.180 -3 W HD1 7.420 -3 W HE1 10.110 -3 W HE3 7.360 -3 W HH2 7.410 -3 W H 8.260 -3 W HZ2 6.890 -3 W HZ3 6.880 -3 W NE1 130.030 -3 W N 120.050 -4 E HA 4.930 -4 E HB2 2.260 -4 E HB3 2.140 -4 E HG2 2.590 -4 E H 9.580 -4 E N 121.900 -5 I HA 4.840 -5 I HB 1.980 -5 I HG12 1.780 -5 I HG13 1.400 -5 I H 8.760 -5 I HD1 1.000 -5 I HG2 1.130 -5 I N 124.520 -6 I HA 4.850 -6 I HB 2.130 -6 I HG12 1.500 -6 I H 8.590 -6 I HD1 1.130 -6 I HG2 1.030 -6 I N 122.290 -7 D HA 4.870 -7 D HB2 3.160 -7 D H 8.260 -7 D N 119.680 -8 I HA 4.380 -8 I HB 1.990 -8 I HG12 1.950 -8 I HG13 1.890 -8 I H 8.230 -8 I HD1 1.000 -8 I HG2 1.320 -8 I N 116.910 -9 G HA2 4.300 -9 G H 7.940 -10 P HA 4.300 -10 P HB2 2.300 -10 P HB3 2.510 -10 P HD2 3.890 -10 P HD3 3.760 -10 P HG2 2.140 -10 P HG3 2.030 -11 F HA 4.390 -11 F HB2 3.330 -11 F HB3 3.140 -11 F H 8.530 -11 F N 117.420 -12 T HA 3.720 -12 T HB 4.400 -12 T H 7.880 -12 T HG2 1.500 -12 T N 112.520 -13 Q HA 3.990 -13 Q HB2 2.290 -13 Q HB3 2.160 -13 Q HE21 7.460 -13 Q HE22 7.000 -13 Q HG2 2.480 -13 Q H 8.490 -13 Q NE2 111.820 -13 Q N 120.860 -14 N HA 4.320 -14 N HB2 2.900 -14 N HB3 2.740 -14 N HD21 7.530 -14 N HD22 6.990 -14 N H 8.030 -14 N ND2 113.690 -14 N N 116.780 -15 L HA 3.840 -15 L HB2 1.640 -15 L HG 1.100 -15 L H 7.690 -15 L HD1 0.290 -15 L HD2 -0.030 -16 A HA 3.830 -16 A H 7.990 -16 A HB 1.540 -17 K HA 3.420 -17 K HB2 1.490 -17 K HD2 1.700 -17 K HG2 0.860 -17 K H 7.890 -17 K N 122.540 -18 F HA 4.330 -18 F HB2 3.400 -18 F HB3 3.290 -18 F H 7.780 -18 F HZ 7.090 -18 F N 119.550 -19 A HA 3.610 -19 A H 8.200 -19 A HB 1.630 -19 A N 120.470 -20 V HA 3.040 -20 V HB 2.130 -20 V H 7.980 -20 V HG1 1.170 -20 V HG2 0.810 -20 V N 116.010 -21 D HA 4.320 -21 D HB2 2.980 -21 D HB3 2.790 -21 D H 8.450 -21 D N 120.060 -22 E HA 3.940 -22 E HB2 1.750 -22 E HB3 1.660 -22 E HG2 1.960 -22 E H 8.420 -22 E N 118.270 -23 E HA 3.870 -23 E HB2 1.210 -23 E HB3 1.110 -23 E HG2 1.750 -23 E H 8.350 -23 E N 122.000 -24 N HA 4.640 -24 N HB2 3.010 -24 N HB3 2.730 -24 N HD21 7.680 -24 N HD22 7.470 -24 N H 8.650 -24 N ND2 110.250 -24 N N 121.710 -25 K HA 4.120 -25 K HB2 1.970 -25 K HD2 1.640 -25 K HE2 3.000 -25 K HG2 1.440 -25 K H 7.290 -25 K N 119.140 -26 I HA 3.900 -26 I HB 1.910 -26 I HG12 1.530 -26 I HG13 1.190 -26 I H 7.450 -26 I HD1 0.880 -26 I HG2 1.030 -26 I N 118.850 -27 G HA2 4.140 -27 G HA3 3.850 -27 G H 8.240 -27 G N 103.950 -28 Q HA 4.020 -28 Q HB2 1.750 -28 Q HE21 6.620 -28 Q HE22 6.460 -28 Q HG2 2.000 -28 Q H 6.870 -28 Q NE2 111.990 -28 Q N 118.690 -29 Y HA 4.820 -29 Y HB2 3.540 -29 Y HB3 2.420 -29 Y HD1 7.150 -29 Y HE1 7.170 -29 Y H 8.610 -29 Y N 116.350 -30 G HA2 4.170 -30 G HA3 3.770 -30 G H 7.350 -30 G N 106.380 -31 R HA 4.330 -31 R HB2 1.810 -31 R HB3 1.700 -31 R HD2 3.190 -31 R HG2 1.530 -31 R H 8.450 -31 R HE 7.160 -31 R NE 115.140 -31 R N 122.780 -32 L HA 4.900 -32 L HB2 1.750 -32 L HB3 0.990 -32 L HG 1.590 -32 L H 9.700 -32 L HD1 0.820 -32 L HD2 0.300 -32 L N 129.530 -33 T HA 4.530 -33 T HB 4.030 -33 T H 8.300 -33 T HG2 1.260 -33 T N 117.050 -34 F HA 4.140 -34 F HB2 3.230 -34 F HB3 3.100 -34 F H 9.400 -34 F HZ 7.730 -34 F N 127.450 -35 N HA 4.830 -35 N HB2 2.830 -35 N HB3 2.550 -35 N HD21 7.080 -35 N HD22 6.960 -35 N H 8.620 -35 N ND2 108.020 -35 N N 125.050 -36 K HA 4.490 -36 K HB2 2.160 -36 K HD2 1.790 -36 K HG2 1.200 -36 K H 7.270 -36 K N 110.340 -37 V HA 5.140 -37 V HB 2.120 -37 V H 8.710 -37 V HG1 1.260 -37 V HG2 1.200 -37 V N 121.280 -38 I HA 4.950 -38 I HB 2.150 -38 I HG12 2.140 -38 I HG13 1.430 -38 I H 7.850 -38 I HD1 0.810 -38 I HG2 1.070 -38 I N 117.280 -39 R HA 4.400 -39 R HB2 1.940 -39 R HD2 3.360 -39 R HG2 1.860 -39 R H 8.270 -39 R HE 7.420 -39 R NE 115.830 -40 P HA 4.400 -41 C HA 5.050 -41 C HB2 3.120 -41 C HB3 2.890 -41 C HG 2.250 -41 C H 9.030 -41 C N 124.840 -42 M HA 5.860 -42 M HB2 1.810 -42 M HG2 2.450 -42 M HG3 2.260 -42 M H 8.440 -42 M N 123.060 -43 K HA 5.690 -43 K HB2 1.730 -43 K HB3 1.680 -43 K HD2 1.460 -43 K HE2 2.460 -43 K HE3 2.420 -43 K HG2 1.140 -43 K HG3 0.890 -43 K H 9.740 -43 K N 122.970 -44 K HA 4.780 -44 K HB2 0.790 -44 K HB3 0.460 -44 K HD2 0.600 -44 K HE2 2.230 -44 K HE3 2.070 -44 K HG2 0.570 -44 K H 9.350 -44 K N 127.260 -45 T HA 4.320 -45 T HB 3.830 -45 T H 8.590 -45 T HG2 0.580 -45 T N 122.040 -46 I HA 4.120 -46 I HB 1.430 -46 I HG12 1.180 -46 I HG13 0.950 -46 I H 8.470 -46 I HD1 0.620 -46 I HG2 0.810 -46 I N 126.530 -47 Y HA 4.910 -47 Y HB2 3.020 -47 Y HB3 2.700 -47 Y HD1 6.910 -47 Y HE1 6.660 -47 Y H 8.740 -47 Y N 126.260 -48 E HA 4.430 -48 E HB2 2.000 -48 E HB3 2.110 -48 E HG2 2.430 -48 E HG3 2.340 -48 E H 8.850 -48 E N 119.200 -49 N HA 4.770 -49 N HB2 2.930 -49 N HB3 2.800 -49 N HD21 7.580 -49 N HD22 6.840 -49 N H 8.570 -49 N ND2 113.610 -49 N N 118.140 -50 E HA 4.370 -50 E HB2 2.150 -50 E HB3 1.920 -50 E HG2 2.380 -50 E H 8.180 -50 E N 119.910 -51 G HA2 4.030 -51 G HA3 3.710 -51 G H 8.320 -51 G N 109.680 -52 F HA 4.500 -52 F HB2 3.140 -52 F HB3 2.940 -52 F H 7.930 -52 F HZ 7.340 -52 F N 118.570 -53 R HA 4.160 -53 R HB2 1.810 -53 R HB3 1.720 -53 R HD2 3.010 -53 R HG2 1.410 -53 R HG3 1.380 -53 R H 8.270 -53 R HE 7.000 -53 R NE 115.820 -53 R N 119.890 -54 E HA 4.630 -54 E HB2 2.050 -54 E HB3 1.960 -54 E HG2 2.410 -54 E H 8.330 -54 E N 120.790 -55 I HA 3.580 -55 I HB 0.740 -55 I HG12 0.470 -55 I HG13 0.920 -55 I H 8.510 -55 I HD1 0.900 -55 I HG2 0.220 -55 I N 126.450 -56 K HA 4.420 -56 K HB2 1.470 -56 K HD2 1.420 -56 K HE2 2.990 -56 K HG2 1.360 -56 K H 9.050 -56 K N 126.900 -57 G HA2 4.570 -57 G HA3 3.660 -57 G H 7.720 -57 G N 107.090 -58 Y HA 5.450 -58 Y HB2 2.630 -58 Y HB3 2.550 -58 Y HD1 7.050 -58 Y HE1 6.850 -58 Y H 8.840 -58 Y N 115.510 -59 E HA 5.450 -59 E HB2 1.880 -59 E HB3 1.800 -59 E HG2 2.480 -59 E H 9.110 -59 E N 121.960 -60 Y HA 5.920 -60 Y HB2 2.910 -60 Y HB3 2.790 -60 Y HD1 7.000 -60 Y HE1 6.770 -60 Y H 9.730 -60 Y N 121.800 -61 Q HA 5.600 -61 Q HB2 1.600 -61 Q HB3 1.470 -61 Q HE21 7.330 -61 Q HE22 6.880 -61 Q HG2 1.840 -61 Q HG3 1.790 -61 Q H 9.200 -61 Q NE2 112.580 -61 Q N 121.590 -62 L HA 5.300 -62 L HB2 1.680 -62 L HB3 1.600 -62 L HG 1.760 -62 L H 9.230 -62 L HD1 1.030 -62 L HD2 0.880 -62 L N 125.790 -63 Y HA 5.080 -63 Y HB2 2.900 -63 Y HB3 2.640 -63 Y HD1 7.040 -63 Y HE1 6.690 -63 Y H 9.610 -63 Y N 123.430 -64 V HA 4.860 -64 V HB 1.950 -64 V H 9.030 -64 V HG1 1.030 -64 V N 121.380 -65 Y HA 5.600 -65 Y HB2 3.100 -65 Y HB3 2.760 -65 Y HD1 6.710 -65 Y H 9.390 -65 Y N 127.060 -66 A HA 5.180 -66 A H 9.900 -66 A HB 1.390 -66 A N 127.750 -67 S HA 4.230 -67 S HB2 4.360 -67 S HB3 4.010 -67 S H 9.430 -67 S N 117.570 -68 D HA 4.100 -68 D HB2 3.130 -68 D HB3 3.050 -68 D H 9.370 -68 D N 109.510 -69 K HA 4.620 -69 K HB2 1.920 -69 K HD2 1.190 -69 K HE2 3.030 -69 K HG2 1.510 -69 K H 8.230 -69 K N 121.020 -70 L HA 4.280 -70 L HB2 1.990 -70 L HG 1.140 -70 L H 8.150 -70 L HD1 0.630 -70 L HD2 0.160 -70 L N 123.060 -71 F HA 4.860 -71 F HB2 2.070 -71 F HB3 1.710 -71 F HD1 6.720 -71 F HE1 6.880 -71 F H 9.020 -71 F N 123.590 -72 R HA 4.870 -72 R HB2 1.710 -72 R HB3 1.270 -72 R HD2 2.810 -72 R HD3 2.900 -72 R HG2 1.030 -72 R HG3 0.860 -72 R H 8.680 -72 R HE 6.670 -72 R NE 114.430 -72 R N 120.050 -73 A HA 5.340 -73 A H 9.200 -73 A HB 1.250 -73 A N 127.270 -74 D HA 6.340 -74 D HB2 3.030 -74 D HB3 2.690 -74 D H 8.910 -74 D N 120.190 -75 I HA 5.290 -75 I HB 1.900 -75 I HG12 1.750 -75 I HG13 1.350 -75 I H 9.690 -75 I HD1 1.090 -75 I HG2 1.110 -75 I N 125.400 -76 S HA 5.690 -76 S HB2 4.100 -76 S HB3 3.860 -76 S H 9.640 -76 S N 120.900 -77 E HA 5.330 -77 E HB2 2.350 -77 E HB3 2.060 -77 E HG2 2.330 -77 E H 9.170 -77 E N 123.050 -78 D HA 4.850 -78 D HB2 2.810 -78 D HB3 2.900 -78 D H 8.690 -78 D N 127.340 -79 Y HA 4.270 -79 Y HB2 2.800 -79 Y HB3 2.580 -79 Y HD1 6.940 -79 Y HE1 7.040 -79 Y H 8.570 -79 Y N 126.870 -80 K HA 4.030 -80 K HB2 2.030 -80 K HB3 1.990 -80 K HD2 1.790 -80 K HD3 1.650 -80 K HE2 3.100 -80 K HG2 1.450 -80 K H 8.420 -80 K N 116.850 -81 T HA 4.380 -81 T HB 4.350 -81 T H 8.170 -81 T HG2 1.270 -81 T N 106.410 -82 R HA 4.250 -82 R HB2 2.180 -82 R HB3 2.090 -82 R HD2 3.230 -82 R HD3 3.180 -82 R HG2 1.590 -82 R H 7.840 -82 R HE 7.120 -82 R NE 115.880 -82 R N 115.410 -83 G HA2 4.040 -83 G HA3 3.730 -83 G H 8.370 -83 G N 106.870 -84 R HA 5.450 -84 R HB2 1.040 -84 R HD2 2.520 -84 R HD3 2.350 -84 R HG2 1.470 -84 R HG3 1.220 -84 R H 8.320 -84 R HE 6.920 -84 R NE 115.760 -84 R N 122.760 -85 K HA 4.840 -85 K HB2 1.860 -85 K HD2 1.800 -85 K HE2 3.030 -85 K HG2 1.480 -85 K HG3 1.370 -85 K H 8.740 -85 K N 119.800 -86 L HA 4.750 -86 L HB2 2.180 -86 L HB3 1.120 -86 L HG 1.490 -86 L H 9.510 -86 L HD1 1.250 -86 L HD2 0.990 -86 L N 126.530 -87 L HA 4.530 -87 L HB2 1.740 -87 L HB3 1.640 -87 L HG 1.760 -87 L H 9.140 -87 L HD1 0.930 -87 L N 128.940 -88 R HA 4.680 -88 R HB2 2.020 -88 R HB3 1.940 -88 R HD2 3.290 -88 R HG2 1.730 -88 R H 7.810 -88 R HE 7.260 -88 R NE 115.240 -88 R N 114.500 -89 F HA 5.080 -89 F HB2 3.430 -89 F HB3 2.730 -89 F HD1 6.850 -89 F HE1 5.970 -89 F H 8.820 -89 F HZ 6.180 -89 F N 127.180 -90 N HA 5.620 -90 N HB2 2.840 -90 N HB3 2.670 -90 N HD21 7.630 -90 N HD22 6.930 -90 N H 8.770 -90 N ND2 112.800 -90 N N 123.710 -91 G HA2 4.410 -91 G HA3 3.640 -91 G H 8.170 -92 P HA 4.540 -93 V HA 4.870 -93 V HB 2.280 -93 V H 8.560 -93 V HG1 0.960 -93 V HG2 0.720 -94 P HD2 3.640 - -S2 -1 0.813216729124 G -2 0.834644624289 E -3 0.881446244924 W -4 0.922754254291 E -5 0.942010406312 I -6 0.926827706688 I -7 0.888092181478 D -8 0.852882269924 I -9 0.835537311516 G -10 0.847740076863 P -11 0.870940634871 F -12 0.894122958333 T -13 0.901418446201 Q -14 0.905623199563 N -15 0.913548115991 L -16 0.919608235478 A -17 0.92909242518 K -18 0.934106441219 F -19 0.946025583618 A -20 0.94690337356 V -21 0.934276023655 D -22 0.90482197761 E -23 0.868570970106 E -24 0.831496468008 N -25 0.826692096734 K -26 0.831517405124 I -27 0.854493293402 G -28 0.855755486285 Q -29 0.849638566691 Y -30 0.849732809244 G -31 0.858350525061 R -32 0.889818885666 L -33 0.898240142714 T -34 0.90741898847 F -35 0.910802968052 N -36 0.933732289716 K -37 0.947560636407 V -38 0.938107187609 I -39 0.909817231565 R -40 0.909550564589 P -41 0.929248047181 C -42 0.962398193397 M -43 0.961641487241 K -44 0.919142303975 K -45 0.871198178023 T -46 0.826676181749 I -47 0.806152843744 Y -48 0.720433471013 E -49 0.65670642975 N -50 0.615569885583 E -51 0.654504960093 G -52 0.705810341412 F -53 0.784886901499 R -54 0.836901235579 E -55 0.887834024056 I -56 0.899820712503 K -57 0.925303239453 G -58 0.949414619224 Y -59 0.968394518463 E -60 0.976048039601 Y -61 0.97400504465 Q -62 0.968127972915 L -63 0.962625423445 Y -64 0.961421602578 V -65 0.958540174709 Y -66 0.954046214389 A -67 0.940567977781 S -68 0.925362858803 D -69 0.871441217461 K -70 0.85355300601 L -71 0.864789553068 F -72 0.925227059061 R -73 0.964247635432 A -74 0.975041775399 D -75 0.975081199092 I -76 0.969037642584 S -77 0.953091840165 E -78 0.927970717745 D -79 0.900631188318 Y -80 0.880791055278 K -81 0.855189266994 T -82 0.866203267137 R -83 0.882945398146 G -84 0.927891164545 R -85 0.930412255802 K -86 0.929719125038 L -87 0.922478521285 L -88 0.932131708902 R -89 0.93724806178 F -90 0.917260097643 N -91 0.881705545308 G -92 0.852167220097 P -93 0.842699438408 V - -pH -2.90 diff --git a/train_model/shifts/R170_bmr5130.tab b/train_model/shifts/R170_bmr5130.tab deleted file mode 100644 index 7cd903c..0000000 --- a/train_model/shifts/R170_bmr5130.tab +++ /dev/null @@ -1,1118 +0,0 @@ -DATA SEQUENCE KVFERCELARTLKRLGMDGYRGISLANWMCLAKWESGYNTRATNYNAGDRSTDYGIFQINSRYWCNDGKTPGAVNACHLSCSALLQDNIADAVACAKRVVRDPQGIRAWVAWRNRCQNRDVRQYVQGCGV - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 K CA 55.570 -1 K HA 3.940 -1 K CB 33.690 -1 K HB2 1.680 -1 K HG3 1.150 -1 K HD2 0.900 -1 K HD3 0.640 -1 K HE2 3.940 -2 V N 126.800 -2 V H 8.860 -2 V CA 61.580 -2 V HA 4.860 -2 V CB 31.560 -2 V HB 1.990 -2 V HG1 1.020 -2 V HG2 0.910 -3 F N 127.080 -3 F H 8.870 -3 F CA 59.190 -3 F HA 4.110 -3 F CB 41.310 -3 F HB2 2.990 -3 F HB3 2.750 -4 E N 120.360 -4 E H 8.380 -4 E CA 56.080 -4 E HA 4.360 -4 E CB 29.800 -4 E HB2 2.370 -4 E HB3 2.230 -4 E HG2 2.610 -4 E HG3 2.480 -5 R N 125.470 -5 R H 8.560 -5 R CA 60.900 -5 R HA 3.210 -5 R CB 31.860 -5 R HB2 1.900 -5 R HG2 1.570 -5 R HG3 1.310 -5 R HD2 3.580 -5 R HD3 3.350 -6 C N 114.330 -6 C H 8.900 -6 C CA 54.400 -6 C HA 4.750 -6 C HB2 3.170 -6 C HB3 2.990 -7 E N 125.330 -7 E H 7.830 -7 E CA 58.910 -7 E HA 4.140 -7 E CB 29.680 -7 E HB2 2.590 -7 E HG2 2.340 -8 L N 121.670 -8 L H 8.500 -8 L CA 57.560 -8 L HA 3.670 -8 L CB 39.520 -8 L HB2 1.590 -8 L HB3 1.200 -8 L HG 0.800 -8 L HD1 0.370 -8 L HD2 -0.280 -9 A N 122.600 -9 A H 8.370 -9 A CA 56.320 -9 A HA 4.010 -9 A CB 17.830 -9 A HB 1.510 -10 R N 114.710 -10 R H 8.300 -10 R CA 60.020 -10 R HA 3.870 -10 R CB 30.850 -10 R HB2 1.940 -10 R HB3 1.880 -10 R HG3 1.600 -10 R HD2 3.340 -10 R HD3 3.090 -11 T N 118.360 -11 T H 7.830 -11 T CA 67.060 -11 T HA 3.950 -11 T CB 68.240 -11 T HB 4.240 -11 T HG2 1.190 -12 L N 118.760 -12 L H 8.800 -12 L CA 57.840 -12 L HA 3.640 -12 L CB 41.120 -12 L HB2 1.900 -12 L HG 1.650 -12 L HD1 0.740 -12 L HD2 0.500 -13 K N 119.070 -13 K H 8.170 -13 K CA 58.760 -13 K HA 4.050 -13 K CB 32.700 -13 K HB2 2.180 -13 K HG3 1.920 -13 K HD2 1.720 -13 K HD3 1.550 -13 K HE2 3.170 -14 R N 121.340 -14 R H 7.970 -14 R CA 59.070 -14 R HA 4.180 -14 R CB 29.820 -14 R HB2 2.060 -14 R HG3 1.810 -14 R HD2 3.280 -15 L N 116.680 -15 L H 7.510 -15 L CA 54.460 -15 L HA 4.410 -15 L CB 41.760 -15 L HB2 1.920 -15 L HB3 1.800 -15 L HG 1.500 -15 L HD1 0.840 -15 L HD2 0.730 -16 G N 106.120 -16 G H 7.550 -16 G CA 47.260 -16 G HA2 4.090 -16 G HA3 3.890 -17 M N 113.850 -17 M H 7.430 -17 M CA 56.680 -17 M HA 4.020 -17 M CB 34.070 -17 M HB2 1.350 -17 M HB3 1.280 -17 M HG2 1.500 -18 D N 118.280 -18 D H 8.980 -18 D CA 55.680 -18 D HA 4.460 -18 D CB 41.280 -18 D HB2 3.280 -18 D HB3 2.350 -19 G N 119.030 -19 G H 9.040 -19 G CA 45.600 -19 G HA2 4.230 -19 G HA3 3.310 -20 Y N 125.910 -20 Y H 7.900 -20 Y CA 60.600 -20 Y HA 4.150 -20 Y CB 38.520 -20 Y HB2 3.350 -20 Y HB3 3.120 -21 R N 125.610 -21 R H 8.910 -21 R CA 56.380 -21 R HA 3.570 -21 R CB 27.050 -21 R HB2 2.050 -21 R HG2 1.110 -21 R HG3 1.620 -21 R HD2 3.090 -21 R HD3 2.960 -22 G N 102.990 -22 G H 7.840 -22 G CA 45.320 -22 G HA2 4.040 -22 G HA3 3.580 -23 I N 124.170 -23 I H 7.760 -23 I CA 60.800 -23 I HA 3.860 -23 I CB 37.840 -23 I HB 2.020 -23 I HG12 1.300 -23 I HG13 1.300 -23 I HG2 0.590 -23 I HD1 -0.280 -24 S N 122.720 -24 S H 8.780 -24 S CA 57.540 -24 S HA 4.460 -24 S CB 65.270 -24 S HB2 4.410 -24 S HB3 4.170 -25 L N 121.480 -25 L H 8.840 -25 L CA 58.450 -25 L HA 4.210 -25 L CB 42.450 -25 L HB2 1.970 -25 L HG 1.400 -25 L HD1 0.980 -25 L HD2 0.980 -26 A N 118.400 -26 A H 8.840 -26 A CA 55.990 -26 A HA 3.920 -26 A CB 18.240 -26 A HB 1.560 -27 N N 116.650 -27 N H 7.750 -27 N CA 58.160 -27 N HA 4.580 -27 N CB 40.520 -27 N HB2 3.040 -27 N HB3 2.100 -27 N HD21 7.580 -27 N HD22 6.880 -28 W N 119.770 -28 W H 7.820 -28 W CA 60.410 -28 W HA 4.380 -28 W CB 30.490 -28 W HB2 3.320 -28 W HB3 3.050 -29 M N 116.300 -29 M H 8.380 -29 M CA 55.550 -29 M HA 4.430 -29 M CB 30.730 -29 M HB2 2.280 -29 M HB3 2.070 -29 M HG2 2.400 -29 M HG3 2.280 -30 C N 119.520 -30 C H 8.020 -30 C CA 60.380 -30 C HA 2.960 -30 C CB 44.530 -30 C HB2 3.150 -31 L N 118.250 -31 L H 8.100 -31 L CA 59.010 -31 L HA 3.990 -31 L CB 42.260 -31 L HB2 2.370 -31 L HB3 1.520 -31 L HG 1.090 -31 L HD1 0.470 -31 L HD2 -0.090 -32 A N 118.910 -32 A H 8.380 -32 A CA 55.080 -32 A HA 4.080 -32 A CB 18.500 -32 A HB 1.390 -33 K N 119.460 -33 K H 8.670 -33 K CA 60.310 -33 K CB 30.650 -33 K HB2 2.070 -33 K HG3 1.470 -33 K HD2 0.650 -33 K HD3 0.520 -33 K HE2 2.660 -34 W N 117.710 -34 W H 7.710 -34 W CA 59.270 -34 W HA 4.350 -34 W CB 29.540 -34 W HB2 3.330 -34 W HB3 2.790 -35 E N 115.960 -35 E H 8.720 -35 E CA 57.700 -35 E HA 4.500 -35 E CB 27.650 -35 E HB2 2.040 -35 E HB3 2.070 -35 E HG2 1.690 -35 E HG3 1.870 -36 S N 107.680 -36 S H 7.880 -36 S CA 58.030 -36 S HA 4.670 -36 S CB 67.950 -36 S HB2 4.460 -36 S HB3 3.580 -37 G N 115.680 -37 G H 8.110 -37 G CA 47.460 -37 G HA2 3.760 -37 G HA3 3.470 -38 Y N 108.370 -38 Y H 7.390 -38 Y CA 56.550 -38 Y HA 3.700 -38 Y CB 36.620 -38 Y HB2 3.210 -39 N N 117.080 -39 N H 7.130 -39 N CA 51.520 -39 N HA 5.520 -39 N CB 40.350 -39 N HB2 3.480 -39 N HB3 2.720 -39 N HD21 7.750 -39 N HD22 7.030 -40 T N 115.020 -40 T H 9.190 -40 T CA 64.420 -40 T HA 4.050 -40 T CB 69.460 -40 T HB 4.460 -40 T HG2 1.550 -41 R N 114.330 -41 R H 7.650 -41 R CA 54.930 -41 R HA 4.500 -41 R CB 29.820 -41 R HB2 2.110 -41 R HG2 1.740 -41 R HG3 1.590 -41 R HD2 3.260 -42 A N 122.400 -42 A H 6.790 -42 A CA 53.480 -42 A HA 4.050 -42 A CB 19.100 -42 A HB 1.340 -43 T N 113.650 -43 T H 8.220 -43 T CA 60.230 -43 T HA 5.270 -43 T CB 72.790 -43 T HB 3.790 -43 T HG2 1.120 -44 N N 118.920 -44 N H 8.120 -44 N CA 53.360 -44 N HA 5.060 -44 N CB 43.210 -44 N HB2 2.800 -45 Y N 127.240 -45 Y H 8.940 -45 Y CA 57.580 -45 Y HA 4.860 -45 Y CB 39.700 -45 Y HB2 3.050 -45 Y HB3 2.850 -46 N N 127.520 -46 N H 8.880 -46 N CA 51.580 -46 N HA 4.700 -46 N CB 38.960 -46 N HB2 2.760 -46 N HD21 8.000 -46 N HD22 6.930 -47 A N 125.150 -47 A H 8.420 -47 A CA 54.450 -47 A HA 3.700 -47 A CB 18.440 -47 A HB 1.470 -48 G N 103.930 -48 G H 8.520 -48 G CA 47.090 -48 G HA2 3.870 -48 G HA3 3.830 -49 D N 116.590 -49 D H 7.160 -49 D CA 52.450 -49 D HA 4.740 -49 D CB 40.630 -49 D HB2 2.910 -49 D HB3 2.450 -50 R N 113.860 -50 R H 7.880 -50 R CA 57.460 -50 R HA 3.830 -50 R CB 27.140 -50 R HB2 2.250 -50 R HB3 2.100 -50 R HG2 1.730 -50 R HG3 1.640 -50 R HD2 3.260 -51 S N 113.650 -51 S H 8.000 -51 S CA 57.070 -51 S HA 4.740 -51 S CB 66.440 -51 S HB2 4.160 -51 S HB3 3.600 -52 T N 115.960 -52 T H 9.050 -52 T CA 61.740 -52 T HA 5.060 -52 T CB 71.410 -52 T HB 3.840 -52 T HG2 0.410 -53 D N 124.130 -53 D H 8.890 -53 D CA 52.070 -53 D HA 5.260 -53 D CB 41.980 -53 D HB2 2.770 -53 D HB3 2.060 -54 Y N 118.100 -54 Y H 9.130 -54 Y CA 59.640 -54 Y HA 4.840 -54 Y CB 43.110 -54 Y HB2 3.000 -54 Y HB3 2.730 -55 G N 112.160 -55 G H 9.070 -55 G CA 46.570 -55 G HA2 4.530 -55 G HA3 4.480 -56 I N 121.400 -56 I H 9.210 -56 I CA 62.290 -56 I HA 4.130 -56 I CB 39.270 -56 I HB 1.750 -56 I HG12 0.570 -56 I HG13 0.390 -56 I HG2 0.060 -56 I HD1 1.210 -57 F N 115.240 -57 F H 8.300 -57 F CA 55.630 -57 F HA 4.670 -57 F CB 39.660 -57 F HB2 3.480 -57 F HB3 2.710 -58 Q N 113.580 -58 Q H 7.920 -58 Q CA 55.260 -58 Q HA 3.490 -58 Q CB 27.000 -58 Q HB2 2.580 -58 Q HB3 2.600 -58 Q HG2 1.970 -58 Q HG3 1.990 -58 Q HE21 7.820 -58 Q HE22 7.250 -59 I N 121.830 -59 I H 7.880 -59 I CA 61.550 -59 I HA 4.360 -59 I CB 39.330 -59 I HB 1.940 -59 I HG12 1.320 -59 I HG2 1.320 -59 I HD1 1.100 -60 N N 127.490 -60 N H 8.520 -60 N CA 56.220 -60 N HA 5.730 -60 N CB 43.830 -60 N HB2 3.440 -60 N HB3 3.020 -60 N HD21 7.660 -61 S N 119.160 -61 S H 9.220 -61 S CA 60.660 -61 S HA 5.150 -61 S CB 64.880 -61 S HB2 4.470 -62 R N 123.550 -62 R H 8.750 -62 R CA 58.610 -62 R HA 4.190 -62 R CB 29.650 -62 R HB2 1.770 -62 R HB3 1.460 -62 R HG2 1.200 -62 R HG3 0.820 -62 R HD2 3.100 -62 R HD3 3.010 -63 Y N 114.220 -63 Y H 7.320 -63 Y CA 58.700 -63 Y HA 4.340 -63 Y CB 39.670 -63 Y HB2 1.610 -63 Y HB3 1.630 -64 W N 114.300 -64 W H 7.240 -64 W CA 59.000 -64 W HA 5.040 -64 W CB 33.610 -64 W HB2 3.400 -65 C N 110.890 -65 C H 7.460 -65 C CA 52.890 -65 C HA 5.740 -65 C CB 45.520 -65 C HB2 2.890 -65 C HB3 2.520 -66 N N 119.010 -66 N H 8.710 -66 N CA 51.290 -66 N HA 5.630 -66 N CB 40.560 -66 N HB2 2.900 -66 N HB3 2.440 -67 D N 131.130 -67 D H 10.350 -67 D CA 51.620 -67 D HA 4.970 -67 D CB 41.200 -67 D HB2 3.260 -67 D HB3 2.290 -68 G N 108.260 -68 G H 8.250 -68 G CA 46.420 -68 G HA2 4.140 -68 G HA3 3.870 -69 K N 117.520 -69 K H 8.190 -69 K CA 55.310 -69 K HA 4.800 -69 K CB 33.850 -69 K HB2 1.850 -69 K HG3 1.650 -69 K HD2 1.290 -69 K HE2 2.990 -70 T N 120.610 -70 T H 8.340 -70 T CA 60.310 -70 T HA 4.810 -70 T CB 70.510 -70 T HB 4.160 -70 T HG2 1.090 -71 P CA 63.170 -71 P HA 4.400 -71 P CB 31.900 -71 P HB2 2.320 -71 P HG2 2.090 -71 P HG3 1.960 -71 P HD2 4.120 -71 P HD3 3.890 -72 G N 109.870 -72 G H 8.700 -72 G CA 46.100 -72 G HA2 3.870 -72 G HA3 3.750 -73 A N 120.550 -73 A H 7.120 -73 A CA 52.750 -73 A HA 4.600 -73 A CB 20.600 -73 A HB 1.560 -74 V N 119.940 -74 V H 7.820 -74 V CA 62.820 -74 V HA 3.910 -74 V CB 33.750 -74 V HB 1.980 -74 V HG1 0.960 -74 V HG2 0.750 -75 N N 118.620 -75 N H 8.730 -75 N CA 51.630 -75 N CB 37.210 -75 N HB2 3.120 -75 N HB3 1.980 -75 N HD21 7.750 -75 N HD22 7.150 -76 A N 120.170 -76 A H 8.360 -76 A CA 55.040 -76 A HA 4.060 -76 A CB 19.130 -76 A HB 1.480 -77 C N 110.750 -77 C H 9.380 -77 C CA 56.120 -77 C HA 4.380 -77 C CB 39.590 -77 C HB2 3.510 -77 C HB3 3.810 -78 H N 117.620 -78 H H 7.820 -78 H CA 55.880 -78 H HA 3.980 -78 H CB 25.780 -78 H HB2 3.390 -79 L N 118.120 -79 L H 8.720 -79 L CA 53.870 -79 L HA 4.700 -79 L CB 47.040 -79 L HB2 1.660 -79 L HD1 1.250 -79 L HD2 0.810 -80 S N 117.250 -80 S H 8.640 -80 S CA 57.390 -80 S HA 5.000 -80 S CB 63.540 -80 S HB2 3.960 -81 C N 125.510 -81 C H 8.500 -81 C CA 57.000 -81 C HA 3.950 -81 C CB 37.560 -81 C HB2 1.860 -81 C HB3 1.180 -82 S N 114.270 -82 S H 8.380 -82 S CA 61.360 -82 S HA 3.900 -82 S HB2 1.680 -83 A N 125.540 -83 A H 7.810 -83 A CA 54.230 -83 A HA 4.350 -83 A CB 18.170 -83 A HB 1.680 -84 L N 116.280 -84 L H 7.880 -84 L CA 54.170 -84 L HA 4.340 -84 L CB 40.620 -84 L HB2 2.230 -84 L HB3 1.750 -84 L HG 1.740 -84 L HD1 1.040 -84 L HD2 0.800 -85 L N 117.250 -85 L H 7.160 -85 L CA 53.330 -85 L HA 5.630 -85 L CB 42.900 -85 L HB2 1.780 -85 L HG 1.120 -85 L HD1 1.040 -85 L HD2 1.040 -86 Q N 116.220 -86 Q H 6.750 -86 Q CA 54.770 -86 Q HA 4.420 -86 Q CB 30.940 -86 Q HB2 2.670 -86 Q HB3 2.500 -86 Q HG2 2.060 -86 Q HG3 2.070 -87 D N 119.840 -87 D H 8.700 -87 D CA 57.070 -87 D HA 4.220 -87 D CB 40.170 -87 D HB2 2.640 -87 D HB3 2.510 -88 N N 114.050 -88 N H 7.400 -88 N CA 52.190 -88 N HA 4.890 -88 N CB 38.250 -88 N HB2 3.020 -88 N HB3 2.830 -89 I N 118.430 -89 I H 8.250 -89 I CA 61.540 -89 I HA 4.620 -89 I CB 38.680 -89 I HB 2.110 -89 I HG12 1.300 -89 I HG2 1.000 -89 I HD1 0.280 -90 A N 125.700 -90 A H 8.190 -90 A CA 56.940 -90 A HA 3.870 -90 A CB 17.760 -90 A HB 1.460 -91 D N 118.090 -91 D H 9.040 -91 D CA 56.690 -91 D HA 4.510 -91 D CB 38.280 -91 D HB2 2.690 -91 D HB3 2.480 -92 A N 122.800 -92 A H 7.680 -92 A CA 55.580 -92 A HA 3.990 -92 A CB 17.670 -92 A HB 1.580 -93 V N 117.890 -93 V H 8.620 -93 V CA 66.900 -93 V HA 3.270 -93 V CB 31.030 -93 V HB 2.180 -93 V HG1 0.850 -93 V HG2 0.850 -94 A N 121.220 -94 A H 8.030 -94 A CA 55.510 -94 A HA 3.880 -94 A CB 17.810 -94 A HB 1.550 -95 C N 115.530 -95 C H 8.310 -95 C CA 55.020 -95 C HA 4.960 -95 C CB 35.010 -95 C HB2 3.350 -95 C HB3 2.680 -96 A N 124.050 -96 A H 8.830 -96 A CA 56.040 -96 A HA 3.790 -96 A CB 17.400 -96 A HB 0.870 -97 K N 113.900 -97 K H 7.970 -97 K CA 59.890 -97 K HA 3.650 -97 K CB 32.900 -97 K HB2 1.650 -97 K HG2 1.310 -97 K HG3 1.120 -97 K HD2 2.220 -97 K HD3 1.960 -97 K HE2 -0.420 -97 K HE3 0.010 -98 R N 118.040 -98 R H 7.140 -98 R CA 58.140 -98 R HA 4.090 -98 R CB 28.440 -98 R HB2 1.810 -98 R HB3 1.680 -98 R HG3 2.010 -98 R HD2 2.620 -98 R HD3 2.480 -99 V N 123.020 -99 V H 8.300 -99 V CA 65.740 -99 V HA 2.480 -99 V CB 30.630 -99 V HB 1.890 -99 V HG1 -0.340 -99 V HG2 -0.580 -100 V N 107.910 -100 V H 7.460 -100 V CA 63.200 -100 V HA 3.920 -100 V CB 31.120 -100 V HB 2.450 -100 V HG1 1.390 -100 V HG2 1.110 -101 R N 118.980 -101 R H 7.550 -101 R CA 58.240 -101 R HA 4.180 -101 R CB 30.840 -101 R HB2 2.470 -101 R HB3 2.090 -101 R HG2 2.140 -101 R HG3 1.480 -101 R HD2 3.460 -101 R HD3 3.330 -102 D N 121.060 -102 D H 7.400 -102 D CA 53.700 -102 D HA 4.930 -102 D CB 39.460 -102 D HB2 3.030 -103 P CA 66.170 -103 P HA 4.230 -103 P CB 32.120 -103 P HB2 2.410 -103 P HG2 2.120 -103 P HG3 1.890 -103 P HD2 3.840 -104 Q N 113.350 -104 Q H 8.470 -104 Q CA 57.390 -104 Q HA 4.130 -104 Q CB 28.850 -104 Q HB2 2.320 -104 Q HG3 2.560 -105 G N 108.430 -105 G H 8.090 -105 G CA 46.050 -105 G HA2 4.010 -105 G HA3 4.000 -106 I N 126.220 -106 I H 8.480 -106 I CA 62.530 -106 I HA 3.990 -106 I CB 38.840 -106 I HB 0.920 -106 I HG12 0.200 -106 I HG2 -0.450 -106 I HD1 -0.630 -107 R N 116.460 -107 R H 7.320 -107 R CA 57.710 -107 R HA 4.110 -107 R CB 29.170 -107 R HB2 2.110 -107 R HB3 2.070 -107 R HG3 1.820 -107 R HD2 3.380 -108 A N 119.900 -108 A H 7.230 -108 A CA 54.120 -108 A HA 3.850 -108 A CB 18.780 -108 A HB 0.910 -109 W N 115.890 -109 W H 7.490 -109 W CA 59.370 -109 W HA 4.840 -109 W CB 29.790 -109 W HB2 3.250 -110 V N 127.990 -110 V H 8.820 -110 V CA 66.340 -110 V HA 3.660 -110 V CB 31.640 -110 V HB 2.190 -110 V HG1 1.160 -110 V HG2 1.060 -111 A N 119.160 -111 A H 8.650 -111 A CA 55.210 -111 A HA 4.230 -111 A CB 18.140 -111 A HB 1.440 -112 W N 114.320 -112 W H 7.380 -112 W CA 62.650 -112 W HA 3.790 -112 W CB 28.700 -112 W HB2 3.110 -112 W HB3 2.840 -113 R N 118.870 -113 R H 7.750 -113 R CA 59.620 -113 R HA 3.780 -113 R CB 30.300 -113 R HB2 2.210 -113 R HG2 1.950 -113 R HG3 1.740 -113 R HD2 3.580 -113 R HD3 3.330 -114 N N 112.760 -114 N H 7.860 -114 N CA 54.530 -114 N HA 4.480 -114 N CB 39.150 -114 N HB2 2.630 -114 N HB3 2.800 -115 R N 113.610 -115 R H 7.790 -115 R CA 54.590 -115 R HA 4.010 -115 R CB 31.440 -115 R HB2 1.320 -115 R HB3 1.040 -115 R HG2 0.620 -115 R HG3 0.260 -115 R HD2 2.210 -116 C N 114.300 -116 C H 7.310 -116 C CA 54.750 -116 C HA 4.370 -116 C CB 44.070 -116 C HB2 2.520 -116 C HB3 1.690 -117 Q N 120.600 -117 Q H 6.650 -117 Q CA 57.250 -117 Q HA 3.160 -117 Q CB 28.430 -117 Q HB2 1.660 -117 Q HG3 0.700 -118 N N 119.420 -118 N H 9.080 -118 N CA 54.560 -118 N HA 4.420 -118 N CB 37.330 -118 N HB2 3.050 -118 N HB3 2.900 -119 R N 116.310 -119 R H 7.440 -119 R CA 53.680 -119 R HA 4.580 -119 R CB 32.250 -119 R HB2 2.940 -119 R HB3 2.770 -119 R HG2 1.770 -119 R HG3 1.780 -119 R HD2 4.290 -120 D N 118.950 -120 D H 8.450 -120 D CA 54.100 -120 D HA 4.740 -120 D CB 39.840 -120 D HB2 2.920 -120 D HB3 2.730 -121 V N 118.670 -121 V H 8.510 -121 V CA 61.320 -121 V HA 4.820 -121 V CB 32.070 -121 V HB 2.700 -121 V HG1 1.170 -121 V HG2 0.890 -122 R N 122.870 -122 R H 8.280 -122 R CA 59.670 -122 R HA 3.960 -122 R CB 29.550 -122 R HB2 2.010 -122 R HB3 1.960 -122 R HG3 1.820 -122 R HD2 3.260 -122 R HD3 3.300 -123 Q N 115.640 -123 Q H 8.710 -123 Q CA 57.750 -123 Q HA 4.080 -123 Q CB 27.660 -123 Q HB2 1.830 -123 Q HG3 1.360 -124 Y N 116.350 -124 Y H 7.580 -124 Y CA 62.210 -124 Y HA 4.170 -124 Y CB 38.800 -124 Y HB2 3.230 -124 Y HB3 2.980 -125 V N 104.340 -125 V H 7.270 -125 V CA 60.010 -125 V HA 4.530 -125 V CB 32.990 -125 V HB 2.340 -125 V HG1 0.960 -125 V HG2 0.830 -126 Q N 124.180 -126 Q H 7.380 -126 Q CA 57.520 -126 Q HA 4.210 -126 Q CB 28.490 -126 Q HB2 2.100 -126 Q HB3 2.000 -126 Q HG2 2.420 -126 Q HG3 2.400 -127 G N 113.130 -127 G H 9.140 -127 G CA 45.750 -127 G HA2 4.300 -127 G HA3 3.880 -128 C N 114.000 -128 C H 7.640 -128 C CA 52.010 -128 C HA 4.950 -128 C CB 35.070 -128 C HB2 3.210 -128 C HB3 2.710 -129 G N 111.300 -129 G H 8.870 -129 G CA 46.880 -129 G HA2 3.980 -129 G HA3 3.920 -130 V N 116.230 -130 V H 7.450 -130 V CA 61.320 -130 V HA 4.300 -130 V CB 33.460 -130 V HB 2.190 -130 V HG1 1.470 -130 V HG2 1.350 - -S2 -1 0.751058759141 K -2 0.767214074082 V -3 0.805975691114 F -4 0.853132715307 E -5 0.893346808458 R -6 0.900192293057 C -7 0.896511378704 E -8 0.890398825662 L -9 0.898422008452 A -10 0.911650136249 R -11 0.913831973239 T -12 0.896875882394 L -13 0.858310526664 K -14 0.823201539803 R -15 0.803701447542 L -16 0.812872036592 G -17 0.836316767438 M -18 0.860855697886 D -19 0.868782974883 G -20 0.853657253151 Y -21 0.822041727323 R -22 0.778444435047 G -23 0.762827601787 I -24 0.779212711738 S -25 0.830565344902 L -26 0.870348813256 A -27 0.872565131508 N -28 0.877203228973 W -29 0.885131570356 M -30 0.912992932631 C -31 0.907320802891 L -32 0.890269550358 A -33 0.871359550783 K -34 0.860401905798 W -35 0.861037039169 E -36 0.870623662122 S -37 0.889433513128 G -38 0.904830621254 Y -39 0.900242183262 N -40 0.877478286265 T -41 0.864169500352 R -42 0.854839448293 A -43 0.859743033975 T -44 0.833106674972 N -45 0.819925118845 Y -46 0.795914928765 N -47 0.784618978412 A -48 0.779902067389 G -49 0.793004055403 D -50 0.824826079782 R -51 0.839059331641 S -52 0.847660935072 T -53 0.851236159875 D -54 0.8522541856 Y -55 0.85207589758 G -56 0.84958547508 I -57 0.848722389859 F -58 0.861515116618 Q -59 0.869241908429 I -60 0.888128229905 N -61 0.866631166436 S -62 0.850355577888 R -63 0.86343817728 Y -64 0.904595626398 W -65 0.947700733532 C -66 0.919049544978 N -67 0.871618313281 D -68 0.79960771024 G -69 0.761535024058 K -70 0.717274315942 T -71 0.69691073749 P -72 0.673996393588 G -73 0.693404081777 A -74 0.727914665314 V -75 0.793756785176 N -76 0.842687571557 A -77 0.883093468023 C -78 0.880132133164 H -79 0.878271522693 L -80 0.879094327252 S -81 0.888094374461 C -82 0.872668249146 S -83 0.864040528592 A -84 0.862888945489 L -85 0.888187246141 L -86 0.887933009969 Q -87 0.876844670058 D -88 0.85782143522 N -89 0.857378955969 I -90 0.87097088711 A -91 0.887402358769 D -92 0.90236193257 A -93 0.912406869431 V -94 0.916708482336 A -95 0.9192729125 C -96 0.913153849134 A -97 0.917089069496 K -98 0.91525089428 R -99 0.916778101397 V -100 0.886673396066 V -101 0.85837696069 R -102 0.829431559549 D -103 0.790967279239 P -104 0.744513761352 Q -105 0.720289196379 G -106 0.7510255414 I -107 0.804830377495 R -108 0.853235529651 A -109 0.869177263946 W -110 0.893612693914 V -111 0.910748506899 A -112 0.920048002926 W -113 0.900514495902 R -114 0.892845590307 N -115 0.897385803146 R -116 0.913324540501 C -117 0.908988373781 Q -118 0.871206960426 N -119 0.847319128662 R -120 0.830302625528 D -121 0.845375199618 V -122 0.860479907269 R -123 0.88574019316 Q -124 0.897977762199 Y -125 0.888258929621 V -126 0.880662619823 Q -127 0.877659481308 G -128 0.887458717248 C -129 0.843226717723 G -130 0.8222055083 V - -pH -3.80 diff --git a/train_model/shifts/R171_bmr5142.tab b/train_model/shifts/R171_bmr5142.tab deleted file mode 100644 index 00aa65f..0000000 --- a/train_model/shifts/R171_bmr5142.tab +++ /dev/null @@ -1,1223 +0,0 @@ -DATA SEQUENCE KVFERCELARTLKRLGMDGYRGISLANWMCLAKWESGYNTRATNYNAGDRSTDYGIFQINSRYWCNDGKTPGAVNACHLSCSALLQDNIADAVACAKRVVRDPQGIRAWVAWRNRCQNRDVRQYVQGCGV - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 K C 171.120 -1 K CA 55.540 -1 K HA 3.900 -1 K CB 33.880 -1 K HB2 1.680 -1 K HG3 0.960 -1 K HD2 0.630 -2 V N 126.820 -2 V H 9.080 -2 V C 177.520 -2 V CA 61.420 -2 V HA 4.860 -2 V CB 31.670 -2 V HB 1.970 -2 V HG1 0.890 -2 V HG2 0.890 -3 F N 127.450 -3 F H 9.010 -3 F C 176.140 -3 F CA 59.370 -3 F HA 4.080 -3 F CB 41.340 -3 F HB2 2.980 -3 F HB3 2.760 -4 E N 120.360 -4 E H 8.470 -4 E C 176.600 -4 E CA 56.150 -4 E HA 4.340 -4 E CB 29.810 -4 E HB2 2.370 -4 E HB3 2.600 -4 E HG2 2.030 -4 E HG3 2.220 -5 R N 125.490 -5 R H 8.680 -5 R C 176.870 -5 R CA 60.820 -5 R HA 4.340 -5 R CB 32.110 -5 R HB2 2.470 -5 R HG2 1.920 -5 R HD3 3.190 -6 C N 114.330 -6 C H 8.970 -6 C C 177.230 -6 C CA 54.430 -6 C HA 4.740 -6 C CB 32.580 -6 C HB2 3.160 -6 C HB3 2.960 -7 E N 123.550 -7 E H 8.080 -7 E C 180.260 -7 E CA 58.900 -7 E HA 4.120 -7 E CB 29.580 -7 E HB2 2.620 -7 E HB3 2.480 -7 E HG2 2.210 -7 E HG3 2.090 -8 L N 121.540 -8 L H 8.600 -8 L C 177.290 -8 L CA 57.620 -8 L HA 3.670 -8 L CB 39.480 -8 L HB2 1.550 -8 L HG 0.770 -8 L HD1 -0.310 -8 L HD2 0.370 -9 A N 122.650 -9 A H 8.450 -9 A C 179.210 -9 A CA 56.530 -9 A HA 3.990 -9 A CB 17.760 -9 A HB 1.500 -10 R N 114.720 -10 R H 8.460 -10 R C 179.510 -10 R CA 60.060 -10 R HA 3.860 -10 R CB 30.940 -10 R HB2 1.820 -10 R HG2 1.520 -10 R HD3 0.750 -11 T N 118.610 -11 T H 7.880 -11 T C 175.470 -11 T CA 67.250 -11 T HA 3.930 -11 T CB 68.770 -11 T HB 4.240 -11 T HG2 1.200 -12 L N 118.810 -12 L H 8.890 -12 L C 178.740 -12 L CA 57.760 -12 L HA 3.630 -12 L CB 41.150 -12 L HB2 1.890 -12 L HB3 0.720 -12 L HG 1.640 -12 L HD1 0.610 -12 L HD2 0.510 -13 K N 118.900 -13 K H 8.240 -13 K C 180.600 -13 K CA 58.840 -13 K HA 4.060 -13 K CB 32.780 -13 K HB2 2.170 -13 K HG3 1.910 -13 K HD2 0.980 -13 K HE2 3.850 -13 K HE3 3.620 -14 R N 121.550 -14 R H 8.040 -14 R C 177.600 -14 R CA 59.220 -14 R HA 4.170 -14 R CB 29.980 -14 R HB2 2.050 -14 R HG2 1.770 -14 R HD3 3.270 -15 L N 116.520 -15 L H 7.550 -15 L C 176.580 -15 L CA 54.420 -15 L HA 4.400 -15 L CB 41.670 -15 L HB2 1.510 -15 L HG 1.810 -15 L HD1 0.710 -15 L HD2 0.830 -16 G N 105.870 -16 G H 7.570 -16 G C 176.180 -16 G CA 47.380 -16 G HA2 4.090 -16 G HA3 3.880 -17 M N 113.750 -17 M H 7.480 -17 M C 177.920 -17 M CA 56.990 -17 M HA 3.940 -17 M CB 34.360 -17 M HB2 1.330 -17 M HB3 1.230 -17 M HG2 1.660 -17 M HG3 1.450 -18 D N 118.350 -18 D H 9.190 -18 D C 175.970 -18 D CA 55.880 -18 D HA 4.430 -18 D CB 41.260 -18 D HB2 3.290 -18 D HB3 2.360 -19 G N 119.610 -19 G H 9.150 -19 G C 175.300 -19 G CA 45.710 -19 G HA2 4.200 -19 G HA3 3.330 -20 Y N 126.010 -20 Y H 8.000 -20 Y C 176.590 -20 Y CA 60.730 -20 Y HA 4.130 -20 Y CB 38.660 -20 Y HB2 3.080 -20 Y HB3 3.340 -21 R N 125.430 -21 R H 9.130 -21 R C 175.980 -21 R CA 56.280 -21 R HA 3.580 -21 R CB 27.040 -21 R HB2 2.030 -21 R HB3 1.670 -21 R HG2 1.090 -21 R HD3 2.940 -22 G N 102.890 -22 G H 7.870 -22 G C 174.500 -22 G CA 45.300 -22 G HA2 4.020 -22 G HA3 3.580 -23 I N 124.630 -23 I H 7.830 -23 I C 175.520 -23 I CA 61.000 -23 I HA 3.810 -23 I CB 38.100 -23 I HB 1.990 -23 I HG12 1.300 -23 I HG2 -0.320 -23 I HD1 0.590 -24 S N 122.780 -24 S H 8.980 -24 S C 174.910 -24 S CA 57.510 -24 S HA 4.420 -24 S CB 65.170 -24 S HB2 3.800 -24 S HB3 4.160 -25 L N 121.240 -25 L H 8.810 -25 L C 177.980 -25 L CA 58.120 -25 L HA 4.210 -25 L CB 42.340 -25 L HB2 2.000 -25 L HG 1.350 -25 L HD1 0.980 -25 L HD2 1.000 -26 A N 118.340 -26 A H 8.990 -26 A C 179.100 -26 A CA 56.040 -26 A HA 3.860 -26 A CB 18.390 -26 A HB 1.550 -27 N N 116.710 -27 N H 7.790 -27 N C 177.730 -27 N CA 58.310 -27 N HA 4.580 -27 N CB 40.700 -27 N HB2 3.060 -27 N HB3 2.120 -28 W N 119.830 -28 W H 7.890 -28 W C 178.690 -28 W CA 60.460 -28 W HA 4.390 -28 W CB 30.690 -28 W HB2 3.360 -28 W HB3 3.060 -29 M N 116.210 -29 M H 8.460 -29 M C 177.030 -29 M CA 55.310 -29 M HA 4.430 -29 M CB 30.810 -29 M HB2 2.340 -29 M HG3 2.060 -30 C N 119.460 -30 C H 8.100 -30 C C 175.770 -30 C CA 60.680 -30 C HA 2.950 -30 C CB 44.580 -30 C HB2 3.140 -31 L N 117.900 -31 L H 8.150 -31 L C 177.390 -31 L CA 58.950 -31 L HA 4.000 -31 L CB 42.150 -31 L HB2 2.420 -31 L HG 1.490 -31 L HD1 -0.140 -31 L HD2 0.480 -32 A N 118.720 -32 A H 8.440 -32 A C 179.550 -32 A CA 55.140 -32 A HA 4.080 -32 A CB 18.610 -32 A HB 1.380 -33 K N 119.450 -33 K H 8.830 -33 K C 180.070 -33 K CA 60.740 -33 K CB 30.810 -33 K HB2 2.130 -33 K HG2 0.680 -33 K HG3 0.460 -33 K HD2 1.480 -33 K HE3 2.660 -34 W N 117.900 -34 W H 7.820 -34 W C 177.920 -34 W CA 59.220 -34 W HA 4.280 -34 W CB 28.970 -34 W HB2 3.320 -34 W HB3 2.800 -35 E N 116.200 -35 E H 8.820 -35 E C 177.020 -35 E CA 57.660 -35 E HA 4.450 -35 E CB 27.530 -35 E HB2 2.050 -35 E HB3 1.940 -35 E HG3 2.690 -36 S N 107.690 -36 S H 7.960 -36 S C 176.810 -36 S CA 58.010 -36 S HA 4.660 -36 S CB 67.850 -36 S HB2 4.440 -36 S HB3 3.550 -37 G N 115.660 -37 G H 8.160 -37 G C 174.500 -37 G CA 47.530 -37 G HA2 3.720 -37 G HA3 3.450 -38 Y N 108.590 -38 Y H 7.400 -38 Y C 173.200 -38 Y CA 56.500 -38 Y HA 3.690 -38 Y CB 36.840 -38 Y HB2 3.820 -38 Y HB3 3.190 -39 N N 116.900 -39 N H 7.130 -39 N C 176.600 -39 N CA 51.470 -39 N HA 5.530 -39 N CB 40.320 -39 N HB2 3.510 -39 N HB3 2.720 -39 N HD21 7.870 -39 N HD22 7.240 -40 T N 115.150 -40 T H 9.270 -40 T C 174.270 -40 T CA 64.580 -40 T HA 4.050 -40 T CB 69.510 -40 T HB 1.550 -40 T HG2 1.590 -41 R N 113.880 -41 R H 7.670 -41 R C 176.500 -41 R CA 55.100 -41 R HA 4.460 -41 R CB 29.990 -41 R HB2 1.680 -41 R HB3 1.570 -41 R HG2 2.090 -41 R HD3 3.220 -42 A N 122.580 -42 A H 6.830 -42 A C 176.820 -42 A CA 53.490 -42 A HA 4.160 -42 A CB 19.080 -42 A HB 1.340 -43 T N 113.800 -43 T H 8.400 -43 T C 173.320 -43 T CA 60.350 -43 T HA 5.290 -43 T CB 72.700 -43 T HB 3.770 -43 T HG2 1.120 -44 N N 118.600 -44 N H 8.130 -44 N C 172.710 -44 N CA 53.370 -44 N HA 5.030 -44 N CB 43.360 -44 N HB2 2.770 -44 N HD21 7.790 -44 N HD22 6.950 -45 Y N 127.390 -45 Y H 9.160 -45 Y C 173.760 -45 Y CA 57.620 -45 Y HA 4.840 -45 Y CB 39.960 -45 Y HB2 3.020 -45 Y HB3 2.790 -46 N N 127.700 -46 N H 8.960 -46 N C 172.920 -46 N CA 51.560 -46 N HA 4.690 -46 N CB 39.190 -46 N HB2 2.770 -46 N HB3 2.690 -46 N HD21 7.140 -46 N HD22 6.900 -47 A N 124.980 -47 A H 8.650 -47 A C 179.550 -47 A CA 54.480 -47 A HA 3.690 -47 A CB 18.390 -47 A HB 1.450 -48 G N 104.040 -48 G H 8.660 -48 G C 174.710 -48 G CA 47.170 -48 G HA2 3.810 -49 D N 116.280 -49 D H 7.180 -49 D C 175.210 -49 D CA 52.280 -49 D HA 4.710 -49 D CB 40.510 -49 D HB2 2.930 -49 D HB3 2.420 -50 R N 113.790 -50 R H 7.910 -50 R C 174.200 -50 R CA 57.660 -50 R HA 3.850 -50 R CB 27.040 -50 R HB2 2.260 -50 R HB3 2.060 -50 R HG2 1.620 -50 R HD3 3.250 -51 S N 113.860 -51 S H 8.060 -51 S C 171.340 -51 S CA 57.370 -51 S HA 4.730 -51 S CB 66.370 -51 S HB2 4.170 -51 S HB3 3.590 -52 T N 115.740 -52 T H 9.170 -52 T C 171.730 -52 T CA 61.630 -52 T HA 5.040 -52 T CB 71.460 -52 T HB 3.860 -52 T HG2 0.390 -53 D N 123.670 -53 D H 8.940 -53 D C 175.390 -53 D CA 52.000 -53 D HA 5.250 -53 D CB 41.970 -53 D HB2 2.720 -53 D HB3 2.050 -54 Y N 118.020 -54 Y H 9.240 -54 Y C 178.390 -54 Y CA 59.590 -54 Y HA 4.810 -54 Y CB 43.070 -54 Y HB2 2.990 -54 Y HB3 2.740 -55 G N 112.230 -55 G H 9.140 -55 G C 177.130 -55 G CA 46.610 -55 G HA2 4.590 -55 G HA3 4.470 -56 I N 121.380 -56 I H 9.300 -56 I C 175.700 -56 I CA 62.180 -56 I HA 4.080 -56 I CB 39.560 -56 I HB 1.180 -56 I HG12 0.060 -56 I HG2 0.060 -57 F N 115.110 -57 F H 8.430 -57 F C 173.110 -57 F CA 56.030 -57 F HA 4.640 -57 F CB 39.640 -57 F HB2 2.680 -58 Q N 113.370 -58 Q H 7.910 -58 Q C 173.890 -58 Q CA 55.230 -58 Q HA 3.470 -58 Q CB 26.990 -58 Q HB2 1.940 -58 Q HB3 2.070 -58 Q HG3 2.590 -59 I N 122.300 -59 I H 7.950 -59 I C 177.220 -59 I CA 61.460 -59 I HA 4.380 -59 I CB 39.400 -59 I HB 1.930 -59 I HG12 1.090 -59 I HG2 1.090 -59 I HD1 1.090 -60 N N 127.530 -60 N H 8.670 -60 N C 177.040 -60 N CA 56.380 -60 N HA 5.710 -60 N CB 43.900 -60 N HB2 3.040 -60 N HB3 3.430 -61 S N 119.290 -61 S H 9.250 -61 S C 174.940 -61 S CA 60.750 -61 S HA 5.170 -61 S CB 64.680 -61 S HB2 4.460 -62 R N 123.110 -62 R H 8.780 -62 R C 177.200 -62 R CA 58.770 -62 R HA 4.170 -62 R CB 30.080 -62 R HB2 1.780 -62 R HG2 1.420 -62 R HD3 1.060 -63 Y N 114.440 -63 Y H 7.440 -63 Y C 176.610 -63 Y CA 58.860 -63 Y HA 4.350 -63 Y CB 40.070 -63 Y HB2 1.590 -64 W N 114.180 -64 W H 7.290 -64 W C 174.460 -64 W CA 58.890 -64 W HA 5.030 -64 W CB 33.940 -64 W HB2 3.360 -65 C N 110.360 -65 C H 7.450 -65 C C 172.230 -65 C CA 52.670 -65 C HA 5.710 -65 C CB 45.620 -65 C HB2 2.830 -65 C HB3 2.490 -66 N N 118.550 -66 N H 8.770 -66 N C 176.700 -66 N CA 51.280 -66 N HA 5.700 -66 N CB 40.580 -66 N HB2 2.890 -66 N HB3 2.490 -66 N HD21 7.740 -66 N HD22 7.170 -67 D N 131.590 -67 D H 10.600 -67 D C 177.510 -67 D CA 51.570 -67 D HA 5.000 -67 D CB 41.110 -67 D HB2 3.320 -67 D HB3 2.310 -68 G N 108.060 -68 G H 8.320 -68 G C 174.220 -68 G CA 46.460 -68 G HA2 4.110 -68 G HA3 3.870 -69 K N 117.430 -69 K H 8.250 -69 K C 175.710 -69 K CA 55.400 -69 K HA 4.820 -69 K CB 33.820 -69 K HB2 1.820 -69 K HB3 1.900 -69 K HG2 1.210 -69 K HG3 1.340 -69 K HD2 1.690 -69 K HE3 3.010 -70 T N 121.260 -70 T H 8.570 -70 T CA 60.190 -70 T HA 4.820 -70 T CB 70.390 -70 T HB 4.110 -70 T HG2 1.060 -71 P C 177.200 -71 P CA 63.240 -71 P HA 4.390 -71 P CB 32.060 -71 P HB2 2.310 -71 P HG2 2.040 -71 P HD2 4.140 -71 P HD3 3.900 -72 G N 109.780 -72 G H 8.870 -72 G C 174.520 -72 G CA 46.180 -72 G HA2 3.810 -72 G HA3 3.690 -73 A N 120.570 -73 A H 7.220 -73 A C 178.510 -73 A CA 52.680 -73 A HA 4.620 -73 A CB 20.930 -73 A HB 1.550 -74 V N 119.500 -74 V H 7.880 -74 V C 175.930 -74 V CA 62.600 -74 V HA 3.920 -74 V CB 33.970 -74 V HB 1.920 -74 V HG1 0.930 -74 V HG2 0.710 -75 N N 119.300 -75 N H 8.820 -75 N C 176.730 -75 N CA 51.290 -75 N CB 37.170 -75 N HB2 3.040 -75 N HD21 7.800 -75 N HD22 7.080 -76 A N 120.190 -76 A H 8.280 -76 A C 180.000 -76 A CA 55.190 -76 A HA 4.030 -76 A CB 19.400 -76 A HB 1.470 -77 C N 110.740 -77 C H 9.440 -77 C C 173.070 -77 C CA 56.000 -77 C HA 4.350 -77 C CB 39.440 -77 C HB2 3.510 -78 H N 117.580 -78 H H 7.780 -78 H C 173.320 -78 H CA 55.990 -78 H HA 3.980 -78 H CB 25.780 -78 H HB2 3.450 -78 H HB3 3.270 -79 L N 118.450 -79 L H 8.910 -79 L C 176.570 -79 L CA 53.870 -79 L HA 4.730 -79 L CB 47.120 -79 L HB2 1.660 -79 L HB3 1.220 -79 L HG 0.810 -79 L HD1 0.630 -79 L HD2 0.630 -80 S N 116.910 -80 S H 8.750 -80 S C 176.740 -80 S CA 57.570 -80 S HA 5.010 -80 S CB 63.410 -80 S HB2 3.940 -81 C N 125.840 -81 C H 8.530 -81 C C 176.540 -81 C CA 57.330 -81 C HA 3.940 -81 C CB 37.480 -81 C HB2 1.860 -81 C HB3 1.090 -82 S N 114.430 -82 S H 8.510 -82 S C 177.430 -82 S CA 61.300 -82 S HA 3.890 -82 S HB2 1.690 -83 A N 125.910 -83 A H 7.890 -83 A C 179.160 -83 A CA 54.490 -83 A HA 4.380 -83 A CB 18.290 -83 A HB 1.690 -84 L N 116.590 -84 L H 7.970 -84 L C 174.890 -84 L CA 54.240 -84 L HA 4.360 -84 L CB 40.690 -84 L HB2 2.250 -84 L HG 1.670 -84 L HD1 1.050 -84 L HD2 0.790 -85 L N 117.260 -85 L H 7.200 -85 L C 177.690 -85 L CA 53.350 -85 L HA 5.730 -85 L CB 42.840 -85 L HB2 1.800 -85 L HG 1.120 -85 L HD1 1.040 -85 L HD2 1.040 -86 Q N 116.340 -86 Q H 6.780 -86 Q C 175.540 -86 Q CA 54.540 -86 Q HA 4.420 -86 Q CB 30.900 -86 Q HB2 2.010 -86 Q HB3 1.710 -86 Q HG2 2.510 -86 Q HG3 2.670 -86 Q HE21 7.590 -86 Q HE22 7.070 -87 D N 120.180 -87 D H 8.910 -87 D C 176.000 -87 D CA 57.040 -87 D HA 4.170 -87 D CB 40.070 -87 D HB2 2.500 -87 D HB3 2.640 -88 N N 114.110 -88 N H 7.590 -88 N C 177.390 -88 N CA 52.130 -88 N HA 4.900 -88 N CB 38.250 -88 N HB2 3.020 -88 N HB3 2.790 -88 N HD21 7.840 -88 N HD22 7.090 -89 I N 119.080 -89 I H 8.480 -89 I C 175.170 -89 I CA 61.450 -89 I HA 4.590 -89 I CB 38.720 -89 I HB 2.130 -89 I HG12 1.010 -89 I HG2 1.020 -89 I HD1 0.250 -90 A N 125.650 -90 A H 8.350 -90 A C 180.920 -90 A CA 57.050 -90 A HA 3.880 -90 A CB 17.700 -90 A HB 1.460 -91 D N 118.380 -91 D H 9.290 -91 D C 176.860 -91 D CA 56.910 -91 D HA 4.500 -91 D CB 38.140 -91 D HB2 2.710 -91 D HB3 2.480 -92 A N 122.730 -92 A H 7.680 -92 A C 178.800 -92 A CA 55.720 -92 A HA 3.960 -92 A CB 17.730 -92 A HB 1.580 -93 V N 117.880 -93 V H 8.740 -93 V C 176.400 -93 V CA 66.960 -93 V HA 3.250 -93 V CB 31.130 -93 V HB 2.170 -93 V HG1 0.820 -93 V HG2 0.820 -94 A N 121.030 -94 A H 8.100 -94 A C 180.920 -94 A CA 55.430 -94 A HA 3.890 -94 A CB 17.850 -94 A HB 1.550 -95 C N 115.900 -95 C H 8.430 -95 C C 174.790 -95 C CA 55.260 -95 C HA 4.980 -95 C CB 34.900 -95 C HB2 3.370 -95 C HB3 2.690 -96 A N 123.850 -96 A H 8.890 -96 A C 179.200 -96 A CA 56.080 -96 A HA 3.770 -96 A CB 17.590 -96 A HB 0.850 -97 K N 114.070 -97 K H 8.030 -97 K C 177.410 -97 K CA 59.950 -97 K HA 3.630 -97 K CB 33.060 -97 K HB2 1.730 -97 K HG2 1.030 -97 K HG3 1.220 -97 K HD2 0.820 -97 K HE2 -0.490 -97 K HE3 -0.050 -98 R N 117.790 -98 R H 7.130 -98 R C 179.710 -98 R CA 58.250 -98 R HA 4.010 -98 R CB 28.350 -98 R HB2 1.940 -98 R HG2 1.630 -98 R HD3 2.680 -99 V N 122.840 -99 V H 8.420 -99 V C 180.150 -99 V CA 65.770 -99 V HA 2.480 -99 V CB 30.560 -99 V HB 1.910 -99 V HG1 -0.370 -99 V HG2 -0.630 -100 V N 107.740 -100 V H 7.540 -100 V C 174.700 -100 V CA 63.330 -100 V HA 3.940 -100 V CB 31.270 -100 V HB 2.440 -100 V HG1 1.060 -100 V HG2 1.420 -101 R N 118.810 -101 R H 7.610 -101 R C 177.510 -101 R CA 58.730 -101 R HA 4.180 -101 R CB 31.230 -101 R HB2 2.190 -101 R HB3 1.950 -101 R HG2 1.330 -101 R HG3 2.660 -101 R HD2 3.540 -101 R HD3 3.310 -102 D N 121.050 -102 D H 7.420 -102 D CA 53.830 -102 D HA 4.940 -102 D CB 38.840 -102 D HB2 3.060 -103 P C 178.240 -103 P CA 66.240 -103 P HA 4.200 -103 P CB 32.460 -103 P HB2 2.310 -103 P HG2 2.160 -103 P HG3 2.040 -103 P HD3 3.760 -104 Q N 113.190 -104 Q H 8.630 -104 Q C 177.090 -104 Q CA 57.510 -104 Q HA 4.100 -104 Q CB 29.000 -104 Q HB2 1.980 -104 Q HB3 1.810 -104 Q HG3 2.310 -104 Q HE21 7.560 -104 Q HE22 6.870 -105 G N 108.330 -105 G H 8.090 -105 G C 175.880 -105 G CA 45.940 -105 G HA2 3.880 -106 I N 126.700 -106 I H 8.730 -106 I C 173.960 -106 I CA 62.740 -106 I HA 3.970 -106 I CB 38.770 -106 I HB 0.900 -106 I HG12 -0.470 -106 I HG2 -0.480 -106 I HD1 -0.710 -107 R N 116.410 -107 R H 7.350 -107 R C 175.430 -107 R CA 57.740 -107 R HA 4.090 -107 R CB 29.250 -107 R HB2 2.140 -107 R HG2 1.830 -107 R HD3 3.360 -108 A N 119.520 -108 A H 7.190 -108 A C 178.160 -108 A CA 54.170 -108 A HA 3.820 -108 A CB 19.000 -108 A HB 0.900 -109 W N 115.340 -109 W H 7.510 -109 W C 176.820 -109 W CA 59.290 -109 W HA 4.830 -109 W CB 29.740 -109 W HB2 3.240 -110 V N 128.540 -110 V H 9.020 -110 V C 177.430 -110 V CA 66.380 -110 V HA 3.620 -110 V CB 31.840 -110 V HB 2.180 -110 V HG1 1.120 -110 V HG2 1.040 -111 A N 119.260 -111 A H 8.940 -111 A C 180.230 -111 A CA 55.200 -111 A HA 4.240 -111 A CB 18.030 -111 A HB 1.430 -112 W N 114.220 -112 W H 7.390 -112 W C 179.180 -112 W CA 62.700 -112 W HA 3.680 -112 W CB 28.640 -112 W HB2 3.820 -112 W HB3 3.110 -113 R N 119.120 -113 R H 7.780 -113 R C 177.770 -113 R CA 59.610 -113 R HA 3.810 -113 R CB 30.230 -113 R HB2 2.210 -113 R HG2 1.650 -113 R HG3 1.900 -113 R HD2 3.620 -113 R HD3 3.300 -114 N N 112.970 -114 N H 7.980 -114 N C 176.810 -114 N CA 54.710 -114 N HA 4.460 -114 N CB 39.020 -114 N HB2 2.630 -114 N HD21 7.560 -114 N HD22 7.060 -115 R N 113.400 -115 R H 7.880 -115 R C 175.960 -115 R CA 54.760 -115 R HA 3.970 -115 R CB 31.370 -115 R HB2 1.310 -115 R HG2 1.060 -115 R HD3 2.630 -116 C N 114.440 -116 C H 7.350 -116 C C 173.500 -116 C CA 55.010 -116 C HA 4.320 -116 C CB 44.150 -116 C HB2 2.490 -116 C HB3 1.610 -117 Q N 120.860 -117 Q H 6.710 -117 Q CA 57.160 -117 Q HA 3.110 -117 Q CB 28.400 -117 Q HB2 1.650 -117 Q HG3 0.590 -118 N N 119.470 -118 N H 9.360 -118 N C 173.410 -118 N CA 54.640 -118 N HA 4.390 -118 N CB 37.050 -118 N HB2 3.110 -119 R N 116.120 -119 R H 7.480 -119 R C 174.830 -119 R CA 53.970 -119 R HA 4.570 -119 R CB 32.510 -119 R HB2 1.740 -119 R HG2 1.310 -119 R HD2 2.920 -119 R HD3 2.630 -120 D N 118.770 -120 D H 8.600 -120 D C 177.690 -120 D CA 54.010 -120 D HA 4.700 -120 D CB 39.710 -120 D HB2 2.920 -120 D HB3 2.730 -121 V N 119.320 -121 V H 8.840 -121 V C 176.710 -121 V CA 61.030 -121 V HA 4.870 -121 V CB 32.220 -121 V HB 2.730 -121 V HG1 1.170 -121 V HG2 0.870 -122 R N 122.730 -122 R H 8.350 -122 R C 179.340 -122 R CA 59.670 -122 R HA 3.960 -122 R CB 29.990 -122 R HB2 2.010 -122 R HG2 1.880 -122 R HD3 3.290 -123 Q N 115.790 -123 Q H 9.080 -123 Q C 177.270 -123 Q CA 57.780 -123 Q HA 4.090 -123 Q CB 27.590 -123 Q HB2 1.260 -123 Q HG2 1.880 -123 Q HG3 1.740 -124 Y N 116.590 -124 Y H 7.590 -124 Y C 176.180 -124 Y CA 62.270 -124 Y HA 4.160 -124 Y CB 38.920 -124 Y HB2 3.260 -124 Y HB3 2.960 -125 V N 103.400 -125 V H 7.230 -125 V C 175.900 -125 V CA 60.040 -125 V HA 4.520 -125 V CB 33.100 -125 V HB 2.350 -125 V HG1 0.960 -125 V HG2 0.800 -126 Q N 124.320 -126 Q H 7.370 -126 Q C 176.710 -126 Q CA 57.490 -126 Q HA 4.230 -126 Q CB 28.380 -126 Q HB2 2.100 -126 Q HB3 1.980 -126 Q HG3 2.400 -127 G N 113.020 -127 G H 9.350 -127 G C 175.840 -127 G CA 45.830 -127 G HA2 4.230 -127 G HA3 3.870 -128 C N 113.830 -128 C H 7.660 -128 C C 175.550 -128 C CA 51.970 -128 C HA 4.920 -128 C CB 35.060 -128 C HB2 3.220 -128 C HB3 2.690 -129 G N 111.680 -129 G H 9.010 -129 G C 174.550 -129 G CA 46.970 -129 G HA2 3.910 -130 V N 116.060 -130 V H 7.630 -130 V CA 61.270 -130 V HA 4.300 -130 V CB 33.620 -130 V HB 2.210 -130 V HG1 0.750 -130 V HG2 0.750 - -S2 -1 0.674588258214 K -2 0.695804912195 V -3 0.729390583097 F -4 0.783020230447 E -5 0.833791902649 R -6 0.878480965525 C -7 0.891982015696 E -8 0.888527796739 L -9 0.890671447072 A -10 0.900464111064 R -11 0.905142358916 T -12 0.895257991276 L -13 0.872844104205 K -14 0.845204945637 R -15 0.832938380671 L -16 0.834387069698 G -17 0.850990627838 M -18 0.858358321511 D -19 0.857503138532 G -20 0.831820914335 Y -21 0.800013409201 R -22 0.754793338611 G -23 0.740850107201 I -24 0.758248673443 S -25 0.814513899943 L -26 0.865047081591 A -27 0.877063950874 N -28 0.87895158644 W -29 0.877652558888 M -30 0.894399803132 C -31 0.894504744592 L -32 0.893175110415 A -33 0.884063236038 K -34 0.871152047636 W -35 0.859837078484 E -36 0.864251026461 S -37 0.880940893482 G -38 0.89927447831 Y -39 0.888930960347 N -40 0.861229876481 T -41 0.843187148928 R -42 0.839540683947 A -43 0.854067896366 T -44 0.850396162099 N -45 0.847691060602 Y -46 0.829799930648 N -47 0.806855572451 A -48 0.796654777668 G -49 0.808312573419 D -50 0.846326377134 R -51 0.863733380005 S -52 0.866891938348 T -53 0.863706499717 D -54 0.864386804159 Y -55 0.867379220537 G -56 0.862340830112 I -57 0.859240056346 F -58 0.864604259049 Q -59 0.866959775732 I -60 0.875763622085 N -61 0.854683812557 S -62 0.845436394591 R -63 0.859917320725 Y -64 0.899785131849 W -65 0.937247138973 C -66 0.912404694468 N -67 0.866712845226 D -68 0.785576676487 G -69 0.746765583528 K -70 0.71218377433 T -71 0.70904902139 P -72 0.688106328237 G -73 0.701066029563 A -74 0.732628592077 V -75 0.799502912524 N -76 0.847784358887 A -77 0.876324958058 C -78 0.869761080961 H -79 0.86594338461 L -80 0.871306146842 S -81 0.88216627884 C -82 0.879653228785 S -83 0.871960565877 A -84 0.869067256924 L -85 0.879906004646 L -86 0.877897582199 Q -87 0.868699455678 D -88 0.860028126489 N -89 0.864358724907 I -90 0.880239303704 A -91 0.888111672432 D -92 0.896411423063 A -93 0.898922530037 V -94 0.902697311248 A -95 0.900458752324 C -96 0.900821675252 A -97 0.910000146479 K -98 0.919893407772 R -99 0.923198283509 V -100 0.897228819211 V -101 0.870064912898 R -102 0.838859528238 D -103 0.810817786234 P -104 0.792738217603 Q -105 0.788028639799 G -106 0.813109004843 I -107 0.829368739932 R -108 0.850912911772 A -109 0.863124958026 W -110 0.894372169938 V -111 0.913961370948 A -112 0.92102024973 W -113 0.89654228622 R -114 0.881097921084 N -115 0.880133147224 R -116 0.895650352757 C -117 0.898843422326 Q -118 0.876610072864 N -119 0.85694099265 R -120 0.846941456402 D -121 0.856307026554 V -122 0.86910790504 R -123 0.881278115227 Q -124 0.880839528383 Y -125 0.866645578914 V -126 0.85543881832 Q -127 0.854744512792 G -128 0.859472225881 C -129 0.816752787768 G -130 0.794019434838 V - -pH -3.80 diff --git a/train_model/shifts/R172_bmr547.tab b/train_model/shifts/R172_bmr547.tab deleted file mode 100644 index 9631cc5..0000000 --- a/train_model/shifts/R172_bmr547.tab +++ /dev/null @@ -1,904 +0,0 @@ -DATA SEQUENCE ADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGFISAAELRHVMTNLGEKLTDEEVDEMIREANIDGDGQVNYEEFVTMMTSK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 A CA 51.740 -1 A HA 4.150 -1 A C 173.790 -2 D CA 54.540 -2 D HA 4.670 -2 D C 175.590 -2 D N 119.870 -3 Q H 8.240 -3 Q CA 55.540 -3 Q HA 4.420 -3 Q C 175.590 -3 Q N 118.970 -4 L H 8.160 -4 L CA 54.440 -4 L HA 4.700 -4 L C 177.490 -4 L N 122.170 -5 T H 8.560 -5 T CA 60.540 -5 T HA 4.520 -5 T C 175.590 -5 T N 112.270 -6 E H 8.930 -6 E CA 60.040 -6 E HA 4.030 -6 E C 179.190 -6 E N 119.870 -7 E H 8.630 -7 E CA 59.840 -7 E HA 4.120 -7 E C 178.890 -7 E N 118.670 -8 Q H 7.670 -8 Q CA 58.540 -8 Q HA 3.930 -8 Q C 178.090 -8 Q N 119.170 -9 I H 8.310 -9 I CA 65.940 -9 I HA 3.770 -9 I C 177.690 -9 I N 118.770 -10 A H 7.970 -10 A CA 55.440 -10 A HA 4.150 -10 A C 180.690 -10 A N 120.670 -11 E H 7.780 -11 E CA 55.240 -11 E HA 4.170 -11 E C 179.990 -11 E N 118.470 -12 F H 8.520 -12 F CA 59.340 -12 F HA 5.010 -12 F C 178.590 -12 F N 118.970 -13 K H 9.090 -13 K CA 60.140 -13 K HA 4.060 -13 K C 179.190 -13 K N 122.470 -14 E H 7.820 -14 E CA 59.340 -14 E HA 4.200 -14 E C 179.290 -14 E N 119.570 -15 A H 8.010 -15 A CA 55.240 -15 A HA 4.280 -15 A C 178.790 -15 A N 121.570 -16 F H 8.730 -16 F CA 61.940 -16 F HA 3.310 -16 F C 177.190 -16 F N 118.370 -17 S H 7.900 -17 S CA 61.440 -17 S HA 4.180 -17 S C 174.990 -17 S N 111.770 -18 L H 7.450 -18 L CA 57.140 -18 L HA 4.040 -18 L C 177.790 -18 L N 120.170 -19 F H 7.290 -19 F CA 59.140 -19 F HA 4.290 -19 F C 176.390 -19 F N 114.370 -20 D H 7.740 -20 D CA 52.340 -20 D HA 4.520 -20 D C 177.090 -20 D N 116.870 -21 K H 7.660 -21 K CA 58.440 -21 K HA 4.010 -21 K C 178.090 -21 K N 123.770 -22 D H 8.100 -22 D CA 52.840 -22 D HA 4.620 -22 D C 177.690 -22 D N 113.370 -23 G H 7.650 -23 G CA 47.240 -23 G HA2 3.940 -23 G C 175.190 -23 G HA3 3.940 -23 G N 108.470 -24 D H 8.370 -24 D CA 53.640 -24 D HA 4.540 -24 D C 177.490 -24 D N 120.170 -25 G H 10.570 -25 G CA 45.440 -25 G HA2 4.380 -25 G C 173.790 -25 G HA3 3.740 -25 G N 112.470 -26 T H 8.140 -26 T CA 59.940 -26 T HA 5.310 -26 T C 172.990 -26 T N 112.270 -27 I H 9.710 -27 I CA 60.340 -27 I HA 5.000 -27 I C 176.090 -27 I N 126.470 -28 T H 8.530 -28 T CA 59.640 -28 T HA 4.860 -28 T C 176.590 -28 T N 115.970 -29 T H 8.990 -29 T CA 66.640 -29 T HA 3.830 -29 T C 176.990 -29 T N 112.170 -30 K H 7.650 -30 K CA 59.140 -30 K HA 4.220 -30 K C 179.690 -30 K N 119.770 -31 E H 7.600 -31 E CA 59.240 -31 E HA 4.100 -31 E C 178.990 -31 E N 120.670 -32 L H 8.640 -32 L CA 58.040 -32 L HA 4.130 -32 L C 178.890 -32 L N 119.770 -33 G H 8.590 -33 G CA 48.240 -33 G HA2 4.000 -33 G C 175.290 -33 G HA3 3.620 -33 G N 104.670 -34 T H 7.850 -34 T CA 66.840 -34 T HA 3.990 -34 T C 176.990 -34 T N 117.170 -35 V H 7.640 -35 V CA 66.340 -35 V HA 3.500 -35 V C 178.890 -35 V N 121.570 -36 M H 8.380 -36 M CA 58.940 -36 M HA 4.160 -36 M C 178.990 -36 M N 117.270 -37 R H 8.380 -37 R CA 59.040 -37 R HA 4.810 -37 R C 180.890 -37 R N 118.270 -38 S H 7.930 -38 S CA 61.640 -38 S HA 4.420 -38 S C 174.690 -38 S N 117.770 -39 L H 7.380 -39 L CA 54.540 -39 L HA 4.520 -39 L C 177.390 -39 L N 119.470 -40 G H 7.820 -40 G CA 45.540 -40 G HA2 4.240 -40 G C 174.490 -40 G HA3 3.810 -40 G N 105.770 -41 Q H 7.820 -41 Q CA 54.440 -41 Q HA 4.530 -41 Q C 174.190 -41 Q N 117.770 -42 N H 8.590 -42 N CA 51.240 -42 N HA 5.200 -42 N C 172.090 -42 N N 115.870 -43 P CA 62.540 -43 P HA 4.800 -43 P C 177.690 -43 P N 114.970 -44 T H 8.600 -44 T CA 60.540 -44 T HA 4.500 -44 T C 175.190 -44 T N 111.970 -45 E H 8.740 -45 E CA 60.140 -45 E HA 4.020 -45 E C 178.790 -45 E N 120.070 -46 A H 8.160 -46 A CA 55.040 -46 A HA 4.140 -46 A C 179.990 -46 A N 119.870 -47 E H 7.630 -47 E CA 59.040 -47 E HA 4.080 -47 E C 179.890 -47 E N 117.970 -48 L H 8.110 -48 L CA 57.840 -48 L HA 4.120 -48 L C 178.390 -48 L N 119.570 -49 Q H 8.130 -49 Q CA 58.640 -49 Q HA 3.890 -49 Q C 178.390 -49 Q N 117.470 -50 D H 8.010 -50 D CA 57.540 -50 D HA 4.460 -50 D C 178.590 -50 D N 119.370 -51 M H 7.840 -51 M CA 59.340 -51 M HA 4.090 -51 M C 178.590 -51 M N 118.670 -52 I H 7.740 -52 I CA 64.840 -52 I HA 3.570 -52 I C 177.690 -52 I N 117.370 -53 N H 8.470 -53 N CA 55.840 -53 N HA 4.420 -53 N C 177.290 -53 N N 116.870 -54 E H 7.580 -54 E CA 58.840 -54 E HA 4.090 -54 E C 177.590 -54 E N 115.770 -55 V H 7.220 -55 V CA 60.940 -55 V HA 4.470 -55 V C 175.790 -55 V N 108.270 -56 D H 7.720 -56 D CA 53.840 -56 D HA 4.670 -56 D C 176.190 -56 D N 120.970 -57 A H 8.470 -57 A CA 54.140 -57 A HA 4.250 -57 A C 178.590 -57 A N 131.070 -58 D H 8.180 -58 D CA 52.640 -58 D HA 4.670 -58 D C 177.890 -58 D N 113.270 -59 G H 7.550 -59 G CA 47.240 -59 G HA2 3.950 -59 G C 174.990 -59 G HA3 3.850 -59 G N 107.570 -60 N H 8.070 -60 N CA 52.540 -60 N HA 4.670 -60 N C 176.790 -60 N N 117.770 -61 G H 10.510 -61 G CA 45.640 -61 G HA2 4.220 -61 G C 173.390 -61 G HA3 3.550 -61 G N 112.670 -62 T H 7.680 -62 T CA 59.540 -62 T HA 4.790 -62 T C 173.290 -62 T N 108.370 -63 I H 8.900 -63 I CA 59.840 -63 I HA 5.190 -63 I C 175.390 -63 I N 123.370 -64 D H 8.870 -64 D CA 52.240 -64 D HA 5.390 -64 D C 176.490 -64 D N 127.670 -65 F H 8.900 -65 F CA 63.540 -65 F HA 4.040 -65 F C 173.590 -65 F N 118.370 -66 P CA 66.540 -66 P HA 3.950 -66 P C 179.890 -66 P N 116.570 -67 E H 7.800 -67 E CA 58.640 -67 E HA 4.150 -67 E C 178.590 -67 E N 116.770 -68 F H 8.760 -68 F CA 61.140 -68 F HA 4.000 -68 F C 176.890 -68 F N 122.670 -69 L H 8.310 -69 L CA 57.940 -69 L HA 3.390 -69 L C 178.890 -69 L N 118.170 -70 T H 7.470 -70 T CA 66.340 -70 T HA 3.830 -70 T C 175.990 -70 T N 114.270 -71 M H 7.750 -71 M CA 58.840 -71 M HA 3.840 -71 M C 177.890 -71 M N 120.770 -72 M H 7.980 -72 M CA 55.840 -72 M HA 4.060 -72 M C 178.190 -72 M N 115.770 -73 A H 8.080 -73 A CA 54.340 -73 A HA 4.130 -73 A C 179.390 -73 A N 121.170 -74 R H 7.520 -74 R CA 57.940 -74 R HA 4.150 -74 R C 177.590 -74 R N 115.870 -75 K H 7.710 -75 K CA 56.940 -75 K HA 4.280 -75 K C 177.390 -75 K N 118.070 -76 M H 7.850 -76 M CA 56.340 -76 M HA 4.420 -76 M C 176.290 -76 M N 117.770 -77 K H 7.810 -77 K CA 60.040 -77 K HA 4.370 -77 K C 176.290 -77 K N 119.670 -78 D H 8.210 -78 D CA 54.440 -78 D HA 4.740 -78 D C 176.490 -78 D N 120.770 -79 T H 8.010 -79 T CA 62.140 -79 T HA 4.370 -79 T C 174.490 -79 T N 113.370 -80 D H 8.350 -80 D CA 54.640 -80 D HA 4.750 -80 D C 176.690 -80 D N 122.170 -81 S H 8.300 -81 S CA 59.740 -81 S HA 4.500 -81 S C 175.490 -81 S N 116.070 -82 E H 8.760 -82 E CA 58.040 -82 E HA 4.260 -82 E C 178.490 -82 E N 120.270 -83 E H 8.630 -83 E CA 59.840 -83 E HA 4.130 -83 E C 178.990 -83 E N 118.170 -84 E H 7.680 -84 E CA 59.140 -84 E HA 4.060 -84 E C 179.190 -84 E N 119.570 -85 I H 7.930 -85 I CA 64.340 -85 I HA 4.070 -85 I C 177.790 -85 I N 120.670 -86 R H 8.320 -86 R CA 60.040 -86 R HA 4.200 -86 R C 179.090 -86 R N 120.970 -87 E H 8.070 -87 E CA 58.940 -87 E HA 4.180 -87 E C 178.490 -87 E N 117.770 -88 A H 7.930 -88 A CA 55.040 -88 A HA 4.230 -88 A C 178.990 -88 A N 121.170 -89 F H 8.470 -89 F CA 62.040 -89 F HA 3.230 -89 F C 176.490 -89 F N 117.870 -90 R H 7.640 -90 R CA 58.740 -90 R HA 3.940 -90 R C 178.090 -90 R N 114.770 -91 V H 7.520 -91 V CA 65.540 -91 V HA 3.560 -91 V C 177.190 -91 V N 117.470 -92 F H 7.470 -92 F CA 59.840 -92 F HA 4.250 -92 F C 176.790 -92 F N 115.770 -93 D H 7.740 -93 D CA 52.240 -93 D HA 4.590 -93 D C 177.390 -93 D N 116.270 -94 K H 7.660 -94 K CA 58.840 -94 K HA 3.970 -94 K C 178.190 -94 K N 125.170 -95 D H 8.240 -95 D CA 53.040 -95 D HA 4.620 -95 D C 177.690 -95 D N 113.570 -96 G H 7.760 -96 G CA 47.140 -96 G HA2 3.860 -96 G C 175.190 -96 G HA3 3.820 -96 G N 108.470 -97 N H 8.320 -97 N CA 52.640 -97 N HA 4.680 -97 N C 175.990 -97 N N 118.770 -98 G H 10.590 -98 G CA 45.140 -98 G HA2 4.040 -98 G C 172.590 -98 G HA3 3.440 -98 G N 112.170 -99 F H 7.640 -99 F CA 55.840 -99 F HA 5.190 -99 F C 174.690 -99 F N 114.970 -100 I H 10.150 -100 I CA 60.340 -100 I HA 4.870 -100 I C 175.590 -100 I N 126.670 -101 S H 9.010 -101 S CA 55.840 -101 S HA 4.900 -101 S C 175.290 -101 S N 123.170 -102 A H 9.160 -102 A CA 55.940 -102 A HA 3.970 -102 A C 179.190 -102 A N 122.370 -103 A H 8.150 -103 A CA 55.140 -103 A HA 4.080 -103 A C 181.090 -103 A N 117.470 -104 E H 7.790 -104 E CA 59.240 -104 E HA 4.090 -104 E C 179.690 -104 E N 118.770 -105 L H 8.530 -105 L CA 58.340 -105 L HA 4.160 -105 L C 178.490 -105 L N 120.170 -106 R H 8.510 -106 R CA 59.840 -106 R HA 3.850 -106 R C 178.590 -106 R N 116.670 -107 H H 7.910 -107 H CA 59.340 -107 H HA 4.380 -107 H C 177.190 -107 H N 117.970 -108 V H 7.930 -108 V CA 66.040 -108 V HA 3.560 -108 V C 177.890 -108 V N 118.070 -109 M H 8.180 -109 M CA 57.640 -109 M HA 4.370 -109 M C 178.490 -109 M N 115.870 -110 T H 8.100 -110 T CA 65.640 -110 T HA 4.220 -110 T C 177.390 -110 T N 113.770 -111 N H 7.850 -111 N CA 55.540 -111 N HA 4.540 -111 N C 176.290 -111 N N 121.270 -112 L H 7.780 -112 L CA 55.440 -112 L HA 4.370 -112 L C 177.290 -112 L N 118.070 -113 G H 7.790 -113 G CA 45.440 -113 G HA2 4.270 -113 G C 174.390 -113 G HA3 3.780 -113 G N 105.670 -114 E H 7.900 -114 E CA 55.340 -114 E HA 4.460 -114 E C 175.590 -114 E N 119.670 -115 K H 8.410 -115 K CA 55.640 -115 K HA 4.410 -115 K C 175.490 -115 K N 122.870 -116 L H 7.920 -116 L CA 54.240 -116 L HA 4.780 -116 L C 177.790 -116 L N 123.570 -117 T H 8.910 -117 T CA 60.640 -117 T HA 4.520 -117 T C 175.390 -117 T N 113.370 -118 D H 8.440 -118 D CA 58.340 -118 D HA 4.220 -118 D C 177.690 -118 D N 121.870 -119 E H 8.270 -119 E CA 59.340 -119 E HA 4.110 -119 E C 178.390 -119 E N 119.170 -120 E H 8.150 -120 E CA 59.340 -120 E HA 4.190 -120 E C 179.690 -120 E N 118.070 -121 V H 8.020 -121 V CA 66.840 -121 V HA 3.680 -121 V C 177.190 -121 V N 120.170 -122 D H 8.020 -122 D CA 57.640 -122 D HA 4.380 -122 D C 178.990 -122 D N 118.970 -123 E H 7.890 -123 E CA 59.040 -123 E HA 4.050 -123 E C 177.890 -123 E N 118.570 -124 M H 7.800 -124 M CA 59.340 -124 M HA 4.060 -124 M C 178.890 -124 M N 118.770 -125 I H 7.920 -125 I CA 64.040 -125 I HA 3.550 -125 I C 177.090 -125 I N 117.570 -126 R H 8.130 -126 R CA 59.740 -126 R HA 4.050 -126 R C 179.090 -126 R N 117.770 -127 E H 7.870 -127 E CA 58.340 -127 E HA 4.050 -127 E C 177.190 -127 E N 115.170 -128 A H 7.370 -128 A CA 52.140 -128 A HA 4.450 -128 A C 177.590 -128 A N 118.470 -129 N H 7.830 -129 N CA 54.040 -129 N HA 4.570 -129 N C 176.190 -129 N N 116.670 -130 I H 8.500 -130 I CA 63.040 -130 I HA 4.030 -130 I C 177.790 -130 I N 126.770 -131 D H 8.270 -131 D CA 53.640 -131 D HA 4.610 -131 D C 178.290 -131 D N 116.470 -132 G H 7.570 -132 G CA 47.440 -132 G HA2 4.010 -132 G C 175.290 -132 G HA3 3.850 -132 G N 107.670 -133 D H 8.340 -133 D CA 53.640 -133 D HA 4.510 -133 D C 177.590 -133 D N 119.970 -134 G H 10.270 -134 G CA 45.840 -134 G HA2 4.070 -134 G C 172.990 -134 G HA3 3.470 -134 G N 112.170 -135 Q H 7.960 -135 Q CA 53.140 -135 Q HA 4.880 -135 Q C 174.790 -135 Q N 114.770 -136 V H 9.120 -136 V CA 61.640 -136 V HA 5.240 -136 V C 175.890 -136 V N 124.570 -137 N H 9.620 -137 N CA 51.240 -137 N HA 5.280 -137 N C 174.990 -137 N N 128.370 -138 Y H 8.360 -138 Y CA 62.740 -138 Y HA 3.500 -138 Y C 176.090 -138 Y N 117.570 -139 E H 8.000 -139 E CA 60.340 -139 E HA 3.720 -139 E C 180.290 -139 E N 117.570 -140 E H 8.730 -140 E CA 58.540 -140 E HA 4.080 -140 E C 178.990 -140 E N 119.470 -141 F H 8.860 -141 F CA 61.440 -141 F HA 4.050 -141 F C 176.790 -141 F N 123.370 -142 V H 8.480 -142 V CA 67.040 -142 V HA 3.210 -142 V C 179.390 -142 V N 118.770 -143 T H 7.670 -143 T CA 66.540 -143 T HA 3.810 -143 T C 175.890 -143 T N 115.870 -144 M H 7.930 -144 M CA 58.540 -144 M HA 4.130 -144 M C 177.790 -144 M N 121.170 -145 M H 7.890 -145 M CA 55.540 -145 M HA 4.340 -145 M C 177.590 -145 M N 114.170 -146 T H 7.640 -146 T CA 62.340 -146 T HA 4.450 -146 T C 174.890 -146 T N 109.370 -147 S H 7.740 -147 S CA 58.940 -147 S HA 4.520 -147 S C 173.490 -147 S N 117.170 -148 K H 7.650 -148 K CA 57.540 -148 K HA 4.210 -148 K C 180.990 -148 K N 127.070 - -S2 -1 0.531205107468 A -2 0.561628651269 D -3 0.606982198476 Q -4 0.693818621105 L -5 0.772875353652 T -6 0.865277452262 E -7 0.890977035201 E -8 0.897777342879 Q -9 0.893187785551 I -10 0.886448992302 A -11 0.87762522295 E -12 0.877087832021 F -13 0.877369765651 K -14 0.887648054298 E -15 0.888462302455 A -16 0.890747947582 F -17 0.863212217544 S -18 0.837092886487 L -19 0.816195845349 F -20 0.81199529654 D -21 0.800121467281 K -22 0.778274749928 D -23 0.76290398934 G -24 0.780605651223 D -25 0.817025856405 G -26 0.85890216929 T -27 0.879029692286 I -28 0.888888454235 T -29 0.896820110031 T -30 0.890886543856 K -31 0.879616865072 E -32 0.869840255667 L -33 0.876805059118 G -34 0.895565811966 T -35 0.909696394989 V -36 0.906475015681 M -37 0.884686012638 R -38 0.819037714994 S -39 0.775196127932 L -40 0.734288370946 G -41 0.741330267555 Q -42 0.725891376608 N -43 0.758072046778 P -44 0.789117185014 T -45 0.858454130588 E -46 0.87520537484 A -47 0.883657372857 E -48 0.879879080699 L -49 0.890451926348 Q -50 0.90012175021 D -51 0.903427137302 M -52 0.89951074293 I -53 0.890400668872 N -54 0.874598267703 E -55 0.843140377184 V -56 0.796325718603 D -57 0.761010670543 A -58 0.733016082879 D -59 0.735406367906 G -60 0.757965647934 N -61 0.807171854723 G -62 0.852371168461 T -63 0.884292104914 I -64 0.899590066319 D -65 0.908704712985 F -66 0.901693849586 P -67 0.895813082663 E -68 0.892969166117 F -69 0.899058214844 L -70 0.896416477285 T -71 0.883177889759 M -72 0.857185073452 M -73 0.820629819059 A -74 0.763870220746 R -75 0.723169964596 K -76 0.705954094811 M -77 0.69941458633 K -78 0.672404343718 D -79 0.617281022043 T -80 0.632680910181 D -81 0.691187074402 S -82 0.811259762121 E -83 0.864105430517 E -84 0.881702679969 E -85 0.876732986325 I -86 0.873762590988 R -87 0.879736345802 E -88 0.889665346702 A -89 0.901955772316 F -90 0.898819480765 R -91 0.886370032598 V -92 0.867466419497 F -93 0.846605862144 D -94 0.825567612295 K -95 0.769266404286 D -96 0.739787835607 G -97 0.74057292558 N -98 0.798213131248 G -99 0.853821618141 F -100 0.884371207596 I -101 0.890939876115 S -102 0.892853395819 A -103 0.88936287729 A -104 0.887753218895 E -105 0.886882777827 L -106 0.896175018837 R -107 0.900447516081 H -108 0.897949866427 V -109 0.880368591832 M -110 0.848363331856 T -111 0.785204762881 N -112 0.700833821367 L -113 0.640042668609 G -114 0.620467531481 E -115 0.645023729689 K -116 0.715231307713 L -117 0.792787712989 T -118 0.87242955695 D -119 0.889565531569 E -120 0.902783754596 E -121 0.90214926639 V -122 0.909222906079 D -123 0.900361968125 E -124 0.899476451962 M -125 0.893274066759 I -126 0.887290382025 R -127 0.849122517968 E -128 0.800127007692 A -129 0.774690161012 N -130 0.778034999246 I -131 0.792666897888 D -132 0.791159877207 G -133 0.801304508732 D -134 0.82564448094 G -135 0.861880679285 Q -136 0.883821142688 V -137 0.902116826349 N -138 0.914214680667 Y -139 0.9190128937 E -140 0.917131251913 E -141 0.914824077228 F -142 0.912768839999 V -143 0.892220567474 T -144 0.839272343171 M -145 0.751201914847 M -146 0.666281234959 T -147 0.601766720918 S -148 0.57696805487 K - -pH -6.30 diff --git a/train_model/shifts/R173_bmr1634.tab b/train_model/shifts/R173_bmr1634.tab deleted file mode 100644 index 659d894..0000000 --- a/train_model/shifts/R173_bmr1634.tab +++ /dev/null @@ -1,904 +0,0 @@ -DATA SEQUENCE ADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGFISAAELRHVMTNLGEKLTDEEVDEMIREANIDGDGQVNYEEFVTMMTSK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 A CA 51.840 -1 A HA 4.110 -1 A C 173.620 -2 D CA 54.740 -2 D HA 4.680 -2 D C 175.520 -2 D N 119.810 -3 Q H 8.370 -3 Q CA 55.640 -3 Q HA 4.410 -3 Q C 175.620 -3 Q N 119.310 -4 L H 8.230 -4 L CA 54.540 -4 L HA 4.720 -4 L C 177.720 -4 L N 122.810 -5 T H 8.750 -5 T CA 60.540 -5 T HA 4.530 -5 T C 175.220 -5 T N 112.410 -6 E H 8.990 -6 E CA 60.040 -6 E HA 4.030 -6 E C 179.520 -6 E N 119.610 -7 E H 8.230 -7 E CA 59.840 -7 E HA 4.150 -7 E C 178.420 -7 E N 119.010 -8 Q H 7.740 -8 Q CA 58.740 -8 Q HA 4.090 -8 Q C 179.520 -8 Q N 118.010 -9 I H 8.520 -9 I CA 66.240 -9 I HA 3.920 -9 I C 177.620 -9 I N 119.110 -10 A H 8.050 -10 A CA 55.440 -10 A HA 4.160 -10 A C 180.720 -10 A N 121.010 -11 E H 7.900 -11 E CA 59.840 -11 E HA 4.010 -11 E C 179.320 -11 E N 117.610 -12 F H 8.300 -12 F CA 62.740 -12 F HA 4.660 -12 F C 178.820 -12 F N 116.310 -13 K H 9.200 -13 K CA 59.740 -13 K HA 3.830 -13 K C 179.520 -13 K N 121.910 -14 E H 8.520 -14 E CA 59.540 -14 E HA 4.120 -14 E C 180.020 -14 E N 119.110 -15 A H 8.200 -15 A CA 55.540 -15 A HA 4.200 -15 A C 179.220 -15 A N 122.310 -16 F H 8.880 -16 F CA 61.840 -16 F HA 3.450 -16 F C 178.020 -16 F N 118.210 -17 S H 8.040 -17 S CA 61.640 -17 S HA 4.200 -17 S C 174.320 -17 S N 113.510 -18 L H 7.480 -18 L CA 56.840 -18 L HA 4.120 -18 L C 177.520 -18 L N 119.110 -19 F H 7.290 -19 F CA 59.040 -19 F HA 4.200 -19 F C 176.020 -19 F N 114.010 -20 D H 7.660 -20 D CA 51.940 -20 D HA 4.550 -20 D C 176.720 -20 D N 115.910 -21 K H 7.570 -21 K CA 57.940 -21 K HA 4.010 -21 K C 178.320 -21 K N 122.310 -22 D H 8.120 -22 D CA 52.740 -22 D HA 4.620 -22 D C 177.720 -22 D N 113.310 -23 G H 7.710 -23 G CA 47.140 -23 G HA2 3.940 -23 G C 175.320 -23 G HA3 3.810 -23 G N 108.710 -24 D H 8.520 -24 D CA 53.540 -24 D HA 4.550 -24 D C 177.320 -24 D N 120.510 -25 G H 10.630 -25 G CA 45.140 -25 G HA2 4.430 -25 G C 173.720 -25 G HA3 3.760 -25 G N 112.210 -26 T H 8.210 -26 T CA 59.340 -26 T HA 5.470 -26 T C 173.220 -26 T N 111.010 -27 I H 10.000 -27 I CA 60.940 -27 I HA 4.790 -27 I C 176.220 -27 I N 125.910 -28 T H 8.460 -28 T CA 59.240 -28 T HA 4.890 -28 T C 176.620 -28 T N 115.610 -29 T H 9.110 -29 T CA 66.240 -29 T HA 3.730 -29 T C 177.020 -29 T N 111.810 -30 K H 7.570 -30 K CA 59.040 -30 K HA 4.130 -30 K C 179.820 -30 K N 119.910 -31 E H 7.670 -31 E CA 59.340 -31 E HA 4.000 -31 E C 178.720 -31 E N 121.210 -32 L H 8.720 -32 L CA 58.040 -32 L HA 4.080 -32 L C 178.920 -32 L N 119.710 -33 G H 8.730 -33 G CA 48.440 -33 G HA2 3.940 -33 G C 174.920 -33 G HA3 3.500 -33 G N 105.010 -34 T H 7.900 -34 T CA 66.940 -34 T HA 3.970 -34 T C 177.020 -34 T N 117.210 -35 V H 7.620 -35 V CA 66.740 -35 V HA 3.590 -35 V C 177.920 -35 V N 121.810 -36 M H 8.520 -36 M CA 58.440 -36 M HA 4.100 -36 M C 179.120 -36 M N 115.910 -37 R H 8.600 -37 R CA 58.840 -37 R HA 4.830 -37 R C 181.420 -37 R N 117.710 -38 S H 8.050 -38 S CA 61.840 -38 S HA 4.320 -38 S C 174.920 -38 S N 118.710 -39 L H 7.370 -39 L CA 54.140 -39 L HA 4.390 -39 L C 177.520 -39 L N 118.110 -40 G H 7.850 -40 G CA 45.540 -40 G HA2 4.320 -40 G C 174.520 -40 G HA3 3.840 -40 G N 106.410 -41 Q H 7.990 -41 Q CA 54.140 -41 Q HA 4.500 -41 Q C 174.220 -41 Q N 117.810 -42 N H 8.690 -42 N CA 51.440 -42 N HA 5.210 -42 N C 171.920 -42 N N 115.510 -43 P CA 62.340 -43 P HA 4.850 -43 P C 177.620 -43 P N 135.710 -44 T H 8.860 -44 T CA 60.440 -44 T HA 4.470 -44 T C 175.220 -44 T N 112.410 -45 E H 8.790 -45 E CA 59.940 -45 E HA 4.010 -45 E C 178.820 -45 E N 119.610 -46 A H 8.230 -46 A CA 54.940 -46 A HA 4.130 -46 A C 180.220 -46 A N 120.210 -47 E H 7.680 -47 E CA 59.040 -47 E HA 4.100 -47 E C 179.720 -47 E N 117.910 -48 L H 8.220 -48 L CA 57.740 -48 L HA 4.240 -48 L C 178.620 -48 L N 119.010 -49 Q H 8.060 -49 Q CA 58.440 -49 Q HA 3.850 -49 Q C 178.220 -49 Q N 117.110 -50 D H 7.970 -50 D CA 57.540 -50 D HA 4.490 -50 D C 178.820 -50 D N 119.610 -51 M H 8.090 -51 M CA 59.940 -51 M HA 4.050 -51 M C 177.320 -51 M N 118.610 -52 I H 7.550 -52 I CA 63.640 -52 I HA 3.620 -52 I C 178.120 -52 I N 115.410 -53 N H 8.720 -53 N CA 55.940 -53 N HA 4.430 -53 N C 177.520 -53 N N 116.310 -54 E H 7.580 -54 E CA 58.140 -54 E HA 4.150 -54 E C 177.120 -54 E N 115.410 -55 V H 7.150 -55 V CA 61.340 -55 V HA 4.220 -55 V C 175.520 -55 V N 111.610 -56 D H 7.860 -56 D CA 53.540 -56 D HA 4.530 -56 D C 176.020 -56 D N 120.810 -57 A H 8.090 -57 A CA 54.240 -57 A HA 4.260 -57 A C 178.820 -57 A N 130.410 -58 D H 8.260 -58 D CA 52.640 -58 D HA 4.670 -58 D C 177.920 -58 D N 113.310 -59 G H 7.610 -59 G CA 47.240 -59 G HA2 3.980 -59 G C 175.220 -59 G HA3 3.830 -59 G N 107.910 -60 N H 8.210 -60 N CA 52.540 -60 N HA 4.650 -60 N C 176.820 -60 N N 118.210 -61 G H 10.600 -61 G CA 45.340 -61 G HA2 4.310 -61 G C 173.220 -61 G HA3 3.540 -61 G N 112.610 -62 T H 7.650 -62 T CA 59.240 -62 T HA 4.800 -62 T C 173.320 -62 T N 107.410 -63 I H 8.760 -63 I CA 58.940 -63 I HA 5.280 -63 I C 175.620 -63 I N 123.010 -64 D H 9.120 -64 D CA 52.040 -64 D HA 5.510 -64 D C 176.020 -64 D N 128.210 -65 F H 8.930 -65 F CA 62.940 -65 F HA 3.880 -65 F C 173.720 -65 F N 117.610 -66 P CA 66.840 -66 P HA 3.850 -66 P C 179.720 -66 P N 136.910 -67 E H 8.320 -67 E CA 58.940 -67 E HA 3.950 -67 E C 179.020 -67 E N 117.410 -68 F H 8.590 -68 F CA 61.240 -68 F HA 3.930 -68 F C 176.120 -68 F N 123.410 -69 L H 8.750 -69 L CA 57.540 -69 L HA 3.220 -69 L C 178.920 -69 L N 119.110 -70 T H 7.930 -70 T CA 66.540 -70 T HA 3.660 -70 T C 176.320 -70 T N 114.310 -71 M H 7.430 -71 M CA 58.940 -71 M HA 3.790 -71 M C 177.920 -71 M N 119.710 -72 M H 7.510 -72 M CA 54.240 -72 M HA 4.360 -72 M C 177.020 -72 M N 114.010 -73 A H 7.930 -73 A CA 52.140 -73 A HA 4.300 -73 A C 178.020 -73 A N 120.710 -74 R H 7.060 -74 R CA 56.540 -74 R HA 4.150 -74 R C 176.120 -74 R N 117.910 -75 K H 8.500 -75 K CA 56.040 -75 K HA 4.360 -75 K C 176.620 -75 K N 123.410 -76 M H 8.640 -76 M CA 54.840 -76 M HA 4.540 -76 M C 176.120 -76 M N 123.110 -77 K H 8.640 -77 K CA 57.540 -77 K HA 4.230 -77 K C 177.020 -77 K N 121.310 -78 D H 8.590 -78 D CA 55.740 -78 D HA 4.540 -78 D C 176.320 -78 D N 119.510 -79 T H 7.770 -79 T CA 62.740 -79 T HA 4.410 -79 T C 174.320 -79 T N 112.010 -80 D H 8.210 -80 D CA 54.440 -80 D HA 4.760 -80 D C 177.320 -80 D N 123.210 -81 S H 8.550 -81 S CA 61.440 -81 S HA 4.350 -81 S C 176.220 -81 S N 116.610 -82 E H 8.370 -82 E CA 59.440 -82 E HA 4.140 -82 E C 178.520 -82 E N 120.910 -83 E H 8.100 -83 E CA 59.240 -83 E HA 4.230 -83 E C 178.120 -83 E N 117.310 -84 E H 7.990 -84 E CA 59.140 -84 E HA 4.120 -84 E C 179.820 -84 E N 119.110 -85 I H 8.160 -85 I CA 66.340 -85 I HA 4.220 -85 I C 178.220 -85 I N 121.010 -86 R H 8.440 -86 R CA 60.240 -86 R HA 4.190 -86 R C 179.120 -86 R N 121.910 -87 E H 8.640 -87 E CA 59.140 -87 E HA 4.100 -87 E C 179.620 -87 E N 117.510 -88 A H 8.070 -88 A CA 55.540 -88 A HA 4.230 -88 A C 179.120 -88 A N 120.510 -89 F H 8.950 -89 F CA 62.440 -89 F HA 3.380 -89 F C 176.720 -89 F N 119.510 -90 R H 7.990 -90 R CA 58.640 -90 R HA 3.970 -90 R C 177.020 -90 R N 114.510 -91 V H 7.320 -91 V CA 65.540 -91 V HA 3.630 -91 V C 176.920 -91 V N 117.010 -92 F H 7.120 -92 F CA 60.840 -92 F HA 4.200 -92 F C 176.420 -92 F N 114.210 -93 D H 8.010 -93 D CA 51.740 -93 D HA 4.610 -93 D C 177.020 -93 D N 115.210 -94 K H 7.480 -94 K CA 59.140 -94 K HA 3.940 -94 K C 178.320 -94 K N 124.410 -95 D H 8.380 -95 D CA 53.040 -95 D HA 4.580 -95 D C 177.720 -95 D N 113.410 -96 G H 7.880 -96 G CA 47.140 -96 G HA2 3.910 -96 G C 175.120 -96 G HA3 3.910 -96 G N 108.710 -97 N H 8.430 -97 N CA 52.540 -97 N HA 4.670 -97 N C 175.920 -97 N N 119.110 -98 G H 10.710 -98 G CA 44.740 -98 G HA2 4.090 -98 G C 172.620 -98 G HA3 3.460 -98 G N 111.910 -99 F H 7.740 -99 F CA 55.740 -99 F HA 5.170 -99 F C 174.820 -99 F N 115.510 -100 I H 10.280 -100 I CA 61.240 -100 I HA 4.750 -100 I C 175.620 -100 I N 126.610 -101 S H 9.020 -101 S CA 55.640 -101 S HA 5.000 -101 S C 175.420 -101 S N 123.210 -102 A H 9.320 -102 A CA 55.840 -102 A HA 3.950 -102 A C 179.120 -102 A N 122.410 -103 A H 8.280 -103 A CA 55.040 -103 A HA 4.080 -103 A C 181.420 -103 A N 117.510 -104 E H 7.920 -104 E CA 59.240 -104 E HA 4.050 -104 E C 179.520 -104 E N 119.610 -105 L H 8.560 -105 L CA 58.140 -105 L HA 4.200 -105 L C 178.120 -105 L N 120.410 -106 R H 8.710 -106 R CA 59.940 -106 R HA 3.760 -106 R C 178.620 -106 R N 116.510 -107 H H 8.120 -107 H CA 60.140 -107 H HA 4.280 -107 H C 177.120 -107 H N 119.710 -108 V H 7.980 -108 V CA 66.640 -108 V HA 3.570 -108 V C 177.920 -108 V N 117.710 -109 M H 8.170 -109 M CA 59.440 -109 M HA 4.040 -109 M C 179.120 -109 M N 115.210 -110 T H 8.440 -110 T CA 66.340 -110 T HA 4.120 -110 T C 178.420 -110 T N 114.010 -111 N H 7.960 -111 N CA 55.840 -111 N HA 4.390 -111 N C 176.820 -111 N N 122.810 -112 L H 7.780 -112 L CA 55.940 -112 L HA 4.100 -112 L C 176.620 -112 L N 117.910 -113 G H 7.520 -113 G CA 44.840 -113 G HA2 4.330 -113 G C 175.020 -113 G HA3 3.650 -113 G N 103.010 -114 E H 8.080 -114 E CA 55.840 -114 E HA 4.410 -114 E C 175.320 -114 E N 120.810 -115 K H 8.470 -115 K CA 55.340 -115 K HA 4.430 -115 K C 175.320 -115 K N 124.010 -116 L H 8.120 -116 L CA 54.040 -116 L HA 4.860 -116 L C 177.120 -116 L N 124.510 -117 T H 8.710 -117 T CA 60.340 -117 T HA 4.530 -117 T C 175.420 -117 T N 112.110 -118 D H 8.870 -118 D CA 58.040 -118 D HA 4.270 -118 D C 178.620 -118 D N 120.410 -119 E H 8.740 -119 E CA 59.840 -119 E HA 4.130 -119 E C 179.020 -119 E N 118.610 -120 E H 7.670 -120 E CA 59.040 -120 E HA 4.010 -120 E C 179.620 -120 E N 119.510 -121 V H 7.860 -121 V CA 66.840 -121 V HA 3.470 -121 V C 177.420 -121 V N 120.210 -122 D H 8.020 -122 D CA 57.640 -122 D HA 4.380 -122 D C 179.020 -122 D N 119.110 -123 E H 8.070 -123 E CA 59.240 -123 E HA 4.010 -123 E C 178.720 -123 E N 118.510 -124 M H 7.710 -124 M CA 59.840 -124 M HA 4.320 -124 M C 180.120 -124 M N 118.710 -125 I H 8.180 -125 I CA 63.340 -125 I HA 3.890 -125 I C 177.520 -125 I N 120.010 -126 R H 8.420 -126 R CA 59.740 -126 R HA 4.110 -126 R C 179.020 -126 R N 117.210 -127 E H 8.040 -127 E CA 58.740 -127 E HA 4.040 -127 E C 177.020 -127 E N 116.110 -128 A H 7.200 -128 A CA 51.340 -128 A HA 4.380 -128 A C 177.420 -128 A N 116.710 -129 N H 7.980 -129 N CA 54.440 -129 N HA 4.530 -129 N C 175.620 -129 N N 117.510 -130 I H 8.270 -130 I CA 63.640 -130 I HA 3.910 -130 I C 177.820 -130 I N 127.410 -131 D H 8.410 -131 D CA 53.840 -131 D HA 4.530 -131 D C 178.320 -131 D N 116.010 -132 G H 7.650 -132 G CA 47.240 -132 G HA2 4.010 -132 G C 175.320 -132 G HA3 3.840 -132 G N 107.910 -133 D H 8.400 -133 D CA 53.540 -133 D HA 4.490 -133 D C 177.720 -133 D N 120.210 -134 G H 10.290 -134 G CA 45.640 -134 G HA2 4.090 -134 G C 172.720 -134 G HA3 3.460 -134 G N 111.910 -135 Q H 8.000 -135 Q CA 53.240 -135 Q HA 4.970 -135 Q C 175.020 -135 Q N 114.310 -136 V H 9.160 -136 V CA 61.640 -136 V HA 5.240 -136 V C 175.920 -136 V N 124.710 -137 N H 9.660 -137 N CA 50.840 -137 N HA 5.380 -137 N C 174.720 -137 N N 128.710 -138 Y H 8.290 -138 Y CA 62.240 -138 Y HA 3.290 -138 Y C 176.220 -138 Y N 117.710 -139 E H 8.070 -139 E CA 60.040 -139 E HA 3.640 -139 E C 180.420 -139 E N 118.210 -140 E H 8.880 -140 E CA 58.740 -140 E HA 3.830 -140 E C 179.120 -140 E N 120.210 -141 F H 8.460 -141 F CA 61.640 -141 F HA 3.530 -141 F C 176.320 -141 F N 123.110 -142 V H 8.780 -142 V CA 66.940 -142 V HA 3.030 -142 V C 179.320 -142 V N 118.710 -143 T H 8.030 -143 T CA 66.940 -143 T HA 3.650 -143 T C 175.820 -143 T N 117.610 -144 M H 7.380 -144 M CA 57.140 -144 M HA 4.150 -144 M C 177.420 -144 M N 118.610 -145 M H 7.500 -145 M CA 55.340 -145 M HA 3.910 -145 M C 177.320 -145 M N 112.110 -146 T H 7.550 -146 T CA 61.540 -146 T HA 4.390 -146 T C 174.620 -146 T N 107.210 -147 S H 7.560 -147 S CA 58.640 -147 S HA 4.470 -147 S C 173.620 -147 S N 117.710 -148 K H 8.090 -148 K CA 57.840 -148 K HA 4.150 -148 K C 181.420 -148 K N 127.810 - -S2 -1 0.474851007457 A -2 0.510320854372 D -3 0.56155463348 Q -4 0.663744934063 L -5 0.753605300936 T -6 0.865161618972 E -7 0.89161053138 E -8 0.900372475015 Q -9 0.899639370899 I -10 0.903641220885 A -11 0.907554647884 E -12 0.910711044674 F -13 0.906661481418 K -14 0.906576642184 E -15 0.897401676416 A -16 0.889293315151 F -17 0.849375808315 S -18 0.82203276444 L -19 0.80348217103 F -20 0.806774493725 D -21 0.798470199308 K -22 0.780713525415 D -23 0.770250722826 G -24 0.791406678677 D -25 0.826085652069 G -26 0.86410024577 T -27 0.878347141772 I -28 0.890344068128 T -29 0.899307006556 T -30 0.897119909282 K -31 0.885619003013 E -32 0.876666625338 L -33 0.880993186074 G -34 0.896542755726 T -35 0.907945868536 V -36 0.9087420104 M -37 0.893033626091 R -38 0.836415384688 S -39 0.789362937908 L -40 0.747422043343 G -41 0.752606727272 Q -42 0.746548273558 N -43 0.778808591153 P -44 0.805121401287 T -45 0.86210477532 E -46 0.873716557136 A -47 0.879530767835 E -48 0.875400107921 L -49 0.886675402143 Q -50 0.896603757596 D -51 0.899440184126 M -52 0.893815220767 I -53 0.878445062547 N -54 0.85029095169 E -55 0.813177071812 V -56 0.778611961238 D -57 0.75844790336 A -58 0.737528882077 D -59 0.740876689567 G -60 0.764871117051 N -61 0.820759404349 G -62 0.866594694399 T -63 0.896652687199 I -64 0.909249854727 D -65 0.917705733893 F -66 0.911703901433 P -67 0.906668427061 E -68 0.901972590567 F -69 0.907627218731 L -70 0.903954407865 T -71 0.878075102736 M -72 0.805229992567 M -73 0.681286665319 A -74 0.580590356383 R -75 0.506930673497 K -76 0.541991671241 M -77 0.594413530812 K -78 0.694847922811 D -79 0.707739360304 T -80 0.756889114649 D -81 0.795713532071 S -82 0.855109734575 E -83 0.875883889639 E -84 0.888205490265 E -85 0.891314713693 I -86 0.892289360495 R -87 0.897525556494 E -88 0.897440725189 A -89 0.901350013564 F -90 0.893462364856 R -91 0.886220830991 V -92 0.876446921854 F -93 0.859018684002 D -94 0.834218874253 K -95 0.766305887341 D -96 0.735805734887 G -97 0.738197726444 N -98 0.798983010377 G -99 0.851488647434 F -100 0.878607294475 I -101 0.889863379128 S -102 0.893727006608 A -103 0.889190583089 A -104 0.885420778738 E -105 0.885840178719 L -106 0.90002690458 R -107 0.912432038653 H -108 0.92003527281 V -109 0.917125036294 M -110 0.898046926102 T -111 0.86239610148 N -112 0.801489501601 L -113 0.75166285473 G -114 0.708815080988 E -115 0.711547129038 K -116 0.754310570755 L -117 0.824531085206 T -118 0.887671472419 D -119 0.904130271442 E -120 0.914904666765 E -121 0.91412218142 V -122 0.917606265259 D -123 0.903822037266 E -124 0.89458304319 M -125 0.878819279369 I -126 0.875898754371 R -127 0.845940784591 E -128 0.816501528537 A -129 0.796945227729 N -130 0.803410172756 I -131 0.80770501848 D -132 0.797984396244 G -133 0.803644986471 D -134 0.826839296176 G -135 0.866354723721 Q -136 0.88955371466 V -137 0.909197950753 N -138 0.920614005098 Y -139 0.926905637979 E -140 0.927995030098 E -141 0.92792718766 F -142 0.92386671432 V -143 0.90732020923 T -144 0.866752284965 M -145 0.810928337074 M -146 0.767640931069 T -147 0.734267515042 S -148 0.726342394264 K - -pH -6.80 diff --git a/train_model/shifts/R174_bmr5071.tab b/train_model/shifts/R174_bmr5071.tab deleted file mode 100644 index 678471f..0000000 --- a/train_model/shifts/R174_bmr5071.tab +++ /dev/null @@ -1,678 +0,0 @@ -DATA SEQUENCE EDAKGKSEEELANCFRIFDKNADGFIDIEELGEILRATGEHVIEEDIEDLMKDSDKNNDGRIDFDEFLKMMEGVQ - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -88 E N 119.680 -88 E H 8.530 -88 E CA 56.520 -88 E HA 4.370 -88 E CB 30.370 -88 E HB2 2.090 -88 E HB3 1.960 -88 E CG 36.090 -88 E HG2 2.290 -89 D N 120.910 -89 D H 8.430 -89 D CA 54.350 -89 D HA 4.570 -89 D CB 41.260 -89 D HB2 2.700 -89 D HB3 2.620 -90 A N 123.710 -90 A H 8.230 -90 A CA 52.610 -90 A HA 4.330 -90 A HB 1.390 -91 K N 119.630 -91 K H 8.280 -91 K CA 56.270 -91 K HA 4.330 -91 K CB 33.300 -91 K HB2 1.850 -91 K HB3 1.770 -91 K CG 24.670 -91 K HG2 1.460 -91 K CD 28.990 -91 K HD2 1.700 -91 K CE 42.240 -91 K HE2 3.020 -92 G N 108.410 -92 G H 8.220 -92 G CA 44.550 -92 G HA2 4.010 -93 K N 120.330 -93 K H 8.880 -93 K CA 55.820 -93 K HA 4.450 -93 K CB 33.820 -93 K HB2 1.820 -93 K CG 25.590 -93 K HG2 1.570 -93 K HG3 1.530 -93 K CD 28.920 -93 K HD2 1.650 -93 K CE 42.710 -93 K HE2 3.020 -94 S N 116.500 -94 S H 8.880 -94 S CA 57.720 -94 S HA 4.480 -94 S CB 65.250 -94 S HB2 4.420 -94 S HB3 4.090 -95 E N 121.030 -95 E H 9.000 -95 E CA 60.560 -95 E HA 3.950 -95 E CB 29.330 -95 E HB2 2.170 -95 E HB3 2.100 -95 E CG 37.020 -95 E HG2 2.500 -95 E HG3 2.380 -96 E N 117.740 -96 E H 8.530 -96 E CA 59.640 -96 E HA 4.100 -96 E CB 29.440 -96 E HB2 2.130 -96 E HB3 1.990 -96 E CG 36.540 -96 E HG2 2.330 -97 E N 119.500 -97 E H 7.880 -97 E CA 59.440 -97 E HA 4.180 -97 E CB 30.080 -97 E HB2 2.340 -97 E HB3 2.060 -97 E CG 37.290 -97 E HG2 2.450 -98 L N 119.290 -98 L H 8.760 -98 L CA 58.410 -98 L HA 4.330 -98 L CB 41.190 -98 L HB2 2.200 -98 L HB3 1.570 -98 L CG 27.310 -98 L HG 1.860 -98 L CD1 23.060 -98 L HD1 0.890 -98 L CD2 26.650 -98 L HD2 0.790 -99 A N 123.520 -99 A H 9.040 -99 A CA 55.810 -99 A HA 4.130 -99 A CB 17.410 -99 A HB 1.450 -100 N N 116.960 -100 N H 7.650 -100 N CA 55.910 -100 N HA 4.560 -100 N CB 38.200 -100 N HB3 3.080 -100 N HB2 2.790 -101 C N 116.090 -101 C H 7.890 -101 C CA 63.230 -101 C HA 3.670 -101 C CB 26.310 -101 C HB3 3.420 -101 C HB2 2.350 -102 F N 119.050 -102 F H 8.640 -102 F CA 62.340 -102 F HA 3.130 -102 F CB 39.540 -102 F HB2 3.000 -102 F HB3 2.790 -103 R N 113.630 -103 R H 7.480 -103 R CA 58.850 -103 R HA 3.970 -103 R CB 29.860 -103 R HB2 2.020 -103 R HB3 1.880 -103 R CG 27.400 -103 R HG2 1.730 -103 R HG3 1.620 -103 R CD 43.250 -103 R HD2 3.240 -103 R HD3 3.170 -104 I N 116.160 -104 I H 7.060 -104 I CA 61.780 -104 I HA 3.760 -104 I CB 36.550 -104 I HB 1.870 -104 I CG1 27.860 -104 I HG12 1.470 -104 I HG13 1.380 -104 I CD1 11.300 -104 I HD1 0.710 -104 I CG2 17.720 -104 I HG2 0.780 -105 F N 117.010 -105 F H 7.160 -105 F CA 56.400 -105 F HA 4.470 -105 F CB 38.990 -105 F HB2 2.810 -105 F HB3 2.660 -106 D N 115.640 -106 D H 7.740 -106 D CA 52.020 -106 D HA 4.380 -106 D CB 38.310 -106 D HB2 2.440 -106 D HB3 1.490 -107 K N 125.160 -107 K H 7.410 -107 K CA 59.150 -107 K HA 3.960 -107 K CB 33.050 -107 K HB2 1.910 -107 K CG 24.620 -107 K HG2 1.640 -107 K HG3 1.520 -107 K CD 28.950 -107 K HD2 1.780 -107 K CE 41.710 -107 K HE2 3.050 -108 N N 112.140 -108 N H 7.960 -108 N CA 51.660 -108 N HA 4.700 -108 N CB 37.000 -108 N HB2 3.320 -108 N HB3 2.860 -109 A N 120.700 -109 A H 7.890 -109 A CA 53.260 -109 A HA 4.050 -109 A HB 1.380 -110 D N 117.380 -110 D H 8.510 -110 D CA 53.240 -110 D HA 4.680 -110 D CB 40.910 -110 D HB2 3.220 -110 D HB3 2.480 -111 G N 111.230 -111 G H 10.480 -111 G CA 44.800 -111 G HA2 4.000 -111 G HA3 3.420 -112 F N 114.670 -112 F H 8.050 -112 F CA 55.730 -112 F HA 5.530 -112 F CB 43.940 -112 F HB3 2.800 -112 F HB2 2.680 -113 I N 124.310 -113 I H 10.030 -113 I CA 60.750 -113 I HA 4.870 -113 I CB 39.330 -113 I HB 1.860 -113 I CG1 26.580 -113 I HG12 1.190 -113 I HG13 0.240 -113 I CD1 15.710 -113 I HD1 0.510 -113 I CG2 17.700 -113 I HG2 0.850 -114 D N 127.800 -114 D H 9.030 -114 D CA 52.230 -114 D HA 4.970 -114 D CB 41.990 -114 D HB3 3.480 -114 D HB2 2.480 -115 I N 116.450 -115 I H 8.900 -115 I CA 64.000 -115 I HA 3.940 -115 I CB 38.650 -115 I HB 1.960 -115 I CG1 30.430 -115 I HG12 1.440 -115 I CD1 14.660 -115 I HD1 0.920 -115 I CG2 17.730 -115 I HG2 1.000 -116 E N 125.180 -116 E H 8.030 -116 E CA 59.470 -116 E HA 4.130 -116 E CB 29.010 -116 E HB2 2.190 -116 E CG 36.640 -116 E HG2 2.310 -116 E HG3 2.250 -117 E N 121.630 -117 E H 8.880 -117 E CA 59.070 -117 E HA 3.980 -117 E HB2 2.420 -117 E HB3 2.090 -117 E CG 37.280 -117 E HG2 2.830 -117 E HG3 2.250 -118 L N 118.150 -118 L H 8.790 -118 L CA 57.820 -118 L HA 3.900 -118 L CB 42.440 -118 L HB2 1.830 -118 L HB3 1.440 -118 L CG 26.710 -118 L HG 1.570 -118 L CD1 26.350 -118 L HD1 0.880 -118 L CD2 23.290 -118 L HD2 0.810 -119 G N 102.930 -119 G H 8.130 -119 G CA 47.820 -119 G HA2 4.060 -119 G HA3 3.640 -120 E N 119.810 -120 E H 7.960 -120 E CA 59.550 -120 E HA 3.990 -120 E CB 29.630 -120 E HB2 2.200 -120 E HB3 2.100 -120 E CG 36.540 -120 E HG2 2.420 -120 E HG3 2.290 -121 I N 118.140 -121 I H 7.900 -121 I CA 64.070 -121 I HA 3.770 -121 I CB 38.350 -121 I HB 1.770 -121 I CG1 28.120 -121 I HG12 1.660 -121 I HG13 1.080 -121 I CD1 13.650 -121 I HD1 0.490 -121 I CG2 18.510 -121 I HG2 0.580 -122 L N 115.560 -122 L H 7.850 -122 L CA 57.440 -122 L HA 4.010 -122 L CB 41.820 -122 L HB3 1.840 -122 L HB2 1.340 -122 L CG 27.810 -122 L HG 1.750 -122 L CD1 26.350 -122 L HD1 0.810 -122 L CD2 24.100 -122 L HD2 0.780 -123 R N 118.030 -123 R H 8.460 -123 R CA 59.280 -123 R HA 4.150 -123 R CB 29.990 -123 R HB2 1.900 -123 R CG 29.520 -123 R HG2 1.560 -123 R HG3 1.840 -123 R CD 43.370 -123 R HD2 3.240 -123 R HD3 3.130 -124 A N 121.090 -124 A H 7.700 -124 A CA 53.770 -124 A HA 4.350 -124 A HB 1.620 -125 T N 106.270 -125 T H 7.490 -125 T CA 63.150 -125 T HA 4.210 -125 T CB 71.010 -125 T HB 4.350 -125 T CG2 21.520 -125 T HG2 1.400 -126 G H 7.860 -126 G CA 45.420 -126 G HA2 4.240 -126 G HA3 3.850 -127 E N 118.690 -127 E H 7.800 -127 E CA 55.520 -127 E HA 4.290 -127 E CB 30.450 -127 E HB2 2.050 -127 E HB3 1.780 -127 E CG 36.470 -127 E HG2 2.200 -128 H CA 56.470 -128 H HA 4.620 -128 H CB 28.660 -128 H HB2 3.150 -128 H HB3 3.060 -129 V N 123.790 -129 V H 7.810 -129 V CA 60.960 -129 V HA 4.320 -129 V CB 34.340 -129 V HB 1.910 -129 V CG1 22.280 -129 V HG1 0.850 -129 V CG2 20.620 -129 V HG2 0.750 -130 I N 120.050 -130 I H 8.710 -130 I CA 59.690 -130 I HA 4.710 -130 I CB 40.570 -130 I HB 2.230 -130 I CG1 26.380 -130 I HG12 1.300 -130 I HG13 1.190 -130 I CD1 13.620 -130 I HD1 0.930 -130 I CG2 17.840 -130 I HG2 0.890 -131 E N 123.160 -131 E H 8.990 -131 E CA 60.880 -131 E HA 3.860 -131 E CB 28.990 -131 E HB2 2.080 -131 E HB3 2.050 -131 E CG 36.380 -131 E HG2 2.370 -132 E N 116.680 -132 E H 9.400 -132 E CA 60.300 -132 E HA 4.040 -132 E CB 29.320 -132 E HB2 1.970 -132 E CG 37.110 -132 E HG2 2.410 -132 E HG3 2.310 -133 D N 117.870 -133 D H 7.550 -133 D CA 57.390 -133 D HA 4.470 -133 D CB 41.870 -133 D HB3 3.160 -133 D HB2 2.460 -134 I N 120.200 -134 I H 7.180 -134 I CA 64.990 -134 I HA 3.370 -134 I CB 38.020 -134 I HB 2.070 -134 I CG1 29.220 -134 I HG12 1.610 -134 I HG13 0.890 -134 I CD1 13.700 -134 I HD1 0.830 -134 I CG2 18.030 -134 I HG2 0.870 -135 E N 117.350 -135 E H 8.240 -135 E CA 59.610 -135 E HA 3.860 -135 E CB 29.640 -135 E HB2 2.030 -135 E CG 36.330 -135 E HG2 2.380 -135 E HG3 2.210 -136 D N 117.160 -136 D H 7.960 -136 D CA 58.040 -136 D HA 4.350 -136 D CB 43.110 -136 D HB3 2.840 -136 D HB2 2.630 -137 L N 118.530 -137 L H 7.620 -137 L CA 58.150 -137 L HA 3.960 -137 L CB 42.060 -137 L HB2 1.780 -137 L CG 27.120 -137 L HG 1.580 -137 L CD1 24.570 -137 L HD1 0.940 -137 L CD2 26.570 -137 L HD2 0.890 -138 M N 119.320 -138 M H 8.400 -138 M CA 58.040 -138 M HA 4.340 -138 M CB 30.870 -138 M HB2 2.240 -138 M HB3 1.850 -138 M CG 31.830 -138 M HG2 2.610 -138 M HG3 2.400 -138 M CE 16.990 -138 M HE 1.970 -139 K N 117.780 -139 K H 8.520 -139 K CA 59.390 -139 K HA 4.080 -139 K CB 32.080 -139 K HB2 1.940 -139 K CG 25.430 -139 K HG2 1.610 -139 K HG3 1.480 -139 K CD 29.050 -139 K HD2 1.720 -139 K CE 41.970 -139 K HE2 3.000 -140 D N 114.170 -140 D H 8.120 -140 D CA 57.210 -140 D HA 4.370 -140 D CB 43.460 -140 D HB3 2.650 -140 D HB2 2.380 -141 S N 108.830 -141 S H 7.370 -141 S CA 59.530 -141 S HA 4.470 -141 S CB 65.060 -141 S HB2 4.050 -141 S HB3 3.850 -142 D N 120.490 -142 D H 8.240 -142 D CA 53.350 -142 D HA 4.560 -142 D CB 39.980 -142 D HB2 2.940 -142 D HB3 2.520 -143 K N 123.640 -143 K H 7.880 -143 K CA 56.340 -143 K HA 4.280 -143 K CB 32.220 -143 K HB2 1.960 -143 K CG 24.130 -143 K HG2 1.610 -143 K HG3 1.550 -143 K CD 27.710 -143 K HD2 1.630 -143 K CE 42.460 -143 K HE2 3.030 -144 N N 113.470 -144 N H 8.110 -144 N CA 51.730 -144 N HA 4.870 -144 N CB 37.170 -144 N HB2 3.320 -144 N HB3 2.850 -145 N N 114.430 -145 N H 7.750 -145 N CA 55.010 -145 N HA 4.490 -145 N HB2 3.080 -145 N HB3 2.680 -146 D N 117.090 -146 D H 8.530 -146 D CA 52.930 -146 D HA 4.730 -146 D CB 40.850 -146 D HB2 2.990 -146 D HB3 2.410 -147 G N 112.030 -147 G H 10.340 -147 G CA 45.820 -147 G HA2 4.040 -147 G HA3 3.500 -148 R N 115.050 -148 R H 7.770 -148 R CA 54.030 -148 R HA 4.880 -148 R CB 34.360 -148 R HB2 1.610 -148 R HB3 1.500 -148 R CG 25.840 -148 R HG2 1.250 -148 R CD 43.080 -148 R HD2 2.460 -148 R HD3 2.140 -149 I N 124.710 -149 I H 9.320 -149 I CA 60.470 -149 I HA 5.190 -149 I CB 40.560 -149 I HB 2.130 -149 I CG1 28.420 -149 I HG12 1.800 -149 I HG13 0.830 -149 I CD1 14.300 -149 I HD1 0.950 -149 I CG2 18.510 -149 I HG2 1.350 -150 D N 127.410 -150 D H 9.260 -150 D CA 52.410 -150 D HA 5.330 -150 D CB 42.020 -150 D HB3 3.250 -150 D HB2 2.930 -151 F N 117.570 -151 F H 8.750 -151 F CA 61.780 -151 F HA 3.610 -151 F CB 38.420 -151 F HB2 2.560 -151 F HB3 2.250 -152 D N 117.590 -152 D H 7.820 -152 D CA 58.010 -152 D HA 4.130 -152 D CB 40.940 -152 D HB3 2.730 -152 D HB2 2.620 -153 E N 119.030 -153 E H 8.840 -153 E CA 58.540 -153 E HA 3.990 -153 E CB 29.980 -153 E HB2 2.670 -153 E HB3 2.200 -153 E CG 37.390 -153 E HG2 3.020 -153 E HG3 2.270 -154 F N 124.760 -154 F H 9.250 -154 F CA 61.020 -154 F HA 4.160 -154 F CB 40.050 -154 F HB2 3.370 -154 F HB3 3.330 -155 L N 118.160 -155 L H 8.240 -155 L CA 58.170 -155 L HA 3.560 -155 L CB 41.420 -155 L HB3 1.760 -155 L HB2 1.200 -155 L CG 25.720 -155 L HG 0.990 -155 L CD1 24.090 -155 L HD1 0.680 -155 L CD2 25.700 -155 L HD2 0.630 -156 K N 115.550 -156 K H 7.140 -156 K CA 58.430 -156 K HA 4.040 -156 K CB 31.990 -156 K HB2 1.880 -156 K HB3 1.840 -156 K CG 25.050 -156 K HG2 1.550 -156 K HG3 1.490 -156 K CD 28.550 -156 K HD2 1.660 -156 K CE 42.140 -156 K HE2 2.980 -157 M N 119.180 -157 M H 8.520 -157 M CA 58.280 -157 M HA 4.250 -157 M CB 32.860 -157 M HB2 2.320 -157 M HB3 2.240 -157 M CG 31.780 -157 M HG2 3.100 -157 M HG3 2.370 -157 M CE 17.920 -157 M HE 2.020 -158 M N 112.020 -158 M H 7.280 -158 M CA 53.500 -158 M HA 4.490 -158 M HB2 2.080 -158 M HB3 1.630 -158 M CE 17.920 -158 M HE 2.160 -159 E N 123.140 -159 E H 7.200 -159 E CA 58.420 -159 E HA 4.070 -159 E CB 29.440 -159 E HB2 2.130 -159 E HB3 2.000 -159 E CG 36.080 -159 E HG2 2.390 -159 E HG3 2.210 -160 G N 113.050 -160 G H 8.890 -160 G CA 45.820 -160 G HA2 4.050 -160 G HA3 3.720 -161 V H 7.540 -161 V HA 3.910 -161 V HB 2.010 -161 V CG1 22.690 -161 V HG1 0.910 -161 V CG2 21.510 -161 V HG2 0.920 -162 Q H 7.880 -162 Q HA 4.210 -162 Q HB2 2.100 -162 Q HB3 1.890 -162 Q CG 34.290 -162 Q HG2 2.280 - -S2 - -pH -6.80 diff --git a/train_model/shifts/R175_bmr5738.tab b/train_model/shifts/R175_bmr5738.tab deleted file mode 100644 index 128ecb4..0000000 --- a/train_model/shifts/R175_bmr5738.tab +++ /dev/null @@ -1,798 +0,0 @@ -DATA SEQUENCE SMTDQQAEARAFLSEEMIAEFKAAFDMFDADGGGDISTKELGTVMRMLGQNPTKCELDAIICEVDEDGSGTIDFEEFLVMMVRQMKEDA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -2 S CA 58.340 -2 S HA 4.520 -2 S CB 63.900 -2 S HB2 3.870 -3 M N 121.410 -3 M H 8.470 -3 M CA 55.970 -3 M HA 4.630 -3 M CB 33.860 -3 M HB2 2.170 -3 M CG 31.780 -3 M HG2 2.570 -3 M CE 16.800 -3 M HE 2.070 -4 T N 113.730 -4 T H 8.000 -4 T CA 61.220 -4 T HA 4.440 -4 T CB 70.200 -4 T HB 4.630 -4 T CG2 21.480 -4 T HG2 1.180 -5 D N 120.870 -5 D H 8.690 -5 D CA 57.260 -5 D HA 4.450 -5 D CB 40.160 -5 D HB3 2.740 -5 D HB2 2.620 -6 Q N 118.670 -6 Q H 8.860 -6 Q CA 58.990 -6 Q HA 4.080 -6 Q CB 29.210 -6 Q HB3 2.170 -6 Q HB2 2.070 -6 Q CG 36.750 -6 Q HG3 2.510 -6 Q HG2 2.350 -7 Q N 120.930 -7 Q H 7.810 -7 Q CA 58.140 -7 Q HA 3.910 -7 Q CB 27.250 -7 Q HB3 2.180 -7 Q HB2 2.050 -7 Q HG2 2.450 -8 A N 122.340 -8 A H 8.480 -8 A CA 54.890 -8 A HA 4.140 -8 A CB 17.990 -8 A HB 1.480 -9 E N 118.290 -9 E H 8.110 -9 E CA 58.960 -9 E HA 4.060 -9 E CB 29.600 -9 E HB2 2.060 -9 E CG 36.450 -9 E HG3 2.380 -9 E HG2 2.190 -10 A N 122.430 -10 A H 7.890 -10 A CA 55.480 -10 A HA 4.080 -10 A CB 18.190 -10 A HB 1.380 -11 R N 114.220 -11 R H 7.910 -11 R CA 59.520 -11 R HA 3.850 -11 R CB 30.360 -11 R HB2 1.830 -11 R CG 29.750 -11 R HG3 1.790 -11 R HG2 1.520 -11 R CD 43.130 -11 R HD2 3.130 -12 A N 118.040 -12 A H 7.700 -12 A CA 53.700 -12 A HA 4.220 -12 A CB 18.390 -12 A HB 1.470 -13 F N 117.250 -13 F H 7.680 -13 F CA 59.290 -13 F HA 4.360 -13 F CB 40.840 -13 F HB3 3.290 -13 F HB2 3.200 -14 L N 116.800 -14 L H 7.320 -14 L CA 53.590 -14 L HA 4.490 -14 L CB 45.260 -14 L HB3 1.930 -14 L HB2 1.540 -14 L CG 26.440 -14 L HG 2.090 -14 L CD1 24.470 -14 L HD1 1.110 -14 L CD2 28.240 -14 L HD2 0.890 -15 S N 114.600 -15 S H 7.880 -15 S CA 56.340 -15 S HA 4.590 -15 S CB 65.310 -15 S HB3 4.430 -15 S HB2 4.040 -16 E N 120.810 -16 E H 9.060 -16 E CA 60.110 -16 E HA 3.990 -16 E CB 29.330 -16 E HB2 2.070 -16 E CG 36.550 -16 E HG3 2.430 -16 E HG2 2.360 -17 E N 118.770 -17 E H 8.890 -17 E CA 59.970 -17 E HA 4.110 -17 E CB 29.020 -17 E HB3 2.080 -17 E HB2 1.960 -17 E CG 36.810 -17 E HG3 2.370 -17 E HG2 2.300 -18 M N 119.150 -18 M H 7.770 -18 M CA 58.200 -18 M HA 4.130 -18 M CB 33.070 -18 M HB3 2.210 -18 M HB2 1.910 -18 M CG 33.070 -18 M HG3 2.560 -18 M HG2 2.440 -18 M CE 17.600 -18 M HE 1.990 -19 I N 119.460 -19 I H 8.350 -19 I CA 66.950 -19 I HA 3.790 -19 I CB 37.650 -19 I HB 2.040 -19 I CG1 31.210 -19 I HG13 1.940 -19 I HG12 1.030 -19 I CD1 13.580 -19 I HD1 0.940 -19 I CG2 17.520 -19 I HG2 1.210 -20 A N 119.890 -20 A H 7.880 -20 A CA 55.280 -20 A HA 4.220 -20 A CB 17.780 -20 A HB 1.540 -21 E N 119.990 -21 E H 7.810 -21 E CA 59.700 -21 E HA 4.140 -21 E CB 29.330 -21 E HB3 2.080 -21 E HB2 1.980 -21 E CG 36.230 -21 E HG3 2.470 -21 E HG2 2.200 -22 F N 118.110 -22 F H 8.760 -22 F CA 60.090 -22 F HA 4.860 -22 F CB 37.930 -22 F HB2 3.480 -23 K N 123.100 -23 K H 9.260 -23 K CA 58.290 -23 K HA 3.900 -23 K CB 31.180 -23 K HB3 1.990 -23 K HB2 1.650 -23 K CG 24.070 -23 K HG2 1.070 -23 K CD 26.630 -23 K HD3 1.370 -23 K HD2 0.150 -23 K CE 42.150 -23 K HE3 2.580 -23 K HE2 2.630 -24 A N 120.370 -24 A H 7.660 -24 A CA 54.900 -24 A HA 4.210 -24 A CB 17.690 -24 A HB 1.530 -25 A N 119.300 -25 A H 7.740 -25 A CA 55.050 -25 A HA 4.020 -25 A CB 18.390 -25 A HB 1.710 -26 F N 119.580 -26 F H 9.030 -26 F CA 62.280 -26 F HA 3.170 -26 F CB 39.710 -26 F HB3 3.170 -26 F HB2 2.660 -27 D N 116.880 -27 D H 8.540 -27 D CA 56.970 -27 D HA 4.190 -27 D CB 39.860 -27 D HB3 2.670 -27 D HB2 2.640 -28 M N 116.850 -28 M H 7.350 -28 M CA 57.930 -28 M HA 4.070 -28 M CB 32.180 -28 M HB3 2.160 -28 M HB2 2.070 -28 M CG 32.080 -28 M HG3 2.650 -28 M HG2 2.400 -28 M CE 17.150 -28 M HE 1.970 -29 F N 116.910 -29 F H 7.740 -29 F CA 58.570 -29 F HA 4.220 -29 F CB 39.460 -29 F HB3 2.950 -29 F HB2 2.670 -30 D N 117.540 -30 D H 7.940 -30 D CA 52.190 -30 D HA 4.470 -30 D CB 38.650 -30 D HB3 2.460 -30 D HB2 1.440 -31 A N 128.130 -31 A H 7.620 -31 A CA 54.900 -31 A HA 4.050 -31 A CB 19.440 -31 A HB 1.520 -32 D N 112.110 -32 D H 8.140 -32 D CA 52.720 -32 D HA 4.600 -32 D HB3 3.110 -32 D HB2 2.740 -33 G N 109.510 -33 G H 8.020 -33 G CA 46.810 -33 G HA2 3.830 -34 G N 107.250 -34 G H 8.120 -34 G CA 46.340 -34 G HA3 3.980 -34 G HA2 4.090 -35 G N 111.590 -35 G H 10.700 -35 G CA 45.010 -35 G HA3 3.660 -35 G HA2 4.480 -36 D N 114.100 -36 D H 7.750 -36 D CA 52.580 -36 D HA 5.140 -36 D CB 41.130 -36 D HB3 3.040 -36 D HB2 2.250 -37 I N 123.710 -37 I H 9.600 -37 I CA 60.020 -37 I HA 4.940 -37 I CB 39.530 -37 I HB 1.830 -37 I CG1 26.980 -37 I HG13 1.210 -37 I HG12 0.360 -37 I CD1 14.700 -37 I HD1 0.390 -37 I CG2 17.770 -37 I HG2 0.970 -38 S N 121.890 -38 S H 8.660 -38 S CA 55.880 -38 S HA 4.790 -38 S CB 66.450 -38 S HB3 4.500 -38 S HB2 4.020 -39 T N 113.680 -39 T H 9.170 -39 T CA 67.260 -39 T HA 3.770 -39 T CB 68.120 -39 T HB 4.170 -39 T CG2 23.170 -39 T HG2 1.320 -40 K N 120.320 -40 K H 7.890 -40 K CA 59.350 -40 K HA 4.120 -40 K CB 32.660 -40 K HB3 1.900 -40 K HB2 1.770 -40 K CG 24.870 -40 K HG3 1.520 -40 K HG2 1.400 -40 K CD 29.330 -40 K HD2 1.690 -40 K CE 42.070 -40 K HE2 3.010 -41 E N 120.190 -41 E H 7.720 -41 E CA 58.760 -41 E HA 4.110 -41 E CB 29.680 -41 E HB2 2.450 -41 E CG 37.490 -41 E HG2 2.520 -42 L N 120.420 -42 L H 8.730 -42 L CA 57.670 -42 L HA 4.040 -42 L HB3 1.920 -42 L HB2 1.480 -42 L CG 26.320 -42 L HG 1.590 -42 L CD1 23.040 -42 L HD1 0.860 -42 L CD2 26.380 -42 L HD2 0.840 -43 G N 105.410 -43 G H 8.650 -43 G CA 48.130 -43 G HA3 3.560 -43 G HA2 4.000 -44 T N 117.540 -44 T H 7.900 -44 T CA 66.960 -44 T HA 3.900 -44 T CB 68.820 -44 T HB 4.330 -44 T CG2 21.730 -44 T HG2 1.270 -45 V N 120.570 -45 V H 7.360 -45 V CA 66.460 -45 V HA 3.480 -45 V CB 31.430 -45 V HB 1.920 -45 V CG2 22.670 -45 V HG2 0.620 -45 V CG1 20.840 -45 V HG1 0.360 -46 M N 115.700 -46 M H 8.210 -46 M CA 59.410 -46 M HA 3.920 -46 M CB 31.710 -46 M HB3 2.070 -46 M HB2 1.790 -46 M CG 33.530 -46 M HG3 2.610 -46 M HG2 2.480 -46 M CE 17.320 -46 M HE 1.930 -47 R N 118.110 -47 R H 8.260 -47 R CA 59.120 -47 R HA 4.720 -47 R CB 30.080 -47 R HB3 1.970 -47 R HB2 1.910 -47 R CG 28.780 -47 R HG3 1.900 -47 R HG2 1.800 -47 R CD 43.450 -47 R HD3 3.310 -47 R HD2 3.190 -48 M N 121.520 -48 M H 7.970 -48 M CA 58.510 -48 M HA 4.240 -48 M CB 32.200 -48 M HB3 2.350 -48 M HB2 2.240 -48 M CG 32.190 -48 M HG3 2.790 -48 M HG2 2.640 -48 M CE 17.150 -48 M HE 2.080 -49 L N 116.320 -49 L H 7.490 -49 L CA 54.530 -49 L HA 4.370 -49 L HB3 1.880 -49 L HB2 1.830 -49 L CG 26.330 -49 L HG 1.880 -49 L CD1 22.910 -49 L HD1 0.830 -49 L CD2 26.130 -49 L HD2 0.780 -50 G N 106.150 -50 G H 7.820 -50 G CA 45.700 -50 G HA3 3.810 -50 G HA2 4.230 -51 Q N 117.480 -51 Q H 8.030 -51 Q CA 53.710 -51 Q HA 4.490 -51 Q CB 30.730 -51 Q HB3 2.180 -51 Q HB2 1.610 -51 Q CG 33.820 -51 Q HG2 2.170 -52 N H 8.700 -52 N CA 51.100 -52 N HA 5.140 -52 N CB 39.030 -52 N HB3 2.790 -52 N HB2 2.540 -53 P CA 62.320 -53 P HA 4.760 -53 P CB 32.320 -53 P HB3 1.930 -53 P HB2 2.190 -53 P CG 27.520 -53 P HG2 1.990 -53 P CD 49.950 -53 P HD3 3.660 -53 P HD2 3.270 -54 T N 112.070 -54 T H 8.620 -54 T CA 60.170 -54 T HA 4.450 -54 T CB 71.280 -54 T HB 4.670 -54 T CG2 21.900 -54 T HG2 1.330 -55 K N 121.280 -55 K H 8.730 -55 K CA 60.390 -55 K HA 3.880 -55 K CB 32.160 -55 K HB3 1.960 -55 K HB2 1.830 -55 K CG 24.830 -55 K HG2 1.470 -55 K CD 28.840 -55 K HD3 1.760 -55 K HD2 1.650 -55 K CE 42.310 -55 K HE2 3.040 -56 C N 114.090 -56 C H 8.160 -56 C CA 58.680 -56 C HA 4.210 -56 C CB 34.480 -56 C HB3 2.810 -56 C HB2 2.730 -57 E N 119.730 -57 E H 7.570 -57 E CA 59.510 -57 E HA 3.820 -57 E CB 29.910 -57 E HB3 2.300 -57 E HB2 1.880 -57 E CG 37.420 -57 E HG2 2.230 -58 L N 118.590 -58 L H 8.000 -58 L CA 57.870 -58 L HA 3.940 -58 L CB 42.190 -58 L HB3 2.020 -58 L HB2 1.290 -58 L CG 26.710 -58 L HG 1.760 -58 L CD1 23.590 -58 L HD1 0.760 -58 L CD2 25.720 -58 L HD2 0.840 -59 D N 117.100 -59 D H 8.450 -59 D CA 57.170 -59 D HA 4.260 -59 D CB 39.940 -59 D HB3 2.470 -59 D HB2 2.590 -60 A N 121.520 -60 A H 7.460 -60 A CA 55.030 -60 A HA 3.870 -60 A CB 18.000 -60 A HB 1.160 -61 I N 118.360 -61 I H 7.680 -61 I CA 65.080 -61 I HA 3.650 -61 I CB 38.110 -61 I HB 1.900 -61 I CG1 29.090 -61 I HG13 1.870 -61 I HG12 1.010 -61 I CD1 13.860 -61 I HD1 0.830 -61 I CG2 17.380 -61 I HG2 0.810 -62 I N 116.670 -62 I H 7.610 -62 I CA 65.190 -62 I HA 3.390 -62 I CB 37.310 -62 I HB 1.900 -62 I CG1 29.210 -62 I HG13 1.700 -62 I HG12 0.930 -62 I CD1 12.640 -62 I HD1 0.730 -62 I CG2 16.240 -62 I HG2 0.610 -63 C N 115.800 -63 C H 8.230 -63 C CA 58.820 -63 C HA 4.150 -63 C CB 34.060 -63 C HB3 2.950 -63 C HB2 3.080 -64 E N 114.480 -64 E H 7.380 -64 E CA 59.010 -64 E HA 4.040 -64 E CB 30.380 -64 E HB3 2.140 -64 E HB2 2.050 -64 E CG 36.330 -64 E HG3 2.540 -64 E HG2 2.340 -65 V N 106.800 -65 V H 7.230 -65 V CA 60.850 -65 V HA 4.550 -65 V CB 32.640 -65 V HB 2.440 -65 V CG2 19.120 -65 V HG2 0.880 -65 V CG1 21.920 -65 V HG1 0.830 -66 D N 120.730 -66 D H 7.640 -66 D CA 53.590 -66 D CB 40.820 -66 D HB3 2.780 -66 D HB2 2.660 -67 E N 126.570 -67 E H 8.450 -67 E CA 59.160 -67 E HA 4.210 -67 E CB 31.610 -67 E HB3 2.270 -67 E HB2 2.040 -67 E CG 38.520 -67 E HG3 2.360 -67 E HG2 2.250 -68 D N 113.970 -68 D H 8.020 -68 D CA 52.400 -68 D HA 4.740 -68 D HB3 3.110 -68 D HB2 2.770 -69 G N 108.180 -69 G H 7.730 -69 G CA 47.160 -69 G HA3 3.810 -69 G HA2 3.900 -70 S N 116.100 -70 S H 8.560 -70 S CA 60.020 -70 S HA 4.220 -70 S HB3 4.220 -70 S HB2 4.000 -71 G N 115.780 -71 G H 10.990 -71 G CA 45.750 -71 G HA3 3.410 -71 G HA2 4.130 -72 T N 106.850 -72 T H 7.670 -72 T CA 57.870 -72 T HA 4.880 -72 T CB 73.410 -72 T HB 3.650 -72 T CG2 22.120 -72 T HG2 1.020 -73 I N 124.010 -73 I H 9.130 -73 I CA 60.370 -73 I HA 5.050 -73 I CB 40.520 -73 I HB 1.980 -73 I CG1 27.400 -73 I HG13 1.610 -73 I HG12 0.830 -73 I CD1 13.730 -73 I HD1 0.830 -73 I CG2 18.010 -73 I HG2 1.270 -74 D N 129.800 -74 D H 9.540 -74 D CA 53.110 -74 D HA 5.280 -74 D CB 41.220 -74 D HB3 3.390 -74 D HB2 2.740 -75 F N 117.490 -75 F H 8.780 -75 F CA 61.300 -75 F HA 3.530 -75 F CB 38.420 -75 F HB3 2.450 -75 F HB2 1.980 -76 E N 115.320 -76 E H 7.760 -76 E CA 58.800 -76 E HA 3.770 -76 E CB 28.030 -76 E HB3 1.990 -76 E HB2 1.880 -76 E CG 35.790 -76 E HG2 2.310 -77 E N 118.420 -77 E H 8.210 -77 E CA 57.900 -77 E HA 4.140 -77 E CB 29.620 -77 E HB3 2.430 -77 E HB2 1.980 -77 E CG 36.670 -77 E HG3 2.880 -77 E HG2 2.660 -78 F N 121.130 -78 F H 8.740 -78 F CA 61.270 -78 F HA 3.940 -78 F CB 39.880 -78 F HB3 3.470 -78 F HB2 3.190 -79 L N 117.680 -79 L H 8.040 -79 L CA 58.040 -79 L HA 3.390 -79 L CB 40.900 -79 L HB3 1.970 -79 L HB2 0.860 -79 L CG 25.190 -79 L HG 1.060 -79 L CD1 23.320 -79 L HD1 0.590 -79 L CD2 25.880 -79 L HD2 0.530 -80 V N 118.100 -80 V H 7.370 -80 V CA 67.150 -80 V HA 3.230 -80 V CB 31.090 -80 V HB 2.380 -80 V CG2 24.090 -80 V HG2 1.050 -80 V CG1 21.270 -80 V HG1 0.800 -81 M N 118.370 -81 M H 7.800 -81 M CA 58.990 -81 M HA 3.690 -81 M CB 33.350 -81 M HB3 2.200 -81 M HB2 1.990 -81 M CG 31.570 -81 M HG3 2.430 -81 M HG2 2.190 -81 M CE 17.310 -81 M HE 1.790 -82 M N 115.500 -82 M H 7.790 -82 M CA 56.290 -82 M HA 4.050 -82 M CB 32.940 -82 M HB3 1.470 -82 M HB2 1.110 -82 M CE 18.950 -82 M HE 1.330 -83 V N 119.880 -83 V H 8.450 -83 V CA 66.800 -83 V HA 3.560 -83 V CB 31.410 -83 V HB 1.990 -83 V CG2 24.380 -83 V HG2 1.160 -83 V CG1 21.450 -83 V HG1 0.620 -84 R N 118.280 -84 R H 8.030 -84 R CA 59.520 -84 R HA 3.830 -84 R CB 30.120 -84 R HB2 1.820 -84 R CG 27.600 -84 R HG3 1.780 -84 R HG2 1.570 -84 R CD 43.870 -84 R HD2 3.040 -85 Q N 114.320 -85 Q H 7.280 -85 Q CA 56.500 -85 Q HA 4.150 -85 Q CB 28.190 -85 Q HB3 2.280 -85 Q HB2 2.060 -85 Q CG 35.240 -85 Q HG3 2.500 -85 Q HG2 2.340 -86 M N 117.780 -86 M H 7.930 -86 M CA 57.980 -86 M HA 4.280 -86 M CB 34.490 -86 M HB3 2.410 -86 M HB2 2.140 -86 M CG 32.590 -86 M HG3 2.860 -86 M HG2 2.650 -86 M CE 17.390 -86 M HE 2.230 -87 K N 117.650 -87 K H 7.810 -87 K CA 57.420 -87 K HA 4.150 -87 K CB 33.230 -87 K HB3 1.730 -87 K HB2 1.580 -87 K CG 25.290 -87 K HG3 1.240 -87 K HG2 1.140 -87 K CD 29.210 -87 K HD2 1.340 -87 K CE 41.640 -87 K HE3 2.530 -87 K HE2 2.460 -88 E N 119.990 -88 E H 7.950 -88 E CA 57.140 -88 E HA 4.210 -88 E CB 30.120 -88 E HB3 2.080 -88 E HB2 2.000 -88 E CG 36.210 -88 E HG3 2.320 -88 E HG2 2.270 -89 D N 120.200 -89 D H 8.120 -89 D CA 54.370 -89 D HA 4.640 -89 D CB 41.270 -89 D HB3 2.770 -89 D HB2 2.600 -90 A H 7.650 -90 A HA 4.110 -90 A HB 1.360 - -S2 -6 0.859801409339 Q -16 0.897320262799 E -24 0.815979577061 A -33 0.680699994627 G -34 0.608852600512 G -61 0.923215719638 I -76 0.905255502624 E -81 0.926807813654 M - -pH -6.50 diff --git a/train_model/shifts/R176_bmr4039.tab b/train_model/shifts/R176_bmr4039.tab deleted file mode 100644 index 9e5b204..0000000 --- a/train_model/shifts/R176_bmr4039.tab +++ /dev/null @@ -1,1545 +0,0 @@ -DATA SEQUENCE EKLGKLQYSLDYDFQNNQLLVGIIQAAELPALDMGGTSDPYVKVFLLPDKKKKFETKVHRKTLNPVFNEQFTFKVPYSELGGKTLVMAVYDFDRFSKHDIIGEFKVPMNTVDFGHVTEEWRDLQSAEK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -140 E H 8.430 -140 E HA 4.310 -140 E HB2 2.020 -140 E HB3 1.930 -140 E HG2 2.280 -140 E HG3 2.220 -140 E C 176.100 -140 E CA 56.350 -140 E CB 30.110 -140 E CG 35.480 -140 E CD 182.800 -140 E N 125.070 -141 K H 8.320 -141 K HA 4.440 -141 K HB2 1.890 -141 K HB3 1.770 -141 K HG2 1.460 -141 K HG3 1.380 -141 K HD2 1.670 -141 K HD3 1.670 -141 K HE2 2.970 -141 K HE3 2.970 -141 K C 176.800 -141 K CA 56.000 -141 K CB 32.130 -141 K CG 24.520 -141 K CD 29.020 -141 K CE 42.600 -141 K N 123.870 -142 L H 8.370 -142 L HA 4.370 -142 L HB2 1.550 -142 L HB3 1.550 -142 L HG 1.430 -142 L HD1 0.810 -142 L HD2 0.810 -142 L C 174.100 -142 L CA 54.320 -142 L CB 43.800 -142 L CG 26.670 -142 L CD1 25.200 -142 L CD2 22.460 -142 L N 124.970 -143 G H 7.420 -143 G HA2 4.440 -143 G HA3 3.710 -143 G C 175.200 -143 G CA 44.540 -143 G N 102.770 -144 K H 8.810 -144 K HA 5.390 -144 K HB2 2.160 -144 K HB3 1.590 -144 K HG2 1.380 -144 K HG3 1.320 -144 K HD2 1.220 -144 K HD3 1.030 -144 K HE2 2.370 -144 K HE3 2.000 -144 K C 174.600 -144 K CA 55.170 -144 K CB 37.120 -144 K CG 23.760 -144 K CD 29.800 -144 K CE 41.560 -144 K N 115.870 -145 L H 9.120 -145 L HA 5.220 -145 L HB2 1.970 -145 L HB3 1.410 -145 L HG 1.800 -145 L HD1 0.920 -145 L HD2 0.920 -145 L C 173.300 -145 L CA 54.190 -145 L CB 48.310 -145 L CG 27.400 -145 L CD1 25.170 -145 L CD2 27.000 -145 L N 123.070 -146 Q H 9.020 -146 Q HA 5.020 -146 Q HB2 1.300 -146 Q HB3 -1.140 -146 Q HG2 1.270 -146 Q HG3 0.660 -146 Q HE21 6.440 -146 Q HE22 6.250 -146 Q C 174.500 -146 Q CA 53.020 -146 Q CB 28.380 -146 Q CG 32.900 -146 Q CD 177.600 -146 Q N 128.670 -146 Q NE2 109.100 -147 Y H 8.480 -147 Y HA 5.470 -147 Y HB2 3.320 -147 Y HB3 2.710 -147 Y HD1 6.770 -147 Y HE1 6.390 -147 Y C 172.300 -147 Y CA 54.960 -147 Y CB 42.580 -147 Y CD1 132.900 -147 Y CE1 118.100 -147 Y N 126.470 -148 S H 9.590 -148 S HA 5.440 -148 S HB2 3.840 -148 S HB3 3.500 -148 S C 174.200 -148 S CA 55.710 -148 S CB 67.580 -148 S N 114.270 -149 L H 8.830 -149 L HA 5.510 -149 L HB2 1.830 -149 L HB3 1.530 -149 L HG 1.830 -149 L HD1 1.150 -149 L HD2 1.040 -149 L C 175.400 -149 L CA 53.840 -149 L CB 47.310 -149 L CG 27.110 -149 L CD1 25.950 -149 L CD2 27.600 -149 L N 121.470 -150 D H 8.690 -150 D HA 5.160 -150 D HB2 2.830 -150 D HB3 2.590 -150 D C 173.800 -150 D CA 52.880 -150 D CB 44.510 -150 D CG 178.500 -150 D N 120.270 -151 Y H 9.000 -151 Y HA 4.660 -151 Y HB2 2.140 -151 Y HB3 1.860 -151 Y HD1 5.420 -151 Y HE1 6.310 -151 Y C 172.700 -151 Y CA 58.270 -151 Y CB 40.310 -151 Y CD1 132.500 -151 Y CE1 116.500 -151 Y N 125.270 -152 D H 8.090 -152 D HA 4.610 -152 D HB2 2.670 -152 D HB3 2.420 -152 D C 176.400 -152 D CA 51.480 -152 D CB 41.170 -152 D CG 180.500 -152 D N 127.270 -153 F H 8.550 -153 F HA 4.220 -153 F HB2 3.230 -153 F HB3 2.890 -153 F HD1 7.380 -153 F HE1 6.750 -153 F HZ 6.660 -153 F C 177.500 -153 F CA 61.150 -153 F CB 39.220 -153 F CD1 132.000 -153 F CE1 131.800 -153 F CZ 129.700 -153 F N 124.470 -154 Q H 8.370 -154 Q HA 4.200 -154 Q HB2 2.160 -154 Q HB3 2.070 -154 Q HG2 2.330 -154 Q HG3 2.330 -154 Q HE21 7.550 -154 Q HE22 6.830 -154 Q C 177.400 -154 Q CA 58.340 -154 Q CB 28.420 -154 Q CG 34.110 -154 Q CD 180.200 -154 Q N 119.270 -154 Q NE2 112.300 -155 N H 7.410 -155 N HA 4.730 -155 N HB2 2.530 -155 N HB3 2.160 -155 N HD21 8.640 -155 N HD22 6.920 -155 N C 174.000 -155 N CA 52.420 -155 N CB 39.560 -155 N CG 177.000 -155 N N 114.170 -155 N ND2 118.100 -156 N H 7.770 -156 N HA 4.350 -156 N HB2 2.900 -156 N HB3 2.610 -156 N HD21 7.330 -156 N HD22 6.840 -156 N C 173.200 -156 N CA 54.900 -156 N CB 37.150 -156 N CG 178.500 -156 N N 118.970 -156 N ND2 113.500 -157 Q H 6.840 -157 Q HA 4.970 -157 Q HB2 1.700 -157 Q HB3 1.400 -157 Q HG2 2.020 -157 Q HG3 1.790 -157 Q HE21 7.240 -157 Q HE22 6.760 -157 Q C 172.400 -157 Q CA 53.320 -157 Q CB 31.390 -157 Q CG 32.580 -157 Q CD 178.500 -157 Q N 111.370 -157 Q NE2 109.800 -158 L H 9.130 -158 L HA 4.570 -158 L HB2 2.240 -158 L HB3 1.700 -158 L HG 1.680 -158 L HD1 1.220 -158 L HD2 0.860 -158 L C 174.500 -158 L CA 54.180 -158 L CB 44.970 -158 L CG 27.200 -158 L CD1 24.070 -158 L CD2 26.800 -158 L N 125.470 -159 L H 9.140 -159 L HA 4.920 -159 L HB2 1.660 -159 L HB3 1.280 -159 L HG 1.430 -159 L HD1 0.740 -159 L HD2 0.680 -159 L C 176.400 -159 L CA 54.060 -159 L CB 42.390 -159 L CG 27.170 -159 L CD1 25.100 -159 L CD2 24.400 -159 L N 129.470 -160 V H 9.160 -160 V HA 4.850 -160 V HB 2.160 -160 V HG1 1.030 -160 V HG2 1.030 -160 V C 174.700 -160 V CA 60.860 -160 V CB 34.220 -160 V CG1 21.410 -160 V CG2 21.410 -160 V N 126.670 -161 G H 9.580 -161 G HA2 4.720 -161 G HA3 3.590 -161 G C 173.200 -161 G CA 44.160 -161 G N 117.970 -162 I H 8.930 -162 I HA 4.350 -162 I HB 1.930 -162 I HG12 1.510 -162 I HG13 1.150 -162 I HG2 0.570 -162 I HD1 0.690 -162 I C 175.100 -162 I CA 58.670 -162 I CB 35.680 -162 I CG1 26.640 -162 I CG2 18.260 -162 I CD1 11.310 -162 I N 126.070 -163 I H 8.440 -163 I HA 3.950 -163 I HB 1.480 -163 I HG12 1.300 -163 I HG13 0.940 -163 I HG2 0.770 -163 I HD1 0.440 -163 I C 177.900 -163 I CA 65.310 -163 I CB 38.060 -163 I CG1 27.520 -163 I CG2 17.800 -163 I CD1 12.690 -163 I N 127.470 -164 Q H 7.770 -164 Q HA 5.190 -164 Q HB2 1.820 -164 Q HB3 1.820 -164 Q HG2 2.130 -164 Q HG3 1.860 -164 Q HE21 7.550 -164 Q HE22 6.970 -164 Q C 171.900 -164 Q CA 54.680 -164 Q CB 31.320 -164 Q CG 31.970 -164 Q CD 179.500 -164 Q N 111.570 -164 Q NE2 113.500 -165 A H 9.250 -165 A HA 5.790 -165 A HB 1.600 -165 A C 175.000 -165 A CA 50.360 -165 A CB 22.780 -165 A N 122.170 -166 A H 9.170 -166 A HA 5.350 -166 A HB 1.330 -166 A C 175.700 -166 A CA 50.990 -166 A CB 24.270 -166 A N 120.870 -167 E H 8.550 -167 E HA 3.730 -167 E HB2 2.070 -167 E HB3 2.070 -167 E HG2 2.170 -167 E HG3 2.070 -167 E C 175.200 -167 E CA 56.360 -167 E CB 26.170 -167 E CG 36.470 -167 E CD 183.800 -167 E N 113.570 -168 L H 7.990 -168 L HA 4.320 -168 L HB2 1.710 -168 L HB3 1.300 -168 L HG 1.710 -168 L HD1 0.980 -168 L HD2 0.740 -168 L C 174.500 -168 L CA 53.640 -168 L CB 40.040 -168 L CG 26.800 -168 L CD1 22.600 -168 L CD2 26.800 -168 L N 116.770 -169 P HA 4.360 -169 P HB2 2.200 -169 P HB3 1.640 -169 P HG2 1.980 -169 P HG3 1.930 -169 P HD2 3.640 -169 P HD3 3.340 -169 P C 176.200 -169 P CA 62.060 -169 P CB 31.780 -169 P CG 27.740 -169 P CD 49.740 -170 A H 8.180 -170 A HA 4.110 -170 A HB 1.170 -170 A C 177.900 -170 A CA 50.960 -170 A CB 18.580 -170 A N 123.370 -171 L H 8.030 -171 L HA 4.320 -171 L HB2 1.510 -171 L HB3 1.510 -171 L HG 1.480 -171 L HD1 0.790 -171 L HD2 0.750 -171 L C 177.600 -171 L CA 55.440 -171 L CB 42.830 -171 L CG 27.680 -171 L CD1 25.400 -171 L CD2 23.140 -171 L N 125.370 -172 D H 8.530 -172 D HA 4.850 -172 D HB2 2.750 -172 D HB3 2.700 -172 D C 176.900 -172 D CA 53.080 -172 D CB 41.930 -172 D CG 179.700 -172 D N 119.670 -173 M H 8.510 -173 M HA 4.250 -173 M HB2 2.040 -173 M HB3 2.040 -173 M HG2 2.600 -173 M HG3 2.550 -173 M C 177.200 -173 M CA 57.040 -173 M CB 31.790 -173 M CG 31.890 -173 M N 120.970 -174 G H 8.750 -174 G HA2 4.060 -174 G HA3 3.870 -174 G C 175.600 -174 G CA 45.220 -174 G N 111.270 -175 G H 8.120 -175 G HA2 4.030 -175 G HA3 3.860 -175 G C 174.000 -175 G CA 45.810 -175 G N 108.270 -176 T H 7.440 -176 T HA 4.530 -176 T HB 4.010 -176 T HG2 1.030 -176 T C 172.000 -176 T CA 60.290 -176 T CB 70.910 -176 T CG2 20.900 -176 T N 111.870 -177 S H 7.460 -177 S HA 4.900 -177 S HB2 3.820 -177 S HB3 3.520 -177 S C 171.000 -177 S CA 58.060 -177 S CB 66.920 -177 S N 116.570 -178 D H 8.590 -178 D HA 5.940 -178 D HB2 3.140 -178 D HB3 2.570 -178 D C 173.200 -178 D CA 51.570 -178 D CB 42.610 -178 D CG 181.100 -178 D N 121.970 -179 P HA 5.840 -179 P HB2 2.050 -179 P HB3 1.720 -179 P HG2 1.940 -179 P HG3 1.710 -179 P HD2 4.240 -179 P HD3 3.640 -179 P C 177.100 -179 P CA 62.810 -179 P CB 34.830 -179 P CG 28.290 -179 P CD 51.530 -180 Y H 8.840 -180 Y HA 4.840 -180 Y HB2 3.130 -180 Y HB3 3.130 -180 Y HD1 6.980 -180 Y HE1 6.380 -180 Y C 172.200 -180 Y CA 56.560 -180 Y CB 40.880 -180 Y CD1 133.100 -180 Y CE1 118.100 -180 Y N 114.670 -181 V H 8.400 -181 V HA 5.060 -181 V HB 1.500 -181 V HG1 0.660 -181 V HG2 0.270 -181 V C 175.200 -181 V CA 60.420 -181 V CB 34.400 -181 V CG1 21.280 -181 V CG2 23.020 -181 V N 120.770 -182 K H 9.470 -182 K HA 5.410 -182 K HB2 1.770 -182 K HB3 1.770 -182 K HG2 1.400 -182 K HG3 1.340 -182 K HD2 1.510 -182 K HD3 1.410 -182 K HE2 2.570 -182 K HE3 2.020 -182 K C 175.200 -182 K CA 54.940 -182 K CB 36.500 -182 K CG 25.700 -182 K CD 30.310 -182 K CE 41.590 -182 K N 126.670 -183 V H 8.900 -183 V HA 5.330 -183 V HB 1.750 -183 V HG1 0.950 -183 V HG2 0.850 -183 V C 174.700 -183 V CA 59.710 -183 V CB 35.220 -183 V CG1 21.760 -183 V CG2 22.160 -183 V N 122.370 -184 F H 8.340 -184 F HA 5.060 -184 F HB2 3.420 -184 F HB3 2.980 -184 F HD1 6.780 -184 F HE1 7.140 -184 F HZ 7.270 -184 F C 171.900 -184 F CA 56.130 -184 F CB 40.280 -184 F CD1 132.000 -184 F CE1 130.600 -184 F CZ 130.500 -184 F N 120.970 -185 L H 9.220 -185 L HA 4.900 -185 L HB2 1.330 -185 L HB3 0.980 -185 L HG 0.930 -185 L HD1 0.400 -185 L HD2 0.400 -185 L C 176.900 -185 L CA 52.800 -185 L CB 43.690 -185 L CG 26.090 -185 L CD1 25.070 -185 L CD2 25.070 -185 L N 122.170 -186 L H 9.040 -186 L HA 4.260 -186 L HB2 1.680 -186 L HB3 1.500 -186 L HG 1.700 -186 L HD1 0.980 -186 L HD2 0.790 -186 L C 176.500 -186 L CA 53.260 -186 L CB 41.410 -186 L CG 26.400 -186 L CD1 22.600 -186 L CD2 25.200 -186 L N 124.370 -187 P HA 4.430 -187 P HB2 1.860 -187 P HB3 1.860 -187 P HG2 1.950 -187 P HG3 1.800 -187 P HD2 3.670 -187 P HD3 3.500 -187 P C 177.000 -187 P CA 63.600 -187 P CB 34.320 -187 P CG 24.570 -187 P CD 50.630 -188 D H 8.530 -188 D HA 4.560 -188 D HB2 2.890 -188 D HB3 2.690 -188 D C 176.100 -188 D CA 55.280 -188 D CB 40.480 -188 D CG 180.200 -188 D N 123.770 -189 K H 8.450 -189 K HA 4.000 -189 K HB2 1.620 -189 K HB3 1.620 -189 K HG2 1.230 -189 K HG3 1.160 -189 K HD2 1.480 -189 K HD3 1.480 -189 K HE2 2.770 -189 K HE3 2.770 -189 K C 176.500 -189 K CA 57.220 -189 K CB 32.270 -189 K CG 25.210 -189 K CD 29.500 -189 K CE 41.800 -189 K N 120.670 -190 K H 8.180 -190 K HA 4.030 -190 K HB2 1.840 -190 K HB3 1.840 -190 K HG2 1.450 -190 K HG3 1.360 -190 K HD2 1.670 -190 K HD3 1.670 -190 K HE2 2.980 -190 K HE3 2.980 -190 K C 177.400 -190 K CA 57.880 -190 K CB 32.630 -190 K CG 25.190 -190 K CD 29.000 -190 K CE 42.800 -190 K N 118.870 -191 K H 7.580 -191 K HA 4.280 -191 K HB2 1.720 -191 K HB3 1.720 -191 K HG2 1.250 -191 K HG3 1.160 -191 K HD2 1.630 -191 K HD3 1.630 -191 K HE2 2.930 -191 K HE3 2.830 -191 K C 174.200 -191 K CA 55.130 -191 K CB 32.260 -191 K CG 24.380 -191 K CD 28.790 -191 K CE 42.160 -191 K N 120.970 -192 K H 7.850 -192 K HA 5.050 -192 K HB2 1.520 -192 K HB3 1.520 -192 K HG2 1.110 -192 K HG3 0.990 -192 K HD2 1.330 -192 K HD3 1.260 -192 K HE2 2.500 -192 K HE3 2.500 -192 K C 175.100 -192 K CA 54.070 -192 K CB 34.940 -192 K CG 23.690 -192 K CD 29.300 -192 K CE 41.620 -192 K N 123.770 -193 F H 8.550 -193 F HA 4.680 -193 F HB2 2.010 -193 F HB3 1.590 -193 F HD1 6.860 -193 F HE1 6.660 -193 F HZ 7.180 -193 F C 174.500 -193 F CA 56.450 -193 F CB 42.450 -193 F CD1 132.000 -193 F CE1 131.400 -193 F CZ 129.500 -193 F N 121.070 -194 E H 8.330 -194 E HA 5.720 -194 E HB2 2.100 -194 E HB3 1.900 -194 E HG2 2.190 -194 E HG3 2.190 -194 E C 177.300 -194 E CA 53.890 -194 E CB 33.410 -194 E CG 35.850 -194 E CD 182.800 -194 E N 118.470 -195 T H 8.880 -195 T HA 4.900 -195 T HB 5.010 -195 T HG2 1.010 -195 T C 175.200 -195 T CA 61.390 -195 T CB 72.340 -195 T CG2 20.230 -195 T N 112.470 -196 K H 9.840 -196 K HA 4.240 -196 K HB2 1.790 -196 K HB3 1.790 -196 K HG2 1.660 -196 K HG3 1.660 -196 K HD2 1.720 -196 K HD3 1.720 -196 K HE2 3.020 -196 K HE3 3.020 -196 K C 178.300 -196 K CA 57.160 -196 K CB 33.060 -196 K CG 25.270 -196 K CD 28.870 -196 K N 120.370 -197 V H 8.290 -197 V HA 4.320 -197 V HB 1.570 -197 V HG1 0.590 -197 V HG2 0.360 -197 V C 177.600 -197 V CA 62.350 -197 V CB 32.370 -197 V CG1 21.120 -197 V CG2 21.460 -197 V N 124.070 -198 H H 8.630 -198 H HA 4.580 -198 H HB2 2.930 -198 H HB3 2.690 -198 H HD2 7.470 -198 H HE1 8.470 -198 H C 172.800 -198 H CA 54.670 -198 H CB 29.960 -198 H CD2 118.400 -198 H CE1 137.100 -198 H N 129.370 -199 R H 8.230 -199 R HA 4.430 -199 R HB2 1.700 -199 R HB3 1.700 -199 R HG2 1.660 -199 R HG3 1.440 -199 R HD2 3.080 -199 R HD3 3.080 -199 R C 176.900 -199 R CA 55.930 -199 R CB 31.080 -199 R CG 27.760 -199 R CD 43.090 -199 R N 119.670 -200 K H 9.540 -200 K HA 3.990 -200 K HB2 1.910 -200 K HB3 1.790 -200 K HG2 1.350 -200 K HG3 1.350 -200 K HD2 1.670 -200 K HD3 1.670 -200 K HE2 3.020 -200 K HE3 3.020 -200 K C 175.800 -200 K CA 56.420 -200 K CB 29.970 -200 K CG 25.290 -200 K CD 29.950 -200 K N 122.970 -201 T H 8.500 -201 T HA 4.720 -201 T HB 4.150 -201 T HG2 0.880 -201 T C 170.900 -201 T CA 60.170 -201 T CB 69.160 -201 T CG2 20.300 -201 T N 114.070 -202 L H 8.290 -202 L HA 4.510 -202 L HB2 2.010 -202 L HB3 1.500 -202 L HG 1.610 -202 L HD1 0.930 -202 L HD2 0.620 -202 L C 175.900 -202 L CA 53.350 -202 L CB 40.650 -202 L CG 26.860 -202 L CD1 24.640 -202 L CD2 21.860 -202 L N 124.070 -203 N H 8.370 -203 N HA 5.450 -203 N HB2 2.750 -203 N HB3 2.600 -203 N HD21 7.600 -203 N HD22 7.200 -203 N C 172.000 -203 N CA 50.980 -203 N CB 40.950 -203 N CG 178.900 -203 N N 115.670 -203 N ND2 116.800 -204 P HA 3.970 -204 P HB2 1.990 -204 P HB3 1.510 -204 P HG2 1.940 -204 P HG3 1.430 -204 P HD2 3.340 -204 P HD3 3.340 -204 P C 174.600 -204 P CA 62.290 -204 P CB 31.180 -204 P CG 29.030 -204 P CD 49.490 -205 V H 7.840 -205 V HA 3.840 -205 V HB 1.880 -205 V HG1 0.900 -205 V HG2 0.800 -205 V C 175.900 -205 V CA 62.100 -205 V CB 31.900 -205 V CG1 20.490 -205 V CG2 21.240 -205 V N 121.870 -206 F H 8.270 -206 F HA 4.370 -206 F HB2 3.020 -206 F HB3 2.740 -206 F HD1 6.920 -206 F HE1 7.220 -206 F HZ 6.710 -206 F C 176.400 -206 F CA 59.690 -206 F CB 40.270 -206 F CD1 131.800 -206 F CE1 131.600 -206 F CZ 128.800 -206 F N 124.470 -207 N H 8.940 -207 N HA 4.390 -207 N HB2 3.000 -207 N HB3 2.670 -207 N HD21 7.500 -207 N HD22 6.570 -207 N C 174.000 -207 N CA 54.310 -207 N CB 37.660 -207 N CG 177.500 -207 N N 118.470 -207 N ND2 111.600 -208 E H 7.990 -208 E HA 4.640 -208 E HB2 1.600 -208 E HB3 1.600 -208 E HG2 2.310 -208 E HG3 2.160 -208 E C 174.800 -208 E CA 56.180 -208 E CB 34.870 -208 E CG 37.950 -208 E CD 182.300 -208 E N 116.770 -209 Q H 8.200 -209 Q HA 5.060 -209 Q HB2 1.720 -209 Q HB3 1.640 -209 Q HG2 1.870 -209 Q HG3 1.870 -209 Q HE21 7.270 -209 Q HE22 6.640 -209 Q C 173.800 -209 Q CA 54.170 -209 Q CB 32.120 -209 Q CG 34.390 -209 Q CD 179.900 -209 Q N 122.170 -209 Q NE2 111.800 -210 F H 9.100 -210 F HA 4.560 -210 F HB2 2.030 -210 F HB3 2.030 -210 F HD1 6.660 -210 F HE1 6.960 -210 F HZ 6.840 -210 F C 174.300 -210 F CA 55.630 -210 F CB 42.500 -210 F CD1 131.900 -210 F CE1 129.800 -210 F CZ 129.800 -210 F N 124.970 -211 T H 7.800 -211 T HA 5.260 -211 T HB 3.700 -211 T HG2 0.860 -211 T C 173.600 -211 T CA 59.920 -211 T CB 71.110 -211 T CG2 21.840 -211 T N 114.870 -212 F H 9.080 -212 F HA 4.830 -212 F HB2 2.990 -212 F HB3 2.900 -212 F HD1 7.250 -212 F HE1 7.180 -212 F HZ 7.110 -212 F C 175.700 -212 F CA 56.450 -212 F CB 41.970 -212 F CD1 132.400 -212 F CE1 131.600 -212 F CZ 128.800 -212 F N 121.870 -213 K H 9.110 -213 K HA 4.540 -213 K HB2 1.980 -213 K HB3 1.820 -213 K HG2 1.440 -213 K HG3 1.440 -213 K HD2 1.700 -213 K HD3 1.700 -213 K HE2 2.980 -213 K HE3 2.980 -213 K C 175.300 -213 K CA 56.560 -213 K CB 30.890 -213 K CG 24.770 -213 K CD 29.160 -213 K CE 42.800 -213 K N 128.470 -214 V H 7.620 -214 V HA 4.700 -214 V HB 2.040 -214 V HG1 0.890 -214 V HG2 0.890 -214 V C 172.100 -214 V CA 58.130 -214 V CB 35.560 -214 V CG1 20.600 -214 V CG2 20.100 -214 V N 127.370 -215 P HA 4.360 -215 P HB2 2.450 -215 P HB3 1.770 -215 P HG2 2.030 -215 P HG3 1.970 -215 P HD2 3.860 -215 P HD3 3.550 -215 P C 177.700 -215 P CA 62.930 -215 P CB 32.530 -215 P CG 27.760 -215 P CD 52.060 -216 Y H 8.650 -216 Y HA 3.430 -216 Y HB2 2.850 -216 Y HB3 2.780 -216 Y HD1 6.190 -216 Y HE1 6.520 -216 Y C 178.200 -216 Y CA 62.140 -216 Y CB 38.230 -216 Y CD1 133.800 -216 Y CE1 117.800 -216 Y N 129.270 -217 S H 8.540 -217 S HA 3.970 -217 S HB2 3.890 -217 S HB3 3.890 -217 S C 176.000 -217 S CA 60.520 -217 S CB 62.380 -217 S N 111.470 -218 E H 7.480 -218 E HA 4.360 -218 E HB2 2.100 -218 E HB3 1.740 -218 E HG2 2.160 -218 E HG3 2.160 -218 E C 178.000 -218 E CA 55.690 -218 E CB 30.600 -218 E CG 36.130 -218 E CD 182.600 -218 E N 119.770 -219 L H 7.380 -219 L HA 3.660 -219 L HB2 1.300 -219 L HB3 1.190 -219 L HG 1.360 -219 L HD1 0.590 -219 L HD2 0.450 -219 L C 177.800 -219 L CA 57.760 -219 L CB 42.290 -219 L CG 26.200 -219 L CD1 24.480 -219 L CD2 25.700 -219 L N 122.470 -220 G H 7.920 -220 G HA2 3.770 -220 G HA3 3.470 -220 G C 174.900 -220 G CA 46.980 -220 G N 103.670 -221 G H 7.470 -221 G HA2 4.300 -221 G HA3 3.760 -221 G C 175.300 -221 G CA 44.780 -221 G N 106.670 -222 K H 7.940 -222 K HA 5.110 -222 K HB2 1.980 -222 K HB3 1.850 -222 K HG2 1.300 -222 K HG3 1.300 -222 K HD2 1.750 -222 K HD3 1.550 -222 K C 177.200 -222 K CA 54.210 -222 K CB 34.210 -222 K CG 25.540 -222 K CD 28.560 -222 K CE 42.660 -222 K N 119.770 -223 T H 8.350 -223 T HA 4.650 -223 T HB 3.750 -223 T HG2 0.800 -223 T C 172.500 -223 T CA 62.200 -223 T CB 71.720 -223 T CG2 21.140 -223 T N 119.170 -224 L H 8.510 -224 L HA 4.450 -224 L HB2 1.740 -224 L HB3 1.250 -224 L HG 1.180 -224 L HD1 0.710 -224 L HD2 0.590 -224 L C 174.200 -224 L CA 54.400 -224 L CB 44.190 -224 L CG 27.200 -224 L CD1 27.800 -224 L CD2 24.260 -224 L N 131.270 -225 V H 8.840 -225 V HA 4.170 -225 V HB 0.400 -225 V HG1 0.470 -225 V HG2 0.420 -225 V C 174.300 -225 V CA 61.610 -225 V CB 32.370 -225 V CG1 21.400 -225 V CG2 21.400 -225 V N 128.470 -226 M H 7.580 -226 M HA 4.710 -226 M HB2 1.050 -226 M HB3 1.050 -226 M HG2 2.040 -226 M HG3 1.800 -226 M C 173.500 -226 M CA 54.100 -226 M CB 34.560 -226 M CG 33.630 -226 M N 123.370 -227 A H 8.860 -227 A HA 4.950 -227 A HB 1.360 -227 A C 175.300 -227 A CA 50.380 -227 A CB 23.210 -227 A N 125.070 -228 V H 8.900 -228 V HA 4.660 -228 V HB 1.860 -228 V HG1 0.990 -228 V HG2 0.910 -228 V C 174.400 -228 V CA 61.290 -228 V CB 32.010 -228 V CG1 21.930 -228 V CG2 23.230 -228 V N 123.770 -229 Y H 9.150 -229 Y HA 4.830 -229 Y HB2 2.420 -229 Y HB3 1.340 -229 Y HD1 6.770 -229 Y HE1 6.640 -229 Y C 173.900 -229 Y CA 56.570 -229 Y CB 43.410 -229 Y CD1 132.400 -229 Y CE1 118.000 -229 Y N 129.170 -230 D H 8.950 -230 D HA 5.080 -230 D HB2 2.940 -230 D HB3 2.380 -230 D C 176.500 -230 D CA 52.090 -230 D CB 42.400 -230 D CG 177.700 -230 D N 117.170 -231 F H 9.570 -231 F HA 4.480 -231 F HB2 3.300 -231 F HB3 3.140 -231 F HD1 7.010 -231 F HD2 7.010 -231 F HE1 7.010 -231 F HE2 7.010 -231 F HZ 7.190 -231 F C 174.900 -231 F CA 59.210 -231 F CB 40.110 -231 F CD1 131.600 -231 F CD2 131.600 -231 F CE1 131.600 -231 F CE2 131.600 -231 F CZ 129.500 -231 F N 128.970 -232 D H 7.850 -232 D HA 4.480 -232 D HB2 2.860 -232 D HB3 2.790 -232 D C 176.500 -232 D CA 54.250 -232 D CB 42.270 -232 D CG 179.800 -232 D N 122.870 -233 R H 8.250 -233 R HA 3.990 -233 R HB2 1.500 -233 R HB3 1.500 -233 R HG2 1.290 -233 R HG3 1.120 -233 R HD2 3.010 -233 R HD3 3.010 -233 R C 176.500 -233 R CA 57.080 -233 R CB 29.990 -233 R CG 26.530 -233 R CD 43.390 -233 R N 121.870 -234 F H 8.240 -234 F HA 4.460 -234 F HB2 3.250 -234 F HB3 2.960 -234 F HD1 7.260 -234 F HE1 7.320 -234 F HZ 7.320 -234 F C 176.100 -234 F CA 58.110 -234 F CB 38.840 -234 F CD1 131.600 -234 F CE1 131.600 -234 F CZ 129.500 -234 F N 119.470 -235 S H 7.970 -235 S HA 4.220 -235 S HB2 3.890 -235 S HB3 3.840 -235 S C 174.500 -235 S CA 58.350 -235 S CB 63.510 -235 S N 114.570 -236 K H 8.190 -236 K HA 4.230 -236 K HB2 1.720 -236 K HB3 1.720 -236 K HG2 1.370 -236 K HG3 1.330 -236 K HD2 1.630 -236 K HD3 1.630 -236 K HE2 2.960 -236 K HE3 2.960 -236 K C 176.300 -236 K CA 56.380 -236 K CB 32.260 -236 K CG 24.640 -236 K CD 28.830 -236 K N 122.270 -237 H H 8.410 -237 H HA 4.930 -237 H HB2 3.330 -237 H HB3 3.140 -237 H HD2 7.220 -237 H HE1 8.230 -237 H C 174.600 -237 H CA 54.560 -237 H CB 29.650 -237 H CD2 119.300 -237 H CE1 136.900 -237 H N 119.570 -238 D H 8.720 -238 D HA 4.810 -238 D HB2 2.830 -238 D HB3 2.750 -238 D C 174.900 -238 D CA 54.210 -238 D CB 41.000 -238 D CG 179.400 -238 D N 122.470 -239 I H 8.170 -239 I HA 3.410 -239 I HB 1.270 -239 I HG12 0.760 -239 I HG13 0.270 -239 I HG2 0.600 -239 I HD1 0.530 -239 I C 175.100 -239 I CA 61.370 -239 I CB 39.140 -239 I CG1 29.150 -239 I CG2 16.270 -239 I CD1 14.050 -239 I N 123.370 -240 I H 9.220 -240 I HA 3.880 -240 I HB 1.470 -240 I HG12 0.920 -240 I HG13 0.920 -240 I HG2 0.860 -240 I HD1 0.770 -240 I C 176.500 -240 I CA 63.760 -240 I CB 38.440 -240 I CG1 28.200 -240 I CG2 17.640 -240 I CD1 13.260 -240 I N 128.270 -241 G H 7.330 -241 G HA2 4.060 -241 G HA3 3.840 -241 G C 170.500 -241 G CA 45.620 -241 G N 102.070 -242 E H 9.610 -242 E HA 5.520 -242 E HB2 1.870 -242 E HB3 1.870 -242 E HG2 1.950 -242 E HG3 1.870 -242 E C 174.700 -242 E CA 54.590 -242 E CB 34.080 -242 E CG 32.590 -242 E CD 180.300 -242 E N 117.870 -243 F H 8.560 -243 F HA 4.770 -243 F HB2 3.180 -243 F HB3 3.120 -243 F HD1 6.840 -243 F HE1 6.980 -243 F HZ 7.030 -243 F C 172.500 -243 F CA 58.290 -243 F CB 41.270 -243 F CD1 131.500 -243 F CE1 131.200 -243 F CZ 129.900 -243 F N 116.670 -244 K H 7.940 -244 K HA 5.200 -244 K HB2 1.540 -244 K HB3 1.260 -244 K HG2 1.140 -244 K HG3 1.140 -244 K HD2 1.470 -244 K HD3 1.470 -244 K HE2 2.770 -244 K HE3 2.770 -244 K C 176.100 -244 K CA 54.170 -244 K CB 35.350 -244 K CG 25.380 -244 K CD 29.390 -244 K CE 41.750 -244 K N 119.770 -245 V H 9.340 -245 V HA 4.430 -245 V HB 1.950 -245 V HG1 0.740 -245 V HG2 0.680 -245 V C 174.000 -245 V CA 58.960 -245 V CB 34.450 -245 V CG1 20.180 -245 V CG2 20.750 -245 V N 122.270 -246 P HA 4.730 -246 P HB2 2.370 -246 P HB3 2.200 -246 P HG2 2.230 -246 P HG3 1.890 -246 P HD2 3.710 -246 P HD3 3.710 -246 P C 179.700 -246 P CA 62.670 -246 P CB 31.450 -246 P CG 27.730 -246 P CD 51.390 -247 M H 8.780 -247 M HA 4.500 -247 M HB2 2.300 -247 M HB3 1.890 -247 M HG2 2.670 -247 M HG3 2.610 -247 M HE 2.130 -247 M C 177.500 -247 M CA 57.160 -247 M CB 33.390 -247 M CG 33.210 -247 M CE 20.580 -247 M N 127.070 -248 N H 8.400 -248 N HA 4.600 -248 N HB2 3.110 -248 N HB3 3.030 -248 N HD21 7.450 -248 N HD22 6.510 -248 N C 176.500 -248 N CA 54.460 -248 N CB 36.610 -248 N CG 176.600 -248 N N 116.270 -248 N ND2 109.700 -249 T H 7.580 -249 T HA 4.450 -249 T HB 4.480 -249 T HG2 1.230 -249 T C 174.200 -249 T CA 61.470 -249 T CB 70.360 -249 T CG2 21.520 -249 T N 108.470 -250 V H 7.030 -250 V HA 3.740 -250 V HB 1.590 -250 V HG1 0.710 -250 V HG2 -0.040 -250 V C 174.600 -250 V CA 62.150 -250 V CB 33.250 -250 V CG1 22.110 -250 V CG2 20.790 -250 V N 124.370 -251 D H 8.360 -251 D HA 4.740 -251 D HB2 2.790 -251 D HB3 2.530 -251 D C 176.100 -251 D CA 52.160 -251 D CB 40.930 -251 D CG 180.600 -251 D N 126.870 -252 F H 8.440 -252 F HA 4.700 -252 F HB2 3.660 -252 F HB3 3.050 -252 F HD1 7.430 -252 F HE1 7.140 -252 F HZ 7.250 -252 F C 176.600 -252 F CA 60.170 -252 F CB 38.440 -252 F CD1 132.300 -252 F CE1 131.000 -252 F CZ 129.400 -252 F N 123.570 -253 G H 9.020 -253 G HA2 4.060 -253 G HA3 3.950 -253 G C 173.700 -253 G CA 46.040 -253 G N 109.370 -254 H H 7.570 -254 H HA 4.900 -254 H HB2 3.330 -254 H HB3 3.140 -254 H HD2 7.230 -254 H HE1 8.540 -254 H C 173.200 -254 H CA 53.890 -254 H CB 30.660 -254 H CD2 120.200 -254 H CE1 136.000 -254 H N 115.470 -255 V H 8.540 -255 V HA 4.290 -255 V HB 2.020 -255 V HG1 1.000 -255 V HG2 0.870 -255 V C 177.100 -255 V CA 63.350 -255 V CB 32.230 -255 V CG1 21.730 -255 V CG2 20.670 -255 V N 122.870 -256 T H 8.630 -256 T HA 4.490 -256 T HB 4.020 -256 T HG2 1.090 -256 T C 173.500 -256 T CA 62.080 -256 T CB 70.530 -256 T CG2 20.920 -256 T N 125.570 -257 E H 8.460 -257 E HA 4.820 -257 E HB2 1.700 -257 E HB3 1.700 -257 E HG2 1.920 -257 E HG3 1.770 -257 E C 175.100 -257 E CA 55.410 -257 E CB 30.690 -257 E CG 35.030 -257 E CD 181.600 -257 E N 126.570 -258 E H 8.070 -258 E HA 4.660 -258 E HB2 1.810 -258 E HB3 1.450 -258 E HG2 1.910 -258 E HG3 1.910 -258 E C 173.800 -258 E CA 54.650 -258 E CB 33.200 -258 E CG 34.820 -258 E CD 183.500 -258 E N 123.670 -259 W H 8.250 -259 W HA 5.320 -259 W HB2 2.910 -259 W HB3 2.910 -259 W HD1 7.240 -259 W HE1 10.160 -259 W HE3 7.150 -259 W HZ2 7.240 -259 W HZ3 6.700 -259 W HH2 6.710 -259 W C 178.000 -259 W CA 56.120 -259 W CB 31.530 -259 W CD1 127.900 -259 W CE3 120.400 -259 W CZ2 115.100 -259 W CZ3 123.900 -259 W CH2 120.800 -259 W N 119.170 -259 W NE1 131.000 -260 R H 9.070 -260 R HA 4.510 -260 R HB2 0.840 -260 R HB3 0.720 -260 R HG2 1.310 -260 R HG3 1.220 -260 R HD2 3.150 -260 R HD3 2.770 -260 R C 175.100 -260 R CA 53.990 -260 R CB 33.280 -260 R CG 27.830 -260 R CD 42.510 -260 R N 121.670 -261 D H 8.260 -261 D HA 4.810 -261 D HB2 2.740 -261 D HB3 2.480 -261 D C 176.700 -261 D CA 54.270 -261 D CB 40.760 -261 D CG 179.500 -261 D N 122.370 -262 L H 8.500 -262 L HA 4.150 -262 L HB2 1.610 -262 L HB3 1.610 -262 L HG 1.450 -262 L HD1 0.740 -262 L HD2 0.740 -262 L C 176.600 -262 L CA 55.410 -262 L CB 42.140 -262 L CG 27.600 -262 L CD1 25.110 -262 L CD2 22.810 -262 L N 121.570 -263 Q H 9.010 -263 Q HA 4.770 -263 Q HB2 2.250 -263 Q HB3 2.200 -263 Q HG2 2.550 -263 Q HG3 2.550 -263 Q HE21 7.560 -263 Q HE22 7.010 -263 Q C 176.000 -263 Q CA 53.650 -263 Q CB 31.550 -263 Q CG 33.860 -263 Q CD 180.900 -263 Q N 119.970 -263 Q NE2 112.600 -264 S H 8.590 -264 S HA 4.250 -264 S HB2 3.890 -264 S HB3 3.820 -264 S C 175.300 -264 S CA 58.820 -264 S CB 63.660 -264 S N 115.970 -265 A H 8.680 -265 A HA 4.240 -265 A HB 1.200 -265 A C 177.500 -265 A CA 52.040 -265 A CB 20.060 -265 A N 127.370 -266 E H 8.180 -266 E HA 4.200 -266 E HB2 2.020 -266 E HB3 1.870 -266 E HG2 2.240 -266 E HG3 2.240 -266 E C 175.800 -266 E CA 56.480 -266 E CB 30.090 -266 E CG 35.820 -266 E CD 183.700 -266 E N 120.970 -267 K H 7.850 -267 K HA 4.100 -267 K HB2 1.780 -267 K HB3 1.660 -267 K HG2 1.350 -267 K HG3 1.350 -267 K HD2 1.640 -267 K HD3 1.640 -267 K HE2 2.970 -267 K HE3 2.970 -267 K C 181.500 -267 K CA 57.650 -267 K CB 33.560 -267 K CG 24.600 -267 K CD 29.000 -267 K CE 42.600 -267 K N 127.770 - -S2 - -pH -5.00 diff --git a/train_model/shifts/R177_bmr4041.tab b/train_model/shifts/R177_bmr4041.tab deleted file mode 100644 index 295b3e5..0000000 --- a/train_model/shifts/R177_bmr4041.tab +++ /dev/null @@ -1,1527 +0,0 @@ -DATA SEQUENCE EKLGKLQYSLDYDFQNNQLLVGIIQAAELPALDMGGTSDPYVKVFLLPDKKKKFETKVHRKTLNPVFNEQFTFKVPYSELGGKTLVMAVYDFDRFSKHDIIGEFKVPMNTVDFGHVTEEWRDLQSAEK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -140 E H 8.410 -140 E HA 4.300 -140 E HB2 2.030 -140 E HB3 1.940 -140 E HG2 2.280 -140 E HG3 2.280 -140 E C 176.160 -140 E CA 56.240 -140 E CB 29.920 -140 E CG 35.180 -140 E CD 182.750 -140 E N 125.100 -141 K H 8.300 -141 K HA 4.420 -141 K HB2 1.900 -141 K HB3 1.770 -141 K HG2 1.470 -141 K HG3 1.380 -141 K HD2 1.660 -141 K HD3 1.660 -141 K HE2 2.980 -141 K HE3 2.980 -141 K C 176.860 -141 K CA 56.050 -141 K CB 32.130 -141 K CG 24.530 -141 K CD 28.950 -141 K CE 42.600 -141 K N 123.800 -142 L H 8.310 -142 L HA 4.360 -142 L HB2 1.570 -142 L HB3 1.570 -142 L HG 1.450 -142 L HD1 0.820 -142 L HD2 0.820 -142 L C 174.260 -142 L CA 54.280 -142 L CB 43.250 -142 L CG 26.560 -142 L CD1 25.030 -142 L CD2 22.290 -142 L N 124.900 -143 G H 7.420 -143 G HA2 4.370 -143 G HA3 3.700 -143 G C 175.160 -143 G CA 44.680 -143 G N 102.800 -144 K H 8.710 -144 K HA 5.400 -144 K HB2 2.140 -144 K HB3 1.560 -144 K HG2 1.370 -144 K HG3 1.320 -144 K HD2 1.220 -144 K HD3 1.020 -144 K HE2 2.360 -144 K HE3 2.000 -144 K C 174.560 -144 K CA 55.120 -144 K CB 37.070 -144 K CG 23.650 -144 K CD 29.680 -144 K CE 41.600 -144 K N 115.600 -145 L H 9.090 -145 L HA 5.190 -145 L HB2 1.950 -145 L HB3 1.400 -145 L HG 1.810 -145 L HD1 0.920 -145 L HD2 0.890 -145 L C 173.260 -145 L CA 54.120 -145 L CB 48.270 -145 L CG 27.260 -145 L CD1 25.110 -145 L CD2 27.150 -145 L N 123.200 -146 Q H 8.980 -146 Q HA 5.040 -146 Q HB2 1.300 -146 Q HB3 -1.140 -146 Q HG2 1.280 -146 Q HG3 0.670 -146 Q HE21 6.390 -146 Q HE22 6.210 -146 Q C 174.460 -146 Q CA 53.040 -146 Q CB 28.440 -146 Q CG 32.910 -146 Q CD 177.450 -146 Q N 128.700 -146 Q NE2 109.000 -147 Y H 8.450 -147 Y HA 5.460 -147 Y HB2 3.340 -147 Y HB3 2.710 -147 Y HD1 6.770 -147 Y HE1 6.400 -147 Y C 172.360 -147 Y CA 54.940 -147 Y CB 42.610 -147 Y CD1 132.850 -147 Y CE1 118.050 -147 Y N 126.500 -148 S H 9.570 -148 S HA 5.450 -148 S HB2 3.840 -148 S HB3 3.500 -148 S C 174.260 -148 S CA 55.660 -148 S CB 67.600 -148 S N 114.300 -149 L H 8.770 -149 L HA 5.510 -149 L HB2 1.840 -149 L HB3 1.540 -149 L HG 1.830 -149 L HD1 1.150 -149 L HD2 1.050 -149 L C 175.560 -149 L CA 53.800 -149 L CB 47.330 -149 L CG 27.060 -149 L CD1 25.890 -149 L CD2 27.550 -149 L N 121.500 -150 D H 8.690 -150 D HA 5.160 -150 D HB2 2.810 -150 D HB3 2.580 -150 D C 173.760 -150 D CA 52.810 -150 D CB 44.450 -150 D CG 178.350 -150 D N 120.300 -151 Y H 8.960 -151 Y HA 4.660 -151 Y HB2 2.160 -151 Y HB3 1.870 -151 Y HD1 5.420 -151 Y HE1 6.310 -151 Y C 172.760 -151 Y CA 58.240 -151 Y CB 40.220 -151 Y CD1 132.450 -151 Y CE1 116.450 -151 Y N 125.200 -152 D H 8.080 -152 D HA 4.610 -152 D HB2 2.690 -152 D HB3 2.410 -152 D C 176.360 -152 D CA 51.420 -152 D CB 41.090 -152 D CG 180.450 -152 D N 127.400 -153 F H 8.510 -153 F HA 4.220 -153 F HB2 3.240 -153 F HB3 2.900 -153 F HD1 7.380 -153 F HE1 6.750 -153 F HZ 6.630 -153 F C 177.560 -153 F CA 61.110 -153 F CB 39.160 -153 F CD1 131.850 -153 F CE1 131.650 -153 F CZ 129.550 -153 F N 124.400 -154 Q H 8.350 -154 Q HA 4.190 -154 Q HB2 2.160 -154 Q HB3 2.070 -154 Q HG2 2.330 -154 Q HG3 2.330 -154 Q HE21 7.530 -154 Q HE22 6.800 -154 Q C 177.460 -154 Q CA 58.310 -154 Q CB 28.400 -154 Q CG 34.060 -154 Q CD 180.250 -154 Q N 119.300 -154 Q NE2 112.300 -155 N H 7.390 -155 N HA 4.730 -155 N HB2 2.490 -155 N HB3 2.170 -155 N HD21 8.610 -155 N HD22 6.880 -155 N C 174.060 -155 N CA 52.390 -155 N CB 39.560 -155 N CG 176.850 -155 N N 114.200 -155 N ND2 118.100 -156 N H 7.740 -156 N HA 4.330 -156 N HB2 2.910 -156 N HB3 2.620 -156 N HD21 7.310 -156 N HD22 6.800 -156 N C 173.260 -156 N CA 54.910 -156 N CB 37.120 -156 N CG 178.450 -156 N N 118.900 -156 N ND2 113.500 -157 Q H 6.810 -157 Q HA 4.940 -157 Q HB2 1.690 -157 Q HB3 1.430 -157 Q HG2 2.020 -157 Q HG3 1.780 -157 Q HE21 7.200 -157 Q HE22 6.720 -157 Q C 172.460 -157 Q CA 53.270 -157 Q CB 31.330 -157 Q CG 32.610 -157 Q CD 178.450 -157 Q N 111.300 -157 Q NE2 109.800 -158 L H 9.110 -158 L HA 4.570 -158 L HB2 2.230 -158 L HB3 1.680 -158 L HG 1.660 -158 L HD1 1.210 -158 L HD2 0.860 -158 L C 174.560 -158 L CA 54.090 -158 L CB 44.900 -158 L CG 27.260 -158 L CD1 24.010 -158 L CD2 26.830 -158 L N 125.400 -159 L H 9.110 -159 L HA 4.940 -159 L HB2 1.650 -159 L HB3 1.270 -159 L HG 1.420 -159 L HD1 0.740 -159 L HD2 0.670 -159 L C 176.560 -159 L CA 54.020 -159 L CB 42.400 -159 L CG 27.150 -159 L CD1 25.030 -159 L CD2 24.230 -159 L N 129.400 -160 V H 9.140 -160 V HA 4.840 -160 V HB 2.200 -160 V HG1 1.050 -160 V HG2 1.050 -160 V C 174.860 -160 V CA 60.880 -160 V CB 34.180 -160 V CG1 21.340 -160 V CG2 21.340 -160 V N 126.500 -161 G H 9.530 -161 G HA2 4.680 -161 G HA3 3.580 -161 G C 173.260 -161 G CA 44.180 -161 G N 117.900 -162 I H 8.900 -162 I HA 4.340 -162 I HB 1.920 -162 I HG12 1.520 -162 I HG13 1.140 -162 I HG2 0.560 -162 I HD1 0.710 -162 I C 175.160 -162 I CA 58.720 -162 I CB 35.560 -162 I CG1 26.590 -162 I CG2 18.270 -162 I CD1 11.280 -162 I N 126.000 -163 I H 8.430 -163 I HA 3.950 -163 I HB 1.490 -163 I HG12 1.280 -163 I HG13 0.930 -163 I HG2 0.790 -163 I HD1 0.440 -163 I C 177.960 -163 I CA 65.320 -163 I CB 38.010 -163 I CG1 27.360 -163 I CG2 17.740 -163 I CD1 12.680 -163 I N 127.400 -164 Q H 7.780 -164 Q HA 5.130 -164 Q HB2 1.790 -164 Q HB3 1.790 -164 Q HG2 2.140 -164 Q HG3 1.830 -164 Q HE21 7.540 -164 Q HE22 6.960 -164 Q C 171.860 -164 Q CA 54.730 -164 Q CB 31.040 -164 Q CG 31.780 -164 Q CD 179.350 -164 Q N 111.700 -164 Q NE2 113.500 -165 A H 9.240 -165 A HA 5.750 -165 A HB 1.620 -165 A C 174.960 -165 A CA 50.460 -165 A CB 23.100 -165 A N 121.800 -166 A H 9.120 -166 A HA 5.370 -166 A HB 1.330 -166 A C 175.860 -166 A CA 50.940 -166 A CB 24.270 -166 A N 120.900 -167 E H 8.500 -167 E HA 3.720 -167 E HB2 2.080 -167 E HB3 2.080 -167 E HG2 2.160 -167 E HG3 2.080 -167 E C 175.160 -167 E CA 56.360 -167 E CB 26.080 -167 E CG 36.290 -167 E CD 183.650 -167 E N 113.800 -168 L H 8.010 -168 L HA 4.280 -168 L HB2 1.690 -168 L HB3 1.250 -168 L HG 1.720 -168 L HD1 0.990 -168 L HD2 0.710 -168 L C 174.660 -168 L CA 53.410 -168 L CB 40.330 -168 L CG 26.790 -168 L CD1 22.220 -168 L CD2 26.860 -168 L N 116.200 -169 P HA 4.470 -169 P HB2 2.220 -169 P HB3 1.620 -169 P HG2 2.000 -169 P HG3 1.840 -169 P HD2 3.590 -169 P HD3 3.350 -169 P C 176.160 -169 P CA 61.550 -169 P CB 32.000 -169 P CG 27.570 -169 P CD 49.820 -170 A H 8.240 -170 A HA 3.990 -170 A HB 1.190 -170 A C 177.260 -170 A CA 51.010 -170 A CB 18.450 -170 A N 122.300 -171 L H 8.150 -171 L HA 4.500 -171 L HB2 1.430 -171 L HB3 1.430 -171 L HG 1.420 -171 L HD1 0.800 -171 L HD2 0.740 -171 L C 176.960 -171 L CA 53.690 -171 L CB 41.220 -171 L CG 27.890 -171 L CD1 26.330 -171 L CD2 23.320 -171 L N 126.900 -172 D H 8.230 -172 D HA 5.200 -172 D HB2 2.830 -172 D HB3 2.580 -172 D C 176.460 -172 D CA 52.610 -172 D CB 43.060 -172 D CG 181.950 -172 D N 122.800 -173 M H 8.540 -173 M HA 4.280 -173 M HB2 2.040 -173 M HG2 2.620 -173 M C 177.260 -173 M CA 57.120 -173 M CB 31.990 -173 M CG 31.900 -173 M N 121.200 -174 G H 8.680 -174 G HA2 4.160 -174 G HA3 3.830 -174 G C 176.160 -174 G CA 45.200 -174 G N 110.700 -175 G H 8.060 -175 G HA2 4.120 -175 G HA3 3.710 -175 G C 174.260 -175 G CA 46.360 -175 G N 106.500 -176 T H 6.900 -176 T HA 4.550 -176 T HB 4.090 -176 T HG2 1.000 -176 T C 171.360 -176 T CA 60.200 -176 T CB 71.320 -176 T CG2 21.250 -176 T N 109.200 -177 S H 6.890 -177 S HA 4.670 -177 S HB2 3.690 -177 S HB3 3.500 -177 S C 170.760 -177 S CA 57.770 -177 S CB 68.700 -177 S N 114.000 -178 D H 9.100 -178 D HA 6.060 -178 D HB2 3.710 -178 D HB3 2.400 -178 D C 173.260 -178 D CA 51.470 -178 D CB 42.560 -178 D CG 181.550 -178 D N 121.600 -179 P HA 5.840 -179 P HB2 1.940 -179 P HB3 1.730 -179 P HG2 1.900 -179 P HG3 1.610 -179 P HD2 4.200 -179 P HD3 3.640 -179 P C 177.160 -179 P CA 63.030 -179 P CB 34.450 -179 P CG 28.990 -179 P CD 52.080 -180 Y H 8.860 -180 Y HA 4.830 -180 Y HB2 3.010 -180 Y HB3 2.900 -180 Y HD1 7.000 -180 Y HE1 6.400 -180 Y C 172.260 -180 Y CA 56.530 -180 Y CB 41.330 -180 Y CD1 133.850 -180 Y CE1 117.850 -180 Y N 115.500 -181 V H 8.400 -181 V HA 4.970 -181 V HB 1.550 -181 V HG1 0.670 -181 V HG2 0.250 -181 V C 175.160 -181 V CA 60.430 -181 V CB 34.050 -181 V CG1 21.430 -181 V CG2 22.540 -181 V N 120.300 -182 K H 9.660 -182 K HA 5.440 -182 K HB2 1.950 -182 K HB3 1.860 -182 K HG2 1.550 -182 K HD2 1.650 -182 K HE2 2.720 -182 K HE3 2.480 -182 K C 175.260 -182 K CA 54.970 -182 K CB 36.530 -182 K CG 25.660 -182 K CD 30.090 -182 K CE 41.790 -182 K N 128.000 -183 V H 9.020 -183 V HA 5.360 -183 V HB 1.780 -183 V HG1 0.980 -183 V HG2 0.860 -183 V C 174.860 -183 V CA 59.910 -183 V CB 35.150 -183 V CG1 21.940 -183 V N 123.300 -184 F H 8.310 -184 F HA 5.070 -184 F HB2 3.450 -184 F HB3 3.010 -184 F HD1 6.780 -184 F HE1 7.140 -184 F HZ 7.290 -184 F C 171.860 -184 F CA 56.140 -184 F CB 40.140 -184 F CD1 131.850 -184 F CE1 130.550 -184 F CZ 130.450 -184 F N 120.900 -185 L H 9.210 -185 L HA 4.890 -185 L HB2 1.290 -185 L HB3 1.060 -185 L HG 0.890 -185 L HD1 0.400 -185 L C 177.060 -185 L CA 52.810 -185 L CB 43.620 -185 L CG 26.050 -185 L CD1 25.020 -185 L N 121.900 -186 L H 9.030 -186 L HA 4.270 -186 L HB2 1.680 -186 L HB3 1.510 -186 L HG 1.680 -186 L HD1 1.000 -186 L HD2 0.810 -186 L C 176.560 -186 L CA 53.100 -186 L CB 41.440 -186 L CG 26.250 -186 L CD1 22.620 -186 L CD2 25.040 -186 L N 124.200 -187 P HA 4.430 -187 P HB2 1.770 -187 P HB3 2.280 -187 P HG2 1.950 -187 P HG3 1.800 -187 P HD2 3.720 -187 P HD3 3.480 -187 P C 177.160 -187 P CA 63.620 -187 P CB 34.420 -187 P CG 24.560 -187 P CD 52.320 -188 D H 8.510 -188 D HA 4.540 -188 D HB2 2.880 -188 D HB3 2.700 -188 D C 176.160 -188 D CA 55.430 -188 D CB 40.540 -188 D CG 180.250 -188 D N 123.600 -189 K H 8.420 -189 K HA 4.030 -189 K HB2 1.630 -189 K HG2 1.210 -189 K HD2 1.530 -189 K HD3 1.470 -189 K HE2 2.790 -189 K HE3 2.750 -189 K C 176.560 -189 K CA 57.240 -189 K CB 32.240 -189 K CG 25.180 -189 K CD 29.450 -189 K CE 41.790 -189 K N 120.400 -190 K H 8.160 -190 K HA 4.020 -190 K HB2 1.850 -190 K HG2 1.460 -190 K HG3 1.360 -190 K HD2 1.670 -190 K HE2 2.980 -190 K C 177.460 -190 K CA 57.950 -190 K CB 32.570 -190 K CG 25.140 -190 K CD 28.960 -190 K CE 42.600 -190 K N 118.800 -191 K H 7.530 -191 K HA 4.310 -191 K HB2 1.740 -191 K HB3 1.740 -191 K HG2 1.260 -191 K HG3 1.170 -191 K HD2 1.650 -191 K HD3 1.650 -191 K HE2 2.960 -191 K HE3 2.830 -191 K C 174.260 -191 K CA 55.040 -191 K CB 32.390 -191 K CG 24.340 -191 K CD 28.650 -191 K CE 42.190 -191 K N 120.700 -192 K H 7.830 -192 K HA 5.100 -192 K HB2 1.540 -192 K HB3 1.540 -192 K HG2 1.100 -192 K HG3 1.040 -192 K HD2 1.350 -192 K HD3 1.290 -192 K HE2 2.540 -192 K HE3 2.540 -192 K C 175.060 -192 K CA 53.950 -192 K CB 34.950 -192 K CG 23.640 -192 K CD 29.450 -192 K CE 41.560 -192 K N 123.700 -193 F H 8.590 -193 F HA 4.700 -193 F HB2 2.050 -193 F HB3 1.590 -193 F HD1 6.860 -193 F HE1 6.660 -193 F HZ 7.180 -193 F C 174.660 -193 F CA 56.410 -193 F CB 42.550 -193 F CD1 131.950 -193 F CE1 131.150 -193 F CZ 129.450 -193 F N 120.900 -194 E H 8.330 -194 E HA 5.760 -194 E HB2 2.120 -194 E HB3 1.910 -194 E HG2 2.250 -194 E HG3 2.250 -194 E C 177.560 -194 E CA 53.990 -194 E CB 33.410 -194 E CG 35.990 -194 E CD 182.550 -194 E N 118.400 -195 T H 8.810 -195 T HA 4.910 -195 T HB 5.030 -195 T HG2 1.020 -195 T C 175.160 -195 T CA 61.450 -195 T CB 72.350 -195 T CG2 20.140 -195 T N 112.200 -196 K H 9.860 -196 K HA 4.230 -196 K HB2 1.790 -196 K HB3 1.790 -196 K HG2 1.670 -196 K HG3 1.670 -196 K HD2 1.670 -196 K HD3 1.670 -196 K HE2 3.030 -196 K HE3 3.030 -196 K C 178.360 -196 K CA 57.170 -196 K CB 33.010 -196 K CG 25.150 -196 K CD 28.930 -196 K N 120.400 -197 V H 8.230 -197 V HA 4.230 -197 V HB 1.510 -197 V HG1 0.440 -197 V HG2 0.440 -197 V C 177.660 -197 V CA 62.460 -197 V CB 32.320 -197 V CG1 21.330 -197 V CG2 21.330 -197 V N 123.800 -198 H H 8.610 -198 H HA 4.530 -198 H HB2 2.930 -198 H HB3 2.720 -198 H HD2 7.520 -198 H HE1 8.550 -198 H C 173.060 -198 H CA 54.480 -198 H CB 29.260 -198 H CD2 118.450 -198 H CE1 136.950 -198 H N 129.900 -199 R H 8.250 -199 R HA 4.480 -199 R HB2 1.680 -199 R HB3 1.680 -199 R HG2 1.630 -199 R HG3 1.400 -199 R HD2 3.090 -199 R HD3 2.990 -199 R C 177.160 -199 R CA 56.410 -199 R CB 30.820 -199 R CG 28.150 -199 R CD 42.840 -199 R N 120.700 -200 K H 9.770 -200 K HA 3.720 -200 K HB2 1.870 -200 K HB3 1.830 -200 K HG2 1.430 -200 K HG3 1.430 -200 K HD2 1.700 -200 K HD3 1.700 -200 K HE2 2.990 -200 K HE3 2.990 -200 K C 175.360 -200 K CA 57.120 -200 K CB 30.570 -200 K CG 25.630 -200 K CD 29.660 -200 K CE 42.800 -200 K N 122.200 -201 T H 8.470 -201 T HA 4.750 -201 T HB 4.160 -201 T HG2 0.900 -201 T C 170.760 -201 T CA 60.260 -201 T CB 69.050 -201 T CG2 20.350 -201 T N 113.900 -202 L H 8.280 -202 L HA 4.490 -202 L HB2 2.100 -202 L HB3 1.490 -202 L HG 1.620 -202 L HD1 0.950 -202 L HD2 0.590 -202 L C 176.060 -202 L CA 53.010 -202 L CB 40.410 -202 L CG 26.860 -202 L CD1 24.220 -202 L CD2 21.810 -202 L N 123.500 -203 N H 8.260 -203 N HA 5.410 -203 N HB2 2.730 -203 N HB3 2.600 -203 N HD21 7.580 -203 N HD22 7.200 -203 N C 172.060 -203 N CA 51.060 -203 N CB 41.020 -203 N CG 178.850 -203 N N 115.700 -203 N ND2 117.200 -204 P HA 4.000 -204 P HB2 1.940 -204 P HB3 1.480 -204 P HG2 1.940 -204 P HG3 1.410 -204 P HD2 3.340 -204 P HD3 3.340 -204 P C 174.660 -204 P CA 62.200 -204 P CB 31.090 -204 P CG 28.940 -204 P CD 49.510 -205 V H 7.830 -205 V HA 3.810 -205 V HB 1.880 -205 V HG1 0.900 -205 V HG2 0.820 -205 V C 175.960 -205 V CA 62.140 -205 V CB 31.900 -205 V CG1 20.440 -205 V CG2 21.190 -205 V N 121.400 -206 F H 8.260 -206 F HA 4.370 -206 F HB2 3.010 -206 F HB3 2.750 -206 F HD1 6.920 -206 F HE1 7.220 -206 F HZ 6.690 -206 F C 176.460 -206 F CA 59.560 -206 F CB 40.200 -206 F CD1 131.650 -206 F CE1 131.450 -206 F CZ 128.550 -206 F N 124.300 -207 N H 8.920 -207 N HA 4.390 -207 N HB2 3.010 -207 N HB3 2.670 -207 N HD21 7.470 -207 N HD22 6.530 -207 N C 174.060 -207 N CA 54.290 -207 N CB 37.660 -207 N CG 177.350 -207 N N 118.300 -207 N ND2 111.600 -208 E H 7.980 -208 E HA 4.640 -208 E HB2 1.580 -208 E HB3 1.580 -208 E HG2 2.320 -208 E HG3 2.160 -208 E C 174.860 -208 E CA 56.180 -208 E CB 34.790 -208 E CG 37.950 -208 E CD 182.350 -208 E N 116.800 -209 Q H 8.160 -209 Q HA 5.040 -209 Q HB2 1.720 -209 Q HB3 1.650 -209 Q HG2 1.870 -209 Q HG3 1.870 -209 Q HE21 7.240 -209 Q HE22 6.610 -209 Q C 173.860 -209 Q CA 54.210 -209 Q CB 32.080 -209 Q CG 34.350 -209 Q CD 179.950 -209 Q N 122.200 -209 Q NE2 111.800 -210 F H 9.070 -210 F HA 4.540 -210 F HB2 2.040 -210 F HB3 2.040 -210 F HD1 6.670 -210 F HE1 6.970 -210 F HZ 6.850 -210 F C 174.360 -210 F CA 55.620 -210 F CB 42.480 -210 F CD1 131.650 -210 F CE1 129.850 -210 F CZ 129.650 -210 F N 124.900 -211 T H 7.760 -211 T HA 5.250 -211 T HB 3.710 -211 T HG2 0.870 -211 T C 173.660 -211 T CA 59.940 -211 T CB 70.980 -211 T CG2 21.740 -211 T N 114.800 -212 F H 9.070 -212 F HA 4.830 -212 F HB2 3.010 -212 F HB3 2.900 -212 F HD1 7.250 -212 F HE1 7.180 -212 F HZ 7.110 -212 F C 175.760 -212 F CA 56.410 -212 F CB 41.980 -212 F CD1 132.250 -212 F CE1 130.550 -212 F CZ 128.650 -212 F N 121.800 -213 K H 9.090 -213 K HA 4.520 -213 K HB2 1.990 -213 K HB3 1.840 -213 K HG2 1.450 -213 K HG3 1.450 -213 K HD2 1.710 -213 K HD3 1.710 -213 K HE2 2.990 -213 K HE3 2.990 -213 K C 175.360 -213 K CA 56.570 -213 K CB 30.870 -213 K CG 24.770 -213 K CD 29.190 -213 K N 128.400 -214 V H 7.610 -214 V HA 4.680 -214 V HB 2.050 -214 V HG1 0.890 -214 V HG2 0.890 -214 V C 172.260 -214 V CA 58.120 -214 V CB 35.410 -214 V CG1 20.500 -214 V CG2 20.000 -214 V N 127.400 -215 P HA 4.350 -215 P HB2 2.450 -215 P HB3 1.780 -215 P HG2 2.000 -215 P HG3 1.960 -215 P HD2 3.880 -215 P HD3 3.570 -215 P C 177.860 -215 P CA 62.840 -215 P CB 32.470 -215 P CG 27.770 -215 P CD 52.320 -216 Y H 8.630 -216 Y HA 3.430 -216 Y HB2 2.790 -216 Y HB3 2.790 -216 Y HD1 6.190 -216 Y HE1 6.510 -216 Y C 178.260 -216 Y CA 62.100 -216 Y CB 38.180 -216 Y CD1 133.050 -216 Y CE1 117.950 -216 Y N 129.200 -217 S H 8.510 -217 S HA 3.970 -217 S HB2 3.900 -217 S HB3 3.900 -217 S C 176.060 -217 S CA 60.480 -217 S CB 62.380 -217 S N 111.400 -218 E H 7.450 -218 E HA 4.360 -218 E HB2 2.110 -218 E HB3 1.750 -218 E HG2 2.190 -218 E HG3 2.190 -218 E C 177.960 -218 E CA 55.630 -218 E CB 30.570 -218 E CG 35.990 -218 E CD 182.450 -218 E N 119.700 -219 L H 7.360 -219 L HA 3.650 -219 L HB2 1.320 -219 L HB3 1.190 -219 L HG 1.340 -219 L HD1 0.590 -219 L HD2 0.440 -219 L C 177.860 -219 L CA 57.700 -219 L CB 42.280 -219 L CG 26.250 -219 L CD1 24.400 -219 L CD2 25.650 -219 L N 122.400 -220 G H 7.910 -220 G HA2 3.740 -220 G HA3 3.460 -220 G C 175.060 -220 G CA 46.910 -220 G N 103.600 -221 G H 7.440 -221 G HA2 4.270 -221 G HA3 3.760 -221 G C 175.360 -221 G CA 44.700 -221 G N 106.600 -222 K H 7.920 -222 K HA 5.160 -222 K HB2 1.960 -222 K HB3 1.810 -222 K HG2 1.290 -222 K HG3 1.290 -222 K HD2 1.750 -222 K HD3 1.560 -222 K C 177.260 -222 K CA 54.200 -222 K CB 34.180 -222 K CG 25.470 -222 K CD 28.500 -222 K N 119.700 -223 T H 8.320 -223 T HA 4.650 -223 T HB 3.750 -223 T HG2 0.810 -223 T C 172.560 -223 T CA 62.220 -223 T CB 71.660 -223 T CG2 21.010 -223 T N 119.000 -224 L H 8.480 -224 L HA 4.430 -224 L HB2 1.760 -224 L HB3 1.220 -224 L HG 1.190 -224 L HD1 0.720 -224 L HD2 0.600 -224 L C 174.260 -224 L CA 54.340 -224 L CB 44.180 -224 L CG 27.060 -224 L CD1 27.820 -224 L CD2 24.110 -224 L N 131.300 -225 V H 8.820 -225 V HA 4.160 -225 V HB 0.370 -225 V HG1 0.480 -225 V HG2 0.420 -225 V C 174.260 -225 V CA 61.630 -225 V CB 32.380 -225 V CG1 21.350 -225 V CG2 21.350 -225 V N 128.500 -226 M H 7.580 -226 M HA 4.760 -226 M HB2 1.150 -226 M HB3 1.040 -226 M HG2 2.060 -226 M HG3 1.810 -226 M C 173.560 -226 M CA 54.020 -226 M CB 34.240 -226 M CG 33.450 -226 M N 123.200 -227 A H 8.930 -227 A HA 4.910 -227 A HB 1.340 -227 A C 174.960 -227 A CA 50.320 -227 A CB 22.540 -227 A N 125.600 -228 V H 8.920 -228 V HA 4.700 -228 V HB 1.830 -228 V HG1 0.940 -228 V HG2 0.890 -228 V C 174.460 -228 V CA 60.940 -228 V CB 31.830 -228 V CG1 21.570 -228 V CG2 23.130 -228 V N 123.500 -229 Y H 8.820 -229 Y HA 4.760 -229 Y HB2 2.390 -229 Y HB3 2.320 -229 Y HD1 6.640 -229 Y HE1 6.640 -229 Y C 173.660 -229 Y CA 56.720 -229 Y CB 43.990 -229 Y CD1 132.150 -229 Y CE1 117.950 -229 Y N 127.100 -230 D H 9.080 -230 D HA 4.800 -230 D HB2 2.760 -230 D HB3 2.490 -230 D C 175.660 -230 D CA 51.970 -230 D CB 43.130 -230 D CG 179.050 -230 D N 117.900 -231 F H 9.340 -231 F HA 3.410 -231 F HB2 3.200 -231 F HB3 3.040 -231 F HD1 6.850 -231 F HE1 7.170 -231 F HZ 7.100 -231 F C 175.460 -231 F CA 60.510 -231 F CB 40.340 -231 F CD1 131.750 -231 F CE1 129.950 -231 F CZ 129.450 -231 F N 127.000 -232 D H 6.600 -232 D HA 4.830 -232 D HB2 2.740 -232 D HB3 2.470 -232 D C 173.460 -232 D CA 53.200 -232 D CB 42.760 -232 D CG 181.350 -232 D N 131.600 -233 R H 8.330 -233 R HA 3.770 -233 R HB2 1.490 -233 R HB3 1.320 -233 R HG2 1.170 -233 R HG3 1.000 -233 R HD2 3.010 -233 R HD3 3.010 -233 R C 177.060 -233 R CA 57.330 -233 R CB 31.130 -233 R CG 26.900 -233 R CD 43.250 -233 R N 120.600 -234 F H 8.500 -234 F HA 4.660 -234 F HB2 3.400 -234 F HB3 2.980 -234 F HD1 7.300 -234 F HE1 7.330 -234 F HZ 7.260 -234 F C 175.660 -234 F CA 58.110 -234 F CB 38.550 -234 F CD1 131.450 -234 F CE1 131.450 -234 F CZ 129.550 -234 F N 117.900 -235 S H 7.520 -235 S HA 4.460 -235 S HB2 3.980 -235 S HB3 3.830 -235 S C 173.660 -235 S CA 57.250 -235 S CB 64.640 -235 S N 112.600 -236 K H 7.960 -236 K HA 4.190 -236 K HB2 1.710 -236 K HB3 1.710 -236 K HG2 1.360 -236 K HG3 1.360 -236 K HD2 1.630 -236 K HD3 1.630 -236 K HE2 3.000 -236 K HE3 2.950 -236 K C 176.060 -236 K CA 56.670 -236 K CB 33.030 -236 K CG 24.580 -236 K CD 29.210 -236 K CE 42.280 -236 K N 121.200 -237 H H 8.620 -237 H HA 4.830 -237 H HB2 3.300 -237 H HB3 3.080 -237 H HD2 7.140 -237 H HE1 8.000 -237 H C 175.260 -237 H CA 54.440 -237 H CB 31.050 -237 H CD2 117.550 -237 H CE1 138.150 -237 H N 124.900 -238 D H 8.430 -238 D HA 4.940 -238 D HB2 2.830 -238 D HB3 2.710 -238 D C 175.660 -238 D CA 53.960 -238 D CB 42.810 -238 D CG 179.250 -238 D N 124.100 -239 I H 8.570 -239 I HA 3.660 -239 I HB 1.530 -239 I HG12 0.810 -239 I HG13 0.620 -239 I HG2 0.750 -239 I HD1 0.550 -239 I C 174.560 -239 I CA 61.420 -239 I CB 38.940 -239 I CG1 29.570 -239 I CG2 16.410 -239 I CD1 13.810 -239 I N 124.900 -240 I H 8.810 -240 I HA 3.890 -240 I HB 1.440 -240 I HG2 0.860 -240 I HD1 0.770 -240 I C 176.060 -240 I CA 63.810 -240 I CB 37.680 -240 I CG1 29.050 -240 I CG2 18.290 -240 I CD1 13.190 -240 I N 127.200 -241 G H 7.300 -241 G HA2 4.050 -241 G HA3 3.910 -241 G C 170.460 -241 G CA 45.660 -241 G N 101.700 -242 E H 9.540 -242 E HA 5.550 -242 E HB2 1.850 -242 E HB3 1.850 -242 E HG2 1.980 -242 E HG3 1.870 -242 E C 174.860 -242 E CA 54.360 -242 E CB 34.010 -242 E CG 32.710 -242 E CD 180.250 -242 E N 117.900 -243 F H 8.550 -243 F HA 4.710 -243 F HB2 3.090 -243 F HB3 3.090 -243 F HD1 6.840 -243 F HE1 6.980 -243 F HZ 7.040 -243 F C 172.560 -243 F CA 58.450 -243 F CB 41.480 -243 F CD1 131.450 -243 F CE1 131.050 -243 F CZ 129.750 -243 F N 117.000 -244 K H 7.790 -244 K HA 5.210 -244 K HB2 1.530 -244 K HB3 1.250 -244 K HG2 1.140 -244 K HG3 1.140 -244 K HD2 1.460 -244 K HD3 1.460 -244 K HE2 2.760 -244 K HE3 2.760 -244 K C 176.060 -244 K CA 54.080 -244 K CB 35.360 -244 K CG 25.450 -244 K CD 29.310 -244 K CE 41.790 -244 K N 120.100 -245 V H 9.290 -245 V HA 4.400 -245 V HB 1.950 -245 V HG1 0.730 -245 V HG2 0.680 -245 V C 174.060 -245 V CA 58.970 -245 V CB 34.430 -245 V CG1 20.000 -245 V CG2 20.600 -245 V N 122.000 -246 P HA 4.730 -246 P HB2 2.370 -246 P HB3 2.170 -246 P HG2 2.210 -246 P HG3 1.880 -246 P HD2 3.700 -246 P HD3 3.700 -246 P C 179.760 -246 P CA 62.590 -246 P CB 31.420 -246 P CG 27.640 -246 P CD 51.450 -247 M H 8.780 -247 M HA 4.480 -247 M HB2 2.280 -247 M HB3 1.890 -247 M HG2 2.650 -247 M HG3 2.650 -247 M HE 2.130 -247 M C 177.560 -247 M CA 57.120 -247 M CB 33.430 -247 M CG 33.110 -247 M CE 20.530 -247 M N 127.100 -248 N H 8.370 -248 N HA 4.580 -248 N HB2 3.110 -248 N HB3 3.040 -248 N HD21 7.420 -248 N HD22 6.470 -248 N C 176.560 -248 N CA 54.320 -248 N CB 36.580 -248 N CG 176.450 -248 N N 116.200 -248 N ND2 109.800 -249 T H 7.570 -249 T HA 4.460 -249 T HB 4.420 -249 T HG2 1.240 -249 T C 174.360 -249 T CA 61.450 -249 T CB 70.420 -249 T CG2 21.470 -249 T N 108.400 -250 V H 7.010 -250 V HA 3.730 -250 V HB 1.590 -250 V HG1 0.710 -250 V HG2 -0.040 -250 V C 174.660 -250 V CA 62.110 -250 V CB 33.250 -250 V CG1 22.060 -250 V CG2 20.740 -250 V N 124.300 -251 D H 8.330 -251 D HA 4.730 -251 D HB2 2.800 -251 D HB3 2.540 -251 D C 176.260 -251 D CA 52.080 -251 D CB 40.840 -251 D CG 180.550 -251 D N 126.900 -252 F H 8.410 -252 F HA 4.690 -252 F HB2 3.660 -252 F HB3 3.070 -252 F HD1 7.430 -252 F HE1 7.140 -252 F HZ 7.260 -252 F C 176.660 -252 F CA 60.060 -252 F CB 38.450 -252 F CD1 132.150 -252 F CE1 130.850 -252 F CZ 129.350 -252 F N 123.400 -253 G H 9.000 -253 G HA2 4.070 -253 G HA3 3.940 -253 G C 173.760 -253 G CA 45.950 -253 G N 109.400 -254 H H 7.550 -254 H HA 4.900 -254 H HB2 3.340 -254 H HB3 3.140 -254 H HD2 7.230 -254 H HE1 8.540 -254 H C 173.360 -254 H CA 53.820 -254 H CB 30.660 -254 H CD2 120.150 -254 H CE1 135.950 -254 H N 115.600 -255 V H 8.500 -255 V HA 4.300 -255 V HB 2.010 -255 V HG1 1.010 -255 V HG2 0.880 -255 V C 177.160 -255 V CA 63.310 -255 V CB 32.100 -255 V CG1 21.680 -255 V CG2 20.600 -255 V N 122.800 -256 T H 8.600 -256 T HA 4.480 -256 T HB 4.020 -256 T HG2 1.090 -256 T C 173.560 -256 T CA 62.030 -256 T CB 70.480 -256 T CG2 20.860 -256 T N 125.400 -257 E H 8.430 -257 E HA 4.820 -257 E HB2 1.710 -257 E HB3 1.710 -257 E HG2 1.930 -257 E HG3 1.800 -257 E C 175.060 -257 E CA 55.400 -257 E CB 30.560 -257 E CG 34.220 -257 E CD 181.250 -257 E N 126.600 -258 E H 8.080 -258 E HA 4.660 -258 E HB2 1.840 -258 E HB3 1.470 -258 E HG2 1.920 -258 E HG3 1.920 -258 E C 173.960 -258 E CA 54.620 -258 E CB 33.130 -258 E CG 34.590 -258 E CD 183.250 -258 E N 123.500 -259 W H 8.240 -259 W HA 5.280 -259 W HB2 2.900 -259 W HB3 2.900 -259 W HD1 7.250 -259 W HE1 10.140 -259 W HE3 7.140 -259 W HZ2 7.250 -259 W HZ3 6.700 -259 W HH2 6.700 -259 W C 178.060 -259 W CA 56.180 -259 W CB 31.440 -259 W CD1 127.850 -259 W CE3 120.350 -259 W CZ2 115.150 -259 W CZ3 123.650 -259 W CH2 120.950 -259 W N 119.300 -259 W NE1 131.100 -260 R H 9.100 -260 R HA 4.550 -260 R HB2 0.880 -260 R HB3 0.810 -260 R HG2 1.300 -260 R HG3 1.190 -260 R HD2 3.140 -260 R HD3 2.760 -260 R C 175.160 -260 R CA 53.820 -260 R CB 33.330 -260 R CG 27.720 -260 R CD 42.380 -260 R N 121.800 -261 D H 8.240 -261 D HA 4.790 -261 D HB2 2.740 -261 D HB3 2.500 -261 D C 176.660 -261 D CA 54.230 -261 D CB 40.600 -261 D CG 179.350 -261 D N 122.600 -262 L H 8.410 -262 L HA 4.140 -262 L HB2 1.610 -262 L HB3 1.610 -262 L HG 1.410 -262 L HD1 0.730 -262 L HD2 0.730 -262 L C 176.660 -262 L CA 55.370 -262 L CB 42.020 -262 L CG 27.600 -262 L CD1 25.350 -262 L CD2 22.820 -262 L N 121.900 -263 Q H 8.960 -263 Q HA 4.750 -263 Q HB2 2.230 -263 Q HB3 2.200 -263 Q HG2 2.560 -263 Q HG3 2.560 -263 Q HE21 7.540 -263 Q HE22 6.980 -263 Q C 175.960 -263 Q CA 53.630 -263 Q CB 31.530 -263 Q CG 33.890 -263 Q CD 180.850 -263 Q N 119.600 -263 Q NE2 112.700 -264 S H 8.520 -264 S HA 4.300 -264 S HB2 3.880 -264 S HB3 3.830 -264 S C 175.360 -264 S CA 58.730 -264 S CB 63.670 -264 S N 115.800 -265 A H 8.650 -265 A HA 4.270 -265 A HB 1.220 -265 A C 177.560 -265 A CA 51.890 -265 A CB 20.060 -265 A N 127.500 -266 E H 8.190 -266 E HA 4.210 -266 E HB2 2.030 -266 E HB3 1.890 -266 E HG2 2.250 -266 E HG3 2.250 -266 E C 175.860 -266 E CA 56.480 -266 E CB 30.040 -266 E CG 35.660 -266 E CD 183.550 -266 E N 121.000 -267 K H 7.840 -267 K HA 4.100 -267 K HB2 1.790 -267 K HB3 1.690 -267 K HG2 1.360 -267 K HG3 1.360 -267 K HD2 1.660 -267 K HD3 1.660 -267 K HE2 2.980 -267 K HE3 2.980 -267 K C 181.460 -267 K CA 57.590 -267 K CB 33.510 -267 K CG 24.440 -267 K CD 29.080 -267 K CE 42.600 -267 K N 127.600 - -S2 - -pH -5.00 diff --git a/train_model/shifts/R178_bmr4167.tab b/train_model/shifts/R178_bmr4167.tab deleted file mode 100644 index 014f520..0000000 --- a/train_model/shifts/R178_bmr4167.tab +++ /dev/null @@ -1,380 +0,0 @@ -DATA SEQUENCE EKLGKLQYSLDYDFQNNQLLVGIIQAAELPALDMGGTSDPYVKVFLLPEKKKKFETKVHRKTLNPVFNEQFTFKVPYSELGGKTLVMAVYDFDRFSKHDIIGEFKVPMNTVDFGHVTEEWRDLQSAEK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -140 E CA 56.440 -141 K H 8.460 -141 K CA 56.160 -141 K N 123.580 -142 L H 8.330 -142 L CA 54.150 -142 L N 125.560 -143 G H 7.450 -143 G CA 44.810 -143 G N 102.890 -144 K H 8.720 -144 K CA 55.110 -144 K N 115.630 -145 L H 9.100 -145 L CA 54.080 -145 L N 123.180 -146 Q H 8.990 -146 Q CA 52.930 -146 Q N 128.600 -147 Y H 8.500 -147 Y CA 54.980 -147 Y N 126.500 -148 S H 9.540 -148 S CA 55.670 -148 S N 114.090 -149 L H 8.730 -149 L CA 53.780 -149 L N 121.560 -150 D H 8.740 -150 D CA 52.910 -150 D N 120.700 -151 Y H 8.950 -151 Y CA 58.170 -151 Y N 124.830 -152 D H 8.090 -152 D CA 51.490 -152 D N 127.220 -153 F H 8.560 -153 F CA 61.040 -153 F N 124.310 -154 Q H 8.360 -154 Q CA 58.250 -154 Q N 119.270 -155 N H 7.410 -155 N CA 52.420 -155 N N 114.190 -156 N H 7.750 -156 N CA 54.870 -156 N N 118.950 -157 Q H 6.830 -157 Q CA 53.260 -157 Q N 111.340 -158 L H 9.120 -158 L CA 54.260 -158 L N 125.410 -159 L H 9.080 -159 L CA 54.000 -159 L N 129.270 -160 V H 9.130 -160 V CA 60.840 -160 V N 126.480 -161 G H 9.540 -161 G CA 44.260 -161 G N 117.970 -162 I H 8.880 -162 I CA 58.650 -162 I N 126.000 -163 I H 8.440 -163 I CA 65.380 -163 I N 127.350 -164 Q H 7.790 -164 Q CA 54.680 -164 Q N 111.440 -165 A H 9.240 -165 A CA 50.530 -165 A N 121.730 -166 A H 9.130 -166 A CA 50.980 -166 A N 120.840 -167 E H 8.490 -167 E CA 56.330 -167 E N 113.670 -168 L H 8.010 -168 L CA 53.420 -168 L N 116.160 -169 P CA 61.490 -170 A H 8.260 -170 A CA 50.980 -170 A N 122.260 -171 L H 8.180 -171 L CA 53.830 -171 L N 127.030 -172 D H 8.240 -172 D CA 52.710 -172 D N 122.500 -173 M H 8.600 -173 M CA 57.180 -173 M N 121.370 -174 G H 8.690 -174 G CA 45.280 -174 G N 110.550 -175 G H 8.060 -175 G CA 46.380 -175 G N 106.480 -176 T H 6.930 -176 T CA 60.090 -176 T N 109.120 -177 S H 6.890 -177 S CA 57.790 -177 S N 114.190 -178 D H 9.180 -178 D CA 51.530 -178 D N 121.610 -179 P CA 62.890 -180 Y H 8.840 -180 Y CA 56.560 -180 Y N 115.230 -181 V H 8.420 -181 V CA 60.380 -181 V N 120.460 -182 K H 9.660 -182 K CA 55.040 -182 K N 127.660 -183 V H 9.000 -183 V CA 59.880 -183 V N 122.990 -184 F H 8.320 -184 F CA 56.110 -184 F N 120.920 -185 L H 9.270 -185 L CA 52.800 -185 L N 121.700 -186 L H 9.050 -186 L CA 53.090 -186 L N 124.170 -187 P CA 63.520 -188 E H 8.490 -188 E CA 55.390 -188 E N 123.470 -189 K H 8.430 -189 K CA 57.170 -189 K N 120.260 -190 K H 8.180 -190 K CA 57.930 -190 K N 118.810 -191 K H 7.550 -191 K CA 54.990 -191 K N 120.660 -192 K H 7.870 -192 K CA 54.070 -192 K N 123.740 -193 F H 8.610 -193 F CA 56.340 -193 F N 121.130 -194 E H 8.330 -194 E CA 54.000 -194 E N 118.460 -195 T H 8.800 -195 T CA 61.420 -195 T N 112.310 -196 K H 9.830 -196 K CA 57.130 -196 K N 120.350 -197 V H 8.190 -197 V CA 62.340 -197 V N 123.560 -198 H H 8.630 -198 H CA 54.790 -198 H N 130.560 -199 R H 8.220 -199 R CA 56.340 -199 R N 120.500 -200 K H 9.770 -200 K CA 57.020 -200 K N 122.190 -201 T H 8.510 -201 T CA 60.140 -201 T N 113.900 -202 L H 8.290 -202 L CA 53.020 -202 L N 123.380 -203 N H 8.260 -203 N CA 51.130 -203 N N 115.590 -204 P CA 62.140 -205 V H 7.940 -205 V CA 62.030 -205 V N 121.590 -206 F H 8.130 -206 F CA 59.580 -206 F N 124.170 -207 N H 8.970 -207 N CA 54.340 -207 N N 117.990 -208 E H 8.020 -208 E CA 56.150 -208 E N 116.740 -209 Q H 8.190 -209 Q CA 54.160 -209 Q N 122.170 -210 F H 9.090 -210 F CA 55.570 -210 F N 124.890 -211 T H 7.790 -211 T CA 59.820 -211 T N 114.730 -212 F H 9.040 -212 F CA 56.450 -212 F N 121.580 -213 K H 9.120 -213 K CA 56.520 -213 K N 128.370 -214 V H 7.620 -214 V CA 58.090 -214 V N 127.310 -215 P CA 62.800 -216 Y H 8.650 -216 Y CA 62.080 -216 Y N 129.240 -217 S H 8.540 -217 S CA 60.360 -217 S N 111.380 -218 E H 7.470 -218 E CA 55.590 -218 E N 119.750 -219 L H 7.370 -219 L CA 57.680 -219 L N 122.380 -220 G H 7.920 -220 G CA 47.020 -220 G N 103.580 -221 G H 7.460 -221 G CA 44.740 -221 G N 106.670 -222 K H 7.950 -222 K CA 54.180 -222 K N 119.680 -223 T H 8.340 -223 T CA 62.170 -223 T N 119.100 -224 L H 8.490 -224 L CA 54.390 -224 L N 131.250 -225 V H 8.840 -225 V CA 61.540 -225 V N 128.530 -226 M H 7.610 -226 M CA 54.040 -226 M N 123.190 -227 A H 8.930 -227 A CA 50.460 -227 A N 125.540 -228 V H 8.950 -228 V CA 61.030 -228 V N 123.580 -229 Y H 8.850 -229 Y CA 56.700 -229 Y N 127.370 -230 D H 9.060 -230 D CA 52.020 -230 D N 117.780 -231 F H 9.280 -231 F CA 60.400 -231 F N 126.530 -232 D H 6.240 -232 D CA 52.970 -232 D N 131.490 -233 R H 8.350 -233 R CA 57.870 -233 R N 121.400 -234 F H 8.400 -234 F CA 57.610 -234 F N 116.900 -235 S H 7.600 -235 S CA 57.000 -235 S N 113.450 -236 K H 8.050 -236 K CA 56.750 -236 K N 121.110 -237 H H 8.580 -237 H CA 54.680 -237 H N 124.920 -238 D H 8.350 -238 D CA 54.230 -238 D N 124.700 -239 I H 8.490 -239 I CA 61.030 -239 I N 124.380 -240 I H 8.850 -240 I CA 63.820 -240 I N 127.370 -241 G H 7.330 -241 G CA 45.620 -241 G N 101.960 -242 E H 9.480 -242 E CA 54.480 -242 E N 118.000 -243 F H 8.590 -243 F CA 58.550 -243 F N 117.010 -244 K H 7.760 -244 K CA 54.090 -244 K N 120.350 -245 V H 9.290 -245 V CA 58.800 -245 V N 121.980 -246 P CA 62.540 -247 M H 8.790 -247 M CA 57.030 -247 M N 127.200 -248 N H 8.400 -248 N CA 54.380 -248 N N 116.300 -249 T H 7.600 -249 T CA 61.420 -249 T N 108.450 -250 V H 7.030 -250 V CA 62.120 -250 V N 124.350 -251 D H 8.380 -251 D CA 52.130 -251 D N 127.060 -252 F H 8.430 -252 F CA 60.210 -252 F N 123.360 -253 G H 9.010 -253 G CA 46.060 -253 G N 109.420 -254 H H 7.580 -254 H CA 53.970 -254 H N 115.950 -255 V H 8.490 -255 V CA 63.230 -255 V N 122.980 -256 T H 8.590 -256 T CA 61.930 -256 T N 125.270 -257 E H 8.420 -257 E CA 55.490 -257 E N 126.710 -258 E H 8.150 -258 E CA 54.670 -258 E N 123.680 -259 W H 8.270 -259 W CA 56.100 -259 W N 119.350 -260 R H 9.110 -260 R CA 53.830 -260 R N 121.870 -261 D H 8.240 -261 D CA 54.270 -261 D N 122.500 -262 L H 8.430 -262 L CA 55.310 -262 L N 121.880 -263 Q H 9.050 -263 Q CA 53.620 -263 Q N 119.650 -264 S H 8.520 -264 S CA 58.630 -264 S N 115.900 -265 A H 8.690 -265 A CA 51.860 -265 A N 127.990 -266 E H 8.290 -266 E CA 56.530 -266 E N 121.600 -267 K H 7.900 -267 K CA 57.610 -267 K N 128.050 - -S2 - -pH -7.50 diff --git a/train_model/shifts/R179_bmr4554.tab b/train_model/shifts/R179_bmr4554.tab deleted file mode 100644 index 083fc89..0000000 --- a/train_model/shifts/R179_bmr4554.tab +++ /dev/null @@ -1,912 +0,0 @@ -DATA SEQUENCE MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 M CA 55.500 -1 M CB 32.990 -2 I N 124.250 -2 I H 9.430 -2 I CA 61.220 -2 I CB 39.110 -2 I C 174.390 -3 S N 125.840 -3 S H 9.410 -3 S CA 56.360 -3 S CB 65.640 -3 S C 173.560 -4 L N 121.590 -4 L H 8.500 -4 L CA 53.440 -4 L CB 43.620 -4 L C 175.460 -5 I N 119.190 -5 I H 8.470 -5 I CA 57.930 -5 I CB 41.600 -5 I C 172.950 -6 A N 128.360 -6 A H 8.670 -6 A CA 52.260 -6 A CB 26.620 -6 A C 174.250 -7 A N 127.710 -7 A H 10.410 -7 A CA 50.940 -7 A CB 20.860 -7 A C 174.670 -8 L N 122.680 -8 L H 9.140 -8 L CA 54.010 -8 L CB 45.860 -8 L C 175.930 -9 A N 126.220 -9 A H 8.640 -9 A CA 49.910 -9 A CB 19.390 -9 A C 176.160 -10 V N 118.070 -10 V H 7.640 -10 V CA 65.070 -10 V CB 31.620 -10 V C 177.920 -11 D N 122.540 -11 D H 9.250 -11 D CA 56.030 -11 D CB 38.730 -11 D C 174.860 -12 R N 107.850 -12 R H 8.530 -12 R CA 57.350 -12 R CB 27.620 -12 R C 175.690 -13 V N 120.570 -13 V H 7.100 -13 V CA 66.010 -13 V CB 33.040 -14 I CA 60.760 -14 I CB 41.080 -14 I C 175.530 -15 G N 105.310 -15 G H 7.320 -15 G CA 45.150 -15 G C 170.840 -16 M N 119.530 -16 M H 8.760 -16 M CA 55.330 -16 M CB 34.810 -17 E N 130.490 -17 E H 10.200 -17 E CA 57.600 -17 E CB 27.040 -17 E C 175.530 -18 N N 114.870 -18 N H 9.780 -18 N CA 54.280 -18 N CB 38.740 -18 N C 175.530 -19 A N 119.860 -19 A H 7.570 -19 A CA 50.360 -19 A CB 22.170 -19 A C 176.320 -20 M N 120.730 -20 M H 8.540 -20 M CA 52.910 -20 M CB 32.110 -21 P CA 62.530 -21 P CB 28.910 -21 P C 173.840 -22 W N 116.190 -22 W H 7.260 -22 W CA 57.270 -22 W CB 29.000 -22 W C 173.600 -23 N N 116.710 -23 N H 8.940 -23 N CA 53.310 -23 N CB 40.180 -23 N C 173.050 -24 L N 126.380 -24 L H 9.390 -24 L CA 51.660 -24 L CB 43.750 -25 P CA 65.310 -25 P CB 31.480 -25 P C 179.250 -26 A N 120.880 -26 A H 9.440 -26 A CA 55.060 -26 A CB 19.300 -26 A C 181.340 -27 D N 117.370 -27 D H 7.740 -27 D CA 57.070 -27 D CB 43.400 -27 D C 177.550 -28 L N 118.720 -28 L H 7.570 -28 L CA 58.200 -28 L CB 40.320 -28 L C 180.270 -29 A N 120.470 -29 A H 7.730 -29 A CA 55.080 -29 A CB 18.040 -29 A C 178.750 -30 W N 123.530 -30 W H 7.310 -30 W CA 59.970 -30 W CB 29.990 -30 W C 177.690 -31 F N 122.910 -31 F H 9.370 -31 F CA 63.300 -31 F CB 38.860 -31 F C 179.480 -32 K N 121.670 -32 K H 8.560 -32 K CA 60.450 -32 K CB 32.510 -32 K C 177.970 -33 R N 116.510 -33 R H 7.880 -33 R CA 58.680 -33 R CB 29.760 -33 R C 178.390 -34 N N 111.550 -34 N H 7.100 -34 N CA 54.500 -34 N CB 39.250 -35 T N 106.750 -35 T H 7.140 -35 T CA 61.820 -35 T CB 70.530 -35 T C 174.440 -36 L N 124.420 -36 L H 7.180 -36 L CA 57.050 -36 L CB 41.820 -36 L C 173.950 -37 N N 115.880 -37 N H 8.430 -37 N CA 54.680 -37 N CB 37.510 -37 N C 173.340 -38 K N 119.870 -38 K H 7.690 -38 K CA 54.160 -38 K CB 34.500 -39 P CA 62.490 -39 P CB 32.280 -39 P C 175.550 -40 V N 111.750 -40 V H 8.530 -40 V CA 56.580 -40 V CB 34.220 -40 V C 173.670 -41 I N 121.340 -41 I H 8.480 -41 I CA 59.470 -41 I CB 40.670 -41 I C 174.790 -42 M N 123.400 -42 M H 9.040 -42 M CA 52.190 -42 M CB 39.630 -42 M C 174.510 -43 G N 105.540 -43 G H 9.050 -43 G CA 44.360 -43 G C 175.090 -44 R N 118.870 -44 R H 7.630 -44 R CA 61.010 -44 R CB 30.060 -44 R C 178.510 -45 H N 113.720 -45 H H 7.430 -45 H CA 57.910 -45 H CB 27.040 -45 H C 178.130 -46 T N 121.280 -46 T H 8.080 -46 T CA 68.760 -46 T CB 68.760 -46 T C 176.370 -47 W N 123.440 -47 W H 8.330 -47 W CA 59.640 -47 W CB 30.270 -47 W C 177.090 -48 E N 117.930 -48 E H 8.200 -48 E CA 58.880 -48 E CB 28.570 -48 E C 178.550 -49 S N 114.410 -49 S H 7.870 -49 S CA 60.480 -49 S CB 63.560 -49 S C 175.860 -50 I N 120.220 -50 I H 7.960 -50 I CA 64.620 -50 I CB 39.010 -50 I C 179.200 -51 G N 106.620 -51 G H 7.680 -51 G CA 46.130 -51 G C 172.490 -52 R N 117.070 -52 R H 6.870 -52 R CA 53.640 -52 R CB 29.820 -53 P CA 62.060 -53 P CB 31.800 -53 P C 177.000 -54 L N 126.410 -54 L H 9.880 -54 L CA 53.220 -54 L CB 40.840 -55 P C 179.700 -56 G N 112.630 -56 G H 7.680 -56 G CA 46.760 -56 G C 173.120 -57 R N 117.050 -57 R H 7.210 -57 R CA 53.940 -57 R CB 35.030 -57 R C 174.740 -58 K N 123.660 -58 K H 8.060 -58 K CA 56.640 -58 K CB 32.190 -58 K C 175.020 -59 N N 125.150 -59 N H 9.060 -59 N CA 52.940 -59 N CB 41.140 -59 N C 172.600 -60 I N 126.250 -60 I H 8.880 -60 I CA 59.740 -60 I CB 39.040 -60 I C 172.510 -61 I N 127.230 -61 I H 8.880 -61 I CA 57.660 -61 I CB 37.030 -61 I C 175.830 -62 L N 125.530 -62 L H 8.220 -62 L CA 53.760 -62 L CB 42.890 -62 L C 175.690 -63 S N 114.870 -63 S H 8.690 -63 S CA 58.650 -63 S CB 65.000 -63 S C 174.300 -64 S N 122.870 -64 S H 10.220 -64 S CA 60.470 -64 S CB 64.410 -64 S C 175.070 -65 Q N 123.130 -65 Q H 8.650 -65 Q CA 53.120 -65 Q CB 29.500 -66 P CA 62.820 -66 P CB 32.000 -66 P C 177.300 -67 G N 109.560 -67 G H 8.130 -67 G CA 42.540 -67 G C 174.460 -68 T N 106.290 -68 T H 5.750 -68 T CA 60.300 -68 T CB 69.160 -68 T C 174.300 -69 D N 120.440 -69 D H 7.430 -69 D CA 55.270 -69 D CB 41.820 -69 D C 176.340 -70 D N 127.030 -70 D H 9.040 -70 D CA 55.260 -70 D CB 40.270 -70 D C 177.160 -71 R N 118.340 -71 R H 8.990 -71 R CA 57.300 -71 R CB 31.980 -71 R C 176.070 -72 V N 108.600 -72 V H 7.290 -72 V CA 58.150 -72 V CB 33.490 -72 V C 173.020 -73 T N 117.350 -73 T H 8.090 -73 T CA 62.710 -73 T CB 70.240 -73 T C 171.980 -74 W N 128.950 -74 W H 8.910 -74 W CA 56.030 -74 W CB 28.860 -74 W C 176.790 -75 V N 116.730 -75 V H 9.200 -75 V CA 58.940 -75 V CB 35.910 -75 V C 174.810 -76 K N 115.690 -76 K H 8.280 -76 K CA 55.540 -76 K CB 34.090 -76 K C 175.580 -77 S N 108.860 -77 S H 7.220 -77 S CA 57.190 -77 S CB 66.700 -77 S C 174.020 -78 V N 122.800 -78 V H 8.970 -78 V CA 67.090 -78 V CB 31.430 -78 V C 177.320 -79 D N 118.180 -79 D H 8.620 -79 D CA 57.580 -79 D CB 39.710 -79 D C 180.040 -80 E N 120.740 -80 E H 8.000 -80 E CA 59.190 -80 E CB 30.720 -80 E C 179.230 -81 A N 123.010 -81 A H 8.260 -81 A CA 55.480 -81 A CB 17.950 -81 A C 177.920 -82 I N 116.180 -82 I H 8.030 -82 I CA 65.670 -82 I CB 38.700 -82 I C 180.410 -83 A N 123.810 -83 A H 8.180 -83 A CA 54.970 -83 A CB 17.960 -83 A C 180.480 -84 A N 119.450 -84 A H 8.070 -84 A CA 53.770 -84 A CB 18.060 -84 A C 177.110 -85 C N 114.500 -85 C H 7.400 -85 C CA 62.010 -85 C CB 27.840 -85 C C 175.350 -86 G N 103.210 -86 G H 7.290 -86 G CA 44.910 -86 G C 173.230 -87 D N 122.270 -87 D H 8.660 -87 D CA 53.200 -87 D CB 39.500 -87 D C 175.370 -88 V N 115.080 -88 V H 7.320 -88 V CA 57.900 -88 V CB 32.310 -89 P CA 64.510 -89 P CB 32.190 -89 P C 177.810 -90 E N 116.720 -90 E H 7.730 -90 E CA 55.810 -90 E CB 32.840 -90 E C 173.320 -91 I N 130.210 -91 I H 8.850 -91 I CA 61.270 -91 I CB 41.380 -91 I C 173.790 -92 M N 121.600 -92 M H 7.970 -92 M CA 51.920 -92 M CB 30.100 -92 M C 174.040 -93 V N 125.410 -93 V H 9.320 -93 V CA 62.080 -93 V CB 31.430 -93 V C 177.180 -94 I N 118.590 -94 I H 8.550 -94 I CA 60.990 -94 I CB 37.660 -94 I C 173.530 -95 G N 102.800 -95 G H 6.060 -95 G CA 41.340 -95 G C 174.530 -96 G N 112.610 -96 G H 7.700 -96 G CA 46.510 -96 G C 173.880 -97 G N 108.580 -97 G H 7.420 -97 G CA 49.390 -97 G C 175.370 -98 R N 123.740 -98 R H 9.880 -98 R CA 58.350 -98 R CB 29.660 -98 R C 180.900 -99 V N 123.080 -99 V H 7.500 -99 V CA 68.540 -99 V CB 31.520 -99 V C 178.850 -100 Y N 120.290 -100 Y H 9.620 -100 Y CA 60.150 -100 Y CB 37.950 -100 Y C 178.320 -101 E N 116.010 -101 E H 8.180 -101 E CA 59.920 -101 E CB 29.670 -101 E C 178.570 -102 Q N 114.180 -102 Q H 7.300 -102 Q CA 57.880 -102 Q CB 32.710 -102 Q C 177.410 -103 F N 113.720 -103 F H 8.190 -103 F CA 60.470 -103 F CB 41.520 -103 F C 177.130 -104 L N 123.450 -104 L H 8.540 -104 L CA 60.920 -104 L CB 38.240 -105 P CA 65.330 -105 P CB 31.200 -105 P C 177.440 -106 K N 113.040 -106 K H 7.440 -106 K CA 55.560 -106 K CB 34.590 -106 K C 176.020 -107 A N 122.760 -107 A H 8.010 -107 A CA 52.480 -107 A CB 20.930 -108 Q N 118.400 -108 Q H 9.320 -108 Q CA 55.570 -108 Q CB 31.520 -108 Q C 175.440 -109 K N 120.950 -109 K H 7.820 -109 K CA 56.010 -109 K CB 36.890 -109 K C 174.090 -110 L N 121.720 -110 L H 9.020 -110 L CA 52.960 -110 L CB 44.450 -110 L C 174.720 -111 Y N 122.150 -111 Y H 9.410 -111 Y CA 56.290 -111 Y CB 38.430 -111 Y C 174.160 -112 L N 122.570 -112 L H 9.730 -112 L CA 52.710 -112 L CB 45.110 -112 L C 175.620 -113 T N 117.840 -113 T H 8.080 -113 T CA 60.150 -113 T CB 68.810 -113 T C 173.370 -114 H N 126.210 -114 H H 9.290 -114 H CA 55.080 -114 H CB 30.890 -114 H C 175.790 -115 I N 127.230 -115 I H 9.130 -115 I CA 60.730 -115 I CB 39.210 -115 I C 176.790 -116 D N 130.010 -116 D H 8.410 -116 D CA 53.500 -116 D CB 38.490 -116 D C 173.880 -117 A N 124.300 -117 A H 7.800 -117 A CA 51.040 -117 A CB 20.290 -117 A C 174.530 -118 E N 123.530 -118 E H 8.630 -118 E CA 55.270 -118 E CB 29.170 -118 E C 175.280 -119 V N 119.860 -119 V H 8.280 -119 V CA 58.720 -119 V CB 35.310 -119 V C 174.740 -120 E N 124.270 -120 E H 8.470 -120 E CA 56.400 -120 E CB 30.240 -120 E C 175.950 -121 G N 107.310 -121 G H 8.590 -121 G CA 45.960 -121 G C 172.840 -122 D N 116.660 -122 D H 8.880 -122 D CA 52.180 -122 D CB 42.330 -122 D C 176.270 -123 T N 115.720 -123 T H 7.540 -123 T CA 62.790 -123 T CB 72.980 -123 T C 172.810 -124 H N 127.060 -124 H H 9.620 -124 H CA 56.540 -124 H CB 33.600 -124 H C 174.000 -125 F N 125.070 -125 F H 9.360 -125 F CA 57.070 -125 F CB 41.780 -126 P CA 62.500 -126 P CB 31.980 -126 P C 173.910 -127 D N 117.760 -127 D H 8.230 -127 D CA 54.280 -127 D CB 40.590 -127 D C 173.420 -128 Y N 119.860 -128 Y H 7.560 -128 Y CA 55.360 -128 Y CB 39.190 -128 Y C 173.560 -129 E N 123.760 -129 E H 8.910 -129 E CA 53.120 -129 E CB 29.710 -130 P CA 65.980 -130 P CB 32.200 -130 P C 178.460 -131 D N 114.990 -131 D H 9.230 -131 D CA 56.550 -131 D CB 39.950 -131 D C 176.070 -132 D N 118.070 -132 D H 8.260 -132 D CA 55.000 -132 D CB 41.310 -132 D C 175.110 -133 W N 119.990 -133 W H 7.840 -133 W CA 56.040 -133 W CB 34.120 -133 W C 173.910 -134 E N 123.080 -134 E H 9.640 -134 E CA 54.290 -134 E CB 32.490 -134 E C 175.760 -135 S N 121.720 -135 S H 9.160 -135 S CA 58.640 -135 S CB 62.300 -135 S C 176.230 -136 V N 122.130 -136 V H 9.080 -136 V CA 60.940 -136 V CB 32.460 -136 V C 175.860 -137 F N 123.970 -137 F H 7.940 -137 F CA 58.400 -137 F CB 42.870 -137 F C 173.660 -138 S N 119.700 -138 S H 7.680 -138 S CA 57.100 -138 S CB 64.230 -138 S C 173.210 -139 E N 126.240 -139 E H 8.780 -139 E CA 56.050 -139 E CB 34.860 -139 E C 173.880 -140 F N 129.050 -140 F H 8.780 -140 F CA 58.680 -140 F CB 40.350 -140 F C 174.510 -141 H N 123.230 -141 H H 8.200 -141 H CA 54.270 -141 H CB 31.780 -141 H C 172.260 -142 D N 120.410 -142 D H 8.170 -142 D CA 53.290 -142 D CB 42.440 -142 D C 175.740 -143 A N 122.240 -143 A H 8.220 -143 A CA 53.010 -143 A CB 19.120 -143 A C 177.160 -144 D N 121.320 -144 D H 9.150 -144 D CA 53.000 -144 D CB 41.850 -144 D C 177.200 -145 A N 118.060 -145 A H 8.290 -145 A CA 55.000 -145 A CB 18.180 -145 A C 178.780 -146 Q N 113.210 -146 Q H 7.970 -146 Q CA 56.560 -146 Q CB 30.920 -146 Q C 175.070 -147 N N 119.730 -147 N H 8.260 -147 N CA 52.370 -147 N CB 41.080 -147 N C 173.580 -148 S N 117.120 -148 S H 9.020 -148 S CA 60.740 -148 S CB 63.300 -148 S C 172.490 -149 H N 117.460 -149 H H 6.930 -149 H CA 53.730 -149 H CB 33.810 -149 H C 173.810 -150 S N 113.950 -150 S H 8.730 -150 S CA 58.410 -150 S CB 64.340 -150 S C 173.120 -151 Y N 114.810 -151 Y H 7.650 -151 Y CA 54.790 -151 Y CB 39.200 -151 Y C 172.190 -152 C N 118.640 -152 C H 8.320 -152 C CA 55.240 -152 C CB 30.100 -152 C C 174.070 -153 F N 128.560 -153 F H 8.390 -153 F CA 55.570 -153 F CB 40.100 -153 F C 175.020 -154 E N 124.360 -154 E H 9.870 -154 E CA 54.510 -154 E CB 35.070 -154 E C 174.560 -155 I N 123.860 -155 I H 8.700 -155 I CA 60.150 -155 I CB 40.250 -155 I C 175.110 -156 L N 125.990 -156 L H 9.320 -156 L CA 53.280 -156 L CB 45.650 -156 L C 175.860 -157 E N 119.700 -157 E H 9.380 -157 E CA 54.470 -157 E CB 33.560 -157 E C 176.210 -158 R N 127.230 -158 R H 8.320 -158 R CA 57.370 -158 R CB 30.700 -158 R C 176.410 -159 R N 131.680 -159 R H 8.040 -159 R CA 58.730 -159 R CB 30.960 - -S2 -1 0.829511423334 M -2 0.838754422872 I -3 0.865451883639 S -4 0.887789993484 L -5 0.910575084362 I -6 0.914627603618 A -7 0.909668800503 A -8 0.886859151933 L -9 0.865390918466 A -10 0.849040420631 V -11 0.849926685592 D -12 0.856151648251 R -13 0.869708849699 V -14 0.86963329643 I -15 0.87379121294 G -16 0.860504484586 M -17 0.866855268163 E -18 0.858451252168 N -19 0.869955662895 A -20 0.864544012075 M -21 0.867887475756 P -22 0.865281827048 W -23 0.873072273267 N -24 0.890074298016 L -25 0.908070024795 P -26 0.922747994194 A -27 0.925869368813 D -28 0.916635035645 L -29 0.911854087742 A -30 0.911366596767 W -31 0.919849693413 F -32 0.911616715188 K -33 0.888088387325 R -34 0.867198398364 N -35 0.852272584396 T -36 0.852554241409 L -37 0.83371830573 N -38 0.847849122086 K -39 0.863805023315 P -40 0.90957345751 V -41 0.913772882916 I -42 0.918665391667 M -43 0.912472574986 G -44 0.924310175641 R -45 0.924746254425 H -46 0.922012774289 T -47 0.887688340674 W -48 0.872905299906 E -49 0.850491910995 S -50 0.852907227742 I -51 0.834841289346 G -52 0.832857316013 R -53 0.837199012213 P -54 0.855116233235 L -55 0.876886910631 P -56 0.877767329069 G -57 0.873789065776 R -58 0.860868479299 K -59 0.871070785871 N -60 0.879505664045 I -61 0.861656055815 I -62 0.827659651454 L -63 0.781579020546 S -64 0.763552681902 S -65 0.727160378482 Q -66 0.745858145878 P -67 0.781849325388 G -68 0.85872041847 T -69 0.880933647675 D -70 0.889765038203 D -71 0.883742413174 R -72 0.891297470101 V -73 0.881054951949 T -74 0.878352616444 W -75 0.87735472442 V -76 0.876435702401 K -77 0.891508577234 S -78 0.904832897912 V -79 0.920970816813 D -80 0.916036007838 E -81 0.906863724288 A -82 0.900241720289 I -83 0.886452002598 A -84 0.859124532447 A -85 0.830791919522 C -86 0.812793160777 G -87 0.805600207774 D -88 0.819461005938 V -89 0.835328738772 P -90 0.86892096375 E -91 0.879773628068 I -92 0.888222358721 M -93 0.885138670107 V -94 0.887431536166 I -95 0.89524408778 G -96 0.901015351966 G -97 0.915772370719 G -98 0.925872031223 R -99 0.933136121873 V -100 0.924898680681 Y -101 0.916216732275 E -102 0.915277658166 Q -103 0.915208825443 F -104 0.911992465029 L -105 0.861185390182 P -106 0.813778576228 K -107 0.783357912039 A -108 0.807466778791 Q -109 0.845393893102 K -110 0.882416579447 L -111 0.890387036426 Y -112 0.888993127726 L -113 0.858757036451 T -114 0.823663938171 H -115 0.805408935595 I -116 0.801893026019 D -117 0.830670783971 A -118 0.821916551661 E -119 0.820396430446 V -120 0.765226203499 E -121 0.772129420221 G -122 0.790574700408 D -123 0.850828736985 T -124 0.870404580043 H -125 0.864964119532 F -126 0.859764955586 P -127 0.851249362501 D -128 0.855730259189 Y -129 0.85934504954 E -130 0.867546470836 P -131 0.876093225923 D -132 0.874501856542 D -133 0.87682806635 W -134 0.859013566592 E -135 0.847597698983 S -136 0.824415765119 V -137 0.827499674892 F -138 0.825785400637 S -139 0.838237791516 E -140 0.828557629984 F -141 0.807458024547 H -142 0.783182686528 D -143 0.775819202902 A -144 0.795255413221 D -145 0.807100449268 A -146 0.815126795359 Q -147 0.827804438898 N -148 0.840677545409 S -149 0.863787704561 H -150 0.862040884328 S -151 0.876986185141 Y -152 0.872467152719 C -153 0.875300067863 F -154 0.876976872639 E -155 0.875514776663 I -156 0.861883497949 L -157 0.82785132441 E -158 0.785752451068 R -159 0.764888652231 R - -pH -7.60 diff --git a/train_model/shifts/R180_bmr5740.tab b/train_model/shifts/R180_bmr5740.tab deleted file mode 100644 index bf89a13..0000000 --- a/train_model/shifts/R180_bmr5740.tab +++ /dev/null @@ -1,769 +0,0 @@ -DATA SEQUENCE MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLDKPVIMGRHESIGRPLGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 M CA 55.430 -1 M CB 33.100 -1 M CG 30.230 -2 I CA 61.380 -2 I CB 39.220 -2 I CD1 13.530 -2 I CG1 28.960 -2 I CG2 17.690 -2 I H 9.500 -2 I N 124.820 -3 S CA 56.340 -3 S CB 65.480 -3 S H 9.460 -3 S N 126.120 -4 L CA 53.770 -4 L CB 43.800 -4 L CD1 26.050 -4 L CD2 25.600 -4 L CG 29.440 -4 L H 8.620 -4 L N 121.910 -5 I CA 57.970 -5 I CB 43.320 -5 I CD1 14.930 -5 I CG2 16.160 -5 I H 8.650 -5 I N 120.300 -6 A CA 52.680 -6 A CB 25.790 -6 A H 8.700 -6 A N 126.520 -7 A CA 50.580 -7 A CB 20.980 -7 A H 9.300 -7 A N 125.030 -8 L CA 54.030 -8 L CB 45.460 -8 L CD1 25.740 -8 L CG 28.960 -8 L H 9.210 -8 L N 123.510 -9 A CA 49.880 -9 A CB 19.420 -9 A H 8.560 -9 A N 125.880 -10 V CA 65.020 -10 V CB 31.600 -10 V CG1 21.090 -10 V CG2 22.940 -10 V H 7.650 -10 V N 118.220 -11 D CA 56.080 -11 D CB 38.990 -11 D H 9.120 -11 D N 122.850 -12 R CA 57.490 -12 R CB 27.540 -12 R H 8.550 -12 R N 107.430 -13 V CA 65.620 -13 V CB 32.970 -13 V H 7.190 -13 V N 120.750 -14 I CA 60.160 -14 I CB 41.840 -15 G CA 45.890 -15 G H 7.640 -15 G N 109.480 -16 M CA 55.400 -16 M CB 34.740 -16 M H 8.610 -16 M N 119.440 -17 E CA 57.980 -17 E CB 26.910 -17 E CG 36.670 -18 N CA 54.210 -18 N CB 38.640 -18 N H 9.460 -18 N N 114.730 -19 A CA 50.630 -19 A CB 21.560 -19 A H 7.790 -19 A N 121.200 -20 M CA 52.230 -20 M CB 32.220 -20 M H 8.350 -20 M N 119.850 -21 P CA 62.790 -21 P CB 29.260 -22 W CA 57.190 -22 W CB 28.300 -22 W H 7.350 -22 W N 116.130 -23 N CA 53.720 -23 N CB 40.380 -23 N H 9.000 -23 N N 117.460 -24 L CA 51.290 -24 L CB 44.570 -24 L H 9.600 -24 L N 125.570 -25 P CA 65.540 -25 P CB 31.480 -25 P CD 50.790 -25 P CG 27.670 -26 A CA 55.230 -26 A CB 19.210 -26 A H 9.330 -26 A N 120.370 -27 D CA 56.390 -27 D CB 43.700 -27 D H 7.540 -27 D N 118.470 -28 L CA 57.660 -28 L CB 40.760 -28 L CD1 24.490 -28 L CD2 21.920 -28 L CG 26.760 -28 L H 7.670 -28 L N 121.510 -29 A CA 55.130 -29 A CB 17.720 -29 A H 7.920 -29 A N 120.820 -30 W CA 60.170 -30 W CB 29.150 -30 W H 7.520 -30 W N 124.210 -31 F CA 61.310 -31 F CB 38.080 -31 F H 9.110 -31 F N 123.560 -32 K CA 60.380 -32 K CB 32.450 -32 K CD 29.790 -32 K CE 42.170 -32 K CG 24.920 -32 K H 8.750 -32 K N 124.340 -33 R CA 59.040 -33 R CB 29.750 -33 R CD 43.690 -33 R CG 26.370 -33 R H 8.160 -33 R N 117.230 -34 N CA 54.570 -34 N CB 39.150 -34 N H 7.160 -34 N N 111.620 -35 T CA 62.020 -35 T CB 70.370 -35 T CG2 20.490 -35 T H 7.210 -35 T N 107.490 -36 L CA 57.050 -36 L CB 42.260 -36 L CD1 24.230 -36 L CG 26.270 -36 L H 7.570 -36 L N 122.000 -37 D CA 54.990 -37 D CB 37.470 -37 D H 7.950 -37 D N 113.410 -38 K CA 54.060 -38 K CB 33.950 -38 K H 7.970 -38 K N 119.780 -39 P CA 62.200 -39 P CB 32.140 -39 P CD 49.140 -39 P CG 28.610 -40 V CA 56.770 -40 V CB 34.040 -40 V CG1 19.330 -40 V CG2 21.900 -40 V H 8.790 -40 V N 113.320 -41 I CA 59.510 -41 I CB 40.410 -41 I CD1 14.310 -41 I CG1 26.570 -41 I CG2 17.110 -41 I H 8.520 -41 I N 121.810 -42 M CA 52.150 -42 M CB 40.520 -42 M CG 31.480 -42 M H 9.130 -42 M N 124.070 -43 G CA 44.310 -43 G H 9.260 -43 G N 105.820 -44 R CA 61.000 -44 R CB 30.250 -44 R H 7.720 -44 R N 119.420 -45 H H 7.500 -45 H N 112.770 -48 E CA 59.030 -48 E CB 28.840 -48 E CG 37.350 -49 S CA 60.540 -49 S CB 63.570 -49 S H 7.840 -49 S N 114.190 -50 I CA 65.010 -50 I CB 38.750 -50 I CD1 13.780 -50 I CG1 27.630 -50 I CG2 17.060 -50 I H 7.710 -50 I N 122.950 -51 G CA 45.760 -51 G H 7.620 -51 G N 104.500 -52 R CA 53.210 -52 R CB 28.780 -52 R H 6.870 -52 R N 116.190 -53 P CA 61.620 -53 P CB 31.340 -53 P CD 49.430 -53 P CG 27.800 -54 L CA 52.010 -54 L CB 40.570 -54 L H 9.480 -54 L N 126.300 -56 G CA 46.690 -57 R CA 54.520 -57 R CB 36.010 -57 R CD 43.150 -57 R CG 27.840 -57 R H 7.320 -57 R N 118.310 -58 K CA 56.150 -58 K CB 32.450 -58 K CD 29.550 -58 K CE 42.000 -58 K CG 24.980 -58 K H 7.510 -58 K N 123.730 -59 N CA 53.490 -59 N CB 40.790 -59 N H 9.160 -59 N N 126.590 -60 I CA 60.100 -60 I CB 39.310 -60 I CD1 15.850 -60 I CG1 27.810 -60 I CG2 18.710 -60 I H 8.810 -60 I N 126.630 -61 I CA 58.120 -61 I CB 37.400 -61 I CD1 11.660 -61 I CG1 27.710 -61 I CG2 18.950 -61 I H 8.880 -61 I N 127.680 -62 L CA 53.640 -62 L CB 43.100 -62 L CD1 26.210 -62 L CD2 24.570 -62 L CG 26.150 -62 L H 8.410 -62 L N 126.010 -63 S CA 58.830 -63 S CB 64.720 -63 S H 8.730 -63 S N 115.750 -64 S CA 60.600 -64 S CB 64.010 -64 S H 10.240 -64 S N 122.900 -65 Q CA 52.960 -65 Q CB 29.550 -65 Q H 8.700 -65 Q N 123.070 -66 P CA 62.850 -66 P CB 31.910 -66 P CD 50.240 -66 P CG 27.340 -67 G CA 42.680 -67 G H 7.570 -67 G N 108.940 -68 T CA 60.430 -68 T CB 69.120 -68 T CG2 20.870 -68 T H 6.130 -68 T N 106.420 -69 D CA 55.140 -69 D CB 43.910 -69 D H 7.370 -69 D N 120.520 -70 D CA 55.090 -70 D CB 40.320 -70 D H 8.880 -70 D N 126.770 -71 R CA 57.370 -71 R CB 31.600 -71 R CD 43.650 -71 R CG 25.690 -71 R H 8.910 -71 R N 118.450 -72 V CA 58.280 -72 V CB 33.290 -72 V CG1 22.490 -72 V CG2 16.470 -72 V H 7.280 -72 V N 108.430 -73 T CA 62.930 -73 T CB 70.370 -73 T CG2 21.010 -73 T H 7.970 -73 T N 117.310 -74 W CA 56.090 -74 W CB 29.040 -74 W H 8.790 -74 W N 129.030 -75 V CA 58.820 -75 V CB 35.780 -75 V CG1 22.000 -75 V CG2 17.940 -75 V H 9.230 -75 V N 116.620 -76 K CA 55.570 -76 K CB 34.190 -76 K CD 29.230 -76 K CE 41.900 -76 K CG 24.090 -76 K H 8.350 -76 K N 116.150 -77 S CA 57.090 -77 S CB 66.470 -77 S H 7.280 -77 S N 109.000 -78 V CA 67.210 -78 V CB 31.640 -78 V CG1 22.340 -78 V CG2 19.740 -78 V H 8.960 -78 V N 122.670 -79 D CA 57.690 -79 D CB 39.970 -79 D H 8.480 -79 D N 118.180 -80 E CA 59.120 -80 E CB 30.780 -80 E CG 36.780 -80 E H 8.010 -80 E N 120.800 -81 A CA 55.540 -81 A CB 17.970 -81 A H 8.260 -81 A N 122.670 -82 I CA 65.490 -82 I CB 38.340 -82 I CD1 12.970 -82 I CG1 29.430 -82 I CG2 16.420 -82 I H 8.060 -82 I N 116.160 -83 A CA 55.170 -83 A CB 17.870 -83 A H 8.210 -83 A N 124.210 -84 A CA 53.750 -84 A CB 18.100 -84 A H 8.100 -84 A N 119.500 -85 C CA 61.900 -85 C CB 27.950 -85 C H 7.490 -85 C N 114.670 -86 G CA 45.180 -86 G H 7.290 -86 G N 103.300 -87 D CA 53.480 -87 D CB 39.640 -87 D H 8.570 -87 D N 122.540 -88 V CA 58.300 -88 V CB 31.980 -88 V H 7.290 -88 V N 114.580 -89 P CA 64.720 -89 P CB 31.910 -89 P CD 50.740 -89 P CG 27.200 -90 E CA 55.840 -90 E CB 32.900 -90 E CG 36.120 -90 E H 7.800 -90 E N 117.150 -91 I CA 61.100 -91 I CB 41.280 -91 I CD1 13.590 -91 I CG1 27.620 -91 I CG2 17.540 -91 I H 8.840 -91 I N 130.200 -92 M CA 51.820 -92 M CB 30.220 -92 M CG 31.870 -92 M H 7.960 -92 M N 122.030 -93 V CA 62.190 -93 V CB 31.450 -93 V CG1 21.930 -93 V CG2 19.790 -93 V H 9.430 -93 V N 125.110 -94 I CA 60.650 -94 I CB 38.940 -94 I CD1 15.300 -94 I CG2 17.090 -94 I H 9.010 -94 I N 119.740 -95 G CA 41.310 -95 G H 6.250 -95 G N 103.200 -96 G CA 46.730 -96 G H 8.290 -96 G N 111.840 -97 G CA 49.130 -98 R CA 58.360 -98 R CB 29.610 -98 R CD 43.000 -98 R CG 26.980 -98 R H 9.300 -98 R N 122.400 -99 V CA 68.080 -99 V CB 31.710 -99 V CG1 24.110 -99 V CG2 22.010 -99 V H 7.370 -99 V N 122.220 -100 Y CA 60.430 -100 Y CB 37.870 -100 Y H 9.590 -100 Y N 119.650 -101 E CA 60.050 -101 E CB 29.770 -101 E CG 36.070 -101 E H 8.120 -101 E N 116.130 -102 Q CA 58.200 -102 Q CB 32.510 -102 Q CG 36.340 -102 Q H 7.290 -102 Q N 114.300 -103 F CA 60.570 -103 F CB 41.760 -103 F H 8.060 -103 F N 113.370 -104 L CA 60.880 -104 L CB 38.740 -104 L H 8.430 -104 L N 123.670 -105 P CA 65.500 -105 P CB 31.440 -105 P CD 50.550 -105 P CG 27.980 -106 K CA 55.390 -106 K CB 34.650 -106 K CD 29.190 -106 K CE 41.620 -106 K CG 24.910 -106 K H 7.500 -106 K N 112.960 -107 A CA 52.380 -107 A CB 21.160 -107 A H 8.000 -107 A N 122.410 -108 Q CA 55.750 -108 Q CB 31.590 -108 Q CG 34.690 -108 Q H 9.290 -108 Q N 118.520 -109 K CA 56.030 -109 K CB 36.870 -109 K CD 30.190 -109 K CE 42.480 -109 K CG 25.660 -109 K H 7.860 -109 K N 120.710 -110 L CA 53.000 -110 L CB 44.500 -110 L CD1 24.820 -110 L CD2 23.290 -110 L H 9.100 -110 L N 122.130 -111 Y CA 55.970 -111 Y CB 38.450 -111 Y H 9.540 -111 Y N 122.560 -112 L CA 52.820 -112 L CB 44.630 -112 L CD1 25.770 -112 L CD2 21.690 -112 L H 9.670 -112 L N 123.590 -113 T CA 60.020 -113 T CB 69.080 -113 T CG2 22.060 -113 T H 8.370 -113 T N 118.040 -114 H CA 54.800 -114 H CB 30.500 -114 H H 9.300 -114 H N 126.570 -115 I CA 60.850 -115 I CB 39.630 -115 I CD1 12.570 -115 I CG1 26.580 -115 I CG2 16.910 -115 I H 9.180 -115 I N 127.410 -116 D CA 53.510 -116 D CB 38.670 -116 D H 8.390 -116 D N 130.210 -117 A CA 51.270 -117 A CB 20.610 -117 A H 7.820 -117 A N 124.420 -118 E CA 55.440 -118 E CB 29.180 -118 E CG 36.230 -118 E H 8.610 -118 E N 124.200 -119 V CA 58.690 -119 V CB 35.260 -119 V CG1 21.640 -119 V CG2 18.690 -119 V H 8.220 -119 V N 119.170 -120 E CA 56.340 -120 E CB 30.110 -120 E CG 36.270 -120 E H 8.430 -120 E N 124.220 -121 G CA 45.920 -121 G H 8.420 -121 G N 106.930 -122 D CA 52.520 -122 D CB 42.150 -122 D H 8.630 -122 D N 116.520 -123 T H 7.520 -123 T N 114.200 -124 H CA 56.450 -124 H CB 33.060 -125 F CA 56.700 -125 F CB 41.380 -125 F H 9.210 -125 F N 125.100 -126 P CA 62.530 -126 P CB 31.890 -126 P CD 49.870 -126 P CG 26.930 -127 D CA 54.510 -127 D CB 40.620 -127 D H 8.130 -127 D N 117.810 -128 Y CA 55.330 -128 Y CB 39.300 -128 Y H 7.500 -128 Y N 119.220 -129 E CA 53.200 -129 E CB 29.640 -129 E H 8.850 -129 E N 123.490 -130 P CA 66.180 -130 P CB 31.840 -130 P CD 51.030 -130 P CG 27.180 -131 D CA 56.400 -131 D CB 40.170 -131 D H 9.030 -131 D N 114.930 -132 D CA 55.210 -132 D CB 41.290 -133 W CA 56.200 -133 W CB 33.970 -133 W H 7.840 -133 W N 119.640 -134 E CA 54.350 -134 E CB 32.540 -134 E CG 35.630 -134 E H 9.620 -134 E N 122.970 -135 S CA 58.620 -135 S CB 62.110 -135 S H 9.070 -135 S N 121.530 -136 V CA 61.090 -136 V CB 32.510 -136 V CG1 20.830 -136 V CG2 18.050 -136 V H 9.110 -136 V N 121.770 -137 F CA 58.430 -137 F CB 42.900 -137 F H 7.940 -137 F N 123.580 -138 S CA 57.070 -138 S CB 64.700 -138 S H 7.580 -138 S N 119.810 -139 E CA 56.430 -139 E CB 34.990 -139 E CG 37.110 -139 E H 8.750 -139 E N 125.660 -140 F CA 58.570 -140 F CB 40.610 -140 F H 8.690 -140 F N 129.370 -141 H CA 54.220 -141 H CB 31.360 -141 H H 8.060 -141 H N 123.320 -142 D CA 53.370 -142 D CB 42.370 -142 D H 8.040 -142 D N 120.540 -143 A CA 52.830 -143 A CB 18.930 -143 A H 8.160 -143 A N 122.690 -144 D CA 53.060 -144 D CB 41.540 -144 D H 8.950 -144 D N 120.820 -145 A CA 54.980 -145 A CB 18.400 -145 A H 8.190 -145 A N 117.940 -146 Q CA 56.550 -146 Q CB 31.040 -146 Q CG 34.650 -146 Q H 8.080 -146 Q N 113.370 -147 N CA 52.910 -147 N CB 41.020 -147 N H 8.240 -147 N N 119.690 -148 S CA 61.470 -148 S CB 63.490 -148 S H 8.970 -148 S N 117.330 -149 H CA 54.870 -149 H CB 34.930 -149 H H 7.120 -149 H N 117.750 -150 S CA 58.580 -150 S CB 64.090 -150 S H 8.690 -150 S N 113.670 -151 Y CA 54.820 -151 Y CB 39.040 -151 Y H 7.700 -151 Y N 115.090 -152 C CA 54.940 -152 C CB 30.110 -152 C H 8.290 -152 C N 118.690 -153 F CA 55.330 -153 F CB 40.150 -153 F H 8.500 -153 F N 128.690 -154 E CA 54.860 -154 E CB 34.620 -154 E CG 36.990 -154 E H 9.820 -154 E N 124.240 -155 I CA 60.120 -155 I CB 40.370 -155 I CD1 12.950 -155 I CG2 16.700 -155 I H 8.690 -155 I N 124.200 -156 L CA 53.360 -156 L CB 45.520 -156 L CD1 26.120 -156 L CD2 25.090 -156 L CG 27.830 -156 L H 9.360 -156 L N 126.480 -157 E CA 54.640 -157 E CB 33.590 -157 E CG 37.220 -157 E H 9.400 -157 E N 120.040 -158 R CA 57.340 -158 R CB 30.670 -158 R CD 42.950 -158 R CG 27.000 -158 R H 8.280 -158 R N 126.800 -159 R CA 58.330 -159 R CB 30.970 -159 R H 8.040 -159 R N 131.590 - -S2 -1 0.771577209046 M -2 0.796223734249 I -3 0.859573483011 S -4 0.887066076215 L -5 0.907663508174 I -6 0.899245700345 A -7 0.891475811938 A -8 0.876009985934 L -9 0.870776314083 A -10 0.871899982314 V -11 0.884063190549 D -12 0.892865766486 R -13 0.889869830606 V -14 0.8596124883 I -15 0.837303903712 G -16 0.823178877861 M -17 0.845563056031 E -18 0.852999762766 N -19 0.860858524048 A -20 0.835964648272 M -21 0.823197395511 P -22 0.828407550538 W -23 0.855781044908 N -24 0.890078467607 L -25 0.907204939666 P -26 0.915101605094 A -27 0.917516202148 D -28 0.906513974721 L -29 0.90272405737 A -30 0.901927385463 W -31 0.910039818378 F -32 0.908034749982 K -33 0.883946045807 R -34 0.851767636484 N -35 0.829107010154 T -36 0.822405306348 L -37 0.820936755674 D -38 0.842606044296 K -39 0.871718050127 P -40 0.918486511326 V -41 0.927508914705 I -42 0.93467882244 M -43 0.929045505912 G -44 0.936089451789 R -45 0.940247126294 H -72 0.952034101216 V -75 0.952385468171 V -81 0.878344212083 A -91 0.818584137773 I -106 0.877727090071 K -135 0.760117931368 S -137 0.782259122381 F -154 0.919856699858 E - -pH -6.80 diff --git a/train_model/shifts/R181_snase.tab b/train_model/shifts/R181_snase.tab deleted file mode 100644 index 1a96032..0000000 --- a/train_model/shifts/R181_snase.tab +++ /dev/null @@ -1,546 +0,0 @@ -DATA SEQUENCE KEPATLIKAIDGDTVKLMYKGQPMTFRLLLVDTPPEASAFTKKMVENAKKIEVEFNKGQRTDKYGRGLAYIYADGKMVNEALVRQGLAKVAYVYKPNNTHEQHLRKSEAQAK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -9 K HA 4.87 -9 K CA 55.84 -9 K CB 34.86 -9 K C 176.42 -9 K N 123.83 -10 E HA 5.04 -10 E CA 53.35 -10 E CB 33.26 -10 E C 173.4 -10 E N 123.13 -11 P HA 4.94 -11 P CA 63.21 -11 P CB 33.15 -11 P C 175.49 -12 A HA 4.99 -12 A CA 51.49 -12 A CB 24.82 -12 A C 175.46 -12 A N 111.93 -13 T HA 4.72 -13 T CA 60.31 -13 T CB 71.47 -13 T C 174.07 -13 T N 108.77 -14 L HA 4.14 -14 L CA 56.7 -14 L CB 42.93 -14 L C 176.76 -14 L N 125.0 -15 I HA 4.23 -15 I CA 64.03 -15 I CB 38.95 -15 I C 175.76 -15 I N 124.53 -16 K HA 4.44 -16 K CA 56.44 -16 K CB 35.68 -16 K C 174.09 -16 K N 114.38 -17 A HA 4.44 -17 A CA 52.42 -17 A CB 18.12 -17 A C 175.68 -17 A N 129.29 -18 I HA 4.1 -18 I CA 63.21 -18 I CB 38.1 -18 I C 175.43 -18 I N 124.22 -19 D HA 4.67 -19 D CA 53.72 -19 D CB 39.85 -19 D C 176.51 -19 D N 118.88 -20 G CA 47.96 -20 G C 173.75 -20 G N 103.76 -21 D HA 4.89 -21 D CA 52.05 -21 D CB 41.07 -21 D C 176.71 -21 D N 111.71 -22 T HA 5.6 -22 T CA 61.72 -22 T CB 72.7 -22 T C 172.84 -22 T N 117.53 -23 V HA 4.65 -23 V CA 60.19 -23 V CB 36.5 -23 V C 171.9 -23 V N 120.67 -24 K HA 5.43 -24 K CA 56.07 -24 K CB 34.75 -24 K C 175.14 -24 K N 127.25 -25 L HA 5.2 -25 L CA 53.09 -25 L CB 45.54 -25 L C 174.35 -25 L N 127.2 -26 M HA 4.88 -26 M CA 54.47 -26 M CB 31.66 -26 M C 175.18 -26 M N 122.03 -27 Y HA 5.04 -27 Y CA 56.7 -27 Y CB 41.93 -27 Y C 173.95 -27 Y N 129.53 -28 K HA 3.59 -28 K CA 57.26 -28 K CB 29.84 -28 K C 176.95 -28 K N 127.43 -29 G CA 45.43 -29 G C 174.51 -29 G N 102.33 -30 Q HA 5.03 -30 Q CA 52.35 -30 Q CB 31.59 -30 Q C 173.38 -30 Q N 119.23 -31 P HA 4.86 -31 P CA 62.65 -31 P CB 31.96 -31 P C 177.3 -32 M HA 4.65 -32 M CA 55.77 -32 M C 174.53 -32 M N 125.63 -33 T HA 4.5 -33 T CA 64.03 -33 T CB 68.23 -33 T C 173.06 -33 T N 124.11 -34 F HA 4.94 -34 F CA 57.26 -34 F CB 42.56 -34 F C 173.41 -34 F N 125.69 -35 R HA 4.98 -35 R CA 51.86 -35 R C 174.3 -35 R N 124.66 -36 L HA 4.36 -36 L CA 56.14 -36 L CB 42.3 -36 L C 177.81 -36 L N 124.7 -37 L HA 3.95 -37 L CA 56.07 -37 L CB 45.65 -37 L C 177.97 -37 L N 121.86 -38 L HA 4.34 -38 L CA 56.22 -38 L CB 40.59 -38 L C 175.07 -38 L N 111.55 -39 V HA 5.75 -39 V CA 57.33 -39 V CB 37.35 -39 V C 176.47 -40 D HA 5.21 -40 D CA 54.21 -40 D CB 43.68 -40 D C 176.84 -40 D N 119.09 -41 T HA 5.2 -41 T CA 58.56 -41 T CB 68.12 -41 T C 172.89 -41 T N 119.55 -42 P HA 4.66 -42 P CA 62.09 -42 P CB 32.7 -42 P C 176.17 -56 P HA 4.17 -56 P CA 65.63 -56 P C 179.03 -57 E HA 4.01 -57 E CA 61.54 -57 E C 179.67 -58 A HA 4.17 -58 A CA 55.77 -58 A CB 18.38 -58 A C 178.78 -58 A N 124.13 -59 S HA 3.72 -59 S CA 61.72 -59 S CB 62.91 -59 S C 176.96 -59 S N 111.59 -60 A HA 4.06 -60 A CA 55.03 -60 A CB 18.19 -60 A C 179.23 -60 A N 122.21 -61 F HA 4.04 -61 F CA 61.72 -61 F CB 39.96 -61 F C 178.14 -61 F N 121.33 -62 T HA 3.59 -62 T CA 67.86 -62 T CB 68.05 -62 T C 175.48 -62 T N 120.22 -63 K HA 3.59 -63 K CA 60.23 -63 K CB 33.37 -63 K C 176.93 -63 K N 119.99 -64 K HA 3.95 -64 K CA 59.19 -64 K CB 32.03 -64 K C 178.76 -64 K N 117.22 -65 M HA 3.92 -65 M CA 59.79 -65 M CB 32.52 -65 M C 179.14 -65 M N 116.22 -66 V HA 4.15 -66 V CA 64.25 -66 V CB 31.51 -66 V C 177.53 -66 V N 107.69 -67 E HA 3.97 -67 E CA 59.12 -67 E C 177.95 -67 E N 121.1 -68 N HA 4.68 -68 N CA 53.16 -68 N CB 38.95 -68 N C 174.56 -68 N N 113.37 -69 A HA 4.54 -69 A CA 51.3 -69 A CB 19.31 -69 A C 177.82 -69 A N 121.22 -70 K HA 4.36 -70 K CA 57.63 -70 K CB 32.26 -70 K C 177.81 -70 K N 125.49 -71 K HA 4.65 -71 K CA 55.4 -71 K CB 35.49 -71 K C 174.72 -71 K N 121.29 -72 I HA 5.22 -72 I CA 58.67 -72 I CB 38.28 -72 I C 175.36 -72 I N 128.99 -73 E HA 5.27 -73 E CA 53.46 -73 E CB 36.35 -73 E C 175.04 -73 E N 123.23 -74 V HA 4.61 -74 V CA 59.49 -74 V CB 34.27 -74 V C 174.18 -74 V N 117.12 -75 E HA 5.17 -75 E CA 54.35 -75 E CB 36.05 -75 E C 175.62 -75 E N 126.73 -76 F HA 4.75 -76 F CA 59.49 -76 F CB 39.96 -76 F C 175.62 -76 F N 126.56 -77 N HA 5.33 -77 N CA 51.86 -77 N CB 43.16 -77 N C 177.69 -77 N N 123.12 -78 K HA 4.23 -78 K CA 57.82 -78 K CB 33.52 -78 K C 177.11 -78 K N 119.06 -79 G CA 44.53 -79 G C 173.7 -79 G N 110.77 -80 Q HA 4.17 -80 Q CA 56.96 -80 Q CB 29.28 -80 Q C 177.05 -80 Q N 124.78 -81 R HA 4.62 -81 R CA 57.7 -81 R C 176.33 -81 R N 120.1 -82 T HA 5.53 -82 T CA 58.37 -82 T CB 72.51 -82 T C 174.62 -82 T N 107.73 -83 D HA 4.64 -83 D CA 51.86 -83 D CB 42.19 -83 D C 179.19 -83 D N 121.53 -84 K HA 4.1 -84 K CA 57.56 -84 K CB 31.14 -84 K C 176.11 -84 K N 115.93 -85 Y HA 4.68 -85 Y CA 57.63 -85 Y CB 38.47 -85 Y C 176.08 -85 Y N 120.55 -86 G CA 45.35 -86 G C 174.32 -86 G N 109.21 -87 R HA 4.4 -87 R CA 55.32 -87 R C 177.1 -87 R N 121.56 -88 G CA 44.98 -88 G C 172.05 -88 G N 108.23 -89 L HA 5.22 -89 L CA 52.72 -89 L CB 43.05 -89 L C 174.77 -89 L N 126.06 -90 A HA 4.81 -90 A CA 50.56 -90 A CB 23.85 -90 A C 177.32 -90 A N 120.0 -91 Y HA 4.62 -91 Y CA 57.44 -91 Y CB 37.73 -91 Y C 174.66 -91 Y N 122.62 -92 I HA 4.97 -92 I CA 58.67 -92 I CB 39.1 -92 I C 173.73 -92 I N 121.95 -93 Y HA 5.1 -93 Y CA 56.33 -93 Y CB 41.45 -93 Y C 173.98 -93 Y N 126.2 -94 A HA 4.98 -94 A CA 49.82 -94 A CB 20.87 -94 A C 175.74 -94 A N 125.69 -95 D HA 4.43 -95 D CA 56.22 -95 D CB 39.66 -95 D C 176.17 -95 D N 127.42 -96 G CA 45.28 -96 G C 173.9 -96 G N 103.0 -97 K HA 4.68 -97 K CA 54.28 -97 K CB 33.15 -97 K C 176.16 -97 K N 121.26 -98 M HA 3.8 -98 M CA 56.14 -98 M C 177.66 -98 M N 126.56 -99 V HA 3.71 -99 V CA 66.0 -99 V CB 32.7 -99 V C 177.27 -100 N HA 4.09 -100 N CA 57.18 -100 N CB 34.86 -100 N C 174.35 -100 N N 108.18 -101 E HA 3.68 -101 E CA 59.68 -101 E C 176.13 -101 E N 112.48 -102 A HA 4.08 -102 A CA 55.32 -102 A CB 18.19 -102 A C 179.85 -102 A N 122.99 -103 L HA 3.34 -103 L CA 57.7 -103 L CB 45.65 -103 L C 179.02 -103 L N 115.44 -104 V HA 3.94 -104 V CA 64.77 -104 V CB 32.03 -104 V C 180.27 -104 V N 116.98 -105 R HA 4.12 -105 R CA 56.89 -105 R C 175.99 -105 R N 122.46 -106 Q HA 4.33 -106 Q CA 53.91 -106 Q CB 28.61 -106 Q C 175.64 -106 Q N 112.0 -107 G CA 46.39 -107 G C 172.32 -107 G N 106.77 -108 L HA 4.29 -108 L CA 53.46 -108 L CB 43.79 -108 L C 172.92 -108 L N 115.24 -109 A HA 4.55 -109 A CA 49.44 -109 A CB 25.34 -109 A C 174.95 -109 A N 112.99 -110 K HA 5.1 -110 K CA 53.83 -110 K CB 35.5 -110 K C 176.23 -110 K N 117.22 -111 V HA 4.72 -111 V CA 63.21 -111 V CB 30.54 -111 V C 176.49 -111 V N 123.99 -112 A HA 4.17 -112 A CA 50.93 -112 A CB 24.52 -112 A C 173.08 -112 A N 131.27 -113 Y HA 3.42 -113 Y CA 57.63 -113 Y CB 34.86 -113 Y C 173.71 -113 Y N 110.2 -114 V HA 3.58 -114 V CA 62.47 -114 V CB 30.02 -114 V C 174.94 -114 V N 119.33 -115 Y HA 5.03 -115 Y CA 54.73 -115 Y CB 38.47 -115 Y C 175.68 -115 Y N 130.44 -116 K HA 4.02 -116 K CA 56.07 -116 K CB 31.89 -116 K C 175.28 -116 K N 125.23 -117 P HA 4.65 -117 P CA 64.14 -117 P CB 32.89 -117 P C 175.71 -118 N HA 5.32 -118 N CA 51.49 -118 N CB 36.5 -118 N C 174.89 -118 N N 128.53 -119 N HA 5.13 -119 N CA 52.35 -119 N CB 38.73 -119 N C 177.4 -119 N N 117.66 -120 T HA 3.86 -120 T CA 68.64 -120 T CB 66.64 -120 T C 176.4 -120 T N 124.17 -121 H HA 5.43 -121 H CA 54.35 -121 H CB 29.82 -121 H C 175.06 -121 H N 113.12 -122 E HA 3.71 -122 E CA 61.34 -122 E C 177.24 -122 E N 120.13 -123 Q HA 4.0 -123 Q CA 59.56 -123 Q CB 27.49 -123 Q C 178.73 -123 Q N 117.13 -124 H HA 4.38 -124 H CA 59.12 -124 H CB 30.84 -124 H C 177.76 -124 H N 120.0 -125 L HA 3.95 -125 L CA 58.56 -125 L CB 41.26 -125 L C 179.17 -125 L N 118.1 -126 R HA 4.02 -126 R CA 60.42 -126 R CB 29.28 -126 R C 179.66 -126 R N 118.51 -127 K HA 4.13 -127 K CA 59.86 -127 K CB 31.77 -127 K C 179.73 -127 K N 122.21 -128 S HA 4.27 -128 S CA 63.21 -128 S CB 62.47 -128 S C 175.54 -128 S N 117.9 -129 E HA 3.87 -129 E CA 59.3 -129 E CB 31.21 -129 E C 177.35 -129 E N 125.0 -130 A HA 3.84 -130 A CA 54.84 -130 A CB 17.52 -130 A C 180.96 -130 A N 119.53 -131 Q HA 3.98 -131 Q CA 58.67 -131 Q CB 28.24 -131 Q C 177.24 -131 Q N 118.19 -132 A HA 3.95 -132 A CA 55.77 -132 A CB 18.64 -132 A C 179.55 -132 A N 122.93 -133 K HA 3.45 -133 K CA 59.49 -133 K CB 32.33 -133 K C 180.82 -133 K N 117.13 - -S2 -16 0.863153526333 K -33 0.899471385401 T -41 0.929742226106 T -63 0.883543194082 K -69 0.782789066282 A -86 0.127080429152 G -101 0.911430365058 E -105 0.624938680409 R -109 0.913852292532 A - -pH -5.00 diff --git a/train_model/shifts/R182_bmr4052.tab b/train_model/shifts/R182_bmr4052.tab deleted file mode 100644 index 305185a..0000000 --- a/train_model/shifts/R182_bmr4052.tab +++ /dev/null @@ -1,1459 +0,0 @@ -DATA SEQUENCE LHKEPATLIKAIDGDTVKLMYKGQPMTFRLLLVDTPETKHPKKGVEKYGPEASAFTKKMVENAKKIEVEFDKGQRTDKYGRGLAYIYADGKMVNEALVRQGLAKVAYVYKPNNTHEQLLRKSEAQAKKEKLNIWSEDG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -7 L HA 4.560 -7 L HB2 1.740 -7 L HB3 1.740 -7 L HG 1.840 -7 L HD1 0.930 -7 L HD2 1.010 -7 L C 176.700 -7 L CA 54.780 -7 L CB 41.580 -7 L CD1 21.880 -7 L CD2 24.980 -8 H HA 5.030 -8 H HB2 3.260 -8 H HB3 3.340 -8 H HD2 7.340 -8 H HE1 8.650 -8 H H 8.860 -8 H C 173.300 -8 H CA 54.880 -8 H CB 30.980 -8 H CG 131.380 -8 H CD2 120.180 -8 H CE1 136.580 -8 H N 118.010 -8 H ND1 181.310 -8 H NE2 175.810 -9 K HA 4.820 -9 K HB2 1.410 -9 K HB3 1.530 -9 K HG2 0.790 -9 K HG3 1.300 -9 K HD2 0.900 -9 K HD3 1.050 -9 K HE2 1.800 -9 K HE3 1.800 -9 K H 8.480 -9 K C 176.300 -9 K CA 55.780 -9 K CB 34.680 -9 K N 123.810 -10 E HA 5.080 -10 E HB2 2.160 -10 E HB3 2.530 -10 E HG2 2.470 -10 E HG3 2.470 -10 E H 9.330 -10 E CA 53.380 -10 E CB 33.180 -10 E N 122.810 -11 P HA 4.960 -11 P HB2 2.100 -11 P HB3 2.440 -11 P HG2 1.900 -11 P HG3 1.900 -11 P HD2 3.620 -11 P HD3 3.940 -11 P CA 63.180 -11 P CB 33.180 -11 P CD 50.680 -12 A HA 5.020 -12 A HB 1.340 -12 A H 8.130 -12 A CA 51.480 -12 A N 119.910 -13 T HA 4.730 -13 T HB 4.120 -13 T HG2 1.300 -13 T H 8.080 -13 T C 174.100 -13 T CA 60.580 -13 T CB 71.480 -13 T CG2 22.180 -13 T N 109.310 -14 L HA 4.150 -14 L HB2 1.150 -14 L HB3 1.950 -14 L HG 1.250 -14 L HD1 0.730 -14 L HD2 0.890 -14 L H 9.150 -14 L C 176.600 -14 L CA 56.680 -14 L CG 26.880 -14 L CD1 23.280 -14 L CD2 26.880 -14 L N 125.310 -15 I HA 4.250 -15 I HB 1.370 -15 I HG12 1.360 -15 I HG13 1.360 -15 I HG2 0.920 -15 I HD1 0.830 -15 I H 8.430 -15 I C 175.800 -15 I CA 64.080 -15 I CG2 16.780 -15 I CD1 14.280 -15 I N 124.910 -16 K HA 4.420 -16 K HB2 1.760 -16 K HB3 1.880 -16 K HG2 1.300 -16 K HG3 1.300 -16 K HD2 1.660 -16 K HD3 1.660 -16 K HE2 2.980 -16 K HE3 2.980 -16 K H 8.080 -16 K C 174.100 -16 K CA 56.380 -16 K CB 35.880 -16 K N 114.210 -17 A HA 4.490 -17 A HB 1.410 -17 A H 9.450 -17 A CA 52.280 -17 A CB 18.480 -17 A N 129.310 -18 I HA 4.110 -18 I HB 1.640 -18 I HG12 1.080 -18 I HG13 1.450 -18 I HG2 0.840 -18 I HD1 0.780 -18 I H 8.020 -18 I CA 63.280 -18 I CG2 16.780 -18 I CD1 13.380 -18 I N 123.510 -19 D HA 4.670 -19 D HB2 2.940 -19 D HB3 3.040 -19 D H 8.340 -19 D C 176.800 -19 D CA 53.780 -19 D CB 39.180 -19 D N 119.010 -20 G HA2 3.820 -20 G HA3 3.600 -20 G H 8.630 -20 G C 173.200 -20 G CA 47.480 -20 G N 103.710 -21 D HA 4.960 -21 D HB2 2.510 -21 D HB3 2.510 -21 D H 7.830 -21 D C 174.700 -21 D CA 51.580 -21 D N 110.610 -22 T HA 5.650 -22 T HB 3.770 -22 T HG2 1.100 -22 T H 7.580 -22 T C 174.200 -22 T CA 61.580 -22 T CB 70.380 -22 T CG2 22.080 -22 T N 115.110 -23 V HA 4.670 -23 V HB 1.920 -23 V HG1 0.790 -23 V HG2 0.850 -23 V H 9.060 -23 V C 172.200 -23 V CA 59.980 -23 V CG1 20.080 -23 V CG2 22.080 -23 V N 119.510 -24 K HA 5.450 -24 K HB2 1.700 -24 K HB3 2.000 -24 K HG2 1.400 -24 K HG3 1.400 -24 K HD2 1.690 -24 K HD3 1.690 -24 K HE2 2.840 -24 K HE3 2.840 -24 K H 9.480 -24 K CA 55.780 -24 K CB 34.680 -24 K N 127.110 -25 L HA 5.240 -25 L HB2 1.420 -25 L HB3 1.780 -25 L HG 1.520 -25 L HD1 0.030 -25 L HD2 0.770 -25 L H 9.420 -25 L C 174.600 -25 L CA 52.980 -25 L CB 45.580 -25 L CD1 24.880 -25 L CD2 25.480 -26 M HA 4.890 -26 M HB2 1.760 -26 M HB3 2.270 -26 M HG2 2.180 -26 M HG3 2.500 -26 M HE 1.970 -26 M H 9.540 -26 M C 175.200 -26 M CA 54.880 -26 M CB 32.080 -26 M CE 16.780 -26 M N 122.010 -27 Y HA 5.070 -27 Y HB2 3.010 -27 Y HB3 3.180 -27 Y HD1 7.350 -27 Y HD2 7.350 -27 Y HE1 6.930 -27 Y HE2 6.930 -27 Y H 9.080 -27 Y C 173.900 -27 Y CA 56.780 -27 Y CB 41.880 -27 Y CG 128.880 -27 Y CD1 133.680 -27 Y CD2 133.680 -27 Y CE1 118.280 -27 Y CE2 118.280 -27 Y CZ 158.380 -27 Y N 129.610 -28 K HA 3.620 -28 K HB2 1.410 -28 K HB3 1.780 -28 K HG2 0.530 -28 K HG3 0.840 -28 K HD2 1.510 -28 K HD3 1.510 -28 K HE2 2.960 -28 K HE3 2.960 -28 K H 9.280 -28 K C 176.900 -28 K CA 57.280 -28 K CB 29.780 -28 K N 127.310 -29 G HA2 4.140 -29 G HA3 3.580 -29 G H 8.390 -29 G C 173.700 -29 G CA 45.480 -29 G N 102.010 -30 Q HA 5.060 -30 Q HB2 2.080 -30 Q HB3 2.190 -30 Q HG2 2.400 -30 Q HG3 2.400 -30 Q H 7.850 -30 Q CA 52.280 -30 Q CB 31.480 -30 Q N 119.210 -31 P HA 4.900 -31 P HB2 1.940 -31 P HB3 2.050 -31 P HG2 2.270 -31 P HG3 2.270 -31 P HD2 3.330 -31 P HD3 3.820 -31 P C 177.200 -31 P CA 62.580 -31 P CB 31.980 -31 P CD 50.780 -32 M HA 4.680 -32 M HB2 1.980 -32 M HB3 2.120 -32 M HG2 2.450 -32 M HG3 2.830 -32 M HE 1.890 -32 M H 9.570 -32 M C 174.400 -32 M CA 55.780 -32 M CB 37.280 -32 M CG 32.180 -32 M CE 16.880 -32 M N 125.710 -33 T HA 4.480 -33 T HB 3.990 -33 T HG2 1.030 -33 T H 8.950 -33 T C 173.100 -33 T CA 63.680 -33 T CB 68.580 -33 T N 123.610 -34 F HA 4.990 -34 F HB2 2.450 -34 F HB3 2.870 -34 F HD1 6.920 -34 F HD2 6.920 -34 F HE1 6.920 -34 F HE2 6.920 -34 F HZ 6.640 -34 F H 9.600 -34 F C 173.800 -34 F CA 57.280 -34 F CB 42.380 -34 F CD1 131.180 -34 F CD2 131.180 -34 F CE1 131.180 -34 F CE2 131.180 -34 F CZ 129.580 -34 F N 125.710 -35 R HA 5.250 -35 R HB2 1.850 -35 R HB3 1.850 -35 R HG2 1.410 -35 R HG3 1.490 -35 R HD2 3.310 -35 R HD3 3.310 -35 R H 9.600 -35 R CA 52.580 -35 R CG 26.780 -35 R N 123.010 -36 L HA 4.410 -36 L HB2 1.450 -36 L HB3 1.630 -36 L HG 1.650 -36 L HD1 0.720 -36 L HD2 0.790 -36 L H 8.260 -36 L C 177.100 -36 L CA 55.280 -36 L CB 41.780 -36 L CG 28.080 -36 L CD1 24.280 -36 L CD2 26.480 -37 L HA 3.970 -37 L HB2 0.670 -37 L HB3 0.920 -37 L HG 1.290 -37 L HD1 0.570 -37 L HD2 0.920 -37 L H 7.760 -37 L C 177.400 -37 L CA 56.080 -37 L CG 27.680 -37 L CD1 25.380 -37 L CD2 25.480 -37 L N 126.010 -38 L HA 4.100 -38 L HB2 1.880 -38 L HB3 2.220 -38 L HG 1.800 -38 L HD1 1.060 -38 L HD2 1.110 -38 L H 8.650 -38 L CA 57.180 -38 L CB 40.180 -38 L CD1 24.680 -38 L CD2 26.980 -38 L N 113.110 -39 V HA 5.230 -39 V HB 1.880 -39 V HG1 0.820 -39 V HG2 0.900 -39 V H 7.010 -39 V C 174.600 -39 V CA 58.980 -39 V CG1 20.080 -39 V CG2 21.780 -40 D HA 5.150 -40 D HB2 2.350 -40 D HB3 2.520 -40 D H 8.850 -40 D CA 53.280 -40 D CB 43.580 -40 D N 122.110 -41 T HA 4.840 -41 T HB 4.190 -41 T HG2 1.150 -41 T H 8.020 -41 T CA 58.580 -41 T CB 68.180 -41 T CG2 22.780 -42 P HA 4.440 -42 P HB2 1.930 -42 P HB3 2.280 -42 P HG2 2.220 -42 P HG3 2.220 -42 P HD2 3.520 -42 P HD3 3.660 -42 P C 176.200 -42 P CA 62.880 -42 P CB 32.180 -42 P CD 49.580 -43 E HB2 1.980 -43 E HB3 2.110 -43 E HG2 2.370 -43 E HG3 2.370 -43 E H 8.560 -43 E C 176.500 -43 E CA 56.380 -43 E N 121.710 -44 T HA 4.420 -44 T HB 4.300 -44 T HG2 1.160 -44 T H 8.370 -44 T CA 62.380 -44 T CG2 22.080 -44 T N 113.610 -45 K HA 4.280 -45 K HD2 1.670 -45 K HD3 1.670 -45 K HE2 3.000 -45 K HE3 3.000 -45 K H 8.190 -45 K C 175.900 -45 K CA 56.780 -46 H HA 4.920 -46 H HB2 3.110 -46 H HB3 3.180 -46 H HD2 7.280 -46 H HE1 8.330 -46 H H 8.410 -46 H CA 53.980 -46 H CG 131.680 -46 H CD2 120.080 -46 H CE1 137.080 -46 H N 119.010 -46 H NE2 173.910 -47 P HA 4.360 -47 P HB2 1.950 -47 P HB3 2.290 -47 P HG2 2.100 -47 P HG3 2.100 -47 P HD2 3.520 -47 P HD3 3.760 -47 P C 177.100 -47 P CA 64.180 -47 P CB 32.180 -47 P CD 50.880 -48 K HA 4.350 -48 K HB2 1.880 -48 K HB3 1.880 -48 K HG2 1.470 -48 K HG3 1.470 -48 K HD2 1.800 -48 K HD3 1.800 -48 K HE2 3.010 -48 K HE3 3.010 -48 K H 8.530 -48 K C 176.600 -48 K CA 56.880 -48 K N 120.010 -49 K HA 4.290 -49 K HB2 1.850 -49 K HB3 1.850 -49 K HG2 1.380 -49 K HG3 1.380 -49 K HD2 1.670 -49 K HD3 1.670 -49 K HE2 3.180 -49 K HE3 3.180 -49 K H 8.310 -49 K CA 56.780 -49 K N 120.410 -50 G HA2 4.140 -50 G HA3 3.810 -50 G H 8.410 -50 G CA 45.580 -51 V HA 4.200 -51 V HB 2.140 -51 V HG1 0.960 -51 V HG2 0.980 -51 V H 7.940 -51 V C 176.200 -51 V CA 62.280 -52 E HA 4.260 -52 E HB2 2.050 -52 E HB3 2.250 -52 E HG2 2.340 -52 E HG3 2.340 -52 E H 8.510 -52 E CA 57.280 -52 E N 124.010 -53 K HA 3.980 -53 K HB2 1.480 -53 K HB3 1.560 -53 K HG2 0.890 -53 K HG3 0.990 -53 K HD2 1.480 -53 K HD3 1.480 -53 K HE2 2.780 -53 K HE3 2.780 -53 K CA 58.180 -53 K CB 32.480 -53 K CE 41.380 -54 Y HA 4.050 -54 Y HB2 3.160 -54 Y HB3 3.330 -54 Y HD1 6.890 -54 Y HD2 6.890 -54 Y HE1 6.760 -54 Y HE2 6.760 -54 Y H 8.070 -54 Y C 176.200 -54 Y CA 61.880 -54 Y CG 131.380 -54 Y CD1 132.380 -54 Y CD2 132.380 -54 Y CE1 118.480 -54 Y CE2 118.480 -54 Y CZ 157.380 -54 Y N 115.710 -55 G HA2 3.970 -55 G HA3 3.870 -55 G H 8.650 -55 G CA 48.580 -55 G N 109.110 -56 P HA 4.340 -56 P HB2 1.940 -56 P HB3 2.430 -56 P HD2 3.710 -56 P HD3 3.810 -56 P CA 65.180 -56 P CB 31.680 -56 P CD 51.280 -57 E C 179.100 -57 E CA 59.880 -58 A HA 4.180 -58 A HB 1.730 -58 A H 8.830 -58 A C 178.700 -58 A CA 55.780 -58 A CB 18.180 -58 A N 124.310 -59 S HA 4.020 -59 S HB2 3.710 -59 S HB3 3.710 -59 S H 8.210 -59 S CA 62.680 -59 S CB 62.080 -59 S N 111.610 -60 A HA 4.080 -60 A HB 1.540 -60 A H 8.180 -60 A C 179.100 -60 A CA 54.980 -60 A CB 18.280 -60 A N 122.810 -61 F HA 4.060 -61 F HB2 3.170 -61 F HB3 3.340 -61 F HD1 7.140 -61 F HD2 7.140 -61 F HE1 7.230 -61 F HE2 7.230 -61 F HZ 7.230 -61 F H 8.260 -61 F C 177.900 -61 F CA 61.780 -61 F CB 39.780 -61 F CG 137.880 -61 F CD1 132.280 -61 F CD2 132.280 -61 F CE1 130.580 -61 F CE2 130.580 -61 F CZ 129.880 -61 F N 121.510 -62 T HA 3.580 -62 T HB 4.140 -62 T HG2 1.030 -62 T H 8.650 -62 T C 175.500 -62 T CA 67.580 -62 T CB 68.180 -62 T CG2 22.180 -62 T N 119.910 -63 K HA 3.580 -63 K HB2 1.400 -63 K HB3 1.790 -63 K HG2 0.820 -63 K HG3 1.130 -63 K HD2 1.260 -63 K HD3 1.620 -63 K HE2 3.030 -63 K HE3 3.030 -63 K H 7.860 -63 K C 177.000 -63 K CA 60.280 -63 K CB 29.980 -63 K N 119.710 -64 K HA 3.940 -64 K HB2 1.770 -64 K HB3 1.770 -64 K HG2 1.330 -64 K HG3 1.400 -64 K HD2 1.590 -64 K HD3 1.590 -64 K HE2 2.870 -64 K HE3 2.870 -64 K H 7.960 -64 K C 178.800 -64 K CA 59.180 -64 K CB 31.980 -64 K N 117.210 -65 M HA 3.930 -65 M HB2 1.790 -65 M HB3 2.120 -65 M HG2 2.430 -65 M HG3 2.430 -65 M HE 1.950 -65 M H 7.740 -65 M C 179.100 -65 M CA 59.580 -65 M CB 33.080 -65 M CE 17.780 -65 M N 116.110 -66 V HA 4.160 -66 V HB 2.170 -66 V HG1 0.900 -66 V HG2 1.160 -66 V H 8.180 -66 V C 177.500 -66 V CA 64.280 -66 V CB 31.480 -66 V N 107.710 -67 E HA 3.970 -67 E HB2 1.870 -67 E HB3 2.070 -67 E HG2 2.210 -67 E HG3 2.440 -67 E H 8.730 -67 E C 177.900 -67 E CA 59.280 -67 E N 120.710 -68 N HA 4.710 -68 N HB2 2.700 -68 N HB3 2.810 -68 N H 7.360 -68 N HD21 7.010 -68 N HD22 7.790 -68 N C 174.500 -68 N CA 53.280 -68 N CB 38.580 -68 N N 113.410 -68 N ND2 114.110 -69 A HA 4.530 -69 A HB 1.340 -69 A H 6.730 -69 A C 177.800 -69 A CA 51.380 -69 A CB 19.480 -69 A N 121.210 -70 K HA 4.380 -70 K HB2 1.930 -70 K HB3 2.040 -70 K HG2 1.550 -70 K HG3 1.620 -70 K HD2 1.730 -70 K HD3 1.730 -70 K HE2 3.060 -70 K HE3 3.060 -70 K H 10.140 -70 K C 177.700 -70 K CA 57.780 -70 K CB 32.180 -70 K N 125.310 -71 K HA 4.680 -71 K HB2 1.700 -71 K HB3 1.840 -71 K HG2 1.260 -71 K HG3 1.480 -71 K HD2 1.670 -71 K HD3 1.670 -71 K HE2 2.900 -71 K HE3 2.900 -71 K H 8.870 -71 K C 174.700 -71 K CA 55.380 -71 K CB 35.680 -71 K N 121.210 -72 I HA 5.270 -72 I HB 1.890 -72 I HG12 1.170 -72 I HG13 1.170 -72 I HG2 0.670 -72 I HD1 0.890 -72 I H 8.890 -72 I C 175.400 -72 I CA 58.580 -72 I CB 38.480 -72 I CG2 17.580 -72 I CD1 12.780 -72 I N 128.810 -73 E HA 5.260 -73 E HB2 1.740 -73 E HB3 1.940 -73 E HG2 2.840 -73 E HG3 2.840 -73 E H 8.810 -73 E C 175.000 -73 E CA 53.780 -73 E N 123.110 -74 V HA 4.590 -74 V HB 1.320 -74 V HG1 -0.130 -74 V HG2 0.270 -74 V H 9.560 -74 V C 174.200 -74 V CA 59.680 -74 V CB 34.680 -74 V CG1 20.380 -74 V CG2 21.480 -74 V N 117.610 -75 E HA 5.150 -75 E HB2 1.890 -75 E HB3 2.900 -75 E HG2 2.210 -75 E HG3 2.210 -75 E H 8.900 -75 E C 175.500 -75 E CA 54.480 -75 E CB 35.680 -75 E N 126.910 -76 F HA 4.810 -76 F HB2 2.930 -76 F HB3 3.580 -76 F HD1 7.700 -76 F HD2 7.700 -76 F HE1 7.300 -76 F HE2 7.300 -76 F HZ 6.820 -76 F H 8.770 -76 F C 175.500 -76 F CA 59.380 -76 F CB 39.880 -76 F CG 140.080 -76 F CD1 132.680 -76 F CD2 132.680 -76 F CE1 131.180 -76 F CE2 131.180 -76 F CZ 128.780 -76 F N 126.610 -77 D HA 5.290 -77 D HB2 2.450 -77 D HB3 3.780 -77 D H 9.380 -77 D C 177.300 -77 D CA 51.880 -77 D CB 43.080 -77 D N 123.310 -78 K HA 4.250 -78 K HB2 1.820 -78 K HB3 1.930 -78 K HG2 0.910 -78 K HG3 0.910 -78 K HD2 1.580 -78 K HD3 1.580 -78 K HE2 3.130 -78 K HE3 3.130 -78 K H 10.440 -78 K C 177.100 -78 K CA 57.780 -78 K CB 33.680 -78 K N 118.910 -79 G HA2 4.380 -79 G HA3 3.310 -79 G H 8.560 -79 G C 173.500 -79 G CA 44.580 -79 G N 110.710 -80 Q HA 4.170 -80 Q HB2 2.030 -80 Q HB3 2.100 -80 Q HG2 2.420 -80 Q HG3 2.420 -80 Q H 8.560 -80 Q C 176.800 -80 Q CA 57.280 -80 Q N 124.710 -81 R HA 4.170 -81 R HB2 1.630 -81 R HB3 1.700 -81 R HG2 1.400 -81 R HG3 1.400 -81 R HD2 3.010 -81 R HD3 3.010 -81 R H 8.590 -81 R C 176.200 -81 R CA 57.880 -81 R N 121.510 -82 T HA 5.600 -82 T HB 3.910 -82 T HG2 0.960 -82 T H 7.360 -82 T C 174.700 -82 T CA 58.180 -82 T CG2 21.280 -82 T N 106.710 -83 D HA 4.720 -83 D HB2 2.650 -83 D HB3 3.490 -83 D H 8.700 -83 D C 178.800 -83 D CA 51.780 -83 D CB 42.080 -83 D N 120.810 -84 K HA 4.050 -84 K HB2 1.470 -84 K HB3 1.640 -84 K HG2 0.560 -84 K HG3 1.030 -84 K HD2 1.410 -84 K HD3 1.410 -84 K HE2 2.780 -84 K HE3 2.780 -84 K H 8.200 -84 K C 176.400 -84 K CA 58.080 -84 K CB 31.480 -84 K N 116.710 -85 Y HA 4.620 -85 Y HB2 2.790 -85 Y HB3 3.370 -85 Y HD1 7.070 -85 Y HD2 7.070 -85 Y HE1 6.840 -85 Y HE2 6.840 -85 Y H 7.980 -85 Y C 176.100 -85 Y CA 56.980 -85 Y CG 130.880 -85 Y CD1 133.080 -85 Y CD2 133.080 -85 Y CE1 118.180 -85 Y CE2 118.180 -85 Y CZ 157.180 -85 Y N 118.710 -86 G HA2 4.230 -86 G HA3 3.630 -86 G H 8.140 -86 G C 174.000 -86 G CA 45.380 -86 G N 108.210 -87 R HA 4.470 -87 R HB2 1.680 -87 R HB3 2.030 -87 R HG2 1.370 -87 R HG3 1.370 -87 R H 8.520 -87 R C 177.000 -87 R CA 55.180 -87 R CG 28.380 -87 R N 121.210 -88 G HA2 4.480 -88 G HA3 2.730 -88 G H 8.830 -88 G C 171.900 -88 G CA 44.880 -88 G N 108.310 -89 L HA 5.130 -89 L HB2 1.160 -89 L HB3 1.770 -89 L HG 1.510 -89 L HD1 0.700 -89 L HD2 0.700 -89 L H 8.340 -89 L C 175.000 -89 L CA 53.080 -89 L CB 42.680 -89 L CD1 21.180 -89 L CD2 25.380 -89 L N 125.510 -90 A HA 4.850 -90 A HB 0.810 -90 A H 7.650 -90 A C 177.100 -90 A CA 50.680 -90 A N 120.310 -91 Y HA 4.650 -91 Y HB2 2.900 -91 Y HB3 3.430 -91 Y HD1 7.300 -91 Y HD2 7.300 -91 Y HE1 6.580 -91 Y HE2 6.580 -91 Y H 9.020 -91 Y C 174.500 -91 Y CA 57.780 -91 Y CE1 118.680 -91 Y CE2 118.680 -91 Y N 122.310 -92 I HA 4.950 -92 I HB 1.490 -92 I HG12 0.970 -92 I HG13 1.080 -92 I HG2 0.660 -92 I HD1 0.340 -92 I H 7.930 -92 I C 173.800 -92 I CA 58.580 -92 I CB 39.180 -92 I CG2 16.580 -92 I CD1 12.180 -92 I N 122.510 -93 Y HA 5.100 -93 Y HB2 2.370 -93 Y HB3 2.840 -93 Y HD1 6.650 -93 Y HD2 6.650 -93 Y HE1 6.740 -93 Y HE2 6.740 -93 Y H 9.550 -93 Y C 174.000 -93 Y CA 56.280 -93 Y CB 41.380 -93 Y CD1 132.380 -93 Y CD2 132.380 -93 Y CE1 117.880 -93 Y CE2 117.880 -93 Y CZ 158.080 -93 Y N 126.210 -94 A HA 4.990 -94 A HB 1.140 -94 A H 9.290 -94 A C 175.700 -94 A CA 49.780 -94 A CB 20.880 -94 A N 125.810 -95 D HA 4.440 -95 D HB2 2.750 -95 D HB3 2.970 -95 D H 9.720 -95 D C 176.100 -95 D CA 56.480 -95 D CB 39.680 -95 D N 127.210 -96 G HA2 4.230 -96 G HA3 3.660 -96 G H 9.340 -96 G C 173.900 -96 G CA 45.180 -96 G N 102.910 -97 K HA 4.670 -97 K HB2 1.750 -97 K HB3 1.860 -97 K HG2 1.450 -97 K HG3 1.450 -97 K HD2 1.750 -97 K HD3 1.750 -97 K HE2 3.050 -97 K HE3 3.050 -97 K H 7.890 -97 K C 176.000 -97 K CA 54.280 -97 K CB 33.180 -97 K N 121.410 -98 M HA 3.850 -98 M HB2 1.990 -98 M HB3 2.060 -98 M HG2 2.270 -98 M HG3 2.270 -98 M HE 1.400 -98 M H 9.250 -98 M C 177.500 -98 M CA 55.980 -98 M CB 34.680 -98 M CE 14.380 -98 M N 126.710 -99 V HA 3.740 -99 V HB 1.860 -99 V HG1 0.980 -99 V HG2 1.070 -99 V H 10.150 -99 V C 177.200 -99 V CA 65.980 -99 V CB 32.080 -99 V CG1 20.780 -99 V CG2 22.480 -99 V N 135.710 -100 N HA 4.060 -100 N HB2 2.740 -100 N HB3 2.900 -100 N H 9.680 -100 N HD21 9.520 -100 N HD22 6.570 -100 N C 174.200 -100 N CA 57.080 -100 N CB 35.080 -100 N N 108.310 -100 N ND2 121.810 -101 E HA 3.700 -101 E HB2 1.940 -101 E HB3 2.260 -101 E HG2 2.100 -101 E HG3 2.100 -101 E H 6.170 -101 E C 176.200 -101 E CA 59.480 -101 E CG 35.480 -101 E N 112.510 -102 A HA 4.080 -102 A HB 1.700 -102 A H 7.870 -102 A C 179.600 -102 A CA 55.280 -102 A CB 18.280 -102 A N 122.610 -103 L HA 3.340 -103 L HB2 1.100 -103 L HB3 1.700 -103 L HG 1.590 -103 L HD1 0.810 -103 L HD2 0.890 -103 L H 8.050 -103 L C 178.800 -103 L CA 57.980 -103 L CB 45.080 -103 L CD1 24.180 -103 L CD2 26.680 -103 L N 115.910 -104 V HA 3.920 -104 V HB 2.100 -104 V HG1 1.010 -104 V HG2 1.040 -104 V H 6.840 -104 V C 180.300 -104 V CA 64.980 -104 V CB 32.280 -104 V CG1 21.680 -104 V CG2 23.980 -104 V N 116.310 -105 R HA 4.130 -105 R HB2 2.010 -105 R HB3 2.010 -105 R H 9.140 -105 R C 176.100 -105 R CA 56.980 -105 R CB 31.680 -105 R N 122.910 -106 Q HA 4.340 -106 Q HB2 1.470 -106 Q HB3 2.000 -106 Q HG2 2.280 -106 Q HG3 2.380 -106 Q H 7.200 -106 Q C 175.700 -106 Q CA 53.980 -106 Q CB 28.380 -106 Q N 112.110 -107 G HA2 4.280 -107 G HA3 4.010 -107 G H 8.100 -107 G C 172.500 -107 G CA 46.380 -107 G N 106.810 -108 L HA 4.360 -108 L HB2 1.260 -108 L HB3 1.470 -108 L HG 1.230 -108 L HD1 0.480 -108 L HD2 0.780 -108 L H 7.790 -108 L C 172.900 -108 L CA 53.380 -108 L CB 43.480 -108 L CD1 22.780 -108 L CD2 25.780 -108 L N 115.110 -109 A HA 4.440 -109 A HB 1.080 -109 A H 7.090 -109 A C 174.700 -109 A CA 50.280 -109 A N 113.410 -110 K HA 5.110 -110 K HB2 1.880 -110 K HB3 1.880 -110 K HG2 1.220 -110 K HG3 1.350 -110 K HD2 1.610 -110 K HD3 1.610 -110 K HE2 2.560 -110 K HE3 2.670 -110 K H 8.140 -110 K CA 53.980 -110 K CB 35.580 -110 K N 117.910 -111 V HA 4.500 -111 V HB 2.000 -111 V HG1 0.920 -111 V HG2 0.980 -111 V H 9.050 -111 V C 176.400 -111 V CA 63.380 -112 A HA 4.230 -112 A HB 1.010 -112 A H 7.920 -112 A C 174.400 -112 A CA 51.080 -112 A CB 22.680 -112 A N 131.510 -113 Y HA 3.970 -113 Y HB2 2.950 -113 Y HB3 3.040 -113 Y HD1 6.970 -113 Y HD2 6.970 -113 Y HE1 6.760 -113 Y HE2 6.760 -113 Y H 7.980 -113 Y C 174.000 -113 Y CA 58.280 -113 Y CB 36.580 -113 Y CG 131.380 -113 Y CD1 133.180 -113 Y CD2 133.180 -113 Y CE1 118.080 -113 Y CE2 118.080 -113 Y CZ 156.980 -113 Y N 115.510 -114 V HA 3.750 -114 V HB 1.860 -114 V HG1 0.720 -114 V HG2 0.750 -114 V H 7.630 -114 V C 174.500 -114 V CA 61.980 -114 V CB 31.780 -114 V CG1 20.580 -114 V CG2 22.080 -114 V N 122.810 -115 Y HA 4.840 -115 Y HB2 2.940 -115 Y HB3 3.050 -115 Y HD1 7.200 -115 Y HD2 7.200 -115 Y HE1 6.870 -115 Y HE2 6.870 -115 Y H 8.780 -115 Y C 175.700 -115 Y CA 55.880 -115 Y CG 131.080 -115 Y CD1 133.680 -115 Y CD2 133.680 -115 Y CE1 117.980 -115 Y CE2 117.980 -115 Y CZ 157.080 -115 Y N 127.310 -116 K HA 3.970 -116 K HB2 1.740 -116 K HB3 1.740 -116 K HG2 1.300 -116 K HG3 1.500 -116 K HD2 1.740 -116 K HD3 1.740 -116 K HE2 3.000 -116 K HE3 3.000 -116 K H 8.650 -116 K CA 56.080 -116 K CB 31.780 -116 K N 125.210 -117 P HA 4.610 -117 P HB2 2.120 -117 P HB3 2.370 -117 P HG2 1.720 -117 P HG3 1.980 -117 P HD2 3.330 -117 P HD3 3.580 -117 P C 175.400 -117 P CA 64.080 -117 P CD 50.580 -118 N HA 5.290 -118 N HB2 3.070 -118 N HB3 3.490 -118 N H 8.600 -118 N HD21 7.340 -118 N HD22 7.980 -118 N C 174.200 -118 N CA 51.580 -118 N CB 36.380 -118 N N 127.510 -118 N ND2 108.810 -119 N HA 4.910 -119 N HB2 2.070 -119 N HB3 3.210 -119 N H 8.130 -119 N HD21 7.640 -119 N HD22 6.750 -119 N C 177.900 -119 N CA 52.080 -119 N CB 39.680 -119 N N 117.610 -119 N ND2 111.710 -120 T HA 3.880 -120 T HB 3.810 -120 T HG2 0.760 -120 T H 10.630 -120 T C 176.300 -120 T CA 68.980 -120 T CG2 21.580 -120 T N 123.610 -121 H HA 5.480 -121 H HB2 2.350 -121 H HB3 3.260 -121 H HD2 4.330 -121 H HE1 7.910 -121 H H 6.930 -121 H C 174.200 -121 H CA 53.380 -121 H CB 28.880 -121 H CD2 119.280 -121 H CE1 137.780 -121 H N 111.910 -121 H NE2 172.110 -122 E HA 3.710 -122 E HB2 1.980 -122 E HB3 2.210 -122 E H 7.580 -122 E C 177.200 -122 E CA 61.180 -122 E CB 27.380 -122 E N 120.210 -123 Q HA 4.010 -123 Q HB2 2.140 -123 Q HB3 2.140 -123 Q HG2 2.430 -123 Q HG3 2.500 -123 Q H 8.860 -123 Q C 178.400 -123 Q CA 59.680 -123 Q N 117.410 -124 L HA 4.100 -124 L HB2 1.800 -124 L HB3 1.800 -124 L HG 1.500 -124 L HD1 0.750 -124 L HD2 0.890 -124 L H 7.780 -124 L C 173.900 -124 L CA 58.180 -124 L CB 42.180 -124 L CG 27.080 -124 L CD1 23.880 -124 L CD2 25.580 -124 L N 121.110 -125 L HA 4.030 -125 L HB2 1.570 -125 L HB3 1.880 -125 L HG 1.790 -125 L HD1 0.790 -125 L HD2 0.930 -125 L H 7.840 -125 L C 179.000 -125 L CA 58.680 -125 L CB 40.980 -125 L CG 29.180 -125 L CD1 24.080 -125 L CD2 25.980 -125 L N 118.910 -126 R HA 4.040 -126 R HB2 1.850 -126 R HB3 1.980 -126 R HG2 1.740 -126 R HG3 1.740 -126 R HD2 3.250 -126 R HD3 3.250 -126 R H 8.950 -126 R C 179.600 -126 R CA 60.280 -126 R CG 29.180 -126 R N 118.810 -127 K HA 4.160 -127 K HB2 2.040 -127 K HB3 2.040 -127 K HG2 1.470 -127 K HG3 1.620 -127 K HD2 1.700 -127 K HD3 1.700 -127 K HE2 2.980 -127 K HE3 2.980 -127 K H 8.170 -127 K C 179.700 -127 K CA 59.780 -127 K CB 31.380 -127 K N 122.210 -128 S HA 4.320 -128 S HB2 3.660 -128 S HB3 4.100 -128 S H 7.820 -128 S C 175.600 -128 S CA 63.380 -128 S CB 62.380 -128 S N 117.810 -129 E HA 3.930 -129 E HB2 2.210 -129 E HB3 2.210 -129 E H 8.520 -129 E C 177.300 -129 E CA 59.380 -129 E N 124.710 -130 A HA 3.860 -130 A HB 1.510 -130 A H 7.990 -130 A C 180.900 -130 A CA 54.880 -130 A CB 17.680 -130 A N 119.610 -131 Q HA 4.010 -131 Q HB2 1.950 -131 Q HB3 2.210 -131 Q HG2 2.420 -131 Q HG3 2.420 -131 Q H 7.560 -131 Q C 177.300 -131 Q CA 58.680 -131 Q CB 28.180 -131 Q N 118.110 -132 A HA 3.970 -132 A HB 1.770 -132 A H 7.950 -132 A C 179.500 -132 A CA 55.680 -132 A N 122.910 -133 K HA 3.420 -133 K HB2 0.780 -133 K HB3 1.260 -133 K HG2 0.140 -133 K HG3 0.460 -133 K HD2 0.780 -133 K HD3 1.000 -133 K HE2 2.080 -133 K HE3 2.190 -133 K H 8.160 -133 K C 180.700 -133 K CA 59.480 -133 K CB 32.480 -133 K CE 41.180 -133 K N 117.210 -134 K HA 3.980 -134 K HB2 1.960 -134 K HB3 1.960 -134 K HG2 1.470 -134 K HG3 1.510 -134 K HD2 1.680 -134 K HD3 1.680 -134 K HE2 2.980 -134 K HE3 2.980 -134 K H 7.830 -134 K C 178.600 -134 K CA 59.180 -134 K CB 32.180 -134 K N 122.110 -135 E HA 4.070 -135 E HB2 2.050 -135 E HB3 2.150 -135 E HG2 2.260 -135 E HG3 2.530 -135 E H 7.650 -135 E C 176.000 -135 E CA 56.580 -135 E CB 30.080 -135 E N 116.310 -136 K HA 3.570 -136 K HB2 1.820 -136 K HB3 2.080 -136 K HG2 1.420 -136 K HG3 1.420 -136 K HD2 1.740 -136 K HD3 1.740 -136 K HE2 3.090 -136 K HE3 3.090 -136 K H 7.860 -136 K C 175.100 -136 K CA 56.680 -136 K CB 33.280 -136 K N 116.610 -137 L HA 4.210 -137 L HB2 1.380 -137 L HB3 1.540 -137 L HG 1.670 -137 L HD1 0.850 -137 L HD2 1.000 -137 L H 7.680 -137 L C 178.500 -137 L CB 44.080 -137 L CG 26.580 -137 L CD1 23.080 -137 L CD2 25.280 -137 L N 117.210 -138 N HA 3.930 -138 N HB2 2.850 -138 N HB3 2.850 -138 N H 9.060 -138 N HD21 8.220 -138 N HD22 7.160 -138 N C 176.500 -138 N N 119.010 -138 N ND2 116.510 -139 I HA 3.350 -139 I HB 1.100 -139 I HG12 0.510 -139 I HG13 0.510 -139 I HG2 0.170 -139 I HD1 0.050 -139 I C 176.500 -139 I CG2 15.380 -139 I CD1 13.480 -139 I N 124.010 -140 W HA 4.910 -140 W HB2 2.850 -140 W HB3 3.710 -140 W HD1 7.010 -140 W HE3 7.680 -140 W HZ2 7.510 -140 W HZ3 7.090 -140 W HH2 7.130 -140 W H 7.830 -140 W C 176.200 -140 W CG 111.180 -140 W CD1 127.980 -140 W CD2 128.680 -140 W CE2 139.780 -140 W CE3 121.180 -140 W CZ2 114.780 -140 W CZ3 121.180 -140 W CH2 123.680 -140 W N 119.810 -141 S HA 4.240 -141 S HB2 3.830 -141 S HB3 4.150 -141 S H 8.050 -141 S C 175.200 -141 S N 115.810 -142 E HA 4.450 -142 E HB2 1.970 -142 E HB3 2.200 -142 E HG2 2.380 -142 E HG3 2.380 -142 E H 7.920 -142 E C 176.100 -142 E N 121.010 -143 D HA 4.680 -143 D HB2 2.700 -143 D HB3 2.780 -143 D H 8.300 -143 D N 120.910 -148 G H 8.410 - -S2 -26 0.815270289853 M -64 0.881729788718 K -67 0.894616451844 E -77 0.853442596807 D -78 0.807169145784 K -81 0.711137307271 R -85 0.660006605816 Y -110 0.884215552264 K -127 0.878934303522 K -129 0.88163468233 E - -pH -5.10 diff --git a/train_model/shifts/R183_bmr15084.tab b/train_model/shifts/R183_bmr15084.tab deleted file mode 100644 index 40223b1..0000000 --- a/train_model/shifts/R183_bmr15084.tab +++ /dev/null @@ -1,1598 +0,0 @@ -DATA SEQUENCE AFSGTWQVYAQENYEEFLKALALPEDLIKMARDIKPIVEIQQKGDDFVVTSKTPRQTVTNSFTLGKEADITTMDGKKLKCTVHLANGKLVTKSEKFSHEQEVKGNEMVETITFGGVTLIRRSKRV - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 A HA 4.490 -1 A HB 1.380 -1 A C 177.600 -1 A CA 52.880 -1 A CB 19.050 -2 F H 8.440 -2 F HA 4.380 -2 F HB2 2.960 -2 F HB3 3.290 -2 F HD1 7.320 -2 F HD2 7.320 -2 F HE1 7.180 -2 F HE2 7.180 -2 F HZ 7.520 -2 F C 175.800 -2 F CA 60.960 -2 F CB 40.590 -2 F CD1 129.460 -2 F CD2 129.460 -2 F CZ 129.060 -2 F N 115.780 -3 S H 7.950 -3 S HA 4.380 -3 S HB2 4.000 -3 S HB3 4.000 -3 S C 174.400 -3 S CA 59.930 -3 S CB 63.940 -3 S N 110.730 -4 G H 9.040 -4 G HA2 4.050 -4 G HA3 3.780 -4 G C 171.000 -4 G CA 44.200 -4 G N 110.880 -5 T H 8.160 -5 T HA 4.980 -5 T HB 3.830 -5 T HG2 1.070 -5 T C 172.800 -5 T CA 62.470 -5 T CB 68.970 -5 T CG2 22.350 -5 T N 117.180 -6 W H 9.630 -6 W HA 5.150 -6 W HB2 3.070 -6 W HB3 3.030 -6 W HD1 6.950 -6 W HE1 9.410 -6 W HE3 6.930 -6 W HZ2 7.300 -6 W HZ3 6.780 -6 W HH2 6.990 -6 W C 175.200 -6 W CA 55.320 -6 W CB 32.290 -6 W CD1 125.360 -6 W CE3 116.660 -6 W CZ2 112.360 -6 W CH2 121.660 -6 W N 126.880 -7 Q H 9.290 -7 Q HA 4.930 -7 Q HB2 1.960 -7 Q HB3 2.080 -7 Q HG2 2.210 -7 Q HG3 2.400 -7 Q C 175.900 -7 Q CA 54.060 -7 Q CB 32.060 -7 Q CG 33.760 -7 Q CD 179.400 -7 Q N 121.280 -8 V H 8.210 -8 V HA 4.450 -8 V HB 1.910 -8 V HG1 0.740 -8 V HG2 0.820 -8 V C 175.400 -8 V CA 63.160 -8 V CB 31.960 -8 V CG1 19.960 -8 V CG2 21.760 -8 V N 130.760 -9 Y H 9.520 -9 Y HA 5.080 -9 Y HB2 2.800 -9 Y HB3 3.340 -9 Y HD1 7.100 -9 Y HD2 7.100 -9 Y HE1 6.800 -9 Y HE2 6.790 -9 Y C 174.100 -9 Y CA 56.640 -9 Y CB 40.850 -9 Y CD1 131.660 -9 Y CD2 131.660 -9 Y CE1 116.260 -9 Y CE2 116.260 -9 Y N 122.780 -10 A H 7.280 -10 A HA 4.660 -10 A HB 1.060 -10 A C 175.100 -10 A CA 51.940 -10 A CB 21.810 -10 A N 125.180 -11 Q H 8.730 -11 Q HA 5.200 -11 Q HB2 1.670 -11 Q HB3 1.670 -11 Q HG2 1.720 -11 Q HG3 1.910 -11 Q C 174.300 -11 Q CA 54.210 -11 Q CB 31.760 -11 Q CG 34.460 -11 Q CD 177.360 -11 Q N 118.280 -12 E H 8.980 -12 E HA 4.500 -12 E HB2 1.890 -12 E HB3 2.050 -12 E HG2 2.180 -12 E HG3 2.240 -12 E C 175.700 -12 E CA 55.780 -12 E CB 31.460 -12 E CG 35.700 -12 E CD 183.060 -12 E N 123.280 -13 N H 9.080 -13 N HA 4.700 -13 N HB2 3.370 -13 N HB3 3.210 -13 N HD21 7.040 -13 N HD22 7.680 -13 N C 175.600 -13 N CA 54.060 -13 N CB 36.810 -13 N CG 178.750 -13 N N 117.480 -14 Y H 7.810 -14 Y HA 4.330 -14 Y HB2 2.850 -14 Y HB3 3.020 -14 Y HD1 7.050 -14 Y HD2 7.050 -14 Y HE1 6.840 -14 Y HE2 6.840 -14 Y C 176.700 -14 Y CA 60.500 -14 Y CB 39.200 -14 Y CD1 130.060 -14 Y CD2 130.060 -14 Y CE1 115.660 -14 Y CE2 115.660 -14 Y N 117.580 -15 E H 8.950 -15 E HA 3.480 -15 E HB2 1.980 -15 E HB3 1.920 -15 E HG2 2.170 -15 E HG3 2.220 -15 E C 178.900 -15 E CA 60.930 -15 E CB 28.550 -15 E CG 37.160 -15 E CD 183.200 -15 E N 118.080 -16 E H 9.010 -16 E HA 3.830 -16 E HB2 1.960 -16 E HB3 2.000 -16 E HG2 2.490 -16 E HG3 2.290 -16 E C 179.300 -16 E CA 60.000 -16 E CB 28.860 -16 E CG 37.170 -16 E CD 183.700 -16 E N 117.880 -17 F H 8.310 -17 F HA 3.940 -17 F HB2 3.280 -17 F HB3 3.160 -17 F HD1 6.920 -17 F HD2 6.920 -17 F HE1 7.150 -17 F HE2 7.150 -17 F HZ 6.830 -17 F C 176.200 -17 F CA 62.450 -17 F CB 40.260 -17 F CD1 129.760 -17 F CD2 129.760 -17 F CE1 129.260 -17 F CE2 129.260 -17 F CZ 126.860 -17 F N 122.980 -18 L H 8.250 -18 L HA 3.660 -18 L HB2 1.060 -18 L HB3 1.720 -18 L HG 1.550 -18 L HD1 0.210 -18 L HD2 0.580 -18 L C 179.200 -18 L CA 58.020 -18 L CB 40.710 -18 L CG 25.580 -18 L CD1 25.250 -18 L CD2 21.710 -18 L N 116.380 -19 K H 7.750 -19 K HA 3.940 -19 K HB2 1.800 -19 K HB3 1.800 -19 K HG2 1.540 -19 K HG3 1.350 -19 K HD2 1.660 -19 K HD3 1.660 -19 K HE2 2.860 -19 K HE3 2.860 -19 K C 180.700 -19 K CA 58.980 -19 K CB 31.660 -19 K CG 25.270 -19 K CD 28.660 -19 K CE 41.860 -19 K N 115.980 -20 A H 7.910 -20 A HA 4.100 -20 A HB 1.480 -20 A C 179.100 -20 A CA 54.960 -20 A CB 17.590 -20 A N 125.980 -21 L H 7.360 -21 L HA 3.350 -21 L HB2 1.100 -21 L HB3 1.260 -21 L HG 0.890 -21 L HD1 -0.160 -21 L HD2 0.180 -21 L C 176.300 -21 L CA 55.160 -21 L CB 42.790 -21 L CG 24.930 -21 L CD1 22.350 -21 L CD2 24.940 -21 L N 116.280 -22 A H 7.830 -22 A HA 3.880 -22 A HB 1.350 -22 A C 177.300 -22 A CA 52.330 -22 A CB 15.650 -22 A N 117.780 -23 L H 6.820 -23 L HA 4.350 -23 L HB2 1.260 -23 L HB3 1.260 -23 L HG 1.620 -23 L HD1 0.720 -23 L HD2 0.710 -23 L C 174.100 -23 L CA 53.450 -23 L CB 40.500 -23 L CG 26.660 -23 L CD1 26.640 -23 L CD2 22.620 -23 L N 117.580 -24 P HA 4.380 -24 P HB2 1.920 -24 P HB3 2.450 -24 P HG2 2.090 -24 P HG3 2.090 -24 P HD2 3.950 -24 P HD3 3.440 -24 P C 178.000 -24 P CA 62.480 -24 P CB 32.070 -24 P CG 27.960 -24 P CD 15.160 -25 E H 8.840 -25 E HA 3.780 -25 E HB2 2.040 -25 E HB3 2.040 -25 E HG2 2.260 -25 E HG3 2.260 -25 E C 178.500 -25 E CA 59.990 -25 E CB 29.460 -25 E CG 36.160 -25 E CD 183.390 -25 E N 123.280 -26 D H 8.900 -26 D HA 4.290 -26 D HB2 2.500 -26 D HB3 2.640 -26 D C 178.400 -26 D CA 56.860 -26 D CB 39.660 -26 D CG 179.440 -26 D N 116.080 -27 L H 7.200 -27 L HA 4.240 -27 L HB2 1.570 -27 L HB3 1.810 -27 L HG 1.530 -27 L HD1 0.940 -27 L HD2 0.910 -27 L C 178.100 -27 L CA 59.060 -27 L CB 41.780 -27 L CG 27.150 -27 L CD1 23.810 -27 L CD2 25.780 -27 L N 121.280 -28 I H 7.830 -28 I HA 3.180 -28 I HB 1.770 -28 I HG12 1.530 -28 I HG13 1.530 -28 I HG2 0.740 -28 I HD1 0.600 -28 I C 177.800 -28 I CA 66.670 -28 I CB 37.270 -28 I CG1 29.710 -28 I CG2 16.450 -28 I CD1 48.020 -28 I N 119.480 -29 K H 7.750 -29 K HA 3.880 -29 K HB2 1.850 -29 K HB3 1.850 -29 K HG2 1.350 -29 K HG3 1.540 -29 K HD2 1.670 -29 K HD3 1.670 -29 K HE2 2.900 -29 K HE3 2.900 -29 K C 179.400 -29 K CA 59.690 -29 K CB 32.460 -29 K CG 25.560 -29 K CD 29.060 -29 K CE 41.860 -29 K N 115.980 -30 M H 7.460 -30 M HA 4.260 -30 M HB2 2.120 -30 M HB3 2.230 -30 M HG2 2.590 -30 M HG3 2.680 -30 M HE 2.000 -30 M C 178.000 -30 M CA 57.710 -30 M CB 32.960 -30 M CG 31.760 -30 M CE 16.760 -30 M N 116.480 -31 A H 8.520 -31 A HA 4.260 -31 A HB 1.350 -31 A C 180.200 -31 A CA 53.030 -31 A CB 19.180 -31 A N 119.780 -32 R H 7.720 -32 R HA 4.040 -32 R HB2 1.820 -32 R HB3 2.000 -32 R HG2 1.670 -32 R HG3 1.790 -32 R HD2 3.200 -32 R HD3 3.200 -32 R C 176.600 -32 R CA 60.480 -32 R CB 30.340 -32 R CG 26.830 -32 R CD 43.530 -32 R N 120.580 -33 D H 8.290 -33 D HA 4.920 -33 D HB2 2.520 -33 D HB3 2.880 -33 D C 175.800 -33 D CA 54.010 -33 D CB 41.560 -33 D CG 180.390 -33 D N 115.580 -34 I H 7.260 -34 I HA 4.080 -34 I HB 1.930 -34 I HG12 1.380 -34 I HG13 1.660 -34 I HG2 0.840 -34 I HD1 0.890 -34 I C 176.100 -34 I CA 60.440 -34 I CB 37.660 -34 I CG1 27.760 -34 I CG2 17.540 -34 I CD1 47.120 -34 I N 119.880 -35 K H 8.950 -35 K HA 4.660 -35 K HB2 1.610 -35 K HB3 1.860 -35 K HG2 1.340 -35 K HG3 1.340 -35 K HD2 1.070 -35 K HD3 1.320 -35 K C 173.100 -35 K CA 52.590 -35 K CB 32.320 -35 K CG 32.260 -35 K CD 24.260 -35 K CE 41.860 -35 K N 129.980 -36 P HA 4.440 -36 P HB2 2.120 -36 P HB3 1.630 -36 P HG2 1.780 -36 P HG3 1.780 -36 P HD2 3.880 -36 P HD3 3.340 -36 P CA 63.160 -36 P CB 32.460 -36 P CG 27.160 -36 P CD 16.260 -37 I H 8.420 -37 I HA 4.820 -37 I HB 1.670 -37 I HG12 1.060 -37 I HG13 0.860 -37 I HG2 0.870 -37 I HD1 0.860 -37 I C 175.400 -37 I CA 60.130 -37 I CB 40.080 -37 I CG1 28.630 -37 I CG2 17.580 -37 I CD1 48.160 -38 V H 9.440 -38 V HA 5.170 -38 V HB 2.000 -38 V HG1 0.880 -38 V HG2 1.000 -38 V C 174.800 -38 V CA 60.710 -38 V CB 34.880 -38 V CG1 21.360 -38 V N 128.280 -39 E H 9.530 -39 E HA 5.410 -39 E HB2 2.050 -39 E HB3 1.990 -39 E HG2 2.180 -39 E HG3 2.270 -39 E C 176.100 -39 E CA 54.410 -39 E CB 32.060 -39 E CG 36.160 -39 E CD 183.320 -39 E N 127.580 -40 I H 9.630 -40 I HA 5.070 -40 I HB 2.380 -40 I HG12 1.890 -40 I HG13 1.120 -40 I HG2 0.880 -40 I HD1 0.800 -40 I C 175.900 -40 I CA 61.890 -40 I CB 40.360 -40 I CG1 28.460 -40 I CG2 16.960 -40 I CD1 47.760 -40 I N 125.380 -41 Q H 9.260 -41 Q HA 4.660 -41 Q HB2 2.000 -41 Q HB3 1.900 -41 Q HG2 2.230 -41 Q HG3 2.230 -41 Q C 173.400 -41 Q CA 54.770 -41 Q CB 31.340 -41 Q CG 33.460 -41 Q CD 180.170 -41 Q N 127.580 -42 Q H 8.210 -42 Q HA 4.390 -42 Q HB2 0.990 -42 Q HB3 1.720 -42 Q HG2 1.700 -42 Q HG3 0.980 -42 Q C 174.300 -42 Q CA 53.980 -42 Q CB 30.130 -42 Q CG 32.330 -42 Q CD 179.260 -42 Q N 125.580 -43 K H 8.780 -43 K HA 4.360 -43 K HB2 1.590 -43 K HB3 1.730 -43 K HG2 1.220 -43 K HG3 1.220 -43 K HD2 1.610 -43 K HD3 1.610 -43 K HE2 2.850 -43 K HE3 2.850 -43 K C 176.000 -43 K CA 55.160 -43 K CB 33.060 -43 K CG 24.360 -43 K CD 28.960 -43 K CE 41.760 -43 K N 129.830 -44 G H 8.920 -44 G HA2 3.930 -44 G HA3 3.580 -44 G C 173.900 -44 G CA 47.340 -44 G N 116.980 -45 D H 8.820 -45 D HA 4.820 -45 D HB2 2.620 -45 D HB3 3.060 -45 D C 174.300 -45 D CA 54.250 -45 D CB 41.080 -45 D CG 179.960 -45 D N 127.080 -46 D H 8.000 -46 D HA 5.140 -46 D HB2 2.670 -46 D HB3 2.830 -46 D C 174.800 -46 D CA 54.130 -46 D CB 41.360 -46 D CG 180.360 -46 D N 119.880 -47 F H 9.260 -47 F HA 4.960 -47 F HB2 1.210 -47 F HB3 1.650 -47 F HD1 6.660 -47 F HD2 6.660 -47 F HE1 6.930 -47 F HE2 6.840 -47 F HZ 7.020 -47 F C 176.400 -47 F CA 56.370 -47 F CB 43.360 -47 F CD1 128.760 -47 F CD2 128.760 -47 F CE1 126.860 -47 F CE2 126.860 -47 F N 121.980 -48 V H 8.500 -48 V HA 4.470 -48 V HB 1.810 -48 V HG1 0.830 -48 V HG2 0.800 -48 V C 175.600 -48 V CA 62.510 -48 V CB 34.480 -48 V CG1 20.800 -48 V CG2 21.290 -48 V N 121.280 -49 V H 9.340 -49 V HA 5.150 -49 V HB 2.050 -49 V HG1 0.970 -49 V HG2 1.000 -49 V C 175.800 -49 V CA 61.030 -49 V CB 34.350 -49 V CG1 21.560 -49 V CG2 20.810 -49 V N 126.380 -50 T H 9.780 -50 T HA 5.310 -50 T HB 4.060 -50 T HG2 1.090 -50 T C 173.100 -50 T CA 61.520 -50 T CB 70.530 -50 T CG2 21.970 -50 T N 128.380 -51 S H 9.170 -51 S HA 5.300 -51 S HB2 3.640 -51 S HB3 3.830 -51 S C 173.100 -51 S CA 56.410 -51 S CB 64.200 -51 S N 121.680 -52 K H 9.330 -52 K HA 5.340 -52 K HB2 1.720 -52 K HB3 1.830 -52 K HG2 1.370 -52 K HG3 1.370 -52 K HE2 2.870 -52 K HE3 2.870 -52 K C 175.800 -52 K CA 55.750 -52 K CB 36.060 -52 K CG 24.560 -52 K CD 29.560 -52 K CE 42.060 -52 K N 125.880 -53 T H 9.110 -53 T HA 4.890 -53 T HB 4.740 -53 T HG2 1.060 -53 T C 173.100 -53 T CA 58.770 -53 T CB 68.220 -53 T CG2 23.010 -53 T N 116.680 -54 P HA 4.280 -54 P HB2 2.390 -54 P HB3 1.800 -54 P HG2 1.980 -54 P HG3 2.150 -54 P HD2 3.900 -54 P HD3 3.880 -54 P C 177.600 -54 P CA 65.500 -54 P CB 31.730 -54 P CG 28.260 -54 P CD 50.560 -55 R H 8.300 -55 R HA 4.310 -55 R HB2 1.800 -55 R HB3 1.800 -55 R HG2 1.530 -55 R HG3 1.620 -55 R HD2 3.110 -55 R HD3 3.110 -55 R C 176.500 -55 R CA 56.860 -55 R CB 32.120 -55 R CG 28.190 -55 R CD 43.310 -55 R N 112.580 -56 Q H 7.750 -56 Q HA 4.820 -56 Q HB2 1.920 -56 Q HB3 1.920 -56 Q HG2 2.010 -56 Q HG3 2.160 -56 Q C 173.300 -56 Q CA 55.380 -56 Q CB 32.770 -56 Q CG 33.170 -56 Q CD 179.760 -56 Q N 115.780 -57 T H 8.450 -57 T HA 5.160 -57 T HB 3.920 -57 T HG2 1.050 -57 T C 173.800 -57 T CA 61.570 -57 T CB 71.160 -57 T CG2 21.790 -57 T N 117.180 -58 V H 8.930 -58 V HA 4.450 -58 V HB 1.900 -58 V HG1 0.730 -58 V HG2 0.830 -58 V C 174.500 -58 V CA 61.340 -58 V CB 35.180 -58 V CG1 20.970 -58 V CG2 22.460 -58 V N 125.880 -59 T H 8.960 -59 T HA 5.170 -59 T HB 3.780 -59 T HG2 1.060 -59 T C 172.700 -59 T CA 61.960 -59 T CB 70.500 -59 T CG2 21.760 -59 T N 126.180 -60 N H 9.100 -60 N HA 5.250 -60 N HB2 2.570 -60 N HB3 2.400 -60 N C 172.800 -60 N CA 52.650 -60 N CB 44.270 -60 N CG 176.660 -60 N N 124.080 -61 S H 8.800 -61 S HA 5.400 -61 S HB2 3.850 -61 S HB3 3.850 -61 S C 172.500 -61 S CA 56.630 -61 S CB 65.610 -61 S N 115.180 -62 F H 8.210 -62 F HA 4.950 -62 F HB2 3.230 -62 F HB3 2.920 -62 F HD1 6.370 -62 F HD2 6.370 -62 F HE1 6.440 -62 F HE2 6.440 -62 F HZ 6.090 -62 F C 172.400 -62 F CA 56.410 -62 F CB 39.990 -62 F CD1 129.760 -62 F CD2 129.760 -62 F CE1 129.460 -62 F CE2 129.460 -62 F CZ 125.760 -62 F N 116.480 -63 T H 9.740 -63 T HA 5.440 -63 T HB 3.760 -63 T HG2 1.410 -63 T C 175.700 -63 T CA 60.910 -63 T CB 71.740 -63 T CG2 21.560 -63 T N 119.580 -64 L H 9.160 -64 L HA 4.310 -64 L HB2 1.870 -64 L HB3 1.570 -64 L HG 1.190 -64 L HD1 1.170 -64 L HD2 0.600 -64 L C 178.300 -64 L CA 56.180 -64 L CB 41.440 -64 L CG 26.760 -64 L CD1 26.860 -64 L CD2 22.730 -64 L N 126.480 -65 G H 9.070 -65 G HA2 4.190 -65 G HA3 3.100 -65 G C 173.200 -65 G CA 45.580 -65 G N 107.080 -66 K H 7.880 -66 K HA 4.710 -66 K HB2 1.770 -66 K HB3 1.880 -66 K HG2 1.360 -66 K HG3 1.360 -66 K HD2 1.670 -66 K HD3 1.670 -66 K HE2 3.000 -66 K C 175.500 -66 K CA 54.210 -66 K CB 34.760 -66 K CG 25.160 -66 K CD 29.060 -66 K CE 41.760 -66 K N 120.680 -67 E H 8.810 -67 E HA 4.180 -67 E HB2 1.800 -67 E HB3 1.870 -67 E HG2 1.900 -67 E HG3 1.990 -67 E C 174.800 -67 E CA 58.630 -67 E CB 30.460 -67 E CG 37.760 -67 E CD 183.670 -67 E N 129.280 -68 A H 9.280 -68 A HA 4.830 -68 A HB 1.600 -68 A C 175.900 -68 A CA 50.650 -68 A CB 22.580 -68 A N 130.480 -69 D H 8.280 -69 D HA 5.030 -69 D HB2 2.580 -69 D HB3 2.580 -69 D C 174.900 -69 D CA 54.180 -69 D CB 41.640 -69 D CG 180.760 -69 D N 119.480 -70 I H 9.080 -70 I HA 4.550 -70 I HB 1.850 -70 I HG12 0.970 -70 I HG13 1.520 -70 I HG2 0.550 -70 I HD1 0.560 -70 I C 175.400 -70 I CA 56.510 -70 I CB 38.770 -70 I CG1 27.100 -70 I CG2 18.090 -70 I CD1 9.560 -70 I N 126.580 -71 T H 9.360 -71 T HA 5.220 -71 T HB 3.900 -71 T HG2 1.230 -71 T C 174.400 -71 T CA 61.220 -71 T CB 70.350 -71 T CG2 21.040 -71 T N 123.380 -72 T H 8.740 -72 T HA 4.550 -72 T HB 4.550 -72 T HG2 0.960 -72 T C 177.700 -72 T CA 60.260 -72 T CB 70.860 -72 T CG2 22.460 -72 T N 115.580 -73 M H 10.350 -73 M HA 4.080 -73 M HB2 2.300 -73 M HB3 2.100 -73 M HG2 2.820 -73 M HG3 2.330 -73 M HE 2.060 -73 M C 176.100 -73 M CA 58.810 -73 M CB 34.360 -73 M CG 34.260 -73 M CE 18.760 -73 M N 118.980 -74 D H 8.650 -74 D HA 4.660 -74 D HB2 2.770 -74 D HB3 2.190 -74 D C 175.200 -74 D CA 52.670 -74 D CB 38.570 -74 D CG 179.590 -74 D N 111.680 -75 G H 7.570 -75 G HA2 4.010 -75 G HA3 3.620 -75 G C 174.700 -75 G CA 46.120 -75 G N 107.180 -76 K H 8.080 -76 K HA 4.380 -76 K HB2 1.780 -76 K HB3 1.540 -76 K HG2 1.160 -76 K HG3 1.250 -76 K HD2 1.700 -76 K HD3 1.700 -76 K HE2 2.980 -76 K C 175.300 -76 K CA 55.760 -76 K CB 33.610 -76 K CG 25.320 -76 K CD 29.260 -76 K N 119.680 -77 K H 8.030 -77 K HA 5.320 -77 K HB2 1.760 -77 K HB3 1.650 -77 K HG2 1.390 -77 K HG3 1.390 -77 K HD2 1.700 -77 K HD3 1.700 -77 K HE2 2.890 -77 K HE3 2.890 -77 K C 176.100 -77 K CA 54.420 -77 K CB 33.360 -77 K CG 24.360 -77 K CD 29.160 -77 K CE 42.160 -77 K N 119.180 -78 L H 9.160 -78 L HA 4.760 -78 L HB2 1.540 -78 L HB3 1.460 -78 L HG 1.380 -78 L HD1 0.630 -78 L HD2 0.760 -78 L C 175.300 -78 L CA 53.770 -78 L CB 45.710 -78 L CG 26.960 -78 L CD1 26.530 -78 L CD2 24.560 -78 L N 123.580 -79 K H 8.330 -79 K HA 5.550 -79 K HB2 1.530 -79 K HB3 1.670 -79 K HG2 1.370 -79 K HG3 1.410 -79 K HD2 1.540 -79 K HD3 1.540 -79 K HE2 2.860 -79 K HE3 2.860 -79 K C 177.100 -79 K CA 54.600 -79 K CB 34.560 -79 K CG 24.760 -79 K CD 29.560 -79 K N 120.780 -80 C H 8.640 -80 C HA 4.870 -80 C HB2 2.830 -80 C HB3 2.440 -80 C C 172.200 -80 C CA 56.900 -80 C CB 31.680 -80 C N 117.480 -81 T H 8.600 -81 T HA 4.220 -81 T HB 3.830 -81 T HG2 0.560 -81 T C 171.100 -81 T CA 62.240 -81 T CB 69.300 -81 T CG2 20.760 -81 T N 117.280 -82 V H 9.380 -82 V HA 4.160 -82 V HB 1.210 -82 V HG1 0.340 -82 V HG2 -0.190 -82 V C 175.400 -82 V CA 60.760 -82 V CB 32.730 -82 V CG1 21.250 -82 V CG2 19.290 -82 V N 131.480 -83 H H 8.600 -83 H HA 4.920 -83 H HB2 2.790 -83 H HB3 3.030 -83 H HD2 7.050 -83 H HE1 7.790 -83 H C 173.400 -83 H CA 55.170 -83 H CB 33.810 -83 H CD2 118.160 -83 H CE1 108.960 -83 H N 123.280 -83 H ND1 218.100 -83 H NE2 184.700 -84 L H 8.760 -84 L HA 5.310 -84 L HB2 1.900 -84 L HB3 1.410 -84 L HG 1.480 -84 L HD1 0.970 -84 L HD2 0.880 -84 L C 176.500 -84 L CA 53.710 -84 L CB 44.530 -84 L CG 27.030 -84 L CD1 25.860 -84 L CD2 23.900 -84 L N 122.480 -85 A H 9.400 -85 A HA 4.710 -85 A HB 1.270 -85 A C 177.100 -85 A CA 51.270 -85 A CB 20.750 -85 A N 129.980 -86 N H 8.690 -86 N HA 4.360 -86 N HB2 3.030 -86 N HB3 2.720 -86 N HD21 7.640 -86 N HD22 6.930 -86 N C 175.300 -86 N CA 53.990 -86 N CB 37.460 -86 N CG 178.160 -86 N N 129.380 -87 G H 8.510 -87 G HA2 4.230 -87 G HA3 3.670 -87 G C 172.900 -87 G CA 45.710 -87 G N 102.580 -88 K H 7.830 -88 K HA 5.120 -88 K HB2 1.640 -88 K HB3 1.760 -88 K HG2 1.270 -88 K HG3 1.270 -88 K HD2 1.470 -88 K HD3 1.470 -88 K HE2 2.850 -88 K HE3 2.850 -88 K C 175.800 -88 K CA 54.780 -88 K CB 34.660 -88 K CG 24.960 -88 K CD 29.960 -88 K CE 41.860 -88 K N 119.880 -89 L H 8.570 -89 L HA 4.930 -89 L HB2 1.430 -89 L HB3 0.980 -89 L HG 0.890 -89 L HD1 0.150 -89 L HD2 -0.190 -89 L C 177.500 -89 L CA 54.010 -89 L CB 42.230 -89 L CG 26.360 -89 L CD1 22.910 -89 L CD2 23.800 -89 L N 121.780 -90 V H 9.430 -90 V HA 5.160 -90 V HB 1.940 -90 V HG1 0.970 -90 V HG2 0.950 -90 V C 175.200 -90 V CA 61.340 -90 V CB 35.160 -90 V CG1 21.760 -90 V CG2 21.260 -90 V N 123.180 -91 T H 9.360 -91 T HA 4.650 -91 T HB 4.000 -91 T HG2 1.150 -91 T C 173.200 -91 T CA 62.860 -91 T CB 69.460 -91 T CG2 21.380 -91 T N 126.680 -92 K H 9.110 -92 K HA 4.850 -92 K HB2 1.700 -92 K HB3 1.830 -92 K HG2 1.390 -92 K HG3 1.390 -92 K HD2 1.620 -92 K HD3 1.620 -92 K HE2 2.920 -92 K HE3 2.920 -92 K C 174.700 -92 K CA 54.940 -92 K CB 36.050 -92 K CG 24.660 -92 K CD 29.160 -92 K CE 41.760 -92 K N 124.980 -93 S H 8.330 -93 S HA 4.610 -93 S HB2 3.770 -93 S HB3 2.970 -93 S C 173.600 -93 S CA 55.420 -93 S CB 65.990 -93 S N 117.880 -94 E H 8.740 -94 E HA 4.050 -94 E HB2 2.020 -94 E HB3 2.020 -94 E HG2 2.300 -94 E HG3 2.230 -94 E C 177.800 -94 E CA 59.120 -94 E CB 29.060 -94 E CG 36.360 -94 E CD 183.860 -94 E N 119.180 -95 K H 8.280 -95 K HA 4.270 -95 K HB2 1.750 -95 K HB3 1.770 -95 K HG2 1.290 -95 K HG3 1.290 -95 K HD2 1.650 -95 K HE2 2.910 -95 K HE3 3.040 -95 K C 175.600 -95 K CA 55.760 -95 K CB 34.910 -95 K CG 25.010 -95 K CD 28.560 -95 K CE 39.760 -95 K N 113.880 -96 F H 6.980 -96 F HA 5.800 -96 F HB2 3.450 -96 F HB3 3.270 -96 F HD1 6.990 -96 F HD2 6.990 -96 F HE1 7.030 -96 F HE2 7.030 -96 F HZ 7.130 -96 F C 173.300 -96 F CA 55.770 -96 F CB 43.510 -96 F CD1 130.660 -96 F CD2 130.660 -96 F CE1 129.160 -96 F CE2 129.160 -96 F CZ 128.760 -96 F N 112.980 -97 S H 8.710 -97 S HA 5.150 -97 S HB2 3.870 -97 S HB3 3.870 -97 S C 172.000 -97 S CA 57.540 -97 S CB 65.870 -97 S N 112.180 -98 H H 9.540 -98 H HA 5.120 -98 H HB2 3.230 -98 H HB3 2.760 -98 H HD2 6.510 -98 H HE1 7.810 -98 H C 173.300 -98 H CA 57.310 -98 H CB 35.050 -98 H CD2 113.160 -98 H CE1 111.320 -98 H N 127.780 -98 H ND1 253.000 -98 H NE2 162.200 -99 E H 7.970 -99 E HA 5.550 -99 E HB2 1.890 -99 E HB3 1.890 -99 E HG2 2.210 -99 E HG3 2.160 -99 E C 175.000 -99 E CA 54.400 -99 E CB 34.340 -99 E CG 37.260 -99 E CD 183.620 -99 E N 125.280 -100 Q H 9.200 -100 Q HA 5.210 -100 Q HB2 2.070 -100 Q HB3 1.960 -100 Q HG2 2.000 -100 Q HG3 1.920 -100 Q C 173.100 -100 Q CA 54.710 -100 Q CB 32.640 -100 Q CG 32.760 -100 Q CD 176.660 -100 Q N 125.580 -101 E H 8.860 -101 E HA 5.090 -101 E HB2 1.890 -101 E HB3 1.890 -101 E HG2 2.140 -101 E HG3 2.080 -101 E C 173.600 -101 E CA 54.090 -101 E CB 34.440 -101 E CG 35.950 -101 E CD 182.670 -101 E N 124.880 -102 V H 8.800 -102 V HA 4.600 -102 V HB 1.460 -102 V HG1 0.500 -102 V HG2 0.650 -102 V C 174.900 -102 V CA 61.150 -102 V CB 34.090 -102 V CG1 22.750 -102 V CG2 20.850 -102 V N 124.380 -103 K H 8.900 -103 K HA 4.490 -103 K HB2 1.670 -103 K HB3 1.760 -103 K HG2 1.270 -103 K HG3 1.270 -103 K HD2 1.650 -103 K HD3 1.650 -103 K HE2 2.890 -103 K HE3 2.890 -103 K C 176.700 -103 K CA 54.930 -103 K CB 33.410 -103 K CG 24.360 -103 K CD 29.060 -103 K CE 42.360 -103 K N 128.680 -104 G H 9.120 -104 G HA2 4.000 -104 G HA3 3.680 -104 G C 174.100 -104 G CA 47.610 -104 G N 116.580 -105 N H 9.000 -105 N HA 4.940 -105 N HB2 3.240 -105 N HB3 2.870 -105 N HD21 7.700 -105 N HD22 7.040 -105 N C 173.500 -105 N CA 52.900 -105 N CB 38.830 -105 N CG 177.700 -105 N N 125.180 -106 E H 8.070 -106 E HA 5.460 -106 E HB2 2.350 -106 E HB3 2.100 -106 E HG2 2.350 -106 E HG3 2.460 -106 E C 173.500 -106 E CA 55.410 -106 E CB 33.080 -106 E CG 36.000 -106 E CD 183.380 -106 E N 119.880 -107 M H 8.920 -107 M HA 5.100 -107 M HB2 1.410 -107 M HB3 0.610 -107 M HG2 1.900 -107 M HG3 1.900 -107 M HE 0.950 -107 M C 174.700 -107 M CA 53.670 -107 M CB 36.660 -107 M CG 30.660 -107 M CE 15.660 -107 M N 123.580 -108 V H 9.050 -108 V HA 4.810 -108 V HB 1.860 -108 V HG1 0.860 -108 V HG2 0.770 -108 V C 175.600 -108 V CA 61.310 -108 V CB 35.260 -108 V CG1 21.670 -108 V CG2 21.000 -108 V N 126.080 -109 E H 8.980 -109 E HA 5.210 -109 E HB2 1.760 -109 E HB3 1.660 -109 E HG2 1.940 -109 E HG3 1.940 -109 E C 174.300 -109 E CA 53.940 -109 E CB 33.290 -109 E CG 37.360 -109 E CD 183.210 -109 E N 126.880 -110 T H 8.740 -110 T HA 4.790 -110 T HB 3.810 -110 T HG2 0.940 -110 T C 174.800 -110 T CA 61.920 -110 T CB 69.260 -110 T CG2 20.840 -110 T N 120.480 -111 I H 9.400 -111 I HA 5.180 -111 I HB 1.530 -111 I HG12 0.850 -111 I HG13 1.350 -111 I HG2 1.090 -111 I HD1 0.700 -111 I C 174.100 -111 I CA 59.970 -111 I CB 39.470 -111 I CG1 25.760 -111 I CG2 19.020 -111 I CD1 49.360 -111 I N 129.080 -112 T H 9.500 -112 T HA 5.840 -112 T HB 3.940 -112 T HG2 1.080 -112 T C 173.800 -112 T CA 61.330 -112 T CB 70.850 -112 T CG2 21.140 -112 T N 122.580 -113 F H 9.080 -113 F HA 4.760 -113 F HB2 2.920 -113 F HB3 2.690 -113 F HD1 6.840 -113 F HD2 6.840 -113 F HE1 7.280 -113 F HE2 7.280 -113 F C 176.100 -113 F CA 58.370 -113 F CB 43.810 -113 F CD1 129.360 -113 F CD2 129.360 -113 F CE1 129.460 -113 F CE2 129.460 -113 F N 126.280 -114 G H 8.470 -114 G HA2 3.590 -114 G HA3 3.590 -114 G C 175.300 -114 G CA 46.990 -114 G N 116.280 -115 G H 8.530 -115 G HA2 4.100 -115 G HA3 3.600 -115 G C 173.800 -115 G CA 44.840 -115 G N 105.080 -116 V H 8.130 -116 V HA 4.250 -116 V HB 2.230 -116 V HG1 0.960 -116 V HG2 1.020 -116 V C 174.500 -116 V CA 62.030 -116 V CB 33.530 -116 V CG1 21.560 -116 V CG2 21.760 -116 V N 123.480 -117 T H 8.740 -117 T HA 5.380 -117 T HB 3.780 -117 T HG2 0.960 -117 T C 173.500 -117 T CA 61.690 -117 T CB 70.470 -117 T CG2 22.000 -117 T N 123.080 -118 L H 9.580 -118 L HA 4.870 -118 L HB2 0.820 -118 L HB3 0.970 -118 L HG 1.050 -118 L HD1 0.760 -118 L HD2 0.350 -118 L C 174.800 -118 L CA 53.160 -118 L CB 44.610 -118 L CG 24.460 -118 L CD1 24.560 -118 L CD2 28.460 -118 L N 131.680 -119 I H 7.740 -119 I HA 5.090 -119 I HB 1.610 -119 I HG12 1.080 -119 I HG13 1.360 -119 I HG2 0.660 -119 I HD1 0.750 -119 I C 175.700 -119 I CA 59.450 -119 I CB 39.150 -119 I CG1 27.450 -119 I CG2 17.360 -119 I CD1 48.060 -119 I N 124.780 -120 R HA 4.990 -120 R HB2 1.810 -120 R HB3 1.810 -120 R HG2 1.390 -120 R HG3 1.390 -120 R HD2 2.830 -120 R HD3 3.100 -120 R C 175.100 -120 R CA 54.740 -120 R CB 34.060 -120 R CG 27.460 -120 R CD 44.860 -121 R H 9.140 -121 R HA 5.310 -121 R HB2 1.810 -121 R HB3 1.060 -121 R HG2 1.340 -121 R HG3 1.410 -121 R HD2 2.940 -121 R HD3 3.220 -121 R C 174.900 -121 R CA 55.200 -121 R CB 31.590 -121 R CG 28.460 -121 R CD 42.860 -121 R N 127.280 -122 S H 9.360 -122 S HA 5.700 -122 S HB2 3.830 -122 S HB3 3.670 -122 S C 172.000 -122 S CA 57.980 -122 S CB 66.660 -122 S N 117.780 -123 K H 8.710 -123 K HA 5.760 -123 K HB2 1.920 -123 K HB3 1.920 -123 K HG2 1.430 -123 K HG3 1.560 -123 K HD2 1.420 -123 K HD3 1.420 -123 K HE2 2.550 -123 K HE3 2.550 -123 K C 175.400 -123 K CA 53.720 -123 K CB 36.060 -123 K CG 24.160 -123 K CD 29.160 -123 K CE 41.660 -123 K N 120.080 -124 R H 8.120 -124 R HA 3.920 -124 R HB2 1.330 -124 R HB3 1.100 -124 R HG2 0.640 -124 R HG3 0.730 -124 R HD2 2.780 -124 R HD3 2.940 -124 R C 176.600 -124 R CA 56.830 -124 R CB 30.260 -124 R CG 27.260 -124 R CD 42.960 -124 R N 124.380 -125 V H 8.170 -125 V HA 3.980 -125 V HB 1.960 -125 V HG1 0.730 -125 V HG2 0.860 -125 V C 180.900 -125 V CA 63.270 -125 V CB 33.210 -125 V CG1 20.490 -125 V CG2 21.860 -125 V N 127.980 - -S2 -1 0.743559569133 A -2 0.76491562958 F -3 0.791652678647 S -4 0.830783766566 G -5 0.852120962731 T -6 0.868950281584 W -7 0.873516007817 Q -8 0.871782804796 V -9 0.875863556915 Y -10 0.866526834827 A -11 0.838620620606 Q -12 0.774124892887 E -13 0.781351842994 N -14 0.817505440424 Y -15 0.903114595946 E -16 0.917565475785 E -17 0.914300333414 F -18 0.902444450734 L -19 0.890629995378 K -20 0.865064022811 A -21 0.839175095991 L -22 0.795052735741 A -23 0.795213360304 L -24 0.818026434489 P -25 0.872490355183 E -26 0.899716191299 D -27 0.905952151673 L -28 0.909930114037 I -29 0.89712748601 K -30 0.871899903384 M -31 0.834374076621 A -32 0.800803455315 R -33 0.777005296057 D -34 0.758227751784 I -35 0.771075415089 K -36 0.803167055108 P -37 0.857137185794 I -38 0.888799626061 V -39 0.895163192032 E -40 0.879533082009 I -41 0.853646998133 Q -42 0.830826553195 Q -43 0.815718042887 K -44 0.806994168906 G -45 0.804258370206 D -46 0.793293248826 D -47 0.806659873435 F -48 0.830239077816 V -49 0.876483007801 V -50 0.897844914018 T -51 0.896644012974 S -52 0.872176177088 K -53 0.825670573463 T -54 0.805250585184 P -55 0.800348459068 R -56 0.831478620772 Q -57 0.849566754664 T -58 0.867836417048 V -59 0.878200084418 T -60 0.888110871024 N -61 0.897831554809 S -62 0.887905478592 F -63 0.864483421708 T -64 0.824777465544 L -65 0.817126499466 G -66 0.830830966523 K -67 0.851723828385 E -68 0.863345999562 A -69 0.862273406207 D -70 0.875954500833 I -71 0.874569833846 T -72 0.86120207349 T -73 0.824324735888 M -74 0.752253254815 D -75 0.73807129116 G -76 0.756820193867 K -77 0.835237426869 K -78 0.869682358067 L -79 0.876965972645 K -80 0.861472598471 C -81 0.834067973295 T -82 0.821304312786 V -83 0.8139491417 H -84 0.832064263694 L -85 0.826238236907 A -86 0.826275541846 N -87 0.809857008726 G -88 0.829429574395 K -89 0.84561330437 L -90 0.876175722824 V -91 0.87290561289 T -92 0.870384889749 K -93 0.848532351912 S -94 0.858933778049 E -95 0.871370223352 K -96 0.905204108105 F -97 0.909279380306 S -98 0.912668777455 H -99 0.910381176605 E -100 0.908266992884 Q -101 0.889736060813 E -102 0.854237607543 V -103 0.818914026581 K -104 0.816595091673 G -105 0.838466610162 N -106 0.873818240684 E -107 0.887903150242 M -108 0.883837057614 V -109 0.882878242761 E -110 0.885524765966 T -111 0.89393421913 I -112 0.877310462906 T -113 0.823623798711 F -114 0.787842201736 G -115 0.772824294817 G -116 0.81447947679 V -117 0.856611972501 T -118 0.896365555771 L -119 0.901331905625 I -120 0.901319636614 R -121 0.906680340106 R -122 0.908135628092 S -123 0.90039240359 K -124 0.864629916309 R -125 0.848357171971 V - -pH -7.00 diff --git a/train_model/shifts/R184_bmr15854.tab b/train_model/shifts/R184_bmr15854.tab deleted file mode 100644 index aabe74e..0000000 --- a/train_model/shifts/R184_bmr15854.tab +++ /dev/null @@ -1,1454 +0,0 @@ -DATA SEQUENCE AFSGTWQVYAQENYEEFLKALALPEDLIKMARDIKPIVEIQQKGDDFVVTSKTPRQTVTNSFTLGKEADITTMDGKKLKCTVHLANGKLVTKSEKFSHEQEVKGNEMVETITFGGVTLIRRSKRV - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 A HA 4.560 -1 A HB 1.420 -1 A CA 52.940 -1 A CB 18.940 -2 F H 8.500 -2 F HA 4.440 -2 F HB2 3.060 -2 F HB3 3.380 -2 F HD1 7.360 -2 F C 175.830 -2 F CA 61.200 -2 F CB 40.830 -2 F CD1 132.060 -2 F N 115.450 -3 S H 8.110 -3 S HA 4.500 -3 S HB2 3.960 -3 S C 174.500 -3 S CA 60.030 -3 S CB 60.750 -3 S N 110.970 -4 G H 9.130 -4 G HA2 4.080 -4 G HA3 3.900 -4 G C 170.800 -4 G CA 44.180 -4 G N 111.440 -5 T H 8.310 -5 T HA 4.980 -5 T HB 3.930 -5 T HG2 1.160 -5 T C 172.630 -5 T CA 62.940 -5 T CB 68.830 -5 T CG2 22.470 -5 T N 117.650 -6 W H 9.590 -6 W HA 5.180 -6 W HB2 3.140 -6 W HB3 3.320 -6 W HD1 7.110 -6 W HE1 9.630 -6 W HE3 6.990 -6 W HH2 7.000 -6 W HZ2 7.400 -6 W HZ3 6.800 -6 W C 175.200 -6 W CA 55.330 -6 W CB 31.860 -6 W CD1 127.940 -6 W CE3 118.340 -6 W CH2 124.140 -6 W CZ2 114.840 -6 W N 127.250 -7 Q H 9.360 -7 Q HA 5.050 -7 Q HB2 2.220 -7 Q HB3 2.050 -7 Q HE21 6.730 -7 Q HE22 7.710 -7 Q HG2 2.450 -7 Q HG3 2.310 -7 Q C 175.900 -7 Q CA 54.160 -7 Q CB 31.840 -7 Q CG 33.210 -7 Q N 122.220 -7 Q NE2 112.940 -8 V H 8.590 -8 V HA 4.510 -8 V HB 2.060 -8 V HG1 0.840 -8 V HG2 0.970 -8 V C 175.880 -8 V CA 63.560 -8 V CB 31.860 -8 V CG1 20.700 -8 V CG2 22.470 -8 V N 131.220 -9 Y H 9.600 -9 Y HA 5.180 -9 Y HB2 2.890 -9 Y HB3 3.440 -9 Y HD1 7.160 -9 Y HE1 6.840 -9 Y C 174.170 -9 Y CA 56.510 -9 Y CB 40.670 -9 Y CD1 134.140 -9 Y CE1 118.310 -9 Y N 122.780 -10 A H 7.380 -10 A HA 4.720 -10 A HB 1.210 -10 A C 175.130 -10 A CA 51.800 -10 A CB 22.470 -10 A N 125.550 -11 Q H 8.760 -11 Q HA 5.290 -11 Q HB2 1.800 -11 Q HB3 1.750 -11 Q HG2 1.990 -11 Q HG3 1.800 -11 Q C 174.430 -11 Q CA 54.160 -11 Q CB 32.450 -11 Q CG 35.380 -11 Q N 118.250 -12 E H 9.350 -12 E HA 4.670 -12 E HB2 1.990 -12 E HB3 2.080 -12 E HG2 2.170 -12 E HG3 2.340 -12 E C 176.630 -12 E CA 55.920 -12 E CB 31.860 -12 E CG 34.800 -12 E N 123.350 -13 N H 9.240 -13 N HA 4.780 -13 N HB2 3.230 -13 N HB3 3.540 -13 N HD21 7.950 -13 N HD22 7.210 -13 N C 175.750 -13 N CA 54.150 -13 N CB 44.940 -13 N N 117.150 -13 N ND2 114.630 -14 Y HA 4.540 -14 Y HB2 2.910 -14 Y HB3 3.110 -14 Y HD1 7.170 -14 Y HE1 6.820 -14 Y C 177.130 -14 Y CA 60.030 -14 Y CB 39.490 -14 Y CD1 132.750 -14 Y CE1 118.310 -14 Y N 118.250 -15 E H 8.970 -15 E HA 3.680 -15 E HB2 2.070 -15 E HG2 2.340 -15 E C 179.130 -15 E CA 61.210 -15 E CB 28.340 -15 E CG 37.140 -15 E N 117.650 -16 E H 9.020 -16 E HA 3.950 -16 E HB2 2.070 -16 E HG2 2.610 -16 E HG3 2.410 -16 E C 179.230 -16 E CA 60.030 -16 E CB 28.340 -16 E CG 37.730 -16 E N 118.250 -17 F H 8.490 -17 F HA 4.130 -17 F HB2 3.290 -17 F HB3 3.480 -17 F HD1 7.160 -17 F HE1 7.310 -17 F C 176.030 -17 F CA 62.380 -17 F CB 40.070 -17 F CD1 132.750 -17 F CE1 129.640 -17 F N 123.910 -18 L H 8.460 -18 L HA 3.770 -18 L HB2 1.170 -18 L HB3 1.880 -18 L HD1 0.660 -18 L HD2 0.290 -18 L HG 1.650 -18 L C 179.530 -18 L CA 58.270 -18 L CB 41.240 -18 L CD1 22.440 -18 L CD2 25.990 -18 L CG 25.990 -18 L N 117.150 -19 K H 7.760 -19 K HA 4.120 -19 K HB2 1.930 -19 K HD2 1.740 -19 K HE2 2.940 -19 K HG2 1.450 -19 K HG3 1.660 -19 K C 180.740 -19 K CA 58.860 -19 K CB 31.860 -19 K CD 29.280 -19 K CE 41.840 -19 K CG 25.400 -19 K N 116.550 -20 A H 8.050 -20 A HA 4.270 -20 A HB 1.620 -20 A C 179.080 -20 A CA 54.740 -20 A CB 17.770 -20 A N 125.600 -21 L H 7.330 -21 L HA 3.780 -21 L HB2 1.260 -21 L HB3 1.700 -21 L HD1 0.490 -21 L HD2 0.010 -21 L HG 1.240 -21 L C 175.570 -21 L CA 55.340 -21 L CB 41.840 -21 L CD1 25.990 -21 L CD2 21.880 -21 L CG 25.400 -21 L N 115.470 -22 A H 7.990 -22 A HA 4.010 -22 A HB 1.440 -22 A C 177.030 -22 A CA 52.400 -22 A CB 16.600 -22 A N 117.720 -23 L H 7.010 -23 L HA 4.440 -23 L HB2 1.380 -23 L HB3 1.350 -23 L HD1 0.850 -23 L HD2 0.860 -23 L HG 1.680 -23 L C 174.680 -23 L CA 53.580 -23 L CB 41.840 -23 L CD1 24.140 -23 L CD2 26.570 -23 L CG 28.160 -23 L N 118.850 -24 P HA 4.570 -24 P HB2 2.520 -24 P HB3 2.150 -24 P HD2 4.060 -24 P HD3 3.600 -24 P HG2 2.140 -24 P HG3 2.210 -24 P C 177.860 -24 P CA 62.380 -24 P CB 32.450 -24 P CD 50.640 -24 P CG 27.740 -25 E H 8.910 -25 E HA 3.900 -25 E HB2 2.090 -25 E HB3 2.150 -25 E HG2 2.400 -25 E HG3 2.390 -25 E C 178.170 -25 E CA 60.030 -25 E CB 29.510 -25 E CG 35.970 -25 E N 122.220 -26 D H 9.000 -26 D HA 4.410 -26 D HB2 2.740 -26 D HB3 2.610 -26 D C 178.640 -26 D CA 56.510 -26 D CB 39.490 -26 D N 116.030 -27 L H 7.440 -27 L HA 4.400 -27 L HB2 1.840 -27 L HB3 1.600 -27 L HD1 0.950 -27 L HD2 0.910 -27 L HG 1.820 -27 L C 178.510 -27 L CA 56.510 -27 L CB 41.350 -27 L CD1 24.820 -27 L CD2 23.040 -27 L CG 27.740 -27 L N 119.970 -28 I H 8.040 -28 I HA 3.430 -28 I HB 1.930 -28 I HD1 0.750 -28 I HG12 0.750 -28 I HG13 1.620 -28 I HG2 0.860 -28 I C 177.740 -28 I CA 66.490 -28 I CB 37.140 -28 I CD1 13.070 -28 I CG1 30.100 -28 I CG2 16.600 -28 I N 121.650 -29 K H 7.830 -29 K HA 3.940 -29 K HB2 1.930 -29 K HD2 1.730 -29 K HE2 3.010 -29 K HG2 1.660 -29 K HG3 1.460 -29 K C 179.230 -29 K CA 60.030 -29 K CB 31.840 -29 K CD 29.440 -29 K CE 42.420 -29 K CG 25.400 -29 K N 116.600 -30 M H 7.290 -30 M HA 4.270 -30 M HB2 2.360 -30 M HB3 2.180 -30 M HE 2.160 -30 M HG2 2.790 -30 M HG3 2.580 -30 M C 177.740 -30 M CA 58.270 -30 M CB 33.620 -30 M CE 17.180 -30 M CG 31.860 -30 M N 116.600 -31 A H 8.410 -31 A HA 4.180 -31 A HB 1.590 -31 A C 180.680 -31 A CA 54.160 -31 A CB 20.120 -31 A N 119.970 -32 R H 8.000 -32 R HA 4.130 -32 R HB2 1.930 -32 R HB3 2.030 -32 R HD2 3.250 -32 R HG2 1.910 -32 R HG3 1.710 -32 R C 176.840 -32 R CA 60.620 -32 R CB 30.680 -32 R CD 43.600 -32 R CG 27.740 -32 R N 118.260 -33 D H 7.980 -33 D HA 4.970 -33 D HB2 2.980 -33 D HB3 2.670 -33 D C 176.020 -33 D CA 54.140 -33 D CB 41.840 -33 D N 116.030 -34 I H 7.550 -34 I HA 4.150 -34 I HB 2.020 -34 I HD1 0.920 -34 I HG12 1.370 -34 I HG13 1.770 -34 I HG2 0.950 -34 I C 175.830 -34 I CA 61.210 -34 I CB 38.320 -34 I CD1 13.070 -34 I CG1 28.340 -34 I CG2 17.770 -34 I N 120.590 -35 K H 8.990 -35 K HA 4.730 -35 K HB2 1.940 -35 K HB3 1.710 -35 K HD2 1.660 -35 K HE2 2.980 -35 K HE3 3.070 -35 K HG2 1.450 -35 K HG3 1.210 -35 K C 173.230 -35 K CA 52.980 -35 K CB 33.030 -35 K CD 29.440 -35 K CE 42.420 -35 K CG 24.810 -35 K N 129.530 -36 P HA 4.730 -36 P HB2 1.770 -36 P HB3 2.180 -36 P HD2 3.420 -36 P HD3 3.900 -36 P HG2 2.050 -36 P C 173.930 -36 P CA 62.940 -36 P CB 32.450 -36 P CD 51.230 -36 P CG 27.160 -37 I H 8.400 -37 I HA 5.090 -37 I HB 1.750 -37 I HD1 0.940 -37 I HG12 1.110 -37 I HG13 1.780 -37 I HG2 0.950 -37 I C 175.290 -37 I CA 62.810 -37 I CB 40.660 -37 I CD1 13.660 -37 I CG1 29.920 -37 I CG2 17.840 -37 I N 121.100 -38 V H 9.550 -38 V HA 5.180 -38 V HB 2.120 -38 V HG2 0.950 -38 V C 174.910 -38 V CA 61.200 -38 V CB 34.790 -38 V CG2 20.710 -38 V N 128.410 -39 E H 9.710 -39 E HA 5.510 -39 E HB2 2.170 -39 E HB3 2.070 -39 E HG2 2.330 -39 E HG3 2.240 -39 E C 175.960 -39 E CA 54.160 -39 E CB 31.840 -39 E CG 36.540 -39 E N 127.850 -40 I H 9.760 -40 I HA 5.130 -40 I HB 2.460 -40 I HD1 0.930 -40 I HG12 1.260 -40 I HG13 2.020 -40 I HG2 0.980 -40 I C 175.990 -40 I CA 61.790 -40 I CB 40.660 -40 I CD1 13.070 -40 I CG1 28.920 -40 I CG2 17.180 -40 I N 126.150 -41 Q H 9.380 -41 Q HA 4.740 -41 Q HB2 1.980 -41 Q HB3 2.090 -41 Q HE21 6.880 -41 Q HE22 7.670 -41 Q HG2 2.310 -41 Q C 173.450 -41 Q CA 54.730 -41 Q CB 31.270 -41 Q CG 33.140 -41 Q N 127.850 -41 Q NE2 111.810 -42 Q H 8.310 -42 Q HA 4.440 -42 Q HB2 1.110 -42 Q HB3 1.770 -42 Q HE21 7.720 -42 Q HE22 6.960 -42 Q HG2 1.140 -42 Q HG3 1.840 -42 Q C 174.530 -42 Q CA 54.160 -42 Q CB 30.100 -42 Q CG 32.450 -42 Q N 125.600 -42 Q NE2 108.430 -43 K H 8.290 -43 K HA 4.420 -43 K HB2 1.680 -43 K HB3 1.810 -43 K HD2 1.680 -43 K HE2 2.940 -43 K HG2 1.330 -43 K C 176.020 -43 K CA 54.160 -43 K CB 33.030 -43 K CD 29.440 -43 K CE 41.840 -43 K CG 24.230 -43 K N 129.530 -44 G H 9.040 -44 G HA2 4.020 -44 G HA3 3.660 -44 G C 173.820 -44 G CA 47.710 -44 G N 116.600 -45 D H 8.920 -45 D HA 4.920 -45 D HB2 2.720 -45 D HB3 3.170 -45 D C 174.250 -45 D CA 54.140 -45 D CB 38.560 -45 D N 127.250 -46 D H 8.090 -46 D HA 5.290 -46 D HB2 2.970 -46 D HB3 2.760 -46 D C 174.810 -46 D CA 54.160 -46 D CB 41.240 -46 D N 119.970 -47 F H 9.360 -47 F HA 5.050 -47 F HB2 1.380 -47 F HB3 1.790 -47 F HD1 6.800 -47 F HE1 6.930 -47 F C 176.290 -47 F CA 56.510 -47 F CB 43.010 -47 F CD1 131.030 -47 F CE1 131.030 -47 F N 122.220 -48 V H 8.580 -48 V HA 5.140 -48 V HB 1.870 -48 V HG1 0.910 -48 V HG2 0.950 -48 V C 175.400 -48 V CA 62.340 -48 V CB 33.340 -48 V CG1 20.740 -48 V CG2 21.290 -48 V N 121.650 -49 V H 9.440 -49 V HA 5.140 -49 V HB 2.110 -49 V HG1 1.070 -49 V HG2 0.920 -49 V C 175.870 -49 V CA 61.180 -49 V CB 33.800 -49 V CG1 21.320 -49 V CG2 18.630 -49 V N 127.850 -50 T H 9.810 -50 T HA 5.530 -50 T HB 4.170 -50 T HG2 0.950 -50 T C 173.480 -50 T CA 61.210 -50 T CB 70.600 -50 T CG2 21.880 -50 T N 127.850 -51 S H 9.380 -51 S HA 5.380 -51 S HB2 3.870 -51 S C 173.480 -51 S CA 57.100 -51 S CB 64.730 -51 S N 123.350 -52 K H 9.610 -52 K HA 5.270 -52 K HB2 1.870 -52 K HB3 1.790 -52 K HD2 1.730 -52 K HD3 1.610 -52 K HE2 2.780 -52 K HG2 1.410 -52 K C 175.880 -52 K CA 56.510 -52 K CB 33.280 -52 K CD 29.510 -52 K CE 41.840 -52 K CG 25.400 -52 K N 124.940 -53 T H 8.630 -53 T HA 5.040 -53 T HB 4.580 -53 T HG2 1.230 -53 T C 173.020 -53 T CA 59.430 -53 T CB 69.430 -53 T CG2 22.470 -53 T N 114.910 -54 P HA 4.390 -54 P HB2 1.910 -54 P HB3 2.540 -54 P HD2 4.040 -54 P HD3 3.760 -54 P HG2 2.090 -54 P HG3 2.260 -54 P C 177.260 -54 P CA 65.900 -54 P CB 31.860 -54 P CD 50.640 -54 P CG 28.340 -55 R H 7.960 -55 R HA 4.540 -55 R HB2 2.060 -55 R HB3 1.670 -55 R HD2 3.250 -55 R HD3 3.190 -55 R HG2 1.570 -55 R HG3 1.630 -55 R C 175.460 -55 R CA 55.330 -55 R CB 31.860 -55 R CD 43.010 -55 R CG 27.160 -55 R N 110.970 -56 Q H 7.510 -56 Q HA 4.930 -56 Q HB2 2.050 -56 Q HB3 1.910 -56 Q HE21 7.470 -56 Q HE22 7.000 -56 Q HG2 2.360 -56 Q HG3 2.200 -56 Q C 173.700 -56 Q CA 58.530 -56 Q CB 31.860 -56 Q CG 33.620 -56 Q N 117.720 -56 Q NE2 111.250 -57 T H 8.630 -57 T HA 5.530 -57 T HB 4.030 -57 T HG2 1.160 -57 T C 173.330 -57 T CA 64.590 -57 T CB 71.770 -57 T CG2 21.290 -57 T N 121.100 -58 V H 8.920 -58 V HA 5.100 -58 V HB 2.010 -58 V HG2 0.960 -58 V C 173.830 -58 V CA 54.740 -58 V CB 34.800 -58 V CG2 21.240 -58 V N 125.040 -59 T H 8.830 -59 T HA 5.320 -59 T HB 3.860 -59 T HG2 1.170 -59 T C 173.010 -59 T CA 61.790 -59 T CB 71.180 -59 T CG2 21.880 -59 T N 123.910 -60 N H 9.340 -60 N HA 5.400 -60 N HB2 2.760 -60 N HB3 2.600 -60 N HD21 8.540 -60 N HD22 8.150 -60 N C 172.880 -60 N CA 52.400 -60 N CB 43.600 -60 N N 124.450 -60 N ND2 118.530 -61 S H 8.890 -61 S HA 5.490 -61 S HB2 3.950 -61 S C 172.590 -61 S CA 56.510 -61 S CB 65.740 -61 S N 114.850 -62 F H 8.330 -62 F HA 5.060 -62 F HB2 3.290 -62 F HB3 3.060 -62 F HD1 6.540 -62 F HE1 6.380 -62 F C 172.630 -62 F CA 56.510 -62 F CB 40.660 -62 F CD1 131.820 -62 F CE1 128.940 -62 F N 117.150 -63 T H 9.710 -63 T HA 5.550 -63 T HB 3.820 -63 T HG2 1.500 -63 T C 175.480 -63 T CA 61.200 -63 T CB 71.770 -63 T CG2 21.880 -63 T N 119.350 -64 L H 9.250 -64 L HA 4.410 -64 L HB2 1.690 -64 L HB3 1.970 -64 L HD1 1.260 -64 L HD2 0.690 -64 L HG 2.350 -64 L C 178.340 -64 L CA 56.510 -64 L CB 41.840 -64 L CD1 27.160 -64 L CD2 23.050 -64 L CG 26.570 -64 L N 126.150 -65 G H 9.120 -65 G HA2 4.280 -65 G HA3 3.240 -65 G C 173.230 -65 G CA 45.940 -65 G N 107.030 -66 K H 7.990 -66 K HA 4.790 -66 K HB2 1.970 -66 K HB3 1.830 -66 K HD2 1.780 -66 K HE2 3.090 -66 K HG2 1.410 -66 K C 175.530 -66 K CA 54.140 -66 K CB 34.800 -66 K CD 29.510 -66 K CE 42.420 -66 K CG 24.240 -66 K N 120.540 -67 E H 8.880 -67 E HA 4.290 -67 E HB2 2.000 -67 E HB3 1.940 -67 E HG2 2.070 -67 E C 174.850 -67 E CA 58.860 -67 E CB 30.100 -67 E N 128.970 -68 A H 9.430 -68 A HA 4.920 -68 A HB 1.670 -68 A C 175.660 -68 A CA 50.630 -68 A CB 23.050 -68 A N 130.050 -69 D H 8.380 -69 D HA 5.210 -69 D HB2 2.650 -69 D C 175.130 -69 D CA 53.580 -69 D CB 41.840 -69 D N 119.350 -70 I H 9.120 -70 I HA 4.540 -70 I HB 1.930 -70 I HD1 0.570 -70 I HG12 1.110 -70 I HG13 1.420 -70 I HG2 0.660 -70 I C 175.420 -70 I CA 57.100 -70 I CB 38.900 -70 I CD1 9.550 -70 I CG1 27.160 -70 I CG2 17.190 -70 I N 126.150 -71 T H 9.460 -71 T HA 5.310 -71 T HB 4.020 -71 T HG2 1.360 -71 T C 175.020 -71 T CA 61.790 -71 T CB 70.010 -71 T CG2 21.290 -71 T N 123.350 -72 T H 9.090 -72 T HA 4.350 -72 T HB 3.930 -72 T HG2 1.340 -72 T C 177.430 -72 T CA 61.600 -72 T CB 70.010 -72 T CG2 20.710 -72 T N 116.600 -73 M HA 4.140 -73 M HB2 2.660 -73 M HB3 2.740 -73 M HE 2.070 -73 M HG2 2.230 -73 M HG3 2.040 -73 M C 176.130 -73 M CA 58.840 -73 M CB 33.620 -73 M CE 17.770 -74 D H 8.590 -74 D HA 4.640 -74 D HB2 2.960 -74 D HB3 2.360 -74 D C 175.160 -74 D CA 52.990 -74 D CB 39.490 -74 D N 112.650 -75 G H 7.980 -75 G HA2 4.160 -75 G HA3 3.660 -75 G C 174.760 -75 G CA 45.940 -75 G N 107.600 -76 K H 7.850 -76 K HA 4.400 -76 K HB2 1.850 -76 K HB3 1.770 -76 K HD2 1.600 -76 K HE2 2.970 -76 K HG2 1.490 -76 K C 174.850 -76 K CA 55.920 -76 K CB 33.030 -76 K CD 29.030 -76 K CE 42.240 -76 K CG 24.540 -76 K N 121.100 -77 K H 8.210 -77 K HA 5.410 -77 K HB2 1.930 -77 K HB3 1.760 -77 K HD2 1.670 -77 K HE2 2.940 -77 K HG2 1.490 -77 K C 176.230 -77 K CA 54.740 -77 K CB 34.200 -77 K CD 28.920 -77 K CE 41.970 -77 K CG 24.810 -77 K N 118.850 -78 L H 9.310 -78 L HA 4.790 -78 L HB2 1.660 -78 L HD1 0.730 -78 L HD2 0.710 -78 L HG 1.430 -78 L C 175.130 -78 L CA 54.140 -78 L CB 44.770 -78 L CD1 25.400 -78 L CD2 27.170 -78 L CG 27.160 -78 L N 123.350 -79 K H 8.430 -79 K HA 5.530 -79 K HB2 1.760 -79 K HD2 1.760 -79 K HE2 2.980 -79 K HG2 1.430 -79 K CA 54.160 -79 K CB 33.030 -79 K CD 28.920 -79 K CE 42.430 -79 K CG 24.220 -79 K N 121.650 -80 C H 8.910 -80 C HA 4.990 -80 C HB2 2.990 -80 C HB3 2.670 -80 C C 175.900 -80 C CA 57.080 -80 C CB 31.270 -80 C N 117.650 -81 T H 8.620 -81 T HA 5.210 -81 T HB 3.910 -81 T HG2 0.670 -81 T C 172.360 -81 T CA 61.210 -81 T CB 70.010 -81 T CG2 21.290 -81 T N 116.050 -82 V H 9.510 -82 V HA 4.310 -82 V HB 1.310 -82 V HG1 -0.100 -82 V HG2 0.450 -82 V C 175.230 -82 V CA 61.200 -82 V CB 32.440 -82 V CG1 17.770 -82 V CG2 21.880 -82 V N 131.750 -83 H H 8.800 -83 H HA 4.970 -83 H HB2 2.890 -83 H HB3 3.080 -83 H HD2 7.060 -83 H C 173.430 -83 H CA 55.160 -83 H CB 34.140 -83 H CD2 120.720 -83 H N 123.910 -84 L H 8.830 -84 L HA 5.360 -84 L HB2 1.480 -84 L HB3 1.970 -84 L HD1 1.050 -84 L HD2 0.970 -84 L HG 1.550 -84 L C 176.430 -84 L CA 53.850 -84 L CB 44.190 -84 L CD1 25.990 -84 L CD2 23.640 -84 L CG 27.340 -84 L N 122.220 -85 A H 9.410 -85 A HA 4.760 -85 A HB 1.340 -85 A C 176.930 -85 A CA 51.220 -85 A CB 20.600 -85 A N 130.100 -86 N HA 4.450 -86 N HB2 3.110 -86 N HB3 2.800 -86 N HD21 7.700 -86 N HD22 7.010 -86 N C 175.230 -86 N CA 54.160 -86 N CB 34.930 -86 N ND2 112.930 -87 G H 8.600 -87 G HA2 4.330 -87 G HA3 3.760 -87 G C 173.000 -87 G CA 45.940 -87 G N 102.550 -88 K H 7.930 -88 K HA 5.110 -88 K HB2 1.820 -88 K HD2 1.610 -88 K HE2 2.910 -88 K HG2 1.310 -88 K HG3 1.460 -88 K C 175.310 -88 K CA 54.730 -88 K CB 34.800 -88 K CD 30.100 -88 K CE 43.010 -88 K CG 24.810 -88 K N 119.950 -89 L H 8.610 -89 L HA 5.200 -89 L HB2 2.640 -89 L HD1 -0.130 -89 L HD2 0.240 -89 L HG 1.980 -89 L C 175.430 -89 L CA 54.140 -89 L CB 41.840 -89 L CD1 24.230 -89 L CD2 23.640 -89 L CG 35.970 -89 L N 122.150 -90 V H 9.470 -90 V HA 4.560 -90 V HB 2.020 -90 V HG2 0.940 -90 V C 175.050 -90 V CA 61.340 -90 V CB 32.690 -90 V CG2 21.290 -90 V N 122.220 -91 T H 8.830 -91 T HA 4.760 -91 T HB 4.080 -91 T HG2 1.200 -91 T C 173.230 -91 T CA 62.330 -91 T CB 70.010 -91 T CG2 21.580 -91 T N 123.910 -92 K H 9.170 -92 K HA 4.760 -92 K HB2 1.790 -92 K HB3 1.830 -92 K HD2 1.630 -92 K HE2 2.930 -92 K HG2 1.400 -92 K C 174.470 -92 K CA 55.320 -92 K CB 35.380 -92 K CD 29.510 -92 K CE 42.110 -92 K CG 24.230 -92 K N 125.050 -93 S H 8.320 -93 S HB2 3.880 -93 S C 173.770 -93 S CA 55.340 -93 S CB 62.140 -93 S N 117.750 -94 E H 8.760 -94 E HA 4.310 -94 E CA 54.240 -94 E N 120.530 -95 K HB2 2.170 -95 K HB3 2.020 -95 K HD2 1.700 -95 K HE2 3.030 -95 K HE3 3.130 -95 K HG2 1.670 -95 K HG3 1.480 -95 K CB 34.790 -95 K CD 32.040 -95 K CE 42.540 -95 K CG 25.400 -96 F H 7.140 -96 F HA 5.810 -96 F HB2 3.490 -96 F HB3 3.340 -96 F HD1 7.170 -96 F HE1 6.950 -96 F CA 56.490 -96 F CB 43.600 -96 F CD1 133.090 -96 F CE1 133.090 -96 F N 113.250 -97 S H 8.660 -97 S HA 5.810 -97 S HB2 4.010 -97 S HB3 3.950 -97 S CA 57.680 -97 S CB 66.490 -97 S N 111.530 -98 H H 9.440 -98 H HA 5.780 -98 H HB2 3.220 -98 H HB3 3.180 -98 H HD2 9.410 -98 H CA 58.720 -98 H CB 35.380 -98 H N 125.550 -99 E HA 5.410 -99 E HB2 1.950 -99 E HG2 2.210 -99 E HG3 2.240 -99 E CA 54.740 -99 E CB 34.200 -99 E CG 37.140 -100 Q H 9.060 -100 Q HA 5.150 -100 Q HB2 1.740 -100 Q HE21 7.040 -100 Q HE22 6.500 -100 Q HG2 2.060 -100 Q CA 53.140 -100 Q CB 34.200 -100 Q N 124.450 -101 E H 9.110 -101 E HA 5.110 -101 E HB2 2.060 -101 E HB3 1.940 -101 E C 173.660 -101 E CA 54.740 -101 E CB 33.620 -101 E N 126.150 -102 V H 8.900 -102 V HA 4.650 -102 V HB 1.490 -102 V HG1 0.830 -102 V HG2 0.500 -102 V C 175.090 -102 V CA 61.160 -102 V CB 34.200 -102 V CG1 21.300 -102 V CG2 23.050 -102 V N 125.030 -103 K H 9.010 -103 K HA 4.660 -103 K HB2 1.820 -103 K HB3 1.750 -103 K HD2 1.680 -103 K HE2 2.990 -103 K HG2 1.400 -103 K C 176.630 -103 K CA 55.320 -103 K CB 33.620 -103 K CD 29.510 -103 K CE 41.820 -103 K CG 24.230 -103 K N 128.930 -104 G H 9.190 -104 G HA2 4.080 -104 G HA3 3.760 -104 G C 174.030 -104 G CA 47.520 -104 G N 117.130 -105 N H 9.120 -105 N HA 5.050 -105 N HB2 3.330 -105 N HB3 2.970 -105 N HD21 7.110 -105 N HD22 7.800 -105 N C 173.470 -105 N CA 52.970 -105 N CB 39.490 -105 N N 126.130 -106 E H 8.150 -106 E HA 5.610 -106 E HB2 2.470 -106 E HB3 2.190 -106 E HG2 2.430 -106 E HG3 2.580 -106 E C 173.520 -106 E CA 55.340 -106 E CB 33.030 -106 E CG 36.550 -106 E N 119.970 -107 M H 8.970 -107 M HA 5.140 -107 M HB2 1.500 -107 M HB3 0.470 -107 M HE 1.150 -107 M HG2 1.860 -107 M HG3 2.040 -107 M C 174.820 -107 M CA 54.460 -107 M CB 35.970 -107 M CE 15.420 -107 M CG 30.680 -107 M N 123.910 -108 V H 9.140 -108 V HA 4.820 -108 V HB 1.980 -108 V HG2 0.960 -108 V C 175.230 -108 V CA 61.180 -108 V CB 34.210 -108 V CG2 20.810 -108 V N 126.160 -109 E H 9.170 -109 E HA 5.440 -109 E HB2 1.980 -109 E HG2 2.160 -109 E HG3 1.990 -109 E C 174.290 -109 E CA 53.840 -109 E CB 32.430 -109 E CG 37.630 -109 E N 127.830 -110 T H 8.920 -110 T HA 5.170 -110 T HB 3.930 -110 T HG2 1.080 -110 T C 174.810 -110 T CA 60.840 -110 T CB 70.010 -110 T CG2 21.300 -110 T N 118.850 -111 I H 9.410 -111 I HA 5.320 -111 I HB 1.760 -111 I HD1 0.970 -111 I HG12 1.010 -111 I HG13 1.800 -111 I HG2 1.170 -111 I C 174.850 -111 I CA 60.450 -111 I CB 40.660 -111 I CD1 13.620 -111 I CG1 28.920 -111 I CG2 18.940 -111 I N 127.830 -112 T H 9.350 -112 T HA 5.840 -112 T HB 4.080 -112 T HG2 1.170 -112 T C 173.950 -112 T CA 61.210 -112 T CB 70.600 -112 T CG2 21.150 -112 T N 123.350 -113 F H 9.330 -113 F HA 4.860 -113 F HB2 3.310 -113 F HB3 2.820 -113 F HD1 7.090 -113 F HE1 7.310 -113 F C 175.460 -113 F CA 58.840 -113 F CB 43.290 -113 F CD1 132.750 -113 F CE1 130.690 -113 F N 125.050 -114 G H 8.480 -114 G HA2 3.500 -114 G HA3 3.500 -114 G C 175.210 -114 G CA 46.840 -114 G N 115.450 -115 G H 8.580 -115 G HA2 4.200 -115 G HA3 3.640 -115 G C 173.710 -115 G CA 44.620 -115 G N 104.760 -116 V H 8.200 -116 V HA 4.350 -116 V HB 2.360 -116 V HG1 1.040 -116 V HG2 1.160 -116 V C 174.130 -116 V CA 61.790 -116 V CB 34.110 -116 V CG1 21.830 -116 V CG2 21.880 -116 V N 123.350 -117 T H 8.800 -117 T HA 5.320 -117 T HB 3.910 -117 T HG2 1.080 -117 T C 173.540 -117 T CA 61.790 -117 T CB 69.980 -117 T CG2 21.290 -117 T N 122.750 -118 L H 9.490 -118 L HA 4.800 -118 L HB2 0.730 -118 L HB3 1.280 -118 L HD1 0.860 -118 L HD2 0.310 -118 L HG 1.110 -118 L C 175.280 -118 L CA 53.560 -118 L CB 44.110 -118 L CD1 24.230 -118 L CD2 25.990 -118 L CG 27.160 -118 L N 131.250 -119 I H 7.900 -119 I HA 5.130 -119 I HB 1.690 -119 I HD1 0.840 -119 I HG12 1.110 -119 I HG13 1.510 -119 I HG2 0.760 -119 I C 175.480 -119 I CA 59.920 -119 I CB 39.490 -119 I CD1 13.570 -119 I CG1 27.750 -119 I CG2 17.180 -119 I N 125.040 -120 R H 9.550 -120 R HA 5.420 -120 R HB2 1.990 -120 R HD2 2.990 -120 R HG2 1.720 -120 R C 174.920 -120 R CA 54.750 -120 R CB 34.200 -120 R CD 41.840 -120 R CG 28.920 -120 R N 126.150 -121 R H 9.250 -121 R HA 5.410 -121 R HB2 1.180 -121 R HB3 1.940 -121 R HD2 3.010 -121 R HD3 3.330 -121 R HG2 1.530 -121 R HG3 1.420 -121 R C 174.810 -121 R CA 54.910 -121 R CB 31.790 -121 R CD 43.010 -121 R CG 28.920 -121 R N 127.850 -122 S H 9.620 -122 S HA 5.820 -122 S HB2 3.810 -122 S HB3 3.930 -122 S C 172.490 -122 S CA 57.680 -122 S CB 67.080 -122 S N 117.720 -123 K H 8.700 -123 K HA 5.800 -123 K HB2 2.010 -123 K HD2 1.550 -123 K HE2 2.620 -123 K HG2 1.650 -123 K HG3 1.550 -123 K C 175.470 -123 K CA 53.570 -123 K CB 35.970 -123 K CD 29.510 -123 K CE 41.840 -123 K CG 24.810 -123 K N 119.980 -124 R H 8.260 -124 R HA 4.040 -124 R HB2 1.410 -124 R HB3 1.170 -124 R HD2 2.890 -124 R HD3 3.030 -124 R HG2 0.840 -124 R HG3 0.790 -124 R C 176.560 -124 R CA 57.100 -124 R CB 30.680 -124 R CD 43.010 -124 R CG 27.160 -124 R N 124.500 -125 V H 8.360 -125 V HA 4.080 -125 V HB 2.050 -125 V HG1 0.850 -125 V HG2 0.960 -125 V C 180.960 -125 V CA 63.840 -125 V CB 33.620 -125 V CG1 20.690 -125 V CG2 21.880 -125 V N 128.410 - -S2 -1 0.772861107357 A -2 0.789998849716 F -3 0.814654339813 S -4 0.846945425447 G -5 0.866202242445 T -6 0.878826076052 W -7 0.883743057604 Q -8 0.883618976717 V -9 0.887319662192 Y -10 0.88234422147 A -11 0.868494330013 Q -12 0.824246764799 E -13 0.825779046685 N -14 0.845412423227 Y -15 0.900767016608 E -16 0.911442359523 E -17 0.906782783162 F -18 0.891746643702 L -19 0.872766475614 K -20 0.836099933814 A -21 0.796897083808 L -22 0.746702106842 A -23 0.750797560328 L -24 0.787435519964 P -25 0.853071922051 E -26 0.883065472252 D -27 0.884640174793 L -28 0.893717724038 I -29 0.89396332484 K -30 0.884294857898 M -31 0.860701009854 A -32 0.81384771285 R -33 0.772255650873 D -34 0.749465120408 I -35 0.778253490954 K -36 0.828259958726 P -37 0.878855797965 I -38 0.898987542564 V -39 0.901414017038 E -40 0.886219954831 I -41 0.864041615474 Q -42 0.840206803483 Q -43 0.826841540518 K -44 0.814999770006 G -45 0.814012899808 D -46 0.818557031901 D -47 0.840405152268 F -48 0.868327350975 V -49 0.895727896831 V -50 0.905357999108 T -51 0.888105398617 S -52 0.847068168428 K -53 0.813844471257 T -54 0.814943699875 P -55 0.849834011601 R -56 0.898616123179 Q -57 0.926248864953 T -58 0.934433985673 V -59 0.921973073223 T -60 0.910832996055 N -61 0.904514461306 S -62 0.893366135756 F -63 0.869398807763 T -64 0.834563900386 L -65 0.825835460592 G -66 0.839266408885 K -67 0.855319987704 E -68 0.866295426026 A -69 0.858800286406 D -70 0.863582920079 I -71 0.849579235271 T -72 0.823687587969 T -73 0.78428473184 M -74 0.727521069903 D -75 0.727561167963 G -76 0.757244460183 K -77 0.837702436157 K -78 0.872829439656 L -79 0.884235577852 K -80 0.871047456019 C -81 0.855729239974 T -82 0.842889984796 V -83 0.83596778531 H -84 0.84181627922 L -85 0.832462819729 A -86 0.829022220332 N -87 0.827315811857 G -88 0.846455837969 K -89 0.85751452855 L -90 0.859083372625 V -91 0.850375248523 T -92 0.837721968928 K -93 0.829832603789 S -94 0.840068247228 E -95 0.870390257364 K -96 0.911080254075 F -97 0.931113296364 S -98 0.938108581366 H -99 0.928866428247 E -100 0.918109921517 Q -101 0.894331665333 E -102 0.86085386846 V -103 0.830319994655 K -104 0.829625133158 G -105 0.850036648676 N -106 0.879653472266 E -107 0.891918798567 M -108 0.89603385753 V -109 0.899964737904 E -110 0.903635135057 T -111 0.903733265288 I -112 0.886512099143 T -113 0.844057380886 F -114 0.814916375075 G -115 0.800977445591 G -116 0.829302231206 V -117 0.858899870637 T -118 0.891238477206 L -119 0.902578022979 I -120 0.9109269214 R -121 0.918225404841 R -122 0.915828713256 S -123 0.903535464771 K -124 0.864850124632 R -125 0.847700301483 V - -pH -7.20 diff --git a/train_model/shifts/R185_bmr6828.tab b/train_model/shifts/R185_bmr6828.tab deleted file mode 100644 index 265af10..0000000 --- a/train_model/shifts/R185_bmr6828.tab +++ /dev/null @@ -1,410 +0,0 @@ -DATA SEQUENCE HMVSRYVPDMGDLIWVDFDPTKGSAQAGHRPAVVLSPFMYNNKTGMCLCVPCTTQSKGYPFEVVLSGQERDGVALADQVKSIAWRARGATKKGTVAPEELQLIKAKINVLIG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -200 H CA 56.520 -200 H CB 30.800 -201 M H 8.330 -201 M CA 55.580 -201 M CB 33.040 -201 M N 122.630 -202 V H 8.220 -202 V CA 62.490 -202 V CB 33.020 -202 V N 122.550 -203 S H 8.490 -203 S CA 58.310 -203 S CB 64.000 -203 S N 120.090 -204 R H 8.520 -204 R CA 55.980 -204 R CB 30.960 -204 R N 124.340 -205 Y H 8.270 -205 Y CA 58.350 -205 Y CB 38.880 -206 V H 7.280 -206 V CA 57.680 -206 V CB 35.060 -206 V N 131.120 -207 P CA 62.290 -207 P CB 33.010 -208 D H 8.080 -208 D CA 50.440 -208 D N 121.600 -209 M H 8.580 -209 M CA 57.090 -209 M CB 33.510 -209 M N 122.360 -210 G H 9.480 -210 G CA 45.330 -210 G N 115.710 -211 D H 8.160 -211 D CA 55.530 -211 D CB 40.700 -211 D N 120.690 -212 L H 8.510 -212 L CA 53.540 -212 L CB 44.610 -212 L N 124.110 -213 I H 9.400 -213 I CA 58.900 -213 I CB 42.250 -213 I N 118.490 -214 W H 8.920 -214 W CA 55.550 -214 W CB 31.540 -214 W N 120.750 -215 V H 8.690 -215 V CA 60.520 -215 V CB 34.950 -215 V N 120.410 -216 D H 8.360 -216 D CA 54.990 -216 D CB 40.260 -216 D N 122.300 -217 F H 8.030 -217 F CA 57.880 -217 F CB 40.790 -218 D H 8.330 -218 D CA 50.880 -218 D CB 41.650 -218 D N 123.840 -219 P CA 63.900 -219 P CB 32.240 -220 T H 8.250 -220 T CA 63.160 -220 T N 112.620 -221 K H 7.750 -221 K CA 56.380 -221 K CB 32.970 -221 K N 122.060 -222 G H 8.120 -222 G CA 45.690 -222 G N 109.450 -223 S H 8.190 -223 S CA 58.500 -223 S CB 64.040 -223 S N 115.930 -224 A H 8.420 -224 A CA 52.890 -224 A CB 18.960 -224 A N 126.140 -225 Q H 8.140 -225 Q CA 56.010 -225 Q N 118.590 -226 A H 8.140 -226 A CA 52.890 -226 A CB 19.580 -226 A N 124.300 -227 G H 8.290 -227 G CA 45.340 -227 G N 108.370 -228 H H 7.910 -228 H CA 56.260 -228 H CB 31.170 -229 R H 8.660 -229 R CA 53.400 -229 R CB 31.300 -229 R N 122.210 -230 P CA 61.670 -230 P CB 32.450 -231 A H 9.120 -231 A CA 51.150 -231 A CB 23.120 -231 A N 122.770 -232 V H 9.140 -232 V CA 61.240 -232 V CB 33.570 -232 V N 120.380 -233 V H 9.180 -233 V CA 63.930 -233 V CB 32.110 -233 V N 128.510 -234 L H 9.420 -234 L CA 55.000 -234 L CB 45.700 -235 S H 7.430 -235 S CA 55.300 -235 S CB 63.120 -235 S N 109.700 -236 P CA 62.840 -236 P CB 33.350 -237 F H 8.650 -237 F CA 62.310 -237 F CB 40.310 -237 F N 121.680 -238 M H 9.200 -238 M CA 59.530 -238 M CB 32.030 -238 M N 117.180 -239 Y H 7.070 -239 Y CA 61.700 -239 Y CB 39.020 -239 Y N 120.480 -240 N H 8.450 -240 N CA 54.580 -240 N CB 36.870 -240 N N 123.640 -241 N H 9.160 -241 N CA 55.490 -241 N CB 39.810 -241 N N 117.030 -242 K H 7.650 -242 K CA 59.070 -242 K N 118.520 -243 T H 7.860 -243 T CA 62.900 -243 T CB 71.560 -243 T N 104.620 -244 G H 7.670 -244 G CA 46.070 -244 G N 110.360 -245 M H 8.550 -245 M CA 53.130 -245 M CB 34.670 -245 M N 120.100 -246 C H 8.850 -246 C CA 56.100 -246 C CB 30.510 -246 C N 108.600 -247 L H 8.580 -247 L CA 53.890 -247 L CB 44.680 -247 L N 122.650 -248 C H 9.290 -248 C CA 56.190 -248 C CB 33.770 -249 V H 8.400 -249 V CA 57.010 -249 V CB 31.880 -249 V N 111.260 -250 P CA 62.460 -250 P CB 33.010 -251 C H 7.510 -251 C CA 56.820 -251 C CB 30.980 -251 C N 114.200 -252 T H 9.320 -252 T CA 59.480 -252 T CB 70.670 -252 T N 117.020 -253 T H 7.960 -253 T CA 63.960 -253 T CB 70.080 -253 T N 114.560 -254 Q H 7.950 -254 Q CA 55.130 -254 Q CB 30.930 -254 Q N 120.310 -255 S H 8.620 -255 S CA 57.420 -255 S N 118.760 -256 K H 10.360 -256 K CA 55.340 -256 K CB 34.020 -256 K N 128.080 -257 G H 8.960 -257 G CA 45.880 -258 Y H 7.270 -258 Y CA 55.140 -258 Y CB 38.610 -258 Y N 122.880 -259 P CA 65.180 -259 P CB 32.000 -260 F H 6.410 -260 F CA 58.320 -260 F CB 38.880 -260 F N 112.570 -261 E H 7.380 -261 E CA 56.140 -261 E CB 31.080 -261 E N 119.020 -262 V H 9.140 -262 V CA 62.400 -262 V CB 35.440 -262 V N 123.590 -263 V H 8.660 -263 V CA 64.330 -263 V CB 32.180 -263 V N 129.380 -264 L H 8.720 -264 L CA 52.810 -264 L N 128.020 -265 S H 9.410 -265 S CA 59.310 -265 S CB 64.280 -265 S N 121.250 -266 G H 8.940 -266 G CA 45.950 -266 G N 111.210 -267 Q H 7.790 -267 Q CA 53.730 -267 Q CB 28.730 -267 Q N 118.070 -268 E H 8.760 -268 E CA 58.310 -268 E CB 30.110 -268 E N 123.480 -269 R H 8.030 -269 R CA 55.450 -269 R N 116.990 -270 D H 8.390 -270 D CA 54.920 -270 D CB 40.880 -270 D N 119.660 -271 G H 8.080 -271 G CA 46.210 -271 G N 104.890 -272 V H 8.150 -272 V CA 60.990 -272 V CB 33.900 -272 V N 119.900 -273 A H 9.360 -273 A CA 50.690 -273 A CB 20.490 -273 A N 128.540 -274 L H 8.300 -274 L CA 52.730 -274 L CB 39.850 -274 L N 122.640 -275 A H 8.190 -275 A CA 55.550 -275 A CB 21.040 -275 A N 124.070 -276 D H 8.800 -276 D CA 53.570 -276 D CB 38.300 -276 D N 104.940 -277 Q H 7.430 -277 Q CA 55.090 -277 Q CB 27.720 -277 Q N 122.130 -278 V H 6.380 -278 V CA 61.800 -278 V CB 31.900 -278 V N 118.360 -279 K H 8.800 -279 K CA 55.020 -279 K CB 36.070 -279 K N 121.000 -280 S H 8.060 -280 S CA 56.960 -280 S CB 63.180 -280 S N 116.330 -281 I H 9.220 -281 I CA 58.840 -281 I CB 41.910 -281 I N 125.570 -282 A H 8.690 -282 A CA 50.710 -282 A CB 16.690 -282 A N 131.110 -283 W H 7.410 -283 W CA 59.430 -283 W CB 27.900 -283 W N 123.330 -284 R H 6.050 -284 R CA 59.970 -284 R CB 29.080 -284 R N 124.770 -285 A H 8.130 -285 A CA 54.460 -285 A N 123.180 -286 R H 7.670 -286 R CA 56.480 -286 R CB 31.300 -286 R N 113.280 -287 G H 7.760 -287 G CA 46.280 -287 G N 109.700 -288 A H 8.400 -288 A CA 52.530 -288 A CB 22.330 -288 A N 121.620 -289 T H 8.440 -289 T CA 60.540 -289 T CB 72.000 -289 T N 114.560 -290 K H 8.250 -290 K CA 57.760 -290 K N 126.490 -291 K H 9.330 -291 K CA 55.120 -291 K CB 33.260 -291 K N 128.410 -292 G H 7.730 -292 G CA 45.570 -292 G N 107.740 -293 T H 8.520 -293 T CA 61.020 -293 T CB 72.570 -293 T N 115.070 -294 V H 8.660 -294 V CA 59.970 -294 V CB 32.070 -295 A H 8.550 -295 A CA 50.760 -295 A CB 17.700 -295 A N 126.300 -296 P CA 66.060 -296 P CB 31.760 -297 E H 9.650 -297 E CA 59.940 -297 E CB 28.720 -297 E N 116.550 -298 E H 7.280 -298 E CA 58.810 -298 E CB 28.860 -298 E N 120.710 -299 L H 7.830 -299 L CA 57.970 -299 L CB 41.740 -299 L N 120.530 -300 Q H 8.190 -300 Q CA 58.690 -300 Q CB 28.360 -300 Q N 116.380 -301 L H 7.600 -301 L CA 57.940 -301 L CB 42.200 -301 L N 122.070 -302 I H 8.120 -302 I CA 66.330 -302 I CB 38.520 -302 I N 119.470 -303 K H 8.130 -303 K CA 61.100 -303 K CB 33.130 -303 K N 117.230 -304 A H 8.470 -304 A CA 55.280 -304 A CB 18.210 -304 A N 122.720 -305 K H 8.030 -305 K CA 59.510 -305 K CB 33.160 -305 K N 118.520 -306 I H 7.880 -306 I CA 66.010 -306 I CB 38.190 -306 I N 119.610 -307 N H 8.260 -307 N CA 56.670 -307 N CB 39.410 -307 N N 118.580 -308 V H 7.550 -308 V CA 65.740 -308 V CB 31.890 -308 V N 118.820 -309 L H 7.300 -309 L CA 56.950 -309 L N 119.860 -310 I H 7.820 -311 G H 7.810 - -S2 - -pH -7.00 diff --git a/train_model/shifts/R186_bmr6833.tab b/train_model/shifts/R186_bmr6833.tab deleted file mode 100644 index b22cb89..0000000 --- a/train_model/shifts/R186_bmr6833.tab +++ /dev/null @@ -1,397 +0,0 @@ -DATA SEQUENCE HMVSRYVPDMGDLIWVDFDPTKGSAQAGHPAVVLSPFMYNNKTGMCLCVPCTTQSKGYPFEVVLSGQERDGVALADQVKSIAWRARGATKKGTVAPEELQLIKAKINVLIG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -200 H CA 56.550 -200 H CB 30.810 -201 M H 8.320 -201 M CA 55.450 -201 M CB 33.120 -201 M N 122.940 -202 V H 8.210 -202 V CA 62.370 -202 V CB 33.000 -202 V N 122.640 -203 S H 8.470 -203 S CA 58.020 -203 S CB 63.910 -203 S N 120.530 -204 R H 8.520 -204 R CA 55.830 -204 R CB 30.900 -204 R N 124.480 -205 Y H 8.270 -205 Y CA 58.170 -205 Y CB 38.870 -206 V H 7.290 -206 V CA 57.390 -206 V CB 34.890 -206 V N 131.180 -207 P CA 62.280 -207 P CB 32.950 -208 D H 8.130 -208 D CA 50.320 -208 D N 121.730 -209 M H 8.590 -209 M CA 56.740 -209 M CB 33.560 -209 M N 122.390 -210 G H 9.410 -210 G CA 45.260 -210 G N 115.490 -211 D H 8.090 -211 D CA 55.310 -211 D CB 40.540 -211 D N 120.800 -212 L H 8.500 -212 L CA 53.300 -212 L CB 44.540 -212 L N 124.710 -213 I H 9.430 -213 I CA 58.580 -213 I CB 42.200 -213 I N 118.710 -214 W H 8.810 -214 W CA 55.060 -214 W CB 31.100 -214 W N 120.330 -215 V H 8.700 -215 V CA 62.050 -215 V N 121.440 -216 D H 9.000 -216 D CA 58.140 -216 D CB 42.670 -216 D N 123.560 -217 F H 7.630 -217 F CA 57.220 -217 F CB 41.300 -218 D H 8.240 -218 D CA 49.980 -218 D CB 41.920 -218 D N 127.010 -219 P CA 62.170 -219 P CB 32.380 -220 T H 8.230 -220 T CA 63.430 -220 T N 111.550 -221 K H 7.480 -221 K CA 55.990 -221 K CB 33.290 -221 K N 121.270 -222 G H 7.860 -222 G CA 45.750 -222 G N 108.540 -223 S H 8.330 -223 S CA 58.700 -223 S CB 63.750 -223 S N 116.400 -224 A H 8.390 -224 A CA 52.860 -224 A CB 19.060 -224 A N 125.870 -225 Q H 8.110 -225 Q CA 56.090 -225 Q N 118.690 -226 A H 8.180 -226 A CA 53.080 -226 A CB 19.230 -226 A N 123.940 -227 G H 8.150 -228 H H 7.880 -228 H CA 55.520 -228 H CB 30.700 -230 P CA 62.280 -230 P CB 31.250 -231 A H 9.230 -231 A CA 50.800 -231 A CB 24.300 -231 A N 122.180 -232 V H 9.170 -232 V CA 61.020 -232 V CB 33.930 -232 V N 120.090 -233 V H 9.140 -233 V CA 64.070 -233 V CB 32.030 -233 V N 128.610 -234 L H 9.410 -234 L CA 54.880 -234 L CB 45.690 -235 S H 7.430 -235 S CA 55.120 -235 S CB 62.980 -235 S N 110.160 -236 P CA 63.010 -236 P CB 33.580 -237 F H 8.900 -237 F CA 62.150 -237 F CB 40.490 -237 F N 123.120 -238 M H 9.470 -238 M CA 59.430 -238 M CB 32.370 -238 M N 116.640 -239 Y H 7.110 -239 Y CA 61.620 -239 Y CB 39.700 -239 Y N 118.500 -240 N H 8.300 -240 N CA 54.620 -240 N CB 36.920 -240 N N 124.250 -241 N H 9.170 -241 N CA 55.450 -241 N CB 39.960 -241 N N 116.540 -242 K H 7.070 -242 K CA 58.240 -242 K N 116.840 -243 T H 7.590 -243 T CA 62.280 -243 T CB 71.370 -243 T N 103.410 -244 G H 7.640 -244 G CA 45.880 -244 G N 109.480 -245 M H 8.610 -245 M CA 53.920 -245 M CB 36.210 -245 M N 120.340 -246 C H 8.880 -246 C CA 56.130 -246 C CB 30.780 -246 C N 109.030 -247 L H 8.410 -247 L CA 53.460 -247 L CB 44.900 -247 L N 121.480 -248 C H 9.470 -248 C CA 56.310 -248 C CB 33.390 -249 V H 8.490 -249 V CA 57.290 -249 V CB 31.990 -249 V N 111.100 -250 P CA 62.370 -250 P CB 33.720 -251 C H 7.680 -251 C CA 56.650 -251 C CB 30.690 -251 C N 115.040 -252 T H 9.240 -252 T CA 58.710 -252 T CB 70.640 -252 T N 116.410 -253 T H 7.910 -253 T CA 63.620 -253 T CB 70.130 -253 T N 114.340 -254 Q H 7.900 -254 Q CA 55.140 -254 Q CB 30.950 -254 Q N 121.470 -255 S H 8.510 -255 S CA 57.080 -255 S N 117.810 -256 K H 10.640 -256 K CA 55.650 -256 K CB 35.710 -256 K N 127.730 -257 G H 8.840 -257 G CA 45.600 -258 Y H 7.380 -258 Y CA 54.740 -258 Y CB 39.540 -258 Y N 122.400 -259 P CA 64.370 -259 P CB 29.160 -260 F H 5.570 -260 F CA 58.800 -260 F CB 38.990 -260 F N 111.090 -261 E H 7.630 -261 E CA 56.270 -261 E CB 31.140 -261 E N 119.420 -262 V H 9.090 -262 V CA 62.570 -262 V CB 35.450 -262 V N 122.880 -263 V H 8.670 -263 V CA 63.950 -263 V CB 31.910 -263 V N 129.580 -264 L H 8.820 -264 L CA 52.920 -264 L N 128.400 -265 S H 9.410 -265 S CA 59.460 -265 S CB 64.000 -265 S N 121.920 -266 G H 8.970 -266 G CA 45.890 -266 G N 111.540 -267 Q H 7.650 -267 Q CA 53.590 -267 Q CB 28.720 -267 Q N 118.030 -268 E H 8.780 -268 E CA 58.300 -268 E CB 30.270 -268 E N 124.020 -269 R H 8.030 -269 R CA 55.370 -269 R N 117.330 -270 D H 8.460 -270 D CA 54.990 -270 D CB 40.800 -270 D N 119.400 -271 G H 8.100 -271 G CA 46.280 -271 G N 104.410 -272 V H 8.020 -272 V CA 61.080 -272 V CB 33.480 -272 V N 120.320 -273 A H 9.230 -273 A CA 50.920 -273 A CB 20.280 -273 A N 129.320 -274 L H 8.240 -274 L CA 52.560 -274 L CB 39.630 -274 L N 122.570 -275 A H 8.040 -275 A CA 55.300 -275 A CB 21.120 -275 A N 124.230 -276 D H 8.750 -276 D CA 53.490 -276 D CB 37.990 -276 D N 103.910 -277 Q H 7.390 -277 Q CA 55.860 -277 Q CB 27.720 -277 Q N 123.100 -278 V H 6.350 -278 V CA 62.650 -278 V CB 31.790 -278 V N 118.220 -279 K H 8.910 -279 K CA 54.500 -279 K CB 36.230 -280 S H 8.150 -280 S CA 56.570 -280 S CB 63.130 -280 S N 116.860 -281 I CA 58.180 -281 I CB 42.600 -282 A H 8.760 -282 A CA 50.510 -282 A CB 16.820 -282 A N 129.550 -283 W H 7.220 -283 W CA 59.390 -283 W CB 27.970 -283 W N 122.860 -284 R H 5.970 -284 R CA 59.770 -284 R CB 29.030 -284 R N 125.380 -285 A H 8.010 -285 A CA 54.310 -285 A N 123.580 -286 R H 7.560 -286 R CA 56.920 -286 R CB 31.510 -286 R N 113.860 -287 G H 7.790 -287 G CA 46.060 -288 A H 8.240 -288 A CA 52.460 -288 A CB 22.150 -288 A N 121.950 -289 T CA 60.940 -289 T CB 72.090 -290 K H 8.140 -290 K CA 57.800 -290 K N 127.190 -291 K H 9.260 -291 K CA 54.790 -291 K CB 33.290 -291 K N 128.410 -292 G H 7.730 -292 G CA 45.550 -292 G N 108.090 -293 T H 8.500 -293 T CA 60.800 -293 T CB 72.280 -293 T N 115.260 -294 V H 8.620 -294 V CA 59.710 -294 V CB 32.030 -295 A H 8.510 -295 A CA 50.690 -295 A CB 17.870 -295 A N 126.300 -296 P CA 65.940 -296 P CB 32.320 -297 E H 9.640 -297 E CA 59.960 -297 E CB 28.750 -297 E N 116.840 -298 E H 7.260 -298 E CA 58.500 -298 E CB 28.840 -298 E N 120.810 -299 L H 7.790 -299 L CA 57.880 -299 L CB 41.860 -299 L N 120.580 -300 Q H 8.210 -300 Q CA 58.740 -300 Q CB 28.390 -300 Q N 116.400 -301 L H 7.590 -301 L CA 57.770 -301 L CB 42.180 -301 L N 122.390 -302 I H 8.070 -302 I CA 66.200 -302 I CB 38.680 -302 I N 119.620 -303 K H 8.100 -303 K CA 60.840 -303 K CB 33.120 -303 K N 117.110 -304 A H 8.470 -304 A CA 55.160 -304 A CB 18.440 -304 A N 122.640 -305 K H 7.890 -305 K CA 59.910 -305 K CB 33.480 -305 K N 118.670 -306 I H 7.820 -306 I CA 65.950 -306 I CB 38.030 -306 I N 119.610 -307 N H 8.410 -307 N CA 56.840 -307 N CB 39.440 -307 N N 118.270 -308 V H 7.490 -308 V CA 64.870 -308 V CB 31.780 -308 V N 117.090 -309 L H 7.300 -309 L CA 57.290 -309 L N 121.460 -310 I H 7.910 -311 G H 7.690 - -S2 - -pH -7.00 diff --git a/train_model/shifts/R187_ubiquitin.tab b/train_model/shifts/R187_ubiquitin.tab deleted file mode 100644 index 16c70c8..0000000 --- a/train_model/shifts/R187_ubiquitin.tab +++ /dev/null @@ -1,493 +0,0 @@ -DATA SEQUENCE MQIFVKTLTGKTITLEVEPSDTIENVKAKIQDKEGIPPDQQRLIFAGKQLEDGRTLSDYNIQKESTLHLVL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 M HA 4.23 -1 M CA 54.44 -1 M CB 33.26 -1 M C 170.25 -2 Q HA 5.25 -2 Q CA 55.07 -2 Q CB 30.75 -2 Q C 175.63 -2 Q N 123.99 -2 Q H 8.9 -3 I HA 4.21 -3 I CA 59.56 -3 I CB 42.2 -3 I C 172.16 -3 I N 116.11 -3 I H 8.32 -4 F HA 5.63 -4 F CA 55.2 -4 F CB 41.47 -4 F C 175.03 -4 F N 118.88 -4 F H 8.61 -5 V HA 4.72 -5 V CA 60.61 -5 V CB 34.22 -5 V C 174.58 -5 V N 121.77 -5 V H 9.3 -6 K HA 5.37 -6 K CA 54.51 -6 K CB 35.04 -6 K C 176.85 -6 K N 128.29 -6 K H 8.82 -7 T HA 4.97 -7 T CA 60.46 -7 T CB 70.62 -7 T C 176.62 -7 T N 116.17 -7 T H 8.73 -8 L HA 4.31 -8 L CA 57.57 -8 L CB 41.96 -8 L C 178.51 -8 L N 122.1 -8 L H 9.1 -9 T HA 4.43 -9 T CA 61.39 -9 T CB 69.13 -9 T C 175.23 -9 T N 106.36 -9 T H 7.63 -10 G CA 45.45 -10 G C 173.78 -10 G N 109.66 -10 G H 7.81 -11 K HA 4.36 -11 K CA 56.27 -11 K CB 33.19 -11 K C 175.65 -11 K N 122.37 -11 K H 7.28 -12 T HA 5.05 -12 T CA 62.38 -12 T CB 69.9 -12 T C 174.03 -12 T N 121.21 -12 T H 8.65 -13 I HA 4.54 -13 I CA 59.97 -13 I CB 40.94 -13 I C 174.93 -13 I N 127.88 -13 I H 9.45 -14 T HA 4.96 -14 T CA 61.93 -14 T CB 69.64 -14 T C 173.5 -14 T N 122.29 -14 T H 8.71 -15 L HA 4.78 -15 L CA 52.82 -15 L CB 47.06 -15 L C 174.38 -15 L N 125.57 -15 L H 8.71 -16 E HA 4.92 -16 E CA 54.81 -16 E CB 29.44 -16 E C 175.57 -16 E N 122.93 -16 E H 8.14 -17 V HA 4.71 -17 V CA 58.42 -17 V CB 36.39 -17 V C 173.87 -17 V N 117.98 -17 V H 8.9 -18 E HA 5.08 -18 E CA 52.71 -18 E CB 30.3 -18 E C 175.87 -18 E N 119.76 -18 E H 8.64 -19 P HA 4.14 -19 P CA 65.46 -19 P CB 31.94 -19 P C 175.02 -19 P N 134.55 -20 S HA 4.37 -20 S CA 57.39 -20 S CB 63.36 -20 S C 174.37 -20 S N 104.17 -20 S H 7.04 -21 D HA 4.7 -21 D CA 55.69 -21 D CB 40.79 -21 D C 176.07 -21 D N 124.25 -21 D H 8.03 -22 T HA 4.92 -22 T CA 59.68 -22 T CB 71.19 -22 T C 176.46 -22 T N 109.57 -22 T H 7.9 -23 I HA 3.66 -23 I CA 62.25 -23 I CB 34.34 -23 I C 178.75 -23 I N 121.96 -23 I H 8.56 -24 E HA 3.92 -24 E CA 60.21 -24 E CB 28.27 -24 E C 178.35 -24 E N 121.6 -24 E H 9.76 -25 N HA 4.53 -25 N CA 56.05 -25 N CB 38.44 -25 N C 178.09 -25 N N 121.34 -25 N H 7.92 -26 V HA 3.4 -26 V CA 67.65 -26 V CB 30.83 -26 V C 177.66 -26 V N 122.48 -26 V H 8.07 -27 K HA 4.58 -27 K CA 59.24 -27 K CB 33.72 -27 K C 180.26 -27 K N 119.63 -27 K H 8.56 -28 A HA 4.16 -28 A CA 55.36 -28 A CB 17.7 -28 A C 180.01 -28 A N 124.21 -28 A H 8.06 -29 K HA 4.21 -29 K CA 59.64 -29 K CB 33.28 -29 K C 180.03 -29 K N 120.71 -29 K H 7.85 -30 I HA 3.51 -30 I CA 66.14 -30 I CB 36.79 -30 I C 178.02 -30 I N 121.85 -30 I H 8.28 -31 Q HA 3.83 -31 Q CA 59.99 -31 Q CB 27.71 -31 Q C 178.6 -31 Q N 124.26 -31 Q H 8.58 -32 D HA 4.35 -32 D CA 57.18 -32 D CB 40.57 -32 D C 176.96 -32 D N 120.13 -32 D H 8.01 -33 K HA 4.34 -33 K CA 58.04 -33 K CB 34.16 -33 K C 177.58 -33 K N 115.9 -33 K H 7.43 -34 E HA 4.62 -34 E CA 55.16 -34 E CB 32.65 -34 E C 177.55 -34 E N 114.64 -34 E H 8.74 -35 G CA 46.07 -35 G C 173.67 -35 G N 109.42 -35 G H 8.53 -36 I HA 4.45 -36 I CA 57.74 -36 I CB 40.57 -36 I C 173.3 -36 I N 120.65 -36 I H 6.15 -37 P HA 4.63 -37 P CA 61.65 -37 P CB 31.84 -37 P C 176.65 -37 P N 142.01 -38 P HA 4.12 -38 P CA 66.25 -38 P CB 32.88 -38 P C 178.03 -38 P N 135.7 -39 D HA 4.43 -39 D CA 55.63 -39 D CB 39.53 -39 D C 176.8 -39 D N 114.15 -39 D H 8.55 -40 Q HA 4.46 -40 Q CA 55.63 -40 Q CB 30.13 -40 Q C 175.09 -40 Q N 117.55 -40 Q H 7.82 -41 Q HA 4.24 -41 Q CA 56.46 -41 Q CB 31.64 -41 Q C 176.01 -41 Q N 118.49 -41 Q H 7.48 -42 R HA 4.5 -42 R CA 55.04 -42 R CB 31.74 -42 R C 173.76 -42 R N 123.45 -42 R H 8.53 -43 L CA 52.97 -43 L CB 45.78 -43 L C 175.0 -43 L N 124.81 -43 L H 8.82 -44 I HA 4.99 -44 I CA 58.97 -44 I CB 41.41 -44 I C 175.77 -44 I N 122.69 -44 I H 9.03 -45 F HA 5.05 -45 F CA 57.01 -45 F CB 43.75 -45 F C 174.18 -45 F N 126.16 -45 F H 8.83 -46 A HA 3.69 -46 A CA 52.53 -46 A CB 16.56 -46 A C 177.0 -46 A N 132.97 -46 A H 8.81 -47 G CA 45.34 -47 G C 173.52 -47 G N 103.11 -47 G H 8.13 -48 K HA 4.62 -48 K CA 54.54 -48 K CB 34.52 -48 K C 174.41 -48 K N 122.34 -48 K H 7.98 -49 Q HA 4.56 -49 Q CA 55.73 -49 Q CB 28.99 -49 Q C 175.38 -49 Q N 123.18 -49 Q H 8.6 -50 L HA 4.09 -50 L CA 54.23 -50 L CB 41.56 -50 L C 176.37 -50 L N 126.29 -50 L H 8.53 -51 E HA 4.49 -51 E CA 55.95 -51 E CB 31.56 -51 E C 175.58 -51 E N 123.71 -51 E H 8.4 -52 D HA 4.36 -52 D CA 56.95 -52 D CB 40.84 -52 D C 177.04 -52 D N 120.8 -52 D H 8.16 -53 G CA 45.16 -53 G C 174.58 -53 G N 107.43 -53 G H 9.39 -54 R HA 4.7 -54 R CA 54.38 -54 R CB 32.64 -54 R C 175.06 -54 R N 119.82 -54 R H 7.46 -55 T HA 5.24 -55 T CA 59.68 -55 T CB 72.25 -55 T C 176.27 -55 T N 109.17 -55 T H 8.73 -56 L HA 4.06 -56 L CA 58.7 -56 L CB 40.36 -56 L C 180.52 -56 L N 118.69 -56 L H 8.14 -57 S HA 4.37 -57 S CA 61.07 -57 S CB 62.52 -57 S C 178.02 -57 S N 114.1 -57 S H 8.47 -58 D HA 4.3 -58 D CA 57.17 -58 D CB 40.09 -58 D C 177.11 -58 D N 124.96 -58 D H 7.93 -59 Y HA 4.67 -59 Y CA 58.24 -59 Y CB 40.06 -59 Y C 174.41 -59 Y N 116.28 -59 Y H 7.25 -60 N HA 4.36 -60 N CA 54.11 -60 N CB 37.4 -60 N C 174.05 -60 N N 116.67 -60 N H 8.15 -61 I HA 3.39 -61 I CA 62.41 -61 I CB 36.73 -61 I C 174.32 -61 I N 119.37 -61 I H 7.25 -62 Q HA 4.51 -62 Q CA 53.65 -62 Q CB 31.64 -62 Q C 175.68 -62 Q N 125.51 -62 Q H 7.61 -63 K HA 4.0 -63 K CA 57.78 -63 K CB 32.64 -63 K C 175.52 -63 K N 121.07 -63 K H 8.49 -64 E HA 3.46 -64 E CA 57.88 -64 E CB 25.89 -64 E C 174.96 -64 E N 114.72 -64 E H 9.28 -65 S HA 4.64 -65 S CA 60.88 -65 S CB 64.9 -65 S C 171.87 -65 S N 115.5 -65 S H 7.67 -66 T HA 5.27 -66 T CA 62.33 -66 T CB 70.07 -66 T C 173.66 -66 T N 117.88 -66 T H 8.73 -67 L HA 5.06 -67 L CA 53.89 -67 L CB 44.25 -67 L C 175.48 -67 L N 127.88 -67 L H 9.41 -68 H HA 5.24 -68 H CA 54.99 -68 H CB 30.52 -68 H C 172.86 -68 H N 119.15 -68 H H 9.23 -69 L HA 5.19 -69 L CA 53.88 -69 L CB 44.37 -69 L C 174.98 -69 L N 125.23 -69 L H 8.34 -70 V HA 4.35 -70 V CA 60.79 -70 V CB 34.9 -70 V C 173.71 -70 V N 127.71 -70 V H 9.2 -71 L HA 5.06 -71 L CA 53.93 -71 L CB 42.84 -71 L C 177.54 -71 L N 123.9 -71 L H 8.12 - -S2 -1 0.886777812134 M -2 0.888306052282 Q -3 0.892305927846 I -4 0.897171895566 F -5 0.895170916045 V -6 0.881984474289 K -7 0.845812818498 T -8 0.762585707185 L -9 0.669602021518 T -10 0.639804849652 G -11 0.683179085123 K -12 0.776559876493 T -13 0.844879137904 I -14 0.859384387184 T -15 0.873921817072 L -16 0.876157142994 E -17 0.890675395837 V -18 0.882253528044 E -19 0.87161442393 P -20 0.857802080861 S -21 0.856055567369 D -22 0.871234460103 T -23 0.884229965816 I -24 0.90123644874 E -25 0.903878991064 N -26 0.906383332335 V -27 0.895910197547 K -28 0.888691626105 A -29 0.887880929746 K -30 0.897096283824 I -31 0.895599552489 Q -32 0.877558667871 D -33 0.818503432264 K -34 0.77694684386 E -35 0.735720159245 G -36 0.753848450108 I -37 0.779427455749 P -38 0.820385161295 P -39 0.810709848191 D -40 0.775242095842 Q -41 0.771535569045 Q -42 0.802973257567 R -43 0.857825031952 L -44 0.873516670462 I -45 0.848832497618 F -46 0.827763482099 A -47 0.793305071725 G -48 0.781085338573 K -49 0.721181612673 Q -50 0.730999883576 L -51 0.735307117126 E -52 0.805417384763 D -53 0.825634617533 G -54 0.862959347838 R -55 0.881028898546 T -56 0.897397014576 L -57 0.88883416507 S -58 0.873309682178 D -59 0.844367207737 Y -60 0.829466095647 N -61 0.818514411935 I -62 0.831257625708 Q -63 0.846553443427 K -64 0.870452131367 E -65 0.878962760751 S -66 0.877024673818 T -67 0.865567422545 L -68 0.858362395469 H -69 0.853387004133 L -70 0.854272587048 V -71 0.852902019864 L - -pH -5.00 diff --git a/train_model/shifts/R188_bmr5387.tab b/train_model/shifts/R188_bmr5387.tab deleted file mode 100644 index fda16c3..0000000 --- a/train_model/shifts/R188_bmr5387.tab +++ /dev/null @@ -1,984 +0,0 @@ -DATA SEQUENCE MQIFVKTLTGKTITLEVEPSDTIENVKAKIQDKEGIPPDQQRLIFAGKQLEDGRTLSDYNIQKESTLHLVLRLRGG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 M CA 54.360 -1 M HA 4.280 -1 M CB 33.160 -1 M HB2 2.150 -1 M HB3 2.060 -1 M CG 30.760 -1 M HG2 2.520 -1 M HG3 1.960 -1 M HE 1.630 -1 M CE 17.760 -1 M C 170.300 -2 Q N 124.350 -2 Q H 9.010 -2 Q CA 54.860 -2 Q HA 5.300 -2 Q CB 30.660 -2 Q HB2 1.840 -2 Q HB3 1.630 -2 Q CG 34.560 -2 Q HG2 2.210 -2 Q HG3 1.850 -2 Q NE2 112.600 -2 Q HE21 6.840 -2 Q HE22 7.630 -2 Q C 175.700 -3 I N 115.750 -3 I H 8.320 -3 I CA 59.460 -3 I HA 4.170 -3 I CB 41.960 -3 I HB 1.730 -3 I HG2 0.610 -3 I CG2 17.760 -3 I CG1 24.760 -3 I HG12 1.030 -3 I HG13 0.810 -3 I HD1 0.570 -3 I CD1 14.160 -3 I C 172.100 -4 F N 119.150 -4 F H 8.540 -4 F CA 55.060 -4 F HA 5.510 -4 F CB 41.260 -4 F HB2 3.030 -4 F HB3 2.840 -4 F HD1 7.070 -4 F HD2 7.070 -4 F HE1 7.230 -4 F HE2 7.230 -4 F CD1 132.060 -4 F CE1 130.960 -4 F CZ 129.460 -4 F HZ 7.240 -4 F C 174.600 -5 V N 122.850 -5 V H 9.330 -5 V CA 60.660 -5 V HA 4.670 -5 V CB 33.660 -5 V HB 1.930 -5 V HG1 0.720 -5 V HG2 0.700 -5 V CG1 20.660 -5 V CG2 23.060 -5 V C 174.300 -6 K N 128.150 -6 K H 8.830 -6 K CA 54.360 -6 K HA 5.630 -6 K CB 36.360 -6 K HB2 1.720 -6 K HB3 1.300 -6 K CG 24.960 -6 K HG2 1.600 -6 K HG3 1.260 -6 K CD 29.660 -6 K HD2 1.600 -6 K HD3 1.600 -6 K CE 42.060 -6 K HE2 2.980 -6 K HE3 2.910 -7 T N 117.250 -7 T H 8.770 -7 T CA 60.260 -7 T HA 5.330 -7 T CB 70.560 -7 T HB 4.990 -7 T HG2 1.220 -7 T CG2 21.460 -7 T C 176.400 -8 L N 122.550 -8 L H 9.320 -8 L CA 57.360 -8 L HA 4.320 -8 L CB 41.660 -8 L HB2 1.930 -8 L HB3 1.750 -8 L CG 27.260 -8 L HG 1.960 -8 L HD1 1.010 -8 L HD2 0.920 -8 L CD1 25.460 -8 L CD2 23.760 -8 L C 176.300 -9 T N 101.850 -9 T H 7.420 -9 T CA 60.860 -9 T HA 4.290 -9 T CB 68.860 -9 T HB 4.620 -9 T HG2 1.230 -9 T CG2 22.060 -9 T C 174.300 -10 G N 107.850 -10 G H 7.650 -10 G CA 45.460 -10 G HA2 4.280 -10 G HA3 3.640 -10 G C 174.400 -11 K N 123.150 -11 K H 7.470 -11 K CA 56.460 -11 K HA 4.330 -11 K CB 32.360 -11 K HB2 1.860 -11 K HB3 1.790 -11 K CG 24.660 -11 K HG2 1.430 -11 K HG3 1.260 -11 K CD 29.060 -11 K HD2 1.640 -11 K HD3 1.640 -11 K CE 41.960 -11 K HE2 2.950 -11 K HE3 2.950 -11 K C 176.200 -12 T N 121.650 -12 T H 8.610 -12 T CA 62.460 -12 T HA 4.970 -12 T CB 69.760 -12 T HB 3.980 -12 T HG2 1.090 -12 T CG2 21.660 -12 T C 173.800 -13 I N 129.950 -13 I H 9.620 -13 I CA 60.060 -13 I HA 4.450 -13 I CB 40.960 -13 I HB 1.840 -13 I HG2 0.870 -13 I CG2 17.760 -13 I CG1 27.060 -13 I HG12 1.500 -13 I HG13 1.040 -13 I HD1 0.700 -13 I CD1 14.660 -13 I C 174.900 -14 T N 123.950 -14 T H 8.800 -14 T CA 62.060 -14 T HA 4.920 -14 T CB 69.360 -14 T HB 4.040 -14 T HG2 1.130 -14 T CG2 21.760 -14 T C 173.500 -15 L N 125.750 -15 L H 8.640 -15 L CA 52.660 -15 L HA 4.840 -15 L CB 47.060 -15 L HB2 1.340 -15 L HB3 1.210 -15 L CG 26.660 -15 L HG 1.410 -15 L HD1 0.700 -15 L HD2 0.760 -15 L CD1 27.260 -15 L CD2 24.160 -15 L C 174.300 -16 E N 124.050 -16 E H 8.260 -16 E CA 54.860 -16 E HA 4.880 -16 E CB 29.760 -16 E HB2 1.930 -16 E HB3 1.840 -16 E CG 35.560 -16 E HG2 2.250 -16 E HG3 2.090 -16 E C 175.600 -17 V N 118.550 -17 V H 8.960 -17 V CA 58.260 -17 V HA 4.710 -17 V CB 36.360 -17 V HB 2.320 -17 V HG1 0.700 -17 V HG2 0.420 -17 V CG1 22.160 -17 V CG2 19.560 -17 V C 173.800 -18 E N 120.150 -18 E H 8.720 -18 E CA 52.660 -18 E HA 5.070 -18 E CB 30.760 -18 E HB2 2.160 -18 E HB3 1.600 -18 E CG 35.260 -18 E HG2 2.340 -18 E HG3 2.230 -19 P CD 50.360 -19 P CA 65.260 -19 P HA 4.120 -19 P CB 31.860 -19 P HB2 2.440 -19 P HB3 2.030 -19 P CG 27.960 -19 P HG2 2.240 -19 P HG3 2.060 -19 P HD2 4.000 -19 P HD3 3.820 -19 P C 175.100 -20 S N 104.550 -20 S H 7.110 -20 S CA 57.360 -20 S HA 4.370 -20 S CB 63.360 -20 S HB2 4.160 -20 S HB3 3.840 -20 S C 174.700 -21 D N 124.950 -21 D H 8.120 -21 D CA 55.760 -21 D HA 4.720 -21 D CB 40.760 -21 D HB2 2.950 -21 D HB3 2.500 -21 D C 176.000 -22 T N 109.650 -22 T H 7.880 -22 T CA 59.460 -22 T HA 4.910 -22 T CB 70.960 -22 T HB 4.860 -22 T HG2 1.260 -22 T CG2 22.260 -22 T C 176.400 -23 I N 122.850 -23 I H 8.660 -23 I CA 61.960 -23 I HA 3.650 -23 I CB 33.860 -23 I HB 2.670 -23 I HG2 0.750 -23 I CG2 17.760 -23 I CG1 27.460 -23 I HG12 1.880 -23 I HG13 1.270 -23 I HD1 0.540 -23 I CD1 9.260 -24 E H 9.500 -24 E CA 60.160 -24 E HA 3.840 -24 E CB 29.160 -24 E HB2 2.020 -24 E HB3 2.020 -24 E CG 35.760 -24 E HG2 2.290 -24 E HG3 2.290 -24 E C 178.400 -25 N N 121.450 -25 N H 7.950 -25 N CA 55.860 -25 N HA 4.530 -25 N CB 38.260 -25 N HB2 3.260 -25 N HB3 2.830 -25 N ND2 110.400 -25 N HD21 7.900 -25 N HD22 6.980 -25 N C 178.100 -26 V N 123.250 -26 V H 8.160 -26 V CA 67.560 -26 V HA 3.370 -26 V CB 30.760 -26 V HB 2.340 -26 V HG1 0.970 -26 V HG2 0.690 -26 V CG1 23.560 -26 V CG2 21.360 -26 V C 177.500 -27 K N 120.050 -27 K H 8.560 -27 K CA 59.160 -27 K HA 4.580 -27 K CB 33.460 -27 K HB2 1.970 -27 K HB3 1.450 -27 K CG 27.060 -27 K HG2 1.500 -27 K HG3 1.500 -27 K CD 29.760 -27 K HD2 1.760 -27 K HD3 1.760 -27 K CE 42.660 -27 K HE2 2.650 -27 K HE3 2.520 -27 K C 180.300 -28 A N 124.150 -28 A H 8.060 -28 A CA 55.060 -28 A HA 4.160 -28 A HB 1.630 -28 A CB 17.760 -28 A C 180.000 -29 K N 121.750 -29 K H 8.010 -29 K CA 59.660 -29 K HA 4.200 -29 K CB 33.160 -29 K HB2 2.120 -29 K HB3 1.950 -29 K CG 26.360 -29 K HG2 1.770 -29 K HG3 1.610 -29 K CD 30.160 -29 K HD2 1.810 -29 K HD3 1.450 -29 K CE 42.360 -29 K HE2 3.190 -29 K HE3 2.970 -29 K C 180.000 -30 I N 122.550 -30 I H 8.280 -30 I CA 66.160 -30 I HA 3.490 -30 I CB 36.760 -30 I HB 2.330 -30 I HG2 0.690 -30 I CG2 16.960 -30 I CG1 31.060 -30 I HG12 2.020 -30 I HG13 0.680 -30 I HD1 0.890 -30 I CD1 14.860 -30 I C 178.000 -31 Q N 124.250 -31 Q H 8.450 -31 Q CA 59.960 -31 Q HA 3.840 -31 Q CB 27.560 -31 Q HB2 2.500 -31 Q HB3 2.000 -31 Q CG 33.760 -31 Q HG2 2.240 -31 Q HG3 1.960 -31 Q NE2 111.300 -31 Q HE21 6.900 -31 Q HE22 7.710 -31 Q C 178.900 -32 D N 121.550 -32 D H 8.260 -32 D CA 57.260 -32 D HA 4.290 -32 D CB 40.960 -32 D HB2 2.850 -32 D HB3 2.780 -32 D C 177.300 -33 K N 116.950 -33 K H 7.670 -33 K CA 58.460 -33 K HA 4.290 -33 K CB 33.960 -33 K HB2 1.980 -33 K HB3 1.850 -33 K CG 25.260 -33 K HG2 1.600 -33 K HG3 1.600 -33 K CD 29.060 -33 K HD2 1.710 -33 K HD3 1.710 -33 K CE 42.160 -33 K HE2 3.190 -33 K HE3 3.150 -33 K C 177.800 -34 E N 114.550 -34 E H 8.640 -34 E CA 55.160 -34 E HA 4.630 -34 E CB 32.960 -34 E HB2 2.320 -34 E HB3 1.630 -34 E CG 35.860 -34 E HG2 2.190 -34 E HG3 2.070 -34 E C 177.700 -35 G N 110.250 -35 G H 8.510 -35 G CA 45.960 -35 G HA2 4.180 -35 G HA3 3.910 -35 G C 173.800 -36 I N 121.850 -36 I H 6.170 -36 I CA 57.960 -36 I HA 4.380 -36 I CB 40.460 -36 I HB 1.400 -36 I HG2 0.920 -36 I CG2 18.060 -36 I CG1 26.860 -36 I HG12 1.360 -36 I HG13 1.060 -36 I HD1 0.740 -36 I CD1 13.560 -37 P CD 50.860 -37 P CA 61.460 -37 P HA 4.590 -37 P CB 31.860 -37 P HB2 2.440 -37 P HB3 1.930 -37 P CG 28.260 -37 P HG2 2.170 -37 P HG3 2.050 -37 P HD2 4.240 -37 P HD3 3.690 -38 P CD 51.060 -38 P CA 65.960 -38 P HA 4.150 -38 P CB 32.660 -38 P HB2 2.230 -38 P HB3 1.990 -38 P CG 27.660 -38 P HG2 2.160 -38 P HG3 1.610 -38 P HD2 3.760 -38 P HD3 3.700 -38 P C 178.300 -39 D N 114.850 -39 D H 8.630 -39 D CA 55.760 -39 D HA 4.410 -39 D CB 39.860 -39 D HB2 2.700 -39 D HB3 2.700 -39 D C 176.500 -40 Q N 117.650 -40 Q H 7.850 -40 Q CA 55.460 -40 Q HA 4.410 -40 Q CB 30.260 -40 Q HB2 2.440 -40 Q HB3 1.820 -40 Q CG 35.460 -40 Q HG2 2.420 -40 Q HG3 2.360 -40 Q NE2 110.100 -40 Q HE21 6.710 -40 Q HE22 7.350 -40 Q C 174.500 -41 Q N 117.850 -41 Q H 7.470 -41 Q CA 56.360 -41 Q HA 4.160 -41 Q CB 31.060 -41 Q HB2 1.960 -41 Q HB3 1.800 -41 Q CG 33.160 -41 Q HG2 2.510 -41 Q HG3 1.610 -41 Q NE2 104.500 -41 Q HE21 5.930 -41 Q HE22 6.450 -41 Q C 175.900 -42 R N 122.750 -42 R H 8.310 -42 R CA 54.960 -42 R HA 4.590 -42 R CB 31.160 -42 R HB2 1.980 -42 R HB3 1.550 -42 R CG 27.060 -42 R HG2 1.550 -42 R HG3 1.550 -42 R CD 43.760 -42 R HD2 3.080 -42 R HD3 2.750 -42 R NE 84.000 -42 R HE 7.680 -42 R CZ 159.160 -42 R C 174.600 -43 L N 123.950 -43 L H 8.640 -43 L CA 52.860 -43 L HA 5.420 -43 L CB 45.360 -43 L HB2 1.520 -43 L HB3 1.140 -43 L CG 26.960 -43 L HG 1.460 -43 L HD1 0.750 -43 L HD2 0.800 -43 L CD1 26.660 -43 L CD2 24.360 -43 L C 175.300 -44 I N 123.850 -44 I H 9.280 -44 I CA 59.160 -44 I HA 5.110 -44 I CB 41.960 -44 I HB 1.640 -44 I HG2 0.770 -44 I CG2 17.760 -44 I CG1 28.460 -44 I HG12 1.350 -44 I HG13 0.940 -44 I HD1 0.690 -44 I CD1 14.060 -44 I C 175.200 -45 F N 126.250 -45 F H 8.760 -45 F CA 57.660 -45 F HA 4.940 -45 F CB 44.260 -45 F HB2 3.170 -45 F HB3 2.720 -45 F HD1 7.350 -45 F HD2 7.350 -45 F HE1 7.540 -45 F HE2 7.540 -45 F CD1 132.260 -45 F CE1 132.260 -45 F CZ 129.960 -45 F HZ 7.470 -45 F C 173.700 -46 A N 132.150 -46 A H 8.450 -46 A CA 52.360 -46 A HA 3.730 -46 A HB 0.990 -46 A CB 16.860 -46 A C 176.800 -47 G N 103.150 -47 G H 8.110 -47 G CA 45.860 -47 G HA2 3.990 -47 G HA3 3.320 -47 G C 171.600 -48 K N 116.050 -48 K H 7.490 -48 K CA 53.660 -48 K HA 4.800 -48 K CB 35.060 -48 K HB2 1.820 -48 K HB3 1.820 -48 K CG 23.860 -48 K HG2 1.530 -48 K HG3 1.530 -48 K CD 28.960 -48 K HD2 1.910 -48 K HD3 1.860 -48 K CE 42.360 -48 K HE2 3.240 -48 K HE3 3.180 -48 K C 175.500 -49 Q N 120.050 -49 Q H 8.320 -49 Q CA 55.760 -49 Q HA 4.680 -49 Q CB 29.760 -49 Q HB2 2.060 -49 Q HB3 1.970 -49 Q CG 36.160 -49 Q HG2 2.410 -49 Q HG3 2.000 -49 Q NE2 111.900 -49 Q HE21 6.880 -49 Q HE22 7.580 -49 Q C 175.900 -50 L N 125.650 -50 L H 8.710 -50 L CA 54.360 -50 L HA 4.050 -50 L CB 41.460 -50 L HB2 1.430 -50 L HB3 1.040 -50 L CG 25.560 -50 L HG 1.500 -50 L HD1 0.510 -50 L HD2 -0.170 -50 L CD1 25.860 -50 L CD2 19.160 -50 L C 176.500 -51 E N 124.750 -51 E H 8.580 -51 E CA 56.160 -51 E HA 4.410 -51 E CB 31.560 -51 E HB2 2.240 -51 E HB3 2.030 -51 E CG 36.560 -51 E HG2 2.480 -51 E HG3 2.370 -51 E C 176.100 -52 D N 122.050 -52 D H 8.180 -52 D CA 57.060 -52 D HA 4.330 -52 D CB 40.960 -52 D HB2 2.580 -52 D HB3 2.580 -53 G H 9.010 -53 G CA 45.260 -53 G HA2 4.200 -53 G HA3 3.880 -53 G C 174.800 -54 R N 120.550 -54 R H 7.500 -54 R CA 54.460 -54 R HA 4.650 -54 R CB 32.460 -54 R HB2 2.170 -54 R HB3 2.020 -54 R CG 27.660 -54 R HG2 1.800 -54 R HG3 1.610 -54 R CD 42.860 -54 R HD2 3.120 -54 R HD3 3.040 -54 R NE 85.200 -54 R HE 7.020 -54 R CZ 159.360 -54 R C 175.000 -55 T N 109.350 -55 T H 8.830 -55 T CA 59.560 -55 T HA 5.210 -55 T CB 72.160 -55 T HB 4.570 -55 T HG2 1.130 -55 T CG2 22.360 -55 T C 176.200 -56 L N 119.150 -56 L H 8.160 -56 L CA 58.560 -56 L HA 4.050 -56 L CB 40.060 -56 L HB2 2.100 -56 L HB3 1.210 -56 L CG 26.760 -56 L HG 1.700 -56 L HD1 0.740 -56 L HD2 0.610 -56 L CD1 26.760 -56 L CD2 23.360 -56 L C 180.500 -57 S N 114.150 -57 S H 8.510 -57 S CA 60.760 -57 S HA 4.250 -57 S CB 62.460 -57 S HB2 3.870 -57 S HB3 3.750 -57 S C 178.300 -58 D N 125.650 -58 D H 8.020 -58 D CA 57.260 -58 D HA 4.280 -58 D CB 40.260 -58 D HB2 3.020 -58 D HB3 2.300 -58 D C 177.300 -59 Y N 116.750 -59 Y H 7.270 -59 Y CA 58.260 -59 Y HA 4.690 -59 Y CB 39.960 -59 Y HB2 3.500 -59 Y HB3 2.540 -59 Y HD1 7.240 -59 Y HD2 7.240 -59 Y HE1 6.890 -59 Y HE2 6.890 -59 Y CD1 133.360 -59 Y CE1 118.460 -59 Y C 174.300 -60 N N 116.550 -60 N H 8.150 -60 N CA 54.160 -60 N HA 4.380 -60 N CB 37.160 -60 N HB2 3.260 -60 N HB3 2.930 -60 N ND2 113.200 -60 N HD21 7.570 -60 N HD22 6.910 -60 N C 174.100 -61 I N 119.950 -61 I H 7.400 -61 I CA 62.560 -61 I HA 3.400 -61 I CB 36.660 -61 I HB 1.380 -61 I HG2 0.470 -61 I CG2 17.460 -61 I CG1 28.360 -61 I HG12 1.160 -61 I HG13 -0.400 -61 I HD1 0.430 -61 I CD1 14.660 -61 I C 174.200 -62 Q N 126.150 -62 Q H 7.710 -62 Q CA 53.660 -62 Q HA 4.500 -62 Q CB 31.860 -62 Q HB2 2.220 -62 Q HB3 1.910 -62 Q CG 33.560 -62 Q HG2 2.320 -62 Q HG3 2.320 -62 Q NE2 112.800 -62 Q HE21 6.900 -62 Q HE22 7.360 -62 Q C 175.300 -63 K N 121.450 -63 K H 8.450 -63 K CA 57.960 -63 K HA 3.940 -63 K CB 32.560 -63 K HB2 2.040 -63 K HB3 1.890 -63 K CG 24.160 -63 K HG2 1.480 -63 K HG3 1.480 -63 K CD 29.760 -63 K HD2 1.760 -63 K HD3 1.760 -63 K CE 42.160 -63 K HE2 3.060 -63 K HE3 3.060 -63 K C 175.800 -64 E N 116.150 -64 E H 9.350 -64 E CA 58.260 -64 E HA 3.360 -64 E CB 26.060 -64 E HB2 2.540 -64 E HB3 2.390 -64 E CG 37.260 -64 E HG2 2.280 -64 E HG3 2.210 -64 E C 175.000 -65 S N 116.250 -65 S H 7.780 -65 S CA 60.960 -65 S HA 4.620 -65 S CB 64.760 -65 S HB2 3.860 -65 S HB3 3.600 -65 S HG 5.970 -65 S C 171.700 -66 T N 118.650 -66 T H 8.710 -66 T CA 62.060 -66 T HA 5.240 -66 T CB 69.860 -66 T HB 4.060 -66 T HG2 0.890 -66 T CG2 21.460 -66 T C 173.500 -67 L N 127.950 -67 L H 9.350 -67 L CA 53.760 -67 L HA 4.960 -67 L CB 43.960 -67 L HB2 1.600 -67 L HB3 1.600 -67 L CG 29.560 -67 L HG 1.720 -67 L HD1 0.570 -67 L HD2 0.640 -67 L CD1 25.260 -67 L CD2 24.760 -67 L C 175.500 -68 H N 118.550 -68 H H 9.100 -68 H CA 55.160 -68 H HA 5.450 -68 H CD2 120.260 -68 H CE1 137.260 -68 H HD2 7.160 -68 H HE1 8.760 -68 H C 172.600 -69 L N 126.550 -69 L H 8.500 -69 L CA 53.160 -69 L HA 5.280 -69 L CB 44.560 -69 L HB2 1.420 -69 L HB3 1.050 -69 L CG 27.360 -69 L HG 1.300 -69 L HD1 0.650 -69 L HD2 0.800 -69 L CD1 25.760 -69 L CD2 23.360 -69 L C 174.000 -70 V N 127.950 -70 V H 8.980 -70 V CA 60.760 -70 V HA 4.350 -70 V CB 34.860 -70 V HB 1.820 -70 V HG1 1.000 -70 V HG2 0.880 -70 V CG1 21.260 -70 V CG2 21.260 -70 V C 174.100 -71 L N 127.650 -71 L H 8.190 -71 L CA 54.260 -71 L HA 4.930 -71 L CB 42.160 -71 L HB2 1.810 -71 L HB3 1.460 -71 L CG 27.860 -71 L HG 1.710 -71 L HD1 0.940 -71 L HD2 0.820 -71 L CD1 24.960 -71 L CD2 24.460 -71 L C 176.700 -72 R N 119.750 -72 R H 8.360 -72 R CA 54.860 -72 R HA 4.570 -72 R CB 32.160 -72 R HB2 2.000 -72 R HB3 1.590 -72 R CG 27.860 -72 R HG2 1.570 -72 R HG3 1.570 -72 R CD 43.460 -72 R HD2 3.190 -72 R HD3 3.190 -72 R NE 84.600 -72 R HE 7.010 -72 R CZ 159.360 -72 R C 176.100 -73 L N 123.650 -73 L H 8.230 -73 L CA 56.860 -73 L HA 4.170 -73 L CB 42.260 -73 L HB2 1.730 -73 L HB3 1.600 -73 L CG 27.160 -73 L HG 1.770 -73 L HD1 0.960 -73 L HD2 0.910 -73 L CD1 25.260 -73 L CD2 23.860 -73 L C 177.100 -74 R N 116.150 -74 R H 7.700 -74 R CA 55.160 -74 R HA 4.410 -74 R CB 30.960 -74 R HB2 1.910 -74 R HB3 1.730 -74 R CG 27.060 -74 R HG2 1.640 -74 R HG3 1.640 -74 R CD 43.260 -74 R HD2 3.190 -74 R HD3 3.190 -74 R NE 83.600 -74 R HE 7.090 -74 R CZ 159.560 -74 R C 175.800 -75 G N 109.550 -75 G H 8.160 -75 G CA 45.160 -75 G HA2 3.920 -75 G HA3 3.840 -75 G C 173.700 -76 G N 115.950 -76 G H 8.160 -76 G CA 46.060 -76 G HA2 3.780 -76 G HA3 3.700 - -S2 -1 0.889178852161 M -2 0.890671080096 Q -3 0.894087159234 I -4 0.902417753808 F -5 0.908537785882 V -6 0.908767947349 K -7 0.889469996454 T -8 0.849006535832 L -9 0.794297221367 T -10 0.752279257411 G -11 0.756486687718 K -12 0.7935344519 T -13 0.847629437287 I -14 0.865987072917 T -15 0.879484486631 L -16 0.878995905433 E -17 0.890883481952 V -18 0.879794802415 E -19 0.867545181122 P -20 0.853476582525 S -21 0.852686529292 D -22 0.868434982368 T -23 0.880261078814 I -24 0.897054102074 E -25 0.900494314597 N -26 0.904055681306 V -27 0.893541561627 K -28 0.886903396962 A -29 0.887748650988 K -30 0.899550261586 I -31 0.900644578953 Q -32 0.88529816106 D -33 0.82654142674 K -34 0.781908404203 E -35 0.724894843498 G -36 0.733613386071 I -37 0.753232262405 P -38 0.807558559441 P -39 0.810796734676 D -40 0.7829246888 Q -41 0.784430704525 Q -42 0.817256321178 R -43 0.876582213299 L -44 0.886257118048 I -45 0.858805830239 F -46 0.844638082594 A -47 0.830961443825 G -48 0.828017332327 K -49 0.742824932703 Q -50 0.727429459574 L -51 0.705395764179 E -52 0.769989547055 D -53 0.787940328609 G -54 0.841387277776 R -55 0.870395413614 T -56 0.897899092387 L -57 0.893359560182 S -58 0.878779603799 D -59 0.848297579426 Y -60 0.832458069157 N -61 0.822019968247 I -62 0.837699363764 Q -63 0.85274523085 K -64 0.875296441001 E -65 0.879182648786 S -66 0.877069509014 T -67 0.878944142581 L -68 0.884882953951 H -69 0.891698242518 L -70 0.868563165099 V -71 0.81349791405 L -72 0.763491547886 R -73 0.714080036572 L -74 0.672319955904 R -75 0.649499475742 G -76 0.636718929047 G - -pH -5.00 diff --git a/train_model/shifts/R189_bmr4070.tab b/train_model/shifts/R189_bmr4070.tab deleted file mode 100644 index 66c87d8..0000000 --- a/train_model/shifts/R189_bmr4070.tab +++ /dev/null @@ -1,2394 +0,0 @@ -DATA SEQUENCE GVALGATRVIYPAGQKQEQLAVTNNDENSTYLIQSWVENADGVKDGRFIVTPPLFAMKGKKENTLRILDATNNQLPQDRESLFWMNVKAIPSMDKSKLTENTLQLAIISRIKLYYRPAKLALPPDQAAEKLRFRRSANSLTLINPTPYYLTVTELNAGTRVLENALVPPMGESTVKLPSDAGSNITYRTINDYGALTPKMTGVME - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 G CA 43.370 -1 G HA2 3.800 -1 G C 170.030 -2 V N 121.270 -2 V H 7.800 -2 V CA 61.170 -2 V HA 4.700 -2 V CB 32.370 -2 V HB 1.410 -2 V HG1 0.430 -2 V HG2 0.140 -2 V CG1 20.770 -2 V CG2 20.770 -2 V C 176.230 -3 A N 129.770 -3 A H 8.920 -3 A CA 50.570 -3 A HA 4.660 -3 A HB 1.270 -3 A CB 22.070 -3 A C 175.630 -4 L N 120.870 -4 L H 8.540 -4 L CA 53.170 -4 L HA 5.060 -4 L CB 43.770 -4 L HB3 1.890 -4 L HB2 1.560 -4 L CG 27.870 -4 L HG 1.730 -4 L HD2 0.790 -4 L HD1 0.810 -4 L CD2 23.670 -4 L CD1 24.970 -4 L C 179.430 -5 G N 107.370 -5 G H 8.800 -5 G CA 46.470 -5 G HA2 4.030 -5 G HA3 3.770 -5 G C 172.630 -6 A N 119.170 -6 A H 7.160 -6 A CA 51.070 -6 A HA 4.720 -6 A HB 1.430 -6 A CB 23.070 -6 A C 176.330 -7 T N 106.970 -7 T H 8.720 -7 T CA 61.570 -7 T HA 4.390 -7 T CB 69.370 -7 T HB 4.600 -7 T HG2 1.210 -7 T CG2 21.370 -7 T C 173.930 -8 R N 117.870 -8 R H 7.620 -8 R CA 55.170 -8 R HA 4.880 -8 R CB 30.770 -8 R HB3 1.580 -8 R HB2 1.950 -8 R CG 27.570 -8 R HG2 1.280 -8 R CD 43.770 -8 R HD2 2.820 -8 R HD3 2.710 -8 R NE 82.800 -8 R HE 6.420 -8 R NH1 70.100 -8 R HH11 5.880 -8 R C 173.730 -9 V N 122.170 -9 V H 8.920 -9 V CA 61.170 -9 V HA 4.220 -9 V CB 35.370 -9 V HB 1.710 -9 V HG1 0.710 -9 V HG2 0.720 -9 V CG1 20.470 -9 V CG2 21.070 -9 V C 174.030 -10 I N 128.870 -10 I H 8.650 -10 I CA 60.270 -10 I HA 4.530 -10 I CB 37.270 -10 I HB 1.790 -10 I HG2 0.690 -10 I CG2 16.870 -10 I CG1 28.170 -10 I HG12 1.340 -10 I HG13 1.120 -10 I HD1 0.740 -10 I CD1 12.670 -10 I C 173.830 -11 Y N 133.970 -11 Y H 9.750 -11 Y CA 54.570 -11 Y HA 4.600 -11 Y CB 40.870 -11 Y HB3 3.720 -11 Y HB2 2.040 -11 Y HD1 6.690 -11 Y HE1 7.060 -11 Y CD1 132.670 -11 Y CE1 119.870 -12 P CD 51.470 -12 P CA 61.870 -12 P HA 4.730 -12 P CB 31.070 -12 P HB3 2.240 -12 P HB2 2.050 -12 P CG 26.870 -12 P HG2 1.950 -12 P HG3 1.950 -12 P HD2 4.010 -12 P HD3 3.470 -12 P C 173.630 -13 A N 127.170 -13 A H 7.910 -13 A CA 54.070 -13 A HA 4.020 -13 A HB 1.370 -13 A CB 19.470 -13 A C 178.630 -14 G N 111.970 -14 G H 8.900 -14 G CA 44.670 -14 G HA2 4.470 -14 G HA3 3.680 -14 G C 176.630 -15 Q N 120.670 -15 Q H 8.010 -15 Q CA 55.670 -15 Q HA 4.480 -15 Q CB 29.170 -15 Q HB2 2.030 -15 Q HB3 2.030 -15 Q CG 33.670 -15 Q HG2 2.410 -15 Q HG3 2.340 -15 Q NE2 112.300 -15 Q HE21 7.480 -15 Q HE22 6.910 -15 Q C 177.330 -16 K N 128.470 -16 K H 9.190 -16 K CA 58.970 -16 K HA 4.260 -16 K CB 32.370 -16 K HB2 1.970 -16 K HB3 1.970 -16 K CG 24.970 -16 K HG2 1.590 -16 K HG3 1.340 -16 K HE2 3.020 -16 K HE3 3.020 -16 K C 176.130 -17 Q N 111.170 -17 Q H 7.500 -17 Q CA 54.770 -17 Q HA 5.690 -17 Q CB 31.470 -17 Q HB2 2.310 -17 Q HB3 1.820 -17 Q CG 32.270 -17 Q HG2 2.200 -17 Q HG3 1.990 -17 Q CD 178.170 -17 Q NE2 109.800 -17 Q HE21 7.330 -17 Q HE22 6.680 -17 Q C 174.330 -18 E N 119.170 -18 E H 8.920 -18 E CA 54.670 -18 E HA 4.570 -18 E CB 33.070 -18 E HB2 2.370 -18 E CG 39.170 -18 E HG2 2.490 -18 E HG3 2.330 -18 E CD 181.070 -18 E C 173.530 -19 Q N 118.770 -19 Q H 8.480 -19 Q CA 54.870 -19 Q HA 5.450 -19 Q CB 32.770 -19 Q HB2 2.000 -19 Q HB3 1.920 -19 Q CG 34.370 -19 Q HG2 2.220 -19 Q HG3 2.050 -19 Q CD 177.970 -19 Q NE2 109.800 -19 Q HE21 7.320 -19 Q HE22 6.730 -19 Q C 174.330 -20 L N 122.170 -20 L H 8.650 -20 L CA 54.570 -20 L HA 4.540 -20 L CB 46.370 -20 L HB2 1.180 -20 L HB3 1.590 -20 L HD2 0.720 -20 L HD1 0.850 -20 L CD2 26.870 -20 L CD1 24.670 -20 L C 176.830 -21 A N 129.270 -21 A H 8.760 -21 A CA 52.170 -21 A HA 4.850 -21 A HB 1.320 -21 A CB 20.440 -21 A C 176.530 -22 V N 120.470 -22 V H 8.680 -22 V CA 60.570 -22 V HA 4.770 -22 V CB 34.670 -22 V HB 1.890 -22 V HG1 0.890 -22 V HG2 0.880 -22 V CG1 21.070 -22 V CG2 21.370 -22 V C 174.330 -23 T N 119.170 -23 T H 8.870 -23 T CA 60.570 -23 T HA 5.150 -23 T CB 71.870 -23 T HB 3.970 -23 T HG2 1.080 -23 T CG2 21.370 -23 T C 173.230 -24 N N 120.670 -24 N H 8.530 -24 N CA 52.270 -24 N HA 5.140 -24 N CB 40.180 -24 N HB2 3.230 -24 N HB3 2.670 -24 N CG 173.870 -24 N ND2 111.000 -24 N HD21 6.980 -24 N HD22 6.580 -24 N C 175.030 -25 N N 122.970 -25 N H 8.140 -25 N CA 52.970 -25 N HA 4.730 -25 N CB 39.170 -25 N HB3 3.020 -25 N HB2 2.820 -25 N CG 175.170 -25 N ND2 110.600 -25 N HD22 6.820 -25 N HD21 7.410 -25 N C 174.730 -26 D N 120.470 -26 D H 7.560 -26 D CA 53.570 -26 D HA 4.830 -26 D CB 41.770 -26 D HB2 2.970 -26 D HB3 2.780 -26 D CG 178.070 -26 D C 174.430 -27 E N 123.370 -27 E H 8.900 -27 E CA 58.270 -27 E HA 4.070 -27 E CB 30.170 -27 E HB2 2.020 -27 E HB3 2.020 -27 E CG 35.670 -27 E HG2 2.310 -27 E C 173.730 -28 N N 115.470 -28 N H 8.430 -28 N CA 53.570 -28 N HA 4.810 -28 N CB 39.570 -28 N HB2 2.950 -28 N HB3 2.770 -28 N CG 175.570 -28 N ND2 113.100 -28 N HD22 6.930 -28 N HD21 7.670 -28 N C 174.930 -29 S N 114.570 -29 S H 7.350 -29 S CA 58.470 -29 S HA 4.650 -29 S CB 66.070 -29 S HB2 3.620 -29 S HB3 3.550 -29 S C 172.430 -30 T N 118.770 -30 T H 7.970 -30 T CA 61.370 -30 T HA 5.060 -30 T CB 70.870 -30 T HB 3.870 -30 T HG2 1.020 -30 T CG2 21.070 -30 T C 173.130 -31 Y N 122.570 -31 Y H 8.540 -31 Y CA 56.670 -31 Y HA 5.130 -31 Y CB 43.370 -31 Y HB2 2.260 -31 Y HB3 2.610 -31 Y HD1 6.640 -31 Y HE1 6.810 -31 Y CD1 132.770 -31 Y CE1 118.370 -31 Y C 170.430 -32 L N 123.770 -32 L H 9.130 -32 L CA 54.170 -32 L HA 4.710 -32 L CB 43.370 -32 L HB2 1.630 -32 L HB3 1.480 -32 L CG 27.270 -32 L HG 1.540 -32 L HD2 0.830 -32 L HD1 0.900 -32 L CD2 23.970 -32 L CD1 21.370 -32 L C 175.330 -33 I N 125.070 -33 I H 8.900 -33 I CA 57.970 -33 I HA 4.890 -33 I CB 40.870 -33 I HB 0.900 -33 I HG2 0.490 -33 I CG2 17.870 -33 I CG1 25.970 -33 I HG12 1.180 -33 I HG13 1.440 -33 I HD1 0.440 -33 I CD1 11.710 -33 I C 175.230 -34 Q N 130.170 -34 Q H 9.110 -34 Q CA 54.170 -34 Q HA 5.500 -34 Q CB 33.070 -34 Q HB2 2.310 -34 Q HB3 1.940 -34 Q CG 34.070 -34 Q HG2 2.530 -34 Q HG3 2.560 -34 Q CD 177.170 -34 Q NE2 108.500 -34 Q HE21 7.030 -34 Q HE22 6.570 -34 Q C 175.330 -35 S N 119.570 -35 S H 8.300 -35 S CA 57.970 -35 S HA 5.950 -35 S CB 66.370 -35 S HB2 3.630 -35 S HB3 3.550 -35 S C 174.430 -36 W N 122.070 -36 W H 8.730 -36 W CA 57.970 -36 W HA 4.960 -36 W CB 31.070 -36 W HB2 3.810 -36 W HB3 3.270 -36 W CD1 126.970 -36 W CE3 127.470 -36 W NE1 131.700 -36 W HD1 6.960 -36 W HE3 7.260 -36 W CZ3 121.870 -36 W CZ2 115.270 -36 W HE1 11.210 -36 W HZ3 6.890 -36 W CH2 123.670 -36 W HZ2 7.480 -36 W HH2 6.980 -36 W C 172.330 -37 V N 121.670 -37 V H 8.910 -37 V CA 60.870 -37 V HA 5.110 -37 V CB 34.070 -37 V HB 2.220 -37 V HG1 0.980 -37 V HG2 0.750 -37 V CG1 23.370 -37 V CG2 22.370 -37 V C 175.730 -38 E N 125.470 -38 E H 9.330 -38 E CA 53.470 -38 E HA 5.310 -38 E CB 34.670 -38 E HB2 2.060 -38 E CG 36.270 -38 E HG2 2.310 -38 E HG3 2.390 -38 E CD 181.570 -38 E C 176.130 -39 N N 117.870 -39 N H 8.870 -39 N CA 51.470 -39 N HA 4.840 -39 N CB 38.270 -39 N HB2 3.450 -39 N CG 177.970 -39 N ND2 111.000 -39 N HD21 7.850 -39 N HD22 6.930 -39 N C 176.330 -40 A N 119.570 -40 A H 7.980 -40 A CA 55.170 -40 A HA 3.970 -40 A HB 1.470 -40 A CB 18.170 -40 A C 178.430 -41 D N 115.770 -41 D H 7.740 -41 D CA 54.570 -41 D HA 4.780 -41 D CB 41.470 -41 D HB3 2.950 -41 D HB2 2.650 -41 D CG 178.270 -41 D C 176.530 -42 G N 108.170 -42 G H 8.340 -42 G CA 45.670 -42 G HA2 4.120 -42 G HA3 3.790 -42 G C 173.430 -43 V N 120.870 -43 V H 7.530 -43 V CA 61.170 -43 V HA 4.190 -43 V CB 33.070 -43 V HB 2.060 -43 V HG1 1.040 -43 V HG2 0.920 -43 V CG1 20.770 -43 V CG2 21.070 -43 V C 176.430 -44 K N 128.470 -44 K H 8.740 -44 K CA 58.670 -44 K HA 4.590 -44 K CB 31.770 -44 K HB2 1.910 -44 K HB3 1.860 -44 K CG 25.270 -44 K HG2 1.420 -44 K C 175.530 -45 D N 127.170 -45 D H 8.720 -45 D CA 53.670 -45 D HA 4.820 -45 D CB 44.070 -45 D HB2 2.880 -45 D HB3 2.750 -45 D CG 176.470 -45 D C 176.230 -46 G N 111.570 -46 G H 8.650 -46 G CA 45.770 -46 G HA2 4.250 -46 G HA3 3.770 -46 G C 174.930 -47 R N 118.770 -47 R H 8.400 -47 R CA 57.970 -47 R HA 3.670 -47 R CB 29.870 -47 R HB2 1.610 -47 R HB3 1.160 -47 R HG2 1.700 -47 R HG3 1.580 -47 R CD 43.770 -47 R HD2 3.290 -47 R HD3 2.860 -47 R NE 83.600 -47 R HE 8.430 -47 R C 173.830 -48 F N 111.970 -48 F H 6.980 -48 F CA 56.970 -48 F HA 4.760 -48 F CB 42.070 -48 F HB3 2.410 -48 F HB2 2.250 -48 F HD1 6.190 -48 F HE1 5.560 -48 F CD1 130.670 -48 F CE1 129.570 -48 F CZ 130.670 -48 F HZ 6.230 -48 F C 174.630 -49 I N 123.170 -49 I H 8.510 -49 I CA 59.870 -49 I HA 4.240 -49 I CB 40.470 -49 I HB 1.780 -49 I HG2 0.900 -49 I CG2 17.170 -49 I CG1 27.270 -49 I HG12 1.460 -49 I HG13 1.100 -49 I HD1 0.830 -49 I CD1 12.970 -49 I C 175.330 -50 V N 125.870 -50 V H 8.210 -50 V CA 60.270 -50 V HA 5.240 -50 V CB 33.370 -50 V HB 1.840 -50 V HG1 0.840 -50 V HG2 0.820 -50 V CG1 22.370 -50 V CG2 22.070 -50 V C 175.530 -51 T N 120.470 -51 T H 9.170 -51 T CA 56.970 -51 T HA 4.860 -51 T CB 70.870 -51 T HB 4.050 -51 T HG2 1.200 -51 T CG2 20.770 -52 P CD 49.870 -52 P CA 60.870 -52 P HA 5.280 -52 P CB 33.370 -52 P HB3 2.600 -52 P HB2 2.030 -52 P CG 25.270 -52 P HG2 1.730 -52 P HG3 1.490 -52 P HD2 3.650 -52 P HD3 3.480 -53 P CD 50.570 -53 P CA 64.770 -53 P HA 4.580 -53 P CB 31.770 -53 P HB3 2.640 -53 P HB2 2.330 -53 P CG 27.270 -53 P HG2 2.250 -53 P HG3 2.400 -53 P HD2 4.060 -53 P HD3 4.200 -53 P C 176.130 -54 L N 118.370 -54 L H 6.990 -54 L CA 54.870 -54 L HA 5.620 -54 L CB 45.070 -54 L HB2 1.760 -54 L HB3 1.690 -54 L CG 27.570 -54 L HG 1.500 -54 L HD1 0.910 -54 L HD2 0.930 -54 L CD1 24.370 -54 L CD2 24.370 -54 L C 176.030 -55 F N 122.970 -55 F H 8.640 -55 F CA 56.770 -55 F HA 4.940 -55 F CB 39.870 -55 F HB2 3.300 -55 F HB3 3.130 -55 F HD1 7.040 -55 F HE1 7.300 -55 F CD1 132.870 -55 F CE1 131.370 -55 F CZ 128.170 -55 F HZ 6.910 -55 F C 171.130 -56 A N 122.970 -56 A H 8.680 -56 A CA 50.570 -56 A HA 5.210 -56 A HB 1.310 -56 A CB 20.770 -56 A C 177.030 -57 M N 122.170 -57 M H 9.180 -57 M CA 55.670 -57 M HA 4.650 -57 M CB 36.570 -57 M HB2 1.890 -57 M HB3 2.060 -57 M C 173.430 -58 K N 126.770 -58 K H 8.530 -58 K CA 55.470 -58 K HA 4.750 -58 K CB 33.370 -58 K HB2 1.820 -58 K HB3 1.670 -58 K C 175.330 -59 G N 113.270 -59 G H 8.240 -59 G CA 45.370 -59 G HA2 3.990 -59 G HA3 3.930 -59 G C 173.330 -60 K N 119.570 -60 K H 8.050 -60 K CA 56.670 -60 K HA 4.360 -60 K CB 31.770 -60 K HB2 1.530 -60 K HB3 1.880 -60 K C 176.530 -61 K N 125.470 -61 K H 7.940 -61 K CA 54.870 -61 K HA 4.600 -61 K CB 36.270 -61 K HB2 1.910 -61 K HB3 1.820 -61 K CG 23.970 -61 K HG2 1.440 -61 K C 173.830 -62 E N 120.870 -62 E H 8.120 -62 E CA 55.170 -62 E HA 5.120 -62 E CB 32.770 -62 E HB2 1.960 -62 E CG 35.970 -62 E HG2 2.190 -62 E HG3 2.110 -62 E C 175.130 -63 N N 123.370 -63 N H 9.130 -63 N CA 52.170 -63 N HA 5.050 -63 N CB 43.770 -63 N HB2 2.420 -63 N CG 174.370 -63 N ND2 108.100 -63 N HD22 6.530 -63 N HD21 6.580 -63 N C 176.630 -64 T N 115.770 -64 T H 8.430 -64 T CA 61.870 -64 T HA 4.730 -64 T CB 70.870 -64 T HB 3.800 -64 T HG2 1.030 -64 T CG2 22.070 -64 T C 173.730 -65 L N 127.170 -65 L H 9.110 -65 L CA 53.770 -65 L HA 4.640 -65 L CB 44.070 -65 L HB3 1.150 -65 L HB2 1.700 -65 L CG 26.870 -65 L HG 1.600 -65 L HD2 0.740 -65 L HD1 0.810 -65 L CD2 25.970 -65 L CD1 26.270 -65 L C 175.830 -66 R N 121.270 -66 R H 8.790 -66 R CA 55.170 -66 R HA 4.990 -66 R CB 32.670 -66 R HB2 1.420 -66 R CG 27.270 -66 R HG2 1.700 -66 R HG3 1.570 -66 R CD 43.370 -66 R HD2 3.140 -66 R NE 85.300 -66 R HE 7.340 -66 R HH11 6.730 -66 R C 175.730 -67 I N 122.970 -67 I H 8.890 -67 I CA 60.270 -67 I HA 4.860 -67 I CB 40.870 -67 I HB 1.620 -67 I HG2 0.790 -67 I CG2 18.870 -67 I CG1 27.570 -67 I HG12 1.440 -67 I HG13 1.440 -67 I HD1 0.670 -67 I CD1 15.570 -67 I C 175.030 -68 L N 127.570 -68 L H 9.640 -68 L CA 54.870 -68 L HA 5.150 -68 L CB 48.570 -68 L HB2 1.740 -68 L HB3 1.740 -68 L CG 26.270 -68 L HG 1.690 -68 L HD2 0.940 -68 L HD1 0.890 -68 L CD2 25.270 -68 L CD1 25.270 -68 L C 175.030 -69 D N 119.970 -69 D H 7.430 -69 D CA 54.370 -69 D HA 3.900 -69 D CB 40.170 -69 D HB3 2.870 -69 D HB2 2.590 -69 D CG 177.870 -69 D C 175.430 -70 A N 135.670 -70 A H 8.180 -70 A CA 51.070 -70 A HA 4.620 -70 A HB 1.120 -70 A CB 17.970 -70 A C 177.830 -71 T N 109.870 -71 T H 8.380 -71 T CA 63.870 -71 T HA 3.590 -71 T CB 63.470 -71 T HB 3.610 -71 T HG2 0.350 -71 T CG2 22.070 -71 T C 177.130 -72 N N 119.970 -72 N H 8.700 -72 N CA 54.270 -72 N HA 4.220 -72 N CB 37.570 -72 N HB3 2.990 -72 N HB2 2.540 -72 N CG 176.070 -72 N ND2 111.900 -72 N HD22 6.680 -72 N HD21 7.270 -72 N C 174.430 -73 N N 111.170 -73 N H 8.260 -73 N CA 55.070 -73 N HA 4.590 -73 N CB 37.570 -73 N HB3 3.080 -73 N HB2 2.790 -73 N CG 176.770 -73 N ND2 112.300 -73 N HD22 6.750 -73 N HD21 7.480 -73 N C 176.030 -74 Q N 114.970 -74 Q H 7.310 -74 Q CA 56.370 -74 Q HA 4.280 -74 Q CB 29.870 -74 Q HB3 2.280 -74 Q HB2 1.910 -74 Q CG 34.370 -74 Q HG2 2.500 -74 Q HG3 2.390 -74 Q CD 178.870 -74 Q NE2 111.000 -74 Q HE22 6.790 -74 Q HE21 7.330 -74 Q C 177.430 -75 L N 120.470 -75 L H 8.280 -75 L CA 53.670 -75 L HA 4.600 -75 L CB 39.170 -75 L HB2 1.680 -75 L HB3 1.380 -75 L CG 27.570 -75 L HG 1.420 -75 L HD1 0.380 -75 L HD2 1.040 -75 L CD1 26.570 -75 L CD2 22.370 -76 P CD 50.170 -76 P CA 63.770 -76 P HA 4.440 -76 P CB 32.270 -76 P HB2 1.980 -76 P HB3 2.530 -76 P CG 27.570 -76 P HG2 2.150 -76 P HG3 2.110 -76 P HD2 3.680 -76 P HD3 3.850 -76 P C 177.230 -77 Q N 117.470 -77 Q H 8.670 -77 Q CA 55.170 -77 Q HA 4.430 -77 Q CB 29.470 -77 Q HB2 2.480 -77 Q HB3 1.840 -77 Q CG 33.670 -77 Q HG2 2.460 -77 Q HG3 2.570 -77 Q CD 178.570 -77 Q NE2 112.700 -77 Q HE21 7.370 -77 Q HE22 6.910 -77 Q C 175.130 -78 D N 115.370 -78 D H 8.460 -78 D CA 52.470 -78 D HA 4.520 -78 D CB 40.870 -78 D HB2 2.510 -78 D HB3 2.910 -78 D CG 179.270 -78 D C 174.730 -79 R N 112.470 -79 R H 7.130 -79 R CA 53.670 -79 R HA 4.700 -79 R CB 33.070 -79 R HB2 2.490 -79 R HB3 1.360 -79 R CG 27.270 -79 R HG2 1.640 -79 R HG3 1.410 -79 R CD 43.370 -79 R HD2 3.240 -79 R NE 84.000 -79 R HE 7.540 -79 R HH11 6.780 -79 R C 173.430 -80 E N 119.170 -80 E H 8.500 -80 E CA 56.670 -80 E HA 5.110 -80 E CB 33.670 -80 E HB2 2.280 -80 E HB3 2.110 -80 E C 176.730 -81 S N 114.970 -81 S H 8.740 -81 S CA 59.270 -81 S HA 5.130 -81 S CB 67.070 -81 S HB2 4.110 -81 S HB3 3.920 -81 S C 171.530 -82 L N 125.970 -82 L H 8.160 -82 L CA 54.970 -82 L HA 4.580 -82 L CB 43.070 -82 L HB2 1.240 -82 L HB3 0.460 -82 L CG 26.570 -82 L HG 0.450 -82 L HD2 0.270 -82 L HD1 -0.280 -82 L CD2 25.570 -82 L CD1 23.070 -82 L C 175.930 -83 F N 125.670 -83 F H 8.940 -83 F CA 55.670 -83 F HA 4.430 -83 F CB 42.470 -83 F HB2 2.950 -83 F HB3 2.510 -83 F HD1 7.060 -83 F HE1 7.420 -83 F CD1 132.970 -83 F CE1 131.170 -83 F CZ 127.470 -83 F HZ 7.270 -83 F C 172.530 -84 W N 117.870 -84 W H 9.200 -84 W CA 55.370 -84 W HA 4.990 -84 W CB 31.770 -84 W HB2 2.690 -84 W CD1 126.870 -84 W CZ2 115.070 -84 W NE1 126.600 -84 W HD1 6.700 -84 W HZ2 7.570 -84 W CZ3 124.970 -84 W CE3 121.170 -84 W HE1 9.850 -84 W HZ3 7.320 -84 W CH2 122.370 -84 W HE3 7.770 -84 W HH2 7.230 -84 W C 175.930 -85 M N 125.970 -85 M H 9.430 -85 M CA 54.770 -85 M HA 4.640 -85 M CB 33.070 -85 M HB2 1.440 -85 M HG2 1.950 -85 M CE 18.470 -85 M HE 2.060 -85 M C 173.430 -86 N N 125.470 -86 N H 8.650 -86 N CA 52.170 -86 N HA 4.910 -86 N CB 40.470 -86 N HB2 0.720 -86 N ND2 105.500 -86 N HD21 5.320 -86 N HD22 5.470 -86 N C 172.930 -87 V N 121.870 -87 V H 8.580 -87 V CA 61.570 -87 V HA 4.360 -87 V CB 34.370 -87 V HB 1.750 -87 V HG1 0.660 -87 V HG2 0.650 -87 V CG1 20.070 -87 V CG2 20.470 -87 V C 173.930 -88 K N 131.370 -88 K H 9.710 -88 K CA 54.770 -88 K HA 5.020 -88 K CB 35.970 -88 K HB2 2.370 -88 K HB3 1.730 -88 K C 173.230 -89 A N 130.170 -89 A H 8.880 -89 A CA 49.870 -89 A HA 5.250 -89 A HB 0.990 -89 A CB 20.770 -89 A C 176.130 -90 I N 125.470 -90 I H 9.480 -90 I CA 58.570 -90 I HA 4.670 -90 I CB 41.170 -90 I HB 2.010 -90 I HG2 0.980 -90 I CG2 17.570 -90 I CG1 27.870 -90 I HG12 1.610 -90 I HG13 0.980 -90 I HD1 0.890 -90 I CD1 13.970 -91 P CD 50.870 -91 P CA 63.070 -91 P HA 4.390 -91 P CB 32.170 -91 P HB2 1.980 -91 P HB3 1.870 -91 P CG 27.870 -91 P HG2 2.060 -91 P HG3 1.950 -91 P HD2 3.630 -91 P HD3 3.810 -91 P C 176.030 -92 S N 117.470 -92 S H 8.000 -92 S CA 57.370 -92 S HA 4.450 -92 S CB 63.770 -92 S HB2 3.570 -92 S C 174.230 -93 M N 122.970 -93 M H 8.240 -93 M CA 55.270 -93 M HA 4.510 -93 M CB 33.670 -93 M HB2 2.080 -93 M HB3 1.950 -93 M HG2 2.480 -93 M C 175.330 -94 D N 121.670 -94 D H 8.270 -94 D CA 55.170 -94 D HA 4.600 -94 D CB 41.470 -94 D HB2 2.690 -94 D HB3 2.610 -94 D CG 177.870 -94 D C 176.630 -95 K N 122.570 -95 K H 8.350 -95 K CA 57.470 -95 K HA 4.180 -95 K CB 32.370 -95 K HB2 1.830 -95 K C 177.030 -96 S N 115.770 -96 S H 8.320 -96 S CA 59.270 -96 S HA 4.370 -96 S CB 63.870 -96 S HB2 3.900 -96 S C 176.430 -97 K N 121.670 -97 K H 7.940 -97 K CA 55.970 -97 K HA 4.380 -97 K CB 33.070 -97 K HB2 1.780 -97 K HB3 1.880 -97 K C 174.730 -98 L N 121.670 -98 L H 7.950 -98 L CA 55.670 -98 L HA 4.360 -98 L CB 42.070 -98 L HB2 1.620 -98 L HD1 0.870 -98 L CD1 23.670 -98 L C 177.430 -99 T N 112.870 -99 T H 7.850 -99 T CA 61.770 -99 T HA 4.350 -99 T CB 69.970 -99 T HB 4.320 -99 T HG2 1.200 -99 T CG2 21.770 -99 T C 174.730 -100 E N 121.670 -100 E H 8.280 -100 E CA 57.370 -100 E HA 4.280 -100 E CB 30.170 -100 E HB2 2.080 -100 E HB3 1.990 -100 E CG 35.970 -100 E HG2 2.280 -100 E CD 181.670 -100 E C 176.530 -101 N N 118.770 -101 N H 8.350 -101 N CA 53.670 -101 N HA 4.720 -101 N CB 38.970 -101 N HB2 2.880 -101 N HB3 2.760 -101 N CG 174.970 -101 N ND2 111.500 -101 N HD21 7.520 -101 N HD22 6.860 -101 N C 175.630 -102 T N 114.070 -102 T H 7.920 -102 T CA 62.470 -102 T HA 4.280 -102 T CB 69.670 -102 T HB 4.250 -102 T HG2 1.220 -102 T CG2 22.070 -102 T C 174.730 -103 L N 123.770 -103 L H 8.080 -103 L CA 56.070 -103 L HA 4.310 -103 L CB 42.070 -103 L HB3 1.700 -103 L HB2 1.630 -103 L HD1 0.940 -103 L HD2 0.900 -103 L CD1 24.670 -103 L CD2 23.670 -103 L C 177.430 -104 Q N 120.870 -104 Q H 8.160 -104 Q CA 55.670 -104 Q HA 4.370 -104 Q CB 29.470 -104 Q HB2 2.130 -104 Q HB3 2.010 -104 Q HG2 2.380 -104 Q CD 178.270 -104 Q NE2 110.600 -104 Q HE22 6.770 -104 Q HE21 7.430 -104 Q C 175.430 -105 L N 122.670 -105 L H 7.910 -105 L CA 54.770 -105 L HA 4.450 -105 L CB 42.770 -105 L HB2 1.670 -105 L HD1 0.910 -105 L CD1 23.370 -105 L C 176.230 -106 A N 122.570 -106 A H 7.980 -106 A CA 52.070 -106 A HA 4.780 -106 A HB 1.390 -106 A CB 20.870 -106 A C 176.830 -107 I N 121.670 -107 I H 8.400 -107 I CA 60.670 -107 I HA 4.400 -107 I CB 40.170 -107 I HB 1.840 -107 I HG2 0.900 -107 I CG2 17.870 -107 I CG1 27.270 -107 I HG12 1.250 -107 I HG13 1.620 -107 I HD1 0.930 -107 I CD1 13.370 -107 I C 174.030 -108 I N 128.470 -108 I H 8.780 -108 I CA 60.670 -108 I HA 4.750 -108 I CB 39.870 -108 I HB 1.750 -108 I HG2 0.740 -108 I CG2 17.870 -108 I HD1 1.020 -108 I CD1 13.670 -109 S N 125.470 -109 S H 8.930 -109 S CA 57.970 -109 S HA 4.680 -109 S CB 64.470 -109 S HB2 3.690 -109 S HB3 3.610 -109 S C 171.830 -110 R N 125.970 -110 R H 8.430 -110 R CA 54.770 -110 R HA 5.320 -110 R CB 32.770 -110 R HB2 1.640 -110 R CG 27.270 -110 R HG2 1.640 -110 R HG3 1.440 -110 R CD 43.770 -110 R HD2 3.090 -110 R HD3 3.260 -110 R NE 84.000 -110 R HE 7.040 -110 R HH11 6.570 -110 R C 175.730 -111 I N 119.970 -111 I H 8.890 -111 I CA 59.070 -111 I HA 4.760 -111 I CB 42.070 -111 I HB 1.760 -111 I HG2 0.750 -111 I CG2 17.870 -111 I CG1 27.270 -111 I HG12 1.110 -111 I HG13 1.010 -111 I HD1 0.540 -111 I CD1 14.270 -111 I C 175.230 -112 K N 124.670 -112 K H 8.010 -112 K CA 57.770 -112 K HA 3.330 -112 K CB 33.070 -112 K HB2 1.100 -112 K HB3 0.510 -112 K CG 25.570 -112 K HG2 0.960 -112 K HG3 -0.070 -112 K CD 29.170 -112 K HD2 1.270 -112 K HD3 1.350 -112 K CE 41.770 -112 K HE2 2.810 -112 K C 173.130 -113 L N 125.970 -113 L H 8.240 -113 L CA 53.170 -113 L HA 4.900 -113 L CB 44.670 -113 L HB2 1.110 -113 L CG 27.570 -113 L HG 1.100 -113 L HD1 0.350 -113 L HD2 0.030 -113 L CD1 26.270 -113 L CD2 23.970 -113 L C 174.230 -114 Y N 124.270 -114 Y H 8.770 -114 Y CA 54.870 -114 Y HA 5.250 -114 Y CB 38.970 -114 Y HB2 2.860 -114 Y HD1 6.820 -114 Y HE1 6.280 -114 Y CD1 132.070 -114 Y CE1 119.070 -114 Y C 175.030 -115 Y N 126.970 -115 Y H 9.360 -115 Y CA 57.670 -115 Y HA 5.260 -115 Y CB 39.870 -115 Y HB2 3.210 -115 Y HB3 2.720 -115 Y HD1 7.270 -115 Y HE1 6.730 -115 Y CD1 134.270 -115 Y CE1 117.470 -115 Y C 174.430 -116 R N 129.770 -116 R H 8.380 -116 R CA 52.770 -116 R HA 4.990 -116 R CB 29.170 -116 R HB2 1.670 -116 R HG2 1.710 -116 R HG3 1.710 -116 R CD 43.370 -116 R HD2 2.930 -116 R HD3 3.440 -116 R NE 82.400 -116 R HE 8.820 -117 P CD 52.170 -117 P CA 62.970 -117 P HA 4.270 -117 P CB 33.070 -117 P HB3 2.440 -117 P HB2 1.640 -117 P CG 28.570 -117 P HG2 1.840 -117 P HG3 1.840 -117 P HD2 3.210 -117 P HD3 4.200 -117 P C 174.130 -118 A N 121.670 -118 A H 8.360 -118 A CA 53.170 -118 A HA 4.290 -118 A HB 1.460 -118 A CB 20.070 -118 A C 173.930 -119 K N 115.770 -119 K H 8.130 -119 K CA 55.670 -119 K HA 4.240 -119 K CB 30.770 -119 K HB2 1.910 -119 K HB3 1.760 -119 K C 171.130 -120 L N 120.870 -120 L H 7.900 -120 L CA 54.870 -120 L HA 4.320 -120 L CB 42.470 -120 L HB2 1.780 -120 L HB3 1.780 -120 L CG 25.970 -120 L HG 1.490 -120 L HD1 0.530 -120 L HD2 0.550 -120 L CD1 25.970 -120 L CD2 22.370 -120 L C 174.730 -121 A N 122.970 -121 A H 8.310 -121 A CA 54.070 -121 A HA 4.090 -121 A HB 1.430 -121 A CB 19.170 -121 A C 176.830 -122 L N 117.870 -122 L H 7.190 -122 L CA 51.970 -122 L HA 4.850 -122 L CB 44.370 -122 L HB2 1.720 -122 L HB3 1.620 -122 L HD1 1.010 -122 L HD2 0.980 -122 L CD1 25.270 -122 L CD2 26.570 -123 P CD 51.170 -123 P CA 61.570 -123 P HA 4.840 -123 P CB 31.470 -123 P HB2 2.030 -123 P HB3 2.450 -123 P CG 27.570 -123 P HG2 2.030 -123 P HG3 2.030 -123 P HD2 4.060 -123 P HD3 3.540 -124 P CD 49.870 -124 P CA 64.770 -124 P HA 3.130 -124 P CB 30.970 -124 P HB2 1.700 -124 P HB3 1.530 -124 P CG 27.570 -124 P HG2 1.890 -124 P HG3 1.990 -124 P HD2 3.760 -124 P C 178.730 -125 D N 114.070 -125 D H 8.320 -125 D CA 55.070 -125 D HA 4.450 -125 D CB 39.570 -125 D HB2 2.760 -125 D HB3 2.680 -125 D CG 177.970 -125 D C 176.930 -126 Q N 117.470 -126 Q H 7.430 -126 Q CA 55.570 -126 Q HA 4.510 -126 Q CB 29.870 -126 Q HB3 2.380 -126 Q HB2 1.700 -126 Q HG2 2.360 -126 Q HG3 2.020 -126 Q CD 177.770 -126 Q NE2 110.600 -126 Q HE22 6.710 -126 Q HE21 7.630 -126 Q C 175.730 -127 A N 120.870 -127 A H 7.090 -127 A CA 55.070 -127 A HA 4.110 -127 A HB 1.480 -127 A CB 19.470 -127 A C 178.630 -128 A N 118.370 -128 A H 8.440 -128 A CA 55.670 -128 A HA 3.930 -128 A HB 1.520 -128 A CB 18.770 -128 A C 177.830 -129 E N 114.970 -129 E H 8.180 -129 E CA 57.370 -129 E HA 4.360 -129 E CB 29.470 -129 E HB2 1.550 -129 E CG 35.970 -129 E HG2 2.520 -129 E HG3 2.210 -129 E CD 180.970 -129 E C 176.530 -130 K N 116.670 -130 K H 7.740 -130 K CA 54.770 -130 K HA 4.190 -130 K CB 27.870 -130 K HB3 1.880 -130 K HB2 1.640 -130 K CG 24.670 -130 K HG2 1.480 -130 K HE2 3.020 -130 K C 175.830 -131 L N 119.170 -131 L H 6.530 -131 L CA 56.070 -131 L HA 4.220 -131 L CB 43.370 -131 L HB2 1.240 -131 L HB3 1.240 -131 L CG 25.970 -131 L HG 1.040 -131 L HD2 0.170 -131 L HD1 0.510 -131 L CD2 26.570 -131 L CD1 24.370 -131 L C 176.630 -132 R N 125.070 -132 R H 8.670 -132 R CA 53.270 -132 R HA 5.130 -132 R CB 34.670 -132 R HB2 1.690 -132 R HB3 1.610 -132 R CG 26.270 -132 R HG2 1.700 -132 R CD 43.770 -132 R HD2 3.030 -132 R HD3 3.470 -132 R NE 83.900 -132 R HE 7.430 -132 R HH11 6.710 -132 R C 173.930 -133 F N 116.270 -133 F H 8.110 -133 F CA 56.670 -133 F HA 5.550 -133 F CB 43.370 -133 F HB2 3.010 -133 F HB3 2.690 -133 F HD1 7.090 -133 F HE1 6.960 -133 F CD1 133.070 -133 F CE1 133.170 -133 F CZ 128.770 -133 F HZ 6.160 -133 F C 174.930 -134 R N 120.870 -134 R H 9.080 -134 R CA 55.390 -134 R HA 4.820 -134 R CB 34.370 -134 R HB2 1.660 -134 R CG 27.270 -134 R HG2 1.650 -134 R HG3 1.460 -134 R CD 43.770 -134 R HD2 3.270 -134 R HD3 3.100 -134 R NE 83.600 -134 R HE 7.430 -134 R HH11 6.720 -134 R C 174.730 -135 R N 128.870 -135 R H 9.230 -135 R CA 55.670 -135 R HA 4.950 -135 R CB 33.070 -135 R HB3 1.900 -135 R HB2 1.610 -135 R CG 28.170 -135 R HG2 1.590 -135 R HG3 1.460 -135 R CD 43.370 -135 R HD2 3.150 -135 R NE 84.500 -135 R HE 7.510 -135 R C 175.030 -136 S N 122.170 -136 S H 8.590 -136 S CA 56.970 -136 S HA 4.780 -136 S CB 64.770 -136 S HB2 3.870 -136 S HB3 3.980 -136 S C 173.630 -137 A N 124.270 -137 A H 8.580 -137 A CA 55.370 -137 A HA 4.600 -137 A HB 1.450 -137 A CB 17.970 -137 A C 178.030 -138 N N 113.270 -138 N H 8.230 -138 N CA 53.070 -138 N HA 5.040 -138 N CB 39.570 -138 N HB2 3.000 -138 N HB3 2.900 -138 N CG 175.970 -138 N ND2 111.500 -138 N HD21 7.520 -138 N HD22 6.870 -138 N C 175.030 -139 S N 114.970 -139 S H 7.790 -139 S CA 57.970 -139 S HA 5.020 -139 S CB 66.070 -139 S HB2 3.720 -139 S C 170.430 -140 L N 124.270 -140 L H 9.090 -140 L CA 53.570 -140 L HA 5.020 -140 L CB 45.970 -140 L HB2 1.920 -140 L HB3 1.240 -140 L HD1 0.940 -140 L HD2 0.970 -140 L CD1 23.070 -140 L CD2 23.970 -140 L C 174.330 -141 T N 124.670 -141 T H 9.440 -141 T CA 62.470 -141 T HA 5.040 -141 T CB 70.370 -141 T HB 3.870 -141 T HG2 1.040 -141 T CG2 21.770 -141 T C 172.430 -142 L N 129.770 -142 L H 9.410 -142 L CA 55.670 -142 L HA 4.290 -142 L CB 42.770 -142 L HB2 1.540 -142 L HB3 1.190 -142 L CG 29.870 -142 L HG 1.550 -142 L HD1 0.860 -142 L HD2 0.730 -142 L CD1 25.270 -142 L CD2 28.170 -142 L C 174.230 -143 I N 122.570 -143 I H 8.770 -143 I CA 61.170 -143 I HA 4.070 -143 I CB 40.170 -143 I HB 1.350 -143 I HG2 0.720 -143 I CG2 17.870 -143 I CG1 27.570 -143 I HG12 0.840 -143 I HG13 1.170 -143 I HD1 0.580 -143 I CD1 15.270 -143 I C 173.830 -144 N N 122.970 -144 N H 8.550 -144 N CA 47.970 -144 N HA 5.160 -144 N CB 40.870 -144 N HB3 3.340 -144 N HB2 2.050 -144 N ND2 114.000 -144 N HD21 6.210 -144 N HD22 8.110 -145 P CD 50.170 -145 P CA 62.470 -145 P HA 4.720 -145 P CB 31.470 -145 P HB3 2.250 -145 P HB2 1.910 -145 P CG 26.570 -145 P HG2 1.740 -145 P HG3 2.060 -145 P HD2 3.900 -145 P HD3 3.590 -145 P C 176.130 -146 T N 113.270 -146 T H 7.820 -146 T CA 60.570 -146 T HA 4.850 -146 T CB 68.670 -146 T HB 4.410 -146 T HG2 1.350 -146 T CG2 21.770 -147 P CD 50.870 -147 P CA 62.970 -147 P HA 4.400 -147 P CB 33.070 -147 P HB2 1.730 -147 P HB3 1.430 -147 P CG 26.870 -147 P HG2 1.400 -147 P HG3 1.930 -147 P HD2 3.500 -147 P HD3 3.960 -147 P C 174.030 -148 Y N 117.270 -148 Y H 7.550 -148 Y CA 57.070 -148 Y HA 4.570 -148 Y CB 40.470 -148 Y HB3 3.060 -148 Y HB2 2.210 -148 Y HD1 6.970 -148 Y HE1 6.450 -148 Y CD1 133.270 -148 Y CE1 116.970 -148 Y C 176.230 -149 Y N 120.870 -149 Y H 9.480 -149 Y CA 60.270 -149 Y HA 4.030 -149 Y CB 39.170 -149 Y HB2 2.530 -149 Y HB3 2.660 -149 Y HD1 7.000 -149 Y HE1 6.640 -149 Y CD1 133.170 -149 Y CE1 118.770 -149 Y C 177.430 -150 L N 125.470 -150 L H 8.280 -150 L CA 53.170 -150 L HA 4.780 -150 L CB 45.070 -150 L HB2 1.510 -150 L CG 27.570 -150 L HG 1.390 -150 L HD2 0.760 -150 L HD1 0.690 -150 L CD2 23.670 -150 L CD1 26.570 -150 L C 175.730 -151 T N 123.770 -151 T H 9.360 -151 T CA 62.970 -151 T HA 4.590 -151 T CB 68.970 -151 T HB 4.110 -151 T HG2 1.150 -151 T CG2 21.070 -151 T C 173.230 -152 V N 128.470 -152 V H 9.000 -152 V CA 62.170 -152 V HA 4.530 -152 V CB 32.370 -152 V HB 2.030 -152 V HG1 1.100 -152 V HG2 0.800 -152 V CG1 22.370 -152 V CG2 22.370 -152 V C 174.730 -153 T N 120.870 -153 T H 8.420 -153 T CA 58.670 -153 T HA 4.990 -153 T CB 70.370 -153 T HB 3.760 -153 T HG2 0.870 -153 T CG2 19.470 -153 T C 177.030 -154 E N 120.870 -154 E H 7.920 -154 E CA 57.370 -154 E HA 3.690 -154 E CB 28.570 -154 E HB2 1.760 -154 E HB3 2.120 -154 E CG 37.270 -154 E HG2 2.200 -154 E CD 181.670 -154 E C 174.230 -155 L N 122.170 -155 L H 8.450 -155 L CA 54.370 -155 L HA 4.890 -155 L CB 42.070 -155 L HB2 1.870 -155 L HB3 1.100 -155 L HD1 0.940 -155 L HD2 0.930 -155 L CD1 24.370 -155 L CD2 23.970 -155 L C 174.730 -156 N N 126.770 -156 N H 9.180 -156 N CA 51.470 -156 N HA 5.420 -156 N CB 42.470 -156 N HB2 2.670 -156 N HB3 2.490 -156 N CG 174.670 -156 N ND2 108.900 -156 N HD21 6.600 -156 N HD22 6.700 -156 N C 173.830 -157 A N 123.770 -157 A H 8.580 -157 A CA 50.370 -157 A HA 4.780 -157 A HB 1.210 -157 A CB 19.770 -157 A C 178.130 -158 G N 114.570 -158 G H 8.760 -158 G CA 47.170 -158 G HA2 4.170 -158 G HA2 3.860 -158 G C 174.730 -159 T N 118.370 -159 T H 8.710 -159 T CA 61.570 -159 T HA 4.330 -159 T CB 68.970 -159 T HB 4.510 -159 T HG2 1.250 -159 T CG2 21.770 -159 T C 174.430 -160 R N 122.170 -160 R H 7.760 -160 R CA 53.870 -160 R HA 4.480 -160 R CB 30.470 -160 R HB2 1.900 -160 R HB3 1.980 -160 R CG 26.270 -160 R HG2 1.610 -160 R HG3 1.510 -160 R CD 42.070 -160 R HD2 3.300 -160 R HD3 3.170 -160 R NE 84.000 -160 R HE 7.770 -160 R HH11 6.860 -160 R C 174.330 -161 V N 126.370 -161 V H 8.300 -161 V CA 62.470 -161 V HA 4.250 -161 V CB 32.270 -161 V HB 1.960 -161 V HG1 0.980 -161 V CG1 21.070 -161 V CG2 20.770 -161 V C 176.030 -162 L N 128.470 -162 L H 8.930 -162 L CA 52.970 -162 L HA 4.690 -162 L CB 42.470 -162 L HB2 1.700 -162 L HB3 1.700 -162 L HD1 0.890 -162 L HD2 0.890 -162 L CD1 23.070 -162 L CD2 23.970 -162 L C 176.630 -163 E N 120.470 -163 E H 8.080 -163 E CA 56.670 -163 E HA 4.140 -163 E CB 30.770 -163 E HB2 2.240 -163 E HB3 2.020 -163 E CG 36.970 -163 E HG2 2.450 -163 E CD 182.570 -163 E C 173.830 -164 N N 114.070 -164 N H 7.710 -164 N CA 53.170 -164 N HA 4.760 -164 N CB 39.170 -164 N HB2 3.040 -164 N HB3 2.740 -164 N CG 175.470 -164 N ND2 111.900 -164 N HD21 7.560 -164 N HD22 7.110 -164 N C 175.030 -165 A N 119.570 -165 A H 8.300 -165 A CA 51.570 -165 A HA 4.650 -165 A HB 1.130 -165 A CB 23.070 -165 A C 174.530 -166 L N 125.970 -166 L H 8.430 -166 L CA 53.470 -166 L HA 5.200 -166 L CB 43.070 -166 L HB3 1.990 -166 L HB2 1.430 -166 L HD1 0.940 -166 L HD2 0.970 -166 L CD1 25.570 -166 L CD2 23.970 -166 L C 175.730 -167 V N 129.770 -167 V H 9.560 -167 V CA 58.770 -167 V HA 4.730 -167 V CB 32.770 -167 V HB 1.980 -167 V HG2 0.810 -167 V HG1 0.970 -167 V CG2 21.770 -167 V CG1 23.970 -168 P CA 61.170 -168 P HA 4.000 -168 P CB 30.470 -168 P HB3 2.150 -168 P HB2 1.690 -169 P CD 48.870 -169 P CA 62.170 -169 P HA 3.990 -169 P CB 32.770 -169 P HB3 1.720 -169 P HB2 1.440 -169 P CG 27.270 -169 P HG2 1.760 -169 P HG3 1.350 -169 P HD2 1.420 -169 P HD3 2.540 -169 P C 175.230 -170 M N 120.470 -170 M H 8.030 -170 M CA 56.370 -170 M HA 4.090 -170 M CB 33.070 -170 M HB2 2.180 -170 M HB3 2.180 -170 M CG 35.370 -170 M HG2 2.030 -170 M HG3 2.090 -170 M C 176.330 -171 G N 106.470 -171 G H 7.610 -171 G CA 45.170 -171 G HA2 4.500 -171 G HA3 3.440 -171 G C 171.930 -172 E N 115.770 -172 E H 8.060 -172 E CA 54.070 -172 E HA 5.630 -172 E CB 34.370 -172 E HB2 1.880 -172 E HB3 1.700 -172 E CG 35.370 -172 E HG2 2.060 -172 E CD 180.870 -172 E C 175.930 -173 S N 114.970 -173 S H 8.670 -173 S CA 57.970 -173 S HA 4.860 -173 S CB 66.670 -173 S HB2 3.770 -173 S HB3 3.830 -173 S C 172.830 -174 T N 119.970 -174 T H 8.630 -174 T CA 61.870 -174 T HA 5.450 -174 T CB 71.270 -174 T HB 3.890 -174 T HG2 1.160 -174 T CG2 22.070 -174 T C 174.030 -175 V N 121.270 -175 V H 9.120 -175 V CA 59.370 -175 V HA 4.710 -175 V CB 35.370 -175 V HB 2.320 -175 V HG1 0.890 -175 V CG1 19.470 -175 V C 178.730 -176 K N 123.070 -176 K H 8.320 -176 K CA 56.970 -176 K HA 4.270 -176 K CB 32.770 -176 K HB2 1.810 -176 K C 175.630 -177 L N 122.570 -177 L H 7.600 -177 L CA 50.970 -177 L HA 4.950 -177 L CB 44.670 -177 L HB3 1.150 -177 L HB2 1.480 -177 L CG 26.270 -177 L HG 0.800 -177 L HD1 0.780 -177 L HD2 0.880 -177 L CD1 25.570 -177 L CD2 23.070 -178 P CD 51.170 -178 P CA 62.170 -178 P HA 4.610 -178 P CB 32.770 -178 P HB2 2.110 -178 P CG 27.270 -178 P HG2 1.990 -178 P HG3 1.870 -178 P HD2 3.400 -178 P HD3 3.870 -178 P C 177.430 -179 S N 117.070 -179 S H 8.700 -179 S CA 60.870 -179 S HA 4.240 -179 S CB 63.170 -179 S HB2 3.970 -179 S C 174.430 -180 D N 117.470 -180 D H 8.220 -180 D CA 46.270 -180 D HA 4.610 -180 D CB 32.770 -180 D HB2 2.490 -180 D HB3 2.030 -180 D CG 177.470 -180 D C 176.230 -181 A N 121.670 -181 A H 7.410 -181 A CA 52.770 -181 A HA 4.040 -181 A HB 1.430 -181 A CB 19.770 -181 A C 177.730 -182 G N 109.070 -182 G H 7.460 -182 G CA 44.370 -182 G HA2 4.370 -182 G HA3 3.770 -182 G C 175.930 -183 S N 111.970 -183 S H 8.100 -183 S CA 59.270 -183 S HA 4.250 -183 S CB 63.870 -183 S HB2 3.870 -183 S C 174.230 -184 N N 119.170 -184 N H 8.370 -184 N CA 53.470 -184 N HA 4.690 -184 N CB 38.270 -184 N HB2 2.720 -184 N CG 175.270 -184 N ND2 112.300 -184 N HD21 7.460 -184 N HD22 6.850 -184 N C 173.930 -185 I N 128.870 -185 I H 8.640 -185 I CA 58.970 -185 I HA 5.180 -185 I CB 39.570 -185 I HB 1.280 -185 I HG2 0.070 -185 I CG2 16.870 -185 I CG1 23.970 -185 I HG12 0.930 -185 I HG13 0.930 -185 I HD1 0.450 -185 I CD1 12.670 -185 I C 177.330 -186 T N 119.170 -186 T H 8.820 -186 T CA 59.870 -186 T HA 5.520 -186 T CB 72.570 -186 T HB 4.090 -186 T HG2 1.140 -186 T CG2 21.770 -186 T C 172.430 -187 Y N 115.770 -187 Y H 8.620 -187 Y CA 56.670 -187 Y HA 5.350 -187 Y CB 40.870 -187 Y HB3 3.110 -187 Y HB2 2.970 -187 Y HD1 6.690 -187 Y HE1 6.610 -187 Y CD1 133.170 -187 Y CE1 118.270 -187 Y C 172.030 -188 R N 115.770 -188 R H 8.330 -188 R CA 54.570 -188 R HA 4.620 -188 R CB 35.370 -188 R HB2 1.980 -188 R HB3 1.320 -188 R CG 27.270 -188 R HG2 1.700 -188 R HG3 1.440 -188 R CD 43.370 -188 R HD2 3.100 -188 R NE 84.500 -188 R HE 7.690 -188 R C 174.830 -189 T N 108.670 -189 T H 7.510 -189 T CA 59.670 -189 T HA 5.810 -189 T CB 69.670 -189 T HB 4.510 -189 T HG2 1.230 -189 T CG2 22.670 -189 T C 173.030 -190 I N 116.670 -190 I H 7.380 -190 I CA 59.570 -190 I HA 4.800 -190 I CB 38.570 -190 I HB 1.600 -190 I HG2 0.920 -190 I CG2 16.870 -190 I HD1 0.800 -190 I CD1 12.370 -190 I C 177.230 -191 N N 129.270 -191 N H 9.170 -191 N CA 51.470 -191 N HA 4.760 -191 N CB 38.870 -191 N HB2 3.600 -191 N HB3 2.630 -191 N CG 174.870 -191 N ND2 110.200 -191 N HD22 7.140 -191 N HD21 7.580 -191 N C 176.930 -192 D N 116.270 -192 D H 7.900 -192 D CA 56.670 -192 D HA 3.960 -192 D CB 40.870 -192 D HB2 2.150 -192 D HB3 1.890 -192 D CG 176.870 -192 D C 176.230 -193 Y N 115.770 -193 Y H 7.410 -193 Y CA 56.770 -193 Y HA 4.560 -193 Y CB 37.870 -193 Y HB2 3.400 -193 Y HB3 2.800 -193 Y HD1 7.040 -193 Y HE1 7.330 -193 Y CD1 132.270 -193 Y CE1 114.370 -193 Y C 176.430 -194 G N 108.170 -194 G H 8.090 -194 G CA 45.370 -194 G HA2 4.230 -194 G HA2 3.390 -194 G C 172.930 -195 A N 124.270 -195 A H 7.700 -195 A CA 50.370 -195 A HA 4.570 -195 A HB 1.390 -195 A CB 20.470 -195 A C 175.830 -196 L N 119.970 -196 L H 8.120 -196 L CA 54.370 -196 L HA 5.110 -196 L CB 43.070 -196 L HB2 1.630 -196 L HB3 1.440 -196 L CG 27.270 -196 L HG 1.670 -196 L HD1 0.730 -196 L CD1 24.970 -196 L C 179.230 -197 T N 115.770 -197 T H 8.860 -197 T CA 60.570 -197 T HA 4.530 -197 T CB 68.370 -197 T HB 4.650 -197 T HG2 1.250 -197 T CG2 22.070 -198 P CA 63.270 -198 P HA 4.330 -198 P CB 32.270 -198 P HB2 2.360 -198 P HB3 1.730 -198 P C 175.130 -199 K N 121.670 -199 K H 8.250 -199 K CA 57.670 -199 K HA 4.080 -199 K CB 32.370 -199 K HB2 1.510 -199 K HB3 1.600 -199 K CG 24.670 -199 K HG2 1.390 -199 K HG3 1.270 -199 K HE2 2.960 -199 K C 176.130 -200 M N 127.670 -200 M H 8.800 -200 M CA 54.270 -200 M HA 4.520 -200 M CB 29.470 -200 M HB2 1.700 -200 M HB3 1.640 -200 M CG 32.370 -200 M HG2 2.500 -200 M HG3 2.430 -200 M HE 2.070 -200 M CE 18.470 -200 M C 174.430 -201 T N 115.770 -201 T H 8.280 -201 T CA 62.170 -201 T HA 4.650 -201 T CB 69.970 -201 T HB 4.050 -201 T HG2 1.290 -201 T CG2 21.770 -201 T C 175.030 -202 G N 113.270 -202 G H 8.910 -202 G CA 46.370 -202 G HA2 4.650 -202 G HA3 2.920 -202 G C 172.630 -203 V N 128.870 -203 V H 9.430 -203 V CA 62.170 -203 V HA 4.210 -203 V CB 33.070 -203 V HB 2.160 -203 V HG1 1.050 -203 V HG2 1.100 -203 V CG1 21.070 -203 V C 175.230 -204 M N 125.870 -204 M H 8.410 -204 M CA 53.770 -204 M HA 5.120 -204 M CB 31.470 -204 M HB2 2.240 -204 M HB3 2.030 -204 M CG 32.370 -204 M HG2 2.800 -204 M HG3 2.610 -204 M HE 1.970 -204 M CE 16.870 -204 M C 176.730 -205 E N 128.870 -205 E H 8.740 -205 E CA 58.270 -205 E HA 4.120 -205 E CB 31.470 -205 E HB2 1.860 -205 E CG 36.570 -205 E HG2 2.250 - -S2 -1 0.820752133179 G -2 0.819488506271 V -3 0.823655619906 A -4 0.833702612317 L -5 0.825695993945 G -6 0.829130631362 A -7 0.82007417836 T -8 0.842259045673 R -9 0.846743253621 V -10 0.867586346756 I -11 0.86710550381 Y -12 0.862537713256 P -13 0.819752430528 A -14 0.799627093518 G -15 0.80335184021 Q -16 0.845964839729 K -17 0.885274910503 Q -18 0.880622867652 E -19 0.863438159897 Q -20 0.837622386251 L -21 0.845731636464 A -22 0.851643026576 V -23 0.830314337477 T -24 0.748910858879 N -25 0.716962042075 N -26 0.707476942708 D -27 0.752206060267 E -28 0.765138445151 N -29 0.809620904245 S -30 0.847488556306 T -31 0.892868739047 Y -32 0.902077090993 L -33 0.910780942745 I -34 0.907661618542 Q -35 0.901447770446 S -36 0.895070088613 W -37 0.889717027301 V -38 0.882921239051 E -39 0.849455519661 N -40 0.806065963401 A -41 0.739623741723 D -42 0.705946552111 G -43 0.702673012085 V -44 0.735546094858 K -45 0.771401679952 D -46 0.800937215673 G -47 0.82290253859 R -48 0.840109828613 F -49 0.846275533068 I -50 0.861464403676 V -51 0.863022946674 T -52 0.871429147527 P -53 0.872333152526 P -54 0.889475011587 L -55 0.89163662566 F -56 0.88598224587 A -57 0.840970851234 M -58 0.754488930172 K -59 0.70695104472 G -60 0.710269935703 K -61 0.775946681908 K -62 0.812453881871 E -63 0.81912691174 N -64 0.810958563317 T -65 0.826734761525 L -66 0.848556352803 R -67 0.87015367169 I -68 0.877841689446 L -69 0.878581986657 D -70 0.871096261679 A -71 0.863710561539 T -72 0.833408800585 N -73 0.797421845718 N -74 0.727828663979 Q -75 0.667535280867 L -76 0.631845411085 P -77 0.683080167634 Q -78 0.766806608467 D -79 0.866533516529 R -80 0.863018780578 E -81 0.857406487656 S -82 0.840431943181 L -83 0.853243871829 F -84 0.858073945751 W -85 0.861512693334 M -86 0.865564629847 N -87 0.878692680379 V -88 0.898359626062 K -89 0.890724982899 A -90 0.841766767159 I -91 0.745975892198 P -92 0.702259643439 S -93 0.675651482375 M -94 0.699756044597 D -95 0.677006072986 K -96 0.659003323479 S -97 0.591711238521 K -98 0.504491266454 L -99 0.429622486198 T -100 0.413434570814 E -101 0.390407961541 N -102 0.383495757606 T -103 0.381271693572 L -104 0.476380384108 Q -105 0.609159675162 L -106 0.756897453596 A -107 0.818935522566 I -108 0.852054470433 I -109 0.862821207398 S -110 0.878347761699 R -111 0.888441906629 I -112 0.898788996256 K -113 0.897833504642 L -114 0.895006573454 Y -115 0.880954591822 Y -116 0.865522334647 R -117 0.850005636077 P -118 0.840572429604 A -119 0.826923456889 K -120 0.80248787434 L -121 0.78605420398 A -122 0.803433039544 L -123 0.835668285258 P -124 0.863128829746 P -125 0.849272670603 D -126 0.831226517359 Q -127 0.814875751979 A -128 0.807028976206 A -129 0.792453490105 E -130 0.810935350712 K -131 0.839360988715 L -132 0.886649992966 R -133 0.891596513439 F -134 0.880213567938 R -135 0.858486819566 R -136 0.821050652384 S -137 0.81302418497 A -138 0.823682762739 N -139 0.869305028206 S -140 0.891626976392 L -141 0.883042472808 T -142 0.849184420025 L -143 0.811868978182 I -144 0.796965618287 N -145 0.782113546672 P -146 0.779749549252 T -147 0.783411133949 P -148 0.808929291526 Y -149 0.843162807297 Y -150 0.861787209095 L -151 0.875708087798 T -152 0.87769945244 V -153 0.883414753224 T -154 0.881783355703 E -155 0.877448137436 L -156 0.863628918136 N -157 0.825509405517 A -158 0.799584038997 G -159 0.764059276342 T -160 0.76954129879 R -161 0.754891754148 V -162 0.758448500516 L -163 0.759006279305 E -164 0.791818540772 N -165 0.84237475685 A -166 0.877801225321 L -167 0.891952205753 V -168 0.869957798976 P -169 0.850347120786 P -170 0.837179628096 M -171 0.846653577069 G -172 0.861046821078 E -173 0.872072975294 S -174 0.86822886268 T -175 0.85720096902 V -176 0.804663032899 K -177 0.780110542255 L -178 0.779922292265 P -179 0.819424516294 S -180 0.849464645976 D -181 0.812472772344 A -182 0.768553220621 G -183 0.754863105273 S -184 0.799944033786 N -185 0.873007850734 I -186 0.910965225188 T -187 0.921608174846 Y -188 0.91466116069 R -189 0.90812378352 T -190 0.896938611199 I -191 0.880533659725 N -192 0.859751166972 D -193 0.826355037198 Y -194 0.811716041439 G -195 0.808188295754 A -196 0.807996564674 L -197 0.769178319535 T -198 0.746469055421 P -199 0.724432117804 K -200 0.765009638537 M -201 0.789587130544 T -202 0.818860266326 G -203 0.815564943823 V -204 0.813683396719 M -205 0.822505169875 E - -pH -5.00 diff --git a/train_model/shifts/R190_bmr6779.tab b/train_model/shifts/R190_bmr6779.tab deleted file mode 100644 index 267b11e..0000000 --- a/train_model/shifts/R190_bmr6779.tab +++ /dev/null @@ -1,938 +0,0 @@ -DATA SEQUENCE QELPPGTYRVDIYLNNGYMATRDVTFNTGDSEQGIVPCLTRAQLASMGLNTASVAGMNLLADDACVPLTTMVQDATAHLDVGQQRLNLTIPQAFMSNRAR - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -26 Q CA 55.590 -26 Q HA 4.280 -26 Q CB 29.670 -26 Q HB2 1.870 -26 Q HB3 2.000 -26 Q CG 34.040 -26 Q HG2 2.230 -26 Q NE2 112.450 -26 Q HE21 6.830 -26 Q HE22 7.540 -27 E H 8.550 -27 E N 122.460 -27 E CA 56.840 -27 E HA 4.080 -27 E CB 29.950 -27 E HB2 1.870 -27 E HB3 1.800 -27 E CG 36.310 -27 E HG2 2.080 -27 E HG3 2.150 -28 L H 8.120 -28 L HA 4.580 -28 L HB2 1.200 -28 L HB3 1.460 -28 L CG 27.080 -28 L CD1 26.170 -28 L HD1 0.460 -28 L CD2 23.340 -28 L HD2 0.650 -28 L HG 3.060 -29 P CG 26.820 -29 P HG2 1.470 -29 P HG3 1.900 -29 P CD 50.220 -29 P HD2 3.460 -29 P HD3 3.630 -30 P CA 63.180 -30 P HA 4.160 -30 P HB2 2.120 -30 P HB3 2.170 -30 P CG 27.430 -30 P HG2 1.900 -30 P HG3 1.970 -30 P CD 50.240 -30 P HD2 3.580 -30 P HD3 3.460 -31 G H 8.210 -31 G N 107.150 -31 G CA 44.830 -31 G HA2 4.070 -31 G HA3 3.820 -32 T H 8.430 -32 T N 118.180 -32 T CA 62.560 -32 T HA 4.910 -32 T CB 69.510 -32 T HB 3.680 -32 T CG2 21.750 -32 T HG2 0.860 -33 Y H 9.010 -33 Y N 126.790 -33 Y CA 56.520 -33 Y HA 4.580 -33 Y CB 41.360 -33 Y HB2 2.510 -33 Y HB3 2.660 -33 Y CD1 134.140 -33 Y HD1 6.820 -33 Y CE1 131.400 -33 Y HE1 7.050 -34 R H 8.610 -34 R N 126.240 -34 R CA 56.470 -34 R HA 4.570 -34 R CB 28.710 -34 R HB2 1.660 -34 R CG 27.400 -34 R HG2 1.260 -34 R HG3 1.120 -34 R CD 42.930 -34 R HD2 2.920 -34 R HD3 3.020 -34 R NE 84.960 -34 R HE 7.530 -35 V H 8.550 -35 V N 119.480 -35 V CA 58.110 -35 V HA 4.830 -35 V CB 35.950 -35 V HB 1.820 -35 V CG1 23.300 -35 V HG1 0.520 -35 V CG2 18.590 -35 V HG2 0.870 -36 D H 8.480 -36 D N 119.900 -36 D CA 54.000 -36 D HA 5.190 -36 D CB 42.590 -36 D HB2 2.990 -36 D HB3 2.680 -37 I H 9.520 -37 I N 124.910 -37 I CA 61.970 -37 I HA 4.690 -37 I CB 39.150 -37 I HB 1.480 -37 I CG2 17.600 -37 I CG1 28.340 -37 I HG12 1.730 -37 I HG13 0.670 -37 I CD1 13.820 -37 I HD1 0.530 -37 I HG2 0.590 -38 Y H 9.320 -38 Y N 129.100 -38 Y CA 56.170 -38 Y HA 5.000 -38 Y CB 41.980 -38 Y HB2 2.360 -38 Y HB3 3.200 -38 Y CD1 133.140 -38 Y HD1 6.690 -38 Y CE1 133.220 -38 Y HE1 6.440 -39 L H 8.950 -39 L N 123.080 -39 L CA 53.390 -39 L HA 5.110 -39 L CB 44.830 -39 L HB2 1.150 -39 L HB3 1.870 -39 L CG 28.710 -39 L CD1 26.170 -39 L HD1 0.790 -39 L CD2 25.500 -39 L HD2 0.670 -39 L HG 1.320 -40 N H 9.450 -40 N N 129.230 -40 N CA 54.340 -40 N HA 4.490 -40 N CB 35.670 -40 N HB2 2.900 -40 N ND2 109.150 -40 N HD21 7.780 -40 N HD22 7.350 -41 N H 9.300 -41 N N 108.060 -41 N CA 55.280 -41 N HA 4.180 -41 N HB2 2.990 -41 N HB3 3.030 -41 N ND2 113.010 -41 N HD21 7.470 -41 N HD22 6.780 -42 G H 8.070 -42 G N 108.150 -42 G CA 44.280 -42 G HA2 4.590 -42 G HA3 3.480 -43 Y H 8.780 -43 Y N 127.190 -43 Y CA 59.390 -43 Y HA 2.880 -43 Y CB 37.590 -43 Y HB2 2.500 -43 Y HB3 2.420 -43 Y CD1 133.240 -43 Y HD1 6.440 -43 Y CE1 117.980 -43 Y HE1 6.370 -44 M H 8.400 -44 M N 125.210 -44 M CA 54.310 -44 M HA 4.480 -44 M CB 34.710 -44 M HB2 1.510 -44 M HB3 1.460 -44 M CG 32.460 -44 M HG2 2.520 -44 M HG3 2.320 -44 M CE 18.220 -44 M HE 1.960 -45 A H 6.530 -45 A N 117.050 -45 A CA 52.120 -45 A HA 4.070 -45 A CB 21.770 -45 A HB 1.080 -46 T H 8.650 -46 T N 118.610 -46 T CA 62.260 -46 T HA 5.440 -46 T CB 71.140 -46 T HB 3.770 -46 T CG2 20.170 -46 T HG2 1.080 -47 R H 8.810 -47 R N 122.410 -47 R CA 54.010 -47 R HA 4.550 -47 R CB 34.400 -47 R HB2 1.850 -47 R HB3 1.430 -47 R CG 26.480 -47 R HG2 1.270 -47 R HG3 1.180 -47 R CD 43.120 -47 R HD2 2.990 -47 R HD3 2.960 -48 D H 8.360 -48 D N 120.770 -48 D CA 54.650 -48 D HA 4.850 -48 D CB 40.420 -48 D HB2 2.090 -48 D HB3 2.400 -49 V H 9.060 -49 V N 127.290 -49 V CA 61.290 -49 V HA 4.120 -49 V CB 35.050 -49 V HB 1.950 -49 V CG1 21.730 -49 V HG1 0.240 -49 V CG2 22.710 -49 V HG2 0.680 -50 T H 9.290 -50 T N 125.910 -50 T CA 63.790 -50 T HA 4.440 -50 T CB 69.530 -50 T HB 3.850 -50 T CG2 22.060 -50 T HG2 0.990 -51 F H 9.460 -51 F N 125.760 -51 F CA 55.920 -51 F HA 4.990 -51 F CB 41.670 -51 F HB2 2.460 -51 F HB3 3.100 -51 F CD1 133.530 -51 F HD1 7.050 -51 F CE1 134.150 -51 F HE1 6.820 -51 F CZ 117.300 -51 F HZ 6.310 -52 N H 8.320 -52 N N 119.900 -52 N CA 51.490 -52 N HA 5.160 -52 N CB 42.320 -52 N HB2 2.440 -52 N HB3 2.770 -52 N ND2 113.740 -52 N HD21 7.750 -52 N HD22 6.890 -53 T H 8.860 -53 T N 116.370 -53 T CA 64.140 -53 T HA 4.520 -53 T HB 3.980 -53 T CG2 22.090 -53 T HG2 1.220 -54 G H 7.930 -54 G N 111.170 -54 G CA 45.820 -54 G HA2 4.040 -54 G HA3 3.650 -55 D H 8.260 -55 D N 119.320 -55 D CA 54.020 -55 D HA 4.530 -55 D CB 40.090 -55 D HB2 2.560 -55 D HB3 2.420 -56 S H 7.670 -56 S CA 57.220 -56 S HA 4.680 -56 S CB 65.750 -56 S HB2 3.620 -56 S HB3 4.170 -57 E CA 59.360 -57 E HA 4.090 -57 E CB 29.640 -57 E HB2 2.050 -57 E HB3 2.250 -57 E CG 36.610 -57 E HG2 2.280 -57 E HG3 2.250 -58 Q H 8.060 -58 Q N 113.470 -58 Q CA 56.500 -58 Q HA 4.420 -58 Q HB2 1.920 -58 Q HB3 2.030 -58 Q CG 35.360 -58 Q HG2 2.370 -58 Q HG3 2.270 -58 Q NE2 114.470 -58 Q HE21 7.670 -58 Q HE22 7.590 -59 G H 7.830 -59 G N 107.990 -59 G CA 45.790 -59 G HA2 4.200 -59 G HA3 3.850 -60 I H 6.740 -60 I N 109.580 -60 I CA 58.440 -60 I HA 5.220 -60 I CB 43.880 -60 I HB 1.540 -60 I CG2 17.950 -60 I CG1 23.930 -60 I HG12 1.020 -60 I HG13 0.680 -60 I CD1 13.520 -60 I HD1 0.100 -60 I HG2 0.600 -61 V H 9.300 -61 V CA 57.540 -61 V HA 4.760 -61 V CB 34.640 -61 V HB 2.050 -61 V CG1 21.990 -61 V HG1 0.790 -61 V CG2 18.570 -61 V HG2 0.660 -62 P CA 61.650 -62 P HA 3.360 -62 P CB 31.900 -62 P HB2 0.970 -62 P HB3 1.100 -62 P CG 26.140 -62 P HG2 1.570 -62 P HG3 1.900 -62 P CD 49.600 -62 P HD2 3.580 -62 P HD3 3.690 -63 C H 8.340 -63 C N 122.340 -63 C CA 56.900 -63 C HA 4.580 -63 C CB 45.480 -63 C HB2 3.320 -63 C HB3 2.570 -64 L H 9.120 -64 L N 130.620 -64 L CA 53.060 -64 L HA 4.860 -64 L CB 44.150 -64 L HB2 1.600 -64 L HB3 1.040 -64 L CG 27.420 -64 L CD1 26.790 -64 L HD1 0.590 -64 L HG 1.200 -65 T H 8.160 -65 T N 111.570 -65 T CA 60.250 -65 T HA 4.690 -65 T CB 71.630 -65 T HB 4.700 -65 T CG2 21.400 -65 T HG2 0.960 -66 R H 9.560 -66 R N 122.190 -66 R CA 60.660 -66 R HA 3.630 -66 R CB 29.640 -66 R HB2 1.950 -66 R HB3 1.500 -66 R CG 27.450 -66 R HG2 1.490 -66 R HG3 0.860 -66 R CD 43.900 -66 R HD2 3.190 -66 R HD3 2.910 -67 A H 8.920 -67 A N 119.620 -67 A CA 54.670 -67 A HA 4.040 -67 A CB 18.260 -67 A HB 1.280 -68 Q H 7.620 -68 Q N 118.560 -68 Q CA 58.790 -68 Q HA 3.750 -68 Q CB 28.060 -68 Q HB2 1.580 -68 Q HB3 2.230 -68 Q CG 34.370 -68 Q HG2 2.200 -68 Q HG3 2.320 -68 Q NE2 109.020 -68 Q HE21 6.650 -68 Q HE22 7.250 -69 L H 8.260 -69 L N 119.910 -69 L CA 58.120 -69 L HA 3.800 -69 L CB 41.050 -69 L HB2 1.750 -69 L HB3 1.140 -69 L CG 27.120 -69 L CD1 26.170 -69 L HD1 0.580 -69 L CD2 22.690 -69 L HD2 0.580 -69 L HG 1.530 -70 A H 8.940 -70 A N 123.490 -70 A CA 54.680 -70 A HA 4.550 -70 A CB 17.960 -70 A HB 1.440 -71 S H 7.990 -71 S N 114.620 -71 S CA 61.290 -71 S HA 4.180 -71 S CB 62.880 -71 S HB2 3.870 -71 S HB3 3.910 -72 M H 7.170 -72 M N 118.600 -72 M CA 56.250 -72 M HA 4.260 -72 M HB2 1.910 -72 M HB3 2.200 -72 M CG 32.810 -72 M HG2 2.690 -72 M HG3 2.200 -72 M CE 16.860 -72 M HE 1.690 -73 G H 7.470 -73 G N 102.990 -73 G CA 44.840 -73 G HA2 4.280 -73 G HA3 3.510 -74 L H 7.590 -74 L N 122.500 -74 L CA 56.270 -74 L HA 4.340 -74 L CB 42.980 -74 L HB2 1.220 -74 L HB3 0.900 -74 L CG 27.460 -74 L CD1 25.510 -74 L HD1 0.760 -74 L CD2 27.720 -74 L HD2 0.580 -74 L HG 1.270 -75 N H 9.190 -75 N N 124.480 -75 N CA 51.490 -75 N HA 4.750 -75 N CB 36.300 -75 N HB2 2.960 -75 N HB3 2.330 -75 N ND2 110.430 -75 N HD21 6.860 -75 N HD22 7.660 -76 T H 8.370 -76 T N 118.620 -76 T CA 65.410 -76 T HA 3.620 -76 T CB 67.690 -76 T HB 4.080 -76 T CG2 22.360 -76 T HG2 1.120 -77 A H 7.690 -77 A N 121.420 -77 A CA 53.680 -77 A HA 4.110 -77 A CB 18.260 -77 A HB 1.330 -78 S H 7.580 -78 S N 111.880 -78 S CA 59.400 -78 S HA 4.280 -78 S CB 64.440 -78 S HB2 3.820 -78 S HB3 4.010 -79 V H 7.000 -79 V N 122.480 -79 V CA 60.990 -79 V HA 4.040 -79 V CB 32.200 -79 V HB 1.970 -79 V CG1 20.770 -79 V HG1 0.650 -79 V CG2 22.690 -79 V HG2 0.640 -80 A H 8.770 -80 A N 132.810 -80 A CA 54.070 -80 A HA 4.030 -80 A HB 1.300 -81 G H 8.720 -81 G N 109.010 -81 G CA 45.780 -81 G HA2 4.140 -81 G HA3 3.510 -82 M H 7.910 -82 M N 122.760 -82 M CA 59.070 -82 M HA 3.810 -82 M CB 32.510 -82 M HB2 2.120 -82 M HB3 1.950 -82 M CG 34.050 -82 M HG2 2.400 -82 M HG3 2.340 -82 M CE 17.940 -82 M HE 1.730 -83 N H 8.710 -83 N N 115.470 -83 N CA 54.650 -83 N HA 4.220 -83 N CB 36.900 -83 N HB2 2.710 -83 N ND2 112.150 -83 N HD21 7.520 -83 N HD22 6.750 -84 L H 7.010 -84 L N 117.260 -84 L CA 54.670 -84 L HA 4.160 -84 L CB 42.140 -84 L HB2 1.490 -84 L HB3 1.570 -84 L CG 26.790 -84 L CD1 25.190 -84 L HD1 0.800 -84 L CD2 22.360 -84 L HD2 0.670 -84 L HG 1.420 -85 L H 6.760 -85 L N 117.790 -85 L CA 54.390 -85 L HA 4.100 -85 L CB 42.740 -85 L HB2 1.430 -85 L HB3 1.610 -85 L CG 27.130 -85 L CD1 27.410 -85 L HD1 0.860 -85 L CD2 22.790 -85 L HD2 0.720 -85 L HG 1.660 -86 A H 8.460 -86 A N 124.200 -86 A CA 52.120 -86 A HA 4.250 -86 A CB 19.240 -86 A HB 1.400 -87 D H 8.680 -87 D N 119.960 -87 D CA 57.180 -87 D HA 4.150 -87 D CB 40.840 -87 D HB3 2.490 -88 D H 8.060 -88 D N 112.320 -88 D CA 52.540 -88 D HA 4.520 -88 D CB 40.100 -88 D HB2 2.450 -88 D HB3 2.680 -89 A H 7.140 -89 A N 122.230 -89 A CA 52.160 -89 A HA 4.050 -89 A CB 20.090 -89 A HB 1.300 -90 C H 8.350 -90 C N 118.050 -90 C CA 53.060 -90 C HA 4.140 -90 C CB 40.070 -90 C HB2 3.220 -90 C HB3 2.570 -91 V H 9.030 -91 V CA 60.970 -91 V HA 3.820 -91 V CB 32.550 -91 V HB 1.840 -91 V CG1 20.150 -91 V HG1 0.500 -91 V CG2 22.340 -91 V HG2 0.840 -92 P CA 61.340 -92 P HA 4.820 -92 P CB 27.430 -92 P HB2 1.970 -92 P HB3 1.830 -92 P CG 33.560 -92 P HG2 2.240 -92 P HG3 2.480 -92 P CD 50.870 -92 P HD2 3.530 -92 P HD3 3.860 -93 L H 7.910 -93 L N 127.340 -93 L CA 59.430 -93 L HA 3.420 -93 L CB 43.550 -93 L HB2 1.640 -93 L HB3 1.240 -93 L CG 26.190 -93 L CD1 20.140 -93 L HD1 0.500 -93 L CD2 23.030 -93 L HD2 0.580 -93 L HG 0.580 -94 T H 7.830 -94 T N 102.880 -94 T CA 63.840 -94 T HA 3.960 -94 T CB 68.280 -94 T HB 4.380 -94 T CG2 21.730 -94 T HG2 1.120 -95 T H 7.160 -95 T N 112.050 -95 T CA 63.220 -95 T HA 4.230 -95 T CB 69.190 -95 T HB 4.040 -95 T CG2 21.790 -95 T HG2 1.080 -96 M H 7.790 -96 M N 118.790 -96 M CA 57.830 -96 M HA 4.110 -96 M CB 35.600 -96 M HB2 1.650 -96 M HB3 2.480 -96 M CG 33.760 -96 M HG2 2.240 -96 M HG3 2.490 -96 M CE 17.370 -96 M HE 1.860 -97 V H 7.600 -97 V N 118.990 -97 V CA 60.600 -97 V HA 3.540 -97 V CB 30.270 -97 V HB 1.930 -97 V CG1 22.060 -97 V HG1 0.090 -97 V CG2 20.810 -97 V HG2 0.330 -98 Q H 7.850 -98 Q N 125.910 -98 Q CA 58.130 -98 Q HA 3.750 -98 Q CB 28.690 -98 Q HB2 1.870 -98 Q HB3 1.970 -98 Q CG 33.740 -98 Q HG2 2.220 -98 Q HG3 2.250 -98 Q NE2 113.050 -98 Q HE21 6.770 -98 Q HE22 7.550 -99 D H 8.500 -99 D N 116.320 -99 D CA 56.220 -99 D HA 4.170 -99 D CB 39.470 -99 D HB2 2.780 -99 D HB3 2.980 -100 A H 7.970 -100 A N 122.220 -100 A CA 52.410 -100 A HA 4.680 -100 A CB 19.850 -100 A HB 1.230 -101 T H 8.600 -101 T N 108.720 -101 T CA 60.690 -101 T HA 4.690 -101 T CB 73.020 -101 T HB 4.050 -101 T CG2 21.100 -101 T HG2 0.980 -102 A H 8.520 -102 A N 121.070 -102 A CA 51.470 -102 A HA 5.110 -102 A CB 22.060 -102 A HB 1.100 -103 H H 8.430 -103 H N 121.060 -103 H CA 56.520 -103 H HA 4.590 -103 H CB 34.400 -103 H HB2 2.890 -103 H HB3 2.950 -103 H HD1 9.210 -103 H CD2 120.140 -103 H HD2 6.710 -103 H CE1 139.000 -103 H HE1 7.610 -104 L H 8.940 -104 L N 130.380 -104 L CA 53.710 -104 L HA 4.550 -104 L CB 42.930 -104 L HB2 1.290 -104 L HB3 0.750 -104 L CG 26.820 -104 L CD1 24.280 -104 L HD1 -0.760 -104 L CD2 22.370 -104 L HD2 0.150 -104 L HG 0.630 -105 D H 9.120 -105 D N 127.930 -105 D CA 52.100 -105 D HA 4.640 -105 D CB 41.420 -105 D HB2 2.880 -105 D HB3 2.270 -106 V H 8.320 -106 V N 123.350 -106 V CA 65.710 -106 V HA 3.410 -106 V HB 1.860 -106 V CG1 21.580 -106 V HG1 0.730 -107 G H 8.450 -107 G N 109.450 -107 G CA 47.030 -107 G HA2 3.830 -107 G HA3 3.770 -108 Q H 7.340 -108 Q N 115.460 -108 Q CA 54.650 -108 Q HA 4.290 -108 Q CB 29.960 -108 Q HB2 1.360 -108 Q HB3 2.080 -108 Q CG 34.710 -108 Q HG2 2.270 -108 Q HG3 2.040 -108 Q NE2 112.010 -108 Q HE21 7.490 -108 Q HE22 6.580 -109 Q H 7.790 -109 Q N 118.170 -109 Q CA 56.860 -109 Q HA 3.630 -109 Q CB 26.510 -109 Q HB2 2.290 -109 Q HB3 2.240 -109 Q CG 34.700 -109 Q HG2 2.200 -109 Q HG3 2.330 -109 Q NE2 111.000 -109 Q HE21 7.480 -109 Q HE22 6.570 -110 R H 7.930 -110 R N 116.470 -110 R CA 54.370 -110 R HA 5.360 -110 R CB 35.660 -110 R HB2 1.580 -110 R HB3 1.680 -110 R CG 26.780 -110 R HG2 1.590 -110 R HG3 1.400 -110 R CD 43.610 -110 R HD2 2.590 -110 R HD3 2.790 -110 R NE 83.910 -110 R HE 7.310 -111 L H 9.170 -111 L N 126.210 -111 L CA 53.060 -111 L HA 4.930 -111 L CB 45.150 -111 L HB2 1.880 -111 L HB3 1.120 -111 L CG 27.750 -111 L CD1 22.400 -111 L HD1 0.840 -111 L CD2 25.300 -111 L HD2 0.760 -111 L HG 1.440 -112 N H 9.200 -112 N N 125.030 -112 N CA 52.760 -112 N HA 5.270 -112 N CB 40.410 -112 N HB2 2.710 -112 N HB3 2.510 -112 N ND2 113.610 -112 N HD21 7.030 -112 N HD22 7.450 -113 L H 9.490 -113 L N 126.670 -113 L CA 52.770 -113 L HA 5.270 -113 L CB 45.190 -113 L HB2 1.980 -113 L HB3 1.120 -113 L CG 27.120 -113 L CD1 25.860 -113 L HD1 0.560 -113 L CD2 23.660 -113 L HD2 0.700 -113 L HG 1.600 -114 T H 8.850 -114 T N 118.900 -114 T CA 61.290 -114 T HA 4.980 -114 T CB 70.470 -114 T HB 4.130 -114 T CG2 21.110 -114 T HG2 1.020 -115 I H 9.230 -115 I CA 57.500 -115 I HA 4.420 -115 I CB 42.610 -115 I HB 1.770 -115 I CG2 16.980 -115 I CG1 27.730 -115 I HG12 0.920 -115 I HG13 1.340 -115 I CD1 12.890 -115 I HD1 0.630 -115 I HG2 0.830 -116 P CA 63.520 -116 P HA 4.290 -116 P CB 32.520 -116 P HB2 1.860 -116 P HB3 2.450 -116 P CG 28.100 -116 P HG2 1.870 -116 P HG3 2.510 -116 P CD 52.070 -116 P HD2 3.360 -116 P HD3 3.560 -117 Q H 8.470 -117 Q N 122.180 -117 Q CA 58.760 -117 Q HA 3.620 -117 Q CB 28.380 -117 Q HB2 1.910 -117 Q HB3 1.970 -117 Q CG 33.470 -117 Q HG2 2.350 -117 Q NE2 112.630 -117 Q HE21 7.510 -117 Q HE22 6.830 -118 A H 8.310 -118 A N 119.200 -118 A CA 54.080 -118 A HA 3.840 -118 A CB 18.070 -118 A HB 0.800 -119 F H 7.540 -119 F N 113.730 -119 F CA 56.910 -119 F HA 4.770 -119 F CB 39.150 -119 F HB2 2.300 -119 F HB3 3.200 -119 F CD1 132.180 -119 F HD1 7.050 -119 F CE1 132.020 -119 F HE1 7.350 -119 F CZ 130.710 -119 F HZ 7.270 -120 M H 7.520 -120 M N 117.020 -120 M CA 52.780 -120 M HA 4.990 -120 M CB 31.000 -120 M HB3 2.020 -120 M CG 31.250 -120 M HG2 2.330 -120 M HG3 2.350 -120 M CE 15.770 -120 M HE 1.830 -121 S H 8.790 -121 S CA 59.070 -121 S HA 4.300 -121 S CB 63.810 -121 S HB3 3.690 -122 N CA 53.690 -122 N HA 4.600 -122 N CB 38.820 -122 N HB3 2.660 -123 R H 8.170 -123 R N 121.340 -123 R CA 55.900 -123 R HA 4.180 -123 R CB 30.910 -123 R HB2 1.620 -123 R HB3 1.740 -123 R CG 26.810 -123 R HG2 1.490 -123 R CD 43.890 -123 R HD2 2.910 -124 A H 8.250 -124 A N 125.790 -124 A CA 52.770 -124 A HA 4.180 -124 A CB 19.190 -124 A HB 1.270 -125 R H 7.820 -125 R HA 4.020 -125 R HB2 1.580 -125 R HB3 1.720 -125 R CG 27.110 -125 R HG2 1.470 -125 R CD 43.560 -125 R HD2 3.060 - -S2 -39 0.905408386203 L -45 0.858738082264 A -76 0.904254451738 T -77 0.841211505071 A - -pH -7.00 diff --git a/train_model/shifts/R193_bmr5226.tab b/train_model/shifts/R193_bmr5226.tab deleted file mode 100644 index 8204543..0000000 --- a/train_model/shifts/R193_bmr5226.tab +++ /dev/null @@ -1,1083 +0,0 @@ -DATA SEQUENCE SGTPTPSNVVLIGKKPVMNYVLAALTLLNQGVSEIVIKARGRAISKAVDTVEIVRNRFLPDKIEIKEIRVGSQVVTSQDGRQSRVSTIEIAIRKK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -3 S HA 4.540 -3 S HB2 3.890 -3 S HB3 3.890 -3 S CA 58.350 -3 S C 174.800 -3 S CB 63.800 -4 G H 8.410 -4 G HA2 4.000 -4 G HA3 4.000 -4 G N 110.690 -4 G CA 45.070 -4 G C 173.990 -5 T H 8.050 -5 T HA 4.610 -5 T HB 4.120 -5 T HG2 1.220 -5 T N 116.380 -5 T CA 59.560 -5 T C 173.040 -5 T CB 69.610 -5 T CG2 21.270 -6 P HA 4.480 -6 P HB2 1.880 -6 P HB3 2.270 -6 P HG2 1.990 -6 P HG3 1.990 -6 P HD2 3.840 -6 P HD3 3.700 -6 P N 139.150 -6 P CA 62.990 -6 P C 176.930 -6 P CB 32.010 -6 P CG 27.040 -6 P CD 51.020 -7 T H 8.260 -7 T HA 4.530 -7 T HB 4.100 -7 T HG2 1.250 -7 T N 117.590 -7 T CA 59.630 -7 T C 173.040 -7 T CB 69.550 -7 T CG2 21.400 -8 P HA 4.450 -8 P HB2 1.930 -8 P HB3 2.320 -8 P HG2 1.990 -8 P HG3 1.990 -8 P HD2 3.650 -8 P HD3 3.850 -8 P N 139.120 -8 P CA 62.900 -8 P C 177.060 -8 P CB 32.130 -8 P CG 27.260 -8 P CD 51.020 -9 S H 8.370 -9 S HA 4.460 -9 S HB2 3.960 -9 S HB3 3.850 -9 S N 115.240 -9 S CA 58.370 -9 S C 174.620 -9 S CB 63.580 -10 N H 8.230 -10 N HA 4.790 -10 N HB2 2.660 -10 N HB3 3.470 -10 N HD21 7.280 -10 N HD22 6.850 -10 N N 121.500 -10 N ND2 110.700 -10 N CA 52.510 -10 N C 173.200 -10 N CB 38.090 -11 V H 7.500 -11 V HA 4.880 -11 V HB 1.880 -11 V HG1 0.850 -11 V HG2 0.750 -11 V N 118.740 -11 V CA 60.630 -11 V C 176.200 -11 V CB 34.040 -11 V CG1 21.240 -11 V CG2 21.240 -12 V H 9.180 -12 V HA 4.100 -12 V HB 2.010 -12 V HG1 0.980 -12 V HG2 0.740 -12 V N 129.070 -12 V CA 61.450 -12 V C 173.650 -12 V CB 33.370 -12 V CG1 20.450 -12 V CG2 20.450 -13 L H 8.320 -13 L HA 4.640 -13 L HB2 1.380 -13 L HB3 1.600 -13 L HG 1.380 -13 L HD1 0.790 -13 L HD2 0.790 -13 L N 128.710 -13 L CA 53.430 -13 L C 176.460 -13 L CG 26.980 -13 L CD1 23.730 -13 L CD2 25.050 -14 I H 8.620 -14 I HA 2.640 -14 I HB 1.940 -14 I HG12 0.670 -14 I HG13 1.580 -14 I HG2 0.620 -14 I HD1 0.310 -14 I N 126.190 -14 I CA 59.230 -14 I C 175.140 -14 I CB 34.260 -14 I CG1 26.460 -14 I CG2 18.220 -14 I CD1 9.890 -15 G H 6.160 -15 G HA2 3.910 -15 G HA3 3.910 -15 G N 117.240 -15 G CA 45.590 -15 G C 174.690 -16 K H 8.700 -16 K HA 4.250 -16 K HB2 1.820 -16 K HB3 2.000 -16 K HG2 1.480 -16 K HG3 1.480 -16 K HD2 1.710 -16 K HD3 1.710 -16 K HE2 3.020 -16 K HE3 3.020 -16 K N 121.300 -16 K CA 57.290 -16 K C 177.340 -16 K CB 33.400 -16 K CG 24.820 -16 K CD 29.430 -16 K CE 41.990 -17 K H 7.980 -17 K HA 4.450 -17 K HB2 1.520 -17 K HB3 1.650 -17 K HE2 3.000 -17 K HE3 3.000 -17 K N 118.990 -17 K CA 55.950 -17 K C 173.320 -17 K CB 29.730 -17 K CE 42.130 -18 P HA 4.470 -18 P HB2 1.800 -18 P HB3 2.500 -18 P HG2 2.060 -18 P HG3 2.060 -18 P HD2 3.430 -18 P HD3 3.840 -18 P N 135.070 -18 P CA 63.350 -18 P C 177.800 -18 P CB 32.140 -18 P CG 28.090 -18 P CD 50.380 -19 V H 8.700 -19 V HA 3.940 -19 V HB 2.250 -19 V HG1 1.180 -19 V HG2 0.990 -19 V N 121.900 -19 V CA 66.550 -19 V C 177.250 -19 V CB 32.020 -19 V CG1 23.950 -19 V CG2 20.120 -20 M H 8.640 -20 M HA 4.460 -20 M HB2 2.090 -20 M HB3 2.020 -20 M HG2 2.700 -20 M HG3 2.770 -20 M N 117.610 -20 M CA 56.110 -20 M C 178.190 -20 M CB 29.550 -20 M CG 32.450 -21 N H 7.980 -21 N HA 4.090 -21 N HB2 2.120 -21 N HB3 2.230 -21 N HD21 7.070 -21 N HD22 6.740 -21 N N 116.600 -21 N ND2 112.410 -21 N CA 57.340 -21 N C 177.840 -21 N CB 38.210 -22 Y H 7.190 -22 Y HA 4.250 -22 Y HB2 2.920 -22 Y HB3 3.060 -22 Y HE1 7.070 -22 Y HE2 7.070 -22 Y N 119.640 -22 Y CA 60.520 -22 Y C 177.280 -22 Y CB 37.900 -22 Y CE1 119.920 -22 Y CE2 119.920 -23 V H 8.010 -23 V HA 3.360 -23 V HB 2.360 -23 V HG1 0.730 -23 V HG2 1.280 -23 V N 121.470 -23 V CA 66.200 -23 V C 177.740 -23 V CB 32.040 -23 V CG1 20.930 -23 V CG2 23.640 -24 L H 8.130 -24 L HA 3.900 -24 L HB2 1.500 -24 L HB3 1.720 -24 L HG 1.680 -24 L HD1 0.720 -24 L HD2 0.790 -24 L N 117.320 -24 L CA 57.760 -24 L C 180.300 -24 L CB 40.510 -24 L CG 27.190 -24 L CD1 22.620 -24 L CD2 24.270 -25 A H 7.520 -25 A HA 4.110 -25 A HB 1.610 -25 A N 123.150 -25 A CA 55.430 -25 A C 180.220 -25 A CB 17.980 -26 A H 8.130 -26 A HA 3.910 -26 A HB 1.350 -26 A N 120.140 -26 A CA 55.010 -26 A C 178.950 -26 A CB 17.390 -27 L H 8.580 -27 L HA 3.880 -27 L HB2 1.440 -27 L HB3 1.750 -27 L HG 0.760 -27 L HD1 0.470 -27 L HD2 0.470 -27 L N 116.740 -27 L CA 57.770 -27 L C 179.150 -27 L CB 41.380 -27 L CG 23.390 -27 L CD1 25.680 -27 L CD2 25.680 -28 T H 8.270 -28 T HA 3.890 -28 T HB 4.280 -28 T HG2 1.180 -28 T N 115.940 -28 T CA 67.040 -28 T C 176.430 -28 T CB 68.510 -28 T CG2 20.930 -29 L H 7.200 -29 L HA 4.040 -29 L HB2 1.230 -29 L HB3 1.990 -29 L HG 1.800 -29 L HD1 0.820 -29 L HD2 0.890 -29 L N 120.520 -29 L CA 58.100 -29 L C 179.290 -29 L CB 42.340 -29 L CG 27.010 -29 L CD1 25.780 -29 L CD2 22.950 -30 L H 8.050 -30 L HA 4.290 -30 L HB2 1.250 -30 L HB3 1.870 -30 L HG 1.790 -30 L HD1 0.620 -30 L HD2 0.760 -30 L N 118.520 -30 L CA 57.560 -30 L C 181.050 -30 L CB 41.790 -30 L CG 26.850 -30 L CD1 26.100 -30 L CD2 22.900 -31 N H 8.570 -31 N HA 4.650 -31 N HB2 2.910 -31 N HB3 2.910 -31 N HD21 7.450 -31 N HD22 6.700 -31 N N 118.050 -31 N ND2 110.780 -31 N CA 54.830 -31 N C 176.900 -32 Q H 7.770 -32 Q HA 4.460 -32 Q HB2 2.290 -32 Q HB3 2.290 -32 Q HG2 2.600 -32 Q HG3 2.540 -32 Q HE21 7.160 -32 Q HE22 6.660 -32 Q N 118.580 -32 Q NE2 109.990 -32 Q CA 55.950 -32 Q C 176.470 -32 Q CB 28.810 -32 Q CG 34.160 -33 G H 7.690 -33 G HA2 4.270 -33 G HA3 3.700 -33 G N 105.960 -33 G CA 45.490 -33 G C 174.570 -34 V H 7.450 -34 V HA 4.030 -34 V HB 1.890 -34 V HG1 0.880 -34 V HG2 0.940 -34 V N 121.620 -34 V CA 62.580 -34 V C 175.880 -34 V CB 30.980 -34 V CG1 20.970 -34 V CG2 22.370 -35 S H 8.270 -35 S HA 4.240 -35 S HB2 3.970 -35 S HB3 3.970 -35 S N 118.950 -35 S CA 60.520 -35 S C 173.430 -35 S CB 63.820 -36 E H 7.320 -36 E HA 5.290 -36 E HB2 1.890 -36 E HB3 1.890 -36 E HG2 2.080 -36 E HG3 2.080 -36 E N 118.720 -36 E CA 54.930 -36 E C 175.390 -36 E CB 32.760 -36 E CG 36.220 -37 I H 8.590 -37 I HA 4.990 -37 I HB 1.710 -37 I HG12 0.920 -37 I HG13 1.300 -37 I HG2 0.800 -37 I HD1 0.790 -37 I N 119.450 -37 I CA 58.730 -37 I C 173.900 -37 I CB 41.790 -37 I CG1 26.930 -37 I CG2 18.350 -37 I CD1 15.150 -38 V H 8.530 -38 V HA 4.830 -38 V HB 1.820 -38 V HG1 0.750 -38 V HG2 0.850 -38 V N 122.360 -38 V CA 60.840 -38 V C 174.310 -38 V CB 34.430 -38 V CG1 21.260 -38 V CG2 21.260 -39 I H 9.260 -39 I HA 4.820 -39 I HB 1.870 -39 I HG12 1.260 -39 I HG13 1.410 -39 I HG2 0.850 -39 I HD1 0.730 -39 I N 128.890 -39 I CA 59.530 -39 I C 175.290 -39 I CB 38.440 -39 I CG1 28.700 -39 I CG2 18.460 -39 I CD1 12.750 -40 K H 8.570 -40 K HA 5.360 -40 K HB2 1.780 -40 K HB3 1.500 -40 K HG2 1.130 -40 K HG3 1.340 -40 K HD2 1.520 -40 K HD3 1.520 -40 K HE2 2.730 -40 K HE3 2.730 -40 K N 126.250 -40 K CA 54.520 -40 K C 174.250 -40 K CB 37.130 -40 K CG 25.880 -40 K CD 29.940 -40 K CE 41.810 -41 A H 8.390 -41 A HA 4.660 -41 A HB 1.060 -41 A N 120.680 -41 A CA 50.680 -41 A C 174.700 -42 R H 8.420 -42 R HA 5.240 -42 R HB2 1.710 -42 R HB3 1.710 -42 R HG2 1.460 -42 R HG3 1.520 -42 R HD2 3.020 -42 R HD3 3.020 -42 R N 116.740 -42 R CA 53.590 -42 R C 176.780 -42 R CB 34.160 -42 R CG 26.510 -42 R CD 43.820 -43 G H 9.110 -43 G HA2 4.030 -43 G HA3 3.950 -43 G N 109.740 -43 G CA 46.360 -43 G C 175.880 -44 R H 8.960 -44 R HA 4.120 -44 R HB2 1.960 -44 R HB3 1.960 -44 R HG2 1.760 -44 R HG3 1.830 -44 R HD2 3.270 -44 R HD3 3.270 -44 R N 124.410 -44 R CA 58.320 -44 R C 178.200 -44 R CB 29.940 -44 R CG 27.750 -44 R CD 43.370 -45 A H 7.730 -45 A HA 4.250 -45 A HB 1.520 -45 A N 119.680 -45 A CA 53.130 -45 A C 177.610 -45 A CB 18.330 -46 I H 8.010 -46 I HA 3.250 -46 I HB 1.600 -46 I HG12 1.610 -46 I HG13 0.620 -46 I HG2 0.640 -46 I HD1 0.640 -46 I N 120.810 -46 I CA 66.300 -46 I C 177.950 -46 I CB 37.860 -46 I CG1 29.950 -46 I CG2 16.430 -46 I CD1 13.850 -47 S H 7.480 -47 S HA 3.930 -47 S HB2 3.740 -47 S HB3 3.740 -47 S N 112.590 -47 S CA 62.370 -47 S C 174.660 -47 S CB 62.340 -48 K H 6.740 -48 K HA 4.260 -48 K HB2 1.790 -48 K HB3 2.030 -48 K HG2 1.750 -48 K HG3 1.430 -48 K HD2 1.770 -48 K HD3 1.770 -48 K HE2 2.980 -48 K HE3 3.080 -48 K N 122.250 -48 K CA 58.270 -48 K C 179.730 -48 K CB 32.470 -48 K CG 24.900 -48 K CD 29.890 -48 K CE 41.580 -49 A H 8.030 -49 A HA 3.780 -49 A HB 1.270 -49 A N 124.340 -49 A CA 55.300 -49 A C 178.190 -49 A CB 18.350 -50 V H 7.270 -50 V HA 3.370 -50 V HB 2.110 -50 V HG1 0.910 -50 V HG2 1.050 -50 V N 116.910 -50 V CA 67.190 -50 V C 177.370 -50 V CB 30.570 -50 V CG1 22.600 -50 V CG2 22.600 -51 D H 8.280 -51 D HA 4.110 -51 D HB2 2.550 -51 D HB3 2.870 -51 D N 118.470 -51 D CA 57.850 -51 D C 177.360 -51 D CB 40.910 -52 T H 7.940 -52 T HA 3.570 -52 T HB 4.390 -52 T HG2 0.910 -52 T N 114.480 -52 T CA 67.500 -52 T C 175.850 -52 T CB 68.650 -52 T CG2 19.660 -53 V H 7.430 -53 V HA 3.300 -53 V HB 2.230 -53 V HG1 0.920 -53 V HG2 1.040 -53 V N 119.000 -53 V CA 67.090 -53 V C 177.030 -53 V CB 31.480 -53 V CG1 21.140 -53 V CG2 23.970 -54 E H 8.520 -54 E HA 3.900 -54 E HB2 1.880 -54 E HB3 2.020 -54 E HG2 2.310 -54 E HG3 2.110 -54 E N 118.970 -54 E CA 58.670 -54 E C 179.980 -54 E CB 30.550 -54 E CG 36.920 -55 I H 8.710 -55 I HA 3.740 -55 I HB 1.820 -55 I HG12 0.940 -55 I HG13 1.860 -55 I HG2 1.050 -55 I HD1 0.790 -55 I N 121.850 -55 I CA 65.940 -55 I C 179.530 -55 I CB 37.740 -55 I CG1 29.440 -55 I CG2 19.070 -55 I CD1 14.080 -56 V H 8.180 -56 V HA 3.560 -56 V HB 2.240 -56 V HG1 0.780 -56 V HG2 1.060 -56 V N 119.810 -56 V CA 68.120 -56 V C 177.660 -56 V CB 31.440 -56 V CG1 21.520 -56 V CG2 24.790 -57 R H 8.590 -57 R HA 3.910 -57 R HB2 1.700 -57 R HB3 1.920 -57 R HG2 1.650 -57 R HG3 1.650 -57 R HD2 3.110 -57 R HD3 2.940 -57 R N 115.830 -57 R CA 59.190 -57 R C 176.350 -57 R CB 30.980 -57 R CG 26.990 -57 R CD 44.180 -58 N H 7.750 -58 N HA 4.750 -58 N HB2 2.750 -58 N HB3 2.640 -58 N HD21 7.670 -58 N HD22 6.640 -58 N N 113.090 -58 N ND2 113.640 -58 N CA 54.930 -58 N C 175.780 -58 N CB 39.900 -59 R H 8.010 -59 R HA 4.260 -59 R HB2 1.660 -59 R HB3 1.780 -59 R HG2 1.310 -59 R HG3 1.150 -59 R HD2 2.980 -59 R HD3 2.890 -59 R N 117.020 -59 R CA 56.230 -59 R C 176.100 -59 R CB 30.480 -59 R CG 26.510 -59 R CD 42.790 -60 F H 7.180 -60 F HA 4.630 -60 F HB2 2.890 -60 F HB3 3.200 -60 F CA 59.240 -60 F C 175.430 -60 F CB 42.130 -61 L H 8.260 -61 L HA 4.700 -61 L HB2 1.570 -61 L HB3 1.570 -61 L HG 0.800 -61 L HD1 0.840 -61 L HD2 0.940 -61 L N 120.590 -61 L CA 53.120 -61 L C 174.140 -61 L CB 42.540 -61 L CG 24.210 -61 L CD1 26.740 -61 L CD2 23.330 -62 P HA 4.560 -62 P HB2 1.910 -62 P HB3 2.240 -62 P HG2 2.020 -62 P HG3 2.020 -62 P HD2 3.530 -62 P HD3 3.330 -62 P CA 64.390 -62 P C 177.750 -62 P CB 31.220 -62 P CG 27.640 -62 P CD 50.270 -63 D H 8.600 -63 D HA 4.470 -63 D HB2 2.840 -63 D HB3 2.840 -63 D N 115.850 -63 D CA 55.540 -63 D C 176.480 -63 D CB 40.350 -64 K H 7.810 -64 K HA 4.510 -64 K HB2 1.700 -64 K HB3 2.070 -64 K HG2 1.450 -64 K HG3 1.450 -64 K HD2 1.640 -64 K HD3 1.640 -64 K HE2 3.010 -64 K HE3 3.010 -64 K N 116.230 -64 K CA 55.910 -64 K C 175.880 -64 K CB 34.210 -64 K CG 24.770 -64 K CD 28.570 -64 K CE 42.070 -65 I H 7.760 -65 I HA 4.990 -65 I HB 1.920 -65 I HG12 1.330 -65 I HG13 1.110 -65 I HG2 0.680 -65 I HD1 0.450 -65 I N 116.690 -65 I CA 57.340 -65 I C 174.590 -65 I CB 39.390 -65 I CG1 26.720 -65 I CG2 18.140 -65 I CD1 10.920 -66 E H 9.100 -66 E HA 4.670 -66 E HB2 1.860 -66 E HB3 1.860 -66 E HG2 2.000 -66 E HG3 2.050 -66 E N 124.820 -66 E CA 53.790 -66 E C 175.370 -66 E CB 33.340 -66 E CG 35.480 -67 I H 8.860 -67 I HA 4.200 -67 I HB 1.930 -67 I HG12 0.860 -67 I HG13 1.490 -67 I HG2 0.780 -67 I HD1 0.720 -67 I N 124.320 -67 I CA 61.330 -67 I C 175.520 -67 I CB 36.570 -67 I CG1 27.660 -67 I CG2 17.610 -67 I CD1 12.690 -68 K H 8.960 -68 K HA 4.190 -68 K HB2 1.480 -68 K HB3 1.620 -68 K HG2 1.250 -68 K HG3 1.400 -68 K HD2 1.440 -68 K HD3 1.540 -68 K HE2 2.870 -68 K HE3 2.870 -68 K N 130.710 -68 K CA 57.350 -68 K C 176.320 -68 K CB 33.790 -68 K CG 24.320 -68 K CD 29.140 -68 K CE 41.530 -69 E H 7.510 -69 E HA 4.540 -69 E HB2 1.980 -69 E HB3 1.980 -69 E HG2 2.170 -69 E HG3 2.170 -69 E N 114.440 -69 E CA 55.920 -69 E C 173.670 -69 E CB 33.050 -69 E CG 35.850 -70 I H 8.390 -70 I HA 4.860 -70 I HB 1.610 -70 I HG12 0.890 -70 I HG13 1.500 -70 I HG2 0.740 -70 I HD1 0.840 -70 I N 122.950 -70 I CA 60.970 -70 I C 174.340 -70 I CB 40.320 -70 I CG1 28.040 -70 I CG2 17.620 -70 I CD1 14.420 -71 R H 9.020 -71 R HA 4.860 -71 R HB2 1.610 -71 R HB3 1.750 -71 R HG2 1.490 -71 R HG3 1.490 -71 R HD2 3.060 -71 R HD3 3.180 -71 R N 125.240 -71 R CA 54.340 -71 R C 176.350 -71 R CG 27.090 -71 R CD 43.330 -72 V H 8.750 -72 V HA 5.110 -72 V HB 2.210 -72 V HG1 0.830 -72 V HG2 0.870 -72 V N 118.940 -72 V CA 58.730 -72 V C 175.140 -72 V CB 34.130 -72 V CG1 18.720 -72 V CG2 22.290 -73 G H 7.860 -73 G HA2 4.200 -73 G HA3 3.680 -73 G N 110.440 -73 G CA 45.390 -73 G C 172.300 -74 S H 7.890 -74 S HA 5.480 -74 S HB2 3.730 -74 S HB3 3.590 -74 S N 112.220 -74 S CA 58.230 -74 S C 173.280 -74 S CB 67.300 -75 Q H 9.160 -75 Q HA 4.600 -75 Q HB2 1.730 -75 Q HB3 1.890 -75 Q HG2 2.180 -75 Q HG3 2.180 -75 Q HE21 7.360 -75 Q HE22 6.700 -75 Q N 121.380 -75 Q NE2 111.270 -75 Q CA 54.040 -75 Q C 174.310 -75 Q CB 32.430 -75 Q CG 33.610 -76 V H 8.540 -76 V HA 4.600 -76 V HB 1.880 -76 V HG1 0.850 -76 V HG2 0.780 -76 V N 123.730 -76 V CA 62.150 -76 V C 176.220 -76 V CB 32.120 -76 V CG1 21.170 -76 V CG2 21.170 -77 V H 8.840 -77 V HA 4.440 -77 V HB 2.000 -77 V HG1 0.760 -77 V HG2 0.800 -77 V N 126.240 -77 V CA 60.140 -77 V C 175.300 -77 V CB 34.600 -77 V CG1 19.800 -77 V CG2 21.120 -78 T H 8.500 -78 T HA 4.890 -78 T HB 3.950 -78 T HG2 1.190 -78 T N 120.810 -78 T CA 61.490 -78 T C 175.180 -78 T CB 69.450 -78 T CG2 21.250 -79 S H 8.860 -79 S HA 4.600 -79 S HB2 4.200 -79 S HB3 3.960 -79 S N 122.080 -79 S CA 57.400 -79 S C 176.410 -79 S CB 64.460 -80 Q H 8.900 -80 Q HA 4.090 -80 Q HB2 2.130 -80 Q HB3 2.130 -80 Q HG2 2.450 -80 Q HG3 2.450 -80 Q HE21 7.520 -80 Q HE22 6.820 -80 Q N 121.780 -80 Q NE2 112.190 -80 Q CA 58.670 -80 Q C 176.130 -80 Q CG 33.700 -81 D H 8.050 -81 D HA 4.530 -81 D HB2 2.620 -81 D HB3 2.950 -81 D N 115.410 -81 D CA 53.180 -81 D C 176.770 -81 D CB 39.890 -82 G H 8.010 -82 G HA2 4.200 -82 G HA3 3.540 -82 G N 107.730 -82 G CA 45.370 -82 G C 174.550 -83 R H 7.700 -83 R HA 4.330 -83 R HB2 1.800 -83 R HB3 1.800 -83 R HG2 1.530 -83 R HG3 1.530 -83 R HD2 3.170 -83 R HD3 3.170 -83 R N 120.440 -83 R CA 55.920 -83 R C 176.090 -83 R CB 30.590 -83 R CG 27.510 -83 R CD 43.190 -84 Q H 8.570 -84 Q HA 5.130 -84 Q HB2 1.810 -84 Q HB3 1.930 -84 Q HG2 2.330 -84 Q HG3 2.250 -84 Q HE21 7.340 -84 Q HE22 6.730 -84 Q N 121.920 -84 Q NE2 111.910 -84 Q CA 55.110 -84 Q C 176.200 -84 Q CB 30.900 -84 Q CG 34.260 -85 S H 8.800 -85 S HA 4.680 -85 S HB2 3.700 -85 S HB3 3.740 -85 S N 117.640 -85 S CA 57.240 -85 S C 172.240 -85 S CB 65.200 -86 R H 8.470 -86 R HA 5.010 -86 R HB2 1.690 -86 R HB3 1.690 -86 R HG2 1.400 -86 R HG3 1.520 -86 R HD2 3.010 -86 R HD3 3.140 -86 R N 123.050 -86 R CA 55.390 -86 R C 175.650 -86 R CB 31.330 -86 R CG 26.410 -86 R CD 42.080 -87 V H 9.040 -87 V HA 4.570 -87 V HB 1.960 -87 V HG1 0.940 -87 V HG2 0.940 -87 V N 124.820 -87 V CA 60.050 -87 V C 174.960 -87 V CB 35.220 -87 V CG1 20.810 -87 V CG2 20.810 -88 S H 9.170 -88 S HA 5.190 -88 S HB2 3.710 -88 S HB3 3.830 -88 S N 122.910 -88 S CA 59.230 -88 S C 173.550 -88 S CB 64.260 -89 T H 8.920 -89 T HA 5.010 -89 T HB 4.200 -89 T HG2 0.930 -89 T N 114.200 -89 T CA 59.930 -89 T C 172.610 -89 T CB 71.370 -89 T CG2 20.960 -90 I H 8.550 -90 I HA 5.180 -90 I HB 1.390 -90 I HG12 0.910 -90 I HG13 1.670 -90 I HG2 0.730 -90 I HD1 0.510 -90 I N 117.280 -90 I CA 59.860 -90 I C 172.480 -90 I CB 43.180 -90 I CG1 30.190 -90 I CG2 17.770 -90 I CD1 13.420 -91 E H 8.430 -91 E HA 5.110 -91 E HB2 1.800 -91 E HB3 1.800 -91 E HG2 2.190 -91 E HG3 1.970 -91 E N 124.830 -91 E CA 54.870 -91 E C 175.050 -91 E CB 32.960 -91 E CG 36.250 -92 I H 9.380 -92 I HA 4.710 -92 I HB 1.740 -92 I HG12 1.530 -92 I HG13 1.530 -92 I HG2 0.860 -92 I HD1 0.710 -92 I N 123.730 -92 I CA 60.530 -92 I C 173.960 -92 I CB 40.710 -92 I CG1 27.840 -92 I CG2 18.180 -92 I CD1 14.350 -93 A H 9.020 -93 A HA 5.470 -93 A HB 1.390 -93 A N 130.760 -93 A CA 50.380 -93 A C 177.140 -93 A CB 20.300 -94 I H 9.140 -94 I HA 5.250 -94 I HB 1.730 -94 I HG12 1.460 -94 I HG13 1.030 -94 I HG2 0.790 -94 I HD1 0.710 -94 I N 118.580 -94 I CA 58.730 -94 I C 173.680 -94 I CB 41.010 -94 I CG1 26.170 -94 I CG2 18.620 -94 I CD1 13.310 -95 R H 8.910 -95 R HA 5.410 -95 R HB2 1.770 -95 R HB3 1.770 -95 R HG2 1.520 -95 R HG3 1.520 -95 R HD2 3.160 -95 R HD3 3.100 -95 R N 119.990 -95 R CA 53.560 -95 R C 174.780 -95 R CB 35.110 -95 R CG 26.890 -95 R CD 43.740 -96 K H 8.600 -96 K HA 4.750 -96 K HB2 1.580 -96 K HB3 1.900 -96 K HG2 1.430 -96 K HG3 1.500 -96 K HD2 1.690 -96 K HD3 1.690 -96 K HE2 2.940 -96 K HE3 2.940 -96 K CG 25.060 -96 K CD 29.640 -96 K CE 41.980 -97 K H 8.190 -97 K HA 4.070 -97 K HB2 1.450 -97 K HB3 1.730 -97 K HG2 1.250 -97 K HG3 1.250 -97 K HD2 1.560 -97 K HD3 1.560 -97 K HE2 2.850 -97 K HE3 2.850 -97 K CG 24.980 -97 K CD 29.200 -97 K CE 41.720 - -S2 -5 0.538302542565 T -6 0.533617959392 P -27 0.891150956459 L -37 0.925840253486 I -42 0.905665938219 R -57 0.837065807711 R -65 0.929496975343 I -90 0.926486984484 I -92 0.90587357763 I - -pH -5.00 diff --git a/train_model/shifts/R194_bmr6019.tab b/train_model/shifts/R194_bmr6019.tab deleted file mode 100644 index 9e892b6..0000000 --- a/train_model/shifts/R194_bmr6019.tab +++ /dev/null @@ -1,878 +0,0 @@ -DATA SEQUENCE SSGTPTPSNVVLIGKKPVMNYVLAALTLLNQGVSEIVIKARGRAISKAVDTVEIVRNRFLADKIEIKEIRVGSQVVTSQDGRQSRVSTIEIAIRKK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -2 S CA 58.810 -2 S CB 64.090 -3 S N 117.210 -3 S H 8.350 -3 S HA 4.670 -3 S CA 58.370 -4 G N 110.910 -4 G H 8.400 -4 G CA 45.070 -5 T H 8.030 -5 T HA 4.610 -5 T HB 4.130 -5 T HG2 1.270 -5 T CA 59.590 -5 T CB 70.120 -5 T CG2 21.610 -6 P HA 4.500 -6 P HB2 2.290 -6 P HB3 1.910 -6 P HD2 3.860 -6 P HD3 3.730 -6 P CA 63.030 -6 P CB 31.960 -6 P CG 27.130 -6 P CD 50.940 -7 T H 8.250 -7 T HA 4.550 -7 T HB 4.120 -7 T HG2 1.280 -7 T CA 59.770 -7 T CB 69.930 -7 T CG2 21.290 -8 P HA 4.480 -8 P HB2 1.950 -8 P HB3 2.340 -8 P HD2 3.670 -8 P HD3 3.870 -8 P CA 62.990 -8 P CB 32.050 -8 P CG 27.160 -8 P CD 50.910 -9 S N 115.470 -9 S H 8.360 -9 S HA 4.470 -9 S HB2 3.970 -9 S HB3 3.880 -9 S CA 58.410 -9 S CB 63.510 -10 N N 121.670 -10 N H 8.230 -10 N HA 4.820 -10 N HB2 3.490 -10 N HB3 2.690 -10 N CA 52.430 -10 N CB 37.900 -11 V N 118.960 -11 V H 7.500 -11 V HA 4.910 -11 V HB 1.890 -11 V HG1 0.780 -11 V HG2 0.880 -11 V CA 60.630 -11 V CB 34.040 -11 V CG1 21.190 -12 V N 129.340 -12 V H 9.160 -12 V HA 4.110 -12 V HB 2.050 -12 V HG1 0.780 -12 V HG2 1.020 -12 V CA 61.550 -12 V CB 33.090 -12 V CG1 20.440 -13 L N 128.970 -13 L H 8.310 -13 L HA 4.670 -13 L HB2 1.410 -13 L HB3 1.630 -13 L HG 1.420 -13 L HD2 0.820 -13 L CA 53.300 -13 L CB 42.110 -13 L CG 26.880 -13 L CD1 23.770 -13 L CD2 24.820 -14 I N 126.430 -14 I H 8.600 -14 I HA 2.680 -14 I HB 1.960 -14 I HG2 0.660 -14 I HD1 0.350 -14 I CA 59.240 -14 I CG1 26.810 -14 I CG2 18.120 -14 I CD1 9.860 -15 G H 6.170 -15 G HA2 4.550 -15 G HA3 3.770 -15 G CA 45.590 -16 K HA 4.250 -16 K HB2 1.850 -16 K HB3 2.040 -16 K CA 57.310 -16 K CB 33.350 -16 K CG 24.800 -16 K CD 29.180 -16 K CE 41.850 -17 K H 7.990 -17 K HA 4.470 -17 K HB2 1.680 -17 K HB3 1.550 -17 K CA 56.040 -17 K CB 29.050 -17 K CE 41.880 -18 P HA 4.510 -18 P HB2 1.840 -18 P HB3 2.510 -18 P HG2 2.020 -18 P HG3 2.130 -18 P HD2 3.470 -18 P HD3 3.870 -18 P CA 63.290 -18 P CB 32.040 -18 P CG 28.150 -18 P CD 50.350 -19 V N 122.170 -19 V H 8.700 -19 V HA 3.950 -19 V HB 2.280 -19 V HG2 1.020 -19 V CA 66.590 -19 V CB 32.070 -19 V CG1 20.030 -19 V CG2 23.800 -20 M N 117.800 -20 M H 8.630 -20 M HA 4.490 -20 M HB2 2.120 -20 M HB3 2.050 -20 M HG2 2.810 -20 M HG3 2.720 -20 M CA 56.200 -20 M CB 29.420 -20 M CG 32.340 -21 N N 116.910 -21 N H 7.980 -21 N HA 4.110 -21 N HB2 2.260 -21 N HB3 2.150 -21 N CA 57.300 -21 N CB 38.210 -22 Y N 119.900 -22 Y H 7.190 -22 Y HA 4.250 -22 Y HB2 3.120 -22 Y HB3 2.940 -22 Y HD1 7.110 -22 Y HE1 7.090 -22 Y CA 60.450 -22 Y CB 37.950 -23 V N 121.650 -23 V H 8.010 -23 V HA 3.400 -23 V HB 2.410 -23 V HG1 0.800 -23 V HG2 1.320 -23 V CA 66.220 -23 V CB 32.040 -23 V CG1 20.880 -23 V CG2 23.560 -24 L N 117.630 -24 L H 8.150 -24 L HA 3.930 -24 L HB2 1.530 -24 L HB3 1.750 -24 L HG 1.740 -24 L HD1 0.780 -24 L HD2 0.840 -24 L CA 57.870 -24 L CB 40.530 -24 L CG 27.120 -24 L CD1 22.510 -24 L CD2 24.300 -25 A N 123.410 -25 A H 7.530 -25 A HA 4.140 -25 A HB 1.640 -25 A CA 55.360 -25 A CB 17.870 -26 A N 120.370 -26 A H 8.120 -26 A HA 3.920 -26 A HB 1.380 -26 A CA 55.160 -26 A CB 17.540 -27 L N 116.950 -27 L H 8.590 -27 L HA 3.910 -27 L HB2 1.820 -27 L HB3 1.490 -27 L HG 0.800 -27 L HD2 0.540 -27 L CA 57.920 -27 L CB 41.530 -27 L CG 23.280 -27 L CD1 25.580 -28 T N 116.150 -28 T H 8.270 -28 T HA 3.900 -28 T HB 4.310 -28 T HG2 1.210 -28 T CA 67.040 -28 T CB 68.380 -28 T CG2 20.930 -29 L N 120.770 -29 L H 7.220 -29 L HA 4.040 -29 L HB2 1.260 -29 L HB3 2.040 -29 L HG 1.820 -29 L HD1 0.840 -29 L HD2 0.920 -29 L CA 58.110 -29 L CB 42.540 -29 L CG 26.900 -29 L CD1 25.800 -29 L CD2 22.980 -30 L N 118.710 -30 L H 8.010 -30 L HA 4.290 -30 L HB2 1.250 -30 L HB3 1.870 -30 L HG 1.780 -30 L HD1 0.610 -30 L HD2 0.770 -30 L CA 57.590 -30 L CB 41.810 -30 L CG 26.790 -30 L CD1 25.860 -30 L CD2 22.980 -31 N N 118.330 -31 N H 8.560 -31 N HA 4.660 -31 N HB2 2.920 -31 N HB3 2.970 -31 N CA 54.740 -31 N CB 38.200 -32 Q N 118.800 -32 Q H 7.770 -32 Q HA 4.470 -32 Q HG2 2.620 -32 Q HG3 2.570 -32 Q CA 55.810 -32 Q CG 34.130 -33 G N 106.170 -33 G H 7.680 -33 G HA2 4.290 -33 G HA3 3.700 -33 G CA 45.460 -34 V N 121.850 -34 V H 7.440 -34 V HA 4.030 -34 V HB 1.920 -34 V HG1 0.910 -34 V HG2 0.970 -34 V CA 62.620 -34 V CB 30.970 -34 V CG1 20.950 -34 V CG2 22.250 -35 S N 119.150 -35 S H 8.270 -35 S HA 4.260 -35 S CA 60.490 -35 S CB 63.860 -36 E N 119.020 -36 E H 7.300 -36 E HA 5.330 -36 E HG2 2.110 -36 E HG3 1.920 -36 E CA 54.940 -36 E CB 32.520 -36 E CG 36.360 -37 I N 119.650 -37 I H 8.600 -37 I HA 5.010 -37 I HB 1.730 -37 I HG12 0.950 -37 I HG13 1.330 -37 I HG2 0.830 -37 I HD1 0.810 -37 I CA 58.770 -37 I CB 41.870 -37 I CG1 26.830 -37 I CG2 18.330 -37 I CD1 15.040 -38 V N 122.600 -38 V H 8.510 -38 V HA 4.870 -38 V HB 1.850 -38 V HG1 0.780 -38 V HG2 0.850 -38 V CA 60.720 -38 V CB 34.400 -38 V CG1 21.430 -39 I N 129.130 -39 I H 9.250 -39 I HA 4.830 -39 I HB 1.880 -39 I HG12 1.290 -39 I HG13 1.440 -39 I HG2 0.890 -39 I HD1 0.770 -39 I CA 59.420 -39 I CB 38.430 -39 I CG1 28.690 -39 I CG2 18.390 -39 I CD1 12.720 -40 K N 126.560 -40 K H 8.560 -40 K HA 5.380 -40 K HB2 1.510 -40 K HB3 1.800 -40 K HG2 1.170 -40 K HG3 1.370 -40 K CA 54.570 -40 K CB 37.150 -40 K CG 25.870 -40 K CD 29.470 -40 K CE 41.810 -41 A N 120.960 -41 A H 8.390 -41 A HA 4.680 -41 A HB 1.090 -41 A CA 50.660 -41 A CB 25.680 -42 R N 116.960 -42 R H 8.420 -42 R HA 5.270 -42 R HG2 1.490 -42 R HG3 1.550 -42 R CA 53.610 -42 R CG 26.320 -42 R CD 43.810 -43 G N 109.990 -43 G H 9.100 -43 G HA2 4.070 -43 G HA3 3.980 -43 G CA 46.250 -44 R N 124.670 -44 R H 8.980 -44 R HA 4.140 -44 R HG2 1.790 -44 R HG3 1.860 -44 R CA 58.430 -44 R CB 29.730 -44 R CG 27.350 -44 R CD 43.330 -45 A N 119.930 -45 A H 7.730 -45 A HA 4.270 -45 A HB 1.550 -45 A CA 53.050 -45 A CB 18.170 -46 I N 121.020 -46 I H 8.010 -46 I HA 3.290 -46 I HB 1.640 -46 I HG12 1.620 -46 I HG13 0.680 -46 I HG2 0.680 -46 I HD1 0.680 -46 I CA 66.310 -46 I CB 37.750 -46 I CG1 29.980 -46 I CG2 16.330 -46 I CD1 13.700 -47 S N 112.860 -47 S H 7.480 -47 S HA 3.780 -47 S CA 62.310 -47 S CB 62.320 -48 K N 122.500 -48 K H 6.740 -48 K HA 4.280 -48 K HB2 1.820 -48 K HB3 2.050 -48 K HG2 1.770 -48 K HG3 1.470 -48 K HE2 3.110 -48 K HE3 3.000 -48 K CA 58.370 -48 K CB 32.310 -48 K CG 24.830 -48 K CD 29.670 -48 K CE 41.570 -49 A N 124.580 -49 A H 8.040 -49 A HA 3.810 -49 A HB 1.300 -49 A CA 55.180 -49 A CB 18.160 -50 V N 117.170 -50 V H 7.290 -50 V HA 3.390 -50 V HB 2.130 -50 V HG1 0.940 -50 V HG2 1.080 -50 V CA 67.220 -50 V CB 30.540 -50 V CG1 22.690 -50 V CG2 22.550 -51 D N 118.660 -51 D H 8.260 -51 D HA 4.140 -51 D HB2 2.880 -51 D HB3 2.570 -51 D CA 57.900 -51 D CB 41.040 -52 T N 114.640 -52 T H 7.950 -52 T HA 3.590 -52 T HB 4.410 -52 T HG2 0.960 -52 T CA 67.670 -52 T CB 68.380 -52 T CG2 19.610 -53 V N 119.230 -53 V H 7.450 -53 V HA 3.350 -53 V HB 2.250 -53 V HG1 1.060 -53 V HG2 0.960 -53 V CA 66.930 -53 V CB 31.490 -53 V CG1 24.050 -53 V CG2 20.970 -54 E N 119.310 -54 E H 8.490 -54 E HA 3.940 -54 E HG2 2.320 -54 E HG3 2.130 -54 E CA 58.600 -54 E CB 30.480 -54 E CG 36.970 -55 I N 122.110 -55 I H 8.690 -55 I HA 3.750 -55 I HB 1.860 -55 I HG12 0.940 -55 I HG13 1.880 -55 I HG2 1.050 -55 I HD1 0.820 -55 I CA 65.850 -55 I CB 37.670 -55 I CG1 29.450 -55 I CG2 18.870 -55 I CD1 13.900 -56 V N 119.980 -56 V H 8.200 -56 V HA 3.570 -56 V HB 2.280 -56 V HG1 0.810 -56 V HG2 1.120 -56 V CA 67.950 -56 V CB 31.480 -56 V CG1 21.450 -56 V CG2 24.850 -57 R N 116.370 -57 R H 8.590 -57 R HA 3.940 -57 R HB2 1.770 -57 R HB3 1.930 -57 R HD2 3.150 -57 R HD3 2.990 -57 R CA 59.280 -57 R CB 31.020 -57 R CG 26.850 -57 R CD 44.140 -58 N N 113.900 -58 N ND2 113.890 -58 N H 7.760 -58 N HA 4.740 -58 N HB2 2.680 -58 N HB3 2.790 -58 N HD21 7.690 -58 N HD22 6.640 -58 N CA 55.020 -58 N CB 39.790 -59 R N 117.360 -59 R H 8.050 -59 R HA 4.310 -59 R HB2 1.660 -59 R HB3 1.790 -59 R HG2 1.410 -59 R HG3 1.310 -59 R HD2 2.970 -59 R HD3 3.030 -59 R CA 56.230 -59 R CB 30.500 -59 R CG 26.370 -59 R CD 42.660 -60 F N 116.620 -60 F H 7.260 -60 F HA 4.670 -60 F HB2 2.910 -60 F HB3 3.210 -60 F HZ 7.200 -60 F HD1 7.320 -60 F HE1 7.190 -60 F CA 58.810 -60 F CB 41.780 -60 F CZ 129.150 -61 L N 121.160 -61 L H 8.080 -61 L HA 4.490 -61 L HB2 1.550 -61 L HB3 1.660 -61 L HD1 0.870 -61 L HD2 0.920 -61 L CA 54.370 -61 L CB 42.610 -61 L CD1 26.140 -61 L CD2 22.990 -62 A N 123.860 -62 A H 7.960 -62 A HA 4.230 -62 A HB 1.370 -62 A CA 54.210 -62 A CB 18.160 -63 D N 115.530 -63 D H 8.420 -63 D HA 4.530 -63 D HB2 2.800 -63 D HB3 2.850 -63 D CA 55.160 -63 D CB 40.540 -64 K N 116.920 -64 K H 8.020 -64 K HA 4.500 -64 K HB2 1.770 -64 K HB3 2.060 -64 K HG2 1.520 -64 K HG3 1.420 -64 K CA 56.040 -64 K CB 33.550 -64 K CG 24.710 -64 K CD 28.460 -64 K CE 42.090 -65 I N 116.470 -65 I H 7.720 -65 I HA 5.010 -65 I HB 1.860 -65 I HG12 1.210 -65 I HG13 1.280 -65 I HG2 0.730 -65 I HD1 0.490 -65 I CA 57.500 -65 I CB 39.900 -65 I CG1 26.790 -65 I CG2 18.150 -65 I CD1 11.650 -66 E N 124.180 -66 E H 9.040 -66 E HA 4.680 -66 E HB2 1.870 -66 E HB3 1.910 -66 E HG2 2.030 -66 E HG3 2.080 -66 E CA 53.750 -66 E CB 33.260 -66 E CG 35.540 -67 I N 124.210 -67 I H 8.840 -67 I HA 4.220 -67 I HB 1.950 -67 I HG12 0.930 -67 I HG13 1.520 -67 I HG2 0.800 -67 I HD1 0.760 -67 I CA 61.330 -67 I CB 36.640 -67 I CG1 27.740 -67 I CG2 17.650 -67 I CD1 12.750 -68 K N 131.010 -68 K H 8.980 -68 K HA 4.200 -68 K HB2 1.490 -68 K HB3 1.580 -68 K HG2 1.290 -68 K HG3 1.430 -68 K HD2 1.590 -68 K HD3 1.460 -68 K CA 57.360 -68 K CB 33.880 -68 K CG 24.340 -68 K CD 29.100 -68 K CE 41.560 -69 E N 114.740 -69 E H 7.510 -69 E HA 4.550 -69 E HG2 2.190 -69 E HG3 2.090 -69 E CA 56.010 -69 E CB 32.900 -69 E CG 36.070 -70 I N 123.240 -70 I H 8.390 -70 I HA 4.860 -70 I HB 1.650 -70 I HG12 0.910 -70 I HG2 0.780 -70 I HD1 0.880 -70 I CA 60.900 -70 I CB 40.230 -70 I CG1 27.930 -70 I CG2 17.610 -70 I CD1 14.540 -71 R N 125.450 -71 R H 9.020 -71 R HA 4.860 -71 R HB2 1.650 -71 R HB3 1.770 -71 R HG2 1.540 -71 R HG3 1.490 -71 R HD2 3.080 -71 R HD3 3.210 -71 R CA 54.300 -71 R CB 33.510 -71 R CG 26.670 -71 R CD 43.300 -72 V N 119.240 -72 V H 8.740 -72 V HA 5.120 -72 V HB 2.230 -72 V HG1 0.860 -72 V HG2 0.900 -72 V CA 58.780 -72 V CG1 18.690 -72 V CG2 22.220 -73 G N 110.740 -73 G H 7.860 -73 G HA2 4.220 -73 G HA3 3.560 -73 G CA 45.390 -74 S N 112.540 -74 S H 7.880 -74 S HA 5.490 -74 S HB2 3.760 -74 S HB3 3.600 -74 S CA 58.380 -74 S CB 67.310 -75 Q N 121.600 -75 Q H 9.160 -75 Q HA 4.600 -75 Q HB2 1.760 -75 Q HB3 1.910 -75 Q HG3 2.210 -75 Q CA 54.000 -75 Q CB 32.300 -75 Q CG 33.600 -76 V N 123.960 -76 V H 8.530 -76 V HA 4.620 -76 V HB 1.900 -76 V HG1 0.810 -76 V HG2 0.880 -76 V CA 62.180 -76 V CB 32.230 -76 V CG1 21.170 -77 V N 126.500 -77 V H 8.830 -77 V HA 4.450 -77 V HB 2.030 -77 V HG1 0.790 -77 V HG2 0.820 -77 V CA 60.200 -77 V CB 34.480 -77 V CG1 19.780 -77 V CG2 21.050 -78 T N 121.050 -78 T H 8.490 -78 T HA 4.900 -78 T HB 3.970 -78 T HG2 1.220 -78 T CA 61.550 -78 T CB 69.650 -78 T CG2 21.260 -79 S N 122.340 -79 S H 8.860 -79 S HA 4.620 -79 S HB2 4.220 -79 S HB3 3.970 -79 S CA 57.470 -79 S CB 64.390 -80 Q N 121.990 -80 Q H 8.900 -80 Q HA 4.110 -80 Q HE21 7.510 -80 Q HE22 6.810 -80 Q CA 58.600 -80 Q CB 28.250 -80 Q CG 33.750 -81 D N 115.720 -81 D H 8.050 -81 D HA 4.550 -81 D HB2 2.640 -81 D HB3 2.970 -81 D CA 53.190 -82 G N 108.030 -82 G H 8.000 -82 G HA2 4.210 -82 G HA3 3.560 -82 G CA 45.370 -83 R N 120.710 -83 R H 7.700 -83 R HA 4.350 -83 R HB2 1.800 -83 R HB3 1.840 -83 R HD3 3.200 -83 R CA 56.020 -83 R CB 30.700 -83 R CG 26.890 -83 R CD 43.150 -84 Q N 122.160 -84 Q H 8.550 -84 Q HA 5.140 -84 Q HB2 1.840 -84 Q HB3 1.980 -84 Q HG2 2.360 -84 Q HG3 2.280 -84 Q HE21 7.350 -84 Q HE22 6.690 -84 Q CA 55.050 -84 Q CB 30.480 -84 Q CG 34.140 -85 S N 117.960 -85 S H 8.800 -85 S HA 4.700 -85 S HB2 3.760 -85 S HB3 3.710 -85 S CA 57.080 -85 S CB 65.250 -86 R N 123.350 -86 R H 8.470 -86 R HA 5.030 -86 R HG2 1.450 -86 R HG3 1.540 -86 R HD2 3.170 -86 R HD3 3.040 -86 R CA 55.340 -86 R CB 31.240 -86 R CG 26.370 -86 R CD 42.080 -87 V N 125.140 -87 V H 9.030 -87 V HA 4.590 -87 V HB 1.980 -87 V HG2 0.970 -87 V CA 59.980 -87 V CB 35.150 -87 V CG1 20.880 -88 S N 123.250 -88 S H 9.170 -88 S HA 5.200 -88 S HB2 3.730 -88 S HB3 3.850 -88 S CA 59.030 -88 S CB 64.250 -89 T N 114.470 -89 T H 8.930 -89 T HA 5.030 -89 T HB 4.210 -89 T HG2 0.960 -89 T CA 60.030 -89 T CB 71.350 -89 T CG2 20.950 -90 I N 117.500 -90 I H 8.540 -90 I HA 5.200 -90 I HB 1.430 -90 I HG12 0.980 -90 I HG13 1.680 -90 I HG2 0.770 -90 I HD1 0.550 -90 I CA 59.900 -90 I CB 43.130 -90 I CG1 30.230 -90 I CG2 17.820 -90 I CD1 13.460 -91 E N 125.080 -91 E H 8.430 -91 E HA 5.130 -91 E HG2 2.210 -91 E HG3 1.990 -91 E CA 54.910 -91 E CB 32.790 -91 E CG 36.360 -92 I N 123.940 -92 I H 9.380 -92 I HA 4.710 -92 I HB 1.770 -92 I HG2 0.900 -92 I HD1 0.740 -92 I CA 60.490 -92 I CB 40.540 -92 I CG1 27.620 -92 I CG2 18.340 -92 I CD1 14.300 -93 A N 131.000 -93 A H 9.010 -93 A HA 5.470 -93 A HB 1.420 -93 A CA 50.430 -93 A CB 20.370 -94 I N 119.400 -94 I H 9.150 -94 I HA 5.210 -94 I HB 1.750 -94 I HG12 1.060 -94 I HG13 1.500 -94 I HG2 0.820 -94 I HD1 0.730 -94 I CA 58.820 -94 I CB 41.030 -94 I CG1 26.120 -94 I CG2 18.600 -94 I CD1 13.390 -95 R N 120.540 -95 R H 8.910 -95 R HA 5.450 -95 R HD2 3.120 -95 R HD3 3.190 -95 R CA 53.520 -95 R CB 35.080 -95 R CG 26.370 -95 R CD 43.680 -96 K N 124.290 -96 K H 8.570 -96 K HA 4.740 -96 K HB2 1.640 -96 K HB3 1.930 -96 K HG2 1.430 -96 K HG3 1.500 -96 K HD2 1.730 -96 K HD3 1.640 -96 K CA 56.020 -96 K CB 33.790 -96 K CG 25.040 -96 K CD 29.460 -96 K CE 41.890 -97 K H 8.190 -97 K HA 4.070 -97 K HB2 1.550 -97 K HB3 1.780 -97 K HG2 1.290 -97 K HD2 1.600 -97 K HE2 2.910 -97 K CG 25.010 -97 K CD 28.890 -97 K CE 41.500 - -S2 -2 0.127080429152 S -11 0.914921847125 V -16 0.847174004205 K -25 0.830975265774 A -29 0.858420534115 L -76 0.705920825407 V -96 0.729923821457 K - -pH -5.00 diff --git a/train_model/shifts/R195_bmr5286.tab b/train_model/shifts/R195_bmr5286.tab deleted file mode 100644 index 75b70ca..0000000 --- a/train_model/shifts/R195_bmr5286.tab +++ /dev/null @@ -1,720 +0,0 @@ -DATA SEQUENCE DQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -2 D C 175.320 -2 D CA 54.620 -2 D CB 41.170 -3 Q H 8.370 -3 Q C 175.450 -3 Q CA 55.410 -3 Q CB 29.830 -3 Q N 118.950 -4 L H 8.320 -4 L C 177.320 -4 L CA 54.070 -4 L CB 43.530 -4 L N 121.950 -5 T H 8.770 -5 T C 175.270 -5 T CA 60.190 -5 T CB 71.040 -5 T N 112.090 -6 E H 9.070 -6 E C 179.310 -6 E CA 59.950 -6 E CB 29.040 -6 E N 119.730 -7 E H 8.750 -7 E C 179.260 -7 E CA 59.860 -7 E CB 28.830 -7 E N 118.600 -8 Q H 7.750 -8 Q C 177.170 -8 Q CA 58.470 -8 Q CB 28.720 -8 Q N 120.360 -9 I H 8.350 -9 I C 177.610 -9 I CA 66.520 -9 I CB 37.870 -9 I N 118.470 -10 A H 7.980 -10 A C 180.590 -10 A CA 55.200 -10 A CB 17.820 -10 A N 120.080 -11 E H 7.850 -11 E C 180.720 -11 E CA 59.280 -11 E CB 29.260 -11 E N 119.500 -12 F H 9.050 -12 F C 178.490 -12 F CA 57.470 -12 F CB 36.180 -12 F N 121.080 -13 K H 9.350 -13 K C 179.020 -13 K CA 59.860 -13 K CB 31.530 -13 K N 124.270 -14 E H 7.860 -14 E C 179.980 -14 E CA 59.290 -14 E CB 28.940 -14 E N 118.730 -15 A H 8.100 -15 A C 178.280 -15 A CA 55.410 -15 A CB 17.830 -15 A N 121.830 -16 F H 8.820 -16 F C 177.560 -16 F CA 61.880 -16 F CB 39.580 -16 F N 118.690 -17 S H 8.210 -17 S C 174.250 -17 S CA 61.320 -17 S CB 63.030 -17 S N 112.450 -18 L H 7.320 -18 L C 177.280 -18 L CA 57.240 -18 L CB 41.490 -18 L N 118.970 -19 F H 7.170 -19 F C 176.320 -19 F CA 59.510 -19 F CB 41.380 -19 F N 113.250 -20 D H 7.800 -20 D C 176.850 -20 D CA 52.140 -20 D CB 39.210 -20 D N 116.570 -21 K H 7.700 -21 K C 178.070 -21 K CA 58.040 -21 K CB 32.670 -21 K N 123.250 -22 D H 8.080 -22 D C 177.470 -22 D CA 52.600 -22 D N 113.290 -23 G H 7.740 -23 G C 175.020 -23 G CA 47.060 -23 G N 108.690 -24 D H 8.530 -24 D C 177.170 -24 D CA 53.500 -24 D N 120.300 -25 G H 10.620 -25 G C 173.680 -25 G CA 45.230 -25 G N 112.110 -26 T H 8.240 -26 T C 173.070 -26 T CA 59.390 -26 T CB 72.640 -26 T N 111.200 -27 I H 9.920 -27 I C 175.950 -27 I CA 60.750 -27 I CB 39.900 -27 I N 125.680 -28 T H 8.540 -28 T C 176.540 -28 T CA 59.280 -28 T CB 72.400 -28 T N 115.900 -29 T H 9.320 -29 T C 177.180 -29 T CA 66.060 -29 T CB 67.540 -29 T N 111.510 -30 K H 7.600 -30 K C 179.790 -30 K CA 58.950 -30 K CB 32.430 -30 K N 120.400 -31 E H 7.800 -31 E C 179.130 -31 E CA 59.280 -31 E CB 29.490 -31 E N 121.420 -32 L H 8.780 -32 L C 178.720 -32 L CA 58.140 -32 L N 119.690 -33 G H 8.910 -33 G C 174.880 -33 G CA 48.170 -33 G N 105.080 -34 T H 8.110 -34 T C 176.660 -34 T CA 66.970 -34 T CB 68.570 -34 T N 117.430 -35 V H 7.520 -35 V C 178.110 -35 V CA 66.420 -35 V CB 31.200 -35 V N 121.210 -36 M H 8.470 -36 M C 178.260 -36 M CA 60.990 -36 M CB 31.870 -36 M N 116.780 -37 R H 8.660 -37 R C 181.140 -37 R CA 58.930 -37 R CB 30.080 -37 R N 118.030 -38 S H 8.100 -38 S C 174.380 -38 S CA 61.770 -38 S CB 62.680 -38 S N 118.370 -39 L H 7.370 -39 L C 176.990 -39 L CA 53.850 -39 L N 118.280 -40 G H 7.830 -40 G C 174.200 -40 G CA 45.690 -40 G N 105.980 -41 Q H 8.050 -41 Q C 173.920 -41 Q CA 54.050 -41 Q CB 30.280 -41 Q N 117.850 -42 N H 8.650 -42 N C 173.910 -42 N CA 51.020 -42 N CB 39.030 -43 P C 177.190 -43 P CA 62.110 -43 P CB 32.150 -44 T H 8.810 -44 T C 175.020 -44 T CA 60.290 -44 T CB 70.930 -44 T N 111.980 -45 E H 8.850 -45 E C 178.670 -45 E CA 59.730 -45 E CB 28.820 -45 E N 120.030 -46 A H 8.300 -46 A C 180.110 -46 A CA 54.860 -46 A CB 18.070 -46 A N 120.040 -47 E H 7.710 -47 E C 179.170 -47 E CA 59.050 -47 E CB 29.740 -47 E N 117.780 -48 L H 8.220 -48 L C 178.530 -48 L CA 58.000 -48 L CB 42.740 -48 L N 118.800 -49 Q H 8.170 -49 Q C 178.190 -49 Q CA 58.490 -49 Q CB 28.240 -49 Q N 117.200 -50 D H 8.090 -50 D C 178.770 -50 D CA 57.350 -50 D CB 40.260 -50 D N 119.610 -51 M H 8.210 -51 M C 177.880 -51 M CA 59.730 -51 M CB 33.900 -51 M N 118.340 -52 I H 7.900 -52 I C 177.920 -52 I CA 64.700 -52 I CB 36.850 -52 I N 116.550 -53 N H 8.520 -53 N C 176.810 -53 N CA 55.860 -53 N CB 38.120 -53 N N 117.000 -54 E H 7.400 -54 E C 177.040 -54 E CA 57.900 -54 E CB 29.820 -54 E N 114.940 -55 V H 7.270 -55 V C 175.220 -55 V CA 61.080 -55 V CB 33.120 -55 V N 111.790 -56 D H 7.800 -56 D C 175.550 -56 D CA 53.500 -56 D CB 40.930 -56 D N 120.430 -57 A H 8.140 -57 A C 178.550 -57 A CA 54.070 -57 A CB 19.770 -57 A N 130.360 -58 D H 8.310 -58 D C 177.740 -58 D CA 52.610 -58 D N 113.500 -59 G H 7.660 -59 G C 174.850 -59 G CA 47.060 -59 G N 108.010 -60 N H 8.240 -60 N C 176.630 -60 N CA 52.480 -60 N N 118.160 -61 G H 10.560 -61 G C 173.120 -61 G CA 45.460 -61 G N 112.370 -62 T H 7.690 -62 T C 173.260 -62 T CA 59.160 -62 T CB 72.190 -62 T N 107.690 -63 I H 8.750 -63 I C 175.450 -63 I CA 59.850 -63 I CB 39.910 -63 I N 122.330 -64 D H 9.180 -64 D C 175.970 -64 D CA 52.020 -64 D CB 42.070 -64 D N 128.140 -65 F H 9.070 -65 F C 173.810 -65 F CA 62.570 -65 F CB 35.730 -66 P C 179.820 -66 P CA 66.790 -66 P CB 30.580 -67 E H 8.440 -67 E C 179.510 -67 E CA 58.730 -67 E CB 29.400 -67 E N 117.220 -68 F H 8.870 -68 F C 176.770 -68 F CA 61.330 -68 F CB 40.590 -68 F N 123.740 -69 L H 9.010 -69 L C 178.860 -69 L CA 57.800 -69 L CB 41.150 -69 L N 119.120 -70 T H 8.030 -70 T C 176.100 -70 T CA 66.640 -70 T CB 68.330 -70 T N 115.980 -71 M H 7.600 -71 M C 178.010 -71 M CA 58.840 -71 M CB 31.310 -71 M N 120.970 -72 M H 8.120 -72 M C 178.500 -72 M CA 55.940 -72 M CB 30.380 -72 M N 117.700 -73 A H 8.550 -73 A C 180.080 -73 A CA 54.860 -73 A CB 17.940 -73 A N 121.840 -74 R H 7.840 -74 R C 178.570 -74 R CA 58.710 -74 R CB 29.850 -74 R N 117.550 -75 K H 8.170 -75 K C 178.150 -75 K CA 58.820 -75 K CB 31.190 -75 K N 119.920 -76 M H 7.760 -76 M C 177.230 -76 M CA 57.580 -76 M CB 32.670 -76 M N 116.000 -77 K H 7.430 -77 K C 177.110 -77 K CA 57.170 -77 K CB 32.650 -77 K N 116.500 -78 D H 7.810 -78 D C 176.240 -78 D CA 54.540 -78 D CB 41.830 -78 D N 117.530 -79 T H 7.950 -79 T C 173.550 -79 T CA 62.350 -79 T CB 70.140 -79 T N 114.120 -80 D H 8.690 -80 D C 176.370 -80 D CA 53.400 -80 D CB 41.050 -80 D N 125.100 -81 S H 8.620 -81 S C 175.910 -81 S CA 61.070 -81 S CB 63.000 -81 S N 120.100 -82 E H 8.480 -82 E C 178.580 -82 E CA 59.710 -82 E CB 28.940 -82 E N 121.080 -83 E H 7.990 -83 E C 178.430 -83 E CA 59.060 -83 E CB 29.500 -83 E N 118.600 -84 E H 7.980 -84 E C 179.130 -84 E CA 59.840 -84 E CB 30.520 -84 E N 117.580 -85 I H 8.380 -85 I C 177.590 -85 I CA 66.170 -85 I CB 37.760 -85 I N 120.180 -86 R H 8.440 -86 R C 179.240 -86 R CA 60.170 -86 R CB 30.050 -86 R N 121.030 -87 E H 8.450 -87 E C 179.140 -87 E CA 58.940 -87 E CB 28.610 -87 E N 116.880 -88 A H 8.340 -88 A C 178.800 -88 A CA 55.300 -88 A CB 19.420 -88 A N 121.460 -89 F H 8.660 -89 F C 176.470 -89 F CA 62.550 -89 F CB 39.010 -89 F N 117.670 -90 R H 7.660 -90 R C 177.690 -90 R CA 58.490 -90 R CB 30.170 -90 R N 114.380 -91 V H 7.520 -91 V C 176.800 -91 V CA 65.490 -91 V CB 31.310 -91 V N 117.450 -92 F H 7.310 -92 F C 176.660 -92 F CA 59.640 -92 F CB 40.600 -92 F N 115.060 -93 D H 8.060 -93 D C 177.180 -93 D CA 52.020 -93 D CB 38.550 -93 D N 115.780 -94 K H 7.630 -94 K C 178.080 -94 K CA 58.830 -94 K CB 32.550 -94 K N 124.870 -95 D H 8.350 -95 D C 177.600 -95 D CA 52.940 -95 D N 113.430 -96 G H 7.890 -96 G C 174.970 -96 G CA 46.940 -96 G N 108.670 -97 N H 8.450 -97 N C 175.870 -97 N CA 52.590 -97 N N 119.140 -98 G H 10.710 -98 G C 172.600 -98 G CA 44.790 -98 G N 112.040 -99 Y H 7.750 -99 Y C 174.700 -99 Y CA 56.000 -99 Y CB 42.740 -99 Y N 115.510 -100 I H 10.260 -100 I C 175.370 -100 I CA 61.100 -100 I CB 39.240 -100 I N 126.630 -101 S H 9.080 -101 S C 175.740 -101 S CA 55.550 -101 S CB 66.640 -101 S N 123.310 -102 A H 9.410 -102 A C 179.130 -102 A CA 55.790 -102 A CB 17.840 -102 A N 122.430 -103 A H 8.310 -103 A C 181.270 -103 A CA 55.080 -103 A CB 18.290 -103 A N 117.820 -104 E H 7.990 -104 E C 179.180 -104 E CA 59.250 -104 E CB 28.820 -104 E N 119.760 -105 L H 8.570 -105 L C 178.070 -105 L CA 57.820 -105 L CB 42.060 -105 L N 120.590 -106 R H 8.820 -106 R C 178.620 -106 R CA 59.930 -106 R CB 30.190 -106 R N 117.560 -107 H H 8.060 -107 H C 177.000 -107 H CA 59.890 -107 H CB 30.180 -107 H N 119.000 -108 V H 7.980 -108 V C 177.590 -108 V CA 66.430 -108 V CB 31.860 -108 V N 118.170 -109 M H 8.270 -109 M C 178.850 -109 M CA 56.800 -109 M CB 29.380 -109 M N 114.660 -110 T H 8.450 -110 T C 178.510 -110 T CA 66.310 -110 T CB 68.440 -110 T N 115.050 -111 N H 8.120 -111 N C 176.900 -111 N CA 55.740 -111 N CB 37.200 -111 N N 122.900 -112 L H 7.860 -112 L C 176.290 -112 L CA 55.530 -112 L N 117.600 -113 G H 7.790 -113 G C 174.000 -113 G CA 45.010 -113 G N 105.430 -114 E H 8.000 -114 E C 174.710 -114 E CA 54.620 -114 E CB 30.160 -114 E N 120.300 -115 K H 8.490 -115 K C 175.360 -115 K CA 55.420 -115 K CB 31.520 -115 K N 123.870 -116 L H 8.060 -116 L C 178.070 -116 L CA 53.840 -116 L CB 44.210 -116 L N 124.200 -117 T H 9.270 -117 T C 175.400 -117 T CA 60.530 -117 T CB 70.940 -117 T N 113.970 -118 D H 8.960 -118 D C 178.520 -118 D CA 57.810 -118 D CB 39.460 -118 D N 120.430 -119 E H 8.690 -119 E C 178.940 -119 E CA 59.730 -119 E CB 28.930 -119 E N 118.670 -120 E H 7.790 -120 E C 179.840 -120 E CA 59.150 -120 E CB 30.740 -120 E N 119.890 -121 V H 8.090 -121 V C 177.280 -121 V CA 66.770 -121 V CB 31.300 -121 V N 120.600 -122 D H 8.100 -122 D C 178.840 -122 D CA 57.470 -122 D CB 40.460 -122 D N 119.110 -123 E H 8.260 -123 E C 178.820 -123 E CA 59.260 -123 E CB 29.500 -123 E N 118.860 -124 M H 7.900 -124 M C 179.790 -124 M CA 60.860 -124 M CB 33.130 -124 M N 118.010 -125 I H 8.210 -125 I C 177.460 -125 I CA 63.340 -125 I CB 35.720 -125 I N 119.750 -126 R H 8.730 -126 R C 178.440 -126 R CA 59.600 -126 R CB 30.290 -126 R N 117.830 -127 E H 7.960 -127 E C 176.390 -127 E CA 58.350 -127 E CB 29.840 -127 E N 115.780 -128 A H 7.130 -128 A C 177.500 -128 A CA 51.250 -128 A CB 21.790 -128 A N 115.890 -129 D H 8.120 -129 D C 175.560 -129 D CA 54.390 -129 D CB 40.700 -129 D N 117.240 -130 I H 8.330 -130 I C 177.650 -130 I CA 63.240 -130 I CB 38.670 -130 I N 127.210 -131 D H 8.410 -131 D C 178.070 -131 D CA 53.850 -131 D N 116.090 -132 G H 7.690 -132 G C 175.160 -132 G CA 47.270 -132 G N 107.890 -133 D H 8.430 -133 D C 177.410 -133 D CA 53.500 -133 D N 120.160 -134 G H 10.280 -134 G C 172.620 -134 G CA 45.780 -134 G N 111.850 -135 Q H 8.060 -135 Q C 174.880 -135 Q CA 53.140 -135 Q CB 32.330 -135 Q N 114.480 -136 V H 9.180 -136 V C 175.720 -136 V CA 61.630 -136 V CB 33.800 -136 V N 124.760 -137 N H 9.660 -137 N C 174.580 -137 N CA 50.890 -137 N CB 38.420 -137 N N 128.560 -138 Y H 8.340 -138 Y C 175.970 -138 Y CA 62.210 -138 Y CB 38.320 -138 Y N 117.940 -139 E H 8.130 -139 E C 180.010 -139 E CA 60.050 -139 E CB 28.690 -139 E N 117.810 -140 E H 8.780 -140 E C 179.180 -140 E CA 58.480 -140 E CB 29.260 -140 E N 119.220 -141 F H 8.550 -141 F C 176.380 -141 F CA 61.870 -141 F CB 40.030 -141 F N 123.280 -142 V H 8.740 -142 V C 179.260 -142 V CA 66.760 -142 V CB 31.330 -142 V N 118.420 -143 Q H 7.880 -143 Q C 177.640 -143 Q CA 58.830 -143 Q CB 27.910 -143 Q N 118.580 -144 M H 7.450 -144 M C 177.170 -144 M CA 57.130 -144 M CB 30.970 -144 M N 116.510 -145 M H 7.560 -145 M C 177.210 -145 M CA 54.880 -145 M CB 30.990 -145 M N 112.580 -146 T H 7.550 -146 T C 174.050 -146 T CA 61.770 -146 T CB 70.360 -146 T N 108.310 -147 A H 7.630 -147 A C 176.750 -147 A CA 52.600 -147 A CB 19.080 -147 A N 126.320 -148 K H 8.030 - -S2 -6 0.93180506544 E -28 0.889323325043 T -71 0.91056028354 M -82 0.903386791465 E -83 0.898181227713 E -102 0.902212727934 A -119 0.923547068471 E -139 0.941895873373 E -144 0.851504105676 M - -pH -6.50 diff --git a/train_model/shifts/R196_bmr6541.tab b/train_model/shifts/R196_bmr6541.tab deleted file mode 100644 index 1d2cd7b..0000000 --- a/train_model/shifts/R196_bmr6541.tab +++ /dev/null @@ -1,1530 +0,0 @@ -DATA SEQUENCE ADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 A H 8.420 -1 A HA 4.140 -1 A HB 1.300 -1 A C 177.520 -1 A CA 53.300 -1 A CB 18.560 -1 A N 122.580 -2 D H 8.000 -2 D HA 4.500 -2 D HB2 2.630 -2 D C 176.140 -2 D CA 55.000 -2 D CB 40.700 -2 D N 116.660 -3 Q H 7.900 -3 Q HA 4.350 -3 Q HB2 1.940 -3 Q HG2 2.310 -3 Q HE21 7.420 -3 Q HE22 6.740 -3 Q C 175.600 -3 Q CA 55.550 -3 Q CB 29.370 -3 Q CG 33.610 -3 Q N 117.420 -3 Q NE2 112.270 -4 L H 7.810 -4 L HA 4.650 -4 L HB3 1.480 -4 L HG 1.720 -4 L HD1 0.880 -4 L C 177.420 -4 L CA 54.400 -4 L CB 43.210 -4 L CG 26.590 -4 L CD1 26.330 -4 L N 121.070 -5 T H 8.640 -5 T HA 4.460 -5 T HB 4.750 -5 T HG2 1.280 -5 T C 175.450 -5 T CA 60.580 -5 T CB 71.230 -5 T CG2 21.410 -5 T N 112.100 -6 E H 8.960 -6 E HA 3.960 -6 E HB2 2.020 -6 E HG2 2.290 -6 E C 179.330 -6 E CA 60.110 -6 E CB 28.970 -6 E CG 36.280 -6 E N 119.850 -7 E H 8.630 -7 E HA 4.050 -7 E HB2 2.000 -7 E HG2 2.310 -7 E C 179.000 -7 E CA 59.950 -7 E CB 28.810 -7 E CG 36.520 -7 E N 118.710 -8 Q H 7.680 -8 Q HA 3.850 -8 Q HB2 2.340 -8 Q HG2 2.260 -8 Q HE21 7.390 -8 Q HE22 6.700 -8 Q C 178.230 -8 Q CA 58.630 -8 Q CB 29.030 -8 Q CG 34.650 -8 Q N 119.420 -8 Q NE2 111.230 -9 I H 8.360 -9 I HA 3.700 -9 I HB 1.940 -9 I HG12 1.060 -9 I HG2 1.060 -9 I HD1 0.810 -9 I C 177.660 -9 I CA 66.190 -9 I CB 37.590 -9 I CG1 29.700 -9 I CG2 16.950 -9 I CD1 12.350 -9 I N 118.900 -10 A H 7.960 -10 A HA 4.100 -10 A HB 1.490 -10 A C 180.870 -10 A CA 55.470 -10 A CB 17.500 -10 A N 120.600 -11 E H 7.750 -11 E HA 4.130 -11 E HB2 1.990 -11 E HG2 2.130 -11 E C 180.330 -11 E CA 59.350 -11 E CB 28.830 -11 E CG 35.710 -11 E N 118.850 -12 F H 8.530 -12 F HA 5.000 -12 F HB3 3.410 -12 F HE1 7.230 -12 F HE2 7.230 -12 F C 178.630 -12 F CA 59.370 -12 F CB 37.600 -12 F CE1 131.270 -12 F N 119.380 -13 K H 9.150 -13 K HA 4.010 -13 K HB3 1.890 -13 K HG3 1.190 -13 K HD3 1.200 -13 K HE2 2.530 -13 K C 179.240 -13 K CA 60.230 -13 K CB 31.590 -13 K CG 25.070 -13 K CD 28.370 -13 K CE 41.560 -13 K N 122.830 -14 E H 7.770 -14 E HA 4.120 -14 E HB2 2.210 -14 E HG2 2.260 -14 E C 179.340 -14 E CA 59.410 -14 E CB 28.860 -14 E CG 35.810 -14 E N 119.740 -15 A H 7.970 -15 A HA 4.260 -15 A HB 1.920 -15 A C 178.930 -15 A CA 55.290 -15 A CB 17.690 -15 A N 121.810 -16 F H 8.770 -16 F HA 3.210 -16 F HB3 3.150 -16 F HE1 7.000 -16 F HE2 7.000 -16 F C 177.240 -16 F CA 62.040 -16 F CB 39.240 -16 F CE1 130.950 -16 F N 118.690 -17 S H 7.890 -17 S HA 4.120 -17 S HB2 4.010 -17 S C 174.880 -17 S CA 61.500 -17 S CB 63.110 -17 S N 111.970 -18 L H 7.420 -18 L HA 3.980 -18 L HB3 1.560 -18 L HG 1.440 -18 L HD1 0.780 -18 L C 177.850 -18 L CA 57.220 -18 L CB 41.170 -18 L CG 26.340 -18 L CD1 23.840 -18 L N 120.310 -19 F H 7.270 -19 F HA 4.220 -19 F HB3 2.620 -19 F HE1 7.350 -19 F HE2 7.350 -19 F C 176.600 -19 F CA 59.390 -19 F CB 40.660 -19 F CE1 130.950 -19 F N 114.340 -20 D H 7.790 -20 D HA 4.530 -20 D HB2 1.480 -20 D C 177.070 -20 D CA 52.450 -20 D CB 38.710 -20 D N 116.930 -21 K H 7.650 -21 K HA 3.950 -21 K HB3 1.830 -21 K HG3 1.510 -21 K HD3 1.670 -21 K HE2 2.950 -21 K C 178.050 -21 K CA 58.480 -21 K CB 32.260 -21 K CG 24.030 -21 K CD 27.870 -21 K CE 41.860 -21 K N 123.770 -22 D H 8.040 -22 D HA 4.570 -22 D HB2 3.030 -22 D C 177.600 -22 D CA 52.890 -22 D CB 39.430 -22 D N 113.310 -23 G H 7.640 -23 G HA3 3.860 -23 G C 175.040 -23 G CA 47.120 -23 G N 108.480 -24 D H 8.360 -24 D HA 4.490 -24 D HB2 3.020 -24 D C 177.380 -24 D CA 53.820 -24 D CB 40.260 -24 D N 120.010 -25 G H 10.570 -25 G HA3 4.330 -25 G C 173.600 -25 G CA 45.370 -25 G N 112.510 -26 T H 8.110 -26 T HA 5.270 -26 T HB 3.830 -26 T HG2 0.990 -26 T C 172.840 -26 T CA 59.960 -26 T CB 72.660 -26 T CG2 21.180 -26 T N 112.270 -27 I H 9.750 -27 I HA 4.950 -27 I HB 1.760 -27 I HG12 0.250 -27 I HG2 0.830 -27 I HD1 0.190 -27 I C 176.000 -27 I CA 60.570 -27 I CB 39.490 -27 I CG1 26.510 -27 I CG2 17.200 -27 I CD1 14.720 -27 I N 126.470 -28 T H 8.460 -28 T HA 4.810 -28 T HB 4.780 -28 T HG2 1.260 -28 T C 176.520 -28 T CA 59.730 -28 T CB 72.440 -28 T CG2 21.520 -28 T N 115.940 -29 T H 9.060 -29 T HA 3.770 -29 T HB 4.180 -29 T HG2 1.230 -29 T C 177.110 -29 T CA 66.590 -29 T CB 67.990 -29 T CG2 22.890 -29 T N 112.200 -30 K H 7.630 -30 K HA 4.110 -30 K HB3 1.760 -30 K HG3 1.460 -30 K HD3 1.630 -30 K HE2 2.950 -30 K C 179.780 -30 K CA 59.220 -30 K CB 32.120 -30 K CG 24.460 -30 K CD 28.610 -30 K CE 41.860 -30 K N 120.070 -31 E H 7.630 -31 E HA 4.030 -31 E HB2 2.360 -31 E HG2 2.290 -31 E C 178.990 -31 E CA 59.430 -31 E CB 29.580 -31 E CG 37.990 -31 E N 120.900 -32 L H 8.660 -32 L HA 4.080 -32 L HB3 1.810 -32 L HG 1.560 -32 L HD1 0.810 -32 L C 178.880 -32 L CA 58.170 -32 L CB 42.360 -32 L CG 26.180 -32 L CD1 23.210 -32 L N 119.930 -33 G H 8.590 -33 G HA3 3.950 -33 G C 175.140 -33 G CA 48.150 -33 G N 104.550 -34 T H 7.870 -34 T HA 3.920 -34 T HB 4.300 -34 T HG2 1.230 -34 T C 176.980 -34 T CA 67.010 -34 T CB 68.780 -34 T CG2 21.170 -34 T N 117.330 -35 V H 7.610 -35 V HA 3.480 -35 V HB 1.930 -35 V HG2 0.620 -35 V C 179.040 -35 V CA 66.380 -35 V CB 31.110 -35 V CG2 22.310 -35 V N 121.530 -36 M H 8.400 -36 M HA 4.080 -36 M HB2 1.990 -36 M HG2 2.580 -36 M HE 1.940 -36 M C 179.010 -36 M CA 59.170 -36 M CB 31.210 -36 M CG 32.550 -36 M CE 17.030 -36 M N 117.660 -37 R H 8.440 -37 R HA 4.780 -37 R HB3 1.860 -37 R HG3 1.860 -37 R HD2 3.110 -37 R C 181.070 -37 R CA 59.150 -37 R CB 29.780 -37 R CG 28.770 -37 R CD 43.310 -37 R N 118.300 -38 S H 7.890 -38 S HA 4.380 -38 S HB2 4.090 -38 S C 174.630 -38 S CA 61.650 -38 S CB 62.670 -38 S N 118.050 -39 L H 7.350 -39 L HA 4.470 -39 L HB3 1.760 -39 L HG 1.760 -39 L HD1 0.780 -39 L C 177.380 -39 L CA 54.600 -39 L CB 41.650 -39 L CG 25.840 -39 L CD1 24.950 -39 L N 119.820 -40 G H 7.830 -40 G HA3 4.230 -40 G C 174.310 -40 G CA 45.480 -40 G N 106.010 -41 Q H 7.790 -41 Q HA 4.460 -41 Q HB2 1.620 -41 Q HG2 2.210 -41 Q HE21 7.280 -41 Q HE22 6.680 -41 Q C 174.060 -41 Q CA 54.610 -41 Q CB 30.330 -41 Q CG 33.660 -41 Q N 117.830 -41 Q NE2 111.090 -42 N H 8.640 -42 N HA 5.160 -42 N HB2 2.490 -42 N HD21 7.470 -42 N HD22 6.670 -42 N C 169.200 -42 N CA 51.310 -42 N CB 39.100 -42 N N 115.700 -42 N ND2 112.030 -43 P HA 4.730 -43 P HB2 1.890 -43 P HG2 1.900 -43 P HD3 3.270 -43 P C 177.660 -43 P CA 62.490 -43 P CB 31.610 -43 P CG 27.120 -43 P CD 49.640 -44 T H 8.670 -44 T HA 4.430 -44 T HB 4.690 -44 T HG2 1.320 -44 T C 175.130 -44 T CA 60.600 -44 T CB 71.200 -44 T CG2 21.480 -44 T N 112.270 -45 E H 8.760 -45 E HA 3.960 -45 E HB2 2.010 -45 E HG2 2.290 -45 E C 178.880 -45 E CA 60.120 -45 E CB 28.780 -45 E CG 36.010 -45 E N 120.010 -46 A H 8.200 -46 A HA 4.080 -46 A HB 1.350 -46 A C 180.140 -46 A CA 55.040 -46 A CB 17.810 -46 A N 119.970 -47 E H 7.650 -47 E HA 4.010 -47 E HB2 2.280 -47 E HG2 2.260 -47 E C 180.000 -47 E CA 59.120 -47 E CB 29.540 -47 E CG 37.090 -47 E N 118.170 -48 L H 8.110 -48 L HA 4.060 -48 L HB3 1.240 -48 L HG 1.720 -48 L HD1 0.810 -48 L C 178.420 -48 L CA 57.930 -48 L CB 42.020 -48 L CG 26.510 -48 L CD1 25.200 -48 L N 119.720 -49 Q H 8.150 -49 Q HA 3.820 -49 Q HB2 2.170 -49 Q HG2 2.390 -49 Q HE21 7.430 -49 Q HE22 6.820 -49 Q C 178.410 -49 Q CA 58.640 -49 Q CB 27.930 -49 Q CG 33.870 -49 Q N 117.560 -49 Q NE2 112.720 -50 D H 8.040 -50 D HA 4.400 -50 D HB2 2.760 -50 D C 178.490 -50 D CA 57.620 -50 D CB 40.210 -50 D N 119.330 -51 M H 7.830 -51 M HA 4.020 -51 M HB2 2.250 -51 M HG2 2.490 -51 M HE 2.000 -51 M C 178.780 -51 M CA 59.420 -51 M CB 33.050 -51 M CG 32.190 -51 M CE 16.650 -51 M N 118.610 -52 I H 7.680 -52 I HA 3.490 -52 I HB 1.900 -52 I HG12 0.970 -52 I HG2 0.640 -52 I HD1 0.680 -52 I C 177.660 -52 I CA 64.920 -52 I CB 37.150 -52 I CG1 28.580 -52 I CG2 15.610 -52 I CD1 12.370 -52 I N 117.510 -53 N H 8.520 -53 N HA 4.370 -53 N HB2 2.960 -53 N HD21 7.770 -53 N HD22 6.880 -53 N C 177.320 -53 N CA 56.010 -53 N CB 37.940 -53 N N 117.070 -53 N ND2 111.680 -54 E H 7.560 -54 E HA 4.020 -54 E HB2 2.100 -54 E HG2 2.230 -54 E C 177.490 -54 E CA 58.920 -54 E CB 30.110 -54 E CG 35.990 -54 E N 115.740 -55 V H 7.190 -55 V HA 4.450 -55 V HB 2.340 -55 V HG2 0.850 -55 V C 175.690 -55 V CA 60.820 -55 V CB 32.460 -55 V CG2 18.850 -55 V N 107.910 -56 D H 7.650 -56 D HA 4.620 -56 D HB2 2.530 -56 D C 176.160 -56 D CA 53.870 -56 D CB 39.950 -56 D N 121.160 -57 A H 8.450 -57 A HA 4.180 -57 A HB 1.480 -57 A C 178.540 -57 A CA 54.280 -57 A CB 19.100 -57 A N 131.090 -58 D H 8.120 -58 D HA 4.620 -58 D HB2 3.000 -58 D C 177.750 -58 D CA 52.730 -58 D CB 39.620 -58 D N 113.150 -59 G H 7.530 -59 G HA3 3.870 -59 G C 174.850 -59 G CA 47.120 -59 G N 107.610 -60 N H 8.040 -60 N HA 4.620 -60 N HB2 3.270 -60 N HD21 7.680 -60 N HD22 6.960 -60 N C 176.760 -60 N CA 52.660 -60 N CB 37.540 -60 N N 117.740 -60 N ND2 115.190 -61 G H 10.540 -61 G HA3 4.170 -61 G C 173.170 -61 G CA 45.600 -61 G N 112.700 -62 T H 7.650 -62 T HA 4.740 -62 T HB 3.980 -62 T HG2 1.060 -62 T C 173.120 -62 T CA 59.610 -62 T CB 71.960 -62 T CG2 21.930 -62 T N 108.440 -63 I H 8.890 -63 I HA 5.160 -63 I HB 2.030 -63 I HG12 0.950 -63 I HG2 1.160 -63 I HD1 0.740 -63 I C 175.450 -63 I CA 60.100 -63 I CB 39.550 -63 I CG1 26.960 -63 I CG2 17.860 -63 I CD1 13.000 -63 I N 123.270 -64 D H 8.790 -64 D HA 5.340 -64 D HB2 3.070 -64 D C 176.270 -64 D CA 52.250 -64 D CB 42.020 -64 D N 127.550 -65 F H 8.880 -65 F HA 4.000 -65 F HB3 2.790 -65 F HE1 7.180 -65 F HE2 7.180 -65 F C 170.800 -65 F CA 63.660 -65 F CB 35.670 -65 F CE1 130.520 -65 F N 118.070 -66 P HA 3.850 -66 P HB2 1.870 -66 P HG2 2.150 -66 P HD3 3.720 -66 P C 179.950 -66 P CA 66.700 -66 P CB 30.380 -66 P CG 28.080 -66 P CD 48.850 -67 E H 7.900 -67 E HA 4.090 -67 E HB2 2.550 -67 E HG2 2.450 -67 E C 178.700 -67 E CA 58.800 -67 E CB 29.300 -67 E CG 36.700 -67 E N 116.950 -68 F H 8.820 -68 F HA 3.940 -68 F HB3 3.470 -68 F HE1 7.110 -68 F HE2 7.110 -68 F C 176.960 -68 F CA 61.290 -68 F CB 39.690 -68 F CE1 131.400 -68 F N 122.910 -69 L H 8.330 -69 L HA 3.330 -69 L HB3 1.090 -69 L HG 0.980 -69 L HD1 0.540 -69 L C 178.940 -69 L CA 58.010 -69 L CB 40.690 -69 L CG 25.360 -69 L CD1 24.890 -69 L N 118.260 -70 T H 7.460 -70 T HA 3.730 -70 T HB 4.310 -70 T HG2 1.150 -70 T C 175.840 -70 T CA 66.630 -70 T CB 68.410 -70 T CG2 21.690 -70 T N 114.500 -71 M H 7.750 -71 M HA 3.740 -71 M HB2 1.920 -71 M HG2 2.070 -71 M HE 1.710 -71 M C 178.030 -71 M CA 59.020 -71 M CB 33.200 -71 M CG 31.120 -71 M CE 16.900 -71 M N 120.950 -72 M H 8.010 -72 M HA 3.980 -72 M HB2 1.080 -72 M HG2 1.290 -72 M HE 1.650 -72 M C 178.410 -72 M CA 55.850 -72 M CB 30.840 -72 M CG 31.810 -72 M CE 17.170 -72 M N 115.880 -73 A H 8.170 -73 A HA 4.060 -73 A HB 1.340 -73 A C 179.500 -73 A CA 54.510 -73 A CB 17.840 -73 A N 121.570 -74 R H 7.560 -74 R HA 4.060 -74 R HB3 1.840 -74 R HG3 1.710 -74 R HD2 3.040 -74 R C 177.620 -74 R CA 58.180 -74 R CB 29.920 -74 R CG 27.020 -74 R CD 43.400 -74 R N 115.820 -75 K H 7.610 -75 K HA 4.200 -75 K HB3 1.850 -75 K HG3 1.440 -75 K HD3 1.590 -75 K HE2 2.880 -75 K C 177.500 -75 K CA 57.220 -75 K CB 32.180 -75 K CG 24.290 -75 K CD 28.420 -75 K CE 41.780 -75 K N 117.920 -76 M H 7.800 -76 M HA 4.330 -76 M HB2 2.060 -76 M HG2 2.570 -76 M HE 2.050 -76 M C 176.330 -76 M CA 56.610 -76 M CB 32.750 -76 M CG 31.790 -76 M CE 16.680 -76 M N 117.850 -77 K H 7.820 -77 K HA 4.300 -77 K HB3 1.840 -77 K HG3 1.430 -77 K HD3 1.630 -77 K HE2 2.950 -77 K C 176.290 -77 K CA 56.600 -77 K CB 32.700 -77 K CG 24.110 -77 K CD 28.620 -77 K CE 41.850 -77 K N 119.700 -78 D H 8.220 -78 D HA 4.670 -78 D HB2 2.640 -78 D C 176.480 -78 D CA 54.650 -78 D CB 40.970 -78 D N 120.910 -79 T H 8.030 -79 T HA 4.310 -79 T HB 4.240 -79 T HG2 1.160 -79 T C 174.430 -79 T CA 62.240 -79 T CB 69.770 -79 T CG2 21.220 -79 T N 113.760 -80 D H 8.380 -80 D HA 4.690 -80 D HB2 2.670 -80 D C 176.530 -80 D CA 54.690 -80 D CB 41.140 -80 D N 122.390 -81 S H 8.320 -81 S HA 4.460 -81 S HB2 4.030 -81 S C 175.300 -81 S CA 59.100 -81 S CB 63.740 -81 S N 116.140 -82 E H 8.500 -82 E HA 4.130 -82 E HB2 2.070 -82 E HG2 2.270 -82 E C 177.810 -82 E CA 58.860 -82 E CB 29.280 -82 E CG 36.220 -82 E N 122.050 -83 E H 8.310 -83 E HA 4.040 -83 E HB2 2.060 -83 E HG2 2.300 -83 E C 178.550 -83 E CA 59.550 -83 E CB 29.040 -83 E CG 35.910 -83 E N 118.810 -84 E H 8.080 -84 E HA 4.140 -84 E HB2 2.160 -84 E HG2 2.290 -84 E C 179.480 -84 E CA 59.380 -84 E CB 29.280 -84 E CG 36.310 -84 E N 118.170 -85 I H 7.990 -85 I HA 4.000 -85 I HB 2.130 -85 I HG12 1.050 -85 I HG2 1.060 -85 I HD1 0.730 -85 I C 177.800 -85 I CA 64.780 -85 I CB 37.290 -85 I CG1 28.680 -85 I CG2 18.520 -85 I CD1 12.550 -85 I N 121.350 -86 R H 8.370 -86 R HA 4.150 -86 R HB3 1.830 -86 R HG3 1.680 -86 R HD2 2.960 -86 R C 179.220 -86 R CA 60.120 -86 R CB 29.570 -86 R CG 27.140 -86 R CD 42.960 -86 R N 121.000 -87 E H 8.050 -87 E HA 4.120 -87 E HB2 2.120 -87 E HG2 2.310 -87 E C 178.460 -87 E CA 59.050 -87 E CB 28.910 -87 E CG 35.630 -87 E N 117.970 -88 A H 7.930 -88 A HA 4.180 -88 A HB 1.740 -88 A C 179.110 -88 A CA 55.100 -88 A CB 17.330 -88 A N 121.240 -89 F H 8.520 -89 F HA 3.120 -89 F HB3 3.190 -89 F HE1 6.970 -89 F HE2 6.970 -89 F C 176.370 -89 F CA 62.170 -89 F CB 38.780 -89 F CE1 131.020 -89 F N 118.180 -90 R H 7.630 -90 R HA 3.870 -90 R HB3 1.920 -90 R HG3 1.860 -90 R HD2 3.210 -90 R C 178.100 -90 R CA 58.860 -90 R CB 29.900 -90 R CG 27.390 -90 R CD 43.280 -90 R N 114.890 -91 V H 7.510 -91 V HA 3.500 -91 V HB 2.100 -91 V HG2 0.940 -91 V C 177.280 -91 V CA 65.670 -91 V CB 31.340 -91 V CG2 22.140 -91 V N 117.690 -92 F H 7.500 -92 F HA 4.220 -92 F HB3 2.650 -92 F HE1 7.350 -92 F HE2 7.350 -92 F C 176.890 -92 F CA 59.990 -92 F CB 39.960 -92 F CE1 130.920 -92 F N 115.830 -93 D H 7.790 -93 D HA 4.520 -93 D HB2 1.360 -93 D C 177.380 -93 D CA 52.360 -93 D CB 38.080 -93 D N 116.350 -94 K H 7.680 -94 K HA 3.890 -94 K HB3 1.800 -94 K HG3 1.490 -94 K HD3 1.600 -94 K HE2 2.810 -94 K C 178.180 -94 K CA 59.000 -94 K CB 32.380 -94 K CG 23.830 -94 K CD 28.000 -94 K CE 41.480 -94 K N 125.230 -95 D H 8.180 -95 D HA 4.540 -95 D HB2 3.050 -95 D C 177.620 -95 D CA 53.080 -95 D CB 39.420 -95 D N 113.420 -96 G H 7.740 -96 G HA3 3.830 -96 G C 175.000 -96 G CA 47.040 -96 G N 108.540 -97 N H 8.290 -97 N HA 4.630 -97 N HB2 3.380 -97 N HD21 7.990 -97 N HD22 7.260 -97 N C 175.980 -97 N CA 52.750 -97 N CB 38.020 -97 N N 118.830 -97 N ND2 116.160 -98 G H 10.590 -98 G HA3 4.020 -98 G C 172.310 -98 G CA 45.000 -98 G N 112.240 -99 Y H 7.580 -99 Y HA 5.030 -99 Y HB3 2.500 -99 Y HE1 6.900 -99 Y HE2 6.900 -99 Y C 174.470 -99 Y CA 56.100 -99 Y CB 42.830 -99 Y CE1 118.270 -99 Y N 115.140 -100 I H 10.090 -100 I HA 4.820 -100 I HB 1.840 -100 I HG12 0.330 -100 I HG2 0.900 -100 I HD1 0.210 -100 I C 175.460 -100 I CA 60.350 -100 I CB 38.460 -100 I CG1 26.670 -100 I CG2 17.390 -100 I CD1 14.450 -100 I N 126.710 -101 S H 8.950 -101 S HA 4.830 -101 S HB2 4.390 -101 S C 175.160 -101 S CA 55.910 -101 S CB 66.410 -101 S N 123.110 -102 A H 9.160 -102 A HA 3.900 -102 A HB 1.430 -102 A C 179.240 -102 A CA 56.000 -102 A CB 17.590 -102 A N 122.280 -103 A H 8.180 -103 A HA 4.020 -103 A HB 1.380 -103 A C 181.230 -103 A CA 55.160 -103 A CB 17.980 -103 A N 117.600 -104 E H 7.800 -104 E HA 4.040 -104 E HB2 2.510 -104 E HG2 2.290 -104 E C 179.170 -104 E CA 59.340 -104 E CB 29.000 -104 E CG 37.650 -104 E N 119.020 -105 L H 8.550 -105 L HA 4.090 -105 L HB3 1.830 -105 L HG 1.590 -105 L HD1 0.830 -105 L C 178.420 -105 L CA 58.310 -105 L CB 41.750 -105 L CG 26.770 -105 L CD1 23.890 -105 L N 120.380 -106 R H 8.490 -106 R HA 3.790 -106 R HB3 1.900 -106 R HG3 1.620 -106 R HD2 3.110 -106 R C 178.550 -106 R CA 59.890 -106 R CB 30.150 -106 R CG 27.410 -106 R CD 43.440 -106 R N 116.770 -107 H H 7.870 -107 H HA 4.310 -107 H HB3 3.300 -107 H HD2 6.960 -107 H HE1 7.850 -107 H C 177.290 -107 H CA 59.540 -107 H CB 30.340 -107 H CD2 120.500 -107 H CE1 138.760 -107 H N 118.020 -108 V H 7.890 -108 V HA 3.490 -108 V HB 1.940 -108 V HG2 0.770 -108 V C 177.900 -108 V CA 66.040 -108 V CB 31.570 -108 V CG2 22.420 -108 V N 118.100 -109 M H 8.200 -109 M HA 4.330 -109 M HB2 2.120 -109 M HG2 2.720 -109 M HE 2.000 -109 M C 178.480 -109 M CA 57.620 -109 M CB 31.100 -109 M CG 32.720 -109 M CE 17.180 -109 M N 115.900 -110 T H 8.090 -110 T HA 4.180 -110 T HB 4.270 -110 T HG2 1.200 -110 T C 177.340 -110 T CA 65.690 -110 T CB 69.080 -110 T CG2 21.080 -110 T N 113.960 -111 N H 7.870 -111 N HA 4.500 -111 N HB2 2.780 -111 N HD21 7.390 -111 N HD22 6.550 -111 N C 176.120 -111 N CA 55.650 -111 N CB 38.390 -111 N N 121.350 -111 N ND2 111.590 -112 L H 7.820 -112 L HA 4.300 -112 L HB3 1.690 -112 L HG 1.740 -112 L HD1 0.800 -112 L C 177.260 -112 L CA 55.430 -112 L CB 41.780 -112 L CG 26.150 -112 L CD1 24.900 -112 L N 118.250 -113 G H 7.820 -113 G HA3 4.190 -113 G C 174.270 -113 G CA 45.360 -113 G N 105.970 -114 E H 7.880 -114 E HA 4.390 -114 E HB2 1.710 -114 E HG2 2.090 -114 E C 175.460 -114 E CA 55.480 -114 E CB 30.190 -114 E CG 35.200 -114 E N 119.830 -115 K H 8.460 -115 K HA 4.350 -115 K HB3 1.750 -115 K HG3 1.360 -115 K HD3 1.620 -115 K HE2 2.940 -115 K C 175.550 -115 K CA 55.780 -115 K CB 31.720 -115 K CG 24.150 -115 K CD 28.600 -115 K CE 41.880 -115 K N 123.030 -116 L H 8.000 -116 L HA 4.730 -116 L HB3 1.520 -116 L HG 1.520 -116 L HD1 0.740 -116 L C 177.850 -116 L CA 54.230 -116 L CB 44.340 -116 L CG 27.060 -116 L CD1 25.960 -116 L N 123.930 -117 T H 9.030 -117 T HA 4.460 -117 T HB 4.710 -117 T HG2 1.290 -117 T C 175.420 -117 T CA 60.810 -117 T CB 71.280 -117 T CG2 21.410 -117 T N 113.750 -118 D H 8.810 -118 D HA 4.200 -118 D HB2 2.550 -118 D C 178.480 -118 D CA 58.090 -118 D CB 39.630 -118 D N 120.310 -119 E H 8.630 -119 E HA 4.080 -119 E HB2 2.010 -119 E HG2 2.360 -119 E C 179.070 -119 E CA 59.950 -119 E CB 28.840 -119 E CG 36.490 -119 E N 118.340 -120 E H 7.700 -120 E HA 4.000 -120 E HB2 2.340 -120 E HG2 2.230 -120 E C 179.850 -120 E CA 59.280 -120 E CB 30.170 -120 E CG 37.550 -120 E N 119.780 -121 V H 8.040 -121 V HA 3.600 -121 V HB 2.180 -121 V HG2 0.910 -121 V C 177.150 -121 V CA 66.960 -121 V CB 31.100 -121 V CG2 23.250 -121 V N 120.440 -122 D H 8.000 -122 D HA 4.320 -122 D HB2 2.730 -122 D C 179.060 -122 D CA 57.720 -122 D CB 40.390 -122 D N 119.030 -123 E H 7.920 -123 E HA 3.980 -123 E HB2 2.090 -123 E HG2 2.240 -123 E C 177.870 -123 E CA 59.280 -123 E CB 29.100 -123 E CG 35.990 -123 E N 118.760 -124 M H 7.790 -124 M HA 4.010 -124 M HB2 2.230 -124 M HG2 2.440 -124 M HE 1.830 -124 M C 179.160 -124 M CA 59.480 -124 M CB 33.040 -124 M CG 31.980 -124 M CE 16.680 -124 M N 118.820 -125 I H 7.920 -125 I HA 3.490 -125 I HB 2.060 -125 I HG12 1.200 -125 I HG2 0.690 -125 I HD1 0.670 -125 I C 177.030 -125 I CA 64.050 -125 I CB 36.360 -125 I CG1 27.900 -125 I CG2 15.890 -125 I CD1 10.600 -125 I N 117.770 -126 R H 8.130 -126 R HA 4.000 -126 R HB3 1.830 -126 R HG3 1.730 -126 R HD2 3.180 -126 R C 179.290 -126 R CA 59.750 -126 R CB 29.840 -126 R CG 27.420 -126 R CD 43.190 -126 R N 117.780 -127 E H 7.910 -127 E HA 3.980 -127 E HB2 2.030 -127 E HG2 2.250 -127 E C 177.190 -127 E CA 58.470 -127 E CB 29.330 -127 E CG 35.530 -127 E N 115.400 -128 A H 7.350 -128 A HA 4.390 -128 A HB 1.380 -128 A C 177.660 -128 A CA 52.110 -128 A CB 20.740 -128 A N 118.460 -129 D H 7.810 -129 D HA 4.500 -129 D HB2 2.460 -129 D C 176.010 -129 D CA 54.090 -129 D CB 40.140 -129 D N 116.780 -130 I H 8.380 -130 I HA 3.910 -130 I HB 1.970 -130 I HG12 1.280 -130 I HG2 0.900 -130 I HD1 0.830 -130 I C 177.770 -130 I CA 63.390 -130 I CB 38.470 -130 I CG1 27.430 -130 I CG2 16.900 -130 I CD1 11.820 -130 I N 127.230 -131 D H 8.260 -131 D HA 4.540 -131 D HB2 3.050 -131 D C 178.200 -131 D CA 53.850 -131 D CB 39.760 -131 D N 116.090 -132 G H 7.550 -132 G HA3 3.950 -132 G C 175.180 -132 G CA 47.380 -132 G N 107.780 -133 D H 8.310 -133 D HA 4.460 -133 D HB2 2.920 -133 D C 177.530 -133 D CA 53.710 -133 D CB 40.040 -133 D N 120.140 -134 G H 10.300 -134 G HA3 4.010 -134 G C 172.790 -134 G CA 45.630 -134 G N 112.220 -135 Q H 7.940 -135 Q HA 4.830 -135 Q HB2 1.650 -135 Q HG2 1.890 -135 Q HE21 6.450 -135 Q HE22 5.840 -135 Q C 174.640 -135 Q CA 53.200 -135 Q CB 32.030 -135 Q CG 32.800 -135 Q N 114.830 -135 Q NE2 108.620 -136 V H 9.110 -136 V HA 5.180 -136 V HB 2.260 -136 V HG2 0.850 -136 V C 175.760 -136 V CA 61.760 -136 V CB 33.390 -136 V CG2 21.740 -136 V N 124.750 -137 N H 9.530 -137 N HA 5.200 -137 N HB2 3.290 -137 N HD21 7.190 -137 N HD22 6.800 -137 N C 174.810 -137 N CA 51.220 -137 N CB 38.110 -137 N N 128.280 -137 N ND2 108.460 -138 Y H 8.400 -138 Y HA 3.420 -138 Y HB3 2.380 -138 Y HE1 6.500 -138 Y HE2 6.500 -138 Y C 175.990 -138 Y CA 62.870 -138 Y CB 37.360 -138 Y CE1 117.980 -138 Y N 117.670 -139 E H 8.040 -139 E HA 3.640 -139 E HB2 2.060 -139 E HG2 2.340 -139 E C 180.480 -139 E CA 60.430 -139 E CB 28.640 -139 E CG 36.850 -139 E N 117.660 -140 E H 8.710 -140 E HA 4.010 -140 E HB2 2.530 -140 E HG2 2.420 -140 E C 179.250 -140 E CA 58.520 -140 E CB 29.560 -140 E CG 36.770 -140 E N 119.130 -141 F H 8.920 -141 F HA 3.980 -141 F HB3 3.360 -141 F HE1 7.110 -141 F HE2 7.110 -141 F C 176.710 -141 F CA 61.630 -141 F CB 39.510 -141 F CE1 131.410 -141 F N 123.930 -142 V H 8.490 -142 V HA 3.120 -142 V HB 1.840 -142 V HG2 0.480 -142 V C 179.420 -142 V CA 67.090 -142 V CB 31.280 -142 V CG2 22.280 -142 V N 118.810 -143 Q H 7.360 -143 Q HA 3.880 -143 Q HB2 2.080 -143 Q HG2 2.350 -143 Q HE21 7.390 -143 Q HE22 6.700 -143 Q C 177.790 -143 Q CA 58.870 -143 Q CB 27.880 -143 Q CG 33.710 -143 Q N 117.430 -143 Q NE2 111.740 -144 M H 7.910 -144 M HA 4.080 -144 M HB2 2.040 -144 M HG2 2.290 -144 M HE 1.990 -144 M C 177.840 -144 M CA 58.420 -144 M CB 33.100 -144 M CG 31.050 -144 M CE 16.830 -144 M N 118.930 -145 M H 7.820 -145 M HA 4.280 -145 M HB2 1.590 -145 M HG2 1.640 -145 M HE 1.790 -145 M C 177.390 -145 M CA 55.360 -145 M CB 31.820 -145 M CG 31.840 -145 M CE 16.680 -145 M N 114.110 -146 T H 7.550 -146 T HA 4.290 -146 T HB 4.220 -146 T HG2 1.120 -146 T C 174.160 -146 T CA 62.650 -146 T CB 70.240 -146 T CG2 20.860 -146 T N 110.690 -147 A H 7.700 -147 A HA 4.290 -147 A HB 1.350 -147 A C 176.550 -147 A CA 52.860 -147 A CB 18.660 -147 A N 125.760 -148 K H 7.660 -148 K HA 4.110 -148 K HB3 1.780 -148 K HG3 1.350 -148 K HD3 1.610 -148 K HE2 2.930 -148 K C 178.800 -148 K CA 57.560 -148 K CB 33.310 -148 K CG 24.190 -148 K CD 28.590 -148 K CE 42.010 -148 K N 124.840 - -S2 -1 0.62812070595 A -2 0.623304266616 D -3 0.64078504001 Q -4 0.693885386119 L -5 0.781982685029 T -6 0.870091526349 E -7 0.895609285111 E -8 0.903360439258 Q -9 0.904178685583 I -10 0.902844213365 A -11 0.899556531763 E -12 0.893502825635 F -13 0.888459272892 K -14 0.892148513678 E -15 0.892406275014 A -16 0.894146871182 F -17 0.871260863961 S -18 0.847442556759 L -19 0.826872253579 F -20 0.816907080126 D -21 0.807670259539 K -22 0.791942539172 D -23 0.784024693577 G -24 0.801288438992 D -25 0.832434780693 G -26 0.864468813689 T -27 0.878247297158 I -28 0.88659005793 T -29 0.898156550556 T -30 0.895187189036 K -31 0.88100214593 E -32 0.869466172993 L -33 0.874938545336 G -34 0.896369479945 T -35 0.911403189519 V -36 0.909571669802 M -37 0.88664993188 R -38 0.819585772406 S -39 0.767447288679 L -40 0.744010062162 G -41 0.762739908027 Q -42 0.770117637273 N -43 0.784968878035 P -44 0.806465976574 T -45 0.857991253366 E -46 0.878805761418 A -47 0.887888123824 E -48 0.884312311766 L -49 0.894172513411 Q -50 0.903689335763 D -51 0.907179338685 M -52 0.903438049336 I -53 0.893870215676 N -54 0.878007380504 E -55 0.849044781093 V -56 0.807465851486 D -57 0.773125256456 A -58 0.745112449048 D -59 0.737456538574 G -60 0.754517411179 N -61 0.797484419593 G -62 0.844971891016 T -63 0.882675789986 I -64 0.904127586827 D -65 0.921420874736 F -66 0.913488978782 P -67 0.904469992741 E -68 0.898437206529 F -69 0.904122614388 L -70 0.903313568739 T -71 0.892222207054 M -72 0.870724682748 M -73 0.842366177876 A -74 0.801521093555 R -75 0.721625016655 K -76 0.675174852865 M -77 0.620379768265 K -78 0.64064703259 D -79 0.601102489385 T -80 0.645627069197 D -81 0.676510211122 S -82 0.798031053567 E -83 0.853157908702 E -84 0.881400651862 E -85 0.881339209412 I -86 0.881181133629 R -87 0.886648965986 E -88 0.894918280155 A -89 0.905582488968 F -90 0.90210718282 R -91 0.888727282348 V -92 0.869993580012 F -93 0.850867328712 D -94 0.833384607669 K -95 0.780703521278 D -96 0.745034991613 G -97 0.744337877172 N -98 0.797620172141 G -99 0.855928692967 Y -100 0.882920620259 I -101 0.888944243469 S -102 0.892797032167 A -103 0.890303061188 A -104 0.887542716603 E -105 0.887327226149 L -106 0.897395802759 R -107 0.903438944893 H -108 0.900458353757 V -109 0.883103516153 M -110 0.850274124194 T -111 0.779479067607 N -112 0.671868549797 L -113 0.590501201047 G -114 0.56720271647 E -115 0.601661971647 K -116 0.694585244722 L -117 0.788285108388 T -118 0.882537732986 D -119 0.902731769078 E -120 0.912856233438 E -121 0.909582432448 V -122 0.913450179491 D -123 0.904818513004 E -124 0.90391378873 M -125 0.897687220066 I -126 0.890418672229 R -127 0.856920986725 E -128 0.818950966728 A -129 0.803364945972 D -130 0.806753104474 I -131 0.814792098929 D -132 0.796640953618 G -133 0.800434111577 D -134 0.818746899105 G -135 0.857827592189 Q -136 0.879743379845 V -137 0.898527566975 N -138 0.913759038516 Y -139 0.921172729838 E -140 0.920029197738 E -141 0.917230930529 F -142 0.914502470251 V -143 0.895120465983 Q -144 0.850130849234 M -145 0.773807948785 M -146 0.720247401271 T -147 0.681933520965 A -148 0.67781214435 K - -pH -6.50 diff --git a/train_model/shifts/R197_bmr15650.tab b/train_model/shifts/R197_bmr15650.tab deleted file mode 100644 index 19b0f5f..0000000 --- a/train_model/shifts/R197_bmr15650.tab +++ /dev/null @@ -1,703 +0,0 @@ -DATA SEQUENCE DQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNTEAELQDMINEVDADGDGTIDFEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -2 D H 8.020 -2 D C 176.020 -2 D CA 54.990 -2 D CB 40.550 -2 D N 116.570 -3 Q H 7.890 -3 Q C 175.620 -3 Q CA 55.330 -3 Q CB 29.400 -3 Q N 117.280 -4 L H 7.810 -4 L C 177.320 -4 L CA 54.090 -4 L CB 43.300 -4 L N 120.930 -5 T H 8.730 -5 T C 175.220 -5 T CA 60.340 -5 T CB 71.110 -5 T N 112.230 -6 E H 8.950 -6 E C 179.320 -6 E CA 60.080 -6 E CB 28.960 -6 E N 119.740 -7 E H 8.570 -7 E C 178.920 -7 E CA 59.890 -7 E CB 28.750 -7 E N 118.990 -8 Q H 7.650 -8 Q C 177.820 -8 Q CA 58.470 -8 Q CB 28.960 -8 Q N 119.270 -9 I H 8.290 -9 I C 177.520 -9 I CA 66.410 -9 I CB 37.740 -9 I N 118.580 -10 A H 7.890 -10 A C 181.120 -10 A CA 55.340 -10 A CB 17.640 -10 A N 120.440 -11 E H 7.790 -11 E C 180.420 -11 E CA 59.410 -11 E CB 29.260 -11 E N 119.090 -12 F H 8.730 -12 F C 178.720 -12 F CA 57.860 -12 F CB 36.800 -12 F N 119.610 -13 K H 9.140 -13 K C 178.520 -13 K CA 59.820 -13 K CB 31.310 -13 K N 123.410 -14 E H 7.660 -14 E C 179.420 -14 E CA 59.410 -14 E CB 29.250 -14 E N 119.040 -15 A H 7.820 -15 A C 178.020 -15 A CA 55.390 -15 A CB 17.350 -15 A N 120.970 -16 F H 8.830 -16 F C 177.320 -16 F CA 62.010 -16 F CB 39.320 -16 F N 118.580 -17 S H 8.060 -17 S C 174.420 -17 S CA 61.530 -17 S CB 63.350 -17 S N 111.880 -18 L H 7.230 -18 L C 178.520 -18 L CA 57.370 -18 L CB 40.790 -18 L N 119.600 -19 F H 7.120 -19 F C 177.220 -19 F CA 60.730 -19 F CB 41.320 -19 F N 114.380 -20 D H 7.810 -20 D C 176.920 -20 D CA 52.420 -20 D CB 39.000 -20 D N 116.710 -21 K H 7.720 -21 K C 178.120 -21 K CA 58.400 -21 K CB 32.750 -21 K N 123.650 -22 D H 7.910 -22 D C 178.120 -22 D CA 52.670 -22 D N 113.330 -23 G H 7.700 -23 G C 175.120 -23 G CA 46.990 -23 G N 108.870 -24 D H 8.360 -24 D C 177.220 -24 D CA 53.840 -24 D N 120.190 -25 G H 10.550 -25 G C 173.620 -25 G CA 45.280 -25 G N 112.480 -26 T H 8.050 -26 T C 173.120 -26 T CA 59.320 -26 T CB 72.880 -26 T N 110.420 -27 I H 9.900 -27 I C 176.020 -27 I CA 60.590 -27 I CB 39.480 -27 I N 125.810 -28 T H 8.410 -28 T C 176.720 -28 T CA 59.570 -28 T CB 72.570 -28 T N 116.040 -29 T H 9.310 -29 T C 177.720 -29 T CA 66.160 -29 T CB 67.630 -29 T N 111.320 -30 K H 7.490 -30 K C 179.620 -30 K CA 59.090 -30 K CB 32.270 -30 K N 121.030 -31 E H 7.640 -31 E C 179.020 -31 E CA 59.450 -31 E CB 29.700 -31 E N 122.040 -32 L H 8.620 -32 L C 178.520 -32 L CA 58.300 -32 L N 120.250 -33 G H 8.580 -33 G C 174.920 -33 G CA 47.800 -33 G N 103.320 -34 T H 8.040 -34 T C 176.620 -34 T CA 67.330 -34 T CB 68.810 -34 T N 117.200 -35 V H 7.230 -35 V C 177.920 -35 V CA 66.540 -35 V CB 31.240 -35 V N 121.630 -36 M H 7.950 -36 M C 178.720 -36 M CA 60.340 -36 M CB 32.430 -36 M N 116.960 -37 R H 8.740 -37 R C 181.420 -37 R CA 58.730 -37 R CB 30.060 -37 R N 117.440 -38 S H 7.950 -38 S C 174.820 -38 S CA 61.830 -38 S CB 62.640 -38 S N 118.680 -39 L H 7.250 -39 L C 177.220 -39 L CA 54.220 -39 L N 118.600 -40 G H 7.720 -40 G C 174.420 -40 G CA 45.280 -40 G N 105.920 -41 Q H 7.830 -41 Q CA 54.640 -41 Q CB 29.310 -41 Q N 118.390 -42 N H 8.690 -44 T H 8.840 -44 T C 174.920 -44 T CA 60.340 -44 T CB 71.000 -44 T N 112.820 -45 E H 8.720 -45 E C 178.620 -45 E CA 59.800 -45 E CB 28.630 -45 E N 120.030 -46 A H 8.200 -46 A C 179.320 -46 A CA 54.970 -46 A CB 17.770 -46 A N 119.770 -47 E H 7.670 -47 E C 179.820 -47 E CA 58.910 -47 E CB 29.060 -47 E N 117.880 -48 L H 8.200 -48 L C 178.620 -48 L CA 57.820 -48 L CB 42.620 -48 L N 120.100 -49 Q H 8.210 -49 Q C 178.620 -49 Q CA 58.620 -49 Q CB 27.990 -49 Q N 117.340 -50 D H 7.970 -50 D C 178.420 -50 D CA 57.530 -50 D CB 40.070 -50 D N 119.870 -51 M H 7.890 -51 M C 178.620 -51 M CA 59.070 -51 M CB 32.390 -51 M N 118.680 -52 I H 7.400 -52 I C 177.720 -52 I CA 65.130 -52 I CB 37.090 -52 I N 116.530 -53 N H 8.610 -53 N C 177.120 -53 N CA 55.950 -53 N CB 38.040 -53 N N 117.260 -54 E H 7.370 -54 E C 177.420 -54 E CA 58.940 -54 E CB 30.200 -54 E N 115.240 -55 V H 7.120 -55 V C 175.220 -55 V CA 60.210 -55 V CB 32.410 -55 V N 106.550 -56 D H 7.420 -56 D C 175.720 -56 D CA 53.990 -56 D CB 40.260 -56 D N 121.340 -57 A H 8.680 -57 A C 178.620 -57 A CA 53.920 -57 A CB 19.240 -57 A N 131.460 -58 D H 8.240 -58 D C 177.720 -58 D CA 52.790 -58 D N 113.490 -59 G H 7.480 -59 G C 174.720 -59 G CA 47.150 -59 G N 108.210 -60 D H 8.210 -60 D C 177.320 -60 D CA 53.780 -60 D N 120.100 -61 G H 10.420 -61 G C 173.320 -61 G CA 45.590 -61 G N 112.490 -62 T H 8.240 -62 T C 173.120 -62 T CA 60.170 -62 T CB 71.930 -62 T N 111.350 -63 I H 8.940 -63 I C 175.720 -63 I CA 60.150 -63 I CB 40.260 -63 I N 122.020 -64 D H 8.990 -64 D CA 52.040 -64 D CB 40.870 -64 D N 128.630 -65 F H 8.780 -67 E H 8.130 -67 E C 178.720 -67 E CA 58.860 -67 E CB 28.620 -67 E N 117.860 -68 F H 8.980 -68 F C 177.420 -68 F CA 61.210 -68 F CB 39.970 -68 F N 123.610 -69 L H 8.400 -69 L C 179.420 -69 L CA 57.850 -69 L CB 40.680 -69 L N 118.170 -70 T H 7.630 -70 T C 175.920 -70 T CA 66.780 -70 T CB 68.150 -70 T N 115.680 -71 M H 7.800 -71 M C 178.220 -71 M CA 59.340 -71 M CB 33.550 -71 M N 121.860 -72 M H 8.050 -72 M C 178.120 -72 M CA 56.270 -72 M CB 30.800 -72 M N 116.880 -73 A H 8.360 -73 A C 180.220 -73 A CA 54.960 -73 A CB 17.650 -73 A N 122.000 -74 R H 7.960 -74 R C 177.820 -74 R CA 59.100 -74 R CB 29.830 -74 R N 117.770 -75 K H 7.490 -75 K C 177.820 -75 K CA 58.820 -75 K CB 31.150 -75 K N 118.580 -76 M H 7.700 -76 M C 177.220 -76 M CA 57.840 -76 M CB 32.870 -76 M N 116.280 -77 K H 7.450 -77 K C 177.220 -77 K CA 57.680 -77 K CB 32.530 -77 K N 117.630 -78 D H 7.830 -78 D C 176.120 -78 D CA 54.940 -78 D CB 41.490 -78 D N 117.390 -79 T H 7.420 -79 T C 173.420 -79 T CA 61.840 -79 T CB 70.690 -79 T N 112.450 -80 D H 8.620 -80 D C 176.320 -80 D CA 53.500 -80 D CB 42.000 -80 D N 124.310 -81 S H 8.680 -81 S C 175.620 -81 S CA 61.050 -81 S CB 63.350 -81 S N 120.250 -82 E H 8.290 -82 E C 178.620 -82 E CA 59.580 -82 E CB 29.040 -82 E N 120.810 -83 E H 8.050 -83 E C 178.420 -83 E CA 59.090 -83 E CB 29.280 -83 E N 119.370 -84 E H 8.300 -84 E C 180.120 -84 E CA 59.390 -84 E CB 29.710 -84 E N 117.430 -85 I H 8.250 -85 I C 177.720 -85 I CA 66.550 -85 I CB 37.450 -85 I N 120.920 -86 R H 8.240 -86 R C 179.220 -86 R CA 60.390 -86 R CB 29.750 -86 R N 121.870 -87 E H 8.520 -87 E C 179.520 -87 E CA 58.780 -87 E CB 28.990 -87 E N 116.810 -88 A H 8.180 -88 A C 178.920 -88 A CA 55.180 -88 A CB 18.620 -88 A N 120.450 -89 F H 8.850 -89 F C 176.320 -89 F CA 62.540 -89 F CB 38.780 -89 F N 119.560 -90 R H 7.530 -90 R C 177.120 -90 R CA 58.600 -90 R CB 29.910 -90 R N 114.070 -91 V H 7.200 -91 V C 176.820 -91 V CA 65.440 -91 V CB 31.260 -91 V N 116.920 -92 F H 7.210 -92 F C 176.920 -92 F CA 60.760 -92 F CB 41.020 -92 F N 115.470 -93 D H 7.920 -93 D C 176.920 -93 D CA 51.880 -93 D CB 38.490 -93 D N 115.380 -94 K H 7.400 -94 K C 178.120 -94 K CA 59.090 -94 K CB 32.710 -94 K N 124.800 -95 D H 8.230 -95 D C 177.720 -95 D CA 52.950 -95 D N 113.260 -96 G H 7.800 -96 G C 175.020 -96 G CA 46.970 -96 G N 108.810 -97 N H 8.330 -97 N C 175.920 -97 N CA 52.600 -97 N N 119.230 -98 G H 10.650 -98 G C 172.520 -98 G CA 44.790 -98 G N 112.290 -99 Y H 7.620 -99 Y C 174.520 -99 Y CA 56.100 -99 Y CB 42.740 -99 Y N 115.480 -100 I H 10.170 -100 I C 176.320 -100 I CA 61.210 -100 I CB 39.140 -100 I N 126.830 -101 S H 8.950 -101 S C 175.120 -101 S CA 55.760 -101 S CB 66.760 -101 S N 123.540 -102 A H 9.290 -102 A C 179.120 -102 A CA 55.940 -102 A CB 17.640 -102 A N 122.410 -103 A H 8.240 -103 A C 181.420 -103 A CA 55.160 -103 A CB 17.990 -103 A N 117.940 -104 E H 7.910 -104 E C 179.420 -104 E CA 59.150 -104 E CB 28.640 -104 E N 119.840 -105 L H 8.630 -105 L CA 57.820 -105 L CB 42.140 -105 L N 121.240 -106 R H 8.790 -106 R CA 59.970 -106 R CB 29.920 -106 R N 117.900 -107 H H 7.900 -107 H C 177.020 -107 H CA 60.200 -107 H CB 30.250 -107 H N 119.250 -108 V H 7.740 -108 V C 177.320 -108 V CA 66.870 -108 V CB 31.310 -108 V N 117.980 -109 M H 8.180 -109 M C 178.720 -109 M CA 57.050 -109 M CB 29.570 -109 M N 114.380 -110 T H 8.410 -110 T C 178.120 -110 T CA 66.420 -110 T CB 68.650 -110 T N 114.770 -111 N H 7.920 -111 N C 176.320 -111 N CA 55.910 -111 N CB 37.200 -111 N N 122.650 -112 L H 7.700 -112 L C 176.120 -112 L CA 55.670 -112 L N 116.810 -113 G H 7.480 -113 G C 174.020 -113 G CA 44.620 -113 G N 103.360 -114 E H 7.810 -114 E C 174.420 -114 E CA 54.860 -114 E CB 30.220 -114 E N 121.880 -115 K H 8.320 -115 K C 175.220 -115 K CA 55.650 -115 K CB 31.320 -115 K N 125.130 -116 L H 7.970 -116 L C 177.720 -116 L CA 53.990 -116 L CB 44.030 -116 L N 124.660 -117 T H 9.230 -117 T C 175.420 -117 T CA 60.660 -117 T CB 71.120 -117 T N 113.990 -118 D H 8.890 -118 D C 178.620 -118 D CA 58.000 -118 D CB 39.450 -118 D N 120.520 -119 E H 8.600 -119 E C 179.020 -119 E CA 59.870 -119 E CB 28.760 -119 E N 118.980 -120 E H 7.670 -120 E C 180.020 -120 E CA 59.100 -120 E CB 30.340 -120 E N 119.870 -121 V H 8.050 -121 V C 177.220 -121 V CA 67.030 -121 V CB 31.000 -121 V N 121.570 -122 D H 7.920 -122 D C 178.920 -122 D CA 57.650 -122 D CB 40.270 -122 D N 119.250 -123 E H 8.140 -123 E C 178.520 -123 E CA 59.350 -123 E N 119.070 -124 M H 7.650 -124 M C 180.220 -124 M CA 60.060 -124 M N 118.730 -125 I H 8.160 -125 I C 177.620 -125 I CA 63.960 -125 I CB 35.700 -125 I N 119.720 -126 R H 8.520 -126 R C 178.620 -126 R CA 59.710 -126 R CB 29.910 -126 R N 117.860 -127 E H 7.890 -127 E CA 58.780 -127 E CB 29.930 -127 E N 116.010 -128 A H 7.080 -128 A CA 51.320 -128 A CB 21.660 -128 A N 116.670 -129 D H 8.010 -129 D C 175.620 -129 D CA 54.310 -129 D CB 40.570 -129 D N 117.280 -130 I H 8.210 -130 I C 177.720 -130 I CA 63.490 -130 I CB 38.670 -130 I N 127.510 -131 D H 8.280 -131 D C 177.520 -131 D CA 53.840 -131 D N 115.930 -132 G H 7.560 -132 G C 174.920 -132 G CA 47.240 -132 G N 108.090 -133 D H 8.310 -133 D C 177.420 -133 D CA 53.610 -133 D N 120.190 -134 G H 10.240 -134 G C 172.620 -134 G CA 45.750 -134 G N 112.060 -135 Q H 7.950 -135 Q C 174.820 -135 Q CA 53.140 -135 Q CB 32.290 -135 Q N 114.580 -136 V H 9.060 -136 V C 175.520 -136 V CA 61.710 -136 V CB 33.670 -136 V N 124.940 -137 N H 9.480 -137 N C 174.420 -137 N CA 50.840 -137 N CB 38.320 -137 N N 128.630 -138 Y H 8.190 -138 Y C 175.920 -138 Y CA 62.230 -138 Y CB 37.570 -138 Y N 117.600 -139 E H 8.010 -139 E C 180.020 -139 E CA 60.170 -139 E CB 28.450 -139 E N 117.730 -140 E H 8.640 -140 E C 179.120 -140 E CA 58.540 -140 E CB 29.110 -140 E N 119.240 -141 F H 8.380 -141 F C 176.520 -141 F CA 61.770 -141 F CB 39.960 -141 F N 123.490 -142 V H 8.630 -142 V C 180.320 -142 V CA 66.940 -142 V CB 31.250 -142 V N 118.580 -143 Q H 7.660 -143 Q C 177.720 -143 Q CA 58.940 -143 Q CB 27.710 -143 Q N 117.970 -144 M H 7.250 -144 M C 177.220 -144 M CA 56.500 -144 M CB 30.880 -144 M N 115.910 -145 M H 7.410 -145 M C 177.320 -145 M CA 55.000 -145 M CB 30.530 -145 M N 112.450 -146 T H 7.450 -146 T C 174.120 -146 T CA 61.890 -146 T CB 70.260 -146 T N 108.660 -147 A H 7.390 -147 A C 176.620 -147 A CA 52.710 -147 A CB 18.730 -147 A N 126.150 -148 K H 7.950 - -S2 -6 0.93214610843 E -28 0.88448925274 T -45 0.914523119005 E -56 0.79837968876 D -58 0.80873531334 D -59 0.81231070363 G -65 0.931567745501 F -84 0.93132932728 E -89 0.905110925868 F -120 0.921599903621 E - -pH -7.50 diff --git a/train_model/shifts/R198_bmr15852.tab b/train_model/shifts/R198_bmr15852.tab deleted file mode 100644 index 1d3bfab..0000000 --- a/train_model/shifts/R198_bmr15852.tab +++ /dev/null @@ -1,768 +0,0 @@ -DATA SEQUENCE ADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAEQDMINEVDADGDGTIDFPEFLTMMARKMKTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 A H 8.890 -1 A C 177.650 -1 A CA 53.410 -1 A CB 18.640 -1 A N 123.700 -2 D H 8.020 -2 D C 176.050 -2 D CA 54.910 -2 D CB 40.630 -2 D N 116.300 -3 Q H 7.900 -3 Q C 175.650 -3 Q CA 55.370 -3 Q CB 29.350 -3 Q N 117.320 -4 L H 7.780 -4 L C 177.350 -4 L CA 54.160 -4 L CB 43.470 -4 L N 121.160 -5 T H 8.670 -5 T C 174.950 -5 T CA 60.350 -5 T CB 71.020 -5 T N 112.260 -6 E H 8.740 -6 E C 179.350 -6 E CA 59.940 -6 E CB 29.000 -6 E N 120.030 -7 E H 8.600 -7 E C 179.050 -7 E CA 59.940 -7 E CB 28.880 -7 E N 118.970 -8 Q H 7.650 -8 Q C 177.950 -8 Q CA 58.520 -8 Q CB 28.920 -8 Q N 119.720 -9 I H 8.290 -9 I C 177.550 -9 I CA 66.290 -9 I CB 37.630 -9 I N 118.380 -10 A H 7.970 -10 A C 180.850 -10 A CA 55.390 -10 A CB 17.630 -10 A N 120.460 -11 E H 7.670 -11 E C 179.750 -11 E CA 59.420 -11 E CB 29.180 -11 E N 119.100 -12 F H 8.500 -12 F C 178.750 -12 F CA 58.550 -12 F CB 37.110 -12 F N 118.630 -13 K H 9.230 -13 K C 178.950 -13 K CA 60.130 -13 K CB 31.830 -13 K N 122.480 -14 E H 7.790 -14 E C 179.550 -14 E CA 59.630 -14 E CB 29.090 -14 E N 119.940 -15 A H 8.000 -15 A C 177.950 -15 A CA 55.210 -15 A CB 17.900 -15 A N 121.480 -16 F H 8.770 -16 F C 177.250 -16 F CA 62.270 -16 F CB 39.470 -16 F N 118.600 -17 S H 8.070 -17 S C 174.550 -17 S CA 61.480 -17 S CB 63.140 -17 S N 112.020 -18 L H 7.320 -18 L C 177.550 -18 L CA 57.250 -18 L CB 40.960 -18 L N 120.540 -19 F H 7.000 -19 F CA 60.060 -19 F CB 41.270 -19 F N 112.490 -20 D H 7.990 -20 D C 177.350 -20 D CA 52.540 -20 D CB 38.700 -20 D N 116.730 -21 K H 7.870 -21 K C 178.150 -21 K CA 58.620 -21 K CB 32.490 -21 K N 124.200 -22 D H 7.880 -22 D C 177.450 -22 D CA 52.680 -22 D CB 39.300 -22 D N 113.150 -23 G H 7.640 -23 G C 175.050 -23 G CA 47.080 -23 G N 108.580 -24 D H 8.320 -24 D C 177.250 -24 D CA 53.650 -24 D CB 40.180 -24 D N 119.920 -25 G H 10.520 -25 G C 173.750 -25 G CA 45.310 -25 G N 112.510 -26 T H 8.050 -26 T C 173.050 -26 T CA 59.340 -26 T CB 72.750 -26 T N 110.700 -27 I H 9.830 -27 I C 176.050 -27 I CA 60.610 -27 I CB 39.690 -27 I N 126.030 -28 T H 8.360 -28 T C 176.650 -28 T CA 59.480 -28 T CB 72.350 -28 T N 115.870 -29 T H 9.170 -29 T C 177.350 -29 T CA 66.460 -29 T CB 67.890 -29 T N 112.060 -30 K H 7.580 -30 K C 179.750 -30 K CA 59.150 -30 K CB 32.370 -30 K N 120.540 -31 E H 7.620 -31 E C 179.250 -31 E CA 59.580 -31 E CB 29.500 -31 E N 121.700 -32 L H 8.610 -32 L C 178.850 -32 L CA 58.380 -32 L CB 42.980 -32 L N 119.660 -33 G H 8.550 -33 G C 174.850 -33 G CA 48.180 -33 G N 103.870 -34 T H 8.010 -34 T C 177.050 -34 T CA 67.200 -34 T CB 68.820 -34 T N 116.990 -35 V H 7.430 -35 V C 178.650 -35 V CA 66.470 -35 V CB 31.370 -35 V N 120.800 -36 M H 8.340 -36 M C 178.950 -36 M CA 59.660 -36 M CB 31.570 -36 M N 117.400 -37 R H 8.520 -37 R C 181.050 -37 R CA 58.870 -37 R CB 30.020 -37 R N 117.270 -38 S H 7.840 -38 S C 174.350 -38 S CA 61.630 -38 S CB 62.810 -38 S N 117.990 -39 L H 7.290 -39 L C 176.550 -39 L CA 53.830 -39 L CB 40.980 -39 L N 119.300 -40 G H 7.640 -40 G C 174.250 -40 G CA 45.690 -40 G N 104.890 -41 Q H 7.830 -41 Q C 174.050 -41 Q CA 54.240 -41 Q CB 30.240 -41 Q N 117.630 -42 N H 8.710 -42 N CA 51.310 -42 N CB 39.150 -42 N N 115.660 -43 P C 177.640 -44 T H 8.780 -44 T C 175.250 -44 T CA 60.350 -44 T CB 71.030 -44 T N 112.830 -45 E H 8.970 -45 E C 178.850 -45 E CA 59.870 -45 E CB 28.750 -45 E N 119.920 -46 A H 8.220 -46 A C 180.050 -46 A CA 54.880 -46 A CB 17.900 -46 A N 120.200 -47 E H 7.650 -47 E CA 59.010 -47 E CB 29.510 -47 E N 118.030 -49 Q H 8.120 -49 Q C 178.350 -49 Q CA 58.550 -49 Q CB 27.940 -49 Q N 117.670 -50 D H 8.060 -50 D C 178.550 -50 D CA 57.600 -50 D CB 40.170 -50 D N 119.400 -51 M H 7.790 -51 M C 176.850 -51 M CA 59.260 -51 M CB 33.090 -51 M N 118.790 -52 I H 7.540 -52 I C 177.750 -52 I CA 64.780 -52 I CB 37.000 -52 I N 116.960 -53 N H 8.550 -53 N C 177.050 -53 N CA 55.840 -53 N CB 38.130 -53 N N 117.230 -54 E H 7.450 -54 E C 177.250 -54 E CA 58.770 -54 E CB 30.140 -54 E N 115.770 -55 V H 7.120 -55 V C 175.550 -55 V CA 60.900 -55 V CB 32.690 -55 V N 109.150 -56 D H 7.700 -56 D C 175.650 -56 D CA 54.090 -56 D CB 40.300 -56 D N 120.600 -57 A H 8.500 -57 A C 178.650 -57 A CA 53.930 -57 A CB 19.540 -57 A N 131.520 -58 D H 8.270 -58 D C 177.750 -58 D CA 52.800 -58 D CB 39.700 -58 D N 113.830 -59 G H 7.540 -59 G C 174.850 -59 G CA 47.160 -59 G N 108.620 -60 D H 8.280 -60 D C 177.250 -60 D CA 53.850 -60 D CB 40.520 -60 D N 120.230 -61 G H 10.330 -61 G C 173.250 -61 G CA 45.540 -61 G N 112.310 -62 T H 8.190 -62 T C 173.350 -62 T CA 59.960 -62 T CB 72.150 -62 T N 110.740 -63 I H 8.800 -63 I C 175.550 -63 I CA 59.920 -63 I CB 40.290 -63 I N 121.760 -64 D H 8.870 -64 D C 176.150 -64 D CA 51.980 -64 D CB 41.090 -64 D N 128.430 -65 F H 8.800 -65 F CA 63.450 -65 F N 117.250 -66 P C 180.090 -67 E H 8.270 -67 E C 178.950 -67 E CA 58.960 -67 E CB 29.180 -67 E N 117.810 -68 F H 8.980 -68 F C 176.950 -68 F CA 61.540 -68 F CB 40.110 -68 F N 123.180 -69 L H 8.650 -69 L C 178.850 -69 L CA 57.900 -69 L CB 41.100 -69 L N 118.730 -70 T H 7.620 -70 T C 175.950 -70 T CA 66.820 -70 T CB 68.500 -70 T N 115.230 -71 M H 7.610 -71 M C 177.550 -71 M CA 58.640 -71 M CB 32.150 -71 M N 120.830 -72 M H 8.230 -72 M C 178.750 -72 M CA 56.400 -72 M CB 31.650 -72 M N 116.590 -73 A H 8.170 -73 A C 179.550 -73 A CA 54.720 -73 A CB 17.840 -73 A N 120.740 -74 R H 7.420 -74 R C 178.150 -74 R CA 58.520 -74 R CB 30.390 -74 R N 115.060 -75 K H 7.700 -75 K C 178.550 -75 K CA 55.900 -75 K CB 32.590 -75 K N 115.660 -76 M H 7.560 -76 M C 175.950 -76 M CA 56.550 -76 M CB 32.300 -76 M N 117.090 -77 K H 7.580 -77 K CA 56.700 -77 K CB 33.530 -77 K N 119.620 -79 T H 7.760 -79 T C 173.450 -79 T CA 61.710 -79 T CB 70.270 -79 T N 113.090 -80 D H 8.440 -80 D C 175.950 -80 D CA 53.710 -80 D CB 41.820 -80 D N 123.240 -81 S H 8.770 -81 S C 175.350 -81 S CA 59.430 -81 S CB 64.170 -81 S N 118.830 -82 E H 8.550 -82 E C 178.550 -82 E CA 59.730 -82 E CB 29.210 -82 E N 121.620 -83 E H 8.190 -83 E C 178.650 -83 E CA 59.300 -83 E CB 29.150 -83 E N 118.700 -84 E H 7.890 -84 E C 179.950 -84 E CA 59.520 -84 E CB 29.310 -84 E N 117.930 -85 I H 8.090 -85 I C 177.750 -85 I CA 65.580 -85 I CB 37.130 -85 I N 121.200 -86 R H 8.230 -86 R C 178.150 -86 R CA 60.280 -86 R CB 29.820 -86 R N 121.250 -87 E H 8.270 -87 E C 179.350 -87 E CA 58.800 -87 E CB 29.070 -87 E N 117.410 -88 A H 8.140 -88 A C 179.250 -88 A CA 55.350 -88 A CB 18.430 -88 A N 121.760 -89 F H 8.560 -89 F C 176.750 -89 F CA 62.490 -89 F CB 38.700 -89 F N 118.530 -90 R H 7.590 -90 R C 177.450 -90 R CA 58.840 -90 R CB 30.220 -90 R N 114.780 -91 V H 7.290 -91 V C 176.550 -91 V CA 65.660 -91 V CB 31.110 -91 V N 117.310 -92 F H 6.970 -92 F C 176.550 -92 F CA 60.630 -92 F CB 41.250 -92 F N 113.040 -93 D H 7.860 -93 D C 177.450 -93 D CA 52.040 -93 D CB 38.370 -93 D N 115.750 -94 K H 7.730 -94 K C 178.150 -94 K CA 58.940 -94 K CB 32.370 -94 K N 125.090 -95 D H 8.150 -95 D C 177.550 -95 D CA 52.960 -95 D CB 39.360 -95 D N 113.530 -96 G H 7.760 -96 G C 174.950 -96 G CA 47.020 -96 G N 108.660 -97 N H 8.310 -97 N C 175.950 -97 N CA 52.510 -97 N CB 37.910 -97 N N 119.080 -98 G H 10.650 -98 G C 172.650 -98 G CA 44.860 -98 G N 112.280 -99 Y H 7.650 -99 Y C 174.550 -99 Y CA 56.150 -99 Y CB 42.630 -99 Y N 115.670 -100 I H 10.110 -100 I C 175.250 -100 I CA 61.280 -100 I CB 39.190 -100 I N 126.810 -101 S H 8.940 -101 S C 175.050 -101 S CA 55.680 -101 S CB 66.930 -101 S N 123.230 -102 A H 9.210 -102 A C 179.050 -102 A CA 55.840 -102 A CB 17.760 -102 A N 122.440 -103 A H 8.190 -103 A C 181.350 -103 A CA 55.110 -103 A CB 18.110 -103 A N 117.810 -104 E H 7.860 -104 E C 179.050 -104 E CA 59.370 -104 E CB 28.870 -104 E N 120.090 -105 L H 8.430 -105 L C 178.150 -105 L CA 58.660 -105 L CB 41.720 -105 L N 120.420 -106 R H 8.660 -106 R C 178.550 -106 R CA 60.060 -106 R CB 30.150 -106 R N 117.310 -107 H H 7.950 -107 H C 177.550 -107 H CA 60.160 -107 H CB 30.570 -107 H N 119.220 -108 V H 7.880 -108 V C 178.150 -108 V CA 66.810 -108 V CB 31.410 -108 V N 118.010 -109 M H 8.340 -109 M C 179.150 -109 M CA 57.200 -109 M CB 29.510 -109 M N 114.850 -110 T H 8.240 -110 T C 178.250 -110 T CA 66.580 -110 T CB 68.510 -110 T N 115.580 -111 N H 7.630 -111 N C 176.250 -111 N CA 55.800 -111 N CB 37.640 -111 N N 122.460 -112 L H 7.700 -112 L C 176.150 -112 L CA 55.070 -112 L CB 41.740 -112 L N 118.420 -113 G H 7.600 -113 G C 174.250 -113 G CA 45.060 -113 G N 105.030 -114 E H 7.930 -114 E C 174.950 -114 E CA 54.900 -114 E CB 30.470 -114 E N 119.760 -115 K H 8.570 -115 K C 175.250 -115 K CA 55.350 -115 K CB 31.620 -115 K N 125.030 -116 L H 7.970 -116 L C 178.150 -116 L CA 53.840 -116 L CB 44.700 -116 L N 124.080 -117 T H 9.220 -117 T C 175.350 -117 T CA 60.590 -117 T CB 71.240 -117 T N 114.310 -118 D H 8.880 -118 D C 178.450 -118 D CA 58.040 -118 D CB 39.370 -118 D N 120.520 -119 E H 8.600 -119 E C 179.050 -119 E CA 59.940 -119 E CB 28.950 -119 E N 118.580 -120 E H 7.680 -120 E C 179.550 -120 E CA 59.140 -120 E CB 30.560 -120 E N 119.840 -121 V H 7.990 -121 V C 179.450 -121 V CA 66.990 -121 V CB 31.270 -121 V N 120.160 -122 D H 7.810 -122 D C 179.350 -122 D CA 57.550 -122 D CB 40.470 -122 D N 119.230 -123 E H 8.010 -123 E C 178.350 -123 E CA 59.320 -123 E CB 29.490 -123 E N 118.980 -124 M H 7.760 -124 M C 178.850 -124 M CA 59.940 -124 M CB 29.380 -124 M N 119.110 -125 I H 8.010 -125 I C 179.150 -125 I CA 63.230 -125 I CB 35.640 -125 I N 118.740 -126 R H 8.250 -126 R C 178.250 -126 R CA 59.600 -126 R CB 30.240 -126 R N 117.420 -127 E H 7.910 -127 E C 176.950 -127 E CA 58.910 -127 E CB 29.920 -127 E N 116.410 -128 A H 7.200 -128 A C 177.250 -128 A CA 51.230 -128 A CB 22.110 -128 A N 116.830 -129 D H 7.990 -129 D C 175.650 -129 D CA 54.420 -129 D CB 40.660 -129 D N 117.560 -130 I H 8.200 -130 I C 177.650 -130 I CA 63.370 -130 I CB 38.420 -130 I N 127.470 -131 D H 8.280 -131 D C 178.050 -131 D CA 53.870 -131 D CB 39.680 -131 D N 116.090 -132 G H 7.610 -132 G C 175.050 -132 G CA 47.280 -132 G N 107.950 -133 D H 8.330 -133 D C 177.350 -133 D CA 53.630 -133 D CB 39.860 -133 D N 120.140 -134 G H 10.110 -134 G C 172.550 -134 G CA 45.690 -134 G N 111.910 -135 Q H 7.920 -135 Q C 174.950 -135 Q CA 53.140 -135 Q CB 32.350 -135 Q N 114.710 -136 V H 9.060 -136 V C 175.650 -136 V CA 61.630 -136 V CB 33.880 -136 V N 124.990 -137 N H 9.410 -137 N C 174.650 -137 N CA 50.960 -137 N CB 38.390 -137 N N 128.550 -138 Y H 8.290 -138 Y C 175.950 -138 Y CA 62.300 -138 Y CB 37.420 -138 Y N 118.040 -139 E H 8.010 -139 E C 180.150 -139 E CA 60.160 -139 E CB 28.730 -139 E N 117.810 -140 E H 8.660 -140 E C 179.050 -140 E CA 58.630 -140 E CB 29.330 -140 E N 119.090 -141 F H 8.480 -141 F C 176.550 -141 F CA 61.890 -141 F CB 40.300 -141 F N 123.890 -142 V H 8.610 -142 V C 177.150 -142 V CA 66.980 -142 V CB 31.200 -142 V N 118.220 -143 Q H 7.830 -143 Q C 177.950 -143 Q CA 58.990 -143 Q CB 27.650 -143 Q N 118.590 -144 M H 7.480 -144 M C 177.750 -144 M CA 57.760 -144 M CB 30.800 -144 M N 117.830 -145 M H 7.460 -145 M C 177.850 -145 M CA 54.830 -145 M CB 30.340 -145 M N 114.290 -146 T H 7.670 -146 T C 174.250 -146 T CA 62.020 -146 T CB 70.390 -146 T N 109.140 -147 A H 7.440 -147 A C 176.650 -147 A CA 52.830 -147 A CB 18.870 -147 A N 126.230 -148 K H 8.000 -148 K CA 57.790 -148 K CB 33.320 -148 K N 126.190 - -S2 -1 0.681442148733 A -2 0.676737652297 D -3 0.692318143724 Q -4 0.737623386006 L -5 0.813135622989 T -6 0.882926528393 E -7 0.905431137123 E -8 0.911051649804 Q -9 0.915075603907 I -10 0.916627437102 A -11 0.916447110431 E -12 0.912077863871 F -13 0.910577933373 K -14 0.907592585074 E -15 0.892983373856 A -16 0.877868788498 F -17 0.866439495418 S -18 0.863134147866 L -19 0.860626267099 F -20 0.844494488744 D -21 0.831182621164 K -22 0.813836154857 D -23 0.813072909383 G -24 0.822679047129 D -25 0.84204702571 G -26 0.858601667975 T -27 0.87356986863 I -28 0.89066314731 T -29 0.911310123018 T -30 0.914301008529 K -31 0.903221502144 E -32 0.890943084521 L -33 0.891867801597 G -34 0.906477386243 T -35 0.917963099022 V -36 0.919681705682 M -37 0.909949016126 R -38 0.879624936651 S -39 0.852037491102 L -40 0.793970449609 G -41 0.754883804727 Q -42 0.701398572994 N -43 0.73332947995 P -44 0.783560273836 T -45 0.876735497915 E -46 0.895505840709 A -47 0.900200858548 E -71 0.889562359112 M -82 0.899660138795 E -93 0.820045222811 D -96 0.819888859747 G -129 0.82296677334 D -131 0.828425841932 D -132 0.834797699873 G - -pH -7.50 diff --git a/train_model/shifts/R199_bmr15712.tab b/train_model/shifts/R199_bmr15712.tab deleted file mode 100644 index 4639e71..0000000 --- a/train_model/shifts/R199_bmr15712.tab +++ /dev/null @@ -1,639 +0,0 @@ -DATA SEQUENCE TKVVAVLKGDGPVQGIINFEQKESNGPVKVWGSIKGLTEGLHGFHVHEEEDNTAGCTSAGPHFPLSRKHGGPKRHVGLGNVTADKDGVADVSIEDSVISLSGDHAIIGRTLVKADDLGKGGNEESTKTGNAGSRLACGVIGIAQ - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -2 T C 172.970 -2 T CA 62.550 -3 K H 8.610 -3 K C 175.120 -3 K CA 55.690 -3 K N 126.200 -4 V H 8.750 -4 V C 174.250 -4 V CA 60.610 -4 V N 120.820 -5 V H 8.950 -5 V C 174.600 -5 V CA 59.740 -5 V CB 37.230 -5 V N 120.760 -6 A H 9.410 -6 A C 174.710 -6 A CA 51.050 -6 A CB 23.500 -6 A N 125.970 -7 V H 9.160 -7 V C 175.680 -7 V CA 61.990 -7 V CB 31.720 -7 V N 124.930 -8 L H 8.710 -8 L C 175.970 -8 L CA 54.140 -8 L CB 43.290 -8 L N 125.920 -9 K H 8.320 -9 K C 175.310 -9 K CA 55.310 -9 K N 120.720 -10 G H 8.590 -10 G C 172.510 -10 G CA 45.470 -10 G N 111.530 -11 D H 8.750 -11 D C 176.840 -11 D CA 54.720 -11 D N 120.760 -12 G H 8.210 -12 G C 173.460 -12 G CA 44.600 -13 P C 176.490 -13 P CA 63.450 -13 P CB 32.410 -14 V H 7.400 -14 V C 175.900 -14 V CA 62.970 -14 V CB 30.860 -14 V N 120.410 -15 Q H 8.070 -15 Q C 174.220 -15 Q CA 54.240 -15 Q N 123.130 -16 G H 8.300 -16 G C 170.790 -16 G CA 46.820 -16 G N 107.510 -17 I H 8.020 -17 I C 174.000 -17 I CA 61.110 -17 I CB 40.670 -17 I N 120.330 -18 I H 8.790 -18 I C 172.650 -18 I CA 56.810 -18 I CB 37.620 -18 I N 126.240 -19 N H 8.760 -19 N C 172.550 -19 N CA 52.350 -19 N CB 40.560 -19 N N 124.160 -20 F H 8.480 -20 F C 175.560 -20 F CA 55.660 -20 F CB 42.190 -20 F N 115.440 -21 E H 9.530 -21 E C 173.740 -21 E CA 55.600 -21 E CB 34.950 -21 E N 121.220 -22 Q H 9.170 -22 Q C 174.380 -22 Q CA 54.790 -22 Q CB 32.260 -22 Q N 128.520 -23 K H 9.130 -23 K C 176.320 -23 K CA 59.210 -23 K CB 33.210 -23 K N 128.560 -24 E H 8.120 -24 E C 177.150 -24 E CA 54.520 -24 E CB 32.190 -24 E N 115.590 -25 S H 8.830 -25 S C 174.610 -25 S CA 61.080 -25 S CB 62.730 -25 S N 118.070 -26 N H 8.410 -26 N C 175.050 -26 N CA 53.110 -26 N N 116.770 -27 G H 7.930 -27 G C 171.850 -27 G CA 44.650 -28 P C 176.180 -28 P CA 62.980 -28 P CB 32.850 -29 V H 8.910 -29 V C 175.100 -29 V CA 61.280 -29 V CB 33.450 -29 V N 121.260 -30 K H 9.240 -30 K C 175.050 -30 K CA 55.740 -30 K CB 34.460 -30 K N 128.170 -31 V H 9.190 -31 V C 175.430 -31 V CA 60.390 -31 V CB 33.490 -31 V N 126.340 -32 W H 8.950 -32 W C 173.520 -32 W CA 55.920 -32 W N 124.530 -33 G H 8.540 -33 G C 171.260 -33 G CA 44.840 -33 G N 108.430 -34 S H 7.880 -34 S C 172.800 -34 S CA 57.060 -34 S CB 65.350 -34 S N 113.840 -35 I H 8.660 -35 I C 173.130 -35 I CA 60.200 -35 I CB 41.350 -35 I N 123.430 -36 K H 9.030 -36 K C 175.510 -36 K CA 54.570 -36 K N 123.800 -37 G H 8.300 -37 G C 174.650 -37 G CA 45.780 -37 G N 105.940 -38 L H 8.340 -38 L C 176.890 -38 L CA 53.570 -38 L CB 44.170 -38 L N 120.000 -39 T H 7.940 -39 T C 175.690 -39 T CA 61.220 -39 T CB 69.580 -39 T N 110.090 -40 E H 8.710 -40 E C 175.940 -40 E CA 57.570 -40 E N 125.830 -41 G H 8.670 -41 G C 172.860 -41 G CA 43.300 -41 G N 113.080 -42 L H 8.240 -42 L C 177.200 -42 L CA 55.150 -42 L N 120.040 -43 H H 8.780 -43 H C 173.770 -43 H CA 54.650 -43 H N 116.050 -44 G H 8.650 -44 G C 172.180 -44 G CA 46.340 -44 G N 111.810 -45 F H 8.730 -45 F C 173.720 -45 F CA 55.100 -45 F CB 41.850 -45 F N 126.960 -46 H H 8.810 -46 H C 173.270 -46 H CA 53.530 -46 H CB 35.090 -46 H N 120.890 -47 V H 9.080 -47 V C 175.730 -47 V CA 61.410 -47 V CB 32.710 -47 V N 121.490 -48 H H 9.680 -48 H C 174.650 -48 H CA 55.630 -48 H CB 32.140 -48 H N 127.850 -49 E H 8.910 -49 E C 175.530 -49 E CA 56.500 -49 E CB 30.490 -49 E N 123.060 -50 E H 8.730 -50 E C 176.090 -50 E CA 56.480 -50 E CB 30.620 -50 E N 121.850 -51 E H 8.590 -51 E C 175.940 -51 E CA 56.700 -51 E CB 30.550 -52 D C 176.020 -52 D CA 54.120 -52 D CB 41.220 -53 N H 8.470 -53 N C 175.900 -53 N CA 53.750 -53 N CB 38.690 -53 N N 119.030 -54 T H 8.240 -54 T C 174.790 -54 T CA 62.760 -54 T CB 69.610 -54 T N 113.000 -55 A H 8.180 -55 A C 177.920 -55 A CA 52.790 -55 A N 124.810 -56 G H 8.170 -56 G C 174.290 -56 G CA 45.550 -56 G N 106.950 -57 C H 8.540 -57 C C 174.730 -57 C CA 55.910 -57 C CB 41.120 -57 C N 118.270 -58 T H 8.150 -58 T C 174.510 -58 T CA 62.000 -58 T CB 69.850 -58 T N 113.520 -59 S H 8.370 -59 S C 174.020 -59 S CA 58.420 -59 S CB 63.820 -59 S N 117.630 -60 A H 8.270 -60 A C 177.530 -60 A CA 52.460 -60 A N 125.130 -61 G H 8.130 -61 G C 171.850 -61 G CA 44.730 -62 P C 176.550 -62 P CA 62.570 -62 P CB 34.800 -63 H H 8.630 -63 H CA 56.560 -63 H CB 33.170 -63 H N 121.740 -64 F H 8.510 -66 P C 177.040 -66 P CA 63.680 -66 P CB 32.200 -67 L H 8.090 -67 L C 177.590 -67 L CA 55.350 -67 L CB 41.760 -67 L N 119.210 -68 S H 7.930 -68 S C 174.570 -68 S CA 58.530 -68 S CB 63.700 -69 R C 176.150 -69 R CA 56.020 -69 R CB 30.640 -70 K H 8.280 -70 K C 176.340 -70 K CA 56.470 -70 K CB 33.010 -70 K N 121.530 -71 H H 8.460 -71 H C 175.200 -71 H CA 55.740 -71 H N 119.460 -72 G H 8.510 -72 G C 174.140 -72 G CA 45.300 -72 G N 110.100 -73 G H 8.290 -73 G C 171.930 -73 G CA 44.650 -74 P C 177.410 -74 P CA 63.460 -74 P CB 32.230 -75 K H 8.500 -79 R H 8.200 -79 R C 175.920 -79 R CA 56.030 -79 R CB 30.940 -79 R N 121.050 -80 H H 8.670 -80 H C 174.700 -80 H CA 55.640 -81 V C 175.940 -81 V CA 62.480 -82 G H 8.760 -84 L C 176.440 -85 G H 8.450 -85 G C 172.150 -85 G CA 44.710 -85 G N 108.480 -86 N H 8.290 -86 N C 177.000 -86 N CA 52.690 -86 N CB 41.770 -86 N N 116.310 -87 V H 9.030 -87 V C 174.550 -87 V CA 59.210 -87 V CB 32.940 -87 V N 114.470 -88 T H 8.580 -88 T C 173.540 -88 T CA 61.700 -88 T CB 70.000 -88 T N 118.050 -89 A H 9.220 -89 A C 177.490 -89 A CA 49.590 -89 A CB 21.250 -89 A N 128.820 -90 D H 8.500 -90 D C 177.060 -90 D CA 52.650 -90 D CB 41.650 -90 D N 124.550 -91 K H 8.190 -91 K C 177.200 -91 K CA 58.550 -91 K CB 31.870 -91 K N 114.790 -92 D H 8.170 -92 D C 176.270 -92 D CA 54.400 -92 D N 119.170 -93 G H 8.440 -93 G C 172.850 -93 G CA 47.000 -93 G N 111.050 -94 V H 7.960 -94 V C 176.510 -94 V CA 61.620 -94 V CB 33.010 -94 V N 118.990 -95 A H 9.580 -95 A C 174.830 -95 A CA 50.230 -95 A CB 21.170 -95 A N 130.840 -96 D H 8.620 -96 D C 175.520 -96 D CA 54.110 -96 D CB 41.860 -96 D N 124.810 -97 V H 8.650 -97 V C 176.580 -97 V CA 61.990 -97 V CB 33.700 -97 V N 124.610 -98 S H 8.850 -98 S C 172.990 -98 S CA 58.340 -98 S CB 62.610 -98 S N 123.270 -99 I H 9.410 -99 I C 174.540 -99 I CA 60.310 -99 I CB 44.030 -99 I N 126.310 -100 E H 8.630 -100 E C 174.960 -100 E CA 55.630 -100 E CB 32.460 -100 E N 124.250 -101 D H 9.190 -101 D C 175.050 -101 D CA 54.090 -101 D CB 46.280 -101 D N 125.820 -102 S H 8.890 -102 S C 173.750 -102 S CA 58.710 -102 S CB 64.130 -102 S N 118.910 -103 V H 8.830 -103 V C 177.730 -103 V CA 64.140 -103 V CB 32.690 -103 V N 122.500 -104 I H 7.830 -104 I C 173.020 -104 I CA 61.550 -104 I CB 39.810 -104 I N 113.500 -105 S H 7.690 -105 S C 173.750 -105 S CA 56.640 -105 S CB 65.390 -105 S N 108.830 -106 L H 8.430 -106 L C 175.100 -106 L CA 55.010 -106 L CB 41.080 -106 L N 121.320 -107 S H 8.250 -107 S C 173.610 -107 S CA 57.290 -107 S N 112.410 -108 G H 8.600 -108 G C 175.250 -108 G CA 44.870 -108 G N 108.230 -109 D H 8.610 -109 D C 176.990 -109 D CA 56.450 -109 D CB 40.470 -109 D N 119.530 -110 H H 8.810 -110 H C 173.740 -110 H CA 53.900 -110 H CB 27.870 -110 H N 116.450 -111 A H 7.080 -111 A C 179.560 -111 A CA 52.350 -111 A CB 19.660 -111 A N 120.860 -112 I H 7.760 -112 I C 175.200 -112 I CA 62.050 -112 I CB 37.780 -112 I N 108.440 -113 I H 6.320 -113 I C 176.690 -113 I CA 63.200 -113 I N 118.720 -114 G H 9.100 -114 G C 174.470 -114 G CA 45.250 -114 G N 116.240 -115 R H 7.780 -115 R C 174.070 -115 R CA 55.660 -115 R CB 30.410 -115 R N 118.700 -116 T H 8.420 -116 T C 173.040 -116 T CA 62.250 -116 T CB 70.340 -116 T N 113.300 -117 L H 9.190 -117 L C 174.520 -117 L CA 53.690 -117 L CB 44.040 -117 L N 128.900 -118 V H 9.050 -122 K C 176.160 -122 K CA 55.100 -122 K CB 33.930 -123 A H 8.310 -123 A C 177.310 -123 A CA 51.920 -123 A CB 20.110 -123 A N 124.280 -124 D H 9.100 -124 D C 176.260 -124 D CA 54.480 -124 D CB 41.300 -125 D C 176.560 -125 D CA 54.460 -125 D CB 41.150 -126 L H 8.220 -126 L C 178.190 -126 L CA 55.670 -126 L N 121.630 -127 G H 8.460 -127 G C 174.560 -127 G CA 45.660 -127 G N 108.500 -128 K H 8.130 -128 K C 177.250 -128 K CA 56.400 -128 K N 120.020 -129 G H 8.520 -129 G C 174.670 -129 G CA 45.400 -129 G N 109.280 -130 G H 8.330 -130 G C 174.050 -130 G CA 45.420 -130 G N 108.300 -131 N H 8.400 -131 N C 175.460 -131 N CA 53.320 -131 N CB 39.040 -131 N N 118.090 -132 E H 8.580 -132 E C 176.780 -132 E CA 57.310 -132 E CB 29.950 -132 E N 120.560 -133 E H 8.450 -133 E C 177.010 -133 E CA 57.200 -133 E CB 30.040 -133 E N 120.530 -134 S H 8.300 -134 S C 175.130 -134 S CA 59.000 -134 S CB 63.660 -134 S N 115.530 -135 T H 8.080 -135 T C 174.800 -135 T CA 62.280 -135 T CB 69.520 -135 T N 114.500 -136 K H 8.250 -136 K C 176.850 -136 K CA 56.660 -136 K CB 32.950 -136 K N 122.810 -137 T H 8.100 -137 T C 175.170 -137 T CA 62.010 -137 T N 113.210 -138 G H 8.390 -138 G C 173.910 -138 G CA 45.590 -138 G N 110.520 -139 N H 8.330 -139 N C 174.940 -139 N CA 53.300 -139 N CB 39.180 -139 N N 118.160 -140 A H 8.370 -140 A C 177.610 -140 A CA 52.910 -140 A N 123.590 -141 G H 8.260 -141 G C 174.600 -141 G CA 45.310 -141 G N 106.100 -142 S H 8.660 -142 S C 174.170 -142 S CA 59.140 -142 S CB 64.060 -142 S N 116.590 -143 R H 8.680 -143 R C 175.210 -143 R CA 56.410 -143 R CB 30.690 -143 R N 121.510 -144 L H 8.190 -144 L C 176.950 -144 L CA 55.190 -144 L CB 42.540 -144 L N 122.370 -145 A H 8.260 -145 A C 175.110 -145 A CA 51.450 -145 A CB 22.020 -145 A N 123.880 -146 C H 8.720 -146 C C 173.760 -146 C CA 54.950 -146 C N 115.630 -147 G H 8.690 -147 G C 171.260 -147 G CA 46.680 -147 G N 110.360 -148 V H 8.800 -148 V C 176.000 -148 V CA 62.670 -148 V CB 32.440 -148 V N 123.960 -149 I H 8.740 -149 I C 176.300 -149 I CA 62.310 -149 I N 128.420 -150 G H 8.770 -150 G C 171.650 -150 G CA 45.330 -150 G N 116.900 -151 I H 8.160 -151 I C 176.080 -151 I CA 61.120 -151 I CB 38.840 -151 I N 118.420 -152 A H 8.620 -152 A C 176.190 -152 A CA 52.170 -152 A CB 19.900 -152 A N 129.910 -153 Q H 8.040 - -S2 -4 0.857819390593 V -17 0.810515035342 I -49 0.531738119081 E -50 0.487886025466 E -81 0.466033574093 V -89 0.854134472434 A -90 0.842231087016 D -97 0.758972404773 V -108 0.688909050291 G -117 0.92201882725 L -129 0.397090079012 G -138 0.269001508329 G -141 0.467876374938 G - -pH -6.30 diff --git a/train_model/shifts/R200_bmr15713.tab b/train_model/shifts/R200_bmr15713.tab deleted file mode 100644 index 43c12d5..0000000 --- a/train_model/shifts/R200_bmr15713.tab +++ /dev/null @@ -1,702 +0,0 @@ -DATA SEQUENCE ATKAVAVLKGDGPVQGIINFEQKESNGPVKVWGSIKGLTEGLHVHEEEDNTAGCTSAGPHFNPLSRKHGGPKDEERHRNVTADKDGVADVSIEDSVISLSGDHAIIGRTLHEKADDLGKGGNEESTKTGNAGSRACGVIGIAQ - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 A C 173.680 -1 A CA 52.020 -1 A CB 20.290 -2 T H 8.540 -2 T C 172.340 -2 T CA 62.630 -2 T CB 70.480 -2 T N 115.610 -3 K H 8.720 -3 K C 174.350 -3 K CA 55.020 -3 K CB 36.590 -3 K N 125.630 -4 A H 9.200 -4 A C 175.160 -4 A CA 50.630 -4 A CB 23.690 -4 A N 122.880 -5 V H 9.460 -5 V C 173.010 -5 V CA 60.420 -5 V CB 36.450 -5 V N 120.470 -6 A H 9.380 -6 A C 174.440 -6 A CA 50.930 -6 A CB 23.360 -6 A N 128.670 -7 V H 9.210 -7 V C 175.530 -7 V CA 62.080 -7 V CB 31.730 -7 V N 125.210 -8 L H 8.750 -8 L C 175.790 -8 L CA 54.230 -8 L CB 42.930 -8 L N 126.340 -9 K H 8.240 -9 K C 175.400 -9 K CA 55.230 -9 K CB 36.470 -9 K N 121.210 -10 G H 8.730 -10 G C 172.700 -10 G CA 45.480 -10 G N 112.140 -11 D H 8.730 -11 D C 176.600 -11 D CA 54.660 -11 D CB 41.030 -11 D N 120.890 -12 G H 8.120 -12 G C 173.510 -12 G CA 44.430 -12 G N 110.180 -13 P C 176.550 -13 P CA 63.460 -13 P CB 32.670 -14 V H 7.430 -14 V C 175.880 -14 V CA 63.110 -14 V CB 30.680 -14 V N 120.430 -15 Q H 8.040 -15 Q C 174.200 -15 Q CA 53.980 -15 Q CB 32.630 -15 Q N 123.080 -16 G H 8.310 -16 G C 170.830 -16 G CA 46.710 -16 G N 107.330 -17 I H 8.020 -17 I C 173.970 -17 I CA 61.220 -17 I CB 41.090 -17 I N 120.410 -18 I H 8.780 -18 I C 172.480 -18 I CA 57.010 -18 I CB 37.640 -18 I N 126.100 -19 N H 8.770 -19 N C 172.150 -19 N CA 52.360 -19 N CB 40.380 -19 N N 124.170 -20 F H 8.510 -20 F C 176.200 -20 F CA 55.280 -20 F CB 43.200 -20 F N 114.850 -21 E H 9.620 -21 E C 173.650 -21 E CA 56.140 -21 E CB 34.520 -21 E N 122.080 -22 Q H 9.190 -22 Q C 174.570 -22 Q CA 54.560 -22 Q CB 32.470 -22 Q N 129.570 -23 K H 9.210 -23 K C 176.150 -23 K CA 59.720 -23 K CB 33.220 -23 K N 129.710 -24 E H 8.140 -24 E C 177.240 -24 E CA 54.400 -24 E CB 32.440 -24 E N 115.430 -25 S H 8.850 -25 S C 174.470 -25 S CA 61.180 -25 S CB 62.800 -25 S N 118.080 -26 N H 8.340 -26 N C 175.060 -26 N CA 52.990 -26 N CB 38.130 -26 N N 116.810 -27 G H 7.930 -27 G CA 44.620 -27 G N 107.830 -28 P C 176.170 -28 P CA 63.000 -28 P CB 33.020 -29 V H 8.910 -29 V C 175.160 -29 V CA 61.200 -29 V CB 33.590 -29 V N 121.260 -30 K H 9.200 -30 K C 175.190 -30 K CA 56.010 -30 K CB 34.270 -30 K N 128.450 -31 V H 9.220 -31 V C 175.340 -31 V CA 60.590 -31 V CB 33.460 -31 V N 126.810 -32 W H 8.980 -32 W C 173.400 -32 W CA 56.050 -32 W CB 32.290 -32 W N 125.240 -33 G H 8.560 -33 G C 171.330 -33 G CA 44.770 -33 G N 108.380 -34 S H 7.840 -34 S C 172.810 -34 S CA 57.090 -34 S CB 65.480 -34 S N 113.510 -35 I H 8.640 -35 I C 173.050 -35 I CA 60.200 -35 I CB 41.220 -35 I N 123.880 -36 K H 9.030 -36 K C 175.450 -36 K CA 54.510 -36 K CB 35.270 -36 K N 124.010 -37 G H 8.270 -37 G C 174.720 -37 G CA 45.670 -37 G N 105.890 -38 L H 8.240 -38 L C 176.980 -38 L CA 53.540 -38 L CB 44.330 -38 L N 120.520 -39 T H 8.220 -39 T C 176.000 -39 T CA 61.260 -39 T CB 69.870 -39 T N 110.350 -40 E H 8.740 -40 E C 175.990 -40 E CA 57.730 -40 E CB 30.450 -40 E N 125.840 -41 G H 8.700 -41 G C 178.310 -41 G CA 43.270 -41 G N 113.400 -42 L H 7.590 -42 L N 112.170 -46 H C 173.180 -47 V H 8.840 -47 V C 175.630 -47 V CA 61.640 -47 V CB 32.240 -47 V N 121.940 -48 H H 9.520 -48 H C 174.610 -48 H CA 55.780 -48 H CB 31.850 -48 H N 127.930 -49 E H 8.710 -49 E C 175.380 -49 E CA 56.420 -49 E CB 30.640 -49 E N 123.630 -50 E H 8.650 -50 E C 176.030 -50 E CA 56.360 -50 E CB 30.650 -50 E N 121.890 -51 E H 8.600 -51 E C 175.990 -51 E CA 56.890 -51 E CB 30.620 -51 E N 121.560 -52 D H 8.300 -52 D C 176.020 -52 D CA 54.160 -52 D CB 41.250 -52 D N 119.860 -53 N H 8.490 -53 N C 175.950 -53 N CA 53.800 -53 N CB 38.720 -53 N N 119.150 -54 T H 8.250 -54 T C 174.800 -54 T CA 62.850 -54 T CB 69.760 -54 T N 113.130 -55 A H 8.170 -55 A C 178.040 -55 A CA 52.810 -55 A CB 19.040 -55 A N 125.020 -56 G H 8.190 -56 G C 174.350 -56 G CA 45.590 -56 G N 107.200 -57 C H 8.590 -57 C C 174.730 -57 C CA 55.940 -57 C CB 41.030 -57 C N 118.820 -58 T H 8.140 -58 T C 174.430 -58 T CA 62.080 -58 T CB 69.950 -58 T N 113.970 -59 S H 8.380 -59 S C 174.060 -59 S CA 58.500 -59 S CB 63.870 -59 S N 117.970 -60 A H 8.230 -60 A C 177.520 -60 A CA 52.450 -60 A CB 19.620 -60 A N 125.190 -61 G H 8.140 -61 G C 171.870 -61 G CA 44.670 -61 G N 107.600 -62 P C 176.830 -62 P CA 63.330 -62 P CB 32.130 -63 H H 8.460 -63 H C 174.300 -63 H CA 55.550 -63 H CB 29.740 -63 H N 118.330 -64 F H 8.140 -64 F C 174.400 -64 F CA 57.670 -64 F CB 39.870 -64 F N 121.550 -65 N H 8.420 -65 N C 173.310 -65 N CA 50.460 -65 N CB 39.200 -65 N N 122.930 -66 P C 177.070 -66 P CA 63.740 -66 P CB 32.180 -67 L H 8.070 -67 L C 177.610 -67 L CA 55.380 -67 L CB 41.720 -67 L N 119.240 -68 S H 7.900 -68 S C 174.540 -68 S CA 58.570 -68 S CB 63.790 -68 S N 115.000 -69 R H 8.170 -69 R C 176.080 -69 R CA 56.050 -69 R CB 30.710 -69 R N 122.470 -70 K H 8.300 -70 K C 176.320 -70 K CA 56.440 -70 K CB 32.990 -70 K N 121.960 -71 H H 8.450 -71 H C 175.250 -71 H CA 55.830 -71 H CB 30.110 -71 H N 119.860 -72 G H 8.500 -72 G C 174.160 -72 G CA 45.210 -72 G N 110.360 -73 G H 8.290 -73 G C 171.940 -73 G CA 44.580 -73 G N 108.910 -74 P C 177.330 -74 P CA 63.540 -74 P CB 32.250 -75 K H 8.470 -75 K C 176.480 -75 K CA 56.470 -75 K CB 32.790 -75 K N 120.370 -76 D H 8.270 -76 D C 176.210 -76 D CA 54.820 -76 D CB 41.150 -76 D N 121.030 -77 E H 8.310 -77 E C 176.180 -77 E CA 56.660 -77 E CB 30.430 -77 E N 120.260 -78 E H 8.280 -78 E C 175.530 -78 E CA 56.450 -78 E CB 30.210 -78 E N 121.260 -79 R H 8.260 -79 R C 175.550 -79 R CA 55.690 -79 R CB 31.320 -79 R N 121.530 -80 H H 8.500 -80 H C 174.480 -80 H CA 54.990 -80 H CB 29.980 -80 H N 119.940 -85 R C 175.160 -85 R CA 57.320 -86 N H 8.040 -86 N C 175.760 -86 N CA 53.290 -86 N CB 43.530 -86 N N 115.030 -87 V H 8.850 -87 V C 174.280 -87 V CA 59.460 -87 V CB 33.430 -87 V N 112.110 -88 T H 8.480 -88 T C 173.520 -88 T CA 61.800 -88 T CB 70.120 -88 T N 117.430 -89 A H 9.230 -89 A C 177.530 -89 A CA 49.620 -89 A CB 21.260 -89 A N 129.020 -90 D H 8.530 -90 D C 177.090 -90 D CA 52.620 -90 D CB 41.650 -90 D N 124.730 -91 K H 8.180 -91 K C 177.190 -91 K CA 58.560 -91 K CB 31.820 -91 K N 114.920 -92 D H 8.190 -92 D C 176.220 -92 D CA 54.360 -92 D CB 41.560 -92 D N 119.590 -93 G H 8.430 -93 G C 172.850 -93 G CA 47.030 -93 G N 111.180 -94 V H 7.950 -94 V C 176.450 -94 V CA 61.610 -94 V CB 33.040 -94 V N 119.070 -95 A H 9.620 -95 A C 174.700 -95 A CA 50.100 -95 A CB 20.960 -95 A N 131.350 -96 D H 8.580 -96 D C 175.630 -96 D CA 54.150 -96 D CB 42.080 -96 D N 124.790 -97 V H 8.620 -97 V C 176.440 -97 V CA 61.830 -97 V CB 33.910 -97 V N 124.310 -98 S H 8.760 -98 S C 173.030 -98 S CA 58.260 -98 S CB 62.600 -98 S N 123.060 -99 I H 9.390 -99 I C 174.100 -99 I CA 60.190 -99 I CB 43.840 -99 I N 125.870 -100 E H 8.510 -100 E C 174.880 -100 E CA 55.670 -100 E CB 32.250 -100 E N 123.880 -101 D C 175.280 -101 D CA 53.930 -102 S H 8.960 -102 S CA 58.780 -102 S CB 64.190 -102 S N 119.560 -103 V C 177.530 -104 I H 7.800 -104 I C 172.910 -104 I CA 61.510 -104 I CB 39.630 -104 I N 113.780 -105 S H 7.730 -105 S C 173.830 -105 S CA 56.240 -105 S CB 65.540 -105 S N 108.920 -106 L H 8.460 -106 L C 174.530 -106 L CA 54.590 -106 L CB 41.230 -106 L N 121.730 -107 S H 8.220 -107 S C 173.560 -107 S CA 57.320 -107 S CB 65.970 -107 S N 112.100 -108 G H 8.600 -108 G C 175.260 -108 G CA 44.800 -108 G N 108.350 -109 D H 8.610 -109 D C 176.910 -109 D CA 56.460 -109 D CB 40.520 -109 D N 119.330 -110 H H 8.830 -110 H C 173.920 -110 H CA 53.870 -110 H CB 27.850 -110 H N 116.690 -111 A H 7.110 -111 A C 179.320 -111 A CA 52.290 -111 A CB 19.630 -111 A N 121.230 -112 I H 7.820 -112 I C 175.070 -112 I CA 61.860 -112 I N 109.060 -113 I H 6.240 -113 I C 176.820 -113 I CA 61.520 -113 I CB 35.580 -113 I N 118.150 -114 G H 9.210 -114 G C 174.490 -114 G CA 45.090 -114 G N 116.540 -115 R H 7.760 -115 R C 176.150 -115 R CA 55.370 -115 R CB 30.280 -115 R N 118.780 -116 T C 172.910 -116 T CA 62.160 -117 L H 9.060 -117 L C 174.760 -117 L CA 53.530 -117 L CB 44.320 -117 L N 127.850 -120 H C 175.340 -120 H CA 56.420 -121 E H 8.910 -121 E C 176.450 -121 E CA 59.560 -121 E CB 31.570 -121 E N 122.050 -122 K C 176.000 -122 K CA 54.840 -122 K CB 33.090 -123 A H 8.270 -123 A C 177.240 -123 A CA 52.100 -123 A CB 20.000 -123 A N 123.750 -124 D CB 41.180 -125 D C 176.490 -125 D CA 54.060 -125 D CB 41.260 -126 L H 8.550 -126 L C 177.990 -126 L CA 55.800 -126 L CB 41.310 -126 L N 121.160 -127 G H 8.520 -127 G C 174.810 -127 G CA 45.620 -127 G N 108.400 -128 K H 8.040 -128 K C 177.250 -128 K CA 56.390 -128 K CB 32.800 -128 K N 120.160 -129 G H 8.510 -129 G C 174.670 -129 G CA 45.440 -129 G N 109.380 -130 G H 8.330 -130 G C 174.000 -130 G CA 45.430 -130 G N 108.400 -131 N H 8.320 -131 N C 175.500 -131 N CA 53.190 -131 N CB 39.060 -131 N N 117.940 -132 E H 8.600 -132 E C 176.980 -132 E CA 57.540 -132 E CB 29.890 -132 E N 120.650 -133 E H 8.450 -133 E C 177.270 -133 E CA 57.410 -133 E CB 29.320 -133 E N 120.580 -134 S H 8.270 -134 S C 175.380 -134 S CA 59.350 -134 S CB 63.650 -134 S N 115.470 -135 T H 8.010 -135 T C 174.830 -135 T CA 62.550 -135 T CB 69.530 -135 T N 114.110 -136 K H 8.160 -136 K C 176.900 -136 K CA 56.920 -136 K CB 33.080 -136 K N 122.270 -137 T H 8.110 -137 T C 175.260 -137 T CA 61.990 -137 T CB 70.130 -137 T N 112.580 -138 G H 8.370 -138 G C 173.980 -138 G CA 45.620 -138 G N 111.030 -139 N H 8.270 -139 N C 174.940 -139 N CA 53.570 -139 N CB 38.980 -139 N N 117.400 -140 A H 8.260 -140 A C 177.520 -140 A CA 52.880 -140 A CB 18.550 -140 A N 123.180 -141 G H 8.250 -141 G C 174.900 -141 G CA 45.230 -141 G N 106.060 -142 S H 8.780 -142 S C 174.110 -142 S CA 59.270 -142 S CB 64.100 -142 S N 117.270 -143 R H 8.690 -143 R C 175.420 -143 R CA 56.480 -143 R CB 30.620 -143 R N 121.860 -145 A C 175.020 -145 A CA 51.580 -145 A CB 21.670 -146 C H 8.630 -146 C C 173.520 -146 C CA 54.960 -146 C CB 44.910 -146 C N 115.960 -147 G H 8.670 -147 G C 174.150 -147 G CA 46.720 -147 G N 111.440 -148 V H 8.780 -148 V C 176.170 -148 V CA 62.630 -148 V CB 32.640 -148 V N 124.080 -149 I H 8.730 -149 I C 175.680 -149 I CA 62.470 -149 I CB 37.440 -149 I N 128.500 -150 G H 8.870 -150 G C 172.510 -150 G CA 43.720 -150 G N 117.620 -151 I H 8.560 -151 I C 175.430 -151 I CA 61.510 -151 I CB 38.320 -151 I N 120.910 -152 A H 8.310 -152 A C 175.370 -152 A CA 51.200 -152 A CB 20.550 -152 A N 130.840 -153 Q H 8.050 -153 Q C 180.690 -153 Q CA 57.400 -153 Q CB 30.590 -153 Q N 124.670 - -S2 -1 0.871019325076 A -2 0.875838136753 T -3 0.891378432303 K -4 0.909119507078 A -5 0.915557812104 V -6 0.894568330478 A -7 0.856578133404 V -8 0.828879569543 L -9 0.823410019846 K -10 0.825452985652 G -11 0.811929585158 D -12 0.767177153331 G -13 0.757421142447 P -14 0.780165788563 V -15 0.836274004991 Q -16 0.87334225353 G -17 0.883680258603 I -18 0.893884240393 I -19 0.886194412443 N -20 0.887444490753 F -21 0.882717350889 E -22 0.884594294928 Q -23 0.87000727643 K -24 0.834312556658 E -25 0.778062204221 S -26 0.71660928024 N -27 0.706351716521 G -28 0.725409871154 P -29 0.783905797235 V -30 0.823432192302 K -31 0.858559484122 V -32 0.870638047235 W -33 0.867773198219 G -34 0.866398252631 S -35 0.861047300443 I -36 0.845410499071 K -37 0.793628547343 G -38 0.760090645134 L -39 0.762187053719 T -40 0.815051174744 E -41 0.87627853907 G -42 0.912964275889 L -87 0.914438580788 V -98 0.760366520661 S -117 0.919040871215 L -129 0.388543210728 G - -pH -6.30 diff --git a/train_model/shifts/R201_bmr62.tab b/train_model/shifts/R201_bmr62.tab deleted file mode 100644 index ceb8b4c..0000000 --- a/train_model/shifts/R201_bmr62.tab +++ /dev/null @@ -1,354 +0,0 @@ -DATA SEQUENCE KIIHLTDDSFDTDVLKADGAILVDFWAEWCGCKMIAILDEIADEYQGKLTVAKLNIDQNGTAKYGIRGITLLLFKNGEVAATKVGAKSKGQLKE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -3 K H 8.410 -3 K HA 4.320 -3 K HB2 1.920 -3 K HB3 1.680 -4 I H 7.550 -4 I HA 4.380 -4 I HB 1.740 -5 I H 8.460 -5 I HA 4.230 -5 I HB 1.740 -6 H H 8.990 -6 H HA 4.930 -6 H HB2 3.210 -6 H HB3 3.160 -7 L H 8.700 -7 L HA 4.430 -7 L HB2 1.810 -7 L HB3 1.810 -8 T H 8.120 -8 T HA 4.820 -8 T HB 4.520 -9 D H 8.260 -9 D HA 4.740 -9 D HB2 2.750 -9 D HB3 2.800 -10 D H 8.260 -10 D HA 4.590 -10 D HB2 2.650 -10 D HB3 2.710 -11 S H 8.260 -11 S HA 4.630 -11 S HB2 4.360 -11 S HB3 4.360 -12 F H 7.730 -12 F HA 3.690 -12 F HB2 3.200 -12 F HB3 3.330 -13 D H 8.760 -13 D HA 4.270 -13 D HB2 2.740 -13 D HB3 2.820 -14 T H 7.820 -14 T HA 3.800 -14 T HB 4.080 -15 D H 8.460 -15 D HA 4.270 -15 D HB2 2.270 -15 D HB3 2.270 -16 V H 7.610 -16 V HA 3.790 -16 V HB 0.700 -17 L H 7.020 -17 L HA 3.890 -17 L HB2 1.580 -17 L HB3 1.580 -18 K H 7.440 -18 K HA 4.400 -18 K HB2 1.820 -18 K HB3 1.820 -19 A H 6.640 -19 A HA 4.230 -19 A HB 1.270 -20 D H 8.520 -20 D HA 4.740 -20 D HB2 2.620 -20 D HB3 2.690 -21 G H 8.160 -21 G HA2 4.020 -21 G HA3 4.020 -22 A H 8.450 -22 A HA 5.200 -22 A HB 1.410 -23 I H 9.020 -23 I HA 5.160 -23 I HB 1.740 -24 L H 9.260 -24 L HA 5.240 -24 L HB2 2.030 -24 L HB3 2.030 -25 V H 9.800 -25 V HA 4.550 -25 V HB 2.240 -26 D H 8.910 -26 D HA 5.240 -26 D HB2 2.870 -26 D HB3 2.870 -27 F H 9.000 -27 F HA 5.330 -27 F HB2 2.790 -27 F HB3 3.330 -28 W H 8.660 -28 W HA 5.170 -28 W HB2 3.080 -28 W HB3 3.160 -29 A H 6.590 -29 A HA 3.330 -29 A HB 0.350 -30 E H 9.360 -30 E HA 4.200 -30 E HB2 2.060 -30 E HB3 2.100 -31 W H 6.690 -31 W HA 4.610 -31 W HB2 3.220 -31 W HB3 3.220 -32 C H 6.880 -32 C HA 4.740 -32 C HB2 2.780 -32 C HB3 2.910 -33 G H 9.610 -33 G HA2 4.340 -33 G HA3 4.070 -35 C H 8.250 -35 C HA 4.430 -35 C HB2 3.400 -35 C HB3 3.400 -36 K H 7.970 -36 K HA 4.090 -36 K HB2 2.000 -36 K HB3 2.120 -37 M H 7.660 -37 M HA 4.290 -37 M HB2 2.220 -37 M HB3 2.240 -38 I H 7.230 -38 I HA 4.410 -38 I HB 1.960 -39 A H 7.230 -39 A HA 3.850 -39 A HB 1.340 -41 I H 6.710 -41 I HA 3.850 -41 I HB 2.030 -42 L H 7.940 -42 L HA 3.850 -42 L HB2 1.900 -42 L HB3 1.900 -43 D H 7.330 -43 D HA 4.310 -43 D HB2 2.690 -43 D HB3 2.800 -44 E H 7.290 -44 E HA 4.270 -44 E HB2 2.070 -44 E HB3 2.240 -45 I H 8.560 -45 I HA 3.990 -45 I HB 2.160 -46 A H 8.600 -46 A HA 3.970 -46 A HB 1.440 -47 D H 7.170 -47 D HA 4.570 -47 D HB2 2.850 -47 D HB3 2.850 -48 E H 8.580 -48 E HA 4.060 -48 E HB2 2.020 -48 E HB3 2.160 -49 Y H 8.760 -49 Y HA 4.400 -49 Y HB2 2.820 -49 Y HB3 2.820 -50 Q H 7.120 -50 Q HA 4.370 -50 Q HB2 2.270 -50 Q HB3 2.360 -51 G H 9.270 -51 G HA2 4.430 -51 G HA3 3.760 -52 K H 8.220 -52 K HA 4.650 -52 K HB2 1.900 -52 K HB3 1.900 -53 L H 7.890 -53 L HA 4.820 -53 L HB2 1.790 -53 L HB3 1.790 -54 T H 8.170 -54 T HA 4.660 -54 T HB 3.970 -55 V H 9.960 -55 V HA 4.630 -55 V HB 2.000 -56 A H 9.320 -56 A HA 5.410 -56 A HB 1.030 -57 K H 8.700 -57 K HA 5.140 -57 K HB2 1.600 -57 K HB3 1.600 -58 L H 8.830 -58 L HA 4.620 -58 L HB2 1.320 -58 L HB3 1.320 -59 N H 9.090 -59 N HA 4.000 -59 N HB2 2.210 -59 N HB3 2.690 -60 I H 8.560 -60 I HA 4.270 -60 I HB 2.240 -61 D H 7.800 -61 D HA 4.640 -61 D HB2 2.710 -61 D HB3 2.920 -62 Q H 7.260 -62 Q HA 4.230 -62 Q HB2 1.780 -62 Q HB3 2.220 -63 N H 7.410 -63 N HA 5.190 -63 N HB2 2.720 -63 N HB3 2.800 -65 G H 10.280 -65 G HA2 4.000 -65 G HA3 3.700 -66 T H 7.900 -66 T HA 3.800 -66 T HB 3.780 -67 A H 9.760 -67 A HA 3.890 -67 A HB 1.340 -69 K H 7.400 -69 K HA 3.900 -69 K HB2 1.490 -69 K HB3 1.830 -70 Y H 7.350 -70 Y HA 4.440 -70 Y HB2 3.440 -70 Y HB3 3.440 -71 G H 7.550 -71 G HA2 3.850 -71 G HA3 3.780 -72 I H 7.170 -72 I HA 3.790 -72 I HB 1.530 -73 R H 8.600 -73 R HA 4.440 -73 R HB2 1.630 -73 R HB3 1.670 -74 G H 7.710 -74 G HA2 4.250 -74 G HA3 3.790 -75 I H 8.300 -75 I HA 4.740 -75 I HB 1.920 -77 T H 7.800 -77 T HA 4.930 -77 T HB 3.900 -78 L H 9.300 -78 L HA 5.770 -78 L HB2 1.700 -78 L HB3 1.770 -79 L H 9.120 -79 L HA 5.140 -79 L HB2 1.870 -79 L HB3 1.870 -80 L H 8.890 -80 L HA 5.320 -80 L HB2 1.960 -80 L HB3 1.960 -81 F H 10.000 -81 F HA 5.200 -81 F HB2 2.870 -81 F HB3 2.930 -82 K H 8.820 -82 K HA 4.620 -82 K HB2 1.620 -82 K HB3 1.770 -83 N H 9.410 -83 N HA 4.620 -83 N HB2 2.860 -83 N HB3 3.130 -84 G H 9.620 -84 G HA2 4.400 -84 G HA3 3.790 -85 E H 7.880 -85 E HA 4.950 -85 E HB2 1.960 -85 E HB3 2.110 -86 V H 8.840 -86 V HA 3.160 -86 V HB 1.870 -87 A H 9.680 -87 A HA 4.530 -87 A HB 1.330 -88 A H 7.720 -88 A HA 4.640 -88 A HB 1.340 -89 T H 8.550 -89 T HA 5.160 -89 T HB 3.840 -90 K H 9.050 -90 K HA 4.520 -90 K HB2 1.220 -90 K HB3 1.220 -91 V H 8.660 -91 V HA 4.600 -91 V HB 1.950 -92 G H 8.190 -92 G HA2 4.400 -92 G HA3 3.650 -93 A H 8.220 -93 A HA 3.990 -93 A HB 1.370 -94 K H 6.780 -94 K HA 4.710 -94 K HB2 1.560 -94 K HB3 1.610 -95 S H 8.420 -95 S HA 4.640 -95 S HB2 3.960 -95 S HB3 3.960 -96 K H 9.340 -96 K HA 3.830 -96 K HB2 1.880 -96 K HB3 1.960 -97 G H 8.830 -97 G HA2 3.960 -97 G HA3 3.800 -98 Q H 7.760 -98 Q HA 4.160 -98 Q HB2 2.300 -98 Q HB3 2.470 -99 L H 8.600 -99 L HA 4.120 -99 L HB2 1.480 -99 L HB3 1.910 -100 K H 8.760 -100 K HA 3.970 -100 K HB2 1.830 -100 K HB3 2.020 -101 E H 7.860 -101 E HA 4.080 -101 E HB2 2.110 -101 E HB3 2.160 - -S2 -13 0.883732997632 D -32 0.738295998094 C -41 0.827809291925 I -43 0.752190770203 D -44 0.556189223791 E -59 0.936579747632 N -65 0.713663173987 G - -pH -5.70 diff --git a/train_model/shifts/R202_bmr1812.tab b/train_model/shifts/R202_bmr1812.tab deleted file mode 100644 index 058f472..0000000 --- a/train_model/shifts/R202_bmr1812.tab +++ /dev/null @@ -1,107 +0,0 @@ -DATA SEQUENCE KIIHLTDDSFDTDVLKADGAILVDFWAEWGCKMAILDEIADEYQGKLTVAKLNIDNGAKYGIRITLLLFKNGEVAATKVGALSKGQLKEFLDAN - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -3 K N 119.340 -4 I N 120.240 -5 I N 126.140 -6 H N 125.940 -7 L N 124.340 -8 T N 107.940 -9 D N 119.540 -10 D N 115.840 -11 S N 116.940 -12 F N 125.040 -13 D N 116.840 -14 T N 112.040 -15 D N 118.240 -16 V N 112.940 -17 L N 115.940 -18 K N 114.940 -19 A N 122.140 -20 D N 120.740 -21 G N 108.240 -22 A N 123.140 -23 I N 123.340 -24 L N 130.240 -25 V N 126.240 -26 D N 124.040 -27 F N 128.740 -28 W N 119.540 -29 A N 117.540 -30 E N 120.340 -31 W N 110.840 -33 G N 119.640 -35 C N 113.040 -36 K N 120.640 -37 M N 116.740 -39 A N 124.840 -41 I N 116.440 -42 L N 119.140 -43 D N 118.240 -44 E N 117.940 -45 I N 121.440 -46 A N 122.040 -47 D N 114.840 -48 E N 120.140 -49 Y N 115.040 -50 Q N 121.040 -51 G N 115.040 -52 K N 117.740 -53 L N 119.040 -54 T N 123.040 -55 V N 129.440 -56 A N 128.940 -57 K N 117.940 -58 L N 123.140 -59 N N 126.340 -60 I N 122.440 -61 D N 121.540 -63 N N 116.040 -65 G N 111.940 -67 A N 123.740 -69 K N 116.640 -70 Y N 114.240 -71 G N 107.640 -72 I N 118.740 -73 R N 127.640 -75 I N 113.840 -77 T N 118.240 -78 L N 126.740 -79 L N 121.740 -80 L N 124.940 -81 F N 128.040 -82 K N 117.040 -83 N N 123.840 -84 G N 104.040 -85 E N 118.340 -86 V N 122.640 -87 A N 132.840 -88 A N 116.940 -89 T N 114.940 -90 K N 125.840 -91 V N 125.040 -92 G N 113.240 -93 A N 118.040 -94 L N 119.340 -95 S N 120.240 -96 K N 121.240 -97 G N 105.040 -98 Q N 120.340 -99 L N 123.040 -100 K N 119.340 -101 E N 117.440 -102 F N 119.840 -103 L N 120.640 -104 D N 119.640 -105 A N 118.040 -106 N N 112.840 - -S2 -13 0.875917599848 D -77 0.935371655554 T -93 0.936562990585 A - -pH -5.70 diff --git a/train_model/shifts/R203_bmr390.tab b/train_model/shifts/R203_bmr390.tab deleted file mode 100644 index fcab262..0000000 --- a/train_model/shifts/R203_bmr390.tab +++ /dev/null @@ -1,500 +0,0 @@ -DATA SEQUENCE AQKSPAELKSIFEKYAAKEGDPNQLSKEELKQLIQAEFPSLLKGPRTLDDLFQELDKNGDGEVSFEEFQVLVKKISQ - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - --1 A H 8.450 --1 A HA 4.380 --1 A HB 1.410 -0 Q H 8.280 -0 Q HA 4.360 -0 Q HB2 1.980 -0 Q HB3 2.090 -0 Q HG2 2.370 -0 Q HG3 2.370 -1 K H 8.500 -1 K HA 4.570 -1 K HB2 1.790 -1 K HB3 1.790 -1 K HG2 1.560 -1 K HG3 1.560 -1 K HD2 1.710 -1 K HD3 1.710 -1 K HE2 2.990 -1 K HE3 2.990 -2 S H 9.090 -2 S HA 4.780 -2 S HB2 4.390 -2 S HB3 4.060 -3 P HA 4.340 -3 P HB2 1.990 -3 P HB3 2.490 -3 P HG2 2.070 -3 P HG3 2.240 -3 P HD2 3.930 -3 P HD3 3.980 -4 A H 8.220 -4 A HA 4.160 -4 A HB 1.430 -5 E H 7.990 -5 E HA 4.140 -5 E HB2 2.070 -5 E HB3 2.410 -5 E HG2 2.310 -5 E HG3 2.430 -6 L H 8.590 -6 L HA 4.250 -6 L HB2 2.190 -6 L HB3 1.710 -6 L HG 1.900 -6 L HD1 0.980 -6 L HD2 1.050 -7 K H 8.240 -7 K HA 3.970 -7 K HB2 1.760 -7 K HB3 1.940 -7 K HG2 1.190 -7 K HG3 0.800 -7 K HD2 1.290 -7 K HD3 1.340 -7 K HE2 2.570 -7 K HE3 2.630 -8 S H 7.850 -8 S HA 4.280 -8 S HB2 4.010 -8 S HB3 4.010 -9 I H 8.230 -9 I HA 3.830 -9 I HB 2.170 -9 I HG12 1.190 -9 I HG13 2.000 -9 I HG2 1.140 -9 I HD1 0.940 -10 F H 8.410 -10 F HA 3.540 -10 F HB2 2.710 -10 F HB3 3.330 -10 F HD1 6.350 -10 F HD2 6.350 -10 F HE1 7.110 -10 F HE2 7.110 -10 F HZ 7.620 -11 E H 8.550 -11 E HA 3.750 -11 E HB2 1.940 -11 E HB3 2.110 -11 E HG2 2.330 -11 E HG3 2.680 -12 K H 7.750 -12 K HA 3.820 -12 K HB2 1.800 -12 K HB3 1.750 -12 K HG2 1.100 -12 K HG3 0.480 -12 K HD2 1.410 -12 K HD3 1.450 -12 K HE2 2.680 -12 K HE3 2.680 -13 Y H 7.220 -13 Y HA 3.980 -13 Y HB2 2.420 -13 Y HB3 2.800 -13 Y HD1 7.390 -13 Y HD2 7.390 -13 Y HE1 6.730 -13 Y HE2 6.730 -14 A H 8.360 -14 A HA 3.780 -14 A HB 0.420 -15 A H 6.910 -15 A HA 4.300 -15 A HB 1.420 -16 K H 7.170 -16 K HA 3.850 -16 K HB2 1.900 -16 K HB3 2.170 -16 K HG2 1.470 -16 K HG3 1.470 -16 K HD2 1.760 -16 K HD3 1.710 -16 K HE2 2.750 -16 K HE3 2.910 -17 E H 9.700 -17 E HA 4.720 -17 E HB2 1.880 -17 E HB3 2.000 -17 E HG2 1.920 -17 E HG3 2.220 -18 G H 9.010 -18 G HA2 3.970 -18 G HA3 3.640 -19 D H 8.320 -19 D HA 4.680 -19 D HB2 2.630 -19 D HB3 2.860 -20 P HA 4.800 -20 P HB2 2.020 -20 P HB3 2.220 -20 P HG2 1.870 -20 P HG3 2.070 -20 P HD2 3.980 -20 P HD3 3.980 -21 N H 9.010 -21 N HA 4.960 -21 N HB2 2.700 -21 N HB3 3.020 -21 N HD21 6.960 -21 N HD22 7.940 -22 Q H 7.230 -22 Q HA 5.110 -22 Q HB2 1.830 -22 Q HB3 2.010 -22 Q HG2 2.110 -22 Q HG3 2.260 -22 Q HE21 6.580 -22 Q HE22 7.460 -23 L H 9.550 -23 L HA 5.480 -23 L HB2 1.550 -23 L HB3 2.070 -23 L HG 1.280 -23 L HD1 0.340 -23 L HD2 0.730 -24 S H 10.090 -24 S HA 4.810 -24 S HB2 4.180 -24 S HB3 4.350 -25 K H 8.710 -25 K HA 3.450 -25 K HB2 0.450 -25 K HB3 1.290 -25 K HG2 0.650 -25 K HG3 0.980 -25 K HD2 1.330 -25 K HD3 1.380 -25 K HE2 2.560 -25 K HE3 2.570 -26 E H 7.980 -26 E HA 4.010 -26 E HB2 1.830 -26 E HB3 2.000 -26 E HG2 2.140 -26 E HG3 2.370 -27 E H 7.730 -27 E HA 3.900 -27 E HB2 1.860 -27 E HB3 2.340 -27 E HG2 1.890 -27 E HG3 2.280 -28 L H 8.820 -28 L HA 4.060 -28 L HB2 1.590 -28 L HB3 2.230 -28 L HG 1.770 -28 L HD1 1.080 -28 L HD2 1.120 -29 K H 8.410 -29 K HA 3.610 -29 K HB2 1.850 -29 K HB3 2.090 -29 K HG2 1.180 -29 K HG3 1.330 -29 K HD2 1.630 -29 K HD3 1.630 -29 K HE2 2.820 -29 K HE3 2.820 -30 Q H 7.790 -30 Q HA 3.870 -30 Q HB2 2.000 -30 Q HB3 2.180 -30 Q HG2 2.430 -30 Q HG3 2.690 -30 Q HE21 6.790 -30 Q HE22 7.690 -31 L H 8.020 -31 L HA 2.330 -31 L HB2 1.180 -31 L HB3 1.710 -31 L HG 1.270 -31 L HD1 0.800 -31 L HD2 0.920 -32 I H 8.830 -32 I HA 3.460 -32 I HB 1.900 -32 I HG12 1.220 -32 I HG13 1.770 -32 I HG2 0.890 -32 I HD1 0.750 -33 Q H 8.380 -33 Q HA 3.780 -33 Q HB2 1.950 -33 Q HB3 2.100 -33 Q HG2 2.320 -33 Q HG3 2.530 -33 Q HE21 6.800 -33 Q HE22 7.170 -34 A H 7.440 -34 A HA 4.270 -34 A HB 1.540 -35 E H 8.210 -35 E HA 4.330 -35 E HB2 1.310 -35 E HB3 1.320 -35 E HG2 2.120 -35 E HG3 2.480 -36 F H 8.380 -36 F HA 5.250 -36 F HB2 2.730 -36 F HB3 3.360 -36 F HD1 7.130 -36 F HD2 7.130 -36 F HE1 7.130 -36 F HE2 7.130 -36 F HZ 6.980 -37 P HA 4.120 -37 P HB2 1.230 -37 P HB3 2.450 -37 P HG2 1.900 -37 P HG3 1.950 -37 P HD2 3.130 -37 P HD3 3.510 -38 S H 8.400 -38 S HA 4.180 -38 S HB2 3.900 -38 S HB3 3.980 -39 L H 8.060 -39 L HA 4.130 -39 L HB2 1.480 -39 L HB3 1.860 -39 L HG 1.770 -39 L HD1 0.750 -39 L HD2 0.790 -40 L H 7.400 -40 L HA 4.440 -40 L HB2 1.700 -40 L HB3 1.740 -40 L HG 1.550 -40 L HD1 0.790 -40 L HD2 0.950 -41 K H 7.350 -41 K HA 4.470 -41 K HB2 1.730 -41 K HB3 1.970 -41 K HG2 1.400 -41 K HG3 1.570 -41 K HD2 1.650 -41 K HD3 1.650 -41 K HE2 2.960 -41 K HE3 2.960 -42 G H 8.040 -42 G HA2 4.220 -42 G HA3 4.120 -43 P HA 4.420 -43 P HB2 2.030 -43 P HB3 2.260 -43 P HG2 2.040 -43 P HG3 1.940 -43 P HD2 3.570 -43 P HD3 3.740 -44 R H 7.990 -44 R HA 4.640 -44 R HB2 1.770 -44 R HB3 1.920 -44 R HG2 1.650 -44 R HG3 1.650 -44 R HD2 3.150 -44 R HD3 3.170 -44 R HE 7.490 -45 T H 8.360 -45 T HA 4.280 -45 T HB 4.480 -45 T HG2 1.380 -46 L H 8.820 -46 L HA 3.990 -46 L HB2 1.720 -46 L HB3 1.830 -46 L HG 1.660 -46 L HD1 0.940 -46 L HD2 0.940 -47 D H 8.030 -47 D HA 4.220 -47 D HB2 2.550 -47 D HB3 2.680 -48 D H 7.890 -48 D HA 4.350 -48 D HB2 2.680 -48 D HB3 2.880 -49 L H 8.390 -49 L HA 4.130 -49 L HB2 1.700 -49 L HB3 1.760 -49 L HG 1.600 -49 L HD1 0.810 -49 L HD2 0.800 -50 F H 8.980 -50 F HA 3.640 -50 F HB2 2.990 -50 F HB3 3.220 -51 Q H 7.840 -51 Q HA 3.970 -51 Q HB2 2.170 -51 Q HB3 2.210 -51 Q HG2 2.460 -51 Q HG3 2.560 -52 E H 7.670 -52 E HA 3.880 -52 E HB2 1.880 -52 E HB3 2.060 -52 E HG2 1.970 -52 E HG3 2.260 -53 L H 7.930 -53 L HA 4.140 -53 L HB2 1.140 -53 L HB3 1.640 -53 L HG 2.000 -53 L HD1 0.730 -53 L HD2 0.820 -54 D H 7.930 -54 D HA 4.550 -54 D HB2 1.570 -54 D HB3 2.480 -55 K H 8.050 -55 K HA 4.040 -55 K HB2 1.850 -55 K HB3 1.860 -55 K HG2 1.500 -55 K HG3 1.690 -55 K HD2 1.730 -55 K HD3 1.740 -55 K HE2 3.050 -55 K HE3 3.090 -56 N H 7.920 -56 N HA 4.810 -56 N HB2 2.850 -56 N HB3 3.290 -56 N HD21 6.630 -56 N HD22 8.040 -57 G H 7.580 -57 G HA2 3.830 -57 G HA3 3.800 -58 D H 8.220 -58 D HA 4.630 -58 D HB2 2.460 -58 D HB3 3.130 -59 G H 10.480 -59 G HA2 4.280 -59 G HA3 3.700 -60 E H 7.770 -60 E HA 5.130 -60 E HB2 1.440 -60 E HB3 1.900 -60 E HG2 2.000 -60 E HG3 2.180 -61 V H 10.380 -61 V HA 5.120 -61 V HB 2.340 -61 V HG1 0.510 -61 V HG2 1.240 -62 S H 9.550 -62 S HA 4.880 -62 S HB2 4.220 -62 S HB3 4.530 -63 F H 9.610 -63 F HA 3.320 -63 F HB2 2.430 -63 F HB3 2.650 -63 F HD1 6.490 -63 F HD2 6.490 -63 F HE1 7.120 -63 F HE2 7.120 -63 F HZ 7.350 -64 E H 8.470 -64 E HA 3.860 -64 E HB2 1.890 -64 E HB3 2.050 -64 E HG2 2.250 -64 E HG3 2.330 -65 E H 7.980 -65 E HA 4.070 -65 E HB2 2.380 -65 E HB3 2.560 -65 E HG2 2.600 -65 E HG3 2.600 -66 F H 8.910 -66 F HA 3.970 -66 F HB2 3.140 -66 F HB3 3.300 -66 F HD1 6.910 -66 F HD2 6.910 -66 F HE1 7.200 -66 F HE2 7.200 -66 F HZ 7.140 -67 Q H 7.600 -67 Q HA 3.440 -67 Q HB2 1.890 -67 Q HB3 1.950 -67 Q HG2 2.120 -67 Q HG3 2.300 -67 Q HE21 5.770 -67 Q HE22 6.150 -68 V H 7.070 -68 V HA 3.540 -68 V HB 1.960 -68 V HG1 0.810 -68 V HG2 1.010 -69 L H 7.150 -69 L HA 3.720 -69 L HB2 1.250 -69 L HB3 1.320 -69 L HG 1.210 -69 L HD1 0.480 -69 L HD2 0.690 -70 V H 6.840 -70 V HA 3.150 -70 V HB 1.970 -70 V HG1 0.600 -70 V HG2 0.740 -71 K H 7.440 -71 K HA 4.000 -71 K HB2 1.750 -71 K HB3 1.830 -71 K HG2 1.380 -71 K HG3 1.450 -71 K HD2 1.580 -71 K HD3 1.580 -71 K HE2 2.880 -71 K HE3 2.880 -72 K H 7.480 -72 K HA 4.120 -72 K HB2 1.830 -72 K HB3 1.830 -72 K HG2 1.350 -72 K HG3 1.470 -72 K HD2 1.420 -72 K HD3 1.580 -72 K HE2 2.690 -72 K HE3 2.810 -73 I H 7.410 -73 I HA 4.070 -73 I HB 1.840 -73 I HG12 0.830 -73 I HG13 1.220 -73 I HG2 0.640 -73 I HD1 0.290 -74 S H 7.690 -74 S HA 4.510 -74 S HB2 3.850 -74 S HB3 3.850 -75 Q H 7.700 -75 Q HA 4.140 -75 Q HB2 1.930 -75 Q HB3 2.090 -75 Q HG2 2.300 -75 Q HG3 2.300 - -S2 -59 0.83592508529 G -70 0.952091551076 V - -pH -6.00 diff --git a/train_model/shifts/R204_bmr6699.tab b/train_model/shifts/R204_bmr6699.tab deleted file mode 100644 index ba874dc..0000000 --- a/train_model/shifts/R204_bmr6699.tab +++ /dev/null @@ -1,577 +0,0 @@ -DATA SEQUENCE KSPEELKGIFEKYAAKEGDPNQLSKEELKLLLQTEFPSLLKGMSTLDELFEELDKNGDGEVSFEEFQVLVKKISQ - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - -1 K HA 4.530 -1 K C 175.590 -1 K CA 55.510 -1 K CB 34.060 -2 S H 9.020 -2 S HA 4.740 -2 S C 173.290 -2 S CA 56.360 -2 S CB 63.490 -2 S N 119.230 -3 P HA 4.240 -3 P C 179.600 -3 P CA 65.880 -3 P CB 31.600 -4 E H 8.720 -4 E HA 4.000 -4 E C 179.790 -4 E CA 59.860 -4 E CB 28.600 -4 E CG 36.530 -4 E CD 184.070 -4 E N 117.660 -5 E H 8.030 -5 E HA 4.080 -5 E C 180.070 -5 E CA 58.650 -5 E CB 30.070 -5 E CG 37.210 -5 E CD 183.350 -5 E N 121.730 -6 L H 8.490 -6 L HA 4.190 -6 L C 178.480 -6 L CA 57.820 -6 L CB 41.760 -6 L N 120.050 -7 K H 8.210 -7 K HA 3.870 -7 K C 177.990 -7 K CA 59.750 -7 K CB 31.960 -7 K N 120.900 -8 G H 7.840 -8 G HA2 3.840 -8 G HA3 3.840 -8 G C 177.170 -8 G CA 46.930 -8 G N 105.140 -9 I H 7.990 -9 I HA 3.810 -9 I C 176.780 -9 I CA 65.400 -9 I CB 38.500 -9 I N 122.490 -10 F H 8.370 -10 F HA 3.420 -10 F C 176.430 -10 F CA 62.740 -10 F CB 39.130 -10 F N 119.890 -11 E H 8.470 -11 E HA 3.670 -11 E C 179.160 -11 E CA 58.950 -11 E CB 29.270 -11 E CG 36.790 -11 E CD 182.930 -11 E N 114.880 -12 K H 7.650 -12 K HA 3.880 -12 K C 178.070 -12 K CA 58.860 -12 K CB 31.990 -12 K N 118.620 -13 Y H 7.170 -13 Y HA 3.940 -13 Y C 176.530 -13 Y CA 61.130 -13 Y CB 39.570 -13 Y N 114.470 -14 A H 8.370 -14 A HA 3.790 -14 A C 179.160 -14 A CA 53.840 -14 A CB 17.490 -14 A N 119.130 -15 A H 6.830 -15 A HA 4.170 -15 A C 177.650 -15 A CA 52.280 -15 A CB 18.760 -15 A N 116.900 -16 K H 7.120 -16 K HA 3.790 -16 K C 177.180 -16 K CA 59.770 -16 K N 119.770 -17 E H 9.600 -17 E HA 4.630 -17 E C 176.190 -17 E CA 53.900 -17 E CB 32.830 -17 E CG 34.720 -17 E CD 183.940 -17 E N 115.840 -18 G H 8.910 -18 G HA2 3.800 -18 G HA3 3.610 -18 G C 173.750 -18 G CA 45.750 -18 G N 112.840 -19 D H 8.530 -19 D HA 4.630 -19 D C 177.510 -19 D CA 51.970 -19 D CB 41.330 -19 D CG 179.530 -19 D N 127.200 -20 P HA 4.840 -20 P C 174.700 -20 P CA 63.790 -20 P CB 31.000 -21 N H 9.060 -21 N HA 4.970 -21 N HD21 6.920 -21 N HD22 7.930 -21 N C 173.570 -21 N CA 52.040 -21 N CB 40.080 -21 N CG 177.860 -21 N N 116.040 -21 N ND2 114.860 -22 Q H 7.080 -22 Q HA 4.860 -22 Q HE21 6.190 -22 Q HE22 7.340 -22 Q C 174.940 -22 Q CA 53.860 -22 Q CB 33.720 -22 Q CG 32.060 -22 Q CD 178.450 -22 Q N 114.530 -22 Q NE2 108.360 -23 L H 9.610 -23 L HA 5.350 -23 L C 177.010 -23 L CA 53.250 -23 L CB 44.070 -23 L N 126.440 -24 S H 10.070 -24 S HA 4.860 -24 S C 175.150 -24 S CA 56.150 -24 S CB 65.660 -24 S N 121.860 -25 K H 8.700 -25 K HA 3.380 -25 K C 178.130 -25 K CA 61.190 -25 K CB 30.800 -25 K N 122.140 -26 E H 8.040 -26 E HA 3.880 -26 E C 179.740 -26 E CA 58.980 -26 E CB 29.030 -26 E CG 35.970 -26 E CD 184.950 -26 E N 117.270 -27 E H 7.630 -27 E HA 3.910 -27 E C 178.940 -27 E CA 59.190 -27 E CB 30.300 -27 E CG 36.800 -27 E CD 185.220 -27 E N 119.590 -28 L H 8.650 -28 L HA 3.990 -28 L C 177.640 -28 L CA 57.520 -28 L N 119.020 -29 K H 8.340 -29 K HA 3.570 -29 K C 177.650 -29 K CA 60.480 -29 K CB 31.680 -29 K N 119.680 -30 L H 7.470 -30 L HA 4.070 -30 L C 178.980 -30 L CA 57.550 -30 L CB 41.750 -30 L N 117.880 -31 L H 8.020 -31 L HA 2.140 -31 L C 179.400 -31 L CA 58.850 -31 L CB 42.420 -31 L N 123.790 -32 L H 8.750 -32 L HA 3.790 -32 L C 178.600 -32 L CA 58.570 -32 L CB 41.440 -32 L N 119.700 -33 Q H 8.460 -33 Q HA 3.750 -33 Q HE21 6.710 -33 Q HE22 7.290 -33 Q C 177.440 -33 Q CA 58.650 -33 Q CB 28.820 -33 Q CG 34.310 -33 Q CD 179.960 -33 Q N 114.090 -33 Q NE2 110.480 -34 T H 7.490 -34 T HA 3.980 -34 T C 175.540 -34 T CA 65.430 -34 T CB 69.670 -34 T N 110.440 -35 E H 8.340 -35 E HA 4.110 -35 E C 176.870 -35 E CA 56.370 -35 E CB 30.120 -35 E CG 34.080 -35 E CD 181.220 -35 E N 115.750 -36 F H 7.750 -36 F HA 5.130 -36 F C 173.480 -36 F CA 54.730 -36 F CB 40.930 -36 F N 114.400 -37 P HA 4.100 -37 P C 179.650 -37 P CA 65.340 -37 P CB 30.900 -38 S H 8.350 -38 S HA 4.170 -38 S C 176.360 -38 S CA 60.310 -38 S CB 62.530 -38 S N 113.430 -39 L H 7.870 -39 L HA 4.100 -39 L C 178.230 -39 L CA 56.820 -39 L CB 41.860 -39 L N 122.180 -40 L H 7.630 -40 L HA 4.290 -40 L C 177.060 -40 L CA 54.560 -40 L CB 41.230 -40 L N 116.650 -41 K H 7.380 -41 K HA 4.280 -41 K C 176.820 -41 K CA 56.310 -41 K CB 32.200 -41 K N 120.020 -42 G H 8.010 -42 G HA2 4.000 -42 G HA3 3.900 -42 G C 174.470 -42 G CA 44.860 -42 G N 108.710 -43 M H 8.290 -43 M HA 4.370 -43 M C 176.990 -43 M CA 56.180 -43 M CB 32.580 -43 M N 119.900 -44 S H 8.210 -44 S HA 4.540 -44 S C 174.730 -44 S CA 58.690 -44 S CB 63.400 -44 S N 115.300 -45 T H 7.940 -45 T HA 4.330 -45 T C 175.200 -45 T CA 61.490 -45 T CB 70.730 -45 T N 113.230 -46 L H 8.600 -46 L HA 3.930 -46 L C 178.090 -46 L CA 57.660 -46 L CB 41.050 -46 L N 122.490 -47 D H 8.120 -47 D HA 4.100 -47 D C 178.700 -47 D CA 57.940 -47 D CB 40.120 -47 D CG 179.730 -47 D N 116.940 -48 E H 7.670 -48 E HA 4.040 -48 E C 179.450 -48 E CA 58.710 -48 E CB 28.950 -48 E CG 36.550 -48 E CD 183.830 -48 E N 118.730 -49 L H 8.300 -49 L HA 4.120 -49 L C 178.420 -49 L CA 57.520 -49 L CB 41.750 -49 L N 121.730 -50 F H 8.850 -50 F HA 3.590 -50 F C 176.510 -50 F CA 63.300 -50 F CB 38.780 -50 F N 119.080 -51 E H 7.720 -51 E HA 3.930 -51 E C 178.190 -51 E CA 58.690 -51 E CB 28.960 -51 E CG 36.150 -51 E CD 185.410 -51 E N 115.750 -52 E H 7.640 -52 E HA 3.820 -52 E C 178.090 -52 E CA 58.400 -52 E CB 29.110 -52 E CG 35.550 -52 E CD 182.900 -52 E N 118.040 -53 L H 7.770 -53 L HA 4.120 -53 L C 179.450 -53 L CA 55.490 -53 L CB 43.230 -53 L N 115.150 -54 D H 8.170 -54 D HA 4.500 -54 D C 177.340 -54 D CA 52.160 -54 D CB 38.330 -54 D CG 178.910 -54 D N 118.240 -55 K H 7.510 -55 K HA 3.980 -55 K C 177.160 -55 K CA 58.500 -55 K CB 32.500 -55 K N 122.890 -56 N H 7.740 -56 N HA 4.800 -56 N HD21 7.690 -56 N HD22 8.400 -56 N C 176.410 -56 N CA 51.460 -56 N CB 42.130 -56 N CG 179.700 -56 N N 111.850 -56 N ND2 120.950 -57 G H 7.550 -57 G C 174.830 -57 G CA 47.930 -57 G N 108.370 -58 D H 7.490 -58 D HA 4.620 -58 D C 177.760 -58 D CA 53.490 -58 D CB 40.500 -58 D CG 185.410 -58 D N 116.500 -59 G H 9.790 -59 G C 173.590 -59 G CA 45.510 -59 G N 111.020 -60 E H 8.410 -60 E HA 5.160 -60 E C 176.300 -60 E CA 54.510 -60 E CB 34.480 -60 E CG 36.150 -60 E CD 182.400 -60 E N 118.480 -61 V H 10.040 -61 V HA 4.780 -61 V C 174.230 -61 V CA 61.700 -61 V CB 33.340 -61 V N 129.520 -62 S H 9.600 -62 S HA 4.780 -62 S C 175.120 -62 S CA 57.030 -62 S CB 66.490 -62 S N 126.620 -63 F H 9.480 -63 F HA 3.150 -63 F C 177.500 -63 F CA 61.490 -63 F N 122.930 -64 E H 8.370 -64 E HA 3.740 -64 E C 180.440 -64 E CA 59.820 -64 E CB 29.100 -64 E CG 35.690 -64 E CD 183.440 -64 E N 117.870 -65 E H 7.870 -65 E HA 4.010 -65 E C 179.150 -65 E CA 58.310 -65 E CB 29.320 -65 E CG 38.550 -65 E CD 190.660 -65 E N 119.980 -66 F H 8.740 -66 F HA 3.900 -66 F C 176.440 -66 F CA 59.890 -66 F CB 38.780 -66 F N 119.590 -67 Q H 7.530 -67 Q HA 3.370 -67 Q HE21 5.890 -67 Q HE22 6.090 -67 Q C 177.300 -67 Q CA 57.870 -67 Q CB 27.680 -67 Q CG 33.340 -67 Q CD 179.240 -67 Q N 115.090 -67 Q NE2 111.490 -68 V H 6.920 -68 V HA 3.520 -68 V C 177.800 -68 V CA 65.160 -68 V CB 32.910 -68 V N 116.940 -69 L H 7.170 -69 L HA 3.690 -69 L C 177.870 -69 L CA 56.660 -69 L CB 41.230 -69 L N 120.170 -70 V H 6.890 -70 V HA 3.090 -70 V C 177.620 -70 V CA 65.750 -70 V CB 30.930 -70 V N 115.450 -71 K H 7.340 -71 K HA 3.920 -71 K C 177.910 -71 K CA 58.350 -71 K CB 31.850 -71 K N 117.810 -72 K H 7.400 -72 K HA 4.050 -72 K C 177.780 -72 K CA 57.550 -72 K N 116.660 -73 I H 7.290 -73 I HA 3.950 -73 I C 176.120 -73 I CA 61.920 -73 I CB 38.010 -73 I N 114.180 -74 S H 7.710 -74 S HA 4.420 -74 S C 173.340 -74 S CA 58.440 -74 S CB 63.650 -74 S N 117.150 -75 Q H 7.610 -75 Q HA 3.650 -75 Q HE21 6.720 -75 Q HE22 7.440 -75 Q C 180.380 -75 Q CA 57.530 -75 Q CB 30.080 -75 Q CG 34.570 -75 Q CD 180.880 -75 Q N 126.000 -75 Q NE2 112.070 - -S2 -1 0.735705248735 K -2 0.772319184271 S -3 0.838258196701 P -4 0.878101322101 E -5 0.878162336179 E -6 0.858511268416 L -7 0.84730972903 K -8 0.856119744345 G -9 0.88237264319 I -10 0.904978210299 F -11 0.911440645687 E -12 0.900692700716 K -13 0.88043410512 Y -14 0.857810222092 A -15 0.840177498248 A -16 0.832077575267 K -17 0.838295004389 E -18 0.845473262935 G -19 0.858127489049 D -20 0.862803311506 P -21 0.876000245879 N -22 0.88714864151 Q -23 0.900775248819 L -24 0.90868926482 S -25 0.914190744451 K -26 0.908061219195 E -27 0.897887344499 E -28 0.880560855944 L -29 0.889723847816 K -30 0.900722939941 L -31 0.919615598661 L -32 0.906268971773 L -33 0.885525383101 Q -34 0.855985755067 T -35 0.837951916563 E -36 0.831637031207 F -37 0.827436673532 P -38 0.804650142047 S -39 0.753301178089 L -40 0.682755493267 L -41 0.581871567333 K -42 0.468098786632 G -43 0.401978015432 M -44 0.44062234606 S -45 0.579363741659 T -46 0.781731380071 L -47 0.886348387657 D -48 0.897364995106 E -49 0.893911697734 L -50 0.897531210542 F -51 0.892209450145 E -52 0.873759284595 E -53 0.836172730312 L -54 0.811544599281 D -55 0.799440206845 K -56 0.802371161837 N -57 0.801536722811 G -58 0.807236636806 D -59 0.82650147519 G -60 0.854991906602 E -61 0.887340712918 V -62 0.906459513716 S -63 0.920956078814 F -64 0.915556748002 E -65 0.904125925991 E -66 0.895098571352 F -67 0.895415040774 Q -68 0.900870745122 V -69 0.902534621941 L -70 0.899299751442 V -71 0.874793553402 K -72 0.828117018038 K -73 0.768622422082 I -74 0.724795212408 S -75 0.704945054353 Q - -pH -6.00 diff --git a/train_model/shifts/RNAse_A.tab b/train_model/shifts/RNAse_A.tab deleted file mode 100644 index 67d357d..0000000 --- a/train_model/shifts/RNAse_A.tab +++ /dev/null @@ -1,835 +0,0 @@ - -DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES -DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT -DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 E HA 4.560 - 2 E HN 8.780 - 2 E C 176.700 - 2 E CA 55.500 - 2 E CB 32.153 - 2 E N 126.192 - 3 T HA 4.430 - 3 T HN 8.530 - 3 T C 174.700 - 3 T CA 61.100 - 3 T CB 71.853 - 3 T N 119.092 - 4 A HA 4.200 - 4 A HN 9.020 - 4 A C 181.500 - 4 A CA 55.200 - 4 A CB 18.553 - 4 A N 124.492 - 5 A HA 4.280 - 5 A HN 8.850 - 5 A C 180.300 - 5 A CA 55.000 - 5 A CB 19.053 - 5 A N 121.792 - 6 A HA 4.220 - 6 A HN 8.020 - 6 A C 181.000 - 6 A CA 54.700 - 6 A CB 19.053 - 6 A N 123.192 - 7 K HA 4.130 - 7 K HN 8.760 - 7 K C 178.100 - 7 K CA 60.000 - 7 K CB 32.853 - 7 K N 122.892 - 8 F HA 4.550 - 8 F HN 7.960 - 8 F C 177.600 - 8 F CA 61.600 - 8 F CB 39.553 - 8 F N 120.292 - 9 E HA 3.770 - 9 E HN 7.900 - 9 E C 179.200 - 9 E CA 60.000 - 9 E CB 29.453 - 9 E N 119.992 - 10 R HA 4.270 - 10 R HN 8.320 - 10 R C 178.300 - 10 R CA 58.900 - 10 R CB 30.753 - 10 R N 121.292 - 11 Q HA 3.860 - 11 Q HN 8.630 - 11 Q C 175.700 - 11 Q CA 58.500 - 11 Q CB 29.853 - 11 Q N 112.292 - 12 H HA 5.000 - 12 H HN 7.940 - 12 H C 174.700 - 12 H CA 54.600 - 12 H CB 30.853 - 12 H N 105.392 - 13 M HA 5.490 - 13 M HN 8.100 - 13 M C 176.800 - 13 M CA 52.700 - 13 M CB 30.453 - 13 M N 117.592 - 14 D HA 5.050 - 14 D HN 8.850 - 14 D C 175.000 - 14 D CA 53.500 - 14 D CB 40.553 - 14 D N 121.492 - 15 S HA 4.360 - 15 S HN 9.010 - 15 S C 174.600 - 15 S CA 59.700 - 15 S CB 64.053 - 15 S N 119.692 - 16 S HA 4.360 - 16 S HN 8.060 - 16 S C 173.800 - 16 S CA 59.300 - 16 S CB 64.053 - 16 S N 115.392 - 17 T HA 4.570 - 17 T HN 7.500 - 17 T C 174.600 - 17 T CA 59.600 - 17 T CB 72.053 - 17 T N 112.992 - 18 S HA 4.350 - 18 S HN 8.640 - 18 S C 174.200 - 18 S CA 59.300 - 18 S CB 63.953 - 18 S N 118.792 - 19 A HA 3.350 - 19 A HN 7.550 - 19 A C 175.700 - 19 A CA 50.900 - 19 A CB 20.853 - 19 A N 122.792 - 20 A HA 3.500 - 20 A HN 7.680 - 20 A C 177.700 - 20 A CA 52.100 - 20 A CB 18.953 - 20 A N 121.992 - 22 S HA 4.770 - 22 S HN 7.700 - 22 S C 175.600 - 22 S CA 57.100 - 22 S CB 66.053 - 22 S N 115.192 - 23 S HA 4.480 - 23 S HN 9.130 - 23 S C 175.800 - 23 S CA 60.400 - 23 S CB 62.853 - 23 S N 118.792 - 24 N HA 5.060 - 24 N HN 8.440 - 24 N C 174.500 - 24 N CA 52.900 - 24 N CB 40.253 - 24 N N 120.792 - 25 Y HA 4.080 - 25 Y HN 7.700 - 25 Y C 176.700 - 25 Y CA 61.700 - 25 Y CB 40.153 - 25 Y N 121.192 - 26 C HA 3.920 - 26 C HN 7.920 - 26 C C 175.600 - 26 C CA 61.200 - 26 C CB 40.253 - 26 C N 114.992 - 27 N HA 4.490 - 27 N HN 8.050 - 27 N C 178.200 - 27 N CA 56.300 - 27 N CB 38.053 - 27 N N 117.592 - 28 Q HA 4.050 - 28 Q HN 7.630 - 28 Q C 178.800 - 28 Q CA 58.200 - 28 Q CB 28.953 - 28 Q N 117.592 - 29 M HA 4.220 - 29 M HN 8.520 - 29 M C 178.700 - 29 M CA 55.300 - 29 M CB 31.753 - 29 M N 120.292 - 30 M HA 4.280 - 30 M HN 8.770 - 30 M C 178.200 - 30 M CA 56.300 - 30 M CB 29.353 - 30 M N 116.392 - 31 K HA 4.350 - 31 K HN 6.600 - 31 K C 181.000 - 31 K CA 58.200 - 31 K CB 33.353 - 31 K N 116.192 - 32 S HA 4.280 - 32 S HN 8.630 - 32 S C 176.500 - 32 S CA 61.600 - 32 S CB 63.253 - 32 S N 117.692 - 33 R HA 4.490 - 33 R HN 7.880 - 33 R C 174.500 - 33 R CA 53.200 - 33 R CB 28.553 - 33 R N 117.292 - 34 N HA 4.910 - 34 N HN 7.990 - 34 N C 176.400 - 34 N CA 53.900 - 34 N CB 37.153 - 34 N N 113.792 - 35 L HA 4.710 - 35 L HN 8.170 - 35 L C 176.700 - 35 L CA 54.700 - 35 L CB 40.953 - 35 L N 115.392 - 36 T HA 5.480 - 36 T HN 7.680 - 36 T C 174.200 - 36 T CA 59.600 - 36 T CB 69.153 - 36 T N 107.592 - 38 D HA 4.350 - 38 D HN 8.840 - 38 D C 174.000 - 38 D CA 56.200 - 38 D CB 41.653 - 38 D N 120.192 - 39 R HA 3.570 - 39 R HN 7.760 - 39 R C 174.000 - 39 R CA 54.100 - 39 R CB 31.653 - 39 R N 116.292 - 40 C HA 4.780 - 40 C HN 9.080 - 40 C C 174.300 - 40 C CA 52.500 - 40 C CB 36.953 - 40 C N 117.892 - 41 K HA 4.500 - 41 K HN 7.410 - 41 K C 177.500 - 41 K CA 55.600 - 41 K CB 33.753 - 41 K N 129.992 - 42 P HA 4.700 - 42 P C 178.600 - 42 P CA 66.300 - 43 V HA 5.120 - 43 V HN 6.860 - 43 V C 174.800 - 43 V CA 59.400 - 43 V CB 36.753 - 43 V N 114.392 - 44 N HA 5.200 - 44 N HN 8.980 - 44 N C 173.400 - 44 N CA 53.800 - 44 N CB 44.753 - 44 N N 121.692 - 45 T HA 5.050 - 45 T HN 7.540 - 45 T C 173.800 - 45 T CA 62.000 - 45 T CB 69.553 - 45 T N 122.592 - 46 F HA 5.050 - 46 F HN 9.190 - 46 F C 174.300 - 46 F CA 56.700 - 46 F CB 44.253 - 46 F N 124.892 - 47 V HA 4.340 - 47 V HN 9.350 - 47 V C 175.400 - 47 V CA 61.900 - 47 V CB 33.553 - 47 V N 121.892 - 48 H HA 5.350 - 48 H HN 9.170 - 48 H C 173.500 - 48 H CA 52.100 - 48 H CB 26.853 - 48 H N 129.192 - 49 E HA 4.910 - 49 E HN 6.850 - 49 E C 174.600 - 49 E CA 52.400 - 49 E CB 33.753 - 49 E N 116.192 - 50 S HA 4.290 - 50 S HN 9.620 - 50 S C 174.600 - 50 S CA 57.700 - 50 S CB 64.853 - 50 S N 117.292 - 51 L HA 4.200 - 51 L HN 8.860 - 51 L C 179.100 - 51 L CA 57.800 - 51 L CB 41.653 - 51 L N 123.692 - 52 A HA 4.200 - 52 A HN 8.570 - 52 A C 180.700 - 52 A CA 55.100 - 52 A CB 18.653 - 52 A N 120.092 - 53 D HA 4.410 - 53 D HN 7.870 - 53 D C 178.500 - 53 D CA 56.600 - 53 D CB 39.753 - 53 D N 119.292 - 54 V HA 3.720 - 54 V HN 7.780 - 54 V C 178.100 - 54 V CA 66.600 - 54 V CB 32.353 - 54 V N 120.992 - 55 Q HA 3.640 - 55 Q HN 9.210 - 55 Q C 179.600 - 55 Q CA 59.000 - 55 Q CB 27.853 - 55 Q N 118.992 - 56 A HA 4.080 - 56 A HN 7.710 - 56 A C 178.900 - 56 A CA 53.600 - 56 A CB 18.353 - 56 A N 119.892 - 57 V HA 3.000 - 57 V HN 7.590 - 57 V C 176.100 - 57 V CA 65.700 - 57 V CB 31.653 - 57 V N 120.092 - 58 C HA 3.570 - 58 C HN 6.820 - 58 C C 172.500 - 58 C CA 54.700 - 58 C CB 40.553 - 58 C N 113.092 - 59 S HA 4.580 - 59 S HN 7.540 - 59 S C 174.700 - 59 S CA 57.000 - 59 S CB 64.153 - 59 S N 111.492 - 60 Q HA 4.430 - 60 Q HN 7.740 - 60 Q C 174.100 - 60 Q CA 55.100 - 60 Q CB 23.953 - 60 Q N 124.092 - 61 K HA 4.410 - 61 K HN 7.210 - 61 K C 175.200 - 61 K CA 56.700 - 61 K CB 34.253 - 61 K N 122.192 - 62 N HA 4.360 - 62 N HN 9.060 - 62 N C 174.000 - 62 N CA 53.600 - 62 N CB 40.453 - 62 N N 129.292 - 63 V HA 4.410 - 63 V HN 8.250 - 63 V C 173.200 - 63 V CA 58.900 - 63 V CB 37.053 - 63 V N 122.392 - 64 A HA 4.350 - 64 A HN 7.890 - 64 A C 179.300 - 64 A CA 51.800 - 64 A CB 18.753 - 64 A N 120.692 - 65 C HA 4.570 - 65 C HN 8.700 - 65 C C 178.200 - 65 C CA 52.000 - 65 C CB 41.253 - 65 C N 119.792 - 66 K HA 3.980 - 66 K HN 10.970 - 66 K C 178.100 - 66 K CA 59.600 - 66 K CB 32.253 - 66 K N 129.092 - 67 N HA 4.550 - 67 N HN 8.210 - 67 N C 176.900 - 67 N CA 52.000 - 67 N CB 38.053 - 67 N N 114.392 - 68 G HA2 3.620 - 68 G HN 8.060 - 68 G C 175.600 - 68 G CA 44.700 - 68 G N 108.592 - 69 Q HA 4.410 - 69 Q HN 7.900 - 69 Q C 176.100 - 69 Q CA 56.600 - 69 Q CB 29.453 - 69 Q N 119.292 - 70 T HA 4.560 - 70 T HN 8.520 - 70 T C 174.500 - 70 T CA 61.600 - 70 T CB 68.953 - 70 T N 106.992 - 71 N HA 5.000 - 71 N HN 8.900 - 71 N C 173.300 - 71 N CA 52.800 - 71 N CB 37.153 - 71 N N 120.692 - 72 C HA 5.850 - 72 C HN 6.620 - 72 C C 173.100 - 72 C CA 58.900 - 72 C CB 46.053 - 72 C N 114.492 - 73 Y HA 5.000 - 73 Y HN 8.900 - 73 Y C 172.400 - 73 Y CA 56.900 - 73 Y CB 45.153 - 73 Y N 120.792 - 74 Q HA 5.490 - 74 Q HN 9.720 - 74 Q C 175.500 - 74 Q CA 52.000 - 74 Q CB 34.153 - 74 Q N 124.092 - 75 S HA 4.700 - 75 S HN 9.180 - 75 S C 176.900 - 75 S CA 57.300 - 75 S CB 65.553 - 75 S N 121.692 - 76 Y HA 4.700 - 76 Y HN 8.690 - 76 Y C 178.700 - 76 Y CA 59.200 - 76 Y CB 38.353 - 76 Y N 125.192 - 77 S HA 4.920 - 77 S HN 9.030 - 77 S C 175.300 - 77 S CA 56.700 - 77 S CB 65.353 - 77 S N 113.792 - 78 T HA 3.370 - 78 T HN 8.400 - 78 T C 173.300 - 78 T CA 61.900 - 78 T CB 69.453 - 78 T N 114.592 - 79 M HA 4.640 - 79 M HN 8.680 - 79 M C 173.900 - 79 M CA 54.800 - 79 M CB 37.553 - 79 M N 121.892 - 80 S HA 4.850 - 80 S HN 8.720 - 80 S C 174.600 - 80 S CA 56.900 - 80 S CB 63.653 - 80 S N 115.392 - 81 I HA 5.610 - 81 I HN 9.190 - 81 I C 174.700 - 81 I CA 58.500 - 81 I CB 43.753 - 81 I N 122.592 - 82 T HA 5.070 - 82 T HN 9.440 - 82 T C 172.200 - 82 T CA 61.500 - 82 T CB 73.353 - 82 T N 116.392 - 83 D HA 4.850 - 83 D HN 9.320 - 83 D C 174.400 - 83 D CA 53.500 - 83 D CB 44.453 - 83 D N 128.792 - 84 C HA 5.990 - 84 C HN 8.420 - 84 C C 173.700 - 84 C CA 51.300 - 84 C CB 39.453 - 84 C N 122.692 - 85 R HA 5.550 - 85 R HN 8.150 - 85 R C 175.400 - 85 R CA 54.300 - 85 R CB 33.953 - 85 R N 120.592 - 86 E HA 4.350 - 86 E HN 8.400 - 86 E C 177.700 - 86 E CA 57.400 - 86 E CB 32.153 - 86 E N 125.792 - 87 T HA 4.490 - 87 T HN 8.010 - 87 T C 176.300 - 87 T CA 60.100 - 87 T CB 70.553 - 87 T N 113.992 - 88 G HA2 3.930 - 88 G HN 8.870 - 88 G C 174.700 - 88 G CA 46.200 - 88 G N 107.492 - 89 S HA 4.560 - 89 S HN 7.620 - 89 S C 174.000 - 89 S CA 57.400 - 89 S CB 63.953 - 89 S N 112.492 - 90 S HA 3.980 - 90 S HN 7.020 - 90 S C 175.200 - 90 S CA 58.800 - 90 S CB 63.353 - 90 S N 117.792 - 91 K HA 4.430 - 91 K HN 7.510 - 91 K C 174.300 - 91 K CA 55.900 - 91 K CB 33.853 - 91 K N 129.792 - 92 Y HA 3.790 - 92 Y HN 9.440 - 92 Y C 174.200 - 92 Y CA 58.100 - 92 Y CB 39.253 - 92 Y N 131.992 - 93 P HA 3.400 - 93 P C 177.000 - 93 P CA 63.300 - 93 P CB 34.053 - 94 N HA 4.990 - 94 N HN 8.850 - 94 N C 174.400 - 94 N CA 51.700 - 94 N CB 38.353 - 94 N N 130.992 - 95 C HA 4.920 - 95 C HN 7.630 - 95 C C 174.300 - 95 C CA 53.600 - 95 C CB 39.553 - 95 C N 121.892 - 96 A HA 4.780 - 96 A HN 8.650 - 96 A C 175.400 - 96 A CA 51.600 - 96 A CB 22.653 - 96 A N 128.492 - 97 Y HA 4.850 - 97 Y HN 9.380 - 97 Y C 176.100 - 97 Y CA 58.200 - 97 Y CB 44.653 - 97 Y N 117.692 - 98 K HA 4.850 - 98 K HN 9.520 - 98 K C 176.300 - 98 K CA 54.700 - 98 K CB 34.753 - 98 K N 125.692 - 99 T HA 5.280 - 99 T HN 9.280 - 99 T C 175.000 - 99 T CA 62.400 - 99 T CB 72.653 - 99 T N 126.792 - 100 T HA 4.690 - 100 T HN 8.940 - 100 T C 172.600 - 100 T CA 62.100 - 100 T CB 71.353 - 100 T N 124.092 - 101 Q HA 5.000 - 101 Q HN 9.120 - 101 Q C 174.700 - 101 Q CA 54.400 - 101 Q CB 29.953 - 101 Q N 130.192 - 102 A HA 4.710 - 102 A HN 9.100 - 102 A C 174.000 - 102 A CA 51.600 - 102 A CB 23.753 - 102 A N 128.692 - 103 N HA 5.850 - 103 N HN 8.460 - 103 N C 174.800 - 103 N CA 52.400 - 103 N CB 40.353 - 103 N N 119.092 - 104 K HA 4.920 - 104 K HN 8.570 - 104 K C 177.100 - 104 K CA 54.000 - 104 K CB 39.753 - 104 K N 120.692 - 105 H HA 4.490 - 105 H HN 9.320 - 105 H C 175.000 - 105 H CA 56.500 - 105 H CB 28.053 - 105 H N 119.192 - 106 I HA 4.910 - 106 I HN 8.480 - 106 I C 173.500 - 106 I CA 60.000 - 106 I CB 39.653 - 106 I N 115.192 - 107 I HA 5.410 - 107 I HN 8.080 - 107 I C 176.200 - 107 I CA 60.000 - 107 I CB 39.653 - 107 I N 120.592 - 108 V HA 4.840 - 108 V HN 8.750 - 108 V C 173.500 - 108 V CA 57.300 - 108 V CB 34.953 - 108 V N 117.392 - 109 A HA 5.420 - 109 A HN 8.340 - 109 A C 177.700 - 109 A CA 50.200 - 109 A CB 21.853 - 109 A N 123.492 - 110 C HA 5.410 - 110 C HN 8.340 - 110 C C 172.300 - 110 C CA 55.800 - 110 C CB 40.453 - 110 C N 120.092 - 111 E HA 4.700 - 111 E HN 8.570 - 111 E C 176.000 - 111 E CA 55.900 - 111 E CB 36.153 - 111 E N 120.592 - 112 G HA2 4.640 - 112 G HN 8.780 - 112 G HA3 3.860 - 112 G C 173.300 - 112 G CA 44.000 - 112 G N 109.492 - 114 P HA 4.800 - 114 P C 175.900 - 114 P CA 62.700 - 114 P CB 34.553 - 115 Y HA 4.280 - 115 Y HN 8.550 - 115 Y C 174.600 - 115 Y CA 58.100 - 115 Y CB 38.653 - 115 Y N 125.792 - 116 V HA 4.920 - 116 V HN 7.540 - 116 V C 173.000 - 116 V CA 58.200 - 116 V CB 33.953 - 116 V N 119.392 - 117 P HA 4.600 - 117 P C 178.500 - 117 P CA 62.000 - 117 P CB 30.453 - 118 V HA 4.490 - 118 V HN 8.940 - 118 V C 176.600 - 118 V CA 60.500 - 118 V CB 34.953 - 118 V N 110.492 - 119 H HA 5.550 - 119 H HN 7.610 - 119 H C 172.900 - 119 H CA 54.700 - 119 H CB 33.753 - 119 H N 117.092 - 120 F HA 4.410 - 120 F HN 8.840 - 120 F C 172.700 - 120 F CA 57.700 - 120 F CB 38.953 - 120 F N 127.892 - 121 D HA 4.850 - 121 D HN 8.980 - 121 D C 175.900 - 121 D CA 56.700 - 121 D CB 39.053 - 121 D N 131.092 - 122 A HA 4.630 - 122 A HN 7.490 - 122 A C 173.500 - 122 A CA 51.700 - 122 A CB 22.253 - 122 A N 116.192 - 123 S HA 5.340 - 123 S HN 8.190 - 123 S C 173.300 - 123 S CA 56.900 - 123 S CB 67.153 - 123 S N 111.992 - -S2 -2 0.721548674243 E -3 0.755363793744 T -4 0.826577869681 A -5 0.846318491991 A -6 0.851019146505 A -7 0.859277836227 K -8 0.868438951724 F -9 0.878511893286 E -10 0.861537147039 R -11 0.86368355632 Q -12 0.853753074941 H -13 0.841977872532 M -14 0.752334680738 D -15 0.713318416173 S -16 0.676567909854 S -17 0.733563023036 T -18 0.770053029099 S -19 0.837773771025 A -20 0.837330506732 A -22 0.78893227428 S -23 0.779406209508 S -24 0.797349647773 N -25 0.845819230966 Y -26 0.884957022743 C -27 0.883868047398 N -28 0.860426778152 Q -29 0.844696442719 M -30 0.846951530216 M -31 0.865276623473 K -32 0.866403607675 S -33 0.859915537435 R -34 0.853226253895 N -35 0.865158907879 L -36 0.882575313469 T -38 0.900926869737 D -39 0.902891657418 R -40 0.900885714913 C -41 0.90128532645 K -42 0.902095235511 P -43 0.903434334518 V -44 0.887120369842 N -45 0.864675653015 T -46 0.854207499372 F -47 0.864701745672 V -48 0.880211122841 H -49 0.875866613103 E -50 0.847747888906 S -51 0.84581980656 L -52 0.858843332595 A -53 0.895431622447 D -54 0.901950906873 V -55 0.905351185588 Q -56 0.906995247576 A -57 0.91438705333 V -58 0.913832408139 C -59 0.855328139068 S -60 0.813781467803 Q -61 0.797871709821 K -62 0.831440656269 N -63 0.871835014255 V -64 0.89333727279 A -65 0.909063235471 C -66 0.888901133576 K -67 0.816963892054 N -68 0.72723358026 G -69 0.662315120819 Q -70 0.700513129828 T -71 0.782378248776 N -72 0.899629519875 C -73 0.916683134055 Y -74 0.912977200166 Q -75 0.884694259816 S -76 0.859890318892 Y -77 0.844148904697 S -78 0.834728042784 T -79 0.847622290097 M -80 0.863891755678 S -81 0.890041539704 I -82 0.902793530985 T -83 0.913131406458 D -84 0.92283724794 C -85 0.895933113171 R -86 0.818555776297 E -87 0.744178240779 T -88 0.704219617759 G -89 0.720091486225 S -90 0.771652364018 S -91 0.832244025311 K -92 0.877981199102 Y -93 0.89363756733 P -94 0.89481116536 N -95 0.886125895897 C -96 0.862874042926 A -97 0.852961449723 Y -98 0.854680289306 K -99 0.872918655174 T -100 0.881082932877 T -101 0.884272873069 Q -102 0.88427815065 A -103 0.872651891457 N -104 0.86723413982 K -105 0.862303041116 H -106 0.885854241139 I -107 0.903009885996 I -108 0.924040582093 V -109 0.914577966992 A -110 0.892143205164 C -111 0.83656279228 E -112 0.80537512403 G -114 0.798245108506 P -115 0.811130288086 Y -116 0.842844072096 V -117 0.862094864999 P -118 0.877068548573 V -119 0.877612493312 H -120 0.873687756981 F -121 0.866437521332 D -122 0.857904784718 A -123 0.853534132811 S - -pH -5.00 diff --git a/train_model/shifts/RNAse_SA.tab b/train_model/shifts/RNAse_SA.tab deleted file mode 100644 index 966d50c..0000000 --- a/train_model/shifts/RNAse_SA.tab +++ /dev/null @@ -1,538 +0,0 @@ -REMARK SHIFT outlier: 15 A CA, SPARTA prediction error 5.5866 ppm - -DATA SEQUENCE DVSGTVcLSA LPPEATDTLN LIASDGPFPY SQDGVVFQNR ESVLPTQSYG -DATA SEQUENCE YYHEYTVITP GARTRGTRRI ITGEATQEDY YTGDHYATFS LIDQTc - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 5 T HA 5.560 - 5 T HN 8.340 - 5 T C 172.256 - 5 T CA 60.600 - 5 T N 115.300 - 6 V HA 4.590 - 6 V HN 9.170 - 6 V C 171.556 - 6 V CA 59.000 - 6 V N 123.500 - 7 C HA 4.900 - 7 C HN 8.830 - 7 C C 175.956 - 7 C CA 56.000 - 7 C N 126.100 - 8 L HA 3.840 - 8 L HN 8.520 - 8 L C 182.056 - 8 L CA 58.100 - 8 L N 126.600 - 9 S HA 4.110 - 9 S HN 9.200 - 9 S C 174.056 - 9 S CA 61.000 - 9 S N 113.600 - 10 A HA 4.420 - 10 A HN 7.560 - 10 A C 179.756 - 10 A CA 51.700 - 10 A N 124.000 - 11 L HA 4.380 - 11 L HN 7.310 - 11 L CA 52.200 - 11 L N 120.600 - 12 P HA 4.720 - 13 P HA 4.370 - 13 P C 180.756 - 13 P CA 65.400 - 14 E HA 4.240 - 14 E HN 8.600 - 14 E C 182.256 - 14 E CA 60.700 - 14 E N 116.300 - 15 A HA 4.200 - 15 A HN 8.490 - 15 A C 182.256 - 15 A N 121.700 - 16 T HA 3.830 - 16 T HN 7.150 - 16 T C 175.956 - 16 T CA 67.600 - 16 T N 115.000 - 17 D HA 4.420 - 17 D HN 7.070 - 17 D C 181.956 - 17 D CA 57.700 - 17 D N 120.700 - 18 T HA 4.230 - 18 T HN 8.250 - 18 T C 175.656 - 18 T CA 69.000 - 18 T N 116.800 - 19 L HA 3.930 - 19 L HN 7.940 - 19 L C 183.956 - 19 L CA 58.600 - 19 L N 121.100 - 20 N HA 4.530 - 20 N HN 8.320 - 20 N C 180.056 - 20 N CA 55.900 - 20 N N 119.600 - 21 L HA 4.300 - 21 L HN 8.120 - 21 L C 184.056 - 21 L CA 56.800 - 21 L N 122.400 - 22 I HA 3.580 - 22 I HN 8.720 - 22 I C 183.756 - 22 I CA 66.700 - 22 I N 122.000 - 23 A HA 4.210 - 23 A HN 7.620 - 23 A C 181.856 - 23 A CA 55.700 - 23 A N 121.100 - 24 S HA 4.460 - 24 S HN 7.800 - 24 S C 172.056 - 24 S CA 58.400 - 24 S N 111.600 - 25 D HA 4.460 - 25 D HN 8.030 - 25 D C 173.956 - 25 D CA 55.100 - 25 D N 121.000 - 26 G HA2 3.460 - 26 G HN 8.570 - 26 G HA3 1.710 - 26 G CA 42.800 - 26 G N 107.700 - 27 P HA 4.440 - 27 P C 174.756 - 27 P CA 62.300 - 28 F HA 5.050 - 28 F HN 9.000 - 28 F CA 56.700 - 28 F N 121.300 - 29 P HA 4.360 - 29 P C 176.156 - 29 P CA 64.900 - 30 Y HA 4.930 - 30 Y HN 7.630 - 30 Y C 178.756 - 30 Y CA 57.300 - 30 Y N 115.700 - 33 D HA 4.520 - 33 D HN 7.520 - 33 D C 176.956 - 33 D CA 56.400 - 33 D N 120.000 - 34 G HA2 3.940 - 34 G HN 8.670 - 34 G HA3 2.620 - 34 G C 172.856 - 34 G CA 44.800 - 34 G N 112.800 - 35 V HA 4.270 - 35 V HN 7.360 - 35 V C 174.656 - 35 V CA 61.700 - 35 V N 117.600 - 36 V HA 3.650 - 36 V HN 8.140 - 36 V C 176.856 - 36 V CA 63.400 - 36 V N 122.200 - 37 F HA 4.810 - 37 F HN 8.140 - 37 F C 172.956 - 37 F CA 55.600 - 37 F N 129.200 - 38 Q HA 3.690 - 38 Q HN 8.770 - 38 Q C 175.056 - 38 Q CA 57.400 - 38 Q N 126.500 - 39 N HA 3.740 - 39 N HN 5.480 - 39 N C 178.456 - 39 N CA 53.300 - 39 N N 113.600 - 40 R HA 3.810 - 40 R HN 8.390 - 40 R C 178.656 - 40 R CA 59.000 - 40 R N 118.500 - 41 E HA 4.330 - 41 E HN 8.180 - 41 E C 175.056 - 41 E CA 56.500 - 41 E N 116.500 - 42 S HA 4.090 - 42 S HN 7.810 - 42 S C 171.356 - 42 S CA 59.000 - 42 S N 110.700 - 43 V HA 3.670 - 43 V HN 7.840 - 43 V C 180.556 - 43 V CA 65.400 - 43 V N 118.200 - 44 L HA 4.130 - 44 L HN 7.650 - 44 L CA 52.200 - 44 L N 118.000 - 45 P HA 4.250 - 45 P C 179.556 - 45 P CA 63.400 - 46 T HA 3.950 - 46 T HN 8.630 - 46 T C 172.856 - 46 T CA 64.900 - 46 T N 122.300 - 47 Q HA 4.720 - 47 Q HN 8.700 - 47 Q C 175.856 - 47 Q CA 53.400 - 47 Q N 126.500 - 48 S HA 4.280 - 48 S HN 8.960 - 48 S C 172.156 - 48 S CA 59.200 - 48 S N 117.500 - 49 Y HA 4.100 - 49 Y HN 8.800 - 49 Y C 177.556 - 49 Y CA 61.200 - 49 Y N 124.600 - 50 G HA2 4.330 - 50 G HN 8.180 - 50 G HA3 2.980 - 50 G C 169.256 - 50 G CA 44.500 - 50 G N 118.100 - 51 Y HA 3.960 - 51 Y HN 7.760 - 51 Y C 175.756 - 51 Y CA 60.500 - 51 Y N 122.200 - 52 Y HA 6.320 - 52 Y HN 8.330 - 52 Y C 178.656 - 52 Y CA 55.300 - 52 Y N 112.900 - 53 H HA 5.240 - 53 H HN 8.720 - 53 H C 168.656 - 53 H CA 55.800 - 53 H N 117.500 - 54 E HA 5.500 - 54 E HN 8.500 - 54 E C 170.556 - 54 E CA 54.600 - 54 E N 118.400 - 55 Y HA 4.530 - 55 Y HN 9.100 - 55 Y C 174.756 - 55 Y CA 57.600 - 55 Y N 118.500 - 56 T HA 3.920 - 56 T HN 9.540 - 56 T C 173.256 - 56 T CA 61.600 - 56 T N 120.900 - 57 V HA 4.270 - 57 V HN 7.590 - 57 V C 171.356 - 57 V CA 61.500 - 57 V N 128.600 - 58 I HA 3.920 - 58 I HN 9.060 - 58 I C 176.956 - 58 I CA 62.400 - 58 I N 130.500 - 59 T HA 4.630 - 59 T HN 8.860 - 59 T CA 60.300 - 59 T N 123.300 - 60 P HA 4.280 - 60 P C 179.556 - 60 P CA 63.800 - 61 G HA2 4.220 - 61 G HN 8.870 - 61 G HA3 3.710 - 61 G C 172.056 - 61 G CA 45.400 - 61 G N 112.700 - 62 A HA 4.470 - 62 A HN 7.750 - 62 A C 181.056 - 62 A CA 52.400 - 62 A N 123.000 - 63 R HA 4.460 - 63 R HN 8.940 - 63 R C 175.456 - 63 R CA 56.400 - 63 R N 120.400 - 64 T HA 4.700 - 64 T HN 7.370 - 64 T C 171.056 - 64 T CA 59.600 - 64 T N 109.000 - 65 R HA 3.700 - 65 R HN 8.420 - 65 R C 181.556 - 65 R CA 58.700 - 65 R N 117.000 - 66 G HA2 3.930 - 66 G HN 8.360 - 66 G HA3 3.900 - 66 G C 175.456 - 66 G CA 45.200 - 66 G N 107.500 - 67 T HA 4.100 - 67 T HN 9.280 - 67 T C 172.756 - 67 T CA 62.600 - 67 T N 111.700 - 68 R HA 5.360 - 68 R HN 8.530 - 68 R C 181.156 - 68 R CA 55.400 - 68 R N 121.800 - 69 R HA 5.230 - 69 R HN 9.200 - 69 R C 173.456 - 69 R CA 53.800 - 69 R N 123.900 - 70 I HA 5.370 - 70 I HN 8.900 - 70 I C 173.556 - 70 I CA 59.900 - 70 I N 118.500 - 71 I HA 5.660 - 71 I HN 9.520 - 71 I C 177.456 - 71 I CA 57.200 - 71 I N 129.100 - 72 T HA 5.430 - 72 T HN 9.770 - 72 T C 175.356 - 72 T CA 59.700 - 72 T N 118.000 - 73 G HA2 4.950 - 73 G HN 8.910 - 73 G HA3 3.770 - 73 G CA 43.700 - 73 G N 107.600 - 74 E HA 4.050 - 74 E HN 4.980 - 74 E C 178.356 - 74 E CA 57.000 - 74 E N 114.700 - 75 A HA 4.480 - 75 A HN 7.910 - 75 A C 178.556 - 75 A CA 51.800 - 75 A N 121.000 - 76 T HA 3.910 - 76 T HN 8.310 - 76 T C 174.556 - 76 T CA 64.600 - 76 T N 116.700 - 77 Q HA 3.830 - 77 Q HN 9.180 - 77 Q C 174.356 - 77 Q CA 58.400 - 77 Q N 120.100 - 78 E HA 4.020 - 78 E HN 7.820 - 78 E C 168.956 - 78 E CA 55.400 - 78 E N 122.900 - 79 D HA 5.500 - 79 D HN 6.980 - 79 D C 167.856 - 79 D CA 51.900 - 79 D N 124.400 - 80 Y HA 5.600 - 80 Y HN 9.960 - 80 Y C 174.056 - 80 Y CA 55.800 - 80 Y N 120.500 - 81 Y HA 5.500 - 81 Y HN 9.670 - 81 Y C 174.556 - 81 Y CA 57.000 - 81 Y N 122.200 - 82 T HA 4.670 - 82 T HN 7.950 - 82 T C 166.556 - 82 T CA 58.300 - 82 T N 122.700 - 83 G HA2 4.310 - 83 G HN 8.950 - 83 G HA3 3.550 - 83 G C 174.156 - 83 G CA 44.600 - 83 G N 113.800 - 84 D HA 4.680 - 84 D HN 8.300 - 84 D C 175.856 - 84 D CA 51.900 - 84 D N 123.200 - 85 H HA 3.010 - 85 H HN 8.970 - 85 H C 170.656 - 85 H CA 58.100 - 85 H N 119.500 - 86 Y HA 3.320 - 86 Y HN 7.320 - 86 Y C 171.556 - 86 Y CA 57.800 - 86 Y N 107.000 - 87 A HA 4.210 - 87 A HN 7.150 - 87 A C 181.256 - 87 A CA 54.800 - 87 A N 123.500 - 88 T HA 4.600 - 88 T HN 9.430 - 88 T C 169.656 - 88 T CA 60.500 - 88 T N 111.700 - 89 F HA 5.550 - 89 F HN 8.730 - 89 F C 175.156 - 89 F CA 56.300 - 89 F N 117.500 - 90 S HA 5.110 - 90 S HN 8.980 - 90 S C 171.456 - 90 S CA 58.100 - 90 S N 114.900 - 91 L HA 4.560 - 91 L HN 8.780 - 91 L C 174.956 - 91 L CA 57.100 - 91 L N 128.600 - 92 I HA 4.400 - 92 I HN 8.780 - 92 I C 176.456 - 92 I CA 62.300 - 92 I N 126.200 - 93 D HA 4.960 - 93 D HN 9.350 - 93 D C 177.556 - 93 D CA 52.900 - 93 D N 129.700 - 94 Q HA 4.240 - 94 Q HN 9.420 - 94 Q C 176.556 - 94 Q CA 58.200 - 94 Q N 123.600 - 95 T HA 4.480 - 95 T HN 9.050 - 95 T C 171.056 - 95 T CA 62.400 - 95 T N 110.500 - 96 C HA 4.880 - 96 C HN 7.370 - 96 C CA 56.800 - 96 C N 121.500 - -S2 -5 0.921825537913 T -6 0.919352252044 V -7 0.90287719228 C -8 0.887972859934 L -9 0.855446049224 S -10 0.840417337686 A -11 0.832945326187 L -12 0.859817007645 P -13 0.88857435412 P -14 0.919184092101 E -15 0.932147219984 A -16 0.936996477621 T -17 0.938333897349 D -18 0.932103606366 T -19 0.92550091563 L -20 0.921817264427 N -21 0.925518636204 L -22 0.927504033204 I -23 0.905276387015 A -24 0.888842976512 S -25 0.875057678582 D -26 0.875928707511 G -27 0.821076519386 P -28 0.797378711785 F -29 0.789589821677 P -30 0.837627781962 Y -33 0.866160524682 D -34 0.841760986294 G -35 0.820466731534 V -36 0.816357010518 V -37 0.845506929609 F -38 0.875551694254 Q -39 0.892831108684 N -40 0.874422205423 R -41 0.865859586042 E -42 0.872776067419 S -43 0.891336133833 V -44 0.897301773232 L -45 0.885520776521 P -46 0.871788767007 T -47 0.851891172479 Q -48 0.854450025562 S -49 0.863256831617 Y -50 0.894819880759 G -51 0.911239974643 Y -52 0.932350237166 Y -53 0.926052077196 H -54 0.91078266223 E -55 0.878552555295 Y -56 0.864997891938 T -57 0.853746955475 V -58 0.833949234191 I -59 0.809373363959 T -60 0.793571681384 P -61 0.78128298196 G -62 0.794184138212 A -63 0.821166536854 R -64 0.864800187102 T -65 0.86999680981 R -66 0.853402839249 G -67 0.862498663047 T -68 0.890799438502 R -69 0.926390372262 R -70 0.934454855656 I -71 0.92765574055 I -72 0.91338380808 T -73 0.891612249082 G -74 0.87364557671 E -75 0.855419477111 A -76 0.862598145752 T -77 0.884027867124 Q -78 0.916611921037 E -79 0.931186390491 D -80 0.935776458542 Y -81 0.929268269828 Y -82 0.915389376749 T -83 0.893239823624 G -84 0.89626823531 D -85 0.911225504029 H -86 0.930329482816 Y -87 0.922719325553 A -88 0.911142067075 T -89 0.897995172416 F -90 0.878823308245 S -91 0.848874259641 L -92 0.811433696291 I -93 0.776575455443 D -94 0.743430489779 Q -95 0.717675301001 T -96 0.705470465014 C - -pH -5.00 diff --git a/train_model/shifts/Vesl_1S.tab b/train_model/shifts/Vesl_1S.tab deleted file mode 100644 index a1c39cf..0000000 --- a/train_model/shifts/Vesl_1S.tab +++ /dev/null @@ -1,654 +0,0 @@ -REMARK SHIFT outlier: 99 S CB, SPARTA prediction error -6.5326 ppm - -DATA SEQUENCE GPMGEQPIFS TRAHVFQIDP NTKKNWVPTS KHAVTVSYFY DSTRNVYRII -DATA SEQUENCE SLDGSKAIIN STITPNMTFT KTSQKFGQWA DSRANTVYGL GFSSEHHLSK -DATA SEQUENCE FAEKFQEFKE AAR - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %-4s %8.2f - - 4 G C 174.07 - 4 G H 8.41 - 4 G CA 45.15 - 4 G HA2 3.90 - 4 G N 109.48 - 5 E C 176.14 - 5 E H 8.35 - 5 E CA 56.17 - 5 E CB 30.44 - 5 E HA 4.39 - 5 E N 120.16 - 6 Q C 173.56 - 6 Q H 8.58 - 6 Q CA 52.82 - 6 Q CB 29.32 - 6 Q N 120.79 - 7 P C 177.03 - 7 P CA 62.29 - 7 P CB 31.87 - 7 P HA 3.63 - 8 I C 176.34 - 8 I H 8.67 - 8 I CA 61.85 - 8 I CB 38.81 - 8 I HA 4.14 - 8 I N 118.88 - 9 F C 173.54 - 9 F H 7.33 - 9 F CA 58.21 - 9 F CB 41.72 - 9 F HA 4.63 - 9 F N 118.42 - 10 S C 170.68 - 10 S H 7.98 - 10 S CA 57.34 - 10 S CB 66.40 - 10 S HA 5.36 - 10 S N 123.14 - 11 T C 171.74 - 11 T H 9.00 - 11 T CA 59.32 - 11 T CB 69.80 - 11 T HA 4.52 - 11 T N 117.98 - 12 R C 175.05 - 12 R H 8.26 - 12 R CA 54.08 - 12 R CB 32.40 - 12 R HA 5.28 - 12 R N 123.04 - 13 A C 175.95 - 13 A H 9.13 - 13 A CA 51.24 - 13 A CB 22.18 - 13 A HA 4.44 - 13 A N 123.28 - 14 H C 174.59 - 14 H H 8.77 - 14 H CA 57.47 - 14 H CB 31.27 - 14 H HA 4.69 - 14 H N 119.47 - 15 V C 175.05 - 15 V H 8.03 - 15 V CA 62.08 - 15 V CB 32.96 - 15 V HA 4.51 - 15 V N 122.60 - 16 F C 174.99 - 16 F H 9.70 - 16 F CA 55.95 - 16 F CB 45.02 - 16 F HA 5.43 - 16 F N 127.25 - 17 Q C 175.66 - 17 Q H 9.28 - 17 Q CA 54.44 - 17 Q CB 34.30 - 17 Q HA 4.00 - 17 Q N 117.21 - 18 I C 175.06 - 18 I H 7.91 - 18 I CA 59.53 - 18 I CB 38.67 - 18 I HA 3.77 - 18 I N 123.86 - 19 D C 175.49 - 19 D H 8.42 - 19 D CA 51.68 - 19 D CB 42.41 - 19 D N 127.50 - 20 P C 177.27 - 20 P CA 63.89 - 20 P CB 31.86 - 20 P HA 4.16 - 21 N C 176.06 - 21 N H 8.54 - 21 N CA 54.80 - 21 N CB 38.91 - 21 N HA 4.57 - 21 N N 115.72 - 22 T C 174.84 - 22 T H 8.05 - 22 T CA 61.57 - 22 T CB 70.30 - 22 T HA 4.25 - 22 T N 109.18 - 23 K C 175.99 - 23 K H 8.30 - 23 K CA 57.45 - 23 K CB 29.97 - 23 K HA 3.77 - 23 K N 117.23 - 24 K C 174.96 - 24 K H 7.94 - 24 K CA 56.17 - 24 K CB 34.22 - 24 K HA 4.14 - 24 K N 115.40 - 25 N C 173.29 - 25 N H 7.47 - 25 N CA 52.15 - 25 N CB 40.47 - 25 N HA 4.62 - 25 N N 115.17 - 26 W C 176.47 - 26 W H 8.61 - 26 W CA 56.74 - 26 W CB 31.00 - 26 W HA 4.59 - 26 W N 121.50 - 27 V C 174.48 - 27 V H 9.68 - 27 V CA 58.78 - 27 V N 124.33 - 28 P C 177.55 - 28 P CA 62.93 - 28 P CB 31.73 - 28 P HA 4.35 - 29 T C 174.81 - 29 T H 9.03 - 29 T CA 62.45 - 29 T CB 68.58 - 29 T HA 4.29 - 29 T N 118.27 - 30 S C 173.97 - 30 S H 7.51 - 30 S CA 56.77 - 30 S CB 65.52 - 30 S N 113.84 - 33 A C 176.94 - 33 A CA 52.58 - 33 A CB 17.70 - 33 A HA 3.44 - 34 V C 175.24 - 34 V H 8.52 - 34 V CA 58.95 - 34 V CB 35.39 - 34 V HA 4.54 - 34 V N 116.11 - 35 T C 175.38 - 35 T H 8.83 - 35 T CA 63.58 - 35 T CB 68.62 - 35 T HA 4.63 - 35 T N 117.18 - 36 V C 174.62 - 36 V H 9.34 - 36 V CA 62.06 - 36 V CB 33.48 - 36 V HA 4.26 - 36 V N 132.35 - 37 S C 172.40 - 37 S H 8.72 - 37 S CA 57.05 - 37 S CB 67.16 - 37 S HA 5.66 - 37 S N 120.58 - 38 Y C 175.59 - 38 Y H 8.81 - 38 Y CA 56.61 - 38 Y CB 41.46 - 38 Y HA 5.53 - 38 Y N 118.84 - 39 F C 174.18 - 39 F H 9.70 - 39 F CA 56.74 - 39 F CB 43.63 - 39 F HA 4.79 - 39 F N 120.30 - 40 Y C 173.73 - 40 Y H 9.15 - 40 Y CA 55.86 - 40 Y CB 40.00 - 40 Y HA 4.56 - 40 Y N 121.19 - 41 D C 175.82 - 41 D H 8.42 - 41 D CA 51.43 - 41 D CB 41.53 - 41 D N 128.37 - 42 S C 175.59 - 42 S CA 59.80 - 42 S CB 62.91 - 42 S HA 3.96 - 45 N C 173.69 - 45 N H 8.06 - 45 N CA 53.67 - 45 N CB 36.40 - 45 N HA 4.00 - 45 N N 117.87 - 46 V C 173.19 - 46 V H 7.03 - 46 V CA 58.78 - 46 V CB 35.97 - 46 V HA 4.60 - 46 V N 109.33 - 47 Y C 175.17 - 47 Y H 9.66 - 47 Y CA 57.45 - 47 Y CB 40.77 - 47 Y HA 5.10 - 47 Y N 122.05 - 48 R C 174.90 - 48 R H 9.26 - 48 R CA 53.89 - 48 R CB 34.93 - 48 R HA 5.31 - 48 R N 118.62 - 49 I C 175.04 - 49 I H 9.27 - 49 I CA 60.29 - 49 I CB 39.12 - 49 I HA 4.66 - 49 I N 122.38 - 50 I C 175.82 - 50 I H 9.19 - 50 I CA 58.28 - 50 I CB 38.48 - 50 I HA 4.88 - 50 I N 125.34 - 51 S C 173.41 - 51 S H 8.56 - 51 S CA 57.55 - 51 S CB 65.99 - 51 S HA 4.80 - 51 S N 121.33 - 52 L C 175.59 - 52 L H 9.19 - 52 L CA 54.01 - 52 L CB 44.36 - 52 L HA 5.07 - 52 L N 130.34 - 53 D C 177.03 - 53 D H 8.90 - 53 D CA 52.46 - 53 D CB 41.98 - 53 D HA 4.80 - 53 D N 120.70 - 54 G C 174.73 - 54 G H 8.76 - 54 G CA 46.84 - 54 G HA2 4.04 - 54 G HA3 3.59 - 54 G N 115.14 - 55 S C 173.68 - 55 S H 8.97 - 55 S CA 58.25 - 55 S CB 63.56 - 55 S HA 4.36 - 55 S N 120.56 - 56 K C 174.99 - 56 K H 7.89 - 56 K CA 55.03 - 56 K CB 34.11 - 56 K HA 4.34 - 56 K N 122.69 - 57 A C 177.27 - 57 A H 8.87 - 57 A CA 51.89 - 57 A CB 17.06 - 57 A HA 4.71 - 57 A N 127.70 - 58 I C 176.47 - 58 I H 8.76 - 58 I CA 62.29 - 58 I CB 38.37 - 58 I HA 4.26 - 58 I N 121.68 - 59 I C 175.02 - 59 I H 7.79 - 59 I CA 62.31 - 59 I CB 42.20 - 59 I HA 4.24 - 59 I N 117.39 - 60 N C 174.48 - 60 N H 7.83 - 60 N CA 53.01 - 60 N CB 37.67 - 60 N HA 5.05 - 60 N N 123.97 - 61 S C 174.65 - 61 S H 9.17 - 61 S CA 56.75 - 61 S CB 65.97 - 61 S HA 5.09 - 61 S N 118.93 - 62 T C 173.82 - 62 T H 9.18 - 62 T CA 63.06 - 62 T CB 69.36 - 62 T HA 4.51 - 62 T N 126.21 - 63 I C 176.01 - 63 I H 8.77 - 63 I CA 62.34 - 63 I CB 37.16 - 63 I HA 4.29 - 63 I N 126.88 - 64 T C 173.59 - 64 T H 8.11 - 64 T CA 58.26 - 64 T CB 68.59 - 64 T N 120.11 - 65 P C 176.03 - 65 P CA 64.56 - 65 P CB 32.08 - 65 P HA 4.34 - 66 N C 175.45 - 66 N H 8.08 - 66 N CA 52.61 - 66 N CB 38.41 - 66 N HA 4.81 - 66 N N 111.34 - 67 M C 175.46 - 67 M H 7.71 - 67 M CA 56.99 - 67 M CB 36.09 - 67 M HA 4.69 - 67 M N 121.36 - 68 T C 171.98 - 68 T H 8.89 - 68 T CA 61.61 - 68 T CB 72.00 - 68 T HA 4.55 - 68 T N 115.48 - 69 F C 175.04 - 69 F H 8.63 - 69 F CA 56.43 - 69 F CB 38.65 - 69 F HA 4.87 - 69 F N 129.07 - 70 T C 173.16 - 70 T H 8.90 - 70 T CA 60.70 - 70 T CB 70.51 - 70 T HA 4.37 - 70 T N 124.52 - 71 K C 176.02 - 71 K H 8.90 - 71 K CA 56.11 - 71 K CB 32.04 - 71 K HA 4.49 - 71 K N 126.51 - 72 T C 174.31 - 72 T H 8.74 - 72 T CA 63.13 - 72 T CB 69.05 - 72 T HA 4.27 - 72 T N 120.13 - 73 S C 173.71 - 73 S H 8.62 - 73 S CA 57.06 - 73 S CB 63.71 - 73 S HA 4.51 - 73 S N 116.02 - 74 Q C 175.45 - 74 Q H 8.58 - 74 Q CA 59.33 - 74 Q N 116.84 - 75 K C 174.12 - 75 K CA 55.57 - 75 K CB 33.48 - 75 K HA 4.37 - 76 F C 174.38 - 76 F H 7.59 - 76 F CA 56.21 - 76 F CB 43.77 - 76 F HA 4.36 - 76 F N 123.71 - 77 G C 169.74 - 77 G H 8.16 - 77 G CA 45.31 - 77 G HA2 5.49 - 77 G HA3 4.79 - 77 G N 112.37 - 78 Q C 173.80 - 78 Q H 8.15 - 78 Q CA 53.45 - 78 Q CB 35.20 - 78 Q HA 4.18 - 78 Q N 113.89 - 79 W C 171.95 - 79 W H 9.14 - 79 W CA 57.88 - 79 W CB 34.42 - 79 W HA 5.20 - 79 W N 119.27 - 80 A C 177.25 - 80 A H 8.75 - 80 A CA 50.96 - 80 A CB 20.34 - 80 A HA 4.75 - 80 A N 122.49 - 81 D CA 52.59 - 81 D H 8.65 - 81 D CB 43.68 - 81 D N 121.95 - 82 S C 176.61 - 82 S CA 60.86 - 82 S CB 62.90 - 82 S HA 4.33 - 83 R C 177.78 - 83 R H 8.57 - 83 R CA 58.41 - 83 R CB 29.49 - 83 R HA 4.08 - 83 R N 123.75 - 84 A C 176.91 - 84 A H 8.07 - 84 A CA 51.52 - 84 A CB 19.41 - 84 A HA 4.26 - 84 A N 120.35 - 85 N C 173.74 - 85 N H 8.10 - 85 N CA 53.29 - 85 N CB 37.01 - 85 N HA 4.28 - 85 N N 116.51 - 86 T C 172.09 - 86 T H 7.83 - 86 T CA 60.12 - 86 T CB 69.94 - 86 T HA 4.40 - 86 T N 110.02 - 87 V C 174.57 - 87 V H 7.98 - 87 V CA 61.33 - 87 V CB 33.89 - 87 V HA 4.26 - 87 V N 124.44 - 88 Y C 174.30 - 88 Y H 8.45 - 88 Y CA 57.33 - 88 Y CB 39.83 - 88 Y HA 4.86 - 88 Y N 125.26 - 89 G C 171.04 - 89 G H 8.83 - 89 G CA 44.05 - 89 G HA2 4.54 - 89 G N 107.83 - 90 L C 173.82 - 90 L H 8.47 - 90 L CA 52.14 - 90 L CB 46.17 - 90 L HA 5.12 - 90 L N 121.98 - 91 G C 174.30 - 91 G H 9.24 - 91 G CA 44.65 - 91 G HA2 4.94 - 91 G HA3 3.59 - 91 G N 106.14 - 92 F C 176.15 - 92 F H 9.44 - 92 F CA 57.68 - 92 F CB 42.32 - 92 F N 124.35 - 96 H C 177.73 - 96 H H 7.63 - 96 H CA 59.00 - 96 H CB 29.63 - 96 H HA 4.30 - 96 H N 114.52 - 97 H C 178.42 - 97 H H 7.69 - 97 H CA 59.20 - 97 H CB 31.64 - 97 H HA 4.29 - 97 H N 117.90 - 98 L C 177.86 - 98 L H 7.19 - 98 L CA 57.99 - 98 L CB 40.56 - 98 L HA 4.13 - 98 L N 121.91 - 99 S C 177.05 - 99 S H 8.55 - 99 S CA 62.04 - 99 S HA 3.87 - 99 S N 114.54 - 100 K C 178.22 - 100 K H 8.09 - 100 K CA 57.56 - 100 K CB 30.99 - 100 K HA 3.88 - 100 K N 120.63 - 101 F C 177.89 - 101 F H 7.95 - 101 F CA 62.85 - 101 F HA 4.43 - 101 F N 119.86 - 102 A C 179.52 - 102 A H 8.63 - 102 A CA 54.36 - 102 A CB 18.49 - 102 A HA 4.50 - 102 A N 121.51 - 103 E C 176.99 - 103 E H 8.17 - 103 E CA 58.83 - 103 E CB 29.49 - 103 E HA 3.77 - 103 E N 119.80 - 104 K C 175.60 - 104 K H 7.23 - 104 K CA 56.00 - 104 K CB 29.58 - 104 K HA 4.65 - 104 K N 118.63 - 105 F C 177.79 - 105 F H 7.57 - 105 F CA 61.55 - 105 F CB 38.42 - 105 F HA 4.81 - 105 F N 121.00 - 106 Q C 177.93 - 106 Q H 7.66 - 106 Q CA 58.23 - 106 Q CB 27.82 - 106 Q HA 3.92 - 106 Q N 114.95 - -S2 -4 0.253236029138 G -5 0.353538338649 E -6 0.595400714483 Q -7 0.723719215977 P -8 0.773237840216 I -9 0.831142456421 F -10 0.88228458465 S -11 0.891928796173 T -12 0.87035211578 R -13 0.822062186082 A -14 0.807217200969 H -15 0.81297779765 V -16 0.845386759103 F -17 0.848727456618 Q -18 0.823348711459 I -19 0.788248649108 D -20 0.710065791157 P -21 0.697502925264 N -22 0.696118142967 T -23 0.761580564163 K -24 0.758693096202 K -25 0.75688374952 N -26 0.725576812111 W -27 0.72661094157 V -28 0.72161872203 P -29 0.747614044584 T -30 0.78193624501 S -33 0.852574436925 A -34 0.852420833737 V -35 0.852323507665 T -36 0.869098137335 V -37 0.885240328923 S -38 0.886996899077 Y -39 0.872084060587 F -40 0.854442471758 Y -41 0.842778932603 D -42 0.837716272178 S -45 0.878350107662 N -46 0.904696719154 V -47 0.902245476791 Y -48 0.902566910232 R -49 0.878979748627 I -50 0.873038530813 I -51 0.848269815693 S -52 0.839504731993 L -53 0.796807465248 D -54 0.775884716753 G -55 0.749991105701 S -56 0.735076430591 K -57 0.72403351739 A -58 0.708951096262 I -59 0.737299480699 I -60 0.763381898493 N -61 0.802128992708 S -62 0.790941981788 T -63 0.756294739736 I -64 0.729694900669 T -65 0.717557937897 P -66 0.735432802571 N -67 0.760536132611 M -68 0.792771407648 T -69 0.804363020257 F -70 0.799102766312 T -71 0.769421681357 K -72 0.760870332494 T -73 0.758625717818 S -74 0.789675681994 Q -75 0.830082618289 K -76 0.876155034032 F -77 0.908514983802 G -78 0.903157942515 Q -79 0.889827776715 W -80 0.861302412174 A -81 0.840554664974 D -82 0.814831334073 S -83 0.799428622208 R -84 0.788266188267 A -85 0.792075379642 N -86 0.795505224476 T -87 0.812933128048 V -88 0.842469713506 Y -89 0.878486087075 G -90 0.895079658705 L -91 0.87242637211 G -92 0.856342191927 F -96 0.917727208187 H -97 0.914824292642 H -98 0.894512288784 L -99 0.886675074498 S -100 0.874091860846 K -101 0.876068223062 F -102 0.860816875851 A -103 0.857205538155 E -104 0.855989775942 K -105 0.87090344444 F -106 0.878632995325 Q - -pH -5.00 diff --git a/train_model/shifts/YopH.tab b/train_model/shifts/YopH.tab deleted file mode 100644 index 95b2fce..0000000 --- a/train_model/shifts/YopH.tab +++ /dev/null @@ -1,714 +0,0 @@ -REMARK SHIFT outlier: 41 G N, SPARTA prediction error 10.385 ppm -REMARK SHIFT outlier: 92 S C, SPARTA prediction error 5.235 ppm - -DATA SEQUENCE MNLSLSDLHR QVSRLVQQES GDCTGKLRGN VAANKETTFQ GLTIASGARE -DATA SEQUENCE SEKVFAQTVL SHVANVVLTQ EDTAKLLQST VKHNLNNYDL RSVGNGNSVL -DATA SEQUENCE VSLRSDQMTL QDAKVLLEAA LRQES - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %-4s %8.2f - - 2 N CA 52.83 - 2 N HA 4.89 - 2 N CB 39.38 - 2 N C 174.49 - 3 L N 124.52 - 3 L H 8.54 - 3 L CA 54.58 - 3 L HA 4.61 - 3 L CB 43.44 - 3 L C 177.93 - 4 S N 121.64 - 4 S H 9.35 - 4 S CA 56.99 - 4 S HA 4.43 - 4 S CB 65.00 - 4 S C 173.85 - 5 L N 123.09 - 5 L H 8.94 - 5 L CA 58.67 - 5 L HA 3.45 - 5 L CB 40.68 - 5 L C 178.04 - 6 S N 111.98 - 6 S H 8.50 - 6 S CA 62.05 - 6 S HA 4.06 - 6 S CB 62.05 - 6 S C 177.60 - 7 D N 124.17 - 7 D H 8.12 - 7 D CA 57.63 - 7 D HA 4.61 - 7 D CB 40.78 - 7 D C 178.38 - 8 L N 123.57 - 8 L H 8.99 - 8 L CA 58.36 - 8 L HA 4.01 - 8 L CB 41.40 - 8 L C 178.54 - 9 H N 117.76 - 9 H H 8.58 - 9 H CA 61.36 - 9 H HA 3.91 - 9 H CB 30.85 - 9 H C 177.79 - 10 R N 124.41 - 10 R H 8.77 - 10 R CA 60.30 - 10 R HA 3.91 - 10 R CB 30.27 - 10 R C 179.65 - 11 Q N 120.14 - 11 Q H 8.38 - 11 Q CA 61.38 - 11 Q HA 3.90 - 11 Q CB 27.73 - 11 Q C 178.20 - 12 V N 118.98 - 12 V H 8.46 - 12 V CA 67.23 - 12 V HA 3.43 - 12 V CB 32.15 - 12 V C 177.45 - 13 S N 114.39 - 13 S H 8.65 - 13 S CA 62.87 - 13 S HA 4.12 - 13 S C 176.20 - 14 R N 123.83 - 14 R H 7.75 - 14 R CA 57.68 - 14 R HA 4.20 - 14 R CB 29.32 - 14 R C 177.60 - 15 L N 120.00 - 15 L H 7.63 - 15 L CA 57.84 - 15 L HA 4.01 - 15 L CB 42.62 - 15 L C 178.32 - 16 V N 120.18 - 16 V H 8.27 - 16 V CA 66.39 - 16 V HA 3.42 - 16 V CB 31.10 - 16 V C 178.27 - 17 Q N 120.45 - 17 Q H 7.76 - 17 Q CA 58.16 - 17 Q HA 4.13 - 17 Q CB 28.56 - 17 Q C 177.45 - 18 Q N 117.85 - 18 Q H 7.69 - 18 Q CA 56.07 - 18 Q HA 4.36 - 18 Q CB 29.13 - 18 Q C 175.43 - 19 E N 115.36 - 19 E H 7.93 - 19 E CA 56.20 - 19 E HA 4.52 - 19 E CB 27.43 - 19 E C 176.21 - 20 S N 114.23 - 20 S H 7.77 - 20 S CA 57.71 - 20 S HA 4.81 - 20 S CB 63.51 - 20 S C 175.60 - 21 G N 110.55 - 21 G H 9.03 - 21 G CA 47.38 - 21 G C 173.34 - 22 D N 117.57 - 22 D H 8.41 - 22 D CA 54.53 - 22 D HA 4.83 - 22 D CB 41.04 - 22 D C 176.57 - 23 C N 118.67 - 23 C H 7.55 - 23 C CA 58.97 - 23 C HA 4.74 - 23 C CB 28.46 - 23 C C 175.43 - 24 T N 115.05 - 24 T H 9.23 - 24 T CA 61.01 - 24 T HA 4.67 - 24 T CB 68.42 - 24 T C 174.85 - 25 G N 106.40 - 25 G H 7.97 - 25 G CA 43.43 - 25 G C 171.49 - 26 K N 119.24 - 26 K H 8.16 - 26 K CA 54.16 - 26 K HA 4.51 - 26 K CB 34.45 - 26 K C 174.88 - 27 L N 124.99 - 27 L H 8.41 - 27 L CA 54.40 - 27 L HA 5.28 - 27 L CB 46.34 - 27 L C 173.90 - 28 R N 128.13 - 28 R H 7.95 - 28 R CA 58.12 - 28 R HA 4.15 - 28 R CB 29.21 - 28 R C 175.32 - 30 N N 120.62 - 30 N H 7.63 - 30 N CA 52.09 - 30 N HA 5.27 - 30 N CB 42.35 - 30 N C 173.79 - 31 V N 121.87 - 31 V H 9.12 - 31 V CA 61.29 - 31 V HA 4.83 - 31 V CB 32.77 - 31 V C 174.49 - 32 A N 126.95 - 32 A H 8.84 - 32 A CA 49.98 - 32 A HA 4.38 - 32 A CB 22.79 - 32 A C 174.93 - 33 A N 121.72 - 33 A H 8.61 - 33 A CA 50.51 - 33 A HA 4.51 - 33 A CB 20.03 - 33 A C 177.09 - 34 N N 120.67 - 34 N H 8.93 - 34 N CA 52.30 - 34 N HA 4.19 - 34 N CB 37.19 - 34 N C 174.99 - 35 K N 126.44 - 35 K H 8.51 - 35 K CA 55.42 - 35 K HA 4.57 - 35 K CB 31.67 - 36 E N 120.07 - 36 E H 8.17 - 36 E CA 58.06 - 36 E HA 4.30 - 36 E CB 31.48 - 36 E C 176.37 - 37 T N 112.02 - 37 T H 7.42 - 37 T CA 59.52 - 37 T HA 4.70 - 37 T CB 70.85 - 37 T C 173.54 - 38 T N 112.68 - 38 T H 8.09 - 38 T CA 60.26 - 38 T HA 4.57 - 38 T CB 71.42 - 38 T C 175.09 - 39 F N 120.93 - 39 F H 9.03 - 39 F CA 59.96 - 39 F HA 3.92 - 39 F CB 38.25 - 39 F C 175.24 - 40 Q N 128.39 - 40 Q H 8.07 - 40 Q CA 54.06 - 40 Q HA 4.21 - 40 Q CB 32.10 - 41 G H 7.93 - 41 G CA 46.88 - 41 G HA2 3.58 - 41 G HA3 3.41 - 41 G C 174.74 - 42 L N 118.31 - 42 L H 7.91 - 42 L CA 54.15 - 42 L HA 5.11 - 42 L CB 42.19 - 42 L C 177.63 - 43 T N 111.48 - 43 T H 8.06 - 43 T CA 59.51 - 43 T HA 4.83 - 43 T CB 72.44 - 43 T C 178.68 - 44 I N 125.94 - 44 I H 9.86 - 44 I CA 63.69 - 44 I HA 4.18 - 44 I CB 36.52 - 44 I C 178.80 - 45 A N 122.31 - 45 A H 8.20 - 45 A CA 54.31 - 45 A HA 4.29 - 45 A CB 18.41 - 45 A C 178.57 - 46 S N 112.22 - 46 S H 7.96 - 46 S CA 56.27 - 46 S HA 4.78 - 46 S CB 63.94 - 46 S C 173.74 - 47 G N 107.37 - 47 G H 7.59 - 47 G CA 45.63 - 47 G HA2 4.61 - 47 G HA3 3.73 - 47 G C 175.73 - 48 A N 126.97 - 48 A H 8.36 - 48 A CA 52.28 - 48 A HA 4.25 - 48 A CB 17.48 - 48 A C 176.26 - 49 R N 122.13 - 49 R H 9.78 - 49 R CA 55.40 - 49 R HA 4.44 - 49 R CB 33.14 - 49 R C 178.85 - 50 E N 126.41 - 50 E H 9.20 - 50 E CA 60.23 - 50 E HA 4.09 - 50 E CB 28.82 - 50 E C 178.80 - 51 S N 113.67 - 51 S H 8.86 - 51 S CA 60.66 - 51 S HA 4.33 - 51 S CB 61.40 - 51 S C 179.55 - 52 E N 128.09 - 52 E H 7.49 - 52 E CA 58.87 - 52 E HA 5.15 - 52 E CB 29.78 - 52 E C 179.15 - 53 K N 124.70 - 53 K H 7.76 - 53 K CA 59.91 - 53 K HA 4.28 - 53 K CB 32.77 - 53 K C 178.51 - 54 V N 119.25 - 54 V H 8.80 - 54 V CA 66.69 - 54 V HA 3.81 - 54 V CB 31.73 - 54 V C 180.51 - 55 F N 123.56 - 55 F H 8.10 - 55 F CA 62.94 - 55 F HA 3.99 - 55 F CB 38.39 - 55 F C 175.09 - 56 A N 122.83 - 56 A H 8.54 - 56 A CA 55.50 - 56 A HA 3.85 - 56 A CB 17.95 - 56 A C 179.54 - 57 Q N 114.66 - 57 Q H 9.11 - 57 Q CA 58.15 - 57 Q HA 3.88 - 57 Q CB 28.09 - 57 Q C 179.57 - 58 T N 120.91 - 58 T H 8.32 - 58 T CA 67.26 - 58 T HA 3.92 - 58 T CB 68.05 - 58 T C 176.93 - 59 V N 124.52 - 59 V H 8.08 - 59 V CA 68.30 - 59 V HA 3.34 - 59 V CB 34.02 - 59 V C 178.37 - 60 L N 119.16 - 60 L H 8.12 - 60 L CA 57.99 - 60 L HA 3.94 - 60 L CB 41.66 - 60 L C 178.88 - 61 S N 114.67 - 61 S H 8.04 - 61 S CA 61.61 - 61 S HA 4.18 - 61 S CB 62.44 - 61 S C 176.88 - 62 H N 119.74 - 62 H H 7.58 - 62 H CA 58.84 - 62 H HA 4.61 - 62 H CB 31.32 - 62 H C 176.57 - 63 V N 111.96 - 63 V H 7.72 - 63 V CA 60.10 - 63 V HA 4.70 - 63 V CB 31.78 - 63 V C 175.90 - 64 A N 128.52 - 64 A H 7.51 - 64 A CA 54.38 - 64 A HA 4.36 - 64 A CB 18.00 - 64 A C 178.54 - 67 V N 127.84 - 67 V H 8.30 - 67 V CA 63.52 - 67 V HA 3.94 - 67 V CB 31.73 - 67 V C 174.88 - 68 L N 130.02 - 68 L H 9.37 - 68 L CA 52.75 - 68 L HA 4.83 - 68 L CB 42.08 - 68 L C 177.45 - 69 T N 115.62 - 69 T H 9.32 - 69 T CA 60.35 - 69 T HA 4.98 - 69 T CB 71.93 - 69 T C 176.51 - 70 Q N 121.62 - 70 Q H 8.96 - 70 Q CA 58.95 - 70 Q HA 4.13 - 70 Q CB 28.19 - 70 Q C 178.46 - 71 E N 119.92 - 71 E H 8.12 - 71 E CA 59.52 - 71 E HA 4.09 - 71 E CB 29.49 - 71 E C 178.91 - 72 D N 121.22 - 72 D H 7.64 - 72 D CA 57.72 - 72 D HA 4.23 - 72 D CB 42.02 - 72 D C 178.63 - 73 T N 111.73 - 73 T H 8.65 - 73 T CA 66.14 - 73 T HA 3.67 - 73 T CB 67.08 - 73 T C 177.16 - 74 A N 126.41 - 74 A H 8.28 - 74 A CA 55.27 - 74 A HA 4.17 - 74 A CB 17.69 - 74 A C 181.01 - 75 K N 119.21 - 75 K H 7.54 - 75 K CA 59.53 - 75 K HA 4.03 - 75 K CB 32.83 - 75 K C 180.12 - 80 T N 122.25 - 80 T H 7.95 - 80 T CA 64.65 - 80 T HA 4.44 - 80 T C 176.79 - 81 V N 122.36 - 81 V H 7.96 - 81 V CA 65.23 - 81 V HA 3.86 - 81 V CB 31.64 - 87 N CA 52.37 - 87 N HA 4.84 - 87 N CB 36.65 - 87 N C 175.12 - 88 Y N 117.05 - 88 Y H 7.77 - 88 Y CA 57.99 - 88 Y HA 4.80 - 88 Y CB 40.63 - 88 Y C 173.63 - 89 D N 124.70 - 89 D H 8.21 - 89 D CA 53.43 - 89 D HA 4.92 - 89 D CB 40.28 - 89 D C 174.15 - 90 L N 125.96 - 90 L H 8.12 - 90 L CA 53.32 - 90 L HA 5.18 - 90 L CB 44.42 - 90 L C 176.74 - 91 R N 123.83 - 91 R H 9.30 - 91 R CA 53.64 - 91 R HA 4.77 - 91 R CB 32.46 - 91 R C 175.63 - 92 S N 121.02 - 92 S H 8.86 - 92 S CA 58.76 - 92 S HA 4.72 - 92 S CB 63.51 - 99 V N 116.68 - 99 V H 8.87 - 99 V CA 60.06 - 99 V HA 4.62 - 99 V CB 35.58 - 99 V C 174.45 - 100 L N 128.48 - 100 L H 9.95 - 100 L CA 54.50 - 100 L HA 4.63 - 100 L CB 42.03 - 100 L C 175.40 - 101 V N 125.21 - 101 V H 8.71 - 101 V CA 63.35 - 101 V HA 4.19 - 101 V CB 33.03 - 101 V C 176.57 - 102 S N 111.26 - 102 S H 7.59 - 102 S CA 57.73 - 102 S HA 4.55 - 102 S CB 64.60 - 102 S C 171.82 - 103 L N 120.18 - 103 L H 8.67 - 103 L CA 52.57 - 103 L HA 5.27 - 103 L CB 45.10 - 103 L C 177.57 - 104 R N 118.74 - 104 R H 8.12 - 104 R CA 55.53 - 104 R HA 4.41 - 104 R CB 29.73 - 104 R C 174.88 - 105 S N 115.67 - 105 S H 7.66 - 105 S CA 58.09 - 105 S HA 4.28 - 105 S CB 65.23 - 105 S C 172.10 - 106 D N 117.58 - 106 D H 8.34 - 106 D CA 53.90 - 106 D HA 5.14 - 106 D CB 42.45 - 106 D C 171.46 - 107 Q N 111.71 - 107 Q H 8.11 - 107 Q CA 54.13 - 107 Q HA 5.00 - 107 Q CB 36.16 - 107 Q C 175.04 - 108 M N 121.84 - 108 M H 9.52 - 108 M CA 54.80 - 108 M HA 4.77 - 108 M CB 38.18 - 108 M C 175.65 - 109 T N 118.02 - 109 T H 8.67 - 109 T CA 61.42 - 109 T HA 4.50 - 109 T CB 69.29 - 109 T C 175.79 - 110 L N 123.95 - 110 L H 8.69 - 110 L CA 58.34 - 110 L HA 3.98 - 110 L CB 42.12 - 110 L C 178.45 - 111 Q N 118.71 - 111 Q H 9.34 - 111 Q CA 58.79 - 111 Q HA 3.96 - 111 Q CB 28.14 - 111 Q C 177.68 - 112 D N 122.35 - 112 D H 7.46 - 112 D CA 56.92 - 112 D HA 4.15 - 112 D CB 38.65 - 112 D C 178.26 - 113 A N 121.46 - 113 A H 8.31 - 113 A CA 55.01 - 113 A HA 4.11 - 113 A CB 19.98 - 113 A C 178.96 - 114 K N 119.76 - 114 K H 8.39 - 114 K CA 61.46 - 114 K HA 3.70 - 114 K CB 33.24 - 114 K C 177.38 - 115 V N 118.25 - 115 V H 7.32 - 115 V CA 66.00 - 115 V HA 3.67 - 115 V CB 32.10 - 115 V C 179.49 - 116 L N 121.15 - 116 L H 7.94 - 116 L CA 57.82 - 116 L HA 3.85 - 116 L CB 41.40 - 116 L C 178.24 - 117 L N 117.76 - 117 L H 9.15 - 117 L CA 57.18 - 117 L HA 3.94 - 117 L CB 41.61 - 117 L C 179.37 - 118 E N 119.07 - 118 E H 8.36 - 118 E CA 59.93 - 118 E HA 3.71 - 118 E CB 27.83 - 118 E C 179.32 - 119 A N 125.44 - 119 A H 7.71 - 119 A CA 55.18 - 119 A HA 4.18 - 119 A CB 17.64 - 119 A C 180.10 - 120 A N 122.25 - 120 A H 7.76 - 120 A CA 55.02 - 120 A HA 4.15 - 120 A CB 18.47 - 120 A C 180.38 - 121 L N 121.68 - 121 L H 8.49 - 121 L CA 57.59 - 121 L HA 3.93 - 121 L CB 42.03 - 121 L C 179.16 - -S2 -2 0.662714604655 N -3 0.710419513834 L -4 0.794138202477 S -5 0.871267631338 L -6 0.895531308312 S -7 0.907120540603 D -8 0.909096074004 L -9 0.920565361258 H -10 0.921429506164 R -11 0.920508598715 Q -12 0.902951925802 V -13 0.880406546372 S -14 0.861343507906 R -15 0.85842408887 L -16 0.851374521494 V -17 0.802997718735 Q -18 0.73787734623 Q -19 0.708964271892 E -20 0.718071693628 S -21 0.726291669508 G -22 0.708622370049 D -23 0.712788785295 C -24 0.752657883225 T -25 0.821294105408 G -26 0.858938672081 K -27 0.876011319137 L -28 0.864881785306 R -30 0.859361902791 N -31 0.861178518296 V -32 0.8484643997 A -33 0.820274966318 A -34 0.789902841094 N -35 0.777170649981 K -36 0.77540244116 E -37 0.797909187557 T -38 0.807654273416 T -39 0.827517215561 F -40 0.824894621781 Q -41 0.841530931592 G -42 0.855598189683 L -43 0.872921450972 T -44 0.865295906489 I -45 0.846590233268 A -46 0.825278523402 S -47 0.812718104275 G -48 0.821283038373 A -49 0.848971343719 R -50 0.887921211763 E -51 0.906256588035 S -52 0.912899627644 E -53 0.907118506628 K -54 0.907388527792 V -55 0.902669935123 F -56 0.906066223285 A -57 0.91345535762 Q -58 0.921587881775 T -59 0.919471599465 V -60 0.903335907918 L -61 0.888053784375 S -62 0.870314446426 H -63 0.845409701957 V -64 0.803539647895 A -67 0.796655545384 V -68 0.838174021394 L -69 0.867757988542 T -70 0.887802032993 Q -71 0.904367158918 E -72 0.915452573694 D -73 0.912445207193 T -74 0.900045765597 A -75 0.892996507495 K -80 0.859923535018 T -81 0.851712128188 V -87 0.755869579935 N -88 0.789615944717 Y -89 0.816241155595 D -90 0.84363279132 L -91 0.823893560132 R -92 0.768474843672 S -99 0.874437895777 V -100 0.846125640744 L -101 0.835668162527 V -102 0.841483750788 S -103 0.849320092743 L -104 0.840541338819 R -105 0.84809676137 S -106 0.862314935304 D -107 0.868878409053 Q -108 0.836585759578 M -109 0.818085598348 T -110 0.832961691223 L -111 0.867439809338 Q -112 0.893312750813 D -113 0.891125453442 A -114 0.893685513325 K -115 0.891307638342 V -116 0.894042410373 L -117 0.892344179486 L -118 0.891448480395 E -119 0.874423485991 A -120 0.857469473837 A -121 0.843520494325 L - -pH -5.00 diff --git a/train_model/shifts/adrenodoxin.tab b/train_model/shifts/adrenodoxin.tab deleted file mode 100644 index 08bb857..0000000 --- a/train_model/shifts/adrenodoxin.tab +++ /dev/null @@ -1,677 +0,0 @@ - -DATA SEQUENCE SSSEDKITVH FINRDGETLT TKGKIGDSLL DVVVQNNLDI DGFGAcEGTL -DATA SEQUENCE AcSTcHLIFE QHIFEKLEAI TDEENDMLDL AYGLTDRSRL GcQIcLTKAM -DATA SEQUENCE DNMTVRVPDA VSDARESIDM GMNSSKIE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %-4s %8.2f - - 3 S CA 58.57 - 3 S CB 63.33 - 4 E HA 4.36 - 4 E H 8.39 - 4 E C 175.95 - 4 E CA 56.77 - 4 E CB 29.87 - 4 E N 121.20 - 5 D HA 4.66 - 5 D H 8.25 - 5 D C 175.15 - 5 D CA 54.28 - 5 D CB 40.63 - 5 D N 120.73 - 8 T HA 4.85 - 8 T H 8.76 - 8 T C 173.78 - 8 T CA 63.10 - 8 T CB 68.94 - 8 T N 121.32 - 9 V HA 4.28 - 9 V H 8.53 - 9 V C 173.21 - 9 V CA 60.99 - 9 V CB 35.23 - 9 V N 124.54 - 10 H HA 5.52 - 10 H H 8.57 - 10 H C 174.34 - 10 H CA 54.28 - 10 H CB 31.34 - 10 H N 125.48 - 11 F HA 5.20 - 11 F H 9.56 - 11 F C 175.27 - 11 F CA 55.62 - 11 F CB 41.47 - 11 F N 122.32 - 12 I HA 4.78 - 12 I H 9.02 - 12 I C 175.84 - 12 I CA 60.42 - 12 I CB 37.15 - 12 I N 122.90 - 13 N HA 4.81 - 13 N H 8.85 - 13 N C 176.75 - 13 N CA 51.21 - 13 N CB 38.59 - 13 N N 125.07 - 14 R HA 4.13 - 14 R H 8.55 - 14 R C 176.07 - 14 R CA 59.08 - 14 R CB 29.55 - 14 R N 118.92 - 15 D HA 4.66 - 15 D H 7.67 - 15 D C 176.46 - 15 D CA 53.51 - 15 D CB 40.42 - 15 D N 116.04 - 16 G HA2 4.28 - 16 G H 8.17 - 16 G HA3 3.55 - 16 G C 175.81 - 16 G CA 45.26 - 16 G N 108.31 - 17 E HA 4.38 - 17 E H 7.97 - 17 E C 175.38 - 17 E CA 56.01 - 17 E CB 30.04 - 17 E N 122.32 - 18 T HA 5.01 - 18 T H 8.63 - 18 T C 174.13 - 18 T CA 62.91 - 18 T CB 68.73 - 18 T N 119.09 - 19 L HA 4.88 - 19 L H 10.02 - 19 L C 175.38 - 19 L CA 53.32 - 19 L CB 42.57 - 19 L N 131.28 - 20 T HA 5.01 - 20 T H 8.80 - 20 T C 173.90 - 20 T CA 63.87 - 20 T CB 70.03 - 20 T N 122.96 - 21 T HA 4.83 - 21 T H 8.82 - 21 T C 171.61 - 21 T CA 60.04 - 21 T CB 70.03 - 21 T N 122.49 - 22 K HA 5.66 - 22 K H 7.97 - 22 K C 176.18 - 22 K CA 53.90 - 22 K CB 35.64 - 22 K N 118.33 - 23 G HA2 4.70 - 23 G H 8.81 - 23 G HA3 3.32 - 23 G C 170.73 - 23 G CA 43.92 - 23 G N 107.14 - 25 I HA 3.40 - 25 I H 8.30 - 25 I C 177.35 - 25 I CA 63.30 - 25 I CB 36.66 - 25 I N 122.49 - 26 G HA2 4.61 - 26 G H 8.84 - 26 G HA3 3.68 - 26 G C 173.94 - 26 G CA 45.07 - 26 G N 117.04 - 27 D HA 4.96 - 27 D H 8.09 - 27 D C 176.18 - 27 D CA 54.47 - 27 D CB 41.07 - 27 D N 122.32 - 28 S HA 5.89 - 28 S H 9.68 - 28 S C 176.41 - 28 S CA 57.16 - 28 S CB 66.14 - 28 S N 118.04 - 29 L HA 4.33 - 29 L H 8.16 - 29 L C 179.04 - 29 L CA 57.92 - 29 L CB 40.88 - 29 L N 118.68 - 30 L HA 4.61 - 30 L H 7.26 - 30 L C 176.42 - 30 L CA 58.31 - 30 L CB 42.61 - 30 L N 116.75 - 31 D HA 4.43 - 31 D H 7.87 - 31 D C 178.01 - 31 D CA 57.92 - 31 D CB 39.97 - 31 D N 120.73 - 32 V HA 3.70 - 32 V H 7.75 - 32 V C 178.13 - 32 V CA 66.37 - 32 V CB 31.91 - 32 V N 117.16 - 33 V HA 3.16 - 33 V H 7.42 - 33 V C 177.78 - 33 V CA 67.13 - 33 V CB 31.77 - 33 V N 120.97 - 34 V HA 3.82 - 34 V H 8.46 - 34 V C 180.87 - 34 V CA 66.17 - 34 V CB 32.42 - 34 V N 118.33 - 37 N HA 4.43 - 37 N H 7.83 - 37 N C 174.47 - 37 N CA 54.09 - 37 N CB 36.96 - 37 N N 117.16 - 38 L HA 5.02 - 38 L H 7.78 - 38 L C 177.67 - 38 L CA 55.43 - 38 L CB 41.71 - 38 L N 115.52 - 40 I HA 4.24 - 40 I H 7.59 - 40 I C 175.61 - 40 I CA 60.04 - 40 I CB 38.26 - 40 I N 123.78 - 41 D HA 4.47 - 41 D H 8.53 - 41 D C 177.90 - 41 D CA 56.77 - 41 D CB 41.28 - 41 D N 127.77 - 42 G HA2 4.13 - 42 G H 8.99 - 42 G HA3 3.85 - 42 G C 173.78 - 42 G CA 46.22 - 42 G N 113.70 - 43 F HA 4.18 - 43 F H 7.64 - 43 F C 178.01 - 43 F CA 59.27 - 43 F CB 40.85 - 57 L HA 4.94 - 57 L H 9.39 - 57 L C 173.56 - 57 L CA 53.70 - 57 L CB 49.06 - 57 L N 128.35 - 58 I HA 4.58 - 58 I H 8.46 - 58 I C 176.75 - 58 I CA 61.38 - 58 I CB 39.98 - 58 I N 119.50 - 59 F HA 4.63 - 59 F H 8.66 - 59 F C 175.50 - 59 F CA 58.31 - 59 F CB 42.58 - 59 F N 127.88 - 60 E HA 4.46 - 60 E H 9.18 - 60 E C 178.78 - 60 E CA 56.77 - 60 E CB 31.56 - 60 E N 119.39 - 61 Q HA 3.86 - 61 Q H 9.58 - 61 Q C 176.39 - 61 Q CA 60.23 - 61 Q CB 28.96 - 61 Q N 125.30 - 62 H HA 4.55 - 62 H H 8.42 - 62 H C 176.64 - 62 H CA 58.88 - 62 H CB 29.38 - 62 H N 112.82 - 63 I HA 3.93 - 63 I H 6.30 - 63 I C 177.44 - 63 I CA 59.84 - 63 I CB 36.09 - 63 I N 119.56 - 64 F HA 3.63 - 64 F H 8.70 - 64 F C 177.21 - 64 F CA 61.57 - 64 F CB 40.20 - 64 F N 120.26 - 65 E HA 4.13 - 65 E H 7.97 - 65 E C 176.30 - 65 E CA 57.92 - 65 E CB 29.61 - 65 E N 113.23 - 66 K HA 4.47 - 66 K H 7.43 - 66 K C 176.30 - 66 K CA 54.86 - 66 K CB 33.04 - 66 K N 116.92 - 67 L HA 4.13 - 67 L H 6.76 - 67 L C 177.10 - 67 L CA 54.47 - 67 L CB 41.07 - 67 L N 119.27 - 68 E HA 4.01 - 68 E H 9.05 - 68 E C 175.73 - 68 E CA 56.77 - 68 E CB 29.61 - 68 E N 121.96 - 69 A HA 4.01 - 69 A H 8.21 - 69 A C 178.13 - 69 A CA 52.75 - 69 A CB 18.58 - 69 A N 123.90 - 70 I HA 4.03 - 70 I H 8.37 - 70 I C 175.84 - 70 I CA 62.91 - 70 I CB 39.12 - 70 I N 124.43 - 71 T HA 4.58 - 71 T H 7.91 - 71 T C 175.50 - 71 T CA 60.80 - 71 T CB 71.97 - 71 T N 118.27 - 72 D HA 4.36 - 72 D H 8.96 - 72 D C 177.55 - 72 D CA 57.73 - 72 D CB 39.77 - 72 D N 122.49 - 73 E HA 4.09 - 73 E H 8.95 - 73 E C 179.04 - 73 E CA 60.61 - 73 E CB 28.96 - 73 E N 117.39 - 74 E HA 4.01 - 74 E H 7.52 - 74 E C 177.76 - 74 E CA 59.27 - 74 E CB 28.75 - 74 E N 119.50 - 75 N HA 4.42 - 75 N H 8.56 - 75 N C 176.87 - 75 N CA 57.16 - 75 N CB 38.90 - 75 N N 119.56 - 76 D HA 4.35 - 76 D H 8.32 - 76 D C 178.35 - 76 D CA 57.16 - 76 D CB 40.32 - 76 D N 117.33 - 77 M HA 4.62 - 77 M H 7.06 - 77 M C 179.61 - 77 M CA 55.62 - 77 M CB 33.72 - 77 M N 116.10 - 78 L HA 3.90 - 78 L H 8.79 - 78 L C 178.13 - 78 L CA 57.73 - 78 L CB 41.44 - 78 L N 123.55 - 79 D HA 4.50 - 79 D H 7.85 - 79 D C 177.21 - 79 D CA 56.77 - 79 D CB 41.07 - 79 D N 115.87 - 80 L HA 4.45 - 80 L H 7.10 - 80 L C 177.10 - 80 L CA 53.90 - 80 L CB 41.93 - 80 L N 116.63 - 81 A HA 4.28 - 81 A H 7.85 - 81 A C 176.66 - 81 A CA 52.36 - 81 A CB 19.27 - 81 A N 124.02 - 82 Y HA 4.55 - 82 Y H 8.25 - 82 Y C 176.56 - 82 Y CA 57.92 - 82 Y CB 38.99 - 82 Y N 122.43 - 83 G HA2 4.17 - 83 G H 8.34 - 83 G HA3 3.70 - 83 G C 174.56 - 83 G CA 46.41 - 83 G N 112.65 - 84 L HA 3.93 - 84 L H 7.32 - 84 L C 176.41 - 84 L CA 56.83 - 84 L CB 42.58 - 84 L N 118.51 - 85 T HA 4.42 - 85 T H 8.77 - 85 T C 174.47 - 85 T CA 60.04 - 85 T CB 73.62 - 85 T N 116.69 - 86 D HA 4.51 - 86 D H 8.56 - 86 D C 175.61 - 86 D CA 54.66 - 86 D CB 39.43 - 86 D N 117.74 - 87 R HA 2.99 - 87 R H 8.07 - 87 R C 175.00 - 87 R CA 54.82 - 87 R CB 30.16 - 87 R N 119.57 - 88 S HA 5.50 - 88 S H 6.88 - 88 S C 174.01 - 88 S CA 60.80 - 88 S CB 64.84 - 88 S N 119.56 - 89 R HA 4.96 - 89 R H 9.17 - 89 R C 175.50 - 89 R CA 52.75 - 89 R CB 34.15 - 89 R N 117.28 - 94 I C 176.41 - 94 I CA 57.71 - 94 I CB 36.53 - 95 c HA 4.73 - 95 c H 7.97 - 95 c C 174.65 - 95 c CA 53.51 - 95 c N 124.54 - 95 c CB 40.66 - 96 L HA 4.74 - 96 L H 9.03 - 96 L C 178.30 - 96 L CA 56.01 - 96 L CB 42.09 - 96 L N 121.55 - 97 T HA 4.77 - 97 T H 7.72 - 97 T C 174.81 - 97 T CA 59.08 - 97 T CB 71.54 - 97 T N 113.47 - 98 K HA 3.93 - 98 K H 9.04 - 98 K C 178.13 - 98 K CA 59.40 - 98 K CB 31.77 - 98 K N 120.56 - 99 A HA 4.24 - 99 A H 7.86 - 99 A C 177.67 - 99 A CA 53.70 - 99 A CB 18.41 - 99 A N 119.91 - 100 M HA 4.13 - 100 M H 7.62 - 100 M C 173.90 - 100 M CA 56.58 - 100 M CB 31.99 - 100 M N 115.58 - 101 D HA 4.51 - 101 D H 7.27 - 101 D C 177.55 - 101 D CA 56.77 - 101 D CB 40.86 - 101 D N 118.27 - 102 N HA 3.93 - 102 N H 10.04 - 102 N C 174.01 - 102 N CA 55.81 - 102 N CB 37.82 - 102 N N 122.96 - 103 M HA 4.74 - 103 M H 8.43 - 103 M C 172.87 - 103 M CA 56.58 - 103 M CB 31.34 - 103 M N 118.10 - 104 T HA 5.47 - 104 T H 8.57 - 104 T C 175.50 - 104 T CA 61.76 - 104 T CB 70.24 - 104 T N 116.69 - 105 V HA 4.62 - 105 V H 9.11 - 105 V C 172.98 - 105 V CA 58.31 - 105 V CB 34.15 - 105 V N 122.73 - 106 R HA 4.93 - 106 R H 8.44 - 106 R C 174.47 - 106 R CA 54.47 - 106 R CB 33.50 - 106 R N 121.14 - 107 V HA 4.57 - 107 V H 8.35 - 107 V C 177.56 - 107 V CA 59.84 - 107 V CB 32.11 - 107 V N 124.60 - 108 P HA 4.36 - 108 P C 175.69 - 108 P CA 62.72 - 108 P CB 32.20 - 109 D HA 4.51 - 109 D H 8.47 - 109 D C 175.15 - 109 D CA 54.86 - 109 D CB 41.28 - 109 D N 120.03 - 110 A HA 4.42 - 110 A H 8.16 - 110 A C 176.75 - 110 A CA 51.59 - 110 A CB 19.89 - 110 A N 122.28 - 111 V HA 3.97 - 111 V H 7.85 - 111 V C 174.81 - 111 V CA 61.95 - 111 V CB 32.63 - 111 V N 118.11 - 112 S HA 4.26 - 112 S H 8.12 - 112 S C 178.24 - 112 S CA 57.92 - 112 S CB 63.76 - 112 S N 118.68 - 113 D HA 4.30 - 113 D H 8.20 - 113 D C 175.73 - 113 D CA 54.03 - 113 D CB 41.07 - 113 D N 123.19 - 114 A HA 4.38 - 114 A H 8.23 - 114 A CA 52.52 - 114 A CB 19.02 - 114 A N 124.84 - 115 R HA 4.38 - 115 R H 8.28 - 115 R CA 56.19 - 115 R CB 30.48 - 115 R N 119.97 - 116 E HA 4.38 - 116 E H 8.37 - 116 E CA 56.41 - 116 E CB 30.04 - 116 E N 121.85 - 117 S HA 4.92 - 117 S H 8.28 - 117 S CA 58.14 - 117 S CB 63.54 - 117 S N 116.69 - 118 I HA 4.30 - 118 I H 8.05 - 118 I CA 61.16 - 118 I CB 38.69 - 118 I N 122.28 - 119 D HA 4.73 - 119 D H 8.35 - 119 D CA 54.25 - 119 D CB 41.07 - 119 D N 123.84 - 120 M CA 55.71 - 120 M CB 32.20 - 121 G HA2 4.62 - 121 G H 8.49 - 121 G C 173.95 - 121 G CA 45.65 - 121 G N 109.36 - 122 M HA 4.36 - 122 M H 8.11 - 122 M C 175.05 - 122 M CA 55.37 - 122 M CB 29.83 - 122 M N 119.62 - 123 N C 179.27 - 123 N H 8.03 - 123 N CA 54.86 - 123 N CB 40.42 - 123 N N 125.07 - -S2 -3 0.315133204799 S -4 0.393961318002 E -5 0.568640978061 D -8 0.829032654087 T -9 0.851316757749 V -10 0.85689955613 H -11 0.849897692093 F -12 0.82842160416 I -13 0.804049728025 N -14 0.782357387988 R -15 0.75204557874 D -16 0.743707384445 G -17 0.76404029442 E -18 0.822184566837 T -19 0.876785180253 L -20 0.904110795721 T -21 0.912822598723 T -22 0.912470273164 K -23 0.898851142937 G -25 0.836976174565 I -26 0.831726235417 G -27 0.845706518122 D -28 0.876342369152 S -29 0.885609301451 L -30 0.894153618516 L -31 0.902936953045 D -32 0.91470784658 V -33 0.920236947806 V -34 0.913493088642 V -37 0.833545020739 N -38 0.815684769744 L -40 0.823053033603 I -41 0.838777172525 D -42 0.831210207723 G -43 0.841817154069 F -57 0.88659671815 L -58 0.820908821477 I -59 0.799154795436 F -60 0.813382619749 E -61 0.86388974303 Q -62 0.887361901602 H -63 0.886621163934 I -64 0.880576762745 F -65 0.846435017555 E -66 0.804742819565 K -67 0.752100960156 L -68 0.718424420939 E -69 0.705835624902 A -70 0.744877759828 I -71 0.806876335249 T -72 0.875671293011 D -73 0.895269117576 E -74 0.898054068807 E -75 0.890868164413 N -76 0.884976181063 D -77 0.877049665537 M -78 0.86690073113 L -79 0.845630273841 D -80 0.749924244165 L -81 0.648573151551 A -82 0.619797259013 Y -83 0.664766092226 G -84 0.754027287325 L -85 0.8063525489 T -86 0.844194440931 D -87 0.885778605749 R -88 0.908160108232 S -89 0.917194380277 R -94 0.85597219809 I -95 0.857699740982 C -96 0.84521327279 L -97 0.835086208029 T -98 0.82876132344 K -99 0.834518815691 A -100 0.858501601726 M -101 0.880977332571 D -102 0.890201977022 N -103 0.887206091423 M -104 0.886289803588 T -105 0.892314602065 V -106 0.871398784301 R -107 0.835149977774 V -108 0.773376525977 P -109 0.737763749575 D -110 0.728487565259 A -111 0.753169271173 V -112 0.770020145073 S -113 0.727481857255 D -114 0.584773728792 A -115 0.53368767456 R -116 0.511294310172 E -117 0.573352983634 S -118 0.563168761064 I -119 0.590288147769 D -120 0.616333764404 M -121 0.702808855314 G -122 0.759454461133 M -123 0.809406723105 N - -pH -5.00 diff --git a/train_model/shifts/alpha_LP.tab b/train_model/shifts/alpha_LP.tab deleted file mode 100644 index fb96727..0000000 --- a/train_model/shifts/alpha_LP.tab +++ /dev/null @@ -1,1160 +0,0 @@ -REMARK GDB System Tue Apr Tue Apr 17 01:20:52 2001 (2001.107.01.20) -REMARK Table Adjusted Chemical Shifts, File /u/delaglio/talos/shifts/alpha_LP.tab, ID 3 -REMARK 4 Variables, 897 Entries -REMARK # preprint JBNMR: Davis ... Basus, March 01/98 -REMARK # Ad: wrong assignment: -REMARK # 158 M CB 39.1 -REMARK # added 0.433 ppm to all CA/CB shifts -REMARK # subtracted 2.26 ppm from all N shifts -REMARK # The only assignment for L76: -REMARK # 76 L N 121.24 -REMARK # Backbone atoms with bfactor 1.6 larger than the average: -REMARK # 47 G N 120.34 -REMARK # 47 G HA2 3.99 -REMARK # 47 G HA3 3.93 -REMARK # 47 G CA 47.833 -REMARK # 47 G C 175.7 -REMARK # 48 G N 105.84 -REMARK # 48 G HA2 3.68 -REMARK # 48 G HA3 4.27 -REMARK # 48 G CA 45.833 -REMARK # 48 G C 173.2 -REMARK # 71 S N 113.94 -REMARK # 71 S HA 4.20 -REMARK # 71 S CA 61.933 -REMARK # 71 S CB 64.033 -REMARK # 71 S C 175.3 -REMARK # 122 N N 122.34 -REMARK # 122 N HA 4.76 -REMARK # 122 N CA 53.533 -REMARK # 122 N CB 39.533 -REMARK # 122 N C 174.9 -REMARK # 123 Y N 122.24 -REMARK # 123 Y HA 4.99 -REMARK # 123 Y CA 56.033 -REMARK # 123 Y CB 39.133 -REMARK # 123 Y C 177.7 -REMARK # 124 A N 126.44 -REMARK # 124 A HA 4.06 -REMARK # 124 A CA 56.533 -REMARK # 124 A CB 18.733 -REMARK # 124 A C 180.5 -REMARK # 173 P HA 4.44 -REMARK # 173 P CA 63.633 -REMARK # 173 P CB 33.433 -REMARK # 173 P C 177.8 -REMARK # 174 A N 124.34 -REMARK # 174 A HA 3.79 -REMARK # 174 A CA 57.133 -REMARK # 174 A CB 19.333 -REMARK # 174 A C 180.0 -REMARK # 175 S N 109.94 -REMARK # 175 S HA 4.26 -REMARK # 175 S CA 61.233 -REMARK # 175 S CB 63.333 -REMARK # 175 S C 175.7 -REMARK # 176 Q N 119.14 -REMARK # 176 Q HA 4.53 -REMARK # 176 Q CA 55.733 -REMARK # 176 Q CB 31.333 -REMARK # 176 Q C 176.5 -REMARK Adjusted CA CB by adding -0.84 2001.107.01.20 - -DATA DB_NAME dbase -DATA TAB_NAME Adjusted Chemical Shifts -DATA TAB_ID 3 -DATA FIRST_RESID 1 -DATA SEQUENCE ANIVGGIEYS INNASLcSVG FSVTRGATKG FVTAGHcGTV NATARIGGAV -DATA SEQUENCE VGTFAARVFP GNDRAWVSLT SAQTLLPRVA NGSSFVTVRG STEAAVGAAV -DATA SEQUENCE cRSGRTTGYQ cGTITAKNVT ANYAEGAVRG LTQGNAcMGR GDSGGSWITS -DATA SEQUENCE AGQAQGVMSG GNVQSNGNNc GIPASQRSSL FERLQPILSQ YGLSLVTG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 A HA 4.120 - 1 A CA 51.493 - 1 A CB 19.493 - 1 A C 173.300 - 2 N N 118.940 - 2 N HA 5.140 - 2 N CA 52.093 - 2 N CB 38.393 - 2 N C 174.100 - 3 I N 125.740 - 3 I HA 3.750 - 3 I CA 59.993 - 3 I CB 34.193 - 3 I C 172.700 - 4 V N 123.740 - 4 V HA 4.170 - 4 V CA 59.693 - 4 V CB 36.893 - 4 V C 175.000 - 5 G N 109.840 - 5 G HA2 3.380 - 5 G HA3 3.670 - 5 G CA 47.693 - 5 G C 174.500 - 6 G N 111.740 - 6 G HA2 4.740 - 6 G HA3 3.420 - 6 G CA 44.493 - 6 G C 174.900 - 7 I N 111.540 - 7 I HA 4.440 - 7 I CA 61.093 - 7 I CB 38.593 - 7 I C 175.600 - 8 E N 121.340 - 8 E HA 4.600 - 8 E CA 56.493 - 8 E CB 32.493 - 8 E C 176.000 - 9 Y N 121.140 - 9 Y HA 5.310 - 9 Y CA 56.393 - 9 Y CB 41.393 - 9 Y C 172.300 - 10 S N 113.840 - 10 S HA 5.690 - 10 S CA 54.693 - 10 S CB 67.893 - 10 S C 175.600 - 11 I N 122.140 - 11 I HA 4.950 - 11 I CA 62.593 - 11 I CB 39.893 - 11 I C 176.900 - 12 N N 125.940 - 12 N HA 4.630 - 12 N CA 54.293 - 12 N CB 36.993 - 12 N C 173.800 - 13 N N 111.140 - 13 N HA 4.330 - 13 N CA 54.593 - 13 N CB 38.493 - 13 N C 175.300 - 14 A N 120.040 - 14 A HA 4.700 - 14 A CA 53.593 - 14 A CB 21.393 - 14 A C 176.900 - 15 S N 113.440 - 15 S HA 4.740 - 15 S CA 57.493 - 15 S CB 64.893 - 15 S C 172.700 - 16 L N 120.040 - 16 L HA 5.160 - 16 L CA 53.793 - 16 L CB 45.393 - 16 L C 176.600 - 17 c N 119.840 - 17 c HA 4.580 - 17 c CA 55.493 - 17 c CB 53.593 - 17 c C 171.800 - 18 S N 111.540 - 18 S HA 5.790 - 18 S CA 57.693 - 18 S CB 65.593 - 18 S C 173.800 - 19 V N 126.440 - 19 V HA 3.030 - 19 V CA 64.193 - 19 V CB 32.793 - 19 V C 176.600 - 20 G N 117.540 - 20 G HA2 4.100 - 20 G HA3 3.740 - 20 G CA 47.793 - 20 G C 171.700 - 21 F N 113.940 - 21 F HA 5.300 - 21 F CA 56.893 - 21 F CB 45.493 - 21 F C 176.300 - 22 S N 121.140 - 22 S HA 4.840 - 22 S CA 60.493 - 22 S CB 63.693 - 22 S C 174.700 - 23 V N 119.640 - 23 V HA 5.360 - 23 V CA 59.893 - 23 V CB 37.293 - 23 V C 172.900 - 24 T N 106.640 - 24 T HA 5.000 - 24 T CA 59.593 - 24 T CB 72.393 - 24 T C 174.100 - 25 R N 123.240 - 25 R HA 4.430 - 25 R CA 54.993 - 25 R CB 30.893 - 25 R C 177.000 - 26 G N 117.640 - 26 G HA2 3.650 - 26 G HA3 4.090 - 26 G CA 47.193 - 26 G C 175.000 - 27 A N 130.440 - 27 A HA 4.380 - 27 A CA 52.793 - 27 A CB 19.093 - 27 A C 178.300 - 28 T N 117.840 - 28 T HA 4.260 - 28 T CA 63.793 - 28 T CB 69.793 - 28 T C 173.600 - 29 K N 128.540 - 29 K HA 4.440 - 29 K CA 56.593 - 29 K CB 35.293 - 29 K C 175.900 - 30 G N 107.940 - 30 G HA2 5.560 - 30 G HA3 3.820 - 30 G CA 46.693 - 30 G C 173.600 - 31 F N 108.740 - 31 F HA 5.890 - 31 F CA 57.093 - 31 F CB 42.493 - 31 F C 175.300 - 32 V N 114.340 - 32 V HA 5.300 - 32 V CA 60.193 - 32 V CB 34.493 - 32 V C 176.300 - 33 T N 119.840 - 33 T HA 5.270 - 33 T CA 60.393 - 33 T CB 71.293 - 33 T C 171.400 - 34 A N 123.540 - 34 A HA 4.690 - 34 A CA 51.993 - 34 A CB 18.693 - 34 A C 178.300 - 35 G N 112.240 - 35 G HA2 3.970 - 35 G CA 48.593 - 35 G C 176.200 - 36 H N 116.040 - 36 H HA 3.620 - 36 H CA 57.593 - 36 H CB 24.293 - 36 H C 175.100 - 37 c N 116.540 - 37 c HA 4.010 - 37 c CA 60.193 - 37 c CB 45.093 - 37 c C 173.500 - 38 G N 103.640 - 38 G HA2 3.830 - 38 G HA3 1.850 - 38 G CA 44.893 - 38 G C 170.000 - 39 T N 106.040 - 39 T HA 4.160 - 39 T CA 58.893 - 39 T CB 70.693 - 39 T C 174.400 - 40 V N 119.940 - 40 V HA 3.200 - 40 V CA 66.493 - 40 V CB 31.093 - 40 V C 177.600 - 41 N N 119.040 - 41 N HA 4.310 - 41 N CA 56.093 - 41 N CB 37.593 - 41 N C 174.800 - 42 A N 123.240 - 42 A HA 4.500 - 42 A CA 53.093 - 42 A CB 19.393 - 42 A C 178.100 - 43 T N 117.440 - 43 T HA 4.480 - 43 T CA 64.193 - 43 T CB 70.093 - 43 T C 174.500 - 44 A N 131.540 - 44 A HA 5.970 - 44 A CA 50.093 - 44 A CB 20.993 - 44 A C 176.800 - 45 R N 121.240 - 45 R HA 5.580 - 45 R CA 54.693 - 45 R CB 34.593 - 45 R C 176.100 - 46 I N 120.040 - 46 I HA 4.520 - 46 I CA 61.793 - 46 I CB 41.193 - 46 I C 178.000 - 49 A N 124.140 - 49 A HA 4.800 - 49 A CA 50.393 - 49 A CB 20.993 - 49 A C 176.900 - 50 V N 122.240 - 50 V HA 3.980 - 50 V CA 64.893 - 50 V CB 31.993 - 50 V C 178.000 - 51 V N 119.540 - 51 V HA 4.880 - 51 V CA 60.293 - 51 V CB 32.793 - 51 V C 174.600 - 52 G N 106.440 - 52 G HA2 4.680 - 52 G HA3 4.280 - 52 G CA 46.193 - 52 G C 171.900 - 53 T N 110.440 - 53 T HA 5.450 - 53 T CA 58.893 - 53 T CB 72.793 - 53 T C 174.200 - 54 F N 123.440 - 54 F HA 3.760 - 54 F CA 59.993 - 54 F CB 40.793 - 54 F C 175.900 - 55 A N 131.440 - 55 A HA 4.030 - 55 A CA 52.993 - 55 A CB 19.093 - 55 A C 177.700 - 56 A N 116.040 - 56 A HA 4.420 - 56 A CA 51.793 - 56 A CB 23.293 - 56 A C 175.100 - 57 R N 115.440 - 57 R HA 5.500 - 57 R CA 55.093 - 57 R CB 33.593 - 57 R C 174.900 - 58 V N 120.640 - 58 V HA 4.400 - 58 V CA 63.393 - 58 V CB 35.393 - 58 V C 175.400 - 59 F N 126.440 - 59 F HA 5.480 - 59 F CA 57.393 - 59 F CB 41.393 - 60 P HA 4.160 - 60 P CA 63.493 - 60 P CB 30.093 - 60 P C 176.100 - 61 G N 111.640 - 61 G HA2 3.390 - 61 G HA3 4.670 - 61 G CA 47.793 - 61 G C 175.600 - 62 N N 119.740 - 62 N HA 5.700 - 62 N CA 52.493 - 62 N CB 42.493 - 62 N C 172.900 - 63 D N 114.240 - 63 D HA 5.740 - 63 D CA 54.393 - 63 D CB 39.693 - 63 D C 174.300 - 64 R N 113.840 - 64 R HA 5.590 - 64 R CA 54.093 - 64 R CB 36.293 - 64 R C 174.000 - 65 A N 120.040 - 65 A HA 5.110 - 65 A CA 51.993 - 65 A CB 25.993 - 65 A C 176.700 - 66 W N 114.140 - 66 W HA 5.180 - 66 W CA 56.093 - 66 W CB 31.693 - 66 W C 171.600 - 67 V N 123.040 - 67 V HA 3.380 - 67 V CA 60.093 - 67 V CB 32.893 - 67 V C 174.000 - 68 S N 120.940 - 68 S HA 4.580 - 68 S CA 56.193 - 68 S CB 63.593 - 68 S C 175.100 - 69 L N 126.340 - 69 L HA 5.430 - 69 L CA 52.993 - 69 L CB 44.093 - 69 L C 178.700 - 70 T N 112.140 - 70 T HA 4.640 - 70 T CA 61.293 - 70 T CB 69.893 - 70 T C 176.000 - 72 A N 121.540 - 72 A HA 4.340 - 72 A CA 52.693 - 72 A CB 19.293 - 72 A C 178.400 - 73 Q N 115.840 - 73 Q HA 4.390 - 73 Q CA 54.693 - 73 Q CB 27.493 - 73 Q C 175.000 - 74 T N 118.740 - 74 T HA 4.470 - 74 T CA 61.893 - 74 T CB 69.793 - 74 T C 173.700 - 75 L N 126.940 - 75 L HA 4.480 - 75 L CA 54.793 - 75 L CB 42.093 - 75 L C 176.200 - 77 P HA 4.880 - 77 P CA 60.993 - 77 P CB 28.493 - 77 P C 175.900 - 78 R N 118.040 - 78 R HA 5.710 - 78 R CA 54.893 - 78 R CB 37.893 - 78 R C 175.600 - 79 V N 122.640 - 79 V HA 4.200 - 79 V CA 61.493 - 79 V CB 35.693 - 79 V C 174.600 - 80 A N 130.540 - 80 A HA 4.060 - 80 A CA 54.193 - 80 A CB 18.993 - 80 A C 177.000 - 81 N N 119.440 - 81 N HA 4.360 - 81 N CA 51.193 - 81 N CB 37.193 - 81 N C 175.500 - 82 G N 114.940 - 82 G HA2 3.620 - 82 G HA3 4.020 - 82 G CA 46.893 - 82 G C 175.600 - 83 S N 122.240 - 83 S HA 4.500 - 83 S CA 58.793 - 83 S CB 63.393 - 83 S C 174.300 - 84 S N 117.840 - 84 S HA 4.600 - 84 S CA 55.293 - 84 S CB 63.793 - 84 S C 174.000 - 85 F N 116.740 - 85 F HA 5.270 - 85 F CA 56.193 - 85 F CB 41.593 - 85 F C 174.300 - 86 V N 122.040 - 86 V HA 4.380 - 86 V CA 61.293 - 86 V CB 34.993 - 86 V C 176.700 - 87 T N 126.240 - 87 T HA 4.750 - 87 T CA 63.993 - 87 T CB 69.093 - 87 T C 173.700 - 88 V N 128.040 - 88 V HA 3.980 - 88 V CA 63.393 - 88 V CB 31.893 - 88 V C 175.300 - 89 R N 126.540 - 89 R HA 4.810 - 89 R CA 55.693 - 89 R CB 32.193 - 89 R C 176.800 - 90 G N 105.440 - 90 G HA2 4.490 - 90 G HA3 3.940 - 90 G CA 45.593 - 90 G C 172.100 - 91 S N 113.940 - 91 S HA 5.080 - 91 S CA 56.593 - 91 S CB 63.393 - 91 S C 175.300 - 92 T N 123.940 - 92 T HA 4.020 - 92 T CA 64.993 - 92 T CB 68.493 - 92 T C 175.800 - 93 E N 133.540 - 93 E HA 4.410 - 93 E CA 57.793 - 93 E CB 30.193 - 93 E C 176.200 - 94 A N 130.740 - 94 A HA 4.490 - 94 A CA 51.093 - 94 A CB 19.193 - 94 A C 177.300 - 95 A N 125.040 - 95 A HA 4.270 - 95 A CA 51.193 - 95 A CB 20.893 - 95 A C 177.500 - 96 V N 117.640 - 96 V HA 3.400 - 96 V CA 65.893 - 96 V CB 31.193 - 96 V C 177.200 - 97 G N 117.440 - 97 G HA2 3.720 - 97 G HA3 4.520 - 97 G CA 44.593 - 97 G C 174.400 - 98 A N 123.240 - 98 A HA 4.460 - 98 A CA 52.193 - 98 A CB 20.993 - 98 A C 177.300 - 99 A N 122.840 - 99 A HA 5.000 - 99 A CA 51.993 - 99 A CB 19.393 - 99 A C 178.300 - 100 V N 121.040 - 100 V HA 4.520 - 100 V CA 61.093 - 100 V CB 35.693 - 100 V C 171.100 - 101 c N 122.740 - 101 c HA 5.120 - 101 c CA 55.593 - 101 c CB 49.493 - 101 c C 171.500 - 102 R N 115.940 - 102 R HA 5.110 - 102 R CA 53.093 - 102 R CB 29.093 - 102 R C 173.800 - 103 S N 109.740 - 103 S HA 5.190 - 103 S CA 55.893 - 103 S CB 66.693 - 103 S C 176.400 - 104 G N 117.040 - 104 G HA2 4.070 - 104 G HA3 4.690 - 104 G CA 46.493 - 104 G C 174.100 - 105 R N 114.040 - 105 R HA 4.410 - 105 R CA 56.793 - 105 R CB 28.493 - 105 R C 176.800 - 106 T N 119.740 - 106 T HA 4.380 - 106 T CA 65.393 - 106 T C 175.900 - 107 T N 110.940 - 107 T HA 4.530 - 107 T CA 61.393 - 107 T CB 70.493 - 107 T C 175.900 - 108 G N 112.740 - 108 G HA2 4.200 - 108 G HA3 4.000 - 108 G CA 46.593 - 108 G C 173.200 - 109 Y N 127.840 - 109 Y HA 5.610 - 109 Y CA 56.793 - 109 Y CB 40.793 - 109 Y C 176.300 - 110 Q N 125.540 - 110 Q HA 4.630 - 110 Q CA 53.193 - 110 Q CB 31.993 - 110 Q C 175.700 - 111 c N 117.540 - 111 c HA 5.260 - 111 c CA 56.193 - 111 c CB 48.293 - 111 c C 174.400 - 112 G N 110.140 - 112 G HA2 4.100 - 112 G HA3 4.300 - 112 G CA 46.193 - 112 G C 173.200 - 113 T N 119.640 - 113 T HA 5.500 - 113 T CA 60.593 - 113 T CB 72.693 - 113 T C 174.900 - 114 I N 121.740 - 114 I HA 4.510 - 114 I CA 62.093 - 114 I CB 37.793 - 114 I C 177.400 - 115 T N 121.340 - 115 T HA 4.590 - 115 T CA 62.193 - 115 T CB 69.893 - 115 T C 177.200 - 116 A N 122.240 - 116 A HA 4.500 - 116 A CA 53.093 - 116 A CB 21.993 - 116 A C 174.900 - 117 K N 117.940 - 117 K HA 4.690 - 117 K CA 55.193 - 117 K CB 36.693 - 117 K C 174.800 - 118 N N 118.040 - 118 N HA 3.810 - 118 N CA 54.093 - 118 N CB 37.393 - 118 N C 174.900 - 119 V N 123.740 - 119 V HA 3.960 - 119 V CA 62.693 - 119 V CB 33.193 - 119 V C 175.900 - 120 T N 122.040 - 120 T HA 5.120 - 120 T CA 61.193 - 120 T CB 69.993 - 120 T C 174.000 - 121 A N 130.340 - 121 A HA 4.320 - 121 A CA 49.993 - 121 A CB 21.593 - 121 A C 175.700 - 125 E N 113.240 - 125 E HA 4.100 - 125 E CA 58.493 - 125 E CB 29.293 - 125 E C 176.100 - 126 G N 106.640 - 126 G HA2 4.250 - 126 G HA3 3.720 - 126 G CA 43.793 - 126 G C 171.300 - 127 A N 120.240 - 127 A HA 4.970 - 127 A CA 51.893 - 127 A CB 19.493 - 127 A C 179.900 - 128 V N 123.640 - 128 V HA 4.040 - 128 V CA 61.993 - 128 V CB 34.293 - 128 V C 174.100 - 129 R N 124.140 - 129 R HA 4.770 - 129 R CA 54.893 - 129 R CB 32.693 - 129 R C 176.700 - 130 G N 105.040 - 130 G HA2 4.050 - 130 G CA 46.793 - 130 G C 177.500 - 131 L N 126.140 - 131 L HA 4.480 - 131 L CA 55.193 - 131 L CB 42.893 - 131 L C 176.500 - 132 T N 118.140 - 132 T HA 4.370 - 132 T CA 61.693 - 132 T CB 68.393 - 132 T C 170.900 - 133 Q N 126.940 - 133 Q HA 4.900 - 133 Q CA 54.193 - 133 Q CB 34.593 - 133 Q C 174.900 - 134 G N 112.840 - 134 G HA2 5.640 - 134 G HA3 3.890 - 134 G CA 44.693 - 134 G C 173.400 - 135 N N 112.740 - 135 N HA 4.940 - 135 N CA 51.593 - 135 N CB 38.293 - 135 N C 178.000 - 136 A N 118.340 - 136 A HA 4.200 - 136 A CA 51.893 - 136 A CB 19.293 - 136 A C 176.600 - 137 c N 121.440 - 137 c HA 4.930 - 137 c CA 55.993 - 137 c CB 48.093 - 137 c C 170.600 - 138 M N 115.140 - 138 M HA 4.660 - 138 M CA 54.393 - 138 M CB 34.293 - 138 M C 173.900 - 139 G N 107.340 - 139 G HA2 3.630 - 139 G HA3 4.950 - 139 G CA 44.593 - 139 G C 174.500 - 143 S HA 3.770 - 143 S CA 62.193 - 143 S C 171.600 - 144 G N 113.640 - 144 G CA 46.793 - 144 G C 172.300 - 145 G N 99.940 - 145 G HA2 4.360 - 145 G HA3 4.020 - 145 G CA 44.593 - 145 G C 173.500 - 146 S N 111.540 - 146 S HA 3.980 - 146 S CA 57.993 - 146 S CB 64.393 - 146 S C 175.000 - 147 W N 121.540 - 147 W HA 5.380 - 147 W CA 57.393 - 147 W CB 28.693 - 147 W C 176.100 - 148 I N 125.640 - 148 I HA 5.210 - 148 I CA 59.993 - 148 I CB 44.393 - 148 I C 172.600 - 149 T N 115.840 - 149 T HA 4.920 - 149 T CA 60.793 - 149 T CB 71.193 - 149 T C 177.000 - 150 S N 118.340 - 150 S HA 4.200 - 150 S CA 61.393 - 150 S CB 62.593 - 150 S C 175.400 - 151 A N 120.640 - 151 A HA 4.550 - 151 A CA 52.093 - 151 A CB 19.093 - 151 A C 178.300 - 152 G N 106.840 - 152 G HA2 3.710 - 152 G HA3 4.580 - 152 G CA 46.393 - 152 G C 175.400 - 153 Q N 116.740 - 153 Q HA 4.470 - 153 Q CA 53.493 - 153 Q CB 25.993 - 153 Q C 177.000 - 154 A N 136.440 - 154 A HA 4.170 - 154 A CA 53.493 - 154 A CB 21.493 - 154 A C 176.000 - 155 Q N 117.640 - 155 Q HA 4.450 - 155 Q CA 55.193 - 155 Q CB 31.393 - 155 Q C 177.000 - 156 G N 102.640 - 156 G HA2 4.230 - 156 G HA3 5.210 - 156 G CA 47.293 - 156 G C 171.300 - 157 V N 110.840 - 157 V HA 5.570 - 157 V CA 58.593 - 157 V CB 35.393 - 157 V C 176.300 - 158 M N 125.340 - 158 M HA 4.430 - 158 M CA 57.493 - 158 M C 175.300 - 159 S N 125.440 - 159 S HA 4.440 - 159 S CA 59.493 - 159 S CB 64.493 - 159 S C 174.300 - 160 G N 105.140 - 160 G CA 46.593 - 160 G C 171.100 - 161 G N 107.340 - 161 G C 174.500 - 162 N N 120.040 - 162 N HA 5.010 - 162 N CA 52.293 - 162 N CB 35.993 - 162 N C 175.900 - 163 V N 116.540 - 163 V HA 3.500 - 163 V CA 63.593 - 163 V CB 32.393 - 163 V C 176.200 - 164 Q N 121.840 - 164 Q HA 4.640 - 164 Q CA 54.093 - 164 Q CB 29.993 - 164 Q C 178.100 - 165 S N 117.640 - 165 S HA 4.220 - 165 S CA 61.593 - 165 S CB 62.693 - 165 S C 174.800 - 166 N N 117.840 - 166 N HA 4.600 - 166 N CA 52.893 - 166 N CB 37.093 - 166 N C 176.600 - 167 G N 107.340 - 167 G HA2 3.640 - 167 G HA3 4.460 - 167 G CA 45.493 - 167 G C 173.200 - 168 N N 115.640 - 168 N HA 5.610 - 168 N CA 53.093 - 168 N CB 42.693 - 168 N C 175.800 - 169 N N 117.940 - 169 N HA 5.340 - 169 N CA 51.893 - 169 N CB 36.993 - 169 N C 175.600 - 170 c N 116.640 - 170 c HA 4.320 - 170 c CA 57.593 - 170 c CB 43.893 - 170 c C 175.900 - 171 G N 109.440 - 171 G HA2 3.660 - 171 G HA3 4.250 - 171 G CA 45.193 - 171 G C 173.700 - 172 I N 114.140 - 172 I HA 4.820 - 172 I CA 57.593 - 172 I CB 37.993 - 177 R N 120.440 - 177 R HA 4.300 - 177 R CA 57.793 - 177 R CB 32.893 - 177 R C 175.000 - 178 S N 117.340 - 178 S HA 4.370 - 178 S CA 56.993 - 178 S CB 63.193 - 178 S C 172.900 - 179 S N 123.140 - 179 S HA 5.160 - 179 S CA 57.093 - 179 S CB 64.293 - 179 S C 172.700 - 180 L N 125.140 - 180 L HA 5.350 - 180 L CA 53.793 - 180 L CB 44.793 - 180 L C 176.800 - 181 F N 121.540 - 181 F HA 5.200 - 181 F CA 54.693 - 181 F CB 42.093 - 181 F C 171.500 - 182 E N 125.140 - 182 E HA 5.140 - 182 E CA 54.493 - 182 E CB 32.193 - 182 E C 177.100 - 183 R N 130.140 - 183 R HA 4.500 - 183 R CA 58.093 - 183 R CB 30.993 - 183 R C 175.900 - 184 L N 120.840 - 184 L HA 4.250 - 184 L CA 56.893 - 184 L CB 43.993 - 184 L C 179.300 - 185 Q N 119.640 - 185 Q HA 4.020 - 186 P HA 4.380 - 186 P CA 65.593 - 186 P CB 31.693 - 186 P C 179.300 - 187 I N 116.040 - 187 I HA 3.450 - 187 I CA 65.893 - 187 I CB 39.093 - 187 I C 177.800 - 188 L N 115.540 - 188 L HA 3.830 - 188 L CA 58.193 - 188 L CB 39.493 - 188 L C 180.500 - 189 S N 111.240 - 189 S HA 4.220 - 189 S CA 61.093 - 189 S CB 62.993 - 189 S C 175.500 - 190 Q N 122.140 - 190 Q HA 3.810 - 190 Q CA 59.293 - 190 Q CB 27.193 - 190 Q C 178.400 - 191 Y N 112.040 - 191 Y HA 4.870 - 191 Y CA 56.193 - 191 Y CB 38.493 - 191 Y C 175.500 - 192 G N 111.240 - 192 G HA2 3.800 - 192 G HA3 3.940 - 192 G CA 47.293 - 192 G C 175.400 - 193 L N 118.140 - 193 L HA 4.580 - 193 L CA 52.693 - 193 L CB 45.293 - 193 L C 176.300 - 194 S N 115.540 - 194 S HA 4.720 - 194 S CA 56.593 - 194 S CB 64.093 - 194 S C 174.200 - 195 L N 127.640 - 195 L HA 4.180 - 195 L CA 55.293 - 195 L CB 43.993 - 195 L C 176.700 - 196 V N 127.740 - 196 V HA 4.070 - 196 V CA 63.593 - 196 V CB 31.193 - 196 V C 175.400 - 197 T N 118.440 - 197 T HA 4.920 - 197 T CA 59.993 - 197 T CB 71.793 - 197 T C 174.500 - 198 G N 114.340 - 198 G HA2 3.390 - 198 G HA3 4.330 - 198 G CA 45.693 - -S2 -1 0.849456551412 A -2 0.854031017579 N -3 0.867860958532 I -4 0.862381675655 V -5 0.852210293973 G -6 0.833695086623 G -7 0.830975936646 I -8 0.853332713795 E -9 0.886372077407 Y -10 0.900953816513 S -11 0.865169763837 I -12 0.827065998439 N -13 0.805689675087 N -14 0.818450568336 A -15 0.848918131894 S -16 0.882449452179 L -17 0.906850620548 C -18 0.905402218995 S -19 0.891981790468 V -20 0.872158032275 G -21 0.876712762672 F -22 0.887747150706 S -23 0.901613548983 V -24 0.87849075608 T -25 0.809191739688 R -26 0.777151254723 G -27 0.735985538151 A -28 0.77205855735 T -29 0.797102562294 K -30 0.868488032985 G -31 0.900320187263 F -32 0.908973006591 V -33 0.898421833427 T -34 0.881564691467 A -35 0.886119073184 G -36 0.904669772811 H -37 0.922691858773 C -38 0.927719983349 G -39 0.910506930899 T -40 0.882674796615 V -41 0.828278007712 N -42 0.819759077868 A -43 0.838183543424 T -44 0.886753058998 A -45 0.881355115507 R -46 0.833809544624 I -49 0.828558598141 A -50 0.853028721812 V -51 0.87918238763 V -52 0.883655956213 G -53 0.87352160075 T -54 0.847995832509 F -55 0.84134285421 A -56 0.847729209582 A -57 0.862836235653 R -58 0.835795372162 V -59 0.830391124082 F -60 0.832919956751 P -61 0.872644153303 G -62 0.896220845069 N -63 0.913044454831 D -64 0.923470540682 R -65 0.917560890851 A -66 0.90609075547 W -67 0.889104103179 V -68 0.864234136166 S -69 0.835910590217 L -70 0.744804065956 T -72 0.663431269292 A -73 0.685317939625 Q -74 0.699688697747 T -75 0.738636647045 L -77 0.860502310664 P -78 0.87519646356 R -79 0.830510973745 V -80 0.799843760944 A -81 0.775613405655 N -82 0.777091472543 G -83 0.785013614036 S -84 0.80160044851 S -85 0.832263838114 F -86 0.833117383935 V -87 0.8289765969 T -88 0.792129191212 V -89 0.777574614095 R -90 0.78637946829 G -91 0.820474201374 S -92 0.845077452416 T -93 0.807945091028 E -94 0.785239116468 A -95 0.773584240393 A -96 0.790338579121 V -97 0.774201877845 G -98 0.782343929494 A -99 0.817961047003 A -100 0.887131181705 V -101 0.925137788513 C -102 0.922838820048 R -103 0.89040177199 S -104 0.847481535094 G -105 0.796143651139 R -106 0.776500690004 T -107 0.775718649579 T -108 0.805398947179 G -109 0.845003133906 Y -110 0.868693670391 Q -111 0.886120885151 C -112 0.857323644182 G -113 0.8471714922 T -114 0.814843229829 I -115 0.820849185016 T -116 0.824531031688 A -117 0.834711996986 K -118 0.828855272227 N -119 0.814334753031 V -120 0.822812631521 T -121 0.82894779379 A -125 0.828175071429 E -126 0.830668922567 G -127 0.830277476476 A -128 0.823536747533 V -129 0.807207222882 R -130 0.802417316622 G -131 0.807801821603 L -132 0.839568508851 T -133 0.866042037455 Q -134 0.876679902417 G -135 0.881463502961 N -136 0.885956599089 A -137 0.900320592647 C -138 0.879321497664 M -139 0.857783754971 G -143 0.903520463091 S -144 0.857656116208 G -145 0.806783190607 G -146 0.806599927029 S -147 0.837112484336 W -148 0.885043770593 I -149 0.86345815688 T -150 0.82889754041 S -151 0.799806499718 A -152 0.806571404121 G -153 0.810492236841 Q -154 0.833470524235 A -155 0.85632528371 Q -156 0.895442518852 G -157 0.898600484865 V -158 0.860990906562 M -159 0.816828315491 S -160 0.779242010576 G -161 0.74919413589 G -162 0.752381349814 N -163 0.769258013075 V -164 0.797267551983 Q -165 0.783343584719 S -166 0.766027192647 N -167 0.764635759593 G -168 0.795242799641 N -169 0.813269502198 N -170 0.82754959866 C -171 0.818177113845 G -172 0.831374627761 I -177 0.766809830315 R -178 0.805580432811 S -179 0.861382899337 S -180 0.890813488582 L -181 0.901471478001 F -182 0.88022041268 E -183 0.853664558737 R -184 0.831600881928 L -185 0.840526528159 Q -186 0.866242690631 P -187 0.89606275003 I -188 0.905255431097 L -189 0.894160412764 S -190 0.875230078169 Q -191 0.854197549878 Y -192 0.826015676529 G -193 0.799266377051 L -194 0.762585642059 S -195 0.72532913089 L -196 0.686010843909 V -197 0.664386841966 T -198 0.656150747322 G - -pH -5.00 diff --git a/train_model/shifts/apo_HPPK.tab b/train_model/shifts/apo_HPPK.tab deleted file mode 100644 index 209da74..0000000 --- a/train_model/shifts/apo_HPPK.tab +++ /dev/null @@ -1,692 +0,0 @@ - -DATA SEQUENCE TVAYIAIGSN LASPLEQVNA ALKALGDIPE SHILTVSSFY RTPPLGPQDQ -DATA SEQUENCE PDYLNAAVAL ETSLAPEELL NHTQRIELQQ GRVRKAERWG PRTLDLDIML -DATA SEQUENCE FGNEVINTER LTVPHYDMKN RGFMLWPLFE IAPELVFPDG EMLRQILHTR -DATA SEQUENCE AFDKLNKW - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %-4s %8.2f - - 1 T HA 3.65 - 1 T CA 61.91 - 1 T CB 69.34 - 2 V HA 4.28 - 2 V H 8.60 - 2 V CA 62.54 - 2 V N 128.79 - 3 A HA 4.98 - 3 A H 9.19 - 3 A CA 48.85 - 3 A CB 20.80 - 3 A N 132.76 - 4 Y HA 5.64 - 4 Y H 8.39 - 4 Y CA 56.64 - 4 Y CB 40.04 - 4 Y N 119.77 - 5 I HA 5.02 - 5 I H 9.37 - 5 I CA 59.44 - 5 I CB 41.68 - 5 I N 126.58 - 6 A HA 5.13 - 6 A H 9.70 - 6 A CA 51.02 - 6 A CB 20.71 - 6 A N 132.27 - 7 I HA 4.90 - 7 I H 8.61 - 7 I CA 59.64 - 7 I CB 40.54 - 7 I N 122.41 - 8 G HA2 5.68 - 8 G H 8.75 - 8 G HA3 3.91 - 8 G CA 44.64 - 8 G N 115.40 - 9 S N 115.74 - 9 S H 8.46 - 10 N N 124.92 - 10 N H 8.05 - 11 L N 120.48 - 11 L H 7.37 - 15 L HA 3.53 - 15 L H 8.05 - 15 L CA 59.19 - 15 L N 121.68 - 16 E N 118.60 - 16 E H 8.16 - 17 Q N 122.09 - 17 Q H 8.07 - 18 V HA 3.38 - 18 V H 8.32 - 18 V CA 67.03 - 18 V N 120.88 - 19 N N 119.12 - 19 N H 8.42 - 20 A N 124.57 - 20 A H 8.02 - 21 A N 124.05 - 21 A H 8.38 - 22 L HA 3.99 - 22 L H 8.42 - 22 L CA 58.10 - 22 L CB 41.44 - 22 L N 119.12 - 23 K HA 4.02 - 23 K H 7.75 - 23 K CA 59.07 - 23 K N 121.43 - 24 A HA 4.23 - 24 A H 7.76 - 24 A CA 54.83 - 24 A N 121.77 - 25 L HA 3.92 - 25 L H 8.71 - 25 L CA 57.20 - 25 L CB 42.04 - 25 L N 121.96 - 26 G HA2 3.92 - 26 G H 7.52 - 26 G HA3 3.92 - 26 G CA 45.72 - 26 G N 103.21 - 27 D HA 4.93 - 27 D H 7.23 - 27 D CA 53.28 - 27 D CB 41.54 - 27 D N 119.35 - 28 I HA 3.83 - 28 I H 7.05 - 28 I CA 60.94 - 28 I CB 37.68 - 28 I N 125.34 - 29 P HA 4.36 - 29 P CA 63.02 - 29 P CB 32.39 - 30 E HA 3.96 - 30 E H 8.78 - 30 E CA 56.68 - 30 E N 115.45 - 31 S HA 5.96 - 31 S H 7.18 - 31 S CA 57.14 - 31 S CB 67.46 - 31 S N 111.55 - 32 H HA 4.92 - 32 H H 8.87 - 32 H CA 55.11 - 32 H CB 30.74 - 32 H N 117.48 - 33 I HA 3.91 - 33 I H 8.98 - 33 I CA 62.82 - 33 I CB 38.93 - 33 I N 124.28 - 34 L HA 4.53 - 34 L H 9.07 - 34 L CA 55.78 - 34 L N 129.45 - 35 T HA 4.60 - 35 T H 7.30 - 35 T CA 61.02 - 35 T CB 62.63 - 35 T N 111.94 - 36 V HA 4.84 - 36 V H 8.41 - 36 V CA 60.81 - 36 V CB 34.87 - 36 V N 125.66 - 37 S HA 4.29 - 37 S H 9.15 - 37 S CA 59.16 - 37 S CB 65.62 - 37 S N 123.58 - 38 S HA 4.34 - 38 S H 9.37 - 38 S CA 59.73 - 38 S N 113.54 - 39 F HA 5.44 - 39 F H 8.61 - 39 F CA 53.54 - 39 F CB 37.37 - 39 F N 122.41 - 40 Y HA 5.12 - 40 Y H 9.43 - 40 Y CA 58.34 - 40 Y CB 40.93 - 40 Y N 124.03 - 41 R HA 5.74 - 41 R H 8.31 - 41 R CA 54.37 - 41 R CB 34.25 - 41 R N 123.34 - 42 T HA 4.54 - 42 T H 8.31 - 42 T CA 59.85 - 42 T CB 69.97 - 42 T N 127.20 - 51 P HA 4.49 - 51 P CA 62.31 - 51 P CB 32.14 - 52 D HA 4.60 - 52 D H 7.91 - 52 D CA 54.71 - 52 D N 119.90 - 53 Y HA 4.90 - 53 Y H 8.49 - 53 Y CA 56.34 - 53 Y N 120.03 - 54 L HA 5.43 - 54 L H 8.55 - 54 L CA 54.29 - 54 L CB 43.66 - 54 L N 126.35 - 55 N HA 6.08 - 55 N H 9.02 - 55 N CA 52.82 - 55 N CB 44.75 - 55 N N 122.96 - 56 A HA 4.94 - 56 A H 9.11 - 56 A CA 51.31 - 56 A CB 23.08 - 56 A N 122.45 - 57 A HA 5.67 - 57 A H 9.30 - 57 A CA 50.80 - 57 A N 123.09 - 58 V HA 4.91 - 58 V H 9.15 - 58 V CA 59.59 - 58 V N 118.60 - 59 A HA 4.86 - 59 A H 8.49 - 59 A CA 49.82 - 59 A N 128.86 - 60 L HA 4.78 - 60 L H 9.21 - 60 L CA 52.93 - 60 L CB 47.03 - 60 L N 128.72 - 61 E HA 4.74 - 61 E H 8.73 - 61 E CA 54.67 - 61 E CB 29.52 - 61 E N 129.27 - 62 T HA 5.55 - 62 T H 9.08 - 62 T CA 60.37 - 62 T CB 70.62 - 62 T N 121.66 - 63 S HA 5.02 - 63 S H 8.17 - 63 S CA 57.51 - 63 S CB 63.64 - 63 S N 123.03 - 64 L HA 4.28 - 64 L H 8.48 - 64 L CA 54.51 - 64 L CB 42.54 - 64 L N 124.29 - 65 A HA 4.66 - 65 A H 8.31 - 65 A CA 50.14 - 65 A N 123.10 - 66 P HA 4.47 - 66 P CA 65.84 - 66 P CB 30.34 - 67 E HA 3.81 - 67 E H 8.75 - 67 E CA 59.46 - 67 E N 114.49 - 68 E HA 4.39 - 68 E H 6.87 - 68 E CA 57.63 - 68 E N 119.33 - 69 L N 121.75 - 69 L H 8.07 - 70 L N 120.58 - 70 L H 7.94 - 71 N HA 4.39 - 71 N H 7.58 - 71 N CA 55.68 - 71 N CB 36.67 - 71 N N 117.71 - 72 H HA 4.46 - 72 H H 7.62 - 72 H CA 60.98 - 72 H N 118.98 - 73 T HA 3.97 - 73 T H 9.08 - 73 T CA 66.82 - 73 T N 114.64 - 74 Q HA 4.28 - 74 Q H 8.79 - 74 Q N 122.07 - 75 R HA 4.22 - 75 R H 7.55 - 75 R CA 59.17 - 75 R N 121.84 - 76 I HA 3.80 - 76 I H 8.10 - 76 I CA 65.46 - 76 I N 121.97 - 77 E HA 3.75 - 77 E CA 60.34 - 78 L HA 4.13 - 78 L CB 41.71 - 81 G HA2 4.23 - 81 G H 7.90 - 81 G HA3 4.23 - 81 G CA 46.92 - 81 G N 107.91 - 93 T HA 4.93 - 93 T CA 61.34 - 94 L HA 4.82 - 94 L H 7.07 - 94 L CA 53.54 - 94 L N 122.88 - 95 D HA 5.08 - 95 D CA 52.41 - 97 D CA 52.19 - 97 D H 8.56 - 97 D N 121.08 - 98 I HA 4.21 - 98 I H 9.61 - 98 I CA 62.94 - 98 I N 126.13 - 99 M HA 4.58 - 99 M H 9.25 - 99 M CA 59.94 - 99 M N 128.07 - 100 L HA 4.82 - 100 L H 7.42 - 100 L CA 53.85 - 100 L N 114.11 - 101 F HA 4.58 - 101 F H 9.61 - 101 F CA 57.42 - 101 F CB 41.11 - 101 F N 127.01 - 102 G HA2 3.90 - 102 G H 8.29 - 102 G HA3 3.90 - 102 G CA 47.25 - 102 G N 115.33 - 103 N HA 5.20 - 103 N H 9.13 - 103 N CA 51.59 - 103 N CB 38.90 - 103 N N 128.18 - 104 E HA 4.30 - 104 E H 8.20 - 104 E CA 57.34 - 104 E CB 30.42 - 104 E N 118.65 - 105 V HA 4.68 - 105 V H 8.07 - 105 V CA 61.56 - 105 V CB 32.73 - 105 V N 120.83 - 106 I HA 4.36 - 106 I H 9.20 - 106 I CA 60.41 - 106 I N 129.53 - 107 N HA 5.47 - 107 N H 9.09 - 107 N CA 52.87 - 107 N CB 41.73 - 107 N N 127.81 - 108 T HA 4.95 - 108 T H 8.57 - 108 T CA 59.17 - 108 T CB 72.43 - 108 T N 115.57 - 109 E HA 4.05 - 109 E CA 58.94 - 109 E CB 28.94 - 110 R HA 4.27 - 110 R H 7.85 - 110 R CA 56.60 - 110 R N 114.80 - 111 L HA 4.11 - 111 L H 7.36 - 111 L CA 53.21 - 111 L N 120.94 - 112 T HA 5.19 - 112 T H 8.38 - 112 T CA 62.75 - 112 T CB 71.13 - 112 T N 124.09 - 113 V HA 4.30 - 113 V H 9.22 - 113 V CA 59.09 - 113 V CB 37.10 - 113 V N 127.26 - 114 P HA 5.32 - 114 P CA 62.22 - 114 P CB 34.24 - 115 H HA 4.63 - 115 H H 8.70 - 115 H CA 58.94 - 115 H CB 31.07 - 115 H N 125.80 - 116 Y HA 4.48 - 116 Y CA 59.94 - 117 D N 124.27 - 117 D H 8.66 - 118 M HA 3.94 - 118 M H 7.49 - 118 M CA 59.68 - 118 M N 120.94 - 119 K HA 3.81 - 119 K H 7.99 - 119 K CA 58.80 - 119 K CB 31.45 - 119 K N 115.86 - 120 N HA 5.07 - 120 N H 7.47 - 120 N CA 52.05 - 120 N N 111.42 - 121 R HA 4.35 - 121 R H 6.96 - 121 R CA 53.24 - 121 R N 119.67 - 122 G HA2 4.07 - 122 G HA3 2.84 - 122 G CA 47.36 - 123 F HA 4.37 - 123 F H 7.02 - 123 F CA 57.44 - 123 F CB 37.07 - 123 F N 113.33 - 124 M HA 4.40 - 124 M H 6.42 - 124 M N 118.10 - 125 L HA 3.77 - 125 L H 7.25 - 125 L CA 57.21 - 125 L CB 42.73 - 125 L N 116.23 - 126 W HA 4.78 - 126 W H 8.53 - 126 W CA 61.84 - 126 W N 117.78 - 127 P HA 4.45 - 127 P CA 65.71 - 127 P CB 30.42 - 128 L HA 3.83 - 128 L H 6.44 - 128 L CA 56.83 - 128 L N 115.87 - 129 F HA 3.94 - 129 F H 8.47 - 129 F CA 59.79 - 129 F N 119.92 - 130 E HA 3.89 - 130 E H 7.45 - 130 E CA 58.67 - 130 E N 117.27 - 131 I HA 4.55 - 131 I H 6.82 - 131 I CA 61.09 - 131 I CB 38.68 - 131 I N 107.21 - 132 A HA 4.80 - 132 A H 8.26 - 132 A CA 50.44 - 132 A CB 18.63 - 132 A N 129.37 - 133 P HA 4.16 - 133 P CA 64.39 - 133 P CB 31.13 - 134 E HA 4.57 - 134 E H 8.17 - 134 E CA 53.83 - 134 E CB 35.49 - 134 E N 115.78 - 135 L HA 3.86 - 135 L H 7.18 - 135 L CA 57.63 - 135 L CB 42.04 - 135 L N 123.16 - 136 V HA 4.55 - 136 V H 8.31 - 136 V CA 60.82 - 136 V CB 33.88 - 136 V N 128.77 - 137 F HA 4.25 - 137 F H 9.10 - 137 F CA 58.45 - 137 F CB 38.02 - 137 F N 126.41 - 138 P HA 4.48 - 138 P CA 65.46 - 139 D HA 4.54 - 139 D H 7.40 - 139 D CA 53.25 - 139 D CB 40.03 - 139 D N 112.25 - 140 G HA2 4.44 - 140 G H 8.28 - 140 G HA3 3.56 - 140 G CA 44.53 - 140 G N 109.39 - 141 E HA 4.33 - 141 E H 7.88 - 141 E CA 56.96 - 141 E CB 30.20 - 141 E N 122.00 - 142 M HA 4.84 - 142 M H 9.15 - 142 M CA 55.60 - 142 M N 123.95 - 143 L HA 4.14 - 143 L H 8.31 - 143 L CA 58.47 - 143 L CB 40.21 - 143 L N 128.09 - 144 R HA 3.55 - 144 R H 9.49 - 144 R CA 59.52 - 144 R N 116.86 - 145 Q HA 4.27 - 145 Q H 6.64 - 145 Q CA 57.83 - 145 Q N 116.64 - 146 I HA 3.69 - 146 I H 7.77 - 146 I CA 64.84 - 146 I N 123.09 - 147 L HA 3.73 - 147 L H 7.32 - 147 L CA 57.33 - 147 L CB 41.47 - 147 L N 117.33 - 148 H HA 4.52 - 148 H H 7.46 - 148 H CA 58.04 - 148 H N 116.93 - 149 T HA 4.15 - 149 T H 8.13 - 149 T CA 64.54 - 149 T N 112.60 - 150 R HA 4.12 - 150 R H 7.72 - 150 R CA 55.42 - 150 R N 120.34 - 151 A HA 4.17 - 151 A H 7.49 - 151 A CA 53.04 - 151 A N 120.94 - 152 F HA 4.67 - 152 F H 7.22 - 152 F CA 57.10 - 152 F N 118.10 - 153 D HA 4.62 - 153 D H 8.72 - 153 D CA 54.46 - 153 D CB 42.56 - 153 D N 125.05 - 154 K HA 3.01 - 154 K H 8.31 - 154 K CA 56.44 - 154 K CB 32.00 - 154 K N 123.10 - 155 L HA 4.56 - 155 L H 7.03 - 155 L CA 53.20 - 155 L N 123.91 - 156 N HA 4.87 - 156 N H 8.94 - 156 N CA 52.42 - 156 N CB 39.70 - 156 N N 121.74 - 157 K HA 4.47 - 157 K H 8.39 - 157 K CA 56.29 - 157 K CB 28.58 - 157 K N 121.03 - 158 W HA 3.92 - 158 W H 8.60 - 158 W CA 61.68 - 158 W N 128.79 - -S2 -1 0.849384272273 T -2 0.865075293406 V -3 0.901691640166 A -4 0.916016320024 Y -5 0.922769168166 I -6 0.914930053182 A -7 0.902582670273 I -8 0.889519099463 G -9 0.88132284187 S -10 0.883279203262 N -11 0.901728052806 NONE -15 0.932469829509 L -16 0.933357130175 E -17 0.934654463102 Q -18 0.932001684013 V -19 0.922235113181 N -20 0.901270676391 A -21 0.874643642869 A -22 0.852416610501 L -23 0.834369765631 K -24 0.805833252648 A -25 0.762672100131 L -26 0.738358520314 G -27 0.736165149329 D -28 0.765170891199 I -29 0.809459122148 P -30 0.853712657415 E -31 0.882004196759 S -32 0.825300556195 H -33 0.793675164648 I -34 0.783607800347 L -35 0.823021666046 T -36 0.836848660308 V -37 0.84440232443 S -38 0.855518615543 S -39 0.888028300741 F -40 0.893182645683 Y -41 0.891535114202 R -42 0.847993811464 T -51 0.708383306062 P -52 0.763506462059 D -53 0.836762204067 Y -54 0.892369266348 L -55 0.91880928459 N -56 0.925062617388 A -57 0.928371382277 A -58 0.925339883716 V -59 0.916061941376 A -60 0.910944472107 L -61 0.902519304321 E -62 0.889070747912 T -63 0.824605579964 S -64 0.762200813365 L -65 0.760780654122 A -66 0.80230014969 P -67 0.861753532729 E -68 0.845562617193 E -69 0.836049635015 L -70 0.843194557169 L -71 0.878279112707 N -72 0.905167562495 H -73 0.904772030147 T -74 0.884098842036 Q -75 0.874985358562 R -76 0.879780549392 I -77 0.892882444845 E -78 0.879982480287 L -81 0.795124876031 G -93 0.85056171094 T -94 0.838155061822 L -95 0.788644320184 D -97 0.759164242962 D -98 0.809380139312 I -99 0.860333408348 M -100 0.852840561665 L -101 0.830980609644 F -102 0.808790952005 G -103 0.814911041723 N -104 0.805657922819 E -105 0.817074472611 V -106 0.830052344309 I -107 0.865738528916 N -108 0.874955991385 T -109 0.86116664839 E -110 0.850275534696 R -111 0.856519099484 L -112 0.880786361191 T -113 0.895382965035 V -114 0.896251240088 P -115 0.879231344006 H -116 0.869251664278 Y -117 0.871877993558 D -118 0.885447595862 M -119 0.891447348398 K -120 0.892930997227 N -121 0.891838678974 R -122 0.8905699432 G -123 0.87624557683 F -124 0.87647464466 M -125 0.883088938542 L -126 0.896543064374 W -127 0.886947863114 P -128 0.876993967882 L -129 0.870031695993 F -130 0.860472915422 E -131 0.824233108023 I -132 0.793429228429 A -133 0.792157387975 P -134 0.828196305722 E -135 0.864488512514 L -136 0.878255444675 V -137 0.863568468819 F -138 0.839769827357 P -139 0.799972842902 D -140 0.766651152398 G -141 0.756682184617 E -142 0.794694142194 M -143 0.84728729326 L -144 0.889670356322 R -145 0.89020864451 Q -146 0.891001530301 I -147 0.88453837315 L -148 0.864096081411 H -149 0.830917207388 T -150 0.800771422986 R -151 0.785390812896 A -152 0.800212109017 F -153 0.823748036629 D -154 0.845792533255 K -155 0.820420115126 L -156 0.763905650735 N -157 0.710594584668 K -158 0.683470905868 W - -pH -5.00 diff --git a/train_model/shifts/apo_lfabp.tab b/train_model/shifts/apo_lfabp.tab deleted file mode 100644 index e08597c..0000000 --- a/train_model/shifts/apo_lfabp.tab +++ /dev/null @@ -1,820 +0,0 @@ -REMARK SHIFT outlier: 3 F H, SPARTA prediction error 2.66874 ppm - -DATA SEQUENCE MNFSGKYQVQ SQENFEPFMK AMGLPEDLIQ KGKDIKGVSE IVHEGKKVKL -DATA SEQUENCE TITYGSKVIH NEFTLGEECE LETMTGEKVK AVVKMEGDNK MVTTFKGIKS -DATA SEQUENCE VTEFNGDTIT NTMTLGDIVY KRVSKRI - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 N CA 52.300 - 2 N HA 4.810 - 2 N CB 40.400 - 2 N C 176.000 - 3 F N 129.707 - 3 F CA 56.900 - 3 F HA 4.530 - 3 F CB 38.700 - 3 F C 177.000 - 4 S N 116.207 - 4 S HN 8.700 - 4 S CA 61.100 - 4 S HA 4.430 - 4 S CB 64.400 - 4 S C 174.200 - 5 G N 110.907 - 5 G HN 9.100 - 5 G CA 45.400 - 5 G HA3 3.960 - 5 G HA2 3.780 - 5 G C 170.100 - 6 K N 120.407 - 6 K HN 8.190 - 6 K CA 55.500 - 6 K HA 5.200 - 6 K CB 34.900 - 6 K C 174.800 - 7 Y N 120.107 - 7 Y HN 9.130 - 7 Y CA 56.000 - 7 Y HA 5.230 - 7 Y CB 42.100 - 7 Y C 174.800 - 8 Q N 122.907 - 8 Q HN 9.220 - 8 Q CA 54.300 - 8 Q HA 5.210 - 8 Q CB 32.600 - 8 Q C 176.200 - 9 V N 130.207 - 9 V HN 8.750 - 9 V CA 65.200 - 9 V HA 4.100 - 9 V CB 33.000 - 9 V C 175.300 - 10 Q N 126.207 - 10 Q HN 10.050 - 10 Q CA 56.000 - 10 Q HA 4.530 - 10 Q CB 32.100 - 10 Q C 176.000 - 11 S N 112.007 - 11 S HN 7.960 - 11 S CA 57.600 - 11 S HA 4.750 - 11 S CB 65.300 - 11 S C 172.200 - 12 Q N 118.707 - 12 Q HN 8.590 - 12 Q CA 54.900 - 12 Q HA 5.460 - 12 Q CB 33.500 - 12 Q C 174.400 - 13 E N 121.707 - 13 E HN 9.120 - 13 E CA 55.200 - 13 E HA 4.880 - 13 E CB 33.900 - 13 E C 175.700 - 14 N N 116.007 - 14 N HN 9.240 - 14 N CA 55.000 - 14 N HA 4.550 - 14 N CB 36.200 - 14 N C 174.600 - 15 F N 119.207 - 15 F HN 8.680 - 15 F CA 62.700 - 15 F HA 3.860 - 15 F CB 40.500 - 15 F C 176.300 - 16 E N 116.607 - 16 E HN 9.600 - 16 E CA 62.400 - 16 E HA 3.860 - 16 E CB 27.000 - 16 E C 175.300 - 17 P CA 65.600 - 17 P HA 4.250 - 17 P CB 31.000 - 17 P C 179.600 - 18 F N 118.407 - 18 F HN 7.410 - 18 F CA 62.400 - 18 F HA 3.960 - 18 F CB 40.600 - 18 F C 176.100 - 19 M N 115.707 - 19 M HN 8.310 - 19 M CA 56.800 - 19 M HA 3.950 - 19 M CB 31.600 - 19 M C 179.500 - 20 K N 120.107 - 20 K HN 8.270 - 20 K CA 59.500 - 20 K HA 3.970 - 20 K CB 32.400 - 20 K C 180.700 - 21 A N 123.807 - 21 A HN 7.620 - 21 A CA 54.700 - 21 A HA 4.040 - 21 A CB 18.100 - 21 A C 179.500 - 22 M N 115.307 - 22 M HN 7.510 - 22 M CA 55.500 - 22 M HA 4.160 - 22 M CB 33.200 - 22 M C 176.500 - 23 G N 106.007 - 23 G HN 7.630 - 23 G CA 45.300 - 23 G HA3 4.150 - 23 G HA2 3.690 - 23 G C 175.000 - 24 L N 123.507 - 24 L HN 7.540 - 24 L CA 53.800 - 24 L HA 4.400 - 24 L CB 41.900 - 24 L C 174.300 - 25 P CA 62.800 - 25 P HA 4.470 - 25 P CB 32.900 - 25 P C 177.900 - 26 E N 122.207 - 26 E HN 8.750 - 26 E CA 60.100 - 26 E HA 3.870 - 26 E CB 30.000 - 26 E C 178.300 - 27 D N 116.507 - 27 D HN 8.870 - 27 D CA 57.100 - 27 D HA 4.380 - 27 D CB 40.100 - 27 D C 178.500 - 28 L N 119.607 - 28 L HN 7.190 - 28 L CA 57.200 - 28 L HA 4.240 - 28 L CB 42.000 - 28 L C 180.300 - 29 I N 122.107 - 29 I HN 7.830 - 29 I CA 66.100 - 29 I HA 3.650 - 29 I CB 38.000 - 29 I C 177.800 - 30 Q N 117.207 - 30 Q HN 8.230 - 30 Q CA 58.700 - 30 Q HA 4.000 - 30 Q CB 28.300 - 30 Q C 178.700 - 31 K N 116.707 - 31 K HN 7.700 - 31 K CA 58.500 - 31 K HA 4.220 - 31 K CB 33.300 - 31 K C 178.600 - 32 G N 105.607 - 32 G HN 7.930 - 32 G CA 46.200 - 32 G HA3 4.150 - 32 G HA2 3.810 - 32 G C 175.500 - 33 K N 119.507 - 33 K HN 7.550 - 33 K CA 58.900 - 33 K HA 3.370 - 33 K CB 32.400 - 33 K C 176.100 - 34 D N 117.207 - 34 D HN 7.870 - 34 D CA 54.400 - 34 D HA 4.790 - 34 D CB 41.800 - 34 D C 176.000 - 35 I N 120.507 - 35 I HN 7.230 - 35 I CA 61.500 - 35 I HA 3.950 - 35 I CB 38.300 - 35 I C 176.300 - 36 K N 128.807 - 36 K HN 8.650 - 36 K CA 55.700 - 36 K HA 4.300 - 36 K CB 32.000 - 36 K C 176.100 - 37 G N 111.507 - 37 G HN 8.110 - 37 G CA 45.600 - 37 G HA3 3.970 - 37 G HA2 3.670 - 37 G C 174.300 - 39 S CA 57.200 - 39 S HA 5.370 - 39 S CB 65.700 - 39 S C 172.900 - 40 E N 124.107 - 40 E HN 9.390 - 40 E CA 55.400 - 40 E HA 5.330 - 40 E CB 33.000 - 40 E C 175.100 - 41 I N 125.607 - 41 I HN 9.560 - 41 I CA 60.600 - 41 I HA 5.070 - 41 I CB 40.900 - 41 I C 176.300 - 42 V N 130.407 - 42 V HN 9.350 - 42 V CA 63.100 - 42 V HA 4.230 - 42 V CB 33.500 - 42 V C 173.800 - 43 H N 131.607 - 43 H HN 8.950 - 43 H CA 53.000 - 43 H HA 5.530 - 43 H CB 34.700 - 43 H C 174.100 - 44 E N 130.407 - 44 E HN 8.950 - 44 E CA 54.800 - 44 E HA 4.380 - 44 E CB 31.900 - 44 E C 175.800 - 45 G N 117.207 - 45 G HN 8.590 - 45 G CA 47.400 - 45 G HA3 4.010 - 45 G HA2 3.560 - 45 G C 174.400 - 46 K N 125.807 - 46 K HN 8.890 - 46 K CA 56.500 - 46 K HA 4.600 - 46 K CB 33.700 - 46 K C 175.100 - 47 K N 120.407 - 47 K HN 8.190 - 47 K CA 56.200 - 47 K HA 4.790 - 47 K CB 33.700 - 47 K C 177.900 - 48 V N 124.907 - 48 V HN 8.740 - 48 V CA 61.100 - 48 V HA 4.590 - 48 V CB 33.900 - 48 V C 174.200 - 49 K N 125.107 - 49 K HN 8.800 - 49 K CA 55.300 - 49 K HA 4.810 - 49 K CB 34.400 - 49 K C 174.900 - 50 L N 125.907 - 50 L HN 9.110 - 50 L CA 53.400 - 50 L HA 5.340 - 50 L CB 46.700 - 50 L C 175.800 - 51 T N 123.207 - 51 T HN 9.100 - 51 T CA 62.100 - 51 T HA 5.270 - 51 T CB 71.000 - 51 T C 173.600 - 54 Y CA 56.700 - 54 Y HA 4.770 - 54 Y CB 39.900 - 54 Y C 176.100 - 55 G N 114.907 - 55 G HN 8.940 - 55 G CA 47.500 - 55 G HA3 4.120 - 55 G HA2 3.680 - 55 G C 174.100 - 56 S N 121.507 - 56 S HN 8.670 - 56 S CA 58.700 - 56 S HA 4.410 - 56 S CB 63.900 - 56 S C 173.800 - 57 K N 124.007 - 57 K HN 7.940 - 57 K CA 55.600 - 57 K HA 4.560 - 57 K CB 34.100 - 57 K C 174.300 - 58 V N 125.907 - 58 V HN 8.450 - 58 V CA 61.700 - 58 V HA 4.110 - 58 V CB 33.700 - 58 V C 175.800 - 59 I N 128.007 - 59 I HN 9.160 - 59 I CA 60.000 - 59 I CB 40.500 - 60 H CA 54.800 - 60 H HA 5.600 - 60 H CB 31.000 - 60 H C 173.400 - 61 N N 122.007 - 61 N HN 8.830 - 61 N CA 52.800 - 61 N HA 5.340 - 61 N CB 44.500 - 61 N C 173.500 - 62 E N 120.907 - 62 E HN 8.880 - 62 E CA 55.200 - 62 E HA 5.190 - 62 E CB 32.400 - 62 E C 174.300 - 63 F N 119.207 - 63 F HN 8.510 - 63 F CA 55.800 - 63 F HA 5.130 - 63 F CB 41.200 - 63 F C 173.200 - 64 T N 117.807 - 64 T HN 8.700 - 64 T CA 61.400 - 64 T HA 5.030 - 64 T CB 70.400 - 64 T C 175.500 - 65 L N 129.807 - 65 L HN 9.620 - 65 L CA 57.000 - 65 L HA 4.430 - 65 L CB 42.300 - 65 L C 178.000 - 66 G N 109.007 - 66 G HN 9.450 - 66 G CA 45.800 - 66 G HA3 4.420 - 66 G HA2 3.460 - 66 G C 173.600 - 67 E N 119.307 - 67 E HN 7.910 - 67 E CA 54.300 - 67 E HA 4.830 - 67 E CB 32.500 - 67 E C 175.500 - 68 E N 124.807 - 68 E HN 8.940 - 68 E CA 58.000 - 68 E HA 4.430 - 68 E CB 30.500 - 68 E C 175.900 - 70 E N 119.507 - 70 E HN 8.380 - 70 E CA 55.800 - 70 E HA 5.000 - 70 E CB 32.000 - 70 E C 175.400 - 71 L N 126.607 - 71 L HN 9.060 - 71 L CA 53.400 - 71 L HA 4.590 - 71 L CB 44.700 - 71 L C 175.600 - 72 E N 123.907 - 72 E HN 9.470 - 72 E CA 55.800 - 72 E CB 31.100 - 74 M CA 58.700 - 74 M HA 3.930 - 74 M CB 32.400 - 74 M C 175.900 - 75 T N 104.707 - 75 T HN 7.480 - 75 T CA 61.600 - 75 T HA 4.250 - 75 T CB 68.700 - 75 T C 175.800 - 76 G N 110.507 - 76 G HN 7.900 - 76 G CA 45.200 - 76 G HA3 4.390 - 76 G HA2 3.910 - 76 G C 173.900 - 77 E N 120.907 - 77 E HN 7.350 - 77 E CA 56.200 - 77 E HA 4.250 - 77 E CB 30.900 - 77 E C 175.500 - 78 K N 123.707 - 78 K HN 8.510 - 78 K CA 54.900 - 78 K HA 5.310 - 78 K CB 33.500 - 78 K C 176.500 - 79 V N 118.707 - 79 V HN 8.950 - 79 V CA 58.900 - 79 V HA 4.680 - 79 V CB 35.300 - 79 V C 174.200 - 80 K N 122.707 - 80 K HN 8.300 - 80 K CA 55.700 - 80 K HA 5.070 - 80 K CB 33.000 - 80 K C 176.400 - 81 A N 126.607 - 81 A HN 8.940 - 81 A CA 51.500 - 81 A HA 4.840 - 81 A CB 23.400 - 81 A C 174.900 - 82 V N 118.007 - 82 V HN 8.390 - 82 V CA 61.900 - 82 V HA 4.290 - 82 V CB 34.400 - 82 V C 176.100 - 83 V N 134.307 - 83 V HN 9.740 - 83 V CA 61.500 - 83 V HA 4.500 - 83 V CB 31.500 - 83 V C 174.900 - 84 K N 125.207 - 84 K HN 8.890 - 84 K CA 54.600 - 84 K HA 4.940 - 84 K CB 36.600 - 84 K C 175.600 - 85 M N 119.607 - 85 M HN 8.770 - 85 M CA 54.200 - 85 M HA 5.490 - 85 M CB 32.300 - 85 M C 177.300 - 86 E N 126.407 - 86 E HN 8.660 - 86 E CA 55.900 - 86 E HA 4.610 - 86 E CB 32.300 - 86 E C 175.900 - 87 G N 112.907 - 87 G HN 8.470 - 87 G CA 45.700 - 87 G HA3 4.220 - 87 G HA2 3.820 - 87 G C 173.900 - 88 D N 118.107 - 88 D HN 8.560 - 88 D CA 55.300 - 88 D HA 4.750 - 88 D CB 42.000 - 88 D C 178.000 - 89 N N 113.907 - 89 N HN 8.150 - 89 N CA 53.300 - 89 N HA 5.170 - 89 N CB 40.000 - 89 N C 174.300 - 90 K N 117.507 - 90 K HN 7.370 - 90 K CA 55.000 - 90 K HA 5.950 - 90 K CB 36.500 - 90 K C 175.500 - 91 M N 120.407 - 91 M HN 8.890 - 91 M CA 55.300 - 91 M HA 5.290 - 91 M CB 32.500 - 91 M C 175.100 - 92 V CA 60.600 - 92 V HA 5.300 - 92 V CB 35.800 - 92 V C 178.300 - 93 T N 119.507 - 93 T HN 8.870 - 93 T CA 61.300 - 93 T HA 4.840 - 93 T CB 69.300 - 93 T C 172.000 - 94 T N 117.507 - 94 T HN 8.030 - 94 T CA 59.800 - 94 T HA 5.460 - 94 T CB 71.500 - 94 T C 173.200 - 95 F N 120.807 - 95 F HN 8.090 - 95 F CA 56.100 - 95 F HA 4.860 - 95 F CB 39.900 - 95 F C 173.600 - 96 K N 119.207 - 96 K HN 9.400 - 96 K CA 56.500 - 96 K HA 3.930 - 96 K CB 30.400 - 96 K C 175.700 - 97 G N 104.807 - 97 G HN 8.430 - 97 G CA 45.500 - 97 G HA3 4.040 - 97 G HA2 3.540 - 97 G C 173.700 - 98 I N 123.407 - 98 I HN 8.380 - 98 I CA 60.400 - 98 I HA 4.420 - 98 I CB 39.200 - 98 I C 175.900 - 99 K N 126.707 - 99 K HN 8.120 - 99 K CA 55.500 - 99 K HA 4.760 - 99 K CB 34.100 - 99 K C 175.700 - 100 S N 122.307 - 100 S HN 8.970 - 100 S CA 55.800 - 100 S HA 5.470 - 100 S CB 64.400 - 100 S C 173.600 - 101 V N 128.407 - 101 V HN 9.020 - 101 V CA 61.700 - 101 V HA 4.710 - 101 V CB 35.000 - 101 V C 175.800 - 102 T N 126.707 - 102 T HN 9.180 - 102 T CA 61.900 - 102 T HA 5.010 - 102 T CB 69.900 - 102 T C 172.200 - 103 E N 127.707 - 103 E HN 9.110 - 103 E CA 54.400 - 103 E HA 5.060 - 103 E CB 33.400 - 103 E C 174.400 - 104 F N 126.107 - 104 F HN 8.790 - 104 F CA 57.300 - 104 F HA 4.580 - 104 F CB 40.400 - 104 F C 175.100 - 105 N N 123.607 - 105 N HN 8.290 - 105 N CA 52.400 - 105 N HA 5.040 - 105 N CB 40.400 - 105 N C 175.300 - 106 G CA 47.800 - 106 G HA3 4.230 - 106 G HA2 3.600 - 106 G C 174.400 - 107 D N 126.607 - 107 D HN 8.770 - 107 D CA 54.500 - 107 D HA 4.820 - 107 D CB 41.700 - 107 D C 175.200 - 108 T N 112.207 - 108 T HN 7.770 - 108 T CA 61.000 - 108 T HA 5.370 - 108 T CB 71.900 - 108 T C 173.600 - 110 T CA 61.600 - 110 T HA 5.040 - 110 T CB 70.600 - 110 T C 173.800 - 111 N N 127.707 - 111 N HN 9.310 - 111 N CA 52.000 - 111 N HA 5.720 - 111 N CB 43.000 - 111 N C 173.600 - 112 T N 120.307 - 112 T HN 9.080 - 112 T CA 60.800 - 112 T HA 5.090 - 112 T CB 70.400 - 112 T C 174.100 - 113 M N 125.807 - 113 M HN 9.190 - 113 M CA 54.800 - 113 M HA 5.450 - 113 M CB 37.300 - 113 M C 174.000 - 114 T N 118.407 - 114 T HN 8.810 - 114 T CA 61.600 - 114 T HA 5.310 - 114 T CB 70.800 - 114 T C 173.600 - 115 L N 130.107 - 115 L HN 8.920 - 115 L CA 54.200 - 115 L HA 4.690 - 115 L CB 44.900 - 115 L C 176.200 - 116 G N 117.607 - 116 G HN 9.060 - 116 G CA 47.600 - 116 G HA3 3.960 - 116 G HA2 3.630 - 116 G C 174.400 - 117 D N 126.107 - 117 D HN 8.640 - 117 D CA 54.100 - 117 D HA 4.640 - 117 D CB 41.100 - 117 D C 175.800 - 118 I N 122.407 - 118 I HN 8.310 - 118 I CA 61.700 - 118 I HA 4.090 - 118 I CB 39.100 - 118 I C 174.400 - 119 V N 127.207 - 119 V HN 8.340 - 119 V CA 61.500 - 119 V HA 4.690 - 119 V CB 32.700 - 119 V C 176.200 - 120 Y N 131.107 - 120 Y HN 9.240 - 120 Y CA 54.800 - 120 Y HA 5.250 - 120 Y CB 39.800 - 120 Y C 174.100 - 121 K N 129.807 - 121 K HN 8.100 - 121 K CA 54.600 - 121 K HA 5.120 - 121 K CB 37.200 - 121 K C 174.400 - 123 V CA 61.900 - 123 V HA 4.910 - 123 V CB 33.700 - 123 V C 176.100 - 124 S N 122.907 - 124 S HN 9.350 - 124 S CA 57.600 - 124 S HA 5.470 - 124 S CB 65.700 - 124 S C 171.600 - 125 K N 122.907 - 125 K HN 8.760 - 125 K CA 54.200 - 125 K HA 5.450 - 125 K CB 36.600 - 125 K C 175.600 - 126 R N 127.207 - 126 R HN 8.880 - 126 R CA 57.600 - 126 R HA 4.280 - 126 R CB 31.600 - 126 R C 175.800 - 127 I N 130.107 - 127 I HN 8.400 - 127 I CA 63.000 - 127 I HA 4.210 - 127 I CB 40.200 - 127 I C 180.900 - -S2 -2 0.762870648 N -3 0.771740661683 F -4 0.790394710018 S -5 0.817247771282 G -6 0.847601267524 K -7 0.870076738599 Y -8 0.863409470106 Q -9 0.842386394353 V -10 0.834205295303 Q -11 0.845247924527 S -12 0.856484530539 Q -13 0.856953785955 E -14 0.872607681423 N -15 0.897065174526 F -16 0.921650232958 E -17 0.911825180835 P -18 0.903589415036 F -19 0.891658258808 M -20 0.879686689612 K -21 0.836506702409 A -22 0.769206786702 M -23 0.710259885874 G -24 0.713260740352 L -25 0.769238388204 P -26 0.85227443993 E -27 0.891668578335 D -28 0.894644190858 L -29 0.889614575746 I -30 0.871980426172 Q -31 0.853158918092 K -32 0.830419731964 G -33 0.81448792156 K -34 0.757046472004 D -35 0.684130700542 I -36 0.654528564643 K -37 0.689251800093 G -39 0.848588421409 S -40 0.87674596547 E -41 0.882217636511 I -42 0.874444375677 V -43 0.867349161481 H -44 0.83703267254 E -45 0.811046944465 G -46 0.800806993611 K -47 0.813695080226 K -48 0.845856556631 V -49 0.869948189242 K -50 0.891528346318 L -51 0.890004708917 T -54 0.804508492246 Y -55 0.777543258609 G -56 0.748293041732 S -57 0.755225362467 K -58 0.770571463409 V -59 0.814109380781 I -60 0.840653452879 H -61 0.861718163483 N -62 0.867631966703 E -63 0.861580342763 F -64 0.83454367966 T -65 0.811839802618 L -66 0.791006853025 G -67 0.779530598021 E -68 0.763549200006 E -70 0.793230571426 E -71 0.827672395582 L -72 0.847472556744 E -74 0.841971922412 M -75 0.770815780744 T -76 0.725343998153 G -77 0.73783919835 E -78 0.803463438571 K -79 0.865190475763 V -80 0.846920785806 K -81 0.835547322463 A -82 0.822035868543 V -83 0.849599393116 V -84 0.852400190985 K -85 0.826362676959 M -86 0.785028735503 E -87 0.766159332701 G -88 0.804064569604 D -89 0.848897786217 N -90 0.895785263262 K -91 0.892946727984 M -92 0.898814189395 V -93 0.887690980004 T -94 0.883142475414 T -95 0.841057138495 F -96 0.791418934248 K -97 0.742062781091 G -98 0.758181974426 I -99 0.800328173217 K -100 0.86696537663 S -101 0.883999586874 V -102 0.88205910969 T -103 0.851616984488 E -104 0.807625792926 F -105 0.785308745713 N -106 0.794402436429 G -107 0.826800642791 D -108 0.852529818724 T -110 0.877377539776 T -111 0.892238862248 N -112 0.897182801917 T -113 0.897608951689 M -114 0.878961490449 T -115 0.858413990979 L -116 0.820527966091 G -117 0.785772690811 D -118 0.78930583724 I -119 0.82816192637 V -120 0.886492898548 Y -121 0.902249585412 K -123 0.894182549822 V -124 0.891709624038 S -125 0.881926145913 K -126 0.854000970951 R -127 0.83994255256 I - -pH -5.00 diff --git a/train_model/shifts/app_d49.tab b/train_model/shifts/app_d49.tab deleted file mode 100644 index 16abd85..0000000 --- a/train_model/shifts/app_d49.tab +++ /dev/null @@ -1,722 +0,0 @@ -REMARK SHIFT outlier: 27 Y N, SPARTA prediction error 14.774 ppm -REMARK SHIFT outlier: 28 C CA, SPARTA prediction error -7.9497 ppm -REMARK SHIFT outlier: 26 C CB, SPARTA prediction error -9.997 ppm - -DATA SEQUENCE SLFQFEKLIK KMTGKSGMLW YSAYGcYcGW GGQGRPKDAT DRccFVHDcc -DATA SEQUENCE YGKVTGcNPK MDIYTYSVEN GNIVcGGTNP cKKQIcEcDR AAAIcFRDNL -DATA SEQUENCE KTYDSKTYWK YPKKNcKEES EPc - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 L HA 4.626 - 2 L HN 8.380 - 2 L C 178.100 - 2 L CA 59.100 - 2 L CB 41.700 - 2 L N 122.100 - 3 F HA 4.516 - 3 F HN 8.140 - 3 F C 178.100 - 3 F CA 61.100 - 3 F CB 38.800 - 3 F N 117.700 - 4 Q HA 4.006 - 4 Q HN 7.330 - 4 Q C 177.500 - 4 Q CA 59.800 - 4 Q CB 31.200 - 4 Q N 119.200 - 5 F HA 4.536 - 5 F HN 8.290 - 5 F C 177.400 - 5 F CA 58.800 - 5 F CB 37.900 - 5 F N 120.100 - 6 E HA 3.846 - 6 E HN 8.180 - 6 E C 179.200 - 6 E CA 59.600 - 6 E CB 28.400 - 6 E N 115.400 - 7 K HA 4.066 - 7 K HN 7.500 - 7 K C 179.500 - 7 K CA 60.000 - 7 K CB 31.900 - 7 K N 120.900 - 8 L HA 3.856 - 8 L HN 8.370 - 8 L C 179.200 - 8 L CA 59.100 - 8 L CB 41.700 - 8 L N 121.700 - 9 I HA 3.296 - 9 I HN 8.450 - 9 I C 179.900 - 9 I CA 67.300 - 9 I CB 38.700 - 9 I N 119.300 - 10 K HA 4.296 - 10 K HN 7.920 - 10 K C 179.600 - 10 K CA 59.400 - 10 K CB 31.900 - 10 K N 124.400 - 11 K HA 4.146 - 11 K HN 8.180 - 11 K C 178.100 - 11 K CA 58.700 - 11 K CB 31.900 - 11 K N 119.700 - 12 M HA 4.736 - 12 M HN 7.950 - 12 M C 177.700 - 12 M CA 56.200 - 12 M CB 33.600 - 12 M N 112.100 - 13 T HA 4.496 - 13 T HN 8.350 - 13 T C 175.100 - 13 T CA 62.900 - 13 T CB 73.000 - 13 T N 105.600 - 14 G HA2 4.006 - 14 G HN 8.100 - 14 G HA3 3.816 - 14 G C 173.400 - 14 G CA 46.000 - 14 G N 110.900 - 15 K HA 4.316 - 15 K HN 8.280 - 15 K C 174.500 - 15 K CA 54.200 - 15 K CB 33.900 - 15 K N 121.000 - 16 S HA 4.406 - 16 S HN 8.080 - 16 S C 176.600 - 16 S CA 57.900 - 16 S CB 64.300 - 16 S N 112.000 - 17 G HA2 3.956 - 17 G HN 9.070 - 17 G HA3 3.956 - 17 G C 176.400 - 17 G CA 48.100 - 17 G N 117.600 - 18 M HA 4.326 - 18 M HN 8.710 - 18 M C 177.900 - 18 M CA 58.300 - 18 M CB 32.100 - 18 M N 121.200 - 19 L HA 4.276 - 19 L HN 7.470 - 19 L C 177.300 - 19 L CA 56.900 - 19 L CB 42.500 - 19 L N 118.600 - 20 W HA 4.466 - 20 W HN 7.450 - 20 W C 177.400 - 20 W CA 58.500 - 20 W CB 31.300 - 20 W N 114.700 - 21 Y HA 4.876 - 21 Y HN 8.080 - 21 Y C 174.400 - 21 Y CA 58.700 - 21 Y CB 39.700 - 21 Y N 114.900 - 22 S HA 4.406 - 22 S HN 7.330 - 22 S C 173.400 - 22 S CA 59.800 - 22 S CB 64.800 - 22 S N 112.500 - 23 A HA 4.466 - 23 A HN 6.940 - 23 A C 174.200 - 23 A CA 52.000 - 23 A CB 18.000 - 23 A N 124.700 - 24 Y HA 5.106 - 24 Y HN 7.940 - 24 Y C 174.500 - 24 Y CA 57.900 - 24 Y CB 41.900 - 24 Y N 124.800 - 25 G HA2 3.576 - 25 G HN 8.300 - 25 G HA3 2.716 - 25 G C 172.800 - 25 G CA 44.800 - 25 G N 113.300 - 26 C HA 4.876 - 26 C HN 11.170 - 26 C C 176.100 - 26 C CA 56.700 - 26 C N 122.300 - 27 Y HA 4.256 - 27 Y HN 7.970 - 27 Y C 181.800 - 28 C C 179.400 - 34 G HA2 4.196 - 34 G HN 8.160 - 34 G HA3 3.976 - 34 G C 175.700 - 34 G CA 45.600 - 34 G N 103.400 - 35 R HA 4.876 - 35 R HN 8.930 - 35 R C 173.200 - 35 R CA 53.400 - 35 R CB 31.300 - 35 R N 127.200 - 36 P HA 4.716 - 36 P C 178.400 - 36 P CA 62.400 - 36 P CB 31.000 - 37 K HA 3.996 - 37 K HN 10.820 - 37 K C 175.600 - 37 K CA 56.300 - 37 K CB 32.700 - 37 K N 124.300 - 38 D HA 4.526 - 38 D HN 7.370 - 38 D C 175.800 - 38 D CA 52.300 - 38 D CB 40.900 - 38 D N 116.400 - 39 A HA 4.096 - 39 A HN 8.560 - 39 A C 179.600 - 39 A CA 56.500 - 39 A CB 19.100 - 39 A N 120.800 - 40 T HA 3.836 - 40 T HN 8.510 - 40 T C 175.700 - 40 T CA 70.500 - 40 T CB 70.400 - 40 T N 118.300 - 41 D HA 5.396 - 41 D HN 8.850 - 41 D C 179.900 - 41 D CA 56.400 - 41 D CB 41.800 - 41 D N 121.800 - 42 R HA 3.986 - 42 R HN 8.630 - 42 R C 178.000 - 42 R CA 60.600 - 42 R CB 29.000 - 42 R N 119.600 - 43 C HA 4.326 - 43 C HN 8.480 - 43 C C 179.100 - 43 C CA 57.400 - 43 C CB 37.400 - 43 C N 119.100 - 44 C HA 4.166 - 44 C HN 8.060 - 44 C C 175.100 - 44 C CA 59.500 - 44 C CB 44.700 - 44 C N 120.200 - 45 F HA 3.876 - 45 F HN 8.560 - 45 F C 176.000 - 45 F CA 61.600 - 45 F CB 39.600 - 45 F N 125.000 - 46 V HA 3.066 - 46 V HN 8.740 - 46 V C 177.700 - 46 V CA 67.100 - 46 V CB 31.600 - 46 V N 119.900 - 47 H HA 4.416 - 47 H HN 7.710 - 47 H C 175.700 - 47 H CA 60.100 - 47 H CB 28.100 - 47 H N 119.800 - 48 D HA 4.236 - 48 D HN 8.170 - 48 D C 179.400 - 48 D CA 56.900 - 48 D CB 37.900 - 48 D N 120.000 - 49 C HA 4.256 - 49 C HN 8.170 - 49 C C 176.400 - 49 C CA 58.200 - 49 C CB 37.500 - 49 C N 120.400 - 50 C HA 4.056 - 50 C HN 8.630 - 50 C C 178.300 - 50 C CA 61.900 - 50 C CB 36.900 - 50 C N 123.100 - 51 Y HA 4.306 - 51 Y HN 8.190 - 51 Y C 179.400 - 51 Y CA 58.800 - 51 Y CB 36.500 - 51 Y N 119.400 - 52 G HA2 4.006 - 52 G HN 7.940 - 52 G HA3 4.006 - 52 G C 174.500 - 52 G CA 46.800 - 52 G N 106.100 - 53 K HA 4.386 - 53 K HN 7.160 - 53 K C 176.500 - 53 K CA 56.300 - 53 K CB 33.100 - 53 K N 117.500 - 54 V HA 3.966 - 54 V HN 7.510 - 54 V C 175.100 - 54 V CA 63.800 - 54 V CB 31.500 - 54 V N 122.500 - 55 T HA 4.706 - 55 T HN 8.280 - 55 T C 175.200 - 55 T CA 61.500 - 55 T CB 71.000 - 55 T N 119.100 - 56 G HA2 4.136 - 56 G HN 8.600 - 56 G HA3 3.906 - 56 G C 173.400 - 56 G CA 45.700 - 56 G N 111.700 - 57 C HA 4.856 - 57 C HN 7.510 - 57 C C 170.800 - 57 C CA 57.000 - 57 C CB 36.600 - 57 C N 113.500 - 58 N HA 5.186 - 58 N HN 8.990 - 58 N C 173.300 - 58 N CA 50.600 - 58 N CB 40.200 - 58 N N 119.300 - 59 P HA 4.036 - 59 P C 175.100 - 59 P CA 64.400 - 59 P CB 31.500 - 60 K HA 4.276 - 60 K HN 7.270 - 60 K C 178.500 - 60 K CA 59.300 - 60 K CB 33.500 - 60 K N 111.200 - 61 M HA 4.746 - 61 M HN 6.970 - 61 M C 176.500 - 61 M CA 55.400 - 61 M CB 35.400 - 61 M N 114.200 - 62 D HA 4.746 - 62 D HN 8.440 - 62 D C 175.900 - 62 D CA 56.400 - 62 D CB 41.000 - 62 D N 120.600 - 63 I HA 3.986 - 63 I HN 8.630 - 63 I C 175.600 - 63 I CA 61.400 - 63 I CB 39.500 - 63 I N 124.400 - 64 Y HA 5.326 - 64 Y HN 8.400 - 64 Y C 175.900 - 64 Y CA 54.400 - 64 Y CB 41.400 - 64 Y N 125.600 - 65 T HA 4.776 - 65 T HN 8.800 - 65 T C 173.200 - 65 T CA 62.500 - 65 T CB 71.100 - 65 T N 117.600 - 66 Y HA 5.606 - 66 Y HN 8.440 - 66 Y C 172.600 - 66 Y CA 56.800 - 66 Y CB 41.500 - 66 Y N 123.900 - 67 S HA 4.666 - 67 S HN 8.850 - 67 S C 172.600 - 67 S CA 56.700 - 67 S CB 66.400 - 67 S N 114.900 - 68 V HA 4.986 - 68 V HN 8.590 - 68 V C 175.400 - 68 V CA 61.900 - 68 V CB 32.600 - 68 V N 122.600 - 70 N HA 4.406 - 70 N HN 9.480 - 70 N C 175.000 - 70 N CA 54.900 - 70 N CB 37.800 - 70 N N 126.000 - 71 G HA2 4.156 - 71 G HN 8.320 - 71 G HA3 3.506 - 71 G C 172.600 - 71 G CA 45.800 - 71 G N 103.100 - 72 N HA 5.066 - 72 N HN 7.820 - 72 N C 173.700 - 72 N CA 51.700 - 72 N CB 41.000 - 72 N N 118.500 - 73 I HA 4.516 - 73 I HN 8.610 - 73 I C 175.100 - 73 I CA 61.300 - 73 I CB 39.100 - 73 I N 124.000 - 74 V HA 4.236 - 74 V HN 9.250 - 74 V C 176.400 - 74 V CA 61.800 - 74 V CB 33.500 - 74 V N 130.100 - 75 C HA 4.926 - 75 C HN 9.080 - 75 C C 174.600 - 75 C CA 56.200 - 75 C CB 40.800 - 75 C N 128.900 - 76 G HA2 4.636 - 76 G HN 8.160 - 76 G HA3 3.726 - 76 G C 174.000 - 76 G CA 44.600 - 76 G N 112.000 - 77 G HA2 4.426 - 77 G HN 8.460 - 77 G HA3 4.076 - 77 G C 174.100 - 77 G CA 44.700 - 77 G N 108.700 - 78 T HA 4.426 - 78 T HN 8.320 - 78 T C 174.200 - 78 T CA 62.300 - 78 T CB 69.900 - 78 T N 108.000 - 79 N HA 5.296 - 79 N HN 8.020 - 79 N C 174.300 - 79 N CA 51.100 - 79 N CB 40.400 - 79 N N 122.200 - 80 P HA 4.276 - 80 P C 177.900 - 80 P CA 65.700 - 80 P CB 32.200 - 81 C HA 4.346 - 81 C HN 7.820 - 81 C C 176.600 - 81 C CA 61.400 - 81 C CB 40.200 - 81 C N 120.200 - 82 K HA 3.926 - 82 K HN 7.840 - 82 K C 177.900 - 82 K CA 61.500 - 82 K CB 33.000 - 82 K N 118.700 - 83 K HA 4.346 - 83 K HN 7.640 - 83 K C 177.900 - 83 K CA 60.400 - 83 K CB 33.000 - 83 K N 118.700 - 84 Q HA 3.986 - 84 Q HN 7.630 - 84 Q C 178.900 - 84 Q CA 59.600 - 84 Q CB 28.500 - 84 Q N 119.400 - 85 I HA 3.206 - 85 I HN 7.640 - 85 I C 177.100 - 85 I CA 67.100 - 85 I CB 38.500 - 85 I N 118.500 - 86 C HA 2.716 - 86 C HN 7.380 - 86 C C 175.700 - 86 C CA 60.500 - 86 C CB 39.100 - 86 C N 119.600 - 87 E HA 3.996 - 87 E HN 8.630 - 87 E C 180.900 - 87 E CA 59.500 - 87 E CB 28.400 - 87 E N 118.900 - 88 C HA 4.586 - 88 C HN 8.170 - 88 C C 178.400 - 88 C CA 56.300 - 88 C CB 36.400 - 88 C N 118.400 - 89 D HA 3.986 - 89 D HN 8.280 - 89 D C 176.200 - 89 D CA 58.200 - 89 D CB 39.600 - 89 D N 127.100 - 90 R HA 3.726 - 90 R HN 9.570 - 90 R C 176.800 - 90 R CA 60.100 - 90 R CB 30.900 - 90 R N 122.500 - 91 A HA 3.986 - 91 A HN 7.900 - 91 A C 180.300 - 91 A CA 55.200 - 91 A CB 18.300 - 91 A N 118.100 - 92 A HA 4.126 - 92 A HN 7.290 - 92 A C 176.600 - 92 A CA 54.900 - 92 A CB 19.000 - 92 A N 119.900 - 93 A HA 3.756 - 93 A HN 8.110 - 93 A C 178.900 - 93 A CA 56.200 - 93 A CB 17.500 - 93 A N 119.900 - 94 I HA 3.426 - 94 I HN 7.810 - 94 I C 176.100 - 94 I CA 66.000 - 94 I CB 38.300 - 94 I N 116.800 - 95 C HA 4.286 - 95 C HN 7.790 - 95 C C 179.000 - 95 C CA 61.100 - 95 C CB 35.900 - 95 C N 121.400 - 96 F HA 4.526 - 96 F HN 8.900 - 96 F C 179.500 - 96 F CA 58.400 - 96 F CB 37.500 - 96 F N 120.400 - 97 R HA 3.796 - 97 R HN 7.670 - 97 R C 178.600 - 97 R CA 60.200 - 97 R CB 29.500 - 97 R N 120.700 - 98 D HA 4.526 - 98 D HN 8.880 - 98 D C 176.900 - 98 D CA 56.900 - 98 D CB 39.800 - 98 D N 119.700 - 99 N HA 5.176 - 99 N HN 7.590 - 99 N C 173.900 - 99 N CA 54.200 - 99 N CB 40.000 - 99 N N 115.300 - 100 L HA 4.286 - 100 L HN 7.430 - 100 L C 179.500 - 100 L CA 58.600 - 100 L CB 42.800 - 100 L N 123.700 - 101 K HA 4.286 - 101 K HN 8.260 - 101 K C 177.600 - 101 K CA 59.100 - 101 K CB 32.400 - 101 K N 114.900 - 102 T HA 4.756 - 102 T HN 7.530 - 102 T C 173.700 - 102 T CA 61.100 - 102 T CB 70.500 - 102 T N 105.400 - 103 Y HA 4.126 - 103 Y HN 7.520 - 103 Y C 175.800 - 103 Y CA 61.300 - 103 Y CB 39.000 - 103 Y N 127.400 - 104 D HA 5.186 - 104 D HN 8.950 - 104 D C 174.900 - 104 D CA 52.500 - 104 D CB 41.200 - 104 D N 131.400 - 105 S HA 4.226 - 105 S HN 8.670 - 105 S C 176.200 - 105 S CA 60.700 - 105 S CB 63.200 - 105 S N 119.900 - 106 K HA 4.186 - 106 K HN 8.090 - 106 K C 178.100 - 106 K CA 59.600 - 106 K CB 32.000 - 106 K N 122.200 - 107 T HA 3.986 - 107 T HN 7.350 - 107 T C 176.300 - 107 T CA 65.300 - 107 T CB 69.200 - 107 T N 113.000 - 108 Y HA 4.626 - 108 Y HN 7.400 - 108 Y C 176.200 - 108 Y CA 59.300 - 108 Y CB 37.800 - 108 Y N 114.800 - 109 W HA 4.936 - 109 W HN 8.270 - 109 W C 176.100 - 109 W CA 59.300 - 109 W CB 29.300 - 109 W N 124.400 - 110 K HA 3.276 - 110 K HN 8.790 - 110 K C 175.100 - 110 K CA 58.000 - 110 K CB 28.800 - 110 K N 125.200 - -S2 -2 0.819976676185 L -3 0.827620285558 F -4 0.844719300191 Q -5 0.866693880606 F -6 0.887546279238 E -7 0.900014656929 K -8 0.911118292246 L -9 0.908444998368 I -10 0.876569175345 K -11 0.832395124215 K -12 0.774978108717 M -13 0.746705755465 T -14 0.734615010028 G -15 0.765048469318 K -16 0.792649329398 S -17 0.82020898656 G -18 0.812766293407 M -19 0.80912657573 L -20 0.806727650478 W -21 0.81696756901 Y -22 0.826317948025 S -23 0.84253005878 A -24 0.861309767445 Y -25 0.88528733169 G -26 0.90412995449 C -27 0.914807476042 Y -28 0.916023281007 C -34 0.791561655303 G -35 0.816179573921 R -36 0.828648708449 P -37 0.834432981345 K -38 0.852921633527 D -39 0.885700224248 A -40 0.917988215916 T -41 0.921925980136 D -42 0.908813366693 R -43 0.894696177513 C -44 0.891949871754 C -45 0.899005816859 F -46 0.911317943427 V -47 0.911118935992 H -48 0.912797027207 D -49 0.901227117853 C -50 0.890672069304 C -51 0.830130170697 Y -52 0.772136084701 G -53 0.713099558615 K -54 0.697239437947 V -55 0.720316517378 T -56 0.762310437505 G -57 0.815985851357 C -58 0.830263648628 N -59 0.845666398707 P -60 0.841404226606 K -61 0.814088679025 M -62 0.800369658609 D -63 0.793580347481 I -64 0.836647209348 Y -65 0.86110136915 T -66 0.885419545195 Y -67 0.872788182345 S -68 0.863028162845 V -70 0.830111080832 N -71 0.80753794257 G -72 0.791036817575 N -73 0.792206705556 I -74 0.811106256858 V -75 0.831351606829 C -76 0.793476891475 G -77 0.732311824723 G -78 0.688255611582 T -79 0.717809621745 N -80 0.786176953521 P -81 0.864417237641 C -82 0.890546244242 K -83 0.901948341303 K -84 0.915212422493 Q -85 0.929410527117 I -86 0.937215328789 C -87 0.932668659469 E -88 0.922516073529 C -89 0.915671478343 D -90 0.901003866355 R -91 0.890238148462 A -92 0.878716043971 A -93 0.88715482319 A -94 0.89238997156 I -95 0.900383500309 C -96 0.893323804194 F -97 0.890735766113 R -98 0.876685126887 D -99 0.859341469251 N -100 0.840594615545 L -101 0.832264146663 K -102 0.833907310869 T -103 0.837544359434 Y -104 0.837089118254 D -105 0.84142598148 S -106 0.842575523126 K -107 0.838996400516 T -108 0.830078998492 Y -109 0.826826557226 W -110 0.82940556177 K - -pH -5.00 diff --git a/train_model/shifts/arsenate_reduct.tab b/train_model/shifts/arsenate_reduct.tab deleted file mode 100644 index 37c6abf..0000000 --- a/train_model/shifts/arsenate_reduct.tab +++ /dev/null @@ -1,796 +0,0 @@ -REMARK SHIFT outlier: 15 C CA, SPARTA prediction error 6.9781 ppm -REMARK SHIFT outlier: 10 C CB, SPARTA prediction error -36.7367 ppm - -DATA SEQUENCE MDKKTIYFIC TGNSCRSQMA EGWGKEILGE GWNVYSAGIE THGVNPKAIE -DATA SEQUENCE AMKEVDIDIS NHTSDLIDND ILKQSDLVVT LCSDADNNCP ILPPNVKKEH -DATA SEQUENCE WGFDDPAGKE WSEFQRVRDE IKLAIEKFKL R - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %-4s %8.2f - - 1 M C 175.29 - 1 M CA 58.42 - 1 M CB 41.99 - 4 K HA 4.27 - 4 K H 7.23 - 4 K C 172.25 - 4 K CA 55.58 - 4 K N 123.42 - 4 K CB 33.82 - 5 T HA 5.56 - 5 T H 9.89 - 5 T C 167.79 - 5 T CA 63.17 - 5 T N 118.24 - 5 T CB 71.27 - 6 I HA 5.46 - 6 I H 9.25 - 6 I C 173.41 - 6 I CA 58.08 - 6 I N 130.07 - 6 I CB 40.90 - 7 Y HA 5.31 - 7 Y H 8.23 - 7 Y C 173.88 - 7 Y CA 51.02 - 7 Y N 129.83 - 7 Y CB 40.40 - 8 F HA 4.98 - 8 F H 8.98 - 8 F CA 57.60 - 8 F N 125.14 - 8 F CB 40.90 - 9 I HA 5.56 - 9 I H 9.16 - 9 I CA 58.10 - 9 I N 121.20 - 9 I CB 40.90 - 10 C HA 4.60 - 10 C H 8.51 - 10 C CA 57.10 - 10 C N 126.50 - 11 T CA 65.69 - 11 T H 8.56 - 11 T N 116.15 - 11 T CB 67.72 - 12 G CA 42.92 - 12 G H 8.11 - 12 G N 109.25 - 13 N CA 59.63 - 13 N H 8.06 - 13 N N 117.38 - 13 N CB 39.89 - 14 S CA 60.14 - 14 S H 8.61 - 14 S N 116.27 - 14 S CB 65.69 - 15 C H 9.23 - 15 C N 119.48 - 15 C CB 28.25 - 16 R CA 60.14 - 16 R H 10.50 - 16 R N 126.25 - 16 R CB 31.78 - 17 S CA 60.14 - 17 S H 9.61 - 17 S N 112.45 - 17 S CB 61.15 - 18 Q HA 4.44 - 18 Q H 6.04 - 18 Q C 173.88 - 18 Q CA 57.60 - 18 Q N 119.97 - 18 Q CB 27.24 - 19 M HA 3.87 - 19 M H 8.27 - 19 M C 178.10 - 19 M CA 60.14 - 19 M N 118.61 - 19 M CB 33.31 - 20 A HA 3.58 - 20 A H 8.38 - 20 A C 179.04 - 20 A CA 55.07 - 20 A N 120.58 - 20 A CB 16.10 - 21 E HA 3.88 - 21 E H 7.83 - 21 E C 179.04 - 21 E CA 59.12 - 21 E N 118.61 - 21 E CB 29.26 - 22 G HA2 3.83 - 22 G H 8.37 - 22 G HA3 3.27 - 22 G C 175.29 - 22 G CA 47.47 - 22 G N 104.81 - 23 W HA 4.80 - 23 W H 8.92 - 23 W C 180.69 - 23 W CA 59.12 - 23 W N 120.83 - 23 W CB 32.29 - 24 G HA2 3.72 - 24 G H 9.42 - 24 G HA3 2.44 - 24 G C 174.12 - 24 G CA 47.57 - 24 G N 108.14 - 25 K HA 4.09 - 25 K H 8.36 - 25 K C 179.75 - 25 K CA 60.14 - 25 K N 121.82 - 25 K CB 32.29 - 27 I HA 4.03 - 27 I H 8.97 - 27 I C 178.81 - 27 I CA 63.65 - 27 I N 117.50 - 27 I CB 39.89 - 32 W HA 5.33 - 32 W H 8.04 - 32 W C 175.76 - 32 W CA 56.09 - 32 W N 120.09 - 32 W CB 31.28 - 33 N HA 4.96 - 33 N H 9.90 - 33 N C 172.72 - 33 N CA 52.53 - 33 N N 121.32 - 33 N CB 39.89 - 34 V HA 4.68 - 34 V H 8.27 - 34 V C 174.12 - 34 V CA 60.64 - 34 V N 123.79 - 34 V CB 33.31 - 35 Y HA 5.12 - 35 Y H 8.38 - 35 Y C 174.35 - 35 Y CA 55.07 - 35 Y N 124.53 - 35 Y CB 43.94 - 36 S HA 6.15 - 36 S H 9.40 - 36 S C 172.01 - 36 S CA 57.60 - 36 S N 115.65 - 36 S CB 68.74 - 37 A HA 3.83 - 37 A H 8.87 - 37 A C 180.72 - 37 A CA 51.53 - 37 A N 122.19 - 37 A CB 24.19 - 38 G HA2 4.94 - 38 G H 8.62 - 38 G HA3 3.31 - 38 G CA 42.42 - 38 G N 103.95 - 39 I CA 63.67 - 39 I CB 38.37 - 40 E CA 54.06 - 40 E H 8.13 - 40 E N 116.52 - 40 E CB 33.31 - 41 T CA 58.62 - 41 T H 8.00 - 41 T N 108.75 - 41 T CB 70.25 - 43 G HA2 4.47 - 43 G H 7.54 - 43 G HA3 3.85 - 43 G C 171.54 - 43 G CA 44.45 - 43 G N 108.38 - 44 V HA 3.82 - 44 V H 8.84 - 44 V C 176.00 - 44 V CA 64.19 - 44 V N 121.82 - 44 V CB 32.29 - 45 N HA 4.51 - 45 N H 8.62 - 45 N C 175.29 - 45 N CA 51.53 - 45 N N 130.20 - 45 N CB 39.89 - 46 P C 180.91 - 46 P CA 65.19 - 46 P CB 33.31 - 47 K HA 3.97 - 47 K H 8.55 - 47 K C 180.69 - 47 K CA 58.62 - 47 K N 117.26 - 47 K CB 31.78 - 48 A HA 4.22 - 48 A H 7.84 - 48 A C 182.10 - 48 A CA 54.67 - 48 A N 121.69 - 48 A CB 18.62 - 49 I HA 3.29 - 49 I H 7.25 - 49 I C 176.47 - 49 I CA 65.19 - 49 I N 117.63 - 49 I CB 37.35 - 50 E HA 3.97 - 50 E H 8.09 - 50 E C 180.44 - 50 E CA 59.12 - 50 E N 121.69 - 50 E CB 29.76 - 51 A HA 4.20 - 51 A H 8.71 - 51 A C 182.32 - 51 A CA 55.58 - 51 A N 123.05 - 51 A CB 17.10 - 52 M HA 4.50 - 52 M H 7.63 - 52 M C 179.51 - 52 M CA 54.57 - 52 M N 115.29 - 52 M CB 28.75 - 53 K HA 3.88 - 53 K H 8.13 - 53 K C 182.09 - 53 K CA 59.12 - 53 K N 124.03 - 53 K CB 31.75 - 54 E HA 4.15 - 54 E H 7.59 - 54 E C 178.34 - 54 E CA 59.12 - 54 E N 118.37 - 54 E CB 30.26 - 55 V HA 4.61 - 55 V H 7.17 - 55 V C 172.25 - 55 V CA 59.63 - 55 V N 109.25 - 55 V CB 29.76 - 56 D HA 4.22 - 56 D H 7.78 - 56 D C 173.90 - 56 D CA 55.58 - 56 D N 114.79 - 56 D CB 38.88 - 57 I HA 4.06 - 57 I H 7.76 - 57 I C 173.19 - 57 I CA 59.63 - 57 I N 119.23 - 57 I CB 38.88 - 58 D HA 4.50 - 58 D H 8.82 - 58 D C 177.41 - 58 D CA 52.53 - 58 D N 127.61 - 58 D CB 40.90 - 59 I HA 4.16 - 59 I H 8.32 - 59 I C 176.47 - 59 I CA 60.14 - 59 I N 120.09 - 59 I CB 36.35 - 60 S HA 4.77 - 60 S H 8.71 - 60 S C 174.12 - 60 S CA 61.65 - 60 S N 119.35 - 60 S CB 62.67 - 61 N HA 5.05 - 61 N H 8.30 - 61 N C 175.76 - 61 N CA 52.53 - 61 N N 117.75 - 61 N CB 38.37 - 62 H HA 4.65 - 62 H H 7.63 - 62 H C 174.59 - 62 H CA 56.09 - 62 H N 121.08 - 62 H CB 29.76 - 63 T HA 4.43 - 63 T H 8.84 - 63 T C 172.96 - 63 T CA 59.63 - 63 T N 111.46 - 63 T CB 69.75 - 64 S HA 4.80 - 64 S H 8.62 - 64 S C 172.01 - 64 S CA 56.09 - 64 S N 118.61 - 64 S CB 63.67 - 65 D HA 5.09 - 65 D H 10.28 - 65 D CA 54.06 - 65 D N 131.19 - 65 D CB 46.47 - 66 L HA 4.91 - 66 L H 8.07 - 66 L C 180.22 - 66 L CA 53.56 - 66 L N 121.08 - 66 L CB 42.92 - 67 I HA 3.34 - 67 I H 7.87 - 67 I C 173.66 - 67 I CA 63.67 - 67 I N 121.20 - 67 I CB 37.87 - 68 D HA 4.80 - 68 D H 8.32 - 68 D C 176.94 - 68 D CA 52.03 - 68 D N 129.33 - 68 D CB 42.92 - 69 N HA 4.30 - 69 N H 9.12 - 69 N C 177.88 - 69 N CA 56.09 - 69 N N 126.37 - 69 N CB 38.88 - 70 D HA 4.41 - 70 D H 8.51 - 70 D C 179.99 - 70 D CA 57.10 - 70 D N 119.47 - 70 D CB 39.89 - 71 I HA 3.35 - 71 I H 7.37 - 71 I C 181.62 - 71 I CA 63.67 - 71 I N 121.20 - 71 I CB 36.35 - 72 L HA 3.88 - 72 L H 8.14 - 72 L C 180.46 - 72 L CA 58.62 - 72 L N 122.06 - 72 L CB 42.42 - 73 K HA 3.98 - 73 K H 7.42 - 73 K C 177.63 - 73 K CA 59.12 - 73 K N 112.45 - 73 K CB 32.29 - 74 Q HA 4.33 - 74 Q H 7.18 - 74 Q C 176.24 - 74 Q CA 54.57 - 74 Q N 116.15 - 74 Q CB 30.26 - 75 S HA 3.94 - 75 S H 7.32 - 75 S C 172.25 - 75 S CA 61.65 - 75 S N 117.50 - 75 S CB 63.67 - 76 D HA 4.66 - 76 D H 9.12 - 76 D C 176.47 - 76 D CA 56.59 - 76 D N 122.93 - 76 D CB 42.42 - 77 L HA 4.41 - 77 L H 7.80 - 77 L C 171.78 - 77 L CA 54.57 - 77 L N 120.71 - 77 L CB 45.46 - 78 V HA 4.71 - 78 V H 8.82 - 78 V C 172.72 - 78 V CA 60.14 - 78 V N 127.61 - 78 V CB 33.31 - 79 V HA 4.70 - 79 V H 8.42 - 79 V C 176.71 - 79 V CA 59.12 - 79 V N 126.86 - 79 V CB 33.82 - 80 T HA 5.31 - 80 T H 8.90 - 80 T C 176.47 - 80 T CA 58.62 - 80 T N 117.01 - 80 T CB 69.25 - 81 L HA 5.80 - 81 L H 7.95 - 81 L CA 56.09 - 81 L N 120.71 - 81 L CB 44.45 - 82 C HA 4.46 - 82 C H 7.63 - 82 C C 172.49 - 82 C CA 57.10 - 82 C N 106.66 - 82 C CB 30.78 - 83 S HA 4.54 - 83 S C 176.24 - 83 S CA 62.67 - 83 S CB 62.67 - 84 D HA 4.40 - 84 D H 8.74 - 84 D C 176.71 - 84 D CA 57.60 - 84 D N 121.82 - 84 D CB 40.90 - 85 A HA 4.22 - 85 A H 7.58 - 85 A C 178.57 - 85 A CA 54.57 - 85 A N 121.20 - 85 A CB 18.62 - 86 D HA 4.38 - 86 D H 7.91 - 86 D C 176.47 - 86 D CA 58.10 - 86 D N 117.50 - 86 D CB 41.91 - 87 N HA 4.44 - 87 N H 8.29 - 87 N C 174.59 - 87 N CA 55.07 - 87 N N 115.41 - 87 N CB 38.37 - 88 N HA 4.61 - 88 N H 7.51 - 88 N C 176.00 - 88 N CA 53.14 - 88 N N 115.90 - 88 N CB 39.38 - 89 C HA 4.90 - 89 C H 7.16 - 89 C CA 57.60 - 89 C N 123.05 - 89 C CB 27.24 - 90 P C 174.12 - 90 P CA 62.67 - 90 P CB 32.29 - 91 I HA 3.99 - 91 I H 7.99 - 91 I C 176.00 - 91 I CA 59.66 - 91 I N 120.46 - 91 I CB 35.16 - 92 L HA 4.68 - 92 L H 8.28 - 92 L C 173.66 - 92 L CA 52.03 - 92 L N 128.59 - 92 L CB 41.40 - 94 P C 176.94 - 94 P CA 64.19 - 94 P CB 32.29 - 95 N HA 4.55 - 95 N H 8.36 - 95 N C 174.12 - 95 N CA 54.06 - 95 N N 112.70 - 95 N CB 37.35 - 96 V HA 4.02 - 96 V H 7.42 - 96 V C 174.59 - 96 V CA 63.17 - 96 V N 122.56 - 96 V CB 32.79 - 97 K HA 4.27 - 97 K H 7.56 - 97 K C 174.12 - 97 K CA 55.58 - 97 K N 127.98 - 97 K CB 33.31 - 99 E HA 4.50 - 99 E H 8.96 - 99 E C 172.25 - 99 E CA 55.07 - 99 E N 125.14 - 99 E CB 35.34 - 100 H HA 5.38 - 100 H H 8.60 - 100 H C 173.43 - 100 H CA 53.56 - 100 H N 120.21 - 100 H CB 30.26 - 101 W HA 4.85 - 101 W H 8.41 - 101 W CA 52.03 - 101 W N 131.43 - 101 W CB 30.26 - 102 G HA2 3.77 - 102 G H 7.35 - 102 G HA3 3.16 - 102 G CA 46.47 - 102 G N 105.18 - 103 F HA 4.70 - 103 F H 8.04 - 103 F C 173.66 - 103 F CA 57.60 - 103 F N 120.21 - 103 F CB 43.42 - 104 D HA 4.32 - 104 D H 9.40 - 104 D C 177.41 - 104 D CA 54.06 - 104 D N 126.25 - 104 D CB 40.90 - 105 D HA 4.31 - 105 D H 8.51 - 105 D CA 50.52 - 105 D N 118.73 - 105 D CB 41.91 - 106 P C 181.62 - 106 P CA 62.67 - 106 P CB 30.26 - 107 A HA 4.24 - 107 A H 7.65 - 107 A C 172.72 - 107 A CA 54.57 - 107 A N 121.32 - 107 A CB 18.62 - 108 G HA2 4.10 - 108 G H 8.92 - 108 G HA3 3.85 - 108 G C 172.01 - 108 G CA 45.46 - 108 G N 110.48 - 109 K HA 4.64 - 109 K H 8.16 - 109 K C 175.53 - 109 K CA 54.06 - 109 K N 120.21 - 109 K CB 33.31 - 110 E HA 4.39 - 110 E H 8.58 - 110 E C 177.63 - 110 E CA 56.09 - 110 E N 117.50 - 110 E CB 30.26 - 111 W HA 4.80 - 111 W H 8.96 - 111 W C 178.10 - 111 W CA 59.63 - 111 W N 123.54 - 111 W CB 30.26 - 112 S HA 4.43 - 112 S H 8.71 - 112 S C 178.57 - 112 S CA 60.64 - 112 S N 111.59 - 112 S CB 62.16 - 113 E HA 4.50 - 113 E H 8.06 - 113 E C 179.99 - 113 E CA 57.60 - 113 E N 122.93 - 113 E CB 29.76 - 114 F HA 3.45 - 114 F H 7.41 - 114 F C 179.28 - 114 F CA 63.17 - 114 F N 119.84 - 114 F CB 38.88 - 115 Q HA 3.20 - 115 Q H 7.26 - 115 Q C 176.47 - 115 Q CA 59.12 - 115 Q N 115.28 - 115 Q CB 29.26 - 116 R HA 3.81 - 116 R H 8.01 - 116 R C 180.46 - 116 R CA 59.63 - 116 R N 118.00 - 116 R CB 29.76 - 117 V HA 4.19 - 117 V H 7.93 - 117 V C 177.63 - 117 V CA 67.22 - 117 V N 119.10 - 117 V CB 31.78 - 118 R HA 4.06 - 118 R H 7.85 - 118 R C 180.91 - 118 R CA 60.64 - 118 R N 119.35 - 118 R CB 31.26 - 119 D HA 4.60 - 119 D H 8.02 - 119 D C 180.46 - 119 D CA 57.10 - 119 D N 121.57 - 119 D CB 39.38 - 120 E HA 3.98 - 120 E H 8.60 - 120 E C 182.32 - 120 E CA 59.12 - 120 E N 125.14 - 120 E CB 29.76 - 121 I HA 3.30 - 121 I H 8.15 - 121 I C 177.16 - 121 I CA 65.69 - 121 I N 123.05 - 121 I CB 36.85 - 122 K HA 3.87 - 122 K H 7.20 - 122 K C 178.10 - 122 K CA 60.14 - 122 K N 120.34 - 122 K CB 32.29 - 123 L HA 3.91 - 123 L H 7.17 - 123 L C 179.99 - 123 L CA 57.09 - 123 L N 116.89 - 123 L CB 41.41 - 124 A HA 3.78 - 124 A H 7.61 - 124 A C 183.03 - 124 A CA 54.57 - 124 A N 120.46 - 124 A CB 18.12 - 125 I HA 3.76 - 125 I H 7.99 - 125 I C 177.87 - 125 I CA 65.19 - 125 I N 120.95 - 125 I CB 36.85 - 126 E HA 3.81 - 126 E H 8.66 - 126 E C 181.62 - 126 E CA 60.14 - 126 E N 121.69 - 126 E CB 29.26 - 127 K HA 3.86 - 127 K H 8.19 - 127 K C 181.62 - 127 K CA 59.12 - 127 K N 117.63 - 127 K CB 31.78 - 128 F HA 4.04 - 128 F H 7.79 - 128 F C 178.10 - 128 F CA 61.15 - 128 F N 122.06 - 128 F CB 39.38 - 129 K HA 4.42 - 129 K H 8.04 - 129 K C 177.18 - 129 K CA 58.62 - 129 K N 120.09 - 129 K CB 32.79 - -S2 -1 0.840495325695 M -4 0.908036543325 K -5 0.936412771857 T -6 0.941242076281 I -7 0.936488875867 Y -8 0.913197248799 F -9 0.898853092807 I -10 0.859542029051 C -11 0.857069303602 T -12 0.841857118327 G -13 0.872529323541 NONE -14 0.863453449154 S -15 0.87353784144 NONE -16 0.865227881486 R -17 0.877576696828 S -18 0.887014503371 Q -19 0.896085920564 M -20 0.894358509474 A -21 0.885986026007 E -22 0.875491808267 G -23 0.878237361679 W -24 0.884302131057 G -25 0.886173363265 K -27 0.869405335852 I -32 0.835931875204 W -33 0.857328087053 N -34 0.888969208752 V -35 0.907738659586 Y -36 0.921456596633 S -37 0.920151174677 A -38 0.921921242544 G -39 0.918426564373 I -40 0.912679738123 E -41 0.892568146898 T -43 0.836602188846 G -44 0.831563669215 V -45 0.848586932956 N -46 0.875381402476 P -47 0.892649941008 K -48 0.900117121344 A -49 0.905075900103 I -50 0.905111707048 E -51 0.903685997772 A -52 0.899587853393 M -53 0.907077681913 K -54 0.911435170105 E -55 0.914301379565 V -56 0.893898384682 D -57 0.850636422348 I -58 0.809155915393 D -59 0.769513800784 I -60 0.754324628967 S -61 0.740804707093 N -62 0.75814001138 H -63 0.799013193035 T -64 0.854454702871 S -65 0.894149423168 D -66 0.894827647101 L -67 0.890101154788 I -68 0.885644086714 D -69 0.899507008488 N -70 0.912384621519 D -71 0.919287688627 I -72 0.90186671814 L -73 0.883014700484 K -74 0.865521972674 Q -75 0.870664847241 S -76 0.882040696032 D -77 0.896544443512 L -78 0.904500476518 V -79 0.907067463749 V -80 0.909660458871 T -81 0.906323468831 L -82 0.901508399409 C -83 0.888980654035 S -84 0.88284643739 D -85 0.867543681139 A -86 0.855087472341 D -87 0.82173738656 N -88 0.807029790323 N -89 0.795920066879 C -90 0.791063380117 P -91 0.759889357318 I -92 0.724502429629 L -94 0.708804722787 P -95 0.733913389241 N -96 0.762036330565 V -97 0.804348229503 K -99 0.863199109734 E -100 0.871779358932 H -101 0.874386932853 W -102 0.862396812413 G -103 0.859345474831 F -104 0.866925587269 D -105 0.882890033016 D -106 0.885949100455 P -107 0.871247587061 A -108 0.825935838942 G -109 0.798136218193 K -110 0.79420619579 E -111 0.829726965243 W -112 0.876010788021 S -113 0.909282385175 E -114 0.930956475298 F -115 0.927411392895 Q -116 0.922648827145 R -117 0.91605397301 V -118 0.921996408885 R -119 0.924918147727 D -120 0.925424293169 E -121 0.917931945095 I -122 0.914595030297 K -123 0.910449229868 L -124 0.914809868139 A -125 0.91719968779 I -126 0.923559360377 E -127 0.91195308523 K -128 0.889684585825 F -129 0.8728181897 K - -pH -5.00 diff --git a/train_model/shifts/barnase.tab b/train_model/shifts/barnase.tab deleted file mode 100644 index 55944a2..0000000 --- a/train_model/shifts/barnase.tab +++ /dev/null @@ -1,654 +0,0 @@ - -DATA SEQUENCE AQVINTFDGV ADYLQTYHKL PDNYITKSEA QALGWVASKG NLADVAPGKS -DATA SEQUENCE IGGDIFSNRE GKLPGKSGRT WREADINYTS GFRNSDRILY SSDWLIYKTT -DATA SEQUENCE DHYQTFTKIR - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %-4s %8.2f - - 1 A CA 51.94 - 1 A HA 4.08 - 1 A CB 19.54 - 2 Q CA 55.84 - 2 Q HA 4.42 - 2 Q CB 29.74 - 2 Q C 175.88 - 5 N N 125.10 - 5 N H 8.07 - 5 N CA 52.64 - 5 N HA 5.06 - 5 N CB 38.64 - 5 N C 175.18 - 6 T N 109.00 - 6 T H 7.20 - 6 T CA 59.04 - 6 T HA 4.65 - 6 T CB 71.34 - 6 T C 176.28 - 7 F N 121.60 - 7 F H 8.94 - 7 F CA 64.64 - 7 F HA 4.08 - 7 F CB 39.04 - 7 F C 178.38 - 8 D N 115.40 - 8 D H 8.66 - 8 D CA 57.34 - 8 D HA 4.43 - 8 D CB 40.74 - 8 D C 178.58 - 9 G N 107.90 - 9 G H 7.92 - 9 G CA 46.84 - 9 G HA2 3.95 - 9 G HA3 3.72 - 9 G C 177.98 - 10 V N 124.50 - 10 V H 8.93 - 10 V CA 67.54 - 10 V HA 3.58 - 10 V CB 31.24 - 10 V C 178.08 - 11 A N 123.00 - 11 A H 8.29 - 11 A CA 56.54 - 11 A HA 4.06 - 11 A CB 17.94 - 11 A C 179.78 - 12 D N 117.40 - 12 D H 8.16 - 12 D CA 57.44 - 12 D HA 4.46 - 12 D CB 40.34 - 12 D C 179.18 - 13 Y N 125.80 - 13 Y H 8.08 - 13 Y CA 62.64 - 13 Y HA 4.12 - 13 Y CB 39.54 - 13 Y C 179.28 - 14 L N 121.30 - 14 L H 9.13 - 14 L CA 58.44 - 14 L HA 3.94 - 14 L CB 43.14 - 14 L C 180.48 - 15 Q N 116.60 - 15 Q H 8.03 - 15 Q CA 59.44 - 15 Q HA 3.78 - 15 Q CB 29.24 - 15 Q C 176.98 - 16 T N 115.00 - 16 T H 7.61 - 16 T CA 65.74 - 16 T HA 3.57 - 16 T CB 69.44 - 16 T C 175.58 - 17 Y N 118.00 - 17 Y H 8.45 - 17 Y CA 58.74 - 17 Y HA 4.25 - 17 Y CB 38.64 - 17 Y C 176.08 - 18 H N 116.10 - 18 H H 8.08 - 18 H CA 54.94 - 18 H HA 3.60 - 18 H CB 25.14 - 18 H C 173.18 - 19 K N 112.20 - 19 K H 7.45 - 19 K CA 54.94 - 19 K HA 4.54 - 19 K CB 33.64 - 19 K C 174.18 - 20 L N 119.00 - 20 L H 8.34 - 20 L CA 53.24 - 20 L HA 4.29 - 20 L CB 41.14 - 21 P CA 62.74 - 21 P HA 3.98 - 21 P CB 31.54 - 21 P C 176.98 - 22 D N 119.50 - 22 D H 8.51 - 22 D CA 56.64 - 22 D HA 4.46 - 22 D CB 40.44 - 22 D C 176.08 - 23 N N 113.50 - 23 N H 8.44 - 23 N CA 53.84 - 23 N HA 4.53 - 23 N CB 36.44 - 23 N C 172.68 - 24 Y N 120.60 - 24 Y H 7.33 - 24 Y CA 59.04 - 24 Y HA 5.36 - 24 Y CB 41.14 - 24 Y C 176.58 - 25 I N 119.80 - 25 I H 9.04 - 25 I CA 59.34 - 25 I HA 4.86 - 25 I CB 41.74 - 25 I C 174.58 - 26 T N 114.40 - 26 T H 8.54 - 26 T CA 61.94 - 26 T HA 4.44 - 26 T CB 71.64 - 26 T C 176.88 - 27 K N 122.60 - 27 K H 10.24 - 27 K CA 61.74 - 27 K HA 3.92 - 27 K CB 32.24 - 27 K C 180.38 - 28 S N 115.30 - 28 S H 9.17 - 28 S CA 61.94 - 28 S HA 4.38 - 28 S CB 62.84 - 28 S C 178.88 - 29 E N 125.80 - 29 E H 7.66 - 29 E CA 59.34 - 29 E HA 4.07 - 29 E CB 29.94 - 29 E C 175.88 - 30 A N 123.40 - 30 A H 8.78 - 30 A CA 55.64 - 30 A HA 3.88 - 30 A CB 17.94 - 30 A C 181.68 - 31 Q N 121.60 - 31 Q H 9.29 - 31 Q CA 59.74 - 31 Q HA 4.63 - 31 Q CB 28.54 - 31 Q C 181.08 - 32 A N 124.90 - 32 A H 7.94 - 32 A CA 54.84 - 32 A HA 4.28 - 32 A CB 17.64 - 32 A C 179.68 - 33 L N 118.00 - 33 L H 7.38 - 33 L CA 55.34 - 33 L HA 4.42 - 33 L CB 42.24 - 33 L C 177.38 - 34 G N 105.20 - 34 G H 7.78 - 34 G CA 44.44 - 34 G HA2 3.75 - 34 G HA3 4.55 - 34 G C 175.68 - 35 W N 124.50 - 35 W H 8.31 - 35 W CA 57.54 - 35 W HA 4.63 - 35 W CB 28.54 - 35 W C 175.88 - 36 V N 134.50 - 36 V H 8.75 - 36 V CA 61.24 - 36 V HA 3.62 - 36 V CB 34.04 - 36 V C 176.78 - 37 A N 131.70 - 37 A H 7.96 - 37 A CA 55.84 - 37 A HA 3.75 - 37 A CB 17.94 - 38 S CA 60.44 - 38 S HA 3.88 - 38 S CB 62.94 - 38 S C 175.88 - 39 K N 120.70 - 39 K H 7.78 - 39 K CA 56.14 - 39 K HA 4.52 - 39 K CB 33.34 - 39 K C 178.68 - 40 G N 108.90 - 40 G H 7.62 - 40 G CA 47.04 - 40 G HA2 3.62 - 40 G HA3 2.44 - 40 G C 176.58 - 41 N N 115.40 - 41 N H 7.48 - 41 N CA 53.54 - 41 N HA 4.88 - 41 N CB 39.24 - 41 N C 178.18 - 42 L N 123.60 - 42 L H 7.96 - 42 L CA 59.24 - 42 L HA 3.83 - 42 L CB 39.84 - 42 L C 177.38 - 43 A N 118.20 - 43 A H 8.14 - 43 A CA 53.94 - 43 A HA 4.18 - 43 A CB 18.24 - 43 A C 178.88 - 44 D N 115.80 - 44 D H 7.26 - 44 D CA 56.34 - 44 D HA 4.53 - 44 D CB 41.44 - 44 D C 178.48 - 45 V N 111.50 - 45 V H 7.24 - 45 V CA 61.64 - 45 V HA 4.45 - 45 V CB 31.74 - 45 V C 176.28 - 46 A N 126.80 - 46 A H 8.44 - 46 A CA 49.54 - 46 A HA 4.69 - 46 A CB 17.94 - 47 P CA 64.64 - 47 P HA 4.40 - 47 P CB 31.24 - 47 P C 179.58 - 48 G N 113.20 - 48 G H 8.60 - 48 G CA 45.54 - 48 G HA2 3.71 - 48 G HA3 4.07 - 48 G C 175.48 - 49 K N 120.90 - 49 K H 7.86 - 49 K CA 53.34 - 49 K HA 5.15 - 49 K CB 32.84 - 49 K C 176.48 - 50 S N 114.90 - 50 S H 8.09 - 50 S CA 57.24 - 50 S HA 4.46 - 50 S CB 67.94 - 50 S C 172.28 - 51 I N 125.20 - 51 I H 8.49 - 51 I CA 58.54 - 51 I HA 4.87 - 51 I CB 36.44 - 51 I C 177.38 - 52 G N 115.10 - 52 G H 9.16 - 52 G CA 47.64 - 52 G HA2 4.83 - 52 G HA3 4.07 - 52 G C 172.78 - 53 G N 108.50 - 53 G H 9.76 - 53 G CA 44.14 - 53 G HA2 3.99 - 53 G HA3 4.39 - 53 G C 175.88 - 54 D N 123.20 - 54 D H 8.78 - 54 D CA 55.34 - 54 D HA 4.83 - 54 D CB 42.44 - 54 D C 175.88 - 55 I N 119.80 - 55 I H 8.28 - 55 I CA 61.34 - 55 I HA 4.28 - 55 I CB 38.34 - 55 I C 176.78 - 56 F N 132.70 - 56 F H 9.13 - 56 F CA 55.74 - 56 F HA 4.88 - 56 F CB 41.04 - 71 W N 126.00 - 71 W H 9.15 - 71 W CA 56.74 - 71 W HA 4.68 - 71 W CB 32.34 - 71 W C 174.98 - 72 R N 123.00 - 72 R H 8.61 - 72 R CA 54.54 - 72 R HA 5.08 - 72 R CB 34.24 - 72 R C 173.88 - 73 E N 115.50 - 73 E H 8.17 - 73 E CA 52.94 - 73 E HA 6.19 - 73 E CB 36.04 - 73 E C 175.28 - 74 A N 121.00 - 74 A H 9.05 - 74 A CA 52.54 - 74 A HA 5.23 - 74 A CB 22.04 - 74 A C 176.78 - 75 D N 125.00 - 75 D H 9.66 - 75 D CA 55.34 - 75 D HA 4.89 - 75 D CB 40.44 - 75 D C 176.78 - 76 I N 128.10 - 76 I H 7.75 - 76 I CA 56.14 - 76 I HA 4.26 - 76 I CB 38.64 - 76 I C 174.28 - 77 N N 116.80 - 77 N H 8.76 - 77 N CA 54.74 - 77 N HA 4.13 - 77 N CB 36.14 - 77 N C 173.98 - 78 Y N 123.20 - 78 Y H 8.98 - 78 Y CA 60.34 - 78 Y HA 4.32 - 78 Y CB 38.14 - 78 Y C 175.88 - 79 T N 121.30 - 79 T H 8.03 - 79 T CA 63.24 - 79 T HA 3.91 - 79 T CB 70.24 - 79 T C 173.28 - 80 S N 114.60 - 80 S H 7.22 - 80 S CA 58.44 - 80 S HA 4.40 - 80 S CB 64.54 - 80 S C 173.58 - 81 G N 109.20 - 81 G H 8.77 - 81 G CA 44.54 - 81 G HA2 4.01 - 81 G HA3 4.56 - 81 G C 177.88 - 82 F N 124.00 - 82 F H 8.91 - 82 F CA 59.94 - 82 F HA 4.53 - 82 F CB 39.24 - 82 F C 176.58 - 83 R N 119.60 - 83 R H 7.96 - 83 R CA 58.14 - 83 R HA 4.36 - 83 R CB 31.14 - 83 R C 177.28 - 84 N N 123.40 - 84 N H 8.95 - 84 N CA 51.94 - 84 N HA 4.99 - 84 N CB 38.84 - 84 N C 177.78 - 85 S N 114.60 - 85 S H 8.30 - 85 S CA 59.04 - 85 S HA 4.40 - 85 S CB 64.54 - 85 S C 173.88 - 86 D N 123.90 - 86 D H 7.68 - 86 D CA 54.34 - 86 D HA 5.62 - 86 D CB 42.04 - 86 D C 178.78 - 87 R N 125.30 - 87 R H 9.44 - 87 R CA 53.34 - 87 R HA 5.60 - 87 R CB 33.14 - 87 R C 175.68 - 88 I N 124.70 - 88 I H 9.47 - 88 I CA 59.64 - 88 I HA 5.39 - 88 I CB 41.84 - 88 I C 172.78 - 89 L N 131.70 - 89 L H 9.40 - 89 L CA 51.24 - 89 L HA 5.82 - 89 L CB 42.64 - 89 L C 175.98 - 90 Y N 119.90 - 90 Y H 9.29 - 90 Y CA 53.64 - 90 Y HA 6.52 - 90 Y CB 42.04 - 90 Y C 175.18 - 91 S N 122.60 - 91 S H 8.86 - 91 S CA 56.24 - 91 S HA 4.69 - 91 S C 177.28 - 92 S N 115.20 - 92 S H 8.03 - 92 S CA 59.64 - 92 S HA 3.51 - 92 S CB 62.54 - 92 S C 174.28 - 93 D N 116.60 - 93 D H 8.00 - 93 D CA 52.14 - 93 D HA 4.34 - 93 D CB 37.64 - 93 D C 174.68 - 94 W N 117.00 - 94 W H 7.17 - 94 W CA 58.44 - 94 W HA 4.10 - 94 W CB 25.14 - 94 W C 176.68 - 95 L N 121.00 - 95 L H 8.13 - 95 L CA 55.64 - 95 L HA 4.70 - 95 L CB 43.14 - 95 L C 178.68 - 96 I N 120.00 - 96 I H 8.78 - 96 I CA 61.34 - 96 I HA 5.64 - 96 I CB 39.54 - 96 I C 175.38 - 97 Y N 130.60 - 97 Y H 10.33 - 97 Y CA 56.44 - 97 Y HA 5.50 - 97 Y CB 44.54 - 97 Y C 174.68 - 98 K N 118.00 - 98 K H 9.55 - 98 K CA 54.04 - 98 K HA 5.75 - 98 K CB 38.14 - 98 K C 175.08 - 99 T N 117.20 - 99 T H 8.80 - 99 T CA 59.64 - 99 T HA 4.95 - 99 T CB 70.14 - 99 T C 172.68 - 100 T N 118.40 - 100 T H 9.02 - 100 T CA 60.64 - 100 T HA 5.36 - 100 T CB 69.34 - 100 T C 175.48 - 101 D N 124.50 - 101 D H 8.41 - 101 D CA 51.84 - 101 D HA 4.84 - 101 D CB 40.04 - 101 D C 177.08 - 102 H N 119.80 - 102 H H 8.80 - 102 H CA 59.04 - 102 H HA 3.08 - 102 H CB 27.94 - 102 H C 174.28 - 103 Y N 108.30 - 103 Y H 7.46 - 103 Y CA 58.44 - 103 Y HA 3.28 - 103 Y CB 35.14 - 103 Y C 174.88 - 104 Q N 121.30 - 104 Q H 7.35 - 104 Q CA 58.54 - 104 Q HA 4.17 - 104 Q CB 28.24 - 104 Q C 177.88 - 105 T N 115.90 - 105 T H 9.88 - 105 T CA 60.74 - 105 T HA 4.58 - 105 T CB 72.64 - 105 T C 173.58 - 106 F N 119.10 - 106 F H 8.63 - 106 F CA 56.24 - 106 F HA 5.76 - 106 F CB 44.44 - 106 F C 176.88 - 107 T N 117.50 - 107 T H 9.09 - 107 T CA 61.34 - 107 T HA 4.70 - 107 T CB 72.14 - 107 T C 173.58 - 108 K N 131.60 - 108 K H 8.96 - 108 K CA 58.14 - 108 K HA 3.21 - 108 K CB 33.14 - 108 K C 176.98 - 109 I N 123.50 - 109 I H 8.97 - 109 I CA 62.44 - 109 I HA 4.53 - 109 I CB 39.54 - 109 I C 176.58 - 110 R N 128.50 - 110 R H 8.21 - 110 R CA 56.94 - 110 R HA 4.33 - 110 R CB 33.04 - -S2 -1 0.451801331267 A -2 0.470407654673 Q -5 0.729704882626 N -6 0.853777722637 T -7 0.905489455482 F -8 0.913529992976 D -9 0.906828477387 G -10 0.909686923503 V -11 0.912040208211 A -12 0.917711633805 D -13 0.912670187137 Y -14 0.907312601532 L -15 0.88718155521 Q -16 0.873580316204 T -17 0.8555855232 Y -18 0.852023999614 H -19 0.824478467846 K -20 0.799383893038 L -21 0.784106648466 P -22 0.799887927941 D -23 0.830628055726 N -24 0.84963507624 Y -25 0.871193430985 I -26 0.882631278952 T -27 0.901830979898 K -28 0.900301433725 S -29 0.904075992314 E -30 0.902102744512 A -31 0.889094207845 Q -32 0.847260899308 A -33 0.784746555379 L -34 0.769153954001 G -35 0.777981947634 W -36 0.82904067513 V -37 0.840863514085 A -38 0.858567823884 S -39 0.856856616135 K -40 0.871334212501 G -41 0.85648399447 N -42 0.859997102412 L -43 0.853703499614 A -44 0.864877238277 D -45 0.833493769812 V -46 0.794919435508 A -47 0.776012740662 P -48 0.787263537242 G -49 0.826768310348 K -50 0.852647157957 S -51 0.870531359437 I -52 0.868188211421 G -53 0.836165757435 G -54 0.808746460929 D -55 0.792234668037 I -56 0.816280463785 F -71 0.821761905454 W -72 0.884069367239 R -73 0.914942607576 E -74 0.909188179462 A -75 0.898822477556 D -76 0.88481301002 I -77 0.867580863395 N -78 0.831650228541 Y -79 0.817084310073 T -80 0.804986604025 S -81 0.81736439937 G -82 0.809874996857 F -83 0.790837424284 R -84 0.798581069819 N -85 0.825964416903 S -86 0.890991557181 D -87 0.923787406672 R -88 0.943703295115 I -89 0.94540541934 L -90 0.936224081417 Y -91 0.89433334918 S -92 0.852641899633 S -93 0.818593364539 D -94 0.83011212756 W -95 0.857485586369 L -96 0.900429199832 I -97 0.921370526527 Y -98 0.92861130638 K -99 0.908470008082 T -100 0.896684782513 T -101 0.893193096593 D -102 0.906727338398 H -103 0.904614347746 Y -104 0.893235070961 Q -105 0.877034362425 T -106 0.875986850966 F -107 0.862923288158 T -108 0.837976672384 K -109 0.749399616565 I -110 0.711333123547 R - -pH -5.00 diff --git a/train_model/shifts/bmr10051.str.corr b/train_model/shifts/bmr10051.str.corr deleted file mode 100644 index 1027ce2..0000000 --- a/train_model/shifts/bmr10051.str.corr +++ /dev/null @@ -1,981 +0,0 @@ -data_10051 - -#Corrected using PDB structure: 1IOZA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -# 20 G H 10.56 8.44 -# 34 H H 6.72 9.03 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A N/A N/A N/A -0.10 -0.01 -# -#bmr10051.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr10051.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A -0.10 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A N/A N/A N/A +/-0.27 +/-0.06 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A N/A N/A N/A 0.874 0.560 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A N/A N/A N/A 1.690 0.352 -# - - - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Backbone 1H and 15N assignment for the human c-Ha Ras (Y32W) in the GDP-bound -state -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Matsuda T. . . - 2 Koshiba S. . . - 3 Tochio N. . . - 4 Kigawa T. . . - 5 Yokoyama S. . . - - stop_ - - _BMRB_accession_number 10051 - _BMRB_flat_file_name bmr10051.str - _Entry_type new - _Submission_date 2006-11-13 - _Accession_date 2006-11-13 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - "1H chemical shifts" 172 - "15N chemical shifts" 172 - - stop_ - -save_ - - -save_citation_1 - _Saveframe_category entry_citation - - _Citation_title -; -Improving cell-free protein synthesis for stable-isotope labeling -; - _Citation_status published - _Citation_type journal - _PubMed_ID 17237976 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Matsuda T. . . - 2 Koshiba S. . . - 3 Tochio N. . . - 4 Seki E. . . - 5 Iwasaki N. . . - 6 Yabuki T. . . - 7 Inoue M. . . - 8 Yokoyama S. . . - 9 Kigawa T. . . - - stop_ - - _Journal_abbreviation "J. Biomol. NMR" - _Journal_volume 37 - _Journal_issue 3 - _Page_first 225 - _Page_last 229 - _Year 2007 - - loop_ - _Keyword - - "Ras Y32W mutant" - - stop_ - -save_ - - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name RasY32W - _Abbreviation_common RasY32W - - loop_ - _Mol_system_component_name - _Mol_label - - RasY32W $RasY32W - GDP $GDP - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state "all free" - -save_ - - -save_RasY32W - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common RasY32W - _Molecular_mass 20034.82 - _Mol_thiol_state "all free" - _Details -; -This protein contains mutation Y to W at the position of 32. -; - _Residue_count 178 - _Mol_residue_sequence -; -GSSGSSGMTEYKLVVVGAGG -VGKSALTIQLIQNHFVDEWD -PTIEDSYRKQVVIDGETCLL -DILDTAGQEEYSAMRDQYMR -TGEGFLCVFAINNTKSFEDI -HQYREQIKRVKDSDDVPMVL -VGNKCDLAARTVESRQAQDL -ARSYGIPYIETSAKTRQGVE -DAFYTLVREIRQHKLRKL -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 GLY 2 SER 3 SER 4 GLY 5 SER - 6 SER 7 GLY 8 MET 9 THR 10 GLU - 11 TYR 12 LYS 13 LEU 14 VAL 15 VAL - 16 VAL 17 GLY 18 ALA 19 GLY 20 GLY - 21 VAL 22 GLY 23 LYS 24 SER 25 ALA - 26 LEU 27 THR 28 ILE 29 GLN 30 LEU - 31 ILE 32 GLN 33 ASN 34 HIS 35 PHE - 36 VAL 37 ASP 38 GLU 39 TRP 40 ASP - 41 PRO 42 THR 43 ILE 44 GLU 45 ASP - 46 SER 47 TYR 48 ARG 49 LYS 50 GLN - 51 VAL 52 VAL 53 ILE 54 ASP 55 GLY - 56 GLU 57 THR 58 CYS 59 LEU 60 LEU - 61 ASP 62 ILE 63 LEU 64 ASP 65 THR - 66 ALA 67 GLY 68 GLN 69 GLU 70 GLU - 71 TYR 72 SER 73 ALA 74 MET 75 ARG - 76 ASP 77 GLN 78 TYR 79 MET 80 ARG - 81 THR 82 GLY 83 GLU 84 GLY 85 PHE - 86 LEU 87 CYS 88 VAL 89 PHE 90 ALA - 91 ILE 92 ASN 93 ASN 94 THR 95 LYS - 96 SER 97 PHE 98 GLU 99 ASP 100 ILE - 101 HIS 102 GLN 103 TYR 104 ARG 105 GLU - 106 GLN 107 ILE 108 LYS 109 ARG 110 VAL - 111 LYS 112 ASP 113 SER 114 ASP 115 ASP - 116 VAL 117 PRO 118 MET 119 VAL 120 LEU - 121 VAL 122 GLY 123 ASN 124 LYS 125 CYS - 126 ASP 127 LEU 128 ALA 129 ALA 130 ARG - 131 THR 132 VAL 133 GLU 134 SER 135 ARG - 136 GLN 137 ALA 138 GLN 139 ASP 140 LEU - 141 ALA 142 ARG 143 SER 144 TYR 145 GLY - 146 ILE 147 PRO 148 TYR 149 ILE 150 GLU - 151 THR 152 SER 153 ALA 154 LYS 155 THR - 156 ARG 157 GLN 158 GLY 159 VAL 160 GLU - 161 ASP 162 ALA 163 PHE 164 TYR 165 THR - 166 LEU 167 VAL 168 ARG 169 GLU 170 ILE - 171 ARG 172 GLN 173 HIS 174 LYS 175 LEU - 176 ARG 177 LYS 178 LEU - - stop_ - -save_ - - -save_GDP - _Saveframe_category ligand - - _Mol_type complete - _Name_common GUANOSINE-5'-DIPHOSPHATE - _Abbreviation_common GUANOSINE-5'-DIPHOSPHATE - _PDB_code GDP - _Mol_empirical_formula "C10 H15 N5 O11 P2" - _Mol_paramagnetic no - _Mol_aromatic no - - loop_ - _Atom_name - _PDB_atom_name - _Atom_type - _Atom_chirality - _Atom_charge - _Atom_oxidation_number - _Atom_unpaired_electrons - - PB PB P ? 0 ? ? - O1B O1B O ? 0 ? ? - O2B O2B O ? 0 ? ? - O3B O3B O ? 0 ? ? - O3A O3A O ? 0 ? ? - PA PA P ? 0 ? ? - O1A O1A O ? 0 ? ? - O2A O2A O ? 0 ? ? - O5* O5* O ? 0 ? ? - C5* C5* C ? 0 ? ? - C4* C4* C ? 0 ? ? - O4* O4* O ? 0 ? ? - C3* C3* C ? 0 ? ? - O3* O3* O ? 0 ? ? - C2* C2* C ? 0 ? ? - O2* O2* O ? 0 ? ? - C1* C1* C ? 0 ? ? - N9 N9 N ? 0 ? ? - C8 C8 C ? 0 ? ? - N7 N7 N ? 0 ? ? - C5 C5 C ? 0 ? ? - C6 C6 C ? 0 ? ? - O6 O6 O ? 0 ? ? - N1 N1 N ? 0 ? ? - C2 C2 C ? 0 ? ? - N2 N2 N ? 0 ? ? - N3 N3 N ? 0 ? ? - C4 C4 C ? 0 ? ? - 2HOB 2HOB H ? 0 ? ? - 3HOB 3HOB H ? 0 ? ? - 2HOA 2HOA H ? 0 ? ? - H1* H1* H ? 0 ? ? - H2* H2* H ? 0 ? ? - H3* H3* H ? 0 ? ? - H4* H4* H ? 0 ? ? - *HO2 *HO2 H ? 0 ? ? - *HO3 *HO3 H ? 0 ? ? - 1H5* 1H5* H ? 0 ? ? - 2H5* 2H5* H ? 0 ? ? - H8 H8 H ? 0 ? ? - HN1 HN1 H ? 0 ? ? - 1HN2 1HN2 H ? 0 ? ? - 2HN2 2HN2 H ? 0 ? ? - - stop_ - - loop_ - _Bond_order - _Bond_atom_one_atom_name - _Bond_atom_two_atom_name - _PDB_bond_atom_one_atom_name - _PDB_bond_atom_two_atom_name - - DOUB PB O1B ? ? - SING PB O2B ? ? - SING PB O3B ? ? - SING PB O3A ? ? - SING O2B 2HOB ? ? - SING O3B 3HOB ? ? - SING O3A PA ? ? - DOUB PA O1A ? ? - SING PA O2A ? ? - SING PA O5* ? ? - SING O2A 2HOA ? ? - SING O5* C5* ? ? - SING C5* C4* ? ? - SING C5* 1H5* ? ? - SING C5* 2H5* ? ? - SING C4* O4* ? ? - SING C4* C3* ? ? - SING C4* H4* ? ? - SING O4* C1* ? ? - SING C3* O3* ? ? - SING C3* C2* ? ? - SING C3* H3* ? ? - SING O3* *HO3 ? ? - SING C2* O2* ? ? - SING C2* C1* ? ? - SING C2* H2* ? ? - SING O2* *HO2 ? ? - SING C1* N9 ? ? - SING C1* H1* ? ? - SING N9 C8 ? ? - SING N9 C4 ? ? - DOUB C8 N7 ? ? - SING C8 H8 ? ? - SING N7 C5 ? ? - SING C5 C6 ? ? - DOUB C5 C4 ? ? - DOUB C6 O6 ? ? - SING C6 N1 ? ? - SING N1 C2 ? ? - SING N1 HN1 ? ? - SING C2 N2 ? ? - DOUB C2 N3 ? ? - SING N2 1HN2 ? ? - SING N2 2HN2 ? ? - SING N3 C4 ? ? - - stop_ - -save_ - - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $RasY32W human 9606 Eukaryota Metazoa Homo sapiens - - stop_ - -save_ - - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_type - _Vector_name - - $RasY32W "cell free synthesis" ? ? ? ? plasmid ? - - stop_ - -save_ - - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $RasY32W 1 mM "[U-13C; U-15N]" - "sodium phosphate" 20 mM ? - NaCl 100 mM ? - d-DTT 5 mM ? - "magnesium chloride" 5 mM ? - D2O 10 % ? - H2O 90 % ? - "sodium azide" 0.01 % ? - - stop_ - -save_ - - -save_software_1 - _Saveframe_category software - - _Name XWINNMR - _Version 3.5 - - loop_ - _Vendor - _Address - _Electronic_address - - Bruker ? ? - - stop_ - - loop_ - _Task - - collection - - stop_ - -save_ - - -save_software_2 - _Saveframe_category software - - _Name NMRPipe - _Version 20031121 - - loop_ - _Vendor - _Address - _Electronic_address - - "Delaglio, F." ? ? - - stop_ - - loop_ - _Task - - processing - - stop_ - -save_ - - -save_software_3 - _Saveframe_category software - - _Name NMRView - _Version 5.0.4 - - loop_ - _Vendor - _Address - _Electronic_address - - "Johnson, B.A." ? ? - - stop_ - - loop_ - _Task - - "data analysis" - - stop_ - -save_ - - -save_software_4 - _Saveframe_category software - - _Name Kujira - _Version 0.913 - - loop_ - _Vendor - _Address - _Electronic_address - - "Kobayashi, N." ? ? - - stop_ - - loop_ - _Task - - "data analysis" - - stop_ - -save_ - - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model AVANCE - _Field_strength 700 - -save_ - - -save_NMR_experiment_list - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -2D 1H15N-HSQC -; - -save_ - - -save_2D_1H15N-HSQC - _Saveframe_category NMR_applied_experiment - - _Experiment_name "2D 1H15N-HSQC" - _Sample_label $sample_1 - -save_ - - -save_condition_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 6.5 0.05 pH - temperature 298 0.1 K - "ionic strength" 0.12 0.001 M - pressure 1 0.03 atm - - stop_ - -save_ - - -save_reference_1 - _Saveframe_category chemical_shift_reference - - _Details -; -Chemical shift reference of 1H was based on the proton of water (4.784ppm at -298K) and then those of 15N and 13C were calculated based on their gyromagnetic -ratios. -; - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 "methyl protons" ppm 0.00 . indirect ? ? ? 1.0 - DSS C 13 "methyl protons" ppm 0.00 . indirect ? ? ? 0.251449530 - DSS N 15 "methyl protons" ppm 0.00 . indirect ? ? ? 0.101329118 - - stop_ - -save_ - - -save_assigned_chemical_shift_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Experiment_label - - $2D_1H15N-HSQC - - stop_ - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $condition_1 - _Chem_shift_reference_set_label $reference_1 - _Mol_system_component_name RasY32W - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 4 GLY H H 8.46 0.030 1 - 2 4 GLY N N 110.97 0.300 1 - 3 5 SER H H 8.30 0.030 1 - 4 5 SER N N 115.81 0.300 1 - 5 6 SER H H 8.44 0.030 1 - 6 6 SER N N 117.73 0.300 1 - 7 7 GLY H H 8.36 0.030 1 - 8 7 GLY N N 110.54 0.300 1 - 9 8 MET H H 8.01 0.030 1 - 10 8 MET N N 119.79 0.300 1 - 11 9 THR H H 8.67 0.030 1 - 12 9 THR N N 122.57 0.300 1 - 13 10 GLU H H 8.35 0.030 1 - 14 10 GLU N N 126.85 0.300 1 - 15 11 TYR H H 8.74 0.030 1 - 16 11 TYR N N 121.83 0.300 1 - 17 12 LYS H H 9.15 0.030 1 - 18 12 LYS N N 124.42 0.300 1 - 19 13 LEU H H 9.47 0.030 1 - 20 13 LEU N N 126.53 0.300 1 - 21 14 VAL H H 7.94 0.030 1 - 22 14 VAL N N 120.55 0.300 1 - 23 15 VAL H H 9.01 0.030 1 - 24 15 VAL N N 129.04 0.300 1 - 25 16 VAL H H 9.15 0.030 1 - 26 16 VAL N N 120.37 0.300 1 - 27 17 GLY H H 7.12 0.030 1 - 28 17 GLY N N 107.42 0.300 1 - 29 18 ALA H H 9.21 0.030 1 - 30 18 ALA N N 123.66 0.300 1 - 31 19 GLY H H 8.62 0.030 1 - 32 19 GLY N N 106.23 0.300 1 - 33 20 GLY H H 10.57 0.030 1 - 34 20 GLY N N 115.06 0.300 1 - 35 21 VAL H H 7.67 0.030 1 - 36 21 VAL N N 113.30 0.300 1 - 37 22 GLY H H 8.57 0.030 1 - 38 22 GLY N N 109.32 0.300 1 - 39 23 LYS H H 10.57 0.030 1 - 40 23 LYS N N 125.31 0.300 1 - 41 24 SER H H 9.29 0.030 1 - 42 24 SER N N 120.34 0.300 1 - 43 25 ALA H H 9.59 0.030 1 - 44 25 ALA N N 125.31 0.300 1 - 45 26 LEU H H 9.01 0.030 1 - 46 26 LEU N N 120.25 0.300 1 - 47 27 THR H H 7.66 0.030 1 - 48 27 THR N N 116.81 0.300 1 - 49 28 ILE H H 8.87 0.030 1 - 50 28 ILE N N 120.36 0.300 1 - 51 29 GLN H H 7.83 0.030 1 - 52 29 GLN N N 120.96 0.300 1 - 53 30 LEU H H 7.60 0.030 1 - 54 30 LEU N N 120.37 0.300 1 - 55 31 ILE H H 8.14 0.030 1 - 56 31 ILE N N 114.05 0.300 1 - 57 32 GLN H H 8.97 0.030 1 - 58 32 GLN N N 115.75 0.300 1 - 59 33 ASN H H 7.91 0.030 1 - 60 33 ASN N N 116.46 0.300 1 - 61 34 HIS H H 6.73 0.030 1 - 62 34 HIS N N 110.76 0.300 1 - 63 35 PHE H H 8.59 0.030 1 - 64 35 PHE N N 122.30 0.300 1 - 65 36 VAL H H 7.75 0.030 1 - 66 36 VAL N N 125.60 0.300 1 - 67 37 ASP H H 7.92 0.030 1 - 68 37 ASP N N 122.13 0.300 1 - 69 38 GLU H H 7.70 0.030 1 - 71 39 TRP H H 9.01 0.030 1 - 72 39 TRP N N 126.80 0.300 1 - 73 40 ASP H H 7.79 0.030 1 - 74 40 ASP N N 130.08 0.300 1 - 75 42 THR H H 9.02 0.030 1 - 76 42 THR N N 109.34 0.300 1 - 77 43 ILE H H 6.92 0.030 1 - 78 43 ILE N N 120.67 0.300 1 - 79 44 GLU H H 8.52 0.030 1 - 80 44 GLU N N 133.86 0.300 1 - 81 45 ASP H H 8.18 0.030 1 - 82 45 ASP N N 123.73 0.300 1 - 83 46 SER H H 8.50 0.030 1 - 84 46 SER N N 114.52 0.300 1 - 85 47 TYR H H 9.13 0.030 1 - 86 47 TYR N N 122.08 0.300 1 - 87 48 ARG H H 8.41 0.030 1 - 88 48 ARG N N 120.50 0.300 1 - 89 49 LYS H H 8.57 0.030 1 - 90 49 LYS N N 121.50 0.300 1 - 91 50 GLN H H 8.82 0.030 1 - 92 50 GLN N N 128.82 0.300 1 - 93 51 VAL H H 9.10 0.030 1 - 94 51 VAL N N 121.52 0.300 1 - 95 52 VAL H H 8.05 0.030 1 - 96 52 VAL N N 121.53 0.300 1 - 97 53 ILE H H 8.26 0.030 1 - 98 53 ILE N N 125.64 0.300 1 - 99 54 ASP H H 9.59 0.030 1 - 100 54 ASP N N 130.48 0.300 1 - 101 55 GLY H H 8.30 0.030 1 - 102 55 GLY N N 103.38 0.300 1 - 103 56 GLU H H 7.68 0.030 1 - 104 56 GLU N N 122.72 0.300 1 - 105 57 THR H H 9.00 0.030 1 - 106 57 THR N N 126.13 0.300 1 - 107 58 CYS H H 9.39 0.030 1 - 108 58 CYS N N 124.66 0.300 1 - 109 59 LEU H H 8.79 0.030 1 - 110 59 LEU N N 122.37 0.300 1 - 111 60 LEU H H 9.02 0.030 1 - 112 60 LEU N N 123.61 0.300 1 - 113 61 ASP H H 8.65 0.030 1 - 114 61 ASP N N 125.31 0.300 1 - 115 62 ILE H H 9.18 0.030 1 - 116 62 ILE N N 123.78 0.300 1 - 117 63 LEU H H 8.80 0.030 1 - 118 63 LEU N N 127.82 0.300 1 - 119 64 ASP H H 8.57 0.030 1 - 120 64 ASP N N 129.29 0.300 1 - 121 65 THR H H 6.73 0.030 1 - 122 65 THR N N 110.28 0.300 1 - 123 66 ALA H H 9.18 0.030 1 - 124 66 ALA N N 121.06 0.300 1 - 125 67 GLY H H 8.31 0.030 1 - 126 67 GLY N N 108.03 0.300 1 - 127 68 GLN H H 8.61 0.030 1 - 128 68 GLN N N 119.03 0.300 1 - 129 69 GLU H H 8.76 0.030 1 - 130 69 GLU N N 120.61 0.300 1 - 131 70 GLU H H 8.33 0.030 1 - 132 70 GLU N N 120.05 0.300 1 - 133 71 TYR H H 8.25 0.030 1 - 134 71 TYR N N 120.75 0.300 1 - 135 72 SER H H 7.90 0.030 1 - 136 72 SER N N 119.76 0.300 1 - 137 73 ALA H H 8.81 0.030 1 - 138 73 ALA N N 128.87 0.300 1 - 139 74 MET H H 8.24 0.030 1 - 140 74 MET N N 117.57 0.300 1 - 141 75 ARG H H 7.81 0.030 1 - 142 75 ARG N N 120.82 0.300 1 - 143 76 ASP H H 8.08 0.030 1 - 144 76 ASP N N 118.33 0.300 1 - 145 77 GLN H H 7.80 0.030 1 - 146 77 GLN N N 117.30 0.300 1 - 147 78 TYR H H 8.22 0.030 1 - 148 78 TYR N N 119.43 0.300 1 - 149 79 MET H H 8.52 0.030 1 - 150 79 MET N N 119.44 0.300 1 - 151 80 ARG H H 7.98 0.030 1 - 152 80 ARG N N 115.92 0.300 1 - 153 81 THR H H 7.93 0.030 1 - 154 81 THR N N 108.04 0.300 1 - 155 82 GLY H H 7.99 0.030 1 - 156 82 GLY N N 111.03 0.300 1 - 157 83 GLU H H 8.88 0.030 1 - 158 83 GLU N N 121.82 0.300 1 - 159 84 GLY H H 7.17 0.030 1 - 160 84 GLY N N 100.77 0.300 1 - 161 85 PHE H H 8.16 0.030 1 - 162 85 PHE N N 121.09 0.300 1 - 163 86 LEU H H 9.21 0.030 1 - 164 86 LEU N N 126.52 0.300 1 - 165 87 CYS H H 8.69 0.030 1 - 166 87 CYS N N 124.40 0.300 1 - 167 88 VAL H H 8.96 0.030 1 - 168 88 VAL N N 125.85 0.300 1 - 169 89 PHE H H 9.25 0.030 1 - 170 89 PHE N N 123.73 0.300 1 - 171 90 ALA H H 8.67 0.030 1 - 172 90 ALA N N 120.99 0.300 1 - 173 91 ILE H H 8.47 0.030 1 - 174 91 ILE N N 113.14 0.300 1 - 175 92 ASN H H 7.87 0.030 1 - 176 92 ASN N N 117.00 0.300 1 - 177 93 ASN H H 7.93 0.030 1 - 178 93 ASN N N 119.19 0.300 1 - 179 94 THR H H 9.24 0.030 1 - 180 94 THR N N 124.38 0.300 1 - 181 95 LYS H H 8.44 0.030 1 - 182 95 LYS N N 124.00 0.300 1 - 183 96 SER H H 8.07 0.030 1 - 184 96 SER N N 114.23 0.300 1 - 185 97 PHE H H 7.40 0.030 1 - 186 97 PHE N N 124.54 0.300 1 - 187 98 GLU H H 8.45 0.030 1 - 188 98 GLU N N 121.58 0.300 1 - 189 99 ASP H H 8.45 0.030 1 - 190 99 ASP N N 117.28 0.300 1 - 191 100 ILE H H 7.55 0.030 1 - 192 100 ILE N N 120.30 0.300 1 - 193 101 HIS H H 7.77 0.030 1 - 194 101 HIS N N 116.77 0.300 1 - 195 102 GLN H H 7.43 0.030 1 - 196 102 GLN N N 116.56 0.300 1 - 197 103 TYR H H 7.53 0.030 1 - 198 103 TYR N N 119.06 0.300 1 - 199 104 ARG H H 8.37 0.030 1 - 200 104 ARG N N 118.57 0.300 1 - 201 105 GLU H H 7.97 0.030 1 - 202 105 GLU N N 117.29 0.300 1 - 203 106 GLN H H 7.85 0.030 1 - 204 106 GLN N N 119.74 0.300 1 - 205 107 ILE H H 7.80 0.030 1 - 206 107 ILE N N 119.85 0.300 1 - 207 108 LYS H H 7.84 0.030 1 - 208 108 LYS N N 117.32 0.300 1 - 209 109 ARG H H 7.77 0.030 1 - 210 109 ARG N N 117.78 0.300 1 - 211 110 VAL H H 8.07 0.030 1 - 212 110 VAL N N 118.30 0.300 1 - 213 111 LYS H H 8.06 0.030 1 - 214 111 LYS N N 116.38 0.300 1 - 215 112 ASP H H 7.99 0.030 1 - 216 112 ASP N N 120.55 0.300 1 - 217 113 SER H H 7.47 0.030 1 - 218 113 SER N N 108.78 0.300 1 - 219 114 ASP H H 8.28 0.030 1 - 221 115 ASP H H 8.47 0.030 1 - 222 115 ASP N N 121.45 0.300 1 - 223 116 VAL H H 7.57 0.030 1 - 224 116 VAL N N 121.53 0.300 1 - 225 118 MET H H 8.19 0.030 1 - 226 118 MET N N 122.90 0.300 1 - 227 119 VAL H H 8.05 0.030 1 - 228 119 VAL N N 118.07 0.300 1 - 229 120 LEU H H 8.89 0.030 1 - 230 120 LEU N N 128.97 0.300 1 - 231 121 VAL H H 9.17 0.030 1 - 232 121 VAL N N 128.09 0.300 1 - 233 122 GLY H H 8.00 0.030 1 - 234 122 GLY N N 114.33 0.300 1 - 235 123 ASN H H 8.73 0.030 1 - 236 123 ASN N N 121.07 0.300 1 - 237 124 LYS H H 7.33 0.030 1 - 238 124 LYS N N 112.04 0.300 1 - 239 125 CYS H H 8.76 0.030 1 - 240 125 CYS N N 114.09 0.300 1 - 241 126 ASP H H 8.61 0.030 1 - 242 126 ASP N N 117.29 0.300 1 - 243 127 LEU H H 7.79 0.030 1 - 244 127 LEU N N 120.79 0.300 1 - 245 128 ALA H H 8.14 0.030 1 - 246 128 ALA N N 122.60 0.300 1 - 247 129 ALA H H 7.68 0.030 1 - 248 129 ALA N N 121.57 0.300 1 - 249 130 ARG H H 8.00 0.030 1 - 250 130 ARG N N 119.96 0.300 1 - 251 131 THR H H 9.10 0.030 1 - 252 131 THR N N 113.93 0.300 1 - 253 132 VAL H H 7.62 0.030 1 - 254 132 VAL N N 124.41 0.300 1 - 255 133 GLU H H 8.72 0.030 1 - 256 133 GLU N N 127.05 0.300 1 - 257 134 SER H H 9.41 0.030 1 - 258 134 SER N N 121.61 0.300 1 - 259 135 ARG H H 8.65 0.030 1 - 260 135 ARG N N 117.77 0.300 1 - 261 136 GLN H H 6.78 0.030 1 - 262 136 GLN N N 116.75 0.300 1 - 263 137 ALA H H 7.00 0.030 1 - 264 137 ALA N N 123.36 0.300 1 - 265 138 GLN H H 8.59 0.030 1 - 266 138 GLN N N 117.84 0.300 1 - 267 139 ASP H H 8.19 0.030 1 - 268 139 ASP N N 119.99 0.300 1 - 269 140 LEU H H 7.45 0.030 1 - 270 140 LEU N N 123.47 0.300 1 - 271 141 ALA H H 8.40 0.030 1 - 272 141 ALA N N 121.68 0.300 1 - 273 142 ARG H H 8.45 0.030 1 - 274 142 ARG N N 118.21 0.300 1 - 275 143 SER H H 7.92 0.030 1 - 276 143 SER N N 117.64 0.300 1 - 277 144 TYR H H 7.60 0.030 1 - 279 145 GLY H H 8.30 0.030 1 - 280 145 GLY N N 110.85 0.300 1 - 281 146 ILE H H 8.03 0.030 1 - 282 146 ILE N N 112.83 0.300 1 - 283 148 TYR H H 8.24 0.030 1 - 284 148 TYR N N 119.88 0.300 1 - 285 149 ILE H H 8.48 0.030 1 - 286 149 ILE N N 130.05 0.300 1 - 287 150 GLU H H 7.81 0.030 1 - 288 150 GLU N N 124.54 0.300 1 - 289 151 THR H H 8.74 0.030 1 - 290 151 THR N N 112.13 0.300 1 - 291 152 SER H H 8.83 0.030 1 - 292 152 SER N N 112.56 0.300 1 - 293 153 ALA H H 9.09 0.030 1 - 294 153 ALA N N 132.31 0.300 1 - 295 154 LYS H H 6.97 0.030 1 - 296 154 LYS N N 115.94 0.300 1 - 297 155 THR H H 7.70 0.030 1 - 298 155 THR N N 106.30 0.300 1 - 299 156 ARG H H 7.81 0.030 1 - 300 156 ARG N N 118.32 0.300 1 - 301 157 GLN H H 7.82 0.030 1 - 302 157 GLN N N 124.22 0.300 1 - 303 158 GLY H H 8.91 0.030 1 - 304 158 GLY N N 115.13 0.300 1 - 305 159 VAL H H 7.07 0.030 1 - 306 159 VAL N N 120.50 0.300 1 - 307 160 GLU H H 8.23 0.030 1 - 308 160 GLU N N 116.69 0.300 1 - 309 161 ASP H H 8.13 0.030 1 - 310 161 ASP N N 116.38 0.300 1 - 311 162 ALA H H 8.59 0.030 1 - 312 162 ALA N N 123.99 0.300 1 - 313 163 PHE H H 7.24 0.030 1 - 314 163 PHE N N 112.51 0.300 1 - 315 164 TYR H H 9.65 0.030 1 - 316 164 TYR N N 119.29 0.300 1 - 317 165 THR H H 8.52 0.030 1 - 318 165 THR N N 117.04 0.300 1 - 319 166 LEU H H 7.24 0.030 1 - 320 166 LEU N N 121.57 0.300 1 - 321 167 VAL H H 7.63 0.030 1 - 322 167 VAL N N 119.24 0.300 1 - 323 168 ARG H H 8.15 0.030 1 - 324 168 ARG N N 119.24 0.300 1 - 325 169 GLU H H 8.37 0.030 1 - 326 169 GLU N N 119.50 0.300 1 - 327 170 ILE H H 8.42 0.030 1 - 328 170 ILE N N 123.12 0.300 1 - 329 171 ARG H H 8.75 0.030 1 - 330 171 ARG N N 119.54 0.300 1 - 331 172 GLN H H 8.06 0.030 1 - 332 172 GLN N N 116.29 0.300 1 - 333 173 HIS H H 8.16 0.030 1 - 334 173 HIS N N 120.28 0.300 1 - 335 174 LYS H H 8.31 0.030 1 - 336 174 LYS N N 118.10 0.300 1 - 337 175 LEU H H 7.54 0.030 1 - 338 175 LEU N N 117.99 0.300 1 - 339 176 ARG H H 7.58 0.030 1 - 341 177 LYS H H 7.75 0.030 1 - 343 178 LEU H H 7.68 0.030 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr10133.str.corr b/train_model/shifts/bmr10133.str.corr deleted file mode 100644 index 79f577e..0000000 --- a/train_model/shifts/bmr10133.str.corr +++ /dev/null @@ -1,926 +0,0 @@ -data_10133 - -#Corrected using PDB structure: 451C_ -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -# 23 V H 7.02 9.03 -# 55 V H 10.50 7.72 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A N/A N/A N/A -0.86 0.05 -# -#bmr10133.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr10133.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A -0.86 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A N/A N/A N/A +/-0.43 +/-0.10 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A N/A N/A N/A 0.806 0.467 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A N/A N/A N/A 1.819 0.416 -# - - - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -1H and 15N assignment of reduced Pseudomonas aeruginosa cytochrome c551 -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Takayama Shin-ichi J . - 2 Takahashi Yo-ta . . - 3 Mikami Shin-ichi . . - 4 Irie Kiyofumi . . - 5 Kawano Shin . . - 6 Yamamoto Yasuhiko . . - 7 Hemmi Hikaru . . - 8 Kitahara Ryo . . - 9 Yokoyama Shigeyuki . . - 10 Akasaka Kazuyuki . . - - stop_ - - _BMRB_accession_number 10133 - _BMRB_flat_file_name bmr10133.str - _Entry_type new - _Submission_date 2007-04-15 - _Accession_date 2007-04-16 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - "1H chemical shifts" 75 - "15N chemical shifts" 75 - - stop_ - - loop_ - _Related_BMRB_accession_number - _Relationship - - 758 "1H assignment of Pseudomonas aeruginosa cytochrome c551" - 759 "1H assignment of Pseudomonas aeruginosa cytochrome c551" - 760 "1H assignment of Pseudomonas aeruginosa cytochrome c551" - 761 "1H assignment of Pseudomonas aeruginosa cytochrome c551" - 968 "1H and 15N assignment of Pseudomonas aeruginosa cytochrome c551 in different condition" - 969 "1H and 15N assignment of Pseudomonas aeruginosa cytochrome c551 in different condition" - 970 "1H and 15N assignment of Pseudomonas aeruginosa cytochrome c551 in different condition" - 971 "1H and 15N assignment of Pseudomonas aeruginosa cytochrome c551 in different condition" - 4578 "1H, 13C and 15N assignment of F7A/V13M/F34Y/E43Y/V78I variant of Pseudomonas aeruginosa cytochrome c551" - 10132 "1H and 15N assignment of oxidized form of Pseudomonas aeruginosa cytochrome c551" - - stop_ - -save_ - - -save_citation_1 - _Saveframe_category entry_citation - - _Citation_title -; -Local conformational transition of Hydrogenobacter thermophilus cytochrome c552 -relevant to its redox potential. -; - _Citation_status published - _Citation_type journal - _PubMed_ID 17658890 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Takayama Shin-ichi J. . - 2 Takahashi Yo-ta . . - 3 Mikami Shin-ichi . . - 4 Irie Kiyofumi . . - 5 Kawano Shin . . - 6 Yamamoto Yasuhiko . . - 7 Hemmi Hikaru . . - 8 Kitahara Ryo . . - 9 Yokoyama Shigeyuki . . - 10 Akasaka Kazuyuki . . - - stop_ - - _Journal_abbreviation Biochemistry - _Journal_volume 46 - _Journal_issue 32 - _Page_first 9215 - _Page_last 9224 - _Year 2007 - - loop_ - _Keyword - - "Cytochrome c" - "High-pressure NMR" - "Paramagnetic NMR" - "Hydrogen bond" - "Redox potential" - - stop_ - -save_ - - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name "cytochrome c551" - _Abbreviation_common "cytochrome c551" - - loop_ - _Mol_system_component_name - _Mol_label - - "cytochrome c" $cytc - heme $entity_HEC_red - - stop_ - - _System_physical_state native - _System_oligomer_state ? - _System_paramagnetic no - _System_thiol_state "all other bound" - -save_ - - -save_cytc - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "cytochrome c551" - _Name_variant "Psedomonas aeruginosa cytochrome c-551" - _Abbreviation_common "Psedomonas aeruginosa cytochrome c-551" - _Mol_thiol_state "all other bound" - _Residue_count 82 - _Mol_residue_sequence -; -EDPEVLFKNKGCVACHAIDT -KMVGPAYKDVAAKFAGQAGA -EAELAQRIKNGSQGVWGPIP -MPPNAVSDDEAQTLAKWVLS -QK -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 GLU 2 ASP 3 PRO 4 GLU 5 VAL - 6 LEU 7 PHE 8 LYS 9 ASN 10 LYS - 11 GLY 12 CYS 13 VAL 14 ALA 15 CYS - 16 HIS 17 ALA 18 ILE 19 ASP 20 THR - 21 LYS 22 MET 23 VAL 24 GLY 25 PRO - 26 ALA 27 TYR 28 LYS 29 ASP 30 VAL - 31 ALA 32 ALA 33 LYS 34 PHE 35 ALA - 36 GLY 37 GLN 38 ALA 39 GLY 40 ALA - 41 GLU 42 ALA 43 GLU 44 LEU 45 ALA - 46 GLN 47 ARG 48 ILE 49 LYS 50 ASN - 51 GLY 52 SER 53 GLN 54 GLY 55 VAL - 56 TRP 57 GLY 58 PRO 59 ILE 60 PRO - 61 MET 62 PRO 63 PRO 64 ASN 65 ALA - 66 VAL 67 SER 68 ASP 69 ASP 70 GLU - 71 ALA 72 GLN 73 THR 74 LEU 75 ALA - 76 LYS 77 TRP 78 VAL 79 LEU 80 SER - 81 GLN 82 LYS - - stop_ - -save_ - - -save_HEC_red - _Saveframe_category ligand - - _Mol_type fragment - _Name_common "PROTOPORPHYRIN IX CONTAINING FE" - _Abbreviation_common "PROTOPORPHYRIN IX CONTAINING FE" - _BMRB_code HEC_red - _PDB_code HEC - _Mol_empirical_formula "C34 H32 N4 O4 FE1" - _Mol_charge 0 - _Mol_paramagnetic no - _Mol_aromatic yes - _Details "reduced heme c" - - loop_ - _Atom_name - _PDB_atom_name - _Atom_type - _Atom_chirality - _Atom_charge - _Atom_oxidation_number - _Atom_unpaired_electrons - - FE FE FE ? 2+ 2+ 0 - CHA CHA C ? 0 ? ? - CHB CHB C ? 0 ? ? - CHC CHC C ? 0 ? ? - CHD CHD C ? 0 ? ? - NA "N A" N ? 0 ? ? - C1A C1A C ? 0 ? ? - C2A C2A C ? 0 ? ? - C3A C3A C ? 0 ? ? - C4A C4A C ? 0 ? ? - CMA CMA C ? 0 ? ? - CAA CAA C ? 0 ? ? - CBA CBA C ? 0 ? ? - CGA CGA C ? 0 ? ? - O1A O1A O ? 0 ? ? - O2A O2A O ? 0 ? ? - NB "N B" N ? 0 ? ? - C1B C1B C ? 0 ? ? - C2B C2B C ? 0 ? ? - C3B C3B C ? 0 ? ? - C4B C4B C ? 0 ? ? - CMB CMB C ? 0 ? ? - CAB CAB C ? 0 ? ? - CBB CBB C ? 0 ? ? - NC "N C" N ? 0 ? ? - C1C C1C C ? 0 ? ? - C2C C2C C ? 0 ? ? - C3C C3C C ? 0 ? ? - C4C C4C C ? 0 ? ? - CMC CMC C ? 0 ? ? - CAC CAC C ? 0 ? ? - CBC CBC C ? 0 ? ? - ND "N D" N ? 0 ? ? - C1D C1D C ? 0 ? ? - C2D C2D C ? 0 ? ? - C3D C3D C ? 0 ? ? - C4D C4D C ? 0 ? ? - CMD CMD C ? 0 ? ? - CAD CAD C ? 0 ? ? - CBD CBD C ? 0 ? ? - CGD CGD C ? 0 ? ? - O1D O1D O ? 0 ? ? - O2D O2D O ? 0 ? ? - HHA HHA H ? 0 ? ? - HHB HHB H ? 0 ? ? - HHC HHC H ? 0 ? ? - HHD HHD H ? 0 ? ? - 1HMA 1HMA H ? 0 ? ? - 2HMA 2HMA H ? 0 ? ? - 3HMA 3HMA H ? 0 ? ? - 1HAA 1HAA H ? 0 ? ? - 2HAA 2HAA H ? 0 ? ? - 1HBA 1HBA H ? 0 ? ? - 2HBA 2HBA H ? 0 ? ? - H2A H2A H ? 0 ? ? - 1HMB 1HMB H ? 0 ? ? - 2HMB 2HMB H ? 0 ? ? - 3HMB 3HMB H ? 0 ? ? - HAB HAB H ? 0 ? ? - 1HBB 1HBB H ? 0 ? ? - 2HBB 2HBB H ? 0 ? ? - 3HBB 3HBB H ? 0 ? ? - 1HMC 1HMC H ? 0 ? ? - 2HMC 2HMC H ? 0 ? ? - 3HMC 3HMC H ? 0 ? ? - HAC HAC H ? 0 ? ? - 1HBC 1HBC H ? 0 ? ? - 2HBC 2HBC H ? 0 ? ? - 3HBC 3HBC H ? 0 ? ? - 1HMD 1HMD H ? 0 ? ? - 2HMD 2HMD H ? 0 ? ? - 3HMD 3HMD H ? 0 ? ? - 1HAD 1HAD H ? 0 ? ? - 2HAD 2HAD H ? 0 ? ? - 1HBD 1HBD H ? 0 ? ? - 2HBD 2HBD H ? 0 ? ? - H2D H2D H ? 0 ? ? - FE FE FE ? 2+ 2+ 0 - CHA CHA C ? 0 ? ? - CHB CHB C ? 0 ? ? - CHC CHC C ? 0 ? ? - CHD CHD C ? 0 ? ? - NA "N A" N ? 0 ? ? - C1A C1A C ? 0 ? ? - C2A C2A C ? 0 ? ? - C3A C3A C ? 0 ? ? - C4A C4A C ? 0 ? ? - CMA CMA C ? 0 ? ? - CAA CAA C ? 0 ? ? - CBA CBA C ? 0 ? ? - CGA CGA C ? 0 ? ? - O1A O1A O ? 0 ? ? - O2A O2A O ? 0 ? ? - NB "N B" N ? 0 ? ? - C1B C1B C ? 0 ? ? - C2B C2B C ? 0 ? ? - C3B C3B C ? 0 ? ? - C4B C4B C ? 0 ? ? - CMB CMB C ? 0 ? ? - CAB CAB C ? 0 ? ? - CBB CBB C ? 0 ? ? - NC "N C" N ? 0 ? ? - C1C C1C C ? 0 ? ? - C2C C2C C ? 0 ? ? - C3C C3C C ? 0 ? ? - C4C C4C C ? 0 ? ? - CMC CMC C ? 0 ? ? - CAC CAC C ? 0 ? ? - CBC CBC C ? 0 ? ? - ND "N D" N ? 0 ? ? - C1D C1D C ? 0 ? ? - C2D C2D C ? 0 ? ? - C3D C3D C ? 0 ? ? - C4D C4D C ? 0 ? ? - CMD CMD C ? 0 ? ? - CAD CAD C ? 0 ? ? - CBD CBD C ? 0 ? ? - CGD CGD C ? 0 ? ? - O1D O1D O ? 0 ? ? - O2D O2D O ? 0 ? ? - HHA HHA H ? 0 ? ? - HHB HHB H ? 0 ? ? - HHC HHC H ? 0 ? ? - HHD HHD H ? 0 ? ? - 1HMA 1HMA H ? 0 ? ? - 2HMA 2HMA H ? 0 ? ? - 3HMA 3HMA H ? 0 ? ? - 1HAA 1HAA H ? 0 ? ? - 2HAA 2HAA H ? 0 ? ? - 1HBA 1HBA H ? 0 ? ? - 2HBA 2HBA H ? 0 ? ? - H2A H2A H ? 0 ? ? - 1HMB 1HMB H ? 0 ? ? - 2HMB 2HMB H ? 0 ? ? - 3HMB 3HMB H ? 0 ? ? - HAB HAB H ? 0 ? ? - 1HBB 1HBB H ? 0 ? ? - 2HBB 2HBB H ? 0 ? ? - 3HBB 3HBB H ? 0 ? ? - 1HMC 1HMC H ? 0 ? ? - 2HMC 2HMC H ? 0 ? ? - 3HMC 3HMC H ? 0 ? ? - HAC HAC H ? 0 ? ? - 1HBC 1HBC H ? 0 ? ? - 2HBC 2HBC H ? 0 ? ? - 3HBC 3HBC H ? 0 ? ? - 1HMD 1HMD H ? 0 ? ? - 2HMD 2HMD H ? 0 ? ? - 3HMD 3HMD H ? 0 ? ? - 1HAD 1HAD H ? 0 ? ? - 2HAD 2HAD H ? 0 ? ? - 1HBD 1HBD H ? 0 ? ? - 2HBD 2HBD H ? 0 ? ? - H2D H2D H ? 0 ? ? - - stop_ - - loop_ - _Bond_order - _Bond_atom_one_atom_name - _Bond_atom_two_atom_name - _PDB_bond_atom_one_atom_name - _PDB_bond_atom_two_atom_name - - SING FE NA ? ? - SING FE NB ? ? - SING FE NC ? ? - SING FE ND ? ? - DOUB CHA C1A ? ? - SING CHA C4D ? ? - SING CHA HHA ? ? - DOUB CHB C4A ? ? - SING CHB C1B ? ? - SING CHB HHB ? ? - DOUB CHC C4B ? ? - SING CHC C1C ? ? - SING CHC HHC ? ? - SING CHD C4C ? ? - DOUB CHD C1D ? ? - SING CHD HHD ? ? - SING NA C1A ? ? - SING NA C4A ? ? - SING C1A C2A ? ? - DOUB C2A C3A ? ? - SING C2A CAA ? ? - SING C3A C4A ? ? - SING C3A CMA ? ? - SING CMA 1HMA ? ? - SING CMA 2HMA ? ? - SING CMA 3HMA ? ? - SING CAA CBA ? ? - SING CAA 1HAA ? ? - SING CAA 2HAA ? ? - SING CBA CGA ? ? - SING CBA 1HBA ? ? - SING CBA 2HBA ? ? - DOUB CGA O1A ? ? - SING CGA O2A ? ? - SING O2A H2A ? ? - DOUB NB C1B ? ? - SING NB C4B ? ? - SING C1B C2B ? ? - DOUB C2B C3B ? ? - SING C2B CMB ? ? - SING C3B C4B ? ? - SING C3B CAB ? ? - SING CMB 1HMB ? ? - SING CMB 2HMB ? ? - SING CMB 3HMB ? ? - SING CAB CBB ? ? - SING CAB HAB ? ? - SING CBB 1HBB ? ? - SING CBB 2HBB ? ? - SING NC C1C ? ? - SING NC C4C ? ? - DOUB C1C C2C ? ? - SING C2C C3C ? ? - SING C2C CMC ? ? - DOUB C3C C4C ? ? - SING C3C CAC ? ? - SING CMC 1HMC ? ? - SING CMC 2HMC ? ? - SING CMC 3HMC ? ? - SING CAC CBC ? ? - SING CAC HAC ? ? - SING CBC 1HBC ? ? - SING CBC 2HBC ? ? - SING ND C1D ? ? - DOUB ND C4D ? ? - SING C1D C2D ? ? - DOUB C2D C3D ? ? - SING C2D CMD ? ? - SING C3D C4D ? ? - SING C3D CAD ? ? - SING CMD 1HMD ? ? - SING CMD 2HMD ? ? - SING CMD 3HMD ? ? - SING CAD CBD ? ? - SING CAD 1HAD ? ? - SING CAD 2HAD ? ? - SING CBD CGD ? ? - SING CBD 1HBD ? ? - SING CBD 2HBD ? ? - DOUB CGD O1D ? ? - SING CGD O2D ? ? - SING O2D H2D ? ? - SING FE NA ? ? - SING FE NB ? ? - SING FE NC ? ? - SING FE ND ? ? - DOUB CHA C1A ? ? - SING CHA C4D ? ? - SING CHA HHA ? ? - DOUB CHB C4A ? ? - SING CHB C1B ? ? - SING CHB HHB ? ? - DOUB CHC C4B ? ? - SING CHC C1C ? ? - SING CHC HHC ? ? - SING CHD C4C ? ? - DOUB CHD C1D ? ? - SING CHD HHD ? ? - SING NA C1A ? ? - SING NA C4A ? ? - SING C1A C2A ? ? - DOUB C2A C3A ? ? - SING C2A CAA ? ? - SING C3A C4A ? ? - SING C3A CMA ? ? - SING CMA 1HMA ? ? - SING CMA 2HMA ? ? - SING CMA 3HMA ? ? - SING CAA CBA ? ? - SING CAA 1HAA ? ? - SING CAA 2HAA ? ? - SING CBA CGA ? ? - SING CBA 1HBA ? ? - SING CBA 2HBA ? ? - DOUB CGA O1A ? ? - SING CGA O2A ? ? - SING O2A H2A ? ? - DOUB NB C1B ? ? - SING NB C4B ? ? - SING C1B C2B ? ? - DOUB C2B C3B ? ? - SING C2B CMB ? ? - SING C3B C4B ? ? - SING C3B CAB ? ? - SING CMB 1HMB ? ? - SING CMB 2HMB ? ? - SING CMB 3HMB ? ? - SING CAB CBB ? ? - SING CAB HAB ? ? - SING CBB 1HBB ? ? - SING CBB 2HBB ? ? - SING NC C1C ? ? - SING NC C4C ? ? - DOUB C1C C2C ? ? - SING C2C C3C ? ? - SING C2C CMC ? ? - DOUB C3C C4C ? ? - SING C3C CAC ? ? - SING CMC 1HMC ? ? - SING CMC 2HMC ? ? - SING CMC 3HMC ? ? - SING CAC CBC ? ? - SING CAC HAC ? ? - SING CBC 1HBC ? ? - SING CBC 2HBC ? ? - SING ND C1D ? ? - DOUB ND C4D ? ? - SING C1D C2D ? ? - DOUB C2D C3D ? ? - SING C2D CMD ? ? - SING C3D C4D ? ? - SING C3D CAD ? ? - SING CMD 1HMD ? ? - SING CMD 2HMD ? ? - SING CMD 3HMD ? ? - SING CAD CBD ? ? - SING CAD 1HAD ? ? - SING CAD 2HAD ? ? - SING CBD CGD ? ? - SING CBD 1HBD ? ? - SING CBD 2HBD ? ? - DOUB CGD O1D ? ? - SING CGD O2D ? ? - SING O2D H2D ? ? - - stop_ - -save_ - - -save_crosslink_bonds - _Saveframe_category crosslink_bonds - - - loop_ - _Bond_order - _Bond_type - _Atom_one_mol_system_component_name - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_atom_name - _Atom_two_mol_system_component_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_atom_name - - single thioether "cytochrome c" 12 CYS SG heme ? HEC_red CAB - single thioether "cytochrome c" 15 CYS SG heme ? HEC_red CAC - single "metal coordination" "cytochrome c" 16 HIS NE heme ? HEC_red FE - single "metal coordination" "cytochrome c" 61 MET SD heme ? HEC_red FE - - stop_ - -save_ - - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $cytc "Pseudomonas aeruginosa" 287 Eubacteria . Pseudomonas aeruginosa - - stop_ - -save_ - - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_type - _Vector_name - - $cytc "recombinant technology" "E. coli" Escherichia coli ? plasmid pKK223-3 - - stop_ - -save_ - - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $cytc 1 mM [U-15N] - "potassium phosphate" 20 mM ? - "sodium hydrosulfite" 100 mM ? - - stop_ - -save_ - - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 600 - -save_ - - -save_NMR_experiment_list - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -1H15N HSQC -; - -save_ - - -save_1H15N_HSQC - _Saveframe_category NMR_applied_experiment - - _Experiment_name "1H15N HSQC" - _Sample_label $sample_1 - -save_ - - -save_Cond_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 6.0 0.2 pH - temperature 296 2 K - - stop_ - -save_ - - -save_Ref_1 - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 "methyl protons" ppm 0 external direct ? ? ? 1.0 - DSS N 15 "methyl protons" ppm 0 external indirect ? ? ? 0.101329118 - - stop_ - -save_ - - -save_shift_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $Cond_1 - _Chem_shift_reference_set_label $Ref_1 - _Mol_system_component_name "cytochrome c" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 2 ASP H H 9.46 0.02 1 - 3 4 GLU H H 8.23 0.02 1 - 4 4 GLU N N 115.85 0.05 1 - 5 5 VAL H H 7.05 0.02 1 - 6 5 VAL N N 119.80 0.05 1 - 7 6 LEU H H 7.58 0.02 1 - 8 6 LEU N N 120.14 0.05 1 - 9 7 PHE H H 8.43 0.02 1 - 10 7 PHE N N 118.88 0.05 1 - 11 8 LYS H H 6.94 0.02 1 - 12 8 LYS N N 113.77 0.05 1 - 13 9 ASN H H 8.85 0.02 1 - 14 9 ASN N N 118.88 0.05 1 - 15 10 LYS H H 9.03 0.02 1 - 16 10 LYS N N 115.43 0.05 1 - 17 11 GLY H H 7.94 0.02 1 - 18 11 GLY N N 105.51 0.05 1 - 19 12 CYS H H 8.53 0.02 1 - 20 12 CYS N N 120.48 0.05 1 - 21 13 VAL H H 6.64 0.02 1 - 22 13 VAL N N 113.38 0.05 1 - 23 14 ALA H H 7.38 0.02 1 - 24 14 ALA N N 121.94 0.05 1 - 25 15 CYS H H 6.94 0.02 1 - 26 15 CYS N N 110.09 0.05 1 - 27 16 HIS H H 6.81 0.02 1 - 28 16 HIS N N 117.56 0.05 1 - 29 17 ALA H H 7.74 0.02 1 - 30 17 ALA N N 120.02 0.05 1 - 31 18 ILE H H 8.37 0.02 1 - 32 18 ILE N N 117.40 0.05 1 - 33 19 ASP H H 8.05 0.02 1 - 34 19 ASP N N 111.42 0.05 1 - 35 20 THR H H 6.51 0.02 1 - 36 20 THR N N 111.11 0.05 1 - 37 21 LYS H H 8.48 0.02 1 - 38 21 LYS N N 126.49 0.05 1 - 39 22 MET H H 7.36 0.02 1 - 40 22 MET N N 129.23 0.05 1 - 41 23 VAL H H 6.97 0.02 1 - 42 23 VAL N N 123.09 0.05 1 - 43 24 GLY H H 6.69 0.02 1 - 45 26 ALA H H 8.53 0.02 1 - 46 26 ALA N N 123.09 0.05 1 - 47 27 TYR H H 7.64 0.02 1 - 48 27 TYR N N 122.73 0.05 1 - 49 28 LYS H H 8.93 0.02 1 - 50 28 LYS N N 117.21 0.05 1 - 51 29 ASP H H 6.80 0.02 1 - 52 29 ASP N N 119.45 0.05 1 - 53 30 VAL H H 7.63 0.02 1 - 54 30 VAL N N 122.53 0.05 1 - 55 31 ALA H H 8.66 0.02 1 - 56 31 ALA N N 120.79 0.05 1 - 57 32 ALA H H 7.63 0.02 1 - 58 32 ALA N N 117.42 0.05 1 - 59 33 LYS H H 7.87 0.02 1 - 60 33 LYS N N 118.41 0.05 1 - 61 34 PHE H H 7.72 0.02 1 - 62 34 PHE N N 113.64 0.05 1 - 63 35 ALA H H 7.84 0.02 1 - 64 35 ALA N N 123.31 0.05 1 - 65 36 GLY H H 8.95 0.02 1 - 66 36 GLY N N 110.36 0.05 1 - 67 37 GLN H H 7.92 0.02 1 - 68 37 GLN N N 122.57 0.05 1 - 69 38 ALA H H 9.00 0.02 1 - 70 38 ALA N N 130.76 0.05 1 - 71 39 GLY H H 9.16 0.02 1 - 72 39 GLY N N 110.11 0.05 1 - 73 40 ALA H H 7.71 0.02 1 - 74 40 ALA N N 122.57 0.05 1 - 75 41 GLU H H 8.88 0.02 1 - 76 41 GLU N N 117.61 0.05 1 - 77 42 ALA H H 7.89 0.02 1 - 78 42 ALA N N 120.56 0.05 1 - 79 43 GLU H H 7.83 0.02 1 - 80 43 GLU N N 119.44 0.05 1 - 81 44 LEU H H 8.71 0.02 1 - 82 44 LEU N N 117.29 0.05 1 - 83 45 ALA H H 8.37 0.02 1 - 84 45 ALA N N 120.83 0.05 1 - 85 46 GLN H H 7.46 0.02 1 - 86 46 GLN N N 115.51 0.05 1 - 87 47 ARG H H 7.74 0.02 1 - 88 47 ARG N N 119.46 0.05 1 - 89 48 ILE H H 8.22 0.02 1 - 90 48 ILE N N 118.50 0.05 1 - 91 49 LYS H H 7.18 0.02 1 - 92 49 LYS N N 115.98 0.05 1 - 93 50 ASN H H 8.14 0.02 1 - 94 50 ASN N N 111.28 0.05 1 - 95 51 GLY H H 7.46 0.02 1 - 96 51 GLY N N 110.69 0.05 1 - 97 52 SER H H 7.21 0.02 1 - 98 52 SER N N 108.49 0.05 1 - 99 53 GLN H H 7.97 0.02 1 - 100 53 GLN N N 125.25 0.05 1 - 101 54 GLY H H 8.41 0.02 1 - 102 54 GLY N N 110.70 0.05 1 - 103 55 VAL H H 10.46 0.02 1 - 104 55 VAL N N 127.90 0.05 1 - 105 56 TRP H H 10.77 0.02 1 - 106 56 TRP N N 121.42 0.05 1 - 107 57 GLY H H 7.99 0.02 1 - 109 59 ILE H H 7.51 0.02 1 - 111 61 MET H H 8.80 0.02 1 - 113 64 ASN H H 6.95 0.02 1 - 114 64 ASN N N 117.35 0.05 1 - 115 65 ALA H H 8.82 0.02 1 - 116 65 ALA N N 127.68 0.05 1 - 117 66 VAL H H 7.82 0.02 1 - 118 66 VAL N N 113.26 0.05 1 - 119 67 SER H H 8.98 0.02 1 - 120 67 SER N N 120.95 0.05 1 - 121 68 ASP H H 9.27 0.02 1 - 122 68 ASP N N 118.67 0.05 1 - 123 69 ASP H H 8.47 0.02 1 - 124 69 ASP N N 118.69 0.05 1 - 125 70 GLU H H 7.94 0.02 1 - 126 70 GLU N N 119.94 0.05 1 - 127 71 ALA H H 8.87 0.02 1 - 128 71 ALA N N 121.16 0.05 1 - 129 72 GLN H H 8.16 0.02 1 - 130 72 GLN N N 117.31 0.05 1 - 131 73 THR H H 8.29 0.02 1 - 132 73 THR N N 117.81 0.05 1 - 133 74 LEU H H 8.64 0.02 1 - 134 74 LEU N N 122.04 0.05 1 - 135 75 ALA H H 8.87 0.02 1 - 136 75 ALA N N 122.71 0.05 1 - 137 76 LYS H H 8.34 0.02 1 - 138 76 LYS N N 116.19 0.05 1 - 139 77 TRP H H 7.88 0.02 1 - 140 77 TRP N N 120.54 0.05 1 - 141 78 VAL H H 9.23 0.02 1 - 142 78 VAL N N 123.83 0.05 1 - 143 79 LEU H H 7.80 0.02 1 - 144 79 LEU N N 114.39 0.05 1 - 145 80 SER H H 7.51 0.02 1 - 146 80 SER N N 113.23 0.05 1 - 147 81 GLN H H 7.21 0.02 1 - 148 81 GLN N N 120.81 0.05 1 - 149 82 LYS H H 7.49 0.02 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr10135.str.corr b/train_model/shifts/bmr10135.str.corr deleted file mode 100644 index 2524e8f..0000000 --- a/train_model/shifts/bmr10135.str.corr +++ /dev/null @@ -1,922 +0,0 @@ -data_10135 - -#Corrected using PDB structure: 1YNRB -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -# 53 V H 10.42 7.76 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A N/A N/A N/A -0.36 0.04 -# -#bmr10135.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr10135.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A -0.36 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A N/A N/A N/A +/-0.51 +/-0.09 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A N/A N/A N/A 0.809 0.478 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A N/A N/A N/A 2.184 0.366 -# - - - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -1H and 15N assignment of reduced Hydrogenobacter thermophilus cytochrome c552 -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Takayama Shin-ichi J. . - 2 Takahashi Yo-ta . . - 3 Mikami Shin-ichi . . - 4 Irie Kiyofumi . . - 5 Kawano Shin . . - 6 Yamamoto Yasuhiko . . - 7 Hemmi Hikaru . . - 8 Kitahara Ryo . . - 9 Yokoyama Shigeyuki . . - 10 Akasaka Kazuyuki . . - - stop_ - - _BMRB_accession_number 10135 - _BMRB_flat_file_name bmr10135.str - _Entry_type new - _Submission_date 2007-04-15 - _Accession_date 2007-04-16 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - "1H chemical shifts" 75 - "15N chemical shifts" 75 - - stop_ - - loop_ - _Related_BMRB_accession_number - _Relationship - - 4578 "1H, 13C and 15N assignment of F7A/V13M/F34Y/E43Y/V78I variant of homologous protein, Pseudomonas aeruginosa cytochrome c-551" - 5086 "1H assignment of reduced periplasmic Hydrogenobacter thermophilus cytochrome c-552" - 5087 "1H assignment of oxidized periplasmic Hydrogenobacter thermophilus cytochrome c-552" - 5088 "1H assignment of reduced cytosolic Hydrogenobacter thermophilus cytochrome c-552" - 5089 "1H assignment of oxidized cytosolic Hydrogenobacter thermophilus cytochrome c-552" - 6033 "1H and 15N assignment of C10A/C13A variant of Hydrogenobacter thermophilus cytochrome c-552" - 10134 "1H and 15N assignment of oxidized form of Hydrogenobacter thermophilus cytochrome c-552" - - stop_ - -save_ - - -save_citation_1 - _Saveframe_category entry_citation - - _Citation_title -; -Local conformational transition of Hydrogenobacter thermophilus cytochrome c552 -relevant to its redox potential. -; - _Citation_status published - _Citation_type journal - _PubMed_ID 17658890 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Takayama Shin-ichi J. . - 2 Takahashi Yo-ta . . - 3 Mikami Shin-ichi . . - 4 Irie Kiyofumi . . - 5 Kawano Shin . . - 6 Yamamoto Yasuhiko . . - 7 Hemmi Hikaru . . - 8 Kitahara Ryo . . - 9 Yokoyama Shigeyuki . . - 10 Akasaka Kazuyuki . . - - stop_ - - _Journal_abbreviation Biochemistry - _Journal_volume 46 - _Journal_issue 32 - _Page_first 9215 - _Page_last 9224 - _Year 2007 - - loop_ - _Keyword - - "Cytochrome c" - "High-pressure NMR" - "Paramagnetic NMR" - "Hydrogen bond" - "Redox potential" - - stop_ - -save_ - - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name "cytochrome c552" - _Abbreviation_common "cytochrome c552" - - loop_ - _Mol_system_component_name - _Mol_label - - "cytochrome c" $cytc - "reduced heme" $entity_HEC_red - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state "all other bound" - -save_ - - -save_cytc - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "cytochrome c552" - _Name_variant "cytochrome c-552" - _Abbreviation_common "cytochrome c-552" - _Mol_thiol_state "all other bound" - _Residue_count 80 - _Mol_residue_sequence -; -NEQLAKQKGCMACHDLKAKK -VGPAYADVAKKYAGRKDAVD -YLAGKIKKGGSGVWGSVPMP -PQNVTDAEAKQLAQWILSIK -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 ASN 2 GLU 3 GLN 4 LEU 5 ALA - 6 LYS 7 GLN 8 LYS 9 GLY 10 CYS - 11 MET 12 ALA 13 CYS 14 HIS 15 ASP - 16 LEU 17 LYS 18 ALA 19 LYS 20 LYS - 21 VAL 22 GLY 23 PRO 24 ALA 25 TYR - 26 ALA 27 ASP 28 VAL 29 ALA 30 LYS - 31 LYS 32 TYR 33 ALA 34 GLY 35 ARG - 36 LYS 37 ASP 38 ALA 39 VAL 40 ASP - 41 TYR 42 LEU 43 ALA 44 GLY 45 LYS - 46 ILE 47 LYS 48 LYS 49 GLY 50 GLY - 51 SER 52 GLY 53 VAL 54 TRP 55 GLY - 56 SER 57 VAL 58 PRO 59 MET 60 PRO - 61 PRO 62 GLN 63 ASN 64 VAL 65 THR - 66 ASP 67 ALA 68 GLU 69 ALA 70 LYS - 71 GLN 72 LEU 73 ALA 74 GLN 75 TRP - 76 ILE 77 LEU 78 SER 79 ILE 80 LYS - - stop_ - -save_ - - -save_HEC_red - _Saveframe_category ligand - - _Mol_type fragment - _Name_common "PROTOPORPHYRIN IX CONTAINING FE" - _Abbreviation_common "PROTOPORPHYRIN IX CONTAINING FE" - _BMRB_code HEC_red - _PDB_code HEC - _Mol_empirical_formula "C34 H32 N4 O4 FE1" - _Mol_charge 0 - _Mol_paramagnetic no - _Mol_aromatic yes - _Details "reduced heme c" - - loop_ - _Atom_name - _PDB_atom_name - _Atom_type - _Atom_chirality - _Atom_charge - _Atom_oxidation_number - _Atom_unpaired_electrons - - FE FE FE ? 2+ 2+ 0 - CHA CHA C ? 0 ? ? - CHB CHB C ? 0 ? ? - CHC CHC C ? 0 ? ? - CHD CHD C ? 0 ? ? - NA "N A" N ? 0 ? ? - C1A C1A C ? 0 ? ? - C2A C2A C ? 0 ? ? - C3A C3A C ? 0 ? ? - C4A C4A C ? 0 ? ? - CMA CMA C ? 0 ? ? - CAA CAA C ? 0 ? ? - CBA CBA C ? 0 ? ? - CGA CGA C ? 0 ? ? - O1A O1A O ? 0 ? ? - O2A O2A O ? 0 ? ? - NB "N B" N ? 0 ? ? - C1B C1B C ? 0 ? ? - C2B C2B C ? 0 ? ? - C3B C3B C ? 0 ? ? - C4B C4B C ? 0 ? ? - CMB CMB C ? 0 ? ? - CAB CAB C ? 0 ? ? - CBB CBB C ? 0 ? ? - NC "N C" N ? 0 ? ? - C1C C1C C ? 0 ? ? - C2C C2C C ? 0 ? ? - C3C C3C C ? 0 ? ? - C4C C4C C ? 0 ? ? - CMC CMC C ? 0 ? ? - CAC CAC C ? 0 ? ? - CBC CBC C ? 0 ? ? - ND "N D" N ? 0 ? ? - C1D C1D C ? 0 ? ? - C2D C2D C ? 0 ? ? - C3D C3D C ? 0 ? ? - C4D C4D C ? 0 ? ? - CMD CMD C ? 0 ? ? - CAD CAD C ? 0 ? ? - CBD CBD C ? 0 ? ? - CGD CGD C ? 0 ? ? - O1D O1D O ? 0 ? ? - O2D O2D O ? 0 ? ? - HHA HHA H ? 0 ? ? - HHB HHB H ? 0 ? ? - HHC HHC H ? 0 ? ? - HHD HHD H ? 0 ? ? - 1HMA 1HMA H ? 0 ? ? - 2HMA 2HMA H ? 0 ? ? - 3HMA 3HMA H ? 0 ? ? - 1HAA 1HAA H ? 0 ? ? - 2HAA 2HAA H ? 0 ? ? - 1HBA 1HBA H ? 0 ? ? - 2HBA 2HBA H ? 0 ? ? - H2A H2A H ? 0 ? ? - 1HMB 1HMB H ? 0 ? ? - 2HMB 2HMB H ? 0 ? ? - 3HMB 3HMB H ? 0 ? ? - HAB HAB H ? 0 ? ? - 1HBB 1HBB H ? 0 ? ? - 2HBB 2HBB H ? 0 ? ? - 3HBB 3HBB H ? 0 ? ? - 1HMC 1HMC H ? 0 ? ? - 2HMC 2HMC H ? 0 ? ? - 3HMC 3HMC H ? 0 ? ? - HAC HAC H ? 0 ? ? - 1HBC 1HBC H ? 0 ? ? - 2HBC 2HBC H ? 0 ? ? - 3HBC 3HBC H ? 0 ? ? - 1HMD 1HMD H ? 0 ? ? - 2HMD 2HMD H ? 0 ? ? - 3HMD 3HMD H ? 0 ? ? - 1HAD 1HAD H ? 0 ? ? - 2HAD 2HAD H ? 0 ? ? - 1HBD 1HBD H ? 0 ? ? - 2HBD 2HBD H ? 0 ? ? - H2D H2D H ? 0 ? ? - FE FE FE ? 2+ 2+ 0 - CHA CHA C ? 0 ? ? - CHB CHB C ? 0 ? ? - CHC CHC C ? 0 ? ? - CHD CHD C ? 0 ? ? - NA "N A" N ? 0 ? ? - C1A C1A C ? 0 ? ? - C2A C2A C ? 0 ? ? - C3A C3A C ? 0 ? ? - C4A C4A C ? 0 ? ? - CMA CMA C ? 0 ? ? - CAA CAA C ? 0 ? ? - CBA CBA C ? 0 ? ? - CGA CGA C ? 0 ? ? - O1A O1A O ? 0 ? ? - O2A O2A O ? 0 ? ? - NB "N B" N ? 0 ? ? - C1B C1B C ? 0 ? ? - C2B C2B C ? 0 ? ? - C3B C3B C ? 0 ? ? - C4B C4B C ? 0 ? ? - CMB CMB C ? 0 ? ? - CAB CAB C ? 0 ? ? - CBB CBB C ? 0 ? ? - NC "N C" N ? 0 ? ? - C1C C1C C ? 0 ? ? - C2C C2C C ? 0 ? ? - C3C C3C C ? 0 ? ? - C4C C4C C ? 0 ? ? - CMC CMC C ? 0 ? ? - CAC CAC C ? 0 ? ? - CBC CBC C ? 0 ? ? - ND "N D" N ? 0 ? ? - C1D C1D C ? 0 ? ? - C2D C2D C ? 0 ? ? - C3D C3D C ? 0 ? ? - C4D C4D C ? 0 ? ? - CMD CMD C ? 0 ? ? - CAD CAD C ? 0 ? ? - CBD CBD C ? 0 ? ? - CGD CGD C ? 0 ? ? - O1D O1D O ? 0 ? ? - O2D O2D O ? 0 ? ? - HHA HHA H ? 0 ? ? - HHB HHB H ? 0 ? ? - HHC HHC H ? 0 ? ? - HHD HHD H ? 0 ? ? - 1HMA 1HMA H ? 0 ? ? - 2HMA 2HMA H ? 0 ? ? - 3HMA 3HMA H ? 0 ? ? - 1HAA 1HAA H ? 0 ? ? - 2HAA 2HAA H ? 0 ? ? - 1HBA 1HBA H ? 0 ? ? - 2HBA 2HBA H ? 0 ? ? - H2A H2A H ? 0 ? ? - 1HMB 1HMB H ? 0 ? ? - 2HMB 2HMB H ? 0 ? ? - 3HMB 3HMB H ? 0 ? ? - HAB HAB H ? 0 ? ? - 1HBB 1HBB H ? 0 ? ? - 2HBB 2HBB H ? 0 ? ? - 3HBB 3HBB H ? 0 ? ? - 1HMC 1HMC H ? 0 ? ? - 2HMC 2HMC H ? 0 ? ? - 3HMC 3HMC H ? 0 ? ? - HAC HAC H ? 0 ? ? - 1HBC 1HBC H ? 0 ? ? - 2HBC 2HBC H ? 0 ? ? - 3HBC 3HBC H ? 0 ? ? - 1HMD 1HMD H ? 0 ? ? - 2HMD 2HMD H ? 0 ? ? - 3HMD 3HMD H ? 0 ? ? - 1HAD 1HAD H ? 0 ? ? - 2HAD 2HAD H ? 0 ? ? - 1HBD 1HBD H ? 0 ? ? - 2HBD 2HBD H ? 0 ? ? - H2D H2D H ? 0 ? ? - - stop_ - - loop_ - _Bond_order - _Bond_atom_one_atom_name - _Bond_atom_two_atom_name - _PDB_bond_atom_one_atom_name - _PDB_bond_atom_two_atom_name - - SING FE NA ? ? - SING FE NB ? ? - SING FE NC ? ? - SING FE ND ? ? - DOUB CHA C1A ? ? - SING CHA C4D ? ? - SING CHA HHA ? ? - DOUB CHB C4A ? ? - SING CHB C1B ? ? - SING CHB HHB ? ? - DOUB CHC C4B ? ? - SING CHC C1C ? ? - SING CHC HHC ? ? - SING CHD C4C ? ? - DOUB CHD C1D ? ? - SING CHD HHD ? ? - SING NA C1A ? ? - SING NA C4A ? ? - SING C1A C2A ? ? - DOUB C2A C3A ? ? - SING C2A CAA ? ? - SING C3A C4A ? ? - SING C3A CMA ? ? - SING CMA 1HMA ? ? - SING CMA 2HMA ? ? - SING CMA 3HMA ? ? - SING CAA CBA ? ? - SING CAA 1HAA ? ? - SING CAA 2HAA ? ? - SING CBA CGA ? ? - SING CBA 1HBA ? ? - SING CBA 2HBA ? ? - DOUB CGA O1A ? ? - SING CGA O2A ? ? - SING O2A H2A ? ? - DOUB NB C1B ? ? - SING NB C4B ? ? - SING C1B C2B ? ? - DOUB C2B C3B ? ? - SING C2B CMB ? ? - SING C3B C4B ? ? - SING C3B CAB ? ? - SING CMB 1HMB ? ? - SING CMB 2HMB ? ? - SING CMB 3HMB ? ? - SING CAB CBB ? ? - SING CAB HAB ? ? - SING CBB 1HBB ? ? - SING CBB 2HBB ? ? - SING NC C1C ? ? - SING NC C4C ? ? - DOUB C1C C2C ? ? - SING C2C C3C ? ? - SING C2C CMC ? ? - DOUB C3C C4C ? ? - SING C3C CAC ? ? - SING CMC 1HMC ? ? - SING CMC 2HMC ? ? - SING CMC 3HMC ? ? - SING CAC CBC ? ? - SING CAC HAC ? ? - SING CBC 1HBC ? ? - SING CBC 2HBC ? ? - SING ND C1D ? ? - DOUB ND C4D ? ? - SING C1D C2D ? ? - DOUB C2D C3D ? ? - SING C2D CMD ? ? - SING C3D C4D ? ? - SING C3D CAD ? ? - SING CMD 1HMD ? ? - SING CMD 2HMD ? ? - SING CMD 3HMD ? ? - SING CAD CBD ? ? - SING CAD 1HAD ? ? - SING CAD 2HAD ? ? - SING CBD CGD ? ? - SING CBD 1HBD ? ? - SING CBD 2HBD ? ? - DOUB CGD O1D ? ? - SING CGD O2D ? ? - SING O2D H2D ? ? - SING FE NA ? ? - SING FE NB ? ? - SING FE NC ? ? - SING FE ND ? ? - DOUB CHA C1A ? ? - SING CHA C4D ? ? - SING CHA HHA ? ? - DOUB CHB C4A ? ? - SING CHB C1B ? ? - SING CHB HHB ? ? - DOUB CHC C4B ? ? - SING CHC C1C ? ? - SING CHC HHC ? ? - SING CHD C4C ? ? - DOUB CHD C1D ? ? - SING CHD HHD ? ? - SING NA C1A ? ? - SING NA C4A ? ? - SING C1A C2A ? ? - DOUB C2A C3A ? ? - SING C2A CAA ? ? - SING C3A C4A ? ? - SING C3A CMA ? ? - SING CMA 1HMA ? ? - SING CMA 2HMA ? ? - SING CMA 3HMA ? ? - SING CAA CBA ? ? - SING CAA 1HAA ? ? - SING CAA 2HAA ? ? - SING CBA CGA ? ? - SING CBA 1HBA ? ? - SING CBA 2HBA ? ? - DOUB CGA O1A ? ? - SING CGA O2A ? ? - SING O2A H2A ? ? - DOUB NB C1B ? ? - SING NB C4B ? ? - SING C1B C2B ? ? - DOUB C2B C3B ? ? - SING C2B CMB ? ? - SING C3B C4B ? ? - SING C3B CAB ? ? - SING CMB 1HMB ? ? - SING CMB 2HMB ? ? - SING CMB 3HMB ? ? - SING CAB CBB ? ? - SING CAB HAB ? ? - SING CBB 1HBB ? ? - SING CBB 2HBB ? ? - SING NC C1C ? ? - SING NC C4C ? ? - DOUB C1C C2C ? ? - SING C2C C3C ? ? - SING C2C CMC ? ? - DOUB C3C C4C ? ? - SING C3C CAC ? ? - SING CMC 1HMC ? ? - SING CMC 2HMC ? ? - SING CMC 3HMC ? ? - SING CAC CBC ? ? - SING CAC HAC ? ? - SING CBC 1HBC ? ? - SING CBC 2HBC ? ? - SING ND C1D ? ? - DOUB ND C4D ? ? - SING C1D C2D ? ? - DOUB C2D C3D ? ? - SING C2D CMD ? ? - SING C3D C4D ? ? - SING C3D CAD ? ? - SING CMD 1HMD ? ? - SING CMD 2HMD ? ? - SING CMD 3HMD ? ? - SING CAD CBD ? ? - SING CAD 1HAD ? ? - SING CAD 2HAD ? ? - SING CBD CGD ? ? - SING CBD 1HBD ? ? - SING CBD 2HBD ? ? - DOUB CGD O1D ? ? - SING CGD O2D ? ? - SING O2D H2D ? ? - - stop_ - -save_ - - -save_crosslink_bonds - _Saveframe_category crosslink_bonds - - - loop_ - _Bond_order - _Bond_type - _Atom_one_mol_system_component_name - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_atom_name - _Atom_two_mol_system_component_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_atom_name - - single thioether "cytochrome c" 10 CYS SG "reduced heme" ? HEC_red CAB - single thioether "cytochrome c" 13 CYS SG "reduced heme" ? HEC_red CAC - single "metal coordination" "cytochrome c" 14 HIS NE "reduced heme" ? HEC_red FE - single "metal coordination" "cytochrome c" 59 MET SD "reduced heme" ? HEC_red FE - - stop_ - -save_ - - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $cytc "Hydrogenobacter thermophilus" 940 Eubacteria . Hydrogenobacter thermophilus - - stop_ - -save_ - - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_type - _Vector_name - - $cytc "recombinant technology" "E. coli" Escherichia coli ? plasmid pKK223-3 - - stop_ - -save_ - - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $cytc 1 mM [U-15N] - "potassium phosphate" 20 mM ? - "sodium hydrosulfite" 100 mM ? - - stop_ - -save_ - - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 600 - -save_ - - -save_NMR_experiment_list - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -1H15N HSQC -; - -save_ - - -save_1H15N_HSQC - _Saveframe_category NMR_applied_experiment - - _Experiment_name "1H15N HSQC" - _Sample_label $sample_1 - -save_ - - -save_Cond_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 6.0 0.2 pH - temperature 296 2 K - - stop_ - -save_ - - -save_Ref_1 - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 "methyl protons" ppm 0 external direct ? ? ? 1.0 - DSS N 15 "methyl protons" ppm 0 external indirect ? ? ? 0.101329118 - - stop_ - -save_ - - -save_shift_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $Cond_1 - _Chem_shift_reference_set_label $Ref_1 - _Mol_system_component_name "cytochrome c" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 2 GLU H H 7.71 0.02 1 - 2 2 GLU N N 118.68 0.05 1 - 3 3 GLN H H 7.81 0.02 1 - 4 3 GLN N N 118.03 0.05 1 - 5 4 LEU H H 7.81 0.02 1 - 6 4 LEU N N 123.16 0.05 1 - 7 5 ALA H H 7.89 0.02 1 - 8 5 ALA N N 121.07 0.05 1 - 9 6 LYS H H 8.14 0.02 1 - 10 6 LYS N N 116.87 0.05 1 - 11 7 GLN H H 8.51 0.02 1 - 12 7 GLN N N 121.75 0.05 1 - 13 8 LYS H H 8.47 0.02 1 - 14 8 LYS N N 114.73 0.05 1 - 15 9 GLY H H 7.92 0.02 1 - 16 9 GLY N N 107.05 0.05 1 - 17 10 CYS H H 8.92 0.02 1 - 18 10 CYS N N 119.85 0.05 1 - 19 11 MET H H 7.95 0.02 1 - 20 11 MET N N 111.53 0.05 1 - 21 12 ALA H H 7.63 0.02 1 - 22 12 ALA N N 121.11 0.05 1 - 23 13 CYS H H 6.54 0.02 1 - 24 13 CYS N N 110.41 0.05 1 - 25 14 HIS H H 6.73 0.02 1 - 26 14 HIS N N 120.08 0.05 1 - 27 15 ASP H H 7.59 0.02 1 - 28 15 ASP N N 119.11 0.05 1 - 29 16 LEU H H 8.28 0.02 1 - 30 16 LEU N N 120.15 0.05 1 - 31 17 LYS H H 8.22 0.02 1 - 32 17 LYS N N 124.59 0.05 1 - 33 18 ALA H H 8.14 0.02 1 - 34 18 ALA N N 124.13 0.05 1 - 35 19 LYS H H 8.38 0.02 1 - 36 19 LYS N N 122.49 0.05 1 - 37 20 LYS H H 7.47 0.02 1 - 38 20 LYS N N 130.71 0.05 1 - 39 21 VAL H H 7.13 0.02 1 - 40 21 VAL N N 122.57 0.05 1 - 41 22 GLY H H 6.58 0.02 1 - 43 24 ALA H H 8.36 0.02 1 - 44 24 ALA N N 123.19 0.05 1 - 45 25 TYR H H 7.76 0.02 1 - 46 25 TYR N N 122.67 0.05 1 - 47 26 ALA H H 8.77 0.02 1 - 48 26 ALA N N 119.38 0.05 1 - 49 27 ASP H H 6.79 0.02 1 - 50 27 ASP N N 117.29 0.05 1 - 51 28 VAL H H 7.63 0.02 1 - 52 28 VAL N N 124.43 0.05 1 - 53 29 ALA H H 8.42 0.02 1 - 54 29 ALA N N 121.11 0.05 1 - 55 30 LYS H H 7.37 0.02 1 - 56 30 LYS N N 115.10 0.05 1 - 57 31 LYS H H 7.97 0.02 1 - 58 31 LYS N N 117.28 0.05 1 - 59 32 TYR H H 7.49 0.02 1 - 60 32 TYR N N 112.98 0.05 1 - 61 33 ALA H H 7.47 0.02 1 - 62 33 ALA N N 123.57 0.05 1 - 63 34 GLY H H 8.80 0.02 1 - 64 34 GLY N N 108.72 0.05 1 - 65 35 ARG H H 7.87 0.02 1 - 66 35 ARG N N 121.93 0.05 1 - 67 36 LYS H H 9.25 0.02 1 - 68 36 LYS N N 129.64 0.05 1 - 69 37 ASP H H 8.78 0.02 1 - 70 37 ASP N N 117.94 0.05 1 - 71 38 ALA H H 7.45 0.02 1 - 72 38 ALA N N 121.14 0.05 1 - 73 39 VAL H H 8.45 0.02 1 - 74 39 VAL N N 116.67 0.05 1 - 75 40 ASP H H 7.73 0.02 1 - 76 40 ASP N N 119.36 0.05 1 - 77 41 TYR H H 8.52 0.02 1 - 78 41 TYR N N 121.10 0.05 1 - 79 42 LEU H H 8.83 0.02 1 - 80 42 LEU N N 120.30 0.05 1 - 81 43 ALA H H 8.79 0.02 1 - 82 43 ALA N N 121.09 0.05 1 - 83 44 GLY H H 7.36 0.02 1 - 84 44 GLY N N 102.90 0.05 1 - 85 45 LYS H H 7.14 0.02 1 - 86 45 LYS N N 121.09 0.05 1 - 87 46 ILE H H 7.98 0.02 1 - 88 46 ILE N N 120.07 0.05 1 - 89 47 LYS H H 6.79 0.02 1 - 90 47 LYS N N 113.59 0.05 1 - 91 48 LYS H H 7.88 0.02 1 - 92 48 LYS N N 114.22 0.05 1 - 93 49 GLY H H 7.00 0.02 1 - 94 49 GLY N N 108.25 0.05 1 - 95 50 GLY H H 7.44 0.02 1 - 96 50 GLY N N 103.98 0.05 1 - 97 51 SER H H 8.07 0.02 1 - 98 51 SER N N 110.99 0.05 1 - 99 52 GLY H H 8.05 0.02 1 - 100 52 GLY N N 107.01 0.05 1 - 101 53 VAL H H 10.38 0.02 1 - 102 53 VAL N N 127.54 0.05 1 - 103 54 TRP H H 10.56 0.02 1 - 104 54 TRP N N 122.61 0.05 1 - 105 55 GLY H H 8.08 0.02 1 - 106 55 GLY N N 109.78 0.05 1 - 107 56 SER H H 8.88 0.02 1 - 108 56 SER N N 113.06 0.05 1 - 109 57 VAL H H 7.78 0.02 1 - 111 59 MET H H 8.56 0.02 1 - 113 62 GLN H H 7.28 0.02 1 - 114 62 GLN N N 119.30 0.05 1 - 115 63 ASN H H 8.97 0.02 1 - 116 63 ASN N N 123.26 0.05 1 - 117 64 VAL H H 7.45 0.02 1 - 118 64 VAL N N 113.94 0.05 1 - 119 65 THR H H 9.19 0.02 1 - 120 65 THR N N 114.20 0.05 1 - 121 66 ASP H H 8.93 0.02 1 - 122 66 ASP N N 121.45 0.05 1 - 123 67 ALA H H 8.41 0.02 1 - 124 67 ALA N N 121.50 0.05 1 - 125 68 GLU H H 7.94 0.02 1 - 126 68 GLU N N 120.30 0.05 1 - 127 69 ALA H H 8.89 0.02 1 - 128 69 ALA N N 121.77 0.05 1 - 129 70 LYS H H 8.01 0.02 1 - 130 70 LYS N N 113.14 0.05 1 - 131 71 GLN H H 8.09 0.02 1 - 132 71 GLN N N 120.15 0.05 1 - 133 72 LEU H H 8.96 0.02 1 - 134 72 LEU N N 120.91 0.05 1 - 135 73 ALA H H 8.61 0.02 1 - 136 73 ALA N N 122.04 0.05 1 - 137 74 GLN H H 8.49 0.02 1 - 138 74 GLN N N 115.01 0.05 1 - 139 75 TRP H H 8.13 0.02 1 - 140 75 TRP N N 120.64 0.05 1 - 141 76 ILE H H 8.79 0.02 1 - 142 76 ILE N N 123.81 0.05 1 - 143 77 LEU H H 7.71 0.02 1 - 144 77 LEU N N 113.95 0.05 1 - 145 78 SER H H 7.79 0.02 1 - 146 78 SER N N 115.70 0.05 1 - 147 79 ILE H H 7.23 0.02 1 - 148 79 ILE N N 125.67 0.05 1 - 149 80 LYS H H 7.73 0.02 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr1120.str.corr b/train_model/shifts/bmr1120.str.corr deleted file mode 100644 index 2e97afc..0000000 --- a/train_model/shifts/bmr1120.str.corr +++ /dev/null @@ -1,827 +0,0 @@ -data_1120 - -#Corrected using PDB structure: 1LP1B -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#0.03 N/A N/A N/A N/A 0.03 -# -#bmr1120.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr1120.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.04 N/A N/A N/A N/A +/-0.07 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.810 N/A N/A N/A N/A 0.617 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.144 N/A N/A N/A N/A 0.247 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Sequential 1H NMR Assignments and Secondary Structure of the B Domain of -Staphylococcal Protein A: Structural Changes between the Free B Domain in -Solution and the Fc-Bound B Domain in Crystal -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Torigoe Hidetaka . . - 2 Shimada Ichio . . - 3 Saito Akiko . . - 4 Sato Moriyuki . . - 5 Arata Yoji . . - - stop_ - - _BMRB_accession_number 1120 - _BMRB_flat_file_name bmr1120.str - _Entry_type revision - _Submission_date 1995-07-31 - _Accession_date 1996-03-25 - _Entry_origination BMRB - _NMR_STAR_version 2.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 376 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' - 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' - 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full -; - Torigoe, Hidetaka, Shimada, Ichio, Saito, Akiko, Sato, Moriyuki, Arata, Yoji, - "Sequential 1H NMR Assignments and Secondary Structure of the B Domain of - Staphylococcal Protein A: Structural Changes between the Free B Domain - in Solution and the Fc-Bound B Domain in Crystal," - Biochemistry 29, 8787-8793 (1990). -; - _Citation_title -; -Sequential 1H NMR Assignments and Secondary Structure of the B Domain of -Staphylococcal Protein A: Structural Changes between the Free B Domain in -Solution and the Fc-Bound B Domain in Crystal -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Torigoe Hidetaka . . - 2 Shimada Ichio . . - 3 Saito Akiko . . - 4 Sato Moriyuki . . - 5 Arata Yoji . . - - stop_ - - _Journal_abbreviation Biochemistry - _Journal_volume 29 - _Page_first 8787 - _Page_last 8793 - _Year 1990 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_IgG_Fc_region-binding_protein - _Saveframe_category molecular_system - - _Mol_system_name 'IgG Fc region-binding protein' - _Abbreviation_common ? - - loop_ - _Mol_system_component_name - _Mol_label - - 'IgG Fc region-binding protein' $IgG_Fc_region-binding_protein - - stop_ - - _System_physical_state ? - _System_oligomer_state ? - _System_paramagnetic ? - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1BDC "Staphylococcus Aureus Protein A, Immunoglobulin-Binding B Domain, Nmr, 10 Structures" . - PDB 1BDD "Staphylococcus Aureus Protein A, Immunoglobulin-Binding B Domain, Nmr, Minimized Average Structure" . - PDB 2SPZ "A Chain A, Staphylococcal Protein A, Z-Domain, Nmr, 10 Structures" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_IgG_Fc_region-binding_protein - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common 'IgG Fc region-binding protein' - _Name_variant 'protein A, B domain' - _Abbreviation_common ? - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 60 - _Mol_residue_sequence -; -TADNKFNKEQQNAFYEILHL -PNLNEEQRNGFIQSLKDDPS -QSANLLAEAKKLNDAQAPKA -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 THR 2 ALA 3 ASP 4 ASN 5 LYS - 6 PHE 7 ASN 8 LYS 9 GLU 10 GLN - 11 GLN 12 ASN 13 ALA 14 PHE 15 TYR - 16 GLU 17 ILE 18 LEU 19 HIS 20 LEU - 21 PRO 22 ASN 23 LEU 24 ASN 25 GLU - 26 GLU 27 GLN 28 ARG 29 ASN 30 GLY - 31 PHE 32 ILE 33 GLN 34 SER 35 LEU - 36 LYS 37 ASP 38 ASP 39 PRO 40 SER - 41 GLN 42 SER 43 ALA 44 ASN 45 LEU - 46 LEU 47 ALA 48 GLU 49 ALA 50 LYS - 51 LYS 52 LEU 53 ASN 54 ASP 55 ALA - 56 GLN 57 ALA 58 PRO 59 LYS 60 ALA - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1H0T "A Chain A, An Affibody In Complex With ATarget Protein: Structure And Coupled Folding" 103.45 58 98 98 2e-25 - PDB 1LP1 "B Chain B, Protein Z In Complex With An InVitro Selected Affibody" 103.45 58 98 98 2e-25 - PDB 1Q2N "A Chain A, Refined Solution Nmr Structure OfThe Z Domain Of Staphylococcal Protein A" 103.45 58 98 98 2e-25 - PDB 2SPZ "A Chain A, Staphylococcal Protein A,Z-Domain, Nmr, 10 Structures" 103.45 58 98 98 2e-25 - PDB 1BDC "Staphylococcus Aureus Protein A,Immunoglobulin-Binding B Domain, Nmr, 10 Structures" 100.00 60 100 100 1e-27 - PDB 1BDD "Staphylococcus Aureus Protein A,Immunoglobulin-Binding B Domain, Nmr, Minimized AverageStructure" 100.00 60 100 100 1e-27 - PDB 1SS1 "A Chain A, Staphylococcal Protein A,B-Domain, Y15w Mutant, Nmr, 25 Structures" 96.77 62 98 100 5e-27 - DBJ BAC76617.1 "protein A doblet [Cloning vectorpscFvCA-E8VHd]" 88.24 68 98 98 2e-25 - DBJ BAC76619.1 "protein A doublet [Cloning vectorpFCAH9-E8d]" 47.62 126 98 98 2e-25 - DBJ BAB93949.1 "IMMUNOGLOBULIN G BINDING PROTEIN APRECURSOR [Staphylococcus aureus subsp. aureus MW2]" 12.20 492 100 100 5e-27 - EMBL CAA49867.1 "staphylococcal protein A [syntheticconstruct]" 68.18 88 100 100 2e-26 - EMBL CAE54483.1 "protein A [Staphylococcus aureus]" 23.81 252 100 100 5e-27 - EMBL CAA65431.1 "protein A [synthetic construct]" 18.87 318 98 98 2e-25 - EMBL CAG41852.1 "immunoglobulin G binding protein Aprecursor [Staphylococcus aureus subsp. aureus MSSA476]" 12.20 492 100 100 5e-27 - EMBL CAG39140.1 "immunoglobulin G binding protein Aprecursor [Staphylococcus aureus subsp. aureus MRSA252]" 11.63 516 100 100 5e-27 - GenBank AAR10386.1 "C-terminal TAP tag [synthetic construct]" 29.85 201 98 98 2e-25 - GenBank AAA56730.1 "protein A" 21.98 273 100 100 5e-27 - GenBank AAA72944.1 "bifunctional fusion protein" 19.48 308 98 100 1e-26 - GenBank AAA26677.1 "protein A (ttg start codon)" 11.81 508 100 100 5e-27 - GenBank AAA26676.1 "protein A (ttg start codon)" 11.45 524 100 100 5e-27 - PIR A29605 "protein A precursor - Staphylococcus aureus(strain Cowan 1)" 11.81 508 100 100 5e-27 - PIR QVSAA "protein A precursor - Staphylococcus aureus" 11.45 524 100 100 5e-27 - PRF 1314205A "protein A" 11.28 532 100 100 5e-27 - REF NP_644899.1 "IMMUNOGLOBULIN G BINDING PROTEIN APRECURSOR [Staphylococcus aureus subsp. aureus MW2]" 12.20 492 100 100 5e-27 - REF YP_042209.1 "immunoglobulin G binding protein Aprecursor [Staphylococcus aureus subsp. aureus MSSA476]" 12.20 492 100 100 5e-27 - REF YP_039578.1 "immunoglobulin G binding protein Aprecursor [Staphylococcus aureus subsp. aureus MRSA252]" 11.63 516 100 100 5e-27 - SWISS-PROT P38507 "SPA2_STAAU Immunoglobulin G binding protein Aprecursor (IgG binding protein A) (Staphylococcalprotein A)" 11.81 508 100 100 5e-27 - SWISS-PROT P02976 "SPA1_STAAU Immunoglobulin G binding protein Aprecursor (IgG binding protein A) (Staphylococcalprotein A)" 11.45 524 100 100 5e-27 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Genus - _Species - _Strain - - $IgG_Fc_region-binding_protein . ? Staphylococcus aureus generic - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Genus - _Species - _Strain - - $IgG_Fc_region-binding_protein 'not available' Escherichia coli MV1184 - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - ? ? ? ? - - stop_ - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_condition_set_one - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 5 . na - temperature 303 . K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chem_shift_reference_par_set_one - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Chem_shift_units - _Chem_shift_value - - DSS H ppm 0 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_assignment_data_set_one - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_one - - stop_ - - _Sample_conditions_label $sample_condition_set_one - _Chem_shift_reference_set_label $chem_shift_reference_par_set_one - _Mol_system_component_name 'IgG Fc region-binding protein' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 THR HA H 3.87 . 1 - 2 1 THR HB H 4.18 . 1 - 3 1 THR HG2 H 1.30 . 1 - 4 2 ALA HA H 4.06 . 1 - 5 2 ALA HB H 1.50 . 1 - 6 3 ASP H H 8.27 . 1 - 7 3 ASP HA H 4.46 . 1 - 8 3 ASP HB2 H 2.59 . 2 - 9 3 ASP HB3 H 2.52 . 2 - 10 4 ASN H H 8.20 . 1 - 11 4 ASN HA H 4.53 . 1 - 12 4 ASN HB2 H 2.57 . 1 - 13 4 ASN HB3 H 2.57 . 1 - 14 4 ASN HD21 H 6.80 . 2 - 15 4 ASN HD22 H 7.46 . 2 - 16 5 LYS H H 8.15 . 1 - 17 5 LYS HA H 4.14 . 1 - 18 5 LYS HB2 H 1.61 . 1 - 19 5 LYS HB3 H 1.61 . 1 - 20 5 LYS HG2 H 1.23 . 1 - 21 5 LYS HG3 H 1.23 . 1 - 22 5 LYS HD2 H 1.57 . 1 - 23 5 LYS HD3 H 1.57 . 1 - 24 5 LYS HE2 H 2.92 . 1 - 25 5 LYS HE3 H 2.92 . 1 - 26 6 PHE H H 8.05 . 1 - 27 6 PHE HA H 4.99 . 1 - 28 6 PHE HB2 H 2.98 . 2 - 29 6 PHE HB3 H 3.33 . 2 - 30 6 PHE HD1 H 7.10 . 1 - 31 6 PHE HD2 H 7.10 . 1 - 32 6 PHE HE1 H 7.03 . 1 - 33 6 PHE HE2 H 7.03 . 1 - 34 6 PHE HZ H 6.96 . 1 - 35 7 ASN H H 8.39 . 1 - 36 7 ASN HA H 4.70 . 1 - 37 7 ASN HB2 H 2.92 . 2 - 38 7 ASN HB3 H 3.27 . 2 - 39 7 ASN HD21 H 6.89 . 2 - 40 7 ASN HD22 H 7.47 . 2 - 41 8 LYS H H 8.30 . 1 - 42 8 LYS HA H 3.95 . 1 - 43 8 LYS HB2 H 1.78 . 2 - 44 8 LYS HB3 H 1.83 . 2 - 45 8 LYS HG2 H 1.40 . 1 - 46 8 LYS HG3 H 1.40 . 1 - 47 8 LYS HD2 H 1.64 . 1 - 48 8 LYS HD3 H 1.64 . 1 - 49 8 LYS HE2 H 2.83 . 1 - 50 8 LYS HE3 H 2.83 . 1 - 51 9 GLU H H 8.24 . 1 - 52 9 GLU HA H 4.07 . 1 - 53 9 GLU HB2 H 2.03 . 2 - 54 9 GLU HB3 H 2.10 . 2 - 55 9 GLU HG2 H 2.30 . 1 - 56 9 GLU HG3 H 2.30 . 1 - 57 10 GLN H H 8.47 . 1 - 58 10 GLN HA H 3.85 . 1 - 59 10 GLN HB2 H 2.16 . 1 - 60 10 GLN HB3 H 2.16 . 1 - 61 10 GLN HG2 H 2.42 . 1 - 62 10 GLN HG3 H 2.42 . 1 - 63 10 GLN HE21 H 6.80 . 2 - 64 10 GLN HE22 H 7.18 . 2 - 65 11 GLN H H 8.62 . 1 - 66 11 GLN HA H 3.94 . 1 - 67 11 GLN HB2 H 2.17 . 1 - 68 11 GLN HB3 H 2.17 . 1 - 69 11 GLN HG2 H 2.42 . 1 - 70 11 GLN HG3 H 2.42 . 1 - 71 11 GLN HE21 H 6.80 . 2 - 72 11 GLN HE22 H 7.18 . 2 - 73 12 ASN H H 8.26 . 1 - 74 12 ASN HA H 4.58 . 1 - 75 12 ASN HB2 H 2.87 . 1 - 76 12 ASN HB3 H 2.87 . 1 - 77 12 ASN HD21 H 6.96 . 2 - 78 12 ASN HD22 H 7.69 . 2 - 79 13 ALA H H 7.92 . 1 - 80 13 ALA HA H 4.04 . 1 - 81 13 ALA HB H 1.42 . 1 - 82 14 PHE H H 8.13 . 1 - 83 14 PHE HA H 3.80 . 1 - 84 14 PHE HB2 H 2.92 . 2 - 85 14 PHE HB3 H 3.28 . 2 - 86 14 PHE HD1 H 7.00 . 1 - 87 14 PHE HD2 H 7.00 . 1 - 88 14 PHE HE1 H 7.26 . 1 - 89 14 PHE HE2 H 7.26 . 1 - 90 14 PHE HZ H 7.20 . 1 - 91 15 TYR H H 8.10 . 1 - 92 15 TYR HA H 3.91 . 1 - 93 15 TYR HB2 H 3.18 . 1 - 94 15 TYR HB3 H 3.18 . 1 - 95 15 TYR HD1 H 7.11 . 1 - 96 15 TYR HD2 H 7.11 . 1 - 97 15 TYR HE1 H 6.69 . 1 - 98 15 TYR HE2 H 6.69 . 1 - 99 16 GLU H H 8.55 . 1 - 100 16 GLU HA H 3.97 . 1 - 101 16 GLU HB2 H 1.97 . 2 - 102 16 GLU HB3 H 2.12 . 2 - 103 16 GLU HG2 H 2.23 . 1 - 104 16 GLU HG3 H 2.23 . 1 - 105 17 ILE H H 8.42 . 1 - 106 17 ILE HA H 3.37 . 1 - 107 17 ILE HB H 1.77 . 1 - 108 17 ILE HG12 H 1.80 . 1 - 109 17 ILE HG13 H 1.80 . 1 - 110 17 ILE HG2 H 0.75 . 1 - 111 17 ILE HD1 H 0.49 . 1 - 112 18 LEU H H 7.86 . 1 - 113 18 LEU HA H 3.66 . 1 - 114 18 LEU HB2 H 1.10 . 2 - 115 18 LEU HB3 H 1.45 . 2 - 116 18 LEU HG H 1.33 . 1 - 117 18 LEU HD1 H 0.54 . 2 - 118 18 LEU HD2 H 0.62 . 2 - 119 19 HIS H H 7.23 . 1 - 120 19 HIS HA H 4.44 . 1 - 121 19 HIS HB2 H 2.74 . 2 - 122 19 HIS HB3 H 3.43 . 2 - 123 19 HIS HD2 H 8.24 . 1 - 124 19 HIS HE1 H 7.05 . 1 - 125 20 LEU H H 7.18 . 1 - 126 20 LEU HA H 4.47 . 1 - 127 20 LEU HB2 H 1.34 . 2 - 128 20 LEU HB3 H 1.70 . 2 - 129 20 LEU HG H 2.17 . 1 - 130 20 LEU HD1 H 0.65 . 2 - 131 20 LEU HD2 H 0.82 . 2 - 132 21 PRO HA H 4.38 . 1 - 133 21 PRO HB2 H 1.97 . 2 - 134 21 PRO HB3 H 2.27 . 2 - 135 21 PRO HG2 H 2.15 . 1 - 136 21 PRO HG3 H 2.15 . 1 - 137 21 PRO HD2 H 3.78 . 2 - 138 21 PRO HD3 H 4.03 . 2 - 139 22 ASN H H 8.84 . 1 - 140 22 ASN HA H 4.97 . 1 - 141 22 ASN HB2 H 2.84 . 1 - 142 22 ASN HB3 H 2.84 . 1 - 143 22 ASN HD21 H 6.96 . 2 - 144 22 ASN HD22 H 7.38 . 2 - 145 23 LEU H H 6.49 . 1 - 146 23 LEU HA H 4.41 . 1 - 147 23 LEU HB2 H 1.60 . 2 - 148 23 LEU HB3 H 1.66 . 2 - 149 23 LEU HG H 1.66 . 1 - 150 23 LEU HD1 H 0.87 . 2 - 151 23 LEU HD2 H 0.96 . 2 - 152 24 ASN H H 8.52 . 1 - 153 24 ASN HA H 4.88 . 1 - 154 24 ASN HB2 H 2.79 . 2 - 155 24 ASN HB3 H 3.26 . 2 - 156 24 ASN HD21 H 6.99 . 2 - 157 24 ASN HD22 H 7.48 . 2 - 158 25 GLU H H 8.56 . 1 - 159 25 GLU HA H 3.91 . 1 - 160 25 GLU HB2 H 2.00 . 1 - 161 25 GLU HB3 H 2.00 . 1 - 162 25 GLU HG2 H 2.32 . 1 - 163 25 GLU HG3 H 2.32 . 1 - 164 26 GLU H H 8.20 . 1 - 165 26 GLU HA H 4.02 . 1 - 166 26 GLU HB2 H 2.03 . 1 - 167 26 GLU HB3 H 2.03 . 1 - 168 26 GLU HG2 H 2.27 . 1 - 169 26 GLU HG3 H 2.27 . 1 - 170 27 GLN H H 8.58 . 1 - 171 27 GLN HA H 3.86 . 1 - 172 27 GLN HB2 H 2.44 . 1 - 173 27 GLN HB3 H 2.44 . 1 - 174 27 GLN HG2 H 2.76 . 1 - 175 27 GLN HG3 H 2.76 . 1 - 176 28 ARG H H 8.61 . 1 - 177 28 ARG HA H 3.76 . 1 - 178 28 ARG HB2 H 1.46 . 2 - 179 28 ARG HB3 H 1.85 . 2 - 180 28 ARG HG2 H 1.66 . 2 - 181 28 ARG HG3 H 1.73 . 2 - 182 28 ARG HD2 H 3.21 . 2 - 183 28 ARG HD3 H 3.36 . 2 - 184 28 ARG HE H 7.52 . 1 - 185 29 ASN H H 8.59 . 1 - 186 29 ASN HA H 4.38 . 1 - 187 29 ASN HB2 H 2.75 . 2 - 188 29 ASN HB3 H 2.88 . 2 - 189 29 ASN HD21 H 6.96 . 2 - 190 29 ASN HD22 H 7.59 . 2 - 191 30 GLY H H 8.00 . 1 - 192 30 GLY HA2 H 3.75 . 1 - 193 30 GLY HA3 H 3.75 . 1 - 194 31 PHE H H 7.78 . 1 - 195 31 PHE HA H 4.43 . 1 - 196 31 PHE HB2 H 3.03 . 1 - 197 31 PHE HB3 H 3.03 . 1 - 198 31 PHE HD1 H 7.21 . 1 - 199 31 PHE HD2 H 7.21 . 1 - 200 31 PHE HE1 H 7.25 . 1 - 201 31 PHE HE2 H 7.25 . 1 - 202 31 PHE HZ H 7.11 . 1 - 203 32 ILE H H 8.23 . 1 - 204 32 ILE HA H 3.70 . 1 - 205 32 ILE HB H 2.08 . 1 - 206 32 ILE HG12 H 1.33 . 2 - 207 32 ILE HG13 H 1.57 . 2 - 208 32 ILE HG2 H 0.94 . 1 - 209 32 ILE HD1 H 0.62 . 1 - 210 33 GLN H H 8.38 . 1 - 211 33 GLN HA H 3.90 . 1 - 212 33 GLN HB2 H 2.15 . 1 - 213 33 GLN HB3 H 2.15 . 1 - 214 33 GLN HG2 H 2.39 . 1 - 215 33 GLN HG3 H 2.39 . 1 - 216 33 GLN HE21 H 6.89 . 2 - 217 33 GLN HE22 H 7.77 . 2 - 218 34 SER H H 7.97 . 1 - 219 34 SER HA H 4.24 . 1 - 220 34 SER HB2 H 3.96 . 2 - 221 34 SER HB3 H 4.09 . 2 - 222 35 LEU H H 8.14 . 1 - 223 35 LEU HA H 3.74 . 1 - 224 35 LEU HB2 H 1.83 . 1 - 225 35 LEU HB3 H 1.83 . 1 - 226 35 LEU HG H 1.61 . 1 - 227 35 LEU HD1 H 0.69 . 2 - 228 35 LEU HD2 H 0.74 . 2 - 229 36 LYS H H 7.97 . 1 - 230 36 LYS HA H 3.97 . 1 - 231 36 LYS HB2 H 1.96 . 1 - 232 36 LYS HB3 H 1.96 . 1 - 233 36 LYS HG2 H 1.49 . 1 - 234 36 LYS HG3 H 1.49 . 1 - 235 36 LYS HD2 H 1.68 . 1 - 236 36 LYS HD3 H 1.68 . 1 - 237 36 LYS HE2 H 2.98 . 1 - 238 36 LYS HE3 H 2.98 . 1 - 239 37 ASP H H 8.05 . 1 - 240 37 ASP HA H 4.42 . 1 - 241 37 ASP HB2 H 2.70 . 2 - 242 37 ASP HB3 H 2.75 . 2 - 243 38 ASP H H 7.62 . 1 - 244 38 ASP HA H 4.90 . 1 - 245 38 ASP HB2 H 2.56 . 2 - 246 38 ASP HB3 H 2.97 . 2 - 247 39 PRO HA H 4.48 . 1 - 248 39 PRO HB2 H 1.94 . 2 - 249 39 PRO HB3 H 2.24 . 2 - 250 39 PRO HG2 H 2.10 . 2 - 251 39 PRO HG3 H 2.22 . 2 - 252 39 PRO HD2 H 3.65 . 2 - 253 39 PRO HD3 H 3.84 . 2 - 254 40 SER H H 8.04 . 1 - 255 40 SER HA H 4.28 . 1 - 256 40 SER HB2 H 4.02 . 1 - 257 40 SER HB3 H 4.02 . 1 - 258 41 GLN H H 7.83 . 1 - 259 41 GLN HA H 4.59 . 1 - 260 41 GLN HB2 H 1.96 . 2 - 261 41 GLN HB3 H 2.61 . 2 - 262 41 GLN HG2 H 2.28 . 2 - 263 41 GLN HG3 H 2.43 . 2 - 264 41 GLN HE21 H 6.83 . 2 - 265 41 GLN HE22 H 7.55 . 2 - 266 42 SER H H 7.74 . 1 - 267 42 SER HA H 3.72 . 1 - 268 42 SER HB2 H 3.94 . 1 - 269 42 SER HB3 H 3.94 . 1 - 270 43 ALA H H 8.44 . 1 - 271 43 ALA HA H 4.09 . 1 - 272 43 ALA HB H 1.40 . 1 - 273 44 ASN H H 7.88 . 1 - 274 44 ASN HA H 4.49 . 1 - 275 44 ASN HB2 H 2.86 . 1 - 276 44 ASN HB3 H 2.86 . 1 - 277 44 ASN HD21 H 6.95 . 2 - 278 44 ASN HD22 H 7.72 . 2 - 279 45 LEU H H 8.54 . 1 - 280 45 LEU HA H 4.11 . 1 - 281 45 LEU HB2 H 1.22 . 2 - 282 45 LEU HB3 H 1.76 . 2 - 283 45 LEU HG H 1.83 . 1 - 284 45 LEU HD1 H 0.76 . 2 - 285 45 LEU HD2 H 1.09 . 2 - 286 46 LEU H H 8.37 . 1 - 287 46 LEU HA H 3.77 . 1 - 288 46 LEU HB2 H 1.44 . 2 - 289 46 LEU HB3 H 1.84 . 2 - 290 46 LEU HG H 1.51 . 1 - 291 46 LEU HD1 H 0.86 . 1 - 292 46 LEU HD2 H 0.86 . 1 - 293 47 ALA H H 7.56 . 1 - 294 47 ALA HA H 4.00 . 1 - 295 47 ALA HB H 1.51 . 1 - 296 48 GLU H H 8.02 . 1 - 297 48 GLU HA H 3.98 . 1 - 298 48 GLU HB2 H 2.19 . 2 - 299 48 GLU HB3 H 2.27 . 2 - 300 48 GLU HG2 H 2.46 . 2 - 301 48 GLU HG3 H 2.54 . 2 - 302 49 ALA H H 8.37 . 1 - 303 49 ALA HA H 3.44 . 1 - 304 49 ALA HB H 0.46 . 1 - 305 50 LYS H H 8.46 . 1 - 306 50 LYS HA H 3.73 . 1 - 307 50 LYS HB2 H 1.74 . 2 - 308 50 LYS HB3 H 1.91 . 2 - 309 50 LYS HG2 H 1.34 . 1 - 310 50 LYS HG3 H 1.34 . 1 - 311 50 LYS HD2 H 1.56 . 1 - 312 50 LYS HD3 H 1.56 . 1 - 313 50 LYS HE2 H 2.82 . 2 - 314 50 LYS HE3 H 2.91 . 2 - 315 51 LYS H H 7.67 . 1 - 316 51 LYS HA H 4.08 . 1 - 317 51 LYS HB2 H 1.91 . 1 - 318 51 LYS HB3 H 1.91 . 1 - 319 51 LYS HG2 H 1.40 . 2 - 320 51 LYS HG3 H 1.59 . 2 - 321 51 LYS HD2 H 1.69 . 1 - 322 51 LYS HD3 H 1.69 . 1 - 323 51 LYS HE2 H 2.95 . 1 - 324 51 LYS HE3 H 2.95 . 1 - 325 52 LEU H H 7.88 . 1 - 326 52 LEU HA H 4.14 . 1 - 327 52 LEU HB2 H 1.70 . 1 - 328 52 LEU HB3 H 1.70 . 1 - 329 52 LEU HG H 1.53 . 1 - 330 52 LEU HD1 H 0.97 . 2 - 331 52 LEU HD2 H 0.98 . 2 - 332 53 ASN H H 8.53 . 1 - 333 53 ASN HA H 3.93 . 1 - 334 53 ASN HB2 H 2.36 . 2 - 335 53 ASN HB3 H 3.08 . 2 - 336 53 ASN HD21 H 6.83 . 2 - 337 53 ASN HD22 H 7.90 . 2 - 338 54 ASP H H 8.24 . 1 - 339 54 ASP HA H 4.43 . 1 - 340 54 ASP HB2 H 2.70 . 2 - 341 54 ASP HB3 H 2.73 . 2 - 342 55 ALA H H 7.98 . 1 - 343 55 ALA HA H 4.22 . 1 - 344 55 ALA HB H 1.57 . 1 - 345 56 GLN H H 7.50 . 1 - 346 56 GLN HA H 4.36 . 1 - 347 56 GLN HB2 H 1.78 . 2 - 348 56 GLN HB3 H 2.27 . 2 - 349 56 GLN HG2 H 2.45 . 2 - 350 56 GLN HG3 H 2.61 . 2 - 351 56 GLN HE21 H 6.95 . 2 - 352 56 GLN HE22 H 7.27 . 2 - 353 57 ALA H H 7.10 . 1 - 354 57 ALA HA H 4.32 . 1 - 355 57 ALA HB H 1.42 . 1 - 356 58 PRO HA H 4.41 . 1 - 357 58 PRO HB2 H 1.90 . 2 - 358 58 PRO HB3 H 2.29 . 2 - 359 58 PRO HG2 H 2.05 . 1 - 360 58 PRO HG3 H 2.05 . 1 - 361 58 PRO HD2 H 3.60 . 2 - 362 58 PRO HD3 H 3.76 . 2 - 363 59 LYS H H 8.41 . 1 - 364 59 LYS HA H 4.29 . 1 - 365 59 LYS HB2 H 1.72 . 2 - 366 59 LYS HB3 H 1.84 . 2 - 367 59 LYS HG2 H 1.48 . 1 - 368 59 LYS HG3 H 1.48 . 1 - 369 59 LYS HD2 H 1.67 . 1 - 370 59 LYS HD3 H 1.67 . 1 - 371 59 LYS HE2 H 3.02 . 1 - 372 59 LYS HE3 H 3.02 . 1 - 373 59 LYS HZ H 7.47 . 1 - 374 60 ALA H H 7.94 . 1 - 375 60 ALA HA H 4.11 . 1 - 376 60 ALA HB H 1.30 . 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr1374.str.corr b/train_model/shifts/bmr1374.str.corr deleted file mode 100644 index bdf3255..0000000 --- a/train_model/shifts/bmr1374.str.corr +++ /dev/null @@ -1,687 +0,0 @@ -data_1374 - -#Corrected using PDB structure: 1DS3I -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 15 N HA 4.74 5.52 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.01 N/A N/A N/A N/A -0.12 -# -#bmr1374.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr1374.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.05 N/A N/A N/A N/A +/-0.09 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.821 N/A N/A N/A N/A 0.809 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.150 N/A N/A N/A N/A 0.265 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Two-Dimensional NMR Studies of Kazal Proteinase Inhibitors. 2. Sequence-Specific - Assignments and Secondary Structure of Reactive Site Modified Turkey Ovomucoid -Third Domain -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Rhyu Gyung Ihm . - 2 Markley John L. . - - stop_ - - _BMRB_accession_number 1374 - _BMRB_flat_file_name bmr1374.str - _Entry_type revision - _Submission_date 1995-07-31 - _Accession_date 1996-04-13 - _Entry_origination BMRB - _NMR_STAR_version 2.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 208 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' - 1996-04-13 revision BMRB 'Link to the Protein Data Bank added' - 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' - 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full -; - Rhyu, Gyung Ihm, Markley, John L., - "Two-Dimensional NMR Studies of Kazal Proteinase Inhibitors. 2. - Sequence-Specific Assignments and Secondary Structure of Reactive Site - Modified Turkey Ovomucoid Third Domain," - Biochemistry 27, 2529-2539 (1988). -; - _Citation_title -; -Two-Dimensional NMR Studies of Kazal Proteinase Inhibitors. 2. Sequence-Specific - Assignments and Secondary Structure of Reactive Site Modified Turkey Ovomucoid -Third Domain -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Rhyu Gyung Ihm . - 2 Markley John L. . - - stop_ - - _Journal_abbreviation Biochemistry - _Journal_volume 27 - _Page_first 2529 - _Page_last 2539 - _Year 1988 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_ovomucoid_third_domain - _Saveframe_category molecular_system - - _Mol_system_name 'ovomucoid third domain' - _Abbreviation_common ? - - loop_ - _Mol_system_component_name - _Mol_label - - 'ovomucoid third domain' $ovomucoid_third_domain - - stop_ - - _System_physical_state ? - _System_oligomer_state ? - _System_paramagnetic ? - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 3SGB "I Chain I, Proteinase B From Streptomyces Griseus (SGPB) (E.C. Number Not Assigned) Complex With Third Domain Of The Turkey Ovomucoid Inhibitor (OMTKY3)" . - PDB 1CHO "I Chain I, Alpha-Chymotrypsin (E.C.3.4.21.1) Complex With Turkey Ovomucoid Third Domain (OMTKY3)" . - PDB 1TUS "Ovomucoid (Reactive-Site Hydrolyzed Third Domain) (Nmr, 12 Structures)" . - PDB 1TUR "Ovomucoid (Third Domain) (Nmr, 12 Structures)" . - PDB 1OMU "Solution Structure Of Ovomucoid (Third Domain) From Domestic Turkey (298k, Ph 4.1) (Nmr, 50 Structures) (Refined Model Using Network Editing Analysis)" . - PDB 1OMT "Solution Structure Of Ovomucoid (Third Domain) From Domestic Turkey (298k, Ph 4.1) (Nmr, 50 Structures) (Standard Noesy Analysis)" . - PDB 1PPF "I Chain I, Human Leukocyte Elastase (Hle) (Neutrophil Elastase (Hne)) (E.C.3.4.21.37) Complex With The Third Domain Of Turkey Ovomucoid Inhibitor (Omtky3)" . - PDB 2OVO "Ovomucoid Third Domain" . - PDB 4OVO "Ovomucoid Third Domain Cleaved Rdi" . - PDB 1SGR "I Chain I, Leu 18 Variant Of Turkey Ovomucoid Inhibitor Third Domain Complexed With Streptomyces Griseus Proteinase B" . - PDB 1SGQ "I Chain I, Gly 18 Variant Of Turkey Ovomucoid Inhibitor Third Domain Complexed With Streptomyces Griseus Proteinase B" . - PDB 1SGP "I Chain I, Ala 18 Variant Of Turkey Ovomucoid Inhibitor Third Domain Complexed With Streptomyces Griseus Proteinase B" . - PDB 1HJA "I Chain I, Lys 18 Variant Of Turkey Ovomucoid Inhibitor Third Domain Complexed With Alpha-Chymotrypsin" . - PDB 1CSO "I Chain I, Crystal Structure Of The Omtky3 P1 Variant Omtky3-Ile18i In Complex With Sgpb" . - PDB 1CT0 "I Chain I, Crystal Structure Of The Omtky3 P1 Variant Omtky3-Ser18i In Complex With Sgpb" . - PDB 1CT2 "I Chain I, Crystal Structure Of The Omtky3 P1 Variant Omtky3-Thr18i In Complex With Sgpb" . - PDB 1CT4 "I Chain I, Crystal Structure Of The Omtky3 P1 Variant Omtky3-Val18i In Complex With Sgpb" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_ovomucoid_third_domain - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common 'ovomucoid third domain' - _Name_variant 'OMTKY3, fragment 2' - _Abbreviation_common ? - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 38 - _Mol_residue_sequence -; -EYRPLCGSDNKTYGNKCNFC -NAVVESNGTLTLSHFGKC -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 GLU 2 TYR 3 ARG 4 PRO 5 LEU - 6 CYS 7 GLY 8 SER 9 ASP 10 ASN - 11 LYS 12 THR 13 TYR 14 GLY 15 ASN - 16 LYS 17 CYS 18 ASN 19 PHE 20 CYS - 21 ASN 22 ALA 23 VAL 24 VAL 25 GLU - 26 SER 27 ASN 28 GLY 29 THR 30 LEU - 31 THR 32 LEU 33 SER 34 HIS 35 PHE - 36 GLY 37 LYS 38 CYS - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-05-28 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1CSO "I Chain I, Crystal Structure Of The Omtky3 P1Variant Omtky3-Ile18i In Complex With Sgpb" 74.51 51 100 100 3e-17 - PDB 1CT0 "I Chain I, Crystal Structure Of The Omtky3 P1Variant Omtky3-Ser18i In Complex With Sgpb" 74.51 51 100 100 3e-17 - PDB 1CT2 "I Chain I, Crystal Structure Of The Omtky3 P1Variant Omtky3-Thr18i In Complex With Sgpb" 74.51 51 100 100 3e-17 - PDB 1CT4 "I Chain I, Crystal Structure Of The Omtky3 P1Variant Omtky3-Val18i In Complex With Sgpb" 74.51 51 100 100 3e-17 - PDB 1DS2 "I Chain I, Crystal Structure OfSgpb:omtky3-Coo-Leu18i" 74.51 51 100 100 3e-17 - PDB 1HJA "I Chain I, Lys 18 Variant Of Turkey OvomucoidInhibitor Third Domain Complexed WithAlpha-Chymotrypsin" 74.51 51 100 100 3e-17 - PDB 1R0R "I Chain I, 1.1 Angstrom Resolution StructureOf The Complex Between The Protein Inhibitor, Omtky3,And The Serine Protease, Subtilisin Carlsberg" 74.51 51 100 100 3e-17 - PDB 1SGD "I Chain I, Asp 18 Variant Of TurkeyOvomucoid Inhibitor Third Domain Complexed WithStreptomyces Griseus Proteinase B At Ph 6.5" 74.51 51 100 100 3e-17 - PDB 1SGE "I Chain I, Glu 18 Variant Of TurkeyOvomucoid Inhibitor Third Domain Complexed WithStreptomyces Griseus Proteinase B At Ph 6.5" 74.51 51 100 100 3e-17 - PDB 1SGN "I Chain I, Asn 18 Variant Of TurkeyOvomucoid Inhibitor Third Domain Complexed WithStreptomyces Griseus Proteinase B" 74.51 51 100 100 3e-17 - PDB 1SGP "I Chain I, Ala 18 Variant Of Turkey OvomucoidInhibitor Third Domain Complexed With StreptomycesGriseus Proteinase B" 74.51 51 100 100 3e-17 - PDB 1SGQ "I Chain I, Gly 18 Variant Of Turkey OvomucoidInhibitor Third Domain Complexed With StreptomycesGriseus Proteinase B" 74.51 51 100 100 3e-17 - PDB 1SGR "I Chain I, Leu 18 Variant Of Turkey OvomucoidInhibitor Third Domain Complexed With StreptomycesGriseus Proteinase B" 74.51 51 100 100 3e-17 - PDB 1SGY "I Chain I, Tyr 18 Variant Of TurkeyOvomucoid Inhibitor Third Domain Complexed WithStreptomyces Griseus Proteinase B At Ph 6.5" 74.51 51 100 100 3e-17 - PDB 2SGD "I Chain I, Asp 18 Variant Of TurkeyOvomucoid Inhibitor Third Domain Complexed WithStreptomyces Griseus Proteinase B At Ph 10.7" 74.51 51 100 100 3e-17 - PDB 2SGE "I Chain I, Glu 18 Variant Of TurkeyOvomucoid Inhibitor Third Domain Complexed WithStreptomyces Griseus Proteinase B At Ph 10.7" 74.51 51 100 100 3e-17 - PDB 2SGF "I Chain I, Phe 18 Variant Of TurkeyOvomucoid Inhibitor Third Domain Complexed WithStreptomyces Griseus Proteinase B" 74.51 51 100 100 3e-17 - PDB 2SGP "I Chain I, Pro 18 Variant Of TurkeyOvomucoid Inhibitor Third Domain Complexed WithStreptomyces Griseus Proteinase B At Ph 6.5" 74.51 51 100 100 3e-17 - PDB 2SGQ "I Chain I, Gln 18 Variant Of TurkeyOvomucoid Inhibitor Third Domain Complexed WithStreptomyces Griseus Proteinase B At Ph 6.5" 74.51 51 100 100 3e-17 - PDB 3SGQ "I Chain I, Gln 18 Variant Of TurkeyOvomucoid Inhibitor Third Domain Complexed WithStreptomyces Griseus Proteinase B At Ph 10.7" 74.51 51 100 100 3e-17 - PDB 1IY5 "A Chain A, Solution Structure Of Wild TypeOmsvp3" 70.37 54 100 100 3e-17 - PDB 1CHO "I Chain I, Alpha-Chymotrypsin (E.C.3.4.21.1)Complex With Turkey Ovomucoid Third Domain (OMTKY3)" 67.86 56 100 100 3e-17 - PDB 1M8B "A Chain A, Solution Structure Of The C StateOf Turkey Ovomucoid At Ph 2.5" 67.86 56 100 100 3e-17 - PDB 1M8C "A Chain A, Solution Structure Of The T StateOf Turkey Ovomucoid At Ph 2.5" 67.86 56 100 100 3e-17 - PDB 1OMT "Solution Structure Of Ovomucoid (ThirdDomain) From Domestic Turkey (298k, Ph 4.1) (Nmr, 50Structures) (Standard Noesy Analysis)" 67.86 56 100 100 3e-17 - PDB 1OMU "Solution Structure Of Ovomucoid (ThirdDomain) From Domestic Turkey (298k, Ph 4.1) (Nmr, 50Structures) (Refined Model Using Network EditingAnalysis)" 67.86 56 100 100 3e-17 - PDB 1PPF "I Chain I, Human Leukocyte Elastase (Hle)(Neutrophil Elastase (Hne)) (E.C.3.4.21.37) ComplexWith The Third Domain Of Turkey Ovomucoid Inhibitor(Omtky3)" 67.86 56 100 100 3e-17 - PDB 1TUR "Ovomucoid (Third Domain) (Nmr, 12Structures)" 67.86 56 100 100 3e-17 - PDB 1TUS "Ovomucoid (Reactive-Site Hydrolyzed ThirdDomain) (Nmr, 12 Structures)" 67.86 56 100 100 3e-17 - PDB 2OVO "Ovomucoid Third Domain" 67.86 56 100 100 3e-17 - PDB 3SGB "I Chain I, Proteinase B From StreptomycesGriseus (SGPB) (E.C. Number Not Assigned) Complex WithThird Domain Of The Turkey Ovomucoid Inhibitor (OMTKY3)" 67.86 56 100 100 3e-17 - PDB 4OVO "Ovomucoid Third Domain Cleaved Rdi" 67.86 56 100 100 3e-17 - GenBank AAA48995.1 "ovomucoid protein" 158.33 24 100 100 10e-08 - PIR A31445 "ovomucoid, third domain - ruffed grouse(fragment)" 67.86 56 100 100 3e-17 - PIR C31444 "ovomucoid, third domain - ocellated turkey(fragment)" 67.86 56 100 100 3e-17 - PIR G31445 "ovomucoid, third domain - sage grouse(fragment)" 67.86 56 100 100 3e-17 - PIR H61589 "ovomucoid (PSTI-type proteinase inhibitor),third domain - white-eared pheasant" 67.86 56 100 100 3e-17 - PIR I31440 "ovomucoid, third domain - greater prairiechicken (fragment)" 67.86 56 100 100 3e-17 - SWISS-PROT P05586 "IOVO_TYMCU Ovomucoid" 67.86 56 100 100 3e-17 - SWISS-PROT P52245 "IOVO_CROCS Ovomucoid" 67.86 56 100 100 3e-17 - SWISS-PROT P52261 "IOVO_LOPBU Ovomucoid" 67.86 56 100 100 3e-17 - SWISS-PROT P01004 "IOVO_MELGA Ovomucoid" 20.54 185 100 100 3e-17 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Genus - _Species - _Strain - _Tissue - - $ovomucoid_third_domain turkey ? Maleagris gallopavo generic 'egg white' - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - - $ovomucoid_third_domain 'not available' - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - ? ? ? ? - - stop_ - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_condition_set_one - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 4 . na - temperature 298 . K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chem_shift_reference_par_set_one - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Chem_shift_units - _Chem_shift_value - - TSP H ppm 0 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_assignment_data_set_one - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_one - - stop_ - - _Sample_conditions_label $sample_condition_set_one - _Chem_shift_reference_set_label $chem_shift_reference_par_set_one - _Mol_system_component_name 'ovomucoid third domain' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 GLU H H 7.33 . 1 - 2 1 GLU HA H 4.13 . 1 - 3 1 GLU HB2 H 2.16 . 1 - 4 1 GLU HB3 H 2.16 . 1 - 5 1 GLU HG2 H 2.40 . 1 - 6 1 GLU HG3 H 2.40 . 1 - 7 2 TYR H H 8.98 . 1 - 8 2 TYR HA H 4.93 . 1 - 9 2 TYR HB2 H 3.05 . 2 - 10 2 TYR HB3 H 3.10 . 2 - 11 3 ARG H H 8.62 . 1 - 12 3 ARG HA H 4.55 . 1 - 13 3 ARG HB2 H 1.69 . 2 - 14 3 ARG HB3 H 1.85 . 2 - 15 3 ARG HG2 H 2.22 . 2 - 16 3 ARG HG3 H 1.56 . 2 - 17 3 ARG HD2 H 3.15 . 1 - 18 3 ARG HD3 H 3.15 . 1 - 19 4 PRO HA H 4.59 . 1 - 20 4 PRO HB2 H 1.44 . 2 - 21 4 PRO HB3 H 1.94 . 2 - 22 4 PRO HG2 H 2.46 . 1 - 23 4 PRO HG3 H 2.46 . 1 - 24 4 PRO HD2 H 3.45 . 1 - 25 4 PRO HD3 H 3.45 . 1 - 26 5 LEU H H 8.66 . 1 - 27 5 LEU HA H 4.27 . 1 - 28 5 LEU HB2 H 0.84 . 2 - 29 5 LEU HB3 H 1.09 . 2 - 30 5 LEU HG H 1.44 . 1 - 31 5 LEU HD1 H 0.38 . 2 - 32 5 LEU HD2 H 0.49 . 2 - 33 6 CYS H H 8.16 . 1 - 34 6 CYS HA H 5.23 . 1 - 35 6 CYS HB2 H 1.37 . 2 - 36 6 CYS HB3 H 2.48 . 2 - 37 7 GLY H H 9.42 . 1 - 38 7 GLY HA2 H 4.50 . 2 - 39 7 GLY HA3 H 4.75 . 2 - 40 8 SER H H 9.38 . 1 - 41 8 SER HA H 4.18 . 1 - 42 8 SER HB2 H 3.84 . 2 - 43 8 SER HB3 H 4.13 . 2 - 44 9 ASP H H 8.35 . 1 - 45 9 ASP HA H 4.43 . 1 - 46 9 ASP HB2 H 2.57 . 2 - 47 9 ASP HB3 H 3.00 . 2 - 48 10 ASN H H 8.60 . 1 - 49 10 ASN HA H 4.42 . 1 - 50 10 ASN HB2 H 2.81 . 2 - 51 10 ASN HB3 H 3.15 . 2 - 52 10 ASN HD21 H 6.83 . 2 - 53 10 ASN HD22 H 7.49 . 2 - 54 11 LYS H H 7.83 . 1 - 55 11 LYS HA H 4.40 . 1 - 56 11 LYS HB2 H 1.42 . 2 - 57 11 LYS HB3 H 1.68 . 2 - 58 11 LYS HG2 H 0.85 . 2 - 59 11 LYS HG3 H 1.15 . 2 - 60 11 LYS HD2 H 1.52 . 1 - 61 11 LYS HD3 H 1.52 . 1 - 62 11 LYS HE2 H 2.81 . 1 - 63 11 LYS HE3 H 2.81 . 1 - 64 12 THR H H 8.23 . 1 - 65 12 THR HA H 4.79 . 1 - 66 12 THR HB H 3.98 . 1 - 67 12 THR HG2 H 1.12 . 1 - 68 13 TYR H H 9.80 . 1 - 69 13 TYR HA H 4.58 . 1 - 70 13 TYR HB2 H 2.90 . 1 - 71 13 TYR HB3 H 2.90 . 1 - 72 13 TYR HD1 H 7.07 . 1 - 73 13 TYR HD2 H 7.07 . 1 - 74 14 GLY H H 9.25 . 1 - 75 14 GLY HA2 H 3.97 . 2 - 76 14 GLY HA3 H 3.76 . 2 - 77 15 ASN H H 7.48 . 1 - 78 15 ASN HA H 4.75 . 1 - 79 15 ASN HB2 H 3.21 . 2 - 80 15 ASN HB3 H 3.45 . 2 - 81 15 ASN HD21 H 6.63 . 2 - 82 15 ASN HD22 H 7.35 . 2 - 83 16 LYS H H 8.87 . 1 - 84 16 LYS HA H 3.85 . 1 - 85 16 LYS HB2 H 1.83 . 2 - 86 16 LYS HB3 H 1.95 . 2 - 87 16 LYS HG2 H 1.33 . 2 - 88 16 LYS HG3 H 1.47 . 2 - 89 16 LYS HD2 H 1.80 . 1 - 90 16 LYS HD3 H 1.80 . 1 - 91 16 LYS HE2 H 3.06 . 1 - 92 16 LYS HE3 H 3.06 . 1 - 93 17 CYS H H 8.33 . 1 - 94 17 CYS HA H 4.42 . 1 - 95 17 CYS HB2 H 3.27 . 2 - 96 17 CYS HB3 H 3.36 . 2 - 97 18 ASN H H 8.54 . 1 - 98 18 ASN HA H 4.54 . 1 - 99 18 ASN HB2 H 2.87 . 2 - 100 18 ASN HB3 H 3.14 . 2 - 101 19 PHE H H 8.18 . 1 - 102 19 PHE HA H 3.45 . 1 - 103 19 PHE HB2 H 2.77 . 1 - 104 19 PHE HB3 H 2.77 . 1 - 105 19 PHE HD1 H 6.52 . 1 - 106 19 PHE HD2 H 6.52 . 1 - 107 19 PHE HE1 H 6.80 . 1 - 108 19 PHE HE2 H 6.80 . 1 - 109 19 PHE HZ H 6.56 . 1 - 110 20 CYS H H 9.17 . 1 - 111 20 CYS HA H 4.02 . 1 - 112 20 CYS HB2 H 1.61 . 2 - 113 20 CYS HB3 H 1.97 . 2 - 114 21 ASN H H 8.18 . 1 - 115 21 ASN HA H 4.64 . 1 - 116 21 ASN HB2 H 2.75 . 2 - 117 21 ASN HB3 H 2.95 . 2 - 118 21 ASN HD21 H 7.52 . 1 - 119 21 ASN HD22 H 7.52 . 1 - 120 22 ALA H H 7.24 . 1 - 121 22 ALA HA H 4.13 . 1 - 122 22 ALA HB H 1.28 . 1 - 123 23 VAL H H 8.50 . 1 - 124 23 VAL HA H 3.21 . 1 - 125 23 VAL HB H 2.07 . 1 - 126 23 VAL HG1 H 0.02 . 2 - 127 23 VAL HG2 H 0.73 . 2 - 128 24 VAL H H 8.06 . 1 - 129 24 VAL HA H 3.84 . 1 - 130 24 VAL HB H 2.28 . 1 - 131 24 VAL HG1 H 0.96 . 2 - 132 24 VAL HG2 H 1.03 . 2 - 133 25 GLU H H 7.76 . 1 - 134 25 GLU HA H 4.25 . 1 - 135 25 GLU HB2 H 2.23 . 2 - 136 25 GLU HB3 H 2.09 . 2 - 137 25 GLU HG2 H 2.57 . 1 - 138 25 GLU HG3 H 2.57 . 1 - 139 26 SER H H 7.78 . 1 - 140 26 SER HA H 4.50 . 1 - 141 26 SER HB2 H 3.95 . 2 - 142 26 SER HB3 H 4.20 . 2 - 143 27 ASN H H 8.43 . 1 - 144 27 ASN HA H 4.48 . 1 - 145 27 ASN HB2 H 2.87 . 2 - 146 27 ASN HB3 H 3.14 . 2 - 147 27 ASN HD21 H 6.85 . 2 - 148 27 ASN HD22 H 7.54 . 2 - 149 28 GLY H H 8.08 . 1 - 150 28 GLY HA2 H 4.10 . 2 - 151 28 GLY HA3 H 3.58 . 2 - 152 29 THR H H 7.55 . 1 - 153 29 THR HA H 4.20 . 1 - 154 29 THR HB H 4.28 . 1 - 155 29 THR HG2 H 1.24 . 1 - 156 30 LEU H H 7.68 . 1 - 157 30 LEU HA H 4.25 . 1 - 158 30 LEU HB2 H 1.21 . 2 - 159 30 LEU HB3 H 1.51 . 2 - 160 30 LEU HG H 1.10 . 1 - 161 30 LEU HD1 H 0.29 . 2 - 162 30 LEU HD2 H 1.16 . 2 - 163 31 THR H H 8.56 . 1 - 164 31 THR HA H 4.68 . 1 - 165 31 THR HB H 4.33 . 1 - 166 31 THR HG2 H 1.12 . 1 - 167 32 LEU H H 8.76 . 1 - 168 32 LEU HA H 4.12 . 1 - 169 32 LEU HB2 H 0.98 . 2 - 170 32 LEU HB3 H 1.75 . 2 - 171 32 LEU HG H 0.66 . 1 - 172 32 LEU HD1 H 0.10 . 2 - 173 32 LEU HD2 H 0.02 . 2 - 174 33 SER H H 8.93 . 1 - 175 33 SER HA H 4.49 . 1 - 176 33 SER HB2 H 3.40 . 2 - 177 33 SER HB3 H 3.55 . 2 - 178 34 HIS H H 7.26 . 1 - 179 34 HIS HA H 4.50 . 1 - 180 34 HIS HB2 H 3.30 . 2 - 181 34 HIS HB3 H 3.78 . 2 - 182 34 HIS HD2 H 7.22 . 1 - 183 34 HIS HE1 H 8.78 . 1 - 184 35 PHE H H 9.13 . 1 - 185 35 PHE HA H 4.40 . 1 - 186 35 PHE HB2 H 3.03 . 2 - 187 35 PHE HB3 H 3.19 . 2 - 188 35 PHE HD1 H 7.23 . 1 - 189 35 PHE HD2 H 7.23 . 1 - 190 35 PHE HE1 H 7.15 . 1 - 191 35 PHE HE2 H 7.15 . 1 - 192 35 PHE HZ H 6.80 . 1 - 193 36 GLY H H 8.48 . 1 - 194 36 GLY HA2 H 3.57 . 1 - 195 37 LYS H H 7.99 . 1 - 196 37 LYS HA H 4.02 . 1 - 197 37 LYS HB2 H 1.76 . 2 - 198 37 LYS HB3 H 1.84 . 2 - 199 37 LYS HG2 H 0.92 . 2 - 200 37 LYS HG3 H 1.50 . 2 - 201 37 LYS HD2 H 1.72 . 1 - 202 37 LYS HD3 H 1.72 . 1 - 203 37 LYS HE2 H 3.05 . 1 - 204 37 LYS HE3 H 3.05 . 1 - 205 38 CYS H H 8.24 . 1 - 206 38 CYS HA H 4.40 . 1 - 207 38 CYS HB2 H 2.49 . 2 - 208 38 CYS HB3 H 3.14 . 2 - - stop_ - - loop_ - _Chem_shift_value_error - - .02 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr1375.str.corr b/train_model/shifts/bmr1375.str.corr deleted file mode 100644 index 14fd7a5..0000000 --- a/train_model/shifts/bmr1375.str.corr +++ /dev/null @@ -1,530 +0,0 @@ -data_1375 - -#Corrected using PDB structure: 2SGDI -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A 0.96 N/A N/A N/A N/A -# -#bmr1375.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr1375.str file): -#HA CA CB CO N HN -#N/A +0.96 N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A +/-0.32 N/A N/A N/A N/A -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A 0.949 N/A N/A N/A N/A -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A 0.896 N/A N/A N/A N/A -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Assignment of the 13C-NMR Spectra of Virgin and Reactive-Site Modified Turkey -Ovomucoid Third Domain -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Robertson Andrew D. . - 2 Rhyu Gyung Ihm . - 3 Westler William M. . - 4 Markley John L. . - - stop_ - - _BMRB_accession_number 1375 - _BMRB_flat_file_name bmr1375.str - _Entry_type revision - _Submission_date 1995-07-31 - _Accession_date 1996-04-13 - _Entry_origination BMRB - _NMR_STAR_version 2.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '13C chemical shifts' 64 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' - 1996-04-13 revision BMRB 'Link to the Protein Data Bank added' - 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' - 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full -; - Robertson, Andrew D., Rhyu, Gyung Ihm, Westler, William M., - Markley, John L., - "Assignment of the 13C-NMR Spectra of Virgin and Reactive-Site Modified - Turkey Ovomucoid Third Domain," - Biopolymers 29, 461-467 (1990). -; - _Citation_title -; -Assignment of the 13C-NMR Spectra of Virgin and Reactive-Site Modified Turkey -Ovomucoid Third Domain -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Robertson Andrew D. . - 2 Rhyu Gyung Ihm . - 3 Westler William M. . - 4 Markley John L. . - - stop_ - - _Journal_abbreviation Biopolymers - _Journal_volume 29 - _Page_first 461 - _Page_last 467 - _Year 1990 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_ovomucoid_third_domain - _Saveframe_category molecular_system - - _Mol_system_name 'ovomucoid third domain' - _Abbreviation_common ? - - loop_ - _Mol_system_component_name - _Mol_label - - 'ovomucoid third domain' $ovomucoid_third_domain - - stop_ - - _System_physical_state ? - _System_oligomer_state ? - _System_paramagnetic ? - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 3SGB "I Chain I, Proteinase B From Streptomyces Griseus (SGPB) (E.C. Number Not Assigned) Complex With Third Domain Of The Turkey Ovomucoid Inhibitor (OMTKY3)" . - PDB 1CHO "I Chain I, Alpha-Chymotrypsin (E.C.3.4.21.1) Complex With Turkey Ovomucoid Third Domain (OMTKY3)" . - PDB 1TUS "Ovomucoid (Reactive-Site Hydrolyzed Third Domain) (Nmr, 12 Structures)" . - PDB 1TUR "Ovomucoid (Third Domain) (Nmr, 12 Structures)" . - PDB 1OMU "Solution Structure Of Ovomucoid (Third Domain) From Domestic Turkey (298k, Ph 4.1) (Nmr, 50 Structures) (Refined Model Using Network Editing Analysis)" . - PDB 1OMT "Solution Structure Of Ovomucoid (Third Domain) From Domestic Turkey (298k, Ph 4.1) (Nmr, 50 Structures) (Standard Noesy Analysis)" . - PDB 1PPF "I Chain I, Human Leukocyte Elastase (Hle) (Neutrophil Elastase (Hne)) (E.C.3.4.21.37) Complex With The Third Domain Of Turkey Ovomucoid Inhibitor (Omtky3)" . - PDB 2OVO "Ovomucoid Third Domain" . - PDB 4OVO "Ovomucoid Third Domain Cleaved Rdi" . - PDB 1SGR "I Chain I, Leu 18 Variant Of Turkey Ovomucoid Inhibitor Third Domain Complexed With Streptomyces Griseus Proteinase B" . - PDB 1SGQ "I Chain I, Gly 18 Variant Of Turkey Ovomucoid Inhibitor Third Domain Complexed With Streptomyces Griseus Proteinase B" . - PDB 1SGP "I Chain I, Ala 18 Variant Of Turkey Ovomucoid Inhibitor Third Domain Complexed With Streptomyces Griseus Proteinase B" . - PDB 1HJA "I Chain I, Lys 18 Variant Of Turkey Ovomucoid Inhibitor Third Domain Complexed With Alpha-Chymotrypsin" . - PDB 1CSO "I Chain I, Crystal Structure Of The Omtky3 P1 Variant Omtky3-Ile18i In Complex With Sgpb" . - PDB 1CT0 "I Chain I, Crystal Structure Of The Omtky3 P1 Variant Omtky3-Ser18i In Complex With Sgpb" . - PDB 1CT2 "I Chain I, Crystal Structure Of The Omtky3 P1 Variant Omtky3-Thr18i In Complex With Sgpb" . - PDB 1CT4 "I Chain I, Crystal Structure Of The Omtky3 P1 Variant Omtky3-Val18i In Complex With Sgpb" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_ovomucoid_third_domain - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common 'ovomucoid third domain' - _Name_variant 'OMTKY3, fragment 2' - _Abbreviation_common ? - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 38 - _Mol_residue_sequence -; -EYRPLCGSDNKTYGNKCNFC -NAVVESNGTLTLSHFGKC -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 GLU 2 TYR 3 ARG 4 PRO 5 LEU - 6 CYS 7 GLY 8 SER 9 ASP 10 ASN - 11 LYS 12 THR 13 TYR 14 GLY 15 ASN - 16 LYS 17 CYS 18 ASN 19 PHE 20 CYS - 21 ASN 22 ALA 23 VAL 24 VAL 25 GLU - 26 SER 27 ASN 28 GLY 29 THR 30 LEU - 31 THR 32 LEU 33 SER 34 HIS 35 PHE - 36 GLY 37 LYS 38 CYS - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-05-28 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1CSO "I Chain I, Crystal Structure Of The Omtky3 P1Variant Omtky3-Ile18i In Complex With Sgpb" 74.51 51 100 100 3e-17 - PDB 1CT0 "I Chain I, Crystal Structure Of The Omtky3 P1Variant Omtky3-Ser18i In Complex With Sgpb" 74.51 51 100 100 3e-17 - PDB 1CT2 "I Chain I, Crystal Structure Of The Omtky3 P1Variant Omtky3-Thr18i In Complex With Sgpb" 74.51 51 100 100 3e-17 - PDB 1CT4 "I Chain I, Crystal Structure Of The Omtky3 P1Variant Omtky3-Val18i In Complex With Sgpb" 74.51 51 100 100 3e-17 - PDB 1DS2 "I Chain I, Crystal Structure OfSgpb:omtky3-Coo-Leu18i" 74.51 51 100 100 3e-17 - PDB 1HJA "I Chain I, Lys 18 Variant Of Turkey OvomucoidInhibitor Third Domain Complexed WithAlpha-Chymotrypsin" 74.51 51 100 100 3e-17 - PDB 1R0R "I Chain I, 1.1 Angstrom Resolution StructureOf The Complex Between The Protein Inhibitor, Omtky3,And The Serine Protease, Subtilisin Carlsberg" 74.51 51 100 100 3e-17 - PDB 1SGD "I Chain I, Asp 18 Variant Of TurkeyOvomucoid Inhibitor Third Domain Complexed WithStreptomyces Griseus Proteinase B At Ph 6.5" 74.51 51 100 100 3e-17 - PDB 1SGE "I Chain I, Glu 18 Variant Of TurkeyOvomucoid Inhibitor Third Domain Complexed WithStreptomyces Griseus Proteinase B At Ph 6.5" 74.51 51 100 100 3e-17 - PDB 1SGN "I Chain I, Asn 18 Variant Of TurkeyOvomucoid Inhibitor Third Domain Complexed WithStreptomyces Griseus Proteinase B" 74.51 51 100 100 3e-17 - PDB 1SGP "I Chain I, Ala 18 Variant Of Turkey OvomucoidInhibitor Third Domain Complexed With StreptomycesGriseus Proteinase B" 74.51 51 100 100 3e-17 - PDB 1SGQ "I Chain I, Gly 18 Variant Of Turkey OvomucoidInhibitor Third Domain Complexed With StreptomycesGriseus Proteinase B" 74.51 51 100 100 3e-17 - PDB 1SGR "I Chain I, Leu 18 Variant Of Turkey OvomucoidInhibitor Third Domain Complexed With StreptomycesGriseus Proteinase B" 74.51 51 100 100 3e-17 - PDB 1SGY "I Chain I, Tyr 18 Variant Of TurkeyOvomucoid Inhibitor Third Domain Complexed WithStreptomyces Griseus Proteinase B At Ph 6.5" 74.51 51 100 100 3e-17 - PDB 2SGD "I Chain I, Asp 18 Variant Of TurkeyOvomucoid Inhibitor Third Domain Complexed WithStreptomyces Griseus Proteinase B At Ph 10.7" 74.51 51 100 100 3e-17 - PDB 2SGE "I Chain I, Glu 18 Variant Of TurkeyOvomucoid Inhibitor Third Domain Complexed WithStreptomyces Griseus Proteinase B At Ph 10.7" 74.51 51 100 100 3e-17 - PDB 2SGF "I Chain I, Phe 18 Variant Of TurkeyOvomucoid Inhibitor Third Domain Complexed WithStreptomyces Griseus Proteinase B" 74.51 51 100 100 3e-17 - PDB 2SGP "I Chain I, Pro 18 Variant Of TurkeyOvomucoid Inhibitor Third Domain Complexed WithStreptomyces Griseus Proteinase B At Ph 6.5" 74.51 51 100 100 3e-17 - PDB 2SGQ "I Chain I, Gln 18 Variant Of TurkeyOvomucoid Inhibitor Third Domain Complexed WithStreptomyces Griseus Proteinase B At Ph 6.5" 74.51 51 100 100 3e-17 - PDB 3SGQ "I Chain I, Gln 18 Variant Of TurkeyOvomucoid Inhibitor Third Domain Complexed WithStreptomyces Griseus Proteinase B At Ph 10.7" 74.51 51 100 100 3e-17 - PDB 1IY5 "A Chain A, Solution Structure Of Wild TypeOmsvp3" 70.37 54 100 100 3e-17 - PDB 1CHO "I Chain I, Alpha-Chymotrypsin (E.C.3.4.21.1)Complex With Turkey Ovomucoid Third Domain (OMTKY3)" 67.86 56 100 100 3e-17 - PDB 1M8B "A Chain A, Solution Structure Of The C StateOf Turkey Ovomucoid At Ph 2.5" 67.86 56 100 100 3e-17 - PDB 1M8C "A Chain A, Solution Structure Of The T StateOf Turkey Ovomucoid At Ph 2.5" 67.86 56 100 100 3e-17 - PDB 1OMT "Solution Structure Of Ovomucoid (ThirdDomain) From Domestic Turkey (298k, Ph 4.1) (Nmr, 50Structures) (Standard Noesy Analysis)" 67.86 56 100 100 3e-17 - PDB 1OMU "Solution Structure Of Ovomucoid (ThirdDomain) From Domestic Turkey (298k, Ph 4.1) (Nmr, 50Structures) (Refined Model Using Network EditingAnalysis)" 67.86 56 100 100 3e-17 - PDB 1PPF "I Chain I, Human Leukocyte Elastase (Hle)(Neutrophil Elastase (Hne)) (E.C.3.4.21.37) ComplexWith The Third Domain Of Turkey Ovomucoid Inhibitor(Omtky3)" 67.86 56 100 100 3e-17 - PDB 1TUR "Ovomucoid (Third Domain) (Nmr, 12Structures)" 67.86 56 100 100 3e-17 - PDB 1TUS "Ovomucoid (Reactive-Site Hydrolyzed ThirdDomain) (Nmr, 12 Structures)" 67.86 56 100 100 3e-17 - PDB 2OVO "Ovomucoid Third Domain" 67.86 56 100 100 3e-17 - PDB 3SGB "I Chain I, Proteinase B From StreptomycesGriseus (SGPB) (E.C. Number Not Assigned) Complex WithThird Domain Of The Turkey Ovomucoid Inhibitor (OMTKY3)" 67.86 56 100 100 3e-17 - PDB 4OVO "Ovomucoid Third Domain Cleaved Rdi" 67.86 56 100 100 3e-17 - GenBank AAA48995.1 "ovomucoid protein" 158.33 24 100 100 10e-08 - PIR A31445 "ovomucoid, third domain - ruffed grouse(fragment)" 67.86 56 100 100 3e-17 - PIR C31444 "ovomucoid, third domain - ocellated turkey(fragment)" 67.86 56 100 100 3e-17 - PIR G31445 "ovomucoid, third domain - sage grouse(fragment)" 67.86 56 100 100 3e-17 - PIR H61589 "ovomucoid (PSTI-type proteinase inhibitor),third domain - white-eared pheasant" 67.86 56 100 100 3e-17 - PIR I31440 "ovomucoid, third domain - greater prairiechicken (fragment)" 67.86 56 100 100 3e-17 - SWISS-PROT P05586 "IOVO_TYMCU Ovomucoid" 67.86 56 100 100 3e-17 - SWISS-PROT P52245 "IOVO_CROCS Ovomucoid" 67.86 56 100 100 3e-17 - SWISS-PROT P52261 "IOVO_LOPBU Ovomucoid" 67.86 56 100 100 3e-17 - SWISS-PROT P01004 "IOVO_MELGA Ovomucoid" 20.54 185 100 100 3e-17 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Tissue - - $ovomucoid_third_domain . ? 'egg white' - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - - $ovomucoid_third_domain 'not available' - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - ? ? ? ? - - stop_ - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_condition_set_one - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 3.9 . na - temperature 303 . K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chem_shift_reference_par_set_one - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Chem_shift_units - _Chem_shift_value - - TMS C ppm 0 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_assignment_data_set_one - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_one - - stop_ - - _Sample_conditions_label $sample_condition_set_one - _Chem_shift_reference_set_label $chem_shift_reference_par_set_one - _Mol_system_component_name 'ovomucoid third domain' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 GLU CA C 56.96 . 1 - 2 1 GLU CG C 33.66 . 1 - 3 2 TYR CA C 57.16 . 1 - 4 2 TYR CB C 37.20 . 1 - 5 3 ARG CA C 57.16 . 1 - 6 3 ARG CD C 43.06 . 1 - 7 4 PRO CA C 62.16 . 1 - 8 4 PRO CD C 49.26 . 1 - 9 5 LEU CA C 54.76 . 1 - 10 5 LEU CD1 C 24.96 . 2 - 11 5 LEU CD2 C 25.36 . 2 - 12 6 CYS CA C 53.96 . 1 - 13 8 SER CA C 60.36 . 1 - 14 8 SER CB C 60.60 . 1 - 15 9 ASP CA C 52.66 . 1 - 16 10 ASN CA C 54.26 . 1 - 17 10 ASN CB C 36.30 . 1 - 18 11 LYS CA C 55.16 . 1 - 19 11 LYS CE C 41.66 . 1 - 20 12 THR CA C 62.06 . 1 - 21 12 THR CB C 67.60 . 1 - 22 12 THR CG2 C 22.96 . 1 - 23 14 GLY CA C 46.76 . 1 - 24 15 ASN CA C 51.36 . 1 - 25 16 LYS CA C 59.66 . 1 - 26 16 LYS CE C 41.86 . 1 - 27 20 CYS CA C 54.96 . 1 - 28 21 ASN CA C 55.26 . 1 - 29 22 ALA CA C 54.56 . 1 - 30 22 ALA CB C 16.90 . 1 - 31 23 VAL CA C 66.26 . 1 - 32 23 VAL CG1 C 20.36 . 2 - 33 23 VAL CG2 C 21.96 . 2 - 34 24 VAL CA C 65.46 . 1 - 35 24 VAL CG1 C 20.76 . 1 - 36 24 VAL CG2 C 20.76 . 1 - 37 25 GLU CA C 57.06 . 1 - 38 25 GLU CG C 32.76 . 1 - 39 26 SER CA C 58.56 . 1 - 40 26 SER CB C 63.00 . 1 - 41 27 ASN CA C 53.76 . 1 - 42 27 ASN CB C 35.70 . 1 - 43 28 GLY CA C 45.16 . 1 - 44 29 THR CA C 62.66 . 1 - 45 29 THR CB C 68.40 . 1 - 46 29 THR CG2 C 20.86 . 1 - 47 30 LEU CA C 54.56 . 1 - 48 30 LEU CD1 C 22.66 . 2 - 49 30 LEU CD2 C 25.66 . 2 - 50 31 THR CA C 58.66 . 1 - 51 31 THR CB C 70.20 . 1 - 52 31 THR CG2 C 20.86 . 1 - 53 32 LEU CA C 59.56 . 1 - 54 32 LEU CD1 C 23.86 . 2 - 55 32 LEU CD2 C 25.56 . 2 - 56 33 SER CA C 59.66 . 1 - 57 33 SER CB C 61.90 . 1 - 58 34 HIS CA C 54.16 . 1 - 59 35 PHE CA C 59.86 . 1 - 60 35 PHE CB C 38.20 . 1 - 61 36 GLY CA C 43.76 . 1 - 62 37 LYS CA C 55.66 . 1 - 63 37 LYS CE C 41.26 . 1 - 64 38 CYS CA C 54.26 . 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr1381.str.corr b/train_model/shifts/bmr1381.str.corr deleted file mode 100644 index a12bf4b..0000000 --- a/train_model/shifts/bmr1381.str.corr +++ /dev/null @@ -1,710 +0,0 @@ -data_1381 - -#Corrected using PDB structure: 1V6PB -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 6 Q HA 3.06 4.16 -# 8 S HA 4.64 3.28 -# 28 R HA 5.89 5.17 -# 59 R HA 4.54 3.72 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -# 33 R H 8.39 6.07 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.05 N/A N/A N/A N/A -0.01 -# -#bmr1381.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr1381.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.05 N/A N/A N/A N/A +/-0.11 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.785 N/A N/A N/A N/A 0.496 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.164 N/A N/A N/A N/A 0.392 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Two-dimensional NMR studies and secondary structure of cobrotoxin in aqueous -solution -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Yu Chin . . - 2 Lee Chang-Shin . . - 3 Chuang Li-Chin . . - 4 Shei You-Rhon . . - 5 Wang Chi Ying . - - stop_ - - _BMRB_accession_number 1381 - _BMRB_flat_file_name bmr1381.str - _Entry_type revision - _Submission_date 1995-07-31 - _Accession_date 1996-03-25 - _Entry_origination BMRB - _NMR_STAR_version 2.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 260 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' - 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' - 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full -; - Yu, Chin, Lee, Chang-Shin, Chuang, Li-Chin, Shei, You-Rhon, Wang, Chi Ying, - "Two-dimensional NMR studies and secondary structure of cobrotoxin in - aqueous solution," - Eur. J. Biochem. 193, 789-799 (1990). -; - _Citation_title -; -Two-dimensional NMR studies and secondary structure of cobrotoxin in aqueous -solution -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Yu Chin . . - 2 Lee Chang-Shin . . - 3 Chuang Li-Chin . . - 4 Shei You-Rhon . . - 5 Wang Chi Ying . - - stop_ - - _Journal_abbreviation 'Eur. J. Biochem.' - _Journal_volume 193 - _Page_first 789 - _Page_last 799 - _Year 1990 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_cobratoxin - _Saveframe_category molecular_system - - _Mol_system_name cobratoxin - _Abbreviation_common ? - - loop_ - _Mol_system_component_name - _Mol_label - - cobratoxin $cobratoxin - - stop_ - - _System_physical_state ? - _System_oligomer_state ? - _System_paramagnetic ? - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1COD "Cobrotoxin (Nmr, Average Structure)" . - PDB 1COE "Cobrotoxin (Nmr, 11 Structures)" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_cobratoxin - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common cobratoxin - _Abbreviation_common ? - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 62 - _Mol_residue_sequence -; -LECHNQQSSQTPTTTGCSGG -ETNCYKKRWRDHRGYRTERG -CGCPSVKNGIIINCCTTDRC -NN -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 LEU 2 GLU 3 CYS 4 HIS 5 ASN - 6 GLN 7 GLN 8 SER 9 SER 10 GLN - 11 THR 12 PRO 13 THR 14 THR 15 THR - 16 GLY 17 CYS 18 SER 19 GLY 20 GLY - 21 GLU 22 THR 23 ASN 24 CYS 25 TYR - 26 LYS 27 LYS 28 ARG 29 TRP 30 ARG - 31 ASP 32 HIS 33 ARG 34 GLY 35 TYR - 36 ARG 37 THR 38 GLU 39 ARG 40 GLY - 41 CYS 42 GLY 43 CYS 44 PRO 45 SER - 46 VAL 47 LYS 48 ASN 49 GLY 50 ILE - 51 ILE 52 ILE 53 ASN 54 CYS 55 CYS - 56 THR 57 THR 58 ASP 59 ARG 60 CYS - 61 ASN 62 ASN - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1COD "Cobrotoxin (Nmr, Average Structure)" 100.00 62 98 98 8e-34 - PDB 1COE "Cobrotoxin (Nmr, 11 Structures)" 100.00 62 98 98 8e-34 - EMBL CAA73097.2 "cobrotoxin [Naja atra]" 74.70 83 98 98 8e-34 - GenBank AAB25735.1 "neurotoxin, NTX [Naja naja=Formosancobra, ssp. atra, venom, Peptide, 62 aa]" 100.00 62 98 98 8e-34 - GenBank AAB01538.1 cobrotoxin 74.70 83 98 98 8e-34 - GenBank AAB03221.1 cobrotoxin' 74.70 83 98 98 8e-34 - GenBank AAB03222.1 cobrotoxin'' 74.70 83 98 98 8e-34 - GenBank AAB03223.1 cobrotoxin''' 74.70 83 98 98 8e-34 - PIR N1NJ1F "short neurotoxin 1 precursor [validated]- Chinese cobra" 74.70 83 98 98 8e-34 - SWISS-PROT P60771 "NXS1_NAJKA Cobrotoxin (CBT)" 100.00 62 98 98 8e-34 - SWISS-PROT P60770 "NXS1_NAJAT Cobrotoxin precursor (CBT)(Short neurotoxin 1)" 74.70 83 98 98 8e-34 - SWISS-PROT Q9PTT0 "NXSH_NAJNA Cobrotoxin homolog precursor" 74.70 83 98 98 8e-34 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Genus - _Species - _Strain - _Fraction - - $cobratoxin 'Chinese cobra' ? Naja 'naja (atra)' generic venom - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - - $cobratoxin 'not available' - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - ? ? ? ? - - stop_ - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_condition_set_one - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 3 . na - temperature 293 . K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chem_shift_reference_par_set_one - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Chem_shift_units - _Chem_shift_value - - DSS H ppm 0 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_assignment_data_set_one - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_one - - stop_ - - _Sample_conditions_label $sample_condition_set_one - _Chem_shift_reference_set_label $chem_shift_reference_par_set_one - _Mol_system_component_name 'cobratoxin' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 LEU HG H 1.46 . 1 - 2 1 LEU HD1 H 0.73 . 2 - 3 1 LEU HD2 H 0.61 . 2 - 4 2 GLU H H 8.26 . 1 - 5 2 GLU HA H 5.20 . 1 - 6 2 GLU HB2 H 1.75 . 1 - 7 2 GLU HB3 H 1.75 . 1 - 8 3 CYS H H 8.66 . 1 - 9 3 CYS HA H 5.04 . 1 - 10 3 CYS HB2 H 2.97 . 2 - 11 3 CYS HB3 H 2.35 . 2 - 12 4 HIS H H 9.76 . 1 - 13 4 HIS HA H 5.51 . 1 - 14 4 HIS HB2 H 2.87 . 2 - 15 4 HIS HB3 H 3.86 . 2 - 16 5 ASN H H 8.28 . 1 - 17 5 ASN HA H 4.88 . 1 - 18 5 ASN HB2 H 2.27 . 2 - 19 5 ASN HB3 H 2.70 . 2 - 20 6 GLN H H 9.33 . 1 - 21 6 GLN HA H 3.11 . 1 - 22 6 GLN HB2 H 1.96 . 1 - 23 6 GLN HB3 H 1.96 . 1 - 24 7 GLN H H 7.73 . 1 - 25 7 GLN HA H 4.42 . 1 - 26 7 GLN HB2 H 1.65 . 1 - 27 7 GLN HB3 H 1.65 . 1 - 28 8 SER H H 8.41 . 1 - 29 8 SER HA H 4.69 . 1 - 30 8 SER HB2 H 4.04 . 1 - 31 8 SER HB3 H 4.04 . 1 - 32 9 SER H H 7.76 . 1 - 33 9 SER HA H 4.45 . 1 - 34 9 SER HB2 H 3.83 . 2 - 35 9 SER HB3 H 3.38 . 2 - 36 10 GLN H H 9.24 . 1 - 37 10 GLN HA H 4.85 . 1 - 38 10 GLN HB2 H 2.29 . 1 - 39 10 GLN HB3 H 2.29 . 1 - 40 11 THR H H 8.36 . 1 - 41 11 THR HA H 4.28 . 1 - 42 11 THR HB H 3.99 . 1 - 43 11 THR HG2 H 1.30 . 1 - 44 12 PRO HG2 H 1.76 . 2 - 45 12 PRO HG3 H 2.07 . 2 - 46 12 PRO HD2 H 3.63 . 2 - 47 12 PRO HD3 H 4.02 . 2 - 48 13 THR HA H 4.82 . 1 - 49 13 THR HB H 4.54 . 1 - 50 13 THR HG2 H 1.23 . 1 - 51 14 THR H H 8.96 . 1 - 52 14 THR HA H 4.96 . 1 - 53 14 THR HB H 3.78 . 1 - 54 14 THR HG2 H 0.75 . 1 - 55 15 THR H H 8.73 . 1 - 56 15 THR HA H 4.66 . 1 - 57 15 THR HB H 3.87 . 1 - 58 15 THR HG2 H 1.06 . 1 - 59 16 GLY H H 8.35 . 1 - 60 16 GLY HA2 H 3.74 . 2 - 61 16 GLY HA3 H 4.44 . 2 - 62 17 CYS H H 8.40 . 1 - 63 17 CYS HA H 5.11 . 1 - 64 17 CYS HB2 H 2.89 . 2 - 65 17 CYS HB3 H 3.55 . 2 - 66 18 SER H H 8.90 . 1 - 67 18 SER HA H 4.54 . 1 - 68 18 SER HB2 H 3.98 . 1 - 69 18 SER HB3 H 3.98 . 1 - 70 19 GLY H H 8.83 . 1 - 71 19 GLY HA2 H 3.85 . 2 - 72 19 GLY HA3 H 4.03 . 2 - 73 20 GLY H H 8.66 . 1 - 74 20 GLY HA2 H 3.83 . 2 - 75 20 GLY HA3 H 4.06 . 2 - 76 21 GLU H H 7.78 . 1 - 77 21 GLU HA H 4.45 . 1 - 78 21 GLU HB2 H 2.27 . 1 - 79 21 GLU HB3 H 2.27 . 1 - 80 22 THR H H 8.44 . 1 - 81 22 THR HA H 4.42 . 1 - 82 22 THR HB H 4.45 . 1 - 83 22 THR HG2 H 1.26 . 1 - 84 23 ASN H H 8.01 . 1 - 85 23 ASN HA H 5.62 . 1 - 86 23 ASN HB2 H 2.41 . 2 - 87 23 ASN HB3 H 2.71 . 2 - 88 24 CYS H H 9.17 . 1 - 89 24 CYS HA H 5.69 . 1 - 90 24 CYS HB2 H 3.29 . 2 - 91 24 CYS HB3 H 2.81 . 2 - 92 25 TYR H H 8.89 . 1 - 93 25 TYR HA H 6.23 . 1 - 94 25 TYR HB2 H 2.88 . 2 - 95 25 TYR HB3 H 3.89 . 2 - 96 25 TYR HD1 H 6.75 . 1 - 97 25 TYR HD2 H 6.75 . 1 - 98 25 TYR HE1 H 6.52 . 1 - 99 25 TYR HE2 H 6.52 . 1 - 100 26 LYS H H 8.88 . 1 - 101 26 LYS HA H 5.14 . 1 - 102 26 LYS HB2 H 1.95 . 1 - 103 26 LYS HB3 H 1.95 . 1 - 104 27 LYS H H 9.92 . 1 - 105 27 LYS HA H 5.67 . 1 - 106 27 LYS HB2 H 1.88 . 2 - 107 27 LYS HB3 H 2.04 . 2 - 108 28 ARG H H 9.38 . 1 - 109 28 ARG HA H 5.94 . 1 - 110 28 ARG HB2 H 1.70 . 2 - 111 28 ARG HB3 H 1.88 . 2 - 112 28 ARG HG2 H 1.18 . 1 - 113 28 ARG HG3 H 1.18 . 1 - 114 28 ARG HD2 H 2.90 . 1 - 115 28 ARG HD3 H 2.90 . 1 - 116 28 ARG HE H 6.96 . 1 - 117 29 TRP H H 8.96 . 1 - 118 29 TRP HA H 5.27 . 1 - 119 29 TRP HB2 H 3.41 . 2 - 120 29 TRP HB3 H 3.53 . 2 - 121 29 TRP HD1 H 7.09 . 1 - 122 29 TRP HE1 H 10.29 . 1 - 123 29 TRP HE3 H 7.36 . 1 - 124 29 TRP HZ2 H 7.43 . 1 - 125 29 TRP HZ3 H 6.85 . 1 - 126 29 TRP HH2 H 7.10 . 1 - 127 30 ARG H H 8.78 . 1 - 128 30 ARG HA H 4.38 . 1 - 129 30 ARG HB2 H 1.85 . 1 - 130 30 ARG HB3 H 1.85 . 1 - 131 31 ASP H H 8.39 . 1 - 132 31 ASP HA H 4.88 . 1 - 133 31 ASP HB2 H 2.68 . 2 - 134 31 ASP HB3 H 2.84 . 2 - 135 32 HIS H H 8.84 . 1 - 136 32 HIS HA H 4.31 . 1 - 137 32 HIS HB2 H 3.37 . 2 - 138 32 HIS HB3 H 3.43 . 2 - 139 33 ARG H H 8.40 . 1 - 140 33 ARG HA H 4.28 . 1 - 141 33 ARG HB2 H 1.79 . 2 - 142 33 ARG HB3 H 1.96 . 2 - 143 33 ARG HG2 H 1.55 . 1 - 144 33 ARG HG3 H 1.55 . 1 - 145 33 ARG HD2 H 3.20 . 1 - 146 33 ARG HD3 H 3.20 . 1 - 147 33 ARG HE H 7.23 . 1 - 148 34 GLY H H 7.70 . 1 - 149 34 GLY HA2 H 3.90 . 2 - 150 34 GLY HA3 H 4.11 . 2 - 151 35 TYR H H 8.54 . 1 - 152 35 TYR HA H 4.87 . 1 - 153 35 TYR HB2 H 4.70 . 1 - 154 35 TYR HB3 H 4.70 . 1 - 155 35 TYR HD1 H 6.95 . 1 - 156 35 TYR HD2 H 6.95 . 1 - 157 35 TYR HE1 H 6.79 . 1 - 158 35 TYR HE2 H 6.79 . 1 - 159 36 ARG H H 8.97 . 1 - 160 36 ARG HA H 4.22 . 1 - 161 36 ARG HB2 H 1.69 . 1 - 162 36 ARG HB3 H 1.69 . 1 - 163 37 THR H H 7.79 . 1 - 164 37 THR HA H 5.65 . 1 - 165 37 THR HB H 3.82 . 1 - 166 37 THR HG2 H 1.17 . 1 - 167 38 GLU H H 9.59 . 1 - 168 38 GLU HA H 4.98 . 1 - 169 38 GLU HB2 H 2.30 . 2 - 170 38 GLU HB3 H 2.43 . 2 - 171 39 ARG H H 8.78 . 1 - 172 39 ARG HA H 4.29 . 1 - 173 39 ARG HB2 H 1.98 . 1 - 174 39 ARG HB3 H 1.98 . 1 - 175 40 GLY HA2 H 3.83 . 2 - 176 40 GLY HA3 H 3.94 . 2 - 177 41 CYS H H 8.71 . 1 - 178 41 CYS HA H 5.36 . 1 - 179 41 CYS HB2 H 2.94 . 2 - 180 41 CYS HB3 H 3.30 . 2 - 181 42 GLY H H 9.33 . 1 - 182 42 GLY HA2 H 3.82 . 2 - 183 42 GLY HA3 H 4.36 . 2 - 184 43 CYS H H 8.10 . 1 - 185 43 CYS HA H 4.96 . 1 - 186 43 CYS HB2 H 2.66 . 2 - 187 43 CYS HB3 H 2.88 . 2 - 188 45 SER H H 7.98 . 1 - 189 45 SER HA H 4.37 . 1 - 190 45 SER HB2 H 3.74 . 2 - 191 45 SER HB3 H 3.81 . 2 - 192 46 VAL H H 8.25 . 1 - 193 46 VAL HA H 4.39 . 1 - 194 46 VAL HB H 2.08 . 1 - 195 46 VAL HG1 H 0.78 . 2 - 196 46 VAL HG2 H 0.85 . 2 - 197 48 ASN H H 8.37 . 1 - 198 48 ASN HA H 4.48 . 1 - 199 48 ASN HB2 H 2.81 . 1 - 200 48 ASN HB3 H 2.81 . 1 - 201 49 GLY H H 8.75 . 1 - 202 49 GLY HA2 H 3.78 . 2 - 203 49 GLY HA3 H 4.29 . 2 - 204 50 ILE H H 7.69 . 1 - 205 50 ILE HA H 4.49 . 1 - 206 50 ILE HB H 1.94 . 1 - 207 50 ILE HG12 H 1.40 . 1 - 208 50 ILE HG13 H 1.40 . 1 - 209 50 ILE HG2 H 0.87 . 1 - 210 50 ILE HD1 H 0.58 . 1 - 211 51 GLU H H 8.67 . 1 - 212 51 GLU HA H 4.71 . 1 - 213 51 GLU HB2 H 2.22 . 1 - 214 51 GLU HB3 H 2.22 . 1 - 215 52 ILE H H 8.76 . 1 - 216 52 ILE HA H 5.37 . 1 - 217 52 ILE HB H 1.66 . 1 - 218 52 ILE HG12 H 1.24 . 2 - 219 52 ILE HG13 H 1.51 . 2 - 220 52 ILE HG2 H 0.95 . 1 - 221 52 ILE HD1 H 0.72 . 1 - 222 53 ASN H H 8.66 . 1 - 223 53 ASN HA H 5.14 . 1 - 224 53 ASN HB2 H 2.64 . 2 - 225 53 ASN HB3 H 2.80 . 2 - 226 54 CYS H H 9.25 . 1 - 227 54 CYS HA H 5.96 . 1 - 228 54 CYS HB2 H 3.18 . 2 - 229 54 CYS HB3 H 3.57 . 2 - 230 55 CYS H H 9.39 . 1 - 231 55 CYS HA H 5.37 . 1 - 232 55 CYS HB2 H 3.40 . 2 - 233 55 CYS HB3 H 3.74 . 2 - 234 56 THR H H 8.54 . 1 - 235 56 THR HA H 5.11 . 1 - 236 56 THR HB H 4.80 . 1 - 237 56 THR HG2 H 1.23 . 1 - 238 57 THR HA H 4.79 . 1 - 239 57 THR HB H 4.32 . 1 - 240 57 THR HG2 H 1.22 . 1 - 241 58 ASP H H 7.92 . 1 - 242 58 ASP HA H 4.86 . 1 - 243 58 ASP HB2 H 2.99 . 2 - 244 58 ASP HB3 H 3.18 . 2 - 245 59 ARG H H 9.15 . 1 - 246 59 ARG HA H 4.59 . 1 - 247 59 ARG HB2 H 1.98 . 1 - 248 59 ARG HB3 H 1.98 . 1 - 249 60 CYS H H 8.48 . 1 - 250 60 CYS HA H 4.67 . 1 - 251 60 CYS HB2 H 2.74 . 2 - 252 60 CYS HB3 H 2.92 . 2 - 253 61 ASN H H 7.96 . 1 - 254 61 ASN HA H 4.29 . 1 - 255 61 ASN HB2 H 2.10 . 1 - 256 61 ASN HB3 H 2.10 . 1 - 257 62 ASN H H 7.66 . 1 - 258 62 ASN HA H 4.12 . 1 - 259 62 ASN HB2 H 2.50 . 2 - 260 62 ASN HB3 H 2.61 . 2 - - stop_ - - loop_ - _Chem_shift_value_error - - .02 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr1397.str.corr b/train_model/shifts/bmr1397.str.corr deleted file mode 100644 index 96b9916..0000000 --- a/train_model/shifts/bmr1397.str.corr +++ /dev/null @@ -1,851 +0,0 @@ -data_1397 - -#Corrected using PDB structure: 2DGCA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.17 N/A N/A N/A N/A -0.05 -# -#bmr1397.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr1397.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.04 N/A N/A N/A N/A +/-0.06 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.522 N/A N/A N/A N/A 0.296 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.144 N/A N/A N/A N/A 0.218 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Solution structure of the DNA-binding domain of the yeast transcriptional -activator protein GCN4 -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Saudek Vladimir . . - 2 Pastore Annalisa . . - 3 'Castiglione Morelli' Maria Antoinetta . - 4 Frank Rainer . . - 5 Gausepohl Heinrich . . - 6 Gibson Toby . . - 7 Weih Falk . . - 8 Rosch Paul . . - - stop_ - - _BMRB_accession_number 1397 - _BMRB_flat_file_name bmr1397.str - _Entry_type revision - _Submission_date 1995-07-31 - _Accession_date 1996-04-13 - _Entry_origination BMRB - _NMR_STAR_version 2.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 403 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' - 1996-04-13 revision BMRB 'Link to the Protein Data Bank added' - 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' - 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full -; - Saudek, Vladimir, Pastore, Annalisa, - Castiglione Morelli, Maria Antoinetta, Frank, Rainer, - Gausepohl, Heinrich, Gibson, Toby, Weih, Falk, Rosch, Paul, - "Solution structure of the DNA-binding domain of the yeast - transcriptional activator protein GCN4," - Protein Eng. 4 (1), 3-10 (1990). -; - _Citation_title -; -Solution structure of the DNA-binding domain of the yeast transcriptional -activator protein GCN4 -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Saudek Vladimir . . - 2 Pastore Annalisa . . - 3 'Castiglione Morelli' Maria Antoinetta . - 4 Frank Rainer . . - 5 Gausepohl Heinrich . . - 6 Gibson Toby . . - 7 Weih Falk . . - 8 Rosch Paul . . - - stop_ - - _Journal_abbreviation 'Protein Eng.' - _Journal_volume 4 - _Journal_issue 1 - _Page_first 3 - _Page_last 10 - _Year 1990 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_transcriptional_regulator_GCN4 - _Saveframe_category molecular_system - - _Mol_system_name 'transcriptional regulator GCN4' - _Abbreviation_common ? - - loop_ - _Mol_system_component_name - _Mol_label - - 'transcriptional regulator GCN4' $transcriptional_regulator_GCN4 - - stop_ - - _System_physical_state ? - _System_oligomer_state ? - _System_paramagnetic ? - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 2DGC "A Chain A, Gcn4 Basic Domain, Leucine Zipper Complexed With AtfCREB Site Dna" . - PDB 1DGC "A Chain A, Gcn4 Leucine Zipper Complexed With Specific AtfCREB SITE DNA" . - PDB 1YSA "C Chain C, Gcn4 (Basic Region, Leucine Zipper) Complex With Ap-1 Dna" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_transcriptional_regulator_GCN4 - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common 'transcriptional regulator GCN4' - _Name_variant 'residues 221-281, BR-LZ' - _Abbreviation_common ? - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 61 - _Mol_residue_sequence -; -VPESSDPAALKRARNTEAAR -RSRARKLQRMKQLEDKVEEL -LSKNYHLENEVARLKKLVGE -R -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 VAL 2 PRO 3 GLU 4 SER 5 SER - 6 ASP 7 PRO 8 ALA 9 ALA 10 LEU - 11 LYS 12 ARG 13 ALA 14 ARG 15 ASN - 16 THR 17 GLU 18 ALA 19 ALA 20 ARG - 21 ARG 22 SER 23 ARG 24 ALA 25 ARG - 26 LYS 27 LEU 28 GLN 29 ARG 30 MET - 31 LYS 32 GLN 33 LEU 34 GLU 35 ASP - 36 LYS 37 VAL 38 GLU 39 GLU 40 LEU - 41 LEU 42 SER 43 LYS 44 ASN 45 TYR - 46 HIS 47 LEU 48 GLU 49 ASN 50 GLU - 51 VAL 52 ALA 53 ARG 54 LEU 55 LYS - 56 LYS 57 LEU 58 VAL 59 GLY 60 GLU - 61 ARG - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-05-28 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 2ZTA "A Chain A, GCN4 Leucine Zipper" 179.41 34 100 100 7e-11 - PDB 1ZTA "Leucine Zipper Monomer (Nmr, 20 Structures)" 174.29 35 100 100 6e-12 - PDB 1LD4 "E Chain E, Placement Of The StructuralProteins In Sindbis Virus" 107.02 57 100 100 4e-24 - PDB 1YSA "C Chain C, Gcn4 (Basic Region, Leucine Zipper)Complex With Ap-1 Dna" 107.02 57 100 100 1e-23 - PDB 1DGC "A Chain A, Gcn4 Leucine Zipper Complexed WithSpecific AtfCREB SITE DNA" 98.39 62 100 100 2e-26 - PDB 2DGC "A Chain A, Gcn4 Basic Domain, Leucine ZipperComplexed With AtfCREB Site Dna" 96.83 63 100 100 2e-26 - PDB 1NKN "A Chain A, Visualizing An Unstable CoiledCoil: The Crystal Structure Of An N-Terminal Segment OfThe Scallop Myosin Rod" 68.54 89 100 100 3e-10 - EMBL CAE52208.1 "Gcn4p [Saccharomyces cerevisiae]" 21.71 281 100 100 2e-26 - EMBL CAE52210.1 "Gcn4p [Saccharomyces cerevisiae]" 21.71 281 100 100 2e-26 - EMBL CAE52211.1 "Gcn4p [Saccharomyces cerevisiae]" 21.71 281 100 100 2e-26 - EMBL CAE52212.1 "Gcn4p [Saccharomyces cerevisiae]" 21.71 281 100 100 2e-26 - EMBL CAE52220.1 "Gcn4p [Saccharomyces cerevisiae]" 21.71 281 100 100 2e-26 - GenBank AAL09032.1 "GCN4 [Saccharomyces cerevisiae]" 174.29 35 100 100 7e-11 - GenBank AAK07887.1 "cI-GCN4 repressor fusion protein[Cloning vector pJH370]" 36.75 166 100 100 3e-10 - GenBank AAD37724.1 "PelB-IgG kappa light chain fusion protein[Cloning vector pCLZip]" 31.77 192 100 100 7e-11 - GenBank AAA34640.1 "GCN4 protein" 21.71 281 100 100 2e-26 - GenBank AAB64486.1 "Transcriptional activator of amino acidbiosynthetic genes [Saccharomyces cerevisiae]" 21.71 281 100 100 2e-26 - PIR RGBYA2 "amino acid biosynthesis regulatory protein -yeast (Saccharomyces cerevisiae)" 21.71 281 100 100 2e-26 - REF NP_010907.1 "Transcriptional activator of amino acidbiosynthetic genes in response to amino acid starvation;expression is tightly regulated at both thetranscriptional and translational levels; Gcn4p[Saccharomyces cerevisiae]" 21.71 281 100 100 2e-26 - SWISS-PROT P03069 "GCN4_YEAST General control protein GCN4 (Aminoacid biosynthesis regulatory protein)" 21.71 281 100 100 2e-26 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Genus - _Species - - ? ? ? ? ? - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - - $transcriptional_regulator_GCN4 'not available' - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - ? ? ? ? - - stop_ - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_condition_set_one - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 3.2 . na - temperature 310 . K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chem_shift_reference_par_set_one - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Chem_shift_units - _Chem_shift_value - - DSS H ppm 0 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_assignment_data_set_one - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_one - - stop_ - - _Sample_conditions_label $sample_condition_set_one - _Chem_shift_reference_set_label $chem_shift_reference_par_set_one - _Mol_system_component_name 'transcriptional regulator GCN4' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 VAL HA H 4.20 . 1 - 2 1 VAL HB H 2.33 . 1 - 3 1 VAL HG1 H 1.13 . 2 - 4 1 VAL HG2 H 1.03 . 2 - 5 2 PRO HA H 4.52 . 1 - 6 2 PRO HB2 H 2.33 . 2 - 7 2 PRO HB3 H 2.00 . 2 - 8 2 PRO HG2 H 2.08 . 2 - 9 2 PRO HG3 H 1.98 . 2 - 10 2 PRO HD2 H 3.77 . 2 - 11 2 PRO HD3 H 3.63 . 2 - 12 3 GLU H H 8.47 . 1 - 13 3 GLU HA H 4.35 . 1 - 14 3 GLU HB2 H 2.15 . 2 - 15 3 GLU HB3 H 2.03 . 2 - 16 3 GLU HG2 H 2.53 . 1 - 17 3 GLU HG3 H 2.53 . 1 - 18 4 SER H H 8.29 . 1 - 19 4 SER HA H 4.45 . 1 - 20 4 SER HB2 H 3.85 . 2 - 21 4 SER HB3 H 3.83 . 2 - 22 5 SER H H 8.26 . 1 - 23 5 SER HA H 4.48 . 1 - 24 5 SER HB2 H 3.93 . 2 - 25 5 SER HB3 H 3.85 . 2 - 26 6 ASP HA H 4.72 . 1 - 27 6 ASP HB2 H 3.07 . 2 - 28 6 ASP HB3 H 2.63 . 2 - 29 7 PRO HB2 H 2.43 . 2 - 30 7 PRO HB3 H 1.82 . 2 - 31 7 PRO HG2 H 2.22 . 1 - 32 7 PRO HG3 H 2.22 . 1 - 33 7 PRO HD2 H 3.68 . 2 - 34 7 PRO HD3 H 3.58 . 2 - 35 8 ALA H H 8.15 . 1 - 36 8 ALA HA H 4.20 . 1 - 37 8 ALA HB H 1.42 . 1 - 38 9 ALA H H 7.83 . 1 - 39 9 ALA HA H 4.18 . 1 - 40 9 ALA HB H 1.43 . 1 - 41 10 LEU H H 7.77 . 1 - 42 10 LEU HA H 4.23 . 1 - 43 10 LEU HB2 H 1.71 . 1 - 44 10 LEU HB3 H 1.71 . 1 - 45 10 LEU HG H 1.63 . 1 - 46 10 LEU HD1 H 0.90 . 2 - 47 10 LEU HD2 H 0.85 . 2 - 48 11 LYS H H 7.82 . 1 - 49 11 LYS HA H 4.10 . 1 - 50 11 LYS HB2 H 1.82 . 2 - 51 11 LYS HB3 H 1.65 . 2 - 52 11 LYS HG2 H 1.41 . 1 - 53 11 LYS HG3 H 1.41 . 1 - 54 11 LYS HD2 H 1.48 . 1 - 55 11 LYS HD3 H 1.48 . 1 - 56 11 LYS HE2 H 2.99 . 1 - 57 11 LYS HE3 H 2.99 . 1 - 58 11 LYS HZ H 7.50 . 1 - 59 12 ARG H H 7.84 . 1 - 60 12 ARG HA H 4.25 . 1 - 61 12 ARG HB2 H 1.85 . 2 - 62 12 ARG HB3 H 1.62 . 2 - 63 12 ARG HG2 H 1.63 . 1 - 64 12 ARG HG3 H 1.63 . 1 - 65 12 ARG HD2 H 3.22 . 1 - 66 12 ARG HD3 H 3.22 . 1 - 67 12 ARG HE H 7.18 . 1 - 68 13 ALA H H 8.06 . 1 - 69 13 ALA HA H 4.17 . 1 - 70 13 ALA HB H 1.46 . 1 - 71 14 ARG H H 8.18 . 1 - 72 14 ARG HA H 4.25 . 1 - 73 14 ARG HB2 H 1.83 . 2 - 74 14 ARG HB3 H 1.62 . 2 - 75 14 ARG HG2 H 1.64 . 1 - 76 14 ARG HG3 H 1.64 . 1 - 77 14 ARG HD2 H 3.21 . 1 - 78 14 ARG HD3 H 3.21 . 1 - 79 14 ARG HE H 7.17 . 1 - 80 15 ASN H H 8.34 . 1 - 81 15 ASN HA H 4.75 . 1 - 82 15 ASN HB2 H 2.92 . 2 - 83 15 ASN HB3 H 2.88 . 2 - 84 15 ASN HD21 H 6.79 . 2 - 85 15 ASN HD22 H 7.42 . 2 - 86 16 THR H H 8.13 . 1 - 87 16 THR HA H 4.37 . 1 - 88 16 THR HB H 4.25 . 1 - 89 16 THR HG2 H 1.27 . 1 - 90 17 GLU H H 8.29 . 1 - 91 17 GLU HA H 4.22 . 1 - 92 17 GLU HB2 H 2.11 . 1 - 93 17 GLU HB3 H 2.11 . 1 - 94 17 GLU HG2 H 2.50 . 1 - 95 17 GLU HG3 H 2.50 . 1 - 96 18 ALA H H 8.17 . 1 - 97 18 ALA HA H 4.17 . 1 - 98 18 ALA HB H 1.41 . 1 - 99 19 ALA H H 8.02 . 1 - 100 19 ALA HA H 4.18 . 1 - 101 19 ALA HB H 1.46 . 1 - 102 20 ARG H H 8.07 . 1 - 103 20 ARG HA H 4.22 . 1 - 104 20 ARG HB2 H 1.80 . 2 - 105 20 ARG HB3 H 1.78 . 2 - 106 20 ARG HG2 H 1.65 . 1 - 107 20 ARG HG3 H 1.65 . 1 - 108 20 ARG HD2 H 3.22 . 1 - 109 20 ARG HD3 H 3.22 . 1 - 110 20 ARG HE H 7.30 . 1 - 111 21 ARG H H 8.18 . 1 - 112 21 ARG HA H 4.25 . 1 - 113 21 ARG HB2 H 1.83 . 2 - 114 21 ARG HB3 H 1.74 . 2 - 115 21 ARG HG2 H 1.64 . 1 - 116 21 ARG HG3 H 1.64 . 1 - 117 21 ARG HD2 H 3.22 . 1 - 118 21 ARG HD3 H 3.22 . 1 - 119 21 ARG HE H 7.30 . 1 - 120 22 SER H H 8.14 . 1 - 121 22 SER HA H 4.35 . 1 - 122 22 SER HB2 H 3.97 . 2 - 123 22 SER HB3 H 3.89 . 2 - 124 23 ARG H H 8.18 . 1 - 125 23 ARG HA H 4.25 . 1 - 126 23 ARG HB2 H 1.83 . 2 - 127 23 ARG HB3 H 1.74 . 2 - 128 23 ARG HG2 H 1.64 . 1 - 129 23 ARG HG3 H 1.64 . 1 - 130 23 ARG HD2 H 3.21 . 1 - 131 23 ARG HD3 H 3.21 . 1 - 132 23 ARG HE H 7.30 . 1 - 133 24 ALA H H 8.08 . 1 - 134 24 ALA HA H 4.18 . 1 - 135 24 ALA HB H 1.42 . 1 - 136 25 ARG H H 8.29 . 1 - 137 25 ARG HA H 4.45 . 1 - 138 25 ARG HB2 H 1.84 . 2 - 139 25 ARG HB3 H 1.78 . 2 - 140 25 ARG HG2 H 1.66 . 1 - 141 25 ARG HG3 H 1.66 . 1 - 142 25 ARG HD2 H 3.21 . 1 - 143 25 ARG HD3 H 3.21 . 1 - 144 25 ARG HE H 7.30 . 1 - 145 26 LYS H H 8.24 . 1 - 146 26 LYS HA H 4.17 . 1 - 147 26 LYS HB2 H 1.77 . 2 - 148 26 LYS HB3 H 1.81 . 2 - 149 26 LYS HG2 H 1.46 . 1 - 150 26 LYS HG3 H 1.46 . 1 - 151 26 LYS HD2 H 1.66 . 1 - 152 26 LYS HD3 H 1.66 . 1 - 153 26 LYS HE2 H 3.00 . 1 - 154 26 LYS HE3 H 3.00 . 1 - 155 26 LYS HZ H 7.40 . 1 - 156 27 LEU H H 8.11 . 1 - 157 27 LEU HA H 4.40 . 1 - 158 27 LEU HB2 H 1.71 . 2 - 159 27 LEU HB3 H 1.60 . 2 - 160 27 LEU HG H 1.23 . 1 - 161 27 LEU HD1 H 0.90 . 2 - 162 27 LEU HD2 H 0.85 . 2 - 163 28 GLN H H 7.85 . 1 - 164 28 GLN HA H 4.43 . 1 - 165 28 GLN HB2 H 2.52 . 1 - 166 28 GLN HB3 H 2.52 . 1 - 167 28 GLN HG2 H 2.98 . 2 - 168 28 GLN HG3 H 2.17 . 2 - 169 28 GLN HE21 H 7.42 . 2 - 170 28 GLN HE22 H 6.78 . 2 - 171 29 ARG H H 7.98 . 1 - 172 29 ARG HA H 4.23 . 1 - 173 29 ARG HB2 H 1.80 . 2 - 174 29 ARG HB3 H 1.75 . 2 - 175 29 ARG HG2 H 1.68 . 1 - 176 29 ARG HG3 H 1.68 . 1 - 177 29 ARG HD2 H 3.24 . 1 - 178 29 ARG HD3 H 3.24 . 1 - 179 29 ARG HE H 7.30 . 1 - 180 29 ARG HH11 H 6.67 . 1 - 181 29 ARG HH12 H 6.67 . 1 - 182 29 ARG HH21 H 6.67 . 1 - 183 29 ARG HH22 H 6.67 . 1 - 184 30 MET H H 8.37 . 1 - 185 30 MET HA H 4.05 . 1 - 186 30 MET HB2 H 2.36 . 2 - 187 30 MET HB3 H 2.35 . 2 - 188 30 MET HG2 H 2.58 . 2 - 189 30 MET HG3 H 2.53 . 2 - 190 30 MET HE H 2.07 . 1 - 191 31 LYS HA H 4.07 . 1 - 192 31 LYS HB2 H 1.98 . 1 - 193 31 LYS HB3 H 1.98 . 1 - 194 31 LYS HG2 H 1.55 . 1 - 195 31 LYS HG3 H 1.55 . 1 - 196 31 LYS HD2 H 1.69 . 1 - 197 31 LYS HD3 H 1.69 . 1 - 198 31 LYS HE2 H 3.03 . 1 - 199 31 LYS HE3 H 3.03 . 1 - 200 32 GLN H H 7.98 . 1 - 201 32 GLN HA H 4.11 . 1 - 202 32 GLN HB2 H 2.28 . 2 - 203 32 GLN HB3 H 2.15 . 2 - 204 32 GLN HG2 H 2.54 . 2 - 205 32 GLN HG3 H 2.42 . 2 - 206 32 GLN HE21 H 7.42 . 2 - 207 32 GLN HE22 H 6.78 . 2 - 208 33 LEU H H 8.22 . 1 - 209 33 LEU HA H 4.18 . 1 - 210 33 LEU HB2 H 1.82 . 2 - 211 33 LEU HB3 H 1.77 . 2 - 212 33 LEU HG H 1.40 . 1 - 213 34 GLU H H 8.42 . 1 - 214 34 GLU HA H 3.96 . 1 - 215 34 GLU HB2 H 2.28 . 2 - 216 34 GLU HB3 H 2.12 . 2 - 217 34 GLU HG2 H 2.64 . 2 - 218 34 GLU HG3 H 2.43 . 2 - 219 35 ASP H H 8.46 . 1 - 220 35 ASP HA H 4.45 . 1 - 221 35 ASP HB2 H 3.03 . 2 - 222 35 ASP HB3 H 2.88 . 2 - 223 36 LYS H H 8.05 . 1 - 224 36 LYS HA H 4.18 . 1 - 225 36 LYS HB2 H 2.07 . 1 - 226 36 LYS HB3 H 2.07 . 1 - 227 36 LYS HG2 H 1.57 . 1 - 228 36 LYS HG3 H 1.57 . 1 - 229 36 LYS HD2 H 1.59 . 1 - 230 36 LYS HD3 H 1.59 . 1 - 231 36 LYS HE2 H 2.95 . 1 - 232 36 LYS HE3 H 2.95 . 1 - 233 37 VAL H H 8.37 . 1 - 234 37 VAL HA H 3.43 . 1 - 235 37 VAL HB H 2.30 . 1 - 236 37 VAL HG1 H 1.05 . 2 - 237 37 VAL HG2 H 0.88 . 2 - 238 38 GLU H H 7.84 . 1 - 239 38 GLU HA H 4.04 . 1 - 240 38 GLU HB2 H 2.30 . 2 - 241 38 GLU HB3 H 2.25 . 2 - 242 38 GLU HG2 H 2.67 . 2 - 243 38 GLU HG3 H 2.60 . 2 - 244 39 GLU H H 8.25 . 1 - 245 39 GLU HA H 4.17 . 1 - 246 39 GLU HB2 H 2.32 . 2 - 247 39 GLU HB3 H 2.24 . 2 - 248 39 GLU HG2 H 2.68 . 1 - 249 39 GLU HG3 H 2.68 . 1 - 250 40 LEU H H 8.68 . 1 - 251 40 LEU HA H 4.03 . 1 - 252 40 LEU HB2 H 2.12 . 2 - 253 40 LEU HB3 H 1.89 . 2 - 254 40 LEU HG H 1.27 . 1 - 255 40 LEU HD1 H 0.93 . 2 - 256 40 LEU HD2 H 0.83 . 2 - 257 41 LEU H H 8.88 . 1 - 258 41 LEU HA H 4.03 . 1 - 259 41 LEU HB2 H 1.93 . 2 - 260 41 LEU HB3 H 1.77 . 2 - 261 41 LEU HG H 1.49 . 1 - 262 41 LEU HD1 H 0.91 . 2 - 263 41 LEU HD2 H 0.83 . 2 - 264 42 SER H H 7.72 . 1 - 265 42 SER HA H 4.35 . 1 - 266 42 SER HB2 H 4.09 . 1 - 267 42 SER HB3 H 4.09 . 1 - 268 43 LYS H H 8.28 . 1 - 269 43 LYS HA H 4.20 . 1 - 270 43 LYS HB2 H 1.95 . 2 - 271 43 LYS HB3 H 1.85 . 2 - 272 43 LYS HG2 H 1.70 . 1 - 273 43 LYS HG3 H 1.70 . 1 - 274 43 LYS HD2 H 1.47 . 1 - 275 43 LYS HD3 H 1.47 . 1 - 276 43 LYS HE2 H 3.00 . 1 - 277 43 LYS HE3 H 3.00 . 1 - 278 44 ASN H H 8.79 . 1 - 279 44 ASN HB2 H 3.24 . 2 - 280 44 ASN HB3 H 2.72 . 2 - 281 44 ASN HD21 H 7.49 . 2 - 282 44 ASN HD22 H 6.30 . 2 - 283 45 TYR H H 8.32 . 1 - 284 45 TYR HA H 4.37 . 1 - 285 45 TYR HB2 H 3.28 . 2 - 286 45 TYR HB3 H 3.18 . 2 - 287 45 TYR HD1 H 7.08 . 1 - 288 45 TYR HD2 H 7.08 . 1 - 289 45 TYR HE1 H 6.83 . 1 - 290 45 TYR HE2 H 6.83 . 1 - 291 46 HIS H H 8.03 . 1 - 292 46 HIS HA H 4.38 . 1 - 293 46 HIS HB2 H 3.47 . 1 - 294 46 HIS HB3 H 3.47 . 1 - 295 46 HIS HD2 H 7.38 . 1 - 296 46 HIS HE1 H 8.67 . 1 - 297 47 LEU H H 8.73 . 1 - 298 47 LEU HA H 4.06 . 1 - 299 47 LEU HB2 H 2.18 . 2 - 300 47 LEU HB3 H 1.91 . 2 - 301 47 LEU HG H 1.85 . 1 - 302 47 LEU HD1 H 0.99 . 2 - 303 47 LEU HD2 H 0.89 . 2 - 304 48 GLU H H 8.82 . 1 - 305 48 GLU HA H 3.97 . 1 - 306 48 GLU HB2 H 2.27 . 2 - 307 48 GLU HB3 H 2.10 . 2 - 308 48 GLU HG2 H 2.50 . 1 - 309 48 GLU HG3 H 2.50 . 1 - 310 49 ASN H H 7.78 . 1 - 311 49 ASN HA H 4.45 . 1 - 312 49 ASN HB2 H 2.82 . 2 - 313 49 ASN HB3 H 2.63 . 2 - 314 49 ASN HD21 H 7.28 . 2 - 315 49 ASN HD22 H 6.16 . 2 - 316 50 GLU H H 8.03 . 1 - 317 50 GLU HA H 4.17 . 1 - 318 50 GLU HB2 H 2.20 . 1 - 319 50 GLU HB3 H 2.20 . 1 - 320 50 GLU HG2 H 2.45 . 1 - 321 50 GLU HG3 H 2.45 . 1 - 322 51 VAL H H 8.59 . 1 - 323 51 VAL HA H 3.41 . 1 - 324 51 VAL HB H 2.15 . 1 - 325 51 VAL HG1 H 1.01 . 2 - 326 51 VAL HG2 H 0.84 . 2 - 327 52 ALA H H 7.75 . 1 - 328 52 ALA HA H 4.02 . 1 - 329 52 ALA HB H 1.50 . 1 - 330 53 ARG H H 7.80 . 1 - 331 53 ARG HA H 4.03 . 1 - 332 53 ARG HB2 H 1.95 . 1 - 333 53 ARG HB3 H 1.95 . 1 - 334 53 ARG HG2 H 1.77 . 2 - 335 53 ARG HG3 H 1.55 . 2 - 336 53 ARG HD2 H 3.25 . 2 - 337 53 ARG HD3 H 3.19 . 2 - 338 53 ARG HE H 7.33 . 1 - 339 53 ARG HH11 H 6.67 . 1 - 340 53 ARG HH12 H 6.67 . 1 - 341 53 ARG HH21 H 6.67 . 1 - 342 53 ARG HH22 H 6.67 . 1 - 343 54 LEU H H 8.43 . 1 - 344 54 LEU HA H 4.04 . 1 - 345 54 LEU HB2 H 1.80 . 1 - 346 54 LEU HB3 H 1.80 . 1 - 347 54 LEU HG H 1.32 . 1 - 348 54 LEU HD1 H 1.01 . 2 - 349 54 LEU HD2 H 0.83 . 2 - 350 55 LYS H H 8.79 . 1 - 351 55 LYS HA H 3.84 . 1 - 352 55 LYS HB2 H 1.82 . 2 - 353 55 LYS HB3 H 1.76 . 2 - 354 55 LYS HG2 H 1.62 . 1 - 355 55 LYS HG3 H 1.62 . 1 - 356 55 LYS HD2 H 1.60 . 1 - 357 55 LYS HD3 H 1.60 . 1 - 358 55 LYS HE2 H 3.91 . 2 - 359 55 LYS HE3 H 2.83 . 2 - 360 56 LYS H H 7.32 . 1 - 361 56 LYS HA H 4.12 . 1 - 362 56 LYS HB2 H 1.98 . 2 - 363 56 LYS HB3 H 1.94 . 2 - 364 56 LYS HG2 H 1.60 . 1 - 365 56 LYS HG3 H 1.60 . 1 - 366 56 LYS HD2 H 1.81 . 1 - 367 56 LYS HD3 H 1.81 . 1 - 368 56 LYS HE2 H 3.00 . 1 - 369 56 LYS HE3 H 3.00 . 1 - 370 57 LEU H H 7.61 . 1 - 371 57 LEU HA H 4.21 . 1 - 372 57 LEU HB2 H 1.98 . 2 - 373 57 LEU HB3 H 1.82 . 2 - 374 57 LEU HG H 1.63 . 1 - 375 57 LEU HD1 H 0.94 . 2 - 376 57 LEU HD2 H 0.90 . 2 - 377 58 VAL H H 7.88 . 1 - 378 58 VAL HA H 3.94 . 1 - 379 58 VAL HB H 2.18 . 1 - 380 58 VAL HG1 H 1.02 . 2 - 381 58 VAL HG2 H 0.94 . 2 - 382 59 GLY H H 7.85 . 1 - 383 59 GLY HA2 H 4.10 . 2 - 384 59 GLY HA3 H 3.92 . 2 - 385 60 GLU H H 8.31 . 1 - 386 60 GLU HA H 4.22 . 1 - 387 60 GLU HB2 H 2.15 . 2 - 388 60 GLU HB3 H 2.00 . 2 - 389 60 GLU HG2 H 2.57 . 1 - 390 60 GLU HG3 H 2.57 . 1 - 391 61 ARG H H 8.07 . 1 - 392 61 ARG HA H 4.22 . 1 - 393 61 ARG HB2 H 1.92 . 2 - 394 61 ARG HB3 H 1.77 . 2 - 395 61 ARG HG2 H 1.68 . 1 - 396 61 ARG HG3 H 1.68 . 1 - 397 61 ARG HD2 H 3.22 . 1 - 398 61 ARG HD3 H 3.22 . 1 - 399 61 ARG HE H 7.19 . 1 - 400 61 ARG HH11 H 6.67 . 1 - 401 61 ARG HH12 H 6.67 . 1 - 402 61 ARG HH21 H 6.67 . 1 - 403 61 ARG HH22 H 6.67 . 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr1442.str.corr b/train_model/shifts/bmr1442.str.corr deleted file mode 100644 index 7e3945b..0000000 --- a/train_model/shifts/bmr1442.str.corr +++ /dev/null @@ -1,536 +0,0 @@ -data_1442 - -#Corrected using PDB structure: 2A3GA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 7 C HA 5.06 4.26 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.15 N/A N/A N/A N/A 0.00 -# -#bmr1442.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr1442.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.08 N/A N/A N/A N/A +/-0.12 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.726 N/A N/A N/A N/A 0.262 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.176 N/A N/A N/A N/A 0.254 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -2D 1H NMR Studies of Monomeric Insulin -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Higgins Kerry A. . - 2 Craik David J. . - 3 Hall Jon G. . - - stop_ - - _BMRB_accession_number 1442 - _BMRB_flat_file_name bmr1442.str - _Entry_type revision - _Submission_date 1995-07-31 - _Accession_date 1996-04-13 - _Entry_origination BMRB - _NMR_STAR_version 2.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 109 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' - 1996-04-13 revision BMRB 'Link to the Protein Data Bank added' - 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' - 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full -; - Higgins, Kerry A., Craik, David J., Hall, Jon G., - "2D 1H NMR Studies of Monomeric Insulin," - Biochem. Int. 22 (4), 627-637 (1990). -; - _Citation_title -; -2D 1H NMR Studies of Monomeric Insulin -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Higgins Kerry A. . - 2 Craik David J. . - 3 Hall Jon G. . - - stop_ - - _Journal_abbreviation 'Biochem. Int.' - _Journal_volume 22 - _Journal_issue 4 - _Page_first 627 - _Page_last 637 - _Year 1990 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_insulin_A_chain - _Saveframe_category molecular_system - - _Mol_system_name 'insulin A chain' - _Abbreviation_common ? - - loop_ - _Mol_system_component_name - _Mol_label - - 'insulin A chain' $insulin_A_chain - - stop_ - - _System_physical_state ? - _System_oligomer_state ? - _System_paramagnetic ? - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1PID "A Chain A, Bovine Despentapeptide Insulin" . - PDB 1CPH "A Chain A, Insulin (Cubic) In 0.1m Sodium Salt Solution At Ph10" . - PDB 1DPH "A Chain A, Insulin (Cubic) In 0.1m Sodium Salt Solution At Ph11" . - PDB 1BPH "A Chain A, Insulin (Cubic) In 0.1m Sodium Salt Solution At Ph9" . - PDB 1APH "A Chain A, Insulin (Cubic) In 0.1m Sodium Salt Solution At Ph7" . - PDB 2INS "A Chain A, Des-Phe B1 Insulin" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_insulin_A_chain - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common 'insulin A chain' - _Abbreviation_common ? - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 21 - _Mol_residue_sequence -; -GIVEQCCASVCSLYQLENYC -N -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 GLY 2 ILE 3 VAL 4 GLU 5 GLN - 6 CYS 7 CYS 8 ALA 9 SER 10 VAL - 11 CYS 12 SER 13 LEU 14 TYR 15 GLN - 16 LEU 17 GLU 18 ASN 19 TYR 20 CYS - 21 ASN - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1APH "A Chain A, Insulin (Cubic) In 0.1m Sodium SaltSolution At Ph7" 100.00 21 100 100 8e-06 - PDB 1BPH "A Chain A, Insulin (Cubic) In 0.1m Sodium SaltSolution At Ph9" 100.00 21 100 100 8e-06 - PDB 1CPH "A Chain A, Insulin (Cubic) In 0.1m Sodium SaltSolution At Ph10" 100.00 21 100 100 8e-06 - PDB 1DPH "A Chain A, Insulin (Cubic) In 0.1m Sodium SaltSolution At Ph11" 100.00 21 100 100 8e-06 - PDB 1PID "A Chain A, Bovine Despentapeptide Insulin" 100.00 21 100 100 8e-06 - PDB 2INS "A Chain A, Des-Phe B1 Insulin" 100.00 21 100 100 8e-06 - GenBank AAA30722.1 preproinsulin 20.00 105 100 100 8e-06 - PIR A59151 "insulin precursor - jack bean (fragments)" 41.18 51 100 100 8e-06 - PIR INCMA "insulin - Arabian camel (tentative sequence)" 41.18 51 100 100 8e-06 - PIR IPBO "insulin precursor - bovine" 20.00 105 100 100 8e-06 - PRF 550085A insulin 41.18 51 100 100 8e-06 - PRF 721138A insulin 41.18 51 100 100 8e-06 - REF NP_776351.1 "insulin [Bos taurus]" 20.00 105 100 100 8e-06 - SWISS-PROT ? "P01320_2 [Segment 2 of 2] Insulin" 100.00 21 100 100 8e-06 - SWISS-PROT P01317 "INS_BOVIN Insulin precursor" 20.00 105 100 100 8e-06 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Genus - _Species - _Strain - _Tissue - - $insulin_A_chain cow ? Bos primigenius generic pancreas - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - - $insulin_A_chain 'not available' - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - ? ? ? ? - - stop_ - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_condition_set_one - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 2.6 . na - temperature 298 . K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chem_shift_reference_par_set_one - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Chem_shift_units - _Chem_shift_value - - DSS H ppm 0 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_assignment_data_set_one - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_one - - stop_ - - _Sample_conditions_label $sample_condition_set_one - _Chem_shift_reference_set_label $chem_shift_reference_par_set_one - _Mol_system_component_name 'insulin A chain' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 GLY HA2 H 4.25 . 2 - 2 1 GLY HA3 H 4.16 . 2 - 3 2 ILE H H 8.55 . 1 - 4 2 ILE HA H 4.04 . 1 - 5 2 ILE HB H 1.80 . 1 - 6 2 ILE HG12 H 1.32 . 1 - 7 2 ILE HG13 H 1.32 . 1 - 8 2 ILE HG2 H 1.05 . 1 - 9 2 ILE HD1 H 0.72 . 1 - 10 3 VAL H H 8.18 . 1 - 11 3 VAL HA H 3.68 . 1 - 12 3 VAL HB H 2.10 . 1 - 13 3 VAL HG1 H 1.06 . 1 - 14 3 VAL HG2 H 1.06 . 1 - 15 4 GLU H H 8.27 . 1 - 16 4 GLU HA H 4.32 . 1 - 17 4 GLU HB2 H 2.14 . 2 - 18 4 GLU HB3 H 2.19 . 2 - 19 4 GLU HG2 H 2.56 . 1 - 20 4 GLU HG3 H 2.56 . 1 - 21 5 GLN H H 8.26 . 1 - 22 5 GLN HA H 4.14 . 1 - 23 5 GLN HB2 H 2.32 . 1 - 24 5 GLN HB3 H 2.32 . 1 - 25 5 GLN HG2 H 2.48 . 1 - 26 5 GLN HG3 H 2.48 . 1 - 27 5 GLN HE21 H 6.68 . 2 - 28 5 GLN HE22 H 7.57 . 2 - 29 6 CYS H H 8.78 . 1 - 30 6 CYS HA H 4.92 . 1 - 31 7 CYS HA H 5.21 . 1 - 32 7 CYS HB2 H 3.15 . 1 - 33 7 CYS HB3 H 3.15 . 1 - 34 8 ALA H H 8.17 . 1 - 35 8 ALA HA H 4.40 . 1 - 36 9 SER H H 8.60 . 1 - 37 9 SER HA H 4.78 . 1 - 38 9 SER HB2 H 4.08 . 2 - 39 9 SER HB3 H 4.22 . 2 - 40 10 VAL H H 7.95 . 1 - 41 10 VAL HA H 4.61 . 1 - 42 10 VAL HB H 1.96 . 1 - 43 10 VAL HG1 H 0.81 . 1 - 44 10 VAL HG2 H 0.81 . 1 - 45 11 CYS H H 7.40 . 1 - 46 11 CYS HA H 5.03 . 1 - 47 11 CYS HB2 H 3.08 . 1 - 48 11 CYS HB3 H 3.08 . 1 - 49 12 SER H H 8.60 . 1 - 50 12 SER HA H 4.72 . 1 - 51 12 SER HB2 H 3.97 . 2 - 52 12 SER HB3 H 4.36 . 2 - 53 13 LEU H H 8.15 . 1 - 54 13 LEU HA H 4.13 . 1 - 55 13 LEU HB2 H 2.14 . 1 - 56 13 LEU HB3 H 2.14 . 1 - 57 14 TYR H H 8.42 . 1 - 58 14 TYR HA H 4.32 . 1 - 59 14 TYR HB2 H 3.09 . 1 - 60 14 TYR HB3 H 3.09 . 1 - 61 14 TYR HD1 H 7.16 . 1 - 62 14 TYR HD2 H 7.16 . 1 - 63 14 TYR HE1 H 6.87 . 1 - 64 14 TYR HE2 H 6.87 . 1 - 65 15 GLN H H 7.62 . 1 - 66 15 GLN HA H 4.04 . 1 - 67 15 GLN HB2 H 2.09 . 1 - 68 15 GLN HB3 H 2.09 . 1 - 69 15 GLN HG2 H 2.46 . 2 - 70 15 GLN HG3 H 2.34 . 2 - 71 15 GLN HE21 H 7.03 . 2 - 72 15 GLN HE22 H 7.58 . 2 - 73 16 LEU H H 8.09 . 1 - 74 16 LEU HA H 4.32 . 1 - 75 16 LEU HB2 H 1.76 . 1 - 76 16 LEU HB3 H 1.76 . 1 - 77 16 LEU HG H 1.87 . 1 - 78 16 LEU HD1 H 0.98 . 1 - 79 16 LEU HD2 H 0.98 . 1 - 80 17 GLU H H 8.27 . 1 - 81 17 GLU HA H 4.32 . 1 - 82 17 GLU HB2 H 2.16 . 1 - 83 17 GLU HB3 H 2.16 . 1 - 84 17 GLU HG2 H 2.22 . 1 - 85 17 GLU HG3 H 2.22 . 1 - 86 18 ASN H H 7.54 . 1 - 87 18 ASN HA H 4.50 . 1 - 88 18 ASN HB2 H 2.56 . 2 - 89 18 ASN HB3 H 2.65 . 2 - 90 18 ASN HD21 H 6.41 . 2 - 91 18 ASN HD22 H 7.25 . 2 - 92 19 TYR H H 8.07 . 1 - 93 19 TYR HA H 4.06 . 1 - 94 19 TYR HB2 H 3.48 . 2 - 95 19 TYR HB3 H 3.16 . 2 - 96 19 TYR HD1 H 7.40 . 1 - 97 19 TYR HD2 H 7.40 . 1 - 98 19 TYR HE1 H 6.87 . 1 - 99 19 TYR HE2 H 6.87 . 1 - 100 20 CYS H H 7.56 . 1 - 101 20 CYS HA H 4.88 . 1 - 102 20 CYS HB2 H 2.89 . 2 - 103 20 CYS HB3 H 3.26 . 2 - 104 21 ASN H H 8.12 . 1 - 105 21 ASN HA H 4.83 . 1 - 106 21 ASN HB2 H 2.89 . 2 - 107 21 ASN HB3 H 2.99 . 2 - 108 21 ASN HD21 H 6.98 . 2 - 109 21 ASN HD22 H 7.54 . 2 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr15064.str.corr b/train_model/shifts/bmr15064.str.corr deleted file mode 100644 index 2d6f695..0000000 --- a/train_model/shifts/bmr15064.str.corr +++ /dev/null @@ -1,3006 +0,0 @@ -data_15064 - -#Corrected using PDB structure: 1TPH2 -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -#227 D C 172.29 177.46 -#248 H C 179.41 174.01 -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -#212 V N 130.70 118.93 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -# 97 E H 10.76 8.44 -#209 G H 9.31 7.29 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A 0.27 0.49 0.22 -0.82 -0.02 -# -#bmr15064.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr15064.str file): -#HA CA CB CO N HN -#N/A +0.38 +0.38 +0.22 -0.82 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A +/-0.10 +/-0.12 +/-0.10 +/-0.23 +/-0.05 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A 0.980 0.995 0.810 0.887 0.652 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A 0.755 0.861 0.767 1.727 0.361 -# - - - -save_entry_information - _Saveframe_category entry_information - - _Entry_title "apo-WT chicken Triosephosphate Isomerase (TIM)" - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Kempf James G. . - 2 Jung Ju-yeon . . - 3 Ragain Christina . . - 4 Sampson Nicole S. . - 5 Loria Pat . . - - stop_ - - _BMRB_accession_number 15064 - _BMRB_flat_file_name bmr15064.str - _Entry_type new - _Submission_date 2006-12-05 - _Accession_date 2006-12-05 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details "apo-WT chicken Triosephosphate Isomerase (TIM)" - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - heteronucl_NOEs 2 - heteronucl_T1_relaxation 2 - heteronucl_T2_relaxation 2 - - stop_ - - loop_ - _Data_type - _Data_type_count - - "13C chemical shifts" 688 - "1H chemical shifts" 226 - "15N chemical shifts" 226 - "heteronuclear NOE values" 362 - "T1 relaxation values" 362 - "T2 relaxation values" 362 - - stop_ - - loop_ - _Related_BMRB_accession_number - _Relationship - - 15065 "2-PGA-bound WT cTIM" - 15066 "apo PGG/GGG cTIM" - 15067 "2-PGA-bound PGG/GGG cTIM" - - stop_ - -save_ - - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title "Dynamic Requirements for a Functional Protein Hinge" - _Citation_status submitted - _Citation_type journal - _PubMed_ID ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Kempf James G. . - 2 Jung Ju-yeon . . - 3 Ragain Christina . . - 4 Sampson Nicole S. . - 5 Loria Pat . . - - stop_ - - _Journal_abbreviation "J. Mol. Biol." - _Journal_name_full ? - _Journal_volume ? - _Journal_issue ? - _Journal_CSD ? - _Page_first ? - _Page_last ? - _Year ? - - loop_ - _Keyword - - "Enzyme catalysis" - "Loop motion" - "Protein hinge" - "Protein dynamics" - "NMR spectroscopy" - "Triosephosphate isomerase" - - stop_ - -save_ - - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name "WT cTIM homodimer" - _Abbreviation_common "WT cTIM homodimer" - _Enzyme_commission_number 5.3.1.1 - - loop_ - _Mol_system_component_name - _Mol_label - - "WT TIM chain 1" $triosephosphate_isomerase - "WT TIM chain 2" $triosephosphate_isomerase - - stop_ - - _System_molecular_weight 53200 - _System_physical_state native - _System_oligomer_state dimer - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_relation_type - _Database_entry_details - - PDB 1TIM ? ? ? - - stop_ - -save_ - - -save_triosephosphate_isomerase - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common triosephosphate_isomerase - _Molecular_mass 26620 - _Mol_thiol_state "all free" - _Residue_count 248 - _Mol_residue_sequence -; -MAPRKFFVGGNWKMNGDKKS -LGELIHTLNGAKLSADTEVV -CGAPSIYLDFARQKLDAKIG -VAAQNCYKVPKGAFTGEISP -AMIKDIGAAWVILGHSERRH -VFGESDELIGQKVAHALAEG -LGVIACIGEKLDEREAGITE -KVVFEQTKAIADNVKDWSKV -VLAYEPVWAIGTGKTATPQQ -AQEVHEKLRGWLKSHVSDAV -AQSTRIIYGGSVTGGNCKEL -ASQHDVDGFLVGGASLKPEF -VDIINAKH -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 ALA 3 PRO 4 ARG 5 LYS - 6 PHE 7 PHE 8 VAL 9 GLY 10 GLY - 11 ASN 12 TRP 13 LYS 14 MET 15 ASN - 16 GLY 17 ASP 18 LYS 19 LYS 20 SER - 21 LEU 22 GLY 23 GLU 24 LEU 25 ILE - 26 HIS 27 THR 28 LEU 29 ASN 30 GLY - 31 ALA 32 LYS 33 LEU 34 SER 35 ALA - 36 ASP 37 THR 38 GLU 39 VAL 40 VAL - 41 CYS 42 GLY 43 ALA 44 PRO 45 SER - 46 ILE 47 TYR 48 LEU 49 ASP 50 PHE - 51 ALA 52 ARG 53 GLN 54 LYS 55 LEU - 56 ASP 57 ALA 58 LYS 59 ILE 60 GLY - 61 VAL 62 ALA 63 ALA 64 GLN 65 ASN - 66 CYS 67 TYR 68 LYS 69 VAL 70 PRO - 71 LYS 72 GLY 73 ALA 74 PHE 75 THR - 76 GLY 77 GLU 78 ILE 79 SER 80 PRO - 81 ALA 82 MET 83 ILE 84 LYS 85 ASP - 86 ILE 87 GLY 88 ALA 89 ALA 90 TRP - 91 VAL 92 ILE 93 LEU 94 GLY 95 HIS - 96 SER 97 GLU 98 ARG 99 ARG 100 HIS - 101 VAL 102 PHE 103 GLY 104 GLU 105 SER - 106 ASP 107 GLU 108 LEU 109 ILE 110 GLY - 111 GLN 112 LYS 113 VAL 114 ALA 115 HIS - 116 ALA 117 LEU 118 ALA 119 GLU 120 GLY - 121 LEU 122 GLY 123 VAL 124 ILE 125 ALA - 126 CYS 127 ILE 128 GLY 129 GLU 130 LYS - 131 LEU 132 ASP 133 GLU 134 ARG 135 GLU - 136 ALA 137 GLY 138 ILE 139 THR 140 GLU - 141 LYS 142 VAL 143 VAL 144 PHE 145 GLU - 146 GLN 147 THR 148 LYS 149 ALA 150 ILE - 151 ALA 152 ASP 153 ASN 154 VAL 155 LYS - 156 ASP 157 TRP 158 SER 159 LYS 160 VAL - 161 VAL 162 LEU 163 ALA 164 TYR 165 GLU - 166 PRO 167 VAL 168 TRP 169 ALA 170 ILE - 171 GLY 172 THR 173 GLY 174 LYS 175 THR - 176 ALA 177 THR 178 PRO 179 GLN 180 GLN - 181 ALA 182 GLN 183 GLU 184 VAL 185 HIS - 186 GLU 187 LYS 188 LEU 189 ARG 190 GLY - 191 TRP 192 LEU 193 LYS 194 SER 195 HIS - 196 VAL 197 SER 198 ASP 199 ALA 200 VAL - 201 ALA 202 GLN 203 SER 204 THR 205 ARG - 206 ILE 207 ILE 208 TYR 209 GLY 210 GLY - 211 SER 212 VAL 213 THR 214 GLY 215 GLY - 216 ASN 217 CYS 218 LYS 219 GLU 220 LEU - 221 ALA 222 SER 223 GLN 224 HIS 225 ASP - 226 VAL 227 ASP 228 GLY 229 PHE 230 LEU - 231 VAL 232 GLY 233 GLY 234 ALA 235 SER - 236 LEU 237 LYS 238 PRO 239 GLU 240 PHE - 241 VAL 242 ASP 243 ILE 244 ILE 245 ASN - 246 ALA 247 LYS 248 HIS - - stop_ - - -save_ - - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $triosephosphate_isomerase chicken 9031 Eukaryota Metazoa Gallus gallus - - stop_ - -save_ - - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $triosephosphate_isomerase "recombinant technology" ? ? ? ? pET15b/cTIM - - stop_ - -save_ - - -save_2H,15N_sample - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $triosephosphate_isomerase 0.9 mM "[U-99% 15N; U-99%2H]" - D2O 7.5 % "natural abundance" - "sodium azide" 0.02 % "natural abundance" - "sodium chloride" 10 mM "natural abundance" - MES 10 mM [U-2H] - - stop_ - -save_ - - -save_2H,13C,15N_sample - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $triosephosphate_isomerase 0.9 mM "[U-99% 13C; U-99% 15N; 70% 2H]" - D2O 7.5 % "natural abundance" - "sodium azide" 0.02 % "natural abundance" - "sodium chloride" 10 mM "natural abundance" - MES 10 mM [U-2H] - - stop_ - -save_ - - -save_NMRPipe - _Saveframe_category software - - _Name NMRPipe - - loop_ - _Vendor - _Address - _Electronic_address - - "Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax" ? ? - - stop_ - - loop_ - _Task - - processing - - stop_ - -save_ - - -save_PISTACHIO - _Saveframe_category software - - _Name PISTACHIO - - loop_ - _Vendor - _Address - _Electronic_address - - Eghbalnia ? ? - - stop_ - - loop_ - _Task - - "chemical shift assignment" - - stop_ - -save_ - - -save_nmr_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model INOVA - _Field_strength 600 - -save_ - - -save_nmr_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model INOVA - _Field_strength 800 - -save_ - - -save_nmr_spectrometer_3 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 800 - -save_ - - -save_3D_HNCA_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "3D HNCA" - _Sample_label $2H,13C,15N_sample - -save_ - - -save_3D_HN(CO)CA_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "3D HN(CO)CA" - _Sample_label $2H,13C,15N_sample - -save_ - - -save_3D_HNCACB_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "3D HNCACB" - _Sample_label $2H,13C,15N_sample - -save_ - - -save_3D_HN(CO)CACB_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "3D HN(CO)CACB" - _Sample_label $2H,13C,15N_sample - -save_ - - -save_3D_HN(CA)CO_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "3D HN(CA)CO" - _Sample_label $2H,13C,15N_sample - -save_ - - -save_3D_HNCO_6 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "3D HNCO" - _Sample_label $2H,13C,15N_sample - -save_ - - -save_1H-15N_ssNOE_7 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "1H-15N ssNOE" - _Sample_label $2H,15N_sample - -save_ - - -save_1H-15N_T1_8 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "1H-15N T1" - _Sample_label $2H,15N_sample - -save_ - - -save_1H-15N_T2_9 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "1H-15N T2" - _Sample_label $2H,15N_sample - -save_ - - -save_standard_conditions - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 293 ? K - pH 6.5 ? pH - pressure 1 ? atm - - stop_ - -save_ - - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - water H 1 protons ppm 4.821 internal direct ? ? ? 1.0 - water C 13 protons ppm 4.821 internal indirect ? ? ? 0.25144952 - water N 15 protons ppm 4.821 internal indirect ? ? ? 0.10132905 - - stop_ - -save_ - - -save_assigned_chem_shift_list_1_1 - _Saveframe_category assigned_chemical_shifts - - loop_ - _Experiment_label - - $3D_HNCA_1 - $3D_HN(CO)CA_2 - $3D_HNCACB_3 - $3D_HN(CO)CACB_4 - $3D_HN(CA)CO_5 - $3D_HNCO_6 - - stop_ - - loop_ - _Sample_label - - $2H,15N_sample - $2H,13C,15N_sample - - stop_ - - - _Sample_conditions_label $standard_conditions - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name "WT TIM chain 1" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 3 PRO C C 176.82 0.10 1 - 2 3 PRO CA C 63.08 0.10 1 - 3 3 PRO CB C 31.49 0.10 1 - 4 4 ARG H H 8.44 0.010 1 - 5 4 ARG C C 176.18 0.10 1 - 6 4 ARG CA C 56.08 0.10 1 - 7 4 ARG CB C 31.81 0.10 1 - 8 4 ARG N N 121.42 0.10 1 - 9 5 LYS H H 8.99 0.010 1 - 10 5 LYS C C 175.61 0.10 1 - 11 5 LYS CA C 57.27 0.10 1 - 12 5 LYS CB C 32.59 0.10 1 - 13 5 LYS N N 127.86 0.10 1 - 14 6 PHE H H 8.48 0.010 1 - 15 6 PHE C C 174.00 0.10 1 - 16 6 PHE CA C 59.05 0.10 1 - 17 6 PHE CB C 40.12 0.10 1 - 18 6 PHE N N 131.10 0.10 1 - 19 7 PHE H H 8.34 0.010 1 - 20 7 PHE C C 174.07 0.10 1 - 21 7 PHE CA C 56.34 0.10 1 - 23 7 PHE N N 129.12 0.10 1 - 24 8 VAL H H 8.68 0.010 1 - 25 8 VAL C C 173.21 0.10 1 - 26 8 VAL CA C 61.18 0.10 1 - 28 8 VAL N N 126.53 0.10 1 - 29 9 GLY H H 9.16 0.010 1 - 30 9 GLY C C 173.44 0.10 1 - 31 9 GLY CA C 42.76 0.10 1 - 32 9 GLY N N 111.81 0.10 1 - 33 10 GLY H H 9.34 0.010 1 - 34 10 GLY C C 171.17 0.10 1 - 35 10 GLY CA C 45.93 0.10 1 - 36 10 GLY N N 112.18 0.10 1 - 37 11 ASN H H 9.21 0.010 1 - 38 11 ASN C C 173.49 0.10 1 - 39 11 ASN CA C 50.83 0.10 1 - 40 11 ASN CB C 37.37 0.10 1 - 41 11 ASN N N 123.64 0.10 1 - 42 12 TRP H H 7.76 0.010 1 - 43 12 TRP C C 174.99 0.10 1 - 44 12 TRP CA C 56.42 0.10 1 - 45 12 TRP CB C 28.71 0.10 1 - 46 12 TRP N N 124.62 0.10 1 - 47 13 LYS H H 7.98 0.010 1 - 48 13 LYS C C 174.47 0.10 1 - 49 13 LYS CA C 57.31 0.10 1 - 50 13 LYS CB C 30.99 0.10 1 - 51 13 LYS N N 114.54 0.10 1 - 52 14 MET H H 7.42 0.010 1 - 53 14 MET C C 173.41 0.10 1 - 54 14 MET CA C 53.67 0.10 1 - 56 14 MET N N 124.18 0.10 1 - 57 15 ASN H H 7.18 0.010 1 - 58 15 ASN C C 172.33 0.10 1 - 59 15 ASN CA C 52.83 0.10 1 - 60 15 ASN CB C 44.06 0.10 1 - 61 15 ASN N N 118.16 0.10 1 - 62 16 GLY H H 8.20 0.010 1 - 63 16 GLY C C 171.58 0.10 1 - 64 16 GLY CA C 43.38 0.10 1 - 65 16 GLY N N 103.96 0.10 1 - 66 17 ASP H H 6.97 0.010 1 - 67 17 ASP C C 175.61 0.10 1 - 68 17 ASP CA C 51.29 0.10 1 - 69 17 ASP CB C 42.69 0.10 1 - 70 17 ASP N N 113.71 0.10 1 - 71 18 LYS H H 9.62 0.010 1 - 72 18 LYS C C 180.34 0.10 1 - 73 18 LYS CA C 61.81 0.10 1 - 74 18 LYS CB C 31.60 0.10 1 - 75 18 LYS N N 120.38 0.10 1 - 76 19 LYS H H 8.42 0.010 1 - 77 19 LYS C C 179.64 0.10 1 - 78 19 LYS CA C 59.72 0.10 1 - 79 19 LYS CB C 31.58 0.10 1 - 80 19 LYS N N 120.41 0.10 1 - 81 20 SER H H 8.96 0.010 1 - 82 20 SER C C 179.22 0.10 1 - 83 20 SER CA C 61.44 0.10 1 - 85 20 SER N N 117.85 0.10 1 - 86 21 LEU H H 9.13 0.010 1 - 87 21 LEU C C 179.64 0.10 1 - 88 21 LEU CA C 57.09 0.10 1 - 89 21 LEU CB C 39.96 0.10 1 - 90 21 LEU N N 124.63 0.10 1 - 91 22 GLY H H 8.32 0.010 1 - 92 22 GLY C C 176.58 0.10 1 - 93 22 GLY CA C 47.28 0.10 1 - 94 22 GLY N N 107.78 0.10 1 - 95 23 GLU H H 7.55 0.010 1 - 96 23 GLU C C 178.84 0.10 1 - 97 23 GLU CA C 59.30 0.10 1 - 98 23 GLU CB C 29.08 0.10 1 - 99 23 GLU N N 121.79 0.10 1 - 100 24 LEU H H 7.49 0.010 1 - 101 24 LEU C C 179.27 0.10 1 - 102 24 LEU CA C 57.91 0.10 1 - 103 24 LEU CB C 41.62 0.10 1 - 104 24 LEU N N 122.74 0.10 1 - 105 25 ILE H H 8.84 0.010 1 - 106 25 ILE C C 177.05 0.10 1 - 107 25 ILE CA C 65.89 0.10 1 - 108 25 ILE CB C 37.75 0.10 1 - 109 25 ILE N N 119.86 0.10 1 - 110 26 HIS H H 8.10 0.010 1 - 111 26 HIS C C 179.20 0.10 1 - 112 26 HIS CA C 60.47 0.10 1 - 113 26 HIS CB C 29.47 0.10 1 - 114 26 HIS N N 118.74 0.10 1 - 115 27 THR H H 8.02 0.010 1 - 116 27 THR C C 176.98 0.10 1 - 117 27 THR CA C 66.55 0.10 1 - 118 27 THR CB C 68.39 0.10 1 - 119 27 THR N N 117.41 0.10 1 - 120 28 LEU H H 8.30 0.010 1 - 121 28 LEU C C 178.66 0.10 1 - 122 28 LEU CA C 58.25 0.10 1 - 124 28 LEU N N 121.98 0.10 1 - 125 29 ASN H H 8.81 0.010 1 - 126 29 ASN C C 178.21 0.10 1 - 127 29 ASN CA C 54.70 0.10 1 - 128 29 ASN CB C 37.77 0.10 1 - 129 29 ASN N N 116.68 0.10 1 - 130 30 GLY H H 7.39 0.010 1 - 131 30 GLY C C 174.09 0.10 1 - 132 30 GLY CA C 44.72 0.10 1 - 133 30 GLY N N 104.35 0.10 1 - 134 31 ALA H H 7.15 0.010 1 - 135 31 ALA C C 176.97 0.10 1 - 136 31 ALA CA C 51.63 0.10 1 - 137 31 ALA CB C 21.04 0.10 1 - 138 31 ALA N N 123.63 0.10 1 - 139 32 LYS H H 8.50 0.010 1 - 140 32 LYS C C 175.47 0.10 1 - 141 32 LYS CA C 55.33 0.10 1 - 142 32 LYS CB C 30.06 0.10 1 - 143 32 LYS N N 121.70 0.10 1 - 144 33 LEU H H 8.20 0.010 1 - 145 33 LEU C C 177.65 0.10 1 - 146 33 LEU CA C 53.39 0.10 1 - 147 33 LEU CB C 41.56 0.10 1 - 148 33 LEU N N 125.43 0.10 1 - 149 34 SER H H 8.70 0.010 1 - 150 34 SER C C 176.29 0.10 1 - 151 34 SER CA C 58.74 0.10 1 - 152 34 SER CB C 64.19 0.10 1 - 153 34 SER N N 118.47 0.10 1 - 154 35 ALA H H 8.80 0.010 1 - 155 35 ALA C C 177.99 0.10 1 - 156 35 ALA CA C 53.85 0.10 1 - 157 35 ALA CB C 18.59 0.10 1 - 158 35 ALA N N 129.13 0.10 1 - 159 36 ASP H H 8.03 0.010 1 - 160 36 ASP C C 174.96 0.10 1 - 161 36 ASP CA C 53.80 0.10 1 - 162 36 ASP CB C 40.64 0.10 1 - 163 36 ASP N N 114.53 0.10 1 - 164 37 THR H H 7.27 0.010 1 - 165 37 THR C C 173.12 0.10 1 - 166 37 THR CA C 61.63 0.10 1 - 167 37 THR CB C 70.77 0.10 1 - 168 37 THR N N 114.98 0.10 1 - 169 38 GLU H H 9.52 0.010 1 - 170 38 GLU C C 172.91 0.10 1 - 171 38 GLU CA C 55.57 0.10 1 - 172 38 GLU CB C 30.85 0.10 1 - 173 38 GLU N N 132.10 0.10 1 - 174 39 VAL H H 8.66 0.010 1 - 175 39 VAL C C 176.27 0.10 1 - 176 39 VAL CA C 60.69 0.10 1 - 177 39 VAL CB C 33.23 0.10 1 - 178 39 VAL N N 126.21 0.10 1 - 179 40 VAL H H 8.18 0.010 1 - 180 40 VAL C C 174.89 0.10 1 - 181 40 VAL CA C 59.79 0.10 1 - 183 40 VAL N N 124.87 0.10 1 - 184 41 CYS H H 8.44 0.010 1 - 185 41 CYS C C 173.33 0.10 1 - 186 41 CYS CA C 58.68 0.10 1 - 187 41 CYS CB C 29.90 0.10 1 - 188 41 CYS N N 122.51 0.10 1 - 189 42 GLY H H 9.23 0.010 1 - 193 43 ALA H H 7.19 0.010 1 - 194 43 ALA C C 173.74 0.10 1 - 195 43 ALA CA C 49.95 0.10 1 - 198 45 SER C C 176.31 0.10 1 - 199 45 SER CA C 61.10 0.10 1 - 200 46 ILE H H 5.98 0.010 1 - 201 46 ILE C C 174.32 0.10 1 - 202 46 ILE CA C 61.50 0.10 1 - 203 46 ILE CB C 40.35 0.10 1 - 204 46 ILE N N 118.28 0.10 1 - 205 47 TYR H H 7.77 0.010 1 - 206 47 TYR C C 174.75 0.10 1 - 207 47 TYR CA C 56.70 0.10 1 - 208 47 TYR CB C 40.35 0.10 1 - 209 47 TYR N N 117.87 0.10 1 - 210 48 LEU H H 7.19 0.010 1 - 211 48 LEU C C 176.84 0.10 1 - 212 48 LEU CA C 59.46 0.10 1 - 213 48 LEU CB C 42.59 0.10 1 - 214 48 LEU N N 123.14 0.10 1 - 215 49 ASP H H 9.20 0.010 1 - 216 49 ASP C C 177.26 0.10 1 - 217 49 ASP CA C 57.24 0.10 1 - 218 49 ASP CB C 40.91 0.10 1 - 219 49 ASP N N 118.76 0.10 1 - 220 50 PHE H H 8.71 0.010 1 - 221 50 PHE C C 176.52 0.10 1 - 222 50 PHE CA C 61.26 0.10 1 - 223 50 PHE CB C 39.76 0.10 1 - 224 50 PHE N N 119.60 0.10 1 - 225 51 ALA H H 9.13 0.010 1 - 226 51 ALA C C 179.07 0.10 1 - 227 51 ALA CA C 55.02 0.10 1 - 228 51 ALA CB C 17.17 0.10 1 - 229 51 ALA N N 118.20 0.10 1 - 230 52 ARG H H 8.57 0.010 1 - 231 52 ARG C C 179.41 0.10 1 - 232 52 ARG CA C 57.09 0.10 1 - 233 52 ARG CB C 32.06 0.10 1 - 234 52 ARG N N 117.24 0.10 1 - 235 53 GLN H H 8.53 0.010 1 - 236 53 GLN C C 178.70 0.10 1 - 237 53 GLN CA C 58.75 0.10 1 - 238 53 GLN CB C 28.78 0.10 1 - 239 53 GLN N N 118.18 0.10 1 - 240 54 LYS H H 7.60 0.010 1 - 241 54 LYS C C 178.79 0.10 1 - 242 54 LYS CA C 55.87 0.10 1 - 243 54 LYS CB C 33.06 0.10 1 - 244 54 LYS N N 115.11 0.10 1 - 245 55 LEU H H 8.43 0.010 1 - 246 55 LEU C C 177.25 0.10 1 - 247 55 LEU CA C 55.77 0.10 1 - 248 55 LEU CB C 42.75 0.10 1 - 249 55 LEU N N 122.89 0.10 1 - 250 56 ASP H H 8.97 0.010 1 - 251 56 ASP C C 177.21 0.10 1 - 252 56 ASP CA C 55.04 0.10 1 - 253 56 ASP CB C 42.97 0.10 1 - 254 56 ASP N N 124.09 0.10 1 - 255 57 ALA H H 8.52 0.010 1 - 256 57 ALA C C 178.61 0.10 1 - 257 57 ALA CA C 55.01 0.10 1 - 258 57 ALA CB C 18.90 0.10 1 - 259 57 ALA N N 127.28 0.10 1 - 260 58 LYS H H 8.91 0.010 1 - 261 58 LYS C C 176.32 0.10 1 - 262 58 LYS CA C 57.93 0.10 1 - 264 58 LYS N N 116.17 0.10 1 - 265 59 ILE H H 8.38 0.010 1 - 266 59 ILE C C 175.81 0.10 1 - 267 59 ILE CA C 60.94 0.10 1 - 268 59 ILE CB C 38.32 0.10 1 - 269 59 ILE N N 122.86 0.10 1 - 270 60 GLY H H 8.88 0.010 1 - 271 60 GLY C C 172.16 0.10 1 - 272 60 GLY CA C 45.15 0.10 1 - 273 60 GLY N N 113.68 0.10 1 - 274 61 VAL H H 8.54 0.010 1 - 275 61 VAL C C 173.47 0.10 1 - 276 61 VAL CA C 61.27 0.10 1 - 277 61 VAL CB C 34.94 0.10 1 - 278 61 VAL N N 119.75 0.10 1 - 279 62 ALA H H 8.63 0.010 1 - 280 62 ALA C C 176.55 0.10 1 - 281 62 ALA CA C 47.95 0.10 1 - 282 62 ALA CB C 22.33 0.10 1 - 283 62 ALA N N 126.59 0.10 1 - 284 63 ALA H H 8.19 0.010 1 - 285 63 ALA C C 178.10 0.10 1 - 286 63 ALA CA C 50.35 0.10 1 - 287 63 ALA CB C 21.05 0.10 1 - 288 63 ALA N N 119.63 0.10 1 - 289 64 GLN H H 10.10 0.010 1 - 290 64 GLN C C 172.52 0.10 1 - 291 64 GLN CA C 56.57 0.10 1 - 292 64 GLN CB C 28.78 0.10 1 - 293 64 GLN N N 119.52 0.10 1 - 294 65 ASN H H 6.98 0.010 1 - 295 65 ASN C C 173.51 0.10 1 - 296 65 ASN CA C 52.43 0.10 1 - 297 65 ASN CB C 38.70 0.10 1 - 298 65 ASN N N 105.34 0.10 1 - 299 66 CYS H H 7.58 0.010 1 - 304 67 TYR H H 8.88 0.010 1 - 309 70 PRO C C 179.03 0.10 1 - 310 70 PRO CA C 65.55 0.10 1 - 312 71 LYS H H 7.25 0.010 1 - 313 71 LYS C C 174.82 0.10 1 - 314 71 LYS CA C 54.06 0.10 1 - 315 71 LYS CB C 33.94 0.10 1 - 316 71 LYS N N 110.43 0.10 1 - 317 72 GLY H H 8.32 0.010 1 - 318 72 GLY C C 173.18 0.10 1 - 319 72 GLY CA C 44.59 0.10 1 - 320 72 GLY N N 104.70 0.10 1 - 321 73 ALA H H 8.28 0.010 1 - 322 73 ALA C C 173.56 0.10 1 - 323 73 ALA CA C 50.96 0.10 1 - 324 73 ALA CB C 14.80 0.10 1 - 325 73 ALA N N 128.11 0.10 1 - 326 74 PHE H H 7.20 0.010 1 - 327 74 PHE C C 173.99 0.10 1 - 328 74 PHE CA C 54.94 0.10 1 - 330 74 PHE N N 119.32 0.10 1 - 331 75 THR H H 9.13 0.010 1 - 332 75 THR C C 174.98 0.10 1 - 333 75 THR CA C 67.44 0.10 1 - 334 75 THR CB C 69.86 0.10 1 - 335 75 THR N N 119.97 0.10 1 - 336 76 GLY H H 9.03 0.010 1 - 337 76 GLY C C 174.68 0.10 1 - 338 76 GLY CA C 45.17 0.10 1 - 339 76 GLY N N 111.40 0.10 1 - 340 77 GLU H H 8.02 0.010 1 - 341 77 GLU C C 176.08 0.10 1 - 342 77 GLU CA C 54.88 0.10 1 - 343 77 GLU CB C 33.07 0.10 1 - 344 77 GLU N N 121.67 0.10 1 - 345 78 ILE H H 8.84 0.010 1 - 346 78 ILE C C 174.07 0.10 1 - 347 78 ILE CA C 59.63 0.10 1 - 348 78 ILE CB C 42.66 0.10 1 - 350 79 SER H H 7.63 0.010 1 - 351 79 SER C C 174.42 0.10 1 - 352 79 SER CA C 54.61 0.10 1 - 353 79 SER CB C 66.43 0.10 1 - 354 79 SER N N 114.57 0.10 1 - 355 80 PRO C C 176.73 0.10 1 - 356 80 PRO CA C 66.39 0.10 1 - 357 80 PRO CB C 30.77 0.10 1 - 358 81 ALA H H 9.00 0.010 1 - 359 81 ALA C C 180.83 0.10 1 - 360 81 ALA CA C 55.55 0.10 1 - 361 81 ALA CB C 18.05 0.10 1 - 363 82 MET H H 7.50 0.010 1 - 364 82 MET C C 177.03 0.10 1 - 365 82 MET CA C 58.47 0.10 1 - 366 82 MET CB C 32.58 0.10 1 - 367 82 MET N N 118.77 0.10 1 - 368 83 ILE C C 177.85 0.10 1 - 369 83 ILE CA C 65.91 0.10 1 - 370 83 ILE CB C 38.20 0.10 1 - 371 84 LYS H H 8.56 0.010 1 - 372 84 LYS C C 180.93 0.10 1 - 373 84 LYS CA C 58.85 0.10 1 - 374 84 LYS CB C 31.83 0.10 1 - 376 85 ASP H H 7.73 0.010 1 - 377 85 ASP C C 177.50 0.10 1 - 378 85 ASP CA C 57.20 0.10 1 - 380 85 ASP N N 121.29 0.10 1 - 381 86 ILE C C 176.12 0.10 1 - 382 86 ILE CA C 59.58 0.10 1 - 383 86 ILE CB C 38.15 0.10 1 - 384 87 GLY H H 7.82 0.010 1 - 385 87 GLY C C 175.58 0.10 1 - 386 87 GLY CA C 44.86 0.10 1 - 387 87 GLY N N 105.89 0.10 1 - 388 88 ALA H H 7.62 0.010 1 - 389 88 ALA C C 175.65 0.10 1 - 390 88 ALA CA C 52.69 0.10 1 - 391 88 ALA CB C 19.70 0.10 1 - 392 88 ALA N N 124.69 0.10 1 - 393 89 ALA H H 7.75 0.010 1 - 394 89 ALA C C 176.45 0.10 1 - 395 89 ALA CA C 51.96 0.10 1 - 396 89 ALA CB C 22.25 0.10 1 - 397 89 ALA N N 120.61 0.10 1 - 398 90 TRP H H 7.66 0.010 1 - 399 90 TRP C C 175.30 0.10 1 - 400 90 TRP CA C 55.34 0.10 1 - 401 90 TRP CB C 35.81 0.10 1 - 402 90 TRP N N 117.41 0.10 1 - 403 91 VAL H H 8.71 0.010 1 - 404 91 VAL C C 172.18 0.10 1 - 405 91 VAL CA C 59.95 0.10 1 - 406 91 VAL CB C 34.94 0.10 1 - 407 91 VAL N N 117.34 0.10 1 - 408 92 ILE H H 8.14 0.010 1 - 409 92 ILE C C 174.50 0.10 1 - 410 92 ILE CA C 60.36 0.10 1 - 412 92 ILE N N 128.51 0.10 1 - 413 93 LEU H H 9.15 0.010 1 - 414 93 LEU C C 176.71 0.10 1 - 415 93 LEU CA C 52.82 0.10 1 - 416 93 LEU CB C 47.20 0.10 1 - 417 93 LEU N N 124.63 0.10 1 - 418 94 GLY H H 9.21 0.010 1 - 419 94 GLY C C 172.93 0.10 1 - 420 94 GLY CA C 45.77 0.10 1 - 422 95 HIS H H 7.55 0.010 1 - 423 95 HIS C C 176.88 0.10 1 - 424 95 HIS CA C 59.75 0.10 1 - 425 95 HIS CB C 32.25 0.10 1 - 426 95 HIS N N 118.26 0.10 1 - 427 96 SER C C 177.33 0.10 1 - 428 96 SER CA C 62.64 0.10 1 - 429 97 GLU H H 10.78 0.010 1 - 430 97 GLU C C 181.44 0.10 1 - 431 97 GLU CA C 60.66 0.10 1 - 432 97 GLU CB C 27.99 0.10 1 - 433 97 GLU N N 125.22 0.10 1 - 434 98 ARG H H 8.02 0.010 1 - 435 98 ARG C C 178.95 0.10 1 - 436 98 ARG CA C 58.81 0.10 1 - 437 98 ARG CB C 26.01 0.10 1 - 438 98 ARG N N 115.66 0.10 1 - 439 99 ARG H H 7.76 0.010 1 - 440 99 ARG C C 178.93 0.10 1 - 441 99 ARG CA C 58.76 0.10 1 - 442 99 ARG CB C 29.52 0.10 1 - 443 99 ARG N N 116.86 0.10 1 - 444 100 HIS H H 8.43 0.010 1 - 445 100 HIS C C 177.57 0.10 1 - 446 100 HIS CA C 57.78 0.10 1 - 447 100 HIS CB C 30.88 0.10 1 - 448 100 HIS N N 113.62 0.10 1 - 449 101 VAL H H 7.78 0.010 1 - 450 101 VAL C C 177.84 0.10 1 - 451 101 VAL CA C 64.72 0.10 1 - 453 101 VAL N N 118.59 0.10 1 - 454 102 PHE H H 6.61 0.010 1 - 455 102 PHE C C 176.29 0.10 1 - 456 102 PHE CA C 58.95 0.10 1 - 457 102 PHE CB C 39.21 0.10 1 - 458 102 PHE N N 113.26 0.10 1 - 459 103 GLY H H 6.77 0.010 1 - 460 103 GLY C C 175.60 0.10 1 - 461 103 GLY CA C 47.29 0.10 1 - 462 103 GLY N N 107.72 0.10 1 - 463 104 GLU H H 8.11 0.010 1 - 464 104 GLU C C 175.98 0.10 1 - 465 104 GLU CA C 59.08 0.10 1 - 466 104 GLU CB C 28.44 0.10 1 - 467 104 GLU N N 120.68 0.10 1 - 468 105 SER H H 8.11 0.010 1 - 469 105 SER C C 174.73 0.10 1 - 470 105 SER CA C 56.60 0.10 1 - 471 105 SER CB C 66.22 0.10 1 - 472 105 SER N N 119.49 0.10 1 - 473 106 ASP H H 8.64 0.010 1 - 474 106 ASP C C 178.31 0.10 1 - 475 106 ASP CA C 58.80 0.10 1 - 476 106 ASP CB C 41.27 0.10 1 - 477 106 ASP N N 119.38 0.10 1 - 478 107 GLU H H 8.32 0.010 1 - 479 107 GLU C C 178.95 0.10 1 - 480 107 GLU CA C 59.36 0.10 1 - 481 107 GLU CB C 29.50 0.10 1 - 482 107 GLU N N 118.48 0.10 1 - 483 108 LEU H H 7.76 0.010 1 - 484 108 LEU C C 179.13 0.10 1 - 485 108 LEU CA C 57.53 0.10 1 - 487 108 LEU N N 121.65 0.10 1 - 488 109 ILE H H 8.80 0.010 1 - 489 109 ILE C C 178.38 0.10 1 - 490 109 ILE CA C 65.85 0.10 1 - 491 109 ILE CB C 37.33 0.10 1 - 492 109 ILE N N 119.95 0.10 1 - 493 110 GLY H H 8.62 0.010 1 - 494 110 GLY C C 175.35 0.10 1 - 495 110 GLY CA C 48.03 0.10 1 - 496 110 GLY N N 106.48 0.10 1 - 497 111 GLN H H 7.53 0.010 1 - 498 111 GLN C C 181.00 0.10 1 - 499 111 GLN CA C 58.48 0.10 1 - 500 111 GLN CB C 27.93 0.10 1 - 501 111 GLN N N 118.79 0.10 1 - 502 112 LYS H H 8.52 0.010 1 - 503 112 LYS C C 177.41 0.10 1 - 504 112 LYS CA C 60.84 0.10 1 - 505 112 LYS CB C 33.61 0.10 1 - 506 112 LYS N N 121.04 0.10 1 - 507 113 VAL H H 8.63 0.010 1 - 508 113 VAL C C 177.08 0.10 1 - 509 113 VAL CA C 66.53 0.10 1 - 510 113 VAL CB C 31.35 0.10 1 - 511 113 VAL N N 120.13 0.10 1 - 512 114 ALA H H 7.91 0.010 1 - 513 114 ALA C C 181.30 0.10 1 - 514 114 ALA CA C 55.03 0.10 1 - 515 114 ALA CB C 18.76 0.10 1 - 516 114 ALA N N 117.90 0.10 1 - 517 115 HIS H H 7.65 0.010 1 - 518 115 HIS C C 176.19 0.10 1 - 519 115 HIS CA C 58.96 0.10 1 - 520 115 HIS CB C 28.99 0.10 1 - 521 115 HIS N N 116.49 0.10 1 - 522 116 ALA H H 8.64 0.010 1 - 523 116 ALA C C 179.63 0.10 1 - 524 116 ALA CA C 55.94 0.10 1 - 525 116 ALA CB C 17.42 0.10 1 - 526 116 ALA N N 119.61 0.10 1 - 527 117 LEU H H 8.05 0.010 1 - 528 117 LEU C C 182.78 0.10 1 - 529 117 LEU CA C 56.91 0.10 1 - 530 117 LEU CB C 41.18 0.10 1 - 531 117 LEU N N 114.52 0.10 1 - 532 118 ALA H H 7.90 0.010 1 - 533 118 ALA C C 180.16 0.10 1 - 534 118 ALA CA C 55.05 0.10 1 - 536 118 ALA N N 124.65 0.10 1 - 537 119 GLU H H 7.38 0.010 1 - 538 119 GLU C C 176.38 0.10 1 - 539 119 GLU CA C 55.71 0.10 1 - 540 119 GLU CB C 30.68 0.10 1 - 541 119 GLU N N 115.42 0.10 1 - 542 120 GLY H H 7.47 0.010 1 - 543 120 GLY C C 175.45 0.10 1 - 544 120 GLY CA C 45.34 0.10 1 - 545 120 GLY N N 104.82 0.10 1 - 546 121 LEU H H 7.64 0.010 1 - 547 121 LEU C C 176.66 0.10 1 - 548 121 LEU CA C 53.68 0.10 1 - 549 121 LEU CB C 42.43 0.10 1 - 550 121 LEU N N 119.95 0.10 1 - 551 122 GLY H H 7.71 0.010 1 - 552 122 GLY C C 174.15 0.10 1 - 553 122 GLY CA C 44.67 0.10 1 - 554 122 GLY N N 105.77 0.10 1 - 555 123 VAL H H 8.72 0.010 1 - 556 123 VAL C C 174.72 0.10 1 - 557 123 VAL CA C 60.14 0.10 1 - 558 123 VAL CB C 36.79 0.10 1 - 559 123 VAL N N 120.22 0.10 1 - 560 124 ILE H H 8.66 0.010 1 - 561 124 ILE C C 174.06 0.10 1 - 562 124 ILE CA C 60.02 0.10 1 - 563 124 ILE CB C 38.57 0.10 1 - 565 125 ALA H H 9.10 0.010 1 - 566 125 ALA C C 175.59 0.10 1 - 567 125 ALA CA C 49.94 0.10 1 - 568 125 ALA CB C 19.36 0.10 1 - 569 125 ALA N N 130.28 0.10 1 - 570 126 CYS C C 173.19 0.10 1 - 571 126 CYS CA C 57.89 0.10 1 - 573 127 ILE H H 8.66 0.010 1 - 574 127 ILE C C 175.26 0.10 1 - 575 127 ILE CA C 59.84 0.10 1 - 576 127 ILE CB C 40.11 0.10 1 - 577 127 ILE N N 118.03 0.10 1 - 578 128 GLY H H 9.68 0.010 1 - 579 128 GLY C C 172.80 0.10 1 - 580 128 GLY CA C 47.68 0.10 1 - 581 128 GLY N N 107.35 0.10 1 - 582 129 GLU H H 9.94 0.010 1 - 583 129 GLU C C 173.90 0.10 1 - 584 129 GLU CA C 54.42 0.10 1 - 585 129 GLU CB C 30.10 0.10 1 - 586 129 GLU N N 128.34 0.10 1 - 587 130 LYS H H 9.19 0.010 1 - 588 130 LYS C C 178.55 0.10 1 - 589 130 LYS CA C 55.84 0.10 1 - 590 130 LYS CB C 34.33 0.10 1 - 591 130 LYS N N 120.46 0.10 1 - 592 131 LEU H H 9.21 0.010 1 - 593 131 LEU C C 177.67 0.10 1 - 594 131 LEU CA C 59.45 0.10 1 - 595 131 LEU CB C 41.21 0.10 1 - 596 131 LEU N N 122.41 0.10 1 - 597 132 ASP H H 8.78 0.010 1 - 598 132 ASP C C 179.14 0.10 1 - 599 132 ASP CA C 56.57 0.10 1 - 600 132 ASP CB C 38.70 0.10 1 - 601 132 ASP N N 115.41 0.10 1 - 602 133 GLU H H 6.82 0.010 1 - 603 133 GLU C C 177.60 0.10 1 - 604 133 GLU CA C 57.89 0.10 1 - 605 133 GLU CB C 29.61 0.10 1 - 606 133 GLU N N 121.18 0.10 1 - 607 134 ARG H H 8.27 0.010 1 - 608 134 ARG C C 181.27 0.10 1 - 609 134 ARG CA C 58.54 0.10 1 - 610 134 ARG CB C 28.79 0.10 1 - 611 134 ARG N N 120.57 0.10 1 - 612 135 GLU H H 8.96 0.010 1 - 613 135 GLU C C 177.97 0.10 1 - 614 135 GLU CA C 59.23 0.10 1 - 616 135 GLU N N 119.26 0.10 1 - 617 136 ALA H H 7.32 0.010 1 - 618 136 ALA C C 177.84 0.10 1 - 619 136 ALA CA C 52.26 0.10 1 - 620 136 ALA CB C 18.86 0.10 1 - 621 136 ALA N N 118.78 0.10 1 - 622 137 GLY H H 7.71 0.010 1 - 623 137 GLY C C 176.97 0.10 1 - 624 137 GLY CA C 45.84 0.10 1 - 625 137 GLY N N 105.77 0.10 1 - 626 138 ILE H H 7.61 0.010 1 - 627 138 ILE C C 174.69 0.10 1 - 628 138 ILE CA C 60.50 0.10 1 - 629 138 ILE CB C 37.52 0.10 1 - 630 138 ILE N N 110.64 0.10 1 - 631 139 THR H H 7.40 0.010 1 - 632 139 THR C C 174.61 0.10 1 - 633 139 THR CA C 69.46 0.10 1 - 634 139 THR CB C 69.40 0.10 1 - 635 139 THR N N 117.02 0.10 1 - 636 140 GLU H H 8.45 0.010 1 - 637 140 GLU C C 175.81 0.10 1 - 638 140 GLU CA C 60.13 0.10 1 - 639 140 GLU CB C 28.24 0.10 1 - 640 140 GLU N N 116.18 0.10 1 - 641 141 LYS H H 7.13 0.010 1 - 642 141 LYS C C 179.55 0.10 1 - 643 141 LYS CA C 59.51 0.10 1 - 644 141 LYS CB C 32.33 0.10 1 - 645 141 LYS N N 117.39 0.10 1 - 646 142 VAL H H 7.85 0.010 1 - 647 142 VAL C C 178.87 0.10 1 - 648 142 VAL CA C 66.22 0.10 1 - 649 142 VAL CB C 32.25 0.10 1 - 650 142 VAL N N 116.70 0.10 1 - 651 143 VAL H H 8.49 0.010 1 - 652 143 VAL C C 180.61 0.10 1 - 653 143 VAL CA C 65.18 0.10 1 - 654 143 VAL CB C 31.12 0.10 1 - 655 143 VAL N N 112.82 0.10 1 - 656 144 PHE H H 8.85 0.010 1 - 657 144 PHE C C 178.29 0.10 1 - 658 144 PHE CA C 57.07 0.10 1 - 659 144 PHE CB C 35.52 0.10 1 - 660 144 PHE N N 122.70 0.10 1 - 661 145 GLU H H 7.93 0.010 1 - 662 145 GLU C C 180.34 0.10 1 - 663 145 GLU CA C 59.90 0.10 1 - 664 145 GLU CB C 28.71 0.10 1 - 665 145 GLU N N 122.28 0.10 1 - 666 146 GLN H H 8.26 0.010 1 - 667 146 GLN C C 180.51 0.10 1 - 668 146 GLN CA C 58.61 0.10 1 - 669 146 GLN CB C 29.19 0.10 1 - 670 146 GLN N N 119.15 0.10 1 - 671 147 THR H H 8.06 0.010 1 - 672 147 THR C C 175.84 0.10 1 - 673 147 THR CA C 68.00 0.10 1 - 674 147 THR CB C 67.01 0.10 1 - 675 147 THR N N 117.32 0.10 1 - 676 148 LYS H H 8.11 0.010 1 - 677 148 LYS C C 177.06 0.10 1 - 678 148 LYS CA C 59.96 0.10 1 - 679 148 LYS CB C 32.03 0.10 1 - 680 148 LYS N N 123.70 0.10 1 - 681 149 ALA H H 7.22 0.010 1 - 682 149 ALA C C 180.00 0.10 1 - 683 149 ALA CA C 54.72 0.10 1 - 684 149 ALA CB C 18.02 0.10 1 - 685 149 ALA N N 118.07 0.10 1 - 686 150 ILE H H 6.93 0.010 1 - 687 150 ILE C C 177.40 0.10 1 - 688 150 ILE CA C 64.93 0.10 1 - 689 150 ILE CB C 38.46 0.10 1 - 690 150 ILE N N 116.41 0.10 1 - 691 151 ALA H H 9.48 0.010 1 - 692 151 ALA C C 180.43 0.10 1 - 693 151 ALA CA C 55.61 0.10 1 - 694 151 ALA CB C 19.18 0.10 1 - 695 151 ALA N N 121.91 0.10 1 - 696 152 ASP H H 8.88 0.010 1 - 697 152 ASP C C 176.79 0.10 1 - 698 152 ASP CA C 56.46 0.10 1 - 699 152 ASP CB C 40.36 0.10 1 - 700 152 ASP N N 117.00 0.10 1 - 701 153 ASN H H 8.20 0.010 1 - 702 153 ASN C C 173.18 0.10 1 - 703 153 ASN CA C 53.73 0.10 1 - 704 153 ASN CB C 42.35 0.10 1 - 705 153 ASN N N 117.14 0.10 1 - 706 154 VAL H H 7.30 0.010 1 - 707 154 VAL C C 175.53 0.10 1 - 708 154 VAL CA C 62.40 0.10 1 - 709 154 VAL CB C 33.96 0.10 1 - 710 154 VAL N N 120.48 0.10 1 - 711 155 LYS H H 7.91 0.010 1 - 712 155 LYS C C 176.21 0.10 1 - 713 155 LYS CA C 56.30 0.10 1 - 714 155 LYS CB C 32.59 0.10 1 - 715 155 LYS N N 124.88 0.10 1 - 716 156 ASP H H 7.42 0.010 1 - 717 156 ASP C C 175.93 0.10 1 - 718 156 ASP CA C 52.59 0.10 1 - 719 156 ASP CB C 41.29 0.10 1 - 720 156 ASP N N 119.17 0.10 1 - 721 157 TRP H H 8.90 0.010 1 - 722 157 TRP C C 178.25 0.10 1 - 723 157 TRP CA C 59.71 0.10 1 - 724 157 TRP CB C 28.79 0.10 1 - 725 157 TRP N N 125.43 0.10 1 - 726 158 SER H H 8.64 0.010 1 - 727 158 SER C C 176.05 0.10 1 - 728 158 SER CA C 62.51 0.10 1 - 729 158 SER CB C 63.26 0.10 1 - 730 158 SER N N 117.91 0.10 1 - 731 159 LYS H H 7.97 0.010 1 - 732 159 LYS C C 172.98 0.10 1 - 733 159 LYS CA C 54.49 0.10 1 - 734 159 LYS CB C 31.75 0.10 1 - 735 159 LYS N N 121.47 0.10 1 - 736 160 VAL H H 7.19 0.010 1 - 737 160 VAL C C 174.82 0.10 1 - 738 160 VAL CA C 61.43 0.10 1 - 739 160 VAL CB C 34.01 0.10 1 - 740 160 VAL N N 117.17 0.10 1 - 741 161 VAL H H 9.02 0.010 1 - 742 161 VAL C C 174.89 0.10 1 - 743 161 VAL CA C 61.40 0.10 1 - 744 161 VAL CB C 34.94 0.10 1 - 745 161 VAL N N 127.99 0.10 1 - 746 162 LEU H H 8.38 0.010 1 - 747 162 LEU C C 174.66 0.10 1 - 748 162 LEU CA C 53.07 0.10 1 - 749 162 LEU CB C 44.47 0.10 1 - 750 162 LEU N N 126.22 0.10 1 - 751 163 ALA H H 9.12 0.010 1 - 753 163 ALA CA C 49.44 0.10 1 - 755 163 ALA N N 125.62 0.10 1 - 756 164 TYR H H 8.60 0.010 1 - 757 164 TYR C C 174.04 0.10 1 - 758 164 TYR CA C 56.19 0.10 1 - 761 165 GLU H H 9.44 0.010 1 - 762 165 GLU CA C 51.84 0.10 1 - 763 165 GLU N N 128.85 0.10 1 - 764 166 PRO C C 175.46 0.10 1 - 765 166 PRO CA C 59.71 0.10 1 - 766 167 VAL H H 7.99 0.010 1 - 767 167 VAL C C 177.12 0.10 1 - 768 167 VAL CA C 66.92 0.10 1 - 769 167 VAL N N 129.86 0.10 1 - 770 168 TRP H H 7.76 0.010 1 - 771 168 TRP C C 174.14 0.10 1 - 772 168 TRP CA C 56.94 0.10 1 - 773 168 TRP CB C 29.16 0.10 1 - 774 168 TRP N N 116.75 0.10 1 - 775 169 ALA H H 7.39 0.010 1 - 776 169 ALA C C 176.78 0.10 1 - 777 169 ALA CA C 51.14 0.10 1 - 780 170 ILE H H 7.43 0.010 1 - 781 170 ILE C C 176.65 0.10 1 - 782 170 ILE CA C 61.41 0.10 1 - 783 170 ILE CB C 37.64 0.10 1 - 784 170 ILE N N 121.04 0.10 1 - 785 171 GLY C C 175.03 0.10 1 - 786 171 GLY CA C 45.96 0.10 1 - 787 172 THR H H 7.34 0.010 1 - 788 172 THR C C 176.25 0.10 1 - 789 172 THR CA C 61.08 0.10 1 - 790 172 THR CB C 71.36 0.10 1 - 791 172 THR N N 107.19 0.10 1 - 792 173 GLY H H 8.54 0.010 1 - 793 173 GLY C C 174.38 0.10 1 - 794 173 GLY CA C 45.21 0.10 1 - 795 173 GLY N N 111.26 0.10 1 - 796 174 LYS H H 7.71 0.010 1 - 797 174 LYS C C 175.78 0.10 1 - 798 174 LYS CA C 54.65 0.10 1 - 799 174 LYS CB C 32.79 0.10 1 - 800 174 LYS N N 119.83 0.10 1 - 801 175 THR H H 8.38 0.010 1 - 802 175 THR C C 173.12 0.10 1 - 803 175 THR CA C 61.25 0.10 1 - 804 175 THR CB C 71.08 0.10 1 - 805 175 THR N N 115.06 0.10 1 - 806 176 ALA H H 8.28 0.010 1 - 807 176 ALA C C 178.21 0.10 1 - 808 176 ALA CA C 50.80 0.10 1 - 809 176 ALA CB C 19.92 0.10 1 - 811 177 THR H H 9.15 0.010 1 - 812 177 THR C C 174.49 0.10 1 - 813 177 THR CA C 59.46 0.10 1 - 814 177 THR CB C 68.81 0.10 1 - 815 177 THR N N 115.00 0.10 1 - 816 178 PRO C C 177.77 0.10 1 - 817 178 PRO CA C 65.54 0.10 1 - 818 178 PRO CB C 31.39 0.10 1 - 819 179 GLN H H 7.95 0.010 1 - 820 179 GLN C C 179.22 0.10 1 - 821 179 GLN CA C 59.74 0.10 1 - 822 179 GLN CB C 27.23 0.10 1 - 823 179 GLN N N 114.39 0.10 1 - 824 180 GLN H H 7.94 0.010 1 - 825 180 GLN C C 180.44 0.10 1 - 826 180 GLN CA C 58.78 0.10 1 - 827 180 GLN CB C 28.60 0.10 1 - 828 180 GLN N N 120.24 0.10 1 - 829 181 ALA H H 7.88 0.010 1 - 830 181 ALA C C 177.87 0.10 1 - 831 181 ALA CA C 55.73 0.10 1 - 832 181 ALA CB C 17.95 0.10 1 - 833 181 ALA N N 122.69 0.10 1 - 834 182 GLN H H 8.14 0.010 1 - 835 182 GLN C C 177.42 0.10 1 - 836 182 GLN CA C 57.66 0.10 1 - 837 182 GLN CB C 26.81 0.10 1 - 838 182 GLN N N 117.39 0.10 1 - 839 183 GLU H H 7.92 0.010 1 - 840 183 GLU C C 179.31 0.10 1 - 841 183 GLU CA C 59.13 0.10 1 - 842 183 GLU CB C 29.69 0.10 1 - 843 183 GLU N N 116.24 0.10 1 - 844 184 VAL H H 7.15 0.010 1 - 845 184 VAL C C 178.23 0.10 1 - 846 184 VAL CA C 66.77 0.10 1 - 847 184 VAL CB C 32.04 0.10 1 - 848 184 VAL N N 117.00 0.10 1 - 849 185 HIS H H 8.82 0.010 1 - 850 185 HIS C C 177.78 0.10 1 - 851 185 HIS CA C 62.28 0.10 1 - 852 185 HIS CB C 28.36 0.10 1 - 853 185 HIS N N 120.52 0.10 1 - 854 186 GLU H H 8.97 0.010 1 - 855 186 GLU C C 180.33 0.10 1 - 856 186 GLU CA C 59.81 0.10 1 - 857 186 GLU CB C 29.17 0.10 1 - 858 186 GLU N N 118.15 0.10 1 - 859 187 LYS H H 7.60 0.010 1 - 860 187 LYS C C 180.70 0.10 1 - 861 187 LYS CA C 59.37 0.10 1 - 862 187 LYS CB C 32.09 0.10 1 - 863 187 LYS N N 120.96 0.10 1 - 864 188 LEU H H 8.79 0.010 1 - 865 188 LEU C C 178.48 0.10 1 - 866 188 LEU CA C 57.92 0.10 1 - 868 188 LEU N N 122.18 0.10 1 - 869 189 ARG H H 8.52 0.010 1 - 870 189 ARG C C 179.56 0.10 1 - 871 189 ARG CA C 60.85 0.10 1 - 872 189 ARG CB C 28.15 0.10 1 - 873 189 ARG N N 121.68 0.10 1 - 874 190 GLY H H 8.19 0.010 1 - 875 190 GLY C C 176.58 0.10 1 - 876 190 GLY CA C 46.79 0.10 1 - 877 190 GLY N N 105.00 0.10 1 - 878 191 TRP H H 8.25 0.010 1 - 879 191 TRP C C 180.13 0.10 1 - 880 191 TRP CA C 62.47 0.10 1 - 881 191 TRP CB C 29.42 0.10 1 - 882 191 TRP N N 126.05 0.10 1 - 883 192 LEU H H 8.29 0.010 1 - 884 192 LEU C C 178.76 0.10 1 - 885 192 LEU CA C 58.19 0.10 1 - 886 192 LEU CB C 41.79 0.10 1 - 887 192 LEU N N 119.24 0.10 1 - 888 193 LYS H H 7.95 0.010 1 - 889 193 LYS C C 176.98 0.10 1 - 890 193 LYS CA C 59.26 0.10 1 - 891 193 LYS CB C 32.00 0.10 1 - 892 193 LYS N N 120.05 0.10 1 - 893 194 SER H H 7.47 0.010 1 - 894 194 SER C C 175.95 0.10 1 - 895 194 SER CA C 59.75 0.10 1 - 896 194 SER CB C 63.94 0.10 1 - 897 194 SER N N 109.38 0.10 1 - 898 195 HIS H H 7.91 0.010 1 - 899 195 HIS C C 174.67 0.10 1 - 900 195 HIS CA C 56.99 0.10 1 - 901 195 HIS CB C 27.54 0.10 1 - 902 195 HIS N N 114.86 0.10 1 - 903 196 VAL H H 7.65 0.010 1 - 904 196 VAL C C 174.76 0.10 1 - 905 196 VAL CA C 64.79 0.10 1 - 906 196 VAL CB C 31.85 0.10 1 - 907 196 VAL N N 120.85 0.10 1 - 908 197 SER H H 7.57 0.010 1 - 909 197 SER C C 174.34 0.10 1 - 910 197 SER CA C 58.16 0.10 1 - 911 197 SER CB C 65.10 0.10 1 - 912 197 SER N N 111.46 0.10 1 - 913 198 ASP H H 8.93 0.010 1 - 914 198 ASP C C 178.03 0.10 1 - 915 198 ASP CA C 57.66 0.10 1 - 916 198 ASP CB C 41.29 0.10 1 - 917 198 ASP N N 121.59 0.10 1 - 918 199 ALA H H 8.28 0.010 1 - 919 199 ALA C C 181.44 0.10 1 - 920 199 ALA CA C 55.26 0.10 1 - 921 199 ALA CB C 17.97 0.10 1 - 922 199 ALA N N 120.57 0.10 1 - 923 200 VAL H H 7.80 0.010 1 - 924 200 VAL C C 179.56 0.10 1 - 925 200 VAL CA C 66.25 0.10 1 - 926 200 VAL CB C 31.06 0.10 1 - 927 200 VAL N N 119.90 0.10 1 - 928 201 ALA H H 7.92 0.010 1 - 929 201 ALA C C 178.02 0.10 1 - 930 201 ALA CA C 55.59 0.10 1 - 931 201 ALA CB C 18.52 0.10 1 - 932 201 ALA N N 124.93 0.10 1 - 933 202 GLN H H 8.01 0.010 1 - 934 202 GLN C C 178.54 0.10 1 - 935 202 GLN CA C 57.35 0.10 1 - 936 202 GLN CB C 28.34 0.10 1 - 937 202 GLN N N 110.43 0.10 1 - 938 203 SER H H 7.70 0.010 1 - 939 203 SER C C 175.09 0.10 1 - 940 203 SER CA C 59.13 0.10 1 - 941 203 SER CB C 65.48 0.10 1 - 942 203 SER N N 111.32 0.10 1 - 943 204 THR H H 7.33 0.010 1 - 945 204 THR CA C 64.26 0.10 1 - 946 204 THR CB C 69.51 0.10 1 - 947 204 THR N N 121.21 0.10 1 - 948 205 ARG H H 9.34 0.010 1 - 953 206 ILE H H 9.98 0.010 1 - 954 206 ILE CA C 60.30 0.10 1 - 955 206 ILE CB C 37.74 0.10 1 - 960 209 GLY H H 9.34 0.010 1 - 961 209 GLY CA C 45.53 0.10 1 - 963 211 SER C C 174.95 0.10 1 - 964 211 SER CA C 59.35 0.10 1 - 965 211 SER CB C 62.56 0.10 1 - 966 212 VAL H H 7.88 0.010 1 - 967 212 VAL C C 173.87 0.10 1 - 968 212 VAL CA C 61.55 0.10 1 - 970 212 VAL N N 130.70 0.10 1 - 971 213 THR H H 9.08 0.010 1 - 972 213 THR C C 175.43 0.10 1 - 973 213 THR CA C 58.62 0.10 1 - 975 213 THR N N 117.82 0.10 1 - 976 214 GLY H H 10.11 0.010 1 - 977 214 GLY C C 176.02 0.10 1 - 978 214 GLY CA C 46.80 0.10 1 - 979 214 GLY N N 108.37 0.10 1 - 980 215 GLY H H 8.08 0.010 1 - 981 215 GLY C C 175.12 0.10 1 - 982 215 GLY CA C 45.90 0.10 1 - 983 215 GLY N N 105.86 0.10 1 - 984 216 ASN H H 7.55 0.010 1 - 985 216 ASN C C 179.15 0.10 1 - 986 216 ASN CA C 51.95 0.10 1 - 987 216 ASN CB C 39.25 0.10 1 - 988 216 ASN N N 117.24 0.10 1 - 989 217 CYS H H 7.61 0.010 1 - 990 217 CYS C C 176.55 0.10 1 - 991 217 CYS CA C 60.79 0.10 1 - 992 217 CYS CB C 26.86 0.10 1 - 993 217 CYS N N 117.01 0.10 1 - 994 218 LYS H H 8.55 0.010 1 - 995 218 LYS C C 179.88 0.10 1 - 996 218 LYS CA C 61.29 0.10 1 - 997 218 LYS CB C 30.90 0.10 1 - 998 218 LYS N N 125.14 0.10 1 - 999 219 GLU H H 8.48 0.010 1 - 1000 219 GLU C C 180.99 0.10 1 - 1001 219 GLU CA C 59.20 0.10 1 - 1002 219 GLU CB C 28.96 0.10 1 - 1003 219 GLU N N 120.38 0.10 1 - 1004 220 LEU H H 7.63 0.010 1 - 1005 220 LEU C C 177.93 0.10 1 - 1006 220 LEU CA C 58.67 0.10 1 - 1007 220 LEU CB C 43.86 0.10 1 - 1008 220 LEU N N 119.82 0.10 1 - 1009 221 ALA H H 8.48 0.010 1 - 1010 221 ALA C C 177.10 0.10 1 - 1011 221 ALA CA C 53.68 0.10 1 - 1012 221 ALA CB C 18.94 0.10 1 - 1013 221 ALA N N 117.05 0.10 1 - 1014 222 SER H H 7.31 0.010 1 - 1015 222 SER C C 175.31 0.10 1 - 1016 222 SER CA C 59.01 0.10 1 - 1017 222 SER CB C 63.75 0.10 1 - 1018 222 SER N N 109.66 0.10 1 - 1019 223 GLN H H 7.41 0.010 1 - 1020 223 GLN C C 177.77 0.10 1 - 1021 223 GLN CA C 54.84 0.10 1 - 1022 223 GLN CB C 26.76 0.10 1 - 1023 223 GLN N N 121.11 0.10 1 - 1024 224 HIS H H 8.63 0.010 1 - 1025 224 HIS C C 176.63 0.10 1 - 1026 224 HIS CA C 59.17 0.10 1 - 1027 224 HIS CB C 29.48 0.10 1 - 1028 224 HIS N N 120.66 0.10 1 - 1029 225 ASP H H 10.16 0.010 1 - 1030 225 ASP C C 174.60 0.10 1 - 1031 225 ASP CA C 54.78 0.10 1 - 1032 225 ASP CB C 41.75 0.10 1 - 1033 225 ASP N N 115.45 0.10 1 - 1034 226 VAL H H 7.05 0.010 1 - 1035 226 VAL C C 174.94 0.10 1 - 1036 226 VAL CA C 62.77 0.10 1 - 1038 226 VAL N N 119.81 0.10 1 - 1039 227 ASP H H 8.50 0.010 1 - 1040 227 ASP C C 172.29 0.10 1 - 1041 227 ASP CA C 54.48 0.10 1 - 1042 227 ASP CB C 42.07 0.10 1 - 1043 227 ASP N N 124.02 0.10 1 - 1044 228 GLY H H 6.94 0.010 1 - 1045 228 GLY C C 173.81 0.10 1 - 1046 228 GLY CA C 43.09 0.10 1 - 1047 228 GLY N N 102.82 0.10 1 - 1048 229 PHE H H 8.28 0.010 1 - 1049 229 PHE C C 174.16 0.10 1 - 1050 229 PHE CA C 55.15 0.10 1 - 1051 229 PHE CB C 46.69 0.10 1 - 1052 229 PHE N N 113.56 0.10 1 - 1053 230 LEU H H 8.48 0.010 1 - 1055 230 LEU CA C 53.83 0.10 1 - 1057 230 LEU N N 124.34 0.10 1 - 1058 231 VAL H H 9.31 0.010 1 - 1059 231 VAL C C 175.27 0.10 1 - 1060 231 VAL CA C 62.85 0.10 1 - 1063 232 GLY H H 8.61 0.010 1 - 1064 232 GLY CA C 44.15 0.10 1 - 1065 232 GLY N N 115.60 0.10 1 - 1066 233 GLY C C 175.97 0.10 1 - 1067 233 GLY CA C 45.34 0.10 1 - 1068 234 ALA H H 8.70 0.010 1 - 1069 234 ALA C C 177.79 0.10 1 - 1070 234 ALA CA C 54.54 0.10 1 - 1071 234 ALA CB C 18.29 0.10 1 - 1072 234 ALA N N 121.82 0.10 1 - 1073 235 SER H H 8.43 0.010 1 - 1074 235 SER C C 173.85 0.10 1 - 1075 235 SER CA C 60.35 0.10 1 - 1076 235 SER CB C 63.76 0.10 1 - 1077 235 SER N N 111.97 0.10 1 - 1078 236 LEU H H 6.81 0.010 1 - 1079 236 LEU C C 176.12 0.10 1 - 1080 236 LEU CA C 54.32 0.10 1 - 1081 236 LEU CB C 42.23 0.10 1 - 1083 237 LYS H H 7.35 0.010 1 - 1084 237 LYS C C 175.10 0.10 1 - 1085 237 LYS CA C 53.67 0.10 1 - 1086 237 LYS CB C 34.12 0.10 1 - 1087 237 LYS N N 118.87 0.10 1 - 1088 238 PRO C C 178.48 0.10 1 - 1089 238 PRO CA C 65.56 0.10 1 - 1090 238 PRO CB C 30.99 0.10 1 - 1091 239 GLU H H 7.79 0.010 1 - 1092 239 GLU C C 176.29 0.10 1 - 1093 239 GLU CA C 57.84 0.10 1 - 1094 239 GLU CB C 29.90 0.10 1 - 1095 239 GLU N N 115.26 0.10 1 - 1096 240 PHE H H 8.41 0.010 1 - 1097 240 PHE C C 177.56 0.10 1 - 1098 240 PHE CA C 59.38 0.10 1 - 1099 240 PHE CB C 39.43 0.10 1 - 1100 240 PHE N N 121.49 0.10 1 - 1101 241 VAL H H 7.67 0.010 1 - 1102 241 VAL C C 176.55 0.10 1 - 1103 241 VAL CA C 66.52 0.10 1 - 1104 241 VAL CB C 32.05 0.10 1 - 1105 241 VAL N N 114.64 0.10 1 - 1106 242 ASP H H 6.84 0.010 1 - 1107 242 ASP C C 178.65 0.10 1 - 1108 242 ASP CA C 57.24 0.10 1 - 1109 242 ASP CB C 39.86 0.10 1 - 1110 242 ASP N N 117.32 0.10 1 - 1111 243 ILE H H 7.41 0.010 1 - 1112 243 ILE C C 178.44 0.10 1 - 1113 243 ILE CA C 64.94 0.10 1 - 1114 243 ILE CB C 38.07 0.10 1 - 1115 243 ILE N N 120.06 0.10 1 - 1116 244 ILE H H 7.82 0.010 1 - 1117 244 ILE C C 177.10 0.10 1 - 1118 244 ILE CA C 65.67 0.10 1 - 1119 244 ILE CB C 37.16 0.10 1 - 1120 244 ILE N N 120.20 0.10 1 - 1121 245 ASN H H 7.24 0.010 1 - 1122 245 ASN C C 176.77 0.10 1 - 1123 245 ASN CA C 52.79 0.10 1 - 1124 245 ASN CB C 38.01 0.10 1 - 1125 245 ASN N N 116.16 0.10 1 - 1126 246 ALA H H 7.37 0.010 1 - 1127 246 ALA C C 178.34 0.10 1 - 1128 246 ALA CA C 55.64 0.10 1 - 1129 246 ALA CB C 20.69 0.10 1 - 1130 246 ALA N N 120.91 0.10 1 - 1131 247 LYS H H 8.55 0.010 1 - 1136 248 HIS H H 7.69 0.010 1 - - stop_ - -save_ - - -save_15N_T1_600MHz - _Saveframe_category T1_relaxation - - loop_ - _Experiment_label - - $1H-15N_T1_8 - - stop_ - - loop_ - _Sample_label - - $2H,15N_sample - - stop_ - - - _Sample_conditions_label $standard_conditions - _Spectrometer_frequency_1H 600 - _T1_coherence_type Nz - _T1_value_units s - _Mol_system_component_name "WT TIM chain 1" - - loop_ - _T1_ID - _Residue_seq_code - _Residue_label - _Atom_name - _T1_value - _T1_value_error - - 1 4 ARG N 1.762 0.0310 - 2 5 LYS N 2.404 0.0330 - 3 6 PHE N 2.566 0.0400 - 4 9 GLY N 2.039 0.188 - 5 10 GLY N 1.962 0.222 - 6 11 ASN N 2.812 0.155 - 7 13 LYS N 2.396 0.0480 - 8 14 MET N 2.664 0.0900 - 9 15 ASN N 2.532 0.0590 - 10 16 GLY N 2.620 0.0590 - 11 17 ASP N 2.839 0.0870 - 12 18 LYS N 3.001 0.0680 - 13 19 LYS N 2.813 0.0660 - 14 20 SER N 2.787 0.0870 - 15 21 LEU N 2.930 0.179 - 16 22 GLY N 2.834 0.114 - 17 23 GLU N 2.810 0.0560 - 18 24 LEU N 3.022 0.0660 - 19 26 HIS N 2.710 0.0700 - 20 27 THR N 2.911 0.0390 - 21 29 ASN N 2.924 0.0700 - 22 30 GLY N 2.607 0.0400 - 23 31 ALA N 2.869 0.0420 - 24 32 LYS N 2.368 0.0670 - 25 33 LEU N 2.487 0.0260 - 26 34 SER N 2.278 0.0330 - 27 35 ALA N 2.260 0.0730 - 28 36 ASP N 1.997 0.0200 - 29 37 THR N 2.146 0.0340 - 30 38 GLU N 2.431 0.0540 - 31 39 VAL N 2.506 0.0400 - 32 40 VAL N 1.729 0.177 - 33 42 GLY N 2.164 0.320 - 34 46 ILE N 2.291 0.0410 - 35 48 LEU N 2.839 0.156 - 36 49 ASP N 2.736 0.0680 - 37 50 PHE N 2.838 0.0440 - 38 53 GLN N 2.615 0.0550 - 39 54 LYS N 2.602 0.0320 - 40 56 ASP N 2.441 0.0750 - 41 57 ALA N 2.387 0.0350 - 42 58 LYS N 2.268 0.0550 - 43 59 ILE N 2.574 0.0240 - 44 60 GLY N 2.894 0.0540 - 45 61 VAL N 2.448 0.0580 - 46 63 ALA N 1.684 0.0790 - 47 64 GLN N 3.087 0.109 - 48 65 ASN N 2.485 0.0260 - 49 66 CYS N 2.680 0.0770 - 50 67 TYR N 2.791 0.198 - 51 71 LYS N 2.445 0.0270 - 52 72 GLY N 2.496 0.0600 - 53 73 ALA N 2.392 0.0520 - 54 74 PHE N 2.704 0.0500 - 55 75 THR N 2.607 0.129 - 56 76 GLY N 2.559 0.0500 - 57 77 GLU N 2.692 0.0550 - 58 78 ILE N 2.812 0.0520 - 59 79 SER N 2.597 0.0660 - 60 81 ALA N 2.452 0.0450 - 61 82 MET N 2.355 0.0890 - 62 85 ASP N 2.572 0.0320 - 63 87 GLY N 2.387 0.0820 - 64 88 ALA N 3.026 0.0480 - 65 89 ALA N 2.560 0.143 - 66 90 TRP N 2.426 0.0510 - 67 94 GLY N 3.125 0.170 - 68 95 HIS N 2.577 0.114 - 69 97 GLU N 2.140 0.290 - 70 98 ARG N 3.039 0.176 - 71 100 HIS N 2.609 0.124 - 72 101 VAL N 2.417 0.103 - 73 102 PHE N 3.107 0.178 - 74 103 GLY N 2.726 0.0720 - 75 104 GLU N 2.380 0.0350 - 76 105 SER N 3.045 0.0300 - 77 106 ASP N 2.489 0.0350 - 78 107 GLU N 2.291 0.0540 - 79 108 LEU N 2.457 0.0310 - 80 109 ILE N 2.360 0.0670 - 81 110 GLY N 2.637 0.0690 - 82 111 GLN N 2.477 0.0740 - 83 113 VAL N 2.212 0.181 - 84 115 HIS N 2.564 0.0750 - 85 116 ALA N 2.264 0.124 - 86 118 ALA N 2.346 0.0430 - 87 119 GLU N 2.604 0.0550 - 88 120 GLY N 2.530 0.0500 - 89 121 LEU N 2.453 0.0290 - 90 122 GLY N 2.400 0.0380 - 91 128 GLY N 2.617 0.228 - 92 129 GLU N 2.686 0.111 - 93 130 LYS N 2.391 0.0810 - 94 131 LEU N 2.615 0.102 - 95 132 ASP N 2.615 0.0690 - 96 133 GLU N 2.655 0.102 - 97 135 GLU N 2.703 0.0570 - 98 136 ALA N 2.580 0.0450 - 99 137 GLY N 2.400 0.0420 - 100 138 ILE N 2.540 0.0890 - 101 139 THR N 2.458 0.0680 - 102 140 GLU N 2.433 0.0840 - 103 141 LYS N 2.546 0.0840 - 104 142 VAL N 2.533 0.101 - 105 143 VAL N 2.525 0.0970 - 106 144 PHE N 2.392 0.0840 - 107 145 GLU N 2.346 0.0750 - 108 146 GLN N 2.358 0.106 - 109 147 THR N 2.904 0.104 - 110 148 LYS N 2.224 0.0670 - 111 149 ALA N 2.437 0.0810 - 112 150 ILE N 2.993 0.685 - 113 152 ASP N 2.368 0.0390 - 114 153 ASN N 2.486 0.0470 - 115 154 VAL N 2.610 0.0500 - 116 156 ASP N 2.681 0.115 - 117 157 TRP N 2.346 0.0440 - 118 158 SER N 2.238 0.0380 - 119 159 LYS N 1.860 0.0410 - 120 160 VAL N 2.903 0.113 - 121 161 VAL N 2.476 0.0300 - 122 167 VAL N 2.493 0.263 - 123 168 TRP N 3.037 0.299 - 124 169 ALA N 2.179 0.0540 - 125 170 ILE N 2.538 0.0870 - 126 172 THR N 1.977 0.142 - 127 173 GLY N 1.938 0.175 - 128 174 LYS N 2.387 0.0840 - 129 175 THR N 1.666 0.0860 - 130 176 ALA N 2.063 0.0350 - 131 177 THR N 2.575 0.0680 - 132 179 GLN N 2.245 0.0380 - 133 180 GLN N 2.299 0.0690 - 134 181 ALA N 2.208 0.151 - 135 182 GLN N 2.379 0.0770 - 136 183 GLU N 2.197 0.0960 - 137 184 VAL N 2.483 0.0380 - 138 185 HIS N 2.515 0.193 - 139 186 GLU N 2.680 0.171 - 140 187 LYS N 2.217 0.0800 - 141 190 GLY N 2.385 0.0450 - 142 194 SER N 2.302 0.0550 - 143 195 HIS N 2.547 0.0440 - 144 196 VAL N 2.784 0.0340 - 145 197 SER N 2.624 0.0400 - 146 198 ASP N 2.339 0.0890 - 147 199 ALA N 2.368 0.0550 - 148 200 VAL N 2.439 0.0740 - 149 201 ALA N 2.477 0.0560 - 150 202 GLN N 2.392 0.0430 - 151 203 SER N 2.329 0.101 - 152 204 THR N 2.620 0.0900 - 153 205 ARG N 3.091 0.220 - 154 212 VAL N 2.403 0.296 - 155 213 THR N 3.017 0.0770 - 156 214 GLY N 2.756 0.0630 - 157 215 GLY N 3.018 0.205 - 158 216 ASN N 2.903 0.0970 - 159 217 CYS N 2.541 0.167 - 160 218 LYS N 2.391 0.0150 - 161 219 GLU N 2.312 0.0630 - 162 220 LEU N 2.577 0.133 - 163 221 ALA N 2.409 0.0530 - 164 222 SER N 2.573 0.0540 - 165 223 GLN N 2.656 0.0660 - 166 224 HIS N 2.458 0.0470 - 167 225 ASP N 2.494 0.128 - 168 226 VAL N 3.099 0.0740 - 169 227 ASP N 2.833 0.136 - 170 235 SER N 2.292 0.0990 - 171 236 LEU N 2.306 0.0630 - 172 237 LYS N 2.485 0.0720 - 173 239 GLU N 2.317 0.0710 - 174 240 PHE N 2.665 0.0630 - 175 241 VAL N 2.455 0.0650 - 176 242 ASP N 2.681 0.114 - 177 243 ILE N 2.583 0.200 - 178 245 ASN N 2.645 0.0490 - 179 246 ALA N 2.863 0.0510 - 180 247 LYS N 2.564 0.0380 - 181 248 HIS N 1.339 0.00700 - - stop_ - -save_ - - -save_15N_T1_800MHz - _Saveframe_category T1_relaxation - - loop_ - _Experiment_label - - $1H-15N_T1_8 - - stop_ - - loop_ - _Sample_label - - $2H,15N_sample - - stop_ - - - _Sample_conditions_label $standard_conditions - _Spectrometer_frequency_1H 800 - _T1_coherence_type Nz - _T1_value_units s - _Mol_system_component_name "WT TIM chain 1" - - loop_ - _T1_ID - _Residue_seq_code - _Residue_label - _Atom_name - _T1_value - _T1_value_error - - 1 4 ARG N 2.181 0 - 2 5 LYS N 3.440 0 - 3 6 PHE N 3.430 0.0130 - 4 9 GLY N 3.178 0.372 - 5 10 GLY N 2.542 0.188 - 6 11 ASN N 4.053 0 - 7 13 LYS N 3.481 0 - 8 14 MET N 3.790 0.00200 - 9 15 ASN N 3.704 0 - 10 16 GLY N 3.860 0 - 11 17 ASP N 4.183 0 - 12 18 LYS N 4.529 0.0400 - 13 19 LYS N 4.059 0 - 14 20 SER N 4.056 0.00100 - 15 21 LEU N 4.209 0.00300 - 16 22 GLY N 4.106 0 - 17 23 GLU N 3.884 0 - 18 24 LEU N 4.111 0 - 19 26 HIS N 4.039 0 - 20 27 THR N 4.195 0 - 21 29 ASN N 4.304 0 - 22 30 GLY N 3.638 0 - 23 31 ALA N 3.703 0 - 24 32 LYS N 3.136 0 - 25 33 LEU N 3.253 0 - 26 34 SER N 3.080 0 - 27 35 ALA N 2.967 0 - 28 36 ASP N 2.650 0 - 29 37 THR N 3.089 0 - 30 38 GLU N 3.580 0.0370 - 31 39 VAL N 3.759 0 - 32 40 VAL N 2.665 0.0170 - 33 42 GLY N 3.041 0.345 - 34 46 ILE N 3.017 0 - 35 48 LEU N 3.903 0.0150 - 36 49 ASP N 4.027 0.00100 - 37 50 PHE N 4.283 0 - 38 53 GLN N 3.952 0 - 39 54 LYS N 3.521 0 - 40 56 ASP N 3.656 0 - 41 57 ALA N 3.579 0 - 42 58 LYS N 3.177 0.0260 - 43 59 ILE N 3.512 0 - 44 60 GLY N 3.943 0.0640 - 45 61 VAL N 3.623 0 - 46 63 ALA N 2.943 0.167 - 47 64 GLN N 4.609 0.00200 - 48 65 ASN N 3.688 0 - 49 66 CYS N 3.835 0 - 50 67 TYR N 3.771 0.102 - 51 71 LYS N 3.680 0 - 52 72 GLY N 3.428 0.0340 - 53 73 ALA N 3.419 0 - 54 74 PHE N 4.051 0.00100 - 55 75 THR N 4.141 0.00500 - 56 76 GLY N 3.669 0.00100 - 57 77 GLU N 3.675 0.00100 - 58 78 ILE N 3.986 0 - 59 79 SER N 3.715 0.157 - 60 81 ALA N 3.699 0.115 - 61 82 MET N 2.869 0.00100 - 62 85 ASP N 3.252 0 - 63 87 GLY N 3.439 0.0300 - 64 88 ALA N 3.842 0 - 65 89 ALA N 3.737 0 - 66 90 TRP N 3.646 0.00200 - 67 94 GLY N 4.740 0.00500 - 68 95 HIS N 3.609 0.00300 - 69 97 GLU N 3.876 1.02 - 70 98 ARG N 3.778 0.0110 - 71 100 HIS N 3.819 0.00300 - 72 101 VAL N 3.702 0.00200 - 73 102 PHE N 4.141 0.00300 - 74 103 GLY N 3.863 0 - 75 104 GLU N 3.343 0 - 76 105 SER N 4.299 0 - 77 106 ASP N 3.382 0 - 78 107 GLU N 3.299 0 - 79 108 LEU N 3.523 0 - 80 109 ILE N 3.609 0.00100 - 81 110 GLY N 3.372 0.0500 - 82 111 GLN N 3.370 0.0550 - 83 113 VAL N 3.267 0.0930 - 84 115 HIS N 3.601 0 - 85 116 ALA N 3.409 0 - 86 118 ALA N 3.449 0 - 87 119 GLU N 3.422 0 - 88 120 GLY N 3.243 0 - 89 121 LEU N 3.509 0 - 90 122 GLY N 3.788 0 - 91 128 GLY N 3.965 0.270 - 92 129 GLU N 4.180 0.00100 - 93 130 LYS N 3.441 0.0430 - 94 131 LEU N 4.138 0.0110 - 95 132 ASP N 3.610 0.00100 - 96 133 GLU N 3.718 0.00100 - 97 135 GLU N 4.047 0.00100 - 98 136 ALA N 3.763 0.0550 - 99 137 GLY N 3.788 0 - 100 138 ILE N 3.868 0.00100 - 101 139 THR N 3.363 0 - 102 140 GLU N 3.628 0 - 103 141 LYS N 3.632 0 - 104 142 VAL N 3.649 0 - 105 143 VAL N 3.548 0.0360 - 106 144 PHE N 3.407 0.00100 - 107 145 GLU N 3.341 0 - 108 146 GLN N 3.506 0.00100 - 109 147 THR N 4.448 0.00400 - 110 148 LYS N 3.236 0.00100 - 111 149 ALA N 3.505 0.115 - 112 150 ILE N 3.315 0.0390 - 113 152 ASP N 3.513 0 - 114 153 ASN N 3.701 0.00100 - 115 154 VAL N 3.936 0 - 116 156 ASP N 3.382 0 - 117 157 TRP N 3.283 0 - 118 158 SER N 3.075 0.00100 - 119 159 LYS N 2.551 0 - 120 160 VAL N 4.288 0.00500 - 121 161 VAL N 3.596 0.0400 - 122 167 VAL N 3.547 0.201 - 123 168 TRP N 3.162 0.228 - 124 169 ALA N 3.108 0.00200 - 125 170 ILE N 3.782 0 - 126 172 THR N 2.619 0.0400 - 127 173 GLY N 2.447 0.197 - 128 174 LYS N 2.821 0.00500 - 129 175 THR N 2.210 0.00700 - 130 176 ALA N 2.794 0 - 131 177 THR N 3.536 0.00300 - 132 179 GLN N 3.468 0.00100 - 133 180 GLN N 3.282 0.00100 - 134 181 ALA N 2.797 0.126 - 135 182 GLN N 3.578 0.00100 - 136 183 GLU N 3.047 0.0190 - 137 184 VAL N 3.464 0 - 138 185 HIS N 3.372 0.0110 - 139 186 GLU N 4.518 0.00500 - 140 187 LYS N 3.003 0 - 141 190 GLY N 3.414 0 - 142 194 SER N 3.355 0 - 143 195 HIS N 3.682 0.00100 - 144 196 VAL N 3.897 0.00100 - 145 197 SER N 3.810 0 - 146 198 ASP N 3.218 0.00100 - 147 199 ALA N 3.319 0 - 148 200 VAL N 3.650 0.00100 - 149 201 ALA N 3.487 0 - 150 202 GLN N 3.378 0.00100 - 151 203 SER N 3.240 0.0400 - 152 204 THR N 3.485 0.00200 - 153 205 ARG N 3.935 0.00600 - 154 212 VAL N 3.020 0.0820 - 155 213 THR N 3.897 0.0560 - 156 214 GLY N 3.983 0.00100 - 157 215 GLY N 4.055 0.00300 - 158 216 ASN N 4.003 0.00700 - 159 217 CYS N 3.446 0.0890 - 160 218 LYS N 3.386 0 - 161 219 GLU N 3.472 0.00100 - 162 220 LEU N 3.548 0.181 - 163 221 ALA N 3.682 0.00100 - 164 222 SER N 3.669 0.00100 - 165 223 GLN N 3.782 0 - 166 224 HIS N 3.248 0.0280 - 167 225 ASP N 3.911 0.00800 - 168 226 VAL N 4.705 0 - 169 227 ASP N 3.896 0.00400 - 170 235 SER N 3.204 0.168 - 171 236 LEU N 3.436 0.00200 - 172 237 LYS N 3.665 0 - 173 239 GLU N 3.319 0 - 174 240 PHE N 3.724 0.0770 - 175 241 VAL N 3.401 0.00100 - 176 242 ASP N 3.892 0 - 177 243 ILE N 3.626 0.263 - 178 245 ASN N 3.831 0 - 179 246 ALA N 3.603 0 - 180 247 LYS N 3.546 0 - 181 248 HIS N 1.571 0 - - stop_ - -save_ - - -save_15N_T2_600MHz - _Saveframe_category T2_relaxation - - loop_ - _Experiment_label - - $1H-15N_T2_9 - - stop_ - - loop_ - _Sample_label - - $2H,15N_sample - - stop_ - - - _Sample_conditions_label $standard_conditions - _Spectrometer_frequency_1H 600 - _T2_coherence_type Nx - _T2_value_units s - _Mol_system_component_name "WT TIM chain 1" - - loop_ - _T2_ID - _Residue_seq_code - _Residue_label - _Atom_name - _T2_value - _T2_value_error - _Rex_value - _Rex_error - - 1 4 ARG N 0.03877 0 ? ? - 2 5 LYS N 0.02664 0.00047 ? ? - 3 6 PHE N 0.02234 0 ? ? - 4 9 GLY N 0.02269 0.00014 ? ? - 5 10 GLY N 0.02462 0.00011 ? ? - 6 11 ASN N 0.02374 0 ? ? - 7 13 LYS N 0.02382 0 ? ? - 8 14 MET N 0.02413 0.00052 ? ? - 9 15 ASN N 0.02698 0 ? ? - 10 16 GLY N 0.02810 0 ? ? - 11 17 ASP N 0.02152 0.00023 ? ? - 12 18 LYS N 0.02053 0 ? ? - 13 19 LYS N 0.02250 0 ? ? - 14 20 SER N 0.02217 0 ? ? - 15 21 LEU N 0.01988 0.000020 ? ? - 16 22 GLY N 0.02117 0 ? ? - 17 23 GLU N 0.02208 0 ? ? - 18 24 LEU N 0.02066 0 ? ? - 19 26 HIS N 0.02114 0 ? ? - 20 27 THR N 0.02220 0 ? ? - 21 29 ASN N 0.02280 0.00044 ? ? - 22 30 GLY N 0.02509 0 ? ? - 23 31 ALA N 0.02323 0 ? ? - 24 32 LYS N 0.02940 0 ? ? - 25 33 LEU N 0.03243 0.00041 ? ? - 26 34 SER N 0.02972 0 ? ? - 27 35 ALA N 0.02473 0 ? ? - 28 36 ASP N 0.03059 0.00034 ? ? - 29 37 THR N 0.02820 0 ? ? - 30 38 GLU N 0.02294 0 ? ? - 31 39 VAL N 0.02750 0.00033 ? ? - 32 40 VAL N 0.03972 0.0021 ? ? - 33 42 GLY N 0.02272 0.00010 ? ? - 34 46 ILE N 0.02440 0 ? ? - 35 48 LEU N 0.02470 0.00010 ? ? - 36 49 ASP N 0.02195 0 ? ? - 37 50 PHE N 0.02302 0 ? ? - 38 53 GLN N 0.02228 0 ? ? - 39 54 LYS N 0.02538 0 ? ? - 40 56 ASP N 0.02514 0 ? ? - 41 57 ALA N 0.02761 0 ? ? - 42 58 LYS N 0.02576 0 ? ? - 43 59 ILE N 0.02482 0.00068 ? ? - 44 60 GLY N 0.02271 0 ? ? - 45 61 VAL N 0.02509 0 ? ? - 46 63 ALA N 0.03116 0.000030 ? ? - 47 64 GLN N 0.02306 0 ? ? - 48 65 ASN N 0.02536 0 ? ? - 49 66 CYS N 0.02551 0 ? ? - 50 67 TYR N 0.02707 0.000020 ? ? - 51 71 LYS N 0.02558 0 ? ? - 52 72 GLY N 0.02603 0.00071 ? ? - 53 73 ALA N 0.03123 0.00063 ? ? - 54 74 PHE N 0.02667 0.00048 ? ? - 55 75 THR N 0.02395 0.00058 ? ? - 56 76 GLY N 0.02492 0.00034 ? ? - 57 77 GLU N 0.01997 0 ? ? - 58 78 ILE N 0.02542 0.00036 ? ? - 59 79 SER N 0.01985 0.00062 ? ? - 60 81 ALA N 0.02338 0.00064 ? ? - 61 82 MET N 0.02641 0.0027 ? ? - 62 85 ASP N 0.02433 0.00059 ? ? - 63 87 GLY N 0.02411 0 ? ? - 64 88 ALA N 0.02220 0.00018 ? ? - 65 89 ALA N 0.02634 0 ? ? - 66 90 TRP N 0.02287 0.000010 ? ? - 67 94 GLY N 0.02056 0.000010 ? ? - 68 95 HIS N 0.02097 0.000010 ? ? - 69 97 GLU N 0.01705 0.00020 ? ? - 70 98 ARG N 0.01954 0.000030 ? ? - 71 100 HIS N 0.02398 0.00045 ? ? - 72 101 VAL N 0.02440 0.000010 ? ? - 73 102 PHE N 0.02268 0.000010 ? ? - 74 103 GLY N 0.02572 0 ? ? - 75 104 GLU N 0.02505 0 ? ? - 76 105 SER N 0.02255 0 ? ? - 77 106 ASP N 0.02612 0 ? ? - 78 107 GLU N 0.02583 0 ? ? - 79 108 LEU N 0.02438 0.00042 ? ? - 80 109 ILE N 0.02398 0 ? ? - 81 110 GLY N 0.02414 0.00035 ? ? - 82 111 GLN N 0.02341 0 ? ? - 83 113 VAL N 0.03107 0.0041 ? ? - 84 115 HIS N 0.02476 0.00016 ? ? - 85 116 ALA N 0.02187 0.0022 ? ? - 86 118 ALA N 0.02476 0 ? ? - 87 119 GLU N 0.02831 0.00041 ? ? - 88 120 GLY N 0.02570 0.00036 ? ? - 89 121 LEU N 0.02321 0 ? ? - 90 122 GLY N 0.02494 0 ? ? - 91 128 GLY N 0.02620 0.0026 ? ? - 92 129 GLU N 0.02020 0 ? ? - 93 130 LYS N 0.02475 0 ? ? - 94 131 LEU N 0.02293 0.00035 ? ? - 95 132 ASP N 0.02283 0.00072 ? ? - 96 133 GLU N 0.02554 0 ? ? - 97 135 GLU N 0.02050 0 ? ? - 98 136 ALA N 0.02362 0 ? ? - 99 137 GLY N 0.02494 0 ? ? - 100 138 ILE N 0.02455 0 ? ? - 101 139 THR N 0.02507 0.00066 ? ? - 102 140 GLU N 0.02391 0 ? ? - 103 141 LYS N 0.02580 0 ? ? - 104 142 VAL N 0.02268 0.00061 ? ? - 105 143 VAL N 0.02301 0 ? ? - 106 144 PHE N 0.02369 0.00093 ? ? - 107 145 GLU N 0.02411 0 ? ? - 108 146 GLN N 0.02417 0.00090 ? ? - 109 147 THR N 0.02478 0.000010 ? ? - 110 148 LYS N 0.02726 0 ? ? - 111 149 ALA N 0.02386 0.000010 ? ? - 112 150 ILE N 0.02101 0.00016 ? ? - 113 152 ASP N 0.02578 0 ? ? - 114 153 ASN N 0.02457 0 ? ? - 115 154 VAL N 0.02448 0 ? ? - 116 156 ASP N 0.02877 0 ? ? - 117 157 TRP N 0.02763 0 ? ? - 118 158 SER N 0.02692 0 ? ? - 119 159 LYS N 0.02917 0 ? ? - 120 160 VAL N 0.02309 0.0010 ? ? - 121 161 VAL N 0.02796 0.00058 ? ? - 122 167 VAL N 0.01405 0.000030 ? ? - 123 168 TRP N 0.02049 0.00082 ? ? - 124 169 ALA N 0.02391 0.000010 ? ? - 125 170 ILE N 0.02409 0.000010 ? ? - 126 172 THR N 0.02676 0.00011 ? ? - 127 173 GLY N 0.03207 0.0022 ? ? - 128 174 LYS N 0.01627 0.00026 ? ? - 129 175 THR N 0.03397 0.000040 ? ? - 130 176 ALA N 0.02264 0.00028 ? ? - 131 177 THR N 0.02106 0 ? ? - 132 179 GLN N 0.02597 0 ? ? - 133 180 GLN N 0.02652 0 ? ? - 134 181 ALA N 0.02255 0.00088 ? ? - 135 182 GLN N 0.02457 0 ? ? - 136 183 GLU N 0.02687 0.0011 ? ? - 137 184 VAL N 0.02471 0 ? ? - 138 185 HIS N 0.02414 0.000060 ? ? - 139 186 GLU N 0.01892 0.0011 ? ? - 140 187 LYS N 0.02443 0 ? ? - 141 190 GLY N 0.02386 0 ? ? - 142 194 SER N 0.02808 0.00037 ? ? - 143 195 HIS N 0.02692 0 ? ? - 144 196 VAL N 0.02425 0.00054 ? ? - 145 197 SER N 0.02899 0.00046 ? ? - 146 198 ASP N 0.02470 0.000010 ? ? - 147 199 ALA N 0.02579 0 ? ? - 148 200 VAL N 0.02498 0 ? ? - 149 201 ALA N 0.02440 0.00052 ? ? - 150 202 GLN N 0.02658 0 ? ? - 151 203 SER N 0.02616 0.000010 ? ? - 152 204 THR N 0.02206 0.000010 ? ? - 153 205 ARG N 0.02306 0.000020 ? ? - 154 212 VAL N 0.006670 0.00051 ? ? - 155 213 THR N 0.02258 0 ? ? - 156 214 GLY N 0.02154 0 ? ? - 157 215 GLY N 0.02211 0.000010 ? ? - 158 216 ASN N 0.02295 0.000030 ? ? - 159 217 CYS N 0.02269 0.000030 ? ? - 160 218 LYS N 0.02587 0 ? ? - 161 219 GLU N 0.02393 0.00034 ? ? - 162 220 LEU N 0.02361 0.00068 ? ? - 163 221 ALA N 0.02599 0 ? ? - 164 222 SER N 0.02797 0.00043 ? ? - 165 223 GLN N 0.02182 0 ? ? - 166 224 HIS N 0.02528 0.00031 ? ? - 167 225 ASP N 0.02621 0.0010 ? ? - 168 226 VAL N 0.02039 0 ? ? - 169 227 ASP N 0.02175 0.000020 ? ? - 170 235 SER N 0.02663 0.000030 ? ? - 171 236 LEU N 0.02326 0 ? ? - 172 237 LYS N 0.02338 0 ? ? - 173 239 GLU N 0.02251 0 ? ? - 174 240 PHE N 0.02112 0.00060 ? ? - 175 241 VAL N 0.02332 0 ? ? - 176 242 ASP N 0.02373 0.00086 ? ? - 177 243 ILE N 0.02417 0.000050 ? ? - 178 245 ASN N 0.02429 0 ? ? - 179 246 ALA N 0.02061 0 ? ? - 180 247 LYS N 0.02475 0 ? ? - 181 248 HIS N 0.03486 0 ? ? - - stop_ - -save_ - - -save_15N_T2_800MHz - _Saveframe_category T2_relaxation - - loop_ - _Experiment_label - - $1H-15N_T2_9 - - stop_ - - loop_ - _Sample_label - - $2H,15N_sample - - stop_ - - - _Sample_conditions_label $standard_conditions - _Spectrometer_frequency_1H 800 - _T2_coherence_type Nz - _T2_value_units s - _Mol_system_component_name "WT TIM chain 1" - - loop_ - _T2_ID - _Residue_seq_code - _Residue_label - _Atom_name - _T2_value - _T2_value_error - _Rex_value - _Rex_error - - 1 4 ARG N 0.03141 0 ? ? - 2 5 LYS N 0.02195 0 ? ? - 3 6 PHE N 0.01908 0 ? ? - 4 9 GLY N 0.01894 0.00010 ? ? - 5 10 GLY N 0.01819 0.00017 ? ? - 6 11 ASN N 0.01948 0 ? ? - 7 13 LYS N 0.01850 0 ? ? - 8 14 MET N 0.01974 0 ? ? - 9 15 ASN N 0.02163 0 ? ? - 10 16 GLY N 0.02572 0 ? ? - 11 17 ASP N 0.01813 0 ? ? - 12 18 LYS N 0.01691 0 ? ? - 13 19 LYS N 0.01832 0 ? ? - 14 20 SER N 0.01657 0 ? ? - 15 21 LEU N 0.01594 0 ? ? - 16 22 GLY N 0.01724 0 ? ? - 17 23 GLU N 0.01737 0 ? ? - 18 24 LEU N 0.01653 0 ? ? - 19 26 HIS N 0.01731 0 ? ? - 20 27 THR N 0.01657 0 ? ? - 21 29 ASN N 0.01772 0 ? ? - 22 30 GLY N 0.02005 0 ? ? - 23 31 ALA N 0.01804 0 ? ? - 24 32 LYS N 0.02467 0 ? ? - 25 33 LEU N 0.02540 0 ? ? - 26 34 SER N 0.02398 0 ? ? - 27 35 ALA N 0.02025 0 ? ? - 28 36 ASP N 0.02267 0 ? ? - 29 37 THR N 0.02268 0 ? ? - 30 38 GLU N 0.01978 0 ? ? - 31 39 VAL N 0.02229 0 ? ? - 32 40 VAL N 0.02954 0.00011 ? ? - 33 42 GLY N 0.01981 0.00020 ? ? - 34 46 ILE N 0.01958 0 ? ? - 35 48 LEU N 0.01842 0.000020 ? ? - 36 49 ASP N 0.01785 0 ? ? - 37 50 PHE N 0.01916 0 ? ? - 38 53 GLN N 0.01811 0 ? ? - 39 54 LYS N 0.01940 0 ? ? - 40 56 ASP N 0.02132 0 ? ? - 41 57 ALA N 0.02245 0 ? ? - 42 58 LYS N 0.02163 0 ? ? - 43 59 ILE N 0.01997 0 ? ? - 44 60 GLY N 0.01694 0 ? ? - 45 61 VAL N 0.02061 0 ? ? - 46 63 ALA N 0.02671 0.000020 ? ? - 47 64 GLN N 0.01930 0 ? ? - 48 65 ASN N 0.01961 0 ? ? - 49 66 CYS N 0.02002 0 ? ? - 50 67 TYR N 0.01807 0.000010 ? ? - 51 71 LYS N 0.01896 0 ? ? - 52 72 GLY N 0.02074 0 ? ? - 53 73 ALA N 0.02127 0 ? ? - 54 74 PHE N 0.02272 0 ? ? - 55 75 THR N 0.01807 0.000010 ? ? - 56 76 GLY N 0.02008 0 ? ? - 57 77 GLU N 0.01660 0 ? ? - 58 78 ILE N 0.01969 0 ? ? - 59 79 SER N 0.01316 0.000010 ? ? - 60 81 ALA N 0.01967 0 ? ? - 61 82 MET N 0.01933 0 ? ? - 62 85 ASP N 0.01902 0 ? ? - 63 87 GLY N 0.01759 0 ? ? - 64 88 ALA N 0.01625 0 ? ? - 65 89 ALA N 0.02145 0 ? ? - 66 90 TRP N 0.01717 0 ? ? - 67 94 GLY N 0.01493 0 ? ? - 68 95 HIS N 0.01646 0 ? ? - 69 97 GLU N 0.01151 0.00025 ? ? - 70 98 ARG N 0.01520 0.000010 ? ? - 71 100 HIS N 0.01940 0 ? ? - 72 101 VAL N 0.01927 0 ? ? - 73 102 PHE N 0.01754 0 ? ? - 74 103 GLY N 0.01979 0 ? ? - 75 104 GLU N 0.02081 0 ? ? - 76 105 SER N 0.01788 0 ? ? - 77 106 ASP N 0.02095 0 ? ? - 78 107 GLU N 0.02121 0 ? ? - 79 108 LEU N 0.01959 0 ? ? - 80 109 ILE N 0.01919 0 ? ? - 81 110 GLY N 0.01686 0 ? ? - 82 111 GLN N 0.01908 0 ? ? - 83 113 VAL N 0.01870 0.000010 ? ? - 84 115 HIS N 0.01906 0 ? ? - 85 116 ALA N 0.02009 0 ? ? - 86 118 ALA N 0.02039 0 ? ? - 87 119 GLU N 0.02222 0 ? ? - 88 120 GLY N 0.02060 0 ? ? - 89 121 LEU N 0.01854 0 ? ? - 90 122 GLY N 0.01810 0 ? ? - 91 128 GLY N 0.01644 0.000030 ? ? - 92 129 GLU N 0.01611 0 ? ? - 93 130 LYS N 0.02048 0 ? ? - 94 131 LEU N 0.01773 0.000020 ? ? - 95 132 ASP N 0.01723 0 ? ? - 96 133 GLU N 0.02113 0 ? ? - 97 135 GLU N 0.01667 0 ? ? - 98 136 ALA N 0.01940 0 ? ? - 99 137 GLY N 0.01810 0 ? ? - 100 138 ILE N 0.01880 0 ? ? - 101 139 THR N 0.02014 0 ? ? - 102 140 GLU N 0.01958 0 ? ? - 103 141 LYS N 0.02106 0 ? ? - 104 142 VAL N 0.01832 0 ? ? - 105 143 VAL N 0.01698 0 ? ? - 106 144 PHE N 0.01866 0 ? ? - 107 145 GLU N 0.01927 0 ? ? - 108 146 GLN N 0.01886 0 ? ? - 109 147 THR N 0.01843 0.000010 ? ? - 110 148 LYS N 0.02199 0 ? ? - 111 149 ALA N 0.01893 0 ? ? - 112 150 ILE N 0.01893 0.00010 ? ? - 113 152 ASP N 0.02074 0 ? ? - 114 153 ASN N 0.02097 0 ? ? - 115 154 VAL N 0.02025 0 ? ? - 116 156 ASP N 0.02408 0 ? ? - 117 157 TRP N 0.02318 0 ? ? - 118 158 SER N 0.01996 0 ? ? - 119 159 LYS N 0.02361 0 ? ? - 120 160 VAL N 0.01917 0.000010 ? ? - 121 161 VAL N 0.02177 0 ? ? - 122 167 VAL N 0.01014 0.000030 ? ? - 123 168 TRP N 0.01675 0.000030 ? ? - 124 169 ALA N 0.01915 0 ? ? - 125 170 ILE N 0.01792 0 ? ? - 126 172 THR N 0.01890 0.000070 ? ? - 127 173 GLY N 0.02603 0.000060 ? ? - 128 174 LYS N 0.01048 0.000010 ? ? - 129 175 THR N 0.02563 0.000020 ? ? - 130 176 ALA N 0.02025 0 ? ? - 131 177 THR N 0.01668 0 ? ? - 132 179 GLN N 0.01999 0 ? ? - 133 180 GLN N 0.02189 0 ? ? - 134 181 ALA N 0.01981 0.000020 ? ? - 135 182 GLN N 0.01981 0 ? ? - 136 183 GLU N 0.02074 0 ? ? - 137 184 VAL N 0.02021 0 ? ? - 138 185 HIS N 0.01718 0.000030 ? ? - 139 186 GLU N 0.01533 0.000010 ? ? - 140 187 LYS N 0.02041 0 ? ? - 141 190 GLY N 0.02025 0 ? ? - 142 194 SER N 0.02102 0 ? ? - 143 195 HIS N 0.02101 0 ? ? - 144 196 VAL N 0.01935 0 ? ? - 145 197 SER N 0.02177 0 ? ? - 146 198 ASP N 0.02045 0 ? ? - 147 199 ALA N 0.02072 0 ? ? - 148 200 VAL N 0.01964 0 ? ? - 149 201 ALA N 0.02105 0 ? ? - 150 202 GLN N 0.02064 0 ? ? - 151 203 SER N 0.02008 0 ? ? - 152 204 THR N 0.01841 0 ? ? - 153 205 ARG N 0.01909 0.000010 ? ? - 154 212 VAL N 0.004800 0.0014 ? ? - 155 213 THR N 0.01767 0 ? ? - 156 214 GLY N 0.01833 0 ? ? - 157 215 GLY N 0.01601 0 ? ? - 158 216 ASN N 0.01647 0.000010 ? ? - 159 217 CYS N 0.01841 0.000010 ? ? - 160 218 LYS N 0.02037 0 ? ? - 161 219 GLU N 0.01752 0 ? ? - 162 220 LEU N 0.01668 0.000010 ? ? - 163 221 ALA N 0.02144 0 ? ? - 164 222 SER N 0.02052 0 ? ? - 165 223 GLN N 0.01792 0 ? ? - 166 224 HIS N 0.02036 0 ? ? - 167 225 ASP N 0.02119 0.000020 ? ? - 168 226 VAL N 0.01679 0 ? ? - 169 227 ASP N 0.01924 0.000010 ? ? - 170 235 SER N 0.01921 0.000010 ? ? - 171 236 LEU N 0.01944 0 ? ? - 172 237 LYS N 0.01998 0 ? ? - 173 239 GLU N 0.01697 0 ? ? - 174 240 PHE N 0.01672 0 ? ? - 175 241 VAL N 0.01795 0 ? ? - 176 242 ASP N 0.01862 0 ? ? - 177 243 ILE N 0.01833 0.000020 ? ? - 178 245 ASN N 0.01967 0 ? ? - 179 246 ALA N 0.01669 0 ? ? - 180 247 LYS N 0.01998 0 ? ? - 181 248 HIS N 0.02777 0 ? ? - - stop_ - -save_ - - -save_1H15N_ssNOE_600MHz - _Saveframe_category heteronuclear_NOE - - - loop_ - _Experiment_label - - $1H-15N_ssNOE_7 - - stop_ - - loop_ - _Sample_label - - $2H,15N_sample - - stop_ - - _Sample_conditions_label $standard_conditions - _Spectrometer_frequency_1H 600 - _Mol_system_component_name "WT TIM chain 1" - _Atom_one_atom_name N - _Atom_two_atom_name H - _Heteronuclear_NOE_value_type "relative intensities" - _NOE_reference_value 1.0 - - loop_ - _Residue_seq_code - _Residue_label - _Heteronuclear_NOE_value - _Heteronuclear_NOE_value_error - - 4 ARG -0.0460 0.0120 - 5 LYS 0.706 0.0140 - 6 PHE 0.769 0.0110 - 9 GLY 0.983 0.234 - 10 GLY 0.885 0.208 - 11 ASN 0.898 0.0200 - 13 LYS 0.915 0.0220 - 14 MET 0.736 0.0250 - 15 ASN 0.825 0.0140 - 16 GLY 0.842 0.00800 - 17 ASP 0.773 0.0250 - 18 LYS 0.821 0.0230 - 19 LYS 0.749 0.0150 - 20 SER 0.803 0.0260 - 21 LEU 0.908 0.0490 - 22 GLY 0.858 0.0190 - 23 GLU 0.764 0.0140 - 24 LEU 0.749 0.0130 - 26 HIS 0.899 0.0170 - 27 THR 0.922 0.0220 - 29 ASN 0.854 0.0150 - 30 GLY 0.728 0.0150 - 31 ALA 0.805 0.0120 - 32 LYS 0.634 0.00700 - 33 LEU 0.655 0.00700 - 34 SER 0.614 0.0100 - 35 ALA 0.663 0.0140 - 36 ASP 0.723 0.0190 - 37 THR 0.604 0.0110 - 38 GLU 0.810 0.0130 - 39 VAL 0.748 0.00800 - 40 VAL 0.873 0.277 - 42 GLY 0.721 0.132 - 46 ILE 0.477 0.00700 - 48 LEU 0.743 0.0960 - 49 ASP 0.899 0.0320 - 50 PHE 0.786 0.0180 - 53 GLN 0.892 0.0150 - 54 LYS 0.797 0.0110 - 56 ASP 0.909 0.0140 - 57 ALA 0.778 0.00800 - 58 LYS 0.748 0.0150 - 59 ILE 0.821 0.0140 - 60 GLY 0.834 0.0140 - 61 VAL 0.788 0.0140 - 63 ALA 0.635 0.100 - 64 GLN 0.856 0.0320 - 65 ASN 0.963 0.0220 - 66 CYS 0.756 0.0190 - 67 TYR 0.932 0.0540 - 71 LYS 0.790 0.0110 - 72 GLY 0.857 0.0140 - 73 ALA 0.864 0.0130 - 74 PHE 0.892 0.0230 - 75 THR 0.938 0.0530 - 76 GLY 0.828 0.0260 - 77 GLU 0.912 0.0250 - 78 ILE 0.833 0.0130 - 79 SER 0.793 0.0520 - 81 ALA 0.865 0.0260 - 82 MET 0.711 0.0290 - 85 ASP 0.875 0.0120 - 87 GLY 0.838 0.0130 - 88 ALA 0.827 0.0180 - 89 ALA 0.783 0.0130 - 90 TRP 0.816 0.0410 - 94 GLY 0.976 0.0520 - 95 HIS 0.767 0.0350 - 97 GLU 0.721 0.118 - 98 ARG 1.02 0.0820 - 100 HIS 0.842 0.0320 - 101 VAL 0.753 0.0320 - 102 PHE 0.833 0.0430 - 103 GLY 1.01 0.0230 - 104 GLU 0.906 0.0160 - 105 SER 0.878 0.0200 - 106 ASP 0.783 0.0150 - 107 GLU 0.827 0.0160 - 108 LEU 0.853 0.0170 - 109 ILE 0.817 0.0280 - 110 GLY 0.818 0.0220 - 111 GLN 0.781 0.0150 - 113 VAL 0.866 0.134 - 115 HIS 0.837 0.0100 - 116 ALA 0.807 0.0870 - 118 ALA 0.955 0.0130 - 119 GLU 0.766 0.0150 - 120 GLY 0.696 0.0140 - 121 LEU 0.808 0.0110 - 122 GLY 0.799 0.0170 - 128 GLY 0.827 0.0970 - 129 GLU 0.816 0.0250 - 130 LYS 0.898 0.0300 - 131 LEU 0.874 0.0540 - 132 ASP 0.706 0.0210 - 133 GLU 0.915 0.0440 - 135 GLU 0.906 0.0230 - 136 ALA 0.694 0.0140 - 137 GLY 0.799 0.0170 - 138 ILE 0.760 0.0240 - 139 THR 0.727 0.0180 - 140 GLU 0.756 0.0150 - 141 LYS 0.752 0.0160 - 142 VAL 0.901 0.0220 - 143 VAL 0.880 0.0230 - 144 PHE 0.851 0.0250 - 145 GLU 0.880 0.0200 - 146 GLN 0.892 0.0260 - 147 THR 1.02 0.0550 - 148 LYS 0.884 0.0310 - 149 ALA 0.858 0.0350 - 150 ILE 0.860 0.275 - 152 ASP 0.823 0.0150 - 153 ASN 0.883 0.0270 - 154 VAL 0.707 0.0120 - 156 ASP 0.201 0.0180 - 157 TRP 0.592 0.0200 - 158 SER 0.761 0.0250 - 159 LYS 0.510 0.0240 - 160 VAL 0.797 0.0580 - 161 VAL 0.734 0.0220 - 167 VAL 0.935 0.0850 - 168 TRP 0.867 0.115 - 169 ALA 0.704 0.0250 - 170 ILE 0.666 0.0330 - 172 THR 0.585 0.0920 - 173 GLY 0.492 0.0840 - 174 LYS 0.647 0.0420 - 175 THR 0.439 0.0590 - 176 ALA 0.519 0.0120 - 177 THR 0.850 0.0360 - 179 GLN 0.840 0.0270 - 180 GLN 0.843 0.0320 - 181 ALA 0.831 0.0550 - 182 GLN 0.899 0.0270 - 183 GLU 0.919 0.0140 - 184 VAL 0.833 0.0190 - 185 HIS 0.855 0.0740 - 186 GLU 0.783 0.0930 - 187 LYS 0.761 0.00900 - 190 GLY 0.961 0.0110 - 194 SER 0.690 0.0170 - 195 HIS 0.865 0.0320 - 196 VAL 0.771 0.0200 - 197 SER 0.759 0.0150 - 198 ASP 0.838 0.0340 - 199 ALA 0.832 0.0160 - 200 VAL 0.806 0.0250 - 201 ALA 0.854 0.0180 - 202 GLN 0.844 0.0280 - 203 SER 0.790 0.0360 - 204 THR 0.741 0.0320 - 205 ARG 0.924 0.0660 - 212 VAL 0.596 0.135 - 213 THR 0.880 0.0280 - 214 GLY 0.814 0.0240 - 215 GLY 0.845 0.0570 - 216 ASN 0.701 0.0490 - 217 CYS 0.686 0.0520 - 218 LYS 0.774 0.0160 - 219 GLU 0.695 0.0210 - 220 LEU 0.714 0.0450 - 221 ALA 0.790 0.0250 - 222 SER 0.749 0.0220 - 223 GLN 0.717 0.0120 - 224 HIS 0.773 0.0120 - 225 ASP 0.823 0.0460 - 226 VAL 0.946 0.0190 - 227 ASP 0.799 0.0480 - 235 SER 0.764 0.0510 - 236 LEU 1.07 0.0460 - 237 LYS 0.755 0.0160 - 239 GLU 0.712 0.0210 - 240 PHE 0.804 0.0250 - 241 VAL 0.832 0.0210 - 242 ASP 1.12 0.0270 - 243 ILE 0.786 0.0910 - 245 ASN 0.741 0.0140 - 246 ALA 0.688 0.0130 - 247 LYS 0.627 0.0180 - 248 HIS 0.399 0.00700 - - stop_ - -save_ - - -save_1H15N_ssNOE_800MHz - _Saveframe_category heteronuclear_NOE - - - loop_ - _Experiment_label - - $1H-15N_ssNOE_7 - - stop_ - - loop_ - _Sample_label - - $2H,15N_sample - - stop_ - - _Sample_conditions_label $standard_conditions - _Spectrometer_frequency_1H 800 - _Mol_system_component_name "WT TIM chain 1" - _Atom_one_atom_name N - _Atom_two_atom_name H - _Heteronuclear_NOE_value_type "relative intensities" - _NOE_reference_value 1.0 - - loop_ - _Residue_seq_code - _Residue_label - _Heteronuclear_NOE_value - _Heteronuclear_NOE_value_error - - 4 ARG -0.0590 0.0110 - 5 LYS 0.733 0.0150 - 6 PHE 0.706 0.0100 - 9 GLY 1.16 0.373 - 10 GLY 0.576 0.248 - 11 ASN 0.880 0.0250 - 13 LYS 0.871 0.0220 - 14 MET 0.856 0.0320 - 15 ASN 0.795 0.0150 - 16 GLY 0.731 0.00800 - 17 ASP 0.746 0.0260 - 18 LYS 0.797 0.0290 - 19 LYS 0.721 0.0170 - 20 SER 0.849 0.0300 - 21 LEU 0.870 0.0460 - 22 GLY 0.834 0.0200 - 23 GLU 0.822 0.0160 - 24 LEU 0.767 0.0150 - 26 HIS 0.868 0.0170 - 27 THR 0.869 0.0230 - 29 ASN 0.792 0.0140 - 30 GLY 0.698 0.0150 - 31 ALA 0.698 0.0120 - 32 LYS 0.620 0.00700 - 33 LEU 0.532 0.00600 - 34 SER 0.643 0.0110 - 35 ALA 0.667 0.0140 - 36 ASP 0.684 0.0170 - 37 THR 0.542 0.0100 - 38 GLU 0.799 0.0160 - 39 VAL 0.756 0.00900 - 40 VAL 0.552 0.211 - 42 GLY 0.500 0.202 - 46 ILE 0.523 0.00800 - 48 LEU 0.817 0.117 - 49 ASP 0.934 0.0380 - 50 PHE 0.802 0.0210 - 53 GLN 0.794 0.0140 - 54 LYS 0.808 0.0120 - 56 ASP 0.892 0.0150 - 57 ALA 0.774 0.00800 - 58 LYS 0.715 0.0180 - 59 ILE 0.753 0.0130 - 60 GLY 0.848 0.0150 - 61 VAL 0.751 0.0160 - 63 ALA 0.701 0.100 - 64 GLN 0.861 0.0380 - 65 ASN 0.918 0.0230 - 66 CYS 0.755 0.0210 - 67 TYR 0.874 0.0630 - 71 LYS 0.752 0.0120 - 72 GLY 0.827 0.0150 - 73 ALA 0.830 0.0140 - 74 PHE 0.786 0.0260 - 75 THR 0.862 0.0550 - 76 GLY 0.905 0.0330 - 77 GLU 0.838 0.0260 - 78 ILE 0.859 0.0160 - 79 SER 0.869 0.0680 - 81 ALA 0.876 0.0340 - 82 MET 0.751 0.0280 - 85 ASP 0.845 0.0130 - 87 GLY 0.810 0.0140 - 88 ALA 0.782 0.0190 - 89 ALA 0.755 0.0140 - 90 TRP 0.903 0.0490 - 94 GLY 0.918 0.0560 - 95 HIS 0.825 0.0490 - 97 GLU 1.14 0.342 - 98 ARG 0.835 0.0840 - 100 HIS 0.822 0.0410 - 101 VAL 0.813 0.0390 - 102 PHE 0.892 0.0500 - 103 GLY 0.963 0.0220 - 104 GLU 0.828 0.0190 - 105 SER 0.820 0.0220 - 106 ASP 0.731 0.0180 - 107 GLU 0.801 0.0160 - 108 LEU 0.848 0.0190 - 109 ILE 0.853 0.0360 - 110 GLY 0.800 0.0250 - 111 GLN 0.805 0.0170 - 113 VAL 0.644 0.106 - 115 HIS 0.885 0.0120 - 116 ALA 0.727 0.0160 - 118 ALA 0.922 0.0120 - 119 GLU 0.739 0.0140 - 120 GLY 0.718 0.0140 - 121 LEU 0.824 0.0110 - 122 GLY 0.835 0.0210 - 128 GLY 0.963 0.143 - 129 GLU 0.842 0.0350 - 130 LYS 0.850 0.0440 - 131 LEU 0.831 0.0810 - 132 ASP 0.691 0.0230 - 133 GLU 0.873 0.0450 - 135 GLU 0.889 0.0270 - 136 ALA 0.746 0.0180 - 137 GLY 0.835 0.0210 - 138 ILE 0.760 0.0280 - 139 THR 0.747 0.0190 - 140 GLU 0.758 0.0170 - 141 LYS 0.759 0.0170 - 142 VAL 0.909 0.0260 - 143 VAL 0.851 0.0240 - 144 PHE 0.840 0.0290 - 145 GLU 0.832 0.0200 - 146 GLN 0.833 0.0310 - 147 THR 0.897 0.0520 - 148 LYS 0.883 0.0320 - 149 ALA 0.794 0.0430 - 150 ILE 0.743 0.192 - 152 ASP 0.840 0.0180 - 153 ASN 0.847 0.0270 - 154 VAL 0.739 0.0120 - 156 ASP 0.177 0.0160 - 157 TRP 0.545 0.0180 - 158 SER 0.771 0.0290 - 159 LYS 0.536 0.0250 - 160 VAL 0.722 0.0630 - 161 VAL 0.680 0.0240 - 167 VAL 0.860 0.111 - 168 TRP 0.787 0.107 - 169 ALA 0.728 0.0310 - 170 ILE 0.741 0.0140 - 172 THR 0.660 0.114 - 173 GLY 0.565 0.0980 - 174 LYS 0.729 0.0710 - 175 THR 0.404 0.0650 - 176 ALA 0.511 0.0120 - 177 THR 0.791 0.0510 - 179 GLN 0.831 0.0320 - 180 GLN 0.826 0.0320 - 181 ALA 0.844 0.0800 - 182 GLN 0.842 0.0290 - 183 GLU 0.853 0.0140 - 184 VAL 0.735 0.0190 - 185 HIS 0.789 0.0900 - 186 GLU 0.859 0.100 - 187 LYS 0.773 0.0100 - 190 GLY 0.852 0.0110 - 194 SER 0.765 0.0180 - 195 HIS 0.872 0.0320 - 196 VAL 0.786 0.0240 - 197 SER 0.752 0.0160 - 198 ASP 0.850 0.0360 - 199 ALA 0.802 0.0190 - 200 VAL 0.866 0.0300 - 201 ALA 0.787 0.0170 - 202 GLN 0.849 0.0290 - 203 SER 0.723 0.0420 - 204 THR 0.702 0.0320 - 205 ARG 0.876 0.0670 - 212 VAL 0.559 0.167 - 213 THR 0.870 0.0380 - 214 GLY 0.762 0.0320 - 215 GLY 0.737 0.0470 - 216 ASN 0.796 0.0600 - 217 CYS 0.779 0.0730 - 218 LYS 0.768 0.0170 - 219 GLU 0.704 0.0230 - 220 LEU 0.741 0.0640 - 221 ALA 0.840 0.0280 - 222 SER 0.725 0.0220 - 223 GLN 0.741 0.0140 - 224 HIS 0.761 0.0130 - 225 ASP 0.790 0.0710 - 226 VAL 0.865 0.0190 - 227 ASP 0.932 0.0590 - 235 SER 0.825 0.0680 - 236 LEU 0.969 0.0460 - 237 LYS 0.773 0.0200 - 239 GLU 0.730 0.0260 - 240 PHE 0.835 0.0290 - 241 VAL 0.840 0.0250 - 242 ASP 0.956 0.0240 - 243 ILE 0.710 0.0780 - 245 ASN 0.741 0.0150 - 246 ALA 0.672 0.0140 - 247 LYS 0.650 0.0200 - 248 HIS 0.469 0.00600 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr15066.str.corr b/train_model/shifts/bmr15066.str.corr deleted file mode 100644 index 073c7ef..0000000 --- a/train_model/shifts/bmr15066.str.corr +++ /dev/null @@ -1,2660 +0,0 @@ -data_15066 - -#Corrected using PDB structure: 1SPQB -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -# 97 E H 10.60 8.48 -#227 D H 8.38 10.45 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A -0.37 0.22 N/A -0.51 -0.11 -# -#bmr15066.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr15066.str file): -#HA CA CB CO N HN -#N/A -0.08 -0.08 N/A -0.51 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A +/-0.11 +/-0.12 N/A +/-0.23 +/-0.06 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A 0.979 0.996 N/A 0.901 0.611 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A 0.764 0.809 N/A 1.568 0.387 -# -#*Note: CA and CB offsets differences were greater than 0.5ppm, -# Please check for possible misassignment or deuterate effects - - -save_entry_information - _Saveframe_category entry_information - - _Entry_title "apo-PGG/GGG chicken Triosephosphate Isomerase (TIM)" - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Kempf James G. . - 2 Jung Ju-yeon . . - 3 Ragain Christina . . - 4 Sampson Nicole S. . - 5 Loria Pat . . - - stop_ - - _BMRB_accession_number 15066 - _BMRB_flat_file_name bmr15066.str - _Entry_type new - _Submission_date 2006-12-05 - _Accession_date 2006-12-05 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details "apo-PGG/GGG chicken Triosephosphate Isomerase (TIM)" - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - heteronucl_NOEs 2 - heteronucl_T1_relaxation 2 - heteronucl_T2_relaxation 2 - - stop_ - - loop_ - _Data_type - _Data_type_count - - "13C chemical shifts" 404 - "1H chemical shifts" 191 - "15N chemical shifts" 191 - "heteronuclear NOE values" 381 - "T1 relaxation values" 380 - "T2 relaxation values" 381 - - stop_ - - loop_ - _Related_BMRB_accession_number - _Relationship - - 15064 "apo WT cTIM" - 15065 "2-PGA-bound WT cTIM" - 15067 "2-PGA-bound PGG/GGG cTIM" - - stop_ - -save_ - - - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title "Dynamic Requirements for a Functional Protein Hinge" - _Citation_status submitted - _Citation_type journal - _PubMed_ID ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Kempf James G. . - 2 Jung Ju-yeon . . - 3 Ragain Christina . . - 4 Sampson Nicole S. . - 5 Loria Pat . . - - stop_ - - _Journal_abbreviation "J. Mol. Biol." - _Journal_name_full ? - _Journal_volume ? - _Journal_issue ? - _Journal_CSD ? - _Page_first ? - _Page_last ? - _Year ? - - loop_ - _Keyword - - "Enzyme catalysis" - "Loop motion" - "Protein hinge" - "Protein dynamics" - "NMR spectroscopy" - "Triosephosphate isomerase" - - stop_ - -save_ - - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name "apo PGG/GGG" - _Abbreviation_common "apo PGG/GGG" - _Enzyme_commission_number 5.3.1.1 - - loop_ - _Mol_system_component_name - _Mol_label - - "PGG/GGG monomer 1" $PGG/GGG_mono - "PGG/GGG monomer 2" $PGG/GGG_mono - - stop_ - - _System_molecular_weight 53200 - _System_physical_state native - _System_oligomer_state dimer - _Details homodimer - -save_ - - -save_PGG/GGG_mono - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common PGG/GGG_mono - _Molecular_mass 26620 - _Mol_thiol_state "all free" - _Residue_count 248 - _Mol_residue_sequence -; -MAPRKFFVGGNWKMNGDKKS -LGELIHTLNGAKLSADTEVV -CGAPSIYLDFARQKLDAKIG -VAAQNCYKVPKGAFTGEISP -AMIKDIGAAWVILGHSERRH -VFGESDELIGQKVAHALAEG -LGVIACIGEKLDEREAGITE -KVVFEQTKAIADNVKDWSKV -VLAYEPGGAIGTGGGGTPQQ -AQEVHEKLRGWLKSHVSDAV -AQSTRIIYGGSVTGGNCKEL -ASQHDVDGFLVGGASLKPEF -VDIINAKH -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 ALA 3 PRO 4 ARG 5 LYS - 6 PHE 7 PHE 8 VAL 9 GLY 10 GLY - 11 ASN 12 TRP 13 LYS 14 MET 15 ASN - 16 GLY 17 ASP 18 LYS 19 LYS 20 SER - 21 LEU 22 GLY 23 GLU 24 LEU 25 ILE - 26 HIS 27 THR 28 LEU 29 ASN 30 GLY - 31 ALA 32 LYS 33 LEU 34 SER 35 ALA - 36 ASP 37 THR 38 GLU 39 VAL 40 VAL - 41 CYS 42 GLY 43 ALA 44 PRO 45 SER - 46 ILE 47 TYR 48 LEU 49 ASP 50 PHE - 51 ALA 52 ARG 53 GLN 54 LYS 55 LEU - 56 ASP 57 ALA 58 LYS 59 ILE 60 GLY - 61 VAL 62 ALA 63 ALA 64 GLN 65 ASN - 66 CYS 67 TYR 68 LYS 69 VAL 70 PRO - 71 LYS 72 GLY 73 ALA 74 PHE 75 THR - 76 GLY 77 GLU 78 ILE 79 SER 80 PRO - 81 ALA 82 MET 83 ILE 84 LYS 85 ASP - 86 ILE 87 GLY 88 ALA 89 ALA 90 TRP - 91 VAL 92 ILE 93 LEU 94 GLY 95 HIS - 96 SER 97 GLU 98 ARG 99 ARG 100 HIS - 101 VAL 102 PHE 103 GLY 104 GLU 105 SER - 106 ASP 107 GLU 108 LEU 109 ILE 110 GLY - 111 GLN 112 LYS 113 VAL 114 ALA 115 HIS - 116 ALA 117 LEU 118 ALA 119 GLU 120 GLY - 121 LEU 122 GLY 123 VAL 124 ILE 125 ALA - 126 CYS 127 ILE 128 GLY 129 GLU 130 LYS - 131 LEU 132 ASP 133 GLU 134 ARG 135 GLU - 136 ALA 137 GLY 138 ILE 139 THR 140 GLU - 141 LYS 142 VAL 143 VAL 144 PHE 145 GLU - 146 GLN 147 THR 148 LYS 149 ALA 150 ILE - 151 ALA 152 ASP 153 ASN 154 VAL 155 LYS - 156 ASP 157 TRP 158 SER 159 LYS 160 VAL - 161 VAL 162 LEU 163 ALA 164 TYR 165 GLU - 166 PRO 167 GLY 168 GLY 169 ALA 170 ILE - 171 GLY 172 THR 173 GLY 174 GLY 175 GLY - 176 GLY 177 THR 178 PRO 179 GLN 180 GLN - 181 ALA 182 GLN 183 GLU 184 VAL 185 HIS - 186 GLU 187 LYS 188 LEU 189 ARG 190 GLY - 191 TRP 192 LEU 193 LYS 194 SER 195 HIS - 196 VAL 197 SER 198 ASP 199 ALA 200 VAL - 201 ALA 202 GLN 203 SER 204 THR 205 ARG - 206 ILE 207 ILE 208 TYR 209 GLY 210 GLY - 211 SER 212 VAL 213 THR 214 GLY 215 GLY - 216 ASN 217 CYS 218 LYS 219 GLU 220 LEU - 221 ALA 222 SER 223 GLN 224 HIS 225 ASP - 226 VAL 227 ASP 228 GLY 229 PHE 230 LEU - 231 VAL 232 GLY 233 GLY 234 ALA 235 SER - 236 LEU 237 LYS 238 PRO 239 GLU 240 PHE - 241 VAL 242 ASP 243 ILE 244 ILE 245 ASN - 246 ALA 247 LYS 248 HIS - - stop_ - -save_ - - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $PGG/GGG_mono chicken 9031 Eukaryota Metazoa Gallus gallus - - stop_ - -save_ - - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $PGG/GGG_mono "recombinant technology" ? ? ? ? pET15b/PGG/GGG - - stop_ - -save_ - - -save_2H,15N_sample - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $PGG/GGG_mono 0.9 mM "[U-99% 15N; U-99%2H]" - D2O 7.5 % "natural abundance" - "sodium azide" 0.02 % "natural abundance" - "sodium chloride" 10 mM "natural abundance" - MES 10 mM [U-2H] - - stop_ - -save_ - - -save_2H,13C,15N_sample - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $PGG/GGG_mono 0.9 mM "[U-99% 13C; U-99% 15N; U-99% 2H]" - D2O 7.5 % "natural abundance" - "sodium azide" 0.02 % "natural abundance" - "sodium chloride" 10 mM "natural abundance" - MES 10 mM [U-2H] - - stop_ - -save_ - - -save_NMRPipe - _Saveframe_category software - - _Name NMRPipe - - loop_ - _Vendor - _Address - _Electronic_address - - "Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax" ? ? - - stop_ - - loop_ - _Task - - processing - - stop_ - -save_ - - -save_PISTACHIO - _Saveframe_category software - - _Name PISTACHIO - - loop_ - _Vendor - _Address - _Electronic_address - - Eghbalnia ? ? - - stop_ - - loop_ - _Task - - "chemical shift assignment" - - stop_ - -save_ - - -save_SPARKY - _Saveframe_category software - - _Name SPARKY - - loop_ - _Vendor - _Address - _Electronic_address - - Goddard ? ? - - stop_ - - loop_ - _Task - - "data analysis" - - stop_ - -save_ - - -save_nmr_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model INOVA - _Field_strength 600 - -save_ - - -save_nmr_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model INOVA - _Field_strength 800 - -save_ - - -save_nmr_spectrometer_3 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 800 - -save_ - -save_3D_HNCA_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "3D HNCA" - _Sample_label $2H,13C,15N_sample - -save_ - - -save_3D_HN(CO)CA_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "3D HN(CO)CA" - _Sample_label $2H,13C,15N_sample - -save_ - - -save_3D_HNCACB_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "3D HNCACB" - _Sample_label $2H,13C,15N_sample - -save_ - - -save_3D_HN(CO)CACB_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "3D HN(CO)CACB" - _Sample_label $2H,13C,15N_sample - -save_ - - -save_1H-15N_ssNOE_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "1H-15N ssNOE" - _Sample_label $2H,15N_sample - -save_ - - -save_1H-15N_T1_6 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "1H-15N T1" - _Sample_label $2H,15N_sample - -save_ - - -save_1H-15N_T2_7 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "1H-15N T2" - _Sample_label $2H,15N_sample - -save_ - - -save_standard_conditions - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 293 ? K - pH 6.5 ? pH - pressure 1 ? atm - "ionic strength" ? ? M - - stop_ - -save_ - - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - water H 1 protons ppm 4.821 internal direct ? ? ? 1.0 - water C 13 protons ppm 4.821 internal indirect ? ? ? 0.25144952 - water N 15 protons ppm 4.821 internal indirect ? ? ? 0.10132905 - - stop_ - -save_ - - -save_assigned_chem_shift_list_1_1 - _Saveframe_category assigned_chemical_shifts - - loop_ - _Experiment_label - - $3D_HNCA_1 - $3D_HN(CO)CA_2 - $3D_HNCACB_3 - $3D_HN(CO)CACB_4 - - stop_ - - loop_ - _Sample_label - - $2H,13C,15N_sample - - stop_ - - - _Sample_conditions_label $standard_conditions - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name "PGG/GGG monomer 1" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 3 PRO CA C 63.06 0.10 1 - 2 3 PRO CB C 31.54 0.10 1 - 3 4 ARG H H 8.43 0.010 1 - 4 4 ARG CA C 56.14 0.10 1 - 5 4 ARG CB C 31.71 0.10 1 - 6 4 ARG N N 121.48 0.10 1 - 7 5 LYS H H 9.01 0.010 1 - 8 5 LYS CA C 57.39 0.10 1 - 9 5 LYS CB C 32.08 0.10 1 - 11 6 PHE H H 8.50 0.010 1 - 12 6 PHE CA C 59.16 0.10 1 - 13 6 PHE CB C 40.12 0.10 1 - 14 6 PHE N N 131.14 0.10 1 - 15 7 PHE CA C 53.20 0.10 1 - 17 8 VAL H H 8.71 0.010 1 - 18 8 VAL CA C 61.42 0.10 1 - 20 8 VAL N N 126.60 0.10 1 - 21 9 GLY H H 9.18 0.010 1 - 22 9 GLY CA C 42.67 0.10 1 - 23 9 GLY N N 111.68 0.10 1 - 24 10 GLY H H 9.33 0.010 1 - 25 10 GLY CA C 45.98 0.10 1 - 26 10 GLY N N 111.95 0.10 1 - 27 11 ASN H H 9.17 0.010 1 - 28 11 ASN CA C 50.90 0.10 1 - 29 11 ASN CB C 37.34 0.10 1 - 30 11 ASN N N 123.59 0.10 1 - 31 12 TRP H H 7.76 0.010 1 - 32 12 TRP CA C 56.53 0.10 1 - 33 12 TRP CB C 28.80 0.10 1 - 34 12 TRP N N 124.60 0.10 1 - 35 13 LYS H H 8.00 0.010 1 - 36 13 LYS CA C 57.48 0.10 1 - 37 13 LYS CB C 30.80 0.10 1 - 38 13 LYS N N 114.62 0.10 1 - 39 14 MET H H 7.44 0.010 1 - 40 14 MET CA C 53.81 0.10 1 - 42 14 MET N N 124.18 0.10 1 - 43 15 ASN H H 7.21 0.010 1 - 44 15 ASN CA C 52.92 0.10 1 - 45 15 ASN CB C 44.36 0.10 1 - 46 15 ASN N N 118.19 0.10 1 - 47 16 GLY H H 8.21 0.010 1 - 48 16 GLY CA C 43.46 0.10 1 - 49 16 GLY N N 103.99 0.10 1 - 50 17 ASP H H 6.99 0.010 1 - 51 17 ASP CA C 51.38 0.10 1 - 52 17 ASP CB C 42.47 0.10 1 - 53 17 ASP N N 113.74 0.10 1 - 54 18 LYS H H 9.64 0.010 1 - 55 18 LYS CA C 61.92 0.10 1 - 56 18 LYS CB C 31.41 0.10 1 - 57 18 LYS N N 120.39 0.10 1 - 58 19 LYS H H 8.41 0.010 1 - 59 19 LYS CA C 59.81 0.10 1 - 60 19 LYS CB C 31.53 0.10 1 - 61 19 LYS N N 120.39 0.10 1 - 62 20 SER H H 8.98 0.010 1 - 63 20 SER CA C 61.56 0.10 1 - 65 20 SER N N 117.81 0.10 1 - 66 21 LEU H H 9.16 0.010 1 - 67 21 LEU CA C 57.20 0.10 1 - 68 21 LEU CB C 39.79 0.10 1 - 69 21 LEU N N 124.56 0.10 1 - 70 22 GLY H H 8.31 0.010 1 - 71 22 GLY CA C 47.32 0.10 1 - 72 22 GLY N N 107.74 0.10 1 - 73 23 GLU H H 7.56 0.010 1 - 74 23 GLU CA C 59.43 0.10 1 - 75 23 GLU CB C 28.95 0.10 1 - 77 24 LEU H H 7.50 0.010 1 - 78 24 LEU CA C 58.04 0.10 1 - 79 24 LEU CB C 41.54 0.10 1 - 80 24 LEU N N 122.77 0.10 1 - 81 25 ILE CA C 65.91 0.10 1 - 82 25 ILE CB C 37.60 0.10 1 - 83 26 HIS H H 8.11 0.010 1 - 84 26 HIS CA C 60.29 0.10 1 - 85 26 HIS CB C 29.70 0.10 1 - 86 26 HIS N N 118.70 0.10 1 - 87 27 THR H H 8.02 0.010 1 - 88 27 THR CA C 66.68 0.10 1 - 89 27 THR CB C 68.34 0.10 1 - 90 27 THR N N 117.24 0.10 1 - 91 28 LEU H H 8.28 0.010 1 - 92 28 LEU CA C 58.30 0.10 1 - 94 28 LEU N N 122.03 0.10 1 - 95 29 ASN H H 8.83 0.010 1 - 96 29 ASN CA C 54.82 0.10 1 - 97 29 ASN CB C 37.73 0.10 1 - 98 29 ASN N N 116.71 0.10 1 - 99 30 GLY H H 7.40 0.010 1 - 100 30 GLY CA C 44.77 0.10 1 - 101 30 GLY N N 104.28 0.10 1 - 102 31 ALA H H 7.16 0.010 1 - 103 31 ALA CA C 51.71 0.10 1 - 104 31 ALA CB C 20.24 0.10 1 - 105 31 ALA N N 123.67 0.10 1 - 106 32 LYS H H 8.51 0.010 1 - 107 32 LYS CA C 55.43 0.10 1 - 108 32 LYS CB C 29.93 0.10 1 - 109 32 LYS N N 121.73 0.10 1 - 110 33 LEU H H 8.20 0.010 1 - 111 33 LEU CA C 53.46 0.10 1 - 112 33 LEU CB C 41.48 0.10 1 - 113 33 LEU N N 125.42 0.10 1 - 114 34 SER H H 8.70 0.010 1 - 115 34 SER CA C 58.79 0.10 1 - 116 34 SER CB C 64.04 0.10 1 - 117 34 SER N N 118.39 0.10 1 - 118 35 ALA H H 8.81 0.010 1 - 119 35 ALA CA C 53.89 0.10 1 - 120 35 ALA CB C 18.07 0.10 1 - 121 35 ALA N N 129.15 0.10 1 - 122 36 ASP H H 8.03 0.010 1 - 123 36 ASP CA C 53.96 0.10 1 - 124 36 ASP CB C 40.65 0.10 1 - 125 36 ASP N N 114.62 0.10 1 - 126 37 THR H H 7.27 0.010 1 - 127 37 THR CA C 61.75 0.10 1 - 128 37 THR CB C 70.63 0.10 1 - 129 37 THR N N 115.03 0.10 1 - 130 38 GLU H H 9.51 0.010 1 - 132 38 GLU CB C 30.70 0.10 1 - 133 38 GLU N N 132.09 0.10 1 - 134 39 VAL H H 8.66 0.010 1 - 135 39 VAL CA C 60.77 0.10 1 - 136 39 VAL CB C 33.05 0.10 1 - 138 40 VAL H H 8.16 0.010 1 - 140 40 VAL N N 124.88 0.10 1 - 142 41 CYS CB C 29.36 0.10 1 - 143 42 GLY H H 9.22 0.010 1 - 146 43 ALA H H 7.22 0.010 1 - 147 43 ALA CB C 18.64 0.10 1 - 149 45 SER CA C 61.11 0.10 1 - 150 45 SER CB C 62.40 0.10 1 - 151 46 ILE H H 5.98 0.010 1 - 152 46 ILE CA C 61.36 0.10 1 - 153 46 ILE CB C 40.16 0.10 1 - 154 46 ILE N N 118.32 0.10 1 - 155 47 TYR H H 7.77 0.010 1 - 156 47 TYR CA C 56.72 0.10 1 - 157 47 TYR CB C 40.31 0.10 1 - 158 47 TYR N N 117.81 0.10 1 - 159 48 LEU H H 7.20 0.010 1 - 160 48 LEU CA C 59.49 0.10 1 - 161 48 LEU CB C 42.47 0.10 1 - 162 48 LEU N N 123.08 0.10 1 - 163 49 ASP H H 9.19 0.010 1 - 164 49 ASP CA C 57.39 0.10 1 - 165 49 ASP CB C 40.81 0.10 1 - 166 49 ASP N N 118.79 0.10 1 - 167 50 PHE H H 8.70 0.010 1 - 168 50 PHE CA C 61.35 0.10 1 - 169 50 PHE CB C 39.74 0.10 1 - 170 50 PHE N N 119.57 0.10 1 - 171 51 ALA H H 9.15 0.010 1 - 172 51 ALA CA C 55.05 0.10 1 - 173 51 ALA CB C 16.69 0.10 1 - 174 51 ALA N N 118.23 0.10 1 - 175 52 ARG H H 8.58 0.010 1 - 176 52 ARG CA C 56.45 0.10 1 - 177 52 ARG CB C 31.83 0.10 1 - 178 52 ARG N N 117.30 0.10 1 - 179 53 GLN H H 8.52 0.010 1 - 180 53 GLN CA C 58.83 0.10 1 - 181 53 GLN CB C 28.71 0.10 1 - 182 53 GLN N N 118.18 0.10 1 - 183 54 LYS H H 7.61 0.010 1 - 184 54 LYS CA C 55.97 0.10 1 - 185 54 LYS CB C 32.94 0.10 1 - 186 54 LYS N N 115.13 0.10 1 - 187 55 LEU H H 8.43 0.010 1 - 188 55 LEU CA C 55.94 0.10 1 - 189 55 LEU CB C 42.59 0.10 1 - 190 55 LEU N N 122.86 0.10 1 - 191 56 ASP H H 8.98 0.010 1 - 192 56 ASP CA C 55.19 0.10 1 - 193 56 ASP CB C 42.87 0.10 1 - 194 56 ASP N N 124.09 0.10 1 - 195 57 ALA H H 8.52 0.010 1 - 196 57 ALA CA C 55.09 0.10 1 - 197 57 ALA CB C 18.55 0.10 1 - 198 57 ALA N N 127.22 0.10 1 - 199 58 LYS H H 8.92 0.010 1 - 200 58 LYS CA C 57.94 0.10 1 - 202 58 LYS N N 116.19 0.10 1 - 203 59 ILE H H 8.39 0.010 1 - 204 59 ILE CA C 61.00 0.10 1 - 205 59 ILE CB C 38.13 0.10 1 - 206 59 ILE N N 122.86 0.10 1 - 207 60 GLY H H 8.89 0.010 1 - 208 60 GLY CA C 45.22 0.10 1 - 209 60 GLY N N 113.62 0.10 1 - 210 61 VAL H H 8.56 0.010 1 - 211 61 VAL CA C 61.37 0.10 1 - 212 61 VAL CB C 34.84 0.10 1 - 213 61 VAL N N 119.78 0.10 1 - 214 62 ALA H H 8.64 0.010 1 - 215 62 ALA CA C 48.14 0.10 1 - 216 62 ALA CB C 21.86 0.10 1 - 217 62 ALA N N 126.42 0.10 1 - 218 63 ALA H H 8.13 0.010 1 - 219 63 ALA CA C 50.34 0.10 1 - 220 63 ALA CB C 20.71 0.10 1 - 221 63 ALA N N 119.59 0.10 1 - 222 64 GLN H H 10.12 0.010 1 - 223 64 GLN CA C 56.52 0.10 1 - 224 64 GLN CB C 28.58 0.10 1 - 225 64 GLN N N 119.40 0.10 1 - 226 65 ASN H H 6.98 0.010 1 - 227 65 ASN CA C 52.64 0.10 1 - 228 65 ASN CB C 38.70 0.10 1 - 229 65 ASN N N 105.38 0.10 1 - 230 66 CYS H H 7.57 0.010 1 - 234 67 TYR H H 8.90 0.010 1 - 238 70 PRO CA C 65.55 0.10 1 - 240 71 LYS H H 7.26 0.010 1 - 241 71 LYS CA C 54.14 0.10 1 - 242 71 LYS CB C 33.55 0.10 1 - 243 71 LYS N N 110.38 0.10 1 - 244 72 GLY H H 8.35 0.010 1 - 245 72 GLY CA C 44.64 0.10 1 - 246 72 GLY N N 104.69 0.10 1 - 247 73 ALA H H 8.32 0.010 1 - 248 73 ALA CA C 50.91 0.10 1 - 249 73 ALA CB C 14.82 0.10 1 - 250 73 ALA N N 128.16 0.10 1 - 251 74 PHE H H 7.19 0.010 1 - 252 74 PHE CA C 55.03 0.10 1 - 254 74 PHE N N 119.20 0.10 1 - 255 75 THR H H 9.15 0.010 1 - 256 75 THR CA C 67.55 0.10 1 - 257 75 THR CB C 69.75 0.10 1 - 258 75 THR N N 120.05 0.10 1 - 259 76 GLY H H 9.02 0.010 1 - 260 76 GLY CA C 45.24 0.10 1 - 261 76 GLY N N 111.27 0.10 1 - 262 77 GLU H H 8.03 0.010 1 - 263 77 GLU CA C 54.97 0.10 1 - 264 77 GLU CB C 33.00 0.10 1 - 265 77 GLU N N 121.75 0.10 1 - 266 78 ILE H H 8.85 0.010 1 - 267 78 ILE CA C 59.71 0.10 1 - 268 78 ILE CB C 42.47 0.10 1 - 270 79 SER H H 7.62 0.010 1 - 271 79 SER CA C 54.65 0.10 1 - 272 79 SER CB C 66.74 0.10 1 - 273 79 SER N N 114.51 0.10 1 - 274 80 PRO CA C 66.30 0.10 1 - 275 80 PRO CB C 30.77 0.10 1 - 276 81 ALA H H 8.97 0.010 1 - 277 81 ALA CA C 55.58 0.10 1 - 278 81 ALA CB C 17.92 0.10 1 - 280 82 MET H H 7.52 0.010 1 - 281 82 MET CA C 58.53 0.10 1 - 282 82 MET CB C 32.49 0.10 1 - 283 82 MET N N 118.70 0.10 1 - 284 83 ILE CA C 65.92 0.10 1 - 285 83 ILE CB C 38.14 0.10 1 - 286 84 LYS H H 8.55 0.010 1 - 287 84 LYS CA C 58.84 0.10 1 - 288 84 LYS CB C 31.98 0.10 1 - 290 85 ASP H H 7.73 0.010 1 - 291 85 ASP CA C 57.29 0.10 1 - 293 85 ASP N N 121.21 0.10 1 - 294 86 ILE CA C 59.49 0.10 1 - 295 86 ILE CB C 38.06 0.10 1 - 296 87 GLY H H 7.83 0.010 1 - 297 87 GLY CA C 44.91 0.10 1 - 298 87 GLY N N 105.86 0.10 1 - 299 88 ALA H H 7.62 0.010 1 - 300 88 ALA CA C 52.50 0.10 1 - 301 88 ALA CB C 19.27 0.10 1 - 302 88 ALA N N 124.67 0.10 1 - 303 89 ALA H H 7.75 0.010 1 - 307 90 TRP H H 7.68 0.010 1 - 311 93 LEU CA C 52.63 0.10 1 - 312 93 LEU CB C 46.94 0.10 1 - 313 94 GLY H H 9.21 0.010 1 - 314 94 GLY CA C 45.83 0.10 1 - 316 95 HIS H H 7.55 0.010 1 - 317 95 HIS CA C 59.80 0.10 1 - 318 95 HIS CB C 32.08 0.10 1 - 319 95 HIS N N 117.96 0.10 1 - 320 96 SER CA C 62.47 0.10 1 - 321 96 SER CB C 61.65 0.10 1 - 322 97 GLU H H 10.71 0.010 1 - 323 97 GLU CA C 60.91 0.10 1 - 324 97 GLU CB C 27.93 0.10 1 - 326 98 ARG H H 8.06 0.010 1 - 327 98 ARG CA C 58.82 0.10 1 - 328 98 ARG CB C 25.70 0.10 1 - 329 98 ARG N N 115.97 0.10 1 - 330 99 ARG CA C 58.94 0.10 1 - 331 99 ARG CB C 29.75 0.10 1 - 332 100 HIS H H 8.64 0.010 1 - 333 100 HIS CA C 57.20 0.10 1 - 334 100 HIS CB C 30.84 0.10 1 - 335 100 HIS N N 113.67 0.10 1 - 336 101 VAL H H 7.94 0.010 1 - 337 101 VAL CA C 64.84 0.10 1 - 339 101 VAL N N 118.65 0.10 1 - 340 102 PHE H H 6.62 0.010 1 - 341 102 PHE CA C 58.95 0.10 1 - 342 102 PHE CB C 38.94 0.10 1 - 343 102 PHE N N 113.16 0.10 1 - 344 103 GLY H H 6.77 0.010 1 - 345 103 GLY CA C 47.33 0.10 1 - 346 103 GLY N N 107.46 0.10 1 - 347 104 GLU H H 8.15 0.010 1 - 348 104 GLU CA C 59.14 0.10 1 - 349 104 GLU CB C 28.33 0.10 1 - 350 104 GLU N N 120.53 0.10 1 - 351 105 SER H H 8.16 0.010 1 - 352 105 SER CA C 56.67 0.10 1 - 353 105 SER CB C 66.15 0.10 1 - 354 105 SER N N 119.72 0.10 1 - 355 106 ASP H H 8.64 0.010 1 - 356 106 ASP CA C 58.88 0.10 1 - 357 106 ASP CB C 41.02 0.10 1 - 358 106 ASP N N 119.41 0.10 1 - 359 107 GLU H H 8.34 0.010 1 - 360 107 GLU CA C 59.37 0.10 1 - 361 107 GLU CB C 29.38 0.10 1 - 362 107 GLU N N 118.49 0.10 1 - 363 108 LEU H H 7.80 0.010 1 - 364 108 LEU CA C 57.63 0.10 1 - 366 108 LEU N N 121.75 0.10 1 - 367 109 ILE H H 8.74 0.010 1 - 368 109 ILE CA C 66.03 0.10 1 - 369 109 ILE CB C 37.00 0.10 1 - 370 109 ILE N N 119.66 0.10 1 - 371 110 GLY H H 8.55 0.010 1 - 374 111 GLN H H 7.61 0.010 1 - 380 115 HIS H H 7.67 0.010 1 - 381 115 HIS CA C 59.06 0.10 1 - 382 115 HIS CB C 28.91 0.10 1 - 384 117 LEU CA C 56.93 0.10 1 - 385 117 LEU CB C 41.04 0.10 1 - 386 118 ALA H H 7.91 0.010 1 - 387 118 ALA CA C 55.10 0.10 1 - 389 118 ALA N N 124.59 0.10 1 - 390 119 GLU H H 7.39 0.010 1 - 391 119 GLU CA C 55.76 0.10 1 - 392 119 GLU CB C 30.63 0.10 1 - 393 119 GLU N N 115.47 0.10 1 - 394 120 GLY H H 7.48 0.010 1 - 395 120 GLY CA C 45.38 0.10 1 - 396 120 GLY N N 104.79 0.10 1 - 397 121 LEU H H 7.63 0.010 1 - 401 122 GLY H H 7.68 0.010 1 - 404 127 ILE CA C 59.56 0.10 1 - 405 127 ILE CB C 40.06 0.10 1 - 406 128 GLY H H 9.61 0.010 1 - 407 128 GLY CA C 47.25 0.10 1 - 408 128 GLY N N 107.80 0.10 1 - 409 129 GLU CA C 55.09 0.10 1 - 410 129 GLU CB C 28.89 0.10 1 - 411 130 LYS H H 9.20 0.010 1 - 415 131 LEU H H 8.72 0.010 1 - 419 135 GLU CA C 57.11 0.10 1 - 421 136 ALA CA C 52.51 0.10 1 - 422 136 ALA CB C 18.75 0.10 1 - 423 137 GLY H H 7.84 0.010 1 - 424 137 GLY CA C 45.96 0.10 1 - 425 137 GLY N N 105.81 0.10 1 - 426 138 ILE CA C 60.98 0.10 1 - 427 138 ILE CB C 37.65 0.10 1 - 428 139 THR H H 7.43 0.010 1 - 432 140 GLU H H 8.43 0.010 1 - 436 146 GLN CA C 58.67 0.10 1 - 437 146 GLN CB C 28.72 0.10 1 - 438 147 THR H H 8.07 0.010 1 - 439 147 THR CA C 68.05 0.10 1 - 440 147 THR CB C 67.03 0.10 1 - 441 147 THR N N 117.33 0.10 1 - 442 148 LYS H H 7.88 0.010 1 - 443 148 LYS CA C 59.98 0.10 1 - 444 148 LYS CB C 31.82 0.10 1 - 445 148 LYS N N 123.40 0.10 1 - 446 149 ALA H H 7.14 0.010 1 - 447 149 ALA CA C 54.79 0.10 1 - 448 149 ALA CB C 17.89 0.10 1 - 449 149 ALA N N 117.85 0.10 1 - 450 150 ILE H H 6.99 0.010 1 - 451 150 ILE CA C 65.05 0.10 1 - 452 150 ILE CB C 38.12 0.10 1 - 453 150 ILE N N 116.39 0.10 1 - 454 151 ALA H H 9.38 0.010 1 - 455 151 ALA CA C 55.69 0.10 1 - 456 151 ALA CB C 18.85 0.10 1 - 457 151 ALA N N 121.99 0.10 1 - 458 152 ASP H H 8.76 0.010 1 - 459 152 ASP CA C 56.48 0.10 1 - 460 152 ASP CB C 40.36 0.10 1 - 461 152 ASP N N 116.71 0.10 1 - 462 153 ASN H H 8.16 0.010 1 - 463 153 ASN CA C 53.90 0.10 1 - 464 153 ASN CB C 42.46 0.10 1 - 465 153 ASN N N 117.01 0.10 1 - 466 154 VAL H H 7.28 0.010 1 - 467 154 VAL CA C 62.58 0.10 1 - 468 154 VAL CB C 33.79 0.10 1 - 469 154 VAL N N 120.53 0.10 1 - 470 155 LYS H H 7.96 0.010 1 - 471 155 LYS CA C 56.37 0.10 1 - 472 155 LYS CB C 32.57 0.10 1 - 473 155 LYS N N 124.78 0.10 1 - 474 156 ASP H H 7.40 0.010 1 - 475 156 ASP CA C 52.72 0.10 1 - 476 156 ASP CB C 41.29 0.10 1 - 477 156 ASP N N 119.20 0.10 1 - 478 157 TRP H H 8.92 0.010 1 - 479 157 TRP CA C 59.63 0.10 1 - 480 157 TRP CB C 28.75 0.10 1 - 481 157 TRP N N 125.55 0.10 1 - 482 158 SER H H 8.65 0.010 1 - 483 158 SER CA C 62.78 0.10 1 - 484 158 SER CB C 64.29 0.10 1 - 485 158 SER N N 118.07 0.10 1 - 486 159 LYS H H 8.14 0.010 1 - 490 160 VAL H H 7.21 0.010 1 - 494 164 TYR CA C 56.01 0.10 1 - 495 164 TYR CB C 38.09 0.10 1 - 496 165 GLU H H 8.99 0.010 1 - 497 165 GLU CA C 52.15 0.10 1 - 499 165 GLU N N 130.40 0.10 1 - 500 166 PRO CA C 61.76 0.10 1 - 502 167 GLY H H 8.52 0.010 1 - 503 167 GLY CA C 46.63 0.10 1 - 504 167 GLY N N 111.16 0.10 1 - 505 168 GLY H H 8.25 0.010 1 - 506 168 GLY CA C 45.18 0.10 1 - 507 168 GLY N N 108.36 0.10 1 - 508 169 ALA H H 8.21 0.010 1 - 509 169 ALA CA C 52.41 0.10 1 - 511 169 ALA N N 123.32 0.10 1 - 512 170 ILE H H 8.09 0.010 1 - 513 170 ILE CA C 61.91 0.10 1 - 514 170 ILE CB C 37.64 0.10 1 - 515 170 ILE N N 119.69 0.10 1 - 516 171 GLY H H 8.46 0.010 1 - 517 171 GLY CA C 45.40 0.10 1 - 518 171 GLY N N 112.45 0.10 1 - 519 172 THR H H 8.01 0.010 1 - 520 172 THR CA C 62.33 0.10 1 - 522 172 THR N N 112.74 0.10 1 - 523 173 GLY H H 8.43 0.010 1 - 524 173 GLY CA C 45.44 0.10 1 - 525 173 GLY N N 110.70 0.10 1 - 526 174 GLY H H 8.30 0.010 1 - 527 174 GLY CA C 45.34 0.10 1 - 528 174 GLY N N 108.70 0.10 1 - 529 175 GLY H H 8.25 0.010 1 - 530 175 GLY CA C 45.18 0.10 1 - 531 175 GLY N N 108.36 0.10 1 - 532 176 GLY H H 8.12 0.010 1 - 533 176 GLY CA C 45.11 0.10 1 - 535 177 THR H H 8.23 0.010 1 - 536 177 THR CA C 60.71 0.10 1 - 537 177 THR CB C 69.15 0.10 1 - 538 177 THR N N 112.43 0.10 1 - 539 178 PRO CA C 65.52 0.10 1 - 540 178 PRO CB C 31.35 0.10 1 - 541 179 GLN H H 7.93 0.010 1 - 542 179 GLN CA C 59.58 0.10 1 - 543 179 GLN CB C 27.18 0.10 1 - 544 179 GLN N N 115.15 0.10 1 - 545 180 GLN H H 7.77 0.010 1 - 546 180 GLN CA C 58.80 0.10 1 - 547 180 GLN CB C 28.00 0.10 1 - 548 180 GLN N N 119.85 0.10 1 - 549 181 ALA H H 7.59 0.010 1 - 550 181 ALA CA C 55.48 0.10 1 - 551 181 ALA CB C 17.99 0.10 1 - 552 181 ALA N N 122.19 0.10 1 - 553 182 GLN H H 7.89 0.010 1 - 554 182 GLN CA C 57.78 0.10 1 - 555 182 GLN CB C 26.57 0.10 1 - 556 182 GLN N N 116.88 0.10 1 - 557 183 GLU H H 7.83 0.010 1 - 558 183 GLU CA C 59.35 0.10 1 - 559 183 GLU CB C 29.34 0.10 1 - 560 183 GLU N N 116.26 0.10 1 - 561 184 VAL H H 7.37 0.010 1 - 562 184 VAL CA C 66.95 0.10 1 - 563 184 VAL CB C 31.58 0.10 1 - 564 184 VAL N N 117.62 0.10 1 - 565 185 HIS H H 9.06 0.010 1 - 566 185 HIS CA C 61.97 0.10 1 - 567 185 HIS CB C 28.32 0.10 1 - 568 185 HIS N N 120.49 0.10 1 - 569 186 GLU H H 8.91 0.010 1 - 570 186 GLU CA C 59.95 0.10 1 - 571 186 GLU CB C 28.96 0.10 1 - 572 186 GLU N N 118.19 0.10 1 - 573 187 LYS H H 7.62 0.010 1 - 574 187 LYS CA C 59.51 0.10 1 - 575 187 LYS CB C 32.07 0.10 1 - 576 187 LYS N N 121.08 0.10 1 - 577 188 LEU H H 8.93 0.010 1 - 578 188 LEU CA C 57.97 0.10 1 - 580 188 LEU N N 122.68 0.10 1 - 581 189 ARG H H 8.57 0.010 1 - 582 189 ARG CA C 60.97 0.10 1 - 583 189 ARG CB C 28.05 0.10 1 - 584 189 ARG N N 121.60 0.10 1 - 585 190 GLY H H 8.23 0.010 1 - 586 190 GLY CA C 46.83 0.10 1 - 588 191 TRP H H 8.33 0.010 1 - 589 191 TRP CA C 62.62 0.10 1 - 590 191 TRP CB C 32.51 0.10 1 - 591 191 TRP N N 126.31 0.10 1 - 592 192 LEU CA C 58.29 0.10 1 - 593 192 LEU CB C 41.67 0.10 1 - 594 193 LYS H H 8.00 0.010 1 - 595 193 LYS CA C 59.39 0.10 1 - 596 193 LYS CB C 31.85 0.10 1 - 597 193 LYS N N 120.13 0.10 1 - 598 194 SER H H 7.51 0.010 1 - 599 194 SER CA C 59.97 0.10 1 - 600 194 SER CB C 64.02 0.10 1 - 601 194 SER N N 109.45 0.10 1 - 602 195 HIS H H 7.91 0.010 1 - 603 195 HIS CA C 56.99 0.10 1 - 604 195 HIS CB C 27.62 0.10 1 - 605 195 HIS N N 114.74 0.10 1 - 606 196 VAL H H 7.70 0.010 1 - 607 196 VAL CA C 64.83 0.10 1 - 608 196 VAL CB C 31.74 0.10 1 - 609 196 VAL N N 120.86 0.10 1 - 610 197 SER H H 7.58 0.010 1 - 611 197 SER CA C 58.19 0.10 1 - 612 197 SER CB C 64.65 0.10 1 - 613 197 SER N N 111.50 0.10 1 - 614 198 ASP H H 8.96 0.010 1 - 615 198 ASP CA C 57.86 0.10 1 - 616 198 ASP CB C 41.34 0.10 1 - 617 198 ASP N N 121.62 0.10 1 - 618 199 ALA H H 8.29 0.010 1 - 619 199 ALA CA C 55.28 0.10 1 - 620 199 ALA CB C 17.60 0.10 1 - 621 199 ALA N N 120.47 0.10 1 - 622 200 VAL H H 7.79 0.010 1 - 623 200 VAL CA C 66.30 0.10 1 - 624 200 VAL CB C 30.85 0.10 1 - 625 200 VAL N N 119.88 0.10 1 - 626 201 ALA H H 7.91 0.010 1 - 627 201 ALA CA C 55.70 0.10 1 - 628 201 ALA CB C 18.03 0.10 1 - 629 201 ALA N N 124.96 0.10 1 - 630 202 GLN H H 8.03 0.010 1 - 631 202 GLN CA C 57.38 0.10 1 - 632 202 GLN CB C 28.26 0.10 1 - 633 202 GLN N N 110.20 0.10 1 - 634 203 SER H H 7.69 0.010 1 - 635 203 SER CA C 59.26 0.10 1 - 636 203 SER CB C 65.28 0.10 1 - 637 203 SER N N 111.29 0.10 1 - 638 204 THR H H 7.33 0.010 1 - 642 205 ARG H H 9.31 0.010 1 - 646 208 TYR CA C 58.76 0.10 1 - 648 209 GLY H H 9.53 0.010 1 - 649 209 GLY CA C 45.20 0.10 1 - 650 209 GLY N N 117.03 0.10 1 - 651 210 GLY CA C 44.96 0.10 1 - 652 211 SER H H 8.36 0.010 1 - 653 211 SER CA C 59.58 0.10 1 - 654 211 SER CB C 61.99 0.10 1 - 655 211 SER N N 114.21 0.10 1 - 656 212 VAL H H 7.78 0.010 1 - 657 212 VAL CA C 61.57 0.10 1 - 659 212 VAL N N 129.46 0.10 1 - 660 213 THR H H 9.12 0.010 1 - 661 213 THR CA C 58.80 0.10 1 - 663 213 THR N N 117.77 0.10 1 - 664 214 GLY H H 10.05 0.010 1 - 665 214 GLY CA C 46.69 0.10 1 - 666 214 GLY N N 108.20 0.10 1 - 667 215 GLY H H 8.12 0.010 1 - 668 215 GLY CA C 45.93 0.10 1 - 669 215 GLY N N 105.98 0.10 1 - 670 216 ASN H H 7.55 0.010 1 - 671 216 ASN CA C 52.08 0.10 1 - 672 216 ASN CB C 39.14 0.10 1 - 673 216 ASN N N 117.04 0.10 1 - 674 217 CYS H H 7.61 0.010 1 - 675 217 CYS CA C 60.92 0.10 1 - 676 217 CYS CB C 27.15 0.10 1 - 677 217 CYS N N 117.17 0.10 1 - 678 218 LYS H H 8.57 0.010 1 - 679 218 LYS CA C 61.07 0.10 1 - 680 218 LYS CB C 30.80 0.10 1 - 681 218 LYS N N 125.12 0.10 1 - 682 219 GLU H H 8.49 0.010 1 - 683 219 GLU CA C 59.37 0.10 1 - 684 219 GLU CB C 28.95 0.10 1 - 685 219 GLU N N 120.50 0.10 1 - 686 220 LEU H H 7.74 0.010 1 - 687 220 LEU CA C 58.82 0.10 1 - 688 220 LEU CB C 43.75 0.10 1 - 689 220 LEU N N 119.71 0.10 1 - 690 221 ALA H H 8.49 0.010 1 - 691 221 ALA CA C 53.70 0.10 1 - 692 221 ALA CB C 18.64 0.10 1 - 693 221 ALA N N 116.90 0.10 1 - 694 222 SER H H 7.30 0.010 1 - 695 222 SER CA C 59.09 0.10 1 - 696 222 SER CB C 64.29 0.10 1 - 697 222 SER N N 109.79 0.10 1 - 698 223 GLN H H 7.42 0.010 1 - 699 223 GLN CA C 54.86 0.10 1 - 700 223 GLN CB C 26.56 0.10 1 - 701 223 GLN N N 121.13 0.10 1 - 702 224 HIS H H 8.60 0.010 1 - 703 224 HIS CA C 59.23 0.10 1 - 704 224 HIS CB C 29.36 0.10 1 - 705 224 HIS N N 120.63 0.10 1 - 706 225 ASP H H 10.17 0.010 1 - 707 225 ASP CA C 55.01 0.10 1 - 708 225 ASP CB C 41.50 0.10 1 - 709 225 ASP N N 115.42 0.10 1 - 710 226 VAL H H 7.07 0.010 1 - 713 226 VAL N N 119.85 0.10 1 - 714 227 ASP H H 8.49 0.010 1 - 718 228 GLY H H 6.93 0.010 1 - 720 230 LEU CA C 55.50 0.10 1 - 721 231 VAL H H 9.36 0.010 1 - 722 231 VAL CA C 63.05 0.10 1 - 725 232 GLY H H 8.49 0.010 1 - 726 232 GLY CA C 44.21 0.10 1 - 727 232 GLY N N 115.38 0.10 1 - 728 233 GLY CA C 48.38 0.10 1 - 729 234 ALA H H 8.77 0.010 1 - 730 234 ALA CA C 54.52 0.10 1 - 731 234 ALA CB C 18.07 0.10 1 - 732 234 ALA N N 121.96 0.10 1 - 733 235 SER H H 8.47 0.010 1 - 734 235 SER CA C 60.51 0.10 1 - 735 235 SER CB C 62.89 0.10 1 - 736 235 SER N N 112.28 0.10 1 - 737 236 LEU H H 6.82 0.010 1 - 738 236 LEU CA C 54.37 0.10 1 - 739 236 LEU CB C 42.04 0.10 1 - 741 237 LYS H H 7.35 0.010 1 - 742 237 LYS CA C 53.82 0.10 1 - 743 237 LYS CB C 33.98 0.10 1 - 744 237 LYS N N 118.82 0.10 1 - 745 238 PRO CA C 65.60 0.10 1 - 746 238 PRO CB C 31.02 0.10 1 - 747 239 GLU H H 7.86 0.010 1 - 748 239 GLU CA C 57.90 0.10 1 - 749 239 GLU CB C 29.70 0.10 1 - 750 239 GLU N N 115.02 0.10 1 - 751 240 PHE H H 8.41 0.010 1 - 752 240 PHE CA C 59.52 0.10 1 - 753 240 PHE CB C 39.31 0.10 1 - 754 240 PHE N N 121.56 0.10 1 - 755 241 VAL H H 7.66 0.010 1 - 756 241 VAL CA C 66.63 0.10 1 - 757 241 VAL CB C 31.71 0.10 1 - 758 241 VAL N N 114.66 0.10 1 - 759 242 ASP H H 6.83 0.010 1 - 760 242 ASP CA C 57.34 0.10 1 - 761 242 ASP CB C 39.76 0.10 1 - 762 242 ASP N N 117.33 0.10 1 - 763 243 ILE H H 7.47 0.010 1 - 764 243 ILE CA C 65.15 0.10 1 - 765 243 ILE CB C 37.77 0.10 1 - 766 243 ILE N N 120.01 0.10 1 - 767 244 ILE H H 7.82 0.010 1 - 768 244 ILE CA C 65.84 0.10 1 - 769 244 ILE CB C 37.28 0.10 1 - 770 244 ILE N N 120.14 0.10 1 - 771 245 ASN H H 7.24 0.010 1 - 772 245 ASN CA C 52.88 0.10 1 - 773 245 ASN CB C 37.89 0.10 1 - 774 245 ASN N N 116.02 0.10 1 - 775 246 ALA H H 7.38 0.010 1 - 776 246 ALA CA C 55.68 0.10 1 - 777 246 ALA CB C 20.51 0.10 1 - 778 246 ALA N N 120.87 0.10 1 - 779 247 LYS H H 8.51 0.010 1 - 783 248 HIS H H 7.70 0.010 1 - - stop_ - -save_ - - -save_15N_T1_600MHz - _Saveframe_category T1_relaxation - - loop_ - _Experiment_label - - $1H-15N_T1_6 - - stop_ - - loop_ - _Sample_label - - $2H,15N_sample - - stop_ - - - _Sample_conditions_label $standard_conditions - _Spectrometer_frequency_1H 600 - _T1_coherence_type Nz - _T1_value_units s - _Mol_system_component_name "PGG/GGG monomer 1" - - loop_ - _T1_ID - _Residue_seq_code - _Residue_label - _Atom_name - _T1_value - _T1_value_error - - 1 4 ARG N 1.664 0.0600 - 2 5 LYS N 2.128 0.116 - 3 6 PHE N 2.341 0.159 - 4 8 VAL N 3.231 0.645 - 5 9 GLY N 1.673 0.263 - 6 10 GLY N 1.987 0.218 - 7 11 ASN N 2.656 0.247 - 8 12 TRP N 1.345 0.180 - 9 13 LYS N 2.675 0.271 - 10 14 MET N 2.109 0.249 - 11 15 ASN N 2.392 0.295 - 12 16 GLY N 2.217 0.0950 - 13 17 ASP N 2.825 0.262 - 14 18 LYS N 3.456 0.477 - 15 19 LYS N 2.698 0.154 - 16 20 SER N 1.964 0.227 - 17 21 LEU N 2.998 0.511 - 18 22 GLY N 2.450 0.322 - 19 23 GLU N 2.594 0.169 - 20 24 LEU N 2.893 0.318 - 21 26 HIS N 2.291 0.253 - 22 27 THR N 2.562 0.241 - 23 28 LEU N 2.944 0.293 - 24 29 ASN N 2.612 0.162 - 25 30 GLY N 2.182 0.313 - 26 31 ALA N 2.779 0.221 - 27 32 LYS N 2.081 0.0750 - 28 33 LEU N 2.423 0.0520 - 29 34 SER N 2.073 0.0950 - 30 35 ALA N 2.061 0.228 - 31 36 ASP N 1.902 0.133 - 32 37 THR N 2.392 0.0960 - 33 38 GLU N 2.223 0.101 - 34 39 VAL N 2.292 0.0750 - 35 40 VAL N 2.541 0.640 - 36 42 GLY N 1.933 0.391 - 37 43 ALA N 2.625 0.573 - 38 46 ILE N 2.090 0.277 - 39 47 TYR N 1.672 0.276 - 40 48 LEU N 3.135 0.646 - 41 49 ASP N 2.510 0.635 - 42 50 PHE N 2.927 0.413 - 43 51 ALA N 1.383 0.270 - 44 52 ARG N 2.688 0.593 - 45 53 GLN N 2.951 0.381 - 46 54 LYS N 2.564 0.262 - 47 55 LEU N 1.915 0.260 - 48 56 ASP N 2.320 0.204 - 49 57 ALA N 2.245 0.0920 - 50 58 LYS N 2.154 0.231 - 51 59 ILE N 2.434 0.152 - 52 60 GLY N 2.575 0.124 - 53 61 VAL N 2.345 0.161 - 54 62 ALA N 1.853 0.271 - 55 63 ALA N 2.427 0.240 - 56 64 GLN N 3.797 1.02 - 57 65 ASN N 2.555 0.172 - 58 66 CYS N 3.995 0.684 - 59 67 TYR N 2.626 0.510 - 60 71 LYS N 2.252 0.125 - 61 72 GLY N 2.210 0.225 - 62 73 ALA N 2.104 0.136 - 63 74 PHE N 2.210 0.160 - 64 75 THR N 3.253 1.87 - 65 76 GLY N 2.346 0.381 - 66 77 GLU N 2.505 0.469 - 67 78 ILE N 2.414 0.256 - 68 79 SER N 2.415 0.430 - 69 81 ALA N 2.061 0.419 - 70 82 MET N 2.881 0.583 - 71 84 LYS N 2.904 0.595 - 72 85 ASP N 1.951 0.142 - 73 87 GLY N 2.566 0.284 - 74 88 ALA N 2.453 0.252 - 75 89 ALA N 2.194 0.232 - 76 90 TRP N 1.962 0.221 - 77 94 GLY N 2.617 0.801 - 78 95 HIS N 2.939 0.621 - 79 97 GLU N 2.119 0.440 - 80 98 ARG N 2.366 0.565 - 81 100 HIS N 2.083 0.278 - 82 101 VAL N 2.290 0.410 - 83 102 PHE N 1.812 0.380 - 84 103 GLY N 2.120 0.188 - 85 104 GLU N 2.178 0.199 - 86 105 SER N 3.720 0.567 - 87 106 ASP N 2.548 0.223 - 88 107 GLU N 2.294 0.300 - 89 108 LEU N 2.610 0.252 - 90 109 ILE N 2.579 0.222 - 91 110 GLY N 2.325 0.297 - 92 111 GLN N 2.219 0.123 - 93 115 HIS N 2.278 0.145 - 94 118 ALA N 2.236 0.129 - 95 119 GLU N 2.588 0.262 - 96 120 GLY N 2.467 0.161 - 97 121 LEU N 2.145 0.166 - 98 122 GLY N 2.178 0.540 - 99 128 GLY N 2.326 0.256 - 100 130 LYS N 1.919 0.360 - 101 131 LEU N 1.968 0.186 - 102 137 GLY N 2.562 0.339 - 103 139 THR N 1.201 0.192 - 104 140 GLU N 2.019 0.143 - 105 147 THR N 2.534 0.783 - 106 148 LYS N 2.757 0.330 - 107 149 ALA N 2.431 0.277 - 108 150 ILE N 2.117 0.195 - 109 151 ALA N 1.840 0.386 - 110 152 ASP N 2.309 0.267 - 111 153 ASN N 2.707 0.318 - 112 154 VAL N 2.559 0.186 - 113 155 LYS N 1.860 0.210 - 114 156 ASP N 2.488 0.190 - 115 157 TRP N 1.927 0.290 - 116 158 SER N 2.780 0.526 - 117 159 LYS N 1.687 0.0880 - 118 160 VAL N 2.769 0.119 - 119 165 GLU N 2.743 0.464 - 120 167 GLY N 1.834 0.158 - 121 168 GLY N 1.058 0.0350 - 122 169 ALA N 1.150 0.0440 - 123 170 ILE N 1.065 0.0290 - 124 171 GLY N 0.9120 0.0290 - 125 172 THR N 1.009 0.0570 - 126 173 GLY N 0.9030 0.0810 - 127 174 GLY N 0.8500 0.0350 - 128 175 GLY N 1.058 0.0340 - 129 176 GLY N 0.9130 0.0180 - 130 177 THR N 1.644 0.137 - 131 179 GLN N 2.048 0.136 - 132 180 GLN N 2.314 0.159 - 133 181 ALA N 2.525 0.235 - 134 182 GLN N 2.286 0.195 - 135 183 GLU N 2.212 0.181 - 136 184 VAL N 2.336 0.353 - 137 185 HIS N 2.343 0.226 - 138 186 GLU N 2.612 0.320 - 139 187 LYS N 2.482 0.258 - 140 188 LEU N 3.060 0.717 - 141 189 ARG N 2.577 0.248 - 142 190 GLY N 2.222 0.204 - 143 191 TRP N 1.721 0.322 - 144 193 LYS N 2.935 1.06 - 145 194 SER N 2.507 0.340 - 146 195 HIS N 2.384 0.531 - 147 196 VAL N 2.946 0.650 - 148 197 SER N 2.624 0.228 - 149 198 ASP N 2.102 0.773 - 150 199 ALA N 2.190 0.239 - 151 200 VAL N 2.110 0.185 - 152 201 ALA N 2.082 0.268 - 153 202 GLN N 2.533 0.311 - 154 203 SER N 1.718 0.329 - 155 204 THR N 3.529 1.24 - 156 205 ARG N 2.329 0.237 - 157 209 GLY N 3.253 0.852 - 158 211 SER N 2.108 0.391 - 159 212 VAL N 2.577 0.127 - 160 213 THR N 2.718 0.401 - 161 214 GLY N 2.906 0.171 - 162 215 GLY N 2.274 0.478 - 163 216 ASN N 2.019 0.455 - 164 217 CYS N 1.662 0.582 - 165 218 LYS N 2.512 0.211 - 166 219 GLU N 2.262 0.183 - 167 220 LEU N 2.517 0.265 - 168 221 ALA N 2.223 0.355 - 169 222 SER N 3.013 0.538 - 170 223 GLN N 2.585 0.253 - 171 224 HIS N 2.232 0.119 - 172 226 VAL N 2.858 0.270 - 173 227 ASP N 2.748 0.447 - 174 228 GLY N 2.570 0.862 - 175 231 VAL N 1.338 0.322 - 176 232 GLY N 2.643 0.314 - 177 234 ALA N 1.428 0.131 - 178 235 SER N 1.957 0.535 - 179 236 LEU N 2.161 0.268 - 180 237 LYS N 2.657 0.230 - 181 239 GLU N 2.198 0.173 - 182 240 PHE N 2.445 0.312 - 183 241 VAL N 2.229 0.174 - 184 242 ASP N 4.531 0.911 - 185 243 ILE N 1.902 0.346 - 186 244 ILE N 2.388 0.304 - 187 245 ASN N 2.232 0.172 - 188 246 ALA N 2.888 0.223 - 189 247 LYS N 2.456 0.248 - 190 248 HIS N 1.272 0.0450 - - stop_ - -save_ - - -save_15N_T1_800MHz - _Saveframe_category T1_relaxation - - loop_ - _Experiment_label - - $1H-15N_T1_6 - - stop_ - - loop_ - _Sample_label - - $2H,15N_sample - - stop_ - - - _Sample_conditions_label $standard_conditions - _Spectrometer_frequency_1H 800 - _T1_coherence_type Nz - _T1_value_units s - _Mol_system_component_name "PGG/GGG monomer 1" - - loop_ - _T1_ID - _Residue_seq_code - _Residue_label - _Atom_name - _T1_value - _T1_value_error - - 1 4 ARG N 2.108 0.104 - 2 5 LYS N 3.158 0.280 - 3 6 PHE N 3.178 0.146 - 4 8 VAL N 2.701 0.717 - 5 9 GLY N 3.177 0.397 - 6 10 GLY N 2.879 0.542 - 7 11 ASN N 3.526 0.240 - 8 12 TRP N 2.372 0.541 - 9 13 LYS N 3.040 0.356 - 10 14 MET N 3.444 0.372 - 11 15 ASN N 3.353 0.247 - 12 16 GLY N 3.183 0.173 - 13 17 ASP N 3.646 0.193 - 14 18 LYS N 3.284 0.495 - 15 19 LYS N 3.087 0.310 - 16 20 SER N 3.701 0.620 - 17 21 LEU N 3.186 0.448 - 18 22 GLY N 3.904 0.374 - 19 23 GLU N 3.440 0.404 - 20 24 LEU N 4.561 0.581 - 21 26 HIS N 3.623 0.371 - 22 27 THR N 3.220 0.346 - 23 28 LEU N 2.683 0.291 - 24 29 ASN N 3.430 0.257 - 25 30 GLY N 2.828 0.461 - 26 31 ALA N 3.304 0.548 - 27 32 LYS N 2.636 0.183 - 28 33 LEU N 2.798 0.0960 - 29 34 SER N 2.412 0.101 - 30 35 ALA N 2.585 0.220 - 31 36 ASP N 2.439 0.204 - 32 37 THR N 2.953 0.191 - 33 38 GLU N 2.999 0.274 - 34 39 VAL N 3.340 0.100 - 35 40 VAL N 2.892 0.621 - 36 42 GLY N 5.538 1.21 - 37 43 ALA N 4.127 0.664 - 38 46 ILE N 2.612 0.304 - 39 47 TYR N 2.909 0.250 - 40 48 LEU N 3.063 0.435 - 41 49 ASP N 2.464 0.467 - 42 50 PHE N 3.250 0.417 - 43 51 ALA N 3.784 0.808 - 44 52 ARG N 2.875 0.720 - 45 53 GLN N 3.108 0.557 - 46 54 LYS N 3.091 0.454 - 47 55 LEU N 2.766 0.393 - 48 56 ASP N 3.122 0.306 - 49 57 ALA N 3.320 0.139 - 50 58 LYS N 3.052 0.382 - 51 59 ILE N 3.185 0.270 - 52 60 GLY N 3.246 0.198 - 53 61 VAL N 3.318 0.297 - 54 62 ALA N 3.191 0.244 - 55 63 ALA N 4.181 0.998 - 56 64 GLN N 4.405 1.00 - 57 65 ASN N 3.289 0.420 - 58 66 CYS N 3.989 0.386 - 59 67 TYR N 3.053 0.481 - 60 71 LYS N 2.982 0.233 - 61 72 GLY N 3.611 0.215 - 62 73 ALA N 2.943 0.183 - 63 74 PHE N 3.757 0.406 - 64 75 THR N 3.106 1.15 - 65 76 GLY N 3.527 0.498 - 66 77 GLU N 3.225 0.609 - 67 78 ILE N 4.037 0.624 - 68 79 SER N 2.981 0.311 - 69 81 ALA N 4.163 0.760 - 70 82 MET N 3.556 0.659 - 71 84 LYS N 3.193 0.732 - 72 85 ASP N 3.141 0.228 - 73 87 GLY N 3.584 0.492 - 74 88 ALA N 3.123 0.536 - 75 89 ALA N 3.994 0.549 - 76 90 TRP N 3.548 0.570 - 77 94 GLY N 4.694 1.51 - 78 95 HIS N 3.490 0.585 - 79 97 GLU N 2.676 0.566 - 80 98 ARG N 4.175 1.18 - 81 100 HIS N 1.985 0.432 - 82 101 VAL N 2.165 0.280 - 83 102 PHE N 2.413 1.65 - 84 103 GLY N 3.770 0.450 - 85 104 GLU N 2.252 0.203 - 86 105 SER N 2.625 0.139 - 87 106 ASP N 3.142 0.419 - 88 107 GLU N 2.799 0.241 - 89 108 LEU N 3.848 0.377 - 90 109 ILE N 3.911 0.823 - 91 110 GLY N 3.114 0.268 - 92 111 GLN N 3.170 0.193 - 93 115 HIS N 2.806 0.191 - 94 118 ALA N 2.628 0.141 - 95 119 GLU N 4.056 0.538 - 96 120 GLY N 2.898 0.338 - 97 121 LEU N 3.670 0.405 - 98 122 GLY N 3.193 0.759 - 99 128 GLY N 2.546 0.253 - 100 130 LYS N 3.061 1.99 - 101 131 LEU N 2.136 0.398 - 102 137 GLY N 4.416 1.56 - 103 139 THR N 3.991 2.51 - 104 140 GLU N 2.493 0.227 - 105 147 THR N 2.611 1.50 - 106 148 LYS N 2.778 0.452 - 107 149 ALA N 3.852 0.633 - 108 150 ILE N 2.807 0.282 - 109 151 ALA N 2.219 0.457 - 110 152 ASP N 3.510 0.384 - 111 153 ASN N 2.755 0.569 - 112 154 VAL N 2.823 0.220 - 113 155 LYS N 2.713 0.555 - 114 156 ASP N 2.869 0.462 - 115 157 TRP N 2.649 0.261 - 116 158 SER N 2.674 0.263 - 117 159 LYS N 2.410 0.242 - 118 160 VAL N 3.471 0.287 - 119 165 GLU N 2.486 0.452 - 120 167 GLY N 2.315 0.247 - 121 168 GLY N 1.131 0.0490 - 122 169 ALA N 1.378 0.0530 - 123 170 ILE N 1.243 0.0610 - 124 171 GLY N 1.119 0.0670 - 125 172 THR N 0.9860 0.0820 - 126 173 GLY N 0.7380 0.0540 - 127 174 GLY N 0.9480 0.0290 - 128 175 GLY N 1.131 0.0500 - 129 176 GLY N 1.050 0.0440 - 130 177 THR N 1.799 0.0780 - 131 179 GLN N 2.971 0.403 - 132 180 GLN N 2.377 0.237 - 133 181 ALA N 2.535 0.176 - 134 182 GLN N 3.509 0.427 - 135 183 GLU N 2.831 0.172 - 136 184 VAL N 3.437 0.483 - 137 185 HIS N 2.604 0.196 - 138 186 GLU N 2.747 0.308 - 139 187 LYS N 3.713 0.335 - 140 188 LEU N 6.731 2.46 - 141 189 ARG N 2.997 0.324 - 142 190 GLY N 2.276 0.301 - 143 191 TRP N 2.078 0.334 - 144 193 LYS N 3.695 0.708 - 145 194 SER N 3.099 0.329 - 146 195 HIS N 3.390 0.838 - 147 196 VAL N 3.782 0.630 - 148 197 SER N 3.684 0.341 - 149 198 ASP N 2.390 0.655 - 150 199 ALA N 2.620 0.307 - 151 200 VAL N 3.447 0.483 - 152 201 ALA N 3.025 0.590 - 153 202 GLN N 3.475 0.421 - 154 203 SER N 1.863 0.293 - 155 204 THR N 2.967 0.494 - 156 205 ARG N 3.681 0.508 - 157 209 GLY N 3.720 0.722 - 158 211 SER N 3.077 0.937 - 159 212 VAL N 3.453 0.189 - 160 213 THR N 3.533 0.356 - 161 214 GLY N 2.777 0.261 - 162 215 GLY N 9.191 9.77 - 163 216 ASN N 3.192 0.737 - 164 217 CYS N 4.037 1.82 - 165 218 LYS N 2.676 0.150 - 166 219 GLU N 2.550 0.318 - 167 220 LEU N 2.935 0.182 - 168 221 ALA N 4.150 0.372 - 169 222 SER N 4.120 0.831 - 170 223 GLN N 3.664 0.382 - 171 224 HIS N 3.058 0.306 - 172 226 VAL N 3.473 0.393 - 173 227 ASP N 4.278 0.618 - 174 228 GLY N 2.949 0.866 - 175 231 VAL N 2.282 0.457 - 176 232 GLY N 2.702 0.387 - 177 234 ALA N 2.639 0.364 - 178 235 SER N 3.783 1.93 - 179 236 LEU N 3.177 0.279 - 180 237 LYS N 3.009 0.293 - 181 239 GLU N 2.845 0.246 - 182 240 PHE N 2.649 0.209 - 183 241 VAL N 3.701 0.606 - 184 242 ASP N 3.175 0.397 - 185 243 ILE N 7.342 3.55 - 186 244 ILE N 3.121 0.533 - 187 245 ASN N 2.881 0.334 - 188 246 ALA N 4.072 0.350 - 189 247 LYS N 3.174 0.239 - 190 248 HIS N 1.529 0.0570 - - stop_ - -save_ - - -save_15N_T2_600MHz - _Saveframe_category T2_relaxation - - loop_ - _Experiment_label - - $1H-15N_T2_7 - - stop_ - - loop_ - _Sample_label - - $2H,15N_sample - - stop_ - - - _Sample_conditions_label $standard_conditions - _Spectrometer_frequency_1H 600 - _T2_coherence_type Nx - _T2_value_units s - _Mol_system_component_name "PGG/GGG monomer 1" - - loop_ - _T2_ID - _Residue_seq_code - _Residue_label - _Atom_name - _T2_value - _T2_value_error - _Rex_value - _Rex_error - - 1 4 ARG N 0.02994 0.0023 ? ? - 2 5 LYS N 0.02597 0.00098 ? ? - 3 6 PHE N 0.02227 0.0013 ? ? - 4 8 VAL N 0.02577 0.0019 ? ? - 5 9 GLY N 0.02445 0.0020 ? ? - 6 10 GLY N 0.03018 0.0021 ? ? - 7 11 ASN N 0.02324 0.00047 ? ? - 8 12 TRP N 0.03172 0.0054 ? ? - 9 13 LYS N 0.02786 0.0018 ? ? - 10 14 MET N 0.02130 0.0023 ? ? - 11 15 ASN N 0.02678 0.0011 ? ? - 12 16 GLY N 0.02951 0.0020 ? ? - 13 17 ASP N 0.02352 0.0015 ? ? - 14 18 LYS N 0.02072 0.0015 ? ? - 15 19 LYS N 0.02299 0.0011 ? ? - 16 20 SER N 0.01885 0.0014 ? ? - 17 21 LEU N 0.02215 0.0020 ? ? - 18 22 GLY N 0.02546 0.000050 ? ? - 19 23 GLU N 0.02110 0.0011 ? ? - 20 24 LEU N 0.02021 0.0012 ? ? - 21 26 HIS N 0.02006 0.00071 ? ? - 22 27 THR N 0.02248 0.0019 ? ? - 23 28 LEU N 0.02688 0.0018 ? ? - 24 29 ASN N 0.02354 0.00084 ? ? - 25 30 GLY N 0.02632 0.0019 ? ? - 26 31 ALA N 0.02081 0.0016 ? ? - 27 32 LYS N 0.02639 0.0016 ? ? - 28 33 LEU N 0.02208 0.0013 ? ? - 29 34 SER N 0.02854 0.0017 ? ? - 30 35 ALA N 0.02057 0.00070 ? ? - 31 36 ASP N 0.02931 0.0016 ? ? - 32 37 THR N 0.02758 0.0012 ? ? - 33 38 GLU N 0.02108 0.0012 ? ? - 34 39 VAL N 0.02354 0.0012 ? ? - 35 40 VAL N 0.02893 0.0023 ? ? - 36 42 GLY N 0.02526 0.0013 ? ? - 37 43 ALA N 0.02485 0.0013 ? ? - 38 46 ILE N 0.02521 0.0023 ? ? - 39 47 TYR N 0.02016 0.0033 ? ? - 40 48 LEU N 0.02667 0.00012 ? ? - 41 49 ASP N 0.02206 0.0016 ? ? - 42 50 PHE N 0.02482 0.0016 ? ? - 43 51 ALA N 0.02302 0.0037 ? ? - 44 52 ARG N 0.01993 0.0020 ? ? - 45 53 GLN N 0.02524 0.000040 ? ? - 46 54 LYS N 0.02586 0.0021 ? ? - 47 55 LEU N 0.02630 0.0014 ? ? - 48 56 ASP N 0.02294 0.0013 ? ? - 49 57 ALA N 0.02416 0.0011 ? ? - 50 58 LYS N 0.02710 0.0018 ? ? - 51 59 ILE N 0.02234 0.0011 ? ? - 52 60 GLY N 0.02263 0.0013 ? ? - 53 61 VAL N 0.02561 0.0012 ? ? - 54 62 ALA N 0.02772 0.0018 ? ? - 55 63 ALA N 0.02556 0.0021 ? ? - 56 64 GLN N 0.02315 0.0026 ? ? - 57 65 ASN N 0.02525 0.0018 ? ? - 58 66 CYS N 0.02377 0.0013 ? ? - 59 67 TYR N 0.02558 0.0017 ? ? - 60 71 LYS N 0.02314 0.0014 ? ? - 61 72 GLY N 0.02696 0.000030 ? ? - 62 73 ALA N 0.02068 0.0013 ? ? - 63 74 PHE N 0.02636 0.0020 ? ? - 64 75 THR N 0.01798 0.0021 ? ? - 65 76 GLY N 0.03068 0.0041 ? ? - 66 77 GLU N 0.02033 0.0018 ? ? - 67 78 ILE N 0.02474 0.0017 ? ? - 68 79 SER N 0.01963 0.0011 ? ? - 69 81 ALA N 0.02896 0.0048 ? ? - 70 82 MET N 0.02461 0.0019 ? ? - 71 84 LYS N 0.02613 0.0022 ? ? - 72 85 ASP N 0.02332 0.0014 ? ? - 73 87 GLY N 0.02620 0.0014 ? ? - 74 88 ALA N 0.01905 0.0012 ? ? - 75 89 ALA N 0.02489 0.0015 ? ? - 76 90 TRP N 0.02468 0.0020 ? ? - 77 94 GLY N 0.02590 0.0034 ? ? - 78 95 HIS N 0.02414 0.0020 ? ? - 79 97 GLU N 0.02406 0.0017 ? ? - 80 98 ARG N 0.02473 0.00014 ? ? - 81 100 HIS N 0.02382 0.00013 ? ? - 82 101 VAL N 0.02708 0.0061 ? ? - 83 102 PHE N 0.02395 0.00034 ? ? - 84 103 GLY N 0.02751 0.0016 ? ? - 85 104 GLU N 0.02687 0.0019 ? ? - 86 105 SER N 0.02306 0.0015 ? ? - 87 106 ASP N 0.02410 0.0016 ? ? - 88 107 GLU N 0.02439 0.0013 ? ? - 89 108 LEU N 0.02507 0.0010 ? ? - 90 109 ILE N 0.02215 0.0017 ? ? - 91 110 GLY N 0.02287 0.0014 ? ? - 92 111 GLN N 0.02656 0.0018 ? ? - 93 115 HIS N 0.02358 0.0015 ? ? - 94 118 ALA N 0.02230 0.0011 ? ? - 95 119 GLU N 0.02458 0.0019 ? ? - 96 120 GLY N 0.02588 0.0014 ? ? - 97 121 LEU N 0.02359 0.0017 ? ? - 98 122 GLY N 0.01832 0.0026 ? ? - 99 128 GLY N 0.02355 0.0018 ? ? - 100 130 LYS N 0.02787 0.0045 ? ? - 101 131 LEU N 0.01937 0.0014 ? ? - 102 137 GLY N 0.02653 0.0023 ? ? - 103 139 THR N 0.02192 0.0037 ? ? - 104 140 GLU N 0.01955 0.00090 ? ? - 105 147 THR N 0.01852 0.0020 ? ? - 106 148 LYS N 0.02334 0.0013 ? ? - 107 149 ALA N 0.02406 0.00098 ? ? - 108 150 ILE N 0.02480 0.0019 ? ? - 109 151 ALA N 0.02336 0.0025 ? ? - 110 152 ASP N 0.02876 0.0016 ? ? - 111 153 ASN N 0.02643 0.000090 ? ? - 112 154 VAL N 0.02348 0.0016 ? ? - 113 155 LYS N 0.02244 0.0025 ? ? - 114 156 ASP N 0.02511 0.0021 ? ? - 115 157 TRP N 0.02711 0.0019 ? ? - 116 158 SER N 0.02656 0.0023 ? ? - 117 159 LYS N 0.03547 0.0030 ? ? - 118 160 VAL N 0.02394 0.00082 ? ? - 119 165 GLU N 0.02217 0.0020 ? ? - 120 167 GLY N 0.02525 0.0015 ? ? - 121 168 GLY N 0.04978 0.0030 ? ? - 122 169 ALA N 0.03635 0.0030 ? ? - 123 170 ILE N 0.04489 0.0034 ? ? - 124 171 GLY N 0.05448 0.0031 ? ? - 125 172 THR N 0.05628 0.000090 ? ? - 126 173 GLY N 0.06571 0.0069 ? ? - 127 174 GLY N 0.07155 0.0071 ? ? - 128 175 GLY N 0.04978 0.0028 ? ? - 129 176 GLY N 0.06511 0.0070 ? ? - 130 177 THR N 0.03266 0.0017 ? ? - 131 179 GLN N 0.02593 0.0012 ? ? - 132 180 GLN N 0.02580 0.00062 ? ? - 133 181 ALA N 0.02756 0.0018 ? ? - 134 182 GLN N 0.02725 0.0012 ? ? - 135 183 GLU N 0.02573 0.0018 ? ? - 136 184 VAL N 0.02208 0.0014 ? ? - 137 185 HIS N 0.02535 0.0015 ? ? - 138 186 GLU N 0.02661 0.0014 ? ? - 139 187 LYS N 0.02796 0.0021 ? ? - 140 188 LEU N 0.02404 0.0024 ? ? - 141 189 ARG N 0.02532 0.0017 ? ? - 142 190 GLY N 0.02697 0.0016 ? ? - 143 191 TRP N 0.02108 0.0017 ? ? - 144 193 LYS N 0.03000 0.0042 ? ? - 145 194 SER N 0.02682 0.0011 ? ? - 146 195 HIS N 0.02615 0.0024 ? ? - 147 196 VAL N 0.02084 0.0011 ? ? - 148 197 SER N 0.02923 0.0019 ? ? - 149 198 ASP N 0.03018 0.0052 ? ? - 150 199 ALA N 0.02472 0.0021 ? ? - 151 200 VAL N 0.02696 0.0013 ? ? - 152 201 ALA N 0.02861 0.0014 ? ? - 153 202 GLN N 0.02827 0.0019 ? ? - 154 203 SER N 0.02851 0.0057 ? ? - 155 204 THR N 0.02383 0.0019 ? ? - 156 205 ARG N 0.01989 0.0011 ? ? - 157 209 GLY N 0.02329 0.0027 ? ? - 158 211 SER N 0.03714 0.0052 ? ? - 159 212 VAL N 0.01980 0.00097 ? ? - 160 213 THR N 0.02175 0.0014 ? ? - 161 214 GLY N 0.02355 0.0013 ? ? - 162 215 GLY N 0.02226 0.0029 ? ? - 163 216 ASN N 0.02100 0.00019 ? ? - 164 217 CYS N 0.02462 0.00025 ? ? - 165 218 LYS N 0.02498 0.0016 ? ? - 166 219 GLU N 0.02581 0.0015 ? ? - 167 220 LEU N 0.02223 0.00087 ? ? - 168 221 ALA N 0.03027 0.0032 ? ? - 169 222 SER N 0.03131 0.0034 ? ? - 170 223 GLN N 0.02326 0.0011 ? ? - 171 224 HIS N 0.02449 0.0014 ? ? - 172 225 ASP N 0.02112 0.0061 ? ? - 173 226 VAL N 0.02117 0.0021 ? ? - 174 227 ASP N 0.02554 0.0015 ? ? - 175 228 GLY N 0.02458 0.0036 ? ? - 176 231 VAL N 0.02716 0.0047 ? ? - 177 232 GLY N 0.02502 0.0014 ? ? - 178 234 ALA N 0.02660 0.00024 ? ? - 179 235 SER N 0.03448 0.0025 ? ? - 180 236 LEU N 0.02200 0.0015 ? ? - 181 237 LYS N 0.02179 0.0014 ? ? - 182 239 GLU N 0.02799 0.0016 ? ? - 183 240 PHE N 0.02885 0.0012 ? ? - 184 241 VAL N 0.02450 0.0016 ? ? - 185 242 ASP N 0.02221 0.0023 ? ? - 186 243 ILE N 0.02753 0.0043 ? ? - 187 244 ILE N 0.02338 0.0014 ? ? - 188 245 ASN N 0.02207 0.0016 ? ? - 189 246 ALA N 0.01882 0.00078 ? ? - 190 247 LYS N 0.02410 0.00073 ? ? - 191 248 HIS N 0.02751 0.0020 ? ? - - stop_ - -save_ - - -save_15N_T2_800MHz - _Saveframe_category T2_relaxation - - loop_ - _Experiment_label - - $1H-15N_T2_7 - - stop_ - - loop_ - _Sample_label - - $2H,15N_sample - - stop_ - - - _Sample_conditions_label $standard_conditions - _Spectrometer_frequency_1H 800 - _T2_coherence_type Nz - _T2_value_units s - _Mol_system_component_name "PGG/GGG monomer 1" - - loop_ - _T2_ID - _Residue_seq_code - _Residue_label - _Atom_name - _T2_value - _T2_value_error - _Rex_value - _Rex_error - - 1 4 ARG N 0.03034 0.000010 ? ? - 2 5 LYS N 0.02158 0.0013 ? ? - 3 6 PHE N 0.01952 0.000030 ? ? - 4 8 VAL N 0.02312 0.00022 ? ? - 5 9 GLY N 0.02032 0.0013 ? ? - 6 10 GLY N 0.02134 0.0016 ? ? - 7 11 ASN N 0.02231 0.00083 ? ? - 8 12 TRP N 0.02159 0.00041 ? ? - 9 13 LYS N 0.02080 0.000070 ? ? - 10 14 MET N 0.02170 0.00018 ? ? - 11 15 ASN N 0.02362 0.000040 ? ? - 12 16 GLY N 0.02651 0.000020 ? ? - 13 17 ASP N 0.01879 0.00064 ? ? - 14 18 LYS N 0.01818 0.00010 ? ? - 15 19 LYS N 0.02010 0.000040 ? ? - 16 20 SER N 0.02023 0.00016 ? ? - 17 21 LEU N 0.01550 0.00010 ? ? - 18 22 GLY N 0.02268 0.0012 ? ? - 19 23 GLU N 0.01756 0.000060 ? ? - 20 24 LEU N 0.01720 0.000060 ? ? - 21 26 HIS N 0.01876 0.000040 ? ? - 22 27 THR N 0.01879 0.00076 ? ? - 23 28 LEU N 0.02045 0.00092 ? ? - 24 29 ASN N 0.01799 0.000080 ? ? - 25 30 GLY N 0.02228 0.00013 ? ? - 26 31 ALA N 0.01856 0.000050 ? ? - 27 32 LYS N 0.02497 0.000010 ? ? - 28 33 LEU N 0.02632 0.000010 ? ? - 29 34 SER N 0.02564 0.000030 ? ? - 30 35 ALA N 0.02298 0.000030 ? ? - 31 36 ASP N 0.02453 0.000040 ? ? - 32 37 THR N 0.02428 0.000020 ? ? - 33 38 GLU N 0.02217 0.000030 ? ? - 34 39 VAL N 0.02472 0.000020 ? ? - 35 40 VAL N 0.02179 0.0025 ? ? - 36 42 GLY N 0.02133 0.00012 ? ? - 37 43 ALA N 0.02256 0.0019 ? ? - 38 46 ILE N 0.02334 0.000090 ? ? - 39 47 TYR N 0.01630 0.0013 ? ? - 40 48 LEU N 0.01851 0.00014 ? ? - 41 49 ASP N 0.01833 0.0011 ? ? - 42 50 PHE N 0.01986 0.00054 ? ? - 43 51 ALA N 0.01893 0.00084 ? ? - 44 52 ARG N 0.01667 0.00024 ? ? - 45 53 GLN N 0.01918 0.000070 ? ? - 46 54 LYS N 0.02256 0.00010 ? ? - 47 55 LEU N 0.02067 0.0019 ? ? - 48 56 ASP N 0.02162 0.000060 ? ? - 49 57 ALA N 0.02304 0.000020 ? ? - 50 58 LYS N 0.02173 0.0011 ? ? - 51 59 ILE N 0.02155 0.000040 ? ? - 52 60 GLY N 0.01979 0.000030 ? ? - 53 61 VAL N 0.02298 0.000060 ? ? - 54 62 ALA N 0.02220 0.00011 ? ? - 55 63 ALA N 0.02245 0.00011 ? ? - 56 64 GLN N 0.02010 0.00017 ? ? - 57 65 ASN N 0.02233 0.000060 ? ? - 58 66 CYS N 0.01996 0.00059 ? ? - 59 67 TYR N 0.02405 0.00013 ? ? - 60 71 LYS N 0.02187 0.000050 ? ? - 61 72 GLY N 0.02321 0.000050 ? ? - 62 73 ALA N 0.02354 0.000020 ? ? - 63 74 PHE N 0.02137 0.000060 ? ? - 64 75 THR N 0.02016 0.0031 ? ? - 65 76 GLY N 0.02085 0.000070 ? ? - 66 77 GLU N 0.01714 0.000090 ? ? - 67 78 ILE N 0.01929 0.000060 ? ? - 68 79 SER N 0.01651 0.000070 ? ? - 69 81 ALA N 0.01947 0.00016 ? ? - 70 82 MET N 0.02128 0.00012 ? ? - 71 84 LYS N 0.02620 0.0034 ? ? - 72 85 ASP N 0.01919 0.000060 ? ? - 73 87 GLY N 0.02308 0.000090 ? ? - 74 88 ALA N 0.01752 0.00011 ? ? - 75 89 ALA N 0.02196 0.000090 ? ? - 76 90 TRP N 0.02024 0.00017 ? ? - 77 94 GLY N 0.01796 0.0012 ? ? - 78 95 HIS N 0.01774 0.000090 ? ? - 79 97 GLU N 0.02101 0.00012 ? ? - 80 98 ARG N 0.01828 0.0016 ? ? - 81 100 HIS N 0.01756 0.00012 ? ? - 82 101 VAL N 0.02373 0.00026 ? ? - 83 102 PHE N 0.01508 0.00049 ? ? - 84 103 GLY N 0.01935 0.000060 ? ? - 85 104 GLU N 0.02652 0.000040 ? ? - 86 105 SER N 0.01943 0.000030 ? ? - 87 106 ASP N 0.02097 0.000050 ? ? - 88 107 GLU N 0.02142 0.000040 ? ? - 89 108 LEU N 0.01930 0.000040 ? ? - 90 109 ILE N 0.02128 0.0020 ? ? - 91 110 GLY N 0.02091 0.000050 ? ? - 92 111 GLN N 0.02180 0.000050 ? ? - 93 115 HIS N 0.01993 0.000030 ? ? - 94 118 ALA N 0.02266 0.00079 ? ? - 95 119 GLU N 0.02640 0.00012 ? ? - 96 120 GLY N 0.02087 0.00012 ? ? - 97 121 LEU N 0.01970 0.000060 ? ? - 98 122 GLY N 0.02413 0.00076 ? ? - 99 128 GLY N 0.02148 0.00011 ? ? - 100 130 LYS N 0.02176 0.0024 ? ? - 101 131 LEU N 0.01515 0.00023 ? ? - 102 137 GLY N 0.01877 0.0012 ? ? - 103 139 THR N 0.01780 0.0019 ? ? - 104 140 GLU N 0.01669 0.00069 ? ? - 105 147 THR N 0.02124 0.0025 ? ? - 106 148 LYS N 0.02473 0.00019 ? ? - 107 149 ALA N 0.01971 0.000080 ? ? - 108 150 ILE N 0.02233 0.000060 ? ? - 109 151 ALA N 0.01825 0.0015 ? ? - 110 152 ASP N 0.02492 0.00010 ? ? - 111 153 ASN N 0.02628 0.00021 ? ? - 112 154 VAL N 0.02262 0.000070 ? ? - 113 155 LYS N 0.01939 0.000070 ? ? - 114 156 ASP N 0.02449 0.000060 ? ? - 115 157 TRP N 0.02386 0.0013 ? ? - 116 158 SER N 0.02233 0.00014 ? ? - 117 159 LYS N 0.02747 0.00013 ? ? - 118 160 VAL N 0.02072 0.000020 ? ? - 119 165 GLU N 0.02182 0.00018 ? ? - 120 167 GLY N 0.02136 0.000050 ? ? - 121 168 GLY N 0.04855 0.0012 ? ? - 122 169 ALA N 0.03370 0.000010 ? ? - 123 170 ILE N 0.04073 0.000010 ? ? - 124 171 GLY N 0.04353 0.000040 ? ? - 125 172 THR N 0.04758 0.000050 ? ? - 126 173 GLY N 0.04747 0.000080 ? ? - 127 174 GLY N 0.05651 0.000020 ? ? - 128 175 GLY N 0.04855 0.0013 ? ? - 129 176 GLY N 0.06139 0.000020 ? ? - 130 177 THR N 0.02551 0.00048 ? ? - 131 179 GLN N 0.02127 0.000050 ? ? - 132 180 GLN N 0.02064 0.000090 ? ? - 133 181 ALA N 0.01986 0.000080 ? ? - 134 182 GLN N 0.02128 0.000060 ? ? - 135 183 GLU N 0.02386 0.000050 ? ? - 136 184 VAL N 0.01990 0.00018 ? ? - 137 185 HIS N 0.02269 0.00013 ? ? - 138 186 GLU N 0.01950 0.00013 ? ? - 139 187 LYS N 0.02207 0.00010 ? ? - 140 188 LEU N 0.02490 0.00045 ? ? - 141 189 ARG N 0.02044 0.0010 ? ? - 142 190 GLY N 0.02250 0.000070 ? ? - 143 191 TRP N 0.02850 0.00044 ? ? - 144 193 LYS N 0.02010 0.00079 ? ? - 145 194 SER N 0.02265 0.0011 ? ? - 146 195 HIS N 0.02496 0.00015 ? ? - 147 196 VAL N 0.02109 0.000090 ? ? - 148 197 SER N 0.02357 0.000050 ? ? - 149 198 ASP N 0.01970 0.00021 ? ? - 150 199 ALA N 0.02219 0.000060 ? ? - 151 200 VAL N 0.02121 0.000060 ? ? - 152 201 ALA N 0.02038 0.000060 ? ? - 153 202 GLN N 0.02414 0.0016 ? ? - 154 203 SER N 0.02185 0.00030 ? ? - 155 204 THR N 0.01964 0.00021 ? ? - 156 205 ARG N 0.02195 0.000070 ? ? - 157 209 GLY N 0.01910 0.00070 ? ? - 158 211 SER N 0.02483 0.00015 ? ? - 159 212 VAL N 0.02151 0.000020 ? ? - 160 213 THR N 0.01920 0.000030 ? ? - 161 214 GLY N 0.01937 0.000040 ? ? - 162 215 GLY N 0.02321 0.0019 ? ? - 163 216 ASN N 0.01724 0.0011 ? ? - 164 217 CYS N 0.01923 0.0017 ? ? - 165 218 LYS N 0.02073 0.000050 ? ? - 166 219 GLU N 0.02220 0.00079 ? ? - 167 220 LEU N 0.02176 0.000090 ? ? - 168 221 ALA N 0.02249 0.000080 ? ? - 169 222 SER N 0.02351 0.00012 ? ? - 170 223 GLN N 0.01763 0.000050 ? ? - 171 224 HIS N 0.02107 0.000040 ? ? - 172 226 VAL N 0.01716 0.000070 ? ? - 173 227 ASP N 0.02222 0.000070 ? ? - 174 228 GLY N 0.01721 0.0043 ? ? - 175 231 VAL N 0.02875 0.0051 ? ? - 176 232 GLY N 0.02094 0.000030 ? ? - 177 234 ALA N 0.02164 0.00059 ? ? - 178 235 SER N 0.02527 0.0025 ? ? - 179 236 LEU N 0.02180 0.00013 ? ? - 180 237 LYS N 0.02167 0.000050 ? ? - 181 239 GLU N 0.02198 0.000050 ? ? - 182 240 PHE N 0.01932 0.00061 ? ? - 183 241 VAL N 0.02307 0.0016 ? ? - 184 242 ASP N 0.02155 0.00012 ? ? - 185 243 ILE N 0.01770 0.0014 ? ? - 186 244 ILE N 0.01937 0.00013 ? ? - 187 245 ASN N 0.02086 0.000080 ? ? - 188 246 ALA N 0.01835 0.000060 ? ? - 189 247 LYS N 0.01823 0.000050 ? ? - 190 248 HIS N 0.03086 0.000020 ? ? - - stop_ - -save_ - - -save_1H15N_ssNOE_600MHz - _Saveframe_category heteronuclear_NOE - - - loop_ - _Experiment_label - - $1H-15N_ssNOE_5 - - stop_ - - loop_ - _Sample_label - - $2H,15N_sample - - stop_ - - - _Sample_conditions_label $standard_conditions - _Spectrometer_frequency_1H 600 - _Mol_system_component_name "PGG/GGG monomer 1" - _Atom_one_atom_name N - _Atom_two_atom_name H - _Heteronuclear_NOE_value_type "relative intensities" - _NOE_reference_value 1.0 - - loop_ - _Residue_seq_code - _Residue_label - _Heteronuclear_NOE_value - _Heteronuclear_NOE_value_error - - 4 ARG 0.453 0.0400 - 5 LYS 0.667 0.0600 - 6 PHE 0.721 0.0600 - 8 VAL 0.838 0.129 - 9 GLY 1.08 0.172 - 10 GLY 0.820 0.165 - 11 ASN 0.963 0.0860 - 12 TRP 0.785 0.197 - 13 LYS 1.03 0.122 - 14 MET 0.745 0.109 - 15 ASN 0.917 0.0790 - 16 GLY 0.867 0.0490 - 17 ASP 0.774 0.100 - 18 LYS 0.721 0.0960 - 19 LYS 0.792 0.0760 - 20 SER 0.953 0.168 - 21 LEU 0.868 0.131 - 22 GLY 0.852 0.101 - 23 GLU 0.724 0.0720 - 24 LEU 0.752 0.0690 - 26 HIS 0.946 0.0940 - 27 THR 0.760 0.0980 - 28 LEU 0.874 0.115 - 29 ASN 0.818 0.0980 - 30 GLY 0.690 0.0760 - 31 ALA 0.736 0.0660 - 32 LYS 0.707 0.0450 - 33 LEU 0.669 0.0400 - 34 SER 0.619 0.0620 - 35 ALA 0.706 0.0850 - 36 ASP 0.772 0.0930 - 37 THR 0.534 0.0520 - 38 GLU 0.839 0.0580 - 39 VAL 0.767 0.0460 - 40 VAL 0.792 0.146 - 42 GLY 0.921 0.120 - 43 ALA 0.871 0.150 - 46 ILE 0.484 0.0430 - 47 TYR 0.750 0.137 - 48 LEU 0.981 0.157 - 49 ASP 0.887 0.152 - 50 PHE 0.788 0.0820 - 51 ALA 0.976 0.184 - 52 ARG 0.838 0.138 - 53 GLN 0.708 0.0710 - 54 LYS 0.659 0.0740 - 55 LEU 0.904 0.109 - 56 ASP 0.863 0.0700 - 57 ALA 0.812 0.0510 - 58 LYS 0.765 0.0860 - 59 ILE 0.912 0.0740 - 60 GLY 0.870 0.0600 - 61 VAL 0.724 0.0670 - 62 ALA 0.750 0.0920 - 63 ALA 0.751 0.0880 - 64 GLN 0.833 0.137 - 65 ASN 1.05 0.116 - 66 CYS 0.731 0.0870 - 67 TYR 0.740 0.103 - 71 LYS 0.751 0.0610 - 72 GLY 0.869 0.0730 - 73 ALA 0.853 0.0600 - 74 PHE 0.818 0.0820 - 75 THR 0.765 0.174 - 76 GLY 0.804 0.106 - 77 GLU 0.890 0.115 - 78 ILE 0.869 0.0870 - 79 SER 0.799 0.0800 - 81 ALA 1.01 0.193 - 82 MET 0.670 0.105 - 84 LYS 0.858 0.126 - 85 ASP 0.896 0.0880 - 87 GLY 0.857 0.0720 - 88 ALA 0.657 0.0830 - 89 ALA 0.778 0.0990 - 90 TRP 0.779 0.121 - 94 GLY 0.912 0.212 - 95 HIS 0.820 0.115 - 97 GLU 0.933 0.172 - 98 ARG 0.980 0.198 - 100 HIS 0.689 0.104 - 101 VAL 0.653 0.122 - 102 PHE 0.688 0.193 - 103 GLY 0.866 0.0950 - 104 GLU 0.916 0.0710 - 105 SER 0.802 0.0850 - 106 ASP 0.713 0.0790 - 107 GLU 0.764 0.0880 - 108 LEU 0.989 0.112 - 109 ILE 0.780 0.116 - 110 GLY 0.880 0.0750 - 111 GLN 0.713 0.0690 - 115 HIS 0.851 0.0600 - 118 ALA 0.940 0.0780 - 119 GLU 0.787 0.0770 - 120 GLY 0.805 0.0820 - 121 LEU 0.691 0.0650 - 122 GLY 0.634 0.168 - 128 GLY 0.729 0.0840 - 130 LYS 1.26 0.328 - 131 LEU 0.586 0.109 - 137 GLY 0.809 0.147 - 139 THR 0.696 0.177 - 140 GLU 0.679 0.0820 - 147 THR 1.16 0.258 - 148 LYS 0.970 0.122 - 149 ALA 0.938 0.106 - 150 ILE 0.906 0.0950 - 151 ALA 0.737 0.172 - 152 ASP 0.750 0.0710 - 153 ASN 0.919 0.141 - 154 VAL 0.675 0.0650 - 155 LYS 0.801 0.164 - 156 ASP 0.264 0.0890 - 157 TRP 0.405 0.101 - 158 SER 0.748 0.119 - 159 LYS 0.394 0.0960 - 160 VAL 0.739 0.0470 - 165 GLU 0.904 0.137 - 167 GLY 0.526 0.0650 - 168 GLY 0.414 0.0250 - 169 ALA 0.421 0.0380 - 170 ILE 0.307 0.0380 - 171 GLY 0.433 0.0570 - 172 THR 0.394 0.0790 - 173 GLY 0.339 0.0990 - 174 GLY 0.193 0.0430 - 175 GLY 0.414 0.0250 - 176 GLY 0.261 0.0360 - 177 THR 0.607 0.0610 - 179 GLN 0.799 0.0890 - 180 GLN 0.808 0.0740 - 181 ALA 0.933 0.119 - 182 GLN 0.995 0.104 - 183 GLU 0.859 0.0700 - 184 VAL 0.685 0.0870 - 185 HIS 0.898 0.103 - 186 GLU 0.718 0.0860 - 187 LYS 0.771 0.0850 - 188 LEU 1.02 0.174 - 189 ARG 0.794 0.0770 - 190 GLY 0.950 0.0890 - 191 TRP 0.775 0.124 - 193 LYS 0.930 0.178 - 194 SER 0.844 0.117 - 195 HIS 0.777 0.126 - 196 VAL 0.791 0.0950 - 197 SER 0.650 0.0750 - 198 ASP 0.505 0.221 - 199 ALA 0.775 0.0960 - 200 VAL 1.00 0.101 - 201 ALA 1.03 0.133 - 202 GLN 1.01 0.151 - 203 SER 0.757 0.195 - 204 THR 0.765 0.131 - 205 ARG 1.03 0.107 - 209 GLY 0.816 0.137 - 211 SER 0.612 0.158 - 212 VAL 0.673 0.0610 - 213 THR 0.793 0.0720 - 214 GLY 0.742 0.0730 - 215 GLY 0.811 0.231 - 216 ASN 0.768 0.150 - 217 CYS 0.611 0.145 - 218 LYS 0.823 0.0850 - 219 GLU 0.682 0.0690 - 220 LEU 0.934 0.0980 - 221 ALA 0.839 0.0990 - 222 SER 0.747 0.109 - 223 GLN 0.685 0.0640 - 224 HIS 0.786 0.0640 - 225 ASP 0.806 0.365 - 226 VAL 0.905 0.0890 - 227 ASP 0.794 0.0720 - 228 GLY 0.943 0.281 - 231 VAL 0.840 0.207 - 232 GLY 0.795 0.0810 - 234 ALA 0.727 0.148 - 235 SER 0.888 0.195 - 236 LEU 0.920 0.136 - 237 LYS 0.691 0.0610 - 239 GLU 0.710 0.0700 - 240 PHE 0.612 0.102 - 241 VAL 0.661 0.0800 - 242 ASP 1.30 0.203 - 243 ILE 0.679 0.127 - 244 ILE 0.812 0.102 - 245 ASN 0.742 0.0870 - 246 ALA 0.697 0.0710 - 247 LYS 0.652 0.0770 - 248 HIS 0.375 0.0390 - - stop_ - -save_ - - -save_1H15N_ssNOE_800MHz - _Saveframe_category heteronuclear_NOE - - - loop_ - _Experiment_label - - $1H-15N_ssNOE_5 - - stop_ - - loop_ - _Sample_label - - $2H,15N_sample - - stop_ - - - _Sample_conditions_label $standard_conditions - _Spectrometer_frequency_1H 800 - _Mol_system_component_name "PGG/GGG monomer 1" - _Atom_one_atom_name N - _Atom_two_atom_name H - _Heteronuclear_NOE_value_type "relative intensities" - _NOE_reference_value 1.0 - - loop_ - _Residue_seq_code - _Residue_label - _Heteronuclear_NOE_value - _Heteronuclear_NOE_value_error - - 4 ARG 0.00400 0.0410 - 5 LYS 0.687 0.0760 - 6 PHE 0.791 0.0700 - 8 VAL 1.09 0.199 - 9 GLY 1.02 0.171 - 10 GLY 1.02 0.213 - 11 ASN 0.774 0.0770 - 12 TRP 0.927 0.211 - 13 LYS 0.823 0.107 - 14 MET 0.708 0.109 - 15 ASN 0.789 0.0660 - 16 GLY 0.743 0.0510 - 17 ASP 0.589 0.0840 - 18 LYS 0.764 0.110 - 19 LYS 0.777 0.0810 - 20 SER 0.808 0.127 - 21 LEU 0.877 0.116 - 22 GLY 0.944 0.104 - 23 GLU 0.888 0.101 - 24 LEU 0.900 0.0950 - 26 HIS 0.866 0.0820 - 27 THR 0.711 0.0910 - 28 LEU 0.704 0.0930 - 29 ASN 0.896 0.102 - 30 GLY 0.791 0.0950 - 31 ALA 0.768 0.0750 - 32 LYS 0.683 0.0500 - 33 LEU 0.573 0.0390 - 34 SER 0.592 0.0660 - 35 ALA 0.669 0.0850 - 36 ASP 0.719 0.0710 - 37 THR 0.602 0.0610 - 38 GLU 0.873 0.0690 - 39 VAL 0.745 0.0530 - 40 VAL 0.871 0.197 - 42 GLY 0.846 0.165 - 43 ALA 0.800 0.119 - 46 ILE 0.487 0.0620 - 47 TYR 0.588 0.168 - 48 LEU 0.738 0.126 - 49 ASP 0.837 0.118 - 50 PHE 0.707 0.0820 - 51 ALA 1.06 0.187 - 52 ARG 0.996 0.188 - 53 GLN 0.827 0.0850 - 54 LYS 0.782 0.0930 - 55 LEU 0.741 0.109 - 56 ASP 0.903 0.0830 - 57 ALA 0.703 0.0530 - 58 LYS 0.826 0.0940 - 59 ILE 0.829 0.0720 - 60 GLY 0.864 0.0660 - 61 VAL 0.842 0.0930 - 62 ALA 0.945 0.131 - 63 ALA 0.778 0.109 - 64 GLN 0.789 0.135 - 65 ASN 0.697 0.0880 - 66 CYS 0.734 0.0990 - 67 TYR 0.954 0.152 - 71 LYS 0.720 0.0650 - 72 GLY 0.828 0.0750 - 73 ALA 0.856 0.0580 - 74 PHE 0.842 0.0860 - 75 THR 0.784 0.169 - 76 GLY 0.938 0.122 - 77 GLU 0.808 0.110 - 78 ILE 0.999 0.121 - 79 SER 0.882 0.106 - 81 ALA 0.706 0.135 - 82 MET 0.733 0.103 - 84 LYS 0.879 0.131 - 85 ASP 0.780 0.0670 - 87 GLY 0.693 0.0680 - 88 ALA 0.810 0.109 - 89 ALA 0.737 0.0960 - 90 TRP 0.920 0.141 - 94 GLY 0.942 0.182 - 95 HIS 0.800 0.107 - 97 GLU 0.943 0.136 - 98 ARG 0.812 0.155 - 100 HIS 0.777 0.119 - 101 VAL 0.739 0.158 - 102 PHE 0.813 0.198 - 103 GLY 0.832 0.0940 - 104 GLU 0.770 0.0590 - 105 SER 0.879 0.0930 - 106 ASP 0.832 0.0960 - 107 GLU 0.834 0.0840 - 108 LEU 0.897 0.112 - 109 ILE 0.948 0.148 - 110 GLY 0.793 0.0790 - 111 GLN 0.818 0.0750 - 115 HIS 0.819 0.0640 - 118 ALA 0.914 0.0600 - 119 GLU 0.685 0.0770 - 120 GLY 0.594 0.0780 - 121 LEU 0.822 0.0730 - 122 GLY 0.813 0.289 - 128 GLY 0.771 0.113 - 130 LYS 0.826 0.208 - 131 LEU 0.618 0.132 - 137 GLY 0.864 0.174 - 139 THR 0.457 0.201 - 140 GLU 0.688 0.0870 - 147 THR 0.974 0.191 - 148 LYS 0.811 0.101 - 149 ALA 0.671 0.0790 - 150 ILE 0.938 0.0990 - 151 ALA 0.644 0.186 - 152 ASP 1.01 0.112 - 153 ASN 0.975 0.130 - 154 VAL 0.678 0.0720 - 155 LYS 0.594 0.103 - 156 ASP 0.315 0.0840 - 157 TRP 0.593 0.119 - 158 SER 0.737 0.124 - 159 LYS 0.503 0.131 - 160 VAL 0.699 0.0500 - 165 GLU 1.10 0.196 - 167 GLY 0.658 0.0980 - 168 GLY 0.414 0.0230 - 169 ALA 0.416 0.0340 - 170 ILE 0.455 0.0420 - 171 GLY 0.476 0.0530 - 172 THR 0.440 0.0600 - 173 GLY 0.386 0.0720 - 174 GLY 0.420 0.0380 - 175 GLY 0.414 0.0230 - 176 GLY 0.478 0.0400 - 177 THR 0.557 0.0550 - 179 GLN 0.779 0.0790 - 180 GLN 0.780 0.0890 - 181 ALA 0.720 0.0940 - 182 GLN 0.913 0.0970 - 183 GLU 0.928 0.0840 - 184 VAL 0.630 0.107 - 185 HIS 0.770 0.0910 - 186 GLU 0.881 0.105 - 187 LYS 0.873 0.0960 - 188 LEU 0.975 0.183 - 189 ARG 0.720 0.0780 - 190 GLY 0.768 0.0770 - 191 TRP 0.709 0.112 - 193 LYS 0.864 0.178 - 194 SER 0.761 0.103 - 195 HIS 1.10 0.142 - 196 VAL 0.829 0.112 - 197 SER 0.798 0.102 - 198 ASP 0.721 0.190 - 199 ALA 0.635 0.0840 - 200 VAL 0.847 0.0860 - 201 ALA 0.738 0.114 - 202 GLN 0.810 0.109 - 203 SER 0.936 0.233 - 204 THR 0.673 0.120 - 205 ARG 0.866 0.101 - 209 GLY 0.904 0.191 - 211 SER 0.558 0.127 - 212 VAL 0.685 0.0740 - 213 THR 0.794 0.0750 - 214 GLY 0.803 0.0900 - 215 GLY 0.730 0.173 - 216 ASN 0.652 0.128 - 217 CYS 0.618 0.145 - 218 LYS 0.877 0.0950 - 219 GLU 0.584 0.0730 - 220 LEU 0.728 0.112 - 221 ALA 0.692 0.0850 - 222 SER 0.812 0.116 - 223 GLN 0.701 0.0800 - 224 HIS 0.689 0.0680 - 226 VAL 0.805 0.0820 - 227 ASP 0.906 0.0940 - 228 GLY 0.651 0.160 - 231 VAL 0.731 0.221 - 232 GLY 0.718 0.0840 - 234 ALA 0.858 0.140 - 235 SER 0.404 0.0520 - 236 LEU 0.946 0.124 - 237 LYS 0.797 0.0810 - 239 GLU 0.649 0.0680 - 240 PHE 0.795 0.0870 - 241 VAL 0.755 0.104 - 242 ASP 1.05 0.148 - 243 ILE 0.971 0.194 - 244 ILE 0.952 0.121 - 245 ASN 0.656 0.0770 - 246 ALA 0.717 0.0790 - 247 LYS 0.624 0.0650 - 248 HIS 0.477 0.0430 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr15094.str.corr b/train_model/shifts/bmr15094.str.corr deleted file mode 100644 index a1d12b2..0000000 --- a/train_model/shifts/bmr15094.str.corr +++ /dev/null @@ -1,1271 +0,0 @@ -data_15094 - -#Corrected using PDB structure: 1NAQF -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 16 C CB 30.14 35.86 -# 39 C CB 29.69 35.69 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -# 86 Y H 10.80 7.80 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A 0.06 0.00 -0.02 -0.09 -0.02 -# -#bmr15094.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr15094.str file): -#HA CA CB CO N HN -#N/A +0.03 +0.03 -0.02 -0.09 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A +/-0.14 +/-0.17 +/-0.14 +/-0.39 +/-0.07 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A 0.971 0.994 0.857 0.807 0.609 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A 0.703 0.855 0.737 1.950 0.326 -# - - - -save_entry_information - _Saveframe_category entry_information - - _Entry_title "1H, 13C, and 15N Chemical Shift Assignments for CutA1 from E. coli" - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Bertini Ivano . . - 2 Jimenez Beatriz . . - 3 Pierattelli Roberta . . - - stop_ - - _BMRB_accession_number 15094 - _BMRB_flat_file_name bmr15094.str - _Entry_type new - _Submission_date 2007-01-04 - _Accession_date 2007-01-04 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details -; -We applied a combined strategy of 1H and 13C detection experiments to assigne -the trimeric protein CutA1 from E. coli. The CutA1 family of proteins is thought -to bind divalent metal ions and are present in archaea, bacteria, plants, and -animals. Their function is still unknown. -In this work we demonstrate that the unique information available from 13C -direct detection experiments makes it possible to assign the NMR resonances of -this 37 KDa protein without the need of deuteration. -; - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - "1H chemical shifts" 228 - "13C chemical shifts" 383 - "15N chemical shifts" 119 - - stop_ - -save_ - - -save_citation_1 - _Saveframe_category entry_citation - - _Citation_title -; -Protonless (13)C direct detection NMR: characterization of the 37 kiloDalton trimeric protein CutA1 -; - _Citation_status published - _Citation_type journal - _PubMed_ID 17847095 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Bertini Ivano . . - 2 Jimenez Beatriz . . - 3 Pierattelli Roberta . . - 4 Wedd Anthony G. . - 5 Xiao Zhiguang . . - - stop_ - - _Journal_abbreviation Proteins - _Journal_volume ? - _Journal_issue ? - _Journal_CSD ? - _Page_first ? - _Page_last ? - _Year ? - - loop_ - _Keyword - - NMR - CutA1 - "13C direct Detection" - - stop_ - -save_ - - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name homo-trimer - - loop_ - _Mol_system_component_name - _Mol_label - - "CutA1, chain 1" $CutA1 - "CutA1, chain 2" $CutA1 - "CutA1, chain 3" $CutA1 - - stop_ - - _System_physical_state native - _System_oligomer_state trimer - _System_paramagnetic no - -save_ - - -save_CutA1 - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common CutA1 - _Mol_thiol_state "all free" - _Residue_count 112 - _Mol_residue_sequence -; -MLDEKSSNTASVVVLCTAPD -EATAQDLAAKVLAEKLAACA -TLIPGATSLYYWEGKLEQEY -EVQMILKTTVSHQQALLECL -KSHHPYQTPELLVLPVTHGD -TDYLSWLNASLR -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 LEU 3 ASP 4 GLU 5 LYS - 6 SER 7 SER 8 ASN 9 THR 10 ALA - 11 SER 12 VAL 13 VAL 14 VAL 15 LEU - 16 CYS 17 THR 18 ALA 19 PRO 20 ASP - 21 GLU 22 ALA 23 THR 24 ALA 25 GLN - 26 ASP 27 LEU 28 ALA 29 ALA 30 LYS - 31 VAL 32 LEU 33 ALA 34 GLU 35 LYS - 36 LEU 37 ALA 38 ALA 39 CYS 40 ALA - 41 THR 42 LEU 43 ILE 44 PRO 45 GLY - 46 ALA 47 THR 48 SER 49 LEU 50 TYR - 51 TYR 52 TRP 53 GLU 54 GLY 55 LYS - 56 LEU 57 GLU 58 GLN 59 GLU 60 TYR - 61 GLU 62 VAL 63 GLN 64 MET 65 ILE - 66 LEU 67 LYS 68 THR 69 THR 70 VAL - 71 SER 72 HIS 73 GLN 74 GLN 75 ALA - 76 LEU 77 LEU 78 GLU 79 CYS 80 LEU - 81 LYS 82 SER 83 HIS 84 HIS 85 PRO - 86 TYR 87 GLN 88 THR 89 PRO 90 GLU - 91 LEU 92 LEU 93 VAL 94 LEU 95 PRO - 96 VAL 97 THR 98 HIS 99 GLY 100 ASP - 101 THR 102 ASP 103 TYR 104 LEU 105 SER - 106 TRP 107 LEU 108 ASN 109 ALA 110 SER - 111 LEU 112 ARG - - stop_ - -save_ - - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - _Strain - - $CutA1 "E. coli" 562 Eubacteria ? Escherichia coli DH5a - - stop_ - -save_ - - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $CutA1 "recombinant technology" ? Escherichia coli BL21(DE3) pET11a - - stop_ - -save_ - - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $CutA1 3.5 mM "[U-83% 13C; U-98% 15N]" - - stop_ - -save_ - - -save_sample_2 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $CutA1 3.5 mM "[U-98% 15N]" - - stop_ - -save_ - - -save_CARA - _Saveframe_category software - - _Name CARA - _Version 1.5 - - loop_ - _Vendor - _Address - _Electronic_address - - "Keller and Wuthrich" ? ? - - stop_ - - loop_ - _Task - - "chemical shift assignment" - - stop_ - -save_ - - -save_nmr_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 500 - _Details "Cryo-probe TCI" - -save_ - - -save_nmr_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 600 - _Details "Probe TXI" - -save_ - - -save_nmr_spectrometer_3 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 700 - _Details "Probe TXI" - -save_ - - -save_nmr_spectrometer_4 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 700 - _Details "Probe TXO" - -save_ - - -save_nmr_spectrometer_5 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 800 - _Details "Cryo-Probe TXI" - -save_ - - -save_2D_1H-15N_HSQC_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "2D 1H-15N HSQC" - _Sample_label $sample_1 - -save_ - - -save_2D_1H-13C_HSQC_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "2D 1H-13C HSQC" - _Sample_label $sample_1 - -save_ - - -save_3D_HNCO_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "3D HNCO" - _Sample_label $sample_1 - -save_ - - -save_3D_HNCA_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "3D HNCA" - _Sample_label $sample_1 - -save_ - - -save_3D_CBCA(CO)NH_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "3D CBCA(CO)NH" - _Sample_label $sample_1 - -save_ - - -save_2D_1H-1H_NOESY_6 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "2D 1H-1H NOESY" - _Sample_label $sample_1 - -save_ - - -save_3D_1H-15N_NOESY_7 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "3D 1H-15N NOESY" - _Sample_label $sample_1 - -save_ - - -save_2D_CACO_8 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "2D CACO" - _Sample_label $sample_1 - -save_ - - -save_2D_CON_9 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "2D CON" - _Sample_label $sample_1 - -save_ - - -save_2D_CBCACO_10 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "2D CBCACO" - _Sample_label $sample_1 - -save_ - - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 298 0.1 K - pH 6.5 0.01 pH - pressure 1 ? atm - "ionic strength" 0.04 0.0001 M - - stop_ - -save_ - - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 "methyl protons" ppm 0.00 internal direct ? ? ? 1.000000000 - DSS C 13 "methyl protons" ppm 0.00 n/a indirect ? ? ? 0.251449530 - DSS N 15 "methyl protons" ppm 0.00 n/a indirect ? ? ? 0.101329118 - - stop_ - -save_ - - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Software_label - - $CARA - - stop_ - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name "CutA1, chain 1" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 MET HA H 4.01 0.07 1 - 2 1 MET C C 173.15 0.16 1 - 3 1 MET CA C 55.11 0.11 1 - 4 1 MET CB C 33.40 0.17 1 - 5 1 MET CG C 31.06 0.17 1 - 6 2 LEU HA H 4.32 0.07 1 - 7 2 LEU C C 176.52 0.16 1 - 8 2 LEU CA C 55.32 0.11 1 - 9 2 LEU CB C 42.24 0.17 1 - 10 2 LEU CG C 26.96 0.17 1 - 11 2 LEU CD1 C 24.74 0.17 2 - 12 2 LEU CD2 C 23.68 0.17 2 - 13 2 LEU N N 125.37 0.39 1 - 14 3 ASP H H 8.44 0.07 1 - 15 3 ASP HA H 4.57 0.07 1 - 16 3 ASP HB2 H 2.69 0.07 2 - 17 3 ASP HB3 H 2.53 0.07 2 - 18 3 ASP C C 176.29 0.16 1 - 19 3 ASP CA C 54.00 0.11 1 - 20 3 ASP CB C 41.22 0.17 1 - 21 3 ASP CG C 180.38 0.16 1 - 22 3 ASP N N 122.76 0.39 1 - 23 4 GLU H H 8.50 0.07 1 - 24 4 GLU HA H 4.20 0.07 1 - 25 4 GLU HB2 H 2.24 0.07 2 - 26 4 GLU HB3 H 2.02 0.07 2 - 27 4 GLU C C 176.93 0.16 1 - 28 4 GLU CA C 57.04 0.11 1 - 29 4 GLU CB C 30.20 0.17 1 - 30 4 GLU CG C 36.38 0.17 1 - 31 4 GLU CD C 184.01 0.16 1 - 32 4 GLU N N 122.99 0.39 1 - 33 5 LYS H H 8.39 0.07 1 - 34 5 LYS HA H 4.28 0.07 1 - 35 5 LYS HB2 H 1.82 0.07 2 - 36 5 LYS HB3 H 1.78 0.07 2 - 37 5 LYS HG2 H 1.41 0.07 2 - 38 5 LYS C C 177.10 0.16 1 - 39 5 LYS CA C 56.51 0.11 1 - 40 5 LYS CB C 32.58 0.17 1 - 41 5 LYS CG C 24.79 0.17 1 - 42 5 LYS CD C 29.11 0.17 1 - 43 5 LYS CE C 42.01 0.17 1 - 44 5 LYS N N 122.12 0.39 1 - 45 6 SER H H 8.20 0.07 1 - 46 6 SER HA H 4.42 0.07 1 - 47 6 SER HB2 H 3.87 0.07 2 - 48 6 SER HB3 H 4.42 0.07 2 - 49 6 SER C C 174.78 0.16 1 - 50 6 SER CA C 58.52 0.11 1 - 51 6 SER CB C 63.86 0.17 1 - 52 6 SER N N 116.94 0.39 1 - 53 7 SER H H 8.29 0.07 1 - 54 7 SER HA H 4.44 0.07 1 - 55 7 SER HB2 H 3.84 0.07 2 - 56 7 SER HB3 H 4.12 0.07 2 - 57 7 SER C C 174.42 0.16 1 - 58 7 SER CA C 58.46 0.11 1 - 59 7 SER CB C 63.80 0.17 1 - 60 7 SER N N 118.25 0.39 1 - 61 8 ASN H H 8.36 0.07 1 - 62 8 ASN HA H 4.61 0.07 1 - 63 8 ASN HB2 H 2.64 0.07 2 - 64 8 ASN HD21 H 6.91 0.07 2 - 65 8 ASN HD22 H 7.59 0.07 2 - 66 8 ASN C C 175.49 0.16 1 - 67 8 ASN CA C 53.50 0.11 1 - 68 8 ASN CB C 39.15 0.17 1 - 69 8 ASN CG C 176.61 0.16 1 - 70 8 ASN N N 121.49 0.39 1 - 71 8 ASN ND2 N 112.98 0.39 1 - 72 9 THR H H 8.12 0.07 1 - 73 9 THR HA H 4.26 0.07 1 - 74 9 THR HB H 4.32 0.07 1 - 75 9 THR HG2 H 1.12 0.07 1 - 76 9 THR C C 174.03 0.16 1 - 77 9 THR CA C 61.57 0.11 1 - 78 9 THR CB C 69.94 0.17 1 - 79 9 THR CG2 C 21.68 0.17 1 - 80 9 THR N N 113.86 0.39 1 - 81 10 ALA H H 8.14 0.07 1 - 82 10 ALA HA H 4.31 0.07 1 - 83 10 ALA C C 176.77 0.16 1 - 84 10 ALA CA C 52.77 0.11 1 - 85 10 ALA CB C 19.08 0.17 1 - 86 10 ALA N N 126.40 0.39 1 - 87 11 SER H H 8.87 0.07 1 - 88 11 SER HB2 H 3.68 0.07 2 - 89 11 SER HB3 H 3.72 0.07 2 - 90 11 SER C C 172.98 0.16 1 - 91 11 SER CA C 58.79 0.11 1 - 92 11 SER CB C 65.46 0.17 1 - 93 11 SER N N 117.85 0.39 1 - 94 12 VAL H H 8.42 0.07 1 - 95 12 VAL C C 174.54 0.16 1 - 96 12 VAL CA C 59.80 0.11 1 - 97 12 VAL CB C 36.12 0.17 1 - 98 12 VAL N N 113.88 0.39 1 - 99 13 VAL H H 8.77 0.07 1 - 100 13 VAL C C 174.10 0.16 1 - 101 13 VAL CA C 60.01 0.11 1 - 102 13 VAL CB C 34.70 0.17 1 - 103 13 VAL N N 117.92 0.39 1 - 104 14 VAL H H 9.24 0.07 1 - 105 14 VAL C C 175.22 0.16 1 - 106 14 VAL CA C 59.86 0.11 1 - 107 14 VAL CB C 34.55 0.17 1 - 108 14 VAL N N 125.29 0.39 1 - 109 15 LEU H H 9.16 0.07 1 - 110 15 LEU HA H 4.87 0.07 1 - 111 15 LEU C C 175.02 0.16 1 - 112 15 LEU CA C 53.33 0.11 1 - 113 15 LEU CB C 43.22 0.17 1 - 114 15 LEU N N 127.91 0.39 1 - 115 16 CYS H H 7.74 0.07 1 - 116 16 CYS C C 172.91 0.16 1 - 117 16 CYS CA C 56.37 0.11 1 - 118 16 CYS CB C 30.17 0.17 1 - 119 16 CYS N N 120.27 0.39 1 - 120 17 THR H H 7.55 0.07 1 - 121 17 THR HB H 3.95 0.07 1 - 122 17 THR C C 173.10 0.16 1 - 123 17 THR CA C 59.67 0.11 1 - 124 17 THR CB C 71.95 0.17 1 - 125 17 THR N N 117.17 0.39 1 - 126 18 ALA H H 8.61 0.07 1 - 127 18 ALA C C 175.12 0.16 1 - 128 18 ALA CA C 48.60 0.11 1 - 129 18 ALA CB C 21.78 0.17 1 - 130 18 ALA N N 122.84 0.39 1 - 131 19 PRO C C 174.94 0.16 1 - 132 19 PRO CA C 64.38 0.11 1 - 133 19 PRO CB C 32.29 0.17 1 - 134 19 PRO N N 129.80 0.39 1 - 135 20 ASP H H 6.91 0.07 1 - 136 20 ASP HA H 4.56 0.07 1 - 137 20 ASP C C 175.48 0.16 1 - 138 20 ASP CA C 52.40 0.11 1 - 139 20 ASP CB C 42.01 0.17 1 - 140 20 ASP CG C 179.65 0.16 1 - 141 20 ASP N N 109.57 0.39 1 - 142 21 GLU H H 9.28 0.07 1 - 143 21 GLU C C 177.56 0.16 1 - 144 21 GLU CA C 61.09 0.11 1 - 145 21 GLU CB C 29.95 0.17 1 - 146 21 GLU CG C 38.37 0.17 1 - 147 21 GLU CD C 183.00 0.16 1 - 148 21 GLU N N 121.63 0.39 1 - 149 22 ALA H H 8.48 0.07 1 - 150 22 ALA HB H 0.66 0.07 1 - 151 22 ALA C C 180.90 0.16 1 - 152 22 ALA CA C 55.36 0.11 1 - 153 22 ALA CB C 17.70 0.17 1 - 154 22 ALA N N 123.72 0.39 1 - 155 23 THR H H 8.74 0.07 1 - 156 23 THR HA H 3.82 0.07 1 - 157 23 THR HB H 3.73 0.07 1 - 158 23 THR C C 176.19 0.16 1 - 159 23 THR CA C 66.46 0.11 1 - 160 23 THR CB C 67.80 0.17 1 - 161 23 THR N N 116.59 0.39 1 - 162 24 ALA H H 8.02 0.07 1 - 163 24 ALA HA H 3.79 0.07 1 - 164 24 ALA C C 178.59 0.16 1 - 165 24 ALA CA C 55.52 0.11 1 - 166 24 ALA CB C 19.38 0.17 1 - 167 24 ALA N N 123.92 0.39 1 - 168 25 GLN H H 8.49 0.07 1 - 169 25 GLN HA H 3.58 0.07 1 - 170 25 GLN HE21 H 6.64 0.07 2 - 171 25 GLN HE22 H 7.35 0.07 2 - 172 25 GLN C C 177.74 0.16 1 - 173 25 GLN CA C 59.77 0.11 1 - 174 25 GLN CB C 27.46 0.17 1 - 175 25 GLN CG C 34.21 0.17 1 - 176 25 GLN CD C 179.22 0.16 1 - 177 25 GLN N N 116.88 0.39 1 - 178 25 GLN NE2 N 110.32 0.39 1 - 179 26 ASP H H 7.88 0.07 1 - 180 26 ASP C C 178.89 0.16 1 - 181 26 ASP CA C 57.53 0.11 1 - 182 26 ASP CB C 41.48 0.17 1 - 183 26 ASP CG C 179.25 0.16 1 - 184 26 ASP N N 121.32 0.39 1 - 185 27 LEU H H 8.43 0.07 1 - 186 27 LEU C C 178.65 0.16 1 - 187 27 LEU CA C 57.72 0.11 1 - 188 27 LEU CB C 42.59 0.17 1 - 189 27 LEU N N 119.78 0.39 1 - 190 28 ALA H H 8.09 0.07 1 - 191 28 ALA C C 177.96 0.16 1 - 192 28 ALA CA C 54.60 0.11 1 - 193 28 ALA CB C 18.86 0.17 1 - 194 28 ALA N N 118.93 0.39 1 - 195 29 ALA H H 8.65 0.07 1 - 196 29 ALA C C 180.74 0.16 1 - 197 29 ALA CA C 55.63 0.11 1 - 198 29 ALA CB C 17.82 0.17 1 - 199 29 ALA N N 119.13 0.39 1 - 200 30 LYS H H 7.76 0.07 1 - 201 30 LYS HA H 4.69 0.07 1 - 202 30 LYS C C 178.71 0.16 1 - 203 30 LYS CA C 59.09 0.11 1 - 204 30 LYS CB C 31.83 0.17 1 - 205 30 LYS N N 118.43 0.39 1 - 206 31 VAL H H 7.60 0.07 1 - 207 31 VAL HA H 3.92 0.07 1 - 208 31 VAL C C 178.32 0.16 1 - 209 31 VAL CA C 64.73 0.11 1 - 210 31 VAL CB C 30.92 0.17 1 - 211 31 VAL N N 111.13 0.39 1 - 212 32 LEU H H 8.28 0.07 1 - 213 32 LEU HA H 5.55 0.07 1 - 214 32 LEU C C 181.08 0.16 1 - 215 32 LEU CA C 57.39 0.11 1 - 216 32 LEU CB C 41.03 0.17 1 - 217 32 LEU N N 122.99 0.39 1 - 218 33 ALA H H 8.18 0.07 1 - 219 33 ALA HA H 4.44 0.07 1 - 220 33 ALA HB H 1.34 0.07 1 - 221 33 ALA C C 180.01 0.16 1 - 222 33 ALA CA C 55.12 0.11 1 - 223 33 ALA CB C 17.81 0.17 1 - 224 33 ALA N N 125.16 0.39 1 - 225 34 GLU H H 7.31 0.07 1 - 226 34 GLU C C 174.73 0.16 1 - 227 34 GLU CA C 56.03 0.11 1 - 228 34 GLU CB C 30.18 0.17 1 - 229 34 GLU CG C 36.23 0.17 1 - 230 34 GLU CD C 183.12 0.16 1 - 231 34 GLU N N 114.68 0.39 1 - 232 35 LYS H H 7.74 0.07 1 - 233 35 LYS C C 174.71 0.16 1 - 234 35 LYS CA C 57.57 0.11 1 - 235 35 LYS CB C 28.97 0.17 1 - 236 35 LYS N N 114.56 0.39 1 - 237 36 LEU H H 7.86 0.07 1 - 238 36 LEU C C 176.30 0.16 1 - 239 36 LEU CA C 54.27 0.11 1 - 240 36 LEU CB C 44.95 0.17 1 - 241 36 LEU N N 112.96 0.39 1 - 242 37 ALA H H 7.35 0.07 1 - 243 37 ALA HA H 4.39 0.07 1 - 244 37 ALA C C 174.17 0.16 1 - 245 37 ALA CA C 49.94 0.11 1 - 246 37 ALA CB C 22.03 0.17 1 - 247 37 ALA N N 118.33 0.39 1 - 248 38 ALA H H 8.46 0.07 1 - 249 38 ALA HA H 4.15 0.07 1 - 250 38 ALA C C 175.94 0.16 1 - 251 38 ALA CA C 52.76 0.11 1 - 252 38 ALA CB C 21.80 0.17 1 - 253 38 ALA N N 122.20 0.39 1 - 254 39 CYS H H 7.26 0.07 1 - 255 39 CYS C C 172.59 0.16 1 - 256 39 CYS CA C 55.67 0.11 1 - 257 39 CYS CB C 29.72 0.17 1 - 258 39 CYS N N 109.48 0.39 1 - 259 40 ALA H H 9.14 0.07 1 - 260 40 ALA HA H 5.28 0.07 1 - 261 40 ALA C C 174.33 0.16 1 - 262 40 ALA CA C 50.55 0.11 1 - 263 40 ALA CB C 23.31 0.17 1 - 264 40 ALA N N 127.19 0.39 1 - 265 41 THR H H 9.24 0.07 1 - 266 41 THR HB H 3.86 0.07 1 - 267 41 THR C C 172.79 0.16 1 - 268 41 THR CA C 62.11 0.11 1 - 269 41 THR CB C 70.89 0.17 1 - 270 41 THR N N 121.41 0.39 1 - 271 42 LEU H H 9.78 0.07 1 - 272 42 LEU HA H 5.04 0.07 1 - 273 42 LEU C C 175.82 0.16 1 - 274 42 LEU CA C 53.22 0.11 1 - 275 42 LEU CB C 43.35 0.17 1 - 276 42 LEU N N 129.19 0.39 1 - 277 43 ILE H H 9.18 0.07 1 - 278 43 ILE C C 172.83 0.16 1 - 279 43 ILE CA C 58.50 0.11 1 - 280 43 ILE CB C 39.90 0.17 1 - 281 43 ILE N N 122.51 0.39 1 - 282 44 PRO C C 175.57 0.16 1 - 283 44 PRO CA C 62.20 0.11 1 - 284 44 PRO CB C 32.81 0.17 1 - 285 44 PRO N N 136.43 0.39 1 - 286 45 GLY H H 8.01 0.07 1 - 287 45 GLY HA2 H 3.73 0.07 2 - 288 45 GLY HA3 H 4.08 0.07 2 - 289 45 GLY C C 174.57 0.16 1 - 290 45 GLY CA C 46.05 0.11 1 - 291 45 GLY N N 103.67 0.39 1 - 292 46 ALA H H 7.75 0.07 1 - 293 46 ALA HA H 5.07 0.07 1 - 294 46 ALA C C 176.85 0.16 1 - 295 46 ALA CA C 50.76 0.11 1 - 296 46 ALA CB C 20.14 0.17 1 - 297 46 ALA N N 123.02 0.39 1 - 298 47 THR H H 8.79 0.07 1 - 299 47 THR HB H 3.81 0.07 1 - 300 47 THR C C 173.69 0.16 1 - 301 47 THR CA C 61.76 0.11 1 - 302 47 THR CB C 71.95 0.17 1 - 303 47 THR N N 116.51 0.39 1 - 304 48 SER H H 9.51 0.07 1 - 305 48 SER C C 172.89 0.16 1 - 306 48 SER CA C 56.71 0.11 1 - 307 48 SER CB C 65.16 0.17 1 - 308 48 SER N N 123.47 0.39 1 - 309 49 LEU H H 9.17 0.07 1 - 310 49 LEU C C 175.30 0.16 1 - 311 49 LEU CA C 54.44 0.11 1 - 312 49 LEU CB C 45.85 0.17 1 - 313 49 LEU N N 125.19 0.39 1 - 314 50 TYR H H 8.12 0.07 1 - 315 50 TYR C C 172.54 0.16 1 - 316 50 TYR CA C 56.61 0.11 1 - 317 50 TYR CB C 39.67 0.17 1 - 318 50 TYR N N 117.27 0.39 1 - 319 51 TYR H H 9.66 0.07 1 - 320 51 TYR C C 176.32 0.16 1 - 321 51 TYR CA C 57.83 0.11 1 - 322 51 TYR CB C 40.96 0.17 1 - 323 51 TYR N N 122.46 0.39 1 - 324 52 TRP H H 9.09 0.07 1 - 325 52 TRP HD1 H 7.28 0.07 1 - 326 52 TRP HE1 H 10.04 0.07 1 - 327 52 TRP HZ2 H 7.41 0.07 1 - 328 52 TRP HH2 H 7.12 0.07 1 - 329 52 TRP C C 175.70 0.16 1 - 330 52 TRP CA C 56.83 0.11 1 - 331 52 TRP CB C 32.29 0.17 1 - 332 52 TRP N N 124.44 0.39 1 - 333 52 TRP NE1 N 130.37 0.39 1 - 334 53 GLU H H 9.00 0.07 1 - 335 53 GLU C C 176.59 0.16 1 - 336 53 GLU CA C 56.77 0.11 1 - 337 53 GLU CB C 27.27 0.17 1 - 338 53 GLU CG C 35.65 0.17 1 - 339 53 GLU CD C 184.39 0.16 1 - 340 53 GLU N N 127.26 0.39 1 - 341 54 GLY H H 8.31 0.07 1 - 342 54 GLY HA2 H 3.57 0.07 2 - 343 54 GLY HA3 H 4.06 0.07 2 - 344 54 GLY C C 173.53 0.16 1 - 345 54 GLY CA C 45.42 0.11 1 - 346 54 GLY N N 103.41 0.39 1 - 347 55 LYS H H 7.69 0.07 1 - 348 55 LYS HA H 4.52 0.07 1 - 349 55 LYS HB2 H 1.76 0.07 2 - 350 55 LYS C C 173.91 0.16 1 - 351 55 LYS CA C 54.40 0.11 1 - 352 55 LYS CB C 35.26 0.17 1 - 353 55 LYS CG C 24.41 0.17 1 - 354 55 LYS CD C 29.12 0.17 1 - 355 55 LYS CE C 42.32 0.17 1 - 356 55 LYS N N 121.60 0.39 1 - 357 56 LEU H H 8.22 0.07 1 - 358 56 LEU HA H 4.41 0.07 1 - 359 56 LEU HB2 H 1.42 0.07 2 - 360 56 LEU C C 175.69 0.16 1 - 361 56 LEU CA C 55.06 0.11 1 - 362 56 LEU CB C 41.75 0.17 1 - 363 56 LEU N N 125.37 0.39 1 - 364 57 GLU H H 9.04 0.07 1 - 365 57 GLU C C 173.88 0.16 1 - 366 57 GLU CA C 54.54 0.11 1 - 367 57 GLU CB C 31.40 0.17 1 - 368 57 GLU CG C 34.99 0.17 1 - 369 57 GLU CD C 183.24 0.16 1 - 370 57 GLU N N 131.34 0.39 1 - 371 58 GLN H H 8.12 0.07 1 - 372 58 GLN HA H 5.35 0.07 1 - 373 58 GLN HE21 H 6.57 0.07 2 - 374 58 GLN HE22 H 7.14 0.07 2 - 375 58 GLN C C 175.10 0.16 1 - 376 58 GLN CA C 53.78 0.11 1 - 377 58 GLN CB C 31.72 0.17 1 - 378 58 GLN CG C 33.42 0.17 1 - 379 58 GLN CD C 180.15 0.16 1 - 380 58 GLN N N 118.90 0.39 1 - 381 58 GLN NE2 N 110.88 0.39 1 - 382 59 GLU H H 8.94 0.07 1 - 383 59 GLU C C 174.85 0.16 1 - 384 59 GLU CA C 54.21 0.11 1 - 385 59 GLU CB C 33.66 0.17 1 - 386 59 GLU CG C 35.39 0.17 1 - 387 59 GLU CD C 183.75 0.16 1 - 388 59 GLU N N 123.60 0.39 1 - 389 60 TYR H H 8.76 0.07 1 - 390 60 TYR C C 175.59 0.16 1 - 391 60 TYR CA C 58.37 0.11 1 - 392 60 TYR CB C 38.62 0.17 1 - 393 60 TYR N N 125.94 0.39 1 - 394 61 GLU H H 8.29 0.07 1 - 395 61 GLU HB2 H 2.65 0.07 2 - 396 61 GLU C C 173.61 0.16 1 - 397 61 GLU CA C 54.39 0.11 1 - 398 61 GLU CB C 34.52 0.17 1 - 399 61 GLU N N 121.76 0.39 1 - 400 62 VAL H H 8.76 0.07 1 - 401 62 VAL C C 176.64 0.16 1 - 402 62 VAL CA C 60.41 0.11 1 - 403 62 VAL CB C 34.50 0.17 1 - 404 62 VAL CG1 C 20.63 0.17 1 - 405 62 VAL N N 118.17 0.39 1 - 406 63 GLN H H 8.59 0.07 1 - 407 63 GLN C C 174.07 0.16 1 - 408 63 GLN CA C 55.07 0.11 1 - 409 63 GLN CB C 30.55 0.17 1 - 410 63 GLN N N 127.45 0.39 1 - 411 64 MET H H 9.35 0.07 1 - 412 64 MET C C 176.25 0.16 1 - 413 64 MET CA C 54.33 0.11 1 - 414 64 MET CB C 35.86 0.17 1 - 415 64 MET N N 126.43 0.39 1 - 416 65 ILE H H 9.22 0.07 1 - 417 65 ILE C C 176.39 0.16 1 - 418 65 ILE CA C 61.18 0.11 1 - 419 65 ILE CB C 40.20 0.17 1 - 420 65 ILE CG1 C 32.80 0.17 1 - 421 65 ILE N N 122.54 0.39 1 - 422 66 LEU H H 10.10 0.07 1 - 423 66 LEU C C 175.27 0.16 1 - 424 66 LEU CA C 54.53 0.11 1 - 425 66 LEU CB C 44.39 0.17 1 - 426 66 LEU CD1 C 26.56 0.17 2 - 427 66 LEU CD2 C 23.55 0.17 2 - 428 66 LEU N N 128.47 0.39 1 - 429 67 LYS H H 8.04 0.07 1 - 430 67 LYS C C 175.53 0.16 1 - 431 67 LYS CA C 56.39 0.11 1 - 432 67 LYS CB C 33.12 0.17 1 - 433 67 LYS N N 121.96 0.39 1 - 434 68 THR H H 8.34 0.07 1 - 435 68 THR HA H 4.50 0.07 1 - 436 68 THR C C 171.84 0.16 1 - 437 68 THR CA C 59.95 0.11 1 - 438 68 THR CB C 68.73 0.17 1 - 439 68 THR CG2 C 21.90 0.17 1 - 440 68 THR N N 119.25 0.39 1 - 441 69 THR H H 8.06 0.07 1 - 442 69 THR HB H 4.54 0.07 1 - 443 69 THR C C 177.05 0.16 1 - 444 69 THR CA C 58.90 0.11 1 - 445 69 THR CB C 72.25 0.17 1 - 446 69 THR CG2 C 21.10 0.17 1 - 447 69 THR N N 110.48 0.39 1 - 448 70 VAL H H 8.86 0.07 1 - 449 70 VAL HA H 3.62 0.07 1 - 450 70 VAL C C 178.49 0.16 1 - 451 70 VAL CA C 65.78 0.11 1 - 452 70 VAL CB C 31.83 0.17 1 - 453 70 VAL CG1 C 22.12 0.17 2 - 454 70 VAL N N 121.49 0.39 1 - 455 71 SER H H 7.98 0.07 1 - 456 71 SER HA H 4.74 0.07 1 - 457 71 SER C C 175.29 0.16 1 - 458 71 SER CA C 60.34 0.11 1 - 459 71 SER CB C 62.97 0.17 1 - 460 71 SER N N 114.07 0.39 1 - 461 72 HIS H H 7.66 0.07 1 - 462 72 HIS C C 175.61 0.16 1 - 463 72 HIS CA C 56.36 0.11 1 - 464 72 HIS CB C 31.17 0.17 1 - 465 72 HIS N N 118.22 0.39 1 - 466 73 GLN H H 7.52 0.07 1 - 467 73 GLN HE21 H 5.92 0.07 2 - 468 73 GLN HE22 H 6.89 0.07 2 - 469 73 GLN C C 175.62 0.16 1 - 470 73 GLN CA C 60.24 0.11 1 - 471 73 GLN CB C 27.31 0.17 1 - 472 73 GLN CG C 31.85 0.17 1 - 473 73 GLN CD C 177.15 0.16 1 - 474 73 GLN N N 120.10 0.39 1 - 475 73 GLN NE2 N 106.39 0.39 1 - 476 74 GLN H H 8.41 0.07 1 - 477 74 GLN HA H 4.74 0.07 1 - 478 74 GLN HE21 H 6.89 0.07 2 - 479 74 GLN HE22 H 7.91 0.07 2 - 480 74 GLN C C 177.91 0.16 1 - 481 74 GLN CA C 59.09 0.11 1 - 482 74 GLN CB C 27.64 0.17 1 - 483 74 GLN CG C 33.31 0.17 1 - 484 74 GLN CD C 180.11 0.16 1 - 485 74 GLN N N 121.74 0.39 1 - 486 74 GLN NE2 N 113.69 0.39 1 - 487 75 ALA H H 8.49 0.07 1 - 488 75 ALA HA H 4.74 0.07 1 - 489 75 ALA C C 181.44 0.16 1 - 490 75 ALA CA C 54.60 0.11 1 - 491 75 ALA CB C 18.64 0.17 1 - 492 75 ALA N N 123.19 0.39 1 - 493 76 LEU H H 8.67 0.07 1 - 494 76 LEU C C 177.83 0.16 1 - 495 76 LEU CA C 58.60 0.11 1 - 496 76 LEU CB C 39.90 0.17 1 - 497 76 LEU N N 120.10 0.39 1 - 498 77 LEU H H 8.10 0.07 1 - 499 77 LEU C C 179.15 0.16 1 - 500 77 LEU CA C 59.41 0.11 1 - 501 77 LEU CB C 40.28 0.17 1 - 502 77 LEU CD1 C 28.02 0.17 2 - 503 77 LEU CD2 C 21.86 0.17 2 - 504 77 LEU N N 120.29 0.39 1 - 505 78 GLU H H 8.20 0.07 1 - 506 78 GLU HA H 4.33 0.07 1 - 507 78 GLU C C 178.94 0.16 1 - 508 78 GLU CA C 59.30 0.11 1 - 509 78 GLU CB C 29.42 0.17 1 - 510 78 GLU CG C 36.58 0.17 1 - 511 78 GLU CD C 183.51 0.16 1 - 512 78 GLU N N 117.90 0.39 1 - 513 79 CYS H H 8.11 0.07 1 - 514 79 CYS C C 178.05 0.16 1 - 515 79 CYS CA C 62.66 0.11 1 - 516 79 CYS CB C 27.47 0.17 1 - 517 79 CYS N N 122.04 0.39 1 - 518 80 LEU H H 8.46 0.07 1 - 519 80 LEU C C 178.30 0.16 1 - 520 80 LEU CA C 58.44 0.11 1 - 521 80 LEU N N 119.34 0.39 1 - 522 81 LYS H H 8.42 0.07 1 - 523 81 LYS C C 179.02 0.16 1 - 524 81 LYS CA C 59.82 0.11 1 - 525 81 LYS CB C 33.64 0.17 1 - 526 81 LYS N N 118.11 0.39 1 - 527 82 SER H H 7.97 0.07 1 - 528 82 SER HA H 4.13 0.07 1 - 529 82 SER C C 175.37 0.16 1 - 530 82 SER CA C 60.99 0.11 1 - 531 82 SER CB C 63.20 0.17 1 - 532 82 SER N N 111.91 0.39 1 - 533 83 HIS H H 7.28 0.07 1 - 534 83 HIS HA H 3.49 0.07 1 - 535 83 HIS C C 173.61 0.16 1 - 536 83 HIS CA C 56.70 0.11 1 - 537 83 HIS CB C 30.75 0.17 1 - 538 83 HIS N N 116.63 0.39 1 - 539 84 HIS H H 7.84 0.07 1 - 540 84 HIS C C 174.66 0.16 1 - 541 84 HIS CA C 56.61 0.11 1 - 542 84 HIS CB C 31.57 0.17 1 - 543 84 HIS N N 126.18 0.39 1 - 544 85 PRO C C 178.42 0.16 1 - 545 85 PRO CA C 63.79 0.11 1 - 546 85 PRO CB C 32.04 0.17 1 - 547 85 PRO N N 136.10 0.39 1 - 548 86 TYR H H 10.82 0.07 1 - 549 86 TYR C C 176.15 0.16 1 - 550 86 TYR CA C 54.07 0.11 1 - 551 86 TYR CB C 37.08 0.17 1 - 552 86 TYR N N 124.30 0.39 1 - 553 87 GLN H H 8.30 0.07 1 - 554 87 GLN HA H 4.25 0.07 1 - 555 87 GLN HB2 H 2.34 0.07 2 - 556 87 GLN HB3 H 1.94 0.07 2 - 557 87 GLN HE21 H 6.79 0.07 2 - 558 87 GLN HE22 H 7.50 0.07 2 - 559 87 GLN C C 177.17 0.16 1 - 560 87 GLN CA C 58.25 0.11 1 - 561 87 GLN CB C 29.26 0.17 1 - 562 87 GLN CG C 33.99 0.17 1 - 563 87 GLN CD C 180.70 0.16 1 - 564 87 GLN N N 120.30 0.39 1 - 565 87 GLN NE2 N 113.53 0.39 1 - 566 88 THR H H 7.75 0.07 1 - 567 88 THR HA H 4.28 0.07 1 - 568 88 THR HB H 3.62 0.07 1 - 569 88 THR HG2 H -0.84 0.07 1 - 570 88 THR C C 171.29 0.16 1 - 571 88 THR CA C 58.05 0.11 1 - 572 88 THR CB C 68.91 0.17 1 - 573 88 THR CG2 C 21.86 0.17 1 - 574 88 THR N N 112.84 0.39 1 - 575 89 PRO HA H 3.89 0.07 1 - 576 89 PRO C C 175.31 0.16 1 - 577 89 PRO CA C 61.66 0.11 1 - 578 89 PRO CB C 30.93 0.17 1 - 579 89 PRO CG C 27.78 0.17 1 - 580 89 PRO N N 137.34 0.39 1 - 581 90 GLU H H 8.15 0.07 1 - 582 90 GLU HA H 4.58 0.07 1 - 583 90 GLU HB2 H 3.03 0.07 1 - 584 90 GLU HB3 H 2.88 0.07 1 - 585 90 GLU C C 174.84 0.16 1 - 586 90 GLU CA C 56.49 0.11 1 - 587 90 GLU N N 121.14 0.39 1 - 588 91 LEU C C 175.09 0.16 1 - 589 91 LEU CA C 53.55 0.11 1 - 590 91 LEU CB C 46.05 0.17 1 - 591 92 LEU H H 7.99 0.07 1 - 592 92 LEU HA H 4.22 0.07 1 - 593 92 LEU C C 174.15 0.16 1 - 594 92 LEU CA C 53.31 0.11 1 - 595 92 LEU CB C 47.51 0.17 1 - 596 92 LEU N N 122.08 0.39 1 - 597 93 VAL H H 8.58 0.07 1 - 598 93 VAL HA H 4.71 0.07 1 - 599 93 VAL C C 173.66 0.16 1 - 600 93 VAL CA C 61.78 0.11 1 - 601 93 VAL CB C 32.74 0.17 1 - 602 93 VAL N N 121.65 0.39 1 - 603 94 LEU H H 9.67 0.07 1 - 604 94 LEU HA H 5.40 0.07 1 - 605 94 LEU C C 174.09 0.16 1 - 606 94 LEU CA C 51.80 0.11 1 - 607 94 LEU N N 128.75 0.39 1 - 608 95 PRO C C 173.84 0.16 1 - 609 95 PRO CA C 62.47 0.11 1 - 610 95 PRO CB C 32.44 0.17 1 - 611 95 PRO N N 132.85 0.39 1 - 612 96 VAL H H 7.10 0.07 1 - 613 96 VAL C C 179.03 0.16 1 - 614 96 VAL CA C 60.63 0.11 1 - 615 96 VAL CB C 32.92 0.17 1 - 616 96 VAL CG1 C 21.49 0.17 1 - 617 96 VAL CG2 C 21.49 0.17 1 - 618 96 VAL N N 116.94 0.39 1 - 619 97 THR H H 8.98 0.07 1 - 620 97 THR C C 175.24 0.16 1 - 621 97 THR CA C 62.66 0.11 1 - 622 97 THR CB C 68.48 0.17 1 - 623 97 THR N N 119.99 0.39 1 - 624 98 HIS H H 7.84 0.07 1 - 625 98 HIS HA H 4.12 0.07 1 - 626 98 HIS C C 171.78 0.16 1 - 627 98 HIS CA C 55.72 0.11 1 - 628 98 HIS CB C 32.98 0.17 1 - 629 98 HIS N N 120.17 0.39 1 - 630 99 GLY H H 7.15 0.07 1 - 631 99 GLY HA2 H 3.75 0.07 2 - 632 99 GLY HA3 H 4.20 0.07 2 - 633 99 GLY C C 170.68 0.16 1 - 634 99 GLY CA C 44.73 0.11 1 - 635 99 GLY N N 108.18 0.39 1 - 636 100 ASP H H 7.49 0.07 1 - 637 100 ASP C C 176.51 0.16 1 - 638 100 ASP CA C 54.59 0.11 1 - 639 100 ASP CB C 46.01 0.17 1 - 640 100 ASP N N 119.63 0.39 1 - 641 101 THR H H 8.79 0.07 1 - 642 101 THR HB H 4.17 0.07 1 - 643 101 THR C C 176.42 0.16 1 - 644 101 THR CA C 66.57 0.11 1 - 645 101 THR CB C 68.70 0.17 1 - 646 101 THR CG2 C 21.97 0.17 1 - 647 101 THR N N 123.58 0.39 1 - 648 102 ASP H H 8.14 0.07 1 - 649 102 ASP C C 179.10 0.16 1 - 650 102 ASP CA C 57.65 0.11 1 - 651 102 ASP CB C 40.28 0.17 1 - 652 102 ASP CG C 179.62 0.16 1 - 653 102 ASP N N 123.43 0.39 1 - 654 103 TYR H H 8.67 0.07 1 - 655 103 TYR HA H 3.82 0.07 1 - 656 103 TYR C C 177.33 0.16 1 - 657 103 TYR CA C 63.06 0.11 1 - 658 103 TYR CB C 38.27 0.17 1 - 659 103 TYR N N 125.33 0.39 1 - 660 104 LEU H H 8.71 0.07 1 - 661 104 LEU C C 180.32 0.16 1 - 662 104 LEU CA C 58.09 0.11 1 - 663 104 LEU CB C 40.73 0.17 1 - 664 104 LEU N N 118.51 0.39 1 - 665 105 SER H H 8.35 0.07 1 - 666 105 SER C C 176.72 0.16 1 - 667 105 SER CA C 61.88 0.11 1 - 668 105 SER CB C 66.98 0.17 1 - 669 105 SER N N 116.94 0.39 1 - 670 106 TRP H H 7.95 0.07 1 - 671 106 TRP HA H 4.13 0.07 1 - 672 106 TRP HB2 H 3.40 0.07 2 - 673 106 TRP HB3 H 3.15 0.07 2 - 674 106 TRP HD1 H 7.22 0.07 1 - 675 106 TRP HE1 H 9.90 0.07 1 - 676 106 TRP HZ2 H 7.57 0.07 1 - 677 106 TRP HH2 H 6.99 0.07 1 - 678 106 TRP C C 178.26 0.16 1 - 679 106 TRP CA C 61.74 0.11 1 - 680 106 TRP CB C 27.53 0.17 1 - 681 106 TRP N N 126.21 0.39 1 - 682 106 TRP NE1 N 131.01 0.39 1 - 683 107 LEU H H 8.56 0.07 1 - 684 107 LEU HA H 4.15 0.07 1 - 685 107 LEU HB2 H 2.12 0.07 2 - 686 107 LEU HB3 H 1.83 0.07 2 - 687 107 LEU C C 178.19 0.16 1 - 688 107 LEU CA C 58.53 0.11 1 - 689 107 LEU CB C 42.24 0.17 1 - 690 107 LEU N N 123.64 0.39 1 - 691 108 ASN H H 7.55 0.07 1 - 692 108 ASN HD21 H 6.97 0.07 2 - 693 108 ASN HD22 H 7.39 0.07 2 - 694 108 ASN C C 178.09 0.16 1 - 695 108 ASN CA C 56.69 0.11 1 - 696 108 ASN CB C 39.60 0.17 1 - 697 108 ASN CG C 176.37 0.16 1 - 698 108 ASN N N 114.66 0.39 1 - 699 108 ASN ND2 N 112.72 0.39 1 - 700 109 ALA H H 8.17 0.07 1 - 701 109 ALA HA H 4.07 0.07 1 - 702 109 ALA HB H 0.85 0.07 1 - 703 109 ALA C C 179.76 0.16 1 - 704 109 ALA CA C 54.53 0.11 1 - 705 109 ALA CB C 17.97 0.17 1 - 706 109 ALA N N 122.16 0.39 1 - 707 110 SER H H 7.56 0.07 1 - 708 110 SER C C 173.68 0.16 1 - 709 110 SER CA C 60.63 0.11 1 - 710 110 SER CB C 63.12 0.17 1 - 711 110 SER N N 113.96 0.39 1 - 712 111 LEU H H 6.69 0.07 1 - 713 111 LEU HA H 4.69 0.07 1 - 714 111 LEU C C 176.29 0.16 1 - 715 111 LEU CA C 53.59 0.11 1 - 716 111 LEU CB C 42.09 0.17 1 - 717 111 LEU N N 118.99 0.39 1 - 718 112 ARG H H 7.44 0.07 1 - 719 112 ARG CA C 58.48 0.11 1 - 720 112 ARG N N 125.71 0.39 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr15130.str.corr b/train_model/shifts/bmr15130.str.corr deleted file mode 100644 index fc6fb18..0000000 --- a/train_model/shifts/bmr15130.str.corr +++ /dev/null @@ -1,562 +0,0 @@ -data_15130 - -#Corrected using PDB structure: 1HC9B -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 6 T CA 56.17 61.66 -# 20 E CA 44.95 55.19 -# 53 P CA 58.22 65.87 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.06 -0.02 N/A N/A N/A N/A -# -#bmr15130.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr15130.str file): -#HA CA CB CO N HN -#N/A -0.02 N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 +/-0.30 N/A N/A N/A N/A -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.899 0.871 N/A N/A N/A N/A -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.140 1.263 N/A N/A N/A N/A -# - - - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -CA Chemical Shift Assignments for alpha-bungarotoxin (pH6.0) -; - - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Venditti Vincenzo . . - 2 Bernini Andrea . . - 3 "De Simone" Alfonso . . - 4 Spiga Ottavia . . - 5 Prischi Filippo . . - 6 Niccolai Neri . . - - stop_ - - _BMRB_accession_number 15130 - _BMRB_flat_file_name bmr15130.str - _Entry_type new - _Submission_date 2007-02-09 - _Accession_date 2007-02-09 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - "1H chemical shifts" 78 - "13C chemical shifts" 74 - - stop_ - -save_ - - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title "MD and NMR Studies of -bungarotoxin Surface Accessibility" - _Citation_status "in preparation" - _Citation_type journal - _PubMed_ID ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Venditti Vincenzo . . - 2 Bernini Andrea . . - 3 "De Simone" Alfonso . . - 4 Spiga Ottavia . . - 5 Prischi Filippo . . - 6 Niccolai Neri . . - - stop_ - - _Journal_abbreviation ? - _Journal_name_full ? - _Journal_volume ? - _Journal_issue ? - _Journal_CSD ? - _Page_first ? - _Page_last ? - _Year ? - -save_ - - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name alpha-BTX - _Abbreviation_common alpha-BTX - - loop_ - _Mol_system_component_name - _Mol_label - - alpha-BTX $alpha-BTX - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - -save_ - - -save_alpha-BTX - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common alpha-BTX - _Mol_thiol_state "all disulfide bound" - _Residue_count 74 - _Mol_residue_sequence -; -IVCHTTATSPISAVTCPPGE -NLCYRKMWCDAFCSSRGKVV -ELGCAATCPSKKPYEEVTCC -STDKCNPHPKQRPG -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 ILE 2 VAL 3 CYS 4 HIS 5 THR - 6 THR 7 ALA 8 THR 9 SER 10 PRO - 11 ILE 12 SER 13 ALA 14 VAL 15 THR - 16 CYS 17 PRO 18 PRO 19 GLY 20 GLU - 21 ASN 22 LEU 23 CYS 24 TYR 25 ARG - 26 LYS 27 MET 28 TRP 29 CYS 30 ASP - 31 ALA 32 PHE 33 CYS 34 SER 35 SER - 36 ARG 37 GLY 38 LYS 39 VAL 40 VAL - 41 GLU 42 LEU 43 GLY 44 CYS 45 ALA - 46 ALA 47 THR 48 CYS 49 PRO 50 SER - 51 LYS 52 LYS 53 PRO 54 TYR 55 GLU - 56 GLU 57 VAL 58 THR 59 CYS 60 CYS - 61 SER 62 THR 63 ASP 64 LYS 65 CYS - 66 ASN 67 PRO 68 HIS 69 PRO 70 LYS - 71 GLN 72 ARG 73 PRO 74 GLY - - stop_ - -save_ - - -save_crosslink_bonds - _Saveframe_category crosslink_bonds - - - loop_ - _Bond_order - _Bond_type - _Atom_one_mol_system_component_name - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_atom_name - _Atom_two_mol_system_component_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_atom_name - - single disulfide alpha-BTX CYS 3 SG alpha-BTX CYS 23 SG - single disulfide alpha-BTX CYS 16 SG alpha-BTX CYS 44 SG - single disulfide alpha-BTX CYS 29 SG alpha-BTX CYS 33 SG - single disulfide alpha-BTX CYS 48 SG alpha-BTX CYS 59 SG - single disulfide alpha-BTX CYS 60 SG alpha-BTX CYS 65 SG - - stop_ - -save_ - - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $alpha-BTX ? ? ? ? Bungarus multicinctus - - stop_ - -save_ - - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $alpha-BTX "obtained from a vendor" ? ? ? ? ? - - stop_ - -save_ - - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $alpha-BTX 1.0 mM "natural abundance" - - stop_ - -save_ - - -save_SPARKY - _Saveframe_category software - - _Name SPARKY - - loop_ - _Vendor - _Address - _Electronic_address - - Goddard ? ? - - stop_ - - loop_ - _Task - - "chemical shift assignment" - - stop_ - -save_ - - -save_NMRPipe - _Saveframe_category software - - _Name NMRPipe - - loop_ - _Vendor - _Address - _Electronic_address - - "Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax" ? ? - - stop_ - - loop_ - _Task - - processing - - stop_ - -save_ - - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 600 - -save_ - - -save_2D_1H-13C_HSQC-TOCSY_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "2D 1H-13C HSQC-TOCSY" - _Sample_label $sample_1 - -save_ - - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 303 ? K - pH 6.0 ? pH - pressure 1 ? atm - - stop_ - -save_ - - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - TSP H 1 "methyl protons" ppm 0 internal direct ? ? ? 1 - TSP C 13 "methyl carbons" ppm 0 internal direct ? ? ? 1 - - stop_ - -save_ - - -save_assigned_chem_shift_list_1_1 - _Saveframe_category assigned_chemical_shifts - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name alpha-BTX - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 ILE HA H 4.20 0.02 1 - 2 1 ILE CA C 65.72 0.02 1 - 3 2 VAL HA H 5.00 0.02 1 - 4 2 VAL CA C 60.33 0.02 1 - 5 3 CYS HA H 5.07 0.02 1 - 6 3 CYS CA C 51.70 0.02 1 - 7 4 HIS HA H 5.18 0.02 1 - 8 4 HIS CA C 52.98 0.02 1 - 9 5 THR HA H 5.19 0.02 1 - 10 5 THR CA C 58.25 0.02 1 - 11 6 THR HA H 4.42 0.02 1 - 12 6 THR CA C 56.17 0.02 1 - 13 7 ALA HA H 4.34 0.02 1 - 14 7 ALA CA C 54.12 0.02 1 - 15 8 THR HA H 4.51 0.02 1 - 16 8 THR CA C 58.97 0.02 1 - 17 9 SER HA H 4.61 0.02 1 - 18 9 SER CA C 54.36 0.02 1 - 19 10 PRO HA H 4.88 0.02 1 - 20 10 PRO CA C 63.27 0.02 1 - 21 11 ILE HA H 4.16 0.02 1 - 22 11 ILE CA C 63.74 0.02 1 - 23 12 SER HA H 4.93 0.02 1 - 24 12 SER CA C 57.12 0.02 1 - 25 13 ALA HA H 5.19 0.02 1 - 26 13 ALA CA C 50.50 0.02 1 - 27 14 VAL HA H 4.68 0.02 1 - 28 14 VAL CA C 58.79 0.02 1 - 29 15 THR HA H 4.46 0.02 1 - 30 15 THR CA C 63.51 0.02 1 - 31 16 CYS HA H 4.86 0.02 1 - 32 16 CYS CA C 53.33 0.02 1 - 33 17 PRO HA H 4.73 0.02 1 - 34 17 PRO CA C 62.20 0.02 1 - 35 18 PRO HA H 4.30 0.02 1 - 36 18 PRO CA C 64.22 0.02 1 - 37 19 GLY HA2 H 3.66 0.02 2 - 38 19 GLY HA3 H 4.29 0.02 2 - 39 19 GLY CA C 44.94 0.02 1 - 40 20 GLU HA H 4.25 0.02 1 - 41 20 GLU CA C 44.95 0.02 1 - 42 21 ASN HA H 4.99 0.02 1 - 43 21 ASN CA C 53.11 0.02 1 - 44 22 LEU HA H 5.01 0.02 1 - 45 22 LEU CA C 54.73 0.02 1 - 46 23 CYS HA H 5.98 0.02 1 - 47 23 CYS CA C 51.92 0.02 1 - 48 24 TYR HA H 6.00 0.02 1 - 49 24 TYR CA C 56.01 0.02 1 - 50 25 ARG HA H 5.24 0.02 1 - 51 25 ARG CA C 54.92 0.02 1 - 52 26 LYS HA H 5.86 0.02 1 - 53 26 LYS CA C 54.68 0.02 1 - 54 27 MET HA H 6.12 0.02 1 - 55 27 MET CA C 54.45 0.02 1 - 56 28 TRP HA H 5.26 0.02 1 - 57 28 TRP CA C 57.43 0.02 1 - 58 29 CYS HA H 5.12 0.02 1 - 59 29 CYS CA C 52.44 0.02 1 - 60 30 ASP HA H 4.89 0.02 1 - 61 30 ASP CA C 52.61 0.02 1 - 62 31 ALA HA H 4.05 0.02 1 - 63 31 ALA CA C 54.45 0.02 1 - 64 32 PHE HA H 4.85 0.02 1 - 65 32 PHE CA C 57.19 0.02 1 - 66 33 CYS HA H 4.13 0.02 1 - 67 33 CYS CA C 56.20 0.02 1 - 68 34 SER HA H 4.29 0.02 1 - 69 34 SER CA C 60.98 0.02 1 - 70 35 SER HA H 4.69 0.02 1 - 71 35 SER CA C 58.98 0.02 1 - 72 36 ARG HA H 4.59 0.02 1 - 73 36 ARG CA C 56.48 0.02 1 - 74 37 GLY HA2 H 3.94 0.02 2 - 75 37 GLY HA3 H 4.36 0.02 2 - 76 37 GLY CA C 44.03 0.02 1 - 77 38 LYS HA H 4.18 0.02 1 - 78 38 LYS CA C 59.84 0.02 1 - 79 39 VAL HA H 3.59 0.02 1 - 80 39 VAL CA C 62.98 0.02 1 - 81 40 VAL HA H 4.70 0.02 1 - 82 40 VAL CA C 60.73 0.02 1 - 83 41 GLU HA H 5.02 0.02 1 - 84 41 GLU CA C 53.90 0.02 1 - 85 42 LEU HA H 5.07 0.02 1 - 86 42 LEU CA C 57.74 0.02 1 - 87 43 GLY HA2 H 4.06 0.02 2 - 88 43 GLY HA3 H 4.31 0.02 2 - 89 43 GLY CA C 46.87 0.02 1 - 90 44 CYS HA H 5.62 0.02 1 - 91 44 CYS CA C 56.24 0.02 1 - 92 45 ALA HA H 4.57 0.02 1 - 93 45 ALA CA C 52.28 0.02 1 - 94 46 ALA HA H 4.86 0.02 1 - 95 46 ALA CA C 57.27 0.02 1 - 96 47 THR HA H 4.33 0.02 1 - 97 47 THR CA C 59.56 0.02 1 - 98 48 CYS HA H 4.55 0.02 1 - 99 48 CYS CA C 53.40 0.02 1 - 100 49 PRO HA H 4.09 0.02 1 - 101 49 PRO CA C 58.11 0.02 1 - 102 50 SER HA H 4.20 0.02 1 - 103 50 SER CA C 58.22 0.02 1 - 104 51 LYS HA H 4.42 0.02 1 - 105 51 LYS CA C 55.81 0.02 1 - 106 52 LYS HA H 4.50 0.02 1 - 107 52 LYS CA C 54.58 0.02 1 - 108 53 PRO HA H 4.20 0.02 1 - 109 53 PRO CA C 58.22 0.02 1 - 110 54 TYR HA H 4.67 0.02 1 - 111 54 TYR CA C 56.66 0.02 1 - 112 55 GLU HA H 5.09 0.02 1 - 113 55 GLU CA C 55.10 0.02 1 - 114 56 GLU HA H 4.78 0.02 1 - 115 56 GLU CA C 55.38 0.02 1 - 116 57 VAL HA H 5.38 0.02 1 - 117 57 VAL CA C 61.34 0.02 1 - 118 58 THR HA H 4.77 0.02 1 - 119 58 THR CA C 61.24 0.02 1 - 120 59 CYS HA H 5.65 0.02 1 - 121 59 CYS CA C 54.66 0.02 1 - 122 60 CYS HA H 5.14 0.02 1 - 123 60 CYS CA C 54.93 0.02 1 - 124 61 SER HA H 4.96 0.02 1 - 125 61 SER CA C 58.12 0.02 1 - 126 62 THR HA H 4.77 0.02 1 - 127 62 THR CA C 60.09 0.02 1 - 128 63 ASP HA H 4.82 0.02 1 - 129 63 ASP CA C 55.86 0.02 1 - 130 64 LYS HA H 3.20 0.02 1 - 131 64 LYS CA C 58.58 0.02 1 - 132 65 CYS HA H 4.56 0.02 1 - 133 65 CYS CA C 57.38 0.02 1 - 134 66 ASN HA H 4.97 0.02 1 - 135 66 ASN CA C 52.06 0.02 1 - 136 67 PRO HA H 3.67 0.02 1 - 137 67 PRO CA C 64.52 0.02 1 - 138 68 HIS HA H 4.10 0.02 1 - 139 68 HIS CA C 56.12 0.02 1 - 140 69 PRO HA H 4.34 0.02 1 - 141 69 PRO CA C 64.49 0.02 1 - 142 70 LYS HA H 4.41 0.02 1 - 143 70 LYS CA C 56.17 0.02 1 - 144 71 GLN HA H 4.26 0.02 1 - 145 71 GLN CA C 56.02 0.02 1 - 146 72 ARG HA H 4.62 0.02 1 - 147 72 ARG CA C 54.10 0.02 1 - 148 73 PRO HA H 4.46 0.02 1 - 149 73 PRO CA C 63.51 0.02 1 - 150 74 GLY HA2 H 3.77 0.02 2 - 151 74 GLY HA3 H 3.77 0.02 2 - 152 74 GLY CA C 46.17 0.02 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr15143.str.corr b/train_model/shifts/bmr15143.str.corr deleted file mode 100644 index bd0b123..0000000 --- a/train_model/shifts/bmr15143.str.corr +++ /dev/null @@ -1,887 +0,0 @@ -data_15143 - -#Corrected using PDB structure: 1MIDA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.10 N/A N/A N/A N/A -0.02 -# -#bmr15143.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr15143.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 N/A N/A N/A N/A +/-0.06 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.848 N/A N/A N/A N/A 0.621 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.120 N/A N/A N/A N/A 0.255 -# - - - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -1H (NH, HA, HB) Chemical Shift Assignments of the Non-Specific Lipid Transfer Protein (nsLTP1) with post translational modification, isolated from Barley Seeds -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Wijesinha-Bettoni Ramani . . - 2 Gao Chunli . . - 3 Jenkins John A. . - 4 Mackie Alan R. . - 5 Wilde Peter J. . - 6 Mills "E. N" Clare . - 7 Smith Lorna J. . - - stop_ - - _BMRB_accession_number 15143 - _BMRB_flat_file_name bmr15143.str - _Entry_type new - _Submission_date 2007-02-24 - _Accession_date 2007-02-24 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - "1H chemical shifts" 279 - - stop_ - -save_ - - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Post-translational modification of barley LTP1b: the lipid adduct lies in the hydrophobic cavity and alters the protein dynamics -; - _Citation_status published - _Citation_type journal - _PubMed_ID 17854802 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Wijesinha-Bettoni Ramani . . - 2 Gao Chunli . . - 3 Jenkins John A. . - 4 Mackie Alan R. . - 5 Wilde Peter J. . - 6 Mills "E. N" Clare . - 7 Smith Lorna J. . - - stop_ - - _Journal_abbreviation "FEBS Lett." - _Journal_volume 581 - _Journal_issue 24 - _Journal_CSD ? - _Page_first 4557 - _Page_last 4561 - _Year 2007 - -save_ - - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name nsLTP1b - - loop_ - _Mol_system_component_name - _Mol_label - - "barley lipid transfer protein with post-transaltional modification" $nsLTP1b - "cis-7-heptadecenoic acid" $CHDA - - stop_ - - _System_molecular_weight 9983 - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - - loop_ - _Biological_function - - -; -may include antibiotic activity mediated through either prtoein-bound lipids or release of lipids as response to pathogens -; - - stop_ - - _Details -; -Non-specific lipid transfer protein from barley, containing post-translational -modification, consisting of a substituted form of cis-7-heptadecenoic acid. -; - -save_ - - -save_nsLTP1b - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common nsLTP1b - _Mol_thiol_state "all disulfide bound" - - loop_ - _Biological_function - - "the transfer of lipids between membranes" - "probably involved in the inhibition of bacterial and fungal pathogens" - "possible role in the formation of cutin layers" - - stop_ - - _Residue_count 91 - _Mol_residue_sequence -; -LNCGQVDSKMKPCLTYVQGG -PGPSGECCNGVRDLHNQAQS -SGDRQTVCNCLKGIARGIHN -LNLNNAASIPSKCNVNVPYT -ISPDIDCSRIY -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 LEU 2 ASN 3 CYS 4 GLY 5 GLN - 6 VAL 7 ASP 8 SER 9 LYS 10 MET - 11 LYS 12 PRO 13 CYS 14 LEU 15 THR - 16 TYR 17 VAL 18 GLN 19 GLY 20 GLY - 21 PRO 22 GLY 23 PRO 24 SER 25 GLY - 26 GLU 27 CYS 28 CYS 29 ASN 30 GLY - 31 VAL 32 ARG 33 ASP 34 LEU 35 HIS - 36 ASN 37 GLN 38 ALA 39 GLN 40 SER - 41 SER 42 GLY 43 ASP 44 ARG 45 GLN - 46 THR 47 VAL 48 CYS 49 ASN 50 CYS - 51 LEU 52 LYS 53 GLY 54 ILE 55 ALA - 56 ARG 57 GLY 58 ILE 59 HIS 60 ASN - 61 LEU 62 ASN 63 LEU 64 ASN 65 ASN - 66 ALA 67 ALA 68 SER 69 ILE 70 PRO - 71 SER 72 LYS 73 CYS 74 ASN 75 VAL - 76 ASN 77 VAL 78 PRO 79 TYR 80 THR - 81 ILE 82 SER 83 PRO 84 ASP 85 ILE - 86 ASP 87 CYS 88 SER 89 ARG 90 ILE - 91 TYR - - stop_ - -save_ - - -save_CHDA - _Saveframe_category ligand - - _Mol_type non-polymer - _Name_common "CHDA (cis-7-heptadecenoic_acid)" - _BMRB_code ? - _PDB_code CHDA - _Mol_empirical_formula "C17 H28 05" - _Molecular_mass 294.3 - _Mol_charge 0 - _Mol_paramagnetic no - _Mol_aromatic no - _Details ? - - loop_ - _Bond_order - _Bond_atom_one_atom_name - _Bond_atom_two_atom_name - _PDB_bond_atom_one_atom_name - _PDB_bond_atom_two_atom_name - - SING ? ? ? ? - - stop_ - -save_ - - -save_crosslink_bonds - _Saveframe_category crosslink_bonds - - - loop_ - _Bond_order - _Bond_type - _Atom_one_mol_system_component_name - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_atom_name - _Atom_two_mol_system_component_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_atom_name - - single "most likely an ester bond" "barley lipid transfer protein with post-transaltional modification" 7 Asp OD "cis-7-heptadecenoic acid" ? ? ? - single disulfide "barley lipid transfer protein with post-transaltional modification" 3 CYS SG "barley lipid transfer protein with post-transaltional modification" 50 CYS SG - single disulfide "barley lipid transfer protein with post-transaltional modification" 13 CYS SG "barley lipid transfer protein with post-transaltional modification" 27 CYS SG - single disulfide "barley lipid transfer protein with post-transaltional modification" 27 CYS SG "barley lipid transfer protein with post-transaltional modification" 73 CYS SG - single disulfide "barley lipid transfer protein with post-transaltional modification" 48 CYS SG "barley lipid transfer protein with post-transaltional modification" 87 CYS SG - - stop_ - - loop_ - _Deleted_atom_mol_system_component_name - _Deleted_atom_residue_seq_code - _Deleted_atom_residue_label - _Deleted_atom_name - - "barley lipid transfer protein with post-transaltional modification" 3 ? HG - "barley lipid transfer protein with post-transaltional modification" 13 ? HG - "barley lipid transfer protein with post-transaltional modification" 27 ? HG - "barley lipid transfer protein with post-transaltional modification" 28 ? HG - "barley lipid transfer protein with post-transaltional modification" 48 ? HG - "barley lipid transfer protein with post-transaltional modification" 50 ? HG - "barley lipid transfer protein with post-transaltional modification" 73 ? HG - "barley lipid transfer protein with post-transaltional modification" 87 ? HG - - stop_ - -save_ - - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $nsLTP1b barley 4513 Eukaryota Viridiplantae Hordeum vulgare - - stop_ - -save_ - - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - _Details - - $nsLTP1b "purified from the natural source" ? ? ? ? ? "purified from barley flour (cv. Optic)" - - stop_ - -save_ - - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $assembly 4 mM "natural abundance" - - stop_ - -save_ - - -save_SPARKY - _Saveframe_category software - - _Name SPARKY - _Version "Version 3.110" - - loop_ - _Vendor - _Address - _Electronic_address - - Goddard -; -T. D. Goddard and D. G. Kneller, SPARKY 3, -University of California, San Francisco -; www.cgl.ucsf.edu/home/sparky/ - - stop_ - - loop_ - _Task - - "data analysis" - - stop_ - -save_ - - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer "'Home-built'" - _Model ? - _Field_strength 600 - _Details -; -The home-built spectrometer consists of an Oxford Instruments magnet, the GE-Omega -data acquisition software and home-built probe. -; - -save_ - - -save_2D_1H-1H_TOCSY_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "2D 1H-1H TOCSY" - _Sample_label $sample_1 - -save_ - - -save_2D_1H-1H_COSY_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "2D 1H-1H COSY" - _Sample_label $sample_1 - -save_ - - -save_2D_1H-1H_NOESY_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "2D 1H-1H NOESY" - _Sample_label $sample_1 - -save_ - - -save_2D_1H-1H_TOCSY_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "2D 1H-1H TOCSY" - _Sample_label $sample_1 - -save_ - - -save_2D_1H-1H_NOESY_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "2D 1H-1H NOESY" - _Sample_label $sample_1 - -save_ - - -save_2D_1H-1H_TOCSY_6 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "2D 1H-1H TOCSY" - _Sample_label $sample_1 - -save_ - - -save_2D_1H-1H_NOESY_7 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "2D 1H-1H NOESY" - _Sample_label $sample_1 - -save_ - - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 310 1 K - pH 4.0 0.1 pH - - stop_ - -save_ - - -save_sample_conditions_2 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 299 1 K - pH 3 0.1 pH - - stop_ - -save_ - - -save_sample_conditions_3 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 298 1 K - pH 5 0.1 pH - - stop_ - -save_ - - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details -; -The chemical shift of water at 20C has previously been -determined with respect to dioxane at 3.743ppm. -; - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - H2O H 1 protons ppm 4.80 internal direct ? internal ? 1.0 - - stop_ - -save_ - - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name "barley lipid transfer protein with post-transaltional modification" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 2 ASN H H 8.14 0.03 1 - 2 2 ASN HA H 5.00 0.03 1 - 3 2 ASN HB2 H 3.21 0.03 2 - 4 2 ASN HB3 H 2.95 0.03 2 - 5 3 CYS H H 9.04 0.03 1 - 6 3 CYS HA H 4.55 0.03 1 - 7 3 CYS HB2 H 2.97 0.03 2 - 8 3 CYS HB3 H 3.25 0.03 2 - 9 4 GLY H H 8.81 0.03 1 - 10 4 GLY HA2 H 3.92 0.03 2 - 11 4 GLY HA3 H 4.03 0.03 2 - 12 5 GLN H H 8.01 0.03 1 - 13 5 GLN HA H 4.23 0.03 1 - 14 5 GLN HB2 H 2.37 0.03 2 - 15 6 VAL H H 7.61 0.03 1 - 16 6 VAL HA H 3.59 0.03 1 - 17 6 VAL HB H 2.27 0.03 1 - 18 7 ASP H H 8.53 0.03 1 - 19 7 ASP HA H 4.05 0.03 1 - 20 8 SER H H 8.29 0.03 1 - 21 9 LYS H H 7.97 0.03 1 - 22 9 LYS HA H 4.17 0.03 1 - 23 9 LYS HB2 H 1.97 0.03 2 - 24 10 MET H H 7.32 0.03 1 - 25 10 MET HA H 4.69 0.03 1 - 26 10 MET HB2 H 1.96 0.03 2 - 27 10 MET HB3 H 2.04 0.03 2 - 28 11 LYS H H 7.49 0.03 1 - 29 11 LYS HA H 4.08 0.03 1 - 30 11 LYS HB2 H 1.98 0.03 2 - 31 13 CYS H H 8.97 0.03 1 - 32 13 CYS HA H 4.84 0.03 1 - 33 13 CYS HB2 H 3.35 0.03 2 - 34 13 CYS HB3 H 3.24 0.03 2 - 35 14 LEU H H 8.41 0.03 1 - 36 14 LEU HA H 4.11 0.03 1 - 37 15 THR H H 8.40 0.03 1 - 38 15 THR HA H 4.13 0.03 1 - 39 15 THR HB H 4.29 0.03 1 - 40 15 THR HG2 H 1.43 0.03 1 - 41 16 TYR H H 7.35 0.03 1 - 42 16 TYR HA H 4.55 0.03 1 - 43 16 TYR HB2 H 3.06 0.03 2 - 44 16 TYR HB3 H 3.52 0.03 2 - 45 17 VAL H H 8.29 0.03 1 - 46 17 VAL HA H 3.84 0.03 1 - 47 17 VAL HB H 2.46 0.03 1 - 48 18 GLN H H 7.58 0.03 1 - 49 18 GLN HA H 4.75 0.03 1 - 50 18 GLN HB2 H 2.13 0.03 2 - 51 19 GLY H H 8.34 0.03 1 - 52 19 GLY HA2 H 3.72 0.03 2 - 53 19 GLY HA3 H 4.47 0.03 2 - 54 20 GLY H H 7.78 0.03 1 - 55 20 GLY HA2 H 3.46 0.03 2 - 56 20 GLY HA3 H 4.61 0.03 2 - 57 22 GLY H H 8.15 0.03 1 - 58 22 GLY HA2 H 3.24 0.03 2 - 59 22 GLY HA3 H 4.13 0.03 2 - 60 24 SER H H 8.93 0.03 1 - 61 24 SER HA H 4.44 0.03 1 - 62 24 SER HB2 H 4.15 0.03 2 - 63 25 GLY H H 9.05 0.03 1 - 64 25 GLY HA2 H 3.80 0.03 2 - 65 25 GLY HA3 H 3.96 0.03 2 - 66 26 GLU H H 8.56 0.03 1 - 67 26 GLU HA H 4.16 0.03 1 - 68 26 GLU HB2 H 2.01 0.03 2 - 69 26 GLU HB3 H 2.07 0.03 2 - 70 27 CYS H H 7.99 0.03 1 - 71 27 CYS HA H 4.34 0.03 1 - 72 27 CYS HB2 H 3.32 0.03 2 - 73 27 CYS HB3 H 2.89 0.03 2 - 74 28 CYS H H 8.17 0.03 1 - 75 28 CYS HA H 4.69 0.03 1 - 76 28 CYS HB2 H 2.83 0.03 2 - 77 28 CYS HB3 H 3.03 0.03 2 - 78 29 ASN H H 8.81 0.03 1 - 79 29 ASN HA H 4.46 0.03 1 - 80 29 ASN HB2 H 2.94 0.03 2 - 81 29 ASN HB3 H 2.90 0.03 2 - 82 30 GLY H H 7.98 0.03 1 - 83 30 GLY HA2 H 3.87 0.03 2 - 84 30 GLY HA3 H 4.13 0.03 2 - 85 31 VAL H H 7.98 0.03 1 - 86 31 VAL HA H 3.75 0.03 1 - 87 31 VAL HB H 2.13 0.03 1 - 88 32 ARG H H 8.46 0.03 1 - 89 32 ARG HA H 3.86 0.03 1 - 90 33 ASP H H 8.45 0.03 1 - 91 33 ASP HA H 4.40 0.03 1 - 92 33 ASP HB2 H 3.01 0.03 2 - 93 33 ASP HB3 H 2.76 0.03 2 - 94 34 LEU H H 8.11 0.03 1 - 95 34 LEU HA H 4.01 0.03 1 - 96 34 LEU HB2 H 1.62 0.03 2 - 97 36 ASN H H 8.45 0.03 1 - 98 36 ASN HA H 4.47 0.03 1 - 99 36 ASN HB2 H 2.93 0.03 2 - 100 36 ASN HB3 H 3.05 0.03 2 - 101 37 GLN H H 8.14 0.03 1 - 102 37 GLN HA H 4.26 0.03 1 - 103 37 GLN HB2 H 2.10 0.03 2 - 104 37 GLN HB3 H 2.17 0.03 2 - 105 38 ALA H H 7.48 0.03 1 - 106 38 ALA HA H 4.52 0.03 1 - 107 38 ALA HB H 1.24 0.03 1 - 108 39 GLN H H 8.43 0.03 1 - 109 39 GLN HA H 4.33 0.03 1 - 110 39 GLN HB2 H 2.27 0.03 2 - 111 40 SER H H 8.40 0.03 1 - 112 40 SER HA H 4.74 0.03 1 - 113 41 SER H H 9.10 0.03 1 - 114 41 SER HA H 4.14 0.03 1 - 115 41 SER HB2 H 3.96 0.03 2 - 116 41 SER HB3 H 3.99 0.03 2 - 117 42 GLY H H 8.59 0.03 1 - 118 42 GLY HA2 H 3.87 0.03 2 - 119 42 GLY HA3 H 3.96 0.03 2 - 120 43 ASP H H 7.98 0.03 1 - 121 43 ASP HA H 4.55 0.03 1 - 122 43 ASP HB2 H 2.52 0.03 2 - 123 43 ASP HB3 H 2.79 0.03 2 - 124 44 ARG H H 8.34 0.03 1 - 125 44 ARG HA H 3.88 0.03 1 - 126 44 ARG HB2 H 1.80 0.03 2 - 127 44 ARG HB3 H 1.99 0.03 2 - 128 45 GLN H H 8.50 0.03 1 - 129 45 GLN HA H 3.83 0.03 1 - 130 45 GLN HB2 H 2.18 0.03 2 - 131 45 GLN HB3 H 2.13 0.03 2 - 132 46 THR H H 8.33 0.03 1 - 133 46 THR HA H 4.06 0.03 1 - 134 46 THR HB H 4.43 0.03 1 - 135 47 VAL H H 8.33 0.03 1 - 136 47 VAL HA H 3.24 0.03 1 - 137 47 VAL HB H 2.14 0.03 1 - 138 49 ASN H H 8.59 0.03 1 - 139 49 ASN HA H 4.40 0.03 1 - 140 49 ASN HB2 H 2.72 0.03 2 - 141 49 ASN HB3 H 2.87 0.03 2 - 142 50 CYS H H 8.96 0.03 1 - 143 50 CYS HA H 4.65 0.03 1 - 144 50 CYS HB2 H 3.12 0.03 2 - 145 51 LEU H H 8.76 0.03 1 - 146 51 LEU HA H 3.96 0.03 1 - 147 51 LEU HB2 H 2.23 0.03 2 - 148 52 LYS H H 8.17 0.03 1 - 149 52 LYS HA H 4.33 0.03 1 - 150 53 GLY H H 7.81 0.03 1 - 151 53 GLY HA2 H 3.83 0.03 2 - 152 53 GLY HA3 H 4.04 0.03 2 - 153 54 ILE H H 8.47 0.03 1 - 154 54 ILE HA H 3.76 0.03 1 - 155 55 ALA H H 8.53 0.03 1 - 156 55 ALA HA H 3.81 0.03 1 - 157 55 ALA HB H 1.29 0.03 1 - 158 56 ARG H H 7.59 0.03 1 - 159 56 ARG HA H 4.07 0.03 1 - 160 56 ARG HB2 H 1.96 0.03 2 - 161 57 GLY H H 7.69 0.03 1 - 162 57 GLY HA2 H 3.64 0.03 2 - 163 57 GLY HA3 H 4.28 0.03 2 - 164 58 ILE H H 7.10 0.03 1 - 165 58 ILE HA H 4.09 0.03 1 - 166 58 ILE HB H 1.86 0.03 1 - 167 59 HIS H H 8.72 0.03 1 - 168 59 HIS HA H 4.56 0.03 1 - 169 59 HIS HB2 H 3.22 0.03 2 - 170 60 ASN H H 8.75 0.03 1 - 171 60 ASN HA H 4.44 0.03 1 - 172 60 ASN HB2 H 2.81 0.03 2 - 173 60 ASN HB3 H 2.92 0.03 2 - 174 61 LEU H H 7.36 0.03 1 - 175 61 LEU HA H 3.88 0.03 1 - 176 61 LEU HB2 H 1.71 0.03 2 - 177 62 ASN H H 9.12 0.03 1 - 178 62 ASN HA H 4.77 0.03 1 - 179 62 ASN HB2 H 2.41 0.03 2 - 180 62 ASN HB3 H 2.69 0.03 2 - 181 63 LEU H H 8.54 0.03 1 - 182 63 LEU HA H 3.86 0.03 1 - 183 63 LEU HB2 H 1.61 0.03 2 - 184 64 ASN H H 8.29 0.03 1 - 185 64 ASN HA H 4.45 0.03 1 - 186 64 ASN HB2 H 2.87 0.03 2 - 187 65 ASN H H 8.51 0.03 1 - 188 65 ASN HA H 4.18 0.03 1 - 189 66 ALA H H 8.18 0.03 1 - 190 66 ALA HA H 3.89 0.03 1 - 191 66 ALA HB H 1.38 0.03 1 - 192 67 ALA H H 8.00 0.03 1 - 193 67 ALA HA H 4.34 0.03 1 - 194 67 ALA HB H 1.60 0.03 1 - 195 68 SER H H 7.79 0.03 1 - 196 68 SER HA H 4.59 0.03 1 - 197 68 SER HB2 H 4.10 0.03 2 - 198 68 SER HB3 H 4.32 0.03 2 - 199 69 ILE H H 7.32 0.03 1 - 200 69 ILE HA H 3.73 0.03 1 - 201 69 ILE HB H 2.05 0.03 1 - 202 71 SER H H 8.00 0.03 1 - 203 71 SER HA H 4.29 0.03 1 - 204 71 SER HB2 H 3.99 0.03 2 - 205 72 LYS H H 8.51 0.03 1 - 206 72 LYS HA H 4.18 0.03 1 - 207 72 LYS HB2 H 1.64 0.03 2 - 208 72 LYS HB3 H 1.85 0.03 2 - 209 73 CYS H H 8.10 0.03 1 - 210 73 CYS HA H 4.82 0.03 1 - 211 73 CYS HB2 H 3.01 0.03 2 - 212 73 CYS HB3 H 2.66 0.03 2 - 213 74 ASN H H 7.95 0.03 1 - 214 74 ASN HA H 4.35 0.03 1 - 215 74 ASN HB2 H 2.71 0.03 2 - 216 74 ASN HB3 H 3.16 0.03 2 - 217 75 VAL H H 8.40 0.03 1 - 218 75 VAL HA H 4.09 0.03 1 - 219 75 VAL HB H 1.46 0.03 1 - 220 76 ASN H H 8.38 0.03 1 - 221 76 ASN HA H 4.58 0.03 1 - 222 76 ASN HB2 H 2.58 0.03 2 - 223 76 ASN HB3 H 2.71 0.03 2 - 224 77 VAL H H 7.67 0.03 1 - 225 77 VAL HA H 4.37 0.03 1 - 226 77 VAL HB H 1.58 0.03 1 - 227 79 TYR H H 6.71 0.03 1 - 228 79 TYR HA H 4.80 0.03 1 - 229 79 TYR HB2 H 2.97 0.03 2 - 230 79 TYR HB3 H 3.02 0.03 2 - 231 80 THR H H 8.21 0.03 1 - 232 80 THR HA H 4.51 0.03 1 - 233 80 THR HB H 4.05 0.03 1 - 234 81 ILE H H 9.02 0.03 1 - 235 81 ILE HA H 3.76 0.03 1 - 236 81 ILE HB H 1.87 0.03 1 - 237 82 SER H H 7.23 0.03 1 - 238 82 SER HA H 4.63 0.03 1 - 239 82 SER HB2 H 3.67 0.03 2 - 240 82 SER HB3 H 4.09 0.03 2 - 241 84 ASP H H 8.12 0.03 1 - 242 84 ASP HA H 4.90 0.03 1 - 243 84 ASP HB2 H 2.84 0.03 2 - 244 84 ASP HB3 H 2.44 0.03 2 - 245 85 ILE H H 6.83 0.03 1 - 246 85 ILE HA H 3.91 0.03 1 - 247 85 ILE HB H 1.73 0.03 1 - 248 86 ASP H H 8.29 0.03 1 - 249 86 ASP HA H 4.85 0.03 1 - 250 86 ASP HB2 H 2.64 0.03 2 - 251 86 ASP HB3 H 2.93 0.03 2 - 252 87 CYS H H 8.57 0.03 1 - 253 87 CYS HA H 4.48 0.03 1 - 254 87 CYS HB2 H 3.11 0.03 2 - 255 87 CYS HB3 H 2.85 0.03 2 - 256 88 SER H H 8.45 0.03 1 - 257 88 SER HA H 4.23 0.03 1 - 258 88 SER HB2 H 4.00 0.03 2 - 259 89 ARG H H 7.46 0.03 1 - 260 89 ARG HA H 4.46 0.03 1 - 261 89 ARG HB2 H 2.06 0.03 2 - 262 89 ARG HB3 H 1.56 0.03 2 - 263 90 ILE H H 7.21 0.03 1 - 264 90 ILE HA H 4.13 0.03 1 - 265 90 ILE HB H 1.99 0.03 1 - 266 91 TYR H H 7.59 0.03 1 - 267 91 TYR HA H 4.48 0.03 1 - 268 91 TYR HB2 H 2.90 0.03 2 - 269 91 TYR HB3 H 3.15 0.03 2 - - stop_ - -save_ - - -save_cited_reference_within_the_entry - _Saveframe_category citation - - _Citation_title -; -Barley lipid transfer protein, LTP1, contains a new type of lipid-like post-translational modification. -; - _Citation_status published - _Citation_type journal - _PubMed_ID 11435437 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Lindorff-Larsen Kresten . . - 2 Lerche Mathilde H. . - 3 Poulsen Flemming M. . - 4 Roepstorff Peter . . - 5 Winther Jacob R. . - - stop_ - - _Journal_abbreviation "J. Biol. Chem." - _Journal_name_full ? - _Journal_volume 276 - _Journal_issue 36 - _Journal_CSD ? - _Page_first 33547 - _Page_last 33553 - _Year 2001 - - loop_ - _Keyword - - "lipid transfer protein" - "post translational modification" - NMR - "chemical shift" - - stop_ - -save_ - diff --git a/train_model/shifts/bmr15214.str.corr b/train_model/shifts/bmr15214.str.corr deleted file mode 100644 index 379e84e..0000000 --- a/train_model/shifts/bmr15214.str.corr +++ /dev/null @@ -1,539 +0,0 @@ -data_15214 - -#Corrected using PDB structure: 2CA5B -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A N/A N/A N/A -1.00 -0.10 -# -#bmr15214.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr15214.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A -1.00 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A N/A N/A N/A +/-0.68 +/-0.07 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A N/A N/A N/A 0.579 0.222 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A N/A N/A N/A 2.393 0.249 -# - - - -save_entry_information - _Saveframe_category entry_information - - _Entry_title "MxiHCdelta5 backbone assignment" - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Zhang Lingling . . - - stop_ - - _BMRB_accession_number 15214 - _BMRB_flat_file_name bmr15214.str - _Entry_type new - _Submission_date 2007-04-17 - _Accession_date 2007-04-17 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - "13C chemical shifts" 50 - "1H chemical shifts" 63 - "15N chemical shifts" 63 - - stop_ - -save_ - - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title "MxiHCdelta5 backbone assignment" - _Citation_status "in press" - _Citation_type journal - _PubMed_ID ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Zhang Lingling . . - - stop_ - - _Journal_abbreviation ? - _Journal_volume ? - _Journal_issue ? - _Journal_CSD ? - _Page_first ? - _Page_last ? - _Year ? - -save_ - - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name MxiH - - loop_ - _Mol_system_component_name - _Mol_label - - MxiH $MxiH - - stop_ - - _System_physical_state native - _System_oligomer_state monomeric - _System_paramagnetic no - -save_ - - -save_MxiH - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common MxiH - _Mol_thiol_state "not present" - _Residue_count 86 - _Mol_residue_sequence -; -MSVTVPNDDWTLSSLSETFD -DGTQTLQGELTLALDKLAKN -PSNPQLLAEYQSKLSEYTLY -RNAQSNTVKVIKDVDAAILE -HHHHHH -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 SER 3 VAL 4 THR 5 VAL - 6 PRO 7 ASN 8 ASP 9 ASP 10 TRP - 11 THR 12 LEU 13 SER 14 SER 15 LEU - 16 SER 17 GLU 18 THR 19 PHE 20 ASP - 21 ASP 22 GLY 23 THR 24 GLN 25 THR - 26 LEU 27 GLN 28 GLY 29 GLU 30 LEU - 31 THR 32 LEU 33 ALA 34 LEU 35 ASP - 36 LYS 37 LEU 38 ALA 39 LYS 40 ASN - 41 PRO 42 SER 43 ASN 44 PRO 45 GLN - 46 LEU 47 LEU 48 ALA 49 GLU 50 TYR - 51 GLN 52 SER 53 LYS 54 LEU 55 SER - 56 GLU 57 TYR 58 THR 59 LEU 60 TYR - 61 ARG 62 ASN 63 ALA 64 GLN 65 SER - 66 ASN 67 THR 68 VAL 69 LYS 70 VAL - 71 ILE 72 LYS 73 ASP 74 VAL 75 ASP - 76 ALA 77 ALA 78 ILE 79 LEU 80 GLU - 81 HIS 82 HIS 83 HIS 84 HIS 85 HIS - 86 HIS - - stop_ - -save_ - - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $MxiH "Shigella flexneri" 623 Bacteria ? Shigella flexneri - - stop_ - -save_ - - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $MxiH "recombinant technology" ? Escherichia coli ? pET22b - - stop_ - -save_ - - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Concentration_min_value - _Concentration_max_value - _Isotopic_labeling - - $MxiH 0.7 mM 0.6 0.8 "[U-13C; U-99% 15N]" - NaCl 10 mM ? ? "natural abundance" - "Na Phosphate" 10 mM ? ? "natural abundance" - - stop_ - -save_ - - -save_NMRView - _Saveframe_category software - - _Name NMRView - - loop_ - _Vendor - _Address - _Electronic_address - - "Johnson, One Moon Scientific" ? ? - - stop_ - - loop_ - _Task - - "chemical shift assignment" - - stop_ - -save_ - - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 800 - -save_ - - -save_2D_1H-15N_HSQC_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "2D 1H-15N HSQC" - _Sample_label $sample_1 - -save_ - - -save_3D_HNCA_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "3D HNCA" - _Sample_label $sample_1 - -save_ - - -save_3D_HNCACB_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "3D HNCACB" - _Sample_label $sample_1 - -save_ - - -save_3D_CBCA(CO)NH_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "3D CBCA(CO)NH" - _Sample_label $sample_1 - -save_ - - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 298 ? K - pH 6 ? pH - pressure 1 ? atm - "ionic strength" 20 ? mM - - stop_ - -save_ - - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 "methyl protons" ppm 0 external indirect ? ? ? 1.0 - DSS C 13 "methyl protons" ppm 0 external indirect ? ? ? 0.251449530 - DSS N 15 "methyl protons" ppm 0 external indirect ? ? ? 0.101329118 - - stop_ - -save_ - - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name MxiH - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 2 SER CA C 58.29 . 1 - 2 2 SER CB C 63.95 . 1 - 3 3 VAL H H 8.21 . 1 - 4 3 VAL CA C 62.08 . 1 - 5 3 VAL CB C 32.84 . 1 - 6 3 VAL N N 120.68 . 1 - 7 4 THR H H 8.30 . 1 - 8 4 THR CA C 61.93 . 1 - 10 4 THR N N 118.46 . 1 - 11 5 VAL H H 8.42 . 1 - 12 5 VAL CA C 59.62 . 1 - 14 6 PRO CA C 63.29 . 1 - 15 6 PRO CB C 32.10 . 1 - 16 7 ASN H H 8.38 . 1 - 17 7 ASN CA C 53.25 . 1 - 18 7 ASN CB C 39.00 . 1 - 19 7 ASN N N 117.77 . 1 - 20 8 ASP H H 8.24 . 1 - 21 8 ASP CA C 54.43 . 1 - 22 8 ASP CB C 41.07 . 1 - 23 8 ASP N N 119.48 . 1 - 24 9 ASP H H 8.17 . 1 - 25 9 ASP CA C 54.51 . 1 - 26 9 ASP CB C 40.87 . 1 - 27 9 ASP N N 119.08 . 1 - 28 10 TRP H H 8.09 . 1 - 29 10 TRP CA C 57.76 . 1 - 30 10 TRP CB C 29.07 . 1 - 31 10 TRP N N 120.93 . 1 - 32 11 THR H H 7.93 . 1 - 33 11 THR CA C 62.63 . 1 - 34 11 THR CB C 69.78 . 1 - 35 11 THR N N 113.94 . 1 - 36 12 LEU H H 7.95 . 1 - 37 12 LEU CA C 55.64 . 1 - 38 12 LEU CB C 42.06 . 1 - 39 12 LEU N N 122.00 . 1 - 40 13 SER H H 8.14 . 1 - 41 13 SER CA C 58.95 . 1 - 42 13 SER CB C 63.73 . 1 - 43 13 SER N N 114.94 . 1 - 44 14 SER H H 8.20 . 1 - 45 14 SER CA C 58.82 . 1 - 46 14 SER CB C 63.62 . 1 - 47 14 SER N N 116.55 . 1 - 48 15 LEU H H 8.09 . 1 - 49 15 LEU CA C 55.53 . 1 - 50 15 LEU CB C 42.15 . 1 - 51 15 LEU N N 122.30 . 1 - 52 16 SER H H 8.12 . 1 - 53 16 SER CA C 58.69 . 1 - 54 16 SER CB C 63.82 . 1 - 55 16 SER N N 114.63 . 1 - 56 17 GLU H H 8.29 . 1 - 57 17 GLU CA C 56.77 . 1 - 58 17 GLU CB C 30.36 . 1 - 59 17 GLU N N 121.43 . 1 - 60 18 THR H H 8.03 . 1 - 61 18 THR CA C 61.66 . 1 - 62 18 THR CB C 69.99 . 1 - 63 18 THR N N 113.34 . 1 - 64 19 PHE H H 8.25 . 1 - 65 19 PHE CA C 57.60 . 1 - 66 19 PHE CB C 39.80 . 1 - 67 19 PHE N N 121.62 . 1 - 68 20 ASP H H 8.29 . 1 - 69 20 ASP CA C 53.98 . 1 - 70 20 ASP CB C 41.63 . 1 - 71 20 ASP N N 121.65 . 1 - 72 21 ASP H H 8.38 . 1 - 73 21 ASP CA C 54.97 . 1 - 75 21 ASP N N 121.09 . 1 - 76 22 GLY H H 8.58 . 1 - 77 22 GLY CA C 46.20 . 1 - 78 22 GLY N N 108.35 . 1 - 79 23 THR H H 8.19 . 1 - 80 23 THR CA C 64.59 . 1 - 81 23 THR CB C 69.24 . 1 - 82 23 THR N N 114.13 . 1 - 83 24 GLN H H 8.39 . 1 - 84 24 GLN CA C 57.94 . 1 - 86 24 GLN N N 120.69 . 1 - 87 25 THR H H 8.25 . 1 - 88 25 THR CA C 64.77 . 1 - 89 25 THR N N 115.37 . 1 - 90 26 LEU H H 8.06 . 1 - 91 26 LEU CA C 57.87 . 1 - 93 26 LEU N N 112.14 . 1 - 94 27 GLN H H 8.62 . 1 - 95 27 GLN CA C 59.27 . 1 - 96 27 GLN N N 117.97 . 1 - 97 28 GLY H H 8.17 . 1 - 100 30 LEU H H 7.61 . 1 - 101 30 LEU N N 120.00 . 1 - 102 31 THR H H 8.03 . 1 - 103 31 THR N N 121.68 . 1 - 104 32 LEU H H 7.94 . 1 - 105 32 LEU N N 115.83 . 1 - 106 33 ALA H H 7.96 . 1 - 107 33 ALA N N 119.74 . 1 - 108 34 LEU H H 8.57 . 1 - 110 36 LYS H H 8.09 . 1 - 111 36 LYS N N 119.08 . 1 - 112 37 LEU H H 8.69 . 1 - 113 37 LEU N N 120.87 . 1 - 114 38 ALA H H 7.79 . 1 - 115 38 ALA N N 121.06 . 1 - 116 39 LYS H H 7.14 . 1 - 117 39 LYS N N 112.92 . 1 - 118 40 ASN H H 7.49 . 1 - 120 42 SER H H 8.28 . 1 - 121 42 SER N N 113.95 . 1 - 122 43 ASN H H 7.53 . 1 - 124 45 GLN H H 7.93 . 1 - 126 47 LEU H H 8.33 . 1 - 127 47 LEU N N 119.98 . 1 - 128 48 ALA H H 8.17 . 1 - 130 50 TYR H H 7.92 . 1 - 131 50 TYR N N 118.94 . 1 - 132 51 GLN H H 8.63 . 1 - 134 54 LEU H H 8.43 . 1 - 136 56 GLU H H 7.98 . 1 - 137 56 GLU N N 120.75 . 1 - 138 57 TYR H H 8.64 . 1 - 139 57 TYR N N 119.16 . 1 - 140 58 THR H H 8.56 . 1 - 142 60 TYR H H 7.82 . 1 - 144 60 TYR N N 119.45 . 1 - 145 61 ARG H H 8.39 . 1 - 146 61 ARG N N 124.88 . 1 - 147 62 ASN H H 8.14 . 1 - 148 62 ASN N N 116.93 . 1 - 149 63 ALA H H 7.75 . 1 - 150 63 ALA N N 121.61 . 1 - 151 64 GLN H H 7.82 . 1 - 152 64 GLN N N 116.42 . 1 - 153 65 SER H H 7.97 . 1 - 154 65 SER N N 114.13 . 1 - 155 66 ASN H H 8.21 . 1 - 156 66 ASN N N 114.85 . 1 - 157 67 THR H H 7.95 . 1 - 158 67 THR N N 113.14 . 1 - 159 68 VAL H H 8.21 . 1 - 161 70 VAL H H 8.15 . 1 - 162 70 VAL N N 121.48 . 1 - 163 71 ILE H H 8.28 . 1 - 164 71 ILE N N 124.78 . 1 - 165 72 LYS H H 8.39 . 1 - 166 72 LYS N N 124.94 . 1 - 167 73 ASP H H 8.33 . 1 - 169 75 ASP H H 8.54 . 1 - 170 75 ASP N N 118.15 . 1 - 171 76 ALA H H 8.14 . 1 - 172 76 ALA N N 123.49 . 1 - 173 77 ALA H H 8.16 . 1 - 174 77 ALA N N 120.49 . 1 - 175 78 ILE H H 7.79 . 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr15245.str.corr b/train_model/shifts/bmr15245.str.corr deleted file mode 100644 index 4fad1de..0000000 --- a/train_model/shifts/bmr15245.str.corr +++ /dev/null @@ -1,578 +0,0 @@ -data_15245 - -#Corrected using PDB structure: 1YU8X -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.03 N/A N/A N/A N/A -0.03 -# -#bmr15245.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr15245.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 N/A N/A N/A N/A +/-0.09 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.875 N/A N/A N/A N/A 0.753 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.098 N/A N/A N/A N/A 0.264 -# - - - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -NMR SOLUTION STRUCTURE OF THE VILLIN HEADPIECE MUTANT G34L -; - - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Gronwald Wolfram . . - 2 Hohm Tim . . - 3 Hoffmann Daniel . . - - stop_ - - _BMRB_accession_number 15245 - _BMRB_flat_file_name bmr15245.str - _Entry_type new - _Submission_date 2007-05-10 - _Accession_date 2007-05-10 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details -; -Residues 2 - 36 of our fragment containing the mutation G34L correspond to -residues 792 - 826 of intact chicken villin and to residues 42 - 76 of the -C-terminal 76-amino acid chicken villin headpiece domain. -Residue Met1 of our fragment is not from villin but was included to compare our -fragment with the corresponding structure 1VII.pdb where it is also included. -; - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - "1H chemical shifts" 219 - - stop_ - -save_ - - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Evolutionary Optimization of Stably Folding Peptides -; - _Citation_status "in preparation" - _Citation_type journal - _PubMed_ID ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Gronwald Wolfram . . - 2 Hohm Tim . . - 3 Hoffmann Daniel . . - - stop_ - - _Journal_abbreviation ? - _Journal_volume ? - _Journal_issue ? - _Journal_CSD ? - _Page_first ? - _Page_last ? - _Year ? - -save_ - - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name "villin_G34L monomer" - - loop_ - _Mol_system_component_name - _Mol_label - - "villin_G34L monomer" $villin_G34L - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_relation_type - _Database_entry_details - - PDB 2PPZ ? "corresponding structure" ? - - stop_ - -save_ - - -save_villin_G34L - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common villin_G34L - _Mol_thiol_state "not present" - - loop_ - _Biological_function - - "f-actin binding" - - stop_ - - _Residue_count 36 - _Mol_residue_sequence -; -MLSDEDFKAVFGMTRSAFAN -LPLWKQQNLKKEKLLF -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 LEU 3 SER 4 ASP 5 GLU - 6 ASP 7 PHE 8 LYS 9 ALA 10 VAL - 11 PHE 12 GLY 13 MET 14 THR 15 ARG - 16 SER 17 ALA 18 PHE 19 ALA 20 ASN - 21 LEU 22 PRO 23 LEU 24 TRP 25 LYS - 26 GLN 27 GLN 28 ASN 29 LEU 30 LYS - 31 LYS 32 GLU 33 LYS 34 LEU 35 LEU - 36 PHE - - stop_ - -save_ - - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - _Details - - $villin_G34L chicken 9031 Eukaryota Metazoa Gallus gallus "residues 792 - 826" - - stop_ - -save_ - - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_type - _Vector_name - - $villin_G34L "chemical synthesis" ? none none ? none none - - stop_ - -save_ - - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details "pH 5.0" - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $villin_G34L 4.3 mg "natural abundance" - H2O 90 "v/v %" "natural abundance" - D2O 10 "v/v %" "natural abundance" - DSS 0.1 mM "natural abundance" - - stop_ - -save_ - - -save_Auremol - _Saveframe_category software - - _Name Auremol - _Version 1.3 - - loop_ - _Vendor - _Address - _Electronic_address - - "Bruker Biospin" ? www.auremol.de - - stop_ - - loop_ - _Task - - "chemical shift assignment" - "data analysis" - "peak picking" - - stop_ - - _Details "spectra assignment and restraint generation" - -save_ - - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DRX - _Field_strength 500 - -save_ - - -save_2D_1H-1H_TOCSY_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "2D 1H-1H TOCSY" - _Sample_label $sample_1 - -save_ - - -save_2D_1H-1H_NOESY_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "2D 1H-1H NOESY" - _Sample_label $sample_1 - -save_ - - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 298 ? K - pH 5.0 ? pH - pressure 1 ? atm - "ionic strength" 0 ? M - - stop_ - -save_ - - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 "methyl protons" ppm 0.00 internal direct ? ? ? 1.000000000 - - stop_ - -save_ - - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name "villin_G34L monomer" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 2 LEU H H 8.85 0.05000 1 - 2 2 LEU HA H 4.67 0.05000 1 - 3 2 LEU HB2 H 1.83 0.05000 2 - 4 2 LEU HB3 H 1.83 0.05000 2 - 5 2 LEU HD1 H 0.91 0.05000 1 - 6 2 LEU HD2 H 0.91 0.05000 1 - 7 2 LEU HG H 1.69 0.05000 1 - 8 3 SER H H 9.55 0.05000 1 - 9 3 SER HA H 4.52 0.05000 1 - 10 3 SER HB2 H 4.42 0.05000 2 - 11 3 SER HB3 H 4.15 0.05000 2 - 12 4 ASP H H 9.16 0.05000 1 - 13 4 ASP HA H 4.40 0.05000 1 - 14 4 ASP HB2 H 2.73 0.05000 1 - 15 4 ASP HB3 H 2.73 0.05000 1 - 16 5 GLU H H 8.78 0.05000 1 - 17 5 GLU HA H 4.13 0.05000 1 - 18 5 GLU HB2 H 2.02 0.05000 1 - 19 5 GLU HB3 H 2.02 0.05000 1 - 20 5 GLU HG2 H 2.40 0.05000 2 - 21 5 GLU HG3 H 2.35 0.05000 2 - 22 6 ASP H H 8.04 0.05000 1 - 23 6 ASP HA H 4.52 0.05000 1 - 24 6 ASP HB2 H 2.84 0.05000 2 - 25 6 ASP HB3 H 2.65 0.05000 2 - 26 7 PHE H H 9.05 0.05000 1 - 27 7 PHE HA H 3.87 0.05000 1 - 28 7 PHE HB2 H 3.35 0.05000 2 - 29 7 PHE HB3 H 2.98 0.05000 2 - 30 7 PHE HD1 H 7.15 0.05000 1 - 31 7 PHE HD2 H 7.15 0.05000 1 - 32 7 PHE HE1 H 6.50 0.05000 1 - 33 7 PHE HE2 H 6.50 0.05000 1 - 34 8 LYS H H 7.87 0.05000 1 - 35 8 LYS HA H 4.37 0.05000 1 - 36 8 LYS HB2 H 1.90 0.05000 1 - 37 8 LYS HB3 H 1.90 0.05000 1 - 38 9 ALA H H 7.70 0.05000 1 - 39 9 ALA HA H 4.09 0.05000 1 - 40 9 ALA HB H 1.57 0.05000 1 - 41 10 VAL H H 7.92 0.05000 1 - 42 10 VAL HA H 3.55 0.05000 1 - 43 10 VAL HB H 1.50 0.05000 1 - 44 10 VAL HG1 H -0.11 0.05000 2 - 45 10 VAL HG2 H 0.81 0.05000 2 - 46 11 PHE H H 8.46 0.05000 1 - 47 11 PHE HA H 4.19 0.05000 1 - 48 11 PHE HB2 H 2.89 0.05000 2 - 49 11 PHE HB3 H 2.40 0.05000 2 - 50 11 PHE HD1 H 6.33 0.05000 1 - 51 11 PHE HD2 H 6.33 0.05000 1 - 52 11 PHE HE1 H 6.63 0.05000 1 - 53 11 PHE HE2 H 6.63 0.05000 1 - 54 11 PHE HZ H 6.79 0.05000 1 - 55 12 GLY H H 8.20 0.05000 1 - 56 12 GLY HA2 H 4.04 0.05000 2 - 57 12 GLY HA3 H 3.92 0.05000 2 - 58 13 MET H H 7.60 0.05000 1 - 59 13 MET HA H 4.82 0.05000 1 - 60 13 MET HB2 H 2.35 0.05000 2 - 61 13 MET HB3 H 2.14 0.05000 2 - 62 13 MET HG2 H 2.81 0.05000 1 - 63 13 MET HG3 H 2.81 0.05000 1 - 64 14 THR H H 8.20 0.05000 1 - 65 14 THR HA H 4.54 0.05000 1 - 66 14 THR HG2 H 1.40 0.05000 1 - 67 15 ARG H H 8.78 0.05000 1 - 68 15 ARG HA H 3.25 0.05000 1 - 69 15 ARG HB2 H 1.31 0.05000 2 - 70 15 ARG HB3 H 1.19 0.05000 2 - 71 15 ARG HD2 H 2.91 0.05000 2 - 72 15 ARG HD3 H 2.73 0.05000 2 - 73 15 ARG HE H 7.06 0.05000 1 - 74 15 ARG HG2 H 0.82 0.05000 2 - 75 15 ARG HG3 H 0.38 0.05000 2 - 76 16 SER H H 8.20 0.05000 1 - 77 16 SER HA H 4.09 0.05000 1 - 78 16 SER HB2 H 3.77 0.05000 1 - 79 16 SER HB3 H 3.77 0.05000 1 - 80 17 ALA H H 7.62 0.05000 1 - 81 17 ALA HA H 4.10 0.05000 1 - 82 17 ALA HB H 1.48 0.05000 1 - 83 18 PHE H H 8.43 0.05000 1 - 84 18 PHE HA H 4.11 0.05000 1 - 85 18 PHE HB2 H 3.16 0.05000 2 - 86 18 PHE HB3 H 3.02 0.05000 2 - 87 18 PHE HD1 H 7.07 0.05000 1 - 88 18 PHE HD2 H 7.07 0.05000 1 - 89 19 ALA H H 7.83 0.05000 1 - 90 19 ALA HA H 3.94 0.05000 1 - 91 19 ALA HB H 1.44 0.05000 1 - 92 20 ASN H H 7.16 0.05000 1 - 93 20 ASN HA H 4.67 0.05000 1 - 94 20 ASN HB2 H 2.88 0.05000 2 - 95 20 ASN HB3 H 2.65 0.05000 2 - 96 20 ASN HD21 H 6.81 0.05000 2 - 97 20 ASN HD22 H 7.47 0.05000 2 - 98 21 LEU H H 7.40 0.05000 1 - 99 21 LEU HA H 4.33 0.05000 1 - 100 21 LEU HB2 H 1.84 0.05000 2 - 101 21 LEU HB3 H 1.60 0.05000 2 - 102 21 LEU HD1 H 0.72 0.05000 2 - 103 21 LEU HD2 H 0.83 0.05000 2 - 104 21 LEU HG H 1.46 0.05000 1 - 105 22 PRO HA H 4.35 0.05000 1 - 106 23 LEU H H 8.82 0.05000 1 - 107 23 LEU HA H 3.77 0.05000 1 - 108 23 LEU HB2 H 1.71 0.05000 1 - 109 23 LEU HB3 H 1.71 0.05000 1 - 110 24 TRP H H 7.94 0.05000 1 - 111 24 TRP HA H 4.39 0.05000 1 - 112 24 TRP HB2 H 3.48 0.05000 2 - 113 24 TRP HB3 H 3.23 0.05000 2 - 114 24 TRP HD1 H 7.55 0.05000 1 - 115 24 TRP HE1 H 10.49 0.05000 1 - 116 24 TRP HE3 H 7.39 0.05000 1 - 117 24 TRP HZ3 H 7.08 0.05000 1 - 118 25 LYS H H 6.07 0.05000 1 - 119 25 LYS HA H 3.67 0.05000 1 - 120 25 LYS HB2 H 1.43 0.05000 2 - 121 25 LYS HB3 H 1.28 0.05000 2 - 122 25 LYS HD2 H 0.90 0.05000 1 - 123 25 LYS HD3 H 0.90 0.05000 1 - 124 25 LYS HG2 H 0.70 0.05000 2 - 125 25 LYS HG3 H 0.35 0.05000 2 - 126 26 GLN H H 7.61 0.05000 1 - 127 26 GLN HA H 3.45 0.05000 1 - 128 26 GLN HB2 H 1.91 0.05000 2 - 129 26 GLN HB3 H 1.80 0.05000 2 - 130 26 GLN HG2 H 2.05 0.05000 1 - 131 26 GLN HG3 H 2.05 0.05000 1 - 132 27 GLN H H 8.22 0.05000 1 - 133 27 GLN HA H 4.06 0.05000 1 - 134 27 GLN HB2 H 2.26 0.05000 2 - 135 27 GLN HB3 H 2.16 0.05000 2 - 136 27 GLN HE21 H 6.93 0.05000 2 - 137 27 GLN HE22 H 7.42 0.05000 2 - 138 27 GLN HG2 H 2.57 0.05000 2 - 139 27 GLN HG3 H 2.47 0.05000 2 - 140 28 ASN H H 7.93 0.05000 1 - 141 28 ASN HA H 4.54 0.05000 1 - 142 28 ASN HB2 H 2.99 0.05000 1 - 143 28 ASN HB3 H 2.99 0.05000 1 - 144 29 LEU H H 8.44 0.05000 1 - 145 29 LEU HA H 4.29 0.05000 1 - 146 29 LEU HB2 H 2.18 0.05000 2 - 147 29 LEU HB3 H 1.70 0.05000 2 - 148 29 LEU HD1 H 0.97 0.05000 2 - 149 29 LEU HD2 H 1.07 0.05000 2 - 150 29 LEU HG H 1.88 0.05000 1 - 151 30 LYS H H 8.29 0.05000 1 - 152 30 LYS HA H 4.07 0.05000 1 - 153 30 LYS HB2 H 1.81 0.05000 1 - 154 30 LYS HB3 H 1.81 0.05000 1 - 155 30 LYS HG2 H 1.45 0.05000 1 - 156 30 LYS HG3 H 1.45 0.05000 1 - 157 31 LYS H H 7.87 0.05000 1 - 158 31 LYS HA H 4.09 0.05000 1 - 159 31 LYS HB2 H 1.73 0.05000 2 - 160 31 LYS HB3 H 1.59 0.05000 2 - 161 31 LYS HD2 H 1.46 0.05000 1 - 162 31 LYS HD3 H 1.46 0.05000 1 - 163 32 GLU H H 8.06 0.05000 1 - 164 32 GLU HA H 4.13 0.05000 1 - 165 32 GLU HB2 H 2.24 0.05000 2 - 166 32 GLU HB3 H 2.17 0.05000 2 - 167 32 GLU HG2 H 2.46 0.05000 1 - 168 32 GLU HG3 H 2.46 0.05000 1 - 169 33 LYS H H 7.76 0.05000 1 - 170 33 LYS HA H 4.29 0.05000 1 - 171 33 LYS HB2 H 1.82 0.05000 1 - 172 33 LYS HB3 H 1.82 0.05000 1 - 173 33 LYS HD2 H 1.58 0.05000 1 - 174 33 LYS HD3 H 1.58 0.05000 1 - 175 33 LYS HG2 H 1.45 0.05000 1 - 176 33 LYS HG3 H 1.45 0.05000 1 - 177 34 LEU H H 8.05 0.05000 1 - 178 34 LEU HA H 4.27 0.05000 1 - 179 34 LEU HD1 H 0.80 0.05000 2 - 180 34 LEU HD2 H 0.91 0.05000 2 - 181 34 LEU HG H 1.49 0.05000 1 - 182 35 LEU H H 7.76 0.05000 1 - 183 35 LEU HA H 4.26 0.05000 1 - 184 35 LEU HD1 H 0.87 0.05000 1 - 185 35 LEU HD2 H 0.87 0.05000 1 - 186 36 PHE H H 7.90 0.05000 1 - 187 36 PHE HA H 4.57 0.05000 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr15248.str.corr b/train_model/shifts/bmr15248.str.corr deleted file mode 100644 index df2a077..0000000 --- a/train_model/shifts/bmr15248.str.corr +++ /dev/null @@ -1,1519 +0,0 @@ -data_15248 - -#Corrected using PDB structure: 1SUE_ -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 50 F CA 62.95 56.97 -# 52 P CA 60.08 65.30 -#101 S CA 66.76 56.53 -#106 W CA 53.92 59.77 -#132 S CA 63.33 55.56 -#167 Y CA 61.67 55.55 -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 50 F CB 31.13 40.38 -#167 Y CB 33.78 40.05 -#170 K CB 38.08 32.44 -#207 S CB 60.61 66.55 -# -#After reference correction, the following residues still -#have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -#132 S C 181.13 174.88 -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -#166 G N 104.62 115.28 -#258 G N 104.60 120.99 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -# 33 S H 11.40 8.99 -# 43 N H 6.37 8.70 -# 53 S H 10.60 7.61 -#176 A H 11.42 9.18 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A -0.23 -0.31 0.23 0.10 0.20 -# -#bmr15248.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr15248.str file): -#HA CA CB CO N HN -#N/A -0.27 -0.27 +0.23 +0.10 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A +/-0.12 +/-0.11 +/-0.13 +/-0.25 +/-0.05 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A 0.957 0.995 0.778 0.874 0.544 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A 0.956 0.785 0.935 1.823 0.396 -# - - - -save_entry_information - _Saveframe_category entry_information - - _Entry_title "Main chain NMR assignments of SBT70 in its prodomain-bound state" - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Sari Nese . . - 2 Bryan Philip . . - 3 Orban John . . - - stop_ - - _BMRB_accession_number 15248 - _BMRB_flat_file_name bmr15248.str - _Entry_type new - _Submission_date 2007-05-14 - _Accession_date 2007-05-14 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - "1H chemical shifts" 215 - "15N chemical shifts" 215 - "13C chemical shifts" 673 - - stop_ - - loop_ - _Related_BMRB_accession_number - _Relationship - - 15250 "subtilisin Sbt70" - - stop_ - -save_ - - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Main chain NMR assignments of subtilisin Sbt70 in its prodomain-bound states -; - _Citation_status published - _Citation_type journal - _PubMed_ID ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Sari Nese . . - 2 Fisher Kathryn . . - 3 Bryan Philip . . - 4 Orban John . . - - stop_ - - _Journal_abbreviation "Biomol. NMR Assignments" - _Journal_volume 1 - _Journal_issue 2 - _Journal_CSD ? - _Page_first 209 - _Page_last 211 - _Year 2007 - - loop_ - _Keyword - - NMR - "chemical shift" - "backbone assignments" - - stop_ - -save_ - - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name "Subtilisin bound to prodomainR9" - - loop_ - _Mol_system_component_name - _Mol_label - - Sbt70-proR9 $Sbt70-proR9 - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - -save_ - - -save_Sbt70-proR9 - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common Sbt70-proR9 - _Mol_thiol_state "not present" - - loop_ - _Biological_function - - protease - - stop_ - - _Residue_count 341 - _Mol_residue_sequence -; -AQSVPYGVSQIKAPALHSQG -YTGSNVKVAVIDSGIDSSHP -DLNVAGGASFVPSETNPFQD -NNSHGTHVAGTVLAVAPSAS -LYAVKVLGADGSGQYSWIIN -GIEWAIANNMDVINMSLGGP -SGSAALKAAVDKAVASGVVV -VAAAGNEGTSGSSSTVGYPG -KYPSVIAVGAVDSSNQRASF -SSVGPELDVMAPGVSIVSTL -PGNKYGAKSGTAMASPHVAG -AAALILSKHPNWTNTQVRSS -LENTTTKLGDSFYYGKGLIN -VEAAAQ -; - - loop_ - _Residue_seq_code - _Residue_author_seq_code - _Residue_label - - 1 1 ALA 2 2 GLN 3 3 SER 4 4 VAL 5 5 PRO - 6 6 TYR 7 7 GLY 8 8 VAL 9 9 SER 10 10 GLN - 11 11 ILE 12 12 LYS 13 13 ALA 14 14 PRO 15 15 ALA - 16 16 LEU 17 17 HIS 18 18 SER 19 19 GLN 20 20 GLY - 21 21 TYR 22 22 THR 23 23 GLY 24 24 SER 25 25 ASN - 26 26 VAL 27 27 LYS 28 28 VAL 29 29 ALA 30 30 VAL - 31 31 ILE 32 32 ASP 33 33 SER 34 34 GLY 35 35 ILE - 36 36 ASP 37 37 SER 38 38 SER 39 39 HIS 40 40 PRO - 41 41 ASP 42 42 LEU 43 43 ASN 44 44 VAL 45 45 ALA - 46 46 GLY 47 47 GLY 48 48 ALA 49 49 SER 50 50 PHE - 51 51 VAL 52 52 PRO 53 53 SER 54 54 GLU 55 55 THR - 56 56 ASN 57 57 PRO 58 58 PHE 59 59 GLN 60 60 ASP - 61 61 ASN 62 62 ASN 63 63 SER 64 64 HIS 65 65 GLY - 66 66 THR 67 67 HIS 68 68 VAL 69 69 ALA 70 70 GLY - 71 71 THR 72 72 VAL 73 73 LEU 74 74 ALA 75 84 VAL - 76 85 ALA 77 86 PRO 78 87 SER 79 88 ALA 80 89 SER - 81 90 LEU 82 91 TYR 83 92 ALA 84 93 VAL 85 94 LYS - 86 95 VAL 87 96 LEU 88 97 GLY 89 98 ALA 90 99 ASP - 91 100 GLY 92 101 SER 93 102 GLY 94 103 GLN 95 104 TYR - 96 105 SER 97 106 TRP 98 107 ILE 99 108 ILE 100 109 ASN - 101 110 GLY 102 111 ILE 103 112 GLU 104 113 TRP 105 114 ALA - 106 115 ILE 107 116 ALA 108 117 ASN 109 118 ASN 110 119 MET - 111 120 ASP 112 121 VAL 113 122 ILE 114 123 ASN 115 124 MET - 116 125 SER 117 126 LEU 118 127 GLY 119 128 GLY 120 129 PRO - 121 130 SER 122 131 GLY 123 132 SER 124 133 ALA 125 134 ALA - 126 135 LEU 127 136 LYS 128 137 ALA 129 138 ALA 130 139 VAL - 131 140 ASP 132 141 LYS 133 142 ALA 134 143 VAL 135 144 ALA - 136 145 SER 137 146 GLY 138 147 VAL 139 148 VAL 140 149 VAL - 141 150 VAL 142 151 ALA 143 152 ALA 144 153 ALA 145 154 GLY - 146 155 ASN 147 156 GLU 148 157 GLY 149 158 THR 150 159 SER - 151 160 GLY 152 161 SER 153 162 SER 154 163 SER 155 164 THR - 156 165 VAL 157 166 GLY 158 167 TYR 159 168 PRO 160 169 GLY - 161 170 LYS 162 171 TYR 163 172 PRO 164 173 SER 165 174 VAL - 166 175 ILE 167 176 ALA 168 177 VAL 169 178 GLY 170 179 ALA - 171 180 VAL 172 181 ASP 173 182 SER 174 183 SER 175 184 ASN - 176 185 GLN 177 186 ARG 178 187 ALA 179 188 SER 180 189 PHE - 181 190 SER 182 191 SER 183 192 VAL 184 193 GLY 185 194 PRO - 186 195 GLU 187 196 LEU 188 197 ASP 189 198 VAL 190 199 MET - 191 200 ALA 192 201 PRO 193 202 GLY 194 203 VAL 195 204 SER - 196 205 ILE 197 206 VAL 198 207 SER 199 208 THR 200 209 LEU - 201 210 PRO 202 211 GLY 203 212 ASN 204 213 LYS 205 214 TYR - 206 215 GLY 207 216 ALA 208 217 LYS 209 218 SER 210 219 GLY - 211 220 THR 212 221 ALA 213 222 MET 214 223 ALA 215 224 SER - 216 225 PRO 217 226 HIS 218 227 VAL 219 228 ALA 220 229 GLY - 221 230 ALA 222 231 ALA 223 232 ALA 224 233 LEU 225 234 ILE - 226 235 LEU 227 236 SER 228 237 LYS 229 238 HIS 230 239 PRO - 231 240 ASN 232 241 TRP 233 242 THR 234 243 ASN 235 244 THR - 236 245 GLN 237 246 VAL 238 247 ARG 239 248 SER 240 249 SER - 241 250 LEU 242 251 GLU 243 252 ASN 244 253 THR 245 254 THR - 246 255 THR 247 256 LYS 248 257 LEU 249 258 GLY 250 259 ASP - 251 260 SER 252 261 PHE 253 262 TYR 254 263 TYR 255 264 GLY - 256 265 LYS 257 266 GLY 258 267 LEU 259 268 ILE 260 269 ASN - 261 270 VAL 262 271 GLU 263 272 ALA 264 273 ALA 265 274 ALA - 266 275 GLN 267 276 GLY 268 277 GLY 269 278 LYS 270 279 SER - 271 280 ASN 272 281 GLY 273 282 GLU 274 283 LYS 275 284 LYS - 276 285 TYR 277 286 ILE 278 287 VAL 279 288 GLY 280 289 PHE - 281 290 LYS 282 291 SER 283 292 GLY 284 293 ILE 285 294 LYS - 286 295 SER 287 296 CYS 288 297 ALA 289 298 LYS 290 299 LYS - 291 300 GLN 292 301 ASP 293 302 VAL 294 303 ILE 295 304 SER - 296 305 GLU 297 306 LYS 298 307 GLY 299 308 GLY 300 309 LYS - 301 310 LEU 302 311 GLN 303 312 LYS 304 313 CYS 305 314 PHE - 306 315 LYS 307 316 TYR 308 317 VAL 309 318 ASP 310 319 ALA - 311 320 ALA 312 321 SER 313 322 ALA 314 323 THR 315 324 LEU - 316 325 ASN 317 326 GLU 318 327 LYS 319 328 ALA 320 329 VAL - 321 330 GLU 322 331 GLU 323 332 LEU 324 333 LYS 325 334 LYS - 326 335 ASP 327 336 PRO 328 337 SER 329 338 VAL 330 339 ALA - 331 340 TYR 332 341 VAL 333 342 GLU 334 343 GLU 335 344 ASP - 336 345 LYS 337 346 VAL 338 347 ALA 339 348 LYS 340 349 ALA - 341 350 TYR - - stop_ - -save_ - - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $Sbt70-proR9 "Escherichia coli" 562 Bacteria ? Escherichia coli - - stop_ - -save_ - - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $Sbt70-proR9 "recombinant technology" ? Escherichia coli ? pj12 - - stop_ - -save_ - - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $Sbt70-proR9 0.7 mM "[U-95% 13C; U-95% 15N]" - H2O 90 % ? - D2O 10 % ? - D2O 0.1 M ? - - stop_ - -save_ - - -save_NMRPipe - _Saveframe_category software - - _Name NMRPipe - _Version 2.3 - - loop_ - _Vendor - _Address - _Electronic_address - - "Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax" ? ? - - stop_ - - loop_ - _Task - - processing - - stop_ - -save_ - - -save_SPARKY - _Saveframe_category software - - _Name SPARKY - _Version 3.110 - - loop_ - _Vendor - _Address - _Electronic_address - - Goddard ? ? - - stop_ - - loop_ - _Task - - "data analysis" - "chemical shift assignment" - - stop_ - -save_ - - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DRX - _Field_strength 600 - -save_ - - -save_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 600 - _Details "equipped with a cryoprobe" - -save_ - - -save_2D_1H-15N_HSQC_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "2D 1H-15N HSQC" - _Sample_label $sample_1 - -save_ - - -save_3D_HNCO_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "3D HNCO" - _Sample_label $sample_1 - -save_ - - -save_3D_CBCA(CO)NH_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "3D CBCA(CO)NH" - _Sample_label $sample_1 - -save_ - - -save_3D_HNCACB_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "3D HNCACB" - _Sample_label $sample_1 - -save_ - - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 318 ? K - pH 7.2 ? pH - pressure 1 ? atm - "ionic strength" 0.1 ? M - - stop_ - -save_ - - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 "methyl protons" ppm 0.00 internal direct ? ? ? 1.000000000 - DSS C 13 "methyl protons" ppm 0.00 n/a indirect ? ? ? 0.251449530 - DSS N 15 "methyl protons" ppm 0.00 n/a indirect ? ? ? 0.101329118 - - stop_ - -save_ - - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Software_label - - $SPARKY - - stop_ - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name Sbt70-proR9 - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 4 VAL H H 8.54 0.05 1 - 2 4 VAL N N 122.91 0.5 1 - 3 6 TYR C C 178.02 0.5 1 - 4 6 TYR CA C 61.16 0.5 1 - 5 6 TYR CB C 37.70 0.5 1 - 6 7 GLY H H 8.76 0.05 1 - 7 7 GLY C C 175.15 0.5 1 - 8 7 GLY CA C 46.63 0.5 1 - 9 7 GLY N N 110.12 0.5 1 - 10 8 VAL H H 7.09 0.05 1 - 11 8 VAL C C 178.22 0.5 1 - 12 8 VAL CA C 66.64 0.5 1 - 13 8 VAL CB C 32.07 0.5 1 - 14 8 VAL N N 119.58 0.5 1 - 15 9 SER H H 7.32 0.05 1 - 16 9 SER C C 178.91 0.5 1 - 17 9 SER CA C 61.41 0.5 1 - 18 9 SER CB C 62.59 0.5 1 - 19 9 SER N N 113.68 0.5 1 - 20 10 GLN H H 8.63 0.05 1 - 22 10 GLN CA C 59.42 0.5 1 - 23 10 GLN CB C 29.48 0.5 1 - 24 10 GLN N N 125.56 0.5 1 - 25 11 ILE H H 7.03 0.05 1 - 26 11 ILE C C 174.08 0.5 1 - 27 11 ILE CA C 61.46 0.5 1 - 28 11 ILE CB C 37.81 0.5 1 - 30 12 LYS H H 7.84 0.05 1 - 31 12 LYS C C 174.82 0.5 1 - 32 12 LYS CA C 57.86 0.5 1 - 33 12 LYS CB C 28.61 0.5 1 - 34 12 LYS N N 113.48 0.5 1 - 35 13 ALA H H 7.26 0.05 1 - 36 13 ALA CA C 55.32 0.5 1 - 37 13 ALA CB C 17.42 0.5 1 - 38 13 ALA N N 118.16 0.5 1 - 39 14 PRO C C 177.39 0.5 1 - 40 14 PRO CA C 65.90 0.5 1 - 41 14 PRO CB C 30.70 0.5 1 - 42 15 ALA H H 7.33 0.05 1 - 43 15 ALA C C 180.64 0.5 1 - 44 15 ALA CA C 54.60 0.5 1 - 45 15 ALA CB C 18.14 0.5 1 - 46 15 ALA N N 118.89 0.5 1 - 47 16 LEU H H 7.28 0.05 1 - 48 16 LEU C C 179.81 0.5 1 - 49 16 LEU CA C 56.25 0.5 1 - 50 16 LEU CB C 39.90 0.5 1 - 51 16 LEU N N 119.49 0.5 1 - 52 17 HIS H H 7.62 0.05 1 - 53 17 HIS C C 181.13 0.5 1 - 54 17 HIS CA C 57.87 0.5 1 - 56 17 HIS N N 120.84 0.5 1 - 57 18 SER H H 8.41 0.05 1 - 58 18 SER C C 175.62 0.5 1 - 59 18 SER CA C 61.28 0.5 1 - 60 18 SER CB C 62.95 0.5 1 - 61 18 SER N N 114.38 0.5 1 - 62 19 GLN H H 7.24 0.05 1 - 63 19 GLN C C 175.48 0.5 1 - 64 19 GLN CA C 55.89 0.5 1 - 65 19 GLN CB C 30.35 0.5 1 - 66 19 GLN N N 119.07 0.5 1 - 67 20 GLY H H 7.63 0.05 1 - 68 20 GLY C C 173.74 0.5 1 - 69 20 GLY CA C 44.43 0.5 1 - 70 20 GLY N N 104.85 0.5 1 - 71 21 TYR H H 7.77 0.05 1 - 72 21 TYR C C 174.56 0.5 1 - 73 21 TYR CA C 57.54 0.5 1 - 74 21 TYR CB C 37.95 0.5 1 - 75 21 TYR N N 122.05 0.5 1 - 76 22 THR H H 8.86 0.05 1 - 77 22 THR C C 175.56 0.5 1 - 78 22 THR CA C 60.20 0.5 1 - 79 22 THR CB C 69.77 0.5 1 - 80 22 THR N N 108.49 0.5 1 - 81 23 GLY H H 8.08 0.05 1 - 82 23 GLY C C 172.09 0.5 1 - 83 23 GLY CA C 45.08 0.5 1 - 84 23 GLY N N 109.94 0.5 1 - 85 24 SER H H 7.67 0.05 1 - 86 24 SER C C 174.67 0.5 1 - 87 24 SER CA C 59.96 0.5 1 - 88 24 SER CB C 62.87 0.5 1 - 89 24 SER N N 113.56 0.5 1 - 90 25 ASN H H 8.63 0.05 1 - 91 25 ASN C C 174.13 0.5 1 - 92 25 ASN CA C 54.91 0.5 1 - 93 25 ASN CB C 37.61 0.5 1 - 94 25 ASN N N 116.88 0.5 1 - 95 26 VAL H H 7.72 0.05 1 - 96 26 VAL C C 175.20 0.5 1 - 97 26 VAL CA C 62.91 0.5 1 - 98 26 VAL CB C 32.75 0.5 1 - 99 26 VAL N N 121.53 0.5 1 - 100 27 LYS H H 10.00 0.05 1 - 102 27 LYS CA C 56.38 0.5 1 - 103 27 LYS CB C 33.93 0.5 1 - 104 27 LYS N N 129.02 0.5 1 - 105 28 VAL H H 9.35 0.05 1 - 106 28 VAL C C 174.73 0.5 1 - 107 28 VAL CA C 60.23 0.5 1 - 108 28 VAL CB C 33.60 0.5 1 - 110 29 ALA H H 9.13 0.05 1 - 111 29 ALA C C 175.83 0.5 1 - 112 29 ALA CA C 50.40 0.5 1 - 113 29 ALA CB C 19.44 0.5 1 - 114 29 ALA N N 128.30 0.5 1 - 115 30 VAL H H 9.04 0.05 1 - 116 30 VAL CA C 62.79 0.5 1 - 117 30 VAL CB C 30.97 0.5 1 - 118 30 VAL N N 126.94 0.5 1 - 119 31 ILE C C 174.99 0.5 1 - 120 31 ILE CA C 62.27 0.5 1 - 122 32 ASP H H 8.85 0.05 1 - 123 32 ASP C C 176.83 0.5 1 - 124 32 ASP CA C 55.43 0.5 1 - 125 32 ASP CB C 45.64 0.5 1 - 126 32 ASP N N 131.46 0.5 1 - 127 33 SER H H 11.20 0.05 1 - 128 33 SER C C 173.09 0.5 1 - 129 33 SER CA C 59.92 0.5 1 - 130 33 SER CB C 64.27 0.5 1 - 131 33 SER N N 123.14 0.5 1 - 132 34 GLY H H 7.37 0.05 1 - 133 34 GLY C C 171.75 0.5 1 - 134 34 GLY CA C 43.90 0.5 1 - 135 34 GLY N N 108.96 0.5 1 - 136 35 ILE H H 7.28 0.05 1 - 137 35 ILE C C 174.12 0.5 1 - 138 35 ILE CA C 60.63 0.5 1 - 139 35 ILE CB C 43.11 0.5 1 - 140 35 ILE N N 111.78 0.5 1 - 141 36 ASP H H 8.11 0.05 1 - 143 36 ASP CA C 53.28 0.5 1 - 144 36 ASP CB C 40.09 0.5 1 - 145 36 ASP N N 123.30 0.5 1 - 146 37 SER H H 7.79 0.05 1 - 147 37 SER C C 174.39 0.5 1 - 148 37 SER CA C 59.31 0.5 1 - 149 37 SER CB C 63.18 0.5 1 - 151 38 SER H H 8.40 0.05 1 - 152 38 SER C C 174.79 0.5 1 - 153 38 SER CA C 59.09 0.5 1 - 154 38 SER CB C 63.79 0.5 1 - 155 38 SER N N 117.94 0.5 1 - 156 39 HIS H H 7.38 0.05 1 - 157 39 HIS CA C 56.17 0.5 1 - 158 39 HIS CB C 31.35 0.5 1 - 159 39 HIS N N 128.64 0.5 1 - 160 40 PRO C C 178.23 0.5 1 - 161 40 PRO CA C 64.34 0.5 1 - 162 40 PRO CB C 32.34 0.5 1 - 163 41 ASP H H 10.07 0.05 1 - 164 41 ASP C C 176.17 0.5 1 - 165 41 ASP CA C 54.13 0.5 1 - 166 41 ASP CB C 40.71 0.5 1 - 167 41 ASP N N 118.26 0.5 1 - 168 42 LEU H H 7.63 0.05 1 - 169 42 LEU C C 174.58 0.5 1 - 170 42 LEU CA C 53.10 0.5 1 - 171 42 LEU CB C 44.61 0.5 1 - 172 42 LEU N N 118.31 0.5 1 - 173 43 ASN H H 6.17 0.05 1 - 174 43 ASN C C 174.25 0.5 1 - 175 43 ASN CA C 52.26 0.5 1 - 177 43 ASN N N 118.03 0.5 1 - 178 44 VAL H H 8.38 0.05 1 - 179 44 VAL C C 175.03 0.5 1 - 180 44 VAL CA C 61.46 0.5 1 - 182 44 VAL N N 123.87 0.5 1 - 183 45 ALA H H 8.89 0.05 1 - 184 45 ALA C C 177.35 0.5 1 - 185 45 ALA CA C 52.75 0.5 1 - 186 45 ALA CB C 19.35 0.5 1 - 187 45 ALA N N 129.99 0.5 1 - 188 46 GLY H H 7.01 0.05 1 - 190 46 GLY CA C 45.36 0.5 1 - 191 46 GLY N N 102.99 0.5 1 - 192 47 GLY H H 9.03 0.05 1 - 193 47 GLY C C 170.31 0.5 1 - 194 47 GLY CA C 46.23 0.5 1 - 196 48 ALA H H 8.01 0.05 1 - 198 48 ALA CA C 51.69 0.5 1 - 199 48 ALA CB C 21.70 0.5 1 - 200 48 ALA N N 118.18 0.5 1 - 201 49 SER H H 8.35 0.05 1 - 202 49 SER CA C 54.58 0.5 1 - 203 49 SER CB C 64.31 0.5 1 - 205 50 PHE C C 174.97 0.5 1 - 206 50 PHE CA C 62.91 0.5 1 - 207 50 PHE CB C 31.17 0.5 1 - 208 51 VAL H H 8.30 0.05 1 - 209 51 VAL CA C 62.34 0.5 1 - 210 51 VAL CB C 35.36 0.5 1 - 211 51 VAL N N 130.77 0.5 1 - 212 52 PRO C C 179.51 0.5 1 - 213 52 PRO CA C 60.04 0.5 1 - 214 52 PRO CB C 35.97 0.5 1 - 215 53 SER H H 10.40 0.05 1 - 217 53 SER CA C 62.49 0.5 1 - 218 53 SER CB C 61.10 0.5 1 - 219 53 SER N N 115.29 0.5 1 - 220 54 GLU H H 7.11 0.05 1 - 221 54 GLU CA C 57.71 0.5 1 - 222 54 GLU CB C 28.62 0.5 1 - 224 55 THR C C 173.73 0.5 1 - 225 55 THR CA C 63.30 0.5 1 - 226 55 THR CB C 68.92 0.5 1 - 227 56 ASN H H 7.86 0.05 1 - 228 56 ASN CA C 49.10 0.5 1 - 229 56 ASN CB C 39.50 0.5 1 - 230 56 ASN N N 120.32 0.5 1 - 231 57 PRO C C 173.65 0.5 1 - 232 57 PRO CA C 63.86 0.5 1 - 233 57 PRO CB C 31.58 0.5 1 - 234 58 PHE H H 7.37 0.05 1 - 236 58 PHE CA C 54.91 0.5 1 - 238 58 PHE N N 116.99 0.5 1 - 239 59 GLN H H 6.85 0.05 1 - 244 60 ASP H H 8.90 0.05 1 - 249 61 ASN H H 8.70 0.05 1 - 252 65 GLY C C 171.81 0.5 1 - 253 65 GLY CA C 45.72 0.5 1 - 254 66 THR H H 7.94 0.05 1 - 255 66 THR C C 175.34 0.5 1 - 256 66 THR CA C 62.69 0.5 1 - 257 66 THR CB C 67.68 0.5 1 - 258 66 THR N N 115.03 0.5 1 - 259 67 HIS H H 7.70 0.05 1 - 260 67 HIS CA C 60.97 0.5 1 - 262 67 HIS N N 127.46 0.5 1 - 263 68 VAL C C 178.99 0.5 1 - 264 68 VAL CA C 65.93 0.5 1 - 265 68 VAL CB C 32.41 0.5 1 - 266 69 ALA H H 8.54 0.05 1 - 267 69 ALA C C 179.39 0.5 1 - 268 69 ALA CA C 55.38 0.5 1 - 269 69 ALA CB C 19.94 0.5 1 - 270 69 ALA N N 120.77 0.5 1 - 271 70 GLY H H 7.71 0.05 1 - 272 70 GLY C C 177.37 0.5 1 - 273 70 GLY CA C 47.25 0.5 1 - 274 70 GLY N N 102.79 0.5 1 - 275 71 THR H H 7.40 0.05 1 - 276 71 THR C C 175.74 0.5 1 - 277 71 THR CA C 66.17 0.5 1 - 278 71 THR CB C 67.36 0.5 1 - 279 71 THR N N 120.64 0.5 1 - 280 72 VAL H H 7.44 0.05 1 - 285 73 LEU H H 7.32 0.05 1 - 290 74 ALA H H 7.66 0.05 1 - 295 84 VAL H H 7.10 0.05 1 - 296 84 VAL C C 175.26 0.5 1 - 297 84 VAL CA C 65.58 0.5 1 - 298 84 VAL CB C 33.27 0.5 1 - 299 84 VAL N N 114.10 0.5 1 - 300 85 ALA H H 8.82 0.05 1 - 301 85 ALA CA C 49.16 0.5 1 - 302 85 ALA CB C 19.10 0.5 1 - 303 85 ALA N N 123.47 0.5 1 - 304 86 PRO C C 178.79 0.5 1 - 305 86 PRO CA C 65.19 0.5 1 - 306 86 PRO CB C 32.91 0.5 1 - 307 87 SER H H 8.18 0.05 1 - 308 87 SER C C 173.76 0.5 1 - 309 87 SER CA C 56.67 0.5 1 - 310 87 SER CB C 62.60 0.5 1 - 311 87 SER N N 110.44 0.5 1 - 312 88 ALA H H 7.64 0.05 1 - 313 88 ALA C C 176.79 0.5 1 - 314 88 ALA CA C 52.69 0.5 1 - 315 88 ALA CB C 18.11 0.5 1 - 316 88 ALA N N 124.61 0.5 1 - 317 89 SER H H 8.69 0.05 1 - 318 89 SER C C 172.72 0.5 1 - 319 89 SER CA C 57.69 0.5 1 - 320 89 SER CB C 64.37 0.5 1 - 321 89 SER N N 116.54 0.5 1 - 322 90 LEU H H 8.45 0.05 1 - 323 90 LEU C C 176.14 0.5 1 - 324 90 LEU CA C 53.76 0.5 1 - 325 90 LEU CB C 44.92 0.5 1 - 326 90 LEU N N 125.17 0.5 1 - 327 91 TYR H H 8.95 0.05 1 - 328 91 TYR C C 175.16 0.5 1 - 329 91 TYR CA C 56.39 0.5 1 - 330 91 TYR CB C 40.51 0.5 1 - 331 91 TYR N N 120.02 0.5 1 - 332 92 ALA H H 8.68 0.05 1 - 333 92 ALA C C 173.58 0.5 1 - 334 92 ALA CA C 50.95 0.5 1 - 335 92 ALA CB C 20.29 0.5 1 - 336 92 ALA N N 127.24 0.5 1 - 337 93 VAL H H 7.63 0.05 1 - 338 93 VAL C C 175.19 0.5 1 - 339 93 VAL CA C 60.37 0.5 1 - 340 93 VAL CB C 31.47 0.5 1 - 341 93 VAL N N 125.56 0.5 1 - 342 94 LYS H H 8.67 0.05 1 - 343 94 LYS C C 175.13 0.5 1 - 344 94 LYS CA C 56.17 0.5 1 - 346 94 LYS N N 129.36 0.5 1 - 347 95 VAL H H 8.97 0.05 1 - 348 95 VAL C C 171.49 0.5 1 - 349 95 VAL CA C 60.52 0.5 1 - 350 95 VAL CB C 33.21 0.5 1 - 351 95 VAL N N 119.06 0.5 1 - 352 96 LEU H H 6.77 0.05 1 - 353 96 LEU C C 177.08 0.5 1 - 354 96 LEU CA C 51.56 0.5 1 - 355 96 LEU CB C 44.63 0.5 1 - 356 96 LEU N N 116.28 0.5 1 - 357 97 GLY H H 8.30 0.05 1 - 358 97 GLY C C 175.53 0.5 1 - 359 97 GLY CA C 43.44 0.5 1 - 360 97 GLY N N 105.77 0.5 1 - 361 98 ALA H H 9.62 0.05 1 - 363 98 ALA CA C 55.35 0.5 1 - 364 98 ALA CB C 19.16 0.5 1 - 365 98 ALA N N 123.79 0.5 1 - 366 99 ASP H H 8.36 0.05 1 - 371 100 GLY H H 8.82 0.05 1 - 375 101 SER H H 10.22 0.05 1 - 379 106 TRP C C 176.84 0.5 1 - 380 106 TRP CA C 53.88 0.5 1 - 381 106 TRP CB C 27.68 0.5 1 - 382 107 ILE H H 9.49 0.05 1 - 383 107 ILE CA C 60.04 0.5 1 - 385 107 ILE N N 125.86 0.5 1 - 390 110 GLY H H 7.98 0.05 1 - 391 110 GLY C C 174.72 0.5 1 - 392 110 GLY CA C 47.97 0.5 1 - 394 111 ILE H H 8.62 0.05 1 - 395 111 ILE CA C 66.07 0.5 1 - 396 111 ILE CB C 37.70 0.5 1 - 397 111 ILE N N 123.90 0.5 1 - 398 113 TRP C C 179.33 0.5 1 - 399 113 TRP CA C 62.39 0.5 1 - 400 113 TRP CB C 29.89 0.5 1 - 401 114 ALA H H 8.18 0.05 1 - 402 114 ALA C C 178.67 0.5 1 - 403 114 ALA CA C 54.92 0.5 1 - 404 114 ALA CB C 17.95 0.5 1 - 405 114 ALA N N 122.37 0.5 1 - 406 115 ILE H H 8.03 0.05 1 - 407 115 ILE C C 179.86 0.5 1 - 408 115 ILE CA C 65.26 0.5 1 - 409 115 ILE CB C 38.46 0.5 1 - 410 115 ILE N N 118.53 0.5 1 - 411 116 ALA H H 8.31 0.05 1 - 412 116 ALA C C 178.64 0.5 1 - 413 116 ALA CA C 54.71 0.5 1 - 414 116 ALA CB C 18.61 0.5 1 - 415 116 ALA N N 122.77 0.5 1 - 416 117 ASN H H 7.18 0.05 1 - 417 117 ASN C C 172.69 0.5 1 - 418 117 ASN CA C 53.05 0.5 1 - 419 117 ASN CB C 38.12 0.5 1 - 420 117 ASN N N 112.10 0.5 1 - 421 118 ASN H H 7.61 0.05 1 - 422 118 ASN C C 174.76 0.5 1 - 423 118 ASN CA C 54.28 0.5 1 - 424 118 ASN CB C 36.67 0.5 1 - 425 118 ASN N N 114.14 0.5 1 - 426 119 MET H H 7.51 0.05 1 - 427 119 MET C C 174.72 0.5 1 - 428 119 MET CA C 54.27 0.5 1 - 429 119 MET CB C 34.24 0.5 1 - 430 119 MET N N 113.58 0.5 1 - 431 120 ASP H H 8.35 0.05 1 - 432 120 ASP C C 177.69 0.5 1 - 433 120 ASP CA C 56.87 0.5 1 - 434 120 ASP CB C 44.21 0.5 1 - 435 120 ASP N N 118.35 0.5 1 - 436 121 VAL H H 8.08 0.05 1 - 438 121 VAL CA C 59.78 0.5 1 - 439 121 VAL CB C 37.24 0.5 1 - 440 121 VAL N N 118.56 0.5 1 - 441 122 ILE H H 9.20 0.05 1 - 442 122 ILE C C 173.06 0.5 1 - 443 122 ILE CA C 59.80 0.5 1 - 444 122 ILE CB C 42.42 0.5 1 - 446 123 ASN H H 8.74 0.05 1 - 447 123 ASN C C 174.64 0.5 1 - 448 123 ASN CA C 52.83 0.5 1 - 449 123 ASN CB C 43.41 0.5 1 - 450 123 ASN N N 124.57 0.5 1 - 451 124 MET H H 9.37 0.05 1 - 452 124 MET CA C 54.46 0.5 1 - 454 124 MET N N 126.83 0.5 1 - 456 125 SER CA C 59.00 0.5 1 - 458 126 LEU H H 8.12 0.05 1 - 459 126 LEU C C 172.79 0.5 1 - 460 126 LEU CA C 53.79 0.5 1 - 461 126 LEU CB C 43.78 0.5 1 - 463 127 GLY H H 7.63 0.05 1 - 464 127 GLY C C 172.88 0.5 1 - 465 127 GLY CA C 46.47 0.5 1 - 466 127 GLY N N 104.75 0.5 1 - 467 128 GLY H H 9.07 0.05 1 - 468 128 GLY CA C 44.07 0.5 1 - 469 128 GLY N N 106.31 0.5 1 - 470 129 PRO C C 177.42 0.5 1 - 471 129 PRO CA C 63.65 0.5 1 - 473 130 SER H H 7.33 0.05 1 - 474 130 SER C C 173.43 0.5 1 - 475 130 SER CA C 56.94 0.5 1 - 476 130 SER CB C 64.84 0.5 1 - 477 130 SER N N 112.96 0.5 1 - 478 131 GLY H H 8.21 0.05 1 - 479 131 GLY CA C 43.84 0.5 1 - 480 131 GLY N N 113.20 0.5 1 - 482 132 SER CA C 63.29 0.5 1 - 483 133 ALA H H 7.90 0.05 1 - 488 134 ALA H H 8.04 0.05 1 - 493 135 LEU H H 7.99 0.05 1 - 494 135 LEU CA C 57.14 0.5 1 - 495 135 LEU CB C 42.24 0.5 1 - 497 138 ALA C C 179.27 0.5 1 - 498 138 ALA CA C 55.53 0.5 1 - 499 138 ALA CB C 18.73 0.5 1 - 500 139 VAL H H 7.96 0.05 1 - 501 139 VAL C C 177.80 0.5 1 - 502 139 VAL CA C 66.12 0.5 1 - 503 139 VAL CB C 31.07 0.5 1 - 504 139 VAL N N 112.24 0.5 1 - 505 140 ASP H H 8.59 0.05 1 - 506 140 ASP CA C 57.33 0.5 1 - 507 140 ASP CB C 38.85 0.5 1 - 508 140 ASP N N 122.11 0.5 1 - 509 141 LYS C C 179.37 0.5 1 - 510 141 LYS CA C 57.48 0.5 1 - 511 141 LYS CB C 30.85 0.5 1 - 512 142 ALA H H 8.03 0.05 1 - 513 142 ALA C C 179.44 0.5 1 - 514 142 ALA CA C 55.47 0.5 1 - 515 142 ALA CB C 16.36 0.5 1 - 516 142 ALA N N 124.61 0.5 1 - 517 143 VAL H H 8.06 0.05 1 - 518 143 VAL C C 181.30 0.5 1 - 519 143 VAL CA C 66.11 0.5 1 - 521 143 VAL N N 120.09 0.5 1 - 522 144 ALA H H 8.48 0.05 1 - 523 144 ALA C C 179.56 0.5 1 - 524 144 ALA CA C 54.66 0.5 1 - 525 144 ALA CB C 17.83 0.5 1 - 526 144 ALA N N 125.84 0.5 1 - 527 145 SER H H 7.63 0.05 1 - 528 145 SER C C 173.96 0.5 1 - 529 145 SER CA C 58.88 0.5 1 - 530 145 SER CB C 63.34 0.5 1 - 531 145 SER N N 112.56 0.5 1 - 532 146 GLY H H 7.66 0.05 1 - 533 146 GLY C C 174.54 0.5 1 - 534 146 GLY CA C 44.67 0.5 1 - 535 146 GLY N N 106.50 0.5 1 - 536 147 VAL H H 7.82 0.05 1 - 537 147 VAL C C 176.98 0.5 1 - 538 147 VAL CA C 62.42 0.5 1 - 539 147 VAL CB C 32.99 0.5 1 - 540 147 VAL N N 122.40 0.5 1 - 541 148 VAL H H 8.12 0.05 1 - 542 148 VAL C C 174.84 0.5 1 - 543 148 VAL CA C 62.53 0.5 1 - 544 148 VAL CB C 32.53 0.5 1 - 545 148 VAL N N 126.85 0.5 1 - 546 149 VAL H H 8.15 0.05 1 - 547 149 VAL C C 174.23 0.5 1 - 548 149 VAL CA C 62.69 0.5 1 - 549 149 VAL CB C 31.98 0.5 1 - 550 149 VAL N N 128.89 0.5 1 - 551 150 VAL H H 8.68 0.05 1 - 552 150 VAL C C 173.47 0.5 1 - 553 150 VAL CA C 60.97 0.5 1 - 554 150 VAL CB C 34.61 0.5 1 - 555 150 VAL N N 130.91 0.5 1 - 556 151 ALA H H 9.52 0.05 1 - 557 151 ALA C C 175.95 0.5 1 - 558 151 ALA CA C 49.99 0.5 1 - 560 151 ALA N N 128.08 0.5 1 - 561 152 ALA H H 7.53 0.05 1 - 562 152 ALA C C 176.95 0.5 1 - 563 152 ALA CA C 51.58 0.5 1 - 564 152 ALA CB C 21.46 0.5 1 - 565 152 ALA N N 121.78 0.5 1 - 566 153 ALA H H 8.69 0.05 1 - 567 153 ALA C C 175.54 0.5 1 - 568 153 ALA CA C 53.87 0.5 1 - 569 153 ALA CB C 19.76 0.5 1 - 570 153 ALA N N 120.35 0.5 1 - 571 154 GLY H H 7.14 0.05 1 - 572 154 GLY C C 173.23 0.5 1 - 573 154 GLY CA C 41.70 0.5 1 - 574 154 GLY N N 103.35 0.5 1 - 575 155 ASN H H 7.23 0.05 1 - 576 155 ASN C C 177.96 0.5 1 - 577 155 ASN CA C 50.79 0.5 1 - 578 155 ASN CB C 38.30 0.5 1 - 579 155 ASN N N 118.47 0.5 1 - 580 156 GLU H H 7.43 0.05 1 - 582 156 GLU CA C 55.20 0.5 1 - 583 156 GLU CB C 29.99 0.5 1 - 584 156 GLU N N 115.87 0.5 1 - 585 157 GLY H H 7.62 0.05 1 - 589 158 THR H H 7.91 0.05 1 - 594 159 SER H H 9.87 0.05 1 - 598 163 SER C C 177.72 0.5 1 - 599 163 SER CA C 57.10 0.5 1 - 601 164 THR H H 9.62 0.05 1 - 603 164 THR CA C 59.57 0.5 1 - 604 164 THR CB C 68.84 0.5 1 - 605 164 THR N N 119.34 0.5 1 - 606 165 VAL H H 7.38 0.05 1 - 607 165 VAL C C 176.07 0.5 1 - 608 165 VAL CA C 63.32 0.5 1 - 609 165 VAL CB C 31.56 0.5 1 - 611 166 GLY H H 8.63 0.05 1 - 612 166 GLY C C 172.12 0.5 1 - 613 166 GLY CA C 45.84 0.5 1 - 614 166 GLY N N 104.62 0.5 1 - 615 167 TYR H H 7.45 0.05 1 - 616 167 TYR CA C 61.63 0.5 1 - 617 167 TYR CB C 33.82 0.5 1 - 618 167 TYR N N 119.32 0.5 1 - 622 169 GLY H H 8.60 0.05 1 - 623 169 GLY C C 172.62 0.5 1 - 624 169 GLY CA C 43.79 0.5 1 - 626 170 LYS H H 9.02 0.05 1 - 627 170 LYS CA C 56.53 0.5 1 - 628 170 LYS CB C 38.12 0.5 1 - 629 170 LYS N N 115.31 0.5 1 - 630 172 PRO C C 178.49 0.5 1 - 631 172 PRO CA C 64.42 0.5 1 - 632 172 PRO CB C 31.51 0.5 1 - 633 173 SER H H 7.90 0.05 1 - 634 173 SER C C 172.98 0.5 1 - 635 173 SER CA C 58.72 0.5 1 - 636 173 SER CB C 62.67 0.5 1 - 637 173 SER N N 111.52 0.5 1 - 638 174 VAL H H 7.60 0.05 1 - 639 174 VAL C C 174.69 0.5 1 - 640 174 VAL CA C 61.47 0.5 1 - 641 174 VAL CB C 33.86 0.5 1 - 642 174 VAL N N 123.84 0.5 1 - 643 175 ILE H H 7.73 0.05 1 - 644 175 ILE C C 173.72 0.5 1 - 645 175 ILE CA C 61.42 0.5 1 - 647 175 ILE N N 124.83 0.5 1 - 648 176 ALA H H 11.22 0.05 1 - 649 176 ALA C C 179.01 0.5 1 - 650 176 ALA CA C 50.65 0.5 1 - 651 176 ALA CB C 19.02 0.5 1 - 652 176 ALA N N 135.03 0.5 1 - 653 177 VAL H H 8.64 0.05 1 - 654 177 VAL C C 176.89 0.5 1 - 655 177 VAL CA C 61.25 0.5 1 - 656 177 VAL CB C 33.99 0.5 1 - 657 177 VAL N N 122.48 0.5 1 - 658 178 GLY H H 9.04 0.05 1 - 659 178 GLY C C 171.88 0.5 1 - 660 178 GLY CA C 43.94 0.5 1 - 661 178 GLY N N 117.49 0.5 1 - 662 179 ALA H H 7.89 0.05 1 - 663 179 ALA C C 176.81 0.5 1 - 664 179 ALA CA C 49.73 0.5 1 - 665 179 ALA CB C 24.22 0.5 1 - 666 179 ALA N N 117.95 0.5 1 - 667 180 VAL H H 7.80 0.05 1 - 668 180 VAL C C 175.69 0.5 1 - 669 180 VAL CA C 58.00 0.5 1 - 670 180 VAL CB C 35.62 0.5 1 - 671 180 VAL N N 112.17 0.5 1 - 672 181 ASP H H 8.22 0.05 1 - 673 181 ASP C C 178.85 0.5 1 - 674 181 ASP CA C 51.89 0.5 1 - 675 181 ASP CB C 41.95 0.5 1 - 676 181 ASP N N 120.08 0.5 1 - 677 182 SER H H 8.19 0.05 1 - 678 182 SER C C 175.44 0.5 1 - 679 182 SER CA C 60.53 0.5 1 - 680 182 SER CB C 62.83 0.5 1 - 681 182 SER N N 112.92 0.5 1 - 682 183 SER H H 8.44 0.05 1 - 683 183 SER C C 174.12 0.5 1 - 684 183 SER CA C 57.60 0.5 1 - 685 183 SER CB C 63.96 0.5 1 - 686 183 SER N N 118.86 0.5 1 - 687 184 ASN H H 7.99 0.05 1 - 689 184 ASN CA C 55.00 0.5 1 - 690 184 ASN CB C 36.07 0.5 1 - 691 184 ASN N N 113.46 0.5 1 - 692 185 GLN H H 8.00 0.05 1 - 693 185 GLN C C 176.78 0.5 1 - 694 185 GLN CA C 54.44 0.5 1 - 695 185 GLN CB C 29.52 0.5 1 - 697 186 ARG H H 8.17 0.05 1 - 698 186 ARG C C 176.31 0.5 1 - 699 186 ARG CA C 56.48 0.5 1 - 700 186 ARG CB C 29.35 0.5 1 - 701 186 ARG N N 123.21 0.5 1 - 702 187 ALA H H 8.07 0.05 1 - 703 187 ALA CA C 50.65 0.5 1 - 704 187 ALA CB C 18.51 0.5 1 - 705 187 ALA N N 131.17 0.5 1 - 706 188 SER C C 175.21 0.5 1 - 707 188 SER CA C 61.30 0.5 1 - 708 188 SER CB C 62.41 0.5 1 - 709 189 PHE H H 6.02 0.05 1 - 710 189 PHE C C 176.63 0.5 1 - 711 189 PHE CA C 55.35 0.5 1 - 712 189 PHE CB C 39.19 0.5 1 - 713 189 PHE N N 111.55 0.5 1 - 714 190 SER H H 7.13 0.05 1 - 716 190 SER CA C 60.06 0.5 1 - 718 190 SER N N 118.82 0.5 1 - 719 191 SER H H 8.48 0.05 1 - 720 191 SER C C 171.32 0.5 1 - 721 191 SER CA C 62.12 0.5 1 - 722 191 SER CB C 64.98 0.5 1 - 724 192 VAL H H 7.33 0.05 1 - 725 192 VAL C C 173.48 0.5 1 - 726 192 VAL CA C 58.59 0.5 1 - 727 192 VAL CB C 33.85 0.5 1 - 728 192 VAL N N 110.28 0.5 1 - 729 193 GLY H H 7.75 0.05 1 - 730 193 GLY CA C 43.45 0.5 1 - 731 193 GLY N N 107.44 0.5 1 - 732 194 PRO C C 177.50 0.5 1 - 733 194 PRO CA C 63.69 0.5 1 - 734 194 PRO CB C 31.65 0.5 1 - 735 195 GLU H H 8.38 0.05 1 - 736 195 GLU C C 174.39 0.5 1 - 737 195 GLU CA C 56.94 0.5 1 - 738 195 GLU CB C 28.18 0.5 1 - 739 195 GLU N N 116.19 0.5 1 - 740 196 LEU H H 6.79 0.05 1 - 741 196 LEU C C 175.86 0.5 1 - 742 196 LEU CA C 55.15 0.5 1 - 743 196 LEU CB C 44.10 0.5 1 - 744 196 LEU N N 117.42 0.5 1 - 745 197 ASP H H 7.94 0.05 1 - 747 197 ASP CA C 57.76 0.5 1 - 748 197 ASP CB C 44.58 0.5 1 - 749 197 ASP N N 122.90 0.5 1 - 750 198 VAL H H 7.94 0.05 1 - 755 199 MET H H 8.39 0.05 1 - 760 200 ALA H H 8.44 0.05 1 - 761 200 ALA CA C 49.77 0.5 1 - 762 200 ALA CB C 20.66 0.5 1 - 764 203 VAL C C 175.14 0.5 1 - 765 203 VAL CA C 61.78 0.5 1 - 766 203 VAL CB C 33.93 0.5 1 - 767 204 SER H H 9.57 0.05 1 - 768 204 SER C C 173.20 0.5 1 - 769 204 SER CA C 58.86 0.5 1 - 770 204 SER CB C 60.93 0.5 1 - 771 204 SER N N 125.33 0.5 1 - 772 205 ILE H H 8.45 0.05 1 - 773 205 ILE C C 176.70 0.5 1 - 774 205 ILE CA C 57.33 0.5 1 - 775 205 ILE CB C 36.37 0.5 1 - 776 205 ILE N N 120.45 0.5 1 - 777 206 VAL H H 8.83 0.05 1 - 779 206 VAL CA C 62.90 0.5 1 - 780 206 VAL CB C 31.25 0.5 1 - 781 206 VAL N N 132.20 0.5 1 - 782 207 SER H H 8.17 0.05 1 - 783 207 SER C C 173.31 0.5 1 - 784 207 SER CA C 53.81 0.5 1 - 785 207 SER CB C 60.65 0.5 1 - 787 208 THR H H 8.15 0.05 1 - 788 208 THR C C 173.72 0.5 1 - 789 208 THR CA C 60.50 0.5 1 - 791 208 THR N N 111.92 0.5 1 - 792 209 LEU H H 7.83 0.05 1 - 793 209 LEU CA C 50.60 0.5 1 - 794 209 LEU CB C 44.54 0.5 1 - 795 209 LEU N N 118.74 0.5 1 - 796 210 PRO C C 176.45 0.5 1 - 797 210 PRO CA C 63.21 0.5 1 - 798 210 PRO CB C 32.31 0.5 1 - 799 211 GLY H H 8.20 0.05 1 - 800 211 GLY C C 176.29 0.5 1 - 801 211 GLY CA C 46.15 0.5 1 - 802 211 GLY N N 109.93 0.5 1 - 803 212 ASN H H 8.36 0.05 1 - 804 212 ASN C C 174.01 0.5 1 - 805 212 ASN CA C 53.12 0.5 1 - 807 212 ASN N N 115.91 0.5 1 - 808 213 LYS H H 6.84 0.05 1 - 809 213 LYS C C 176.02 0.5 1 - 810 213 LYS CA C 54.67 0.5 1 - 811 213 LYS CB C 37.39 0.5 1 - 812 213 LYS N N 116.36 0.5 1 - 813 214 TYR H H 8.32 0.05 1 - 814 214 TYR C C 176.26 0.5 1 - 815 214 TYR CA C 57.35 0.5 1 - 816 214 TYR CB C 43.27 0.5 1 - 817 214 TYR N N 119.71 0.5 1 - 818 215 GLY H H 8.97 0.05 1 - 819 215 GLY C C 173.17 0.5 1 - 820 215 GLY CA C 45.83 0.5 1 - 821 215 GLY N N 105.71 0.5 1 - 822 216 ALA H H 8.80 0.05 1 - 824 216 ALA CA C 50.91 0.5 1 - 826 216 ALA N N 124.59 0.5 1 - 827 217 LYS H H 8.23 0.05 1 - 828 217 LYS C C 175.49 0.5 1 - 829 217 LYS CA C 56.05 0.5 1 - 830 217 LYS CB C 39.61 0.5 1 - 832 218 SER H H 8.30 0.05 1 - 833 218 SER C C 173.15 0.5 1 - 834 218 SER CA C 56.44 0.5 1 - 835 218 SER CB C 66.32 0.5 1 - 836 218 SER N N 114.96 0.5 1 - 837 219 GLY H H 8.92 0.05 1 - 838 219 GLY CA C 45.68 0.5 1 - 839 219 GLY N N 110.79 0.5 1 - 840 220 THR CA C 66.68 0.5 1 - 841 220 THR CB C 69.44 0.5 1 - 842 220 THR C C 178.50 0.5 1 - 843 221 ALA H H 8.52 0.05 1 - 845 221 ALA CA C 53.69 0.5 1 - 846 221 ALA CB C 25.99 0.5 1 - 847 221 ALA N N 121.82 0.5 1 - 848 222 MET H H 7.61 0.05 1 - 849 222 MET C C 176.57 0.5 1 - 850 222 MET CA C 57.69 0.5 1 - 851 222 MET CB C 33.61 0.5 1 - 853 223 ALA H H 7.04 0.05 1 - 854 223 ALA C C 180.94 0.5 1 - 855 223 ALA CA C 53.93 0.5 1 - 856 223 ALA CB C 20.74 0.5 1 - 857 223 ALA N N 123.42 0.5 1 - 858 224 SER H H 7.51 0.05 1 - 859 224 SER CA C 64.38 0.5 1 - 860 224 SER CB C 61.62 0.5 1 - 861 224 SER N N 111.96 0.5 1 - 862 225 PRO C C 179.45 0.5 1 - 863 225 PRO CA C 65.16 0.5 1 - 864 225 PRO CB C 32.58 0.5 1 - 865 226 HIS H H 7.62 0.05 1 - 866 226 HIS C C 177.35 0.5 1 - 867 226 HIS CA C 62.30 0.5 1 - 869 226 HIS N N 117.00 0.5 1 - 870 227 VAL H H 7.38 0.05 1 - 871 227 VAL C C 177.41 0.5 1 - 872 227 VAL CA C 65.11 0.5 1 - 873 227 VAL CB C 30.20 0.5 1 - 874 227 VAL N N 119.29 0.5 1 - 875 228 ALA H H 8.36 0.05 1 - 876 228 ALA C C 179.53 0.5 1 - 877 228 ALA CA C 55.48 0.5 1 - 878 228 ALA CB C 18.12 0.5 1 - 879 228 ALA N N 123.10 0.5 1 - 880 229 GLY H H 8.55 0.05 1 - 881 229 GLY C C 175.42 0.5 1 - 882 229 GLY CA C 46.77 0.5 1 - 883 229 GLY N N 102.60 0.5 1 - 884 230 ALA H H 7.94 0.05 1 - 885 230 ALA C C 179.01 0.5 1 - 886 230 ALA CA C 55.42 0.5 1 - 887 230 ALA CB C 19.19 0.5 1 - 888 230 ALA N N 125.19 0.5 1 - 889 231 ALA H H 8.36 0.05 1 - 890 231 ALA C C 178.32 0.5 1 - 891 231 ALA CA C 55.13 0.5 1 - 892 231 ALA CB C 17.87 0.5 1 - 893 231 ALA N N 118.97 0.5 1 - 894 232 ALA H H 7.48 0.05 1 - 895 232 ALA C C 179.49 0.5 1 - 896 232 ALA CA C 54.86 0.5 1 - 897 232 ALA CB C 16.89 0.5 1 - 898 232 ALA N N 118.08 0.5 1 - 899 233 LEU H H 8.11 0.05 1 - 900 233 LEU C C 180.65 0.5 1 - 901 233 LEU CA C 57.83 0.5 1 - 902 233 LEU CB C 42.05 0.5 1 - 903 233 LEU N N 117.55 0.5 1 - 904 234 ILE H H 8.15 0.05 1 - 905 234 ILE C C 177.84 0.5 1 - 906 234 ILE CA C 66.34 0.5 1 - 907 234 ILE CB C 37.84 0.5 1 - 908 234 ILE N N 119.61 0.5 1 - 909 235 LEU H H 8.11 0.05 1 - 911 235 LEU CA C 56.81 0.5 1 - 912 235 LEU CB C 42.60 0.5 1 - 913 235 LEU N N 119.47 0.5 1 - 914 236 SER H H 7.70 0.05 1 - 915 236 SER C C 174.94 0.5 1 - 916 236 SER CA C 60.26 0.5 1 - 917 236 SER CB C 64.00 0.5 1 - 919 237 LYS H H 6.99 0.05 1 - 920 237 LYS C C 175.14 0.5 1 - 921 237 LYS CA C 57.69 0.5 1 - 922 237 LYS CB C 33.64 0.5 1 - 923 237 LYS N N 123.45 0.5 1 - 924 238 HIS H H 7.99 0.05 1 - 925 238 HIS CA C 51.32 0.5 1 - 926 238 HIS CB C 26.88 0.5 1 - 927 238 HIS N N 116.61 0.5 1 - 928 239 PRO C C 177.58 0.5 1 - 929 239 PRO CA C 64.55 0.5 1 - 930 239 PRO CB C 31.67 0.5 1 - 931 240 ASN H H 8.32 0.05 1 - 932 240 ASN C C 176.53 0.5 1 - 933 240 ASN CA C 52.50 0.5 1 - 934 240 ASN CB C 37.86 0.5 1 - 935 240 ASN N N 112.36 0.5 1 - 936 241 TRP H H 7.97 0.05 1 - 937 241 TRP C C 176.46 0.5 1 - 938 241 TRP CA C 56.32 0.5 1 - 939 241 TRP CB C 29.57 0.5 1 - 940 241 TRP N N 124.04 0.5 1 - 941 242 THR H H 8.32 0.05 1 - 942 242 THR C C 175.94 0.5 1 - 943 242 THR CA C 59.74 0.5 1 - 944 242 THR CB C 71.95 0.5 1 - 945 242 THR N N 110.25 0.5 1 - 946 243 ASN H H 9.18 0.05 1 - 947 243 ASN C C 177.88 0.5 1 - 948 243 ASN CA C 56.20 0.5 1 - 949 243 ASN CB C 35.24 0.5 1 - 950 243 ASN N N 119.88 0.5 1 - 951 244 THR H H 7.81 0.05 1 - 952 244 THR C C 176.95 0.5 1 - 953 244 THR CA C 65.40 0.5 1 - 954 244 THR CB C 68.07 0.5 1 - 955 244 THR N N 117.14 0.5 1 - 956 245 GLN H H 7.49 0.05 1 - 957 245 GLN C C 179.03 0.5 1 - 958 245 GLN CA C 58.79 0.5 1 - 959 245 GLN CB C 28.83 0.5 1 - 960 245 GLN N N 123.85 0.5 1 - 961 246 VAL H H 8.58 0.05 1 - 962 246 VAL C C 175.22 0.5 1 - 963 246 VAL CA C 67.21 0.5 1 - 964 246 VAL CB C 31.59 0.5 1 - 965 246 VAL N N 120.95 0.5 1 - 966 247 ARG H H 8.40 0.05 1 - 967 247 ARG C C 177.61 0.5 1 - 968 247 ARG CA C 60.72 0.5 1 - 969 247 ARG CB C 29.62 0.5 1 - 970 247 ARG N N 118.46 0.5 1 - 971 248 SER H H 8.29 0.05 1 - 972 248 SER C C 176.68 0.5 1 - 973 248 SER CA C 61.68 0.5 1 - 974 248 SER CB C 62.54 0.5 1 - 975 248 SER N N 113.19 0.5 1 - 976 249 SER H H 8.05 0.05 1 - 977 249 SER C C 177.63 0.5 1 - 978 249 SER CA C 62.58 0.5 1 - 979 249 SER CB C 59.90 0.5 1 - 980 249 SER N N 116.70 0.5 1 - 981 250 LEU H H 7.78 0.05 1 - 982 250 LEU C C 179.24 0.5 1 - 983 250 LEU CA C 57.37 0.5 1 - 984 250 LEU CB C 43.01 0.5 1 - 985 250 LEU N N 121.00 0.5 1 - 986 251 GLU H H 8.23 0.05 1 - 987 251 GLU C C 177.65 0.5 1 - 988 251 GLU CA C 59.82 0.5 1 - 989 251 GLU CB C 30.29 0.5 1 - 990 251 GLU N N 115.54 0.5 1 - 991 252 ASN H H 8.27 0.05 1 - 992 252 ASN C C 176.92 0.5 1 - 993 252 ASN CA C 54.26 0.5 1 - 994 252 ASN CB C 39.00 0.5 1 - 995 252 ASN N N 112.88 0.5 1 - 996 253 THR H H 7.07 0.05 1 - 997 253 THR C C 174.03 0.5 1 - 998 253 THR CA C 61.06 0.5 1 - 999 253 THR CB C 68.83 0.5 1 - 1000 253 THR N N 106.93 0.5 1 - 1001 254 THR H H 6.76 0.05 1 - 1002 254 THR C C 176.77 0.5 1 - 1003 254 THR CA C 60.95 0.5 1 - 1004 254 THR CB C 69.95 0.5 1 - 1005 254 THR N N 110.14 0.5 1 - 1006 255 THR H H 9.02 0.05 1 - 1008 255 THR CA C 61.99 0.5 1 - 1010 255 THR N N 118.39 0.5 1 - 1011 256 LYS H H 8.64 0.05 1 - 1012 256 LYS C C 176.65 0.5 1 - 1013 256 LYS CA C 57.94 0.5 1 - 1014 256 LYS CB C 31.90 0.5 1 - 1016 257 LEU H H 7.58 0.05 1 - 1017 257 LEU C C 175.65 0.5 1 - 1018 257 LEU CA C 53.53 0.5 1 - 1019 257 LEU CB C 44.07 0.5 1 - 1020 257 LEU N N 123.42 0.5 1 - 1021 258 GLY H H 6.08 0.05 1 - 1022 258 GLY CA C 44.37 0.5 1 - 1023 258 GLY N N 104.60 0.5 1 - 1024 259 ASP C C 175.49 0.5 1 - 1025 259 ASP CA C 57.07 0.5 1 - 1026 259 ASP CB C 41.84 0.5 1 - 1027 260 SER H H 8.85 0.05 1 - 1028 260 SER C C 176.89 0.5 1 - 1029 260 SER CA C 65.16 0.5 1 - 1030 260 SER CB C 62.91 0.5 1 - 1031 260 SER N N 115.70 0.5 1 - 1032 261 PHE H H 8.81 0.05 1 - 1033 261 PHE C C 173.10 0.5 1 - 1034 261 PHE CA C 61.62 0.5 1 - 1036 261 PHE N N 126.27 0.5 1 - 1037 262 TYR H H 7.09 0.05 1 - 1038 262 TYR C C 176.22 0.5 1 - 1039 262 TYR CA C 58.44 0.5 1 - 1040 262 TYR CB C 41.47 0.5 1 - 1041 262 TYR N N 108.88 0.5 1 - 1042 263 TYR H H 7.88 0.05 1 - 1043 263 TYR C C 175.60 0.5 1 - 1044 263 TYR CA C 58.36 0.5 1 - 1046 263 TYR N N 113.83 0.5 1 - 1047 264 GLY H H 8.32 0.05 1 - 1048 264 GLY C C 175.59 0.5 1 - 1049 264 GLY CA C 46.34 0.5 1 - 1050 264 GLY N N 110.29 0.5 1 - 1051 265 LYS H H 8.96 0.05 1 - 1052 265 LYS C C 177.52 0.5 1 - 1053 265 LYS CA C 57.39 0.5 1 - 1054 265 LYS CB C 32.34 0.5 1 - 1055 265 LYS N N 123.76 0.5 1 - 1056 266 GLY H H 8.24 0.05 1 - 1057 266 GLY C C 172.35 0.5 1 - 1058 266 GLY CA C 43.62 0.5 1 - 1059 266 GLY N N 107.82 0.5 1 - 1060 267 LEU H H 8.25 0.05 1 - 1061 267 LEU C C 177.09 0.5 1 - 1062 267 LEU CA C 53.82 0.5 1 - 1063 267 LEU CB C 45.19 0.5 1 - 1064 267 LEU N N 121.57 0.5 1 - 1065 268 ILE H H 7.09 0.05 1 - 1066 268 ILE C C 173.97 0.5 1 - 1067 268 ILE CA C 62.59 0.5 1 - 1068 268 ILE CB C 39.59 0.5 1 - 1069 268 ILE N N 117.30 0.5 1 - 1070 269 ASN H H 9.27 0.05 1 - 1071 269 ASN C C 175.91 0.5 1 - 1072 269 ASN CA C 51.30 0.5 1 - 1073 269 ASN CB C 39.27 0.5 1 - 1074 269 ASN N N 120.30 0.5 1 - 1075 270 VAL H H 8.79 0.05 1 - 1076 270 VAL C C 175.50 0.5 1 - 1077 270 VAL CA C 64.98 0.5 1 - 1078 270 VAL CB C 32.38 0.5 1 - 1079 270 VAL N N 120.54 0.5 1 - 1080 271 GLU H H 7.25 0.05 1 - 1081 271 GLU C C 178.79 0.5 1 - 1082 271 GLU CA C 59.64 0.5 1 - 1083 271 GLU CB C 29.58 0.5 1 - 1084 271 GLU N N 121.05 0.5 1 - 1085 272 ALA H H 7.25 0.05 1 - 1087 272 ALA CA C 53.72 0.5 1 - 1088 272 ALA CB C 19.49 0.5 1 - 1089 272 ALA N N 120.87 0.5 1 - 1090 273 ALA H H 8.24 0.05 1 - 1095 274 ALA H H 7.74 0.05 1 - 1100 275 GLN H H 7.38 0.05 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr15283.str.corr b/train_model/shifts/bmr15283.str.corr deleted file mode 100644 index 6cc22b7..0000000 --- a/train_model/shifts/bmr15283.str.corr +++ /dev/null @@ -1,835 +0,0 @@ -data_15283 - -#Corrected using PDB structure: 2IGD_ -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A 0.24 0.33 -0.02 0.39 N/A -# -#bmr15283.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr15283.str file): -#HA CA CB CO N HN -#N/A +0.28 +0.28 -0.02 +0.39 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A +/-0.21 +/-0.22 +/-0.24 +/-0.47 N/A -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A 0.974 0.997 0.856 0.918 N/A -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A 0.782 0.774 0.899 1.713 N/A -# - - - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -13C and 15N Chemical Shift Assignments and Secondary Structure of the B3 -Immunoglobulin-Binding Domain of Streptococcal Protein G (GB3) by Magic-Angle -Spinning Solid-State NMR Spectroscopy -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Nadaud Philippe S. . - 2 Helmus Jonathan J. . - 3 Jaroniec Christopher P. . - - stop_ - - _BMRB_accession_number 15283 - _BMRB_flat_file_name bmr15283.str - _Entry_type new - _Submission_date 2007-06-05 - _Accession_date 2007-06-05 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - "13C chemical shifts" 272 - "15N chemical shifts" 69 - - stop_ - - loop_ - _Related_BMRB_accession_number - _Relationship - - 5839 "Chemical Shifts of GB3 in solution" - - stop_ - -save_ - - -save_citation_1 - _Saveframe_category entry_citation - - _Citation_title -; -13C and 15N Chemical Shift Assignments and Secondary Structure of the B3 -Immunoglobulin-Binding Domain of Streptococcal Protein G by Magic-Angle Spinning -Solid-State NMR Spectroscopy -; - _Citation_status published - _Citation_type journal - _PubMed_ID ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Nadaud Philippe S. . - 2 Helmus Jonathan J. . - 3 Jaroniec Christopher P. . - - stop_ - - _Journal_abbreviation "Biomol. NMR Assignments" - _Journal_volume ? - _Journal_issue ? - _Journal_CSD ? - _Page_first ? - _Page_last ? - _Year ? - - loop_ - _Keyword - - "immunoglobulin-binding domain" - "protein G" - GB3 - "magic-angle spinning" - "solid-state NMR" - - stop_ - -save_ - - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name GB3 - - loop_ - _Mol_system_component_name - _Mol_label - - GB3 $GB3 - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - -save_ - - -save_GB3 - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common GB3 - _Molecular_mass 6207.8 - _Mol_thiol_state "not present" - _Residue_count 56 - _Mol_residue_sequence -; -MQYKLVINGKTLKGETTTKA -VDAETAEKAFKQYANDNGVD -GVWTYDDATKTFTVTE -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 GLN 3 TYR 4 LYS 5 LEU - 6 VAL 7 ILE 8 ASN 9 GLY 10 LYS - 11 THR 12 LEU 13 LYS 14 GLY 15 GLU - 16 THR 17 THR 18 THR 19 LYS 20 ALA - 21 VAL 22 ASP 23 ALA 24 GLU 25 THR - 26 ALA 27 GLU 28 LYS 29 ALA 30 PHE - 31 LYS 32 GLN 33 TYR 34 ALA 35 ASN - 36 ASP 37 ASN 38 GLY 39 VAL 40 ASP - 41 GLY 42 VAL 43 TRP 44 THR 45 TYR - 46 ASP 47 ASP 48 ALA 49 THR 50 LYS - 51 THR 52 PHE 53 THR 54 VAL 55 THR - 56 GLU - - stop_ - -save_ - - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $GB3 "Streptococcus sp. 'group G'" 1320 Bacteria ? Streptococcus "Streptococcus sp. (group G)" - - stop_ - -save_ - - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $GB3 "recombinant technology" ? Escherichia coli ? n/a - - stop_ - -save_ - - -save_sample_1 - _Saveframe_category sample - - _Sample_type solid - _Details -; -microcrystalline GB3: -GB3 (~30 mg/mL) in 50 mM sodium phosphate, pH 6.5, 0.02% (w/v) sodium azide -buffer crystallized using 2-methylpentane-2,4-diol, isopropanol, deionized water -in a 2:1:1 (v/v) ratio -; - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $GB3 20 mg "[U-100% 13C; U-100% 15N]" - 2-methylpentane-2,4-diol 0.5 v/v "natural abundance" - isopropanol 0.25 v/v "natural abundance" - H2O 0.25 v/v "natural abundance" - "sodium phosphate" 50 mM "natural abundance" - "sodium azide" 0.02 % "natural abundance" - - stop_ - -save_ - - -save_VNMRJ - _Saveframe_category software - - _Name VNMRJ - _Version 2.1B - - loop_ - _Vendor - _Address - _Electronic_address - - Varian ? ? - - stop_ - - loop_ - _Task - - collection - - stop_ - -save_ - - -save_NMRPipe - _Saveframe_category software - - _Name NMRPipe - - loop_ - _Vendor - _Address - _Electronic_address - - "Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax" ? ? - - stop_ - - loop_ - _Task - - processing - - stop_ - -save_ - - -save_SPARKY - _Saveframe_category software - - _Name SPARKY - - loop_ - _Vendor - _Address - _Electronic_address - - Goddard ? ? - - stop_ - - loop_ - _Task - - "data analysis" - - stop_ - -save_ - - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model "Varian NMR System" - _Field_strength 500 - -save_ - - -save_2D_CC_(DARR_mixing)_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "2D CC (DARR mixing)" - _Sample_label $sample_1 - -save_ - - -save_2D_N(CA)CX_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "2D N(CA)CX" - _Sample_label $sample_1 - -save_ - - -save_2D_N(CO)CX_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "2D N(CO)CX" - _Sample_label $sample_1 - -save_ - - -save_3D_NCACX_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "3D NCACX" - _Sample_label $sample_1 - -save_ - - -save_3D_NCOCX_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "3D NCOCX" - _Sample_label $sample_1 - -save_ - - -save_3D_CONCA_6 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "3D CONCA" - _Sample_label $sample_1 - -save_ - - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 278 ? K - pH 6.5 ? pH - pressure 1 ? atm - "temperature controller setting" 273 ? K - - stop_ - -save_ - - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details -; -All shifts are referenced to the CH peak of solid adamantane at 40.48ppm -according to the recommendations of Morcombe and Zilm (J. Magn. Reson. 2003, -162, 479-486). -; - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - _Reference_correction_type - _Correction_value - - adamantane C 13 "CH carbon" ppm 40.48 external direct cylindrical "separate tube (no insert) similar to the experimental sample tube" "magic angle" 1.0 n/a 0 - adamantane N 15 "CH carbon" ppm 40.48 external indirect cylindrical "separate tube (no insert) similar to the experimental sample tube" "magic angle" 0.402979946 n/a 0 - - stop_ - -save_ - - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details -; -The "1 MET N" is an N-terminal (i.e., NH3+) group, and the "LYZ NZ" corresponds -to NH3+ group too. -; - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name GB3 - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 MET C C 170.72 0.03 1 - 2 1 MET CA C 55.22 0.07 1 - 3 1 MET CB C 33.80 0.04 1 - 4 1 MET CE C 16.23 0.04 1 - 5 1 MET CG C 30.64 0.04 1 - 6 1 MET N N 39.34 0.08 1 - 7 2 GLN C C 174.77 0.10 1 - 8 2 GLN CA C 54.99 0.11 1 - 9 2 GLN CB C 31.46 0.11 1 - 10 2 GLN CD C 179.14 0.04 1 - 11 2 GLN CG C 34.80 0.15 1 - 12 2 GLN N N 124.68 0.23 1 - 13 2 GLN NE2 N 113.37 0.05 1 - 14 3 TYR C C 175.04 0.09 1 - 15 3 TYR CA C 56.93 0.05 1 - 16 3 TYR CB C 43.51 0.09 1 - 17 3 TYR CD1 C 133.57 0.13 3 - 18 3 TYR CD2 C 133.57 0.13 3 - 19 3 TYR CE1 C 118.72 0.10 3 - 20 3 TYR CE2 C 118.72 0.10 3 - 21 3 TYR CG C 129.99 0.48 1 - 22 3 TYR CZ C 158.24 0.09 1 - 23 3 TYR N N 120.83 0.07 1 - 24 4 LYS C C 172.84 0.11 1 - 25 4 LYS CA C 55.19 0.05 1 - 26 4 LYS CB C 36.03 0.01 1 - 27 4 LYS CD C 29.01 0.05 1 - 28 4 LYS CE C 42.23 0.01 1 - 29 4 LYS CG C 25.78 0.05 1 - 30 4 LYS N N 124.27 0.08 1 - 31 4 LYS NZ N 32.65 0.03 1 - 32 5 LEU C C 174.21 0.03 1 - 33 5 LEU CA C 52.99 0.08 1 - 34 5 LEU CB C 42.75 0.06 1 - 35 5 LEU CD1 C 25.44 0.01 2 - 36 5 LEU CD2 C 25.03 0.04 2 - 37 5 LEU CG C 26.98 0.07 1 - 38 5 LEU N N 127.17 0.05 1 - 39 6 VAL C C 174.54 0.07 1 - 40 6 VAL CA C 61.75 0.03 1 - 41 6 VAL CB C 32.60 0.07 1 - 42 6 VAL CG1 C 21.50 0.04 2 - 43 6 VAL CG2 C 21.09 0.03 2 - 44 6 VAL N N 127.91 0.04 1 - 45 7 ILE C C 174.32 0.09 1 - 46 7 ILE CA C 60.10 0.05 1 - 47 7 ILE CB C 40.65 0.17 1 - 48 7 ILE CD1 C 15.72 0.02 1 - 49 7 ILE CG1 C 28.44 0.05 1 - 50 7 ILE CG2 C 18.80 0.06 1 - 51 7 ILE N N 126.30 0.06 1 - 52 8 ASN C C 175.61 0.13 1 - 53 8 ASN CA C 50.59 0.04 1 - 54 8 ASN CB C 38.57 0.07 1 - 55 8 ASN CG C 176.67 0.04 1 - 56 8 ASN N N 127.74 0.07 1 - 57 8 ASN ND2 N 111.76 0.08 1 - 58 9 GLY C C 173.14 0.10 1 - 59 9 GLY CA C 44.04 0.03 1 - 60 9 GLY N N 110.86 0.05 1 - 61 10 LYS C C 178.93 0.07 1 - 62 10 LYS CA C 58.97 0.04 1 - 63 10 LYS CB C 32.35 0.02 1 - 64 10 LYS CD C 28.83 0.08 1 - 65 10 LYS CE C 44.13 0.07 1 - 66 10 LYS CG C 25.16 0.11 1 - 67 10 LYS N N 119.81 0.08 1 - 68 10 LYS NZ N 32.83 0.05 1 - 69 11 THR C C 172.63 0.06 1 - 70 11 THR CA C 61.92 0.04 1 - 71 11 THR CB C 69.38 0.06 1 - 72 11 THR CG2 C 21.85 0.03 1 - 73 11 THR N N 106.68 0.05 1 - 74 12 LEU C C 173.97 0.08 1 - 75 12 LEU CA C 54.39 0.13 1 - 76 12 LEU CB C 42.53 0.04 1 - 77 12 LEU CD1 C 25.15 0.05 2 - 78 12 LEU CD2 C 24.24 0.03 2 - 79 12 LEU CG C 28.20 0.04 1 - 80 12 LEU N N 128.65 0.05 1 - 81 13 LYS C C 175.61 0.09 1 - 82 13 LYS CA C 53.84 0.06 1 - 83 13 LYS CB C 39.31 0.05 1 - 84 13 LYS CD C 30.43 0.05 1 - 85 13 LYS CE C 42.85 0.03 1 - 86 13 LYS CG C 26.95 0.06 1 - 87 13 LYS N N 122.01 0.10 1 - 88 13 LYS NZ N 30.71 0.04 1 - 89 14 GLY C C 170.77 0.10 1 - 90 14 GLY CA C 44.55 0.07 1 - 91 14 GLY N N 105.60 0.04 1 - 92 15 GLU C C 173.29 0.09 1 - 93 15 GLU CA C 53.65 0.03 1 - 94 15 GLU CB C 35.27 0.07 1 - 95 15 GLU CD C 182.88 0.05 1 - 96 15 GLU CG C 36.67 0.11 1 - 97 15 GLU N N 121.69 0.04 1 - 98 16 THR C C 172.31 0.07 1 - 99 16 THR CA C 60.43 0.10 1 - 100 16 THR CB C 69.91 0.05 1 - 101 16 THR CG2 C 19.58 0.02 1 - 102 16 THR N N 113.47 0.04 1 - 103 17 THR C C 172.10 0.06 1 - 104 17 THR CA C 59.03 0.05 1 - 105 17 THR CB C 71.88 0.05 1 - 106 17 THR CG2 C 20.48 0.04 1 - 107 17 THR N N 113.94 0.06 1 - 108 18 THR C C 171.29 0.04 1 - 109 18 THR CA C 61.47 0.06 1 - 110 18 THR CB C 70.24 0.06 1 - 111 18 THR CG2 C 18.80 0.06 1 - 112 18 THR N N 115.36 0.05 1 - 113 19 LYS C C 175.76 0.14 1 - 114 19 LYS CA C 55.48 0.08 1 - 115 19 LYS CB C 33.75 0.07 1 - 116 19 LYS CD C 29.56 0.02 1 - 117 19 LYS CE C 42.20 0.01 1 - 118 19 LYS CG C 25.84 0.07 1 - 119 19 LYS N N 126.28 0.08 1 - 120 19 LYS NZ N 32.95 0.13 1 - 121 20 ALA C C 177.18 0.05 1 - 122 20 ALA CA C 51.07 0.05 1 - 123 20 ALA CB C 23.40 0.03 1 - 124 20 ALA N N 124.86 0.08 1 - 125 21 VAL C C 174.39 0.06 1 - 126 21 VAL CA C 63.15 0.06 1 - 127 21 VAL CB C 32.28 0.05 1 - 128 21 VAL CG1 C 23.47 0.06 2 - 129 21 VAL CG2 C 21.71 0.08 2 - 130 21 VAL N N 116.63 0.12 1 - 131 22 ASP C C 174.59 0.09 1 - 132 22 ASP CA C 52.42 0.07 1 - 133 22 ASP CB C 42.47 0.04 1 - 134 22 ASP CG C 179.63 0.05 1 - 135 22 ASP N N 115.11 0.04 1 - 136 23 ALA C C 179.23 0.11 1 - 137 23 ALA CA C 54.59 0.09 1 - 138 23 ALA CB C 18.06 0.06 1 - 139 23 ALA N N 121.56 0.06 1 - 140 24 GLU C C 178.60 0.09 1 - 141 24 GLU CA C 59.21 0.06 1 - 142 24 GLU CB C 29.10 0.02 1 - 143 24 GLU CD C 183.04 0.01 1 - 144 24 GLU CG C 36.38 0.04 1 - 145 24 GLU N N 119.36 0.04 1 - 146 25 THR C C 176.54 0.06 1 - 147 25 THR CA C 67.04 0.08 1 - 148 25 THR CB C 68.01 0.03 1 - 149 25 THR CG2 C 22.05 0.05 1 - 150 25 THR N N 117.49 0.04 1 - 151 26 ALA C C 176.73 0.19 1 - 152 26 ALA CA C 54.81 0.09 1 - 153 26 ALA CB C 17.50 0.04 1 - 154 26 ALA N N 124.51 0.07 1 - 155 27 GLU C C 177.68 0.12 1 - 156 27 GLU CA C 59.48 0.06 1 - 157 27 GLU CB C 29.11 0.03 1 - 158 27 GLU CD C 181.41 0.11 1 - 159 27 GLU CG C 35.91 0.03 1 - 160 27 GLU N N 117.52 0.06 1 - 161 28 LYS C C 178.89 0.11 1 - 162 28 LYS CA C 59.58 0.04 1 - 163 28 LYS CB C 32.41 0.05 1 - 164 28 LYS CD C 29.26 0.08 1 - 165 28 LYS CE C 42.22 0.01 1 - 166 28 LYS CG C 25.62 0.03 1 - 167 28 LYS N N 117.47 0.07 1 - 168 28 LYS NZ N 32.53 0.01 1 - 169 29 ALA C C 180.92 0.08 1 - 170 29 ALA CA C 54.78 0.05 1 - 171 29 ALA CB C 17.93 0.03 1 - 172 29 ALA N N 121.82 0.07 1 - 173 30 PHE C C 178.42 0.03 1 - 174 30 PHE CA C 57.32 0.07 1 - 175 30 PHE CB C 37.52 0.03 1 - 176 30 PHE CD1 C 130.64 0.20 3 - 177 30 PHE CD2 C 130.64 0.20 3 - 178 30 PHE CE1 C 130.48 0.22 3 - 179 30 PHE CE2 C 130.48 0.22 3 - 180 30 PHE CG C 137.93 0.34 1 - 181 30 PHE N N 118.06 0.05 1 - 182 31 LYS C C 180.02 0.08 1 - 183 31 LYS CA C 60.24 0.03 1 - 184 31 LYS CB C 31.96 0.03 1 - 185 31 LYS CD C 29.37 0.04 1 - 186 31 LYS CE C 41.05 0.05 1 - 187 31 LYS CG C 26.81 0.07 1 - 188 31 LYS N N 121.88 0.06 1 - 189 31 LYS NZ N 31.87 0.03 1 - 190 32 GLN C C 176.86 0.15 1 - 191 32 GLN CA C 59.42 0.08 1 - 192 32 GLN CB C 28.22 0.05 1 - 193 32 GLN CD C 180.25 0.08 1 - 194 32 GLN CG C 33.90 0.16 1 - 195 32 GLN N N 121.14 0.06 1 - 196 32 GLN NE2 N 112.20 0.07 1 - 197 33 TYR C C 178.36 0.10 1 - 198 33 TYR CA C 61.52 0.07 1 - 199 33 TYR CB C 37.35 0.06 1 - 200 33 TYR CD1 C 133.01 0.14 3 - 201 33 TYR CD2 C 133.01 0.14 3 - 202 33 TYR CE1 C 118.94 0.08 3 - 203 33 TYR CE2 C 118.94 0.08 3 - 204 33 TYR CG C 130.35 0.17 1 - 205 33 TYR CZ C 158.64 0.14 1 - 206 33 TYR N N 120.70 0.04 1 - 207 34 ALA C C 178.88 0.15 1 - 208 34 ALA CA C 55.91 0.04 1 - 209 34 ALA CB C 18.00 0.03 1 - 210 34 ALA N N 121.97 0.06 1 - 211 35 ASN C C 178.29 0.04 1 - 212 35 ASN CA C 57.50 0.06 1 - 213 35 ASN CB C 40.17 0.08 1 - 214 35 ASN CG C 176.77 0.03 1 - 215 35 ASN N N 116.65 0.06 1 - 216 35 ASN ND2 N 119.10 0.05 1 - 217 36 ASP C C 175.93 0.02 1 - 218 36 ASP CA C 56.62 0.12 1 - 219 36 ASP CB C 39.40 0.13 1 - 220 36 ASP CG C 177.61 0.06 1 - 221 36 ASP N N 118.49 0.06 1 - 222 37 ASN C C 174.22 0.11 1 - 223 37 ASN CA C 53.35 0.04 1 - 224 37 ASN CB C 40.23 0.08 1 - 225 37 ASN CG C 177.28 0.05 1 - 226 37 ASN N N 114.12 0.13 1 - 227 37 ASN ND2 N 116.58 0.03 1 - 228 38 GLY C C 173.91 0.09 1 - 229 38 GLY CA C 47.07 0.05 1 - 230 38 GLY N N 107.89 0.17 1 - 231 39 VAL C C 175.08 0.08 1 - 232 39 VAL CA C 61.76 0.03 1 - 233 39 VAL CB C 32.06 0.05 1 - 234 39 VAL CG1 C 22.24 0.04 2 - 235 39 VAL CG2 C 21.41 0.03 2 - 236 39 VAL N N 122.05 0.06 1 - 237 40 ASP C C 174.43 0.06 1 - 238 40 ASP CA C 52.79 0.03 1 - 239 40 ASP CB C 41.38 0.05 1 - 240 40 ASP CG C 180.60 0.12 1 - 241 40 ASP N N 132.19 0.05 1 - 242 41 GLY C C 172.86 0.09 1 - 243 41 GLY CA C 44.73 0.07 1 - 244 41 GLY N N 108.38 0.04 1 - 245 42 VAL C C 176.35 0.09 1 - 246 42 VAL CA C 59.59 0.04 1 - 247 42 VAL CB C 33.53 0.04 1 - 248 42 VAL CG1 C 22.64 0.04 2 - 249 42 VAL CG2 C 19.12 0.04 2 - 250 42 VAL N N 111.89 0.05 1 - 251 43 TRP C C 178.38 0.10 1 - 252 43 TRP CA C 58.02 0.04 1 - 253 43 TRP CB C 34.14 0.09 1 - 254 43 TRP CD1 C 126.37 0.01 1 - 255 43 TRP CD2 C 130.19 0.11 1 - 256 43 TRP CE2 C 138.76 0.12 1 - 257 43 TRP CE3 C 119.52 0.07 1 - 258 43 TRP CG C 112.26 0.09 1 - 259 43 TRP CH2 C 123.13 0.15 1 - 260 43 TRP CZ2 C 114.74 0.02 1 - 261 43 TRP CZ3 C 120.82 0.11 1 - 262 43 TRP N N 122.97 0.06 1 - 263 43 TRP NE1 N 130.86 0.08 1 - 264 44 THR C C 174.32 0.09 1 - 265 44 THR CA C 60.53 0.03 1 - 266 44 THR CB C 73.00 0.03 1 - 267 44 THR CG2 C 21.05 0.02 1 - 268 44 THR N N 111.27 0.05 1 - 269 45 TYR C C 172.41 0.09 1 - 270 45 TYR CA C 57.97 0.08 1 - 271 45 TYR CB C 42.22 0.04 1 - 272 45 TYR CD1 C 132.45 0.12 3 - 273 45 TYR CD2 C 132.45 0.12 3 - 274 45 TYR CE1 C 117.57 0.15 3 - 275 45 TYR CE2 C 117.57 0.15 3 - 276 45 TYR CG C 128.72 0.13 1 - 277 45 TYR CZ C 157.60 0.14 1 - 278 45 TYR N N 117.39 0.06 1 - 279 46 ASP C C 176.41 0.11 1 - 280 46 ASP CA C 51.07 0.06 1 - 281 46 ASP CB C 42.65 0.06 1 - 282 46 ASP CG C 179.88 0.15 1 - 283 46 ASP N N 126.64 0.09 1 - 284 47 ASP C C 177.37 0.09 1 - 285 47 ASP CA C 55.20 0.02 1 - 286 47 ASP CB C 43.02 0.06 1 - 287 47 ASP CG C 179.33 0.04 1 - 288 47 ASP N N 123.38 0.03 1 - 289 48 ALA C C 179.11 0.07 1 - 290 48 ALA CA C 54.13 0.03 1 - 291 48 ALA CB C 19.06 0.04 1 - 292 48 ALA N N 118.76 0.05 1 - 293 49 THR C C 175.88 0.09 1 - 294 49 THR CA C 59.92 0.05 1 - 295 49 THR CB C 70.11 0.04 1 - 296 49 THR CG2 C 21.52 0.04 1 - 297 49 THR N N 101.89 0.04 1 - 298 50 LYS C C 175.08 0.09 1 - 299 50 LYS CA C 55.54 0.05 1 - 300 50 LYS CB C 27.53 0.06 1 - 301 50 LYS CD C 27.76 0.16 1 - 302 50 LYS CE C 43.67 0.17 1 - 303 50 LYS CG C 24.99 0.08 1 - 304 50 LYS N N 120.10 0.04 1 - 305 50 LYS NZ N 32.83 0.05 1 - 306 51 THR C C 174.27 0.13 1 - 307 51 THR CA C 62.39 0.03 1 - 308 51 THR CB C 72.08 0.03 1 - 309 51 THR CG2 C 21.28 0.08 1 - 310 51 THR N N 111.41 0.08 1 - 311 52 PHE C C 175.21 0.08 1 - 312 52 PHE CA C 56.85 0.04 1 - 313 52 PHE CB C 42.94 0.17 1 - 314 52 PHE CD1 C 132.20 0.05 3 - 315 52 PHE CD2 C 132.20 0.05 3 - 316 52 PHE CE1 C 130.72 0.18 3 - 317 52 PHE CE2 C 130.72 0.18 3 - 318 52 PHE CG C 140.05 0.06 1 - 319 52 PHE N N 130.81 0.04 1 - 320 53 THR C C 172.24 0.06 1 - 321 53 THR CA C 60.69 0.05 1 - 322 53 THR CB C 71.82 0.26 1 - 323 53 THR CG2 C 20.15 0.06 1 - 324 53 THR N N 113.66 0.03 1 - 325 54 VAL C C 172.47 0.13 1 - 326 54 VAL CA C 57.95 0.05 1 - 327 54 VAL CB C 32.53 0.07 1 - 328 54 VAL CG1 C 21.78 0.03 2 - 329 54 VAL CG2 C 20.03 0.03 2 - 330 54 VAL N N 119.99 0.07 1 - 331 55 THR C C 173.16 0.05 1 - 332 55 THR CA C 60.94 0.05 1 - 333 55 THR CB C 71.77 0.06 1 - 334 55 THR CG2 C 22.30 0.07 1 - 335 55 THR N N 122.77 0.08 1 - 336 56 GLU C C 179.88 0.14 1 - 337 56 GLU CA C 57.45 0.03 1 - 338 56 GLU CB C 33.45 0.04 1 - 339 56 GLU CD C 183.03 0.10 1 - 340 56 GLU CG C 38.72 0.11 1 - 341 56 GLU N N 130.10 0.06 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr15350.str.corr b/train_model/shifts/bmr15350.str.corr deleted file mode 100644 index 7c162c0..0000000 --- a/train_model/shifts/bmr15350.str.corr +++ /dev/null @@ -1,1564 +0,0 @@ -data_15350 - -#Corrected using PDB structure: 2GSVB -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 9 Y HA 4.70 3.90 -# 23 S HA 3.95 4.83 -# 60 D HA 3.60 4.53 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#0.07 -0.53 0.12 N/A -0.36 -0.04 -# -#bmr15350.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr15350.str file): -#HA CA CB CO N HN -#N/A -0.21 -0.21 N/A -0.36 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 +/-0.21 +/-0.18 N/A +/-0.39 +/-0.07 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.752 0.963 0.996 N/A 0.778 0.583 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.117 0.838 0.731 N/A 1.551 0.267 -# -#*Note: CA and CB offsets differences were greater than 0.5ppm, -# Please check for possible misassignment or deuterate effects - - -save_entry_information - _Saveframe_category entry_information - - _Entry_title "Northeast Structural Genomics Target SR478" - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Macnaughtan Megan A. . - 2 Weldeghiorghis Thomas . . - 3 Wang Xu . . - 4 Bansal Sonal . . - 5 Tian Fang . . - 6 Wang Dongyan . . - 7 Janjua Haleema . . - 8 Cunningham Kellie . . - 9 Ma Li-Chung . . - 10 Xiao Rong . . - 11 Liu Jinfeng . . - 12 Baran Michael . . - 13 Swapna G. "V. T." . - 14 Acton Thomas B. . - 15 Rost Burkhard . . - 16 Montelione Gaetano T. . - 17 Prestegard James H. . - - stop_ - - _BMRB_accession_number 15350 - _BMRB_flat_file_name bmr15350.str - _Entry_type new - _Submission_date 2007-06-29 - _Accession_date 2007-06-29 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details "Solution Structure of B. subtilis protein SR478" - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - RDCs 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - "1H chemical shifts" 421 - "13C chemical shifts" 244 - "15N chemical shifts" 72 - "residual dipolar couplings" 52 - - stop_ - -save_ - - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -NMR Structure of the Bacillus subtilis Protein YvfG, Northeast Structural Genomics Target SR478 -; - _Citation_status "in preparation" - _Citation_type journal - _PubMed_ID ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Macnaughtan Megan A. . - 2 Weldeghiorghis Thomas . . - 3 Wang Xu . . - 4 Bansal Sonal . . - 5 Tian Fang . . - 6 Wang Dongyan . . - 7 Janjua Haleema . . - 8 Cunningham Kellie . . - 9 Ma Li-Chung . . - 10 Xiao Rong . . - 11 Liu Jinfeng . . - 12 Baran Michael . . - 13 Swapna G. "V. T." . - 14 Acton Thomas B. . - 15 Rost Burkhard . . - 16 Montelione Gaetano T. . - 17 Prestegard James H. . - - stop_ - - _Journal_abbreviation "Not known" - _Journal_volume ? - _Journal_issue ? - _Journal_CSD ? - _Page_first ? - _Page_last ? - _Year ? - -save_ - - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name "sr478 dimer" - - loop_ - _Mol_system_component_name - _Mol_label - - "SR478, subunit 1" $SR478 - "SR478, subunit 2" $SR478 - - stop_ - - _System_physical_state native - _System_oligomer_state dimer - _System_paramagnetic no - -save_ - - -save_SR478 - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common SR478 - _Molecular_mass 9556.924 - _Mol_thiol_state "not present" - _Residue_count 80 - _Mol_residue_sequence -; -MSELFSVPYFIENLKQHIEM -NQSEDKIHAMNSYYRSVVST -LVQDQLTKNAVVLKRIQHLD -EAYNKVKRGESKLEHHHHHH -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 SER 3 GLU 4 LEU 5 PHE - 6 SER 7 VAL 8 PRO 9 TYR 10 PHE - 11 ILE 12 GLU 13 ASN 14 LEU 15 LYS - 16 GLN 17 HIS 18 ILE 19 GLU 20 MET - 21 ASN 22 GLN 23 SER 24 GLU 25 ASP - 26 LYS 27 ILE 28 HIS 29 ALA 30 MET - 31 ASN 32 SER 33 TYR 34 TYR 35 ARG - 36 SER 37 VAL 38 VAL 39 SER 40 THR - 41 LEU 42 VAL 43 GLN 44 ASP 45 GLN - 46 LEU 47 THR 48 LYS 49 ASN 50 ALA - 51 VAL 52 VAL 53 LEU 54 LYS 55 ARG - 56 ILE 57 GLN 58 HIS 59 LEU 60 ASP - 61 GLU 62 ALA 63 TYR 64 ASN 65 LYS - 66 VAL 67 LYS 68 ARG 69 GLY 70 GLU - 71 SER 72 LYS 73 LEU 74 GLU 75 HIS - 76 HIS 77 HIS 78 HIS 79 HIS 80 HIS - - stop_ - -save_ - - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $SR478 "Bacillus subtilis" 1423 Bacteria ? Bacillus subtilis - - stop_ - -save_ - - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $SR478 "recombinant technology" ? Escherichia coli ? pET21 - - stop_ - -save_ - - -save_sample_1_NC - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $SR478 0.9 mM "[U-13C; U-15N]" - Tris 10 mM "natural abundance" - "Sodium chloride" 100 mM "natural abundance" - "Sodium azide" 0.02 % "natural abundance" - - stop_ - -save_ - - -save_sample_2_NC-14N - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $SR478 0.5 mM "[U-13C; U-15N]" - SR478 0.5 mM "natural abundance" - Tris 10 mM "natural abundance" - "Sodium chloride" 100 mM "natural abundance" - "Sodium azide" 0.02 % "natural abundance" - - stop_ - -save_ - - -save_sample_3_NC5 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $SR478 0.9 mM "[U-5% 13C; U-15N]" - Tris 10 mM "natural abundance" - "Sodium chloride" 100 mM "natural abundance" - "Sodium azide" 0.02 % "natural abundance" - - stop_ - -save_ - - -save_sample_4_NC5-PEG - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $SR478 0.6 mM "[U-5% 13C; U-15N]" - Tris 10 mM "natural abundance" - "Sodium chloride" 100 mM "natural abundance" - "Sodium azide" 0.02 % "natural abundance" - "Pentaethyleneglycol monodecyl ether/hexanol" 4 % "natural abundance" - - stop_ - -save_ - - -save_VNMRJ - _Saveframe_category software - - _Name VNMRJ - - loop_ - _Vendor - _Address - _Electronic_address - - Varian ? ? - - stop_ - - loop_ - _Task - - collection - - stop_ - -save_ - - -save_NMRPipe - _Saveframe_category software - - _Name NMRPipe - - loop_ - _Vendor - _Address - _Electronic_address - - "Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax" ? ? - - stop_ - - loop_ - _Task - - processing - - stop_ - -save_ - - -save_NMRDraw - _Saveframe_category software - - _Name NMRDraw - - loop_ - _Vendor - _Address - _Electronic_address - - "Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax" ? ? - - stop_ - - loop_ - _Task - - processing - - stop_ - -save_ - - -save_CYANA - _Saveframe_category software - - _Name CYANA - - loop_ - _Vendor - _Address - _Electronic_address - - "Guntert, Mumenthaler and Wuthrich" ? ? - - stop_ - - loop_ - _Task - - "chemical shift assignment" - "data analysis" - refinement - - stop_ - -save_ - - -save_X-PLOR_NIH - _Saveframe_category software - - _Name X-PLOR_NIH - - loop_ - _Vendor - _Address - _Electronic_address - - "Schwieters, Kuszewski, Tjandra and Clore" ? ? - - stop_ - - loop_ - _Task - - refinement - "structure solution" - - stop_ - -save_ - - -save_TALOS - _Saveframe_category software - - _Name TALOS - - loop_ - _Vendor - _Address - _Electronic_address - - "Cornilescu, Delaglio and Bax" ? ? - - stop_ - - loop_ - _Task - - "data analysis" - - stop_ - -save_ - - -save_PSVS - _Saveframe_category software - - _Name PSVS - - loop_ - _Vendor - _Address - _Electronic_address - - "Bhattacharya and Montelione" ? ? - - stop_ - - loop_ - _Task - - "data analysis" - - stop_ - -save_ - - -save_Smartnotebook - _Saveframe_category software - - _Name Smartnotebook - - loop_ - _Vendor - _Address - _Electronic_address - - "(Smartnotebook) Slupsky, Boyko, Booth, and Sykes" ? ? - - stop_ - - loop_ - _Task - - "chemical shift assignment" - - stop_ - -save_ - - -save_NMRView - _Saveframe_category software - - _Name NMRView - - loop_ - _Vendor - _Address - _Electronic_address - - "Johnson, One Moon Scientific" ? ? - - stop_ - - loop_ - _Task - - "peak picking" - "chemical shift assignment" - - stop_ - -save_ - - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model INOVA - _Field_strength 600 - -save_ - - -save_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model INOVA - _Field_strength 800 - -save_ - - -save_spectrometer_3 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model INOVA - _Field_strength 900 - -save_ - - -save_2D_1H-15N_HSQC_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "2D 1H-15N HSQC" - _Sample_label $sample_1_NC - -save_ - - -save_3D_HNCO_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "3D HNCO" - _Sample_label $sample_1_NC - -save_ - - -save_3D_HNCACB_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "3D HNCACB" - _Sample_label $sample_1_NC - -save_ - - -save_2D_1H-13C_HSQC_ALIPH_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "2D 1H-13C HSQC ALIPH" - _Sample_label $sample_1_NC - -save_ - - -save_2D_1H-13C_HSQC_ALIPH_13C-Coupled_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "2D 1H-13C HSQC ALIPH 13C-Coupled" - _Sample_label $sample_3_NC5 - -save_ - - -save_3D_HCCH-TOCSY_6 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "3D HCCH-TOCSY" - _Sample_label $sample_1_NC - -save_ - - -save_3D_CBCA(CO)NH_7 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "3D CBCA(CO)NH" - _Sample_label $sample_1_NC - -save_ - - -save_3D_1H-13C_NOESY_ALIPH_8 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "3D 1H-13C NOESY ALIPH" - _Sample_label $sample_1_NC - -save_ - - -save_3D_1H-13C_NOESY_ALIPH_NC-14N_9 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "3D 1H-13C NOESY ALIPH NC-14N" - _Sample_label $sample_2_NC-14N - -save_ - - -save_3D_1H-15N_NOESY_10 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "3D 1H-15N NOESY" - _Sample_label $sample_1_NC - -save_ - - -save_3D_H(CCO)NH_11 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "3D H(CCO)NH" - _Sample_label $sample_1_NC - -save_ - - -save_3D_C(CO)NH_12 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "3D C(CO)NH" - _Sample_label $sample_1_NC - -save_ - - -save_3D_1H-13C_NOESY_AROMATIC_13 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "3D 1H-13C NOESY AROMATIC" - _Sample_label $sample_1_NC - -save_ - - -save_2D_1H-13C_HSQC_AROMATIC_14 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "2D 1H-13C HSQC AROMATIC" - _Sample_label $sample_1_NC - -save_ - - -save_2D_1H-15N_HSQC_NH2_15 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "2D 1H-15N HSQC NH2" - _Sample_label $sample_1_NC - -save_ - - -save_2D_1H-15N_HSQC_RDC_16 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "2D 1H-15N HSQC RDC" - _Sample_label $sample_4_NC5-PEG - -save_ - - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 298 ? K - pH 6.5 ? pH - pressure 1 ? atm - - stop_ - -save_ - - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 "methyl protons" ppm 0.00 internal direct ? ? ? 1.000000000 - DSS C 13 "methyl protons" ppm 0.00 n/a indirect ? ? ? 0.251449530 - DSS N 15 "methyl protons" ppm 0.00 n/a indirect ? ? ? 0.101329118 - - stop_ - -save_ - - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Software_label - - $VNMRJ - $NMRPipe - $NMRDraw - $Smartnotebook - $NMRView - - stop_ - - loop_ - _Sample_label - - $sample_1_NC - $sample_3_NC5 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name "SR478, subunit 1" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 MET HE H 1.90 0.05 1 - 2 1 MET CE C 16.30 0.5 1 - 3 2 SER HA H 4.10 0.05 1 - 4 2 SER HB2 H 3.74 0.05 2 - 5 2 SER HB3 H 3.94 0.05 2 - 6 2 SER CA C 57.27 0.5 1 - 7 2 SER CB C 62.93 0.5 1 - 8 3 GLU H H 8.78 0.05 1 - 9 3 GLU HA H 4.15 0.05 1 - 10 3 GLU HG2 H 2.26 0.05 2 - 11 3 GLU CA C 55.59 0.5 1 - 12 3 GLU CB C 30.01 0.5 1 - 13 3 GLU CG C 35.74 0.5 1 - 14 3 GLU N N 121.77 0.5 1 - 15 4 LEU H H 8.51 0.05 1 - 16 4 LEU HA H 2.58 0.05 1 - 17 4 LEU HB2 H 0.47 0.05 2 - 18 4 LEU HB3 H 1.07 0.05 2 - 19 4 LEU HD1 H 0.27 0.05 2 - 20 4 LEU HD2 H 0.37 0.05 2 - 21 4 LEU HG H 0.48 0.05 1 - 22 4 LEU CA C 56.63 0.5 1 - 23 4 LEU CB C 41.34 0.5 1 - 24 4 LEU CD1 C 23.61 0.5 1 - 25 4 LEU CD2 C 24.16 0.5 1 - 26 4 LEU CG C 25.84 0.5 1 - 27 4 LEU N N 127.85 0.5 1 - 28 5 PHE HB2 H 3.43 0.05 2 - 29 5 PHE CB C 35.83 0.5 1 - 30 6 SER H H 7.45 0.05 1 - 31 6 SER HA H 4.29 0.05 1 - 32 6 SER HB2 H 3.67 0.05 2 - 33 6 SER HB3 H 3.86 0.05 2 - 34 6 SER CA C 57.84 0.5 1 - 35 6 SER CB C 65.56 0.5 1 - 36 6 SER N N 113.64 0.5 1 - 37 7 VAL H H 9.20 0.05 1 - 38 7 VAL HA H 4.07 0.05 1 - 39 7 VAL HB H 2.32 0.05 1 - 40 7 VAL HG1 H 0.99 0.05 2 - 41 7 VAL HG2 H 1.22 0.05 2 - 42 7 VAL CA C 69.61 0.5 1 - 43 7 VAL CB C 29.23 0.5 1 - 44 7 VAL CG1 C 21.01 0.5 1 - 45 7 VAL CG2 C 23.03 0.5 1 - 46 7 VAL N N 119.56 0.5 1 - 47 8 PRO HA H 4.20 0.05 1 - 48 8 PRO HB2 H 2.20 0.05 2 - 49 8 PRO CA C 66.07 0.5 1 - 50 8 PRO CB C 30.74 0.5 1 - 51 9 TYR H H 7.26 0.05 1 - 52 9 TYR HA H 4.63 0.05 1 - 53 9 TYR HB2 H 3.00 0.05 2 - 54 9 TYR HD1 H 6.36 0.05 3 - 55 9 TYR HE1 H 6.56 0.05 3 - 56 9 TYR CA C 60.59 0.5 1 - 57 9 TYR CB C 37.59 0.5 1 - 58 9 TYR CD1 C 132.49 0.5 3 - 59 9 TYR CE1 C 118.79 0.5 3 - 60 9 TYR N N 118.32 0.5 1 - 61 10 PHE H H 8.50 0.05 1 - 62 10 PHE HA H 4.63 0.05 1 - 63 10 PHE HB2 H 3.16 0.05 2 - 64 10 PHE HD1 H 6.92 0.05 3 - 65 10 PHE HE1 H 7.30 0.05 3 - 66 10 PHE HZ H 7.87 0.05 1 - 67 10 PHE CA C 61.99 0.5 1 - 68 10 PHE CB C 39.50 0.5 1 - 69 10 PHE CD1 C 130.19 0.5 3 - 70 10 PHE CE1 C 131.49 0.5 3 - 71 10 PHE CZ C 132.39 0.5 1 - 72 10 PHE N N 120.77 0.5 1 - 73 11 ILE H H 8.99 0.05 1 - 74 11 ILE HA H 3.52 0.05 1 - 75 11 ILE HB H 1.99 0.05 1 - 76 11 ILE HD1 H 0.88 0.05 1 - 77 11 ILE HG12 H 0.83 0.05 1 - 78 11 ILE HG2 H 0.84 0.05 1 - 79 11 ILE CA C 67.03 0.5 1 - 80 11 ILE CB C 37.76 0.5 1 - 81 11 ILE CD1 C 14.29 0.5 1 - 82 11 ILE CG1 C 21.15 0.5 1 - 83 11 ILE CG2 C 16.15 0.5 1 - 84 11 ILE N N 122.32 0.5 1 - 85 12 GLU H H 7.99 0.05 1 - 86 12 GLU HA H 3.94 0.05 1 - 87 12 GLU HB2 H 1.91 0.05 2 - 88 12 GLU HB3 H 2.06 0.05 2 - 89 12 GLU HG2 H 2.26 0.05 2 - 90 12 GLU CA C 58.99 0.5 1 - 91 12 GLU CB C 28.70 0.5 1 - 92 12 GLU CG C 35.38 0.5 1 - 93 12 GLU N N 117.48 0.5 1 - 94 13 ASN H H 7.75 0.05 1 - 95 13 ASN HA H 4.27 0.05 1 - 96 13 ASN HB2 H 2.37 0.05 2 - 97 13 ASN HB3 H 2.61 0.05 2 - 98 13 ASN CA C 56.96 0.5 1 - 99 13 ASN CB C 39.64 0.5 1 - 100 13 ASN N N 117.14 0.5 1 - 101 14 LEU H H 8.93 0.05 1 - 102 14 LEU HA H 3.52 0.05 1 - 103 14 LEU HB2 H 2.32 0.05 2 - 104 14 LEU HB3 H 1.18 0.05 2 - 105 14 LEU HD1 H 0.96 0.05 2 - 106 14 LEU HD2 H 1.15 0.05 2 - 107 14 LEU HG H 1.83 0.05 1 - 108 14 LEU CA C 59.09 0.5 1 - 109 14 LEU CB C 42.65 0.5 1 - 110 14 LEU CD1 C 25.93 0.5 1 - 111 14 LEU CD2 C 26.65 0.5 1 - 112 14 LEU CG C 26.19 0.5 1 - 113 14 LEU N N 123.93 0.5 1 - 114 15 LYS H H 8.21 0.05 1 - 115 15 LYS HA H 3.86 0.05 1 - 116 15 LYS HB2 H 1.83 0.05 2 - 117 15 LYS CA C 60.48 0.5 1 - 118 15 LYS CB C 31.73 0.5 1 - 119 15 LYS CD C 29.20 0.5 1 - 120 15 LYS CE C 41.64 0.5 1 - 121 15 LYS CG C 25.96 0.5 1 - 122 15 LYS N N 117.22 0.5 1 - 123 16 GLN H H 7.99 0.05 1 - 124 16 GLN HA H 4.01 0.05 1 - 125 16 GLN HG2 H 2.28 0.05 2 - 126 16 GLN HG3 H 2.45 0.05 2 - 127 16 GLN CA C 58.70 0.5 1 - 128 16 GLN CB C 28.20 0.5 1 - 129 16 GLN CG C 33.80 0.5 1 - 130 16 GLN N N 118.09 0.5 1 - 131 17 HIS H H 7.93 0.05 1 - 132 17 HIS HA H 4.02 0.05 1 - 133 17 HIS HB2 H 3.21 0.05 2 - 134 17 HIS HB3 H 2.92 0.05 2 - 135 17 HIS CA C 60.41 0.5 1 - 136 17 HIS CB C 28.06 0.5 1 - 137 17 HIS N N 116.94 0.5 1 - 138 18 ILE H H 8.09 0.05 1 - 139 18 ILE HA H 3.53 0.05 1 - 140 18 ILE HB H 0.91 0.05 1 - 141 18 ILE HD1 H 0.76 0.05 1 - 142 18 ILE HG12 H 1.74 0.05 1 - 143 18 ILE HG13 H 1.93 0.05 1 - 144 18 ILE HG2 H 0.89 0.05 1 - 145 18 ILE CA C 65.44 0.5 1 - 146 18 ILE CB C 38.57 0.5 1 - 147 18 ILE CD1 C 14.59 0.5 1 - 148 18 ILE CG1 C 25.51 0.5 1 - 149 18 ILE CG2 C 17.01 0.5 1 - 150 18 ILE N N 119.98 0.5 1 - 151 19 GLU H H 7.69 0.05 1 - 152 19 GLU HA H 3.98 0.05 1 - 153 19 GLU HG2 H 2.39 0.05 2 - 154 19 GLU CA C 58.31 0.5 1 - 155 19 GLU CB C 29.18 0.5 1 - 156 19 GLU CG C 35.79 0.5 1 - 157 19 GLU N N 117.65 0.5 1 - 158 20 MET H H 7.74 0.05 1 - 159 20 MET HA H 4.31 0.05 1 - 160 20 MET HB2 H 1.95 0.05 2 - 161 20 MET HB3 H 2.12 0.05 2 - 162 20 MET HE H 1.94 0.05 1 - 163 20 MET HG2 H 2.56 0.05 2 - 164 20 MET HG3 H 2.66 0.05 2 - 165 20 MET CA C 56.49 0.5 1 - 166 20 MET CB C 33.06 0.5 1 - 167 20 MET CE C 16.42 0.5 1 - 168 20 MET CG C 31.89 0.5 1 - 169 20 MET N N 115.15 0.5 1 - 170 21 ASN H H 7.38 0.05 1 - 171 21 ASN HA H 5.01 0.05 1 - 172 21 ASN HB2 H 2.54 0.05 2 - 173 21 ASN HB3 H 2.82 0.05 2 - 174 21 ASN CA C 52.36 0.5 1 - 175 21 ASN CB C 39.45 0.5 1 - 176 21 ASN N N 118.83 0.5 1 - 177 22 GLN H H 8.19 0.05 1 - 178 22 GLN HA H 4.25 0.05 1 - 179 22 GLN HB2 H 2.05 0.05 2 - 180 22 GLN HB3 H 2.26 0.05 2 - 181 22 GLN HG2 H 2.48 0.05 2 - 182 22 GLN CA C 57.69 0.5 1 - 183 22 GLN CB C 28.77 0.5 1 - 184 22 GLN CG C 34.32 0.5 1 - 185 22 GLN N N 118.52 0.5 1 - 186 23 SER H H 8.31 0.05 1 - 187 23 SER HA H 3.88 0.05 1 - 188 23 SER CA C 59.23 0.5 1 - 189 23 SER CB C 62.98 0.5 1 - 190 23 SER N N 113.51 0.5 1 - 191 24 GLU H H 7.84 0.05 1 - 192 24 GLU HA H 4.55 0.05 1 - 193 24 GLU HB2 H 2.00 0.05 2 - 194 24 GLU HB3 H 2.14 0.05 2 - 195 24 GLU HG2 H 2.37 0.05 2 - 196 24 GLU HG3 H 2.43 0.05 2 - 197 24 GLU CA C 54.71 0.5 1 - 198 24 GLU CB C 31.41 0.5 1 - 199 24 GLU CG C 35.37 0.5 1 - 200 24 GLU N N 121.32 0.5 1 - 201 25 ASP H H 8.48 0.05 1 - 202 25 ASP HA H 4.46 0.05 1 - 203 25 ASP HB2 H 2.47 0.05 2 - 204 25 ASP HB3 H 2.58 0.05 2 - 205 25 ASP CA C 54.66 0.5 1 - 206 25 ASP CB C 42.29 0.5 1 - 207 25 ASP N N 122.06 0.5 1 - 208 26 LYS H H 8.36 0.05 1 - 209 26 LYS HA H 4.03 0.05 1 - 210 26 LYS HB2 H 1.91 0.05 2 - 211 26 LYS HB3 H 1.70 0.05 2 - 212 26 LYS HG2 H 1.28 0.05 2 - 213 26 LYS HG3 H 1.32 0.05 2 - 214 26 LYS CA C 59.87 0.5 1 - 215 26 LYS CB C 32.95 0.5 1 - 216 26 LYS CD C 29.52 0.5 1 - 217 26 LYS CE C 39.77 0.5 1 - 218 26 LYS CG C 24.49 0.5 1 - 219 26 LYS N N 124.59 0.5 1 - 220 27 ILE H H 8.08 0.05 1 - 221 27 ILE HA H 3.88 0.05 1 - 222 27 ILE HB H 1.85 0.05 1 - 223 27 ILE HD1 H 0.79 0.05 1 - 224 27 ILE HG12 H 1.38 0.05 1 - 225 27 ILE HG2 H 0.76 0.05 1 - 226 27 ILE CA C 62.32 0.5 1 - 227 27 ILE CB C 36.23 0.5 1 - 228 27 ILE CD1 C 11.15 0.5 1 - 229 27 ILE CG1 C 28.19 0.5 1 - 230 27 ILE CG2 C 17.89 0.5 1 - 231 27 ILE N N 118.05 0.5 1 - 232 28 HIS H H 7.50 0.05 1 - 233 28 HIS CA C 57.52 0.5 1 - 234 28 HIS CB C 28.85 0.5 1 - 235 28 HIS N N 118.65 0.5 1 - 236 29 ALA H H 8.39 0.05 1 - 237 29 ALA HA H 4.33 0.05 1 - 238 29 ALA HB H 1.52 0.05 1 - 239 29 ALA CA C 55.12 0.5 1 - 240 29 ALA CB C 18.19 0.5 1 - 241 29 ALA N N 123.56 0.5 1 - 242 30 MET H H 8.57 0.05 1 - 243 30 MET HA H 3.89 0.05 1 - 244 30 MET HE H 2.07 0.05 1 - 245 30 MET CA C 60.09 0.5 1 - 246 30 MET CB C 34.64 0.5 1 - 247 30 MET CE C 16.73 0.5 1 - 248 30 MET CG C 32.28 0.5 1 - 249 30 MET N N 117.94 0.5 1 - 250 31 ASN H H 8.92 0.05 1 - 251 31 ASN CA C 55.48 0.5 1 - 252 31 ASN CB C 37.24 0.5 1 - 253 31 ASN N N 117.57 0.5 1 - 254 32 SER H H 8.22 0.05 1 - 255 32 SER HA H 4.15 0.05 1 - 256 32 SER HB2 H 3.98 0.05 2 - 257 32 SER CA C 61.08 0.5 1 - 258 32 SER CB C 62.61 0.5 1 - 259 32 SER N N 116.11 0.5 1 - 260 33 TYR H H 7.66 0.05 1 - 261 33 TYR HB2 H 2.86 0.05 2 - 262 33 TYR HB3 H 3.99 0.05 2 - 263 33 TYR HD1 H 6.59 0.05 3 - 264 33 TYR HE1 H 6.60 0.05 3 - 265 33 TYR CA C 61.08 0.5 1 - 266 33 TYR CB C 37.52 0.5 1 - 267 33 TYR CD1 C 131.99 0.5 3 - 268 33 TYR CE1 C 117.99 0.5 3 - 269 33 TYR N N 122.04 0.5 1 - 270 34 TYR H H 8.58 0.05 1 - 271 34 TYR HA H 3.43 0.05 1 - 272 34 TYR HB2 H 1.91 0.05 2 - 273 34 TYR HD1 H 6.65 0.05 3 - 274 34 TYR HE1 H 6.42 0.05 3 - 275 34 TYR CA C 60.65 0.5 1 - 276 34 TYR CB C 39.88 0.5 1 - 277 34 TYR CD1 C 132.69 0.5 3 - 278 34 TYR CE1 C 117.39 0.5 3 - 279 34 TYR N N 119.49 0.5 1 - 280 35 ARG H H 7.70 0.05 1 - 281 35 ARG HA H 4.01 0.05 1 - 282 35 ARG HB2 H 2.45 0.05 2 - 283 35 ARG HB3 H 2.27 0.05 2 - 284 35 ARG CA C 59.13 0.5 1 - 285 35 ARG CB C 27.88 0.5 1 - 286 35 ARG CG C 23.90 0.5 1 - 287 35 ARG N N 117.47 0.5 1 - 288 36 SER H H 7.31 0.05 1 - 289 36 SER HA H 3.88 0.05 1 - 290 36 SER CA C 61.45 0.5 1 - 291 36 SER CB C 62.78 0.5 1 - 292 36 SER N N 112.53 0.5 1 - 293 37 VAL H H 7.83 0.05 1 - 294 37 VAL HA H 3.56 0.05 1 - 295 37 VAL HB H 1.56 0.05 1 - 296 37 VAL HG1 H 0.80 0.05 2 - 297 37 VAL HG2 H 0.48 0.05 2 - 298 37 VAL CA C 66.01 0.5 1 - 299 37 VAL CB C 31.41 0.5 1 - 300 37 VAL CG1 C 22.72 0.5 1 - 301 37 VAL CG2 C 22.40 0.5 1 - 302 37 VAL N N 121.61 0.5 1 - 303 38 VAL H H 8.05 0.05 1 - 304 38 VAL HA H 3.05 0.05 1 - 305 38 VAL HG2 H 0.70 0.05 2 - 306 38 VAL CA C 68.23 0.5 1 - 307 38 VAL CB C 30.78 0.5 1 - 308 38 VAL CG2 C 25.23 0.5 1 - 309 38 VAL N N 120.23 0.5 1 - 310 39 SER H H 7.81 0.05 1 - 311 39 SER HA H 3.94 0.05 1 - 312 39 SER HB2 H 3.73 0.05 2 - 313 39 SER CA C 61.28 0.5 1 - 314 39 SER CB C 63.38 0.5 1 - 315 39 SER N N 110.12 0.5 1 - 316 40 THR H H 7.29 0.05 1 - 317 40 THR HA H 3.92 0.05 1 - 318 40 THR HB H 4.29 0.05 1 - 319 40 THR HG2 H 1.26 0.05 1 - 320 40 THR CA C 66.07 0.5 1 - 321 40 THR CB C 68.97 0.5 1 - 322 40 THR CG2 C 21.60 0.5 1 - 323 40 THR N N 113.03 0.5 1 - 324 41 LEU H H 8.51 0.05 1 - 325 41 LEU HA H 4.04 0.05 1 - 326 41 LEU HB2 H 1.09 0.05 2 - 327 41 LEU HB3 H 1.86 0.05 2 - 328 41 LEU HD2 H 0.48 0.05 2 - 329 41 LEU HG H 0.56 0.05 1 - 330 41 LEU CA C 57.92 0.5 1 - 331 41 LEU CB C 41.76 0.5 1 - 332 41 LEU CD2 C 22.59 0.5 1 - 333 41 LEU CG C 26.77 0.5 1 - 334 41 LEU N N 121.68 0.5 1 - 335 42 VAL H H 8.26 0.05 1 - 336 42 VAL HA H 4.09 0.05 1 - 337 42 VAL HB H 2.24 0.05 1 - 338 42 VAL HG1 H 0.84 0.05 2 - 339 42 VAL HG2 H 0.92 0.05 2 - 340 42 VAL CA C 63.19 0.5 1 - 341 42 VAL CB C 31.05 0.5 1 - 342 42 VAL CG1 C 21.48 0.5 1 - 343 42 VAL CG2 C 19.45 0.5 1 - 344 42 VAL N N 108.49 0.5 1 - 345 43 GLN H H 7.15 0.05 1 - 346 43 GLN HA H 4.35 0.05 1 - 347 43 GLN HB2 H 2.34 0.05 2 - 348 43 GLN HB3 H 2.00 0.05 2 - 349 43 GLN HG2 H 2.59 0.05 2 - 350 43 GLN CA C 55.55 0.5 1 - 351 43 GLN CB C 28.73 0.5 1 - 352 43 GLN CG C 33.75 0.5 1 - 353 43 GLN N N 117.89 0.5 1 - 354 44 ASP H H 6.94 0.05 1 - 355 44 ASP HA H 4.44 0.05 1 - 356 44 ASP HB2 H 2.68 0.05 2 - 357 44 ASP HB3 H 3.01 0.05 2 - 358 44 ASP CA C 53.87 0.5 1 - 359 44 ASP CB C 40.59 0.5 1 - 360 44 ASP N N 119.09 0.5 1 - 361 45 GLN H H 8.71 0.05 1 - 362 45 GLN HA H 4.36 0.05 1 - 363 45 GLN HG2 H 2.43 0.05 2 - 364 45 GLN CA C 55.75 0.5 1 - 365 45 GLN CB C 29.23 0.5 1 - 366 45 GLN CG C 34.28 0.5 1 - 367 45 GLN N N 124.17 0.5 1 - 368 46 LEU H H 8.34 0.05 1 - 369 46 LEU HA H 4.38 0.05 1 - 370 46 LEU HB2 H 1.62 0.05 2 - 371 46 LEU HB3 H 1.80 0.05 2 - 372 46 LEU HD1 H 0.93 0.05 2 - 373 46 LEU HD2 H 0.85 0.05 2 - 374 46 LEU HG H 1.61 0.05 1 - 375 46 LEU CA C 55.59 0.5 1 - 376 46 LEU CB C 42.91 0.5 1 - 377 46 LEU CD1 C 24.67 0.5 1 - 378 46 LEU CD2 C 23.05 0.5 1 - 379 46 LEU CG C 26.95 0.5 1 - 380 46 LEU N N 120.26 0.5 1 - 381 47 THR H H 7.52 0.05 1 - 382 47 THR HA H 4.02 0.05 1 - 383 47 THR HB H 3.42 0.05 1 - 384 47 THR HG2 H 1.23 0.05 1 - 385 47 THR CA C 62.56 0.5 1 - 386 47 THR CB C 68.18 0.5 1 - 387 47 THR CG2 C 22.66 0.5 1 - 388 47 THR N N 119.23 0.5 1 - 389 48 LYS H H 8.49 0.05 1 - 390 48 LYS HA H 4.13 0.05 1 - 391 48 LYS HB2 H 2.00 0.05 2 - 392 48 LYS HB3 H 1.78 0.05 2 - 393 48 LYS HE2 H 3.02 0.05 2 - 394 48 LYS HE3 H 2.67 0.05 2 - 395 48 LYS HG2 H 1.59 0.05 2 - 396 48 LYS HG3 H 1.63 0.05 2 - 397 48 LYS CA C 56.67 0.5 1 - 398 48 LYS CB C 32.62 0.5 1 - 399 48 LYS CD C 29.06 0.5 1 - 400 48 LYS CE C 41.99 0.5 1 - 401 48 LYS CG C 25.00 0.5 1 - 402 48 LYS N N 125.63 0.5 1 - 403 49 ASN H H 8.94 0.05 1 - 404 49 ASN HA H 4.16 0.05 1 - 405 49 ASN HB2 H 2.47 0.05 2 - 406 49 ASN HB3 H 2.67 0.05 2 - 407 49 ASN CA C 56.33 0.5 1 - 408 49 ASN CB C 38.13 0.5 1 - 409 49 ASN N N 121.71 0.5 1 - 410 50 ALA H H 8.63 0.05 1 - 411 50 ALA HA H 3.83 0.05 1 - 412 50 ALA HB H 1.44 0.05 1 - 413 50 ALA CA C 55.03 0.5 1 - 414 50 ALA CB C 19.01 0.5 1 - 415 50 ALA N N 119.09 0.5 1 - 416 51 VAL H H 6.99 0.05 1 - 417 51 VAL HA H 3.58 0.05 1 - 418 51 VAL HB H 2.13 0.05 1 - 419 51 VAL HG1 H 0.83 0.05 2 - 420 51 VAL HG2 H 1.00 0.05 2 - 421 51 VAL CA C 65.16 0.5 1 - 422 51 VAL CB C 31.38 0.5 1 - 423 51 VAL CG1 C 21.03 0.5 1 - 424 51 VAL CG2 C 22.23 0.5 1 - 425 51 VAL N N 117.30 0.5 1 - 426 52 VAL H H 7.61 0.05 1 - 427 52 VAL HA H 3.16 0.05 1 - 428 52 VAL HB H 2.01 0.05 1 - 429 52 VAL HG1 H 0.75 0.05 2 - 430 52 VAL HG2 H 0.90 0.05 2 - 431 52 VAL CA C 67.97 0.5 1 - 432 52 VAL CB C 31.36 0.5 1 - 433 52 VAL CG1 C 22.18 0.5 1 - 434 52 VAL CG2 C 22.69 0.5 1 - 435 52 VAL N N 120.29 0.5 1 - 436 53 LEU H H 7.84 0.05 1 - 437 53 LEU HA H 3.77 0.05 1 - 438 53 LEU HB2 H 1.45 0.05 2 - 439 53 LEU HB3 H 1.57 0.05 2 - 440 53 LEU HD1 H 0.83 0.05 2 - 441 53 LEU HD2 H 0.75 0.05 2 - 442 53 LEU CA C 57.84 0.5 1 - 443 53 LEU CB C 41.04 0.5 1 - 444 53 LEU CD1 C 24.39 0.5 1 - 445 53 LEU CD2 C 24.56 0.5 1 - 446 53 LEU N N 115.77 0.5 1 - 447 54 LYS H H 7.31 0.05 1 - 448 54 LYS HA H 3.94 0.05 1 - 449 54 LYS HB2 H 1.92 0.05 2 - 450 54 LYS HB3 H 1.74 0.05 2 - 451 54 LYS HD2 H 1.67 0.05 2 - 452 54 LYS HD3 H 1.76 0.05 2 - 453 54 LYS HE2 H 3.01 0.05 2 - 454 54 LYS HG2 H 1.33 0.05 2 - 455 54 LYS CA C 58.34 0.5 1 - 456 54 LYS CB C 31.43 0.5 1 - 457 54 LYS CD C 27.97 0.5 1 - 458 54 LYS CE C 41.79 0.5 1 - 459 54 LYS CG C 24.19 0.5 1 - 460 54 LYS N N 118.69 0.5 1 - 461 55 ARG H H 7.88 0.05 1 - 462 55 ARG HA H 3.93 0.05 1 - 463 55 ARG CA C 60.49 0.5 1 - 464 55 ARG CB C 30.66 0.5 1 - 465 55 ARG CG C 27.22 0.5 1 - 466 55 ARG N N 117.50 0.5 1 - 467 56 ILE H H 7.65 0.05 1 - 468 56 ILE HA H 3.24 0.05 1 - 469 56 ILE HB H 1.73 0.05 1 - 470 56 ILE HD1 H 0.61 0.05 1 - 471 56 ILE HG12 H 1.94 0.05 1 - 472 56 ILE HG2 H 0.63 0.05 1 - 473 56 ILE CA C 65.37 0.5 1 - 474 56 ILE CB C 37.35 0.5 1 - 475 56 ILE CD1 C 13.97 0.5 1 - 476 56 ILE CG1 C 29.12 0.5 1 - 477 56 ILE CG2 C 18.71 0.5 1 - 478 56 ILE N N 117.67 0.5 1 - 479 57 GLN H H 8.52 0.05 1 - 480 57 GLN HA H 3.77 0.05 1 - 481 57 GLN HG2 H 2.50 0.05 2 - 482 57 GLN CA C 59.86 0.5 1 - 483 57 GLN CB C 27.04 0.5 1 - 484 57 GLN CG C 34.54 0.5 1 - 485 57 GLN N N 119.70 0.5 1 - 486 58 HIS H H 8.52 0.05 1 - 487 58 HIS HA H 4.28 0.05 1 - 488 58 HIS CA C 56.23 0.5 1 - 489 58 HIS CB C 28.39 0.5 1 - 490 58 HIS N N 117.96 0.5 1 - 491 59 LEU H H 7.67 0.05 1 - 492 59 LEU HA H 3.34 0.05 1 - 493 59 LEU HB2 H -0.06 0.05 2 - 494 59 LEU HB3 H 1.62 0.05 2 - 495 59 LEU HD1 H 0.40 0.05 2 - 496 59 LEU HD2 H -0.12 0.05 2 - 497 59 LEU HG H 0.90 0.05 1 - 498 59 LEU CA C 58.22 0.5 1 - 499 59 LEU CB C 39.46 0.5 1 - 500 59 LEU CD1 C 21.19 0.5 1 - 501 59 LEU CD2 C 26.19 0.5 1 - 502 59 LEU CG C 25.84 0.5 1 - 503 59 LEU N N 123.07 0.5 1 - 504 60 ASP H H 8.49 0.05 1 - 505 60 ASP HA H 3.53 0.05 1 - 506 60 ASP HB2 H 1.18 0.05 2 - 507 60 ASP HB3 H 2.32 0.05 2 - 508 60 ASP CA C 59.08 0.5 1 - 509 60 ASP CB C 42.26 0.5 1 - 510 60 ASP N N 120.26 0.5 1 - 511 61 GLU H H 8.41 0.05 1 - 512 61 GLU HA H 4.19 0.05 1 - 513 61 GLU HB2 H 2.38 0.05 2 - 514 61 GLU HG2 H 2.20 0.05 2 - 515 61 GLU HG3 H 2.54 0.05 2 - 516 61 GLU CA C 59.25 0.5 1 - 517 61 GLU CB C 29.37 0.5 1 - 518 61 GLU CG C 36.23 0.5 1 - 519 61 GLU N N 118.55 0.5 1 - 520 62 ALA H H 8.39 0.05 1 - 521 62 ALA HA H 3.88 0.05 1 - 522 62 ALA HB H 1.81 0.05 1 - 523 62 ALA CA C 55.33 0.5 1 - 524 62 ALA CB C 21.52 0.5 1 - 525 62 ALA N N 121.58 0.5 1 - 526 63 TYR H H 9.00 0.05 1 - 527 63 TYR HA H 3.69 0.05 1 - 528 63 TYR HB2 H 3.73 0.05 2 - 529 63 TYR HB3 H 2.94 0.05 2 - 530 63 TYR HD1 H 6.95 0.05 3 - 531 63 TYR HE1 H 6.68 0.05 3 - 532 63 TYR CA C 61.91 0.5 1 - 533 63 TYR CB C 38.47 0.5 1 - 534 63 TYR CD1 C 133.19 0.5 3 - 535 63 TYR CE1 C 117.69 0.5 3 - 536 63 TYR N N 118.60 0.5 1 - 537 64 ASN H H 8.28 0.05 1 - 538 64 ASN HA H 4.18 0.05 1 - 539 64 ASN HB2 H 2.47 0.05 2 - 540 64 ASN HB3 H 2.67 0.05 2 - 541 64 ASN CA C 56.30 0.5 1 - 542 64 ASN CB C 37.91 0.5 1 - 543 64 ASN N N 117.28 0.5 1 - 544 65 LYS H H 8.19 0.05 1 - 545 65 LYS HA H 4.00 0.05 1 - 546 65 LYS HB2 H 1.95 0.05 2 - 547 65 LYS CA C 59.72 0.5 1 - 548 65 LYS CB C 32.32 0.5 1 - 549 65 LYS CG C 25.81 0.5 1 - 550 65 LYS N N 120.29 0.5 1 - 551 66 VAL H H 8.46 0.05 1 - 552 66 VAL HA H 3.67 0.05 1 - 553 66 VAL HB H 1.95 0.05 1 - 554 66 VAL HG1 H 0.83 0.05 2 - 555 66 VAL HG2 H 1.14 0.05 2 - 556 66 VAL CA C 65.65 0.5 1 - 557 66 VAL CB C 32.00 0.5 1 - 558 66 VAL CG1 C 22.09 0.5 1 - 559 66 VAL CG2 C 25.22 0.5 1 - 560 66 VAL N N 120.46 0.5 1 - 561 67 LYS H H 8.52 0.05 1 - 562 67 LYS HA H 3.56 0.05 1 - 563 67 LYS HB2 H 1.48 0.05 2 - 564 67 LYS HB3 H 1.75 0.05 2 - 565 67 LYS HD2 H 1.63 0.05 2 - 566 67 LYS HG2 H 1.34 0.05 2 - 567 67 LYS HG3 H 1.23 0.05 2 - 568 67 LYS CA C 59.37 0.5 1 - 569 67 LYS CB C 32.15 0.5 1 - 570 67 LYS CD C 29.71 0.5 1 - 571 67 LYS CG C 24.68 0.5 1 - 572 67 LYS N N 120.38 0.5 1 - 573 68 ARG H H 7.46 0.05 1 - 574 68 ARG HA H 4.20 0.05 1 - 575 68 ARG HB2 H 1.80 0.05 2 - 576 68 ARG HB3 H 1.90 0.05 2 - 577 68 ARG HD2 H 3.20 0.05 2 - 578 68 ARG HG2 H 1.71 0.05 2 - 579 68 ARG HG3 H 1.78 0.05 2 - 580 68 ARG CA C 57.35 0.5 1 - 581 68 ARG CB C 30.44 0.5 1 - 582 68 ARG CD C 43.39 0.5 1 - 583 68 ARG CG C 27.19 0.5 1 - 584 68 ARG N N 115.89 0.5 1 - 585 69 GLY H H 7.67 0.05 1 - 586 69 GLY HA2 H 3.96 0.05 2 - 587 69 GLY CA C 45.47 0.5 1 - 588 69 GLY N N 107.01 0.5 1 - 589 70 GLU H H 8.15 0.05 1 - 590 70 GLU HA H 4.32 0.05 1 - 591 70 GLU HB2 H 2.08 0.05 2 - 592 70 GLU HB3 H 2.24 0.05 2 - 593 70 GLU HG2 H 2.08 0.05 2 - 594 70 GLU HG3 H 2.26 0.05 2 - 595 70 GLU CA C 56.10 0.5 1 - 596 70 GLU CB C 30.18 0.5 1 - 597 70 GLU CG C 35.90 0.5 1 - 598 70 GLU N N 119.93 0.5 1 - 599 71 SER H H 8.25 0.05 1 - 600 71 SER HA H 4.41 0.05 1 - 601 71 SER HB2 H 3.89 0.05 2 - 602 71 SER HB3 H 3.85 0.05 2 - 603 71 SER CA C 58.36 0.5 1 - 604 71 SER CB C 63.63 0.5 1 - 605 71 SER N N 116.61 0.5 1 - 606 72 LYS H H 8.32 0.05 1 - 607 72 LYS HA H 4.26 0.05 1 - 608 72 LYS HB2 H 1.76 0.05 2 - 609 72 LYS HB3 H 1.84 0.05 2 - 610 72 LYS HD2 H 1.67 0.05 2 - 611 72 LYS HG2 H 1.39 0.05 2 - 612 72 LYS HG3 H 1.44 0.05 2 - 613 72 LYS CA C 56.48 0.5 1 - 614 72 LYS CB C 32.61 0.5 1 - 615 72 LYS CD C 28.76 0.5 1 - 616 72 LYS CE C 42.08 0.5 1 - 617 72 LYS CG C 24.45 0.5 1 - 618 72 LYS N N 122.78 0.5 1 - 619 73 LEU H H 8.07 0.05 1 - 620 73 LEU HA H 4.25 0.05 1 - 621 73 LEU HB2 H 1.49 0.05 2 - 622 73 LEU HB3 H 1.57 0.05 2 - 623 73 LEU HD1 H 0.88 0.05 2 - 624 73 LEU HD2 H 0.82 0.05 2 - 625 73 LEU HG H 1.55 0.05 1 - 626 73 LEU CA C 55.00 0.5 1 - 627 73 LEU CB C 42.02 0.5 1 - 628 73 LEU CD1 C 24.65 0.5 1 - 629 73 LEU CD2 C 23.20 0.5 1 - 630 73 LEU CG C 26.67 0.5 1 - 631 73 LEU N N 122.03 0.5 1 - 632 74 GLU H H 8.13 0.05 1 - 633 74 GLU HA H 4.18 0.05 1 - 634 74 GLU HB2 H 1.87 0.05 2 - 635 74 GLU HG2 H 2.15 0.05 2 - 636 74 GLU HG3 H 2.19 0.05 2 - 637 74 GLU CA C 56.07 0.5 1 - 638 74 GLU CB C 30.25 0.5 1 - 639 74 GLU CG C 35.85 0.5 1 - 640 74 GLU N N 121.07 0.5 1 - 641 75 HIS H H 8.41 0.05 1 - 642 75 HIS HA H 4.64 0.05 1 - 643 75 HIS HB2 H 3.21 0.05 2 - 644 75 HIS CA C 55.27 0.5 1 - 645 75 HIS CB C 29.21 0.5 1 - 646 75 HIS N N 119.11 0.5 1 - 647 76 HIS H H 8.30 0.05 1 - 648 76 HIS HA H 4.45 0.05 1 - 649 76 HIS HB2 H 3.13 0.05 2 - 650 76 HIS HB3 H 3.24 0.05 2 - 651 76 HIS CA C 56.94 0.5 1 - 652 76 HIS CB C 29.50 0.5 1 - 653 76 HIS N N 125.14 0.5 1 - - stop_ - -save_ - - -save_RDC_list_1 - _Saveframe_category residual_dipolar_couplings - - - loop_ - _Sample_label - - $sample_4_NC5-PEG - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Spectrometer_frequency_1H 600 - - loop_ - _Residual_dipolar_coupling_ID - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_atom_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_atom_name - _Residual_dipolar_coupling_value - _Software_label - _Residual_dipolar_coupling_min_value - _Residual_dipolar_coupling_max_value - - ? 3 MET N 3 MET H 0.00000 $VNMRJ ? ? - ? 4 SER N 4 SER H 7.87000 $NMRPipe ? ? - ? 6 GLU N 6 GLU H 13.56000 $NMRDraw ? ? - ? 7 LEU N 7 LEU H -3.96000 $NMRView ? ? - ? 9 PHE N 9 PHE H -1.99000 $NMRView ? ? - ? 10 SER N 10 SER H -2.23000 $NMRView ? ? - ? 11 VAL N 11 VAL H -6.28000 $NMRView ? ? - ? 12 PRO N 12 PRO H -3.86000 $NMRView ? ? - ? 13 TYR N 13 TYR H -0.54000 $NMRView ? ? - ? 14 PHE N 14 PHE H -3.58000 $NMRView ? ? - ? 25 ILE N 25 ILE H -4.65000 $NMRView ? ? - ? 26 GLU N 26 GLU H -3.83000 $NMRView ? ? - ? 27 ASN N 27 ASN H 2.79000 $NMRView ? ? - ? 28 LEU N 28 LEU H -4.11000 $NMRView ? ? - ? 29 LYS N 29 LYS H -4.45000 $NMRView ? ? - ? 30 GLN N 30 GLN H 1.55000 $NMRView ? ? - ? 31 HIS N 31 HIS H -0.71000 $NMRView ? ? - ? 33 ILE N 33 ILE H -4.26000 $NMRView ? ? - ? 34 GLU N 34 GLU H 0.45000 $NMRView ? ? - ? 36 MET N 36 MET H -6.37000 $NMRView ? ? - ? 37 ASN N 37 ASN H 0.19000 $NMRView ? ? - ? 38 GLN N 38 GLN H -1.30000 $NMRView ? ? - ? 39 SER N 39 SER H -3.56000 $NMRView ? ? - ? 40 GLU N 40 GLU H -6.60000 $NMRView ? ? - ? 41 ASP N 41 ASP H -0.67000 $NMRView ? ? - ? 42 LYS N 42 LYS H -2.25000 $NMRView ? ? - ? 43 ILE N 43 ILE H -6.40000 $NMRView ? ? - ? 44 HIS N 44 HIS H 0.98000 $NMRView ? ? - ? 45 ALA N 45 ALA H 7.92000 $NMRView ? ? - ? 46 MET N 46 MET H -2.62000 $NMRView ? ? - ? 48 ASN N 48 ASN H -0.54000 $NMRView ? ? - ? 49 SER N 49 SER H -6.50000 $NMRView ? ? - ? 50 TYR N 50 TYR H -3.91000 $NMRView ? ? - ? 51 TYR N 51 TYR H -5.92000 $NMRView ? ? - ? 52 ARG N 52 ARG H -6.87000 $NMRView ? ? - ? 53 SER N 53 SER H -4.01000 $NMRView ? ? - ? 54 VAL N 54 VAL H -1.98000 $NMRView ? ? - ? 55 VAL N 55 VAL H -7.32000 $NMRView ? ? - ? 56 SER N 56 SER H -5.52000 $NMRView ? ? - ? 57 THR N 57 THR H -3.81000 $NMRView ? ? - ? 58 LEU N 58 LEU H -1.39000 $NMRView ? ? - ? 59 VAL N 59 VAL H -7.68000 $NMRView ? ? - ? 61 GLN N 61 GLN H -0.38000 $NMRView ? ? - ? 62 ASP N 62 ASP H -6.81000 $NMRView ? ? - ? 63 GLN N 63 GLN H -6.75000 $NMRView ? ? - ? 65 LEU N 65 LEU H -0.87000 $NMRView ? ? - ? 70 THR N 70 THR H -4.29000 $NMRView ? ? - ? 72 LYS N 72 LYS H 1.46000 $NMRView ? ? - ? 73 ASN N 73 ASN H 0.10000 $NMRView ? ? - ? 74 ALA N 74 ALA H 0.06000 $NMRView ? ? - ? 75 VAL N 75 VAL H 1.88000 $NMRView ? ? - ? 76 VAL N 76 VAL H 1.07000 $NMRView ? ? - - stop_ - -save_ - diff --git a/train_model/shifts/bmr15374.str.corr b/train_model/shifts/bmr15374.str.corr deleted file mode 100644 index 365fd8b..0000000 --- a/train_model/shifts/bmr15374.str.corr +++ /dev/null @@ -1,1099 +0,0 @@ -data_15374 - -#Corrected using PDB structure: 7RXN_ -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#0.02 N/A N/A N/A -1.65 -0.13 -# -#bmr15374.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr15374.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A -1.65 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.04 N/A N/A N/A +/-0.76 +/-0.13 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.910 N/A N/A N/A 0.780 0.535 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.151 N/A N/A N/A 2.454 0.436 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Zinc substitued Rubredoxin from Desulfovibrio Vulgaris -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Goodfellow Brian J. . - 2 Duarte Iven C. . - 3 Moura Jose J.G. . - 4 Volkman Brian F. . - 5 Nunes Sofia G. . - 6 Moura Isabel . . - 7 Markley John L. . - 8 Macedo Anjos L. . - - stop_ - - _BMRB_accession_number 15374 - _BMRB_flat_file_name bmr15374.str - _Entry_type new - _Submission_date 2007-07-12 - _Accession_date 2007-07-12 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details . - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 313 - '15N chemical shifts' 44 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2009-06-29 original author . - - stop_ - - loop_ - _Related_BMRB_accession_number - _Relationship - - 15375 'complex with nickel' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title 'An NMR Structural Study of Zinc Substituted Rubredoxin' - _Citation_status 'in preparation' - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Goodfellow Brian J. . - 2 Duarte Iven C. . - 3 Moura Jose J.G. . - 4 Volkman Brian F. . - 5 Nunes Sofia G. . - 6 Moura Isabel . . - 7 Markley John L. . - 8 Macedo Anjos L. . - - stop_ - - _Journal_abbreviation JBIC - _Journal_volume . - _Journal_issue . - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first . - _Page_last . - _Year . - _Details . - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name 'rubrdoxin monomer' - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - rubredoxin $rubredoxin - 'Zinc ion' $ZN - - stop_ - - _System_molecular_weight . - _System_physical_state native - _System_oligomer_state complex - _System_paramagnetic no - _System_thiol_state . - _Database_query_date . - _Details . - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_rubredoxin - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common rubredoxin - _Molecular_mass . - _Mol_thiol_state 'all other bound' - _Details . - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 52 - _Mol_residue_sequence -; -MKKYVCTVCGYEYDPAEGDP -DNGVKPGTSFDDLPADWVCP -VCGAPKSEFEAA -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 LYS 3 LYS 4 TYR 5 VAL - 6 CYS 7 THR 8 VAL 9 CYS 10 GLY - 11 TYR 12 GLU 13 TYR 14 ASP 15 PRO - 16 ALA 17 GLU 18 GLY 19 ASP 20 PRO - 21 ASP 22 ASN 23 GLY 24 VAL 25 LYS - 26 PRO 27 GLY 28 THR 29 SER 30 PHE - 31 ASP 32 ASP 33 LEU 34 PRO 35 ALA - 36 ASP 37 TRP 38 VAL 39 CYS 40 PRO - 41 VAL 42 CYS 43 GLY 44 ALA 45 PRO - 46 LYS 47 SER 48 GLU 49 PHE 50 GLU - 51 ALA 52 ALA - - stop_ - - _Sequence_homology_query_date 2009-09-02 - _Sequence_homology_query_revised_last_date 2009-07-18 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - BMRB 15375 rubredoxin 100.00 52 100.00 100.00 5.93e-22 - PDB 1RB9 "Rubredoxin From Desulfovibrio Vulgaris Refined Anisotropically At 0.92 Angstroms Resolution" 100.00 52 100.00 100.00 5.93e-22 - PDB 2QKZ "Nickel-Substituted Rubredoxin From Desulfovibrio Vulgaris" 100.00 52 100.00 100.00 5.93e-22 - PDB 2QL0 "Zinc-Substituted Rubredoxin From Desulfovibrio Vulgaris" 98.08 52 100.00 100.00 1.78e-21 - PDB 7RXN "Structure Of Rubredoxin From Desulfovibrio Vulgaris At 1.5 A Resolution" 100.00 52 100.00 100.00 5.93e-22 - PDB 8RXN "Refinement Of Rubredoxin From Desulfovibrio Vulgaris At 1.0 Angstroms With And Without Restraints" 100.00 52 100.00 100.00 5.93e-22 - GenBank AAA21088 "rubredoxin [Desulfovibrio vulgaris]" 100.00 52 100.00 100.00 5.93e-22 - GenBank AAA23381 rubredoxin 100.00 52 100.00 100.00 5.93e-22 - GenBank AAA64798 "rubredoxin [Desulfovibrio vulgaris str. Hildenborough]" 100.00 52 100.00 100.00 5.93e-22 - GenBank AAS97654 "rubredoxin [Desulfovibrio vulgaris subsp. vulgaris str. Hildenborough]" 100.00 52 100.00 100.00 5.93e-22 - GenBank ABM27227 "Rubredoxin-type Fe(Cys)4 protein [Desulfovibrio vulgaris subsp. vulgaris DP4]" 100.00 52 100.00 100.00 5.93e-22 - REF YP_012394 "rubredoxin [Desulfovibrio vulgaris subsp. vulgaris str. Hildenborough]" 100.00 52 100.00 100.00 5.93e-22 - REF YP_965654 "rubredoxin-type Fe(Cys)4 protein [Desulfovibrio vulgaris subsp. vulgaris DP4]" 100.00 52 100.00 100.00 5.93e-22 - REF ZP_04793700 "Rubredoxin-type Fe(Cys)4 protein [Desulfovibrio vulgaris RCH1]" 100.00 52 100.00 100.00 5.93e-22 - SWISS-PROT P00269 "RecName: Full=Rubredoxin; Short=Rd" 100.00 52 100.00 100.00 5.93e-22 - - stop_ - -save_ - - - ############# - # Ligands # - ############# - -save_ZN - _Saveframe_category ligand - - _Mol_type non-polymer - _Name_common "ZN (ZINC ION)" - _BMRB_code . - _PDB_code ZN - _Molecular_mass 65.409 - _Mol_charge 2 - _Mol_paramagnetic . - _Mol_aromatic . - _Details -; -Information obtained from PDB's Chemical Component Dictionary -at http://wwpdb-remediation.rutgers.edu/downloads.html -Downloaded on Fri Jun 22 03:38:33 2007 -; - - loop_ - _Atom_name - _PDB_atom_name - _Atom_type - _Atom_chirality - _Atom_charge - _Atom_oxidation_number - _Atom_unpaired_electrons - - ZN ZN ZN N 2 . ? - - stop_ - - _Mol_thiol_state . - _Sequence_homology_query_date . - -save_ - - - ######################################## - # Molecular bond linkage definitions # - ######################################## - -save_crosslink_bonds - _Saveframe_category crosslink_bonds - - - loop_ - _Bond_order - _Bond_type - _Atom_one_mol_system_component_name - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_atom_name - _Atom_two_mol_system_component_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_atom_name - - single coordination rubredoxin 6 CYS SG 'Zinc ion' . . ZN - single coordination rubredoxin 9 CYS SG 'Zinc ion' . . ZN - single coordination rubredoxin 39 CYS SG 'Zinc ion' . . ZN - single coordination rubredoxin 42 CYS SG 'Zinc ion' . . ZN - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $rubredoxin 'desulfovibrio vulgaris' 881 Bacteria . desulfovibrio vulgaris - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $rubredoxin 'recombinant technology' . Escherichia coli . PT7-7 - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details 'U-15N labelled Rd(Zn)' - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $rubredoxin 2 mM [U-15N] - $ZN 2 mM . - 'potassium phosphate' 50 mM 'natural abundance' - - stop_ - -save_ - - -save_sample_2 - _Saveframe_category sample - - _Sample_type solution - _Details 'unlabelled Rd(Zn)' - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $rubredoxin 2 mM 'natural abundance' - $ZN 2 mM . - 'potassium phosphate' 50 mM 'natural abundance' - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_CYANA - _Saveframe_category software - - _Name CYANA - _Version 2.0 - - loop_ - _Vendor - _Address - _Electronic_address - - 'Guntert, Mumenthaler and Wuthrich' . . - - stop_ - - loop_ - _Task - - 'structure solution' - - stop_ - - _Details . - -save_ - - -save_SPARKY - _Saveframe_category software - - _Name SPARKY - _Version 3.1 - - loop_ - _Vendor - _Address - _Electronic_address - - Goddard . . - - stop_ - - loop_ - _Task - - 'chemical shift assignment' - - stop_ - - _Details . - -save_ - - -save_NMRPipe - _Saveframe_category software - - _Name NMRPipe - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . - - stop_ - - loop_ - _Task - - processing - - stop_ - - _Details . - -save_ - - -save_xwinnmr - _Saveframe_category software - - _Name xwinnmr - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Bruker Biospin' . . - - stop_ - - loop_ - _Task - - collection - - stop_ - - _Details . - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DRX - _Field_strength 500 - _Details . - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_2D_1H-1H_NOESY_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-1H NOESY' - _Sample_label $sample_1 - -save_ - - -save_2D_1H-1H_TOCSY_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-1H TOCSY' - _Sample_label $sample_1 - -save_ - - -save_2D_1H-15N_HSQC_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $sample_2 - -save_ - - -save_3D_1H-15N_NOESY_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 1H-15N NOESY' - _Sample_label $sample_2 - -save_ - - -save_3D_1H-15N_TOCSY_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 1H-15N TOCSY' - _Sample_label $sample_2 - -save_ - - -save_2D_1H-1H_NOESY - _Saveframe_category NMR_applied_experiment - - _Experiment_name 2D_1H-1H_NOESY - _BMRB_pulse_sequence_accession_number . - _Details '150ms mix' - -save_ - - -save_2D_1H-1H_TOCSY - _Saveframe_category NMR_applied_experiment - - _Experiment_name 2D_1H-1H_TOCSY - _BMRB_pulse_sequence_accession_number . - _Details '70ms mix' - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details 'NMR sample' - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 296 0.1 K - pH 7.2 0.1 pH - 'ionic strength' 50 0 mM - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - TSP H 1 'methyl protons' ppm 0.0 internal direct . . . 1 - TSP N 15 'methyl protons' ppm 0.0 internal indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# The values other than 1 are used for those atoms with different # -# chemical shifts that cannot be assigned to stereospecific atoms # -# or to specific residues or chains. # -# # -# Index Value Definition # -# # -# 1 Unique (including isolated methyl protons, # -# geminal atoms, and geminal methyl # -# groups with identical chemical shifts) # -# (e.g. ILE HD11, HD12, HD13 protons) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups (e.g. ASP HB2 and HB3 # -# protons, LEU CD1 and CD2 carbons, or # -# LEU HD11, HD12, HD13 and HD21, HD22, # -# HD23 methyl protons) # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. TYR HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. LYS HG and # -# HD protons or TRP HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # -# 6 Intermolecular ambiguities (e.g. ASP 31 CA # -# in monomer 1 and ASP 31 CA in monomer 2 # -# of an asymmetrical homodimer, duplex # -# DNA assignments, or other assignments # -# that may apply to atoms in one or more # -# molecule in the molecular assembly) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Software_label - - $SPARKY - - stop_ - - loop_ - _Sample_label - - $sample_1 - $sample_2 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name rubredoxin - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 MET HB2 H 2.37 0.02 2 - 2 1 MET HB3 H 2.37 0.02 2 - 3 1 MET HG2 H 2.09 0.02 2 - 4 1 MET HG3 H 2.09 0.02 2 - 5 2 LYS HA H 4.33 0.02 1 - 6 2 LYS HB2 H 1.81 0.02 2 - 7 2 LYS HB3 H 1.81 0.02 2 - 8 2 LYS HD2 H 1.51 0.02 2 - 9 2 LYS HD3 H 1.51 0.02 2 - 10 2 LYS HG2 H 1.41 0.02 2 - 11 2 LYS HG3 H 1.41 0.02 2 - 12 3 LYS H H 8.32 0.02 1 - 13 3 LYS HA H 4.88 0.02 1 - 14 3 LYS HB2 H 1.64 0.02 2 - 15 3 LYS HB3 H 1.64 0.02 2 - 16 3 LYS HD2 H 1.38 0.02 2 - 17 3 LYS HD3 H 1.38 0.02 2 - 18 3 LYS HE2 H 2.80 0.02 2 - 19 3 LYS HE3 H 2.80 0.02 2 - 20 3 LYS HG2 H 1.58 0.02 2 - 21 3 LYS HG3 H 1.58 0.02 2 - 22 3 LYS N N 120.06 0.1 1 - 23 4 TYR H H 8.56 0.02 1 - 24 4 TYR HA H 4.93 0.02 1 - 25 4 TYR HB2 H 2.51 0.02 2 - 26 4 TYR HB3 H 2.42 0.02 2 - 27 4 TYR HD1 H 6.42 0.02 1 - 28 4 TYR HD2 H 6.42 0.02 1 - 29 4 TYR HE1 H 6.51 0.02 1 - 30 4 TYR HE2 H 6.51 0.02 1 - 31 4 TYR N N 119.10 0.1 1 - 32 5 VAL H H 9.50 0.02 1 - 33 5 VAL HA H 5.13 0.02 1 - 34 5 VAL HB H 1.82 0.02 1 - 35 5 VAL HG1 H 0.79 0.02 2 - 36 5 VAL HG2 H 0.79 0.02 2 - 37 5 VAL N N 119.03 0.1 1 - 38 6 CYS H H 9.44 0.02 1 - 39 6 CYS HA H 2.74 0.02 1 - 40 6 CYS HB2 H 2.63 0.02 2 - 41 6 CYS HB3 H 3.06 0.02 2 - 42 6 CYS N N 129.71 0.1 1 - 43 7 THR H H 8.29 0.02 1 - 44 7 THR HA H 4.37 0.02 1 - 45 7 THR HB H 4.06 0.02 1 - 46 7 THR HG2 H 1.33 0.02 1 - 47 7 THR N N 120.85 0.1 1 - 48 8 VAL H H 9.10 0.02 1 - 49 8 VAL HA H 3.93 0.02 1 - 50 8 VAL HB H 2.53 0.02 1 - 51 8 VAL HG1 H 0.86 0.02 2 - 52 8 VAL HG2 H 0.86 0.02 2 - 53 8 VAL N N 124.80 0.1 1 - 54 9 CYS H H 9.20 0.02 1 - 55 9 CYS HA H 4.98 0.02 1 - 56 9 CYS HB2 H 3.27 0.02 2 - 57 9 CYS HB3 H 2.51 0.02 2 - 58 9 CYS N N 119.63 0.1 1 - 59 10 GLY H H 7.82 0.02 1 - 60 10 GLY HA2 H 3.66 0.02 2 - 61 10 GLY HA3 H 4.25 0.02 2 - 62 10 GLY N N 111.42 0.1 1 - 63 11 TYR H H 9.39 0.02 1 - 64 11 TYR HA H 4.21 0.02 1 - 65 11 TYR HB2 H 3.10 0.02 2 - 66 11 TYR HB3 H 3.10 0.02 2 - 67 11 TYR HD1 H 7.38 0.02 1 - 68 11 TYR HD2 H 7.38 0.02 1 - 69 11 TYR HE1 H 7.09 0.02 1 - 70 11 TYR HE2 H 7.09 0.02 1 - 71 11 TYR N N 126.57 0.1 1 - 72 12 GLU H H 7.46 0.02 1 - 73 12 GLU HA H 4.89 0.02 1 - 74 12 GLU HB2 H 2.14 0.02 2 - 75 12 GLU HB3 H 2.14 0.02 2 - 76 12 GLU HG2 H 1.71 0.02 2 - 77 12 GLU HG3 H 1.71 0.02 2 - 78 12 GLU N N 125.56 0.1 1 - 79 13 TYR H H 9.54 0.02 1 - 80 13 TYR HA H 4.45 0.02 1 - 81 13 TYR HB2 H 3.23 0.02 2 - 82 13 TYR HB3 H 3.09 0.02 2 - 83 13 TYR HD1 H 7.21 0.02 1 - 84 13 TYR HD2 H 7.21 0.02 1 - 85 13 TYR HE1 H 6.36 0.02 1 - 86 13 TYR HE2 H 6.36 0.02 1 - 87 13 TYR HH H 8.74 0.02 1 - 88 13 TYR N N 123.93 0.1 1 - 89 14 ASP H H 8.39 0.02 1 - 90 14 ASP HA H 5.01 0.02 1 - 91 14 ASP HB2 H 2.32 0.02 2 - 92 14 ASP HB3 H 2.83 0.02 2 - 93 14 ASP N N 126.43 0.1 1 - 94 15 PRO HA H 4.01 0.02 1 - 95 15 PRO HB2 H 2.08 0.02 2 - 96 15 PRO HB3 H 2.35 0.02 2 - 97 15 PRO HD2 H 3.84 0.02 2 - 98 15 PRO HD3 H 4.02 0.02 2 - 99 15 PRO HG2 H 1.84 0.02 2 - 100 15 PRO HG3 H 1.84 0.02 2 - 101 16 ALA H H 7.90 0.02 1 - 102 16 ALA HA H 3.91 0.02 1 - 103 16 ALA HB H 1.37 0.02 1 - 104 16 ALA N N 114.65 0.1 1 - 105 17 GLU H H 7.39 0.02 1 - 106 17 GLU HA H 4.35 0.02 1 - 107 17 GLU HB2 H 1.96 0.02 2 - 108 17 GLU HB3 H 2.40 0.02 2 - 109 17 GLU HG2 H 2.19 0.02 2 - 110 17 GLU HG3 H 2.08 0.02 2 - 111 17 GLU N N 112.69 0.1 1 - 112 18 GLY H H 8.07 0.02 1 - 113 18 GLY HA2 H 3.96 0.02 2 - 114 18 GLY HA3 H 3.51 0.02 2 - 115 18 GLY N N 103.93 0.1 1 - 116 19 ASP H H 8.14 0.02 1 - 117 19 ASP HA H 5.20 0.02 1 - 118 19 ASP HB2 H 3.10 0.02 2 - 119 19 ASP HB3 H 2.87 0.02 2 - 120 19 ASP N N 116.06 0.1 1 - 121 20 PRO HA H 4.00 0.02 1 - 122 20 PRO HB2 H 2.31 0.02 2 - 123 20 PRO HB3 H 2.31 0.02 2 - 124 20 PRO HD2 H 4.15 0.02 2 - 125 20 PRO HD3 H 3.93 0.02 2 - 126 20 PRO HG2 H 2.14 0.02 2 - 127 20 PRO HG3 H 2.14 0.02 2 - 128 21 ASP H H 9.39 0.02 1 - 129 21 ASP HA H 4.47 0.02 1 - 130 21 ASP HB2 H 2.70 0.02 2 - 131 21 ASP HB3 H 2.70 0.02 2 - 132 21 ASP N N 119.23 0.1 1 - 133 22 ASN H H 7.66 0.02 1 - 134 22 ASN HA H 5.08 0.02 1 - 135 22 ASN HB2 H 2.93 0.02 2 - 136 22 ASN HB3 H 2.85 0.02 2 - 137 22 ASN HD21 H 9.36 0.02 2 - 138 22 ASN HD22 H 7.08 0.02 2 - 139 22 ASN N N 113.32 0.1 1 - 140 23 GLY H H 7.68 0.02 1 - 141 23 GLY HA2 H 4.17 0.02 2 - 142 23 GLY HA3 H 3.79 0.02 2 - 143 23 GLY N N 103.96 0.1 1 - 144 24 VAL H H 7.56 0.02 1 - 145 24 VAL HA H 4.17 0.02 1 - 146 24 VAL HB H 1.97 0.02 1 - 147 24 VAL HG1 H 0.86 0.02 2 - 148 24 VAL HG2 H 0.86 0.02 2 - 149 24 VAL N N 120.75 0.1 1 - 150 25 LYS H H 8.55 0.02 1 - 151 25 LYS HA H 4.41 0.02 1 - 152 25 LYS HB2 H 1.76 0.02 2 - 153 25 LYS HB3 H 1.76 0.02 2 - 154 25 LYS HD2 H 1.48 0.02 2 - 155 25 LYS HD3 H 1.48 0.02 2 - 156 25 LYS HG2 H 1.64 0.02 2 - 157 25 LYS HG3 H 1.64 0.02 2 - 158 25 LYS N N 127.28 0.1 1 - 159 26 PRO HA H 3.68 0.02 1 - 160 26 PRO HB2 H 1.74 0.02 2 - 161 26 PRO HB3 H 2.42 0.02 2 - 162 26 PRO HG2 H 1.87 0.02 2 - 163 26 PRO HG3 H 2.62 0.02 2 - 164 27 GLY H H 8.71 0.02 1 - 165 27 GLY HA2 H 4.17 0.02 2 - 166 27 GLY HA3 H 3.42 0.02 2 - 167 27 GLY N N 111.35 0.1 1 - 168 28 THR H H 7.13 0.02 1 - 169 28 THR HA H 4.20 0.02 1 - 170 28 THR HB H 3.78 0.02 1 - 171 28 THR HG1 H 6.51 0.02 1 - 172 28 THR HG2 H 1.06 0.02 1 - 173 28 THR N N 115.67 0.1 1 - 174 29 SER H H 9.54 0.02 1 - 175 29 SER HA H 3.95 0.02 1 - 176 29 SER HB3 H 4.29 0.02 2 - 177 29 SER N N 125.36 0.1 1 - 178 30 PHE H H 9.55 0.02 1 - 179 30 PHE HA H 3.29 0.02 1 - 180 30 PHE HB2 H 2.62 0.02 2 - 181 30 PHE HB3 H 2.29 0.02 2 - 182 30 PHE HD1 H 6.11 0.02 1 - 183 30 PHE HD2 H 6.11 0.02 1 - 184 30 PHE HE1 H 6.42 0.02 1 - 185 30 PHE HE2 H 6.42 0.02 1 - 186 30 PHE HZ H 6.94 0.02 1 - 187 30 PHE N N 123.15 0.1 1 - 188 31 ASP H H 7.92 0.02 1 - 189 31 ASP HA H 4.00 0.02 1 - 190 31 ASP HB2 H 2.59 0.02 2 - 191 31 ASP HB3 H 2.32 0.02 2 - 192 31 ASP N N 113.09 0.1 1 - 193 32 ASP H H 7.33 0.02 1 - 194 32 ASP HA H 4.52 0.02 1 - 195 32 ASP HB2 H 2.43 0.02 2 - 196 32 ASP HB3 H 2.72 0.02 2 - 197 32 ASP N N 115.36 0.1 1 - 198 33 LEU H H 6.80 0.02 1 - 199 33 LEU HA H 3.77 0.02 1 - 200 33 LEU HB2 H 0.55 0.02 2 - 201 33 LEU HB3 H 0.23 0.02 2 - 202 33 LEU HD1 H -1.71 0.02 2 - 203 33 LEU HD2 H -0.35 0.02 2 - 204 33 LEU HG H 0.79 0.02 1 - 205 33 LEU N N 121.71 0.1 1 - 206 34 PRO HA H 4.28 0.02 1 - 207 34 PRO HB2 H 2.05 0.02 2 - 208 34 PRO HB3 H 2.41 0.02 2 - 209 34 PRO HD2 H 3.17 0.02 2 - 210 34 PRO HD3 H 3.74 0.02 2 - 211 34 PRO HG2 H 2.19 0.02 2 - 212 34 PRO HG3 H 2.06 0.02 2 - 213 35 ALA H H 7.90 0.02 1 - 214 35 ALA HA H 3.93 0.02 1 - 215 35 ALA HB H 1.40 0.02 1 - 216 35 ALA N N 127.94 0.1 1 - 217 36 ASP H H 8.22 0.02 1 - 218 36 ASP HA H 4.55 0.02 1 - 219 36 ASP HB2 H 2.57 0.02 2 - 220 36 ASP HB3 H 2.83 0.02 2 - 221 36 ASP N N 110.97 0.1 1 - 222 37 TRP H H 7.62 0.02 1 - 223 37 TRP HA H 4.11 0.02 1 - 224 37 TRP HB2 H 2.90 0.02 2 - 225 37 TRP HB3 H 2.83 0.02 2 - 226 37 TRP HD1 H 7.15 0.02 1 - 227 37 TRP HE1 H 11.29 0.02 1 - 228 37 TRP HE3 H 6.53 0.02 1 - 229 37 TRP HH2 H 6.87 0.02 1 - 230 37 TRP HZ2 H 7.26 0.02 1 - 231 37 TRP HZ3 H 5.60 0.02 1 - 232 37 TRP N N 121.47 0.1 1 - 233 38 VAL H H 6.31 0.02 1 - 234 38 VAL HA H 4.39 0.02 1 - 235 38 VAL HB H 1.51 0.02 1 - 236 38 VAL HG1 H 0.60 0.02 2 - 237 38 VAL HG2 H 0.29 0.02 2 - 238 38 VAL N N 115.95 0.1 1 - 239 39 CYS H H 8.99 0.02 1 - 240 39 CYS HA H 3.82 0.02 1 - 241 39 CYS HB2 H 3.21 0.02 2 - 242 39 CYS HB3 H 3.07 0.02 2 - 243 39 CYS N N 119.94 0.1 1 - 244 40 PRO HA H 4.08 0.02 1 - 245 40 PRO HB2 H 1.71 0.02 2 - 246 40 PRO HB3 H 2.26 0.02 2 - 247 40 PRO HD2 H 3.21 0.02 2 - 248 40 PRO HD3 H 3.49 0.02 2 - 249 40 PRO HG2 H 1.24 0.02 2 - 250 40 PRO HG3 H 1.89 0.02 2 - 251 41 VAL H H 8.75 0.02 1 - 252 41 VAL HA H 3.89 0.02 1 - 253 41 VAL HB H 2.60 0.02 1 - 254 41 VAL HG1 H 0.87 0.02 2 - 255 41 VAL HG2 H 0.87 0.02 2 - 256 41 VAL N N 121.77 0.1 1 - 257 42 CYS H H 8.82 0.02 1 - 258 42 CYS HA H 4.89 0.02 1 - 259 42 CYS HB2 H 2.49 0.02 2 - 260 42 CYS HB3 H 3.23 0.02 2 - 261 42 CYS N N 119.40 0.1 1 - 262 43 GLY H H 7.89 0.02 1 - 263 43 GLY HA2 H 3.53 0.02 2 - 264 43 GLY HA3 H 4.05 0.02 2 - 265 43 GLY N N 111.27 0.1 1 - 266 44 ALA H H 9.16 0.02 1 - 267 44 ALA HA H 4.39 0.02 1 - 268 44 ALA HB H 1.46 0.02 1 - 269 44 ALA N N 127.47 0.1 1 - 270 45 PRO HB2 H 2.41 0.02 2 - 271 45 PRO HB3 H 2.08 0.02 2 - 272 45 PRO HD2 H 3.62 0.02 2 - 273 45 PRO HD3 H 3.83 0.02 2 - 274 45 PRO HG2 H 1.75 0.02 2 - 275 45 PRO HG3 H 1.75 0.02 2 - 276 46 LYS H H 8.23 0.02 1 - 277 46 LYS HA H 4.12 0.02 1 - 278 46 LYS HB2 H 1.96 0.02 2 - 279 46 LYS HB3 H 1.85 0.02 2 - 280 46 LYS HD2 H 1.19 0.02 2 - 281 46 LYS HD3 H 1.19 0.02 2 - 282 46 LYS HE2 H 2.36 0.02 2 - 283 46 LYS HE3 H 2.08 0.02 2 - 284 46 LYS HG2 H 1.51 0.02 2 - 285 46 LYS HG3 H 1.51 0.02 2 - 286 46 LYS N N 117.04 0.1 1 - 287 47 SER H H 8.07 0.02 1 - 288 47 SER HA H 4.38 0.02 1 - 289 47 SER N N 109.12 0.1 1 - 290 48 GLU H H 8.48 0.02 1 - 291 48 GLU HB2 H 2.08 0.02 2 - 292 48 GLU HB3 H 2.08 0.02 2 - 293 48 GLU HG2 H 2.22 0.02 2 - 294 48 GLU HG3 H 2.36 0.02 2 - 295 48 GLU N N 118.20 0.1 1 - 296 49 PHE H H 8.12 0.02 1 - 297 49 PHE HA H 5.44 0.02 1 - 298 49 PHE HB2 H 3.83 0.02 2 - 299 49 PHE HB3 H 2.59 0.02 2 - 300 49 PHE HD1 H 7.39 0.02 1 - 301 49 PHE HD2 H 7.39 0.02 1 - 302 49 PHE HE1 H 7.60 0.02 1 - 303 49 PHE HE2 H 7.60 0.02 1 - 304 49 PHE HZ H 7.67 0.02 1 - 305 49 PHE N N 121.27 0.1 1 - 306 50 GLU H H 9.05 0.02 1 - 307 50 GLU HB2 H 2.17 0.02 2 - 308 50 GLU HB3 H 2.17 0.02 2 - 309 50 GLU HG2 H 1.91 0.02 2 - 310 50 GLU HG3 H 1.82 0.02 2 - 311 50 GLU N N 118.33 0.1 1 - 312 51 ALA H H 8.56 0.02 1 - 313 51 ALA HA H 3.31 0.02 1 - 314 51 ALA HB H 0.93 0.02 1 - 315 51 ALA N N 125.44 0.1 1 - 316 52 ALA H H 8.12 0.02 1 - 317 52 ALA HA H 3.99 0.02 1 - 318 52 ALA HB H 1.10 0.02 1 - 319 52 ALA N N 129.91 0.1 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr15488.str.corr b/train_model/shifts/bmr15488.str.corr deleted file mode 100644 index e66726a..0000000 --- a/train_model/shifts/bmr15488.str.corr +++ /dev/null @@ -1,1227 +0,0 @@ -data_15488 - -#Corrected using PDB structure: 2HZIB -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -#396 H CA 62.82 54.92 -# -#After reference correction, the following residues still -#have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -#282 E C 173.77 178.91 -#303 G C 179.14 172.26 -#419 K C 172.63 179.41 -#452 L C 172.78 179.24 -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -#246 H N 113.94 125.09 -#255 E N 128.82 114.78 -#271 K N 112.14 129.61 -#363 D N 126.90 116.29 -#380 A N 112.33 130.83 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -#297 N H 11.23 8.24 -#306 T H 11.26 9.20 -#318 M H 10.18 7.86 -#363 D H 10.89 7.77 -#409 E H 9.74 7.00 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A -0.23 N/A 0.19 0.32 0.06 -# -#bmr15488.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr15488.str file): -#HA CA CB CO N HN -#N/A -0.23 N/A +0.19 +0.32 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A +/-0.11 N/A +/-0.10 +/-0.24 +/-0.04 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A 0.955 N/A 0.736 0.761 0.649 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A 0.890 N/A 0.764 1.832 0.339 -# - - - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Backbone 1H, 15N, 13CO and 13CA resonance assignment of ABL kinase domain in complex with imatinib -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Vajpai Navratna . . - 2 Strauss Andre . . - 3 Fendrich Gabriele . . - 4 Cowan-Jacob Sandra W. . - 5 Manley Paul W. . - 6 Jahnke Wolfgang . . - 7 Grzesiek Stephan . . - - stop_ - - _BMRB_accession_number 15488 - _BMRB_flat_file_name bmr15488.str - _Entry_type new - _Submission_date 2007-09-25 - _Accession_date 2007-09-25 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '13C chemical shifts' 516 - '1H chemical shifts' 254 - '15N chemical shifts' 254 - - stop_ - -save_ - - -save_citation_1 - _Saveframe_category entry_citation - - _Citation_title 'Backbone NMR resonance assignment for the Abelson kinase domain in complex with imatinib' - _Citation_status published - _Citation_type journal - _PubMed_ID ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Vajpai Navratna . . - 2 Strauss Andre . . - 3 Fendrich Gabriele . . - 4 Cowan-Jacob Sandra W. . - 5 Manley Paul W. . - 6 Jahnke Wolfgang . . - 7 Grzesiek Stephan . . - - stop_ - - _Journal_abbreviation 'Biomol. NMR Assignments' - _Journal_volume . - _Journal_issue . - _Page_first . - _Page_last . - _Year 2008 - -save_ - - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name 'ABL kinase domain with imatinib' - _Enzyme_commission_number 'EC 2.7.1.112' - - loop_ - _Mol_system_component_name - _Mol_label - - 'subunit 1' $ABL_kinase_domain_GAMDP-S229-S500 - 'subunit 2' $STI - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - - loop_ - _Biological_function - - 'signal transdcution pathways, misregulation leads to Leukemia' - - stop_ - -save_ - - -save_ABL_kinase_domain_GAMDP-S229-S500 - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common ABL_kinase_domain_GAMDP-S229-S500 - _Molecular_mass 32014.7 - _Mol_thiol_state 'not reported' - - loop_ - _Biological_function - - 'kinase, signal transduction pathways' - - stop_ - - _Residue_count 277 - _Mol_residue_sequence -; -GAMDPSPNYDKWEMERTDIT -MKHKLGGGQYGEVYEGVWKK -YSLTVAVKTLKEDTMEVEEF -LKEAAVMKEIKHPNLVQLLG -VCTREPPFYIITEFMTYGNL -LDYLRECNRQEVNAVVLLYM -ATQISSAMEYLEKKNFIHRD -LAARNCLVGENHLVKVADFG -LSRLMTGDTYTAHAGAKFPI -KWTAPESLAYNKFSIKSDVW -AFGVLLWEIATYGMSPYPGI -DLSQVYELLEKDYRMERPEG -CPEKVYELMRACWQWNPSDR -PSFAEIHQAFETMFQES -; - - loop_ - _Residue_seq_code - _Residue_author_seq_code - _Residue_label - - 1 224 GLY 2 225 ALA 3 226 MET 4 227 ASP 5 228 PRO - 6 229 SER 7 230 PRO 8 231 ASN 9 232 TYR 10 233 ASP - 11 234 LYS 12 235 TRP 13 236 GLU 14 237 MET 15 238 GLU - 16 239 ARG 17 240 THR 18 241 ASP 19 242 ILE 20 243 THR - 21 244 MET 22 245 LYS 23 246 HIS 24 247 LYS 25 248 LEU - 26 249 GLY 27 250 GLY 28 251 GLY 29 252 GLN 30 253 TYR - 31 254 GLY 32 255 GLU 33 256 VAL 34 257 TYR 35 258 GLU - 36 259 GLY 37 260 VAL 38 261 TRP 39 262 LYS 40 263 LYS - 41 264 TYR 42 265 SER 43 266 LEU 44 267 THR 45 268 VAL - 46 269 ALA 47 270 VAL 48 271 LYS 49 272 THR 50 273 LEU - 51 274 LYS 52 275 GLU 53 276 ASP 54 277 THR 55 278 MET - 56 279 GLU 57 280 VAL 58 281 GLU 59 282 GLU 60 283 PHE - 61 284 LEU 62 285 LYS 63 286 GLU 64 287 ALA 65 288 ALA - 66 289 VAL 67 290 MET 68 291 LYS 69 292 GLU 70 293 ILE - 71 294 LYS 72 295 HIS 73 296 PRO 74 297 ASN 75 298 LEU - 76 299 VAL 77 300 GLN 78 301 LEU 79 302 LEU 80 303 GLY - 81 304 VAL 82 305 CYS 83 306 THR 84 307 ARG 85 308 GLU - 86 309 PRO 87 310 PRO 88 311 PHE 89 312 TYR 90 313 ILE - 91 314 ILE 92 315 THR 93 316 GLU 94 317 PHE 95 318 MET - 96 319 THR 97 320 TYR 98 321 GLY 99 322 ASN 100 323 LEU - 101 324 LEU 102 325 ASP 103 326 TYR 104 327 LEU 105 328 ARG - 106 329 GLU 107 330 CYS 108 331 ASN 109 332 ARG 110 333 GLN - 111 334 GLU 112 335 VAL 113 336 ASN 114 337 ALA 115 338 VAL - 116 339 VAL 117 340 LEU 118 341 LEU 119 342 TYR 120 343 MET - 121 344 ALA 122 345 THR 123 346 GLN 124 347 ILE 125 348 SER - 126 349 SER 127 350 ALA 128 351 MET 129 352 GLU 130 353 TYR - 131 354 LEU 132 355 GLU 133 356 LYS 134 357 LYS 135 358 ASN - 136 359 PHE 137 360 ILE 138 361 HIS 139 362 ARG 140 363 ASP - 141 364 LEU 142 365 ALA 143 366 ALA 144 367 ARG 145 368 ASN - 146 369 CYS 147 370 LEU 148 371 VAL 149 372 GLY 150 373 GLU - 151 374 ASN 152 375 HIS 153 376 LEU 154 377 VAL 155 378 LYS - 156 379 VAL 157 380 ALA 158 381 ASP 159 382 PHE 160 383 GLY - 161 384 LEU 162 385 SER 163 386 ARG 164 387 LEU 165 388 MET - 166 389 THR 167 390 GLY 168 391 ASP 169 392 THR 170 393 TYR - 171 394 THR 172 395 ALA 173 396 HIS 174 397 ALA 175 398 GLY - 176 399 ALA 177 400 LYS 178 401 PHE 179 402 PRO 180 403 ILE - 181 404 LYS 182 405 TRP 183 406 THR 184 407 ALA 185 408 PRO - 186 409 GLU 187 410 SER 188 411 LEU 189 412 ALA 190 413 TYR - 191 414 ASN 192 415 LYS 193 416 PHE 194 417 SER 195 418 ILE - 196 419 LYS 197 420 SER 198 421 ASP 199 422 VAL 200 423 TRP - 201 424 ALA 202 425 PHE 203 426 GLY 204 427 VAL 205 428 LEU - 206 429 LEU 207 430 TRP 208 431 GLU 209 432 ILE 210 433 ALA - 211 434 THR 212 435 TYR 213 436 GLY 214 437 MET 215 438 SER - 216 439 PRO 217 440 TYR 218 441 PRO 219 442 GLY 220 443 ILE - 221 444 ASP 222 445 LEU 223 446 SER 224 447 GLN 225 448 VAL - 226 449 TYR 227 450 GLU 228 451 LEU 229 452 LEU 230 453 GLU - 231 454 LYS 232 455 ASP 233 456 TYR 234 457 ARG 235 458 MET - 236 459 GLU 237 460 ARG 238 461 PRO 239 462 GLU 240 463 GLY - 241 464 CYS 242 465 PRO 243 466 GLU 244 467 LYS 245 468 VAL - 246 469 TYR 247 470 GLU 248 471 LEU 249 472 MET 250 473 ARG - 251 474 ALA 252 475 CYS 253 476 TRP 254 477 GLN 255 478 TRP - 256 479 ASN 257 480 PRO 258 481 SER 259 482 ASP 260 483 ARG - 261 484 PRO 262 485 SER 263 486 PHE 264 487 ALA 265 488 GLU - 266 489 ILE 267 490 HIS 268 491 GLN 269 492 ALA 270 493 PHE - 271 494 GLU 272 495 THR 273 496 MET 274 497 PHE 275 498 GLN - 276 499 GLU 277 500 SER - - stop_ - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - Swiss-Prot P00519 ABL1_HUMAN/c-ABL . . . . . - - stop_ - -save_ - - -save_STI - _Saveframe_category ligand - - _Mol_type non-polymer - _Name_common "STI (4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE)" - _PDB_code STI - _Mol_empirical_formula 'C29 H31 N7 O' - _Molecular_mass 493.603 - _Mol_charge 0 - _Mol_paramagnetic . - _Mol_aromatic yes - _Details -; -Drug used against CML. Also known as Glivec or Gleevec. (Information obtained from PDB's Chemical Component Dictionary -at http://wwpdb-remediation.rutgers.edu/downloads.html -Downloaded on Tue Aug 21 02:37:02 2007) -; - - loop_ - _Atom_name - _PDB_atom_name - _Atom_type - _Atom_chirality - _Atom_charge - _Atom_oxidation_number - _Atom_unpaired_electrons - - C1 C1 C N 0 . ? - C6 C6 C N 0 . ? - C5 C5 C N 0 . ? - C4 C4 C N 0 . ? - N3 N3 N N 0 . ? - C2 C2 C N 0 . ? - C7 C7 C N 0 . ? - C12 C12 C N 0 . ? - C11 C11 C N 0 . ? - N10 N10 N N 0 . ? - C9 C9 C N 0 . ? - N8 N8 N N 0 . ? - N13 N13 N N 0 . ? - C14 C14 C N 0 . ? - C19 C19 C N 0 . ? - C18 C18 C N 0 . ? - C17 C17 C N 0 . ? - C16 C16 C N 0 . ? - C15 C15 C N 0 . ? - N21 N21 N N 0 . ? - C22 C22 C N 0 . ? - C23 C23 C N 0 . ? - C25 C25 C N 0 . ? - C26 C26 C N 0 . ? - C27 C27 C N 0 . ? - C28 C28 C N 0 . ? - C29 C29 C N 0 . ? - C46 C46 C N 0 . ? - N48 N48 N N 0 . ? - C53 C53 C N 0 . ? - C52 C52 C N 0 . ? - N51 N51 N N 0 . ? - C54 C54 C N 0 . ? - C50 C50 C N 0 . ? - C49 C49 C N 0 . ? - O29 O29 O N 0 . ? - C20 C20 C N 0 . ? - H11 H11 H N 0 . ? - H61 H61 H N 0 . ? - H41 H41 H N 0 . ? - H21 H21 H N 0 . ? - H121 H121 H N 0 . ? - H111 H111 H N 0 . ? - H131 H131 H N 0 . ? - H181 H181 H N 0 . ? - H171 H171 H N 0 . ? - H151 H151 H N 0 . ? - H211 H211 H N 0 . ? - H251 H251 H N 0 . ? - H261 H261 H N 0 . ? - H281 H281 H N 0 . ? - H291 H291 H N 0 . ? - H461 H461 H N 0 . ? - H462 H462 H N 0 . ? - H531 H531 H N 0 . ? - H532 H532 H N 0 . ? - H521 H521 H N 0 . ? - H522 H522 H N 0 . ? - H541 H541 H N 0 . ? - H542 H542 H N 0 . ? - H543 H543 H N 0 . ? - H501 H501 H N 0 . ? - H502 H502 H N 0 . ? - H491 H491 H N 0 . ? - H492 H492 H N 0 . ? - H201 H201 H N 0 . ? - H202 H202 H N 0 . ? - H203 H203 H N 0 . ? - - stop_ - - loop_ - _Bond_order - _Bond_atom_one_atom_name - _Bond_atom_two_atom_name - _PDB_bond_atom_one_atom_name - _PDB_bond_atom_two_atom_name - - DOUB C1 C6 C1 C6 - SING C1 C2 C1 C2 - SING C1 H11 C1 H11 - SING C6 C5 C6 C5 - SING C6 H61 C6 H61 - DOUB C5 C4 C5 C4 - SING C5 C7 C5 C7 - SING C4 N3 C4 N3 - SING C4 H41 C4 H41 - DOUB N3 C2 N3 C2 - SING C2 H21 C2 H21 - DOUB C7 C12 C7 C12 - SING C7 N8 C7 N8 - SING C12 C11 C12 C11 - SING C12 H121 C12 H121 - DOUB C11 N10 C11 N10 - SING C11 H111 C11 H111 - SING N10 C9 N10 C9 - DOUB C9 N8 C9 N8 - SING C9 N13 C9 N13 - SING N13 C14 N13 C14 - SING N13 H131 N13 H131 - DOUB C14 C19 C14 C19 - SING C14 C15 C14 C15 - SING C19 C18 C19 C18 - SING C19 C20 C19 C20 - DOUB C18 C17 C18 C17 - SING C18 H181 C18 H181 - SING C17 C16 C17 C16 - SING C17 H171 C17 H171 - DOUB C16 C15 C16 C15 - SING C16 N21 C16 N21 - SING C15 H151 C15 H151 - SING N21 C22 N21 C22 - SING N21 H211 N21 H211 - SING C22 C23 C22 C23 - DOUB C22 O29 C22 O29 - DOUB C23 C25 C23 C25 - SING C23 C29 C23 C29 - SING C25 C26 C25 C26 - SING C25 H251 C25 H251 - DOUB C26 C27 C26 C27 - SING C26 H261 C26 H261 - SING C27 C28 C27 C28 - SING C27 C46 C27 C46 - DOUB C28 C29 C28 C29 - SING C28 H281 C28 H281 - SING C29 H291 C29 H291 - SING C46 N48 C46 N48 - SING C46 H461 C46 H461 - SING C46 H462 C46 H462 - SING N48 C53 N48 C53 - SING N48 C49 N48 C49 - SING C53 C52 C53 C52 - SING C53 H531 C53 H531 - SING C53 H532 C53 H532 - SING C52 N51 C52 N51 - SING C52 H521 C52 H521 - SING C52 H522 C52 H522 - SING N51 C54 N51 C54 - SING N51 C50 N51 C50 - SING C54 H541 C54 H541 - SING C54 H542 C54 H542 - SING C54 H543 C54 H543 - SING C50 C49 C50 C49 - SING C50 H501 C50 H501 - SING C50 H502 C50 H502 - SING C49 H491 C49 H491 - SING C49 H492 C49 H492 - SING C20 H201 C20 H201 - SING C20 H202 C20 H202 - SING C20 H203 C20 H203 - - stop_ - -save_ - - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - _Gene_mnemonic - _Details - - $ABL_kinase_domain_GAMDP-S229-S500 Human 9606 Eukaryota Metazoa Homo sapiens BCR-ABL 'Fusion protein, present in patients suffering from Leukemia.' - - stop_ - -save_ - - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_type - _Vector_name - - $ABL_kinase_domain_GAMDP-S229-S500 'recombinant technology' . Baculovirus-infected "insect cells" . baculovirus Sf9 - - stop_ - -save_ - - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $ABL_kinase_domain_GAMDP-S229-S500 0.45 mM '[U-100% 13C; U-100% 15N]' - BisTris 20 mM 'natural abundance' - 'sodium chloride' 100 mM 'natural abundance' - DTT 3 mM 'natural abundance' - EDTA 2 mM 'natural abundance' - $STI 0.45 mM 'natural abundance' - TCEP 3 mM 'natural abundance' - - stop_ - -save_ - - -save_sample_2 - _Saveframe_category sample - - _Sample_type solution - _Details 'Identical conditions were used in the preparation of selectively labeled ABL-imatinib samples.Following 15N labeled samples were produced: Ala, Gly, Ile, Leu, Met, Phe, Thr, Trp , Tyr , Val to overcome ambiguity.' - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $ABL_kinase_domain_GAMDP-S229-S500 0.45 mM '[U-100% 15N]' - BisTris 20 mM 'natural abundance' - 'sodium chloride' 100 mM 'natural abundance' - DTT 3 mM 'natural abundance' - EDTA 2 mM 'natural abundance' - TCEP 3 mM 'natural abundance' - $STI 0.45 mM 'natural abundance' - - stop_ - -save_ - - -save_NMRPipe - _Saveframe_category software - - _Name NMRPipe - - loop_ - _Vendor - _Address - _Electronic_address - - 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . - - stop_ - - loop_ - _Task - - processing - - stop_ - -save_ - - -save_NMRView - _Saveframe_category software - - _Name NMRView - _Version 5.2.2_01 - - loop_ - _Vendor - _Address - _Electronic_address - - 'Johnson, One Moon Scientific' . . - - stop_ - - loop_ - _Task - - 'data analysis' - - stop_ - -save_ - - -save_PIPP - _Saveframe_category software - - _Name PIPP - - loop_ - _Vendor - _Address - _Electronic_address - - Garrett . . - - stop_ - - loop_ - _Task - - 'peak picking' - - stop_ - -save_ - - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DRX - _Field_strength 800 - _Details -; -Equipped with TCI cryoprobe -triple resonance, tripe-axis pulsed field gradient probes -; - -save_ - - -save_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DRX - _Field_strength 600 - _Details 'Equipped with triple resonance, tripe-axis pulsed field gradient probes' - -save_ - - -save_spectrometer_3 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model UnityPlus - _Field_strength 600 - -save_ - - -save_spectrometer_4 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 600 - -save_ - - -save_3D_HNCO_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCO' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCA_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCA' - _Sample_label $sample_1 - -save_ - - -save_3D_HN(CO)CA_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HN(CO)CA' - _Sample_label $sample_1 - -save_ - - -save_3D_15N-edited_1H-1H_NOESY_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 15N-edited 1H-1H NOESY' - _Sample_label $sample_2 - -save_ - - -save_2D_1H-15N_HSQC_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $sample_1 - -save_ - - -save_2D_1H-15N_HSQC_6 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $sample_2 - -save_ - - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details 'Both Uniformly 13C,15N and uniformly 15N labeled samples are prepared at the same conditions' - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 295.5 1 K - pH 6.5 0.1 pH - pressure 1 . atm - 'ionic strength' 100 . mM - - stop_ - -save_ - - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details '1H, 15N and 13C are referenced relative to the frequency of the 2H lock resonance of water' - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - water H 1 protons ppm 4.773 internal direct ? other parallel 1 - DSS C 13 'methyl protons' ppm 0.0 . indirect ? other parallel 0.2514495 - DSS N 15 'methyl protons' ppm 0.0 . indirect ? other parallel 0.101329118 - - stop_ - -save_ - - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - $sample_2 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name 'subunit 1' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 224 GLY C C 180.17 0.040 1 - 2 224 GLY CA C 43.25 0.040 1 - 3 225 ALA H H 8.65 0.005 1 - 4 225 ALA C C 178.07 0.040 1 - 5 225 ALA CA C 53.11 0.040 1 - 6 225 ALA N N 123.58 0.040 1 - 7 226 MET H H 8.47 0.005 1 - 8 226 MET C C 175.91 0.040 1 - 9 226 MET CA C 54.86 0.040 1 - 10 226 MET N N 117.98 0.040 1 - 11 227 ASP H H 8.07 0.005 1 - 12 227 ASP CA C 52.55 0.040 1 - 13 227 ASP N N 122.89 0.040 1 - 14 228 PRO C C 176.95 0.040 1 - 15 228 PRO CA C 62.94 0.040 1 - 16 229 SER H H 8.39 0.005 1 - 17 229 SER CA C 56.32 0.040 1 - 18 229 SER N N 117.47 0.040 1 - 19 230 PRO C C 176.62 0.040 1 - 20 230 PRO CA C 63.21 0.040 1 - 21 231 ASN H H 8.29 0.005 1 - 22 231 ASN C C 174.75 0.040 1 - 23 231 ASN CA C 52.93 0.040 1 - 24 231 ASN N N 118.26 0.040 1 - 25 232 TYR H H 7.99 0.005 1 - 26 232 TYR C C 175.18 0.040 1 - 27 232 TYR CA C 57.83 0.040 1 - 28 232 TYR N N 120.87 0.040 1 - 29 233 ASP H H 8.17 0.005 1 - 30 233 ASP C C 177.24 0.040 1 - 31 233 ASP CA C 53.18 0.040 1 - 32 233 ASP N N 123.26 0.040 1 - 33 234 LYS H H 8.21 0.005 1 - 34 234 LYS C C 176.66 0.040 1 - 35 234 LYS CA C 57.42 0.040 1 - 36 234 LYS N N 120.28 0.040 1 - 37 235 TRP H H 8.12 0.005 1 - 38 235 TRP C C 176.75 0.040 1 - 39 235 TRP CA C 57.61 0.040 1 - 40 235 TRP N N 119.14 0.040 1 - 41 236 GLU H H 7.38 0.005 1 - 42 236 GLU C C 176.87 0.040 1 - 43 236 GLU CA C 56.39 0.040 1 - 44 236 GLU N N 119.71 0.040 1 - 45 237 MET H H 9.09 0.005 1 - 47 237 MET CA C 54.45 0.040 1 - 48 237 MET N N 127.33 0.040 1 - 49 238 GLU H H 8.64 0.005 1 - 50 238 GLU C C 178.05 0.040 1 - 51 238 GLU CA C 55.21 0.040 1 - 53 239 ARG H H 8.99 0.005 1 - 54 239 ARG C C 178.64 0.040 1 - 55 239 ARG CA C 59.65 0.040 1 - 56 239 ARG N N 127.11 0.040 1 - 57 240 THR H H 7.73 0.005 1 - 58 240 THR C C 175.34 0.040 1 - 59 240 THR CA C 62.82 0.040 1 - 60 240 THR N N 105.97 0.040 1 - 61 241 ASP H H 7.97 0.005 1 - 63 241 ASP CA C 55.34 0.040 1 - 64 241 ASP N N 120.91 0.040 1 - 65 242 ILE H H 7.58 0.005 1 - 66 242 ILE C C 176.01 0.040 1 - 67 242 ILE CA C 57.94 0.040 1 - 69 243 THR H H 9.01 0.005 1 - 70 243 THR C C 174.15 0.040 1 - 71 243 THR CA C 61.22 0.040 1 - 72 243 THR N N 123.95 0.040 1 - 73 244 MET H H 8.87 0.005 1 - 74 244 MET C C 176.43 0.040 1 - 75 244 MET CA C 54.96 0.040 1 - 76 244 MET N N 127.03 0.040 1 - 77 245 LYS H H 8.84 0.005 1 - 78 245 LYS C C 175.22 0.040 1 - 79 245 LYS CA C 55.87 0.040 1 - 80 245 LYS N N 124.04 0.040 1 - 81 246 HIS H H 7.37 0.005 1 - 82 246 HIS C C 174.61 0.040 1 - 83 246 HIS CA C 54.81 0.040 1 - 84 246 HIS N N 113.94 0.040 1 - 85 247 LYS H H 8.87 0.005 1 - 86 247 LYS C C 177.49 0.040 1 - 87 247 LYS CA C 57.61 0.040 1 - 88 247 LYS N N 122.26 0.040 1 - 89 248 LEU H H 9.09 0.005 1 - 90 248 LEU C C 179.56 0.040 1 - 91 248 LEU CA C 55.25 0.040 1 - 92 248 LEU N N 127.76 0.040 1 - 93 249 GLY H H 9.48 0.005 1 - 94 249 GLY C C 176.57 0.040 1 - 95 249 GLY CA C 47.35 0.040 1 - 96 249 GLY N N 112.39 0.040 1 - 97 250 GLY H H 8.64 0.005 1 - 98 250 GLY C C 174.98 0.040 1 - 99 250 GLY CA C 46.37 0.040 1 - 100 250 GLY N N 108.09 0.040 1 - 101 251 GLY H H 7.55 0.005 1 - 102 251 GLY C C 177.25 0.040 1 - 103 251 GLY CA C 45.42 0.040 1 - 104 251 GLY N N 104.08 0.040 1 - 105 252 GLN H H 7.52 0.005 1 - 106 252 GLN C C 174.68 0.040 1 - 107 252 GLN CA C 57.81 0.040 1 - 108 252 GLN N N 119.67 0.040 1 - 109 253 TYR H H 8.24 0.005 1 - 110 253 TYR C C 175.42 0.040 1 - 111 253 TYR CA C 56.13 0.040 1 - 112 253 TYR N N 114.85 0.040 1 - 113 254 GLY H H 7.67 0.005 1 - 114 254 GLY C C 176.28 0.040 1 - 115 254 GLY CA C 45.32 0.040 1 - 116 254 GLY N N 107.47 0.040 1 - 117 255 GLU H H 9.04 0.005 1 - 118 255 GLU C C 174.31 0.040 1 - 119 255 GLU CA C 54.83 0.040 1 - 120 255 GLU N N 128.82 0.040 1 - 121 256 VAL H H 7.62 0.005 1 - 123 256 VAL CA C 60.28 0.040 1 - 124 256 VAL N N 121.40 0.040 1 - 125 257 TYR H H 9.41 0.005 1 - 126 257 TYR C C 175.43 0.040 1 - 127 257 TYR CA C 56.75 0.040 1 - 129 258 GLU H H 8.39 0.005 1 - 130 258 GLU C C 174.85 0.040 1 - 131 258 GLU CA C 55.97 0.040 1 - 132 258 GLU N N 122.47 0.040 1 - 133 259 GLY H H 8.78 0.005 1 - 134 259 GLY C C 172.38 0.040 1 - 135 259 GLY CA C 43.88 0.040 1 - 136 259 GLY N N 113.53 0.040 1 - 137 260 VAL H H 8.67 0.005 1 - 139 260 VAL CA C 60.62 0.040 1 - 140 260 VAL N N 117.70 0.040 1 - 141 261 TRP H H 9.68 0.005 1 - 142 261 TRP C C 177.31 0.040 1 - 143 261 TRP CA C 53.49 0.040 1 - 145 262 LYS H H 8.86 0.005 1 - 146 262 LYS C C 178.69 0.040 1 - 147 262 LYS CA C 60.53 0.040 1 - 148 262 LYS N N 128.96 0.040 1 - 149 263 LYS H H 7.84 0.005 1 - 150 263 LYS C C 175.91 0.040 1 - 151 263 LYS CA C 58.55 0.040 1 - 152 263 LYS N N 117.75 0.040 1 - 153 264 TYR H H 5.99 0.005 1 - 154 264 TYR C C 174.11 0.040 1 - 155 264 TYR CA C 56.11 0.040 1 - 156 264 TYR N N 111.94 0.040 1 - 157 265 SER H H 7.77 0.005 1 - 158 265 SER C C 173.49 0.040 1 - 159 265 SER CA C 58.65 0.040 1 - 160 265 SER N N 115.23 0.040 1 - 161 266 LEU H H 7.12 0.005 1 - 162 266 LEU C C 176.12 0.040 1 - 163 266 LEU CA C 53.11 0.040 1 - 164 266 LEU N N 119.54 0.040 1 - 165 267 THR H H 8.96 0.005 1 - 166 267 THR C C 172.95 0.040 1 - 167 267 THR CA C 64.00 0.040 1 - 168 267 THR N N 125.87 0.040 1 - 169 268 VAL H H 8.60 0.005 1 - 170 268 VAL C C 173.19 0.040 1 - 171 268 VAL CA C 59.57 0.040 1 - 172 268 VAL N N 118.89 0.040 1 - 173 269 ALA H H 8.44 0.005 1 - 174 269 ALA C C 175.78 0.040 1 - 175 269 ALA CA C 50.18 0.040 1 - 176 269 ALA N N 123.15 0.040 1 - 177 270 VAL H H 8.95 0.005 1 - 178 270 VAL C C 175.04 0.040 1 - 179 270 VAL CA C 60.72 0.040 1 - 180 270 VAL N N 120.21 0.040 1 - 181 271 LYS H H 9.69 0.005 1 - 182 271 LYS CA C 55.43 0.040 1 - 183 271 LYS N N 112.14 0.040 1 - 184 272 THR H H 8.69 0.005 1 - 185 272 THR C C 172.75 0.040 1 - 186 272 THR CA C 58.74 0.040 1 - 187 272 THR N N 119.23 0.040 1 - 188 273 LEU H H 8.13 0.005 1 - 189 273 LEU C C 176.26 0.040 1 - 190 273 LEU CA C 53.88 0.040 1 - 191 273 LEU N N 123.83 0.040 1 - 192 274 LYS H H 8.47 0.005 1 - 193 274 LYS C C 176.55 0.040 1 - 194 274 LYS CA C 56.70 0.040 1 - 195 274 LYS N N 125.98 0.040 1 - 196 275 GLU H H 8.61 0.005 1 - 197 275 GLU C C 175.98 0.040 1 - 198 275 GLU CA C 57.59 0.040 1 - 199 275 GLU N N 121.23 0.040 1 - 200 276 ASP H H 8.44 0.005 1 - 201 276 ASP C C 176.52 0.040 1 - 202 276 ASP CA C 54.33 0.040 1 - 203 276 ASP N N 117.40 0.040 1 - 204 277 THR H H 7.62 0.005 1 - 206 277 THR CA C 61.93 0.040 1 - 207 277 THR N N 111.70 0.040 1 - 208 278 MET H H 8.26 0.005 1 - 212 279 GLU H H 8.43 0.005 1 - 216 280 VAL H H 8.22 0.005 1 - 220 281 GLU H H 8.60 0.005 1 - 224 282 GLU H H 7.92 0.005 1 - 228 283 PHE H H 8.03 0.005 1 - 232 284 LEU H H 8.51 0.005 1 - 236 285 LYS H H 8.11 0.005 1 - 240 286 GLU H H 7.77 0.005 1 - 244 287 ALA H H 7.71 0.005 1 - 248 288 ALA H H 7.55 0.005 1 - 252 289 VAL H H 7.94 0.005 1 - 256 290 MET H H 7.75 0.005 1 - 260 291 LYS H H 7.15 0.005 1 - 264 292 GLU H H 7.31 0.005 1 - 268 293 ILE H H 7.10 0.005 1 - 272 294 LYS H H 8.22 0.005 1 - 276 295 HIS H H 8.56 0.005 1 - 281 297 ASN H H 11.17 0.005 1 - 285 298 LEU H H 7.79 0.005 1 - 289 299 VAL H H 7.67 0.005 1 - 293 300 GLN H H 9.24 0.005 1 - 297 301 LEU H H 8.32 0.005 1 - 301 302 LEU H H 9.45 0.005 1 - 305 303 GLY H H 7.82 0.005 1 - 309 304 VAL H H 8.51 0.005 1 - 313 305 CYS H H 8.89 0.005 1 - 317 306 THR H H 11.20 0.005 1 - 321 307 ARG H H 8.28 0.005 1 - 325 308 GLU H H 7.52 0.005 1 - 330 311 PHE H H 8.34 0.005 1 - 334 312 TYR H H 9.07 0.005 1 - 338 313 ILE H H 9.12 0.005 1 - 342 314 ILE H H 8.72 0.005 1 - 346 315 THR H H 9.54 0.005 1 - 350 316 GLU H H 7.41 0.005 1 - 354 317 PHE H H 8.81 0.005 1 - 358 318 MET H H 10.12 0.005 1 - 362 319 THR H H 8.43 0.005 1 - 366 320 TYR H H 7.93 0.005 1 - 370 321 GLY H H 7.47 0.005 1 - 374 322 ASN H H 8.06 0.005 1 - 378 323 LEU H H 8.57 0.005 1 - 382 324 LEU H H 7.24 0.005 1 - 386 325 ASP H H 7.99 0.005 1 - 390 326 TYR H H 8.07 0.005 1 - 394 327 LEU H H 8.72 0.005 1 - 398 328 ARG H H 7.67 0.005 1 - 402 329 GLU H H 7.39 0.005 1 - 406 330 CYS H H 7.22 0.005 1 - 410 331 ASN H H 8.54 0.005 1 - 414 332 ARG H H 8.90 0.005 1 - 418 333 GLN H H 8.01 0.005 1 - 422 334 GLU H H 7.20 0.005 1 - 426 335 VAL H H 8.43 0.005 1 - 430 336 ASN H H 6.80 0.005 1 - 434 337 ALA H H 8.38 0.005 1 - 438 338 VAL H H 7.50 0.005 1 - 442 339 VAL H H 7.43 0.005 1 - 446 340 LEU H H 8.42 0.005 1 - 450 341 LEU H H 7.79 0.005 1 - 454 342 TYR H H 8.45 0.005 1 - 458 343 MET H H 8.88 0.005 1 - 462 344 ALA H H 7.96 0.005 1 - 466 345 THR H H 8.22 0.005 1 - 470 346 GLN H H 7.66 0.005 1 - 474 347 ILE H H 7.75 0.005 1 - 478 348 SER H H 8.45 0.005 1 - 482 349 SER H H 7.62 0.005 1 - 486 350 ALA H H 7.40 0.005 1 - 490 351 MET H H 7.54 0.005 1 - 494 352 GLU H H 8.28 0.005 1 - 498 353 TYR H H 7.38 0.005 1 - 502 354 LEU H H 7.96 0.005 1 - 506 355 GLU H H 8.77 0.005 1 - 510 356 LYS H H 8.23 0.005 1 - 514 357 LYS H H 7.46 0.005 1 - 518 358 ASN H H 7.83 0.005 1 - 522 359 PHE H H 8.16 0.005 1 - 526 360 ILE H H 8.01 0.005 1 - 530 362 ARG H H 9.84 0.005 1 - 534 363 ASP H H 10.83 0.005 1 - 538 364 LEU H H 9.42 0.005 1 - 542 365 ALA H H 6.59 0.005 1 - 546 366 ALA H H 10.31 0.005 1 - 550 367 ARG H H 9.53 0.005 1 - 554 368 ASN H H 7.28 0.005 1 - 558 369 CYS H H 7.46 0.005 1 - 562 370 LEU H H 9.26 0.005 1 - 566 371 VAL H H 8.31 0.005 1 - 570 372 GLY H H 9.19 0.005 1 - 574 373 GLU H H 8.69 0.005 1 - 578 374 ASN H H 9.10 0.005 1 - 582 375 HIS H H 8.54 0.005 1 - 586 376 LEU H H 6.72 0.005 1 - 590 377 VAL H H 8.40 0.005 1 - 594 378 LYS H H 8.60 0.005 1 - 598 379 VAL H H 8.78 0.005 1 - 602 380 ALA H H 8.29 0.005 1 - 606 381 ASP H H 7.42 0.005 1 - 610 382 PHE H H 7.79 0.005 1 - 614 383 GLY H H 8.32 0.005 1 - 618 385 SER H H 8.12 0.005 1 - 622 388 MET H H 8.09 0.005 1 - 626 389 THR H H 8.20 0.005 1 - 630 390 GLY H H 8.52 0.005 1 - 634 391 ASP H H 8.30 0.005 1 - 638 392 THR H H 8.02 0.005 1 - 641 393 TYR H H 8.30 0.005 1 - 646 397 ALA H H 8.50 0.005 1 - 650 398 GLY H H 8.46 0.005 1 - 654 399 ALA H H 8.03 0.005 1 - 658 400 LYS H H 8.07 0.005 1 - 661 403 ILE H H 8.69 0.005 1 - 664 405 TRP H H 8.46 0.005 1 - 668 406 THR H H 7.45 0.005 1 - 672 407 ALA H H 8.47 0.005 1 - 677 409 GLU H H 9.68 0.005 1 - 681 410 SER H H 6.98 0.005 1 - 685 411 LEU H H 7.28 0.005 1 - 689 412 ALA H H 8.04 0.005 1 - 693 413 TYR H H 6.95 0.005 1 - 696 414 ASN H H 7.75 0.005 1 - 700 415 LYS H H 6.91 0.005 1 - 704 416 PHE H H 8.75 0.005 1 - 708 417 SER H H 9.79 0.005 1 - 712 418 ILE H H 9.55 0.005 1 - 716 419 LYS H H 7.88 0.005 1 - 720 420 SER H H 8.45 0.005 1 - 724 421 ASP H H 7.77 0.005 1 - 728 422 VAL H H 8.15 0.005 1 - 732 423 TRP H H 7.39 0.005 1 - 736 424 ALA H H 8.00 0.005 1 - 740 425 PHE H H 9.46 0.005 1 - 744 426 GLY H H 8.30 0.005 1 - 748 427 VAL H H 7.81 0.005 1 - 752 428 LEU H H 9.19 0.005 1 - 756 429 LEU H H 8.81 0.005 1 - 760 430 TRP H H 7.84 0.005 1 - 764 431 GLU H H 9.15 0.005 1 - 768 432 ILE H H 8.56 0.005 1 - 772 433 ALA H H 8.06 0.005 1 - 776 434 THR H H 7.18 0.005 1 - 780 435 TYR H H 7.81 0.005 1 - 784 436 GLY H H 9.50 0.005 1 - 788 437 MET H H 7.47 0.005 1 - 792 438 SER H H 8.30 0.005 1 - 797 440 TYR H H 6.98 0.005 1 - 802 442 GLY H H 8.81 0.005 1 - 806 443 ILE H H 7.37 0.005 1 - 810 444 ASP H H 8.56 0.005 1 - 814 445 LEU H H 8.57 0.005 1 - 818 446 SER H H 8.48 0.005 1 - 822 447 GLN H H 7.87 0.005 1 - 826 448 VAL H H 6.83 0.005 1 - 830 449 TYR H H 8.68 0.005 1 - 834 450 GLU H H 8.24 0.005 1 - 838 451 LEU H H 7.76 0.005 1 - 842 452 LEU H H 8.47 0.005 1 - 846 453 GLU H H 8.60 0.005 1 - 850 454 LYS H H 7.19 0.005 1 - 854 455 ASP H H 7.67 0.005 1 - 858 456 TYR H H 8.07 0.005 1 - 862 457 ARG H H 6.86 0.005 1 - 866 458 MET H H 7.28 0.005 1 - 870 459 GLU H H 8.52 0.005 1 - 874 460 ARG H H 8.27 0.005 1 - 879 462 GLU H H 8.57 0.005 1 - 883 463 GLY H H 8.82 0.005 1 - 887 464 CYS H H 7.77 0.005 1 - 892 466 GLU H H 9.45 0.005 1 - 896 467 LYS H H 9.17 0.005 1 - 900 468 VAL H H 6.88 0.005 1 - 904 469 TYR H H 7.80 0.005 1 - 908 470 GLU H H 8.41 0.005 1 - 912 471 LEU H H 6.99 0.005 1 - 916 472 MET H H 7.74 0.005 1 - 920 473 ARG H H 7.51 0.005 1 - 924 474 ALA H H 7.52 0.005 1 - 928 475 CYS H H 7.44 0.005 1 - 932 476 TRP H H 6.72 0.005 1 - 936 477 GLN H H 6.90 0.005 1 - 940 478 TRP H H 9.54 0.005 1 - 944 479 ASN H H 8.92 0.005 1 - 949 481 SER H H 7.81 0.005 1 - 953 482 ASP H H 7.76 0.005 1 - 957 483 ARG H H 7.30 0.005 1 - 962 485 SER H H 7.97 0.005 1 - 966 486 PHE H H 11.30 0.005 1 - 970 487 ALA H H 8.79 0.005 1 - 974 488 GLU H H 7.85 0.005 1 - 978 489 ILE H H 8.54 0.005 1 - 982 490 HIS H H 9.27 0.005 1 - 986 491 GLN H H 7.85 0.005 1 - 990 492 ALA H H 7.97 0.005 1 - 994 493 PHE H H 8.29 0.005 1 - 998 494 GLU H H 8.62 0.005 1 - 1002 495 THR H H 7.94 0.005 1 - 1006 496 MET H H 7.76 0.005 1 - 1010 497 PHE H H 8.68 0.005 1 - 1014 498 GLN H H 8.06 0.005 1 - 1018 499 GLU H H 7.83 0.005 1 - 1022 500 SER H H 7.58 0.005 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr15529.str.corr b/train_model/shifts/bmr15529.str.corr deleted file mode 100644 index 0d74c6c..0000000 --- a/train_model/shifts/bmr15529.str.corr +++ /dev/null @@ -1,973 +0,0 @@ -data_15529 - -#Corrected using PDB structure: 2FFGA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 74 I CA 57.39 64.17 -# 75 F CA 56.52 61.65 -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 26 Q CB 36.23 29.47 -# 74 I CB 42.10 37.01 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A -0.28 -0.11 N/A -0.47 0.01 -# -#bmr15529.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr15529.str file): -#HA CA CB CO N HN -#N/A -0.20 -0.20 N/A -0.47 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A +/-0.26 +/-0.20 N/A +/-0.42 +/-0.07 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A 0.923 0.991 N/A 0.849 0.756 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A 1.046 0.812 N/A 1.742 0.269 -# - - - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Back bone chemical shifts of B. subtillis protein YkuJ, Northeast Structural Genomics Consortium Target SR360. -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Wang Xu . . - 2 Ho Chi-Kent . . - 3 Janjua Haleema . . - 4 Cunningham Kellie . . - 5 Ma Li-Chung . . - 6 Xiao Rong . . - 7 Liu Jinfeng . . - 8 Baran Michael . . - 9 Acton Thomas B. . - 10 Rost Burkhard . . - 11 Montelione Gaetano T. . - 12 Bansal Sonal . . - 13 Prestegard James H. . - - stop_ - - _BMRB_accession_number 15529 - _BMRB_flat_file_name bmr15529.str - _Entry_type new - _Submission_date 2007-10-17 - _Accession_date 2007-10-17 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details "back bone chemical shifts of the B. subtillis protein YkuJ, NESG target SR360" - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - RDCs 2 - - stop_ - - loop_ - _Data_type - _Data_type_count - - "1H chemical shifts" 70 - "13C chemical shifts" 137 - "15N chemical shifts" 70 - "residual dipolar couplings" 111 - - stop_ - -save_ - - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title "RDC-assisted modeling of symmetric homodimers" - _Citation_status "in preparation" - _Citation_type journal - _PubMed_ID ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Wang Xu . . - 2 Bansal Sonal . . - 3 Prestegard James H. . - - stop_ - - _Journal_abbreviation "Not known" - _Journal_volume ? - _Journal_issue ? - _Journal_CSD ? - _Page_first ? - _Page_last ? - _Year ? - -save_ - - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name sr360 - - loop_ - _Mol_system_component_name - _Mol_label - - SR360 $SR360 - - stop_ - - _System_molecular_weight 10320.8 - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - -save_ - - -save_SR360 - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common SR360 - _Molecular_mass 10320.8 - _Mol_thiol_state "all free" - _Residue_count 87 - _Mol_residue_sequence -; -MSQLMGIITRLQSLQETAEA -ANEPMQRYFEVNGEKICSVK -YFEKNQTFELTVFQKGEKPN -TYPFDNIDMVSIEIFELLQL -EHHHHHH -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 SER 3 GLN 4 LEU 5 MET - 6 GLY 7 ILE 8 ILE 9 THR 10 ARG - 11 LEU 12 GLN 13 SER 14 LEU 15 GLN - 16 GLU 17 THR 18 ALA 19 GLU 20 ALA - 21 ALA 22 ASN 23 GLU 24 PRO 25 MET - 26 GLN 27 ARG 28 TYR 29 PHE 30 GLU - 31 VAL 32 ASN 33 GLY 34 GLU 35 LYS - 36 ILE 37 CYS 38 SER 39 VAL 40 LYS - 41 TYR 42 PHE 43 GLU 44 LYS 45 ASN - 46 GLN 47 THR 48 PHE 49 GLU 50 LEU - 51 THR 52 VAL 53 PHE 54 GLN 55 LYS - 56 GLY 57 GLU 58 LYS 59 PRO 60 ASN - 61 THR 62 TYR 63 PRO 64 PHE 65 ASP - 66 ASN 67 ILE 68 ASP 69 MET 70 VAL - 71 SER 72 ILE 73 GLU 74 ILE 75 PHE - 76 GLU 77 LEU 78 LEU 79 GLN 80 LEU - 81 GLU 82 HIS 83 HIS 84 HIS 85 HIS - 86 HIS 87 HIS - - stop_ - - loop_ - _Database_name - _Database_accession_code - - UNP 034588 - - stop_ - -save_ - - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - _Strain - _Gene_mnemonic - - $SR360 "Bacillus subtilis" 1423 Bacteria ? Bacillus subtilis 168 YkuJ - - stop_ - -save_ - - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Variant - _Vector_name - - $SR360 "recombinant technology" ? Escherichia coli BL21 BL21(DE3) pET-21b - - stop_ - -save_ - - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details "Isotropic sample" - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $SR360 1.2 mM "[U-100% 13C; U-100% 15N]" - D2O 5 % "natural abundance" - DTT 100 mM "natural abundance" - MES 20 mM "natural abundance" - "sodium chloride" 100 mM "natural abundance" - "Calcium Chloride" 5 mM "natural abundance" - - stop_ - -save_ - - -save_sample_2 - _Saveframe_category sample - - _Sample_type solution - _Details "4% C12E5 alignment sample" - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $SR360 1.2 mM "[5% 13C; U-100% 15N]" - D2O 5 % "natural abundance" - DTT 100 mM "natural abundance" - MES 20 mM "natural abundance" - "sodium chloride" 100 mM "natural abundance" - "Calcium Chloride" 5 mM "natural abundance" - "pentaethylene glycol monododecyl ether" 0.04 v/v "natural abundance" - Hexanol 0.006 v/v "natural abundance" - - stop_ - -save_ - - -save_sample_3 - _Saveframe_category sample - - _Sample_type solution - _Details "10mg/ml phage alignment sample" - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $SR360 1.2 mM "[5% 13C; U-100% 15N]" - D2O 5 % "natural abundance" - DTT 100 mM "natural abundance" - MES 20 mM "natural abundance" - "sodium chloride" 100 mM "natural abundance" - "Calcium Chloride" 5 mM "natural abundance" - "Pf1 phage" 0.01 w/v "natural abundance" - - stop_ - -save_ - - -save_NMRPipe - _Saveframe_category software - - _Name NMRPipe - - loop_ - _Vendor - _Address - _Electronic_address - - "Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax" ? ? - - stop_ - - loop_ - _Task - - processing - - stop_ - -save_ - - -save_NMRDraw - _Saveframe_category software - - _Name NMRDraw - - loop_ - _Vendor - _Address - _Electronic_address - - "Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax" ? ? - - stop_ - - loop_ - _Task - - "data analysis" - - stop_ - -save_ - - -save_REDCAT - _Saveframe_category software - - _Name REDCAT - - loop_ - _Vendor - _Address - _Electronic_address - - Valafar,Losonszi,Prestegard ? ? - - stop_ - - loop_ - _Task - - "data analysis" - - stop_ - -save_ - - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model INOVA - _Field_strength 600 - -save_ - - -save_2D_1H-15N_HSQC_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "2D 1H-15N HSQC" - _Sample_label $sample_1 - -save_ - - -save_3D_CBCA(CO)NH_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "3D CBCA(CO)NH" - _Sample_label $sample_1 - -save_ - - -save_3D_HNCACB_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "3D HNCACB" - _Sample_label $sample_1 - -save_ - - -save_2D_IPAP_1H,15N-HSQC_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "2D IPAP 1H,15N-HSQC" - _Sample_label $sample_2 - -save_ - - -save_2D_IPAP_1H-15N_HSQC_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "2D IPAP 1H-15N HSQC" - _Sample_label $sample_3 - -save_ - - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 298 ? K - pH 6.5 ? pH - pressure 1 ? atm - "ionic strength" 0.115 ? M - - stop_ - -save_ - - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 "methyl protons" ppm 0.00 internal direct ? ? ? 1.000000000 - DSS C 13 "methyl protons" ppm 0.00 n/a indirect ? ? ? 0.251449530 - DSS N 15 "methyl protons" ppm 0.00 n/a indirect ? ? ? 0.101329118 - - stop_ - -save_ - - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name SR360 - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 4 LEU H H 8.74 0.03 1 - 2 4 LEU CA C 57.76 0.4 1 - 3 4 LEU CB C 41.71 0.4 1 - 4 4 LEU N N 121.91 0.4 1 - 5 5 MET H H 8.50 0.03 1 - 6 5 MET CA C 58.56 0.4 1 - 7 5 MET CB C 32.47 0.4 1 - 8 5 MET N N 117.64 0.4 1 - 9 6 GLY H H 7.41 0.03 1 - 10 6 GLY CA C 46.90 0.4 1 - 11 6 GLY N N 104.89 0.4 1 - 12 7 ILE H H 7.61 0.03 1 - 13 7 ILE CA C 65.97 0.4 1 - 14 7 ILE CB C 39.26 0.4 1 - 15 7 ILE N N 122.99 0.4 1 - 16 8 ILE H H 8.36 0.03 1 - 17 8 ILE CA C 65.90 0.4 1 - 18 8 ILE CB C 38.92 0.4 1 - 19 8 ILE N N 118.37 0.4 1 - 20 9 THR H H 8.39 0.03 1 - 21 9 THR CA C 66.12 0.4 1 - 22 9 THR CB C 68.56 0.4 1 - 23 9 THR N N 111.20 0.4 1 - 24 10 ARG H H 7.63 0.03 1 - 25 10 ARG CA C 59.48 0.4 1 - 26 10 ARG CB C 30.33 0.4 1 - 27 10 ARG N N 121.99 0.4 1 - 28 11 LEU H H 8.29 0.03 1 - 29 11 LEU CA C 57.91 0.4 1 - 30 11 LEU CB C 40.92 0.4 1 - 31 11 LEU N N 121.35 0.4 1 - 32 12 GLN H H 9.03 0.03 1 - 33 12 GLN CA C 59.06 0.4 1 - 34 12 GLN CB C 28.03 0.4 1 - 35 12 GLN N N 120.96 0.4 1 - 36 13 SER H H 7.93 0.03 1 - 37 13 SER CA C 61.09 0.4 1 - 38 13 SER CB C 62.45 0.4 1 - 39 13 SER N N 113.66 0.4 1 - 40 14 LEU H H 7.61 0.03 1 - 41 14 LEU CA C 57.80 0.4 1 - 42 14 LEU CB C 42.19 0.4 1 - 43 14 LEU N N 122.99 0.4 1 - 44 15 GLN H H 7.74 0.03 1 - 45 15 GLN CA C 58.18 0.4 1 - 46 15 GLN CB C 28.57 0.4 1 - 47 15 GLN N N 116.60 0.4 1 - 48 16 GLU H H 7.95 0.03 1 - 49 16 GLU CA C 58.48 0.4 1 - 50 16 GLU CB C 29.75 0.4 1 - 51 16 GLU N N 117.30 0.4 1 - 52 17 THR H H 8.23 0.03 1 - 53 17 THR CA C 64.82 0.4 1 - 54 17 THR CB C 69.06 0.4 1 - 55 17 THR N N 114.29 0.4 1 - 56 18 ALA H H 8.32 0.03 1 - 57 18 ALA CA C 54.81 0.4 1 - 58 18 ALA CB C 19.82 0.4 1 - 59 18 ALA N N 126.25 0.4 1 - 60 19 GLU H H 8.44 0.03 1 - 61 19 GLU CA C 58.44 0.4 1 - 62 19 GLU CB C 29.40 0.4 1 - 63 19 GLU N N 117.26 0.4 1 - 64 20 ALA H H 7.92 0.03 1 - 65 20 ALA CA C 53.61 0.4 1 - 66 20 ALA CB C 18.61 0.4 1 - 67 20 ALA N N 120.95 0.4 1 - 68 21 ALA H H 7.95 0.03 1 - 72 22 ASN H H 8.25 0.03 1 - 76 23 GLU H H 7.78 0.03 1 - 77 23 GLU CA C 54.15 0.4 1 - 78 23 GLU CB C 31.47 0.4 1 - 79 23 GLU N N 116.46 0.4 1 - 80 26 GLN H H 7.84 0.03 1 - 81 26 GLN CA C 54.01 0.4 1 - 82 26 GLN CB C 36.14 0.4 1 - 83 26 GLN N N 118.94 0.4 1 - 84 27 ARG H H 8.50 0.03 1 - 85 27 ARG CA C 53.95 0.4 1 - 86 27 ARG CB C 33.03 0.4 1 - 87 27 ARG N N 118.97 0.4 1 - 88 28 TYR H H 8.74 0.03 1 - 89 28 TYR CA C 57.35 0.4 1 - 90 28 TYR CB C 40.97 0.4 1 - 91 28 TYR N N 119.30 0.4 1 - 92 29 PHE H H 8.75 0.03 1 - 93 29 PHE CA C 57.88 0.4 1 - 94 29 PHE CB C 40.78 0.4 1 - 95 29 PHE N N 118.20 0.4 1 - 96 30 GLU H H 8.89 0.03 1 - 97 30 GLU CA C 54.32 0.4 1 - 99 30 GLU N N 122.13 0.4 1 - 100 31 VAL H H 8.53 0.03 1 - 101 31 VAL CA C 61.84 0.4 1 - 102 31 VAL CB C 34.74 0.4 1 - 103 31 VAL N N 119.04 0.4 1 - 104 32 ASN H H 9.62 0.03 1 - 105 32 ASN CA C 54.13 0.4 1 - 106 32 ASN CB C 37.34 0.4 1 - 107 32 ASN N N 127.09 0.4 1 - 108 33 GLY H H 8.74 0.03 1 - 109 33 GLY CA C 45.28 0.4 1 - 110 33 GLY N N 103.09 0.4 1 - 111 34 GLU H H 7.83 0.03 1 - 112 34 GLU CA C 54.13 0.4 1 - 113 34 GLU CB C 31.50 0.4 1 - 114 34 GLU N N 120.17 0.4 1 - 115 35 LYS H H 8.72 0.03 1 - 116 35 LYS CA C 57.12 0.4 1 - 117 35 LYS CB C 31.85 0.4 1 - 118 35 LYS N N 123.80 0.4 1 - 119 36 ILE H H 8.90 0.03 1 - 120 36 ILE CA C 60.48 0.4 1 - 121 36 ILE CB C 38.93 0.4 1 - 122 36 ILE N N 123.32 0.4 1 - 123 37 CYS H H 8.16 0.03 1 - 124 37 CYS CA C 55.93 0.4 1 - 125 37 CYS CB C 31.02 0.4 1 - 126 37 CYS N N 111.16 0.4 1 - 127 38 SER H H 9.36 0.03 1 - 128 38 SER CA C 56.38 0.4 1 - 129 38 SER CB C 65.87 0.4 1 - 130 38 SER N N 114.38 0.4 1 - 131 39 VAL H H 9.19 0.03 1 - 132 39 VAL CA C 59.55 0.4 1 - 133 39 VAL CB C 35.51 0.4 1 - 134 39 VAL N N 122.60 0.4 1 - 135 40 LYS H H 8.65 0.03 1 - 136 40 LYS CA C 54.16 0.4 1 - 137 40 LYS CB C 36.92 0.4 1 - 138 40 LYS N N 126.23 0.4 1 - 139 41 TYR H H 8.77 0.03 1 - 140 41 TYR CA C 56.09 0.4 1 - 141 41 TYR CB C 41.27 0.4 1 - 142 41 TYR N N 124.41 0.4 1 - 143 42 PHE H H 8.09 0.03 1 - 144 42 PHE CA C 56.15 0.4 1 - 145 42 PHE CB C 38.85 0.4 1 - 146 42 PHE N N 125.72 0.4 1 - 147 43 GLU H H 8.50 0.03 1 - 148 43 GLU CA C 57.90 0.4 1 - 149 43 GLU CB C 28.68 0.4 1 - 150 43 GLU N N 124.62 0.4 1 - 151 44 LYS H H 8.47 0.03 1 - 152 44 LYS CA C 58.78 0.4 1 - 153 44 LYS CB C 31.71 0.4 1 - 154 44 LYS N N 118.86 0.4 1 - 155 45 ASN H H 7.04 0.03 1 - 156 45 ASN CA C 51.69 0.4 1 - 157 45 ASN CB C 38.35 0.4 1 - 158 45 ASN N N 112.12 0.4 1 - 159 46 GLN H H 7.72 0.03 1 - 160 46 GLN CA C 56.93 0.4 1 - 161 46 GLN CB C 26.07 0.4 1 - 162 46 GLN N N 115.83 0.4 1 - 163 47 THR H H 7.27 0.03 1 - 164 47 THR CA C 60.66 0.4 1 - 165 47 THR CB C 72.23 0.4 1 - 166 47 THR N N 108.22 0.4 1 - 167 48 PHE H H 9.16 0.03 1 - 168 48 PHE CA C 56.44 0.4 1 - 169 48 PHE CB C 42.36 0.4 1 - 170 48 PHE N N 117.67 0.4 1 - 171 49 GLU H H 9.67 0.03 1 - 172 49 GLU CA C 55.93 0.4 1 - 173 49 GLU CB C 32.83 0.4 1 - 174 49 GLU N N 121.71 0.4 1 - 175 50 LEU H H 9.64 0.03 1 - 176 50 LEU CA C 53.71 0.4 1 - 177 50 LEU CB C 45.62 0.4 1 - 178 50 LEU N N 132.73 0.4 1 - 179 51 THR H H 9.71 0.03 1 - 180 51 THR CA C 62.13 0.4 1 - 181 51 THR CB C 69.48 0.4 1 - 182 51 THR N N 125.36 0.4 1 - 183 52 VAL H H 9.05 0.03 1 - 184 52 VAL CA C 62.15 0.4 1 - 185 52 VAL CB C 34.01 0.4 1 - 186 52 VAL N N 126.21 0.4 1 - 187 53 PHE H H 7.58 0.03 1 - 188 53 PHE CA C 57.29 0.4 1 - 190 53 PHE N N 126.20 0.4 1 - 191 54 GLN H H 8.85 0.03 1 - 192 54 GLN CA C 54.75 0.4 1 - 193 54 GLN CB C 31.06 0.4 1 - 194 54 GLN N N 121.74 0.4 1 - 195 55 LYS H H 8.73 0.03 1 - 196 55 LYS CA C 58.00 0.4 1 - 197 55 LYS CB C 31.71 0.4 1 - 198 55 LYS N N 124.49 0.4 1 - 199 56 GLY H H 8.85 0.03 1 - 202 57 GLU H H 7.93 0.03 1 - 203 57 GLU CA C 54.16 0.4 1 - 204 57 GLU CB C 32.73 0.4 1 - 205 57 GLU N N 118.08 0.4 1 - 206 58 LYS H H 8.67 0.03 1 - 207 58 LYS CA C 54.61 0.4 1 - 208 58 LYS CB C 31.67 0.4 1 - 209 58 LYS N N 122.51 0.4 1 - 210 60 ASN H H 7.89 0.03 1 - 214 61 THR H H 8.22 0.03 1 - 215 61 THR CA C 61.06 0.4 1 - 216 61 THR CB C 70.92 0.4 1 - 217 61 THR N N 116.97 0.4 1 - 218 62 TYR H H 9.32 0.03 1 - 219 62 TYR CA C 54.19 0.4 1 - 220 62 TYR CB C 41.22 0.4 1 - 221 62 TYR N N 124.27 0.4 1 - 222 64 PHE H H 9.15 0.03 1 - 223 64 PHE CA C 57.69 0.4 1 - 224 64 PHE CB C 44.74 0.4 1 - 225 64 PHE N N 117.20 0.4 1 - 226 65 ASP H H 8.97 0.03 1 - 227 65 ASP CA C 53.12 0.4 1 - 228 65 ASP CB C 41.28 0.4 1 - 229 65 ASP N N 119.71 0.4 1 - 230 66 ASN H H 7.40 0.03 1 - 231 66 ASN CA C 52.88 0.4 1 - 232 66 ASN CB C 42.18 0.4 1 - 233 66 ASN N N 114.95 0.4 1 - 234 67 ILE H H 9.26 0.03 1 - 235 67 ILE CA C 63.52 0.4 1 - 236 67 ILE CB C 38.17 0.4 1 - 237 67 ILE N N 125.41 0.4 1 - 238 68 ASP H H 7.98 0.03 1 - 239 68 ASP CA C 57.70 0.4 1 - 240 68 ASP CB C 41.51 0.4 1 - 241 68 ASP N N 125.62 0.4 1 - 242 69 MET H H 7.76 0.03 1 - 243 69 MET CA C 57.54 0.4 1 - 244 69 MET CB C 31.73 0.4 1 - 245 69 MET N N 115.79 0.4 1 - 246 70 VAL H H 7.13 0.03 1 - 247 70 VAL CA C 63.56 0.4 1 - 248 70 VAL CB C 30.29 0.4 1 - 249 70 VAL N N 116.49 0.4 1 - 250 71 SER H H 7.26 0.03 1 - 251 71 SER CA C 63.55 0.4 1 - 252 71 SER CB C 61.79 0.4 1 - 253 71 SER N N 119.16 0.4 1 - 254 72 ILE H H 7.37 0.03 1 - 255 72 ILE CA C 65.98 0.4 1 - 256 72 ILE CB C 38.34 0.4 1 - 257 72 ILE N N 120.67 0.4 1 - 258 73 GLU H H 7.02 0.03 1 - 259 73 GLU CA C 59.15 0.4 1 - 260 73 GLU CB C 28.56 0.4 1 - 261 73 GLU N N 118.39 0.4 1 - 262 74 ILE H H 7.91 0.03 1 - 263 74 ILE CA C 57.47 0.4 1 - 264 74 ILE CB C 42.01 0.4 1 - 265 74 ILE N N 120.23 0.4 1 - 266 75 PHE H H 8.04 0.03 1 - 270 76 GLU H H 7.62 0.03 1 - 274 77 LEU H H 7.70 0.03 1 - - stop_ - -save_ - - -save_RDC_list_1 - _Saveframe_category residual_dipolar_couplings - - - loop_ - _Sample_label - - $sample_2 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Spectrometer_frequency_1H 600 - - loop_ - _Residual_dipolar_coupling_ID - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_atom_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_atom_name - _Residual_dipolar_coupling_value - _Software_label - _Atom_one_mol_system_component_name - _Atom_two_mol_system_component_name - _Residual_dipolar_coupling_min_value - _Residual_dipolar_coupling_max_value - - DNH 10 ARG HN 10 ARG N -3.19 $NMRDraw ? ? ? ? - DNH 11 LEU HN 11 LEU N -13.10 $NMRDraw ? ? ? ? - DNH 13 SER HN 13 SER N -1.28 $NMRDraw ? ? ? ? - DNH 15 GLN HN 15 GLN N -10.50 $NMRDraw ? ? ? ? - DNH 16 GLU HN 16 GLU N -4.09 $NMRDraw ? ? ? ? - DNH 30 GLU HN 30 GLU N 2.41 $NMRDraw ? ? ? ? - DNH 17 THR HN 17 THR N -0.46 $NMRDraw ? ? ? ? - DNH 31 VAL HN 31 VAL N -4.68 $NMRDraw ? ? ? ? - DNH 18 ALA HN 18 ALA N -7.46 $NMRDraw ? ? ? ? - DNH 19 GLU HN 19 GLU N -5.87 $NMRDraw ? ? ? ? - DNH 32 ASN HN 32 ASN N -5.20 $NMRDraw ? ? ? ? - DNH 33 GLY HN 33 GLY N 1.70 $NMRDraw ? ? ? ? - DNH 34 GLU HN 34 GLU N -15.55 $NMRDraw ? ? ? ? - DNH 35 LYS HN 35 LYS N -8.03 $NMRDraw ? ? ? ? - DNH 36 ILE HN 36 ILE N 4.29 $NMRDraw ? ? ? ? - DNH 37 CYS HN 37 CYS N 7.20 $NMRDraw ? ? ? ? - DNH 50 LEU HN 50 LEU N 7.49 $NMRDraw ? ? ? ? - DNH 51 THR HN 51 THR N 6.90 $NMRDraw ? ? ? ? - DNH 38 SER HN 38 SER N 7.44 $NMRDraw ? ? ? ? - DNH 52 VAL HN 52 VAL N 4.72 $NMRDraw ? ? ? ? - DNH 39 VAL HN 39 VAL N 7.96 $NMRDraw ? ? ? ? - DNH 53 PHE HN 53 PHE N -3.28 $NMRDraw ? ? ? ? - DNH 54 GLN HN 54 GLN N -10.13 $NMRDraw ? ? ? ? - DNH 55 LYS HN 55 LYS N -11.04 $NMRDraw ? ? ? ? - DNH 56 GLY HN 56 GLY N 1.50 $NMRDraw ? ? ? ? - DNH 70 VAL HN 70 VAL N 8.57 $NMRDraw ? ? ? ? - DNH 57 GLU HN 57 GLU N -1.23 $NMRDraw ? ? ? ? - DNH 58 LYS HN 58 LYS N 4.45 $NMRDraw ? ? ? ? - DNH 71 SER HN 71 SER N 8.71 $NMRDraw ? ? ? ? - DNH 72 ILE HN 72 ILE N 9.26 $NMRDraw ? ? ? ? - DNH 73 GLU HN 73 GLU N 6.30 $NMRDraw ? ? ? ? - DNH 74 ILE HN 74 ILE N 9.74 $NMRDraw ? ? ? ? - DNH 6 GLY HN 6 GLY N -3.25 $NMRDraw ? ? ? ? - DNH 75 PHE HN 75 PHE N 11.16 $NMRDraw ? ? ? ? - DNH 76 GLU HN 76 GLU N 7.89 $NMRDraw ? ? ? ? - DNH 8 ILE HN 8 ILE N -12.50 $NMRDraw ? ? ? ? - DNH 9 THR HN 9 THR N -6.15 $NMRDraw ? ? ? ? - DNH 20 ALA HN 20 ALA N -3.13 $NMRDraw ? ? ? ? - DNH 21 ALA HN 21 ALA N -2.96 $NMRDraw ? ? ? ? - DNH 22 ASN HN 22 ASN N -10.88 $NMRDraw ? ? ? ? - DNH 23 GLU HN 23 GLU N -6.56 $NMRDraw ? ? ? ? - DNH 40 LYS HN 40 LYS N 6.06 $NMRDraw ? ? ? ? - DNH 41 TYR HN 41 TYR N 1.47 $NMRDraw ? ? ? ? - DNH 28 TYR HN 28 TYR N 6.71 $NMRDraw ? ? ? ? - DNH 42 PHE HN 42 PHE N -6.19 $NMRDraw ? ? ? ? - DNH 29 PHE HN 29 PHE N 2.79 $NMRDraw ? ? ? ? - DNH 43 GLU HN 43 GLU N -3.74 $NMRDraw ? ? ? ? - DNH 45 ASN HN 45 ASN N 5.87 $NMRDraw ? ? ? ? - DNH 60 ASN HN 60 ASN N -2.75 $NMRDraw ? ? ? ? - DNH 47 THR HN 47 THR N -11.96 $NMRDraw ? ? ? ? - DNH 48 PHE HN 48 PHE N -2.12 $NMRDraw ? ? ? ? - DNH 61 THR HN 61 THR N 0.83 $NMRDraw ? ? ? ? - DNH 49 GLU HN 49 GLU N 4.54 $NMRDraw ? ? ? ? - DNH 62 TYR HN 62 TYR N 7.05 $NMRDraw ? ? ? ? - DNH 64 PHE HN 64 PHE N -0.98 $NMRDraw ? ? ? ? - DNH 65 ASP HN 65 ASP N -0.58 $NMRDraw ? ? ? ? - DNH 66 ASN HN 66 ASN N 0.12 $NMRDraw ? ? ? ? - DNH 67 ILE HN 67 ILE N 8.40 $NMRDraw ? ? ? ? - DNH 68 ASP HN 68 ASP N 9.24 $NMRDraw ? ? ? ? - - stop_ - -save_ - - -save_RDC_list_2 - _Saveframe_category residual_dipolar_couplings - - - loop_ - _Sample_label - - $sample_3 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Spectrometer_frequency_1H 600 - - loop_ - _Residual_dipolar_coupling_ID - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_atom_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_atom_name - _Residual_dipolar_coupling_value - _Software_label - _Atom_one_mol_system_component_name - _Atom_two_mol_system_component_name - _Residual_dipolar_coupling_min_value - _Residual_dipolar_coupling_max_value - - DNH 4 LEU N 4 LEU HN 0.85 $NMRDraw ? ? ? ? - DNH 5 MET N 5 MET HN -22.44 $NMRDraw ? ? ? ? - DNH 6 GLY N 6 GLY HN -19.06 $NMRDraw ? ? ? ? - DNH 9 THR N 9 THR HN -21.75 $NMRDraw ? ? ? ? - DNH 10 ARG N 10 ARG HN -15.68 $NMRDraw ? ? ? ? - DNH 11 LEU N 11 LEU HN -6.96 $NMRDraw ? ? ? ? - DNH 12 GLN N 12 GLN HN -19.95 $NMRDraw ? ? ? ? - DNH 13 SER N 13 SER HN -18.45 $NMRDraw ? ? ? ? - DNH 16 GLU N 16 GLU HN -19.77 $NMRDraw ? ? ? ? - DNH 17 THR N 17 THR HN -16.95 $NMRDraw ? ? ? ? - DNH 18 ALA N 18 ALA HN -4.56 $NMRDraw ? ? ? ? - DNH 20 ALA N 20 ALA HN -14.67 $NMRDraw ? ? ? ? - DNH 22 ASN N 22 ASN HN 3.91 $NMRDraw ? ? ? ? - DNH 28 TYR N 28 TYR HN -0.08 $NMRDraw ? ? ? ? - DNH 29 PHE N 29 PHE HN -12.24 $NMRDraw ? ? ? ? - DNH 30 GLU N 30 GLU HN -4.37 $NMRDraw ? ? ? ? - DNH 32 ASN N 32 ASN HN 10.35 $NMRDraw ? ? ? ? - DNH 33 GLY N 33 GLY HN 15.17 $NMRDraw ? ? ? ? - DNH 34 GLU N 34 GLU HN 7.79 $NMRDraw ? ? ? ? - DNH 35 LYS N 35 LYS HN 25.78 $NMRDraw ? ? ? ? - DNH 36 ILE N 36 ILE HN -8.67 $NMRDraw ? ? ? ? - DNH 37 CYS N 37 CYS HN -10.99 $NMRDraw ? ? ? ? - DNH 38 SER N 38 SER HN -10.48 $NMRDraw ? ? ? ? - DNH 39 VAL N 39 VAL HN -2.73 $NMRDraw ? ? ? ? - DNH 40 LYS N 40 LYS HN -3.45 $NMRDraw ? ? ? ? - DNH 41 TYR N 41 TYR HN 7.71 $NMRDraw ? ? ? ? - DNH 42 PHE N 42 PHE HN 8.37 $NMRDraw ? ? ? ? - DNH 43 GLU N 43 GLU HN 26.00 $NMRDraw ? ? ? ? - DNH 48 PHE N 48 PHE HN 14.14 $NMRDraw ? ? ? ? - DNH 49 GLU N 49 GLU HN -2.61 $NMRDraw ? ? ? ? - DNH 50 LEU N 50 LEU HN 3.45 $NMRDraw ? ? ? ? - DNH 51 THR N 51 THR HN -11.91 $NMRDraw ? ? ? ? - DNH 52 VAL N 52 VAL HN -16.11 $NMRDraw ? ? ? ? - DNH 53 PHE N 53 PHE HN -10.08 $NMRDraw ? ? ? ? - DNH 54 GLN N 54 GLN HN -7.11 $NMRDraw ? ? ? ? - DNH 55 LYS N 55 LYS HN -3.82 $NMRDraw ? ? ? ? - DNH 56 GLY N 56 GLY HN -2.56 $NMRDraw ? ? ? ? - DNH 58 LYS N 58 LYS HN -8.26 $NMRDraw ? ? ? ? - DNH 61 THR N 61 THR HN -13.29 $NMRDraw ? ? ? ? - DNH 62 TYR N 62 TYR HN -9.37 $NMRDraw ? ? ? ? - DNH 64 PHE N 64 PHE HN 7.41 $NMRDraw ? ? ? ? - DNH 65 ASP N 65 ASP HN -0.86 $NMRDraw ? ? ? ? - DNH 66 ASN N 66 ASN HN -1.87 $NMRDraw ? ? ? ? - DNH 67 ILE N 67 ILE HN -5.44 $NMRDraw ? ? ? ? - DNH 68 ASP N 68 ASP HN 3.15 $NMRDraw ? ? ? ? - DNH 70 VAL N 70 VAL HN -8.21 $NMRDraw ? ? ? ? - DNH 71 SER N 71 SER HN 9.85 $NMRDraw ? ? ? ? - DNH 72 ILE N 72 ILE HN -1.01 $NMRDraw ? ? ? ? - DNH 73 GLU N 73 GLU HN -13.04 $NMRDraw ? ? ? ? - DNH 74 ILE N 74 ILE HN -7.78 $NMRDraw ? ? ? ? - DNH 76 GLU N 76 GLU HN -4.13 $NMRDraw ? ? ? ? - DNH 77 LEU N 77 LEU HN -11.17 $NMRDraw ? ? ? ? - - stop_ - -save_ - diff --git a/train_model/shifts/bmr1553.str.corr b/train_model/shifts/bmr1553.str.corr deleted file mode 100644 index 70cb0c7..0000000 --- a/train_model/shifts/bmr1553.str.corr +++ /dev/null @@ -1,663 +0,0 @@ -data_1553 - -#Corrected using PDB structure: 1TCF_ -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 4 H HA 4.76 3.36 -# 5 V HA 4.24 3.08 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.02 N/A N/A N/A N/A 0.02 -# -#bmr1553.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr1553.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.04 N/A N/A N/A N/A +/-0.10 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.665 N/A N/A N/A N/A 0.629 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.109 N/A N/A N/A N/A 0.305 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Solution Structure of a Polypeptide Dimer Comprising the Fourth Ca+2-Binding -Site of Troponin C by Nuclear Magnetic Resonance Spectroscopy -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Kay Lewis E. . - 2 Forman-Kay Julie D. . - 3 McCubbin William D. . - 4 Kay Cyril M. . - - stop_ - - _BMRB_accession_number 1553 - _BMRB_flat_file_name bmr1553.str - _Entry_type revision - _Submission_date 1995-07-31 - _Accession_date 1996-04-13 - _Entry_origination BMRB - _NMR_STAR_version 2.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 221 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' - 1996-04-13 revision BMRB 'Link to the Protein Data Bank added' - 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' - 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full -; - Kay, Lewis E., Forman-Kay, Julie D., McCubbin, William D., Kay, Cyril M., - "Solution Structure of a Polypeptide Dimer Comprising the Fourth - Ca+2-Binding Site of Troponin C by Nuclear Magnetic Resonance - Spectroscopy," - Biochemistry 30, 4323-4333 (1991). -; - _Citation_title -; -Solution Structure of a Polypeptide Dimer Comprising the Fourth Ca+2-Binding -Site of Troponin C by Nuclear Magnetic Resonance Spectroscopy -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Kay Lewis E. . - 2 Forman-Kay Julie D. . - 3 McCubbin William D. . - 4 Kay Cyril M. . - - stop_ - - _Journal_abbreviation Biochemistry - _Journal_volume 30 - _Page_first 4323 - _Page_last 4333 - _Year 1991 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_troponin_C - _Saveframe_category molecular_system - - _Mol_system_name 'troponin C' - _Abbreviation_common ? - - loop_ - _Mol_system_component_name - _Mol_label - - 'troponin C' $troponin_C - - stop_ - - _System_physical_state ? - _System_oligomer_state ? - _System_paramagnetic ? - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1A2X "A Chain A, Complex Of Troponin C With A 47 Residue (1-47) Fragment Of Troponin I" . - PDB 1TN4 "Four Calcium Tnc" . - PDB 1TCF "Crystal Structure Of Calcium-Saturated Rabbit Skeletal Troponin C" . - PDB 2TN4 "Four Calcium Tnc" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_troponin_C - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common 'troponin C' - _Name_variant 'residues 121-159, fourth Ca2+ binding site TH2' - _Abbreviation_common ? - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 39 - _Mol_residue_sequence -; -ASGEHVTDEEIESLMKDGDK -NNDGRIDFDEFLKMMEGVQ -; - - loop_ - _Residue_seq_code - _Residue_author_seq_code - _Residue_label - - 1 1 ALA 2 2 SER 3 3 GLY 4 4 GLU 5 5 HIS - 6 6 VAL 7 7 THR 8 8 ASP 9 9 GLU 10 10 GLU - 11 11 ILE 12 12 GLU 13 13 SER 14 14 LEU 15 15 MET - 16 16 LYS 17 17 ASP 18 18 GLY 19 19 ASP 20 20 LYS - 21 21 ASN 22 22 ASN 23 23 ASP 24 24 GLY 25 25 ARG - 26 26 ILE 27 27 ASP 28 28 PHE 29 29 ASP 30 30 GLU - 31 31 PHE 32 32 LEU 33 33 LYS 34 34 MET 35 35 MET - 36 36 GLU 37 37 GLY 38 38 VAL 39 39 GLN - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1A2X "A Chain A, Complex Of Troponin C With A 47Residue (1-47) Fragment Of Troponin I" 24.53 159 100 100 2e-15 - PDB 1TCF "Crystal Structure Of Calcium-Saturated RabbitSkeletal Troponin C" 24.53 159 100 100 2e-15 - PDB 1TN4 "Four Calcium Tnc" 24.53 159 100 100 2e-15 - PDB 2TN4 "Four Calcium Tnc" 24.53 159 100 100 2e-15 - EMBL CAC36110.1 "dJ447F3.5.2 (fast troponin C2 (isoform2)) [Homo sapiens]" 26.90 145 100 100 2e-15 - EMBL CAA30737.1 "unnamed protein product [Homo sapiens]" 24.38 160 100 100 2e-15 - EMBL CAA68729.1 "unnamed protein product [Oryctolaguscuniculus]" 24.38 160 100 100 2e-15 - EMBL CAB66117.1 "dJ447F3.5.1 (fast troponin C2 (isoform1)) [Homo sapiens]" 24.38 160 100 100 2e-15 - EMBL CAG46662.1 "TNNC2 [Homo sapiens]" 24.38 160 100 100 2e-15 - GenBank AAA31481.1 "troponin C" 24.38 160 100 100 2e-15 - GenBank AAA61197.1 "fast skeletal muscle troponin C" 24.38 160 100 100 2e-15 - GenBank AAA91854.1 "troponin C" 24.38 160 100 100 2e-15 - GenBank AAH05323.1 "Fast skeletal muscle troponin C [Homosapiens]" 24.38 160 100 100 2e-15 - GenBank AAP36675.1 "Homo sapiens troponin C2, fast[synthetic construct]" 24.22 161 100 100 2e-15 - PIR TPHUCS "troponin C, fast skeletal muscle [validated]- human" 24.38 160 100 100 2e-15 - PIR TPRBCS "troponin C, fast skeletal muscle - rabbit" 24.38 160 100 100 2e-15 - PRF 0408496A "troponin C" 24.53 159 100 100 2e-15 - REF NP_003270.1 "fast skeletal muscle troponin C [Homosapiens]" 24.38 160 100 100 2e-15 - REF XP_215935.2 "similar to TROPONIN C, SKELETAL MUSCLE(STNC) [Rattus norvegicus]" 24.38 160 100 100 2e-15 - SWISS-PROT P02585 "TPCS_HUMAN Troponin C, skeletal muscle" 24.38 160 100 100 2e-15 - SWISS-PROT P02586 "TPCS_RABIT Troponin C, skeletal muscle" 24.38 160 100 100 2e-15 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Genus - _Species - _Strain - _Tissue - - $troponin_C 'domestic rabbit' ? Oryctolagus cuniculus generic 'skeletal muscle' - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - - $troponin_C 'not available' - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - ? ? ? ? - - stop_ - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_condition_set_one - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 6 . na - temperature 309 . K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chem_shift_reference_par_set_one - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Chem_shift_units - _Chem_shift_value - - DSS H ppm 0 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_assignment_data_set_one - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_one - - stop_ - - _Sample_conditions_label $sample_condition_set_one - _Chem_shift_reference_set_label $chem_shift_reference_par_set_one - _Mol_system_component_name 'troponin C' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 3 GLY H H 8.50 . 1 - 2 3 GLY HA2 H 3.99 . 1 - 3 3 GLY HA3 H 3.99 . 1 - 4 4 GLU H H 8.15 . 1 - 5 4 GLU HA H 4.26 . 1 - 6 4 GLU HB2 H 1.87 . 2 - 7 4 GLU HB3 H 1.94 . 2 - 8 4 GLU HG2 H 2.17 . 1 - 9 4 GLU HG3 H 2.17 . 1 - 10 5 HIS H H 8.44 . 1 - 11 5 HIS HA H 4.78 . 1 - 12 5 HIS HB2 H 3.25 . 2 - 13 5 HIS HB3 H 3.13 . 2 - 14 5 HIS HD2 H 7.25 . 1 - 15 5 HIS HE1 H 8.46 . 1 - 16 6 VAL H H 8.23 . 1 - 17 6 VAL HA H 4.26 . 1 - 18 6 VAL HB H 2.06 . 1 - 19 6 VAL HG1 H 0.92 . 1 - 20 6 VAL HG2 H 0.92 . 1 - 21 7 THR H H 8.31 . 1 - 22 7 THR HA H 4.47 . 1 - 23 7 THR HB H 4.47 . 1 - 24 7 THR HG2 H 1.25 . 1 - 25 8 ASP H H 8.53 . 1 - 26 8 ASP HA H 4.48 . 1 - 27 8 ASP HB2 H 2.67 . 2 - 28 8 ASP HB3 H 2.74 . 2 - 29 9 GLU H H 8.50 . 1 - 30 9 GLU HA H 4.14 . 1 - 31 9 GLU HB2 H 2.02 . 1 - 32 9 GLU HB3 H 2.02 . 1 - 33 9 GLU HG2 H 2.33 . 1 - 34 9 GLU HG3 H 2.33 . 1 - 35 10 GLU H H 8.11 . 1 - 36 10 GLU HA H 4.15 . 1 - 37 10 GLU HB2 H 2.02 . 1 - 38 10 GLU HB3 H 2.02 . 1 - 39 10 GLU HG2 H 2.23 . 2 - 40 10 GLU HG3 H 2.32 . 2 - 41 11 ILE H H 8.00 . 1 - 42 11 ILE HA H 3.82 . 1 - 43 11 ILE HB H 2.00 . 1 - 44 11 ILE HG12 H 1.20 . 2 - 45 11 ILE HG13 H 1.57 . 2 - 46 11 ILE HG2 H 0.91 . 1 - 47 11 ILE HD1 H 0.79 . 1 - 48 12 GLU H H 8.29 . 1 - 49 12 GLU HA H 4.00 . 1 - 50 12 GLU HB2 H 2.09 . 1 - 51 12 GLU HB3 H 2.09 . 1 - 52 12 GLU HG2 H 2.23 . 2 - 53 12 GLU HG3 H 2.35 . 2 - 54 13 SER H H 7.93 . 1 - 55 13 SER HA H 4.23 . 1 - 56 13 SER HB2 H 3.95 . 2 - 57 13 SER HB3 H 4.00 . 2 - 58 14 LEU H H 7.91 . 1 - 59 14 LEU HA H 4.16 . 1 - 60 14 LEU HB2 H 1.66 . 1 - 61 14 LEU HB3 H 1.87 . 1 - 62 14 LEU HG H 1.78 . 1 - 63 14 LEU HD1 H 0.90 . 1 - 64 14 LEU HD2 H 0.90 . 1 - 65 15 MET H H 8.12 . 1 - 66 15 MET HA H 4.10 . 1 - 67 15 MET HB2 H 2.08 . 1 - 68 15 MET HB3 H 2.08 . 1 - 69 15 MET HG2 H 2.46 . 2 - 70 15 MET HG3 H 2.60 . 2 - 71 15 MET HE H 1.99 . 1 - 72 16 LYS H H 7.85 . 1 - 73 16 LYS HA H 4.11 . 1 - 74 16 LYS HB2 H 1.89 . 1 - 75 16 LYS HB3 H 1.89 . 1 - 76 16 LYS HG2 H 1.50 . 2 - 77 16 LYS HG3 H 1.58 . 2 - 78 16 LYS HD2 H 1.69 . 1 - 79 16 LYS HD3 H 1.69 . 1 - 80 16 LYS HE2 H 2.99 . 1 - 81 16 LYS HE3 H 2.99 . 1 - 82 17 ASP H H 7.93 . 1 - 83 17 ASP HA H 4.56 . 1 - 84 17 ASP HB2 H 2.67 . 1 - 85 17 ASP HB3 H 2.67 . 1 - 86 18 GLY H H 8.16 . 1 - 87 18 GLY HA2 H 3.79 . 2 - 88 18 GLY HA3 H 4.10 . 2 - 89 19 ASP H H 7.74 . 1 - 90 19 ASP HA H 4.71 . 1 - 91 19 ASP HB2 H 2.43 . 1 - 92 19 ASP HB3 H 3.02 . 1 - 93 20 LYS H H 7.86 . 1 - 94 20 LYS HA H 4.15 . 1 - 95 20 LYS HB2 H 1.90 . 2 - 96 20 LYS HB3 H 1.94 . 2 - 97 20 LYS HG2 H 1.51 . 2 - 98 20 LYS HG3 H 1.59 . 2 - 99 20 LYS HD2 H 1.69 . 1 - 100 20 LYS HD3 H 1.69 . 1 - 101 20 LYS HE2 H 3.03 . 1 - 102 20 LYS HE3 H 3.03 . 1 - 103 21 ASN H H 7.94 . 1 - 104 21 ASN HA H 4.80 . 1 - 105 21 ASN HB2 H 3.27 . 1 - 106 21 ASN HB3 H 2.84 . 1 - 107 21 ASN HD21 H 6.70 . 2 - 108 21 ASN HD22 H 7.82 . 2 - 109 22 ASN H H 7.75 . 1 - 110 22 ASN HA H 4.43 . 1 - 111 22 ASN HB2 H 2.65 . 2 - 112 22 ASN HB3 H 3.05 . 2 - 113 22 ASN HD21 H 6.71 . 2 - 114 22 ASN HD22 H 7.48 . 2 - 115 23 ASP H H 8.38 . 1 - 116 23 ASP HA H 4.71 . 1 - 117 23 ASP HB2 H 3.06 . 1 - 118 23 ASP HB3 H 2.40 . 1 - 119 24 GLY H H 10.05 . 1 - 120 24 GLY HA2 H 3.53 . 2 - 121 24 GLY HA3 H 4.10 . 2 - 122 25 ARG H H 7.94 . 1 - 123 25 ARG HA H 4.75 . 1 - 124 25 ARG HB2 H 1.67 . 1 - 125 25 ARG HB3 H 1.67 . 1 - 126 25 ARG HG2 H 1.41 . 2 - 127 25 ARG HG3 H 1.48 . 2 - 128 25 ARG HD2 H 3.10 . 1 - 129 25 ARG HD3 H 3.10 . 1 - 130 26 ILE H H 9.02 . 1 - 131 26 ILE HA H 4.98 . 1 - 132 26 ILE HB H 2.05 . 1 - 133 26 ILE HG12 H 1.23 . 2 - 134 26 ILE HG13 H 1.42 . 2 - 135 26 ILE HG2 H 1.05 . 1 - 136 26 ILE HD1 H 0.81 . 1 - 137 27 ASP H H 8.86 . 1 - 138 27 ASP HA H 4.98 . 1 - 139 27 ASP HB2 H 3.22 . 1 - 140 27 ASP HB3 H 2.66 . 1 - 141 28 PHE H H 8.63 . 1 - 142 28 PHE HA H 3.73 . 1 - 143 28 PHE HB2 H 2.98 . 1 - 144 28 PHE HB3 H 2.91 . 1 - 145 28 PHE HD1 H 6.94 . 1 - 146 28 PHE HD2 H 6.94 . 1 - 147 28 PHE HE1 H 7.28 . 1 - 148 28 PHE HE2 H 7.28 . 1 - 149 28 PHE HZ H 7.35 . 1 - 150 29 ASP H H 7.99 . 1 - 151 29 ASP HA H 4.19 . 1 - 152 29 ASP HB2 H 2.64 . 1 - 153 29 ASP HB3 H 2.71 . 1 - 154 30 GLU H H 8.45 . 1 - 155 30 GLU HA H 3.96 . 1 - 156 30 GLU HB2 H 2.50 . 1 - 157 30 GLU HB3 H 2.22 . 1 - 158 30 GLU HG2 H 2.28 . 2 - 159 30 GLU HG3 H 2.85 . 2 - 160 31 PHE H H 8.83 . 1 - 161 31 PHE HA H 4.04 . 1 - 162 31 PHE HB2 H 2.99 . 1 - 163 31 PHE HB3 H 3.09 . 1 - 164 31 PHE HD1 H 6.85 . 1 - 165 31 PHE HD2 H 6.85 . 1 - 166 31 PHE HE1 H 7.18 . 1 - 167 31 PHE HE2 H 7.18 . 1 - 168 31 PHE HZ H 7.19 . 1 - 169 32 LEU H H 8.22 . 1 - 170 32 LEU HA H 3.57 . 1 - 171 32 LEU HB2 H 1.60 . 1 - 172 32 LEU HB3 H 1.60 . 1 - 173 32 LEU HG H 1.30 . 1 - 174 32 LEU HD1 H 0.63 . 2 - 175 32 LEU HD2 H 0.72 . 2 - 176 33 LYS H H 7.51 . 1 - 177 33 LYS HA H 4.00 . 1 - 178 33 LYS HB2 H 1.85 . 1 - 179 33 LYS HB3 H 1.85 . 1 - 180 33 LYS HG2 H 1.46 . 2 - 181 33 LYS HG3 H 1.54 . 2 - 182 33 LYS HD2 H 1.64 . 1 - 183 33 LYS HD3 H 1.64 . 1 - 184 33 LYS HE2 H 2.95 . 1 - 185 33 LYS HE3 H 2.95 . 1 - 186 34 MET H H 7.82 . 1 - 187 34 MET HA H 4.11 . 1 - 188 34 MET HB2 H 2.04 . 1 - 189 34 MET HB3 H 2.15 . 1 - 190 34 MET HG2 H 2.47 . 2 - 191 34 MET HG3 H 2.55 . 2 - 192 34 MET HE H 1.96 . 1 - 193 35 MET H H 7.62 . 1 - 194 35 MET HA H 4.11 . 1 - 195 35 MET HB2 H 2.05 . 1 - 196 35 MET HB3 H 2.05 . 1 - 197 35 MET HG2 H 2.25 . 2 - 198 35 MET HG3 H 2.39 . 2 - 199 35 MET HE H 1.86 . 1 - 200 36 GLU H H 7.62 . 1 - 201 36 GLU HA H 4.29 . 1 - 202 36 GLU HB2 H 1.87 . 1 - 203 36 GLU HB3 H 1.76 . 1 - 204 36 GLU HG2 H 2.00 . 1 - 205 36 GLU HG3 H 2.00 . 1 - 206 37 GLY H H 8.01 . 1 - 207 37 GLY HA2 H 3.95 . 2 - 208 37 GLY HA3 H 4.00 . 2 - 209 38 VAL H H 7.62 . 1 - 210 38 VAL HA H 4.15 . 1 - 211 38 VAL HB H 2.15 . 1 - 212 38 VAL HG1 H 0.92 . 1 - 213 38 VAL HG2 H 0.92 . 1 - 214 39 GLN H H 7.81 . 1 - 215 39 GLN HA H 4.16 . 1 - 216 39 GLN HB2 H 1.93 . 1 - 217 39 GLN HB3 H 1.93 . 1 - 218 39 GLN HG2 H 2.29 . 1 - 219 39 GLN HG3 H 2.29 . 1 - 220 39 GLN HE21 H 6.85 . 2 - 221 39 GLN HE22 H 7.40 . 2 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr15548.str.corr b/train_model/shifts/bmr15548.str.corr deleted file mode 100644 index 8d3a74e..0000000 --- a/train_model/shifts/bmr15548.str.corr +++ /dev/null @@ -1,957 +0,0 @@ -data_15548 - -#Corrected using PDB structure: 2OCTA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 59 V CA 45.13 61.26 -# 62 E CA 45.12 57.23 -# 80 L CA 58.13 53.10 -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 49 A CB 16.51 22.10 -# 62 E CB 49.56 29.60 -# 80 L CB 39.29 45.28 -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -# 62 E N 110.89 125.89 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A 0.15 0.00 0.02 -0.21 0.01 -# -#bmr15548.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr15548.str file): -#HA CA CB CO N HN -#N/A +0.07 +0.07 +0.02 -0.21 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A +/-0.21 +/-0.19 +/-0.18 +/-0.41 +/-0.08 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A 0.826 0.982 0.766 0.796 0.657 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A 0.990 0.861 0.865 1.920 0.367 -# - - - -save_entry_information - _Saveframe_category entry_information - - _Entry_title "Backbone assignment of stefin B monomer" - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Morgan Gareth J. . - 2 Hounslow Andrea M. . - 3 Waltho Jonathan P. . - - stop_ - - _BMRB_accession_number 15548 - _BMRB_flat_file_name bmr15548.str - _Entry_type new - _Submission_date 2007-11-08 - _Accession_date 2007-11-08 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details -; -stefin B -(cystatin B) -; - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - "1H chemical shifts" 91 - "13C chemical shifts" 283 - "15N chemical shifts" 91 - - stop_ - -save_ - - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Exclusion of the Native alpha-Helix from the Amyloid Fibrils -2 of a Mixed alpha/beta Protein -; - _Citation_status "in press" - _Citation_type journal - _PubMed_ID ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Morgan Gareth J. . - 2 Giannini Silva . . - 3 Hounslow Andrea M. . - 4 Craven C Jeremy . - 5 Zerovnik Eva . . - 6 Turk Vito . . - 7 Waltho Jonathan P. . - 8 Staniforth Rosemary A. . - - stop_ - - _Journal_abbreviation "J. Mol. Biol." - _Journal_volume ? - _Journal_issue ? - _Journal_CSD ? - _Page_first ? - _Page_last ? - _Year 2007 - - loop_ - _Keyword - - amyloid - cystatin - "fibril structure" - "H-D exchange" - neurodegeneration - - stop_ - -save_ - - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name "stefin B" - - loop_ - _Mol_system_component_name - _Mol_label - - "stefin B" $stefin_B - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _Details Monomer - -save_ - - -save_stefin_B - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common stefin_B - _Molecular_mass 11124 - _Mol_thiol_state "not present" - _Residue_count 98 - _Mol_residue_sequence -; -MMSGAPSATQPATAETQHIA -DQVRSQLEEKENKKFPVFKA -VSFKSQVVAGTNYFIKVHVG -DEDFVHLRVFQSLPHENKPL -TLSNYQTNKAKHDELTYF -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 MET 3 SER 4 GLY 5 ALA - 6 PRO 7 SER 8 ALA 9 THR 10 GLN - 11 PRO 12 ALA 13 THR 14 ALA 15 GLU - 16 THR 17 GLN 18 HIS 19 ILE 20 ALA - 21 ASP 22 GLN 23 VAL 24 ARG 25 SER - 26 GLN 27 LEU 28 GLU 29 GLU 30 LYS - 31 GLU 32 ASN 33 LYS 34 LYS 35 PHE - 36 PRO 37 VAL 38 PHE 39 LYS 40 ALA - 41 VAL 42 SER 43 PHE 44 LYS 45 SER - 46 GLN 47 VAL 48 VAL 49 ALA 50 GLY - 51 THR 52 ASN 53 TYR 54 PHE 55 ILE - 56 LYS 57 VAL 58 HIS 59 VAL 60 GLY - 61 ASP 62 GLU 63 ASP 64 PHE 65 VAL - 66 HIS 67 LEU 68 ARG 69 VAL 70 PHE - 71 GLN 72 SER 73 LEU 74 PRO 75 HIS - 76 GLU 77 ASN 78 LYS 79 PRO 80 LEU - 81 THR 82 LEU 83 SER 84 ASN 85 TYR - 86 GLN 87 THR 88 ASN 89 LYS 90 ALA - 91 LYS 92 HIS 93 ASP 94 GLU 95 LEU - 96 THR 97 TYR 98 PHE - - stop_ - -save_ - - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $stefin_B ? 9606 Eukaryota Metazoa Homo sapiens - - stop_ - -save_ - - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $stefin_B "recombinant technology" ? Escherichia coli BL21(DE3) pET - - stop_ - -save_ - - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $stefin_B 1 mM "[U-99% 13C; U-99% 15N]" - "sodium phosphate" 10 mM "natural abundance" - "sodium chloride" 100 mM "natural abundance" - H20 90 % "natural abundance" - D2O 10 % ? - - stop_ - -save_ - - -save_Felix - _Saveframe_category software - - _Name Felix - _Version 2004 - - loop_ - _Vendor - _Address - _Electronic_address - - "Accelrys Software Inc." ? ? - - stop_ - - loop_ - _Task - - "data analysis" - - stop_ - -save_ - - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DRX - _Field_strength 800 - -save_ - - -save_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DRX - _Field_strength 600 - -save_ - - -save_spectrometer_3 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DRX - _Field_strength 500 - -save_ - - -save_2D_1H-15N_HSQC_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "2D 1H-15N HSQC" - _Sample_label $sample_1 - -save_ - - -save_3D_HNCO_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "3D HNCO" - _Sample_label $sample_1 - -save_ - - -save_3D_HNCA_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "3D HNCA" - _Sample_label $sample_1 - -save_ - - -save_3D_CBCA(CO)NH_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "3D CBCA(CO)NH" - _Sample_label $sample_1 - -save_ - - -save_3D_HNCACB_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "3D HNCACB" - _Sample_label $sample_1 - -save_ - - -save_3D_HN(CA)CO_6 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "3D HN(CA)CO" - _Sample_label $sample_1 - -save_ - - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 298 ? K - pH 6.0 ? pH - pressure 1 ? atm - "ionic strength" 110 ? mM - - stop_ - -save_ - - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 "methyl protons" ppm 0.00 internal direct ? ? ? 1.000000000 - DSS C 13 "methyl protons" ppm 0.00 n/a indirect ? ? ? 0.251449530 - DSS N 15 "methyl protons" ppm 0.00 n/a indirect ? ? ? 0.101329118 - - stop_ - -save_ - - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Software_label - - $Felix - - stop_ - - loop_ - _Experiment_label - - "2D 1H-15N HSQC" - "3D HNCO" - "3D HNCA" - "3D CBCA(CO)NH" - "3D HNCACB" - "3D HN(CA)CO" - - stop_ - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name "stefin B" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 MET H H 8.24 0.005 1 - 2 1 MET C C 176.70 0.05 1 - 3 1 MET CA C 55.75 0.05 1 - 4 1 MET CB C 32.93 0.05 1 - 5 1 MET N N 125.57 0.05 1 - 6 2 MET H H 8.40 0.005 1 - 7 2 MET C C 176.15 0.05 1 - 8 2 MET CA C 55.67 0.05 1 - 9 2 MET CB C 32.89 0.05 1 - 10 2 MET N N 121.30 0.05 1 - 11 3 SER H H 8.20 0.005 1 - 12 3 SER CA C 58.46 0.05 1 - 13 3 SER CB C 63.63 0.05 1 - 14 3 SER N N 116.80 0.05 1 - 15 4 GLY C C 173.31 0.05 1 - 16 4 GLY CA C 45.00 0.05 1 - 17 5 ALA H H 8.07 0.005 1 - 18 5 ALA C C 175.85 0.05 1 - 19 5 ALA CA C 50.56 0.05 1 - 20 5 ALA CB C 18.42 0.05 1 - 21 5 ALA N N 124.11 0.05 1 - 22 6 PRO C C 176.51 0.05 1 - 23 6 PRO CA C 62.75 0.05 1 - 24 6 PRO CB C 31.97 0.05 1 - 25 7 SER H H 8.56 0.005 1 - 26 7 SER C C 176.48 0.05 1 - 27 7 SER CA C 58.07 0.05 1 - 28 7 SER CB C 65.09 0.05 1 - 29 7 SER N N 116.38 0.05 1 - 30 8 ALA H H 8.19 0.005 1 - 31 8 ALA C C 178.05 0.05 1 - 32 8 ALA CA C 52.08 0.05 1 - 33 8 ALA CB C 19.43 0.05 1 - 34 8 ALA N N 122.46 0.05 1 - 35 9 THR H H 8.48 0.005 1 - 36 9 THR C C 176.62 0.05 1 - 37 9 THR CA C 63.71 0.05 1 - 38 9 THR CB C 68.75 0.05 1 - 39 9 THR N N 118.51 0.05 1 - 40 10 GLN H H 8.85 0.005 1 - 41 10 GLN C C 172.55 0.05 1 - 42 10 GLN CA C 52.46 0.05 1 - 43 10 GLN CB C 31.41 0.05 1 - 44 10 GLN N N 127.05 0.05 1 - 45 11 PRO C C 176.13 0.05 1 - 46 11 PRO CA C 62.30 0.05 1 - 47 11 PRO CB C 31.95 0.05 1 - 48 12 ALA H H 7.39 0.005 1 - 49 12 ALA C C 177.40 0.05 1 - 50 12 ALA CA C 52.46 0.05 1 - 51 12 ALA CB C 19.77 0.05 1 - 52 12 ALA N N 121.23 0.05 1 - 53 13 THR H H 8.45 0.005 1 - 54 13 THR C C 175.70 0.05 1 - 55 13 THR CA C 59.52 0.05 1 - 56 13 THR CB C 72.09 0.05 1 - 57 13 THR N N 112.00 0.05 1 - 58 14 ALA H H 8.86 0.005 1 - 59 14 ALA C C 180.63 0.05 1 - 60 14 ALA CA C 55.31 0.05 1 - 61 14 ALA CB C 18.12 0.05 1 - 62 14 ALA N N 122.46 0.05 1 - 63 15 GLU H H 8.02 0.005 1 - 64 15 GLU C C 177.80 0.05 1 - 65 15 GLU CA C 59.09 0.05 1 - 66 15 GLU CB C 29.23 0.05 1 - 67 15 GLU N N 118.60 0.05 1 - 68 16 THR H H 7.29 0.005 1 - 69 16 THR C C 177.02 0.05 1 - 70 16 THR CA C 65.02 0.05 1 - 71 16 THR CB C 67.85 0.05 1 - 72 16 THR N N 116.35 0.05 1 - 73 17 GLN H H 7.86 0.005 1 - 74 17 GLN C C 176.24 0.05 1 - 75 17 GLN CA C 58.07 0.05 1 - 76 17 GLN CB C 28.28 0.05 1 - 77 17 GLN N N 118.08 0.05 1 - 78 18 HIS H H 7.91 0.005 1 - 79 18 HIS C C 177.49 0.05 1 - 80 18 HIS CA C 59.02 0.05 1 - 81 18 HIS CB C 28.45 0.05 1 - 82 18 HIS N N 118.14 0.05 1 - 83 19 ILE H H 7.75 0.005 1 - 84 19 ILE C C 176.95 0.05 1 - 85 19 ILE CA C 65.52 0.05 1 - 86 19 ILE CB C 37.61 0.05 1 - 87 19 ILE N N 119.58 0.05 1 - 88 20 ALA H H 7.65 0.005 1 - 89 20 ALA C C 179.22 0.05 1 - 90 20 ALA CA C 55.23 0.05 1 - 91 20 ALA CB C 16.96 0.05 1 - 92 20 ALA N N 119.19 0.05 1 - 93 21 ASP H H 9.12 0.005 1 - 94 21 ASP C C 179.67 0.05 1 - 95 21 ASP CA C 57.60 0.05 1 - 96 21 ASP CB C 40.36 0.05 1 - 97 21 ASP N N 117.17 0.05 1 - 98 22 GLN H H 7.71 0.005 1 - 99 22 GLN C C 177.65 0.05 1 - 100 22 GLN CA C 57.99 0.05 1 - 101 22 GLN CB C 30.14 0.05 1 - 102 22 GLN N N 117.19 0.05 1 - 103 23 VAL H H 7.38 0.005 1 - 104 23 VAL C C 175.77 0.05 1 - 105 23 VAL CA C 60.47 0.05 1 - 106 23 VAL CB C 32.46 0.05 1 - 107 23 VAL N N 107.90 0.05 1 - 108 24 ARG H H 7.27 0.005 1 - 109 24 ARG C C 177.49 0.05 1 - 110 24 ARG CA C 60.02 0.05 1 - 111 24 ARG CB C 31.02 0.05 1 - 112 24 ARG N N 125.22 0.05 1 - 113 25 SER H H 8.98 0.005 1 - 114 25 SER C C 177.49 0.05 1 - 115 25 SER CA C 61.81 0.05 1 - 116 25 SER N N 112.50 0.05 1 - 117 26 GLN H H 7.44 0.005 1 - 118 26 GLN C C 178.19 0.05 1 - 119 26 GLN CA C 58.60 0.05 1 - 120 26 GLN CB C 29.19 0.05 1 - 121 26 GLN N N 121.55 0.05 1 - 122 27 LEU H H 7.31 0.005 1 - 123 27 LEU C C 177.80 0.05 1 - 124 27 LEU CA C 58.01 0.05 1 - 125 27 LEU CB C 41.70 0.05 1 - 126 27 LEU N N 120.66 0.05 1 - 127 28 GLU H H 8.48 0.005 1 - 128 28 GLU C C 179.84 0.05 1 - 129 28 GLU CA C 59.89 0.05 1 - 130 28 GLU CB C 29.66 0.05 1 - 131 28 GLU N N 117.57 0.05 1 - 132 29 GLU H H 7.89 0.005 1 - 133 29 GLU C C 179.21 0.05 1 - 134 29 GLU CA C 59.02 0.05 1 - 135 29 GLU CB C 29.62 0.05 1 - 136 29 GLU N N 118.14 0.05 1 - 137 30 LYS H H 7.55 0.005 1 - 138 30 LYS C C 178.89 0.05 1 - 139 30 LYS CA C 59.03 0.05 1 - 140 30 LYS CB C 32.96 0.05 1 - 141 30 LYS N N 119.22 0.05 1 - 142 31 GLU H H 8.20 0.005 1 - 143 31 GLU C C 175.38 0.05 1 - 144 31 GLU CA C 55.67 0.05 1 - 145 31 GLU CB C 31.03 0.05 1 - 146 31 GLU N N 114.14 0.05 1 - 147 32 ASN H H 7.73 0.005 1 - 148 32 ASN C C 173.64 0.05 1 - 149 32 ASN CA C 53.80 0.05 1 - 150 32 ASN CB C 37.47 0.05 1 - 151 32 ASN N N 118.24 0.05 1 - 152 33 LYS H H 7.70 0.005 1 - 153 33 LYS C C 172.71 0.05 1 - 154 33 LYS CA C 54.86 0.05 1 - 155 33 LYS CB C 35.60 0.05 1 - 156 33 LYS N N 115.13 0.05 1 - 157 34 LYS H H 7.61 0.005 1 - 158 34 LYS C C 173.49 0.05 1 - 159 34 LYS CA C 53.48 0.05 1 - 160 34 LYS CB C 33.26 0.05 1 - 161 34 LYS N N 116.97 0.05 1 - 162 35 PHE H H 8.86 0.005 1 - 163 35 PHE C C 174.76 0.05 1 - 164 35 PHE CA C 56.70 0.05 1 - 165 35 PHE CB C 39.47 0.05 1 - 166 35 PHE N N 124.04 0.05 1 - 167 36 PRO C C 176.53 0.05 1 - 168 36 PRO CA C 64.14 0.05 1 - 169 36 PRO CB C 31.89 0.05 1 - 170 37 VAL H H 7.22 0.005 1 - 171 37 VAL C C 172.41 0.05 1 - 172 37 VAL CA C 60.37 0.05 1 - 173 37 VAL CB C 35.19 0.05 1 - 174 37 VAL N N 117.07 0.05 1 - 175 38 PHE H H 8.45 0.005 1 - 176 38 PHE C C 173.34 0.05 1 - 177 38 PHE CA C 58.61 0.05 1 - 178 38 PHE CB C 39.81 0.05 1 - 179 38 PHE N N 126.78 0.05 1 - 180 39 LYS H H 8.08 0.005 1 - 181 39 LYS C C 175.31 0.05 1 - 182 39 LYS CA C 54.32 0.05 1 - 183 39 LYS CB C 35.24 0.05 1 - 184 39 LYS N N 124.61 0.05 1 - 185 40 ALA H H 9.72 0.005 1 - 186 40 ALA C C 176.62 0.05 1 - 187 40 ALA CA C 52.90 0.05 1 - 188 40 ALA CB C 18.29 0.05 1 - 189 40 ALA N N 130.58 0.05 1 - 190 41 VAL H H 9.20 0.005 1 - 191 41 VAL C C 176.94 0.05 1 - 192 41 VAL CA C 63.65 0.05 1 - 193 41 VAL CB C 34.72 0.05 1 - 194 41 VAL N N 119.08 0.05 1 - 195 42 SER H H 7.73 0.005 1 - 196 42 SER C C 172.56 0.05 1 - 197 42 SER CA C 57.11 0.05 1 - 198 42 SER CB C 65.01 0.05 1 - 199 42 SER N N 114.19 0.05 1 - 200 43 PHE H H 9.51 0.005 1 - 201 43 PHE C C 172.32 0.05 1 - 202 43 PHE CA C 56.66 0.05 1 - 203 43 PHE CB C 43.69 0.05 1 - 204 43 PHE N N 116.37 0.05 1 - 205 44 LYS H H 9.31 0.005 1 - 206 44 LYS C C 175.61 0.05 1 - 207 44 LYS CA C 55.75 0.05 1 - 208 44 LYS CB C 38.52 0.05 1 - 209 44 LYS N N 116.69 0.05 1 - 210 45 SER H H 8.89 0.005 1 - 211 45 SER C C 173.35 0.05 1 - 212 45 SER CA C 56.27 0.05 1 - 213 45 SER CB C 66.93 0.05 1 - 214 45 SER N N 115.58 0.05 1 - 215 46 GLN H H 8.95 0.005 1 - 216 46 GLN C C 173.73 0.05 1 - 217 46 GLN CA C 54.85 0.05 1 - 218 46 GLN CB C 33.29 0.05 1 - 219 46 GLN N N 122.22 0.05 1 - 220 47 VAL H H 8.85 0.005 1 - 221 47 VAL C C 175.93 0.05 1 - 222 47 VAL CA C 63.74 0.05 1 - 223 47 VAL CB C 31.99 0.05 1 - 224 47 VAL N N 129.56 0.05 1 - 225 48 VAL H H 8.27 0.005 1 - 226 48 VAL C C 174.90 0.05 1 - 227 48 VAL CA C 60.93 0.05 1 - 228 48 VAL CB C 31.92 0.05 1 - 229 48 VAL N N 127.80 0.05 1 - 230 49 ALA H H 8.04 0.005 1 - 231 49 ALA C C 177.02 0.05 1 - 232 49 ALA CA C 52.43 0.05 1 - 233 49 ALA CB C 16.58 0.05 1 - 234 49 ALA N N 129.88 0.05 1 - 235 50 GLY H H 7.48 0.005 1 - 236 50 GLY C C 172.70 0.05 1 - 237 50 GLY CA C 44.10 0.05 1 - 238 50 GLY N N 106.87 0.05 1 - 239 51 THR H H 8.50 0.005 1 - 240 51 THR C C 172.48 0.05 1 - 241 51 THR CA C 62.25 0.05 1 - 242 51 THR CB C 71.61 0.05 1 - 243 51 THR N N 116.33 0.05 1 - 244 52 ASN H H 8.86 0.005 1 - 245 52 ASN C C 174.04 0.05 1 - 246 52 ASN CA C 51.56 0.05 1 - 247 52 ASN CB C 41.68 0.05 1 - 248 52 ASN N N 122.46 0.05 1 - 249 53 TYR H H 9.54 0.005 1 - 250 53 TYR C C 174.45 0.05 1 - 251 53 TYR CA C 57.21 0.05 1 - 252 53 TYR CB C 41.31 0.05 1 - 253 53 TYR N N 120.39 0.05 1 - 254 54 PHE H H 9.21 0.005 1 - 255 54 PHE C C 175.78 0.05 1 - 256 54 PHE CA C 56.67 0.05 1 - 257 54 PHE CB C 40.35 0.05 1 - 258 54 PHE N N 122.65 0.05 1 - 259 55 ILE H H 9.11 0.005 1 - 260 55 ILE C C 174.98 0.05 1 - 261 55 ILE CA C 59.96 0.05 1 - 262 55 ILE CB C 43.53 0.05 1 - 263 55 ILE N N 120.60 0.05 1 - 264 56 LYS H H 8.86 0.005 1 - 265 56 LYS C C 174.36 0.05 1 - 266 56 LYS CA C 55.71 0.05 1 - 267 56 LYS N N 129.87 0.05 1 - 268 57 VAL H H 9.45 0.005 1 - 269 57 VAL C C 174.28 0.05 1 - 270 57 VAL CA C 60.47 0.05 1 - 271 57 VAL CB C 34.32 0.05 1 - 272 57 VAL N N 129.20 0.05 1 - 273 58 HIS H H 9.29 0.005 1 - 274 58 HIS C C 174.83 0.05 1 - 275 58 HIS CA C 54.86 0.05 1 - 276 58 HIS CB C 34.24 0.05 1 - 277 58 HIS N N 128.32 0.05 1 - 278 59 VAL H H 8.35 0.005 1 - 279 59 VAL C C 173.27 0.05 1 - 280 59 VAL CA C 45.05 0.05 1 - 281 59 VAL N N 110.70 0.05 1 - 282 60 GLY C C 172.16 0.05 1 - 283 61 ASP H H 8.73 0.005 1 - 284 61 ASP C C 176.70 0.05 1 - 285 61 ASP CA C 56.29 0.05 1 - 286 61 ASP CB C 39.80 0.05 1 - 287 61 ASP N N 119.92 0.05 1 - 288 62 GLU H H 8.40 0.005 1 - 289 62 GLU C C 173.27 0.05 1 - 290 62 GLU CA C 45.04 0.05 1 - 291 62 GLU CB C 49.63 0.05 1 - 292 62 GLU N N 110.89 0.05 1 - 293 63 ASP H H 8.03 0.005 1 - 294 63 ASP C C 175.84 0.05 1 - 295 63 ASP N N 124.11 0.05 1 - 296 64 PHE H H 8.12 0.005 1 - 297 64 PHE C C 174.90 0.05 1 - 298 64 PHE CA C 55.33 0.05 1 - 299 64 PHE CB C 41.76 0.05 1 - 300 64 PHE N N 118.92 0.05 1 - 301 65 VAL H H 9.14 0.005 1 - 302 65 VAL C C 174.90 0.05 1 - 303 65 VAL CA C 59.02 0.05 1 - 304 65 VAL CB C 35.60 0.05 1 - 305 65 VAL N N 115.72 0.05 1 - 306 66 HIS H H 9.12 0.005 1 - 307 66 HIS C C 174.27 0.05 1 - 308 66 HIS CA C 52.42 0.05 1 - 309 66 HIS CB C 31.48 0.05 1 - 310 66 HIS N N 122.70 0.05 1 - 311 67 LEU H H 9.82 0.005 1 - 312 67 LEU C C 175.29 0.05 1 - 313 67 LEU CA C 53.89 0.05 1 - 314 67 LEU CB C 45.40 0.05 1 - 315 67 LEU N N 121.59 0.05 1 - 316 68 ARG H H 8.48 0.005 1 - 317 68 ARG C C 174.04 0.05 1 - 318 68 ARG CA C 53.91 0.05 1 - 319 68 ARG CB C 31.49 0.05 1 - 320 68 ARG N N 122.07 0.05 1 - 321 69 VAL H H 9.22 0.005 1 - 322 69 VAL C C 173.58 0.05 1 - 323 69 VAL CA C 60.39 0.05 1 - 324 69 VAL CB C 35.24 0.05 1 - 325 69 VAL N N 127.80 0.05 1 - 326 70 PHE H H 9.24 0.005 1 - 327 70 PHE C C 173.74 0.05 1 - 328 70 PHE CA C 56.68 0.05 1 - 329 70 PHE CB C 41.71 0.05 1 - 330 70 PHE N N 126.78 0.05 1 - 331 71 GLN H H 8.80 0.005 1 - 332 71 GLN C C 173.65 0.05 1 - 333 71 GLN CA C 53.50 0.05 1 - 334 71 GLN CB C 32.88 0.05 1 - 335 71 GLN N N 131.97 0.05 1 - 336 72 SER H H 8.39 0.005 1 - 337 72 SER C C 174.37 0.05 1 - 338 72 SER CA C 58.58 0.05 1 - 339 72 SER CB C 64.20 0.05 1 - 340 72 SER N N 122.56 0.05 1 - 341 73 LEU H H 8.78 0.005 1 - 342 73 LEU C C 177.65 0.05 1 - 343 73 LEU CA C 54.33 0.05 1 - 344 73 LEU CB C 40.76 0.05 1 - 345 73 LEU N N 122.48 0.05 1 - 346 74 PRO C C 178.32 0.05 1 - 347 74 PRO CA C 65.57 0.05 1 - 348 74 PRO CB C 31.90 0.05 1 - 349 75 HIS H H 7.75 0.005 1 - 350 75 HIS C C 177.71 0.05 1 - 351 75 HIS CA C 57.62 0.05 1 - 352 75 HIS CB C 29.56 0.05 1 - 353 75 HIS N N 112.13 0.05 1 - 354 76 GLU H H 7.17 0.005 1 - 355 76 GLU C C 176.24 0.05 1 - 356 76 GLU CA C 57.14 0.05 1 - 357 76 GLU CB C 30.08 0.05 1 - 358 76 GLU N N 118.44 0.05 1 - 359 77 ASN H H 7.64 0.005 1 - 360 77 ASN C C 174.05 0.05 1 - 361 77 ASN CA C 53.85 0.05 1 - 362 77 ASN CB C 37.57 0.05 1 - 363 77 ASN N N 115.24 0.05 1 - 364 78 LYS H H 7.85 0.005 1 - 365 78 LYS C C 174.75 0.05 1 - 366 78 LYS CA C 53.36 0.05 1 - 367 78 LYS CB C 33.88 0.05 1 - 368 78 LYS N N 118.78 0.05 1 - 369 79 PRO C C 174.72 0.05 1 - 370 79 PRO CA C 58.50 0.05 1 - 371 80 LEU H H 6.39 0.005 1 - 372 80 LEU C C 177.33 0.05 1 - 373 80 LEU CA C 58.05 0.05 1 - 374 80 LEU CB C 39.36 0.05 1 - 375 80 LEU N N 128.63 0.05 1 - 376 81 THR H H 8.05 0.005 1 - 377 81 THR C C 172.64 0.05 1 - 378 81 THR CA C 61.31 0.05 1 - 379 81 THR CB C 72.04 0.05 1 - 380 81 THR N N 116.14 0.05 1 - 381 82 LEU H H 8.95 0.005 1 - 382 82 LEU C C 174.21 0.05 1 - 383 82 LEU CA C 53.89 0.05 1 - 384 82 LEU CB C 42.12 0.05 1 - 385 82 LEU N N 128.51 0.05 1 - 386 83 SER H H 8.81 0.005 1 - 387 83 SER C C 172.55 0.05 1 - 388 83 SER CA C 60.37 0.05 1 - 389 83 SER CB C 63.62 0.05 1 - 390 83 SER N N 126.93 0.05 1 - 391 84 ASN H H 8.18 0.005 1 - 392 84 ASN C C 172.32 0.05 1 - 393 84 ASN CA C 51.61 0.05 1 - 394 84 ASN CB C 40.29 0.05 1 - 395 84 ASN N N 112.94 0.05 1 - 396 85 TYR H H 8.67 0.005 1 - 397 85 TYR C C 172.55 0.05 1 - 398 85 TYR CA C 57.52 0.05 1 - 399 85 TYR CB C 40.40 0.05 1 - 400 85 TYR N N 115.23 0.05 1 - 401 86 GLN H H 9.18 0.005 1 - 402 86 GLN C C 175.85 0.05 1 - 403 86 GLN CA C 53.91 0.05 1 - 404 86 GLN CB C 32.84 0.05 1 - 405 86 GLN N N 117.03 0.05 1 - 406 87 THR H H 8.49 0.005 1 - 407 87 THR C C 173.03 0.05 1 - 408 87 THR CA C 59.88 0.05 1 - 409 87 THR CB C 70.22 0.05 1 - 410 87 THR N N 112.11 0.05 1 - 411 88 ASN H H 9.34 0.005 1 - 412 88 ASN C C 174.99 0.05 1 - 413 88 ASN CA C 54.27 0.05 1 - 414 88 ASN CB C 36.99 0.05 1 - 415 88 ASN N N 114.18 0.05 1 - 416 89 LYS H H 7.62 0.005 1 - 417 89 LYS C C 174.99 0.05 1 - 418 89 LYS CA C 51.95 0.05 1 - 419 89 LYS CB C 31.49 0.05 1 - 420 89 LYS N N 114.30 0.05 1 - 421 90 ALA H H 8.82 0.005 1 - 422 90 ALA C C 179.51 0.05 1 - 423 90 ALA CA C 49.63 0.05 1 - 424 90 ALA CB C 22.15 0.05 1 - 425 90 ALA N N 123.82 0.05 1 - 426 91 LYS H H 9.04 0.005 1 - 427 91 LYS C C 177.40 0.05 1 - 428 91 LYS CA C 59.90 0.05 1 - 429 91 LYS CB C 32.85 0.05 1 - 430 91 LYS N N 124.78 0.05 1 - 431 92 HIS H H 7.71 0.005 1 - 432 92 HIS C C 175.77 0.05 1 - 433 92 HIS CA C 55.26 0.05 1 - 434 92 HIS CB C 29.61 0.05 1 - 435 92 HIS N N 110.13 0.05 1 - 436 93 ASP H H 6.65 0.005 1 - 437 93 ASP C C 177.88 0.05 1 - 438 93 ASP CA C 55.27 0.05 1 - 439 93 ASP CB C 40.79 0.05 1 - 440 93 ASP N N 119.98 0.05 1 - 441 94 GLU H H 9.07 0.005 1 - 442 94 GLU C C 176.62 0.05 1 - 443 94 GLU CA C 56.22 0.05 1 - 444 94 GLU CB C 30.52 0.05 1 - 445 94 GLU N N 126.31 0.05 1 - 446 95 LEU H H 8.62 0.005 1 - 447 95 LEU C C 174.67 0.05 1 - 448 95 LEU CA C 53.90 0.05 1 - 449 95 LEU CB C 41.80 0.05 1 - 450 95 LEU N N 126.70 0.05 1 - 451 96 THR H H 7.61 0.005 1 - 452 96 THR C C 176.70 0.05 1 - 453 96 THR CA C 60.01 0.05 1 - 454 96 THR CB C 70.21 0.05 1 - 455 96 THR N N 116.97 0.05 1 - 456 97 TYR H H 7.86 0.005 1 - 457 97 TYR C C 174.74 0.05 1 - 458 97 TYR CA C 58.47 0.05 1 - 459 97 TYR CB C 38.05 0.05 1 - 460 97 TYR N N 119.69 0.05 1 - 461 98 PHE H H 6.42 0.005 1 - 462 98 PHE C C 177.41 0.05 1 - 463 98 PHE CA C 58.04 0.05 1 - 464 98 PHE CB C 39.36 0.05 1 - 465 98 PHE N N 128.34 0.05 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr15596.str.corr b/train_model/shifts/bmr15596.str.corr deleted file mode 100644 index f240214..0000000 --- a/train_model/shifts/bmr15596.str.corr +++ /dev/null @@ -1,1012 +0,0 @@ -data_15596 - -#Corrected using PDB structure: 1M8AB -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 50 N HA 4.68 3.26 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#0.06 N/A N/A N/A N/A 0.06 -# -#bmr15596.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr15596.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.04 N/A N/A N/A N/A +/-0.09 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.882 N/A N/A N/A N/A 0.796 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.160 N/A N/A N/A N/A 0.338 -# - - - -save_entry_information - _Saveframe_category entry_information - - _Entry_title "NMR Solution structure of Human MIP-3alpha/CCL20" - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Chan David I. . - 2 Hunter Howard N. . - 3 Tack Brian F. . - 4 Vogel Hans J. . - - stop_ - - _BMRB_accession_number 15596 - _BMRB_flat_file_name bmr15596.str - _Entry_type new - _Submission_date 2007-12-14 - _Accession_date 2007-12-14 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - "1H chemical shifts" 535 - - stop_ - -save_ - - -save_Citation_1 - _Saveframe_category entry_citation - - _Citation_title -; -Human Macrophage Inflammatory Protein-3alpha: Protein and peptide NMR solution structures, dimerization, dynamics, and anti-infective properties -; - _Citation_status "in press" - _Citation_type journal - _PubMed_ID ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Chan David I. . - 2 Hunter Howard N. . - 3 Tack Brian F. . - 4 Vogel Hans J. . - - stop_ - - _Journal_abbreviation "Antimicrob. Agents Chemother." - _Journal_volume 52 - _Journal_issue 3 - _Journal_CSD ? - _Page_first ? - _Page_last ? - _Year ? - -save_ - - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name PROTEIN - - loop_ - _Mol_system_component_name - _Mol_label - - Protein $Chemokine - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - -save_ - - -save_Chemokine - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common Chemokine - _Molecular_mass 8045.645 - _Mol_thiol_state "all disulfide bound" - _Residue_count 70 - _Mol_residue_sequence -; -ASNFDCCLGYTDRILHPKFI -VGFTRQLANEGCDINAIIFH -TKKKLSVCANPKQTWVKYIV -RLLSKKVKNM -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 ALA 2 SER 3 ASN 4 PHE 5 ASP - 6 CYS 7 CYS 8 LEU 9 GLY 10 TYR - 11 THR 12 ASP 13 ARG 14 ILE 15 LEU - 16 HIS 17 PRO 18 LYS 19 PHE 20 ILE - 21 VAL 22 GLY 23 PHE 24 THR 25 ARG - 26 GLN 27 LEU 28 ALA 29 ASN 30 GLU - 31 GLY 32 CYS 33 ASP 34 ILE 35 ASN - 36 ALA 37 ILE 38 ILE 39 PHE 40 HIS - 41 THR 42 LYS 43 LYS 44 LYS 45 LEU - 46 SER 47 VAL 48 CYS 49 ALA 50 ASN - 51 PRO 52 LYS 53 GLN 54 THR 55 TRP - 56 VAL 57 LYS 58 TYR 59 ILE 60 VAL - 61 ARG 62 LEU 63 LEU 64 SER 65 LYS - 66 LYS 67 VAL 68 LYS 69 ASN 70 MET - - stop_ - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - - UNP P78556 CCL20_Human - - stop_ - -save_ - - -save_crosslink_bonds - _Saveframe_category crosslink_bonds - - - loop_ - _Bond_order - _Bond_type - _Atom_one_mol_system_component_name - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_atom_name - _Atom_two_mol_system_component_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_atom_name - - single disulfide Protein 6 CYS SG Protein 32 CYS SG - single disulfide Protein 7 CYS SG Protein 48 CYS SG - - stop_ - -save_ - - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $Chemokine Human 9606 Eukaryota Metazoa Homo sapiens - - stop_ - -save_ - - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $Chemokine "Chemical synthesis" ? ? ? ? ? - - stop_ - -save_ - - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $Chemokine 0.9 mM "natural abundance" - H2O 90 % ? - D2O 10 % ? - - stop_ - -save_ - - -save_sample_2 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $Chemokine 0.9 mM "natural abundance" - D2O 100 % ? - - stop_ - -save_ - - -save_ARIA - _Saveframe_category software - - _Name CNS - _Version 1.2 - - loop_ - _Vendor - _Address - _Electronic_address - - -; -Linge, O'Donoghue and Nilges -; ? ? - - stop_ - - loop_ - _Task - - "structure solution" - - stop_ - -save_ - - -save_CNS - _Saveframe_category software - - _Name CNS - _Version 1.1 - - loop_ - _Vendor - _Address - _Electronic_address - - "Brunger, Adams, Clore, Gros, Nilges and Read" ? ? - - stop_ - - loop_ - _Task - - refinement - - stop_ - -save_ - - -save_NMRView - _Saveframe_category software - - _Name NMRView - _Version 5.0.4 - - loop_ - _Vendor - _Address - _Electronic_address - - "Johnson, One Moon Scientific" ? ? - - stop_ - - loop_ - _Task - - "data analysis" - - stop_ - -save_ - - -save_xwinnmr - _Saveframe_category software - - _Name xwinnmr - _Version "3.0, 3.5" - - loop_ - _Vendor - _Address - _Electronic_address - - "Bruker Biospin" ? ? - - stop_ - - loop_ - _Task - - collection - - stop_ - -save_ - - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 700 - -save_ - - -save_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 500 - -save_ - - -save_2D_1H-1H_NOESY_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "2D 1H-1H NOESY" - _Sample_label $sample_1 - -save_ - - -save_2D_1H-1H_NOESY_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "2D 1H-1H NOESY" - _Sample_label $sample_1 - -save_ - - -save_2D_1H-1H_TOCSY_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "2D 1H-1H TOCSY" - _Sample_label $sample_1 - -save_ - - -save_2D_1H-1H_TOCSY_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "2D 1H-1H TOCSY" - _Sample_label $sample_1 - -save_ - - -save_2D_DQF-COSY_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "2D DQF-COSY" - _Sample_label $sample_1 - -save_ - - -save_2D_DQF-COSY_6 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "2D DQF-COSY" - _Sample_label $sample_1 - -save_ - - -save_2D_1H-1H_NOESY_7 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "2D 1H-1H NOESY" - _Sample_label $sample_2 - -save_ - - -save_2D_1H-1H_TOCSY_8 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "2D 1H-1H TOCSY" - _Sample_label $sample_2 - -save_ - - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 298 ? K - pH 4.2 ? pH - pressure 1 ? atm - "ionic strength" 0 ? M - - stop_ - -save_ - - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 "methyl protons" ppm 0.00 internal direct ? ? ? 1.000000000 - - stop_ - -save_ - - -save_chemical_shift_set - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name Protein - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 ALA HA H 4.06 0.04 1 - 2 1 ALA HB H 1.46 0.04 1 - 3 2 SER H H 8.62 0.04 1 - 4 2 SER HA H 4.43 0.04 1 - 5 2 SER HB2 H 3.72 0.04 2 - 6 2 SER HB3 H 3.72 0.04 2 - 7 3 ASN H H 8.43 0.04 1 - 8 3 ASN HA H 4.62 0.04 1 - 9 3 ASN HB2 H 2.70 0.04 2 - 10 3 ASN HB3 H 2.78 0.04 2 - 11 3 ASN HD21 H 7.67 0.04 2 - 12 3 ASN HD22 H 6.83 0.04 2 - 13 4 PHE H H 8.11 0.04 1 - 14 4 PHE HA H 4.47 0.04 1 - 15 4 PHE HB2 H 2.93 0.04 2 - 16 4 PHE HB3 H 3.04 0.04 2 - 17 4 PHE HD1 H 7.14 0.04 3 - 18 4 PHE HD2 H 7.14 0.04 3 - 19 4 PHE HE1 H 7.30 0.04 3 - 20 4 PHE HE2 H 7.30 0.04 3 - 21 4 PHE HZ H 7.22 0.04 1 - 22 5 ASP H H 8.28 0.04 1 - 23 5 ASP HA H 4.57 0.04 1 - 24 5 ASP HB2 H 2.54 0.04 2 - 25 5 ASP HB3 H 2.67 0.04 2 - 26 6 CYS H H 7.98 0.04 1 - 27 6 CYS HA H 4.37 0.04 1 - 28 6 CYS HB2 H 2.83 0.04 2 - 29 6 CYS HB3 H 2.66 0.04 2 - 30 7 CYS H H 10.13 0.04 1 - 31 7 CYS HA H 4.53 0.04 1 - 32 7 CYS HB2 H 2.82 0.04 2 - 33 7 CYS HB3 H 2.67 0.04 2 - 34 8 LEU H H 9.12 0.04 1 - 35 8 LEU HA H 4.25 0.04 1 - 36 8 LEU HB2 H 1.54 0.04 2 - 37 8 LEU HB3 H 1.54 0.04 2 - 38 8 LEU HD1 H 0.70 0.04 2 - 39 8 LEU HD2 H 0.82 0.04 2 - 40 8 LEU HG H 1.49 0.04 1 - 41 9 GLY H H 7.23 0.04 1 - 42 9 GLY HA2 H 3.21 0.04 2 - 43 9 GLY HA3 H 3.58 0.04 2 - 44 10 TYR H H 8.25 0.04 1 - 45 10 TYR HA H 4.88 0.04 1 - 46 10 TYR HB2 H 3.32 0.04 2 - 47 10 TYR HB3 H 2.76 0.04 2 - 48 10 TYR HD1 H 6.83 0.04 3 - 49 10 TYR HD2 H 6.83 0.04 3 - 50 10 TYR HE1 H 7.10 0.04 3 - 51 10 TYR HE2 H 7.10 0.04 3 - 52 11 THR H H 8.88 0.04 1 - 53 11 THR HA H 4.46 0.04 1 - 54 11 THR HB H 4.42 0.04 1 - 55 11 THR HG2 H 1.49 0.04 1 - 56 12 ASP H H 8.59 0.04 1 - 57 12 ASP HA H 4.87 0.04 1 - 58 12 ASP HB2 H 2.79 0.04 2 - 59 12 ASP HB3 H 2.86 0.04 2 - 60 13 ARG H H 8.05 0.04 1 - 61 13 ARG HA H 4.12 0.04 1 - 62 13 ARG HB2 H 1.55 0.04 2 - 63 13 ARG HB3 H 1.55 0.04 2 - 64 13 ARG HD2 H 3.02 0.04 2 - 65 13 ARG HD3 H 3.02 0.04 2 - 66 13 ARG HE H 7.03 0.04 1 - 67 13 ARG HG2 H 1.46 0.04 2 - 68 13 ARG HG3 H 1.46 0.04 2 - 69 14 ILE H H 7.62 0.04 1 - 70 14 ILE HA H 2.36 0.04 1 - 71 14 ILE HB H 1.06 0.04 1 - 72 14 ILE HD1 H 0.47 0.04 1 - 73 14 ILE HG12 H 0.93 0.04 1 - 74 14 ILE HG13 H 0.07 0.04 1 - 75 14 ILE HG2 H 0.03 0.04 1 - 76 15 LEU H H 5.49 0.04 1 - 77 15 LEU HA H 4.21 0.04 1 - 78 15 LEU HB2 H 1.24 0.04 2 - 79 15 LEU HB3 H 1.30 0.04 2 - 80 15 LEU HD1 H 0.69 0.04 2 - 81 15 LEU HD2 H 0.82 0.04 2 - 82 15 LEU HG H 1.53 0.04 1 - 83 16 HIS H H 8.19 0.04 1 - 84 16 HIS HA H 4.86 0.04 1 - 85 16 HIS HB2 H 2.91 0.04 2 - 86 16 HIS HB3 H 3.22 0.04 2 - 87 16 HIS HD2 H 7.18 0.04 1 - 88 16 HIS HE1 H 8.39 0.04 1 - 89 17 PRO HA H 3.94 0.04 1 - 90 17 PRO HB2 H 2.12 0.04 2 - 91 17 PRO HB3 H 2.00 0.04 2 - 92 17 PRO HD2 H 3.81 0.04 2 - 93 17 PRO HD3 H 3.81 0.04 2 - 94 17 PRO HG2 H 1.88 0.04 2 - 95 17 PRO HG3 H 1.88 0.04 2 - 96 18 LYS H H 8.52 0.04 1 - 97 18 LYS HA H 4.04 0.04 1 - 98 18 LYS HB2 H 1.48 0.04 2 - 99 18 LYS HB3 H 1.63 0.04 2 - 100 18 LYS HD2 H 1.39 0.04 2 - 101 18 LYS HD3 H 1.39 0.04 2 - 102 18 LYS HE2 H 2.68 0.04 2 - 103 18 LYS HE3 H 2.68 0.04 2 - 104 18 LYS HG2 H 0.94 0.04 2 - 105 18 LYS HG3 H 0.79 0.04 2 - 106 19 PHE H H 7.73 0.04 1 - 107 19 PHE HA H 4.68 0.04 1 - 108 19 PHE HB2 H 3.00 0.04 2 - 109 19 PHE HB3 H 3.55 0.04 2 - 110 19 PHE HD1 H 7.26 0.04 3 - 111 19 PHE HD2 H 7.26 0.04 3 - 112 19 PHE HE1 H 7.30 0.04 3 - 113 19 PHE HE2 H 7.30 0.04 3 - 114 19 PHE HZ H 7.03 0.04 1 - 115 20 ILE H H 7.68 0.04 1 - 116 20 ILE HA H 4.21 0.04 1 - 117 20 ILE HB H 1.87 0.04 1 - 118 20 ILE HD1 H 0.32 0.04 1 - 119 20 ILE HG12 H 1.38 0.04 1 - 120 20 ILE HG13 H 0.92 0.04 1 - 121 20 ILE HG2 H 1.01 0.04 1 - 122 21 VAL H H 8.73 0.04 1 - 123 21 VAL HA H 4.42 0.04 1 - 124 21 VAL HB H 2.17 0.04 1 - 125 21 VAL HG1 H 0.84 0.04 2 - 126 21 VAL HG2 H 0.69 0.04 2 - 127 22 GLY H H 7.72 0.04 1 - 128 22 GLY HA2 H 4.30 0.04 2 - 129 22 GLY HA3 H 4.35 0.04 2 - 130 23 PHE H H 8.83 0.04 1 - 131 23 PHE HA H 5.87 0.04 1 - 132 23 PHE HB2 H 2.90 0.04 2 - 133 23 PHE HB3 H 2.60 0.04 2 - 134 23 PHE HD1 H 6.81 0.04 3 - 135 23 PHE HD2 H 6.81 0.04 3 - 136 23 PHE HE1 H 7.06 0.04 3 - 137 23 PHE HE2 H 7.06 0.04 3 - 138 23 PHE HZ H 7.21 0.04 1 - 139 24 THR H H 9.10 0.04 1 - 140 24 THR HA H 4.31 0.04 1 - 141 24 THR HB H 3.98 0.04 1 - 142 24 THR HG2 H 1.14 0.04 1 - 143 25 ARG H H 8.96 0.04 1 - 144 25 ARG HA H 4.63 0.04 1 - 145 25 ARG HB2 H 1.66 0.04 2 - 146 25 ARG HB3 H 1.66 0.04 2 - 147 25 ARG HD2 H 3.17 0.04 2 - 148 25 ARG HD3 H 3.17 0.04 2 - 149 25 ARG HE H 7.40 0.04 1 - 150 25 ARG HG2 H 1.39 0.04 2 - 151 25 ARG HG3 H 1.39 0.04 2 - 152 26 GLN H H 8.75 0.04 1 - 153 26 GLN HA H 4.58 0.04 1 - 154 26 GLN HB2 H 2.01 0.04 2 - 155 26 GLN HB3 H 1.85 0.04 2 - 156 26 GLN HE21 H 6.81 0.04 2 - 157 26 GLN HE22 H 7.07 0.04 2 - 158 26 GLN HG2 H 2.21 0.04 2 - 159 26 GLN HG3 H 2.17 0.04 2 - 160 27 LEU H H 8.75 0.04 1 - 161 27 LEU HA H 4.91 0.04 1 - 162 27 LEU HB2 H 1.46 0.04 2 - 163 27 LEU HB3 H 1.46 0.04 2 - 164 27 LEU HD1 H 0.78 0.04 2 - 165 27 LEU HD2 H 0.82 0.04 2 - 166 27 LEU HG H 1.49 0.04 1 - 167 28 ALA H H 8.19 0.04 1 - 168 28 ALA HA H 3.81 0.04 1 - 169 28 ALA HB H 1.05 0.04 1 - 170 29 ASN H H 8.30 0.04 1 - 171 29 ASN HA H 4.52 0.04 1 - 172 29 ASN HB2 H 2.98 0.04 2 - 173 29 ASN HB3 H 2.87 0.04 2 - 174 29 ASN HD21 H 6.75 0.04 2 - 175 29 ASN HD22 H 7.50 0.04 2 - 176 30 GLU H H 7.79 0.04 1 - 177 30 GLU HA H 4.46 0.04 1 - 178 30 GLU HB2 H 1.88 0.04 2 - 179 30 GLU HB3 H 1.88 0.04 2 - 180 30 GLU HG2 H 2.21 0.04 2 - 181 30 GLU HG3 H 2.26 0.04 2 - 182 31 GLY H H 8.16 0.04 1 - 183 31 GLY HA2 H 3.48 0.04 2 - 184 31 GLY HA3 H 4.22 0.04 2 - 185 32 CYS H H 7.81 0.04 1 - 186 32 CYS HA H 4.95 0.04 1 - 187 32 CYS HB2 H 3.36 0.04 2 - 188 32 CYS HB3 H 2.53 0.04 2 - 189 33 ASP H H 8.33 0.04 1 - 190 33 ASP HA H 4.60 0.04 1 - 191 33 ASP HB2 H 2.70 0.04 2 - 192 33 ASP HB3 H 2.70 0.04 2 - 193 34 ILE H H 7.21 0.04 1 - 194 34 ILE HA H 4.65 0.04 1 - 195 34 ILE HB H 1.87 0.04 1 - 196 34 ILE HD1 H 0.13 0.04 1 - 197 34 ILE HG12 H 0.79 0.04 1 - 198 34 ILE HG13 H 0.84 0.04 1 - 199 34 ILE HG2 H 0.65 0.04 1 - 200 35 ASN H H 8.82 0.04 1 - 201 35 ASN HA H 5.16 0.04 1 - 202 35 ASN HB2 H 2.69 0.04 2 - 203 35 ASN HB3 H 2.69 0.04 2 - 204 35 ASN HD21 H 7.57 0.04 2 - 205 35 ASN HD22 H 7.10 0.04 2 - 206 36 ALA H H 9.46 0.04 1 - 207 36 ALA HA H 4.61 0.04 1 - 208 36 ALA HB H 1.32 0.04 1 - 209 37 ILE H H 8.43 0.04 1 - 210 37 ILE HA H 4.34 0.04 1 - 211 37 ILE HB H 1.10 0.04 1 - 212 37 ILE HD1 H 0.49 0.04 1 - 213 37 ILE HG12 H 1.02 0.04 1 - 214 37 ILE HG13 H 0.74 0.04 1 - 215 37 ILE HG2 H -0.42 0.04 1 - 216 38 ILE H H 8.83 0.04 1 - 217 38 ILE HA H 4.65 0.04 1 - 218 38 ILE HB H 1.74 0.04 1 - 219 38 ILE HD1 H 0.83 0.04 1 - 220 38 ILE HG12 H 1.00 0.04 1 - 221 38 ILE HG13 H 1.00 0.04 1 - 222 38 ILE HG2 H 0.49 0.04 1 - 223 39 PHE H H 9.13 0.04 1 - 224 39 PHE HA H 5.06 0.04 1 - 225 39 PHE HB2 H 2.98 0.04 2 - 226 39 PHE HB3 H 2.75 0.04 2 - 227 39 PHE HD1 H 7.10 0.04 3 - 228 39 PHE HD2 H 7.10 0.04 3 - 229 39 PHE HE1 H 6.71 0.04 3 - 230 39 PHE HE2 H 6.71 0.04 3 - 231 39 PHE HZ H 6.86 0.04 1 - 232 40 HIS H H 8.69 0.04 1 - 233 40 HIS HA H 5.52 0.04 1 - 234 40 HIS HB2 H 2.83 0.04 2 - 235 40 HIS HB3 H 3.29 0.04 2 - 236 40 HIS HD2 H 6.86 0.04 1 - 237 40 HIS HE1 H 8.49 0.04 1 - 238 41 THR H H 8.92 0.04 1 - 239 41 THR HA H 5.37 0.04 1 - 240 41 THR HB H 4.61 0.04 1 - 241 41 THR HG2 H 1.13 0.04 1 - 242 42 LYS H H 8.69 0.04 1 - 243 42 LYS HA H 4.04 0.04 1 - 244 42 LYS HB2 H 1.94 0.04 2 - 245 42 LYS HB3 H 1.83 0.04 2 - 246 42 LYS HD2 H 1.69 0.04 2 - 247 42 LYS HD3 H 1.69 0.04 2 - 248 42 LYS HE2 H 2.84 0.04 2 - 249 42 LYS HE3 H 2.84 0.04 2 - 250 42 LYS HG2 H 1.44 0.04 2 - 251 42 LYS HG3 H 1.44 0.04 2 - 252 42 LYS HZ H 7.26 0.04 1 - 253 43 LYS H H 7.66 0.04 1 - 254 43 LYS HA H 4.33 0.04 1 - 255 43 LYS HB2 H 1.98 0.04 2 - 256 43 LYS HB3 H 1.58 0.04 2 - 257 43 LYS HD2 H 1.46 0.04 2 - 258 43 LYS HD3 H 1.46 0.04 2 - 259 43 LYS HE2 H 2.87 0.04 2 - 260 43 LYS HE3 H 2.87 0.04 2 - 261 43 LYS HG2 H 1.35 0.04 2 - 262 43 LYS HG3 H 1.35 0.04 2 - 263 44 LYS H H 7.93 0.04 1 - 264 44 LYS HA H 3.92 0.04 1 - 265 44 LYS HB2 H 1.94 0.04 2 - 266 44 LYS HB3 H 2.06 0.04 2 - 267 44 LYS HD2 H 1.61 0.04 2 - 268 44 LYS HD3 H 1.61 0.04 2 - 269 44 LYS HE2 H 2.92 0.04 2 - 270 44 LYS HE3 H 2.92 0.04 2 - 271 44 LYS HG2 H 1.27 0.04 2 - 272 44 LYS HG3 H 1.27 0.04 2 - 273 45 LEU H H 7.13 0.04 1 - 274 45 LEU HA H 4.60 0.04 1 - 275 45 LEU HB2 H 1.53 0.04 2 - 276 45 LEU HB3 H 1.53 0.04 2 - 277 45 LEU HD1 H 0.81 0.04 2 - 278 45 LEU HD2 H 0.85 0.04 2 - 279 45 LEU HG H 1.43 0.04 1 - 280 46 SER H H 8.57 0.04 1 - 281 46 SER HA H 5.43 0.04 1 - 282 46 SER HB2 H 3.66 0.04 2 - 283 46 SER HB3 H 3.53 0.04 2 - 284 47 VAL H H 8.97 0.04 1 - 285 47 VAL HA H 4.31 0.04 1 - 286 47 VAL HB H 2.00 0.04 1 - 287 47 VAL HG1 H 1.13 0.04 2 - 288 47 VAL HG2 H 0.92 0.04 2 - 289 48 CYS H H 9.04 0.04 1 - 290 48 CYS HA H 4.79 0.04 1 - 291 48 CYS HB2 H 3.48 0.04 2 - 292 48 CYS HB3 H 3.07 0.04 2 - 293 49 ALA H H 9.89 0.04 1 - 294 49 ALA HA H 5.02 0.04 1 - 295 49 ALA HB H 1.20 0.04 1 - 296 50 ASN H H 8.43 0.04 1 - 297 50 ASN HA H 4.63 0.04 1 - 298 50 ASN HB2 H 2.69 0.04 2 - 299 50 ASN HB3 H 2.69 0.04 2 - 300 50 ASN HD21 H 6.83 0.04 2 - 301 50 ASN HD22 H 7.67 0.04 2 - 302 51 PRO HA H 3.80 0.04 1 - 303 51 PRO HB2 H 2.04 0.04 2 - 304 51 PRO HB3 H 1.74 0.04 2 - 305 51 PRO HD2 H 4.00 0.04 2 - 306 51 PRO HD3 H 3.46 0.04 2 - 307 51 PRO HG2 H 1.68 0.04 2 - 308 51 PRO HG3 H 1.54 0.04 2 - 309 52 LYS H H 7.45 0.04 1 - 310 52 LYS HA H 3.92 0.04 1 - 311 52 LYS HB2 H 1.44 0.04 2 - 312 52 LYS HB3 H 1.44 0.04 2 - 313 52 LYS HD2 H 1.75 0.04 2 - 314 52 LYS HD3 H 1.57 0.04 2 - 315 52 LYS HE2 H 2.92 0.04 2 - 316 52 LYS HE3 H 2.92 0.04 2 - 317 52 LYS HG2 H 1.32 0.04 2 - 318 52 LYS HG3 H 1.21 0.04 2 - 319 53 GLN H H 7.12 0.04 1 - 320 53 GLN HA H 4.21 0.04 1 - 321 53 GLN HB2 H 1.79 0.04 2 - 322 53 GLN HB3 H 1.84 0.04 2 - 323 53 GLN HE21 H 7.67 0.04 2 - 324 53 GLN HE22 H 7.00 0.04 2 - 325 53 GLN HG2 H 2.41 0.04 2 - 326 53 GLN HG3 H 2.16 0.04 2 - 327 54 THR H H 8.89 0.04 1 - 328 54 THR HA H 3.59 0.04 1 - 329 54 THR HB H 4.25 0.04 1 - 330 54 THR HG2 H 1.20 0.04 1 - 331 55 TRP H H 8.40 0.04 1 - 332 55 TRP HA H 4.42 0.04 1 - 333 55 TRP HB2 H 3.52 0.04 2 - 334 55 TRP HB3 H 3.12 0.04 2 - 335 55 TRP HD1 H 7.53 0.04 1 - 336 55 TRP HE1 H 9.86 0.04 1 - 337 55 TRP HE3 H 7.32 0.04 1 - 338 55 TRP HH2 H 6.84 0.04 1 - 339 55 TRP HZ2 H 7.49 0.04 1 - 340 55 TRP HZ3 H 6.48 0.04 1 - 341 56 VAL H H 5.74 0.04 1 - 342 56 VAL HA H 2.85 0.04 1 - 343 56 VAL HB H 1.73 0.04 1 - 344 56 VAL HG1 H -0.60 0.04 2 - 345 56 VAL HG2 H 0.28 0.04 2 - 346 57 LYS H H 7.48 0.04 1 - 347 57 LYS HA H 3.55 0.04 1 - 348 57 LYS HB2 H 1.68 0.04 2 - 349 57 LYS HB3 H 1.68 0.04 2 - 350 57 LYS HD2 H 1.49 0.04 2 - 351 57 LYS HD3 H 1.49 0.04 2 - 352 57 LYS HE2 H 2.76 0.04 2 - 353 57 LYS HE3 H 2.76 0.04 2 - 354 57 LYS HG2 H 1.42 0.04 2 - 355 57 LYS HG3 H 1.20 0.04 2 - 356 58 TYR H H 8.04 0.04 1 - 357 58 TYR HA H 4.11 0.04 1 - 358 58 TYR HB2 H 3.13 0.04 2 - 359 58 TYR HB3 H 3.13 0.04 2 - 360 58 TYR HD1 H 7.06 0.04 3 - 361 58 TYR HD2 H 7.06 0.04 3 - 362 58 TYR HE1 H 6.71 0.04 3 - 363 58 TYR HE2 H 6.71 0.04 3 - 364 59 ILE H H 7.47 0.04 1 - 365 59 ILE HA H 3.40 0.04 1 - 366 59 ILE HB H 1.80 0.04 1 - 367 59 ILE HD1 H 0.67 0.04 1 - 368 59 ILE HG12 H 0.87 0.04 1 - 369 59 ILE HG13 H 2.18 0.04 1 - 370 59 ILE HG2 H 0.60 0.04 1 - 371 60 VAL H H 8.23 0.04 1 - 372 60 VAL HA H 2.89 0.04 1 - 373 60 VAL HB H 1.70 0.04 1 - 374 60 VAL HG1 H 0.24 0.04 2 - 375 60 VAL HG2 H 0.30 0.04 2 - 376 61 ARG H H 7.83 0.04 1 - 377 61 ARG HA H 3.83 0.04 1 - 378 61 ARG HB2 H 1.77 0.04 2 - 379 61 ARG HB3 H 1.81 0.04 2 - 380 61 ARG HD2 H 3.10 0.04 2 - 381 61 ARG HD3 H 3.10 0.04 2 - 382 61 ARG HE H 7.18 0.04 1 - 383 61 ARG HG2 H 1.63 0.04 2 - 384 61 ARG HG3 H 1.44 0.04 2 - 385 62 LEU H H 7.71 0.04 1 - 386 62 LEU HA H 3.88 0.04 1 - 387 62 LEU HB2 H 1.55 0.04 2 - 388 62 LEU HB3 H 1.55 0.04 2 - 389 62 LEU HD1 H 0.69 0.04 2 - 390 62 LEU HD2 H 0.69 0.04 2 - 391 62 LEU HG H 1.42 0.04 1 - 392 63 LEU H H 8.23 0.04 1 - 393 63 LEU HA H 4.23 0.04 1 - 394 63 LEU HB2 H 1.90 0.04 2 - 395 63 LEU HB3 H 1.70 0.04 2 - 396 63 LEU HD1 H 0.80 0.04 2 - 397 63 LEU HD2 H 0.87 0.04 2 - 398 63 LEU HG H 1.82 0.04 1 - 399 64 SER H H 7.85 0.04 1 - 400 64 SER HA H 4.52 0.04 1 - 401 64 SER HB2 H 3.98 0.04 2 - 402 64 SER HB3 H 3.98 0.04 2 - 403 65 LYS H H 7.64 0.04 1 - 404 65 LYS HA H 4.21 0.04 1 - 405 65 LYS HB2 H 1.81 0.04 2 - 406 65 LYS HB3 H 1.63 0.04 2 - 407 65 LYS HD2 H 1.47 0.04 2 - 408 65 LYS HD3 H 1.47 0.04 2 - 409 65 LYS HE2 H 2.93 0.04 2 - 410 65 LYS HE3 H 2.93 0.04 2 - 411 65 LYS HG2 H 1.40 0.04 2 - 412 65 LYS HG3 H 1.40 0.04 2 - 413 66 LYS H H 8.09 0.04 1 - 414 66 LYS HA H 4.28 0.04 1 - 415 66 LYS HB2 H 1.74 0.04 2 - 416 66 LYS HB3 H 1.81 0.04 2 - 417 66 LYS HD2 H 1.64 0.04 2 - 418 66 LYS HD3 H 1.64 0.04 2 - 419 66 LYS HE2 H 2.95 0.04 2 - 420 66 LYS HE3 H 2.95 0.04 2 - 421 66 LYS HG2 H 1.37 0.04 2 - 422 66 LYS HG3 H 1.44 0.04 2 - 423 67 VAL H H 7.99 0.04 1 - 424 67 VAL HA H 4.06 0.04 1 - 425 67 VAL HB H 2.03 0.04 1 - 426 67 VAL HG1 H 0.88 0.04 2 - 427 67 VAL HG2 H 0.88 0.04 2 - 428 68 LYS H H 8.29 0.04 1 - 429 68 LYS HA H 4.25 0.04 1 - 430 68 LYS HB2 H 1.70 0.04 2 - 431 68 LYS HB3 H 1.76 0.04 2 - 432 68 LYS HD2 H 1.62 0.04 2 - 433 68 LYS HD3 H 1.62 0.04 2 - 434 68 LYS HE2 H 2.94 0.04 2 - 435 68 LYS HE3 H 2.94 0.04 2 - 436 68 LYS HG2 H 1.36 0.04 2 - 437 68 LYS HG3 H 1.36 0.04 2 - 438 69 ASN H H 8.41 0.04 1 - 439 69 ASN HA H 4.62 0.04 1 - 440 69 ASN HB2 H 2.68 0.04 2 - 441 69 ASN HB3 H 2.76 0.04 2 - 442 69 ASN HD21 H 6.83 0.04 2 - 443 69 ASN HD22 H 7.10 0.04 2 - 444 70 MET H H 7.91 0.04 1 - 445 70 MET HA H 4.23 0.04 1 - 446 70 MET HB2 H 2.03 0.04 2 - 447 70 MET HB3 H 1.89 0.04 2 - 448 70 MET HG2 H 2.44 0.04 2 - 449 70 MET HG3 H 2.44 0.04 2 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr15626.str.corr b/train_model/shifts/bmr15626.str.corr deleted file mode 100644 index 5c49b23..0000000 --- a/train_model/shifts/bmr15626.str.corr +++ /dev/null @@ -1,1062 +0,0 @@ -data_15626 - -#Corrected using PDB structure: 1MR3F -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 82 Y CA 56.56 61.65 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -# 25 L H 10.12 7.82 -# 27 G H 11.07 8.87 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A -0.17 0.20 N/A -0.03 -0.01 -# -#bmr15626.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr15626.str file): -#HA CA CB CO N HN -#N/A +0.02 +0.02 N/A -0.03 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A +/-0.14 +/-0.14 N/A +/-0.34 +/-0.06 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A 0.969 0.996 N/A 0.862 0.598 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A 0.846 0.806 N/A 2.039 0.346 -# - - - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -backbone assignment of yeast (Saccharomyces cerevisiae) ARF1 ,non-myristoylated, GDP-bound -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Liu Yizhou . . - - stop_ - - _BMRB_accession_number 15626 - _BMRB_flat_file_name bmr15626.str - _Entry_type new - _Submission_date 2008-01-15 - _Accession_date 2008-01-15 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '13C chemical shifts' 299 - '1H chemical shifts' 155 - '15N chemical shifts' 155 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2008-07-07 update BMRB "complete entry citation" - 2008-06-30 original author "original release" - - stop_ - -save_ - - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Direct measurement of dipole-dipole/CSA cross-correlated relaxation by a constant-time experiment -; - _Citation_status published - _Citation_type journal - _PubMed_ID 18406649 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Liu Yizhou . . - 2 Prestegard James . . - - stop_ - - _Journal_abbreviation "J. Magn. Reson." - _Journal_volume 193 - _Journal_issue 1 - _Journal_CSD ? - _Page_first 23 - _Page_last 31 - _Year 2008 - -save_ - - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name 'yeast ARF1 monomer' - - loop_ - _Mol_system_component_name - _Mol_label - - 'yeast ARF1' $yeast_ARF1 - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - -save_ - - -save_yeast_ARF1 - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common yeast_ARF1 - _Mol_thiol_state 'all free' - _Residue_count 188 - _Mol_residue_sequence -; -GLFASKLFSNLFGNKEMRIL -MVGLDGAGKTTVLYKLKLGE -VITTIPTIGFNVETVQYKNI -SFTVWDVGGQDRIRSLWRHY -YRNTEGVIFVVDSNDRSRIG -EAREVMQRMLNEDELRNAAW -LVFANKQDLPEAMSAAEITE -KLGLHSIRNRPWFIQATCAT -SGEGLYEGLEWLSNSLKNST -LEHHHHHH -; - - loop_ - _Residue_seq_code - _Residue_author_seq_code - _Residue_label - - 1 2 GLY 2 3 LEU 3 4 PHE 4 5 ALA 5 6 SER - 6 7 LYS 7 8 LEU 8 9 PHE 9 10 SER 10 11 ASN - 11 12 LEU 12 13 PHE 13 14 GLY 14 15 ASN 15 16 LYS - 16 17 GLU 17 18 MET 18 19 ARG 19 20 ILE 20 21 LEU - 21 22 MET 22 23 VAL 23 24 GLY 24 25 LEU 25 26 ASP - 26 27 GLY 27 28 ALA 28 29 GLY 29 30 LYS 30 31 THR - 31 32 THR 32 33 VAL 33 34 LEU 34 35 TYR 35 36 LYS - 36 37 LEU 37 38 LYS 38 39 LEU 39 40 GLY 40 41 GLU - 41 42 VAL 42 43 ILE 43 44 THR 44 45 THR 45 46 ILE - 46 47 PRO 47 48 THR 48 49 ILE 49 50 GLY 50 51 PHE - 51 52 ASN 52 53 VAL 53 54 GLU 54 55 THR 55 56 VAL - 56 57 GLN 57 58 TYR 58 59 LYS 59 60 ASN 60 61 ILE - 61 62 SER 62 63 PHE 63 64 THR 64 65 VAL 65 66 TRP - 66 67 ASP 67 68 VAL 68 69 GLY 69 70 GLY 70 71 GLN - 71 72 ASP 72 73 ARG 73 74 ILE 74 75 ARG 75 76 SER - 76 77 LEU 77 78 TRP 78 79 ARG 79 80 HIS 80 81 TYR - 81 82 TYR 82 83 ARG 83 84 ASN 84 85 THR 85 86 GLU - 86 87 GLY 87 88 VAL 88 89 ILE 89 90 PHE 90 91 VAL - 91 92 VAL 92 93 ASP 93 94 SER 94 95 ASN 95 96 ASP - 96 97 ARG 97 98 SER 98 99 ARG 99 100 ILE 100 101 GLY - 101 102 GLU 102 103 ALA 103 104 ARG 104 105 GLU 105 106 VAL - 106 107 MET 107 108 GLN 108 109 ARG 109 110 MET 110 111 LEU - 111 112 ASN 112 113 GLU 113 114 ASP 114 115 GLU 115 116 LEU - 116 117 ARG 117 118 ASN 118 119 ALA 119 120 ALA 120 121 TRP - 121 122 LEU 122 123 VAL 123 124 PHE 124 125 ALA 125 126 ASN - 126 127 LYS 127 128 GLN 128 129 ASP 129 130 LEU 130 131 PRO - 131 132 GLU 132 133 ALA 133 134 MET 134 135 SER 135 136 ALA - 136 137 ALA 137 138 GLU 138 139 ILE 139 140 THR 140 141 GLU - 141 142 LYS 142 143 LEU 143 144 GLY 144 145 LEU 145 146 HIS - 146 147 SER 147 148 ILE 148 149 ARG 149 150 ASN 150 151 ARG - 151 152 PRO 152 153 TRP 153 154 PHE 154 155 ILE 155 156 GLN - 156 157 ALA 157 158 THR 158 159 CYS 159 160 ALA 160 161 THR - 161 162 SER 162 163 GLY 163 164 GLU 164 165 GLY 165 166 LEU - 166 167 TYR 167 168 GLU 168 169 GLY 169 170 LEU 170 171 GLU - 171 172 TRP 172 173 LEU 173 174 SER 174 175 ASN 175 176 SER - 176 177 LEU 177 178 LYS 178 179 ASN 179 180 SER 180 181 THR - 181 182 LEU 182 183 GLU 183 184 HIS 184 185 HIS 185 186 HIS - 186 187 HIS 187 188 HIS 188 189 HIS - - stop_ - -save_ - - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $yeast_ARF1 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae - - stop_ - -save_ - - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $yeast_ARF1 'recombinant technology' . Escherichia coli . pET3C - - stop_ - -save_ - - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $yeast_ARF1 0.5 mM '[U-98% 13C; U-98% 15N]' - H2O 93 % . - D2O 7 % . - - stop_ - -save_ - - -save_NMRPipe - _Saveframe_category software - - _Name NMRPipe - - loop_ - _Vendor - _Address - _Electronic_address - - 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . - - stop_ - - loop_ - _Task - - processing - - stop_ - -save_ - - -save_NMRDraw - _Saveframe_category software - - _Name NMRDraw - - loop_ - _Vendor - _Address - _Electronic_address - - 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . - - stop_ - - loop_ - _Task - - processing - - stop_ - -save_ - - -save_SPARKY - _Saveframe_category software - - _Name SPARKY - - loop_ - _Vendor - _Address - _Electronic_address - - Goddard . . - - stop_ - - loop_ - _Task - - 'chemical shift assignment' - - stop_ - -save_ - - -save_VNMRJ - _Saveframe_category software - - _Name VNMRJ - - loop_ - _Vendor - _Address - _Electronic_address - - Varian . . - - stop_ - - loop_ - _Task - - collection - - stop_ - -save_ - - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model INOVA - _Field_strength 600 - -save_ - - -save_2D_1H-15N_HSQC_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCACB_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCACB' - _Sample_label $sample_1 - -save_ - - -save_3D_HN(CO)CA_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HN(CO)CA' - _Sample_label $sample_1 - -save_ - - -save_3D_CBCA(CO)NH_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D CBCA(CO)NH' - _Sample_label $sample_1 - -save_ - - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 298 . K - pH 7 . pH - pressure 1 . atm - 'ionic strength' 0.1 . M - - stop_ - -save_ - - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.00 internal direct ? ? ? 1.000000000 - DSS C 13 'methyl protons' ppm 0.00 n/a indirect ? ? ? 0.251449530 - DSS N 15 'methyl protons' ppm 0.00 n/a indirect ? ? ? 0.101329118 - - stop_ - -save_ - - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name 'yeast ARF1' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 2 GLY CA C 44.98 . 1 - 2 3 LEU H H 8.05 . 1 - 8 6 SER H H 8.16 . 1 - 10 11 ASN CA C 54.24 . 1 - 11 11 ASN CB C 38.06 . 1 - 12 12 LEU H H 7.76 . 1 - 13 12 LEU CA C 55.74 . 1 - 14 12 LEU CB C 42.63 . 1 - 15 12 LEU N N 120.55 . 1 - 16 13 PHE H H 8.32 . 1 - 17 13 PHE CA C 58.71 . 1 - 19 13 PHE N N 120.51 . 1 - 20 14 GLY H H 8.06 . 1 - 21 14 GLY CA C 46.12 . 1 - 23 15 ASN CA C 53.45 . 1 - 24 15 ASN CB C 39.06 . 1 - 25 16 LYS H H 7.93 . 1 - 26 16 LYS CA C 56.26 . 1 - 27 16 LYS CB C 33.63 . 1 - 28 16 LYS N N 120.88 . 1 - 29 17 GLU H H 8.55 . 1 - 32 17 GLU N N 124.49 . 1 - 33 18 MET H H 8.24 . 1 - 35 19 ARG CA C 55.20 . 1 - 37 20 ILE H H 8.57 . 1 - 38 20 ILE CA C 58.96 . 1 - 39 20 ILE N N 125.20 . 1 - 40 21 LEU H H 8.20 . 1 - 42 21 LEU N N 128.85 . 1 - 43 22 MET H H 9.08 . 1 - 44 22 MET CB C 36.24 . 1 - 45 22 MET N N 126.28 . 1 - 46 23 VAL H H 8.44 . 1 - 47 23 VAL CA C 57.92 . 1 - 49 23 VAL N N 115.27 . 1 - 50 24 GLY H H 6.42 . 1 - 51 24 GLY CA C 43.32 . 1 - 52 24 GLY N N 102.94 . 1 - 53 25 LEU H H 10.13 . 1 - 54 25 LEU CA C 55.89 . 1 - 55 25 LEU CB C 40.99 . 1 - 56 25 LEU N N 124.66 . 1 - 57 26 ASP H H 8.97 . 1 - 58 26 ASP CA C 55.57 . 1 - 60 26 ASP N N 120.21 . 1 - 61 27 GLY H H 11.08 . 1 - 62 27 GLY CA C 45.32 . 1 - 63 27 GLY N N 115.10 . 1 - 64 28 ALA H H 7.44 . 1 - 65 28 ALA CA C 55.53 . 1 - 67 28 ALA N N 123.17 . 1 - 68 29 GLY H H 8.72 . 1 - 69 29 GLY CA C 45.73 . 1 - 70 29 GLY N N 103.09 . 1 - 71 30 LYS H H 9.85 . 1 - 74 30 LYS N N 123.15 . 1 - 75 31 THR H H 9.05 . 1 - 76 31 THR N N 122.26 . 1 - 77 32 THR H H 8.79 . 1 - 78 32 THR CA C 68.43 . 1 - 79 32 THR N N 119.21 . 1 - 80 33 VAL H H 8.12 . 1 - 81 33 VAL CA C 67.75 . 1 - 82 33 VAL N N 121.54 . 1 - 83 34 LEU H H 7.91 . 1 - 84 34 LEU CA C 58.15 . 1 - 86 35 TYR CA C 62.02 . 1 - 87 36 LYS H H 8.16 . 1 - 88 36 LYS CA C 56.52 . 1 - 89 36 LYS CB C 31.71 . 1 - 90 36 LYS N N 121.82 . 1 - 91 37 LEU H H 7.54 . 1 - 92 37 LEU CA C 56.58 . 1 - 93 37 LEU CB C 41.59 . 1 - 94 37 LEU N N 115.23 . 1 - 95 38 LYS H H 7.26 . 1 - 96 38 LYS CA C 56.99 . 1 - 97 38 LYS CB C 30.14 . 1 - 98 38 LYS N N 111.71 . 1 - 99 39 LEU H H 8.08 . 1 - 100 39 LEU CA C 55.30 . 1 - 102 39 LEU N N 117.69 . 1 - 103 40 GLY H H 7.14 . 1 - 104 40 GLY CA C 44.54 . 1 - 105 40 GLY N N 103.76 . 1 - 106 41 GLU H H 8.44 . 1 - 107 41 GLU CA C 56.27 . 1 - 108 41 GLU CB C 30.29 . 1 - 109 41 GLU N N 121.00 . 1 - 110 42 VAL H H 8.24 . 1 - 111 42 VAL CA C 62.37 . 1 - 112 42 VAL CB C 31.62 . 1 - 113 42 VAL N N 124.63 . 1 - 114 43 ILE H H 9.06 . 1 - 115 43 ILE CA C 59.58 . 1 - 116 43 ILE CB C 38.66 . 1 - 117 43 ILE N N 132.05 . 1 - 118 44 THR H H 8.86 . 1 - 119 44 THR CA C 62.29 . 1 - 121 44 THR N N 125.24 . 1 - 122 45 THR H H 9.33 . 1 - 124 45 THR N N 121.36 . 1 - 125 46 ILE H H 8.39 . 1 - 127 47 PRO CA C 64.79 . 1 - 128 47 PRO CB C 32.83 . 1 - 129 48 THR H H 7.38 . 1 - 130 48 THR CA C 60.31 . 1 - 131 48 THR CB C 70.01 . 1 - 132 48 THR N N 108.64 . 1 - 133 49 ILE H H 7.92 . 1 - 134 49 ILE CA C 63.57 . 1 - 136 49 ILE N N 123.92 . 1 - 137 50 GLY H H 8.83 . 1 - 139 50 GLY N N 114.40 . 1 - 140 51 PHE H H 8.25 . 1 - 141 51 PHE N N 123.35 . 1 - 142 52 ASN H H 7.82 . 1 - 143 52 ASN CA C 52.52 . 1 - 144 52 ASN CB C 40.20 . 1 - 145 52 ASN N N 121.96 . 1 - 146 53 VAL H H 8.85 . 1 - 147 53 VAL CA C 61.51 . 1 - 148 53 VAL CB C 34.30 . 1 - 149 53 VAL N N 124.25 . 1 - 150 54 GLU H H 8.78 . 1 - 151 54 GLU CA C 54.31 . 1 - 152 54 GLU CB C 32.84 . 1 - 153 54 GLU N N 126.26 . 1 - 154 55 THR H H 8.97 . 1 - 155 55 THR CA C 59.70 . 1 - 156 55 THR CB C 72.57 . 1 - 158 56 VAL CA C 61.41 . 1 - 159 56 VAL CB C 36.47 . 1 - 160 57 GLN H H 8.75 . 1 - 163 57 GLN N N 127.58 . 1 - 164 58 TYR H H 9.13 . 1 - 166 59 LYS CA C 58.83 . 1 - 167 60 ASN H H 8.75 . 1 - 168 60 ASN CA C 53.75 . 1 - 169 60 ASN CB C 37.71 . 1 - 170 60 ASN N N 120.35 . 1 - 171 61 ILE H H 8.87 . 1 - 172 61 ILE CA C 59.86 . 1 - 173 61 ILE CB C 38.76 . 1 - 174 61 ILE N N 123.35 . 1 - 175 62 SER H H 8.27 . 1 - 176 62 SER CA C 56.62 . 1 - 177 62 SER CB C 65.38 . 1 - 178 62 SER N N 119.61 . 1 - 179 63 PHE H H 9.14 . 1 - 180 63 PHE CA C 57.33 . 1 - 181 63 PHE CB C 42.12 . 1 - 182 63 PHE N N 124.05 . 1 - 183 64 THR H H 8.40 . 1 - 184 64 THR CA C 63.09 . 1 - 185 64 THR CB C 70.91 . 1 - 186 64 THR N N 120.03 . 1 - 187 65 VAL H H 9.47 . 1 - 188 65 VAL CA C 60.35 . 1 - 191 66 TRP CA C 56.94 . 1 - 192 67 ASP H H 8.90 . 1 - 193 67 ASP CA C 53.39 . 1 - 194 67 ASP CB C 41.68 . 1 - 195 67 ASP N N 117.53 . 1 - 196 68 VAL H H 7.91 . 1 - 197 68 VAL CA C 60.47 . 1 - 199 68 VAL N N 116.23 . 1 - 200 69 GLY H H 8.40 . 1 - 201 69 GLY CA C 44.83 . 1 - 202 69 GLY N N 108.98 . 1 - 203 70 GLY H H 9.27 . 1 - 204 70 GLY CA C 45.93 . 1 - 205 70 GLY N N 108.99 . 1 - 206 71 GLN H H 8.54 . 1 - 208 71 GLN CB C 28.85 . 1 - 209 71 GLN N N 118.53 . 1 - 210 72 ASP H H 8.28 . 1 - 211 72 ASP CB C 41.02 . 1 - 213 73 ARG CA C 56.78 . 1 - 215 74 ILE H H 7.59 . 1 - 218 77 LEU CA C 56.58 . 1 - 220 78 TRP H H 7.14 . 1 - 222 78 TRP N N 116.88 . 1 - 223 79 ARG H H 7.30 . 1 - 225 82 TYR H H 9.18 . 1 - 226 82 TYR CA C 56.75 . 1 - 227 82 TYR CB C 40.74 . 1 - 228 82 TYR N N 124.76 . 1 - 229 83 ARG H H 8.82 . 1 - 230 83 ARG CA C 58.58 . 1 - 231 83 ARG CB C 29.39 . 1 - 233 84 ASN CA C 53.80 . 1 - 234 84 ASN CB C 38.04 . 1 - 235 85 THR H H 7.75 . 1 - 236 85 THR CA C 64.79 . 1 - 237 85 THR CB C 69.92 . 1 - 238 85 THR N N 116.35 . 1 - 239 86 GLU H H 8.65 . 1 - 240 86 GLU CA C 57.29 . 1 - 242 86 GLU N N 125.30 . 1 - 243 87 GLY H H 7.48 . 1 - 244 87 GLY CA C 45.10 . 1 - 245 87 GLY N N 104.46 . 1 - 246 88 VAL H H 8.81 . 1 - 247 88 VAL CA C 60.47 . 1 - 248 88 VAL CB C 34.47 . 1 - 249 88 VAL N N 124.31 . 1 - 250 89 ILE H H 9.09 . 1 - 251 89 ILE CA C 58.76 . 1 - 252 89 ILE CB C 38.89 . 1 - 253 89 ILE N N 125.03 . 1 - 254 90 PHE H H 9.42 . 1 - 255 90 PHE CA C 55.82 . 1 - 256 90 PHE CB C 42.27 . 1 - 257 90 PHE N N 130.76 . 1 - 258 91 VAL H H 8.49 . 1 - 259 91 VAL CA C 62.11 . 1 - 260 91 VAL CB C 32.66 . 1 - 261 91 VAL N N 128.43 . 1 - 262 92 VAL H H 8.87 . 1 - 263 92 VAL CA C 59.74 . 1 - 264 92 VAL CB C 35.94 . 1 - 265 92 VAL N N 122.10 . 1 - 266 93 ASP H H 9.10 . 1 - 267 93 ASP CA C 53.52 . 1 - 268 93 ASP CB C 40.62 . 1 - 269 93 ASP N N 123.21 . 1 - 270 94 SER H H 8.47 . 1 - 271 94 SER CA C 61.35 . 1 - 272 94 SER CB C 63.66 . 1 - 273 94 SER N N 123.32 . 1 - 274 95 ASN H H 9.25 . 1 - 275 95 ASN CA C 53.03 . 1 - 276 95 ASN CB C 42.04 . 1 - 277 95 ASN N N 117.79 . 1 - 278 96 ASP H H 6.93 . 1 - 279 96 ASP CA C 51.83 . 1 - 280 96 ASP CB C 39.34 . 1 - 281 96 ASP N N 118.67 . 1 - 282 97 ARG H H 8.24 . 1 - 283 97 ARG CA C 59.14 . 1 - 284 97 ARG CB C 29.96 . 1 - 285 97 ARG N N 124.85 . 1 - 286 98 SER H H 8.60 . 1 - 287 98 SER CA C 61.21 . 1 - 288 98 SER CB C 63.05 . 1 - 289 98 SER N N 115.66 . 1 - 290 99 ARG H H 7.21 . 1 - 291 99 ARG CA C 56.53 . 1 - 292 99 ARG CB C 31.64 . 1 - 293 99 ARG N N 116.50 . 1 - 294 100 ILE H H 7.12 . 1 - 295 100 ILE CA C 61.58 . 1 - 297 100 ILE N N 121.27 . 1 - 298 101 GLY H H 8.57 . 1 - 299 101 GLY CA C 46.86 . 1 - 300 101 GLY N N 111.34 . 1 - 301 102 GLU H H 7.67 . 1 - 302 102 GLU CA C 58.88 . 1 - 303 102 GLU CB C 29.47 . 1 - 304 102 GLU N N 125.44 . 1 - 305 103 ALA H H 8.10 . 1 - 306 103 ALA CA C 55.76 . 1 - 307 103 ALA CB C 17.73 . 1 - 308 103 ALA N N 121.51 . 1 - 309 104 ARG H H 8.26 . 1 - 310 104 ARG CA C 60.25 . 1 - 311 104 ARG CB C 29.49 . 1 - 312 104 ARG N N 117.19 . 1 - 313 105 GLU H H 7.94 . 1 - 314 105 GLU CA C 59.82 . 1 - 315 105 GLU CB C 29.39 . 1 - 316 105 GLU N N 118.49 . 1 - 317 106 VAL H H 8.19 . 1 - 318 106 VAL CA C 66.20 . 1 - 319 106 VAL CB C 32.04 . 1 - 320 106 VAL N N 118.16 . 1 - 321 107 MET H H 8.64 . 1 - 322 107 MET CA C 60.17 . 1 - 323 107 MET CB C 32.07 . 1 - 324 107 MET N N 121.41 . 1 - 325 108 GLN H H 8.67 . 1 - 326 108 GLN CA C 59.03 . 1 - 327 108 GLN CB C 27.47 . 1 - 328 108 GLN N N 115.74 . 1 - 329 109 ARG H H 7.53 . 1 - 330 109 ARG CA C 59.71 . 1 - 331 109 ARG CB C 30.02 . 1 - 332 109 ARG N N 118.26 . 1 - 333 110 MET H H 8.10 . 1 - 334 110 MET CA C 60.04 . 1 - 335 110 MET CB C 33.53 . 1 - 336 110 MET N N 119.62 . 1 - 337 111 LEU H H 8.30 . 1 - 338 111 LEU CA C 56.99 . 1 - 339 111 LEU CB C 42.08 . 1 - 340 111 LEU N N 119.08 . 1 - 341 112 ASN H H 7.18 . 1 - 342 112 ASN CA C 52.86 . 1 - 343 112 ASN CB C 39.99 . 1 - 344 112 ASN N N 115.11 . 1 - 345 113 GLU H H 7.39 . 1 - 346 113 GLU CA C 56.26 . 1 - 347 113 GLU CB C 28.88 . 1 - 348 113 GLU N N 120.47 . 1 - 349 114 ASP H H 9.37 . 1 - 350 114 ASP CA C 58.36 . 1 - 351 114 ASP CB C 41.12 . 1 - 352 114 ASP N N 130.23 . 1 - 353 115 GLU H H 9.75 . 1 - 354 115 GLU CA C 59.10 . 1 - 355 115 GLU CB C 30.39 . 1 - 356 115 GLU N N 116.41 . 1 - 357 116 LEU H H 7.23 . 1 - 358 116 LEU CA C 53.39 . 1 - 359 116 LEU CB C 42.96 . 1 - 360 116 LEU N N 114.47 . 1 - 361 117 ARG H H 7.39 . 1 - 362 117 ARG CA C 59.48 . 1 - 363 117 ARG CB C 30.31 . 1 - 364 117 ARG N N 120.91 . 1 - 365 118 ASN H H 8.64 . 1 - 366 118 ASN CA C 53.09 . 1 - 367 118 ASN CB C 39.32 . 1 - 368 118 ASN N N 114.48 . 1 - 369 119 ALA H H 7.43 . 1 - 370 119 ALA CA C 52.59 . 1 - 371 119 ALA CB C 18.81 . 1 - 372 119 ALA N N 122.64 . 1 - 373 120 ALA H H 7.39 . 1 - 374 120 ALA CA C 52.44 . 1 - 376 120 ALA N N 124.34 . 1 - 377 121 TRP H H 8.69 . 1 - 378 121 TRP CA C 57.67 . 1 - 379 121 TRP N N 124.21 . 1 - 380 122 LEU H H 9.29 . 1 - 381 122 LEU CA C 52.75 . 1 - 382 122 LEU CB C 45.45 . 1 - 383 122 LEU N N 127.53 . 1 - 384 123 VAL H H 9.29 . 1 - 385 123 VAL CA C 60.19 . 1 - 386 123 VAL CB C 33.46 . 1 - 387 123 VAL N N 126.08 . 1 - 388 124 PHE H H 8.78 . 1 - 389 124 PHE CA C 51.96 . 1 - 390 124 PHE CB C 39.00 . 1 - 391 124 PHE N N 125.23 . 1 - 392 125 ALA H H 8.72 . 1 - 393 125 ALA CA C 50.27 . 1 - 394 125 ALA CB C 16.86 . 1 - 395 125 ALA N N 129.18 . 1 - 396 126 ASN H H 8.77 . 1 - 397 126 ASN CA C 52.89 . 1 - 398 126 ASN CB C 41.17 . 1 - 399 126 ASN N N 121.32 . 1 - 400 127 LYS H H 7.68 . 1 - 401 127 LYS CA C 57.25 . 1 - 402 127 LYS CB C 28.75 . 1 - 403 127 LYS N N 117.42 . 1 - 404 128 GLN H H 8.00 . 1 - 405 128 GLN CA C 57.27 . 1 - 406 128 GLN CB C 28.31 . 1 - 407 128 GLN N N 113.22 . 1 - 408 129 ASP H H 9.90 . 1 - 409 129 ASP CA C 54.37 . 1 - 410 129 ASP CB C 40.63 . 1 - 411 129 ASP N N 114.55 . 1 - 412 130 LEU H H 7.35 . 1 - 413 130 LEU CA C 53.29 . 1 - 414 130 LEU CB C 39.56 . 1 - 416 131 PRO CA C 65.01 . 1 - 417 131 PRO CB C 32.14 . 1 - 418 132 GLU H H 8.45 . 1 - 419 132 GLU CA C 55.38 . 1 - 420 132 GLU CB C 28.23 . 1 - 421 132 GLU N N 115.27 . 1 - 422 133 ALA H H 7.34 . 1 - 423 133 ALA CA C 53.46 . 1 - 424 133 ALA CB C 18.49 . 1 - 425 133 ALA N N 122.41 . 1 - 426 134 MET H H 8.29 . 1 - 427 134 MET CA C 56.74 . 1 - 428 134 MET CB C 36.19 . 1 - 429 134 MET N N 122.25 . 1 - 430 135 SER H H 8.77 . 1 - 431 135 SER CA C 57.24 . 1 - 432 135 SER CB C 65.59 . 1 - 433 135 SER N N 116.57 . 1 - 434 136 ALA H H 9.31 . 1 - 435 136 ALA CA C 55.78 . 1 - 436 136 ALA CB C 17.45 . 1 - 437 136 ALA N N 122.41 . 1 - 438 137 ALA H H 8.62 . 1 - 439 137 ALA CA C 55.81 . 1 - 440 137 ALA CB C 18.06 . 1 - 441 137 ALA N N 122.78 . 1 - 442 138 GLU H H 8.04 . 1 - 443 138 GLU CA C 59.49 . 1 - 444 138 GLU CB C 29.55 . 1 - 445 138 GLU N N 122.52 . 1 - 446 139 ILE H H 8.59 . 1 - 447 139 ILE CA C 64.90 . 1 - 448 139 ILE CB C 36.92 . 1 - 449 139 ILE N N 120.37 . 1 - 450 140 THR H H 8.30 . 1 - 451 140 THR CA C 67.68 . 1 - 452 140 THR CB C 68.56 . 1 - 453 140 THR N N 116.94 . 1 - 454 141 GLU H H 7.30 . 1 - 455 141 GLU CA C 59.35 . 1 - 456 141 GLU CB C 29.66 . 1 - 457 141 GLU N N 120.92 . 1 - 458 142 LYS H H 8.67 . 1 - 459 142 LYS CA C 59.17 . 1 - 460 142 LYS CB C 33.31 . 1 - 461 142 LYS N N 119.46 . 1 - 462 143 LEU H H 8.38 . 1 - 463 143 LEU CA C 54.96 . 1 - 465 143 LEU N N 114.37 . 1 - 466 144 GLY H H 7.46 . 1 - 467 144 GLY CA C 46.57 . 1 - 468 144 GLY N N 106.58 . 1 - 469 145 LEU H H 7.39 . 1 - 470 145 LEU CA C 56.84 . 1 - 471 145 LEU CB C 38.63 . 1 - 472 145 LEU N N 116.88 . 1 - 473 146 HIS H H 7.95 . 1 - 474 146 HIS CA C 58.84 . 1 - 475 146 HIS CB C 29.71 . 1 - 476 146 HIS N N 111.40 . 1 - 477 147 SER H H 7.39 . 1 - 478 147 SER CA C 59.16 . 1 - 479 147 SER CB C 63.63 . 1 - 480 147 SER N N 113.15 . 1 - 481 148 ILE H H 7.50 . 1 - 482 148 ILE CA C 62.80 . 1 - 483 148 ILE CB C 36.07 . 1 - 484 148 ILE N N 123.94 . 1 - 485 149 ARG H H 8.54 . 1 - 486 149 ARG CA C 54.84 . 1 - 487 149 ARG CB C 32.32 . 1 - 489 150 ASN CA C 54.15 . 1 - 490 150 ASN CB C 37.88 . 1 - 491 151 ARG H H 7.52 . 1 - 492 151 ARG CA C 53.73 . 1 - 493 151 ARG CB C 31.08 . 1 - 495 152 PRO CA C 63.05 . 1 - 496 152 PRO CB C 32.48 . 1 - 497 153 TRP H H 8.12 . 1 - 498 153 TRP CA C 55.15 . 1 - 499 153 TRP CB C 33.25 . 1 - 500 153 TRP N N 119.69 . 1 - 501 154 PHE H H 8.37 . 1 - 502 154 PHE CA C 56.95 . 1 - 503 154 PHE CB C 41.23 . 1 - 504 154 PHE N N 121.85 . 1 - 505 155 ILE H H 7.05 . 1 - 506 155 ILE CA C 57.77 . 1 - 507 155 ILE CB C 41.19 . 1 - 508 155 ILE N N 123.04 . 1 - 509 156 GLN H H 8.90 . 1 - 510 156 GLN CA C 52.51 . 1 - 511 156 GLN CB C 33.19 . 1 - 512 156 GLN N N 126.48 . 1 - 513 157 ALA H H 8.94 . 1 - 514 157 ALA CA C 52.31 . 1 - 515 157 ALA CB C 19.07 . 1 - 516 157 ALA N N 132.70 . 1 - 517 158 THR H H 8.74 . 1 - 518 158 THR CA C 60.75 . 1 - 519 158 THR CB C 73.28 . 1 - 520 158 THR N N 116.13 . 1 - 521 159 CYS H H 8.44 . 1 - 522 159 CYS CA C 57.64 . 1 - 523 159 CYS CB C 28.57 . 1 - 524 159 CYS N N 120.61 . 1 - 525 160 ALA H H 9.55 . 1 - 526 160 ALA CA C 55.65 . 1 - 527 160 ALA CB C 19.66 . 1 - 528 160 ALA N N 132.30 . 1 - 529 161 THR H H 7.13 . 1 - 530 161 THR CA C 63.83 . 1 - 531 161 THR CB C 67.26 . 1 - 532 161 THR N N 103.35 . 1 - 533 162 SER H H 7.70 . 1 - 534 162 SER CA C 58.04 . 1 - 536 162 SER N N 115.68 . 1 - 537 163 GLY H H 8.43 . 1 - 538 163 GLY CA C 45.19 . 1 - 539 163 GLY N N 112.92 . 1 - 540 164 GLU H H 8.09 . 1 - 541 164 GLU CA C 58.53 . 1 - 543 164 GLU N N 125.52 . 1 - 544 165 GLY H H 8.91 . 1 - 545 165 GLY CA C 46.54 . 1 - 546 165 GLY N N 114.64 . 1 - 547 166 LEU H H 7.30 . 1 - 548 166 LEU CA C 58.25 . 1 - 549 166 LEU CB C 41.69 . 1 - 550 166 LEU N N 117.83 . 1 - 551 167 TYR H H 8.97 . 1 - 552 167 TYR CA C 62.78 . 1 - 553 167 TYR CB C 37.70 . 1 - 554 167 TYR N N 118.54 . 1 - 555 168 GLU H H 9.74 . 1 - 556 168 GLU CA C 61.44 . 1 - 558 168 GLU N N 119.96 . 1 - 559 169 GLY H H 8.21 . 1 - 560 169 GLY CA C 47.94 . 1 - 561 169 GLY N N 105.53 . 1 - 562 170 LEU H H 8.36 . 1 - 563 170 LEU CA C 58.04 . 1 - 564 170 LEU CB C 41.26 . 1 - 565 170 LEU N N 121.66 . 1 - 566 171 GLU H H 9.16 . 1 - 567 171 GLU CA C 59.79 . 1 - 568 171 GLU CB C 29.19 . 1 - 569 171 GLU N N 123.12 . 1 - 570 172 TRP H H 7.37 . 1 - 571 172 TRP CA C 62.67 . 1 - 572 172 TRP CB C 27.35 . 1 - 573 172 TRP N N 119.97 . 1 - 574 173 LEU H H 8.12 . 1 - 575 173 LEU CA C 58.12 . 1 - 576 173 LEU CB C 42.69 . 1 - 577 173 LEU N N 120.97 . 1 - 578 174 SER H H 8.68 . 1 - 579 174 SER CA C 61.57 . 1 - 580 174 SER CB C 62.76 . 1 - 581 174 SER N N 113.13 . 1 - 582 175 ASN H H 7.84 . 1 - 583 175 ASN CA C 55.47 . 1 - 584 175 ASN CB C 38.12 . 1 - 585 175 ASN N N 117.92 . 1 - 586 176 SER H H 7.70 . 1 - 587 176 SER CA C 61.08 . 1 - 588 176 SER CB C 62.61 . 1 - 589 176 SER N N 116.77 . 1 - 590 177 LEU H H 7.44 . 1 - 591 177 LEU CA C 55.76 . 1 - 592 177 LEU CB C 41.58 . 1 - 593 177 LEU N N 120.17 . 1 - 594 178 LYS H H 7.88 . 1 - 595 178 LYS CA C 58.27 . 1 - 596 178 LYS CB C 32.51 . 1 - 597 178 LYS N N 120.12 . 1 - 598 179 ASN H H 7.98 . 1 - 599 179 ASN CA C 53.66 . 1 - 600 179 ASN CB C 38.95 . 1 - 601 179 ASN N N 117.30 . 1 - 602 180 SER H H 8.05 . 1 - 603 180 SER CA C 58.98 . 1 - 604 180 SER CB C 63.88 . 1 - 605 180 SER N N 115.81 . 1 - 606 181 THR H H 8.10 . 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr15653.str.corr b/train_model/shifts/bmr15653.str.corr deleted file mode 100644 index 51b4abe..0000000 --- a/train_model/shifts/bmr15653.str.corr +++ /dev/null @@ -1,1397 +0,0 @@ -data_15653 - -#Corrected using PDB structure: 1QKRA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 20 I CA 58.84 64.30 -# 22 Q CA 60.12 52.87 -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 20 I CB 42.77 37.71 -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -# 22 Q N 128.13 115.47 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A -0.59 0.32 -0.04 -1.42 0.01 -# -#bmr15653.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr15653.str file): -#HA CA CB CO N HN -#N/A -0.13 -0.13 -0.04 -1.42 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A +/-0.18 +/-0.16 +/-0.11 +/-0.29 +/-0.04 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A 0.946 0.995 0.864 0.786 0.585 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A 1.088 0.950 0.643 1.756 0.248 -# -#*Note: CA and CB offsets differences were greater than 0.5ppm, -# Please check for possible misassignment or deuterate effects - - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Backbone 1H, 13C, and 15N NMR Assignments of the Tail Domain of Vinculin -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Palmer Sean M. . - 2 Campbell Sharon L. . - - stop_ - - _BMRB_accession_number 15653 - _BMRB_flat_file_name bmr15653.str - _Entry_type new - _Submission_date 2008-02-04 - _Accession_date 2008-02-04 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '13C chemical shifts' 486 - '1H chemical shifts' 155 - '15N chemical shifts' 155 - - stop_ - -save_ - - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title 'Backbone 1H, 13C, and 15N NMR Assignments of the Tail Domain of Vinculin' - _Citation_status published - _Citation_type journal - _PubMed_ID ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Palmer Sean M. . - 2 Campbell Sharon L. . - - stop_ - - _Journal_abbreviation 'Biomol. NMR Assignments' - _Journal_volume 2 - _Journal_issue 1 - _Page_first 69 - _Page_last 71 - _Year 2008 - - loop_ - _Keyword - - NMR - Vinculin - - stop_ - -save_ - - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name 'Vinculin Tail' - - loop_ - _Mol_system_component_name - _Mol_label - - 'Vinculin Tail' $Vinculin_Tail - - stop_ - - _System_molecular_weight 21587 - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - - loop_ - _Biological_function - - 'cytoskeltal protein' - 'actin binding' - - stop_ - - _Details 'The tail domain of vinculin, comprising residues 879-1066.' - -save_ - - -save_Vinculin_Tail - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common Vinculin_Tail - _Mol_thiol_state 'all free' - - loop_ - _Biological_function - - 'cytoskeletal protein' - - stop_ - - _Residue_count 192 - _Mol_residue_sequence -; -GSHMEEKDEEFPEQKAGEAI -NQPMMMAARQLHDEARKWSS -KGNDIIAAAKRMALLMAEMS -RLVRGGSGNKRALIQCAKDI -AKASDEVTRLAKEVAKQCTD -KRIRTNLLQVCERIPTISTQ -LKILSTVKATMLGRTNISDE -ESEQATEMLVHNAQNLMQSV -KETVREAEAASIKIRTDAGF -TLRWVRKTPWYQ -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 GLY 2 SER 3 HIS 4 MET 5 GLU - 6 GLU 7 LYS 8 ASP 9 GLU 10 GLU - 11 PHE 12 PRO 13 GLU 14 GLN 15 LYS - 16 ALA 17 GLY 18 GLU 19 ALA 20 ILE - 21 ASN 22 GLN 23 PRO 24 MET 25 MET - 26 MET 27 ALA 28 ALA 29 ARG 30 GLN - 31 LEU 32 HIS 33 ASP 34 GLU 35 ALA - 36 ARG 37 LYS 38 TRP 39 SER 40 SER - 41 LYS 42 GLY 43 ASN 44 ASP 45 ILE - 46 ILE 47 ALA 48 ALA 49 ALA 50 LYS - 51 ARG 52 MET 53 ALA 54 LEU 55 LEU - 56 MET 57 ALA 58 GLU 59 MET 60 SER - 61 ARG 62 LEU 63 VAL 64 ARG 65 GLY - 66 GLY 67 SER 68 GLY 69 ASN 70 LYS - 71 ARG 72 ALA 73 LEU 74 ILE 75 GLN - 76 CYS 77 ALA 78 LYS 79 ASP 80 ILE - 81 ALA 82 LYS 83 ALA 84 SER 85 ASP - 86 GLU 87 VAL 88 THR 89 ARG 90 LEU - 91 ALA 92 LYS 93 GLU 94 VAL 95 ALA - 96 LYS 97 GLN 98 CYS 99 THR 100 ASP - 101 LYS 102 ARG 103 ILE 104 ARG 105 THR - 106 ASN 107 LEU 108 LEU 109 GLN 110 VAL - 111 CYS 112 GLU 113 ARG 114 ILE 115 PRO - 116 THR 117 ILE 118 SER 119 THR 120 GLN - 121 LEU 122 LYS 123 ILE 124 LEU 125 SER - 126 THR 127 VAL 128 LYS 129 ALA 130 THR - 131 MET 132 LEU 133 GLY 134 ARG 135 THR - 136 ASN 137 ILE 138 SER 139 ASP 140 GLU - 141 GLU 142 SER 143 GLU 144 GLN 145 ALA - 146 THR 147 GLU 148 MET 149 LEU 150 VAL - 151 HIS 152 ASN 153 ALA 154 GLN 155 ASN - 156 LEU 157 MET 158 GLN 159 SER 160 VAL - 161 LYS 162 GLU 163 THR 164 VAL 165 ARG - 166 GLU 167 ALA 168 GLU 169 ALA 170 ALA - 171 SER 172 ILE 173 LYS 174 ILE 175 ARG - 176 THR 177 ASP 178 ALA 179 GLY 180 PHE - 181 THR 182 LEU 183 ARG 184 TRP 185 VAL - 186 ARG 187 LYS 188 THR 189 PRO 190 TRP - 191 TYR 192 GLN - - stop_ - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1qkr 'Vinculin Tail' . . . . . - GB NP_990772 Vinculin . . . . . - - stop_ - -save_ - - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - _Gene_mnemonic - - $Vinculin_Tail chicken 9031 Eukaryota Metazoa Gallus gallus vinculin - - stop_ - -save_ - - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $Vinculin_Tail 'recombinant technology' . Escherichia coli 'BL21 DE3' 'pET 15b' - - stop_ - -save_ - - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details 'Vinculin tail was uniformly 13C, 15N, and 2H labeled. Exchangeable protons were back exchanged to 1H by denaturation in H2O.' - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $Vinculin_Tail 0.3 mM '[U-13C; U-15N; U-2H]' - 'potassium phosphate' 10 mM 'natural abundance' - 'sodium chloride' 50 mM 'natural abundance' - DTT 2 mM 'natural abundance' - - stop_ - -save_ - - -save_sample_2 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $Vinculin_Tail 0.3 mM '[U-13C; U-15N]' - 'potassium phosphate' 10 mM 'natural abundance' - 'sodium chloride' 50 mM 'natural abundance' - DTT 2 mM 'natural abundance' - - stop_ - -save_ - - -save_sample_3 - _Saveframe_category sample - - _Sample_type solution - _Details '15N isotopic labeling for Leu only. All other amino acids at natural abundance.' - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $Vinculin_Tail 0.3 mM [U-15N]-Leu - 'potassium phosphate' 10 mM 'natural abundance' - 'sodium chloride' 50 mM 'natural abundance' - DTT 2 mM 'natural abundance' - - stop_ - -save_ - - -save_sample_4 - _Saveframe_category sample - - _Sample_type solution - _Details '15N isotopic labeling for Met only. All other amino acids at natural abundance.' - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $Vinculin_Tail 0.3 mM [U-15N]-Met - 'potassium phosphate' 10 mM 'natural abundance' - 'sodium chloride' 50 mM 'natural abundance' - DTT 2 mM 'natural abundance' - - stop_ - -save_ - - -save_sample_5 - _Saveframe_category sample - - _Sample_type solution - _Details 'Uniform 15N isotopic labeling except Lys at natural abundance.' - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $Vinculin_Tail 0.3 mM '[U-15N; NA-Lys]' - 'potassium phosphate' 10 mM 'natural abundance' - 'sodium chloride' 50 mM 'natural abundance' - DTT 2 mM 'natural abundance' - - stop_ - -save_ - - -save_NMRView - _Saveframe_category software - - _Name NMRView - _Version 5.2.2.01 - - loop_ - _Vendor - _Address - _Electronic_address - - 'Johnson, One Moon Scientific' . . - - stop_ - - loop_ - _Task - - 'peak picking' - 'chemical shift assignment' - - stop_ - -save_ - - -save_NMRPipe/NMRDraw - _Saveframe_category software - - _Name NMRPipe/NMRDraw - - loop_ - _Vendor - _Address - _Electronic_address - - 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . - - stop_ - - loop_ - _Task - - processing - - stop_ - -save_ - - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model INOVA - _Field_strength 500 - -save_ - - -save_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model INOVA - _Field_strength 600 - -save_ - - -save_spectrometer_3 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model INOVA - _Field_strength 700 - -save_ - - -save_spectrometer_4 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model INOVA - _Field_strength 800 - -save_ - - -save_2D_1H-15N_HSQC_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCO_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCO' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCACB_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCACB' - _Sample_label $sample_1 - -save_ - - -save_3D_HN(CO)CA_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HN(CO)CA' - _Sample_label $sample_1 - -save_ - - -save_3D_HN(CO)CACB_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HN(CO)CACB' - _Sample_label $sample_1 - -save_ - - -save_3D_HN(CA)CO_6 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HN(CA)CO' - _Sample_label $sample_1 - -save_ - - -save_3D_HN(CA)CB_7 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HN(CA)CB' - _Sample_label $sample_1 - -save_ - - -save_2D_1H-15N_HSQC_8 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $sample_3 - -save_ - - -save_2D_1H-15N_HSQC_9 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $sample_4 - -save_ - - -save_2D_1H-15N_HSQC_10 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $sample_5 - -save_ - - -save_3D_1H-15N_NOESY_11 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 1H-15N NOESY' - _Sample_label $sample_2 - -save_ - - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 310 . K - pH 5.5 . pH - pressure 1 . atm - - stop_ - -save_ - - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.00 internal direct ? ? ? 1.000000000 - DSS C 13 'methyl protons' ppm 0.00 n/a indirect ? ? ? 0.251449530 - DSS N 15 'methyl protons' ppm 0.00 n/a indirect ? ? ? 0.101329118 - - stop_ - -save_ - - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Software_label - - $NMRView - - stop_ - - loop_ - _Sample_label - - $sample_1 - $sample_3 - $sample_4 - $sample_5 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name 'Vinculin Tail' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 6 GLU CA C 56.31 0.2 1 - 2 6 GLU CB C 30.11 0.2 1 - 3 7 LYS H H 8.24 0.02 1 - 4 7 LYS C C 176.33 0.2 1 - 5 7 LYS CA C 56.40 0.2 1 - 6 7 LYS CB C 32.92 0.2 1 - 8 8 ASP H H 8.39 0.02 1 - 9 8 ASP C C 175.95 0.2 1 - 10 8 ASP CA C 54.90 0.2 1 - 11 8 ASP CB C 40.66 0.2 1 - 12 8 ASP N N 120.16 0.1 1 - 13 9 GLU H H 8.14 0.02 1 - 14 9 GLU C C 176.49 0.2 1 - 15 9 GLU CA C 56.89 0.2 1 - 16 9 GLU CB C 30.11 0.2 1 - 17 9 GLU N N 118.76 0.1 1 - 18 10 GLU H H 8.13 0.02 1 - 19 10 GLU C C 175.07 0.2 1 - 20 10 GLU CA C 55.60 0.2 1 - 21 10 GLU CB C 30.26 0.2 1 - 22 10 GLU N N 120.10 0.1 1 - 23 11 PHE H H 8.57 0.02 1 - 24 11 PHE C C 174.28 0.2 1 - 25 11 PHE CA C 56.04 0.2 1 - 26 11 PHE CB C 39.70 0.2 1 - 27 11 PHE N N 125.54 0.1 1 - 28 12 PRO C C 175.39 0.2 1 - 29 12 PRO CA C 62.42 0.2 1 - 31 13 GLU H H 7.97 0.02 1 - 32 13 GLU C C 176.20 0.2 1 - 33 13 GLU CA C 55.94 0.2 1 - 34 13 GLU CB C 30.40 0.2 1 - 35 13 GLU N N 122.86 0.1 1 - 36 14 GLN H H 8.59 0.02 1 - 37 14 GLN C C 175.63 0.2 1 - 38 14 GLN CA C 56.12 0.2 1 - 39 14 GLN CB C 28.92 0.2 1 - 40 14 GLN N N 121.82 0.1 1 - 41 15 LYS H H 8.85 0.02 1 - 42 15 LYS C C 176.77 0.2 1 - 43 15 LYS CA C 55.12 0.2 1 - 44 15 LYS CB C 33.32 0.2 1 - 45 15 LYS N N 125.87 0.1 1 - 46 16 ALA H H 8.41 0.02 1 - 47 16 ALA C C 179.02 0.2 1 - 48 16 ALA CA C 53.74 0.2 1 - 49 16 ALA CB C 17.74 0.2 1 - 50 16 ALA N N 124.79 0.1 1 - 51 17 GLY H H 8.59 0.02 1 - 53 17 GLY CA C 45.57 0.2 1 - 54 17 GLY N N 109.79 0.1 1 - 55 18 GLU H H 7.59 0.02 1 - 60 19 ALA H H 8.49 0.02 1 - 65 20 ILE H H 7.81 0.02 1 - 66 20 ILE C C 175.45 0.2 1 - 67 20 ILE CA C 59.30 0.2 1 - 68 20 ILE CB C 42.31 0.2 1 - 70 21 ASN H H 8.34 0.02 1 - 71 21 ASN C C 173.85 0.2 1 - 72 21 ASN CA C 54.30 0.2 1 - 74 21 ASN N N 121.92 0.1 1 - 75 22 GLN H H 9.14 0.02 1 - 76 22 GLN CA C 60.57 0.2 1 - 77 22 GLN CB C 25.62 0.2 1 - 78 22 GLN N N 128.13 0.1 1 - 82 26 MET H H 8.78 0.02 1 - 86 27 ALA H H 7.69 0.02 1 - 91 28 ALA H H 8.03 0.02 1 - 96 29 ARG H H 8.61 0.02 1 - 100 40 SER C C 174.98 0.2 1 - 101 40 SER CA C 59.24 0.2 1 - 102 40 SER CB C 64.42 0.2 1 - 103 41 LYS H H 8.21 0.02 1 - 104 41 LYS C C 176.99 0.2 1 - 105 41 LYS CA C 57.71 0.2 1 - 106 41 LYS CB C 30.49 0.2 1 - 107 41 LYS N N 124.37 0.1 1 - 108 42 GLY H H 8.78 0.02 1 - 109 42 GLY C C 174.62 0.2 1 - 110 42 GLY CA C 46.27 0.2 1 - 111 42 GLY N N 113.59 0.1 1 - 112 43 ASN H H 7.71 0.02 1 - 113 43 ASN C C 173.91 0.2 1 - 114 43 ASN CA C 52.24 0.2 1 - 115 43 ASN CB C 37.14 0.2 1 - 116 43 ASN N N 116.91 0.1 1 - 117 45 ILE C C 176.49 0.2 1 - 118 45 ILE CA C 66.47 0.2 1 - 119 45 ILE CB C 36.81 0.2 1 - 120 46 ILE H H 7.27 0.02 1 - 121 46 ILE C C 176.38 0.2 1 - 122 46 ILE CA C 60.89 0.2 1 - 123 46 ILE CB C 34.94 0.2 1 - 124 46 ILE N N 120.45 0.1 1 - 125 47 ALA H H 7.91 0.02 1 - 126 47 ALA C C 180.62 0.2 1 - 127 47 ALA CA C 55.87 0.2 1 - 128 47 ALA CB C 18.55 0.2 1 - 129 47 ALA N N 119.92 0.1 1 - 130 48 ALA H H 7.76 0.02 1 - 131 48 ALA C C 179.31 0.2 1 - 132 48 ALA CA C 55.27 0.2 1 - 133 48 ALA CB C 18.16 0.2 1 - 134 48 ALA N N 119.79 0.1 1 - 135 49 ALA C C 179.32 0.2 1 - 136 49 ALA CA C 55.55 0.2 1 - 137 49 ALA CB C 17.92 0.2 1 - 138 50 LYS H H 8.32 0.02 1 - 139 50 LYS C C 178.71 0.2 1 - 140 50 LYS CA C 60.93 0.2 1 - 141 50 LYS CB C 32.79 0.2 1 - 142 50 LYS N N 115.57 0.1 1 - 143 51 ARG H H 7.59 0.02 1 - 144 51 ARG C C 178.77 0.2 1 - 145 51 ARG CA C 59.41 0.2 1 - 146 51 ARG CB C 30.13 0.2 1 - 147 51 ARG N N 117.68 0.1 1 - 148 52 MET H H 8.77 0.02 1 - 149 52 MET C C 177.57 0.2 1 - 150 52 MET CA C 59.79 0.2 1 - 151 52 MET CB C 33.55 0.2 1 - 152 52 MET N N 116.73 0.1 1 - 153 53 ALA H H 8.16 0.02 1 - 154 53 ALA C C 179.17 0.2 1 - 155 53 ALA CA C 55.78 0.2 1 - 156 53 ALA CB C 18.26 0.2 1 - 157 53 ALA N N 120.17 0.1 1 - 158 54 LEU H H 7.69 0.02 1 - 159 54 LEU C C 180.87 0.2 1 - 160 54 LEU CA C 58.38 0.2 1 - 161 54 LEU CB C 40.34 0.2 1 - 162 54 LEU N N 117.39 0.1 1 - 163 55 LEU H H 8.40 0.02 1 - 164 55 LEU C C 179.17 0.2 1 - 165 55 LEU CA C 57.97 0.2 1 - 166 55 LEU CB C 42.50 0.2 1 - 167 55 LEU N N 121.07 0.1 1 - 168 56 MET H H 8.49 0.02 1 - 169 56 MET C C 178.07 0.2 1 - 170 56 MET CA C 56.78 0.2 1 - 171 56 MET CB C 30.41 0.2 1 - 172 56 MET N N 119.31 0.1 1 - 173 57 ALA H H 8.03 0.02 1 - 174 57 ALA C C 180.65 0.2 1 - 175 57 ALA CA C 55.08 0.2 1 - 176 57 ALA CB C 17.79 0.2 1 - 177 57 ALA N N 122.85 0.1 1 - 178 58 GLU H H 7.59 0.02 1 - 179 58 GLU C C 179.57 0.2 1 - 180 58 GLU CA C 59.11 0.2 1 - 181 58 GLU CB C 27.98 0.2 1 - 182 58 GLU N N 119.71 0.1 1 - 183 59 MET H H 8.87 0.02 1 - 184 59 MET C C 177.44 0.2 1 - 185 59 MET CA C 60.57 0.2 1 - 186 59 MET CB C 32.32 0.2 1 - 187 59 MET N N 122.38 0.1 1 - 188 60 SER H H 8.01 0.02 1 - 189 60 SER C C 175.19 0.2 1 - 190 60 SER CA C 62.21 0.2 1 - 192 60 SER N N 112.45 0.1 1 - 193 61 ARG H H 7.23 0.02 1 - 194 61 ARG C C 179.34 0.2 1 - 195 61 ARG CA C 58.11 0.2 1 - 197 61 ARG N N 119.11 0.1 1 - 198 62 LEU H H 8.36 0.02 1 - 199 62 LEU C C 180.27 0.2 1 - 200 62 LEU CA C 57.35 0.2 1 - 201 62 LEU CB C 43.85 0.2 1 - 202 62 LEU N N 120.17 0.1 1 - 203 63 VAL H H 7.92 0.02 1 - 204 63 VAL C C 175.19 0.2 1 - 205 63 VAL CA C 64.02 0.2 1 - 207 63 VAL N N 108.88 0.1 1 - 208 64 ARG H H 7.17 0.02 1 - 209 64 ARG C C 176.37 0.2 1 - 210 64 ARG CA C 54.37 0.2 1 - 211 64 ARG CB C 29.15 0.2 1 - 212 64 ARG N N 117.15 0.1 1 - 213 65 GLY H H 7.43 0.02 1 - 214 65 GLY C C 173.03 0.2 1 - 215 65 GLY CA C 44.76 0.2 1 - 216 65 GLY N N 105.99 0.1 1 - 217 66 GLY H H 8.00 0.02 1 - 218 66 GLY C C 175.14 0.2 1 - 219 66 GLY CA C 44.34 0.2 1 - 220 66 GLY N N 104.73 0.1 1 - 221 67 SER H H 8.66 0.02 1 - 222 67 SER C C 176.72 0.2 1 - 223 67 SER CA C 61.09 0.2 1 - 224 67 SER CB C 62.91 0.2 1 - 225 67 SER N N 114.05 0.1 1 - 226 68 GLY H H 8.81 0.02 1 - 227 68 GLY C C 174.96 0.2 1 - 228 68 GLY CA C 46.18 0.2 1 - 229 68 GLY N N 109.59 0.1 1 - 230 69 ASN H H 7.99 0.02 1 - 231 69 ASN C C 174.94 0.2 1 - 232 69 ASN CA C 53.04 0.2 1 - 233 69 ASN CB C 39.06 0.2 1 - 234 69 ASN N N 117.14 0.1 1 - 235 70 LYS H H 7.48 0.02 1 - 236 70 LYS C C 176.83 0.2 1 - 237 70 LYS CA C 61.22 0.2 1 - 238 70 LYS CB C 32.37 0.2 1 - 239 70 LYS N N 120.41 0.1 1 - 240 71 ARG H H 8.19 0.02 1 - 241 71 ARG C C 179.16 0.2 1 - 242 71 ARG CA C 59.39 0.2 1 - 243 71 ARG CB C 28.94 0.2 1 - 244 71 ARG N N 116.31 0.1 1 - 245 72 ALA H H 8.27 0.02 1 - 246 72 ALA C C 180.11 0.2 1 - 247 72 ALA CA C 54.63 0.2 1 - 248 72 ALA CB C 18.50 0.2 1 - 249 72 ALA N N 121.25 0.1 1 - 250 73 LEU H H 8.28 0.02 1 - 251 73 LEU C C 177.55 0.2 1 - 252 73 LEU CA C 58.77 0.2 1 - 253 73 LEU CB C 41.10 0.2 1 - 254 73 LEU N N 120.15 0.1 1 - 255 74 ILE H H 7.38 0.02 1 - 256 74 ILE C C 178.51 0.2 1 - 257 74 ILE CA C 65.31 0.2 1 - 258 74 ILE CB C 37.82 0.2 1 - 259 74 ILE N N 117.76 0.1 1 - 260 75 GLN H H 8.19 0.02 1 - 261 75 GLN C C 176.96 0.2 1 - 262 75 GLN CA C 58.39 0.2 1 - 263 75 GLN CB C 28.06 0.2 1 - 264 75 GLN N N 118.49 0.1 1 - 265 76 CYS H H 8.30 0.02 1 - 266 76 CYS C C 176.73 0.2 1 - 267 76 CYS CA C 62.94 0.2 1 - 268 76 CYS CB C 26.78 0.2 1 - 269 76 CYS N N 119.00 0.1 1 - 270 77 ALA H H 7.67 0.02 1 - 271 77 ALA C C 179.80 0.2 1 - 272 77 ALA CA C 55.58 0.2 1 - 273 77 ALA CB C 18.19 0.2 1 - 274 77 ALA N N 118.46 0.1 1 - 275 78 LYS H H 7.96 0.02 1 - 276 78 LYS C C 179.56 0.2 1 - 277 78 LYS CA C 60.51 0.2 1 - 278 78 LYS CB C 31.73 0.2 1 - 279 78 LYS N N 117.93 0.1 1 - 280 79 ASP H H 8.65 0.02 1 - 281 79 ASP C C 180.28 0.2 1 - 282 79 ASP CA C 57.91 0.2 1 - 283 79 ASP CB C 40.32 0.2 1 - 284 79 ASP N N 122.24 0.1 1 - 285 80 ILE H H 8.84 0.02 1 - 286 80 ILE C C 178.12 0.2 1 - 287 80 ILE CA C 66.52 0.2 1 - 288 80 ILE CB C 37.38 0.2 1 - 289 80 ILE N N 124.06 0.1 1 - 290 81 ALA H H 8.29 0.02 1 - 291 81 ALA C C 179.65 0.2 1 - 292 81 ALA CA C 55.21 0.2 1 - 293 81 ALA CB C 17.29 0.2 1 - 294 81 ALA N N 123.83 0.1 1 - 295 82 LYS H H 8.04 0.02 1 - 296 82 LYS C C 179.39 0.2 1 - 297 82 LYS CA C 59.60 0.2 1 - 298 82 LYS CB C 31.92 0.2 1 - 299 82 LYS N N 119.32 0.1 1 - 300 83 ALA H H 7.67 0.02 1 - 301 83 ALA C C 179.63 0.2 1 - 302 83 ALA CA C 55.12 0.2 1 - 303 83 ALA CB C 17.16 0.2 1 - 304 83 ALA N N 121.46 0.1 1 - 305 84 SER H H 8.64 0.02 1 - 306 84 SER C C 176.47 0.2 1 - 307 84 SER CA C 62.84 0.2 1 - 308 84 SER CB C 62.45 0.2 1 - 309 84 SER N N 115.22 0.1 1 - 310 85 ASP H H 8.11 0.02 1 - 311 85 ASP C C 178.45 0.2 1 - 312 85 ASP CA C 57.52 0.2 1 - 313 85 ASP CB C 40.63 0.2 1 - 314 85 ASP N N 124.72 0.1 1 - 315 86 GLU H H 7.51 0.02 1 - 316 86 GLU C C 178.30 0.2 1 - 317 86 GLU CA C 59.44 0.2 1 - 318 86 GLU CB C 29.07 0.2 1 - 319 86 GLU N N 120.17 0.1 1 - 320 87 VAL H H 7.98 0.02 1 - 321 87 VAL C C 177.09 0.2 1 - 322 87 VAL CA C 67.59 0.2 1 - 323 87 VAL CB C 31.32 0.2 1 - 324 87 VAL N N 116.59 0.1 1 - 325 88 THR H H 8.08 0.02 1 - 326 88 THR C C 175.78 0.2 1 - 327 88 THR CA C 67.76 0.2 1 - 328 88 THR CB C 68.65 0.2 1 - 329 88 THR N N 113.28 0.1 1 - 330 89 ARG H H 8.07 0.02 1 - 331 89 ARG C C 179.68 0.2 1 - 332 89 ARG CA C 59.99 0.2 1 - 333 89 ARG CB C 29.88 0.2 1 - 334 89 ARG N N 120.12 0.1 1 - 335 90 LEU H H 7.93 0.02 1 - 336 90 LEU C C 179.10 0.2 1 - 337 90 LEU CA C 57.60 0.2 1 - 338 90 LEU CB C 42.37 0.2 1 - 339 90 LEU N N 117.92 0.1 1 - 340 91 ALA H H 8.71 0.02 1 - 341 91 ALA C C 179.37 0.2 1 - 342 91 ALA CA C 55.61 0.2 1 - 343 91 ALA CB C 18.71 0.2 1 - 344 91 ALA N N 121.14 0.1 1 - 345 92 LYS H H 8.16 0.02 1 - 346 92 LYS C C 179.26 0.2 1 - 347 92 LYS CA C 60.38 0.2 1 - 348 92 LYS CB C 31.89 0.2 1 - 349 92 LYS N N 116.63 0.1 1 - 350 93 GLU H H 7.35 0.02 1 - 351 93 GLU C C 179.32 0.2 1 - 352 93 GLU CA C 59.01 0.2 1 - 353 93 GLU CB C 28.57 0.2 1 - 354 93 GLU N N 118.76 0.1 1 - 355 94 VAL H H 7.95 0.02 1 - 356 94 VAL C C 178.70 0.2 1 - 357 94 VAL CA C 66.25 0.2 1 - 358 94 VAL CB C 31.11 0.2 1 - 359 94 VAL N N 119.12 0.1 1 - 360 95 ALA H H 8.32 0.02 1 - 361 95 ALA C C 179.27 0.2 1 - 362 95 ALA CA C 55.85 0.2 1 - 363 95 ALA CB C 17.65 0.2 1 - 364 95 ALA N N 120.24 0.1 1 - 365 96 LYS H H 7.58 0.02 1 - 366 96 LYS C C 178.13 0.2 1 - 367 96 LYS CA C 59.11 0.2 1 - 368 96 LYS CB C 32.23 0.2 1 - 369 96 LYS N N 113.71 0.1 1 - 370 97 GLN H H 7.29 0.02 1 - 371 97 GLN C C 174.81 0.2 1 - 372 97 GLN CA C 55.08 0.2 1 - 373 97 GLN CB C 29.23 0.2 1 - 374 97 GLN N N 113.84 0.1 1 - 375 98 CYS H H 7.53 0.02 1 - 376 98 CYS C C 175.96 0.2 1 - 377 98 CYS CA C 59.13 0.2 1 - 378 98 CYS CB C 27.94 0.2 1 - 379 98 CYS N N 119.38 0.1 1 - 380 99 THR H H 8.75 0.02 1 - 381 99 THR C C 173.89 0.2 1 - 382 99 THR CA C 63.10 0.2 1 - 383 99 THR CB C 69.06 0.2 1 - 384 99 THR N N 119.17 0.1 1 - 385 100 ASP H H 7.65 0.02 1 - 386 100 ASP C C 175.40 0.2 1 - 387 100 ASP CA C 53.63 0.2 1 - 388 100 ASP CB C 43.59 0.2 1 - 389 100 ASP N N 123.62 0.1 1 - 390 101 LYS H H 8.78 0.02 1 - 391 101 LYS C C 178.26 0.2 1 - 392 101 LYS CA C 60.07 0.2 1 - 393 101 LYS CB C 32.27 0.2 1 - 394 101 LYS N N 126.70 0.1 1 - 395 102 ARG H H 8.11 0.02 1 - 396 102 ARG C C 178.30 0.2 1 - 397 102 ARG CA C 59.52 0.2 1 - 398 102 ARG CB C 29.74 0.2 1 - 399 102 ARG N N 121.00 0.1 1 - 400 103 ILE H H 7.89 0.02 1 - 401 103 ILE C C 178.07 0.2 1 - 402 103 ILE CA C 64.77 0.2 1 - 403 103 ILE CB C 37.72 0.2 1 - 404 103 ILE N N 119.56 0.1 1 - 405 104 ARG H H 8.34 0.02 1 - 406 104 ARG C C 177.36 0.2 1 - 407 104 ARG CA C 60.62 0.2 1 - 408 104 ARG CB C 30.65 0.2 1 - 409 104 ARG N N 118.37 0.1 1 - 410 105 THR H H 7.89 0.02 1 - 411 105 THR C C 176.32 0.2 1 - 412 105 THR CA C 66.88 0.2 1 - 413 105 THR CB C 68.91 0.2 1 - 414 105 THR N N 112.65 0.1 1 - 415 106 ASN H H 8.00 0.02 1 - 416 106 ASN C C 177.80 0.2 1 - 417 106 ASN CA C 56.30 0.2 1 - 418 106 ASN CB C 37.75 0.2 1 - 419 106 ASN N N 120.71 0.1 1 - 420 107 LEU H H 8.47 0.02 1 - 421 107 LEU C C 177.77 0.2 1 - 422 107 LEU CA C 57.81 0.2 1 - 423 107 LEU CB C 41.50 0.2 1 - 424 107 LEU N N 119.95 0.1 1 - 425 108 LEU H H 8.21 0.02 1 - 426 108 LEU C C 179.30 0.2 1 - 427 108 LEU CA C 58.23 0.2 1 - 428 108 LEU CB C 40.77 0.2 1 - 429 108 LEU N N 117.75 0.1 1 - 430 109 GLN H H 8.03 0.02 1 - 431 109 GLN C C 179.21 0.2 1 - 432 109 GLN CA C 59.18 0.2 1 - 433 109 GLN CB C 28.26 0.2 1 - 434 109 GLN N N 116.38 0.1 1 - 435 110 VAL H H 7.72 0.02 1 - 436 110 VAL C C 178.14 0.2 1 - 437 110 VAL CA C 65.22 0.2 1 - 438 110 VAL CB C 31.47 0.2 1 - 440 111 CYS H H 8.14 0.02 1 - 441 111 CYS C C 176.81 0.2 1 - 442 111 CYS CA C 61.90 0.2 1 - 443 111 CYS CB C 27.34 0.2 1 - 444 111 CYS N N 116.66 0.1 1 - 445 112 GLU H H 7.78 0.02 1 - 446 112 GLU C C 177.97 0.2 1 - 447 112 GLU CA C 58.48 0.2 1 - 448 112 GLU CB C 29.22 0.2 1 - 449 112 GLU N N 118.42 0.1 1 - 450 113 ARG H H 7.40 0.02 1 - 451 113 ARG C C 177.93 0.2 1 - 452 113 ARG CA C 57.64 0.2 1 - 454 113 ARG N N 115.51 0.1 1 - 455 114 ILE H H 7.56 0.02 1 - 457 114 ILE CA C 68.33 0.2 1 - 458 114 ILE CB C 35.05 0.2 1 - 459 114 ILE N N 117.70 0.1 1 - 463 116 THR H H 7.11 0.02 1 - 464 116 THR C C 176.39 0.2 1 - 465 116 THR CA C 66.27 0.2 1 - 466 116 THR CB C 68.70 0.2 1 - 468 117 ILE H H 7.89 0.02 1 - 469 117 ILE C C 179.28 0.2 1 - 470 117 ILE CA C 65.28 0.2 1 - 471 117 ILE CB C 37.95 0.2 1 - 472 117 ILE N N 121.52 0.1 1 - 473 118 SER H H 8.87 0.02 1 - 474 118 SER C C 176.91 0.2 1 - 475 118 SER CA C 62.42 0.2 1 - 476 118 SER N N 115.22 0.1 1 - 477 119 THR H H 8.16 0.02 1 - 478 119 THR CA C 67.59 0.2 1 - 479 119 THR CB C 68.21 0.2 1 - 480 119 THR N N 119.76 0.1 1 - 484 122 LYS H H 7.88 0.02 1 - 489 123 ILE H H 7.87 0.02 1 - 490 123 ILE C C 179.05 0.2 1 - 491 123 ILE CA C 65.36 0.2 1 - 492 123 ILE CB C 38.24 0.2 1 - 494 124 LEU H H 8.83 0.02 1 - 495 124 LEU C C 180.06 0.2 1 - 496 124 LEU CA C 57.33 0.2 1 - 497 124 LEU CB C 41.77 0.2 1 - 498 124 LEU N N 118.75 0.1 1 - 499 125 SER H H 8.63 0.02 1 - 500 125 SER CA C 63.50 0.2 1 - 501 125 SER CB C 62.65 0.2 1 - 502 125 SER N N 116.76 0.1 1 - 503 128 LYS C C 177.91 0.2 1 - 504 128 LYS CA C 57.72 0.2 1 - 506 129 ALA H H 8.44 0.02 1 - 507 129 ALA C C 179.25 0.2 1 - 508 129 ALA CA C 55.22 0.2 1 - 509 129 ALA CB C 18.62 0.2 1 - 510 129 ALA N N 119.25 0.1 1 - 511 130 THR H H 7.66 0.02 1 - 512 130 THR C C 175.33 0.2 1 - 513 130 THR CA C 64.88 0.2 1 - 514 130 THR CB C 69.61 0.2 1 - 515 130 THR N N 108.12 0.1 1 - 516 131 MET H H 7.63 0.02 1 - 517 131 MET C C 176.94 0.2 1 - 518 131 MET CA C 57.11 0.2 1 - 519 131 MET CB C 33.28 0.2 1 - 520 131 MET N N 118.49 0.1 1 - 521 132 LEU H H 7.28 0.02 1 - 522 132 LEU C C 178.27 0.2 1 - 523 132 LEU CA C 56.54 0.2 1 - 524 132 LEU CB C 41.30 0.2 1 - 525 132 LEU N N 119.19 0.1 1 - 526 133 GLY H H 8.60 0.02 1 - 527 133 GLY C C 174.17 0.2 1 - 528 133 GLY CA C 45.66 0.2 1 - 529 133 GLY N N 107.93 0.1 1 - 530 134 ARG H H 7.67 0.02 1 - 531 134 ARG C C 176.84 0.2 1 - 532 134 ARG CA C 56.09 0.2 1 - 533 134 ARG CB C 30.46 0.2 1 - 534 134 ARG N N 119.41 0.1 1 - 535 135 THR H H 8.29 0.02 1 - 536 135 THR C C 174.59 0.2 1 - 537 135 THR CA C 62.14 0.2 1 - 538 135 THR CB C 69.59 0.2 1 - 539 135 THR N N 112.94 0.1 1 - 540 136 ASN H H 8.31 0.02 1 - 541 136 ASN C C 174.77 0.2 1 - 542 136 ASN CA C 53.43 0.2 1 - 543 136 ASN CB C 37.82 0.2 1 - 544 136 ASN N N 118.43 0.1 1 - 545 137 ILE H H 7.57 0.02 1 - 546 137 ILE C C 175.82 0.2 1 - 547 137 ILE CA C 60.21 0.2 1 - 548 137 ILE CB C 38.61 0.2 1 - 549 137 ILE N N 118.79 0.1 1 - 550 138 SER H H 8.49 0.02 1 - 551 138 SER C C 174.78 0.2 1 - 552 138 SER CA C 58.11 0.2 1 - 553 138 SER CB C 64.07 0.2 1 - 554 138 SER N N 120.40 0.1 1 - 555 139 ASP H H 8.57 0.02 1 - 557 139 ASP CA C 56.49 0.2 1 - 558 139 ASP CB C 40.62 0.2 1 - 559 139 ASP N N 123.31 0.1 1 - 560 140 GLU H H 8.65 0.02 1 - 565 141 GLU H H 7.89 0.02 1 - 570 142 SER H H 8.03 0.02 1 - 575 143 GLU H H 8.52 0.02 1 - 576 143 GLU C C 179.33 0.2 1 - 577 143 GLU CA C 59.05 0.2 1 - 578 143 GLU CB C 28.84 0.2 1 - 580 144 GLN H H 8.14 0.02 1 - 581 144 GLN CA C 58.64 0.2 1 - 582 144 GLN CB C 28.03 0.2 1 - 583 144 GLN N N 118.35 0.1 1 - 584 148 MET C C 179.40 0.2 1 - 585 148 MET CA C 59.25 0.2 1 - 586 148 MET CB C 33.81 0.2 1 - 587 149 LEU H H 7.74 0.02 1 - 588 149 LEU C C 177.83 0.2 1 - 589 149 LEU CA C 59.13 0.2 1 - 590 149 LEU CB C 41.87 0.2 1 - 591 149 LEU N N 122.05 0.1 1 - 592 150 VAL H H 8.80 0.02 1 - 593 150 VAL C C 178.09 0.2 1 - 594 150 VAL CA C 67.12 0.2 1 - 595 150 VAL CB C 31.27 0.2 1 - 596 150 VAL N N 119.57 0.1 1 - 597 151 HIS H H 8.25 0.02 1 - 598 151 HIS C C 177.82 0.2 1 - 599 151 HIS CA C 58.53 0.2 1 - 600 151 HIS CB C 28.50 0.2 1 - 601 151 HIS N N 115.97 0.1 1 - 602 152 ASN H H 7.77 0.02 1 - 603 152 ASN C C 176.52 0.2 1 - 604 152 ASN CA C 57.79 0.2 1 - 605 152 ASN CB C 40.22 0.2 1 - 606 152 ASN N N 117.64 0.1 1 - 607 153 ALA H H 8.83 0.02 1 - 608 153 ALA C C 179.87 0.2 1 - 609 153 ALA CA C 56.18 0.2 1 - 610 153 ALA CB C 18.86 0.2 1 - 611 153 ALA N N 122.13 0.1 1 - 612 154 GLN H H 8.66 0.02 1 - 613 154 GLN C C 178.82 0.2 1 - 614 154 GLN CA C 59.75 0.2 1 - 616 154 GLN N N 115.49 0.1 1 - 617 155 ASN H H 7.97 0.02 1 - 618 155 ASN C C 178.61 0.2 1 - 619 155 ASN CA C 55.79 0.2 1 - 620 155 ASN CB C 37.84 0.2 1 - 621 155 ASN N N 117.84 0.1 1 - 622 156 LEU H H 8.89 0.02 1 - 623 156 LEU C C 178.13 0.2 1 - 624 156 LEU CA C 58.53 0.2 1 - 625 156 LEU CB C 40.81 0.2 1 - 626 156 LEU N N 122.71 0.1 1 - 627 157 MET H H 8.27 0.02 1 - 628 157 MET C C 178.35 0.2 1 - 629 157 MET CA C 58.88 0.2 1 - 630 157 MET CB C 34.36 0.2 1 - 632 158 GLN H H 8.20 0.02 1 - 633 158 GLN C C 178.71 0.2 1 - 634 158 GLN CA C 59.13 0.2 1 - 635 158 GLN CB C 27.75 0.2 1 - 636 158 GLN N N 117.60 0.1 1 - 637 159 SER H H 8.26 0.02 1 - 638 159 SER C C 177.32 0.2 1 - 639 159 SER CA C 63.01 0.2 1 - 640 159 SER N N 115.07 0.1 1 - 641 160 VAL H H 8.52 0.02 1 - 642 160 VAL C C 176.86 0.2 1 - 643 160 VAL CA C 67.49 0.2 1 - 644 160 VAL CB C 30.71 0.2 1 - 645 160 VAL N N 123.87 0.1 1 - 646 161 LYS H H 8.40 0.02 1 - 647 161 LYS C C 178.07 0.2 1 - 648 161 LYS CA C 61.31 0.2 1 - 649 161 LYS CB C 31.73 0.2 1 - 650 161 LYS N N 121.99 0.1 1 - 651 162 GLU C C 178.46 0.2 1 - 652 162 GLU CA C 59.14 0.2 1 - 653 162 GLU CB C 29.04 0.2 1 - 654 163 THR H H 7.86 0.02 1 - 655 163 THR C C 175.79 0.2 1 - 656 163 THR CA C 68.42 0.2 1 - 657 163 THR CB C 67.40 0.2 1 - 658 163 THR N N 116.93 0.1 1 - 659 164 VAL H H 8.23 0.02 1 - 660 164 VAL C C 176.67 0.2 1 - 661 164 VAL CA C 67.96 0.2 1 - 662 164 VAL CB C 30.99 0.2 1 - 663 164 VAL N N 120.38 0.1 1 - 664 165 ARG H H 7.48 0.02 1 - 665 165 ARG C C 180.18 0.2 1 - 666 165 ARG CA C 59.44 0.2 1 - 667 165 ARG CB C 29.93 0.2 1 - 668 165 ARG N N 115.87 0.1 1 - 669 166 GLU H H 8.53 0.02 1 - 670 166 GLU C C 178.17 0.2 1 - 671 166 GLU CA C 58.00 0.2 1 - 672 166 GLU CB C 28.83 0.2 1 - 673 166 GLU N N 118.11 0.1 1 - 674 167 ALA H H 8.88 0.02 1 - 675 167 ALA C C 179.30 0.2 1 - 676 167 ALA CA C 55.00 0.2 1 - 677 167 ALA CB C 16.75 0.2 1 - 678 167 ALA N N 121.13 0.1 1 - 679 168 GLU H H 7.31 0.02 1 - 680 168 GLU C C 178.72 0.2 1 - 681 168 GLU CA C 59.63 0.2 1 - 682 168 GLU CB C 26.02 0.2 1 - 683 168 GLU N N 121.31 0.1 1 - 684 169 ALA H H 7.11 0.02 1 - 685 169 ALA C C 180.18 0.2 1 - 686 169 ALA CA C 54.85 0.2 1 - 687 169 ALA CB C 17.47 0.2 1 - 688 169 ALA N N 121.33 0.1 1 - 689 170 ALA H H 8.16 0.02 1 - 690 170 ALA C C 179.10 0.2 1 - 691 170 ALA CA C 53.89 0.2 1 - 692 170 ALA CB C 19.37 0.2 1 - 693 170 ALA N N 117.24 0.1 1 - 694 171 SER H H 7.37 0.02 1 - 695 171 SER C C 174.95 0.2 1 - 696 171 SER CA C 61.43 0.2 1 - 697 171 SER CB C 63.42 0.2 1 - 698 171 SER N N 111.50 0.1 1 - 699 172 ILE H H 7.00 0.02 1 - 700 172 ILE C C 176.80 0.2 1 - 701 172 ILE CA C 62.52 0.2 1 - 702 172 ILE CB C 37.59 0.2 1 - 703 172 ILE N N 117.99 0.1 1 - 704 173 LYS H H 7.58 0.02 1 - 705 173 LYS C C 175.24 0.2 1 - 706 173 LYS CA C 54.46 0.2 1 - 707 173 LYS CB C 31.78 0.2 1 - 708 173 LYS N N 120.38 0.1 1 - 709 174 ILE H H 7.28 0.02 1 - 710 174 ILE C C 176.73 0.2 1 - 711 174 ILE CA C 60.64 0.2 1 - 713 174 ILE N N 118.80 0.1 1 - 714 175 ARG H H 8.42 0.02 1 - 715 175 ARG C C 177.14 0.2 1 - 716 175 ARG CA C 56.65 0.2 1 - 717 175 ARG CB C 30.89 0.2 1 - 718 175 ARG N N 124.45 0.1 1 - 719 176 THR H H 8.24 0.02 1 - 720 176 THR C C 174.64 0.2 1 - 721 176 THR CA C 63.33 0.2 1 - 722 176 THR CB C 69.23 0.2 1 - 723 176 THR N N 114.01 0.1 1 - 724 177 ASP H H 8.31 0.02 1 - 725 177 ASP C C 175.93 0.2 1 - 726 177 ASP CA C 53.83 0.2 1 - 727 177 ASP CB C 40.01 0.2 1 - 728 177 ASP N N 119.71 0.1 1 - 729 178 ALA H H 7.58 0.02 1 - 730 178 ALA C C 178.24 0.2 1 - 731 178 ALA CA C 53.12 0.2 1 - 732 178 ALA CB C 19.30 0.2 1 - 733 178 ALA N N 121.29 0.1 1 - 734 179 GLY H H 8.17 0.02 1 - 735 179 GLY C C 173.45 0.2 1 - 736 179 GLY CA C 45.51 0.2 1 - 738 180 PHE H H 7.60 0.02 1 - 739 180 PHE C C 174.61 0.2 1 - 740 180 PHE CA C 57.91 0.2 1 - 741 180 PHE CB C 40.15 0.2 1 - 742 180 PHE N N 119.45 0.1 1 - 743 181 THR H H 7.74 0.02 1 - 744 181 THR C C 172.83 0.2 1 - 745 181 THR CA C 60.87 0.2 1 - 746 181 THR CB C 70.96 0.2 1 - 747 181 THR N N 116.94 0.1 1 - 748 182 LEU H H 7.86 0.02 1 - 749 182 LEU C C 175.13 0.2 1 - 750 182 LEU CA C 54.31 0.2 1 - 751 182 LEU CB C 43.49 0.2 1 - 752 182 LEU N N 121.77 0.1 1 - 753 183 ARG H H 7.28 0.02 1 - 754 183 ARG C C 176.00 0.2 1 - 755 183 ARG CA C 55.13 0.2 1 - 756 183 ARG CB C 31.23 0.2 1 - 757 183 ARG N N 120.13 0.1 1 - 758 184 TRP C C 174.88 0.2 1 - 761 185 VAL H H 8.47 0.02 1 - 762 185 VAL C C 176.18 0.2 1 - 763 185 VAL CA C 56.74 0.2 1 - 764 185 VAL CB C 30.08 0.2 1 - 765 185 VAL N N 121.69 0.1 1 - 766 186 ARG H H 8.36 0.02 1 - 767 186 ARG C C 176.23 0.2 1 - 768 186 ARG CA C 56.59 0.2 1 - 769 186 ARG CB C 30.09 0.2 1 - 770 186 ARG N N 121.44 0.1 1 - 771 187 LYS H H 8.29 0.02 1 - 772 187 LYS C C 176.35 0.2 1 - 773 187 LYS CA C 56.34 0.2 1 - 774 187 LYS CB C 32.54 0.2 1 - 775 187 LYS N N 121.34 0.1 1 - 776 188 THR H H 7.96 0.02 1 - 782 190 TRP H H 10.04 0.02 1 - 787 191 TYR H H 7.39 0.02 1 - 792 192 GLN H H 7.46 0.02 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr15680.str.corr b/train_model/shifts/bmr15680.str.corr deleted file mode 100644 index 15d120f..0000000 --- a/train_model/shifts/bmr15680.str.corr +++ /dev/null @@ -1,1566 +0,0 @@ -data_15680 - -#Corrected using PDB structure: 2GP0A -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -#183 V CA 56.36 65.64 -#184 W CA 53.71 60.53 -#205 V CA 55.31 60.43 -#224 D CA 59.86 53.43 -#234 R CA 59.84 54.60 -#235 Q CA 60.78 54.58 -#251 L CA 62.55 53.46 -#289 V CA 54.62 61.35 -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -#183 V CB 39.08 31.64 -#198 R CB 40.67 30.14 -#199 E CB 41.48 29.05 -#204 C CB 44.87 28.31 -#206 H CB 35.72 28.00 -#208 W CB 25.47 30.76 -#226 K CB 29.78 35.29 -#250 I CB 32.27 39.83 -#257 D CB 35.68 41.43 -#287 I CB 32.18 38.50 -#291 C CB 26.71 32.43 -#292 S CB 69.91 62.32 -# -#After reference correction, the following residues still -#have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -#100 E C 173.27 178.46 -#181 E C 172.92 179.11 -#183 V C 169.45 177.65 -#333 M C 178.24 172.17 -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -#182 M N 128.67 118.35 -#251 L N 120.39 130.82 -#252 F N 118.54 131.28 -#334 I N 115.58 132.17 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -#184 W H 6.23 8.26 -#208 W H 8.79 6.33 -#226 K H 6.75 9.32 -#254 A H 5.60 8.73 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A 0.14 0.73 1.53 0.06 0.15 -# -#bmr15680.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr15680.str file): -#HA CA CB CO N HN -#N/A +0.44 +0.44 +1.53 +0.06 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A +/-0.12 +/-0.13 +/-0.14 +/-0.29 +/-0.05 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A 0.926 0.982 0.675 0.766 0.508 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A 0.939 0.966 1.070 2.261 0.354 -# -#*Note: CA and CB offsets differences were greater than 0.5ppm, -# Please check for possible misassignment or deuterate effects - - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Sequence-specific 1H, 13C and 15N backbone resonance assignments of the 34kDa catalytic domain of human PTPN7 -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Jeeves Mark . . - 2 McClelland Darren M. . - 3 Barr Alastair J. . - 4 Overduin Michael . . - - stop_ - - _BMRB_accession_number 15680 - _BMRB_flat_file_name bmr15680.str - _Entry_type new - _Submission_date 2008-03-13 - _Accession_date 2008-03-13 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details 'Sequence-specific 1H, 13C and 15N backbone resonance assignments of the 34kDa catalytic domain of human PTPN7' - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '13C chemical shifts' 763 - '1H chemical shifts' 248 - '15N chemical shifts' 245 - - stop_ - -save_ - - -save_Citation_1 - _Saveframe_category entry_citation - - _Citation_title 'Sequence-specific 1H, 13C and 15N backbone resonance assignments of the 34kDa catalytic domain of human PTPN7.' - _Citation_status published - _Citation_type journal - _PubMed_ID ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Jeeves Mark . . - 2 McClelland Darren M. . - 3 Barr Alastair J. . - 4 Overduin Michael . . - - stop_ - - _Journal_abbreviation 'Biomol. NMR Assignments' - _Journal_volume . - _Journal_issue . - _Page_first . - _Page_last . - _Year . - - loop_ - _Keyword - - PTPN7 - phosphatase - 'backbone resonance assignments' - MAPK - - stop_ - -save_ - - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name 'Phosphatase domain of PTPN7' - _Enzyme_commission_number 3.1.3.48 - - loop_ - _Mol_system_component_name - _Mol_label - - 'Phosphatase domain of PTPN7' $PTPN7 - - stop_ - - _System_molecular_weight 33737.3 - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - -save_ - - -save_PTPN7 - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common PTPN7 - _Molecular_mass 33737.3 - _Mol_thiol_state 'all free' - - loop_ - _Biological_function - - 'Protein tyrosine phosphatase' - - stop_ - - _Residue_count 296 - _Mol_residue_sequence -; -SMNTPREVTLHFLRTAGHPL -TRWALQRQPPSPKQLEEEFL -KIPSNFVSPEDLDIPGHASK -DRYKTILPNPQSRVCLGRAQ -SQEDGDYINANYIRGYDGKE -KVYIATQGPMPNTVSDFWEM -VWQEEVSLIVMLTQLREGKE -KCVHYWPTEEETYGPFQIRI -QDMKECPEYTVRQLTIQYQE -ERRSVKHILFSAWPDHQTPE -SAGPLLRLVAEVEESPETAA -HPGPIVVHCSAGIGRTGCFI -ATRIGCQQLKARGEVDILGI -VCQLRLDRGGMIQTAEQYQF -LHHTLALYAGQLPEEP -; - - loop_ - _Residue_seq_code - _Residue_author_seq_code - _Residue_label - - 1 -2 SER 2 -1 MET 3 65 ASN 4 66 THR 5 67 PRO - 6 68 ARG 7 69 GLU 8 70 VAL 9 71 THR 10 72 LEU - 11 73 HIS 12 74 PHE 13 75 LEU 14 76 ARG 15 77 THR - 16 78 ALA 17 79 GLY 18 80 HIS 19 81 PRO 20 82 LEU - 21 83 THR 22 84 ARG 23 85 TRP 24 86 ALA 25 87 LEU - 26 88 GLN 27 89 ARG 28 90 GLN 29 91 PRO 30 92 PRO - 31 93 SER 32 94 PRO 33 95 LYS 34 96 GLN 35 97 LEU - 36 98 GLU 37 99 GLU 38 100 GLU 39 101 PHE 40 102 LEU - 41 103 LYS 42 104 ILE 43 105 PRO 44 106 SER 45 107 ASN - 46 108 PHE 47 109 VAL 48 110 SER 49 111 PRO 50 112 GLU - 51 113 ASP 52 114 LEU 53 115 ASP 54 116 ILE 55 117 PRO - 56 118 GLY 57 119 HIS 58 120 ALA 59 121 SER 60 122 LYS - 61 123 ASP 62 124 ARG 63 125 TYR 64 126 LYS 65 127 THR - 66 128 ILE 67 129 LEU 68 130 PRO 69 131 ASN 70 132 PRO - 71 133 GLN 72 134 SER 73 135 ARG 74 136 VAL 75 137 CYS - 76 138 LEU 77 139 GLY 78 140 ARG 79 141 ALA 80 142 GLN - 81 143 SER 82 144 GLN 83 145 GLU 84 146 ASP 85 147 GLY - 86 148 ASP 87 149 TYR 88 150 ILE 89 151 ASN 90 152 ALA - 91 153 ASN 92 154 TYR 93 155 ILE 94 156 ARG 95 157 GLY - 96 158 TYR 97 159 ASP 98 160 GLY 99 161 LYS 100 162 GLU - 101 163 LYS 102 164 VAL 103 165 TYR 104 166 ILE 105 167 ALA - 106 168 THR 107 169 GLN 108 170 GLY 109 171 PRO 110 172 MET - 111 173 PRO 112 174 ASN 113 175 THR 114 176 VAL 115 177 SER - 116 178 ASP 117 179 PHE 118 180 TRP 119 181 GLU 120 182 MET - 121 183 VAL 122 184 TRP 123 185 GLN 124 186 GLU 125 187 GLU - 126 188 VAL 127 189 SER 128 190 LEU 129 191 ILE 130 192 VAL - 131 193 MET 132 194 LEU 133 195 THR 134 196 GLN 135 197 LEU - 136 198 ARG 137 199 GLU 138 200 GLY 139 201 LYS 140 202 GLU - 141 203 LYS 142 204 CYS 143 205 VAL 144 206 HIS 145 207 TYR - 146 208 TRP 147 209 PRO 148 210 THR 149 211 GLU 150 212 GLU - 151 213 GLU 152 214 THR 153 215 TYR 154 216 GLY 155 217 PRO - 156 218 PHE 157 219 GLN 158 220 ILE 159 221 ARG 160 222 ILE - 161 223 GLN 162 224 ASP 163 225 MET 164 226 LYS 165 227 GLU - 166 228 CYS 167 229 PRO 168 230 GLU 169 231 TYR 170 232 THR - 171 233 VAL 172 234 ARG 173 235 GLN 174 236 LEU 175 237 THR - 176 238 ILE 177 239 GLN 178 240 TYR 179 241 GLN 180 242 GLU - 181 243 GLU 182 244 ARG 183 245 ARG 184 246 SER 185 247 VAL - 186 248 LYS 187 249 HIS 188 250 ILE 189 251 LEU 190 252 PHE - 191 253 SER 192 254 ALA 193 255 TRP 194 256 PRO 195 257 ASP - 196 258 HIS 197 259 GLN 198 260 THR 199 261 PRO 200 262 GLU - 201 263 SER 202 264 ALA 203 265 GLY 204 266 PRO 205 267 LEU - 206 268 LEU 207 269 ARG 208 270 LEU 209 271 VAL 210 272 ALA - 211 273 GLU 212 274 VAL 213 275 GLU 214 276 GLU 215 277 SER - 216 278 PRO 217 279 GLU 218 280 THR 219 281 ALA 220 282 ALA - 221 283 HIS 222 284 PRO 223 285 GLY 224 286 PRO 225 287 ILE - 226 288 VAL 227 289 VAL 228 290 HIS 229 291 CYS 230 292 SER - 231 293 ALA 232 294 GLY 233 295 ILE 234 296 GLY 235 297 ARG - 236 298 THR 237 299 GLY 238 300 CYS 239 301 PHE 240 302 ILE - 241 303 ALA 242 304 THR 243 305 ARG 244 306 ILE 245 307 GLY - 246 308 CYS 247 309 GLN 248 310 GLN 249 311 LEU 250 312 LYS - 251 313 ALA 252 314 ARG 253 315 GLY 254 316 GLU 255 317 VAL - 256 318 ASP 257 319 ILE 258 320 LEU 259 321 GLY 260 322 ILE - 261 323 VAL 262 324 CYS 263 325 GLN 264 326 LEU 265 327 ARG - 266 328 LEU 267 329 ASP 268 330 ARG 269 331 GLY 270 332 GLY - 271 333 MET 272 334 ILE 273 335 GLN 274 336 THR 275 337 ALA - 276 338 GLU 277 339 GLN 278 340 TYR 279 341 GLN 280 342 PHE - 281 343 LEU 282 344 HIS 283 345 HIS 284 346 THR 285 347 LEU - 286 348 ALA 287 349 LEU 288 350 TYR 289 351 ALA 290 352 GLY - 291 353 GLN 292 354 LEU 293 355 PRO 294 356 GLU 295 357 GLU - 296 358 PRO - - stop_ - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - GB NM_002832 PTPN7/HePTP . . . . . - - stop_ - -save_ - - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $PTPN7 Human 9606 Eukaryota Metazoa Homo sapiens - - stop_ - -save_ - - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Variant - _Vector_name - - $PTPN7 'recombinant technology' . Escherichia coli K12 BL21(DE3) pNIC28-Bsa4 - - stop_ - -save_ - - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $PTPN7 80 mM 'natural abundance' - HEPES 50 mM 'natural abundance' - TCEP 0.5 mM 'natural abundance' - PTPN7 1 mM '[U-100% 13C; U-100% 15N; 100% 2H]' - - stop_ - -save_ - - -save_sample_2 - _Saveframe_category sample - - _Sample_type solution - _Details '50% deuterated sample' - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $PTPN7 1 mM '[U-100% 13C; U-100% 15N; 50% 2H]' - 'sodium chloride' 80 mM 'natural abundance' - HEPES 50 mM 'natural abundance' - TCEP 0.5 mM 'natural abundance' - - stop_ - -save_ - - -save_NMRPipe - _Saveframe_category software - - _Name NMRPipe - - loop_ - _Vendor - _Address - _Electronic_address - - 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . - - stop_ - - loop_ - _Task - - processing - - stop_ - -save_ - - -save_SPARKY - _Saveframe_category software - - _Name SPARKY - - loop_ - _Vendor - _Address - _Electronic_address - - Goddard . . - - stop_ - - loop_ - _Task - - 'data analysis' - - stop_ - -save_ - - -save_VNMR - _Saveframe_category software - - _Name VNMR - - loop_ - _Vendor - _Address - _Electronic_address - - Varian . . - - stop_ - - loop_ - _Task - - collection - - stop_ - -save_ - - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model INOVA - _Field_strength 900 - _Details 'Fitted with cryogenic probe' - -save_ - - -save_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model INOVA - _Field_strength 900 - -save_ - - -save_2D_1H-15N_HSQC_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCO_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCO' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCA_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCA' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCACB_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCACB' - _Sample_label $sample_1 - -save_ - - -save_3D_HN(CO)CA_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HN(CO)CA' - _Sample_label $sample_1 - -save_ - - -save_3D_HN(COCA)CB_6 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HN(COCA)CB' - _Sample_label $sample_1 - -save_ - - -save_3D_HBHA(CO)NH_7 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HBHA(CO)NH' - _Sample_label $sample_2 - -save_ - - -save_3D_1H-15N_NOESY_8 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 1H-15N NOESY' - _Sample_label $sample_2 - -save_ - - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 298 0.2 K - pH 7.2 0.1 pH - pressure 1 . atm - - stop_ - -save_ - - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0 external direct ? 'separate tube (no insert) similar to the experimental sample tube' ? 1.0 - DSS C 13 'methyl protons' ppm 0 external indirect ? 'separate tube (no insert) similar to the experimental sample tube' ? 0.251449530 - DSS N 15 'methyl protons' ppm 0 external indirect ? 'separate tube (no insert) similar to the experimental sample tube' ? 0.101329118 - - stop_ - -save_ - - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Software_label - - $SPARKY - - stop_ - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name 'Phosphatase domain of PTPN7' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 2 65 ASN CA C 53.70 0.08 1 - 3 65 ASN CB C 39.17 0.08 1 - 4 66 THR H H 8.04 0.005 1 - 5 66 THR CA C 60.58 0.08 1 - 6 66 THR CB C 69.51 0.08 1 - 9 67 PRO CA C 64.63 0.08 1 - 10 67 PRO CB C 31.65 0.08 1 - 11 68 ARG H H 8.37 0.005 1 - 12 68 ARG C C 177.90 0.04 1 - 13 68 ARG CA C 58.81 0.08 1 - 14 68 ARG CB C 29.55 0.08 1 - 16 69 GLU H H 8.27 0.005 1 - 17 69 GLU C C 179.30 0.04 1 - 18 69 GLU CA C 59.49 0.08 1 - 19 69 GLU CB C 29.07 0.08 1 - 20 69 GLU N N 118.49 0.05 1 - 21 70 VAL H H 7.75 0.005 1 - 22 70 VAL C C 178.87 0.04 1 - 23 70 VAL CA C 66.15 0.08 1 - 24 70 VAL CB C 31.49 0.08 1 - 25 70 VAL N N 120.97 0.05 1 - 26 71 THR H H 7.84 0.005 1 - 27 71 THR C C 176.01 0.04 1 - 28 71 THR CA C 66.22 0.08 1 - 29 71 THR CB C 68.67 0.08 1 - 30 71 THR N N 117.77 0.05 1 - 31 72 LEU H H 8.10 0.005 1 - 32 72 LEU C C 178.48 0.04 1 - 33 72 LEU CA C 58.15 0.08 1 - 34 72 LEU CB C 40.95 0.08 1 - 35 72 LEU N N 120.75 0.05 1 - 36 73 HIS H H 7.97 0.005 1 - 37 73 HIS C C 178.53 0.04 1 - 38 73 HIS CA C 60.56 0.08 1 - 39 73 HIS CB C 30.58 0.08 1 - 40 73 HIS N N 118.00 0.05 1 - 41 74 PHE H H 7.97 0.005 1 - 42 74 PHE C C 177.38 0.04 1 - 43 74 PHE CA C 62.16 0.08 1 - 44 74 PHE CB C 38.92 0.08 1 - 45 74 PHE N N 121.23 0.05 1 - 46 75 LEU H H 8.07 0.005 1 - 47 75 LEU C C 178.37 0.04 1 - 48 75 LEU CA C 57.71 0.08 1 - 50 75 LEU N N 117.34 0.05 1 - 51 76 ARG H H 7.97 0.005 1 - 52 76 ARG C C 177.67 0.04 1 - 53 76 ARG CA C 58.31 0.08 1 - 54 76 ARG CB C 31.26 0.08 1 - 55 76 ARG N N 113.77 0.05 1 - 56 77 THR H H 7.17 0.005 1 - 57 77 THR C C 174.92 0.04 1 - 58 77 THR CA C 62.27 0.08 1 - 59 77 THR CB C 71.64 0.08 1 - 60 77 THR N N 107.00 0.05 1 - 61 78 ALA H H 7.89 0.005 1 - 62 78 ALA C C 177.53 0.04 1 - 63 78 ALA CA C 53.32 0.08 1 - 64 78 ALA CB C 19.15 0.08 1 - 65 78 ALA N N 127.62 0.05 1 - 66 79 GLY H H 7.74 0.005 1 - 67 79 GLY C C 172.75 0.04 1 - 68 79 GLY CA C 46.90 0.08 1 - 69 79 GLY N N 105.72 0.05 1 - 70 80 HIS H H 10.49 0.005 1 - 71 80 HIS CA C 52.60 0.08 1 - 72 80 HIS CB C 29.60 0.08 1 - 73 80 HIS N N 122.03 0.05 1 - 74 81 PRO C C 176.39 0.04 1 - 75 81 PRO CA C 64.21 0.08 1 - 76 81 PRO CB C 31.57 0.08 1 - 77 82 LEU H H 9.06 0.005 1 - 78 82 LEU C C 176.51 0.04 1 - 79 82 LEU CA C 53.45 0.08 1 - 80 82 LEU CB C 44.43 0.08 1 - 81 82 LEU N N 125.61 0.05 1 - 82 83 THR H H 8.10 0.005 1 - 83 83 THR C C 173.84 0.04 1 - 84 83 THR CA C 61.77 0.08 1 - 86 83 THR N N 112.46 0.05 1 - 87 84 ARG H H 9.34 0.005 1 - 88 84 ARG C C 176.71 0.04 1 - 89 84 ARG CA C 60.49 0.08 1 - 90 84 ARG CB C 33.39 0.08 1 - 91 84 ARG N N 129.49 0.05 1 - 92 85 TRP H H 7.87 0.005 1 - 93 85 TRP C C 177.57 0.04 1 - 94 85 TRP CA C 60.76 0.08 1 - 95 85 TRP CB C 29.62 0.08 1 - 96 85 TRP N N 117.83 0.05 1 - 97 86 ALA H H 8.04 0.005 1 - 98 86 ALA C C 179.99 0.04 1 - 99 86 ALA CA C 55.52 0.08 1 - 100 86 ALA CB C 18.34 0.08 1 - 101 86 ALA N N 123.48 0.05 1 - 102 87 LEU H H 8.11 0.005 1 - 103 87 LEU C C 176.94 0.04 1 - 104 87 LEU CA C 57.73 0.08 1 - 105 87 LEU CB C 42.14 0.08 1 - 106 87 LEU N N 115.31 0.05 1 - 107 88 GLN H H 7.25 0.005 1 - 108 88 GLN C C 177.62 0.04 1 - 109 88 GLN CA C 58.20 0.08 1 - 110 88 GLN CB C 31.28 0.08 1 - 111 88 GLN N N 111.44 0.05 1 - 112 89 ARG H H 8.14 0.005 1 - 113 89 ARG C C 176.64 0.04 1 - 114 89 ARG CA C 56.27 0.08 1 - 115 89 ARG CB C 30.88 0.08 1 - 116 89 ARG N N 115.41 0.05 1 - 117 90 GLN H H 8.36 0.005 1 - 118 90 GLN CA C 53.76 0.08 1 - 119 90 GLN CB C 29.68 0.08 1 - 120 90 GLN N N 120.00 0.05 1 - 121 92 PRO C C 175.41 0.04 1 - 122 92 PRO CA C 62.43 0.08 1 - 123 92 PRO CB C 31.47 0.08 1 - 124 93 SER H H 8.43 0.005 1 - 125 93 SER CA C 56.28 0.08 1 - 127 93 SER N N 118.85 0.05 1 - 128 95 LYS C C 175.74 0.04 1 - 129 95 LYS CA C 56.63 0.08 1 - 131 96 GLN H H 7.57 0.005 1 - 132 96 GLN C C 180.02 0.04 1 - 133 96 GLN CA C 56.54 0.08 1 - 135 96 GLN N N 119.62 0.05 1 - 136 97 LEU H H 8.27 0.005 1 - 137 97 LEU C C 178.60 0.04 1 - 138 97 LEU CA C 57.67 0.08 1 - 139 97 LEU CB C 41.94 0.08 1 - 140 97 LEU N N 119.73 0.05 1 - 141 98 GLU H H 8.23 0.005 1 - 142 98 GLU C C 177.72 0.04 1 - 143 98 GLU CA C 60.32 0.08 1 - 144 98 GLU CB C 29.37 0.08 1 - 145 98 GLU N N 121.24 0.05 1 - 146 99 GLU H H 7.82 0.005 1 - 147 99 GLU C C 178.76 0.04 1 - 148 99 GLU CA C 59.58 0.08 1 - 149 99 GLU CB C 29.27 0.08 1 - 150 99 GLU N N 117.50 0.05 1 - 151 100 GLU H H 7.91 0.005 1 - 152 100 GLU C C 173.27 0.04 1 - 153 100 GLU CA C 59.89 0.08 1 - 154 100 GLU CB C 31.53 0.08 1 - 155 100 GLU N N 119.77 0.05 1 - 156 101 PHE H H 8.48 0.005 1 - 157 101 PHE C C 178.44 0.04 1 - 158 101 PHE CA C 61.14 0.08 1 - 159 101 PHE CB C 38.97 0.08 1 - 160 101 PHE N N 118.89 0.05 1 - 161 102 LEU H H 7.99 0.005 1 - 162 102 LEU C C 178.17 0.04 1 - 163 102 LEU CA C 56.72 0.08 1 - 164 102 LEU CB C 41.37 0.08 1 - 165 102 LEU N N 117.65 0.05 1 - 166 103 LYS H H 7.01 0.005 1 - 167 103 LYS C C 176.03 0.04 1 - 168 103 LYS CA C 56.78 0.08 1 - 169 103 LYS CB C 32.92 0.08 1 - 170 103 LYS N N 117.07 0.05 1 - 171 104 ILE H H 7.04 0.005 1 - 172 104 ILE CA C 59.94 0.08 1 - 173 104 ILE CB C 38.14 0.08 1 - 174 104 ILE N N 120.07 0.05 1 - 175 105 PRO C C 177.93 0.04 1 - 176 105 PRO CA C 62.73 0.08 1 - 177 105 PRO CB C 32.30 0.08 1 - 178 106 SER H H 8.54 0.005 1 - 180 106 SER CA C 61.77 0.08 1 - 182 106 SER N N 119.57 0.05 1 - 183 107 ASN H H 8.52 0.005 1 - 184 107 ASN C C 174.67 0.04 1 - 185 107 ASN CA C 53.67 0.08 1 - 186 107 ASN CB C 39.11 0.08 1 - 188 108 PHE H H 7.56 0.005 1 - 190 108 PHE CA C 57.70 0.08 1 - 191 108 PHE CB C 39.15 0.08 1 - 192 108 PHE N N 114.52 0.05 1 - 193 109 VAL H H 9.12 0.005 1 - 194 109 VAL C C 175.44 0.04 1 - 195 109 VAL CA C 60.66 0.08 1 - 196 109 VAL CB C 32.71 0.08 1 - 198 110 SER H H 8.93 0.005 1 - 199 110 SER CA C 56.41 0.08 1 - 200 110 SER CB C 63.69 0.08 1 - 201 110 SER N N 122.98 0.05 1 - 202 111 PRO C C 179.07 0.04 1 - 203 111 PRO CA C 66.05 0.08 1 - 204 111 PRO CB C 31.23 0.08 1 - 205 112 GLU H H 8.75 0.005 1 - 206 112 GLU C C 177.19 0.04 1 - 207 112 GLU CA C 58.84 0.08 1 - 208 112 GLU CB C 28.22 0.08 1 - 209 112 GLU N N 116.67 0.05 1 - 210 113 ASP H H 7.72 0.005 1 - 211 113 ASP C C 175.85 0.04 1 - 212 113 ASP CA C 55.53 0.08 1 - 213 113 ASP CB C 41.03 0.08 1 - 214 113 ASP N N 118.95 0.05 1 - 215 114 LEU H H 7.24 0.005 1 - 216 114 LEU CA C 55.11 0.08 1 - 217 114 LEU CB C 42.47 0.08 1 - 218 114 LEU N N 121.44 0.05 1 - 219 118 GLY C C 174.55 0.04 1 - 220 118 GLY CA C 46.15 0.08 1 - 221 119 HIS H H 8.57 0.005 1 - 222 119 HIS C C 177.02 0.04 1 - 223 119 HIS CA C 55.12 0.08 1 - 224 119 HIS CB C 27.46 0.08 1 - 225 119 HIS N N 114.73 0.05 1 - 226 120 ALA H H 8.27 0.005 1 - 227 120 ALA CA C 54.64 0.08 1 - 228 120 ALA CB C 18.15 0.08 1 - 229 120 ALA N N 121.53 0.05 1 - 233 122 LYS H H 8.11 0.005 1 - 238 123 ASP H H 7.20 0.005 1 - 243 124 ARG H H 9.06 0.005 1 - 244 124 ARG C C 176.17 0.04 1 - 245 124 ARG CA C 59.66 0.08 1 - 246 124 ARG CB C 30.53 0.08 1 - 248 125 TYR H H 9.36 0.005 1 - 249 125 TYR C C 176.60 0.04 1 - 250 125 TYR CA C 56.70 0.08 1 - 251 125 TYR CB C 39.49 0.08 1 - 252 125 TYR N N 119.28 0.05 1 - 253 126 LYS H H 8.41 0.005 1 - 255 126 LYS CA C 58.59 0.08 1 - 256 126 LYS CB C 31.82 0.08 1 - 257 126 LYS N N 120.90 0.05 1 - 258 127 THR H H 7.40 0.005 1 - 263 128 ILE H H 7.26 0.005 1 - 268 129 LEU H H 7.74 0.005 1 - 269 129 LEU CA C 51.45 0.08 1 - 270 129 LEU CB C 43.28 0.08 1 - 272 130 PRO C C 176.17 0.04 1 - 273 130 PRO CA C 62.28 0.08 1 - 274 130 PRO CB C 31.81 0.08 1 - 275 131 ASN H H 7.99 0.005 1 - 276 131 ASN CA C 53.20 0.08 1 - 277 131 ASN CB C 35.60 0.08 1 - 278 131 ASN N N 121.67 0.05 1 - 279 132 PRO C C 178.96 0.04 1 - 280 132 PRO CA C 66.20 0.08 1 - 281 132 PRO CB C 31.61 0.08 1 - 282 133 GLN H H 8.83 0.005 1 - 283 133 GLN C C 176.19 0.04 1 - 284 133 GLN CA C 58.79 0.08 1 - 285 133 GLN CB C 27.08 0.08 1 - 286 133 GLN N N 116.31 0.05 1 - 287 134 SER H H 7.26 0.005 1 - 288 134 SER C C 173.94 0.04 1 - 289 134 SER CA C 56.40 0.08 1 - 290 134 SER CB C 64.25 0.08 1 - 291 134 SER N N 108.78 0.05 1 - 292 135 ARG H H 7.08 0.005 1 - 293 135 ARG C C 174.46 0.04 1 - 294 135 ARG CA C 56.86 0.08 1 - 295 135 ARG CB C 30.44 0.08 1 - 296 135 ARG N N 125.06 0.05 1 - 297 136 VAL H H 6.92 0.005 1 - 298 136 VAL C C 174.80 0.04 1 - 299 136 VAL CA C 62.22 0.08 1 - 301 136 VAL N N 123.47 0.05 1 - 302 137 CYS H H 8.64 0.005 1 - 303 137 CYS C C 175.45 0.04 1 - 304 137 CYS CA C 58.03 0.08 1 - 306 137 CYS N N 127.67 0.05 1 - 307 138 LEU H H 9.18 0.005 1 - 310 138 LEU CB C 39.77 0.08 1 - 311 138 LEU N N 127.34 0.05 1 - 312 139 GLY H H 9.33 0.005 1 - 313 139 GLY C C 176.07 0.04 1 - 314 139 GLY CA C 46.09 0.08 1 - 316 140 ARG H H 7.42 0.005 1 - 317 140 ARG C C 175.41 0.04 1 - 318 140 ARG CA C 58.44 0.08 1 - 319 140 ARG CB C 25.66 0.08 1 - 320 140 ARG N N 118.45 0.05 1 - 321 141 ALA H H 7.39 0.005 1 - 322 141 ALA C C 178.61 0.04 1 - 323 141 ALA CA C 54.77 0.08 1 - 324 141 ALA CB C 18.07 0.08 1 - 325 141 ALA N N 120.60 0.05 1 - 326 142 GLN H H 7.83 0.005 1 - 327 142 GLN C C 175.71 0.04 1 - 328 142 GLN CA C 57.42 0.08 1 - 329 142 GLN CB C 28.35 0.08 1 - 330 142 GLN N N 114.37 0.05 1 - 331 143 SER H H 7.90 0.005 1 - 332 143 SER C C 174.21 0.04 1 - 333 143 SER CA C 58.45 0.08 1 - 334 143 SER CB C 64.81 0.08 1 - 335 143 SER N N 114.34 0.05 1 - 336 144 GLN H H 8.25 0.005 1 - 338 144 GLN CA C 56.25 0.08 1 - 339 144 GLN CB C 27.59 0.08 1 - 340 144 GLN N N 118.19 0.05 1 - 341 145 GLU H H 7.81 0.005 1 - 342 145 GLU C C 176.12 0.04 1 - 343 145 GLU CA C 55.12 0.08 1 - 344 145 GLU CB C 30.48 0.08 1 - 346 146 ASP H H 7.68 0.005 1 - 347 146 ASP C C 177.40 0.04 1 - 348 146 ASP CA C 54.90 0.08 1 - 349 146 ASP CB C 42.21 0.08 1 - 350 146 ASP N N 121.33 0.05 1 - 351 147 GLY H H 8.21 0.005 1 - 352 147 GLY C C 173.62 0.04 1 - 353 147 GLY CA C 45.39 0.08 1 - 354 147 GLY N N 110.10 0.05 1 - 355 148 ASP H H 8.30 0.005 1 - 356 148 ASP C C 178.66 0.04 1 - 357 148 ASP CA C 52.90 0.08 1 - 358 148 ASP CB C 43.53 0.08 1 - 359 148 ASP N N 121.08 0.05 1 - 360 149 TYR H H 7.46 0.005 1 - 361 149 TYR C C 175.40 0.04 1 - 362 149 TYR CA C 61.05 0.08 1 - 363 149 TYR CB C 40.77 0.08 1 - 364 149 TYR N N 119.69 0.05 1 - 365 150 ILE H H 8.00 0.005 1 - 366 150 ILE C C 172.55 0.04 1 - 367 150 ILE CA C 59.88 0.08 1 - 368 150 ILE CB C 41.22 0.08 1 - 369 150 ILE N N 125.39 0.05 1 - 370 151 ASN H H 8.07 0.005 1 - 371 151 ASN C C 173.48 0.04 1 - 372 151 ASN CA C 52.95 0.08 1 - 373 151 ASN CB C 35.67 0.08 1 - 374 151 ASN N N 126.54 0.05 1 - 375 152 ALA H H 7.50 0.005 1 - 377 152 ALA CA C 51.62 0.08 1 - 379 152 ALA N N 128.67 0.05 1 - 380 153 ASN H H 8.46 0.005 1 - 381 153 ASN C C 174.32 0.04 1 - 382 153 ASN CA C 54.17 0.08 1 - 383 153 ASN CB C 45.37 0.08 1 - 385 154 TYR H H 8.86 0.005 1 - 386 154 TYR C C 175.86 0.04 1 - 387 154 TYR CA C 58.74 0.08 1 - 388 154 TYR CB C 39.91 0.08 1 - 389 154 TYR N N 120.95 0.05 1 - 390 155 ILE H H 9.10 0.005 1 - 391 155 ILE C C 176.26 0.04 1 - 392 155 ILE CA C 57.65 0.08 1 - 393 155 ILE CB C 37.93 0.08 1 - 394 155 ILE N N 124.74 0.05 1 - 395 156 ARG H H 8.61 0.005 1 - 396 156 ARG C C 177.47 0.04 1 - 397 156 ARG CA C 56.32 0.08 1 - 398 156 ARG CB C 30.86 0.08 1 - 399 156 ARG N N 126.90 0.05 1 - 400 157 GLY H H 8.88 0.005 1 - 401 157 GLY CA C 43.24 0.08 1 - 402 157 GLY N N 104.93 0.05 1 - 403 158 TYR H H 7.18 0.005 1 - 404 158 TYR C C 176.20 0.04 1 - 405 158 TYR CA C 57.03 0.08 1 - 406 158 TYR N N 124.66 0.05 1 - 407 159 ASP H H 8.36 0.005 1 - 408 159 ASP C C 175.95 0.04 1 - 409 159 ASP CA C 54.46 0.08 1 - 410 159 ASP N N 122.11 0.05 1 - 411 160 GLY H H 7.93 0.005 1 - 412 160 GLY C C 173.87 0.04 1 - 413 160 GLY CA C 45.67 0.08 1 - 414 160 GLY N N 105.27 0.05 1 - 415 161 LYS H H 6.65 0.005 1 - 416 161 LYS C C 176.26 0.04 1 - 417 161 LYS CA C 57.29 0.08 1 - 418 161 LYS CB C 32.09 0.08 1 - 419 161 LYS N N 121.70 0.05 1 - 420 162 GLU H H 8.48 0.005 1 - 421 162 GLU C C 176.67 0.04 1 - 422 162 GLU CA C 57.60 0.08 1 - 423 162 GLU CB C 30.13 0.08 1 - 424 162 GLU N N 124.34 0.05 1 - 425 163 LYS H H 9.27 0.005 1 - 426 163 LYS C C 174.48 0.04 1 - 427 163 LYS CA C 57.88 0.08 1 - 428 163 LYS CB C 30.19 0.08 1 - 429 163 LYS N N 114.24 0.05 1 - 430 164 VAL H H 7.17 0.005 1 - 432 164 VAL CA C 65.13 0.08 1 - 433 164 VAL CB C 31.50 0.08 1 - 434 164 VAL N N 118.22 0.05 1 - 435 165 TYR H H 8.19 0.005 1 - 436 165 TYR C C 175.33 0.04 1 - 437 165 TYR CA C 54.01 0.08 1 - 438 165 TYR CB C 40.95 0.08 1 - 440 166 ILE H H 8.88 0.005 1 - 441 166 ILE C C 174.28 0.04 1 - 442 166 ILE CA C 61.15 0.08 1 - 443 166 ILE CB C 42.14 0.08 1 - 444 166 ILE N N 121.72 0.05 1 - 445 167 ALA H H 8.40 0.005 1 - 446 167 ALA C C 176.17 0.04 1 - 447 167 ALA CA C 49.83 0.08 1 - 448 167 ALA CB C 21.38 0.08 1 - 449 167 ALA N N 128.75 0.05 1 - 450 168 THR H H 8.31 0.005 1 - 451 168 THR C C 170.35 0.04 1 - 452 168 THR CA C 58.32 0.08 1 - 453 168 THR CB C 71.21 0.08 1 - 454 168 THR N N 115.69 0.05 1 - 455 169 GLN H H 6.58 0.005 1 - 456 169 GLN C C 175.91 0.04 1 - 457 169 GLN CA C 52.88 0.08 1 - 458 169 GLN CB C 28.23 0.08 1 - 459 169 GLN N N 117.69 0.05 1 - 460 170 GLY H H 8.63 0.005 1 - 461 170 GLY CA C 44.73 0.08 1 - 462 170 GLY N N 110.97 0.05 1 - 464 171 PRO CA C 64.01 0.08 1 - 465 171 PRO CB C 31.35 0.08 1 - 466 172 MET H H 8.07 0.005 1 - 473 174 ASN H H 8.61 0.005 1 - 478 175 THR H H 8.26 0.005 1 - 483 176 VAL H H 7.11 0.005 1 - 488 177 SER H H 8.32 0.005 1 - 489 177 SER C C 176.89 0.04 1 - 490 177 SER CA C 63.32 0.08 1 - 493 178 ASP H H 7.41 0.005 1 - 494 178 ASP C C 176.29 0.04 1 - 495 178 ASP CA C 57.60 0.08 1 - 496 178 ASP CB C 40.45 0.08 1 - 497 178 ASP N N 122.67 0.05 1 - 498 179 PHE H H 8.22 0.005 1 - 499 179 PHE C C 176.95 0.04 1 - 500 179 PHE CA C 62.33 0.08 1 - 501 179 PHE CB C 37.98 0.08 1 - 502 179 PHE N N 120.80 0.05 1 - 503 180 TRP H H 7.93 0.005 1 - 504 180 TRP C C 179.93 0.04 1 - 505 180 TRP CA C 60.21 0.08 1 - 506 180 TRP CB C 29.96 0.08 1 - 507 180 TRP N N 119.21 0.05 1 - 508 181 GLU H H 9.24 0.005 1 - 509 181 GLU C C 172.92 0.04 1 - 510 181 GLU CA C 59.46 0.08 1 - 511 181 GLU CB C 30.53 0.08 1 - 512 181 GLU N N 121.25 0.05 1 - 513 182 MET H H 9.12 0.005 1 - 514 182 MET C C 174.12 0.04 1 - 515 182 MET CA C 53.94 0.08 1 - 516 182 MET CB C 31.62 0.08 1 - 517 182 MET N N 128.67 0.05 1 - 518 183 VAL H H 8.30 0.005 1 - 519 183 VAL C C 169.45 0.04 1 - 520 183 VAL CA C 56.66 0.08 1 - 521 183 VAL CB C 38.79 0.08 1 - 522 183 VAL N N 127.40 0.05 1 - 523 184 TRP H H 6.08 0.005 1 - 524 184 TRP C C 177.08 0.04 1 - 525 184 TRP CA C 54.01 0.08 1 - 526 184 TRP CB C 29.42 0.08 1 - 527 184 TRP N N 118.58 0.05 1 - 528 185 GLN H H 9.10 0.005 1 - 529 185 GLN N N 115.71 0.05 1 - 530 188 VAL C C 175.97 0.04 1 - 531 188 VAL CA C 63.41 0.08 1 - 532 188 VAL CB C 32.60 0.08 1 - 533 189 SER H H 9.61 0.005 1 - 534 189 SER C C 173.62 0.04 1 - 535 189 SER CA C 58.74 0.08 1 - 536 189 SER CB C 65.76 0.08 1 - 537 189 SER N N 121.14 0.05 1 - 538 190 LEU H H 8.09 0.005 1 - 539 190 LEU CA C 55.07 0.08 1 - 540 190 LEU CB C 45.21 0.08 1 - 541 190 LEU N N 130.13 0.05 1 - 542 193 MET C C 175.32 0.04 1 - 543 193 MET CA C 54.31 0.08 1 - 544 193 MET CB C 33.14 0.08 1 - 545 194 LEU H H 8.05 0.005 1 - 546 194 LEU C C 175.23 0.04 1 - 547 194 LEU CA C 54.50 0.08 1 - 548 194 LEU CB C 42.54 0.08 1 - 549 194 LEU N N 124.85 0.05 1 - 550 195 THR H H 7.26 0.005 1 - 551 195 THR C C 171.42 0.04 1 - 552 195 THR CA C 60.15 0.08 1 - 553 195 THR CB C 71.04 0.08 1 - 554 195 THR N N 113.19 0.05 1 - 555 196 GLN H H 8.47 0.005 1 - 557 196 GLN CA C 55.14 0.08 1 - 558 196 GLN CB C 31.06 0.08 1 - 559 196 GLN N N 118.10 0.05 1 - 560 197 LEU H H 8.68 0.005 1 - 561 197 LEU C C 178.41 0.04 1 - 562 197 LEU CA C 57.63 0.08 1 - 565 198 ARG H H 7.79 0.005 1 - 566 198 ARG C C 176.57 0.04 1 - 567 198 ARG CA C 57.69 0.08 1 - 568 198 ARG CB C 40.38 0.08 1 - 569 198 ARG N N 118.36 0.05 1 - 570 199 GLU H H 7.98 0.005 1 - 572 199 GLU CA C 54.81 0.08 1 - 573 199 GLU CB C 41.19 0.08 1 - 574 199 GLU N N 120.63 0.05 1 - 575 200 GLY H H 8.08 0.005 1 - 576 200 GLY C C 173.51 0.04 1 - 577 200 GLY CA C 45.57 0.08 1 - 579 201 LYS H H 8.08 0.005 1 - 581 201 LYS CA C 63.08 0.08 1 - 582 201 LYS N N 120.77 0.05 1 - 583 202 GLU H H 8.54 0.005 1 - 586 203 LYS C C 175.48 0.04 1 - 587 203 LYS CA C 56.66 0.08 1 - 588 204 CYS H H 7.78 0.005 1 - 589 204 CYS C C 173.52 0.04 1 - 590 204 CYS CA C 54.04 0.08 1 - 591 204 CYS CB C 44.58 0.08 1 - 592 204 CYS N N 116.02 0.05 1 - 593 205 VAL H H 8.30 0.005 1 - 594 205 VAL C C 173.69 0.04 1 - 595 205 VAL CA C 55.61 0.08 1 - 596 205 VAL CB C 35.92 0.08 1 - 597 205 VAL N N 121.47 0.05 1 - 598 206 HIS H H 9.18 0.005 1 - 599 206 HIS C C 174.32 0.04 1 - 600 206 HIS CA C 55.39 0.08 1 - 601 206 HIS CB C 35.42 0.08 1 - 602 206 HIS N N 126.50 0.05 1 - 603 207 TYR H H 6.17 0.005 1 - 604 207 TYR C C 173.93 0.04 1 - 605 207 TYR CA C 56.61 0.08 1 - 606 207 TYR CB C 38.77 0.08 1 - 607 207 TYR N N 120.96 0.05 1 - 608 208 TRP H H 8.63 0.005 1 - 609 208 TRP CA C 57.90 0.08 1 - 610 208 TRP CB C 25.18 0.08 1 - 611 208 TRP N N 124.52 0.05 1 - 612 209 PRO C C 176.51 0.04 1 - 613 209 PRO CA C 62.35 0.08 1 - 614 209 PRO CB C 32.51 0.08 1 - 615 210 THR H H 8.23 0.005 1 - 616 210 THR C C 175.46 0.04 1 - 617 210 THR CA C 65.15 0.08 1 - 618 210 THR CB C 68.51 0.08 1 - 619 210 THR N N 113.34 0.05 1 - 620 211 GLU H H 7.99 0.005 1 - 621 211 GLU C C 173.27 0.04 1 - 622 211 GLU CA C 59.16 0.08 1 - 623 211 GLU CB C 31.44 0.08 1 - 624 211 GLU N N 121.40 0.05 1 - 625 212 GLU H H 7.93 0.005 1 - 626 212 GLU C C 174.24 0.04 1 - 627 212 GLU CA C 55.45 0.08 1 - 628 212 GLU CB C 31.77 0.08 1 - 629 212 GLU N N 119.34 0.05 1 - 630 213 GLU H H 8.69 0.005 1 - 632 213 GLU CA C 55.33 0.08 1 - 633 213 GLU CB C 33.68 0.08 1 - 634 213 GLU N N 124.00 0.05 1 - 635 214 THR H H 8.50 0.005 1 - 636 214 THR C C 173.65 0.04 1 - 637 214 THR CA C 61.38 0.08 1 - 638 214 THR CB C 70.20 0.08 1 - 640 215 TYR H H 8.88 0.005 1 - 641 215 TYR C C 175.53 0.04 1 - 642 215 TYR CA C 55.89 0.08 1 - 643 215 TYR CB C 39.67 0.08 1 - 644 215 TYR N N 126.84 0.05 1 - 645 216 GLY H H 8.86 0.005 1 - 646 216 GLY CA C 44.83 0.08 1 - 647 216 GLY N N 115.77 0.05 1 - 648 217 PRO C C 178.50 0.04 1 - 649 217 PRO CA C 65.96 0.08 1 - 650 217 PRO CB C 32.21 0.08 1 - 651 218 PHE H H 7.28 0.005 1 - 652 218 PHE C C 174.78 0.04 1 - 653 218 PHE CA C 57.56 0.08 1 - 654 218 PHE CB C 40.87 0.08 1 - 655 218 PHE N N 117.79 0.05 1 - 656 219 GLN H H 8.54 0.005 1 - 659 219 GLN CB C 30.64 0.08 1 - 660 219 GLN N N 122.24 0.05 1 - 661 220 ILE H H 9.01 0.005 1 - 662 220 ILE C C 173.81 0.04 1 - 663 220 ILE CA C 59.88 0.08 1 - 664 220 ILE CB C 38.85 0.08 1 - 666 221 ARG H H 8.57 0.005 1 - 668 221 ARG CA C 53.94 0.08 1 - 670 221 ARG N N 125.37 0.05 1 - 671 222 ILE H H 8.22 0.005 1 - 672 222 ILE C C 175.22 0.04 1 - 673 222 ILE CA C 59.86 0.08 1 - 674 222 ILE CB C 37.09 0.08 1 - 676 223 GLN H H 9.38 0.005 1 - 677 223 GLN C C 176.20 0.04 1 - 678 223 GLN CA C 56.61 0.08 1 - 679 223 GLN CB C 29.92 0.08 1 - 680 223 GLN N N 128.06 0.05 1 - 681 224 ASP H H 8.36 0.005 1 - 682 224 ASP C C 173.99 0.04 1 - 683 224 ASP CA C 60.15 0.08 1 - 684 224 ASP N N 122.60 0.05 1 - 685 225 MET H H 8.49 0.005 1 - 686 225 MET C C 172.12 0.04 1 - 687 225 MET CA C 55.07 0.08 1 - 688 225 MET CB C 34.67 0.08 1 - 689 225 MET N N 119.92 0.05 1 - 690 226 LYS H H 6.60 0.005 1 - 691 226 LYS C C 176.06 0.04 1 - 692 226 LYS CA C 57.19 0.08 1 - 693 226 LYS CB C 29.48 0.08 1 - 694 226 LYS N N 118.34 0.05 1 - 695 227 GLU H H 7.91 0.005 1 - 696 227 GLU C C 176.20 0.04 1 - 697 227 GLU CA C 57.10 0.08 1 - 698 227 GLU CB C 30.06 0.08 1 - 699 227 GLU N N 121.48 0.05 1 - 700 228 CYS H H 8.36 0.005 1 - 702 228 CYS CB C 29.63 0.08 1 - 703 228 CYS N N 123.08 0.05 1 - 704 229 PRO C C 178.02 0.04 1 - 705 229 PRO CA C 66.30 0.08 1 - 707 230 GLU H H 7.90 0.005 1 - 708 230 GLU C C 174.89 0.04 1 - 709 230 GLU CA C 56.95 0.08 1 - 711 230 GLU N N 111.66 0.05 1 - 712 231 TYR H H 6.75 0.005 1 - 714 231 TYR CA C 56.27 0.08 1 - 715 231 TYR CB C 40.13 0.08 1 - 716 231 TYR N N 112.17 0.05 1 - 717 232 THR H H 8.73 0.005 1 - 722 233 VAL H H 7.87 0.005 1 - 727 234 ARG H H 8.62 0.005 1 - 728 234 ARG C C 172.87 0.04 1 - 729 234 ARG CA C 60.13 0.08 1 - 732 235 GLN H H 7.54 0.005 1 - 733 235 GLN CA C 61.08 0.08 1 - 735 235 GLN N N 121.53 0.05 1 - 736 241 GLN C C 176.19 0.04 1 - 737 241 GLN CA C 58.12 0.08 1 - 738 242 GLU H H 8.37 0.005 1 - 739 242 GLU C C 175.79 0.04 1 - 740 242 GLU CA C 56.85 0.08 1 - 741 242 GLU CB C 29.19 0.08 1 - 742 242 GLU N N 120.62 0.05 1 - 743 243 GLU H H 8.40 0.005 1 - 744 243 GLU C C 174.44 0.04 1 - 745 243 GLU CA C 56.55 0.08 1 - 747 243 GLU N N 123.93 0.05 1 - 748 244 ARG H H 8.59 0.005 1 - 749 244 ARG C C 175.70 0.04 1 - 750 244 ARG CA C 55.08 0.08 1 - 751 244 ARG CB C 33.17 0.08 1 - 752 244 ARG N N 124.58 0.05 1 - 753 245 ARG H H 9.29 0.005 1 - 754 245 ARG C C 175.06 0.04 1 - 755 245 ARG CA C 54.69 0.08 1 - 756 245 ARG CB C 34.55 0.08 1 - 757 245 ARG N N 123.57 0.05 1 - 758 246 SER H H 8.53 0.005 1 - 759 246 SER C C 174.27 0.04 1 - 760 246 SER CA C 57.89 0.08 1 - 761 246 SER CB C 64.64 0.08 1 - 762 246 SER N N 116.96 0.05 1 - 763 247 VAL H H 8.92 0.005 1 - 764 247 VAL C C 177.06 0.04 1 - 765 247 VAL CA C 63.14 0.08 1 - 766 247 VAL CB C 31.73 0.08 1 - 767 247 VAL N N 125.87 0.05 1 - 768 248 LYS H H 8.58 0.005 1 - 769 248 LYS C C 175.10 0.04 1 - 770 248 LYS CA C 57.07 0.08 1 - 771 248 LYS CB C 29.91 0.08 1 - 772 248 LYS N N 122.99 0.05 1 - 773 249 HIS H H 7.82 0.005 1 - 774 249 HIS CA C 53.73 0.08 1 - 775 249 HIS CB C 31.58 0.08 1 - 776 249 HIS N N 120.85 0.05 1 - 777 250 ILE C C 176.00 0.04 1 - 778 250 ILE CA C 62.99 0.08 1 - 779 250 ILE CB C 31.98 0.08 1 - 780 251 LEU H H 8.30 0.005 1 - 781 251 LEU C C 175.03 0.04 1 - 782 251 LEU CA C 62.85 0.08 1 - 784 251 LEU N N 120.39 0.05 1 - 785 252 PHE H H 7.70 0.005 1 - 786 252 PHE C C 174.16 0.04 1 - 787 252 PHE CA C 57.21 0.08 1 - 788 252 PHE CB C 40.92 0.08 1 - 789 252 PHE N N 118.54 0.05 1 - 790 253 SER H H 8.26 0.005 1 - 791 253 SER C C 173.85 0.04 1 - 792 253 SER CA C 58.16 0.08 1 - 793 253 SER CB C 64.08 0.08 1 - 794 253 SER N N 122.23 0.05 1 - 795 254 ALA H H 5.45 0.005 1 - 796 254 ALA C C 175.39 0.04 1 - 797 254 ALA CA C 51.04 0.08 1 - 798 254 ALA CB C 19.31 0.08 1 - 799 254 ALA N N 121.37 0.05 1 - 800 255 TRP H H 8.07 0.005 1 - 801 255 TRP CA C 56.09 0.08 1 - 802 255 TRP CB C 28.85 0.08 1 - 803 255 TRP N N 124.74 0.05 1 - 804 256 PRO C C 172.54 0.04 1 - 805 256 PRO CA C 61.17 0.08 1 - 806 256 PRO CB C 34.20 0.08 1 - 807 257 ASP H H 8.61 0.005 1 - 808 257 ASP C C 174.59 0.04 1 - 809 257 ASP CA C 55.54 0.08 1 - 811 257 ASP N N 129.99 0.05 1 - 812 258 HIS H H 9.02 0.005 1 - 813 258 HIS C C 175.32 0.04 1 - 814 258 HIS CA C 56.37 0.08 1 - 815 258 HIS CB C 30.95 0.08 1 - 816 258 HIS N N 127.28 0.05 1 - 817 259 GLN H H 8.17 0.005 1 - 818 259 GLN C C 174.67 0.04 1 - 819 259 GLN CA C 56.24 0.08 1 - 820 259 GLN CB C 28.06 0.08 1 - 821 259 GLN N N 124.18 0.05 1 - 822 260 THR H H 7.63 0.005 1 - 823 260 THR CA C 59.33 0.08 1 - 824 260 THR CB C 69.12 0.08 1 - 825 260 THR N N 115.19 0.05 1 - 826 261 PRO C C 178.11 0.04 1 - 827 261 PRO CA C 65.79 0.08 1 - 828 262 GLU H H 8.44 0.005 1 - 829 262 GLU C C 177.96 0.04 1 - 830 262 GLU CA C 58.58 0.08 1 - 831 262 GLU CB C 28.55 0.08 1 - 832 262 GLU N N 115.82 0.05 1 - 833 263 SER H H 7.90 0.005 1 - 834 263 SER CA C 59.43 0.08 1 - 835 263 SER CB C 64.18 0.08 1 - 836 263 SER N N 115.94 0.05 1 - 837 264 ALA C C 178.01 0.04 1 - 838 264 ALA CA C 53.93 0.08 1 - 839 264 ALA CB C 20.56 0.08 1 - 840 265 GLY H H 8.04 0.005 1 - 841 265 GLY CA C 48.54 0.08 1 - 842 265 GLY N N 105.38 0.05 1 - 843 267 LEU C C 174.96 0.04 1 - 844 267 LEU CA C 53.68 0.08 1 - 846 268 LEU H H 7.49 0.005 1 - 847 268 LEU C C 180.68 0.04 1 - 848 268 LEU CA C 57.92 0.08 1 - 850 268 LEU N N 120.34 0.05 1 - 851 269 ARG H H 8.08 0.005 1 - 852 269 ARG C C 178.93 0.04 1 - 853 269 ARG CA C 59.92 0.08 1 - 854 269 ARG CB C 29.81 0.08 1 - 855 269 ARG N N 121.24 0.05 1 - 856 270 LEU H H 7.93 0.005 1 - 857 270 LEU C C 178.07 0.04 1 - 858 270 LEU CA C 57.96 0.08 1 - 859 270 LEU CB C 39.94 0.08 1 - 860 270 LEU N N 123.50 0.05 1 - 861 271 VAL H H 8.03 0.005 1 - 862 271 VAL C C 177.66 0.04 1 - 863 271 VAL CA C 67.56 0.08 1 - 864 271 VAL CB C 30.75 0.08 1 - 865 271 VAL N N 118.80 0.05 1 - 866 272 ALA H H 7.79 0.005 1 - 867 272 ALA C C 179.39 0.04 1 - 868 272 ALA CA C 55.31 0.08 1 - 869 272 ALA CB C 17.65 0.08 1 - 870 272 ALA N N 121.42 0.05 1 - 871 273 GLU H H 7.71 0.005 1 - 872 273 GLU C C 178.98 0.04 1 - 873 273 GLU CA C 58.43 0.08 1 - 874 273 GLU CB C 28.44 0.08 1 - 875 273 GLU N N 119.82 0.05 1 - 876 274 VAL H H 7.62 0.005 1 - 877 274 VAL C C 177.36 0.04 1 - 878 274 VAL CA C 65.41 0.08 1 - 879 274 VAL CB C 30.93 0.08 1 - 880 274 VAL N N 117.75 0.05 1 - 881 275 GLU H H 8.14 0.005 1 - 882 275 GLU C C 177.59 0.04 1 - 883 275 GLU CA C 58.02 0.08 1 - 884 275 GLU CB C 29.58 0.08 1 - 885 275 GLU N N 120.80 0.05 1 - 886 276 GLU H H 7.84 0.005 1 - 887 276 GLU C C 176.47 0.04 1 - 888 276 GLU CA C 56.17 0.08 1 - 889 276 GLU CB C 29.38 0.08 1 - 890 276 GLU N N 118.15 0.05 1 - 891 277 SER H H 7.63 0.005 1 - 892 277 SER CA C 57.42 0.08 1 - 893 277 SER CB C 63.55 0.08 1 - 894 277 SER N N 118.55 0.05 1 - 895 278 PRO C C 177.76 0.04 1 - 896 278 PRO CA C 64.32 0.08 1 - 897 278 PRO CB C 31.62 0.08 1 - 898 279 GLU H H 8.87 0.005 1 - 899 279 GLU C C 177.40 0.04 1 - 900 279 GLU CA C 58.52 0.08 1 - 901 279 GLU CB C 29.30 0.08 1 - 902 279 GLU N N 119.49 0.05 1 - 903 280 THR H H 7.71 0.005 1 - 904 280 THR C C 174.79 0.04 1 - 905 280 THR CA C 62.58 0.08 1 - 906 280 THR CB C 69.24 0.08 1 - 907 280 THR N N 113.07 0.05 1 - 908 281 ALA H H 7.72 0.005 1 - 909 281 ALA C C 177.67 0.04 1 - 910 281 ALA CA C 52.94 0.08 1 - 911 281 ALA CB C 19.04 0.08 1 - 912 281 ALA N N 124.82 0.05 1 - 913 282 ALA H H 7.88 0.005 1 - 914 282 ALA C C 178.90 0.04 1 - 915 282 ALA CA C 53.23 0.08 1 - 916 282 ALA CB C 18.94 0.08 1 - 917 282 ALA N N 121.17 0.05 1 - 918 283 HIS H H 7.86 0.005 1 - 919 283 HIS CB C 29.80 0.08 1 - 920 283 HIS N N 117.61 0.05 1 - 921 284 PRO C C 177.17 0.04 1 - 922 284 PRO CA C 63.61 0.08 1 - 923 284 PRO CB C 31.70 0.08 1 - 924 285 GLY H H 8.02 0.005 1 - 925 285 GLY CA C 44.44 0.08 1 - 926 285 GLY N N 110.09 0.05 1 - 927 286 PRO C C 179.22 0.04 1 - 928 286 PRO CA C 66.39 0.08 1 - 929 286 PRO CB C 31.48 0.08 1 - 930 287 ILE H H 7.92 0.005 1 - 931 287 ILE C C 178.94 0.04 1 - 932 287 ILE CA C 58.82 0.08 1 - 933 287 ILE CB C 31.88 0.08 1 - 934 287 ILE N N 117.20 0.05 1 - 935 288 VAL H H 7.59 0.005 1 - 936 288 VAL C C 175.38 0.04 1 - 937 288 VAL CA C 58.98 0.08 1 - 939 288 VAL N N 120.14 0.05 1 - 940 289 VAL H H 8.27 0.005 1 - 941 289 VAL C C 174.45 0.04 1 - 942 289 VAL CA C 54.92 0.08 1 - 943 289 VAL CB C 32.59 0.08 1 - 944 289 VAL N N 119.78 0.05 1 - 945 290 HIS H H 8.63 0.005 1 - 947 290 HIS CA C 54.94 0.08 1 - 948 290 HIS CB C 28.86 0.08 1 - 949 290 HIS N N 123.01 0.05 1 - 950 291 CYS H H 7.45 0.005 1 - 951 291 CYS C C 174.79 0.04 1 - 952 291 CYS CA C 57.28 0.08 1 - 953 291 CYS CB C 26.41 0.08 1 - 955 292 SER H H 7.47 0.005 1 - 956 292 SER CB C 69.61 0.08 1 - 957 292 SER N N 119.62 0.05 1 - 958 293 ALA HB H 0.85 0.005 1 - 960 293 ALA CA C 51.80 0.08 1 - 961 294 GLY H H 8.71 0.005 1 - 965 295 ILE H H 7.11 0.005 1 - 971 299 GLY H H 6.24 0.005 1 - 975 300 CYS H H 8.33 0.005 1 - 980 301 PHE H H 8.80 0.005 1 - 985 302 ILE H H 7.73 0.005 1 - 990 303 ALA H H 8.44 0.005 1 - 995 304 THR H H 7.46 0.005 1 - 1000 305 ARG H H 7.57 0.005 1 - 1005 306 ILE H H 8.18 0.005 1 - 1010 307 GLY H H 8.60 0.005 1 - 1014 308 CYS H H 8.44 0.005 1 - 1019 309 GLN H H 7.63 0.005 1 - 1024 310 GLN H H 8.37 0.005 1 - 1029 311 LEU H H 8.35 0.005 1 - 1034 312 LYS H H 8.45 0.005 1 - 1039 313 ALA H H 7.71 0.005 1 - 1044 314 ARG H H 8.63 0.005 1 - 1049 315 GLY H H 8.11 0.005 1 - 1053 316 GLU H H 7.39 0.005 1 - 1058 317 VAL H H 8.99 0.005 1 - 1063 318 ASP H H 8.23 0.005 1 - 1068 319 ILE H H 7.83 0.005 1 - 1073 320 LEU H H 9.27 0.005 1 - 1078 321 GLY H H 8.40 0.005 1 - 1082 322 ILE H H 8.33 0.005 1 - 1087 323 VAL H H 8.55 0.005 1 - 1092 324 CYS H H 8.43 0.005 1 - 1097 325 GLN H H 8.01 0.005 1 - 1102 326 LEU H H 8.29 0.005 1 - 1107 327 ARG H H 7.92 0.005 1 - 1112 328 LEU H H 7.33 0.005 1 - 1117 329 ASP H H 7.11 0.005 1 - 1122 330 ARG H H 8.52 0.005 1 - 1127 331 GLY H H 9.01 0.005 1 - 1131 332 GLY H H 7.93 0.005 1 - 1135 333 MET H H 6.50 0.005 1 - 1140 334 ILE H H 8.56 0.005 1 - 1145 335 GLN H H 8.16 0.005 1 - 1150 336 THR H H 7.11 0.005 1 - 1155 337 ALA H H 8.85 0.005 1 - 1160 338 GLU H H 8.31 0.005 1 - 1165 339 GLN H H 7.76 0.005 1 - 1170 340 TYR H H 7.55 0.005 1 - 1175 341 GLN H H 8.72 0.005 1 - 1180 342 PHE H H 8.57 0.005 1 - 1185 343 LEU H H 8.23 0.005 1 - 1190 344 HIS H H 7.03 0.005 1 - 1195 345 HIS H H 7.90 0.005 1 - 1200 346 THR H H 8.37 0.005 1 - 1205 347 LEU H H 7.66 0.005 1 - 1210 348 ALA H H 8.06 0.005 1 - 1215 349 LEU H H 7.46 0.005 1 - 1220 350 TYR H H 7.85 0.005 1 - 1225 351 ALA H H 8.48 0.005 1 - 1230 352 GLY H H 7.37 0.005 1 - 1234 353 GLN H H 7.49 0.005 1 - 1239 354 LEU H H 6.82 0.005 1 - 1246 356 GLU H H 8.54 0.005 1 - 1251 357 GLU H H 8.36 0.005 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr15756.str.corr b/train_model/shifts/bmr15756.str.corr deleted file mode 100644 index c4e6b03..0000000 --- a/train_model/shifts/bmr15756.str.corr +++ /dev/null @@ -1,913 +0,0 @@ -data_15756 - -#Corrected using PDB structure: 2CG7A -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 34 G CA 47.22 41.79 -# 78 G CA 47.09 41.54 -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 21 R CB 37.12 31.66 -# 32 C CB 35.95 44.16 -# 74 C CB 46.38 37.63 -# 76 C CB 37.67 43.36 -# 86 C CB 50.18 42.47 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -# 24 D H 9.39 7.15 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A -0.11 -0.15 N/A -0.97 -0.06 -# -#bmr15756.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr15756.str file): -#HA CA CB CO N HN -#N/A -0.13 -0.13 N/A -0.97 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A +/-0.18 +/-0.21 N/A +/-0.54 +/-0.07 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A 0.959 0.986 N/A 0.827 0.560 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A 0.821 0.858 N/A 2.458 0.320 -# - - - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -1H, 13C and 15N backbone chemical shift assignments of the 2FNI-3FNI module pair from human fibronectin -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Vakonakis Ioannis . . - 2 Campbell Iain D. . - - stop_ - - _BMRB_accession_number 15756 - _BMRB_flat_file_name bmr15756.str - _Entry_type new - _Submission_date 2008-05-06 - _Accession_date 2008-05-06 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details . - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '13C chemical shifts' 160 - '1H chemical shifts' 88 - '15N chemical shifts' 88 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2009-04-15 original author . - - stop_ - -save_ - - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title 'Motogenic sites in human fibronectin are masked by long range interactions' - _Citation_status 'in press' - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Vakonakis Ioannis . . - 2 Staunton David . . - 3 Ellis I. R. . - 4 Sarkies Peter . . - 5 Flanagan A. . . - 6 Schor A. M. . - 7 Schor S. L. . - 8 Campbell Iain D. . - - stop_ - - _Journal_abbreviation 'J. Biol. Chem.' - _Journal_volume . - _Journal_issue . - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first . - _Page_last . - _Year . - _Details . - - loop_ - _Keyword - - fibronectin - 'protein interactions' - 'cell migration' - - stop_ - -save_ - - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name 2-3F1 - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - protein $2F13F1 - - stop_ - - _System_molecular_weight 10035.2 - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state . - - loop_ - _Magnetic_equivalence_ID - _Magnetically_equivalent_system_component - - 1 protein - - stop_ - - _Database_query_date . - _Details . - -save_ - - -save_2F13F1 - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common 2F13F1 - _Molecular_mass . - _Mol_thiol_state 'all disulfide bound' - - loop_ - _Biological_function - - 'Structural protein' - 'Extracellular matrix component' - - stop_ - - _Details . - _Residue_count 89 - _Mol_residue_sequence -; -EETCFDKYTGNTYRVGDTYE -RPKDSMIWDCTCIGAGRGRI -SCTIANRCHEGGQSYKIGDT -WRRPHETGGYMLECVCLGNG -KGEWTCKPI -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 GLU 2 GLU 3 THR 4 CYS 5 PHE - 6 ASP 7 LYS 8 TYR 9 THR 10 GLY - 11 ASN 12 THR 13 TYR 14 ARG 15 VAL - 16 GLY 17 ASP 18 THR 19 TYR 20 GLU - 21 ARG 22 PRO 23 LYS 24 ASP 25 SER - 26 MET 27 ILE 28 TRP 29 ASP 30 CYS - 31 THR 32 CYS 33 ILE 34 GLY 35 ALA - 36 GLY 37 ARG 38 GLY 39 ARG 40 ILE - 41 SER 42 CYS 43 THR 44 ILE 45 ALA - 46 ASN 47 ARG 48 CYS 49 HIS 50 GLU - 51 GLY 52 GLY 53 GLN 54 SER 55 TYR - 56 LYS 57 ILE 58 GLY 59 ASP 60 THR - 61 TRP 62 ARG 63 ARG 64 PRO 65 HIS - 66 GLU 67 THR 68 GLY 69 GLY 70 TYR - 71 MET 72 LEU 73 GLU 74 CYS 75 VAL - 76 CYS 77 LEU 78 GLY 79 ASN 80 GLY - 81 LYS 82 GLY 83 GLU 84 TRP 85 THR - 86 CYS 87 LYS 88 PRO 89 ILE - - stop_ - - _Sequence_homology_query_date . - _Sequence_homology_query_revised_last_date . - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - UNP P02751 fibronectin . . . . . - - stop_ - -save_ - - -save_crosslink_bonds - _Saveframe_category crosslink_bonds - - - loop_ - _Bond_order - _Bond_type - _Atom_one_mol_system_component_name - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_atom_name - _Atom_two_mol_system_component_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_atom_name - - 1 disulphide protein 4 CYS SG protein 32 CYS SG - 1 disulphide protein 30 CYS SG protein 42 CYS SG - 1 disulphide protein 48 CYS SG protein 76 CYS SG - 1 disulphide protein 74 CYS SG protein 86 CYS SG - - stop_ - -save_ - - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - _Gene_mnemonic - - $2F13F1 Human 9606 Eukaryota Metazoa Homo sapiens FN1 - - stop_ - -save_ - - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $2F13F1 'recombinant technology' . Pichia pastoris . pPIC9K - - stop_ - -save_ - - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $2F13F1 0.3 mM '[U-99% 13C; U-99% 15N]' - D2O 5 % 'natural abundance' - DSS 0.1 mM 'natural abundance' - 'sodium azide' 0.01 % 'natural abundance' - 'sodium phosphate' 20 mM 'natural abundance' - 'sodium chloride' 20 mM 'natural abundance' - - stop_ - -save_ - - -save_NMRPipe - _Saveframe_category software - - _Name NMRPipe - _Version 3.0 - - loop_ - _Vendor - _Address - _Electronic_address - - 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . - - stop_ - - loop_ - _Task - - processing - - stop_ - - _Details 'Rev 2007.068.09.07' - -save_ - - -save_PIPP - _Saveframe_category software - - _Name PIPP - _Version 4.3.7 - - loop_ - _Vendor - _Address - _Electronic_address - - Garrett . . - - stop_ - - loop_ - _Task - - 'data analysis' - - stop_ - - _Details . - -save_ - - -save_Omega - _Saveframe_category software - - _Name Omega - _Version 6.0.3b2 - - loop_ - _Vendor - _Address - _Electronic_address - - 'Bruker Instruments' . . - - stop_ - - loop_ - _Task - - collection - - stop_ - - _Details . - -save_ - - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer N/A - _Model N/A - _Field_strength 600 - _Details 'Custom instrument consisting of Oxford supercon, GE/Omega computer and home-built electronics' - -save_ - - -save_2D_1H-15N_HSQC_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $sample_1 - -save_ - - -save_2D_1H-13C_HSQC_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-13C HSQC' - _Sample_label $sample_1 - -save_ - - -save_3D_CBCA(CO)NH_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D CBCA(CO)NH' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCACB_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCACB' - _Sample_label $sample_1 - -save_ - - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 303 . K - pH 6 0.05 pH - pressure 1 . atm - 'ionic strength' 115 . mM - - stop_ - -save_ - - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 - DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 - DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 - - stop_ - -save_ - - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name protein - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 GLU CA C 56.08 0.20 1 - 2 1 GLU CB C 30.47 0.20 1 - 3 2 GLU H H 8.60 0.02 1 - 4 2 GLU CA C 56.91 0.20 1 - 5 2 GLU CB C 30.62 0.20 1 - 6 2 GLU N N 123.34 0.20 1 - 7 3 THR H H 7.91 0.02 1 - 8 3 THR CA C 59.39 0.20 1 - 9 3 THR CB C 73.45 0.20 1 - 10 3 THR N N 110.82 0.20 1 - 11 4 CYS H H 9.10 0.02 1 - 12 4 CYS CA C 55.99 0.20 1 - 13 4 CYS CB C 44.28 0.20 1 - 14 4 CYS N N 112.88 0.20 1 - 15 5 PHE H H 9.07 0.02 1 - 16 5 PHE CA C 56.76 0.20 1 - 17 5 PHE CB C 40.78 0.20 1 - 18 5 PHE N N 123.26 0.20 1 - 19 6 ASP H H 7.88 0.02 1 - 20 6 ASP CA C 52.41 0.20 1 - 21 6 ASP CB C 43.83 0.20 1 - 22 6 ASP N N 128.07 0.20 1 - 23 7 LYS H H 8.39 0.02 1 - 24 7 LYS CA C 57.60 0.20 1 - 25 7 LYS CB C 31.54 0.20 1 - 26 7 LYS N N 122.90 0.20 1 - 27 8 TYR H H 8.68 0.02 1 - 28 8 TYR CA C 60.38 0.20 1 - 29 8 TYR CB C 37.00 0.20 1 - 30 8 TYR N N 119.40 0.20 1 - 31 9 THR H H 8.42 0.02 1 - 32 9 THR CA C 61.53 0.20 1 - 33 9 THR CB C 69.83 0.20 1 - 34 9 THR N N 107.77 0.20 1 - 35 10 GLY H H 8.42 0.02 1 - 36 10 GLY CA C 45.77 0.20 1 - 37 10 GLY N N 109.32 0.20 1 - 38 11 ASN H H 7.30 0.02 1 - 39 11 ASN CA C 51.47 0.20 1 - 40 11 ASN CB C 40.44 0.20 1 - 41 11 ASN N N 116.85 0.20 1 - 42 12 THR H H 7.83 0.02 1 - 43 12 THR CA C 61.54 0.20 1 - 44 12 THR CB C 70.26 0.20 1 - 45 12 THR N N 113.07 0.20 1 - 46 13 TYR H H 9.03 0.02 1 - 47 13 TYR CA C 57.12 0.20 1 - 48 13 TYR CB C 42.47 0.20 1 - 49 13 TYR N N 123.73 0.20 1 - 50 14 ARG H H 8.92 0.02 1 - 51 14 ARG CA C 54.75 0.20 1 - 52 14 ARG CB C 31.51 0.20 1 - 53 14 ARG N N 119.58 0.20 1 - 54 15 VAL H H 8.02 0.02 1 - 55 15 VAL CA C 65.28 0.20 1 - 56 15 VAL CB C 31.16 0.20 1 - 57 15 VAL N N 120.20 0.20 1 - 58 16 GLY H H 9.20 0.02 1 - 59 16 GLY CA C 44.38 0.20 1 - 60 16 GLY N N 116.07 0.20 1 - 61 17 ASP H H 8.36 0.02 1 - 62 17 ASP CA C 55.62 0.20 1 - 63 17 ASP CB C 41.52 0.20 1 - 64 17 ASP N N 121.47 0.20 1 - 65 18 THR H H 8.23 0.02 1 - 66 18 THR CA C 59.30 0.20 1 - 67 18 THR CB C 71.40 0.20 1 - 68 18 THR N N 111.88 0.20 1 - 69 19 TYR H H 8.68 0.02 1 - 70 19 TYR CA C 56.28 0.20 1 - 71 19 TYR CB C 39.48 0.20 1 - 72 19 TYR N N 119.79 0.20 1 - 73 20 GLU H H 8.42 0.02 1 - 74 20 GLU CA C 54.43 0.20 1 - 75 20 GLU CB C 31.80 0.20 1 - 76 20 GLU N N 118.24 0.20 1 - 77 21 ARG H H 9.32 0.02 1 - 78 21 ARG HE H 8.06 0.02 0 - 79 21 ARG CA C 52.10 0.20 1 - 80 21 ARG CB C 37.14 0.20 1 - 81 21 ARG N N 122.95 0.20 1 - 82 21 ARG NE N 85.87 0.20 1 - 83 22 PRO CA C 61.45 0.20 1 - 84 22 PRO CB C 31.26 0.20 1 - 85 23 LYS H H 8.77 0.02 1 - 86 23 LYS CA C 57.30 0.20 1 - 87 23 LYS CB C 34.41 0.20 1 - 88 23 LYS N N 123.66 0.20 1 - 89 24 ASP H H 9.45 0.02 1 - 90 24 ASP CA C 56.05 0.20 1 - 91 24 ASP CB C 39.16 0.20 1 - 92 24 ASP N N 127.14 0.20 1 - 93 25 SER H H 8.59 0.02 1 - 94 25 SER CA C 59.94 0.20 1 - 95 25 SER CB C 62.17 0.20 1 - 96 25 SER N N 107.65 0.20 1 - 97 26 MET H H 7.82 0.02 1 - 98 26 MET CA C 53.73 0.20 1 - 99 26 MET CB C 36.36 0.20 1 - 100 26 MET N N 118.30 0.20 1 - 101 27 ILE H H 8.64 0.02 1 - 102 27 ILE CA C 60.34 0.20 1 - 103 27 ILE N N 121.46 0.20 1 - 104 28 TRP H H 8.40 0.02 1 - 105 28 TRP HE1 H 9.87 0.02 1 - 106 28 TRP CA C 55.10 0.20 1 - 107 28 TRP CB C 30.78 0.20 1 - 108 28 TRP N N 124.18 0.20 1 - 109 28 TRP NE1 N 130.63 0.20 1 - 110 29 ASP H H 8.85 0.02 1 - 111 29 ASP CA C 54.32 0.20 1 - 112 29 ASP CB C 41.59 0.20 1 - 113 29 ASP N N 120.97 0.20 1 - 114 30 CYS H H 9.01 0.02 1 - 115 30 CYS CA C 55.14 0.20 1 - 116 30 CYS CB C 46.50 0.20 1 - 117 30 CYS N N 124.01 0.20 1 - 118 31 THR H H 8.84 0.02 1 - 119 31 THR CA C 60.67 0.20 1 - 120 31 THR CB C 72.01 0.20 1 - 121 31 THR N N 115.06 0.20 1 - 122 32 CYS H H 8.58 0.02 1 - 123 32 CYS CA C 54.48 0.20 1 - 124 32 CYS CB C 35.97 0.20 1 - 125 32 CYS N N 122.79 0.20 1 - 126 33 ILE H H 8.86 0.02 1 - 127 33 ILE CA C 61.20 0.20 1 - 128 33 ILE CB C 38.02 0.20 1 - 129 33 ILE N N 131.93 0.20 1 - 130 34 GLY H H 8.83 0.02 1 - 131 34 GLY CA C 47.20 0.20 1 - 132 34 GLY N N 105.84 0.20 1 - 133 35 ALA H H 8.72 0.02 1 - 134 35 ALA CA C 52.98 0.20 1 - 135 35 ALA CB C 17.18 0.20 1 - 136 35 ALA N N 129.06 0.20 1 - 137 36 GLY H H 9.83 0.02 1 - 138 36 GLY CA C 45.76 0.20 1 - 139 36 GLY N N 108.13 0.20 1 - 140 37 ARG H H 7.68 0.02 1 - 141 37 ARG HE H 7.49 0.02 0 - 142 37 ARG CA C 54.49 0.20 1 - 143 37 ARG CB C 31.63 0.20 1 - 144 37 ARG N N 116.87 0.20 1 - 145 37 ARG NE N 85.09 0.20 1 - 146 38 GLY H H 9.45 0.02 1 - 147 38 GLY CA C 47.39 0.20 1 - 148 38 GLY N N 114.17 0.20 1 - 149 39 ARG H H 8.96 0.02 1 - 150 39 ARG CA C 57.57 0.20 1 - 151 39 ARG CB C 30.95 0.20 1 - 152 39 ARG N N 118.49 0.20 1 - 153 40 ILE H H 8.68 0.02 1 - 154 40 ILE CA C 60.59 0.20 1 - 155 40 ILE CB C 42.28 0.20 1 - 156 40 ILE N N 126.43 0.20 1 - 157 41 SER H H 8.53 0.02 1 - 158 41 SER CA C 56.06 0.20 1 - 159 41 SER CB C 64.96 0.20 1 - 160 41 SER N N 120.73 0.20 1 - 161 42 CYS H H 8.88 0.02 1 - 162 42 CYS CA C 55.56 0.20 1 - 163 42 CYS CB C 49.28 0.20 1 - 164 42 CYS N N 123.99 0.20 1 - 165 43 THR H H 9.21 0.02 1 - 166 43 THR CA C 59.81 0.20 1 - 167 43 THR CB C 71.15 0.20 1 - 168 43 THR N N 114.99 0.20 1 - 169 44 ILE H H 8.49 0.02 1 - 170 44 ILE CA C 61.93 0.20 1 - 171 44 ILE CB C 37.79 0.20 1 - 172 44 ILE N N 123.71 0.20 1 - 173 45 ALA H H 8.57 0.02 1 - 174 45 ALA CA C 53.54 0.20 1 - 175 45 ALA CB C 19.41 0.20 1 - 176 45 ALA N N 126.61 0.20 1 - 177 46 ASN H H 8.59 0.02 1 - 178 46 ASN CA C 52.04 0.20 1 - 179 46 ASN CB C 38.47 0.20 1 - 180 46 ASN N N 117.23 0.20 1 - 181 47 ARG H H 7.59 0.02 1 - 182 47 ARG CA C 54.17 0.20 1 - 183 47 ARG CB C 34.91 0.20 1 - 184 47 ARG N N 117.27 0.20 1 - 185 48 CYS H H 8.96 0.02 1 - 186 48 CYS CA C 56.56 0.20 1 - 187 48 CYS CB C 43.61 0.20 1 - 188 48 CYS N N 114.61 0.20 1 - 189 49 HIS H H 9.18 0.02 1 - 190 49 HIS CA C 56.08 0.20 1 - 191 49 HIS N N 121.64 0.20 1 - 192 50 GLU H H 7.83 0.02 1 - 193 50 GLU CA C 56.14 0.20 1 - 194 50 GLU CB C 32.10 0.20 1 - 195 50 GLU N N 123.57 0.20 1 - 196 51 GLY H H 8.94 0.02 1 - 197 51 GLY CA C 46.92 0.20 1 - 198 51 GLY N N 115.21 0.20 1 - 199 52 GLY H H 8.54 0.02 1 - 200 52 GLY CA C 44.97 0.20 1 - 201 52 GLY N N 106.24 0.20 1 - 202 53 GLN H H 7.47 0.02 1 - 203 53 GLN CA C 53.48 0.20 1 - 204 53 GLN CB C 31.30 0.20 1 - 205 53 GLN N N 118.42 0.20 1 - 206 54 SER H H 7.87 0.02 1 - 207 54 SER CA C 56.21 0.20 1 - 208 54 SER CB C 64.40 0.20 1 - 209 54 SER N N 114.56 0.20 1 - 210 55 TYR H H 8.59 0.02 1 - 211 55 TYR CA C 57.21 0.20 1 - 212 55 TYR CB C 41.84 0.20 1 - 213 55 TYR N N 123.68 0.20 1 - 214 56 LYS H H 8.98 0.02 1 - 215 56 LYS CA C 54.98 0.20 1 - 216 56 LYS CB C 33.71 0.20 1 - 217 56 LYS N N 120.59 0.20 1 - 218 57 ILE H H 7.99 0.02 1 - 219 57 ILE CA C 64.05 0.20 1 - 220 57 ILE CB C 37.28 0.20 1 - 221 57 ILE N N 119.15 0.20 1 - 222 58 GLY H H 9.20 0.02 1 - 223 58 GLY CA C 44.72 0.20 1 - 224 58 GLY N N 115.83 0.20 1 - 225 59 ASP H H 8.45 0.02 1 - 226 59 ASP CA C 55.40 0.20 1 - 227 59 ASP CB C 41.67 0.20 1 - 228 59 ASP N N 121.67 0.20 1 - 229 60 THR H H 8.03 0.02 1 - 230 60 THR CA C 59.17 0.20 1 - 231 60 THR CB C 72.45 0.20 1 - 232 60 THR N N 107.59 0.20 1 - 233 61 TRP H H 8.52 0.02 1 - 234 61 TRP HE1 H 9.51 0.02 1 - 235 61 TRP CA C 56.61 0.20 1 - 236 61 TRP CB C 31.76 0.20 1 - 237 61 TRP N N 120.53 0.20 1 - 238 61 TRP NE1 N 128.03 0.20 1 - 239 62 ARG CA C 54.08 0.20 1 - 240 62 ARG CB C 33.24 0.20 1 - 241 63 ARG H H 8.53 0.02 1 - 242 63 ARG CA C 53.18 0.20 1 - 243 63 ARG CB C 30.90 0.20 1 - 244 63 ARG N N 118.16 0.20 1 - 245 64 PRO CA C 62.58 0.20 1 - 246 64 PRO CB C 31.75 0.20 1 - 247 65 HIS H H 8.81 0.02 1 - 248 65 HIS CA C 58.85 0.20 1 - 249 65 HIS CB C 30.94 0.20 1 - 250 65 HIS N N 122.12 0.20 1 - 251 66 GLU H H 8.72 0.02 1 - 252 66 GLU CA C 59.95 0.20 1 - 253 66 GLU CB C 29.37 0.20 1 - 254 66 GLU N N 126.37 0.20 1 - 255 67 THR H H 8.41 0.02 1 - 256 67 THR CA C 62.59 0.20 1 - 257 67 THR CB C 70.36 0.20 1 - 258 67 THR N N 108.36 0.20 1 - 259 68 GLY H H 10.05 0.02 1 - 260 68 GLY CA C 45.49 0.20 1 - 261 68 GLY N N 112.57 0.20 1 - 262 69 GLY H H 8.09 0.02 1 - 263 69 GLY CA C 46.26 0.20 1 - 264 69 GLY N N 106.53 0.20 1 - 265 70 TYR H H 6.66 0.02 1 - 266 70 TYR CA C 54.43 0.20 1 - 267 70 TYR CB C 38.60 0.20 1 - 268 70 TYR N N 113.28 0.20 1 - 269 71 MET H H 8.95 0.02 1 - 270 71 MET CA C 54.17 0.20 1 - 271 71 MET CB C 32.53 0.20 1 - 272 71 MET N N 118.96 0.20 1 - 273 72 LEU H H 8.75 0.02 1 - 274 72 LEU CA C 53.08 0.20 1 - 275 72 LEU CB C 45.67 0.20 1 - 276 72 LEU N N 120.46 0.20 1 - 277 73 GLU H H 9.01 0.02 1 - 278 73 GLU CA C 55.35 0.20 1 - 279 73 GLU CB C 32.95 0.20 1 - 280 73 GLU N N 118.24 0.20 1 - 281 74 CYS H H 9.18 0.02 1 - 282 74 CYS CA C 54.68 0.20 1 - 283 74 CYS CB C 46.40 0.20 1 - 284 74 CYS N N 127.60 0.20 1 - 285 75 VAL CA C 58.68 0.20 1 - 286 76 CYS H H 8.22 0.02 1 - 287 76 CYS CA C 54.52 0.20 1 - 288 76 CYS CB C 37.69 0.20 1 - 289 76 CYS N N 122.15 0.20 1 - 290 77 LEU H H 9.09 0.02 1 - 291 77 LEU CA C 55.76 0.20 1 - 292 77 LEU CB C 43.18 0.20 1 - 293 77 LEU N N 131.27 0.20 1 - 294 78 GLY H H 8.91 0.02 1 - 295 78 GLY CA C 47.07 0.20 1 - 296 78 GLY N N 104.58 0.20 1 - 297 79 ASN H H 8.61 0.02 1 - 298 79 ASN CA C 54.10 0.20 1 - 299 79 ASN CB C 36.69 0.20 1 - 300 79 ASN N N 123.74 0.20 1 - 301 80 GLY H H 8.85 0.02 1 - 302 80 GLY CA C 45.88 0.20 1 - 303 80 GLY N N 104.20 0.20 1 - 304 81 LYS H H 7.65 0.02 1 - 305 81 LYS CA C 55.25 0.20 1 - 306 81 LYS CB C 33.88 0.20 1 - 307 81 LYS N N 116.25 0.20 1 - 308 82 GLY H H 8.95 0.02 1 - 309 82 GLY CA C 47.50 0.20 1 - 310 82 GLY N N 113.09 0.20 1 - 311 83 GLU H H 8.60 0.02 1 - 312 83 GLU CA C 57.14 0.20 1 - 313 83 GLU CB C 30.91 0.20 1 - 314 83 GLU N N 118.41 0.20 1 - 315 84 TRP H H 8.26 0.02 1 - 316 84 TRP HE1 H 10.21 0.02 1 - 317 84 TRP CA C 54.80 0.20 1 - 318 84 TRP CB C 34.28 0.20 1 - 319 84 TRP N N 122.28 0.20 1 - 320 84 TRP NE1 N 130.10 0.20 1 - 321 85 THR H H 8.40 0.02 1 - 322 85 THR CA C 60.23 0.20 1 - 323 85 THR CB C 70.63 0.20 1 - 324 85 THR N N 111.78 0.20 1 - 325 86 CYS H H 8.60 0.02 1 - 326 86 CYS CA C 55.39 0.20 1 - 327 86 CYS CB C 50.20 0.20 1 - 328 86 CYS N N 120.18 0.20 1 - 329 87 LYS H H 8.91 0.02 1 - 330 87 LYS N N 120.52 0.20 1 - 331 88 PRO CA C 63.17 0.20 1 - 332 88 PRO CB C 31.86 0.20 1 - 333 89 ILE H H 7.92 0.02 1 - 334 89 ILE CA C 62.64 0.20 1 - 335 89 ILE CB C 39.97 0.20 1 - 336 89 ILE N N 124.52 0.20 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr15783.str.corr b/train_model/shifts/bmr15783.str.corr deleted file mode 100644 index a63fc5f..0000000 --- a/train_model/shifts/bmr15783.str.corr +++ /dev/null @@ -1,1694 +0,0 @@ -data_15783 - -#Corrected using PDB structure: 2AFGB -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 14 H HA 4.05 4.76 -# 26 G HA 4.22 5.05 -# 28 R HA 4.64 3.84 -# 57 Y HA 4.07 4.98 -#108 G HA 2.68 3.61 -#113 G HA 1.45 3.54 -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 28 R CB 39.30 31.18 -# 40 S CB 48.74 66.44 -# 41 A CB 29.42 19.16 -# 81 R CB 40.63 34.27 -# 83 E CB 45.75 30.81 -#110 C CB 39.36 32.24 -#118 Y CB 32.00 39.11 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.06 2.23 2.04 2.25 0.49 0.15 -# -#bmr15783.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr15783.str file): -#HA CA CB CO N HN -#N/A +2.14 +2.14 +2.25 +0.49 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 +/-0.17 +/-0.22 +/-0.19 +/-0.27 +/-0.06 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.825 0.977 0.970 0.751 0.922 0.811 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.147 0.986 1.089 1.039 1.484 0.324 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -acidic fibroblast growth factor solution structure in the FGF-1-C2A binary complex: key component in the fibroblast growthfactor non-classical pathway -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Mohan Sepuru K. . - 2 Yu Chin . . - - stop_ - - _BMRB_accession_number 15783 - _BMRB_flat_file_name bmr15783.str - _Entry_type new - _Submission_date 2008-05-28 - _Accession_date 2008-05-28 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details . - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 695 - '15N chemical shifts' 132 - '13C chemical shifts' 364 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2009-10-12 original author . - - stop_ - - loop_ - _Related_BMRB_accession_number - _Relationship - - 15785 C2A - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_citations - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title 'Acidic fibroblast growth factor solution structure in the FGF-1-C2A binary complex: key component in the fibroblast growthfactor non-classical pathway' - _Citation_status 'in preparation' - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Sepuru K. M. . - 2 Yu C. . . - - stop_ - - _Journal_abbreviation 'To be published' - _Journal_volume . - _Journal_issue . - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first . - _Page_last . - _Year . - _Details . - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name FGF-1 - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - FGF-1 $FGF-1 - - stop_ - - _System_molecular_weight . - _System_physical_state native - _System_oligomer_state ? - _System_paramagnetic no - _System_thiol_state . - _Database_query_date . - _Details . - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_FGF-1 - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common FGF-1 - _Molecular_mass 15118.163 - _Mol_thiol_state 'all free' - _Details . - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 133 - _Mol_residue_sequence -; -YKKPKLLYCSNGGHFLRILP -DGTVDGTRDRSDQHIQLQLS -AESVGEVYIKSTETGQYLAM -DTDGLLYGSQTPNEECLFLE -RLEENHYNTYISKKHAEKNW -FVGLKKNGSCKRGPRTHYGQ -KAILFLPLPVSSD -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 TYR 2 LYS 3 LYS 4 PRO 5 LYS - 6 LEU 7 LEU 8 TYR 9 CYS 10 SER - 11 ASN 12 GLY 13 GLY 14 HIS 15 PHE - 16 LEU 17 ARG 18 ILE 19 LEU 20 PRO - 21 ASP 22 GLY 23 THR 24 VAL 25 ASP - 26 GLY 27 THR 28 ARG 29 ASP 30 ARG - 31 SER 32 ASP 33 GLN 34 HIS 35 ILE - 36 GLN 37 LEU 38 GLN 39 LEU 40 SER - 41 ALA 42 GLU 43 SER 44 VAL 45 GLY - 46 GLU 47 VAL 48 TYR 49 ILE 50 LYS - 51 SER 52 THR 53 GLU 54 THR 55 GLY - 56 GLN 57 TYR 58 LEU 59 ALA 60 MET - 61 ASP 62 THR 63 ASP 64 GLY 65 LEU - 66 LEU 67 TYR 68 GLY 69 SER 70 GLN - 71 THR 72 PRO 73 ASN 74 GLU 75 GLU - 76 CYS 77 LEU 78 PHE 79 LEU 80 GLU - 81 ARG 82 LEU 83 GLU 84 GLU 85 ASN - 86 HIS 87 TYR 88 ASN 89 THR 90 TYR - 91 ILE 92 SER 93 LYS 94 LYS 95 HIS - 96 ALA 97 GLU 98 LYS 99 ASN 100 TRP - 101 PHE 102 VAL 103 GLY 104 LEU 105 LYS - 106 LYS 107 ASN 108 GLY 109 SER 110 CYS - 111 LYS 112 ARG 113 GLY 114 PRO 115 ARG - 116 THR 117 HIS 118 TYR 119 GLY 120 GLN - 121 LYS 122 ALA 123 ILE 124 LEU 125 PHE - 126 LEU 127 PRO 128 LEU 129 PRO 130 VAL - 131 SER 132 SER 133 ASP - - stop_ - - _Sequence_homology_query_date . - _Sequence_homology_query_revised_last_date . - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $FGF-1 Human 9606 Eukaryota Metazoa Homo spiens - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $FGF-1 'recombinant technology' . Escherichia coli BL21(DE3) pET20 - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample - _Saveframe_category sample - - _Sample_type solution - _Details '25mM Phosphate buffer; 90%H20, 10% D20' - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $FGF-1 1.0 mM 'natural abundance' - 'Phosphate buffer' 25 mM . - H2O 90 % 'natural abundance' - D2O 10 % . - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_ARIA - _Saveframe_category software - - _Name ARIA - _Version 1.2 - - loop_ - _Vendor - _Address - _Electronic_address - - 'Linge, O'Donoghue and Nilges' . . - - stop_ - - loop_ - _Task - - 'structure solution' - - stop_ - - _Details . - -save_ - - -save_SPARKY - _Saveframe_category software - - _Name SPARKY - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - Goddard . . - - stop_ - - loop_ - _Task - - 'chemical shift assignment' - 'peak picking' - - stop_ - - _Details . - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model AV600 - _Field_strength 600 - _Details . - -save_ - - -save_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model AV800 - _Field_strength 800 - _Details . - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_3D_15N-separated_NOESY_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name 3D_15N-separated_NOESY - _Sample_label $sample - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - 'ionic strength' 50 . mM - pH 6.0 . pH - pressure 1 . atm - temperature 298 . K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 - DSS C 13 'methyl protons' ppm 0.00 n/a indirect . . . 0.251449530 - DSS N 15 'methyl protons' ppm 0.00 n/a indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# The values other than 1 are used for those atoms with different # -# chemical shifts that cannot be assigned to stereospecific atoms # -# or to specific residues or chains. # -# # -# Index Value Definition # -# # -# 1 Unique (including isolated methyl protons, # -# geminal atoms, and geminal methyl # -# groups with identical chemical shifts) # -# (e.g. ILE HD11, HD12, HD13 protons) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups (e.g. ASP HB2 and HB3 # -# protons, LEU CD1 and CD2 carbons, or # -# LEU HD11, HD12, HD13 and HD21, HD22, # -# HD23 methyl protons) # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. TYR HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. LYS HG and # -# HD protons or TRP HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # -# 6 Intermolecular ambiguities (e.g. ASP 31 CA # -# in monomer 1 and ASP 31 CA in monomer 2 # -# of an asymmetrical homodimer, duplex # -# DNA assignments, or other assignments # -# that may apply to atoms in one or more # -# molecule in the molecular assembly) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### -save_chemical_shift_set - _Saveframe_category assigned_chemical_shifts - - _Details 'Derived from the file: /home/krishna/FGF/run30/data/15N/15N.ppm' - - loop_ - _Software_label - - $SPARKY - - stop_ - - loop_ - _Experiment_label - - 3D_15N-separated_NOESY - - stop_ - - loop_ - _Sample_label - - $sample - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name FGF-1 - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 TYR H H 8.42 0.0 . - 2 1 TYR N N 121.09 0.0 . - 3 1 TYR CA C 57.58 0.0 . - 4 1 TYR C C 176.48 0.0 . - 5 1 TYR HA H 4.70 0.0 . - 6 1 TYR HB3 H 3.36 0.0 . - 7 1 TYR HB2 H 2.93 0.0 . - 8 1 TYR HD1 H 7.10 0.0 . - 9 1 TYR HD2 H 7.10 0.0 . - 10 1 TYR HE1 H 6.89 0.0 . - 11 1 TYR HE2 H 6.89 0.0 . - 12 2 LYS H H 7.96 0.0 . - 13 2 LYS N N 120.49 0.0 . - 14 2 LYS CA C 54.05 0.0 . - 15 2 LYS C C 176.55 0.0 . - 16 2 LYS HA H 4.27 0.0 . - 17 2 LYS HB2 H 1.89 0.0 . - 18 3 LYS H H 7.96 0.0 . - 19 3 LYS N N 120.13 0.0 . - 20 3 LYS CA C 54.04 0.0 . - 21 3 LYS HA H 4.60 0.0 . - 22 3 LYS HB3 H 1.77 0.0 . - 23 3 LYS HB2 H 1.60 0.0 . - 24 4 PRO CA C 62.83 0.0 . - 25 4 PRO C C 174.61 0.0 . - 26 4 PRO CB C 32.77 0.0 . - 27 4 PRO HA H 4.72 0.0 . - 28 4 PRO HB3 H 2.17 0.0 . - 29 5 LYS H H 9.36 0.0 . - 30 5 LYS N N 119.59 0.0 . - 31 5 LYS CA C 53.58 0.0 . - 32 5 LYS CB C 37.08 0.0 . - 33 5 LYS C C 174.03 0.0 . - 34 5 LYS HA H 5.06 0.0 . - 35 5 LYS HB3 H 1.83 0.0 . - 36 5 LYS HB2 H 1.51 0.0 . - 37 6 LEU H H 8.94 0.0 . - 38 6 LEU N N 117.89 0.0 . - 39 6 LEU CA C 52.40 0.0 . - 40 6 LEU CB C 43.61 0.0 . - 41 6 LEU C C 176.93 0.0 . - 42 6 LEU HA H 4.98 0.0 . - 43 6 LEU HB3 H 1.81 0.0 . - 44 6 LEU HB2 H 1.64 0.0 . - 45 6 LEU HD1 H 0.77 0.0 . - 46 6 LEU HD2 H 0.65 0.0 . - 47 7 LEU H H 10.30 0.0 . - 48 7 LEU N N 125.49 0.0 . - 49 7 LEU CA C 55.73 0.0 . - 50 7 LEU C C 174.54 0.0 . - 51 7 LEU HA H 5.08 0.0 . - 52 7 LEU HB3 H 1.65 0.0 . - 53 7 LEU HB2 H 1.33 0.0 . - 54 7 LEU HD1 H 0.62 0.0 . - 55 7 LEU HD2 H 0.53 0.0 . - 56 7 LEU HG H 1.46 0.0 . - 57 8 TYR H H 8.48 0.0 . - 58 8 TYR N N 125.49 0.0 . - 59 8 TYR CA C 56.90 0.0 . - 60 8 TYR CB C 40.13 0.0 . - 61 8 TYR C C 173.52 0.0 . - 62 8 TYR HA H 4.59 0.0 . - 63 8 TYR HB3 H 3.40 0.0 . - 64 8 TYR HB2 H 2.92 0.0 . - 65 9 CYS H H 9.23 0.0 . - 66 9 CYS N N 130.60 0.0 . - 67 9 CYS CA C 57.73 0.0 . - 68 9 CYS CB C 29.00 0.0 . - 69 9 CYS C C 174.87 0.0 . - 70 9 CYS HA H 4.16 0.0 . - 71 9 CYS HB2 H 2.58 0.0 . - 72 9 CYS HB3 H 2.58 0.0 . - 73 9 CYS HB2 H 2.52 0.0 . - 74 10 SER H H 8.17 0.0 . - 75 10 SER N N 123.09 0.0 . - 76 10 SER CA C 59.99 0.0 . - 77 10 SER CB C 63.96 0.0 . - 78 10 SER C C 174.46 0.0 . - 79 10 SER HA H 3.92 0.0 . - 80 10 SER HB2 H 3.90 0.0 . - 81 11 ASN H H 7.45 0.0 . - 82 11 ASN N N 120.04 0.0 . - 83 11 ASN CA C 54.57 0.0 . - 84 11 ASN HA H 4.36 0.0 . - 85 11 ASN HB2 H 4.36 0.0 . - 86 12 GLY C C 174.06 0.0 . - 87 12 GLY CA C 44.05 0.0 . - 88 12 GLY HA3 H 3.93 0.0 . - 89 12 GLY H H 7.10 0.0 . - 90 12 GLY N N 109.79 0.0 . - 91 13 GLY H H 7.10 0.0 . - 92 13 GLY N N 109.79 0.0 . - 93 13 GLY CA C 46.41 0.0 . - 94 13 GLY C C 172.70 0.0 . - 95 13 GLY HA2 H 3.60 0.0 . - 96 13 GLY HA3 H 3.20 0.0 . - 97 14 HIS H H 6.30 0.0 . - 98 14 HIS N N 114.09 0.0 . - 99 14 HIS CA C 56.46 0.0 . - 100 14 HIS CB C 33.93 0.0 . - 101 14 HIS C C 173.54 0.0 . - 102 14 HIS HA H 4.10 0.0 . - 103 14 HIS HB3 H 2.65 0.0 . - 104 14 HIS HB2 H 2.49 0.0 . - 105 15 PHE H H 9.30 0.0 . - 106 15 PHE N N 121.19 0.0 . - 107 15 PHE CA C 56.41 0.0 . - 108 15 PHE CB C 39.77 0.0 . - 109 15 PHE C C 176.19 0.0 . - 110 15 PHE HA H 5.39 0.0 . - 111 15 PHE HB3 H 3.55 0.0 . - 112 15 PHE HB2 H 2.94 0.0 . - 113 16 LEU H H 8.48 0.0 . - 114 16 LEU N N 125.19 0.0 . - 115 16 LEU CA C 56.58 0.0 . - 116 16 LEU C C 174.01 0.0 . - 117 16 LEU CB C 43.44 0.0 . - 118 16 LEU HA H 4.39 0.0 . - 119 16 LEU HB3 H 1.90 0.0 . - 120 16 LEU HB2 H 1.38 0.0 . - 121 17 ARG H H 9.34 0.0 . - 122 17 ARG N N 127.47 0.0 . - 123 17 ARG CA C 55.44 0.0 . - 124 17 ARG CB C 34.76 0.0 . - 125 17 ARG C C 173.56 0.0 . - 126 17 ARG HA H 4.71 0.0 . - 127 17 ARG HB3 H 2.59 0.0 . - 128 17 ARG HB2 H 1.24 0.0 . - 129 17 ARG HG3 H 1.50 0.0 . - 130 17 ARG HG2 H 1.23 0.0 . - 131 17 ARG HD3 H 3.42 0.0 . - 132 17 ARG HD2 H 3.20 0.0 . - 133 18 ILE H H 6.99 0.0 . - 134 18 ILE N N 121.46 0.0 . - 135 18 ILE CA C 60.04 0.0 . - 136 18 ILE C C 176.00 0.0 . - 137 18 ILE HA H 4.56 0.0 . - 138 18 ILE HB H 1.65 0.0 . - 139 18 ILE HG2 H 0.64 0.0 . - 140 19 LEU H H 8.94 0.0 . - 141 19 LEU N N 128.59 0.0 . - 142 19 LEU CA C 53.56 0.0 . - 143 20 PRO CA C 64.85 0.0 . - 144 20 PRO CB C 31.66 0.0 . - 145 20 PRO C C 176.22 0.0 . - 146 20 PRO HA H 4.32 0.0 . - 147 20 PRO HB3 H 2.34 0.0 . - 148 20 PRO HB2 H 1.97 0.0 . - 149 20 PRO HG2 H 1.94 0.0 . - 150 20 PRO HD2 H 3.67 0.0 . - 151 21 ASP H H 7.42 0.0 . - 152 21 ASP N N 114.49 0.0 . - 153 21 ASP CA C 53.50 0.0 . - 154 21 ASP CB C 39.56 0.0 . - 155 21 ASP C C 176.82 0.0 . - 156 21 ASP HA H 4.51 0.0 . - 157 21 ASP HB3 H 3.09 0.0 . - 158 21 ASP HB2 H 2.61 0.0 . - 159 22 GLY H H 8.40 0.0 . - 160 22 GLY N N 109.59 0.0 . - 161 22 GLY CA C 45.30 0.0 . - 162 22 GLY C C 174.82 0.0 . - 163 22 GLY HA3 H 4.63 0.0 . - 164 22 GLY HA2 H 3.84 0.0 . - 165 23 THR H H 7.89 0.0 . - 166 23 THR N N 117.29 0.0 . - 167 23 THR CA C 63.44 0.0 . - 168 23 THR CB C 69.59 0.0 . - 169 23 THR C C 172.42 0.0 . - 170 23 THR HA H 4.49 0.0 . - 171 23 THR HB H 4.21 0.0 . - 172 23 THR HG2 H 1.15 0.0 . - 173 24 VAL H H 7.79 0.0 . - 174 24 VAL N N 123.59 0.0 . - 175 24 VAL CA C 60.34 0.0 . - 176 24 VAL CB C 33.99 0.0 . - 177 24 VAL C C 173.88 0.0 . - 178 24 VAL HA H 5.08 0.0 . - 179 24 VAL HB H 1.60 0.0 . - 180 24 VAL HG1 H 0.83 0.0 . - 181 25 ASP H H 8.91 0.0 . - 182 25 ASP N N 131.69 0.0 . - 183 25 ASP CA C 52.99 0.0 . - 184 25 ASP CB C 40.87 0.0 . - 185 25 ASP C C 172.54 0.0 . - 186 25 ASP HA H 4.31 0.0 . - 187 25 ASP HB3 H 3.02 0.0 . - 188 25 ASP HB2 H 2.73 0.0 . - 189 26 GLY H H 7.89 0.0 . - 190 26 GLY N N 102.99 0.0 . - 191 26 GLY CA C 44.20 0.0 . - 192 26 GLY C C 172.23 0.0 . - 193 26 GLY HA3 H 5.53 0.0 . - 194 26 GLY HA2 H 3.02 0.0 . - 195 27 THR H H 8.53 0.0 . - 196 27 THR N N 113.19 0.0 . - 197 27 THR CA C 58.88 0.0 . - 198 27 THR CB C 69.46 0.0 . - 199 27 THR C C 172.81 0.0 . - 200 27 THR HA H 5.19 0.0 . - 201 27 THR HB H 3.99 0.0 . - 202 27 THR HG2 H 1.34 0.0 . - 203 28 ARG H H 8.99 0.0 . - 204 28 ARG N N 127.99 0.0 . - 205 28 ARG CA C 57.08 0.0 . - 206 28 ARG CB C 39.40 0.0 . - 207 28 ARG C C 175.70 0.0 . - 208 28 ARG HA H 4.69 0.0 . - 209 28 ARG HB3 H 2.08 0.0 . - 210 28 ARG HB2 H 1.74 0.0 . - 211 29 ASP H H 8.32 0.0 . - 212 29 ASP N N 121.49 0.0 . - 213 29 ASP CA C 52.92 0.0 . - 214 29 ASP C C 174.53 0.0 . - 215 29 ASP HA H 4.66 0.0 . - 216 29 ASP HB3 H 3.22 0.0 . - 217 29 ASP HB2 H 2.67 0.0 . - 218 30 ARG H H 8.34 0.0 . - 219 30 ARG N N 126.59 0.0 . - 220 30 ARG CA C 57.06 0.0 . - 221 30 ARG CB C 30.51 0.0 . - 222 30 ARG C C 175.71 0.0 . - 223 30 ARG HA H 3.59 0.0 . - 224 30 ARG HB3 H 1.78 0.0 . - 225 30 ARG HG2 H 1.45 0.0 . - 226 30 ARG HD2 H 3.12 0.0 . - 227 31 SER H H 8.38 0.0 . - 228 31 SER N N 114.09 0.0 . - 229 31 SER CA C 58.06 0.0 . - 230 31 SER CB C 63.95 0.0 . - 231 31 SER C C 174.01 0.0 . - 232 31 SER HA H 4.40 0.0 . - 233 31 SER HB3 H 4.03 0.0 . - 234 31 SER HB2 H 4.03 0.0 . - 235 32 ASP H H 7.11 0.0 . - 236 32 ASP N N 125.49 0.0 . - 237 32 ASP CA C 55.25 0.0 . - 238 32 ASP CB C 43.72 0.0 . - 239 32 ASP C C 176.75 0.0 . - 240 32 ASP HA H 4.28 0.0 . - 241 32 ASP HB3 H 2.77 0.0 . - 242 32 ASP HB2 H 2.71 0.0 . - 243 33 GLN H H 8.78 0.0 . - 244 33 GLN N N 125.19 0.0 . - 245 33 GLN CA C 57.27 0.0 . - 246 33 GLN CB C 28.74 0.0 . - 247 33 GLN C C 177.15 0.0 . - 248 33 GLN HA H 4.06 0.0 . - 249 33 GLN HB3 H 1.64 0.0 . - 250 33 GLN HB2 H 1.52 0.0 . - 251 33 GLN HG2 H 2.10 0.0 . - 252 33 GLN NE2 N 112.00 0.0 . - 253 33 GLN HE21 H 7.36 0.0 . - 254 33 GLN HE22 H 6.66 0.0 . - 255 34 HIS H H 9.68 0.0 . - 256 34 HIS N N 117.19 0.0 . - 257 34 HIS CA C 57.88 0.0 . - 258 34 HIS CB C 28.20 0.0 . - 259 34 HIS C C 174.56 0.0 . - 260 34 HIS HA H 4.88 0.0 . - 261 34 HIS HB3 H 3.96 0.0 . - 262 34 HIS HB2 H 3.04 0.0 . - 263 35 ILE H H 6.71 0.0 . - 264 35 ILE N N 109.09 0.0 . - 265 35 ILE CA C 60.53 0.0 . - 266 35 ILE CB C 38.13 0.0 . - 267 35 ILE C C 174.50 0.0 . - 268 35 ILE HA H 5.11 0.0 . - 269 35 ILE HB H 2.43 0.0 . - 270 35 ILE HG2 H 0.83 0.0 . - 271 35 ILE HG12 H 1.11 0.0 . - 272 35 ILE HD1 H 0.54 0.0 . - 273 36 GLN H H 7.15 0.0 . - 274 36 GLN N N 120.51 0.0 . - 275 36 GLN CA C 57.25 0.0 . - 276 36 GLN CB C 27.33 0.0 . - 277 36 GLN C C 175.21 0.0 . - 278 36 GLN HA H 4.26 0.0 . - 279 36 GLN HB3 H 2.11 0.0 . - 280 36 GLN HB2 H 1.88 0.0 . - 281 36 GLN NE2 N 110.10 0.0 . - 282 36 GLN HE21 H 7.44 0.0 . - 283 36 GLN HE22 H 6.63 0.0 . - 284 36 GLN HG2 H 2.08 0.0 . - 285 37 LEU H H 9.11 0.0 . - 286 37 LEU N N 128.09 0.0 . - 287 37 LEU CA C 53.47 0.0 . - 288 37 LEU CB C 44.30 0.0 . - 289 37 LEU C C 175.13 0.0 . - 290 37 LEU HA H 5.32 0.0 . - 291 37 LEU HB3 H 1.60 0.0 . - 292 37 LEU HB2 H 1.05 0.0 . - 293 37 LEU HD1 H 0.72 0.0 . - 294 37 LEU HD2 H 0.59 0.0 . - 295 38 GLN H H 9.56 0.0 . - 296 38 GLN N N 121.08 0.0 . - 297 38 GLN CA C 53.95 0.0 . - 298 38 GLN CB C 31.40 0.0 . - 299 38 GLN C C 174.93 0.0 . - 300 38 GLN HA H 4.62 0.0 . - 301 38 GLN HB3 H 1.87 0.0 . - 302 38 GLN HB2 H 1.79 0.0 . - 303 38 GLN HG2 H 2.04 0.0 . - 304 39 LEU H H 8.93 0.0 . - 305 39 LEU N N 132.19 0.0 . - 306 39 LEU CA C 55.20 0.0 . - 307 39 LEU C C 176.86 0.0 . - 308 39 LEU HA H 5.51 0.0 . - 309 39 LEU HB3 H 1.67 0.0 . - 310 39 LEU HB2 H 1.57 0.0 . - 311 39 LEU HD1 H 0.89 0.0 . - 312 39 LEU HD2 H 0.78 0.0 . - 313 40 SER H H 8.57 0.0 . - 314 40 SER N N 116.39 0.0 . - 315 40 SER CA C 57.06 0.0 . - 316 40 SER CB C 48.83 0.0 . - 317 40 SER C C 172.30 0.0 . - 318 40 SER HA H 4.68 0.0 . - 319 40 SER HB3 H 3.87 0.0 . - 320 40 SER HB2 H 3.81 0.0 . - 321 41 ALA H H 8.36 0.0 . - 322 41 ALA N N 126.39 0.0 . - 323 41 ALA CA C 51.45 0.0 . - 324 41 ALA CB C 29.51 0.0 . - 325 41 ALA C C 177.61 0.0 . - 326 41 ALA HA H 5.02 0.0 . - 327 41 ALA HB H 1.34 0.0 . - 328 42 GLU H H 8.48 0.0 . - 329 42 GLU N N 125.89 0.0 . - 330 42 GLU CA C 56.75 0.0 . - 331 42 GLU CB C 30.32 0.0 . - 332 42 GLU C C 176.27 0.0 . - 333 42 GLU HA H 4.44 0.0 . - 334 42 GLU HB3 H 2.20 0.0 . - 335 42 GLU HB2 H 1.81 0.0 . - 336 42 GLU HG3 H 2.32 0.0 . - 337 42 GLU HG2 H 2.20 0.0 . - 338 43 SER H H 8.02 0.0 . - 339 43 SER N N 114.39 0.0 . - 340 43 SER CA C 57.15 0.0 . - 341 43 SER CB C 63.83 0.0 . - 342 43 SER C C 173.37 0.0 . - 343 43 SER HA H 4.52 0.0 . - 344 43 SER HB3 H 3.81 0.0 . - 345 43 SER HB2 H 3.72 0.0 . - 346 44 VAL H H 8.11 0.0 . - 347 44 VAL N N 121.59 0.0 . - 348 44 VAL CA C 64.98 0.0 . - 349 44 VAL CB C 31.13 0.0 . - 350 44 VAL C C 177.79 0.0 . - 351 44 VAL HA H 3.87 0.0 . - 352 44 VAL HB H 2.06 0.0 . - 353 44 VAL HG1 H 1.15 0.0 . - 354 44 VAL HG2 H 1.08 0.0 . - 355 45 GLY H H 8.81 0.0 . - 356 45 GLY N N 116.04 0.0 . - 357 45 GLY CA C 45.69 0.0 . - 358 45 GLY C C 173.20 0.0 . - 359 45 GLY HA3 H 4.30 0.0 . - 360 45 GLY HA2 H 4.00 0.0 . - 361 46 GLU H H 7.99 0.0 . - 362 46 GLU N N 121.69 0.0 . - 363 46 GLU CA C 54.89 0.0 . - 364 46 GLU CB C 31.57 0.0 . - 365 46 GLU C C 175.84 0.0 . - 366 46 GLU HA H 5.44 0.0 . - 367 46 GLU HB3 H 1.84 0.0 . - 368 46 GLU HB2 H 1.82 0.0 . - 369 46 GLU HG3 H 2.15 0.0 . - 370 46 GLU HG2 H 2.09 0.0 . - 371 47 VAL H H 9.56 0.0 . - 372 47 VAL N N 116.89 0.0 . - 373 47 VAL CA C 58.98 0.0 . - 374 47 VAL CB C 35.85 0.0 . - 375 47 VAL C C 175.21 0.0 . - 376 47 VAL HA H 5.50 0.0 . - 377 47 VAL HB H 2.30 0.0 . - 378 47 VAL HG1 H 0.98 0.0 . - 379 47 VAL HG2 H 0.87 0.0 . - 380 48 TYR H H 8.41 0.0 . - 381 48 TYR N N 117.89 0.0 . - 382 48 TYR CA C 56.47 0.0 . - 383 48 TYR CB C 41.43 0.0 . - 384 48 TYR C C 175.68 0.0 . - 385 48 TYR HA H 5.29 0.0 . - 386 48 TYR HB3 H 3.29 0.0 . - 387 48 TYR HB2 H 3.04 0.0 . - 388 49 ILE H H 10.53 0.0 . - 389 49 ILE N N 123.59 0.0 . - 390 49 ILE CA C 61.71 0.0 . - 391 49 ILE CB C 42.64 0.0 . - 392 49 ILE C C 173.11 0.0 . - 393 49 ILE HA H 4.34 0.0 . - 394 49 ILE HB H 1.65 0.0 . - 395 49 ILE HG13 H 1.23 0.0 . - 396 49 ILE HG12 H 0.49 0.0 . - 397 49 ILE HD1 H -0.17 0.0 . - 398 50 LYS H H 8.51 0.0 . - 399 50 LYS N N 126.29 0.0 . - 400 50 LYS CA C 53.32 0.0 . - 401 50 LYS CB C 36.95 0.0 . - 402 50 LYS C C 176.01 0.0 . - 403 50 LYS HA H 4.99 0.0 . - 404 50 LYS HB3 H 1.30 0.0 . - 405 50 LYS HB2 H 1.11 0.0 . - 406 50 LYS HG3 H 0.86 0.0 . - 407 50 LYS HG2 H 0.40 0.0 . - 408 50 LYS HD2 H 1.30 0.0 . - 409 50 LYS HE3 H 2.60 0.0 . - 410 50 LYS HE2 H 2.50 0.0 . - 411 51 SER H H 8.92 0.0 . - 412 51 SER N N 118.07 0.0 . - 413 51 SER CA C 57.18 0.0 . - 414 51 SER CB C 63.20 0.0 . - 415 51 SER C C 177.34 0.0 . - 416 51 SER HA H 4.67 0.0 . - 417 51 SER HB3 H 3.88 0.0 . - 418 51 SER HB2 H 3.88 0.0 . - 419 52 THR H H 8.34 0.0 . - 420 52 THR N N 123.69 0.0 . - 421 52 THR CA C 64.93 0.0 . - 422 52 THR CB C 67.75 0.0 . - 423 52 THR C C 175.82 0.0 . - 424 52 THR HA H 4.00 0.0 . - 425 52 THR HB H 4.19 0.0 . - 426 52 THR HG2 H 1.45 0.0 . - 427 53 GLU H H 8.31 0.0 . - 428 53 GLU N N 122.49 0.0 . - 429 53 GLU CA C 58.03 0.0 . - 430 53 GLU CB C 30.50 0.0 . - 431 53 GLU C C 177.58 0.0 . - 432 53 GLU HA H 4.31 0.0 . - 433 53 GLU HB3 H 2.21 0.0 . - 434 53 GLU HB2 H 1.91 0.0 . - 435 54 THR H H 7.72 0.0 . - 436 54 THR N N 103.59 0.0 . - 437 54 THR CA C 60.69 0.0 . - 438 54 THR CB C 71.17 0.0 . - 439 54 THR C C 176.20 0.0 . - 440 54 THR HA H 4.68 0.0 . - 441 54 THR HB H 4.53 0.0 . - 442 54 THR HG2 H 1.18 0.0 . - 443 55 GLY H H 7.64 0.0 . - 444 55 GLY N N 111.19 0.0 . - 445 55 GLY CA C 45.73 0.0 . - 446 55 GLY HA3 H 4.15 0.0 . - 447 55 GLY HA2 H 3.59 0.0 . - 448 55 GLY C C 172.95 0.0 . - 449 56 GLN H H 7.21 0.0 . - 450 56 GLN N N 116.19 0.0 . - 451 56 GLN CA C 56.04 0.0 . - 452 56 GLN CB C 32.59 0.0 . - 453 56 GLN C C 174.40 0.0 . - 454 56 GLN HA H 4.31 0.0 . - 455 56 GLN HB2 H 1.59 0.0 . - 456 56 GLN HB3 H 1.59 0.0 . - 457 56 GLN NE2 N 106.60 0.0 . - 458 56 GLN HE21 H 7.02 0.0 . - 459 56 GLN HE22 H 6.38 0.0 . - 460 57 TYR H H 9.25 0.0 . - 461 57 TYR N N 119.89 0.0 . - 462 57 TYR CA C 55.49 0.0 . - 463 57 TYR CB C 42.60 0.0 . - 464 57 TYR C C 175.57 0.0 . - 465 57 TYR HA H 4.13 0.0 . - 466 57 TYR HB3 H 3.16 0.0 . - 467 57 TYR HB2 H 2.81 0.0 . - 468 58 LEU H H 9.13 0.0 . - 469 58 LEU N N 124.09 0.0 . - 470 58 LEU CA C 55.39 0.0 . - 471 58 LEU CB C 42.60 0.0 . - 472 58 LEU C C 174.57 0.0 . - 473 58 LEU HA H 4.13 0.0 . - 474 58 LEU HB3 H 1.94 0.0 . - 475 58 LEU HB2 H 1.04 0.0 . - 476 58 LEU HD1 H 0.43 0.0 . - 477 58 LEU HG H 1.73 0.0 . - 478 59 ALA H H 8.66 0.0 . - 479 59 ALA N N 127.44 0.0 . - 480 59 ALA CA C 50.59 0.0 . - 481 59 ALA CB C 23.40 0.0 . - 482 59 ALA C C 174.98 0.0 . - 483 59 ALA HA H 5.12 0.0 . - 484 59 ALA HB H 0.61 0.0 . - 485 60 MET H H 7.52 0.0 . - 486 60 MET N N 117.10 0.0 . - 487 60 MET CA C 54.39 0.0 . - 488 60 MET CB C 37.18 0.0 . - 489 60 MET C C 176.01 0.0 . - 490 60 MET HA H 5.53 0.0 . - 491 60 MET HB3 H 2.38 0.0 . - 492 60 MET HB2 H 2.19 0.0 . - 493 60 MET HG3 H 2.79 0.0 . - 494 60 MET HG2 H 2.20 0.0 . - 495 61 ASP H H 9.16 0.0 . - 496 61 ASP N N 128.94 0.0 . - 497 61 ASP CA C 53.62 0.0 . - 498 61 ASP CB C 41.48 0.0 . - 499 61 ASP C C 178.05 0.0 . - 500 61 ASP HA H 5.05 0.0 . - 501 61 ASP HB3 H 3.59 0.0 . - 502 61 ASP HB2 H 2.87 0.0 . - 503 62 THR H H 7.97 0.0 . - 504 62 THR N N 108.30 0.0 . - 505 62 THR CA C 64.76 0.0 . - 506 62 THR CB C 69.09 0.0 . - 507 62 THR C C 174.61 0.0 . - 508 62 THR HA H 4.13 0.0 . - 509 62 THR HB H 4.50 0.0 . - 510 62 THR HG2 H 1.66 0.0 . - 511 63 ASP H H 8.33 0.0 . - 512 63 ASP N N 120.33 0.0 . - 513 63 ASP CA C 54.00 0.0 . - 514 63 ASP CB C 41.32 0.0 . - 515 63 ASP C C 176.69 0.0 . - 516 63 ASP HA H 4.96 0.0 . - 517 63 ASP HB3 H 2.75 0.0 . - 518 63 ASP HB2 H 2.77 0.0 . - 519 64 GLY H H 8.26 0.0 . - 520 64 GLY N N 109.64 0.0 . - 521 64 GLY CA C 45.06 0.0 . - 522 64 GLY C C 173.50 0.0 . - 523 64 GLY HA3 H 3.65 0.0 . - 524 64 GLY HA2 H 3.40 0.0 . - 525 65 LEU H H 8.64 0.0 . - 526 65 LEU N N 123.63 0.0 . - 527 65 LEU CA C 54.36 0.0 . - 528 65 LEU CB C 42.70 0.0 . - 529 65 LEU C C 176.76 0.0 . - 530 65 LEU HA H 4.53 0.0 . - 531 65 LEU HB3 H 2.05 0.0 . - 532 65 LEU HB2 H 1.57 0.0 . - 533 65 LEU HD1 H 1.14 0.0 . - 534 65 LEU HD2 H 0.99 0.0 . - 535 65 LEU HG H 2.45 0.0 . - 536 66 LEU H H 7.43 0.0 . - 537 66 LEU N N 124.99 0.0 . - 538 66 LEU CA C 53.77 0.0 . - 539 66 LEU CB C 42.61 0.0 . - 540 66 LEU C C 176.32 0.0 . - 541 66 LEU HA H 5.71 0.0 . - 542 66 LEU HB3 H 1.14 0.0 . - 543 66 LEU HB2 H 1.43 0.0 . - 544 66 LEU HD1 H 1.42 0.0 . - 545 66 LEU HD2 H 1.02 0.0 . - 546 66 LEU HG H 2.16 0.0 . - 547 67 TYR H H 9.24 0.0 . - 548 67 TYR N N 120.85 0.0 . - 549 67 TYR CA C 56.21 0.0 . - 550 67 TYR CB C 41.04 0.0 . - 551 67 TYR C C 171.89 0.0 . - 552 67 TYR HA H 5.02 0.0 . - 553 67 TYR HB2 H 3.11 0.0 . - 554 68 GLY H H 8.93 0.0 . - 555 68 GLY N N 106.14 0.0 . - 556 68 GLY CA C 43.71 0.0 . - 557 68 GLY C C 172.81 0.0 . - 558 68 GLY HA2 H 4.68 0.0 . - 559 69 SER H H 9.61 0.0 . - 560 69 SER N N 120.59 0.0 . - 561 69 SER CA C 55.88 0.0 . - 562 69 SER CB C 65.18 0.0 . - 563 69 SER C C 176.47 0.0 . - 564 69 SER HA H 4.97 0.0 . - 565 69 SER HB3 H 3.92 0.0 . - 566 69 SER HB2 H 3.55 0.0 . - 567 70 GLN H H 9.34 0.0 . - 568 70 GLN N N 127.83 0.0 . - 569 70 GLN CA C 58.28 0.0 . - 570 70 GLN CB C 29.23 0.0 . - 571 70 GLN C C 175.50 0.0 . - 572 70 GLN HA H 4.29 0.0 . - 573 70 GLN HB3 H 2.33 0.0 . - 574 70 GLN HB2 H 2.22 0.0 . - 575 70 GLN NE2 N 112.20 0.0 . - 576 70 GLN HE21 H 7.36 0.0 . - 577 70 GLN HE22 H 6.86 0.0 . - 578 70 GLN HG3 H 2.67 0.0 . - 579 70 GLN HG2 H 2.54 0.0 . - 580 71 THR H H 7.53 0.0 . - 581 71 THR N N 108.59 0.0 . - 582 71 THR CA C 57.34 0.0 . - 583 71 THR HA H 4.78 0.0 . - 584 71 THR HB H 4.15 0.0 . - 585 72 PRO CA C 62.19 0.0 . - 586 72 PRO CB C 28.82 0.0 . - 587 72 PRO C C 175.17 0.0 . - 588 72 PRO HA H 4.17 0.0 . - 589 72 PRO HB3 H 1.31 0.0 . - 590 72 PRO HB2 H 0.33 0.0 . - 591 73 ASN H H 7.32 0.0 . - 592 73 ASN N N 119.69 0.0 . - 593 73 ASN CA C 52.13 0.0 . - 594 74 GLU H H 9.03 0.0 . - 595 74 GLU CA C 59.27 0.0 . - 596 74 GLU CB C 29.14 0.0 . - 597 74 GLU C C 178.61 0.0 . - 598 74 GLU HA H 4.13 0.0 . - 599 74 GLU HB3 H 2.12 0.0 . - 600 74 GLU HB2 H 2.12 0.0 . - 601 74 GLU HG2 H 2.53 0.0 . - 602 74 GLU HG3 H 2.53 0.0 . - 603 75 GLU H H 8.57 0.0 . - 604 75 GLU N N 119.69 0.0 . - 605 75 GLU CA C 58.48 0.0 . - 606 75 GLU CB C 28.17 0.0 . - 607 75 GLU C C 176.12 0.0 . - 608 75 GLU HA H 4.21 0.0 . - 609 75 GLU HB3 H 2.63 0.0 . - 610 75 GLU HB2 H 2.47 0.0 . - 611 75 GLU HG3 H 2.62 0.0 . - 612 75 GLU HG2 H 2.43 0.0 . - 613 76 CYS H H 7.73 0.0 . - 614 76 CYS N N 114.29 0.0 . - 615 76 CYS CA C 57.77 0.0 . - 616 76 CYS CB C 28.17 0.0 . - 617 76 CYS C C 173.10 0.0 . - 618 76 CYS HA H 5.43 0.0 . - 619 76 CYS HB3 H 3.71 0.0 . - 620 76 CYS HB2 H 3.31 0.0 . - 621 77 LEU H H 6.24 0.0 . - 622 77 LEU N N 118.56 0.0 . - 623 77 LEU CA C 53.93 0.0 . - 624 77 LEU CB C 44.26 0.0 . - 625 77 LEU C C 176.14 0.0 . - 626 77 LEU HA H 4.55 0.0 . - 627 77 LEU HB3 H 1.42 0.0 . - 628 77 LEU HB2 H 1.16 0.0 . - 629 77 LEU HD1 H 0.65 0.0 . - 630 77 LEU HD2 H 0.38 0.0 . - 631 77 LEU HG H 1.27 0.0 . - 632 78 PHE H H 9.07 0.0 . - 633 78 PHE N N 122.87 0.0 . - 634 78 PHE CA C 57.06 0.0 . - 635 78 PHE CB C 42.74 0.0 . - 636 78 PHE C C 174.11 0.0 . - 637 78 PHE HA H 5.17 0.0 . - 638 78 PHE HB3 H 2.94 0.0 . - 639 78 PHE HB2 H 2.80 0.0 . - 640 79 LEU H H 9.96 0.0 . - 641 79 LEU N N 122.62 0.0 . - 642 79 LEU CA C 53.37 0.0 . - 643 79 LEU CB C 40.65 0.0 . - 644 79 LEU C C 175.31 0.0 . - 645 79 LEU HA H 4.69 0.0 . - 646 79 LEU HB2 H 1.90 0.0 . - 647 79 LEU HD1 H 0.94 0.0 . - 648 79 LEU HG H 1.57 0.0 . - 649 80 GLU H H 8.35 0.0 . - 650 80 GLU N N 126.79 0.0 . - 651 80 GLU CA C 54.70 0.0 . - 652 80 GLU CB C 33.03 0.0 . - 653 80 GLU C C 175.61 0.0 . - 654 80 GLU HA H 4.83 0.0 . - 655 80 GLU HB3 H 2.08 0.0 . - 656 80 GLU HB2 H 1.93 0.0 . - 657 81 ARG H H 8.84 0.0 . - 658 81 ARG N N 130.02 0.0 . - 659 81 ARG CA C 54.43 0.0 . - 660 81 ARG CB C 40.73 0.0 . - 661 81 ARG C C 174.51 0.0 . - 662 81 ARG HA H 4.66 0.0 . - 663 81 ARG HB3 H 1.84 0.0 . - 664 81 ARG HB2 H 1.83 0.0 . - 665 81 ARG HG3 H 1.57 0.0 . - 666 81 ARG HG2 H 1.48 0.0 . - 667 81 ARG HD2 H 3.19 0.0 . - 668 82 LEU H H 8.35 0.0 . - 669 82 LEU N N 126.19 0.0 . - 670 82 LEU CA C 54.77 0.0 . - 671 82 LEU CB C 42.44 0.0 . - 672 82 LEU C C 176.82 0.0 . - 673 82 LEU HA H 4.88 0.0 . - 674 82 LEU HB3 H 1.75 0.0 . - 675 82 LEU HB2 H 1.50 0.0 . - 676 82 LEU HD1 H 0.85 0.0 . - 677 82 LEU HG H 1.71 0.0 . - 678 83 GLU H H 9.06 0.0 . - 679 83 GLU N N 126.09 0.0 . - 680 83 GLU CA C 53.86 0.0 . - 681 83 GLU CB C 45.84 0.0 . - 682 83 GLU C C 177.14 0.0 . - 683 83 GLU HA H 4.97 0.0 . - 684 83 GLU HG2 H 2.21 0.0 . - 685 83 GLU HG3 H 2.21 0.0 . - 686 84 GLU H H 8.81 0.0 . - 687 84 GLU N N 120.79 0.0 . - 688 84 GLU CA C 57.69 0.0 . - 689 84 GLU CB C 29.26 0.0 . - 690 84 GLU C C 176.52 0.0 . - 691 84 GLU HA H 4.11 0.0 . - 692 84 GLU HB2 H 2.17 0.0 . - 693 84 GLU HG3 H 2.35 0.0 . - 694 84 GLU HG2 H 2.35 0.0 . - 695 85 ASN H H 8.43 0.0 . - 696 85 ASN N N 115.29 0.0 . - 697 85 ASN CA C 53.93 0.0 . - 698 85 ASN CB C 37.44 0.0 . - 699 85 ASN C C 174.46 0.0 . - 700 85 ASN HA H 4.34 0.0 . - 701 85 ASN HB3 H 3.09 0.0 . - 702 85 ASN HB2 H 3.00 0.0 . - 703 86 HIS H H 8.08 0.0 . - 704 86 HIS N N 109.23 0.0 . - 705 86 HIS CA C 57.39 0.0 . - 706 86 HIS CB C 27.00 0.0 . - 707 86 HIS C C 173.29 0.0 . - 708 86 HIS HA H 4.26 0.0 . - 709 86 HIS HB3 H 3.44 0.0 . - 710 86 HIS HB2 H 3.28 0.0 . - 711 87 TYR H H 7.59 0.0 . - 712 87 TYR N N 118.23 0.0 . - 713 87 TYR CA C 58.30 0.0 . - 714 87 TYR CB C 40.78 0.0 . - 715 87 TYR C C 174.24 0.0 . - 716 87 TYR HA H 4.84 0.0 . - 717 87 TYR HB2 H 2.96 0.0 . - 718 88 ASN H H 9.84 0.0 . - 719 88 ASN N N 119.39 0.0 . - 720 88 ASN CA C 52.20 0.0 . - 721 88 ASN CB C 42.38 0.0 . - 722 88 ASN C C 174.73 0.0 . - 723 88 ASN HA H 5.84 0.0 . - 724 88 ASN HB3 H 2.66 0.0 . - 725 88 ASN HB2 H 2.49 0.0 . - 726 88 ASN ND2 N 106.93 0.0 . - 727 88 ASN HD21 H 6.72 0.0 . - 728 88 ASN HD22 H 6.50 0.0 . - 729 89 THR H H 8.38 0.0 . - 730 89 THR N N 109.02 0.0 . - 731 89 THR CA C 59.50 0.0 . - 732 89 THR CB C 73.01 0.0 . - 733 89 THR C C 172.80 0.0 . - 734 89 THR HA H 5.13 0.0 . - 735 89 THR HB H 4.58 0.0 . - 736 89 THR HG2 H 1.32 0.0 . - 737 90 TYR H H 10.25 0.0 . - 738 90 TYR N N 119.49 0.0 . - 739 90 TYR CA C 57.24 0.0 . - 740 90 TYR CB C 41.19 0.0 . - 741 90 TYR C C 174.70 0.0 . - 742 90 TYR HA H 5.47 0.0 . - 743 90 TYR HB2 H 2.47 0.0 . - 744 91 ILE H H 8.78 0.0 . - 745 91 ILE N N 123.04 0.0 . - 746 91 ILE CA C 58.48 0.0 . - 747 91 ILE CB C 38.77 0.0 . - 748 91 ILE C C 175.18 0.0 . - 749 91 ILE HA H 4.67 0.0 . - 750 91 ILE HG13 H 1.29 0.0 . - 751 91 ILE HG12 H 0.04 0.0 . - 752 91 ILE HG2 H 0.63 0.0 . - 753 91 ILE HD1 H 0.56 0.0 . - 754 92 SER H H 8.19 0.0 . - 755 92 SER N N 120.69 0.0 . - 756 92 SER CA C 57.92 0.0 . - 757 92 SER CB C 64.52 0.0 . - 758 92 SER C C 175.12 0.0 . - 759 92 SER HA H 4.02 0.0 . - 760 92 SER HB2 H 3.82 0.0 . - 761 93 LYS H H 7.99 0.0 . - 762 93 LYS N N 131.11 0.0 . - 763 93 LYS CA C 60.08 0.0 . - 764 93 LYS CB C 33.03 0.0 . - 765 93 LYS C C 179.19 0.0 . - 766 93 LYS HA H 3.78 0.0 . - 767 93 LYS HB3 H 1.77 0.0 . - 768 93 LYS HB2 H 1.19 0.0 . - 769 93 LYS HG2 H 1.20 0.0 . - 770 93 LYS HE3 H 2.91 0.0 . - 771 93 LYS HE2 H 2.66 0.0 . - 772 94 LYS H H 8.62 0.0 . - 773 94 LYS N N 120.54 0.0 . - 774 94 LYS CA C 58.01 0.0 . - 775 94 LYS CB C 32.47 0.0 . - 776 94 LYS C C 176.75 0.0 . - 777 94 LYS HA H 3.85 0.0 . - 778 94 LYS HB3 H 1.48 0.0 . - 779 94 LYS HB2 H 1.34 0.0 . - 780 94 LYS HG3 H 0.95 0.0 . - 781 94 LYS HG2 H 0.59 0.0 . - 782 94 LYS HD2 H 1.44 0.0 . - 783 94 LYS HE2 H 2.92 0.0 . - 784 95 HIS H H 7.25 0.0 . - 785 95 HIS N N 114.98 0.0 . - 786 95 HIS CA C 53.32 0.0 . - 787 95 HIS CB C 28.98 0.0 . - 788 95 HIS C C 175.99 0.0 . - 789 95 HIS HA H 4.60 0.0 . - 790 95 HIS HB3 H 2.52 0.0 . - 791 95 HIS HB2 H 2.47 0.0 . - 792 96 ALA H H 7.10 0.0 . - 793 96 ALA N N 125.70 0.0 . - 794 96 ALA CA C 55.90 0.0 . - 795 96 ALA CB C 18.72 0.0 . - 796 96 ALA C C 180.76 0.0 . - 797 96 ALA HA H 4.13 0.0 . - 798 96 ALA HB H 2.12 0.0 . - 799 97 GLU H H 8.86 0.0 . - 800 97 GLU N N 118.50 0.0 . - 801 97 GLU CA C 58.29 0.0 . - 802 97 GLU CB C 28.38 0.0 . - 803 97 GLU C C 177.07 0.0 . - 804 97 GLU HA H 4.06 0.0 . - 805 97 GLU HB2 H 1.97 0.0 . - 806 97 GLU HG3 H 2.28 0.0 . - 807 97 GLU HG2 H 2.15 0.0 . - 808 98 LYS H H 7.12 0.0 . - 809 98 LYS N N 116.74 0.0 . - 810 98 LYS CA C 54.99 0.0 . - 811 98 LYS CB C 32.10 0.0 . - 812 98 LYS C C 175.62 0.0 . - 813 98 LYS HA H 4.28 0.0 . - 814 98 LYS HB3 H 1.74 0.0 . - 815 98 LYS HB2 H 0.76 0.0 . - 816 98 LYS HG2 H 0.43 0.0 . - 817 98 LYS HD2 H 1.46 0.0 . - 818 98 LYS HE2 H 2.28 0.0 . - 819 99 ASN H H 7.84 0.0 . - 820 99 ASN N N 113.49 0.0 . - 821 99 ASN CA C 54.38 0.0 . - 822 99 ASN CB C 37.43 0.0 . - 823 99 ASN C C 172.76 0.0 . - 824 99 ASN HA H 3.77 0.0 . - 825 99 ASN HB3 H 2.97 0.0 . - 826 99 ASN HB2 H 2.82 0.0 . - 827 99 ASN ND2 N 112.85 0.0 . - 828 99 ASN HD21 H 7.40 0.0 . - 829 99 ASN HD22 H 6.47 0.0 . - 830 100 TRP H H 6.37 0.0 . - 831 100 TRP N N 116.49 0.0 . - 832 100 TRP CA C 55.32 0.0 . - 833 100 TRP CB C 30.37 0.0 . - 834 100 TRP C C 173.96 0.0 . - 835 100 TRP HA H 4.82 0.0 . - 836 100 TRP HB3 H 3.14 0.0 . - 837 100 TRP HB2 H 2.92 0.0 . - 838 101 PHE H H 8.03 0.0 . - 839 101 PHE N N 124.68 0.0 . - 840 101 PHE CA C 57.61 0.0 . - 841 101 PHE CB C 41.36 0.0 . - 842 101 PHE C C 177.30 0.0 . - 843 101 PHE HA H 5.37 0.0 . - 844 101 PHE HB3 H 3.46 0.0 . - 845 101 PHE HB2 H 2.72 0.0 . - 846 102 VAL H H 8.50 0.0 . - 847 102 VAL N N 120.78 0.0 . - 848 102 VAL CA C 63.11 0.0 . - 849 102 VAL CB C 32.38 0.0 . - 850 102 VAL C C 176.47 0.0 . - 851 102 VAL HA H 3.94 0.0 . - 852 102 VAL HB H 2.03 0.0 . - 853 102 VAL HG1 H 0.51 0.0 . - 854 103 GLY H H 9.00 0.0 . - 855 103 GLY N N 115.16 0.0 . - 856 103 GLY CA C 45.94 0.0 . - 857 103 GLY C C 171.64 0.0 . - 858 103 GLY HA2 H 5.28 0.0 . - 859 103 GLY HA3 H 3.18 0.0 . - 860 104 LEU H H 8.12 0.0 . - 861 104 LEU N N 119.59 0.0 . - 862 104 LEU CA C 53.35 0.0 . - 863 104 LEU CB C 45.72 0.0 . - 864 104 LEU C C 176.51 0.0 . - 865 104 LEU HA H 4.96 0.0 . - 866 104 LEU HB2 H 2.23 0.0 . - 867 104 LEU HD1 H 0.75 0.0 . - 868 104 LEU HD2 H 0.63 0.0 . - 869 104 LEU HG H 1.63 0.0 . - 870 105 LYS H H 8.85 0.0 . - 871 105 LYS N N 119.39 0.0 . - 872 105 LYS CA C 56.17 0.0 . - 873 105 LYS C C 178.66 0.0 . - 874 105 LYS HA H 4.21 0.0 . - 875 105 LYS HB3 H 2.12 0.0 . - 876 105 LYS HB2 H 1.78 0.0 . - 877 105 LYS HD3 H 1.74 0.0 . - 878 105 LYS HD2 H 1.59 0.0 . - 879 105 LYS HE2 H 3.13 0.0 . - 880 106 LYS H H 8.98 0.0 . - 881 106 LYS N N 122.67 0.0 . - 882 106 LYS CA C 59.81 0.0 . - 883 106 LYS CB C 31.92 0.0 . - 884 106 LYS C C 176.75 0.0 . - 885 106 LYS HA H 3.62 0.0 . - 886 106 LYS HB3 H 1.76 0.0 . - 887 106 LYS HB2 H 1.48 0.0 . - 888 106 LYS HG2 H 1.54 0.0 . - 889 106 LYS HE2 H 3.08 0.0 . - 890 107 ASN H H 7.35 0.0 . - 891 107 ASN N N 113.24 0.0 . - 892 107 ASN CA C 51.66 0.0 . - 893 107 ASN CB C 37.26 0.0 . - 894 107 ASN C C 176.77 0.0 . - 895 107 ASN HA H 4.68 0.0 . - 896 107 ASN HB3 H 3.32 0.0 . - 897 107 ASN HB2 H 2.76 0.0 . - 898 108 GLY H H 7.66 0.0 . - 899 108 GLY N N 110.39 0.0 . - 900 108 GLY CA C 44.35 0.0 . - 901 108 GLY C C 171.56 0.0 . - 902 108 GLY HA3 H 3.36 0.0 . - 903 108 GLY HA2 H 2.11 0.0 . - 904 109 SER H H 7.28 0.0 . - 905 109 SER N N 112.85 0.0 . - 906 109 SER CA C 57.28 0.0 . - 907 109 SER CB C 64.89 0.0 . - 908 109 SER C C 173.50 0.0 . - 909 109 SER HA H 4.75 0.0 . - 910 109 SER HB2 H 3.91 0.0 . - 911 109 SER HB3 H 3.91 0.0 . - 912 110 CYS H H 9.07 0.0 . - 913 110 CYS N N 120.38 0.0 . - 914 110 CYS CA C 60.00 0.0 . - 915 110 CYS CB C 39.46 0.0 . - 916 110 CYS C C 174.39 0.0 . - 917 110 CYS HA H 4.30 0.0 . - 918 110 CYS HB3 H 3.22 0.0 . - 919 110 CYS HB2 H 3.14 0.0 . - 920 111 LYS H H 8.10 0.0 . - 921 111 LYS N N 129.14 0.0 . - 922 111 LYS CA C 54.26 0.0 . - 923 111 LYS CB C 33.12 0.0 . - 924 111 LYS C C 174.52 0.0 . - 925 111 LYS HA H 4.38 0.0 . - 926 111 LYS HB2 H 1.46 0.0 . - 927 111 LYS HB3 H 1.46 0.0 . - 928 111 LYS HD2 H 1.25 0.0 . - 929 111 LYS HG2 H 1.13 0.0 . - 930 112 ARG H H 8.57 0.0 . - 931 112 ARG N N 125.19 0.0 . - 932 112 ARG CA C 56.43 0.0 . - 933 112 ARG CB C 31.07 0.0 . - 934 112 ARG C C 177.49 0.0 . - 935 112 ARG HA H 4.25 0.0 . - 936 112 ARG HB3 H 1.55 0.0 . - 937 112 ARG HB2 H 1.55 0.0 . - 938 112 ARG HD2 H 3.14 0.0 . - 939 112 ARG HD3 H 3.14 0.0 . - 940 112 ARG HG2 H 1.65 0.0 . - 941 113 GLY H H 9.41 0.0 . - 942 113 GLY N N 107.13 0.0 . - 943 113 GLY CA C 46.69 0.0 . - 944 113 GLY C C 171.86 0.0 . - 945 113 GLY HA2 H 1.51 0.0 . - 946 114 PRO CA C 64.67 0.0 . - 947 114 PRO C C 176.80 0.0 . - 948 114 PRO HA H 4.32 0.0 . - 949 114 PRO HB3 H 2.36 0.0 . - 950 114 PRO HB2 H 1.89 0.0 . - 951 114 PRO HG3 H 1.65 0.0 . - 952 114 PRO HG2 H 1.50 0.0 . - 953 115 ARG H H 8.07 0.0 . - 954 115 ARG N N 114.99 0.0 . - 955 115 ARG CA C 54.15 0.0 . - 956 115 ARG CB C 29.28 0.0 . - 957 115 ARG C C 176.93 0.0 . - 958 115 ARG HA H 4.51 0.0 . - 959 115 ARG HB3 H 2.13 0.0 . - 960 115 ARG HB2 H 1.93 0.0 . - 961 115 ARG HD3 H 3.21 0.0 . - 962 115 ARG HD2 H 3.08 0.0 . - 963 116 THR H H 7.64 0.0 . - 964 116 THR N N 112.21 0.0 . - 965 116 THR CA C 60.85 0.0 . - 966 116 THR CB C 72.22 0.0 . - 967 116 THR C C 174.83 0.0 . - 968 116 THR HA H 5.20 0.0 . - 969 116 THR HB H 4.10 0.0 . - 970 116 THR HG2 H 1.12 0.0 . - 971 117 HIS H H 7.09 0.0 . - 972 117 HIS N N 113.41 0.0 . - 973 117 HIS CA C 55.43 0.0 . - 974 117 HIS CB C 31.27 0.0 . - 975 117 HIS C C 172.60 0.0 . - 976 117 HIS HA H 4.87 0.0 . - 977 117 HIS HB3 H 3.40 0.0 . - 978 117 HIS HB2 H 3.22 0.0 . - 979 118 TYR H H 9.02 0.0 . - 980 118 TYR N N 123.55 0.0 . - 981 118 TYR CA C 60.94 0.0 . - 982 118 TYR CB C 32.10 0.0 . - 983 118 TYR C C 176.70 0.0 . - 984 118 TYR HA H 3.90 0.0 . - 985 118 TYR HB3 H 3.09 0.0 . - 986 118 TYR HB2 H 2.94 0.0 . - 987 119 GLY H H 8.00 0.0 . - 988 119 GLY N N 117.38 0.0 . - 989 119 GLY CA C 44.74 0.0 . - 990 119 GLY C C 174.69 0.0 . - 991 119 GLY HA3 H 4.38 0.0 . - 992 119 GLY HA2 H 3.30 0.0 . - 993 120 GLN H H 7.00 0.0 . - 994 120 GLN N N 118.76 0.0 . - 995 120 GLN CA C 54.76 0.0 . - 996 120 GLN CB C 29.46 0.0 . - 997 120 GLN C C 177.25 0.0 . - 998 120 GLN HA H 4.26 0.0 . - 999 120 GLN HB3 H 2.12 0.0 . - 1000 120 GLN HB2 H 2.00 0.0 . - 1001 121 LYS H H 8.48 0.0 . - 1002 121 LYS N N 121.72 0.0 . - 1003 121 LYS CA C 58.38 0.0 . - 1004 121 LYS CB C 31.74 0.0 . - 1005 121 LYS C C 174.96 0.0 . - 1006 121 LYS HA H 3.81 0.0 . - 1007 121 LYS HB3 H 1.57 0.0 . - 1008 121 LYS HB2 H 1.44 0.0 . - 1009 121 LYS HD2 H 1.56 0.0 . - 1010 121 LYS HG2 H 1.28 0.0 . - 1011 122 ALA H H 7.53 0.0 . - 1012 122 ALA N N 116.51 0.0 . - 1013 122 ALA CA C 54.48 0.0 . - 1014 122 ALA CB C 20.81 0.0 . - 1015 122 ALA C C 175.01 0.0 . - 1016 122 ALA HA H 3.95 0.0 . - 1017 122 ALA HB H 1.14 0.0 . - 1018 123 ILE H H 5.79 0.0 . - 1019 123 ILE N N 101.69 0.0 . - 1020 123 ILE CA C 59.44 0.0 . - 1021 123 ILE CB C 37.56 0.0 . - 1022 123 ILE C C 175.04 0.0 . - 1023 123 ILE HA H 5.18 0.0 . - 1024 123 ILE HB H 2.23 0.0 . - 1025 123 ILE HG12 H 1.06 0.0 . - 1026 123 ILE HG2 H 0.60 0.0 . - 1027 123 ILE HD1 H -0.13 0.0 . - 1028 124 LEU H H 6.72 0.0 . - 1029 124 LEU N N 122.05 0.0 . - 1030 124 LEU CA C 53.82 0.0 . - 1031 124 LEU CB C 41.76 0.0 . - 1032 124 LEU C C 175.67 0.0 . - 1033 124 LEU HA H 4.60 0.0 . - 1034 124 LEU HB3 H 0.67 0.0 . - 1035 124 LEU HB2 H 0.67 0.0 . - 1036 124 LEU HD1 H 0.41 0.0 . - 1037 124 LEU HD2 H 0.41 0.0 . - 1038 125 PHE H H 9.23 0.0 . - 1039 125 PHE N N 122.39 0.0 . - 1040 125 PHE CA C 56.74 0.0 . - 1041 125 PHE CB C 43.83 0.0 . - 1042 125 PHE C C 175.02 0.0 . - 1043 125 PHE HA H 5.61 0.0 . - 1044 125 PHE HB3 H 3.18 0.0 . - 1045 125 PHE HB2 H 2.80 0.0 . - 1046 126 LEU H H 9.93 0.0 . - 1047 126 LEU N N 125.92 0.0 . - 1048 126 LEU CA C 51.01 0.0 . - 1049 127 PRO CA C 61.05 0.0 . - 1050 127 PRO CB C 30.87 0.0 . - 1051 127 PRO C C 176.80 0.0 . - 1052 127 PRO HA H 5.59 0.0 . - 1053 127 PRO HB2 H 2.04 0.0 . - 1054 127 PRO HG2 H 2.39 0.0 . - 1055 128 LEU H H 9.67 0.0 . - 1056 128 LEU N N 129.69 0.0 . - 1057 128 LEU CA C 51.66 0.0 . - 1058 128 LEU C C 178.21 0.0 . - 1059 129 PRO CA C 62.18 0.0 . - 1060 129 PRO CB C 31.94 0.0 . - 1061 129 PRO C C 176.67 0.0 . - 1062 129 PRO HA H 4.71 0.0 . - 1063 129 PRO HB3 H 2.35 0.0 . - 1064 129 PRO HB2 H 1.96 0.0 . - 1065 129 PRO HD3 H 3.90 0.0 . - 1066 129 PRO HD2 H 3.65 0.0 . - 1067 129 PRO HG2 H 2.15 0.0 . - 1068 130 VAL H H 7.99 0.0 . - 1069 130 VAL N N 118.77 0.0 . - 1070 130 VAL CA C 63.63 0.0 . - 1071 130 VAL CB C 31.79 0.0 . - 1072 130 VAL C C 176.35 0.0 . - 1073 130 VAL HA H 3.79 0.0 . - 1074 130 VAL HB H 1.99 0.0 . - 1075 130 VAL HG1 H 0.83 0.0 . - 1076 130 VAL HG2 H 0.83 0.0 . - 1077 131 SER H H 7.84 0.0 . - 1078 131 SER N N 116.35 0.0 . - 1079 131 SER CA C 57.37 0.0 . - 1080 131 SER CB C 63.51 0.0 . - 1081 131 SER C C 175.83 0.0 . - 1082 131 SER HA H 4.22 0.0 . - 1083 131 SER HB3 H 3.15 0.0 . - 1084 131 SER HB2 H 3.15 0.0 . - 1085 132 SER H H 8.20 0.0 . - 1086 132 SER N N 118.59 0.0 . - 1087 132 SER CA C 58.16 0.0 . - 1088 132 SER CB C 63.99 0.0 . - 1089 132 SER C C 173.25 0.0 . - 1090 132 SER HA H 4.48 0.0 . - 1091 132 SER HB3 H 3.87 0.0 . - 1092 132 SER HB2 H 3.87 0.0 . - 1093 133 ASP H H 7.93 0.0 . - 1094 133 ASP N N 127.78 0.0 . - 1095 133 ASP CA C 55.71 0.0 . - - stop_ - -save_ - diff --git a/train_model/shifts/bmr15813.str.corr b/train_model/shifts/bmr15813.str.corr deleted file mode 100644 index b9c48af..0000000 --- a/train_model/shifts/bmr15813.str.corr +++ /dev/null @@ -1,1990 +0,0 @@ -data_15813 - -#Corrected using PDB structure: 1OMSC -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -#117 L C 181.57 176.21 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#0.01 -0.23 0.19 -0.03 -0.54 0.03 -# -#bmr15813.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr15813.str file): -#HA CA CB CO N HN -#N/A -0.02 -0.02 -0.03 -0.54 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 +/-0.14 +/-0.14 +/-0.13 +/-0.28 +/-0.05 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.890 0.977 0.997 0.862 0.912 0.698 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.140 0.754 0.728 0.660 1.455 0.253 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -1H, 13C and 15N resonance assignments of the ribosome binding domain of E. coli Trigger Factor -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Hsu 'Shang-Te Danny' . . - 2 Cabrita Lisa D. . - 3 Christodoulou John . . - 4 Dobson Christopher M. . - - stop_ - - _BMRB_accession_number 15813 - _BMRB_flat_file_name bmr15813.str - _Entry_type new - _Submission_date 2008-06-21 - _Accession_date 2008-06-21 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details . - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 781 - '13C chemical shifts' 469 - '15N chemical shifts' 115 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2008-11-25 original author . - - stop_ - - loop_ - _Related_BMRB_accession_number - _Relationship - - 15814 'domain 5 of Dictyostelium ABP-120' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_Entry - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title '1H, 15N and 13C assignments of the dimeric ribosome binding domain of trigger factor from Escherichia coli' - _Citation_status published - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Hsu Shang-Te D. . - 2 Dobson Christopher M. . - - stop_ - - _Journal_abbreviation 'Biomol. NMR Assignments' - _Journal_volume . - _Journal_issue . - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first . - _Page_last . - _Year . - _Details . - -save_ - - -####################################### -# Cited references within the entry # -####################################### - -save_1P9Y - _Saveframe_category citation - - _Citation_full . - _Citation_title 'Chaperone binding at the ribosomal exit tunnel' - _Citation_status published - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID 14656439 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Kristensen Ole . . - 2 Gajhede Michael . . - - stop_ - - _Journal_abbreviation Structure - _Journal_name_full . - _Journal_volume 11 - _Journal_issue 12 - _Journal_CSD . - _Book_title . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_publisher . - _Book_publisher_city . - _Book_ISBN . - _Conference_title . - _Conference_site . - _Conference_state_province . - _Conference_country . - _Conference_start_date . - _Conference_end_date . - _Conference_abstract_number . - _Thesis_institution . - _Thesis_institution_city . - _Thesis_institution_country . - _Page_first 1547 - _Page_last 1556 - _Year 2003 - _Details . - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name 'E. coli Trigger Factor (TF) Ribosome Binding Domain (RBD)' - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - 'E. coli TF-RBD, chain 1' $E._coli_TF-RBD - 'E. coli TF-RBD, chain 2' $E._coli_TF-RBD - - stop_ - - _System_molecular_weight 12939 - _System_physical_state native - _System_oligomer_state dimer - _System_paramagnetic no - _System_thiol_state . - - loop_ - _Biological_function - - 'Molecular chaperone' - 'Prolyl isomerase' - - stop_ - - _Database_query_date . - _Details Homodimer - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_E._coli_TF-RBD - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common E._coli_TF-RBD - _Molecular_mass . - _Mol_thiol_state 'not present' - _Details . - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 117 - _Mol_residue_sequence -; -MQVSVETTQGLGRRVTITIA -ADSIETAVKSELVNVAKKVR -IDGFRKGKVPMNIVAQRYGA -SVRQDVLGDLMSRNFIDAII -KEKINPAGAPTYVPGEYKLG -EDFTYSVEFEVYPEVEL -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 GLN 3 VAL 4 SER 5 VAL - 6 GLU 7 THR 8 THR 9 GLN 10 GLY - 11 LEU 12 GLY 13 ARG 14 ARG 15 VAL - 16 THR 17 ILE 18 THR 19 ILE 20 ALA - 21 ALA 22 ASP 23 SER 24 ILE 25 GLU - 26 THR 27 ALA 28 VAL 29 LYS 30 SER - 31 GLU 32 LEU 33 VAL 34 ASN 35 VAL - 36 ALA 37 LYS 38 LYS 39 VAL 40 ARG - 41 ILE 42 ASP 43 GLY 44 PHE 45 ARG - 46 LYS 47 GLY 48 LYS 49 VAL 50 PRO - 51 MET 52 ASN 53 ILE 54 VAL 55 ALA - 56 GLN 57 ARG 58 TYR 59 GLY 60 ALA - 61 SER 62 VAL 63 ARG 64 GLN 65 ASP - 66 VAL 67 LEU 68 GLY 69 ASP 70 LEU - 71 MET 72 SER 73 ARG 74 ASN 75 PHE - 76 ILE 77 ASP 78 ALA 79 ILE 80 ILE - 81 LYS 82 GLU 83 LYS 84 ILE 85 ASN - 86 PRO 87 ALA 88 GLY 89 ALA 90 PRO - 91 THR 92 TYR 93 VAL 94 PRO 95 GLY - 96 GLU 97 TYR 98 LYS 99 LEU 100 GLY - 101 GLU 102 ASP 103 PHE 104 THR 105 TYR - 106 SER 107 VAL 108 GLU 109 PHE 110 GLU - 111 VAL 112 TYR 113 PRO 114 GLU 115 VAL - 116 GLU 117 LEU - - stop_ - - _Sequence_homology_query_date 2008-11-28 - _Sequence_homology_query_revised_last_date 2008-11-28 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1OMS "Structure Determination By Mad: E.Coli Trigger Factor Binding At The Ribosomal Exit Tunnel" 99.15 121 98.28 98.28 1.21e-58 - PDB 1P9Y "Ribosome Binding Of E. Coli Trigger Factor Mutant F44l" 100.00 121 99.15 99.15 2.21e-60 - PDB 1W26 "Trigger Factor In Complex With The Ribosome Forms A Molecular Cradle For Nascent Proteins" 99.15 432 98.28 98.28 2.46e-59 - PDB 1W2B "Trigger Factor Ribosome Binding Domain In Complex With 50s" 100.00 144 100.00 100.00 5.34e-61 - PDB 2VRH "Structure Of The E. Coli Trigger Factor Bound To A Translating Ribosome" 99.15 432 98.28 98.28 2.46e-59 - DBJ BAB33913 "trigger factor [Escherichia coli O157:H7 str. Sakai]" 100.00 432 100.00 100.00 1.02e-61 - DBJ BAD98926 "trigger factor tag [Expression vector pColdTF]" 100.00 489 100.00 100.00 9.34e-62 - DBJ BAE76216 "peptidyl-prolyl cis/trans isomerase [Escherichia coli str. K12 substr. W3110]" 100.00 432 100.00 100.00 1.02e-61 - DBJ BAG75986 "trigger factor [Escherichia coli SE11]" 100.00 432 100.00 100.00 1.07e-61 - EMBL CAA35634 "unnamed protein product [Escherichia coli]" 100.00 145 100.00 100.00 5.34e-61 - GenBank AAA62791 "trigger factor" 100.00 432 100.00 100.00 1.01e-61 - GenBank AAB40192 "trigger factor [Escherichia coli]" 100.00 432 100.00 100.00 1.02e-61 - GenBank AAC73539 "peptidyl-prolyl cis/trans isomerase (trigger factor) [Escherichia coli str. K-12 substr. MG1655]" 100.00 432 100.00 100.00 1.02e-61 - GenBank AAG54786 "trigger factor; a molecular chaperone involved in cell division [Escherichia coli O157:H7 EDL933]" 100.00 432 100.00 100.00 1.02e-61 - GenBank AAN42037 "trigger factor [Shigella flexneri 2a str. 301]" 100.00 432 100.00 100.00 1.02e-61 - REF AP_001086 "peptidyl-prolyl cis/trans isomerase [Escherichia coli W3110]" 100.00 432 100.00 100.00 1.02e-61 - REF NP_286178 "trigger factor [Escherichia coli O157:H7 EDL933]" 100.00 432 100.00 100.00 1.02e-61 - REF NP_308517 "trigger factor [Escherichia coli O157:H7 str. Sakai]" 100.00 432 100.00 100.00 1.02e-61 - REF NP_414970 "peptidyl-prolyl cis/trans isomerase (trigger factor) [Escherichia coli str. K-12 substr. MG1655]" 100.00 432 100.00 100.00 1.02e-61 - REF NP_706330 "trigger factor [Shigella flexneri 2a str. 301]" 100.00 432 100.00 100.00 1.02e-61 - SWISS-PROT A1A8A5 "RecName: Full=Trigger factor; Short=TF" 100.00 429 100.00 100.00 1.30e-61 - SWISS-PROT A7ZIJ4 "RecName: Full=Trigger factor; Short=TF" 100.00 432 100.00 100.00 1.07e-61 - SWISS-PROT A7ZX94 "RecName: Full=Trigger factor; Short=TF" 100.00 432 100.00 100.00 1.02e-61 - SWISS-PROT B1J012 "RecName: Full=Trigger factor; Short=TF" 100.00 432 100.00 100.00 1.02e-61 - SWISS-PROT P0A850 "RecName: Full=Trigger factor; Short=TF" 100.00 432 100.00 100.00 1.02e-61 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $E._coli_TF-RBD 'E. coli' 562 Bacteria . Escherichia coli - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $E._coli_TF-RBD 'recombinant technology' . Escherichia coli . N/A - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_13C/15N_TF-RBD - _Saveframe_category sample - - _Sample_type solution - _Details 'TF-RBD 1-117 in 10mM Tris, 200mM (NH4)2.SO4, pH 7.35, 298K' - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $E._coli_TF-RBD 0.2 mM '[U-98% 13C; U-98% 15N]' - Tris 10 uM 'natural abundance' - (NH4)2.SO4 200 mM . - H2O 90 % 'natural abundance' - D2O 10 % '[U-100% 2H]' - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_SPARKY - _Saveframe_category software - - _Name SPARKY - _Version 3.1 - - loop_ - _Vendor - _Address - _Electronic_address - - Goddard . . - - stop_ - - loop_ - _Task - - 'data analysis' - - stop_ - - _Details . - -save_ - - -save_NMRPipe - _Saveframe_category software - - _Name NMRPipe - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . - - stop_ - - loop_ - _Task - - processing - - stop_ - - _Details . - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 700 - _Details 'Cryo TXI' - -save_ - - -save_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 500 - _Details 'Cryo TCI' - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_2D_1H-15N_HSQC_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $13C/15N_TF-RBD - -save_ - - -save_2D_1H-13C_HSQC_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-13C HSQC' - _Sample_label $13C/15N_TF-RBD - -save_ - - -save_3D_HNCO_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCO' - _Sample_label $13C/15N_TF-RBD - -save_ - - -save_3D_HNCA_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCA' - _Sample_label $13C/15N_TF-RBD - -save_ - - -save_3D_HNCACB_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCACB' - _Sample_label $13C/15N_TF-RBD - -save_ - - -save_3D_CBCA(CO)NH_6 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D CBCA(CO)NH' - _Sample_label $13C/15N_TF-RBD - -save_ - - -save_3D_HN(CO)CA_7 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HN(CO)CA' - _Sample_label $13C/15N_TF-RBD - -save_ - - -save_3D_HBHA(CO)NH_8 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HBHA(CO)NH' - _Sample_label $13C/15N_TF-RBD - -save_ - - -save_3D_1H-15N_NOESY_9 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 1H-15N NOESY' - _Sample_label $13C/15N_TF-RBD - -save_ - - -save_3D_1H-15N_TOCSY_10 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 1H-15N TOCSY' - _Sample_label $13C/15N_TF-RBD - -save_ - - -save_3D_1H-13C_NOESY_11 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 1H-13C NOESY' - _Sample_label $13C/15N_TF-RBD - -save_ - - -save_3D_HCCH-COSY_12 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HCCH-COSY' - _Sample_label $13C/15N_TF-RBD - -save_ - - -save_3D_H(CCO)NH_13 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D H(CCO)NH' - _Sample_label $13C/15N_TF-RBD - -save_ - - -save_3D_HNHA_14 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNHA' - _Sample_label $13C/15N_TF-RBD - -save_ - - -####################### -# Sample conditions # -####################### - -save_298K - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 298 . K - pH 7.35 . pH - pressure 1 . atm - 'ionic strength' 0.2 . M - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - water H 1 protons ppm 4.755 internal direct . . . 1.000000000 - water C 13 protons ppm 0.00 . indirect . . . 0.251449530 - water N 15 protons ppm 0.00 . indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique (geminal atoms and geminal methyl # -# groups with identical chemical shifts # -# are assumed to be assigned to # -# stereospecific atoms) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. Tyr HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons or Trp HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Sample_label - - $13C/15N_TF-RBD - - stop_ - - _Sample_conditions_label $298K - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name 'E. coli TF-RBD, chain 1' - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 MET HE H 2.00 0.015 1 - 2 1 MET CE C 16.79 0.15 1 - 3 2 GLN HA H 4.62 0.015 1 - 4 2 GLN HB2 H 2.10 0.015 2 - 5 2 GLN HB3 H 1.96 0.015 2 - 6 2 GLN HE21 H 7.45 0.001 2 - 7 2 GLN HE22 H 6.79 . . - 8 2 GLN HG2 H 2.32 . . - 9 2 GLN HG3 H 2.06 . . - 10 2 GLN C C 174.77 0.15 1 - 11 2 GLN CA C 56.00 0.15 1 - 12 2 GLN CB C 30.24 0.15 1 - 13 2 GLN CD C 180.53 0.15 1 - 14 2 GLN CG C 32.97 0.15 1 - 15 2 GLN NE2 N 112.02 0.020 1 - 16 3 VAL H H 8.25 0.002 1 - 17 3 VAL HA H 4.63 0.015 1 - 18 3 VAL HB H 1.91 0.015 1 - 19 3 VAL HG1 H 0.84 0.015 2 - 20 3 VAL HG2 H 0.86 0.015 2 - 21 3 VAL C C 175.26 0.15 1 - 22 3 VAL CA C 61.70 0.035 1 - 23 3 VAL CB C 34.55 0.15 1 - 24 3 VAL CG1 C 21.52 0.15 2 - 25 3 VAL CG2 C 17.28 0.15 2 - 26 3 VAL N N 122.12 0.003 1 - 27 4 SER H H 8.69 0.003 1 - 28 4 SER HA H 4.78 0.006 1 - 29 4 SER HB2 H 3.73 0.015 2 - 30 4 SER HB3 H 3.73 0.015 2 - 31 4 SER C C 172.87 0.15 1 - 32 4 SER CA C 57.27 0.15 1 - 33 4 SER CB C 65.09 0.15 1 - 34 4 SER N N 120.70 0.001 1 - 35 5 VAL H H 8.79 0.003 1 - 36 5 VAL HA H 4.60 0.002 1 - 37 5 VAL HB H 2.00 0.015 1 - 38 5 VAL HG1 H 0.77 0.015 2 - 39 5 VAL HG2 H 1.06 0.015 2 - 40 5 VAL C C 174.96 . . - 41 5 VAL CA C 62.18 0.022 1 - 42 5 VAL CB C 33.22 0.15 1 - 43 5 VAL CG1 C 20.15 0.15 2 - 44 5 VAL CG2 C 21.46 0.15 2 - 45 5 VAL N N 124.96 0.003 1 - 46 6 GLU H H 8.89 0.002 1 - 47 6 GLU HA H 4.76 0.009 1 - 48 6 GLU HB2 H 1.93 0.015 2 - 49 6 GLU HB3 H 1.93 . . - 50 6 GLU HG2 H 2.15 . . - 51 6 GLU HG3 H 2.15 . . - 52 6 GLU C C 175.21 0.15 1 - 53 6 GLU CA C 54.47 0.15 1 - 54 6 GLU CB C 33.58 0.15 1 - 55 6 GLU CG C 35.88 0.15 1 - 56 6 GLU N N 125.58 0.005 1 - 57 7 THR H H 8.70 0.003 1 - 58 7 THR HA H 4.40 0.006 1 - 59 7 THR HB H 4.02 0.001 1 - 60 7 THR HG2 H 1.07 0.002 1 - 61 7 THR C C 174.50 0.15 1 - 62 7 THR CA C 62.71 0.15 1 - 63 7 THR CB C 69.79 0.085 1 - 64 7 THR CG2 C 21.02 0.073 1 - 65 7 THR N N 117.88 0.001 1 - 66 8 THR H H 7.68 0.003 1 - 67 8 THR HA H 4.27 0.006 1 - 68 8 THR HB H 4.22 0.015 1 - 69 8 THR HG2 H 0.83 0.015 1 - 70 8 THR C C 173.70 0.15 1 - 71 8 THR CA C 60.35 0.15 1 - 72 8 THR CB C 67.22 0.118 1 - 73 8 THR CG2 C 22.12 0.024 1 - 74 8 THR N N 116.98 0.002 1 - 75 9 GLN H H 8.21 0.003 1 - 76 9 GLN HA H 4.37 0.014 1 - 77 9 GLN HB2 H 2.29 0.015 2 - 78 9 GLN HB3 H 1.95 0.015 2 - 79 9 GLN HE21 H 7.47 0.002 2 - 80 9 GLN HE22 H 6.79 0.003 2 - 81 9 GLN HG2 H 2.27 . . - 82 9 GLN HG3 H 2.27 . . - 83 9 GLN C C 176.34 0.15 1 - 84 9 GLN CA C 54.99 0.15 1 - 85 9 GLN CB C 30.60 0.071 1 - 86 9 GLN CD C 180.50 0.15 1 - 87 9 GLN CG C 33.50 0.15 1 - 88 9 GLN N N 118.96 0.004 1 - 89 9 GLN NE2 N 112.08 0.028 1 - 90 10 GLY HA2 H 3.89 0.015 2 - 91 10 GLY HA3 H 3.69 0.015 2 - 92 10 GLY C C 175.17 0.15 1 - 93 10 GLY CA C 47.44 0.15 1 - 94 11 LEU H H 8.97 0.002 1 - 95 11 LEU HA H 4.18 0.015 1 - 96 11 LEU HB2 H 2.04 0.015 2 - 97 11 LEU HB3 H 1.58 0.015 2 - 98 11 LEU HD1 H 0.74 0.015 2 - 99 11 LEU HD2 H 0.94 0.015 2 - 100 11 LEU HG H 1.54 0.004 1 - 101 11 LEU C C 175.78 0.15 1 - 102 11 LEU CA C 55.10 0.15 1 - 103 11 LEU CB C 40.22 0.15 1 - 104 11 LEU CD1 C 22.30 0.15 2 - 105 11 LEU CD2 C 25.65 0.15 2 - 106 11 LEU CG C 34.78 . . - 107 11 LEU N N 128.59 0.005 1 - 108 12 GLY H H 8.51 0.001 1 - 109 12 GLY HA2 H 3.63 0.015 2 - 110 12 GLY HA3 H 4.17 0.024 2 - 111 12 GLY C C 175.52 0.15 1 - 112 12 GLY CA C 46.14 0.15 1 - 113 12 GLY N N 106.36 0.001 1 - 114 13 ARG H H 8.89 0.004 1 - 115 13 ARG HA H 4.94 0.041 1 - 116 13 ARG HB2 H 0.97 0.015 2 - 117 13 ARG HB3 H 0.33 0.015 2 - 118 13 ARG HD2 H 2.57 . . - 119 13 ARG HD3 H 2.57 . . - 120 13 ARG HG2 H 1.31 . . - 121 13 ARG HG3 H 0.93 . . - 122 13 ARG C C 174.67 0.15 1 - 123 13 ARG CA C 52.63 0.15 1 - 124 13 ARG CB C 34.25 0.15 1 - 125 13 ARG N N 123.91 0.007 1 - 126 14 ARG H H 8.66 0.003 1 - 127 14 ARG HA H 5.18 0.017 1 - 128 14 ARG HB2 H 1.44 0.015 2 - 129 14 ARG HB3 H 1.44 . . - 130 14 ARG HD2 H 3.03 . . - 131 14 ARG HD3 H 3.02 . . - 132 14 ARG HG2 H 1.40 . . - 133 14 ARG HG3 H 0.86 . . - 134 14 ARG C C 175.02 0.15 1 - 135 14 ARG CA C 54.83 0.15 1 - 136 14 ARG CB C 33.87 0.15 1 - 137 14 ARG CD C 41.64 . . - 138 14 ARG CG C 24.78 . . - 139 14 ARG N N 119.96 0.001 1 - 140 15 VAL H H 9.27 0.002 1 - 141 15 VAL HA H 5.24 0.033 1 - 142 15 VAL HB H 2.11 0.015 1 - 143 15 VAL HG1 H 1.16 0.015 2 - 144 15 VAL HG2 H 1.05 0.015 2 - 145 15 VAL C C 174.18 0.15 1 - 146 15 VAL CA C 59.71 0.009 1 - 147 15 VAL CB C 34.80 0.188 1 - 148 15 VAL CG1 C 22.55 0.15 2 - 149 15 VAL CG2 C 21.42 0.15 2 - 150 15 VAL N N 126.27 0.004 1 - 151 16 THR H H 8.91 0.015 1 - 152 16 THR HA H 4.75 0.063 1 - 153 16 THR HB H 3.76 0.015 1 - 154 16 THR HG2 H 0.93 0.015 1 - 155 16 THR C C 172.93 0.15 1 - 156 16 THR CA C 62.57 0.15 1 - 157 16 THR CB C 70.19 0.021 1 - 158 16 THR CG2 C 21.00 0.019 1 - 159 16 THR N N 124.60 0.005 1 - 160 17 ILE H H 8.65 0.003 1 - 161 17 ILE HA H 4.64 0.008 1 - 162 17 ILE HB H 0.74 0.003 1 - 163 17 ILE HD1 H 0.88 0.015 1 - 164 17 ILE HG12 H 0.83 0.015 2 - 165 17 ILE HG13 H 0.84 0.015 2 - 166 17 ILE HG2 H 0.86 0.015 1 - 167 17 ILE C C 173.26 0.15 1 - 168 17 ILE CA C 60.30 0.006 1 - 169 17 ILE CB C 41.66 0.055 1 - 170 17 ILE CD1 C 13.79 0.15 1 - 171 17 ILE CG2 C 17.75 0.15 1 - 172 17 ILE N N 128.56 0.006 1 - 173 18 THR H H 8.36 0.003 1 - 174 18 THR HA H 5.30 0.015 1 - 175 18 THR HB H 3.78 0.015 1 - 176 18 THR HG2 H 1.07 0.001 1 - 177 18 THR C C 173.94 0.15 1 - 178 18 THR CA C 61.37 0.15 1 - 179 18 THR CB C 70.95 0.032 1 - 180 18 THR CG2 C 22.04 0.15 1 - 181 18 THR N N 120.94 0.011 1 - 182 19 ILE H H 9.91 0.003 1 - 183 19 ILE HA H 4.34 0.009 1 - 184 19 ILE HB H 2.04 0.001 1 - 185 19 ILE HD1 H 0.95 0.015 1 - 186 19 ILE HG12 H 2.28 0.015 2 - 187 19 ILE HG13 H 2.06 0.015 2 - 188 19 ILE HG2 H 1.11 0.015 1 - 189 19 ILE C C 174.55 0.15 1 - 190 19 ILE CA C 60.30 0.246 1 - 191 19 ILE CB C 40.52 0.053 1 - 192 19 ILE CD1 C 14.51 0.15 1 - 193 19 ILE CG1 C 27.31 0.024 1 - 194 19 ILE CG2 C 18.29 0.15 1 - 195 19 ILE N N 127.57 0.011 1 - 196 20 ALA H H 8.66 0.003 1 - 197 20 ALA HA H 4.26 0.014 1 - 198 20 ALA HB H 1.45 0.076 1 - 199 20 ALA C C 179.34 0.15 1 - 200 20 ALA CA C 52.43 0.15 1 - 201 20 ALA CB C 19.39 0.102 1 - 202 20 ALA N N 128.82 0.008 1 - 203 21 ALA H H 9.35 0.004 1 - 204 21 ALA HA H 4.01 0.015 1 - 205 21 ALA HB H 1.33 0.002 1 - 206 21 ALA C C 180.13 0.15 1 - 207 21 ALA CA C 55.86 0.15 1 - 208 21 ALA CB C 18.81 0.149 1 - 209 21 ALA N N 125.84 0.006 1 - 210 22 ASP H H 8.95 0.001 1 - 211 22 ASP HA H 4.31 0.088 1 - 212 22 ASP HB2 H 2.59 0.015 2 - 213 22 ASP HB3 H 2.59 . . - 214 22 ASP C C 178.69 0.15 1 - 215 22 ASP CA C 57.55 0.15 1 - 216 22 ASP CB C 40.55 0.15 1 - 217 22 ASP N N 114.45 0.004 1 - 218 23 SER H H 7.51 0.001 1 - 219 23 SER HA H 4.21 0.024 1 - 220 23 SER HB2 H 3.93 0.015 2 - 221 23 SER HB3 H 3.93 0.015 2 - 222 23 SER C C 176.56 0.15 1 - 223 23 SER CA C 61.52 0.15 1 - 224 23 SER CB C 62.76 0.15 1 - 225 23 SER N N 115.71 0.001 1 - 226 24 ILE H H 7.33 0.001 1 - 227 24 ILE HA H 3.44 0.008 1 - 228 24 ILE HB H 2.09 0.003 1 - 229 24 ILE HD1 H 0.91 0.015 1 - 230 24 ILE HG12 H 1.72 . . - 231 24 ILE HG13 H 1.09 . . - 232 24 ILE HG2 H 0.68 0.015 1 - 233 24 ILE C C 177.15 0.15 1 - 234 24 ILE CA C 65.29 0.136 1 - 235 24 ILE CB C 38.47 0.018 1 - 236 24 ILE CD1 C 15.03 0.15 1 - 237 24 ILE CG2 C 17.01 0.15 1 - 238 24 ILE N N 121.57 0.002 1 - 239 25 GLU H H 8.22 0.002 1 - 240 25 GLU HA H 3.94 0.015 1 - 241 25 GLU HB2 H 2.09 0.015 2 - 242 25 GLU HB3 H 2.09 . . - 243 25 GLU HG2 H 2.40 . . - 244 25 GLU HG3 H 2.40 . . - 245 25 GLU C C 179.66 0.15 1 - 246 25 GLU CA C 59.39 0.15 1 - 247 25 GLU CB C 28.93 0.15 1 - 248 25 GLU N N 116.91 0.002 1 - 249 26 THR H H 8.21 0.003 1 - 250 26 THR HA H 3.92 0.004 1 - 251 26 THR HB H 4.03 0.133 1 - 252 26 THR HG2 H 1.24 0.015 1 - 253 26 THR C C 176.10 . . - 254 26 THR CA C 66.93 0.15 1 - 255 26 THR CB C 68.86 0.016 1 - 256 26 THR CG2 C 21.54 0.070 1 - 257 26 THR N N 114.55 0.002 1 - 258 27 ALA H H 7.31 0.003 1 - 259 27 ALA HA H 4.18 0.009 1 - 260 27 ALA HB H 1.53 0.016 1 - 261 27 ALA C C 180.19 0.15 1 - 262 27 ALA CA C 55.31 0.15 1 - 263 27 ALA CB C 18.87 0.067 1 - 264 27 ALA N N 124.63 0.001 1 - 265 28 VAL H H 8.60 0.001 1 - 266 28 VAL HA H 3.42 0.012 1 - 267 28 VAL HB H 2.12 0.014 1 - 268 28 VAL HG1 H 0.92 0.015 2 - 269 28 VAL HG2 H 0.88 . . - 270 28 VAL C C 177.01 0.15 1 - 271 28 VAL CA C 67.10 0.15 1 - 272 28 VAL CB C 31.67 0.008 1 - 273 28 VAL CG1 C 23.85 0.15 2 - 274 28 VAL CG2 C 20.89 0.15 2 - 275 28 VAL N N 119.40 0.006 1 - 276 29 LYS H H 8.10 0.004 1 - 277 29 LYS HA H 3.84 0.008 1 - 278 29 LYS HB2 H 1.91 0.015 2 - 279 29 LYS HB3 H 1.91 . . - 280 29 LYS HD2 H 1.59 . . - 281 29 LYS HD3 H 1.59 . . - 282 29 LYS HE2 H 2.89 . . - 283 29 LYS HE3 H 2.89 . . - 284 29 LYS HG2 H 1.41 . . - 285 29 LYS HG3 H 1.41 . . - 286 29 LYS C C 178.79 0.15 1 - 287 29 LYS CA C 60.78 0.15 1 - 288 29 LYS CB C 32.02 0.15 1 - 289 29 LYS CE C 42.13 . . - 290 29 LYS N N 118.30 0.006 1 - 291 30 SER H H 7.88 0.001 1 - 292 30 SER HA H 4.16 0.009 1 - 293 30 SER HB2 H 3.94 0.015 2 - 294 30 SER HB3 H 3.94 0.015 2 - 295 30 SER C C 176.70 0.15 1 - 296 30 SER CA C 61.53 0.15 1 - 297 30 SER CB C 62.85 0.15 1 - 298 30 SER N N 111.89 0.000 1 - 299 31 GLU H H 7.87 0.002 1 - 300 31 GLU HA H 4.42 0.004 1 - 301 31 GLU HB2 H 1.94 0.015 2 - 302 31 GLU HB3 H 1.86 0.015 2 - 303 31 GLU HG2 H 2.13 . . - 304 31 GLU HG3 H 2.13 . . - 305 31 GLU C C 179.03 0.15 1 - 306 31 GLU CA C 57.90 0.15 1 - 307 31 GLU CB C 28.71 0.15 1 - 308 31 GLU N N 121.39 0.005 1 - 309 32 LEU H H 8.64 0.002 1 - 310 32 LEU HA H 3.92 0.016 1 - 311 32 LEU HB2 H 2.00 0.015 2 - 312 32 LEU HB3 H 1.34 0.015 2 - 313 32 LEU HD1 H 0.80 0.015 1 - 314 32 LEU HD2 H 0.69 0.015 1 - 315 32 LEU HG H 0.81 0.015 1 - 316 32 LEU C C 178.67 0.15 1 - 317 32 LEU CA C 58.20 0.057 1 - 318 32 LEU CB C 41.51 0.15 1 - 319 32 LEU CD1 C 26.16 0.15 2 - 320 32 LEU CD2 C 23.50 0.15 2 - 321 32 LEU N N 120.42 0.013 1 - 322 33 VAL H H 7.68 0.002 1 - 323 33 VAL HA H 3.49 0.017 1 - 324 33 VAL HB H 2.21 0.015 1 - 325 33 VAL HG1 H 1.06 0.015 2 - 326 33 VAL HG2 H 0.69 0.225 2 - 327 33 VAL C C 177.93 0.15 1 - 328 33 VAL CA C 67.06 0.15 1 - 329 33 VAL CB C 31.55 0.15 1 - 330 33 VAL CG1 C 22.90 0.15 2 - 331 33 VAL CG2 C 21.64 0.787 2 - 332 33 VAL N N 118.30 0.003 1 - 333 34 ASN H H 7.20 0.003 1 - 334 34 ASN HA H 4.39 0.011 1 - 335 34 ASN HB2 H 2.95 0.015 2 - 336 34 ASN HB3 H 2.81 0.015 2 - 337 34 ASN HD21 H 7.64 0.004 2 - 338 34 ASN HD22 H 6.80 0.014 2 - 339 34 ASN C C 178.33 0.15 1 - 340 34 ASN CA C 56.20 0.15 1 - 341 34 ASN CB C 38.00 0.15 1 - 342 34 ASN CG C 175.73 0.15 1 - 343 34 ASN N N 117.46 0.003 1 - 344 34 ASN ND2 N 113.55 0.009 1 - 345 35 VAL H H 8.43 0.001 1 - 346 35 VAL HA H 3.42 0.023 1 - 347 35 VAL HB H 1.94 0.015 1 - 348 35 VAL HG1 H 0.87 0.015 2 - 349 35 VAL HG2 H 0.87 0.015 2 - 350 35 VAL C C 177.98 0.15 1 - 351 35 VAL CA C 66.36 0.15 1 - 352 35 VAL CB C 31.74 0.15 1 - 353 35 VAL CG1 C 23.61 0.15 2 - 354 35 VAL CG2 C 22.81 0.15 2 - 355 35 VAL N N 121.30 0.001 1 - 356 36 ALA H H 8.30 0.002 1 - 357 36 ALA HA H 3.79 0.015 1 - 358 36 ALA HB H 1.50 0.002 1 - 359 36 ALA C C 178.59 0.15 1 - 360 36 ALA CA C 54.75 0.15 1 - 361 36 ALA CB C 18.83 0.050 1 - 362 36 ALA N N 119.61 0.003 1 - 363 37 LYS H H 7.31 0.002 1 - 364 37 LYS HA H 4.14 0.013 1 - 365 37 LYS HB2 H 1.92 0.015 2 - 366 37 LYS HB3 H 1.92 . . - 367 37 LYS HD2 H 1.89 . . - 368 37 LYS HD3 H 1.89 . . - 369 37 LYS HG2 H 1.74 . . - 370 37 LYS HG3 H 1.74 . . - 371 37 LYS C C 176.98 0.15 1 - 372 37 LYS CA C 58.42 0.15 1 - 373 37 LYS CB C 33.17 0.15 1 - 374 37 LYS CG C 30.44 . . - 375 37 LYS N N 113.55 0.004 1 - 376 38 LYS H H 7.56 0.003 1 - 377 38 LYS HA H 4.39 0.003 1 - 378 38 LYS HB2 H 1.81 0.015 2 - 379 38 LYS HB3 H 1.81 . . - 380 38 LYS HD2 H 1.80 . . - 381 38 LYS HD3 H 1.80 . . - 382 38 LYS HG2 H 1.39 0.015 2 - 383 38 LYS HG3 H 1.39 . . - 384 38 LYS C C 176.62 0.15 1 - 385 38 LYS CA C 56.47 0.15 1 - 386 38 LYS CB C 34.70 0.15 1 - 387 38 LYS CD C 29.41 0.15 1 - 388 38 LYS CG C 24.92 0.15 1 - 389 38 LYS N N 114.70 0.008 1 - 390 39 VAL H H 7.38 0.002 1 - 391 39 VAL HA H 4.13 0.005 1 - 392 39 VAL HB H 2.03 0.008 1 - 393 39 VAL HG1 H 0.91 0.015 2 - 394 39 VAL HG2 H 0.73 0.015 2 - 395 39 VAL C C 174.46 0.15 1 - 396 39 VAL CA C 62.32 0.15 1 - 397 39 VAL CB C 33.11 0.15 1 - 398 39 VAL CG1 C 20.46 0.15 2 - 399 39 VAL CG2 C 21.31 0.15 2 - 400 39 VAL N N 115.84 0.001 1 - 401 40 ARG H H 8.37 0.003 1 - 402 40 ARG HA H 4.56 0.016 1 - 403 40 ARG HB2 H 1.80 0.015 2 - 404 40 ARG HB3 H 1.64 0.015 2 - 405 40 ARG HD2 H 1.70 . . - 406 40 ARG HD3 H 1.70 . . - 407 40 ARG HG2 H 1.64 . . - 408 40 ARG HG3 H 1.47 . . - 409 40 ARG C C 174.88 0.15 1 - 410 40 ARG CA C 55.43 0.15 1 - 411 40 ARG CB C 31.52 0.15 1 - 412 40 ARG CG C 27.58 0.15 1 - 413 40 ARG N N 123.83 0.004 1 - 414 41 ILE H H 8.04 0.001 1 - 415 41 ILE HA H 4.34 0.006 1 - 416 41 ILE HB H 1.78 0.015 1 - 417 41 ILE HD1 H 0.83 0.015 1 - 418 41 ILE HG12 H 1.52 0.015 2 - 419 41 ILE HG13 H 1.17 0.015 2 - 420 41 ILE HG2 H 1.03 0.015 1 - 421 41 ILE C C 174.57 0.15 1 - 422 41 ILE CA C 60.06 0.15 1 - 423 41 ILE CB C 40.82 0.008 1 - 424 41 ILE CD1 C 13.69 0.15 1 - 425 41 ILE CG1 C 27.43 0.005 1 - 426 41 ILE CG2 C 17.27 0.15 1 - 427 41 ILE N N 123.56 0.001 1 - 428 42 ASP H H 8.57 0.015 1 - 429 42 ASP HA H 4.33 0.015 1 - 430 42 ASP HB2 H 2.65 0.015 2 - 431 42 ASP HB3 H 2.65 . . - 432 42 ASP C C 175.92 0.15 1 - 433 42 ASP CA C 56.40 0.15 1 - 434 42 ASP CB C 40.60 0.15 1 - 435 42 ASP N N 124.35 0.003 1 - 436 43 GLY H H 8.47 0.005 1 - 437 43 GLY HA2 H 3.95 0.015 2 - 438 43 GLY HA3 H 3.49 0.015 2 - 439 43 GLY C C 173.77 0.15 1 - 440 43 GLY CA C 44.78 0.15 1 - 441 43 GLY N N 109.61 0.011 1 - 442 44 PHE H H 8.09 0.001 1 - 443 44 PHE HA H 4.74 0.003 1 - 444 44 PHE HB2 H 3.04 0.015 2 - 445 44 PHE HB3 H 2.87 0.015 2 - 446 44 PHE HD1 H 7.26 . . - 447 44 PHE HD2 H 7.26 . . - 448 44 PHE C C 175.73 0.15 1 - 449 44 PHE CA C 57.37 0.15 1 - 450 44 PHE CB C 42.29 0.15 1 - 451 44 PHE CD1 C 131.88 . . - 452 44 PHE CD2 C 131.88 . . - 453 44 PHE N N 118.05 0.004 1 - 454 45 ARG H H 8.72 0.003 1 - 455 45 ARG HA H 4.30 0.015 1 - 456 45 ARG HB2 H 1.95 0.015 2 - 457 45 ARG HB3 H 1.66 0.015 2 - 458 45 ARG HD2 H 3.00 . . - 459 45 ARG HD3 H 2.88 . . - 460 45 ARG HG2 H 1.72 . . - 461 45 ARG HG3 H 1.72 . . - 462 45 ARG C C 176.43 0.15 1 - 463 45 ARG CA C 55.96 0.15 1 - 464 45 ARG CB C 30.66 0.15 1 - 465 45 ARG CG C 26.97 0.15 1 - 466 45 ARG N N 121.67 0.008 1 - 467 46 LYS H H 8.63 0.005 1 - 468 46 LYS HA H 4.04 0.015 1 - 469 46 LYS HB2 H 1.75 0.015 2 - 470 46 LYS HB3 H 1.72 . . - 471 46 LYS HE2 H 3.22 . . - 472 46 LYS HE3 H 3.22 . . - 473 46 LYS C C 177.67 0.15 1 - 474 46 LYS CA C 58.20 0.15 1 - 475 46 LYS CB C 32.13 0.15 1 - 476 46 LYS N N 122.15 0.002 1 - 477 47 GLY H H 8.91 0.002 1 - 478 47 GLY HA2 H 4.15 0.012 2 - 479 47 GLY HA3 H 4.01 0.015 2 - 480 47 GLY C C 174.83 0.15 1 - 481 47 GLY CA C 45.74 0.15 1 - 482 47 GLY N N 113.58 0.002 1 - 483 48 LYS H H 8.07 0.015 1 - 484 48 LYS HA H 4.57 0.005 1 - 485 48 LYS HB2 H 2.10 0.015 2 - 486 48 LYS HB3 H 1.74 0.015 2 - 487 48 LYS HD2 H 1.48 . . - 488 48 LYS HD3 H 1.48 . . - 489 48 LYS HE2 H 2.95 . . - 490 48 LYS HE3 H 2.66 . . - 491 48 LYS HG2 H 1.26 . . - 492 48 LYS HG3 H 1.26 . . - 493 48 LYS C C 175.95 0.15 1 - 494 48 LYS CA C 54.37 0.15 1 - 495 48 LYS CB C 32.10 0.15 1 - 496 48 LYS CD C 42.19 . . - 497 48 LYS CG C 24.40 0.15 1 - 498 48 LYS N N 118.76 0.000 1 - 499 49 VAL H H 8.07 0.001 1 - 500 49 VAL HA H 3.28 0.047 1 - 501 49 VAL HB H 1.84 . . - 502 49 VAL HG1 H 0.82 0.015 2 - 503 49 VAL HG2 H 0.65 0.015 2 - 504 49 VAL C C 173.65 0.15 1 - 505 49 VAL CA C 59.74 0.15 1 - 506 49 VAL CB C 32.21 0.15 1 - 507 49 VAL CG1 C 22.37 0.15 2 - 508 49 VAL CG2 C 21.37 0.15 2 - 509 49 VAL N N 123.15 0.004 1 - 510 50 PRO HA H 4.10 0.015 1 - 511 50 PRO HB2 H 1.60 0.015 2 - 512 50 PRO HB3 H 1.30 0.015 2 - 513 50 PRO HG2 H 3.02 0.015 2 - 514 50 PRO HG3 H 2.92 0.015 2 - 515 50 PRO CA C 57.94 0.15 1 - 516 50 PRO CB C 31.01 0.15 1 - 517 51 MET HA H 4.29 0.015 1 - 518 51 MET HB2 H 2.38 0.015 2 - 519 51 MET HB3 H 1.88 0.015 2 - 520 51 MET HE H 1.94 0.015 1 - 521 51 MET HG2 H 2.60 . . - 522 51 MET C C 178.17 0.15 1 - 523 51 MET CA C 62.68 . . - 524 51 MET CB C 32.63 0.15 1 - 525 51 MET CE C 16.09 0.15 1 - 526 52 ASN H H 8.83 0.003 1 - 527 52 ASN HA H 4.38 0.015 1 - 528 52 ASN HB2 H 2.76 0.015 2 - 529 52 ASN HB3 H 2.76 . . - 530 52 ASN HD21 H 7.62 . . - 531 52 ASN HD22 H 7.12 0.379 2 - 532 52 ASN C C 177.61 0.15 1 - 533 52 ASN CA C 56.84 0.15 1 - 534 52 ASN CB C 36.49 0.15 1 - 535 52 ASN CG C 176.66 0.15 1 - 536 52 ASN N N 122.91 0.001 1 - 537 52 ASN ND2 N 113.70 0.000 1 - 538 53 ILE H H 7.16 0.003 1 - 539 53 ILE HA H 3.84 0.008 1 - 540 53 ILE HB H 1.82 0.015 1 - 541 53 ILE HD1 H 0.81 0.015 1 - 542 53 ILE HG12 H 0.82 0.015 2 - 543 53 ILE HG13 H 0.82 0.015 2 - 544 53 ILE HG2 H 0.74 0.015 1 - 545 53 ILE C C 177.71 0.15 1 - 546 53 ILE CA C 63.35 0.035 1 - 547 53 ILE CB C 36.93 0.053 1 - 548 53 ILE CD1 C 11.66 0.15 1 - 549 53 ILE CG2 C 16.90 0.15 1 - 550 53 ILE N N 121.04 0.002 1 - 551 54 VAL H H 7.49 0.005 1 - 552 54 VAL HA H 3.47 0.015 1 - 553 54 VAL HB H 2.30 0.015 1 - 554 54 VAL HG1 H 0.90 0.015 2 - 555 54 VAL HG2 H 0.90 0.015 2 - 556 54 VAL C C 177.92 0.15 1 - 557 54 VAL CA C 67.30 0.021 1 - 558 54 VAL CB C 31.33 0.15 1 - 559 54 VAL CG1 C 21.75 0.15 2 - 560 54 VAL CG2 C 21.15 0.15 2 - 561 54 VAL N N 120.26 0.029 1 - 562 55 ALA H H 8.86 0.001 1 - 563 55 ALA HA H 3.89 0.001 1 - 564 55 ALA HB H 1.43 0.008 1 - 565 55 ALA C C 180.39 0.15 1 - 566 55 ALA CA C 55.47 0.15 1 - 567 55 ALA CB C 17.82 0.036 1 - 568 55 ALA N N 120.20 0.002 1 - 569 56 GLN H H 7.67 0.004 1 - 570 56 GLN HA H 4.06 0.008 1 - 571 56 GLN HB2 H 2.21 0.015 2 - 572 56 GLN HB3 H 2.21 . . - 573 56 GLN HE21 H 7.38 0.015 2 - 574 56 GLN HE22 H 6.77 0.008 2 - 575 56 GLN HG2 H 2.54 . . - 576 56 GLN HG3 H 2.35 . . - 577 56 GLN C C 178.08 0.15 1 - 578 56 GLN CA C 59.29 0.15 1 - 579 56 GLN CB C 28.75 0.004 1 - 580 56 GLN CD C 179.96 0.15 1 - 581 56 GLN CG C 33.71 0.15 1 - 582 56 GLN N N 118.00 0.004 1 - 583 56 GLN NE2 N 111.16 0.003 1 - 584 57 ARG H H 8.00 0.015 1 - 585 57 ARG HA H 4.09 0.001 1 - 586 57 ARG HB2 H 1.59 0.015 2 - 587 57 ARG HB3 H 1.30 0.015 2 - 588 57 ARG HD2 H 3.25 . . - 589 57 ARG HD3 H 2.94 . . - 590 57 ARG HG2 H 1.53 . . - 591 57 ARG HG3 H 1.53 . . - 592 57 ARG C C 177.93 0.15 1 - 593 57 ARG CA C 57.93 0.15 1 - 594 57 ARG CB C 30.95 0.15 1 - 595 57 ARG CD C 42.81 . . - 596 57 ARG N N 116.06 0.006 1 - 597 58 TYR H H 8.61 0.001 1 - 598 58 TYR HA H 4.70 0.009 1 - 599 58 TYR HB2 H 3.25 0.015 2 - 600 58 TYR HB3 H 2.58 0.015 2 - 601 58 TYR HD1 H 7.18 . . - 602 58 TYR HD2 H 7.18 . . - 603 58 TYR C C 175.85 0.15 1 - 604 58 TYR CA C 58.91 0.15 1 - 605 58 TYR CB C 39.46 0.15 1 - 606 58 TYR CD1 C 133.28 . . - 607 58 TYR CD2 C 133.28 . . - 608 58 TYR N N 113.63 0.010 1 - 609 59 GLY H H 8.14 0.001 1 - 610 59 GLY HA2 H 4.20 0.005 2 - 611 59 GLY HA3 H 3.56 0.015 2 - 612 59 GLY C C 175.15 0.15 1 - 613 59 GLY CA C 48.71 0.15 1 - 614 59 GLY N N 108.53 0.001 1 - 615 60 ALA H H 8.51 0.015 1 - 616 60 ALA HA H 4.13 0.015 1 - 617 60 ALA HB H 1.42 0.001 1 - 618 60 ALA C C 180.29 0.15 1 - 619 60 ALA CA C 55.55 0.15 1 - 620 60 ALA CB C 17.85 0.15 1 - 621 60 ALA N N 122.47 0.007 1 - 622 61 SER H H 8.05 0.015 1 - 623 61 SER HA H 4.18 0.013 1 - 624 61 SER HB2 H 3.99 0.015 2 - 625 61 SER HB3 H 3.99 0.015 2 - 626 61 SER C C 176.87 0.15 1 - 627 61 SER CA C 61.13 0.15 1 - 628 61 SER CB C 62.61 0.15 1 - 629 61 SER N N 114.70 0.006 1 - 630 62 VAL H H 8.39 0.002 1 - 631 62 VAL HA H 3.87 0.009 1 - 632 62 VAL HB H 2.09 0.015 1 - 633 62 VAL HG1 H 1.07 0.015 2 - 634 62 VAL HG2 H 0.91 0.015 2 - 635 62 VAL C C 177.66 0.15 1 - 636 62 VAL CA C 66.03 0.015 1 - 637 62 VAL CB C 31.51 0.15 1 - 638 62 VAL CG1 C 23.80 0.15 2 - 639 62 VAL CG2 C 22.78 0.15 2 - 640 62 VAL N N 121.97 0.002 1 - 641 63 ARG H H 8.28 0.003 1 - 642 63 ARG HA H 3.59 0.015 1 - 643 63 ARG HB2 H 1.81 0.015 2 - 644 63 ARG HB3 H 1.74 0.015 2 - 645 63 ARG HD2 H 3.61 . . - 646 63 ARG HD3 H 3.61 . . - 647 63 ARG HG2 H 1.77 . . - 648 63 ARG HG3 H 1.28 . . - 649 63 ARG C C 176.97 0.15 1 - 650 63 ARG CA C 60.73 0.15 1 - 651 63 ARG CB C 29.64 0.15 1 - 652 63 ARG N N 118.03 0.003 1 - 653 64 GLN H H 7.44 0.015 1 - 654 64 GLN HA H 3.77 0.035 1 - 655 64 GLN HB2 H 2.12 0.015 2 - 656 64 GLN HB3 H 2.12 . . - 657 64 GLN HE21 H 7.49 0.001 2 - 658 64 GLN HE22 H 6.70 0.001 2 - 659 64 GLN HG2 H 2.38 . . - 660 64 GLN HG3 H 2.10 . . - 661 64 GLN C C 178.58 0.15 1 - 662 64 GLN CA C 59.22 0.15 1 - 663 64 GLN CB C 28.24 0.075 1 - 664 64 GLN CD C 180.13 0.15 1 - 665 64 GLN CG C 33.59 0.15 1 - 666 64 GLN N N 115.63 0.007 1 - 667 64 GLN NE2 N 111.78 0.021 1 - 668 65 ASP H H 7.85 0.002 1 - 669 65 ASP HA H 4.31 0.006 1 - 670 65 ASP HB2 H 2.84 0.015 2 - 671 65 ASP HB3 H 2.68 0.015 2 - 672 65 ASP C C 179.16 0.15 1 - 673 65 ASP CA C 57.57 0.15 1 - 674 65 ASP CB C 40.22 0.15 1 - 675 65 ASP N N 121.16 0.002 1 - 676 66 VAL H H 8.72 0.003 1 - 677 66 VAL HA H 3.69 0.015 1 - 678 66 VAL HB H 1.98 0.015 1 - 679 66 VAL HG1 H 0.91 0.015 2 - 680 66 VAL C C 177.90 0.15 1 - 681 66 VAL CA C 65.83 0.001 1 - 682 66 VAL CB C 31.43 0.15 1 - 683 66 VAL CG1 C 23.19 0.15 2 - 684 66 VAL CG2 C 22.16 0.15 2 - 685 66 VAL N N 121.09 0.007 1 - 686 67 LEU H H 8.26 0.004 1 - 687 67 LEU HA H 3.60 0.015 1 - 688 67 LEU HB2 H 1.48 0.015 2 - 689 67 LEU HB3 H 0.91 0.006 2 - 690 67 LEU HD1 H 0.03 0.015 2 - 691 67 LEU HD2 H -0.14 0.015 2 - 692 67 LEU HG H 1.18 0.002 1 - 693 67 LEU C C 178.95 0.15 1 - 694 67 LEU CA C 58.33 0.033 1 - 695 67 LEU CB C 41.17 0.15 1 - 696 67 LEU CD1 C 24.04 0.15 2 - 697 67 LEU CD2 C 22.23 0.15 2 - 698 67 LEU CG C 26.38 0.15 1 - 699 67 LEU N N 119.18 0.006 1 - 700 68 GLY H H 7.63 0.004 1 - 701 68 GLY HA2 H 3.48 0.015 2 - 702 68 GLY HA3 H 3.48 . . - 703 68 GLY C C 176.25 0.15 1 - 704 68 GLY CA C 47.57 0.15 1 - 705 68 GLY N N 104.34 0.009 1 - 706 69 ASP H H 7.71 0.003 1 - 707 69 ASP HA H 4.36 0.008 1 - 708 69 ASP HB2 H 2.70 0.015 2 - 709 69 ASP HB3 H 2.70 . . - 710 69 ASP C C 178.37 0.15 1 - 711 69 ASP CA C 57.47 0.15 1 - 712 69 ASP CB C 41.57 0.15 1 - 713 69 ASP N N 122.54 0.002 1 - 714 70 LEU H H 8.93 0.002 1 - 715 70 LEU HA H 3.97 0.015 1 - 716 70 LEU HB2 H 1.41 0.283 2 - 717 70 LEU HB3 H 1.20 0.015 2 - 718 70 LEU HD1 H 0.67 0.015 2 - 719 70 LEU HD2 H 0.73 0.015 2 - 720 70 LEU HG H 1.87 0.015 1 - 721 70 LEU C C 181.05 0.15 1 - 722 70 LEU CA C 57.92 0.15 1 - 723 70 LEU CB C 41.81 0.15 1 - 724 70 LEU CD1 C 26.75 0.15 2 - 725 70 LEU CD2 C 22.48 0.15 2 - 726 70 LEU N N 118.00 0.001 1 - 727 71 MET H H 8.71 0.003 1 - 728 71 MET HA H 3.92 0.015 1 - 729 71 MET HB2 H 2.00 . . - 730 71 MET HB3 H 1.79 . . - 731 71 MET HE H 1.80 0.015 1 - 732 71 MET HG2 H 2.51 . . - 733 71 MET HG3 H 2.45 . . - 734 71 MET C C 180.06 0.15 1 - 735 71 MET CA C 58.99 0.15 1 - 736 71 MET CB C 34.88 0.15 1 - 737 71 MET CE C 16.28 0.15 1 - 738 71 MET N N 119.60 0.004 1 - 739 72 SER H H 7.44 0.001 1 - 740 72 SER HA H 5.03 0.016 1 - 741 72 SER HB2 H 3.96 0.015 2 - 742 72 SER HB3 H 3.96 0.015 2 - 743 72 SER C C 176.47 0.15 1 - 744 72 SER CA C 60.64 0.15 1 - 745 72 SER CB C 62.89 0.15 1 - 746 72 SER N N 115.28 0.008 1 - 747 73 ARG H H 8.63 0.004 1 - 748 73 ARG HA H 3.96 0.028 1 - 749 73 ARG HB2 H 1.85 0.015 2 - 750 73 ARG HB3 H 1.85 . . - 751 73 ARG HD2 H 3.28 . . - 752 73 ARG HD3 H 3.04 . . - 753 73 ARG HG2 H 1.82 . . - 754 73 ARG HG3 H 1.82 . . - 755 73 ARG C C 179.05 0.15 1 - 756 73 ARG CA C 59.91 0.15 1 - 757 73 ARG CB C 30.69 0.15 1 - 758 73 ARG CD C 43.63 . . - 759 73 ARG N N 120.58 0.020 1 - 760 74 ASN H H 8.34 0.002 1 - 761 74 ASN HA H 4.51 0.004 1 - 762 74 ASN HB2 H 2.62 0.015 2 - 763 74 ASN HB3 H 2.61 . . - 764 74 ASN C C 177.17 0.15 1 - 765 74 ASN CA C 57.13 0.15 1 - 766 74 ASN CB C 39.62 0.15 1 - 767 74 ASN N N 113.32 0.002 1 - 768 75 PHE H H 7.74 0.004 1 - 769 75 PHE HA H 4.39 0.019 1 - 770 75 PHE HB2 H 3.72 . . - 771 75 PHE HB3 H 3.44 . . - 772 75 PHE HD1 H 7.12 . . - 773 75 PHE HD2 H 7.12 . . - 774 75 PHE HE1 H 6.62 . . - 775 75 PHE HE2 H 6.62 . . - 776 75 PHE C C 175.25 0.15 1 - 777 75 PHE CA C 61.13 0.15 1 - 778 75 PHE CB C 39.88 0.15 1 - 779 75 PHE CD1 C 133.38 . . - 780 75 PHE CD2 C 133.38 . . - 781 75 PHE CE1 C 117.98 . . - 782 75 PHE CE2 C 117.98 . . - 783 75 PHE N N 121.22 0.005 1 - 784 76 ILE H H 8.22 0.001 1 - 785 76 ILE HA H 3.33 0.015 1 - 786 76 ILE HB H 1.95 0.001 1 - 787 76 ILE HD1 H 0.90 0.015 1 - 788 76 ILE HG12 H 0.87 0.015 2 - 789 76 ILE HG13 H 0.89 0.015 2 - 790 76 ILE HG2 H 0.88 0.015 1 - 791 76 ILE C C 177.61 0.15 1 - 792 76 ILE CA C 63.76 0.067 1 - 793 76 ILE CB C 36.92 0.007 1 - 794 76 ILE CD1 C 17.47 0.15 1 - 795 76 ILE CG2 C 17.47 0.15 1 - 796 76 ILE N N 119.35 0.016 1 - 797 77 ASP H H 7.69 0.002 1 - 798 77 ASP HA H 4.30 . . - 799 77 ASP HB2 H 2.65 0.015 2 - 800 77 ASP HB3 H 2.65 . . - 801 77 ASP C C 178.31 0.15 1 - 802 77 ASP CA C 57.73 0.15 1 - 803 77 ASP CB C 41.20 0.15 1 - 804 77 ASP N N 116.08 0.006 1 - 805 78 ALA H H 7.51 0.008 1 - 806 78 ALA HA H 4.20 0.046 1 - 807 78 ALA HB H 1.46 0.005 1 - 808 78 ALA C C 179.61 0.15 1 - 809 78 ALA CA C 55.26 0.15 1 - 810 78 ALA CB C 18.63 0.069 1 - 811 78 ALA N N 120.34 0.005 1 - 812 79 ILE H H 7.96 0.015 1 - 813 79 ILE HA H 3.73 0.006 1 - 814 79 ILE HB H 1.95 0.009 1 - 815 79 ILE HD1 H 0.36 0.015 1 - 816 79 ILE HG12 H 1.06 0.015 2 - 817 79 ILE HG13 H 0.85 0.015 2 - 818 79 ILE HG2 H 0.30 0.015 1 - 819 79 ILE C C 178.77 0.15 1 - 820 79 ILE CA C 64.97 0.15 1 - 821 79 ILE CB C 36.29 0.15 1 - 822 79 ILE CD1 C 13.51 0.15 1 - 823 79 ILE CG2 C 19.10 0.15 1 - 824 79 ILE N N 112.78 0.002 1 - 825 80 ILE H H 7.86 0.015 1 - 826 80 ILE HA H 4.27 0.012 1 - 827 80 ILE HB H 1.91 0.015 2 - 828 80 ILE HD1 H 0.78 0.015 1 - 829 80 ILE HG12 H 1.91 0.015 1 - 830 80 ILE HG13 H 1.72 0.015 2 - 831 80 ILE HG2 H 1.10 0.015 1 - 832 80 ILE C C 179.77 0.149 1 - 833 80 ILE CA C 64.52 0.15 1 - 834 80 ILE CB C 37.70 0.15 1 - 835 80 ILE CD1 C 13.32 0.15 1 - 836 80 ILE N N 121.87 0.011 1 - 837 81 LYS H H 7.81 0.002 1 - 838 81 LYS HA H 4.00 0.015 1 - 839 81 LYS HB2 H 1.92 0.015 2 - 840 81 LYS HB3 H 1.92 . . - 841 81 LYS HG2 H 1.46 . . - 842 81 LYS HG3 H 1.46 . . - 843 81 LYS C C 178.38 0.15 1 - 844 81 LYS CA C 59.41 0.15 1 - 845 81 LYS CB C 32.66 0.15 1 - 846 81 LYS N N 120.88 0.051 1 - 847 82 GLU H H 7.99 0.001 1 - 848 82 GLU HA H 4.20 0.015 1 - 849 82 GLU HB2 H 1.65 . . - 850 82 GLU HB3 H 1.44 . . - 851 82 GLU HG2 H 2.30 . . - 852 82 GLU HG3 H 2.10 . . - 853 82 GLU C C 175.01 0.15 1 - 854 82 GLU CA C 55.91 0.15 1 - 855 82 GLU CB C 30.03 0.15 1 - 856 82 GLU N N 114.19 0.008 1 - 857 83 LYS H H 7.70 0.004 1 - 858 83 LYS HA H 3.89 0.015 1 - 859 83 LYS HB2 H 2.08 0.015 2 - 860 83 LYS HB3 H 1.84 0.015 2 - 861 83 LYS HD2 H 2.29 . . - 862 83 LYS HD3 H 2.29 . . - 863 83 LYS HG2 H 1.36 . . - 864 83 LYS HG3 H 1.36 . . - 865 83 LYS C C 175.27 0.15 1 - 866 83 LYS CA C 57.22 0.15 1 - 867 83 LYS CB C 28.78 0.15 1 - 868 83 LYS N N 116.50 0.032 1 - 869 84 ILE H H 7.94 0.015 1 - 870 84 ILE HA H 4.18 0.020 1 - 871 84 ILE HB H 1.44 0.002 1 - 872 84 ILE HG12 H 1.65 0.015 2 - 873 84 ILE HG13 H 1.42 0.015 2 - 874 84 ILE HG2 H 0.89 0.015 1 - 875 84 ILE C C 174.00 0.15 1 - 876 84 ILE CA C 60.68 0.179 1 - 877 84 ILE CB C 40.57 0.003 1 - 878 84 ILE CG1 C 27.30 0.027 1 - 879 84 ILE CG2 C 18.04 0.15 1 - 880 84 ILE N N 118.60 0.003 1 - 881 85 ASN H H 8.64 0.002 1 - 882 85 ASN HA H 5.25 0.016 1 - 883 85 ASN HB2 H 2.88 . . - 884 85 ASN HB3 H 2.65 . . - 885 85 ASN HD21 H 7.55 0.015 2 - 886 85 ASN HD22 H 6.77 0.004 2 - 887 85 ASN C C 171.92 0.15 1 - 888 85 ASN CA C 49.88 0.15 1 - 889 85 ASN CB C 39.98 0.15 1 - 890 85 ASN N N 123.71 0.004 1 - 891 85 ASN ND2 N 112.66 0.005 1 - 892 86 PRO C C 175.87 0.15 1 - 893 86 PRO CA C 62.94 0.15 1 - 894 86 PRO CB C 32.38 0.15 1 - 895 87 ALA H H 9.20 0.015 1 - 896 87 ALA HA H 4.05 0.015 1 - 897 87 ALA HB H 0.50 0.004 1 - 898 87 ALA C C 177.03 0.15 1 - 899 87 ALA CA C 51.73 0.15 1 - 900 87 ALA CB C 18.72 0.15 1 - 901 87 ALA N N 125.04 0.000 1 - 902 88 GLY H H 7.55 0.002 1 - 903 88 GLY HA2 H 3.98 0.049 2 - 904 88 GLY HA3 H 3.98 0.049 2 - 905 88 GLY C C 172.53 0.15 1 - 906 88 GLY CA C 44.49 0.15 1 - 907 88 GLY N N 106.59 0.002 1 - 908 89 ALA H H 8.41 0.002 1 - 909 89 ALA HA H 3.85 . . - 910 89 ALA HB H 1.38 0.015 1 - 911 89 ALA C C 176.25 0.15 1 - 912 89 ALA CA C 50.06 0.15 1 - 913 89 ALA CB C 18.38 0.006 1 - 914 89 ALA N N 123.45 0.013 1 - 915 90 PRO HA H 4.68 0.015 1 - 916 90 PRO HB2 H 1.47 0.015 2 - 917 90 PRO HB3 H 1.05 0.015 2 - 918 90 PRO HD2 H 3.12 . . - 919 90 PRO HD3 H 3.12 . . - 920 90 PRO HG2 H 1.98 . . - 921 90 PRO HG3 H 1.78 . . - 922 90 PRO C C 175.77 0.15 1 - 923 90 PRO CA C 62.34 0.15 1 - 924 90 PRO CB C 32.96 0.15 1 - 925 91 THR H H 8.84 0.003 1 - 926 91 THR HA H 4.48 0.003 1 - 927 91 THR HB H 4.00 0.006 1 - 928 91 THR HG2 H 1.13 0.002 1 - 929 91 THR C C 173.26 0.15 1 - 930 91 THR CA C 62.26 0.15 1 - 931 91 THR CB C 70.60 0.084 1 - 932 91 THR CG2 C 21.12 0.15 1 - 933 91 THR N N 117.18 0.004 1 - 934 92 TYR H H 9.07 0.001 1 - 935 92 TYR HA H 4.60 0.019 1 - 936 92 TYR HB2 H 3.00 0.015 2 - 937 92 TYR HB3 H 2.73 0.015 2 - 938 92 TYR HD1 H 7.06 . . - 939 92 TYR HD2 H 7.06 . . - 940 92 TYR HE1 H 6.61 . . - 941 92 TYR HE2 H 6.61 . . - 942 92 TYR C C 175.99 0.15 1 - 943 92 TYR CA C 59.40 0.15 1 - 944 92 TYR CB C 39.56 0.15 1 - 945 92 TYR CD1 C 133.18 . . - 946 92 TYR CD2 C 133.18 . . - 947 92 TYR CE1 C 117.38 . . - 948 92 TYR CE2 C 117.38 . . - 949 92 TYR N N 126.16 0.003 1 - 950 93 VAL H H 9.51 0.001 1 - 951 93 VAL HA H 4.54 0.022 1 - 952 93 VAL HB H 2.15 . . - 953 93 VAL HG1 H 0.83 0.015 2 - 954 93 VAL HG2 H 0.72 0.015 2 - 955 93 VAL CA C 59.51 0.15 1 - 956 93 VAL CB C 31.35 0.15 1 - 957 93 VAL CG1 C 21.95 0.15 2 - 958 93 VAL CG2 C 19.16 0.15 2 - 959 93 VAL N N 124.09 0.003 1 - 960 94 PRO HA H 4.61 0.015 1 - 961 94 PRO HB2 H 2.47 0.015 1 - 962 94 PRO HB3 H 2.47 . . - 963 94 PRO HD2 H 3.65 . . - 964 94 PRO HD3 H 3.53 . . - 965 94 PRO C C 177.37 0.15 1 - 966 94 PRO CA C 62.34 0.15 1 - 967 94 PRO CB C 33.11 0.15 1 - 968 95 GLY H H 6.82 0.001 1 - 969 95 GLY HA2 H 4.40 0.015 2 - 970 95 GLY HA3 H 3.79 0.015 2 - 971 95 GLY C C 172.48 0.15 1 - 972 95 GLY CA C 44.28 0.15 1 - 973 95 GLY N N 108.50 0.002 1 - 974 96 GLU H H 8.38 0.002 1 - 975 96 GLU HA H 4.38 0.008 1 - 976 96 GLU HB2 H 1.94 0.015 2 - 977 96 GLU HB3 H 1.94 . . - 978 96 GLU C C 176.29 0.15 1 - 979 96 GLU CA C 56.32 0.15 1 - 980 96 GLU CB C 30.35 0.15 1 - 981 96 GLU CG C 36.22 0.15 1 - 982 96 GLU N N 119.10 0.003 1 - 983 97 TYR H H 8.91 0.001 1 - 984 97 TYR HA H 5.05 0.017 1 - 985 97 TYR HB2 H 2.81 0.015 2 - 986 97 TYR HB3 H 2.81 . . - 987 97 TYR HD1 H 6.91 . . - 988 97 TYR HD2 H 6.91 . . - 989 97 TYR HE1 H 7.24 . . - 990 97 TYR HE2 H 7.24 . . - 991 97 TYR C C 174.25 0.15 1 - 992 97 TYR CA C 57.95 0.15 1 - 993 97 TYR CB C 38.98 0.15 1 - 994 97 TYR CD1 C 119.68 . . - 995 97 TYR CD2 C 119.68 . . - 996 97 TYR CE1 C 132.08 . . - 997 97 TYR CE2 C 132.08 . . - 998 97 TYR N N 126.46 0.000 1 - 999 98 LYS H H 8.35 0.003 1 - 1000 98 LYS HA H 4.10 0.001 1 - 1001 98 LYS HB2 H 1.50 0.015 2 - 1002 98 LYS HB3 H 1.39 0.015 2 - 1003 98 LYS HG2 H 2.25 . . - 1004 98 LYS HG3 H 1.98 . . - 1005 98 LYS C C 173.91 0.15 1 - 1006 98 LYS CA C 54.46 0.15 1 - 1007 98 LYS CB C 34.25 0.15 1 - 1008 98 LYS CG C 24.31 . . - 1009 98 LYS N N 130.51 0.006 1 - 1010 99 LEU H H 7.95 0.001 1 - 1011 99 LEU HA H 3.78 0.034 1 - 1012 99 LEU HB2 H 1.51 0.002 2 - 1013 99 LEU HB3 H 1.51 . . - 1014 99 LEU HD1 H 0.91 0.023 2 - 1015 99 LEU HD2 H 0.85 0.006 2 - 1016 99 LEU HG H 1.90 0.015 1 - 1017 99 LEU C C 177.98 0.15 1 - 1018 99 LEU CA C 57.02 0.027 1 - 1019 99 LEU CB C 41.73 0.011 1 - 1020 99 LEU CD1 C 24.34 0.15 2 - 1021 99 LEU CD2 C 16.95 0.15 2 - 1022 99 LEU CG C 24.30 0.15 1 - 1023 99 LEU N N 124.06 0.002 1 - 1024 100 GLY H H 8.23 0.004 1 - 1025 100 GLY HA2 H 4.17 0.006 2 - 1026 100 GLY HA3 H 3.67 0.015 2 - 1027 100 GLY C C 173.36 0.15 1 - 1028 100 GLY CA C 45.26 0.15 1 - 1029 100 GLY N N 112.61 0.006 1 - 1030 101 GLU H H 7.85 0.003 1 - 1031 101 GLU HA H 4.72 0.020 1 - 1032 101 GLU HB2 H 2.25 0.015 2 - 1033 101 GLU HB3 H 1.93 0.015 2 - 1034 101 GLU C C 176.37 0.15 1 - 1035 101 GLU CA C 54.56 0.15 1 - 1036 101 GLU CB C 31.78 0.15 1 - 1037 101 GLU CG C 35.62 0.15 1 - 1038 101 GLU N N 118.58 0.007 1 - 1039 102 ASP H H 8.63 0.003 1 - 1040 102 ASP HA H 4.61 0.001 1 - 1041 102 ASP HB2 H 2.56 0.015 2 - 1042 102 ASP HB3 H 2.56 . . - 1043 102 ASP C C 175.72 0.15 1 - 1044 102 ASP CA C 55.19 0.15 1 - 1045 102 ASP CB C 40.85 0.15 1 - 1046 102 ASP N N 121.35 0.004 1 - 1047 103 PHE H H 8.91 0.002 1 - 1048 103 PHE HA H 5.25 0.013 1 - 1049 103 PHE HB2 H 3.19 0.015 2 - 1050 103 PHE HB3 H 2.92 0.015 2 - 1051 103 PHE HD1 H 7.26 . . - 1052 103 PHE HD2 H 7.26 . . - 1053 103 PHE HE1 H 6.77 . . - 1054 103 PHE HE2 H 6.77 . . - 1055 103 PHE C C 173.07 0.15 1 - 1056 103 PHE CA C 56.81 0.15 1 - 1057 103 PHE CB C 43.64 0.15 1 - 1058 103 PHE CD1 C 138.68 . . - 1059 103 PHE CD2 C 138.68 . . - 1060 103 PHE CE1 C 118.18 . . - 1061 103 PHE CE2 C 118.18 . . - 1062 103 PHE N N 122.74 0.004 1 - 1063 104 THR H H 8.41 0.001 1 - 1064 104 THR HA H 5.44 0.025 1 - 1065 104 THR HB H 3.65 0.005 1 - 1066 104 THR HG2 H 0.96 0.001 1 - 1067 104 THR C C 171.72 0.15 1 - 1068 104 THR CA C 61.54 0.15 1 - 1069 104 THR CB C 70.52 0.025 1 - 1070 104 THR CG2 C 21.76 0.061 1 - 1071 104 THR N N 125.70 0.003 1 - 1072 105 TYR H H 8.90 0.002 1 - 1073 105 TYR HA H 4.86 0.016 1 - 1074 105 TYR HB2 H 2.98 0.015 2 - 1075 105 TYR HB3 H 2.80 0.015 2 - 1076 105 TYR HD1 H 6.94 . . - 1077 105 TYR HD2 H 6.94 . . - 1078 105 TYR HE1 H 6.62 . . - 1079 105 TYR HE2 H 6.62 . . - 1080 105 TYR C C 171.35 0.15 1 - 1081 105 TYR CA C 54.82 0.15 1 - 1082 105 TYR CB C 42.11 0.15 1 - 1083 105 TYR CD1 C 133.08 . . - 1084 105 TYR CD2 C 133.08 . . - 1085 105 TYR CE1 C 117.68 . . - 1086 105 TYR CE2 C 117.68 . . - 1087 105 TYR N N 121.65 0.004 1 - 1088 106 SER H H 8.13 0.001 1 - 1089 106 SER HA H 5.75 0.006 1 - 1090 106 SER HB2 H 3.66 . . - 1091 106 SER HB3 H 3.66 . . - 1092 106 SER C C 172.24 0.15 1 - 1093 106 SER CA C 56.53 0.15 1 - 1094 106 SER CB C 67.19 0.15 1 - 1095 106 SER N N 111.67 0.001 1 - 1096 107 VAL H H 9.04 0.015 1 - 1097 107 VAL HA H 4.66 0.057 1 - 1098 107 VAL HB H 1.52 0.017 1 - 1099 107 VAL HG1 H 0.61 0.015 2 - 1100 107 VAL HG2 H -0.52 0.015 2 - 1101 107 VAL C C 175.24 0.15 1 - 1102 107 VAL CA C 60.68 0.15 1 - 1103 107 VAL CB C 34.50 0.203 1 - 1104 107 VAL CG1 C 22.43 0.15 2 - 1105 107 VAL CG2 C 22.00 0.15 2 - 1106 107 VAL N N 121.23 0.002 1 - 1107 108 GLU H H 8.97 0.001 1 - 1108 108 GLU HA H 5.20 0.003 1 - 1109 108 GLU HB2 H 2.04 0.015 2 - 1110 108 GLU HB3 H 1.81 0.015 2 - 1111 108 GLU HG2 H 2.11 . . - 1112 108 GLU HG3 H 2.11 . . - 1113 108 GLU C C 175.19 0.259 1 - 1114 108 GLU CA C 54.78 0.15 1 - 1115 108 GLU CB C 32.21 0.15 1 - 1116 108 GLU N N 125.09 0.004 1 - 1117 109 PHE H H 7.87 0.002 1 - 1118 109 PHE HA H 4.95 0.015 1 - 1119 109 PHE HB2 H 3.10 0.015 2 - 1120 109 PHE HB3 H 3.10 . . - 1121 109 PHE HD1 H 6.85 . . - 1122 109 PHE HD2 H 6.85 . . - 1123 109 PHE C C 171.83 0.15 1 - 1124 109 PHE CA C 56.32 0.15 1 - 1125 109 PHE CB C 38.58 0.15 1 - 1126 109 PHE CD1 C 118.48 . . - 1127 109 PHE CD2 C 118.48 . . - 1128 109 PHE N N 116.73 0.003 1 - 1129 110 GLU H H 8.61 0.002 1 - 1130 110 GLU HA H 5.16 0.002 1 - 1131 110 GLU HB2 H 1.91 0.015 2 - 1132 110 GLU HB3 H 1.76 0.015 2 - 1133 110 GLU HG2 H 2.18 . . - 1134 110 GLU HG3 H 2.18 . . - 1135 110 GLU C C 176.51 0.15 1 - 1136 110 GLU CA C 54.49 0.15 1 - 1137 110 GLU CB C 32.95 0.15 1 - 1138 110 GLU N N 117.95 0.013 1 - 1139 111 VAL H H 8.11 0.001 1 - 1140 111 VAL HA H 4.77 0.003 1 - 1141 111 VAL HB H 2.55 0.005 1 - 1142 111 VAL HG1 H 0.97 0.015 2 - 1143 111 VAL HG2 H 0.85 0.015 2 - 1144 111 VAL C C 175.62 0.15 1 - 1145 111 VAL CA C 59.94 0.055 1 - 1146 111 VAL CB C 33.86 0.050 1 - 1147 111 VAL CG1 C 23.42 0.15 2 - 1148 111 VAL CG2 C 18.01 0.15 1 - 1149 111 VAL N N 113.38 0.005 1 - 1150 112 TYR H H 8.12 0.002 1 - 1151 112 TYR HA H 4.57 0.015 1 - 1152 112 TYR HB2 H 2.29 0.015 2 - 1153 112 TYR HB3 H 2.74 . . - 1154 112 TYR HD1 H 7.20 . . - 1155 112 TYR HD2 H 7.20 . . - 1156 112 TYR HE1 H 6.82 . . - 1157 112 TYR HE2 H 6.82 . . - 1158 112 TYR C C 174.58 0.15 1 - 1159 112 TYR CA C 57.66 0.15 1 - 1160 112 TYR CB C 37.87 0.15 1 - 1161 112 TYR CD1 C 129.68 . . - 1162 112 TYR CD2 C 129.68 . . - 1163 112 TYR CE1 C 118.48 . . - 1164 112 TYR CE2 C 118.48 . . - 1165 112 TYR N N 118.00 0.011 1 - 1166 113 PRO HA H 4.41 . . - 1167 113 PRO HB2 H 2.29 0.015 2 - 1168 113 PRO HB3 H 1.95 0.015 2 - 1169 113 PRO C C 176.57 0.15 1 - 1170 113 PRO CA C 62.99 0.15 1 - 1171 113 PRO CB C 31.91 0.15 1 - 1172 114 GLU H H 8.36 0.002 1 - 1173 114 GLU HA H 4.27 0.004 1 - 1174 114 GLU HB2 H 2.02 0.015 2 - 1175 114 GLU HB3 H 1.93 0.015 2 - 1176 114 GLU C C 176.37 0.15 1 - 1177 114 GLU CA C 56.49 0.15 1 - 1178 114 GLU CB C 30.30 0.15 1 - 1179 114 GLU CG C 36.75 0.15 1 - 1180 114 GLU N N 120.74 0.006 1 - 1181 115 VAL H H 8.12 0.001 1 - 1182 115 VAL HA H 4.09 0.001 1 - 1183 115 VAL HB H 2.04 0.015 1 - 1184 115 VAL HG1 H 0.97 0.015 2 - 1185 115 VAL C C 175.50 0.15 1 - 1186 115 VAL CA C 62.22 0.15 1 - 1187 115 VAL CB C 33.01 0.15 1 - 1188 115 VAL CG1 C 20.55 0.15 2 - 1189 115 VAL N N 120.22 0.003 1 - 1190 116 GLU H H 8.39 0.001 1 - 1191 116 GLU HA H 4.30 0.012 1 - 1192 116 GLU HB2 H 2.03 0.015 2 - 1193 116 GLU HB3 H 1.88 0.015 2 - 1194 116 GLU HG2 H 2.29 0.015 2 - 1195 116 GLU C C 175.07 0.15 1 - 1196 116 GLU CA C 56.37 0.15 1 - 1197 116 GLU CB C 30.35 0.15 1 - 1198 116 GLU CG C 36.30 0.15 1 - 1199 116 GLU N N 124.96 0.004 1 - 1200 117 LEU H H 7.91 0.015 1 - 1201 117 LEU HA H 4.15 0.010 1 - 1202 117 LEU HB2 H 1.55 0.015 2 - 1203 117 LEU HB3 H 1.55 0.015 2 - 1204 117 LEU HD1 H 0.87 0.015 2 - 1205 117 LEU HD2 H 0.82 0.015 2 - 1206 117 LEU HG H 1.56 . . - 1207 117 LEU C C 181.57 . . - 1208 117 LEU CA C 56.60 0.15 1 - 1209 117 LEU CB C 43.39 0.014 1 - 1210 117 LEU CD1 C 25.24 0.15 2 - 1211 117 LEU CD2 C 23.53 0.15 2 - 1212 117 LEU CG C 27.16 . . - 1213 117 LEU N N 129.49 0.001 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr15826.str.corr b/train_model/shifts/bmr15826.str.corr deleted file mode 100644 index 3f4d3e3..0000000 --- a/train_model/shifts/bmr15826.str.corr +++ /dev/null @@ -1,2284 +0,0 @@ -data_15826 - -#Corrected using PDB structure: 1MYWA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 12 V HA 3.78 4.56 -# 15 L HA 3.76 5.19 -# 28 S HA 3.75 5.05 -# 35 G HA 4.28 3.53 -# 44 L HA 3.43 5.10 -# 88 M HA 3.60 4.68 -#165 F HA 3.92 4.86 -#188 I HA 4.71 3.95 -#198 N HA 6.43 4.82 -#225 T HA 3.93 4.97 -# -#After reference correction, the following residues still -#have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 40 G CA 36.22 46.84 -#167 I CA 55.41 60.66 -#169 H CA 63.93 54.00 -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -#151 Y CB 33.66 39.07 -#169 H CB 38.77 30.39 -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -# 57 W N 107.03 123.16 -# 77 H N 125.75 110.04 -#214 K N 114.49 125.20 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -# 57 W H 6.20 9.00 -#210 D H 12.66 9.03 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.00 0.13 0.65 -0.05 -0.01 0.15 -# -#bmr15826.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr15826.str file): -#HA CA CB CO N HN -#N/A +0.39 +0.39 -0.05 -0.01 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 +/-0.11 +/-0.13 +/-0.13 +/-0.29 +/-0.05 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.758 0.952 0.993 0.725 0.848 0.662 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.144 0.800 0.843 0.884 1.969 0.356 -# -#*Note: CA and CB offsets differences were greater than 0.5ppm, -# Please check for possible misassignment or deuterate effects - - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -1H, 13C and 15N assignment of the Yellow Fluorescent Protein (YFP) Venus -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Hsu 'Shang-Te Danny' . . - 2 Beherens Caroline D. . - 3 Cabrita Lisa D. . - 4 Dobson Christopher M. . - - stop_ - - _BMRB_accession_number 15826 - _BMRB_flat_file_name bmr15826.str - _Entry_type new - _Submission_date 2008-06-25 - _Accession_date 2008-06-25 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details . - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 806 - '13C chemical shifts' 663 - '15N chemical shifts' 199 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2009-01-15 original author . - - stop_ - -save_ - - -save_Entry - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title '1H, 13C and 15N assignment of Yellow Fluorescent Protein (YFP) Venus' - _Citation_status published - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Hsu 'Shang-Te Danny' D. . - 2 Beherens Caroline D. . - 3 Cabrita Lisa D. . - 4 Dobson Christopher M. . - - stop_ - - _Journal_abbreviation 'Biomol. NMR Assignments' - _Journal_volume . - _Journal_issue . - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first . - _Page_last . - _Year . - _Details . - -save_ - - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name 'YFP Venus' - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - 'YFP Venus pH 7.4' $YFP - - stop_ - - _System_molecular_weight 28447 - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state . - - loop_ - _Biological_function - - 'Fluorescent Protein' - Biomarker - - stop_ - - _Database_query_date . - _Details . - -save_ - - -save_YFP - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common YFP - _Molecular_mass . - _Mol_thiol_state 'all free' - - loop_ - _Biological_function - - 'Fluorescent Protein' - Biomarker - - stop_ - - _Details . - _Residue_count 247 - _Mol_residue_sequence -; -MHHHHHHASVSKGEELFTGV -VPILVELDGDVNGHKFSVSG -EGEGDATYGKLTLKLICTTG -KLPVPWPTLVTTLGYGLQCF -ARYPDHMKQHDFFKSAMPEG -YVQERTIFFKDDGNYKTRAE -VKFEGDTLVNRIELKGIDFK -EDGNILGHKLEYNYNSHNVY -ITADKQKNGIKANFKIRHNI -EDGGVQLADHYQQNTPIGDG -PVLLPDNHYLSYQSALSKDP -NEKRDHMVLLEFVTAAGITL -GMDELYK -; - - loop_ - _Residue_seq_code - _Residue_author_seq_code - _Residue_label - - 1 -8 MET 2 -7 HIS 3 -6 HIS 4 -5 HIS 5 -4 HIS - 6 -3 HIS 7 -2 HIS 8 -1 ALA 9 0 SER 10 1 VAL - 11 2 SER 12 3 LYS 13 4 GLY 14 5 GLU 15 6 GLU - 16 7 LEU 17 8 PHE 18 9 THR 19 10 GLY 20 11 VAL - 21 12 VAL 22 13 PRO 23 14 ILE 24 15 LEU 25 16 VAL - 26 17 GLU 27 18 LEU 28 19 ASP 29 20 GLY 30 21 ASP - 31 22 VAL 32 23 ASN 33 24 GLY 34 25 HIS 35 26 LYS - 36 27 PHE 37 28 SER 38 29 VAL 39 30 SER 40 31 GLY - 41 32 GLU 42 33 GLY 43 34 GLU 44 35 GLY 45 36 ASP - 46 37 ALA 47 38 THR 48 39 TYR 49 40 GLY 50 41 LYS - 51 42 LEU 52 43 THR 53 44 LEU 54 45 LYS 55 46 LEU - 56 47 ILE 57 48 CYS 58 49 THR 59 50 THR 60 51 GLY - 61 52 LYS 62 53 LEU 63 54 PRO 64 55 VAL 65 56 PRO - 66 57 TRP 67 58 PRO 68 59 THR 69 60 LEU 70 61 VAL - 71 62 THR 72 63 THR 73 64 LEU 74 65 GLY 75 66 TYR - 76 67 GLY 77 68 LEU 78 69 GLN 79 70 CYS 80 71 PHE - 81 72 ALA 82 73 ARG 83 74 TYR 84 75 PRO 85 76 ASP - 86 77 HIS 87 78 MET 88 79 LYS 89 80 GLN 90 81 HIS - 91 82 ASP 92 83 PHE 93 84 PHE 94 85 LYS 95 86 SER - 96 87 ALA 97 88 MET 98 89 PRO 99 90 GLU 100 91 GLY - 101 92 TYR 102 93 VAL 103 94 GLN 104 95 GLU 105 96 ARG - 106 97 THR 107 98 ILE 108 99 PHE 109 100 PHE 110 101 LYS - 111 102 ASP 112 103 ASP 113 104 GLY 114 105 ASN 115 106 TYR - 116 107 LYS 117 108 THR 118 109 ARG 119 110 ALA 120 111 GLU - 121 112 VAL 122 113 LYS 123 114 PHE 124 115 GLU 125 116 GLY - 126 117 ASP 127 118 THR 128 119 LEU 129 120 VAL 130 121 ASN - 131 122 ARG 132 123 ILE 133 124 GLU 134 125 LEU 135 126 LYS - 136 127 GLY 137 128 ILE 138 129 ASP 139 130 PHE 140 131 LYS - 141 132 GLU 142 133 ASP 143 134 GLY 144 135 ASN 145 136 ILE - 146 137 LEU 147 138 GLY 148 139 HIS 149 140 LYS 150 141 LEU - 151 142 GLU 152 143 TYR 153 144 ASN 154 145 TYR 155 146 ASN - 156 147 SER 157 148 HIS 158 149 ASN 159 150 VAL 160 151 TYR - 161 152 ILE 162 153 THR 163 154 ALA 164 155 ASP 165 156 LYS - 166 157 GLN 167 158 LYS 168 159 ASN 169 160 GLY 170 161 ILE - 171 162 LYS 172 163 ALA 173 164 ASN 174 165 PHE 175 166 LYS - 176 167 ILE 177 168 ARG 178 169 HIS 179 170 ASN 180 171 ILE - 181 172 GLU 182 173 ASP 183 174 GLY 184 175 GLY 185 176 VAL - 186 177 GLN 187 178 LEU 188 179 ALA 189 180 ASP 190 181 HIS - 191 182 TYR 192 183 GLN 193 184 GLN 194 185 ASN 195 186 THR - 196 187 PRO 197 188 ILE 198 189 GLY 199 190 ASP 200 191 GLY - 201 192 PRO 202 193 VAL 203 194 LEU 204 195 LEU 205 196 PRO - 206 197 ASP 207 198 ASN 208 199 HIS 209 200 TYR 210 201 LEU - 211 202 SER 212 203 TYR 213 204 GLN 214 205 SER 215 206 ALA - 216 207 LEU 217 208 SER 218 209 LYS 219 210 ASP 220 211 PRO - 221 212 ASN 222 213 GLU 223 214 LYS 224 215 ARG 225 216 ASP - 226 217 HIS 227 218 MET 228 219 VAL 229 220 LEU 230 221 LEU - 231 222 GLU 232 223 PHE 233 224 VAL 234 225 THR 235 226 ALA - 236 227 ALA 237 228 GLY 238 229 ILE 239 230 THR 240 231 LEU - 241 232 GLY 242 233 MET 243 234 ASP 244 235 GLU 245 236 LEU - 246 237 TYR 247 238 LYS - - stop_ - - _Sequence_homology_query_date . - _Sequence_homology_query_revised_last_date . - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1MYW 'YFP Venus' . . . . . - - stop_ - -save_ - - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - _Details - - $YFP 'Aequorea victoria' 6100 Eukaryota Metazoa Aequorea victoria 'Engineered by mutation-prone PCR selection' - - stop_ - -save_ - - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $YFP 'recombinant technology' . Escherichia coli . N/A - - stop_ - -save_ - - -save_13C/15N_YFP - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $YFP 0.4 mM '[U-98% 13C; U-98% 15N]' - TRIS 20 mM 'natural abundance' - - stop_ - -save_ - - -save_2H/13C/15N_YFP - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $YFP 0.4 mM '[U-13C; U-15N; U-2H]' - TRIS 20 mM 'natural abundance' - - stop_ - -save_ - - -save_[U-15N,_13C-F,I,L,V]_YFP - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $YFP 0.4 mM '[U-15N; 13C-I,L,V,F]' - TRIS 20 mM 'natural abundance' - - stop_ - -save_ - - -save_[U-15N,_13C-F,_\K]_YFP - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $YFP 0.4 mM '[U-15N; 13C-F,\K]' - TRIS 20 mM 'natural abundance' - - stop_ - -save_ - - -save_[U-15N,_\K\L]_YFP - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $YFP 0.4 mM [U-15N-\K\L] - TRIS 20 mM 'natural abundance' - - stop_ - -save_ - - -save_[U-15N,_\M\K\I\L]_YFP - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $YFP 0.4 mM [U-15N-\M\K\I\L] - TRIS 20 mM 'natural abundance' - - stop_ - -save_ - - -save_[U-15N,_\M\I]_YFP - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $YFP 0.4 mM [U-15N-\M\I] - TRIS 20 mM 'natural abundance' - - stop_ - -save_ - - -save_[U-15N,_13C-L,V]_YFP - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $YFP 0.4 mM '[U-15N, 13C-L,V]' - TRIS 20 mM 'natural abundance' - - stop_ - -save_ - - -save_SPARKY - _Saveframe_category software - - _Name SPARKY - _Version 3.1 - - loop_ - _Vendor - _Address - _Electronic_address - - Goddard . . - - stop_ - - loop_ - _Task - - 'data analysis' - - stop_ - - _Details . - -save_ - - -save_NMRPipe - _Saveframe_category software - - _Name NMRPipe - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . - - stop_ - - loop_ - _Task - - processing - - stop_ - - _Details . - -save_ - - -save_700 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 700 - _Details 'Cryo TXI' - -save_ - - -save_500 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 500 - _Details 'Cryo TCI' - -save_ - - -save_2D_1H-15N_HSQC_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $2H/13C/15N_YFP - -save_ - - -save_3D_HNCO_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCO' - _Sample_label $2H/13C/15N_YFP - -save_ - - -save_3D_HNCACB_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCACB' - _Sample_label $2H/13C/15N_YFP - -save_ - - -save_3D_intra-HNCACB_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D intra-HNCACB' - _Sample_label $2H/13C/15N_YFP - -save_ - - -save_3D_HN(CA)CO_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HN(CA)CO' - _Sample_label $2H/13C/15N_YFP - -save_ - - -save_2D_1H-15N_TROSY_6 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N TROSY' - _Sample_label $2H/13C/15N_YFP - -save_ - - -save_3D_HcCH-TOCSY_7 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HcCH-TOCSY' - _Sample_label $[U-15N,_13C-F,I,L,V]_YFP - -save_ - - -save_2D_1H-13C_HSQC_8 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-13C HSQC' - _Sample_label $[U-15N,_13C-F,I,L,V]_YFP - -save_ - - -save_3D_hCCH-TOCSY_9 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D hCCH-TOCSY' - _Sample_label $[U-15N,_13C-F,I,L,V]_YFP - -save_ - - -save_3D_HBHA(CO)NH_10 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HBHA(CO)NH' - _Sample_label $2H/13C/15N_YFP - -save_ - - -save_3D_HCCH-COSY_11 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HCCH-COSY' - _Sample_label $[U-15N,_13C-F,I,L,V]_YFP - -save_ - - -save_2D_HNCO_12 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D HNCO' - _Sample_label $[U-15N,_13C-F,I,L,V]_YFP - -save_ - - -save_2D_HNCO_13 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D HNCO' - _Sample_label $[U-15N,_13C-F,_\K]_YFP - -save_ - - -save_2D_HNCO_14 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D HNCO' - _Sample_label $[U-15N,_13C-L,V]_YFP - -save_ - - -save_2D_1H-15N_HSQC_15 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $[U-15N,_\K\L]_YFP - -save_ - - -save_2D_1H-15N_HSQC_16 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $[U-15N,_\M\K\I\L]_YFP - -save_ - - -save_2D_1H-15N_HSQC_17 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $[U-15N,_\M\I]_YFP - -save_ - - -save_3D_1H-15N_NOESY_18 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 1H-15N NOESY' - _Sample_label $[U-15N,_13C-F,I,L,V]_YFP - -save_ - - -save_3D_1H-13C_NOESY_19 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 1H-13C NOESY' - _Sample_label $[U-15N,_13C-F,I,L,V]_YFP - -save_ - - -save_310 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 310 . K - pH 7.4 . pH - pressure 1 . atm - 'ionic strength' 0.0 . M - - stop_ - -save_ - - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - water H 1 protons ppm 4.755 internal direct . . . 1.000000000 - water C 13 protons ppm 0.00 . indirect . . . 0.251449530 - water N 15 protons ppm 0.00 . indirect . . . 0.101329118 - - stop_ - -save_ - - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Software_label - - $SPARKY - - stop_ - - loop_ - _Sample_label - - $2H/13C/15N_YFP - $[U-15N,_13C-F,I,L,V]_YFP - $[U-15N,_13C-F,_\K]_YFP - $[U-15N,_13C-L,V]_YFP - $[U-15N,_\K\L]_YFP - $[U-15N,_\M\K\I\L]_YFP - $[U-15N,_\M\I]_YFP - - stop_ - - _Sample_conditions_label $310 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name 'YFP Venus pH 7.4' - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 2 SER H H 8.17 0.026 1 - 2 2 SER C C 174.05 0.000 1 - 3 2 SER CA C 58.40 -0.030 1 - 4 2 SER CB C 64.84 -0.020 1 - 5 2 SER N N 118.26 0.095 1 - 6 3 LYS H H 8.35 0.019 1 - 7 3 LYS C C 178.00 0.050 1 - 8 3 LYS CA C 56.92 -0.035 1 - 10 3 LYS N N 122.09 0.142 1 - 11 4 GLY H H 8.27 0.000 1 - 12 4 GLY C C 176.05 0.000 1 - 13 4 GLY CA C 47.39 -0.150 1 - 14 4 GLY N N 109.17 0.000 1 - 15 5 GLU H H 8.15 0.000 1 - 16 5 GLU C C 178.95 0.000 1 - 17 5 GLU CA C 59.81 -0.130 1 - 18 5 GLU CB C 28.82 0.000 1 - 19 5 GLU N N 118.93 0.000 1 - 20 6 GLU H H 7.88 0.023 1 - 21 6 GLU HA H 3.98 0.000 1 - 22 6 GLU HB2 H 2.00 0.000 2 - 23 6 GLU HB3 H 2.00 0.000 2 - 24 6 GLU C C 177.75 0.000 1 - 25 6 GLU CA C 58.45 0.035 1 - 26 6 GLU CB C 29.13 -0.045 1 - 27 6 GLU N N 118.52 0.024 1 - 28 7 LEU H H 7.56 0.034 1 - 29 7 LEU HB2 H 0.79 0.000 2 - 30 7 LEU HB3 H 0.79 0.000 2 - 31 7 LEU HD1 H 0.34 0.000 2 - 32 7 LEU HD2 H 0.36 0.000 2 - 33 7 LEU C C 177.10 0.050 1 - 34 7 LEU CA C 55.96 0.010 1 - 35 7 LEU CB C 40.76 0.105 1 - 36 7 LEU CD1 C 26.32 0.000 2 - 37 7 LEU CD2 C 22.40 0.000 2 - 38 7 LEU N N 117.14 0.024 1 - 39 8 PHE H H 7.60 0.030 1 - 40 8 PHE HA H 4.62 0.000 1 - 41 8 PHE HB2 H 3.55 0.000 2 - 42 8 PHE HB3 H 2.60 0.000 2 - 43 8 PHE C C 176.35 0.000 1 - 44 8 PHE CA C 58.24 0.010 1 - 45 8 PHE CB C 39.46 -0.040 1 - 46 8 PHE N N 113.85 0.003 1 - 47 9 THR H H 7.39 0.032 1 - 48 9 THR HA H 4.07 0.000 1 - 49 9 THR HB H 4.28 0.000 1 - 50 9 THR C C 174.05 0.000 1 - 51 9 THR CA C 64.08 -0.005 1 - 53 9 THR N N 113.36 0.002 1 - 54 10 GLY H H 8.06 0.032 1 - 55 10 GLY HA2 H 4.40 0.000 2 - 56 10 GLY HA3 H 3.65 0.000 2 - 57 10 GLY C C 172.35 0.000 1 - 58 10 GLY CA C 44.10 0.000 1 - 59 10 GLY N N 111.31 0.005 1 - 60 11 VAL H H 8.20 0.036 1 - 61 11 VAL HA H 4.32 0.010 1 - 62 11 VAL HB H 1.85 0.050 1 - 63 11 VAL HG1 H 0.96 0.000 2 - 64 11 VAL HG2 H 0.78 0.000 2 - 65 11 VAL C C 176.75 0.000 1 - 66 11 VAL CA C 63.25 0.035 1 - 67 11 VAL CB C 32.33 0.000 1 - 68 11 VAL CG1 C 22.25 0.000 2 - 69 11 VAL CG2 C 21.78 0.000 2 - 70 11 VAL N N 121.17 0.021 1 - 71 12 VAL H H 9.13 0.029 1 - 72 12 VAL HA H 3.78 0.000 1 - 73 12 VAL HG1 H 1.29 0.000 2 - 74 12 VAL HG2 H 1.23 0.000 2 - 75 12 VAL C C 173.85 0.000 1 - 76 12 VAL CA C 59.31 0.000 1 - 77 12 VAL CB C 36.29 0.000 1 - 78 12 VAL CG1 C 22.64 0.000 2 - 79 12 VAL CG2 C 22.49 0.000 2 - 81 13 PRO C C 175.25 0.000 1 - 82 13 PRO CA C 64.81 0.000 1 - 83 13 PRO CB C 31.99 0.000 1 - 84 14 ILE H H 7.98 0.030 1 - 85 14 ILE HA H 5.34 0.000 1 - 86 14 ILE HD1 H 0.93 0.000 1 - 87 14 ILE HG2 H 0.96 0.000 1 - 88 14 ILE C C 176.20 -0.050 1 - 89 14 ILE CA C 59.55 0.000 1 - 90 14 ILE CB C 43.04 -0.040 1 - 91 14 ILE CD1 C 14.46 0.000 1 - 92 14 ILE CG2 C 18.32 0.000 1 - 93 14 ILE N N 118.52 0.016 1 - 94 15 LEU H H 8.77 0.033 1 - 95 15 LEU HA H 3.76 0.000 1 - 96 15 LEU HB2 H 1.51 0.000 2 - 97 15 LEU HB3 H 1.51 0.000 2 - 98 15 LEU HD1 H 0.21 0.000 2 - 99 15 LEU HD2 H 0.15 0.000 2 - 100 15 LEU C C 174.75 0.000 1 - 101 15 LEU CA C 54.34 0.045 1 - 102 15 LEU CB C 45.94 0.000 1 - 103 15 LEU CD1 C 28.05 0.000 2 - 104 15 LEU CD2 C 25.53 0.000 2 - 105 15 LEU N N 128.73 0.021 1 - 106 16 VAL H H 8.50 0.037 1 - 107 16 VAL HA H 5.03 0.002 1 - 108 16 VAL HB H 1.51 0.000 1 - 109 16 VAL HG1 H 0.92 0.000 2 - 110 16 VAL HG2 H 0.91 0.000 2 - 111 16 VAL C C 174.50 -0.050 1 - 112 16 VAL CA C 60.06 0.015 1 - 113 16 VAL CB C 35.16 -0.080 1 - 114 16 VAL CG1 C 23.25 0.000 2 - 115 16 VAL CG2 C 23.49 0.000 2 - 116 16 VAL N N 122.07 0.004 1 - 117 17 GLU H H 8.65 0.033 1 - 118 17 GLU HA H 5.01 0.006 1 - 119 17 GLU HB2 H 1.99 0.000 2 - 120 17 GLU HB3 H 1.77 0.000 2 - 121 17 GLU C C 173.50 0.050 1 - 122 17 GLU CA C 55.74 0.020 1 - 123 17 GLU CB C 33.92 0.055 1 - 124 17 GLU N N 125.37 0.017 1 - 125 18 LEU H H 9.24 0.036 1 - 126 18 LEU HA H 5.19 0.000 1 - 127 18 LEU HB2 H 1.45 0.000 2 - 128 18 LEU HB3 H 1.29 0.000 2 - 129 18 LEU HD1 H 0.69 0.000 2 - 130 18 LEU HD2 H 0.56 0.000 2 - 131 18 LEU C C 173.75 0.100 1 - 132 18 LEU CA C 54.00 0.030 1 - 133 18 LEU CB C 44.89 0.070 1 - 134 18 LEU CD1 C 28.31 0.000 2 - 135 18 LEU CD2 C 27.21 0.000 2 - 136 18 LEU N N 125.50 0.036 1 - 137 19 ASP H H 8.22 0.033 1 - 138 19 ASP HA H 4.96 0.000 1 - 139 19 ASP HB2 H 2.54 0.000 2 - 140 19 ASP HB3 H 2.54 0.000 2 - 141 19 ASP C C 174.45 0.000 1 - 142 19 ASP CA C 54.03 -0.015 1 - 144 19 ASP N N 128.19 0.011 1 - 145 20 GLY H H 8.34 0.028 1 - 146 20 GLY HA2 H 4.87 0.000 2 - 147 20 GLY HA3 H 4.87 0.000 2 - 148 20 GLY C C 172.25 0.000 1 - 149 20 GLY CA C 43.93 -0.025 1 - 150 20 GLY N N 110.65 0.042 1 - 151 21 ASP H H 7.04 0.032 1 - 152 21 ASP HA H 4.97 0.000 1 - 153 21 ASP C C 176.35 0.000 1 - 154 21 ASP CA C 53.72 0.000 1 - 155 21 ASP CB C 43.60 0.000 1 - 156 21 ASP N N 120.30 0.105 1 - 157 22 VAL H H 8.45 0.000 1 - 158 22 VAL HA H 4.58 0.000 1 - 159 22 VAL HB H 1.60 0.000 1 - 160 22 VAL C C 174.95 0.000 1 - 161 22 VAL CA C 60.94 0.000 1 - 162 22 VAL CB C 34.07 0.000 1 - 163 22 VAL N N 123.55 0.000 1 - 164 23 ASN H H 9.04 0.053 1 - 165 23 ASN HA H 4.32 0.005 1 - 166 23 ASN HB2 H 3.47 0.000 2 - 167 23 ASN HB3 H 2.57 0.000 2 - 168 23 ASN C C 173.75 0.000 1 - 169 23 ASN CA C 54.75 0.020 1 - 171 23 ASN N N 127.56 0.290 1 - 172 24 GLY H H 8.11 0.050 1 - 173 24 GLY HA2 H 4.01 0.000 2 - 174 24 GLY HA3 H 3.72 0.000 2 - 175 24 GLY C C 174.45 0.000 1 - 176 24 GLY CA C 45.86 -0.040 1 - 177 24 GLY N N 104.31 0.021 1 - 178 25 HIS H H 8.00 0.000 1 - 179 25 HIS HA H 4.54 0.005 1 - 180 25 HIS HB2 H 3.29 0.000 2 - 181 25 HIS HB3 H 2.86 0.000 2 - 182 25 HIS C C 174.85 0.000 1 - 183 25 HIS CA C 55.49 0.085 1 - 184 25 HIS CB C 29.15 0.020 1 - 185 25 HIS N N 121.13 0.000 1 - 186 26 LYS H H 8.59 0.040 1 - 187 26 LYS HA H 4.88 0.010 1 - 188 26 LYS HB2 H 1.70 0.000 2 - 189 26 LYS HB3 H 1.70 0.000 2 - 190 26 LYS C C 177.05 0.000 1 - 191 26 LYS CA C 56.40 -0.160 1 - 192 26 LYS CB C 33.05 -0.030 1 - 193 26 LYS N N 126.02 0.013 1 - 194 27 PHE H H 8.35 0.040 1 - 195 27 PHE HA H 5.06 0.000 1 - 196 27 PHE HB2 H 2.88 0.000 2 - 197 27 PHE HB3 H 2.44 0.000 2 - 198 27 PHE C C 172.35 0.000 1 - 199 27 PHE CA C 56.00 -0.090 1 - 200 27 PHE CB C 41.44 0.010 1 - 201 27 PHE N N 118.41 0.044 1 - 202 28 SER H H 7.74 0.036 1 - 203 28 SER HA H 3.75 0.150 1 - 204 28 SER HB2 H 3.91 0.000 1 - 205 28 SER HB3 H 3.58 0.000 1 - 206 28 SER C C 172.90 -0.050 1 - 207 28 SER CA C 57.75 -0.010 1 - 208 28 SER CB C 66.25 0.005 1 - 209 28 SER N N 114.53 0.009 1 - 210 29 VAL H H 9.06 0.037 1 - 211 29 VAL HA H 5.45 0.050 1 - 212 29 VAL HB H 1.86 0.000 1 - 213 29 VAL HG1 H 1.10 0.000 2 - 214 29 VAL HG2 H 0.99 0.000 2 - 215 29 VAL C C 174.20 0.050 1 - 216 29 VAL CA C 60.01 0.000 1 - 217 29 VAL CB C 36.80 -0.015 1 - 218 29 VAL CG1 C 22.76 0.000 2 - 219 29 VAL CG2 C 22.85 0.000 2 - 220 29 VAL N N 123.66 0.013 1 - 221 30 SER H H 9.10 0.032 1 - 222 30 SER HA H 5.44 0.000 1 - 223 30 SER HB2 H 3.88 0.000 2 - 224 30 SER HB3 H 3.88 0.000 2 - 225 30 SER C C 173.90 -0.050 1 - 226 30 SER CA C 56.83 0.020 1 - 228 30 SER N N 121.72 0.017 1 - 229 31 GLY H H 9.20 0.023 1 - 230 31 GLY HA2 H 4.99 0.000 2 - 231 31 GLY HA3 H 4.08 0.000 2 - 232 31 GLY C C 171.35 0.000 1 - 233 31 GLY CA C 46.32 0.010 1 - 234 31 GLY N N 109.95 0.034 1 - 235 32 GLU H H 8.07 0.032 1 - 236 32 GLU HA H 5.35 0.010 1 - 237 32 GLU HB2 H 2.08 0.000 2 - 238 32 GLU HB3 H 2.08 0.000 2 - 239 32 GLU C C 175.45 0.000 1 - 240 32 GLU CA C 54.19 0.005 1 - 242 32 GLU N N 116.46 0.019 1 - 243 33 GLY H H 8.13 0.030 1 - 244 33 GLY HA2 H 4.90 0.000 2 - 245 33 GLY HA3 H 4.05 0.000 2 - 246 33 GLY C C 172.45 0.000 1 - 247 33 GLY CA C 46.10 0.000 1 - 248 33 GLY N N 108.47 0.016 1 - 249 34 GLU H H 8.51 0.032 1 - 250 34 GLU HA H 5.14 0.000 1 - 251 34 GLU HB2 H 1.83 0.000 2 - 252 34 GLU HB3 H 1.59 0.000 2 - 253 34 GLU C C 174.45 0.000 1 - 254 34 GLU CA C 55.23 -0.005 1 - 256 34 GLU N N 120.95 0.027 1 - 257 35 GLY H H 8.88 0.029 1 - 258 35 GLY HA2 H 4.28 0.000 2 - 259 35 GLY HA3 H 4.28 0.000 2 - 260 35 GLY C C 171.15 0.000 1 - 261 35 GLY CA C 43.58 -0.005 1 - 262 35 GLY N N 109.54 0.001 1 - 263 36 ASP H H 8.92 0.028 1 - 264 36 ASP HB2 H 2.92 0.000 2 - 265 36 ASP HB3 H 2.92 0.000 2 - 266 36 ASP C C 177.25 0.000 1 - 267 36 ASP CA C 52.67 0.080 1 - 268 36 ASP N N 122.43 0.032 1 - 269 37 ALA H H 10.71 0.034 1 - 270 37 ALA HB H 1.62 0.000 1 - 271 37 ALA C C 178.65 0.000 1 - 272 37 ALA CA C 54.06 0.005 1 - 273 37 ALA CB C 20.44 0.000 1 - 274 37 ALA N N 129.99 0.005 1 - 275 38 THR H H 9.00 0.036 1 - 276 38 THR C C 175.25 0.000 1 - 277 38 THR CA C 66.27 0.065 1 - 279 38 THR N N 115.66 0.039 1 - 280 39 TYR H H 7.03 0.033 1 - 282 39 TYR CA C 58.63 0.000 1 - 283 39 TYR N N 117.01 0.011 1 - 284 40 GLY H H 8.31 0.000 1 - 287 42 LEU HD1 H 0.24 0.000 2 - 288 42 LEU C C 174.40 0.350 1 - 289 42 LEU CA C 54.42 -0.460 1 - 290 42 LEU CB C 42.53 -1.920 1 - 291 42 LEU CD1 C 22.23 0.000 2 - 292 43 THR H H 8.15 0.000 1 - 293 43 THR HA H 5.03 0.000 1 - 294 43 THR HB H 3.79 0.000 1 - 295 43 THR C C 173.15 0.000 1 - 296 43 THR CA C 60.68 0.020 1 - 297 43 THR CB C 71.15 0.045 1 - 298 43 THR N N 116.49 0.000 1 - 299 44 LEU H H 8.96 0.032 1 - 300 44 LEU HA H 3.43 0.000 1 - 301 44 LEU HB2 H 1.37 0.000 2 - 302 44 LEU HB3 H 0.95 0.000 2 - 303 44 LEU HD1 H 0.59 0.000 2 - 304 44 LEU HD2 H 0.57 0.000 2 - 305 44 LEU C C 174.45 0.000 1 - 306 44 LEU CA C 53.67 0.005 1 - 307 44 LEU CB C 48.94 0.010 1 - 308 44 LEU CD1 C 26.62 0.000 2 - 309 44 LEU CD2 C 24.46 0.000 2 - 310 44 LEU N N 123.13 0.013 1 - 311 45 LYS H H 8.40 0.033 1 - 312 45 LYS HA H 4.86 0.000 1 - 313 45 LYS C C 174.95 0.000 1 - 314 45 LYS CA C 56.42 -0.035 1 - 315 45 LYS CB C 33.07 -0.005 1 - 316 45 LYS N N 121.58 0.025 1 - 317 46 LEU H H 8.95 0.028 1 - 318 46 LEU HA H 5.00 0.000 1 - 319 46 LEU C C 174.10 -0.050 1 - 320 46 LEU CA C 53.47 0.000 1 - 321 46 LEU CB C 42.89 0.115 1 - 322 46 LEU N N 129.05 0.018 1 - 323 47 ILE H H 9.26 0.034 1 - 324 47 ILE HA H 4.70 0.000 1 - 325 47 ILE HD1 H 0.75 0.000 1 - 326 47 ILE HG12 H 1.47 0.000 2 - 327 47 ILE HG13 H 1.12 0.000 2 - 328 47 ILE HG2 H 0.83 0.000 1 - 329 47 ILE C C 175.95 0.100 1 - 330 47 ILE CA C 59.73 0.000 1 - 331 47 ILE CB C 41.49 0.000 1 - 332 47 ILE CD1 C 13.43 0.000 1 - 333 47 ILE CG1 C 28.07 0.006 1 - 334 47 ILE CG2 C 18.47 0.000 1 - 335 47 ILE N N 119.33 0.011 1 - 336 48 CYS H H 8.69 0.038 1 - 337 48 CYS HA H 4.59 0.000 1 - 338 48 CYS HB2 H 3.30 0.000 2 - 339 48 CYS HB3 H 2.73 0.000 2 - 340 48 CYS C C 175.60 0.350 1 - 341 48 CYS CA C 59.80 1.190 1 - 342 48 CYS CB C 30.73 3.360 1 - 343 48 CYS N N 120.68 0.013 1 - 344 49 THR H H 8.43 0.030 1 - 345 49 THR HA H 4.39 0.000 1 - 346 49 THR C C 176.00 -0.050 1 - 347 49 THR CA C 63.57 -0.035 1 - 348 49 THR CB C 68.17 0.000 1 - 349 49 THR N N 121.12 0.003 1 - 350 50 THR H H 7.95 0.030 1 - 351 50 THR HA H 4.64 0.000 1 - 352 50 THR HB H 4.38 0.000 1 - 353 50 THR C C 174.05 0.000 1 - 354 50 THR CA C 61.60 0.010 1 - 356 50 THR N N 110.18 0.009 1 - 357 51 GLY H H 7.30 0.044 1 - 358 51 GLY HA2 H 4.43 0.000 2 - 359 51 GLY HA3 H 3.49 0.000 2 - 360 51 GLY C C 172.15 0.000 1 - 361 51 GLY CA C 45.46 0.015 1 - 362 51 GLY N N 110.38 0.036 1 - 363 52 LYS H H 8.35 0.021 1 - 364 52 LYS HA H 4.44 0.000 1 - 365 52 LYS HB2 H 1.49 0.000 2 - 366 52 LYS HB3 H 1.49 0.000 2 - 367 52 LYS C C 177.45 0.000 1 - 368 52 LYS CA C 55.14 0.010 1 - 369 52 LYS CB C 32.86 -0.020 1 - 370 52 LYS N N 125.90 0.227 1 - 371 53 LEU H H 9.36 0.043 1 - 372 53 LEU HD1 H -0.26 0.000 1 - 373 53 LEU HD2 H -1.07 0.000 1 - 377 53 LEU CD1 C 25.24 0.000 2 - 378 53 LEU CD2 C 24.28 0.000 2 - 380 55 VAL HG1 H 0.24 0.000 2 - 381 55 VAL HG2 H -0.21 0.000 2 - 382 55 VAL CG1 C 22.23 0.000 2 - 383 55 VAL CG2 C 15.94 0.000 2 - 385 56 PRO CA C 64.13 0.000 1 - 386 57 TRP H H 6.05 0.028 1 - 387 57 TRP HE1 H 10.27 0.041 1 - 388 57 TRP CA C 56.72 0.000 1 - 391 57 TRP NE1 N 132.28 0.027 1 - 392 58 PRO HA H 4.49 0.000 1 - 393 58 PRO C C 179.75 0.000 1 - 394 58 PRO CA C 66.19 0.000 1 - 395 59 THR H H 7.72 0.032 1 - 396 59 THR C C 174.35 0.000 1 - 397 59 THR CA C 64.83 0.060 1 - 398 59 THR CB C 69.09 -0.110 1 - 399 59 THR N N 103.80 0.015 1 - 400 60 LEU H H 8.03 0.036 1 - 401 60 LEU HB2 H 1.71 0.000 2 - 402 60 LEU HB3 H 1.71 0.000 2 - 403 60 LEU HD1 H 0.52 0.000 1 - 404 60 LEU HD2 H 0.47 0.000 1 - 405 60 LEU C C 177.05 0.000 1 - 406 60 LEU CA C 54.64 0.115 1 - 407 60 LEU CB C 43.01 -0.060 1 - 408 60 LEU CD1 C 27.97 0.000 2 - 409 60 LEU CD2 C 23.45 0.000 2 - 410 60 LEU N N 118.54 0.025 1 - 411 61 VAL H H 7.07 0.037 1 - 412 61 VAL HG1 H 0.99 0.000 2 - 413 61 VAL HG2 H 0.29 0.000 2 - 414 61 VAL C C 175.95 0.000 1 - 415 61 VAL CA C 68.62 0.055 1 - 416 61 VAL CB C 31.92 0.000 1 - 417 61 VAL CG1 C 26.40 0.000 2 - 418 61 VAL CG2 C 19.48 0.000 2 - 419 61 VAL N N 122.51 0.004 1 - 420 62 THR H H 8.20 0.037 1 - 422 62 THR CA C 63.58 0.000 1 - 423 62 THR CB C 68.44 0.000 1 - 424 62 THR N N 106.60 0.030 1 - 425 63 THR H H 7.47 0.032 1 - 426 63 THR HA H 4.61 0.000 1 - 430 68 LEU HD1 H 0.91 0.000 1 - 431 68 LEU HD2 H 0.97 0.000 1 - 432 68 LEU C C 176.05 0.000 1 - 433 68 LEU CD1 C 28.35 0.000 2 - 434 68 LEU CD2 C 19.01 0.000 2 - 435 69 GLN H H 8.70 0.037 1 - 436 69 GLN C C 174.15 0.000 1 - 437 69 GLN CA C 58.81 0.070 1 - 438 69 GLN CB C 25.45 -0.025 1 - 439 69 GLN N N 124.69 0.020 1 - 440 70 CYS H H 6.83 0.035 1 - 441 70 CYS HA H 4.63 0.000 1 - 442 70 CYS C C 172.25 0.000 1 - 443 70 CYS CA C 56.79 -0.015 1 - 444 70 CYS CB C 28.02 -0.030 1 - 445 70 CYS N N 111.20 0.021 1 - 446 71 PHE H H 6.65 0.033 1 - 447 71 PHE C C 171.85 0.000 1 - 448 71 PHE CA C 60.10 0.020 1 - 449 71 PHE CB C 38.65 -0.080 1 - 450 71 PHE N N 116.07 0.004 1 - 451 72 ALA H H 6.49 0.033 1 - 452 72 ALA HB H 0.97 0.000 1 - 453 72 ALA C C 176.20 -0.050 1 - 454 72 ALA CA C 52.40 0.005 1 - 455 72 ALA CB C 20.76 -0.040 1 - 456 72 ALA N N 116.93 0.029 1 - 457 73 ARG H H 7.88 0.038 1 - 458 73 ARG HA H 4.62 0.000 1 - 463 76 ASP HB2 H 2.63 0.000 2 - 464 76 ASP HB3 H 2.51 0.000 2 - 465 76 ASP C C 176.35 0.000 1 - 466 77 HIS H H 7.71 0.000 1 - 467 77 HIS HB2 H 3.29 0.000 2 - 468 77 HIS HB3 H 2.88 0.000 2 - 469 77 HIS C C 175.05 0.000 1 - 470 77 HIS CA C 58.11 -0.055 1 - 471 77 HIS CB C 29.69 0.000 1 - 472 77 HIS N N 125.75 0.000 1 - 473 78 MET H H 8.00 0.037 1 - 474 78 MET HA H 4.47 0.030 1 - 475 78 MET HB2 H 2.24 0.000 2 - 476 78 MET HB3 H 1.38 0.000 2 - 477 78 MET C C 175.95 0.000 1 - 478 78 MET CA C 55.15 0.010 1 - 479 78 MET CB C 34.07 0.045 1 - 480 78 MET N N 116.77 0.036 1 - 481 79 LYS H H 7.17 0.035 1 - 482 79 LYS HA H 3.59 0.000 1 - 483 79 LYS C C 178.05 0.000 1 - 484 79 LYS CA C 60.36 0.005 1 - 485 79 LYS CB C 32.21 -0.050 1 - 486 79 LYS N N 120.42 0.005 1 - 487 80 GLN H H 9.04 0.051 1 - 488 80 GLN HA H 3.95 0.005 1 - 489 80 GLN HB2 H 1.65 0.000 2 - 490 80 GLN HB3 H 1.65 0.000 2 - 491 80 GLN C C 173.55 0.000 1 - 492 80 GLN CA C 57.06 0.005 1 - 493 80 GLN CB C 26.71 -0.050 1 - 494 80 GLN N N 117.10 0.068 1 - 495 81 HIS H H 7.55 0.032 1 - 496 81 HIS HA H 4.25 0.000 1 - 497 81 HIS C C 173.85 0.000 1 - 498 81 HIS CA C 55.30 0.020 1 - 499 81 HIS CB C 30.99 0.005 1 - 500 81 HIS N N 116.37 0.013 1 - 501 82 ASP H H 6.42 0.033 1 - 502 82 ASP HA H 3.84 0.000 1 - 503 82 ASP HB2 H 2.31 0.000 2 - 504 82 ASP HB3 H 2.31 0.000 2 - 505 82 ASP C C 175.15 0.000 1 - 506 82 ASP CA C 52.30 -0.020 1 - 507 82 ASP CB C 38.00 -0.075 1 - 508 82 ASP N N 118.39 0.012 1 - 509 83 PHE H H 8.14 0.033 1 - 510 83 PHE C C 177.25 0.000 1 - 511 83 PHE CA C 60.20 0.030 1 - 512 83 PHE CB C 39.88 0.000 1 - 513 83 PHE N N 126.14 0.026 1 - 514 84 PHE H H 6.74 0.029 1 - 515 84 PHE C C 177.40 -0.050 1 - 516 84 PHE CA C 59.70 0.085 1 - 517 84 PHE CB C 37.77 0.000 1 - 518 84 PHE N N 113.65 0.045 1 - 519 85 LYS H H 7.16 0.000 1 - 520 85 LYS C C 178.85 0.000 1 - 521 85 LYS CA C 59.69 0.010 1 - 522 85 LYS CB C 31.92 0.060 1 - 523 85 LYS N N 112.36 0.000 1 - 524 86 SER H H 6.82 0.034 1 - 525 86 SER HA H 3.86 0.000 1 - 526 86 SER C C 174.15 0.000 1 - 527 86 SER CA C 60.86 -0.035 1 - 528 86 SER CB C 63.12 -0.015 1 - 529 86 SER N N 114.51 0.003 1 - 530 87 ALA H H 6.68 0.032 1 - 531 87 ALA HA H 4.15 0.000 1 - 532 87 ALA HB H 1.07 0.029 1 - 533 87 ALA C C 176.55 0.000 1 - 534 87 ALA CA C 52.16 0.010 1 - 535 87 ALA CB C 18.89 -0.020 1 - 536 87 ALA N N 121.14 0.002 1 - 537 88 MET H H 7.45 0.032 1 - 538 88 MET HA H 3.60 0.000 1 - 539 88 MET C C 174.15 0.000 1 - 540 88 MET CA C 53.05 0.000 1 - 541 88 MET CB C 30.75 0.000 1 - 543 89 PRO C C 176.55 0.000 1 - 544 89 PRO CA C 64.27 0.000 1 - 545 89 PRO CB C 34.92 0.000 1 - 546 90 GLU H H 9.49 0.036 1 - 547 90 GLU HA H 3.95 0.000 1 - 548 90 GLU HB2 H 2.31 0.000 2 - 549 90 GLU HB3 H 1.76 0.000 2 - 550 90 GLU C C 177.30 -0.050 1 - 551 90 GLU CA C 61.58 0.005 1 - 553 90 GLU N N 126.11 0.003 1 - 554 91 GLY H H 8.54 0.033 1 - 555 91 GLY HA2 H 3.91 0.000 2 - 556 91 GLY HA3 H 3.91 0.000 2 - 557 91 GLY C C 174.45 0.000 1 - 558 91 GLY CA C 45.25 0.010 1 - 559 91 GLY N N 100.43 0.000 1 - 560 92 TYR H H 8.58 0.028 1 - 561 92 TYR HA H 5.48 0.000 1 - 562 92 TYR C C 172.85 0.000 1 - 563 92 TYR CA C 55.41 -0.040 1 - 564 92 TYR CB C 41.31 -0.005 1 - 565 92 TYR N N 111.43 0.028 1 - 566 93 VAL H H 9.49 0.035 1 - 567 93 VAL HA H 5.15 0.000 1 - 568 93 VAL HG1 H 1.07 0.000 2 - 569 93 VAL HG2 H 0.55 0.000 2 - 570 93 VAL C C 176.90 -0.050 1 - 571 93 VAL CA C 61.03 -0.020 1 - 572 93 VAL CB C 33.27 0.000 1 - 573 93 VAL CG1 C 22.17 0.000 2 - 574 93 VAL CG2 C 21.58 0.000 2 - 575 93 VAL N N 120.66 0.018 1 - 576 94 GLN H H 9.65 0.031 1 - 577 94 GLN HA H 5.27 0.000 1 - 578 94 GLN C C 175.05 0.000 1 - 579 94 GLN CA C 55.14 0.085 1 - 580 94 GLN CB C 33.16 0.000 1 - 581 94 GLN N N 128.36 0.029 1 - 582 95 GLU H H 9.75 0.033 1 - 583 95 GLU HA H 5.34 0.000 1 - 584 95 GLU HB2 H 2.11 0.000 2 - 585 95 GLU HB3 H 2.11 0.000 2 - 586 95 GLU C C 175.75 0.000 1 - 587 95 GLU CA C 55.24 -0.005 1 - 588 95 GLU CB C 33.33 0.065 1 - 589 95 GLU N N 133.08 0.021 1 - 590 96 ARG H H 8.78 0.033 1 - 591 96 ARG HB2 H 1.97 0.000 2 - 592 96 ARG HB3 H 1.97 0.000 2 - 593 96 ARG C C 177.25 0.000 1 - 594 96 ARG CA C 59.45 -3.385 1 - 595 96 ARG CB C 34.91 0.000 1 - 596 96 ARG N N 118.47 0.020 1 - 597 97 THR H H 8.22 0.032 1 - 598 97 THR HA H 4.69 0.000 1 - 599 97 THR C C 172.70 -0.050 1 - 600 97 THR CA C 63.10 -0.040 1 - 601 97 THR CB C 70.35 0.055 1 - 602 97 THR N N 114.67 0.011 1 - 603 98 ILE H H 9.07 0.000 1 - 604 98 ILE HA H 4.22 0.000 1 - 605 98 ILE HD1 H 0.69 0.000 1 - 606 98 ILE HG2 H 0.97 0.000 1 - 607 98 ILE C C 174.60 -0.050 1 - 608 98 ILE CA C 59.67 -0.005 1 - 609 98 ILE CB C 39.80 0.000 1 - 610 98 ILE CD1 C 14.89 0.000 1 - 611 98 ILE CG2 C 18.21 0.000 1 - 612 98 ILE N N 125.28 0.000 1 - 613 99 PHE H H 8.82 0.036 1 - 614 99 PHE HA H 4.54 0.000 1 - 615 99 PHE HB2 H 3.16 0.000 2 - 616 99 PHE HB3 H 3.16 0.000 2 - 617 99 PHE C C 176.65 0.000 1 - 618 99 PHE CA C 56.99 0.070 1 - 619 99 PHE CB C 39.87 0.015 1 - 620 99 PHE N N 124.80 0.013 1 - 621 100 PHE H H 8.63 0.043 1 - 622 100 PHE HB2 H 3.42 0.000 2 - 623 100 PHE HB3 H 2.68 0.117 2 - 624 100 PHE C C 174.75 0.000 1 - 625 100 PHE CA C 58.44 0.030 1 - 626 100 PHE CB C 37.90 0.010 1 - 627 100 PHE N N 126.33 0.047 1 - 628 101 LYS H H 7.67 0.027 1 - 629 101 LYS HA H 4.07 0.000 1 - 630 101 LYS HB2 H 1.80 0.000 2 - 631 101 LYS HB3 H 1.80 0.000 2 - 632 101 LYS C C 177.05 0.000 1 - 633 101 LYS CA C 58.67 -0.025 1 - 634 101 LYS CB C 32.13 0.010 1 - 635 101 LYS N N 128.06 0.013 1 - 636 102 ASP H H 9.19 0.037 1 - 637 102 ASP HA H 4.28 0.000 1 - 638 102 ASP HB2 H 2.91 0.000 2 - 639 102 ASP HB3 H 2.91 0.000 2 - 640 102 ASP C C 174.15 0.000 1 - 641 102 ASP CA C 56.50 -0.105 1 - 642 102 ASP CB C 40.02 0.140 1 - 643 102 ASP N N 121.88 0.016 1 - 644 103 ASP H H 8.56 0.032 1 - 645 103 ASP HA H 4.78 0.000 1 - 646 103 ASP HB2 H 2.56 0.000 2 - 647 103 ASP HB3 H 2.56 0.000 2 - 648 103 ASP C C 176.90 -0.050 1 - 649 103 ASP CA C 53.73 0.015 1 - 651 103 ASP N N 123.08 0.006 1 - 652 104 GLY H H 7.54 0.013 1 - 653 104 GLY HA2 H 3.57 0.000 2 - 654 104 GLY HA3 H 1.53 0.000 2 - 655 104 GLY C C 170.85 0.000 1 - 656 104 GLY CA C 44.48 -0.175 1 - 657 104 GLY N N 108.10 0.024 1 - 658 105 ASN H H 7.79 0.030 1 - 659 105 ASN HA H 5.75 0.000 1 - 660 105 ASN HB2 H 2.48 0.000 2 - 661 105 ASN HB3 H 2.48 0.000 2 - 662 105 ASN C C 174.95 0.000 1 - 663 105 ASN CA C 51.51 0.035 1 - 664 105 ASN CB C 43.67 -0.240 1 - 665 105 ASN N N 110.93 0.002 1 - 666 106 TYR H H 9.11 0.037 1 - 667 106 TYR HA H 5.93 0.000 1 - 668 106 TYR HB2 H 3.03 0.000 2 - 669 106 TYR HB3 H 2.71 0.000 2 - 670 106 TYR C C 175.10 -0.050 1 - 671 106 TYR CA C 52.72 0.065 1 - 672 106 TYR CB C 40.70 0.030 1 - 673 106 TYR N N 116.16 0.007 1 - 674 107 LYS H H 9.22 0.032 1 - 675 107 LYS HA H 5.17 0.000 1 - 676 107 LYS HB2 H 1.75 0.000 2 - 677 107 LYS HB3 H 1.75 0.000 2 - 678 107 LYS C C 176.95 0.000 1 - 679 107 LYS CA C 56.04 0.060 1 - 680 107 LYS CB C 34.54 -0.015 1 - 681 107 LYS N N 122.27 0.006 1 - 682 108 THR H H 9.31 0.035 1 - 683 108 THR HA H 5.51 0.000 1 - 684 108 THR HB H 3.96 0.000 1 - 685 108 THR C C 173.65 0.000 1 - 686 108 THR CA C 59.70 0.010 1 - 687 108 THR CB C 71.12 0.000 1 - 688 108 THR N N 115.24 0.019 1 - 689 109 ARG H H 8.68 0.033 1 - 690 109 ARG HA H 4.70 0.000 1 - 691 109 ARG HB2 H 1.74 0.000 2 - 692 109 ARG HB3 H 1.74 0.000 2 - 693 109 ARG C C 173.25 0.000 1 - 694 109 ARG CA C 56.95 -0.030 1 - 695 109 ARG CB C 32.25 -0.025 1 - 696 109 ARG N N 123.54 0.008 1 - 697 110 ALA H H 8.90 0.033 1 - 698 110 ALA HA H 5.83 0.004 1 - 699 110 ALA HB H 1.50 0.000 1 - 700 110 ALA C C 176.15 0.000 1 - 701 110 ALA CA C 49.82 0.000 1 - 702 110 ALA CB C 24.74 0.000 1 - 703 110 ALA N N 131.03 0.029 1 - 704 111 GLU H H 8.65 0.033 1 - 705 111 GLU C C 174.25 0.000 1 - 706 111 GLU CA C 55.84 0.000 1 - 707 111 GLU CB C 31.83 0.000 1 - 708 111 GLU N N 120.00 0.011 1 - 709 112 VAL H H 8.48 0.031 1 - 710 112 VAL HA H 5.03 0.000 1 - 711 112 VAL HG1 H 1.05 0.000 2 - 712 112 VAL HG2 H 0.93 0.000 2 - 713 112 VAL C C 174.35 0.000 1 - 714 112 VAL CA C 60.59 -0.035 1 - 715 112 VAL CB C 31.70 0.085 1 - 716 112 VAL CG1 C 28.90 0.000 2 - 717 112 VAL CG2 C 26.94 0.000 2 - 718 112 VAL N N 125.16 0.009 1 - 719 113 LYS H H 8.29 0.032 1 - 720 113 LYS HA H 4.42 0.000 1 - 721 113 LYS HB2 H 1.83 0.000 2 - 722 113 LYS HB3 H 1.83 0.000 2 - 723 113 LYS C C 174.60 0.250 1 - 724 113 LYS CA C 55.09 0.020 1 - 725 113 LYS CB C 34.99 0.020 1 - 726 113 LYS N N 119.37 0.007 1 - 727 114 PHE H H 7.63 0.036 1 - 728 114 PHE HA H 4.86 0.000 1 - 729 114 PHE HB2 H 2.94 0.000 2 - 730 114 PHE HB3 H 2.82 0.000 2 - 731 114 PHE C C 176.95 0.000 1 - 732 114 PHE CA C 59.58 -0.005 1 - 733 114 PHE CB C 40.05 -0.030 1 - 734 114 PHE N N 117.93 0.026 1 - 735 115 GLU H H 9.16 0.031 1 - 736 115 GLU HA H 4.43 0.000 1 - 737 115 GLU HB2 H 1.76 0.000 2 - 738 115 GLU HB3 H 1.76 0.000 2 - 739 115 GLU C C 176.55 0.000 1 - 740 115 GLU CA C 55.75 0.010 1 - 742 115 GLU N N 124.41 0.003 1 - 743 116 GLY H H 8.73 0.033 1 - 744 116 GLY HA2 H 4.00 0.000 2 - 745 116 GLY HA3 H 3.53 0.000 2 - 746 116 GLY C C 174.35 0.000 1 - 747 116 GLY CA C 47.05 0.000 1 - 748 116 GLY N N 115.47 0.001 1 - 749 117 ASP H H 8.50 0.042 1 - 750 117 ASP HA H 4.63 0.000 1 - 751 117 ASP HB2 H 2.71 0.000 2 - 752 117 ASP HB3 H 2.71 0.000 2 - 753 117 ASP C C 175.25 0.000 1 - 754 117 ASP CA C 54.63 -0.005 1 - 755 117 ASP CB C 41.38 0.005 1 - 756 117 ASP N N 125.95 0.009 1 - 757 118 THR H H 7.59 0.037 1 - 758 118 THR HA H 4.27 0.000 1 - 759 118 THR HB H 3.94 0.000 1 - 760 118 THR C C 171.35 0.000 1 - 761 118 THR CA C 62.43 -0.020 1 - 762 118 THR CB C 71.41 -0.030 1 - 763 118 THR N N 115.10 0.020 1 - 764 119 LEU H H 8.51 0.032 1 - 765 119 LEU HA H 3.81 0.000 1 - 766 119 LEU HD1 H 0.57 0.000 1 - 767 119 LEU C C 174.35 0.000 1 - 768 119 LEU CA C 53.89 -0.035 1 - 769 119 LEU CB C 42.01 -0.025 1 - 770 119 LEU CD1 C 22.89 0.000 2 - 771 119 LEU N N 130.17 0.009 1 - 772 120 VAL H H 8.85 0.031 1 - 773 120 VAL HA H 5.19 0.000 1 - 774 120 VAL HG1 H 0.87 0.000 2 - 775 120 VAL C C 173.85 0.000 1 - 776 120 VAL CA C 59.97 0.010 1 - 777 120 VAL CB C 33.87 -0.005 1 - 778 120 VAL CG1 C 21.84 0.000 2 - 779 120 VAL N N 124.21 0.014 1 - 780 121 ASN H H 8.29 0.032 1 - 781 121 ASN HA H 5.42 0.000 1 - 782 121 ASN HB2 H 2.93 0.000 2 - 783 121 ASN HB3 H 2.30 0.000 2 - 784 121 ASN C C 173.75 0.000 1 - 785 121 ASN CA C 50.92 0.015 1 - 786 121 ASN CB C 40.92 0.060 1 - 787 121 ASN N N 121.12 0.013 1 - 788 122 ARG H H 8.54 0.031 1 - 789 122 ARG HA H 5.18 0.000 1 - 790 122 ARG HB2 H 1.68 0.000 2 - 791 122 ARG HB3 H 1.68 0.000 2 - 792 122 ARG C C 176.60 -0.050 1 - 793 122 ARG CA C 56.24 -0.025 1 - 794 122 ARG CB C 31.26 -0.035 1 - 795 122 ARG N N 124.73 0.020 1 - 796 123 ILE H H 9.24 0.029 1 - 797 123 ILE HA H 4.91 0.000 1 - 798 123 ILE HB H 1.39 0.000 1 - 799 123 ILE HD1 H 0.29 0.000 1 - 800 123 ILE HG2 H 0.76 0.000 1 - 801 123 ILE C C 175.45 0.000 1 - 802 123 ILE CA C 61.54 0.010 1 - 803 123 ILE CB C 43.31 -0.015 1 - 804 123 ILE CD1 C 16.57 0.000 1 - 805 123 ILE CG2 C 20.20 0.000 1 - 806 123 ILE N N 124.24 0.015 1 - 807 124 GLU H H 8.93 0.032 1 - 808 124 GLU HA H 5.02 0.000 1 - 809 124 GLU C C 174.45 0.000 1 - 810 124 GLU CA C 55.34 0.095 1 - 811 124 GLU CB C 32.72 -0.055 1 - 812 124 GLU N N 127.36 0.006 1 - 813 125 LEU H H 8.53 0.000 1 - 814 125 LEU HA H 4.89 0.000 1 - 815 125 LEU HD1 H -0.65 0.000 1 - 816 125 LEU C C 174.85 0.000 1 - 817 125 LEU CA C 54.59 0.000 1 - 818 125 LEU CB C 46.23 0.000 1 - 819 125 LEU CD1 C 17.90 0.000 2 - 820 125 LEU N N 126.45 0.000 1 - 821 126 LYS H H 9.05 0.034 1 - 822 126 LYS HB2 H 1.76 0.000 2 - 823 126 LYS HB3 H 1.76 0.000 2 - 824 126 LYS C C 175.65 0.000 1 - 825 126 LYS CA C 54.73 0.000 1 - 827 126 LYS N N 128.71 0.023 1 - 828 127 GLY H H 10.29 0.015 1 - 829 127 GLY HA2 H 6.43 0.000 2 - 830 127 GLY HA3 H 3.79 0.000 2 - 831 127 GLY C C 172.25 0.000 1 - 832 127 GLY CA C 45.51 0.000 1 - 833 127 GLY N N 115.69 0.022 1 - 834 128 ILE H H 8.94 0.030 1 - 835 128 ILE HA H 5.19 0.000 1 - 836 128 ILE HB H 1.80 0.000 . - 837 128 ILE HD1 H 0.93 0.000 1 - 838 128 ILE HG2 H 0.96 0.000 1 - 839 128 ILE C C 172.65 0.000 1 - 840 128 ILE CA C 59.98 0.000 1 - 841 128 ILE CB C 43.06 0.020 1 - 842 128 ILE CD1 C 14.46 0.000 1 - 843 128 ILE CG2 C 18.32 0.000 1 - 844 128 ILE N N 124.62 0.015 1 - 845 129 ASP H H 8.45 0.042 1 - 846 129 ASP HA H 4.17 0.000 1 - 847 129 ASP HB2 H 2.78 0.000 2 - 848 129 ASP HB3 H 2.78 0.000 2 - 849 129 ASP C C 175.45 0.000 1 - 850 129 ASP CA C 55.87 -0.035 1 - 851 129 ASP CB C 37.90 0.205 1 - 852 129 ASP N N 114.74 0.002 1 - 853 130 PHE H H 8.49 0.035 1 - 854 130 PHE HA H 4.44 0.000 1 - 855 130 PHE HB2 H 2.63 0.000 2 - 856 130 PHE HB3 H 2.63 0.000 2 - 857 130 PHE C C 177.65 0.000 1 - 858 130 PHE CA C 59.56 0.010 1 - 859 130 PHE CB C 39.28 -0.050 1 - 860 130 PHE N N 115.20 0.046 1 - 861 131 LYS H H 9.73 0.036 1 - 862 131 LYS HA H 4.28 0.000 1 - 863 131 LYS C C 179.25 0.000 1 - 864 131 LYS CA C 55.64 0.000 1 - 865 131 LYS CB C 33.17 0.000 1 - 866 131 LYS N N 123.23 0.002 1 - 867 132 GLU H H 9.29 0.000 1 - 868 132 GLU HA H 3.79 0.000 1 - 869 132 GLU HB2 H 1.91 0.000 2 - 870 132 GLU HB3 H 1.91 0.000 2 - 871 132 GLU C C 175.45 0.000 1 - 872 132 GLU CA C 59.94 0.000 1 - 873 132 GLU CB C 28.97 0.000 1 - 874 132 GLU N N 127.16 0.000 1 - 875 133 ASP H H 8.18 0.023 1 - 876 133 ASP HA H 4.56 0.000 1 - 877 133 ASP HB2 H 2.76 0.000 2 - 878 133 ASP HB3 H 2.45 0.000 2 - 879 133 ASP C C 176.65 0.000 1 - 880 133 ASP CA C 52.48 -0.025 1 - 882 133 ASP N N 113.52 0.090 1 - 883 134 GLY H H 7.06 0.026 1 - 884 134 GLY HA2 H 4.30 0.000 2 - 885 134 GLY HA3 H 3.76 0.000 2 - 886 134 GLY C C 174.40 -0.050 1 - 887 134 GLY CA C 44.37 0.000 1 - 888 134 GLY N N 104.35 0.001 1 - 889 135 ASN H H 9.06 0.033 1 - 890 135 ASN HA H 4.06 0.000 1 - 891 135 ASN HB2 H 2.05 0.000 2 - 892 135 ASN HB3 H 2.05 0.000 2 - 893 135 ASN C C 175.00 -0.050 1 - 894 135 ASN CA C 55.71 0.130 1 - 895 135 ASN CB C 38.36 -0.010 1 - 896 135 ASN N N 113.74 0.014 1 - 897 136 ILE H H 7.11 0.042 1 - 898 136 ILE HD1 H 0.41 0.000 1 - 899 136 ILE HG2 H 0.05 0.000 1 - 900 136 ILE C C 176.20 0.050 1 - 901 136 ILE CA C 64.23 -0.040 1 - 902 136 ILE CB C 35.88 -0.010 1 - 903 136 ILE CD1 C 14.22 0.000 1 - 904 136 ILE CG2 C 19.04 0.000 1 - 905 136 ILE N N 116.20 0.011 1 - 906 137 LEU H H 8.94 0.038 1 - 907 137 LEU HA H 3.80 0.000 1 - 908 137 LEU HB2 H 1.80 0.000 2 - 909 137 LEU HB3 H 1.38 0.000 2 - 910 137 LEU HD1 H 0.71 0.000 1 - 911 137 LEU HD2 H 0.52 0.000 1 - 912 137 LEU C C 178.25 0.000 1 - 913 137 LEU CA C 56.75 0.020 1 - 915 137 LEU CD1 C 26.68 0.000 2 - 916 137 LEU CD2 C 22.20 0.000 2 - 917 137 LEU N N 118.04 0.180 1 - 918 138 GLY H H 7.01 0.037 1 - 919 138 GLY HA2 H 4.20 0.000 2 - 920 138 GLY HA3 H 3.61 0.000 2 - 921 138 GLY C C 173.95 0.000 1 - 922 138 GLY CA C 45.00 -0.005 1 - 923 138 GLY N N 103.10 0.085 1 - 924 139 HIS H H 7.38 0.023 1 - 925 139 HIS HB2 H 3.63 0.000 2 - 926 139 HIS HB3 H 2.97 0.000 2 - 927 139 HIS C C 175.15 0.000 1 - 928 139 HIS CA C 58.26 0.010 1 - 929 139 HIS CB C 28.15 -0.010 1 - 930 139 HIS N N 115.73 0.261 1 - 931 140 LYS H H 7.66 0.043 1 - 932 140 LYS HA H 4.58 0.000 1 - 933 140 LYS HB2 H 2.13 0.000 2 - 934 140 LYS HB3 H 1.56 0.000 2 - 935 140 LYS C C 175.65 0.000 1 - 936 140 LYS CA C 55.05 0.000 1 - 937 140 LYS CB C 32.25 0.000 1 - 938 140 LYS N N 114.97 0.010 1 - 939 141 LEU H H 7.22 0.028 1 - 940 141 LEU HB2 H 1.82 0.000 2 - 941 141 LEU HB3 H 1.01 0.000 2 - 942 141 LEU HD1 H 0.37 0.000 2 - 943 141 LEU HD2 H 0.48 0.000 2 - 945 141 LEU CA C 54.70 0.000 1 - 946 141 LEU CB C 40.91 0.000 1 - 947 141 LEU CD1 C 26.30 0.000 2 - 948 141 LEU CD2 C 24.94 0.000 2 - 949 141 LEU N N 117.43 0.024 1 - 950 142 GLU H H 7.91 0.000 1 - 953 142 GLU N N 121.45 0.000 1 - 954 143 TYR H H 8.30 0.000 1 - 956 147 SER H H 8.13 0.000 1 - 957 147 SER HB2 H 3.95 0.000 2 - 958 147 SER HB3 H 3.95 0.000 2 - 959 147 SER C C 172.45 0.000 1 - 960 147 SER N N 115.20 0.000 1 - 961 148 HIS H H 9.02 0.036 1 - 962 148 HIS HA H 4.96 0.000 1 - 963 148 HIS HB2 H 3.11 0.000 2 - 964 148 HIS HB3 H 3.11 0.000 2 - 965 148 HIS C C 172.75 0.000 1 - 966 148 HIS N N 125.32 0.005 1 - 967 149 ASN H H 8.41 0.038 1 - 968 149 ASN HA H 5.76 0.000 1 - 969 149 ASN HB2 H 2.35 0.000 2 - 970 149 ASN HB3 H 2.35 0.000 2 - 972 149 ASN CA C 51.21 0.000 1 - 973 149 ASN CB C 40.57 0.000 1 - 974 149 ASN N N 118.24 0.054 1 - 975 150 VAL H H 9.14 0.025 1 - 976 150 VAL HG1 H 0.94 0.000 2 - 977 150 VAL HG2 H 0.92 0.000 2 - 978 150 VAL CA C 61.83 0.000 1 - 979 150 VAL CB C 33.43 0.000 1 - 980 150 VAL CG1 C 21.26 0.000 2 - 981 150 VAL CG2 C 21.59 0.000 2 - 982 150 VAL N N 121.77 0.036 1 - 983 151 TYR H H 7.57 0.036 1 - 984 151 TYR HB2 H 3.14 0.000 2 - 985 151 TYR HB3 H 3.14 0.000 2 - 986 151 TYR C C 175.30 -0.050 1 - 987 151 TYR CA C 60.50 0.060 1 - 988 151 TYR CB C 33.40 0.000 1 - 989 151 TYR N N 126.87 0.172 1 - 990 152 ILE H H 8.80 0.030 1 - 991 152 ILE HD1 H 0.81 0.000 1 - 992 152 ILE HG2 H 0.77 0.000 1 - 993 152 ILE C C 175.05 0.000 1 - 994 152 ILE CA C 60.53 0.000 1 - 995 152 ILE CB C 39.99 0.000 1 - 996 152 ILE CD1 C 13.95 0.000 1 - 997 152 ILE CG2 C 18.61 0.000 1 - 999 153 THR C C 176.05 0.000 1 - 1000 153 THR CA C 59.60 0.000 1 - 1001 153 THR CB C 72.05 0.000 1 - 1002 154 ALA H H 9.00 0.000 1 - 1003 154 ALA HA H 4.32 0.000 1 - 1004 154 ALA HB H 1.48 0.000 1 - 1005 154 ALA C C 176.75 0.000 1 - 1006 154 ALA CA C 53.05 -0.015 1 - 1007 154 ALA CB C 19.72 -0.015 1 - 1008 154 ALA N N 125.33 0.000 1 - 1009 155 ASP H H 8.78 0.029 1 - 1010 155 ASP HA H 4.75 0.001 1 - 1011 155 ASP HB2 H 2.49 0.000 2 - 1012 155 ASP HB3 H 1.93 0.000 2 - 1014 155 ASP CA C 52.41 0.000 1 - 1015 155 ASP CB C 41.23 0.000 1 - 1016 155 ASP N N 122.38 0.005 1 - 1017 156 LYS H H 8.74 0.034 1 - 1018 156 LYS CA C 59.44 0.235 1 - 1019 156 LYS CB C 31.79 0.000 1 - 1020 156 LYS N N 123.05 0.006 1 - 1021 157 GLN H H 8.32 0.000 1 - 1022 157 GLN C C 177.15 0.000 1 - 1023 157 GLN CA C 58.48 0.045 1 - 1024 157 GLN CB C 28.43 0.000 1 - 1025 157 GLN N N 117.72 0.000 1 - 1026 158 LYS H H 7.15 0.032 1 - 1027 158 LYS HA H 4.26 0.020 1 - 1028 158 LYS HB2 H 1.86 0.000 2 - 1029 158 LYS HB3 H 1.28 0.000 2 - 1030 158 LYS C C 175.55 0.000 1 - 1031 158 LYS CA C 55.16 0.000 1 - 1032 158 LYS CB C 32.40 -0.045 1 - 1033 158 LYS N N 116.11 0.013 1 - 1034 159 ASN H H 7.81 0.032 1 - 1035 159 ASN HA H 4.18 0.000 1 - 1036 159 ASN HB2 H 3.23 0.000 2 - 1037 159 ASN HB3 H 2.47 0.000 2 - 1038 159 ASN C C 172.15 0.000 1 - 1039 159 ASN CA C 54.42 0.155 1 - 1041 159 ASN N N 118.34 0.001 1 - 1042 160 GLY H H 7.19 0.036 1 - 1043 160 GLY HA2 H 3.98 0.000 2 - 1044 160 GLY HA3 H 4.05 0.000 1 - 1045 160 GLY C C 173.05 0.000 1 - 1046 160 GLY CA C 44.93 0.005 1 - 1047 160 GLY N N 99.16 0.012 1 - 1048 161 ILE H H 7.63 0.029 1 - 1049 161 ILE HA H 4.84 0.000 1 - 1050 161 ILE HB H 1.73 0.000 1 - 1051 161 ILE HD1 H 0.40 0.000 1 - 1052 161 ILE HG2 H 0.13 0.000 1 - 1053 161 ILE C C 174.65 0.000 1 - 1054 161 ILE CA C 58.29 -0.005 1 - 1055 161 ILE CB C 42.87 0.040 1 - 1056 161 ILE CD1 C 15.92 0.000 1 - 1057 161 ILE CG2 C 20.32 0.000 1 - 1058 161 ILE N N 110.55 0.006 1 - 1059 162 LYS H H 9.13 0.033 1 - 1060 162 LYS HB2 H 1.87 0.000 2 - 1061 162 LYS HB3 H 1.62 0.000 2 - 1062 162 LYS C C 174.40 -0.050 1 - 1063 162 LYS CA C 55.12 0.000 1 - 1064 162 LYS CB C 36.54 0.005 1 - 1065 162 LYS N N 120.63 0.013 1 - 1066 163 ALA H H 8.72 0.028 1 - 1067 163 ALA HA H 5.73 0.002 1 - 1068 163 ALA HB H 1.14 0.000 1 - 1069 163 ALA C C 176.15 0.000 1 - 1070 163 ALA CA C 50.75 0.000 1 - 1071 163 ALA CB C 23.29 -0.005 1 - 1072 163 ALA N N 119.52 0.036 1 - 1073 164 ASN H H 8.53 0.035 1 - 1074 164 ASN HA H 5.35 0.000 1 - 1075 164 ASN HB2 H 2.66 0.000 2 - 1076 164 ASN HB3 H 2.66 0.000 2 - 1077 164 ASN C C 173.55 0.000 1 - 1078 164 ASN CA C 53.31 0.100 1 - 1079 164 ASN CB C 42.82 -0.020 1 - 1080 164 ASN N N 117.28 0.026 1 - 1081 165 PHE H H 7.97 0.000 1 - 1082 165 PHE HA H 3.92 0.000 1 - 1083 165 PHE C C 172.45 0.000 1 - 1084 165 PHE CA C 56.90 0.010 1 - 1085 165 PHE CB C 39.91 0.080 1 - 1086 165 PHE N N 116.16 0.000 1 - 1087 166 LYS H H 8.53 0.037 1 - 1088 166 LYS HB2 H 1.56 0.000 2 - 1089 166 LYS HB3 H 1.56 0.000 2 - 1090 166 LYS C C 174.30 0.050 1 - 1091 166 LYS CA C 55.40 0.005 1 - 1092 166 LYS CB C 34.79 -0.040 1 - 1093 166 LYS N N 120.63 0.026 1 - 1094 167 ILE H H 7.93 0.041 1 - 1095 167 ILE HD1 H 0.34 0.000 1 - 1096 167 ILE HG2 H 0.98 0.000 1 - 1097 167 ILE C C 175.35 0.000 1 - 1098 167 ILE CA C 55.67 0.060 1 - 1099 167 ILE CB C 37.14 -0.020 1 - 1100 167 ILE CD1 C 12.85 0.000 1 - 1101 167 ILE CG2 C 17.47 0.000 1 - 1102 167 ILE N N 123.93 0.044 1 - 1103 168 ARG H H 9.79 0.034 1 - 1104 168 ARG HA H 4.63 0.000 1 - 1105 168 ARG C C 175.70 0.050 1 - 1106 168 ARG CA C 54.85 0.175 1 - 1107 168 ARG CB C 30.25 0.000 1 - 1108 168 ARG N N 126.79 0.010 1 - 1109 169 HIS H H 8.69 0.000 1 - 1114 172 GLU C C 175.95 0.000 1 - 1115 172 GLU CA C 55.55 0.000 1 - 1116 172 GLU CB C 29.79 0.000 1 - 1117 173 ASP H H 9.15 0.025 1 - 1118 173 ASP HA H 4.34 0.000 1 - 1119 173 ASP HB2 H 2.77 0.000 2 - 1120 173 ASP HB3 H 2.77 0.000 2 - 1121 173 ASP C C 176.35 0.000 1 - 1122 173 ASP CA C 55.52 0.000 1 - 1124 173 ASP N N 132.61 0.004 1 - 1125 174 GLY H H 7.90 0.027 1 - 1126 174 GLY HA2 H 4.26 0.000 2 - 1127 174 GLY HA3 H 3.73 0.000 2 - 1129 174 GLY CA C 45.39 0.030 1 - 1130 174 GLY N N 108.16 0.007 1 - 1131 175 GLY H H 7.97 0.000 1 - 1132 175 GLY HA2 H 4.03 0.000 1 - 1133 175 GLY HA3 H 4.03 0.000 1 - 1134 175 GLY CA C 44.27 0.000 1 - 1135 175 GLY N N 109.08 0.000 1 - 1136 176 VAL H H 8.30 0.036 1 - 1137 176 VAL HA H 4.80 0.000 1 - 1138 176 VAL HB H 1.66 0.000 1 - 1139 176 VAL HG1 H 0.79 0.000 2 - 1140 176 VAL HG2 H 0.83 0.000 2 - 1141 176 VAL C C 174.45 0.000 1 - 1142 176 VAL CA C 60.42 -0.055 1 - 1143 176 VAL CB C 36.04 -0.040 1 - 1144 176 VAL CG1 C 22.21 0.000 2 - 1145 176 VAL CG2 C 20.77 0.000 2 - 1146 176 VAL N N 116.59 0.007 1 - 1147 177 GLN H H 9.48 0.028 1 - 1148 177 GLN HA H 4.84 0.000 1 - 1149 177 GLN HB2 H 1.90 0.000 2 - 1150 177 GLN HB3 H 1.90 0.000 2 - 1151 177 GLN C C 174.45 0.000 1 - 1152 177 GLN CA C 52.95 0.030 1 - 1153 177 GLN CB C 30.76 -0.010 1 - 1154 177 GLN N N 126.83 0.051 1 - 1155 178 LEU H H 9.07 0.037 1 - 1156 178 LEU HB2 H 1.67 0.000 2 - 1157 178 LEU HB3 H 1.33 0.000 2 - 1158 178 LEU HD1 H 0.91 0.000 2 - 1159 178 LEU HD2 H 0.84 0.000 2 - 1160 178 LEU C C 178.75 0.000 1 - 1161 178 LEU CA C 55.05 -0.005 1 - 1162 178 LEU CB C 43.66 -0.020 1 - 1163 178 LEU CD1 C 25.53 0.000 2 - 1164 178 LEU CD2 C 24.76 0.000 2 - 1165 178 LEU N N 131.29 0.035 1 - 1166 179 ALA H H 9.07 0.035 1 - 1167 179 ALA HA H 4.76 0.020 1 - 1168 179 ALA HB H 0.65 0.000 1 - 1169 179 ALA C C 177.05 0.000 1 - 1170 179 ALA CA C 51.06 -0.020 1 - 1171 179 ALA CB C 21.51 -0.010 1 - 1172 179 ALA N N 125.87 0.028 1 - 1173 180 ASP H H 8.90 0.039 1 - 1174 180 ASP HA H 4.62 0.000 1 - 1175 180 ASP HB2 H 2.69 0.000 2 - 1176 180 ASP HB3 H 2.69 0.000 2 - 1177 180 ASP C C 174.85 0.000 1 - 1178 180 ASP CA C 55.62 0.040 1 - 1179 180 ASP CB C 42.39 -0.010 1 - 1180 180 ASP N N 131.76 0.004 1 - 1181 181 HIS H H 9.09 0.034 1 - 1182 181 HIS HA H 4.43 0.000 1 - 1183 181 HIS HB2 H 1.45 0.000 2 - 1184 181 HIS HB3 H 1.45 0.000 2 - 1185 181 HIS C C 173.45 0.000 1 - 1186 181 HIS CA C 56.41 0.145 1 - 1187 181 HIS CB C 29.79 -0.045 1 - 1188 181 HIS N N 122.70 0.027 1 - 1189 182 TYR H H 8.49 0.000 1 - 1190 182 TYR HA H 4.74 0.000 1 - 1191 182 TYR HB2 H 3.00 0.000 2 - 1192 182 TYR HB3 H 3.00 0.000 2 - 1193 182 TYR C C 174.65 0.000 1 - 1194 182 TYR CA C 58.29 0.010 1 - 1195 182 TYR CB C 39.59 -0.035 1 - 1196 182 TYR N N 122.09 0.000 1 - 1197 183 GLN H H 8.89 0.035 1 - 1198 183 GLN HA H 5.66 0.000 1 - 1199 183 GLN C C 174.05 0.000 1 - 1200 183 GLN CA C 53.84 0.015 1 - 1201 183 GLN CB C 33.80 -0.025 1 - 1202 183 GLN N N 125.24 0.028 1 - 1203 184 GLN H H 9.29 0.028 1 - 1204 184 GLN HA H 5.18 0.000 1 - 1205 184 GLN C C 174.55 0.000 1 - 1206 184 GLN CA C 55.47 0.065 1 - 1207 184 GLN CB C 32.77 0.005 1 - 1208 184 GLN N N 125.49 0.007 1 - 1209 185 ASN H H 8.84 0.000 1 - 1210 185 ASN HB2 H 2.25 0.000 2 - 1211 185 ASN HB3 H 2.01 0.000 2 - 1212 185 ASN C C 173.95 0.000 1 - 1213 185 ASN CA C 52.42 -0.005 1 - 1214 185 ASN CB C 40.67 -0.025 1 - 1215 185 ASN N N 121.10 0.000 1 - 1216 186 THR H H 8.51 0.032 1 - 1217 186 THR HA H 4.94 0.000 1 - 1218 186 THR C C 171.55 0.000 1 - 1219 186 THR CA C 58.68 0.000 1 - 1222 187 PRO HB2 H 2.37 0.000 2 - 1223 187 PRO HB3 H 2.37 0.000 2 - 1224 187 PRO C C 176.85 0.000 1 - 1225 187 PRO CA C 63.54 0.000 1 - 1226 188 ILE H H 8.71 0.030 1 - 1227 188 ILE HA H 4.71 0.000 1 - 1228 188 ILE HD1 H 0.88 0.000 1 - 1229 188 ILE HG2 H 0.84 0.000 1 - 1230 188 ILE C C 177.55 0.000 1 - 1231 188 ILE CA C 64.31 0.085 1 - 1233 188 ILE CD1 C 13.38 0.000 1 - 1234 188 ILE CG2 C 17.47 0.000 1 - 1235 188 ILE N N 124.16 0.037 1 - 1236 189 GLY H H 9.25 0.031 1 - 1237 189 GLY C C 173.55 0.000 1 - 1238 189 GLY CA C 44.04 0.070 1 - 1239 189 GLY N N 109.75 0.015 1 - 1240 190 ASP H H 8.25 0.027 1 - 1241 190 ASP HA H 4.69 0.000 1 - 1242 190 ASP HB2 H 2.61 0.000 2 - 1243 190 ASP HB3 H 2.61 0.000 2 - 1244 190 ASP C C 177.15 0.000 1 - 1245 190 ASP CA C 53.87 -0.065 1 - 1247 190 ASP N N 116.93 0.014 1 - 1248 191 GLY H H 8.29 0.031 1 - 1249 191 GLY HA2 H 4.16 0.000 2 - 1250 191 GLY HA3 H 4.16 0.000 2 - 1251 191 GLY C C 171.55 0.000 1 - 1254 192 PRO C C 174.35 0.000 1 - 1255 193 VAL H H 8.10 0.049 1 - 1256 193 VAL HA H 4.11 0.000 1 - 1257 193 VAL HG1 H 0.83 0.000 2 - 1258 193 VAL HG2 H 0.91 0.000 2 - 1260 193 VAL CA C 62.04 -0.060 1 - 1262 193 VAL CG1 C 21.14 0.000 2 - 1263 193 VAL CG2 C 19.96 0.000 2 - 1264 193 VAL N N 119.94 0.131 1 - 1265 194 LEU H H 8.21 0.060 1 - 1266 194 LEU CA C 55.52 0.000 1 - 1267 194 LEU N N 125.33 0.086 1 - 1268 195 LEU H H 8.21 0.000 1 - 1269 195 LEU HD1 H 0.11 0.000 2 - 1270 195 LEU HD2 H -0.11 0.000 2 - 1271 195 LEU C C 176.25 0.000 1 - 1272 195 LEU CA C 52.56 0.000 1 - 1273 195 LEU CD1 C 19.50 0.000 2 - 1274 195 LEU CD2 C 22.22 0.000 2 - 1276 196 PRO C C 178.35 0.000 1 - 1277 196 PRO CA C 62.44 0.000 1 - 1278 196 PRO CB C 33.02 0.000 1 - 1279 197 ASP H H 9.33 0.029 1 - 1280 197 ASP HA H 4.81 0.000 1 - 1281 197 ASP HB2 H 2.64 0.000 2 - 1282 197 ASP HB3 H 2.11 0.000 2 - 1283 197 ASP C C 175.75 0.000 1 - 1284 197 ASP CA C 54.02 0.000 1 - 1285 197 ASP CB C 41.33 -0.010 1 - 1286 197 ASP N N 120.77 0.030 1 - 1287 198 ASN H H 8.86 0.036 1 - 1288 198 ASN HA H 6.43 0.000 1 - 1289 198 ASN C C 175.25 0.000 1 - 1290 198 ASN CA C 54.46 0.005 1 - 1291 198 ASN CB C 37.22 0.000 1 - 1293 199 HIS HA H 4.80 0.000 1 - 1294 199 HIS HB2 H 3.04 0.000 2 - 1295 199 HIS HB3 H 3.04 0.000 2 - 1296 199 HIS C C 171.05 0.000 1 - 1297 199 HIS CA C 56.46 0.065 1 - 1298 199 HIS CB C 27.45 0.040 1 - 1299 200 TYR H H 8.38 0.032 1 - 1300 200 TYR HA H 5.59 0.000 1 - 1301 200 TYR C C 173.05 0.000 1 - 1302 200 TYR CA C 55.58 0.000 1 - 1303 200 TYR CB C 42.29 0.000 1 - 1304 200 TYR N N 114.32 0.021 1 - 1305 201 LEU H H 8.68 0.039 1 - 1306 201 LEU HB2 H 1.52 0.000 2 - 1307 201 LEU HB3 H 0.90 0.000 2 - 1308 201 LEU HD1 H -0.23 0.000 2 - 1309 201 LEU C C 176.25 0.000 1 - 1310 201 LEU CA C 52.67 0.000 1 - 1311 201 LEU CB C 43.43 0.000 1 - 1312 201 LEU CD1 C 15.49 0.000 2 - 1313 201 LEU N N 115.99 0.003 1 - 1314 202 SER H H 9.12 0.029 1 - 1315 202 SER HA H 5.14 0.000 1 - 1320 207 LEU HD1 H 0.76 0.000 2 - 1321 207 LEU HD2 H 0.69 0.000 2 - 1322 207 LEU C C 176.85 0.000 1 - 1323 207 LEU CD1 C 26.59 0.000 2 - 1324 207 LEU CD2 C 24.85 0.000 2 - 1326 210 ASP H H 12.51 0.000 1 - 1328 211 PRO C C 176.75 0.000 1 - 1329 212 ASN HA H 4.61 0.000 1 - 1330 212 ASN HB2 H 2.71 0.000 2 - 1331 212 ASN HB3 H 2.55 0.000 2 - 1332 212 ASN C C 174.25 0.000 1 - 1333 212 ASN CA C 53.29 0.000 1 - 1334 212 ASN CB C 39.43 0.000 1 - 1335 213 GLU H H 7.47 0.031 1 - 1336 213 GLU C C 176.45 0.000 1 - 1339 213 GLU N N 122.46 0.004 1 - 1340 214 LYS H H 8.19 0.000 1 - 1341 214 LYS HA H 4.29 0.000 1 - 1342 214 LYS HB2 H 1.76 0.000 2 - 1343 214 LYS HB3 H 1.76 0.000 2 - 1344 214 LYS C C 178.55 0.000 1 - 1345 214 LYS N N 114.49 0.000 1 - 1346 215 ARG H H 8.99 0.032 1 - 1347 215 ARG HA H 4.28 0.000 1 - 1348 215 ARG C C 175.85 0.000 1 - 1349 215 ARG CA C 56.65 0.090 1 - 1350 215 ARG CB C 30.71 -0.020 1 - 1351 215 ARG N N 120.55 0.015 1 - 1352 216 ASP H H 9.13 0.033 1 - 1353 216 ASP C C 176.45 0.000 1 - 1354 216 ASP CA C 55.74 0.000 1 - 1355 216 ASP CB C 41.41 -0.030 1 - 1356 216 ASP N N 125.02 0.015 1 - 1357 217 HIS H H 8.29 0.032 1 - 1358 217 HIS HA H 5.25 0.000 1 - 1359 217 HIS C C 169.20 -0.050 1 - 1360 217 HIS CA C 56.42 -0.010 1 - 1361 217 HIS CB C 32.77 0.000 1 - 1362 217 HIS N N 124.29 0.009 1 - 1363 218 MET H H 7.96 0.000 1 - 1364 218 MET HA H 4.82 0.000 1 - 1365 218 MET HB2 H 3.11 0.000 2 - 1366 218 MET HB3 H 2.77 0.000 2 - 1367 218 MET C C 173.95 0.000 1 - 1368 218 MET CA C 54.59 -0.085 1 - 1369 218 MET CB C 36.95 0.070 1 - 1370 218 MET N N 116.16 0.000 1 - 1371 219 VAL H H 7.39 0.028 1 - 1372 219 VAL HG1 H 0.73 0.000 2 - 1373 219 VAL C C 173.55 0.000 1 - 1374 219 VAL CA C 62.15 0.070 1 - 1375 219 VAL CB C 31.12 -0.020 1 - 1376 219 VAL CG1 C 20.51 0.000 2 - 1377 219 VAL N N 126.19 0.009 1 - 1378 220 LEU H H 9.09 0.036 1 - 1379 220 LEU HA H 4.81 0.000 1 - 1380 220 LEU HD1 H 0.75 0.000 2 - 1381 220 LEU HD2 H 0.72 0.000 2 - 1383 220 LEU CA C 53.25 0.070 1 - 1384 220 LEU CB C 46.43 0.000 1 - 1385 220 LEU CD1 C 23.57 0.000 2 - 1386 220 LEU CD2 C 22.73 0.000 2 - 1387 220 LEU N N 130.03 0.020 1 - 1388 221 LEU H H 8.34 0.000 1 - 1389 221 LEU HD1 H 0.80 0.000 1 - 1392 221 LEU CD1 C 26.63 0.000 2 - 1394 224 VAL HB H 1.12 0.158 1 - 1395 224 VAL C C 174.55 0.000 1 - 1396 224 VAL CA C 59.92 0.000 1 - 1397 224 VAL CB C 32.92 0.000 1 - 1398 225 THR H H 7.89 0.019 1 - 1399 225 THR HA H 3.93 0.000 1 - 1400 225 THR C C 172.35 0.000 1 - 1401 225 THR CA C 59.93 -0.015 1 - 1402 225 THR CB C 72.09 -0.025 1 - 1403 225 THR N N 120.11 0.015 1 - 1404 226 ALA H H 8.01 0.038 1 - 1405 226 ALA HA H 4.71 0.000 1 - 1406 226 ALA HB H 0.20 0.000 1 - 1407 226 ALA C C 175.25 0.000 1 - 1408 226 ALA CA C 51.18 0.085 1 - 1409 226 ALA CB C 19.31 -0.060 1 - 1410 226 ALA N N 126.99 0.018 1 - 1411 227 ALA H H 8.60 0.034 1 - 1412 227 ALA HA H 4.22 0.005 1 - 1413 227 ALA HB H 0.84 0.000 1 - 1414 227 ALA C C 175.55 0.000 1 - 1415 227 ALA CA C 51.84 -0.085 1 - 1417 227 ALA N N 121.30 0.001 1 - 1418 228 GLY H H 8.07 0.038 1 - 1419 228 GLY HA2 H 4.23 0.000 2 - 1420 228 GLY HA3 H 3.75 0.000 2 - 1422 228 GLY CA C 45.56 -0.010 1 - 1423 228 GLY N N 103.60 0.021 1 - 1424 229 ILE H H 6.92 0.000 1 - 1425 229 ILE CA C 60.65 -0.035 1 - 1426 229 ILE N N 119.06 0.000 1 - 1427 230 THR H H 8.69 0.000 1 - 1428 230 THR HA H 4.56 0.000 1 - 1429 230 THR HB H 4.12 0.000 1 - 1430 230 THR C C 173.20 -0.750 1 - 1431 230 THR CA C 61.15 -0.845 1 - 1432 230 THR CB C 71.02 0.990 1 - 1433 230 THR N N 118.89 0.000 1 - 1434 231 LEU H H 8.05 0.022 1 - 1435 231 LEU HA H 4.07 0.000 1 - 1436 231 LEU HD1 H 0.78 0.000 2 - 1437 231 LEU HD2 H 0.42 0.000 2 - 1438 231 LEU C C 177.30 -0.050 1 - 1439 231 LEU CA C 55.74 0.000 1 - 1441 231 LEU CD1 C 24.63 0.000 2 - 1442 231 LEU CD2 C 25.72 0.000 2 - 1443 231 LEU N N 125.30 0.001 1 - 1444 232 GLY H H 8.45 0.033 1 - 1445 232 GLY HA2 H 3.85 0.000 2 - 1446 232 GLY HA3 H 3.85 0.000 2 - 1447 232 GLY C C 174.35 0.000 1 - 1448 232 GLY CA C 45.45 0.040 1 - 1449 232 GLY N N 110.89 0.002 1 - 1450 233 MET H H 8.03 0.023 1 - 1451 233 MET C C 175.95 0.000 1 - 1452 233 MET CA C 56.15 0.245 1 - 1453 233 MET CB C 32.78 0.000 1 - 1454 233 MET N N 119.79 0.023 1 - 1455 234 ASP H H 8.30 0.032 1 - 1456 234 ASP HB2 H 2.54 0.000 2 - 1457 234 ASP C C 176.35 0.000 1 - 1458 234 ASP CA C 54.92 0.000 1 - 1459 234 ASP CB C 41.20 0.000 1 - 1460 234 ASP N N 120.41 0.006 1 - 1461 235 GLU H H 8.13 0.029 1 - 1462 235 GLU HA H 4.10 0.000 1 - 1463 235 GLU HB2 H 1.84 0.000 2 - 1464 235 GLU HB3 H 1.84 0.000 2 - 1465 235 GLU C C 176.25 0.000 1 - 1466 235 GLU CA C 56.98 0.000 1 - 1467 235 GLU CB C 41.19 0.000 1 - 1468 235 GLU N N 120.16 0.008 1 - 1469 236 LEU H H 7.89 0.033 1 - 1470 236 LEU HA H 4.09 0.000 1 - 1471 236 LEU HB2 H 1.23 0.000 2 - 1472 236 LEU HB3 H 1.23 0.000 2 - 1473 236 LEU HD1 H 1.41 0.000 2 - 1474 236 LEU HD2 H 0.82 0.000 2 - 1475 236 LEU C C 177.00 0.050 1 - 1476 236 LEU CA C 55.75 0.030 1 - 1477 236 LEU CB C 42.05 0.000 1 - 1478 236 LEU CD1 C 27.43 0.000 2 - 1479 236 LEU CD2 C 24.90 0.000 2 - 1480 236 LEU N N 121.29 0.001 1 - 1481 237 TYR H H 7.83 0.033 1 - 1482 237 TYR HA H 4.49 0.000 1 - 1483 237 TYR HB2 H 3.04 0.000 2 - 1484 237 TYR HB3 H 2.78 0.000 2 - 1486 237 TYR CA C 57.77 0.070 1 - 1487 237 TYR CB C 38.40 -0.005 1 - 1488 237 TYR N N 119.34 0.038 1 - 1489 238 LYS H H 7.47 0.032 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr1585.str.corr b/train_model/shifts/bmr1585.str.corr deleted file mode 100644 index df8f259..0000000 --- a/train_model/shifts/bmr1585.str.corr +++ /dev/null @@ -1,684 +0,0 @@ -data_1585 - -#Corrected using PDB structure: 1ZNIC -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 2 I HA 3.87 3.01 -# 20 C HA 5.35 4.46 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.06 N/A N/A N/A N/A -0.11 -# -#bmr1585.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr1585.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.06 N/A N/A N/A N/A +/-0.11 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.723 N/A N/A N/A N/A 0.767 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.124 N/A N/A N/A N/A 0.249 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Proton Nuclear Magnetic Resonance Study of the B9(Asp)Mutant of Human Insulin -Sequential Assignment and Secondary Structure -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Kristensen Soren M. . - 2 Jorgensen Anne Marie.M. . - 3 Led Jens J. . - 4 Balschmidt Per . . - 5 Hansen Finn B. . - - stop_ - - _BMRB_accession_number 1585 - _BMRB_flat_file_name bmr1585.str - _Entry_type revision - _Submission_date 1995-07-31 - _Accession_date 1996-04-13 - _Entry_origination BMRB - _NMR_STAR_version 2.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 107 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' - 1996-04-13 revision BMRB 'Link to the Protein Data Bank added' - 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' - 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full -; - Kristensen, Soren M., Jorgensen, Anne Marie M., Led, Jens J., - Balschmidt, Per, Hansen, Finn B., - "Proton Nuclear Magnetic Resonance Study of the B9(Asp)Mutant of Human - Insulin Sequential Assignment and Secondary Structure," - J. Mol. Biol. 218, 221-231 (1991). -; - _Citation_title -; -Proton Nuclear Magnetic Resonance Study of the B9(Asp)Mutant of Human Insulin -Sequential Assignment and Secondary Structure -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Kristensen Soren M. . - 2 Jorgensen Anne Marie.M. . - 3 Led Jens J. . - 4 Balschmidt Per . . - 5 Hansen Finn B. . - - stop_ - - _Journal_abbreviation 'J. Mol. Biol.' - _Journal_volume 218 - _Page_first 221 - _Page_last 231 - _Year 1991 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_insulin_A_chain - _Saveframe_category molecular_system - - _Mol_system_name 'insulin A chain' - _Abbreviation_common ? - - loop_ - _Mol_system_component_name - _Mol_label - - 'insulin A chain' $insulin_A_chain - - stop_ - - _System_physical_state ? - _System_oligomer_state ? - _System_paramagnetic ? - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1XDA "A Chain A, Structure Of Insulin" . - PDB 2TCI "A Chain A, Mol_id: 1; Molecule: Thiocyanate Insulin; Chain: A, B, C, D" . - PDB 3MTH "A Chain A, Mol_id: 1; Molecule: Methylparaben Insulin; Chain: A, B, C, D" . - PDB 1TYL "A Chain A, Insulin (T3r3) (Ph 6.4, 0.75 M Nacl) Complexed With Two Zinc Ions And Tylenol (4'-Hydroxyacetanilide)" . - PDB 1TYM "A Chain A, Insulin (T3r3) (Ph 5.6, 1.0 M Nacl) Complexed With Two Zinc Ions And Tylenol (4'-Hydroxyacetanilide)" . - PDB 1ZNJ "C Chain C, Insulin, Monoclinic Crystal Form" . - PDB 1QIZ "A Chain A, Human Insulin Hexamers With Chain B His Mutated To Tyr Complexed With Resorcinol" . - PDB 7INS "A Chain A, Insulin Complex With Clupeine Z, Meta-Cresol, And Zinc" . - PDB 1IZB "A Chain A, Insulin Mutant With Glu B 13 Replaced By Gln And With Glu D 13 Replaced By Gln (E(B 13)q,E(D 13)q) Complex With Zinc" . - PDB 1QIY "A Chain A, Human Insulin Hexamers With Chain B His Mutated To Tyr Complexed With Phenol" . - PDB 1MPJ "A Chain A, Mol_id: 1; Molecule: Phenol Insulin; Chain: A, B, C, D" . - PDB 1LPH "C Chain C, Lys(B28)pro(B29)-Human Insulin" . - PDB 1QJ0 "A Chain A, Human Insulin Hexamers With Chain B His Mutated To Tyr" . - PDB 1WAV "A Chain A, Crystal Structure Of Form B Monoclinic Crystal Of Insulin" . - PDB 1B9E "A Chain A, Human Insulin Mutant Serb9glu" . - PDB 1IZA "A Chain A, Insulin Mutant With Glu B 13 Replaced By Gln And With Glu D 13 Replaced By Gln (E(B 13)q,E(D 13)q)" . - PDB 1AI0 "A Chain A, R6 Human Insulin Hexamer (Non-Symmetric), Nmr, 10 Structures" . - PDB 1AIY "A Chain A, R6 Human Insulin Hexamer (Symmetric), Nmr, 10 Structures" . - PDB 2AIY "A Chain A, R6 Human Insulin Hexamer (Symmetric), Nmr, 20 Structures" . - PDB 3AIY "A Chain A, R6 Human Insulin Hexamer (Symmetric), Nmr, Refined Average Structure" . - PDB 4AIY "A Chain A, R6 Human Insulin Hexamer (Symmetric), Nmr, 'green' Substate, Average Structure" . - PDB 5AIY "A Chain A, R6 Human Insulin Hexamer (Symmetric), Nmr, 'red' Substate, Average Structure" . - PDB 1A7F "A Chain A, Insulin Mutant B16 Glu, B24 Gly, Des-B30, Nmr, 20 Structures" . - PDB 1BZV "A Chain A, [d-Alab26]-Des(B27-B30)-Insulin-B26-Amide A Superpotent Single-Replacement Insulin Analogue, Nmr, Minimized Average Structure" . - PDB 1HIQ "A Chain A, Insulin (Human) Mutant With Phe B 24 Replaced By Ser (F24s) (Nmr, Representative Plus 9 Structures)" . - PDB 1HIS "A Chain A, Insulin (Human, Des-Pentapeptide (B 26 - B 30)) (Nmr, Representative Plus 14 Structures)" . - PDB 1HIT "A Chain A, Insulin (Human) Mutant With Phe B 24 Replaced By Gly (F24g) (Nmr, Representative Plus 8 Structures)" . - PDB 1HLS "A Chain A, Nmr Structure Of The Human Insulin-His(B16)" . - PDB 1HUI "A Chain A, Insulin Mutant (B1, B10, B16, B27)glu, Des-B30, Nmr, 25 Structures" . - PDB 1EFE "A Chain A, An Active Mini-Proinsulin, M2pi" . - PDB 1ZEI "A Chain A, Cross-Linked B28 Asp Insulin" . - PDB 1SJU "Mini-Proinsulin, Single Chain Insulin Analog Mutant: Des B30, His(B 10)asp, Pro(B 28)asp And Peptide Bond Between Lys B 29 And Gly A 1, Nmr, 20 Structures" . - PDB 1MHI "A Chain A, Mol_id: 1; Molecule: Insulin; Chain: A, B; Engineered: Yes Mutation: S(B 9)d;" . - PDB 6INS "E Chain E, Insulin (Peptide-Linked, 29b - 1a, Des-30b)" . - PDB 2HIU "A Chain A, Nmr Structure Of Human Insulin In 20% Acetic Acid, Zinc-Free, 10 Structures" . - PDB 1XGL "A Chain A, Human Insulin Disulfide Isomer, Nmr, 10 Structures" . - PDB 1VKS "A Chain A, Nmr Structure Of Human Insulin Mutant His-B10-Asp, Pro-B28-Lys, Lys-B29-Pro, 10 Structures" . - PDB 1SJT "A Chain A, Mini-Proinsulin, Two Chain Insulin Analog Mutant: Des B30, His(B 10)asp, Pro(B 28)asp, Nmr, 20 Structures" . - PDB 1MHJ "A Chain A, Mol_id: 1; Molecule: Insulin; Chain: A, B; Engineered: Yes Mutation: Des-[phe(B 25)];" . - PDB 1FU2 "A Chain A, First Protein Structure Determined From X-Ray Powder Diffraction Data" . - PDB 1FUB "A Chain A, First Protein Structure Determined From X-Ray Powder Diffraction Data" . - PDB 9INS "A Chain A, Insulin" . - PDB 1SDB "A Chain A, Porcine Desb1-2 Despentapeptide(B26-B30) Insulin" . - PDB 1DEI "A Chain A, Desheptapeptide (B24-B30) Insulin" . - PDB 1TRZ "A Chain A, Insulin (T3r3) Complex With Two Zinc Ions" . - PDB 1ZEG "A Chain A, Structure Of B28 Asp Insulin In Complex With Phenol" . - PDB 4INS "A Chain A, Insulin" . - PDB 3INS "A Chain A, 2Zn-Insulin (Joint X-Ray And Neutron Refinement)" . - PDB 1ZNI "A Chain A, Insulin" . - PDB 1ZEH "A Chain A, Structure Of Insulin" . - PDB 1BEN "C Chain C, Insulin Complexed With 4-Hydroxybenzamide" . - PDB 1EVR "A Chain A, The Structure Of The ResorcinolINSULIN R6 HEXAMER" . - PDB 1EV6 "A Chain A, Structure Of The Monoclinic Form Of The M-CresolINSULIN R6 Hexamer" . - PDB 1EV3 "A Chain A, Structure Of The Rhombohedral Form Of The M-CresolINSULIN R6 Hexamer" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_insulin_A_chain - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common 'insulin A chain' - _Abbreviation_common ? - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 20 - _Mol_residue_sequence -; -IVEQCCTSICSLYQLENYCN -; - - loop_ - _Residue_seq_code - _Residue_author_seq_code - _Residue_label - - 1 2 ILE 2 3 VAL 3 4 GLU 4 5 GLN 5 6 CYS - 6 7 CYS 7 8 THR 8 9 SER 9 10 ILE 10 11 CYS - 11 12 SER 12 13 LEU 13 14 TYR 14 15 GLN 15 16 LEU - 16 17 GLU 17 18 ASN 18 19 TYR 19 20 CYS 20 21 ASN - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1A7F "A Chain A, Insulin Mutant B16 Glu, B24 Gly,Des-B30, Nmr, 20 Structures" 95.24 21 100 100 3e-05 - PDB 1AI0 "A Chain A, R6 Human Insulin Hexamer(Non-Symmetric), Nmr, 10 Structures" 95.24 21 100 100 3e-05 - PDB 1AIY "A Chain A, R6 Human Insulin Hexamer(Symmetric), Nmr, 10 Structures" 95.24 21 100 100 3e-05 - PDB 1B17 "A Chain A, Ph Affects Glu B13 Switching AndSulfate Binding In Cubic Insulin Crystals (Ph 5.00Coordinates)" 95.24 21 100 100 3e-05 - PDB 1B18 "A Chain A, Ph Affects Glu B13 Switching AndSulfate Binding In Cubic Insulin Crystals (Ph 5.53Coordinates)" 95.24 21 100 100 3e-05 - PDB 1B19 "A Chain A, Ph Affects Glu B13 Switching AndSulfate Binding In Cubic Insulin Crystals (Ph 5.80Coordinates)" 95.24 21 100 100 3e-05 - PDB 1B2A "A Chain A, Ph Affects Glu B13 Switching AndSulfate Binding In Cubic Insulin Crystals (Ph 6.00Coordinates)" 95.24 21 100 100 3e-05 - PDB 1B2B "A Chain A, Ph Affects Glu B13 Switching AndSulfate Binding In Cubic Insulin Crystals (Ph 6.16Coordinates)" 95.24 21 100 100 3e-05 - PDB 1B2C "A Chain A, Ph Affects Glu B13 Switching AndSulfate Binding In Cubic Insulin Crystals (Ph 6.26Coordinates)" 95.24 21 100 100 3e-05 - PDB 1B2D "A Chain A, Ph Affects Glu B13 Switching AndSulfate Binding In Cubic Insulin Crystals (Ph 6.35Coordinates)" 95.24 21 100 100 3e-05 - PDB 1B2E "A Chain A, Ph Affects Glu B13 Switching AndSulfate Binding In Cubic Insulin Crystals (Ph 6.50Coordinates)" 95.24 21 100 100 3e-05 - PDB 1B2F "A Chain A, Ph Affects Glu B13 Switching AndSulfate Binding In Cubic Insulin Crystals (Ph 6.98Coordinates)" 95.24 21 100 100 3e-05 - PDB 1B2G "A Chain A, Ph Affects Glu B13 Switching AndSulfate Binding In Cubic Insulin Crystals (Ph 9.00Coordinates)" 95.24 21 100 100 3e-05 - PDB 1B9E "A Chain A, Human Insulin Mutant Serb9glu" 95.24 21 100 100 3e-05 - PDB 1BEN "A Chain A, Insulin Complexed With4-Hydroxybenzamide" 95.24 21 100 100 3e-05 - PDB 1BZV "A Chain A,[d-Alab26]-Des(B27-B30)-Insulin-B26-Amide A SuperpotentSingle-Replacement Insulin Analogue, Nmr, MinimizedAverage Structure" 95.24 21 100 100 3e-05 - PDB 1DEI "A Chain A, Desheptapeptide (B24-B30) Insulin" 95.24 21 100 100 3e-05 - PDB 1EV3 "A Chain A, Structure Of The RhombohedralForm Of The M-CresolINSULIN R6 Hexamer" 95.24 21 100 100 3e-05 - PDB 1EV6 "A Chain A, Structure Of The Monoclinic FormOf The M-CresolINSULIN R6 Hexamer" 95.24 21 100 100 3e-05 - PDB 1EVR "A Chain A, The Structure Of TheResorcinolINSULIN R6 HEXAMER" 95.24 21 100 100 3e-05 - PDB 1FU2 "A Chain A, First Protein StructureDetermined From X-Ray Powder Diffraction Data" 95.24 21 100 100 3e-05 - PDB 1FUB "A Chain A, First Protein StructureDetermined From X-Ray Powder Diffraction Data" 95.24 21 100 100 3e-05 - PDB 1G7A "A Chain A, 1.2 A Structure Of T3r3 HumanInsulin At 100 K" 95.24 21 100 100 3e-05 - PDB 1G7B "A Chain A, 1.3 A Structure Of T3r3 HumanInsulin At 100 K" 95.24 21 100 100 3e-05 - PDB 1GUJ "A Chain A, Insulin At Ph 2: StructuralAnalysis Of The Conditions Promoting Insulin FibreFormation." 95.24 21 100 100 3e-05 - PDB 1HIQ "A Chain A, Insulin (Human) Mutant With Phe B24 Replaced By Ser (F24s) (Nmr, Representative Plus 9Structures)" 95.24 21 100 100 3e-05 - PDB 1HIS "A Chain A, Insulin (Human, Des-Pentapeptide (B26 - B 30)) (Nmr, Representative Plus 14 Structures)" 95.24 21 100 100 3e-05 - PDB 1HIT "A Chain A, Insulin (Human) Mutant With Phe B24 Replaced By Gly (F24g) (Nmr, Representative Plus 8Structures)" 95.24 21 100 100 3e-05 - PDB 1HLS "A Chain A, Nmr Structure Of The HumanInsulin-His(B16)" 95.24 21 100 100 3e-05 - PDB 1HTV "A Chain A, Crystal Structure OfDestripeptide (B28-B30) Insulin" 95.24 21 100 100 3e-05 - PDB 1HUI "A Chain A, Insulin Mutant (B1, B10, B16,B27)glu, Des-B30, Nmr, 25 Structures" 95.24 21 100 100 3e-05 - PDB 1IZA "A Chain A, Insulin Mutant With Glu B 13Replaced By Gln And With Glu D 13 Replaced By Gln (E(B13)q,E(D 13)q)" 95.24 21 100 100 3e-05 - PDB 1IZB "A Chain A, Insulin Mutant With Glu B 13Replaced By Gln And With Glu D 13 Replaced By Gln (E(B13)q,E(D 13)q) Complex With Zinc" 95.24 21 100 100 3e-05 - PDB 1JCO "A Chain A, Solution Structure Of TheMonomeric [thr(B27)->pro,Pro(B28)- >thr] Insulin Mutant(Pt Insulin)" 95.24 21 100 100 3e-05 - PDB 1K3M "A Chain A, Nmr Structure Of Human InsulinMutant Ile-A2-Ala, His-B10- Asp, Pro-B28-Lys,Lys-B29-Pro, 15 Structures" 95.24 21 100 100 9e-05 - PDB 1KMF "A Chain A, Nmr Structure Of Human InsulinMutant Ile-A2-Allo-Ile, His- B10-Asp, Pro-B28-Lys,Lys-B29-Pro, 15 Structures" 95.24 21 100 100 9e-05 - PDB 1LKQ "A Chain A, Nmr Structure Of Human InsulinMutant Ile-A2-Gly, Val-A3- Gly, His-B10-Asp,Pro-B28-Lys, Lys-B29-Pro, 20 Structures" 95.24 21 100 100 2e-04 - PDB 1LNP "A Chain A, Nmr Structure Of Human InsulinMutant His-B10-Asp, Pro-B28- Lys, Lys-B29-Pro, 20Structures" 95.24 21 100 100 3e-05 - PDB 1LPH "A Chain A, Lys(B28)pro(B29)-Human Insulin" 95.24 21 100 100 3e-05 - PDB 1M5A "A Chain A, Crystal Structure Of2-Co(2+)-Insulin At 1.2a Resolution" 95.24 21 100 100 3e-05 - PDB 1MHI "A Chain A, Mol_id: 1; Molecule: Insulin;Chain: A, B; Engineered: Yes Mutation: S(B 9)d;" 95.24 21 100 100 3e-05 - PDB 1MHJ "A Chain A, Mol_id: 1; Molecule: Insulin;Chain: A, B; Engineered: Yes Mutation: Des-[phe(B 25)];" 95.24 21 100 100 3e-05 - PDB 1MPJ "A Chain A, Mol_id: 1; Molecule: PhenolInsulin; Chain: A, B, C, D" 95.24 21 100 100 3e-05 - PDB 1MSO "A Chain A, T6 Human Insulin At 1.0 AResolution" 95.24 21 100 100 3e-05 - PDB 1OS3 "A Chain A, Dehydrated T6 Human Insulin At100 K" 95.24 21 100 100 3e-05 - PDB 1OS4 "A Chain A, Dehydrated T6 Human Insulin At295 K" 95.24 21 100 100 3e-05 - PDB 1Q4V "A Chain A, Crystal Structure OfAllo-Ilea2-Insulin, An Inactive Chiral Analogue:Implications For The Mechanism Of Receptor" 95.24 21 100 100 9e-05 - PDB 1QIY "A Chain A, Human Insulin Hexamers With ChainB His Mutated To Tyr Complexed With Phenol" 95.24 21 100 100 3e-05 - PDB 1QIZ "A Chain A, Human Insulin Hexamers With ChainB His Mutated To Tyr Complexed With Resorcinol" 95.24 21 100 100 3e-05 - PDB 1QJ0 "A Chain A, Human Insulin Hexamers With ChainB His Mutated To Tyr" 95.24 21 100 100 3e-05 - PDB 1SDB "A Chain A, Porcine Desb1-2Despentapeptide(B26-B30) Insulin" 95.24 21 100 100 3e-05 - PDB 1SF1 "A Chain A, Nmr Structure Of Human InsulinUnder Amyloidogenic Condition, 15 Structures" 95.24 21 100 100 3e-05 - PDB 1SJT "A Chain A, Mini-Proinsulin, Two Chain InsulinAnalog Mutant: Des B30, His(B 10)asp, Pro(B 28)asp,Nmr, 20 Structures" 95.24 21 100 100 3e-05 - PDB 1TRZ "A Chain A, Insulin (T3r3) Complex With TwoZinc Ions" 95.24 21 100 100 3e-05 - PDB 1TYL "A Chain A, Insulin (T3r3) (Ph 6.4, 0.75 MNacl) Complexed With Two Zinc Ions And Tylenol(4'-Hydroxyacetanilide)" 95.24 21 100 100 3e-05 - PDB 1TYM "A Chain A, Insulin (T3r3) (Ph 5.6, 1.0 M Nacl)Complexed With Two Zinc Ions And Tylenol(4'-Hydroxyacetanilide)" 95.24 21 100 100 3e-05 - PDB 1WAV "A Chain A, Crystal Structure Of Form BMonoclinic Crystal Of Insulin" 95.24 21 100 100 3e-05 - PDB 1XDA "A Chain A, Structure Of Insulin" 95.24 21 100 100 3e-05 - PDB 1XGL "A Chain A, Human Insulin Disulfide Isomer,Nmr, 10 Structures" 95.24 21 100 100 3e-05 - PDB 1ZEG "A Chain A, Structure Of B28 Asp Insulin InComplex With Phenol" 95.24 21 100 100 3e-05 - PDB 1ZEH "A Chain A, Structure Of Insulin" 95.24 21 100 100 3e-05 - PDB 1ZNI "A Chain A, Insulin" 95.24 21 100 100 3e-05 - PDB 1ZNJ "A Chain A, Insulin, Monoclinic Crystal Form" 95.24 21 100 100 3e-05 - PDB 2AIY "A Chain A, R6 Human Insulin Hexamer(Symmetric), Nmr, 20 Structures" 95.24 21 100 100 3e-05 - PDB 2HIU "A Chain A, Nmr Structure Of Human Insulin In20% Acetic Acid, Zinc-Free, 10 Structures" 95.24 21 100 100 3e-05 - PDB 2TCI "A Chain A, Mol_id: 1; Molecule: ThiocyanateInsulin; Chain: A, B, C, D" 95.24 21 100 100 3e-05 - PDB 3AIY "A Chain A, R6 Human Insulin Hexamer(Symmetric), Nmr, Refined Average Structure" 95.24 21 100 100 3e-05 - PDB 3INS "A Chain A, 2Zn-Insulin (Joint X-Ray AndNeutron Refinement)" 95.24 21 100 100 3e-05 - PDB 3MTH "A Chain A, Mol_id: 1; Molecule: MethylparabenInsulin; Chain: A, B, C, D" 95.24 21 100 100 3e-05 - PDB 4AIY "A Chain A, R6 Human Insulin Hexamer(Symmetric), Nmr, 'green' Substate, Average Structure" 95.24 21 100 100 3e-05 - PDB 4INS "A Chain A, Insulin" 95.24 21 100 100 3e-05 - PDB 5AIY "A Chain A, R6 Human Insulin Hexamer(Symmetric), Nmr, 'red' Substate, Average Structure" 95.24 21 100 100 3e-05 - PDB 7INS "A Chain A, Insulin Complex With Clupeine Z,Meta-Cresol, And Zinc" 95.24 21 100 100 3e-05 - PDB 9INS "A Chain A, Monovalent Cation Binding In CubicInsulin Crystals" 95.24 21 100 100 3e-05 - PDB 1SJU "Mini-Proinsulin, Single Chain InsulinAnalog Mutant: Des B30, His(B 10)asp, Pro(B 28)asp AndPeptide Bond Between Lys B 29 And Gly A 1, Nmr, 20Structures" 40.00 50 100 100 3e-05 - PDB 6INS "E Chain E, Insulin (Peptide-Linked, 29b - 1a,Des-30b)" 40.00 50 100 100 3e-05 - PDB 1ZEI "A Chain A, Cross-Linked B28 Asp Insulin" 37.74 53 100 100 3e-05 - PDB 1EFE "A Chain A, An Active Mini-Proinsulin, M2pi" 33.33 60 100 100 3e-05 - EMBL CAA23475.1 "preproinsulin [Canis sp.]" 18.18 110 100 100 3e-05 - EMBL CAA23828.1 "preproinsulin [Homo sapiens]" 18.18 110 100 100 3e-05 - EMBL CAA43403.1 "Preproinsulin [Pan troglodytes]" 18.18 110 100 100 3e-05 - EMBL CAA43405.1 "Preproinsulin [Cercopithecus aethiops]" 18.18 110 100 100 3e-05 - EMBL CAA49913.1 "pre-proinsulin [Homo sapiens]" 18.18 110 100 100 3e-05 - GenBank AAA72916.1 "insulin alpha chain [syntheticconstruct]" 95.24 21 100 100 3e-05 - GenBank AAA72170.1 "insulin A chain" 90.91 22 100 100 3e-05 - GenBank AAA59179.1 insulin 18.69 107 100 100 3e-05 - GenBank AAA36849.1 preproinsulin 18.18 110 100 100 3e-05 - GenBank AAP36446.1 "Homo sapiens insulin [syntheticconstruct]" 18.02 111 100 100 3e-05 - PIR INWHF "insulin - finback whale (tentative sequence)" 39.22 51 100 100 3e-05 - PIR INWHP "insulin - sperm whale" 39.22 51 100 100 3e-05 - PIR A42179 "insulin precursor - chimpanzee" 18.18 110 100 100 3e-05 - PIR INRB "insulin precursor - rabbit" 18.18 110 100 100 3e-05 - PIR JQ0178 "insulin precursor - crab-eating macaque" 18.18 110 100 100 3e-05 - PRF 560164B insulin 95.24 21 100 100 3e-05 - PRF 580107B insulin 40.00 50 100 100 3e-05 - PRF 600165A insulin 39.22 51 100 100 3e-05 - PRF 1006230A insulin,pro- 23.26 86 100 100 3e-05 - PRF 0601246A insulin,prepro 18.18 110 100 100 3e-05 - REF NP_000198.1 "proinsulin precursor [Homo sapiens]" 18.18 110 100 100 3e-05 - SWISS-PROT ? "P01312_2 [Segment 2 of 2] Insulin" 95.24 21 100 100 3e-05 - SWISS-PROT P01311 "INS_RABIT Insulin precursor" 18.18 110 100 100 3e-05 - SWISS-PROT P30406 "INS_MACFA Insulin precursor" 18.18 110 100 100 3e-05 - SWISS-PROT P30410 "INS_PANTR Insulin precursor" 18.18 110 100 100 3e-05 - SWISS-PROT Q91XI3 "INS_SPETR Insulin precursor" 18.18 110 100 100 3e-05 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Genus - _Species - _Strain - - $insulin_A_chain human ? Homo sapiens generic - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - - $insulin_A_chain 'not available' - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - ? ? ? ? - - stop_ - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_condition_set_one - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 1.85 . na - temperature 295 . K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chem_shift_reference_par_set_one - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Chem_shift_units - _Chem_shift_value - - DSS H ppm 0 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_assignment_data_set_one - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_one - - stop_ - - _Sample_conditions_label $sample_condition_set_one - _Chem_shift_reference_set_label $chem_shift_reference_par_set_one - _Mol_system_component_name 'insulin A chain' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 2 ILE HA H 3.93 . 1 - 2 2 ILE HG12 H 1.14 . 2 - 3 2 ILE HG13 H 1.02 . 2 - 4 2 ILE HD1 H 0.54 . 1 - 5 3 VAL H H 8.21 . 1 - 6 3 VAL HA H 3.67 . 1 - 7 3 VAL HB H 2.07 . 1 - 8 3 VAL HG1 H 1.06 . 2 - 9 3 VAL HG2 H 0.98 . 2 - 10 4 GLU H H 8.19 . 1 - 11 4 GLU HA H 4.21 . 1 - 12 4 GLU HB2 H 2.17 . 1 - 13 4 GLU HB3 H 2.17 . 1 - 14 4 GLU HG2 H 2.55 . 1 - 15 4 GLU HG3 H 2.55 . 1 - 16 5 GLN H H 8.28 . 1 - 17 5 GLN HA H 4.06 . 1 - 18 5 GLN HB2 H 2.12 . 2 - 19 5 GLN HB3 H 2.07 . 2 - 20 5 GLN HG2 H 2.44 . 2 - 21 5 GLN HG3 H 2.55 . 2 - 22 6 CYS H H 8.36 . 1 - 23 6 CYS HA H 4.94 . 1 - 24 6 CYS HB2 H 2.89 . 2 - 25 6 CYS HB3 H 3.34 . 2 - 26 7 CYS H H 8.35 . 1 - 27 7 CYS HA H 4.91 . 1 - 28 7 CYS HB2 H 3.44 . 2 - 29 7 CYS HB3 H 3.87 . 2 - 30 8 THR H H 8.53 . 1 - 31 8 THR HA H 3.98 . 1 - 32 8 THR HB H 4.44 . 1 - 33 8 THR HG2 H 1.29 . 1 - 34 9 SER H H 7.25 . 1 - 35 9 SER HA H 4.80 . 1 - 36 9 SER HB2 H 3.91 . 2 - 37 9 SER HB3 H 4.09 . 2 - 38 10 ILE H H 7.86 . 1 - 39 10 ILE HA H 4.36 . 1 - 40 10 ILE HB H 1.52 . 1 - 41 10 ILE HG12 H 0.25 . 2 - 42 10 ILE HG13 H 0.48 . 2 - 43 10 ILE HG2 H 0.62 . 1 - 44 10 ILE HD1 H 1.02 . 1 - 45 11 CYS H H 9.91 . 1 - 46 12 SER H H 8.75 . 1 - 47 12 SER HA H 4.59 . 1 - 48 12 SER HB2 H 4.01 . 2 - 49 12 SER HB3 H 4.32 . 2 - 50 13 LEU H H 8.67 . 1 - 51 13 LEU HA H 3.75 . 1 - 52 13 LEU HB2 H 1.18 . 2 - 53 13 LEU HB3 H 1.37 . 2 - 54 13 LEU HG H 1.35 . 1 - 55 13 LEU HD1 H 0.74 . 1 - 56 13 LEU HD2 H 0.74 . 1 - 57 14 TYR H H 7.59 . 1 - 58 14 TYR HA H 4.14 . 1 - 59 14 TYR HB2 H 2.96 . 2 - 60 14 TYR HB3 H 3.00 . 2 - 61 14 TYR HD1 H 7.08 . 1 - 62 14 TYR HD2 H 7.08 . 1 - 63 14 TYR HE1 H 6.86 . 1 - 64 14 TYR HE2 H 6.86 . 1 - 65 15 GLN H H 7.56 . 1 - 66 15 GLN HA H 3.98 . 1 - 67 15 GLN HB2 H 2.38 . 2 - 68 15 GLN HB3 H 2.42 . 2 - 69 15 GLN HG2 H 1.94 . 2 - 70 15 GLN HG3 H 2.03 . 2 - 71 16 LEU H H 8.16 . 1 - 72 16 LEU HA H 4.17 . 1 - 73 16 LEU HB2 H 1.57 . 2 - 74 16 LEU HB3 H 1.94 . 2 - 75 16 LEU HG H 1.73 . 1 - 76 16 LEU HD1 H 0.79 . 2 - 77 16 LEU HD2 H 0.84 . 2 - 78 17 GLU H H 8.06 . 1 - 79 17 GLU HA H 4.38 . 1 - 80 17 GLU HB2 H 2.11 . 1 - 81 17 GLU HB3 H 2.11 . 1 - 82 17 GLU HG2 H 2.28 . 2 - 83 17 GLU HG3 H 2.61 . 2 - 84 18 ASN H H 7.39 . 1 - 85 18 ASN HA H 4.50 . 1 - 86 18 ASN HB2 H 2.60 . 2 - 87 18 ASN HB3 H 2.46 . 2 - 88 18 ASN HD21 H 6.62 . 2 - 89 18 ASN HD22 H 7.14 . 2 - 90 19 TYR H H 7.88 . 1 - 91 19 TYR HA H 4.45 . 1 - 92 19 TYR HB2 H 3.45 . 2 - 93 19 TYR HB3 H 2.88 . 2 - 94 19 TYR HD1 H 7.33 . 1 - 95 19 TYR HD2 H 7.33 . 1 - 96 19 TYR HE1 H 6.82 . 1 - 97 19 TYR HE2 H 6.82 . 1 - 98 20 CYS H H 7.29 . 1 - 99 20 CYS HA H 5.41 . 1 - 100 20 CYS HB2 H 2.85 . 2 - 101 20 CYS HB3 H 3.39 . 2 - 102 21 ASN H H 8.19 . 1 - 103 21 ASN HA H 4.90 . 1 - 104 21 ASN HB2 H 2.78 . 2 - 105 21 ASN HB3 H 3.08 . 2 - 106 21 ASN HD21 H 6.35 . 2 - 107 21 ASN HD22 H 7.56 . 2 - - stop_ - - loop_ - _Chem_shift_value_error - - .02 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr15892.str.corr b/train_model/shifts/bmr15892.str.corr deleted file mode 100644 index 3ecfaed..0000000 --- a/train_model/shifts/bmr15892.str.corr +++ /dev/null @@ -1,719 +0,0 @@ -data_15892 - -#Corrected using PDB structure: 1HML_ -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -# 88 D H 10.30 8.28 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A N/A N/A N/A 0.08 -0.04 -# -#bmr15892.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr15892.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A +0.08 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A N/A N/A N/A +/-0.33 +/-0.06 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A N/A N/A N/A 0.820 0.570 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A N/A N/A N/A 1.775 0.340 -# - - - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Backbone 1HN and 15N Assignments for Native Human alpha-Lactalbumin -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Redfield Christina . . - - stop_ - - _BMRB_accession_number 15892 - _BMRB_flat_file_name bmr15892.str - _Entry_type new - _Submission_date 2008-07-25 - _Accession_date 2008-07-25 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details . - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 115 - '15N chemical shifts' 115 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2009-04-22 original author . - - stop_ - -save_ - - -save_entry_citation1 - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title '(15)N NMR relaxation data reveals significant chemical exchange broadening in the alpha-domain of human alpha-lactalbumin' - _Citation_status published - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID 19309110 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Bruylants Gilles . . - 2 Redfield Christina . . - - stop_ - - _Journal_abbreviation Biochemistry - _Journal_volume . - _Journal_issue . - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first . - _Page_last . - _Year 2009 - _Details . - -save_ - - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name 'human alpha-lactalbumin' - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - alpha-lactalbumin $alpha-lactalbumin - CA_2+ $CA_2+ - - stop_ - - _System_molecular_weight . - _System_physical_state native - _System_oligomer_state complex - _System_paramagnetic no - _System_thiol_state . - _Database_query_date . - _Details . - -save_ - - -save_alpha-lactalbumin - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common alpha-lactalbumin - _Molecular_mass . - _Mol_thiol_state 'all disulfide bound' - _Details . - _Residue_count 124 - _Mol_residue_sequence -; -MKQFTKCELSQLLKDIDGYG -GIALPELICTMFHTSGYDTQ -AIVENNESTEYGLFQISNKL -WCKSSQVPQSRNICDISCDK -FLDDDITDDIMCAKKILDIK -GIDYWLAHKALCTEKLEQWL -CEKL -; - - loop_ - _Residue_seq_code - _Residue_author_seq_code - _Residue_label - - 1 0 MET 2 1 LYS 3 2 GLN 4 3 PHE 5 4 THR - 6 5 LYS 7 6 CYS 8 7 GLU 9 8 LEU 10 9 SER - 11 10 GLN 12 11 LEU 13 12 LEU 14 13 LYS 15 14 ASP - 16 15 ILE 17 16 ASP 18 17 GLY 19 18 TYR 20 19 GLY - 21 20 GLY 22 21 ILE 23 22 ALA 24 23 LEU 25 24 PRO - 26 25 GLU 27 26 LEU 28 27 ILE 29 28 CYS 30 29 THR - 31 30 MET 32 31 PHE 33 32 HIS 34 33 THR 35 34 SER - 36 35 GLY 37 36 TYR 38 37 ASP 39 38 THR 40 39 GLN - 41 40 ALA 42 41 ILE 43 42 VAL 44 43 GLU 45 44 ASN - 46 45 ASN 47 46 GLU 48 47 SER 49 48 THR 50 49 GLU - 51 50 TYR 52 51 GLY 53 52 LEU 54 53 PHE 55 54 GLN - 56 55 ILE 57 56 SER 58 57 ASN 59 58 LYS 60 59 LEU - 61 60 TRP 62 61 CYS 63 62 LYS 64 63 SER 65 64 SER - 66 65 GLN 67 66 VAL 68 67 PRO 69 68 GLN 70 69 SER - 71 70 ARG 72 71 ASN 73 72 ILE 74 73 CYS 75 74 ASP - 76 75 ILE 77 76 SER 78 77 CYS 79 78 ASP 80 79 LYS - 81 80 PHE 82 81 LEU 83 82 ASP 84 83 ASP 85 84 ASP - 86 85 ILE 87 86 THR 88 87 ASP 89 88 ASP 90 89 ILE - 91 90 MET 92 91 CYS 93 92 ALA 94 93 LYS 95 94 LYS - 96 95 ILE 97 96 LEU 98 97 ASP 99 98 ILE 100 99 LYS - 101 100 GLY 102 101 ILE 103 102 ASP 104 103 TYR 105 104 TRP - 106 105 LEU 107 106 ALA 108 107 HIS 109 108 LYS 110 109 ALA - 111 110 LEU 112 111 CYS 113 112 THR 114 113 GLU 115 114 LYS - 116 115 LEU 117 116 GLU 118 117 GLN 119 118 TRP 120 119 LEU - 121 120 CYS 122 121 GLU 123 122 LYS 124 123 LEU - - stop_ - - _Sequence_homology_query_date . - _Sequence_homology_query_revised_last_date . - -save_ - - -save_CA_2+ - _Saveframe_category ligand - - _Mol_type non-polymer - _Name_common "CA_2+ (CALCIUM (II) ION)" - _Abbreviation_common Ca - _BMRB_code CA_2+ - _PDB_code CA - _Molecular_mass . - _Mol_charge 2+ - _Mol_paramagnetic no - _Mol_aromatic no - _Details . - - loop_ - _Atom_name - _PDB_atom_name - _Atom_type - _Atom_chirality - _Atom_charge - _Atom_oxidation_number - _Atom_unpaired_electrons - - CA CA CA . 2+ . ? - - stop_ - - _Mol_thiol_state . - _Sequence_homology_query_date . - -save_ - - -save_crosslink_bonds - _Saveframe_category crosslink_bonds - - - loop_ - _Bond_order - _Bond_type - _Atom_one_mol_system_component_name - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_atom_name - _Atom_two_mol_system_component_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_atom_name - - 1 disulphide alpha-lactalbumin 7 CYS SG alpha-lactalbumin 121 CYS SG - 1 disulphide alpha-lactalbumin 29 CYS SG alpha-lactalbumin 112 CYS SG - 1 disulphide alpha-lactalbumin 62 CYS SG alpha-lactalbumin 78 CYS SG - 1 disulphide alpha-lactalbumin 74 CYS SG alpha-lactalbumin 92 CYS SG - - stop_ - -save_ - - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $alpha-lactalbumin Human 9606 Eukaryota Metazoa Homo sapiens - - stop_ - -save_ - - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $alpha-lactalbumin 'recombinant technology' . Escherichia coli . 'not known' - - stop_ - -save_ - - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details 'pH 6.3' - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $alpha-lactalbumin 1 mM '[U-99% 15N]' - CA_2+ 3 mM 'natural abundance' - H2O 95 % 'natural abundance' - D2O 5 % '[U-100% 2H]' - - stop_ - -save_ - - -save_Felix - _Saveframe_category software - - _Name Felix - _Version 2.3 - - loop_ - _Vendor - _Address - _Electronic_address - - 'Accelrys Software Inc.' . . - - stop_ - - loop_ - _Task - - processing - - stop_ - - _Details 'Used for processing' - -save_ - - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer GE - _Model OMEGA - _Field_strength 600 - _Details 'home-built spectrometer using GE/Omega data acquistion computer, Oxford instruments magnet' - -save_ - - -save_2D_1H-15N_HSQC_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $sample_1 - -save_ - - -save_3D_1H-15N_NOESY_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 1H-15N NOESY' - _Sample_label $sample_1 - -save_ - - -save_3D_1H-15N_TOCSY_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 1H-15N TOCSY' - _Sample_label $sample_1 - -save_ - - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 291 . K - pH 6.3 . pH - pressure 1 . atm - 'ionic strength' 0 . M - - stop_ - -save_ - - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - water H 1 protons ppm 4.82 internal direct . . . 1.0 - water N 15 nitrogen ppm 4.82 na indirect . . . 0.101329118 - - stop_ - -save_ - - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Software_label - - $Felix - - stop_ - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name alpha-lactalbumin - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 2 GLN H H 8.67 0.01 1 - 2 2 GLN N N 127.45 0.01 1 - 3 3 PHE H H 8.18 0.01 1 - 4 3 PHE N N 123.08 0.01 1 - 5 4 THR H H 8.23 0.01 1 - 6 4 THR N N 108.07 0.01 1 - 7 5 LYS H H 8.99 0.01 1 - 9 7 GLU H H 7.84 0.01 1 - 10 7 GLU N N 123.99 0.01 1 - 11 8 LEU H H 8.26 0.01 1 - 12 8 LEU N N 118.94 0.01 1 - 13 9 SER H H 8.02 0.01 1 - 14 9 SER N N 113.45 0.01 1 - 15 10 GLN H H 7.27 0.01 1 - 16 10 GLN N N 117.49 0.01 1 - 17 11 LEU H H 7.60 0.01 1 - 18 11 LEU N N 119.46 0.01 1 - 19 12 LEU H H 7.85 0.01 1 - 20 12 LEU N N 115.76 0.01 1 - 21 13 LYS H H 7.07 0.01 1 - 22 13 LYS N N 120.15 0.01 1 - 23 14 ASP H H 8.55 0.01 1 - 24 14 ASP N N 116.66 0.01 1 - 25 15 ILE H H 8.12 0.01 1 - 26 15 ILE N N 115.81 0.01 1 - 27 16 ASP H H 7.37 0.01 1 - 28 16 ASP N N 121.66 0.01 1 - 29 17 GLY H H 8.57 0.01 1 - 30 17 GLY N N 118.31 0.01 1 - 31 18 TYR H H 8.46 0.01 1 - 32 18 TYR N N 127.26 0.01 1 - 33 19 GLY H H 8.68 0.01 1 - 34 19 GLY N N 117.34 0.01 1 - 35 20 GLY H H 8.02 0.01 1 - 36 20 GLY N N 105.58 0.01 1 - 37 21 ILE H H 7.37 0.01 1 - 38 21 ILE N N 119.96 0.01 1 - 39 22 ALA H H 8.63 0.01 1 - 40 22 ALA N N 128.62 0.01 1 - 41 23 LEU H H 8.96 0.01 1 - 43 25 GLU H H 7.29 0.01 1 - 44 25 GLU N N 113.45 0.01 1 - 45 26 LEU H H 7.78 0.01 1 - 46 26 LEU N N 124.70 0.01 1 - 47 27 ILE H H 8.51 0.01 1 - 48 27 ILE N N 121.15 0.01 1 - 49 28 CYS H H 7.73 0.01 1 - 50 28 CYS N N 120.53 0.01 1 - 51 29 THR H H 7.39 0.01 1 - 52 29 THR N N 117.79 0.01 1 - 53 30 MET H H 8.43 0.01 1 - 54 30 MET N N 122.54 0.01 1 - 55 31 PHE H H 8.41 0.01 1 - 56 31 PHE N N 123.98 0.01 1 - 57 32 HIS H H 7.29 0.01 1 - 58 32 HIS N N 115.99 0.01 1 - 59 33 THR H H 7.58 0.01 1 - 60 33 THR N N 116.18 0.01 1 - 61 34 SER H H 8.23 0.01 1 - 62 34 SER N N 111.72 0.01 1 - 63 35 GLY H H 7.95 0.01 1 - 64 35 GLY N N 115.80 0.01 1 - 65 36 TYR H H 7.26 0.01 1 - 66 36 TYR N N 107.44 0.01 1 - 67 37 ASP H H 7.15 0.01 1 - 68 37 ASP N N 119.77 0.01 1 - 69 38 THR H H 8.17 0.01 1 - 70 38 THR N N 116.22 0.01 1 - 71 39 GLN H H 8.08 0.01 1 - 72 39 GLN N N 115.04 0.01 1 - 73 40 ALA H H 6.99 0.01 1 - 74 40 ALA N N 123.46 0.01 1 - 75 41 ILE H H 8.04 0.01 1 - 76 41 ILE N N 119.46 0.01 1 - 77 42 VAL H H 8.25 0.01 1 - 78 42 VAL N N 128.12 0.01 1 - 79 43 GLU H H 8.82 0.01 1 - 80 43 GLU N N 127.81 0.01 1 - 81 44 ASN H H 8.73 0.01 1 - 82 44 ASN N N 123.36 0.01 1 - 83 45 ASN H H 8.81 0.01 1 - 84 45 ASN N N 117.58 0.01 1 - 85 46 GLU H H 8.68 0.01 1 - 86 46 GLU N N 116.18 0.01 1 - 87 47 SER H H 7.72 0.01 1 - 88 47 SER N N 112.43 0.01 1 - 89 48 THR H H 8.93 0.01 1 - 90 48 THR N N 116.69 0.01 1 - 91 49 GLU H H 8.61 0.01 1 - 92 49 GLU N N 124.47 0.01 1 - 93 50 TYR H H 8.60 0.01 1 - 95 52 LEU H H 10.01 0.01 1 - 96 52 LEU N N 125.20 0.01 1 - 97 53 PHE H H 9.13 0.01 1 - 98 53 PHE N N 112.05 0.01 1 - 99 54 GLN H H 8.23 0.01 1 - 100 54 GLN N N 118.53 0.01 1 - 101 55 ILE H H 8.02 0.01 1 - 102 55 ILE N N 123.10 0.01 1 - 103 56 SER H H 7.50 0.01 1 - 104 56 SER N N 120.69 0.01 1 - 105 57 ASN H H 9.32 0.01 1 - 106 57 ASN N N 127.25 0.01 1 - 107 58 LYS H H 8.64 0.01 1 - 108 58 LYS N N 118.71 0.01 1 - 109 59 LEU H H 6.69 0.01 1 - 110 59 LEU N N 112.11 0.01 1 - 111 60 TRP H H 7.09 0.01 1 - 112 60 TRP N N 115.14 0.01 1 - 113 61 CYS H H 7.51 0.01 1 - 114 61 CYS N N 110.36 0.01 1 - 115 62 LYS H H 8.66 0.01 1 - 116 62 LYS N N 122.18 0.01 1 - 117 63 SER H H 9.22 0.01 1 - 119 65 GLN H H 7.82 0.01 1 - 120 65 GLN N N 120.21 0.01 1 - 121 66 VAL H H 6.60 0.01 1 - 123 68 GLN H H 8.89 0.01 1 - 124 68 GLN N N 115.82 0.01 1 - 125 69 SER H H 7.36 0.01 1 - 126 69 SER N N 114.42 0.01 1 - 127 70 ARG H H 8.68 0.01 1 - 128 70 ARG N N 127.79 0.01 1 - 129 71 ASN H H 7.82 0.01 1 - 130 71 ASN N N 115.44 0.01 1 - 131 72 ILE H H 8.41 0.01 1 - 132 72 ILE N N 119.31 0.01 1 - 133 73 CYS H H 9.12 0.01 1 - 134 73 CYS N N 113.23 0.01 1 - 135 74 ASP H H 7.91 0.01 1 - 136 74 ASP N N 122.34 0.01 1 - 137 75 ILE H H 9.07 0.01 1 - 138 75 ILE N N 120.41 0.01 1 - 139 76 SER H H 8.08 0.01 1 - 140 76 SER N N 120.23 0.01 1 - 141 77 CYS H H 8.74 0.01 1 - 142 77 CYS N N 125.01 0.01 1 - 143 78 ASP H H 7.82 0.01 1 - 144 78 ASP N N 115.44 0.01 1 - 145 79 LYS H H 7.50 0.01 1 - 146 79 LYS N N 119.77 0.01 1 - 147 80 PHE H H 8.07 0.01 1 - 148 80 PHE N N 121.59 0.01 1 - 149 81 LEU H H 6.98 0.01 1 - 150 81 LEU N N 113.67 0.01 1 - 151 82 ASP H H 7.49 0.01 1 - 152 82 ASP N N 119.62 0.01 1 - 153 83 ASP H H 7.88 0.01 1 - 154 83 ASP N N 114.33 0.01 1 - 155 84 ASP H H 7.20 0.01 1 - 156 84 ASP N N 116.94 0.01 1 - 157 85 ILE H H 9.15 0.01 1 - 158 85 ILE N N 122.06 0.01 1 - 159 86 THR H H 8.56 0.01 1 - 160 86 THR N N 119.44 0.01 1 - 161 87 ASP H H 8.36 0.01 1 - 162 87 ASP N N 121.81 0.01 1 - 163 88 ASP H H 10.34 0.01 1 - 164 88 ASP N N 124.95 0.01 1 - 165 89 ILE H H 8.84 0.01 1 - 166 89 ILE N N 117.49 0.01 1 - 167 90 MET H H 7.37 0.01 1 - 168 90 MET N N 118.04 0.01 1 - 169 91 CYS H H 7.89 0.01 1 - 170 91 CYS N N 117.63 0.01 1 - 171 92 ALA H H 8.73 0.01 1 - 172 92 ALA N N 123.36 0.01 1 - 173 93 LYS H H 8.08 0.01 1 - 174 93 LYS N N 115.50 0.01 1 - 175 94 LYS H H 6.99 0.01 1 - 176 94 LYS N N 118.50 0.01 1 - 177 95 ILE H H 7.69 0.01 1 - 178 95 ILE N N 119.82 0.01 1 - 179 96 LEU H H 8.56 0.01 1 - 180 96 LEU N N 121.23 0.01 1 - 181 97 ASP H H 8.40 0.01 1 - 182 97 ASP N N 118.89 0.01 1 - 183 98 ILE H H 8.11 0.01 1 - 184 98 ILE N N 118.33 0.01 1 - 185 99 LYS H H 8.98 0.01 1 - 186 99 LYS N N 118.64 0.01 1 - 187 100 GLY H H 8.19 0.01 1 - 188 100 GLY N N 108.84 0.01 1 - 189 101 ILE H H 8.51 0.01 1 - 190 101 ILE N N 117.55 0.01 1 - 191 102 ASP H H 8.15 0.01 1 - 192 102 ASP N N 117.36 0.01 1 - 193 103 TYR H H 7.70 0.01 1 - 194 103 TYR N N 120.07 0.01 1 - 195 104 TRP H H 7.62 0.01 1 - 197 106 ALA H H 8.75 0.01 1 - 198 106 ALA N N 116.75 0.01 1 - 199 107 HIS H H 7.73 0.01 1 - 201 109 ALA H H 7.22 0.01 1 - 202 109 ALA N N 118.29 0.01 1 - 203 110 LEU H H 7.44 0.01 1 - 204 110 LEU N N 113.44 0.01 1 - 205 111 CYS H H 7.63 0.01 1 - 206 111 CYS N N 116.78 0.01 1 - 207 112 THR H H 7.93 0.01 1 - 208 112 THR N N 104.64 0.01 1 - 209 113 GLU H H 7.64 0.01 1 - 210 113 GLU N N 118.70 0.01 1 - 211 114 LYS H H 9.09 0.01 1 - 212 114 LYS N N 118.23 0.01 1 - 213 115 LEU H H 8.47 0.01 1 - 214 115 LEU N N 117.70 0.01 1 - 215 116 GLU H H 9.22 0.01 1 - 216 116 GLU N N 119.90 0.01 1 - 217 117 GLN H H 7.73 0.01 1 - 218 117 GLN N N 116.09 0.01 1 - 219 118 TRP H H 7.73 0.01 1 - 220 118 TRP N N 120.81 0.01 1 - 221 119 LEU H H 6.98 0.01 1 - 222 119 LEU N N 118.28 0.01 1 - 223 120 CYS H H 8.73 0.01 1 - 224 120 CYS N N 120.83 0.01 1 - 225 121 GLU H H 8.91 0.01 1 - 226 121 GLU N N 126.04 0.01 1 - 227 122 LYS H H 8.20 0.01 1 - 228 122 LYS N N 122.69 0.01 1 - 229 123 LEU H H 7.91 0.01 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr15956.str.corr b/train_model/shifts/bmr15956.str.corr deleted file mode 100644 index dc75a3c..0000000 --- a/train_model/shifts/bmr15956.str.corr +++ /dev/null @@ -1,1857 +0,0 @@ -data_15956 - -#Corrected using PDB structure: 2GOOB -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -#107 C CB 45.43 37.25 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -# 58 H H 8.55 6.12 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.00 0.01 -0.66 2.63 -0.18 -0.01 -# -#bmr15956.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr15956.str file): -#HA CA CB CO N HN -#N/A -0.33 -0.33 +2.63 -0.18 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 +/-0.21 +/-0.20 +/-0.28 +/-0.37 +/-0.07 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.886 0.932 0.994 0.617 0.865 0.649 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.136 0.961 0.865 1.140 1.579 0.300 -# -#*Note: CA and CB offsets differences were greater than 0.5ppm, -# Please check for possible misassignment or deuterate effects - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -NMR structure analysis of a BMP receptor -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Klages Jochen . . - 2 Kotzsch Alexander . . - 3 Mueller Thomas . . - 4 Kessler Horst . . - - stop_ - - _BMRB_accession_number 15956 - _BMRB_flat_file_name bmr15956.str - _Entry_type new - _Submission_date 2008-09-17 - _Accession_date 2008-09-17 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details . - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 626 - '13C chemical shifts' 379 - '15N chemical shifts' 101 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2009-02-10 original author . - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title 'The solution structure of BMPR-IA reveals a local disorder-to-order transition upon BMP-2 binding' - _Citation_status published - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID 18937504 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Klages Jochen . . - 2 Kotzsch Alexander . . - 3 Coles Murray . . - 4 Nickel Joachim . . - 5 Mueller Thomas . . - 6 Kessler Horst . . - - stop_ - - _Journal_abbreviation Biochemistry - _Journal_name_full Biochemistry - _Journal_volume 47 - _Journal_issue 46 - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first 11930 - _Page_last 11939 - _Year 2008 - _Details . - - loop_ - _Keyword - - 'Bone Morphogenetic Protein Receptor type IA' - NMR - 'molecular recognition' - 'induced fit' - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name PROTEIN - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - 'Bone Morphogenetic Protein Receptor Type IA' $Bone_Morphogenetic_Protein_Receptor_Type_IA - - stop_ - - _System_molecular_weight . - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state . - _Database_query_date . - _Details . - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_Bone_Morphogenetic_Protein_Receptor_Type_IA - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common Bone_Morphogenetic_Protein_Receptor_Type_IA - _Molecular_mass 11278.752 - _Mol_thiol_state 'all disulfide bound' - _Details . - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 102 - _Mol_residue_sequence -; -GPEDTLPFLKCYCSGHCPDD -AINNTCITNGHCFAIIEEDD -QGETTLASGCMKYEGSDFQC -KDSPKAQLRRTIECCRTNLC -NQYLQPTLPPVVIGPFFDGS -IR -; - - loop_ - _Residue_seq_code - _Residue_author_seq_code - _Residue_label - - 1 28 GLY 2 29 PRO 3 30 GLU 4 31 ASP 5 32 THR - 6 33 LEU 7 34 PRO 8 35 PHE 9 36 LEU 10 37 LYS - 11 38 CYS 12 39 TYR 13 40 CYS 14 41 SER 15 42 GLY - 16 43 HIS 17 44 CYS 18 45 PRO 19 46 ASP 20 47 ASP - 21 48 ALA 22 49 ILE 23 50 ASN 24 51 ASN 25 52 THR - 26 53 CYS 27 54 ILE 28 55 THR 29 56 ASN 30 57 GLY - 31 58 HIS 32 59 CYS 33 60 PHE 34 61 ALA 35 62 ILE - 36 63 ILE 37 64 GLU 38 65 GLU 39 66 ASP 40 67 ASP - 41 68 GLN 42 69 GLY 43 70 GLU 44 71 THR 45 72 THR - 46 73 LEU 47 74 ALA 48 75 SER 49 76 GLY 50 77 CYS - 51 78 MET 52 79 LYS 53 80 TYR 54 81 GLU 55 82 GLY - 56 83 SER 57 84 ASP 58 85 PHE 59 86 GLN 60 87 CYS - 61 88 LYS 62 89 ASP 63 90 SER 64 91 PRO 65 92 LYS - 66 93 ALA 67 94 GLN 68 95 LEU 69 96 ARG 70 97 ARG - 71 98 THR 72 99 ILE 73 100 GLU 74 101 CYS 75 102 CYS - 76 103 ARG 77 104 THR 78 105 ASN 79 106 LEU 80 107 CYS - 81 108 ASN 82 109 GLN 83 110 TYR 84 111 LEU 85 112 GLN - 86 113 PRO 87 114 THR 88 115 LEU 89 116 PRO 90 117 PRO - 91 118 VAL 92 119 VAL 93 120 ILE 94 121 GLY 95 122 PRO - 96 123 PHE 97 124 PHE 98 125 ASP 99 126 GLY 100 127 SER - 101 128 ILE 102 129 ARG - - stop_ - - _Sequence_homology_query_date 2009-03-03 - _Sequence_homology_query_revised_last_date 2009-02-21 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1ES7 "Complex Between Bmp-2 And Two Bmp Receptor Ia Ectodomains" 87.25 89 100.00 100.00 1.66e-45 - PDB 1REW "Structural Refinement Of The Complex Of Bone Morphogenetic Protein 2 And Its Type Ia Receptor" 100.00 135 99.02 99.02 3.22e-54 - PDB 2GOO "Ternary Complex Of Bmp-2 Bound To Bmpr-Ia-Ecd And Actrii-Ecd" 100.00 131 99.02 99.02 6.23e-54 - PDB 2H62 "Crystal Structure Of A Ternary Ligand-Receptor Complex Of Bmp-2" 100.00 129 99.02 99.02 5.87e-54 - PDB 2H64 "Crystal Structure Of A Ternary Ligand-Receptor Complex Of Bmp-2" 100.00 129 99.02 99.02 5.87e-54 - PDB 2K3G "Nmr Structure Analysis Of A Bmp Receptor" 100.00 102 100.00 100.00 1.45e-53 - DBJ BAA03769 "BMP receptor [Mus musculus]" 100.00 532 98.04 98.04 1.39e-55 - DBJ BAE20961 "unnamed protein product [Mus musculus]" 100.00 532 98.04 98.04 1.39e-55 - DBJ BAF84453 "unnamed protein product [Homo sapiens]" 100.00 532 99.02 99.02 2.94e-56 - DBJ BAG70219 "bone morphogenetic protein receptor type IA precursor [Homo sapiens]" 100.00 532 99.02 99.02 2.96e-56 - EMBL CAA70474 "mouse BMP-2/4 receptor [synthetic construct]" 100.00 136 98.04 98.04 2.29e-53 - EMBL CAA80257 "ALK-3 [Homo sapiens]" 100.00 532 99.02 99.02 2.94e-56 - EMBL CAA80678 "ALK-3 [Mus musculus]" 100.00 532 98.04 98.04 1.39e-55 - GenBank AAA21514 BRK-1 100.00 532 98.04 98.04 1.39e-55 - GenBank AAA21515 BRK-1T 100.00 500 98.04 98.04 2.10e-55 - GenBank AAH28383 "Bone morphogenetic protein receptor, type IA [Homo sapiens]" 100.00 532 99.02 99.02 3.71e-56 - GenBank AAH42611 "Bone morphogenetic protein receptor, type 1A [Mus musculus]" 100.00 532 98.04 98.04 1.39e-55 - GenBank AAQ64630 "bone morphogenetic protein receptor type 1a [Mus musculus]" 100.00 532 98.04 98.04 1.39e-55 - REF NP_001138622 "bone morphogenetic protein receptor, type IA [Canis lupus familiaris]" 100.00 532 99.02 99.02 2.96e-56 - REF NP_004320 "bone morphogenetic protein receptor, type IA precursor [Homo sapiens]" 100.00 532 99.02 99.02 3.71e-56 - REF NP_033888 "bone morphogenetic protein receptor, type IA [Mus musculus]" 100.00 532 98.04 98.04 1.39e-55 - REF XP_001084089 "PREDICTED: similar to bone morphogenetic protein receptor, type IA precursor isoform 1 [Macaca mulatta]" 100.00 454 99.02 99.02 4.53e-56 - REF XP_001084208 "PREDICTED: similar to bone morphogenetic protein receptor, type IA precursor isoform 2 [Macaca mulatta]" 100.00 504 99.02 99.02 4.35e-56 - SWISS-PROT P36894 "RecName: Full=Bone morphogenetic protein receptor type-1A; AltName: Full=Serine/threonine-protein kinase receptor R5; Short=SKR5; AltName: Full=Activin receptor-like kinase 3; Short=ALK-3; AltName: CD_antigen=CD292; Flags: Precursor" 100.00 532 99.02 99.02 3.71e-56 - SWISS-PROT P36895 "RecName: Full=Bone morphogenetic protein receptor type-1A; AltName: Full=Serine/threonine-protein kinase receptor R5; Short=SKR5; AltName: Full=Activin receptor-like kinase 3; Short=ALK-3; AltName: Full=BMP-2/BMP-4 receptor; AltName: CD_antigen=CD292; Flags: Precursor" 100.00 532 98.04 98.04 1.39e-55 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $Bone_Morphogenetic_Protein_Receptor_Type_IA Human 9606 Eukaryota Metazoa Homo sapiens - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $Bone_Morphogenetic_Protein_Receptor_Type_IA 'recombinant technology' . Escherichia coli BL21(DE3) pET32a - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details 'pH 6.3' - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $Bone_Morphogenetic_Protein_Receptor_Type_IA 1.1 mM '[U-99% 15N]' - H2O 95 % 'natural abundance' - D2O 5 % 'natural abundance' - 'potassium phosphate' 10 mM 'natural abundance' - 'sodium azide' 0.2 w/v 'natural abundance' - - stop_ - -save_ - - -save_sample_2 - _Saveframe_category sample - - _Sample_type solution - _Details 'pH 6.3' - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $Bone_Morphogenetic_Protein_Receptor_Type_IA 0.5 mM '[U-94% 13C; U-98% 15N]' - H2O 95 % 'natural abundance' - D2O 5 % 'natural abundance' - 'potassium phosphate' 10 mM 'natural abundance' - 'sodium azide' 0.2 w/v 'natural abundance' - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_X-PLOR_NIH - _Saveframe_category software - - _Name X-PLOR_NIH - _Version 2.9.4a - - loop_ - _Vendor - _Address - _Electronic_address - - 'Schwieters, Kuszewski, Tjandra and Clore' . . - - stop_ - - loop_ - _Task - - 'structure solution' - - stop_ - - _Details . - -save_ - - -save_TOPSPIN - _Saveframe_category software - - _Name TOPSPIN - _Version 1.3 - - loop_ - _Vendor - _Address - _Electronic_address - - 'Bruker Biospin' . . - - stop_ - - loop_ - _Task - - processing - collection - - stop_ - - _Details . - -save_ - - -save_SPARKY - _Saveframe_category software - - _Name SPARKY - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - Goddard . . - - stop_ - - loop_ - _Task - - 'data analysis' - - stop_ - - _Details . - -save_ - - -save_TALOS - _Saveframe_category software - - _Name TALOS - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Cornilescu, Delaglio and Bax' . . - - stop_ - - loop_ - _Task - - 'data analysis' - - stop_ - - _Details . - -save_ - - -save_ProcheckNMR - _Saveframe_category software - - _Name ProcheckNMR - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Laskowski and MacArthur' . . - - stop_ - - loop_ - _Task - - 'geometry optimization' - - stop_ - - _Details . - -save_ - - -save_AQUA - _Saveframe_category software - - _Name AQUA - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Rullmann, Doreleijers and Kaptein' . . - - stop_ - - loop_ - _Task - - 'geometry optimization' - - stop_ - - _Details . - -save_ - - -save_WhatIF - _Saveframe_category software - - _Name WhatIF - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - Vriend . . - - stop_ - - loop_ - _Task - - 'geometry optimization' - - stop_ - - _Details . - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 900 - _Details 'equipped with cryo probe' - -save_ - - -save_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DMX - _Field_strength 750 - _Details . - -save_ - - -save_spectrometer_3 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DMX - _Field_strength 600 - _Details 'equipped with cryo probe' - -save_ - - -save_spectrometer_4 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DMX - _Field_strength 600 - _Details . - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_2D_1H-15N_HSQC_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $sample_2 - -save_ - - -save_2D_1H-13C_HSQC_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-13C HSQC' - _Sample_label $sample_2 - -save_ - - -save_3D_HNCO_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCO' - _Sample_label $sample_2 - -save_ - - -save_3D_HNCA_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCA' - _Sample_label $sample_2 - -save_ - - -save_3D_CBCA(CO)NH_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D CBCA(CO)NH' - _Sample_label $sample_2 - -save_ - - -save_3D_HBHA(CO)NH_6 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HBHA(CO)NH' - _Sample_label $sample_2 - -save_ - - -save_3D_HNCACB_7 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCACB' - _Sample_label $sample_2 - -save_ - - -save_3D_C(CO)NH_8 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D C(CO)NH' - _Sample_label $sample_2 - -save_ - - -save_3D_HCCH-TOCSY_9 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HCCH-TOCSY' - _Sample_label $sample_2 - -save_ - - -save_3D_HNHA_10 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNHA' - _Sample_label $sample_1 - -save_ - - -save_2D_1H-1H_NOESY_11 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-1H NOESY' - _Sample_label $sample_2 - -save_ - - -save_3D_1H-15N_NOESY_12 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 1H-15N NOESY' - _Sample_label $sample_2 - -save_ - - -save_3D_1H-13C_NOESY_13 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 1H-13C NOESY' - _Sample_label $sample_2 - -save_ - - -save_3D_HNHB_14 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNHB' - _Sample_label $sample_1 - -save_ - - -save_3D_HCCH-COSY_15 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HCCH-COSY' - _Sample_label $sample_2 - -save_ - - -save_3D_1H-15N-15N_NOESY_16 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 1H-15N-15N NOESY' - _Sample_label $sample_2 - -save_ - - -save_3D_1H-15N-13C_NIOESY_17 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 1H-15N-13C NIOESY' - _Sample_label $sample_2 - -save_ - - -save_3D_HCCH-TOCSY_18 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HCCH-TOCSY' - _Sample_label $sample_2 - -save_ - - -save_3D_HN(CA)HA_19 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HN(CA)HA' - _Sample_label $sample_2 - -save_ - - -save_3D_HN(CA)CO_20 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HN(CA)CO' - _Sample_label $sample_2 - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 298 . K - pH 6.3 . pH - pressure 1 . atm - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - TSP H 1 protons ppm 0.00 external direct . . . 1.000 - TSP C 13 protons ppm 0.00 external indirect . . . 0.25144953 - TSP N 15 protons ppm 0.00 external indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique (geminal atoms and geminal methyl # -# groups with identical chemical shifts # -# are assumed to be assigned to # -# stereospecific atoms) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. Tyr HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons or Trp HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Sample_label - - $sample_1 - $sample_2 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name 'Bone Morphogenetic Protein Receptor Type IA' - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 29 PRO HA H 4.31 0.02 1 - 2 29 PRO HB2 H 1.83 0.02 1 - 3 29 PRO HB3 H 2.21 0.02 1 - 4 29 PRO HD2 H 3.47 0.02 2 - 5 29 PRO HD3 H 3.59 0.02 2 - 6 29 PRO HG2 H 1.95 0.02 1 - 7 29 PRO HG3 H 1.95 0.02 1 - 8 29 PRO CA C 64.05 0.05 1 - 10 29 PRO CD C 49.57 0.05 1 - 11 29 PRO CG C 27.05 0.05 1 - 12 30 GLU H H 9.01 0.02 1 - 13 30 GLU HA H 4.17 0.02 1 - 14 30 GLU HB2 H 2.00 0.02 2 - 15 30 GLU HB3 H 1.86 0.02 2 - 16 30 GLU HG2 H 2.20 0.02 1 - 17 30 GLU HG3 H 2.20 0.02 1 - 18 30 GLU C C 176.36 0.05 1 - 19 30 GLU CA C 57.23 0.05 1 - 20 30 GLU CB C 29.07 0.05 1 - 21 30 GLU CG C 36.03 0.05 1 - 22 30 GLU N N 118.61 0.05 1 - 23 31 ASP H H 7.94 0.02 1 - 24 31 ASP HA H 4.56 0.02 1 - 25 31 ASP HB2 H 2.62 0.02 1 - 26 31 ASP HB3 H 2.62 0.02 1 - 27 31 ASP C C 176.23 0.05 1 - 28 31 ASP CA C 54.61 0.05 1 - 29 31 ASP CB C 41.32 0.05 1 - 30 31 ASP N N 119.74 0.05 1 - 31 32 THR H H 7.81 0.02 1 - 32 32 THR HA H 4.16 0.02 1 - 33 32 THR HB H 4.09 0.02 1 - 34 32 THR HG2 H 1.10 0.02 1 - 35 32 THR C C 174.26 0.05 1 - 36 32 THR CA C 62.08 0.05 1 - 37 32 THR CB C 69.71 0.05 1 - 38 32 THR CG2 C 21.54 0.05 1 - 39 32 THR N N 113.39 0.05 1 - 40 33 LEU H H 8.10 0.02 1 - 41 33 LEU HA H 4.49 0.02 1 - 42 33 LEU HB2 H 1.49 0.02 1 - 43 33 LEU HB3 H 1.41 0.02 1 - 44 33 LEU HD1 H 0.76 0.02 1 - 45 33 LEU HD2 H 0.76 0.02 1 - 46 33 LEU HG H 1.55 0.02 1 - 47 33 LEU C C 175.07 0.05 1 - 48 33 LEU CA C 53.10 0.05 1 - 49 33 LEU CB C 41.57 0.05 1 - 50 33 LEU CD1 C 25.07 0.05 1 - 51 33 LEU CD2 C 23.13 0.05 1 - 52 33 LEU CG C 26.82 0.05 1 - 53 33 LEU N N 125.61 0.05 1 - 54 34 PRO HA H 4.13 0.02 1 - 55 34 PRO HB2 H 1.70 0.02 1 - 56 34 PRO HB3 H 1.99 0.02 1 - 57 34 PRO HD2 H 3.53 0.02 1 - 58 34 PRO HD3 H 3.72 0.02 1 - 59 34 PRO HG2 H 1.90 0.02 1 - 60 34 PRO HG3 H 1.90 0.02 1 - 61 34 PRO CA C 63.33 0.05 1 - 62 34 PRO CB C 31.64 0.05 1 - 63 34 PRO CD C 50.22 0.05 1 - 64 34 PRO CG C 27.29 0.05 1 - 65 35 PHE H H 7.61 0.02 1 - 66 35 PHE HA H 4.58 0.02 1 - 67 35 PHE HB2 H 2.93 0.02 2 - 68 35 PHE HB3 H 2.89 0.02 2 - 69 35 PHE HD1 H 7.13 0.02 1 - 70 35 PHE HD2 H 7.13 0.02 1 - 71 35 PHE C C 173.74 0.05 1 - 72 35 PHE CA C 57.36 0.05 1 - 73 35 PHE CB C 40.52 0.05 1 - 74 35 PHE N N 117.49 0.05 1 - 75 36 LEU H H 8.31 0.02 1 - 76 36 LEU HA H 4.42 0.02 1 - 77 36 LEU HB2 H 0.90 0.02 1 - 78 36 LEU HB3 H 1.35 0.02 1 - 79 36 LEU HD1 H 0.56 0.02 1 - 80 36 LEU HD2 H 0.59 0.02 1 - 81 36 LEU HG H 1.20 0.02 1 - 82 36 LEU C C 173.68 0.05 1 - 83 36 LEU CA C 54.44 0.05 1 - 84 36 LEU CB C 43.90 0.05 1 - 85 36 LEU CD1 C 23.41 0.05 1 - 86 36 LEU CD2 C 26.48 0.05 1 - 87 36 LEU CG C 26.40 0.05 1 - 88 36 LEU N N 124.97 0.05 1 - 89 37 LYS H H 8.13 0.02 1 - 90 37 LYS HA H 5.11 0.02 1 - 91 37 LYS HB2 H 1.50 0.02 1 - 92 37 LYS HB3 H 1.50 0.02 1 - 93 37 LYS HD2 H 1.53 0.02 1 - 94 37 LYS HD3 H 1.53 0.02 1 - 95 37 LYS HE2 H 2.80 0.02 1 - 96 37 LYS HE3 H 2.80 0.02 1 - 97 37 LYS HG2 H 1.29 0.02 2 - 98 37 LYS HG3 H 1.19 0.02 2 - 99 37 LYS C C 175.10 0.05 1 - 100 37 LYS CA C 54.40 0.05 1 - 101 37 LYS CB C 34.68 0.05 1 - 102 37 LYS CD C 29.44 0.05 1 - 103 37 LYS CE C 41.80 0.05 1 - 104 37 LYS CG C 25.28 0.05 1 - 105 37 LYS N N 123.37 0.05 1 - 106 38 CYS H H 9.24 0.02 1 - 107 38 CYS HA H 4.89 0.02 1 - 108 38 CYS HB2 H 2.94 0.02 2 - 109 38 CYS HB3 H 2.88 0.02 2 - 110 38 CYS C C 174.38 0.05 1 - 111 38 CYS CA C 51.62 0.05 1 - 112 38 CYS CB C 41.03 0.05 1 - 113 38 CYS N N 121.40 0.05 1 - 114 39 TYR H H 8.83 0.02 1 - 115 39 TYR HA H 4.78 0.02 1 - 116 39 TYR HB2 H 2.52 0.02 1 - 117 39 TYR HB3 H 2.32 0.02 1 - 118 39 TYR HD1 H 6.87 0.02 1 - 119 39 TYR HD2 H 6.87 0.02 1 - 120 39 TYR HE1 H 6.66 0.02 1 - 121 39 TYR HE2 H 6.66 0.02 1 - 122 39 TYR C C 174.89 0.05 1 - 123 39 TYR CA C 58.17 0.05 1 - 124 39 TYR CB C 40.57 0.05 1 - 125 39 TYR N N 122.21 0.05 1 - 126 40 CYS H H 7.69 0.02 1 - 127 40 CYS HA H 4.42 0.02 1 - 128 40 CYS HB2 H 2.72 0.02 1 - 129 40 CYS HB3 H 2.72 0.02 1 - 130 40 CYS CA C 53.52 0.05 1 - 131 40 CYS CB C 48.59 0.05 1 - 132 41 SER H H 7.85 0.02 1 - 133 41 SER HA H 4.16 0.02 1 - 134 41 SER HB2 H 3.68 0.02 1 - 135 41 SER HB3 H 3.68 0.02 1 - 136 41 SER CA C 58.12 0.05 1 - 138 41 SER N N 116.84 0.05 1 - 139 43 HIS HA H 4.88 0.02 1 - 140 43 HIS HB2 H 3.45 0.02 2 - 141 43 HIS HB3 H 2.80 0.02 2 - 142 43 HIS CA C 54.44 0.05 1 - 143 43 HIS CB C 29.16 0.05 1 - 144 44 CYS H H 8.56 0.02 1 - 145 45 PRO HA H 4.66 0.02 1 - 146 45 PRO HB2 H 2.22 0.02 1 - 147 45 PRO HB3 H 2.41 0.02 1 - 148 45 PRO HG2 H 1.97 0.02 2 - 149 45 PRO HG3 H 2.25 0.02 2 - 150 45 PRO CA C 62.17 0.05 1 - 151 45 PRO CB C 32.81 0.05 1 - 152 45 PRO CD C 49.90 0.05 1 - 153 45 PRO CG C 27.32 0.05 1 - 154 46 ASP H H 8.80 0.02 1 - 155 46 ASP HA H 4.25 0.02 1 - 156 46 ASP HB2 H 2.67 0.02 2 - 157 46 ASP HB3 H 2.62 0.02 2 - 158 46 ASP C C 176.06 0.05 1 - 159 46 ASP CA C 56.86 0.05 1 - 160 46 ASP CB C 40.39 0.05 1 - 162 47 ASP H H 8.05 0.02 1 - 163 47 ASP HA H 4.51 0.02 1 - 164 47 ASP HB2 H 2.90 0.02 1 - 165 47 ASP HB3 H 2.48 0.02 1 - 166 47 ASP C C 176.13 0.05 1 - 167 47 ASP CA C 52.51 0.05 1 - 168 47 ASP CB C 39.65 0.05 1 - 169 47 ASP N N 114.49 0.05 1 - 170 48 ALA H H 7.35 0.02 1 - 171 48 ALA HA H 4.28 0.02 1 - 172 48 ALA HB H 1.26 0.02 1 - 173 48 ALA C C 177.12 0.05 1 - 174 48 ALA CA C 53.10 0.05 1 - 176 48 ALA N N 122.48 0.05 1 - 177 49 ILE H H 7.96 0.02 1 - 178 49 ILE HA H 4.24 0.02 1 - 179 49 ILE HB H 1.62 0.02 1 - 180 49 ILE HD1 H 0.74 0.02 1 - 181 49 ILE HG13 H 0.97 0.02 2 - 182 49 ILE HG2 H 0.77 0.02 1 - 183 49 ILE C C 175.93 0.05 1 - 184 49 ILE CA C 59.90 0.05 1 - 185 49 ILE CB C 39.95 0.05 1 - 186 49 ILE CD1 C 12.55 0.05 1 - 187 49 ILE CG1 C 26.87 0.05 1 - 188 49 ILE CG2 C 17.03 0.05 1 - 189 49 ILE N N 119.37 0.05 1 - 190 50 ASN H H 9.28 0.02 1 - 191 50 ASN HA H 4.29 0.02 1 - 192 50 ASN HB2 H 2.91 0.02 2 - 193 50 ASN HB3 H 2.71 0.02 2 - 194 50 ASN HD21 H 6.82 0.02 2 - 195 50 ASN HD22 H 7.53 0.02 2 - 196 50 ASN CA C 54.33 0.05 1 - 197 50 ASN CB C 37.29 0.05 1 - 198 50 ASN N N 125.29 0.05 1 - 199 50 ASN ND2 N 112.50 0.05 1 - 200 51 ASN H H 8.85 0.02 1 - 201 51 ASN HA H 4.07 0.02 1 - 202 51 ASN HB2 H 3.06 0.02 2 - 203 51 ASN HB3 H 2.79 0.02 2 - 204 51 ASN HD21 H 7.61 0.02 2 - 205 51 ASN HD22 H 8.55 0.02 2 - 206 51 ASN C C 173.29 0.05 1 - 207 51 ASN CA C 55.75 0.05 1 - 208 51 ASN CB C 37.10 0.05 1 - 209 51 ASN ND2 N 116.80 0.05 1 - 210 52 THR H H 7.19 0.02 1 - 211 52 THR HA H 5.37 0.02 1 - 212 52 THR HB H 3.89 0.02 1 - 213 52 THR HG2 H 1.02 0.02 1 - 214 52 THR C C 172.54 0.05 1 - 215 52 THR CA C 59.56 0.05 1 - 216 52 THR CB C 73.61 0.05 1 - 217 52 THR CG2 C 21.79 0.05 1 - 218 52 THR N N 105.64 0.05 1 - 219 53 CYS H H 8.96 0.02 1 - 220 53 CYS HA H 5.00 0.02 1 - 221 53 CYS HB2 H 3.59 0.02 1 - 222 53 CYS HB3 H 2.57 0.02 1 - 223 53 CYS C C 171.41 0.05 1 - 224 53 CYS CA C 52.23 0.05 1 - 225 53 CYS CB C 48.32 0.05 1 - 226 53 CYS N N 115.89 0.05 1 - 227 54 ILE H H 8.53 0.02 1 - 228 54 ILE HA H 5.21 0.02 1 - 229 54 ILE HB H 1.52 0.02 1 - 230 54 ILE HD1 H 0.63 0.02 1 - 231 54 ILE HG12 H 1.33 0.02 1 - 232 54 ILE HG13 H 0.94 0.02 1 - 233 54 ILE HG2 H 0.67 0.02 1 - 234 54 ILE C C 176.03 0.05 1 - 235 54 ILE CA C 58.87 0.05 1 - 237 54 ILE CD1 C 12.72 0.05 1 - 238 54 ILE CG1 C 27.07 0.05 1 - 239 54 ILE CG2 C 17.61 0.05 1 - 240 54 ILE N N 119.99 0.05 1 - 241 55 THR H H 9.20 0.02 1 - 242 55 THR HA H 4.80 0.02 1 - 243 55 THR HB H 3.73 0.02 1 - 244 55 THR HG2 H 0.83 0.02 1 - 245 55 THR C C 171.00 0.05 1 - 246 55 THR CA C 59.73 0.05 1 - 247 55 THR CB C 70.16 0.05 1 - 248 55 THR CG2 C 19.29 0.05 1 - 249 55 THR N N 120.57 0.05 1 - 250 56 ASN H H 8.00 0.02 1 - 251 56 ASN HA H 4.92 0.02 1 - 252 56 ASN HB2 H 2.37 0.02 1 - 253 56 ASN HB3 H 2.90 0.02 1 - 254 56 ASN HD21 H 6.93 0.02 2 - 255 56 ASN HD22 H 7.44 0.02 2 - 256 56 ASN C C 175.51 0.05 1 - 257 56 ASN CA C 52.29 0.05 1 - 258 56 ASN CB C 38.59 0.05 1 - 259 56 ASN N N 120.70 0.05 1 - 260 56 ASN ND2 N 110.61 0.05 1 - 261 57 GLY H H 8.51 0.02 1 - 262 57 GLY HA2 H 4.14 0.02 1 - 263 57 GLY HA3 H 3.96 0.02 1 - 264 57 GLY C C 171.65 0.05 1 - 265 57 GLY CA C 45.47 0.05 1 - 266 57 GLY N N 111.20 0.05 1 - 267 58 HIS H H 8.56 0.02 1 - 268 58 HIS HA H 4.71 0.02 1 - 269 58 HIS HB2 H 2.79 0.02 1 - 270 58 HIS HB3 H 3.25 0.02 1 - 271 58 HIS C C 173.83 0.05 1 - 272 58 HIS CA C 55.81 0.05 1 - 273 58 HIS CB C 34.32 0.05 1 - 274 58 HIS N N 120.69 0.05 1 - 275 59 CYS H H 8.71 0.02 1 - 276 59 CYS HA H 5.70 0.02 1 - 277 59 CYS HB2 H 2.96 0.02 1 - 278 59 CYS HB3 H 3.06 0.02 1 - 279 59 CYS C C 176.10 0.05 1 - 280 59 CYS CA C 52.01 0.05 1 - 281 59 CYS CB C 36.62 0.05 1 - 282 59 CYS N N 117.11 0.05 1 - 283 60 PHE H H 8.70 0.02 1 - 284 60 PHE HA H 6.11 0.02 1 - 285 60 PHE HB2 H 2.99 0.02 2 - 286 60 PHE HB3 H 2.89 0.02 2 - 287 60 PHE HD1 H 6.69 0.02 1 - 288 60 PHE HD2 H 6.69 0.02 1 - 289 60 PHE HE1 H 6.93 0.02 1 - 290 60 PHE HE2 H 6.93 0.02 1 - 291 60 PHE HZ H 6.80 0.02 1 - 292 60 PHE C C 174.83 0.05 1 - 293 60 PHE CA C 56.30 0.05 1 - 294 60 PHE CB C 44.50 0.05 1 - 295 60 PHE N N 115.89 0.05 1 - 296 61 ALA H H 9.20 0.02 1 - 297 61 ALA HA H 5.00 0.02 1 - 298 61 ALA HB H 1.31 0.02 1 - 299 61 ALA C C 174.24 0.05 1 - 300 61 ALA CA C 51.99 0.05 1 - 301 61 ALA CB C 23.62 0.05 1 - 302 61 ALA N N 124.99 0.05 1 - 303 62 ILE H H 9.47 0.02 1 - 304 62 ILE HA H 5.35 0.02 1 - 305 62 ILE HB H 1.61 0.02 1 - 306 62 ILE HD1 H 0.62 0.02 1 - 307 62 ILE HG12 H 1.53 0.02 2 - 308 62 ILE HG13 H 0.83 0.02 2 - 309 62 ILE HG2 H 0.89 0.02 1 - 310 62 ILE C C 173.48 0.05 1 - 311 62 ILE CA C 58.93 0.05 1 - 312 62 ILE CB C 43.33 0.05 1 - 313 62 ILE CD1 C 14.34 0.05 1 - 314 62 ILE CG1 C 28.59 0.05 1 - 315 62 ILE CG2 C 16.89 0.05 1 - 316 62 ILE N N 120.45 0.05 1 - 317 63 ILE H H 8.50 0.02 1 - 318 63 ILE HA H 5.24 0.02 1 - 319 63 ILE HB H 1.50 0.02 1 - 320 63 ILE HD1 H 0.80 0.02 1 - 321 63 ILE HG12 H 0.81 0.02 1 - 322 63 ILE HG13 H 1.46 0.02 1 - 323 63 ILE HG2 H 0.73 0.02 1 - 325 63 ILE CA C 58.80 0.05 1 - 326 63 ILE CB C 41.34 0.05 1 - 327 63 ILE CD1 C 14.05 0.05 1 - 328 63 ILE CG1 C 28.85 0.05 1 - 329 63 ILE CG2 C 16.67 0.05 1 - 331 64 GLU H H 8.45 0.02 1 - 332 64 GLU HA H 5.01 0.02 1 - 333 64 GLU HB2 H 1.84 0.02 1 - 334 64 GLU HB3 H 1.88 0.02 1 - 335 64 GLU HG2 H 2.05 0.02 2 - 336 64 GLU HG3 H 2.02 0.02 2 - 337 64 GLU C C 174.04 0.05 1 - 338 64 GLU CA C 54.50 0.05 1 - 339 64 GLU CB C 33.99 0.05 1 - 340 64 GLU CG C 36.43 0.05 1 - 341 64 GLU N N 124.39 0.05 1 - 342 65 GLU H H 8.30 0.02 1 - 343 65 GLU HA H 5.04 0.02 1 - 344 65 GLU HB2 H 1.76 0.02 1 - 345 65 GLU HB3 H 1.97 0.02 1 - 346 65 GLU HG2 H 1.91 0.02 1 - 347 65 GLU HG3 H 2.42 0.02 1 - 348 65 GLU C C 175.55 0.05 1 - 349 65 GLU CA C 54.43 0.05 1 - 350 65 GLU CB C 33.14 0.05 1 - 351 65 GLU CG C 36.19 0.05 1 - 352 65 GLU N N 123.78 0.05 1 - 353 66 ASP H H 8.47 0.02 1 - 354 66 ASP HA H 4.75 0.02 1 - 355 66 ASP HB2 H 3.21 0.02 1 - 356 66 ASP HB3 H 2.64 0.02 1 - 357 66 ASP C C 177.57 0.05 1 - 358 66 ASP CA C 52.56 0.05 1 - 359 66 ASP CB C 41.66 0.05 1 - 360 66 ASP N N 124.69 0.05 1 - 361 67 ASP H H 8.38 0.02 1 - 362 67 ASP HA H 4.31 0.02 1 - 363 67 ASP HB2 H 2.64 0.02 1 - 364 67 ASP HB3 H 2.64 0.02 1 - 365 67 ASP C C 176.84 0.05 1 - 366 67 ASP CA C 56.02 0.05 1 - 367 67 ASP CB C 40.18 0.05 1 - 368 67 ASP N N 116.04 0.05 1 - 369 68 GLN H H 8.20 0.02 1 - 370 68 GLN HA H 4.38 0.02 1 - 371 68 GLN HB2 H 2.06 0.02 1 - 372 68 GLN HB3 H 2.28 0.02 1 - 373 68 GLN HE21 H 6.70 0.02 2 - 374 68 GLN HE22 H 7.51 0.02 2 - 375 68 GLN HG2 H 2.28 0.02 1 - 376 68 GLN HG3 H 2.28 0.02 1 - 377 68 GLN C C 176.37 0.05 1 - 378 68 GLN CA C 55.26 0.05 1 - 379 68 GLN CB C 29.45 0.05 1 - 380 68 GLN CG C 34.37 0.05 1 - 381 68 GLN N N 117.01 0.05 1 - 382 68 GLN NE2 N 112.70 0.05 1 - 383 69 GLY H H 8.00 0.02 1 - 384 69 GLY HA2 H 3.63 0.02 1 - 385 69 GLY HA3 H 4.14 0.02 1 - 386 69 GLY C C 174.28 0.05 1 - 387 69 GLY CA C 45.40 0.05 1 - 388 69 GLY N N 107.95 0.05 1 - 389 70 GLU H H 8.41 0.02 1 - 390 70 GLU HA H 4.45 0.02 1 - 391 70 GLU HB2 H 2.03 0.02 2 - 392 70 GLU HB3 H 1.99 0.02 2 - 393 70 GLU HG2 H 2.22 0.02 2 - 394 70 GLU HG3 H 2.07 0.02 2 - 395 70 GLU C C 176.60 0.05 1 - 396 70 GLU CA C 55.69 0.05 1 - 397 70 GLU CB C 29.97 0.05 1 - 398 70 GLU CG C 36.10 0.05 1 - 399 70 GLU N N 122.12 0.05 1 - 400 71 THR H H 8.62 0.02 1 - 401 71 THR HA H 5.21 0.02 1 - 402 71 THR HB H 3.91 0.02 1 - 403 71 THR HG2 H 1.04 0.02 1 - 404 71 THR C C 174.79 0.05 1 - 405 71 THR CA C 61.27 0.05 1 - 406 71 THR CB C 70.67 0.05 1 - 407 71 THR CG2 C 22.02 0.05 1 - 408 71 THR N N 117.15 0.05 1 - 409 72 THR H H 8.76 0.02 1 - 410 72 THR HA H 4.50 0.02 1 - 411 72 THR HB H 3.96 0.02 1 - 412 72 THR HG2 H 1.09 0.02 1 - 413 72 THR C C 172.23 0.05 1 - 414 72 THR CA C 60.94 0.05 1 - 415 72 THR CB C 71.99 0.05 1 - 416 72 THR CG2 C 21.50 0.05 1 - 417 72 THR N N 117.66 0.05 1 - 418 73 LEU H H 8.40 0.02 1 - 419 73 LEU HA H 5.25 0.02 1 - 420 73 LEU HB2 H 1.42 0.02 1 - 421 73 LEU HB3 H 1.65 0.02 1 - 422 73 LEU HD2 H 0.85 0.02 2 - 423 73 LEU HG H 1.52 0.02 1 - 424 73 LEU C C 175.78 0.05 1 - 425 73 LEU CA C 53.97 0.05 1 - 426 73 LEU CB C 44.53 0.05 1 - 427 73 LEU CD1 C 25.07 0.05 2 - 428 73 LEU CD2 C 24.67 0.05 2 - 429 73 LEU CG C 27.72 0.05 1 - 430 73 LEU N N 125.84 0.05 1 - 431 74 ALA HA H 4.76 0.02 1 - 432 74 ALA HB H 1.44 0.02 1 - 433 74 ALA C C 175.37 0.05 1 - 434 74 ALA CA C 51.11 0.05 1 - 435 74 ALA CB C 23.02 0.05 1 - 436 75 SER H H 8.70 0.02 1 - 437 75 SER HA H 4.50 0.02 1 - 438 75 SER HB2 H 3.58 0.02 1 - 439 75 SER HB3 H 3.86 0.02 1 - 440 75 SER C C 174.22 0.05 1 - 441 75 SER CA C 57.41 0.05 1 - 442 75 SER CB C 65.37 0.05 1 - 443 75 SER N N 111.22 0.05 1 - 444 76 GLY H H 6.44 0.02 1 - 445 76 GLY HA2 H 3.85 0.02 1 - 446 76 GLY HA3 H 3.73 0.02 1 - 447 76 GLY C C 170.52 0.05 1 - 448 76 GLY CA C 47.09 0.05 1 - 449 76 GLY N N 105.30 0.05 1 - 450 77 CYS H H 8.74 0.02 1 - 451 77 CYS HA H 4.95 0.02 1 - 452 77 CYS HB2 H 3.08 0.02 1 - 453 77 CYS HB3 H 2.77 0.02 1 - 454 77 CYS C C 173.30 0.05 1 - 455 77 CYS CA C 59.70 0.05 1 - 456 77 CYS CB C 45.77 0.05 1 - 457 77 CYS N N 118.78 0.05 1 - 458 78 MET H H 9.24 0.02 1 - 459 78 MET HA H 4.76 0.02 1 - 460 78 MET HB2 H 1.68 0.02 1 - 461 78 MET HB3 H 1.88 0.02 1 - 462 78 MET HE H 1.48 0.02 1 - 463 78 MET HG2 H 2.38 0.02 1 - 464 78 MET HG3 H 2.38 0.02 1 - 465 78 MET C C 174.62 0.05 1 - 466 78 MET CA C 54.30 0.05 1 - 467 78 MET CB C 35.48 0.05 1 - 468 78 MET CE C 16.63 0.05 1 - 469 78 MET CG C 31.51 0.05 1 - 470 78 MET N N 122.16 0.05 1 - 471 79 LYS H H 8.43 0.02 1 - 472 79 LYS HA H 4.16 0.02 1 - 473 79 LYS HB2 H 1.81 0.02 1 - 474 79 LYS HB3 H 1.81 0.02 1 - 475 79 LYS HD2 H 1.66 0.02 1 - 476 79 LYS HD3 H 1.66 0.02 1 - 477 79 LYS HE2 H 2.96 0.02 1 - 478 79 LYS HE3 H 2.96 0.02 1 - 479 79 LYS HG2 H 1.42 0.02 1 - 480 79 LYS HG3 H 1.42 0.02 1 - 481 79 LYS C C 175.67 0.05 1 - 482 79 LYS CA C 56.79 0.05 1 - 483 79 LYS CB C 33.39 0.05 1 - 484 79 LYS CD C 29.41 0.05 1 - 485 79 LYS CE C 42.12 0.05 1 - 486 79 LYS CG C 24.42 0.05 1 - 487 79 LYS N N 124.85 0.05 1 - 488 80 TYR H H 8.40 0.02 1 - 489 80 TYR HA H 4.20 0.02 1 - 490 80 TYR HB2 H 2.72 0.02 1 - 491 80 TYR HB3 H 2.72 0.02 1 - 492 80 TYR C C 176.00 0.05 1 - 493 80 TYR CA C 59.58 0.05 1 - 494 80 TYR CB C 38.67 0.05 1 - 495 80 TYR N N 121.24 0.05 1 - 496 81 GLU H H 8.49 0.02 1 - 497 81 GLU HA H 4.17 0.02 1 - 498 81 GLU HB2 H 1.94 0.02 2 - 499 81 GLU HB3 H 1.72 0.02 2 - 500 81 GLU HG3 H 2.06 0.02 2 - 501 81 GLU C C 175.87 0.05 1 - 502 81 GLU CA C 56.11 0.05 1 - 503 81 GLU CB C 30.53 0.05 1 - 504 81 GLU CG C 35.88 0.05 1 - 505 81 GLU N N 123.61 0.05 1 - 506 82 GLY H H 7.20 0.02 1 - 507 82 GLY HA2 H 4.05 0.02 2 - 508 82 GLY HA3 H 3.69 0.02 2 - 510 82 GLY CA C 45.35 0.05 1 - 511 82 GLY N N 108.22 0.05 1 - 512 83 SER H H 8.14 0.02 1 - 513 83 SER HA H 4.28 0.02 1 - 514 83 SER HB2 H 3.78 0.02 1 - 515 83 SER HB3 H 3.78 0.02 1 - 516 83 SER C C 174.53 0.05 1 - 517 83 SER CA C 58.94 0.05 1 - 518 83 SER CB C 63.63 0.05 1 - 519 83 SER N N 114.47 0.05 1 - 520 84 ASP H H 8.34 0.02 1 - 521 84 ASP HA H 4.43 0.02 1 - 522 84 ASP HB2 H 2.48 0.02 2 - 523 84 ASP HB3 H 2.41 0.02 2 - 524 84 ASP C C 175.73 0.05 1 - 525 84 ASP CA C 54.62 0.05 1 - 526 84 ASP CB C 40.51 0.05 1 - 527 84 ASP N N 121.05 0.05 1 - 528 85 PHE H H 7.73 0.02 1 - 529 85 PHE HA H 4.26 0.02 1 - 530 85 PHE HB2 H 2.78 0.02 1 - 531 85 PHE HB3 H 2.78 0.02 1 - 532 85 PHE HD1 H 6.90 0.02 1 - 533 85 PHE HD2 H 6.90 0.02 1 - 534 85 PHE HE1 H 7.00 0.02 1 - 535 85 PHE HE2 H 7.00 0.02 1 - 536 85 PHE HZ H 6.96 0.02 1 - 538 85 PHE CA C 58.19 0.05 1 - 539 85 PHE CB C 39.51 0.05 1 - 541 86 GLN H H 7.79 0.02 1 - 542 86 GLN HA H 4.07 0.02 1 - 543 86 GLN HB2 H 1.67 0.02 1 - 544 86 GLN HB3 H 1.84 0.02 1 - 545 86 GLN HE21 H 6.66 0.02 2 - 546 86 GLN HE22 H 7.37 0.02 2 - 547 86 GLN HG2 H 2.12 0.02 1 - 548 86 GLN HG3 H 2.12 0.02 1 - 549 86 GLN C C 175.18 0.05 1 - 550 86 GLN CA C 55.67 0.05 1 - 551 86 GLN CB C 30.27 0.05 1 - 552 86 GLN CG C 33.60 0.05 1 - 553 86 GLN N N 120.10 0.05 1 - 554 86 GLN NE2 N 111.94 0.05 1 - 555 87 CYS H H 8.10 0.02 1 - 556 87 CYS HA H 4.14 0.02 1 - 557 87 CYS HB2 H 2.94 0.02 2 - 558 87 CYS HB3 H 2.61 0.02 2 - 559 87 CYS C C 173.54 0.05 1 - 560 87 CYS CA C 56.48 0.05 1 - 561 87 CYS CB C 40.45 0.05 1 - 562 87 CYS N N 118.61 0.05 1 - 563 88 LYS H H 7.61 0.02 1 - 564 88 LYS HA H 4.28 0.02 1 - 565 88 LYS HB2 H 1.67 0.02 2 - 566 88 LYS HB3 H 1.56 0.02 2 - 567 88 LYS HD2 H 1.53 0.02 1 - 568 88 LYS HD3 H 1.53 0.02 1 - 569 88 LYS HE2 H 2.85 0.02 1 - 570 88 LYS HE3 H 2.85 0.02 1 - 571 88 LYS HG2 H 1.21 0.02 1 - 572 88 LYS HG3 H 1.21 0.02 1 - 574 88 LYS CA C 55.88 0.05 1 - 575 88 LYS CB C 33.88 0.05 1 - 576 88 LYS CD C 29.06 0.05 1 - 577 88 LYS CE C 41.98 0.05 1 - 578 88 LYS CG C 24.28 0.05 1 - 580 89 ASP H H 8.18 0.02 1 - 581 89 ASP HA H 4.50 0.02 1 - 582 89 ASP HB2 H 2.46 0.02 1 - 583 89 ASP HB3 H 2.46 0.02 1 - 585 89 ASP CA C 53.87 0.05 1 - 586 89 ASP CB C 41.76 0.05 1 - 588 90 SER H H 8.19 0.02 1 - 589 90 SER HA H 4.64 0.02 1 - 590 90 SER HB2 H 3.74 0.02 1 - 591 90 SER HB3 H 3.74 0.02 1 - 592 90 SER C C 172.87 0.05 1 - 593 90 SER CA C 56.27 0.05 1 - 594 90 SER CB C 63.44 0.05 1 - 595 90 SER N N 116.53 0.05 1 - 596 91 PRO HA H 4.35 0.02 1 - 597 91 PRO HB2 H 1.85 0.02 1 - 598 91 PRO HB3 H 2.21 0.02 1 - 599 91 PRO HD2 H 3.62 0.02 1 - 600 91 PRO HD3 H 3.69 0.02 1 - 601 91 PRO HG2 H 1.93 0.02 1 - 602 91 PRO HG3 H 1.93 0.02 1 - 603 91 PRO CA C 63.47 0.05 1 - 604 91 PRO CB C 32.08 0.05 1 - 605 91 PRO CD C 50.65 0.05 1 - 606 91 PRO CG C 27.29 0.05 1 - 607 92 LYS H H 8.24 0.02 1 - 608 92 LYS HA H 4.21 0.02 1 - 609 92 LYS HB2 H 1.77 0.02 2 - 610 92 LYS HB3 H 1.64 0.02 2 - 611 92 LYS HD2 H 1.58 0.02 1 - 612 92 LYS HD3 H 1.58 0.02 1 - 613 92 LYS HE2 H 2.89 0.02 1 - 614 92 LYS HE3 H 2.89 0.02 1 - 615 92 LYS HG2 H 1.33 0.02 1 - 616 92 LYS HG3 H 1.33 0.02 1 - 617 92 LYS C C 175.96 0.05 1 - 618 92 LYS CA C 56.08 0.05 1 - 619 92 LYS CB C 32.90 0.05 1 - 620 92 LYS CD C 28.98 0.05 1 - 621 92 LYS CE C 42.05 0.05 1 - 622 92 LYS CG C 24.75 0.05 1 - 623 92 LYS N N 120.00 0.05 1 - 624 93 ALA H H 8.04 0.02 1 - 625 93 ALA HA H 4.21 0.02 1 - 626 93 ALA HB H 1.33 0.02 1 - 627 93 ALA C C 177.21 0.05 1 - 628 93 ALA CA C 52.69 0.05 1 - 630 93 ALA N N 123.87 0.05 1 - 631 94 GLN H H 8.32 0.02 1 - 632 94 GLN HA H 4.19 0.02 1 - 633 94 GLN HB2 H 1.93 0.02 1 - 634 94 GLN HB3 H 2.08 0.02 1 - 635 94 GLN HE21 H 6.78 0.02 2 - 636 94 GLN HE22 H 7.48 0.02 2 - 637 94 GLN HG2 H 2.27 0.02 1 - 638 94 GLN HG3 H 2.27 0.02 1 - 640 94 GLN CA C 56.42 0.05 1 - 641 94 GLN CB C 28.77 0.05 1 - 642 94 GLN CG C 33.95 0.05 1 - 644 94 GLN NE2 N 111.90 0.05 1 - 645 95 LEU H H 7.73 0.02 1 - 646 95 LEU HA H 4.36 0.02 1 - 647 95 LEU HB2 H 1.55 0.02 1 - 648 95 LEU HB3 H 1.55 0.02 1 - 649 95 LEU HD1 H 0.78 0.02 2 - 650 95 LEU HD2 H 0.81 0.02 2 - 651 95 LEU HG H 1.49 0.02 1 - 652 95 LEU C C 176.90 0.05 1 - 653 95 LEU CA C 54.64 0.05 1 - 654 95 LEU CB C 42.79 0.05 1 - 655 95 LEU CD1 C 23.26 0.05 2 - 656 95 LEU CD2 C 25.05 0.05 2 - 657 95 LEU CG C 26.97 0.05 1 - 658 95 LEU N N 120.29 0.05 1 - 659 96 ARG H H 8.60 0.02 1 - 660 96 ARG HA H 4.23 0.02 1 - 661 96 ARG HB2 H 1.79 0.02 1 - 662 96 ARG HB3 H 1.79 0.02 1 - 663 96 ARG HD2 H 3.12 0.02 2 - 664 96 ARG HD3 H 3.08 0.02 2 - 665 96 ARG HE H 7.15 0.02 1 - 666 96 ARG HG2 H 1.66 0.02 1 - 667 96 ARG HG3 H 1.66 0.02 1 - 668 96 ARG C C 174.33 0.05 1 - 669 96 ARG CA C 56.24 0.05 1 - 670 96 ARG CB C 30.33 0.05 1 - 671 96 ARG CD C 43.48 0.05 1 - 672 96 ARG CG C 26.99 0.05 1 - 673 96 ARG N N 121.49 0.05 1 - 674 96 ARG NE N 113.61 0.05 1 - 675 97 ARG H H 7.80 0.02 1 - 676 97 ARG HA H 5.17 0.02 1 - 677 97 ARG HB2 H 1.70 0.02 1 - 678 97 ARG HB3 H 1.70 0.02 1 - 679 97 ARG HD2 H 3.02 0.02 1 - 680 97 ARG HD3 H 3.02 0.02 1 - 681 97 ARG HE H 7.70 0.02 1 - 682 97 ARG HG2 H 1.43 0.02 1 - 683 97 ARG HG3 H 1.43 0.02 1 - 684 97 ARG C C 174.75 0.05 1 - 685 97 ARG CA C 54.93 0.05 1 - 686 97 ARG CB C 33.71 0.05 1 - 687 97 ARG CD C 44.11 0.05 1 - 688 97 ARG CG C 26.32 0.05 1 - 689 97 ARG N N 119.95 0.05 1 - 690 97 ARG NE N 114.16 0.05 1 - 691 98 THR H H 8.61 0.02 1 - 692 98 THR HA H 4.60 0.02 1 - 693 98 THR HB H 3.77 0.02 1 - 694 98 THR HG2 H 1.18 0.02 1 - 695 98 THR C C 171.88 0.05 1 - 696 98 THR CA C 61.70 0.05 1 - 698 98 THR CG2 C 23.00 0.05 1 - 699 98 THR N N 118.37 0.05 1 - 700 99 ILE H H 8.52 0.02 1 - 701 99 ILE HA H 5.08 0.02 1 - 702 99 ILE HB H 1.47 0.02 1 - 703 99 ILE HD1 H 0.44 0.02 1 - 704 99 ILE HG12 H 1.47 0.02 2 - 705 99 ILE HG13 H 0.88 0.02 2 - 706 99 ILE HG2 H 0.74 0.02 1 - 707 99 ILE C C 173.56 0.05 1 - 708 99 ILE CA C 59.04 0.05 1 - 709 99 ILE CB C 41.81 0.05 1 - 710 99 ILE CD1 C 14.08 0.05 1 - 711 99 ILE CG1 C 28.94 0.05 1 - 712 99 ILE CG2 C 16.39 0.05 1 - 713 99 ILE N N 125.05 0.05 1 - 714 100 GLU H H 8.86 0.02 1 - 715 100 GLU HA H 4.67 0.02 1 - 716 100 GLU HB2 H 1.68 0.02 1 - 717 100 GLU HB3 H 1.91 0.02 1 - 718 100 GLU HG2 H 2.14 0.02 1 - 719 100 GLU HG3 H 2.14 0.02 1 - 720 100 GLU C C 174.83 0.05 1 - 721 100 GLU CA C 55.51 0.05 1 - 722 100 GLU CB C 34.08 0.05 1 - 723 100 GLU CG C 36.21 0.05 1 - 724 100 GLU N N 125.50 0.05 1 - 725 101 CYS H H 8.83 0.02 1 - 726 101 CYS HA H 5.79 0.02 1 - 727 101 CYS HB2 H 3.05 0.02 1 - 728 101 CYS HB3 H 3.05 0.02 1 - 729 101 CYS C C 172.99 0.05 1 - 730 101 CYS CA C 54.68 0.05 1 - 731 101 CYS CB C 44.99 0.05 1 - 732 101 CYS N N 119.08 0.05 1 - 733 102 CYS H H 9.13 0.02 1 - 734 102 CYS HA H 5.00 0.02 1 - 735 102 CYS HB2 H 3.51 0.02 1 - 736 102 CYS HB3 H 3.40 0.02 1 - 741 103 ARG H H 9.24 0.02 1 - 742 103 ARG HA H 4.80 0.02 1 - 743 103 ARG HB2 H 2.06 0.02 2 - 744 103 ARG HB3 H 1.49 0.02 2 - 745 103 ARG HD2 H 3.03 0.02 2 - 746 103 ARG HD3 H 2.82 0.02 2 - 747 103 ARG HE H 6.90 0.02 1 - 748 103 ARG HG2 H 1.57 0.02 1 - 749 103 ARG HG3 H 1.57 0.02 1 - 753 103 ARG CD C 43.69 0.05 1 - 754 103 ARG CG C 29.43 0.05 1 - 756 103 ARG NE N 115.10 0.05 1 - 757 104 THR H H 7.44 0.02 1 - 758 104 THR HA H 4.60 0.02 1 - 759 104 THR HB H 4.26 0.02 1 - 760 104 THR HG2 H 1.12 0.02 1 - 764 104 THR CG2 C 22.02 0.05 1 - 766 105 ASN H H 8.59 0.02 1 - 767 105 ASN HA H 4.79 0.02 1 - 768 105 ASN HB2 H 2.56 0.02 1 - 769 105 ASN HB3 H 2.70 0.02 1 - 770 105 ASN HD21 H 6.99 0.02 2 - 771 105 ASN HD22 H 7.66 0.02 2 - 776 105 ASN ND2 N 113.19 0.05 1 - 777 106 LEU H H 9.98 0.02 1 - 778 106 LEU HA H 3.68 0.02 1 - 779 106 LEU HB2 H 1.92 0.02 2 - 780 106 LEU HB3 H 1.78 0.02 2 - 781 106 LEU HD1 H 0.83 0.02 1 - 782 106 LEU HD2 H 0.54 0.02 1 - 783 106 LEU HG H 1.38 0.02 1 - 787 106 LEU CD1 C 25.15 0.05 1 - 788 106 LEU CD2 C 22.38 0.05 1 - 789 106 LEU CG C 27.22 0.05 1 - 791 107 CYS H H 8.25 0.02 1 - 792 107 CYS HA H 4.32 0.02 1 - 793 107 CYS HB2 H 3.18 0.02 1 - 794 107 CYS HB3 H 4.02 0.02 1 - 799 108 ASN H H 8.59 0.02 1 - 800 108 ASN HA H 4.43 0.02 1 - 801 108 ASN HB2 H 2.27 0.02 1 - 802 108 ASN HB3 H 2.78 0.02 1 - 803 108 ASN HD21 H 6.79 0.02 2 - 804 108 ASN HD22 H 7.59 0.02 2 - 809 108 ASN ND2 N 111.10 0.05 1 - 810 109 GLN H H 7.49 0.02 1 - 811 109 GLN HA H 3.38 0.02 1 - 812 109 GLN HB2 H 1.57 0.02 1 - 813 109 GLN HB3 H 1.35 0.02 1 - 814 109 GLN HE21 H 6.36 0.02 2 - 815 109 GLN HE22 H 6.75 0.02 2 - 816 109 GLN HG2 H 1.03 0.02 2 - 817 109 GLN HG3 H 0.81 0.02 2 - 821 109 GLN CG C 31.97 0.05 1 - 823 109 GLN NE2 N 108.90 0.05 1 - 824 110 TYR H H 7.83 0.02 1 - 825 110 TYR HA H 4.59 0.02 1 - 826 110 TYR HB2 H 2.51 0.02 1 - 827 110 TYR HB3 H 3.24 0.02 1 - 828 110 TYR HD1 H 6.96 0.02 1 - 829 110 TYR HD2 H 6.96 0.02 1 - 833 111 LEU H H 6.61 0.02 1 - 834 111 LEU HA H 4.17 0.02 1 - 835 111 LEU HB2 H 1.46 0.02 2 - 836 111 LEU HB3 H 1.33 0.02 2 - 837 111 LEU HD1 H 0.70 0.02 2 - 838 111 LEU HD2 H 0.68 0.02 2 - 842 111 LEU CD1 C 22.98 0.05 2 - 843 111 LEU CD2 C 24.70 0.05 2 - 844 111 LEU CG C 27.21 0.05 1 - 846 112 GLN H H 8.78 0.02 1 - 847 112 GLN HA H 4.57 0.02 1 - 848 112 GLN HB2 H 1.92 0.02 1 - 849 112 GLN HB3 H 1.78 0.02 1 - 850 112 GLN HE21 H 6.65 0.02 2 - 851 112 GLN HE22 H 7.37 0.02 2 - 852 112 GLN HG2 H 2.14 0.02 1 - 853 112 GLN HG3 H 2.14 0.02 1 - 857 112 GLN CG C 33.52 0.05 1 - 859 112 GLN NE2 N 111.30 0.05 1 - 860 113 PRO HA H 4.40 0.02 1 - 861 113 PRO HB2 H 1.70 0.02 1 - 862 113 PRO HB3 H 2.13 0.02 1 - 863 113 PRO HD2 H 3.39 0.02 2 - 864 113 PRO HD3 H 3.29 0.02 2 - 867 113 PRO CD C 50.19 0.05 1 - 868 113 PRO CG C 27.23 0.05 1 - 869 114 THR H H 8.18 0.02 1 - 870 114 THR HA H 4.40 0.02 1 - 871 114 THR HB H 4.00 0.02 1 - 872 114 THR HG2 H 1.12 0.02 1 - 876 114 THR CG2 C 21.56 0.05 1 - 878 115 LEU H H 8.58 0.02 1 - 879 115 LEU HA H 4.30 0.02 1 - 880 115 LEU HB2 H 1.49 0.02 1 - 881 115 LEU HB3 H 1.23 0.02 1 - 882 115 LEU HD1 H 0.74 0.02 1 - 883 115 LEU HD2 H 0.67 0.02 1 - 887 115 LEU CD1 C 25.95 0.05 1 - 888 115 LEU CD2 C 24.23 0.05 1 - 889 115 LEU CG C 26.41 0.05 1 - 891 116 PRO HA H 4.63 0.02 1 - 892 116 PRO HB2 H 2.27 0.02 2 - 893 116 PRO HB3 H 1.85 0.02 2 - 894 116 PRO HD2 H 3.76 0.02 2 - 895 116 PRO HD3 H 3.30 0.02 2 - 896 116 PRO HG2 H 2.03 0.02 2 - 897 116 PRO HG3 H 1.95 0.02 2 - 900 116 PRO CD C 50.20 0.05 1 - 901 116 PRO CG C 27.22 0.05 1 - 902 117 PRO HA H 4.35 0.02 1 - 903 117 PRO HB2 H 1.77 0.02 1 - 904 117 PRO HB3 H 2.21 0.02 1 - 907 117 PRO CD C 50.20 0.05 1 - 908 117 PRO CG C 27.30 0.05 1 - 909 118 VAL H H 8.19 0.02 1 - 910 118 VAL HA H 3.90 0.02 1 - 911 118 VAL HB H 1.90 0.02 1 - 912 118 VAL HG1 H 0.80 0.02 2 - 913 118 VAL HG2 H 0.85 0.02 2 - 917 118 VAL CG2 C 20.75 0.05 2 - 919 119 VAL H H 8.18 0.02 1 - 920 119 VAL HA H 4.04 0.02 1 - 921 119 VAL HB H 1.91 0.02 1 - 922 119 VAL HG1 H 0.77 0.02 2 - 923 119 VAL HG2 H 0.81 0.02 2 - 927 119 VAL CG1 C 21.02 0.05 2 - 929 120 ILE H H 8.22 0.02 1 - 930 120 ILE HA H 4.11 0.02 1 - 931 120 ILE HB H 1.76 0.02 1 - 932 120 ILE HD1 H 0.76 0.02 1 - 936 120 ILE CD1 C 12.49 0.05 1 - 937 120 ILE CG1 C 27.03 0.05 1 - 938 120 ILE CG2 C 17.36 0.05 1 - 940 121 GLY H H 8.19 0.02 1 - 941 121 GLY HA2 H 4.05 0.02 2 - 942 121 GLY HA3 H 3.94 0.02 2 - 946 122 PRO HA H 4.27 0.02 1 - 947 122 PRO HB2 H 1.63 0.02 1 - 948 122 PRO HB3 H 2.09 0.02 1 - 949 122 PRO HD3 H 3.47 0.02 2 - 952 122 PRO CD C 49.60 0.05 1 - 953 122 PRO CG C 26.94 0.05 1 - 954 123 PHE H H 8.14 0.02 1 - 955 123 PHE HA H 4.51 0.02 1 - 956 123 PHE HB2 H 2.89 0.02 1 - 957 123 PHE HB3 H 2.89 0.02 1 - 962 124 PHE H H 8.00 0.02 1 - 963 124 PHE HA H 4.49 0.02 1 - 964 124 PHE HB2 H 2.97 0.02 1 - 965 124 PHE HB3 H 2.97 0.02 1 - 970 125 ASP H H 8.10 0.02 1 - 971 125 ASP HA H 4.40 0.02 1 - 972 125 ASP HB2 H 2.55 0.02 2 - 973 125 ASP HB3 H 2.63 0.02 2 - 978 126 GLY H H 8.01 0.02 1 - 979 126 GLY HA3 H 3.86 0.02 2 - 983 127 SER H H 8.11 0.02 1 - 984 127 SER HA H 4.32 0.02 1 - 985 127 SER HB2 H 3.76 0.02 1 - 986 127 SER HB3 H 3.76 0.02 1 - 991 128 ILE H H 7.96 0.02 1 - 992 128 ILE HA H 4.11 0.02 1 - 993 128 ILE HB H 1.79 0.02 1 - 994 128 ILE HD1 H 0.77 0.02 1 - 995 128 ILE HG12 H 1.39 0.02 2 - 996 128 ILE HG13 H 1.09 0.02 2 - 997 128 ILE HG2 H 0.82 0.02 1 - 1001 128 ILE CD1 C 12.82 0.05 1 - 1002 128 ILE CG1 C 27.09 0.05 1 - 1003 128 ILE CG2 C 17.38 0.05 1 - 1005 129 ARG H H 7.85 0.02 1 - 1006 129 ARG HA H 4.12 0.02 1 - 1007 129 ARG HB2 H 1.73 0.02 2 - 1008 129 ARG HB3 H 1.60 0.02 2 - 1009 129 ARG HD2 H 3.05 0.02 1 - 1010 129 ARG HD3 H 3.05 0.02 1 - 1011 129 ARG HE H 7.07 0.02 1 - 1012 129 ARG HG2 H 1.46 0.02 1 - 1013 129 ARG HG3 H 1.46 0.02 1 - 1017 129 ARG CD C 43.34 0.05 1 - 1018 129 ARG CG C 27.01 0.05 1 - 1020 129 ARG NE N 114.78 0.05 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr16006.str.corr b/train_model/shifts/bmr16006.str.corr deleted file mode 100644 index b04ed0c..0000000 --- a/train_model/shifts/bmr16006.str.corr +++ /dev/null @@ -1,1791 +0,0 @@ -data_16006 - -#Corrected using PDB structure: 1O5UA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 5 I HA 4.45 5.15 -# 18 V HA 1.10 2.00 -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 9 T CB 60.36 70.74 -# -#After reference correction, the following residues still -#have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 9 T C 179.85 173.76 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.00 0.02 -0.07 0.03 0.10 0.15 -# -#bmr16006.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr16006.str file): -#HA CA CB CO N HN -#N/A -0.02 -0.02 +0.03 +0.10 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.04 +/-0.15 +/-0.15 +/-0.18 +/-0.38 +/-0.07 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.925 0.963 0.989 0.703 0.863 0.810 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.171 0.695 0.695 0.795 1.716 0.295 -# - - - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -NMR structure of the protein TM1112 -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Mohanty Biswaranjan . . - 2 Pedrini Bill . . - 3 Serrano Pedro . . - 4 Geralt Michel . . - 5 Horst Reto . . - 6 Wilson Ian . . - 7 Wuthrich Kurt . . - - stop_ - - _BMRB_accession_number 16006 - _BMRB_flat_file_name bmr16006.str - _Entry_type new - _Submission_date 2008-10-27 - _Accession_date 2008-10-27 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details . - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 676 - '13C chemical shifts' 414 - '15N chemical shifts' 91 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2009-04-14 original author . - - stop_ - -save_ - - -save_NMR_structure_of_the_protein_TM1112 - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title 'NMR structure of the protein TM1112' - _Citation_status 'to be published' - _Citation_type 'BMRB only' - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Mohanty Biswaranjan . . - 2 Pedrini Bill . . - 3 Serrano Pedro . . - 4 Geralt Michel . . - 5 Horst Reto . . - 6 Wilson Ian . . - 7 Wuthrich Kurt . . - - stop_ - - _Journal_abbreviation 'Not known' - _Journal_volume . - _Journal_issue . - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first . - _Page_last . - _Year . - _Details . - -save_ - - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name TM1112 - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - TM1112 $TM1112 - - stop_ - - _System_molecular_weight 10757.4 - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state . - _Database_query_date . - _Details . - -save_ - - -save_TM1112 - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common TM1112 - _Molecular_mass 10757.4 - _Mol_thiol_state 'not present' - _Details . - _Residue_count 89 - _Mol_residue_sequence -; -MEVKIEKPTPEKLKELSVEK -WPIWEKEVSEFDWYYDTNET -CYILEGKVEVTTEDGKKYVI -EKGDLVTFPKGLRCRWKVLE -PVRKHYNLF -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 GLU 3 VAL 4 LYS 5 ILE - 6 GLU 7 LYS 8 PRO 9 THR 10 PRO - 11 GLU 12 LYS 13 LEU 14 LYS 15 GLU - 16 LEU 17 SER 18 VAL 19 GLU 20 LYS - 21 TRP 22 PRO 23 ILE 24 TRP 25 GLU - 26 LYS 27 GLU 28 VAL 29 SER 30 GLU - 31 PHE 32 ASP 33 TRP 34 TYR 35 TYR - 36 ASP 37 THR 38 ASN 39 GLU 40 THR - 41 CYS 42 TYR 43 ILE 44 LEU 45 GLU - 46 GLY 47 LYS 48 VAL 49 GLU 50 VAL - 51 THR 52 THR 53 GLU 54 ASP 55 GLY - 56 LYS 57 LYS 58 TYR 59 VAL 60 ILE - 61 GLU 62 LYS 63 GLY 64 ASP 65 LEU - 66 VAL 67 THR 68 PHE 69 PRO 70 LYS - 71 GLY 72 LEU 73 ARG 74 CYS 75 ARG - 76 TRP 77 LYS 78 VAL 79 LEU 80 GLU - 81 PRO 82 VAL 83 ARG 84 LYS 85 HIS - 86 TYR 87 ASN 88 LEU 89 PHE - - stop_ - - _Sequence_homology_query_date . - _Sequence_homology_query_revised_last_date . - -save_ - - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $TM1112 'Thermotoga maritima' 2336 Bacteria Thermotogae Thermotoga maritima - - stop_ - -save_ - - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $TM1112 'recombinant technology' 'E. Coli' Escherichia coli 'Rosseta DE3' pET25b - - stop_ - -save_ - - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $TM1112 1.3 mM '[U-98% 13C; U-98% 15N]' - D10-DTT 4.5 mM 'natural abundance' - DTT 0.5 mM 'natural abundance' - 'potassium phosphate' 25 mM 'natural abundance' - 'sodium chloride' 50 mM 'natural abundance' - 'sodium azide' 0.03 % 'natural abundance' - D2O 10 % 'natural abundance' - H2O 90 % 'natural abundance' - - stop_ - -save_ - - -save_CYANA - _Saveframe_category software - - _Name CYANA - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Guntert, Mumenthaler and Wuthrich' . . - - stop_ - - loop_ - _Task - - refinement - 'data analysis' - - stop_ - - _Details . - -save_ - - -save_molmol - _Saveframe_category software - - _Name molmol - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Koradi, Billeter and Wuthrich' . . - - stop_ - - loop_ - _Task - - 'data analysis' - - stop_ - - _Details . - -save_ - - -save_OPAL - _Saveframe_category software - - _Name OPAL - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Luginbuhl, Guntert, Billeter and Wuthrich' . . - - stop_ - - loop_ - _Task - - refinement - - stop_ - - _Details . - -save_ - - -save_ASCAN - _Saveframe_category software - - _Name ASCAN - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'ASCAN Fiorito, Herrmann, Damberger and Wuthrich' . . - - stop_ - - loop_ - _Task - - 'data analysis' - - stop_ - - _Details . - -save_ - - -save_CARA - _Saveframe_category software - - _Name CARA - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Keller and Wuthrich' . . - - stop_ - - loop_ - _Task - - 'data analysis' - - stop_ - - _Details . - -save_ - - -save_TOPSPIN - _Saveframe_category software - - _Name TOPSPIN - _Version 1.3 - - loop_ - _Vendor - _Address - _Electronic_address - - 'Bruker Biospin' . . - - stop_ - - loop_ - _Task - - 'data analysis' - collection - - stop_ - - _Details . - -save_ - - -save_MATCH - _Saveframe_category software - - _Name MATCH - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Volk, Herrmann and Wuthrich' . . - - stop_ - - loop_ - _Task - - 'chemical shift assignment' - - stop_ - - _Details . - -save_ - - -save_ATNOS-CANDID - _Saveframe_category software - - _Name ATNOS-CANDID - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Herrmann, Guntert and Wuthrich' . . - - stop_ - - loop_ - _Task - - 'structure solution' - - stop_ - - _Details . - -save_ - - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 800 - _Details . - -save_ - - -save_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 600 - _Details . - -save_ - - -save_2D_[15N,1H]_HSQC_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D [15N,1H] HSQC' - _Sample_label $sample_1 - -save_ - - -save_2D_[13C,1H]_HSQC_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D [13C,1H] HSQC' - _Sample_label $sample_1 - -save_ - - -save_4D-APSY-HACANH_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name 4D-APSY-HACANH - _Sample_label $sample_1 - -save_ - - -save_5D-APSY-HACACONH_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name 5D-APSY-HACACONH - _Sample_label $sample_1 - -save_ - - -save_5D-APSY-CBCACONH_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name 5D-APSY-CBCACONH - _Sample_label $sample_1 - -save_ - - -save_3D_15N_-_resolved_[1H,1H]_NOESY_6 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 15N - resolved [1H,1H] NOESY' - _Sample_label $sample_1 - -save_ - - -save_3D_13C-resolved_[1H,1H]_NOESY,_aromatic_13C_7 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 13C-resolved [1H,1H] NOESY, aromatic 13C' - _Sample_label $sample_1 - -save_ - - -save_3D_13C-resolved_[1H,1H]_NOESY,_aliphatic_13C_8 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 13C-resolved [1H,1H] NOESY, aliphatic 13C' - _Sample_label $sample_1 - -save_ - - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 298 . K - pH 6.8 . pH - pressure 1 . atm - 'ionic strength' 0.2 . M - - stop_ - -save_ - - -save_ref1 - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 - DSS C 13 'methyl protons' ppm 0 . indirect . . . 0.251449530 - DSS N 15 'methyl protons' ppm 0 . indirect . . . 0.101329118 - - stop_ - -save_ - - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Software_label - - $ASCAN - $CARA - $MATCH - - stop_ - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $ref1 - _Mol_system_component_name TM1112 - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 MET HE H 2.07 0.01 1 - 2 1 MET CE C 17.52 0.200 1 - 3 2 GLU HA H 4.52 0.01 1 - 4 2 GLU HB2 H 1.97 0.01 2 - 5 2 GLU HB3 H 1.80 0.01 2 - 6 2 GLU HG2 H 2.13 0.01 2 - 7 2 GLU HG3 H 2.13 0.01 2 - 8 2 GLU C C 174.85 0.080 1 - 9 2 GLU CA C 55.38 0.200 1 - 10 2 GLU CB C 32.46 0.200 1 - 11 2 GLU CG C 36.10 0.200 1 - 12 3 VAL H H 6.92 0.01 1 - 13 3 VAL HA H 3.61 0.01 1 - 14 3 VAL HB H 0.31 0.01 1 - 15 3 VAL HG1 H -0.26 0.01 2 - 16 3 VAL HG2 H 0.42 0.01 2 - 17 3 VAL C C 174.28 0.080 1 - 18 3 VAL CA C 62.21 0.200 1 - 19 3 VAL CB C 32.21 0.200 1 - 20 3 VAL CG1 C 20.89 0.200 2 - 21 3 VAL CG2 C 23.03 0.200 2 - 22 3 VAL N N 122.28 0.200 1 - 23 4 LYS H H 7.61 0.01 1 - 24 4 LYS HA H 4.38 0.01 1 - 25 4 LYS HB2 H 1.56 0.01 2 - 26 4 LYS HB3 H 1.68 0.01 2 - 27 4 LYS HD2 H 1.46 0.01 2 - 28 4 LYS HD3 H 1.46 0.01 2 - 29 4 LYS HE2 H 2.75 0.01 2 - 30 4 LYS HE3 H 2.75 0.01 2 - 31 4 LYS HG2 H 1.32 0.01 2 - 32 4 LYS HG3 H 1.21 0.01 2 - 33 4 LYS C C 174.54 0.080 1 - 34 4 LYS CA C 55.08 0.200 1 - 35 4 LYS CB C 34.53 0.200 1 - 36 4 LYS CD C 29.29 0.200 1 - 37 4 LYS CE C 42.15 0.200 1 - 38 4 LYS CG C 24.90 0.200 1 - 39 4 LYS N N 127.54 0.200 1 - 40 5 ILE H H 8.36 0.01 1 - 41 5 ILE HA H 4.45 0.01 1 - 42 5 ILE HB H 1.52 0.01 1 - 43 5 ILE HD1 H 0.73 0.01 1 - 44 5 ILE HG12 H 0.59 0.01 2 - 45 5 ILE HG13 H 1.21 0.01 2 - 46 5 ILE HG2 H 0.73 0.01 1 - 47 5 ILE C C 175.11 0.080 1 - 48 5 ILE CA C 61.51 0.200 1 - 49 5 ILE CB C 40.90 0.200 1 - 50 5 ILE CD1 C 15.15 0.200 1 - 51 5 ILE CG1 C 28.64 0.200 1 - 52 5 ILE CG2 C 17.97 0.200 1 - 53 5 ILE N N 124.79 0.200 1 - 54 6 GLU H H 9.09 0.01 1 - 55 6 GLU HA H 4.71 0.01 1 - 56 6 GLU HB2 H 1.97 0.01 2 - 57 6 GLU HB3 H 1.97 0.01 2 - 58 6 GLU HG2 H 1.95 0.01 2 - 59 6 GLU HG3 H 2.08 0.01 2 - 60 6 GLU C C 173.85 0.080 1 - 61 6 GLU CA C 54.20 0.200 1 - 62 6 GLU CB C 34.38 0.200 1 - 63 6 GLU CG C 37.09 0.200 1 - 64 6 GLU N N 127.27 0.200 1 - 65 7 LYS H H 8.56 0.01 1 - 66 7 LYS HA H 5.26 0.01 1 - 67 7 LYS HB2 H 1.79 0.01 2 - 68 7 LYS HB3 H 1.79 0.01 2 - 69 7 LYS HD2 H 1.56 0.01 2 - 70 7 LYS HD3 H 1.65 0.01 2 - 71 7 LYS HE2 H 2.85 0.01 2 - 72 7 LYS HE3 H 2.85 0.01 2 - 73 7 LYS HG2 H 1.49 0.01 2 - 74 7 LYS HG3 H 1.37 0.01 2 - 75 7 LYS C C 176.83 0.080 1 - 76 7 LYS CA C 52.44 0.200 1 - 77 7 LYS CB C 31.86 0.200 1 - 78 7 LYS CD C 29.11 0.200 1 - 79 7 LYS CE C 42.41 0.200 1 - 80 7 LYS CG C 24.71 0.200 1 - 81 7 LYS N N 122.00 0.200 1 - 82 8 PRO HB2 H 1.97 0.01 2 - 83 8 PRO HB3 H 1.86 0.01 2 - 84 8 PRO HD2 H 4.41 0.01 2 - 85 8 PRO HD3 H 3.84 0.01 2 - 86 8 PRO HG2 H 1.97 0.01 2 - 87 8 PRO HG3 H 1.86 0.01 2 - 88 8 PRO CB C 32.43 0.200 1 - 89 8 PRO CD C 51.22 0.200 1 - 90 8 PRO CG C 27.88 0.200 1 - 91 9 THR H H 7.77 0.01 1 - 92 9 THR HA H 4.59 0.01 1 - 93 9 THR HB H 3.83 0.01 1 - 94 9 THR HG2 H 1.36 0.01 1 - 95 9 THR C C 179.85 0.080 1 - 96 9 THR CA C 59.53 0.200 1 - 97 9 THR CB C 60.40 0.200 1 - 98 9 THR CG2 C 22.46 0.200 1 - 99 9 THR N N 111.52 0.200 1 - 100 10 PRO HA H 4.04 0.01 1 - 101 10 PRO HB2 H 2.28 0.01 2 - 102 10 PRO HB3 H 1.80 0.01 2 - 103 10 PRO HD2 H 3.84 0.01 2 - 104 10 PRO HD3 H 3.84 0.01 2 - 105 10 PRO HG2 H 1.97 0.01 2 - 106 10 PRO HG3 H 2.15 0.01 2 - 107 10 PRO CA C 65.10 0.200 1 - 108 10 PRO CB C 32.01 0.200 1 - 109 10 PRO CD C 50.54 0.200 1 - 110 10 PRO CG C 28.13 0.200 1 - 111 11 GLU H H 8.59 0.01 1 - 112 11 GLU HA H 3.83 0.01 1 - 113 11 GLU HB2 H 1.97 0.01 2 - 114 11 GLU HB3 H 1.84 0.01 2 - 115 11 GLU HG2 H 2.15 0.01 2 - 116 11 GLU HG3 H 2.37 0.01 2 - 117 11 GLU C C 178.75 0.080 1 - 118 11 GLU CA C 60.43 0.200 1 - 119 11 GLU CB C 28.69 0.200 1 - 120 11 GLU CG C 37.30 0.200 1 - 121 11 GLU N N 117.09 0.200 1 - 122 12 LYS H H 7.75 0.01 1 - 123 12 LYS HA H 4.03 0.01 1 - 124 12 LYS HB2 H 1.86 0.01 2 - 125 12 LYS HB3 H 1.79 0.01 2 - 126 12 LYS HD2 H 1.54 0.01 2 - 127 12 LYS HD3 H 1.54 0.01 2 - 128 12 LYS HE2 H 2.76 0.01 2 - 129 12 LYS HE3 H 2.76 0.01 2 - 130 12 LYS HG2 H 1.32 0.01 2 - 131 12 LYS HG3 H 1.20 0.01 2 - 132 12 LYS C C 178.32 0.080 1 - 133 12 LYS CA C 58.13 0.200 1 - 134 12 LYS CB C 31.71 0.200 1 - 135 12 LYS CD C 29.35 0.200 1 - 136 12 LYS CE C 42.02 0.200 1 - 137 12 LYS CG C 24.74 0.200 1 - 138 12 LYS N N 123.37 0.200 1 - 139 13 LEU H H 7.59 0.01 1 - 140 13 LEU HA H 3.52 0.01 1 - 141 13 LEU HB2 H 1.61 0.01 2 - 142 13 LEU HB3 H 0.97 0.01 2 - 143 13 LEU HD1 H 0.35 0.01 2 - 144 13 LEU HD2 H -0.01 0.01 2 - 145 13 LEU HG H 1.32 0.01 1 - 146 13 LEU C C 180.05 0.080 1 - 147 13 LEU CA C 57.74 0.200 1 - 148 13 LEU CB C 41.33 0.200 1 - 149 13 LEU CD1 C 25.41 0.200 2 - 150 13 LEU CD2 C 22.37 0.200 2 - 151 13 LEU CG C 26.50 0.200 1 - 152 13 LEU N N 116.96 0.200 1 - 153 14 LYS H H 7.53 0.01 1 - 154 14 LYS HA H 3.94 0.01 1 - 155 14 LYS HB2 H 1.77 0.01 2 - 156 14 LYS HB3 H 1.79 0.01 2 - 157 14 LYS HD2 H 1.63 0.01 2 - 158 14 LYS HD3 H 1.55 0.01 2 - 159 14 LYS HE2 H 2.85 0.01 2 - 160 14 LYS HE3 H 2.85 0.01 2 - 161 14 LYS HG2 H 1.37 0.01 2 - 162 14 LYS HG3 H 1.29 0.01 2 - 163 14 LYS C C 179.64 0.080 1 - 164 14 LYS CA C 58.83 0.200 1 - 165 14 LYS CB C 32.24 0.200 1 - 166 14 LYS CD C 29.21 0.200 1 - 167 14 LYS CE C 42.16 0.200 1 - 168 14 LYS CG C 24.94 0.200 1 - 169 14 LYS N N 119.00 0.200 1 - 170 15 GLU H H 7.94 0.01 1 - 171 15 GLU HA H 3.87 0.01 1 - 172 15 GLU HB2 H 2.09 0.01 2 - 173 15 GLU HB3 H 2.04 0.01 2 - 174 15 GLU HG2 H 2.27 0.01 2 - 175 15 GLU HG3 H 2.10 0.01 2 - 176 15 GLU C C 178.73 0.080 1 - 177 15 GLU CA C 59.06 0.200 1 - 178 15 GLU CB C 29.80 0.200 1 - 179 15 GLU CG C 36.19 0.200 1 - 180 15 GLU N N 121.93 0.200 1 - 181 16 LEU H H 7.67 0.01 1 - 182 16 LEU HA H 4.06 0.01 1 - 183 16 LEU HB2 H 1.42 0.01 2 - 184 16 LEU HB3 H 1.36 0.01 2 - 185 16 LEU HD1 H 0.64 0.01 2 - 186 16 LEU HD2 H 0.80 0.01 2 - 187 16 LEU C C 176.40 0.080 1 - 188 16 LEU CA C 55.38 0.200 1 - 189 16 LEU CB C 44.04 0.200 1 - 190 16 LEU CD1 C 26.29 0.200 2 - 191 16 LEU CD2 C 22.61 0.200 2 - 192 16 LEU N N 117.15 0.200 1 - 193 17 SER H H 7.50 0.01 1 - 194 17 SER HA H 3.86 0.01 1 - 195 17 SER HB2 H 3.86 0.01 2 - 196 17 SER HB3 H 3.94 0.01 2 - 197 17 SER C C 174.69 0.080 1 - 198 17 SER CA C 58.36 0.200 1 - 199 17 SER CB C 61.55 0.200 1 - 200 17 SER N N 110.74 0.200 1 - 201 18 VAL H H 6.47 0.01 1 - 202 18 VAL HA H 1.10 0.01 1 - 203 18 VAL HB H 0.87 0.01 1 - 204 18 VAL HG1 H -0.13 0.01 2 - 205 18 VAL HG2 H -0.13 0.01 2 - 206 18 VAL C C 175.83 0.080 1 - 207 18 VAL CA C 63.28 0.200 1 - 208 18 VAL CB C 31.20 0.200 1 - 209 18 VAL CG2 C 21.34 0.200 2 - 210 18 VAL N N 114.34 0.200 1 - 211 19 GLU H H 8.23 0.01 1 - 212 19 GLU HA H 3.31 0.01 1 - 213 19 GLU HB2 H 1.77 0.01 2 - 214 19 GLU HB3 H 1.77 0.01 2 - 215 19 GLU HG2 H 1.94 0.01 2 - 216 19 GLU HG3 H 2.01 0.01 2 - 217 19 GLU C C 177.21 0.080 1 - 218 19 GLU CA C 57.53 0.200 1 - 219 19 GLU CB C 28.34 0.200 1 - 220 19 GLU CG C 36.24 0.200 1 - 221 19 GLU N N 114.82 0.200 1 - 222 20 LYS H H 7.45 0.01 1 - 223 20 LYS HA H 4.32 0.01 1 - 224 20 LYS HB2 H 2.03 0.01 2 - 225 20 LYS HB3 H 1.86 0.01 2 - 226 20 LYS HD2 H 1.63 0.01 2 - 227 20 LYS HD3 H 1.63 0.01 2 - 228 20 LYS HE2 H 2.93 0.01 2 - 229 20 LYS HE3 H 2.93 0.01 2 - 230 20 LYS HG2 H 1.37 0.01 2 - 231 20 LYS HG3 H 1.32 0.01 2 - 232 20 LYS C C 177.43 0.080 1 - 233 20 LYS CA C 55.68 0.200 1 - 234 20 LYS CB C 32.75 0.200 1 - 235 20 LYS CD C 29.08 0.200 1 - 236 20 LYS CE C 42.40 0.200 1 - 237 20 LYS CG C 25.60 0.200 1 - 238 20 LYS N N 117.56 0.200 1 - 239 21 TRP H H 7.99 0.01 1 - 240 21 TRP HA H 4.97 0.01 1 - 241 21 TRP HB2 H 3.45 0.01 2 - 242 21 TRP HB3 H 3.61 0.01 2 - 243 21 TRP HD1 H 6.80 0.01 1 - 244 21 TRP HE1 H 9.32 0.01 1 - 245 21 TRP HH2 H 6.84 0.01 1 - 246 21 TRP HZ2 H 7.30 0.01 1 - 247 21 TRP HZ3 H 6.56 0.01 1 - 248 21 TRP CA C 53.89 0.200 1 - 249 21 TRP CB C 28.60 0.200 1 - 250 21 TRP CD1 C 125.03 0.200 1 - 251 21 TRP CH2 C 123.43 0.200 1 - 252 21 TRP CZ2 C 115.28 0.200 1 - 253 21 TRP CZ3 C 121.09 0.200 1 - 254 21 TRP N N 124.31 0.200 1 - 255 21 TRP NE1 N 126.79 0.200 1 - 256 22 PRO HA H 4.55 0.01 1 - 257 22 PRO HB2 H 2.30 0.01 2 - 258 22 PRO HB3 H 1.81 0.01 2 - 259 22 PRO HD2 H 4.02 0.01 2 - 260 22 PRO HD3 H 3.65 0.01 2 - 261 22 PRO HG2 H 1.19 0.01 2 - 262 22 PRO HG3 H 1.69 0.01 2 - 263 22 PRO C C 174.04 0.080 1 - 264 22 PRO CA C 62.99 0.200 1 - 265 22 PRO CB C 32.37 0.200 1 - 266 22 PRO CD C 50.62 0.200 1 - 267 22 PRO CG C 27.15 0.200 1 - 268 23 ILE H H 8.18 0.01 1 - 269 23 ILE HA H 5.44 0.01 1 - 270 23 ILE HB H 1.58 0.01 1 - 271 23 ILE HD1 H 0.55 0.01 1 - 272 23 ILE HG12 H 1.54 0.01 2 - 273 23 ILE HG13 H 0.45 0.01 2 - 274 23 ILE HG2 H 0.69 0.01 1 - 275 23 ILE C C 176.42 0.080 1 - 276 23 ILE CA C 59.17 0.200 1 - 277 23 ILE CB C 41.10 0.200 1 - 278 23 ILE CD1 C 13.17 0.200 1 - 279 23 ILE CG1 C 28.45 0.200 1 - 280 23 ILE CG2 C 17.79 0.200 1 - 281 23 ILE N N 118.03 0.200 1 - 282 24 TRP H H 9.19 0.01 1 - 283 24 TRP HA H 4.91 0.01 1 - 284 24 TRP HB2 H 3.10 0.01 2 - 285 24 TRP HB3 H 2.64 0.01 2 - 286 24 TRP HD1 H 7.17 0.01 1 - 287 24 TRP HE1 H 9.84 0.01 1 - 288 24 TRP HE3 H 6.98 0.01 1 - 289 24 TRP HH2 H 6.34 0.01 1 - 290 24 TRP HZ2 H 6.61 0.01 1 - 291 24 TRP C C 173.91 0.080 1 - 292 24 TRP CA C 56.58 0.200 1 - 293 24 TRP CB C 34.53 0.200 1 - 294 24 TRP CD1 C 129.08 0.200 1 - 295 24 TRP CE3 C 119.04 0.200 1 - 296 24 TRP CH2 C 123.16 0.200 1 - 297 24 TRP CZ2 C 114.41 0.200 1 - 298 24 TRP N N 129.95 0.200 1 - 299 24 TRP NE1 N 130.64 0.200 1 - 300 25 GLU H H 7.87 0.01 1 - 301 25 GLU HA H 5.19 0.01 1 - 302 25 GLU HB2 H 1.71 0.01 2 - 303 25 GLU HB3 H 1.76 0.01 2 - 304 25 GLU HG2 H 1.99 0.01 2 - 305 25 GLU HG3 H 1.92 0.01 2 - 306 25 GLU C C 173.50 0.080 1 - 307 25 GLU CA C 53.80 0.200 1 - 308 25 GLU CB C 33.99 0.200 1 - 309 25 GLU CG C 36.52 0.200 1 - 310 25 GLU N N 126.01 0.200 1 - 311 26 LYS H H 8.06 0.01 1 - 312 26 LYS HA H 3.77 0.01 1 - 313 26 LYS HB2 H 0.10 0.01 2 - 314 26 LYS HB3 H 1.18 0.01 2 - 315 26 LYS HD2 H 1.67 0.01 2 - 316 26 LYS HD3 H 1.12 0.01 2 - 317 26 LYS HE2 H 2.45 0.01 2 - 318 26 LYS HE3 H 2.27 0.01 2 - 319 26 LYS HG2 H 1.48 0.01 2 - 320 26 LYS HG3 H 0.99 0.01 2 - 321 26 LYS C C 173.10 0.080 1 - 322 26 LYS CA C 54.74 0.200 1 - 323 26 LYS CB C 37.25 0.200 1 - 324 26 LYS CD C 24.05 0.200 1 - 325 26 LYS CE C 42.37 0.200 1 - 326 26 LYS CG C 27.94 0.200 1 - 327 26 LYS N N 120.83 0.200 1 - 328 27 GLU H H 8.67 0.01 1 - 329 27 GLU HA H 4.14 0.01 1 - 330 27 GLU HB2 H 2.04 0.01 2 - 331 27 GLU HB3 H 2.08 0.01 2 - 332 27 GLU HG2 H 2.32 0.01 2 - 333 27 GLU HG3 H 2.10 0.01 2 - 334 27 GLU C C 175.18 0.080 1 - 335 27 GLU CA C 55.33 0.200 1 - 336 27 GLU CB C 29.83 0.200 1 - 337 27 GLU CG C 35.28 0.200 1 - 338 27 GLU N N 125.36 0.200 1 - 339 28 VAL H H 8.00 0.01 1 - 340 28 VAL HA H 3.57 0.01 1 - 341 28 VAL HB H 1.86 0.01 1 - 342 28 VAL HG1 H 0.83 0.01 2 - 343 28 VAL HG2 H 1.01 0.01 2 - 344 28 VAL C C 176.73 0.080 1 - 345 28 VAL CA C 65.93 0.200 1 - 346 28 VAL CB C 31.54 0.200 1 - 347 28 VAL CG1 C 22.13 0.200 2 - 348 28 VAL CG2 C 20.43 0.200 2 - 349 28 VAL N N 120.17 0.200 1 - 350 29 SER H H 7.78 0.01 1 - 351 29 SER HA H 4.63 0.01 1 - 352 29 SER HB2 H 4.42 0.01 2 - 353 29 SER HB3 H 3.79 0.01 2 - 354 29 SER C C 172.33 0.080 1 - 355 29 SER CA C 58.61 0.200 1 - 356 29 SER CB C 63.92 0.200 1 - 357 29 SER N N 118.91 0.200 1 - 358 30 GLU H H 8.53 0.01 1 - 359 30 GLU HA H 5.64 0.01 1 - 360 30 GLU HB2 H 1.98 0.01 2 - 361 30 GLU HB3 H 1.95 0.01 2 - 362 30 GLU HG2 H 2.11 0.01 2 - 363 30 GLU HG3 H 2.11 0.01 2 - 364 30 GLU C C 175.64 0.080 1 - 365 30 GLU CA C 55.34 0.200 1 - 366 30 GLU CB C 33.63 0.200 1 - 367 30 GLU CG C 36.59 0.200 1 - 368 30 GLU N N 118.10 0.200 1 - 369 31 PHE H H 8.64 0.01 1 - 370 31 PHE HA H 4.97 0.01 1 - 371 31 PHE HB2 H 3.39 0.01 2 - 372 31 PHE HB3 H 3.17 0.01 2 - 373 31 PHE HD1 H 7.04 0.01 3 - 374 31 PHE HD2 H 7.04 0.01 3 - 375 31 PHE HE1 H 6.75 0.01 3 - 376 31 PHE HE2 H 6.75 0.01 3 - 377 31 PHE HZ H 6.60 0.01 1 - 378 31 PHE C C 172.70 0.080 1 - 379 31 PHE CA C 56.28 0.200 1 - 380 31 PHE CB C 39.60 0.200 1 - 381 31 PHE CD1 C 133.10 0.200 3 - 382 31 PHE CE1 C 130.71 0.200 3 - 383 31 PHE CZ C 128.86 0.200 1 - 384 31 PHE N N 119.75 0.200 1 - 385 32 ASP H H 8.74 0.01 1 - 386 32 ASP HA H 5.34 0.01 1 - 387 32 ASP HB2 H 2.73 0.01 2 - 388 32 ASP HB3 H 2.53 0.01 2 - 389 32 ASP C C 175.59 0.080 1 - 390 32 ASP CA C 54.50 0.200 1 - 391 32 ASP CB C 43.19 0.200 1 - 392 32 ASP N N 121.21 0.200 1 - 393 33 TRP H H 9.29 0.01 1 - 394 33 TRP HA H 4.46 0.01 1 - 395 33 TRP HB2 H 2.59 0.01 2 - 396 33 TRP HB3 H 2.54 0.01 2 - 397 33 TRP HE1 H 9.31 0.01 1 - 398 33 TRP HE3 H 7.39 0.01 1 - 399 33 TRP HH2 H 6.55 0.01 1 - 400 33 TRP HZ2 H 6.96 0.01 1 - 401 33 TRP HZ3 H 6.61 0.01 1 - 402 33 TRP C C 173.03 0.080 1 - 403 33 TRP CA C 57.46 0.200 1 - 404 33 TRP CB C 34.17 0.200 1 - 405 33 TRP CE3 C 120.30 0.200 1 - 406 33 TRP CH2 C 123.31 0.200 1 - 407 33 TRP CZ2 C 114.31 0.200 1 - 408 33 TRP CZ3 C 120.67 0.200 1 - 409 33 TRP N N 122.37 0.200 1 - 410 33 TRP NE1 N 129.82 0.200 1 - 411 34 TYR H H 6.86 0.01 1 - 412 34 TYR HA H 5.13 0.01 1 - 413 34 TYR HB2 H 2.71 0.01 2 - 414 34 TYR HB3 H 2.38 0.01 2 - 415 34 TYR HD1 H 6.72 0.01 3 - 416 34 TYR HD2 H 6.72 0.01 3 - 417 34 TYR HE1 H 6.56 0.01 3 - 418 34 TYR HE2 H 6.56 0.01 3 - 419 34 TYR C C 173.67 0.080 1 - 420 34 TYR CA C 55.21 0.200 1 - 421 34 TYR CB C 40.41 0.200 1 - 422 34 TYR CD1 C 132.69 0.200 3 - 423 34 TYR CE1 C 117.65 0.200 3 - 424 34 TYR N N 126.71 0.200 1 - 425 35 TYR H H 7.94 0.01 1 - 426 35 TYR HA H 3.99 0.01 1 - 427 35 TYR HB2 H 3.40 0.01 2 - 428 35 TYR HB3 H 2.65 0.01 2 - 429 35 TYR HD1 H 7.03 0.01 3 - 430 35 TYR HD2 H 7.03 0.01 3 - 431 35 TYR HE1 H 6.38 0.01 3 - 432 35 TYR HE2 H 6.38 0.01 3 - 433 35 TYR C C 174.40 0.080 1 - 434 35 TYR CA C 59.56 0.200 1 - 435 35 TYR CB C 36.25 0.200 1 - 436 35 TYR CD1 C 132.64 0.200 3 - 437 35 TYR CE1 C 118.72 0.200 3 - 438 35 TYR N N 127.17 0.200 1 - 439 36 ASP H H 8.09 0.01 1 - 440 36 ASP HA H 4.18 0.01 1 - 441 36 ASP HB2 H 2.59 0.01 2 - 442 36 ASP HB3 H 2.46 0.01 2 - 443 36 ASP C C 175.49 0.080 1 - 444 36 ASP CA C 55.01 0.200 1 - 445 36 ASP CB C 40.90 0.200 1 - 446 36 ASP N N 125.76 0.200 1 - 447 37 THR H H 7.73 0.01 1 - 448 37 THR HA H 4.37 0.01 1 - 449 37 THR HB H 4.47 0.01 1 - 450 37 THR HG2 H 1.01 0.01 1 - 451 37 THR C C 173.82 0.080 1 - 452 37 THR CA C 59.80 0.200 1 - 453 37 THR CB C 71.28 0.200 1 - 454 37 THR CG2 C 20.26 0.200 1 - 455 37 THR N N 109.33 0.200 1 - 456 38 ASN H H 7.82 0.01 1 - 457 38 ASN HA H 4.73 0.01 1 - 458 38 ASN HB2 H 1.54 0.01 2 - 459 38 ASN HB3 H 0.70 0.01 2 - 460 38 ASN HD21 H 7.10 0.01 2 - 461 38 ASN HD22 H 6.92 0.01 2 - 462 38 ASN C C 176.61 0.080 1 - 463 38 ASN CA C 53.34 0.200 1 - 464 38 ASN CB C 39.29 0.200 1 - 465 38 ASN N N 113.95 0.200 1 - 466 38 ASN ND2 N 119.58 0.200 1 - 467 39 GLU H H 8.71 0.01 1 - 468 39 GLU HA H 5.26 0.01 1 - 469 39 GLU HB2 H 1.99 0.01 2 - 470 39 GLU HB3 H 1.84 0.01 2 - 471 39 GLU HG2 H 2.16 0.01 2 - 472 39 GLU HG3 H 1.86 0.01 2 - 473 39 GLU CA C 55.82 0.200 1 - 474 39 GLU C C 175.50 0.080 1 - 475 39 GLU CB C 34.30 0.200 1 - 476 39 GLU CG C 36.95 0.200 1 - 477 39 GLU N N 123.13 0.200 1 - 478 40 THR H H 9.01 0.01 1 - 479 40 THR HA H 5.96 0.01 1 - 480 40 THR HB H 3.78 0.01 1 - 481 40 THR HG2 H 1.38 0.01 1 - 482 40 THR C C 173.38 0.080 1 - 483 40 THR CA C 61.48 0.200 1 - 484 40 THR CB C 70.64 0.200 1 - 485 40 THR CG2 C 23.14 0.200 1 - 486 40 THR N N 124.81 0.200 1 - 487 41 CYS H H 10.26 0.01 1 - 488 41 CYS HA H 6.24 0.01 1 - 489 41 CYS HB2 H 3.73 0.01 2 - 490 41 CYS HB3 H 3.07 0.01 2 - 491 41 CYS C C 171.83 0.080 1 - 492 41 CYS CA C 54.61 0.200 1 - 493 41 CYS CB C 32.93 0.200 1 - 494 41 CYS N N 121.93 0.200 1 - 495 42 TYR H H 9.52 0.01 1 - 496 42 TYR HA H 5.81 0.01 1 - 497 42 TYR HB2 H 2.82 0.01 2 - 498 42 TYR HB3 H 2.65 0.01 2 - 499 42 TYR HD1 H 6.76 0.01 3 - 500 42 TYR HD2 H 6.76 0.01 3 - 501 42 TYR C C 175.05 0.080 1 - 502 42 TYR CA C 55.41 0.200 1 - 503 42 TYR CB C 42.67 0.200 1 - 504 42 TYR CD1 C 132.30 0.200 3 - 505 42 TYR N N 122.33 0.200 1 - 506 43 ILE H H 8.26 0.01 1 - 507 43 ILE HA H 3.95 0.01 1 - 508 43 ILE HB H 2.15 0.01 1 - 509 43 ILE HD1 H 0.60 0.01 1 - 510 43 ILE HG12 H 1.59 0.01 2 - 511 43 ILE HG13 H 1.09 0.01 2 - 512 43 ILE HG2 H 0.47 0.01 1 - 513 43 ILE C C 174.81 0.080 1 - 514 43 ILE CA C 59.41 0.200 1 - 515 43 ILE CB C 34.71 0.200 1 - 516 43 ILE CD1 C 9.22 0.200 1 - 517 43 ILE CG1 C 25.95 0.200 1 - 518 43 ILE CG2 C 18.15 0.200 1 - 519 43 ILE N N 127.15 0.200 1 - 520 44 LEU H H 8.55 0.01 1 - 521 44 LEU HA H 4.02 0.01 1 - 522 44 LEU HB2 H 1.57 0.01 2 - 523 44 LEU HB3 H 1.57 0.01 2 - 524 44 LEU HD1 H 0.69 0.01 2 - 525 44 LEU HD2 H 1.11 0.01 2 - 526 44 LEU HG H 1.67 0.01 1 - 527 44 LEU C C 177.19 0.080 1 - 528 44 LEU CA C 56.85 0.200 1 - 529 44 LEU CB C 44.34 0.200 1 - 530 44 LEU CD1 C 25.75 0.200 2 - 531 44 LEU CD2 C 23.81 0.200 2 - 532 44 LEU CG C 27.37 0.200 1 - 533 44 LEU N N 130.97 0.200 1 - 534 45 GLU H H 7.71 0.01 1 - 535 45 GLU HA H 4.33 0.01 1 - 536 45 GLU HB2 H 2.04 0.01 2 - 537 45 GLU HB3 H 1.83 0.01 2 - 538 45 GLU HG2 H 2.17 0.01 2 - 539 45 GLU HG3 H 2.17 0.01 2 - 540 45 GLU C C 173.99 0.080 1 - 541 45 GLU CA C 55.22 0.200 1 - 542 45 GLU CB C 34.31 0.200 1 - 543 45 GLU CG C 35.87 0.200 1 - 544 45 GLU N N 113.32 0.200 1 - 545 46 GLY H H 8.57 0.01 1 - 546 46 GLY HA2 H 4.46 0.01 2 - 547 46 GLY HA3 H 3.37 0.01 2 - 548 46 GLY C C 172.21 0.080 1 - 549 46 GLY CA C 45.31 0.200 1 - 550 46 GLY N N 108.89 0.200 1 - 551 47 LYS H H 7.24 0.01 1 - 552 47 LYS HA H 5.02 0.01 1 - 553 47 LYS HB2 H 1.70 0.01 2 - 554 47 LYS HB3 H 1.45 0.01 2 - 555 47 LYS HD2 H 1.54 0.01 2 - 556 47 LYS HD3 H 1.54 0.01 2 - 557 47 LYS HE2 H 2.76 0.01 2 - 558 47 LYS HE3 H 2.76 0.01 2 - 559 47 LYS HG2 H 1.15 0.01 2 - 560 47 LYS HG3 H 1.32 0.01 2 - 561 47 LYS C C 174.89 0.080 1 - 562 47 LYS CA C 56.48 0.200 1 - 563 47 LYS CB C 36.48 0.200 1 - 564 47 LYS CD C 29.67 0.200 1 - 565 47 LYS CE C 42.02 0.200 1 - 566 47 LYS CG C 25.74 0.200 1 - 567 47 LYS N N 116.73 0.200 1 - 568 48 VAL H H 9.24 0.01 1 - 569 48 VAL HA H 4.89 0.01 1 - 570 48 VAL HB H 1.53 0.01 1 - 571 48 VAL HG1 H 0.30 0.01 2 - 572 48 VAL HG2 H 0.81 0.01 2 - 573 48 VAL C C 173.58 0.080 1 - 574 48 VAL CA C 59.88 0.200 1 - 575 48 VAL CB C 36.55 0.200 1 - 576 48 VAL CG1 C 21.63 0.200 2 - 577 48 VAL CG2 C 21.72 0.200 2 - 578 48 VAL N N 126.13 0.200 1 - 579 49 GLU H H 8.98 0.01 1 - 580 49 GLU HA H 5.11 0.01 1 - 581 49 GLU HB2 H 1.88 0.01 2 - 582 49 GLU HB3 H 1.93 0.01 2 - 583 49 GLU HG2 H 2.08 0.01 2 - 584 49 GLU HG3 H 1.89 0.01 2 - 585 49 GLU C C 175.87 0.080 1 - 586 49 GLU CA C 54.45 0.200 1 - 587 49 GLU CB C 32.62 0.200 1 - 588 49 GLU CG C 37.17 0.200 1 - 589 49 GLU N N 125.09 0.200 1 - 590 50 VAL H H 9.49 0.01 1 - 591 50 VAL HA H 4.90 0.01 1 - 592 50 VAL HB H 1.79 0.01 1 - 593 50 VAL HG1 H -0.01 0.01 2 - 594 50 VAL HG2 H 0.75 0.01 2 - 595 50 VAL C C 175.43 0.080 1 - 596 50 VAL CA C 60.65 0.200 1 - 597 50 VAL CB C 34.40 0.200 1 - 598 50 VAL CG1 C 20.44 0.200 2 - 599 50 VAL CG2 C 21.54 0.200 2 - 600 50 VAL N N 130.49 0.200 1 - 601 51 THR H H 8.92 0.01 1 - 602 51 THR HA H 5.54 0.01 1 - 603 51 THR HB H 3.92 0.01 1 - 604 51 THR HG2 H 1.16 0.01 1 - 605 51 THR C C 176.70 0.080 1 - 606 51 THR CA C 60.71 0.200 1 - 607 51 THR CB C 70.21 0.200 1 - 608 51 THR CG2 C 21.09 0.200 1 - 609 51 THR N N 122.33 0.200 1 - 610 52 THR H H 9.59 0.01 1 - 611 52 THR HA H 4.65 0.01 1 - 612 52 THR HB H 4.90 0.01 1 - 613 52 THR HG2 H 1.48 0.01 1 - 614 52 THR C C 176.90 0.080 1 - 615 52 THR CA C 61.81 0.200 1 - 616 52 THR CB C 70.34 0.200 1 - 617 52 THR CG2 C 23.74 0.200 1 - 618 52 THR N N 119.24 0.200 1 - 619 53 GLU H H 8.47 0.01 1 - 620 53 GLU HA H 4.12 0.01 1 - 621 53 GLU HB2 H 2.16 0.01 2 - 622 53 GLU HB3 H 2.09 0.01 2 - 623 53 GLU HG2 H 2.30 0.01 2 - 624 53 GLU HG3 H 2.34 0.01 2 - 625 53 GLU C C 176.51 0.080 1 - 626 53 GLU CA C 59.19 0.200 1 - 627 53 GLU CB C 29.85 0.200 1 - 628 53 GLU CG C 36.14 0.200 1 - 629 53 GLU N N 121.65 0.200 1 - 630 54 ASP H H 8.20 0.01 1 - 631 54 ASP HA H 4.61 0.01 1 - 632 54 ASP HB2 H 2.88 0.01 2 - 633 54 ASP HB3 H 2.67 0.01 2 - 634 54 ASP C C 176.56 0.080 1 - 635 54 ASP CA C 53.39 0.200 1 - 636 54 ASP CB C 40.12 0.200 1 - 637 54 ASP N N 114.78 0.200 1 - 638 55 GLY H H 8.08 0.01 1 - 639 55 GLY HA2 H 4.13 0.01 2 - 640 55 GLY HA3 H 3.53 0.01 2 - 641 55 GLY C C 174.66 0.080 1 - 642 55 GLY CA C 45.90 0.200 1 - 643 55 GLY N N 108.06 0.200 1 - 644 56 LYS H H 7.51 0.01 1 - 645 56 LYS HA H 4.14 0.01 1 - 646 56 LYS HB2 H 1.86 0.01 2 - 647 56 LYS HB3 H 1.48 0.01 2 - 648 56 LYS HD2 H 1.63 0.01 2 - 649 56 LYS HD3 H 1.63 0.01 2 - 650 56 LYS HE2 H 2.84 0.01 2 - 651 56 LYS HE3 H 2.84 0.01 2 - 652 56 LYS HG2 H 1.13 0.01 2 - 653 56 LYS HG3 H 1.25 0.01 2 - 654 56 LYS C C 174.63 0.080 1 - 655 56 LYS CA C 56.45 0.200 1 - 656 56 LYS CB C 33.13 0.200 1 - 657 56 LYS CD C 29.26 0.200 1 - 658 56 LYS CE C 42.37 0.200 1 - 659 56 LYS CG C 25.63 0.200 1 - 660 56 LYS N N 121.66 0.200 1 - 661 57 LYS H H 7.87 0.01 1 - 662 57 LYS HA H 5.24 0.01 1 - 663 57 LYS HB2 H 1.46 0.01 2 - 664 57 LYS HB3 H 1.44 0.01 2 - 665 57 LYS HD2 H 1.46 0.01 2 - 666 57 LYS HD3 H 1.55 0.01 2 - 667 57 LYS HE2 H 2.76 0.01 2 - 668 57 LYS HE3 H 2.76 0.01 2 - 669 57 LYS HG2 H 1.17 0.01 2 - 670 57 LYS HG3 H 1.21 0.01 2 - 671 57 LYS C C 175.52 0.080 1 - 672 57 LYS CA C 54.83 0.200 1 - 673 57 LYS CB C 35.53 0.200 1 - 674 57 LYS CD C 29.42 0.200 1 - 675 57 LYS CE C 42.07 0.200 1 - 676 57 LYS CG C 25.15 0.200 1 - 677 57 LYS N N 121.68 0.200 1 - 678 58 TYR H H 9.23 0.01 1 - 679 58 TYR HA H 4.58 0.01 1 - 680 58 TYR HB2 H 2.66 0.01 2 - 681 58 TYR HB3 H 2.42 0.01 2 - 682 58 TYR HD1 H 6.88 0.01 3 - 683 58 TYR HD2 H 6.88 0.01 3 - 684 58 TYR HE1 H 6.71 0.01 3 - 685 58 TYR HE2 H 6.71 0.01 3 - 686 58 TYR C C 174.49 0.080 1 - 687 58 TYR CA C 56.55 0.200 1 - 688 58 TYR CB C 41.25 0.200 1 - 689 58 TYR CD1 C 133.01 0.200 3 - 690 58 TYR CE1 C 118.22 0.200 3 - 691 58 TYR N N 123.50 0.200 1 - 692 59 VAL H H 8.49 0.01 1 - 693 59 VAL HA H 4.72 0.01 1 - 694 59 VAL HB H 1.87 0.01 1 - 695 59 VAL HG1 H 0.83 0.01 2 - 696 59 VAL HG2 H 0.73 0.01 2 - 697 59 VAL C C 175.08 0.080 1 - 698 59 VAL CA C 62.12 0.200 1 - 699 59 VAL CB C 32.69 0.200 1 - 700 59 VAL CG1 C 21.52 0.200 2 - 701 59 VAL CG2 C 21.49 0.200 2 - 702 59 VAL N N 124.02 0.200 1 - 703 60 ILE H H 8.90 0.01 1 - 704 60 ILE HA H 4.54 0.01 1 - 705 60 ILE HB H 1.50 0.01 1 - 706 60 ILE HD1 H 0.33 0.01 1 - 707 60 ILE HG12 H 1.18 0.01 2 - 708 60 ILE HG13 H 0.75 0.01 2 - 709 60 ILE HG2 H 0.63 0.01 1 - 710 60 ILE C C 173.71 0.080 1 - 711 60 ILE CA C 59.59 0.200 1 - 712 60 ILE CB C 40.93 0.200 1 - 713 60 ILE CD1 C 14.00 0.200 1 - 714 60 ILE CG1 C 27.14 0.200 1 - 715 60 ILE CG2 C 18.42 0.200 1 - 716 60 ILE N N 125.85 0.200 1 - 717 61 GLU H H 9.33 0.01 1 - 718 61 GLU HA H 5.02 0.01 1 - 719 61 GLU HB2 H 1.96 0.01 2 - 720 61 GLU HB3 H 1.94 0.01 2 - 721 61 GLU HG2 H 2.10 0.01 2 - 722 61 GLU HG3 H 2.02 0.01 2 - 723 61 GLU C C 173.78 0.080 1 - 724 61 GLU CA C 53.90 0.200 1 - 725 61 GLU CB C 34.70 0.200 1 - 726 61 GLU CG C 35.04 0.200 1 - 727 61 GLU N N 123.61 0.200 1 - 728 62 LYS H H 7.34 0.01 1 - 729 62 LYS HA H 3.45 0.01 1 - 730 62 LYS HB2 H 1.69 0.01 2 - 731 62 LYS HB3 H 1.69 0.01 2 - 732 62 LYS HD2 H 1.75 0.01 2 - 733 62 LYS HD3 H 1.67 0.01 2 - 734 62 LYS HE2 H 3.01 0.01 2 - 735 62 LYS HE3 H 3.05 0.01 2 - 736 62 LYS HG2 H 1.37 0.01 2 - 737 62 LYS HG3 H 1.12 0.01 2 - 738 62 LYS C C 176.63 0.080 1 - 739 62 LYS CA C 58.08 0.200 1 - 740 62 LYS CB C 33.59 0.200 1 - 741 62 LYS CD C 30.21 0.200 1 - 742 62 LYS CE C 42.29 0.200 1 - 743 62 LYS CG C 24.16 0.200 1 - 744 62 LYS N N 118.04 0.200 1 - 745 63 GLY H H 8.96 0.01 1 - 746 63 GLY HA2 H 3.60 0.01 2 - 747 63 GLY HA3 H 4.36 0.01 2 - 748 63 GLY C C 173.81 0.080 1 - 749 63 GLY CA C 44.74 0.200 1 - 750 63 GLY N N 116.16 0.200 1 - 751 64 ASP H H 7.99 0.01 1 - 752 64 ASP HA H 5.00 0.01 1 - 753 64 ASP HB2 H 2.69 0.01 2 - 754 64 ASP HB3 H 2.22 0.01 2 - 755 64 ASP C C 174.54 0.080 1 - 756 64 ASP CA C 55.18 0.200 1 - 757 64 ASP CB C 42.09 0.200 1 - 758 64 ASP N N 121.02 0.200 1 - 759 65 LEU H H 9.07 0.01 1 - 760 65 LEU HA H 5.60 0.01 1 - 761 65 LEU HB2 H 2.05 0.01 2 - 762 65 LEU HB3 H 1.05 0.01 2 - 763 65 LEU HD1 H 0.86 0.01 2 - 764 65 LEU HD2 H 0.69 0.01 2 - 765 65 LEU HG H 1.43 0.01 1 - 766 65 LEU C C 175.83 0.080 1 - 767 65 LEU CA C 53.55 0.200 1 - 768 65 LEU CB C 45.64 0.200 1 - 769 65 LEU CD1 C 24.80 0.200 2 - 770 65 LEU CD2 C 26.99 0.200 2 - 771 65 LEU CG C 27.40 0.200 1 - 772 65 LEU N N 123.26 0.200 1 - 773 66 VAL H H 9.68 0.01 1 - 774 66 VAL HA H 4.94 0.01 1 - 775 66 VAL HB H 1.96 0.01 1 - 776 66 VAL HG1 H -0.10 0.01 2 - 777 66 VAL HG2 H 0.71 0.01 2 - 778 66 VAL C C 175.19 0.080 1 - 779 66 VAL CA C 60.46 0.200 1 - 780 66 VAL CB C 34.53 0.200 1 - 781 66 VAL CG1 C 22.24 0.200 2 - 782 66 VAL CG2 C 22.39 0.200 2 - 783 66 VAL N N 130.69 0.200 1 - 784 67 THR H H 8.92 0.01 1 - 785 67 THR HA H 5.39 0.01 1 - 786 67 THR HB H 3.78 0.01 1 - 787 67 THR HG2 H 1.10 0.01 1 - 788 67 THR C C 173.24 0.080 1 - 789 67 THR CA C 61.80 0.200 1 - 790 67 THR CB C 70.71 0.200 1 - 791 67 THR CG2 C 20.69 0.200 1 - 792 67 THR N N 121.69 0.200 1 - 793 68 PHE H H 9.72 0.01 1 - 794 68 PHE HA H 4.45 0.01 1 - 795 68 PHE HB2 H 1.29 0.01 2 - 796 68 PHE HB3 H 2.07 0.01 2 - 797 68 PHE HD1 H 6.61 0.01 3 - 798 68 PHE HD2 H 6.61 0.01 3 - 799 68 PHE HE1 H 6.85 0.01 3 - 800 68 PHE HE2 H 6.85 0.01 3 - 801 68 PHE HZ H 6.49 0.01 1 - 802 68 PHE CA C 54.04 0.200 1 - 803 68 PHE CB C 39.65 0.200 1 - 804 68 PHE CD1 C 132.32 0.200 3 - 805 68 PHE CE1 C 130.36 0.200 3 - 806 68 PHE CZ C 128.60 0.200 1 - 807 68 PHE N N 129.06 0.200 1 - 808 69 PRO HA H 4.63 0.01 1 - 809 69 PRO HB2 H 2.03 0.01 2 - 810 69 PRO HB3 H 2.03 0.01 2 - 811 69 PRO HD2 H 3.71 0.01 2 - 812 69 PRO HD3 H 3.43 0.01 2 - 813 69 PRO HG2 H 2.06 0.01 2 - 814 69 PRO HG3 H 1.88 0.01 2 - 815 69 PRO C C 174.75 0.080 1 - 816 69 PRO CA C 60.97 0.200 1 - 817 69 PRO CB C 32.15 0.200 1 - 818 69 PRO CD C 50.82 0.200 1 - 819 69 PRO CG C 27.22 0.200 1 - 820 70 LYS H H 7.30 0.01 1 - 821 70 LYS HA H 3.38 0.01 1 - 822 70 LYS HB2 H 1.31 0.01 2 - 823 70 LYS HB3 H 1.21 0.01 2 - 824 70 LYS HD2 H 1.52 0.01 2 - 825 70 LYS HD3 H 1.49 0.01 2 - 826 70 LYS HE2 H 2.88 0.01 2 - 827 70 LYS HE3 H 2.88 0.01 2 - 828 70 LYS HG2 H 0.89 0.01 2 - 829 70 LYS HG3 H 1.00 0.01 2 - 830 70 LYS C C 177.16 0.080 1 - 831 70 LYS CA C 57.13 0.200 1 - 832 70 LYS CB C 33.11 0.200 1 - 833 70 LYS CD C 29.92 0.200 1 - 834 70 LYS CE C 42.22 0.200 1 - 835 70 LYS CG C 24.42 0.200 1 - 836 70 LYS N N 119.54 0.200 1 - 837 71 GLY H H 9.37 0.01 1 - 838 71 GLY HA2 H 3.50 0.01 2 - 839 71 GLY HA3 H 4.30 0.01 2 - 840 71 GLY C C 174.07 0.080 1 - 841 71 GLY CA C 44.26 0.200 1 - 842 71 GLY N N 115.21 0.200 1 - 843 72 LEU H H 7.62 0.01 1 - 844 72 LEU HA H 4.35 0.01 1 - 845 72 LEU HB2 H 2.12 0.01 2 - 846 72 LEU HB3 H 1.55 0.01 2 - 847 72 LEU HD1 H 0.91 0.01 2 - 848 72 LEU HD2 H 1.07 0.01 2 - 849 72 LEU HG H 1.52 0.01 1 - 850 72 LEU C C 174.50 0.080 1 - 851 72 LEU CA C 56.01 0.200 1 - 852 72 LEU CB C 42.77 0.200 1 - 853 72 LEU CD1 C 27.86 0.200 2 - 854 72 LEU CD2 C 24.72 0.200 2 - 855 72 LEU CG C 27.42 0.200 1 - 856 72 LEU N N 122.95 0.200 1 - 857 73 ARG H H 8.49 0.01 1 - 858 73 ARG HA H 5.25 0.01 1 - 859 73 ARG HB2 H 1.79 0.01 2 - 860 73 ARG HB3 H 1.92 0.01 2 - 861 73 ARG HD2 H 3.18 0.01 2 - 862 73 ARG HD3 H 3.18 0.01 2 - 863 73 ARG HE H 7.28 0.01 1 - 864 73 ARG HG2 H 1.54 0.01 2 - 865 73 ARG HG3 H 1.42 0.01 2 - 866 73 ARG C C 175.42 0.080 1 - 867 73 ARG CA C 55.39 0.200 1 - 868 73 ARG CB C 32.23 0.200 1 - 869 73 ARG CD C 43.47 0.200 1 - 870 73 ARG CG C 28.82 0.200 1 - 871 73 ARG N N 127.13 0.200 1 - 872 73 ARG NE N 84.09 0.200 1 - 873 74 CYS H H 9.02 0.01 1 - 874 74 CYS HA H 5.38 0.01 1 - 875 74 CYS HB2 H 3.02 0.01 2 - 876 74 CYS HB3 H 2.68 0.01 2 - 877 74 CYS C C 170.94 0.080 1 - 878 74 CYS CA C 56.01 0.200 1 - 879 74 CYS CB C 32.74 0.200 1 - 880 74 CYS N N 117.45 0.200 1 - 881 75 ARG H H 8.96 0.01 1 - 882 75 ARG HA H 5.14 0.01 1 - 883 75 ARG HB2 H 1.78 0.01 2 - 884 75 ARG HB3 H 1.69 0.01 2 - 885 75 ARG HD2 H 3.12 0.01 2 - 886 75 ARG HD3 H 3.04 0.01 2 - 887 75 ARG HE H 7.48 0.01 1 - 888 75 ARG HG2 H 1.43 0.01 2 - 889 75 ARG HG3 H 1.48 0.01 2 - 890 75 ARG C C 175.61 0.080 1 - 891 75 ARG CA C 55.49 0.200 1 - 892 75 ARG CB C 33.57 0.200 1 - 893 75 ARG CD C 43.57 0.200 1 - 894 75 ARG CG C 27.79 0.200 1 - 895 75 ARG N N 120.93 0.200 1 - 896 75 ARG NE N 84.19 0.200 1 - 897 76 TRP H H 9.27 0.01 1 - 898 76 TRP HA H 4.32 0.01 1 - 899 76 TRP HB2 H 2.16 0.01 2 - 900 76 TRP HB3 H 1.70 0.01 2 - 901 76 TRP HD1 H 6.99 0.01 1 - 902 76 TRP HE1 H 8.61 0.01 1 - 903 76 TRP HE3 H 7.24 0.01 1 - 904 76 TRP HH2 H 6.44 0.01 1 - 905 76 TRP HZ2 H 6.83 0.01 1 - 906 76 TRP HZ3 H 6.84 0.01 1 - 907 76 TRP C C 174.22 0.080 1 - 908 76 TRP CA C 57.96 0.200 1 - 909 76 TRP CB C 30.50 0.200 1 - 910 76 TRP CD1 C 123.56 0.200 1 - 911 76 TRP CE3 C 120.33 0.200 1 - 912 76 TRP CH2 C 120.16 0.200 1 - 913 76 TRP CZ2 C 116.36 0.200 1 - 914 76 TRP CZ3 C 120.11 0.200 1 - 915 76 TRP N N 127.25 0.200 1 - 916 76 TRP NE1 N 126.73 0.200 1 - 917 77 LYS H H 8.60 0.01 1 - 918 77 LYS HA H 4.77 0.01 1 - 919 77 LYS HB2 H 1.49 0.01 2 - 920 77 LYS HB3 H 2.08 0.01 2 - 921 77 LYS HD2 H 1.54 0.01 2 - 922 77 LYS HD3 H 1.61 0.01 2 - 923 77 LYS HE2 H 2.83 0.01 2 - 924 77 LYS HE3 H 2.83 0.01 2 - 925 77 LYS HG2 H 1.26 0.01 2 - 926 77 LYS HG3 H 1.10 0.01 2 - 927 77 LYS C C 174.89 0.080 1 - 928 77 LYS CA C 55.60 0.200 1 - 929 77 LYS CB C 34.84 0.200 1 - 930 77 LYS CD C 30.28 0.200 1 - 931 77 LYS CE C 42.14 0.200 1 - 932 77 LYS CG C 25.84 0.200 1 - 933 77 LYS N N 122.50 0.200 1 - 934 78 VAL H H 9.24 0.01 1 - 935 78 VAL HA H 4.03 0.01 1 - 936 78 VAL HB H 2.49 0.01 1 - 937 78 VAL HG1 H 0.89 0.01 2 - 938 78 VAL HG2 H 1.31 0.01 2 - 939 78 VAL C C 175.39 0.080 1 - 940 78 VAL CA C 63.90 0.200 1 - 941 78 VAL CB C 32.54 0.200 1 - 942 78 VAL CG1 C 22.98 0.200 2 - 943 78 VAL CG2 C 22.14 0.200 2 - 944 78 VAL N N 127.90 0.200 1 - 945 79 LEU H H 8.66 0.01 1 - 946 79 LEU HA H 4.33 0.01 1 - 947 79 LEU HB2 H 1.41 0.01 2 - 948 79 LEU HB3 H 1.61 0.01 2 - 949 79 LEU HD1 H 0.88 0.01 2 - 950 79 LEU HD2 H 0.76 0.01 2 - 951 79 LEU HG H 0.80 0.01 1 - 952 79 LEU C C 177.78 0.080 1 - 953 79 LEU CA C 56.20 0.200 1 - 954 79 LEU CB C 43.65 0.200 1 - 955 79 LEU CD1 C 23.10 0.200 2 - 956 79 LEU CD2 C 23.16 0.200 2 - 957 79 LEU CG C 25.87 0.200 1 - 958 79 LEU N N 129.40 0.200 1 - 959 80 GLU H H 7.97 0.01 1 - 960 80 GLU HA H 4.57 0.01 1 - 961 80 GLU HB2 H 2.03 0.01 2 - 962 80 GLU HB3 H 1.58 0.01 2 - 963 80 GLU HG2 H 2.07 0.01 2 - 964 80 GLU HG3 H 2.29 0.01 2 - 965 80 GLU CA C 53.52 0.200 1 - 966 80 GLU CB C 32.13 0.200 1 - 967 80 GLU CG C 35.89 0.200 1 - 968 80 GLU N N 119.17 0.200 1 - 969 81 PRO HA H 4.03 0.01 1 - 970 81 PRO HB2 H 2.23 0.01 2 - 971 81 PRO HB3 H 1.83 0.01 2 - 972 81 PRO HD2 H 3.64 0.01 2 - 973 81 PRO HD3 H 3.64 0.01 2 - 974 81 PRO HG2 H 1.97 0.01 2 - 975 81 PRO HG3 H 2.13 0.01 2 - 976 81 PRO C C 175.60 0.080 1 - 977 81 PRO CA C 64.78 0.200 1 - 978 81 PRO CB C 32.41 0.200 1 - 979 81 PRO CD C 50.80 0.200 1 - 980 81 PRO CG C 27.96 0.200 1 - 981 82 VAL H H 8.34 0.01 1 - 982 82 VAL HA H 5.16 0.01 1 - 983 82 VAL HB H 2.04 0.01 1 - 984 82 VAL HG1 H 1.24 0.01 2 - 985 82 VAL HG2 H 1.28 0.01 2 - 986 82 VAL C C 175.07 0.080 1 - 987 82 VAL CA C 58.77 0.200 1 - 988 82 VAL CB C 35.79 0.200 1 - 989 82 VAL CG1 C 22.41 0.200 2 - 990 82 VAL CG2 C 23.47 0.200 2 - 991 82 VAL N N 122.43 0.200 1 - 992 83 ARG H H 8.19 0.01 1 - 993 83 ARG HA H 5.21 0.01 1 - 994 83 ARG HB2 H 1.65 0.01 2 - 995 83 ARG HB3 H 1.56 0.01 2 - 996 83 ARG HD2 H 3.12 0.01 2 - 997 83 ARG HD3 H 3.03 0.01 2 - 998 83 ARG HE H 7.66 0.01 1 - 999 83 ARG HG2 H 1.53 0.01 2 - 1000 83 ARG HG3 H 1.41 0.01 2 - 1001 83 ARG C C 175.12 0.080 1 - 1002 83 ARG CA C 55.60 0.200 1 - 1003 83 ARG CB C 34.36 0.200 1 - 1004 83 ARG CD C 43.52 0.200 1 - 1005 83 ARG CG C 28.89 0.200 1 - 1006 83 ARG N N 125.49 0.200 1 - 1007 83 ARG NE N 85.28 0.200 1 - 1008 84 LYS H H 9.74 0.01 1 - 1009 84 LYS HA H 5.82 0.01 1 - 1010 84 LYS HB2 H 1.65 0.01 2 - 1011 84 LYS HB3 H 2.04 0.01 2 - 1012 84 LYS HD2 H 2.03 0.01 2 - 1013 84 LYS HD3 H 1.27 0.01 2 - 1014 84 LYS HG2 H 2.02 0.01 2 - 1015 84 LYS HG3 H 2.02 0.01 2 - 1016 84 LYS C C 174.64 0.080 1 - 1017 84 LYS CA C 53.85 0.200 1 - 1018 84 LYS CB C 37.11 0.200 1 - 1019 84 LYS CD C 26.01 0.200 1 - 1020 84 LYS CG C 25.74 0.200 1 - 1021 84 LYS N N 122.27 0.200 1 - 1022 85 HIS H H 8.88 0.01 1 - 1023 85 HIS HA H 5.99 0.01 1 - 1024 85 HIS HB2 H 3.04 0.01 2 - 1025 85 HIS HB3 H 3.65 0.01 2 - 1026 85 HIS HD2 H 6.99 0.01 1 - 1027 85 HIS HE1 H 7.75 0.01 1 - 1028 85 HIS C C 177.42 0.080 1 - 1029 85 HIS CA C 55.75 0.200 1 - 1030 85 HIS CB C 33.00 0.200 1 - 1031 85 HIS CD2 C 119.66 0.200 1 - 1032 85 HIS CE1 C 139.90 0.200 1 - 1033 85 HIS N N 122.11 0.200 1 - 1034 86 TYR H H 9.06 0.01 1 - 1035 86 TYR HA H 5.90 0.01 1 - 1036 86 TYR HB2 H 2.95 0.01 2 - 1037 86 TYR HB3 H 2.58 0.01 2 - 1038 86 TYR HD1 H 6.76 0.01 3 - 1039 86 TYR HD2 H 6.76 0.01 3 - 1040 86 TYR HE1 H 6.57 0.01 3 - 1041 86 TYR HE2 H 6.57 0.01 3 - 1042 86 TYR C C 170.86 0.080 1 - 1043 86 TYR CA C 56.75 0.200 1 - 1044 86 TYR CB C 43.40 0.200 1 - 1045 86 TYR CD1 C 133.16 0.200 3 - 1046 86 TYR CE1 C 117.86 0.200 3 - 1047 86 TYR N N 120.66 0.200 1 - 1048 87 ASN H H 8.74 0.01 1 - 1049 87 ASN HA H 4.33 0.01 1 - 1050 87 ASN HB2 H 1.33 0.01 2 - 1051 87 ASN HB3 H -0.12 0.01 2 - 1052 87 ASN HD21 H 6.50 0.01 2 - 1053 87 ASN HD22 H 6.41 0.01 2 - 1054 87 ASN C C 173.26 0.080 1 - 1055 87 ASN CA C 52.14 0.200 1 - 1056 87 ASN CB C 40.30 0.200 1 - 1057 87 ASN N N 118.82 0.200 1 - 1058 87 ASN ND2 N 111.05 0.200 1 - 1059 88 LEU H H 7.80 0.01 1 - 1060 88 LEU HA H 5.19 0.01 1 - 1061 88 LEU HB2 H 1.60 0.01 2 - 1062 88 LEU HB3 H 1.75 0.01 2 - 1063 88 LEU HD1 H 1.00 0.01 2 - 1064 88 LEU HD2 H 0.87 0.01 2 - 1065 88 LEU HG H 1.79 0.01 1 - 1066 88 LEU C C 176.53 0.080 1 - 1067 88 LEU CA C 53.66 0.200 1 - 1068 88 LEU CB C 41.47 0.200 1 - 1069 88 LEU CD1 C 25.53 0.200 2 - 1070 88 LEU CD2 C 22.27 0.200 2 - 1071 88 LEU CG C 27.13 0.200 1 - 1072 88 LEU N N 125.62 0.200 1 - 1073 89 PHE H H 7.80 0.01 1 - 1074 89 PHE HA H 4.54 0.01 1 - 1075 89 PHE HB2 H 2.97 0.01 2 - 1076 89 PHE HB3 H 2.84 0.01 2 - 1077 89 PHE HD1 H 6.97 0.01 3 - 1078 89 PHE HD2 H 6.97 0.01 3 - 1079 89 PHE HE1 H 7.29 0.01 3 - 1080 89 PHE HE2 H 7.29 0.01 3 - 1081 89 PHE HZ H 6.96 0.01 1 - 1082 89 PHE CA C 58.23 0.200 1 - 1083 89 PHE CB C 39.91 0.200 1 - 1084 89 PHE CD1 C 132.81 0.200 3 - 1085 89 PHE CE1 C 131.48 0.200 3 - 1086 89 PHE CZ C 129.83 0.200 1 - 1087 89 PHE N N 124.52 0.200 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr16024.str.corr b/train_model/shifts/bmr16024.str.corr deleted file mode 100644 index e0a3540..0000000 --- a/train_model/shifts/bmr16024.str.corr +++ /dev/null @@ -1,1316 +0,0 @@ -data_16024 - -#Corrected using PDB structure: 1OFFA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -# 44 C N 126.36 111.84 -# 45 S N 102.64 113.00 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -# 40 R H 10.02 7.39 -# 41 A H 9.83 7.25 -# 64 L H 10.51 7.83 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#0.08 N/A N/A N/A -0.79 0.18 -# -#bmr16024.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr16024.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A -0.79 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 N/A N/A N/A +/-0.48 +/-0.08 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.902 N/A N/A N/A 0.787 0.502 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.152 N/A N/A N/A 2.266 0.386 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -NMR structrure of gallium subsituted ferredoxin -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Xu Xingfu . . - 2 Ubbink Marcellus . . - 3 Knaff David B. . - - stop_ - - _BMRB_accession_number 16024 - _BMRB_flat_file_name bmr16024.str - _Entry_type new - _Submission_date 2008-11-06 - _Accession_date 2008-11-06 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details . - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 598 - '15N chemical shifts' 96 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2010-07-27 original author . - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title -; -Solution Structure of the Ga-substituted Ferredoxin from Synechocystis sp. PCC6803 -; - _Citation_status 'in preparation' - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Xu Xingfu . . - 2 Ubbink Marcellus . . - 3 Knaff David . . - - stop_ - - _Journal_abbreviation 'Biochim. Biophys. Acta' - _Journal_volume . - _Journal_issue . - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first . - _Page_last . - _Year . - _Details . - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name 'Ga-substituted Ferredoxin' - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - Ferredoxin $entity_1 - 'GALLIUM (III) ION' $GA - - stop_ - - _System_molecular_weight . - _System_physical_state native - _System_oligomer_state ? - _System_paramagnetic no - _System_thiol_state . - _Database_query_date . - _Details . - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_entity_1 - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common Ferredoxin - _Molecular_mass 10237.103 - _Mol_thiol_state 'free and other bound' - _Details . - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 96 - _Mol_residue_sequence -; -ASYTVKLITPDGESSIECSD -DTYILDAAEEAGLDLPYSCR -AGACSTCAGKITAGSVDQSD -QSFLDDDQIEAGYVLTCVAY -PTSDCTIETHKEEDLY -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 ALA 2 SER 3 TYR 4 THR 5 VAL - 6 LYS 7 LEU 8 ILE 9 THR 10 PRO - 11 ASP 12 GLY 13 GLU 14 SER 15 SER - 16 ILE 17 GLU 18 CYS 19 SER 20 ASP - 21 ASP 22 THR 23 TYR 24 ILE 25 LEU - 26 ASP 27 ALA 28 ALA 29 GLU 30 GLU - 31 ALA 32 GLY 33 LEU 34 ASP 35 LEU - 36 PRO 37 TYR 38 SER 39 CYS 40 ARG - 41 ALA 42 GLY 43 ALA 44 CYS 45 SER - 46 THR 47 CYS 48 ALA 49 GLY 50 LYS - 51 ILE 52 THR 53 ALA 54 GLY 55 SER - 56 VAL 57 ASP 58 GLN 59 SER 60 ASP - 61 GLN 62 SER 63 PHE 64 LEU 65 ASP - 66 ASP 67 ASP 68 GLN 69 ILE 70 GLU - 71 ALA 72 GLY 73 TYR 74 VAL 75 LEU - 76 THR 77 CYS 78 VAL 79 ALA 80 TYR - 81 PRO 82 THR 83 SER 84 ASP 85 CYS - 86 THR 87 ILE 88 GLU 89 THR 90 HIS - 91 LYS 92 GLU 93 GLU 94 ASP 95 LEU - 96 TYR - - stop_ - - _Sequence_homology_query_date 2010-08-01 - _Sequence_homology_query_revised_last_date 2010-08-01 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1DOX "1h And 15n Sequential Assignment, Secondary Structure And Tertiary Fold Of [2fe-2s] Ferredoxin From Synechocystis Sp. Pcc 6803" 98.96 96 100.00 100.00 3.15e-46 - PDB 1DOY "1h And 15n Sequential Assignment, Secondary Structure And Tertiary Fold Of [2fe-2s] Ferredoxin From Synechocystis Sp. Pcc 6803" 98.96 96 100.00 100.00 3.15e-46 - PDB 1OFF "2fe-2s Ferredoxin From Synechocystis Sp. Pcc 6803" 100.00 97 100.00 100.00 5.33e-47 - PDB 2KAJ "Nmr Structure Of Gallium Substituted Ferredoxin" 98.96 96 100.00 100.00 3.15e-46 - PDB 2PVG "Crystal Srtucture Of The Binary Complex Between Ferredoxin And Ferredoxin:thioredoxin Reductase" 100.00 96 98.96 100.00 1.62e-46 - PDB 2PVO "Crystal Srtucture Of The Ternary Complex Between Thioredoxin F, Ferredoxin, And Ferredoxin: Thioredoxin Reductase" 100.00 96 98.96 100.00 1.62e-46 - DBJ BAA10197 "ferredoxin [Synechocystis sp. PCC 6803]" 100.00 97 100.00 100.00 5.33e-47 - DBJ BAA24020 "ferredoxin I [Synechocystis sp. PCC 6803]" 100.00 97 100.00 100.00 5.33e-47 - GB AAB22616 "apo-ferredoxin [Synechocystis sp., PCC 6803, Peptide, 96 aa]" 100.00 96 100.00 100.00 5.99e-47 - GB AAB72025 "ferredoxin [Synechocystis sp. PCC 6803]" 100.00 97 100.00 100.00 5.33e-47 - PRF 0812212A ferredoxin 100.00 96 98.96 100.00 1.07e-46 - REF NP_442127 "ferredoxin [Synechocystis sp. PCC 6803]" 100.00 97 100.00 100.00 5.33e-47 - SP P00243 "RecName: Full=Ferredoxin" 100.00 97 98.96 100.00 9.80e-47 - SP P27320 "RecName: Full=Ferredoxin-1; AltName: Full=Ferredoxin I" 100.00 97 100.00 100.00 5.33e-47 - - stop_ - -save_ - - - ############# - # Ligands # - ############# - -save_GA - _Saveframe_category ligand - - _Mol_type non-polymer - _Name_common "GA (GALLIUM (III) ION)" - _BMRB_code . - _PDB_code GA - _Molecular_mass 69.723 - _Mol_charge 3 - _Mol_paramagnetic . - _Mol_aromatic no - _Details -; -Information obtained from PDB's Chemical Component Dictionary -at http://wwpdb-remediation.rutgers.edu/downloads.html -Downloaded on Fri Feb 15 19:04:02 2008 -; - - loop_ - _Atom_name - _PDB_atom_name - _Atom_type - _Atom_chirality - _Atom_charge - _Atom_oxidation_number - _Atom_unpaired_electrons - - GA GA GA N 3 . ? - - stop_ - - _Mol_thiol_state . - _Sequence_homology_query_date . - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $entity_1 'Synechocystis sp. PCC 6803' 1148 Bacteria . Synechocystis 'Synechocystis sp. PCC 6803' - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $entity_1 'recombinant technology' . Escherichia coli . pRSET5A - $GA 'chemical synthesis' . "" "" . . - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details 'pH 6.5' - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $entity_1 1 mM '[U-99% 15N]' - 'sodium phosphate' 50 mM 'natural abundance' - - stop_ - -save_ - - -save_sample-2 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $entity_1 2 mM 'natural abundance' - 'sodium phosphate' 50 mM 'natural abundance' - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_CYANA - _Saveframe_category software - - _Name CYANA - _Version 2.1 - - loop_ - _Vendor - _Address - _Electronic_address - - 'Guntert, Mumenthaler and Wuthrich' . . - - stop_ - - loop_ - _Task - - 'structure solution' - - stop_ - - _Details . - -save_ - - -save_AZARA - _Saveframe_category software - - _Name AZARA - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - Boucher . . - - stop_ - - loop_ - _Task - - processing - - stop_ - - _Details . - -save_ - - -save_ANSIG - _Saveframe_category software - - _Name ANSIG - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - Kraulis . . - - stop_ - - loop_ - _Task - - 'data analysis' - - stop_ - - _Details . - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DMX - _Field_strength 600 - _Details . - -save_ - - -save_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DMX - _Field_strength 900 - _Details . - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_2D_1H-15N_HSQC_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $sample_1 - -save_ - - -save_3D_1H-15N_NOESY_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 1H-15N NOESY' - _Sample_label $sample_1 - -save_ - - -save_3D_1H-15N_TOCSY_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 1H-15N TOCSY' - _Sample_label $sample_1 - -save_ - - -save_2D_1H-1H_NOESY_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-1H NOESY' - _Sample_label $sample-2 - -save_ - - -save_2D_1H-1H_TOCSY_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-1H TOCSY' - _Sample_label $sample-2 - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 293 . K - pH 6.5 . pH - pressure 1 . atm - 'ionic strength' 50 . mM - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - water H 1 protons ppm 4.70 internal direct . . . 1.0 - water N 15 protons ppm 18.50 internal indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# The values other than 1 are used for those atoms with different # -# chemical shifts that cannot be assigned to stereospecific atoms # -# or to specific residues or chains. # -# # -# Index Value Definition # -# # -# 1 Unique (including isolated methyl protons, # -# geminal atoms, and geminal methyl # -# groups with identical chemical shifts) # -# (e.g. ILE HD11, HD12, HD13 protons) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups (e.g. ASP HB2 and HB3 # -# protons, LEU CD1 and CD2 carbons, or # -# LEU HD11, HD12, HD13 and HD21, HD22, # -# HD23 methyl protons) # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. TYR HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. LYS HG and # -# HD protons or TRP HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # -# 6 Intermolecular ambiguities (e.g. ASP 31 CA # -# in monomer 1 and ASP 31 CA in monomer 2 # -# of an asymmetrical homodimer, duplex # -# DNA assignments, or other assignments # -# that may apply to atoms in one or more # -# molecule in the molecular assembly) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Experiment_label - - '2D 1H-15N HSQC' - '3D 1H-15N NOESY' - '3D 1H-15N TOCSY' - '2D 1H-1H NOESY' - '2D 1H-1H TOCSY' - - stop_ - - loop_ - _Sample_label - - $sample_1 - $sample-2 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name Ferredoxin - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 ALA HA H 3.76 0.007 1 - 2 1 ALA HB H 1.07 0.005 1 - 3 2 SER H H 7.97 0.004 1 - 4 2 SER HA H 4.46 0.008 1 - 5 2 SER HB2 H 3.33 0.015 2 - 6 2 SER N N 112.80 0.021 1 - 7 3 TYR H H 8.24 0.003 1 - 8 3 TYR HA H 4.84 0.005 1 - 9 3 TYR HB2 H 2.06 0.008 2 - 10 3 TYR HB3 H 3.12 0.006 2 - 11 3 TYR HD1 H 6.81 0.008 3 - 12 3 TYR HD2 H 6.81 0.008 3 - 13 3 TYR HE1 H 6.47 0.008 3 - 14 3 TYR HE2 H 6.47 0.008 3 - 15 3 TYR N N 121.81 0.021 1 - 16 4 THR H H 9.11 0.006 1 - 17 4 THR HA H 4.64 0.007 1 - 18 4 THR HB H 3.71 0.001 1 - 19 4 THR HG2 H 0.96 0.003 1 - 20 4 THR N N 118.16 0.025 1 - 21 5 VAL H H 9.39 0.004 1 - 22 5 VAL HA H 4.69 0.002 1 - 23 5 VAL HB H 1.90 0.008 1 - 24 5 VAL HG1 H 0.68 0.011 2 - 25 5 VAL HG2 H 0.76 0.009 2 - 26 5 VAL N N 130.85 0.027 1 - 27 6 LYS H H 9.23 0.009 1 - 28 6 LYS HA H 4.69 0.007 1 - 29 6 LYS HB2 H 1.66 0.007 2 - 30 6 LYS HB3 H 1.80 0.010 2 - 31 6 LYS HD2 H 1.47 0.002 2 - 32 6 LYS HD3 H 1.46 0.004 2 - 33 6 LYS HE2 H 2.65 0.000 2 - 34 6 LYS HE3 H 2.71 0.001 2 - 35 6 LYS HG2 H 1.08 0.003 2 - 36 6 LYS HG3 H 1.24 0.007 2 - 37 6 LYS N N 128.90 0.109 1 - 38 7 LEU H H 8.97 0.005 1 - 39 7 LEU HA H 5.23 0.009 1 - 40 7 LEU HB2 H 0.98 0.004 2 - 41 7 LEU HB3 H 1.73 0.006 2 - 42 7 LEU HD1 H 0.54 0.004 2 - 43 7 LEU HG H 1.48 0.003 1 - 44 7 LEU N N 126.15 0.013 1 - 45 8 ILE H H 9.01 0.007 1 - 46 8 ILE HA H 4.21 0.002 1 - 47 8 ILE HB H 1.84 0.005 1 - 48 8 ILE HD1 H 0.66 0.004 1 - 49 8 ILE HG12 H 0.97 0.011 2 - 50 8 ILE HG13 H 1.33 0.008 2 - 51 8 ILE HG2 H 0.78 0.002 1 - 52 8 ILE N N 124.09 0.027 1 - 53 9 THR H H 8.28 0.007 1 - 54 9 THR HA H 5.50 0.010 1 - 55 9 THR HB H 4.43 0.003 1 - 56 9 THR HG2 H 1.20 0.011 1 - 57 9 THR N N 121.17 0.028 1 - 58 10 PRO HA H 4.13 0.013 1 - 59 10 PRO HB2 H 1.44 0.000 2 - 60 10 PRO HB3 H 2.16 0.000 2 - 61 10 PRO HD2 H 2.92 0.006 2 - 62 10 PRO HD3 H 3.33 0.003 2 - 63 10 PRO HG2 H 1.26 0.002 2 - 64 10 PRO HG3 H 1.58 0.000 2 - 65 11 ASP H H 7.50 0.004 1 - 66 11 ASP HA H 4.62 0.005 1 - 67 11 ASP HB2 H 2.15 0.001 2 - 68 11 ASP HB3 H 2.63 0.004 2 - 69 11 ASP N N 111.80 0.038 1 - 70 12 GLY H H 7.48 0.002 1 - 71 12 GLY HA2 H 3.70 0.006 2 - 72 12 GLY HA3 H 4.36 0.006 2 - 73 12 GLY N N 108.02 0.015 1 - 74 13 GLU H H 8.50 0.003 1 - 75 13 GLU HA H 5.27 0.003 1 - 76 13 GLU HB2 H 1.81 0.007 2 - 77 13 GLU HB3 H 1.83 0.000 2 - 78 13 GLU HG2 H 1.95 0.007 2 - 79 13 GLU HG3 H 2.04 0.005 2 - 80 13 GLU N N 120.78 0.014 1 - 81 14 SER H H 9.04 0.008 1 - 82 14 SER HA H 4.68 0.003 1 - 83 14 SER HB2 H 3.48 0.002 2 - 84 14 SER HB3 H 3.70 0.002 2 - 85 14 SER N N 120.34 0.065 1 - 86 15 SER H H 8.58 0.008 1 - 87 15 SER HA H 5.35 0.010 1 - 88 15 SER HB2 H 3.48 0.012 2 - 89 15 SER HB3 H 3.51 0.007 2 - 90 15 SER N N 118.42 0.007 1 - 91 16 ILE H H 8.96 0.005 1 - 92 16 ILE HA H 4.67 0.003 1 - 93 16 ILE HB H 1.80 0.001 1 - 94 16 ILE HD1 H 0.55 0.006 1 - 95 16 ILE HG12 H 1.05 0.006 2 - 96 16 ILE HG13 H 1.17 0.005 2 - 97 16 ILE HG2 H 0.67 0.006 1 - 98 16 ILE N N 119.47 0.009 1 - 99 17 GLU H H 8.35 0.003 1 - 100 17 GLU HA H 4.86 0.007 1 - 101 17 GLU HB2 H 1.70 0.005 2 - 102 17 GLU HB3 H 1.71 0.005 2 - 103 17 GLU HG2 H 1.96 0.006 2 - 104 17 GLU HG3 H 2.01 0.006 2 - 105 17 GLU N N 120.95 0.065 1 - 106 18 CYS H H 9.16 0.004 1 - 107 18 CYS HA H 4.56 0.004 1 - 108 18 CYS HB2 H 1.78 0.005 2 - 109 18 CYS HB3 H 2.71 0.003 2 - 110 18 CYS N N 124.94 0.007 1 - 111 19 SER H H 8.81 0.004 1 - 112 19 SER HA H 4.69 0.010 1 - 113 19 SER HB2 H 3.89 0.000 2 - 114 19 SER HB3 H 3.95 0.014 2 - 115 19 SER N N 124.27 0.018 1 - 116 20 ASP H H 8.30 0.006 1 - 117 20 ASP HA H 4.36 0.005 1 - 118 20 ASP HB2 H 2.58 0.001 2 - 119 20 ASP HB3 H 3.18 0.001 2 - 120 20 ASP N N 118.62 0.012 1 - 121 21 ASP H H 7.68 0.003 1 - 122 21 ASP HA H 3.99 0.008 1 - 123 21 ASP HB2 H 2.18 0.004 2 - 124 21 ASP HB3 H 2.73 0.004 2 - 125 21 ASP N N 115.90 0.006 1 - 126 22 THR H H 7.80 0.003 1 - 127 22 THR HA H 4.40 0.005 1 - 128 22 THR HB H 4.12 0.002 1 - 129 22 THR HG2 H 1.33 0.005 1 - 130 22 THR N N 119.38 0.027 1 - 131 23 TYR H H 8.46 0.005 1 - 132 23 TYR HA H 4.56 0.008 1 - 133 23 TYR HB2 H 2.57 0.004 2 - 134 23 TYR HB3 H 2.64 0.012 2 - 135 23 TYR HD1 H 6.20 0.000 3 - 136 23 TYR HD2 H 6.20 0.000 3 - 137 23 TYR N N 123.10 0.022 1 - 138 24 ILE H H 9.06 0.004 1 - 139 24 ILE HA H 3.68 0.001 1 - 140 24 ILE HB H 1.73 0.008 1 - 141 24 ILE HD1 H 0.58 0.007 1 - 142 24 ILE HG12 H 1.10 0.014 2 - 143 24 ILE HG13 H 1.84 0.000 2 - 144 24 ILE HG2 H 0.61 0.009 1 - 145 24 ILE N N 120.07 0.028 1 - 146 25 LEU H H 7.14 0.004 1 - 147 25 LEU HA H 3.72 0.007 1 - 148 25 LEU HB2 H 0.80 0.009 2 - 149 25 LEU HB3 H 1.61 0.014 2 - 150 25 LEU HD1 H 0.35 0.006 2 - 151 25 LEU HD2 H 0.69 0.005 2 - 152 25 LEU HG H 1.26 0.004 1 - 153 25 LEU N N 114.15 0.024 1 - 154 26 ASP H H 6.62 0.006 1 - 155 26 ASP HA H 4.16 0.015 1 - 156 26 ASP HB2 H 2.60 0.002 2 - 157 26 ASP HB3 H 2.81 0.007 2 - 158 26 ASP N N 116.03 0.014 1 - 159 27 ALA H H 7.95 0.003 1 - 160 27 ALA HA H 4.15 0.006 1 - 161 27 ALA HB H 1.55 0.010 1 - 162 27 ALA N N 122.45 0.015 1 - 163 28 ALA H H 8.59 0.008 1 - 164 28 ALA HA H 3.82 0.011 1 - 165 28 ALA HB H 1.34 0.006 1 - 166 28 ALA N N 121.99 0.078 1 - 167 29 GLU H H 8.40 0.011 1 - 168 29 GLU HA H 4.15 0.005 1 - 169 29 GLU HB2 H 2.17 0.002 2 - 170 29 GLU HB3 H 2.24 0.001 2 - 171 29 GLU HG2 H 1.93 0.004 2 - 172 29 GLU HG3 H 2.47 0.002 2 - 173 29 GLU N N 118.57 0.043 1 - 174 30 GLU H H 8.08 0.004 1 - 175 30 GLU HA H 3.97 0.008 1 - 176 30 GLU HB2 H 2.07 0.002 2 - 177 30 GLU HB3 H 2.07 0.001 2 - 178 30 GLU HG2 H 2.24 0.007 2 - 179 30 GLU HG3 H 2.34 0.003 2 - 180 30 GLU N N 121.70 0.022 1 - 181 31 ALA H H 7.34 0.003 1 - 182 31 ALA HA H 4.33 0.011 1 - 183 31 ALA HB H 1.50 0.005 1 - 184 31 ALA N N 118.50 0.032 1 - 185 32 GLY H H 7.78 0.004 1 - 186 32 GLY HA2 H 3.67 0.008 2 - 187 32 GLY HA3 H 4.12 0.012 2 - 188 32 GLY N N 105.85 0.032 1 - 189 33 LEU H H 7.99 0.002 1 - 190 33 LEU HA H 4.31 0.003 1 - 191 33 LEU HB2 H 1.18 0.003 2 - 192 33 LEU HB3 H 1.43 0.011 2 - 193 33 LEU HD1 H 0.71 0.003 2 - 194 33 LEU HD2 H 0.74 0.001 2 - 195 33 LEU HG H 1.49 0.002 1 - 196 33 LEU N N 120.77 0.015 1 - 197 34 ASP H H 8.45 0.005 1 - 198 34 ASP HA H 4.80 0.012 1 - 199 34 ASP HB2 H 2.42 0.005 2 - 200 34 ASP HB3 H 2.64 0.003 2 - 201 34 ASP N N 121.66 0.009 1 - 202 35 LEU H H 7.93 0.005 1 - 203 35 LEU HA H 4.52 0.007 1 - 204 35 LEU HB2 H 1.32 0.003 2 - 205 35 LEU HB3 H 1.84 0.004 2 - 206 35 LEU HD1 H 0.69 0.003 2 - 207 35 LEU HD2 H 0.87 0.006 2 - 208 35 LEU HG H 1.49 0.003 1 - 209 35 LEU N N 123.45 0.022 1 - 210 36 PRO HA H 4.23 0.006 1 - 211 36 PRO HB2 H 1.61 0.010 2 - 212 36 PRO HB3 H 1.89 0.001 2 - 213 36 PRO HD2 H 2.77 0.009 2 - 214 36 PRO HD3 H 2.98 0.001 2 - 215 36 PRO HG2 H 1.44 0.002 2 - 216 36 PRO HG3 H 1.70 0.009 2 - 217 37 TYR H H 7.50 0.004 1 - 218 37 TYR HA H 4.17 0.009 1 - 219 37 TYR HB2 H 2.61 0.010 2 - 220 37 TYR HB3 H 3.07 0.009 2 - 221 37 TYR HD1 H 6.84 0.006 3 - 222 37 TYR HD2 H 6.84 0.006 3 - 223 37 TYR HE1 H 6.81 0.014 3 - 224 37 TYR HE2 H 6.81 0.014 3 - 225 37 TYR N N 110.67 0.023 1 - 226 38 SER H H 8.58 0.005 1 - 227 38 SER HA H 4.16 0.004 1 - 228 38 SER HB2 H 3.67 0.002 2 - 229 38 SER HB3 H 3.70 0.015 2 - 230 38 SER N N 114.73 0.024 1 - 231 39 CYS H H 7.52 0.006 1 - 232 39 CYS HA H 4.32 0.012 1 - 233 39 CYS HB2 H 2.98 0.012 2 - 234 39 CYS HB3 H 3.13 0.002 2 - 235 39 CYS N N 125.07 0.022 1 - 236 40 ARG H H 9.84 0.006 1 - 237 40 ARG HA H 4.09 0.006 1 - 238 40 ARG HB2 H 1.36 0.007 2 - 239 40 ARG HB3 H 2.23 0.004 2 - 240 40 ARG HD2 H 2.52 0.000 2 - 241 40 ARG HD3 H 2.72 0.012 2 - 242 40 ARG HE H 7.04 0.004 1 - 243 40 ARG HG2 H 1.22 0.011 2 - 244 40 ARG HG3 H 1.27 0.002 2 - 245 40 ARG N N 126.59 0.023 1 - 246 40 ARG NE N 107.00 0.029 1 - 247 41 ALA H H 9.66 0.004 1 - 248 41 ALA HA H 4.54 0.004 1 - 249 41 ALA HB H 1.22 0.005 1 - 250 41 ALA N N 124.67 0.022 1 - 251 42 GLY H H 7.80 0.007 1 - 252 42 GLY HA2 H 3.75 0.007 2 - 253 42 GLY HA3 H 3.92 0.006 2 - 254 42 GLY N N 113.30 0.023 1 - 255 43 ALA H H 6.68 0.005 1 - 256 43 ALA HA H 4.68 0.009 1 - 257 43 ALA HB H 1.21 0.004 1 - 258 43 ALA N N 123.85 0.007 1 - 259 44 CYS H H 7.73 0.002 1 - 260 44 CYS HA H 3.85 0.003 1 - 261 44 CYS HB2 H 2.84 0.007 2 - 262 44 CYS HB3 H 2.92 0.008 2 - 263 44 CYS N N 126.36 0.012 1 - 264 45 SER H H 6.95 0.005 1 - 265 45 SER HA H 4.23 0.009 1 - 266 45 SER HB2 H 3.26 0.000 2 - 267 45 SER HB3 H 3.25 0.003 2 - 268 45 SER N N 102.64 0.008 1 - 269 46 THR H H 9.31 0.003 1 - 270 46 THR HA H 3.92 0.003 1 - 271 46 THR HB H 3.61 0.009 1 - 272 46 THR HG2 H 0.81 0.005 1 - 273 46 THR N N 123.12 0.009 1 - 274 47 CYS H H 7.05 0.007 1 - 275 47 CYS HA H 4.82 0.008 1 - 276 47 CYS HB2 H 2.69 0.005 2 - 277 47 CYS HB3 H 3.42 0.016 2 - 278 47 CYS N N 113.42 0.007 1 - 279 48 ALA H H 7.28 0.006 1 - 280 48 ALA HA H 4.78 0.009 1 - 281 48 ALA HB H 1.13 0.011 1 - 282 48 ALA N N 126.48 0.028 1 - 283 49 GLY H H 9.70 0.005 1 - 284 49 GLY HA2 H 3.21 0.004 2 - 285 49 GLY HA3 H 4.73 0.018 2 - 286 49 GLY N N 111.65 0.009 1 - 287 50 LYS H H 9.38 0.004 1 - 288 50 LYS HA H 4.74 0.004 1 - 289 50 LYS HB2 H 1.56 0.004 2 - 290 50 LYS HB3 H 1.57 0.006 2 - 291 50 LYS HD2 H 1.20 0.000 2 - 292 50 LYS HD3 H 1.20 0.004 2 - 293 50 LYS HE2 H 2.45 0.000 2 - 294 50 LYS HE3 H 2.52 0.000 2 - 295 50 LYS HG2 H 0.35 0.002 2 - 296 50 LYS HG3 H 0.69 0.004 2 - 297 50 LYS N N 121.36 0.021 1 - 298 51 ILE H H 9.57 0.004 1 - 299 51 ILE HA H 4.51 0.006 1 - 300 51 ILE HB H 1.37 0.005 1 - 301 51 ILE HD1 H 0.50 0.006 1 - 302 51 ILE HG12 H 0.60 0.002 2 - 303 51 ILE HG13 H 1.58 0.003 2 - 304 51 ILE HG2 H 0.70 0.006 1 - 305 51 ILE N N 128.36 0.015 1 - 306 52 THR H H 8.58 0.004 1 - 307 52 THR HA H 4.33 0.004 1 - 308 52 THR HB H 4.18 0.004 1 - 309 52 THR HG2 H 0.85 0.007 1 - 310 52 THR N N 117.60 0.029 1 - 311 53 ALA H H 7.56 0.006 1 - 312 53 ALA HA H 4.36 0.008 1 - 313 53 ALA HB H 1.26 0.002 1 - 314 53 ALA N N 123.54 0.008 1 - 315 54 GLY H H 8.46 0.002 1 - 316 54 GLY HA2 H 3.55 0.001 2 - 317 54 GLY HA3 H 4.38 0.006 2 - 318 54 GLY N N 107.50 0.022 1 - 319 55 SER H H 7.61 0.002 1 - 320 55 SER HA H 4.59 0.006 1 - 321 55 SER HB2 H 3.40 0.010 2 - 322 55 SER HB3 H 3.52 0.000 2 - 323 55 SER N N 111.06 0.008 1 - 324 56 VAL H H 8.22 0.007 1 - 325 56 VAL HA H 4.95 0.005 1 - 326 56 VAL HB H 1.83 0.004 1 - 327 56 VAL HG1 H 0.54 0.014 2 - 328 56 VAL HG2 H 0.61 0.005 2 - 329 56 VAL N N 109.34 0.048 1 - 330 57 ASP H H 9.47 0.006 1 - 331 57 ASP HA H 4.86 0.003 1 - 332 57 ASP HB2 H 2.54 0.005 2 - 333 57 ASP HB3 H 2.90 0.002 2 - 334 57 ASP N N 119.69 0.011 1 - 335 58 GLN H H 9.13 0.003 1 - 336 58 GLN HA H 5.46 0.006 1 - 337 58 GLN HB2 H 1.21 0.001 2 - 338 58 GLN HB3 H 2.25 0.003 2 - 339 58 GLN HE21 H 6.71 0.004 2 - 340 58 GLN HE22 H 7.01 0.003 2 - 341 58 GLN HG2 H 2.10 0.006 2 - 342 58 GLN HG3 H 2.28 0.004 2 - 343 58 GLN N N 123.18 0.029 1 - 344 58 GLN NE2 N 107.76 0.023 1 - 345 59 SER H H 8.28 0.003 1 - 346 59 SER HA H 4.09 0.008 1 - 347 59 SER HB2 H 3.92 0.000 2 - 348 59 SER HB3 H 3.95 0.014 2 - 349 59 SER N N 116.72 0.018 1 - 350 60 ASP H H 8.68 0.004 1 - 351 60 ASP HA H 4.62 0.005 1 - 352 60 ASP HB2 H 2.46 0.005 2 - 353 60 ASP HB3 H 2.76 0.002 2 - 354 60 ASP N N 118.26 0.015 1 - 355 61 GLN H H 8.39 0.004 1 - 356 61 GLN HA H 4.26 0.001 1 - 357 61 GLN HB2 H 3.04 0.002 2 - 358 61 GLN HB3 H 3.04 0.002 2 - 359 61 GLN HE21 H 6.79 0.003 2 - 360 61 GLN HE22 H 7.32 0.005 2 - 361 61 GLN HG2 H 2.71 0.006 2 - 362 61 GLN HG3 H 2.72 0.001 2 - 363 61 GLN N N 121.93 0.036 1 - 364 61 GLN NE2 N 110.67 0.023 1 - 365 62 SER H H 8.97 0.003 1 - 366 62 SER HB2 H 3.56 0.004 2 - 367 62 SER HB3 H 3.82 0.011 2 - 368 62 SER N N 114.13 0.011 1 - 369 63 PHE H H 7.58 0.003 1 - 370 63 PHE HA H 4.25 0.004 1 - 371 63 PHE HB2 H 2.67 0.003 2 - 372 63 PHE HB3 H 2.76 0.010 2 - 373 63 PHE HD1 H 6.73 0.004 3 - 374 63 PHE HD2 H 6.73 0.004 3 - 375 63 PHE HE1 H 7.16 0.000 3 - 376 63 PHE HE2 H 7.16 0.000 3 - 377 63 PHE HZ H 7.05 0.001 1 - 378 63 PHE N N 122.42 0.029 1 - 379 64 LEU H H 10.34 0.005 1 - 380 64 LEU HA H 4.19 0.005 1 - 381 64 LEU HB2 H 1.17 0.006 2 - 382 64 LEU HB3 H 1.55 0.006 2 - 383 64 LEU HD1 H 0.54 0.004 2 - 384 64 LEU HD2 H 0.61 0.008 2 - 385 64 LEU HG H 1.64 0.009 1 - 386 64 LEU N N 120.50 0.057 1 - 387 65 ASP H H 8.60 0.006 1 - 388 65 ASP HA H 4.48 0.003 1 - 389 65 ASP HB2 H 2.46 0.002 2 - 390 65 ASP HB3 H 2.99 0.004 2 - 391 65 ASP N N 121.90 0.070 1 - 392 66 ASP H H 8.24 0.002 1 - 393 66 ASP HA H 4.17 0.005 1 - 394 66 ASP HB2 H 2.43 0.008 2 - 395 66 ASP HB3 H 2.57 0.009 2 - 396 66 ASP N N 115.86 0.020 1 - 397 67 ASP H H 8.05 0.004 1 - 398 67 ASP HA H 4.28 0.010 1 - 399 67 ASP HB2 H 2.50 0.014 2 - 400 67 ASP HB3 H 2.68 0.006 2 - 401 67 ASP N N 120.38 0.013 1 - 402 68 GLN H H 8.60 0.006 1 - 403 68 GLN HA H 4.12 0.000 1 - 404 68 GLN HB2 H 2.37 0.016 2 - 405 68 GLN HB3 H 2.35 0.005 2 - 406 68 GLN HE21 H 6.33 0.003 2 - 407 68 GLN HE22 H 7.29 0.006 2 - 408 68 GLN HG2 H 2.04 0.006 2 - 409 68 GLN HG3 H 2.61 0.012 2 - 410 68 GLN N N 122.28 0.152 1 - 411 68 GLN NE2 N 110.76 0.020 1 - 412 69 ILE H H 8.30 0.004 1 - 413 69 ILE HA H 3.85 0.014 1 - 414 69 ILE HB H 1.88 0.003 1 - 415 69 ILE HD1 H 0.61 0.006 1 - 416 69 ILE HG12 H 0.91 0.001 2 - 417 69 ILE HG13 H 1.50 0.002 2 - 418 69 ILE HG2 H 0.83 0.015 1 - 419 69 ILE N N 120.12 0.021 1 - 420 70 GLU H H 8.33 0.005 1 - 421 70 GLU HA H 3.93 0.003 1 - 422 70 GLU HB2 H 2.06 0.005 2 - 423 70 GLU HB3 H 2.09 0.000 2 - 424 70 GLU HG2 H 2.22 0.010 2 - 425 70 GLU HG3 H 2.27 0.000 2 - 426 70 GLU N N 123.03 0.018 1 - 427 71 ALA H H 7.56 0.003 1 - 428 71 ALA HA H 4.16 0.004 1 - 429 71 ALA HB H 1.56 0.002 1 - 430 71 ALA N N 118.47 0.026 1 - 431 72 GLY H H 7.62 0.004 1 - 432 72 GLY HA2 H 3.58 0.007 2 - 433 72 GLY HA3 H 4.08 0.011 2 - 434 72 GLY N N 102.93 0.019 1 - 435 73 TYR H H 7.83 0.006 1 - 436 73 TYR HA H 4.87 0.012 1 - 437 73 TYR HB2 H 2.48 0.006 2 - 438 73 TYR HB3 H 2.65 0.006 2 - 439 73 TYR HD1 H 7.16 0.006 3 - 440 73 TYR HD2 H 7.16 0.006 3 - 441 73 TYR HE1 H 6.59 0.003 3 - 442 73 TYR HE2 H 6.59 0.003 3 - 443 73 TYR N N 118.02 0.010 1 - 444 74 VAL H H 8.56 0.003 1 - 445 74 VAL HA H 4.80 0.011 1 - 446 74 VAL HB H 1.54 0.007 1 - 447 74 VAL HG1 H 0.43 0.004 2 - 448 74 VAL HG2 H 0.50 0.013 2 - 449 74 VAL N N 115.98 0.018 1 - 450 75 LEU H H 8.13 0.004 1 - 451 75 LEU HA H 4.58 0.008 1 - 452 75 LEU HB2 H 1.18 0.009 2 - 453 75 LEU HB3 H 1.68 0.007 2 - 454 75 LEU HD1 H 0.81 0.011 2 - 455 75 LEU HD2 H 1.40 0.008 2 - 456 75 LEU HG H 1.65 0.012 1 - 457 75 LEU N N 125.58 0.019 1 - 458 76 THR H H 6.73 0.007 1 - 459 76 THR HA H 3.38 0.005 1 - 460 76 THR HB H 3.75 0.005 1 - 461 76 THR HG2 H 1.08 0.002 1 - 462 76 THR N N 114.74 0.027 1 - 463 77 CYS H H 8.56 0.003 1 - 464 77 CYS HA H 4.22 0.005 1 - 465 77 CYS HB2 H 2.20 0.006 2 - 466 77 CYS HB3 H 2.69 0.008 2 - 467 77 CYS N N 118.01 0.022 1 - 468 78 VAL H H 6.71 0.004 1 - 469 78 VAL HA H 2.95 0.005 1 - 470 78 VAL HB H 2.13 0.006 1 - 471 78 VAL HG1 H 0.29 0.005 2 - 472 78 VAL HG2 H 0.48 0.007 2 - 473 78 VAL N N 111.31 0.012 1 - 474 79 ALA H H 6.17 0.007 1 - 475 79 ALA HA H 4.92 0.010 1 - 476 79 ALA HB H 0.84 0.006 1 - 477 79 ALA N N 120.46 0.019 1 - 478 80 TYR H H 8.92 0.004 1 - 479 80 TYR HA H 5.29 0.004 1 - 480 80 TYR HB2 H 2.66 0.006 2 - 481 80 TYR HB3 H 3.01 0.007 2 - 482 80 TYR HD1 H 6.20 0.013 3 - 483 80 TYR HD2 H 6.20 0.013 3 - 484 80 TYR HE1 H 6.87 0.004 3 - 485 80 TYR HE2 H 6.87 0.004 3 - 486 80 TYR N N 122.27 0.077 1 - 487 81 PRO HA H 4.27 0.000 1 - 488 81 PRO HB2 H 1.85 0.001 2 - 489 81 PRO HB3 H 3.06 0.010 2 - 490 81 PRO HG2 H 2.13 0.000 2 - 491 81 PRO HG3 H 2.71 0.001 2 - 492 82 THR H H 8.25 0.004 1 - 493 82 THR HA H 4.20 0.004 1 - 494 82 THR HB H 4.30 0.006 1 - 495 82 THR HG2 H 0.97 0.002 1 - 496 82 THR N N 109.34 0.056 1 - 497 83 SER H H 7.49 0.005 1 - 498 83 SER HA H 3.31 0.006 1 - 499 83 SER HB2 H 3.56 0.002 2 - 500 83 SER HB3 H 3.86 0.003 2 - 501 83 SER N N 115.00 0.007 1 - 502 84 ASP H H 8.44 0.005 1 - 503 84 ASP HA H 4.99 0.007 1 - 504 84 ASP HB2 H 2.43 0.002 2 - 505 84 ASP HB3 H 2.87 0.002 2 - 506 84 ASP N N 119.09 0.009 1 - 507 85 CYS H H 8.60 0.002 1 - 508 85 CYS HA H 4.99 0.006 1 - 509 85 CYS HB2 H 2.81 0.007 2 - 510 85 CYS HB3 H 2.86 0.008 2 - 511 85 CYS N N 119.93 0.024 1 - 512 86 THR H H 8.34 0.005 1 - 513 86 THR HA H 5.30 0.008 1 - 514 86 THR HB H 3.83 0.005 1 - 515 86 THR HG2 H 0.95 0.005 1 - 516 86 THR N N 116.46 0.017 1 - 517 87 ILE H H 9.21 0.003 1 - 518 87 ILE HA H 4.68 0.006 1 - 519 87 ILE HB H 1.46 0.008 1 - 520 87 ILE HD1 H 0.52 0.008 1 - 521 87 ILE HG12 H 0.70 0.009 2 - 522 87 ILE HG13 H 1.27 0.006 2 - 523 87 ILE HG2 H 0.33 0.005 1 - 524 87 ILE N N 125.50 0.008 1 - 525 88 GLU H H 9.30 0.005 1 - 526 88 GLU HA H 5.06 0.005 1 - 527 88 GLU HB2 H 1.96 0.007 2 - 528 88 GLU HB3 H 1.96 0.002 2 - 529 88 GLU HG2 H 2.03 0.004 2 - 530 88 GLU HG3 H 2.26 0.004 2 - 531 88 GLU N N 126.21 0.012 1 - 532 89 THR H H 8.25 0.004 1 - 533 89 THR HA H 4.39 0.006 1 - 534 89 THR HB H 4.61 0.008 1 - 535 89 THR HG2 H 0.95 0.008 1 - 536 89 THR N N 114.45 0.016 1 - 537 90 HIS H H 9.25 0.003 1 - 538 90 HIS HA H 4.45 0.010 1 - 539 90 HIS HB2 H 3.18 0.002 2 - 540 90 HIS HB3 H 3.19 0.003 2 - 541 90 HIS HD1 H 7.06 0.000 1 - 542 90 HIS HE1 H 7.66 0.000 1 - 543 90 HIS N N 112.54 0.018 1 - 544 91 LYS H H 7.34 0.003 1 - 545 91 LYS HA H 4.63 0.006 1 - 546 91 LYS HB2 H 1.09 0.006 2 - 547 91 LYS HB3 H 2.26 0.006 2 - 548 91 LYS HD2 H 1.27 0.003 2 - 549 91 LYS HD3 H 1.58 0.003 2 - 550 91 LYS HE2 H 2.77 0.002 2 - 551 91 LYS HE3 H 2.94 0.001 2 - 552 91 LYS HG2 H 1.15 0.006 2 - 553 91 LYS HG3 H 1.28 0.001 2 - 554 91 LYS N N 113.05 0.007 1 - 555 92 GLU H H 8.31 0.004 1 - 556 92 GLU HA H 3.52 0.006 1 - 557 92 GLU HB2 H 1.83 0.014 2 - 558 92 GLU HB3 H 1.93 0.005 2 - 559 92 GLU HG2 H 2.03 0.004 2 - 560 92 GLU HG3 H 2.24 0.002 2 - 561 92 GLU N N 121.09 0.073 1 - 562 93 GLU H H 8.54 0.007 1 - 563 93 GLU HA H 3.71 0.006 1 - 564 93 GLU HB2 H 1.91 0.007 2 - 565 93 GLU HB3 H 1.95 0.000 2 - 566 93 GLU HG2 H 2.15 0.000 2 - 567 93 GLU HG3 H 2.20 0.007 2 - 568 93 GLU N N 112.44 0.026 1 - 569 94 ASP H H 7.76 0.003 1 - 570 94 ASP HA H 4.24 0.003 1 - 571 94 ASP HB2 H 2.68 0.007 2 - 572 94 ASP HB3 H 2.80 0.006 2 - 573 94 ASP N N 118.47 0.028 1 - 574 95 LEU H H 7.61 0.005 1 - 575 95 LEU HA H 3.80 0.007 1 - 576 95 LEU HB2 H 1.12 0.006 2 - 577 95 LEU HB3 H 1.51 0.002 2 - 578 95 LEU HD1 H -0.16 0.008 2 - 579 95 LEU HD2 H 0.47 0.003 2 - 580 95 LEU HG H 1.06 0.015 1 - 581 95 LEU N N 116.95 0.086 1 - 582 96 TYR H H 6.92 0.003 1 - 583 96 TYR HA H 4.24 0.003 1 - 584 96 TYR HB2 H 2.63 0.001 2 - 585 96 TYR HB3 H 3.02 0.003 2 - 586 96 TYR HD1 H 6.99 0.000 3 - 587 96 TYR HD2 H 6.99 0.000 3 - 588 96 TYR HE1 H 6.64 0.002 3 - 589 96 TYR HE2 H 6.64 0.002 3 - 590 96 TYR N N 123.00 0.008 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr16049.str.corr b/train_model/shifts/bmr16049.str.corr deleted file mode 100644 index 3621e85..0000000 --- a/train_model/shifts/bmr16049.str.corr +++ /dev/null @@ -1,2015 +0,0 @@ -data_16049 - -#Corrected using PDB structure: 1FDQA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 59 N HA 5.91 5.16 -# 61 E HA 5.09 5.83 -#115 M HA 5.73 4.86 -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -# 62 I N 118.40 129.21 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#0.04 -0.35 -0.04 N/A -1.48 -0.18 -# -#bmr16049.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr16049.str file): -#HA CA CB CO N HN -#N/A -0.20 -0.20 N/A -1.48 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 +/-0.13 +/-0.16 N/A +/-0.36 +/-0.05 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.904 0.970 0.996 N/A 0.872 0.718 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.143 0.767 0.881 N/A 2.029 0.306 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -human brain-type fatty acid binding protein (hb-FABP bound to linoleic acid (LNA)) -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Oeemig Jesper S. . - 2 Jorgensen Mathilde L. . - 3 Hansen Mikka S. . - 4 Petersen Evamaria I. . - 5 Duroux Laurent P. . - 6 Wimmer Reinhard . . - - stop_ - - _BMRB_accession_number 16049 - _BMRB_flat_file_name bmr16049.str - _Entry_type new - _Submission_date 2008-12-01 - _Accession_date 2008-12-01 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details '1H, 15N and 13C assignments' - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 863 - '13C chemical shifts' 388 - '15N chemical shifts' 141 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2009-03-11 original author . - - stop_ - - loop_ - _Related_BMRB_accession_number - _Relationship - - 16042 'human brain-type fatty acid binding protein (hb-FABP)' - 16046 'human brain-type fatty acid binding protein (hb-FABP bound to docosahexaenoic acid (DHA))' - 16047 'human brain-type fatty acid binding protein (hb-FABP bound to elaidic acid)' - 16048 'human brain-type fatty acid binding protein (hb-FABP bound to oleic acid (OLA))' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title -; -Backbone and Sidechain 1H, 13C and 15N Resonance Assignments of the Human -Brain-Type Fatty Acid Binding Protein in its apo form and the holo forms binding -to DHA, oleic acid, linoleic acid and elaidic acid -; - _Citation_status published - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Oeemig Jesper S. . - 2 Jorgensen Mathilde L. . - 3 Hansen Mikka S. . - 4 Petersen Evamaria I. . - 5 Duroux Laurent P. . - 6 Wimmer Reinhard . . - - stop_ - - _Journal_abbreviation 'Biomol. NMR Assignments' - _Journal_volume . - _Journal_issue . - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first . - _Page_last . - _Year . - _Details . - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name EIC-hb-FABP - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - hb-FABP $hb-FABP - 'LINOLEIC ACID' $EIC - - stop_ - - _System_molecular_weight . - _System_physical_state native - _System_oligomer_state complex - _System_paramagnetic no - _System_thiol_state . - _Database_query_date . - _Details . - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_hb-FABP - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common hb-FABP - _Molecular_mass . - _Mol_thiol_state 'not present' - _Details . - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 131 - _Mol_residue_sequence -; -VEAFCATWKLTNSQNFDEYM -KALGVGFATRQVGNVTKPTV -IISQEGDKVVIRTLSTFKNT -EISFQLGEEFDETTADDRNC -KSVVSLDGDKLVHIQKWDGK -ETNFVREIKDGKMVMTLTFG -DVVAVRHYEKA -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 VAL 2 GLU 3 ALA 4 PHE 5 CYS - 6 ALA 7 THR 8 TRP 9 LYS 10 LEU - 11 THR 12 ASN 13 SER 14 GLN 15 ASN - 16 PHE 17 ASP 18 GLU 19 TYR 20 MET - 21 LYS 22 ALA 23 LEU 24 GLY 25 VAL - 26 GLY 27 PHE 28 ALA 29 THR 30 ARG - 31 GLN 32 VAL 33 GLY 34 ASN 35 VAL - 36 THR 37 LYS 38 PRO 39 THR 40 VAL - 41 ILE 42 ILE 43 SER 44 GLN 45 GLU - 46 GLY 47 ASP 48 LYS 49 VAL 50 VAL - 51 ILE 52 ARG 53 THR 54 LEU 55 SER - 56 THR 57 PHE 58 LYS 59 ASN 60 THR - 61 GLU 62 ILE 63 SER 64 PHE 65 GLN - 66 LEU 67 GLY 68 GLU 69 GLU 70 PHE - 71 ASP 72 GLU 73 THR 74 THR 75 ALA - 76 ASP 77 ASP 78 ARG 79 ASN 80 CYS - 81 LYS 82 SER 83 VAL 84 VAL 85 SER - 86 LEU 87 ASP 88 GLY 89 ASP 90 LYS - 91 LEU 92 VAL 93 HIS 94 ILE 95 GLN - 96 LYS 97 TRP 98 ASP 99 GLY 100 LYS - 101 GLU 102 THR 103 ASN 104 PHE 105 VAL - 106 ARG 107 GLU 108 ILE 109 LYS 110 ASP - 111 GLY 112 LYS 113 MET 114 VAL 115 MET - 116 THR 117 LEU 118 THR 119 PHE 120 GLY - 121 ASP 122 VAL 123 VAL 124 ALA 125 VAL - 126 ARG 127 HIS 128 TYR 129 GLU 130 LYS - 131 ALA - - stop_ - - _Sequence_homology_query_date 2009-03-14 - _Sequence_homology_query_revised_last_date 2009-03-14 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - BMRB 16042 hb-FABP 100.00 131 100.00 100.00 5.57e-71 - BMRB 16046 hb-FABP 100.00 131 100.00 100.00 5.57e-71 - BMRB 16047 hb-FABP 100.00 131 100.00 100.00 5.57e-71 - BMRB 16048 hb-FABP 100.00 131 100.00 100.00 5.57e-71 - BMRB 5320 "brain-type fatty acid binding protein" 100.00 131 100.00 100.00 5.57e-71 - PDB 1FDQ "Crystal Structure Of Human Brain Fatty Acid Binding Protein" 100.00 131 100.00 100.00 5.57e-71 - PDB 1FE3 "Crystal Structure Of Human Brain Fatty Acid Binding Protein Oleic Acid" 100.00 131 100.00 100.00 5.57e-71 - PDB 1JJX "Solution Structure Of Recombinant Human Brain-Type Fatty Acid Binding Protein" 99.24 131 100.00 100.00 1.81e-70 - DBJ BAA23324 "fatty acid binding protein [Homo sapiens]" 100.00 132 99.24 100.00 2.03e-70 - DBJ BAA23645 "B-FABP [Homo sapiens]" 100.00 132 100.00 100.00 5.17e-71 - DBJ BAD92052 "Hypothetical protein DKFZp547J2313 variant [Homo sapiens]" 61.83 103 100.00 100.00 2.76e-40 - DBJ BAF82525 "unnamed protein product [Homo sapiens]" 87.79 166 100.00 100.00 5.45e-62 - DBJ BAG34808 "unnamed protein product [Homo sapiens]" 100.00 132 100.00 100.00 5.17e-71 - EMBL CAA05773 "hB-FABP [Homo sapiens]" 100.00 132 100.00 100.00 5.17e-71 - EMBL CAC21646 "hypothetical protein [Homo sapiens]" 87.79 166 100.00 100.00 5.45e-62 - EMBL CAG33338 "FABP7 [Homo sapiens]" 100.00 132 99.24 100.00 9.58e-71 - EMBL CAI15448 "fatty acid binding protein 7, brain [Homo sapiens]" 87.79 166 100.00 100.00 5.45e-62 - EMBL CAI15449 "fatty acid binding protein 7, brain [Homo sapiens]" 100.00 132 100.00 100.00 5.17e-71 - GenBank AAB87141 "fatty acid binding protein [Homo sapiens]" 100.00 132 100.00 100.00 5.17e-71 - GenBank AAD00507 "mammary derived growth inhibitor related [Homo sapiens]" 100.00 132 100.00 100.00 5.17e-71 - GenBank AAH12299 "Fatty acid binding protein 7, brain [Homo sapiens]" 100.00 132 100.00 100.00 5.17e-71 - GenBank ABM82363 "fatty acid binding protein 7, brain [synthetic construct]" 100.00 132 100.00 100.00 5.17e-71 - GenBank ABM85539 "fatty acid binding protein 7, brain [synthetic construct]" 100.00 132 100.00 100.00 5.17e-71 - REF NP_001437 "fatty acid binding protein 7, brain [Homo sapiens]" 100.00 132 100.00 100.00 5.17e-71 - REF XP_527495 "PREDICTED: fatty acid binding protein 7, brain [Pan troglodytes]" 100.00 132 99.24 100.00 2.03e-70 - SWISS-PROT O15540 "RecName: Full=Fatty acid-binding protein, brain; AltName: Full=B-FABP; AltName: Full=Fatty acid-binding protein 7; AltName: Full=Brain lipid-binding protein; Short=BLBP; AltName: Full=Mammary-derived growth inhibitor related" 100.00 132 100.00 100.00 5.17e-71 - - stop_ - -save_ - - - ############# - # Ligands # - ############# - -save_EIC - _Saveframe_category ligand - - _Mol_type non-polymer - _Name_common "EIC (LINOLEIC ACID)" - _BMRB_code . - _PDB_code EIC - _Molecular_mass 280.445 - _Mol_charge 0 - _Mol_paramagnetic . - _Mol_aromatic no - _Details -; -Information obtained from PDB's Chemical Component Dictionary -at http://wwpdb-remediation.rutgers.edu/downloads.html -Downloaded on Fri Feb 15 18:48:39 2008 -; - - loop_ - _Atom_name - _PDB_atom_name - _Atom_type - _Atom_chirality - _Atom_charge - _Atom_oxidation_number - _Atom_unpaired_electrons - - C1 C1 C N 0 . ? - C2 C2 C N 0 . ? - C3 C3 C N 0 . ? - C4 C4 C N 0 . ? - C5 C5 C N 0 . ? - C6 C6 C N 0 . ? - C7 C7 C N 0 . ? - C8 C8 C N 0 . ? - C9 C9 C N 0 . ? - C10 C10 C N 0 . ? - C11 C11 C N 0 . ? - C12 C12 C N 0 . ? - C13 C13 C N 0 . ? - C14 C14 C N 0 . ? - C15 C15 C N 0 . ? - C16 C16 C N 0 . ? - C17 C17 C N 0 . ? - C18 C18 C N 0 . ? - O1 O1 O N 0 . ? - O2 O2 O N 0 . ? - H21 H21 H N 0 . ? - H22 H22 H N 0 . ? - H31 H31 H N 0 . ? - H32 H32 H N 0 . ? - H41 H41 H N 0 . ? - H42 H42 H N 0 . ? - H51 H51 H N 0 . ? - H52 H52 H N 0 . ? - H61 H61 H N 0 . ? - H62 H62 H N 0 . ? - H71 H71 H N 0 . ? - H72 H72 H N 0 . ? - H81 H81 H N 0 . ? - H82 H82 H N 0 . ? - H91 H91 H N 0 . ? - H1O1 H1O1 H N 0 . ? - H111 H111 H N 0 . ? - H112 H112 H N 0 . ? - H121 H121 H N 0 . ? - H131 H131 H N 0 . ? - H141 H141 H N 0 . ? - H142 H142 H N 0 . ? - H151 H151 H N 0 . ? - H152 H152 H N 0 . ? - H161 H161 H N 0 . ? - H162 H162 H N 0 . ? - H171 H171 H N 0 . ? - H172 H172 H N 0 . ? - H181 H181 H N 0 . ? - H182 H182 H N 0 . ? - H183 H183 H N 0 . ? - HO2 HO2 H N 0 . ? - - stop_ - - loop_ - _Bond_order - _Bond_atom_one_atom_name - _Bond_atom_two_atom_name - _PDB_bond_atom_one_atom_name - _PDB_bond_atom_two_atom_name - - SING C1 C2 C1 C2 - DOUB C1 O1 C1 O1 - SING C1 O2 C1 O2 - SING C2 C3 C2 C3 - SING C2 H21 C2 H21 - SING C2 H22 C2 H22 - SING C3 C4 C3 C4 - SING C3 H31 C3 H31 - SING C3 H32 C3 H32 - SING C4 C5 C4 C5 - SING C4 H41 C4 H41 - SING C4 H42 C4 H42 - SING C5 C6 C5 C6 - SING C5 H51 C5 H51 - SING C5 H52 C5 H52 - SING C6 C7 C6 C7 - SING C6 H61 C6 H61 - SING C6 H62 C6 H62 - SING C7 C8 C7 C8 - SING C7 H71 C7 H71 - SING C7 H72 C7 H72 - SING C8 C9 C8 C9 - SING C8 H81 C8 H81 - SING C8 H82 C8 H82 - DOUB C9 C10 C9 C10 - SING C9 H91 C9 H91 - SING C10 C11 C10 C11 - SING C10 H1O1 C10 H1O1 - SING C11 C12 C11 C12 - SING C11 H111 C11 H111 - SING C11 H112 C11 H112 - DOUB C12 C13 C12 C13 - SING C12 H121 C12 H121 - SING C13 C14 C13 C14 - SING C13 H131 C13 H131 - SING C14 C15 C14 C15 - SING C14 H141 C14 H141 - SING C14 H142 C14 H142 - SING C15 C16 C15 C16 - SING C15 H151 C15 H151 - SING C15 H152 C15 H152 - SING C16 C17 C16 C17 - SING C16 H161 C16 H161 - SING C16 H162 C16 H162 - SING C17 C18 C17 C18 - SING C17 H171 C17 H171 - SING C17 H172 C17 H172 - SING C18 H181 C18 H181 - SING C18 H182 C18 H182 - SING C18 H183 C18 H183 - SING O2 HO2 O2 HO2 - - stop_ - - _Mol_thiol_state . - _Sequence_homology_query_date . - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $hb-FABP Human 9606 Eukaryota Metazoa Homo sapiens - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $hb-FABP 'recombinant technology' . Escherichia coli BL21 pET11a - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $hb-FABP 0.85 mM '[U-98% 13C; U-98% 15N]' - D2O 5 % 'natural abundance' - H2O 95 % 'natural abundance' - DSS 1 mM 'natural abundance' - TRIS 10 mM 'natural abundance' - $EIC 7.2 mM '[U-95% 13C]' - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_CARA - _Saveframe_category software - - _Name CARA - _Version 1.5.5 - - loop_ - _Vendor - _Address - _Electronic_address - - CARA . . - - stop_ - - loop_ - _Task - - 'chemical shift assignment' - - stop_ - - _Details . - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 800 - _Details . - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_2D_1H-15N_HSQC_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $sample_1 - -save_ - - -save_2D_1H-13C_HSQC_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-13C HSQC' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCA_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCA' - _Sample_label $sample_1 - -save_ - - -save_3D_HBHA(CO)NH_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HBHA(CO)NH' - _Sample_label $sample_1 - -save_ - - -save_3D_HCCH-TOCSY_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HCCH-TOCSY' - _Sample_label $sample_1 - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 298.1 0.1 K - pH 7.4 0.05 pH - pressure 1 . atm - 'ionic strength' 0.01 . M - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 - DSS C 13 'methyl protons' ppm 0.00 n/a indirect . . . 0.251449530 - DSS N 15 'methyl protons' ppm 0.00 n/a indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique (geminal atoms and geminal methyl # -# groups with identical chemical shifts # -# are assumed to be assigned to # -# stereospecific atoms) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. Tyr HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons or Trp HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Software_label - - $CARA - - stop_ - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name hb-FABP - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 VAL HA H 4.12 0.01 1 - 2 1 VAL HB H 2.18 0.01 1 - 3 1 VAL HG1 H 0.85 0.01 2 - 4 1 VAL HG2 H 0.77 0.01 2 - 5 1 VAL CA C 63.66 0.1 1 - 6 1 VAL CB C 31.76 0.1 1 - 7 1 VAL CG1 C 21.82 0.1 2 - 8 2 GLU H H 9.47 0.01 1 - 9 2 GLU HA H 4.09 0.01 1 - 10 2 GLU HB2 H 2.00 0.01 2 - 11 2 GLU HB3 H 1.99 0.01 2 - 12 2 GLU HG2 H 2.36 0.01 2 - 13 2 GLU HG3 H 2.31 0.01 2 - 14 2 GLU CA C 60.94 0.1 1 - 15 2 GLU CB C 28.51 0.1 1 - 16 2 GLU CG C 36.59 0.1 1 - 17 2 GLU N N 121.18 0.1 1 - 18 3 ALA H H 8.03 0.01 1 - 19 3 ALA HA H 3.98 0.01 1 - 20 3 ALA HB H 1.12 0.01 1 - 21 3 ALA CA C 54.36 0.1 1 - 22 3 ALA CB C 18.51 0.1 1 - 23 3 ALA N N 120.29 0.1 1 - 24 4 PHE H H 7.99 0.01 1 - 25 4 PHE HA H 4.31 0.01 1 - 26 4 PHE HB2 H 2.95 0.01 2 - 27 4 PHE HB3 H 3.19 0.01 2 - 28 4 PHE CA C 59.52 0.1 1 - 29 4 PHE CB C 39.80 0.1 1 - 30 4 PHE N N 110.45 0.1 1 - 31 5 CYS H H 7.43 0.01 1 - 32 5 CYS HA H 4.46 0.01 1 - 33 5 CYS HB2 H 3.24 0.01 2 - 34 5 CYS HB3 H 2.66 0.01 2 - 35 5 CYS CA C 60.89 0.1 1 - 36 5 CYS CB C 26.51 0.1 1 - 37 5 CYS N N 115.88 0.1 1 - 38 6 ALA H H 8.40 0.01 1 - 39 6 ALA HA H 4.13 0.01 1 - 40 6 ALA HB H 0.58 0.01 1 - 41 6 ALA CA C 50.73 0.1 1 - 42 6 ALA CB C 19.36 0.1 1 - 43 6 ALA N N 128.67 0.1 1 - 44 7 THR H H 7.85 0.01 1 - 45 7 THR HA H 4.58 0.01 1 - 46 7 THR HB H 3.85 0.01 1 - 47 7 THR HG2 H 0.95 0.01 1 - 48 7 THR CA C 63.14 0.1 1 - 49 7 THR CB C 68.82 0.1 1 - 50 7 THR CG2 C 21.61 0.1 1 - 51 7 THR N N 114.81 0.1 1 - 52 8 TRP H H 9.70 0.01 1 - 53 8 TRP HA H 5.21 0.01 1 - 54 8 TRP HB2 H 3.12 0.01 2 - 55 8 TRP HB3 H 3.12 0.01 2 - 56 8 TRP HE1 H 10.04 0.01 1 - 57 8 TRP CA C 55.13 0.1 1 - 58 8 TRP CB C 32.17 0.1 1 - 59 8 TRP N N 127.02 0.1 1 - 60 8 TRP NE1 N 129.93 0.1 1 - 61 9 LYS H H 9.81 0.01 1 - 62 9 LYS HA H 5.31 0.01 1 - 63 9 LYS HB2 H 1.73 0.01 2 - 64 9 LYS HB3 H 1.84 0.01 2 - 65 9 LYS HD2 H 1.62 0.01 2 - 66 9 LYS HD3 H 1.62 0.01 2 - 67 9 LYS HE2 H 2.85 0.01 2 - 68 9 LYS HE3 H 2.85 0.01 2 - 69 9 LYS HG2 H 1.48 0.01 2 - 70 9 LYS HG3 H 1.33 0.01 2 - 71 9 LYS CA C 54.48 0.1 1 - 72 9 LYS CB C 35.60 0.1 1 - 73 9 LYS CD C 29.37 0.1 1 - 74 9 LYS CE C 42.08 0.1 1 - 75 9 LYS CG C 24.83 0.1 1 - 76 9 LYS N N 120.33 0.1 1 - 77 10 LEU H H 7.76 0.01 1 - 78 10 LEU HA H 3.81 0.01 1 - 79 10 LEU HB2 H 1.47 0.01 2 - 80 10 LEU HB3 H 1.18 0.01 2 - 81 10 LEU HD1 H 0.75 0.01 2 - 82 10 LEU HD2 H 0.26 0.01 2 - 83 10 LEU HG H 1.24 0.01 1 - 84 10 LEU CA C 56.26 0.1 1 - 85 10 LEU CB C 42.67 0.1 1 - 86 10 LEU CD1 C 26.70 0.1 2 - 87 10 LEU CD2 C 23.56 0.1 2 - 88 10 LEU CG C 26.38 0.1 1 - 89 10 LEU N N 124.81 0.1 1 - 90 11 THR H H 9.51 0.01 1 - 91 11 THR HA H 4.47 0.01 1 - 92 11 THR HB H 4.09 0.01 1 - 93 11 THR HG2 H 1.12 0.01 1 - 94 11 THR CA C 61.80 0.1 1 - 95 11 THR CB C 69.68 0.1 1 - 96 11 THR CG2 C 22.35 0.1 1 - 97 11 THR N N 117.44 0.1 1 - 98 12 ASN H H 7.63 0.01 1 - 99 12 ASN HA H 4.79 0.01 1 - 100 12 ASN HB2 H 2.62 0.01 2 - 101 12 ASN HB3 H 2.48 0.01 2 - 102 12 ASN HD21 H 7.77 0.01 2 - 103 12 ASN HD22 H 7.21 0.01 2 - 104 12 ASN CA C 53.35 0.1 1 - 105 12 ASN CB C 41.84 0.1 1 - 106 12 ASN N N 117.56 0.1 1 - 107 12 ASN ND2 N 111.70 0.1 1 - 108 13 SER H H 8.35 0.01 1 - 109 13 SER HA H 4.97 0.01 1 - 110 13 SER HB2 H 3.36 0.01 2 - 111 13 SER HB3 H 3.64 0.01 2 - 112 13 SER CA C 57.22 0.1 1 - 113 13 SER CB C 64.68 0.1 1 - 114 13 SER N N 115.61 0.1 1 - 115 14 GLN H H 9.32 0.01 1 - 116 14 GLN HA H 4.72 0.01 1 - 117 14 GLN HB2 H 1.95 0.01 2 - 118 14 GLN HB3 H 2.10 0.01 2 - 119 14 GLN HE21 H 7.64 0.01 2 - 120 14 GLN HE22 H 6.87 0.01 2 - 121 14 GLN HG2 H 2.24 0.01 2 - 122 14 GLN HG3 H 2.25 0.01 2 - 123 14 GLN CA C 54.92 0.1 1 - 124 14 GLN CB C 31.96 0.1 1 - 125 14 GLN CG C 33.62 0.1 1 - 126 14 GLN N N 126.48 0.1 1 - 127 14 GLN NE2 N 112.75 0.1 1 - 128 15 ASN H H 9.40 0.01 1 - 129 15 ASN HA H 4.75 0.01 1 - 130 15 ASN HB2 H 2.65 0.01 2 - 131 15 ASN HB3 H 3.73 0.01 2 - 132 15 ASN HD21 H 7.36 0.01 2 - 133 15 ASN HD22 H 6.75 0.01 2 - 134 15 ASN CA C 54.06 0.1 1 - 135 15 ASN CB C 39.59 0.1 1 - 136 15 ASN N N 121.77 0.1 1 - 137 15 ASN ND2 N 115.18 0.1 1 - 138 16 PHE H H 8.73 0.01 1 - 139 16 PHE HA H 4.39 0.01 1 - 140 16 PHE HB2 H 2.83 0.01 2 - 141 16 PHE HB3 H 3.11 0.01 2 - 142 16 PHE HZ H 6.86 0.01 1 - 143 16 PHE CA C 59.77 0.1 1 - 144 16 PHE CB C 39.82 0.1 1 - 145 16 PHE N N 118.96 0.1 1 - 146 17 ASP H H 8.70 0.01 1 - 147 17 ASP HA H 4.21 0.01 1 - 148 17 ASP HB2 H 2.45 0.01 2 - 149 17 ASP HB3 H 2.79 0.01 2 - 150 17 ASP CA C 58.38 0.1 1 - 151 17 ASP CB C 41.64 0.1 1 - 152 17 ASP N N 118.96 0.1 1 - 153 18 GLU H H 8.23 0.01 1 - 154 18 GLU HA H 3.71 0.01 1 - 155 18 GLU HB2 H 1.96 0.01 2 - 156 18 GLU HB3 H 1.85 0.01 2 - 157 18 GLU HG2 H 2.39 0.01 2 - 158 18 GLU HG3 H 2.30 0.01 2 - 159 18 GLU CA C 59.45 0.1 1 - 160 18 GLU CB C 28.39 0.1 1 - 161 18 GLU CG C 36.84 0.1 1 - 162 18 GLU N N 117.14 0.1 1 - 163 19 TYR H H 7.62 0.01 1 - 164 19 TYR HA H 3.85 0.01 1 - 165 19 TYR HB2 H 2.96 0.01 2 - 166 19 TYR HB3 H 2.80 0.01 2 - 167 19 TYR CA C 62.50 0.1 1 - 168 19 TYR CB C 39.22 0.1 1 - 169 19 TYR N N 120.18 0.1 1 - 170 20 MET H H 8.23 0.01 1 - 171 20 MET HA H 3.19 0.01 1 - 172 20 MET HB2 H 2.04 0.01 2 - 173 20 MET HB3 H 1.17 0.01 2 - 174 20 MET HE H 2.04 0.01 1 - 175 20 MET HG2 H 1.10 0.01 2 - 176 20 MET HG3 H 1.12 0.01 2 - 177 20 MET CA C 60.15 0.1 1 - 178 20 MET CB C 34.42 0.1 1 - 179 20 MET CG C 31.93 0.1 1 - 180 20 MET N N 116.06 0.1 1 - 181 21 LYS H H 8.51 0.01 1 - 182 21 LYS HA H 3.67 0.01 1 - 183 21 LYS HB2 H 1.74 0.01 2 - 184 21 LYS HB3 H 1.57 0.01 2 - 185 21 LYS HD2 H 1.55 0.01 2 - 186 21 LYS HD3 H 1.51 0.01 2 - 187 21 LYS HE2 H 2.78 0.01 2 - 188 21 LYS HE3 H 2.77 0.01 2 - 189 21 LYS HG2 H 1.32 0.01 2 - 190 21 LYS HG3 H 1.10 0.01 2 - 191 21 LYS CA C 59.93 0.1 1 - 192 21 LYS CB C 32.29 0.1 1 - 193 21 LYS CD C 29.44 0.1 1 - 194 21 LYS CE C 41.60 0.1 1 - 195 21 LYS CG C 25.12 0.1 1 - 196 21 LYS N N 118.14 0.1 1 - 197 22 ALA H H 8.05 0.01 1 - 198 22 ALA HA H 3.96 0.01 1 - 199 22 ALA HB H 1.52 0.01 1 - 200 22 ALA CA C 54.66 0.1 1 - 201 22 ALA CB C 17.86 0.1 1 - 202 22 ALA N N 123.29 0.1 1 - 203 23 LEU H H 7.38 0.01 1 - 204 23 LEU HA H 3.28 0.01 1 - 205 23 LEU HB2 H 1.08 0.01 2 - 206 23 LEU HB3 H 1.06 0.01 2 - 207 23 LEU HD1 H 0.12 0.01 2 - 208 23 LEU HD2 H 0.14 0.01 2 - 209 23 LEU HG H 0.93 0.01 1 - 210 23 LEU CA C 55.38 0.1 1 - 211 23 LEU CB C 43.51 0.1 1 - 212 23 LEU CD1 C 23.42 0.1 2 - 213 23 LEU CD2 C 24.82 0.1 2 - 214 23 LEU CG C 26.33 0.1 1 - 215 23 LEU N N 115.60 0.1 1 - 216 24 GLY H H 7.59 0.01 1 - 217 24 GLY HA2 H 3.52 0.01 2 - 218 24 GLY HA3 H 4.06 0.01 2 - 219 24 GLY CA C 44.78 0.1 1 - 220 24 GLY N N 105.17 0.1 1 - 221 25 VAL H H 7.55 0.01 1 - 222 25 VAL HA H 3.60 0.01 1 - 223 25 VAL HB H 1.31 0.01 1 - 224 25 VAL HG1 H 0.69 0.01 2 - 225 25 VAL HG2 H 0.85 0.01 2 - 226 25 VAL CA C 62.97 0.1 1 - 227 25 VAL CB C 31.61 0.1 1 - 228 25 VAL CG1 C 22.51 0.1 2 - 229 25 VAL N N 121.16 0.1 1 - 230 26 GLY H H 8.88 0.01 1 - 231 26 GLY HA2 H 3.96 0.01 2 - 232 26 GLY HA3 H 3.92 0.01 2 - 233 26 GLY CA C 45.22 0.1 1 - 234 26 GLY N N 114.89 0.1 1 - 235 27 PHE H H 8.62 0.01 1 - 236 27 PHE HA H 3.77 0.01 1 - 237 27 PHE HB2 H 3.14 0.01 2 - 238 27 PHE HB3 H 2.92 0.01 2 - 239 27 PHE CA C 62.60 0.1 1 - 240 27 PHE CB C 39.30 0.1 1 - 241 27 PHE N N 120.50 0.1 1 - 242 28 ALA H H 8.80 0.01 1 - 243 28 ALA HA H 3.87 0.01 1 - 244 28 ALA HB H 1.35 0.01 1 - 245 28 ALA CA C 55.28 0.1 1 - 246 28 ALA CB C 17.75 0.1 1 - 247 28 ALA N N 119.99 0.1 1 - 248 29 THR H H 7.61 0.01 1 - 249 29 THR HA H 3.57 0.01 1 - 250 29 THR HB H 3.82 0.01 1 - 251 29 THR HG2 H 0.83 0.01 1 - 252 29 THR CA C 65.65 0.1 1 - 253 29 THR CB C 67.44 0.1 1 - 254 29 THR CG2 C 22.34 0.1 1 - 255 29 THR N N 114.98 0.1 1 - 256 30 ARG H H 8.44 0.01 1 - 257 30 ARG HA H 3.82 0.01 1 - 258 30 ARG HB2 H 1.59 0.01 2 - 259 30 ARG HB3 H 1.58 0.01 2 - 260 30 ARG HD2 H 2.65 0.01 2 - 261 30 ARG HD3 H 3.05 0.01 2 - 262 30 ARG HG2 H 1.21 0.01 2 - 263 30 ARG HG3 H 1.21 0.01 2 - 264 30 ARG CA C 59.39 0.1 1 - 265 30 ARG CB C 29.49 0.1 1 - 266 30 ARG CD C 44.24 0.1 1 - 267 30 ARG CG C 27.03 0.1 1 - 268 30 ARG N N 122.36 0.1 1 - 269 31 GLN H H 7.74 0.01 1 - 270 31 GLN HA H 3.75 0.01 1 - 271 31 GLN HB2 H 1.81 0.01 2 - 272 31 GLN HB3 H 1.81 0.01 2 - 273 31 GLN HE21 H 6.90 0.01 2 - 274 31 GLN HE22 H 6.82 0.01 2 - 275 31 GLN HG2 H 1.84 0.01 2 - 276 31 GLN HG3 H 1.92 0.01 2 - 277 31 GLN CA C 58.65 0.1 1 - 278 31 GLN CB C 27.89 0.1 1 - 279 31 GLN CG C 33.58 0.1 1 - 280 31 GLN N N 115.39 0.1 1 - 281 31 GLN NE2 N 114.05 0.1 1 - 282 32 VAL H H 6.81 0.01 1 - 283 32 VAL HA H 3.57 0.01 1 - 284 32 VAL HB H 1.63 0.01 1 - 285 32 VAL HG1 H 0.39 0.01 2 - 286 32 VAL HG2 H 0.66 0.01 2 - 287 32 VAL CA C 65.00 0.1 1 - 288 32 VAL CB C 31.52 0.1 1 - 289 32 VAL CG1 C 20.80 0.1 2 - 290 32 VAL CG2 C 21.34 0.1 2 - 291 32 VAL N N 116.21 0.1 1 - 292 33 GLY H H 8.85 0.01 1 - 293 33 GLY HA2 H 3.43 0.01 2 - 294 33 GLY HA3 H 3.57 0.01 2 - 295 33 GLY CA C 47.16 0.1 1 - 296 33 GLY N N 109.92 0.1 1 - 297 34 ASN H H 8.26 0.01 1 - 298 34 ASN HA H 4.75 0.01 1 - 299 34 ASN HB2 H 2.68 0.01 2 - 300 34 ASN HB3 H 2.60 0.01 2 - 301 34 ASN HD21 H 7.40 0.01 2 - 302 34 ASN HD22 H 6.79 0.01 2 - 303 34 ASN CA C 55.38 0.1 1 - 304 34 ASN CB C 39.26 0.1 1 - 305 34 ASN N N 116.36 0.1 1 - 306 34 ASN ND2 N 113.46 0.1 1 - 307 35 VAL H H 7.27 0.01 1 - 308 35 VAL HA H 4.44 0.01 1 - 309 35 VAL HB H 2.19 0.01 1 - 310 35 VAL HG1 H 0.91 0.01 2 - 311 35 VAL HG2 H 0.86 0.01 2 - 312 35 VAL CA C 61.77 0.1 1 - 313 35 VAL CB C 33.10 0.1 1 - 314 35 VAL CG1 C 19.47 0.1 2 - 315 35 VAL CG2 C 20.86 0.1 2 - 316 35 VAL N N 111.40 0.1 1 - 317 36 THR H H 7.46 0.01 1 - 318 36 THR HA H 4.14 0.01 1 - 319 36 THR HB H 3.93 0.01 1 - 320 36 THR HG2 H 1.16 0.01 1 - 321 36 THR CA C 63.81 0.1 1 - 322 36 THR CB C 69.26 0.1 1 - 323 36 THR CG2 C 21.50 0.1 1 - 324 36 THR N N 116.92 0.1 1 - 325 38 PRO HA H 4.75 0.01 1 - 326 38 PRO HB2 H 1.86 0.01 2 - 327 38 PRO HB3 H 2.02 0.01 2 - 328 38 PRO HD2 H 3.68 0.01 2 - 329 38 PRO HD3 H 3.60 0.01 2 - 330 38 PRO HG2 H 1.92 0.01 2 - 331 38 PRO HG3 H 1.60 0.01 2 - 332 38 PRO CA C 62.48 0.1 1 - 333 38 PRO CB C 33.24 0.1 1 - 334 38 PRO CD C 51.34 0.1 1 - 335 38 PRO CG C 27.26 0.1 1 - 336 39 THR H H 8.52 0.01 1 - 337 39 THR HA H 5.20 0.01 1 - 338 39 THR HB H 3.96 0.01 1 - 339 39 THR HG2 H 1.14 0.01 1 - 340 39 THR CA C 61.82 0.1 1 - 341 39 THR CB C 70.81 0.1 1 - 342 39 THR CG2 C 21.38 0.1 1 - 343 39 THR N N 116.61 0.1 1 - 344 40 VAL H H 9.74 0.01 1 - 345 40 VAL HA H 5.02 0.01 1 - 346 40 VAL HB H 1.60 0.01 1 - 347 40 VAL HG1 H 0.63 0.01 2 - 348 40 VAL HG2 H 0.79 0.01 2 - 349 40 VAL CA C 60.77 0.1 1 - 350 40 VAL CB C 34.79 0.1 1 - 351 40 VAL CG1 C 20.20 0.1 2 - 352 40 VAL CG2 C 21.51 0.1 2 - 353 40 VAL N N 127.95 0.1 1 - 354 41 ILE H H 9.81 0.01 1 - 355 41 ILE HA H 5.01 0.01 1 - 356 41 ILE HB H 1.61 0.01 1 - 357 41 ILE HD1 H 0.78 0.01 1 - 358 41 ILE HG12 H 1.14 0.01 2 - 359 41 ILE HG13 H 1.46 0.01 2 - 360 41 ILE HG2 H 0.75 0.01 1 - 361 41 ILE CA C 60.86 0.1 1 - 362 41 ILE CB C 40.32 0.1 1 - 363 41 ILE CD1 C 14.66 0.1 1 - 364 41 ILE CG1 C 27.77 0.1 1 - 365 41 ILE CG2 C 17.97 0.1 1 - 366 41 ILE N N 127.38 0.1 1 - 367 42 ILE H H 8.36 0.01 1 - 368 42 ILE HA H 5.22 0.01 1 - 369 42 ILE HB H 2.48 0.01 1 - 370 42 ILE HD1 H 0.69 0.01 1 - 371 42 ILE HG12 H 0.99 0.01 2 - 372 42 ILE HG13 H 0.99 0.01 2 - 373 42 ILE HG2 H 0.70 0.01 1 - 374 42 ILE CA C 60.39 0.1 1 - 375 42 ILE CB C 38.07 0.1 1 - 376 42 ILE CD1 C 12.22 0.1 1 - 377 42 ILE CG1 C 28.63 0.1 1 - 378 42 ILE CG2 C 15.32 0.1 1 - 379 42 ILE N N 129.35 0.1 1 - 380 43 SER H H 9.25 0.01 1 - 381 43 SER HA H 4.69 0.01 1 - 382 43 SER HB2 H 3.71 0.01 2 - 383 43 SER HB3 H 3.55 0.01 2 - 384 43 SER CA C 56.81 0.1 1 - 385 43 SER CB C 65.91 0.1 1 - 386 43 SER N N 121.22 0.1 1 - 387 44 GLN H H 8.48 0.01 1 - 388 44 GLN HA H 4.86 0.01 1 - 389 44 GLN HB2 H 1.90 0.01 2 - 390 44 GLN HB3 H 1.76 0.01 2 - 391 44 GLN HE21 H 6.73 0.01 2 - 392 44 GLN HE22 H 7.33 0.01 2 - 393 44 GLN HG2 H 2.01 0.01 2 - 394 44 GLN HG3 H 2.18 0.01 2 - 395 44 GLN CA C 54.71 0.1 1 - 396 44 GLN CB C 31.71 0.1 1 - 397 44 GLN CG C 34.84 0.1 1 - 398 44 GLN N N 117.22 0.1 1 - 399 44 GLN NE2 N 111.14 0.1 1 - 400 45 GLU H H 8.51 0.01 1 - 401 45 GLU HA H 4.39 0.01 1 - 402 45 GLU HB2 H 1.53 0.01 2 - 403 45 GLU HB3 H 1.69 0.01 2 - 404 45 GLU HG2 H 1.93 0.01 2 - 405 45 GLU HG3 H 1.93 0.01 2 - 406 45 GLU CA C 54.42 0.1 1 - 407 45 GLU CB C 30.51 0.1 1 - 408 45 GLU CG C 35.40 0.1 1 - 409 45 GLU N N 124.92 0.1 1 - 410 46 GLY H H 8.96 0.01 1 - 411 46 GLY HA2 H 3.52 0.01 2 - 412 46 GLY HA3 H 3.85 0.01 2 - 413 46 GLY CA C 47.15 0.1 1 - 414 46 GLY N N 116.35 0.1 1 - 415 47 ASP H H 8.73 0.01 1 - 416 47 ASP HA H 4.50 0.01 1 - 417 47 ASP HB2 H 2.64 0.01 2 - 418 47 ASP HB3 H 2.63 0.01 2 - 419 47 ASP CA C 54.12 0.1 1 - 420 47 ASP CB C 40.44 0.1 1 - 421 47 ASP N N 125.89 0.1 1 - 422 48 LYS H H 7.78 0.01 1 - 423 48 LYS HA H 4.45 0.01 1 - 424 48 LYS HB2 H 1.57 0.01 2 - 425 48 LYS HB3 H 1.56 0.01 2 - 426 48 LYS HD2 H 1.31 0.01 2 - 427 48 LYS HD3 H 1.22 0.01 2 - 428 48 LYS HE2 H 2.74 0.01 2 - 429 48 LYS HE3 H 2.74 0.01 2 - 430 48 LYS HG2 H 1.34 0.01 2 - 431 48 LYS HG3 H 1.00 0.01 2 - 432 48 LYS CA C 54.37 0.1 1 - 433 48 LYS CB C 34.20 0.1 1 - 434 48 LYS CD C 28.74 0.1 1 - 435 48 LYS CE C 41.77 0.1 1 - 436 48 LYS CG C 24.85 0.1 1 - 437 48 LYS N N 117.77 0.1 1 - 438 49 VAL H H 8.56 0.01 1 - 439 49 VAL HA H 4.10 0.01 1 - 440 49 VAL HB H 0.76 0.01 1 - 441 49 VAL HG1 H 0.44 0.01 2 - 442 49 VAL HG2 H 0.59 0.01 2 - 443 49 VAL CA C 60.90 0.1 1 - 444 49 VAL CB C 31.91 0.1 1 - 445 49 VAL CG1 C 21.30 0.1 2 - 446 49 VAL CG2 C 21.71 0.1 2 - 447 49 VAL N N 124.25 0.1 1 - 448 50 VAL H H 8.56 0.01 1 - 449 50 VAL HA H 4.58 0.01 1 - 450 50 VAL HB H 1.74 0.01 1 - 451 50 VAL HG1 H 0.62 0.01 2 - 452 50 VAL HG2 H 0.49 0.01 2 - 453 50 VAL CA C 60.02 0.1 1 - 454 50 VAL CB C 33.69 0.1 1 - 455 50 VAL CG1 C 20.55 0.1 2 - 456 50 VAL CG2 C 20.41 0.1 2 - 457 50 VAL N N 124.26 0.1 1 - 458 51 ILE H H 8.65 0.01 1 - 459 51 ILE HA H 4.77 0.01 1 - 460 51 ILE HB H 1.72 0.01 1 - 461 51 ILE HD1 H 0.71 0.01 1 - 462 51 ILE HG12 H 0.96 0.01 2 - 463 51 ILE HG13 H 0.94 0.01 2 - 464 51 ILE HG2 H 0.54 0.01 1 - 465 51 ILE CA C 61.34 0.1 1 - 466 51 ILE CB C 39.18 0.1 1 - 467 51 ILE CD1 C 12.15 0.1 1 - 468 51 ILE CG1 C 26.62 0.1 1 - 469 51 ILE CG2 C 15.85 0.1 1 - 470 51 ILE N N 121.85 0.1 1 - 471 52 ARG H H 9.46 0.01 1 - 472 52 ARG HA H 5.08 0.01 1 - 473 52 ARG HB2 H 1.74 0.01 2 - 474 52 ARG HB3 H 1.63 0.01 2 - 475 52 ARG HD2 H 3.04 0.01 2 - 476 52 ARG HD3 H 3.05 0.01 2 - 477 52 ARG HG2 H 1.65 0.01 2 - 478 52 ARG HG3 H 1.42 0.01 2 - 479 52 ARG CA C 54.81 0.1 1 - 480 52 ARG CB C 32.47 0.1 1 - 481 52 ARG CD C 43.43 0.1 1 - 482 52 ARG CG C 28.37 0.1 1 - 483 52 ARG N N 131.62 0.1 1 - 484 53 THR H H 9.00 0.01 1 - 485 53 THR HA H 5.00 0.01 1 - 486 53 THR HB H 4.26 0.01 1 - 487 53 THR HG2 H 1.02 0.01 1 - 488 53 THR CA C 62.10 0.1 1 - 489 53 THR CB C 68.68 0.1 1 - 490 53 THR CG2 C 20.96 0.1 1 - 491 53 THR N N 120.75 0.1 1 - 492 54 LEU H H 9.72 0.01 1 - 493 54 LEU HA H 5.32 0.01 1 - 494 54 LEU HB2 H 1.46 0.01 2 - 495 54 LEU HB3 H 1.67 0.01 2 - 496 54 LEU HD1 H 0.77 0.01 2 - 497 54 LEU HD2 H 0.71 0.01 2 - 498 54 LEU HG H 1.46 0.01 1 - 499 54 LEU CA C 53.29 0.1 1 - 500 54 LEU CB C 43.32 0.1 1 - 501 54 LEU CD1 C 23.65 0.1 2 - 502 54 LEU CD2 C 25.37 0.1 2 - 503 54 LEU CG C 27.24 0.1 1 - 504 54 LEU N N 126.25 0.1 1 - 505 55 SER H H 8.55 0.01 1 - 506 55 SER HA H 4.86 0.01 1 - 507 55 SER HB2 H 3.88 0.01 2 - 508 55 SER HB3 H 4.05 0.01 2 - 509 55 SER CA C 58.04 0.1 1 - 510 55 SER CB C 67.80 0.1 1 - 511 55 SER N N 114.58 0.1 1 - 512 56 THR H H 8.33 0.01 1 - 513 56 THR HA H 3.98 0.01 1 - 514 56 THR HB H 4.20 0.01 1 - 515 56 THR HG2 H 1.17 0.01 1 - 516 56 THR CA C 63.75 0.1 1 - 517 56 THR CB C 68.53 0.1 1 - 518 56 THR CG2 C 22.11 0.1 1 - 519 56 THR N N 109.80 0.1 1 - 520 57 PHE H H 7.63 0.01 1 - 521 57 PHE HA H 4.55 0.01 1 - 522 57 PHE HB2 H 2.66 0.01 2 - 523 57 PHE HB3 H 3.08 0.01 2 - 524 57 PHE CA C 58.06 0.1 1 - 525 57 PHE CB C 40.47 0.1 1 - 526 57 PHE N N 119.65 0.1 1 - 527 58 LYS H H 6.92 0.01 1 - 528 58 LYS HA H 4.12 0.01 1 - 529 58 LYS HB2 H 1.25 0.01 2 - 530 58 LYS HB3 H 1.34 0.01 2 - 531 58 LYS HD2 H 1.44 0.01 2 - 532 58 LYS HD3 H 1.30 0.01 2 - 533 58 LYS HE2 H 2.64 0.01 2 - 534 58 LYS HE3 H 2.64 0.01 2 - 535 58 LYS HG2 H 0.95 0.01 2 - 536 58 LYS HG3 H 0.80 0.01 2 - 537 58 LYS CA C 55.89 0.1 1 - 538 58 LYS CB C 36.08 0.1 1 - 539 58 LYS CD C 29.02 0.1 1 - 540 58 LYS CE C 41.39 0.1 1 - 541 58 LYS CG C 24.11 0.1 1 - 542 58 LYS N N 115.07 0.1 1 - 543 59 ASN H H 8.49 0.01 1 - 544 59 ASN HA H 5.87 0.01 1 - 545 59 ASN HB2 H 2.59 0.01 2 - 546 59 ASN HB3 H 2.79 0.01 2 - 547 59 ASN HD21 H 7.38 0.01 2 - 548 59 ASN HD22 H 6.43 0.01 2 - 549 59 ASN CA C 51.21 0.1 1 - 550 59 ASN CB C 40.10 0.1 1 - 551 59 ASN N N 121.38 0.1 1 - 552 59 ASN ND2 N 111.65 0.1 1 - 553 60 THR H H 9.42 0.01 1 - 554 60 THR HA H 4.77 0.01 1 - 555 60 THR HB H 4.33 0.01 1 - 556 60 THR HG2 H 0.94 0.01 1 - 557 60 THR CA C 59.97 0.1 1 - 558 60 THR CB C 72.50 0.1 1 - 559 60 THR CG2 C 20.38 0.1 1 - 560 60 THR N N 111.51 0.1 1 - 561 61 GLU H H 8.66 0.01 1 - 562 61 GLU HA H 5.05 0.01 1 - 563 61 GLU HB2 H 1.96 0.01 2 - 564 61 GLU HB3 H 1.83 0.01 2 - 565 61 GLU HG2 H 1.82 0.01 2 - 566 61 GLU HG3 H 1.83 0.01 2 - 567 61 GLU CA C 56.16 0.1 1 - 568 61 GLU CB C 33.17 0.1 1 - 569 61 GLU CG C 36.84 0.1 1 - 570 61 GLU N N 121.83 0.1 1 - 571 62 ILE H H 8.36 0.01 1 - 572 62 ILE HA H 4.80 0.01 1 - 573 62 ILE HB H 1.79 0.01 1 - 574 62 ILE HD1 H 0.86 0.01 1 - 575 62 ILE HG12 H 1.56 0.01 2 - 576 62 ILE HG13 H 1.56 0.01 2 - 577 62 ILE HG2 H 1.19 0.01 1 - 578 62 ILE CA C 59.63 0.1 1 - 579 62 ILE CB C 42.28 0.1 1 - 580 62 ILE CD1 C 14.02 0.1 1 - 581 62 ILE CG1 C 25.42 0.1 1 - 582 62 ILE CG2 C 19.23 0.1 1 - 583 62 ILE N N 118.40 0.1 1 - 584 63 SER H H 8.10 0.01 1 - 585 63 SER HA H 5.19 0.01 1 - 586 63 SER HB2 H 3.38 0.01 2 - 587 63 SER HB3 H 3.49 0.01 2 - 588 63 SER CA C 55.95 0.1 1 - 589 63 SER CB C 65.05 0.1 1 - 590 63 SER N N 114.64 0.1 1 - 591 64 PHE H H 8.08 0.01 1 - 592 64 PHE HA H 4.61 0.01 1 - 593 64 PHE HB2 H 2.69 0.01 2 - 594 64 PHE HB3 H 1.61 0.01 2 - 595 64 PHE CA C 55.45 0.1 1 - 596 64 PHE CB C 40.10 0.1 1 - 597 64 PHE N N 118.78 0.1 1 - 598 65 GLN H H 8.85 0.01 1 - 599 65 GLN HA H 4.72 0.01 1 - 600 65 GLN HB2 H 1.80 0.01 2 - 601 65 GLN HB3 H 1.99 0.01 2 - 602 65 GLN HE21 H 7.54 0.01 2 - 603 65 GLN HE22 H 6.77 0.01 2 - 604 65 GLN HG2 H 2.28 0.01 2 - 605 65 GLN HG3 H 2.24 0.01 2 - 606 65 GLN CA C 53.82 0.1 1 - 607 65 GLN CB C 30.41 0.1 1 - 608 65 GLN CG C 34.46 0.1 1 - 609 65 GLN N N 116.78 0.1 1 - 610 65 GLN NE2 N 112.33 0.1 1 - 611 66 LEU H H 9.21 0.01 1 - 612 66 LEU HA H 4.39 0.01 1 - 613 66 LEU HB2 H 1.56 0.01 2 - 614 66 LEU HB3 H 1.76 0.01 2 - 615 66 LEU HD1 H 0.88 0.01 2 - 616 66 LEU HD2 H 0.73 0.01 2 - 617 66 LEU HG H 1.74 0.01 1 - 618 66 LEU CA C 56.43 0.1 1 - 619 66 LEU CB C 40.60 0.1 1 - 620 66 LEU CD1 C 26.00 0.1 2 - 621 66 LEU CD2 C 23.45 0.1 2 - 622 66 LEU CG C 27.05 0.1 1 - 623 66 LEU N N 125.78 0.1 1 - 624 67 GLY H H 9.51 0.01 1 - 625 67 GLY HA2 H 3.39 0.01 2 - 626 67 GLY HA3 H 4.18 0.01 2 - 627 67 GLY CA C 45.59 0.1 1 - 628 67 GLY N N 109.26 0.1 1 - 629 68 GLU H H 7.74 0.01 1 - 630 68 GLU HA H 4.67 0.01 1 - 631 68 GLU HB2 H 1.93 0.01 2 - 632 68 GLU HB3 H 2.18 0.01 2 - 633 68 GLU HG2 H 2.22 0.01 2 - 634 68 GLU HG3 H 2.18 0.01 2 - 635 68 GLU CA C 54.55 0.1 1 - 636 68 GLU CB C 31.16 0.1 1 - 637 68 GLU CG C 35.48 0.1 1 - 638 68 GLU N N 119.70 0.1 1 - 639 69 GLU H H 8.96 0.01 1 - 640 69 GLU HA H 4.95 0.01 1 - 641 69 GLU HB2 H 1.89 0.01 2 - 642 69 GLU HB3 H 1.89 0.01 2 - 643 69 GLU HG2 H 2.02 0.01 2 - 644 69 GLU HG3 H 2.02 0.01 2 - 645 69 GLU CA C 56.81 0.1 1 - 646 69 GLU CB C 31.03 0.1 1 - 647 69 GLU CG C 37.56 0.1 1 - 648 69 GLU N N 129.83 0.1 1 - 649 70 PHE H H 9.43 0.01 1 - 650 70 PHE HA H 5.13 0.01 1 - 651 70 PHE HB2 H 3.19 0.01 2 - 652 70 PHE HB3 H 3.23 0.01 2 - 653 70 PHE CA C 55.27 0.1 1 - 654 70 PHE CB C 41.87 0.1 1 - 655 70 PHE N N 122.66 0.1 1 - 656 71 ASP H H 8.50 0.01 1 - 657 71 ASP HA H 5.12 0.01 1 - 658 71 ASP HB2 H 2.56 0.01 2 - 659 71 ASP HB3 H 2.65 0.01 2 - 660 71 ASP CA C 54.08 0.1 1 - 661 71 ASP CB C 41.56 0.1 1 - 662 71 ASP N N 119.10 0.1 1 - 663 72 GLU H H 8.70 0.01 1 - 664 72 GLU HA H 4.70 0.01 1 - 665 72 GLU HB2 H 1.72 0.01 2 - 666 72 GLU HB3 H 1.74 0.01 2 - 667 72 GLU CA C 54.73 0.1 1 - 668 72 GLU CB C 33.63 0.1 1 - 669 72 GLU CG C 36.01 0.1 1 - 670 72 GLU N N 125.12 0.1 1 - 671 73 THR H H 9.00 0.01 1 - 672 73 THR HA H 5.34 0.01 1 - 673 73 THR HB H 3.94 0.01 1 - 674 73 THR HG2 H 1.13 0.01 1 - 675 73 THR CA C 61.46 0.1 1 - 676 73 THR CB C 69.24 0.1 1 - 677 73 THR CG2 C 21.49 0.1 1 - 678 73 THR N N 125.06 0.1 1 - 679 74 THR H H 8.87 0.01 1 - 680 74 THR HA H 4.34 0.01 1 - 681 74 THR HB H 4.25 0.01 1 - 682 74 THR HG1 H 5.96 0.01 1 - 683 74 THR HG2 H 0.90 0.01 1 - 684 74 THR CA C 61.77 0.1 1 - 685 74 THR CB C 70.92 0.1 1 - 686 74 THR CG2 C 23.66 0.1 1 - 687 74 THR N N 117.91 0.1 1 - 688 75 ALA H H 9.51 0.01 1 - 689 75 ALA HA H 3.82 0.01 1 - 690 75 ALA HB H 1.34 0.01 1 - 691 75 ALA CA C 54.57 0.1 1 - 692 75 ALA CB C 18.48 0.1 1 - 693 75 ALA N N 121.69 0.1 1 - 694 76 ASP H H 9.05 0.01 1 - 695 76 ASP HA H 4.48 0.01 1 - 696 76 ASP HB2 H 2.73 0.01 2 - 697 76 ASP HB3 H 2.00 0.01 2 - 698 76 ASP CA C 52.52 0.1 1 - 699 76 ASP CB C 38.44 0.1 1 - 700 76 ASP N N 109.54 0.1 1 - 701 77 ASP H H 7.96 0.01 1 - 702 77 ASP HA H 3.96 0.01 1 - 703 77 ASP HB2 H 2.62 0.01 2 - 704 77 ASP HB3 H 2.74 0.01 2 - 705 77 ASP CA C 56.02 0.1 1 - 706 77 ASP CB C 38.33 0.1 1 - 707 77 ASP N N 114.23 0.1 1 - 708 78 ARG H H 7.38 0.01 1 - 709 78 ARG HA H 4.12 0.01 1 - 710 78 ARG HB2 H 1.14 0.01 2 - 711 78 ARG HB3 H 0.50 0.01 2 - 712 78 ARG HD2 H 2.34 0.01 2 - 713 78 ARG HD3 H 0.23 0.01 2 - 714 78 ARG HE H 9.45 0.01 1 - 715 78 ARG HG2 H 0.95 0.01 2 - 716 78 ARG HG3 H 0.73 0.01 2 - 717 78 ARG CA C 55.56 0.1 1 - 718 78 ARG CB C 30.68 0.1 1 - 719 78 ARG CD C 42.37 0.1 1 - 720 78 ARG N N 115.71 0.1 1 - 721 79 ASN H H 8.68 0.01 1 - 722 79 ASN HA H 5.14 0.01 1 - 723 79 ASN HB2 H 2.69 0.01 2 - 724 79 ASN HB3 H 2.67 0.01 2 - 725 79 ASN HD21 H 7.52 0.01 2 - 726 79 ASN HD22 H 6.93 0.01 2 - 727 79 ASN CA C 52.85 0.1 1 - 728 79 ASN CB C 38.82 0.1 1 - 729 79 ASN N N 121.14 0.1 1 - 730 79 ASN ND2 N 114.06 0.1 1 - 731 80 CYS H H 9.18 0.01 1 - 732 80 CYS HA H 5.16 0.01 1 - 733 80 CYS HB2 H 2.73 0.01 2 - 734 80 CYS HB3 H 2.53 0.01 2 - 735 80 CYS CA C 57.22 0.1 1 - 736 80 CYS CB C 31.46 0.1 1 - 737 80 CYS N N 119.96 0.1 1 - 738 81 LYS H H 9.04 0.01 1 - 739 81 LYS HA H 4.83 0.01 1 - 740 81 LYS HB2 H 1.77 0.01 2 - 741 81 LYS HB3 H 1.52 0.01 2 - 742 81 LYS HD2 H 1.53 0.01 2 - 743 81 LYS HD3 H 1.51 0.01 2 - 744 81 LYS HE2 H 2.87 0.01 2 - 745 81 LYS HE3 H 2.81 0.01 2 - 746 81 LYS HG2 H 1.41 0.01 2 - 747 81 LYS HG3 H 1.32 0.01 2 - 748 81 LYS CA C 54.48 0.1 1 - 749 81 LYS CB C 33.24 0.1 1 - 750 81 LYS CD C 28.12 0.1 1 - 751 81 LYS CE C 41.88 0.1 1 - 752 81 LYS CG C 23.88 0.1 1 - 753 81 LYS N N 122.49 0.1 1 - 754 82 SER H H 9.04 0.01 1 - 755 82 SER HA H 5.70 0.01 1 - 756 82 SER HB2 H 2.04 0.01 2 - 757 82 SER HB3 H 3.10 0.01 2 - 758 82 SER CA C 56.52 0.1 1 - 759 82 SER CB C 67.45 0.1 1 - 760 82 SER N N 123.53 0.1 1 - 761 83 VAL H H 8.21 0.01 1 - 762 83 VAL HA H 4.07 0.01 1 - 763 83 VAL HB H 1.78 0.01 1 - 764 83 VAL HG1 H 0.70 0.01 2 - 765 83 VAL HG2 H 0.72 0.01 2 - 766 83 VAL CA C 61.50 0.1 1 - 767 83 VAL CB C 35.32 0.1 1 - 768 83 VAL CG1 C 20.09 0.1 2 - 769 83 VAL CG2 C 21.01 0.1 2 - 770 83 VAL N N 116.52 0.1 1 - 771 84 VAL H H 9.76 0.01 1 - 772 84 VAL HA H 5.18 0.01 1 - 773 84 VAL HB H 0.94 0.01 1 - 774 84 VAL HG1 H -0.47 0.01 2 - 775 84 VAL HG2 H 0.38 0.01 2 - 776 84 VAL CA C 59.68 0.1 1 - 777 84 VAL CB C 32.05 0.1 1 - 778 84 VAL CG1 C 18.65 0.1 2 - 779 84 VAL CG2 C 21.58 0.1 2 - 780 84 VAL N N 129.98 0.1 1 - 781 85 SER H H 9.14 0.01 1 - 782 85 SER HA H 4.67 0.01 1 - 783 85 SER HB2 H 3.62 0.01 2 - 784 85 SER HB3 H 3.61 0.01 2 - 785 85 SER CA C 56.48 0.1 1 - 786 85 SER CB C 65.89 0.1 1 - 787 85 SER N N 119.80 0.1 1 - 788 86 LEU H H 8.77 0.01 1 - 789 86 LEU HA H 5.00 0.01 1 - 790 86 LEU HB2 H 1.34 0.01 2 - 791 86 LEU HB3 H 1.67 0.01 2 - 792 86 LEU HD1 H 0.74 0.01 2 - 793 86 LEU HD2 H 0.75 0.01 2 - 794 86 LEU HG H 1.44 0.01 1 - 795 86 LEU CA C 53.90 0.1 1 - 796 86 LEU CB C 43.48 0.1 1 - 797 86 LEU CD1 C 24.91 0.1 2 - 798 86 LEU CD2 C 24.89 0.1 2 - 799 86 LEU CG C 27.11 0.1 1 - 800 86 LEU N N 122.01 0.1 1 - 801 87 ASP H H 9.01 0.01 1 - 802 87 ASP HA H 4.73 0.01 1 - 803 87 ASP HB2 H 2.33 0.01 2 - 804 87 ASP HB3 H 2.59 0.01 2 - 805 87 ASP CA C 52.37 0.1 1 - 806 87 ASP CB C 41.41 0.1 1 - 807 87 ASP N N 125.93 0.1 1 - 808 88 GLY H H 8.78 0.01 1 - 809 88 GLY HA2 H 3.52 0.01 2 - 810 88 GLY HA3 H 3.96 0.01 2 - 811 88 GLY CA C 47.47 0.1 1 - 812 88 GLY N N 114.11 0.1 1 - 813 89 ASP H H 8.67 0.01 1 - 814 89 ASP HA H 4.71 0.01 1 - 815 89 ASP HB2 H 2.75 0.01 2 - 816 89 ASP HB3 H 2.74 0.01 2 - 817 89 ASP CA C 53.67 0.1 1 - 818 89 ASP CB C 40.84 0.1 1 - 819 89 ASP N N 125.49 0.1 1 - 820 90 LYS H H 7.90 0.01 1 - 821 90 LYS HA H 4.89 0.01 1 - 822 90 LYS HB2 H 1.91 0.01 2 - 823 90 LYS HB3 H 1.56 0.01 2 - 824 90 LYS HD2 H 1.50 0.01 2 - 825 90 LYS HD3 H 1.49 0.01 2 - 826 90 LYS HE2 H 2.85 0.01 2 - 827 90 LYS HE3 H 2.86 0.01 2 - 828 90 LYS HG2 H 1.38 0.01 2 - 829 90 LYS HG3 H 1.19 0.01 2 - 830 90 LYS CA C 55.15 0.1 1 - 831 90 LYS CB C 34.05 0.1 1 - 832 90 LYS CD C 29.11 0.1 1 - 833 90 LYS CE C 41.67 0.1 1 - 834 90 LYS CG C 24.89 0.1 1 - 835 90 LYS N N 118.29 0.1 1 - 836 91 LEU H H 8.48 0.01 1 - 837 91 LEU HA H 4.80 0.01 1 - 838 91 LEU HB2 H 1.00 0.01 2 - 839 91 LEU HB3 H 0.57 0.01 2 - 840 91 LEU HD1 H 0.30 0.01 2 - 841 91 LEU HD2 H 0.18 0.01 2 - 842 91 LEU HG H 0.83 0.01 1 - 843 91 LEU CA C 53.52 0.1 1 - 844 91 LEU CB C 43.90 0.1 1 - 845 91 LEU CD1 C 24.26 0.1 2 - 846 91 LEU CD2 C 24.11 0.1 2 - 847 91 LEU CG C 26.43 0.1 1 - 848 91 LEU N N 122.10 0.1 1 - 849 92 VAL H H 9.62 0.01 1 - 850 92 VAL HA H 4.52 0.01 1 - 851 92 VAL HB H 1.98 0.01 1 - 852 92 VAL HG1 H 0.78 0.01 2 - 853 92 VAL HG2 H 0.88 0.01 2 - 854 92 VAL CA C 62.68 0.1 1 - 855 92 VAL CB C 33.35 0.1 1 - 856 92 VAL CG1 C 20.45 0.1 2 - 857 92 VAL CG2 C 21.21 0.1 2 - 858 92 VAL N N 130.09 0.1 1 - 859 93 HIS H H 9.12 0.01 1 - 860 93 HIS HA H 5.40 0.01 1 - 861 93 HIS HB2 H 2.72 0.01 2 - 862 93 HIS HB3 H 3.39 0.01 2 - 863 93 HIS CA C 52.36 0.1 1 - 864 93 HIS CB C 36.71 0.1 1 - 865 93 HIS N N 130.29 0.1 1 - 866 94 ILE H H 9.26 0.01 1 - 867 94 ILE HA H 4.47 0.01 1 - 868 94 ILE HB H 1.64 0.01 1 - 869 94 ILE HD1 H 0.70 0.01 1 - 870 94 ILE HG12 H 1.43 0.01 2 - 871 94 ILE HG13 H 0.93 0.01 2 - 872 94 ILE HG2 H 0.82 0.01 1 - 873 94 ILE CA C 60.39 0.1 1 - 874 94 ILE CB C 40.16 0.1 1 - 875 94 ILE CD1 C 13.25 0.1 1 - 876 94 ILE CG1 C 28.00 0.1 1 - 877 94 ILE CG2 C 17.50 0.1 1 - 878 94 ILE N N 125.79 0.1 1 - 879 95 GLN H H 8.51 0.01 1 - 880 95 GLN HA H 4.94 0.01 1 - 881 95 GLN HB2 H 1.69 0.01 2 - 882 95 GLN HB3 H 1.77 0.01 2 - 883 95 GLN HE21 H 6.92 0.01 2 - 884 95 GLN HE22 H 6.25 0.01 2 - 885 95 GLN HG2 H 2.02 0.01 2 - 886 95 GLN HG3 H 2.02 0.01 2 - 887 95 GLN CA C 54.39 0.1 1 - 888 95 GLN CB C 32.52 0.1 1 - 889 95 GLN CG C 33.36 0.1 1 - 890 95 GLN N N 125.41 0.1 1 - 891 95 GLN NE2 N 113.50 0.1 1 - 892 96 LYS H H 8.70 0.01 1 - 893 96 LYS HA H 5.53 0.01 1 - 894 96 LYS HB2 H 1.88 0.01 2 - 895 96 LYS HB3 H 1.85 0.01 2 - 896 96 LYS HD2 H 1.55 0.01 2 - 897 96 LYS HD3 H 1.50 0.01 2 - 898 96 LYS HE2 H 2.72 0.01 2 - 899 96 LYS HE3 H 2.72 0.01 2 - 900 96 LYS HG2 H 1.31 0.01 2 - 901 96 LYS HG3 H 1.39 0.01 2 - 902 96 LYS CA C 55.48 0.1 1 - 903 96 LYS CB C 35.03 0.1 1 - 904 96 LYS CD C 29.27 0.1 1 - 905 96 LYS CE C 41.95 0.1 1 - 906 96 LYS CG C 25.66 0.1 1 - 907 96 LYS N N 120.39 0.1 1 - 908 97 TRP H H 8.34 0.01 1 - 909 97 TRP HA H 4.82 0.01 1 - 910 97 TRP HB2 H 3.04 0.01 2 - 911 97 TRP HB3 H 3.68 0.01 2 - 912 97 TRP HE1 H 10.15 0.01 1 - 913 97 TRP CA C 57.24 0.1 1 - 914 97 TRP CB C 32.82 0.1 1 - 915 97 TRP N N 127.12 0.1 1 - 916 97 TRP NE1 N 129.88 0.1 1 - 917 98 ASP H H 9.20 0.01 1 - 918 98 ASP HA H 4.15 0.01 1 - 919 98 ASP HB2 H 2.22 0.01 2 - 920 98 ASP HB3 H 2.65 0.01 2 - 921 98 ASP CA C 55.16 0.1 1 - 922 98 ASP CB C 41.07 0.1 1 - 923 98 ASP N N 121.26 0.1 1 - 924 99 GLY H H 8.37 0.01 1 - 925 99 GLY HA2 H 3.46 0.01 2 - 926 99 GLY HA3 H 3.85 0.01 2 - 927 99 GLY CA C 45.83 0.1 1 - 928 99 GLY N N 103.08 0.1 1 - 929 100 LYS H H 8.39 0.01 1 - 930 100 LYS HA H 4.24 0.01 1 - 931 100 LYS HB2 H 0.09 0.01 2 - 932 100 LYS HB3 H 0.95 0.01 2 - 933 100 LYS HD2 H 1.54 0.01 2 - 934 100 LYS HD3 H 1.54 0.01 2 - 935 100 LYS HE2 H 2.76 0.01 2 - 936 100 LYS HE3 H 2.67 0.01 2 - 937 100 LYS HG2 H 1.16 0.01 2 - 938 100 LYS HG3 H 0.81 0.01 2 - 939 100 LYS CA C 54.54 0.1 1 - 940 100 LYS CB C 34.28 0.1 1 - 941 100 LYS CD C 29.16 0.1 1 - 942 100 LYS CE C 42.09 0.1 1 - 943 100 LYS CG C 24.46 0.1 1 - 944 100 LYS N N 122.05 0.1 1 - 945 101 GLU H H 8.10 0.01 1 - 946 101 GLU HA H 5.63 0.01 1 - 947 101 GLU HB2 H 1.77 0.01 2 - 948 101 GLU HB3 H 1.77 0.01 2 - 949 101 GLU HG2 H 1.97 0.01 2 - 950 101 GLU HG3 H 1.96 0.01 2 - 951 101 GLU CA C 55.12 0.1 1 - 952 101 GLU CB C 33.97 0.1 1 - 953 101 GLU CG C 36.21 0.1 1 - 954 101 GLU N N 117.74 0.1 1 - 955 102 THR H H 9.00 0.01 1 - 956 102 THR HA H 5.17 0.01 1 - 957 102 THR HB H 4.38 0.01 1 - 958 102 THR HG2 H 1.06 0.01 1 - 959 102 THR CA C 59.45 0.1 1 - 960 102 THR CB C 72.06 0.1 1 - 961 102 THR CG2 C 20.04 0.1 1 - 962 102 THR N N 116.72 0.1 1 - 963 103 ASN H H 7.99 0.01 1 - 964 103 ASN HA H 5.51 0.01 1 - 965 103 ASN HB2 H 2.30 0.01 2 - 966 103 ASN HB3 H 2.55 0.01 2 - 967 103 ASN HD21 H 7.78 0.01 2 - 968 103 ASN HD22 H 6.93 0.01 2 - 969 103 ASN CA C 51.76 0.1 1 - 970 103 ASN CB C 43.55 0.1 1 - 971 103 ASN N N 119.20 0.1 1 - 972 103 ASN ND2 N 116.44 0.1 1 - 973 104 PHE H H 9.30 0.01 1 - 974 104 PHE HA H 5.83 0.01 1 - 975 104 PHE HB2 H 3.05 0.01 2 - 976 104 PHE HB3 H 2.80 0.01 2 - 977 104 PHE CA C 52.16 0.1 1 - 978 104 PHE CB C 41.15 0.1 1 - 979 104 PHE N N 118.44 0.1 1 - 980 105 VAL H H 9.33 0.01 1 - 981 105 VAL HA H 4.76 0.01 1 - 982 105 VAL HB H 1.96 0.01 1 - 983 105 VAL HG1 H 0.83 0.01 2 - 984 105 VAL HG2 H 0.99 0.01 2 - 985 105 VAL CA C 61.54 0.1 1 - 986 105 VAL CB C 34.13 0.1 1 - 987 105 VAL CG1 C 21.72 0.1 2 - 988 105 VAL CG2 C 21.40 0.1 2 - 989 105 VAL N N 126.45 0.1 1 - 990 106 ARG H H 9.22 0.01 1 - 991 106 ARG HA H 5.30 0.01 1 - 992 106 ARG HB2 H 1.41 0.01 2 - 993 106 ARG HB3 H 1.36 0.01 2 - 994 106 ARG HD2 H 1.54 0.01 2 - 995 106 ARG HD3 H 2.45 0.01 2 - 996 106 ARG HG2 H 1.17 0.01 2 - 997 106 ARG HG3 H 1.66 0.01 2 - 998 106 ARG CA C 54.46 0.1 1 - 999 106 ARG CB C 32.58 0.1 1 - 1000 106 ARG CD C 41.84 0.1 1 - 1001 106 ARG CG C 29.34 0.1 1 - 1002 106 ARG N N 126.35 0.1 1 - 1003 107 GLU H H 8.90 0.01 1 - 1004 107 GLU HA H 4.98 0.01 1 - 1005 107 GLU HB2 H 1.91 0.01 2 - 1006 107 GLU HB3 H 1.80 0.01 2 - 1007 107 GLU HG2 H 2.10 0.01 2 - 1008 107 GLU HG3 H 2.09 0.01 2 - 1009 107 GLU CA C 53.97 0.1 1 - 1010 107 GLU CB C 34.83 0.1 1 - 1011 107 GLU CG C 36.58 0.1 1 - 1012 107 GLU N N 120.17 0.1 1 - 1013 108 ILE H H 9.02 0.01 1 - 1014 108 ILE HA H 4.82 0.01 1 - 1015 108 ILE HB H 1.64 0.01 1 - 1016 108 ILE HD1 H 0.06 0.01 1 - 1017 108 ILE HG12 H 0.42 0.01 2 - 1018 108 ILE HG13 H 0.53 0.01 2 - 1019 108 ILE HG2 H 0.62 0.01 1 - 1020 108 ILE CA C 57.80 0.1 1 - 1021 108 ILE CB C 35.24 0.1 1 - 1022 108 ILE CD1 C 10.66 0.1 1 - 1023 108 ILE CG1 C 25.32 0.1 1 - 1024 108 ILE CG2 C 16.69 0.1 1 - 1025 108 ILE N N 123.04 0.1 1 - 1026 109 LYS H H 9.11 0.01 1 - 1027 109 LYS HA H 4.50 0.01 1 - 1028 109 LYS HB2 H 1.47 0.01 2 - 1029 109 LYS HB3 H 1.61 0.01 2 - 1030 109 LYS HD2 H 1.52 0.01 2 - 1031 109 LYS HD3 H 1.52 0.01 2 - 1032 109 LYS HE2 H 2.79 0.01 2 - 1033 109 LYS HE3 H 2.79 0.01 2 - 1034 109 LYS HG2 H 1.19 0.01 2 - 1035 109 LYS HG3 H 1.18 0.01 2 - 1036 109 LYS CA C 54.80 0.1 1 - 1037 109 LYS CB C 34.77 0.1 1 - 1038 109 LYS CD C 28.85 0.1 1 - 1039 109 LYS CE C 41.89 0.1 1 - 1040 109 LYS CG C 24.41 0.1 1 - 1041 109 LYS N N 127.70 0.1 1 - 1042 110 ASP H H 9.47 0.01 1 - 1043 110 ASP HA H 4.20 0.01 1 - 1044 110 ASP HB2 H 2.87 0.01 2 - 1045 110 ASP HB3 H 2.53 0.01 2 - 1046 110 ASP CA C 55.16 0.1 1 - 1047 110 ASP CB C 39.61 0.1 1 - 1048 110 ASP N N 126.73 0.1 1 - 1049 111 GLY H H 8.30 0.01 1 - 1050 111 GLY HA2 H 3.56 0.01 2 - 1051 111 GLY HA3 H 4.13 0.01 2 - 1052 111 GLY CA C 45.45 0.1 1 - 1053 111 GLY N N 102.04 0.1 1 - 1054 112 LYS H H 7.92 0.01 1 - 1055 112 LYS HA H 5.02 0.01 1 - 1056 112 LYS HB2 H 1.83 0.01 2 - 1057 112 LYS HB3 H 2.06 0.01 2 - 1058 112 LYS HD2 H 1.64 0.01 2 - 1059 112 LYS HD3 H 1.63 0.01 2 - 1060 112 LYS HE2 H 2.93 0.01 2 - 1061 112 LYS HE3 H 2.93 0.01 2 - 1062 112 LYS HG2 H 1.51 0.01 2 - 1063 112 LYS HG3 H 1.51 0.01 2 - 1064 112 LYS CA C 54.88 0.1 1 - 1065 112 LYS CB C 34.32 0.1 1 - 1066 112 LYS CD C 29.02 0.1 1 - 1067 112 LYS CE C 42.22 0.1 1 - 1068 112 LYS CG C 25.45 0.1 1 - 1069 112 LYS N N 120.49 0.1 1 - 1070 113 MET H H 8.15 0.01 1 - 1071 113 MET HA H 4.87 0.01 1 - 1072 113 MET HB3 H 1.04 0.01 2 - 1073 113 MET HG2 H 1.69 0.01 2 - 1074 113 MET HG3 H 1.70 0.01 2 - 1075 113 MET CA C 54.27 0.1 1 - 1076 113 MET CB C 33.16 0.1 1 - 1077 113 MET CG C 30.54 0.1 1 - 1078 113 MET N N 121.20 0.1 1 - 1079 114 VAL H H 9.20 0.01 1 - 1080 114 VAL HA H 4.45 0.01 1 - 1081 114 VAL HB H 1.72 0.01 1 - 1082 114 VAL HG1 H 0.65 0.01 2 - 1083 114 VAL HG2 H 0.50 0.01 2 - 1084 114 VAL CA C 60.96 0.1 1 - 1085 114 VAL CB C 33.39 0.1 1 - 1086 114 VAL CG1 C 20.83 0.1 2 - 1087 114 VAL N N 127.86 0.1 1 - 1088 115 MET H H 9.74 0.01 1 - 1089 115 MET HA H 5.69 0.01 1 - 1090 115 MET HB2 H 1.45 0.01 2 - 1091 115 MET HB3 H 2.16 0.01 2 - 1092 115 MET HE H 1.98 0.01 1 - 1093 115 MET HG2 H 2.01 0.01 2 - 1094 115 MET HG3 H 1.99 0.01 2 - 1095 115 MET CA C 52.98 0.1 1 - 1096 115 MET CB C 37.60 0.1 1 - 1097 115 MET CG C 31.88 0.1 1 - 1098 115 MET N N 129.34 0.1 1 - 1099 116 THR H H 9.34 0.01 1 - 1100 116 THR HA H 4.99 0.01 1 - 1101 116 THR HB H 3.84 0.01 1 - 1102 116 THR HG2 H 1.03 0.01 1 - 1103 116 THR CA C 62.32 0.1 1 - 1104 116 THR CB C 69.28 0.1 1 - 1105 116 THR CG2 C 21.37 0.1 1 - 1106 116 THR N N 124.13 0.1 1 - 1107 117 LEU H H 9.85 0.01 1 - 1108 117 LEU HA H 5.21 0.01 1 - 1109 117 LEU HB2 H 0.76 0.01 2 - 1110 117 LEU HB3 H 0.96 0.01 2 - 1111 117 LEU HD1 H 0.53 0.01 2 - 1112 117 LEU HD2 H 0.31 0.01 2 - 1113 117 LEU HG H 1.15 0.01 1 - 1114 117 LEU CA C 55.89 0.1 1 - 1115 117 LEU CB C 41.52 0.1 1 - 1116 117 LEU CD1 C 26.78 0.1 2 - 1117 117 LEU CG C 27.82 0.1 1 - 1118 117 LEU N N 131.81 0.1 1 - 1119 118 THR H H 8.79 0.01 1 - 1120 118 THR HA H 5.40 0.01 1 - 1121 118 THR HB H 3.94 0.01 1 - 1122 118 THR HG1 H 6.13 0.01 1 - 1123 118 THR HG2 H 1.11 0.01 1 - 1124 118 THR CA C 62.29 0.1 1 - 1125 118 THR CB C 70.91 0.1 1 - 1126 118 THR CG2 C 21.51 0.1 1 - 1127 118 THR N N 115.78 0.1 1 - 1128 119 PHE H H 9.72 0.01 1 - 1129 119 PHE HA H 5.11 0.01 1 - 1130 119 PHE HB2 H 3.11 0.01 2 - 1131 119 PHE HB3 H 2.78 0.01 2 - 1132 119 PHE CA C 57.61 0.1 1 - 1133 119 PHE CB C 41.02 0.1 1 - 1134 119 PHE N N 130.85 0.1 1 - 1135 120 GLY H H 9.10 0.01 1 - 1136 120 GLY HA2 H 3.33 0.01 2 - 1137 120 GLY HA3 H 3.58 0.01 2 - 1138 120 GLY CA C 47.09 0.1 1 - 1139 120 GLY N N 118.50 0.1 1 - 1140 121 ASP H H 8.61 0.01 1 - 1141 121 ASP HA H 4.53 0.01 1 - 1142 121 ASP HB2 H 2.64 0.01 2 - 1143 121 ASP HB3 H 2.64 0.01 2 - 1144 121 ASP CA C 53.72 0.1 1 - 1145 121 ASP CB C 40.65 0.1 1 - 1146 121 ASP N N 125.36 0.1 1 - 1147 122 VAL H H 8.46 0.01 1 - 1148 122 VAL HA H 4.00 0.01 1 - 1149 122 VAL HB H 2.40 0.01 1 - 1150 122 VAL HG1 H 0.87 0.01 2 - 1151 122 VAL HG2 H 0.97 0.01 2 - 1152 122 VAL CA C 63.54 0.1 1 - 1153 122 VAL CB C 32.08 0.1 1 - 1154 122 VAL CG1 C 21.53 0.1 2 - 1155 122 VAL N N 122.75 0.1 1 - 1156 123 VAL H H 8.34 0.01 1 - 1157 123 VAL HA H 5.31 0.01 1 - 1158 123 VAL HB H 1.76 0.01 1 - 1159 123 VAL HG1 H 0.72 0.01 2 - 1160 123 VAL HG2 H 0.83 0.01 2 - 1161 123 VAL CA C 60.27 0.1 1 - 1162 123 VAL CB C 34.90 0.1 1 - 1163 123 VAL CG1 C 21.27 0.1 2 - 1164 123 VAL N N 126.59 0.1 1 - 1165 124 ALA H H 9.68 0.01 1 - 1166 124 ALA HA H 5.18 0.01 1 - 1167 124 ALA HB H 1.34 0.01 1 - 1168 124 ALA CA C 49.82 0.1 1 - 1169 124 ALA CB C 22.43 0.1 1 - 1170 124 ALA N N 129.78 0.1 1 - 1171 125 VAL H H 8.54 0.01 1 - 1172 125 VAL HA H 5.05 0.01 1 - 1173 125 VAL HB H 1.74 0.01 1 - 1174 125 VAL HG1 H 0.63 0.01 2 - 1175 125 VAL HG2 H 0.77 0.01 2 - 1176 125 VAL CA C 61.04 0.1 1 - 1177 125 VAL CB C 35.54 0.1 1 - 1178 125 VAL CG1 C 21.70 0.1 2 - 1179 125 VAL N N 118.12 0.1 1 - 1180 126 ARG H H 9.54 0.01 1 - 1181 126 ARG HA H 4.73 0.01 1 - 1182 126 ARG HB2 H 1.30 0.01 2 - 1183 126 ARG HB3 H 1.64 0.01 2 - 1184 126 ARG HG2 H 1.08 0.01 2 - 1185 126 ARG HG3 H 1.68 0.01 2 - 1186 126 ARG CA C 53.83 0.1 1 - 1187 126 ARG CB C 35.00 0.1 1 - 1188 126 ARG CD C 41.77 0.1 1 - 1189 126 ARG CG C 28.39 0.1 1 - 1190 126 ARG N N 127.84 0.1 1 - 1191 127 HIS H H 8.63 0.01 1 - 1192 127 HIS HA H 5.25 0.01 1 - 1193 127 HIS HB2 H 2.76 0.01 2 - 1194 127 HIS HB3 H 2.87 0.01 2 - 1195 127 HIS CA C 55.42 0.1 1 - 1196 127 HIS CB C 33.93 0.1 1 - 1197 127 HIS N N 120.96 0.1 1 - 1198 128 TYR H H 9.44 0.01 1 - 1199 128 TYR HA H 5.41 0.01 1 - 1200 128 TYR HB2 H 2.75 0.01 2 - 1201 128 TYR HB3 H 3.01 0.01 2 - 1202 128 TYR CA C 56.24 0.1 1 - 1203 128 TYR CB C 42.74 0.1 1 - 1204 128 TYR N N 119.53 0.1 1 - 1205 129 GLU H H 9.15 0.01 1 - 1206 129 GLU HA H 5.38 0.01 1 - 1207 129 GLU HB2 H 1.98 0.01 2 - 1208 129 GLU HB3 H 2.08 0.01 2 - 1209 129 GLU HG2 H 2.31 0.01 2 - 1210 129 GLU HG3 H 2.31 0.01 2 - 1211 129 GLU CA C 53.66 0.1 1 - 1212 129 GLU CB C 33.60 0.1 1 - 1213 129 GLU CG C 36.55 0.1 1 - 1214 129 GLU N N 119.20 0.1 1 - 1215 130 LYS H H 9.20 0.01 1 - 1216 130 LYS HA H 4.03 0.01 1 - 1217 130 LYS HB2 H 1.37 0.01 2 - 1218 130 LYS HB3 H 1.39 0.01 2 - 1219 130 LYS HD2 H 1.11 0.01 2 - 1220 130 LYS HD3 H 1.24 0.01 2 - 1221 130 LYS HE2 H 2.42 0.01 2 - 1222 130 LYS HE3 H 2.64 0.01 2 - 1223 130 LYS HG2 H 0.32 0.01 2 - 1224 130 LYS HG3 H 0.76 0.01 2 - 1225 130 LYS CA C 57.37 0.1 1 - 1226 130 LYS CB C 32.53 0.1 1 - 1227 130 LYS CD C 29.17 0.1 1 - 1228 130 LYS CE C 42.09 0.1 1 - 1229 130 LYS CG C 25.34 0.1 1 - 1230 130 LYS N N 124.28 0.1 1 - 1231 131 ALA H H 8.47 0.01 1 - 1232 131 ALA HA H 4.04 0.01 1 - 1233 131 ALA HB H 1.12 0.01 1 - 1234 131 ALA CA C 52.97 0.1 1 - 1235 131 ALA CB C 20.58 0.1 1 - 1236 131 ALA N N 132.53 0.1 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr16059.str.corr b/train_model/shifts/bmr16059.str.corr deleted file mode 100644 index 738cd84..0000000 --- a/train_model/shifts/bmr16059.str.corr +++ /dev/null @@ -1,1901 +0,0 @@ -data_16059 - -#Corrected using PDB structure: 2Q2TA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -#174 F CA 52.67 57.82 -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 39 M CB 27.69 32.82 -#215 F CB 47.22 40.83 -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -#260 W N 113.35 127.51 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -#131 Q H 10.22 7.96 -#138 I H 7.91 9.97 -#173 K H 5.74 7.89 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A 0.24 0.87 -0.11 -0.05 0.17 -# -#bmr16059.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr16059.str file): -#HA CA CB CO N HN -#N/A +0.55 +0.55 -0.11 -0.05 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A +/-0.10 +/-0.12 +/-0.10 +/-0.22 +/-0.05 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A 0.968 0.995 0.787 0.845 0.623 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A 0.795 0.887 0.750 1.740 0.372 -# -#*Note: CA and CB offsets differences were greater than 0.5ppm, -# Please check for possible misassignment or deuterate effects - - -save_entry_information - _Saveframe_category entry_information - - _Entry_title "Paramecium bursaria Chlorella virus 1 (PBCV1) DNA ligase (holo form)" - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Piserchio Andrea . . - 2 Nair Pravin A. . - 3 Shuman Stewart . . - 4 Ghose Ranajeet . . - - stop_ - - _BMRB_accession_number 16059 - _BMRB_flat_file_name bmr16059.str - _Entry_type new - _Submission_date 2008-12-13 - _Accession_date 2008-12-13 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details "Lys 27 (..ATPKIDG...) is adenylated" - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - "13C chemical shifts" 733 - "1H chemical shifts" 248 - "15N chemical shifts" 248 - - stop_ - -save_ - - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Sequence-specific 1HN, 13C and 15N backbone resonance assignments of the 34 kDa Paramecium bursaria Chlorella virus 1 (PBCV1) DNA ligase -; - _Citation_status published - _Citation_type journal - _PubMed_ID ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Piserchio Andrea . . - 2 Nair Pravin A. . - 3 Shuman Stewart . . - 4 Ghose Ranajeet . . - - stop_ - - _Journal_abbreviation "Biomol. NMR Assignments" - _Journal_volume ? - _Journal_issue ? - _Journal_CSD ? - _Page_first ? - _Page_last ? - _Year ? - -save_ - - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name "Chv DNA Ligase Monomer" - - loop_ - _Mol_system_component_name - _Mol_label - - "Chv DNA Ligase" $Chv_DNA_Ligase - "adenosine monophosphate" $AMP - - stop_ - - _System_molecular_weight 34.2 - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - -save_ - - -save_Chv_DNA_Ligase - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common Chv_DNA_Ligase - _Mol_thiol_state "all free" - - loop_ - _Biological_function - - "DNA Ligase" - - stop_ - - _Residue_count 319 - _Mol_residue_sequence -; -MGHHHHHHHHHHSSGHIEGR -HMAITKPLLAATLENIEDVQ -FPCLATPKIDGIRSVKQTQM -LSRTFKPIRNSVMNRLLTEL -LPEGSDGEISIEGATFQDTT -SAVMTGHKMYNAKFSYYWFD -YVTDDPLKKYIDRVEDMKNY -ITVHPHILEHAQVKIIPLIP -VEINNITELLQYERDVLSKG -FEGVMIRKPDGKYKFGRSTL -KEGILLKMKQFKDAEATIIS -MTALFKNTNTKTKDNFGYSK -RSTHKSGKVEEDVMGSIEVD -YDGVVFSIGTGFDADQRRDF -WQNKESYIGKMVKFKYFEMG -SKDCPRFPVFIGIRHEEDR -; - - loop_ - _Residue_seq_code - _Residue_author_seq_code - _Residue_label - - 1 -20 MET 2 -19 GLY 3 -18 HIS 4 -17 HIS 5 -16 HIS - 6 -15 HIS 7 -14 HIS 8 -13 HIS 9 -12 HIS 10 -11 HIS - 11 -10 HIS 12 -9 HIS 13 -8 SER 14 -7 SER 15 -6 GLY - 16 -5 HIS 17 -4 ILE 18 -3 GLU 19 -2 GLY 20 -1 ARG - 21 0 HIS 22 1 MET 23 2 ALA 24 3 ILE 25 4 THR - 26 5 LYS 27 6 PRO 28 7 LEU 29 8 LEU 30 9 ALA - 31 10 ALA 32 11 THR 33 12 LEU 34 13 GLU 35 14 ASN - 36 15 ILE 37 16 GLU 38 17 ASP 39 18 VAL 40 19 GLN - 41 20 PHE 42 21 PRO 43 22 CYS 44 23 LEU 45 24 ALA - 46 25 THR 47 26 PRO 48 27 LYS 49 28 ILE 50 29 ASP - 51 30 GLY 52 31 ILE 53 32 ARG 54 33 SER 55 34 VAL - 56 35 LYS 57 36 GLN 58 37 THR 59 38 GLN 60 39 MET - 61 40 LEU 62 41 SER 63 42 ARG 64 43 THR 65 44 PHE - 66 45 LYS 67 46 PRO 68 47 ILE 69 48 ARG 70 49 ASN - 71 50 SER 72 51 VAL 73 52 MET 74 53 ASN 75 54 ARG - 76 55 LEU 77 56 LEU 78 57 THR 79 58 GLU 80 59 LEU - 81 60 LEU 82 61 PRO 83 62 GLU 84 63 GLY 85 64 SER - 86 65 ASP 87 66 GLY 88 67 GLU 89 68 ILE 90 69 SER - 91 70 ILE 92 71 GLU 93 72 GLY 94 73 ALA 95 74 THR - 96 75 PHE 97 76 GLN 98 77 ASP 99 78 THR 100 79 THR - 101 80 SER 102 81 ALA 103 82 VAL 104 83 MET 105 84 THR - 106 85 GLY 107 86 HIS 108 87 LYS 109 88 MET 110 89 TYR - 111 90 ASN 112 91 ALA 113 92 LYS 114 93 PHE 115 94 SER - 116 95 TYR 117 96 TYR 118 97 TRP 119 98 PHE 120 99 ASP - 121 100 TYR 122 101 VAL 123 102 THR 124 103 ASP 125 104 ASP - 126 105 PRO 127 106 LEU 128 107 LYS 129 108 LYS 130 109 TYR - 131 110 ILE 132 111 ASP 133 112 ARG 134 113 VAL 135 114 GLU - 136 115 ASP 137 116 MET 138 117 LYS 139 118 ASN 140 119 TYR - 141 120 ILE 142 121 THR 143 122 VAL 144 123 HIS 145 124 PRO - 146 125 HIS 147 126 ILE 148 127 LEU 149 128 GLU 150 129 HIS - 151 130 ALA 152 131 GLN 153 132 VAL 154 133 LYS 155 134 ILE - 156 135 ILE 157 136 PRO 158 137 LEU 159 138 ILE 160 139 PRO - 161 140 VAL 162 141 GLU 163 142 ILE 164 143 ASN 165 144 ASN - 166 145 ILE 167 146 THR 168 147 GLU 169 148 LEU 170 149 LEU - 171 150 GLN 172 151 TYR 173 152 GLU 174 153 ARG 175 154 ASP - 176 155 VAL 177 156 LEU 178 157 SER 179 158 LYS 180 159 GLY - 181 160 PHE 182 161 GLU 183 162 GLY 184 163 VAL 185 164 MET - 186 165 ILE 187 166 ARG 188 167 LYS 189 168 PRO 190 169 ASP - 191 170 GLY 192 171 LYS 193 172 TYR 194 173 LYS 195 174 PHE - 196 175 GLY 197 176 ARG 198 177 SER 199 178 THR 200 179 LEU - 201 180 LYS 202 181 GLU 203 182 GLY 204 183 ILE 205 184 LEU - 206 185 LEU 207 186 LYS 208 187 MET 209 188 LYS 210 189 GLN - 211 190 PHE 212 191 LYS 213 192 ASP 214 193 ALA 215 194 GLU - 216 195 ALA 217 196 THR 218 197 ILE 219 198 ILE 220 199 SER - 221 200 MET 222 201 THR 223 202 ALA 224 203 LEU 225 204 PHE - 226 205 LYS 227 206 ASN 228 207 THR 229 208 ASN 230 209 THR - 231 210 LYS 232 211 THR 233 212 LYS 234 213 ASP 235 214 ASN - 236 215 PHE 237 216 GLY 238 217 TYR 239 218 SER 240 219 LYS - 241 220 ARG 242 221 SER 243 222 THR 244 223 HIS 245 224 LYS - 246 225 SER 247 226 GLY 248 227 LYS 249 228 VAL 250 229 GLU - 251 230 GLU 252 231 ASP 253 232 VAL 254 233 MET 255 234 GLY - 256 235 SER 257 236 ILE 258 237 GLU 259 238 VAL 260 239 ASP - 261 240 TYR 262 241 ASP 263 242 GLY 264 243 VAL 265 244 VAL - 266 245 PHE 267 246 SER 268 247 ILE 269 248 GLY 270 249 THR - 271 250 GLY 272 251 PHE 273 252 ASP 274 253 ALA 275 254 ASP - 276 255 GLN 277 256 ARG 278 257 ARG 279 258 ASP 280 259 PHE - 281 260 TRP 282 261 GLN 283 262 ASN 284 263 LYS 285 264 GLU - 286 265 SER 287 266 TYR 288 267 ILE 289 268 GLY 290 269 LYS - 291 270 MET 292 271 VAL 293 272 LYS 294 273 PHE 295 274 LYS - 296 275 TYR 297 276 PHE 298 277 GLU 299 278 MET 300 279 GLY - 301 280 SER 302 281 LYS 303 282 ASP 304 283 CYS 305 284 PRO - 306 285 ARG 307 286 PHE 308 287 PRO 309 288 VAL 310 289 PHE - 311 290 ILE 312 291 GLY 313 292 ILE 314 293 ARG 315 294 HIS - 316 295 GLU 317 296 GLU 318 297 ASP 319 298 ARG - - stop_ - -save_ - - -save_AMP - _Saveframe_category ligand - - _Mol_type non-polymer - _Name_common "AMP (ADENOSINE MONOPHOSPHATE)" - _BMRB_code ? - _PDB_code AMP - _Molecular_mass 347.221 - _Mol_charge 0 - _Mol_paramagnetic ? - _Mol_aromatic yes - _Details -; -Information obtained from PDB's Chemical Component Dictionary -at http://wwpdb-remediation.rutgers.edu/downloads.html -Downloaded on Tue Nov 18 18:13:55 2008 -; - - loop_ - _Atom_name - _PDB_atom_name - _Atom_type - _Atom_chirality - _Atom_charge - _Atom_oxidation_number - _Atom_unpaired_electrons - - P P P ? 0 ? ? - O1P O1P O ? 0 ? ? - O2P O2P O ? 0 ? ? - O3P O3P O ? 0 ? ? - O5' O5' O ? 0 ? ? - C5' C5' C ? 0 ? ? - C4' C4' C ? 0 ? ? - O4' O4' O ? 0 ? ? - C3' C3' C ? 0 ? ? - O3' O3' O ? 0 ? ? - C2' C2' C ? 0 ? ? - O2' O2' O ? 0 ? ? - C1' C1' C ? 0 ? ? - N9 N9 N ? 0 ? ? - C8 C8 C ? 0 ? ? - N7 N7 N ? 0 ? ? - C5 C5 C ? 0 ? ? - C6 C6 C ? 0 ? ? - N6 N6 N ? 0 ? ? - N1 N1 N ? 0 ? ? - C2 C2 C ? 0 ? ? - N3 N3 N ? 0 ? ? - C4 C4 C ? 0 ? ? - HOP2 HOP2 H ? 0 ? ? - HOP3 HOP3 H ? 0 ? ? - H5'1 H5'1 H ? 0 ? ? - H5'2 H5'2 H ? 0 ? ? - H4' H4' H ? 0 ? ? - H3' H3' H ? 0 ? ? - HO3' HO3' H ? 0 ? ? - H2' H2' H ? 0 ? ? - HO2' HO2' H ? 0 ? ? - H1' H1' H ? 0 ? ? - H8 H8 H ? 0 ? ? - HN61 HN61 H ? 0 ? ? - HN62 HN62 H ? 0 ? ? - H2 H2 H ? 0 ? ? - - stop_ - - loop_ - _Bond_order - _Bond_atom_one_atom_name - _Bond_atom_two_atom_name - _PDB_bond_atom_one_atom_name - _PDB_bond_atom_two_atom_name - - DOUB P O1P P O1P - SING P O2P P O2P - SING P O3P P O3P - SING P O5' P O5' - SING O2P HOP2 O2P HOP2 - SING O3P HOP3 O3P HOP3 - SING O5' C5' O5' C5' - SING C5' C4' C5' C4' - SING C5' H5'1 C5' H5'1 - SING C5' H5'2 C5' H5'2 - SING C4' O4' C4' O4' - SING C4' C3' C4' C3' - SING C4' H4' C4' H4' - SING O4' C1' O4' C1' - SING C3' O3' C3' O3' - SING C3' C2' C3' C2' - SING C3' H3' C3' H3' - SING O3' HO3' O3' HO3' - SING C2' O2' C2' O2' - SING C2' C1' C2' C1' - SING C2' H2' C2' H2' - SING O2' HO2' O2' HO2' - SING C1' N9 C1' N9 - SING C1' H1' C1' H1' - SING N9 C8 N9 C8 - SING N9 C4 N9 C4 - DOUB C8 N7 C8 N7 - SING C8 H8 C8 H8 - SING N7 C5 N7 C5 - SING C5 C6 C5 C6 - DOUB C5 C4 C5 C4 - SING C6 N6 C6 N6 - DOUB C6 N1 C6 N1 - SING N6 HN61 N6 HN61 - SING N6 HN62 N6 HN62 - SING N1 C2 N1 C2 - DOUB C2 N3 C2 N3 - SING C2 H2 C2 H2 - SING N3 C4 N3 C4 - - stop_ - - _Mol_thiol_state ? - _Sequence_homology_query_date ? - -save_ - - -save_crosslink_bonds - _Saveframe_category crosslink_bonds - - - loop_ - _Bond_order - _Bond_type - _Atom_one_mol_system_component_name - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_atom_name - _Atom_two_mol_system_component_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_atom_name - - single covalent "Chv DNA Ligase" 27 LYS NZ "adenosine monophosphate" ? ? P - - stop_ - -save_ - - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $Chv_DNA_Ligase "Chlorella virus" 10507 Viruses ? Chlorovirus "Chlorella virus" - - stop_ - -save_ - - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $Chv_DNA_Ligase "recombinant technology" ? Escherichia coli ? Pet - - stop_ - -save_ - - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $Chv_DNA_Ligase 0.3 mM "[U-13C; U-15N; U-2H]" - $AMP 0.3 mM "natural abundance" - MES 20 mM "natural abundance" - "sodium chloride" 300 mM "natural abundance" - DTT 2 mM "natural abundance" - EDTA 1 mM "natural abundance" - - stop_ - -save_ - - -save_SPARKY - _Saveframe_category software - - _Name SPARKY - - loop_ - _Vendor - _Address - _Electronic_address - - Goddard ? ? - - stop_ - - loop_ - _Task - - "chemical shift assignment" - - stop_ - -save_ - - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 800 - -save_ - - -save_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 900 - -save_ - - -save_2D_1H-15N_HSQC_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "2D 1H-15N HSQC" - _Sample_label $sample_1 - -save_ - - -save_3D_HNCO_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "3D HNCO" - _Sample_label $sample_1 - -save_ - - -save_3D_HNCA_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "3D HNCA" - _Sample_label $sample_1 - -save_ - - -save_3D_HNCACB_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "3D HNCACB" - _Sample_label $sample_1 - -save_ - - -save_3D_HN(CO)CA_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "3D HN(CO)CA" - _Sample_label $sample_1 - -save_ - - -save_3D_HN(CO)CACB_6 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "3D HN(CO)CACB" - _Sample_label $sample_1 - -save_ - - -save_3D_1H-15N_NOESY_7 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "3D 1H-15N NOESY" - _Sample_label $sample_1 - -save_ - - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 298.15 ? K - pH 6.5 ? pH - pressure 1 ? atm - "ionic strength" 0.302 ? M - - stop_ - -save_ - - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 "methyl protons" ppm 0 internal direct ? ? ? 1.0 - DSS C 13 "methyl protons" ppm 0 internal indirect ? ? ? 0.25144952 - DSS N 15 "methyl protons" ppm 0 internal indirect ? ? ? 0.10132905 - - stop_ - -save_ - - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details -; -Please note that the chemical shifts 1H and 15N resonances have been extracted -from TROSY-based experiments (no TROSY correction has been performed. -; - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name "Chv DNA Ligase" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 MET C C 174.69 0.1 1 - 2 1 MET CA C 55.22 0.3 1 - 3 1 MET CB C 32.82 0.3 1 - 4 2 ALA H H 8.10 0.006 1 - 5 2 ALA C C 177.39 0.1 1 - 6 2 ALA CA C 53.35 0.3 1 - 7 2 ALA CB C 19.41 0.3 1 - 8 2 ALA N N 125.65 0.05 1 - 9 3 ILE H H 7.82 0.006 1 - 10 3 ILE CA C 60.99 0.3 1 - 11 3 ILE CB C 38.89 0.3 1 - 12 3 ILE N N 117.35 0.05 1 - 13 4 THR H H 5.33 0.006 1 - 14 4 THR C C 174.09 0.1 1 - 15 4 THR CA C 64.20 0.3 1 - 16 4 THR CB C 68.52 0.3 1 - 17 4 THR N N 117.95 0.05 1 - 18 5 LYS H H 6.66 0.006 1 - 19 5 LYS CA C 54.42 0.3 1 - 20 5 LYS CB C 35.16 0.3 1 - 21 5 LYS N N 117.75 0.05 1 - 22 6 PRO C C 175.39 0.1 1 - 23 6 PRO CA C 62.97 0.3 1 - 24 6 PRO CB C 31.24 0.3 1 - 25 7 LEU H H 7.19 0.006 1 - 26 7 LEU C C 176.69 0.1 1 - 27 7 LEU CA C 55.82 0.3 1 - 28 7 LEU CB C 41.17 0.3 1 - 29 7 LEU N N 122.45 0.05 1 - 30 8 LEU H H 7.70 0.006 1 - 31 8 LEU C C 176.09 0.1 1 - 32 8 LEU CA C 53.03 0.3 1 - 33 8 LEU CB C 44.69 0.3 1 - 34 8 LEU N N 125.65 0.05 1 - 35 9 ALA H H 8.24 0.006 1 - 36 9 ALA C C 177.99 0.1 1 - 37 9 ALA CA C 51.74 0.3 1 - 38 9 ALA CB C 22.01 0.3 1 - 39 9 ALA N N 123.05 0.05 1 - 40 10 ALA H H 8.15 0.006 1 - 41 10 ALA C C 177.09 0.1 1 - 42 10 ALA CA C 50.68 0.3 1 - 43 10 ALA CB C 18.98 0.3 1 - 44 10 ALA N N 124.45 0.05 1 - 45 11 THR H H 8.68 0.006 1 - 46 11 THR C C 172.89 0.1 1 - 47 11 THR CA C 63.99 0.3 1 - 48 11 THR CB C 69.42 0.3 1 - 49 11 THR N N 119.45 0.05 1 - 50 12 LEU H H 8.27 0.006 1 - 51 12 LEU CA C 55.12 0.3 1 - 52 12 LEU CB C 43.43 0.3 1 - 53 12 LEU N N 129.15 0.05 1 - 54 14 ASN C C 175.99 0.1 1 - 55 14 ASN CA C 51.69 0.3 1 - 56 15 ILE H H 8.88 0.006 1 - 57 15 ILE CA C 64.07 0.3 1 - 58 15 ILE CB C 37.86 0.3 1 - 59 15 ILE N N 125.05 0.05 1 - 60 16 GLU C C 176.59 0.1 1 - 61 16 GLU CA C 58.61 0.3 1 - 62 16 GLU CB C 28.74 0.3 1 - 63 17 ASP H H 7.76 0.006 1 - 64 17 ASP C C 176.49 0.1 1 - 65 17 ASP CA C 55.71 0.3 1 - 66 17 ASP CB C 41.27 0.3 1 - 67 17 ASP N N 116.95 0.05 1 - 68 18 VAL H H 7.04 0.006 1 - 69 18 VAL C C 174.39 0.1 1 - 70 18 VAL CA C 63.78 0.3 1 - 71 18 VAL CB C 31.40 0.3 1 - 72 18 VAL N N 121.45 0.05 1 - 73 19 GLN H H 8.37 0.006 1 - 74 19 GLN C C 173.79 0.1 1 - 75 19 GLN CA C 54.34 0.3 1 - 76 19 GLN CB C 29.53 0.3 1 - 77 19 GLN N N 126.85 0.05 1 - 78 20 PHE H H 8.26 0.006 1 - 79 20 PHE CA C 56.33 0.3 1 - 80 20 PHE CB C 40.57 0.3 1 - 81 20 PHE N N 120.05 0.05 1 - 82 21 PRO C C 175.49 0.1 1 - 83 21 PRO CA C 62.89 0.3 1 - 84 22 CYS H H 9.10 0.006 1 - 85 22 CYS C C 171.69 0.1 1 - 86 22 CYS CA C 55.50 0.3 1 - 87 22 CYS CB C 31.38 0.3 1 - 88 22 CYS N N 115.55 0.05 1 - 89 23 LEU H H 8.51 0.006 1 - 90 23 LEU C C 175.99 0.1 1 - 91 23 LEU CA C 53.50 0.3 1 - 92 23 LEU CB C 44.27 0.3 1 - 93 23 LEU N N 120.35 0.05 1 - 94 24 ALA H H 9.12 0.006 1 - 95 24 ALA C C 175.79 0.1 1 - 96 24 ALA CA C 51.12 0.3 1 - 97 24 ALA CB C 23.21 0.3 1 - 98 24 ALA N N 129.55 0.05 1 - 99 25 THR H H 8.59 0.006 1 - 100 25 THR CA C 58.99 0.3 1 - 101 25 THR CB C 71.25 0.3 1 - 102 25 THR N N 109.05 0.05 1 - 103 26 PRO C C 175.09 0.1 1 - 104 26 PRO CA C 62.31 0.3 1 - 105 26 PRO CB C 31.39 0.3 1 - 106 27 LYS H H 7.63 0.006 1 - 107 27 LYS C C 174.69 0.1 1 - 108 27 LYS CA C 57.09 0.3 1 - 109 27 LYS CB C 33.50 0.3 1 - 110 27 LYS N N 121.35 0.05 1 - 111 28 ILE H H 9.40 0.006 1 - 112 28 ILE C C 175.59 0.1 1 - 113 28 ILE CA C 58.55 0.3 1 - 114 28 ILE CB C 36.95 0.3 1 - 115 28 ILE N N 129.75 0.05 1 - 116 29 ASP H H 8.70 0.006 1 - 117 29 ASP C C 174.99 0.1 1 - 118 29 ASP CA C 52.97 0.3 1 - 119 29 ASP CB C 41.51 0.3 1 - 120 29 ASP N N 128.55 0.05 1 - 121 30 GLY H H 7.74 0.006 1 - 122 30 GLY C C 171.99 0.1 1 - 123 30 GLY CA C 45.59 0.3 1 - 124 30 GLY N N 112.05 0.05 1 - 125 31 ILE H H 9.04 0.006 1 - 126 31 ILE C C 175.79 0.1 1 - 127 31 ILE CA C 58.19 0.3 1 - 128 31 ILE CB C 38.11 0.3 1 - 129 31 ILE N N 121.15 0.05 1 - 130 32 ARG H H 8.51 0.006 1 - 131 32 ARG C C 175.59 0.1 1 - 132 32 ARG CA C 56.12 0.3 1 - 133 32 ARG CB C 31.04 0.3 1 - 134 32 ARG N N 131.55 0.05 1 - 135 33 SER H H 8.76 0.006 1 - 136 33 SER C C 173.29 0.1 1 - 137 33 SER CA C 57.77 0.3 1 - 138 33 SER CB C 65.58 0.3 1 - 139 33 SER N N 119.95 0.05 1 - 140 34 VAL H H 8.19 0.006 1 - 141 34 VAL C C 174.89 0.1 1 - 142 34 VAL CA C 58.35 0.3 1 - 143 34 VAL CB C 34.72 0.3 1 - 144 34 VAL N N 125.75 0.05 1 - 145 35 LYS H H 8.61 0.006 1 - 146 35 LYS C C 176.99 0.1 1 - 147 35 LYS CA C 55.92 0.3 1 - 148 35 LYS CB C 33.10 0.3 1 - 149 35 LYS N N 124.35 0.05 1 - 150 36 GLN H H 8.31 0.006 1 - 151 36 GLN CA C 56.01 0.3 1 - 152 36 GLN CB C 29.54 0.3 1 - 153 36 GLN N N 132.95 0.05 1 - 154 38 GLN CA C 53.50 0.3 1 - 155 38 GLN CB C 30.81 0.3 1 - 156 39 MET H H 8.09 0.006 1 - 157 39 MET C C 175.99 0.1 1 - 158 39 MET CA C 53.97 0.3 1 - 159 39 MET CB C 27.37 0.3 1 - 160 39 MET N N 115.85 0.05 1 - 161 40 LEU H H 8.99 0.006 1 - 162 40 LEU C C 177.99 0.1 1 - 163 40 LEU CA C 52.57 0.3 1 - 164 40 LEU CB C 45.22 0.3 1 - 165 40 LEU N N 123.15 0.05 1 - 166 41 SER H H 9.18 0.006 1 - 167 41 SER C C 175.69 0.1 1 - 168 41 SER CA C 57.33 0.3 1 - 169 41 SER CB C 65.72 0.3 1 - 170 41 SER N N 117.85 0.05 1 - 171 42 ARG H H 9.28 0.006 1 - 172 42 ARG C C 175.99 0.1 1 - 173 42 ARG CA C 58.98 0.3 1 - 174 42 ARG CB C 29.46 0.3 1 - 175 42 ARG N N 117.95 0.05 1 - 176 43 THR H H 7.57 0.006 1 - 177 43 THR C C 176.99 0.1 1 - 178 43 THR CA C 61.49 0.3 1 - 179 43 THR CB C 68.50 0.3 1 - 180 43 THR N N 107.65 0.05 1 - 181 44 PHE H H 8.44 0.006 1 - 182 44 PHE C C 173.99 0.1 1 - 183 44 PHE CA C 59.14 0.3 1 - 184 44 PHE CB C 33.86 0.3 1 - 185 44 PHE N N 118.35 0.05 1 - 186 45 LYS H H 7.16 0.006 1 - 187 45 LYS CA C 53.15 0.3 1 - 188 45 LYS CB C 31.80 0.3 1 - 189 45 LYS N N 117.15 0.05 1 - 190 46 PRO C C 177.59 0.1 1 - 191 46 PRO CA C 63.48 0.3 1 - 192 46 PRO CB C 31.59 0.3 1 - 193 47 ILE H H 7.82 0.006 1 - 194 47 ILE CA C 60.79 0.3 1 - 195 47 ILE CB C 36.18 0.3 1 - 196 47 ILE N N 121.65 0.05 1 - 197 48 ARG H H 7.56 0.006 1 - 198 48 ARG C C 176.19 0.1 1 - 199 48 ARG CA C 58.31 0.3 1 - 200 48 ARG CB C 29.90 0.3 1 - 201 48 ARG N N 125.45 0.05 1 - 202 49 ASN H H 7.22 0.006 1 - 203 49 ASN C C 175.49 0.1 1 - 204 49 ASN CA C 54.20 0.3 1 - 205 49 ASN CB C 36.81 0.3 1 - 206 49 ASN N N 116.85 0.05 1 - 207 50 SER H H 8.29 0.006 1 - 208 50 SER C C 176.19 0.1 1 - 209 50 SER CA C 61.65 0.3 1 - 210 50 SER CB C 62.98 0.3 1 - 211 50 SER N N 125.55 0.05 1 - 212 51 VAL H H 7.61 0.006 1 - 213 51 VAL C C 177.79 0.1 1 - 214 51 VAL CA C 66.43 0.3 1 - 215 51 VAL CB C 31.64 0.3 1 - 216 51 VAL N N 124.25 0.05 1 - 217 52 MET H H 7.13 0.006 1 - 218 52 MET C C 177.49 0.1 1 - 219 52 MET CA C 59.64 0.3 1 - 220 52 MET CB C 32.80 0.3 1 - 221 52 MET N N 117.15 0.05 1 - 222 53 ASN H H 8.10 0.006 1 - 223 53 ASN C C 177.69 0.1 1 - 224 53 ASN CA C 56.34 0.3 1 - 225 53 ASN CB C 39.10 0.3 1 - 226 53 ASN N N 114.25 0.05 1 - 227 54 ARG H H 8.33 0.006 1 - 228 54 ARG C C 178.69 0.1 1 - 229 54 ARG CA C 60.60 0.3 1 - 230 54 ARG CB C 29.67 0.3 1 - 231 54 ARG N N 121.35 0.05 1 - 232 55 LEU H H 8.13 0.006 1 - 233 55 LEU C C 178.99 0.1 1 - 234 55 LEU CA C 58.17 0.3 1 - 235 55 LEU CB C 42.73 0.3 1 - 236 55 LEU N N 118.05 0.05 1 - 237 56 LEU H H 7.68 0.006 1 - 238 56 LEU C C 177.99 0.1 1 - 239 56 LEU CA C 57.90 0.3 1 - 240 56 LEU CB C 39.55 0.3 1 - 241 56 LEU N N 116.15 0.05 1 - 242 57 THR H H 8.29 0.006 1 - 243 57 THR C C 176.19 0.1 1 - 244 57 THR CA C 68.23 0.3 1 - 245 57 THR N N 115.05 0.05 1 - 246 58 GLU H H 7.50 0.006 1 - 247 58 GLU C C 178.09 0.1 1 - 248 58 GLU CA C 58.80 0.3 1 - 249 58 GLU CB C 29.61 0.3 1 - 250 58 GLU N N 119.15 0.05 1 - 251 59 LEU H H 7.20 0.006 1 - 252 59 LEU C C 176.89 0.1 1 - 253 59 LEU CA C 57.18 0.3 1 - 254 59 LEU CB C 44.79 0.3 1 - 255 59 LEU N N 118.25 0.05 1 - 256 60 LEU H H 7.59 0.006 1 - 257 60 LEU CA C 51.75 0.3 1 - 258 60 LEU CB C 41.04 0.3 1 - 259 60 LEU N N 117.25 0.05 1 - 260 61 PRO C C 178.29 0.1 1 - 261 61 PRO CA C 61.43 0.3 1 - 262 61 PRO CB C 31.50 0.3 1 - 263 62 GLU H H 8.41 0.006 1 - 264 62 GLU C C 176.29 0.1 1 - 265 62 GLU CA C 57.63 0.3 1 - 266 62 GLU CB C 29.79 0.3 1 - 267 62 GLU N N 123.15 0.05 1 - 268 63 GLY H H 8.29 0.006 1 - 269 63 GLY C C 175.29 0.1 1 - 270 63 GLY CA C 45.37 0.3 1 - 271 63 GLY N N 112.05 0.05 1 - 272 64 SER H H 7.16 0.006 1 - 273 64 SER C C 175.79 0.1 1 - 274 64 SER CA C 62.35 0.3 1 - 275 64 SER CB C 64.29 0.3 1 - 276 64 SER N N 116.65 0.05 1 - 277 65 ASP H H 8.26 0.006 1 - 278 65 ASP C C 174.39 0.1 1 - 279 65 ASP CA C 52.72 0.3 1 - 280 65 ASP CB C 44.97 0.3 1 - 281 65 ASP N N 121.75 0.05 1 - 282 66 GLY H H 7.51 0.006 1 - 283 66 GLY C C 171.79 0.1 1 - 284 66 GLY CA C 46.25 0.3 1 - 285 66 GLY N N 117.85 0.05 1 - 286 67 GLU H H 7.66 0.006 1 - 287 67 GLU C C 174.39 0.1 1 - 288 67 GLU CA C 53.85 0.3 1 - 289 67 GLU CB C 33.75 0.3 1 - 290 67 GLU N N 116.75 0.05 1 - 291 68 ILE H H 9.12 0.006 1 - 292 68 ILE C C 175.29 0.1 1 - 293 68 ILE CA C 61.66 0.3 1 - 294 68 ILE CB C 40.02 0.3 1 - 295 68 ILE N N 124.25 0.05 1 - 296 69 SER H H 8.88 0.006 1 - 297 69 SER C C 172.59 0.1 1 - 298 69 SER CA C 57.51 0.3 1 - 299 69 SER CB C 65.97 0.3 1 - 300 69 SER N N 121.15 0.05 1 - 301 70 ILE H H 8.16 0.006 1 - 302 70 ILE C C 176.29 0.1 1 - 303 70 ILE CA C 60.91 0.3 1 - 304 70 ILE CB C 38.86 0.3 1 - 305 70 ILE N N 125.95 0.05 1 - 306 71 GLU H H 8.93 0.006 1 - 307 71 GLU C C 178.19 0.1 1 - 308 71 GLU CA C 58.50 0.3 1 - 309 71 GLU CB C 28.97 0.3 1 - 310 71 GLU N N 129.65 0.05 1 - 311 72 GLY H H 8.91 0.006 1 - 312 72 GLY C C 173.39 0.1 1 - 313 72 GLY CA C 45.95 0.3 1 - 314 72 GLY N N 114.15 0.05 1 - 315 73 ALA H H 7.55 0.006 1 - 316 73 ALA C C 178.69 0.1 1 - 317 73 ALA CA C 51.18 0.3 1 - 318 73 ALA CB C 20.89 0.3 1 - 319 73 ALA N N 123.25 0.05 1 - 320 74 THR H H 8.63 0.006 1 - 321 74 THR CA C 61.36 0.3 1 - 322 74 THR CB C 71.66 0.3 1 - 323 74 THR N N 111.95 0.05 1 - 324 75 PHE H H 9.29 0.006 1 - 325 75 PHE C C 178.79 0.1 1 - 326 75 PHE CA C 62.08 0.3 1 - 327 75 PHE CB C 38.93 0.3 1 - 328 75 PHE N N 125.25 0.05 1 - 329 76 GLN H H 8.74 0.006 1 - 330 76 GLN C C 178.29 0.1 1 - 331 76 GLN CA C 59.42 0.3 1 - 332 76 GLN CB C 27.83 0.3 1 - 333 76 GLN N N 120.95 0.05 1 - 334 77 ASP H H 7.81 0.006 1 - 335 77 ASP C C 179.29 0.1 1 - 336 77 ASP CA C 57.43 0.3 1 - 337 77 ASP CB C 40.01 0.3 1 - 338 77 ASP N N 121.45 0.05 1 - 339 78 THR H H 8.43 0.006 1 - 340 78 THR C C 175.59 0.1 1 - 341 78 THR CA C 67.21 0.3 1 - 342 78 THR N N 120.95 0.05 1 - 343 79 THR H H 8.18 0.006 1 - 344 79 THR C C 175.89 0.1 1 - 345 79 THR CA C 67.82 0.3 1 - 346 79 THR N N 118.15 0.05 1 - 347 80 SER H H 7.84 0.006 1 - 348 80 SER C C 176.39 0.1 1 - 349 80 SER CA C 61.58 0.3 1 - 350 80 SER CB C 62.68 0.3 1 - 351 80 SER N N 115.45 0.05 1 - 352 81 ALA H H 7.67 0.006 1 - 353 81 ALA C C 178.19 0.1 1 - 354 81 ALA CA C 55.63 0.3 1 - 355 81 ALA CB C 18.84 0.3 1 - 356 81 ALA N N 123.25 0.05 1 - 357 82 VAL H H 7.67 0.006 1 - 358 82 VAL C C 176.19 0.1 1 - 359 82 VAL CA C 64.86 0.3 1 - 360 82 VAL CB C 33.10 0.3 1 - 361 82 VAL N N 115.45 0.05 1 - 362 83 MET H H 8.04 0.006 1 - 363 83 MET C C 175.89 0.1 1 - 364 83 MET CA C 54.21 0.3 1 - 365 83 MET N N 112.45 0.05 1 - 366 84 THR H H 7.00 0.006 1 - 367 84 THR C C 174.09 0.1 1 - 368 84 THR CA C 61.88 0.3 1 - 369 84 THR CB C 70.49 0.3 1 - 370 84 THR N N 114.15 0.05 1 - 371 85 GLY H H 8.54 0.006 1 - 372 85 GLY CA C 46.64 0.3 1 - 373 85 GLY N N 112.95 0.05 1 - 374 90 ASN C C 174.39 0.1 1 - 375 91 ALA H H 5.75 0.006 1 - 376 91 ALA C C 176.29 0.1 1 - 377 91 ALA CA C 52.15 0.3 1 - 378 91 ALA CB C 18.85 0.3 1 - 379 91 ALA N N 123.05 0.05 1 - 380 92 LYS H H 8.02 0.006 1 - 381 92 LYS C C 177.29 0.1 1 - 382 92 LYS CA C 56.81 0.3 1 - 383 92 LYS CB C 32.70 0.3 1 - 384 92 LYS N N 119.65 0.05 1 - 385 93 PHE H H 7.99 0.006 1 - 386 93 PHE C C 172.39 0.1 1 - 387 93 PHE CA C 56.31 0.3 1 - 388 93 PHE CB C 40.68 0.3 1 - 389 93 PHE N N 116.45 0.05 1 - 390 94 SER H H 9.04 0.006 1 - 391 94 SER C C 172.59 0.1 1 - 392 94 SER CA C 56.94 0.3 1 - 393 94 SER CB C 66.17 0.3 1 - 394 94 SER N N 115.05 0.05 1 - 395 95 TYR H H 8.67 0.006 1 - 396 95 TYR C C 174.19 0.1 1 - 397 95 TYR CA C 57.07 0.3 1 - 398 95 TYR CB C 41.90 0.3 1 - 399 95 TYR N N 122.85 0.05 1 - 400 96 TYR H H 8.85 0.006 1 - 401 96 TYR C C 173.09 0.1 1 - 402 96 TYR CA C 57.40 0.3 1 - 403 96 TYR CB C 39.20 0.3 1 - 404 96 TYR N N 128.35 0.05 1 - 405 97 TRP H H 8.48 0.006 1 - 406 97 TRP C C 174.09 0.1 1 - 407 97 TRP CA C 54.28 0.3 1 - 408 97 TRP CB C 31.06 0.3 1 - 409 97 TRP N N 127.45 0.05 1 - 410 98 PHE H H 8.46 0.006 1 - 411 98 PHE C C 175.59 0.1 1 - 412 98 PHE CA C 54.46 0.3 1 - 413 98 PHE CB C 40.95 0.3 1 - 414 98 PHE N N 120.25 0.05 1 - 415 99 ASP H H 8.78 0.006 1 - 416 99 ASP C C 174.49 0.1 1 - 417 99 ASP CA C 53.98 0.3 1 - 418 99 ASP CB C 45.08 0.3 1 - 419 99 ASP N N 122.65 0.05 1 - 420 100 TYR H H 10.26 0.006 1 - 421 100 TYR C C 173.09 0.1 1 - 422 100 TYR CA C 54.57 0.3 1 - 423 100 TYR CB C 40.63 0.3 1 - 424 100 TYR N N 125.05 0.05 1 - 425 101 VAL H H 8.76 0.006 1 - 426 101 VAL C C 174.29 0.1 1 - 427 101 VAL CA C 61.70 0.3 1 - 428 101 VAL CB C 32.07 0.3 1 - 429 101 VAL N N 131.45 0.05 1 - 430 102 THR H H 8.05 0.006 1 - 431 102 THR C C 174.89 0.1 1 - 432 102 THR CA C 60.72 0.3 1 - 433 102 THR CB C 69.06 0.3 1 - 434 102 THR N N 117.35 0.05 1 - 435 103 ASP H H 8.57 0.006 1 - 436 103 ASP C C 175.59 0.1 1 - 437 103 ASP CA C 55.18 0.3 1 - 438 103 ASP CB C 41.23 0.3 1 - 439 103 ASP N N 118.45 0.05 1 - 440 104 ASP H H 7.75 0.006 1 - 441 104 ASP CA C 51.69 0.3 1 - 442 104 ASP CB C 42.63 0.3 1 - 443 104 ASP N N 118.05 0.05 1 - 444 105 PRO C C 174.69 0.1 1 - 445 105 PRO CA C 64.71 0.3 1 - 446 105 PRO CB C 32.13 0.3 1 - 447 106 LEU H H 8.19 0.006 1 - 448 106 LEU C C 177.79 0.1 1 - 449 106 LEU CA C 54.96 0.3 1 - 450 106 LEU CB C 39.90 0.3 1 - 451 106 LEU N N 116.55 0.05 1 - 452 107 LYS H H 7.12 0.006 1 - 453 107 LYS C C 175.49 0.1 1 - 454 107 LYS CA C 57.64 0.3 1 - 455 107 LYS CB C 32.95 0.3 1 - 456 107 LYS N N 123.05 0.05 1 - 457 108 LYS H H 8.74 0.006 1 - 458 108 LYS C C 179.09 0.1 1 - 459 108 LYS CA C 57.74 0.3 1 - 460 108 LYS CB C 34.09 0.3 1 - 461 108 LYS N N 125.85 0.05 1 - 462 109 TYR H H 8.26 0.006 1 - 463 109 TYR C C 176.29 0.1 1 - 464 109 TYR CA C 62.18 0.3 1 - 465 109 TYR CB C 37.70 0.3 1 - 466 109 TYR N N 125.65 0.05 1 - 467 110 ILE H H 8.32 0.006 1 - 468 110 ILE C C 176.39 0.1 1 - 469 110 ILE CA C 64.26 0.3 1 - 470 110 ILE CB C 38.07 0.3 1 - 471 110 ILE N N 113.75 0.05 1 - 472 111 ASP H H 6.99 0.006 1 - 473 111 ASP C C 178.59 0.1 1 - 474 111 ASP CA C 57.30 0.3 1 - 475 111 ASP CB C 40.77 0.3 1 - 476 111 ASP N N 122.45 0.05 1 - 477 112 ARG H H 8.27 0.006 1 - 478 112 ARG C C 179.59 0.1 1 - 479 112 ARG CA C 61.11 0.3 1 - 480 112 ARG CB C 27.35 0.3 1 - 481 112 ARG N N 124.75 0.05 1 - 482 113 VAL H H 8.18 0.006 1 - 483 113 VAL C C 178.79 0.1 1 - 484 113 VAL CA C 66.16 0.3 1 - 485 113 VAL CB C 30.75 0.3 1 - 486 113 VAL N N 118.75 0.05 1 - 487 114 GLU H H 7.25 0.006 1 - 488 114 GLU C C 178.79 0.1 1 - 489 114 GLU CA C 59.71 0.3 1 - 490 114 GLU CB C 28.32 0.3 1 - 491 114 GLU N N 120.95 0.05 1 - 492 115 ASP H H 7.91 0.006 1 - 493 115 ASP C C 180.09 0.1 1 - 494 115 ASP CA C 58.24 0.3 1 - 495 115 ASP CB C 39.86 0.3 1 - 496 115 ASP N N 119.85 0.05 1 - 497 116 MET H H 7.86 0.006 1 - 498 116 MET C C 177.09 0.1 1 - 499 116 MET CA C 60.14 0.3 1 - 500 116 MET CB C 33.05 0.3 1 - 501 116 MET N N 123.55 0.05 1 - 502 117 LYS H H 8.37 0.006 1 - 503 117 LYS C C 180.09 0.1 1 - 504 117 LYS CA C 60.52 0.3 1 - 505 117 LYS CB C 31.96 0.3 1 - 506 117 LYS N N 118.95 0.05 1 - 507 118 ASN H H 8.89 0.006 1 - 508 118 ASN CA C 56.23 0.3 1 - 509 118 ASN CB C 38.05 0.3 1 - 510 118 ASN N N 118.35 0.05 1 - 511 119 TYR H H 8.19 0.006 1 - 512 119 TYR C C 179.39 0.1 1 - 513 119 TYR CA C 63.58 0.3 1 - 514 119 TYR CB C 38.75 0.3 1 - 515 119 TYR N N 122.45 0.05 1 - 516 120 ILE H H 8.24 0.006 1 - 517 120 ILE C C 177.29 0.1 1 - 518 120 ILE CA C 65.63 0.3 1 - 519 120 ILE CB C 37.83 0.3 1 - 520 120 ILE N N 119.45 0.05 1 - 521 121 THR H H 7.91 0.006 1 - 522 121 THR C C 176.09 0.1 1 - 523 121 THR CA C 66.60 0.3 1 - 524 121 THR CB C 68.89 0.3 1 - 525 121 THR N N 115.75 0.05 1 - 526 122 VAL H H 7.17 0.006 1 - 527 122 VAL C C 175.09 0.1 1 - 528 122 VAL CA C 63.36 0.3 1 - 529 122 VAL CB C 32.00 0.3 1 - 530 122 VAL N N 116.25 0.05 1 - 531 123 HIS H H 7.58 0.006 1 - 532 123 HIS CA C 53.49 0.3 1 - 533 123 HIS CB C 28.14 0.3 1 - 534 123 HIS N N 118.15 0.05 1 - 535 124 PRO C C 179.29 0.1 1 - 536 124 PRO CA C 65.78 0.3 1 - 537 124 PRO CB C 31.27 0.3 1 - 538 125 HIS H H 8.10 0.006 1 - 539 125 HIS C C 178.59 0.1 1 - 540 125 HIS CA C 58.31 0.3 1 - 541 125 HIS CB C 28.92 0.3 1 - 542 125 HIS N N 116.25 0.05 1 - 543 126 ILE H H 7.44 0.006 1 - 544 126 ILE C C 175.89 0.1 1 - 545 126 ILE CA C 64.57 0.3 1 - 546 126 ILE CB C 36.95 0.3 1 - 547 126 ILE N N 117.95 0.05 1 - 548 127 LEU H H 7.08 0.006 1 - 549 127 LEU C C 177.99 0.1 1 - 550 127 LEU CA C 55.07 0.3 1 - 551 127 LEU CB C 41.23 0.3 1 - 552 127 LEU N N 116.25 0.05 1 - 553 128 GLU H H 7.43 0.006 1 - 554 128 GLU C C 175.69 0.1 1 - 555 128 GLU CA C 55.05 0.3 1 - 556 128 GLU CB C 30.45 0.3 1 - 557 128 GLU N N 118.15 0.05 1 - 558 129 HIS H H 7.95 0.006 1 - 559 129 HIS C C 176.09 0.1 1 - 560 129 HIS CA C 60.30 0.3 1 - 561 129 HIS CB C 31.23 0.3 1 - 562 129 HIS N N 125.05 0.05 1 - 563 130 ALA H H 7.97 0.006 1 - 564 130 ALA C C 178.19 0.1 1 - 565 130 ALA CA C 54.52 0.3 1 - 566 130 ALA CB C 19.08 0.3 1 - 567 130 ALA N N 126.55 0.05 1 - 568 131 GLN H H 10.05 0.006 1 - 569 131 GLN C C 174.39 0.1 1 - 570 131 GLN CA C 57.43 0.3 1 - 571 131 GLN CB C 30.80 0.3 1 - 572 131 GLN N N 122.15 0.05 1 - 573 132 VAL H H 8.09 0.006 1 - 574 132 VAL C C 173.29 0.1 1 - 575 132 VAL CA C 58.20 0.3 1 - 576 132 VAL CB C 32.33 0.3 1 - 577 132 VAL N N 119.45 0.05 1 - 578 133 LYS H H 8.27 0.006 1 - 579 133 LYS C C 174.89 0.1 1 - 580 133 LYS CA C 55.00 0.3 1 - 581 133 LYS CB C 32.21 0.3 1 - 582 133 LYS N N 129.65 0.05 1 - 583 134 ILE H H 7.99 0.006 1 - 584 134 ILE C C 175.09 0.1 1 - 585 134 ILE CA C 60.18 0.3 1 - 586 134 ILE CB C 36.62 0.3 1 - 587 134 ILE N N 128.35 0.05 1 - 588 135 ILE H H 8.93 0.006 1 - 589 135 ILE CA C 58.68 0.3 1 - 590 135 ILE CB C 39.46 0.3 1 - 591 135 ILE N N 129.15 0.05 1 - 592 136 PRO C C 176.49 0.1 1 - 593 136 PRO CA C 62.19 0.3 1 - 594 136 PRO CB C 30.98 0.3 1 - 595 137 LEU H H 8.85 0.006 1 - 596 137 LEU C C 173.49 0.1 1 - 597 137 LEU CA C 53.40 0.3 1 - 598 137 LEU CB C 41.10 0.3 1 - 599 137 LEU N N 129.25 0.05 1 - 600 138 ILE H H 7.74 0.006 1 - 601 138 ILE CA C 56.34 0.3 1 - 602 138 ILE CB C 36.60 0.3 1 - 603 138 ILE N N 127.25 0.05 1 - 604 139 PRO C C 175.89 0.1 1 - 605 139 PRO CA C 62.67 0.3 1 - 606 140 VAL H H 8.66 0.006 1 - 607 140 VAL C C 175.39 0.1 1 - 608 140 VAL CA C 60.43 0.3 1 - 609 140 VAL CB C 33.79 0.3 1 - 610 140 VAL N N 117.55 0.05 1 - 611 141 GLU H H 8.53 0.006 1 - 612 141 GLU C C 174.79 0.1 1 - 613 141 GLU CA C 57.25 0.3 1 - 614 141 GLU CB C 30.30 0.3 1 - 615 141 GLU N N 126.05 0.05 1 - 616 142 ILE H H 8.74 0.006 1 - 617 142 ILE C C 176.39 0.1 1 - 618 142 ILE CA C 58.73 0.3 1 - 619 142 ILE CB C 37.07 0.3 1 - 620 142 ILE N N 127.85 0.05 1 - 621 143 ASN H H 9.11 0.006 1 - 622 143 ASN C C 174.19 0.1 1 - 623 143 ASN CA C 55.36 0.3 1 - 624 143 ASN CB C 41.69 0.3 1 - 625 143 ASN N N 122.65 0.05 1 - 626 144 ASN H H 6.89 0.006 1 - 627 144 ASN C C 174.29 0.1 1 - 628 144 ASN CA C 52.05 0.3 1 - 629 144 ASN CB C 39.53 0.3 1 - 630 144 ASN N N 112.65 0.05 1 - 631 145 ILE H H 8.01 0.006 1 - 632 145 ILE C C 175.89 0.1 1 - 633 145 ILE CA C 64.61 0.3 1 - 634 145 ILE CB C 37.98 0.3 1 - 635 145 ILE N N 118.35 0.05 1 - 636 146 THR H H 7.67 0.006 1 - 637 146 THR C C 175.09 0.1 1 - 638 146 THR CA C 67.48 0.3 1 - 639 146 THR CB C 68.23 0.3 1 - 640 146 THR N N 119.25 0.05 1 - 641 147 GLU H H 8.19 0.006 1 - 642 147 GLU CA C 59.10 0.3 1 - 643 147 GLU CB C 30.28 0.3 1 - 644 147 GLU N N 120.75 0.05 1 - 645 154 ASP H H 8.31 0.006 1 - 646 154 ASP C C 179.99 0.1 1 - 647 154 ASP CA C 57.69 0.3 1 - 648 154 ASP CB C 40.78 0.3 1 - 649 154 ASP N N 118.85 0.05 1 - 650 155 VAL H H 8.41 0.006 1 - 651 155 VAL CA C 66.25 0.3 1 - 652 155 VAL CB C 30.87 0.3 1 - 653 155 VAL N N 117.95 0.05 1 - 654 156 LEU H H 8.02 0.006 1 - 655 156 LEU C C 182.44 0.1 1 - 656 156 LEU CA C 57.46 0.3 1 - 657 156 LEU N N 121.85 0.05 1 - 658 157 SER H H 7.88 0.006 1 - 659 157 SER C C 174.99 0.1 1 - 660 157 SER CA C 61.43 0.3 1 - 661 157 SER CB C 63.13 0.3 1 - 662 157 SER N N 116.25 0.05 1 - 663 158 LYS H H 7.26 0.006 1 - 664 158 LYS C C 176.29 0.1 1 - 665 158 LYS CA C 56.19 0.3 1 - 666 158 LYS CB C 33.15 0.3 1 - 667 158 LYS N N 120.45 0.05 1 - 668 159 GLY H H 7.58 0.006 1 - 669 159 GLY C C 174.39 0.1 1 - 670 159 GLY CA C 45.52 0.3 1 - 671 159 GLY N N 106.05 0.05 1 - 672 160 PHE H H 7.46 0.006 1 - 673 160 PHE C C 175.89 0.1 1 - 674 160 PHE CA C 57.91 0.3 1 - 675 160 PHE CB C 39.07 0.3 1 - 676 160 PHE N N 119.55 0.05 1 - 677 161 GLU H H 9.02 0.006 1 - 678 161 GLU C C 176.09 0.1 1 - 679 161 GLU CA C 56.92 0.3 1 - 680 161 GLU CB C 30.51 0.3 1 - 681 161 GLU N N 117.05 0.05 1 - 682 162 GLY H H 7.12 0.006 1 - 683 162 GLY C C 174.89 0.1 1 - 684 162 GLY CA C 45.19 0.3 1 - 685 162 GLY N N 103.75 0.05 1 - 686 163 VAL H H 8.41 0.006 1 - 687 163 VAL C C 173.09 0.1 1 - 688 163 VAL CA C 61.24 0.3 1 - 689 163 VAL CB C 36.41 0.3 1 - 690 163 VAL N N 120.15 0.05 1 - 691 164 MET H H 8.96 0.006 1 - 692 164 MET C C 175.09 0.1 1 - 693 164 MET CA C 52.11 0.3 1 - 694 164 MET CB C 29.96 0.3 1 - 695 164 MET N N 123.25 0.05 1 - 696 165 ILE H H 8.92 0.006 1 - 697 165 ILE C C 175.29 0.1 1 - 698 165 ILE CA C 60.78 0.3 1 - 699 165 ILE CB C 41.54 0.3 1 - 700 165 ILE N N 120.85 0.05 1 - 701 166 ARG H H 8.65 0.006 1 - 702 166 ARG C C 176.39 0.1 1 - 703 166 ARG CA C 54.70 0.3 1 - 704 166 ARG CB C 34.45 0.3 1 - 705 166 ARG N N 122.35 0.05 1 - 706 167 LYS H H 6.92 0.006 1 - 707 167 LYS CA C 54.51 0.3 1 - 708 167 LYS CB C 32.91 0.3 1 - 709 167 LYS N N 121.55 0.05 1 - 710 168 PRO C C 175.29 0.1 1 - 711 168 PRO CA C 66.93 0.3 1 - 712 168 PRO CB C 32.02 0.3 1 - 713 169 ASP H H 8.34 0.006 1 - 714 169 ASP C C 176.69 0.1 1 - 715 169 ASP CA C 52.45 0.3 1 - 716 169 ASP CB C 39.13 0.3 1 - 717 169 ASP N N 109.85 0.05 1 - 718 170 GLY H H 7.45 0.006 1 - 719 170 GLY CA C 46.03 0.3 1 - 720 170 GLY N N 105.65 0.05 1 - 721 171 LYS H H 8.15 0.006 1 - 722 171 LYS C C 174.79 0.1 1 - 723 171 LYS CA C 55.74 0.3 1 - 724 171 LYS CB C 33.27 0.3 1 - 725 171 LYS N N 122.65 0.05 1 - 726 172 TYR H H 9.07 0.006 1 - 727 172 TYR C C 173.49 0.1 1 - 728 172 TYR CA C 59.33 0.3 1 - 729 172 TYR CB C 36.99 0.3 1 - 730 172 TYR N N 124.95 0.05 1 - 731 173 LYS H H 5.56 0.006 1 - 732 173 LYS C C 173.29 0.1 1 - 733 173 LYS CA C 55.51 0.3 1 - 734 173 LYS CB C 35.12 0.3 1 - 735 173 LYS N N 128.25 0.05 1 - 736 174 PHE H H 7.98 0.006 1 - 737 174 PHE C C 175.59 0.1 1 - 738 174 PHE CA C 52.98 0.3 1 - 739 174 PHE CB C 35.52 0.3 1 - 740 174 PHE N N 125.95 0.05 1 - 741 175 GLY H H 7.58 0.006 1 - 742 175 GLY C C 173.69 0.1 1 - 743 175 GLY CA C 44.06 0.3 1 - 744 175 GLY N N 111.35 0.05 1 - 745 176 ARG H H 8.42 0.006 1 - 746 176 ARG CA C 55.78 0.3 1 - 747 176 ARG CB C 30.57 0.3 1 - 748 176 ARG N N 120.35 0.05 1 - 749 177 SER H H 8.27 0.006 1 - 750 177 SER C C 174.39 0.1 1 - 751 177 SER CA C 58.86 0.3 1 - 752 177 SER CB C 64.75 0.3 1 - 753 177 SER N N 122.05 0.05 1 - 754 178 THR H H 9.34 0.006 1 - 755 178 THR C C 177.19 0.1 1 - 756 178 THR CA C 60.94 0.3 1 - 757 178 THR CB C 70.72 0.3 1 - 758 178 THR N N 117.85 0.05 1 - 759 179 LEU H H 8.74 0.006 1 - 760 179 LEU C C 175.89 0.1 1 - 761 179 LEU CA C 58.25 0.3 1 - 762 179 LEU CB C 41.56 0.3 1 - 763 179 LEU N N 124.35 0.05 1 - 764 180 LYS H H 8.13 0.006 1 - 765 180 LYS C C 179.39 0.1 1 - 766 180 LYS CA C 58.57 0.3 1 - 767 180 LYS CB C 31.76 0.3 1 - 768 180 LYS N N 118.65 0.05 1 - 769 181 GLU H H 7.67 0.006 1 - 770 181 GLU C C 179.39 0.1 1 - 771 181 GLU CA C 58.41 0.3 1 - 772 181 GLU CB C 30.11 0.3 1 - 773 181 GLU N N 116.75 0.05 1 - 774 182 GLY H H 7.15 0.006 1 - 775 182 GLY C C 173.49 0.1 1 - 776 182 GLY CA C 46.21 0.3 1 - 777 182 GLY N N 101.35 0.05 1 - 778 183 ILE H H 6.67 0.006 1 - 779 183 ILE C C 176.39 0.1 1 - 780 183 ILE CA C 65.33 0.3 1 - 781 183 ILE CB C 38.67 0.3 1 - 782 183 ILE N N 119.25 0.05 1 - 783 184 LEU H H 6.93 0.006 1 - 784 184 LEU C C 172.79 0.1 1 - 785 184 LEU CA C 55.21 0.3 1 - 786 184 LEU CB C 43.52 0.3 1 - 787 184 LEU N N 116.15 0.05 1 - 788 185 LEU H H 9.25 0.006 1 - 789 185 LEU C C 174.69 0.1 1 - 790 185 LEU CA C 52.66 0.3 1 - 791 185 LEU CB C 44.91 0.3 1 - 792 185 LEU N N 127.75 0.05 1 - 793 186 LYS H H 8.71 0.006 1 - 794 186 LYS CA C 54.79 0.3 1 - 795 186 LYS CB C 34.47 0.3 1 - 796 186 LYS N N 121.95 0.05 1 - 797 190 PHE C C 176.09 0.1 1 - 798 191 LYS H H 7.86 0.006 1 - 799 191 LYS C C 174.49 0.1 1 - 800 191 LYS CA C 55.01 0.3 1 - 801 191 LYS N N 118.05 0.05 1 - 802 192 ASP H H 7.91 0.006 1 - 803 192 ASP C C 175.39 0.1 1 - 804 192 ASP CA C 54.18 0.3 1 - 805 192 ASP CB C 43.49 0.3 1 - 806 192 ASP N N 119.15 0.05 1 - 807 193 ALA H H 8.34 0.006 1 - 808 193 ALA C C 174.29 0.1 1 - 809 193 ALA CA C 51.66 0.3 1 - 810 193 ALA CB C 22.99 0.3 1 - 811 193 ALA N N 123.55 0.05 1 - 812 194 GLU H H 7.80 0.006 1 - 813 194 GLU C C 175.69 0.1 1 - 814 194 GLU CA C 54.78 0.3 1 - 815 194 GLU CB C 33.39 0.3 1 - 816 194 GLU N N 117.25 0.05 1 - 817 195 ALA H H 8.89 0.006 1 - 818 195 ALA C C 175.29 0.1 1 - 819 195 ALA CA C 51.66 0.3 1 - 820 195 ALA CB C 24.39 0.3 1 - 821 195 ALA N N 121.85 0.05 1 - 822 196 THR H H 8.10 0.006 1 - 823 196 THR C C 174.99 0.1 1 - 824 196 THR CA C 63.06 0.3 1 - 825 196 THR CB C 70.94 0.3 1 - 826 196 THR N N 116.85 0.05 1 - 827 197 ILE H H 9.03 0.006 1 - 828 197 ILE C C 176.69 0.1 1 - 829 197 ILE CA C 64.56 0.3 1 - 830 197 ILE CB C 37.64 0.3 1 - 831 197 ILE N N 125.15 0.05 1 - 832 198 ILE H H 9.41 0.006 1 - 833 198 ILE C C 175.79 0.1 1 - 834 198 ILE CA C 61.64 0.3 1 - 835 198 ILE CB C 39.26 0.3 1 - 836 198 ILE N N 126.15 0.05 1 - 837 199 SER H H 7.94 0.006 1 - 838 199 SER C C 172.09 0.1 1 - 839 199 SER CA C 58.02 0.3 1 - 840 199 SER CB C 63.45 0.3 1 - 841 199 SER N N 113.75 0.05 1 - 842 200 MET H H 8.35 0.006 1 - 843 200 MET C C 174.39 0.1 1 - 844 200 MET CA C 56.10 0.3 1 - 845 200 MET CB C 37.22 0.3 1 - 846 200 MET N N 116.45 0.05 1 - 847 201 THR H H 8.83 0.006 1 - 848 201 THR C C 174.19 0.1 1 - 849 201 THR CA C 62.09 0.3 1 - 850 201 THR CB C 67.70 0.3 1 - 851 201 THR N N 118.65 0.05 1 - 852 202 ALA H H 8.89 0.006 1 - 853 202 ALA C C 176.59 0.1 1 - 854 202 ALA CA C 52.49 0.3 1 - 855 202 ALA CB C 17.95 0.3 1 - 856 202 ALA N N 132.05 0.05 1 - 857 203 LEU H H 7.75 0.006 1 - 858 203 LEU C C 176.39 0.1 1 - 859 203 LEU CA C 56.19 0.3 1 - 860 203 LEU CB C 42.30 0.3 1 - 861 203 LEU N N 123.15 0.05 1 - 862 204 PHE H H 8.36 0.006 1 - 863 204 PHE CA C 57.90 0.3 1 - 864 204 PHE CB C 38.94 0.3 1 - 865 204 PHE N N 124.55 0.05 1 - 866 205 LYS H H 8.03 0.006 1 - 867 205 LYS C C 175.59 0.1 1 - 868 205 LYS CA C 56.36 0.3 1 - 869 205 LYS CB C 32.83 0.3 1 - 870 205 LYS N N 123.85 0.05 1 - 871 206 ASN H H 8.22 0.006 1 - 872 206 ASN C C 175.49 0.1 1 - 873 206 ASN CA C 53.63 0.3 1 - 874 206 ASN CB C 38.94 0.3 1 - 875 206 ASN N N 120.15 0.05 1 - 876 207 THR H H 8.01 0.006 1 - 877 207 THR CA C 62.35 0.3 1 - 878 207 THR CB C 69.83 0.3 1 - 879 207 THR N N 114.55 0.05 1 - 880 208 ASN H H 8.37 0.006 1 - 881 208 ASN C C 175.39 0.1 1 - 882 208 ASN CA C 53.67 0.3 1 - 883 208 ASN CB C 38.93 0.3 1 - 884 208 ASN N N 121.35 0.05 1 - 885 209 THR H H 7.98 0.006 1 - 886 209 THR C C 174.59 0.1 1 - 887 209 THR CA C 62.48 0.3 1 - 888 209 THR CB C 69.87 0.3 1 - 889 209 THR N N 114.75 0.05 1 - 890 210 LYS H H 8.24 0.006 1 - 891 210 LYS C C 176.79 0.1 1 - 892 210 LYS CA C 56.80 0.3 1 - 893 210 LYS CB C 32.54 0.3 1 - 894 210 LYS N N 123.65 0.05 1 - 895 211 THR H H 7.97 0.006 1 - 896 211 THR C C 174.49 0.1 1 - 897 211 THR CA C 62.12 0.3 1 - 898 211 THR CB C 70.07 0.3 1 - 899 211 THR N N 115.25 0.05 1 - 900 212 LYS H H 8.19 0.006 1 - 901 212 LYS C C 176.19 0.1 1 - 902 212 LYS CA C 56.82 0.3 1 - 903 212 LYS CB C 32.69 0.3 1 - 904 212 LYS N N 123.25 0.05 1 - 905 213 ASP H H 8.12 0.006 1 - 906 213 ASP C C 179.09 0.1 1 - 907 213 ASP CA C 54.70 0.3 1 - 908 213 ASP CB C 41.35 0.3 1 - 909 213 ASP N N 120.95 0.05 1 - 910 214 ASN H H 8.13 0.006 1 - 911 214 ASN C C 175.09 0.1 1 - 912 214 ASN CA C 53.69 0.3 1 - 913 214 ASN CB C 38.90 0.3 1 - 914 214 ASN N N 118.75 0.05 1 - 915 215 PHE H H 8.13 0.006 1 - 916 215 PHE C C 176.29 0.1 1 - 917 215 PHE CA C 58.55 0.3 1 - 918 215 PHE CB C 46.90 0.3 1 - 919 215 PHE N N 120.35 0.05 1 - 920 216 GLY H H 8.14 0.006 1 - 921 216 GLY C C 174.09 0.1 1 - 922 216 GLY CA C 45.70 0.3 1 - 923 216 GLY N N 109.95 0.05 1 - 924 217 TYR H H 7.90 0.006 1 - 925 217 TYR C C 176.09 0.1 1 - 926 217 TYR CA C 58.56 0.3 1 - 927 217 TYR CB C 38.60 0.3 1 - 928 217 TYR N N 120.55 0.05 1 - 929 218 SER H H 8.12 0.006 1 - 930 218 SER C C 174.39 0.1 1 - 931 218 SER CA C 58.79 0.3 1 - 932 218 SER CB C 63.92 0.3 1 - 933 218 SER N N 117.45 0.05 1 - 934 219 LYS H H 8.12 0.006 1 - 935 219 LYS C C 176.59 0.1 1 - 936 219 LYS CA C 56.81 0.3 1 - 937 219 LYS CB C 32.46 0.3 1 - 938 219 LYS N N 123.35 0.05 1 - 939 220 ARG H H 8.13 0.006 1 - 940 220 ARG C C 176.39 0.1 1 - 941 220 ARG CA C 56.63 0.3 1 - 942 220 ARG CB C 30.46 0.3 1 - 943 220 ARG N N 121.65 0.05 1 - 944 221 SER H H 8.22 0.006 1 - 945 221 SER C C 174.79 0.1 1 - 946 221 SER CA C 58.73 0.3 1 - 947 221 SER CB C 63.93 0.3 1 - 948 221 SER N N 118.75 0.05 1 - 949 222 THR H H 8.03 0.006 1 - 950 222 THR CA C 62.07 0.3 1 - 951 222 THR CB C 69.78 0.3 1 - 952 222 THR N N 115.65 0.05 1 - 953 224 LYS C C 176.49 0.1 1 - 954 224 LYS CA C 56.70 0.3 1 - 955 224 LYS CB C 32.68 0.3 1 - 956 225 SER H H 8.29 0.006 1 - 957 225 SER C C 174.99 0.1 1 - 958 225 SER CA C 58.92 0.3 1 - 959 225 SER CB C 63.94 0.3 1 - 960 225 SER N N 117.25 0.05 1 - 961 226 GLY H H 8.29 0.006 1 - 962 226 GLY C C 173.69 0.1 1 - 963 226 GLY CA C 45.46 0.3 1 - 964 226 GLY N N 111.05 0.05 1 - 965 227 LYS H H 8.00 0.006 1 - 966 227 LYS C C 176.49 0.1 1 - 967 227 LYS CA C 56.27 0.3 1 - 968 227 LYS CB C 32.82 0.3 1 - 969 227 LYS N N 121.55 0.05 1 - 970 228 VAL H H 8.14 0.006 1 - 971 228 VAL C C 175.99 0.1 1 - 972 228 VAL CA C 62.67 0.3 1 - 973 228 VAL CB C 32.51 0.3 1 - 974 228 VAL N N 122.65 0.05 1 - 975 229 GLU H H 8.40 0.006 1 - 976 229 GLU CA C 57.53 0.3 1 - 977 229 GLU CB C 30.97 0.3 1 - 978 229 GLU N N 125.15 0.05 1 - 979 230 GLU H H 8.25 0.006 1 - 980 230 GLU C C 175.89 0.1 1 - 981 230 GLU CA C 56.37 0.3 1 - 982 230 GLU CB C 30.36 0.3 1 - 983 230 GLU N N 123.75 0.05 1 - 984 231 ASP H H 8.20 0.006 1 - 985 231 ASP CA C 54.71 0.3 1 - 986 231 ASP CB C 41.96 0.3 1 - 987 231 ASP N N 122.45 0.05 1 - 988 232 VAL H H 7.50 0.006 1 - 989 232 VAL C C 173.49 0.1 1 - 990 232 VAL CA C 58.66 0.3 1 - 991 232 VAL CB C 35.21 0.3 1 - 992 232 VAL N N 109.45 0.05 1 - 993 233 MET H H 7.88 0.006 1 - 994 233 MET C C 173.99 0.1 1 - 995 233 MET CA C 57.91 0.3 1 - 996 233 MET CB C 30.87 0.3 1 - 997 233 MET N N 121.35 0.05 1 - 998 234 GLY H H 9.51 0.006 1 - 999 234 GLY C C 173.49 0.1 1 - 1000 234 GLY CA C 45.85 0.3 1 - 1001 234 GLY N N 116.85 0.05 1 - 1002 235 SER H H 7.84 0.006 1 - 1003 235 SER C C 172.89 0.1 1 - 1004 235 SER CA C 58.48 0.3 1 - 1005 235 SER CB C 65.81 0.3 1 - 1006 235 SER N N 114.55 0.05 1 - 1007 236 ILE H H 8.09 0.006 1 - 1008 236 ILE C C 173.39 0.1 1 - 1009 236 ILE CA C 59.47 0.3 1 - 1010 236 ILE CB C 40.03 0.3 1 - 1011 236 ILE N N 112.05 0.05 1 - 1012 237 GLU H H 8.36 0.006 1 - 1013 237 GLU C C 175.89 0.1 1 - 1014 237 GLU CA C 55.97 0.3 1 - 1015 237 GLU CB C 30.47 0.3 1 - 1016 237 GLU N N 125.85 0.05 1 - 1017 238 VAL H H 8.62 0.006 1 - 1018 238 VAL C C 172.09 0.1 1 - 1019 238 VAL CA C 57.49 0.3 1 - 1020 238 VAL CB C 34.07 0.3 1 - 1021 238 VAL N N 117.25 0.05 1 - 1022 239 ASP H H 8.50 0.006 1 - 1023 239 ASP C C 175.89 0.1 1 - 1024 239 ASP CA C 52.95 0.3 1 - 1025 239 ASP CB C 43.38 0.3 1 - 1026 239 ASP N N 118.45 0.05 1 - 1027 240 TYR H H 9.29 0.006 1 - 1028 240 TYR C C 174.09 0.1 1 - 1029 240 TYR CA C 54.45 0.3 1 - 1030 240 TYR CB C 39.84 0.3 1 - 1031 240 TYR N N 128.85 0.05 1 - 1032 241 ASP H H 8.65 0.006 1 - 1033 241 ASP C C 175.09 0.1 1 - 1034 241 ASP CA C 55.30 0.3 1 - 1035 241 ASP CB C 39.90 0.3 1 - 1036 241 ASP N N 127.05 0.05 1 - 1037 242 GLY H H 8.78 0.006 1 - 1038 242 GLY C C 174.49 0.1 1 - 1039 242 GLY CA C 45.44 0.3 1 - 1040 242 GLY N N 106.15 0.05 1 - 1041 243 VAL H H 7.64 0.006 1 - 1042 243 VAL C C 174.39 0.1 1 - 1043 243 VAL CA C 62.14 0.3 1 - 1044 243 VAL CB C 32.80 0.3 1 - 1045 243 VAL N N 123.65 0.05 1 - 1046 244 VAL H H 8.12 0.006 1 - 1047 244 VAL CA C 60.85 0.3 1 - 1048 244 VAL CB C 32.64 0.3 1 - 1049 244 VAL N N 127.15 0.05 1 - 1050 245 PHE C C 172.79 0.1 1 - 1051 245 PHE CA C 56.36 0.3 1 - 1052 245 PHE CB C 40.22 0.3 1 - 1053 246 SER H H 8.38 0.006 1 - 1054 246 SER C C 174.19 0.1 1 - 1055 246 SER CA C 58.20 0.3 1 - 1056 246 SER CB C 65.08 0.3 1 - 1057 246 SER N N 114.75 0.05 1 - 1058 247 ILE H H 9.29 0.006 1 - 1059 247 ILE C C 175.49 0.1 1 - 1060 247 ILE CA C 61.89 0.3 1 - 1061 247 ILE CB C 39.51 0.3 1 - 1062 247 ILE N N 122.45 0.05 1 - 1063 248 GLY H H 8.93 0.006 1 - 1064 248 GLY C C 173.29 0.1 1 - 1065 248 GLY CA C 45.09 0.3 1 - 1066 248 GLY N N 113.85 0.05 1 - 1067 249 THR H H 7.37 0.006 1 - 1068 249 THR C C 172.39 0.1 1 - 1069 249 THR CA C 61.63 0.3 1 - 1070 249 THR CB C 70.93 0.3 1 - 1071 249 THR N N 115.95 0.05 1 - 1072 250 GLY H H 8.69 0.006 1 - 1073 250 GLY C C 172.09 0.1 1 - 1074 250 GLY CA C 44.97 0.3 1 - 1075 250 GLY N N 112.15 0.05 1 - 1076 251 PHE H H 6.54 0.006 1 - 1077 251 PHE C C 176.29 0.1 1 - 1078 251 PHE CA C 55.43 0.3 1 - 1079 251 PHE CB C 42.08 0.3 1 - 1080 251 PHE N N 116.75 0.05 1 - 1081 252 ASP H H 9.08 0.006 1 - 1082 252 ASP C C 176.29 0.1 1 - 1083 252 ASP CA C 52.47 0.3 1 - 1084 252 ASP CB C 41.82 0.3 1 - 1085 252 ASP N N 124.05 0.05 1 - 1086 253 ALA H H 8.38 0.006 1 - 1087 253 ALA C C 180.79 0.1 1 - 1088 253 ALA CA C 56.23 0.3 1 - 1089 253 ALA CB C 18.50 0.3 1 - 1090 253 ALA N N 120.75 0.05 1 - 1091 254 ASP H H 8.06 0.006 1 - 1092 254 ASP C C 179.19 0.1 1 - 1093 254 ASP CA C 57.76 0.3 1 - 1094 254 ASP CB C 40.31 0.3 1 - 1095 254 ASP N N 119.05 0.05 1 - 1096 255 GLN H H 8.75 0.006 1 - 1097 255 GLN C C 178.79 0.1 1 - 1098 255 GLN CA C 58.94 0.3 1 - 1099 255 GLN CB C 28.77 0.3 1 - 1100 255 GLN N N 121.65 0.05 1 - 1101 256 ARG H H 8.25 0.006 1 - 1102 256 ARG C C 179.89 0.1 1 - 1103 256 ARG CA C 61.76 0.3 1 - 1104 256 ARG CB C 28.20 0.3 1 - 1105 256 ARG N N 116.85 0.05 1 - 1106 257 ARG H H 7.49 0.006 1 - 1107 257 ARG C C 177.29 0.1 1 - 1108 257 ARG CA C 60.17 0.3 1 - 1109 257 ARG CB C 29.93 0.3 1 - 1110 257 ARG N N 120.35 0.05 1 - 1111 258 ASP H H 8.52 0.006 1 - 1112 258 ASP C C 178.69 0.1 1 - 1113 258 ASP CA C 58.61 0.3 1 - 1114 258 ASP CB C 42.36 0.3 1 - 1115 258 ASP N N 121.05 0.05 1 - 1116 259 PHE H H 9.11 0.006 1 - 1117 259 PHE C C 175.99 0.1 1 - 1118 259 PHE CA C 60.37 0.3 1 - 1119 259 PHE CB C 38.01 0.3 1 - 1120 259 PHE N N 117.55 0.05 1 - 1121 260 TRP H H 6.72 0.006 1 - 1122 260 TRP C C 179.19 0.1 1 - 1123 260 TRP CA C 59.92 0.3 1 - 1124 260 TRP CB C 30.49 0.3 1 - 1125 260 TRP N N 113.35 0.05 1 - 1126 261 GLN H H 8.59 0.006 1 - 1127 261 GLN C C 177.29 0.1 1 - 1128 261 GLN CA C 58.68 0.3 1 - 1129 261 GLN CB C 28.55 0.3 1 - 1130 261 GLN N N 117.25 0.05 1 - 1131 262 ASN H H 7.66 0.006 1 - 1132 262 ASN C C 175.59 0.1 1 - 1133 262 ASN CA C 52.48 0.3 1 - 1134 262 ASN CB C 38.92 0.3 1 - 1135 262 ASN N N 115.55 0.05 1 - 1136 263 LYS H H 6.72 0.006 1 - 1137 263 LYS C C 177.89 0.1 1 - 1138 263 LYS CA C 61.26 0.3 1 - 1139 263 LYS CB C 32.51 0.3 1 - 1140 263 LYS N N 121.65 0.05 1 - 1141 264 GLU H H 8.45 0.006 1 - 1142 264 GLU C C 178.59 0.1 1 - 1143 264 GLU CA C 59.65 0.3 1 - 1144 264 GLU CB C 28.49 0.3 1 - 1145 264 GLU N N 116.35 0.05 1 - 1146 265 SER H H 7.75 0.006 1 - 1147 265 SER C C 174.39 0.1 1 - 1148 265 SER CA C 60.06 0.3 1 - 1149 265 SER CB C 63.18 0.3 1 - 1150 265 SER N N 113.45 0.05 1 - 1151 266 TYR H H 7.55 0.006 1 - 1152 266 TYR C C 176.19 0.1 1 - 1153 266 TYR CA C 60.04 0.3 1 - 1154 266 TYR CB C 39.56 0.3 1 - 1155 266 TYR N N 118.75 0.05 1 - 1156 267 ILE H H 7.24 0.006 1 - 1157 267 ILE C C 177.29 0.1 1 - 1158 267 ILE CA C 63.39 0.3 1 - 1159 267 ILE CB C 35.53 0.3 1 - 1160 267 ILE N N 119.55 0.05 1 - 1161 268 GLY H H 8.87 0.006 1 - 1162 268 GLY C C 177.39 0.1 1 - 1163 268 GLY CA C 45.30 0.3 1 - 1164 268 GLY N N 116.75 0.05 1 - 1165 269 LYS H H 7.99 0.006 1 - 1166 269 LYS C C 175.29 0.1 1 - 1167 269 LYS CA C 55.96 0.3 1 - 1168 269 LYS CB C 32.68 0.3 1 - 1169 269 LYS N N 120.25 0.05 1 - 1170 270 MET H H 8.71 0.006 1 - 1171 270 MET C C 176.09 0.1 1 - 1172 270 MET CA C 54.77 0.3 1 - 1173 270 MET CB C 33.65 0.3 1 - 1174 270 MET N N 118.85 0.05 1 - 1175 271 VAL H H 9.36 0.006 1 - 1176 271 VAL C C 174.29 0.1 1 - 1177 271 VAL CA C 58.90 0.3 1 - 1178 271 VAL CB C 34.14 0.3 1 - 1179 271 VAL N N 116.95 0.05 1 - 1180 272 LYS H H 8.98 0.006 1 - 1181 272 LYS C C 175.29 0.1 1 - 1182 272 LYS CA C 55.08 0.3 1 - 1183 272 LYS CB C 33.35 0.3 1 - 1184 272 LYS N N 122.65 0.05 1 - 1185 273 PHE H H 8.88 0.006 1 - 1186 273 PHE C C 171.59 0.1 1 - 1187 273 PHE CA C 55.82 0.3 1 - 1188 273 PHE CB C 42.32 0.3 1 - 1189 273 PHE N N 121.75 0.05 1 - 1190 274 LYS H H 8.83 0.006 1 - 1191 274 LYS CA C 54.00 0.3 1 - 1192 274 LYS CB C 37.14 0.3 1 - 1193 274 LYS N N 119.35 0.05 1 - 1194 287 PRO C C 177.39 0.1 1 - 1195 288 VAL H H 9.27 0.006 1 - 1196 288 VAL C C 174.99 0.1 1 - 1197 288 VAL CA C 60.69 0.3 1 - 1198 288 VAL CB C 35.27 0.3 1 - 1199 288 VAL N N 119.65 0.05 1 - 1200 289 PHE H H 8.22 0.006 1 - 1201 289 PHE C C 173.09 0.1 1 - 1202 289 PHE CA C 59.83 0.3 1 - 1203 289 PHE N N 127.45 0.05 1 - 1204 290 ILE H H 7.80 0.006 1 - 1205 290 ILE CA C 59.88 0.3 1 - 1206 290 ILE N N 123.15 0.05 1 - 1207 291 GLY H H 6.37 0.006 1 - 1208 291 GLY C C 171.09 0.1 1 - 1209 291 GLY CA C 46.44 0.3 1 - 1210 291 GLY N N 104.65 0.05 1 - 1211 292 ILE H H 8.68 0.006 1 - 1212 292 ILE C C 175.79 0.1 1 - 1213 292 ILE CA C 59.87 0.3 1 - 1214 292 ILE CB C 38.86 0.3 1 - 1215 292 ILE N N 121.15 0.05 1 - 1216 293 ARG H H 8.53 0.006 1 - 1217 293 ARG C C 175.79 0.1 1 - 1218 293 ARG CA C 56.46 0.3 1 - 1219 293 ARG CB C 30.38 0.3 1 - 1220 293 ARG N N 128.15 0.05 1 - 1221 294 HIS H H 8.54 0.006 1 - 1222 294 HIS C C 176.29 0.1 1 - 1223 294 HIS CA C 57.23 0.3 1 - 1224 294 HIS CB C 30.32 0.3 1 - 1225 294 HIS N N 123.55 0.05 1 - 1226 295 GLU H H 8.60 0.006 1 - 1227 295 GLU CA C 56.83 0.3 1 - 1228 295 GLU CB C 30.03 0.3 1 - 1229 295 GLU N N 121.35 0.05 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr16060.str.corr b/train_model/shifts/bmr16060.str.corr deleted file mode 100644 index 5020a57..0000000 --- a/train_model/shifts/bmr16060.str.corr +++ /dev/null @@ -1,1000 +0,0 @@ -data_16060 - -#Corrected using PDB structure: 1VB0A -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 42 C CB 37.62 44.12 -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -# 1 L N 39.84 122.76 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A 0.26 0.02 0.01 -0.36 N/A -# -#bmr16060.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr16060.str file): -#HA CA CB CO N HN -#N/A +0.14 +0.14 +0.01 -0.36 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A +/-0.21 +/-0.27 +/-0.26 +/-0.61 N/A -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A 0.964 0.993 0.527 0.281 N/A -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A 0.810 0.979 0.988 2.208 N/A -# - - - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Loop 3 of Short Neurotoxin II is an Additional Interaction Site with Membrane-Bound Nicotinic Acetylcholine Receptor as Detected by Solid-State NMR Spectroscopy -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 'van Rossum' Barth-Jan . . - 2 Oschkinat Hartmut . . - - stop_ - - _BMRB_accession_number 16060 - _BMRB_flat_file_name bmr16060.str - _Entry_type new - _Submission_date 2008-12-16 - _Accession_date 2008-12-16 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details 'Neurotoxin II was studied whilst bound to the nicotinic Acetylcholine receptor in a native membrane' - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '13C chemical shifts' 272 - '15N chemical shifts' 60 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2009-05-20 original author . - - stop_ - -save_ - - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title 'Loop 3 of Short Neurotoxin II is an Additional Interaction Site with Membrane-Bound Nicotinic Acetylcholine Receptor as Detected by Solid-State NMR Spectroscopy' - _Citation_status published - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID 19447114 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Krabben Ludwig . . - 2 'van Rossum' Barth-Jan . . - 3 Jehle Stefan . . - 4 Bocharov Eduard . . - 5 Lyukmanova Ekaterina N. . - 6 Schulga Alexey A. . - 7 Arseniev Alexander . . - 8 Hucho Ferdinand . . - 9 Oschkinat Hartmut . . - - stop_ - - _Journal_abbreviation 'J. Mol. Biol.' - _Journal_name_full 'Journal of Molecular Biology' - _Journal_volume . - _Journal_issue . - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first . - _Page_last . - _Year 2009 - _Details . - - loop_ - _Keyword - - 'Solid-state NMR' - 'membrane protein' - neurotoxin - ligand - 'nicotinic acetylcholine receptor' - - stop_ - -save_ - - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name NTII-nAChR - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - 'neurotoxin II' $NT_II - 'nicotinic Acetylcholin receptor' $nAChR - - stop_ - - _System_molecular_weight . - _System_physical_state native - _System_oligomer_state complex - _System_paramagnetic no - _System_thiol_state . - - loop_ - _Biological_function - - 'toxin acts as antagonist, its binding to nAChR blocks the binding site of acetylcholine, prevents opening of nAChRs' - - stop_ - - _Database_query_date . - _Details 'on average 1.5 NTII molecules bind to nAChR in the preparation' - -save_ - - -save_NT_II - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common NT_II - _Molecular_mass . - _Mol_thiol_state 'all disulfide bound' - - loop_ - _Biological_function - - 'Snake poison' - - stop_ - - _Details . - _Residue_count 61 - _Mol_residue_sequence -; -LECHNQQSSQPPTTKTCSGE -TNCYKKWWSDHRGTIIERGC -GCPKVKPGVNLNCCRTDRCN -N -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 LEU 2 GLU 3 CYS 4 HIS 5 ASN - 6 GLN 7 GLN 8 SER 9 SER 10 GLN - 11 PRO 12 PRO 13 THR 14 THR 15 LYS - 16 THR 17 CYS 18 SER 19 GLY 20 GLU - 21 THR 22 ASN 23 CYS 24 TYR 25 LYS - 26 LYS 27 TRP 28 TRP 29 SER 30 ASP - 31 HIS 32 ARG 33 GLY 34 THR 35 ILE - 36 ILE 37 GLU 38 ARG 39 GLY 40 CYS - 41 GLY 42 CYS 43 PRO 44 LYS 45 VAL - 46 LYS 47 PRO 48 GLY 49 VAL 50 ASN - 51 LEU 52 ASN 53 CYS 54 CYS 55 ARG - 56 THR 57 ASP 58 ARG 59 CYS 60 ASN - 61 ASN - - stop_ - - _Sequence_homology_query_date . - _Sequence_homology_query_revised_last_date . - -save_ - - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - _Details - - $NT_II 'Central Asian cobra' 8657 Eukaryota Metazoa Naja oxiana 'expressed in E. coli BL21' - $nAChR 'Pacific electric ray' 7787 Eukaryota Metazoa Torpedo californica 'Cell membrane fragments from electric tissue' - - stop_ - -save_ - - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $NT_II 'recombinant technology' . Escherichia coli BL21 - - $nAChR 'purified from the natural source' . "" "" . . - - stop_ - -save_ - - -save_neurotoxin - _Saveframe_category sample - - _Sample_type solid - _Details 'Neurotoxin II was expressed in E. coli BL21 cells. The medium contained 15NH4Cl and [u-13C]-glycerol as sole nitrogen and carbon sources, respectively.' - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $NT_II - - '[U-100% 13C; U-100% 15N]' - - stop_ - -save_ - - -save_13neurotoxin - _Saveframe_category sample - - _Sample_type solid - _Details 'Neurotoxin II was expressed in E. coli BL21 cells. The medium contained 15NH4Cl and [1,3-13C]-glycerol as sole nitrogen and carbon sources, respectively.' - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $NT_II - - [1,3-13C]-Glycerol;[U-15N] - - stop_ - -save_ - - -save_2neurotoxin - _Saveframe_category sample - - _Sample_type solid - _Details 'Neurotoxin II was expressed in E. coli BL21 cells. The medium contained 15NH4Cl and [2-13C]-glycerol as sole nitrogen and carbon sources, respectively.' - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $NT_II - - [2-13C]-Glycerol;[U-15N] - - stop_ - -save_ - - -save_nAChR - _Saveframe_category sample - - _Sample_type solid - _Details 'nAChR-rich membranes were prepared from the electric tissue of T. californica' - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $nAChR - - 'natural abundance' - - stop_ - -save_ - - -save_SPARKY - _Saveframe_category software - - _Name SPARKY - _Version 3.1 - - loop_ - _Vendor - _Address - _Electronic_address - - Goddard 'University of California, San Francisco, USA' . - - stop_ - - loop_ - _Task - - 'chemical shift assignment' - - stop_ - - _Details . - -save_ - - -save_xwinnmr - _Saveframe_category software - - _Name xwinnmr - _Version 2.6 - - loop_ - _Vendor - _Address - _Electronic_address - - 'Bruker Biospin' 'Bruker, Karlsruhe, Germany' . - - stop_ - - loop_ - _Task - - collection - - stop_ - - _Details . - -save_ - - -save_TOPSPIN - _Saveframe_category software - - _Name TOPSPIN - _Version 1.3 - - loop_ - _Vendor - _Address - _Electronic_address - - 'Bruker Biospin' 'Bruker, Karlsruhe, Germany' . - - stop_ - - loop_ - _Task - - collection - - stop_ - - _Details . - -save_ - - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 400 - _Details 'Wide-bore, with 4mm triple resonance MAS probe' - -save_ - - -save_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 600 - _Details 'Wide-bore, with 4mm triple resonance MAS probe' - -save_ - - -save_2D_PDSD_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D PDSD' - _Sample_label $neurotoxin - -save_ - - -save_2D_PDSD_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D PDSD' - _Sample_label $13neurotoxin - -save_ - - -save_2D_PDSD_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D PDSD' - _Sample_label $2neurotoxin - -save_ - - -save_2D_TEDOR_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D TEDOR' - _Sample_label $13neurotoxin - -save_ - - -save_2D_TEDOR_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D TEDOR' - _Sample_label $2neurotoxin - -save_ - - -save_2D_PDSD;_neurotoxin;_NTII-nAChR_complex - _Saveframe_category NMR_applied_experiment - - _Experiment_name 2D_PDSD;_neurotoxin;_NTII-nAChR_complex - _BMRB_pulse_sequence_accession_number . - _Details -; -PDSD mixing time: 40ms; -4mm double-resonance probe; -10 kHz MAS -; - -save_ - - -save_2D_PDSD;_13neurotoxin;_NTII-nAChR_complex - _Saveframe_category NMR_applied_experiment - - _Experiment_name 2D_PDSD;_13neurotoxin;_NTII-nAChR_complex - _BMRB_pulse_sequence_accession_number . - _Details -; -PDSD mixing time: 150ms; -4mm double-resonance probe; -10 kHz MAS -; - -save_ - - -save_2D_PDSD;_2neurotoxin;_NTII-nAChR_complex - _Saveframe_category NMR_applied_experiment - - _Experiment_name 2D_PDSD;_neurotoxin;_NTII-nAChR_complex - _BMRB_pulse_sequence_accession_number . - _Details -; -PDSD mixing time: 150ms; -4mm double-resonance probe; -10 kHz MAS -; - -save_ - - -save_2D_TEDOR - _Saveframe_category NMR_applied_experiment - - _Experiment_name 2D_PDSD;_neurotoxin;_NTII-nAChR_complex - _BMRB_pulse_sequence_accession_number . - _Details -; -0.8 ms TEDOR mixing -4mm triple-resonance probe -; - -save_ - - -save_NTII-nAChR_complex - _Saveframe_category sample_conditions - - _Details 'solid sample, neurotoxin II bound to nAChR, in sedimented fragments of nAChR-rich membranes from electric tissue' - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 265 3 K - - stop_ - -save_ - - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details 'referenced to standard compound (e.g. adamantane) that was referenced to DSS' - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS C 13 'methyl protons' ppm 0.00 n/a indirect . 'separate tube (no insert) similar to the experimental sample tube' . 0.251449530 - DSS N 15 'methyl protons' ppm 0.00 n/a indirect . 'separate tube (no insert) similar to the experimental sample tube' . 0.101329118 - - stop_ - -save_ - - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Software_label - - $SPARKY - - stop_ - - loop_ - _Sample_label - - $neurotoxin - $13neurotoxin - $2neurotoxin - - stop_ - - _Sample_conditions_label $NTII-nAChR_complex - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name 'neurotoxin II' - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 LEU C C 171.21 0.2 1 - 2 1 LEU CA C 54.34 0.2 1 - 3 1 LEU CB C 43.44 0.2 1 - 4 1 LEU CD1 C 26.54 0.2 1 - 5 1 LEU CD2 C 22.24 0.2 1 - 6 1 LEU CG C 26.54 0.2 1 - 7 1 LEU N N 39.84 0.4 1 - 8 2 GLU C C 175.31 0.2 1 - 9 2 GLU CA C 54.54 0.2 1 - 10 2 GLU CB C 30.94 0.2 9 - 11 2 GLU CD C 180.74 0.2 9 - 12 2 GLU CG C 33.74 0.2 9 - 13 3 CYS C C 175.31 0.2 9 - 14 3 CYS CA C 51.44 0.2 1 - 15 3 CYS CB C 40.64 0.2 1 - 16 3 CYS N N 120.84 0.4 1 - 17 4 HIS C C 176.61 0.2 9 - 18 4 HIS CA C 57.24 0.2 1 - 19 4 HIS CB C 28.54 0.2 1 - 20 4 HIS CD2 C 120.54 0.2 1 - 21 4 HIS CE1 C 138.74 0.2 1 - 22 4 HIS CG C 130.24 0.2 1 - 23 4 HIS N N 120.24 0.4 1 - 24 5 ASN C C 173.51 0.2 1 - 25 5 ASN CA C 51.84 0.2 1 - 26 5 ASN CB C 38.04 0.2 1 - 27 5 ASN N N 115.44 0.4 1 - 28 6 GLN C C 174.61 0.2 9 - 29 6 GLN CA C 55.84 0.2 1 - 30 6 GLN CB C 26.74 0.2 1 - 31 6 GLN CD C 182.24 0.2 1 - 32 6 GLN CG C 33.04 0.2 1 - 33 6 GLN N N 126.04 0.4 1 - 34 7 GLN C C 176.81 0.2 1 - 35 7 GLN CA C 54.24 0.2 9 - 36 7 GLN CB C 31.04 0.2 9 - 37 7 GLN CD C 183.34 0.2 9 - 38 7 GLN CG C 34.44 0.2 9 - 39 8 SER C C 174.91 0.2 9 - 40 8 SER CA C 60.34 0.2 1 - 41 8 SER CB C 62.84 0.2 1 - 42 8 SER N N 114.64 0.4 9 - 43 9 SER C C 174.01 0.2 9 - 44 9 SER CA C 56.84 0.2 1 - 45 9 SER CB C 63.14 0.2 1 - 46 9 SER N N 119.24 0.4 9 - 47 10 GLN C C 172.41 0.2 1 - 48 10 GLN CA C 55.84 0.2 9 - 49 10 GLN CB C 28.24 0.3 1 - 50 10 GLN CD C 179.94 0.2 9 - 51 10 GLN CG C 34.84 0.2 9 - 52 10 GLN N N 120.14 0.4 9 - 53 11 PRO C C 175.41 0.2 1 - 54 11 PRO CA C 61.74 0.2 1 - 55 11 PRO CB C 30.94 0.2 1 - 56 11 PRO CD C 50.24 0.2 1 - 57 11 PRO CG C 28.34 0.2 1 - 58 11 PRO N N 137.04 0.4 1 - 59 12 PRO CA C 63.64 0.2 1 - 60 12 PRO CB C 32.14 0.2 1 - 61 12 PRO CD C 50.64 0.2 1 - 62 12 PRO CG C 27.84 0.2 1 - 63 12 PRO N N 134.14 0.4 9 - 64 13 THR C C 175.51 0.2 1 - 65 13 THR CA C 60.34 0.2 1 - 66 13 THR CB C 73.14 0.2 1 - 67 13 THR CG2 C 21.74 0.2 1 - 68 13 THR N N 113.84 0.3 1 - 69 14 THR C C 173.21 0.2 9 - 70 14 THR CA C 60.24 0.2 1 - 71 14 THR CB C 72.44 0.2 1 - 72 14 THR CG2 C 21.64 0.2 1 - 73 14 THR N N 114.94 0.3 9 - 74 15 LYS C C 174.01 0.2 9 - 75 15 LYS CA C 54.14 0.2 1 - 76 15 LYS CB C 36.14 0.2 1 - 77 15 LYS CD C 29.64 0.2 1 - 78 15 LYS CE C 42.24 0.2 1 - 79 15 LYS CG C 23.44 0.2 1 - 80 15 LYS N N 120.64 0.4 9 - 81 16 THR C C 174.51 0.2 1 - 82 16 THR CA C 62.84 0.2 1 - 83 16 THR CB C 69.14 0.2 1 - 84 16 THR CG2 C 22.04 0.2 1 - 85 16 THR N N 119.34 0.4 9 - 86 17 CYS C C 175.01 0.2 9 - 87 17 CYS CA C 53.04 0.2 1 - 88 17 CYS CB C 39.54 0.2 1 - 89 17 CYS N N 125.74 0.4 1 - 90 18 SER C C 175.01 0.2 9 - 91 18 SER CA C 58.04 0.2 1 - 92 18 SER CB C 62.94 0.2 1 - 93 18 SER N N 120.14 0.4 9 - 94 19 GLY C C 174.11 0.2 9 - 95 19 GLY CA C 45.14 0.2 9 - 96 19 GLY N N 112.24 0.4 9 - 97 20 GLU C C 175.81 0.2 9 - 98 20 GLU CA C 55.74 0.2 1 - 99 20 GLU CB C 31.04 0.2 1 - 100 20 GLU CD C 181.64 0.2 9 - 101 20 GLU CG C 34.64 0.2 9 - 102 20 GLU N N 117.14 0.4 9 - 103 21 THR C C 174.01 0.2 1 - 104 21 THR CA C 61.54 0.2 1 - 105 21 THR CB C 69.54 0.2 1 - 106 21 THR CG2 C 21.94 0.2 1 - 107 21 THR N N 109.14 0.4 1 - 108 22 ASN C C 173.71 0.2 1 - 109 22 ASN CA C 52.44 0.2 1 - 110 22 ASN CB C 44.54 0.2 1 - 111 23 CYS C C 174.61 0.2 9 - 112 23 CYS CA C 52.74 0.2 1 - 113 23 CYS CB C 39.74 0.2 1 - 114 23 CYS N N 115.84 0.4 1 - 115 24 TYR C C 175.11 0.2 9 - 116 24 TYR CA C 56.34 0.2 1 - 117 24 TYR CB C 41.94 0.2 9 - 118 24 TYR CD1 C 133.34 0.2 1 - 119 24 TYR CD2 C 134.94 0.2 1 - 120 24 TYR CE1 C 117.54 0.2 1 - 121 24 TYR CE2 C 116.64 0.2 1 - 122 24 TYR CG C 130.04 0.2 1 - 123 24 TYR CZ C 157.84 0.3 1 - 124 24 TYR N N 112.74 0.4 1 - 125 25 LYS C C 172.51 0.2 1 - 126 25 LYS CA C 56.24 0.2 1 - 127 25 LYS CB C 37.44 0.2 1 - 128 25 LYS CD C 29.94 0.2 1 - 129 25 LYS CE C 41.84 0.2 9 - 130 25 LYS CG C 26.44 0.2 1 - 131 25 LYS N N 126.34 0.4 1 - 132 26 LYS C C 174.41 0.2 9 - 133 26 LYS CA C 54.14 0.2 1 - 134 26 LYS CB C 38.64 0.2 1 - 135 26 LYS CD C 31.24 0.2 1 - 136 26 LYS CE C 42.34 0.2 1 - 137 26 LYS CG C 25.44 0.2 1 - 138 26 LYS N N 131.94 0.4 1 - 139 27 TRP C C 173.31 0.2 9 - 140 27 TRP CA C 57.44 0.2 1 - 141 27 TRP CB C 34.44 0.2 1 - 142 27 TRP CD1 C 127.44 0.2 1 - 143 27 TRP CD2 C 130.14 0.2 1 - 144 27 TRP CE2 C 139.94 0.2 1 - 145 27 TRP CE3 C 122.24 0.2 9 - 146 27 TRP CG C 112.34 0.2 1 - 147 27 TRP CH2 C 124.64 0.2 1 - 148 27 TRP CZ2 C 115.54 0.2 9 - 149 27 TRP CZ3 C 122.44 0.2 9 - 150 27 TRP N N 124.94 0.4 1 - 151 27 TRP NE1 N 133.30 0.4 9 - 152 28 TRP C C 172.11 0.2 1 - 153 28 TRP CA C 57.04 0.2 1 - 154 28 TRP CB C 32.24 0.2 9 - 155 28 TRP CD1 C 127.44 0.2 1 - 156 28 TRP CD2 C 130.14 0.2 1 - 157 28 TRP CE2 C 139.64 0.2 1 - 158 28 TRP CE3 C 121.44 0.2 1 - 159 28 TRP CG C 112.44 0.2 1 - 160 28 TRP CH2 C 123.94 0.2 1 - 161 28 TRP CZ2 C 115.24 0.2 9 - 162 28 TRP CZ3 C 121.04 0.2 9 - 163 28 TRP N N 121.24 0.4 1 - 164 28 TRP NE1 N 132.30 0.4 1 - 165 29 SER C C 173.71 0.2 9 - 166 29 SER CA C 56.74 0.2 1 - 167 29 SER CB C 66.04 0.2 1 - 168 29 SER N N 112.44 0.4 1 - 169 30 ASP C C 176.51 0.2 1 - 170 30 ASP CA C 52.04 0.2 1 - 171 30 ASP CB C 41.84 0.2 1 - 172 30 ASP N N 124.04 0.4 9 - 173 31 HIS C C 175.11 0.2 9 - 174 31 HIS CA C 58.24 0.2 1 - 175 31 HIS CB C 28.64 0.2 1 - 176 31 HIS CD2 C 121.64 0.2 1 - 177 31 HIS CE1 C 138.54 0.2 1 - 178 31 HIS CG C 130.54 0.2 1 - 179 31 HIS N N 116.74 0.4 9 - 180 32 ARG C C 175.51 0.2 1 - 181 32 ARG CA C 56.24 0.2 9 - 182 32 ARG CB C 30.34 0.2 9 - 183 32 ARG CD C 43.44 0.2 9 - 184 32 ARG CG C 27.24 0.2 9 - 185 32 ARG CZ C 159.74 0.5 5 - 186 32 ARG N N 117.14 0.5 9 - 187 33 GLY C C 172.81 0.2 9 - 188 33 GLY CA C 46.64 0.2 1 - 189 33 GLY N N 106.94 0.4 1 - 190 34 THR C C 171.31 0.2 1 - 191 34 THR CA C 62.34 0.2 1 - 192 34 THR CB C 70.74 0.2 1 - 193 34 THR CG2 C 21.24 0.2 1 - 194 34 THR N N 118.24 0.4 1 - 195 35 ILE C C 173.31 0.2 9 - 196 35 ILE CA C 60.34 0.2 1 - 197 35 ILE CB C 40.74 0.2 1 - 198 35 ILE CD1 C 14.44 0.2 1 - 199 35 ILE CG1 C 28.14 0.2 1 - 200 35 ILE CG2 C 19.54 0.2 1 - 201 35 ILE N N 130.14 0.4 1 - 202 36 ILE C C 175.51 0.2 9 - 203 36 ILE CA C 59.34 0.2 1 - 204 36 ILE CB C 41.44 0.2 1 - 205 36 ILE CD1 C 14.84 0.2 1 - 206 36 ILE CG1 C 26.54 0.2 1 - 207 36 ILE CG2 C 19.34 0.2 1 - 208 36 ILE N N 120.44 0.4 1 - 209 37 GLU CA C 53.94 0.2 1 - 210 37 GLU CB C 32.24 0.2 9 - 211 37 GLU CG C 35.84 0.2 9 - 212 37 GLU N N 126.84 0.4 1 - 213 38 ARG C C 175.41 0.2 1 - 214 38 ARG CA C 53.74 0.2 9 - 215 38 ARG CB C 34.84 0.2 1 - 216 38 ARG CD C 44.14 0.2 1 - 217 38 ARG CG C 28.94 0.2 9 - 218 38 ARG CZ C 159.74 0.5 5 - 219 38 ARG N N 122.54 0.4 1 - 220 39 GLY C C 172.01 0.2 9 - 221 39 GLY CA C 46.64 0.2 1 - 222 39 GLY N N 103.84 0.4 1 - 223 40 CYS C C 174.61 0.4 9 - 224 40 CYS CA C 56.84 0.2 1 - 225 40 CYS CB C 45.14 0.4 9 - 226 40 CYS N N 118.54 0.4 1 - 227 41 GLY C C 170.91 0.2 1 - 228 41 GLY CA C 43.54 0.2 1 - 229 41 GLY N N 110.94 0.4 1 - 230 42 CYS C C 171.11 0.2 1 - 231 42 CYS CA C 53.44 0.2 1 - 232 42 CYS CB C 37.74 0.2 1 - 233 42 CYS N N 112.84 0.4 1 - 234 43 PRO C C 174.81 0.2 1 - 235 43 PRO CA C 62.44 0.2 1 - 236 43 PRO CB C 32.44 0.2 1 - 237 43 PRO CD C 50.34 0.2 1 - 238 43 PRO CG C 25.34 0.2 1 - 239 43 PRO N N 138.74 0.4 1 - 240 44 LYS C C 177.61 0.2 9 - 241 44 LYS CA C 55.64 0.2 1 - 242 44 LYS CB C 32.54 0.2 9 - 243 44 LYS CD C 29.24 0.2 1 - 244 44 LYS CE C 42.14 0.2 9 - 245 44 LYS CG C 25.04 0.2 9 - 246 44 LYS N N 116.84 0.4 9 - 247 45 VAL C C 175.31 0.2 1 - 248 45 VAL CA C 58.44 0.2 1 - 249 45 VAL CB C 35.54 0.2 1 - 250 45 VAL CG1 C 18.34 0.2 1 - 251 45 VAL CG2 C 22.54 0.2 1 - 252 45 VAL N N 116.54 0.4 9 - 253 46 LYS C C 173.41 0.2 9 - 254 46 LYS CA C 55.64 0.5 1 - 255 46 LYS CB C 31.54 0.5 9 - 256 46 LYS CD C 29.24 0.2 9 - 257 46 LYS CE C 42.14 0.2 9 - 258 46 LYS CG C 26.54 0.2 9 - 259 46 LYS N N 122.84 0.4 9 - 260 47 PRO C C 177.51 0.2 1 - 261 47 PRO CA C 63.84 0.2 1 - 262 47 PRO CB C 31.74 0.2 1 - 263 47 PRO CD C 50.44 0.2 1 - 264 47 PRO CG C 27.94 0.2 1 - 265 47 PRO N N 134.24 0.4 1 - 266 48 GLY CA C 45.14 0.2 1 - 267 48 GLY N N 112.14 0.4 1 - 268 49 VAL C C 174.11 0.2 1 - 269 49 VAL CA C 63.04 0.2 1 - 270 49 VAL CB C 31.84 0.2 1 - 271 49 VAL CG1 C 21.94 0.2 1 - 272 49 VAL CG2 C 23.14 0.2 1 - 273 49 VAL N N 122.24 0.4 1 - 274 50 ASN C C 172.81 0.2 9 - 275 50 ASN CA C 53.54 0.2 1 - 276 50 ASN CB C 38.64 0.2 9 - 277 50 ASN N N 124.44 0.4 9 - 278 51 LEU C C 175.31 0.2 1 - 279 51 LEU CA C 54.54 0.2 1 - 280 51 LEU CB C 47.14 0.2 1 - 281 51 LEU CD1 C 24.24 0.2 1 - 282 51 LEU CD2 C 27.74 0.2 1 - 283 51 LEU CG C 27.94 0.2 1 - 284 51 LEU N N 121.24 0.4 1 - 285 52 ASN C C 174.11 0.2 9 - 286 52 ASN CA C 52.94 0.2 1 - 287 52 ASN CB C 42.74 0.2 1 - 288 52 ASN N N 125.04 0.4 1 - 289 53 CYS C C 172.21 0.2 1 - 290 53 CYS CA C 53.64 0.2 1 - 291 53 CYS CB C 43.54 0.2 1 - 292 53 CYS N N 122.54 0.2 1 - 293 54 CYS C C 174.31 0.2 9 - 294 54 CYS CA C 54.54 0.2 1 - 295 54 CYS CB C 45.94 0.2 1 - 296 54 CYS N N 119.74 0.4 1 - 297 55 ARG C C 175.31 0.2 9 - 298 55 ARG CA C 57.04 0.2 1 - 299 55 ARG CB C 32.44 0.2 1 - 300 55 ARG CD C 43.54 0.2 1 - 301 55 ARG CG C 27.14 0.2 1 - 302 55 ARG CZ C 159.74 0.5 5 - 303 55 ARG N N 117.84 0.5 1 - 304 56 THR C C 173.41 0.2 1 - 305 56 THR CA C 59.94 0.2 1 - 306 56 THR CB C 71.84 0.2 1 - 307 56 THR CG2 C 22.44 0.2 1 - 308 56 THR N N 111.34 0.4 1 - 309 57 ASP C C 177.51 0.2 1 - 310 57 ASP CA C 56.04 0.2 1 - 311 57 ASP CB C 41.34 0.2 1 - 312 57 ASP CG C 179.24 0.2 1 - 313 57 ASP N N 119.14 0.5 9 - 314 58 ARG C C 175.41 0.2 1 - 315 58 ARG CA C 58.34 0.2 1 - 316 58 ARG CB C 26.64 0.2 1 - 317 58 ARG CD C 42.64 0.2 1 - 318 58 ARG CG C 28.84 0.2 1 - 319 58 ARG CZ C 159.74 0.5 5 - 320 58 ARG N N 113.64 0.4 1 - 321 59 CYS C C 174.21 0.2 9 - 322 59 CYS CA C 57.24 0.2 1 - 323 59 CYS CB C 45.24 0.2 1 - 324 59 CYS N N 113.14 0.4 9 - 325 60 ASN C C 173.41 0.2 9 - 326 60 ASN CA C 52.94 0.2 1 - 327 60 ASN CB C 36.74 0.2 1 - 328 60 ASN N N 121.34 0.4 1 - 329 61 ASN C C 177.71 0.2 9 - 330 61 ASN CA C 56.24 0.2 9 - 331 61 ASN CB C 41.34 0.2 9 - 332 61 ASN N N 121.54 0.4 9 - - stop_ - - loop_ - _Atom_shift_assign_ID_ambiguity - - 185,218,302,319 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr16113.str.corr b/train_model/shifts/bmr16113.str.corr deleted file mode 100644 index 2f5ef1c..0000000 --- a/train_model/shifts/bmr16113.str.corr +++ /dev/null @@ -1,1856 +0,0 @@ -data_16113 - -#Corrected using PDB structure: 2IM8A -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 14 I HA 3.23 3.98 -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 32 H CB 64.12 32.70 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -# 95 H H 6.93 9.02 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.04 -0.18 0.12 N/A -0.10 -0.06 -# -#bmr16113.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr16113.str file): -#HA CA CB CO N HN -#N/A -0.03 -0.03 N/A -0.10 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.02 +/-0.15 +/-0.13 N/A +/-0.25 +/-0.06 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.850 0.961 0.957 N/A 0.820 0.472 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.108 0.790 0.658 N/A 1.225 0.297 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -H, 13C, and 15N Chemical Shift Assignments of Protein yppE from Bacillus subtilis. Northeast Structural Genomics Consortium Target SR213 -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Liu Gaohua . . - 2 SINGARAPU Kiran K. . - 3 Parish David . . - 4 Eletsky Alexandre . . - 5 Xu Duanxiang . . - 6 HO 'Chi Kent' . . - 7 Fang Yinyi . . - 8 CUNNINGHAM Kellie . . - 9 MA Li-Chung . . - 10 Xiao Rong . . - 11 Liu Jinfeng . . - 12 Baran Michael G. . - 13 Swapna G.V.T . . - 14 Acton Thomas B. . - 15 Rost Burkhard . . - 16 Montelione Gaetano T. . - 17 Szyperski Thomas . . - - stop_ - - _BMRB_accession_number 16113 - _BMRB_flat_file_name bmr16113.str - _Entry_type new - _Submission_date 2009-01-09 - _Accession_date 2009-01-09 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details . - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 814 - '13C chemical shifts' 388 - '15N chemical shifts' 101 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2009-03-02 original author . - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title 'Solution NMR Structure of Protein yppE from Bacillus subtilis. Northeast Structural Genomics Consortium Target SR213' - _Citation_status 'in preparation' - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Liu Gaohua . . - 2 SINGARAPU Kiran K. . - 3 Montelione Gaetano T. . - 4 Szyperski Thomas . . - - stop_ - - _Journal_abbreviation 'Not known' - _Journal_volume . - _Journal_issue . - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first . - _Page_last . - _Year . - _Details . - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name yppe - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - yppe $yppe - - stop_ - - _System_molecular_weight . - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state . - _Database_query_date . - _Details . - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_yppe - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common yppe - _Molecular_mass . - _Mol_thiol_state 'all free' - _Details 'equilibrium with transit dimer' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 131 - _Mol_residue_sequence -; -MLSQTLLEMTEQMIEVAEKG -ADRYQEGKNSNHSYDFFETI -KPAVEENDELAARWAEGALE -LIKVRRPKYVHKEQIEAVKD -NFLELVLQSYVHHIHKKRFK -DITESVLYTLHAVKDEIARE -DSRLEHHHHHH -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 LEU 3 SER 4 GLN 5 THR - 6 LEU 7 LEU 8 GLU 9 MET 10 THR - 11 GLU 12 GLN 13 MET 14 ILE 15 GLU - 16 VAL 17 ALA 18 GLU 19 LYS 20 GLY - 21 ALA 22 ASP 23 ARG 24 TYR 25 GLN - 26 GLU 27 GLY 28 LYS 29 ASN 30 SER - 31 ASN 32 HIS 33 SER 34 TYR 35 ASP - 36 PHE 37 PHE 38 GLU 39 THR 40 ILE - 41 LYS 42 PRO 43 ALA 44 VAL 45 GLU - 46 GLU 47 ASN 48 ASP 49 GLU 50 LEU - 51 ALA 52 ALA 53 ARG 54 TRP 55 ALA - 56 GLU 57 GLY 58 ALA 59 LEU 60 GLU - 61 LEU 62 ILE 63 LYS 64 VAL 65 ARG - 66 ARG 67 PRO 68 LYS 69 TYR 70 VAL - 71 HIS 72 LYS 73 GLU 74 GLN 75 ILE - 76 GLU 77 ALA 78 VAL 79 LYS 80 ASP - 81 ASN 82 PHE 83 LEU 84 GLU 85 LEU - 86 VAL 87 LEU 88 GLN 89 SER 90 TYR - 91 VAL 92 HIS 93 HIS 94 ILE 95 HIS - 96 LYS 97 LYS 98 ARG 99 PHE 100 LYS - 101 ASP 102 ILE 103 THR 104 GLU 105 SER - 106 VAL 107 LEU 108 TYR 109 THR 110 LEU - 111 HIS 112 ALA 113 VAL 114 LYS 115 ASP - 116 GLU 117 ILE 118 ALA 119 ARG 120 GLU - 121 ASP 122 SER 123 ARG 124 LEU 125 GLU - 126 HIS 127 HIS 128 HIS 129 HIS 130 HIS - 131 HIS - - stop_ - - _Sequence_homology_query_date 2009-03-03 - _Sequence_homology_query_revised_last_date 2009-03-03 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 2HFI "Solution Nmr Structure Of Protein Yppe From Bacillus Subtilis. Northeast Structural Genomics Consortium Target Sr213" 100.00 131 100.00 100.00 4.46e-70 - PDB 2IM8 "X-Ray Crystal Structure Of Protein Yppe From Bacillus Subtilis. Northeast Structural Genomics Consortium Target Sr213" 99.24 131 98.46 98.46 1.18e-67 - EMBL CAB14144 "yppE [Bacillus subtilis subsp. subtilis str. 168]" 93.89 123 100.00 100.00 1.60e-65 - GenBank AAB38463 putative 93.89 123 100.00 100.00 1.60e-65 - REF NP_390109 "hypothetical protein BSU22270 [Bacillus subtilis subsp. subtilis str. 168]" 93.89 123 100.00 100.00 1.60e-65 - REF ZP_03591990 "hypothetical protein Bsubs1_12251 [Bacillus subtilis subsp. subtilis str. 168]" 93.89 123 100.00 100.00 1.60e-65 - REF ZP_03596270 "hypothetical protein BsubsN3_12172 [Bacillus subtilis subsp. subtilis str. NCIB 3610]" 93.89 123 100.00 100.00 1.60e-65 - REF ZP_03600681 "hypothetical protein BsubsJ_12098 [Bacillus subtilis subsp. subtilis str. JH642]" 90.08 118 99.15 100.00 4.29e-62 - REF ZP_03604957 "hypothetical protein BsubsS_12227 [Bacillus subtilis subsp. subtilis str. SMY]" 93.89 123 100.00 100.00 1.60e-65 - SWISS-PROT P50833 "Uncharacterized protein yppE" 93.89 123 100.00 100.00 1.60e-65 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $yppe 'Bacillus subtilis' 1423 Bacteria . Bacillus subtilis - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $yppe 'recombinant technology' . Escherichia coli . 'pET 21-23C' - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details 'MC2023 -- 1X protease inhibitors, 10mM DTT, 50mM Arginine, 50mM Bis-Tris pH 6.5, 10% D2O, 50uM DSS, 0.02% NaN3' - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $yppe 0.94 mM 'natural abundance' - DTT 10 mM 'natural abundance' - Arginine 50 mM 'natural abundance' - 'Bis-Tris pH 6.5' 50 mM 'natural abundance' - DSS 50 uM 'natural abundance' - NaN3 0.02 % 'natural abundance' - H2O 95 % 'natural abundance' - D2O 5 % 'natural abundance' - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_CYANA - _Saveframe_category software - - _Name CYANA - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Guntert, Mumenthaler and Wuthrich' . . - - stop_ - - loop_ - _Task - - 'structure solution' - refinement - 'geometry optimization' - - stop_ - - _Details . - -save_ - - -save_AutoStructure - _Saveframe_category software - - _Name AutoStructure - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Huang, Tejero, Powers and Montelione' . . - - stop_ - - loop_ - _Task - - 'data analysis' - refinement - - stop_ - - _Details . - -save_ - - -save_XEASY - _Saveframe_category software - - _Name XEASY - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Bartels et al.' . . - - stop_ - - loop_ - _Task - - 'data analysis' - refinement - 'peak picking' - - stop_ - - _Details . - -save_ - - -save_NMRPipe - _Saveframe_category software - - _Name NMRPipe - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . - - stop_ - - loop_ - _Task - - processing - - stop_ - - _Details . - -save_ - - -save_VNMR - _Saveframe_category software - - _Name VNMR - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - Varian . . - - stop_ - - loop_ - _Task - - collection - - stop_ - - _Details . - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model INOVA - _Field_strength 750 - _Details . - -save_ - - -save_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model INOVA - _Field_strength 600 - _Details . - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_SIMULTANEOUS_HETERONUCLEAR_RESOLVED_[1H,1H]-NOESY_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name 'SIMULTANEOUS HETERONUCLEAR RESOLVED [1H,1H]-NOESY' - _Sample_label $sample_1 - -save_ - - -save_GFT_(4,3)D_HNNCABCA_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name 'GFT (4,3)D HNNCABCA' - _Sample_label $sample_1 - -save_ - - -save_GFT_(4,3)D_CABCA(CO)NHN_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name 'GFT (4,3)D CABCA(CO)NHN' - _Sample_label $sample_1 - -save_ - - -save_GFT_(4,3)_HCCH_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name 'GFT (4,3) HCCH' - _Sample_label $sample_1 - -save_ - - -save_HNCACB_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name HNCACB - _Sample_label $sample_1 - -save_ - - -save_HABCONH_6 - _Saveframe_category NMR_applied_experiment - - _Experiment_name HABCONH - _Sample_label $sample_1 - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 298 . K - pH 6.5 . pH - pressure 1 . atm - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 - DSS C 13 'methyl protons' ppm 0.00 n/a indirect . . . 0.251449530 - DSS N 15 'methyl protons' ppm 0.00 n/a indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique (geminal atoms and geminal methyl # -# groups with identical chemical shifts # -# are assumed to be assigned to # -# stereospecific atoms) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. Tyr HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons or Trp HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Software_label - - $XEASY - - stop_ - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name yppe - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 6 LEU HA H 4.23 . 1 - 2 6 LEU HB2 H 1.44 . 2 - 3 6 LEU HB3 H 1.79 . 2 - 4 6 LEU HD1 H 0.66 . 2 - 5 6 LEU HD2 H 0.58 . 2 - 6 6 LEU HG H 1.37 . 1 - 7 6 LEU CA C 57.97 . 1 - 8 6 LEU CB C 40.87 . 1 - 9 6 LEU CD1 C 26.47 . 1 - 10 6 LEU CD2 C 23.87 . 1 - 11 6 LEU CG C 26.47 . 1 - 12 7 LEU H H 8.97 . 1 - 13 7 LEU HA H 3.97 . 1 - 14 7 LEU HB2 H 1.64 . 2 - 15 7 LEU HB3 H 1.91 . 2 - 16 7 LEU HD1 H 0.96 . 2 - 17 7 LEU HD2 H 0.94 . 2 - 18 7 LEU HG H 1.62 . 1 - 19 7 LEU CA C 58.47 . 1 - 20 7 LEU CB C 40.97 . 1 - 21 7 LEU CD1 C 25.47 . 1 - 22 7 LEU CD2 C 22.97 . 1 - 23 7 LEU CG C 26.77 . 1 - 24 7 LEU N N 124.20 . 1 - 25 8 GLU H H 7.91 . 1 - 26 8 GLU HA H 4.04 . 1 - 27 8 GLU HB2 H 2.05 . 2 - 28 8 GLU HB3 H 2.31 . 2 - 29 8 GLU HG2 H 2.29 . 2 - 30 8 GLU HG3 H 2.40 . 2 - 31 8 GLU CA C 59.47 . 1 - 32 8 GLU CB C 29.17 . 1 - 33 8 GLU CG C 36.77 . 1 - 34 8 GLU N N 118.90 . 1 - 35 9 MET H H 8.52 . 1 - 36 9 MET HA H 4.03 . 1 - 37 9 MET HB2 H 2.52 . 2 - 38 9 MET HB3 H 2.52 . 2 - 39 9 MET HE H 2.00 . 1 - 40 9 MET HG2 H 2.42 . 2 - 41 9 MET HG3 H 2.78 . 2 - 42 9 MET CA C 59.87 . 1 - 43 9 MET CB C 35.97 . 1 - 44 9 MET CE C 17.57 . 1 - 45 9 MET CG C 32.87 . 1 - 46 9 MET N N 117.40 . 1 - 47 10 THR H H 8.47 . 1 - 48 10 THR HA H 3.55 . 1 - 49 10 THR HB H 4.49 . 1 - 50 10 THR HG1 H 5.21 . 1 - 51 10 THR HG2 H 1.21 . 1 - 52 10 THR CA C 67.17 . 1 - 53 10 THR CB C 68.47 . 1 - 54 10 THR CG2 C 22.57 . 1 - 55 10 THR N N 116.50 . 1 - 56 11 GLU H H 8.50 . 1 - 57 11 GLU HA H 3.91 . 1 - 58 11 GLU HB2 H 2.08 . 2 - 59 11 GLU HB3 H 1.97 . 2 - 60 11 GLU HG2 H 2.06 . 2 - 61 11 GLU HG3 H 2.46 . 2 - 62 11 GLU CA C 59.37 . 1 - 63 11 GLU CB C 29.17 . 1 - 64 11 GLU CG C 36.77 . 1 - 65 11 GLU N N 119.30 . 1 - 66 12 GLN H H 8.14 . 1 - 67 12 GLN HA H 4.10 . 1 - 68 12 GLN HB2 H 2.09 . 2 - 69 12 GLN HB3 H 2.26 . 2 - 70 12 GLN HE21 H 7.34 . 2 - 71 12 GLN HE22 H 6.70 . 2 - 72 12 GLN HG2 H 2.32 . 2 - 73 12 GLN HG3 H 2.50 . 2 - 74 12 GLN CA C 58.97 . 1 - 75 12 GLN CB C 27.77 . 1 - 76 12 GLN CG C 33.67 . 1 - 77 12 GLN N N 120.30 . 1 - 78 12 GLN NE2 N 110.10 . 1 - 79 13 MET H H 8.12 . 1 - 80 13 MET HA H 3.71 . 1 - 81 13 MET HB2 H 1.20 . 2 - 82 13 MET HB3 H 1.61 . 2 - 83 13 MET HE H 0.30 . 1 - 84 13 MET HG2 H 1.20 . 2 - 85 13 MET HG3 H 1.20 . 2 - 86 13 MET CA C 59.57 . 1 - 87 13 MET CB C 33.27 . 1 - 88 13 MET CE C 14.17 . 1 - 89 13 MET CG C 33.37 . 1 - 90 13 MET N N 118.40 . 1 - 91 14 ILE H H 8.04 . 1 - 92 14 ILE HA H 3.27 . 1 - 93 14 ILE HB H 1.75 . 1 - 94 14 ILE HD1 H 0.22 . 1 - 95 14 ILE HG12 H 1.53 . 2 - 96 14 ILE HG13 H 1.53 . 2 - 97 14 ILE HG2 H 0.80 . 1 - 98 14 ILE CA C 65.67 . 1 - 99 14 ILE CB C 37.97 . 1 - 100 14 ILE CD1 C 12.57 . 1 - 101 14 ILE CG1 C 29.57 . 1 - 102 14 ILE CG2 C 16.67 . 1 - 103 14 ILE N N 119.30 . 1 - 104 15 GLU H H 7.70 . 1 - 105 15 GLU HA H 4.11 . 1 - 106 15 GLU HB2 H 2.07 . 2 - 107 15 GLU HB3 H 2.16 . 2 - 108 15 GLU HG2 H 2.21 . 2 - 109 15 GLU HG3 H 2.38 . 2 - 110 15 GLU CA C 59.27 . 1 - 112 15 GLU CG C 36.37 . 1 - 113 15 GLU N N 118.90 . 1 - 114 16 VAL H H 8.41 . 1 - 115 16 VAL HA H 3.53 . 1 - 116 16 VAL HB H 2.29 . 1 - 117 16 VAL HG1 H 0.78 . 2 - 118 16 VAL HG2 H 1.24 . 2 - 119 16 VAL CA C 66.57 . 1 - 120 16 VAL CB C 31.87 . 1 - 121 16 VAL CG1 C 22.87 . 1 - 122 16 VAL CG2 C 21.77 . 1 - 123 16 VAL N N 119.40 . 1 - 124 17 ALA H H 8.60 . 1 - 125 17 ALA HA H 4.08 . 1 - 126 17 ALA HB H 1.45 . 1 - 127 17 ALA CA C 54.67 . 1 - 128 17 ALA CB C 17.67 . 1 - 129 17 ALA N N 123.00 . 1 - 130 18 GLU H H 8.85 . 1 - 131 18 GLU HA H 3.99 . 1 - 132 18 GLU HB2 H 2.23 . 2 - 133 18 GLU HB3 H 1.96 . 2 - 134 18 GLU HG2 H 2.14 . 2 - 135 18 GLU HG3 H 2.68 . 2 - 136 18 GLU CA C 59.47 . 1 - 137 18 GLU CB C 29.67 . 1 - 138 18 GLU CG C 37.27 . 1 - 139 18 GLU N N 117.80 . 1 - 140 19 LYS H H 8.75 . 1 - 141 19 LYS HA H 4.15 . 1 - 142 19 LYS HB2 H 2.00 . 2 - 143 19 LYS HB3 H 1.74 . 2 - 144 19 LYS HD2 H 1.67 . 2 - 145 19 LYS HD3 H 1.67 . 2 - 146 19 LYS HE2 H 2.96 . 2 - 147 19 LYS HE3 H 2.96 . 2 - 148 19 LYS HG2 H 1.54 . 2 - 149 19 LYS HG3 H 1.69 . 2 - 150 19 LYS CA C 58.67 . 1 - 151 19 LYS CB C 31.87 . 1 - 152 19 LYS CD C 28.77 . 1 - 153 19 LYS CE C 42.07 . 1 - 154 19 LYS CG C 25.67 . 1 - 155 19 LYS N N 119.10 . 1 - 156 20 GLY H H 8.64 . 1 - 157 20 GLY HA2 H 3.79 . 2 - 158 20 GLY HA3 H 3.50 . 2 - 159 20 GLY CA C 46.37 . 1 - 160 20 GLY N N 110.20 . 1 - 161 21 ALA H H 8.55 . 1 - 162 21 ALA HA H 4.49 . 1 - 163 21 ALA HB H 1.68 . 1 - 164 21 ALA CA C 55.07 . 1 - 165 21 ALA CB C 17.27 . 1 - 166 21 ALA N N 125.20 . 1 - 167 22 ASP H H 7.66 . 1 - 168 22 ASP HA H 4.46 . 1 - 169 22 ASP HB2 H 2.72 . 2 - 170 22 ASP HB3 H 2.72 . 2 - 174 23 ARG H H 8.11 . 1 - 175 23 ARG HA H 4.00 . 1 - 176 23 ARG HB2 H 1.69 . 2 - 177 23 ARG HB3 H 1.82 . 2 - 178 23 ARG HD2 H 3.16 . 2 - 179 23 ARG HD3 H 3.16 . 2 - 180 23 ARG HG2 H 1.53 . 2 - 181 23 ARG HG3 H 1.53 . 2 - 184 23 ARG CD C 43.07 . 1 - 185 23 ARG CG C 26.97 . 1 - 187 24 TYR H H 8.46 . 1 - 188 24 TYR HA H 3.78 . 1 - 189 24 TYR HB2 H 2.11 . 2 - 190 24 TYR HB3 H 2.39 . 2 - 191 24 TYR HD1 H 6.42 . 3 - 192 24 TYR HD2 H 6.42 . 3 - 193 24 TYR HE1 H 6.24 . 3 - 194 24 TYR HE2 H 6.24 . 3 - 197 24 TYR CD1 C 132.67 . 1 - 198 24 TYR CE1 C 115.47 . 1 - 200 25 GLN H H 7.54 . 1 - 201 25 GLN HA H 3.75 . 1 - 202 25 GLN HB2 H 2.16 . 2 - 203 25 GLN HB3 H 2.19 . 2 - 204 25 GLN HG2 H 2.46 . 2 - 205 25 GLN HG3 H 2.46 . 2 - 208 25 GLN CG C 33.47 . 1 - 210 26 GLU H H 7.98 . 1 - 211 26 GLU HA H 4.01 . 1 - 212 26 GLU HB2 H 2.03 . 2 - 213 26 GLU HB3 H 2.03 . 2 - 214 26 GLU HG2 H 2.24 . 2 - 215 26 GLU HG3 H 2.34 . 2 - 218 26 GLU CG C 35.97 . 1 - 220 32 HIS HA H 4.62 . 1 - 221 32 HIS HB2 H 3.75 . 2 - 222 32 HIS HB3 H 3.75 . 2 - 223 32 HIS CA C 56.87 . 1 - 224 32 HIS CB C 63.97 . 1 - 225 33 SER HA H 4.61 . 1 - 226 33 SER HB2 H 3.73 . 2 - 227 33 SER HB3 H 3.73 . 2 - 228 33 SER CA C 56.87 . 1 - 229 33 SER CB C 63.97 . 1 - 230 34 TYR HA H 4.63 . 1 - 231 34 TYR HB2 H 2.76 . 2 - 232 34 TYR HB3 H 2.76 . 2 - 233 34 TYR HD1 H 7.43 . 3 - 234 34 TYR HD2 H 7.43 . 3 - 235 34 TYR HE1 H 6.99 . 3 - 236 34 TYR HE2 H 6.99 . 3 - 237 34 TYR CA C 56.87 . 1 - 238 34 TYR CB C 40.67 . 1 - 239 34 TYR CD1 C 133.47 . 1 - 240 34 TYR CE1 C 117.47 . 1 - 241 36 PHE HA H 3.91 . 1 - 242 36 PHE HB2 H 2.63 . 2 - 243 36 PHE HB3 H 3.15 . 2 - 244 36 PHE HD1 H 6.40 . 3 - 245 36 PHE HD2 H 6.40 . 3 - 246 36 PHE HE1 H 7.04 . 3 - 247 36 PHE HE2 H 7.04 . 3 - 248 36 PHE HZ H 7.13 . 1 - 249 36 PHE CA C 61.97 . 1 - 250 36 PHE CB C 39.17 . 1 - 251 36 PHE CD1 C 130.77 . 1 - 252 36 PHE CE1 C 130.47 . 1 - 253 36 PHE CZ C 129.07 . 1 - 254 37 PHE H H 8.09 . 1 - 255 37 PHE HA H 3.98 . 1 - 256 37 PHE HB2 H 3.13 . 2 - 257 37 PHE HB3 H 3.13 . 2 - 258 37 PHE HD1 H 7.45 . 3 - 259 37 PHE HD2 H 7.45 . 3 - 260 37 PHE HE1 H 7.47 . 3 - 261 37 PHE HE2 H 7.47 . 3 - 262 37 PHE HZ H 7.36 . 1 - 263 37 PHE CA C 61.57 . 1 - 264 37 PHE CB C 38.57 . 1 - 265 37 PHE CD1 C 131.17 . 1 - 266 37 PHE CE1 C 130.57 . 1 - 267 37 PHE CZ C 129.27 . 1 - 269 38 GLU H H 9.00 . 1 - 270 38 GLU HA H 4.13 . 1 - 271 38 GLU HB2 H 1.96 . 2 - 272 38 GLU HB3 H 2.06 . 2 - 273 38 GLU HG2 H 2.26 . 2 - 274 38 GLU HG3 H 2.36 . 2 - 275 38 GLU CA C 57.67 . 1 - 276 38 GLU CB C 30.57 . 1 - 277 38 GLU CG C 36.27 . 1 - 278 38 GLU N N 115.90 . 1 - 279 39 THR H H 7.39 . 1 - 280 39 THR HA H 4.28 . 1 - 281 39 THR HB H 4.08 . 1 - 282 39 THR HG2 H 0.94 . 1 - 283 39 THR CA C 64.07 . 1 - 284 39 THR CB C 69.97 . 1 - 285 39 THR CG2 C 22.47 . 1 - 286 39 THR N N 110.30 . 1 - 287 40 ILE H H 7.25 . 1 - 288 40 ILE HA H 2.57 . 1 - 289 40 ILE HB H 1.47 . 1 - 290 40 ILE HD1 H 0.77 . 1 - 291 40 ILE HG12 H 0.20 . 2 - 292 40 ILE HG13 H 1.13 . 2 - 293 40 ILE HG2 H 0.51 . 1 - 294 40 ILE CA C 65.77 . 1 - 295 40 ILE CB C 37.27 . 1 - 296 40 ILE CD1 C 13.57 . 1 - 297 40 ILE CG1 C 27.57 . 1 - 298 40 ILE CG2 C 16.57 . 1 - 299 40 ILE N N 120.80 . 1 - 300 41 LYS H H 8.40 . 1 - 301 41 LYS HA H 3.65 . 1 - 302 41 LYS HB2 H 1.60 . 2 - 303 41 LYS HB3 H 1.60 . 2 - 304 41 LYS CA C 58.97 . 1 - 305 41 LYS CB C 29.67 . 1 - 306 41 LYS N N 118.70 . 1 - 307 42 PRO HA H 4.28 . 1 - 308 42 PRO HB2 H 1.63 . 2 - 309 42 PRO HB3 H 2.17 . 2 - 310 42 PRO HD2 H 2.95 . 2 - 311 42 PRO HD3 H 3.32 . 2 - 312 42 PRO HG2 H 1.75 . 2 - 313 42 PRO HG3 H 1.75 . 2 - 314 42 PRO CA C 65.27 . 1 - 315 42 PRO CB C 30.17 . 1 - 316 42 PRO CD C 49.37 . 1 - 317 42 PRO CG C 27.87 . 1 - 318 43 ALA H H 6.79 . 1 - 319 43 ALA HA H 4.19 . 1 - 320 43 ALA HB H 1.31 . 1 - 321 43 ALA CA C 54.87 . 1 - 322 43 ALA CB C 17.97 . 1 - 323 43 ALA N N 119.40 . 1 - 324 44 VAL H H 8.38 . 1 - 325 44 VAL HA H 3.46 . 1 - 326 44 VAL HB H 2.15 . 1 - 327 44 VAL HG1 H 0.94 . 2 - 328 44 VAL HG2 H 0.91 . 2 - 329 44 VAL CA C 67.17 . 1 - 330 44 VAL CB C 31.47 . 1 - 331 44 VAL CG1 C 22.77 . 1 - 332 44 VAL CG2 C 21.07 . 1 - 333 44 VAL N N 120.40 . 1 - 334 45 GLU H H 8.41 . 1 - 335 45 GLU HA H 4.06 . 1 - 336 45 GLU HB2 H 2.00 . 2 - 337 45 GLU HB3 H 2.04 . 2 - 338 45 GLU HG2 H 2.26 . 2 - 339 45 GLU HG3 H 2.48 . 2 - 340 45 GLU CA C 59.57 . 1 - 341 45 GLU CB C 29.27 . 1 - 342 45 GLU CG C 36.87 . 1 - 343 45 GLU N N 118.30 . 1 - 344 46 GLU H H 8.39 . 1 - 345 46 GLU HA H 4.20 . 1 - 346 46 GLU HB2 H 2.03 . 2 - 347 46 GLU HB3 H 2.17 . 2 - 348 46 GLU HG2 H 2.31 . 2 - 349 46 GLU HG3 H 2.31 . 2 - 350 46 GLU CA C 58.87 . 1 - 351 46 GLU CB C 29.27 . 1 - 352 46 GLU CG C 35.87 . 1 - 353 46 GLU N N 118.70 . 1 - 354 47 ASN H H 7.70 . 1 - 355 47 ASN HA H 4.90 . 1 - 356 47 ASN HB2 H 2.72 . 2 - 357 47 ASN HB3 H 2.82 . 2 - 358 47 ASN HD21 H 7.49 . 2 - 359 47 ASN HD22 H 6.72 . 2 - 360 47 ASN CA C 57.07 . 1 - 361 47 ASN CB C 38.97 . 1 - 362 47 ASN N N 117.90 . 1 - 363 47 ASN ND2 N 112.50 . 1 - 364 48 ASP H H 8.81 . 1 - 365 48 ASP HA H 4.52 . 1 - 366 48 ASP HB2 H 2.88 . 2 - 367 48 ASP HB3 H 2.96 . 2 - 368 48 ASP CA C 57.77 . 1 - 369 48 ASP CB C 41.67 . 1 - 370 48 ASP N N 123.90 . 1 - 371 49 GLU H H 7.31 . 1 - 372 49 GLU HA H 4.07 . 1 - 373 49 GLU HB2 H 2.15 . 2 - 374 49 GLU HB3 H 2.15 . 2 - 375 49 GLU HG2 H 2.32 . 2 - 376 49 GLU HG3 H 2.45 . 2 - 377 49 GLU CA C 59.47 . 1 - 378 49 GLU CB C 29.27 . 1 - 379 49 GLU CG C 35.87 . 1 - 380 49 GLU N N 117.50 . 1 - 381 50 LEU H H 7.59 . 1 - 382 50 LEU HA H 4.16 . 1 - 383 50 LEU HB2 H 2.12 . 2 - 384 50 LEU HB3 H 1.68 . 2 - 385 50 LEU HD1 H 0.96 . 2 - 386 50 LEU HD2 H 1.00 . 2 - 387 50 LEU HG H 1.56 . 1 - 388 50 LEU CA C 57.97 . 1 - 389 50 LEU CB C 41.77 . 1 - 390 50 LEU CD1 C 22.07 . 1 - 391 50 LEU CD2 C 26.37 . 1 - 392 50 LEU CG C 26.77 . 1 - 393 50 LEU N N 119.40 . 1 - 394 51 ALA H H 8.62 . 1 - 395 51 ALA HA H 4.21 . 1 - 396 51 ALA HB H 1.63 . 1 - 397 51 ALA CA C 54.87 . 1 - 398 51 ALA CB C 18.57 . 1 - 399 51 ALA N N 118.80 . 1 - 400 52 ALA H H 8.41 . 1 - 401 52 ALA HA H 4.21 . 1 - 402 52 ALA HB H 1.59 . 1 - 403 52 ALA CA C 55.07 . 1 - 405 52 ALA N N 119.30 . 1 - 406 53 ARG H H 8.07 . 1 - 407 53 ARG HA H 4.13 . 1 - 408 53 ARG HB2 H 2.11 . 2 - 409 53 ARG HB3 H 1.90 . 2 - 410 53 ARG HD2 H 3.27 . 2 - 411 53 ARG HD3 H 3.27 . 2 - 412 53 ARG HG2 H 1.92 . 2 - 413 53 ARG HG3 H 1.81 . 2 - 414 53 ARG CA C 59.07 . 1 - 415 53 ARG CB C 30.87 . 1 - 416 53 ARG CD C 43.47 . 1 - 417 53 ARG CG C 27.77 . 1 - 418 53 ARG N N 119.40 . 1 - 419 54 TRP H H 9.27 . 1 - 420 54 TRP HA H 3.83 . 1 - 421 54 TRP HB2 H 3.07 . 2 - 422 54 TRP HB3 H 3.44 . 2 - 423 54 TRP HD1 H 6.76 . 1 - 424 54 TRP HE1 H 9.82 . 1 - 425 54 TRP HE3 H 7.49 . 1 - 426 54 TRP HH2 H 6.74 . 1 - 427 54 TRP HZ2 H 6.99 . 1 - 428 54 TRP HZ3 H 7.02 . 1 - 429 54 TRP CA C 62.37 . 1 - 430 54 TRP CB C 29.17 . 1 - 431 54 TRP CD1 C 125.47 . 1 - 432 54 TRP CE3 C 120.17 . 1 - 433 54 TRP CH2 C 121.67 . 1 - 434 54 TRP CZ2 C 112.47 . 1 - 435 54 TRP CZ3 C 120.27 . 1 - 436 54 TRP N N 123.90 . 1 - 437 54 TRP NE1 N 128.40 . 1 - 438 55 ALA H H 8.81 . 1 - 439 55 ALA HA H 3.22 . 1 - 440 55 ALA HB H 1.52 . 1 - 441 55 ALA CA C 55.07 . 1 - 442 55 ALA CB C 17.47 . 1 - 443 55 ALA N N 120.70 . 1 - 444 56 GLU H H 7.46 . 1 - 445 56 GLU HA H 3.88 . 1 - 446 56 GLU HB2 H 2.04 . 2 - 447 56 GLU HB3 H 2.10 . 2 - 448 56 GLU HG2 H 2.22 . 2 - 449 56 GLU HG3 H 2.38 . 2 - 450 56 GLU CA C 59.17 . 1 - 451 56 GLU CB C 29.47 . 1 - 452 56 GLU CG C 35.97 . 1 - 453 56 GLU N N 114.70 . 1 - 454 57 GLY H H 7.65 . 1 - 455 57 GLY HA2 H 3.49 . 2 - 456 57 GLY HA3 H 3.85 . 2 - 457 57 GLY CA C 47.07 . 1 - 458 57 GLY N N 105.90 . 1 - 459 58 ALA H H 8.95 . 1 - 460 58 ALA HA H 3.64 . 1 - 461 58 ALA HB H 0.34 . 1 - 462 58 ALA CA C 54.47 . 1 - 463 58 ALA CB C 16.67 . 1 - 464 58 ALA N N 127.30 . 1 - 465 59 LEU H H 8.37 . 1 - 466 59 LEU HA H 3.92 . 1 - 467 59 LEU HB2 H 1.86 . 2 - 468 59 LEU HB3 H 1.31 . 2 - 469 59 LEU HD1 H 0.83 . 2 - 470 59 LEU HD2 H 0.84 . 2 - 471 59 LEU HG H 1.82 . 1 - 472 59 LEU CA C 57.27 . 1 - 473 59 LEU CB C 40.77 . 1 - 474 59 LEU CD1 C 25.17 . 1 - 475 59 LEU CD2 C 23.37 . 1 - 476 59 LEU CG C 26.97 . 1 - 477 59 LEU N N 116.70 . 1 - 478 60 GLU H H 7.31 . 1 - 479 60 GLU HA H 4.03 . 1 - 480 60 GLU HB2 H 2.04 . 2 - 481 60 GLU HB3 H 2.08 . 2 - 482 60 GLU HG2 H 2.29 . 2 - 483 60 GLU HG3 H 2.29 . 2 - 484 60 GLU CA C 58.77 . 1 - 485 60 GLU CB C 28.87 . 1 - 486 60 GLU CG C 35.57 . 1 - 487 60 GLU N N 118.90 . 1 - 488 61 LEU H H 7.70 . 1 - 489 61 LEU HA H 4.00 . 1 - 490 61 LEU HB2 H 2.04 . 2 - 491 61 LEU HB3 H 1.38 . 2 - 492 61 LEU HD1 H 0.85 . 2 - 493 61 LEU HD2 H 0.72 . 2 - 494 61 LEU HG H 1.44 . 1 - 495 61 LEU CA C 58.07 . 1 - 496 61 LEU CB C 41.37 . 1 - 497 61 LEU CD1 C 26.07 . 1 - 498 61 LEU CD2 C 23.77 . 1 - 499 61 LEU CG C 26.57 . 1 - 501 62 ILE H H 7.51 . 1 - 502 62 ILE HA H 4.04 . 1 - 503 62 ILE HB H 1.99 . 1 - 504 62 ILE HD1 H 0.70 . 1 - 505 62 ILE HG12 H 1.33 . 2 - 506 62 ILE HG13 H 1.33 . 2 - 507 62 ILE HG2 H 0.84 . 1 - 510 62 ILE CD1 C 13.97 . 1 - 511 62 ILE CG1 C 27.37 . 1 - 512 62 ILE CG2 C 17.57 . 1 - 514 63 LYS H H 7.52 . 1 - 515 63 LYS HA H 4.07 . 1 - 516 63 LYS HB2 H 1.95 . 2 - 517 63 LYS HB3 H 1.95 . 2 - 518 63 LYS HD2 H 1.64 . 2 - 519 63 LYS HD3 H 1.66 . 2 - 520 63 LYS HE2 H 2.90 . 2 - 521 63 LYS HE3 H 2.90 . 2 - 522 63 LYS HG2 H 1.34 . 2 - 523 63 LYS HG3 H 1.59 . 2 - 524 63 LYS CA C 58.57 . 1 - 525 63 LYS CB C 32.77 . 1 - 526 63 LYS CD C 29.57 . 1 - 527 63 LYS CG C 24.67 . 1 - 529 64 VAL H H 7.63 . 1 - 530 64 VAL HA H 3.95 . 1 - 531 64 VAL HB H 2.15 . 1 - 532 64 VAL HG1 H 0.94 . 2 - 533 64 VAL HG2 H 1.02 . 2 - 534 64 VAL CA C 63.87 . 1 - 535 64 VAL CB C 32.37 . 1 - 536 64 VAL CG1 C 20.97 . 1 - 537 64 VAL CG2 C 21.07 . 1 - 539 65 ARG H H 7.98 . 1 - 540 65 ARG HA H 4.39 . 1 - 541 65 ARG HB2 H 1.85 . 2 - 542 65 ARG HB3 H 1.85 . 2 - 543 65 ARG HD2 H 3.12 . 2 - 544 65 ARG HD3 H 3.12 . 2 - 545 65 ARG HG2 H 1.57 . 2 - 546 65 ARG HG3 H 1.57 . 2 - 547 65 ARG CA C 55.17 . 1 - 548 65 ARG CB C 31.47 . 1 - 549 65 ARG CD C 43.07 . 1 - 550 65 ARG CG C 27.07 . 1 - 551 65 ARG N N 118.20 . 1 - 552 66 ARG HA H 4.34 . 1 - 553 66 ARG HB2 H 1.79 . 2 - 554 66 ARG HB3 H 1.79 . 2 - 555 66 ARG CA C 54.87 . 1 - 556 66 ARG CB C 29.17 . 1 - 557 67 PRO HD2 H 3.77 . 2 - 558 67 PRO HD3 H 3.90 . 2 - 559 67 PRO HG2 H 2.08 . 2 - 560 67 PRO HG3 H 1.76 . 2 - 561 67 PRO CD C 50.77 . 1 - 562 67 PRO CG C 27.37 . 1 - 563 68 LYS HA H 4.10 . 1 - 564 68 LYS HB2 H 1.09 . 2 - 565 68 LYS HB3 H 1.23 . 2 - 566 68 LYS HD2 H 1.37 . 2 - 567 68 LYS HD3 H 1.42 . 2 - 568 68 LYS HE2 H 2.82 . 2 - 569 68 LYS HE3 H 2.82 . 2 - 570 68 LYS HG2 H 0.69 . 2 - 571 68 LYS HG3 H 1.03 . 2 - 572 68 LYS CA C 57.87 . 1 - 573 68 LYS CB C 34.07 . 1 - 574 68 LYS CD C 29.17 . 1 - 575 68 LYS CE C 41.67 . 1 - 576 68 LYS CG C 24.77 . 1 - 577 69 TYR HA H 4.76 . 1 - 578 69 TYR HB2 H 2.81 . 2 - 579 69 TYR HB3 H 3.44 . 2 - 580 69 TYR HD1 H 7.13 . 3 - 581 69 TYR HD2 H 7.13 . 3 - 582 69 TYR HE1 H 6.74 . 3 - 583 69 TYR HE2 H 6.74 . 3 - 584 69 TYR CA C 57.77 . 1 - 585 69 TYR CB C 39.57 . 1 - 586 69 TYR CD1 C 132.47 . 1 - 587 69 TYR CE1 C 117.57 . 1 - 588 70 VAL H H 6.95 . 1 - 589 70 VAL HA H 4.72 . 1 - 590 70 VAL HB H 1.82 . 1 - 591 70 VAL HG1 H 0.78 . 2 - 592 70 VAL HG2 H 0.96 . 2 - 593 70 VAL CA C 59.97 . 1 - 594 70 VAL CB C 34.47 . 1 - 595 70 VAL CG1 C 20.37 . 1 - 596 70 VAL CG2 C 20.97 . 1 - 597 70 VAL N N 115.30 . 1 - 598 71 HIS H H 7.87 . 1 - 599 71 HIS HA H 4.91 . 1 - 600 71 HIS HB2 H 3.04 . 2 - 601 71 HIS HB3 H 3.28 . 2 - 602 71 HIS HD2 H 7.01 . 1 - 603 71 HIS CA C 54.07 . 1 - 604 71 HIS CB C 33.67 . 1 - 605 71 HIS CD2 C 119.87 . 1 - 606 71 HIS N N 120.50 . 1 - 607 72 LYS H H 8.40 . 1 - 608 72 LYS HA H 3.68 . 1 - 609 72 LYS HB2 H 1.77 . 2 - 610 72 LYS HB3 H 1.85 . 2 - 611 72 LYS HD2 H 1.65 . 2 - 612 72 LYS HD3 H 1.65 . 2 - 613 72 LYS HE2 H 2.95 . 2 - 614 72 LYS HE3 H 2.95 . 2 - 615 72 LYS HG2 H 1.30 . 2 - 616 72 LYS HG3 H 1.30 . 2 - 617 72 LYS CA C 60.57 . 1 - 618 72 LYS CB C 32.77 . 1 - 619 72 LYS CD C 29.67 . 1 - 620 72 LYS CE C 41.77 . 1 - 621 72 LYS CG C 23.97 . 1 - 622 73 GLU H H 9.68 . 1 - 623 73 GLU HA H 4.17 . 1 - 624 73 GLU HB2 H 2.07 . 2 - 625 73 GLU HB3 H 2.12 . 2 - 626 73 GLU HG2 H 2.37 . 2 - 627 73 GLU HG3 H 2.48 . 2 - 628 73 GLU CA C 59.97 . 1 - 629 73 GLU CB C 28.27 . 1 - 630 73 GLU CG C 36.87 . 1 - 631 73 GLU N N 117.20 . 1 - 632 74 GLN H H 7.36 . 1 - 633 74 GLN HA H 4.18 . 1 - 634 74 GLN HB2 H 2.31 . 2 - 635 74 GLN HB3 H 2.20 . 2 - 636 74 GLN HE21 H 7.57 . 2 - 637 74 GLN HE22 H 6.94 . 2 - 638 74 GLN HG2 H 2.45 . 2 - 639 74 GLN HG3 H 2.31 . 2 - 640 74 GLN CA C 58.27 . 1 - 641 74 GLN CB C 28.27 . 1 - 642 74 GLN CG C 34.47 . 1 - 643 74 GLN N N 117.60 . 1 - 644 74 GLN NE2 N 110.00 . 1 - 645 75 ILE H H 7.53 . 1 - 646 75 ILE HA H 3.78 . 1 - 647 75 ILE HB H 2.11 . 1 - 648 75 ILE HD1 H 0.56 . 1 - 649 75 ILE HG12 H 1.33 . 2 - 650 75 ILE HG13 H 1.10 . 2 - 651 75 ILE HG2 H 0.76 . 1 - 652 75 ILE CA C 64.07 . 1 - 653 75 ILE CB C 36.77 . 1 - 654 75 ILE CD1 C 12.77 . 1 - 655 75 ILE CG1 C 28.37 . 1 - 656 75 ILE CG2 C 18.07 . 1 - 657 75 ILE N N 120.50 . 1 - 658 76 GLU H H 8.34 . 1 - 659 76 GLU HA H 3.97 . 1 - 660 76 GLU HB2 H 2.08 . 2 - 661 76 GLU HB3 H 2.08 . 2 - 662 76 GLU HG2 H 2.18 . 2 - 663 76 GLU HG3 H 2.51 . 2 - 664 76 GLU CA C 59.17 . 1 - 665 76 GLU CB C 29.67 . 1 - 666 76 GLU CG C 37.27 . 1 - 667 76 GLU N N 117.40 . 1 - 668 77 ALA H H 7.39 . 1 - 669 77 ALA HA H 4.37 . 1 - 670 77 ALA HB H 1.52 . 1 - 671 77 ALA CA C 53.37 . 1 - 672 77 ALA CB C 18.77 . 1 - 673 77 ALA N N 118.50 . 1 - 674 78 VAL H H 7.62 . 1 - 675 78 VAL HA H 3.72 . 1 - 676 78 VAL HB H 2.43 . 1 - 677 78 VAL HG1 H 0.56 . 2 - 678 78 VAL HG2 H 1.34 . 2 - 679 78 VAL CA C 66.67 . 1 - 680 78 VAL CB C 31.47 . 1 - 681 78 VAL CG1 C 22.07 . 1 - 682 78 VAL CG2 C 24.77 . 1 - 683 78 VAL N N 116.70 . 1 - 684 79 LYS H H 8.57 . 1 - 685 79 LYS HA H 3.78 . 1 - 686 79 LYS HB2 H 1.92 . 2 - 687 79 LYS HB3 H 2.06 . 2 - 688 79 LYS HD2 H 1.68 . 2 - 689 79 LYS HD3 H 1.72 . 2 - 690 79 LYS HE2 H 2.99 . 2 - 691 79 LYS HE3 H 2.99 . 2 - 692 79 LYS HG2 H 1.48 . 2 - 693 79 LYS HG3 H 1.52 . 2 - 694 79 LYS CA C 61.77 . 1 - 695 79 LYS CB C 31.47 . 1 - 696 79 LYS CD C 29.27 . 1 - 697 79 LYS CE C 41.87 . 1 - 698 79 LYS CG C 24.87 . 1 - 699 79 LYS N N 119.40 . 1 - 700 80 ASP H H 8.35 . 1 - 701 80 ASP HA H 4.49 . 1 - 702 80 ASP HB2 H 2.63 . 2 - 703 80 ASP HB3 H 2.66 . 2 - 704 80 ASP CA C 57.27 . 1 - 705 80 ASP CB C 39.97 . 1 - 706 80 ASP N N 115.40 . 1 - 707 81 ASN H H 7.69 . 1 - 708 81 ASN HA H 4.54 . 1 - 709 81 ASN HB2 H 2.80 . 2 - 710 81 ASN HB3 H 2.46 . 2 - 711 81 ASN HD21 H 8.02 . 2 - 712 81 ASN HD22 H 6.98 . 2 - 713 81 ASN CA C 55.47 . 1 - 714 81 ASN CB C 38.57 . 1 - 715 81 ASN N N 118.20 . 1 - 716 81 ASN ND2 N 111.90 . 1 - 717 82 PHE H H 9.62 . 1 - 718 82 PHE HA H 4.06 . 1 - 719 82 PHE HB2 H 2.97 . 2 - 720 82 PHE HB3 H 3.12 . 2 - 721 82 PHE HD1 H 6.92 . 3 - 722 82 PHE HD2 H 6.92 . 3 - 723 82 PHE HE1 H 7.45 . 3 - 724 82 PHE HE2 H 7.45 . 3 - 725 82 PHE HZ H 7.17 . 1 - 726 82 PHE CA C 60.87 . 1 - 727 82 PHE CB C 39.47 . 1 - 728 82 PHE CD1 C 130.47 . 1 - 729 82 PHE CE1 C 130.47 . 1 - 730 82 PHE CZ C 129.87 . 1 - 731 82 PHE N N 121.30 . 1 - 732 83 LEU H H 8.21 . 1 - 733 83 LEU HA H 3.90 . 1 - 734 83 LEU HB2 H 1.95 . 2 - 735 83 LEU HB3 H 1.58 . 2 - 736 83 LEU HD1 H 1.03 . 2 - 737 83 LEU HD2 H 0.88 . 2 - 738 83 LEU HG H 2.06 . 1 - 739 83 LEU CA C 56.97 . 1 - 740 83 LEU CB C 40.37 . 1 - 741 83 LEU CD1 C 22.07 . 1 - 742 83 LEU CD2 C 25.27 . 1 - 743 83 LEU CG C 26.97 . 1 - 744 83 LEU N N 117.30 . 1 - 745 84 GLU H H 7.66 . 1 - 746 84 GLU HA H 4.15 . 1 - 747 84 GLU HB2 H 2.09 . 2 - 748 84 GLU HB3 H 2.09 . 2 - 749 84 GLU HG2 H 2.30 . 2 - 750 84 GLU HG3 H 2.30 . 2 - 751 84 GLU CA C 59.47 . 1 - 752 84 GLU CB C 28.67 . 1 - 753 84 GLU CG C 35.87 . 1 - 754 84 GLU N N 121.40 . 1 - 755 85 LEU H H 8.10 . 1 - 756 85 LEU HA H 3.60 . 1 - 757 85 LEU HB2 H 1.56 . 2 - 758 85 LEU HB3 H 1.79 . 2 - 759 85 LEU HD1 H 0.70 . 2 - 760 85 LEU HD2 H 0.72 . 2 - 761 85 LEU HG H 1.47 . 1 - 762 85 LEU CA C 59.27 . 1 - 763 85 LEU CB C 41.77 . 1 - 764 85 LEU CD1 C 28.27 . 1 - 765 85 LEU CD2 C 23.37 . 1 - 766 85 LEU CG C 26.77 . 1 - 767 85 LEU N N 121.60 . 1 - 768 86 VAL H H 8.22 . 1 - 769 86 VAL HA H 3.10 . 1 - 770 86 VAL HB H 1.87 . 1 - 771 86 VAL HG1 H 0.81 . 2 - 772 86 VAL HG2 H 0.29 . 2 - 773 86 VAL CA C 67.17 . 1 - 774 86 VAL CB C 31.47 . 1 - 775 86 VAL CG1 C 21.97 . 1 - 776 86 VAL CG2 C 21.17 . 1 - 777 86 VAL N N 118.30 . 1 - 778 87 LEU H H 8.45 . 1 - 779 87 LEU HA H 3.96 . 1 - 780 87 LEU HB2 H 1.62 . 2 - 781 87 LEU HB3 H 2.01 . 2 - 782 87 LEU HD1 H 0.93 . 2 - 783 87 LEU HD2 H 1.01 . 2 - 784 87 LEU HG H 1.54 . 1 - 785 87 LEU CA C 59.07 . 1 - 786 87 LEU CB C 42.27 . 1 - 787 87 LEU CD1 C 23.07 . 1 - 788 87 LEU CD2 C 25.67 . 1 - 789 87 LEU CG C 26.77 . 1 - 790 87 LEU N N 120.10 . 1 - 791 88 GLN H H 9.35 . 1 - 792 88 GLN HA H 4.18 . 1 - 793 88 GLN HB2 H 2.41 . 2 - 794 88 GLN HB3 H 2.23 . 2 - 795 88 GLN HE21 H 7.55 . 2 - 796 88 GLN HE22 H 6.83 . 2 - 797 88 GLN HG2 H 2.37 . 2 - 798 88 GLN HG3 H 2.37 . 2 - 799 88 GLN CA C 57.27 . 1 - 800 88 GLN CB C 25.37 . 1 - 801 88 GLN CG C 34.07 . 1 - 802 88 GLN N N 114.80 . 1 - 803 88 GLN NE2 N 111.30 . 1 - 804 89 SER H H 8.68 . 1 - 805 89 SER HA H 4.08 . 1 - 806 89 SER HB2 H 4.00 . 2 - 807 89 SER HB3 H 4.00 . 2 - 808 89 SER CA C 61.87 . 1 - 809 89 SER CB C 62.17 . 1 - 810 89 SER N N 117.40 . 1 - 811 90 TYR H H 7.33 . 1 - 812 90 TYR HA H 4.32 . 1 - 813 90 TYR HB2 H 2.76 . 2 - 814 90 TYR HB3 H 2.59 . 2 - 815 90 TYR HD1 H 6.39 . 3 - 816 90 TYR HD2 H 6.39 . 3 - 817 90 TYR HE1 H 6.13 . 3 - 818 90 TYR HE2 H 6.13 . 3 - 821 90 TYR CD1 C 132.37 . 1 - 822 90 TYR CE1 C 116.37 . 1 - 824 91 VAL H H 7.73 . 1 - 825 91 VAL HA H 4.01 . 1 - 826 91 VAL HB H 1.93 . 1 - 827 91 VAL HG1 H 0.91 . 2 - 828 91 VAL HG2 H 0.85 . 2 - 831 91 VAL CG1 C 21.67 . 1 - 832 91 VAL CG2 C 20.17 . 1 - 834 92 HIS H H 8.60 . 1 - 835 92 HIS HA H 4.28 . 1 - 836 92 HIS HB2 H 2.91 . 2 - 837 92 HIS HB3 H 3.26 . 2 - 838 92 HIS HD2 H 6.96 . 1 - 839 92 HIS CA C 55.97 . 1 - 840 92 HIS CB C 29.17 . 1 - 841 92 HIS CD2 C 117.67 . 1 - 843 93 HIS H H 8.35 . 1 - 844 93 HIS HA H 4.78 . 1 - 845 93 HIS HB2 H 3.28 . 2 - 846 93 HIS HB3 H 3.28 . 2 - 847 93 HIS HD2 H 6.89 . 1 - 848 93 HIS CA C 57.57 . 1 - 849 93 HIS CB C 31.87 . 1 - 850 93 HIS CD2 C 118.57 . 1 - 851 93 HIS N N 118.10 . 1 - 852 94 ILE H H 7.47 . 1 - 853 94 ILE HA H 4.37 . 1 - 854 94 ILE HB H 1.96 . 1 - 855 94 ILE HD1 H 0.88 . 1 - 856 94 ILE HG12 H 1.53 . 2 - 857 94 ILE HG13 H 1.28 . 2 - 858 94 ILE HG2 H 1.04 . 1 - 859 94 ILE CA C 60.87 . 1 - 860 94 ILE CB C 39.57 . 1 - 861 94 ILE CD1 C 14.07 . 1 - 862 94 ILE CG1 C 27.17 . 1 - 863 94 ILE CG2 C 17.67 . 1 - 864 94 ILE N N 111.30 . 1 - 865 95 HIS H H 6.99 . 1 - 866 96 LYS HA H 4.04 . 1 - 867 96 LYS HD2 H 1.96 . 2 - 868 96 LYS HD3 H 1.96 . 2 - 869 96 LYS HE2 H 2.93 . 2 - 870 96 LYS HE3 H 2.93 . 2 - 871 96 LYS HG2 H 1.49 . 2 - 872 96 LYS HG3 H 1.49 . 2 - 873 97 LYS HA H 4.13 . 1 - 874 97 LYS HB2 H 1.96 . 2 - 875 97 LYS HB3 H 1.96 . 2 - 876 97 LYS HD2 H 1.63 . 2 - 877 97 LYS HD3 H 1.63 . 2 - 878 97 LYS HE2 H 2.98 . 2 - 879 97 LYS HE3 H 2.98 . 2 - 880 97 LYS HG2 H 1.49 . 2 - 881 97 LYS HG3 H 1.49 . 2 - 882 97 LYS CA C 59.37 . 1 - 883 97 LYS CB C 31.97 . 1 - 884 97 LYS CD C 28.77 . 1 - 885 97 LYS CE C 42.07 . 1 - 886 97 LYS CG C 25.17 . 1 - 887 98 ARG H H 7.15 . 1 - 888 98 ARG HA H 4.15 . 1 - 889 98 ARG HB2 H 1.74 . 2 - 890 98 ARG HB3 H 1.74 . 2 - 891 98 ARG HD2 H 3.17 . 2 - 892 98 ARG HD3 H 3.17 . 2 - 893 98 ARG HG2 H 1.61 . 2 - 894 98 ARG HG3 H 1.61 . 2 - 895 98 ARG CA C 57.87 . 1 - 896 98 ARG CB C 28.57 . 1 - 897 98 ARG CD C 43.07 . 1 - 898 98 ARG CG C 26.97 . 1 - 899 98 ARG N N 118.40 . 1 - 900 99 PHE H H 8.26 . 1 - 901 99 PHE HA H 3.45 . 1 - 902 99 PHE HB2 H 2.20 . 2 - 903 99 PHE HB3 H 2.53 . 2 - 904 99 PHE HD1 H 6.45 . 3 - 905 99 PHE HD2 H 6.45 . 3 - 906 99 PHE HE1 H 7.08 . 3 - 907 99 PHE HE2 H 7.08 . 3 - 908 99 PHE HZ H 6.67 . 1 - 909 99 PHE CA C 62.67 . 1 - 910 99 PHE CB C 39.17 . 1 - 911 99 PHE CD1 C 130.17 . 1 - 912 99 PHE CE1 C 129.97 . 1 - 913 99 PHE CZ C 128.17 . 1 - 914 99 PHE N N 119.00 . 1 - 915 100 LYS H H 8.50 . 1 - 916 100 LYS HA H 3.98 . 1 - 917 100 LYS HB2 H 1.97 . 2 - 918 100 LYS HB3 H 2.02 . 2 - 919 100 LYS HD2 H 1.71 . 2 - 920 100 LYS HD3 H 1.74 . 2 - 921 100 LYS HE2 H 3.00 . 2 - 922 100 LYS HE3 H 3.00 . 2 - 923 100 LYS HG2 H 1.46 . 2 - 924 100 LYS HG3 H 1.52 . 2 - 925 100 LYS CA C 59.27 . 1 - 926 100 LYS CB C 31.87 . 1 - 927 100 LYS CD C 28.97 . 1 - 928 100 LYS CE C 41.97 . 1 - 929 100 LYS CG C 24.77 . 1 - 930 100 LYS N N 121.60 . 1 - 931 101 ASP H H 8.15 . 1 - 932 101 ASP HA H 4.29 . 1 - 933 101 ASP HB2 H 2.61 . 2 - 934 101 ASP HB3 H 2.87 . 2 - 935 101 ASP CA C 57.27 . 1 - 936 101 ASP CB C 39.87 . 1 - 937 101 ASP N N 119.70 . 1 - 938 102 ILE H H 8.22 . 1 - 939 102 ILE HA H 3.69 . 1 - 940 102 ILE HB H 1.55 . 1 - 941 102 ILE HD1 H 0.57 . 1 - 942 102 ILE HG12 H 1.06 . 2 - 943 102 ILE HG13 H 1.37 . 2 - 944 102 ILE HG2 H 0.66 . 1 - 945 102 ILE CA C 64.97 . 1 - 946 102 ILE CB C 37.67 . 1 - 947 102 ILE CD1 C 13.27 . 1 - 948 102 ILE CG1 C 27.37 . 1 - 949 102 ILE CG2 C 17.57 . 1 - 950 102 ILE N N 118.70 . 1 - 951 103 THR H H 7.93 . 1 - 952 103 THR HA H 3.48 . 1 - 953 103 THR HB H 4.09 . 1 - 954 103 THR HG1 H 3.26 . 1 - 955 103 THR HG2 H 1.00 . 1 - 956 103 THR CA C 67.27 . 1 - 957 103 THR CB C 67.67 . 1 - 958 103 THR CG2 C 21.07 . 1 - 959 103 THR N N 117.80 . 1 - 960 104 GLU H H 8.47 . 1 - 961 104 GLU HA H 3.92 . 1 - 962 104 GLU HB2 H 1.98 . 2 - 963 104 GLU HB3 H 2.08 . 2 - 964 104 GLU HG2 H 2.20 . 2 - 965 104 GLU HG3 H 2.46 . 2 - 966 104 GLU CA C 59.47 . 1 - 967 104 GLU CB C 29.17 . 1 - 968 104 GLU CG C 36.67 . 1 - 969 104 GLU N N 118.80 . 1 - 970 105 SER H H 7.84 . 1 - 971 105 SER HA H 4.29 . 1 - 972 105 SER HB2 H 3.96 . 2 - 973 105 SER HB3 H 3.96 . 2 - 974 105 SER CA C 60.87 . 1 - 975 105 SER CB C 62.67 . 1 - 976 105 SER N N 114.10 . 1 - 977 106 VAL H H 8.29 . 1 - 978 106 VAL HA H 3.69 . 1 - 979 106 VAL HB H 2.15 . 1 - 980 106 VAL HG1 H 0.85 . 2 - 981 106 VAL HG2 H 1.06 . 2 - 982 106 VAL CA C 66.27 . 1 - 983 106 VAL CB C 31.87 . 1 - 984 106 VAL CG1 C 21.97 . 1 - 985 106 VAL CG2 C 24.47 . 1 - 986 106 VAL N N 122.00 . 1 - 987 107 LEU H H 8.56 . 1 - 988 107 LEU HA H 3.90 . 1 - 989 107 LEU HB2 H 1.98 . 2 - 990 107 LEU HB3 H 1.44 . 2 - 991 107 LEU HD1 H 0.87 . 2 - 992 107 LEU HD2 H 0.98 . 2 - 993 107 LEU HG H 1.72 . 1 - 994 107 LEU CA C 58.27 . 1 - 995 107 LEU CB C 41.17 . 1 - 996 107 LEU CD1 C 24.27 . 1 - 997 107 LEU CD2 C 25.67 . 1 - 998 107 LEU CG C 27.37 . 1 - 999 107 LEU N N 117.40 . 1 - 1000 108 TYR H H 8.45 . 1 - 1001 108 TYR HA H 4.17 . 1 - 1002 108 TYR HB2 H 3.28 . 2 - 1003 108 TYR HB3 H 3.17 . 2 - 1004 108 TYR HD1 H 7.13 . 3 - 1005 108 TYR HD2 H 7.13 . 3 - 1006 108 TYR HE1 H 6.81 . 3 - 1007 108 TYR HE2 H 6.81 . 3 - 1008 108 TYR CA C 61.77 . 1 - 1009 108 TYR CB C 37.87 . 1 - 1010 108 TYR CD1 C 132.67 . 1 - 1011 108 TYR CE1 C 117.37 . 1 - 1012 108 TYR N N 118.90 . 1 - 1013 109 THR H H 7.80 . 1 - 1014 109 THR HA H 3.86 . 1 - 1015 109 THR HB H 4.18 . 1 - 1016 109 THR HG2 H 1.23 . 1 - 1017 109 THR CA C 66.77 . 1 - 1018 109 THR CB C 67.77 . 1 - 1019 109 THR CG2 C 22.97 . 1 - 1020 109 THR N N 116.40 . 1 - 1021 110 LEU H H 8.51 . 1 - 1022 110 LEU HA H 3.90 . 1 - 1023 110 LEU HB2 H 0.98 . 2 - 1024 110 LEU HB3 H 1.61 . 2 - 1025 110 LEU HD1 H 0.37 . 2 - 1026 110 LEU HD2 H 0.02 . 2 - 1027 110 LEU HG H 1.63 . 1 - 1028 110 LEU CA C 58.47 . 1 - 1029 110 LEU CB C 41.27 . 1 - 1030 110 LEU CD1 C 22.37 . 1 - 1031 110 LEU CD2 C 26.57 . 1 - 1032 110 LEU CG C 26.47 . 1 - 1033 110 LEU N N 120.90 . 1 - 1034 111 HIS H H 8.44 . 1 - 1035 111 HIS HA H 4.00 . 1 - 1036 111 HIS HB2 H 2.98 . 2 - 1037 111 HIS HB3 H 3.00 . 2 - 1038 111 HIS HD2 H 6.95 . 1 - 1039 111 HIS CA C 60.87 . 1 - 1040 111 HIS CB C 29.67 . 1 - 1041 111 HIS CD2 C 119.67 . 1 - 1042 111 HIS N N 116.20 . 1 - 1043 112 ALA H H 7.92 . 1 - 1044 112 ALA HA H 4.13 . 1 - 1045 112 ALA HB H 1.40 . 1 - 1046 112 ALA CA C 54.97 . 1 - 1047 112 ALA CB C 17.57 . 1 - 1048 112 ALA N N 122.80 . 1 - 1049 113 VAL H H 8.30 . 1 - 1050 113 VAL HA H 3.54 . 1 - 1051 113 VAL HB H 2.52 . 1 - 1052 113 VAL HG1 H 0.98 . 2 - 1053 113 VAL HG2 H 1.20 . 2 - 1054 113 VAL CA C 67.17 . 1 - 1055 113 VAL CB C 30.97 . 1 - 1056 113 VAL CG1 C 20.67 . 1 - 1057 113 VAL CG2 C 24.67 . 1 - 1058 113 VAL N N 118.90 . 1 - 1059 114 LYS H H 8.22 . 1 - 1060 114 LYS HA H 3.81 . 1 - 1061 114 LYS HB2 H 1.80 . 2 - 1062 114 LYS HB3 H 2.05 . 2 - 1063 114 LYS HD2 H 1.49 . 2 - 1064 114 LYS HD3 H 1.49 . 2 - 1065 114 LYS HE2 H 2.88 . 2 - 1066 114 LYS HE3 H 2.88 . 2 - 1067 114 LYS HG2 H 1.33 . 2 - 1068 114 LYS HG3 H 1.50 . 2 - 1069 114 LYS CA C 60.77 . 1 - 1070 114 LYS CB C 31.47 . 1 - 1071 114 LYS CD C 29.47 . 1 - 1072 114 LYS CE C 41.27 . 1 - 1073 114 LYS CG C 25.17 . 1 - 1074 114 LYS N N 120.50 . 1 - 1075 115 ASP H H 8.18 . 1 - 1076 115 ASP HA H 4.30 . 1 - 1077 115 ASP HB2 H 2.14 . 2 - 1078 115 ASP HB3 H 2.63 . 2 - 1079 115 ASP CA C 56.77 . 1 - 1080 115 ASP CB C 39.57 . 1 - 1081 115 ASP N N 118.70 . 1 - 1082 116 GLU H H 7.99 . 1 - 1083 116 GLU HA H 4.06 . 1 - 1084 116 GLU HB2 H 2.12 . 2 - 1085 116 GLU HB3 H 2.17 . 2 - 1086 116 GLU HG2 H 2.25 . 2 - 1087 116 GLU HG3 H 2.35 . 2 - 1090 116 GLU CG C 35.77 . 1 - 1092 117 ILE H H 8.37 . 1 - 1093 117 ILE HA H 3.61 . 1 - 1094 117 ILE HB H 1.94 . 1 - 1095 117 ILE HD1 H 0.74 . 1 - 1096 117 ILE HG12 H 0.96 . 2 - 1097 117 ILE HG13 H 1.93 . 2 - 1098 117 ILE HG2 H 0.95 . 1 - 1101 117 ILE CD1 C 14.37 . 1 - 1102 117 ILE CG1 C 29.27 . 1 - 1103 117 ILE CG2 C 17.57 . 1 - 1105 118 ALA H H 7.72 . 1 - 1106 118 ALA HA H 4.25 . 1 - 1107 118 ALA HB H 1.50 . 1 - 1108 118 ALA CA C 52.87 . 1 - 1109 118 ALA CB C 18.67 . 1 - 1111 119 ARG H H 7.45 . 1 - 1112 119 ARG HA H 4.11 . 1 - 1113 119 ARG HB2 H 2.03 . 2 - 1114 119 ARG HB3 H 1.88 . 2 - 1115 119 ARG HD2 H 3.26 . 2 - 1116 119 ARG HD3 H 3.26 . 2 - 1117 119 ARG HG2 H 1.73 . 2 - 1118 119 ARG HG3 H 1.82 . 2 - 1119 119 ARG CA C 57.57 . 1 - 1120 119 ARG CB C 30.97 . 1 - 1121 119 ARG CD C 43.67 . 1 - 1122 119 ARG CG C 27.27 . 1 - 1124 120 GLU H H 8.89 . 1 - 1125 120 GLU HA H 4.28 . 1 - 1126 120 GLU HB2 H 1.97 . 2 - 1127 120 GLU HB3 H 2.11 . 2 - 1128 120 GLU HG2 H 2.28 . 2 - 1129 120 GLU HG3 H 2.31 . 2 - 1130 120 GLU CA C 57.57 . 1 - 1131 120 GLU CB C 30.07 . 1 - 1132 120 GLU CG C 35.97 . 1 - 1134 123 ARG HA H 4.28 . 1 - 1135 123 ARG HB2 H 1.76 . 2 - 1136 123 ARG HB3 H 1.85 . 2 - 1137 123 ARG HD2 H 3.16 . 2 - 1138 123 ARG HD3 H 3.16 . 2 - 1139 123 ARG HG2 H 1.58 . 2 - 1140 123 ARG HG3 H 1.58 . 2 - 1143 123 ARG CD C 43.07 . 1 - 1144 123 ARG CG C 26.97 . 1 - 1145 124 LEU HA H 4.34 . 1 - 1146 124 LEU HB2 H 1.59 . 2 - 1147 124 LEU HB3 H 1.59 . 2 - 1148 124 LEU HD1 H 0.91 . 2 - 1149 124 LEU HD2 H 0.86 . 2 - 1150 124 LEU HG H 1.60 . 1 - 1153 124 LEU CD1 C 23.87 . 1 - 1154 124 LEU CD2 C 24.77 . 1 - 1155 124 LEU CG C 26.97 . 1 - 1156 125 GLU HA H 4.18 . 1 - 1157 125 GLU HB2 H 1.83 . 2 - 1158 125 GLU HB3 H 1.90 . 2 - 1159 125 GLU HG2 H 2.11 . 2 - 1160 125 GLU HG3 H 2.18 . 2 - 1163 125 GLU CG C 35.87 . 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr16142.str.corr b/train_model/shifts/bmr16142.str.corr deleted file mode 100644 index c7adb41..0000000 --- a/train_model/shifts/bmr16142.str.corr +++ /dev/null @@ -1,1589 +0,0 @@ -data_16142 - -#Corrected using PDB structure: 1QG7A -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 30 N HA 4.96 5.68 -# 51 I HA 4.45 5.20 -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 34 C CB 44.68 36.24 -# -#After reference correction, the following residues still -#have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 67 N C 173.78 180.26 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#0.01 -0.06 -0.10 -0.26 -0.01 0.09 -# -#bmr16142.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr16142.str file): -#HA CA CB CO N HN -#N/A -0.08 -0.08 -0.26 -0.01 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.04 +/-0.20 +/-0.20 +/-0.14 +/-0.36 +/-0.07 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.808 0.937 0.985 0.785 0.795 0.766 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.157 0.787 0.765 0.519 1.373 0.277 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Structure of SDF-1/CXCL12 -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Volkman B. F. . - 2 Veldkamp C. T. . - 3 Peterson F. C. . - - stop_ - - _BMRB_accession_number 16142 - _BMRB_flat_file_name bmr16142.str - _Entry_type new - _Submission_date 2009-01-28 - _Accession_date 2009-01-28 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details . - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 528 - '13C chemical shifts' 319 - '15N chemical shifts' 76 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2009-06-25 original author . - - stop_ - - loop_ - _Related_BMRB_accession_number - _Relationship - - 16143 'Structure of SDF-1/CXCL12' - 16145 'Structure of SDF-1/CXCL12' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_citations - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title 'Monomeric structure of the cardioprotective chemokine SDF-1/CXCL12' - _Citation_status published - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID 19551879 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Veldkamp C. T. . - 2 Ziarek J. J. . - 3 Su J. . . - 4 Basnet H. . . - 5 Lennertz R. . . - 6 Weiner J. J. . - 7 Peterson F. C. . - 8 Baker J. E. . - 9 Volkman B. F. . - - stop_ - - _Journal_abbreviation 'Protein Sci.' - _Journal_volume 18 - _Journal_issue 7 - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first 1359 - _Page_last 1369 - _Year 2009 - _Details . - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name CXCL12/SDF1-alpha - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - CXCL12/SDF1-alpha $CXCL12/SDF1-alpha - - stop_ - - _System_molecular_weight . - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state . - _Database_query_date . - _Details . - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_CXCL12/SDF1-alpha - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common CXCL12/SDF1-alpha - _Molecular_mass 8166.771 - _Mol_thiol_state 'all disulfide bound' - _Details . - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 70 - _Mol_residue_sequence -; -GMKPVSLSYRCPCRFFESHV -ARANVKHLKILNTPNCALQI -VARLKNNNRQVCIDPKLKWI -QEYLEKALNK -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 GLY 2 MET 3 LYS 4 PRO 5 VAL - 6 SER 7 LEU 8 SER 9 TYR 10 ARG - 11 CYS 12 PRO 13 CYS 14 ARG 15 PHE - 16 PHE 17 GLU 18 SER 19 HIS 20 VAL - 21 ALA 22 ARG 23 ALA 24 ASN 25 VAL - 26 LYS 27 HIS 28 LEU 29 LYS 30 ILE - 31 LEU 32 ASN 33 THR 34 PRO 35 ASN - 36 CYS 37 ALA 38 LEU 39 GLN 40 ILE - 41 VAL 42 ALA 43 ARG 44 LEU 45 LYS - 46 ASN 47 ASN 48 ASN 49 ARG 50 GLN - 51 VAL 52 CYS 53 ILE 54 ASP 55 PRO - 56 LYS 57 LEU 58 LYS 59 TRP 60 ILE - 61 GLN 62 GLU 63 TYR 64 LEU 65 GLU - 66 LYS 67 ALA 68 LEU 69 ASN 70 LYS - - stop_ - - _Sequence_homology_query_date 2009-09-02 - _Sequence_homology_query_revised_last_date 2009-07-18 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - BMRB 16143 CXCL12/SDF1-alpha 100.00 70 100.00 100.00 2.14e-33 - BMRB 16145 CXCL12/SDF1-alpha 100.00 70 98.57 98.57 1.33e-32 - PDB 1A15 Sdf-1alpha 95.71 67 98.51 98.51 1.28e-30 - PDB 1QG7 "Stroma Cell-Derived Factor-1alpha (Sdf-1alpha)" 95.71 67 100.00 100.00 2.64e-31 - PDB 1SDF "Solution Structure Of Stromal Cell-Derived Factor-1 (Sdf-1), Nmr, Minimized Average Structure" 95.71 67 100.00 100.00 2.64e-31 - PDB 2J7Z "Crystal Structure Of Recombinant Human Stromal Cell-Derived Factor-1alpha" 97.14 68 100.00 100.00 9.87e-32 - PDB 2NWG "Structure Of Cxcl12:heparin Disaccharide Complex" 97.14 68 98.53 100.00 6.78e-32 - PDB 2SDF "Solution Nmr Structure Of Stromal Cell-Derived Factor-1 (Sdf-1), 30 Structures" 95.71 67 100.00 100.00 2.64e-31 - DBJ BAA04648 "pre-B cell growth stimulating factor [Mus musculus]" 97.14 89 98.53 100.00 3.28e-32 - DBJ BAA07862 "thymic lymphoma cell stimulating factor alpha precursor [Mus musculus]" 97.14 89 98.53 100.00 3.28e-32 - DBJ BAA07863 "tymic lymphoma cell stimulating factor beta precursor [Mus musculus]" 97.14 93 98.53 100.00 2.64e-32 - DBJ BAA28601 "stromal cell-derived factor-1 a [Felis catus]" 97.14 89 100.00 100.00 2.29e-32 - DBJ BAA28602 "stromal cell-derived factor-1 b [Felis catus]" 97.14 93 100.00 100.00 2.06e-32 - EMBL CAC10202 "chemokine (C-X-C motif) ligand 12 (stromal cell-derived factor 1) [Homo sapiens]" 97.14 92 100.00 100.00 2.13e-32 - EMBL CAC10203 "chemokine (C-X-C motif) ligand 12 (stromal cell-derived factor 1) [Homo sapiens]" 97.14 89 100.00 100.00 2.49e-32 - EMBL CAG29279 "CXCL12 [Homo sapiens]" 97.14 89 100.00 100.00 2.49e-32 - EMBL CAH91884 "hypothetical protein [Pongo abelii]" 97.14 93 98.53 100.00 5.32e-32 - EMBL CAJ18596 "Cxcl12 [Mus musculus]" 97.14 93 98.53 100.00 2.64e-32 - GenBank AAA40100 cytokine 97.14 89 98.53 100.00 3.28e-32 - GenBank AAA40101 cytokine 97.14 93 98.53 100.00 2.64e-32 - GenBank AAA97434 "cytokine SDF-1-beta" 97.14 93 100.00 100.00 2.29e-32 - GenBank AAB32650 "interleukin-8 homolog [Mus sp.]" 97.14 89 98.53 100.00 3.28e-32 - GenBank AAB39332 "pre-B cell stimulating factor homologue" 97.14 93 100.00 100.00 2.29e-32 - PIR I53416 "interleukin-8 homolog - mouse" 97.14 89 98.53 100.00 3.28e-32 - REF NP_000600 "chemokine (C-X-C motif) ligand 12 (stromal cell-derived factor 1) isoform beta [Homo sapiens]" 97.14 93 100.00 100.00 2.29e-32 - REF NP_001009847 "chemokine (C-X-C motif) ligand 12 [Felis catus]" 97.14 93 100.00 100.00 2.06e-32 - REF NP_001012495 "stromal cell derived factor 1 isoform gamma precursor [Mus musculus]" 97.14 119 98.53 100.00 9.47e-33 - REF NP_001028106 "chemokine (C-X-C motif) ligand 12 (stromal cell-derived factor 1) [Macaca mulatta]" 97.14 89 100.00 100.00 2.29e-32 - REF NP_001029058 "chemokine (C-X-C motif) ligand 12 (stromal cell-derived factor 1) isoform gamma [Homo sapiens]" 97.14 119 100.00 100.00 8.64e-33 - SWISS-PROT O62657 "RecName: Full=Stromal cell-derived factor 1; Short=SDF-1; AltName: Full=C-X-C motif chemokine 12; Flags: Precursor" 97.14 93 100.00 100.00 2.06e-32 - SWISS-PROT P40224 "RecName: Full=Stromal cell-derived factor 1; Short=SDF-1; AltName: Full=C-X-C motif chemokine 12; AltName: Full=Pre-B cell growth-stimulating factor; Short=PBSF; AltName: Full=12-O-tetradecanoylphorbol 13-acetate repressed protein 1; Short=TPAR1; AltName: Full=Thymic lymphoma cell-stimulating factor; Short=TLSF; Flags: Precursor" 97.14 93 98.53 100.00 2.64e-32 - SWISS-PROT P48061 "RecName: Full=Stromal cell-derived factor 1; Short=SDF-1; Short=hSDF-1; AltName: Full=C-X-C motif chemokine 12; AltName: Full=Pre-B cell growth-stimulating factor; Short=PBSF; Short=hIRH; Contains: RecName: Full=SDF-1-beta(3-72); Contains: RecName: Full=SDF-1-alpha(3-67); Flags: Precursor" 97.14 93 100.00 100.00 2.29e-32 - - stop_ - -save_ - - - ######################################## - # Molecular bond linkage definitions # - ######################################## - -save_crosslink_bonds - _Saveframe_category crosslink_bonds - - - loop_ - _Bond_order - _Bond_type - _Atom_one_mol_system_component_name - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_atom_name - _Atom_two_mol_system_component_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_atom_name - - single disulfide CXCL12/SDF1-alpha 11 CYS SG CXCL12/SDF1-alpha 36 CYS SG - single disulfide CXCL12/SDF1-alpha 13 CYS SG CXCL12/SDF1-alpha 52 CYS SG - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $CXCL12/SDF1-alpha Human 9606 Eukaryota Metazoa Homo sapiens - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $CXCL12/SDF1-alpha 'recombinant technology' . Escherichia coli . PQE30 - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details '1.56 mM CXCL12 U-15N/13C pH 5.5 50mM sodium phosphate 20 mM MES' - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $CXCL12/SDF1-alpha 1.56 mM '[U-100% 13C; U-100% 15N]' - H2O 90 % 'natural abundance' - D2O 10 % 'natural abundance' - 'sodium phosphate' 50 mM 'natural abundance' - MES 20 mM 'natural abundance' - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_Xplor-NIH - _Saveframe_category software - - _Name Xplor-NIH - _Version 2.9.3 - - loop_ - _Vendor - _Address - _Electronic_address - - SCHWIETERS,C.D.,KUSZEWSKI,J.J.,TJANDRA,N.,CLORE,G.M. . . - - stop_ - - loop_ - _Task - - refinement - - stop_ - - _Details . - -save_ - - -save_XWINNMR - _Saveframe_category software - - _Name XWINNMR - _Version 3.5 - - loop_ - _Vendor - _Address - _Electronic_address - - Bruker . . - - stop_ - - loop_ - _Task - - collection - - stop_ - - _Details . - -save_ - - -save_nmrPipe - _Saveframe_category software - - _Name nmrPipe - _Version 2004 - - loop_ - _Vendor - _Address - _Electronic_address - - 'Delagio,F. et al.' . . - - stop_ - - loop_ - _Task - - processing - - stop_ - - _Details . - -save_ - - -save_XEASY - _Saveframe_category software - - _Name XEASY - _Version 1.3 - - loop_ - _Vendor - _Address - _Electronic_address - - 'Eccles, C., Guntert, P., Billeter, M., Wuthrich, K.' . . - - stop_ - - loop_ - _Task - - 'data analysis' - - stop_ - - _Details . - -save_ - - -save_GARANT - _Saveframe_category software - - _Name GARANT - _Version 2.1 - - loop_ - _Vendor - _Address - _Electronic_address - - 'C. Bartels' . . - - stop_ - - loop_ - _Task - - 'data analysis' - - stop_ - - _Details . - -save_ - - -save_Cyana - _Saveframe_category software - - _Name Cyana - _Version 2.1 - - loop_ - _Vendor - _Address - _Electronic_address - - 'Guntert, P.' . . - - stop_ - - loop_ - _Task - - 'structural calculation' - - stop_ - - _Details . - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 600 - _Details . - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_3D_15N-separated_NOESY_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name 3D_15N-separated_NOESY - _Sample_label $sample_1 - -save_ - - -save_3D_13C-separated_NOESY_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name 3D_13C-separated_NOESY - _Sample_label $sample_1 - -save_ - - -save_3D_13C-separated_NOESY_(AROMATIC)_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D_13C-separated_NOESY (AROMATIC)' - _Sample_label $sample_1 - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - 'ionic strength' 50 . mM - pH 5.5 . pH - pressure 1 . atm - temperature 298 . K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 - DSS C 13 'methyl protons' ppm 0.00 n/a indirect . . . 0.251449530 - DSS N 15 'methyl protons' ppm 0.00 n/a indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# The values other than 1 are used for those atoms with different # -# chemical shifts that cannot be assigned to stereospecific atoms # -# or to specific residues or chains. # -# # -# Index Value Definition # -# # -# 1 Unique (including isolated methyl protons, # -# geminal atoms, and geminal methyl # -# groups with identical chemical shifts) # -# (e.g. ILE HD11, HD12, HD13 protons) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups (e.g. ASP HB2 and HB3 # -# protons, LEU CD1 and CD2 carbons, or # -# LEU HD11, HD12, HD13 and HD21, HD22, # -# HD23 methyl protons) # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. TYR HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. LYS HG and # -# HD protons or TRP HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # -# 6 Intermolecular ambiguities (e.g. ASP 31 CA # -# in monomer 1 and ASP 31 CA in monomer 2 # -# of an asymmetrical homodimer, duplex # -# DNA assignments, or other assignments # -# that may apply to atoms in one or more # -# molecule in the molecular assembly) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name CXCL12/SDF1-alpha - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 LYS H H 8.39 0.020 1 - 2 1 LYS HA H 4.62 0.020 1 - 3 1 LYS HB2 H 1.76 0.020 2 - 4 1 LYS HB3 H 1.63 0.001 2 - 5 1 LYS HD2 H 1.62 0.009 2 - 6 1 LYS HD3 H 1.62 0.009 2 - 7 1 LYS HE2 H 2.94 0.004 2 - 8 1 LYS HE3 H 2.94 0.004 2 - 9 1 LYS HG2 H 1.43 0.020 2 - 10 1 LYS HG3 H 1.43 0.020 2 - 11 1 LYS C C 174.29 0.200 1 - 12 1 LYS CA C 54.22 0.110 1 - 13 1 LYS CB C 32.52 0.051 1 - 14 1 LYS CD C 28.79 0.074 1 - 15 1 LYS CE C 41.92 0.200 1 - 16 1 LYS CG C 24.78 0.200 1 - 17 1 LYS N N 124.62 0.200 1 - 18 2 PRO HA H 4.41 0.020 1 - 19 2 PRO HB2 H 2.25 0.009 2 - 20 2 PRO HB3 H 1.84 0.001 2 - 21 2 PRO HD2 H 3.81 0.020 2 - 22 2 PRO HD3 H 3.60 0.020 2 - 23 2 PRO HG2 H 1.99 0.020 2 - 24 2 PRO HG3 H 1.99 0.020 2 - 25 2 PRO C C 176.74 0.200 1 - 26 2 PRO CA C 63.42 0.200 1 - 27 2 PRO CB C 32.08 0.200 1 - 28 2 PRO CD C 50.83 0.030 1 - 29 2 PRO CG C 27.51 0.034 1 - 30 3 VAL H H 8.22 0.020 1 - 31 3 VAL HA H 4.05 0.020 1 - 32 3 VAL HB H 2.02 0.020 1 - 33 3 VAL HG1 H 0.91 0.020 2 - 34 3 VAL HG2 H 0.91 0.020 2 - 35 3 VAL C C 176.12 0.012 1 - 36 3 VAL CA C 62.42 0.200 1 - 37 3 VAL CB C 32.73 0.200 1 - 38 3 VAL CG1 C 21.07 0.200 1 - 39 3 VAL N N 121.00 0.200 1 - 40 4 SER H H 8.27 0.020 1 - 41 4 SER HA H 4.41 0.004 1 - 42 4 SER HB2 H 3.78 0.020 2 - 43 4 SER HB3 H 3.78 0.020 2 - 44 4 SER C C 174.32 0.002 1 - 45 4 SER CA C 58.07 0.200 1 - 46 4 SER CB C 63.79 0.200 1 - 47 4 SER N N 119.57 0.200 1 - 48 5 LEU H H 8.27 0.020 1 - 49 5 LEU HA H 4.32 0.020 1 - 50 5 LEU HB2 H 1.55 0.020 2 - 51 5 LEU HB3 H 1.47 0.020 2 - 52 5 LEU HD1 H 0.83 0.020 2 - 53 5 LEU HD2 H 0.83 0.020 2 - 54 5 LEU HG H 1.58 0.020 1 - 55 5 LEU C C 177.08 0.005 1 - 56 5 LEU CA C 55.31 0.200 1 - 57 5 LEU CB C 42.57 0.200 1 - 58 5 LEU CD1 C 25.25 0.053 1 - 59 5 LEU CG C 27.45 0.059 1 - 60 5 LEU N N 125.03 0.200 1 - 61 6 SER H H 8.13 0.020 1 - 62 6 SER HA H 4.34 0.020 1 - 63 6 SER HB2 H 3.74 0.006 2 - 64 6 SER HB3 H 3.74 0.006 2 - 65 6 SER C C 173.93 0.001 1 - 66 6 SER CA C 58.35 0.200 1 - 67 6 SER CB C 63.79 0.200 1 - 68 6 SER N N 116.15 0.200 1 - 69 7 TYR H H 7.97 0.020 1 - 70 7 TYR HA H 4.51 0.020 1 - 71 7 TYR HB2 H 3.01 0.020 2 - 72 7 TYR HB3 H 2.87 0.003 2 - 73 7 TYR HD1 H 7.05 0.020 1 - 74 7 TYR HD2 H 7.05 0.020 1 - 75 7 TYR HE1 H 6.76 0.020 1 - 76 7 TYR HE2 H 6.76 0.020 1 - 77 7 TYR C C 175.26 0.001 1 - 78 7 TYR CA C 57.93 0.200 1 - 79 7 TYR CB C 38.88 0.200 1 - 80 7 TYR CD1 C 133.22 0.200 1 - 81 7 TYR CE1 C 118.26 0.004 1 - 82 7 TYR N N 122.21 0.200 1 - 83 8 ARG H H 8.11 0.020 1 - 84 8 ARG HA H 4.25 0.020 1 - 85 8 ARG HB2 H 1.75 0.020 2 - 86 8 ARG HB3 H 1.65 0.020 2 - 87 8 ARG HD2 H 3.11 0.020 2 - 88 8 ARG HD3 H 3.11 0.020 2 - 89 8 ARG HG2 H 1.49 0.004 2 - 90 8 ARG HG3 H 1.49 0.004 2 - 91 8 ARG C C 175.66 0.001 1 - 92 8 ARG CA C 56.03 0.200 1 - 93 8 ARG CB C 30.80 0.200 1 - 94 8 ARG CD C 43.73 0.005 1 - 95 8 ARG CG C 27.04 0.056 1 - 96 8 ARG N N 122.18 0.200 1 - 97 9 CYS H H 8.10 0.012 1 - 98 9 CYS HA H 4.91 0.020 1 - 99 9 CYS HB2 H 2.68 0.020 2 - 100 9 CYS HB3 H 3.20 0.020 2 - 101 9 CYS C C 173.36 0.200 1 - 102 9 CYS CA C 53.05 0.200 1 - 103 9 CYS CB C 40.14 0.049 1 - 104 9 CYS N N 121.27 0.200 1 - 105 10 PRO HA H 4.27 0.020 1 - 106 10 PRO HB2 H 2.26 0.020 2 - 107 10 PRO HB3 H 1.83 0.020 2 - 108 10 PRO HD2 H 3.82 0.020 2 - 109 10 PRO HD3 H 3.82 0.020 2 - 110 10 PRO HG2 H 2.00 0.020 2 - 111 10 PRO HG3 H 2.00 0.020 2 - 112 10 PRO C C 177.45 0.200 1 - 113 10 PRO CA C 64.78 0.200 1 - 114 10 PRO CB C 32.43 0.052 1 - 115 10 PRO CD C 51.20 0.048 1 - 116 10 PRO CG C 27.60 0.065 1 - 117 11 CYS H H 8.24 0.020 1 - 118 11 CYS HA H 4.82 0.004 1 - 119 11 CYS HB2 H 2.93 0.020 2 - 120 11 CYS HB3 H 2.74 0.004 2 - 121 11 CYS C C 173.95 0.200 1 - 122 11 CYS CA C 53.35 0.072 1 - 123 11 CYS CB C 39.52 0.001 1 - 124 11 CYS N N 114.15 0.200 1 - 125 12 ARG HA H 3.98 0.020 1 - 126 12 ARG HB2 H 1.52 0.004 2 - 127 12 ARG HB3 H 1.47 0.001 2 - 128 12 ARG HD2 H 2.95 0.020 2 - 129 12 ARG HD3 H 2.95 0.020 2 - 130 12 ARG HG2 H 1.27 0.020 2 - 131 12 ARG HG3 H 1.18 0.020 2 - 132 12 ARG C C 174.95 0.200 1 - 133 12 ARG CA C 57.21 0.200 1 - 134 12 ARG CB C 31.02 0.001 1 - 135 12 ARG CD C 43.27 0.200 1 - 136 12 ARG CG C 26.82 0.044 1 - 137 13 PHE H H 7.52 0.020 1 - 138 13 PHE HA H 4.48 0.002 1 - 139 13 PHE HB2 H 3.06 0.020 2 - 140 13 PHE HB3 H 2.78 0.020 2 - 141 13 PHE HD1 H 7.15 0.020 1 - 142 13 PHE HD2 H 7.15 0.020 1 - 143 13 PHE HE1 H 7.29 0.002 1 - 144 13 PHE HE2 H 7.29 0.002 1 - 145 13 PHE HZ H 7.26 0.002 1 - 146 13 PHE C C 173.97 0.010 1 - 147 13 PHE CA C 55.89 0.200 1 - 148 13 PHE CB C 40.97 0.050 1 - 149 13 PHE CD1 C 132.20 0.200 1 - 150 13 PHE CE1 C 132.68 0.200 1 - 151 13 PHE CZ C 129.69 0.200 1 - 152 13 PHE N N 116.17 0.200 1 - 153 14 PHE H H 8.30 0.003 1 - 154 14 PHE HA H 4.79 0.002 1 - 155 14 PHE HB2 H 2.73 0.020 2 - 156 14 PHE HB3 H 2.78 0.020 2 - 157 14 PHE HD1 H 6.97 0.020 1 - 158 14 PHE HD2 H 6.97 0.020 1 - 159 14 PHE HE1 H 7.26 0.020 1 - 160 14 PHE HE2 H 7.26 0.020 1 - 161 14 PHE HZ H 7.20 0.002 1 - 162 14 PHE C C 174.99 0.001 1 - 163 14 PHE CA C 55.48 0.200 1 - 164 14 PHE CB C 41.14 0.200 1 - 165 14 PHE CD1 C 131.81 0.200 1 - 166 14 PHE CE1 C 131.45 0.200 1 - 167 14 PHE CZ C 130.07 0.200 1 - 168 14 PHE N N 119.65 0.200 1 - 169 15 GLU H H 8.90 0.020 1 - 170 15 GLU HA H 4.52 0.020 1 - 171 15 GLU HB2 H 2.07 0.004 2 - 172 15 GLU HB3 H 1.95 0.020 2 - 173 15 GLU HG2 H 2.36 0.020 2 - 174 15 GLU HG3 H 2.23 0.020 2 - 175 15 GLU C C 176.49 0.012 1 - 176 15 GLU CA C 55.93 0.200 1 - 177 15 GLU CB C 30.82 0.044 1 - 178 15 GLU CG C 36.30 0.034 1 - 179 15 GLU N N 122.92 0.200 1 - 180 16 SER H H 8.75 0.020 1 - 181 16 SER HA H 4.70 0.020 1 - 182 16 SER HB2 H 3.86 0.020 2 - 183 16 SER HB3 H 3.66 0.020 2 - 184 16 SER C C 174.02 0.004 1 - 185 16 SER CA C 59.72 0.200 1 - 186 16 SER CB C 63.94 0.200 1 - 187 16 SER N N 119.59 0.200 1 - 188 17 HIS H H 9.06 0.020 1 - 189 17 HIS HA H 4.87 0.020 1 - 190 17 HIS HB2 H 3.36 0.020 2 - 191 17 HIS HB3 H 3.21 0.020 2 - 192 17 HIS HD2 H 7.32 0.020 1 - 193 17 HIS HE1 H 8.53 0.020 1 - 194 17 HIS C C 174.32 0.006 1 - 195 17 HIS CA C 56.16 0.200 1 - 196 17 HIS CB C 28.19 0.200 1 - 197 17 HIS CD2 C 120.32 0.200 1 - 198 17 HIS CE1 C 136.63 0.200 1 - 199 17 HIS N N 120.84 0.200 1 - 200 18 VAL H H 7.21 0.002 1 - 201 18 VAL HA H 4.24 0.020 1 - 202 18 VAL HB H 1.95 0.020 1 - 203 18 VAL HG1 H 0.88 0.020 2 - 204 18 VAL HG2 H 0.88 0.020 2 - 205 18 VAL C C 173.88 0.007 1 - 206 18 VAL CA C 61.53 0.200 1 - 207 18 VAL CB C 34.02 0.200 1 - 208 18 VAL CG1 C 21.74 0.020 1 - 209 18 VAL N N 119.14 0.200 1 - 210 19 ALA H H 8.55 0.004 1 - 211 19 ALA HA H 4.34 0.020 1 - 212 19 ALA HB H 1.28 0.020 1 - 213 19 ALA C C 177.26 0.007 1 - 214 19 ALA CA C 50.59 0.200 1 - 215 19 ALA CB C 19.58 0.200 1 - 216 19 ALA N N 131.43 0.200 1 - 217 20 ARG H H 7.71 0.007 1 - 218 20 ARG HA H 2.58 0.004 1 - 219 20 ARG HB2 H 0.32 0.020 2 - 220 20 ARG HB3 H 0.99 0.020 2 - 221 20 ARG HD2 H 2.70 0.004 2 - 222 20 ARG HD3 H 2.70 0.004 2 - 223 20 ARG HG2 H 1.05 0.020 2 - 224 20 ARG HG3 H 0.83 0.020 2 - 225 20 ARG C C 178.27 0.007 1 - 226 20 ARG CA C 59.08 0.200 1 - 227 20 ARG CB C 29.09 0.200 1 - 228 20 ARG CD C 43.41 0.200 1 - 229 20 ARG CG C 26.26 0.200 1 - 230 20 ARG N N 124.43 0.200 1 - 231 21 ALA H H 8.13 0.005 1 - 232 21 ALA HA H 4.00 0.020 1 - 233 21 ALA HB H 1.24 0.020 1 - 234 21 ALA C C 177.49 0.006 1 - 235 21 ALA CA C 53.73 0.200 1 - 236 21 ALA CB C 18.61 0.200 1 - 237 21 ALA N N 117.35 0.200 1 - 238 22 ASN H H 7.70 0.020 1 - 239 22 ASN HA H 4.90 0.003 1 - 240 22 ASN HB2 H 3.08 0.020 2 - 241 22 ASN HB3 H 2.68 0.020 2 - 242 22 ASN HD21 H 7.72 0.020 2 - 243 22 ASN HD22 H 7.08 0.020 2 - 244 22 ASN C C 174.63 0.200 1 - 245 22 ASN CA C 52.51 0.200 1 - 246 22 ASN CB C 40.26 0.016 1 - 247 22 ASN N N 112.79 0.200 1 - 248 22 ASN ND2 N 112.09 0.005 1 - 249 23 VAL H H 7.44 0.009 1 - 250 23 VAL HA H 4.39 0.020 1 - 251 23 VAL HB H 2.05 0.020 1 - 252 23 VAL HG1 H 0.83 0.020 2 - 253 23 VAL HG2 H 0.83 0.020 2 - 254 23 VAL C C 174.34 0.007 1 - 255 23 VAL CA C 62.33 0.200 1 - 256 23 VAL CB C 33.70 0.200 1 - 257 23 VAL CG1 C 21.40 0.200 1 - 258 23 VAL N N 118.01 0.200 1 - 259 24 LYS H H 9.24 0.005 1 - 260 24 LYS HA H 4.43 0.020 1 - 261 24 LYS HB2 H 1.52 0.020 2 - 262 24 LYS HB3 H 1.49 0.020 2 - 263 24 LYS HD2 H 1.58 0.020 2 - 264 24 LYS HD3 H 1.58 0.020 2 - 265 24 LYS HE2 H 2.91 0.020 2 - 266 24 LYS HE3 H 2.80 0.020 2 - 267 24 LYS HG2 H 1.16 0.020 2 - 268 24 LYS HG3 H 1.16 0.020 2 - 269 24 LYS C C 174.99 0.001 1 - 270 24 LYS CA C 56.40 0.200 1 - 271 24 LYS CB C 34.94 0.002 1 - 272 24 LYS CD C 29.76 0.200 1 - 273 24 LYS CE C 42.41 0.089 1 - 274 24 LYS CG C 24.60 0.200 1 - 275 24 LYS N N 124.43 0.200 1 - 276 25 HIS H H 7.95 0.020 1 - 277 25 HIS HA H 4.62 0.020 1 - 278 25 HIS HB2 H 3.13 0.020 2 - 279 25 HIS HB3 H 3.14 0.020 2 - 280 25 HIS HD2 H 7.11 0.020 1 - 281 25 HIS HE1 H 8.34 0.020 1 - 282 25 HIS C C 172.90 0.200 1 - 283 25 HIS CA C 55.38 0.200 1 - 284 25 HIS CB C 31.75 0.200 1 - 285 25 HIS CD2 C 120.23 0.200 1 - 286 25 HIS CE1 C 137.15 0.200 1 - 287 25 HIS N N 115.36 0.200 1 - 288 26 LEU H H 8.31 0.020 1 - 289 26 LEU HA H 4.99 0.020 1 - 290 26 LEU HB2 H 1.37 0.020 2 - 291 26 LEU HB3 H 1.21 0.020 2 - 292 26 LEU HD1 H 0.60 0.020 2 - 293 26 LEU HD2 H 0.52 0.020 2 - 294 26 LEU HG H 1.36 0.020 1 - 295 26 LEU C C 175.26 0.200 1 - 296 26 LEU CA C 54.58 0.200 1 - 297 26 LEU CB C 45.52 0.001 1 - 298 26 LEU CD1 C 25.38 0.200 1 - 299 26 LEU CD2 C 25.57 0.200 1 - 300 26 LEU CG C 26.91 0.200 1 - 301 27 LYS H H 9.03 0.020 1 - 302 27 LYS HA H 4.57 0.020 1 - 303 27 LYS HB2 H 1.66 0.004 2 - 304 27 LYS HB3 H 1.72 0.020 2 - 305 27 LYS HD2 H 1.61 0.020 2 - 306 27 LYS HD3 H 1.61 0.020 2 - 307 27 LYS HE2 H 2.85 0.008 2 - 308 27 LYS HE3 H 2.85 0.008 2 - 309 27 LYS HG2 H 1.27 0.020 2 - 310 27 LYS HG3 H 1.27 0.020 2 - 311 27 LYS C C 173.50 0.200 1 - 312 27 LYS CA C 54.87 0.200 1 - 313 27 LYS CB C 36.28 0.200 1 - 314 27 LYS CD C 29.49 0.200 1 - 315 27 LYS CE C 42.15 0.061 1 - 316 27 LYS CG C 24.96 0.200 1 - 317 27 LYS N N 122.73 0.200 1 - 318 28 ILE H H 8.52 0.003 1 - 319 28 ILE HA H 4.62 0.020 1 - 320 28 ILE HB H 1.72 0.020 1 - 321 28 ILE HD1 H 0.76 0.020 1 - 322 28 ILE HG12 H 1.51 0.020 2 - 323 28 ILE HG13 H 1.01 0.006 2 - 324 28 ILE HG2 H 0.78 0.020 1 - 325 28 ILE C C 175.73 0.012 1 - 326 28 ILE CA C 60.04 0.200 1 - 327 28 ILE CB C 38.72 0.200 1 - 328 28 ILE CD1 C 13.73 0.200 1 - 329 28 ILE CG1 C 28.29 0.051 1 - 330 28 ILE CG2 C 18.09 0.200 1 - 331 28 ILE N N 123.51 0.200 1 - 332 29 LEU H H 8.92 0.020 1 - 333 29 LEU HA H 4.55 0.004 1 - 334 29 LEU HB2 H 1.53 0.020 2 - 335 29 LEU HB3 H 1.53 0.020 2 - 336 29 LEU HD1 H 0.77 0.004 2 - 337 29 LEU HD2 H 0.77 0.004 2 - 338 29 LEU HG H 1.49 0.020 1 - 339 29 LEU C C 175.75 0.200 1 - 340 29 LEU CA C 53.90 0.200 1 - 341 29 LEU CB C 43.41 0.200 1 - 342 29 LEU CD1 C 23.99 0.200 1 - 343 29 LEU CG C 26.91 0.200 1 - 344 29 LEU N N 128.87 0.200 1 - 345 30 ASN H H 8.72 0.020 1 - 346 30 ASN HA H 4.95 0.020 1 - 347 30 ASN HB2 H 2.73 0.006 2 - 348 30 ASN HB3 H 2.44 0.020 2 - 349 30 ASN HD21 H 7.47 0.020 2 - 350 30 ASN HD22 H 6.62 0.020 2 - 351 30 ASN C C 174.21 0.012 1 - 352 30 ASN CA C 52.33 0.200 1 - 353 30 ASN CB C 39.15 0.025 1 - 354 30 ASN N N 124.01 0.200 1 - 355 30 ASN ND2 N 111.13 0.094 1 - 356 31 THR H H 8.09 0.001 1 - 357 31 THR HA H 4.62 0.020 1 - 358 31 THR HB H 3.95 0.020 1 - 359 31 THR HG2 H 1.22 0.020 1 - 360 31 THR CA C 59.40 0.200 1 - 361 31 THR CB C 70.38 0.200 1 - 362 31 THR CG2 C 22.20 0.200 1 - 363 31 THR N N 118.95 0.200 1 - 364 32 PRO HA H 4.20 0.020 1 - 365 32 PRO HB2 H 2.23 0.003 2 - 366 32 PRO HB3 H 1.76 0.004 2 - 367 32 PRO HD2 H 3.65 0.002 2 - 368 32 PRO HD3 H 3.82 0.020 2 - 369 32 PRO HG2 H 2.00 0.020 2 - 370 32 PRO HG3 H 1.91 0.005 2 - 371 32 PRO C C 176.56 0.200 1 - 372 32 PRO CA C 64.37 0.200 1 - 373 32 PRO CB C 32.09 0.026 1 - 374 32 PRO CD C 51.27 0.096 1 - 375 32 PRO CG C 27.68 0.034 1 - 376 33 ASN H H 8.50 0.003 1 - 377 33 ASN HA H 4.34 0.020 1 - 378 33 ASN HB2 H 2.70 0.002 2 - 379 33 ASN HB3 H 2.75 0.002 2 - 380 33 ASN HD21 H 7.26 0.001 2 - 381 33 ASN HD22 H 6.87 0.020 2 - 382 33 ASN C C 174.09 0.001 1 - 383 33 ASN CA C 54.87 0.200 1 - 384 33 ASN CB C 38.04 0.200 1 - 385 33 ASN N N 113.04 0.200 1 - 386 33 ASN ND2 N 113.76 0.082 1 - 387 34 CYS H H 7.52 0.003 1 - 388 34 CYS HA H 4.87 0.020 1 - 389 34 CYS HB2 H 3.13 0.020 2 - 390 34 CYS HB3 H 2.87 0.004 2 - 391 34 CYS C C 173.62 0.007 1 - 392 34 CYS CA C 54.54 0.200 1 - 393 34 CYS CB C 44.70 0.200 1 - 394 34 CYS N N 116.29 0.200 1 - 395 35 ALA H H 8.39 0.020 1 - 396 35 ALA HA H 4.20 0.020 1 - 397 35 ALA HB H 1.39 0.020 1 - 398 35 ALA C C 176.42 0.200 1 - 399 35 ALA CA C 52.33 0.200 1 - 400 35 ALA CB C 18.89 0.200 1 - 401 35 ALA N N 124.99 0.200 1 - 402 36 LEU H H 8.00 0.020 1 - 403 36 LEU HA H 4.20 0.020 1 - 404 36 LEU HB2 H 1.43 0.020 2 - 405 36 LEU HB3 H 1.52 0.020 2 - 406 36 LEU HD1 H 0.81 0.020 2 - 407 36 LEU HD2 H 0.76 0.020 2 - 408 36 LEU HG H 1.50 0.020 1 - 409 36 LEU C C 175.94 0.004 1 - 410 36 LEU CA C 56.48 0.200 1 - 411 36 LEU CB C 42.39 0.079 1 - 412 36 LEU CD1 C 25.23 0.056 1 - 413 36 LEU CD2 C 25.29 0.200 1 - 414 36 LEU CG C 27.46 0.037 1 - 415 36 LEU N N 121.54 0.200 1 - 416 37 GLN H H 8.47 0.001 1 - 417 37 GLN HA H 4.62 0.020 1 - 418 37 GLN HB2 H 2.14 0.020 2 - 419 37 GLN HB3 H 1.98 0.020 2 - 420 37 GLN HE21 H 7.26 0.002 2 - 421 37 GLN HE22 H 6.59 0.004 2 - 422 37 GLN HG2 H 2.35 0.020 2 - 423 37 GLN HG3 H 2.42 0.020 2 - 424 37 GLN C C 173.32 0.009 1 - 425 37 GLN CA C 54.09 0.089 1 - 426 37 GLN CB C 32.40 0.200 1 - 427 37 GLN CG C 34.02 0.200 1 - 428 37 GLN N N 123.26 0.200 1 - 429 37 GLN NE2 N 110.26 0.200 1 - 430 38 ILE H H 9.43 0.002 1 - 431 38 ILE HA H 4.71 0.020 1 - 432 38 ILE HB H 1.82 0.020 1 - 433 38 ILE HD1 H 0.67 0.020 1 - 434 38 ILE HG12 H 1.40 0.020 2 - 435 38 ILE HG13 H 0.93 0.020 2 - 436 38 ILE HG2 H 0.63 0.020 1 - 437 38 ILE C C 174.29 0.016 1 - 438 38 ILE CA C 60.04 0.200 1 - 439 38 ILE CB C 38.82 0.200 1 - 440 38 ILE CD1 C 14.27 0.200 1 - 441 38 ILE CG1 C 27.51 0.041 1 - 442 38 ILE CG2 C 18.69 0.200 1 - 443 38 ILE N N 124.70 0.200 1 - 444 39 VAL H H 8.87 0.002 1 - 445 39 VAL HA H 5.05 0.020 1 - 446 39 VAL HB H 1.87 0.020 1 - 447 39 VAL HG1 H 0.84 0.020 2 - 448 39 VAL HG2 H 0.84 0.020 2 - 449 39 VAL C C 174.52 0.012 1 - 450 39 VAL CA C 60.03 0.200 1 - 451 39 VAL CB C 34.69 0.200 1 - 452 39 VAL CG1 C 20.71 0.200 1 - 453 39 VAL N N 124.25 0.200 1 - 454 40 ALA H H 9.25 0.020 1 - 455 40 ALA HA H 5.23 0.020 1 - 456 40 ALA HB H 1.27 0.020 1 - 457 40 ALA C C 175.70 0.007 1 - 458 40 ALA CA C 50.01 0.200 1 - 459 40 ALA CB C 23.98 0.200 1 - 460 40 ALA N N 126.14 0.200 1 - 461 41 ARG H H 8.39 0.020 1 - 462 41 ARG HA H 5.12 0.020 1 - 463 41 ARG HB2 H 1.63 0.020 2 - 464 41 ARG HB3 H 1.55 0.002 2 - 465 41 ARG HD2 H 3.04 0.020 2 - 466 41 ARG HD3 H 3.04 0.020 2 - 467 41 ARG HG2 H 1.52 0.020 2 - 468 41 ARG HG3 H 1.57 0.020 2 - 469 41 ARG C C 175.93 0.007 1 - 470 41 ARG CA C 53.82 0.200 1 - 471 41 ARG CB C 32.23 0.159 1 - 472 41 ARG CD C 43.06 0.200 1 - 473 41 ARG CG C 27.56 0.036 1 - 474 41 ARG N N 118.98 0.200 1 - 475 42 LEU H H 9.00 0.020 1 - 476 42 LEU HA H 4.91 0.020 1 - 477 42 LEU HB2 H 1.72 0.020 2 - 478 42 LEU HB3 H 2.17 0.020 2 - 479 42 LEU HD1 H 0.98 0.020 2 - 480 42 LEU HD2 H 0.76 0.020 2 - 481 42 LEU HG H 1.78 0.020 1 - 482 42 LEU C C 178.11 0.003 1 - 483 42 LEU CA C 54.25 0.200 1 - 484 42 LEU CB C 41.42 0.200 1 - 485 42 LEU CD1 C 25.93 0.200 1 - 486 42 LEU CD2 C 22.93 0.085 1 - 487 42 LEU CG C 27.03 0.004 1 - 488 42 LEU N N 125.76 0.200 1 - 489 43 LYS H H 8.46 0.020 1 - 490 43 LYS HA H 3.81 0.020 1 - 491 43 LYS HB2 H 1.82 0.020 2 - 492 43 LYS HB3 H 1.65 0.020 2 - 493 43 LYS HD2 H 1.67 0.006 2 - 494 43 LYS HD3 H 1.67 0.006 2 - 495 43 LYS HE2 H 2.92 0.020 2 - 496 43 LYS HE3 H 2.89 0.020 2 - 497 43 LYS HG2 H 1.24 0.020 2 - 498 43 LYS HG3 H 1.15 0.020 2 - 499 43 LYS CA C 59.26 0.200 1 - 500 43 LYS CB C 33.37 0.200 1 - 501 43 LYS CD C 29.80 0.200 1 - 502 43 LYS CE C 42.25 0.200 1 - 503 43 LYS CG C 26.86 0.051 1 - 504 43 LYS N N 120.48 0.200 1 - 505 44 ASN H H 8.66 0.020 1 - 506 44 ASN HA H 4.43 0.020 1 - 507 44 ASN HB2 H 2.90 0.004 2 - 508 44 ASN HB3 H 2.80 0.002 2 - 509 44 ASN HD21 H 7.59 0.020 2 - 510 44 ASN HD22 H 6.79 0.020 2 - 511 44 ASN C C 175.71 0.200 1 - 512 44 ASN CA C 55.38 0.200 1 - 513 44 ASN CB C 37.43 0.001 1 - 514 44 ASN N N 114.99 0.200 1 - 515 44 ASN ND2 N 112.40 0.200 1 - 516 45 ASN H H 7.53 0.020 1 - 517 45 ASN HA H 4.65 0.020 1 - 518 45 ASN HB2 H 2.72 0.006 2 - 519 45 ASN HB3 H 2.98 0.020 2 - 520 45 ASN HD21 H 7.45 0.005 2 - 521 45 ASN HD22 H 6.52 0.020 2 - 522 45 ASN C C 175.20 0.200 1 - 523 45 ASN CA C 52.69 0.200 1 - 524 45 ASN CB C 39.12 0.076 1 - 525 45 ASN N N 115.27 0.200 1 - 526 45 ASN ND2 N 109.98 0.094 1 - 527 46 ASN H H 8.03 0.020 1 - 528 46 ASN HA H 4.64 0.008 1 - 529 46 ASN HB2 H 3.09 0.020 2 - 530 46 ASN HB3 H 2.67 0.020 2 - 531 46 ASN HD21 H 7.56 0.020 2 - 532 46 ASN HD22 H 6.87 0.020 2 - 533 46 ASN C C 174.56 0.010 1 - 534 46 ASN CA C 54.41 0.200 1 - 535 46 ASN CB C 39.01 0.040 1 - 536 46 ASN N N 116.41 0.200 1 - 537 46 ASN ND2 N 113.09 0.200 1 - 538 47 ARG H H 7.94 0.020 1 - 539 47 ARG HA H 4.20 0.020 1 - 540 47 ARG HB2 H 1.67 0.001 2 - 541 47 ARG HB3 H 1.72 0.020 2 - 542 47 ARG HD2 H 3.17 0.020 2 - 543 47 ARG HD3 H 3.09 0.020 2 - 544 47 ARG HG2 H 1.57 0.001 2 - 545 47 ARG HG3 H 1.57 0.001 2 - 546 47 ARG C C 175.46 0.200 1 - 547 47 ARG CA C 57.01 0.200 1 - 548 47 ARG CB C 31.71 0.060 1 - 549 47 ARG CD C 43.74 0.003 1 - 550 47 ARG CG C 27.69 0.200 1 - 551 47 ARG N N 120.01 0.200 1 - 552 48 GLN H H 8.64 0.020 1 - 553 48 GLN HA H 5.18 0.020 1 - 554 48 GLN HB2 H 1.95 0.020 2 - 555 48 GLN HB3 H 1.84 0.020 2 - 556 48 GLN HE21 H 7.48 0.020 2 - 557 48 GLN HE22 H 6.83 0.020 2 - 558 48 GLN HG2 H 2.08 0.002 2 - 559 48 GLN HG3 H 2.18 0.020 2 - 560 48 GLN C C 175.44 0.007 1 - 561 48 GLN CA C 55.38 0.200 1 - 562 48 GLN CB C 30.87 0.043 1 - 563 48 GLN CG C 35.32 0.200 1 - 564 48 GLN N N 123.02 0.200 1 - 565 48 GLN NE2 N 111.66 0.200 1 - 566 49 VAL H H 9.01 0.020 1 - 567 49 VAL HA H 4.74 0.020 1 - 568 49 VAL HB H 2.13 0.020 1 - 569 49 VAL HG1 H 0.87 0.020 2 - 570 49 VAL HG2 H 0.76 0.020 2 - 571 49 VAL C C 174.30 0.002 1 - 572 49 VAL CA C 59.19 0.200 1 - 573 49 VAL CB C 35.77 0.200 1 - 574 49 VAL CG1 C 21.71 0.200 1 - 575 49 VAL CG2 C 18.80 0.200 1 - 576 49 VAL N N 119.71 0.200 1 - 577 50 CYS H H 8.83 0.020 1 - 578 50 CYS HA H 5.60 0.020 1 - 579 50 CYS HB2 H 3.68 0.020 2 - 580 50 CYS HB3 H 2.97 0.005 2 - 581 50 CYS C C 174.21 0.005 1 - 582 50 CYS CA C 56.30 0.200 1 - 583 50 CYS CB C 44.62 0.064 1 - 584 50 CYS N N 120.83 0.200 1 - 585 51 ILE H H 8.65 0.020 1 - 586 51 ILE HA H 4.44 0.006 1 - 587 51 ILE HB H 1.47 0.020 1 - 588 51 ILE HD1 H 0.64 0.020 1 - 589 51 ILE HG12 H 1.25 0.020 2 - 590 51 ILE HG13 H 1.03 0.020 2 - 591 51 ILE HG2 H 0.66 0.020 1 - 592 51 ILE C C 173.88 0.036 1 - 593 51 ILE CA C 59.59 0.200 1 - 594 51 ILE CB C 39.52 0.200 1 - 595 51 ILE CD1 C 13.07 0.200 1 - 596 51 ILE CG1 C 27.38 0.012 1 - 597 51 ILE CG2 C 18.21 0.200 1 - 598 51 ILE N N 122.92 0.200 1 - 599 52 ASP H H 7.72 0.020 1 - 600 52 ASP HA H 3.65 0.020 1 - 601 52 ASP HB2 H 2.20 0.020 2 - 602 52 ASP HB3 H 2.62 0.020 2 - 603 52 ASP CA C 51.50 0.200 1 - 604 52 ASP CB C 42.31 0.020 1 - 605 52 ASP N N 126.51 0.200 1 - 606 53 PRO HA H 3.99 0.020 1 - 607 53 PRO HB2 H 1.92 0.020 2 - 608 53 PRO HB3 H 1.77 0.020 2 - 609 53 PRO HD2 H 3.31 0.020 2 - 610 53 PRO HD3 H 3.60 0.020 2 - 611 53 PRO HG2 H 1.77 0.020 2 - 612 53 PRO HG3 H 1.73 0.020 2 - 613 53 PRO C C 176.02 0.200 1 - 614 53 PRO CA C 63.47 0.200 1 - 615 53 PRO CB C 32.19 0.026 1 - 616 53 PRO CD C 50.85 0.200 1 - 617 53 PRO CG C 27.22 0.003 1 - 618 54 LYS H H 8.05 0.020 1 - 619 54 LYS HA H 3.95 0.020 1 - 620 54 LYS HB2 H 1.68 0.001 2 - 621 54 LYS HB3 H 1.68 0.001 2 - 622 54 LYS HD2 H 1.61 0.020 2 - 623 54 LYS HD3 H 1.61 0.020 2 - 624 54 LYS HE2 H 2.94 0.020 2 - 625 54 LYS HE3 H 2.94 0.020 2 - 626 54 LYS HG2 H 1.27 0.002 2 - 627 54 LYS HG3 H 1.27 0.002 2 - 628 54 LYS C C 177.61 0.002 1 - 629 54 LYS CA C 56.11 0.200 1 - 630 54 LYS CB C 31.60 0.070 1 - 631 54 LYS CD C 28.68 0.200 1 - 632 54 LYS CE C 41.39 0.200 1 - 633 54 LYS CG C 24.96 0.200 1 - 634 54 LYS N N 115.15 0.200 1 - 635 55 LEU H H 7.17 0.020 1 - 636 55 LEU HA H 4.02 0.002 1 - 637 55 LEU HB2 H 1.02 0.020 2 - 638 55 LEU HB3 H 1.22 0.020 2 - 639 55 LEU HD1 H 1.01 0.020 2 - 640 55 LEU HD2 H 0.98 0.020 2 - 641 55 LEU HG H 1.75 0.020 1 - 642 55 LEU C C 178.96 0.010 1 - 643 55 LEU CA C 55.70 0.200 1 - 644 55 LEU CB C 41.66 0.200 1 - 645 55 LEU CD1 C 25.61 0.200 1 - 646 55 LEU CD2 C 23.31 0.200 1 - 647 55 LEU CG C 27.09 0.083 1 - 648 55 LEU N N 120.91 0.200 1 - 649 56 LYS H H 8.76 0.020 1 - 650 56 LYS HA H 3.89 0.001 1 - 651 56 LYS HB2 H 1.97 0.020 2 - 652 56 LYS HB3 H 1.97 0.020 2 - 653 56 LYS HD2 H 1.73 0.020 2 - 654 56 LYS HD3 H 1.73 0.020 2 - 655 56 LYS HE2 H 3.02 0.002 2 - 656 56 LYS HE3 H 3.02 0.002 2 - 657 56 LYS HG2 H 1.55 0.003 2 - 658 56 LYS HG3 H 1.48 0.020 2 - 659 56 LYS C C 178.90 0.007 1 - 660 56 LYS CA C 60.24 0.200 1 - 661 56 LYS CB C 32.02 0.200 1 - 662 56 LYS CD C 29.01 0.200 1 - 663 56 LYS CE C 42.25 0.200 1 - 664 56 LYS CG C 24.96 0.200 1 - 665 56 LYS N N 125.44 0.200 1 - 666 57 TRP H H 7.90 0.020 1 - 667 57 TRP HA H 4.61 0.003 1 - 668 57 TRP HB2 H 3.59 0.020 2 - 669 57 TRP HB3 H 3.27 0.020 2 - 670 57 TRP HD1 H 7.66 0.020 1 - 671 57 TRP HE1 H 10.31 0.020 1 - 672 57 TRP HE3 H 6.55 0.020 1 - 673 57 TRP HH2 H 6.62 0.020 1 - 674 57 TRP HZ2 H 6.92 0.020 1 - 675 57 TRP HZ3 H 7.30 0.020 1 - 676 57 TRP C C 178.39 0.004 1 - 677 57 TRP CA C 58.31 0.200 1 - 678 57 TRP CB C 27.88 0.200 1 - 679 57 TRP CD1 C 128.33 0.200 1 - 680 57 TRP CE3 C 121.63 0.200 1 - 681 57 TRP CH2 C 123.73 0.200 1 - 682 57 TRP CZ2 C 113.64 0.200 1 - 683 57 TRP CZ3 C 120.93 0.200 1 - 684 57 TRP N N 113.85 0.200 1 - 685 57 TRP NE1 N 130.63 0.200 1 - 686 58 ILE H H 6.29 0.002 1 - 687 58 ILE HA H 3.62 0.020 1 - 688 58 ILE HB H 1.25 0.020 1 - 689 58 ILE HD1 H 0.09 0.002 1 - 690 58 ILE HG12 H 0.61 0.020 2 - 691 58 ILE HG13 H -0.04 0.020 2 - 692 58 ILE HG2 H 0.55 0.020 1 - 693 58 ILE C C 176.85 0.002 1 - 694 58 ILE CA C 61.53 0.200 1 - 695 58 ILE CB C 35.96 0.200 1 - 696 58 ILE CD1 C 11.88 0.200 1 - 697 58 ILE CG1 C 27.55 0.200 1 - 698 58 ILE CG2 C 17.69 0.200 1 - 699 58 ILE N N 123.46 0.081 1 - 700 59 GLN H H 7.65 0.020 1 - 701 59 GLN HA H 3.81 0.020 1 - 702 59 GLN HB2 H 2.14 0.020 2 - 703 59 GLN HB3 H 2.14 0.020 2 - 704 59 GLN HE21 H 7.55 0.005 2 - 705 59 GLN HE22 H 6.74 0.001 2 - 706 59 GLN HG2 H 2.39 0.004 2 - 707 59 GLN HG3 H 2.31 0.020 2 - 708 59 GLN C C 178.68 0.009 1 - 709 59 GLN CA C 59.58 0.200 1 - 710 59 GLN CB C 27.89 0.200 1 - 711 59 GLN CG C 34.02 0.200 1 - 712 59 GLN N N 120.84 0.200 1 - 713 59 GLN NE2 N 112.91 0.200 1 - 714 60 GLU H H 8.05 0.006 1 - 715 60 GLU HA H 4.07 0.020 1 - 716 60 GLU HB2 H 2.17 0.020 2 - 717 60 GLU HB3 H 2.06 0.020 2 - 718 60 GLU HG2 H 2.42 0.020 2 - 719 60 GLU HG3 H 2.24 0.020 2 - 720 60 GLU C C 178.28 0.015 1 - 721 60 GLU CA C 59.07 0.200 1 - 722 60 GLU CB C 29.82 0.200 1 - 723 60 GLU CG C 36.61 0.200 1 - 724 60 GLU N N 117.97 0.200 1 - 725 61 TYR H H 8.00 0.020 1 - 726 61 TYR HA H 4.21 0.020 1 - 727 61 TYR HB2 H 3.34 0.020 2 - 728 61 TYR HB3 H 3.23 0.020 2 - 729 61 TYR HD1 H 7.05 0.004 1 - 730 61 TYR HD2 H 7.05 0.004 1 - 731 61 TYR HE1 H 6.76 0.007 1 - 732 61 TYR HE2 H 6.76 0.007 1 - 733 61 TYR C C 177.90 0.200 1 - 734 61 TYR CA C 61.20 0.200 1 - 735 61 TYR CB C 38.88 0.200 1 - 736 61 TYR CD1 C 132.88 0.200 1 - 737 61 TYR CE1 C 118.25 0.004 1 - 738 61 TYR N N 121.03 0.200 1 - 739 62 LEU H H 8.47 0.020 1 - 740 62 LEU HA H 3.84 0.020 1 - 741 62 LEU HB2 H 1.88 0.020 2 - 742 62 LEU HB3 H 1.41 0.020 2 - 743 62 LEU HD1 H 0.77 0.020 2 - 744 62 LEU HD2 H 0.77 0.002 2 - 745 62 LEU HG H 1.89 0.002 1 - 746 62 LEU C C 178.42 0.003 1 - 747 62 LEU CA C 57.54 0.200 1 - 748 62 LEU CB C 41.79 0.200 1 - 749 62 LEU CD1 C 23.16 0.200 1 - 750 62 LEU CD2 C 25.81 0.200 1 - 751 62 LEU CG C 26.91 0.200 1 - 752 62 LEU N N 119.05 0.200 1 - 753 63 GLU H H 7.85 0.020 1 - 754 63 GLU HA H 3.96 0.020 1 - 755 63 GLU HB2 H 2.14 0.020 2 - 756 63 GLU HB3 H 2.06 0.001 2 - 757 63 GLU HG2 H 2.39 0.020 2 - 758 63 GLU HG3 H 2.30 0.020 2 - 759 63 GLU C C 178.19 0.009 1 - 760 63 GLU CA C 59.06 0.200 1 - 761 63 GLU CB C 29.64 0.047 1 - 762 63 GLU CG C 36.42 0.200 1 - 763 63 GLU N N 118.01 0.200 1 - 764 64 LYS H H 7.64 0.005 1 - 765 64 LYS HA H 4.15 0.020 1 - 766 64 LYS HB2 H 1.82 0.020 2 - 767 64 LYS HB3 H 1.82 0.020 2 - 768 64 LYS HD2 H 1.65 0.020 2 - 769 64 LYS HD3 H 1.65 0.020 2 - 770 64 LYS HE2 H 2.97 0.003 2 - 771 64 LYS HE3 H 2.97 0.003 2 - 772 64 LYS HG2 H 1.42 0.020 2 - 773 64 LYS HG3 H 1.53 0.020 2 - 774 64 LYS C C 177.68 0.005 1 - 775 64 LYS CA C 57.70 0.200 1 - 776 64 LYS CB C 32.54 0.200 1 - 777 64 LYS CD C 29.16 0.200 1 - 778 64 LYS CE C 42.26 0.200 1 - 779 64 LYS CG C 25.26 0.026 1 - 780 64 LYS N N 117.63 0.200 1 - 781 65 ALA H H 8.00 0.007 1 - 782 65 ALA HA H 4.06 0.020 1 - 783 65 ALA HB H 1.16 0.002 1 - 784 65 ALA C C 178.37 0.200 1 - 785 65 ALA CA C 53.71 0.200 1 - 786 65 ALA CB C 19.00 0.200 1 - 787 65 ALA N N 121.22 0.200 1 - 788 66 LEU H H 7.79 0.002 1 - 789 66 LEU HA H 4.27 0.020 1 - 790 66 LEU HB2 H 1.70 0.020 2 - 791 66 LEU HB3 H 1.56 0.020 2 - 792 66 LEU HD1 H 0.77 0.020 2 - 793 66 LEU HD2 H 0.77 0.020 2 - 794 66 LEU HG H 1.70 0.020 1 - 795 66 LEU CA C 55.51 0.200 1 - 796 66 LEU CB C 42.26 0.161 1 - 797 66 LEU CD1 C 23.66 0.200 1 - 798 66 LEU CG C 27.10 0.200 1 - 799 66 LEU N N 116.12 0.200 1 - 800 67 ASN H H 7.91 0.001 1 - 801 67 ASN HA H 4.80 0.020 1 - 802 67 ASN HB2 H 2.85 0.020 2 - 803 67 ASN HB3 H 2.74 0.020 2 - 804 67 ASN HD21 H 7.71 0.020 2 - 805 67 ASN HD22 H 7.07 0.020 2 - 806 67 ASN C C 173.78 0.200 1 - 807 67 ASN CA C 53.36 0.106 1 - 808 67 ASN CB C 39.52 0.200 1 - 809 67 ASN N N 118.30 0.200 1 - 810 67 ASN ND2 N 113.41 0.009 1 - 811 68 LYS H H 7.69 0.005 1 - 812 68 LYS HA H 4.14 0.020 1 - 813 68 LYS HB2 H 1.81 0.020 2 - 814 68 LYS HB3 H 1.72 0.020 2 - 815 68 LYS HD2 H 1.66 0.020 2 - 816 68 LYS HD3 H 1.66 0.020 2 - 817 68 LYS HE2 H 2.94 0.020 2 - 818 68 LYS HE3 H 2.94 0.020 2 - 819 68 LYS HG2 H 1.37 0.020 2 - 820 68 LYS HG3 H 1.37 0.020 2 - 821 68 LYS C C 181.13 0.200 1 - 822 68 LYS CA C 57.84 0.200 1 - 823 68 LYS CB C 33.70 0.006 1 - 824 68 LYS CD C 29.16 0.200 1 - 825 68 LYS CE C 42.25 0.200 1 - 826 68 LYS CG C 24.74 0.200 1 - 827 68 LYS N N 126.17 0.200 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr16143.str.corr b/train_model/shifts/bmr16143.str.corr deleted file mode 100644 index 7a58224..0000000 --- a/train_model/shifts/bmr16143.str.corr +++ /dev/null @@ -1,1578 +0,0 @@ -data_16143 - -#Corrected using PDB structure: 2NWGB -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 9 C HA 4.89 4.05 -# 51 I HA 4.44 5.20 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.02 0.21 -0.36 0.01 -0.68 -0.06 -# -#bmr16143.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr16143.str file): -#HA CA CB CO N HN -#N/A -0.08 -0.08 +0.01 -0.68 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.04 +/-0.22 +/-0.20 +/-0.17 +/-0.42 +/-0.07 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.830 0.914 0.994 0.850 0.818 0.693 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.150 0.882 0.803 0.654 1.597 0.276 -# -#*Note: CA and CB offsets differences were greater than 0.5ppm, -# Please check for possible misassignment or deuterate effects - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Structure of SDF-1/CXCL12 -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Volkman B. F. . - 2 Veldkamp C. T. . - 3 Peterson F. C. . - - stop_ - - _BMRB_accession_number 16143 - _BMRB_flat_file_name bmr16143.str - _Entry_type new - _Submission_date 2009-01-28 - _Accession_date 2009-01-28 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details . - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 528 - '13C chemical shifts' 319 - '15N chemical shifts' 76 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2009-06-25 original author . - - stop_ - - loop_ - _Related_BMRB_accession_number - _Relationship - - 16142 'Structure of SDF-1/CXCL12' - 16145 'Structure of SDF-1/CXCL12' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_citations - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title 'Monomeric structure of the cardioprotective chemokine SDF-1/CXCL12' - _Citation_status published - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID 19551879 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Veldkamp C. T. . - 2 Ziarek J. J. . - 3 Su J. . . - 4 Basnet H. . . - 5 Lennertz R. . . - 6 Weiner J. J. . - 7 Peterson F. C. . - 8 Baker J. E. . - 9 Volkman B. F. . - - stop_ - - _Journal_abbreviation 'Protein Sci.' - _Journal_volume 18 - _Journal_issue 7 - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first 1359 - _Page_last 1369 - _Year 2009 - _Details . - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name CXCL12/SDF1-alpha - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - CXCL12/SDF1-alpha $CXCL12/SDF1-alpha - - stop_ - - _System_molecular_weight . - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state . - _Database_query_date . - _Details . - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_CXCL12/SDF1-alpha - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common CXCL12/SDF1-alpha - _Molecular_mass 8166.771 - _Mol_thiol_state 'all disulfide bound' - _Details . - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 70 - _Mol_residue_sequence -; -GMKPVSLSYRCPCRFFESHV -ARANVKHLKILNTPNCALQI -VARLKNNNRQVCIDPKLKWI -QEYLEKALNK -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 GLY 2 MET 3 LYS 4 PRO 5 VAL - 6 SER 7 LEU 8 SER 9 TYR 10 ARG - 11 CYS 12 PRO 13 CYS 14 ARG 15 PHE - 16 PHE 17 GLU 18 SER 19 HIS 20 VAL - 21 ALA 22 ARG 23 ALA 24 ASN 25 VAL - 26 LYS 27 HIS 28 LEU 29 LYS 30 ILE - 31 LEU 32 ASN 33 THR 34 PRO 35 ASN - 36 CYS 37 ALA 38 LEU 39 GLN 40 ILE - 41 VAL 42 ALA 43 ARG 44 LEU 45 LYS - 46 ASN 47 ASN 48 ASN 49 ARG 50 GLN - 51 VAL 52 CYS 53 ILE 54 ASP 55 PRO - 56 LYS 57 LEU 58 LYS 59 TRP 60 ILE - 61 GLN 62 GLU 63 TYR 64 LEU 65 GLU - 66 LYS 67 ALA 68 LEU 69 ASN 70 LYS - - stop_ - - _Sequence_homology_query_date 2009-09-02 - _Sequence_homology_query_revised_last_date 2009-07-18 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - BMRB 16142 CXCL12/SDF1-alpha 100.00 70 100.00 100.00 2.14e-33 - BMRB 16145 CXCL12/SDF1-alpha 100.00 70 98.57 98.57 1.33e-32 - PDB 1A15 Sdf-1alpha 95.71 67 98.51 98.51 1.28e-30 - PDB 1QG7 "Stroma Cell-Derived Factor-1alpha (Sdf-1alpha)" 95.71 67 100.00 100.00 2.64e-31 - PDB 1SDF "Solution Structure Of Stromal Cell-Derived Factor-1 (Sdf-1), Nmr, Minimized Average Structure" 95.71 67 100.00 100.00 2.64e-31 - PDB 2J7Z "Crystal Structure Of Recombinant Human Stromal Cell-Derived Factor-1alpha" 97.14 68 100.00 100.00 9.87e-32 - PDB 2NWG "Structure Of Cxcl12:heparin Disaccharide Complex" 97.14 68 98.53 100.00 6.78e-32 - PDB 2SDF "Solution Nmr Structure Of Stromal Cell-Derived Factor-1 (Sdf-1), 30 Structures" 95.71 67 100.00 100.00 2.64e-31 - DBJ BAA04648 "pre-B cell growth stimulating factor [Mus musculus]" 97.14 89 98.53 100.00 3.28e-32 - DBJ BAA07862 "thymic lymphoma cell stimulating factor alpha precursor [Mus musculus]" 97.14 89 98.53 100.00 3.28e-32 - DBJ BAA07863 "tymic lymphoma cell stimulating factor beta precursor [Mus musculus]" 97.14 93 98.53 100.00 2.64e-32 - DBJ BAA28601 "stromal cell-derived factor-1 a [Felis catus]" 97.14 89 100.00 100.00 2.29e-32 - DBJ BAA28602 "stromal cell-derived factor-1 b [Felis catus]" 97.14 93 100.00 100.00 2.06e-32 - EMBL CAC10202 "chemokine (C-X-C motif) ligand 12 (stromal cell-derived factor 1) [Homo sapiens]" 97.14 92 100.00 100.00 2.13e-32 - EMBL CAC10203 "chemokine (C-X-C motif) ligand 12 (stromal cell-derived factor 1) [Homo sapiens]" 97.14 89 100.00 100.00 2.49e-32 - EMBL CAG29279 "CXCL12 [Homo sapiens]" 97.14 89 100.00 100.00 2.49e-32 - EMBL CAH91884 "hypothetical protein [Pongo abelii]" 97.14 93 98.53 100.00 5.32e-32 - EMBL CAJ18596 "Cxcl12 [Mus musculus]" 97.14 93 98.53 100.00 2.64e-32 - GenBank AAA40100 cytokine 97.14 89 98.53 100.00 3.28e-32 - GenBank AAA40101 cytokine 97.14 93 98.53 100.00 2.64e-32 - GenBank AAA97434 "cytokine SDF-1-beta" 97.14 93 100.00 100.00 2.29e-32 - GenBank AAB32650 "interleukin-8 homolog [Mus sp.]" 97.14 89 98.53 100.00 3.28e-32 - GenBank AAB39332 "pre-B cell stimulating factor homologue" 97.14 93 100.00 100.00 2.29e-32 - PIR I53416 "interleukin-8 homolog - mouse" 97.14 89 98.53 100.00 3.28e-32 - REF NP_000600 "chemokine (C-X-C motif) ligand 12 (stromal cell-derived factor 1) isoform beta [Homo sapiens]" 97.14 93 100.00 100.00 2.29e-32 - REF NP_001009847 "chemokine (C-X-C motif) ligand 12 [Felis catus]" 97.14 93 100.00 100.00 2.06e-32 - REF NP_001012495 "stromal cell derived factor 1 isoform gamma precursor [Mus musculus]" 97.14 119 98.53 100.00 9.47e-33 - REF NP_001028106 "chemokine (C-X-C motif) ligand 12 (stromal cell-derived factor 1) [Macaca mulatta]" 97.14 89 100.00 100.00 2.29e-32 - REF NP_001029058 "chemokine (C-X-C motif) ligand 12 (stromal cell-derived factor 1) isoform gamma [Homo sapiens]" 97.14 119 100.00 100.00 8.64e-33 - SWISS-PROT O62657 "RecName: Full=Stromal cell-derived factor 1; Short=SDF-1; AltName: Full=C-X-C motif chemokine 12; Flags: Precursor" 97.14 93 100.00 100.00 2.06e-32 - SWISS-PROT P40224 "RecName: Full=Stromal cell-derived factor 1; Short=SDF-1; AltName: Full=C-X-C motif chemokine 12; AltName: Full=Pre-B cell growth-stimulating factor; Short=PBSF; AltName: Full=12-O-tetradecanoylphorbol 13-acetate repressed protein 1; Short=TPAR1; AltName: Full=Thymic lymphoma cell-stimulating factor; Short=TLSF; Flags: Precursor" 97.14 93 98.53 100.00 2.64e-32 - SWISS-PROT P48061 "RecName: Full=Stromal cell-derived factor 1; Short=SDF-1; Short=hSDF-1; AltName: Full=C-X-C motif chemokine 12; AltName: Full=Pre-B cell growth-stimulating factor; Short=PBSF; Short=hIRH; Contains: RecName: Full=SDF-1-beta(3-72); Contains: RecName: Full=SDF-1-alpha(3-67); Flags: Precursor" 97.14 93 100.00 100.00 2.29e-32 - - stop_ - -save_ - - - ######################################## - # Molecular bond linkage definitions # - ######################################## - -save_crosslink_bonds - _Saveframe_category crosslink_bonds - - - loop_ - _Bond_order - _Bond_type - _Atom_one_mol_system_component_name - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_atom_name - _Atom_two_mol_system_component_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_atom_name - - single disulfide CXCL12/SDF1-alpha 11 CYS SG CXCL12/SDF1-alpha 36 CYS SG - single disulfide CXCL12/SDF1-alpha 13 CYS SG CXCL12/SDF1-alpha 52 CYS SG - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $CXCL12/SDF1-alpha Human 9606 Eukaryota Metazoa Homo sapiens - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $CXCL12/SDF1-alpha 'recombinant technology' . Escherichia coli . pQE30 - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample - _Saveframe_category sample - - _Sample_type solution - _Details '1.6 mM CXCL12 U-15N/13C in 20 mM MES, pH 5.5' - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $CXCL12/SDF1-alpha 1.6 mM '[U-100% 13C; U-100% 15N]' - H2O 90 % 'natural abundance' - D2O 10 % 'natural abundance' - MES 20 mM 'natural abundance' - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_Xplor-NIH - _Saveframe_category software - - _Name Xplor-NIH - _Version 2.9.3 - - loop_ - _Vendor - _Address - _Electronic_address - - SCHWIETERS,C.D.,KUSZEWSKI,J.J.,TJANDRA,N.,CLORE,G.M. . . - - stop_ - - loop_ - _Task - - refinement - - stop_ - - _Details . - -save_ - - -save_XWINNMR - _Saveframe_category software - - _Name XWINNMR - _Version 3.5 - - loop_ - _Vendor - _Address - _Electronic_address - - Bruker . . - - stop_ - - loop_ - _Task - - collection - - stop_ - - _Details . - -save_ - - -save_nmrPipe - _Saveframe_category software - - _Name nmrPipe - _Version 2004 - - loop_ - _Vendor - _Address - _Electronic_address - - 'Delagio,F. et al.' . . - - stop_ - - loop_ - _Task - - processing - - stop_ - - _Details . - -save_ - - -save_XEASY - _Saveframe_category software - - _Name XEASY - _Version 1.3 - - loop_ - _Vendor - _Address - _Electronic_address - - 'Eccles, C., Guntert, P., Billeter, M., Wuthrich, K.' . . - - stop_ - - loop_ - _Task - - 'data analysis' - - stop_ - - _Details . - -save_ - - -save_GARANT - _Saveframe_category software - - _Name GARANT - _Version 2.1 - - loop_ - _Vendor - _Address - _Electronic_address - - 'C. Bartels' . . - - stop_ - - loop_ - _Task - - 'data analysis' - - stop_ - - _Details . - -save_ - - -save_Cyana - _Saveframe_category software - - _Name Cyana - _Version 2.1 - - loop_ - _Vendor - _Address - _Electronic_address - - 'Guntert, P.' . . - - stop_ - - loop_ - _Task - - 'structural calculation' - - stop_ - - _Details . - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DRX - _Field_strength 600 - _Details . - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_3D_15N-separated_NOESY_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name 3D_15N-separated_NOESY - _Sample_label $sample - -save_ - - -save_3D_13C-separated_NOESY_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name 3D_13C-separated_NOESY - _Sample_label $sample - -save_ - - -save_3D_13C-separated_NOESY_(AROMATIC)_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D_13C-separated_NOESY (AROMATIC)' - _Sample_label $sample - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - 'ionic strength' 0.001 . mM - pH 5.5 . pH - pressure 1 . atm - temperature 298 . K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 - DSS C 13 'methyl protons' ppm 0.00 n/a indirect . . . 0.251449530 - DSS N 15 'methyl protons' ppm 0.00 n/a indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# The values other than 1 are used for those atoms with different # -# chemical shifts that cannot be assigned to stereospecific atoms # -# or to specific residues or chains. # -# # -# Index Value Definition # -# # -# 1 Unique (including isolated methyl protons, # -# geminal atoms, and geminal methyl # -# groups with identical chemical shifts) # -# (e.g. ILE HD11, HD12, HD13 protons) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups (e.g. ASP HB2 and HB3 # -# protons, LEU CD1 and CD2 carbons, or # -# LEU HD11, HD12, HD13 and HD21, HD22, # -# HD23 methyl protons) # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. TYR HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. LYS HG and # -# HD protons or TRP HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # -# 6 Intermolecular ambiguities (e.g. ASP 31 CA # -# in monomer 1 and ASP 31 CA in monomer 2 # -# of an asymmetrical homodimer, duplex # -# DNA assignments, or other assignments # -# that may apply to atoms in one or more # -# molecule in the molecular assembly) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Sample_label - - $sample - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name CXCL12/SDF1-alpha - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 LYS H H 8.39 0.020 1 - 2 1 LYS HA H 4.62 0.020 1 - 3 1 LYS HB2 H 1.76 0.020 2 - 4 1 LYS HB3 H 1.63 0.001 2 - 5 1 LYS HD2 H 1.62 0.009 2 - 6 1 LYS HD3 H 1.62 0.009 2 - 7 1 LYS HE2 H 2.94 0.004 2 - 8 1 LYS HE3 H 2.94 0.004 2 - 9 1 LYS HG2 H 1.44 0.020 2 - 10 1 LYS HG3 H 1.44 0.020 2 - 11 1 LYS C C 174.56 0.200 1 - 12 1 LYS CA C 54.22 0.110 1 - 13 1 LYS CB C 32.52 0.051 1 - 14 1 LYS CD C 28.79 0.074 1 - 15 1 LYS CE C 41.93 0.200 1 - 16 1 LYS CG C 24.78 0.200 1 - 17 1 LYS N N 123.95 0.200 1 - 18 2 PRO HA H 4.42 0.020 1 - 19 2 PRO HB2 H 2.25 0.009 2 - 20 2 PRO HB3 H 1.84 0.001 2 - 21 2 PRO HD2 H 3.81 0.020 2 - 22 2 PRO HD3 H 3.60 0.020 2 - 23 2 PRO HG2 H 2.00 0.020 2 - 24 2 PRO HG3 H 2.00 0.020 2 - 25 2 PRO C C 177.01 0.200 1 - 26 2 PRO CA C 63.42 0.200 1 - 27 2 PRO CB C 32.08 0.200 1 - 28 2 PRO CD C 50.83 0.030 1 - 29 2 PRO CG C 27.51 0.034 1 - 30 3 VAL H H 8.23 0.020 1 - 31 3 VAL HA H 4.06 0.020 1 - 32 3 VAL HB H 2.02 0.020 1 - 33 3 VAL HG1 H 0.91 0.006 2 - 34 3 VAL HG2 H 0.91 0.006 2 - 35 3 VAL C C 176.39 0.012 1 - 36 3 VAL CA C 62.42 0.200 1 - 37 3 VAL CB C 32.73 0.200 1 - 38 3 VAL CG1 C 21.07 0.200 1 - 39 3 VAL N N 120.33 0.200 1 - 40 4 SER H H 8.27 0.020 1 - 41 4 SER HA H 4.41 0.004 1 - 42 4 SER HB2 H 3.78 0.020 2 - 43 4 SER HB3 H 3.78 0.020 2 - 44 4 SER C C 174.59 0.002 1 - 45 4 SER CA C 58.07 0.200 1 - 46 4 SER CB C 63.79 0.200 1 - 47 4 SER N N 118.90 0.200 1 - 48 5 LEU H H 8.27 0.020 1 - 49 5 LEU HA H 4.32 0.020 1 - 50 5 LEU HB2 H 1.56 0.020 2 - 51 5 LEU HB3 H 1.48 0.020 2 - 52 5 LEU HD1 H 0.83 0.020 2 - 53 5 LEU HD2 H 0.83 0.020 2 - 54 5 LEU HG H 1.58 0.020 1 - 55 5 LEU C C 177.35 0.005 1 - 56 5 LEU CA C 55.31 0.200 1 - 57 5 LEU CB C 42.57 0.200 1 - 58 5 LEU CD1 C 25.25 0.053 1 - 59 5 LEU CG C 27.45 0.059 1 - 60 5 LEU N N 124.36 0.200 1 - 61 6 SER H H 8.13 0.020 1 - 62 6 SER HA H 4.33 0.020 1 - 63 6 SER HB2 H 3.74 0.006 2 - 64 6 SER HB3 H 3.74 0.006 2 - 65 6 SER C C 174.20 0.001 1 - 66 6 SER CA C 58.36 0.200 1 - 67 6 SER CB C 63.79 0.200 1 - 68 6 SER N N 115.48 0.200 1 - 69 7 TYR H H 7.97 0.020 1 - 70 7 TYR HA H 4.50 0.020 1 - 71 7 TYR HB2 H 3.02 0.005 2 - 72 7 TYR HB3 H 2.87 0.003 2 - 73 7 TYR HD1 H 7.08 0.020 1 - 74 7 TYR HD2 H 7.08 0.020 1 - 75 7 TYR HE1 H 6.77 0.020 1 - 76 7 TYR HE2 H 6.77 0.020 1 - 77 7 TYR C C 175.53 0.001 1 - 78 7 TYR CA C 57.93 0.200 1 - 79 7 TYR CB C 38.88 0.200 1 - 80 7 TYR CD1 C 133.22 0.200 1 - 81 7 TYR CE1 C 118.26 0.200 1 - 82 7 TYR N N 121.54 0.200 1 - 83 8 ARG H H 8.12 0.020 1 - 84 8 ARG HA H 4.25 0.020 1 - 85 8 ARG HB2 H 1.75 0.020 2 - 86 8 ARG HB3 H 1.65 0.020 2 - 87 8 ARG HD2 H 3.12 0.020 2 - 88 8 ARG HD3 H 3.12 0.020 2 - 89 8 ARG HG2 H 1.49 0.005 2 - 90 8 ARG HG3 H 1.49 0.005 2 - 91 8 ARG C C 175.93 0.001 1 - 92 8 ARG CA C 56.03 0.200 1 - 93 8 ARG CB C 30.80 0.200 1 - 94 8 ARG CD C 43.74 0.005 1 - 95 8 ARG CG C 27.04 0.060 1 - 96 8 ARG N N 121.51 0.200 1 - 97 9 CYS H H 8.10 0.007 1 - 98 9 CYS HA H 4.91 0.020 1 - 99 9 CYS HB2 H 2.68 0.020 2 - 100 9 CYS HB3 H 3.20 0.020 2 - 101 9 CYS C C 173.63 0.200 1 - 102 9 CYS CA C 53.05 0.200 1 - 103 9 CYS CB C 40.14 0.049 1 - 104 9 CYS N N 120.60 0.200 1 - 105 10 PRO HA H 4.28 0.020 1 - 106 10 PRO HB2 H 2.26 0.020 2 - 107 10 PRO HB3 H 1.84 0.020 2 - 108 10 PRO HD2 H 3.82 0.020 2 - 109 10 PRO HD3 H 3.82 0.020 2 - 110 10 PRO HG2 H 2.00 0.020 2 - 111 10 PRO HG3 H 2.00 0.020 2 - 112 10 PRO C C 177.72 0.200 1 - 113 10 PRO CA C 64.78 0.200 1 - 114 10 PRO CB C 32.43 0.052 1 - 115 10 PRO CD C 51.20 0.051 1 - 116 10 PRO CG C 27.60 0.065 1 - 117 11 CYS H H 8.25 0.020 1 - 118 11 CYS HA H 4.83 0.004 1 - 119 11 CYS HB2 H 2.93 0.006 2 - 120 11 CYS HB3 H 2.74 0.004 2 - 121 11 CYS C C 174.21 0.200 1 - 122 11 CYS CA C 53.35 0.072 1 - 123 11 CYS CB C 39.53 0.001 1 - 124 11 CYS N N 113.49 0.200 1 - 125 12 ARG HA H 3.98 0.020 1 - 126 12 ARG HB2 H 1.52 0.004 2 - 127 12 ARG HB3 H 1.48 0.001 2 - 128 12 ARG HD2 H 2.95 0.020 2 - 129 12 ARG HD3 H 2.95 0.020 2 - 130 12 ARG HG2 H 1.26 0.020 2 - 131 12 ARG HG3 H 1.19 0.020 2 - 132 12 ARG C C 175.21 0.200 1 - 133 12 ARG CA C 57.22 0.200 1 - 134 12 ARG CB C 31.02 0.001 1 - 135 12 ARG CD C 43.27 0.200 1 - 136 12 ARG CG C 26.82 0.044 1 - 137 13 PHE H H 7.52 0.003 1 - 138 13 PHE HA H 4.49 0.002 1 - 139 13 PHE HB2 H 3.07 0.020 2 - 140 13 PHE HB3 H 2.79 0.020 2 - 141 13 PHE HD1 H 7.17 0.003 1 - 142 13 PHE HD2 H 7.17 0.003 1 - 143 13 PHE HE1 H 7.29 0.020 1 - 144 13 PHE HE2 H 7.29 0.020 1 - 145 13 PHE HZ H 7.27 0.020 1 - 146 13 PHE C C 174.24 0.010 1 - 147 13 PHE CA C 55.89 0.200 1 - 148 13 PHE CB C 40.98 0.066 1 - 149 13 PHE CD1 C 132.20 0.200 1 - 150 13 PHE CE1 C 132.68 0.200 1 - 151 13 PHE CZ C 129.69 0.200 1 - 152 13 PHE N N 115.50 0.200 1 - 153 14 PHE H H 8.31 0.002 1 - 154 14 PHE HA H 4.79 0.002 1 - 155 14 PHE HB2 H 2.74 0.020 2 - 156 14 PHE HB3 H 2.79 0.020 2 - 157 14 PHE HD1 H 6.98 0.004 1 - 158 14 PHE HD2 H 6.98 0.004 1 - 159 14 PHE HE1 H 7.29 0.002 1 - 160 14 PHE HE2 H 7.29 0.002 1 - 161 14 PHE HZ H 7.22 0.020 1 - 162 14 PHE C C 175.26 0.001 1 - 163 14 PHE CA C 55.48 0.200 1 - 164 14 PHE CB C 41.14 0.200 1 - 165 14 PHE CD1 C 131.81 0.200 1 - 166 14 PHE CE1 C 131.45 0.200 1 - 167 14 PHE CZ C 130.07 0.200 1 - 168 14 PHE N N 118.98 0.200 1 - 169 15 GLU H H 8.90 0.020 1 - 170 15 GLU HA H 4.53 0.020 1 - 171 15 GLU HB2 H 2.07 0.004 2 - 172 15 GLU HB3 H 1.96 0.020 2 - 173 15 GLU HG2 H 2.36 0.020 2 - 174 15 GLU HG3 H 2.23 0.003 2 - 175 15 GLU C C 176.76 0.012 1 - 176 15 GLU CA C 55.93 0.200 1 - 177 15 GLU CB C 30.82 0.044 1 - 178 15 GLU CG C 36.30 0.034 1 - 179 15 GLU N N 122.25 0.200 1 - 180 16 SER H H 8.75 0.020 1 - 181 16 SER HA H 4.71 0.020 1 - 182 16 SER HB2 H 3.86 0.020 2 - 183 16 SER HB3 H 3.67 0.020 2 - 184 16 SER C C 174.29 0.004 1 - 185 16 SER CA C 59.72 0.200 1 - 186 16 SER CB C 63.95 0.200 1 - 187 16 SER N N 119.00 0.200 1 - 188 17 HIS H H 9.04 0.020 1 - 189 17 HIS HA H 4.87 0.020 1 - 190 17 HIS HB2 H 3.36 0.020 2 - 191 17 HIS HB3 H 3.21 0.020 2 - 192 17 HIS HD2 H 7.31 0.020 1 - 193 17 HIS HE1 H 8.51 0.020 1 - 194 17 HIS C C 174.59 0.006 1 - 195 17 HIS CA C 56.16 0.200 1 - 196 17 HIS CB C 28.19 0.200 1 - 197 17 HIS CD2 C 119.88 0.200 1 - 198 17 HIS CE1 C 136.63 0.200 1 - 199 17 HIS N N 119.59 0.200 1 - 200 18 VAL H H 7.21 0.020 1 - 201 18 VAL HA H 4.23 0.020 1 - 202 18 VAL HB H 1.95 0.020 1 - 203 18 VAL HG1 H 0.87 0.020 2 - 204 18 VAL HG2 H 0.87 0.020 2 - 205 18 VAL C C 174.15 0.007 1 - 206 18 VAL CA C 61.53 0.200 1 - 207 18 VAL CB C 34.02 0.200 1 - 208 18 VAL CG1 C 21.73 0.020 1 - 209 18 VAL N N 118.85 0.200 1 - 210 19 ALA H H 8.55 0.004 1 - 211 19 ALA HA H 4.34 0.020 1 - 212 19 ALA HB H 1.28 0.020 1 - 213 19 ALA C C 177.53 0.007 1 - 214 19 ALA CA C 50.59 0.200 1 - 215 19 ALA CB C 19.58 0.200 1 - 216 19 ALA N N 130.50 0.200 1 - 217 20 ARG H H 7.73 0.001 1 - 218 20 ARG HA H 2.59 0.020 1 - 219 20 ARG HB2 H 0.33 0.020 2 - 220 20 ARG HB3 H 1.00 0.020 2 - 221 20 ARG HD2 H 2.69 0.020 2 - 222 20 ARG HD3 H 2.69 0.020 2 - 223 20 ARG HG2 H 1.06 0.020 2 - 224 20 ARG HG3 H 0.83 0.004 2 - 225 20 ARG C C 178.54 0.007 1 - 226 20 ARG CA C 59.08 0.200 1 - 227 20 ARG CB C 29.09 0.200 1 - 228 20 ARG CD C 43.41 0.200 1 - 229 20 ARG CG C 26.26 0.200 1 - 230 20 ARG N N 123.76 0.200 1 - 231 21 ALA H H 8.15 0.003 1 - 232 21 ALA HA H 4.02 0.006 1 - 233 21 ALA HB H 1.24 0.020 1 - 234 21 ALA C C 177.76 0.006 1 - 235 21 ALA CA C 53.73 0.200 1 - 236 21 ALA CB C 18.61 0.200 1 - 237 21 ALA N N 116.68 0.200 1 - 238 22 ASN H H 7.71 0.005 1 - 239 22 ASN HA H 4.91 0.003 1 - 240 22 ASN HB2 H 3.09 0.020 2 - 241 22 ASN HB3 H 2.68 0.020 2 - 242 22 ASN HD21 H 7.71 0.020 2 - 243 22 ASN HD22 H 7.08 0.008 2 - 244 22 ASN C C 174.90 0.200 1 - 245 22 ASN CA C 52.51 0.200 1 - 246 22 ASN CB C 40.26 0.016 1 - 247 22 ASN N N 112.12 0.200 1 - 248 22 ASN ND2 N 112.09 0.006 1 - 249 23 VAL H H 7.46 0.005 1 - 250 23 VAL HA H 4.33 0.020 1 - 251 23 VAL HB H 2.06 0.020 1 - 252 23 VAL HG1 H 0.83 0.020 2 - 253 23 VAL HG2 H 0.83 0.020 2 - 254 23 VAL C C 174.61 0.007 1 - 255 23 VAL CA C 62.33 0.200 1 - 256 23 VAL CB C 33.37 0.200 1 - 257 23 VAL CG1 C 21.85 0.200 1 - 258 23 VAL N N 118.10 0.200 1 - 259 24 LYS H H 9.26 0.003 1 - 260 24 LYS HA H 4.41 0.009 1 - 261 24 LYS HB2 H 1.52 0.020 2 - 262 24 LYS HB3 H 1.49 0.004 2 - 263 24 LYS HD2 H 1.58 0.020 2 - 264 24 LYS HD3 H 1.58 0.020 2 - 265 24 LYS HE2 H 2.91 0.020 2 - 266 24 LYS HE3 H 2.80 0.020 2 - 267 24 LYS HG2 H 1.17 0.020 2 - 268 24 LYS HG3 H 1.17 0.020 2 - 269 24 LYS C C 175.26 0.001 1 - 270 24 LYS CA C 56.41 0.200 1 - 271 24 LYS CB C 34.95 0.002 1 - 272 24 LYS CD C 29.76 0.200 1 - 273 24 LYS CE C 42.42 0.089 1 - 274 24 LYS CG C 24.60 0.200 1 - 275 24 LYS N N 124.52 0.200 1 - 276 25 HIS H H 7.81 0.001 1 - 277 25 HIS HA H 4.63 0.020 1 - 278 25 HIS HB2 H 3.06 0.020 2 - 279 25 HIS HB3 H 3.13 0.020 2 - 280 25 HIS HD2 H 7.07 0.005 1 - 281 25 HIS HE1 H 8.19 0.020 1 - 282 25 HIS C C 173.17 0.200 1 - 283 25 HIS CA C 55.39 0.200 1 - 284 25 HIS CB C 31.75 0.200 1 - 285 25 HIS CD2 C 120.23 0.200 1 - 286 25 HIS CE1 C 137.67 0.200 1 - 287 25 HIS N N 114.83 0.200 1 - 288 26 LEU H H 8.31 0.020 1 - 289 26 LEU HA H 4.99 0.020 1 - 290 26 LEU HB2 H 1.38 0.020 2 - 291 26 LEU HB3 H 1.22 0.020 2 - 292 26 LEU HD1 H 0.60 0.020 2 - 293 26 LEU HD2 H 0.53 0.020 2 - 294 26 LEU HG H 1.36 0.020 1 - 295 26 LEU C C 175.53 0.200 1 - 296 26 LEU CA C 54.58 0.200 1 - 297 26 LEU CB C 45.52 0.001 1 - 298 26 LEU CD1 C 25.38 0.200 1 - 299 26 LEU CD2 C 25.57 0.200 1 - 300 26 LEU CG C 26.91 0.200 1 - 301 27 LYS H H 9.00 0.002 1 - 302 27 LYS HA H 4.58 0.020 1 - 303 27 LYS HB2 H 1.66 0.004 2 - 304 27 LYS HB3 H 1.73 0.002 2 - 305 27 LYS HD2 H 1.61 0.020 2 - 306 27 LYS HD3 H 1.61 0.020 2 - 307 27 LYS HE2 H 2.86 0.008 2 - 308 27 LYS HE3 H 2.86 0.008 2 - 309 27 LYS HG2 H 1.27 0.020 2 - 310 27 LYS HG3 H 1.27 0.020 2 - 311 27 LYS C C 173.77 0.200 1 - 312 27 LYS CA C 54.87 0.200 1 - 313 27 LYS CB C 36.28 0.200 1 - 314 27 LYS CD C 29.49 0.200 1 - 315 27 LYS CE C 42.15 0.061 1 - 316 27 LYS CG C 24.96 0.200 1 - 317 27 LYS N N 122.06 0.200 1 - 318 28 ILE H H 8.53 0.003 1 - 319 28 ILE HA H 4.62 0.020 1 - 320 28 ILE HB H 1.72 0.020 1 - 321 28 ILE HD1 H 0.76 0.020 1 - 322 28 ILE HG12 H 1.52 0.020 2 - 323 28 ILE HG13 H 1.02 0.006 2 - 324 28 ILE HG2 H 0.78 0.020 1 - 325 28 ILE C C 176.00 0.012 1 - 326 28 ILE CA C 60.04 0.200 1 - 327 28 ILE CB C 38.72 0.200 1 - 328 28 ILE CD1 C 13.73 0.200 1 - 329 28 ILE CG1 C 28.29 0.051 1 - 330 28 ILE CG2 C 18.09 0.200 1 - 331 28 ILE N N 122.84 0.200 1 - 332 29 LEU H H 8.91 0.020 1 - 333 29 LEU HA H 4.55 0.004 1 - 334 29 LEU HB2 H 1.54 0.001 2 - 335 29 LEU HB3 H 1.54 0.001 2 - 336 29 LEU HD1 H 0.77 0.004 2 - 337 29 LEU HD2 H 0.77 0.004 2 - 338 29 LEU HG H 1.50 0.020 1 - 339 29 LEU C C 176.02 0.200 1 - 340 29 LEU CA C 53.90 0.200 1 - 341 29 LEU CB C 43.41 0.200 1 - 342 29 LEU CD1 C 23.99 0.200 1 - 343 29 LEU CG C 26.91 0.200 1 - 344 29 LEU N N 128.21 0.200 1 - 345 30 ASN H H 8.71 0.006 1 - 346 30 ASN HA H 4.95 0.004 1 - 347 30 ASN HB2 H 2.74 0.006 2 - 348 30 ASN HB3 H 2.45 0.001 2 - 349 30 ASN HD21 H 7.48 0.020 2 - 350 30 ASN HD22 H 6.62 0.020 2 - 351 30 ASN C C 174.47 0.012 1 - 352 30 ASN CA C 52.34 0.200 1 - 353 30 ASN CB C 39.15 0.025 1 - 354 30 ASN N N 123.34 0.200 1 - 355 30 ASN ND2 N 111.12 0.094 1 - 356 31 THR H H 8.09 0.001 1 - 357 31 THR HA H 4.63 0.020 1 - 358 31 THR HB H 3.96 0.020 1 - 359 31 THR HG2 H 1.23 0.020 1 - 360 31 THR CA C 59.40 0.200 1 - 361 31 THR CB C 70.38 0.200 1 - 362 31 THR CG2 C 22.20 0.200 1 - 363 31 THR N N 118.29 0.200 1 - 364 32 PRO HA H 4.21 0.020 1 - 365 32 PRO HB2 H 2.23 0.003 2 - 366 32 PRO HB3 H 1.77 0.004 2 - 367 32 PRO HD2 H 3.65 0.002 2 - 368 32 PRO HD3 H 3.82 0.020 2 - 369 32 PRO HG2 H 2.00 0.020 2 - 370 32 PRO HG3 H 1.91 0.005 2 - 371 32 PRO C C 176.83 0.200 1 - 372 32 PRO CA C 64.37 0.200 1 - 373 32 PRO CB C 32.09 0.026 1 - 374 32 PRO CD C 51.27 0.096 1 - 375 32 PRO CG C 27.68 0.034 1 - 376 33 ASN H H 8.50 0.003 1 - 377 33 ASN HA H 4.34 0.020 1 - 378 33 ASN HB2 H 2.70 0.002 2 - 379 33 ASN HB3 H 2.76 0.002 2 - 380 33 ASN HD21 H 7.27 0.002 2 - 381 33 ASN HD22 H 6.87 0.020 2 - 382 33 ASN C C 174.36 0.001 1 - 383 33 ASN CA C 54.87 0.200 1 - 384 33 ASN CB C 38.04 0.200 1 - 385 33 ASN N N 112.37 0.200 1 - 386 33 ASN ND2 N 113.76 0.082 1 - 387 34 CYS H H 7.53 0.020 1 - 388 34 CYS HA H 4.88 0.020 1 - 389 34 CYS HB2 H 3.14 0.020 2 - 390 34 CYS HB3 H 2.88 0.004 2 - 391 34 CYS C C 173.89 0.007 1 - 392 34 CYS CA C 54.54 0.200 1 - 393 34 CYS CB C 44.70 0.200 1 - 394 34 CYS N N 115.63 0.200 1 - 395 35 ALA H H 8.39 0.020 1 - 396 35 ALA HA H 4.21 0.020 1 - 397 35 ALA HB H 1.40 0.020 1 - 398 35 ALA C C 176.69 0.200 1 - 399 35 ALA CA C 52.34 0.200 1 - 400 35 ALA CB C 18.89 0.200 1 - 401 35 ALA N N 124.33 0.200 1 - 402 36 LEU H H 8.00 0.020 1 - 403 36 LEU HA H 4.21 0.020 1 - 404 36 LEU HB2 H 1.44 0.020 2 - 405 36 LEU HB3 H 1.53 0.020 2 - 406 36 LEU HD1 H 0.82 0.020 2 - 407 36 LEU HD2 H 0.77 0.020 2 - 408 36 LEU HG H 1.50 0.020 1 - 409 36 LEU C C 176.21 0.004 1 - 410 36 LEU CA C 56.49 0.200 1 - 411 36 LEU CB C 42.39 0.079 1 - 412 36 LEU CD1 C 25.23 0.056 1 - 413 36 LEU CD2 C 25.29 0.200 1 - 414 36 LEU CG C 27.46 0.037 1 - 415 36 LEU N N 120.87 0.200 1 - 416 37 GLN H H 8.47 0.001 1 - 417 37 GLN HA H 4.62 0.020 1 - 418 37 GLN HB2 H 2.14 0.020 2 - 419 37 GLN HB3 H 1.98 0.020 2 - 420 37 GLN HE21 H 7.26 0.002 2 - 421 37 GLN HE22 H 6.59 0.004 2 - 422 37 GLN HG2 H 2.35 0.020 2 - 423 37 GLN HG3 H 2.42 0.020 2 - 424 37 GLN C C 173.59 0.009 1 - 425 37 GLN CA C 54.09 0.089 1 - 426 37 GLN CB C 32.38 0.083 1 - 427 37 GLN CG C 34.02 0.200 1 - 428 37 GLN N N 122.60 0.200 1 - 429 37 GLN NE2 N 110.26 0.200 1 - 430 38 ILE H H 9.43 0.006 1 - 431 38 ILE HA H 4.72 0.020 1 - 432 38 ILE HB H 1.83 0.020 1 - 433 38 ILE HD1 H 0.67 0.020 1 - 434 38 ILE HG12 H 1.41 0.020 2 - 435 38 ILE HG13 H 0.93 0.020 2 - 436 38 ILE HG2 H 0.63 0.020 1 - 437 38 ILE C C 174.56 0.016 1 - 438 38 ILE CA C 60.04 0.200 1 - 439 38 ILE CB C 38.82 0.200 1 - 440 38 ILE CD1 C 14.27 0.200 1 - 441 38 ILE CG1 C 27.51 0.041 1 - 442 38 ILE CG2 C 18.69 0.200 1 - 443 38 ILE N N 124.03 0.200 1 - 444 39 VAL H H 8.87 0.003 1 - 445 39 VAL HA H 5.03 0.020 1 - 446 39 VAL HB H 1.88 0.020 1 - 447 39 VAL HG1 H 0.84 0.020 2 - 448 39 VAL HG2 H 0.84 0.020 2 - 449 39 VAL C C 174.78 0.012 1 - 450 39 VAL CA C 60.03 0.200 1 - 451 39 VAL CB C 34.69 0.200 1 - 452 39 VAL CG1 C 20.71 0.200 1 - 453 39 VAL N N 123.77 0.200 1 - 454 40 ALA H H 9.30 0.005 1 - 455 40 ALA HA H 5.29 0.020 1 - 456 40 ALA HB H 1.29 0.020 1 - 457 40 ALA C C 175.97 0.007 1 - 458 40 ALA CA C 50.02 0.200 1 - 459 40 ALA CB C 23.99 0.200 1 - 460 40 ALA N N 125.89 0.200 1 - 461 41 ARG H H 8.39 0.004 1 - 462 41 ARG HA H 5.12 0.005 1 - 463 41 ARG HB2 H 1.64 0.020 2 - 464 41 ARG HB3 H 1.55 0.020 2 - 465 41 ARG HD2 H 3.06 0.020 2 - 466 41 ARG HD3 H 3.06 0.020 2 - 467 41 ARG HG2 H 1.53 0.020 2 - 468 41 ARG HG3 H 1.58 0.020 2 - 469 41 ARG C C 176.20 0.007 1 - 470 41 ARG CA C 53.82 0.200 1 - 471 41 ARG CB C 32.23 0.159 1 - 472 41 ARG CD C 43.06 0.200 1 - 473 41 ARG CG C 27.56 0.036 1 - 474 41 ARG N N 118.32 0.200 1 - 475 42 LEU H H 9.01 0.005 1 - 476 42 LEU HA H 4.93 0.020 1 - 477 42 LEU HB2 H 1.74 0.020 2 - 478 42 LEU HB3 H 2.17 0.020 2 - 479 42 LEU HD1 H 0.98 0.020 2 - 480 42 LEU HD2 H 0.76 0.020 2 - 481 42 LEU HG H 1.79 0.020 1 - 482 42 LEU C C 178.38 0.003 1 - 483 42 LEU CA C 54.25 0.200 1 - 484 42 LEU CB C 41.42 0.200 1 - 485 42 LEU CD1 C 25.93 0.200 1 - 486 42 LEU CD2 C 22.95 0.100 1 - 487 42 LEU CG C 27.03 0.004 1 - 488 42 LEU N N 125.09 0.200 1 - 489 43 LYS H H 8.47 0.003 1 - 490 43 LYS HA H 3.82 0.020 1 - 491 43 LYS HB2 H 1.83 0.020 2 - 492 43 LYS HB3 H 1.67 0.020 2 - 493 43 LYS HD2 H 1.68 0.006 2 - 494 43 LYS HD3 H 1.68 0.006 2 - 495 43 LYS HE2 H 2.93 0.020 2 - 496 43 LYS HE3 H 2.89 0.020 2 - 497 43 LYS HG2 H 1.24 0.020 2 - 498 43 LYS HG3 H 1.15 0.020 2 - 499 43 LYS CA C 59.26 0.200 1 - 500 43 LYS CB C 33.37 0.200 1 - 501 43 LYS CD C 29.81 0.200 1 - 502 43 LYS CE C 42.25 0.200 1 - 503 43 LYS CG C 26.86 0.051 1 - 504 43 LYS N N 119.81 0.200 1 - 505 44 ASN H H 8.66 0.020 1 - 506 44 ASN HA H 4.43 0.020 1 - 507 44 ASN HB2 H 2.91 0.004 2 - 508 44 ASN HB3 H 2.80 0.002 2 - 509 44 ASN HD21 H 7.59 0.020 2 - 510 44 ASN HD22 H 6.80 0.020 2 - 511 44 ASN C C 175.98 0.200 1 - 512 44 ASN CA C 55.38 0.200 1 - 513 44 ASN CB C 37.43 0.001 1 - 514 44 ASN ND2 N 112.40 0.200 1 - 515 45 ASN H H 7.57 0.020 1 - 516 45 ASN HA H 4.65 0.020 1 - 517 45 ASN HB2 H 2.73 0.005 2 - 518 45 ASN HB3 H 2.96 0.005 2 - 519 45 ASN HD21 H 7.46 0.005 2 - 520 45 ASN HD22 H 6.53 0.002 2 - 521 45 ASN C C 175.47 0.200 1 - 522 45 ASN CA C 52.69 0.200 1 - 523 45 ASN CB C 39.13 0.076 1 - 524 45 ASN N N 114.60 0.200 1 - 525 45 ASN ND2 N 109.98 0.094 1 - 526 46 ASN H H 8.01 0.006 1 - 527 46 ASN HA H 4.65 0.008 1 - 528 46 ASN HB2 H 3.09 0.020 2 - 529 46 ASN HB3 H 2.67 0.020 2 - 530 46 ASN HD21 H 7.57 0.020 2 - 531 46 ASN HD22 H 6.87 0.008 2 - 532 46 ASN C C 174.82 0.010 1 - 533 46 ASN CA C 54.41 0.200 1 - 534 46 ASN CB C 39.01 0.041 1 - 535 46 ASN N N 115.74 0.200 1 - 536 46 ASN ND2 N 113.09 0.200 1 - 537 47 ARG H H 7.92 0.002 1 - 538 47 ARG HA H 4.21 0.020 1 - 539 47 ARG HB2 H 1.68 0.001 2 - 540 47 ARG HB3 H 1.73 0.020 2 - 541 47 ARG HD2 H 3.18 0.020 2 - 542 47 ARG HD3 H 3.10 0.020 2 - 543 47 ARG HG2 H 1.57 0.005 2 - 544 47 ARG HG3 H 1.57 0.005 2 - 545 47 ARG C C 175.73 0.200 1 - 546 47 ARG CA C 57.01 0.200 1 - 547 47 ARG CB C 31.71 0.060 1 - 548 47 ARG CD C 43.74 0.003 1 - 549 47 ARG CG C 27.69 0.200 1 - 550 47 ARG N N 119.34 0.200 1 - 551 48 GLN H H 8.62 0.003 1 - 552 48 GLN HA H 5.21 0.020 1 - 553 48 GLN HB2 H 1.96 0.020 2 - 554 48 GLN HB3 H 1.84 0.020 2 - 555 48 GLN HE21 H 7.48 0.020 2 - 556 48 GLN HE22 H 6.82 0.007 2 - 557 48 GLN HG2 H 2.08 0.002 2 - 558 48 GLN HG3 H 2.18 0.020 2 - 559 48 GLN C C 175.71 0.007 1 - 560 48 GLN CA C 55.38 0.200 1 - 561 48 GLN CB C 30.88 0.043 1 - 562 48 GLN CG C 35.32 0.200 1 - 563 48 GLN N N 122.35 0.200 1 - 564 48 GLN NE2 N 111.66 0.200 1 - 565 49 VAL H H 9.01 0.004 1 - 566 49 VAL HA H 4.75 0.004 1 - 567 49 VAL HB H 2.14 0.020 1 - 568 49 VAL HG1 H 0.87 0.020 2 - 569 49 VAL HG2 H 0.77 0.020 2 - 570 49 VAL C C 174.57 0.002 1 - 571 49 VAL CA C 59.19 0.200 1 - 572 49 VAL CB C 35.77 0.200 1 - 573 49 VAL CG1 C 21.71 0.200 1 - 574 49 VAL CG2 C 18.80 0.200 1 - 575 49 VAL N N 118.68 0.200 1 - 576 50 CYS H H 8.85 0.020 1 - 577 50 CYS HA H 5.61 0.020 1 - 578 50 CYS HB2 H 3.69 0.020 2 - 579 50 CYS HB3 H 2.98 0.005 2 - 580 50 CYS C C 174.48 0.005 1 - 581 50 CYS CA C 56.30 0.200 1 - 582 50 CYS CB C 44.62 0.064 1 - 583 50 CYS N N 120.16 0.200 1 - 584 51 ILE H H 8.66 0.020 1 - 585 51 ILE HA H 4.46 0.020 1 - 586 51 ILE HB H 1.47 0.020 1 - 587 51 ILE HD1 H 0.64 0.020 1 - 588 51 ILE HG12 H 1.26 0.020 2 - 589 51 ILE HG13 H 1.05 0.020 2 - 590 51 ILE HG2 H 0.67 0.020 1 - 591 51 ILE C C 174.15 0.036 1 - 592 51 ILE CA C 59.59 0.200 1 - 593 51 ILE CB C 39.53 0.200 1 - 594 51 ILE CD1 C 13.07 0.200 1 - 595 51 ILE CG1 C 27.39 0.012 1 - 596 51 ILE CG2 C 18.21 0.200 1 - 597 51 ILE N N 122.06 0.200 1 - 598 52 ASP H H 7.75 0.005 1 - 599 52 ASP HA H 3.65 0.020 1 - 600 52 ASP HB2 H 2.20 0.020 2 - 601 52 ASP HB3 H 2.63 0.020 2 - 602 52 ASP CA C 51.50 0.200 1 - 603 52 ASP CB C 42.31 0.020 1 - 604 52 ASP N N 125.72 0.200 1 - 605 53 PRO HA H 3.99 0.020 1 - 606 53 PRO HB2 H 1.92 0.020 2 - 607 53 PRO HB3 H 1.77 0.020 2 - 608 53 PRO HD2 H 3.31 0.020 2 - 609 53 PRO HD3 H 3.61 0.020 2 - 610 53 PRO HG2 H 1.78 0.020 2 - 611 53 PRO HG3 H 1.73 0.020 2 - 612 53 PRO C C 176.29 0.200 1 - 613 53 PRO CA C 63.47 0.200 1 - 614 53 PRO CB C 32.19 0.026 1 - 615 53 PRO CD C 50.85 0.200 1 - 616 53 PRO CG C 27.23 0.003 1 - 617 54 LYS H H 8.05 0.020 1 - 618 54 LYS HA H 3.95 0.020 1 - 619 54 LYS HB2 H 1.68 0.001 2 - 620 54 LYS HB3 H 1.68 0.001 2 - 621 54 LYS HD2 H 1.61 0.020 2 - 622 54 LYS HD3 H 1.61 0.020 2 - 623 54 LYS HE2 H 2.94 0.020 2 - 624 54 LYS HE3 H 2.94 0.020 2 - 625 54 LYS HG2 H 1.28 0.002 2 - 626 54 LYS HG3 H 1.28 0.002 2 - 627 54 LYS C C 177.88 0.002 1 - 628 54 LYS CA C 56.11 0.200 1 - 629 54 LYS CB C 31.60 0.070 1 - 630 54 LYS CD C 28.68 0.200 1 - 631 54 LYS CE C 41.40 0.200 1 - 632 54 LYS CG C 24.96 0.200 1 - 633 54 LYS N N 114.49 0.200 1 - 634 55 LEU H H 7.17 0.005 1 - 635 55 LEU HA H 4.02 0.002 1 - 636 55 LEU HB2 H 1.03 0.020 2 - 637 55 LEU HB3 H 1.23 0.020 2 - 638 55 LEU HD1 H 1.01 0.020 2 - 639 55 LEU HD2 H 0.98 0.020 2 - 640 55 LEU HG H 1.76 0.020 1 - 641 55 LEU C C 179.23 0.010 1 - 642 55 LEU CA C 55.70 0.200 1 - 643 55 LEU CB C 41.66 0.200 1 - 644 55 LEU CD1 C 25.61 0.200 1 - 645 55 LEU CD2 C 23.31 0.200 1 - 646 55 LEU CG C 27.10 0.087 1 - 647 55 LEU N N 120.25 0.200 1 - 648 56 LYS H H 8.75 0.006 1 - 649 56 LYS HA H 3.90 0.020 1 - 650 56 LYS HB2 H 1.97 0.005 2 - 651 56 LYS HB3 H 1.97 0.005 2 - 652 56 LYS HD2 H 1.74 0.020 2 - 653 56 LYS HD3 H 1.74 0.020 2 - 654 56 LYS HE2 H 3.02 0.002 2 - 655 56 LYS HE3 H 3.02 0.002 2 - 656 56 LYS HG2 H 1.55 0.003 2 - 657 56 LYS HG3 H 1.48 0.020 2 - 658 56 LYS C C 179.17 0.007 1 - 659 56 LYS CA C 60.24 0.200 1 - 660 56 LYS CB C 32.02 0.200 1 - 661 56 LYS CD C 29.01 0.200 1 - 662 56 LYS CE C 42.25 0.200 1 - 663 56 LYS CG C 24.96 0.200 1 - 664 56 LYS N N 124.77 0.200 1 - 665 57 TRP H H 7.89 0.002 1 - 666 57 TRP HA H 4.61 0.020 1 - 667 57 TRP HB2 H 3.60 0.020 2 - 668 57 TRP HB3 H 3.27 0.020 2 - 669 57 TRP HD1 H 7.68 0.002 1 - 670 57 TRP HE1 H 10.32 0.020 1 - 671 57 TRP HE3 H 6.58 0.020 1 - 672 57 TRP HH2 H 6.64 0.020 1 - 673 57 TRP HZ2 H 6.94 0.020 1 - 674 57 TRP HZ3 H 7.33 0.020 1 - 675 57 TRP C C 178.65 0.004 1 - 676 57 TRP CA C 58.31 0.200 1 - 677 57 TRP CB C 27.88 0.200 1 - 678 57 TRP CD1 C 128.33 0.200 1 - 679 57 TRP CE3 C 121.64 0.200 1 - 680 57 TRP CH2 C 123.73 0.200 1 - 681 57 TRP CZ2 C 113.64 0.200 1 - 682 57 TRP CZ3 C 120.94 0.200 1 - 683 57 TRP N N 113.18 0.200 1 - 684 57 TRP NE1 N 130.63 0.200 1 - 685 58 ILE H H 6.30 0.003 1 - 686 58 ILE HA H 3.63 0.020 1 - 687 58 ILE HB H 1.25 0.020 1 - 688 58 ILE HD1 H 0.11 0.020 1 - 689 58 ILE HG12 H 0.60 0.020 2 - 690 58 ILE HG13 H -0.03 0.020 2 - 691 58 ILE HG2 H 0.56 0.020 1 - 692 58 ILE C C 177.12 0.002 1 - 693 58 ILE CA C 61.53 0.200 1 - 694 58 ILE CB C 35.97 0.200 1 - 695 58 ILE CD1 C 11.88 0.200 1 - 696 58 ILE CG1 C 27.55 0.200 1 - 697 58 ILE CG2 C 17.69 0.200 1 - 698 58 ILE N N 122.59 0.200 1 - 699 59 GLN H H 7.65 0.004 1 - 700 59 GLN HA H 3.81 0.020 1 - 701 59 GLN HB2 H 2.14 0.020 2 - 702 59 GLN HB3 H 2.14 0.020 2 - 703 59 GLN HE21 H 7.55 0.005 2 - 704 59 GLN HE22 H 6.75 0.001 2 - 705 59 GLN HG2 H 2.39 0.004 2 - 706 59 GLN HG3 H 2.31 0.020 2 - 707 59 GLN C C 178.95 0.009 1 - 708 59 GLN CA C 59.59 0.200 1 - 709 59 GLN CB C 27.89 0.200 1 - 710 59 GLN CG C 34.02 0.200 1 - 711 59 GLN N N 120.17 0.200 1 - 712 59 GLN NE2 N 112.91 0.200 1 - 713 60 GLU H H 8.06 0.006 1 - 714 60 GLU HA H 4.08 0.020 1 - 715 60 GLU HB2 H 2.17 0.020 2 - 716 60 GLU HB3 H 2.07 0.020 2 - 717 60 GLU HG2 H 2.42 0.020 2 - 718 60 GLU HG3 H 2.24 0.007 2 - 719 60 GLU C C 178.55 0.015 1 - 720 60 GLU CA C 59.07 0.200 1 - 721 60 GLU CB C 29.82 0.200 1 - 722 60 GLU CG C 36.61 0.200 1 - 723 60 GLU N N 117.30 0.200 1 - 724 61 TYR H H 8.00 0.020 1 - 725 61 TYR HA H 4.22 0.020 1 - 726 61 TYR HB2 H 3.34 0.020 2 - 727 61 TYR HB3 H 3.24 0.020 2 - 728 61 TYR HD1 H 7.06 0.003 1 - 729 61 TYR HD2 H 7.06 0.003 1 - 730 61 TYR HE1 H 6.78 0.007 1 - 731 61 TYR HE2 H 6.78 0.007 1 - 732 61 TYR C C 178.17 0.200 1 - 733 61 TYR CA C 61.20 0.200 1 - 734 61 TYR CB C 38.88 0.200 1 - 735 61 TYR CD1 C 132.88 0.200 1 - 736 61 TYR CE1 C 118.25 0.200 1 - 737 61 TYR N N 120.07 0.200 1 - 738 62 LEU H H 8.46 0.004 1 - 739 62 LEU HA H 3.85 0.020 1 - 740 62 LEU HB2 H 1.90 0.020 2 - 741 62 LEU HB3 H 1.42 0.020 2 - 742 62 LEU HD1 H 0.79 0.020 2 - 743 62 LEU HD2 H 0.77 0.020 2 - 744 62 LEU HG H 1.89 0.020 1 - 745 62 LEU C C 178.69 0.003 1 - 746 62 LEU CA C 57.54 0.200 1 - 747 62 LEU CB C 41.79 0.200 1 - 748 62 LEU CD1 C 23.16 0.200 1 - 749 62 LEU CD2 C 25.81 0.200 1 - 750 62 LEU CG C 26.91 0.200 1 - 751 62 LEU N N 118.38 0.200 1 - 752 63 GLU H H 7.85 0.009 1 - 753 63 GLU HA H 3.97 0.020 1 - 754 63 GLU HB2 H 2.13 0.006 2 - 755 63 GLU HB3 H 2.06 0.002 2 - 756 63 GLU HG2 H 2.40 0.020 2 - 757 63 GLU HG3 H 2.30 0.020 2 - 758 63 GLU C C 178.46 0.009 1 - 759 63 GLU CA C 59.07 0.200 1 - 760 63 GLU CB C 29.64 0.047 1 - 761 63 GLU CG C 36.42 0.200 1 - 762 63 GLU N N 117.63 0.200 1 - 763 64 LYS H H 7.65 0.005 1 - 764 64 LYS HA H 4.16 0.020 1 - 765 64 LYS HB2 H 1.82 0.020 2 - 766 64 LYS HB3 H 1.82 0.020 2 - 767 64 LYS HD2 H 1.65 0.020 2 - 768 64 LYS HD3 H 1.65 0.020 2 - 769 64 LYS HE2 H 2.97 0.003 2 - 770 64 LYS HE3 H 2.97 0.003 2 - 771 64 LYS HG2 H 1.43 0.020 2 - 772 64 LYS HG3 H 1.53 0.020 2 - 773 64 LYS C C 177.95 0.005 1 - 774 64 LYS CA C 57.74 0.062 1 - 775 64 LYS CB C 32.54 0.200 1 - 776 64 LYS CD C 29.17 0.200 1 - 777 64 LYS CE C 42.26 0.200 1 - 778 64 LYS CG C 25.26 0.026 1 - 779 64 LYS N N 116.96 0.200 1 - 780 65 ALA H H 8.00 0.006 1 - 781 65 ALA HA H 4.07 0.020 1 - 782 65 ALA HB H 1.17 0.020 1 - 783 65 ALA C C 178.64 0.200 1 - 784 65 ALA CA C 53.71 0.200 1 - 785 65 ALA CB C 19.00 0.200 1 - 786 65 ALA N N 120.55 0.200 1 - 787 66 LEU H H 7.79 0.002 1 - 788 66 LEU HA H 4.27 0.005 1 - 789 66 LEU HB2 H 1.71 0.020 2 - 790 66 LEU HB3 H 1.56 0.020 2 - 791 66 LEU HD1 H 0.78 0.001 2 - 792 66 LEU HD2 H 0.78 0.001 2 - 793 66 LEU HG H 1.71 0.020 1 - 794 66 LEU CA C 55.52 0.200 1 - 795 66 LEU CB C 42.25 0.160 1 - 796 66 LEU CD1 C 23.66 0.200 1 - 797 66 LEU CG C 27.10 0.200 1 - 798 66 LEU N N 116.21 0.200 1 - 799 67 ASN H H 7.91 0.020 1 - 800 67 ASN HA H 4.80 0.020 1 - 801 67 ASN HB2 H 2.86 0.020 2 - 802 67 ASN HB3 H 2.75 0.020 2 - 803 67 ASN HD21 H 7.71 0.020 2 - 804 67 ASN HD22 H 7.07 0.020 2 - 805 67 ASN C C 174.05 0.200 1 - 806 67 ASN CA C 53.36 0.106 1 - 807 67 ASN CB C 39.52 0.200 1 - 808 67 ASN N N 117.63 0.200 1 - 809 67 ASN ND2 N 113.41 0.009 1 - 810 68 LYS H H 7.69 0.005 1 - 811 68 LYS HA H 4.16 0.020 1 - 812 68 LYS HB2 H 1.82 0.020 2 - 813 68 LYS HB3 H 1.73 0.020 2 - 814 68 LYS HD2 H 1.66 0.020 2 - 815 68 LYS HD3 H 1.66 0.020 2 - 816 68 LYS HE2 H 2.95 0.020 2 - 817 68 LYS HE3 H 2.95 0.020 2 - 818 68 LYS HG2 H 1.39 0.020 2 - 819 68 LYS HG3 H 1.39 0.020 2 - 820 68 LYS C C 181.40 0.200 1 - 821 68 LYS CA C 57.82 0.052 1 - 822 68 LYS CB C 33.70 0.006 1 - 823 68 LYS CD C 29.17 0.200 1 - 824 68 LYS CE C 42.25 0.200 1 - 825 68 LYS CG C 24.74 0.200 1 - 826 68 LYS N N 125.50 0.200 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr16146.str.corr b/train_model/shifts/bmr16146.str.corr deleted file mode 100644 index 2cc82c8..0000000 --- a/train_model/shifts/bmr16146.str.corr +++ /dev/null @@ -1,1554 +0,0 @@ -data_16146 - -#Corrected using PDB structure: 1ENFA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 70 N CA 59.31 53.36 -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 82 C CB 37.17 43.78 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -#162 G H 10.87 8.39 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A 0.02 0.73 N/A 0.35 -0.00 -# -#bmr16146.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr16146.str file): -#HA CA CB CO N HN -#N/A +0.37 +0.37 N/A +0.35 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A +/-0.10 +/-0.14 N/A +/-0.22 +/-0.05 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A 0.956 0.992 N/A 0.879 0.710 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A 0.708 0.934 N/A 1.555 0.321 -# -#*Note: CA and CB offsets differences were greater than 0.5ppm, -# Please check for possible misassignment or deuterate effects - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Backbone resonance assignment of Staphylococcal Enterotoxin H -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Saline Maria . . - 2 Orekhov Vladislav . . - 3 Lindkvist-Petersson Karin . . - 4 Karlsson Goran B. . - - stop_ - - _BMRB_accession_number 16146 - _BMRB_flat_file_name bmr16146.str - _Entry_type new - _Submission_date 2009-01-29 - _Accession_date 2009-01-29 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details . - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 207 - '13C chemical shifts' 396 - '15N chemical shifts' 207 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2009-11-23 original author . - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title 'Backbone resonance assignment of Staphylococcal Enterotoxin H.' - _Citation_status published - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID 19888679 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Saline Maria . . - 2 Orekhov Vladislav . . - 3 Lindkvist-Petersson Karin . . - 4 Karlsson B G. . - - stop_ - - _Journal_abbreviation 'Biomol. NMR Assignments' - _Journal_name_full 'Biomolecular NMR assignments' - _Journal_volume . - _Journal_issue . - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first . - _Page_last . - _Year 2009 - _Details . - - loop_ - _Keyword - - 'Backbone assignment' - Superantigen - 'T-cell activation' - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name SEH - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - SEH $SEH - - stop_ - - _System_molecular_weight 25143.2 - _System_physical_state native - _System_oligomer_state ? - _System_paramagnetic no - _System_thiol_state . - - loop_ - _Biological_function - - 'Activation of T-cells' - - stop_ - - _Database_query_date . - _Details 'STAPHYLOCOCCAL ENTEROTOXIN H, a protein in the Superantigen group.' - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_SEH - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common SEH - _Molecular_mass 25143.2 - _Mol_thiol_state 'all disulfide bound' - _Details . - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 217 - _Mol_residue_sequence -; -EDLHDKSELTDLALANAYGQ -YNHPFIKENIKSDEISGEKD -LIFRNQGDSGNDLRVKFATA -DLAQKFKNKNVDIYGASFYY -KCEKISENISECLYGGTTLN -SEKLAQERVIGANVWVDGIQ -KETELIRTNKKNVTLQELDI -KIRKILSDKYKIYYKDSEIS -KGLIEFDMKTPRDYSFDIYD -LKGENDYEIDKIYEDNKTLK -SDDISHIDVNLYTKKKV -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 GLU 2 ASP 3 LEU 4 HIS 5 ASP - 6 LYS 7 SER 8 GLU 9 LEU 10 THR - 11 ASP 12 LEU 13 ALA 14 LEU 15 ALA - 16 ASN 17 ALA 18 TYR 19 GLY 20 GLN - 21 TYR 22 ASN 23 HIS 24 PRO 25 PHE - 26 ILE 27 LYS 28 GLU 29 ASN 30 ILE - 31 LYS 32 SER 33 ASP 34 GLU 35 ILE - 36 SER 37 GLY 38 GLU 39 LYS 40 ASP - 41 LEU 42 ILE 43 PHE 44 ARG 45 ASN - 46 GLN 47 GLY 48 ASP 49 SER 50 GLY - 51 ASN 52 ASP 53 LEU 54 ARG 55 VAL - 56 LYS 57 PHE 58 ALA 59 THR 60 ALA - 61 ASP 62 LEU 63 ALA 64 GLN 65 LYS - 66 PHE 67 LYS 68 ASN 69 LYS 70 ASN - 71 VAL 72 ASP 73 ILE 74 TYR 75 GLY - 76 ALA 77 SER 78 PHE 79 TYR 80 TYR - 81 LYS 82 CYS 83 GLU 84 LYS 85 ILE - 86 SER 87 GLU 88 ASN 89 ILE 90 SER - 91 GLU 92 CYS 93 LEU 94 TYR 95 GLY - 96 GLY 97 THR 98 THR 99 LEU 100 ASN - 101 SER 102 GLU 103 LYS 104 LEU 105 ALA - 106 GLN 107 GLU 108 ARG 109 VAL 110 ILE - 111 GLY 112 ALA 113 ASN 114 VAL 115 TRP - 116 VAL 117 ASP 118 GLY 119 ILE 120 GLN - 121 LYS 122 GLU 123 THR 124 GLU 125 LEU - 126 ILE 127 ARG 128 THR 129 ASN 130 LYS - 131 LYS 132 ASN 133 VAL 134 THR 135 LEU - 136 GLN 137 GLU 138 LEU 139 ASP 140 ILE - 141 LYS 142 ILE 143 ARG 144 LYS 145 ILE - 146 LEU 147 SER 148 ASP 149 LYS 150 TYR - 151 LYS 152 ILE 153 TYR 154 TYR 155 LYS - 156 ASP 157 SER 158 GLU 159 ILE 160 SER - 161 LYS 162 GLY 163 LEU 164 ILE 165 GLU - 166 PHE 167 ASP 168 MET 169 LYS 170 THR - 171 PRO 172 ARG 173 ASP 174 TYR 175 SER - 176 PHE 177 ASP 178 ILE 179 TYR 180 ASP - 181 LEU 182 LYS 183 GLY 184 GLU 185 ASN - 186 ASP 187 TYR 188 GLU 189 ILE 190 ASP - 191 LYS 192 ILE 193 TYR 194 GLU 195 ASP - 196 ASN 197 LYS 198 THR 199 LEU 200 LYS - 201 SER 202 ASP 203 ASP 204 ILE 205 SER - 206 HIS 207 ILE 208 ASP 209 VAL 210 ASN - 211 LEU 212 TYR 213 THR 214 LYS 215 LYS - 216 LYS 217 VAL - - stop_ - - _Sequence_homology_query_date . - _Sequence_homology_query_revised_last_date . - -save_ - - - ######################################## - # Molecular bond linkage definitions # - ######################################## - -save_crosslink_bonds - _Saveframe_category crosslink_bonds - - - loop_ - _Bond_order - _Bond_type - _Atom_one_mol_system_component_name - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_atom_name - _Atom_two_mol_system_component_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_atom_name - - single disulfide SEH 82 CYS SG SEH 92 CYS SG - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - _Strain - - $SEH 'Staphylococcus aureus' 1280 Bacteria . Staphylococcus aureus UL635 - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $SEH 'recombinant technology' . Escherichia coli UL635 PLR16 - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details '3 mm shigemi tube; 100 uL' - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $SEH 0.8 mM '[U-100% 13C; U-100% 15N; 80% 2H]' - 'ammonium acetate' 300 mM 'natural abundance' - 'sodium chloride' 150 mM 'natural abundance' - - stop_ - -save_ - - -save_sample_2 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $SEH 1.6 mM '[U-100% 13C; U-100% 15N]' - TRIS 20 uM 'natural abundance' - 'sodium chloride' 150 uM 'natural abundance' - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_CCPN - _Saveframe_category software - - _Name CCPN - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - CCPN . http://www.ccpn.ac.uk/ - - stop_ - - loop_ - _Task - - 'chemical shift assignment' - - stop_ - - _Details CCPN - -save_ - - -save_NMRDraw - _Saveframe_category software - - _Name NMRDraw - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . http://spin.niddk.nih.gov/NMRPipe/ - - stop_ - - loop_ - _Task - - processing - - stop_ - - _Details . - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model INOVA - _Field_strength 900 - _Details 'with a coldprobe' - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_2D_1H-15N_HSQC_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $sample_1 - -save_ - - -save_3D_CBCA(CO)NH_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D CBCA(CO)NH' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCA_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCA' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCACB_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCACB' - _Sample_label $sample_1 - -save_ - - -save_3D_HN(CO)CA_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HN(CO)CA' - _Sample_label $sample_1 - -save_ - - -save_3D_1H-15N_NOESY_6 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 1H-15N NOESY' - _Sample_label $sample_2 - -save_ - - -save_3D_1H-15N_TOCSY_7 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 1H-15N TOCSY' - _Sample_label $sample_2 - -save_ - - -save_2D_1H-15N_HSQC_8 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $sample_2 - -save_ - - -save_3D_HNCA_9 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCA' - _Sample_label $sample_2 - -save_ - - -save_3D_HNCACB_10 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCACB' - _Sample_label $sample_2 - -save_ - - -save_3D_HN(CO)CA_11 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HN(CO)CA' - _Sample_label $sample_2 - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 313 . K - pH 6.8 . pH - pressure 1 . atm - 'ionic strength' 150 . mM - - stop_ - -save_ - - -save_sample_conditions_2 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 7.0 . pH - temperature 313 . K - 'ionic strength' 150 . mM - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 - DSS C 13 'methyl protons' ppm 0.00 n/a indirect . . . 0.251449530 - DSS N 15 'methyl protons' ppm 0.00 n/a indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# The values other than 1 are used for those atoms with different # -# chemical shifts that cannot be assigned to stereospecific atoms # -# or to specific residues or chains. # -# # -# Index Value Definition # -# # -# 1 Unique (including isolated methyl protons, # -# geminal atoms, and geminal methyl # -# groups with identical chemical shifts) # -# (e.g. ILE HD11, HD12, HD13 protons) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups (e.g. ASP HB2 and HB3 # -# protons, LEU CD1 and CD2 carbons, or # -# LEU HD11, HD12, HD13 and HD21, HD22, # -# HD23 methyl protons) # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. TYR HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. LYS HG and # -# HD protons or TRP HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # -# 6 Intermolecular ambiguities (e.g. ASP 31 CA # -# in monomer 1 and ASP 31 CA in monomer 2 # -# of an asymmetrical homodimer, duplex # -# DNA assignments, or other assignments # -# that may apply to atoms in one or more # -# molecule in the molecular assembly) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Software_label - - $CCPN - - stop_ - - loop_ - _Experiment_label - - '2D 1H-15N HSQC' - '3D HNCA' - '3D HNCACB' - '3D HN(CO)CA' - '3D 1H-15N NOESY' - '3D 1H-15N TOCSY' - - stop_ - - loop_ - _Sample_label - - $sample_1 - $sample_2 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name SEH - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 3 LEU H H 8.07 0.005 1 - 2 3 LEU CB C 41.88 0.05 1 - 3 3 LEU N N 122.07 0.033 1 - 4 4 HIS H H 10.64 0.001 1 - 5 4 HIS CA C 57.10 0.001 1 - 6 4 HIS N N 122.70 0.019 1 - 7 5 ASP H H 8.59 0.001 1 - 8 5 ASP CA C 52.73 0.064 1 - 9 5 ASP CB C 46.31 0.05 1 - 10 5 ASP N N 122.55 0.019 1 - 11 6 LYS H H 9.21 0.002 1 - 12 6 LYS CA C 60.06 0.05 1 - 13 6 LYS CB C 32.11 0.05 1 - 14 6 LYS N N 129.30 0.022 1 - 15 7 SER H H 9.18 0.001 1 - 16 7 SER CA C 60.89 0.05 1 - 17 7 SER CB C 62.90 0.05 1 - 18 7 SER N N 112.90 0.042 1 - 19 8 GLU H H 8.13 0.002 1 - 20 8 GLU CA C 57.29 0.05 1 - 21 8 GLU CB C 33.22 0.05 1 - 22 8 GLU N N 120.76 0.014 1 - 23 9 LEU H H 7.62 0.001 1 - 24 9 LEU CA C 54.19 0.05 1 - 25 9 LEU CB C 42.63 0.05 1 - 26 9 LEU N N 119.26 0.008 1 - 27 10 THR H H 8.19 0.002 1 - 28 10 THR CA C 60.86 0.065 1 - 29 10 THR CB C 70.89 0.05 1 - 30 10 THR N N 112.29 0.033 1 - 31 11 ASP H H 8.65 0.001 1 - 32 11 ASP CA C 57.61 0.05 1 - 33 11 ASP CB C 39.51 0.05 1 - 34 11 ASP N N 120.37 0.024 1 - 35 12 LEU H H 8.09 0.002 1 - 36 12 LEU CA C 57.71 0.05 1 - 37 12 LEU CB C 41.47 0.05 1 - 38 12 LEU N N 121.24 0.030 1 - 39 13 ALA H H 7.90 0.001 1 - 40 13 ALA CA C 55.31 0.05 1 - 41 13 ALA CB C 18.73 0.05 1 - 42 13 ALA N N 122.06 0.022 1 - 43 14 LEU H H 7.86 0.001 1 - 44 14 LEU CA C 58.29 0.05 1 - 45 14 LEU CB C 41.57 0.05 1 - 46 14 LEU N N 115.37 0.012 1 - 47 15 ALA H H 8.07 0.002 1 - 48 15 ALA CA C 54.98 0.052 1 - 49 15 ALA CB C 17.83 0.05 1 - 50 15 ALA N N 120.84 0.003 1 - 51 16 ASN H H 8.96 0.001 1 - 52 16 ASN CA C 55.08 0.05 1 - 53 16 ASN CB C 36.38 0.05 1 - 54 16 ASN N N 120.36 0.036 1 - 55 17 ALA H H 8.84 0.009 1 - 56 17 ALA CA C 56.09 0.172 1 - 58 17 ALA N N 126.17 0.188 1 - 59 18 TYR H H 8.54 0.001 1 - 60 18 TYR CA C 62.87 0.027 1 - 61 18 TYR CB C 37.66 0.05 1 - 62 18 TYR N N 116.37 0.011 1 - 63 19 GLY H H 8.41 0.002 1 - 64 19 GLY CA C 47.64 0.05 1 - 65 19 GLY N N 105.56 0.03 1 - 66 20 GLN H H 8.35 0.002 1 - 67 20 GLN CA C 57.52 0.05 1 - 68 20 GLN CB C 28.56 0.05 1 - 69 20 GLN N N 119.54 0.03 1 - 70 21 TYR H H 7.61 0.001 1 - 71 21 TYR CA C 61.45 0.05 1 - 72 21 TYR CB C 36.60 0.05 1 - 73 21 TYR N N 113.05 0.003 1 - 74 22 ASN H H 7.21 0.002 1 - 75 22 ASN CA C 54.45 0.05 1 - 76 22 ASN CB C 40.24 0.05 1 - 78 23 HIS H H 7.27 0.001 1 - 79 23 HIS CA C 53.96 0.05 1 - 80 23 HIS CB C 29.08 0.05 1 - 81 23 HIS N N 116.08 0.010 1 - 82 24 PRO CA C 63.21 0.05 1 - 83 24 PRO CB C 31.82 0.05 1 - 84 25 PHE H H 9.39 0.002 1 - 85 25 PHE CA C 58.43 0.05 1 - 86 25 PHE CB C 39.30 0.05 1 - 87 25 PHE N N 124.99 0.018 1 - 88 26 ILE H H 6.84 0.001 1 - 89 26 ILE CA C 59.60 0.05 1 - 90 26 ILE CB C 40.83 0.05 1 - 91 26 ILE N N 125.37 0.013 1 - 92 27 LYS H H 8.47 0.001 1 - 93 27 LYS CA C 56.38 0.05 1 - 94 27 LYS CB C 36.08 0.05 1 - 95 27 LYS N N 127.42 0.012 1 - 96 28 GLU H H 8.30 0.001 1 - 97 28 GLU CA C 55.22 0.05 1 - 98 28 GLU CB C 32.12 0.05 1 - 99 28 GLU N N 122.85 0.004 1 - 100 29 ASN H H 9.06 0.001 1 - 101 29 ASN CA C 53.70 0.05 1 - 102 29 ASN CB C 36.84 0.05 1 - 103 29 ASN N N 122.12 0.021 1 - 104 30 ILE H H 8.84 0.001 1 - 105 30 ILE CA C 60.54 0.05 1 - 106 30 ILE CB C 41.32 0.001 1 - 107 30 ILE N N 114.64 0.015 1 - 108 31 LYS H H 8.34 0.002 1 - 109 31 LYS CA C 56.43 0.031 1 - 111 31 LYS N N 119.08 0.136 1 - 112 32 SER H H 9.84 0.001 1 - 113 32 SER CA C 56.44 0.05 1 - 114 32 SER CB C 63.73 0.05 1 - 115 32 SER N N 123.07 0.021 1 - 116 33 ASP H H 8.65 0.002 1 - 117 33 ASP CA C 52.91 0.05 1 - 118 33 ASP N N 127.64 0.004 1 - 119 34 GLU H H 8.61 0.002 1 - 120 34 GLU CA C 56.08 0.05 1 - 121 34 GLU CB C 32.10 0.05 1 - 122 34 GLU N N 123.62 0.015 1 - 123 35 ILE H H 8.15 0.002 1 - 124 35 ILE CA C 59.03 0.05 1 - 126 35 ILE N N 126.06 0.016 1 - 127 36 SER H H 9.09 0.001 1 - 128 36 SER CA C 56.13 0.05 1 - 129 36 SER CB C 64.22 0.05 1 - 130 36 SER N N 122.69 0.015 1 - 131 37 GLY H H 8.82 0.002 1 - 132 37 GLY CA C 47.13 0.05 1 - 133 37 GLY N N 116.90 0.03 1 - 134 38 GLU H H 8.50 0.001 1 - 135 38 GLU CA C 60.10 0.05 1 - 136 38 GLU CB C 30.31 0.05 1 - 137 38 GLU N N 115.25 0.020 1 - 138 39 LYS H H 7.86 0.001 1 - 139 39 LYS CA C 56.64 0.05 1 - 140 39 LYS CB C 33.82 0.05 1 - 141 39 LYS N N 115.74 0.009 1 - 142 40 ASP H H 7.47 0.001 1 - 143 40 ASP CA C 52.17 0.05 1 - 144 40 ASP CB C 41.11 0.05 1 - 145 40 ASP N N 117.12 0.020 1 - 146 41 LEU H H 9.66 0.002 1 - 147 41 LEU CA C 53.95 0.05 1 - 148 41 LEU CB C 45.76 0.05 1 - 149 41 LEU N N 124.48 0.012 1 - 150 42 ILE H H 8.18 0.001 1 - 151 42 ILE CA C 57.49 0.05 1 - 152 42 ILE CB C 37.05 0.05 1 - 153 42 ILE N N 120.27 0.007 1 - 154 43 PHE H H 9.96 0.001 1 - 155 43 PHE CA C 55.18 0.05 1 - 156 43 PHE CB C 38.24 0.05 1 - 157 43 PHE N N 130.81 0.014 1 - 158 44 ARG H H 8.83 0.006 1 - 159 44 ARG CA C 58.49 0.05 1 - 160 44 ARG CB C 28.65 0.05 1 - 161 44 ARG N N 126.32 0.018 1 - 162 45 ASN H H 9.65 0.001 1 - 163 45 ASN CA C 55.52 0.05 1 - 165 45 ASN N N 115.20 0.021 1 - 166 46 GLN H H 6.95 0.001 1 - 167 46 GLN CA C 56.03 0.05 1 - 168 46 GLN CB C 29.47 0.05 1 - 169 46 GLN N N 115.00 0.015 1 - 170 47 GLY H H 8.87 0.013 1 - 171 47 GLY CA C 43.75 0.05 1 - 172 47 GLY N N 106.86 0.03 1 - 173 48 ASP H H 8.90 0.002 1 - 174 48 ASP CA C 56.58 0.05 1 - 176 48 ASP N N 121.12 0.013 1 - 177 49 SER H H 8.88 0.002 1 - 178 49 SER CA C 58.93 0.040 1 - 179 49 SER CB C 62.17 0.05 1 - 180 49 SER N N 113.86 0.017 1 - 181 50 GLY H H 7.72 0.001 1 - 182 50 GLY CA C 45.04 0.05 1 - 183 50 GLY N N 105.61 0.017 1 - 184 51 ASN H H 7.55 0.001 1 - 185 51 ASN CA C 53.23 0.059 1 - 186 51 ASN CB C 38.57 0.05 1 - 187 51 ASN N N 118.90 0.011 1 - 188 52 ASP H H 8.50 0.001 1 - 189 52 ASP CA C 55.36 0.05 1 - 190 52 ASP CB C 41.80 0.05 1 - 191 52 ASP N N 119.66 0.011 1 - 192 53 LEU H H 7.70 0.001 1 - 193 53 LEU CA C 53.36 0.05 1 - 194 53 LEU CB C 44.96 0.05 1 - 195 53 LEU N N 122.98 0.016 1 - 196 54 ARG H H 9.12 0.003 1 - 197 54 ARG CA C 54.79 0.05 1 - 198 54 ARG CB C 31.69 0.05 1 - 199 54 ARG N N 131.07 0.019 1 - 200 55 VAL H H 8.99 0.001 1 - 201 55 VAL CA C 61.77 0.05 1 - 202 55 VAL CB C 32.14 0.05 1 - 203 55 VAL N N 128.43 0.019 1 - 204 56 LYS H H 8.85 0.001 1 - 205 56 LYS CA C 56.26 0.05 1 - 206 56 LYS CB C 33.19 0.05 1 - 207 56 LYS N N 125.84 0.011 1 - 208 57 PHE H H 8.07 0.001 1 - 209 57 PHE CA C 56.74 0.05 1 - 210 57 PHE CB C 43.08 0.05 1 - 211 57 PHE N N 117.15 0.014 1 - 212 58 ALA H H 8.00 0.001 1 - 213 58 ALA CA C 54.82 0.05 1 - 214 58 ALA CB C 20.28 0.05 1 - 215 58 ALA N N 118.43 0.009 1 - 216 59 THR H H 7.19 0.001 1 - 217 59 THR CA C 58.44 0.05 1 - 218 59 THR CB C 72.82 0.05 1 - 219 59 THR N N 100.61 0.011 1 - 220 60 ALA H H 9.02 0.002 1 - 221 60 ALA CA C 54.50 0.05 1 - 222 60 ALA CB C 18.81 0.05 1 - 223 60 ALA N N 124.35 0.014 1 - 224 61 ASP H H 8.14 0.002 1 - 225 61 ASP CA C 56.86 0.05 1 - 226 61 ASP CB C 40.24 0.05 1 - 227 61 ASP N N 114.67 0.025 1 - 228 62 LEU H H 7.35 0.001 1 - 229 62 LEU CA C 57.62 0.05 1 - 230 62 LEU CB C 41.92 0.05 1 - 231 62 LEU N N 120.59 0.019 1 - 232 63 ALA H H 6.62 0.001 1 - 233 63 ALA CA C 55.38 0.05 1 - 234 63 ALA CB C 17.02 0.05 1 - 235 63 ALA N N 118.69 0.011 1 - 236 64 GLN H H 8.09 0.002 1 - 237 64 GLN CA C 58.36 0.05 1 - 238 64 GLN CB C 27.67 0.05 1 - 239 64 GLN N N 112.07 0.013 1 - 240 65 LYS H H 7.39 0.001 1 - 241 65 LYS CA C 58.55 0.05 1 - 242 65 LYS CB C 31.12 0.05 1 - 243 65 LYS N N 119.30 0.003 1 - 244 66 PHE H H 6.79 0.001 1 - 245 66 PHE CA C 58.30 0.05 1 - 246 66 PHE CB C 39.76 0.05 1 - 247 66 PHE N N 113.39 0.009 1 - 248 67 LYS H H 7.30 0.002 1 - 249 67 LYS CA C 58.22 0.05 1 - 250 67 LYS CB C 32.36 0.05 1 - 251 67 LYS N N 123.85 0.006 1 - 252 68 ASN H H 9.75 0.002 1 - 253 68 ASN CA C 54.76 0.05 1 - 254 68 ASN CB C 38.29 0.05 1 - 255 68 ASN N N 122.23 0.040 1 - 256 69 LYS H H 7.63 0.001 1 - 257 69 LYS CA C 53.63 0.05 1 - 258 69 LYS CB C 33.91 0.05 1 - 259 69 LYS N N 116.10 0.017 1 - 260 70 ASN H H 8.79 0.001 1 - 261 70 ASN CA C 59.66 0.05 1 - 262 70 ASN CB C 37.56 0.05 1 - 263 70 ASN N N 120.24 0.010 1 - 264 71 VAL H H 10.16 0.001 1 - 265 71 VAL CA C 59.87 0.05 1 - 266 71 VAL CB C 35.57 0.05 1 - 267 71 VAL N N 123.35 0.027 1 - 268 72 ASP H H 9.00 0.001 1 - 269 72 ASP CA C 52.68 0.05 1 - 270 72 ASP CB C 42.70 0.05 1 - 271 72 ASP N N 118.80 0.016 1 - 272 73 ILE H H 8.86 0.002 1 - 273 73 ILE CA C 58.41 0.05 1 - 275 73 ILE N N 119.94 0.014 1 - 276 74 TYR H H 9.05 0.002 1 - 277 74 TYR CA C 56.72 0.05 1 - 278 74 TYR CB C 40.82 0.05 1 - 279 74 TYR N N 133.43 0.012 1 - 280 75 GLY H H 8.49 0.001 1 - 281 75 GLY CA C 45.85 0.05 1 - 282 75 GLY N N 108.27 0.003 1 - 283 76 ALA H H 8.15 0.001 1 - 284 76 ALA CA C 51.78 0.05 1 - 285 76 ALA CB C 18.08 0.05 1 - 286 76 ALA N N 125.57 0.012 1 - 287 77 SER H H 8.24 0.002 1 - 288 77 SER CA C 55.50 0.05 1 - 289 77 SER CB C 67.22 0.05 1 - 290 77 SER N N 115.84 0.029 1 - 291 78 PHE H H 8.74 0.001 1 - 292 78 PHE CA C 55.78 0.05 1 - 293 78 PHE CB C 43.11 0.05 1 - 294 78 PHE N N 116.55 0.014 1 - 295 79 TYR H H 8.86 0.002 1 - 296 79 TYR CA C 59.36 0.041 1 - 297 79 TYR CB C 41.61 0.05 1 - 298 79 TYR N N 116.85 0.009 1 - 299 80 TYR H H 8.97 0.002 1 - 300 80 TYR CA C 59.55 0.05 1 - 301 80 TYR CB C 36.83 0.05 1 - 302 80 TYR N N 125.27 0.008 1 - 303 81 LYS H H 8.47 0.001 1 - 304 81 LYS CA C 57.87 0.05 1 - 305 81 LYS CB C 27.81 0.05 1 - 306 81 LYS N N 119.34 0.007 1 - 307 82 CYS H H 7.70 0.001 1 - 308 82 CYS CA C 54.41 0.05 1 - 309 82 CYS CB C 36.81 0.05 1 - 310 82 CYS N N 118.19 0.013 1 - 311 83 GLU H H 8.82 0.001 1 - 312 83 GLU CA C 58.43 0.05 1 - 313 83 GLU CB C 28.25 0.05 1 - 314 83 GLU N N 131.68 0.020 1 - 315 84 LYS H H 8.47 0.002 1 - 316 84 LYS CA C 57.59 0.05 1 - 317 84 LYS CB C 33.09 0.05 1 - 318 84 LYS N N 125.99 0.008 1 - 319 85 ILE H H 8.73 0.001 1 - 320 85 ILE CA C 60.39 0.05 1 - 321 85 ILE CB C 40.32 0.05 1 - 322 85 ILE N N 121.20 0.015 1 - 323 86 SER H H 8.74 0.001 1 - 324 86 SER CA C 57.43 0.05 1 - 325 86 SER CB C 64.85 0.05 1 - 326 86 SER N N 122.44 0.045 1 - 327 87 GLU H H 8.59 0.001 1 - 328 87 GLU CA C 57.81 0.05 1 - 329 87 GLU CB C 28.88 0.05 1 - 330 87 GLU N N 118.33 0.004 1 - 331 88 ASN H H 8.35 0.001 1 - 332 88 ASN CA C 52.48 0.05 1 - 333 88 ASN CB C 38.86 0.05 1 - 334 88 ASN N N 119.18 0.141 1 - 335 89 ILE H H 7.95 0.001 1 - 336 89 ILE CA C 62.86 0.05 1 - 337 89 ILE CB C 37.96 0.05 1 - 338 89 ILE N N 123.35 0.017 1 - 339 90 SER H H 7.85 0.002 1 - 340 90 SER CA C 56.67 0.05 1 - 341 90 SER CB C 65.89 0.05 1 - 342 90 SER N N 118.77 0.025 1 - 343 91 GLU H H 8.70 0.016 1 - 344 91 GLU CA C 53.94 0.05 1 - 345 91 GLU CB C 31.80 0.05 1 - 346 91 GLU N N 125.39 0.011 1 - 347 92 CYS H H 8.26 0.006 1 - 348 92 CYS CA C 57.40 0.014 1 - 349 92 CYS CB C 37.78 0.05 1 - 350 92 CYS N N 123.91 0.043 1 - 351 93 LEU H H 7.84 0.002 1 - 352 93 LEU CA C 55.54 0.05 1 - 354 93 LEU N N 116.70 0.017 1 - 355 94 TYR H H 9.90 0.002 1 - 356 94 TYR CA C 56.19 0.05 1 - 358 94 TYR N N 121.09 0.011 1 - 359 95 GLY H H 8.00 0.001 1 - 360 95 GLY CA C 47.75 0.019 1 - 361 95 GLY N N 108.73 0.008 1 - 362 96 GLY H H 8.63 0.001 1 - 363 96 GLY CA C 47.75 0.05 1 - 364 96 GLY N N 110.83 0.016 1 - 365 97 THR H H 8.99 0.001 1 - 366 97 THR CA C 64.65 0.05 1 - 367 97 THR CB C 70.00 0.054 1 - 368 97 THR N N 119.96 0.002 1 - 369 98 THR H H 8.78 0.001 1 - 370 98 THR CA C 59.58 0.05 1 - 371 98 THR CB C 71.53 0.012 1 - 372 98 THR N N 116.20 0.029 1 - 373 99 LEU H H 9.09 0.001 1 - 377 100 ASN H H 9.08 0.001 1 - 378 100 ASN CA C 56.77 0.05 1 - 379 100 ASN CB C 40.68 0.05 1 - 380 100 ASN N N 126.16 0.004 1 - 381 102 GLU H H 7.22 0.002 1 - 382 102 GLU CA C 55.95 0.05 1 - 383 102 GLU CB C 28.24 0.05 1 - 384 102 GLU N N 122.39 0.014 1 - 385 103 LYS H H 7.69 0.001 1 - 389 104 LEU H H 8.52 0.001 1 - 390 104 LEU CA C 53.71 0.05 1 - 391 104 LEU CB C 43.99 0.05 1 - 392 104 LEU N N 122.28 0.010 1 - 393 106 GLN H H 7.37 0.002 1 - 394 106 GLN CA C 53.04 0.05 1 - 395 106 GLN CB C 30.86 0.05 1 - 396 106 GLN N N 113.81 0.013 1 - 397 107 GLU H H 8.45 0.002 1 - 398 107 GLU CA C 57.55 0.025 1 - 399 107 GLU CB C 29.92 0.05 1 - 400 107 GLU N N 121.41 0.03 1 - 401 108 ARG H H 8.62 0.001 1 - 402 108 ARG CA C 54.38 0.05 1 - 403 108 ARG CB C 29.99 0.05 1 - 404 108 ARG N N 124.58 0.018 1 - 405 109 VAL H H 8.47 0.004 1 - 406 109 VAL CA C 61.52 0.05 1 - 408 109 VAL N N 125.93 0.03 1 - 409 110 ILE H H 9.51 0.002 1 - 410 110 ILE CA C 60.39 0.05 1 - 412 110 ILE N N 130.73 0.006 1 - 413 111 GLY H H 9.04 0.002 1 - 414 111 GLY CA C 45.09 0.05 1 - 415 111 GLY N N 114.57 0.011 1 - 416 112 ALA H H 9.18 0.010 1 - 417 112 ALA CA C 48.99 0.05 1 - 418 112 ALA N N 127.05 0.006 1 - 419 113 ASN H H 9.14 0.013 1 - 420 113 ASN CA C 52.40 0.05 1 - 421 113 ASN CB C 40.29 0.05 1 - 422 113 ASN N N 123.59 0.154 1 - 423 114 VAL H H 7.90 0.002 1 - 424 114 VAL CA C 61.42 0.05 1 - 425 114 VAL CB C 34.46 0.05 1 - 426 114 VAL N N 122.50 0.033 1 - 427 115 TRP H H 8.93 0.001 1 - 428 115 TRP CA C 57.13 0.05 1 - 429 115 TRP CB C 33.49 0.05 1 - 430 115 TRP N N 127.17 0.003 1 - 431 116 VAL H H 8.52 0.001 1 - 432 116 VAL CA C 60.88 0.05 1 - 434 116 VAL N N 118.75 0.008 1 - 435 117 ASP H H 9.38 0.002 1 - 436 117 ASP CA C 56.18 0.05 1 - 437 117 ASP CB C 39.13 0.05 1 - 438 117 ASP N N 128.10 0.035 1 - 439 118 GLY H H 9.22 0.001 1 - 440 118 GLY CA C 45.56 0.05 1 - 441 118 GLY N N 103.07 0.016 1 - 442 119 ILE H H 8.10 0.001 1 - 443 119 ILE CA C 59.57 0.05 1 - 444 119 ILE CB C 37.04 0.05 1 - 445 119 ILE N N 123.94 0.022 1 - 446 120 GLN H H 8.83 0.001 1 - 447 120 GLN CA C 58.10 0.05 1 - 448 120 GLN CB C 27.72 0.05 1 - 449 120 GLN N N 130.03 0.009 1 - 450 121 LYS H H 8.91 0.002 1 - 451 121 LYS CA C 52.19 0.05 1 - 452 121 LYS CB C 31.91 0.05 1 - 453 121 LYS N N 127.41 0.018 1 - 454 122 GLU H H 8.37 0.001 1 - 455 122 GLU CA C 57.67 0.05 1 - 456 122 GLU CB C 29.24 0.05 1 - 457 122 GLU N N 121.44 0.009 1 - 458 123 THR H H 8.12 0.001 1 - 459 123 THR CA C 63.25 0.05 1 - 460 123 THR CB C 69.84 0.05 1 - 461 123 THR N N 118.99 0.011 1 - 462 124 GLU H H 8.89 0.001 1 - 463 124 GLU CA C 56.68 0.05 1 - 464 124 GLU CB C 30.16 0.05 1 - 465 124 GLU N N 127.16 0.031 1 - 466 125 LEU H H 8.60 0.001 1 - 467 125 LEU CA C 53.51 0.05 1 - 468 125 LEU CB C 43.18 0.05 1 - 469 125 LEU N N 120.02 0.021 1 - 470 126 ILE H H 8.85 0.002 1 - 471 126 ILE CA C 59.04 0.05 1 - 472 126 ILE CB C 39.62 0.05 1 - 473 126 ILE N N 119.57 0.009 1 - 474 127 ARG H H 8.38 0.001 1 - 475 127 ARG CA C 54.28 0.05 1 - 476 127 ARG CB C 33.82 0.05 1 - 477 127 ARG N N 120.80 0.008 1 - 478 128 THR H H 8.37 0.001 1 - 479 128 THR CA C 61.36 0.016 1 - 480 128 THR CB C 69.22 0.05 1 - 481 128 THR N N 112.42 0.004 1 - 482 129 ASN H H 8.06 0.001 1 - 483 129 ASN CA C 52.19 0.05 1 - 484 129 ASN CB C 37.60 0.05 1 - 485 129 ASN N N 124.48 0.017 1 - 486 130 LYS H H 8.26 0.002 1 - 487 130 LYS CA C 57.05 0.05 1 - 488 130 LYS CB C 33.99 0.05 1 - 489 130 LYS N N 122.97 0.003 1 - 490 131 LYS H H 8.09 0.001 1 - 491 131 LYS CA C 59.57 0.05 1 - 492 131 LYS CB C 33.22 0.05 1 - 493 131 LYS N N 122.88 0.012 1 - 494 132 ASN H H 7.76 0.001 1 - 495 132 ASN CA C 52.12 0.05 1 - 496 132 ASN CB C 40.53 0.05 1 - 497 132 ASN N N 115.98 0.014 1 - 498 133 VAL H H 9.21 0.001 1 - 499 133 VAL CA C 58.47 0.045 1 - 500 133 VAL CB C 34.98 0.05 1 - 501 133 VAL N N 122.54 0.008 1 - 502 134 THR H H 8.95 0.003 1 - 503 134 THR CA C 62.98 0.05 1 - 504 134 THR CB C 70.11 0.05 1 - 505 134 THR N N 118.76 0.034 1 - 506 135 LEU H H 7.88 0.010 1 - 507 135 LEU CA C 57.58 0.013 1 - 508 135 LEU CB C 41.48 0.05 1 - 509 135 LEU N N 122.13 0.085 1 - 510 136 GLN H H 8.13 0.002 1 - 511 136 GLN CA C 59.17 0.032 1 - 512 136 GLN CB C 28.82 0.05 1 - 513 136 GLN N N 115.85 0.017 1 - 514 137 GLU H H 7.93 0.004 1 - 515 137 GLU CA C 59.00 0.059 1 - 516 137 GLU CB C 27.72 0.05 1 - 517 137 GLU N N 118.92 0.069 1 - 518 138 LEU H H 6.92 0.001 1 - 519 138 LEU CA C 57.61 0.05 1 - 520 138 LEU CB C 41.59 0.05 1 - 521 138 LEU N N 113.93 0.010 1 - 522 139 ASP H H 8.79 0.001 1 - 523 139 ASP CA C 56.77 0.05 1 - 524 139 ASP CB C 41.59 0.05 1 - 525 139 ASP N N 118.22 0.017 1 - 526 140 ILE H H 8.89 0.001 1 - 527 140 ILE CA C 66.42 0.05 1 - 528 140 ILE CB C 37.49 0.05 1 - 529 140 ILE N N 117.82 0.005 1 - 530 141 LYS H H 7.95 0.002 1 - 531 141 LYS CA C 60.92 0.05 1 - 532 141 LYS CB C 32.64 0.05 1 - 533 141 LYS N N 116.09 0.016 1 - 534 142 ILE H H 8.35 0.002 1 - 535 142 ILE CA C 60.96 0.05 1 - 536 142 ILE CB C 37.40 0.05 1 - 537 142 ILE N N 116.79 0.009 1 - 538 143 ARG H H 9.43 0.002 1 - 539 143 ARG CA C 61.97 0.05 1 - 540 143 ARG CB C 29.68 0.05 1 - 541 143 ARG N N 122.99 0.029 1 - 542 144 LYS H H 9.17 0.002 1 - 543 144 LYS CA C 59.89 0.05 1 - 544 144 LYS CB C 31.19 0.05 1 - 545 144 LYS N N 122.05 0.007 1 - 546 145 ILE H H 6.96 0.001 1 - 547 145 ILE CA C 65.02 0.05 1 - 548 145 ILE CB C 37.94 0.05 1 - 549 145 ILE N N 119.51 0.007 1 - 550 146 LEU H H 8.55 0.002 1 - 551 146 LEU CA C 57.58 0.05 1 - 552 146 LEU CB C 40.92 0.05 1 - 553 146 LEU N N 116.72 0.014 1 - 554 147 SER H H 9.10 0.002 1 - 555 147 SER CA C 61.99 0.038 1 - 556 147 SER CB C 62.91 0.05 1 - 557 147 SER N N 117.30 0.019 1 - 558 148 ASP H H 8.48 0.001 1 - 559 148 ASP CA C 57.55 0.05 1 - 560 148 ASP CB C 40.50 0.05 1 - 561 148 ASP N N 121.20 0.016 1 - 562 149 LYS H H 8.42 0.001 1 - 563 149 LYS CA C 58.90 0.05 1 - 564 149 LYS CB C 33.19 0.05 1 - 565 149 LYS N N 116.05 0.014 1 - 566 150 TYR H H 7.91 0.002 1 - 567 150 TYR CA C 57.91 0.05 1 - 568 150 TYR CB C 39.10 0.05 1 - 569 150 TYR N N 114.27 0.024 1 - 570 151 LYS H H 7.61 0.001 1 - 571 151 LYS CA C 56.94 0.05 1 - 572 151 LYS CB C 28.16 0.05 1 - 573 151 LYS N N 115.40 0.013 1 - 574 152 ILE H H 6.50 0.001 1 - 575 152 ILE CA C 65.74 0.05 1 - 576 152 ILE CB C 36.88 0.05 1 - 577 152 ILE N N 107.34 0.003 1 - 578 153 TYR H H 8.81 0.001 1 - 579 153 TYR CA C 56.81 0.05 1 - 580 153 TYR CB C 37.22 0.05 1 - 581 153 TYR N N 118.62 0.016 1 - 582 154 TYR H H 7.27 0.001 1 - 583 154 TYR CA C 54.97 0.05 1 - 584 154 TYR CB C 38.75 0.05 1 - 585 154 TYR N N 116.58 0.012 1 - 586 155 LYS H H 9.39 0.001 1 - 587 155 LYS CA C 60.33 0.05 1 - 588 155 LYS CB C 32.22 0.05 1 - 589 155 LYS N N 129.13 0.018 1 - 590 156 ASP H H 7.35 0.002 1 - 591 156 ASP CA C 54.09 0.05 1 - 592 156 ASP CB C 40.26 0.05 1 - 593 156 ASP N N 112.54 0.021 1 - 594 157 SER H H 7.25 0.001 1 - 595 157 SER CA C 57.69 0.05 1 - 596 157 SER CB C 65.68 0.05 1 - 597 157 SER N N 114.74 0.014 1 - 598 158 GLU H H 9.37 0.009 1 - 599 158 GLU CA C 57.86 0.05 1 - 600 158 GLU CB C 29.70 0.05 1 - 601 158 GLU N N 120.22 0.021 1 - 602 159 ILE H H 7.08 0.001 1 - 603 159 ILE CA C 60.44 0.05 1 - 604 159 ILE CB C 35.29 0.05 1 - 605 159 ILE N N 117.03 0.021 1 - 606 160 SER H H 9.44 0.002 1 - 607 160 SER CA C 59.20 0.05 1 - 609 160 SER N N 121.41 0.010 1 - 610 161 LYS H H 8.18 0.001 1 - 611 161 LYS CA C 55.42 0.05 1 - 612 161 LYS CB C 39.47 0.05 1 - 613 161 LYS N N 118.20 0.026 1 - 614 162 GLY H H 10.88 0.001 1 - 615 162 GLY CA C 47.72 0.05 1 - 616 162 GLY N N 109.52 0.017 1 - 617 163 LEU H H 9.01 0.002 1 - 618 163 LEU CA C 53.81 0.05 1 - 620 163 LEU N N 125.11 0.015 1 - 621 164 ILE H H 9.12 0.002 1 - 622 164 ILE CA C 60.75 0.05 1 - 623 164 ILE N N 126.23 0.03 1 - 624 165 GLU H H 9.39 0.002 1 - 627 166 PHE H H 9.12 0.006 1 - 630 170 THR H H 7.38 0.002 1 - 631 170 THR CA C 59.28 0.05 1 - 632 170 THR CB C 68.37 0.05 1 - 633 170 THR N N 109.79 0.03 1 - 634 171 PRO CA C 65.31 0.05 1 - 635 172 ARG H H 7.97 0.002 1 - 636 172 ARG CA C 55.98 0.05 1 - 637 172 ARG CB C 31.75 0.05 1 - 638 172 ARG N N 121.71 0.230 1 - 639 173 ASP H H 7.93 0.004 1 - 640 173 ASP CA C 53.61 0.05 1 - 641 173 ASP CB C 42.59 0.05 1 - 642 173 ASP N N 123.27 0.001 1 - 643 174 TYR H H 7.94 0.002 1 - 644 174 TYR CA C 56.87 0.05 1 - 645 174 TYR CB C 41.68 0.05 1 - 646 174 TYR N N 117.22 0.067 1 - 647 175 SER H H 8.22 0.003 1 - 648 175 SER CA C 57.19 0.05 1 - 649 175 SER CB C 66.17 0.05 1 - 650 175 SER N N 116.32 0.032 1 - 651 176 PHE H H 9.29 0.002 1 - 652 176 PHE CA C 57.89 0.05 1 - 653 176 PHE CB C 43.41 0.05 1 - 654 176 PHE N N 117.92 0.023 1 - 655 177 ASP H H 8.72 0.001 1 - 656 177 ASP CA C 52.96 0.056 1 - 657 177 ASP CB C 41.90 0.05 1 - 658 177 ASP N N 124.17 0.014 1 - 659 178 ILE H H 7.92 0.002 1 - 660 178 ILE CA C 64.37 0.05 1 - 661 178 ILE CB C 36.45 0.05 1 - 662 178 ILE N N 121.11 0.018 1 - 663 179 TYR H H 8.61 0.001 1 - 664 179 TYR CA C 57.16 0.05 1 - 665 179 TYR CB C 36.36 0.05 1 - 666 179 TYR N N 116.91 0.013 1 - 667 180 ASP H H 7.37 0.002 1 - 670 180 ASP N N 123.21 0.008 1 - 671 181 LEU H H 7.14 0.002 1 - 672 181 LEU CA C 54.52 0.002 1 - 674 181 LEU N N 120.86 0.012 1 - 675 182 LYS H H 8.54 0.002 1 - 676 182 LYS N N 118.63 0.03 1 - 677 183 GLY H H 7.17 0.001 1 - 678 183 GLY CA C 44.39 0.05 1 - 679 183 GLY N N 104.24 0.03 1 - 680 184 GLU H H 8.08 0.001 1 - 681 184 GLU CA C 56.34 0.05 1 - 682 184 GLU CB C 32.11 0.05 1 - 683 184 GLU N N 114.30 0.013 1 - 684 185 ASN H H 8.06 0.001 1 - 685 185 ASN CA C 53.01 0.05 1 - 686 185 ASN CB C 41.63 0.05 1 - 687 185 ASN N N 113.83 0.017 1 - 688 186 ASP H H 8.86 0.001 1 - 689 186 ASP CA C 58.46 0.05 1 - 690 186 ASP CB C 40.06 0.05 1 - 691 186 ASP N N 125.27 0.009 1 - 692 187 TYR H H 8.68 0.002 1 - 693 187 TYR CA C 58.80 0.05 1 - 694 187 TYR CB C 37.20 0.05 1 - 695 187 TYR N N 113.82 0.008 1 - 696 188 GLU H H 6.69 0.002 1 - 697 188 GLU CA C 57.47 0.05 1 - 698 188 GLU CB C 30.69 0.05 1 - 699 188 GLU N N 119.15 0.011 1 - 700 189 ILE H H 7.75 0.002 1 - 701 189 ILE CA C 64.70 0.05 1 - 702 189 ILE CB C 38.77 0.05 1 - 703 189 ILE N N 120.17 0.010 1 - 704 190 ASP H H 7.63 0.002 1 - 705 190 ASP CA C 54.08 0.05 1 - 706 190 ASP CB C 37.27 0.05 1 - 707 190 ASP N N 113.09 0.006 1 - 708 191 LYS H H 6.74 0.001 1 - 709 191 LYS CA C 58.07 0.05 1 - 710 191 LYS CB C 31.93 0.05 1 - 711 191 LYS N N 120.28 0.012 1 - 712 192 ILE H H 6.41 0.002 1 - 713 192 ILE CA C 63.17 0.030 1 - 714 192 ILE CB C 37.30 0.05 1 - 715 192 ILE N N 110.69 0.03 1 - 716 193 TYR H H 7.57 0.001 1 - 717 193 TYR CA C 56.67 0.05 1 - 718 193 TYR CB C 38.31 0.05 1 - 719 193 TYR N N 120.66 0.012 1 - 720 194 GLU H H 7.85 0.002 1 - 721 194 GLU CA C 59.25 0.05 1 - 722 194 GLU CB C 28.91 0.05 1 - 723 194 GLU N N 120.54 0.003 1 - 724 195 ASP H H 7.94 0.010 1 - 725 195 ASP CA C 54.29 0.05 1 - 726 195 ASP CB C 39.61 0.05 1 - 727 195 ASP N N 118.80 0.012 1 - 728 196 ASN H H 8.67 0.002 1 - 729 196 ASN CA C 54.74 0.05 1 - 732 197 LYS H H 7.82 0.002 1 - 733 197 LYS CA C 58.73 0.034 1 - 734 197 LYS CB C 31.23 0.05 1 - 735 197 LYS N N 118.53 0.026 1 - 736 198 THR CA C 61.76 0.05 1 - 737 199 LEU H H 9.20 0.007 1 - 738 199 LEU CA C 52.94 0.05 1 - 739 199 LEU CB C 44.05 0.05 1 - 740 199 LEU N N 124.93 0.115 1 - 741 200 LYS H H 8.55 0.001 1 - 742 200 LYS CA C 56.18 0.05 1 - 743 200 LYS CB C 31.36 0.05 1 - 744 200 LYS N N 123.23 0.013 1 - 745 201 SER H H 8.71 0.005 1 - 746 201 SER CA C 62.25 0.05 1 - 747 201 SER CB C 65.96 0.05 1 - 748 201 SER N N 125.32 0.043 1 - 749 202 ASP H H 8.79 0.002 1 - 750 202 ASP CA C 55.98 0.05 1 - 751 202 ASP CB C 40.89 0.05 1 - 752 202 ASP N N 118.72 0.083 1 - 753 203 ASP H H 7.91 0.002 1 - 754 203 ASP CA C 54.78 0.05 1 - 755 203 ASP CB C 41.61 0.05 1 - 756 203 ASP N N 116.99 0.03 1 - 757 204 ILE H H 7.21 0.007 1 - 758 204 ILE CA C 61.81 0.05 1 - 759 204 ILE CB C 39.72 0.05 1 - 760 204 ILE N N 120.76 0.023 1 - 761 205 SER H H 9.56 0.004 1 - 762 205 SER CA C 60.23 0.05 1 - 764 205 SER N N 124.00 0.03 1 - 765 206 HIS H H 7.99 0.009 1 - 766 206 HIS CA C 56.29 0.05 1 - 768 206 HIS N N 113.31 0.050 1 - 769 207 ILE H H 8.77 0.002 1 - 770 207 ILE CA C 59.60 0.05 1 - 771 207 ILE N N 120.50 0.005 1 - 772 208 ASP H H 9.25 0.005 1 - 773 208 ASP CA C 54.06 0.05 1 - 774 208 ASP N N 127.51 0.024 1 - 775 209 VAL H H 9.76 0.003 1 - 776 209 VAL CA C 60.98 0.05 1 - 777 209 VAL CB C 33.23 0.05 1 - 778 209 VAL N N 125.07 0.014 1 - 779 210 ASN H H 8.97 0.001 1 - 780 210 ASN CA C 52.86 0.05 1 - 781 210 ASN CB C 42.62 0.05 1 - 782 210 ASN N N 126.75 0.013 1 - 783 211 LEU H H 8.73 0.001 1 - 784 211 LEU CA C 52.80 0.05 1 - 785 211 LEU CB C 43.16 0.05 1 - 786 211 LEU N N 120.42 0.017 1 - 787 212 TYR H H 8.95 0.002 1 - 788 212 TYR CA C 56.84 0.05 1 - 789 212 TYR CB C 41.35 0.05 1 - 790 212 TYR N N 118.78 0.019 1 - 791 213 THR H H 10.40 0.001 1 - 792 213 THR CA C 61.01 0.05 1 - 793 213 THR CB C 71.56 0.05 1 - 794 213 THR N N 117.04 0.038 1 - 795 214 LYS H H 8.32 0.002 1 - 796 214 LYS CA C 56.72 0.05 1 - 797 214 LYS CB C 32.66 0.05 1 - 798 214 LYS N N 120.63 0.03 1 - 799 215 LYS H H 8.31 0.002 1 - 800 215 LYS CA C 56.71 0.05 1 - 801 215 LYS CB C 32.47 0.05 1 - 802 215 LYS N N 124.01 0.03 1 - 803 216 LYS H H 8.32 0.002 1 - 807 217 VAL H H 7.63 0.002 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr16170.str.corr b/train_model/shifts/bmr16170.str.corr deleted file mode 100644 index 44ade6c..0000000 --- a/train_model/shifts/bmr16170.str.corr +++ /dev/null @@ -1,871 +0,0 @@ -data_16170 - -#Corrected using PDB structure: 1BNEA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 7 F HA 4.98 4.18 -# 13 Y HA 5.00 4.20 -# 17 Y HA 5.24 4.45 -# 18 H HA 4.68 3.20 -# 21 P HA 2.54 3.77 -# 55 I HA 5.06 4.31 -# 58 N HA 4.64 3.84 -# 78 Y HA 5.52 4.40 -# 92 S HA 4.27 3.51 -# 94 W HA 4.74 3.79 -#100 T HA 4.35 5.17 -#103 Y HA 4.60 3.35 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#0.03 N/A N/A N/A N/A -0.08 -# -#bmr16170.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr16170.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.05 N/A N/A N/A N/A +/-0.08 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.673 N/A N/A N/A N/A 0.587 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.174 N/A N/A N/A N/A 0.379 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Barnase high pressure structure -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Williamson Mike P. . - 2 Wilton David J. . - - stop_ - - _BMRB_accession_number 16170 - _BMRB_flat_file_name bmr16170.str - _Entry_type new - _Submission_date 2009-02-11 - _Accession_date 2009-02-11 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details 'For comparison to low pressure structure (pdb 2kf3)' - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 387 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2009-09-04 original author . - - stop_ - - loop_ - _Related_BMRB_accession_number - _Relationship - - 16169 'Barnase low pressure reference' - 16171 'Barnase bound to d(CGAC), low pressure' - 16172 'Barnase bound to d(CGAC), high pressure' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title 'Pressure-dependent structure changes in barnase on ligand binding reveal intermediate rate fluctuations' - _Citation_status published - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID 19720037 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Wilton David J. . - 2 Kitahara Ryo . . - 3 Akasaka Kazuyuki . . - 4 Pandya Maya J. . - 5 Williamson Mike P. . - - stop_ - - _Journal_abbreviation 'Biophys. J.' - _Journal_volume 97 - _Journal_issue 5 - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first 1482 - _Page_last 1490 - _Year 2009 - _Details . - - loop_ - _Keyword - - barnase - ribonuclease - pressure - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name PROTEIN - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - barnase $barnase - - stop_ - - _System_molecular_weight . - _System_physical_state native - _System_oligomer_state ? - _System_paramagnetic no - _System_thiol_state . - _Database_query_date . - _Details . - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_barnase - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common barnase - _Molecular_mass 12132.562 - _Mol_thiol_state 'not present' - - loop_ - _Biological_function - - ribonuclease - - stop_ - - _Details . - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 108 - _Mol_residue_sequence -; -VINTFDGVADYLQTYHKLPD -NYITKSEAQALGWVASKGNL -ADVAPGKSIGGDIFSNREGK -LPGKSGRTWREADINYTSGF -RNSDRILYSSDWLIYKTTDA -YQTFTKIR -; - - loop_ - _Residue_seq_code - _Residue_author_seq_code - _Residue_label - - 1 3 VAL 2 4 ILE 3 5 ASN 4 6 THR 5 7 PHE - 6 8 ASP 7 9 GLY 8 10 VAL 9 11 ALA 10 12 ASP - 11 13 TYR 12 14 LEU 13 15 GLN 14 16 THR 15 17 TYR - 16 18 HIS 17 19 LYS 18 20 LEU 19 21 PRO 20 22 ASP - 21 23 ASN 22 24 TYR 23 25 ILE 24 26 THR 25 27 LYS - 26 28 SER 27 29 GLU 28 30 ALA 29 31 GLN 30 32 ALA - 31 33 LEU 32 34 GLY 33 35 TRP 34 36 VAL 35 37 ALA - 36 38 SER 37 39 LYS 38 40 GLY 39 41 ASN 40 42 LEU - 41 43 ALA 42 44 ASP 43 45 VAL 44 46 ALA 45 47 PRO - 46 48 GLY 47 49 LYS 48 50 SER 49 51 ILE 50 52 GLY - 51 53 GLY 52 54 ASP 53 55 ILE 54 56 PHE 55 57 SER - 56 58 ASN 57 59 ARG 58 60 GLU 59 61 GLY 60 62 LYS - 61 63 LEU 62 64 PRO 63 65 GLY 64 66 LYS 65 67 SER - 66 68 GLY 67 69 ARG 68 70 THR 69 71 TRP 70 72 ARG - 71 73 GLU 72 74 ALA 73 75 ASP 74 76 ILE 75 77 ASN - 76 78 TYR 77 79 THR 78 80 SER 79 81 GLY 80 82 PHE - 81 83 ARG 82 84 ASN 83 85 SER 84 86 ASP 85 87 ARG - 86 88 ILE 87 89 LEU 88 90 TYR 89 91 SER 90 92 SER - 91 93 ASP 92 94 TRP 93 95 LEU 94 96 ILE 95 97 TYR - 96 98 LYS 97 99 THR 98 100 THR 99 101 ASP 100 102 ALA - 101 103 TYR 102 104 GLN 103 105 THR 104 106 PHE 105 107 THR - 106 108 LYS 107 109 ILE 108 110 ARG - - stop_ - - _Sequence_homology_query_date . - _Sequence_homology_query_revised_last_date . - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - SWS P00648 . . . . . . - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $barnase 'Bacillus amyloliquefaciens' 1390 Bacteria . Bacillus amyloliquefaciens - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $barnase 'recombinant technology' . Escherichia coli . pQE-60 - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $barnase 1.1 mM '[U-100% 13C; U-100% 15N]' - 'sodium phosphate' 30 mM 'natural abundance' - H2O 90 % 'natural abundance' - D2O 10 % 'natural abundance' - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_X-PLOR - _Saveframe_category software - - _Name X-PLOR - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - Brunger . . - - stop_ - - loop_ - _Task - - 'structure solution' - - stop_ - - _Details . - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DRX - _Field_strength 800 - _Details . - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_2D_1H-15N_HSQC_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $sample_1 - -save_ - - -save_2D_1H-13C_HSQC_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-13C HSQC' - _Sample_label $sample_1 - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 298 . K - pH 6.7 . pH - pressure 2000 . atm - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# The values other than 1 are used for those atoms with different # -# chemical shifts that cannot be assigned to stereospecific atoms # -# or to specific residues or chains. # -# # -# Index Value Definition # -# # -# 1 Unique (including isolated methyl protons, # -# geminal atoms, and geminal methyl # -# groups with identical chemical shifts) # -# (e.g. ILE HD11, HD12, HD13 protons) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups (e.g. ASP HB2 and HB3 # -# protons, LEU CD1 and CD2 carbons, or # -# LEU HD11, HD12, HD13 and HD21, HD22, # -# HD23 methyl protons) # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. TYR HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. LYS HG and # -# HD protons or TRP HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # -# 6 Intermolecular ambiguities (e.g. ASP 31 CA # -# in monomer 1 and ASP 31 CA in monomer 2 # -# of an asymmetrical homodimer, duplex # -# DNA assignments, or other assignments # -# that may apply to atoms in one or more # -# molecule in the molecular assembly) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Experiment_label - - '2D 1H-15N HSQC' - '2D 1H-13C HSQC' - - stop_ - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name barnase - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 3 VAL HB H 2.13 0.002 1 - 2 4 ILE H H 8.02 0.002 1 - 3 4 ILE HA H 3.92 0.002 1 - 4 4 ILE HB H 1.45 0.002 1 - 5 4 ILE HD1 H 0.89 0.002 1 - 6 4 ILE HG2 H 0.67 0.002 1 - 7 5 ASN H H 8.82 0.002 1 - 8 5 ASN HA H 4.95 0.002 1 - 9 6 THR H H 8.08 0.002 1 - 10 6 THR HG2 H 1.14 0.002 1 - 11 7 PHE H H 8.14 0.002 1 - 12 7 PHE HA H 4.96 0.002 1 - 13 8 ASP H H 7.80 0.002 1 - 14 9 GLY H H 7.49 0.002 1 - 15 10 VAL H H 8.11 0.002 1 - 16 10 VAL HA H 3.80 0.002 1 - 17 10 VAL HB H 2.40 0.002 1 - 18 10 VAL HG1 H 0.42 0.002 2 - 19 10 VAL HG2 H 0.55 0.002 2 - 20 11 ALA H H 8.14 0.002 1 - 21 11 ALA HA H 3.75 0.002 1 - 22 11 ALA HB H 1.38 0.002 1 - 23 12 ASP H H 9.08 0.002 1 - 24 13 TYR H H 8.18 0.002 1 - 25 13 TYR HA H 4.98 0.002 1 - 26 14 LEU H H 8.43 0.002 1 - 27 14 LEU HD1 H 0.26 0.002 2 - 28 14 LEU HD2 H 0.37 0.002 2 - 29 14 LEU HG H 1.21 0.002 1 - 30 15 GLN H H 9.50 0.002 1 - 31 15 GLN HA H 3.95 0.002 1 - 32 15 GLN HB2 H 1.86 0.002 2 - 33 15 GLN HB3 H 1.96 0.002 2 - 34 15 GLN HG2 H 1.94 0.002 2 - 35 15 GLN HG3 H 0.99 0.002 2 - 36 16 THR H H 7.71 0.002 1 - 37 16 THR HA H 4.23 0.002 1 - 38 16 THR HG2 H 0.64 0.002 1 - 39 17 TYR H H 8.47 0.002 1 - 40 17 TYR HA H 5.21 0.002 1 - 41 18 HIS H H 8.09 0.002 1 - 42 18 HIS HA H 4.65 0.002 1 - 43 18 HIS HB2 H 3.32 0.002 2 - 44 18 HIS HB3 H 3.00 0.002 2 - 45 19 LYS H H 7.84 0.002 1 - 46 19 LYS HD2 H 1.70 0.002 2 - 47 19 LYS HD3 H 1.70 0.002 2 - 48 19 LYS HE2 H 2.37 0.002 2 - 49 19 LYS HE3 H 2.60 0.002 2 - 50 20 LEU H H 8.42 0.002 1 - 51 20 LEU HA H 4.13 0.002 1 - 52 20 LEU HD1 H 1.03 0.002 2 - 53 20 LEU HD2 H 0.42 0.002 2 - 54 20 LEU HG H 1.13 0.002 1 - 55 21 PRO HA H 2.51 0.002 1 - 56 21 PRO HB2 H 1.52 0.002 2 - 57 21 PRO HB3 H 2.04 0.002 2 - 58 22 ASP H H 7.75 0.002 1 - 59 23 ASN H H 7.90 0.002 1 - 60 24 TYR H H 8.49 0.002 1 - 61 24 TYR HA H 5.29 0.002 1 - 62 25 ILE H H 8.98 0.002 1 - 63 25 ILE HB H 1.65 0.002 1 - 64 25 ILE HD1 H 0.54 0.002 1 - 65 25 ILE HG2 H 0.38 0.002 1 - 66 26 THR H H 8.64 0.002 1 - 67 26 THR HA H 3.91 0.002 1 - 68 26 THR HG2 H 1.20 0.002 1 - 69 27 LYS H H 8.64 0.002 1 - 70 27 LYS HA H 3.72 0.002 1 - 71 27 LYS HD2 H 1.68 0.002 1 - 72 27 LYS HD3 H 1.68 0.002 1 - 73 27 LYS HE2 H 2.85 0.002 2 - 74 27 LYS HE3 H 2.91 0.002 2 - 75 28 SER HA H 3.98 0.002 1 - 76 28 SER HB2 H 3.79 0.002 2 - 77 28 SER HB3 H 3.65 0.002 2 - 78 29 GLU H H 7.97 0.002 1 - 79 29 GLU HA H 3.94 0.002 1 - 80 29 GLU HB2 H 1.93 0.002 1 - 81 29 GLU HB3 H 1.93 0.002 1 - 82 30 ALA H H 8.02 0.002 1 - 83 30 ALA HA H 3.49 0.002 1 - 84 30 ALA HB H 0.64 0.002 1 - 85 31 GLN H H 8.91 0.002 1 - 86 31 GLN HB2 H 2.15 0.002 2 - 87 31 GLN HB3 H 2.67 0.002 2 - 88 31 GLN HG2 H 2.47 0.002 2 - 89 31 GLN HG3 H 2.55 0.002 2 - 90 32 ALA H H 8.64 0.002 1 - 91 32 ALA HA H 4.13 0.002 1 - 92 32 ALA HB H 1.56 0.002 1 - 93 33 LEU H H 8.34 0.002 1 - 94 33 LEU HD1 H 0.89 0.002 2 - 95 33 LEU HD2 H 0.63 0.002 2 - 96 34 GLY H H 7.67 0.002 1 - 97 35 TRP H H 8.78 0.002 1 - 98 36 VAL H H 8.32 0.002 1 - 99 36 VAL HA H 4.29 0.002 1 - 100 36 VAL HB H 1.99 0.002 1 - 101 37 ALA H H 8.30 0.002 1 - 102 37 ALA HA H 3.75 0.002 1 - 103 37 ALA HB H 1.45 0.002 1 - 104 38 SER HA H 4.08 0.002 1 - 105 38 SER HB2 H 3.85 0.002 2 - 106 38 SER HB3 H 3.92 0.002 2 - 107 39 LYS H H 7.28 0.002 1 - 108 39 LYS HB2 H 1.72 0.002 2 - 109 39 LYS HB3 H 1.72 0.002 2 - 110 40 GLY H H 9.01 0.002 1 - 111 41 ASN H H 7.58 0.002 1 - 112 42 LEU H H 9.31 0.002 1 - 113 42 LEU HD1 H 0.51 0.002 2 - 114 42 LEU HD2 H -0.09 0.002 2 - 115 43 ALA H H 8.79 0.002 1 - 116 43 ALA HA H 4.25 0.002 1 - 117 43 ALA HB H 1.82 0.002 1 - 118 44 ASP H H 7.98 0.002 1 - 119 44 ASP HA H 4.62 0.002 1 - 120 45 VAL H H 7.88 0.002 1 - 121 45 VAL HA H 3.91 0.002 1 - 122 45 VAL HB H 2.07 0.002 1 - 123 45 VAL HG1 H 0.89 0.002 2 - 124 45 VAL HG2 H 0.69 0.002 2 - 125 46 ALA H H 7.48 0.002 1 - 126 46 ALA HB H 1.01 0.002 1 - 127 47 PRO HB2 H 2.37 0.002 2 - 128 47 PRO HB3 H 2.20 0.002 2 - 129 47 PRO HD2 H 3.35 0.002 2 - 130 47 PRO HD3 H 3.60 0.002 2 - 131 47 PRO HG2 H 2.44 0.002 2 - 132 47 PRO HG3 H 2.09 0.002 2 - 133 48 GLY H H 8.95 0.002 1 - 134 49 LYS H H 8.35 0.002 1 - 135 49 LYS HA H 4.41 0.002 1 - 136 49 LYS HD2 H 1.91 0.002 2 - 137 49 LYS HD3 H 1.32 0.002 2 - 138 49 LYS HE2 H 2.92 0.002 2 - 139 49 LYS HE3 H 2.98 0.002 2 - 140 49 LYS HG2 H 0.79 0.002 2 - 141 49 LYS HG3 H -0.01 0.002 2 - 142 50 SER H H 8.51 0.002 1 - 143 50 SER HA H 4.06 0.002 1 - 144 51 ILE HB H 1.65 0.002 1 - 145 51 ILE HD1 H -0.02 0.002 1 - 146 51 ILE HG2 H 0.61 0.002 1 - 147 53 GLY H H 9.38 0.002 1 - 148 54 ASP H H 8.22 0.002 1 - 149 55 ILE H H 8.60 0.002 1 - 150 55 ILE HA H 5.03 0.002 1 - 151 55 ILE HB H 2.02 0.002 1 - 152 55 ILE HD1 H 0.78 0.002 1 - 153 55 ILE HG12 H 1.16 0.002 2 - 154 55 ILE HG13 H 1.26 0.002 2 - 155 55 ILE HG2 H 0.97 0.002 1 - 156 56 PHE H H 8.69 0.002 1 - 157 57 SER HA H 4.30 0.002 1 - 158 58 ASN HA H 4.61 0.002 1 - 159 59 ARG HA H 4.21 0.002 1 - 160 59 ARG HB2 H 1.80 0.002 2 - 161 59 ARG HB3 H 1.52 0.002 2 - 162 59 ARG HD2 H 3.20 0.002 2 - 163 59 ARG HD3 H 3.15 0.002 2 - 164 60 GLU H H 7.38 0.002 1 - 165 60 GLU HA H 4.28 0.002 1 - 166 61 GLY H H 8.41 0.002 1 - 167 62 LYS H H 7.99 0.002 1 - 168 63 LEU H H 7.36 0.002 1 - 169 63 LEU HA H 3.52 0.002 1 - 170 63 LEU HD1 H -0.17 0.002 2 - 171 63 LEU HD2 H -1.60 0.002 2 - 172 63 LEU HG H -0.17 0.002 1 - 173 64 PRO HB2 H 2.18 0.002 2 - 174 64 PRO HB3 H 2.34 0.002 2 - 175 64 PRO HD2 H 3.46 0.002 2 - 176 64 PRO HD3 H 3.22 0.002 2 - 177 64 PRO HG2 H 2.16 0.002 2 - 178 64 PRO HG3 H 2.37 0.002 2 - 179 65 GLY H H 8.55 0.002 1 - 180 66 LYS H H 8.53 0.002 1 - 181 66 LYS HA H 4.11 0.002 1 - 182 66 LYS HB2 H 1.31 0.002 2 - 183 66 LYS HB3 H 1.91 0.002 2 - 184 66 LYS HG2 H 1.27 0.002 2 - 185 66 LYS HG3 H 0.59 0.002 2 - 186 69 ARG H H 8.43 0.002 1 - 187 70 THR H H 8.31 0.002 1 - 188 70 THR HA H 4.52 0.002 1 - 189 70 THR HG2 H 1.18 0.002 1 - 190 71 TRP H H 8.40 0.002 1 - 191 72 ARG H H 8.66 0.002 1 - 192 73 GLU H H 8.21 0.002 1 - 193 73 GLU HA H 5.21 0.002 1 - 194 74 ALA H H 9.04 0.002 1 - 195 74 ALA HA H 4.98 0.002 1 - 196 74 ALA HB H 1.26 0.002 1 - 197 75 ASP H H 9.90 0.002 1 - 198 76 ILE H H 8.74 0.002 1 - 199 76 ILE HA H 4.48 0.002 1 - 200 76 ILE HB H 1.56 0.002 1 - 201 76 ILE HD1 H 0.62 0.002 1 - 202 76 ILE HG2 H 1.21 0.002 1 - 203 77 ASN H H 9.84 0.002 1 - 204 77 ASN HA H 4.45 0.002 1 - 205 78 TYR HA H 5.50 0.002 1 - 206 79 THR H H 6.87 0.002 1 - 207 79 THR HA H 3.98 0.002 1 - 208 79 THR HG2 H 0.71 0.002 1 - 209 80 SER H H 8.03 0.002 1 - 210 80 SER HA H 4.74 0.002 1 - 211 80 SER HB2 H 3.60 0.002 2 - 212 80 SER HB3 H 4.00 0.002 2 - 213 81 GLY H H 9.09 0.002 1 - 214 83 ARG H H 6.57 0.002 1 - 215 83 ARG HA H 4.15 0.002 1 - 216 84 ASN HA H 4.73 0.002 1 - 217 85 SER H H 8.70 0.002 1 - 218 85 SER HB2 H 3.64 0.002 2 - 219 85 SER HB3 H 3.61 0.002 2 - 220 86 ASP H H 7.65 0.002 1 - 221 86 ASP HA H 4.89 0.002 1 - 222 87 ARG H H 8.18 0.002 1 - 223 88 ILE H H 9.11 0.002 1 - 224 88 ILE HA H 5.25 0.002 1 - 225 88 ILE HB H 1.84 0.002 1 - 226 88 ILE HD1 H 0.76 0.002 1 - 227 88 ILE HG2 H 0.99 0.002 1 - 228 89 LEU H H 9.76 0.002 1 - 229 89 LEU HA H 5.39 0.002 1 - 230 89 LEU HD1 H 0.29 0.002 2 - 231 89 LEU HD2 H 0.94 0.002 2 - 232 89 LEU HG H 0.69 0.002 1 - 233 90 TYR H H 8.58 0.002 1 - 234 90 TYR HA H 6.32 0.002 1 - 235 91 SER H H 8.78 0.002 1 - 236 92 SER H H 8.97 0.002 1 - 237 92 SER HA H 4.24 0.002 1 - 238 93 ASP H H 7.26 0.002 1 - 239 94 TRP H H 7.05 0.002 1 - 240 94 TRP HA H 4.71 0.002 1 - 241 95 LEU H H 7.53 0.002 1 - 242 95 LEU HD1 H 0.93 0.002 2 - 243 95 LEU HD2 H 0.98 0.002 2 - 244 96 ILE H H 8.65 0.002 1 - 245 96 ILE HA H 5.21 0.002 1 - 246 96 ILE HB H 2.04 0.002 1 - 247 96 ILE HD1 H 0.50 0.002 1 - 248 96 ILE HG2 H 0.85 0.002 1 - 249 97 TYR H H 10.21 0.002 1 - 250 97 TYR HA H 5.65 0.002 1 - 251 98 LYS H H 9.45 0.002 1 - 252 98 LYS HA H 5.43 0.002 1 - 253 98 LYS HB2 H 1.77 0.002 2 - 254 98 LYS HB3 H 1.72 0.002 2 - 255 98 LYS HE2 H 2.24 0.002 2 - 256 98 LYS HE3 H 2.84 0.002 2 - 257 99 THR H H 9.06 0.002 1 - 258 99 THR HG2 H 0.72 0.002 1 - 259 100 THR H H 8.34 0.002 1 - 260 100 THR HA H 4.32 0.002 1 - 261 100 THR HG2 H 0.82 0.002 1 - 262 102 ALA H H 7.79 0.002 1 - 263 103 TYR H H 7.60 0.002 1 - 264 103 TYR HA H 4.58 0.002 1 - 265 104 GLN H H 7.23 0.002 1 - 266 104 GLN HA H 3.92 0.002 1 - 267 104 GLN HB2 H 1.72 0.002 2 - 268 104 GLN HB3 H 1.91 0.002 2 - 269 104 GLN HG2 H 2.59 0.002 2 - 270 104 GLN HG3 H 2.54 0.002 2 - 271 105 THR H H 7.75 0.002 1 - 272 105 THR HG2 H 1.01 0.002 1 - 273 106 PHE H H 8.56 0.002 1 - 274 106 PHE HA H 5.24 0.002 1 - 275 107 THR H H 9.32 0.002 1 - 276 107 THR HB H 4.25 0.002 1 - 277 107 THR HG2 H 1.05 0.002 1 - 278 108 LYS H H 8.45 0.002 1 - 279 108 LYS HA H 4.26 0.002 1 - 280 108 LYS HE2 H 2.86 0.002 2 - 281 108 LYS HE3 H 2.99 0.002 2 - 282 109 ILE HD1 H 0.82 0.002 1 - 283 109 ILE HG2 H 0.57 0.002 1 - 284 110 ARG H H 8.57 0.002 1 - 285 110 ARG HA H 4.37 0.002 1 - 286 110 ARG HB2 H 1.91 0.002 2 - 287 110 ARG HB3 H 1.85 0.002 2 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr16205.str.corr b/train_model/shifts/bmr16205.str.corr deleted file mode 100644 index 189d321..0000000 --- a/train_model/shifts/bmr16205.str.corr +++ /dev/null @@ -1,2245 +0,0 @@ -data_16205 - -#Corrected using PDB structure: 1HSLB -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 28 G HA 3.88 4.59 -#161 D HA 4.20 5.01 -#180 F HA 5.82 4.87 -# -#After reference correction, the following residues still -#have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -#124 T CA 59.17 64.47 -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 38 C CB 46.94 40.26 -# -#After reference correction, the following residues still -#have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 10 T C 182.30 172.53 -# 55 L C 173.53 179.54 -#238 G C 178.88 172.82 -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -# 13 T N 115.61 105.38 -#135 I N 123.85 113.08 -#142 G N 106.35 116.42 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#0.06 2.49 2.43 2.49 0.13 0.01 -# -#bmr16205.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr16205.str file): -#HA CA CB CO N HN -#N/A +2.46 +2.46 +2.49 +0.13 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.02 +/-0.14 +/-0.14 +/-0.14 +/-0.26 +/-0.04 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.842 0.965 0.993 0.769 0.830 0.660 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.148 1.024 0.975 1.023 1.873 0.310 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Backbone 1H, 13C, and 15N Chemical Shift Assignments for apo HisJ and holo HisJ -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Igarashi Shunsuke . . - 2 Osawa Masanori . . - 3 Shimada Ichio . . - - stop_ - - _BMRB_accession_number 16205 - _BMRB_flat_file_name bmr16205.str - _Entry_type new - _Submission_date 2009-03-09 - _Accession_date 2009-03-09 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details . - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '13C chemical shifts' 755 - '1H chemical shifts' 613 - '15N chemical shifts' 213 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2010-01-11 original author . - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title 'Backbone resonance assignments for the ligand binding subunit of the histidine permease complex (HisJ) from Escherichia coli, under histidine-bound and unbound states.' - _Citation_status published - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID 19921465 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Igarashi Shunsuke . . - 2 Osawa Masanori . . - 3 Ozawa Shin-Ichiro . . - 4 Shimada Ichio . . - - stop_ - - _Journal_abbreviation 'Biomol. NMR Assignments' - _Journal_name_full 'Biomolecular NMR assignments' - _Journal_volume . - _Journal_issue . - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first . - _Page_last . - _Year 2009 - _Details . - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name 'apo HisJ' - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - subunit1 $HisJ - - stop_ - - _System_molecular_weight . - _System_physical_state native - _System_oligomer_state ? - _System_paramagnetic no - _System_thiol_state . - _Database_query_date . - _Details . - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_HisJ - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common HisJ - _Molecular_mass . - _Mol_thiol_state 'all disulfide bound' - _Details . - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 238 - _Mol_residue_sequence -; -AIPQNIRIGTDPTYAPFESK -NSQGELVGFDIDLAKELCKR -INTQCTFVENPLDALIPSLK -AKKIDAIMSSLSITEKRQQE -IAFTDKLYAADSRLVVAKNS -DIQPTVESLKGKRVGVLQGT -TQETFGNEHWAPKGIEIVSY -QGQDNIYSDLTAGRIDAAFQ -DEVAASEGFLKQPVGKDYKF -GGPSVKDEKLFGVGTGMGLR -KEDNELREALNKAFAEMRAD -GTYEKLAKKYFDFDVYGG -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 ALA 2 ILE 3 PRO 4 GLN 5 ASN - 6 ILE 7 ARG 8 ILE 9 GLY 10 THR - 11 ASP 12 PRO 13 THR 14 TYR 15 ALA - 16 PRO 17 PHE 18 GLU 19 SER 20 LYS - 21 ASN 22 SER 23 GLN 24 GLY 25 GLU - 26 LEU 27 VAL 28 GLY 29 PHE 30 ASP - 31 ILE 32 ASP 33 LEU 34 ALA 35 LYS - 36 GLU 37 LEU 38 CYS 39 LYS 40 ARG - 41 ILE 42 ASN 43 THR 44 GLN 45 CYS - 46 THR 47 PHE 48 VAL 49 GLU 50 ASN - 51 PRO 52 LEU 53 ASP 54 ALA 55 LEU - 56 ILE 57 PRO 58 SER 59 LEU 60 LYS - 61 ALA 62 LYS 63 LYS 64 ILE 65 ASP - 66 ALA 67 ILE 68 MET 69 SER 70 SER - 71 LEU 72 SER 73 ILE 74 THR 75 GLU - 76 LYS 77 ARG 78 GLN 79 GLN 80 GLU - 81 ILE 82 ALA 83 PHE 84 THR 85 ASP - 86 LYS 87 LEU 88 TYR 89 ALA 90 ALA - 91 ASP 92 SER 93 ARG 94 LEU 95 VAL - 96 VAL 97 ALA 98 LYS 99 ASN 100 SER - 101 ASP 102 ILE 103 GLN 104 PRO 105 THR - 106 VAL 107 GLU 108 SER 109 LEU 110 LYS - 111 GLY 112 LYS 113 ARG 114 VAL 115 GLY - 116 VAL 117 LEU 118 GLN 119 GLY 120 THR - 121 THR 122 GLN 123 GLU 124 THR 125 PHE - 126 GLY 127 ASN 128 GLU 129 HIS 130 TRP - 131 ALA 132 PRO 133 LYS 134 GLY 135 ILE - 136 GLU 137 ILE 138 VAL 139 SER 140 TYR - 141 GLN 142 GLY 143 GLN 144 ASP 145 ASN - 146 ILE 147 TYR 148 SER 149 ASP 150 LEU - 151 THR 152 ALA 153 GLY 154 ARG 155 ILE - 156 ASP 157 ALA 158 ALA 159 PHE 160 GLN - 161 ASP 162 GLU 163 VAL 164 ALA 165 ALA - 166 SER 167 GLU 168 GLY 169 PHE 170 LEU - 171 LYS 172 GLN 173 PRO 174 VAL 175 GLY - 176 LYS 177 ASP 178 TYR 179 LYS 180 PHE - 181 GLY 182 GLY 183 PRO 184 SER 185 VAL - 186 LYS 187 ASP 188 GLU 189 LYS 190 LEU - 191 PHE 192 GLY 193 VAL 194 GLY 195 THR - 196 GLY 197 MET 198 GLY 199 LEU 200 ARG - 201 LYS 202 GLU 203 ASP 204 ASN 205 GLU - 206 LEU 207 ARG 208 GLU 209 ALA 210 LEU - 211 ASN 212 LYS 213 ALA 214 PHE 215 ALA - 216 GLU 217 MET 218 ARG 219 ALA 220 ASP - 221 GLY 222 THR 223 TYR 224 GLU 225 LYS - 226 LEU 227 ALA 228 LYS 229 LYS 230 TYR - 231 PHE 232 ASP 233 PHE 234 ASP 235 VAL - 236 TYR 237 GLY 238 GLY - - stop_ - - _Sequence_homology_query_date 2010-01-16 - _Sequence_homology_query_revised_last_date 2010-01-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - BMRB 16204 HisJ 100.00 238 100.00 100.00 4.82e-136 - PDB 1HPB "The Bacterial Periplasmic Histidine-Binding Protein: Structure(Slash)function Analysis Of The Ligand-Binding Site And Comparison With Related Proteins" 100.00 238 98.32 99.16 5.24e-134 - PDB 1HSL "Refined 1.89 Angstroms Structure Of The Histidine-Binding Protein Complexed With Histidine And Its Relationship With Many Other Active Transport(Slash)chemosensory Receptors" 100.00 238 98.32 99.16 5.24e-134 - DBJ BAA16155 "histidine/lysine/arginine/ornithine transporter subunit [Escherichia coli str. K12 substr. W3110]" 100.00 260 100.00 100.00 7.69e-137 - DBJ BAB36616 "histidine transport system histidine-binding periplasmic protein [Escherichia coli O157:H7 str. Sakai]" 100.00 260 100.00 100.00 7.69e-137 - DBJ BAG66608 "histidine/lysine/arginine/ornithine transporter subunit [Escherichia coli O111:H-]" 100.00 260 99.58 100.00 1.11e-136 - DBJ BAG78142 "histidine ABC transporter substrate binding component [Escherichia coli SE11]" 100.00 260 100.00 100.00 7.69e-137 - DBJ BAI26504 "histidine/lysine/arginine/ornithine transporter subunit HisJ [Escherichia coli O26:H11 str. 11368]" 100.00 260 100.00 100.00 7.69e-137 - EMBL CAA24658 "unnamed protein product [Salmonella typhimurium]" 100.00 260 98.32 99.16 9.16e-135 - EMBL CAA24659 "unnamed protein product [Salmonella typhimurium]" 100.00 260 98.32 99.16 9.16e-135 - EMBL CAQ32711 "hisJ [Escherichia coli BL21(DE3)]" 100.00 260 100.00 100.00 7.69e-137 - EMBL CAQ88390 "histidine/lysine/arginine/ornithine transporter subunit ; periplasmic-binding component of ABC superfamily [Escherichia fergusonii ATCC 35469]" 100.00 260 100.00 100.00 8.15e-137 - EMBL CAQ99227 "histidine/lysine/arginine/ornithine transporter subunit ; periplasmic-binding component of ABC superfamily [Escherichia coli IAI1]" 100.00 260 100.00 100.00 7.69e-137 - GB AAA75578 "J protein [Salmonella enterica subsp. enterica serovar Typhimurium]" 100.00 260 98.32 99.16 9.16e-135 - GB AAA85769 "histidine-binding periplasmic protein HisJ [Escherichia coli]" 100.00 260 99.58 99.58 3.10e-136 - GB AAC75369 "histidine/lysine/arginine/ornithine transporter subunit [Escherichia coli str. K-12 substr. MG1655]" 100.00 260 100.00 100.00 7.69e-137 - GB AAG57438 "histidine-binding periplasmic protein of high-affinity histidine transport system [Escherichia coli O157:H7 EDL933]" 100.00 260 100.00 100.00 7.69e-137 - GB AAL21255 "histidine transport protein [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 100.00 260 98.32 99.16 9.16e-135 - PRF 0809313B "protein hisJ" 100.00 260 98.32 99.16 9.16e-135 - REF AP_002909 "histidine/lysine/arginine/ornithine transporter subunit [Escherichia coli str. K-12 substr. W3110]" 100.00 260 100.00 100.00 7.69e-137 - REF NP_288883 "histidine-binding periplasmic protein of high-affinity histidine transport system [Escherichia coli O157:H7 EDL933]" 100.00 260 100.00 100.00 7.69e-137 - REF NP_311220 "histidine transport system histidine-binding periplasmic protein [Escherichia coli O157:H7 str. Sakai]" 100.00 260 100.00 100.00 7.69e-137 - REF NP_416812 "histidine/lysine/arginine/ornithine transporter subunit [Escherichia coli str. K-12 substr. MG1655]" 100.00 260 100.00 100.00 7.69e-137 - REF NP_461296 "histidine transport protein [Salmonella typhimurium LT2]" 100.00 260 98.32 99.16 9.16e-135 - SP P02910 "RecName: Full=Histidine-binding periplasmic protein; Short=HBP; Flags: Precursor" 100.00 260 98.32 99.16 9.16e-135 - SP P0AEU0 "RecName: Full=Histidine-binding periplasmic protein; Short=HBP; Flags: Precursor" 100.00 260 100.00 100.00 7.69e-137 - SP P0AEU1 "RecName: Full=Histidine-binding periplasmic protein; Short=HBP; Flags: Precursor" 100.00 260 100.00 100.00 7.69e-137 - SP P0AEU2 "RecName: Full=Histidine-binding periplasmic protein; Short=HBP; Flags: Precursor" 100.00 260 100.00 100.00 7.69e-137 - - stop_ - -save_ - - - ######################################## - # Molecular bond linkage definitions # - ######################################## - -save_crosslink_bonds - _Saveframe_category crosslink_bonds - - - loop_ - _Bond_order - _Bond_type - _Atom_one_mol_system_component_name - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_atom_name - _Atom_two_mol_system_component_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_atom_name - - single disulfide subunit1 38 CYS SG subunit1 45 CYS SG - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - _Strain - - $HisJ 'E. coli' 562 Eubacteria . Escherichia coli BL21(DE3) - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $HisJ 'recombinant technology' . Escherichia coli BL21(DE3) pET28a - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - H2O 90 % 'natural abundance' - D2O 10 % 'natural abundance' - 'sodium chloride' 50 mM 'natural abundance' - 'sodium phosphate' 50 mM 'natural abundance' - TSP 1 mM 'natural abundance' - $HisJ 2 mM '[U-99% 13C; U-99% 15N]' - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_SPARKY - _Saveframe_category software - - _Name SPARKY - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - Goddard . . - - stop_ - - loop_ - _Task - - 'peak picking' - 'chemical shift assignment' - - stop_ - - _Details . - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 600 - _Details . - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_2D_1H-15N_HSQC_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $sample_1 - -save_ - - -save_3D_CBCA(CO)NH_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D CBCA(CO)NH' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCACB_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCACB' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCO_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCO' - _Sample_label $sample_1 - -save_ - - -save_3D_HN(CA)CO_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HN(CA)CO' - _Sample_label $sample_1 - -save_ - - -save_3D_C(CO)NH_6 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D C(CO)NH' - _Sample_label $sample_1 - -save_ - - -save_3D_1H-15N_NOESY_7 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 1H-15N NOESY' - _Sample_label $sample_1 - -save_ - - -save_3D_1H-15N_TOCSY_8 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 1H-15N TOCSY' - _Sample_label $sample_1 - -save_ - - -save_3D_HBHA(CO)NH_9 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HBHA(CO)NH' - _Sample_label $sample_1 - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 298 . K - pH 6.5 . pH - pressure 1 . atm - 'ionic strength' 100 . mM - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - TSP H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 - TSP C 13 'methyl protons' ppm 0.00 internal indirect . . . 0.251449530 - TSP N 15 'methyl protons' ppm 0.00 internal indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# The values other than 1 are used for those atoms with different # -# chemical shifts that cannot be assigned to stereospecific atoms # -# or to specific residues or chains. # -# # -# Index Value Definition # -# # -# 1 Unique (including isolated methyl protons, # -# geminal atoms, and geminal methyl # -# groups with identical chemical shifts) # -# (e.g. ILE HD11, HD12, HD13 protons) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups (e.g. ASP HB2 and HB3 # -# protons, LEU CD1 and CD2 carbons, or # -# LEU HD11, HD12, HD13 and HD21, HD22, # -# HD23 methyl protons) # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. TYR HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. LYS HG and # -# HD protons or TRP HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # -# 6 Intermolecular ambiguities (e.g. ASP 31 CA # -# in monomer 1 and ASP 31 CA in monomer 2 # -# of an asymmetrical homodimer, duplex # -# DNA assignments, or other assignments # -# that may apply to atoms in one or more # -# molecule in the molecular assembly) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Experiment_label - - '2D 1H-15N HSQC' - '3D HN(CA)CO' - '3D 1H-15N TOCSY' - '3D HBHA(CO)NH' - - stop_ - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name subunit1 - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 3 PRO C C 175.88 0.503 1 - 2 3 PRO CA C 62.47 0.503 1 - 3 3 PRO CB C 32.19 0.503 1 - 4 4 GLN H H 8.41 0.013 1 - 5 4 GLN HA H 4.07 0.013 1 - 6 4 GLN HB2 H 2.06 0.013 2 - 7 4 GLN HB3 H 1.93 0.013 2 - 8 4 GLN C C 175.27 0.503 1 - 9 4 GLN CA C 57.44 0.503 1 - 10 4 GLN CB C 29.06 0.503 1 - 11 4 GLN CG C 34.25 0.503 1 - 12 4 GLN N N 119.00 0.633 1 - 13 5 ASN H H 7.38 0.013 1 - 14 5 ASN HA H 5.34 0.013 1 - 15 5 ASN HB2 H 2.43 0.013 2 - 16 5 ASN C C 173.28 0.503 1 - 17 5 ASN CA C 51.87 0.503 1 - 18 5 ASN CB C 41.15 0.503 1 - 19 5 ASN N N 115.52 0.633 1 - 20 6 ILE H H 8.36 0.013 1 - 21 6 ILE HA H 4.32 0.013 1 - 22 6 ILE HB H 1.75 0.013 1 - 23 6 ILE C C 174.43 0.503 1 - 24 6 ILE CA C 59.30 0.503 1 - 25 6 ILE CB C 40.98 0.503 1 - 26 6 ILE N N 119.24 0.633 1 - 27 7 ARG H H 9.11 0.013 1 - 28 7 ARG HA H 4.75 0.013 1 - 29 7 ARG HB2 H 1.65 0.013 2 - 30 7 ARG HB3 H 1.46 0.013 2 - 31 7 ARG C C 175.60 0.503 1 - 32 7 ARG CA C 53.98 0.503 1 - 34 7 ARG N N 125.46 0.633 1 - 35 8 ILE H H 9.23 0.013 1 - 36 8 ILE HA H 4.41 0.013 1 - 37 8 ILE HB H 1.16 0.013 1 - 38 8 ILE C C 175.33 0.503 1 - 39 8 ILE CA C 59.56 0.503 1 - 40 8 ILE CB C 38.19 0.503 1 - 41 8 ILE N N 126.71 0.633 1 - 42 9 GLY H H 9.36 0.013 1 - 43 9 GLY HA2 H 3.12 0.013 2 - 44 9 GLY HA3 H 5.38 0.013 2 - 45 9 GLY C C 171.44 0.503 1 - 47 9 GLY N N 114.35 0.633 1 - 48 10 THR H H 8.59 0.013 1 - 49 10 THR C C 182.30 0.503 1 - 50 10 THR CA C 61.65 0.503 1 - 51 10 THR CB C 70.34 0.503 1 - 52 10 THR CG2 C 18.71 0.503 1 - 54 11 ASP H H 8.15 0.013 1 - 55 11 ASP C C 177.34 0.503 1 - 56 11 ASP CB C 41.06 0.503 1 - 57 11 ASP N N 126.51 0.633 1 - 58 12 PRO HA H 4.36 0.013 1 - 59 12 PRO HB2 H 2.06 0.013 2 - 60 12 PRO HB3 H 1.27 0.013 2 - 61 12 PRO C C 175.10 0.503 1 - 62 12 PRO CA C 62.11 0.503 1 - 63 12 PRO CB C 28.46 0.503 1 - 64 13 THR H H 8.72 0.013 1 - 65 13 THR C C 173.76 0.503 1 - 66 13 THR CA C 59.65 0.503 1 - 67 13 THR CB C 68.88 0.503 1 - 68 13 THR CG2 C 21.37 0.503 1 - 69 13 THR N N 115.61 0.633 1 - 70 14 TYR H H 8.91 0.013 1 - 71 14 TYR HA H 5.31 0.013 1 - 72 14 TYR HB2 H 3.65 0.013 2 - 73 14 TYR HB3 H 2.83 0.013 2 - 75 14 TYR CA C 54.16 0.503 1 - 76 14 TYR CB C 39.19 0.503 1 - 78 15 ALA H H 8.91 0.013 1 - 80 15 ALA CA C 51.62 0.503 1 - 81 15 ALA CB C 16.58 0.503 1 - 82 15 ALA N N 131.67 0.633 1 - 83 16 PRO HA H 4.25 0.013 1 - 84 16 PRO HB2 H 1.87 0.013 2 - 85 16 PRO HB3 H 1.71 0.013 2 - 86 16 PRO CA C 63.20 0.503 1 - 87 16 PRO CB C 32.34 0.503 1 - 88 17 PHE H H 8.09 0.013 1 - 89 17 PHE HA H 4.03 0.013 1 - 90 17 PHE HB2 H 3.10 0.013 2 - 91 17 PHE HB3 H 2.88 0.013 2 - 92 17 PHE CA C 62.42 0.503 1 - 93 17 PHE CB C 38.34 0.503 1 - 94 17 PHE N N 124.67 0.633 1 - 95 18 GLU H H 7.70 0.013 1 - 96 18 GLU HA H 4.67 0.013 1 - 97 18 GLU C C 173.34 0.503 1 - 98 18 GLU CA C 54.51 0.503 1 - 99 18 GLU CB C 29.53 0.503 1 - 100 18 GLU N N 111.38 0.633 1 - 101 19 SER H H 8.74 0.013 1 - 102 19 SER C C 171.31 0.503 1 - 103 19 SER CA C 57.30 0.503 1 - 104 19 SER CB C 63.03 0.503 1 - 105 19 SER N N 116.82 0.633 1 - 106 20 LYS H H 8.20 0.013 1 - 107 20 LYS HA H 5.41 0.013 1 - 108 20 LYS HB2 H 1.57 0.013 2 - 109 20 LYS C C 177.33 0.503 1 - 110 20 LYS CA C 53.81 0.503 1 - 111 20 LYS CB C 34.15 0.503 1 - 112 20 LYS CD C 28.56 0.503 4 - 113 20 LYS CE C 41.51 0.503 1 - 114 20 LYS CG C 24.98 0.503 4 - 116 21 ASN H H 8.56 0.013 1 - 117 21 ASN C C 177.78 0.503 1 - 118 21 ASN CA C 50.36 0.503 1 - 119 21 ASN CB C 38.40 0.503 1 - 120 21 ASN N N 121.96 0.633 1 - 121 22 SER C C 175.11 0.503 1 - 122 22 SER CA C 61.12 0.503 1 - 124 23 GLN H H 7.50 0.013 1 - 125 23 GLN HA H 4.38 0.013 1 - 126 23 GLN HB2 H 2.26 0.013 2 - 127 23 GLN HB3 H 1.90 0.013 2 - 128 23 GLN C C 175.90 0.503 1 - 129 23 GLN CA C 55.39 0.503 1 - 130 23 GLN CB C 28.80 0.503 1 - 131 23 GLN CG C 34.35 0.503 1 - 132 23 GLN N N 118.80 0.633 1 - 133 24 GLY H H 8.15 0.013 1 - 134 24 GLY HA2 H 4.17 0.013 2 - 135 24 GLY HA3 H 3.56 0.013 2 - 136 24 GLY C C 173.49 0.503 1 - 137 24 GLY CA C 45.19 0.503 1 - 138 24 GLY N N 108.25 0.633 1 - 139 25 GLU H H 7.81 0.013 1 - 140 25 GLU HA H 4.23 0.013 1 - 141 25 GLU HB2 H 1.79 0.013 2 - 142 25 GLU C C 175.50 0.503 1 - 143 25 GLU CA C 54.69 0.503 1 - 144 25 GLU CB C 30.35 0.503 1 - 145 25 GLU CG C 35.81 0.503 1 - 146 25 GLU N N 120.67 0.633 1 - 147 26 LEU H H 8.25 0.013 1 - 148 26 LEU HA H 4.67 0.013 1 - 149 26 LEU HB2 H 1.38 0.013 2 - 150 26 LEU HB3 H 1.06 0.013 2 - 151 26 LEU C C 176.14 0.503 1 - 152 26 LEU CA C 54.26 0.503 1 - 154 26 LEU N N 123.12 0.633 1 - 155 27 VAL H H 8.87 0.013 1 - 156 27 VAL HA H 4.66 0.013 1 - 157 27 VAL HB H 2.02 0.013 1 - 158 27 VAL C C 174.96 0.503 1 - 159 27 VAL CA C 58.43 0.503 1 - 160 27 VAL CB C 36.69 0.503 1 - 161 27 VAL CG1 C 21.84 0.503 1 - 162 27 VAL CG2 C 17.76 0.503 1 - 163 27 VAL N N 117.67 0.633 1 - 164 28 GLY H H 8.59 0.013 1 - 165 28 GLY HA2 H 4.38 0.013 2 - 166 28 GLY HA3 H 3.27 0.013 2 - 167 28 GLY C C 174.09 0.503 1 - 168 28 GLY CA C 43.98 0.503 1 - 169 28 GLY N N 109.43 0.633 1 - 170 29 PHE H H 8.26 0.013 1 - 171 29 PHE HA H 4.03 0.013 1 - 172 29 PHE HB2 H 2.19 0.013 2 - 173 29 PHE HB3 H 1.89 0.013 2 - 174 29 PHE C C 177.60 0.503 1 - 175 29 PHE CA C 59.93 0.503 1 - 176 29 PHE CB C 39.40 0.503 1 - 177 29 PHE N N 119.42 0.633 1 - 178 30 ASP H H 8.92 0.013 1 - 179 30 ASP HA H 4.37 0.013 1 - 180 30 ASP HB2 H 3.18 0.013 2 - 181 30 ASP HB3 H 2.35 0.013 2 - 182 30 ASP C C 178.85 0.503 1 - 183 30 ASP CA C 56.29 0.503 1 - 184 30 ASP CB C 38.81 0.503 1 - 185 30 ASP N N 116.15 0.633 1 - 186 31 ILE H H 6.53 0.013 1 - 187 31 ILE HA H 3.48 0.013 1 - 188 31 ILE HB H 2.21 0.013 1 - 189 31 ILE C C 177.62 0.503 1 - 190 31 ILE CA C 61.17 0.503 1 - 191 31 ILE CB C 34.22 0.503 1 - 192 31 ILE N N 118.29 0.633 1 - 193 32 ASP H H 8.52 0.013 1 - 194 32 ASP C C 179.99 0.503 1 - 195 32 ASP CA C 57.31 0.503 1 - 196 32 ASP CB C 40.87 0.503 1 - 197 32 ASP N N 120.72 0.633 1 - 198 33 LEU H H 8.48 0.013 1 - 199 33 LEU HA H 3.73 0.013 1 - 200 33 LEU HB2 H 1.80 0.013 2 - 201 33 LEU HB3 H 1.04 0.013 2 - 202 33 LEU C C 178.15 0.503 1 - 203 33 LEU CA C 58.05 0.503 1 - 204 33 LEU CB C 43.00 0.503 1 - 205 33 LEU N N 120.03 0.633 1 - 206 34 ALA H H 8.37 0.013 1 - 207 34 ALA HA H 3.88 0.013 1 - 208 34 ALA HB H 1.67 0.013 1 - 209 34 ALA C C 178.28 0.503 1 - 210 34 ALA CA C 55.35 0.503 1 - 211 34 ALA CB C 17.93 0.503 1 - 212 34 ALA N N 119.81 0.633 1 - 213 35 LYS H H 8.78 0.013 1 - 214 35 LYS HA H 3.92 0.013 1 - 215 35 LYS HB2 H 1.95 0.013 2 - 216 35 LYS HB3 H 1.87 0.013 2 - 217 35 LYS C C 179.78 0.503 1 - 218 35 LYS CA C 60.79 0.503 1 - 219 35 LYS CB C 32.52 0.503 1 - 220 35 LYS CD C 26.63 0.503 4 - 221 35 LYS CE C 41.82 0.503 1 - 222 35 LYS CG C 29.74 0.503 4 - 223 35 LYS N N 116.04 0.633 1 - 224 36 GLU H H 7.66 0.013 1 - 225 36 GLU HA H 4.16 0.013 1 - 226 36 GLU HB2 H 1.98 0.013 2 - 227 36 GLU C C 178.02 0.503 1 - 228 36 GLU CA C 58.60 0.503 1 - 229 36 GLU CB C 28.61 0.503 1 - 230 36 GLU N N 121.02 0.633 1 - 231 37 LEU H H 8.55 0.013 1 - 232 37 LEU HA H 3.79 0.013 1 - 233 37 LEU HB2 H 1.93 0.013 2 - 234 37 LEU HB3 H 1.18 0.013 2 - 235 37 LEU C C 178.36 0.503 1 - 236 37 LEU CA C 58.56 0.503 1 - 237 37 LEU CB C 40.98 0.503 1 - 238 37 LEU N N 121.09 0.633 1 - 239 38 CYS H H 8.61 0.013 1 - 240 38 CYS HA H 3.86 0.013 1 - 241 38 CYS HB2 H 2.91 0.013 2 - 242 38 CYS C C 175.48 0.503 1 - 243 38 CYS CA C 62.81 0.503 1 - 244 38 CYS CB C 46.97 0.503 1 - 245 38 CYS N N 115.27 0.633 1 - 246 39 LYS H H 7.46 0.013 1 - 247 39 LYS HA H 4.09 0.013 1 - 248 39 LYS HB2 H 1.95 0.013 2 - 249 39 LYS C C 180.47 0.503 1 - 250 39 LYS CA C 58.92 0.503 1 - 251 39 LYS CB C 32.05 0.503 1 - 252 39 LYS N N 118.77 0.633 1 - 253 40 ARG H H 8.04 0.013 1 - 254 40 ARG HA H 4.04 0.013 1 - 255 40 ARG C C 178.44 0.503 1 - 256 40 ARG CA C 58.80 0.503 1 - 257 40 ARG CB C 30.66 0.503 1 - 258 40 ARG N N 119.02 0.633 1 - 259 41 ILE H H 7.76 0.013 1 - 260 41 ILE HA H 4.48 0.013 1 - 261 41 ILE HB H 2.01 0.013 1 - 262 41 ILE C C 174.62 0.503 1 - 263 41 ILE CA C 61.05 0.503 1 - 264 41 ILE CB C 37.33 0.503 1 - 265 41 ILE N N 111.12 0.633 1 - 266 42 ASN H H 7.72 0.013 1 - 267 42 ASN HA H 4.27 0.013 1 - 268 42 ASN HB2 H 3.14 0.013 2 - 269 42 ASN HB3 H 2.55 0.013 2 - 270 42 ASN C C 173.25 0.503 1 - 271 42 ASN CA C 53.69 0.503 1 - 272 42 ASN CB C 36.87 0.503 1 - 273 42 ASN N N 118.05 0.633 1 - 274 43 THR H H 7.88 0.013 1 - 275 43 THR C C 172.71 0.503 1 - 276 43 THR CA C 60.10 0.503 1 - 277 43 THR CB C 70.67 0.503 1 - 278 43 THR N N 112.64 0.633 1 - 279 44 GLN H H 8.02 0.013 1 - 280 44 GLN C C 175.19 0.503 1 - 281 44 GLN CA C 54.62 0.503 1 - 282 44 GLN CB C 29.18 0.503 1 - 283 44 GLN N N 123.39 0.633 1 - 284 45 CYS H H 8.91 0.013 1 - 285 45 CYS HA H 5.05 0.013 1 - 286 45 CYS HB2 H 2.64 0.013 2 - 287 45 CYS C C 173.53 0.503 1 - 288 45 CYS CA C 53.21 0.503 1 - 289 45 CYS CB C 47.11 0.503 1 - 290 45 CYS N N 123.80 0.633 1 - 291 46 THR H H 8.23 0.013 1 - 292 46 THR C C 172.43 0.503 1 - 293 46 THR CA C 60.34 0.503 1 - 294 46 THR CB C 71.29 0.503 1 - 295 46 THR N N 118.20 0.633 1 - 296 47 PHE H H 8.96 0.013 1 - 297 47 PHE HA H 5.37 0.013 1 - 298 47 PHE HB2 H 2.88 0.013 2 - 299 47 PHE HB3 H 2.56 0.013 2 - 300 47 PHE C C 175.56 0.503 1 - 301 47 PHE CA C 57.42 0.503 1 - 302 47 PHE CB C 41.24 0.503 1 - 303 47 PHE N N 123.54 0.633 1 - 304 48 VAL H H 9.25 0.013 1 - 305 48 VAL HA H 4.13 0.013 1 - 306 48 VAL C C 174.40 0.503 1 - 307 48 VAL CA C 60.78 0.503 1 - 308 48 VAL CB C 34.32 0.503 1 - 309 48 VAL N N 125.74 0.633 1 - 310 49 GLU H H 8.59 0.013 1 - 311 49 GLU HA H 5.21 0.013 1 - 312 49 GLU C C 176.58 0.503 1 - 313 49 GLU CA C 54.53 0.503 1 - 314 49 GLU CB C 30.03 0.503 1 - 315 49 GLU CG C 35.96 0.503 1 - 317 50 ASN H H 8.91 0.013 1 - 318 50 ASN HA H 4.90 0.013 1 - 319 50 ASN C C 170.37 0.503 1 - 320 50 ASN CA C 51.22 0.503 1 - 321 50 ASN CB C 44.37 0.503 1 - 322 50 ASN N N 126.71 0.633 1 - 323 51 PRO C C 178.37 0.503 1 - 324 51 PRO CA C 61.79 0.503 1 - 325 51 PRO CB C 32.09 0.503 1 - 326 51 PRO CD C 49.58 0.503 1 - 327 51 PRO CG C 27.57 0.503 1 - 328 52 LEU H H 9.10 0.013 1 - 329 52 LEU C C 179.32 0.503 1 - 330 52 LEU CA C 58.34 0.503 1 - 331 52 LEU CB C 42.24 0.503 1 - 332 52 LEU N N 123.87 0.633 1 - 333 53 ASP H H 8.62 0.013 1 - 334 53 ASP HA H 4.23 0.013 1 - 335 53 ASP C C 176.23 0.503 1 - 336 53 ASP CA C 56.14 0.503 1 - 338 53 ASP N N 114.95 0.633 1 - 339 54 ALA H H 8.06 0.013 1 - 340 54 ALA HA H 4.41 0.013 1 - 341 54 ALA HB H 1.32 0.013 1 - 346 55 LEU H H 7.78 0.013 1 - 347 55 LEU C C 173.53 0.503 1 - 348 55 LEU CA C 59.05 0.503 1 - 350 57 PRO C C 179.78 0.503 1 - 351 57 PRO CA C 66.27 0.503 1 - 352 57 PRO CB C 30.61 0.503 1 - 353 57 PRO CD C 48.80 0.503 1 - 354 58 SER H H 7.84 0.013 1 - 355 58 SER C C 175.24 0.503 1 - 356 58 SER CA C 62.48 0.503 1 - 357 58 SER N N 114.37 0.633 1 - 358 59 LEU H H 8.28 0.013 1 - 359 59 LEU HA H 3.96 0.013 1 - 360 59 LEU C C 180.78 0.503 1 - 361 59 LEU CA C 57.56 0.503 1 - 362 59 LEU CB C 42.65 0.503 1 - 363 59 LEU N N 125.71 0.633 1 - 364 60 LYS H H 8.45 0.013 1 - 365 60 LYS HA H 3.82 0.013 1 - 366 60 LYS C C 177.62 0.503 1 - 367 60 LYS CA C 59.77 0.503 1 - 369 60 LYS N N 120.63 0.633 1 - 370 61 ALA H H 7.66 0.013 1 - 371 61 ALA HA H 4.33 0.013 1 - 372 61 ALA HB H 1.42 0.013 1 - 373 61 ALA C C 175.89 0.503 1 - 374 61 ALA CA C 51.77 0.503 1 - 375 61 ALA CB C 18.67 0.503 1 - 376 61 ALA N N 118.29 0.633 1 - 377 62 LYS H H 7.73 0.013 1 - 378 62 LYS HA H 3.85 0.013 1 - 379 62 LYS C C 175.69 0.503 1 - 380 62 LYS CA C 58.08 0.503 1 - 381 62 LYS CE C 42.02 0.503 1 - 382 62 LYS N N 111.49 0.633 1 - 383 63 LYS H H 8.39 0.013 1 - 384 63 LYS HA H 4.14 0.013 1 - 385 63 LYS HB2 H 1.81 0.013 2 - 386 63 LYS HB3 H 1.62 0.013 2 - 387 63 LYS C C 176.29 0.503 1 - 388 63 LYS CA C 57.35 0.503 1 - 389 63 LYS CB C 32.90 0.503 1 - 390 63 LYS CD C 25.30 0.503 4 - 391 63 LYS CE C 41.85 0.503 1 - 392 63 LYS CG C 28.52 0.503 4 - 393 63 LYS N N 117.86 0.633 1 - 394 64 ILE H H 7.03 0.013 1 - 395 64 ILE HA H 4.19 0.013 1 - 396 64 ILE HB H 1.83 0.013 1 - 397 64 ILE C C 173.75 0.503 1 - 398 64 ILE CA C 59.07 0.503 1 - 399 64 ILE CB C 41.16 0.503 1 - 400 64 ILE N N 107.01 0.633 1 - 401 65 ASP H H 9.65 0.013 1 - 402 65 ASP HA H 4.65 0.013 1 - 403 65 ASP HB2 H 2.66 0.013 2 - 404 65 ASP HB3 H 2.36 0.013 2 - 405 65 ASP C C 172.02 0.503 1 - 406 65 ASP CA C 55.77 0.503 1 - 407 65 ASP CB C 44.60 0.503 1 - 408 65 ASP N N 118.64 0.633 1 - 409 66 ALA H H 7.64 0.013 1 - 410 66 ALA HA H 5.10 0.013 1 - 411 66 ALA HB H 1.08 0.013 1 - 412 66 ALA C C 175.65 0.503 1 - 413 66 ALA CA C 50.20 0.503 1 - 414 66 ALA CB C 22.51 0.503 1 - 415 66 ALA N N 117.01 0.633 1 - 416 67 ILE H H 9.36 0.013 1 - 417 67 ILE HA H 4.47 0.013 1 - 418 67 ILE HB H 1.18 0.013 1 - 423 68 MET H H 8.43 0.013 1 - 428 78 GLN HA H 4.72 0.013 1 - 429 78 GLN HB2 H 2.24 0.013 2 - 430 78 GLN C C 176.31 0.503 1 - 431 78 GLN CA C 57.84 0.503 1 - 432 78 GLN CB C 29.49 0.503 1 - 433 78 GLN CG C 35.66 0.503 1 - 434 79 GLN H H 7.29 0.013 1 - 435 79 GLN HA H 4.13 0.013 1 - 436 79 GLN HB2 H 2.13 0.013 2 - 437 79 GLN C C 177.08 0.503 1 - 438 79 GLN CA C 57.22 0.503 1 - 439 79 GLN CB C 28.51 0.503 1 - 440 79 GLN CG C 33.60 0.503 1 - 441 79 GLN N N 114.90 0.633 1 - 442 80 GLU H H 7.61 0.013 1 - 443 80 GLU HA H 4.46 0.013 1 - 444 80 GLU HB2 H 1.95 0.013 2 - 445 80 GLU C C 176.09 0.503 1 - 446 80 GLU CA C 57.05 0.503 1 - 447 80 GLU CB C 33.73 0.503 1 - 448 80 GLU CG C 35.92 0.503 1 - 449 80 GLU N N 115.20 0.633 1 - 450 81 ILE H H 8.24 0.013 1 - 451 81 ILE HA H 4.48 0.013 1 - 452 81 ILE HB H 1.94 0.013 1 - 453 81 ILE C C 172.29 0.503 1 - 454 81 ILE CA C 59.47 0.503 1 - 455 81 ILE CB C 41.43 0.503 1 - 456 81 ILE N N 114.60 0.633 1 - 457 82 ALA H H 8.67 0.013 1 - 458 82 ALA HA H 4.72 0.013 1 - 459 82 ALA HB H 1.09 0.013 1 - 460 82 ALA C C 174.68 0.503 1 - 461 82 ALA CA C 49.17 0.503 1 - 462 82 ALA CB C 22.92 0.503 1 - 463 82 ALA N N 120.29 0.633 1 - 464 83 PHE H H 8.24 0.013 1 - 465 83 PHE HA H 5.70 0.013 1 - 466 83 PHE HB2 H 3.19 0.013 2 - 467 83 PHE HB3 H 2.49 0.013 2 - 468 83 PHE C C 178.52 0.503 1 - 469 83 PHE CA C 55.91 0.503 1 - 470 83 PHE CB C 44.85 0.503 1 - 471 83 PHE N N 115.08 0.633 1 - 472 84 THR H H 7.84 0.013 1 - 473 84 THR C C 174.32 0.503 1 - 474 84 THR CA C 62.05 0.503 1 - 475 84 THR CB C 73.08 0.503 1 - 476 84 THR CG2 C 22.52 0.503 1 - 477 84 THR N N 107.74 0.633 1 - 478 85 ASP H H 8.76 0.013 1 - 479 85 ASP HA H 4.24 0.013 1 - 480 85 ASP HB2 H 2.70 0.013 2 - 481 85 ASP HB3 H 2.22 0.013 2 - 482 85 ASP C C 173.99 0.503 1 - 483 85 ASP CA C 55.24 0.503 1 - 484 85 ASP CB C 41.26 0.503 1 - 485 85 ASP N N 118.08 0.633 1 - 486 86 LYS H H 7.65 0.013 1 - 487 86 LYS HA H 3.91 0.013 1 - 488 86 LYS HB2 H 1.55 0.013 2 - 489 86 LYS HB3 H 1.38 0.013 2 - 490 86 LYS C C 175.94 0.503 1 - 491 86 LYS CA C 55.85 0.503 1 - 492 86 LYS CB C 32.60 0.503 1 - 493 86 LYS CD C 24.66 0.503 4 - 494 86 LYS CE C 41.78 0.503 1 - 495 86 LYS CG C 29.13 0.503 4 - 496 86 LYS N N 117.76 0.633 1 - 497 87 LEU H H 8.76 0.013 1 - 498 87 LEU HA H 4.42 0.013 1 - 499 87 LEU HB2 H 1.19 0.013 2 - 500 87 LEU C C 177.64 0.503 1 - 501 87 LEU CA C 54.61 0.503 1 - 502 87 LEU CB C 42.56 0.503 1 - 503 87 LEU N N 123.05 0.633 1 - 504 88 TYR H H 6.82 0.013 1 - 505 88 TYR HA H 4.52 0.013 1 - 506 88 TYR HB2 H 3.73 0.013 2 - 507 88 TYR HB3 H 3.28 0.013 2 - 508 88 TYR C C 172.36 0.503 1 - 509 88 TYR CA C 56.13 0.503 1 - 510 88 TYR CB C 38.08 0.503 1 - 511 88 TYR N N 110.07 0.633 1 - 512 89 ALA H H 8.14 0.013 1 - 513 89 ALA HA H 4.26 0.013 1 - 514 89 ALA C C 175.30 0.503 1 - 515 89 ALA CA C 52.11 0.503 1 - 516 89 ALA CB C 20.84 0.503 1 - 517 89 ALA N N 122.75 0.633 1 - 518 90 ALA H H 8.62 0.013 1 - 519 90 ALA HA H 4.65 0.013 1 - 520 90 ALA HB H 1.09 0.013 1 - 522 90 ALA CA C 51.07 0.503 1 - 523 90 ALA CB C 18.90 0.503 1 - 524 90 ALA N N 126.57 0.633 1 - 525 91 ASP H H 8.40 0.013 1 - 526 91 ASP C C 175.12 0.503 1 - 527 91 ASP CA C 54.01 0.503 1 - 528 91 ASP CB C 42.47 0.503 1 - 529 91 ASP N N 122.30 0.633 1 - 530 92 SER H H 6.86 0.013 1 - 531 92 SER CA C 58.00 0.503 1 - 532 92 SER CB C 66.54 0.503 1 - 533 92 SER N N 110.04 0.633 1 - 534 93 ARG H H 9.19 0.013 1 - 535 93 ARG HA H 4.23 0.013 1 - 536 93 ARG C C 173.43 0.503 1 - 537 93 ARG CA C 57.58 0.503 1 - 538 93 ARG CB C 34.92 0.503 1 - 539 93 ARG N N 123.83 0.633 1 - 540 94 LEU H H 9.30 0.013 1 - 541 94 LEU HA H 5.33 0.013 1 - 542 94 LEU HB2 H 2.09 0.013 2 - 543 94 LEU HB3 H 1.03 0.013 2 - 544 94 LEU C C 177.34 0.503 1 - 545 94 LEU CA C 54.17 0.503 1 - 546 94 LEU CB C 43.46 0.503 1 - 547 94 LEU N N 123.64 0.633 1 - 548 95 VAL H H 9.47 0.013 1 - 549 95 VAL HA H 4.90 0.013 1 - 550 95 VAL HB H 1.93 0.013 1 - 551 95 VAL C C 175.41 0.503 1 - 552 95 VAL CA C 61.83 0.503 1 - 553 95 VAL CB C 33.62 0.503 1 - 554 95 VAL CG1 C 22.39 0.503 1 - 555 95 VAL CG2 C 21.75 0.503 1 - 556 95 VAL N N 124.12 0.633 1 - 557 96 VAL H H 9.17 0.013 1 - 558 96 VAL HA H 5.07 0.013 1 - 559 96 VAL C C 174.29 0.503 1 - 560 96 VAL CA C 58.29 0.503 1 - 561 96 VAL CB C 37.36 0.503 1 - 562 96 VAL N N 116.33 0.633 1 - 563 97 ALA H H 9.02 0.013 1 - 564 97 ALA HA H 3.94 0.013 1 - 565 97 ALA HB H 1.39 0.013 1 - 566 97 ALA C C 178.95 0.503 1 - 567 97 ALA CA C 52.78 0.503 1 - 568 97 ALA CB C 18.71 0.503 1 - 569 97 ALA N N 123.07 0.633 1 - 570 98 LYS H H 7.84 0.013 1 - 571 98 LYS HA H 3.48 0.013 1 - 572 98 LYS HB2 H 1.47 0.013 2 - 573 98 LYS C C 176.51 0.503 1 - 574 98 LYS CA C 59.72 0.503 1 - 575 98 LYS CB C 32.00 0.503 1 - 576 98 LYS CD C 29.44 0.503 4 - 577 98 LYS CE C 41.84 0.503 1 - 578 98 LYS CG C 25.87 0.503 4 - 579 98 LYS N N 119.21 0.633 1 - 580 99 ASN H H 7.92 0.013 1 - 581 99 ASN HA H 4.68 0.013 1 - 582 99 ASN HB2 H 2.83 0.013 2 - 583 99 ASN HB3 H 2.69 0.013 2 - 584 99 ASN C C 175.20 0.503 1 - 585 99 ASN CA C 52.19 0.503 1 - 586 99 ASN CB C 37.26 0.503 1 - 587 99 ASN N N 114.05 0.633 1 - 588 100 SER H H 7.67 0.013 1 - 589 100 SER C C 175.68 0.503 1 - 590 100 SER CA C 58.22 0.503 1 - 591 100 SER CB C 64.48 0.503 1 - 592 100 SER N N 114.24 0.633 1 - 593 101 ASP H H 8.52 0.013 1 - 594 101 ASP HA H 4.79 0.013 1 - 595 101 ASP HB2 H 2.67 0.013 2 - 596 101 ASP C C 176.36 0.503 1 - 598 101 ASP CB C 40.67 0.503 1 - 599 101 ASP N N 127.91 0.633 1 - 600 102 ILE H H 7.79 0.013 1 - 601 102 ILE HA H 3.44 0.013 1 - 602 102 ILE HB H 1.51 0.013 1 - 603 102 ILE C C 173.57 0.503 1 - 604 102 ILE CA C 63.90 0.503 1 - 605 102 ILE CB C 38.15 0.503 1 - 607 103 GLN H H 8.14 0.013 1 - 608 103 GLN C C 174.41 0.503 1 - 609 103 GLN CB C 31.58 0.503 1 - 610 103 GLN N N 124.29 0.633 1 - 611 104 PRO HA H 4.39 0.013 1 - 612 104 PRO HB2 H 2.49 0.013 2 - 613 104 PRO HB3 H 1.76 0.013 2 - 614 104 PRO C C 175.07 0.503 1 - 615 104 PRO CA C 62.11 0.503 1 - 616 104 PRO CB C 27.45 0.503 1 - 617 104 PRO CD C 49.04 0.503 1 - 618 105 THR H H 8.51 0.013 1 - 619 105 THR C C 173.77 0.503 1 - 620 105 THR CA C 57.82 0.503 1 - 621 105 THR CB C 71.29 0.503 1 - 622 105 THR CG2 C 21.50 0.503 1 - 623 105 THR N N 114.07 0.633 1 - 624 106 VAL H H 8.75 0.013 1 - 625 106 VAL HA H 3.34 0.013 1 - 626 106 VAL HB H 2.00 0.013 1 - 627 106 VAL C C 177.01 0.503 1 - 628 106 VAL CA C 65.98 0.503 1 - 629 106 VAL CB C 31.13 0.503 1 - 630 106 VAL CG1 C 22.24 0.503 1 - 631 106 VAL CG2 C 21.83 0.503 1 - 632 106 VAL N N 121.45 0.633 1 - 633 107 GLU H H 8.42 0.013 1 - 634 107 GLU HA H 3.83 0.013 1 - 635 107 GLU HB2 H 1.84 0.013 2 - 636 107 GLU C C 178.12 0.503 1 - 637 107 GLU CA C 59.55 0.503 1 - 638 107 GLU CB C 28.75 0.503 1 - 639 107 GLU N N 116.55 0.633 1 - 640 108 SER H H 7.36 0.013 1 - 641 108 SER C C 176.15 0.503 1 - 642 108 SER CA C 59.68 0.503 1 - 643 108 SER CB C 63.83 0.503 1 - 644 108 SER N N 112.85 0.633 1 - 645 109 LEU H H 7.64 0.013 1 - 646 109 LEU HA H 3.78 0.013 1 - 647 109 LEU HB2 H 1.17 0.013 2 - 648 109 LEU HB3 H 0.85 0.013 2 - 649 109 LEU C C 176.37 0.503 1 - 650 109 LEU CA C 54.72 0.503 1 - 652 109 LEU N N 115.76 0.633 1 - 653 110 LYS H H 7.43 0.013 1 - 654 110 LYS HA H 3.53 0.013 1 - 655 110 LYS HB2 H 1.83 0.013 2 - 656 110 LYS HB3 H 1.65 0.013 2 - 657 110 LYS C C 177.93 0.503 1 - 658 110 LYS CA C 59.03 0.503 1 - 659 110 LYS CB C 31.56 0.503 1 - 660 110 LYS CD C 29.17 0.503 4 - 661 110 LYS CE C 41.83 0.503 1 - 662 110 LYS CG C 24.35 0.503 4 - 663 110 LYS N N 120.62 0.633 1 - 664 111 GLY H H 8.44 0.013 1 - 665 111 GLY C C 173.94 0.503 1 - 666 111 GLY CA C 45.36 0.503 1 - 667 111 GLY N N 113.52 0.633 1 - 668 112 LYS H H 8.49 0.013 1 - 669 112 LYS HA H 4.51 0.013 1 - 670 112 LYS HB2 H 2.01 0.013 2 - 671 112 LYS HB3 H 1.55 0.013 2 - 672 112 LYS C C 174.50 0.503 1 - 673 112 LYS CA C 53.79 0.503 1 - 674 112 LYS CB C 32.69 0.503 1 - 675 112 LYS CD C 27.94 0.503 4 - 676 112 LYS CE C 42.59 0.503 1 - 677 112 LYS CG C 25.57 0.503 4 - 678 112 LYS N N 120.05 0.633 1 - 679 113 ARG H H 9.43 0.013 1 - 680 113 ARG HA H 5.12 0.013 1 - 681 113 ARG HB2 H 1.71 0.013 2 - 682 113 ARG C C 175.69 0.503 1 - 683 113 ARG CA C 54.88 0.503 1 - 685 113 ARG CD C 43.40 0.503 1 - 686 113 ARG N N 118.89 0.633 1 - 687 114 VAL H H 9.18 0.013 1 - 688 114 VAL HA H 4.65 0.013 1 - 689 114 VAL HB H 1.99 0.013 1 - 690 114 VAL C C 174.98 0.503 1 - 691 114 VAL CA C 60.20 0.503 1 - 692 114 VAL CB C 34.20 0.503 1 - 693 114 VAL CG1 C 21.50 0.503 1 - 694 114 VAL N N 125.68 0.633 1 - 695 115 GLY H H 9.35 0.013 1 - 696 115 GLY HA2 H 5.72 0.013 2 - 697 115 GLY HA3 H 3.33 0.013 2 - 698 115 GLY C C 172.01 0.503 1 - 699 115 GLY CA C 45.09 0.503 1 - 700 115 GLY N N 113.68 0.633 1 - 701 116 VAL H H 9.13 0.013 1 - 702 116 VAL C C 173.83 0.503 1 - 703 116 VAL CA C 58.37 0.503 1 - 704 116 VAL CB C 36.95 0.503 1 - 705 116 VAL N N 115.83 0.633 1 - 706 117 LEU H H 8.95 0.013 1 - 707 117 LEU C C 176.59 0.503 1 - 708 117 LEU CA C 53.62 0.503 1 - 710 117 LEU N N 123.96 0.633 1 - 711 118 GLN H H 9.30 0.013 1 - 712 118 GLN HA H 4.10 0.013 1 - 713 118 GLN HB2 H 1.88 0.013 2 - 714 118 GLN C C 176.55 0.503 1 - 715 118 GLN CA C 56.93 0.503 1 - 716 118 GLN CB C 28.48 0.503 1 - 717 118 GLN CG C 33.20 0.503 1 - 718 118 GLN N N 127.58 0.633 1 - 719 119 GLY H H 9.38 0.013 1 - 720 119 GLY HA2 H 4.07 0.013 2 - 721 119 GLY HA3 H 3.73 0.013 2 - 722 119 GLY C C 174.87 0.503 1 - 723 119 GLY CA C 45.31 0.503 1 - 724 119 GLY N N 113.21 0.633 1 - 725 120 THR H H 7.20 0.013 1 - 726 120 THR C C 176.59 0.503 1 - 727 120 THR CA C 60.30 0.503 1 - 728 120 THR CB C 73.76 0.503 1 - 729 120 THR CG2 C 22.24 0.503 1 - 730 120 THR N N 107.80 0.633 1 - 731 121 THR H H 8.90 0.013 1 - 732 121 THR C C 177.83 0.503 1 - 733 121 THR CA C 64.24 0.503 1 - 734 121 THR CB C 67.95 0.503 1 - 735 121 THR CG2 C 23.15 0.503 1 - 736 121 THR N N 113.37 0.633 1 - 737 122 GLN H H 7.52 0.013 1 - 738 122 GLN HA H 3.81 0.013 1 - 739 122 GLN HB2 H 2.46 0.013 2 - 741 122 GLN CA C 61.93 0.503 1 - 742 122 GLN CB C 25.92 0.503 1 - 743 122 GLN N N 120.31 0.633 1 - 744 123 GLU H H 7.71 0.013 1 - 745 123 GLU HA H 3.81 0.013 1 - 746 123 GLU HB2 H 2.49 0.013 2 - 747 123 GLU HB3 H 2.01 0.013 2 - 748 123 GLU C C 177.37 0.503 1 - 749 123 GLU CA C 59.91 0.503 1 - 750 123 GLU CB C 29.35 0.503 1 - 751 123 GLU CG C 36.58 0.503 1 - 752 123 GLU N N 121.52 0.633 1 - 753 124 THR H H 8.15 0.013 1 - 754 124 THR CA C 59.14 0.503 1 - 756 124 THR N N 117.37 0.633 1 - 757 125 PHE H H 8.88 0.013 1 - 758 125 PHE HA H 3.53 0.013 1 - 759 125 PHE HB2 H 2.93 0.013 2 - 760 125 PHE C C 177.85 0.503 1 - 761 125 PHE CA C 61.93 0.503 1 - 762 125 PHE CB C 39.23 0.503 1 - 763 125 PHE N N 121.45 0.633 1 - 764 126 GLY H H 8.89 0.013 1 - 765 126 GLY C C 175.79 0.503 1 - 766 126 GLY CA C 46.85 0.503 1 - 767 126 GLY N N 106.73 0.633 1 - 768 127 ASN H H 8.93 0.013 1 - 769 127 ASN HA H 4.68 0.013 1 - 770 127 ASN HB2 H 2.84 0.013 2 - 771 127 ASN HB3 H 2.62 0.013 2 - 772 127 ASN C C 176.06 0.503 1 - 773 127 ASN CA C 55.50 0.503 1 - 774 127 ASN CB C 37.83 0.503 1 - 775 127 ASN N N 122.88 0.633 1 - 776 128 GLU H H 7.92 0.013 1 - 777 128 GLU HA H 3.94 0.013 1 - 778 128 GLU HB2 H 1.56 0.013 2 - 779 128 GLU HB3 H 1.23 0.013 2 - 780 128 GLU C C 177.62 0.503 1 - 781 128 GLU CA C 58.16 0.503 1 - 782 128 GLU CB C 30.01 0.503 1 - 783 128 GLU CG C 35.39 0.503 1 - 784 128 GLU N N 118.15 0.633 1 - 785 129 HIS H H 7.91 0.013 1 - 786 129 HIS HA H 4.28 0.013 1 - 787 129 HIS C C 175.35 0.503 1 - 790 129 HIS N N 111.71 0.633 1 - 791 130 TRP H H 7.67 0.013 1 - 792 130 TRP HA H 5.17 0.013 1 - 793 130 TRP HB2 H 3.56 0.013 2 - 794 130 TRP HB3 H 2.83 0.013 2 - 795 130 TRP C C 176.44 0.503 1 - 796 130 TRP CA C 55.62 0.503 1 - 797 130 TRP CB C 30.58 0.503 1 - 799 131 ALA H H 8.68 0.013 1 - 800 131 ALA C C 177.40 0.503 1 - 801 131 ALA N N 125.13 0.633 1 - 802 132 PRO HA H 4.53 0.013 1 - 803 132 PRO HB2 H 2.39 0.013 2 - 804 132 PRO HB3 H 1.62 0.013 2 - 805 132 PRO C C 176.92 0.503 1 - 806 132 PRO CA C 64.84 0.503 1 - 808 132 PRO CD C 51.05 0.503 1 - 809 132 PRO CG C 27.80 0.503 1 - 810 133 LYS H H 7.63 0.013 1 - 811 133 LYS HA H 4.47 0.013 1 - 812 133 LYS HB2 H 2.19 0.013 2 - 813 133 LYS HB3 H 1.83 0.013 2 - 814 133 LYS C C 176.18 0.503 1 - 815 133 LYS CA C 53.52 0.503 1 - 816 133 LYS CB C 32.09 0.503 1 - 817 133 LYS CD C 28.31 0.503 4 - 818 133 LYS CE C 42.24 0.503 1 - 819 133 LYS CG C 24.59 0.503 4 - 820 133 LYS N N 115.20 0.633 1 - 821 134 GLY H H 7.85 0.013 1 - 822 134 GLY HA2 H 4.09 0.013 2 - 823 134 GLY HA3 H 3.72 0.013 2 - 824 134 GLY C C 174.03 0.503 1 - 825 134 GLY CA C 45.91 0.503 1 - 826 134 GLY N N 105.65 0.633 1 - 827 135 ILE H H 6.86 0.013 1 - 828 135 ILE HA H 3.95 0.013 1 - 829 135 ILE HB H 1.33 0.013 1 - 830 135 ILE C C 174.12 0.503 1 - 831 135 ILE CA C 60.55 0.503 1 - 832 135 ILE CB C 38.75 0.503 1 - 833 135 ILE N N 123.85 0.633 1 - 834 136 GLU H H 8.21 0.013 1 - 835 136 GLU HA H 4.25 0.013 1 - 836 136 GLU HB2 H 1.94 0.013 2 - 837 136 GLU HB3 H 1.88 0.013 2 - 838 136 GLU C C 173.70 0.503 1 - 839 136 GLU CA C 56.28 0.503 1 - 840 136 GLU CB C 30.15 0.503 1 - 841 136 GLU CG C 35.74 0.503 1 - 842 136 GLU N N 128.07 0.633 1 - 843 137 ILE H H 8.61 0.013 1 - 844 137 ILE HA H 4.84 0.013 1 - 845 137 ILE HB H 2.25 0.013 1 - 846 137 ILE C C 175.80 0.503 1 - 847 137 ILE CA C 57.12 0.503 1 - 848 137 ILE CB C 35.08 0.503 1 - 849 137 ILE N N 129.04 0.633 1 - 850 138 VAL H H 9.36 0.013 1 - 851 138 VAL HA H 4.09 0.013 1 - 852 138 VAL HB H 1.97 0.013 1 - 853 138 VAL C C 174.13 0.503 1 - 854 138 VAL CA C 61.26 0.503 1 - 855 138 VAL CB C 32.95 0.503 1 - 856 138 VAL CG1 C 20.39 0.503 1 - 857 138 VAL N N 132.52 0.633 1 - 858 139 SER H H 8.45 0.013 1 - 859 139 SER C C 174.73 0.503 1 - 860 139 SER CA C 57.75 0.503 1 - 861 139 SER CB C 63.76 0.503 1 - 862 139 SER N N 122.47 0.633 1 - 863 140 TYR H H 8.94 0.013 1 - 864 140 TYR C C 175.63 0.503 1 - 865 140 TYR CA C 57.29 0.503 1 - 867 140 TYR N N 122.88 0.633 1 - 868 141 GLN H H 8.95 0.013 1 - 869 141 GLN C C 175.69 0.503 1 - 870 141 GLN CA C 56.58 0.503 1 - 871 141 GLN CB C 29.03 0.503 1 - 872 141 GLN CG C 34.06 0.503 1 - 874 142 GLY H H 7.51 0.013 1 - 875 142 GLY C C 173.23 0.503 1 - 876 142 GLY CA C 44.49 0.503 1 - 877 142 GLY N N 106.35 0.633 1 - 878 143 GLN C C 176.90 0.503 1 - 879 143 GLN CA C 58.17 0.503 1 - 880 143 GLN CB C 28.71 0.503 1 - 881 143 GLN CG C 33.60 0.503 1 - 882 144 ASP H H 8.72 0.013 1 - 883 144 ASP C C 178.64 0.503 1 - 884 144 ASP CA C 56.79 0.503 1 - 885 144 ASP CB C 39.14 0.503 1 - 886 144 ASP N N 117.51 0.633 1 - 887 145 ASN H H 7.49 0.013 1 - 888 145 ASN C C 176.40 0.503 1 - 889 145 ASN CA C 55.25 0.503 1 - 890 145 ASN CB C 38.92 0.503 1 - 891 145 ASN N N 117.03 0.633 1 - 892 146 ILE H H 6.78 0.013 1 - 893 146 ILE C C 177.03 0.503 1 - 894 146 ILE CA C 64.85 0.503 1 - 895 146 ILE CB C 36.59 0.503 1 - 896 146 ILE CG1 C 27.86 0.503 1 - 897 146 ILE N N 119.44 0.633 1 - 898 147 TYR H H 6.88 0.013 1 - 899 147 TYR C C 178.54 0.503 1 - 900 147 TYR CA C 59.88 0.503 1 - 901 147 TYR CB C 36.30 0.503 1 - 902 147 TYR N N 117.06 0.633 1 - 903 148 SER H H 8.16 0.013 1 - 904 148 SER C C 176.68 0.503 1 - 905 148 SER CA C 61.92 0.503 1 - 906 148 SER CB C 62.28 0.503 1 - 907 148 SER N N 116.54 0.633 1 - 908 149 ASP H H 7.51 0.013 1 - 909 149 ASP HA H 4.57 0.013 1 - 910 149 ASP HB2 H 2.76 0.013 2 - 911 149 ASP HB3 H 2.35 0.013 2 - 912 149 ASP C C 178.70 0.503 1 - 913 149 ASP CA C 56.68 0.503 1 - 914 149 ASP CB C 38.66 0.503 1 - 915 149 ASP N N 121.81 0.633 1 - 916 150 LEU H H 8.36 0.013 1 - 917 150 LEU HA H 4.08 0.013 1 - 918 150 LEU HB2 H 1.77 0.013 2 - 919 150 LEU HB3 H 1.04 0.013 2 - 920 150 LEU C C 179.96 0.503 1 - 921 150 LEU CA C 58.40 0.503 1 - 922 150 LEU CB C 42.48 0.503 1 - 923 150 LEU N N 123.64 0.633 1 - 924 151 THR H H 8.36 0.013 1 - 925 151 THR C C 176.44 0.503 1 - 926 151 THR CA C 64.09 0.503 1 - 928 151 THR CG2 C 21.39 0.503 1 - 929 151 THR N N 111.35 0.633 1 - 930 152 ALA H H 7.42 0.013 1 - 931 152 ALA HA H 4.50 0.013 1 - 932 152 ALA HB H 1.51 0.013 1 - 933 152 ALA C C 177.87 0.503 1 - 934 152 ALA CA C 51.78 0.503 1 - 935 152 ALA CB C 19.48 0.503 1 - 936 152 ALA N N 121.42 0.633 1 - 937 153 GLY H H 7.91 0.013 1 - 938 153 GLY C C 174.89 0.503 1 - 939 153 GLY CA C 45.42 0.503 1 - 940 153 GLY N N 107.33 0.633 1 - 941 154 ARG H H 8.42 0.013 1 - 942 154 ARG HA H 4.14 0.013 1 - 943 154 ARG HB2 H 1.88 0.013 2 - 944 154 ARG HB3 H 1.45 0.013 2 - 945 154 ARG C C 176.35 0.503 1 - 946 154 ARG CA C 57.42 0.503 1 - 947 154 ARG CB C 31.08 0.503 1 - 948 154 ARG CD C 42.77 0.503 1 - 949 154 ARG N N 118.53 0.633 1 - 950 155 ILE H H 7.10 0.013 1 - 951 155 ILE HA H 4.35 0.013 1 - 952 155 ILE HB H 1.88 0.013 1 - 953 155 ILE C C 173.44 0.503 1 - 954 155 ILE CA C 60.01 0.503 1 - 955 155 ILE CB C 40.72 0.503 1 - 956 155 ILE N N 108.39 0.633 1 - 957 156 ASP H H 8.71 0.013 1 - 958 156 ASP HA H 4.62 0.013 1 - 959 156 ASP HB2 H 2.59 0.013 2 - 960 156 ASP HB3 H 2.40 0.013 2 - 961 156 ASP C C 174.43 0.503 1 - 962 156 ASP CA C 55.98 0.503 1 - 963 156 ASP CB C 44.10 0.503 1 - 964 156 ASP N N 118.67 0.633 1 - 965 157 ALA H H 7.69 0.013 1 - 966 157 ALA HA H 5.15 0.013 1 - 967 157 ALA HB H 1.14 0.013 1 - 968 157 ALA C C 174.67 0.503 1 - 969 157 ALA CA C 50.26 0.503 1 - 970 157 ALA CB C 23.64 0.503 1 - 971 157 ALA N N 116.06 0.633 1 - 972 158 ALA H H 8.88 0.013 1 - 973 158 ALA HA H 4.99 0.013 1 - 974 158 ALA HB H 0.99 0.013 1 - 975 158 ALA C C 175.25 0.503 1 - 976 158 ALA CA C 49.72 0.503 1 - 977 158 ALA CB C 21.72 0.503 1 - 978 158 ALA N N 122.93 0.633 1 - 979 159 PHE H H 8.94 0.013 1 - 980 159 PHE HA H 5.46 0.013 1 - 981 159 PHE HB2 H 3.19 0.013 2 - 982 159 PHE HB3 H 2.70 0.013 2 - 983 159 PHE C C 172.72 0.503 1 - 984 159 PHE CA C 54.61 0.503 1 - 985 159 PHE CB C 39.82 0.503 1 - 986 159 PHE N N 124.60 0.633 1 - 987 160 GLN H H 7.89 0.013 1 - 988 160 GLN C C 173.07 0.503 1 - 989 160 GLN CA C 53.70 0.503 1 - 990 160 GLN CB C 35.09 0.503 1 - 991 160 GLN N N 124.31 0.633 1 - 992 161 ASP H H 8.26 0.013 1 - 993 161 ASP HA H 4.14 0.013 1 - 994 161 ASP HB2 H 2.47 0.013 2 - 995 161 ASP C C 175.58 0.503 1 - 996 161 ASP CA C 55.63 0.503 1 - 997 161 ASP CB C 42.52 0.503 1 - 998 161 ASP N N 121.85 0.633 1 - 999 162 GLU H H 8.58 0.013 1 - 1000 162 GLU C C 177.36 0.503 1 - 1001 162 GLU CA C 60.49 0.503 1 - 1002 162 GLU CB C 30.55 0.503 1 - 1003 162 GLU CG C 35.32 0.503 1 - 1004 162 GLU N N 128.00 0.633 1 - 1005 163 VAL H H 8.70 0.013 1 - 1006 163 VAL C C 177.98 0.503 1 - 1007 163 VAL CA C 67.18 0.503 1 - 1008 163 VAL CB C 30.64 0.503 1 - 1009 163 VAL CG1 C 23.99 0.503 1 - 1010 163 VAL CG2 C 21.71 0.503 1 - 1011 163 VAL N N 119.61 0.633 1 - 1012 164 ALA H H 8.61 0.013 1 - 1013 164 ALA HA H 4.15 0.013 1 - 1014 164 ALA HB H 1.50 0.013 1 - 1015 164 ALA C C 182.18 0.503 1 - 1016 164 ALA CA C 55.24 0.503 1 - 1017 164 ALA CB C 18.45 0.503 1 - 1018 164 ALA N N 122.83 0.633 1 - 1019 165 ALA H H 8.32 0.013 1 - 1020 165 ALA HA H 4.13 0.013 1 - 1021 165 ALA HB H 1.47 0.013 1 - 1022 165 ALA C C 179.53 0.503 1 - 1023 165 ALA CA C 54.27 0.503 1 - 1024 165 ALA CB C 19.29 0.503 1 - 1025 165 ALA N N 120.73 0.633 1 - 1026 166 SER H H 8.04 0.013 1 - 1027 166 SER C C 175.41 0.503 1 - 1028 166 SER CA C 61.35 0.503 1 - 1030 166 SER N N 112.90 0.633 1 - 1031 167 GLU H H 8.78 0.013 1 - 1032 167 GLU HA H 3.90 0.013 1 - 1033 167 GLU HB2 H 1.99 0.013 2 - 1034 167 GLU C C 178.43 0.503 1 - 1035 167 GLU CA C 57.67 0.503 1 - 1036 167 GLU CB C 30.38 0.503 1 - 1037 167 GLU CG C 36.00 0.503 1 - 1038 167 GLU N N 115.15 0.633 1 - 1039 168 GLY H H 8.14 0.013 1 - 1040 168 GLY HA2 H 4.13 0.013 2 - 1041 168 GLY HA3 H 3.71 0.013 2 - 1042 168 GLY C C 173.38 0.503 1 - 1043 168 GLY CA C 45.04 0.503 1 - 1044 168 GLY N N 103.01 0.633 1 - 1045 169 PHE H H 7.28 0.013 1 - 1046 169 PHE C C 174.93 0.503 1 - 1047 169 PHE CA C 61.01 0.503 1 - 1048 169 PHE CB C 41.15 0.503 1 - 1049 169 PHE N N 119.50 0.633 1 - 1050 170 LEU H H 8.44 0.013 1 - 1051 170 LEU HA H 3.53 0.013 1 - 1052 170 LEU HB2 H 1.50 0.013 2 - 1053 170 LEU C C 178.67 0.503 1 - 1054 170 LEU CA C 57.97 0.503 1 - 1055 170 LEU CB C 40.73 0.503 1 - 1056 170 LEU N N 117.49 0.633 1 - 1057 171 LYS H H 8.00 0.013 1 - 1058 171 LYS HA H 4.08 0.013 1 - 1059 171 LYS HB2 H 1.84 0.013 2 - 1060 171 LYS HB3 H 1.55 0.013 2 - 1061 171 LYS C C 176.63 0.503 1 - 1064 171 LYS CD C 29.48 0.503 4 - 1065 171 LYS CE C 41.60 0.503 1 - 1066 171 LYS CG C 25.69 0.503 4 - 1068 172 GLN H H 7.14 0.013 1 - 1069 172 GLN HA H 4.47 0.013 1 - 1070 172 GLN C C 175.77 0.503 1 - 1071 172 GLN CA C 52.48 0.503 1 - 1072 172 GLN CB C 27.24 0.503 1 - 1073 172 GLN N N 118.35 0.633 1 - 1074 173 PRO C C 178.96 0.503 1 - 1075 174 VAL H H 7.43 0.013 1 - 1076 174 VAL HA H 3.86 0.013 1 - 1077 174 VAL HB H 2.07 0.013 1 - 1078 174 VAL C C 175.61 0.503 1 - 1079 174 VAL CA C 62.88 0.503 1 - 1080 174 VAL CB C 31.16 0.503 1 - 1081 174 VAL CG1 C 20.21 0.503 1 - 1082 174 VAL N N 111.84 0.633 1 - 1083 175 GLY H H 7.18 0.013 1 - 1084 175 GLY HA2 H 3.02 0.013 2 - 1085 175 GLY HA3 H 2.88 0.013 2 - 1086 175 GLY C C 174.71 0.503 1 - 1087 175 GLY CA C 44.28 0.503 1 - 1088 175 GLY N N 109.22 0.633 1 - 1089 176 LYS H H 6.96 0.013 1 - 1090 176 LYS HA H 4.06 0.013 1 - 1091 176 LYS HB2 H 1.78 0.013 2 - 1092 176 LYS HB3 H 1.71 0.013 2 - 1093 176 LYS C C 176.85 0.503 1 - 1094 176 LYS CA C 58.46 0.503 1 - 1095 176 LYS CB C 31.94 0.503 1 - 1096 176 LYS CD C 28.90 0.503 4 - 1097 176 LYS CE C 41.82 0.503 1 - 1098 176 LYS CG C 23.49 0.503 4 - 1099 176 LYS N N 120.27 0.633 1 - 1100 177 ASP H H 7.98 0.013 1 - 1101 177 ASP HA H 4.78 0.013 1 - 1102 177 ASP HB2 H 2.69 0.013 2 - 1103 177 ASP HB3 H 2.30 0.013 2 - 1104 177 ASP C C 173.64 0.503 1 - 1105 177 ASP CA C 53.91 0.503 1 - 1106 177 ASP CB C 39.95 0.503 1 - 1107 177 ASP N N 116.84 0.633 1 - 1108 178 TYR H H 7.75 0.013 1 - 1109 178 TYR HA H 4.59 0.013 1 - 1110 178 TYR HB2 H 2.87 0.013 2 - 1111 178 TYR HB3 H 2.58 0.013 2 - 1112 178 TYR C C 172.04 0.503 1 - 1113 178 TYR CA C 57.96 0.503 1 - 1114 178 TYR CB C 42.33 0.503 1 - 1115 178 TYR N N 119.99 0.633 1 - 1116 179 LYS H H 9.47 0.013 1 - 1117 179 LYS C C 174.65 0.503 1 - 1118 179 LYS CA C 54.34 0.503 1 - 1120 179 LYS N N 116.48 0.633 1 - 1121 180 PHE H H 8.44 0.013 1 - 1122 180 PHE HA H 5.76 0.013 1 - 1123 180 PHE HB2 H 2.76 0.013 2 - 1124 180 PHE C C 177.53 0.503 1 - 1125 180 PHE CA C 56.85 0.503 1 - 1127 180 PHE N N 117.46 0.633 1 - 1128 181 GLY H H 9.08 0.013 1 - 1129 181 GLY HA2 H 4.46 0.013 2 - 1130 181 GLY HA3 H 2.87 0.013 2 - 1131 181 GLY C C 172.95 0.503 1 - 1132 181 GLY CA C 47.09 0.503 1 - 1134 182 GLY H H 7.71 0.013 1 - 1135 182 GLY C C 170.84 0.503 1 - 1136 182 GLY CA C 44.67 0.503 1 - 1137 182 GLY N N 110.57 0.633 1 - 1138 183 PRO HA H 4.44 0.013 1 - 1139 183 PRO HB2 H 2.21 0.013 2 - 1140 183 PRO HB3 H 2.14 0.013 2 - 1141 183 PRO C C 175.17 0.503 1 - 1142 183 PRO CA C 61.97 0.503 1 - 1143 183 PRO CB C 33.20 0.503 1 - 1144 183 PRO CD C 49.75 0.503 1 - 1145 183 PRO CG C 26.37 0.503 1 - 1146 184 SER H H 8.41 0.013 1 - 1147 184 SER C C 173.19 0.503 1 - 1148 184 SER CA C 58.11 0.503 1 - 1149 184 SER CB C 63.30 0.503 1 - 1150 184 SER N N 113.02 0.633 1 - 1151 185 VAL H H 9.03 0.013 1 - 1152 185 VAL HA H 3.92 0.013 1 - 1153 185 VAL HB H 1.53 0.013 1 - 1154 185 VAL C C 173.64 0.503 1 - 1155 185 VAL CA C 61.98 0.503 1 - 1156 185 VAL CB C 33.16 0.503 1 - 1157 185 VAL CG1 C 21.94 0.503 1 - 1158 185 VAL CG2 C 21.60 0.503 1 - 1159 185 VAL N N 122.84 0.633 1 - 1160 186 LYS H H 8.09 0.013 1 - 1161 186 LYS HA H 4.49 0.013 1 - 1162 186 LYS HB2 H 1.72 0.013 2 - 1163 186 LYS HB3 H 1.56 0.013 2 - 1164 186 LYS C C 176.44 0.503 1 - 1165 186 LYS CA C 54.84 0.503 1 - 1166 186 LYS CB C 34.48 0.503 1 - 1167 186 LYS CD C 29.13 0.503 4 - 1168 186 LYS CE C 42.07 0.503 1 - 1169 186 LYS CG C 25.01 0.503 4 - 1170 186 LYS N N 124.91 0.633 1 - 1171 187 ASP H H 8.78 0.013 1 - 1172 187 ASP HA H 4.35 0.013 1 - 1173 187 ASP HB2 H 2.46 0.013 2 - 1174 187 ASP HB3 H 1.92 0.013 2 - 1175 187 ASP C C 175.02 0.503 1 - 1176 187 ASP CA C 55.51 0.503 1 - 1177 187 ASP CB C 42.89 0.503 1 - 1178 187 ASP N N 119.92 0.633 1 - 1179 188 GLU H H 9.24 0.013 1 - 1180 188 GLU HA H 3.69 0.013 1 - 1181 188 GLU HB2 H 1.86 0.013 2 - 1182 188 GLU C C 177.06 0.503 1 - 1183 188 GLU CA C 59.57 0.503 1 - 1184 188 GLU CB C 29.01 0.503 1 - 1185 188 GLU CG C 36.21 0.503 1 - 1186 188 GLU N N 128.64 0.633 1 - 1187 189 LYS H H 7.90 0.013 1 - 1188 189 LYS HA H 4.07 0.013 1 - 1189 189 LYS HB2 H 1.78 0.013 2 - 1190 189 LYS C C 177.80 0.503 1 - 1191 189 LYS CA C 58.24 0.503 1 - 1192 189 LYS CB C 32.40 0.503 1 - 1193 189 LYS CD C 28.89 0.503 4 - 1194 189 LYS CE C 41.73 0.503 1 - 1195 189 LYS CG C 24.91 0.503 4 - 1196 189 LYS N N 117.57 0.633 1 - 1197 190 LEU H H 8.26 0.013 1 - 1198 190 LEU HA H 4.23 0.013 1 - 1199 190 LEU C C 177.35 0.503 1 - 1200 190 LEU CA C 55.93 0.503 1 - 1202 190 LEU N N 117.75 0.633 1 - 1203 191 PHE H H 8.01 0.013 1 - 1204 191 PHE HA H 5.05 0.013 1 - 1205 191 PHE HB2 H 3.63 0.013 2 - 1206 191 PHE HB3 H 3.41 0.013 2 - 1207 191 PHE C C 177.92 0.503 1 - 1208 191 PHE CA C 54.88 0.503 1 - 1209 191 PHE CB C 37.78 0.503 1 - 1210 191 PHE N N 116.31 0.633 1 - 1211 192 GLY H H 7.47 0.013 1 - 1212 192 GLY HA2 H 4.29 0.013 2 - 1213 192 GLY HA3 H 4.03 0.013 2 - 1214 192 GLY C C 173.97 0.503 1 - 1215 192 GLY CA C 44.26 0.503 1 - 1216 192 GLY N N 106.27 0.633 1 - 1217 193 VAL H H 8.02 0.013 1 - 1218 193 VAL HA H 4.33 0.013 1 - 1219 193 VAL HB H 2.18 0.013 1 - 1220 193 VAL C C 174.95 0.503 1 - 1221 193 VAL CA C 60.91 0.503 1 - 1222 193 VAL CB C 31.22 0.503 1 - 1223 193 VAL CG1 C 21.18 0.503 1 - 1224 193 VAL CG2 C 18.81 0.503 1 - 1225 193 VAL N N 111.90 0.633 1 - 1226 194 GLY H H 7.73 0.013 1 - 1227 194 GLY HA2 H 4.46 0.013 2 - 1228 194 GLY HA3 H 3.51 0.013 2 - 1229 194 GLY C C 171.99 0.503 1 - 1230 194 GLY CA C 43.44 0.503 1 - 1231 194 GLY N N 107.54 0.633 1 - 1232 195 THR H H 7.80 0.013 1 - 1233 195 THR C C 172.57 0.503 1 - 1234 195 THR CA C 59.15 0.503 1 - 1235 195 THR CB C 71.31 0.503 1 - 1236 195 THR CG2 C 21.00 0.503 1 - 1237 195 THR N N 108.83 0.633 1 - 1238 196 GLY H H 7.91 0.013 1 - 1239 196 GLY C C 171.61 0.503 1 - 1240 196 GLY CA C 44.10 0.503 1 - 1241 196 GLY N N 103.63 0.633 1 - 1242 197 MET H H 7.94 0.013 1 - 1243 197 MET HA H 4.94 0.013 1 - 1244 197 MET HB2 H 1.94 0.013 2 - 1245 197 MET C C 175.97 0.503 1 - 1246 197 MET CA C 55.46 0.503 1 - 1247 197 MET CB C 34.01 0.503 1 - 1248 197 MET CG C 32.00 0.503 1 - 1249 197 MET N N 120.85 0.633 1 - 1250 198 GLY H H 8.78 0.013 1 - 1251 198 GLY HA2 H 4.32 0.013 2 - 1252 198 GLY HA3 H 2.52 0.013 2 - 1253 198 GLY C C 171.75 0.503 1 - 1254 198 GLY CA C 44.69 0.503 1 - 1255 198 GLY N N 111.65 0.633 1 - 1256 199 LEU H H 8.75 0.013 1 - 1257 199 LEU HA H 4.57 0.013 1 - 1258 199 LEU HB2 H 1.75 0.013 2 - 1259 199 LEU HB3 H 1.06 0.013 2 - 1260 199 LEU C C 175.63 0.503 1 - 1261 199 LEU CA C 53.90 0.503 1 - 1262 199 LEU CB C 46.74 0.503 1 - 1263 199 LEU N N 124.15 0.633 1 - 1264 200 ARG H H 10.23 0.013 1 - 1265 200 ARG HA H 4.29 0.013 1 - 1266 200 ARG C C 180.08 0.503 1 - 1267 200 ARG CA C 57.30 0.503 1 - 1268 200 ARG CB C 30.61 0.503 1 - 1269 200 ARG CD C 42.60 0.503 1 - 1270 200 ARG N N 121.23 0.633 1 - 1271 201 LYS H H 9.19 0.013 1 - 1272 201 LYS HA H 3.63 0.013 1 - 1273 201 LYS HB2 H 1.68 0.013 2 - 1274 201 LYS C C 177.94 0.503 1 - 1275 201 LYS CA C 59.80 0.503 1 - 1276 201 LYS CB C 32.46 0.503 1 - 1277 201 LYS CD C 29.06 0.503 4 - 1278 201 LYS CE C 42.06 0.503 1 - 1279 201 LYS CG C 26.63 0.503 4 - 1280 201 LYS N N 122.79 0.633 1 - 1281 202 GLU H H 8.99 0.013 1 - 1282 202 GLU HA H 4.20 0.013 1 - 1283 202 GLU HB2 H 2.02 0.013 2 - 1284 202 GLU C C 177.47 0.503 1 - 1285 202 GLU CA C 57.36 0.503 1 - 1286 202 GLU CB C 28.34 0.503 1 - 1287 202 GLU CG C 35.49 0.503 1 - 1288 202 GLU N N 113.49 0.633 1 - 1289 203 ASP H H 7.28 0.013 1 - 1290 203 ASP HA H 5.09 0.013 1 - 1291 203 ASP HB2 H 2.96 0.013 2 - 1292 203 ASP HB3 H 2.57 0.013 2 - 1293 203 ASP C C 176.71 0.503 1 - 1294 203 ASP CA C 53.72 0.503 1 - 1295 203 ASP CB C 37.83 0.503 1 - 1296 203 ASP N N 125.76 0.633 1 - 1297 204 ASN H H 7.79 0.013 1 - 1298 204 ASN HA H 4.22 0.013 1 - 1299 204 ASN HB2 H 2.65 0.013 2 - 1300 204 ASN C C 176.47 0.503 1 - 1301 204 ASN CA C 56.96 0.503 1 - 1302 204 ASN CB C 39.12 0.503 1 - 1303 204 ASN N N 119.82 0.633 1 - 1304 205 GLU H H 8.49 0.013 1 - 1305 205 GLU C C 179.34 0.503 1 - 1306 205 GLU CA C 59.58 0.503 1 - 1307 205 GLU CB C 28.93 0.503 1 - 1308 205 GLU N N 120.73 0.633 1 - 1309 206 LEU H H 8.25 0.013 1 - 1310 206 LEU C C 176.74 0.503 1 - 1311 206 LEU CA C 57.56 0.503 1 - 1312 206 LEU CB C 41.71 0.503 1 - 1313 206 LEU N N 121.85 0.633 1 - 1314 207 ARG H H 7.68 0.013 1 - 1315 207 ARG HA H 3.50 0.013 1 - 1316 207 ARG HB2 H 2.03 0.013 2 - 1317 207 ARG HB3 H 1.53 0.013 2 - 1318 207 ARG C C 177.13 0.503 1 - 1319 207 ARG CA C 60.25 0.503 1 - 1320 207 ARG CB C 30.96 0.503 1 - 1321 207 ARG CD C 42.44 0.503 1 - 1322 207 ARG N N 118.79 0.633 1 - 1323 208 GLU H H 8.43 0.013 1 - 1324 208 GLU HA H 3.98 0.013 1 - 1325 208 GLU HB2 H 1.98 0.013 2 - 1326 208 GLU C C 179.47 0.503 1 - 1327 208 GLU CA C 59.41 0.503 1 - 1328 208 GLU CB C 29.16 0.503 1 - 1329 208 GLU N N 115.60 0.633 1 - 1330 209 ALA H H 8.05 0.013 1 - 1331 209 ALA HA H 4.14 0.013 1 - 1332 209 ALA HB H 1.47 0.013 1 - 1333 209 ALA C C 180.93 0.503 1 - 1334 209 ALA CA C 54.99 0.503 1 - 1335 209 ALA CB C 17.73 0.503 1 - 1336 209 ALA N N 123.04 0.633 1 - 1337 210 LEU H H 8.36 0.013 1 - 1338 210 LEU C C 178.11 0.503 1 - 1339 210 LEU CA C 57.79 0.503 1 - 1340 210 LEU CB C 42.28 0.503 1 - 1341 210 LEU N N 120.68 0.633 1 - 1342 211 ASN H H 8.39 0.013 1 - 1343 211 ASN HB2 H 2.86 0.013 2 - 1344 211 ASN HB3 H 2.69 0.013 2 - 1345 211 ASN C C 179.44 0.503 1 - 1346 211 ASN CA C 55.43 0.503 1 - 1347 211 ASN CB C 37.46 0.503 1 - 1348 211 ASN N N 118.67 0.633 1 - 1349 212 LYS H H 8.04 0.013 1 - 1350 212 LYS HA H 4.11 0.013 1 - 1351 212 LYS HB2 H 1.89 0.013 2 - 1352 212 LYS C C 178.06 0.503 1 - 1353 212 LYS CA C 59.38 0.503 1 - 1354 212 LYS CB C 32.42 0.503 1 - 1355 212 LYS CD C 29.26 0.503 4 - 1356 212 LYS CE C 41.92 0.503 1 - 1357 212 LYS CG C 24.60 0.503 4 - 1358 212 LYS N N 123.35 0.633 1 - 1359 213 ALA H H 7.94 0.013 1 - 1360 213 ALA HA H 4.19 0.013 1 - 1361 213 ALA HB H 1.41 0.013 1 - 1362 213 ALA C C 179.19 0.503 1 - 1363 213 ALA CA C 54.28 0.503 1 - 1364 213 ALA CB C 19.29 0.503 1 - 1365 213 ALA N N 121.74 0.633 1 - 1366 214 PHE H H 8.91 0.013 1 - 1367 214 PHE C C 176.91 0.503 1 - 1368 214 PHE CA C 61.51 0.503 1 - 1369 214 PHE CB C 38.46 0.503 1 - 1370 214 PHE N N 119.00 0.633 1 - 1371 215 ALA H H 7.93 0.013 1 - 1372 215 ALA HA H 3.76 0.013 1 - 1373 215 ALA HB H 1.51 0.013 1 - 1374 215 ALA C C 181.82 0.503 1 - 1375 215 ALA CA C 55.08 0.503 1 - 1376 215 ALA CB C 17.19 0.503 1 - 1377 215 ALA N N 120.89 0.633 1 - 1378 216 GLU H H 7.92 0.013 1 - 1379 216 GLU HA H 3.93 0.013 1 - 1380 216 GLU HB2 H 2.25 0.013 2 - 1381 216 GLU HB3 H 1.93 0.013 2 - 1382 216 GLU C C 178.29 0.503 1 - 1383 216 GLU CA C 59.26 0.503 1 - 1384 216 GLU CB C 28.91 0.503 1 - 1385 216 GLU CG C 36.55 0.503 1 - 1386 216 GLU N N 119.57 0.633 1 - 1387 217 MET H H 8.18 0.013 1 - 1388 217 MET HA H 4.23 0.013 1 - 1389 217 MET HB2 H 2.12 0.013 2 - 1390 217 MET C C 178.77 0.503 1 - 1391 217 MET CA C 57.59 0.503 1 - 1392 217 MET CB C 33.26 0.503 1 - 1393 217 MET CG C 30.68 0.503 1 - 1394 217 MET N N 120.45 0.633 1 - 1395 218 ARG H H 7.75 0.013 1 - 1396 218 ARG C C 179.00 0.503 1 - 1397 218 ARG CA C 58.86 0.503 1 - 1398 218 ARG CB C 28.13 0.503 1 - 1399 218 ARG CG C 27.10 0.503 1 - 1400 218 ARG N N 118.84 0.633 1 - 1401 219 ALA H H 7.81 0.013 1 - 1402 219 ALA HA H 4.07 0.013 1 - 1403 219 ALA HB H 1.40 0.013 1 - 1404 219 ALA C C 179.13 0.503 1 - 1405 219 ALA CA C 54.30 0.503 1 - 1407 219 ALA N N 122.10 0.633 1 - 1408 220 ASP H H 8.09 0.013 1 - 1409 220 ASP HA H 4.58 0.013 1 - 1410 220 ASP HB2 H 3.15 0.013 2 - 1411 220 ASP HB3 H 2.62 0.013 2 - 1412 220 ASP C C 177.60 0.503 1 - 1413 220 ASP CA C 53.11 0.503 1 - 1414 220 ASP CB C 39.77 0.503 1 - 1415 220 ASP N N 114.66 0.633 1 - 1416 221 GLY H H 7.19 0.013 1 - 1417 221 GLY HA2 H 4.38 0.013 2 - 1418 221 GLY HA3 H 3.99 0.013 2 - 1419 221 GLY C C 175.73 0.503 1 - 1420 221 GLY CA C 45.13 0.503 1 - 1421 221 GLY N N 106.20 0.633 1 - 1422 222 THR H H 9.08 0.013 1 - 1423 222 THR C C 175.46 0.503 1 - 1424 222 THR CA C 67.18 0.503 1 - 1425 222 THR CB C 67.73 0.503 1 - 1426 222 THR CG2 C 20.64 0.503 1 - 1427 222 THR N N 121.82 0.633 1 - 1428 223 TYR H H 8.03 0.013 1 - 1429 223 TYR HA H 3.73 0.013 1 - 1430 223 TYR HB2 H 3.28 0.013 2 - 1431 223 TYR HB3 H 2.31 0.013 2 - 1432 223 TYR C C 175.72 0.503 1 - 1433 223 TYR CA C 62.77 0.503 1 - 1434 223 TYR CB C 38.83 0.503 1 - 1436 224 GLU H H 8.13 0.013 1 - 1437 224 GLU C C 177.83 0.503 1 - 1438 224 GLU CA C 59.11 0.503 1 - 1439 224 GLU CB C 29.40 0.503 1 - 1440 224 GLU N N 117.77 0.633 1 - 1441 225 LYS HA H 3.88 0.013 1 - 1442 225 LYS HB2 H 1.92 0.013 2 - 1443 225 LYS C C 179.20 0.503 1 - 1444 225 LYS CA C 59.68 0.503 1 - 1445 225 LYS CB C 32.18 0.503 1 - 1446 225 LYS CD C 25.06 0.503 4 - 1447 225 LYS CE C 41.79 0.503 1 - 1448 225 LYS CG C 29.11 0.503 4 - 1449 226 LEU H H 8.03 0.013 1 - 1450 226 LEU HA H 4.17 0.013 1 - 1451 226 LEU HB2 H 2.07 0.013 2 - 1452 226 LEU HB3 H 1.50 0.013 2 - 1453 226 LEU C C 178.99 0.503 1 - 1454 226 LEU CA C 57.10 0.503 1 - 1455 226 LEU CB C 42.26 0.503 1 - 1456 226 LEU N N 118.62 0.633 1 - 1457 227 ALA H H 8.88 0.013 1 - 1458 227 ALA HA H 3.76 0.013 1 - 1459 227 ALA HB H 1.34 0.013 1 - 1460 227 ALA C C 180.26 0.503 1 - 1461 227 ALA CA C 55.19 0.503 1 - 1462 227 ALA CB C 18.05 0.503 1 - 1463 227 ALA N N 120.83 0.633 1 - 1464 228 LYS H H 8.06 0.013 1 - 1465 228 LYS HA H 4.28 0.013 1 - 1466 228 LYS HB2 H 1.85 0.013 2 - 1467 228 LYS HB3 H 1.78 0.013 2 - 1468 228 LYS C C 177.44 0.503 1 - 1469 228 LYS CA C 57.60 0.503 1 - 1470 228 LYS CB C 31.95 0.503 1 - 1471 228 LYS CD C 25.14 0.503 4 - 1472 228 LYS CE C 41.85 0.503 1 - 1473 228 LYS CG C 28.63 0.503 4 - 1474 228 LYS N N 116.68 0.633 1 - 1475 229 LYS H H 7.05 0.013 1 - 1476 229 LYS HA H 3.66 0.013 1 - 1477 229 LYS HB2 H 1.45 0.013 2 - 1478 229 LYS HB3 H 1.18 0.013 2 - 1479 229 LYS C C 176.56 0.503 1 - 1480 229 LYS CA C 58.15 0.503 1 - 1481 229 LYS CB C 31.74 0.503 1 - 1482 229 LYS CD C 29.41 0.503 4 - 1483 229 LYS CE C 41.64 0.503 1 - 1484 229 LYS CG C 24.31 0.503 4 - 1485 229 LYS N N 117.21 0.633 1 - 1486 230 TYR H H 6.99 0.013 1 - 1487 230 TYR HA H 3.83 0.013 1 - 1488 230 TYR C C 174.86 0.503 1 - 1489 230 TYR CA C 58.37 0.503 1 - 1490 230 TYR CB C 39.82 0.503 1 - 1491 230 TYR N N 113.57 0.633 1 - 1492 231 PHE H H 8.02 0.013 1 - 1493 231 PHE HA H 4.84 0.013 1 - 1494 231 PHE HB2 H 2.23 0.013 2 - 1495 231 PHE HB3 H 2.04 0.013 2 - 1496 231 PHE C C 175.54 0.503 1 - 1497 231 PHE CA C 55.07 0.503 1 - 1498 231 PHE CB C 41.72 0.503 1 - 1499 231 PHE N N 115.89 0.633 1 - 1500 232 ASP H H 8.83 0.013 1 - 1501 232 ASP HA H 4.80 0.013 1 - 1502 232 ASP HB2 H 2.71 0.013 2 - 1503 232 ASP C C 174.28 0.503 1 - 1504 232 ASP CA C 52.57 0.503 1 - 1505 232 ASP CB C 40.16 0.503 1 - 1506 232 ASP N N 122.48 0.633 1 - 1507 233 PHE H H 6.79 0.013 1 - 1508 233 PHE HA H 4.87 0.013 1 - 1509 233 PHE HB2 H 3.07 0.013 2 - 1510 233 PHE C C 173.37 0.503 1 - 1511 233 PHE CA C 54.01 0.503 1 - 1512 233 PHE CB C 40.08 0.503 1 - 1513 233 PHE N N 115.03 0.633 1 - 1514 234 ASP H H 8.78 0.013 1 - 1515 234 ASP HA H 4.66 0.013 1 - 1516 234 ASP HB2 H 2.97 0.013 2 - 1517 234 ASP HB3 H 2.64 0.013 2 - 1518 234 ASP C C 175.60 0.503 1 - 1519 234 ASP CA C 53.25 0.503 1 - 1520 234 ASP CB C 39.52 0.503 1 - 1521 234 ASP N N 119.24 0.633 1 - 1522 235 VAL H H 7.37 0.013 1 - 1523 235 VAL HA H 3.79 0.013 1 - 1524 235 VAL HB H 0.75 0.013 1 - 1525 235 VAL C C 174.83 0.503 1 - 1526 235 VAL CA C 61.91 0.503 1 - 1528 235 VAL CG1 C 19.72 0.503 1 - 1529 235 VAL CG2 C 18.76 0.503 1 - 1530 235 VAL N N 129.36 0.633 1 - 1531 236 TYR H H 8.27 0.013 1 - 1532 236 TYR HA H 4.17 0.013 1 - 1533 236 TYR HB2 H 3.37 0.013 2 - 1534 236 TYR HB3 H 3.10 0.013 2 - 1535 236 TYR C C 176.20 0.503 1 - 1538 236 TYR N N 123.09 0.633 1 - 1539 237 GLY H H 7.46 0.013 1 - 1540 237 GLY HA2 H 3.73 0.013 2 - 1544 238 GLY H H 8.00 0.013 1 - 1545 238 GLY HA2 H 3.72 0.013 2 - - stop_ - - loop_ - _Atom_shift_assign_ID_ambiguity - - 112,114 - 220,222 - 390,392 - 493,495 - 576,578 - 660,662 - 675,677 - 817,819 - 1064,1066 - 1096,1098 - 1167,1169 - 1193,1195 - 1277,1279 - 1355,1357 - 1446,1448 - 1471,1473 - 1482,1484 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr16254.str.corr b/train_model/shifts/bmr16254.str.corr deleted file mode 100644 index 7be0a99..0000000 --- a/train_model/shifts/bmr16254.str.corr +++ /dev/null @@ -1,880 +0,0 @@ -data_16254 - -#Corrected using PDB structure: 1DFNA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 2 C CB 48.40 39.37 -# 30 C CB 48.60 42.18 -# -#After reference correction, the following residues still -#have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 30 C C 179.06 173.95 -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -# 4 C N 129.57 118.62 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A 0.51 -0.00 -0.14 -1.03 N/A -# -#bmr16254.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr16254.str file): -#HA CA CB CO N HN -#N/A +0.26 +0.26 -0.14 -1.03 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A +/-0.32 +/-0.49 +/-0.24 +/-0.62 N/A -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A 0.964 0.970 0.447 0.847 N/A -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A 0.852 1.173 0.628 1.569 N/A -# -#*Note: CA and CB offsets differences were greater than 0.5ppm, -# Please check for possible misassignment or deuterate effects - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -NMR Structure of human alpha defensin HNP-1 -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Zhang Yuan . . - 2 Li Shenhui . . - 3 Doherty Timothy F. . - 4 Lubkowski Jacek . . - 5 Lu Wuyuan . . - 6 Li Jing . . - 7 Barinka Cyril . . - 8 Hong Mei . . - - stop_ - - _BMRB_accession_number 16254 - _BMRB_flat_file_name bmr16254.str - _Entry_type new - _Submission_date 2009-04-11 - _Accession_date 2009-04-11 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details 'HNP-1 structure determination through 2D & 3D CC and NC correlation experiments by solid state NMR.' - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '13C chemical shifts' 115 - '15N chemical shifts' 30 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2010-01-12 original author . - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title '3D (13)C-(13)C-(13)C correlation NMR for de novo distance determination of solid proteins and application to a human alpha-defensin.' - _Citation_status published - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID 19963419 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Li Shenhui . . - 2 Zhang Yuan . . - 3 Hong Mei . . - - stop_ - - _Journal_abbreviation 'J. Magn. Reson.' - _Journal_name_full 'Journal of magnetic resonance (San Diego)' - _Journal_volume . - _Journal_issue . - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first . - _Page_last . - _Year 2009 - _Details . - - loop_ - _Keyword - - 'microcrystalline protein' - 'human alpha defensin' - 'resonance assignment' - 'structure determination' - 'solid state NMR' - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name 'Microcrystalline HNP-1' - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - HNP-1 $HNP-1 - - stop_ - - _System_molecular_weight 3452.115 - _System_physical_state native - _System_oligomer_state ? - _System_paramagnetic no - _System_thiol_state . - _Database_query_date . - _Details . - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_HNP-1 - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common HNP-1 - _Molecular_mass 3452.115 - _Mol_thiol_state 'all disulfide bound' - _Details . - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 30 - _Mol_residue_sequence -; -ACYCRIPACIAGERRYGTCI -YQGRLWAFCC -; - - loop_ - _Residue_seq_code - _Residue_author_seq_code - _Residue_label - - 1 2 ALA 2 3 CYS 3 4 TYR 4 5 CYS 5 6 ARG - 6 7 ILE 7 8 PRO 8 9 ALA 9 10 CYS 10 11 ILE - 11 12 ALA 12 13 GLY 13 14 GLU 14 15 ARG 15 16 ARG - 16 17 TYR 17 18 GLY 18 19 THR 19 20 CYS 20 21 ILE - 21 22 TYR 22 23 GLN 23 24 GLY 24 25 ARG 25 26 LEU - 26 27 TRP 27 28 ALA 28 29 PHE 29 30 CYS 30 31 CYS - - stop_ - - _Sequence_homology_query_date 2010-01-23 - _Sequence_homology_query_revised_last_date 2010-01-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1DFN "Crystal Structure Of Defensin Hnp-3, An Amphiphilic Dimer: Mechanisms Of Membrane Permeabilization" 96.67 30 100.00 100.00 6.67e-08 - PDB 3GNY "Crystal Structure Of Human Alpha-Defensin 1 (Hnp1)" 100.00 30 100.00 100.00 2.80e-08 - PDB 3HJ2 "Crystal Structure Of Covalent Dimer Of Hnp1" 100.00 33 100.00 100.00 3.54e-08 - EMBL CAA31952 "unnamed protein product [Homo sapiens]" 96.67 94 100.00 100.00 2.51e-09 - EMBL CAA36280 "unnamed protein product [Homo sapiens]" 100.00 94 100.00 100.00 1.01e-09 - GB AAA35753 "neutrophil peptide 3 precursor [Homo sapiens]" 96.67 65 100.00 100.00 7.94e-09 - GB AAA36382 "neutrophil peptide-1 [Homo sapiens]" 100.00 94 100.00 100.00 1.01e-09 - GB AAA52302 "neutrophil peptide 1 precursor [Homo sapiens]" 100.00 94 100.00 100.00 1.01e-09 - GB AAA52303 "defensin 1 [Homo sapiens]" 100.00 94 100.00 100.00 1.01e-09 - GB AAA52304 "defensin precursor [Homo sapiens]" 96.67 94 100.00 100.00 2.51e-09 - PIR B40499 "defensin alpha-3 precursor, neutrophil-specific [validated] - human" 96.67 94 100.00 100.00 2.51e-09 - PRF 1811319A "neutrophil granule peptide HP1" 100.00 30 100.00 100.00 2.80e-08 - PRF 1912193A defensin 100.00 94 100.00 100.00 1.01e-09 - PRF 2115200A "neutrophil peptide" 100.00 94 100.00 100.00 1.01e-09 - REF NP_001035965 "alpha-defensin 1 [Homo sapiens]" 100.00 94 100.00 100.00 1.01e-09 - REF NP_004075 "defensin, alpha 1 preproprotein [Homo sapiens]" 100.00 94 100.00 100.00 1.01e-09 - REF NP_005208 "defensin, alpha 3 preproprotein [Homo sapiens]" 96.67 94 100.00 100.00 2.51e-09 - SP P59665 "RecName: Full=Neutrophil defensin 1; AltName: Full=HNP-1; Short=HP-1; Short=HP1; AltName: Full=Defensin, alpha 1; Contains: RecName: Full=HP 1-56; Contains: RecName: Full=Neutrophil defensin 2; AltName: Full=HNP-2; Short=HP-2; Short=HP2; Flags: Precursor" 100.00 94 100.00 100.00 1.01e-09 - SP P59666 "RecName: Full=Neutrophil defensin 3; AltName: Full=HNP-3; Short=HP-3; Short=HP3; AltName: Full=Defensin, alpha 3; Contains: RecName: Full=HP 3-56; Contains: RecName: Full=Neutrophil defensin 2; AltName: Full=HNP-2; Short=HP-2; Short=HP2; Flags: Precursor" 96.67 94 100.00 100.00 2.51e-09 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $HNP-1 Human 9606 Eukaryota Metazoa Homo sapiens - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $HNP-1 'recombinant technology' . Escherichia coli . pGEX-2T-Kana+GST_ProHNP-1 - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type microcrystal - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $HNP-1 . mM . - PEG400 60% w/v 'natural abundance' - Cacodylate 30 mM 'natural abundance' - 'Lithium Sulfate' 60 mM 'natural abundance' - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_X-PLOR_NIH - _Saveframe_category software - - _Name X-PLOR_NIH - _Version 2.21 - - loop_ - _Vendor - _Address - _Electronic_address - - 'Schwieters, Kuszewski, Tjandra and Clore' . . - - stop_ - - loop_ - _Task - - refinement - - stop_ - - _Details . - -save_ - - -save_SPARKY - _Saveframe_category software - - _Name SPARKY - _Version 3.113 - - loop_ - _Vendor - _Address - _Electronic_address - - Goddard . . - - stop_ - - loop_ - _Task - - 'chemical shift assignment' - - stop_ - - _Details . - -save_ - - -save_TOPSPIN - _Saveframe_category software - - _Name TOPSPIN - _Version 1.3 - - loop_ - _Vendor - _Address - _Electronic_address - - 'Bruker Biospin' . . - - stop_ - - loop_ - _Task - - processing - - stop_ - - _Details . - -save_ - - -save_UCSF-Chimera - _Saveframe_category software - - _Name UCSF-Chimera - _Version 1.3 - - loop_ - _Vendor - _Address - _Electronic_address - - 'Pettersen, E.F., Goddard, T.D., Huang, C.C., Couch, G.S., Greenblatt, D.M., Meng, E.C., and Ferrin, T.E' . . - - stop_ - - loop_ - _Task - - refinement - - stop_ - - _Details . - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 600 - _Details . - -save_ - - -save_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 900 - _Details . - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_2D_13C-13C_DARR_40_ms,_100_ms_&_200_ms_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 13C-13C DARR 40 ms, 100 ms & 200 ms' - _Sample_label $sample_1 - -save_ - - -save_2D_15N-15N_PDSD_3_s_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 15N-15N PDSD 3 s' - _Sample_label $sample_1 - -save_ - - -save_2D_CM5RR_0.8_ms_&_1.5_ms_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D CM5RR 0.8 ms & 1.5 ms' - _Sample_label $sample_1 - -save_ - - -save_2D_CHHC_200_us_&_300_us_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D CHHC 200 us & 300 us' - _Sample_label $sample_1 - -save_ - - -save_3D_15N-13C-13C_NCACX_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 15N-13C-13C NCACX' - _Sample_label $sample_1 - -save_ - - -save_3D_15N-13C-13C_NCOCX_6 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 15N-13C-13C NCOCX' - _Sample_label $sample_1 - -save_ - - -save_2D_15N-13C_NCX_7 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 15N-13C NCX' - _Sample_label $sample_1 - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 6.5 . pH - pressure 1 . atm - temperature 268 . K - - stop_ - -save_ - - -save_sample_conditions_2 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 6.5 . pH - pressure 1 . atm - temperature 253 . K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS C 13 'methyl carbon' ppm 0 external direct . . . 1.0 - 'liquid anhydrous ammonia' N 15 nitrogen ppm 0 external direct . . . 1.0 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# The values other than 1 are used for those atoms with different # -# chemical shifts that cannot be assigned to stereospecific atoms # -# or to specific residues or chains. # -# # -# Index Value Definition # -# # -# 1 Unique (including isolated methyl protons, # -# geminal atoms, and geminal methyl # -# groups with identical chemical shifts) # -# (e.g. ILE HD11, HD12, HD13 protons) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups (e.g. ASP HB2 and HB3 # -# protons, LEU CD1 and CD2 carbons, or # -# LEU HD11, HD12, HD13 and HD21, HD22, # -# HD23 methyl protons) # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. TYR HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. LYS HG and # -# HD protons or TRP HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # -# 6 Intermolecular ambiguities (e.g. ASP 31 CA # -# in monomer 1 and ASP 31 CA in monomer 2 # -# of an asymmetrical homodimer, duplex # -# DNA assignments, or other assignments # -# that may apply to atoms in one or more # -# molecule in the molecular assembly) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Experiment_label - - '2D 13C-13C DARR 40 ms, 100 ms & 200 ms' - '2D CM5RR 0.8 ms & 1.5 ms' - '3D 15N-13C-13C NCACX' - '3D 15N-13C-13C NCOCX' - '2D 15N-13C NCX' - - stop_ - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name HNP-1 - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 ALA C C 172.56 . 1 - 2 1 ALA CA C 51.46 . 1 - 3 1 ALA CB C 19.46 . 1 - 4 1 ALA N N 40.67 . 1 - 5 2 CYS C C 172.96 . 1 - 6 2 CYS CA C 55.16 . 1 - 7 2 CYS CB C 48.66 . 1 - 8 2 CYS N N 116.77 . 1 - 9 3 TYR C C 174.16 . 1 - 10 3 TYR CA C 56.61 . 1 - 11 3 TYR CB C 43.66 . 1 - 12 3 TYR N N 116.57 . 1 - 13 4 CYS C C 172.96 . 1 - 14 4 CYS CA C 54.61 . 1 - 15 4 CYS CB C 46.46 . 1 - 16 4 CYS N N 129.57 . 1 - 17 5 ARG C C 175.21 . 1 - 18 5 ARG CA C 56.06 . 1 - 19 5 ARG CB C 35.86 . 1 - 20 5 ARG CD C 43.41 . 1 - 21 5 ARG CG C 28.71 . 1 - 22 5 ARG CZ C 160.16 . 1 - 23 5 ARG N N 122.07 . 1 - 24 6 ILE C C 174.16 . 1 - 25 6 ILE CA C 58.41 . 1 - 26 6 ILE CB C 43.11 . 1 - 27 6 ILE CD1 C 12.06 . 1 - 28 6 ILE CG1 C 17.11 . 1 - 29 6 ILE CG2 C 30.16 . 1 - 30 6 ILE N N 121.27 . 1 - 31 7 PRO C C 174.21 . 1 - 32 7 PRO CA C 64.21 . 1 - 33 7 PRO CB C 34.86 . 1 - 34 7 PRO CD C 49.56 . 1 - 35 7 PRO CG C 25.11 . 1 - 36 7 PRO N N 133.37 . 1 - 37 8 ALA C C 174.61 . 1 - 38 8 ALA CA C 50.81 . 1 - 39 8 ALA CB C 22.46 . 1 - 40 8 ALA N N 121.57 . 1 - 41 9 CYS C C 174.56 . 1 - 42 9 CYS CA C 52.76 . 1 - 43 9 CYS CB C 35.46 . 1 - 44 9 CYS N N 114.57 . 1 - 45 10 ILE C C 174.96 . 1 - 46 10 ILE CA C 59.86 . 1 - 47 10 ILE CB C 39.46 . 1 - 48 10 ILE CD1 C 14.11 . 1 - 49 10 ILE CG1 C 17.86 . 1 - 50 10 ILE CG2 C 25.76 . 1 - 51 10 ILE N N 114.37 . 1 - 52 11 ALA C C 176.91 . 1 - 53 11 ALA CA C 53.76 . 1 - 54 11 ALA CB C 18.51 . 1 - 55 11 ALA N N 120.87 . 1 - 56 12 GLY C C 174.36 . 1 - 57 12 GLY CA C 44.51 . 1 - 58 12 GLY N N 108.57 . 1 - 59 13 GLU C C 175.16 . 1 - 60 13 GLU CA C 54.36 . 1 - 61 13 GLU CB C 33.36 . 1 - 62 13 GLU CD C 183.71 . 1 - 63 13 GLU CG C 36.36 . 1 - 64 13 GLU N N 120.27 . 1 - 65 14 ARG C C 172.96 . 1 - 66 14 ARG CA C 54.66 . 1 - 67 14 ARG N N 129.57 . 1 - 68 15 ARG C C 176.86 . 1 - 69 15 ARG CA C 56.56 . 1 - 70 15 ARG CB C 30.26 . 1 - 71 15 ARG CD C 44.41 . 1 - 72 15 ARG CG C 28.91 . 1 - 73 15 ARG CZ C 159.06 . 1 - 74 15 ARG N N 121.77 . 1 - 75 16 TYR C C 175.06 . 1 - 76 16 TYR CA C 58.26 . 1 - 77 16 TYR CB C 40.46 . 1 - 78 16 TYR CG C 133.46 . 1 - 79 16 TYR N N 127.07 . 1 - 80 17 GLY C C 173.61 . 1 - 81 17 GLY CA C 46.96 . 1 - 82 17 GLY N N 106.27 . 1 - 83 18 THR C C 173.26 . 1 - 84 18 THR CA C 61.36 . 1 - 85 18 THR CB C 71.56 . 1 - 86 18 THR CG2 C 23.66 . . - 87 18 THR N N 123.17 . 1 - 88 19 CYS C C 173.26 . 1 - 89 19 CYS CA C 53.51 . 1 - 90 19 CYS CB C 45.01 . 1 - 91 19 CYS N N 121.27 . 1 - 92 20 ILE C C 175.06 . 1 - 93 20 ILE CA C 61.61 . 1 - 94 20 ILE CB C 37.86 . 1 - 95 20 ILE CD1 C 13.36 . 1 - 96 20 ILE CG1 C 18.06 . 1 - 97 20 ILE CG2 C 26.41 . 1 - 98 20 ILE N N 122.57 . 1 - 99 21 TYR C C 174.16 . 1 - 100 21 TYR CA C 56.96 . 1 - 101 21 TYR CB C 39.71 . 1 - 102 21 TYR CG C 128.76 . 1 - 103 21 TYR N N 124.47 . 1 - 104 22 GLN C C 175.31 . 1 - 105 22 GLN CA C 56.11 . 1 - 106 22 GLN CB C 25.81 . 1 - 107 22 GLN CD C 178.46 . 1 - 108 22 GLN CG C 33.86 . 1 - 109 22 GLN N N 127.97 . 1 - 110 23 GLY C C 171.86 . 1 - 111 23 GLY CA C 45.96 . 1 - 112 23 GLY N N 102.37 . 1 - 113 24 ARG C C 173.56 . 1 - 114 24 ARG CA C 53.66 . 1 - 115 24 ARG CB C 34.36 . 1 - 116 24 ARG CD C 43.16 . 1 - 117 24 ARG CG C 27.46 . 1 - 118 24 ARG N N 117.37 . 1 - 119 25 LEU C C 175.96 . 1 - 120 25 LEU CA C 53.61 . 1 - 121 25 LEU CB C 43.16 . 1 - 122 25 LEU CD1 C 25.26 . 2 - 123 25 LEU CD2 C 24.36 . 2 - 124 25 LEU CG C 27.36 . 1 - 125 25 LEU N N 119.17 . 1 - 126 26 TRP C C 176.86 . 1 - 127 26 TRP CA C 54.01 . 1 - 128 26 TRP CB C 30.96 . 1 - 129 26 TRP N N 119.67 . 1 - 130 27 ALA C C 174.56 . 1 - 131 27 ALA CA C 53.11 . 1 - 132 27 ALA CB C 18.86 . 1 - 133 27 ALA N N 126.07 . 1 - 134 28 PHE CA C 58.61 . 1 - 135 28 PHE CB C 41.81 . 1 - 136 28 PHE CG C 131.16 . 1 - 137 28 PHE N N 122.77 . 1 - 138 29 CYS C C 174.26 . 1 - 139 29 CYS CA C 54.91 . 1 - 140 29 CYS CB C 40.71 . 1 - 141 29 CYS N N 120.87 . 1 - 142 30 CYS C C 179.06 . 1 - 143 30 CYS CA C 57.26 . 1 - 144 30 CYS CB C 48.86 . 1 - 145 30 CYS N N 120.07 . 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr16294.str.corr b/train_model/shifts/bmr16294.str.corr deleted file mode 100644 index 8798efd..0000000 --- a/train_model/shifts/bmr16294.str.corr +++ /dev/null @@ -1,1160 +0,0 @@ -data_16294 - -#Corrected using PDB structure: 2ALGA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 90 V HA 3.76 2.88 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.13 N/A N/A N/A N/A 0.05 -# -#bmr16294.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr16294.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 N/A N/A N/A N/A +/-0.06 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.803 N/A N/A N/A N/A 0.629 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.127 N/A N/A N/A N/A 0.274 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -1H (NH, HA, HB, other) Chemical Shift Assignments of Peach Pru p 3, Non-Specific Lipid Transfer Protein (nsLTP) isolated from Peach fruit skin -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Wijesinha-Bettoni Ramani . . - 2 Alexeev Yuri . . - 3 Johnson Phil A. . - 4 Marsh Justin A. . - 5 Sancho Ana I. . - 6 Mackie Alan R. . - 7 Shewry Peter R. . - 8 Smith Lorna J. . - 9 Mills 'E. N' Clare . - - stop_ - - _BMRB_accession_number 16294 - _BMRB_flat_file_name bmr16294.str - _Entry_type new - _Submission_date 2009-05-08 - _Accession_date 2009-05-08 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details . - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 332 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2010-03-01 original author . - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_Entry_citation_1 - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title 'The Structural Characteristics of Nonspecific Lipid Transfer Proteins Explain Their Resistance to Gastroduodenal Proteolysis.' - _Citation_status published - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID 20121231 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Wijesinha-Bettoni Ramani . . - 2 Alexeev Yuri . . - 3 Johnson Phil . . - 4 Marsh Justin . . - 5 Sancho Ana I. . - 6 'U Abdullah' Syed . . - 7 Mackie Alan R. . - 8 Shewry Peter R. . - 9 Smith Lorna J. . - 10 Mills 'E. N Clare' . . - - stop_ - - _Journal_abbreviation Biochemistry - _Journal_name_full Biochemistry - _Journal_volume . - _Journal_issue . - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first . - _Page_last . - _Year 2010 - _Details . - -save_ - - -####################################### -# Cited references within the entry # -####################################### - -save_cited_reference_1_within_the_entry - _Saveframe_category citation - - _Citation_full . - _Citation_title 'Crystal Structure of Peach Pru p 3, the Prototypic Member of the Family of Plant Non-specific Lipid Transfer Protein Pan-allergens' - _Citation_status published - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID 16388823 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Pasquato Nicola . . - 2 Berni Rodolfo . . - 3 Folli Claudia . . - 4 Folloni Silvia . . - 5 Cianci Michele . . - 6 Pantano Sergio . . - 7 Helliwell John R. . - 8 Zanotti Giuseppe . . - - stop_ - - _Journal_abbreviation 'J. Mol. Biol.' - _Journal_name_full . - _Journal_volume 356 - _Journal_issue 3 - _Journal_CSD . - _Book_title . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_publisher . - _Book_publisher_city . - _Book_ISBN . - _Conference_title . - _Conference_site . - _Conference_state_province . - _Conference_country . - _Conference_start_date . - _Conference_end_date . - _Conference_abstract_number . - _Thesis_institution . - _Thesis_institution_city . - _Thesis_institution_country . - _Page_first 684 - _Page_last 694 - _Year 2006 - _Details . - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name 'Pru p 3 (nsLTP)' - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - 'non specific lipid transfer protein from peach (Pru p 3)' $Pru_p_3_(nsLTP) - - stop_ - - _System_molecular_weight 9144 - _System_physical_state native - _System_oligomer_state ? - _System_paramagnetic no - _System_thiol_state . - - loop_ - _Biological_function - - 'may include antibiotic activity mediated through either prtoein-bound lipids or release of lipids as response to pathogens' - - stop_ - - _Database_query_date . - _Details 'non-specific lipid transfer protein of peach (Pru p 3)' - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_Pru_p_3_(nsLTP) - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common Pru_p_3_(nsLTP) - _Molecular_mass . - _Mol_thiol_state 'all disulfide bound' - - loop_ - _Biological_function - - 'the transfer of lipids between membranes' - 'probably involved in the inhibition of bacterial and fungal pathogens' - 'possible role in the formation of cutin layers' - - stop_ - - _Details . - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 91 - _Mol_residue_sequence -; -ITCGQVSSSLAPCIPYVRGG -GAVPPACCNGIRNVNNLART -TPDRQAACNCLKQLSASVPG -VNPNNAAALPGKCGVSIPYK -ISASTNCATVK -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 ILE 2 THR 3 CYS 4 GLY 5 GLN - 6 VAL 7 SER 8 SER 9 SER 10 LEU - 11 ALA 12 PRO 13 CYS 14 ILE 15 PRO - 16 TYR 17 VAL 18 ARG 19 GLY 20 GLY - 21 GLY 22 ALA 23 VAL 24 PRO 25 PRO - 26 ALA 27 CYS 28 CYS 29 ASN 30 GLY - 31 ILE 32 ARG 33 ASN 34 VAL 35 ASN - 36 ASN 37 LEU 38 ALA 39 ARG 40 THR - 41 THR 42 PRO 43 ASP 44 ARG 45 GLN - 46 ALA 47 ALA 48 CYS 49 ASN 50 CYS - 51 LEU 52 LYS 53 GLN 54 LEU 55 SER - 56 ALA 57 SER 58 VAL 59 PRO 60 GLY - 61 VAL 62 ASN 63 PRO 64 ASN 65 ASN - 66 ALA 67 ALA 68 ALA 69 LEU 70 PRO - 71 GLY 72 LYS 73 CYS 74 GLY 75 VAL - 76 SER 77 ILE 78 PRO 79 TYR 80 LYS - 81 ILE 82 SER 83 ALA 84 SER 85 THR - 86 ASN 87 CYS 88 ALA 89 THR 90 VAL - 91 LYS - - stop_ - - _Sequence_homology_query_date 2010-03-06 - _Sequence_homology_query_revised_last_date 2010-03-06 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 2ALG "Crystal Structure Of Peach Pru P3, The Prototypic Member Of The Family Of Plant Non-Specific Lipid Transfer Protein Pan-Allergens" 100.00 92 100.00 100.00 5.00e-43 - PDB 2B5S "Crystal Structure Of Peach Pru P3, The Prototypic Member Of The Family Of Plant Non-Specific Lipid Transfer Protein Pan-Allergens" 100.00 92 100.00 100.00 5.00e-43 - EMBL CAB96876 "pru p 1 [Prunus persica]" 100.00 91 100.00 100.00 6.87e-43 - GB AAV40850 "lipid transfer protein 1 precursor [Prunus persica]" 100.00 117 98.90 98.90 3.77e-43 - GB AAV64877 "non-specific lipid transfer protein [Prunus persica]" 100.00 117 100.00 100.00 9.83e-44 - GB ACE80965 "putative allergen Pru p 3.01 [Prunus dulcis x Prunus persica]" 100.00 117 100.00 100.00 9.83e-44 - - stop_ - -save_ - - - ######################################## - # Molecular bond linkage definitions # - ######################################## - -save_crosslink_bonds - _Saveframe_category crosslink_bonds - - - loop_ - _Bond_order - _Bond_type - _Atom_one_mol_system_component_name - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_atom_name - _Atom_two_mol_system_component_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_atom_name - - single disulfide 'non specific lipid transfer protein from peach (Pru p 3)' 3 CYS SG 'non specific lipid transfer protein from peach (Pru p 3)' 50 CYS SG - single disulfide 'non specific lipid transfer protein from peach (Pru p 3)' 13 CYS SG 'non specific lipid transfer protein from peach (Pru p 3)' 27 CYS SG - single disulfide 'non specific lipid transfer protein from peach (Pru p 3)' 28 CYS SG 'non specific lipid transfer protein from peach (Pru p 3)' 73 CYS SG - single disulfide 'non specific lipid transfer protein from peach (Pru p 3)' 48 CYS SG 'non specific lipid transfer protein from peach (Pru p 3)' 87 CYS SG - - stop_ - - loop_ - _Deleted_atom_mol_system_component_name - _Deleted_atom_residue_seq_code - _Deleted_atom_residue_label - _Deleted_atom_name - - 'non specific lipid transfer protein from peach (Pru p 3)' 3 CYS HG - 'non specific lipid transfer protein from peach (Pru p 3)' 13 CYS HG - 'non specific lipid transfer protein from peach (Pru p 3)' 27 CYS HG - 'non specific lipid transfer protein from peach (Pru p 3)' 28 CYS HG - 'non specific lipid transfer protein from peach (Pru p 3)' 48 CYS HG - 'non specific lipid transfer protein from peach (Pru p 3)' 50 CYS HG - 'non specific lipid transfer protein from peach (Pru p 3)' 73 CYS HG - 'non specific lipid transfer protein from peach (Pru p 3)' 87 CYS HG - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $Pru_p_3_(nsLTP) peach 3760 Eukaryota Viridiplantae Prunus persica - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - _Details - - $Pru_p_3_(nsLTP) 'purified from the natural source' . "" "" . . 'purified from skin of peach fruit' - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Concentration_min_value - _Concentration_max_value - _Isotopic_labeling - - $Pru_p_3_(nsLTP) . mM 2.0 3.0 'natural abundance' - H2O 95 % . . 'natural abundance' - D2O 5 % . . 'natural abundance' - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_SPARKY - _Saveframe_category software - - _Name SPARKY - _Version 'Version 3.110' - - loop_ - _Vendor - _Address - _Electronic_address - - Goddard - -; -T. D. Goddard and D. G. Kneller, SPARKY 3, -University of California, San Francisco -; - www.cgl.ucsf.edu/home/sparky/ - - - stop_ - - loop_ - _Task - - 'data analysis' - - stop_ - - _Details . - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Home-built - _Model ?,AM - _Field_strength 600 - _Details -; -The home-built spectrometer consists of an Oxford Instruments magnet, the GE-Omega -data acquisition software and home-built probe. -; - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_2D_1H-1H_TOCSY_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-1H TOCSY' - _Sample_label $sample_1 - -save_ - - -save_2D_1H-1H_COSY_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-1H COSY' - _Sample_label $sample_1 - -save_ - - -save_2D_1H-1H_NOESY_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-1H NOESY' - _Sample_label $sample_1 - -save_ - - -save_2D_DQF-COSY_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D DQF-COSY' - _Sample_label $sample_1 - -save_ - - -save_2D_1H-1H_TOCSY_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-1H TOCSY' - _Sample_label $sample_1 - -save_ - - -save_2D_1H-1H_COSY_6 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-1H COSY' - _Sample_label $sample_1 - -save_ - - -save_2D_1H-1H_NOESY_7 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-1H NOESY' - _Sample_label $sample_1 - -save_ - - -save_2D_1H-1H_NOESY_8 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-1H NOESY' - _Sample_label $sample_1 - -save_ - - -save_2D_1H-1H_TOCSY_9 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-1H TOCSY' - _Sample_label $sample_1 - -save_ - - -save_2D_1H-1H_COSY_10 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-1H COSY' - _Sample_label $sample_1 - -save_ - - -save_2D_1H-1H_NOESY_11 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-1H NOESY' - _Sample_label $sample_1 - -save_ - - -save_2D_1H-1H_TOCSY_12 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-1H TOCSY' - _Sample_label $sample_1 - -save_ - - -save_2D_1H-1H_COSY_13 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-1H COSY' - _Sample_label $sample_1 - -save_ - - -save_2D_1H-1H_NOESY_14 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-1H NOESY' - _Sample_label $sample_1 - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 310 1 K - pH 5.3 0.1 pH - - stop_ - -save_ - - -save_sample_conditions_2 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 298 1 K - pH 5.3 0.1 pH - - stop_ - -save_ - - -save_sample_conditions_3 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 298 1 K - pH 4 0.1 pH - - stop_ - -save_ - - -save_sample_conditions_4 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 293 1 K - pH 6.5 0.1 pH - - stop_ - -save_ - - -save_sample_conditions_5 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 310 1 K - pH 1.8 0.1 pH - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details -; -The chemical shift of water at 20C has previously been -determined with respect to dioxane at 3.743ppm. -; - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - H2O H 1 protons ppm 4.80 internal direct . internal . 1.0 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# The values other than 1 are used for those atoms with different # -# chemical shifts that cannot be assigned to stereospecific atoms # -# or to specific residues or chains. # -# # -# Index Value Definition # -# # -# 1 Unique (including isolated methyl protons, # -# geminal atoms, and geminal methyl # -# groups with identical chemical shifts) # -# (e.g. ILE HD11, HD12, HD13 protons) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups (e.g. ASP HB2 and HB3 # -# protons, LEU CD1 and CD2 carbons, or # -# LEU HD11, HD12, HD13 and HD21, HD22, # -# HD23 methyl protons) # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. TYR HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. LYS HG and # -# HD protons or TRP HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # -# 6 Intermolecular ambiguities (e.g. ASP 31 CA # -# in monomer 1 and ASP 31 CA in monomer 2 # -# of an asymmetrical homodimer, duplex # -# DNA assignments, or other assignments # -# that may apply to atoms in one or more # -# molecule in the molecular assembly) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Experiment_label - - '2D 1H-1H TOCSY' - '2D 1H-1H NOESY' - '2D 1H-1H COSY' - '2D DQF-COSY' - - stop_ - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name 'non specific lipid transfer protein from peach (Pru p 3)' - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 2 THR H H 8.33 0.03 1 - 2 2 THR HA H 4.88 0.03 1 - 3 2 THR HB H 4.62 0.03 1 - 4 2 THR HG2 H 1.27 0.03 1 - 5 3 CYS H H 9.39 0.03 1 - 6 3 CYS HA H 4.62 0.03 1 - 7 3 CYS HB2 H 3.45 0.03 . - 8 3 CYS HB3 H 2.96 0.03 . - 9 4 GLY H H 8.79 0.03 1 - 10 4 GLY HA2 H 3.96 0.03 . - 11 5 GLN H H 7.71 0.03 1 - 12 5 GLN HA H 4.19 0.03 1 - 13 5 GLN HB2 H 2.45 0.03 . - 14 5 GLN HB3 H 2.41 0.03 . - 15 6 VAL H H 7.65 0.03 1 - 16 6 VAL HA H 3.55 0.03 1 - 17 6 VAL HB H 2.33 0.03 1 - 18 6 VAL HG1 H 1.06 0.03 . - 19 6 VAL HG2 H 0.87 0.03 . - 20 7 SER H H 8.87 0.03 1 - 21 7 SER HA H 3.95 0.03 1 - 22 7 SER HB2 H 3.98 0.03 . - 23 8 SER H H 8.07 0.03 1 - 24 8 SER HA H 4.29 0.03 1 - 25 8 SER HB2 H 3.99 0.03 . - 26 9 SER H H 7.74 0.03 1 - 27 9 SER HA H 4.35 0.03 1 - 28 9 SER HB2 H 3.98 0.03 . - 29 9 SER HB3 H 4.04 0.03 . - 30 10 LEU H H 7.68 0.03 1 - 31 10 LEU HA H 4.47 0.03 1 - 32 11 ALA H H 7.49 0.03 1 - 33 11 ALA HA H 4.30 0.03 1 - 34 11 ALA HB H 1.63 0.03 1 - 35 13 CYS H H 8.67 0.03 1 - 36 13 CYS HA H 4.69 0.03 1 - 37 13 CYS HB2 H 3.33 0.03 . - 38 13 CYS HB3 H 3.24 0.03 . - 39 14 ILE H H 7.89 0.03 1 - 40 14 ILE HA H 3.90 0.03 1 - 41 14 ILE HB H 2.36 0.03 1 - 42 16 TYR H H 7.98 0.03 1 - 43 16 TYR HA H 4.40 0.03 1 - 44 16 TYR HB2 H 3.32 0.03 . - 45 16 TYR HB3 H 3.03 0.03 . - 46 17 VAL H H 8.47 0.03 1 - 47 17 VAL HA H 3.49 0.03 1 - 48 17 VAL HB H 2.31 0.03 1 - 49 17 VAL HG1 H 1.04 0.03 . - 50 17 VAL HG2 H 1.10 0.03 . - 51 18 ARG H H 7.93 0.03 1 - 52 18 ARG HA H 4.54 0.03 1 - 53 18 ARG HB2 H 1.86 0.03 . - 54 18 ARG HB3 H 1.72 0.03 . - 55 19 GLY H H 7.93 0.03 1 - 56 19 GLY HA2 H 4.39 0.03 . - 57 19 GLY HA3 H 3.75 0.03 . - 58 20 GLY H H 8.77 0.03 1 - 59 20 GLY HA2 H 3.21 0.03 . - 60 20 GLY HA3 H 3.98 0.03 . - 61 21 GLY H H 8.38 0.03 1 - 62 21 GLY HA2 H 3.78 0.03 . - 63 21 GLY HA3 H 4.31 0.03 . - 64 22 ALA H H 8.32 0.03 1 - 65 22 ALA HA H 4.36 0.03 1 - 66 22 ALA HB H 1.34 0.03 1 - 67 23 VAL H H 8.38 0.03 1 - 68 23 VAL HA H 3.85 0.03 1 - 69 23 VAL HB H 1.62 0.03 1 - 70 23 VAL HG1 H 0.54 0.03 . - 71 23 VAL HG2 H 0.11 0.03 . - 72 26 ALA H H 8.75 0.03 1 - 73 26 ALA HA H 4.24 0.03 1 - 74 26 ALA HB H 1.49 0.03 1 - 75 27 CYS H H 7.91 0.03 1 - 76 27 CYS HA H 4.48 0.03 1 - 77 27 CYS HB2 H 3.31 0.03 . - 78 27 CYS HB3 H 2.69 0.03 . - 79 28 CYS H H 7.09 0.03 1 - 80 28 CYS HA H 4.68 0.03 1 - 81 28 CYS HB2 H 2.87 0.03 . - 82 28 CYS HB3 H 3.11 0.03 . - 83 29 ASN H H 8.71 0.03 1 - 84 29 ASN HA H 4.43 0.03 1 - 85 29 ASN HB2 H 2.87 0.03 . - 86 29 ASN HB3 H 2.81 0.03 . - 87 30 GLY H H 7.83 0.03 1 - 88 30 GLY HA2 H 4.24 0.03 . - 89 30 GLY HA3 H 3.99 0.03 . - 90 31 ILE H H 8.16 0.03 1 - 91 31 ILE HA H 3.84 0.03 1 - 92 31 ILE HB H 1.94 0.03 1 - 93 32 ARG H H 8.14 0.03 1 - 94 32 ARG HA H 3.91 0.03 1 - 95 33 ASN H H 8.19 0.03 1 - 96 33 ASN HA H 4.48 0.03 1 - 97 33 ASN HB2 H 2.98 0.03 . - 98 33 ASN HB3 H 3.05 0.03 . - 99 34 VAL H H 8.03 0.03 1 - 100 34 VAL HA H 3.51 0.03 1 - 101 34 VAL HB H 2.24 0.03 1 - 102 34 VAL HG1 H 0.94 0.03 . - 103 34 VAL HG2 H 1.16 0.03 . - 104 35 ASN H H 7.83 0.03 1 - 105 35 ASN HA H 4.48 0.03 1 - 106 36 ASN H H 8.28 0.03 1 - 107 36 ASN HA H 4.43 0.03 1 - 108 36 ASN HB2 H 2.89 0.03 . - 109 36 ASN HB3 H 2.95 0.03 . - 110 37 LEU H H 7.89 0.03 1 - 111 37 LEU HA H 4.25 0.03 1 - 112 37 LEU HB2 H 1.87 0.03 . - 113 37 LEU HB3 H 1.51 0.03 . - 114 38 ALA H H 7.39 0.03 1 - 115 38 ALA HA H 4.33 0.03 1 - 116 38 ALA HB H 1.64 0.03 1 - 117 39 ARG H H 8.74 0.03 1 - 118 39 ARG HA H 4.49 0.03 1 - 119 40 THR H H 7.81 0.03 1 - 120 40 THR HA H 4.83 0.03 1 - 121 40 THR HB H 4.54 0.03 1 - 122 41 THR H H 9.17 0.03 1 - 123 41 THR HA H 4.13 0.03 1 - 124 41 THR HB H 4.30 0.03 1 - 125 43 ASP H H 7.29 0.03 1 - 126 43 ASP HA H 4.63 0.03 1 - 127 43 ASP HB2 H 2.83 0.03 . - 128 43 ASP HB3 H 2.64 0.03 . - 129 44 ARG H H 8.56 0.03 1 - 130 44 ARG HA H 4.00 0.03 1 - 131 44 ARG HB2 H 2.06 0.03 . - 132 45 GLN H H 8.41 0.03 1 - 133 45 GLN HA H 3.68 0.03 1 - 134 45 GLN HB2 H 2.05 0.03 . - 135 45 GLN HB3 H 2.63 0.03 . - 136 46 ALA H H 8.07 0.03 1 - 137 46 ALA HA H 4.26 0.03 1 - 138 46 ALA HB H 1.55 0.03 1 - 139 47 ALA H H 8.63 0.03 1 - 140 47 ALA HA H 3.65 0.03 1 - 141 47 ALA HB H 1.37 0.03 1 - 142 48 CYS H H 7.99 0.03 1 - 143 48 CYS HA H 3.67 0.03 1 - 144 48 CYS HB2 H 3.23 0.03 . - 145 48 CYS HB3 H 3.05 0.03 . - 146 49 ASN H H 8.29 0.03 1 - 147 49 ASN HA H 4.43 0.03 1 - 148 49 ASN HB2 H 2.83 0.03 . - 149 49 ASN HB3 H 2.74 0.03 . - 150 50 CYS H H 8.58 0.03 1 - 151 50 CYS HA H 4.49 0.03 1 - 152 50 CYS HB2 H 3.00 0.03 . - 153 51 LEU H H 8.61 0.03 1 - 154 51 LEU HA H 4.02 0.03 1 - 155 51 LEU HB2 H 2.15 0.03 . - 156 51 LEU HB3 H 1.51 0.03 . - 157 52 LYS H H 8.55 0.03 1 - 158 52 LYS HA H 4.04 0.03 1 - 159 53 GLN H H 7.76 0.03 1 - 160 53 GLN HA H 4.18 0.03 1 - 161 53 GLN HB2 H 2.47 0.03 4 - 162 53 GLN HB3 H 2.24 0.03 4 - 163 53 GLN HG2 H 2.56 0.03 4 - 164 56 ALA H H 7.57 0.03 1 - 165 56 ALA HA H 4.37 0.03 1 - 166 56 ALA HB H 1.53 0.03 1 - 167 57 SER H H 7.88 0.03 1 - 168 57 SER HA H 4.53 0.03 1 - 169 57 SER HB2 H 4.00 0.03 . - 170 57 SER HB3 H 3.95 0.03 . - 171 58 VAL H H 7.58 0.03 1 - 172 58 VAL HA H 4.38 0.03 1 - 173 58 VAL HB H 2.02 0.03 1 - 174 58 VAL HG1 H 0.99 0.03 . - 175 58 VAL HG2 H 0.84 0.03 . - 176 60 GLY H H 8.72 0.03 1 - 177 60 GLY HA2 H 4.01 0.03 . - 178 60 GLY HA3 H 3.79 0.03 . - 179 61 VAL H H 7.36 0.03 1 - 180 61 VAL HA H 3.43 0.03 1 - 181 61 VAL HB H 2.16 0.03 1 - 182 61 VAL HG1 H 0.95 0.03 . - 183 61 VAL HG2 H 0.79 0.03 . - 184 62 ASN H H 8.14 0.03 1 - 185 62 ASN HA H 5.20 0.03 1 - 186 62 ASN HB2 H 3.20 0.03 . - 187 62 ASN HB3 H 2.87 0.03 . - 188 64 ASN H H 8.21 0.03 1 - 189 64 ASN HA H 4.55 0.03 1 - 190 64 ASN HB2 H 2.83 0.03 . - 191 64 ASN HB3 H 2.11 0.03 . - 192 65 ASN H H 7.69 0.03 1 - 193 65 ASN HA H 4.56 0.03 1 - 194 65 ASN HB2 H 3.06 0.03 . - 195 65 ASN HB3 H 2.42 0.03 . - 196 66 ALA H H 8.06 0.03 1 - 197 66 ALA HA H 4.02 0.03 1 - 198 66 ALA HB H 1.38 0.03 1 - 199 67 ALA H H 7.64 0.03 1 - 200 67 ALA HA H 4.31 0.03 1 - 201 67 ALA HB H 1.58 0.03 1 - 202 68 ALA H H 7.48 0.03 1 - 203 68 ALA HA H 4.40 0.03 1 - 204 68 ALA HB H 1.63 0.03 1 - 205 69 LEU H H 7.37 0.03 1 - 206 69 LEU HA H 4.04 0.03 1 - 207 71 GLY H H 8.30 0.03 1 - 208 71 GLY HA2 H 3.91 0.03 . - 209 71 GLY HA3 H 3.91 0.03 . - 210 72 LYS H H 8.17 0.03 1 - 211 72 LYS HA H 4.17 0.03 1 - 212 72 LYS HB2 H 1.98 0.03 . - 213 72 LYS HB3 H 1.74 0.03 . - 214 73 CYS H H 7.79 0.03 1 - 215 73 CYS HA H 4.79 0.03 1 - 216 73 CYS HB2 H 2.65 0.03 . - 217 73 CYS HB3 H 3.00 0.03 . - 218 74 GLY H H 7.93 0.03 1 - 219 74 GLY HA2 H 3.90 0.03 . - 220 74 GLY HA3 H 4.00 0.03 . - 221 75 VAL H H 8.06 0.03 1 - 222 75 VAL HA H 4.24 0.03 1 - 223 75 VAL HB H 1.71 0.03 1 - 224 75 VAL HG1 H 0.78 0.03 . - 225 75 VAL HG2 H 0.76 0.03 . - 226 76 SER H H 8.41 0.03 1 - 227 76 SER HA H 4.48 0.03 1 - 228 76 SER HB2 H 3.69 0.03 . - 229 77 ILE H H 7.83 0.03 5 - 230 77 ILE HA H 4.48 0.03 5 - 231 79 TYR H H 6.62 0.03 1 - 232 79 TYR HA H 4.75 0.03 1 - 233 79 TYR HB2 H 3.07 0.03 . - 234 79 TYR HB3 H 2.90 0.03 . - 235 80 LYS H H 8.29 0.03 1 - 236 80 LYS HA H 4.39 0.03 1 - 237 80 LYS HB2 H 1.68 0.03 . - 238 80 LYS HB3 H 1.72 0.03 . - 239 83 ALA H H 8.88 0.03 1 - 240 83 ALA HA H 4.37 0.03 1 - 241 83 ALA HB H 1.45 0.03 1 - 242 84 SER H H 8.13 0.03 5 - 243 84 SER HA H 4.55 0.03 5 - 244 84 SER HB2 H 3.96 0.03 5 - 245 85 THR H H 7.28 0.03 1 - 246 85 THR HA H 3.87 0.03 1 - 247 85 THR HB H 4.08 0.03 1 - 248 85 THR HG2 H 1.18 0.03 1 - 249 86 ASN H H 8.81 0.03 1 - 250 86 ASN HA H 4.88 0.03 1 - 251 86 ASN HB2 H 3.14 0.03 . - 252 86 ASN HB3 H 2.82 0.03 . - 253 87 CYS H H 8.70 0.03 1 - 254 87 CYS HA H 4.88 0.03 1 - 255 87 CYS HB2 H 2.83 0.03 . - 256 88 ALA H H 7.97 0.03 1 - 257 88 ALA HA H 4.16 0.03 1 - 258 88 ALA HB H 1.49 0.03 1 - 259 89 THR H H 7.26 0.03 1 - 260 89 THR HA H 4.33 0.03 1 - 261 89 THR HG2 H 1.18 0.03 1 - 262 90 VAL H H 7.05 0.03 1 - 263 90 VAL HA H 3.89 0.03 1 - 264 90 VAL HB H 2.15 0.03 1 - 265 90 VAL HG1 H 1.05 0.03 . - 266 90 VAL HG2 H 0.96 0.03 . - 267 91 LYS H H 7.89 0.03 1 - 268 91 LYS HA H 4.39 0.03 1 - 269 91 LYS HB2 H 1.87 0.03 . - 270 91 LYS HB3 H 1.72 0.03 . - - stop_ - -save_ - diff --git a/train_model/shifts/bmr16321.str.corr b/train_model/shifts/bmr16321.str.corr deleted file mode 100644 index 0428dcf..0000000 --- a/train_model/shifts/bmr16321.str.corr +++ /dev/null @@ -1,1682 +0,0 @@ -data_16321 - -#Corrected using PDB structure: 1WZVA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 78 V HA 3.48 4.48 -#125 A HA 4.88 3.86 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -# 77 N H 11.48 8.32 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.08 -0.11 -0.28 0.23 -0.17 0.00 -# -#bmr16321.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr16321.str file): -#HA CA CB CO N HN -#N/A -0.20 -0.20 +0.23 -0.17 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 +/-0.10 +/-0.12 +/-0.13 +/-0.29 +/-0.05 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.808 0.975 0.995 0.821 0.822 0.696 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.116 0.605 0.678 0.700 1.652 0.300 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Backbone 1H, 13C and 15N resonance assignments for the E2 conjugating enzyme, UbcH8 -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Serniwka Stephanie A. . - 2 Shaw Gary S. . - - stop_ - - _BMRB_accession_number 16321 - _BMRB_flat_file_name bmr16321.str - _Entry_type new - _Submission_date 2009-05-28 - _Accession_date 2009-05-28 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details . - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 446 - '13C chemical shifts' 460 - '15N chemical shifts' 140 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2009-10-14 original author . - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_Citation - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title '1H, 13C and 15N resonance assignments for the human E2 conjugating enzyme, UbcH7' - _Citation_status published - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID 19636915 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Serniwka Stephanie A. . - 2 Shaw Gary S. . - - stop_ - - _Journal_abbreviation 'Biomol. NMR Assign.' - _Journal_name_full 'Biomolecular NMR assignments' - _Journal_volume 2 - _Journal_issue 1 - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first 21 - _Page_last 23 - _Year 2008 - _Details . - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name UbcH8 - _Enzyme_commission_number 6.3.2.19 - - loop_ - _Mol_system_component_name - _Mol_label - - UbcH8 $UbcH8 - - stop_ - - _System_molecular_weight 17638 - _System_physical_state native - _System_oligomer_state ? - _System_paramagnetic no - _System_thiol_state . - - loop_ - _Biological_function - - 'E2 ubiquitin conjugating enzyme' - - stop_ - - _Database_query_date . - _Details . - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_UbcH8 - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common UbcH8 - _Molecular_mass 17638 - _Mol_thiol_state 'all free' - - loop_ - _Biological_function - - 'E2 ubiquitin conjugating enzyme' - - stop_ - - _Details . - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 152 - _Mol_residue_sequence -; -MASMRVVKELEDLQKKPPPY -LRNLSSDDANVLVWHALLLP -DQPPYHLKAFNLRISFPPEY -PFKPPMIKFTTKIYHPNVDE -NGQICLPIISSENWKPSTKT -SQVLEALNVLVNRPNIREPL -RMDLADLLTQNPELFRKNAE -EFTLRFGVDRPS -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 ALA 3 SER 4 MET 5 ARG - 6 VAL 7 VAL 8 LYS 9 GLU 10 LEU - 11 GLU 12 ASP 13 LEU 14 GLN 15 LYS - 16 LYS 17 PRO 18 PRO 19 PRO 20 TYR - 21 LEU 22 ARG 23 ASN 24 LEU 25 SER - 26 SER 27 ASP 28 ASP 29 ALA 30 ASN - 31 VAL 32 LEU 33 VAL 34 TRP 35 HIS - 36 ALA 37 LEU 38 LEU 39 LEU 40 PRO - 41 ASP 42 GLN 43 PRO 44 PRO 45 TYR - 46 HIS 47 LEU 48 LYS 49 ALA 50 PHE - 51 ASN 52 LEU 53 ARG 54 ILE 55 SER - 56 PHE 57 PRO 58 PRO 59 GLU 60 TYR - 61 PRO 62 PHE 63 LYS 64 PRO 65 PRO - 66 MET 67 ILE 68 LYS 69 PHE 70 THR - 71 THR 72 LYS 73 ILE 74 TYR 75 HIS - 76 PRO 77 ASN 78 VAL 79 ASP 80 GLU - 81 ASN 82 GLY 83 GLN 84 ILE 85 CYS - 86 LEU 87 PRO 88 ILE 89 ILE 90 SER - 91 SER 92 GLU 93 ASN 94 TRP 95 LYS - 96 PRO 97 SER 98 THR 99 LYS 100 THR - 101 SER 102 GLN 103 VAL 104 LEU 105 GLU - 106 ALA 107 LEU 108 ASN 109 VAL 110 LEU - 111 VAL 112 ASN 113 ARG 114 PRO 115 ASN - 116 ILE 117 ARG 118 GLU 119 PRO 120 LEU - 121 ARG 122 MET 123 ASP 124 LEU 125 ALA - 126 ASP 127 LEU 128 LEU 129 THR 130 GLN - 131 ASN 132 PRO 133 GLU 134 LEU 135 PHE - 136 ARG 137 LYS 138 ASN 139 ALA 140 GLU - 141 GLU 142 PHE 143 THR 144 LEU 145 ARG - 146 PHE 147 GLY 148 VAL 149 ASP 150 ARG - 151 PRO 152 SER - - stop_ - - _Sequence_homology_query_date . - _Sequence_homology_query_revised_last_date . - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - SWS O14933 UB2L6_HUMAN . . . . . - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - _Gene_mnemonic - - $UbcH8 Human 9606 Eukaryota Metazoa Homo sapiens UBE2L6 - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $UbcH8 'recombinant technology' . Escherichia coli BL21(DE3) p11 - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_UbcH8 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $UbcH8 0.5 mM '[U-100% 13C; U-100% 15N]' - 'sodium phosphate' 20 mM 'natural abundance' - EDTA 1 mM 'natural abundance' - DTT 1 mM 'natural abundance' - 'sodium chloride' 150 mM 'natural abundance' - Arginine 50 mM 'natural abundance' - 'Glutamic Acid' 50 mM 'natural abundance' - H2O 90 % 'natural abundance' - D2O 10 % 'natural abundance' - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_NMRView - _Saveframe_category software - - _Name NMRView - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Johnson, One Moon Scientific' . . - - stop_ - - loop_ - _Task - - 'chemical shift assignment' - - stop_ - - _Details . - -save_ - - -save_NMRPipe - _Saveframe_category software - - _Name NMRPipe - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . - - stop_ - - loop_ - _Task - - processing - - stop_ - - _Details . - -save_ - - -save_VNMRJ - _Saveframe_category software - - _Name VNMRJ - _Version 2.1B - - loop_ - _Vendor - _Address - _Electronic_address - - Varian . . - - stop_ - - loop_ - _Task - - collection - - stop_ - - _Details . - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model INOVA - _Field_strength 600 - _Details . - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_2D_1H-15N_HSQC_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $sample_UbcH8 - -save_ - - -save_3D_CBCA(CO)NH_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D CBCA(CO)NH' - _Sample_label $sample_UbcH8 - -save_ - - -save_3D_HNCACB_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCACB' - _Sample_label $sample_UbcH8 - -save_ - - -save_3D_HNCO_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCO' - _Sample_label $sample_UbcH8 - -save_ - - -save_3D_C(CO)NH_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D C(CO)NH' - _Sample_label $sample_UbcH8 - -save_ - - -save_3D_H(CCO)NH_6 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D H(CCO)NH' - _Sample_label $sample_UbcH8 - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_for_UbcH8 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 298 . K - pH 7.4 . pH - pressure 1 . atm - 'ionic strength' 150 . mM - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_Chemical_Shift_Reference_for_UbcH8 - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 - DSS C 13 'methyl protons' ppm 0.00 n/a indirect . . . 0.251449530 - DSS N 15 'methyl protons' ppm 0.00 n/a indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# The values other than 1 are used for those atoms with different # -# chemical shifts that cannot be assigned to stereospecific atoms # -# or to specific residues or chains. # -# # -# Index Value Definition # -# # -# 1 Unique (including isolated methyl protons, # -# geminal atoms, and geminal methyl # -# groups with identical chemical shifts) # -# (e.g. ILE HD11, HD12, HD13 protons) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups (e.g. ASP HB2 and HB3 # -# protons, LEU CD1 and CD2 carbons, or # -# LEU HD11, HD12, HD13 and HD21, HD22, # -# HD23 methyl protons) # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. TYR HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. LYS HG and # -# HD protons or TRP HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # -# 6 Intermolecular ambiguities (e.g. ASP 31 CA # -# in monomer 1 and ASP 31 CA in monomer 2 # -# of an asymmetrical homodimer, duplex # -# DNA assignments, or other assignments # -# that may apply to atoms in one or more # -# molecule in the molecular assembly) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### -save_Assigned_Chemical_Shifts_for_UbcH8 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Software_label - - $NMRView - - stop_ - - loop_ - _Experiment_label - - '2D 1H-15N HSQC' - '3D CBCA(CO)NH' - '3D HNCACB' - '3D HNCO' - '3D C(CO)NH' - '3D H(CCO)NH' - - stop_ - - loop_ - _Sample_label - - $sample_UbcH8 - - stop_ - - _Sample_conditions_label $sample_conditions_for_UbcH8 - _Chem_shift_reference_set_label $Chemical_Shift_Reference_for_UbcH8 - _Mol_system_component_name UbcH8 - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 MET HA H 4.42 . 1 - 2 1 MET HB2 H 2.61 . 2 - 3 1 MET C C 177.36 . 1 - 4 1 MET CA C 56.63 . 1 - 5 1 MET CB C 32.56 . 1 - 6 2 ALA H H 8.73 . 1 - 7 2 ALA HB H 1.61 . 1 - 8 2 ALA C C 179.06 . 1 - 9 2 ALA CA C 54.73 . 1 - 10 2 ALA CB C 19.70 . 1 - 11 2 ALA N N 125.03 . 1 - 12 3 SER H H 8.25 . 1 - 13 3 SER HB2 H 4.02 . 2 - 14 3 SER C C 176.73 . 1 - 15 3 SER CA C 60.99 . 1 - 16 3 SER CB C 62.38 . 1 - 17 3 SER N N 111.71 . 1 - 18 4 MET H H 8.84 . 1 - 19 4 MET CA C 58.52 . 1 - 20 4 MET CB C 29.28 . 1 - 21 4 MET N N 118.44 . 1 - 22 5 ARG HA H 4.22 . 1 - 23 5 ARG HD2 H 2.92 . 2 - 24 5 ARG C C 178.23 . 1 - 25 5 ARG CA C 58.65 . 1 - 26 5 ARG CB C 31.73 . 1 - 27 6 VAL H H 8.18 . 1 - 28 6 VAL HA H 3.35 . 1 - 29 6 VAL HB H 1.89 . 1 - 30 6 VAL HG1 H 1.10 . 4 - 31 6 VAL C C 177.92 . 1 - 32 6 VAL CA C 67.08 . 1 - 33 6 VAL CG1 C 22.04 . 2 - 34 6 VAL N N 118.81 . 1 - 35 7 VAL H H 8.01 . 1 - 36 7 VAL HA H 3.69 . 1 - 37 7 VAL HG1 H 1.04 . 4 - 38 7 VAL C C 178.24 . 1 - 39 7 VAL CA C 66.58 . 1 - 40 7 VAL CB C 31.74 . 1 - 41 7 VAL CG1 C 23.03 . 2 - 42 7 VAL CG2 C 20.98 . 2 - 43 7 VAL N N 117.92 . 1 - 44 8 LYS H H 7.35 . 1 - 45 8 LYS HA H 4.20 . 1 - 46 8 LYS C C 179.08 . 1 - 47 8 LYS CA C 58.51 . 1 - 48 8 LYS CB C 31.88 . 1 - 49 8 LYS N N 119.95 . 1 - 50 9 GLU H H 8.42 . 1 - 51 9 GLU HA H 4.18 . 1 - 52 9 GLU C C 180.03 . 1 - 53 9 GLU CA C 60.32 . 1 - 54 9 GLU CB C 30.59 . 1 - 55 9 GLU N N 118.36 . 1 - 56 10 LEU H H 8.54 . 1 - 57 10 LEU HA H 3.93 . 1 - 58 10 LEU HB2 H 1.30 . 2 - 59 10 LEU C C 178.16 . 1 - 60 10 LEU CA C 57.58 . 1 - 61 10 LEU CB C 39.88 . 1 - 62 10 LEU N N 121.00 . 1 - 63 11 GLU H H 8.11 . 1 - 64 11 GLU HB2 H 2.16 . 2 - 65 11 GLU HB3 H 2.51 . 2 - 66 11 GLU C C 179.80 . 1 - 67 11 GLU CA C 59.34 . 1 - 68 11 GLU CB C 29.49 . 1 - 69 11 GLU N N 118.31 . 1 - 70 12 ASP H H 8.10 . 1 - 71 12 ASP HB2 H 2.77 . 2 - 72 12 ASP C C 179.53 . 1 - 73 12 ASP CA C 57.38 . 1 - 74 12 ASP CB C 40.48 . 1 - 75 12 ASP N N 118.31 . 1 - 76 13 LEU H H 7.66 . 1 - 77 13 LEU HB2 H 1.77 . 2 - 78 13 LEU HD1 H 0.92 . 4 - 79 13 LEU HD2 H 1.12 . 4 - 80 13 LEU C C 178.10 . 1 - 81 13 LEU CA C 57.40 . 1 - 82 13 LEU CB C 43.05 . 1 - 83 13 LEU CD1 C 24.20 . 2 - 84 13 LEU N N 121.22 . 1 - 85 14 GLN H H 8.35 . 1 - 86 14 GLN HA H 3.86 . 1 - 87 14 GLN HB2 H 1.99 . 2 - 88 14 GLN HE21 H 7.77 . 2 - 89 14 GLN HE22 H 6.84 . 2 - 90 14 GLN C C 179.24 . 1 - 91 14 GLN CA C 58.09 . 1 - 92 14 GLN CB C 28.72 . 1 - 93 14 GLN CG C 34.61 . 1 - 94 14 GLN N N 114.39 . 1 - 95 14 GLN NE2 N 111.05 . 1 - 96 15 LYS H H 7.72 . 1 - 97 15 LYS HA H 4.09 . 1 - 98 15 LYS HD2 H 1.67 . 2 - 99 15 LYS C C 177.47 . 1 - 100 15 LYS CA C 58.19 . 1 - 101 15 LYS CB C 33.03 . 1 - 102 15 LYS N N 117.37 . 1 - 103 16 LYS H H 7.16 . 1 - 104 16 LYS CA C 53.40 . 1 - 105 16 LYS CB C 32.71 . 1 - 106 16 LYS N N 117.77 . 1 - 107 19 PRO HB2 H 2.15 . 2 - 108 19 PRO C C 176.46 . 1 - 109 19 PRO CA C 64.64 . 1 - 110 19 PRO CB C 31.61 . 1 - 111 20 TYR H H 5.95 . 1 - 112 20 TYR HB2 H 2.85 . 2 - 113 20 TYR HB3 H 3.53 . 2 - 114 20 TYR C C 173.98 . 1 - 115 20 TYR CA C 54.69 . 1 - 116 20 TYR CB C 37.59 . 1 - 117 20 TYR N N 108.74 . 1 - 118 21 LEU H H 7.37 . 1 - 119 21 LEU HB2 H 1.18 . 2 - 120 21 LEU HB3 H 1.49 . 2 - 121 21 LEU HD1 H 0.86 . 4 - 122 21 LEU C C 176.62 . 1 - 123 21 LEU CA C 53.01 . 1 - 124 21 LEU CB C 46.79 . 1 - 125 21 LEU CD1 C 25.49 . 2 - 126 21 LEU N N 123.01 . 1 - 127 22 ARG H H 9.11 . 1 - 128 22 ARG HA H 4.76 . 1 - 129 22 ARG C C 174.76 . 1 - 130 22 ARG CA C 52.61 . 1 - 131 22 ARG CB C 34.11 . 1 - 132 22 ARG N N 120.41 . 1 - 133 23 ASN H H 9.00 . 1 - 134 23 ASN HB2 H 2.78 . 2 - 135 23 ASN HB3 H 2.98 . 2 - 136 23 ASN HD21 H 7.34 . 2 - 137 23 ASN HD22 H 6.84 . 2 - 138 23 ASN C C 174.44 . 1 - 139 23 ASN CA C 53.03 . 1 - 140 23 ASN CB C 36.19 . 1 - 141 23 ASN N N 116.19 . 1 - 142 23 ASN ND2 N 110.52 . 1 - 143 24 LEU H H 7.97 . 1 - 144 24 LEU HA H 4.94 . 1 - 145 24 LEU HB2 H 1.60 . 2 - 146 24 LEU HD1 H 0.56 . 4 - 147 24 LEU HD2 H 0.71 . 4 - 148 24 LEU C C 177.59 . 1 - 149 24 LEU CA C 55.51 . 1 - 150 24 LEU CB C 41.72 . 1 - 151 24 LEU CD1 C 23.54 . 2 - 152 24 LEU CG C 27.26 . 1 - 153 24 LEU N N 119.45 . 1 - 154 25 SER H H 9.16 . 1 - 155 25 SER HB2 H 3.74 . 2 - 156 25 SER C C 172.70 . 1 - 157 25 SER CA C 57.29 . 1 - 158 25 SER CB C 65.77 . 1 - 159 25 SER N N 122.08 . 1 - 160 26 SER H H 8.40 . 1 - 161 26 SER HB2 H 3.83 . 2 - 162 26 SER C C 175.45 . 1 - 163 26 SER CA C 57.14 . 1 - 164 26 SER CB C 65.31 . 1 - 165 26 SER N N 115.43 . 1 - 166 27 ASP H H 8.71 . 1 - 167 27 ASP HA H 4.68 . 1 - 168 27 ASP HB2 H 2.59 . 2 - 169 27 ASP HB3 H 3.26 . 2 - 170 27 ASP CA C 54.41 . 1 - 171 27 ASP CB C 42.19 . 1 - 172 27 ASP N N 124.27 . 1 - 173 28 ASP H H 8.72 . 1 - 174 28 ASP HB2 H 2.68 . 2 - 175 28 ASP C C 176.74 . 1 - 176 28 ASP CA C 56.65 . 1 - 177 28 ASP CB C 40.81 . 1 - 178 28 ASP N N 125.01 . 1 - 179 29 ALA H H 8.58 . 1 - 180 29 ALA HB H 1.41 . 1 - 181 29 ALA C C 177.70 . 1 - 182 29 ALA CA C 52.21 . 1 - 183 29 ALA CB C 19.37 . 1 - 184 29 ALA N N 120.71 . 1 - 185 30 ASN H H 7.76 . 1 - 186 30 ASN HA H 4.80 . 1 - 187 30 ASN C C 174.43 . 1 - 188 30 ASN CA C 52.36 . 1 - 189 30 ASN CB C 38.74 . 1 - 190 30 ASN N N 116.42 . 1 - 191 31 VAL H H 8.28 . 1 - 192 31 VAL HB H 2.26 . 1 - 193 31 VAL HG1 H 1.02 . 4 - 194 31 VAL C C 174.25 . 1 - 195 31 VAL CA C 62.51 . 1 - 196 31 VAL CB C 31.64 . 1 - 197 31 VAL CG1 C 20.39 . 2 - 198 31 VAL N N 120.38 . 1 - 199 32 LEU H H 7.66 . 1 - 200 32 LEU HA H 4.33 . 1 - 201 32 LEU HD1 H 0.64 . 4 - 202 32 LEU HD2 H 0.92 . 4 - 203 32 LEU C C 175.78 . 1 - 204 32 LEU CA C 54.36 . 1 - 205 32 LEU CB C 39.34 . 1 - 206 32 LEU CD1 C 25.00 . 2 - 207 32 LEU N N 114.32 . 1 - 208 33 VAL H H 7.65 . 1 - 209 33 VAL C C 174.79 . 1 - 210 33 VAL CA C 61.63 . 1 - 211 33 VAL CB C 34.67 . 1 - 212 33 VAL CG1 C 21.56 . 2 - 213 33 VAL N N 119.85 . 1 - 214 34 TRP H H 9.66 . 1 - 215 34 TRP C C 175.73 . 1 - 216 34 TRP CA C 52.47 . 1 - 217 34 TRP CB C 33.29 . 1 - 218 34 TRP N N 125.21 . 1 - 219 35 HIS H H 9.08 . 1 - 220 35 HIS HB2 H 2.99 . 2 - 221 35 HIS C C 173.94 . 1 - 222 35 HIS CA C 54.20 . 1 - 223 35 HIS CB C 32.83 . 1 - 224 35 HIS N N 117.98 . 1 - 225 36 ALA H H 8.24 . 1 - 226 36 ALA HB H 1.32 . 1 - 227 36 ALA C C 174.36 . 1 - 228 36 ALA CA C 51.46 . 1 - 229 36 ALA CB C 23.35 . 1 - 230 36 ALA N N 118.70 . 1 - 231 37 LEU H H 8.72 . 1 - 232 37 LEU HD1 H 0.74 . 4 - 233 37 LEU HD2 H 1.48 . 4 - 234 37 LEU C C 174.95 . 1 - 235 37 LEU CA C 53.63 . 1 - 236 37 LEU CB C 44.89 . 1 - 237 37 LEU CD1 C 24.68 . 2 - 238 37 LEU N N 119.17 . 1 - 239 38 LEU H H 9.51 . 1 - 240 38 LEU HB2 H 1.85 . 2 - 241 38 LEU HD1 H 0.55 . 4 - 242 38 LEU C C 176.77 . 1 - 243 38 LEU CA C 53.57 . 1 - 244 38 LEU CB C 44.92 . 1 - 245 38 LEU CD1 C 27.20 . 2 - 246 38 LEU N N 124.97 . 1 - 247 39 LEU H H 9.40 . 1 - 248 39 LEU CA C 53.69 . 1 - 249 39 LEU N N 130.07 . 1 - 250 40 PRO C C 176.61 . 1 - 251 40 PRO CA C 63.02 . 1 - 252 40 PRO CB C 33.23 . 1 - 253 41 ASP H H 9.02 . 1 - 254 41 ASP HA H 5.16 . 1 - 255 41 ASP HB2 H 2.72 . 2 - 256 41 ASP HB3 H 2.87 . 2 - 257 41 ASP C C 176.39 . 1 - 258 41 ASP CA C 53.77 . 1 - 259 41 ASP CB C 43.16 . 1 - 260 41 ASP N N 120.25 . 1 - 261 42 GLN H H 7.68 . 1 - 262 42 GLN CA C 52.24 . 1 - 263 42 GLN CB C 30.19 . 1 - 264 42 GLN N N 120.11 . 1 - 265 44 PRO C C 175.01 . 1 - 266 44 PRO CA C 64.19 . 1 - 267 44 PRO CB C 33.70 . 1 - 268 45 TYR H H 7.81 . 1 - 269 45 TYR HB2 H 2.89 . 2 - 270 45 TYR HB3 H 3.37 . 2 - 271 45 TYR C C 175.06 . 1 - 272 45 TYR CA C 59.61 . 1 - 273 45 TYR CB C 38.02 . 1 - 274 45 TYR N N 122.84 . 1 - 275 46 HIS H H 8.28 . 1 - 276 46 HIS HB2 H 3.68 . 2 - 277 46 HIS C C 175.79 . 1 - 278 46 HIS CA C 56.64 . 1 - 279 46 HIS CB C 30.10 . 1 - 280 46 HIS N N 114.06 . 1 - 281 47 LEU H H 7.31 . 1 - 282 47 LEU HG H 1.37 . 1 - 283 47 LEU C C 178.66 . 1 - 284 47 LEU CA C 55.93 . 1 - 285 47 LEU CB C 43.40 . 1 - 286 47 LEU CG C 25.25 . 1 - 287 47 LEU N N 119.06 . 1 - 288 48 LYS H H 7.61 . 1 - 289 48 LYS HD2 H 0.83 . 2 - 290 48 LYS HG2 H 1.47 . 2 - 291 48 LYS C C 172.22 . 1 - 292 48 LYS CA C 52.83 . 1 - 293 48 LYS CB C 36.96 . 1 - 294 48 LYS N N 115.69 . 1 - 295 49 ALA H H 9.11 . 1 - 296 49 ALA HB H 1.21 . 1 - 297 49 ALA C C 175.04 . 1 - 298 49 ALA CA C 49.73 . 1 - 299 49 ALA CB C 23.35 . 1 - 300 49 ALA N N 120.99 . 1 - 301 50 PHE H H 8.54 . 1 - 302 50 PHE HB2 H 2.88 . 2 - 303 50 PHE HB3 H 3.18 . 2 - 304 50 PHE C C 174.78 . 1 - 305 50 PHE CA C 57.33 . 1 - 306 50 PHE CB C 43.85 . 1 - 307 50 PHE N N 114.29 . 1 - 308 51 ASN H H 9.53 . 1 - 309 51 ASN HA H 5.25 . 1 - 310 51 ASN HB2 H 2.75 . 2 - 311 51 ASN C C 174.88 . 1 - 312 51 ASN CA C 54.68 . 1 - 313 51 ASN CB C 40.06 . 1 - 314 51 ASN N N 122.80 . 1 - 315 52 LEU H H 9.28 . 1 - 316 52 LEU HA H 5.03 . 1 - 317 52 LEU HB2 H 1.03 . 2 - 318 52 LEU HD1 H 0.09 . 4 - 319 52 LEU C C 175.89 . 1 - 320 52 LEU CA C 53.28 . 1 - 321 52 LEU CB C 46.36 . 1 - 322 52 LEU CD1 C 24.11 . 2 - 323 52 LEU CG C 25.68 . 1 - 324 52 LEU N N 121.74 . 1 - 325 53 ARG H H 9.01 . 1 - 326 53 ARG HD2 H 3.07 . 2 - 327 53 ARG C C 175.16 . 1 - 328 53 ARG CA C 54.82 . 1 - 329 53 ARG CB C 33.78 . 1 - 330 53 ARG N N 122.59 . 1 - 331 54 ILE H H 9.08 . 1 - 332 54 ILE HG12 H 1.39 . 9 - 333 54 ILE HG2 H -0.09 . 4 - 334 54 ILE C C 173.56 . 1 - 335 54 ILE CA C 59.90 . 1 - 336 54 ILE CB C 39.96 . 1 - 337 54 ILE CD1 C 14.72 . 1 - 338 54 ILE CG1 C 27.71 . 1 - 339 54 ILE CG2 C 17.42 . 1 - 340 54 ILE N N 129.54 . 1 - 341 55 SER H H 8.85 . 1 - 342 55 SER HB2 H 3.56 . 2 - 343 55 SER C C 173.10 . 1 - 344 55 SER CA C 55.58 . 1 - 345 55 SER CB C 64.67 . 1 - 346 55 SER N N 119.61 . 1 - 347 56 PHE H H 8.92 . 1 - 348 56 PHE CA C 55.29 . 1 - 349 56 PHE CB C 39.32 . 1 - 350 56 PHE N N 124.74 . 1 - 351 58 PRO HB2 H 2.17 . 2 - 352 58 PRO C C 177.85 . 1 - 353 58 PRO CA C 64.81 . 1 - 354 58 PRO CB C 31.39 . 1 - 355 59 GLU H H 8.48 . 1 - 356 59 GLU HA H 4.36 . 1 - 357 59 GLU C C 177.07 . 1 - 358 59 GLU CA C 56.91 . 1 - 359 59 GLU CB C 29.25 . 1 - 360 59 GLU N N 111.98 . 1 - 361 60 TYR H H 8.23 . 1 - 362 60 TYR CA C 57.86 . 1 - 363 60 TYR CB C 39.26 . 1 - 364 60 TYR N N 123.60 . 1 - 365 61 PRO C C 175.27 . 1 - 366 61 PRO CA C 63.59 . 1 - 367 61 PRO CB C 32.87 . 1 - 368 62 PHE H H 9.35 . 1 - 369 62 PHE HB2 H 3.12 . 2 - 370 62 PHE HB3 H 3.39 . 2 - 371 62 PHE C C 175.94 . 1 - 372 62 PHE CA C 60.54 . 1 - 373 62 PHE CB C 37.85 . 1 - 374 62 PHE N N 125.79 . 1 - 375 63 LYS H H 7.05 . 1 - 376 63 LYS CA C 52.74 . 1 - 377 63 LYS CB C 35.70 . 1 - 378 63 LYS N N 117.51 . 1 - 379 65 PRO HA H 4.23 . 1 - 380 65 PRO C C 174.53 . 1 - 381 65 PRO CA C 61.42 . 1 - 382 65 PRO CB C 31.64 . 1 - 383 66 MET H H 8.32 . 1 - 384 66 MET HA H 4.47 . 1 - 385 66 MET HB2 H 2.34 . 2 - 386 66 MET C C 175.02 . 1 - 387 66 MET CA C 53.98 . 1 - 388 66 MET CB C 34.60 . 1 - 389 66 MET N N 117.16 . 1 - 390 67 ILE H H 8.32 . 1 - 391 67 ILE HA H 4.70 . 1 - 392 67 ILE HG12 H 1.20 . 9 - 393 67 ILE HG2 H 0.46 . 4 - 394 67 ILE C C 173.49 . 1 - 395 67 ILE CA C 59.67 . 1 - 396 67 ILE CB C 40.37 . 1 - 397 67 ILE CD1 C 13.71 . 1 - 398 67 ILE CG1 C 27.29 . 1 - 399 67 ILE CG2 C 16.98 . 1 - 400 67 ILE N N 123.08 . 1 - 401 68 LYS H H 8.44 . 1 - 402 68 LYS HB2 H 1.57 . 2 - 403 68 LYS HG2 H 1.27 . 2 - 404 68 LYS C C 175.99 . 1 - 405 68 LYS CA C 54.19 . 1 - 406 68 LYS CB C 36.59 . 1 - 407 68 LYS N N 123.67 . 1 - 408 69 PHE H H 9.58 . 1 - 409 69 PHE HB2 H 2.97 . 2 - 410 69 PHE HB3 H 3.59 . 2 - 411 69 PHE C C 177.64 . 1 - 412 69 PHE CA C 59.01 . 1 - 413 69 PHE CB C 39.76 . 1 - 414 69 PHE N N 122.66 . 1 - 415 70 THR H H 8.93 . 1 - 416 70 THR HA H 4.48 . 1 - 417 70 THR HG2 H 1.12 . 1 - 418 70 THR C C 175.69 . 1 - 419 70 THR CA C 61.78 . 1 - 420 70 THR CB C 67.17 . 1 - 421 70 THR N N 114.41 . 1 - 422 71 THR H H 7.49 . 1 - 423 71 THR HB H 3.76 . 1 - 424 71 THR C C 174.22 . 1 - 425 71 THR CA C 61.89 . 1 - 426 71 THR CB C 71.07 . 1 - 427 71 THR N N 121.82 . 1 - 428 72 LYS H H 8.85 . 1 - 429 72 LYS HA H 4.22 . 1 - 430 72 LYS HG2 H 1.33 . 2 - 431 72 LYS C C 175.23 . 1 - 432 72 LYS CA C 57.82 . 1 - 433 72 LYS CB C 32.90 . 1 - 434 72 LYS N N 126.47 . 1 - 435 73 ILE H H 7.97 . 1 - 436 73 ILE C C 171.91 . 1 - 437 73 ILE CA C 59.30 . 1 - 438 73 ILE CB C 40.97 . 1 - 439 73 ILE N N 119.48 . 1 - 440 74 TYR H H 8.63 . 1 - 441 74 TYR HB2 H 3.14 . 2 - 442 74 TYR C C 172.77 . 1 - 443 74 TYR CA C 56.94 . 1 - 444 74 TYR CB C 37.77 . 1 - 445 74 TYR N N 132.04 . 1 - 446 75 HIS H H 8.95 . 1 - 447 75 HIS CA C 55.02 . 1 - 448 75 HIS CB C 36.07 . 1 - 449 75 HIS N N 129.03 . 1 - 450 76 PRO HA H 4.32 . 1 - 451 76 PRO HG2 H 1.58 . 2 - 452 76 PRO C C 177.18 . 1 - 453 76 PRO CA C 64.46 . 1 - 454 76 PRO CB C 32.03 . 1 - 455 77 ASN H H 11.48 . 1 - 456 77 ASN HB2 H 2.42 . 2 - 457 77 ASN HB3 H 3.39 . 2 - 458 77 ASN C C 171.12 . 1 - 459 77 ASN CA C 54.49 . 1 - 460 77 ASN CB C 40.56 . 1 - 461 77 ASN N N 118.78 . 1 - 462 78 VAL H H 7.50 . 1 - 463 78 VAL HA H 3.56 . 1 - 464 78 VAL C C 176.16 . 1 - 465 78 VAL CA C 60.39 . 1 - 466 78 VAL CB C 35.14 . 1 - 467 78 VAL CG1 C 20.20 . 2 - 468 78 VAL N N 119.18 . 1 - 469 79 ASP H H 8.92 . 1 - 470 79 ASP HB2 H 2.59 . 2 - 471 79 ASP C C 178.18 . 1 - 472 79 ASP CA C 52.86 . 1 - 473 79 ASP CB C 41.08 . 1 - 474 79 ASP N N 125.47 . 1 - 475 80 GLU H H 9.25 . 1 - 476 80 GLU HA H 4.12 . 1 - 477 80 GLU HB2 H 2.21 . 2 - 478 80 GLU C C 176.81 . 1 - 479 80 GLU CA C 59.15 . 1 - 480 80 GLU CB C 29.60 . 1 - 481 80 GLU N N 117.07 . 1 - 482 81 ASN H H 8.39 . 1 - 483 81 ASN HA H 4.88 . 1 - 484 81 ASN HB2 H 2.91 . 2 - 485 81 ASN HD21 H 7.83 . 2 - 486 81 ASN HD22 H 6.99 . 2 - 487 81 ASN C C 175.61 . 1 - 488 81 ASN CA C 52.79 . 1 - 489 81 ASN CB C 39.45 . 1 - 490 81 ASN N N 116.21 . 1 - 491 81 ASN ND2 N 114.65 . 1 - 492 82 GLY H H 8.14 . 1 - 493 82 GLY HA2 H 3.64 . 2 - 494 82 GLY HA3 H 4.79 . 2 - 495 82 GLY C C 174.59 . 1 - 496 82 GLY CA C 46.20 . 1 - 497 82 GLY N N 108.66 . 1 - 498 83 GLN H H 8.41 . 1 - 499 83 GLN HA H 4.50 . 1 - 500 83 GLN HE21 H 7.60 . 2 - 501 83 GLN HE22 H 6.90 . 2 - 502 83 GLN HG2 H 2.43 . 2 - 503 83 GLN C C 174.82 . 1 - 504 83 GLN CA C 55.61 . 1 - 505 83 GLN CB C 28.72 . 1 - 506 83 GLN CG C 32.94 . 1 - 507 83 GLN N N 119.69 . 1 - 508 83 GLN NE2 N 113.98 . 1 - 509 84 ILE H H 8.43 . 1 - 510 84 ILE HB H 1.60 . 1 - 511 84 ILE HG2 H 0.90 . 4 - 512 84 ILE C C 175.58 . 1 - 513 84 ILE CA C 59.26 . 1 - 514 84 ILE CB C 42.35 . 1 - 515 84 ILE CD1 C 14.97 . 1 - 516 84 ILE CG1 C 26.59 . 1 - 517 84 ILE CG2 C 17.80 . 1 - 518 84 ILE N N 116.17 . 1 - 519 85 CYS H H 8.61 . 1 - 520 85 CYS HB2 H 2.77 . 2 - 521 85 CYS C C 172.76 . 1 - 522 85 CYS CA C 57.45 . 1 - 523 85 CYS CB C 26.83 . 1 - 524 85 CYS N N 125.49 . 1 - 525 86 LEU H H 7.80 . 1 - 526 86 LEU CA C 51.14 . 1 - 527 86 LEU CB C 44.64 . 1 - 528 86 LEU N N 126.61 . 1 - 529 87 PRO C C 179.44 . 1 - 530 87 PRO CA C 66.31 . 1 - 531 87 PRO CB C 31.41 . 1 - 532 88 ILE H H 8.05 . 1 - 533 88 ILE HA H 4.21 . 1 - 534 88 ILE HG12 H 1.04 . 9 - 535 88 ILE C C 174.87 . 1 - 536 88 ILE CA C 64.10 . 1 - 537 88 ILE CB C 37.89 . 1 - 538 88 ILE CD1 C 13.83 . 1 - 539 88 ILE N N 115.25 . 1 - 540 89 ILE H H 7.34 . 1 - 541 89 ILE HG2 H 0.93 . 4 - 542 89 ILE C C 175.42 . 1 - 543 89 ILE CA C 60.32 . 1 - 544 89 ILE CB C 37.22 . 1 - 545 89 ILE CG2 C 20.47 . 1 - 546 89 ILE N N 108.07 . 1 - 547 90 SER H H 7.88 . 1 - 548 90 SER C C 177.01 . 1 - 549 90 SER CA C 58.08 . 1 - 550 90 SER CB C 64.06 . 1 - 551 90 SER N N 118.33 . 1 - 552 91 SER H H 10.07 . 1 - 553 91 SER HB2 H 4.01 . 2 - 554 91 SER C C 177.40 . 1 - 555 91 SER CA C 61.25 . 1 - 556 91 SER N N 118.15 . 1 - 557 92 GLU H H 7.40 . 1 - 558 92 GLU HA H 4.20 . 1 - 559 92 GLU HG2 H 2.27 . 2 - 560 92 GLU C C 177.12 . 1 - 561 92 GLU CA C 58.48 . 1 - 562 92 GLU CB C 29.16 . 1 - 563 92 GLU N N 122.49 . 1 - 564 93 ASN H H 7.48 . 1 - 565 93 ASN HA H 4.88 . 1 - 566 93 ASN HB2 H 2.81 . 2 - 567 93 ASN HB3 H 2.96 . 2 - 568 93 ASN C C 176.31 . 1 - 569 93 ASN CA C 52.85 . 1 - 570 93 ASN CB C 40.36 . 1 - 571 93 ASN N N 114.54 . 1 - 572 94 TRP H H 8.13 . 1 - 573 94 TRP HB2 H 3.15 . 2 - 574 94 TRP C C 175.49 . 1 - 575 94 TRP CA C 58.34 . 1 - 576 94 TRP CB C 29.61 . 1 - 577 94 TRP N N 122.08 . 1 - 578 95 LYS H H 6.44 . 1 - 579 95 LYS CA C 51.81 . 1 - 580 95 LYS CB C 34.30 . 1 - 581 95 LYS N N 125.68 . 1 - 582 96 PRO HG2 H 1.68 . 2 - 583 96 PRO C C 175.68 . 1 - 584 96 PRO CA C 63.93 . 1 - 585 96 PRO CB C 31.79 . 1 - 586 97 SER H H 6.93 . 1 - 587 97 SER HB2 H 3.65 . 2 - 588 97 SER HB3 H 4.01 . 2 - 589 97 SER C C 175.36 . 1 - 590 97 SER CA C 57.76 . 1 - 591 97 SER CB C 62.72 . 1 - 592 97 SER N N 107.28 . 1 - 593 98 THR H H 7.57 . 1 - 594 98 THR HG2 H 1.15 . 1 - 595 98 THR C C 172.63 . 1 - 596 98 THR CA C 63.75 . 1 - 597 98 THR CB C 67.93 . 1 - 598 98 THR N N 123.38 . 1 - 599 99 LYS H H 8.33 . 1 - 600 99 LYS HB2 H 1.67 . 2 - 601 99 LYS C C 179.11 . 1 - 602 99 LYS CA C 54.63 . 1 - 603 99 LYS CB C 33.77 . 1 - 604 99 LYS N N 124.75 . 1 - 605 100 THR H H 9.91 . 1 - 606 100 THR N N 122.69 . 1 - 607 102 GLN HA H 4.27 . 1 - 608 102 GLN HE21 H 7.77 . 2 - 609 102 GLN HE22 H 7.00 . 2 - 610 102 GLN HG2 H 2.36 . 2 - 611 102 GLN CB C 29.11 . 1 - 612 102 GLN CG C 35.02 . 1 - 613 102 GLN NE2 N 111.61 . 1 - 614 103 VAL H H 7.72 . 1 - 615 103 VAL HA H 3.57 . 1 - 616 103 VAL HG1 H 1.13 . 4 - 617 103 VAL C C 177.56 . 1 - 618 103 VAL CA C 66.32 . 1 - 619 103 VAL CB C 31.54 . 1 - 620 103 VAL CG1 C 22.49 . 2 - 621 103 VAL N N 122.43 . 1 - 622 104 LEU H H 8.56 . 1 - 623 104 LEU C C 178.17 . 1 - 624 104 LEU CA C 57.52 . 1 - 625 104 LEU CB C 41.41 . 1 - 626 104 LEU CD1 C 25.72 . 2 - 627 104 LEU N N 117.97 . 1 - 628 105 GLU H H 7.76 . 1 - 629 105 GLU HA H 4.04 . 1 - 630 105 GLU HG2 H 2.36 . 2 - 631 105 GLU C C 178.41 . 1 - 632 105 GLU CA C 59.38 . 1 - 633 105 GLU CB C 29.92 . 1 - 634 105 GLU N N 120.01 . 1 - 635 106 ALA H H 7.60 . 1 - 636 106 ALA HB H 1.62 . 1 - 637 106 ALA C C 180.84 . 1 - 638 106 ALA CA C 54.68 . 1 - 639 106 ALA CB C 17.97 . 1 - 640 106 ALA N N 120.99 . 1 - 641 107 LEU H H 8.38 . 1 - 642 107 LEU HD1 H 0.79 . 4 - 643 107 LEU C C 176.79 . 1 - 644 107 LEU CA C 57.72 . 1 - 645 107 LEU CB C 41.40 . 1 - 646 107 LEU CD1 C 24.54 . 2 - 647 107 LEU CG C 27.04 . 1 - 648 107 LEU N N 120.94 . 1 - 649 108 ASN H H 8.05 . 1 - 650 108 ASN HB2 H 2.37 . 2 - 651 108 ASN C C 177.34 . 1 - 652 108 ASN CA C 57.37 . 1 - 653 108 ASN CB C 38.59 . 1 - 654 108 ASN N N 117.60 . 1 - 655 109 VAL H H 7.75 . 1 - 656 109 VAL HA H 3.63 . 1 - 657 109 VAL HG1 H 1.02 . 4 - 658 109 VAL C C 177.28 . 1 - 659 109 VAL CA C 66.32 . 1 - 660 109 VAL CB C 31.51 . 1 - 661 109 VAL CG1 C 22.98 . 2 - 662 109 VAL CG2 C 20.87 . 2 - 663 109 VAL N N 117.31 . 1 - 664 110 LEU H H 7.45 . 1 - 665 110 LEU HB2 H 1.89 . 2 - 666 110 LEU HD1 H 1.08 . 4 - 667 110 LEU C C 178.41 . 1 - 668 110 LEU CA C 56.79 . 1 - 669 110 LEU CB C 42.58 . 1 - 670 110 LEU CG C 26.65 . 1 - 671 110 LEU N N 119.82 . 1 - 672 111 VAL H H 8.13 . 1 - 673 111 VAL HB H 3.00 . 1 - 674 111 VAL HG1 H 0.35 . 4 - 675 111 VAL HG2 H 0.55 . 4 - 676 111 VAL C C 177.27 . 1 - 677 111 VAL CA C 65.63 . 1 - 678 111 VAL CB C 30.41 . 1 - 679 111 VAL CG1 C 23.34 . 2 - 680 111 VAL N N 115.65 . 1 - 681 112 ASN H H 7.26 . 1 - 682 112 ASN HA H 4.58 . 1 - 683 112 ASN HB2 H 2.76 . 2 - 684 112 ASN HD21 H 7.18 . 2 - 685 112 ASN HD22 H 6.78 . 2 - 686 112 ASN C C 175.67 . 1 - 687 112 ASN CA C 55.37 . 1 - 688 112 ASN CB C 40.08 . 1 - 689 112 ASN N N 112.68 . 1 - 690 112 ASN ND2 N 112.45 . 1 - 691 113 ARG H H 8.33 . 1 - 692 113 ARG CA C 52.82 . 1 - 693 113 ARG CB C 30.33 . 1 - 694 113 ARG N N 121.08 . 1 - 695 114 PRO HA H 4.50 . 1 - 696 114 PRO C C 176.06 . 1 - 697 114 PRO CA C 62.99 . 1 - 698 114 PRO CB C 31.98 . 1 - 699 115 ASN H H 8.84 . 1 - 700 115 ASN HB2 H 2.82 . 2 - 701 115 ASN HD21 H 7.65 . 2 - 702 115 ASN HD22 H 7.11 . 2 - 703 115 ASN C C 176.98 . 1 - 704 115 ASN CA C 51.18 . 1 - 705 115 ASN CB C 39.03 . 1 - 706 115 ASN N N 120.04 . 1 - 707 115 ASN ND2 N 111.96 . 1 - 708 116 ILE H H 8.37 . 1 - 709 116 ILE HA H 3.74 . 1 - 710 116 ILE HB H 1.77 . 1 - 711 116 ILE HG12 H 1.22 . 9 - 712 116 ILE HG2 H 0.77 . 4 - 713 116 ILE C C 175.73 . 1 - 714 116 ILE CA C 61.99 . 1 - 715 116 ILE CB C 37.43 . 1 - 716 116 ILE CD1 C 13.61 . 1 - 717 116 ILE CG1 C 26.24 . 1 - 718 116 ILE CG2 C 19.52 . 1 - 719 116 ILE N N 118.16 . 1 - 720 117 ARG H H 7.92 . 1 - 721 117 ARG HA H 4.15 . 1 - 722 117 ARG HD2 H 3.20 . 2 - 723 117 ARG HG2 H 1.64 . 2 - 724 117 ARG C C 177.10 . 1 - 725 117 ARG CA C 57.21 . 1 - 726 117 ARG CB C 29.96 . 1 - 727 117 ARG N N 119.13 . 1 - 728 118 GLU H H 6.93 . 1 - 729 118 GLU CA C 53.47 . 1 - 730 118 GLU CB C 30.02 . 1 - 731 118 GLU N N 116.41 . 1 - 732 119 PRO HB2 H 1.75 . 2 - 733 119 PRO HG2 H 1.47 . 2 - 734 119 PRO C C 176.71 . 1 - 735 119 PRO CA C 62.87 . 1 - 736 120 LEU H H 8.31 . 1 - 737 120 LEU HB2 H 1.39 . 2 - 738 120 LEU HD1 H 0.84 . 4 - 739 120 LEU C C 177.71 . 1 - 740 120 LEU CA C 55.49 . 1 - 741 120 LEU CB C 43.88 . 1 - 742 120 LEU CD1 C 22.99 . 2 - 743 120 LEU CG C 25.78 . 1 - 744 120 LEU N N 117.60 . 1 - 745 121 ARG H H 7.85 . 1 - 746 121 ARG C C 176.37 . 1 - 747 121 ARG CA C 54.58 . 1 - 748 121 ARG CB C 31.22 . 1 - 749 121 ARG N N 118.44 . 1 - 750 122 MET H H 9.14 . 1 - 751 122 MET HA H 3.94 . 1 - 752 122 MET HB2 H 2.60 . 2 - 753 122 MET C C 177.45 . 1 - 754 122 MET CA C 58.19 . 1 - 755 122 MET CB C 31.67 . 1 - 756 122 MET N N 125.72 . 1 - 757 123 ASP H H 9.21 . 1 - 758 123 ASP HB2 H 2.56 . 2 - 759 123 ASP HB3 H 2.83 . 2 - 760 123 ASP C C 179.69 . 1 - 761 123 ASP CA C 55.83 . 1 - 762 123 ASP CB C 37.38 . 1 - 763 123 ASP N N 116.53 . 1 - 764 124 LEU H H 7.28 . 1 - 765 124 LEU HB2 H 1.47 . 2 - 766 124 LEU C C 178.35 . 1 - 767 124 LEU CA C 58.31 . 1 - 768 124 LEU CB C 42.18 . 1 - 769 124 LEU N N 122.53 . 1 - 770 125 ALA H H 7.63 . 1 - 771 125 ALA HA H 4.96 . 1 - 772 125 ALA HB H 1.48 . 1 - 773 125 ALA C C 179.03 . 1 - 774 125 ALA CA C 55.20 . 1 - 775 125 ALA CB C 18.25 . 1 - 776 125 ALA N N 121.07 . 1 - 777 126 ASP H H 8.36 . 1 - 778 126 ASP HB2 H 2.64 . 2 - 779 126 ASP C C 178.21 . 1 - 780 126 ASP CA C 57.08 . 1 - 781 126 ASP CB C 40.36 . 1 - 782 126 ASP N N 118.28 . 1 - 783 127 LEU H H 7.70 . 1 - 784 127 LEU HA H 4.01 . 1 - 785 127 LEU HD1 H 0.73 . 4 - 786 127 LEU CA C 57.93 . 1 - 787 127 LEU CB C 42.35 . 1 - 788 127 LEU CG C 25.60 . 1 - 789 127 LEU N N 120.89 . 1 - 790 128 LEU H H 8.03 . 1 - 791 128 LEU HD1 H 0.30 . 4 - 792 128 LEU HD2 H 0.65 . 4 - 793 128 LEU C C 177.89 . 1 - 794 128 LEU CA C 58.27 . 1 - 795 128 LEU CB C 41.04 . 1 - 796 128 LEU CD1 C 22.60 . 2 - 797 128 LEU CG C 25.31 . 1 - 798 128 LEU N N 118.05 . 1 - 799 129 THR H H 7.54 . 1 - 800 129 THR HA H 4.24 . 1 - 801 129 THR HB H 3.95 . 1 - 802 129 THR HG2 H 1.19 . 1 - 803 129 THR C C 176.45 . 1 - 804 129 THR CA C 64.98 . 1 - 805 129 THR CB C 69.04 . 1 - 806 129 THR N N 109.53 . 1 - 807 130 GLN H H 8.45 . 1 - 808 130 GLN HA H 4.24 . 1 - 809 130 GLN HE21 H 7.60 . 2 - 810 130 GLN HE22 H 6.79 . 2 - 811 130 GLN HG2 H 2.50 . 2 - 812 130 GLN C C 177.40 . 1 - 813 130 GLN CA C 57.46 . 1 - 814 130 GLN CB C 29.70 . 1 - 815 130 GLN CG C 33.64 . 1 - 816 130 GLN N N 118.61 . 1 - 817 130 GLN NE2 N 111.84 . 1 - 818 131 ASN H H 9.10 . 1 - 819 131 ASN HD21 H 7.86 . 2 - 820 131 ASN HD22 H 6.89 . 2 - 821 131 ASN CA C 50.77 . 1 - 822 131 ASN CB C 38.34 . 1 - 823 131 ASN N N 116.39 . 1 - 824 131 ASN ND2 N 112.45 . 1 - 825 132 PRO HA H 4.39 . 1 - 826 132 PRO HB2 H 2.08 . 2 - 827 132 PRO C C 179.71 . 1 - 828 132 PRO CA C 65.24 . 1 - 829 132 PRO CB C 31.36 . 1 - 830 133 GLU H H 8.77 . 1 - 831 133 GLU HA H 4.14 . 1 - 832 133 GLU HG2 H 2.34 . 2 - 833 133 GLU C C 179.05 . 1 - 834 133 GLU CA C 59.55 . 1 - 835 133 GLU CB C 28.95 . 1 - 836 133 GLU N N 118.10 . 1 - 837 134 LEU H H 7.42 . 1 - 838 134 LEU HD1 H 0.95 . 4 - 839 134 LEU C C 178.82 . 1 - 840 134 LEU CA C 56.92 . 1 - 841 134 LEU CB C 41.93 . 1 - 842 134 LEU CG C 25.30 . 1 - 843 134 LEU N N 122.95 . 1 - 844 135 PHE H H 8.30 . 1 - 845 135 PHE HB2 H 2.82 . 2 - 846 135 PHE HB3 H 3.34 . 2 - 847 135 PHE C C 176.69 . 1 - 848 135 PHE CA C 63.24 . 1 - 849 135 PHE CB C 38.93 . 1 - 850 135 PHE N N 118.13 . 1 - 851 136 ARG H H 8.46 . 1 - 852 136 ARG HB2 H 1.78 . 2 - 853 136 ARG C C 178.24 . 1 - 854 136 ARG CA C 60.03 . 1 - 855 136 ARG CB C 29.17 . 1 - 856 136 ARG N N 117.73 . 1 - 857 137 LYS H H 7.85 . 1 - 858 137 LYS HA H 3.99 . 1 - 859 137 LYS HB2 H 1.90 . 2 - 860 137 LYS HD2 H 1.61 . 2 - 861 137 LYS C C 179.42 . 1 - 862 137 LYS CA C 59.57 . 1 - 863 137 LYS CB C 32.42 . 1 - 864 137 LYS N N 120.33 . 1 - 865 138 ASN H H 8.36 . 1 - 866 138 ASN HB2 H 2.60 . 2 - 867 138 ASN HD21 H 7.79 . 2 - 868 138 ASN HD22 H 7.27 . 2 - 869 138 ASN C C 178.27 . 1 - 870 138 ASN CA C 54.88 . 1 - 871 138 ASN CB C 37.77 . 1 - 872 138 ASN N N 119.29 . 1 - 873 138 ASN ND2 N 108.42 . 1 - 874 139 ALA H H 8.88 . 1 - 875 139 ALA HB H 1.09 . 1 - 876 139 ALA C C 181.01 . 1 - 877 139 ALA CA C 54.99 . 1 - 878 139 ALA CB C 18.10 . 1 - 879 139 ALA N N 122.87 . 1 - 880 140 GLU H H 8.96 . 1 - 881 140 GLU HB2 H 2.15 . 2 - 882 140 GLU C C 177.77 . 1 - 883 140 GLU CA C 60.51 . 1 - 884 140 GLU CB C 29.97 . 1 - 885 140 GLU N N 124.31 . 1 - 886 141 GLU H H 7.94 . 1 - 887 141 GLU HA H 3.89 . 1 - 888 141 GLU HB2 H 2.12 . 2 - 889 141 GLU HG2 H 2.41 . 2 - 890 141 GLU C C 179.44 . 1 - 891 141 GLU CA C 59.64 . 1 - 892 141 GLU CB C 29.22 . 1 - 893 141 GLU N N 118.83 . 1 - 894 142 PHE H H 8.27 . 1 - 895 142 PHE HB2 H 3.15 . 2 - 896 142 PHE C C 180.02 . 1 - 897 142 PHE CA C 62.07 . 1 - 898 142 PHE CB C 39.30 . 1 - 899 142 PHE N N 120.19 . 1 - 900 143 THR H H 8.62 . 1 - 901 143 THR C C 176.33 . 1 - 902 143 THR CA C 67.51 . 1 - 903 143 THR CB C 68.68 . 1 - 904 143 THR N N 120.40 . 1 - 905 144 LEU H H 8.23 . 1 - 906 144 LEU HB2 H 1.80 . 2 - 907 144 LEU HD1 H 0.85 . 4 - 908 144 LEU C C 179.08 . 1 - 909 144 LEU CA C 57.67 . 1 - 910 144 LEU CB C 41.60 . 1 - 911 144 LEU CD1 C 25.04 . 2 - 912 144 LEU N N 119.72 . 1 - 913 145 ARG H H 7.83 . 1 - 914 145 ARG HD2 H 2.72 . 2 - 915 145 ARG HG2 H 1.36 . 2 - 916 145 ARG C C 178.07 . 1 - 917 145 ARG CA C 58.49 . 1 - 918 145 ARG CB C 30.77 . 1 - 919 145 ARG N N 117.90 . 1 - 920 146 PHE H H 7.66 . 1 - 921 146 PHE HA H 4.85 . 1 - 922 146 PHE HB2 H 2.64 . 2 - 923 146 PHE C C 176.43 . 1 - 924 146 PHE CA C 58.41 . 1 - 925 146 PHE CB C 41.58 . 1 - 926 146 PHE N N 112.20 . 1 - 927 147 GLY H H 8.38 . 1 - 928 147 GLY HA2 H 3.43 . 2 - 929 147 GLY HA3 H 3.85 . 2 - 930 147 GLY C C 172.89 . 1 - 931 147 GLY CA C 44.91 . 1 - 932 147 GLY N N 107.18 . 1 - 933 148 VAL H H 8.31 . 1 - 934 148 VAL HA H 4.22 . 1 - 935 148 VAL HB H 1.79 . 1 - 936 148 VAL HG1 H 0.96 . 4 - 937 148 VAL C C 175.80 . 1 - 938 148 VAL CA C 60.87 . 1 - 939 148 VAL CB C 32.93 . 1 - 940 148 VAL CG1 C 21.33 . 2 - 941 148 VAL N N 120.16 . 1 - 942 149 ASP H H 8.35 . 1 - 943 149 ASP HB2 H 2.44 . 2 - 944 149 ASP C C 176.25 . 1 - 945 149 ASP CA C 55.76 . 1 - 946 149 ASP CB C 40.39 . 1 - 947 149 ASP N N 123.70 . 1 - 948 150 ARG H H 8.48 . 1 - 949 150 ARG CA C 53.73 . 1 - 950 150 ARG CB C 31.26 . 1 - 951 150 ARG N N 122.43 . 1 - 952 151 PRO HA H 4.51 . 1 - 953 151 PRO HB2 H 2.32 . 2 - 954 151 PRO HD2 H 3.31 . 2 - 955 151 PRO HG2 H 1.88 . 2 - 956 151 PRO C C 175.67 . 1 - 957 151 PRO CA C 62.69 . 1 - 958 151 PRO CB C 31.89 . 1 - 959 152 SER H H 8.11 . 1 - 960 152 SER CA C 60.36 . 1 - 961 152 SER CB C 64.26 . 1 - 962 152 SER N N 121.17 . 1 - - stop_ - - loop_ - _Atom_shift_assign_ID_ambiguity - - 30 - 37 - 78,79 - 121 - 146,147 - 193 - 201,202 - 232,233 - 241 - 318 - 333 - 393 - 511 - 541 - 616 - 642 - 657 - 666 - 674,675 - 712 - 738 - 785 - 791,792 - 838 - 907 - 936 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr16327.str.corr b/train_model/shifts/bmr16327.str.corr deleted file mode 100644 index 11cfc39..0000000 --- a/train_model/shifts/bmr16327.str.corr +++ /dev/null @@ -1,1636 +0,0 @@ -data_16327 - -#Corrected using PDB structure: 1DSBA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 35 Q CA 66.62 59.25 -#183 K CA 54.47 59.68 -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 5 D CB 32.43 41.58 -# 30 C CB 331.66 42.52 -# -#After reference correction, the following residues still -#have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 2 Q C 179.84 174.25 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A -0.36 0.06 -0.16 -0.64 N/A -# -#bmr16327.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr16327.str file): -#HA CA CB CO N HN -#N/A -0.15 -0.15 -0.16 -0.64 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A +/-0.14 +/-0.14 +/-0.13 +/-0.27 N/A -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A 0.968 0.496 0.825 0.871 N/A -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A 0.923 0.886 0.845 1.673 N/A -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -DsbA wild type oxidized -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Sperling Lindsay J. . - 2 Berthold Deborah A. . - 3 Sasser Terry L. . - 4 Jeisy-Scott Vistoria . . - 5 Rienstra Chad M. . - - stop_ - - _BMRB_accession_number 16327 - _BMRB_flat_file_name bmr16327.str - _Entry_type new - _Submission_date 2009-05-29 - _Accession_date 2009-05-29 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details . - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '13C chemical shifts' 673 - '15N chemical shifts' 164 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2009-12-18 original author . - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title 'High resolution NMR spectroscopy of nanocrystalline proteins at ultra-high magnetic field.' - _Citation_status published - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID 19953303 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Sperling Lindsay J. . - 2 Nieuwkoop Andrew J. . - 3 Lipton Andrew S. . - 4 Berthold Deborah A. . - 5 Rienstra Chad M. . - - stop_ - - _Journal_abbreviation 'J. Biomol. NMR' - _Journal_name_full 'Journal of biomolecular NMR' - _Journal_volume . - _Journal_issue . - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first . - _Page_last . - _Year 2009 - _Details . - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name DsbA - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - DsbA $DsbA - - stop_ - - _System_molecular_weight 21000 - _System_physical_state native - _System_oligomer_state ? - _System_paramagnetic no - _System_thiol_state . - _Database_query_date . - _Details . - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_DsbA - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common DsbA - _Molecular_mass 21000 - _Mol_thiol_state 'all disulfide bound' - _Details . - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 189 - _Mol_residue_sequence -; -AQYEDGKQYTTLEKPVAGAP -QVLEFFSFFCPHCYQFEEVL -HISDNVKKKLPEGVKMTKYH -VNFMGGDLGKDLTQAWAVAM -ALGVEDKVTVPLFEGVQKTQ -TIRSASDIRDVFINAGIKGE -EYDAAWNSFVVKSLVAQQEK -AAADVQLRGVPAMFVNGKYQ -LNPQGMDTSNMDVFVQQYAD -TVKYLSEKK -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 ALA 2 GLN 3 TYR 4 GLU 5 ASP - 6 GLY 7 LYS 8 GLN 9 TYR 10 THR - 11 THR 12 LEU 13 GLU 14 LYS 15 PRO - 16 VAL 17 ALA 18 GLY 19 ALA 20 PRO - 21 GLN 22 VAL 23 LEU 24 GLU 25 PHE - 26 PHE 27 SER 28 PHE 29 PHE 30 CYS - 31 PRO 32 HIS 33 CYS 34 TYR 35 GLN - 36 PHE 37 GLU 38 GLU 39 VAL 40 LEU - 41 HIS 42 ILE 43 SER 44 ASP 45 ASN - 46 VAL 47 LYS 48 LYS 49 LYS 50 LEU - 51 PRO 52 GLU 53 GLY 54 VAL 55 LYS - 56 MET 57 THR 58 LYS 59 TYR 60 HIS - 61 VAL 62 ASN 63 PHE 64 MET 65 GLY - 66 GLY 67 ASP 68 LEU 69 GLY 70 LYS - 71 ASP 72 LEU 73 THR 74 GLN 75 ALA - 76 TRP 77 ALA 78 VAL 79 ALA 80 MET - 81 ALA 82 LEU 83 GLY 84 VAL 85 GLU - 86 ASP 87 LYS 88 VAL 89 THR 90 VAL - 91 PRO 92 LEU 93 PHE 94 GLU 95 GLY - 96 VAL 97 GLN 98 LYS 99 THR 100 GLN - 101 THR 102 ILE 103 ARG 104 SER 105 ALA - 106 SER 107 ASP 108 ILE 109 ARG 110 ASP - 111 VAL 112 PHE 113 ILE 114 ASN 115 ALA - 116 GLY 117 ILE 118 LYS 119 GLY 120 GLU - 121 GLU 122 TYR 123 ASP 124 ALA 125 ALA - 126 TRP 127 ASN 128 SER 129 PHE 130 VAL - 131 VAL 132 LYS 133 SER 134 LEU 135 VAL - 136 ALA 137 GLN 138 GLN 139 GLU 140 LYS - 141 ALA 142 ALA 143 ALA 144 ASP 145 VAL - 146 GLN 147 LEU 148 ARG 149 GLY 150 VAL - 151 PRO 152 ALA 153 MET 154 PHE 155 VAL - 156 ASN 157 GLY 158 LYS 159 TYR 160 GLN - 161 LEU 162 ASN 163 PRO 164 GLN 165 GLY - 166 MET 167 ASP 168 THR 169 SER 170 ASN - 171 MET 172 ASP 173 VAL 174 PHE 175 VAL - 176 GLN 177 GLN 178 TYR 179 ALA 180 ASP - 181 THR 182 VAL 183 LYS 184 TYR 185 LEU - 186 SER 187 GLU 188 LYS 189 LYS - - stop_ - - _Sequence_homology_query_date 2009-12-19 - _Sequence_homology_query_revised_last_date 2009-12-19 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1A23 "Solution Nmr Structure Of Reduced Dsba From Escherichia Coli, Minimized Average Structure" 100.00 189 100.00 100.00 9.75e-108 - PDB 1A24 "Solution Nmr Structure Of Reduced Dsba From Escherichia Coli, Family Of 20 Structures" 100.00 189 100.00 100.00 9.75e-108 - PDB 1A2J "Oxidized Dsba Crystal Form Ii" 100.00 189 100.00 100.00 9.75e-108 - PDB 1A2L "Reduced Dsba At 2.7 Angstroms Resolution" 100.00 189 100.00 100.00 9.75e-108 - PDB 1A2M "Oxidized Dsba At 2.7 Angstroms Resolution, Crystal Form Iii" 100.00 189 100.00 100.00 9.75e-108 - PDB 1AC1 "Dsba Mutant H32l" 100.00 189 99.47 99.47 1.93e-106 - PDB 1ACV "Dsba Mutant H32s" 100.00 189 99.47 99.47 9.12e-107 - PDB 1BQ7 "Dsba Mutant P151a, Role Of The Cis-Proline In The Active Site Of Dsba" 100.00 189 99.47 99.47 5.77e-107 - PDB 1DSB "Crystal Structure Of The Dsba Protein Required For Disulphide Bond Formation In Vivo" 100.00 189 100.00 100.00 9.75e-108 - PDB 1FVJ "The 2.06 Angstrom Structure Of The H32y Mutant Of The Disulfide Bond Formation Protein (Dsba)" 100.00 189 99.47 100.00 6.11e-107 - PDB 1FVK "The 1.7 Angstrom Structure Of Wild Type Disulfide Bond Formation Protein (Dsba)" 100.00 189 100.00 100.00 9.75e-108 - PDB 1TI1 "Crystal Structure Of A Mutant Dsba" 100.00 189 99.47 99.47 7.79e-107 - PDB 1U3A "Mutant Dsba" 100.00 189 99.47 99.47 7.79e-107 - PDB 2B3S "Structure Of The Dsba Mutant (P31g-C33a)" 100.00 189 98.94 98.94 1.10e-105 - PDB 2B6M "Structure Of The Dsba Mutant (P31a-C33a)" 100.00 189 98.94 98.94 5.86e-106 - PDB 2HI7 "Crystal Structure Of Dsba-Dsbb-Ubiquinone Complex" 100.00 189 99.47 99.47 7.79e-107 - PDB 2ZUP "Updated Crystal Structure Of Dsbb-Dsba Complex From E. Coli" 100.00 189 99.47 99.47 7.79e-107 - PDB 3DKS "Dsba Substrate Complex" 100.00 189 99.47 100.00 2.93e-107 - PDB 3E9J "Structure Of The Charge-Transfer Intermediate Of The Transmembrane Redox Catalyst Dsbb" 100.00 189 99.47 99.47 7.79e-107 - DBJ BAB38206 "protein disulfide isomerase I [Escherichia coli O157:H7 str. Sakai]" 100.00 208 100.00 100.00 4.23e-108 - DBJ BAE77448 "periplasmic protein disulfide isomerase I [Escherichia coli str. K12 substr. W3110]" 100.00 208 100.00 100.00 4.23e-108 - DBJ BAG79665 "protein disulfide isomerase I [Escherichia coli SE11]" 100.00 208 100.00 100.00 4.23e-108 - DBJ BAI27892 "periplasmic protein disulfide isomerase I [Escherichia coli O26:H11 str. 11368]" 100.00 208 100.00 100.00 4.23e-108 - DBJ BAI33015 "periplasmic protein disulfide isomerase I [Escherichia coli O103:H2 str. 12009]" 100.00 208 100.00 100.00 4.23e-108 - EMBL CAA44868 "PpfA protein [Escherichia coli]" 100.00 208 100.00 100.00 4.23e-108 - EMBL CAA56736 "dsbA [Escherichia coli]" 100.00 208 100.00 100.00 4.23e-108 - EMBL CAA90910 "DsbA protein [Escherichia coli]" 100.00 208 99.47 100.00 1.11e-107 - EMBL CAQ34212 "dsbA [Escherichia coli BL21(DE3)]" 100.00 208 100.00 100.00 4.23e-108 - EMBL CAQ91088 "periplasmic protein disulfide isomerase I [Escherichia fergusonii ATCC 35469]" 100.00 208 98.94 100.00 3.47e-107 - GB AAA23715 "putative [Escherichia coli]" 100.00 208 100.00 100.00 4.23e-108 - GB AAB02995 "dsbA [Escherichia coli str. K-12 substr. MG1655]" 100.00 208 100.00 100.00 4.23e-108 - GB AAC43519 "thiol:disulfide interchange protein DsbA mutant PH31/32PP [Escherichia coli]" 100.00 208 99.47 99.47 6.87e-107 - GB AAC43520 "thiol:disulfide interchange protein DsbA mutant PH31/32TR [Escherichia coli]" 100.00 208 98.94 98.94 1.82e-106 - GB AAC43521 "thiol:disulfide interchange protein DsbA mutant PH31/32LQ [Escherichia coli]" 100.00 208 98.94 98.94 3.77e-106 - REF AP_003947 "periplasmic protein disulfide isomerase I [Escherichia coli str. K-12 substr. W3110]" 100.00 208 100.00 100.00 4.23e-108 - REF NP_290485 "periplasmic protein disulfide isomerase I [Escherichia coli O157:H7 EDL933]" 100.00 208 100.00 100.00 4.23e-108 - REF NP_312810 "periplasmic protein disulfide isomerase I [Escherichia coli O157:H7 str. Sakai]" 100.00 208 100.00 100.00 4.23e-108 - REF NP_418297 "periplasmic protein disulfide isomerase I [Escherichia coli str. K-12 substr. MG1655]" 100.00 208 100.00 100.00 4.23e-108 - REF NP_709659 "periplasmic protein disulfide isomerase I [Shigella flexneri 2a str. 301]" 100.00 208 99.47 100.00 1.31e-107 - SP P0A4L5 "RecName: Full=Thiol:disulfide interchange protein dsbA; Flags: Precursor" 100.00 208 99.47 100.00 1.11e-107 - SP P0A4L6 "RecName: Full=Thiol:disulfide interchange protein dsbA; Flags: Precursor" 100.00 208 99.47 100.00 1.11e-107 - SP P0AEG4 "RecName: Full=Thiol:disulfide interchange protein dsbA; Flags: Precursor" 100.00 208 100.00 100.00 4.23e-108 - SP P0AEG5 "RecName: Full=Thiol:disulfide interchange protein dsbA; Flags: Precursor" 100.00 208 100.00 100.00 4.23e-108 - SP P52235 "RecName: Full=Thiol:disulfide interchange protein dsbA; Flags: Precursor" 100.00 208 99.47 100.00 1.31e-107 - - stop_ - -save_ - - - ######################################## - # Molecular bond linkage definitions # - ######################################## - -save_crosslink_bonds - _Saveframe_category crosslink_bonds - - - loop_ - _Bond_order - _Bond_type - _Atom_one_mol_system_component_name - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_atom_name - _Atom_two_mol_system_component_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_atom_name - - 1 disulfide DsbA 30 CYS SG DsbA 33 CYS SG - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $DsbA 'E. coli' 562 Bacteria . Escherichia coli - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $DsbA 'purified from the natural source' . Escherichia coli . . - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solid - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $DsbA 15 mg '[U-13C; U-15N]' - - stop_ - -save_ - - -save_sample_2 - _Saveframe_category sample - - _Sample_type solid - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $DsbA 15 mg '[2-13C-glycerol, U-15N]' - - stop_ - -save_ - - -save_sample_3 - _Saveframe_category sample - - _Sample_type solid - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $DsbA 15 mg '[1,3-13C-glycerol, U-15N]' - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_SPARKY - _Saveframe_category software - - _Name SPARKY - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - Goddard . . - - stop_ - - loop_ - _Task - - 'chemical shift assignment' - - stop_ - - _Details . - -save_ - - -save_NMRPipe - _Saveframe_category software - - _Name NMRPipe - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . - - stop_ - - loop_ - _Task - - processing - - stop_ - - _Details . - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model INOVA - _Field_strength 750 - _Details . - -save_ - - -save_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model 'Infinity Plus' - _Field_strength 500 - _Details . - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_2D_13C-13C_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 13C-13C' - _Sample_label $sample_1 - -save_ - - -save_2D_13C-13C_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 13C-13C' - _Sample_label $sample_2 - -save_ - - -save_2D_13C-13C_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 13C-13C' - _Sample_label $sample_3 - -save_ - - -save_2D_15N-(13CA)-13CX_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 15N-(13CA)-13CX' - _Sample_label $sample_1 - -save_ - - -save_2D_15N-(13CO)-13CX_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 15N-(13CO)-13CX' - _Sample_label $sample_1 - -save_ - - -save_3D_15N-13CA-13CX_6 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 15N-13CA-13CX' - _Sample_label $sample_1 - -save_ - - -save_3D_15N-13CO-13CX_7 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 15N-13CO-13CX' - _Sample_label $sample_1 - -save_ - - -save_3D_13CA-15N-(13CO)-13CX_8 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 13CA-15N-(13CO)-13CX' - _Sample_label $sample_1 - -save_ - - -save_4D_13CA-15N-13CO-13CX_9 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '4D 13CA-15N-13CO-13CX' - _Sample_label $sample_1 - -save_ - - -save_2D_15N-13CX_(TEDOR)_10 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 15N-13CX (TEDOR)' - _Sample_label $sample_2 - -save_ - - -save_3D_15N-13CA-13CX_11 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 15N-13CA-13CX' - _Sample_label $sample_2 - -save_ - - -save_3D_15N-13CO-13CX_12 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 15N-13CO-13CX' - _Sample_label $sample_3 - -save_ - - -save_2D_13CA-13CO_(IPAP)_13 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 13CA-13CO (IPAP)' - _Sample_label $sample_1 - -save_ - - -save_2D_13C-13C_(COSY)_14 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 13C-13C (COSY)' - _Sample_label $sample_1 - -save_ - - -save_2D_15N-13CX_(TEDOR)_15 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 15N-13CX (TEDOR)' - _Sample_label $sample_3 - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 273 . K - pH 7.0 . pH - pressure 1 . atm - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_13C-adamantane - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - adamantane C 13 'alkane carbons' ppm 40.48 external direct . 'separate tube (no insert) similar to the experimental sample tube' 'magic angle' 1.0 - adamantane N 15 'alkane carbons' ppm 40.48 external direct . 'separate tube (no insert) similar to the experimental sample tube' 'magic angle' 1.0 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# The values other than 1 are used for those atoms with different # -# chemical shifts that cannot be assigned to stereospecific atoms # -# or to specific residues or chains. # -# # -# Index Value Definition # -# # -# 1 Unique (including isolated methyl protons, # -# geminal atoms, and geminal methyl # -# groups with identical chemical shifts) # -# (e.g. ILE HD11, HD12, HD13 protons) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups (e.g. ASP HB2 and HB3 # -# protons, LEU CD1 and CD2 carbons, or # -# LEU HD11, HD12, HD13 and HD21, HD22, # -# HD23 methyl protons) # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. TYR HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. LYS HG and # -# HD protons or TRP HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # -# 6 Intermolecular ambiguities (e.g. ASP 31 CA # -# in monomer 1 and ASP 31 CA in monomer 2 # -# of an asymmetrical homodimer, duplex # -# DNA assignments, or other assignments # -# that may apply to atoms in one or more # -# molecule in the molecular assembly) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Software_label - - $SPARKY - $NMRPipe - - stop_ - - loop_ - _Experiment_label - - '2D 13C-13C' - '2D 15N-(13CA)-13CX' - '2D 15N-(13CO)-13CX' - '3D 15N-13CA-13CX' - '3D 15N-13CO-13CX' - '3D 13CA-15N-(13CO)-13CX' - '4D 13CA-15N-13CO-13CX' - '2D 15N-13CX (TEDOR)' - '2D 13CA-13CO (IPAP)' - '2D 13C-13C (COSY)' - - stop_ - - loop_ - _Sample_label - - $sample_1 - $sample_2 - $sample_3 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $13C-adamantane - _Mol_system_component_name DsbA - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 2 GLN C C 179.84 0.19 1 - 2 2 GLN CA C 59.66 0.12 1 - 3 2 GLN CB C 30.36 0.62 1 - 4 2 GLN CD C 177.01 0.28 1 - 5 2 GLN CG C 31.32 0.26 1 - 6 2 GLN N N 120.89 0.11 1 - 7 3 TYR C C 177.29 0.23 1 - 8 3 TYR CA C 58.20 0.21 1 - 9 3 TYR CB C 40.58 0.13 1 - 10 3 TYR N N 121.29 0.17 1 - 11 4 GLU C C 174.34 0.18 1 - 12 4 GLU CA C 55.20 0.35 1 - 13 4 GLU CB C 33.83 0.25 1 - 14 4 GLU CG C 36.66 0.10 1 - 15 4 GLU N N 115.92 0.31 1 - 16 5 ASP C C 175.39 0.20 1 - 17 5 ASP CA C 55.01 0.21 1 - 19 5 ASP CG C 179.52 0.10 1 - 20 5 ASP N N 125.26 0.31 1 - 21 6 GLY C C 173.27 0.20 1 - 22 6 GLY CA C 44.86 0.16 1 - 23 6 GLY N N 116.02 0.72 1 - 24 7 LYS C C 175.43 0.07 1 - 25 7 LYS CA C 56.96 0.22 1 - 26 7 LYS CB C 32.10 0.21 1 - 27 7 LYS CG C 25.24 0.10 1 - 28 7 LYS N N 121.71 0.52 1 - 29 8 GLN C C 174.01 0.13 1 - 30 8 GLN CA C 59.36 0.15 1 - 31 8 GLN CB C 27.32 0.79 1 - 32 8 GLN CD C 179.51 0.10 1 - 33 8 GLN CG C 34.06 0.08 1 - 34 8 GLN N N 115.00 0.29 1 - 35 9 TYR C C 172.08 0.14 1 - 36 9 TYR CA C 55.01 0.17 1 - 37 9 TYR CB C 41.15 0.06 1 - 38 9 TYR CD1 C 132.57 0.10 3 - 39 9 TYR CD2 C 132.25 0.10 3 - 40 9 TYR CE1 C 117.03 0.26 3 - 41 9 TYR CG C 128.21 0.05 1 - 42 9 TYR CZ C 157.85 0.10 1 - 43 9 TYR N N 111.16 0.17 1 - 44 10 THR C C 174.40 0.17 1 - 45 10 THR CA C 60.20 0.13 1 - 46 10 THR CB C 71.45 0.06 1 - 47 10 THR CG2 C 22.06 0.06 1 - 48 10 THR N N 111.15 0.16 1 - 49 11 THR C C 175.25 0.12 1 - 50 11 THR CA C 62.71 0.16 1 - 51 11 THR CB C 69.57 0.12 1 - 52 11 THR CG2 C 21.55 0.12 1 - 53 11 THR N N 120.38 0.20 1 - 54 12 LEU C C 177.33 0.12 1 - 55 12 LEU CA C 55.74 0.16 1 - 56 12 LEU CB C 41.48 0.12 1 - 57 12 LEU CD1 C 24.55 0.15 2 - 58 12 LEU CD2 C 23.42 0.03 2 - 59 12 LEU CG C 28.55 0.14 1 - 60 12 LEU N N 128.64 0.16 1 - 61 13 GLU C C 176.66 0.13 1 - 62 13 GLU CA C 58.44 0.17 1 - 63 13 GLU CB C 29.76 0.09 1 - 64 13 GLU CG C 32.33 0.10 1 - 65 13 GLU N N 122.69 0.19 1 - 66 14 LYS C C 172.38 0.18 1 - 67 14 LYS CA C 52.21 0.14 1 - 68 14 LYS CB C 32.73 0.12 1 - 69 14 LYS CG C 24.37 0.07 1 - 70 14 LYS N N 117.18 0.15 1 - 71 15 PRO C C 176.32 0.13 1 - 72 15 PRO CA C 62.40 0.15 1 - 73 15 PRO CB C 32.57 0.08 1 - 74 15 PRO CD C 50.71 0.16 1 - 75 15 PRO CG C 27.18 0.10 1 - 76 15 PRO N N 135.06 0.18 1 - 77 16 VAL C C 175.96 0.10 1 - 78 16 VAL CA C 61.37 0.11 1 - 79 16 VAL CB C 32.65 0.10 1 - 80 16 VAL CG1 C 21.48 0.11 2 - 81 16 VAL CG2 C 21.43 0.07 2 - 82 16 VAL N N 122.79 0.16 1 - 83 17 ALA C C 178.87 0.10 1 - 84 17 ALA CA C 52.42 0.18 1 - 86 17 ALA N N 131.71 0.19 1 - 87 18 GLY C C 173.85 0.21 1 - 88 18 GLY CA C 45.66 0.15 1 - 89 18 GLY N N 110.27 0.24 1 - 90 19 ALA C C 175.06 0.14 1 - 91 19 ALA CA C 50.37 0.13 1 - 92 19 ALA CB C 17.18 0.13 1 - 93 19 ALA N N 121.65 0.16 1 - 94 20 PRO C C 175.67 0.23 1 - 95 20 PRO CA C 62.37 0.18 1 - 96 20 PRO CB C 31.55 0.21 1 - 97 20 PRO CD C 50.08 0.18 1 - 98 20 PRO CG C 27.67 0.07 1 - 99 20 PRO N N 133.63 0.21 1 - 100 21 GLN C C 176.66 0.18 1 - 101 21 GLN CA C 59.95 0.17 1 - 102 21 GLN CB C 29.65 0.08 1 - 103 21 GLN CG C 31.96 0.30 1 - 104 21 GLN N N 121.09 0.25 1 - 105 22 VAL C C 172.84 0.17 1 - 106 22 VAL CA C 62.61 0.20 1 - 107 22 VAL CB C 33.79 0.12 1 - 108 22 VAL CG1 C 22.71 0.09 2 - 109 22 VAL CG2 C 21.24 0.15 2 - 110 22 VAL N N 115.35 0.22 1 - 112 23 LEU CA C 52.63 0.14 1 - 114 23 LEU CD1 C 22.53 0.10 2 - 115 23 LEU CD2 C 22.53 0.10 2 - 116 23 LEU CG C 26.52 0.14 1 - 117 23 LEU N N 128.29 0.19 1 - 118 24 GLU CA C 53.95 0.10 1 - 119 24 GLU N N 127.26 0.30 1 - 120 25 PHE C C 177.62 0.10 1 - 121 25 PHE CA C 56.52 0.21 1 - 122 25 PHE CG C 139.69 0.03 1 - 123 25 PHE N N 119.97 0.47 1 - 124 26 PHE C C 170.61 0.19 1 - 125 26 PHE CA C 54.82 0.09 1 - 126 26 PHE CB C 43.11 0.39 1 - 127 26 PHE CG C 136.26 0.05 1 - 128 26 PHE CZ C 129.15 0.10 1 - 129 26 PHE N N 119.26 0.10 1 - 130 27 SER C C 177.22 0.11 1 - 131 27 SER CA C 54.65 0.12 1 - 132 27 SER CB C 64.43 0.12 1 - 133 27 SER N N 108.29 0.16 1 - 134 28 PHE C C 176.36 0.18 1 - 135 28 PHE CA C 62.89 0.23 1 - 136 28 PHE CB C 38.28 0.08 1 - 137 28 PHE CD1 C 132.07 0.10 1 - 138 28 PHE CD2 C 132.07 0.10 1 - 139 28 PHE CG C 139.18 0.05 1 - 140 28 PHE N N 131.07 0.15 1 - 141 29 PHE C C 175.47 0.16 1 - 142 29 PHE CA C 59.42 0.19 1 - 143 29 PHE CB C 43.97 0.29 1 - 144 29 PHE CD1 C 131.00 0.10 1 - 145 29 PHE CD2 C 131.00 0.10 1 - 146 29 PHE CG C 139.75 0.08 1 - 147 29 PHE N N 115.36 0.14 1 - 148 30 CYS C C 175.78 0.10 1 - 149 30 CYS CA C 52.55 0.07 1 - 150 30 CYS CB C 331.45 0.10 1 - 151 30 CYS N N 119.76 0.35 1 - 152 31 PRO C C 180.85 0.14 1 - 153 31 PRO CA C 65.80 0.18 1 - 154 31 PRO CB C 31.60 0.07 1 - 155 31 PRO CD C 48.93 0.12 1 - 156 31 PRO CG C 27.81 0.11 1 - 157 31 PRO N N 133.32 0.21 1 - 158 32 HIS C C 177.61 0.08 1 - 159 32 HIS CA C 58.26 0.37 1 - 160 32 HIS CB C 29.47 0.18 1 - 161 32 HIS N N 119.52 0.20 1 - 162 33 CYS C C 175.34 0.20 1 - 163 33 CYS CA C 63.04 0.20 1 - 164 33 CYS CB C 33.60 0.11 1 - 165 33 CYS N N 116.01 0.31 1 - 166 34 TYR C C 176.31 0.15 1 - 167 34 TYR CA C 62.85 0.24 1 - 168 34 TYR CB C 37.83 0.16 1 - 169 34 TYR N N 121.93 0.22 1 - 170 35 GLN C C 176.54 0.31 1 - 171 35 GLN CA C 66.83 0.15 1 - 172 35 GLN CB C 31.27 0.12 1 - 173 35 GLN CD C 177.52 0.10 1 - 174 35 GLN N N 120.09 0.21 1 - 175 36 PHE C C 176.85 0.31 1 - 176 36 PHE CA C 59.86 0.11 1 - 177 36 PHE CB C 38.44 0.10 1 - 178 36 PHE N N 120.84 0.20 1 - 179 37 GLU C C 177.78 0.14 1 - 180 37 GLU CA C 58.21 0.20 1 - 181 37 GLU CB C 27.96 0.04 1 - 182 37 GLU CG C 34.56 0.10 1 - 183 37 GLU N N 115.78 0.29 1 - 184 38 GLU C C 178.68 0.10 1 - 185 38 GLU CA C 59.37 0.25 1 - 186 38 GLU CB C 30.65 0.10 1 - 187 38 GLU N N 118.66 0.15 1 - 188 39 VAL C C 176.63 0.15 1 - 189 39 VAL CA C 63.79 0.24 1 - 190 39 VAL CB C 32.53 0.09 1 - 191 39 VAL CG1 C 20.79 0.11 2 - 192 39 VAL N N 115.90 0.17 1 - 196 40 LEU CD1 C 25.77 0.10 2 - 197 40 LEU CD2 C 25.77 0.10 2 - 198 40 LEU CG C 27.06 0.11 1 - 199 40 LEU N N 114.31 0.24 1 - 201 42 ILE CA C 64.98 0.09 1 - 202 42 ILE CB C 35.53 0.07 1 - 203 42 ILE CD1 C 9.54 0.19 1 - 204 42 ILE CG1 C 26.84 0.07 1 - 205 42 ILE CG2 C 16.85 0.10 1 - 208 46 VAL C C 177.87 0.12 1 - 209 46 VAL CA C 66.69 0.04 1 - 210 46 VAL CB C 31.69 0.11 1 - 211 46 VAL CG1 C 24.14 0.19 2 - 212 46 VAL CG2 C 22.34 0.10 2 - 213 47 LYS C C 179.11 0.10 1 - 214 47 LYS CA C 60.07 0.14 1 - 215 47 LYS CB C 32.56 0.15 1 - 216 47 LYS CG C 25.19 0.19 1 - 217 47 LYS N N 119.18 0.29 1 - 219 48 LYS CA C 58.47 0.22 1 - 221 48 LYS N N 114.46 0.19 1 - 222 49 LYS CA C 55.53 0.04 1 - 223 49 LYS N N 116.14 0.26 1 - 224 50 LEU C C 174.17 0.07 1 - 225 50 LEU CA C 52.60 0.14 1 - 226 50 LEU CB C 45.93 0.12 1 - 227 50 LEU CG C 26.57 0.10 1 - 228 50 LEU N N 119.92 0.12 1 - 229 51 PRO C C 174.05 0.10 1 - 230 51 PRO CA C 66.11 0.16 1 - 231 51 PRO CB C 32.53 0.08 1 - 232 51 PRO CD C 52.29 0.16 1 - 233 51 PRO CG C 27.82 0.04 1 - 234 51 PRO N N 152.99 0.30 1 - 235 52 GLU C C 179.99 0.02 1 - 236 52 GLU CA C 59.09 0.03 1 - 238 52 GLU N N 116.32 0.10 1 - 239 53 GLY C C 173.97 0.25 1 - 240 53 GLY CA C 45.41 0.26 1 - 241 53 GLY N N 110.18 0.15 1 - 245 54 VAL CG1 C 22.12 0.10 2 - 246 54 VAL CG2 C 21.57 0.10 2 - 248 56 MET C C 175.26 0.11 1 - 249 56 MET CA C 54.60 0.12 1 - 250 57 THR C C 171.75 0.10 1 - 251 57 THR CA C 62.76 0.14 1 - 252 57 THR CB C 70.23 0.14 1 - 253 57 THR CG2 C 22.45 0.06 1 - 254 57 THR N N 121.60 0.46 1 - 255 58 LYS C C 173.73 0.10 1 - 256 58 LYS CA C 54.79 0.10 1 - 257 58 LYS CB C 34.17 0.19 1 - 258 58 LYS N N 130.82 0.10 1 - 259 59 TYR C C 173.00 0.19 1 - 260 59 TYR CA C 51.98 0.23 1 - 261 59 TYR CB C 40.80 0.02 1 - 262 59 TYR CD1 C 130.69 0.10 3 - 263 59 TYR CD2 C 131.59 0.10 3 - 264 59 TYR CG C 129.43 0.62 1 - 265 59 TYR N N 124.12 0.22 1 - 266 60 HIS C C 174.78 0.18 1 - 267 60 HIS CA C 56.02 0.16 1 - 268 60 HIS CB C 30.46 0.22 1 - 269 60 HIS CE1 C 138.79 0.10 1 - 270 60 HIS CG C 128.02 0.14 1 - 271 60 HIS N N 122.79 0.12 1 - 273 61 VAL CA C 57.72 0.20 1 - 275 61 VAL N N 110.86 0.25 1 - 276 62 ASN CA C 55.23 0.19 1 - 277 62 ASN N N 122.25 0.13 1 - 278 63 PHE CA C 57.85 0.03 1 - 279 63 PHE CG C 138.06 0.08 1 - 281 64 MET CA C 55.96 0.10 1 - 283 65 GLY CA C 47.29 0.21 1 - 284 65 GLY N N 110.67 0.31 1 - 285 66 GLY C C 176.78 0.07 1 - 286 66 GLY CA C 45.55 0.14 1 - 287 66 GLY N N 108.58 0.10 1 - 288 67 ASP C C 177.75 0.25 1 - 289 67 ASP CA C 57.50 0.16 1 - 290 67 ASP CB C 39.71 0.05 1 - 291 67 ASP CG C 175.97 0.62 1 - 292 67 ASP N N 127.55 0.09 1 - 293 68 LEU C C 179.11 0.12 1 - 294 68 LEU CA C 56.83 0.15 1 - 296 68 LEU CG C 27.15 0.06 1 - 297 68 LEU N N 119.78 0.08 1 - 299 69 GLY CA C 48.07 0.17 1 - 300 69 GLY N N 106.47 0.15 1 - 304 72 LEU C C 177.89 0.10 1 - 305 72 LEU CA C 57.68 0.23 1 - 306 72 LEU CB C 42.52 0.10 1 - 307 72 LEU CG C 28.16 0.01 1 - 308 73 THR C C 176.56 0.18 1 - 309 73 THR CA C 66.88 0.19 1 - 310 73 THR CB C 68.40 0.05 1 - 311 73 THR CG2 C 21.92 0.15 1 - 312 73 THR N N 119.10 0.16 1 - 313 74 GLN C C 177.38 0.14 1 - 314 74 GLN CA C 59.42 0.14 1 - 315 74 GLN CB C 25.82 0.06 1 - 316 74 GLN CG C 30.90 0.20 1 - 317 74 GLN N N 124.66 0.10 1 - 318 75 ALA C C 179.67 0.16 1 - 319 75 ALA CA C 54.78 0.13 1 - 320 75 ALA CB C 19.96 0.09 1 - 321 75 ALA N N 122.71 0.18 1 - 322 76 TRP C C 177.62 0.17 1 - 323 76 TRP CA C 58.95 0.09 1 - 324 76 TRP CB C 29.49 0.09 1 - 325 76 TRP CD1 C 127.87 0.14 1 - 326 76 TRP CD2 C 129.25 0.02 1 - 327 76 TRP CE2 C 139.93 0.08 1 - 328 76 TRP CE3 C 121.57 0.03 1 - 329 76 TRP CG C 111.10 0.03 1 - 330 76 TRP N N 119.95 0.13 1 - 331 76 TRP NE1 N 128.91 0.05 1 - 332 77 ALA C C 178.95 0.26 1 - 333 77 ALA CA C 55.16 0.13 1 - 334 77 ALA CB C 20.14 0.06 1 - 335 77 ALA N N 119.47 0.22 1 - 336 78 VAL C C 177.19 0.13 1 - 337 78 VAL CA C 67.09 0.18 1 - 338 78 VAL CB C 30.14 0.06 1 - 339 78 VAL CG1 C 23.55 0.08 2 - 340 78 VAL CG2 C 22.15 0.13 2 - 341 78 VAL N N 119.08 0.22 1 - 342 79 ALA C C 179.67 0.12 1 - 343 79 ALA CA C 54.91 0.13 1 - 344 79 ALA CB C 17.68 0.08 1 - 345 79 ALA N N 120.47 0.17 1 - 346 80 MET C C 179.27 0.19 1 - 347 80 MET CA C 58.42 0.13 1 - 348 80 MET CB C 34.37 0.06 1 - 349 80 MET CG C 30.78 0.23 1 - 350 80 MET N N 115.25 0.21 1 - 351 81 ALA C C 179.99 0.05 1 - 352 81 ALA CA C 54.64 0.12 1 - 353 81 ALA CB C 17.95 0.16 1 - 354 81 ALA N N 123.13 0.22 1 - 355 82 LEU C C 177.34 0.18 1 - 356 82 LEU CA C 54.45 0.13 1 - 358 82 LEU CD1 C 21.98 0.18 2 - 359 82 LEU CD2 C 21.98 0.18 2 - 360 82 LEU CG C 26.83 0.14 1 - 361 82 LEU N N 112.85 0.17 1 - 362 83 GLY C C 176.70 0.14 1 - 363 83 GLY CA C 47.20 0.21 1 - 364 83 GLY N N 110.71 0.20 1 - 365 84 VAL C C 176.63 0.10 1 - 366 84 VAL CA C 59.23 0.12 1 - 367 84 VAL CB C 31.50 0.08 1 - 368 84 VAL CG1 C 20.34 0.10 2 - 369 84 VAL CG2 C 19.06 0.08 2 - 370 84 VAL N N 108.12 0.20 1 - 371 85 GLU C C 179.42 0.11 1 - 372 85 GLU CA C 61.73 0.16 1 - 373 85 GLU CB C 29.25 0.10 1 - 374 85 GLU CG C 36.36 0.10 1 - 375 85 GLU N N 126.08 0.21 1 - 376 86 ASP C C 177.20 0.17 1 - 377 86 ASP CA C 55.90 0.20 1 - 378 86 ASP CB C 39.72 0.17 1 - 379 86 ASP CG C 179.51 0.43 1 - 380 86 ASP N N 115.73 0.13 1 - 381 87 LYS C C 177.89 0.07 1 - 382 87 LYS CA C 57.11 0.17 1 - 383 87 LYS CB C 34.14 0.12 1 - 384 87 LYS CD C 29.34 0.10 1 - 385 87 LYS CE C 39.66 0.04 1 - 386 87 LYS CG C 25.17 0.11 1 - 387 87 LYS N N 116.55 0.16 1 - 388 88 VAL C C 175.96 0.10 1 - 389 88 VAL CA C 60.74 0.18 1 - 390 88 VAL CB C 32.78 0.13 1 - 391 88 VAL CG1 C 19.37 0.14 2 - 392 88 VAL CG2 C 17.45 0.08 2 - 393 88 VAL N N 103.38 0.16 1 - 394 89 THR C C 175.08 0.15 1 - 395 89 THR CA C 69.20 0.23 1 - 396 89 THR CB C 69.48 0.23 1 - 397 89 THR CG2 C 21.18 0.14 1 - 398 89 THR N N 120.16 0.22 1 - 399 90 VAL C C 175.80 0.14 1 - 400 90 VAL CA C 69.20 0.20 1 - 401 90 VAL CB C 28.75 0.19 1 - 402 90 VAL CG1 C 24.37 0.17 2 - 403 90 VAL CG2 C 21.33 0.12 2 - 404 90 VAL N N 119.66 0.13 1 - 405 91 PRO C C 180.94 0.10 1 - 406 91 PRO CA C 65.74 0.20 1 - 407 91 PRO CB C 31.30 0.32 1 - 408 91 PRO CD C 48.89 0.14 1 - 409 91 PRO CG C 27.54 0.08 1 - 410 91 PRO N N 133.21 0.26 1 - 411 92 LEU C C 177.72 0.18 1 - 412 92 LEU CA C 57.90 0.11 1 - 413 92 LEU CB C 39.95 0.08 1 - 414 92 LEU CD1 C 22.78 0.07 2 - 415 92 LEU CD2 C 22.78 0.07 2 - 416 92 LEU CG C 26.86 0.03 1 - 417 92 LEU N N 119.55 0.16 1 - 418 93 PHE C C 179.93 0.20 1 - 419 93 PHE CA C 63.82 0.14 1 - 420 93 PHE CB C 39.28 0.17 1 - 421 93 PHE CD1 C 131.98 0.10 3 - 422 93 PHE CD2 C 131.98 0.10 3 - 423 93 PHE CG C 141.43 0.01 1 - 424 93 PHE N N 119.48 0.21 1 - 425 94 GLU C C 180.30 0.14 1 - 426 94 GLU CA C 59.26 0.32 1 - 428 94 GLU CG C 39.85 0.10 1 - 429 94 GLU N N 115.53 0.11 1 - 430 95 GLY C C 175.67 0.17 1 - 431 95 GLY CA C 46.48 0.18 1 - 432 95 GLY N N 107.63 0.14 1 - 436 96 VAL CG1 C 23.46 0.07 2 - 437 96 VAL CG2 C 21.86 0.44 2 - 439 98 LYS C C 177.10 0.06 1 - 440 98 LYS CA C 57.94 0.10 1 - 441 98 LYS CB C 34.18 0.12 1 - 442 99 THR C C 175.44 0.07 1 - 443 99 THR CA C 62.10 0.14 1 - 444 99 THR CB C 68.52 0.16 1 - 445 99 THR CG2 C 22.08 0.11 1 - 446 99 THR N N 106.81 0.22 1 - 447 100 GLN C C 175.21 0.17 1 - 448 100 GLN CA C 57.17 0.20 1 - 449 100 GLN CB C 25.49 0.16 1 - 450 100 GLN CG C 34.29 0.09 1 - 451 100 GLN N N 114.05 0.22 1 - 452 101 THR C C 175.15 0.14 1 - 453 101 THR CA C 60.70 0.15 1 - 454 101 THR CB C 68.62 0.15 1 - 455 101 THR CG2 C 22.69 0.07 1 - 456 101 THR N N 105.44 0.30 1 - 457 102 ILE C C 173.79 0.20 1 - 458 102 ILE CA C 60.66 0.16 1 - 460 102 ILE CD1 C 14.70 0.12 1 - 461 102 ILE CG1 C 27.02 0.05 1 - 462 102 ILE CG2 C 17.30 0.07 1 - 463 102 ILE N N 120.41 0.14 1 - 464 103 ARG C C 175.01 0.10 1 - 465 103 ARG CA C 55.08 0.19 1 - 466 103 ARG N N 125.41 0.20 1 - 467 104 SER C C 174.50 0.22 1 - 468 104 SER CA C 56.63 0.21 1 - 469 104 SER CB C 67.11 0.11 1 - 470 104 SER N N 114.41 0.25 1 - 471 105 ALA C C 180.71 0.11 1 - 472 105 ALA CA C 55.13 0.12 1 - 473 105 ALA CB C 16.83 0.08 1 - 474 105 ALA N N 123.08 0.15 1 - 475 106 SER C C 176.15 0.10 1 - 476 106 SER CA C 61.34 0.16 1 - 477 106 SER CB C 62.10 0.14 1 - 478 106 SER N N 115.54 0.17 1 - 479 107 ASP C C 178.91 0.24 1 - 480 107 ASP CA C 56.89 0.16 1 - 481 107 ASP CB C 42.26 0.22 1 - 482 107 ASP CG C 179.71 0.10 1 - 483 107 ASP N N 119.72 0.16 1 - 484 108 ILE C C 176.79 0.21 1 - 485 108 ILE CA C 65.58 0.17 1 - 486 108 ILE CB C 38.12 0.08 1 - 487 108 ILE CD1 C 15.16 0.06 1 - 488 108 ILE CG1 C 28.82 0.11 1 - 489 108 ILE CG2 C 18.30 0.05 1 - 490 108 ILE N N 119.48 0.14 1 - 491 109 ARG C C 177.48 0.15 1 - 492 109 ARG CA C 59.02 0.30 1 - 493 109 ARG CB C 29.76 0.19 1 - 494 109 ARG CD C 43.00 0.10 1 - 495 109 ARG N N 120.39 0.20 1 - 496 110 ASP C C 179.16 0.32 1 - 497 110 ASP CA C 57.41 0.23 1 - 498 110 ASP CB C 40.07 0.16 1 - 499 110 ASP CG C 179.85 0.10 1 - 500 110 ASP N N 115.87 0.15 1 - 501 111 VAL C C 179.14 0.14 1 - 502 111 VAL CA C 66.29 0.15 1 - 503 111 VAL CB C 30.72 0.11 1 - 504 111 VAL CG1 C 23.40 0.07 2 - 505 111 VAL CG2 C 21.52 0.05 2 - 506 111 VAL N N 119.66 0.15 1 - 507 112 PHE C C 177.66 0.12 1 - 508 112 PHE CA C 61.87 0.18 1 - 509 112 PHE CB C 37.95 0.18 1 - 510 112 PHE CG C 142.20 0.02 1 - 511 112 PHE N N 119.85 0.14 1 - 512 113 ILE C C 182.13 0.11 1 - 513 113 ILE CA C 63.48 0.13 1 - 514 113 ILE CB C 37.79 0.06 1 - 515 113 ILE CD1 C 13.57 0.16 1 - 516 113 ILE CG1 C 28.16 0.06 1 - 517 113 ILE CG2 C 17.00 0.07 1 - 518 113 ILE N N 121.39 0.16 1 - 519 114 ASN C C 176.17 0.16 1 - 520 114 ASN CA C 55.43 0.16 1 - 521 114 ASN CB C 38.02 0.17 1 - 522 114 ASN CG C 176.62 0.10 1 - 523 114 ASN N N 119.74 0.12 1 - 524 115 ALA C C 176.90 0.12 1 - 525 115 ALA CA C 51.76 0.16 1 - 527 115 ALA N N 120.28 0.18 1 - 528 116 GLY C C 173.72 0.15 1 - 529 116 GLY CA C 45.08 0.17 1 - 530 116 GLY N N 105.05 0.22 1 - 531 117 ILE C C 175.11 0.19 1 - 532 117 ILE CA C 60.86 0.17 1 - 533 117 ILE CB C 37.52 0.12 1 - 534 117 ILE CD1 C 14.59 0.03 1 - 535 117 ILE CG1 C 25.69 0.10 1 - 536 117 ILE CG2 C 20.49 0.09 1 - 537 117 ILE N N 124.72 0.19 1 - 538 118 LYS C C 179.07 0.14 1 - 539 118 LYS CA C 56.69 0.17 1 - 541 118 LYS CG C 25.45 0.15 1 - 542 118 LYS N N 125.19 0.25 1 - 543 119 GLY C C 174.91 0.14 1 - 544 119 GLY CA C 48.13 0.18 1 - 545 119 GLY N N 112.94 0.31 1 - 546 120 GLU C C 179.90 0.09 1 - 547 120 GLU CA C 59.29 0.17 1 - 548 120 GLU CB C 28.69 0.21 1 - 549 120 GLU N N 116.63 0.24 1 - 550 121 GLU C C 179.22 0.22 1 - 551 121 GLU CA C 58.15 0.03 1 - 552 121 GLU CB C 29.53 0.10 1 - 553 121 GLU N N 120.31 0.06 1 - 554 122 TYR C C 176.49 0.05 1 - 555 122 TYR CA C 62.79 0.23 1 - 556 122 TYR CB C 37.93 0.14 1 - 557 122 TYR CE1 C 117.49 0.10 3 - 558 122 TYR CE2 C 115.64 0.02 3 - 559 122 TYR CG C 126.92 0.02 1 - 560 122 TYR N N 121.87 0.40 1 - 561 123 ASP C C 178.21 0.15 1 - 562 123 ASP CA C 57.20 0.12 1 - 563 123 ASP CB C 39.81 0.29 1 - 564 123 ASP CG C 179.91 0.10 1 - 565 123 ASP N N 119.89 0.25 1 - 566 124 ALA C C 181.15 0.10 1 - 567 124 ALA CA C 54.60 0.19 1 - 568 124 ALA CB C 18.01 0.14 1 - 569 124 ALA N N 120.37 0.06 1 - 570 125 ALA C C 180.45 0.10 1 - 571 125 ALA CA C 55.07 0.13 1 - 572 125 ALA CB C 18.39 0.02 1 - 573 125 ALA N N 118.98 0.03 1 - 574 126 TRP C C 175.87 0.12 1 - 575 126 TRP CA C 61.35 0.13 1 - 576 126 TRP CB C 28.61 0.38 1 - 577 126 TRP CD1 C 127.57 0.15 1 - 578 126 TRP CD2 C 128.49 0.07 1 - 579 126 TRP CE2 C 138.63 0.16 1 - 580 126 TRP CE3 C 122.56 0.05 1 - 581 126 TRP CG C 109.37 0.07 1 - 582 126 TRP N N 121.19 0.27 1 - 583 126 TRP NE1 N 131.01 0.05 1 - 584 127 ASN C C 174.59 0.20 1 - 585 127 ASN CA C 53.30 0.16 1 - 586 127 ASN CB C 40.17 0.08 1 - 587 127 ASN CG C 177.30 0.09 1 - 588 127 ASN N N 110.10 0.17 1 - 589 128 SER C C 180.05 0.10 1 - 590 128 SER CA C 59.07 0.21 1 - 591 128 SER CB C 65.51 0.13 1 - 592 128 SER N N 115.78 0.29 1 - 593 129 PHE C C 178.65 0.25 1 - 594 129 PHE CA C 61.55 0.06 1 - 595 129 PHE CB C 37.94 0.08 1 - 596 129 PHE CG C 137.25 0.02 1 - 597 129 PHE N N 123.27 0.10 1 - 598 130 VAL C C 175.94 0.10 1 - 599 130 VAL CA C 67.36 0.10 1 - 600 130 VAL CB C 30.18 0.10 1 - 601 130 VAL N N 119.47 0.11 1 - 602 131 VAL C C 177.31 0.15 1 - 603 131 VAL CA C 67.07 0.22 1 - 604 131 VAL CB C 31.39 0.06 1 - 605 131 VAL N N 120.38 0.26 1 - 606 132 LYS C C 180.15 0.07 1 - 607 132 LYS CA C 59.67 0.21 1 - 608 132 LYS CB C 31.83 0.03 1 - 609 132 LYS N N 119.63 0.06 1 - 610 133 SER C C 176.37 0.34 1 - 611 133 SER CA C 61.10 0.16 1 - 612 133 SER CB C 61.97 0.09 1 - 613 133 SER N N 114.70 0.36 1 - 614 134 LEU C C 181.25 0.13 1 - 615 134 LEU CA C 57.52 0.11 1 - 616 134 LEU CB C 44.03 0.15 1 - 617 134 LEU CD1 C 25.99 0.16 2 - 618 134 LEU CD2 C 22.78 0.04 2 - 619 134 LEU CG C 27.23 0.08 1 - 620 134 LEU N N 123.31 0.17 1 - 621 135 VAL C C 176.95 0.11 1 - 622 135 VAL CA C 68.89 0.15 1 - 623 135 VAL CB C 31.34 0.23 1 - 624 135 VAL CG1 C 23.68 0.09 2 - 625 135 VAL CG2 C 20.92 0.14 2 - 626 135 VAL N N 122.62 0.18 1 - 632 138 GLN CA C 58.99 0.04 1 - 634 138 GLN N N 118.03 0.20 1 - 635 139 GLU CA C 59.55 0.09 1 - 637 140 LYS C C 177.69 0.10 1 - 638 140 LYS CA C 58.86 0.02 1 - 639 140 LYS CB C 29.69 0.10 1 - 640 140 LYS CG C 24.64 0.13 1 - 641 141 ALA C C 180.72 0.07 1 - 642 141 ALA CA C 54.56 0.15 1 - 643 141 ALA CB C 18.08 0.14 1 - 644 141 ALA N N 119.16 0.03 1 - 645 142 ALA C C 179.42 0.07 1 - 646 142 ALA CA C 54.99 0.10 1 - 647 142 ALA CB C 18.31 0.05 1 - 648 142 ALA N N 119.08 0.12 1 - 649 143 ALA C C 178.65 0.11 1 - 650 143 ALA CA C 54.28 0.12 1 - 651 143 ALA CB C 17.79 0.04 1 - 652 143 ALA N N 116.54 0.16 1 - 653 144 ASP C C 178.22 0.18 1 - 654 144 ASP CA C 57.20 0.13 1 - 655 144 ASP CB C 40.00 0.18 1 - 656 144 ASP CG C 179.86 0.10 1 - 657 144 ASP N N 120.02 0.19 1 - 658 145 VAL C C 173.83 0.19 1 - 659 145 VAL CA C 60.16 0.14 1 - 660 145 VAL CB C 30.71 0.12 1 - 661 145 VAL CG1 C 20.05 0.17 2 - 662 145 VAL CG2 C 18.98 0.03 2 - 663 145 VAL N N 107.88 0.19 1 - 665 146 GLN CA C 55.82 0.12 1 - 666 146 GLN CB C 26.02 0.08 1 - 667 146 GLN N N 117.58 0.18 1 - 668 147 LEU CA C 56.36 0.24 1 - 669 147 LEU CB C 42.90 0.17 1 - 670 147 LEU CD1 C 25.61 0.15 2 - 671 147 LEU CD2 C 25.61 0.15 2 - 672 147 LEU CG C 26.78 0.12 1 - 674 148 ARG C C 175.76 0.11 1 - 675 148 ARG CA C 54.92 0.08 1 - 677 148 ARG CG C 26.87 0.29 1 - 678 149 GLY C C 170.93 0.24 1 - 679 149 GLY CA C 45.23 0.16 1 - 680 149 GLY N N 105.29 0.24 1 - 681 150 VAL C C 172.90 0.16 1 - 682 150 VAL CA C 57.74 0.14 1 - 683 150 VAL CB C 34.82 0.11 1 - 684 150 VAL CG1 C 25.80 0.07 2 - 685 150 VAL CG2 C 18.89 0.09 2 - 686 150 VAL N N 109.90 0.36 1 - 687 151 PRO C C 175.76 0.13 1 - 688 151 PRO CA C 62.30 0.18 1 - 689 151 PRO CB C 35.66 0.18 1 - 690 151 PRO CD C 51.36 0.16 1 - 691 151 PRO N N 133.24 0.23 1 - 692 152 ALA C C 174.65 0.15 1 - 693 152 ALA CA C 51.79 0.16 1 - 694 152 ALA CB C 25.40 0.05 1 - 695 152 ALA N N 122.10 0.26 1 - 696 153 MET C C 173.18 0.19 1 - 697 153 MET CA C 54.90 0.09 1 - 698 153 MET CB C 36.76 0.14 1 - 699 153 MET CG C 32.10 0.15 1 - 700 153 MET N N 120.66 0.15 1 - 701 154 PHE C C 175.98 0.26 1 - 702 154 PHE CA C 55.77 0.19 1 - 703 154 PHE CB C 41.43 0.98 1 - 704 154 PHE CD1 C 131.33 0.20 3 - 705 154 PHE CD2 C 130.02 0.10 3 - 706 154 PHE CG C 139.60 0.06 1 - 707 154 PHE N N 123.93 0.16 1 - 708 155 VAL C C 175.86 0.10 1 - 709 155 VAL CA C 60.67 0.16 1 - 710 155 VAL CB C 34.72 0.14 1 - 711 155 VAL CG1 C 22.65 0.10 2 - 712 155 VAL CG2 C 20.30 0.07 2 - 713 155 VAL N N 122.35 0.20 1 - 714 156 ASN C C 174.06 0.23 1 - 715 156 ASN CA C 54.53 0.13 1 - 717 156 ASN CG C 177.07 0.09 1 - 718 156 ASN N N 126.51 0.13 1 - 719 157 GLY C C 172.48 0.16 1 - 720 157 GLY CA C 46.37 0.20 1 - 721 157 GLY N N 105.01 0.16 1 - 722 158 LYS C C 174.79 0.22 1 - 723 158 LYS CA C 57.09 0.15 1 - 724 158 LYS CB C 37.41 0.09 1 - 725 158 LYS N N 114.07 0.15 1 - 726 159 TYR C C 174.51 0.27 1 - 727 159 TYR CA C 55.30 0.10 1 - 728 159 TYR CB C 42.75 0.05 1 - 729 159 TYR CE1 C 117.88 0.03 3 - 730 159 TYR CG C 128.65 0.03 1 - 732 160 GLN C C 175.70 0.07 1 - 734 160 GLN CB C 30.59 0.05 1 - 735 161 LEU C C 177.44 0.10 1 - 736 161 LEU CB C 40.39 0.05 1 - 737 161 LEU CG C 28.08 0.08 1 - 738 162 ASN C C 172.18 0.16 1 - 739 162 ASN CA C 49.80 0.17 1 - 740 162 ASN CB C 38.43 0.12 1 - 741 162 ASN CG C 177.30 0.12 1 - 742 163 PRO C C 177.24 0.17 1 - 743 163 PRO CA C 64.58 0.21 1 - 744 163 PRO CB C 32.34 0.16 1 - 745 163 PRO CD C 50.64 0.13 1 - 746 163 PRO CG C 27.70 0.15 1 - 747 163 PRO N N 136.46 0.45 1 - 748 164 GLN C C 177.06 0.20 1 - 749 164 GLN CA C 57.85 0.16 1 - 751 164 GLN CD C 173.71 0.10 1 - 752 164 GLN N N 114.14 0.30 1 - 753 165 GLY C C 173.48 0.24 1 - 754 165 GLY CA C 44.56 0.22 1 - 755 165 GLY N N 106.54 0.24 1 - 757 166 MET CA C 54.43 0.16 1 - 758 166 MET CB C 34.32 0.13 1 - 759 166 MET N N 118.87 0.25 1 - 760 167 ASP CA C 54.29 0.21 1 - 761 167 ASP CB C 40.34 0.04 1 - 762 167 ASP CG C 178.41 0.10 1 - 764 168 THR CA C 61.03 0.06 1 - 765 168 THR CB C 68.81 0.11 1 - 766 168 THR CG2 C 22.32 0.08 1 - 768 169 SER CA C 61.04 0.14 1 - 773 173 VAL CA C 65.51 0.10 1 - 775 174 PHE C C 176.08 0.10 1 - 776 174 PHE CA C 61.65 0.16 1 - 777 174 PHE CG C 138.73 0.05 1 - 778 174 PHE N N 120.94 0.10 1 - 779 175 VAL C C 177.46 0.14 1 - 780 175 VAL CA C 66.81 0.11 1 - 781 175 VAL CB C 31.76 0.13 1 - 782 175 VAL CG1 C 21.10 0.06 2 - 783 175 VAL CG2 C 24.40 0.16 2 - 784 175 VAL N N 116.28 0.11 1 - 785 176 GLN C C 178.18 0.18 1 - 786 176 GLN CA C 58.66 0.20 1 - 787 176 GLN CB C 28.09 0.09 1 - 788 176 GLN N N 116.04 0.33 1 - 789 177 GLN C C 179.83 0.12 1 - 790 177 GLN CA C 59.14 0.14 1 - 791 177 GLN CB C 28.02 0.10 1 - 792 177 GLN CG C 34.30 0.06 1 - 793 177 GLN N N 118.54 0.05 1 - 794 178 TYR C C 177.76 0.15 1 - 795 178 TYR CA C 61.73 0.12 1 - 796 178 TYR CB C 38.05 0.31 1 - 797 178 TYR CE1 C 117.23 0.02 3 - 798 178 TYR CG C 129.73 0.09 1 - 799 178 TYR N N 125.85 0.19 1 - 800 179 ALA C C 179.61 0.06 1 - 801 179 ALA CA C 55.24 0.14 1 - 802 179 ALA CB C 18.22 0.12 1 - 803 179 ALA N N 121.20 0.07 1 - 804 180 ASP C C 179.49 0.12 1 - 805 180 ASP CA C 57.24 0.12 1 - 806 180 ASP CB C 39.77 0.21 1 - 807 180 ASP CG C 179.34 0.10 1 - 808 180 ASP N N 117.98 0.31 1 - 809 181 THR C C 177.65 0.10 1 - 810 181 THR CA C 66.84 0.43 1 - 811 181 THR CB C 68.57 0.03 1 - 812 181 THR CG2 C 22.26 0.05 1 - 813 181 THR N N 119.58 0.08 1 - 815 182 VAL CA C 67.42 0.22 1 - 817 182 VAL CG1 C 23.96 0.27 2 - 818 182 VAL CG2 C 22.25 0.16 2 - 819 182 VAL N N 120.92 0.19 1 - 820 183 LYS CA C 54.68 0.10 1 - 821 183 LYS N N 120.34 0.07 1 - 822 184 TYR C C 177.60 0.08 1 - 823 184 TYR CA C 60.38 0.18 1 - 824 184 TYR CG C 129.83 0.09 1 - 825 184 TYR N N 119.46 0.10 1 - 826 185 LEU C C 179.21 0.10 1 - 827 185 LEU CA C 56.43 0.10 1 - 828 185 LEU CB C 42.05 0.08 1 - 829 185 LEU CG C 25.57 0.04 1 - 830 185 LEU N N 117.48 0.23 1 - 832 186 SER CA C 61.63 0.12 1 - 833 186 SER CB C 62.51 0.06 1 - 834 186 SER N N 114.25 0.17 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr1633.str.corr b/train_model/shifts/bmr1633.str.corr deleted file mode 100644 index 8e75da2..0000000 --- a/train_model/shifts/bmr1633.str.corr +++ /dev/null @@ -1,696 +0,0 @@ -data_1633 - -#Corrected using PDB structure: 1OS3D -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 24 F HA 4.19 4.94 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.00 0.00 0.00 0.00 0.00 0.10 -# -#bmr1633.str.corr chemical shifts have been re-referenced with the follow -#offsets (these values have been added to the original bmr1633.str file): -#HA CA CB CO N HN -#0.0 0.00 0.00 0.00 0.00 0.0 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.829 0.000 0.000 0.000 0.000 0.560 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.209 0.000 0.000 0.000 0.000 0.312 - - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Comparative 2D NMR Studies of Human Insulin and Des-pentapeptide Insulin: -Sequential Resonance Assignment and Implications for Proteins Dynamics and -Receptor Recognition -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Hua Qingxin . . - 2 A. Michael . . - - stop_ - - _BMRB_accession_number 1633 - _BMRB_flat_file_name bmr1633.str - _Entry_type revision - _Submission_date 1995-07-31 - _Accession_date 1996-04-13 - _Entry_origination BMRB - _NMR_STAR_version 2.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 181 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' - 1996-04-13 revision BMRB 'Link to the Protein Data Bank added' - 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' - 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full -; - Hua, Qingxin and Weiss, Michael, A., - "Comparative 2D NMR Studies of Human Insulin and Des-pentapeptide - Insulin: Sequential Resonance Assignment and Implications for Proteins - Dynamics and Receptor Recognition," - Biochemistry 30, 5505-5515 (1991). -; - _Citation_title -; -Comparative 2D NMR Studies of Human Insulin and Des-pentapeptide Insulin: -Sequential Resonance Assignment and Implications for Proteins Dynamics and -Receptor Recognition -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Hua Qingxin . . - 2 A. Michael . . - - stop_ - - _Journal_abbreviation Biochemistry - _Journal_volume 30 - _Page_first 5505 - _Page_last 5515 - _Year 1991 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_insulin_B_chain - _Saveframe_category molecular_system - - _Mol_system_name 'insulin B chain' - _Abbreviation_common ? - - loop_ - _Mol_system_component_name - _Mol_label - - 'insulin B chain' $insulin_B_chain - - stop_ - - _System_physical_state ? - _System_oligomer_state ? - _System_paramagnetic ? - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1BEN "D Chain D, Insulin Complexed With 4-Hydroxybenzamide" . - PDB 1ZNJ "B Chain B, Insulin, Monoclinic Crystal Form" . - PDB 1TRZ "B Chain B, Insulin (T3r3) Complex With Two Zinc Ions" . - PDB 1TYM "B Chain B, Insulin (T3r3) (Ph 5.6, 1.0 M Nacl) Complexed With Two Zinc Ions And Tylenol (4'-Hydroxyacetanilide)" . - PDB 1TYL "B Chain B, Insulin (T3r3) (Ph 6.4, 0.75 M Nacl) Complexed With Two Zinc Ions And Tylenol (4'-Hydroxyacetanilide)" . - PDB 2HIU "B Chain B, Nmr Structure Of Human Insulin In 20% Acetic Acid, Zinc-Free, 10 Structures" . - PDB 1XGL "B Chain B, Human Insulin Disulfide Isomer, Nmr, 10 Structures" . - PDB 5AIY "B Chain B, R6 Human Insulin Hexamer (Symmetric), Nmr, 'red' Substate, Average Structure" . - PDB 4AIY "B Chain B, R6 Human Insulin Hexamer (Symmetric), Nmr, 'green' Substate, Average Structure" . - PDB 3AIY "B Chain B, R6 Human Insulin Hexamer (Symmetric), Nmr, Refined Average Structure" . - PDB 2AIY "B Chain B, R6 Human Insulin Hexamer (Symmetric), Nmr, 20 Structures" . - PDB 1AIY "B Chain B, R6 Human Insulin Hexamer (Symmetric), Nmr, 10 Structures" . - PDB 1AI0 "B Chain B, R6 Human Insulin Hexamer (Non-Symmetric), Nmr, 10 Structures" . - PDB 1EFE "A Chain A, An Active Mini-Proinsulin, M2pi" . - PDB 1FU2 "B Chain B, First Protein Structure Determined From X-Ray Powder Diffraction Data" . - PDB 1FUB "B Chain B, First Protein Structure Determined From X-Ray Powder Diffraction Data" . - PDB 1EVR "B Chain B, The Structure Of The ResorcinolINSULIN R6 HEXAMER" . - PDB 1EV6 "B Chain B, Structure Of The Monoclinic Form Of The M-CresolINSULIN R6 Hexamer" . - PDB 1EV3 "B Chain B, Structure Of The Rhombohedral Form Of The M-CresolINSULIN R6 Hexamer" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_insulin_B_chain - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common 'insulin B chain' - _Abbreviation_common ? - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 30 - _Mol_residue_sequence -; -FVNQHLCGSHLVEALYLVCG -ERGFFYTPKT -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 PHE 2 VAL 3 ASN 4 GLN 5 HIS - 6 LEU 7 CYS 8 GLY 9 SER 10 HIS - 11 LEU 12 VAL 13 GLU 14 ALA 15 LEU - 16 TYR 17 LEU 18 VAL 19 CYS 20 GLY - 21 GLU 22 ARG 23 GLY 24 PHE 25 PHE - 26 TYR 27 THR 28 PRO 29 LYS 30 THR - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-01 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1DEI "B Chain B, Desheptapeptide (B24-B30) Insulin" 130.43 23 100 100 1e-06 - PDB 1SDB "B Chain B, Porcine Desb1-2Despentapeptide(B26-B30) Insulin" 130.43 23 100 100 7e-07 - PDB 1HIS "B Chain B, Insulin (Human, Des-Pentapeptide (B26 - B 30)) (Nmr, Representative Plus 14 Structures)" 120.00 25 100 100 5e-08 - PDB 1PID "B Chain B, Bovine Despentapeptide Insulin" 120.00 25 100 100 5e-08 - PDB 1BZV "B Chain B,[d-Alab26]-Des(B27-B30)-Insulin-B26-Amide A SuperpotentSingle-Replacement Insulin Analogue, Nmr, MinimizedAverage Structure" 115.38 26 100 100 5e-08 - PDB 1HTV "B Chain B, Crystal Structure OfDestripeptide (B28-B30) Insulin" 111.11 27 100 100 2e-09 - PDB 1XDA "B Chain B, Structure Of Insulin" 103.45 29 100 100 8e-11 - PDB 2INS "B Chain B, Des-Phe B1 Insulin" 103.45 29 100 100 4e-10 - PDB 1AI0 "B Chain B, R6 Human Insulin Hexamer(Non-Symmetric), Nmr, 10 Structures" 100.00 30 100 100 2e-11 - PDB 1AIY "B Chain B, R6 Human Insulin Hexamer(Symmetric), Nmr, 10 Structures" 100.00 30 100 100 2e-11 - PDB 1APH "B Chain B, Insulin (Cubic) In 0.1m Sodium SaltSolution At Ph7" 100.00 30 100 100 8e-11 - PDB 1B17 "B Chain B, Ph Affects Glu B13 Switching AndSulfate Binding In Cubic Insulin Crystals (Ph 5.00Coordinates)" 100.00 30 100 100 8e-11 - PDB 1B18 "B Chain B, Ph Affects Glu B13 Switching AndSulfate Binding In Cubic Insulin Crystals (Ph 5.53Coordinates)" 100.00 30 100 100 8e-11 - PDB 1B19 "B Chain B, Ph Affects Glu B13 Switching AndSulfate Binding In Cubic Insulin Crystals (Ph 5.80Coordinates)" 100.00 30 100 100 8e-11 - PDB 1B2A "B Chain B, Ph Affects Glu B13 Switching AndSulfate Binding In Cubic Insulin Crystals (Ph 6.00Coordinates)" 100.00 30 100 100 8e-11 - PDB 1B2B "B Chain B, Ph Affects Glu B13 Switching AndSulfate Binding In Cubic Insulin Crystals (Ph 6.16Coordinates)" 100.00 30 100 100 8e-11 - PDB 1B2C "B Chain B, Ph Affects Glu B13 Switching AndSulfate Binding In Cubic Insulin Crystals (Ph 6.26Coordinates)" 100.00 30 100 100 8e-11 - PDB 1B2D "B Chain B, Ph Affects Glu B13 Switching AndSulfate Binding In Cubic Insulin Crystals (Ph 6.35Coordinates)" 100.00 30 100 100 8e-11 - PDB 1B2E "B Chain B, Ph Affects Glu B13 Switching AndSulfate Binding In Cubic Insulin Crystals (Ph 6.50Coordinates)" 100.00 30 100 100 8e-11 - PDB 1B2F "B Chain B, Ph Affects Glu B13 Switching AndSulfate Binding In Cubic Insulin Crystals (Ph 6.98Coordinates)" 100.00 30 100 100 8e-11 - PDB 1B2G "B Chain B, Ph Affects Glu B13 Switching AndSulfate Binding In Cubic Insulin Crystals (Ph 9.00Coordinates)" 100.00 30 100 100 8e-11 - PDB 1BEN "B Chain B, Insulin Complexed With4-Hydroxybenzamide" 100.00 30 100 100 8e-11 - PDB 1BPH "B Chain B, Insulin (Cubic) In 0.1m Sodium SaltSolution At Ph9" 100.00 30 100 100 8e-11 - PDB 1CPH "B Chain B, Insulin (Cubic) In 0.1m Sodium SaltSolution At Ph10" 100.00 30 100 100 8e-11 - PDB 1DPH "B Chain B, Insulin (Cubic) In 0.1m Sodium SaltSolution At Ph11" 100.00 30 100 100 8e-11 - PDB 1EV3 "B Chain B, Structure Of The RhombohedralForm Of The M-CresolINSULIN R6 Hexamer" 100.00 30 100 100 2e-11 - PDB 1EV6 "B Chain B, Structure Of The Monoclinic FormOf The M-CresolINSULIN R6 Hexamer" 100.00 30 100 100 2e-11 - PDB 1EVR "B Chain B, The Structure Of TheResorcinolINSULIN R6 HEXAMER" 100.00 30 100 100 2e-11 - PDB 1FU2 "B Chain B, First Protein StructureDetermined From X-Ray Powder Diffraction Data" 100.00 30 100 100 2e-11 - PDB 1FUB "B Chain B, First Protein StructureDetermined From X-Ray Powder Diffraction Data" 100.00 30 100 100 2e-11 - PDB 1G7A "B Chain B, 1.2 A Structure Of T3r3 HumanInsulin At 100 K" 100.00 30 100 100 2e-11 - PDB 1G7B "B Chain B, 1.3 A Structure Of T3r3 HumanInsulin At 100 K" 100.00 30 100 100 2e-11 - PDB 1GUJ "B Chain B, Insulin At Ph 2: StructuralAnalysis Of The Conditions Promoting Insulin FibreFormation." 100.00 30 100 100 2e-11 - PDB 1J73 "B Chain B, Crystal Structure Of An UnstableInsulin Analog With Native Activity." 100.00 30 100 100 2e-11 - PDB 1JCA "B Chain B, Non-Standard Design Of UnstableInsulin Analogues With Enhanced Activity" 100.00 30 100 100 2e-11 - PDB 1M5A "B Chain B, Crystal Structure Of2-Co(2+)-Insulin At 1.2a Resolution" 100.00 30 100 100 8e-11 - PDB 1MPJ "B Chain B, Mol_id: 1; Molecule: PhenolInsulin; Chain: A, B, C, D" 100.00 30 100 100 8e-11 - PDB 1MSO "B Chain B, T6 Human Insulin At 1.0 AResolution" 100.00 30 100 100 2e-11 - PDB 1OS3 "B Chain B, Dehydrated T6 Human Insulin At100 K" 100.00 30 100 100 2e-11 - PDB 1OS4 "B Chain B, Dehydrated T6 Human Insulin At295 K" 100.00 30 100 100 2e-11 - PDB 1Q4V "B Chain B, Crystal Structure OfAllo-Ilea2-Insulin, An Inactive Chiral Analogue:Implications For The Mechanism Of Receptor" 100.00 30 100 100 2e-11 - PDB 1SF1 "B Chain B, Nmr Structure Of Human InsulinUnder Amyloidogenic Condition, 15 Structures" 100.00 30 100 100 2e-11 - PDB 1TRZ "B Chain B, Insulin (T3r3) Complex With TwoZinc Ions" 100.00 30 100 100 2e-11 - PDB 1TYL "B Chain B, Insulin (T3r3) (Ph 6.4, 0.75 MNacl) Complexed With Two Zinc Ions And Tylenol(4'-Hydroxyacetanilide)" 100.00 30 100 100 2e-11 - PDB 1TYM "B Chain B, Insulin (T3r3) (Ph 5.6, 1.0 M Nacl)Complexed With Two Zinc Ions And Tylenol(4'-Hydroxyacetanilide)" 100.00 30 100 100 2e-11 - PDB 1WAV "B Chain B, Crystal Structure Of Form BMonoclinic Crystal Of Insulin" 100.00 30 100 100 8e-11 - PDB 1XGL "B Chain B, Human Insulin Disulfide Isomer,Nmr, 10 Structures" 100.00 30 100 100 2e-11 - PDB 1ZNI "B Chain B, Insulin" 100.00 30 100 100 8e-11 - PDB 1ZNJ "B Chain B, Insulin, Monoclinic Crystal Form" 100.00 30 100 100 2e-11 - PDB 2AIY "B Chain B, R6 Human Insulin Hexamer(Symmetric), Nmr, 20 Structures" 100.00 30 100 100 2e-11 - PDB 2HIU "B Chain B, Nmr Structure Of Human Insulin In20% Acetic Acid, Zinc-Free, 10 Structures" 100.00 30 100 100 2e-11 - PDB 2TCI "B Chain B, Mol_id: 1; Molecule: ThiocyanateInsulin; Chain: A, B, C, D" 100.00 30 100 100 8e-11 - PDB 3AIY "B Chain B, R6 Human Insulin Hexamer(Symmetric), Nmr, Refined Average Structure" 100.00 30 100 100 2e-11 - PDB 3INS "B Chain B, 2Zn-Insulin (Joint X-Ray AndNeutron Refinement)" 100.00 30 100 100 8e-11 - PDB 3MTH "B Chain B, Mol_id: 1; Molecule: MethylparabenInsulin; Chain: A, B, C, D" 100.00 30 100 100 8e-11 - PDB 4AIY "B Chain B, R6 Human Insulin Hexamer(Symmetric), Nmr, 'green' Substate, Average Structure" 100.00 30 100 100 2e-11 - PDB 4INS "B Chain B, Insulin" 100.00 30 100 100 8e-11 - PDB 5AIY "B Chain B, R6 Human Insulin Hexamer(Symmetric), Nmr, 'red' Substate, Average Structure" 100.00 30 100 100 2e-11 - PDB 7INS "B Chain B, Insulin Complex With Clupeine Z,Meta-Cresol, And Zinc" 100.00 30 100 100 8e-11 - PDB 9INS "B Chain B, Monovalent Cation Binding In CubicInsulin Crystals" 100.00 30 100 100 8e-11 - PDB 6INS "E Chain E, Insulin (Peptide-Linked, 29b - 1a,Des-30b)" 60.00 50 100 100 8e-11 - PDB 1EFE "A Chain A, An Active Mini-Proinsulin, M2pi" 50.00 60 100 100 2e-11 - DBJ BAB84110.1 "preproinsulin [Felis catus]" 27.27 110 100 100 8e-11 - EMBL CAA08766.1 "insulin [Homo sapiens]" 50.85 59 100 100 2e-11 - EMBL CAA23828.1 "preproinsulin [Homo sapiens]" 27.27 110 100 100 2e-11 - EMBL CAA43403.1 "Preproinsulin [Pan troglodytes]" 27.27 110 100 100 2e-11 - EMBL CAA43405.1 "Preproinsulin [Cercopithecus aethiops]" 27.27 110 100 100 2e-11 - EMBL CAA49913.1 "pre-proinsulin [Homo sapiens]" 27.27 110 100 100 2e-11 - GenBank AAA72171.1 "insulin B chain" 96.77 31 100 100 2e-11 - GenBank AAA59179.1 insulin 28.04 107 100 100 2e-11 - GenBank AAA36849.1 preproinsulin 27.27 110 100 100 2e-11 - GenBank AAN06933.1 "insulin precursor [Pan troglodytes]" 27.27 110 100 100 2e-11 - GenBank AAP36446.1 "Homo sapiens insulin [syntheticconstruct]" 27.03 111 100 100 2e-11 - PIR INEL "insulin - elephant" 58.82 51 100 100 2e-11 - PIR A42179 "insulin precursor - chimpanzee" 27.27 110 100 100 2e-11 - PIR B42179 "insulin precursor - green monkey" 27.27 110 100 100 2e-11 - PIR IPHU "insulin precursor [validated] - human" 27.27 110 100 100 2e-11 - PIR JQ0178 "insulin precursor - crab-eating macaque" 27.27 110 100 100 2e-11 - PRF 0510475A "insulin B,24/25-Leu" 100.00 30 100 100 2e-11 - PRF 560164A insulin 58.82 51 100 100 8e-11 - PRF 600165A insulin 58.82 51 100 100 2e-11 - PRF 1006230A insulin,pro- 34.88 86 100 100 2e-11 - PRF 0601246A insulin,prepro 27.27 110 100 100 2e-11 - REF NP_776351.1 "insulin [Bos taurus]" 28.57 105 100 100 8e-11 - REF NP_000198.1 "proinsulin precursor [Homo sapiens]" 27.27 110 100 100 2e-11 - SWISS-PROT ? "P01316_1 [Segment 1 of 2] Insulin" 100.00 30 100 100 2e-11 - SWISS-PROT P01308 "INS_HUMAN Insulin precursor" 27.27 110 100 100 2e-11 - SWISS-PROT P30406 "INS_MACFA Insulin precursor" 27.27 110 100 100 2e-11 - SWISS-PROT P30407 "INS_CERAE Insulin precursor" 27.27 110 100 100 2e-11 - SWISS-PROT P30410 "INS_PANTR Insulin precursor" 27.27 110 100 100 2e-11 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Genus - _Species - _Strain - - $insulin_B_chain human ? Homo sapiens generic - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - - $insulin_B_chain 'not available' - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - ? ? ? ? - - stop_ - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_condition_set_one - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 1.9 . na - temperature 298 . K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chem_shift_reference_par_set_one - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_group - _Chem_shift_units - _Chem_shift_value - - CD3COOH H 'residual CD2H' ppm 2.03 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_assignment_data_set_one - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_one - - stop_ - - _Sample_conditions_label $sample_condition_set_one - _Chem_shift_reference_set_label $chem_shift_reference_par_set_one - _Mol_system_component_name 'insulin B chain' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 PHE HA H 4.22 . 1 - 2 1 PHE HB2 H 3.11 . 1 - 3 1 PHE HB3 H 3.11 . 1 - 4 1 PHE HD1 H 7.16 . 1 - 5 1 PHE HD2 H 7.16 . 1 - 6 1 PHE HE1 H 7.30 . 1 - 7 1 PHE HE2 H 7.30 . 1 - 8 1 PHE HZ H 7.23 . 1 - 9 2 VAL H H 8.08 . 1 - 10 2 VAL HA H 4.08 . 1 - 11 2 VAL HB H 1.85 . 1 - 12 2 VAL HG1 H 0.79 . 1 - 13 2 VAL HG2 H 0.79 . 1 - 14 3 ASN H H 8.43 . 1 - 15 3 ASN HA H 4.67 . 1 - 16 3 ASN HB2 H 2.67 . 1 - 17 3 ASN HB3 H 2.67 . 1 - 18 3 ASN HD21 H 6.86 . 2 - 19 3 ASN HD22 H 7.48 . 2 - 20 4 GLN H H 8.35 . 1 - 21 4 GLN HA H 4.44 . 1 - 22 4 GLN HB2 H 2.05 . 1 - 23 4 GLN HB3 H 1.87 . 1 - 24 4 GLN HG2 H 2.21 . 1 - 25 4 GLN HG3 H 2.21 . 1 - 26 4 GLN HE21 H 6.74 . 2 - 27 4 GLN HE22 H 7.29 . 2 - 28 5 HIS H H 8.58 . 1 - 29 5 HIS HA H 4.44 . 1 - 30 5 HIS HB2 H 3.20 . 1 - 31 5 HIS HB3 H 3.51 . 1 - 32 5 HIS HD2 H 7.34 . 1 - 33 5 HIS HE1 H 8.54 . 1 - 34 6 LEU H H 8.93 . 1 - 35 6 LEU HA H 4.47 . 1 - 36 6 LEU HB2 H 1.72 . 1 - 37 6 LEU HB3 H 0.84 . 1 - 38 6 LEU HG H 1.56 . 1 - 39 6 LEU HD1 H 0.68 . 2 - 40 6 LEU HD2 H 0.84 . 2 - 41 7 CYS H H 8.30 . 1 - 42 7 CYS HA H 4.95 . 1 - 43 7 CYS HB2 H 2.91 . 2 - 44 7 CYS HB3 H 3.17 . 2 - 45 8 GLY H H 9.22 . 1 - 46 8 GLY HA2 H 3.81 . 2 - 47 8 GLY HA3 H 3.96 . 2 - 48 9 SER H H 9.02 . 1 - 49 9 SER HA H 4.08 . 1 - 50 9 SER HB2 H 3.84 . 1 - 51 9 SER HB3 H 3.84 . 1 - 52 10 HIS H H 7.96 . 1 - 53 10 HIS HA H 4.47 . 1 - 54 10 HIS HB2 H 3.52 . 1 - 55 10 HIS HB3 H 3.28 . 1 - 56 10 HIS HD2 H 7.43 . 1 - 57 10 HIS HE1 H 8.66 . 1 - 58 11 LEU H H 7.05 . 1 - 59 11 LEU HA H 3.96 . 1 - 60 11 LEU HB2 H 1.84 . 1 - 61 11 LEU HB3 H 1.24 . 1 - 62 11 LEU HG H 1.26 . 1 - 63 11 LEU HD1 H 0.74 . 2 - 64 11 LEU HD2 H 0.69 . 2 - 65 12 VAL H H 7.12 . 1 - 66 12 VAL HA H 3.28 . 1 - 67 12 VAL HB H 1.99 . 1 - 68 12 VAL HG1 H 0.88 . 1 - 69 12 VAL HG2 H 0.88 . 1 - 70 13 GLU H H 7.87 . 1 - 71 13 GLU HA H 4.04 . 1 - 72 13 GLU HB2 H 2.03 . 2 - 73 13 GLU HB3 H 2.11 . 2 - 74 13 GLU HG2 H 2.49 . 1 - 75 13 GLU HG3 H 2.49 . 1 - 76 14 ALA H H 7.68 . 1 - 77 14 ALA HA H 4.04 . 1 - 78 14 ALA HB H 1.44 . 1 - 79 15 LEU H H 8.00 . 1 - 80 15 LEU HA H 3.82 . 1 - 81 15 LEU HB2 H 1.28 . 1 - 82 15 LEU HB3 H 1.28 . 1 - 83 15 LEU HG H 1.41 . 1 - 84 15 LEU HD1 H 0.43 . 2 - 85 15 LEU HD2 H 0.62 . 2 - 86 16 TYR H H 8.06 . 1 - 87 16 TYR HA H 4.22 . 1 - 88 16 TYR HB2 H 3.08 . 1 - 89 16 TYR HB3 H 3.08 . 1 - 90 16 TYR HD1 H 7.06 . 1 - 91 16 TYR HD2 H 7.06 . 1 - 92 16 TYR HE1 H 6.72 . 1 - 93 16 TYR HE2 H 6.72 . 1 - 94 17 LEU H H 7.78 . 1 - 95 17 LEU HA H 4.04 . 1 - 96 17 LEU HB2 H 1.60 . 1 - 97 17 LEU HB3 H 1.87 . 1 - 98 17 LEU HG H 1.80 . 1 - 99 17 LEU HD1 H 0.87 . 1 - 100 17 LEU HD2 H 0.87 . 1 - 101 18 VAL H H 8.48 . 1 - 102 18 VAL HA H 3.80 . 1 - 103 18 VAL HB H 2.04 . 1 - 104 18 VAL HG1 H 0.83 . 2 - 105 18 VAL HG2 H 0.96 . 2 - 106 19 CYS H H 8.67 . 1 - 107 19 CYS HA H 4.73 . 1 - 108 19 CYS HB2 H 2.88 . 1 - 109 19 CYS HB3 H 3.22 . 1 - 110 20 GLY H H 7.68 . 1 - 111 20 GLY HA2 H 3.90 . 1 - 112 20 GLY HA3 H 3.90 . 1 - 113 21 GLU H H 8.36 . 1 - 114 21 GLU HA H 4.18 . 1 - 115 21 GLU HB2 H 2.04 . 2 - 116 21 GLU HB3 H 2.14 . 2 - 117 21 GLU HG2 H 2.48 . 1 - 118 21 GLU HG3 H 2.48 . 1 - 119 22 ARG H H 7.94 . 1 - 120 22 ARG HA H 4.17 . 1 - 121 22 ARG HB2 H 1.92 . 1 - 122 22 ARG HB3 H 1.92 . 1 - 123 22 ARG HG2 H 1.72 . 1 - 124 22 ARG HG3 H 1.72 . 1 - 125 22 ARG HD2 H 3.22 . 1 - 126 22 ARG HD3 H 3.22 . 1 - 127 22 ARG HE H 7.10 . 1 - 128 23 GLY H H 7.64 . 1 - 129 23 GLY HA2 H 3.79 . 2 - 130 23 GLY HA3 H 3.90 . 2 - 131 24 PHE H H 8.11 . 1 - 132 24 PHE HA H 4.19 . 1 - 133 24 PHE HB2 H 3.15 . 1 - 134 24 PHE HB3 H 3.08 . 1 - 135 24 PHE HD1 H 6.90 . 1 - 136 24 PHE HD2 H 6.90 . 1 - 137 24 PHE HE1 H 7.04 . 1 - 138 24 PHE HE2 H 7.04 . 1 - 139 25 PHE H H 8.20 . 1 - 140 25 PHE HA H 4.63 . 1 - 141 25 PHE HB2 H 2.97 . 2 - 142 25 PHE HB3 H 3.06 . 2 - 143 25 PHE HD1 H 7.14 . 1 - 144 25 PHE HD2 H 7.14 . 1 - 145 25 PHE HE1 H 7.22 . 1 - 146 25 PHE HE2 H 7.22 . 1 - 147 25 PHE HZ H 7.18 . 1 - 148 26 TYR H H 7.92 . 1 - 149 26 TYR HA H 4.58 . 1 - 150 26 TYR HB2 H 2.86 . 1 - 151 26 TYR HB3 H 2.86 . 1 - 152 26 TYR HD1 H 6.93 . 1 - 153 26 TYR HD2 H 6.93 . 1 - 154 26 TYR HE1 H 6.70 . 1 - 155 26 TYR HE2 H 6.70 . 1 - 156 27 THR H H 7.75 . 1 - 157 27 THR HA H 4.51 . 1 - 158 27 THR HB H 4.04 . 1 - 159 27 THR HG2 H 1.13 . 1 - 160 28 PRO HA H 4.28 . 1 - 161 28 PRO HB2 H 2.17 . 1 - 162 28 PRO HB3 H 2.17 . 1 - 163 28 PRO HG2 H 1.89 . 1 - 164 28 PRO HG3 H 1.89 . 1 - 165 28 PRO HD2 H 3.53 . 2 - 166 28 PRO HD3 H 3.60 . 2 - 167 29 LYS H H 8.17 . 1 - 168 29 LYS HA H 4.34 . 1 - 169 29 LYS HB2 H 1.72 . 2 - 170 29 LYS HB3 H 1.83 . 2 - 171 29 LYS HG2 H 1.42 . 1 - 172 29 LYS HG3 H 1.42 . 1 - 173 29 LYS HD2 H 1.64 . 1 - 174 29 LYS HD3 H 1.64 . 1 - 175 29 LYS HE2 H 3.53 . 2 - 176 29 LYS HE3 H 3.60 . 2 - 177 29 LYS HZ H 7.43 . 1 - 178 30 THR H H 7.95 . 1 - 179 30 THR HA H 4.33 . 1 - 180 30 THR HB H 4.33 . 1 - 181 30 THR HG2 H 1.13 . 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr16344.str.corr b/train_model/shifts/bmr16344.str.corr deleted file mode 100644 index 43e1659..0000000 --- a/train_model/shifts/bmr16344.str.corr +++ /dev/null @@ -1,1629 +0,0 @@ -data_16344 - -#Corrected using PDB structure: 1CQMB -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -# 50 Y N 122.11 111.47 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.05 N/A N/A N/A -0.41 -0.01 -# -#bmr16344.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr16344.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A -0.41 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 N/A N/A N/A +/-0.32 +/-0.06 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.918 N/A N/A N/A 0.859 0.751 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.132 N/A N/A N/A 1.501 0.291 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Solution structure and backbone dynamics of the ribosomal protein S6wt. -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Ohman Anders . . - 2 Oliveberg Mikael . . - 3 Oman Tommy . . - - stop_ - - _BMRB_accession_number 16344 - _BMRB_flat_file_name bmr16344.str - _Entry_type new - _Submission_date 2009-06-10 - _Accession_date 2009-06-10 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details 'Solution structure and backbone dynamics of the ribosomal protein S6wt.' - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 659 - '15N chemical shifts' 106 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2009-12-16 original author . - - stop_ - - loop_ - _Related_BMRB_accession_number - _Relationship - - 16345 'Solution structure of the permutant S6p3.' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_Citation_1 - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title 'The HD-exchange motions of ribosomal protein S6 are insensitive to reversal of the protein-folding pathway.' - _Citation_status published - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID 19966220 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Haglund Ellinor . . - 2 Lind Jesper . . - 3 Oman Tommy . . - 4 Ohman Anders . . - 5 Maler Lena . . - 6 Oliveberg Mikael . . - - stop_ - - _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' - _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' - _Journal_volume . - _Journal_issue . - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first . - _Page_last . - _Year 2009 - _Details . - - loop_ - _Keyword - - NMR - S6 - 'solution structure' - 'backbone dynamics' - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name PROTEIN - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - entity $entity - - stop_ - - _System_molecular_weight . - _System_physical_state native - _System_oligomer_state ? - _System_paramagnetic no - _System_thiol_state . - _Database_query_date . - _Details . - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_entity - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common entity - _Molecular_mass 11972.7 - _Mol_thiol_state 'not present' - - loop_ - _Biological_function - - 'A ribosomal protein involved in protein translation.' - - stop_ - - _Details 'Ribosomal protein S6 from Thermus thermophilus' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 101 - _Mol_residue_sequence -; -MRRYEVNIVLNPNLDQSQLA -LEKEIIQRALENYGARVEKV -EELGLRRLAYPIAKDPQGYF -LWYQVEMPEDRVNDLARELR -IRDNVRRVMVVKSQEPFLAN -A -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 ARG 3 ARG 4 TYR 5 GLU - 6 VAL 7 ASN 8 ILE 9 VAL 10 LEU - 11 ASN 12 PRO 13 ASN 14 LEU 15 ASP - 16 GLN 17 SER 18 GLN 19 LEU 20 ALA - 21 LEU 22 GLU 23 LYS 24 GLU 25 ILE - 26 ILE 27 GLN 28 ARG 29 ALA 30 LEU - 31 GLU 32 ASN 33 TYR 34 GLY 35 ALA - 36 ARG 37 VAL 38 GLU 39 LYS 40 VAL - 41 GLU 42 GLU 43 LEU 44 GLY 45 LEU - 46 ARG 47 ARG 48 LEU 49 ALA 50 TYR - 51 PRO 52 ILE 53 ALA 54 LYS 55 ASP - 56 PRO 57 GLN 58 GLY 59 TYR 60 PHE - 61 LEU 62 TRP 63 TYR 64 GLN 65 VAL - 66 GLU 67 MET 68 PRO 69 GLU 70 ASP - 71 ARG 72 VAL 73 ASN 74 ASP 75 LEU - 76 ALA 77 ARG 78 GLU 79 LEU 80 ARG - 81 ILE 82 ARG 83 ASP 84 ASN 85 VAL - 86 ARG 87 ARG 88 VAL 89 MET 90 VAL - 91 VAL 92 LYS 93 SER 94 GLN 95 GLU - 96 PRO 97 PHE 98 LEU 99 ALA 100 ASN - 101 ALA - - stop_ - - _Sequence_homology_query_date 2009-12-19 - _Sequence_homology_query_revised_last_date 2009-12-19 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1CQM "Protein Aggregation And Alzheimer's Disease: Crystallographic Analysis Of The Phenomenon. Engineered Version Of The Ribosomal Protein S6 Used As A Stable Scaffold To Study Oligomerization." 100.00 101 98.02 98.02 1.26e-48 - PDB 1CQN "Protein Aggregation And Alzheimer's Disease: Crystallographic Analysis Of The Phenomenon. Engineered Version Of The Ribosomal Protein S6 Used As A Stable Scaffold To Study Oligomerization" 100.00 101 98.02 98.02 1.26e-48 - PDB 1EG0 "Fitting Of Components With Known Structure Into An 11.5 A Cryo-Em Map Of The E.Coli 70s Ribosome" 96.04 97 100.00 100.00 7.49e-48 - PDB 1FJG "Structure Of The Thermus Thermophilus 30s Ribosomal Subunit In Complex With The Antibiotics Streptomycin, Spectinomycin, And Paromomycin" 100.00 101 100.00 100.00 4.73e-50 - PDB 1FKA "Structure Of Functionally Activated Small Ribosomal Subunit At 3.3 A Resolution" 100.00 101 100.00 100.00 4.73e-50 - PDB 1G1X "Structure Of Ribosomal Proteins S15, S6, S18, And 16s Ribosomal Rna" 97.03 98 100.00 100.00 2.75e-48 - PDB 1GIX "Crystal Structure Of The Ribosome At 5.5 A Resolution. This File, 1gix, Contains The 30s Ribosome Subunit, Three Trna, And Mrna Molecules. 50s Ribosome Subunit Is In The File 1giy" 100.00 101 100.00 100.00 4.73e-50 - PDB 1HNW "Structure Of The Thermus Thermophilus 30s Ribosomal Subunit In Complex With Tetracycline" 100.00 101 100.00 100.00 4.73e-50 - PDB 1HNX "Structure Of The Thermus Thermophilus 30s Ribosomal Subunit In Complex With Pactamycin" 100.00 101 100.00 100.00 4.73e-50 - PDB 1HNZ "Structure Of The Thermus Thermophilus 30s Ribosomal Subunit In Complex With Hygromycin B" 100.00 101 100.00 100.00 4.73e-50 - PDB 1HR0 "Crystal Structure Of Initiation Factor If1 Bound To The 30s Ribosomal Subunit" 100.00 101 100.00 100.00 4.73e-50 - PDB 1I94 "Crystal Structures Of The Small Ribosomal Subunit With Tetracycline, Edeine And If3" 100.00 101 100.00 100.00 4.73e-50 - PDB 1I95 "Crystal Structure Of The 30s Ribosomal Subunit From Thermus Thermophilus In Complex With Edeine" 100.00 101 100.00 100.00 4.73e-50 - PDB 1I96 "Crystal Structure Of The 30s Ribosomal Subunit From Thermus Thermophilus In Complex With The Translation Initiation Factor If3 (C-Terminal Domain)" 100.00 101 100.00 100.00 4.73e-50 - PDB 1I97 "Crystal Structure Of The 30s Ribosomal Subunit From Thermus Thermophilus In Complex With Tetracycline" 100.00 101 100.00 100.00 4.73e-50 - PDB 1IBK "Structure Of The Thermus Thermophilus 30s Ribosomal Subunit In Complex With The Antibiotic Paromomycin" 100.00 101 100.00 100.00 4.73e-50 - PDB 1IBL "Structure Of The Thermus Thermophilus 30s Ribosomal Subunit In Complex With A Messenger Rna Fragment And Cognate Transfer Rna Anticodon Stem-Loop Bound At The A Site And With The Antibiotic Paromomycin" 100.00 101 100.00 100.00 4.73e-50 - PDB 1IBM "Structure Of The Thermus Thermophilus 30s Ribosomal Subunit In Complex With A Messenger Rna Fragment And Cognate Transfer Rna Anticodon Stem-Loop Bound At The A Site" 100.00 101 100.00 100.00 4.73e-50 - PDB 1J5E "Structure Of The Thermus Thermophilus 30s Ribosomal Subunit" 100.00 101 100.00 100.00 4.73e-50 - PDB 1JGO "The Path Of Messenger Rna Through The Ribosome. This File, 1jgo, Contains The 30s Ribosome Subunit, Three Trna, And Mrna Molecules. 50s Ribosome Subunit Is In The File 1giy" 100.00 101 100.00 100.00 4.73e-50 - PDB 1JGP "The Path Of Messenger Rna Through The Ribosome. This File, 1jgp, Contains The 30s Ribosome Subunit, Three Trna, And Mrna Molecules. 50s Ribosome Subunit Is In The File 1giy" 100.00 101 100.00 100.00 4.73e-50 - PDB 1JGQ "The Path Of Messenger Rna Through The Ribosome. This File, 1jgq, Contains The 30s Ribosome Subunit, Three Trna, And Mrna Molecules. 50s Ribosome Subunit Is In The File 1giy" 100.00 101 100.00 100.00 4.73e-50 - PDB 1LOU "Ribosomal Protein S6" 100.00 101 99.01 99.01 1.70e-49 - PDB 1ML5 "Structure Of The E. Coli Ribosomal Termination Complex With Release Factor 2" 100.00 101 100.00 100.00 4.73e-50 - PDB 1N32 "Structure Of The Thermus Thermophilus 30s Ribosomal Subunit Bound To Codon And Near-Cognate Transfer Rna Anticodon Stem-Loop Mismatched At The First Codon Position At The A Site With Paromomycin" 100.00 101 100.00 100.00 4.73e-50 - PDB 1N33 "Structure Of The Thermus Thermophilus 30s Ribosomal Subunit Bound To Codon And Near-Cognate Transfer Rna Anticodon Stem-Loop Mismatched At The Second Codon Position At The A Site With Paromomycin" 100.00 101 100.00 100.00 4.73e-50 - PDB 1N34 "Structure Of The Thermus Thermophilus 30s Ribosomal Subunit In The Presence Of Codon And Crystallographically Disordered Near-Cognate Transfer Rna Anticodon Stem-Loop Mismatched At The First Codon Position" 100.00 101 100.00 100.00 4.73e-50 - PDB 1N36 "Structure Of The Thermus Thermophilus 30s Ribosomal Subunit In The Presence Of Crystallographically Disordered Codon And Near-Cognate Transfer Rna Anticodon Stem-Loop Mismatched At The Second Codon Position" 100.00 101 100.00 100.00 4.73e-50 - PDB 1PNS "Crystal Structure Of A Streptomycin Dependent Ribosome From E. Coli, 30s Subunit Of 70s Ribosome. This File, 1pns, Contains The 30s Subunit, Two Trnas, And One Mrna Molecule. The 50s Ribosomal Subunit Is In File 1pnu." 100.00 101 100.00 100.00 4.73e-50 - PDB 1PNX "Crystal Structure Of The Wild Type Ribosome From E. Coli, 30s Subunit Of 70s Ribosome. This File, 1pnx, Contains Only Molecules Of The 30s Ribosomal Subunit. The 50s Subunit Is In The Pdb File 1pny." 100.00 101 100.00 100.00 4.73e-50 - PDB 1QD7 "Partial Model For 30s Ribosomal Subunit" 96.04 97 100.00 100.00 7.49e-48 - PDB 1RIS "Crystal Structure Of The Ribosomal Protein S6 From Thermus Thermophilus" 100.00 101 100.00 100.00 4.73e-50 - PDB 1VOQ "Crystal Structure Of Five 70s Ribosomes From Escherichia Coli In Complex With Protein Y. This File Contains The 30s Subunit Of One 70s Ribosome. The Entire Crystal Structure Contains Five 70s Ribosomes And Is Described In Remark 400." 100.00 101 100.00 100.00 4.73e-50 - PDB 1VOS "Crystal Structure Of Five 70s Ribosomes From Escherichia Coli In Complex With Protein Y. This File Contains The 30s Subunit Of One 70s Ribosome. The Entire Crystal Structure Contains Five 70s Ribosomes And Is Described In Remark 400." 100.00 101 100.00 100.00 4.73e-50 - PDB 1VOV "Crystal Structure Of Five 70s Ribosomes From Escherichia Coli In Complex With Protein Y. This File Contains The 30s Subunit Of One 70s Ribosome. The Entire Crystal Structure Contains Five 70s Ribosomes And Is Described In Remark 400." 100.00 101 100.00 100.00 4.73e-50 - PDB 1VOX "Crystal Structure Of Five 70s Ribosomes From Escherichia Coli In Complex With Protein Y. This File Contains The 30s Subunit Of One 70s Ribosome. The Entire Crystal Structure Contains Five 70s Ribosomes And Is Described In Remark 400." 100.00 101 100.00 100.00 4.73e-50 - PDB 1VOZ "Crystal Structure Of Five 70s Ribosomes From Escherichia Coli In Complex With Protein Y. This File Contains The 30s Subunit Of One 70s Ribosome. The Entire Crystal Structure Contains Five 70s Ribosomes And Is Described In Remark 400." 100.00 101 100.00 100.00 4.73e-50 - PDB 1XMO "Crystal Structure Of Mnm5u34t6a37-Trnalysuuu Complexed With Aag-Mrna In The Decoding Center" 100.00 101 100.00 100.00 4.73e-50 - PDB 1XMQ "Crystal Structure Of T6a37-Asllysuuu Aaa-Mrna Bound To The Decoding Center" 100.00 101 100.00 100.00 4.73e-50 - PDB 1XNQ "Structure Of An Inosine-Adenine Wobble Base Pair Complex In The Context Of The Decoding Center" 100.00 101 100.00 100.00 4.73e-50 - PDB 1XNR "Crystal Structure Of An Inosine-Cytosine Wobble Base Pair In The Context Of The Decoding Center" 100.00 101 100.00 100.00 4.73e-50 - PDB 1YL4 "Crystal Structure Of 70s Ribosome With Thrs Operator And Trnas. 30s Subunit. The Coordinates For The 50s Subunit Are In The Pdb Entry 1yl3" 100.00 101 100.00 100.00 4.73e-50 - PDB 2B64 '30s Ribosomal Subunit, Trnas, Mrna And Release Factor Rf1 From A Crystal Structure Of The Whole Ribosomal Complex. This File Contains The 30s Subunit, Trnas, Mrna And Release Factor Rf1 From A Crystal Structure Of The Whole Ribosomal Complex". The Entire Crystal Structure Contains One 70s Ribosome, Trnas, Mrna And Release Factor Rf1 And Is Described In Remark 400.' 100.00 101 100.00 100.00 4.73e-50 - PDB 2B9M '30s Ribosomal Subunit, Trnas, Mrna And Release Factor Rf2 From A Crystal Structure Of The Whole Ribosomal Complex. This File Contains The 30s Ribosomal Subunit, Trnas, Mrna And Release Factor Rf2 From A Crystal Structure Of The Whole Ribosomal Complex". The Entire Crystal Structure Contains One 70s Ribosome, Trnas, Mrna And Release Factor Rf2 And Is Described In Remark 400.' 100.00 101 100.00 100.00 4.73e-50 - PDB 2B9O "30s Ribosomal Subunit, Trnas And Mrna From A Crystal Structure Of The Whole Ribosomal Complex With A Stop Codon In The A-Site. This File Contains The 30s Subunit, Trnas And Mrna From A Crystal Structure Of The Whole Ribosomal Complex With A Stop Codon In The A-Site And Is Described In Remark 400." 100.00 101 100.00 100.00 4.73e-50 - PDB 2BVZ "Mutant Of The Ribosomal Protein S6" 100.00 101 99.01 99.01 1.70e-49 - PDB 2BXJ "Double Mutant Of The Ribosomal Protein S6" 100.00 101 98.02 98.02 5.98e-49 - PDB 2E5L "A Snapshot Of The 30s Ribosomal Subunit Capturing Mrna Via The Shine- Dalgarno Interaction" 100.00 101 100.00 100.00 4.73e-50 - PDB 2F4V "30s Ribosome + Designer Antibiotic" 100.00 101 100.00 100.00 4.73e-50 - PDB 2HGI "Crystal Structure Of The 70s Thermus Thermophilus Ribosome Showing How The 16s 3'-End Mimicks Mrna E And P Codons. This Entry 2hgi Contains 30s Ribosomal Subunit. The 50s Ribosomal Subunit Can Be Found In Pdb Entry 2hgj." 100.00 101 100.00 100.00 4.73e-50 - PDB 2HGP "Crystal Structure Of The 70s Thermus Thermophilus Ribosome With Translocated And Rotated Shine-Dalgarno Duplex. This Entry 2hgp Contains 30s Ribosomal Subunit. The 50s Ribosomal Subunit Can Be Found In Pdb Entry 2hgq." 100.00 101 100.00 100.00 4.73e-50 - PDB 2HGR "70s T.Th. Ribosome Functional Complex With Mrna And E- And P-Site Trnas At 4.5a. This Entry 2hgr Contains 30s Ribosomal Subunit. The 50s Ribosomal Subunit Can Be Found In Pdb Entry 2hgu." 100.00 101 100.00 100.00 4.73e-50 - PDB 2HHH "Crystal Structure Of Kasugamycin Bound To The 30s Ribosomal Subunit" 100.00 101 100.00 100.00 4.73e-50 - PDB 2J00 "Structure Of The Thermus Thermophilus 70s Ribosome Complexed With Mrna, Trna And Paromomycin (Part 1 Of 4). This File Contains The 30s Subunit, Mrna, A-, P- And E- Site Trnas And Paromomycin For Molecule I." 100.00 101 100.00 100.00 4.73e-50 - PDB 2J02 "Structure Of The Thermus Thermophilus 70s Ribosome Complexed With Mrna, Trna And Paromomycin (Part 3 Of 4) This File Contains The 30s Subunit, Mrna, A-, P- And E- Site Trnas And Paromomycin For Molecule Ii." 100.00 101 100.00 100.00 4.73e-50 - PDB 2JL5 "Insights Into Translational Termination From The Structure Of Rf2 Bound To The Ribosome (Part 1 Of 4). This File Contains The 30s Subunit." 100.00 101 100.00 100.00 4.73e-50 - PDB 2JL7 "Insights Into Translational Termination From The Structure Of Rf2 Bound To The Ribosome (Part 3 Of 4). This File Contains The 30s Subunit." 100.00 101 100.00 100.00 4.73e-50 - PDB 2OW8 "Crystal Structure Of A 70s Ribosome-Trna Complex Reveals Functional Interactions And Rearrangements. This File, 2ow8, Contains The 30s Ribosome Subunit, Two Trna, And Mrna Molecules. 50s Ribosome Subunit Is In The File 1vsa." 100.00 101 100.00 100.00 4.73e-50 - PDB 2QNH "Interactions And Dynamics Of The Shine-Dalgarno Helix In The 70s Ribosome. This File, 2qnh, Contains The 30s Ribosome Subunit, Two Trna, And Mrna Molecules. 50s Ribosome Subunit Is In The File 1vsp." 100.00 101 100.00 100.00 4.73e-50 - PDB 2UU9 "Structure Of The Thermus Thermophilus 30s Ribosomal Subunit Complexed With A Valine-Asl With Cmo5u In Position 34 Bound To An Mrna With A Gug-Codon In The A-Site And Paromomycin." 100.00 101 100.00 100.00 4.73e-50 - PDB 2UUA "Structure Of The Thermus Thermophilus 30s Ribosomal Subunit Complexed With A Valine-Asl With Cmo5u In Position 34 Bound To An Mrna With A Guc-Codon In The A-Site And Paromomycin." 100.00 101 100.00 100.00 4.73e-50 - PDB 2UUB "Structure Of The Thermus Thermophilus 30s Ribosomal Subunit Complexed With A Valine-Asl With Cmo5u In Position 34 Bound To An Mrna With A Guu-Codon In The A-Site And Paromomycin." 100.00 101 100.00 100.00 4.73e-50 - PDB 2UUC "Structure Of The Thermus Thermophilus 30s Ribosomal Subunit Complexed With A Valine-Asl With Cmo5u In Position 34 Bound To An Mrna With A Gua-Codon In The A-Site And Paromomycin." 100.00 101 100.00 100.00 4.73e-50 - PDB 2UXB "Crystal Structure Of An Extended Trna Anticodon Stem Loop In Complex With Its Cognate Mrna Gggu In The Context Of The Thermus Thermophilus 30s Subunit." 100.00 101 100.00 100.00 4.73e-50 - PDB 2UXC "Crystal Structure Of An Extended Trna Anticodon Stem Loop In Complex With Its Cognate Mrna Ucgu In The Context Of The Thermus Thermophilus 30s Subunit." 100.00 101 100.00 100.00 4.73e-50 - PDB 2UXD "Crystal Structure Of An Extended Trna Anticodon Stem Loop In Complex With Its Cognate Mrna Cggg In The Context Of The Thermus Thermophilus 30s Subunit." 100.00 101 100.00 100.00 4.73e-50 - PDB 2V46 "Structure Of The Ribosome Recycling Factor Bound To The Thermus Thermophilus 70s Ribosome With Mrna, Asl-Phe And Trna-Fmet (Part 1 Of 4). This File Contains The 30s Subunit, Mrna, P-Site Asl, E-Site Trna And Rrf For Molecule 1." 100.00 101 100.00 100.00 4.73e-50 - PDB 2V48 "Structure Of The Ribosome Recycling Factor Bound To The Thermus Thermophilus 70s Ribosome With Mrna, Asl-Phe And Trna-Fmet (Part 3 Of 4). This File Contains The 30s Subunit, Mrna, P-Site Asl, E-Site Trna And Rrf For Molecule 2." 100.00 101 100.00 100.00 4.73e-50 - PDB 2VQE "Modified Uridines With C5-Methylene Substituents At The First Position Of The Trna Anticodon Stabilize U-G Wobble Pairing During Decoding" 100.00 101 100.00 100.00 4.73e-50 - PDB 2VQF "Modified Uridines With C5-Methylene Substituents At The First Position Of The Trna Anticodon Stabilize U-G Wobble Pairing During Decoding" 100.00 101 100.00 100.00 4.73e-50 - PDB 2WDG "Structure Of The Thermus Thermophilus 70s Ribosome In Complex With Mrna, Paromomycin, Acylated A-Site Trna, Deacylated P-Site Trna, And E-Site Trna. This File Contains The 30s Subunit A-,P-, And E-Site Trnas And Paromomycin For Molecule I." 100.00 101 100.00 100.00 4.73e-50 - PDB 2WDH "Structure Of The Thermus Thermophilus 70s Ribosome In Complex With Mrna, Paromomycin, Acylated A-Site Trna, Deacylated P-Site Trna, And E-Site Trna. This File Contains The 30s Subunit A-,P-, And E-Site Trnas And Paromomycin For Molecule Ii." 100.00 101 100.00 100.00 4.73e-50 - PDB 2WDK "Structure Of The Thermus Thermophilus 70s Ribosome In Complex With Mrna, Paromomycin, Acylated A- And P-Site Trnas, And E-Site Trna. This File Contains The 30s Subunit A-,P-, And E-Site Trnas And Paromomycin For Molecule I." 100.00 101 100.00 100.00 4.73e-50 - PDB 2WDM "Structure Of The Thermus Thermophilus 70s Ribosome In Complex With Mrna, Paromomycin, Acylated A- And P-Site Trnas, And E-Site Trna. This File Contains The 30s Subunit A-,P-, And E-Site Trnas And Paromomycin For Molecule Ii." 100.00 101 100.00 100.00 4.73e-50 - PDB 2WH1 "Insights Into Translational Termination From The Structure Of Rf2 Bound To The Ribosome" 100.00 101 100.00 100.00 4.73e-50 - PDB 2WH3 "Insights Into Translational Termination From The Structure Of Rf2 Bound To The Ribosome). This File Contains The 30s Subunit." 100.00 101 100.00 100.00 4.73e-50 - PDB 2WRI "The Structure Of The Ribosome With Elongation Factor G Trapped In The Post-Translocational State (Part 1 Of 4)." 100.00 101 100.00 100.00 4.73e-50 - PDB 2WRK "The Structure Of The Ribosome With Elongation Factor G Trapped In The Post-Translocational State (Part 3 Of 4)." 100.00 101 100.00 100.00 4.73e-50 - PDB 2WRN "The Crystal Structure Of The 70s Ribosome Bound To Ef-Tu And Trna (Part 1 Of 4)." 100.00 101 100.00 100.00 4.73e-50 - PDB 2WRQ "The Crystal Structure Of The 70s Ribosome Bound To Ef-Tu And Trna (Part 3 Of 4)." 100.00 101 100.00 100.00 4.73e-50 - PDB 2ZM6 "Crystal Structure Of The Thermus Thermophilus 30s Ribosomal Subunit" 100.00 101 100.00 100.00 4.73e-50 - PDB 3D5A "Structural Basis For Translation Termination On The 70s Ribosome. This File Contains The 30s Subunit, Release Factor 1 (Rf1), Two Trna, And Mrna Molecules Of One 70s Ribosome. The Entire Crystal Structure Contains Two 70s Ribosomes As Described In Remark 400." 100.00 101 100.00 100.00 4.73e-50 - PDB 3D5C "Structural Basis For Translation Termination On The 70s Ribosome. This File Contains The 30s Subunit, Release Factor 1 (Rf1), Two Trna, And Mrna Molecules Of The Second 70s Ribosome. The Entire Crystal Structure Contains Two 70s Ribosomes As Described In Remark 400." 100.00 101 100.00 100.00 4.73e-50 - PDB 3F1E "Crystal Structure Of A Translation Termination Complex Formed With Release Factor Rf2. This File Contains The 30s Subunit, Rf2, Two Trna, And Mrna Molecules Of One 70s Ribosome. The Entire Crystal Structure Contains Two 70s Ribosomes As Described In Remark 400." 100.00 101 100.00 100.00 4.73e-50 - PDB 3F1G "Crystal Structure Of A Translation Termination Complex Formed With Release Factor Rf2. This File Contains The 30s Subunit, Rf2, Two Trna, And Mrna Molecules Of The Second 70s Ribosome. The Entire Crystal Structure Contains Two 70s Ribosomes As Described In Remark 400." 100.00 101 100.00 100.00 4.73e-50 - PDB 3FIC "T. Thermophilus 70s Ribosome In Complex With Mrna, Trnas And Ef-Tu.Gdp.Kirromycin Ternary Complex, Fitted To A 6.4 A Cryo-Em Map. This File Contains The 30s Subunit And The Ligands" 100.00 101 100.00 100.00 4.73e-50 - PDB 3HUW "Structure Of Ef-P Bound To The 70s Ribosome; This File Contains The 30s Subunit, Mrna, P-Site Trna And Ef-P For Molecule I." 100.00 101 100.00 100.00 4.73e-50 - PDB 3HUY "Structure Of Ef-P Bound To The 70s Ribosome; This File Contains The 30s Subunit, Mrna, P-Site Trna And Ef-P For Molecule Ii." 100.00 101 100.00 100.00 4.73e-50 - PDB 3KIQ "Structure Of Rele Nuclease Bound To The 70s Ribosome (Precleavage State; Part 1 Of 4)" 100.00 101 100.00 100.00 4.73e-50 - PDB 3KIS "Structure Of Rele Nuclease Bound To The 70s Ribosome (Precleavage State; Part 3 Of 4)" 100.00 101 100.00 100.00 4.73e-50 - PDB 3KIU "Structure Of Rele Nuclease Bound To The 70s Ribosome (Postcleavage State; Part 1 Of 4)" 100.00 101 100.00 100.00 4.73e-50 - PDB 3KIX "Structure Of Rele Nuclease Bound To The 70s Ribosome (Postcleavage State; Part 3 Of 4)" 100.00 101 100.00 100.00 4.73e-50 - DBJ BAD70068 "30S ribosomal protein S6 (TS9) [Thermus thermophilus HB8]" 100.00 101 100.00 100.00 4.73e-50 - GB AAF27295 "ribosomal protein S6 [Thermus thermophilus]" 100.00 101 100.00 100.00 4.73e-50 - GB AAS82082 "SSU ribosomal protein S6P [Thermus thermophilus HB27]" 100.00 101 100.00 100.00 4.73e-50 - PIR S43389 "ribosomal protein S6 - Thermus sp" 100.00 101 100.00 100.00 4.73e-50 - REF YP_005709 "30S ribosomal protein S6 [Thermus thermophilus HB27]" 100.00 101 100.00 100.00 4.73e-50 - REF YP_143511 "30S ribosomal protein S6 [Thermus thermophilus HB8]" 100.00 101 100.00 100.00 4.73e-50 - SP P23370 "RecName: Full=30S ribosomal protein S6; AltName: Full=TS9" 100.00 101 100.00 100.00 4.73e-50 - SP P62666 "RecName: Full=30S ribosomal protein S6" 100.00 101 100.00 100.00 4.73e-50 - SP Q5SLP8 "RecName: Full=30S ribosomal protein S6; AltName: Full=TS9" 100.00 101 100.00 100.00 4.73e-50 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $entity 'Thermus thermophilus' 274 Bacteria . Thermus thermophilus - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Variant - _Vector_name - - $entity 'recombinant technology' . Escherichia coli BL21 pLysS pRSETA - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Concentration_min_value - _Concentration_max_value - _Isotopic_labeling - - $entity . mM 0.8 1.2 [U-15N] - MES 20 mM . . 'natural abundance' - 'sodium chloride' 50 mM . . 'natural abundance' - H2O 95 % . . 'natural abundance' - D2O 5 % . . 'natural abundance' - - stop_ - -save_ - - -save_sample_2 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Concentration_min_value - _Concentration_max_value - _Isotopic_labeling - - $entity . mM 0.8 1.2 'natural abundance' - 'sodium chloride' 50 mM . . 'natural abundance' - D2O 100 % . . 'natural abundance' - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_xwinnmr/TOPSPIN - _Saveframe_category software - - _Name xwinnmr/TOPSPIN - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Bruker Biospin' . . - - stop_ - - loop_ - _Task - - collection - - stop_ - - _Details . - -save_ - - -save_NMRPipe - _Saveframe_category software - - _Name NMRPipe - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . - - stop_ - - loop_ - _Task - - processing - - stop_ - - _Details . - -save_ - - -save_ANSIG - _Saveframe_category software - - _Name ANSIG - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - Kraulis . . - - stop_ - - loop_ - _Task - - 'chemical shift assignment' - 'data analysis' - 'peak picking' - - stop_ - - _Details . - -save_ - - -save_X-PLOR - _Saveframe_category software - - _Name X-PLOR - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - Brunger . . - - stop_ - - loop_ - _Task - - 'structure solution' - 'geometry optimization' - refinement - - stop_ - - _Details . - -save_ - - -save_AQUA - _Saveframe_category software - - _Name AQUA - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Rullmann, Doreleijers and Kaptein' . . - - stop_ - - loop_ - _Task - - 'data analysis' - - stop_ - - _Details . - -save_ - - -save_ProcheckNMR - _Saveframe_category software - - _Name ProcheckNMR - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Laskowski and MacArthur' . . - - stop_ - - loop_ - _Task - - 'structure solution' - - stop_ - - _Details . - -save_ - - -save_TALOS - _Saveframe_category software - - _Name TALOS - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Cornilescu, Delaglio and Bax' . . - - stop_ - - loop_ - _Task - - 'data analysis' - - stop_ - - _Details . - -save_ - - -save_Molmol - _Saveframe_category software - - _Name Molmol - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Koradi, Billeter and Wuthrich' . . - - stop_ - - loop_ - _Task - - 'structure solution' - - stop_ - - _Details . - -save_ - - -save_Mulder - _Saveframe_category software - - _Name Mulder - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'P. Padrta & V. Sklenar' . . - - stop_ - - loop_ - _Task - - 'data analysis' - - stop_ - - _Details . - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DRX - _Field_strength 600 - _Details . - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_2D_1H-15N_HSQC_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $sample_1 - -save_ - - -save_3D_1H-15N_TOCSY_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 1H-15N TOCSY' - _Sample_label $sample_1 - -save_ - - -save_3D_1H-15N_NOESY_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 1H-15N NOESY' - _Sample_label $sample_1 - -save_ - - -save_3D_HNHA_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNHA' - _Sample_label $sample_1 - -save_ - - -save_2D_DQF-COSY_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D DQF-COSY' - _Sample_label $sample_2 - -save_ - - -save_2D_1H-1H_TOCSY_6 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-1H TOCSY' - _Sample_label $sample_2 - -save_ - - -save_2D_1H-1H_NOESY_7 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-1H NOESY' - _Sample_label $sample_2 - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 298 . K - pH 6.3 . pH - pressure 1 . atm - 'ionic strength' 0.06 . M - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 - DSS C 13 'methyl protons' ppm 0.00 n/a indirect . . . 0.251449530 - DSS N 15 'methyl protons' ppm 0.00 n/a indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# The values other than 1 are used for those atoms with different # -# chemical shifts that cannot be assigned to stereospecific atoms # -# or to specific residues or chains. # -# # -# Index Value Definition # -# # -# 1 Unique (including isolated methyl protons, # -# geminal atoms, and geminal methyl # -# groups with identical chemical shifts) # -# (e.g. ILE HD11, HD12, HD13 protons) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups (e.g. ASP HB2 and HB3 # -# protons, LEU CD1 and CD2 carbons, or # -# LEU HD11, HD12, HD13 and HD21, HD22, # -# HD23 methyl protons) # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. TYR HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. LYS HG and # -# HD protons or TRP HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # -# 6 Intermolecular ambiguities (e.g. ASP 31 CA # -# in monomer 1 and ASP 31 CA in monomer 2 # -# of an asymmetrical homodimer, duplex # -# DNA assignments, or other assignments # -# that may apply to atoms in one or more # -# molecule in the molecular assembly) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Software_label - - $ANSIG - - stop_ - - loop_ - _Experiment_label - - '2D 1H-15N HSQC' - '3D 1H-15N TOCSY' - '3D 1H-15N NOESY' - '2D DQF-COSY' - '2D 1H-1H TOCSY' - '2D 1H-1H NOESY' - - stop_ - - loop_ - _Sample_label - - $sample_1 - $sample_2 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name entity - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 MET HA H 4.81 0.005 1 - 2 2 ARG H H 8.84 0.005 1 - 3 2 ARG HA H 4.71 0.005 1 - 4 2 ARG HB2 H 1.96 0.005 2 - 5 2 ARG N N 122.31 0.050 1 - 6 3 ARG H H 8.14 0.005 1 - 7 3 ARG HA H 5.35 0.005 1 - 8 3 ARG HB2 H 1.93 0.005 2 - 9 3 ARG HD2 H 3.22 0.005 1 - 10 3 ARG HD3 H 3.22 0.005 1 - 11 3 ARG N N 120.64 0.050 1 - 12 4 TYR H H 9.19 0.005 1 - 13 4 TYR HA H 5.06 0.005 1 - 14 4 TYR HB2 H 2.18 0.005 2 - 15 4 TYR HB3 H 2.75 0.005 2 - 16 4 TYR HD1 H 6.72 0.005 1 - 17 4 TYR HD2 H 6.72 0.005 1 - 18 4 TYR HE1 H 6.61 0.005 1 - 19 4 TYR HE2 H 6.61 0.005 1 - 20 4 TYR N N 121.96 0.050 1 - 21 5 GLU H H 9.36 0.005 1 - 22 5 GLU HA H 5.01 0.005 1 - 23 5 GLU HB2 H 2.02 0.005 1 - 24 5 GLU HB3 H 2.02 0.005 1 - 25 5 GLU HG2 H 2.37 0.005 1 - 26 5 GLU HG3 H 2.37 0.005 1 - 27 5 GLU N N 118.93 0.050 1 - 28 6 VAL H H 9.39 0.005 1 - 29 6 VAL HA H 4.48 0.005 1 - 30 6 VAL HB H 2.12 0.005 1 - 31 6 VAL HG1 H 0.68 0.005 1 - 32 6 VAL HG2 H 0.68 0.005 1 - 33 6 VAL N N 124.06 0.050 1 - 34 7 ASN H H 9.06 0.005 1 - 35 7 ASN HA H 5.55 0.005 1 - 36 7 ASN HB2 H 2.74 0.005 2 - 37 7 ASN HB3 H 2.96 0.005 2 - 38 7 ASN HD21 H 6.69 0.005 1 - 39 7 ASN HD22 H 7.46 0.005 1 - 40 7 ASN N N 125.40 0.050 1 - 41 7 ASN ND2 N 111.15 0.050 1 - 42 8 ILE H H 9.11 0.005 1 - 43 8 ILE HA H 4.85 0.005 1 - 44 8 ILE HB H 1.90 0.005 1 - 45 8 ILE HD1 H 1.68 0.005 1 - 46 8 ILE HG12 H 0.87 0.005 2 - 47 8 ILE HG13 H 1.10 0.005 2 - 48 8 ILE HG2 H 0.99 0.005 1 - 49 8 ILE N N 124.60 0.050 1 - 50 9 VAL H H 8.67 0.005 1 - 51 9 VAL HA H 4.52 0.005 1 - 52 9 VAL HB H 1.64 0.005 1 - 53 9 VAL HG1 H 0.10 0.005 2 - 54 9 VAL HG2 H 0.50 0.005 2 - 55 9 VAL N N 125.35 0.050 1 - 56 10 LEU H H 9.86 0.005 1 - 57 10 LEU HA H 5.34 0.005 1 - 58 10 LEU HB2 H 1.57 0.005 2 - 59 10 LEU HB3 H 2.02 0.005 2 - 60 10 LEU HD1 H 0.81 0.005 1 - 61 10 LEU HD2 H 0.81 0.005 1 - 62 10 LEU HG H 1.72 0.005 1 - 63 10 LEU N N 126.62 0.050 1 - 64 11 ASN H H 8.32 0.005 1 - 65 11 ASN HB2 H 2.84 0.005 1 - 66 11 ASN HB3 H 2.84 0.005 1 - 67 11 ASN HD21 H 7.29 0.005 1 - 68 11 ASN HD22 H 7.52 0.005 1 - 69 11 ASN N N 118.50 0.050 1 - 70 11 ASN ND2 N 111.56 0.050 1 - 71 12 PRO HA H 4.47 0.005 1 - 72 12 PRO HD2 H 4.07 0.005 1 - 73 12 PRO HD3 H 4.07 0.005 1 - 74 13 ASN H H 8.32 0.005 1 - 75 13 ASN HA H 4.81 0.005 1 - 76 13 ASN HB2 H 2.75 0.005 2 - 77 13 ASN HB3 H 2.96 0.005 2 - 78 13 ASN HD21 H 7.06 0.005 1 - 79 13 ASN HD22 H 7.66 0.005 1 - 80 13 ASN N N 118.30 0.050 1 - 81 13 ASN ND2 N 113.80 0.050 1 - 82 14 LEU H H 7.18 0.005 1 - 83 14 LEU HA H 4.38 0.005 1 - 84 14 LEU HB2 H 1.69 0.005 1 - 85 14 LEU HB3 H 1.69 0.005 1 - 86 14 LEU HD1 H 0.74 0.005 2 - 87 14 LEU HD2 H 0.83 0.005 2 - 88 14 LEU HG H 1.38 0.005 1 - 89 14 LEU N N 118.48 0.050 1 - 90 15 ASP H H 8.67 0.005 1 - 91 15 ASP HA H 4.70 0.005 1 - 92 15 ASP HB2 H 2.73 0.005 2 - 93 15 ASP HB3 H 3.23 0.005 2 - 94 15 ASP N N 121.74 0.050 1 - 95 16 GLN H H 8.55 0.005 1 - 96 16 GLN HA H 3.94 0.005 1 - 97 16 GLN HB2 H 2.15 0.005 1 - 98 16 GLN HB3 H 2.15 0.005 1 - 99 16 GLN HE21 H 6.94 0.005 1 - 100 16 GLN HE22 H 7.65 0.005 1 - 101 16 GLN HG2 H 2.51 0.005 1 - 102 16 GLN HG3 H 2.51 0.005 1 - 103 16 GLN N N 116.02 0.050 1 - 104 16 GLN NE2 N 113.04 0.050 1 - 105 17 SER H H 8.35 0.005 1 - 106 17 SER HA H 4.32 0.005 1 - 107 17 SER HB2 H 4.00 0.005 1 - 108 17 SER HB3 H 4.00 0.005 1 - 109 17 SER N N 116.70 0.050 1 - 110 18 GLN H H 8.68 0.005 1 - 111 18 GLN HA H 4.07 0.005 1 - 112 18 GLN HB2 H 2.05 0.005 2 - 113 18 GLN HB3 H 2.32 0.005 2 - 114 18 GLN HE21 H 6.76 0.005 1 - 115 18 GLN HE22 H 7.63 0.005 1 - 116 18 GLN HG2 H 2.45 0.005 2 - 117 18 GLN HG3 H 2.69 0.005 2 - 118 18 GLN N N 124.09 0.050 1 - 119 18 GLN NE2 N 112.05 0.050 1 - 120 19 LEU H H 8.79 0.005 1 - 121 19 LEU HA H 3.79 0.005 1 - 122 19 LEU HB2 H 1.43 0.005 2 - 123 19 LEU HB3 H 1.50 0.005 2 - 124 19 LEU HD1 H 0.38 0.005 2 - 125 19 LEU HG H 1.32 0.005 1 - 126 19 LEU N N 121.41 0.050 1 - 127 20 ALA H H 7.82 0.005 1 - 128 20 ALA HA H 4.01 0.005 1 - 129 20 ALA HB H 1.57 0.005 1 - 130 20 ALA N N 119.78 0.050 1 - 131 21 LEU H H 7.57 0.005 1 - 132 21 LEU HA H 4.25 0.005 1 - 133 21 LEU HB2 H 1.77 0.005 2 - 134 21 LEU HB3 H 1.88 0.005 2 - 135 21 LEU HD1 H 0.81 0.005 2 - 136 21 LEU HD2 H 0.96 0.005 2 - 137 21 LEU HG H 1.70 0.005 1 - 138 21 LEU N N 119.28 0.050 1 - 139 22 GLU H H 8.08 0.005 1 - 140 22 GLU HA H 4.15 0.005 1 - 141 22 GLU HB2 H 1.93 0.005 1 - 142 22 GLU HB3 H 1.93 0.005 1 - 143 22 GLU HG2 H 2.10 0.005 2 - 144 22 GLU HG3 H 2.66 0.005 2 - 145 22 GLU N N 116.73 0.050 1 - 146 23 LYS H H 8.40 0.005 1 - 147 23 LYS HA H 3.94 0.005 1 - 148 23 LYS HB2 H 1.96 0.005 1 - 149 23 LYS HB3 H 1.96 0.005 1 - 150 23 LYS HD2 H 1.69 0.005 1 - 151 23 LYS HD3 H 1.69 0.005 1 - 152 23 LYS HG2 H 1.46 0.005 1 - 153 23 LYS HG3 H 1.46 0.005 1 - 154 23 LYS N N 116.92 0.050 1 - 155 24 GLU H H 8.00 0.005 1 - 156 24 GLU HA H 4.13 0.005 1 - 157 24 GLU HB2 H 2.28 0.005 1 - 158 24 GLU HB3 H 2.28 0.005 1 - 159 24 GLU HG2 H 2.44 0.005 1 - 160 24 GLU HG3 H 2.44 0.005 1 - 161 24 GLU N N 121.53 0.050 1 - 162 25 ILE H H 8.12 0.005 1 - 163 25 ILE HA H 3.63 0.005 1 - 164 25 ILE HB H 2.03 0.005 1 - 165 25 ILE HD1 H 0.80 0.005 1 - 166 25 ILE HG12 H 1.18 0.005 2 - 167 25 ILE HG13 H 1.79 0.005 2 - 168 25 ILE HG2 H 0.91 0.005 1 - 169 25 ILE N N 121.38 0.050 1 - 170 26 ILE H H 8.31 0.005 1 - 171 26 ILE HA H 3.42 0.005 1 - 172 26 ILE HB H 1.89 0.005 1 - 173 26 ILE HD1 H 0.54 0.005 1 - 174 26 ILE HG2 H 0.78 0.005 1 - 175 26 ILE N N 121.69 0.050 1 - 176 27 GLN H H 8.17 0.005 1 - 177 27 GLN HA H 3.77 0.005 1 - 178 27 GLN HB2 H 2.22 0.005 2 - 179 27 GLN HB3 H 2.35 0.005 2 - 180 27 GLN HE21 H 6.67 0.005 1 - 181 27 GLN HE22 H 7.75 0.005 1 - 182 27 GLN HG2 H 2.48 0.005 1 - 183 27 GLN HG3 H 2.48 0.005 1 - 184 27 GLN N N 118.20 0.050 1 - 185 27 GLN NE2 N 110.96 0.050 1 - 186 28 ARG H H 8.15 0.005 1 - 187 28 ARG HA H 4.12 0.005 1 - 188 28 ARG HB2 H 1.94 0.005 1 - 189 28 ARG HB3 H 1.94 0.005 1 - 190 28 ARG HD2 H 3.27 0.005 1 - 191 28 ARG HD3 H 3.27 0.005 1 - 192 28 ARG HG2 H 1.80 0.005 1 - 193 28 ARG HG3 H 1.80 0.005 1 - 194 28 ARG N N 118.28 0.050 1 - 195 29 ALA H H 8.18 0.005 1 - 196 29 ALA HA H 4.32 0.005 1 - 197 29 ALA HB H 1.47 0.005 1 - 198 29 ALA N N 123.17 0.050 1 - 199 30 LEU H H 8.41 0.005 1 - 200 30 LEU HA H 3.77 0.005 1 - 201 30 LEU HB2 H 2.01 0.005 1 - 202 30 LEU HB3 H 2.01 0.005 1 - 203 30 LEU HD1 H 0.20 0.005 2 - 204 30 LEU HD2 H 1.09 0.005 2 - 205 30 LEU HG H 1.65 0.005 1 - 206 30 LEU N N 116.47 0.050 1 - 207 31 GLU H H 7.87 0.005 1 - 208 31 GLU HA H 4.17 0.005 1 - 209 31 GLU HB2 H 2.12 0.005 2 - 210 31 GLU HB3 H 2.22 0.005 2 - 211 31 GLU HG2 H 2.35 0.005 2 - 212 31 GLU HG3 H 2.54 0.005 2 - 213 31 GLU N N 117.02 0.050 1 - 214 32 ASN H H 8.71 0.005 1 - 215 32 ASN HA H 4.43 0.005 1 - 216 32 ASN HB2 H 2.66 0.005 2 - 217 32 ASN HB3 H 2.98 0.005 2 - 218 32 ASN HD21 H 6.73 0.005 1 - 219 32 ASN HD22 H 7.22 0.005 1 - 220 32 ASN N N 120.36 0.050 1 - 221 32 ASN ND2 N 111.86 0.050 1 - 222 33 TYR H H 7.88 0.005 1 - 223 33 TYR HA H 4.32 0.005 1 - 224 33 TYR HB2 H 2.67 0.005 2 - 225 33 TYR HB3 H 3.32 0.005 2 - 226 33 TYR HD1 H 7.43 0.005 1 - 227 33 TYR HD2 H 7.43 0.005 1 - 228 33 TYR HE1 H 6.75 0.005 1 - 229 33 TYR HE2 H 6.75 0.005 1 - 230 33 TYR N N 116.80 0.050 1 - 231 34 GLY H H 7.67 0.005 1 - 232 34 GLY HA2 H 3.80 0.005 1 - 233 34 GLY HA3 H 4.04 0.005 1 - 234 34 GLY N N 103.86 0.050 1 - 235 35 ALA H H 8.37 0.005 1 - 236 35 ALA HA H 4.96 0.005 1 - 237 35 ALA HB H 1.18 0.005 1 - 238 35 ALA N N 120.13 0.050 1 - 239 36 ARG H H 9.07 0.005 1 - 240 36 ARG HA H 4.58 0.005 1 - 241 36 ARG HB2 H 1.75 0.005 2 - 242 36 ARG HB3 H 1.92 0.005 2 - 243 36 ARG HG2 H 1.53 0.005 1 - 244 36 ARG HG3 H 1.53 0.005 1 - 245 36 ARG N N 122.84 0.050 1 - 246 37 VAL H H 9.11 0.005 1 - 247 37 VAL HA H 4.01 0.005 1 - 248 37 VAL HB H 2.19 0.005 1 - 249 37 VAL HG1 H 1.00 0.005 1 - 250 37 VAL HG2 H 1.00 0.005 1 - 251 37 VAL N N 126.46 0.050 1 - 252 38 GLU H H 9.22 0.005 1 - 253 38 GLU HA H 4.39 0.005 1 - 254 38 GLU HB2 H 1.89 0.005 2 - 255 38 GLU HB3 H 2.10 0.005 2 - 256 38 GLU HG2 H 2.32 0.005 1 - 257 38 GLU HG3 H 2.32 0.005 1 - 258 38 GLU N N 128.67 0.050 1 - 259 39 LYS H H 7.82 0.005 1 - 260 39 LYS HA H 4.67 0.005 1 - 261 39 LYS HB2 H 2.02 0.005 1 - 262 39 LYS HB3 H 2.02 0.005 1 - 263 39 LYS HD2 H 1.85 0.005 1 - 264 39 LYS HD3 H 1.85 0.005 1 - 265 39 LYS HG2 H 1.52 0.005 1 - 266 39 LYS HG3 H 1.52 0.005 1 - 267 39 LYS N N 116.48 0.050 1 - 268 40 VAL H H 8.41 0.005 1 - 269 40 VAL HA H 4.89 0.005 1 - 270 40 VAL HB H 1.88 0.005 1 - 271 40 VAL HG1 H 0.71 0.005 1 - 272 40 VAL HG2 H 0.71 0.005 1 - 273 40 VAL N N 121.32 0.050 1 - 274 41 GLU H H 9.52 0.005 1 - 275 41 GLU HA H 4.69 0.005 1 - 276 41 GLU HB2 H 1.91 0.005 1 - 277 41 GLU HB3 H 1.91 0.005 1 - 278 41 GLU HG2 H 2.00 0.005 2 - 279 41 GLU HG3 H 2.14 0.005 2 - 280 41 GLU N N 125.66 0.050 1 - 281 42 GLU H H 9.05 0.005 1 - 282 42 GLU HA H 4.66 0.005 1 - 283 42 GLU HB2 H 2.01 0.005 1 - 284 42 GLU HB3 H 2.01 0.005 1 - 285 42 GLU HG2 H 2.18 0.005 1 - 286 42 GLU HG3 H 2.18 0.005 1 - 287 42 GLU N N 126.56 0.050 1 - 288 43 LEU H H 7.89 0.005 1 - 289 43 LEU HA H 4.25 0.005 1 - 290 43 LEU HB2 H 1.57 0.005 2 - 291 43 LEU HB3 H 1.71 0.005 2 - 292 43 LEU HD1 H 0.84 0.005 2 - 293 43 LEU HD2 H 1.11 0.005 2 - 294 43 LEU HG H 1.37 0.005 1 - 295 43 LEU N N 126.52 0.050 1 - 296 44 GLY H H 7.84 0.005 1 - 297 44 GLY HA2 H 2.38 0.005 1 - 298 44 GLY HA3 H 3.94 0.005 1 - 299 44 GLY N N 104.74 0.050 1 - 300 45 LEU H H 8.58 0.005 1 - 301 45 LEU HA H 4.91 0.005 1 - 302 45 LEU HB2 H 1.75 0.005 1 - 303 45 LEU HB3 H 1.75 0.005 1 - 304 45 LEU HD1 H 0.99 0.005 1 - 305 45 LEU HD2 H 0.99 0.005 1 - 306 45 LEU HG H 1.50 0.005 1 - 307 45 LEU N N 122.08 0.050 1 - 308 46 ARG H H 8.90 0.005 1 - 309 46 ARG HA H 4.58 0.005 1 - 310 46 ARG HB2 H 1.37 0.005 2 - 311 46 ARG HB3 H 1.61 0.005 2 - 312 46 ARG HG2 H 1.13 0.005 2 - 313 46 ARG HG3 H 1.21 0.005 2 - 314 46 ARG N N 122.77 0.050 1 - 315 47 ARG H H 8.33 0.005 1 - 316 47 ARG HA H 4.43 0.005 1 - 317 47 ARG HB2 H 1.83 0.005 1 - 318 47 ARG HB3 H 1.83 0.005 1 - 319 47 ARG HG2 H 1.59 0.005 2 - 320 47 ARG HG3 H 1.72 0.005 2 - 321 47 ARG N N 120.04 0.050 1 - 322 48 LEU H H 8.35 0.005 1 - 323 48 LEU HA H 4.46 0.005 1 - 324 48 LEU HB2 H 1.64 0.005 1 - 325 48 LEU HB3 H 1.64 0.005 1 - 326 48 LEU HD1 H 0.83 0.005 1 - 327 48 LEU HD2 H 0.83 0.005 1 - 328 48 LEU HG H 1.38 0.005 1 - 329 48 LEU N N 124.57 0.050 1 - 330 49 ALA H H 7.97 0.005 1 - 331 49 ALA HA H 4.18 0.005 1 - 332 49 ALA HB H 1.36 0.005 1 - 333 49 ALA N N 130.42 0.050 1 - 334 50 TYR H H 8.59 0.005 1 - 335 50 TYR HA H 4.66 0.005 1 - 336 50 TYR HB2 H 3.14 0.005 1 - 337 50 TYR HB3 H 3.14 0.005 1 - 338 50 TYR N N 122.11 0.050 1 - 339 51 PRO HA H 4.55 0.005 1 - 340 52 ILE H H 8.26 0.005 1 - 341 52 ILE HA H 4.18 0.005 1 - 342 52 ILE HB H 1.88 0.005 1 - 343 52 ILE HG12 H 1.26 0.005 2 - 344 52 ILE HG13 H 1.55 0.005 2 - 345 52 ILE HG2 H 0.97 0.005 1 - 346 52 ILE N N 121.53 0.050 1 - 347 53 ALA H H 8.42 0.005 1 - 348 53 ALA HA H 4.36 0.005 1 - 349 53 ALA HB H 1.42 0.005 1 - 350 53 ALA N N 128.20 0.050 1 - 351 54 LYS H H 8.34 0.005 1 - 352 54 LYS HA H 4.32 0.005 1 - 353 54 LYS HB2 H 1.75 0.005 1 - 354 54 LYS HB3 H 1.75 0.005 1 - 355 54 LYS HG2 H 1.43 0.005 1 - 356 54 LYS HG3 H 1.43 0.005 1 - 357 54 LYS N N 120.46 0.050 1 - 358 55 ASP H H 8.24 0.005 1 - 359 55 ASP HB2 H 2.51 0.005 2 - 360 55 ASP HB3 H 2.76 0.005 2 - 361 55 ASP N N 121.53 0.050 1 - 362 56 PRO HA H 4.54 0.005 1 - 363 57 GLN H H 8.35 0.005 1 - 364 57 GLN HA H 5.11 0.005 1 - 365 57 GLN HB2 H 1.94 0.005 2 - 366 57 GLN HB3 H 2.15 0.005 2 - 367 57 GLN HE21 H 6.74 0.005 1 - 368 57 GLN HE22 H 7.45 0.005 1 - 369 57 GLN HG2 H 2.37 0.005 1 - 370 57 GLN HG3 H 2.37 0.005 1 - 371 57 GLN N N 118.90 0.050 1 - 372 57 GLN NE2 N 111.31 0.050 1 - 373 58 GLY H H 8.72 0.005 1 - 374 58 GLY HA2 H 3.59 0.005 1 - 375 58 GLY HA3 H 4.31 0.005 1 - 376 58 GLY N N 103.28 0.050 1 - 377 59 TYR H H 8.94 0.005 1 - 378 59 TYR HA H 4.74 0.005 1 - 379 59 TYR HB2 H 2.51 0.005 2 - 380 59 TYR HB3 H 3.16 0.005 2 - 381 59 TYR HD1 H 6.98 0.005 1 - 382 59 TYR HD2 H 6.98 0.005 1 - 383 59 TYR N N 123.13 0.050 1 - 384 60 PHE H H 9.21 0.005 1 - 385 60 PHE HA H 5.05 0.005 1 - 386 60 PHE HB2 H 2.85 0.005 2 - 387 60 PHE HB3 H 3.26 0.005 2 - 388 60 PHE HD1 H 7.45 0.005 1 - 389 60 PHE HD2 H 7.45 0.005 1 - 390 60 PHE N N 130.12 0.050 1 - 391 61 LEU H H 9.39 0.005 1 - 392 61 LEU HA H 5.05 0.005 1 - 393 61 LEU HB2 H 1.74 0.005 2 - 394 61 LEU HB3 H 1.97 0.005 2 - 395 61 LEU HD1 H 1.10 0.005 1 - 396 61 LEU HD2 H 1.10 0.005 1 - 397 61 LEU HG H 1.85 0.005 1 - 398 61 LEU N N 123.19 0.050 1 - 399 62 TRP H H 8.75 0.005 1 - 400 62 TRP HA H 5.55 0.005 1 - 401 62 TRP HB2 H 3.17 0.005 2 - 402 62 TRP HB3 H 3.28 0.005 2 - 403 62 TRP HD1 H 7.52 0.005 1 - 404 62 TRP HE1 H 10.47 0.005 1 - 405 62 TRP HE3 H 7.41 0.005 1 - 406 62 TRP HZ2 H 7.34 0.005 1 - 407 62 TRP N N 124.67 0.050 1 - 408 62 TRP NE1 N 130.89 0.050 1 - 409 63 TYR H H 8.59 0.005 1 - 410 63 TYR HA H 4.97 0.005 1 - 411 63 TYR HB2 H 2.50 0.005 2 - 412 63 TYR HB3 H 2.66 0.005 2 - 413 63 TYR HD1 H 6.89 0.005 1 - 414 63 TYR HD2 H 6.89 0.005 1 - 415 63 TYR HE1 H 6.62 0.005 1 - 416 63 TYR HE2 H 6.62 0.005 1 - 417 63 TYR N N 122.94 0.050 1 - 418 64 GLN H H 8.60 0.005 1 - 419 64 GLN HA H 4.87 0.005 1 - 420 64 GLN HB2 H 1.83 0.005 1 - 421 64 GLN HB3 H 1.83 0.005 1 - 422 64 GLN HE21 H 7.01 0.005 1 - 423 64 GLN HE22 H 7.72 0.005 1 - 424 64 GLN HG2 H 2.03 0.005 2 - 425 64 GLN HG3 H 2.25 0.005 2 - 426 64 GLN N N 122.67 0.050 1 - 427 64 GLN NE2 N 112.81 0.050 1 - 428 65 VAL H H 9.20 0.005 1 - 429 65 VAL HA H 5.67 0.005 1 - 430 65 VAL HB H 2.04 0.005 1 - 431 65 VAL HG1 H 0.68 0.005 2 - 432 65 VAL HG2 H 0.83 0.005 2 - 433 65 VAL N N 118.75 0.050 1 - 434 66 GLU H H 8.63 0.005 1 - 435 66 GLU HA H 5.33 0.005 1 - 436 66 GLU HB2 H 1.88 0.005 1 - 437 66 GLU HB3 H 1.88 0.005 1 - 438 66 GLU HG2 H 2.13 0.005 1 - 439 66 GLU HG3 H 2.13 0.005 1 - 440 66 GLU N N 121.10 0.050 1 - 441 67 MET H H 9.48 0.005 1 - 442 67 MET N N 121.85 0.050 1 - 443 68 PRO HA H 4.56 0.005 1 - 444 69 GLU H H 10.06 0.005 1 - 445 69 GLU HA H 4.44 0.005 1 - 446 69 GLU HB2 H 2.14 0.005 2 - 447 69 GLU HB3 H 2.21 0.005 2 - 448 69 GLU HG2 H 2.52 0.005 1 - 449 69 GLU HG3 H 2.52 0.005 1 - 450 69 GLU N N 126.44 0.050 1 - 451 70 ASP H H 8.76 0.005 1 - 452 70 ASP HA H 4.57 0.005 1 - 453 70 ASP HB2 H 2.76 0.005 2 - 454 70 ASP HB3 H 2.89 0.005 2 - 455 70 ASP N N 115.30 0.050 1 - 456 71 ARG H H 7.68 0.005 1 - 457 71 ARG HA H 4.85 0.005 1 - 458 71 ARG N N 116.11 0.050 1 - 459 72 VAL H H 6.95 0.005 1 - 460 72 VAL HA H 3.29 0.005 1 - 461 72 VAL HB H 1.67 0.005 1 - 462 72 VAL HG1 H 0.46 0.005 2 - 463 72 VAL HG2 H 0.56 0.005 2 - 464 72 VAL N N 119.56 0.050 1 - 465 73 ASN H H 8.29 0.005 1 - 466 73 ASN HA H 4.38 0.005 1 - 467 73 ASN HB2 H 2.71 0.005 2 - 468 73 ASN HB3 H 2.82 0.005 2 - 469 73 ASN HD21 H 6.94 0.005 1 - 470 73 ASN HD22 H 7.67 0.005 1 - 471 73 ASN N N 117.50 0.050 1 - 472 73 ASN ND2 N 112.95 0.050 1 - 473 74 ASP H H 7.99 0.005 1 - 474 74 ASP HA H 4.33 0.005 1 - 475 74 ASP HB2 H 2.62 0.005 2 - 476 74 ASP HB3 H 2.82 0.005 2 - 477 74 ASP N N 121.56 0.050 1 - 478 75 LEU H H 7.52 0.005 1 - 479 75 LEU HA H 3.06 0.005 1 - 480 75 LEU HB2 H 1.68 0.005 1 - 481 75 LEU HB3 H 1.68 0.005 1 - 482 75 LEU HD1 H 0.60 0.005 2 - 483 75 LEU HD2 H 0.95 0.005 2 - 484 75 LEU N N 121.80 0.050 1 - 485 76 ALA H H 7.94 0.005 1 - 486 76 ALA HA H 3.58 0.005 1 - 487 76 ALA HB H 1.31 0.005 1 - 488 76 ALA N N 119.12 0.050 1 - 489 77 ARG H H 7.62 0.005 1 - 490 77 ARG HA H 3.85 0.005 1 - 491 77 ARG HB2 H 1.91 0.005 1 - 492 77 ARG HB3 H 1.91 0.005 1 - 493 77 ARG HD2 H 3.20 0.005 1 - 494 77 ARG HD3 H 3.20 0.005 1 - 495 77 ARG HG2 H 1.56 0.005 2 - 496 77 ARG HG3 H 1.72 0.005 2 - 497 77 ARG N N 115.22 0.050 1 - 498 78 GLU H H 7.74 0.005 1 - 499 78 GLU HA H 4.00 0.005 1 - 500 78 GLU HB2 H 1.99 0.005 1 - 501 78 GLU HB3 H 1.99 0.005 1 - 502 78 GLU HG2 H 2.27 0.005 1 - 503 78 GLU HG3 H 2.27 0.005 1 - 504 78 GLU N N 119.02 0.050 1 - 505 79 LEU H H 8.18 0.005 1 - 506 79 LEU HA H 4.03 0.005 1 - 507 79 LEU HB2 H 1.93 0.005 1 - 508 79 LEU HB3 H 1.93 0.005 1 - 509 79 LEU HD1 H 0.59 0.005 2 - 510 79 LEU HD2 H 1.13 0.005 2 - 511 79 LEU N N 117.03 0.050 1 - 512 80 ARG H H 7.55 0.005 1 - 513 80 ARG HA H 3.96 0.005 1 - 514 80 ARG HB2 H 1.81 0.005 1 - 515 80 ARG HB3 H 1.81 0.005 1 - 516 80 ARG HD2 H 3.16 0.005 1 - 517 80 ARG HD3 H 3.16 0.005 1 - 518 80 ARG N N 112.89 0.050 1 - 519 81 ILE H H 7.28 0.005 1 - 520 81 ILE HA H 3.99 0.005 1 - 521 81 ILE HB H 2.02 0.005 1 - 522 81 ILE HD1 H 0.82 0.005 1 - 523 81 ILE HG12 H 1.39 0.005 2 - 524 81 ILE HG13 H 1.61 0.005 2 - 525 81 ILE HG2 H 0.98 0.005 1 - 526 81 ILE N N 115.15 0.050 1 - 527 82 ARG H H 6.85 0.005 1 - 528 82 ARG HA H 4.23 0.005 1 - 529 82 ARG HB2 H 1.78 0.005 2 - 530 82 ARG HB3 H 2.29 0.005 2 - 531 82 ARG HD2 H 3.43 0.005 1 - 532 82 ARG HD3 H 3.43 0.005 1 - 533 82 ARG HG2 H 2.00 0.005 1 - 534 82 ARG HG3 H 2.00 0.005 1 - 535 82 ARG N N 119.29 0.050 1 - 536 83 ASP H H 8.50 0.005 1 - 537 83 ASP HA H 4.35 0.005 1 - 538 83 ASP HB2 H 2.61 0.005 1 - 539 83 ASP HB3 H 2.61 0.005 1 - 540 83 ASP N N 123.29 0.050 1 - 541 84 ASN H H 8.88 0.005 1 - 542 84 ASN HA H 4.82 0.005 1 - 543 84 ASN HB2 H 2.62 0.005 2 - 544 84 ASN HB3 H 2.79 0.005 2 - 545 84 ASN HD21 H 7.33 0.005 1 - 546 84 ASN HD22 H 8.04 0.005 1 - 547 84 ASN N N 111.83 0.050 1 - 548 84 ASN ND2 N 115.60 0.050 1 - 549 85 VAL H H 7.80 0.005 1 - 550 85 VAL HA H 4.05 0.005 1 - 551 85 VAL HB H 2.38 0.005 1 - 552 85 VAL HG1 H 0.73 0.005 2 - 553 85 VAL HG2 H 0.85 0.005 2 - 554 85 VAL N N 121.71 0.050 1 - 555 86 ARG H H 9.29 0.005 1 - 556 86 ARG HA H 4.43 0.005 1 - 557 86 ARG N N 126.04 0.050 1 - 558 87 ARG H H 7.67 0.005 1 - 559 87 ARG HA H 4.56 0.005 1 - 560 87 ARG HB2 H 1.58 0.005 2 - 561 87 ARG HB3 H 1.69 0.005 2 - 562 87 ARG HD2 H 3.24 0.005 1 - 563 87 ARG HD3 H 3.24 0.005 1 - 564 87 ARG HG2 H 1.46 0.005 1 - 565 87 ARG HG3 H 1.46 0.005 1 - 566 87 ARG N N 116.45 0.050 1 - 567 88 VAL H H 8.90 0.005 1 - 568 88 VAL HA H 4.83 0.005 1 - 569 88 VAL HB H 1.83 0.005 1 - 570 88 VAL HG1 H 0.74 0.005 2 - 571 88 VAL HG2 H 0.82 0.005 2 - 572 88 VAL N N 123.34 0.050 1 - 573 89 MET H H 9.12 0.005 1 - 574 89 MET HA H 4.87 0.005 1 - 575 89 MET HB2 H 2.01 0.005 2 - 576 89 MET HB3 H 2.15 0.005 2 - 577 89 MET HG2 H 2.53 0.005 1 - 578 89 MET HG3 H 2.53 0.005 1 - 579 89 MET N N 126.84 0.050 1 - 580 90 VAL H H 9.01 0.005 1 - 581 90 VAL HA H 4.96 0.005 1 - 582 90 VAL HB H 1.92 0.005 1 - 583 90 VAL HG1 H 0.72 0.005 1 - 584 90 VAL HG2 H 0.72 0.005 1 - 585 90 VAL N N 127.36 0.050 1 - 586 91 VAL H H 9.20 0.005 1 - 587 91 VAL HA H 4.66 0.005 1 - 588 91 VAL HB H 2.21 0.005 1 - 589 91 VAL HG1 H 1.02 0.005 1 - 590 91 VAL HG2 H 1.02 0.005 1 - 591 91 VAL N N 125.86 0.050 1 - 592 92 LYS H H 8.91 0.005 1 - 593 92 LYS HA H 4.12 0.005 1 - 594 92 LYS HB2 H 1.80 0.005 1 - 595 92 LYS HB3 H 1.80 0.005 1 - 596 92 LYS HD2 H 1.70 0.005 1 - 597 92 LYS HD3 H 1.70 0.005 1 - 598 92 LYS HG2 H 1.43 0.005 1 - 599 92 LYS HG3 H 1.43 0.005 1 - 600 92 LYS N N 126.59 0.050 1 - 601 93 SER H H 8.05 0.005 1 - 602 93 SER HA H 4.40 0.005 1 - 603 93 SER HB2 H 3.52 0.005 2 - 604 93 SER HB3 H 3.73 0.005 2 - 605 93 SER N N 120.33 0.050 1 - 606 94 GLN H H 8.81 0.005 1 - 607 94 GLN HA H 4.32 0.005 1 - 608 94 GLN HB2 H 2.02 0.005 2 - 609 94 GLN HB3 H 2.16 0.005 2 - 610 94 GLN HE21 H 6.91 0.005 1 - 611 94 GLN HE22 H 7.68 0.005 1 - 612 94 GLN HG2 H 2.41 0.005 1 - 613 94 GLN HG3 H 2.41 0.005 1 - 614 94 GLN N N 123.69 0.050 1 - 615 94 GLN NE2 N 112.88 0.050 1 - 616 95 GLU H H 8.48 0.005 1 - 617 95 GLU HA H 4.58 0.005 1 - 618 95 GLU HB2 H 1.87 0.005 1 - 619 95 GLU HB3 H 1.87 0.005 1 - 620 95 GLU HG2 H 2.04 0.005 2 - 621 95 GLU HG3 H 2.30 0.005 2 - 622 95 GLU N N 123.74 0.050 1 - 623 96 PRO HA H 4.41 0.005 1 - 624 96 PRO HB2 H 2.01 0.005 2 - 625 96 PRO HB3 H 2.24 0.005 2 - 626 96 PRO HD2 H 3.74 0.005 1 - 627 96 PRO HD3 H 3.74 0.005 1 - 628 96 PRO HG2 H 1.81 0.005 1 - 629 96 PRO HG3 H 1.81 0.005 1 - 630 97 PHE H H 8.23 0.005 1 - 631 97 PHE HA H 4.65 0.005 1 - 632 97 PHE HB2 H 3.11 0.005 1 - 633 97 PHE HB3 H 3.11 0.005 1 - 634 97 PHE HD1 H 7.29 0.005 1 - 635 97 PHE HD2 H 7.29 0.005 1 - 636 97 PHE N N 119.74 0.050 1 - 637 98 LEU H H 8.12 0.005 1 - 638 98 LEU HA H 4.37 0.005 1 - 639 98 LEU HB2 H 1.57 0.005 1 - 640 98 LEU HB3 H 1.57 0.005 1 - 641 98 LEU HD1 H 0.89 0.005 1 - 642 98 LEU HD2 H 0.89 0.005 1 - 643 98 LEU N N 125.43 0.050 1 - 644 99 ALA H H 7.76 0.005 1 - 645 99 ALA HA H 4.07 0.005 1 - 646 99 ALA HB H 1.34 0.005 1 - 647 99 ALA N N 130.49 0.050 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr16362.str.corr b/train_model/shifts/bmr16362.str.corr deleted file mode 100644 index 742ccd5..0000000 --- a/train_model/shifts/bmr16362.str.corr +++ /dev/null @@ -1,2286 +0,0 @@ -data_16362 - -#Corrected using PDB structure: 1GWYA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 75 K HA 4.44 5.20 -# 81 A HA 3.95 2.84 -#112 S HA 4.18 5.13 -#132 E HA 3.40 4.10 -#174 S HA 4.91 5.63 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.05 -0.13 0.17 N/A -0.05 0.05 -# -#bmr16362.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr16362.str file): -#HA CA CB CO N HN -#N/A +0.02 +0.02 N/A -0.05 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.02 +/-0.10 +/-0.15 N/A +/-0.26 +/-0.05 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.885 0.980 0.996 N/A 0.905 0.714 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.157 0.638 0.889 N/A 1.685 0.339 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -1H, 13C and 15N NMR assignments of StnII-R29Q, a defective lipid binding mutant of the sea anemone actinoporin Sticholysin II. -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Castrillo Ines . . - 2 Bruix Marta . . - 3 Santoro Jorge . . - - stop_ - - _BMRB_accession_number 16362 - _BMRB_flat_file_name bmr16362.str - _Entry_type new - _Submission_date 2009-06-24 - _Accession_date 2009-06-24 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details . - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 1142 - '13C chemical shifts' 412 - '15N chemical shifts' 178 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2009-11-16 original author . - - stop_ - - loop_ - _Related_BMRB_accession_number - _Relationship - - 15927 '1H, 13C and 15N NMR resonance assignments of the actinoporin Sticholysin I' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title '(1)H, (13)C, and (15)N NMR assignments of StnII-R29Q, a defective lipid binding mutant of the sea anemone actinoporin Sticholysin II.' - _Citation_status published - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID 19768581 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Castrillo Ines . . - 2 Alegre-Cebollada Jorge . . - 3 Martinez-Del-Pozo Alvaro . . - 4 Gavilanes Jose G. . - 5 Bruix Marta . . - - stop_ - - _Journal_abbreviation 'Biomol NMR Assign' - _Journal_name_full 'Biomolecular NMR assignments' - _Journal_volume . - _Journal_issue . - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first . - _Page_last . - _Year 2009 - _Details . - - loop_ - _Keyword - - actinoporin - sticholysin - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name monomer - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - monomer $R29Q_StnII - - stop_ - - _System_molecular_weight 19286 - _System_physical_state native - _System_oligomer_state ? - _System_paramagnetic no - _System_thiol_state . - _Database_query_date . - _Details . - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_R29Q_StnII - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common R29Q_StnII - _Molecular_mass . - _Mol_thiol_state 'not present' - - loop_ - _Biological_function - - cytolysin - Hemolysis - 'ion transport' - - stop_ - - _Details . - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 175 - _Mol_residue_sequence -; -ALAGTIIAGASLTFQVLDKV -LEELGKVSQKIAVGIDNESG -GTWTALNAYFRSGTTDVILP -EFVPNTKALLYSGRKDTGPV -ATGAVAAFAYYMSSGNTLGV -MFSVPFDYNWYSNWWDVKIY -SGKRRADQGMYEDLYYGNPY -RGDNGWHEKNLGYGLRMKGI -MTSAGEAKMQIKISR -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 ALA 2 LEU 3 ALA 4 GLY 5 THR - 6 ILE 7 ILE 8 ALA 9 GLY 10 ALA - 11 SER 12 LEU 13 THR 14 PHE 15 GLN - 16 VAL 17 LEU 18 ASP 19 LYS 20 VAL - 21 LEU 22 GLU 23 GLU 24 LEU 25 GLY - 26 LYS 27 VAL 28 SER 29 GLN 30 LYS - 31 ILE 32 ALA 33 VAL 34 GLY 35 ILE - 36 ASP 37 ASN 38 GLU 39 SER 40 GLY - 41 GLY 42 THR 43 TRP 44 THR 45 ALA - 46 LEU 47 ASN 48 ALA 49 TYR 50 PHE - 51 ARG 52 SER 53 GLY 54 THR 55 THR - 56 ASP 57 VAL 58 ILE 59 LEU 60 PRO - 61 GLU 62 PHE 63 VAL 64 PRO 65 ASN - 66 THR 67 LYS 68 ALA 69 LEU 70 LEU - 71 TYR 72 SER 73 GLY 74 ARG 75 LYS - 76 ASP 77 THR 78 GLY 79 PRO 80 VAL - 81 ALA 82 THR 83 GLY 84 ALA 85 VAL - 86 ALA 87 ALA 88 PHE 89 ALA 90 TYR - 91 TYR 92 MET 93 SER 94 SER 95 GLY - 96 ASN 97 THR 98 LEU 99 GLY 100 VAL - 101 MET 102 PHE 103 SER 104 VAL 105 PRO - 106 PHE 107 ASP 108 TYR 109 ASN 110 TRP - 111 TYR 112 SER 113 ASN 114 TRP 115 TRP - 116 ASP 117 VAL 118 LYS 119 ILE 120 TYR - 121 SER 122 GLY 123 LYS 124 ARG 125 ARG - 126 ALA 127 ASP 128 GLN 129 GLY 130 MET - 131 TYR 132 GLU 133 ASP 134 LEU 135 TYR - 136 TYR 137 GLY 138 ASN 139 PRO 140 TYR - 141 ARG 142 GLY 143 ASP 144 ASN 145 GLY - 146 TRP 147 HIS 148 GLU 149 LYS 150 ASN - 151 LEU 152 GLY 153 TYR 154 GLY 155 LEU - 156 ARG 157 MET 158 LYS 159 GLY 160 ILE - 161 MET 162 THR 163 SER 164 ALA 165 GLY - 166 GLU 167 ALA 168 LYS 169 MET 170 GLN - 171 ILE 172 LYS 173 ILE 174 SER 175 ARG - - stop_ - - _Sequence_homology_query_date . - _Sequence_homology_query_revised_last_date . - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $R29Q_StnII 'E. coli' 562 Eubacteria . Escherichia coli - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $R29Q_StnII 'recombinant technology' . Escherichia coli . pQE60 - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $R29Q_StnII 0.5 mM '[U-13C]; [U-15N]' - H2O 90 % 'natural abundance' - D2O 10 % 'natural abundance' - - stop_ - -save_ - - -save_sample_2 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $R29Q_StnII 0.5 mM 'natural abundance' - D2O 100 % 'natural abundance' - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_SPARKY - _Saveframe_category software - - _Name SPARKY - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - Goddard . . - - stop_ - - loop_ - _Task - - 'peak picking' - 'data analysis' - 'chemical shift assignment' - - stop_ - - _Details . - -save_ - - -save_TOPSPIN - _Saveframe_category software - - _Name TOPSPIN - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Bruker Biospin' . . - - stop_ - - loop_ - _Task - - collection - processing - - stop_ - - _Details . - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model AV800 - _Field_strength 800.2 - _Details . - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_2D_1H-15N_HSQC_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $sample_1 - -save_ - - -save_2D_1H-13C_HSQC_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-13C HSQC' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCACB_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCACB' - _Sample_label $sample_1 - -save_ - - -save_3D_CBCA(CO)NH_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D CBCA(CO)NH' - _Sample_label $sample_1 - -save_ - - -save_3D_HN(CO)CA_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HN(CO)CA' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCA_6 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCA' - _Sample_label $sample_1 - -save_ - - -save_3D_HCCH-TOCSY_7 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HCCH-TOCSY' - _Sample_label $sample_1 - -save_ - - -save_3D_HNHA_8 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNHA' - _Sample_label $sample_1 - -save_ - - -save_3D_1H-15N_NOESY_9 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 1H-15N NOESY' - _Sample_label $sample_1 - -save_ - - -save_3D_1H-13C_NOESY_10 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 1H-13C NOESY' - _Sample_label $sample_1 - -save_ - - -save_2D_1H-1H_TOCSY_11 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-1H TOCSY' - _Sample_label $sample_2 - -save_ - - -save_2D_1H-1H_COSY_12 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-1H COSY' - _Sample_label $sample_2 - -save_ - - -save_2D_1H-1H_NOESY_13 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-1H NOESY' - _Sample_label $sample_2 - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 298 . K - pH 4 . pH - pressure 1 . atm - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.00000 - DSS C 13 'methyl protons' ppm 0 n/a indirect . . . 0.251449530 - DSS N 15 'methyl protons' ppm 0 n/a indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# The values other than 1 are used for those atoms with different # -# chemical shifts that cannot be assigned to stereospecific atoms # -# or to specific residues or chains. # -# # -# Index Value Definition # -# # -# 1 Unique (including isolated methyl protons, # -# geminal atoms, and geminal methyl # -# groups with identical chemical shifts) # -# (e.g. ILE HD11, HD12, HD13 protons) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups (e.g. ASP HB2 and HB3 # -# protons, LEU CD1 and CD2 carbons, or # -# LEU HD11, HD12, HD13 and HD21, HD22, # -# HD23 methyl protons) # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. TYR HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. LYS HG and # -# HD protons or TRP HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # -# 6 Intermolecular ambiguities (e.g. ASP 31 CA # -# in monomer 1 and ASP 31 CA in monomer 2 # -# of an asymmetrical homodimer, duplex # -# DNA assignments, or other assignments # -# that may apply to atoms in one or more # -# molecule in the molecular assembly) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Software_label - - $SPARKY - - stop_ - - loop_ - _Experiment_label - - '2D 1H-15N HSQC' - '2D 1H-13C HSQC' - '3D HNCACB' - '3D CBCA(CO)NH' - '3D HN(CO)CA' - '3D HNCA' - '3D HCCH-TOCSY' - '3D HNHA' - '3D 1H-15N NOESY' - '3D 1H-13C NOESY' - '2D 1H-1H TOCSY' - '2D 1H-1H COSY' - '2D 1H-1H NOESY' - - stop_ - - loop_ - _Sample_label - - $sample_1 - $sample_2 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name monomer - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 ALA HA H 4.08 0.005 1 - 2 1 ALA HB H 1.57 0.004 1 - 3 1 ALA CA C 51.82 0.087 1 - 4 1 ALA CB C 18.92 0.042 1 - 5 2 LEU H H 11.19 0.021 1 - 6 2 LEU HB2 H 1.35 0.000 2 - 7 2 LEU HB3 H 1.65 0.000 2 - 8 2 LEU HD1 H 0.78 0.000 1 - 9 2 LEU HD2 H 0.81 0.000 1 - 10 2 LEU N N 124.69 0.059 1 - 11 3 ALA H H 9.39 0.007 1 - 12 3 ALA HA H 3.90 0.007 1 - 13 3 ALA HB H 1.39 0.004 1 - 14 3 ALA CA C 53.88 0.047 1 - 15 3 ALA CB C 18.99 0.061 1 - 16 3 ALA N N 123.12 0.032 1 - 17 4 GLY H H 8.88 0.006 1 - 18 4 GLY HA2 H 3.61 0.003 2 - 19 4 GLY HA3 H 4.24 0.007 2 - 20 4 GLY CA C 45.21 0.062 1 - 21 4 GLY N N 107.22 0.039 1 - 22 5 THR H H 7.74 0.011 1 - 23 5 THR HA H 4.98 0.008 1 - 24 5 THR HB H 4.46 0.006 1 - 25 5 THR HG2 H 1.23 0.002 1 - 26 5 THR CA C 60.55 0.079 1 - 27 5 THR CB C 72.06 0.052 1 - 28 5 THR N N 111.82 0.026 1 - 29 6 ILE H H 7.79 0.011 1 - 30 6 ILE HA H 5.64 0.005 1 - 31 6 ILE HB H 1.91 0.002 1 - 32 6 ILE HD1 H 1.00 0.002 1 - 33 6 ILE HG12 H 1.62 0.003 2 - 34 6 ILE HG13 H 1.38 0.006 2 - 35 6 ILE HG2 H 1.08 0.005 1 - 36 6 ILE CA C 58.13 0.061 1 - 37 6 ILE CB C 41.22 0.061 1 - 38 6 ILE CD1 C 14.33 0.087 1 - 39 6 ILE CG1 C 25.73 0.070 1 - 40 6 ILE CG2 C 18.78 0.061 1 - 41 6 ILE N N 110.42 0.071 1 - 42 7 ILE H H 9.02 0.011 1 - 43 7 ILE HA H 4.84 0.014 1 - 44 7 ILE HB H 2.03 0.004 1 - 45 7 ILE HD1 H 0.79 0.008 1 - 46 7 ILE HG12 H 0.87 0.000 2 - 47 7 ILE HG13 H 1.31 0.004 2 - 48 7 ILE HG2 H 0.88 0.012 1 - 49 7 ILE CA C 59.07 0.058 1 - 50 7 ILE CB C 43.19 0.072 1 - 51 7 ILE CD1 C 14.09 0.038 1 - 52 7 ILE CG1 C 25.35 0.088 1 - 53 7 ILE CG2 C 17.94 0.081 1 - 54 7 ILE N N 116.89 0.073 1 - 55 8 ALA H H 8.72 0.011 1 - 56 8 ALA HA H 4.35 0.006 1 - 57 8 ALA HB H 1.52 0.009 1 - 58 8 ALA CA C 53.53 0.048 1 - 59 8 ALA CB C 17.59 0.058 1 - 60 8 ALA N N 123.92 0.042 1 - 61 9 GLY H H 9.41 0.014 1 - 62 9 GLY HA2 H 3.47 0.006 2 - 63 9 GLY HA3 H 3.71 0.008 2 - 64 9 GLY CA C 48.50 0.057 1 - 65 9 GLY N N 115.41 0.028 1 - 66 10 ALA H H 8.42 0.006 1 - 67 10 ALA HA H 4.18 0.006 1 - 68 10 ALA HB H 1.42 0.004 1 - 69 10 ALA CA C 53.66 0.042 1 - 70 10 ALA CB C 18.22 0.074 1 - 71 10 ALA N N 120.23 0.023 1 - 72 11 SER H H 7.80 0.005 1 - 73 11 SER HA H 4.51 0.005 1 - 74 11 SER HB2 H 4.05 0.004 2 - 75 11 SER HB3 H 4.12 0.007 2 - 76 11 SER CA C 58.34 0.036 1 - 77 11 SER CB C 64.17 0.047 1 - 78 11 SER N N 111.45 0.038 1 - 79 12 LEU H H 7.43 0.013 1 - 80 12 LEU HA H 4.04 0.005 1 - 81 12 LEU HB2 H 1.09 0.013 2 - 82 12 LEU HB3 H 2.26 0.012 2 - 83 12 LEU HD1 H 0.87 0.010 1 - 84 12 LEU HD2 H 0.87 0.010 1 - 85 12 LEU HG H 1.01 0.001 1 - 86 12 LEU N N 122.05 0.034 1 - 87 13 THR H H 6.83 0.011 1 - 88 13 THR HA H 4.95 0.005 1 - 89 13 THR HB H 4.82 0.007 1 - 90 13 THR HG2 H 1.27 0.001 1 - 91 13 THR CA C 59.22 0.042 1 - 92 13 THR CB C 74.26 0.063 1 - 93 13 THR N N 117.06 0.038 1 - 94 14 PHE H H 9.32 0.026 1 - 95 14 PHE HA H 4.41 0.005 1 - 96 14 PHE HB2 H 3.20 0.014 2 - 97 14 PHE HB3 H 3.37 0.016 2 - 98 14 PHE HD1 H 7.35 0.010 1 - 99 14 PHE HD2 H 7.35 0.010 1 - 100 14 PHE HE1 H 7.11 0.003 1 - 101 14 PHE HE2 H 7.11 0.003 1 - 102 14 PHE HZ H 6.71 0.006 1 - 103 14 PHE CA C 59.30 0.030 1 - 104 14 PHE CB C 36.91 0.072 1 - 105 14 PHE N N 120.71 0.042 1 - 106 15 GLN H H 8.16 0.003 1 - 107 15 GLN HA H 4.29 0.005 1 - 108 15 GLN HB2 H 2.12 0.003 2 - 109 15 GLN HB3 H 2.21 0.007 2 - 110 15 GLN HG2 H 2.54 0.003 1 - 111 15 GLN HG3 H 2.54 0.003 1 - 112 15 GLN CA C 60.09 0.035 1 - 113 15 GLN CB C 27.95 0.012 1 - 114 15 GLN CG C 34.72 0.051 1 - 115 15 GLN N N 118.70 0.000 1 - 116 16 VAL H H 7.48 0.004 1 - 117 16 VAL HA H 3.71 0.007 1 - 118 16 VAL HB H 2.28 0.005 1 - 119 16 VAL HG1 H 1.02 0.006 2 - 120 16 VAL HG2 H 1.25 0.008 2 - 121 16 VAL CA C 66.30 0.060 1 - 122 16 VAL CB C 32.26 0.070 1 - 123 16 VAL CG1 C 21.79 0.091 2 - 124 16 VAL CG2 C 22.65 0.047 2 - 125 16 VAL N N 120.90 0.041 1 - 126 17 LEU H H 7.45 0.017 1 - 127 17 LEU HA H 3.98 0.004 1 - 128 17 LEU HB2 H 1.15 0.005 2 - 129 17 LEU HB3 H 1.83 0.009 2 - 130 17 LEU HD1 H 0.65 0.005 1 - 131 17 LEU HD2 H 0.65 0.005 1 - 132 17 LEU HG H 0.81 0.009 1 - 133 17 LEU N N 117.93 0.062 1 - 134 18 ASP H H 8.62 0.015 1 - 135 18 ASP HA H 4.52 0.010 1 - 136 18 ASP HB2 H 2.63 0.019 2 - 137 18 ASP HB3 H 2.87 0.009 2 - 138 18 ASP CA C 57.69 0.072 1 - 139 18 ASP CB C 39.83 0.021 1 - 140 18 ASP N N 120.81 0.043 1 - 141 19 LYS H H 7.45 0.010 1 - 142 19 LYS HA H 4.14 0.006 1 - 143 19 LYS HB2 H 1.88 0.005 2 - 144 19 LYS HB3 H 2.17 0.006 2 - 145 19 LYS HD2 H 1.70 0.003 1 - 146 19 LYS HD3 H 1.70 0.003 1 - 147 19 LYS HE2 H 3.00 0.011 1 - 148 19 LYS HE3 H 3.00 0.011 1 - 149 19 LYS HG2 H 1.51 0.004 2 - 150 19 LYS HG3 H 1.70 0.005 2 - 151 19 LYS CA C 59.19 0.071 1 - 152 19 LYS CB C 31.47 0.051 1 - 153 19 LYS CD C 29.01 0.078 1 - 154 19 LYS CE C 41.92 0.027 1 - 155 19 LYS CG C 25.16 0.066 1 - 156 19 LYS N N 121.36 0.032 1 - 157 20 VAL H H 7.69 0.011 1 - 158 20 VAL HA H 3.66 0.006 1 - 159 20 VAL HB H 2.48 0.013 1 - 160 20 VAL HG1 H 1.00 0.004 2 - 161 20 VAL HG2 H 1.03 0.002 2 - 162 20 VAL CA C 66.04 0.059 1 - 163 20 VAL CB C 30.84 0.093 1 - 164 20 VAL CG1 C 22.81 0.029 1 - 165 20 VAL CG2 C 22.81 0.029 1 - 166 20 VAL N N 121.93 0.057 1 - 167 21 LEU H H 8.16 0.014 1 - 168 21 LEU HA H 3.99 0.011 1 - 169 21 LEU HB2 H 1.24 0.002 2 - 170 21 LEU HB3 H 2.23 0.005 2 - 171 21 LEU HD1 H 0.73 0.016 1 - 172 21 LEU HD2 H 0.73 0.016 1 - 173 21 LEU HG H 1.70 0.015 1 - 174 21 LEU N N 118.21 0.063 1 - 175 22 GLU H H 8.12 0.006 1 - 176 22 GLU HA H 4.05 0.013 1 - 177 22 GLU HB2 H 2.22 0.007 1 - 178 22 GLU HB3 H 2.22 0.007 1 - 179 22 GLU HG2 H 2.45 0.030 2 - 180 22 GLU HG3 H 2.55 0.029 2 - 181 22 GLU CA C 58.97 0.091 1 - 182 22 GLU CB C 28.67 0.096 1 - 183 22 GLU CG C 34.09 0.073 1 - 184 22 GLU N N 120.78 0.080 1 - 185 23 GLU H H 7.75 0.011 1 - 186 23 GLU HA H 4.29 0.008 1 - 187 23 GLU HB2 H 2.15 0.006 2 - 188 23 GLU HB3 H 2.33 0.008 2 - 189 23 GLU HG2 H 2.37 0.004 2 - 190 23 GLU HG3 H 2.95 0.012 2 - 191 23 GLU CA C 57.61 0.042 1 - 192 23 GLU CB C 28.42 0.079 1 - 193 23 GLU CG C 34.94 0.046 1 - 194 23 GLU N N 119.74 0.061 1 - 195 24 LEU H H 7.21 0.010 1 - 196 24 LEU HA H 4.24 0.006 1 - 197 24 LEU HB2 H 1.45 0.012 2 - 198 24 LEU HB3 H 1.96 0.017 2 - 199 24 LEU HD1 H 0.89 0.001 1 - 200 24 LEU HD2 H 0.89 0.001 1 - 201 24 LEU HG H 0.99 0.008 1 - 202 24 LEU N N 119.78 0.049 1 - 203 25 GLY H H 7.38 0.003 1 - 204 25 GLY HA2 H 3.87 0.007 2 - 205 25 GLY HA3 H 4.13 0.010 2 - 206 25 GLY CA C 44.62 0.094 1 - 207 25 GLY N N 103.86 0.028 1 - 208 26 LYS H H 8.59 0.005 1 - 209 26 LYS HA H 4.32 0.005 1 - 210 26 LYS HB2 H 1.73 0.006 2 - 211 26 LYS HB3 H 1.89 0.003 2 - 212 26 LYS HD2 H 1.71 0.003 1 - 213 26 LYS HD3 H 1.71 0.003 1 - 214 26 LYS HE2 H 3.02 0.002 1 - 215 26 LYS HE3 H 3.02 0.002 1 - 216 26 LYS HG2 H 1.38 0.005 2 - 217 26 LYS HG3 H 1.46 0.020 2 - 218 26 LYS CA C 56.41 0.046 1 - 219 26 LYS CB C 30.74 0.030 1 - 220 26 LYS CD C 29.24 0.119 1 - 221 26 LYS CE C 41.96 0.059 1 - 222 26 LYS CG C 24.70 0.069 1 - 223 26 LYS N N 122.26 0.040 1 - 224 27 VAL H H 7.62 0.006 1 - 225 27 VAL HA H 4.45 0.008 1 - 226 27 VAL HB H 2.05 0.004 1 - 227 27 VAL HG1 H 0.97 0.006 2 - 228 27 VAL HG2 H 0.98 0.005 2 - 229 27 VAL CA C 60.71 0.062 1 - 230 27 VAL CB C 33.98 0.045 1 - 231 27 VAL CG1 C 20.74 0.000 2 - 232 27 VAL CG2 C 21.47 0.047 2 - 233 27 VAL N N 122.60 0.049 1 - 234 28 SER H H 8.45 0.006 1 - 235 28 SER HA H 4.27 0.008 1 - 236 28 SER HB2 H 3.91 0.004 2 - 237 28 SER HB3 H 3.99 0.004 2 - 238 28 SER CA C 60.83 0.049 1 - 239 28 SER CB C 63.57 0.030 1 - 240 28 SER N N 118.03 0.052 1 - 241 29 GLN H H 7.24 0.000 1 - 242 29 GLN HA H 4.48 0.000 1 - 243 29 GLN HE21 H 6.46 0.003 2 - 244 29 GLN HE22 H 7.19 0.000 2 - 245 29 GLN N N 117.16 0.009 1 - 246 29 GLN NE2 N 111.17 0.005 1 - 247 30 LYS HA H 4.92 0.011 1 - 248 30 LYS HB2 H 1.75 0.005 2 - 249 30 LYS HB3 H 2.14 0.000 2 - 250 30 LYS CA C 54.61 0.069 1 - 251 30 LYS CB C 35.02 0.065 1 - 252 31 ILE H H 8.62 0.011 1 - 253 31 ILE HA H 5.27 0.006 1 - 254 31 ILE HB H 1.30 0.002 1 - 255 31 ILE HD1 H 0.30 0.002 1 - 256 31 ILE HG12 H 0.29 0.009 2 - 257 31 ILE HG13 H 0.98 0.012 2 - 258 31 ILE HG2 H -0.08 0.006 1 - 259 31 ILE CA C 57.88 0.055 1 - 260 31 ILE CB C 41.35 0.017 1 - 261 31 ILE CD1 C 15.57 0.070 1 - 262 31 ILE CG1 C 28.20 0.078 1 - 263 31 ILE CG2 C 13.65 0.088 1 - 264 31 ILE N N 116.21 0.040 1 - 265 32 ALA H H 7.98 0.013 1 - 266 32 ALA HA H 4.70 0.009 1 - 267 32 ALA HB H 1.26 0.008 1 - 268 32 ALA CA C 49.90 0.032 1 - 269 32 ALA CB C 25.14 0.051 1 - 270 32 ALA N N 127.91 0.037 1 - 271 33 VAL H H 8.68 0.016 1 - 272 33 VAL HA H 5.01 0.008 1 - 273 33 VAL HB H 1.86 0.005 1 - 274 33 VAL HG1 H 0.76 0.008 2 - 275 33 VAL HG2 H 1.10 0.005 2 - 276 33 VAL CA C 60.31 0.040 1 - 277 33 VAL CB C 35.25 0.066 1 - 278 33 VAL CG1 C 21.58 0.034 2 - 279 33 VAL CG2 C 21.61 0.000 2 - 280 33 VAL N N 122.13 0.022 1 - 281 34 GLY H H 9.06 0.012 1 - 282 34 GLY HA2 H 3.47 0.011 2 - 283 34 GLY HA3 H 6.00 0.009 2 - 284 34 GLY CA C 45.50 0.038 1 - 285 34 GLY N N 113.27 0.030 1 - 286 35 ILE H H 8.52 0.013 1 - 287 35 ILE HA H 5.42 0.011 1 - 288 35 ILE HB H 2.12 0.008 1 - 289 35 ILE HD1 H 1.16 0.004 1 - 290 35 ILE HG12 H 1.75 0.004 1 - 291 35 ILE HG13 H 1.75 0.004 1 - 292 35 ILE HG2 H 1.10 0.002 1 - 293 35 ILE CA C 59.61 0.019 1 - 294 35 ILE CB C 40.01 0.095 1 - 295 35 ILE CD1 C 14.65 0.043 1 - 296 35 ILE CG1 C 26.76 0.043 1 - 297 35 ILE CG2 C 17.31 0.047 1 - 298 35 ILE N N 121.70 0.044 1 - 299 36 ASP H H 9.43 0.012 1 - 300 36 ASP HA H 4.56 0.010 1 - 301 36 ASP HB2 H 2.67 0.004 2 - 302 36 ASP HB3 H 2.99 0.004 2 - 303 36 ASP CA C 53.27 0.074 1 - 304 36 ASP CB C 41.73 0.012 1 - 305 36 ASP N N 126.24 0.029 1 - 306 37 ASN H H 8.78 0.013 1 - 307 37 ASN HA H 4.49 0.009 1 - 308 37 ASN HB2 H 3.05 0.005 1 - 309 37 ASN HB3 H 3.05 0.005 1 - 310 37 ASN HD21 H 6.20 0.002 2 - 311 37 ASN HD22 H 7.13 0.002 2 - 312 37 ASN CA C 52.99 0.057 1 - 313 37 ASN CB C 36.19 0.044 1 - 314 37 ASN N N 125.80 0.029 1 - 315 37 ASN ND2 N 106.02 0.031 1 - 316 38 GLU H H 8.47 0.010 1 - 317 38 GLU HA H 5.02 0.007 1 - 318 38 GLU HB2 H 2.54 0.006 1 - 319 38 GLU HB3 H 2.54 0.006 1 - 320 38 GLU HG2 H 2.33 0.006 1 - 321 38 GLU HG3 H 2.33 0.006 1 - 322 38 GLU CA C 53.02 0.041 1 - 323 38 GLU CB C 26.31 0.064 1 - 324 38 GLU CG C 31.98 0.042 1 - 325 38 GLU N N 125.59 0.064 1 - 326 39 SER H H 8.93 0.017 1 - 327 39 SER HA H 4.09 0.007 1 - 328 39 SER HB2 H 4.11 0.006 2 - 329 39 SER HB3 H 4.43 0.007 2 - 330 39 SER CA C 60.38 0.060 1 - 331 39 SER CB C 66.11 0.067 1 - 332 39 SER N N 114.75 0.016 1 - 333 40 GLY H H 8.47 0.006 1 - 334 40 GLY HA2 H 3.51 0.007 2 - 335 40 GLY HA3 H 4.52 0.007 2 - 336 40 GLY CA C 45.15 0.051 1 - 337 40 GLY N N 111.59 0.082 1 - 338 41 GLY H H 7.47 0.006 1 - 339 41 GLY HA2 H 4.07 0.010 2 - 340 41 GLY HA3 H 4.56 0.020 2 - 341 41 GLY CA C 44.47 0.078 1 - 342 41 GLY N N 106.06 0.023 1 - 343 42 THR H H 8.76 0.004 1 - 344 42 THR HA H 4.30 0.008 1 - 345 42 THR HB H 4.08 0.006 1 - 346 42 THR HG2 H 1.24 0.006 1 - 347 42 THR CA C 62.82 0.054 1 - 348 42 THR CB C 70.06 0.098 1 - 349 42 THR CG2 C 23.04 0.072 1 - 350 42 THR N N 116.90 0.077 1 - 351 43 TRP H H 8.11 0.016 1 - 352 43 TRP HA H 5.96 0.006 1 - 353 43 TRP HB2 H 3.25 0.008 2 - 354 43 TRP HB3 H 3.33 0.006 2 - 355 43 TRP HD1 H 7.10 0.005 1 - 356 43 TRP HE1 H 8.82 0.007 1 - 357 43 TRP HE3 H 6.52 0.002 1 - 358 43 TRP HH2 H 6.92 0.004 1 - 359 43 TRP HZ2 H 7.06 0.002 1 - 360 43 TRP HZ3 H 6.92 0.002 1 - 361 43 TRP CA C 52.71 0.083 1 - 362 43 TRP CB C 32.89 0.088 1 - 363 43 TRP N N 126.32 0.035 1 - 364 43 TRP NE1 N 125.50 0.000 1 - 365 44 THR H H 9.64 0.012 1 - 366 44 THR HA H 5.69 0.008 1 - 367 44 THR HB H 4.26 0.005 1 - 368 44 THR HG2 H 1.46 0.008 1 - 369 44 THR CA C 60.93 0.043 1 - 370 44 THR CB C 71.52 0.068 1 - 371 44 THR CG2 C 21.24 0.104 1 - 372 44 THR N N 118.15 0.027 1 - 373 45 ALA H H 9.40 0.028 1 - 374 45 ALA HA H 3.01 0.006 1 - 375 45 ALA HB H 1.15 0.007 1 - 376 45 ALA CA C 54.56 0.028 1 - 377 45 ALA CB C 19.54 0.048 1 - 378 45 ALA N N 131.34 0.035 1 - 379 46 LEU H H 7.85 0.018 1 - 380 46 LEU HA H 4.63 0.018 1 - 381 46 LEU HB2 H 1.30 0.003 2 - 382 46 LEU HB3 H 1.73 0.015 2 - 383 46 LEU HD1 H 0.68 0.010 1 - 384 46 LEU HD2 H 0.68 0.010 1 - 385 46 LEU HG H 1.32 0.003 1 - 386 46 LEU N N 120.86 0.042 1 - 387 47 ASN H H 7.50 0.011 1 - 388 47 ASN HA H 4.70 0.010 1 - 389 47 ASN HB2 H 2.83 0.010 2 - 390 47 ASN HB3 H 3.04 0.006 2 - 391 47 ASN HD21 H 7.29 0.014 2 - 392 47 ASN HD22 H 8.08 0.009 2 - 393 47 ASN CA C 53.08 0.029 1 - 394 47 ASN CB C 39.45 0.064 1 - 395 47 ASN N N 114.33 0.032 1 - 396 47 ASN ND2 N 115.34 0.060 1 - 397 48 ALA H H 8.73 0.005 1 - 398 48 ALA HA H 5.03 0.005 1 - 399 48 ALA HB H 1.58 0.007 1 - 400 48 ALA CA C 50.99 0.062 1 - 401 48 ALA CB C 23.32 0.077 1 - 402 48 ALA N N 120.47 0.044 1 - 403 49 TYR H H 9.56 0.014 1 - 404 49 TYR HA H 4.90 0.004 1 - 405 49 TYR HB2 H 2.62 0.003 2 - 406 49 TYR HB3 H 2.70 0.005 2 - 407 49 TYR HD1 H 6.90 0.003 1 - 408 49 TYR HD2 H 6.90 0.003 1 - 409 49 TYR HE1 H 6.54 0.003 1 - 410 49 TYR HE2 H 6.54 0.003 1 - 411 49 TYR CA C 56.32 0.061 1 - 412 49 TYR CB C 40.10 0.051 1 - 413 49 TYR N N 125.00 0.029 1 - 414 50 PHE H H 8.61 0.004 1 - 415 50 PHE HA H 4.35 0.004 1 - 416 50 PHE HB2 H 2.41 0.011 2 - 417 50 PHE HB3 H 2.79 0.006 2 - 418 50 PHE HD1 H 7.18 0.004 1 - 419 50 PHE HD2 H 7.18 0.004 1 - 420 50 PHE HE1 H 7.33 0.004 1 - 421 50 PHE HE2 H 7.33 0.004 1 - 422 50 PHE CA C 56.92 0.037 1 - 423 50 PHE N N 126.85 0.034 1 - 424 51 ARG H H 7.95 0.008 1 - 425 51 ARG HA H 3.77 0.006 1 - 426 51 ARG HB2 H 0.86 0.005 2 - 427 51 ARG HB3 H 1.02 0.008 2 - 428 51 ARG HD2 H 2.58 0.004 2 - 429 51 ARG HD3 H 2.75 0.003 2 - 430 51 ARG HG2 H 1.18 0.002 2 - 431 51 ARG HG3 H 1.24 0.005 2 - 432 51 ARG CA C 56.38 0.070 1 - 433 51 ARG CB C 30.70 0.040 1 - 434 51 ARG CD C 42.74 0.062 1 - 435 51 ARG CG C 26.17 0.060 1 - 436 51 ARG N N 127.25 0.027 1 - 437 52 SER H H 8.03 0.005 1 - 438 52 SER HA H 4.70 0.011 1 - 439 52 SER HB2 H 3.43 0.009 2 - 440 52 SER HB3 H 3.73 0.007 2 - 441 52 SER CA C 58.02 0.057 1 - 442 52 SER CB C 65.92 0.067 1 - 443 52 SER N N 112.27 0.037 1 - 444 53 GLY H H 8.64 0.013 1 - 445 53 GLY HA2 H 3.77 0.012 2 - 446 53 GLY HA3 H 4.84 0.010 2 - 447 53 GLY CA C 45.02 0.059 1 - 448 53 GLY N N 112.88 0.029 1 - 449 54 THR H H 8.99 0.014 1 - 450 54 THR HA H 3.51 0.013 1 - 451 54 THR HB H 3.92 0.009 1 - 452 54 THR HG2 H 0.80 0.008 1 - 453 54 THR CA C 59.09 0.070 1 - 454 54 THR CB C 68.64 0.029 1 - 455 54 THR CG2 C 17.97 0.023 1 - 456 54 THR N N 111.72 0.039 1 - 457 55 THR H H 7.69 0.010 1 - 458 55 THR HA H 4.52 0.009 1 - 459 55 THR HB H 4.13 0.007 1 - 460 55 THR HG2 H 1.10 0.008 1 - 461 55 THR CA C 58.97 0.033 1 - 462 55 THR CB C 68.67 0.070 1 - 463 55 THR CG2 C 19.73 0.000 1 - 464 55 THR N N 112.74 0.023 1 - 465 56 ASP H H 8.87 0.011 1 - 466 56 ASP HA H 4.91 0.003 1 - 467 56 ASP HB2 H 2.44 0.002 2 - 468 56 ASP HB3 H 2.87 0.025 2 - 469 56 ASP CA C 53.81 0.074 1 - 470 56 ASP CB C 42.74 0.077 1 - 471 56 ASP N N 124.02 0.073 1 - 472 57 VAL H H 7.95 0.014 1 - 473 57 VAL HA H 4.77 0.011 1 - 474 57 VAL HB H 2.23 0.007 1 - 475 57 VAL HG1 H 0.76 0.004 2 - 476 57 VAL HG2 H 0.78 0.004 2 - 477 57 VAL CA C 59.58 0.071 1 - 478 57 VAL CB C 34.79 0.070 1 - 479 57 VAL CG1 C 18.62 0.010 2 - 480 57 VAL CG2 C 21.11 0.039 2 - 481 57 VAL N N 114.11 0.023 1 - 482 58 ILE H H 8.18 0.003 1 - 483 58 ILE HA H 4.39 0.008 1 - 484 58 ILE HB H 1.88 0.004 1 - 485 58 ILE HD1 H 0.94 0.006 1 - 486 58 ILE HG12 H 1.25 0.004 2 - 487 58 ILE HG13 H 1.51 0.004 2 - 488 58 ILE HG2 H 1.04 0.004 1 - 489 58 ILE CA C 59.81 0.063 1 - 490 58 ILE CB C 39.53 0.099 1 - 491 58 ILE CD1 C 12.88 0.082 1 - 492 58 ILE CG1 C 27.15 0.067 1 - 493 58 ILE CG2 C 17.41 0.029 1 - 494 58 ILE N N 120.41 0.059 1 - 495 59 LEU H H 7.97 0.038 1 - 496 59 LEU HA H 4.05 0.005 1 - 497 59 LEU HB2 H 1.22 0.004 2 - 498 59 LEU HB3 H 1.39 0.013 2 - 499 59 LEU HD1 H -0.12 0.002 2 - 500 59 LEU HD2 H 0.27 0.004 2 - 501 59 LEU HG H 1.32 0.002 1 - 502 59 LEU N N 126.86 0.039 1 - 503 60 PRO HA H 4.29 0.004 1 - 504 60 PRO HB2 H 1.77 0.007 2 - 505 60 PRO HB3 H 2.28 0.004 2 - 506 60 PRO HD2 H 3.70 0.004 1 - 507 60 PRO HD3 H 3.70 0.004 1 - 508 60 PRO HG2 H 2.18 0.004 2 - 509 60 PRO HG3 H 1.89 0.002 2 - 510 60 PRO CA C 63.58 0.039 1 - 511 60 PRO CB C 31.68 0.077 1 - 512 60 PRO CD C 49.60 0.043 1 - 513 60 PRO CG C 28.35 0.089 1 - 514 61 GLU H H 8.71 0.006 1 - 515 61 GLU HA H 3.88 0.008 1 - 516 61 GLU HB2 H 1.83 0.008 2 - 517 61 GLU HB3 H 2.12 0.007 2 - 518 61 GLU HG2 H 1.86 0.007 2 - 519 61 GLU HG3 H 2.06 0.005 2 - 520 61 GLU CA C 60.07 0.080 1 - 521 61 GLU CB C 28.78 0.084 1 - 522 61 GLU CG C 32.32 0.066 1 - 523 61 GLU N N 125.43 0.040 1 - 524 62 PHE H H 7.77 0.012 1 - 525 62 PHE HA H 5.92 0.011 1 - 526 62 PHE HB2 H 2.95 0.005 2 - 527 62 PHE HB3 H 3.06 0.009 2 - 528 62 PHE HD1 H 7.40 0.007 1 - 529 62 PHE HD2 H 7.40 0.007 1 - 530 62 PHE HE1 H 7.46 0.001 1 - 531 62 PHE HE2 H 7.46 0.001 1 - 532 62 PHE CA C 55.47 0.082 1 - 533 62 PHE CB C 42.50 0.024 1 - 534 62 PHE N N 112.64 0.049 1 - 535 63 VAL H H 9.13 0.017 1 - 536 63 VAL HA H 4.51 0.008 1 - 537 63 VAL HB H 2.03 0.011 1 - 538 63 VAL HG1 H 0.60 0.006 2 - 539 63 VAL HG2 H 0.86 0.003 2 - 540 63 VAL CA C 58.86 0.066 1 - 541 63 VAL CB C 32.77 0.050 1 - 542 63 VAL CG1 C 21.32 0.077 2 - 543 63 VAL CG2 C 20.55 0.020 2 - 544 63 VAL N N 121.17 0.032 1 - 545 64 PRO HA H 4.51 0.003 1 - 546 64 PRO HB2 H 2.43 0.008 2 - 547 64 PRO HB3 H 1.68 0.006 2 - 548 64 PRO HD2 H 3.29 0.011 2 - 549 64 PRO HD3 H 3.80 0.011 2 - 550 64 PRO HG2 H 2.05 0.008 2 - 551 64 PRO HG3 H 1.90 0.009 2 - 552 64 PRO CA C 62.08 0.050 1 - 553 64 PRO CB C 32.25 0.046 1 - 554 64 PRO CD C 51.33 0.058 1 - 555 64 PRO CG C 27.10 0.071 1 - 556 65 ASN H H 8.56 0.003 1 - 557 65 ASN HA H 4.26 0.011 1 - 558 65 ASN HB2 H 2.15 0.006 2 - 559 65 ASN HB3 H 2.48 0.009 2 - 560 65 ASN HD21 H 7.13 0.004 2 - 561 65 ASN HD22 H 7.88 0.009 2 - 562 65 ASN CA C 54.70 0.043 1 - 563 65 ASN CB C 39.33 0.068 1 - 564 65 ASN N N 118.07 0.031 1 - 565 65 ASN ND2 N 116.57 0.036 1 - 566 66 THR H H 9.20 0.008 1 - 567 66 THR HA H 4.87 0.007 1 - 568 66 THR HB H 4.58 0.009 1 - 569 66 THR HG2 H 1.22 0.010 1 - 570 66 THR CA C 65.29 0.077 1 - 571 66 THR CB C 68.95 0.074 1 - 572 66 THR CG2 C 21.90 0.000 1 - 573 66 THR N N 119.13 0.061 1 - 574 67 LYS H H 7.83 0.014 1 - 575 67 LYS HA H 4.96 0.008 1 - 576 67 LYS HB2 H 1.75 0.009 2 - 577 67 LYS HB3 H 2.10 0.012 2 - 578 67 LYS HG2 H 1.20 0.003 1 - 579 67 LYS HG3 H 1.20 0.003 1 - 580 67 LYS CA C 52.99 0.047 1 - 581 67 LYS CB C 32.74 0.051 1 - 582 67 LYS CG C 24.96 0.063 1 - 583 67 LYS N N 120.36 0.077 1 - 584 68 ALA H H 9.39 0.011 1 - 585 68 ALA HA H 5.86 0.010 1 - 586 68 ALA HB H 1.16 0.004 1 - 587 68 ALA CA C 48.68 0.088 1 - 588 68 ALA CB C 23.35 0.072 1 - 589 68 ALA N N 118.26 0.095 1 - 590 69 LEU H H 8.67 0.015 1 - 591 69 LEU HA H 5.03 0.008 1 - 592 69 LEU HB2 H 1.67 0.003 2 - 593 69 LEU HB3 H 1.83 0.003 2 - 594 69 LEU HD1 H 0.82 0.002 1 - 595 69 LEU HD2 H 0.82 0.002 1 - 596 69 LEU HG H 2.24 0.006 1 - 597 69 LEU N N 118.30 0.077 1 - 598 70 LEU H H 8.08 0.013 1 - 599 70 LEU HA H 5.70 0.011 1 - 600 70 LEU HB2 H 1.01 0.013 2 - 601 70 LEU HB3 H 2.25 0.014 2 - 602 70 LEU HD1 H 0.68 0.013 2 - 603 70 LEU HD2 H 0.86 0.005 2 - 604 70 LEU HG H 1.62 0.003 1 - 605 70 LEU N N 119.32 0.049 1 - 606 71 TYR H H 9.87 0.012 1 - 607 71 TYR HA H 4.86 0.016 1 - 608 71 TYR HB2 H 2.83 0.004 2 - 609 71 TYR HB3 H 2.18 0.006 2 - 610 71 TYR HD1 H 6.63 0.004 1 - 611 71 TYR HD2 H 6.63 0.004 1 - 612 71 TYR HE1 H 6.49 0.003 1 - 613 71 TYR HE2 H 6.49 0.003 1 - 614 71 TYR CA C 56.18 0.067 1 - 615 71 TYR CB C 42.44 0.059 1 - 616 71 TYR N N 124.97 0.023 1 - 617 72 SER H H 6.05 0.015 1 - 618 72 SER HA H 5.16 0.008 1 - 619 72 SER HB2 H 3.64 0.007 2 - 620 72 SER HB3 H 3.99 0.005 2 - 621 72 SER CA C 56.04 0.035 1 - 622 72 SER CB C 66.04 0.049 1 - 623 72 SER N N 115.93 0.015 1 - 624 73 GLY H H 8.07 0.014 1 - 625 73 GLY HA2 H 4.73 0.004 2 - 626 73 GLY HA3 H 3.65 0.004 2 - 627 73 GLY CA C 44.16 0.085 1 - 628 73 GLY N N 102.00 0.006 1 - 629 74 ARG H H 9.21 0.005 1 - 630 74 ARG HA H 5.13 0.011 1 - 631 74 ARG CA C 55.16 0.043 1 - 632 74 ARG CB C 33.28 0.054 1 - 633 74 ARG CG C 25.64 0.000 1 - 634 74 ARG N N 113.34 0.049 1 - 635 75 LYS H H 7.61 0.016 1 - 636 75 LYS HA H 4.48 0.009 1 - 637 75 LYS HB2 H 1.84 0.003 2 - 638 75 LYS HB3 H 2.27 0.004 2 - 639 75 LYS HD2 H 2.04 0.004 1 - 640 75 LYS HD3 H 2.04 0.004 1 - 641 75 LYS HE2 H 3.32 0.008 2 - 642 75 LYS HE3 H 3.39 0.004 2 - 643 75 LYS HG2 H 1.51 0.007 2 - 644 75 LYS HG3 H 1.83 0.005 2 - 645 75 LYS CA C 55.78 0.049 1 - 646 75 LYS CB C 32.40 0.096 1 - 647 75 LYS CD C 28.72 0.048 1 - 648 75 LYS CE C 41.78 0.059 1 - 649 75 LYS CG C 21.97 0.063 1 - 650 75 LYS N N 116.10 0.109 1 - 651 76 ASP H H 8.38 0.005 1 - 652 76 ASP HA H 4.51 0.001 1 - 653 76 ASP HB2 H 2.54 0.012 2 - 654 76 ASP HB3 H 2.77 0.029 2 - 655 76 ASP CA C 54.24 0.034 1 - 656 76 ASP CB C 41.56 0.059 1 - 657 76 ASP N N 120.95 0.049 1 - 658 77 THR H H 8.48 0.003 1 - 659 77 THR HA H 4.25 0.005 1 - 660 77 THR HB H 4.27 0.007 1 - 661 77 THR HG2 H 1.28 0.006 1 - 662 77 THR CA C 62.88 0.041 1 - 663 77 THR CB C 69.36 0.098 1 - 664 77 THR CG2 C 21.98 0.043 1 - 665 77 THR N N 114.36 0.024 1 - 666 78 GLY H H 8.43 0.003 1 - 667 78 GLY HA2 H 3.99 0.006 2 - 668 78 GLY HA3 H 4.51 0.002 2 - 669 78 GLY CA C 44.62 0.053 1 - 670 78 GLY N N 111.66 0.020 1 - 671 79 PRO HA H 4.56 0.002 1 - 672 79 PRO HB2 H 2.19 0.005 2 - 673 79 PRO HB3 H 2.16 0.002 2 - 674 79 PRO HD2 H 3.57 0.006 2 - 675 79 PRO HD3 H 3.76 0.004 2 - 676 79 PRO HG2 H 1.96 0.008 2 - 677 79 PRO HG3 H 2.10 0.005 2 - 678 79 PRO CA C 63.97 0.023 1 - 679 79 PRO CB C 31.42 0.062 1 - 680 79 PRO CD C 49.40 0.079 1 - 681 79 PRO CG C 26.77 0.057 1 - 682 80 VAL H H 7.74 0.005 1 - 683 80 VAL HA H 4.09 0.005 1 - 684 80 VAL HB H 2.02 0.004 1 - 685 80 VAL HG1 H 0.88 0.006 2 - 686 80 VAL HG2 H 0.92 0.003 2 - 687 80 VAL CA C 61.79 0.059 1 - 688 80 VAL CB C 32.52 0.078 1 - 689 80 VAL CG1 C 20.71 0.048 2 - 690 80 VAL CG2 C 20.79 0.035 2 - 691 80 VAL N N 119.44 0.030 1 - 692 81 ALA H H 8.47 0.003 1 - 693 81 ALA HA H 3.99 0.010 1 - 694 81 ALA HB H 1.05 0.004 1 - 695 81 ALA CA C 51.83 0.053 1 - 696 81 ALA CB C 17.79 0.074 1 - 697 81 ALA N N 130.82 0.032 1 - 698 82 THR H H 7.47 0.009 1 - 699 82 THR HA H 4.51 0.001 1 - 700 82 THR HB H 4.45 0.008 1 - 701 82 THR HG2 H 1.22 0.004 1 - 702 82 THR CA C 60.94 0.085 1 - 703 82 THR CB C 71.63 0.043 1 - 704 82 THR CG2 C 21.46 0.021 1 - 705 82 THR N N 111.03 0.042 1 - 706 83 GLY H H 8.25 0.006 1 - 707 83 GLY HA2 H 3.91 0.007 2 - 708 83 GLY HA3 H 4.21 0.004 2 - 709 83 GLY CA C 43.88 0.059 1 - 710 83 GLY N N 108.35 0.072 1 - 711 84 ALA H H 8.97 0.017 1 - 712 84 ALA HA H 4.83 0.009 1 - 713 84 ALA HB H 1.06 0.009 1 - 714 84 ALA CA C 51.21 0.062 1 - 715 84 ALA CB C 18.66 0.082 1 - 716 84 ALA N N 124.91 0.064 1 - 717 85 VAL H H 8.85 0.006 1 - 718 85 VAL HA H 4.90 0.008 1 - 719 85 VAL HB H 1.71 0.005 1 - 720 85 VAL HG1 H 0.93 0.004 2 - 721 85 VAL HG2 H 0.77 0.008 2 - 722 85 VAL CA C 60.68 0.052 1 - 723 85 VAL CB C 35.47 0.061 1 - 724 85 VAL CG1 C 19.17 0.018 2 - 725 85 VAL CG2 C 22.18 0.011 2 - 726 85 VAL N N 124.28 0.063 1 - 727 86 ALA H H 8.37 0.012 1 - 728 86 ALA HA H 4.74 0.007 1 - 729 86 ALA HB H -0.12 0.003 1 - 730 86 ALA CA C 50.73 0.061 1 - 731 86 ALA CB C 22.45 0.064 1 - 732 86 ALA N N 128.24 0.040 1 - 733 87 ALA H H 8.73 0.017 1 - 734 87 ALA HA H 5.83 0.006 1 - 735 87 ALA HB H 1.26 0.006 1 - 736 87 ALA CA C 49.84 0.041 1 - 737 87 ALA CB C 22.25 0.088 1 - 738 87 ALA N N 116.99 0.035 1 - 739 88 PHE H H 9.38 0.016 1 - 740 88 PHE HA H 5.36 0.008 1 - 741 88 PHE HB2 H 2.86 0.004 2 - 742 88 PHE HB3 H 3.14 0.013 2 - 743 88 PHE HD1 H 7.00 0.005 1 - 744 88 PHE HD2 H 7.00 0.005 1 - 745 88 PHE HE1 H 7.26 0.003 1 - 746 88 PHE HE2 H 7.26 0.003 1 - 747 88 PHE CA C 56.12 0.001 1 - 748 88 PHE CB C 41.58 0.052 1 - 749 88 PHE N N 116.92 0.080 1 - 750 89 ALA H H 8.08 0.011 1 - 751 89 ALA HA H 5.99 0.007 1 - 752 89 ALA HB H 1.32 0.005 1 - 753 89 ALA CA C 50.56 0.096 1 - 754 89 ALA CB C 24.12 0.068 1 - 755 89 ALA N N 120.33 0.034 1 - 756 90 TYR H H 9.00 0.015 1 - 757 90 TYR HA H 4.58 0.009 1 - 758 90 TYR HB2 H 2.43 0.006 2 - 759 90 TYR HB3 H 2.57 0.005 2 - 760 90 TYR HD1 H 6.94 0.003 1 - 761 90 TYR HD2 H 6.94 0.003 1 - 762 90 TYR HE1 H 6.49 0.004 1 - 763 90 TYR HE2 H 6.49 0.004 1 - 764 90 TYR CA C 57.97 0.057 1 - 765 90 TYR CB C 43.20 0.064 1 - 766 90 TYR N N 119.55 0.037 1 - 767 91 TYR H H 9.97 0.016 1 - 768 91 TYR HA H 4.97 0.007 1 - 769 91 TYR HB2 H 2.83 0.004 2 - 770 91 TYR HB3 H 3.14 0.005 2 - 771 91 TYR HD1 H 7.05 0.016 1 - 772 91 TYR HD2 H 7.05 0.016 1 - 773 91 TYR HE1 H 6.57 0.002 1 - 774 91 TYR HE2 H 6.57 0.002 1 - 775 91 TYR CA C 56.53 0.080 1 - 776 91 TYR CB C 39.08 0.084 1 - 777 91 TYR N N 124.36 0.050 1 - 778 92 MET H H 8.89 0.020 1 - 779 92 MET HA H 4.85 0.008 1 - 780 92 MET HB2 H 2.04 0.013 2 - 781 92 MET HB3 H 2.32 0.039 2 - 782 92 MET HE H 1.75 0.005 1 - 783 92 MET CA C 56.05 0.022 1 - 784 92 MET CB C 35.02 0.000 1 - 785 92 MET N N 127.04 0.025 1 - 786 93 SER H H 8.17 0.007 1 - 787 93 SER HA H 4.19 0.006 1 - 788 93 SER HB2 H 4.30 0.012 1 - 789 93 SER HB3 H 4.30 0.012 1 - 790 93 SER CA C 61.61 0.063 1 - 791 93 SER CB C 62.80 0.028 1 - 792 93 SER N N 116.83 0.019 1 - 793 94 SER H H 7.11 0.006 1 - 794 94 SER HA H 4.37 0.008 1 - 795 94 SER HB2 H 3.93 0.008 2 - 796 94 SER HB3 H 4.07 0.012 2 - 797 94 SER CA C 57.66 0.093 1 - 798 94 SER CB C 63.61 0.035 1 - 799 94 SER N N 112.66 0.030 1 - 800 95 GLY H H 8.13 0.008 1 - 801 95 GLY HA2 H 3.59 0.013 2 - 802 95 GLY HA3 H 4.24 0.010 2 - 803 95 GLY CA C 45.23 0.017 1 - 804 95 GLY N N 109.50 0.042 1 - 805 96 ASN H H 6.43 0.007 1 - 806 96 ASN HA H 5.75 0.007 1 - 807 96 ASN HB2 H 1.77 0.007 2 - 808 96 ASN HB3 H 2.64 0.006 2 - 809 96 ASN HD21 H 6.52 0.012 2 - 810 96 ASN HD22 H 6.76 0.003 2 - 811 96 ASN CA C 51.30 0.048 1 - 812 96 ASN CB C 41.51 0.020 1 - 813 96 ASN N N 114.72 0.029 1 - 814 96 ASN ND2 N 113.98 0.067 1 - 815 97 THR H H 9.33 0.019 1 - 816 97 THR HA H 5.03 0.009 1 - 817 97 THR HB H 3.98 0.024 1 - 818 97 THR HG2 H 1.37 0.006 1 - 819 97 THR CA C 63.49 0.039 1 - 820 97 THR CB C 72.38 0.030 1 - 821 97 THR CG2 C 20.89 0.029 1 - 822 97 THR N N 117.73 0.040 1 - 823 98 LEU H H 9.53 0.007 1 - 824 98 LEU HA H 4.55 0.010 1 - 825 98 LEU HB2 H 1.74 0.002 2 - 826 98 LEU HB3 H 1.54 0.004 2 - 827 98 LEU HD1 H 0.06 0.002 2 - 828 98 LEU HD2 H 0.55 0.017 2 - 829 98 LEU HG H 1.11 0.012 1 - 830 98 LEU N N 130.05 0.029 1 - 831 99 GLY H H 9.64 0.008 1 - 832 99 GLY HA2 H 3.64 0.009 2 - 833 99 GLY HA3 H 5.13 0.008 2 - 834 99 GLY CA C 44.97 0.038 1 - 835 99 GLY N N 116.40 0.049 1 - 836 100 VAL H H 8.52 0.018 1 - 837 100 VAL HA H 4.70 0.005 1 - 838 100 VAL HB H 0.35 0.007 1 - 839 100 VAL HG1 H 0.86 0.007 2 - 840 100 VAL HG2 H 0.65 0.004 2 - 841 100 VAL CA C 60.49 0.020 1 - 842 100 VAL CB C 34.24 0.051 1 - 843 100 VAL CG1 C 20.17 0.032 2 - 844 100 VAL CG2 C 21.97 0.050 2 - 845 100 VAL N N 122.62 0.029 1 - 846 101 MET H H 8.89 0.013 1 - 847 101 MET HA H 5.61 0.013 1 - 848 101 MET HB2 H 1.73 0.008 2 - 849 101 MET HB3 H 2.05 0.008 2 - 850 101 MET HE H 1.74 0.003 1 - 851 101 MET HG2 H 2.68 0.000 2 - 852 101 MET HG3 H 2.87 0.018 2 - 853 101 MET CA C 53.09 0.020 1 - 854 101 MET CB C 34.72 0.072 1 - 855 101 MET CG C 31.68 0.000 1 - 856 101 MET N N 125.56 0.049 1 - 857 102 PHE H H 8.34 0.014 1 - 858 102 PHE HA H 5.63 0.019 1 - 859 102 PHE HB2 H 3.03 0.003 2 - 860 102 PHE HB3 H 3.15 0.010 2 - 861 102 PHE HD1 H 7.11 0.009 1 - 862 102 PHE HD2 H 7.11 0.009 1 - 863 102 PHE HE1 H 6.95 0.004 1 - 864 102 PHE HE2 H 6.95 0.004 1 - 865 102 PHE HZ H 6.72 0.002 1 - 866 102 PHE CA C 56.45 0.052 1 - 867 102 PHE CB C 44.78 0.002 1 - 868 102 PHE N N 117.55 0.020 1 - 869 103 SER H H 9.06 0.008 1 - 870 103 SER HA H 5.13 0.007 1 - 871 103 SER HB2 H 4.07 0.008 2 - 872 103 SER HB3 H 4.25 0.005 2 - 873 103 SER CA C 57.96 0.093 1 - 874 103 SER CB C 64.00 0.059 1 - 875 103 SER N N 113.68 0.050 1 - 876 104 VAL H H 8.70 0.014 1 - 877 104 VAL HA H 5.04 0.008 1 - 878 104 VAL HB H 2.30 0.008 1 - 879 104 VAL HG1 H 0.85 0.003 2 - 880 104 VAL HG2 H 0.88 0.001 2 - 881 104 VAL CA C 58.90 0.083 1 - 882 104 VAL CB C 33.22 0.059 1 - 883 104 VAL CG1 C 20.71 0.011 2 - 884 104 VAL CG2 C 20.72 0.000 2 - 885 104 VAL N N 130.40 0.050 1 - 886 105 PRO HA H 4.60 0.004 1 - 887 105 PRO HB2 H 2.18 0.001 1 - 888 105 PRO HB3 H 2.18 0.001 1 - 889 105 PRO HD2 H 3.07 0.001 1 - 890 105 PRO HD3 H 3.07 0.001 1 - 891 105 PRO HG2 H 1.70 0.003 1 - 892 105 PRO HG3 H 1.70 0.003 1 - 893 105 PRO CA C 62.36 0.077 1 - 894 105 PRO CB C 33.56 0.070 1 - 895 105 PRO CD C 50.10 0.138 1 - 896 105 PRO CG C 25.99 0.055 1 - 897 108 TYR H H 8.14 0.008 1 - 898 108 TYR CA C 58.95 0.029 1 - 899 108 TYR N N 118.17 0.029 1 - 900 109 ASN H H 8.49 0.015 1 - 901 109 ASN HA H 4.36 0.005 1 - 902 109 ASN HB2 H 2.24 0.010 2 - 903 109 ASN HB3 H 2.52 0.009 2 - 904 109 ASN HD21 H 6.90 0.052 2 - 905 109 ASN HD22 H 7.66 0.007 2 - 906 109 ASN CA C 55.62 0.057 1 - 907 109 ASN CB C 37.57 0.029 1 - 908 109 ASN N N 119.07 0.036 1 - 909 109 ASN ND2 N 112.44 0.018 1 - 910 110 TRP H H 7.48 0.009 1 - 911 110 TRP HA H 4.70 0.000 1 - 912 110 TRP HD1 H 7.58 0.000 1 - 913 110 TRP HE1 H 10.04 0.000 1 - 914 110 TRP HE3 H 7.59 0.000 1 - 915 110 TRP HH2 H 7.27 0.003 1 - 916 110 TRP HZ2 H 7.51 0.003 1 - 917 110 TRP HZ3 H 7.20 0.003 1 - 918 110 TRP CA C 57.03 0.035 1 - 919 110 TRP CB C 30.70 0.029 1 - 920 110 TRP N N 115.87 0.029 1 - 921 110 TRP NE1 N 128.44 0.000 1 - 922 111 TYR H H 7.51 0.008 1 - 923 111 TYR HA H 5.23 0.009 1 - 924 111 TYR HB2 H 2.87 0.009 2 - 925 111 TYR HB3 H 3.35 0.013 2 - 926 111 TYR HD1 H 7.43 0.002 1 - 927 111 TYR HD2 H 7.43 0.002 1 - 928 111 TYR HE1 H 7.00 0.001 1 - 929 111 TYR HE2 H 7.00 0.001 1 - 930 111 TYR CA C 56.56 0.053 1 - 931 111 TYR CB C 41.32 0.020 1 - 932 111 TYR N N 117.24 0.019 1 - 933 112 SER H H 8.28 0.012 1 - 934 112 SER HA H 4.22 0.004 1 - 935 112 SER HB2 H 4.05 0.008 1 - 936 112 SER HB3 H 4.05 0.008 1 - 937 112 SER CA C 57.44 0.070 1 - 938 112 SER CB C 62.85 0.051 1 - 939 112 SER N N 112.85 0.004 1 - 940 113 ASN H H 8.61 0.009 1 - 941 113 ASN HA H 5.83 0.011 1 - 942 113 ASN HB2 H 2.87 0.013 2 - 943 113 ASN HB3 H 3.36 0.006 2 - 944 113 ASN CA C 53.39 0.056 1 - 945 113 ASN CB C 38.76 0.017 1 - 946 113 ASN N N 122.34 0.000 1 - 947 114 TRP H H 9.01 0.018 1 - 948 114 TRP HA H 5.84 0.009 1 - 949 114 TRP HB2 H 2.89 0.009 2 - 950 114 TRP HB3 H 3.27 0.008 2 - 951 114 TRP HD1 H 7.58 0.002 1 - 952 114 TRP HE3 H 7.22 0.002 1 - 953 114 TRP HH2 H 7.26 0.001 1 - 954 114 TRP HZ2 H 7.51 0.003 1 - 955 114 TRP HZ3 H 7.20 0.004 1 - 956 114 TRP CA C 56.85 0.085 1 - 957 114 TRP CB C 35.94 0.023 1 - 958 114 TRP N N 120.66 0.073 1 - 959 115 TRP H H 9.61 0.021 1 - 960 115 TRP HA H 5.57 0.008 1 - 961 115 TRP HB2 H 3.72 0.013 2 - 962 115 TRP HB3 H 4.11 0.010 2 - 963 115 TRP HD1 H 6.73 0.002 1 - 964 115 TRP HE1 H 8.95 0.015 1 - 965 115 TRP HE3 H 7.39 0.003 1 - 966 115 TRP HH2 H 6.66 0.007 1 - 967 115 TRP HZ2 H 7.39 0.004 1 - 968 115 TRP HZ3 H 7.17 0.006 1 - 969 115 TRP CA C 56.39 0.039 1 - 970 115 TRP CB C 31.85 0.104 1 - 971 115 TRP N N 116.12 0.042 1 - 972 115 TRP NE1 N 128.05 0.000 1 - 973 116 ASP H H 8.81 0.017 1 - 974 116 ASP HA H 4.68 0.007 1 - 975 116 ASP HB2 H 1.78 0.011 2 - 976 116 ASP HB3 H 2.05 0.003 2 - 977 116 ASP CA C 53.92 0.058 1 - 978 116 ASP CB C 43.10 0.042 1 - 979 116 ASP N N 111.54 0.042 1 - 980 117 VAL H H 9.06 0.005 1 - 981 117 VAL HA H 5.28 0.018 1 - 982 117 VAL HB H 2.05 0.009 1 - 983 117 VAL HG1 H 1.07 0.005 2 - 984 117 VAL HG2 H 1.36 0.007 2 - 985 117 VAL CA C 60.37 0.042 1 - 986 117 VAL CB C 36.60 0.065 1 - 987 117 VAL CG1 C 22.41 0.009 2 - 988 117 VAL CG2 C 23.07 0.062 2 - 989 117 VAL N N 119.29 0.034 1 - 990 118 LYS H H 9.11 0.010 1 - 991 118 LYS HA H 4.38 0.005 1 - 992 118 LYS HB2 H 1.33 0.005 2 - 993 118 LYS HB3 H 1.37 0.002 2 - 994 118 LYS HD2 H 1.42 0.004 1 - 995 118 LYS HD3 H 1.42 0.004 1 - 996 118 LYS HE2 H 2.57 0.005 2 - 997 118 LYS HE3 H 2.75 0.003 2 - 998 118 LYS HG2 H 0.82 0.004 2 - 999 118 LYS HG3 H 1.09 0.002 2 - 1000 118 LYS CA C 55.96 0.083 1 - 1001 118 LYS CB C 38.71 0.054 1 - 1002 118 LYS CD C 29.12 0.044 1 - 1003 118 LYS CE C 42.03 0.040 1 - 1004 118 LYS CG C 25.83 0.055 1 - 1005 118 LYS N N 125.91 0.116 1 - 1006 119 ILE H H 8.47 0.007 1 - 1007 119 ILE HA H 5.08 0.007 1 - 1008 119 ILE HB H 1.55 0.009 1 - 1009 119 ILE HD1 H 0.74 0.009 1 - 1010 119 ILE HG12 H 0.90 0.009 1 - 1011 119 ILE HG13 H 0.90 0.000 1 - 1012 119 ILE HG2 H 0.20 0.000 1 - 1013 119 ILE CA C 59.49 0.059 1 - 1014 119 ILE CB C 38.25 0.054 1 - 1015 119 ILE CD1 C 15.04 0.039 1 - 1016 119 ILE CG1 C 28.74 0.049 1 - 1017 119 ILE CG2 C 18.19 0.100 1 - 1018 119 ILE N N 120.87 0.043 1 - 1019 120 TYR H H 9.52 0.013 1 - 1020 120 TYR HA H 4.55 0.009 1 - 1021 120 TYR HB2 H 2.35 0.004 2 - 1022 120 TYR HB3 H 2.97 0.007 2 - 1023 120 TYR HD1 H 6.96 0.007 1 - 1024 120 TYR HD2 H 6.96 0.007 1 - 1025 120 TYR HE1 H 6.63 0.010 1 - 1026 120 TYR HE2 H 6.63 0.010 1 - 1027 120 TYR CA C 56.50 0.052 1 - 1028 120 TYR CB C 41.01 0.072 1 - 1029 120 TYR N N 126.65 0.027 1 - 1030 121 SER H H 8.64 0.005 1 - 1031 121 SER HA H 4.68 0.012 1 - 1032 121 SER HB2 H 3.95 0.006 2 - 1033 121 SER HB3 H 3.99 0.004 2 - 1034 121 SER CA C 58.29 0.066 1 - 1035 121 SER CB C 63.52 0.063 1 - 1036 121 SER N N 117.45 0.050 1 - 1037 122 GLY H H 8.51 0.010 1 - 1038 122 GLY HA2 H 3.97 0.000 2 - 1039 122 GLY HA3 H 4.10 0.005 2 - 1040 122 GLY CA C 45.46 0.073 1 - 1041 122 GLY N N 113.15 0.026 1 - 1042 123 LYS H H 8.39 0.004 1 - 1043 123 LYS HA H 3.90 0.006 1 - 1044 123 LYS HB2 H 1.12 0.006 2 - 1045 123 LYS HB3 H 1.65 0.004 2 - 1046 123 LYS HD2 H 1.19 0.002 2 - 1047 123 LYS HD3 H 1.28 0.003 2 - 1048 123 LYS HE2 H 2.07 0.003 2 - 1049 123 LYS HE3 H 2.29 0.003 2 - 1050 123 LYS HG2 H 0.42 0.007 2 - 1051 123 LYS HG3 H 0.82 0.006 2 - 1052 123 LYS CA C 55.95 0.054 1 - 1053 123 LYS CB C 32.60 0.049 1 - 1054 123 LYS CD C 28.60 0.058 1 - 1055 123 LYS CE C 40.87 0.052 1 - 1056 123 LYS CG C 25.31 0.083 1 - 1057 123 LYS N N 121.62 0.031 1 - 1058 124 ARG H H 8.34 0.009 1 - 1059 124 ARG HA H 4.44 0.006 1 - 1060 124 ARG HB2 H 1.28 0.005 2 - 1061 124 ARG HB3 H 1.30 0.002 2 - 1062 124 ARG HD2 H 2.63 0.007 2 - 1063 124 ARG HD3 H 2.82 0.005 2 - 1064 124 ARG HG2 H 1.10 0.005 2 - 1065 124 ARG HG3 H 1.25 0.005 2 - 1066 124 ARG CA C 53.58 0.094 1 - 1067 124 ARG CB C 31.95 0.040 1 - 1068 124 ARG CD C 42.38 0.090 1 - 1069 124 ARG CG C 26.18 0.046 1 - 1070 124 ARG N N 131.55 0.037 1 - 1071 125 ARG H H 7.88 0.005 1 - 1072 125 ARG HA H 3.86 0.009 1 - 1073 125 ARG HB2 H 1.48 0.004 2 - 1074 125 ARG HB3 H 1.70 0.007 2 - 1075 125 ARG HD2 H 3.06 0.002 2 - 1076 125 ARG HD3 H 3.21 0.051 2 - 1077 125 ARG HG2 H 1.39 0.004 2 - 1078 125 ARG HG3 H 1.50 0.006 2 - 1079 125 ARG CA C 56.31 0.059 1 - 1080 125 ARG CB C 30.60 0.039 1 - 1081 125 ARG CD C 43.12 0.015 1 - 1082 125 ARG CG C 28.19 0.068 1 - 1083 125 ARG N N 120.48 0.035 1 - 1084 126 ALA H H 9.23 0.018 1 - 1085 126 ALA HA H 4.39 0.012 1 - 1086 126 ALA HB H 1.16 0.006 1 - 1087 126 ALA CA C 52.54 0.068 1 - 1088 126 ALA CB C 19.24 0.061 1 - 1089 126 ALA N N 123.52 0.057 1 - 1090 127 ASP H H 6.94 0.013 1 - 1091 127 ASP HA H 3.70 0.006 1 - 1092 127 ASP HB2 H 2.73 0.007 2 - 1093 127 ASP HB3 H 2.80 0.007 2 - 1094 127 ASP CA C 51.96 0.052 1 - 1095 127 ASP CB C 40.75 0.060 1 - 1096 127 ASP N N 120.95 0.019 1 - 1097 128 GLN H H 8.16 0.004 1 - 1098 128 GLN HA H 3.70 0.008 1 - 1099 128 GLN HB2 H 1.80 0.005 2 - 1100 128 GLN HB3 H 2.08 0.006 2 - 1101 128 GLN HE21 H 6.75 0.004 2 - 1102 128 GLN HE22 H 8.04 0.019 2 - 1103 128 GLN HG2 H 2.36 0.011 2 - 1104 128 GLN HG3 H 2.47 0.004 2 - 1105 128 GLN CA C 59.60 0.036 1 - 1106 128 GLN CB C 27.66 0.058 1 - 1107 128 GLN CG C 33.14 0.149 1 - 1108 128 GLN N N 119.07 0.029 1 - 1109 128 GLN NE2 N 111.94 0.096 1 - 1110 129 GLY H H 7.90 0.004 1 - 1111 129 GLY HA2 H 3.77 0.009 2 - 1112 129 GLY HA3 H 3.85 0.001 2 - 1113 129 GLY CA C 46.95 0.331 1 - 1114 129 GLY N N 107.03 0.043 1 - 1115 130 MET H H 8.17 0.019 1 - 1116 130 MET HA H 3.76 0.008 1 - 1117 130 MET HB2 H 1.65 0.005 2 - 1118 130 MET HB3 H 2.20 0.005 2 - 1119 130 MET HG2 H 2.10 0.000 1 - 1120 130 MET HG3 H 2.10 0.000 1 - 1121 130 MET CA C 59.41 0.074 1 - 1122 130 MET CB C 34.74 0.000 1 - 1123 130 MET N N 124.44 0.068 1 - 1124 131 TYR H H 8.04 0.020 1 - 1125 131 TYR HA H 3.85 0.012 1 - 1126 131 TYR HB2 H 3.04 0.008 2 - 1127 131 TYR HB3 H 3.21 0.013 2 - 1128 131 TYR HD1 H 6.88 0.005 1 - 1129 131 TYR HD2 H 6.88 0.005 1 - 1130 131 TYR HE1 H 6.43 0.001 1 - 1131 131 TYR HE2 H 6.43 0.001 1 - 1132 131 TYR CA C 62.34 0.096 1 - 1133 131 TYR CB C 37.43 0.074 1 - 1134 131 TYR N N 116.97 0.035 1 - 1135 132 GLU H H 8.80 0.010 1 - 1136 132 GLU HA H 3.45 0.016 1 - 1137 132 GLU HB2 H 2.21 0.004 1 - 1138 132 GLU HB3 H 2.21 0.004 1 - 1139 132 GLU HG2 H 2.44 0.002 2 - 1140 132 GLU HG3 H 2.92 0.016 2 - 1141 132 GLU CA C 59.90 0.097 1 - 1142 132 GLU CB C 28.47 0.227 1 - 1143 132 GLU CG C 35.42 0.053 1 - 1144 132 GLU N N 118.17 0.086 1 - 1145 133 ASP H H 7.98 0.010 1 - 1146 133 ASP HA H 4.24 0.012 1 - 1147 133 ASP HB2 H 2.81 0.008 2 - 1148 133 ASP HB3 H 2.86 0.007 2 - 1149 133 ASP CA C 57.46 0.098 1 - 1150 133 ASP CB C 42.41 0.019 1 - 1151 133 ASP N N 119.01 0.103 1 - 1152 134 LEU H H 7.65 0.041 1 - 1153 134 LEU HA H 4.06 0.004 1 - 1154 134 LEU HB2 H 1.07 0.012 2 - 1155 134 LEU HB3 H 1.70 0.013 2 - 1156 134 LEU HD1 H 0.72 0.005 1 - 1157 134 LEU HD2 H 0.72 0.005 1 - 1158 134 LEU N N 115.38 0.032 1 - 1159 135 TYR H H 9.04 0.015 1 - 1160 135 TYR HA H 3.54 0.028 1 - 1161 135 TYR HB2 H 1.74 0.003 2 - 1162 135 TYR HB3 H 2.14 0.013 2 - 1163 135 TYR HD1 H 5.88 0.005 1 - 1164 135 TYR HD2 H 5.88 0.005 1 - 1165 135 TYR HE1 H 6.44 0.004 1 - 1166 135 TYR HE2 H 6.44 0.004 1 - 1167 135 TYR CA C 61.88 0.077 1 - 1168 135 TYR CB C 38.90 0.089 1 - 1169 135 TYR N N 120.86 0.051 1 - 1170 136 TYR H H 7.92 0.022 1 - 1171 136 TYR HA H 4.28 0.005 1 - 1172 136 TYR HB2 H 2.82 0.005 2 - 1173 136 TYR HB3 H 3.22 0.007 2 - 1174 136 TYR HD1 H 7.14 0.006 1 - 1175 136 TYR HD2 H 7.14 0.006 1 - 1176 136 TYR HE1 H 6.83 0.004 1 - 1177 136 TYR HE2 H 6.83 0.004 1 - 1178 136 TYR CA C 57.95 0.098 1 - 1179 136 TYR CB C 35.93 0.076 1 - 1180 136 TYR N N 111.75 0.024 1 - 1181 137 GLY H H 6.59 0.017 1 - 1182 137 GLY HA2 H 3.46 0.016 2 - 1183 137 GLY HA3 H 3.98 0.358 2 - 1184 137 GLY CA C 46.36 0.058 1 - 1185 137 GLY N N 107.53 0.057 1 - 1186 138 ASN H H 8.60 0.007 1 - 1187 138 ASN HA H 4.61 0.005 1 - 1188 138 ASN HB2 H 2.54 0.007 2 - 1189 138 ASN HB3 H 2.66 0.011 2 - 1190 138 ASN HD21 H 6.67 0.007 2 - 1191 138 ASN HD22 H 7.43 0.003 2 - 1192 138 ASN CA C 52.13 0.088 1 - 1193 138 ASN CB C 38.13 0.095 1 - 1194 138 ASN N N 121.37 0.032 1 - 1195 138 ASN ND2 N 112.13 0.012 1 - 1196 139 PRO HA H 3.99 0.001 1 - 1197 139 PRO CA C 62.80 0.056 1 - 1198 139 PRO CB C 32.35 0.061 1 - 1199 139 PRO CG C 25.57 0.000 1 - 1200 140 TYR H H 8.28 0.008 1 - 1201 140 TYR HA H 4.52 0.005 1 - 1202 140 TYR HB2 H 2.93 0.006 1 - 1203 140 TYR HB3 H 2.93 0.006 1 - 1204 140 TYR HD1 H 5.99 0.002 1 - 1205 140 TYR HD2 H 5.99 0.002 1 - 1206 140 TYR HE1 H 6.55 0.002 1 - 1207 140 TYR HE2 H 6.55 0.002 1 - 1208 140 TYR CA C 57.57 0.069 1 - 1209 140 TYR CB C 39.31 0.059 1 - 1210 140 TYR N N 116.81 0.059 1 - 1211 141 ARG H H 8.65 0.010 1 - 1212 141 ARG HA H 4.10 0.007 1 - 1213 141 ARG HB2 H 1.45 0.007 1 - 1214 141 ARG HB3 H 1.45 0.007 1 - 1215 141 ARG HD2 H 2.92 0.007 2 - 1216 141 ARG HD3 H 2.98 0.002 2 - 1217 141 ARG HG2 H 0.79 0.006 2 - 1218 141 ARG HG3 H 0.97 0.005 2 - 1219 141 ARG CA C 55.47 0.089 1 - 1220 141 ARG CB C 32.16 0.054 1 - 1221 141 ARG CD C 43.06 0.048 1 - 1222 141 ARG CG C 28.43 0.042 1 - 1223 141 ARG N N 120.92 0.055 1 - 1224 142 GLY H H 8.22 0.018 1 - 1225 142 GLY HA2 H 3.23 0.011 2 - 1226 142 GLY HA3 H 4.29 0.019 2 - 1227 142 GLY CA C 47.79 0.050 1 - 1228 142 GLY N N 110.28 0.037 1 - 1229 143 ASP H H 8.13 0.007 1 - 1230 143 ASP HA H 4.63 0.007 1 - 1231 143 ASP HB2 H 2.28 0.007 2 - 1232 143 ASP HB3 H 3.31 0.007 2 - 1233 143 ASP CA C 51.97 0.039 1 - 1234 143 ASP CB C 41.39 0.079 1 - 1235 143 ASP N N 124.35 0.043 1 - 1236 144 ASN H H 8.88 0.010 1 - 1237 144 ASN HA H 3.92 0.008 1 - 1238 144 ASN HB2 H 3.07 0.002 2 - 1239 144 ASN HB3 H 3.37 0.010 2 - 1240 144 ASN HD21 H 7.35 0.007 2 - 1241 144 ASN HD22 H 7.50 0.002 2 - 1242 144 ASN CA C 55.63 0.059 1 - 1243 144 ASN CB C 38.23 0.034 1 - 1244 144 ASN N N 111.18 0.025 1 - 1245 144 ASN ND2 N 114.83 0.032 1 - 1246 145 GLY H H 8.32 0.026 1 - 1247 145 GLY HA2 H 3.58 0.006 2 - 1248 145 GLY HA3 H 4.51 0.013 2 - 1249 145 GLY CA C 43.33 0.030 1 - 1250 145 GLY N N 106.56 0.027 1 - 1251 146 TRP H H 8.46 0.004 1 - 1252 146 TRP HA H 4.98 0.009 1 - 1253 146 TRP HB2 H 3.00 0.015 1 - 1254 146 TRP HB3 H 3.00 0.015 1 - 1255 146 TRP HD1 H 7.74 0.002 1 - 1256 146 TRP HE1 H 10.03 0.018 1 - 1257 146 TRP HE3 H 7.39 0.004 1 - 1258 146 TRP HH2 H 6.91 0.005 1 - 1259 146 TRP HZ2 H 7.18 0.016 1 - 1260 146 TRP HZ3 H 6.93 0.005 1 - 1261 146 TRP CA C 57.22 0.039 1 - 1262 146 TRP CB C 29.81 0.038 1 - 1263 146 TRP N N 120.28 0.031 1 - 1264 146 TRP NE1 N 129.66 0.000 1 - 1265 147 HIS H H 10.00 0.017 1 - 1266 147 HIS HA H 4.95 0.009 1 - 1267 147 HIS HB2 H 2.29 0.007 2 - 1268 147 HIS HB3 H 2.63 0.008 2 - 1269 147 HIS HD1 H 7.96 0.002 1 - 1270 147 HIS HE1 H 7.16 0.005 1 - 1271 147 HIS CA C 54.82 0.049 1 - 1272 147 HIS CB C 31.88 0.067 1 - 1273 147 HIS N N 120.25 0.027 1 - 1274 148 GLU H H 8.82 0.016 1 - 1275 148 GLU HA H 5.85 0.005 1 - 1276 148 GLU HB2 H 2.18 0.009 2 - 1277 148 GLU HB3 H 2.26 0.009 2 - 1278 148 GLU HG2 H 2.49 0.028 2 - 1279 148 GLU HG3 H 2.54 0.003 2 - 1280 148 GLU CA C 54.65 0.065 1 - 1281 148 GLU CB C 33.37 0.065 1 - 1282 148 GLU CG C 34.42 0.017 1 - 1283 148 GLU N N 120.46 0.029 1 - 1284 149 LYS H H 8.84 0.011 1 - 1285 149 LYS HA H 4.80 0.001 1 - 1286 149 LYS HB2 H 2.10 0.006 1 - 1287 149 LYS HB3 H 2.10 0.006 1 - 1288 149 LYS HD2 H 1.85 0.004 2 - 1289 149 LYS HD3 H 1.88 0.005 2 - 1290 149 LYS HE2 H 3.03 0.004 2 - 1291 149 LYS HE3 H 3.11 0.005 2 - 1292 149 LYS HG2 H 1.32 0.006 2 - 1293 149 LYS HG3 H 1.50 0.003 2 - 1294 149 LYS CA C 56.03 0.042 1 - 1295 149 LYS CB C 36.56 0.040 1 - 1296 149 LYS CD C 29.68 0.063 1 - 1297 149 LYS CE C 42.30 0.045 1 - 1298 149 LYS CG C 24.14 0.077 1 - 1299 149 LYS N N 118.41 0.064 1 - 1300 150 ASN H H 8.97 0.005 1 - 1301 150 ASN HA H 4.89 0.005 1 - 1302 150 ASN HB2 H 2.89 0.011 2 - 1303 150 ASN HB3 H 3.11 0.009 2 - 1304 150 ASN HD21 H 6.96 0.002 2 - 1305 150 ASN HD22 H 7.72 0.012 2 - 1306 150 ASN CA C 53.47 0.051 1 - 1307 150 ASN CB C 38.33 0.058 1 - 1308 150 ASN N N 121.90 0.054 1 - 1309 150 ASN ND2 N 112.87 0.041 1 - 1310 151 LEU H H 8.75 0.008 1 - 1311 151 LEU HA H 4.47 0.018 1 - 1312 151 LEU HB2 H 1.67 0.004 2 - 1313 151 LEU HB3 H 1.81 0.003 2 - 1314 151 LEU HD1 H 0.88 0.003 1 - 1315 151 LEU HD2 H 0.88 0.003 1 - 1316 151 LEU HG H 0.77 0.004 1 - 1317 151 LEU N N 123.78 0.040 1 - 1318 152 GLY H H 7.95 0.007 1 - 1319 152 GLY HA2 H 3.77 0.006 2 - 1320 152 GLY HA3 H 4.22 0.004 2 - 1321 152 GLY CA C 44.36 0.058 1 - 1322 152 GLY N N 106.88 0.024 1 - 1323 153 TYR H H 8.20 0.005 1 - 1324 153 TYR HA H 3.95 0.006 1 - 1325 153 TYR HB2 H 3.08 0.004 2 - 1326 153 TYR HB3 H 3.15 0.003 2 - 1327 153 TYR HD1 H 6.94 0.002 1 - 1328 153 TYR HD2 H 6.94 0.002 1 - 1329 153 TYR HE1 H 6.75 0.002 1 - 1330 153 TYR HE2 H 6.75 0.002 1 - 1331 153 TYR CA C 59.30 0.067 1 - 1332 153 TYR CB C 34.60 0.035 1 - 1333 153 TYR N N 109.88 0.039 1 - 1334 154 GLY H H 8.49 0.006 1 - 1335 154 GLY HA2 H 3.73 0.021 2 - 1336 154 GLY HA3 H 4.07 0.008 2 - 1337 154 GLY CA C 45.63 0.054 1 - 1338 154 GLY N N 105.01 0.030 1 - 1339 155 LEU H H 7.88 0.012 1 - 1340 155 LEU HA H 5.37 0.010 1 - 1341 155 LEU HB2 H 1.29 0.004 2 - 1342 155 LEU HB3 H 1.99 0.006 2 - 1343 155 LEU HD1 H 0.93 0.012 1 - 1344 155 LEU HD2 H 0.93 0.012 1 - 1345 155 LEU HG H 0.88 0.000 1 - 1346 155 LEU N N 119.91 0.024 1 - 1347 156 ARG H H 9.43 0.013 1 - 1348 156 ARG HA H 5.04 0.008 1 - 1349 156 ARG HB2 H 1.83 0.003 2 - 1350 156 ARG HB3 H 1.95 0.008 2 - 1351 156 ARG HD2 H 3.17 0.002 2 - 1352 156 ARG HD3 H 3.20 0.004 2 - 1353 156 ARG HG2 H 1.58 0.003 2 - 1354 156 ARG HG3 H 1.65 0.005 2 - 1355 156 ARG CA C 54.80 0.054 1 - 1356 156 ARG CB C 33.68 0.071 1 - 1357 156 ARG CD C 43.32 0.014 1 - 1358 156 ARG CG C 26.90 0.076 1 - 1359 156 ARG N N 120.12 0.049 1 - 1360 157 MET H H 9.03 0.011 1 - 1361 157 MET HA H 5.74 0.012 1 - 1362 157 MET HB2 H 2.04 0.003 2 - 1363 157 MET HB3 H 2.29 0.006 2 - 1364 157 MET HE H 2.17 0.004 1 - 1365 157 MET HG2 H 2.65 0.008 2 - 1366 157 MET HG3 H 2.73 0.004 2 - 1367 157 MET CA C 53.65 0.072 1 - 1368 157 MET CB C 36.13 0.080 1 - 1369 157 MET CG C 31.76 0.057 1 - 1370 157 MET N N 120.68 0.081 1 - 1371 158 LYS H H 8.74 0.012 1 - 1372 158 LYS HA H 5.68 0.006 1 - 1373 158 LYS HB2 H 1.97 0.006 1 - 1374 158 LYS HB3 H 1.97 0.006 1 - 1375 158 LYS HD2 H 1.47 0.004 2 - 1376 158 LYS HD3 H 1.54 0.005 2 - 1377 158 LYS HE2 H 2.22 0.006 2 - 1378 158 LYS HE3 H 2.56 0.003 2 - 1379 158 LYS HG2 H 1.57 0.004 2 - 1380 158 LYS HG3 H 1.64 0.005 2 - 1381 158 LYS CA C 56.34 0.041 1 - 1382 158 LYS CB C 36.32 0.064 1 - 1383 158 LYS CD C 29.63 0.043 1 - 1384 158 LYS CE C 41.52 0.039 1 - 1385 158 LYS CG C 25.80 0.062 1 - 1386 158 LYS N N 125.85 0.079 1 - 1387 159 GLY H H 9.72 0.012 1 - 1388 159 GLY HA2 H 4.10 0.006 2 - 1389 159 GLY HA3 H 5.61 0.014 2 - 1390 159 GLY CA C 47.83 0.032 1 - 1391 159 GLY N N 114.54 0.042 1 - 1392 160 ILE H H 8.15 0.015 1 - 1393 160 ILE HA H 4.48 0.010 1 - 1394 160 ILE HB H 0.06 0.007 1 - 1395 160 ILE HD1 H -0.14 0.003 1 - 1396 160 ILE HG12 H 0.11 0.007 1 - 1397 160 ILE HG13 H 0.11 0.007 1 - 1398 160 ILE HG2 H -0.11 0.005 1 - 1399 160 ILE CA C 58.66 0.058 1 - 1400 160 ILE CB C 41.76 0.045 1 - 1401 160 ILE CD1 C 13.50 0.084 1 - 1402 160 ILE CG1 C 28.74 0.016 1 - 1403 160 ILE CG2 C 15.22 0.042 1 - 1404 160 ILE N N 118.35 0.084 1 - 1405 161 MET H H 8.51 0.013 1 - 1406 161 MET HA H 5.30 0.009 1 - 1407 161 MET HE H 2.16 0.006 1 - 1408 161 MET CA C 53.56 0.036 1 - 1409 161 MET CB C 36.75 0.062 1 - 1410 161 MET N N 124.95 0.054 1 - 1411 162 THR H H 8.37 0.012 1 - 1412 162 THR HA H 4.74 0.008 1 - 1413 162 THR HB H 4.74 0.006 1 - 1414 162 THR HG2 H 1.25 0.012 1 - 1415 162 THR CA C 61.52 0.093 1 - 1416 162 THR CB C 70.02 0.071 1 - 1417 162 THR N N 115.90 0.046 1 - 1418 163 SER H H 7.97 0.004 1 - 1419 163 SER HA H 4.55 0.003 1 - 1420 163 SER HB2 H 3.72 0.008 2 - 1421 163 SER HB3 H 4.17 0.001 2 - 1422 163 SER CA C 59.08 0.087 1 - 1423 163 SER CB C 65.06 0.056 1 - 1424 163 SER N N 109.60 0.071 1 - 1425 164 ALA H H 7.58 0.003 1 - 1426 164 ALA HA H 4.37 0.004 1 - 1427 164 ALA HB H 1.41 0.007 1 - 1428 164 ALA CA C 51.12 0.066 1 - 1429 164 ALA CB C 20.62 0.047 1 - 1430 164 ALA N N 132.00 0.000 1 - 1431 165 GLY H H 8.08 0.006 1 - 1432 165 GLY CA C 46.48 0.058 1 - 1433 165 GLY N N 105.21 0.035 1 - 1434 167 ALA HA H 4.03 0.007 1 - 1435 167 ALA HB H 1.32 0.004 1 - 1436 167 ALA CA C 52.21 0.029 1 - 1437 167 ALA CB C 20.88 0.052 1 - 1438 168 LYS H H 7.87 0.011 1 - 1439 168 LYS HA H 5.01 0.008 1 - 1440 168 LYS HB2 H 0.94 0.004 2 - 1441 168 LYS HB3 H 1.09 0.003 2 - 1442 168 LYS HD2 H 0.68 0.007 2 - 1443 168 LYS HD3 H 1.45 0.002 2 - 1444 168 LYS HE2 H 2.18 0.005 2 - 1445 168 LYS HE3 H 2.50 0.006 2 - 1446 168 LYS HG2 H 0.99 0.000 2 - 1447 168 LYS HG3 H 1.14 0.002 2 - 1448 168 LYS CA C 54.59 0.063 1 - 1449 168 LYS CB C 36.06 0.048 1 - 1450 168 LYS CD C 28.45 0.032 1 - 1451 168 LYS CE C 40.62 0.063 1 - 1452 168 LYS CG C 24.54 0.097 1 - 1453 168 LYS N N 116.35 0.051 1 - 1454 169 MET H H 8.53 0.015 1 - 1455 169 MET HA H 5.31 0.009 1 - 1456 169 MET HB2 H 1.53 0.002 2 - 1457 169 MET HB3 H 1.96 0.014 2 - 1458 169 MET HE H 2.19 0.002 1 - 1459 169 MET HG2 H 1.87 0.005 1 - 1460 169 MET HG3 H 1.87 0.005 1 - 1461 169 MET CA C 54.29 0.080 1 - 1462 169 MET CB C 38.51 0.029 1 - 1463 169 MET CG C 31.23 0.061 1 - 1464 169 MET N N 121.44 0.032 1 - 1465 170 GLN H H 8.59 0.013 1 - 1466 170 GLN HA H 5.48 0.009 1 - 1467 170 GLN HB2 H 1.89 0.005 2 - 1468 170 GLN HB3 H 1.85 0.006 2 - 1469 170 GLN HG2 H 2.10 0.007 2 - 1470 170 GLN HG3 H 2.31 0.006 2 - 1471 170 GLN CA C 54.16 0.048 1 - 1472 170 GLN CB C 32.04 0.028 1 - 1473 170 GLN CG C 33.82 0.034 1 - 1474 170 GLN N N 127.56 0.030 1 - 1475 171 ILE H H 8.75 0.020 1 - 1476 171 ILE HA H 5.31 0.006 1 - 1477 171 ILE HB H 1.93 0.004 1 - 1478 171 ILE HD1 H 0.96 0.004 1 - 1479 171 ILE HG12 H 1.14 0.005 2 - 1480 171 ILE HG13 H 1.45 0.008 2 - 1481 171 ILE HG2 H 1.19 0.009 1 - 1482 171 ILE CA C 59.42 0.064 1 - 1483 171 ILE CB C 43.16 0.038 1 - 1484 171 ILE CD1 C 14.02 0.054 1 - 1485 171 ILE CG1 C 27.85 0.079 1 - 1486 171 ILE CG2 C 19.08 0.066 1 - 1487 171 ILE N N 123.86 0.039 1 - 1488 172 LYS H H 9.94 0.010 1 - 1489 172 LYS HA H 5.31 0.005 1 - 1490 172 LYS HB2 H 2.02 0.012 2 - 1491 172 LYS HB3 H 2.07 0.006 2 - 1492 172 LYS HD2 H 1.72 0.003 1 - 1493 172 LYS HD3 H 1.72 0.003 1 - 1494 172 LYS HE2 H 2.92 0.002 1 - 1495 172 LYS HE3 H 2.92 0.002 1 - 1496 172 LYS HG2 H 1.28 0.005 2 - 1497 172 LYS HG3 H 1.47 0.007 2 - 1498 172 LYS CA C 55.99 0.049 1 - 1499 172 LYS CB C 35.55 0.046 1 - 1500 172 LYS CD C 29.56 0.065 1 - 1501 172 LYS CE C 41.43 0.027 1 - 1502 172 LYS CG C 24.84 0.019 1 - 1503 172 LYS N N 128.93 0.032 1 - 1504 173 ILE H H 8.79 0.019 1 - 1505 173 ILE HA H 5.33 0.006 1 - 1506 173 ILE HB H 2.68 0.005 1 - 1507 173 ILE HD1 H 0.94 0.005 1 - 1508 173 ILE HG12 H 1.83 0.005 2 - 1509 173 ILE HG13 H 1.75 0.009 2 - 1510 173 ILE HG2 H 1.12 0.003 1 - 1511 173 ILE CA C 57.78 0.080 1 - 1512 173 ILE CB C 37.30 0.088 1 - 1513 173 ILE CD1 C 11.34 0.079 1 - 1514 173 ILE CG1 C 26.67 0.057 1 - 1515 173 ILE CG2 C 17.67 0.059 1 - 1516 173 ILE N N 128.99 0.025 1 - 1517 174 SER H H 9.16 0.015 1 - 1518 174 SER HA H 4.96 0.010 1 - 1519 174 SER HB2 H 3.63 0.007 2 - 1520 174 SER HB3 H 4.05 0.012 2 - 1521 174 SER CA C 56.97 0.051 1 - 1522 174 SER CB C 67.09 0.065 1 - 1523 174 SER N N 120.87 0.043 1 - 1524 175 ARG H H 7.73 0.004 1 - 1525 175 ARG HA H 4.79 0.010 1 - 1526 175 ARG HB2 H 1.86 0.002 2 - 1527 175 ARG HB3 H 2.00 0.006 2 - 1528 175 ARG HD2 H 3.27 0.004 2 - 1529 175 ARG HD3 H 3.31 0.003 2 - 1530 175 ARG HG2 H 1.76 0.005 1 - 1531 175 ARG HG3 H 1.76 0.005 1 - 1532 175 ARG CA C 57.37 0.090 1 - 1533 175 ARG CB C 31.40 0.066 1 - 1534 175 ARG CD C 43.51 0.028 1 - 1535 175 ARG CG C 27.67 0.052 1 - 1536 175 ARG N N 124.94 0.057 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr16379.str.corr b/train_model/shifts/bmr16379.str.corr deleted file mode 100644 index b00f1b9..0000000 --- a/train_model/shifts/bmr16379.str.corr +++ /dev/null @@ -1,2003 +0,0 @@ -data_16379 - -#Corrected using PDB structure: 2ILA_ -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 13 N HA 5.52 4.61 -# 14 F HA 2.95 4.49 -# 21 E HA 3.50 4.22 -# 22 F HA 5.23 4.49 -# 24 L HA 5.07 4.21 -# 25 N HA 5.72 4.61 -# 29 N HA 3.91 4.61 -# 31 S HA 5.41 4.34 -# 40 L HA 5.04 4.21 -# 42 A HA 5.31 4.16 -# 56 M HA 5.47 4.38 -# 58 A HA 5.33 4.09 -# 70 V HA 6.02 3.99 -# 71 I HA 4.83 4.04 -# 72 L HA 4.95 4.21 -# 86 E HA 3.18 4.22 -# 94 E HA 4.99 4.22 -#101 T HA 5.20 4.22 -#107 T HA 3.05 4.22 -#112 F HA 5.38 4.49 -#113 W HA 5.38 4.53 -#122 F HA 5.69 4.49 -#123 T HA 5.07 4.22 -#125 V HA 2.94 3.97 -#126 A HA 3.47 4.18 -#131 F HA 5.41 4.49 -#133 A HA 5.53 4.18 -#142 L HA 5.42 4.19 -# -#After reference correction, the following residues still -#have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -#132 I CA 65.16 59.62 -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 33 I CB 42.37 37.28 -# 36 N CB 47.45 39.66 -#133 A CB 25.46 19.98 -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -# 16 R N 109.02 119.96 -# 76 K N 114.52 124.59 -#114 E N 128.32 117.30 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -# 16 R H 5.98 8.25 -# 27 A H 5.86 8.26 -# 72 L H 10.21 8.18 -#126 A H 5.98 8.26 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.14 -0.48 -0.89 0.55 0.62 -0.21 -# -#bmr16379.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr16379.str file): -#HA CA CB CO N HN -#N/A -0.68 -0.68 +0.55 +0.62 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.04 +/-0.17 +/-0.22 +/-0.15 +/-0.42 +/-0.07 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.314 0.921 0.986 0.592 0.549 -0.070 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.187 0.999 1.230 0.848 2.297 0.407 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Solution structure of Interleukin 1a -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Mohan Sepuru K. . - 2 Chang Hsuan-Kuo . . - 3 Chin Yu . . - - stop_ - - _BMRB_accession_number 16379 - _BMRB_flat_file_name bmr16379.str - _Entry_type new - _Submission_date 2009-06-30 - _Accession_date 2009-06-30 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details . - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 759 - '13C chemical shifts' 493 - '15N chemical shifts' 129 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2010-03-10 original author . - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_reference_1 - _Saveframe_category entry_citation - - _Citation_full 'M. Nilges and S.I. O'Donoghue. Ambiguous NOEs and automated NOE assignment. Prog.NMR spectr. 32:107-139, 1998.' - _Citation_title '(1)H, (13)C and (15)N backbone and side chain resonance assignments of human interleukin 1alpha' - _Citation_status published - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID 20108067 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Chang Hsuan-Kuo . . - 2 Mohan Sepuru K. . - 3 Chin Yu . . - - stop_ - - _Journal_abbreviation 'Biomol. NMR Assign.' - _Journal_volume . - _Journal_issue . - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first . - _Page_last . - _Year . - _Details . - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name PROTEIN - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - entity $entity - - stop_ - - _System_molecular_weight . - _System_physical_state native - _System_oligomer_state ? - _System_paramagnetic no - _System_thiol_state . - _Database_query_date . - _Details . - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_entity - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common entity - _Molecular_mass 17227.705 - _Mol_thiol_state 'all free' - _Details . - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 151 - _Mol_residue_sequence -; -NVKYNFMRIIKYEFILNDAL -NQSIIRANDQYLTAAALHNL -DEAVKFDMGAYKSSKDDAKI -TVILRISKTQLYVTAQDEDQ -PVLLKEMPEIPKTITGSETN -LLFFWETHGTKNYFTSVAHP -NLFIATKQDYWVCLAGGPPS -ITDFQILENQA -; - - loop_ - _Residue_seq_code - _Residue_author_seq_code - _Residue_label - - 1 9 ASN 2 10 VAL 3 11 LYS 4 12 TYR 5 13 ASN - 6 14 PHE 7 15 MET 8 16 ARG 9 17 ILE 10 18 ILE - 11 19 LYS 12 20 TYR 13 21 GLU 14 22 PHE 15 23 ILE - 16 24 LEU 17 25 ASN 18 26 ASP 19 27 ALA 20 28 LEU - 21 29 ASN 22 30 GLN 23 31 SER 24 32 ILE 25 33 ILE - 26 34 ARG 27 35 ALA 28 36 ASN 29 37 ASP 30 38 GLN - 31 39 TYR 32 40 LEU 33 41 THR 34 42 ALA 35 43 ALA - 36 44 ALA 37 45 LEU 38 46 HIS 39 47 ASN 40 48 LEU - 41 49 ASP 42 50 GLU 43 51 ALA 44 52 VAL 45 53 LYS - 46 54 PHE 47 55 ASP 48 56 MET 49 57 GLY 50 58 ALA - 51 59 TYR 52 60 LYS 53 61 SER 54 62 SER 55 63 LYS - 56 64 ASP 57 65 ASP 58 66 ALA 59 67 LYS 60 68 ILE - 61 69 THR 62 70 VAL 63 71 ILE 64 72 LEU 65 73 ARG - 66 74 ILE 67 75 SER 68 76 LYS 69 77 THR 70 78 GLN - 71 79 LEU 72 80 TYR 73 81 VAL 74 82 THR 75 83 ALA - 76 84 GLN 77 85 ASP 78 86 GLU 79 87 ASP 80 88 GLN - 81 89 PRO 82 90 VAL 83 91 LEU 84 92 LEU 85 93 LYS - 86 94 GLU 87 95 MET 88 96 PRO 89 97 GLU 90 98 ILE - 91 99 PRO 92 100 LYS 93 101 THR 94 102 ILE 95 103 THR - 96 104 GLY 97 105 SER 98 106 GLU 99 107 THR 100 108 ASN - 101 109 LEU 102 110 LEU 103 111 PHE 104 112 PHE 105 113 TRP - 106 114 GLU 107 115 THR 108 116 HIS 109 117 GLY 110 118 THR - 111 119 LYS 112 120 ASN 113 121 TYR 114 122 PHE 115 123 THR - 116 124 SER 117 125 VAL 118 126 ALA 119 127 HIS 120 128 PRO - 121 129 ASN 122 130 LEU 123 131 PHE 124 132 ILE 125 133 ALA - 126 134 THR 127 135 LYS 128 136 GLN 129 137 ASP 130 138 TYR - 131 139 TRP 132 140 VAL 133 141 CYS 134 142 LEU 135 143 ALA - 136 144 GLY 137 145 GLY 138 146 PRO 139 147 PRO 140 148 SER - 141 149 ILE 142 150 THR 143 151 ASP 144 152 PHE 145 153 GLN - 146 154 ILE 147 155 LEU 148 156 GLU 149 157 ASN 150 158 GLN - 151 159 ALA - - stop_ - - _Sequence_homology_query_date 2010-03-13 - _Sequence_homology_query_revised_last_date 2010-03-13 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 2ILA "Structure Of Interleukin 1alpha At 2.7-Angstroms Resolution" 100.00 155 99.34 99.34 1.13e-83 - DBJ BAG37367 "unnamed protein product [Homo sapiens]" 100.00 271 100.00 100.00 1.34e-85 - DBJ BAG73310 "interleukin 1 alpha [synthetic construct]" 100.00 271 100.00 100.00 1.34e-85 - EMBL CAA26371 "unnamed protein product [Homo sapiens]" 100.00 271 100.00 100.00 1.34e-85 - EMBL CAA26604 "unnamed protein product [Homo sapiens]" 100.00 271 100.00 100.00 1.20e-85 - EMBL CAA27448 "IL-1-alpha [Homo sapiens]" 100.00 271 100.00 100.00 1.20e-85 - EMBL CAA39086 "interleukin-1 alpha [synthetic construct]" 100.00 160 100.00 100.00 1.46e-84 - EMBL CAA39566 "prointerleukin-1 alpha [Homo sapiens]" 100.00 271 100.00 100.00 1.34e-85 - GB AAA59133 "interleukin 1-alpha [Homo sapiens]" 100.00 271 100.00 100.00 1.34e-85 - GB AAA59134 "interleukin 1-alpha [Homo sapiens]" 100.00 271 100.00 100.00 1.34e-85 - GB AAA72560 "interleukin 1-alpha [synthetic construct]" 100.00 160 100.00 100.00 1.46e-84 - GB AAA72919 "interleukin 1-alpha [synthetic construct]" 100.00 160 100.00 100.00 1.46e-84 - GB AAH13142 "Interleukin 1, alpha [Homo sapiens]" 100.00 271 100.00 100.00 1.34e-85 - PRF 1107273A "interleukin 1alpha" 100.00 271 100.00 100.00 1.34e-85 - PRF 1924310A "interleukin 1alpha" 100.00 160 100.00 100.00 1.46e-84 - REF NP_000566 "interleukin-1 alpha proprotein [Homo sapiens]" 100.00 271 100.00 100.00 1.34e-85 - REF XP_525866 "PREDICTED: interleukin 1, alpha [Pan troglodytes]" 100.00 271 100.00 100.00 1.34e-85 - SP P01583 "RecName: Full=Interleukin-1 alpha; Short=IL-1 alpha; AltName: Full=Hematopoietin-1; Flags: Precursor" 100.00 271 100.00 100.00 1.34e-85 - tpe|CAD29871.1| CAD29871 "TPA: pro-interleukin-1-alpha [Homo sapiens]" 100.00 271 100.00 100.00 1.34e-85 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - _Strain - - $entity Human 9606 Eukaryota Metazoa Homo sapiens BL21DE3 - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $entity 'recombinant technology' . Escherichia coli BL21DE3 pET(20b)+ - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - TRIS 10 mM 'natural abundance' - 'sodium chloride' 100 mM 'natural abundance' - $entity 1.4 mM 'natural abundance' - H2O 90 % 'natural abundance' - D2O 10 % 'natural abundance' - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_Aria - _Saveframe_category software - - _Name Aria - _Version 1.1 - - loop_ - _Vendor - _Address - _Electronic_address - - 'Dr. Michael Nilges, Institut Pasteur' - -; -Unite de Bioinformatique Structurale, -Institut Pasteur, 25-28 rue du Dr Roux, -75015 Paris, France -; - nilges@pasteur.fr - - - stop_ - - loop_ - _Task - - 'Automated NOE assignment' - 'NMR structure calculation' - - stop_ - - _Details 'ARIA 1.1 is using CNS 1.1' - _Citation_label $reference_1 - -save_ - - -save_SPARKY - _Saveframe_category software - - _Name SPARKY - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - Goddard . . - - stop_ - - loop_ - _Task - - 'chemical shift assignment' - - stop_ - - _Details 'For chemical shift assignment and peak picking in 3D NOESY' - -save_ - - -save_TALOS - _Saveframe_category software - - _Name TALOS - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Cornilescu, Delaglio and Bax' . . - - stop_ - - loop_ - _Task - - 'dihedral angles' - - stop_ - - _Details 'For dihedral angle restrains' - -save_ - - -save_VNMRJ - _Saveframe_category software - - _Name VNMRJ - _Version VNMRJ_2.2C - - loop_ - _Vendor - _Address - _Electronic_address - - Varian . . - - stop_ - - loop_ - _Task - - processing - - stop_ - - _Details 'For spectra processing' - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model VNMRS - _Field_strength 700 - _Details . - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_2D_1H-15N_HSQC_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $sample_1 - -save_ - - -save_2D_1H-13C_HSQC_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-13C HSQC' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCA_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCA' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCO_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCO' - _Sample_label $sample_1 - -save_ - - -save_3D_HN(CO)CA_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HN(CO)CA' - _Sample_label $sample_1 - -save_ - - -save_3D_CBCA(CO)NH_6 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D CBCA(CO)NH' - _Sample_label $sample_1 - -save_ - - -save_3D_HBHA(CO)NH_7 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HBHA(CO)NH' - _Sample_label $sample_1 - -save_ - - -save_3D_H(CCO)NH_8 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D H(CCO)NH' - _Sample_label $sample_1 - -save_ - - -save_3D_HCCH-TOCSY_9 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HCCH-TOCSY' - _Sample_label $sample_1 - -save_ - - -save_3D_C(CO)NH_10 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D C(CO)NH' - _Sample_label $sample_1 - -save_ - - -save_3D_1H-15N_NOESY_11 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 1H-15N NOESY' - _Sample_label $sample_1 - -save_ - - -save_3D_1H-13C_NOESY_12 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 1H-13C NOESY' - _Sample_label $sample_1 - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 298 . K - pH 7.5 . pH - pressure 1 . atm - 'ionic strength' 0.1 . M - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_IL_1a_Chemical_shifts - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - TSP H 1 'methyl protons' ppm 0 internal direct . . . 1.00 - TSP C 13 'methyl carbon' ppm 0 internal direct . . . 1.00 - TSP N 15 nitrogen ppm 0 internal direct . . . 1.00 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# The values other than 1 are used for those atoms with different # -# chemical shifts that cannot be assigned to stereospecific atoms # -# or to specific residues or chains. # -# # -# Index Value Definition # -# # -# 1 Unique (including isolated methyl protons, # -# geminal atoms, and geminal methyl # -# groups with identical chemical shifts) # -# (e.g. ILE HD11, HD12, HD13 protons) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups (e.g. ASP HB2 and HB3 # -# protons, LEU CD1 and CD2 carbons, or # -# LEU HD11, HD12, HD13 and HD21, HD22, # -# HD23 methyl protons) # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. TYR HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. LYS HG and # -# HD protons or TRP HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # -# 6 Intermolecular ambiguities (e.g. ASP 31 CA # -# in monomer 1 and ASP 31 CA in monomer 2 # -# of an asymmetrical homodimer, duplex # -# DNA assignments, or other assignments # -# that may apply to atoms in one or more # -# molecule in the molecular assembly) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_set - _Saveframe_category assigned_chemical_shifts - - _Details 'Derived from the file: /home/hanmin/krishna/ILA/run43/data/15N/15N.ppm' - - loop_ - _Experiment_label - - '2D 1H-15N HSQC' - '3D HNCA' - '3D HNCO' - '3D HN(CO)CA' - '3D CBCA(CO)NH' - '3D HBHA(CO)NH' - '3D H(CCO)NH' - '3D HCCH-TOCSY' - '3D C(CO)NH' - '3D 1H-15N NOESY' - '3D 1H-13C NOESY' - - stop_ - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $IL_1a_Chemical_shifts - _Mol_system_component_name entity - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 9 ASN HA H 4.59 0.003 1 - 2 9 ASN HB2 H 2.67 0.003 2 - 3 9 ASN HB3 H 2.67 0.003 2 - 5 9 ASN CA C 52.81 0.003 1 - 6 9 ASN CB C 38.42 0.003 1 - 7 10 VAL H H 7.68 0.003 1 - 8 10 VAL HA H 3.60 0.003 1 - 9 10 VAL HB H 1.72 0.003 1 - 10 10 VAL HG1 H 0.51 0.003 2 - 11 10 VAL HG2 H 0.74 0.003 2 - 12 10 VAL C C 175.20 0.003 1 - 13 10 VAL CA C 62.76 0.003 1 - 14 10 VAL CB C 32.46 0.003 1 - 15 10 VAL CG1 C 21.12 0.003 2 - 16 10 VAL CG2 C 21.92 0.003 2 - 17 10 VAL N N 120.42 0.003 1 - 18 11 LYS H H 8.18 0.003 1 - 19 11 LYS HA H 4.63 0.003 1 - 20 11 LYS HB2 H 1.49 0.003 2 - 21 11 LYS HB3 H 1.49 0.003 2 - 22 11 LYS HE2 H 2.81 0.003 2 - 23 11 LYS HE3 H 2.81 0.003 2 - 24 11 LYS HG2 H 1.19 0.003 2 - 25 11 LYS HG3 H 1.19 0.003 2 - 26 11 LYS C C 174.37 0.003 1 - 27 11 LYS CA C 54.87 0.003 1 - 28 11 LYS CB C 34.52 0.003 1 - 29 11 LYS CD C 29.05 0.003 1 - 30 11 LYS CG C 24.49 0.003 1 - 31 11 LYS N N 126.12 0.003 1 - 32 12 TYR H H 8.75 0.003 1 - 33 12 TYR HA H 4.90 0.003 1 - 34 12 TYR HB2 H 2.54 0.003 2 - 35 12 TYR HB3 H 2.54 0.003 2 - 36 12 TYR C C 175.59 0.003 1 - 37 12 TYR CA C 56.78 0.003 1 - 38 12 TYR CB C 40.39 0.003 1 - 39 12 TYR N N 120.22 0.003 1 - 40 13 ASN H H 8.96 0.003 1 - 41 13 ASN HA H 5.66 0.003 1 - 42 13 ASN HB2 H 2.55 0.003 2 - 43 13 ASN HB3 H 2.58 0.003 2 - 44 13 ASN C C 175.25 0.003 1 - 45 13 ASN CA C 52.09 0.003 1 - 46 13 ASN CB C 41.70 0.003 1 - 47 13 ASN N N 120.62 0.003 1 - 48 14 PHE H H 8.81 0.003 1 - 49 14 PHE HA H 3.08 0.003 1 - 50 14 PHE HB2 H 2.51 0.003 2 - 51 14 PHE HB3 H 2.51 0.003 2 - 53 14 PHE CA C 58.69 0.003 1 - 54 14 PHE CB C 39.20 0.003 1 - 55 14 PHE N N 125.02 0.003 1 - 56 15 MET H H 8.25 0.003 1 - 57 15 MET HA H 4.13 0.003 1 - 58 15 MET HB2 H 1.46 0.003 2 - 59 15 MET HB3 H 1.70 0.003 2 - 60 15 MET HG2 H 2.27 0.003 2 - 61 15 MET HG3 H 2.27 0.003 2 - 62 15 MET C C 174.11 0.003 1 - 63 15 MET CA C 56.12 0.003 1 - 64 15 MET CB C 34.46 0.003 1 - 65 15 MET CG C 31.11 0.003 1 - 66 15 MET N N 125.42 0.003 1 - 67 16 ARG H H 6.19 0.003 1 - 68 16 ARG HA H 3.99 0.003 1 - 69 16 ARG HB2 H 1.86 0.003 2 - 70 16 ARG HB3 H 1.48 0.003 2 - 71 16 ARG HD2 H 1.09 0.003 1 - 72 16 ARG HD3 H 1.09 0.003 2 - 73 16 ARG HG2 H 0.89 0.003 1 - 74 16 ARG HG3 H 0.89 0.003 2 - 75 16 ARG C C 175.35 0.003 1 - 76 16 ARG CA C 55.22 0.003 1 - 77 16 ARG CB C 30.59 0.003 1 - 78 16 ARG CD C 42.81 0.003 1 - 79 16 ARG CG C 24.98 0.003 1 - 80 16 ARG N N 109.02 0.003 1 - 81 17 ILE H H 8.79 0.003 1 - 82 17 ILE HA H 4.43 0.003 1 - 83 17 ILE HB H 1.09 0.003 1 - 84 17 ILE HD1 H -0.09 0.003 1 - 85 17 ILE HG12 H 0.58 0.003 1 - 86 17 ILE HG13 H 0.58 0.003 2 - 87 17 ILE CA C 59.90 0.003 1 - 88 17 ILE CB C 34.94 0.003 1 - 89 17 ILE CG1 C 27.89 0.003 1 - 90 17 ILE CG2 C 17.56 0.003 1 - 91 17 ILE N N 120.62 0.003 1 - 92 18 ILE H H 8.54 0.003 1 - 93 18 ILE HA H 4.42 0.003 1 - 94 18 ILE HB H 1.91 0.003 1 - 95 18 ILE HD1 H 0.82 0.003 1 - 96 18 ILE C C 176.61 0.003 1 - 97 18 ILE CA C 61.71 0.003 1 - 98 18 ILE CB C 39.70 0.003 1 - 99 18 ILE N N 119.52 0.003 1 - 100 19 LYS H H 7.29 0.003 1 - 101 19 LYS HA H 4.42 0.003 1 - 102 19 LYS HB2 H 1.42 0.003 2 - 103 19 LYS HB3 H 1.42 0.003 2 - 104 19 LYS HE2 H 2.79 0.003 2 - 105 19 LYS HE3 H 2.79 0.003 2 - 106 19 LYS HG2 H 1.19 0.003 2 - 107 19 LYS HG3 H 1.19 0.003 2 - 108 19 LYS C C 174.19 0.003 1 - 109 19 LYS CA C 56.99 0.003 1 - 110 19 LYS CB C 36.90 0.003 1 - 111 19 LYS CD C 28.11 0.003 1 - 112 19 LYS CG C 24.65 0.003 1 - 113 19 LYS N N 120.82 0.003 1 - 114 20 TYR H H 9.00 0.003 1 - 115 20 TYR HA H 5.05 0.003 1 - 116 20 TYR HB2 H 2.74 0.003 2 - 117 20 TYR HB3 H 2.74 0.003 2 - 118 20 TYR C C 175.32 0.003 1 - 119 20 TYR CA C 57.42 0.003 1 - 120 20 TYR CB C 41.60 0.003 1 - 121 20 TYR N N 122.22 0.003 1 - 122 21 GLU H H 8.55 0.003 1 - 123 21 GLU HA H 3.63 0.003 1 - 124 21 GLU HB2 H 2.06 0.003 2 - 125 21 GLU HB3 H 2.19 0.003 2 - 126 21 GLU HG2 H 2.18 0.003 2 - 127 21 GLU HG3 H 2.18 0.003 2 - 128 21 GLU C C 174.76 0.003 1 - 129 21 GLU CA C 56.90 0.003 1 - 130 21 GLU CB C 28.20 0.003 1 - 131 21 GLU CG C 37.07 0.003 1 - 132 21 GLU N N 121.82 0.003 1 - 133 22 PHE H H 9.13 0.003 1 - 134 22 PHE HA H 5.37 0.003 1 - 135 22 PHE HB2 H 2.04 0.003 2 - 136 22 PHE HB3 H 2.04 0.003 2 - 137 22 PHE CA C 55.02 0.003 1 - 138 22 PHE CB C 41.67 0.003 1 - 139 22 PHE N N 117.02 0.003 1 - 140 23 ILE H H 8.54 0.003 1 - 141 23 ILE HA H 4.55 0.003 1 - 142 23 ILE HB H 1.69 0.003 1 - 143 23 ILE HD1 H 0.72 0.003 1 - 144 23 ILE HG12 H 1.46 0.003 1 - 145 23 ILE HG13 H 1.46 0.003 2 - 146 23 ILE C C 175.94 0.003 1 - 147 23 ILE CA C 59.99 0.003 1 - 148 23 ILE CB C 41.75 0.003 1 - 149 23 ILE CD1 C 15.45 0.003 1 - 150 23 ILE CG2 C 16.93 0.003 1 - 151 23 ILE N N 119.92 0.003 1 - 152 24 LEU H H 8.87 0.003 1 - 153 24 LEU HA H 5.20 0.003 1 - 154 24 LEU HB2 H 1.48 0.003 2 - 155 24 LEU HB3 H 1.48 0.003 2 - 156 24 LEU HD1 H 0.54 0.003 2 - 157 24 LEU HD2 H -0.45 0.003 2 - 158 24 LEU HG H 0.91 0.003 1 - 159 24 LEU C C 174.80 0.003 1 - 160 24 LEU CA C 53.39 0.003 1 - 161 24 LEU CB C 45.41 0.003 1 - 162 24 LEU CG C 24.90 0.003 1 - 163 24 LEU N N 125.02 0.003 1 - 164 25 ASN H H 8.40 0.003 1 - 165 25 ASN HA H 5.86 0.003 1 - 166 25 ASN HB2 H 2.45 0.003 2 - 167 25 ASN HB3 H 2.45 0.003 2 - 168 25 ASN C C 176.38 0.003 1 - 169 25 ASN CA C 49.85 0.003 1 - 170 25 ASN CB C 41.30 0.003 1 - 171 25 ASN N N 119.92 0.003 1 - 172 26 ASP H H 9.20 0.003 1 - 173 26 ASP HA H 4.47 0.003 1 - 174 26 ASP HB2 H 2.62 0.003 2 - 175 26 ASP HB3 H 2.45 0.003 2 - 176 26 ASP C C 179.46 0.003 1 - 177 26 ASP CA C 52.56 0.003 1 - 178 26 ASP CB C 41.59 0.003 1 - 179 26 ASP N N 121.82 0.003 1 - 180 27 ALA H H 6.07 0.003 1 - 181 27 ALA HA H 3.90 0.003 1 - 182 27 ALA HB H 1.31 0.003 1 - 183 27 ALA C C 178.82 0.003 1 - 184 27 ALA CA C 54.20 0.003 1 - 185 27 ALA CB C 19.81 0.003 1 - 186 27 ALA N N 117.72 0.003 1 - 187 28 LEU H H 8.01 0.003 1 - 188 28 LEU HA H 4.22 0.003 1 - 189 28 LEU HB2 H 1.48 0.003 2 - 190 28 LEU HB3 H 1.63 0.003 2 - 191 28 LEU HD1 H 0.66 0.003 1 - 192 28 LEU HD2 H 0.66 0.003 1 - 193 28 LEU HG H 1.30 0.003 1 - 195 28 LEU CA C 53.70 0.003 1 - 196 28 LEU CB C 40.88 0.003 1 - 197 28 LEU CD1 C 24.88 0.003 2 - 198 28 LEU CD2 C 22.04 0.003 2 - 199 28 LEU CG C 26.91 0.003 1 - 200 28 LEU N N 117.62 0.003 1 - 201 29 ASN H H 8.36 0.003 1 - 202 29 ASN HA H 4.05 0.003 1 - 203 29 ASN HB2 H 2.79 0.003 2 - 204 29 ASN HB3 H 2.99 0.003 2 - 205 29 ASN C C 174.93 0.003 1 - 206 29 ASN CA C 54.73 0.003 1 - 207 29 ASN CB C 36.78 0.003 1 - 209 30 GLN H H 8.42 0.003 1 - 210 30 GLN HA H 3.88 0.003 1 - 211 30 GLN HB2 H 2.31 0.003 2 - 212 30 GLN HB3 H 2.31 0.003 2 - 213 30 GLN C C 175.82 0.003 1 - 214 30 GLN CA C 55.04 0.003 1 - 215 30 GLN CB C 29.77 0.003 1 - 216 30 GLN CG C 35.89 0.003 1 - 217 30 GLN N N 117.12 0.003 1 - 218 31 SER H H 8.39 0.003 1 - 219 31 SER HA H 5.55 0.003 1 - 220 31 SER HB2 H 3.87 0.003 2 - 221 31 SER HB3 H 3.87 0.003 2 - 222 31 SER C C 174.77 0.003 1 - 223 31 SER CA C 57.30 0.003 1 - 224 31 SER CB C 65.13 0.003 1 - 225 31 SER N N 120.12 0.003 1 - 226 32 ILE H H 8.30 0.003 1 - 227 32 ILE HA H 4.65 0.003 1 - 228 32 ILE HB H 2.19 0.003 1 - 229 32 ILE HD1 H 0.82 0.003 1 - 230 32 ILE HG12 H 0.98 0.003 1 - 231 32 ILE HG13 H 0.98 0.003 2 - 232 32 ILE C C 176.58 0.003 1 - 233 32 ILE CA C 62.24 0.003 1 - 234 32 ILE CB C 35.78 0.003 1 - 235 32 ILE N N 121.32 0.003 1 - 236 33 ILE H H 8.84 0.003 1 - 237 33 ILE HA H 4.59 0.003 1 - 238 33 ILE HB H 1.81 0.003 1 - 239 33 ILE C C 175.07 0.003 1 - 240 33 ILE CA C 60.05 0.003 1 - 241 33 ILE CB C 42.58 0.003 1 - 242 33 ILE N N 121.62 0.003 1 - 243 34 ARG H H 8.38 0.003 1 - 244 34 ARG HA H 4.62 0.003 1 - 245 34 ARG HB2 H 1.82 0.003 2 - 246 34 ARG HB3 H 1.82 0.003 2 - 247 34 ARG C C 176.25 0.003 1 - 248 34 ARG CA C 56.60 0.003 1 - 249 34 ARG CB C 30.33 0.003 1 - 250 34 ARG N N 119.52 0.003 1 - 251 35 ALA H H 8.09 0.003 1 - 252 35 ALA HA H 4.42 0.003 1 - 253 35 ALA HB H 1.24 0.003 1 - 254 35 ALA C C 176.04 0.003 1 - 255 35 ALA CA C 51.60 0.003 1 - 256 35 ALA CB C 21.03 0.003 1 - 257 35 ALA N N 125.12 0.003 1 - 258 36 ASN H H 8.30 0.003 1 - 259 36 ASN HA H 4.28 0.003 1 - 260 36 ASN HB2 H 3.05 0.003 2 - 261 36 ASN HB3 H 3.05 0.003 2 - 262 36 ASN CA C 53.41 0.003 1 - 263 36 ASN CB C 47.66 0.003 1 - 264 36 ASN N N 115.82 0.003 1 - 265 37 ASP HA H 4.22 0.003 1 - 266 37 ASP HB2 H 2.45 0.003 2 - 267 37 ASP HB3 H 2.45 0.003 2 - 269 37 ASP CA C 56.78 0.003 1 - 270 37 ASP CB C 40.32 0.003 1 - 271 38 GLN H H 7.85 0.003 1 - 272 38 GLN HA H 4.36 0.003 1 - 273 38 GLN HB2 H 1.48 0.003 2 - 274 38 GLN HB3 H 1.63 0.003 2 - 278 38 GLN CG C 33.70 0.003 1 - 280 39 TYR H H 7.26 0.003 1 - 281 39 TYR HA H 5.19 0.003 1 - 282 39 TYR HB2 H 3.17 0.003 2 - 283 39 TYR HB3 H 3.17 0.003 2 - 284 39 TYR C C 175.95 0.003 1 - 285 39 TYR CA C 54.33 0.003 1 - 286 39 TYR CB C 41.65 0.003 1 - 288 40 LEU H H 9.72 0.003 1 - 289 40 LEU HA H 5.17 0.003 1 - 290 40 LEU HB2 H 1.52 0.003 2 - 291 40 LEU HB3 H 1.52 0.003 2 - 292 40 LEU HD1 H 0.63 0.003 2 - 293 40 LEU HG H 1.24 0.003 1 - 294 40 LEU C C 176.98 0.003 1 - 295 40 LEU CA C 53.27 0.003 1 - 296 40 LEU CB C 44.91 0.003 1 - 297 40 LEU CG C 25.29 0.003 1 - 298 40 LEU N N 119.92 0.003 1 - 299 41 THR H H 9.07 0.003 1 - 300 41 THR HA H 4.68 0.003 1 - 301 41 THR HB H 3.99 0.003 1 - 302 41 THR HG2 H 0.62 0.003 1 - 303 41 THR C C 170.91 0.003 1 - 304 41 THR CA C 60.24 0.003 1 - 305 41 THR CB C 69.76 0.003 1 - 306 41 THR N N 115.92 0.003 1 - 307 42 ALA H H 8.27 0.003 1 - 308 42 ALA HA H 5.44 0.003 1 - 309 42 ALA HB H 1.06 0.003 1 - 310 42 ALA C C 176.47 0.003 1 - 311 42 ALA CA C 50.62 0.003 1 - 312 42 ALA CB C 21.74 0.003 1 - 313 42 ALA N N 123.52 0.003 1 - 314 43 ALA H H 8.72 0.003 1 - 315 43 ALA HA H 4.46 0.003 1 - 316 43 ALA HB H 1.17 0.003 1 - 317 43 ALA C C 176.89 0.003 1 - 318 43 ALA CA C 51.15 0.003 1 - 319 43 ALA CB C 22.96 0.003 1 - 320 43 ALA N N 122.72 0.003 1 - 321 44 ALA H H 8.77 0.003 1 - 322 44 ALA HA H 4.45 0.003 1 - 323 44 ALA HB H 1.20 0.003 1 - 324 44 ALA C C 177.21 0.003 1 - 325 44 ALA CA C 52.34 0.003 1 - 326 44 ALA CB C 17.52 0.003 1 - 327 44 ALA N N 124.92 0.003 1 - 328 45 LEU H H 8.57 0.003 1 - 329 45 LEU HA H 4.42 0.003 1 - 330 45 LEU HB2 H 1.23 0.003 2 - 331 45 LEU HB3 H 1.23 0.003 2 - 332 45 LEU HD1 H 0.71 0.003 1 - 333 45 LEU HD2 H 0.71 0.003 1 - 334 45 LEU CA C 53.65 0.003 1 - 335 45 LEU CB C 43.81 0.003 1 - 336 45 LEU N N 124.42 0.003 1 - 337 47 ASN HA H 4.67 0.003 1 - 338 47 ASN HB2 H 2.57 0.003 2 - 339 47 ASN HB3 H 2.81 0.003 2 - 340 47 ASN C C 175.87 0.003 1 - 341 47 ASN CA C 51.62 0.003 1 - 342 47 ASN CB C 39.02 0.003 1 - 343 48 LEU H H 8.67 0.003 1 - 344 48 LEU HA H 3.92 0.003 1 - 345 48 LEU HB2 H 1.54 0.003 2 - 346 48 LEU HB3 H 1.54 0.003 2 - 347 48 LEU HD1 H 0.74 0.003 1 - 348 48 LEU HD2 H 0.74 0.003 1 - 349 48 LEU HG H 0.74 0.003 1 - 350 48 LEU C C 178.41 0.003 1 - 351 48 LEU CA C 56.66 0.003 1 - 352 48 LEU CB C 40.97 0.003 1 - 353 48 LEU CD1 C 23.36 0.003 1 - 354 48 LEU CD2 C 23.36 0.003 1 - 355 48 LEU CG C 25.07 0.003 1 - 356 48 LEU N N 123.52 0.003 1 - 357 49 ASP H H 8.19 0.003 1 - 358 49 ASP HA H 4.20 0.003 1 - 359 49 ASP HB2 H 2.49 0.003 2 - 360 49 ASP HB3 H 2.49 0.003 2 - 361 49 ASP C C 177.66 0.003 1 - 362 49 ASP CA C 56.64 0.003 1 - 364 49 ASP N N 118.42 0.003 1 - 365 50 GLU H H 7.50 0.003 1 - 366 50 GLU HA H 4.01 0.003 1 - 367 50 GLU HB2 H 1.98 0.003 2 - 368 50 GLU HB3 H 1.98 0.003 2 - 369 50 GLU HG2 H 2.13 0.003 2 - 370 50 GLU HG3 H 2.13 0.003 2 - 371 50 GLU C C 176.61 0.003 1 - 372 50 GLU CA C 56.41 0.003 1 - 373 50 GLU CB C 29.88 0.003 1 - 374 50 GLU CG C 36.63 0.003 1 - 375 50 GLU N N 114.52 0.003 1 - 376 51 ALA H H 7.28 0.003 1 - 377 51 ALA HA H 4.06 0.003 1 - 378 51 ALA HB H 1.41 0.003 1 - 379 51 ALA C C 178.33 0.003 1 - 380 51 ALA CA C 52.12 0.003 1 - 381 51 ALA CB C 19.60 0.003 1 - 382 51 ALA N N 120.82 0.003 1 - 383 52 VAL H H 8.15 0.003 1 - 384 52 VAL HA H 3.47 0.003 1 - 385 52 VAL HB H 1.39 0.003 1 - 386 52 VAL HG1 H 0.66 0.003 2 - 387 52 VAL HG2 H -0.27 0.003 2 - 388 52 VAL C C 174.30 0.003 1 - 389 52 VAL CA C 62.65 0.003 1 - 390 52 VAL CB C 31.63 0.003 1 - 391 52 VAL CG1 C 24.57 0.003 2 - 392 52 VAL CG2 C 22.21 0.003 2 - 393 52 VAL N N 122.12 0.003 1 - 394 53 LYS H H 7.45 0.003 1 - 395 53 LYS HA H 4.46 0.003 1 - 396 53 LYS HB2 H 1.06 0.003 2 - 397 53 LYS HB3 H 1.06 0.003 2 - 398 53 LYS HG2 H 1.33 0.003 2 - 399 53 LYS HG3 H 1.33 0.003 2 - 400 53 LYS C C 175.42 0.003 1 - 401 53 LYS CA C 53.93 0.003 1 - 402 53 LYS CB C 32.23 0.003 1 - 403 53 LYS CD C 28.25 0.003 1 - 404 53 LYS CG C 26.11 0.003 1 - 405 53 LYS N N 123.92 0.003 1 - 406 54 PHE H H 9.02 0.003 1 - 407 54 PHE HA H 4.94 0.003 1 - 408 54 PHE HB2 H 2.01 0.003 2 - 409 54 PHE HB3 H 2.01 0.003 2 - 411 54 PHE CA C 56.37 0.003 1 - 413 54 PHE N N 120.02 0.003 1 - 414 55 ASP H H 9.01 0.003 1 - 415 55 ASP HA H 5.24 0.003 1 - 416 55 ASP HB2 H 2.56 0.003 2 - 417 55 ASP HB3 H 2.56 0.003 2 - 422 56 MET H H 8.69 0.003 1 - 423 56 MET HA H 5.60 0.003 1 - 424 56 MET HB2 H 1.80 0.003 2 - 425 56 MET HB3 H 1.80 0.003 2 - 426 56 MET HG2 H 2.12 0.003 2 - 427 56 MET HG3 H 2.12 0.003 2 - 428 56 MET C C 175.98 0.003 1 - 429 56 MET CA C 53.76 0.003 1 - 430 56 MET CB C 38.42 0.003 1 - 431 56 MET CG C 30.90 0.003 1 - 433 57 GLY H H 9.13 0.003 1 - 434 57 GLY HA2 H 3.46 0.003 1 - 435 57 GLY HA3 H 5.07 0.003 2 - 436 57 GLY C C 171.14 0.003 1 - 437 57 GLY CA C 44.45 0.003 1 - 438 57 GLY N N 112.42 0.003 1 - 439 58 ALA H H 8.68 0.003 1 - 440 58 ALA HA H 5.46 0.003 1 - 441 58 ALA HB H 1.39 0.003 1 - 442 58 ALA C C 176.14 0.003 1 - 443 58 ALA CA C 51.38 0.003 1 - 444 58 ALA CB C 21.85 0.003 1 - 445 58 ALA N N 124.42 0.003 1 - 446 59 TYR H H 9.24 0.003 1 - 447 59 TYR HA H 4.84 0.003 1 - 448 59 TYR HB2 H 2.49 0.003 1 - 449 59 TYR HB3 H 2.64 0.003 2 - 450 59 TYR C C 175.23 0.003 1 - 451 59 TYR CA C 57.03 0.003 1 - 452 59 TYR CB C 42.71 0.003 1 - 453 59 TYR N N 120.02 0.003 1 - 454 60 LYS H H 9.12 0.003 1 - 455 60 LYS HA H 4.92 0.003 1 - 456 60 LYS HB2 H 1.97 0.003 2 - 457 60 LYS HB3 H 1.88 0.003 2 - 458 60 LYS HD2 H 1.70 0.003 2 - 459 60 LYS HD3 H 1.70 0.003 2 - 460 60 LYS HE2 H 2.88 0.003 2 - 461 60 LYS HE3 H 2.88 0.003 2 - 462 60 LYS HG2 H 1.45 0.003 2 - 463 60 LYS HG3 H 1.45 0.003 2 - 464 60 LYS C C 177.13 0.003 1 - 465 60 LYS CA C 54.46 0.003 1 - 466 60 LYS CB C 35.26 0.003 1 - 467 60 LYS CD C 28.83 0.003 1 - 468 60 LYS CG C 24.49 0.003 1 - 469 60 LYS N N 120.02 0.003 1 - 470 61 SER H H 9.29 0.003 1 - 471 61 SER HA H 4.48 0.003 1 - 472 61 SER HB2 H 3.73 0.003 2 - 473 61 SER HB3 H 3.73 0.003 2 - 474 61 SER C C 175.70 0.003 1 - 475 61 SER CA C 57.03 0.003 1 - 476 61 SER CB C 64.10 0.003 1 - 477 61 SER N N 121.82 0.003 1 - 478 62 SER H H 8.31 0.003 1 - 479 62 SER HA H 4.17 0.003 1 - 480 62 SER HB2 H 3.97 0.003 2 - 481 62 SER HB3 H 3.97 0.003 2 - 482 62 SER CA C 59.45 0.003 1 - 483 62 SER N N 118.42 0.003 1 - 484 64 ASP HA H 4.45 0.003 1 - 485 64 ASP HB2 H 2.45 0.003 2 - 486 64 ASP HB3 H 2.62 0.003 2 - 487 64 ASP C C 175.87 0.003 1 - 488 64 ASP CA C 54.44 0.003 1 - 489 64 ASP CB C 40.71 0.003 1 - 490 65 ASP H H 7.99 0.003 1 - 491 65 ASP HA H 4.47 0.003 1 - 492 65 ASP HB2 H 2.61 0.003 2 - 493 65 ASP HB3 H 2.61 0.003 2 - 494 65 ASP C C 176.40 0.003 1 - 495 65 ASP CA C 54.29 0.003 1 - 496 65 ASP CB C 41.34 0.003 1 - 497 65 ASP N N 120.62 0.003 1 - 498 66 ALA H H 8.25 0.003 1 - 499 66 ALA HA H 4.20 0.003 1 - 500 66 ALA HB H 1.30 0.003 1 - 501 66 ALA C C 178.33 0.003 1 - 502 66 ALA CA C 52.80 0.003 1 - 503 66 ALA CB C 19.11 0.003 1 - 504 66 ALA N N 122.22 0.003 1 - 505 67 LYS H H 7.72 0.003 1 - 506 67 LYS HA H 4.22 0.003 1 - 507 67 LYS HB2 H 1.60 0.003 2 - 508 67 LYS HB3 H 1.60 0.003 2 - 509 67 LYS HD2 H 1.30 0.003 2 - 510 67 LYS HD3 H 1.30 0.003 2 - 511 67 LYS HE2 H 2.62 0.003 2 - 512 67 LYS HE3 H 2.62 0.003 2 - 513 67 LYS HG2 H 1.14 0.003 2 - 514 67 LYS HG3 H 1.14 0.003 2 - 515 67 LYS C C 176.03 0.003 1 - 516 67 LYS CA C 55.82 0.003 1 - 517 67 LYS CB C 33.55 0.003 1 - 518 67 LYS CD C 28.49 0.003 1 - 519 67 LYS CE C 41.46 0.003 1 - 520 67 LYS CG C 24.81 0.003 1 - 521 67 LYS N N 118.12 0.003 1 - 522 68 ILE H H 8.78 0.003 1 - 523 68 ILE HA H 4.44 0.003 1 - 524 68 ILE HB H 2.19 0.003 1 - 525 68 ILE HG12 H 0.94 0.003 2 - 526 68 ILE HG13 H 0.94 0.003 2 - 527 68 ILE HG2 H 0.72 0.003 1 - 528 68 ILE C C 176.19 0.003 1 - 529 68 ILE CA C 61.40 0.003 1 - 530 68 ILE CB C 37.74 0.003 1 - 531 68 ILE CG2 C 17.81 0.003 1 - 532 68 ILE N N 125.02 0.003 1 - 533 69 THR H H 8.58 0.003 1 - 534 69 THR HA H 5.04 0.003 1 - 535 69 THR HB H 3.89 0.003 1 - 536 69 THR HG2 H 0.69 0.003 1 - 537 69 THR C C 175.06 0.003 1 - 538 69 THR CA C 61.37 0.003 1 - 539 69 THR CB C 69.90 0.003 1 - 540 69 THR N N 122.42 0.003 1 - 541 70 VAL H H 9.97 0.003 1 - 542 70 VAL HA H 6.15 0.003 1 - 543 70 VAL HB H 2.29 0.003 1 - 544 70 VAL HG1 H 1.12 0.003 2 - 545 70 VAL HG2 H 0.86 0.003 2 - 547 70 VAL CA C 57.97 0.003 1 - 548 70 VAL CB C 36.58 0.003 1 - 549 70 VAL CG1 C 21.43 0.003 2 - 550 70 VAL CG2 C 17.08 0.003 2 - 551 70 VAL N N 116.52 0.003 1 - 552 71 ILE H H 8.84 0.003 1 - 553 71 ILE HA H 4.97 0.003 1 - 554 71 ILE HB H 1.73 0.003 1 - 555 71 ILE HD1 H -0.32 0.003 1 - 556 71 ILE HG12 H 0.95 0.003 2 - 557 71 ILE HG13 H 0.95 0.003 2 - 558 71 ILE C C 174.32 0.003 1 - 559 71 ILE CA C 58.28 0.003 1 - 560 71 ILE CG1 C 17.70 0.003 1 - 562 72 LEU H H 10.42 0.003 1 - 563 72 LEU HA H 5.09 0.003 1 - 564 72 LEU HB2 H 1.37 0.003 2 - 565 72 LEU HB3 H 1.37 0.003 2 - 566 72 LEU HD1 H 0.14 0.003 1 - 567 72 LEU HD2 H 0.14 0.003 1 - 568 72 LEU HG H 0.67 0.003 1 - 569 72 LEU C C 174.81 0.003 1 - 570 72 LEU CA C 53.62 0.003 1 - 571 72 LEU CB C 44.23 0.003 1 - 572 72 LEU CG C 23.35 0.003 1 - 573 72 LEU N N 126.62 0.003 1 - 574 73 ARG H H 8.41 0.003 1 - 575 73 ARG HA H 4.84 0.003 1 - 576 73 ARG HB2 H 2.02 0.003 1 - 577 73 ARG HB3 H 2.22 0.003 2 - 578 73 ARG HD2 H 2.57 0.003 2 - 579 73 ARG HD3 H 2.57 0.003 2 - 580 73 ARG HG2 H 0.97 0.003 1 - 581 73 ARG HG3 H 1.09 0.003 2 - 582 73 ARG C C 175.68 0.003 1 - 583 73 ARG CA C 52.31 0.003 1 - 584 73 ARG CB C 34.65 0.003 1 - 585 73 ARG N N 120.72 0.003 1 - 586 74 ILE H H 8.05 0.003 1 - 587 74 ILE HA H 3.72 0.003 1 - 588 74 ILE HB H 1.83 0.003 1 - 589 74 ILE HG2 H 0.58 0.003 1 - 590 74 ILE C C 177.12 0.003 1 - 591 74 ILE CA C 61.14 0.003 1 - 592 74 ILE CB C 33.99 0.003 1 - 593 74 ILE CG2 C 16.60 0.003 1 - 594 74 ILE N N 123.22 0.003 1 - 595 75 SER H H 9.16 0.003 1 - 596 75 SER HA H 3.92 0.003 1 - 597 75 SER HB2 H 3.72 0.003 2 - 598 75 SER HB3 H 3.72 0.003 2 - 599 75 SER C C 174.92 0.003 1 - 600 75 SER CA C 61.21 0.003 1 - 601 75 SER CB C 62.49 0.003 1 - 602 75 SER N N 128.82 0.003 1 - 603 76 LYS H H 9.14 0.003 1 - 604 76 LYS HA H 3.65 0.003 1 - 605 76 LYS HB2 H 1.82 0.003 2 - 606 76 LYS HB3 H 1.99 0.003 2 - 607 76 LYS HG2 H 1.16 0.003 2 - 608 76 LYS HG3 H 1.16 0.003 2 - 609 76 LYS C C 175.88 0.003 1 - 610 76 LYS CA C 57.56 0.003 1 - 611 76 LYS CB C 29.13 0.003 1 - 612 76 LYS CE C 42.05 0.003 1 - 613 76 LYS CG C 25.46 0.003 1 - 614 76 LYS N N 114.52 0.003 1 - 615 77 THR H H 7.71 0.003 1 - 616 77 THR HA H 4.96 0.003 1 - 617 77 THR HB H 3.44 0.003 1 - 618 77 THR HG2 H 0.93 0.003 1 - 619 77 THR C C 174.27 0.003 1 - 620 77 THR CA C 60.02 0.003 1 - 621 77 THR CB C 71.07 0.003 1 - 622 77 THR N N 109.22 0.003 1 - 623 78 GLN H H 8.84 0.003 1 - 624 78 GLN CA C 54.46 0.003 1 - 625 78 GLN CB C 31.55 0.003 1 - 626 78 GLN N N 124.32 0.003 1 - 627 79 LEU HA H 4.48 0.003 1 - 628 79 LEU HB2 H 0.70 0.003 2 - 629 79 LEU HB3 H 0.70 0.003 2 - 630 79 LEU C C 175.68 0.003 1 - 631 79 LEU CA C 53.65 0.003 1 - 632 79 LEU CB C 43.44 0.003 1 - 633 79 LEU CG C 25.74 0.003 1 - 634 80 TYR H H 8.72 0.003 1 - 635 80 TYR HA H 4.84 0.003 1 - 636 80 TYR HB2 H 2.51 0.003 2 - 637 80 TYR HB3 H 2.51 0.003 2 - 639 80 TYR CA C 56.54 0.003 1 - 640 80 TYR CB C 40.67 0.003 1 - 641 80 TYR N N 119.12 0.003 1 - 642 81 VAL H H 8.44 0.003 1 - 643 81 VAL HA H 3.63 0.003 1 - 644 81 VAL HB H 1.74 0.003 1 - 645 81 VAL HG1 H 0.68 0.003 2 - 646 81 VAL HG2 H 0.54 0.003 2 - 647 81 VAL C C 175.53 0.003 1 - 648 81 VAL CA C 64.05 0.003 1 - 649 81 VAL CB C 31.32 0.003 1 - 651 82 THR H H 8.72 0.003 1 - 652 82 THR HA H 4.80 0.003 1 - 653 82 THR HB H 3.71 0.003 1 - 654 82 THR C C 174.16 0.003 1 - 655 82 THR CA C 60.24 0.003 1 - 656 82 THR CB C 71.10 0.003 1 - 657 82 THR N N 117.72 0.003 1 - 658 83 ALA H H 8.36 0.003 1 - 659 83 ALA HA H 4.17 0.003 1 - 660 83 ALA HB H 1.48 0.003 1 - 661 83 ALA C C 178.25 0.003 1 - 662 83 ALA CA C 52.62 0.003 1 - 663 83 ALA CB C 21.16 0.003 1 - 664 83 ALA N N 124.62 0.003 1 - 665 84 GLN H H 7.98 0.003 1 - 666 84 GLN HA H 4.47 0.003 1 - 667 84 GLN HB2 H 2.07 0.003 2 - 668 84 GLN HB3 H 2.07 0.003 2 - 669 84 GLN HG2 H 2.46 0.003 2 - 670 84 GLN HG3 H 2.46 0.003 2 - 671 84 GLN C C 173.43 0.003 1 - 672 84 GLN CA C 56.29 0.003 1 - 673 84 GLN CB C 29.65 0.003 1 - 674 84 GLN CG C 35.96 0.003 1 - 675 84 GLN N N 120.92 0.003 1 - 676 85 ASP H H 7.49 0.003 1 - 677 85 ASP HA H 4.33 0.003 1 - 678 85 ASP HB2 H 2.24 0.003 2 - 679 85 ASP HB3 H 2.60 0.003 2 - 680 85 ASP C C 176.75 0.003 1 - 681 85 ASP CA C 51.90 0.003 1 - 682 85 ASP CB C 42.95 0.003 1 - 683 85 ASP N N 117.72 0.003 1 - 684 86 GLU H H 9.05 0.003 1 - 685 86 GLU HA H 3.31 0.003 1 - 686 86 GLU HB2 H 1.87 0.003 2 - 687 86 GLU HB3 H 2.17 0.003 2 - 688 86 GLU C C 176.04 0.003 1 - 689 86 GLU CA C 58.81 0.003 1 - 690 86 GLU CB C 28.99 0.003 1 - 691 86 GLU N N 121.02 0.003 1 - 692 87 ASP H H 9.03 0.003 1 - 693 87 ASP HA H 4.40 0.003 1 - 694 87 ASP HB2 H 2.86 0.003 2 - 695 87 ASP HB3 H 2.86 0.003 2 - 697 87 ASP CA C 56.56 0.003 1 - 698 87 ASP CB C 39.07 0.003 1 - 699 87 ASP N N 119.22 0.003 1 - 700 88 GLN H H 7.69 0.003 1 - 701 88 GLN HA H 4.41 0.003 1 - 702 88 GLN HB2 H 1.92 0.003 2 - 703 88 GLN HB3 H 1.92 0.003 2 - 704 88 GLN CA C 52.92 0.003 1 - 705 88 GLN CB C 29.28 0.003 1 - 707 89 PRO HA H 4.83 0.003 1 - 708 89 PRO HB2 H 2.20 0.003 2 - 709 89 PRO HB3 H 2.20 0.003 2 - 710 89 PRO C C 179.14 0.003 1 - 711 89 PRO CA C 62.28 0.003 1 - 712 89 PRO CB C 31.96 0.003 1 - 713 90 VAL H H 8.01 0.003 1 - 714 90 VAL HA H 4.50 0.003 1 - 715 90 VAL HB H 2.71 0.003 1 - 716 90 VAL HG1 H 0.74 0.003 2 - 717 90 VAL HG2 H 0.61 0.003 2 - 719 90 VAL CA C 61.71 0.003 1 - 720 90 VAL CB C 30.66 0.003 1 - 721 90 VAL CG1 C 21.27 0.003 2 - 722 90 VAL CG2 C 19.57 0.003 2 - 723 90 VAL N N 114.22 0.003 1 - 724 91 LEU H H 8.61 0.003 1 - 725 91 LEU HA H 5.02 0.003 1 - 726 91 LEU HB2 H 1.25 0.003 2 - 727 91 LEU HB3 H 1.25 0.003 2 - 728 91 LEU HG H 0.61 0.003 1 - 729 91 LEU C C 177.38 0.003 1 - 730 91 LEU CA C 52.78 0.003 1 - 731 91 LEU CB C 46.45 0.003 1 - 732 91 LEU CG C 24.65 0.003 1 - 734 92 LEU H H 8.46 0.003 1 - 735 92 LEU HA H 4.77 0.003 1 - 736 92 LEU HB2 H 1.57 0.003 2 - 737 92 LEU HB3 H 1.57 0.003 2 - 738 92 LEU HG H 0.60 0.003 1 - 739 92 LEU C C 176.38 0.003 1 - 740 92 LEU CA C 53.28 0.003 1 - 741 92 LEU CB C 42.10 0.003 1 - 742 92 LEU CG C 25.18 0.003 1 - 743 92 LEU N N 122.72 0.003 1 - 744 93 LYS H H 9.08 0.003 1 - 745 93 LYS HA H 4.47 0.003 1 - 746 93 LYS HB2 H 1.46 0.003 2 - 747 93 LYS HB3 H 1.61 0.003 2 - 748 93 LYS HD2 H 1.53 0.003 2 - 749 93 LYS HD3 H 1.53 0.003 2 - 750 93 LYS HG2 H 0.50 0.003 1 - 751 93 LYS HG3 H 0.69 0.003 2 - 752 93 LYS C C 175.53 0.003 1 - 753 93 LYS CA C 54.44 0.003 1 - 754 93 LYS CB C 36.27 0.003 1 - 755 93 LYS CD C 29.26 0.003 1 - 756 93 LYS CG C 24.81 0.003 1 - 757 93 LYS N N 124.72 0.003 1 - 758 94 GLU H H 8.59 0.003 1 - 759 94 GLU HA H 5.12 0.003 1 - 760 94 GLU HB2 H 1.69 0.003 2 - 761 94 GLU HB3 H 1.79 0.003 2 - 762 94 GLU HG2 H 1.97 0.003 2 - 763 94 GLU HG3 H 1.97 0.003 2 - 765 94 GLU CA C 55.43 0.003 1 - 766 94 GLU CB C 30.41 0.003 1 - 767 94 GLU CG C 36.62 0.003 1 - 768 94 GLU N N 126.32 0.003 1 - 769 95 MET H H 8.81 0.003 1 - 770 95 MET HA H 4.96 0.003 1 - 771 95 MET HB2 H 1.98 0.003 2 - 772 95 MET HB3 H 2.29 0.003 2 - 773 95 MET CA C 52.58 0.003 1 - 774 95 MET CB C 34.49 0.003 1 - 776 96 PRO HA H 4.17 0.003 1 - 777 96 PRO HB2 H 1.64 0.003 2 - 778 96 PRO HB3 H 2.18 0.003 2 - 780 96 PRO CA C 62.42 0.003 1 - 782 96 PRO CG C 27.21 0.003 1 - 783 97 GLU H H 6.93 0.003 1 - 784 97 GLU HA H 4.30 0.003 1 - 785 97 GLU HB2 H 1.51 0.003 2 - 786 97 GLU HB3 H 1.91 0.003 2 - 787 97 GLU C C 174.94 0.003 1 - 788 97 GLU CA C 53.62 0.003 1 - 789 97 GLU CB C 32.01 0.003 1 - 790 97 GLU CG C 34.59 0.003 1 - 792 98 ILE H H 8.22 0.003 1 - 793 98 ILE CA C 59.37 0.003 1 - 794 98 ILE CB C 38.98 0.003 1 - 795 98 ILE N N 124.12 0.003 1 - 796 99 PRO HA H 4.14 0.003 1 - 797 99 PRO HB2 H 1.58 0.003 2 - 798 99 PRO HB3 H 1.58 0.003 2 - 799 99 PRO C C 178.60 0.003 1 - 800 99 PRO CA C 62.42 0.003 1 - 801 99 PRO CB C 31.31 0.003 1 - 802 99 PRO CG C 27.76 0.003 1 - 803 100 LYS H H 8.67 0.003 1 - 804 100 LYS HA H 4.03 0.003 1 - 805 100 LYS HB2 H 1.86 0.003 2 - 806 100 LYS HB3 H 1.86 0.003 2 - 807 100 LYS HD2 H 1.56 0.003 2 - 808 100 LYS HD3 H 1.56 0.003 2 - 809 100 LYS HE2 H 2.90 0.003 2 - 810 100 LYS HE3 H 2.90 0.003 2 - 811 100 LYS C C 178.17 0.003 1 - 812 100 LYS CA C 58.56 0.003 1 - 813 100 LYS CB C 32.04 0.003 1 - 814 100 LYS CD C 28.42 0.003 1 - 815 100 LYS CG C 25.18 0.003 1 - 816 100 LYS N N 124.72 0.003 1 - 817 101 THR H H 7.62 0.003 1 - 818 101 THR HA H 5.33 0.003 1 - 819 101 THR HB H 3.73 0.003 1 - 820 101 THR C C 173.41 0.003 1 - 821 101 THR CA C 60.55 0.003 1 - 822 101 THR CB C 71.66 0.003 1 - 823 101 THR N N 112.02 0.003 1 - 824 102 ILE H H 9.15 0.003 1 - 825 102 ILE HA H 4.28 0.003 1 - 826 102 ILE HB H 1.14 0.003 1 - 827 102 ILE CA C 60.37 0.003 1 - 828 102 ILE CB C 41.71 0.003 1 - 829 102 ILE N N 125.82 0.003 1 - 830 103 THR HA H 4.53 0.003 1 - 831 103 THR HB H 4.09 0.003 1 - 832 103 THR C C 174.26 0.003 1 - 833 103 THR CA C 60.24 0.003 1 - 834 103 THR CB C 70.50 0.003 1 - 835 104 GLY H H 8.46 0.003 1 - 836 104 GLY HA2 H 4.63 0.003 2 - 837 104 GLY HA3 H 4.63 0.003 2 - 838 104 GLY CA C 46.80 0.003 1 - 839 104 GLY N N 108.72 0.003 1 - 840 105 SER HA H 4.03 0.003 1 - 841 105 SER HB2 H 3.77 0.003 2 - 842 105 SER HB3 H 3.77 0.003 2 - 843 105 SER C C 175.95 0.003 1 - 844 105 SER CA C 60.24 0.003 1 - 845 105 SER CB C 62.52 0.003 1 - 846 106 GLU H H 7.63 0.003 1 - 847 106 GLU HA H 4.24 0.003 1 - 848 106 GLU HB2 H 2.04 0.003 2 - 849 106 GLU HB3 H 2.04 0.003 2 - 850 106 GLU HG2 H 2.16 0.003 2 - 851 106 GLU HG3 H 2.16 0.003 2 - 852 106 GLU C C 176.51 0.003 1 - 853 106 GLU CA C 57.26 0.003 1 - 854 106 GLU CB C 29.40 0.003 1 - 855 106 GLU CG C 37.10 0.003 1 - 856 106 GLU N N 118.52 0.003 1 - 857 107 THR H H 7.43 0.003 1 - 858 107 THR HA H 3.19 0.003 1 - 859 107 THR HB H 3.82 0.003 1 - 860 107 THR C C 175.15 0.003 1 - 861 107 THR CA C 64.27 0.003 1 - 862 107 THR CB C 68.42 0.003 1 - 863 107 THR N N 108.52 0.003 1 - 864 108 ASN H H 7.49 0.003 1 - 865 108 ASN HA H 4.15 0.003 1 - 866 108 ASN HB2 H 2.68 0.003 2 - 867 108 ASN HB3 H 3.04 0.003 2 - 869 108 ASN CA C 55.16 0.003 1 - 871 108 ASN N N 118.12 0.003 1 - 872 109 LEU H H 7.46 0.003 1 - 873 109 LEU HA H 4.40 0.003 1 - 874 109 LEU HB2 H 1.53 0.003 2 - 875 109 LEU HB3 H 1.53 0.003 2 - 876 109 LEU HD1 H 0.66 0.003 1 - 877 109 LEU HD2 H 0.66 0.003 1 - 878 109 LEU HG H 1.40 0.003 1 - 882 109 LEU CD1 C 24.70 0.003 1 - 883 109 LEU CD2 C 24.70 0.003 1 - 884 109 LEU CG C 25.69 0.003 1 - 886 110 LEU H H 6.84 0.003 1 - 887 110 LEU HA H 4.89 0.003 1 - 888 110 LEU HB2 H 0.94 0.003 2 - 889 110 LEU HB3 H 0.94 0.003 2 - 890 110 LEU HD1 H -0.31 0.003 2 - 891 110 LEU HD2 H -0.47 0.003 2 - 892 110 LEU HG H 0.35 0.003 1 - 893 110 LEU C C 177.21 0.003 1 - 894 110 LEU CA C 52.61 0.003 1 - 895 110 LEU CB C 44.71 0.003 1 - 896 110 LEU CG C 25.61 0.003 1 - 898 111 PHE H H 9.37 0.003 1 - 899 111 PHE HA H 5.03 0.003 1 - 900 111 PHE HB2 H 2.85 0.003 2 - 901 111 PHE HB3 H 2.85 0.003 2 - 902 111 PHE C C 175.75 0.003 1 - 903 111 PHE CA C 56.31 0.003 1 - 904 111 PHE CB C 42.62 0.003 1 - 905 111 PHE N N 119.12 0.003 1 - 906 112 PHE H H 9.97 0.003 1 - 907 112 PHE HA H 5.51 0.003 1 - 908 112 PHE HB2 H 2.93 0.003 2 - 909 112 PHE HB3 H 2.93 0.003 2 - 910 112 PHE C C 176.64 0.003 1 - 911 112 PHE CA C 56.33 0.003 1 - 912 112 PHE CB C 38.47 0.003 1 - 913 112 PHE N N 121.82 0.003 1 - 914 113 TRP H H 8.89 0.003 1 - 915 113 TRP HA H 5.52 0.003 1 - 916 113 TRP HB2 H 3.20 0.003 2 - 917 113 TRP HB3 H 3.20 0.003 2 - 918 113 TRP C C 175.61 0.003 1 - 919 113 TRP CA C 53.96 0.003 1 - 920 113 TRP CB C 30.43 0.003 1 - 922 114 GLU H H 8.82 0.003 1 - 923 114 GLU HA H 4.35 0.003 1 - 924 114 GLU HB2 H 1.72 0.003 2 - 925 114 GLU HB3 H 1.72 0.003 2 - 926 114 GLU HG2 H 2.05 0.003 2 - 927 114 GLU HG3 H 2.05 0.003 2 - 928 114 GLU C C 174.62 0.003 1 - 929 114 GLU CA C 54.28 0.003 1 - 930 114 GLU CB C 33.77 0.003 1 - 931 114 GLU CG C 36.56 0.003 1 - 932 114 GLU N N 128.32 0.003 1 - 933 115 THR H H 7.91 0.003 1 - 934 115 THR HA H 4.98 0.003 1 - 935 115 THR HB H 4.34 0.003 1 - 936 115 THR C C 174.11 0.003 1 - 937 115 THR CA C 59.99 0.003 1 - 938 115 THR CB C 72.17 0.003 1 - 939 115 THR N N 115.22 0.003 1 - 940 116 HIS H H 8.17 0.003 1 - 941 116 HIS CA C 53.97 0.003 1 - 942 116 HIS N N 116.22 0.003 1 - 943 118 THR HA H 4.20 0.003 1 - 944 118 THR HB H 4.42 0.003 1 - 945 118 THR C C 174.78 0.003 1 - 946 118 THR CA C 61.95 0.003 1 - 947 118 THR CB C 68.75 0.003 1 - 948 119 LYS H H 7.84 0.003 1 - 949 119 LYS HA H 4.22 0.003 1 - 950 119 LYS HB2 H 1.29 0.003 2 - 951 119 LYS HB3 H 1.29 0.003 2 - 952 119 LYS HD2 H 1.54 0.003 2 - 953 119 LYS HD3 H 1.54 0.003 2 - 954 119 LYS HE2 H 2.06 0.003 2 - 955 119 LYS HE3 H 2.06 0.003 2 - 957 119 LYS CA C 56.38 0.003 1 - 959 119 LYS CD C 29.04 0.003 1 - 960 119 LYS CG C 25.36 0.003 1 - 961 119 LYS N N 120.52 0.003 1 - 962 120 ASN H H 8.70 0.003 1 - 963 120 ASN HA H 5.35 0.003 1 - 964 120 ASN HB2 H 2.68 0.003 2 - 965 120 ASN HB3 H 2.68 0.003 2 - 966 120 ASN C C 172.73 0.003 1 - 967 120 ASN CA C 52.68 0.003 1 - 968 120 ASN CB C 42.41 0.003 1 - 970 121 TYR HA H 5.02 0.003 1 - 971 121 TYR HB2 H 3.20 0.003 2 - 972 121 TYR HB3 H 3.20 0.003 2 - 973 121 TYR C C 175.16 0.003 1 - 974 121 TYR CA C 56.16 0.003 1 - 975 121 TYR CB C 42.07 0.003 1 - 976 122 PHE H H 10.33 0.003 1 - 977 122 PHE HA H 5.83 0.003 1 - 978 122 PHE HB2 H 2.40 0.003 2 - 979 122 PHE HB3 H 2.58 0.003 2 - 980 122 PHE C C 175.80 0.003 1 - 981 122 PHE CA C 56.01 0.003 1 - 982 122 PHE CB C 41.51 0.003 1 - 983 122 PHE N N 122.12 0.003 1 - 984 123 THR H H 9.09 0.003 1 - 985 123 THR HA H 5.21 0.003 1 - 986 123 THR HB H 3.98 0.003 1 - 987 123 THR C C 176.05 0.003 1 - 988 123 THR CA C 59.31 0.003 1 - 989 123 THR CB C 70.68 0.003 1 - 990 123 THR N N 116.22 0.003 1 - 991 124 SER H H 8.13 0.003 1 - 992 124 SER HA H 3.96 0.003 1 - 993 124 SER HB2 H 3.67 0.003 2 - 994 124 SER HB3 H 3.67 0.003 2 - 995 124 SER C C 175.33 0.003 1 - 996 124 SER CA C 57.83 0.003 1 - 997 124 SER CB C 63.51 0.003 1 - 998 124 SER N N 117.32 0.003 1 - 999 125 VAL H H 7.65 0.003 1 - 1000 125 VAL HA H 3.07 0.003 1 - 1001 125 VAL HB H 1.22 0.003 1 - 1002 125 VAL HG1 H 0.34 0.003 2 - 1003 125 VAL C C 177.68 0.003 1 - 1004 125 VAL CA C 65.02 0.003 1 - 1005 125 VAL CB C 30.38 0.003 1 - 1006 125 VAL N N 127.22 0.003 1 - 1007 126 ALA H H 6.19 0.003 1 - 1008 126 ALA HA H 3.61 0.003 1 - 1009 126 ALA HB H 0.59 0.003 1 - 1010 126 ALA C C 177.78 0.003 1 - 1011 126 ALA CA C 53.33 0.003 1 - 1012 126 ALA CB C 18.09 0.003 1 - 1013 126 ALA N N 117.72 0.003 1 - 1014 127 HIS H H 6.88 0.003 1 - 1015 127 HIS HA H 4.87 0.003 1 - 1016 127 HIS HB2 H 2.82 0.003 2 - 1017 127 HIS HB3 H 2.82 0.003 2 - 1018 127 HIS CA C 53.97 0.003 1 - 1019 127 HIS N N 112.72 0.003 1 - 1020 128 PRO HA H 4.84 0.003 1 - 1021 128 PRO HB2 H 1.91 0.003 2 - 1022 128 PRO HB3 H 2.18 0.003 2 - 1023 128 PRO C C 176.52 0.003 1 - 1024 128 PRO CA C 64.89 0.003 1 - 1025 128 PRO CB C 31.46 0.003 1 - 1026 128 PRO CG C 26.93 0.003 1 - 1027 129 ASN H H 8.33 0.003 1 - 1028 129 ASN HA H 4.46 0.003 1 - 1029 129 ASN HB2 H 2.80 0.003 2 - 1030 129 ASN HB3 H 2.64 0.003 2 - 1031 129 ASN C C 173.68 0.003 1 - 1032 129 ASN CA C 53.28 0.003 1 - 1033 129 ASN CB C 37.40 0.003 1 - 1034 129 ASN N N 113.72 0.003 1 - 1035 130 LEU H H 8.38 0.003 1 - 1036 130 LEU HA H 4.65 0.003 1 - 1037 130 LEU HB2 H 1.46 0.003 2 - 1038 130 LEU HB3 H 1.46 0.003 2 - 1039 130 LEU HD1 H 0.56 0.003 2 - 1040 130 LEU HG H 0.78 0.003 1 - 1042 130 LEU CA C 53.38 0.003 1 - 1043 130 LEU CB C 45.09 0.003 1 - 1044 130 LEU CG C 26.11 0.003 1 - 1045 130 LEU N N 118.72 0.003 1 - 1046 131 PHE H H 8.81 0.003 1 - 1047 131 PHE HA H 5.55 0.003 1 - 1048 131 PHE HB2 H 2.81 0.003 1 - 1049 131 PHE HB3 H 3.72 0.003 2 - 1054 132 ILE H H 8.62 0.003 1 - 1055 132 ILE HA H 3.97 0.003 1 - 1056 132 ILE HB H 1.50 0.003 1 - 1057 132 ILE HD1 H 0.31 0.003 1 - 1058 132 ILE HG12 H 1.23 0.003 1 - 1059 132 ILE HG13 H 1.23 0.003 2 - 1063 132 ILE CG2 C 16.60 0.003 1 - 1065 133 ALA H H 8.93 0.003 1 - 1066 133 ALA HA H 5.67 0.003 1 - 1067 133 ALA HB H 1.20 0.003 1 - 1072 134 THR H H 8.94 0.003 1 - 1073 134 THR HA H 4.83 0.003 1 - 1074 134 THR HB H 4.15 0.003 1 - 1075 134 THR C C 174.09 0.003 1 - 1076 134 THR CA C 59.25 0.003 1 - 1077 134 THR CB C 69.87 0.003 1 - 1079 135 LYS H H 8.15 0.003 1 - 1080 135 LYS HA H 4.37 0.003 1 - 1081 135 LYS HB2 H 1.58 0.003 2 - 1082 135 LYS HB3 H 1.58 0.003 2 - 1083 135 LYS HD2 H 1.82 0.003 2 - 1084 135 LYS HD3 H 1.82 0.003 2 - 1085 135 LYS HE2 H 2.65 0.003 2 - 1086 135 LYS HE3 H 2.65 0.003 2 - 1087 135 LYS HG2 H 1.20 0.003 2 - 1088 135 LYS HG3 H 1.20 0.003 2 - 1089 135 LYS C C 176.10 0.003 1 - 1090 135 LYS CA C 55.61 0.003 1 - 1091 135 LYS CB C 36.29 0.003 1 - 1092 135 LYS CD C 29.49 0.003 1 - 1093 135 LYS CG C 25.15 0.003 1 - 1094 135 LYS N N 118.12 0.003 1 - 1095 136 GLN H H 8.19 0.003 1 - 1096 136 GLN HA H 3.90 0.003 1 - 1097 136 GLN HB2 H 1.81 0.003 2 - 1098 136 GLN HB3 H 1.81 0.003 2 - 1099 136 GLN HG2 H 2.17 0.003 2 - 1100 136 GLN HG3 H 2.17 0.003 2 - 1101 136 GLN C C 176.42 0.003 1 - 1102 136 GLN CA C 57.27 0.003 1 - 1104 136 GLN CG C 33.33 0.003 1 - 1105 136 GLN N N 123.32 0.003 1 - 1106 137 ASP H H 9.04 0.003 1 - 1107 137 ASP HA H 4.24 0.003 1 - 1108 137 ASP HB2 H 2.60 0.003 2 - 1109 137 ASP HB3 H 2.73 0.003 2 - 1111 137 ASP CA C 55.24 0.003 1 - 1113 137 ASP N N 120.82 0.003 1 - 1114 138 TYR H H 7.70 0.003 1 - 1118 142 LEU HA H 5.56 0.003 1 - 1119 142 LEU HB2 H 1.64 0.003 2 - 1120 142 LEU HB3 H 1.64 0.003 2 - 1121 142 LEU HD1 H 0.75 0.003 1 - 1122 142 LEU HD2 H 0.75 0.003 1 - 1123 142 LEU HG H 1.25 0.003 1 - 1124 142 LEU C C 177.91 0.003 1 - 1125 142 LEU CA C 53.27 0.003 1 - 1126 142 LEU CB C 43.66 0.003 1 - 1127 142 LEU CD1 C 26.19 0.003 1 - 1128 142 LEU CD2 C 26.19 0.003 1 - 1129 142 LEU CG C 23.87 0.003 1 - 1130 143 ALA H H 9.52 0.003 1 - 1131 143 ALA HA H 4.91 0.003 1 - 1132 143 ALA HB H 1.41 0.003 1 - 1133 143 ALA C C 178.31 0.003 1 - 1134 143 ALA CA C 51.12 0.003 1 - 1135 143 ALA CB C 24.30 0.003 1 - 1136 143 ALA N N 122.52 0.003 1 - 1137 144 GLY H H 9.22 0.003 1 - 1138 144 GLY HA2 H 3.83 0.003 1 - 1139 144 GLY HA3 H 4.55 0.003 2 - 1140 144 GLY C C 175.03 0.003 1 - 1141 144 GLY CA C 45.59 0.003 1 - 1142 144 GLY N N 105.82 0.003 1 - 1143 145 GLY H H 7.08 0.003 1 - 1144 145 GLY HA2 H 3.55 0.003 1 - 1145 145 GLY HA3 H 4.31 0.003 2 - 1146 145 GLY CA C 44.96 0.003 1 - 1147 145 GLY N N 103.72 0.003 1 - 1148 147 PRO HA H 4.34 0.003 1 - 1149 147 PRO HB2 H 1.83 0.003 1 - 1150 147 PRO HB3 H 2.15 0.003 2 - 1151 147 PRO HD2 H 3.12 0.003 2 - 1152 147 PRO HD3 H 3.12 0.003 2 - 1153 147 PRO HG2 H 1.56 0.003 2 - 1154 147 PRO HG3 H 1.56 0.003 2 - 1155 147 PRO C C 177.79 0.003 1 - 1156 147 PRO CA C 63.59 0.003 1 - 1157 147 PRO CB C 33.71 0.003 1 - 1158 147 PRO CG C 24.57 0.003 1 - 1159 148 SER H H 7.92 0.003 1 - 1160 148 SER HA H 4.50 0.003 1 - 1161 148 SER HB2 H 3.44 0.003 2 - 1162 148 SER HB3 H 3.44 0.003 2 - 1163 148 SER C C 172.30 0.003 1 - 1164 148 SER CA C 60.65 0.003 1 - 1165 148 SER CB C 62.81 0.003 1 - 1166 148 SER N N 122.52 0.003 1 - 1167 149 ILE H H 9.03 0.003 1 - 1168 149 ILE HA H 3.97 0.003 1 - 1169 149 ILE HB H 2.38 0.003 1 - 1170 149 ILE HG12 H 1.16 0.003 2 - 1171 149 ILE HG13 H 1.16 0.003 2 - 1172 149 ILE HG2 H 0.72 0.003 1 - 1173 149 ILE C C 176.38 0.003 1 - 1174 149 ILE CA C 60.07 0.003 1 - 1175 149 ILE CB C 35.28 0.003 1 - 1176 149 ILE CG1 C 26.77 0.003 1 - 1177 149 ILE CG2 C 19.62 0.003 1 - 1178 149 ILE N N 124.32 0.003 1 - 1179 150 THR H H 7.69 0.003 1 - 1180 150 THR HA H 4.83 0.003 1 - 1181 150 THR HB H 4.30 0.003 1 - 1182 150 THR C C 172.13 0.003 1 - 1183 150 THR CA C 60.32 0.003 1 - 1184 150 THR CB C 69.96 0.003 1 - 1185 150 THR N N 111.22 0.003 1 - 1186 151 ASP H H 7.61 0.003 1 - 1187 151 ASP HA H 4.59 0.003 1 - 1188 151 ASP HB2 H 1.80 0.003 2 - 1189 151 ASP HB3 H 2.07 0.003 2 - 1190 151 ASP C C 175.27 0.003 1 - 1191 151 ASP CA C 51.62 0.003 1 - 1192 151 ASP CB C 42.83 0.003 1 - 1193 151 ASP N N 115.12 0.003 1 - 1194 152 PHE H H 8.77 0.003 1 - 1195 152 PHE HA H 5.05 0.003 1 - 1196 152 PHE HB2 H 2.45 0.003 2 - 1197 152 PHE HB3 H 2.90 0.003 2 - 1202 153 GLN H H 10.08 0.003 1 - 1203 153 GLN HA H 4.52 0.003 1 - 1204 153 GLN HB2 H 1.78 0.003 2 - 1205 153 GLN HB3 H 2.15 0.003 2 - 1206 153 GLN HG2 H 2.29 0.003 2 - 1210 153 GLN CG C 34.15 0.003 1 - 1212 154 ILE H H 8.20 0.003 1 - 1213 154 ILE HA H 4.55 0.003 1 - 1214 154 ILE HB H 1.52 0.003 1 - 1215 154 ILE HG12 H 0.33 0.003 1 - 1216 154 ILE HG13 H 0.33 0.003 2 - 1217 154 ILE HG2 H 0.23 0.003 1 - 1221 154 ILE CG2 C 16.82 0.003 1 - 1223 155 LEU H H 9.24 0.003 1 - 1224 155 LEU HA H 4.69 0.003 1 - 1225 155 LEU HB2 H 1.48 0.003 2 - 1226 155 LEU HB3 H 1.48 0.003 2 - 1227 155 LEU HG H 0.71 0.003 1 - 1231 155 LEU CD1 C 28.01 0.003 1 - 1232 155 LEU CD2 C 28.01 0.003 1 - 1233 155 LEU CG C 24.71 0.003 1 - 1235 156 GLU H H 8.60 0.003 1 - 1236 156 GLU HA H 4.45 0.003 1 - 1237 156 GLU HB2 H 1.83 0.003 2 - 1238 156 GLU HB3 H 2.05 0.003 2 - 1239 156 GLU HG2 H 2.17 0.003 2 - 1240 156 GLU HG3 H 2.17 0.003 2 - 1244 156 GLU CG C 36.79 0.003 1 - 1246 157 ASN H H 9.11 0.003 1 - 1247 157 ASN HA H 4.51 0.003 1 - 1248 157 ASN HB2 H 2.83 0.003 2 - 1249 157 ASN HB3 H 2.83 0.003 2 - 1254 158 GLN H H 8.54 0.003 1 - 1255 158 GLN HA H 4.14 0.003 1 - 1256 158 GLN HB2 H 1.88 0.003 2 - 1257 158 GLN HB3 H 2.06 0.003 2 - 1258 158 GLN HG2 H 2.23 0.003 2 - 1259 158 GLN HG3 H 2.23 0.003 2 - 1263 158 GLN CG C 33.58 0.003 1 - 1265 159 ALA H H 8.06 0.003 1 - 1266 159 ALA HA H 4.16 0.003 1 - 1267 159 ALA HB H 1.28 0.003 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr16380.str.corr b/train_model/shifts/bmr16380.str.corr deleted file mode 100644 index 29def23..0000000 --- a/train_model/shifts/bmr16380.str.corr +++ /dev/null @@ -1,2257 +0,0 @@ -data_16380 - -#Corrected using PDB structure: 1VKBA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 12 R HA 2.06 3.44 -# 60 G HA 3.34 4.05 -#105 D HA 3.41 4.64 -#121 A HA 5.06 3.54 -# -#After reference correction, the following residues still -#have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 62 C CA 61.80 55.73 -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 35 C CB 31.30 47.35 -# 62 C CB 26.90 43.69 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#0.03 0.07 0.34 N/A -0.23 0.10 -# -#bmr16380.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr16380.str file): -#HA CA CB CO N HN -#N/A +0.20 +0.20 N/A -0.23 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 +/-0.12 +/-0.14 N/A +/-0.33 +/-0.06 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.838 0.968 0.979 N/A 0.886 0.776 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.163 0.741 0.815 N/A 1.887 0.316 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -NMR solution structure of gi-13879369 -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Pedrini Bill . . - 2 Serrano Pedro . . - 3 Mohanty Biswaranjan . . - 4 Geralt Michael . . - 5 Herrmann Torsten . . - 6 Wuthrich Kurt . . - 7 Wilson Ian . . - - stop_ - - _BMRB_accession_number 16380 - _BMRB_flat_file_name bmr16380.str - _Entry_type new - _Submission_date 2009-06-30 - _Accession_date 2009-06-30 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details . - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 951 - '13C chemical shifts' 471 - '15N chemical shifts' 153 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2009-08-07 original author . - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title 'Not known' - _Citation_status 'in preparation' - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Pedrini Bill . . - 2 Serrano Pedro . . - 3 Mohanty Biswaranjan . . - 4 Jaudzems Kristaps . . - 5 Wuthrich Kurt . . - - stop_ - - _Journal_abbreviation 'Not known' - _Journal_volume . - _Journal_issue . - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first . - _Page_last . - _Year . - _Details . - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name PROTEIN - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - gi-13879369 $gi-13879369 - - stop_ - - _System_molecular_weight . - _System_physical_state native - _System_oligomer_state ? - _System_paramagnetic no - _System_thiol_state . - _Database_query_date . - _Details . - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_gi-13879369 - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common gi-13879369 - _Molecular_mass 17099.287 - _Mol_thiol_state 'all free' - _Details . - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 149 - _Mol_residue_sequence -; -MAHIFVYGTLKRGQPNHKVM -LDHSHGLAAFRGRGCTVESF -PLVIAGEHNIPWLLYLPGKG -HCVTGEIYEVDEQMLRFLDD -FEDCPSMYQRTALQVQVLEW -EGDGDPGDSVQCFVYTTATY -APEWLFLPYHESYDSEGPHG -LRYNPRENR -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 ALA 3 HIS 4 ILE 5 PHE - 6 VAL 7 TYR 8 GLY 9 THR 10 LEU - 11 LYS 12 ARG 13 GLY 14 GLN 15 PRO - 16 ASN 17 HIS 18 LYS 19 VAL 20 MET - 21 LEU 22 ASP 23 HIS 24 SER 25 HIS - 26 GLY 27 LEU 28 ALA 29 ALA 30 PHE - 31 ARG 32 GLY 33 ARG 34 GLY 35 CYS - 36 THR 37 VAL 38 GLU 39 SER 40 PHE - 41 PRO 42 LEU 43 VAL 44 ILE 45 ALA - 46 GLY 47 GLU 48 HIS 49 ASN 50 ILE - 51 PRO 52 TRP 53 LEU 54 LEU 55 TYR - 56 LEU 57 PRO 58 GLY 59 LYS 60 GLY - 61 HIS 62 CYS 63 VAL 64 THR 65 GLY - 66 GLU 67 ILE 68 TYR 69 GLU 70 VAL - 71 ASP 72 GLU 73 GLN 74 MET 75 LEU - 76 ARG 77 PHE 78 LEU 79 ASP 80 ASP - 81 PHE 82 GLU 83 ASP 84 CYS 85 PRO - 86 SER 87 MET 88 TYR 89 GLN 90 ARG - 91 THR 92 ALA 93 LEU 94 GLN 95 VAL - 96 GLN 97 VAL 98 LEU 99 GLU 100 TRP - 101 GLU 102 GLY 103 ASP 104 GLY 105 ASP - 106 PRO 107 GLY 108 ASP 109 SER 110 VAL - 111 GLN 112 CYS 113 PHE 114 VAL 115 TYR - 116 THR 117 THR 118 ALA 119 THR 120 TYR - 121 ALA 122 PRO 123 GLU 124 TRP 125 LEU - 126 PHE 127 LEU 128 PRO 129 TYR 130 HIS - 131 GLU 132 SER 133 TYR 134 ASP 135 SER - 136 GLU 137 GLY 138 PRO 139 HIS 140 GLY - 141 LEU 142 ARG 143 TYR 144 ASN 145 PRO - 146 ARG 147 GLU 148 ASN 149 ARG - - stop_ - - _Sequence_homology_query_date . - _Sequence_homology_query_revised_last_date . - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - SwissProt Q923B0 . . . . . . - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - _Gene_mnemonic - - $gi-13879369 Mouse 10090 Eukaryota Metazoa Mus musculus gi-13879369 - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $gi-13879369 'recombinant technology' . Escherichia coli 'Rosetta (DE3)' 'pET 25b' - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $gi-13879369 1.1 mM '[U-100% 13C; U-100% 15N]' - 'sodium phosphate' 25 mM 'natural abundance' - 'sodium chloride' 50 mM 'natural abundance' - DTT 4.5 mM '[U-100% 2H]' - DTT 0.5 mM 'natural abundance' - H2O 90 % 'natural abundance' - D2O 10 % 'natural abundance' - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_CARA - _Saveframe_category software - - _Name CARA - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Keller and Wuthrich' . . - - stop_ - - loop_ - _Task - - 'chemical shift assignment' - - stop_ - - _Details . - -save_ - - -save_ATNOS - _Saveframe_category software - - _Name ATNOS - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Herrmann, Guntert and Wuthrich' . . - - stop_ - - loop_ - _Task - - 'peak picking' - - stop_ - - _Details . - -save_ - - -save_CANDID - _Saveframe_category software - - _Name CANDID - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Herrmann, Guntert and Wuthrich' . . - - stop_ - - loop_ - _Task - - 'collection of distance restraints' - - stop_ - - _Details . - -save_ - - -save_CYANA - _Saveframe_category software - - _Name CYANA - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Guntert, Mumenthaler and Wuthrich' . . - - stop_ - - loop_ - _Task - - 'structure calculation' - - stop_ - - _Details . - -save_ - - -save_OPAL - _Saveframe_category software - - _Name OPAL - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Luginbuhl, Guntert, Billeter and Wuthrich' . . - - stop_ - - loop_ - _Task - - refinement - - stop_ - - _Details . - -save_ - - -save_GAPRO - _Saveframe_category software - - _Name GAPRO - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Hiller, Fiorito, Wider Wuthrich' . . - - stop_ - - loop_ - _Task - - 'Geometric analysis of 2D APSY projections' - - stop_ - - _Details . - -save_ - - -save_MATCH - _Saveframe_category software - - _Name MATCH - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Volk, Herrmann, Wuthrich' . . - - stop_ - - loop_ - _Task - - 'Backbione assignment from APSY peaks' - - stop_ - - _Details . - -save_ - - -save_ASCAN - _Saveframe_category software - - _Name ASCAN - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Fiorito, Herrmann, Wuthrich' . . - - stop_ - - loop_ - _Task - - 'Sidechain assignment with NOESY spectra' - - stop_ - - _Details . - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 800 - _Details . - -save_ - - -save_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 600 - _Details . - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_5D_APSY_CBCACONH_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '5D APSY CBCACONH' - _Sample_label $sample_1 - -save_ - - -save_5D_APSY_HACACONH_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '5D APSY HACACONH' - _Sample_label $sample_1 - -save_ - - -save_4D_APSY_HACANH_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '4D APSY HACANH' - _Sample_label $sample_1 - -save_ - - -save_3D_APSY_(HA)CANH_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D APSY (HA)CANH' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCA_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCA' - _Sample_label $sample_1 - -save_ - - -save_3D_aliphatic_1H-13C_NOESY_6 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D aliphatic 1H-13C NOESY' - _Sample_label $sample_1 - -save_ - - -save_3D_aromatic_1H-13C_NOESY_7 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D aromatic 1H-13C NOESY' - _Sample_label $sample_1 - -save_ - - -save_3D_1H-15N_NOESY_8 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 1H-15N NOESY' - _Sample_label $sample_1 - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 298 0.2 K - pH 6.0 0.05 pH - pressure 1 . atm - 'ionic strength' 80.25 . mM - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 - DSS C 13 'methyl protons' ppm 0 internal indirect . . . 0.25144953 - DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# The values other than 1 are used for those atoms with different # -# chemical shifts that cannot be assigned to stereospecific atoms # -# or to specific residues or chains. # -# # -# Index Value Definition # -# # -# 1 Unique (including isolated methyl protons, # -# geminal atoms, and geminal methyl # -# groups with identical chemical shifts) # -# (e.g. ILE HD11, HD12, HD13 protons) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups (e.g. ASP HB2 and HB3 # -# protons, LEU CD1 and CD2 carbons, or # -# LEU HD11, HD12, HD13 and HD21, HD22, # -# HD23 methyl protons) # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. TYR HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. LYS HG and # -# HD protons or TRP HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # -# 6 Intermolecular ambiguities (e.g. ASP 31 CA # -# in monomer 1 and ASP 31 CA in monomer 2 # -# of an asymmetrical homodimer, duplex # -# DNA assignments, or other assignments # -# that may apply to atoms in one or more # -# molecule in the molecular assembly) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Software_label - - $CARA - $GAPRO - $MATCH - $ASCAN - - stop_ - - loop_ - _Experiment_label - - '5D APSY CBCACONH' - '5D APSY HACACONH' - '4D APSY HACANH' - '3D APSY (HA)CANH' - '3D HNCA' - '3D aliphatic 1H-13C NOESY' - '3D aromatic 1H-13C NOESY' - '3D 1H-15N NOESY' - - stop_ - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name gi-13879369 - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 2 ALA HA H 4.18 0.008 1 - 2 2 ALA HB H 1.58 0.008 1 - 3 2 ALA CA C 51.71 0.2 1 - 4 2 ALA CB C 20.29 0.2 1 - 5 3 HIS H H 9.17 0.008 1 - 6 3 HIS HA H 5.84 0.008 1 - 7 3 HIS HB2 H 3.16 0.008 2 - 8 3 HIS HB3 H 3.12 0.008 2 - 9 3 HIS HD2 H 6.61 0.008 1 - 10 3 HIS CA C 57.16 0.2 1 - 11 3 HIS CB C 33.02 0.2 1 - 12 3 HIS CD2 C 119.11 0.2 1 - 13 3 HIS N N 118.57 0.15 1 - 14 4 ILE H H 9.49 0.008 1 - 15 4 ILE HA H 5.51 0.008 1 - 16 4 ILE HB H 1.74 0.008 1 - 17 4 ILE HD1 H 0.65 0.008 1 - 18 4 ILE HG12 H 1.50 0.008 2 - 19 4 ILE HG13 H 1.12 0.008 2 - 20 4 ILE HG2 H 0.91 0.008 1 - 21 4 ILE CA C 58.50 0.2 1 - 22 4 ILE CB C 42.13 0.2 1 - 23 4 ILE CD1 C 14.87 0.2 1 - 24 4 ILE CG1 C 27.57 0.2 1 - 25 4 ILE CG2 C 18.02 0.2 1 - 26 4 ILE N N 117.97 0.15 1 - 27 5 PHE H H 8.81 0.008 1 - 28 5 PHE HA H 5.79 0.008 1 - 29 5 PHE HB2 H 2.88 0.008 2 - 30 5 PHE HB3 H 3.06 0.008 2 - 31 5 PHE HD1 H 6.95 0.008 3 - 32 5 PHE HD2 H 6.95 0.008 3 - 33 5 PHE HE1 H 7.40 0.008 3 - 34 5 PHE HE2 H 7.40 0.008 3 - 35 5 PHE HZ H 6.77 0.008 1 - 36 5 PHE CA C 55.36 0.2 1 - 37 5 PHE CB C 40.94 0.2 1 - 38 5 PHE CD1 C 132.38 0.2 3 - 39 5 PHE CE1 C 129.82 0.2 3 - 40 5 PHE CZ C 129.88 0.2 1 - 41 5 PHE N N 125.88 0.15 1 - 42 6 VAL H H 9.08 0.008 1 - 43 6 VAL HA H 4.36 0.008 1 - 44 6 VAL HB H 2.17 0.008 1 - 45 6 VAL HG1 H 0.81 0.008 2 - 46 6 VAL HG2 H 0.69 0.008 2 - 48 6 VAL CB C 33.68 0.2 1 - 49 6 VAL CG1 C 20.19 0.2 2 - 50 6 VAL CG2 C 22.50 0.2 2 - 51 6 VAL N N 118.43 0.15 1 - 52 7 TYR H H 6.88 0.008 1 - 53 7 TYR HA H 4.17 0.008 1 - 54 7 TYR HB2 H 2.41 0.008 2 - 55 7 TYR HB3 H 2.36 0.008 2 - 58 8 GLY HA2 H 4.20 0.008 2 - 59 8 GLY HA3 H 2.93 0.008 2 - 60 8 GLY CA C 46.37 0.2 1 - 61 9 THR H H 7.62 0.008 1 - 62 9 THR HA H 3.83 0.008 1 - 63 9 THR HB H 3.70 0.008 1 - 64 9 THR HG2 H 0.50 0.008 1 - 65 9 THR CA C 64.77 0.2 1 - 66 9 THR CB C 68.70 0.2 1 - 67 9 THR CG2 C 20.89 0.2 1 - 68 9 THR N N 115.70 0.15 1 - 69 10 LEU H H 7.56 0.008 1 - 70 10 LEU HA H 3.67 0.008 1 - 71 10 LEU HB2 H 1.56 0.008 2 - 72 10 LEU HB3 H 1.28 0.008 2 - 73 10 LEU HD1 H 0.55 0.008 2 - 74 10 LEU HD2 H 0.25 0.008 2 - 75 10 LEU HG H 1.22 0.008 1 - 76 10 LEU CA C 56.15 0.2 1 - 77 10 LEU CB C 41.81 0.2 1 - 78 10 LEU CD1 C 25.15 0.2 2 - 79 10 LEU CD2 C 22.96 0.2 2 - 80 10 LEU CG C 27.51 0.2 1 - 81 10 LEU N N 119.92 0.15 1 - 82 11 LYS H H 6.74 0.008 1 - 83 11 LYS HA H 4.01 0.008 1 - 84 11 LYS HB2 H 1.51 0.008 2 - 85 11 LYS HB3 H 1.62 0.008 2 - 86 11 LYS HG3 H 1.25 0.008 2 - 87 11 LYS CA C 57.59 0.2 1 - 88 11 LYS CB C 34.53 0.2 1 - 89 11 LYS CG C 26.26 0.2 1 - 90 11 LYS N N 116.06 0.15 1 - 91 12 ARG H H 9.43 0.008 1 - 92 12 ARG HA H 2.03 0.008 1 - 93 12 ARG HB2 H 1.29 0.008 2 - 94 12 ARG HB3 H 1.64 0.008 2 - 95 12 ARG HD2 H 2.40 0.008 2 - 96 12 ARG HD3 H 2.52 0.008 2 - 97 12 ARG HG2 H 1.60 0.008 2 - 98 12 ARG HG3 H 1.09 0.008 2 - 99 12 ARG CA C 58.62 0.2 1 - 101 12 ARG CD C 43.49 0.2 1 - 102 12 ARG CG C 27.13 0.2 1 - 103 12 ARG N N 120.63 0.15 1 - 104 13 GLY H H 8.05 0.008 1 - 105 13 GLY HA2 H 3.99 0.008 2 - 106 13 GLY HA3 H 3.54 0.008 2 - 107 13 GLY CA C 45.69 0.2 1 - 108 13 GLY N N 110.89 0.15 1 - 109 14 GLN H H 7.90 0.008 1 - 110 14 GLN HA H 4.68 0.008 1 - 111 14 GLN HB2 H 2.15 0.008 2 - 112 14 GLN HB3 H 2.31 0.008 2 - 113 14 GLN HE21 H 7.24 0.008 2 - 114 14 GLN HE22 H 7.77 0.008 2 - 115 14 GLN HG2 H 1.99 0.008 2 - 116 14 GLN HG3 H 2.31 0.008 2 - 117 14 GLN CA C 53.64 0.2 1 - 118 14 GLN CB C 27.32 0.2 1 - 119 14 GLN CG C 34.25 0.2 1 - 121 14 GLN NE2 N 115.46 0.15 1 - 122 15 PRO HA H 4.34 0.008 1 - 123 15 PRO HB2 H 1.58 0.008 2 - 124 15 PRO HB3 H 2.70 0.008 2 - 125 15 PRO HD2 H 3.43 0.008 2 - 126 15 PRO HD3 H 4.21 0.008 2 - 127 15 PRO HG2 H 2.25 0.008 2 - 128 15 PRO HG3 H 2.11 0.008 2 - 129 15 PRO CA C 67.07 0.2 1 - 130 15 PRO CB C 34.26 0.2 1 - 131 15 PRO CD C 52.16 0.2 1 - 132 15 PRO CG C 28.18 0.2 1 - 133 16 ASN H H 8.29 0.008 1 - 134 16 ASN HA H 5.36 0.008 1 - 135 16 ASN HB2 H 2.04 0.008 2 - 136 16 ASN HB3 H 2.87 0.008 2 - 137 16 ASN HD21 H 6.72 0.008 2 - 138 16 ASN HD22 H 7.82 0.008 2 - 139 16 ASN CA C 52.43 0.2 1 - 140 16 ASN CB C 39.23 0.2 1 - 141 16 ASN N N 110.41 0.15 1 - 142 16 ASN ND2 N 110.71 0.15 1 - 143 17 HIS H H 7.82 0.008 1 - 144 17 HIS HA H 3.81 0.008 1 - 145 17 HIS HB2 H 3.50 0.008 2 - 146 17 HIS HB3 H 3.01 0.008 2 - 147 17 HIS HD2 H 7.03 0.008 1 - 148 17 HIS CA C 60.34 0.2 1 - 149 17 HIS CB C 27.88 0.2 1 - 150 17 HIS CD2 C 124.50 0.2 1 - 151 17 HIS N N 120.83 0.15 1 - 152 18 LYS H H 8.33 0.008 1 - 153 18 LYS HA H 3.69 0.008 1 - 154 18 LYS HB2 H 1.78 0.008 2 - 155 18 LYS HD2 H 1.62 0.008 2 - 156 18 LYS HE2 H 2.96 0.008 2 - 157 18 LYS HG2 H 1.30 0.008 2 - 158 18 LYS HG3 H 1.27 0.008 2 - 159 18 LYS CA C 59.09 0.2 1 - 160 18 LYS CB C 31.27 0.2 1 - 161 18 LYS CD C 29.69 0.2 1 - 162 18 LYS CE C 42.28 0.2 1 - 163 18 LYS CG C 24.51 0.2 1 - 164 18 LYS N N 112.58 0.15 1 - 165 19 VAL H H 7.37 0.008 1 - 166 19 VAL HA H 3.82 0.008 1 - 167 19 VAL HB H 1.79 0.008 1 - 168 19 VAL HG1 H 0.53 0.008 2 - 169 19 VAL HG2 H 0.43 0.008 2 - 170 19 VAL CA C 65.16 0.2 1 - 171 19 VAL CB C 31.16 0.2 1 - 172 19 VAL CG1 C 21.10 0.2 2 - 173 19 VAL CG2 C 20.39 0.2 2 - 174 19 VAL N N 117.46 0.15 1 - 175 20 MET H H 7.33 0.008 1 - 176 20 MET HA H 3.95 0.008 1 - 177 20 MET HB2 H 1.40 0.008 2 - 178 20 MET HB3 H 1.50 0.008 2 - 179 20 MET HE H 0.94 0.008 1 - 180 20 MET HG2 H 2.04 0.008 2 - 181 20 MET HG3 H 1.98 0.008 2 - 182 20 MET CA C 55.76 0.2 1 - 183 20 MET CB C 31.66 0.2 1 - 184 20 MET CE C 15.68 0.2 1 - 185 20 MET CG C 32.63 0.2 1 - 186 20 MET N N 114.64 0.15 1 - 187 21 LEU H H 6.72 0.008 1 - 188 21 LEU HA H 4.09 0.008 1 - 189 21 LEU HB2 H 1.51 0.008 2 - 190 21 LEU HB3 H 1.43 0.008 2 - 191 21 LEU HD1 H 0.80 0.008 2 - 192 21 LEU HD2 H 0.73 0.008 2 - 193 21 LEU HG H 1.17 0.008 1 - 194 21 LEU CA C 54.34 0.2 1 - 195 21 LEU CB C 42.51 0.2 1 - 196 21 LEU CD1 C 25.59 0.2 2 - 197 21 LEU CD2 C 22.30 0.2 2 - 198 21 LEU CG C 26.56 0.2 1 - 199 21 LEU N N 115.79 0.15 1 - 200 22 ASP H H 6.40 0.008 1 - 201 22 ASP HA H 4.29 0.008 1 - 202 22 ASP HB2 H 2.20 0.008 2 - 203 22 ASP CA C 52.98 0.2 1 - 204 22 ASP CB C 40.38 0.2 1 - 205 22 ASP N N 117.74 0.15 1 - 206 23 HIS H H 8.60 0.008 1 - 207 23 HIS HA H 4.85 0.008 1 - 208 23 HIS HB2 H 3.21 0.008 2 - 209 23 HIS HB3 H 3.11 0.008 2 - 210 23 HIS HD2 H 7.30 0.008 1 - 211 23 HIS CA C 56.00 0.2 1 - 212 23 HIS CB C 28.06 0.2 1 - 213 23 HIS CD2 C 119.84 0.2 1 - 214 23 HIS N N 123.16 0.15 1 - 215 24 SER H H 8.53 0.008 1 - 216 24 SER HA H 4.11 0.008 1 - 217 24 SER HB2 H 3.64 0.008 2 - 218 24 SER CA C 61.07 0.2 1 - 219 24 SER CB C 62.71 0.2 1 - 220 24 SER N N 116.80 0.15 1 - 221 25 HIS H H 7.45 0.008 1 - 222 25 HIS HA H 4.49 0.008 1 - 223 25 HIS HB2 H 2.65 0.008 2 - 224 25 HIS HB3 H 2.43 0.008 2 - 225 25 HIS HD2 H 6.80 0.008 1 - 226 25 HIS CA C 54.10 0.2 1 - 228 25 HIS CD2 C 119.83 0.2 1 - 229 25 HIS N N 117.33 0.15 1 - 230 26 GLY H H 6.93 0.008 1 - 231 26 GLY HA2 H 3.59 0.008 2 - 232 26 GLY HA3 H 4.36 0.008 2 - 233 26 GLY CA C 43.93 0.2 1 - 234 26 GLY N N 102.89 0.15 1 - 235 27 LEU H H 8.58 0.008 1 - 236 27 LEU HA H 4.33 0.008 1 - 237 27 LEU HB2 H 1.36 0.008 2 - 238 27 LEU HD1 H 0.75 0.008 2 - 239 27 LEU HD2 H 0.61 0.008 2 - 240 27 LEU HG H 1.41 0.008 1 - 241 27 LEU CA C 54.72 0.2 1 - 242 27 LEU CB C 44.45 0.2 1 - 243 27 LEU CD1 C 24.60 0.2 2 - 244 27 LEU CD2 C 24.24 0.2 2 - 245 27 LEU CG C 27.12 0.2 1 - 246 27 LEU N N 121.71 0.15 1 - 247 28 ALA H H 7.78 0.008 1 - 248 28 ALA HA H 5.23 0.008 1 - 249 28 ALA HB H 1.29 0.008 1 - 250 28 ALA CA C 51.19 0.2 1 - 251 28 ALA CB C 22.78 0.2 1 - 252 28 ALA N N 122.79 0.15 1 - 253 29 ALA H H 9.23 0.008 1 - 254 29 ALA HA H 4.86 0.008 1 - 255 29 ALA HB H 1.31 0.008 1 - 256 29 ALA CA C 50.86 0.2 1 - 257 29 ALA CB C 21.34 0.2 1 - 258 29 ALA N N 125.53 0.15 1 - 259 30 PHE H H 9.08 0.008 1 - 260 30 PHE HA H 3.40 0.008 1 - 261 30 PHE HB2 H 2.99 0.008 2 - 262 30 PHE HB3 H 2.68 0.008 2 - 263 30 PHE HD1 H 6.60 0.008 3 - 264 30 PHE HD2 H 6.60 0.008 3 - 265 30 PHE HE1 H 6.88 0.008 3 - 266 30 PHE HE2 H 6.88 0.008 3 - 267 30 PHE CA C 60.10 0.2 1 - 268 30 PHE CB C 39.01 0.2 1 - 269 30 PHE CD1 C 131.19 0.2 3 - 270 30 PHE CE1 C 131.17 0.2 3 - 271 30 PHE N N 126.36 0.15 1 - 272 31 ARG H H 8.10 0.008 1 - 273 31 ARG HA H 3.94 0.008 1 - 274 31 ARG HB2 H -0.06 0.008 2 - 275 31 ARG HB3 H 0.44 0.008 2 - 276 31 ARG HD2 H 2.65 0.008 2 - 277 31 ARG HD3 H 3.00 0.008 2 - 278 31 ARG HE H 7.12 0.008 1 - 279 31 ARG HG2 H 1.32 0.008 2 - 280 31 ARG CA C 53.32 0.2 1 - 282 31 ARG CD C 42.49 0.2 1 - 283 31 ARG CG C 27.28 0.2 1 - 284 31 ARG N N 124.78 0.15 1 - 285 31 ARG NE N 85.24 0.15 1 - 286 32 GLY H H 5.46 0.008 1 - 287 32 GLY HA2 H 3.26 0.008 2 - 288 32 GLY HA3 H 4.67 0.008 2 - 289 32 GLY CA C 45.35 0.2 1 - 290 32 GLY N N 101.17 0.15 1 - 291 33 ARG H H 8.35 0.008 1 - 292 33 ARG HA H 5.16 0.008 1 - 293 33 ARG HB2 H 1.75 0.008 2 - 294 33 ARG HB3 H 2.06 0.008 2 - 295 33 ARG HD2 H 3.33 0.008 2 - 296 33 ARG HE H 7.44 0.008 1 - 297 33 ARG HG2 H 1.91 0.008 2 - 298 33 ARG CA C 55.13 0.2 1 - 300 33 ARG CD C 43.59 0.2 1 - 301 33 ARG CG C 29.07 0.2 1 - 302 33 ARG N N 116.59 0.15 1 - 303 33 ARG NE N 84.27 0.15 1 - 304 34 GLY H H 8.55 0.008 1 - 305 34 GLY HA2 H 5.15 0.008 2 - 306 34 GLY HA3 H 3.75 0.008 2 - 307 34 GLY CA C 45.82 0.2 1 - 308 34 GLY N N 107.17 0.15 1 - 309 35 CYS H H 8.80 0.008 1 - 310 35 CYS HA H 5.89 0.008 1 - 311 35 CYS HB2 H 2.72 0.008 2 - 312 35 CYS HB3 H 1.83 0.008 2 - 313 35 CYS CA C 55.62 0.2 1 - 314 35 CYS CB C 31.16 0.2 1 - 315 35 CYS N N 117.55 0.15 1 - 316 36 THR H H 9.03 0.008 1 - 317 36 THR HA H 3.83 0.008 1 - 318 36 THR HB H 4.89 0.008 1 - 319 36 THR HG2 H 1.04 0.008 1 - 320 36 THR CA C 64.36 0.2 1 - 321 36 THR CB C 68.40 0.2 1 - 322 36 THR CG2 C 23.37 0.2 1 - 323 36 THR N N 117.74 0.15 1 - 324 37 VAL H H 7.54 0.008 1 - 325 37 VAL HA H 3.71 0.008 1 - 326 37 VAL HB H 1.82 0.008 1 - 327 37 VAL HG1 H 0.80 0.008 2 - 328 37 VAL HG2 H 0.80 0.008 2 - 329 37 VAL CA C 65.94 0.2 1 - 330 37 VAL CB C 32.61 0.2 1 - 331 37 VAL CG1 C 23.29 0.2 2 - 332 37 VAL CG2 C 21.16 0.2 2 - 333 37 VAL N N 121.48 0.15 1 - 334 38 GLU H H 8.54 0.008 1 - 335 38 GLU HA H 4.26 0.008 1 - 336 38 GLU HB2 H 1.65 0.008 2 - 337 38 GLU HB3 H 1.81 0.008 2 - 338 38 GLU HG2 H 2.07 0.008 2 - 339 38 GLU HG3 H 1.98 0.008 2 - 340 38 GLU CA C 54.46 0.2 1 - 341 38 GLU CB C 30.97 0.2 1 - 342 38 GLU CG C 36.71 0.2 1 - 343 38 GLU N N 118.99 0.15 1 - 344 39 SER H H 8.69 0.008 1 - 345 39 SER HA H 4.04 0.008 1 - 346 39 SER HB2 H 3.09 0.008 2 - 347 39 SER HB3 H 2.85 0.008 2 - 348 39 SER CA C 57.57 0.2 1 - 349 39 SER CB C 63.96 0.2 1 - 350 39 SER N N 118.71 0.15 1 - 351 40 PHE H H 8.30 0.008 1 - 352 40 PHE HA H 4.99 0.008 1 - 353 40 PHE HB2 H 3.11 0.008 2 - 354 40 PHE HB3 H 2.32 0.008 2 - 355 40 PHE HD1 H 7.17 0.008 3 - 356 40 PHE HD2 H 7.17 0.008 3 - 357 40 PHE HE1 H 6.96 0.008 3 - 358 40 PHE HE2 H 6.96 0.008 3 - 359 40 PHE HZ H 7.18 0.008 1 - 360 40 PHE CA C 57.52 0.2 1 - 361 40 PHE CB C 44.50 0.2 1 - 362 40 PHE CD1 C 131.82 0.2 3 - 363 40 PHE CE1 C 130.79 0.2 3 - 364 40 PHE CZ C 129.33 0.2 1 - 366 41 PRO HA H 3.83 0.008 1 - 367 41 PRO HB2 H 0.67 0.008 2 - 368 41 PRO HB3 H 1.28 0.008 2 - 369 41 PRO HD2 H 4.03 0.008 2 - 370 41 PRO HD3 H 3.79 0.008 2 - 371 41 PRO HG2 H 1.54 0.008 2 - 372 41 PRO HG3 H 0.89 0.008 2 - 373 41 PRO CA C 62.47 0.2 1 - 374 41 PRO CB C 30.99 0.2 1 - 375 41 PRO CD C 50.84 0.2 1 - 376 41 PRO CG C 28.63 0.2 1 - 377 42 LEU H H 7.96 0.008 1 - 378 42 LEU HA H 5.35 0.008 1 - 379 42 LEU HB2 H 1.19 0.008 2 - 380 42 LEU HB3 H 2.54 0.008 2 - 381 42 LEU HD1 H 0.78 0.008 2 - 382 42 LEU HD2 H 0.71 0.008 2 - 383 42 LEU CA C 54.03 0.2 1 - 384 42 LEU CB C 42.58 0.2 1 - 385 42 LEU CD1 C 25.77 0.2 2 - 386 42 LEU CD2 C 25.66 0.2 2 - 387 42 LEU N N 129.72 0.15 1 - 388 43 VAL H H 8.61 0.008 1 - 389 43 VAL HA H 5.30 0.008 1 - 390 43 VAL HB H 2.14 0.008 1 - 391 43 VAL HG1 H 0.81 0.008 2 - 392 43 VAL HG2 H 1.11 0.008 2 - 393 43 VAL CA C 58.24 0.2 1 - 394 43 VAL CB C 35.42 0.2 1 - 395 43 VAL CG1 C 19.22 0.2 2 - 396 43 VAL CG2 C 21.69 0.2 2 - 397 43 VAL N N 116.96 0.15 1 - 398 44 ILE H H 9.06 0.008 1 - 399 44 ILE HA H 4.43 0.008 1 - 400 44 ILE HB H 1.38 0.008 1 - 401 44 ILE HD1 H 0.05 0.008 1 - 402 44 ILE HG12 H 1.17 0.008 2 - 403 44 ILE HG13 H 0.38 0.008 2 - 404 44 ILE HG2 H 0.49 0.008 1 - 405 44 ILE CA C 61.36 0.2 1 - 406 44 ILE CB C 38.75 0.2 1 - 407 44 ILE CD1 C 12.42 0.2 1 - 408 44 ILE CG1 C 27.59 0.2 1 - 409 44 ILE CG2 C 17.95 0.2 1 - 410 44 ILE N N 122.73 0.15 1 - 411 45 ALA H H 8.70 0.008 1 - 412 45 ALA HA H 4.63 0.008 1 - 413 45 ALA HB H -0.32 0.008 1 - 414 45 ALA CA C 51.63 0.2 1 - 416 45 ALA N N 126.12 0.15 1 - 417 46 GLY H H 8.49 0.008 1 - 418 46 GLY HA2 H 4.59 0.008 2 - 419 46 GLY HA3 H 4.08 0.008 2 - 420 46 GLY CA C 44.70 0.2 1 - 421 46 GLY N N 108.03 0.15 1 - 422 47 GLU H H 8.94 0.008 1 - 423 47 GLU HA H 4.00 0.008 1 - 424 47 GLU HB2 H 1.81 0.008 2 - 425 47 GLU HB3 H 1.74 0.008 2 - 426 47 GLU CA C 59.02 0.2 1 - 427 47 GLU CB C 29.70 0.2 1 - 428 47 GLU N N 117.78 0.15 1 - 429 48 HIS H H 8.74 0.008 1 - 430 48 HIS HA H 4.70 0.008 1 - 431 48 HIS HB2 H 3.01 0.008 2 - 432 48 HIS HB3 H 3.37 0.008 2 - 433 48 HIS HD2 H 7.21 0.008 1 - 434 48 HIS CA C 55.33 0.2 1 - 435 48 HIS CB C 29.31 0.2 1 - 436 48 HIS CD2 C 120.41 0.2 1 - 437 48 HIS N N 115.08 0.15 1 - 438 49 ASN H H 7.81 0.008 1 - 439 49 ASN HA H 3.88 0.008 1 - 440 49 ASN HB2 H 2.19 0.008 2 - 441 49 ASN HB3 H 3.19 0.008 2 - 442 49 ASN HD21 H 7.83 0.008 2 - 443 49 ASN HD22 H 6.87 0.008 2 - 444 49 ASN CA C 54.08 0.2 1 - 445 49 ASN CB C 36.23 0.2 1 - 446 49 ASN N N 114.69 0.15 1 - 447 49 ASN ND2 N 113.08 0.15 1 - 448 50 ILE H H 7.05 0.008 1 - 449 50 ILE HA H 4.02 0.008 1 - 450 50 ILE HB H 1.47 0.008 1 - 451 50 ILE HD1 H 0.88 0.008 1 - 452 50 ILE HG12 H 1.58 0.008 2 - 453 50 ILE HG13 H 1.01 0.008 2 - 454 50 ILE HG2 H -0.22 0.008 1 - 455 50 ILE CA C 59.63 0.2 1 - 456 50 ILE CB C 41.53 0.2 1 - 457 50 ILE CD1 C 13.93 0.2 1 - 458 50 ILE CG1 C 30.56 0.2 1 - 459 50 ILE CG2 C 16.48 0.2 1 - 461 51 PRO HA H 5.19 0.008 1 - 462 51 PRO HB2 H 1.26 0.008 2 - 463 51 PRO CA C 60.76 0.2 1 - 464 51 PRO CB C 32.04 0.2 1 - 465 52 TRP H H 9.56 0.008 1 - 466 52 TRP HA H 4.80 0.008 1 - 467 52 TRP HB3 H 2.99 0.008 2 - 468 52 TRP HD1 H 6.73 0.008 1 - 469 52 TRP HE1 H 8.62 0.008 1 - 470 52 TRP HE3 H 6.97 0.008 1 - 471 52 TRP HH2 H 7.02 0.008 1 - 472 52 TRP HZ2 H 7.37 0.008 1 - 473 52 TRP HZ3 H 6.22 0.008 1 - 474 52 TRP CA C 56.75 0.2 1 - 475 52 TRP CB C 32.50 0.2 1 - 476 52 TRP CD1 C 130.61 0.2 1 - 477 52 TRP CE3 C 120.79 0.2 1 - 478 52 TRP CH2 C 123.32 0.2 1 - 479 52 TRP CZ2 C 113.88 0.2 1 - 480 52 TRP CZ3 C 120.98 0.2 1 - 481 52 TRP N N 122.84 0.15 1 - 482 52 TRP NE1 N 129.38 0.15 1 - 483 53 LEU H H 7.23 0.008 1 - 484 53 LEU HA H 4.86 0.008 1 - 485 53 LEU HB2 H 1.73 0.008 2 - 486 53 LEU HB3 H 0.16 0.008 2 - 487 53 LEU HD1 H 0.18 0.008 2 - 488 53 LEU HD2 H 0.49 0.008 2 - 489 53 LEU HG H 0.97 0.008 1 - 490 53 LEU CA C 53.99 0.2 1 - 491 53 LEU CB C 42.45 0.2 1 - 492 53 LEU CD1 C 25.64 0.2 2 - 493 53 LEU CD2 C 27.32 0.2 2 - 494 53 LEU CG C 27.26 0.2 1 - 495 53 LEU N N 124.47 0.15 1 - 496 54 LEU H H 9.02 0.008 1 - 497 54 LEU HA H 4.62 0.008 1 - 498 54 LEU HB2 H 1.48 0.008 2 - 499 54 LEU HB3 H 0.78 0.008 2 - 500 54 LEU HD1 H 0.25 0.008 2 - 501 54 LEU HD2 H 0.50 0.008 2 - 502 54 LEU HG H 1.62 0.008 1 - 503 54 LEU CA C 54.23 0.2 1 - 504 54 LEU CB C 40.56 0.2 1 - 505 54 LEU CD1 C 24.90 0.2 2 - 506 54 LEU CD2 C 23.04 0.2 2 - 507 54 LEU CG C 26.74 0.2 1 - 508 54 LEU N N 126.66 0.15 1 - 509 55 TYR H H 8.88 0.008 1 - 510 55 TYR HA H 4.56 0.008 1 - 511 55 TYR HB2 H 2.76 0.008 2 - 512 55 TYR HB3 H 3.30 0.008 2 - 513 55 TYR HD1 H 7.13 0.008 3 - 514 55 TYR HD2 H 7.13 0.008 3 - 515 55 TYR HE1 H 6.86 0.008 3 - 516 55 TYR HE2 H 6.86 0.008 3 - 517 55 TYR CA C 58.62 0.2 1 - 518 55 TYR CB C 36.38 0.2 1 - 519 55 TYR CD1 C 133.36 0.2 3 - 520 55 TYR CE1 C 118.18 0.2 3 - 521 55 TYR N N 123.20 0.15 1 - 522 56 LEU H H 8.19 0.008 1 - 523 56 LEU HA H 4.53 0.008 1 - 524 56 LEU HB2 H 1.37 0.008 2 - 525 56 LEU HB3 H 0.97 0.008 2 - 526 56 LEU HD1 H 0.71 0.008 2 - 527 56 LEU HD2 H 0.80 0.008 2 - 528 56 LEU CA C 51.92 0.2 1 - 529 56 LEU CB C 43.46 0.2 1 - 530 56 LEU CD1 C 25.57 0.2 2 - 531 56 LEU CD2 C 25.47 0.2 2 - 533 57 PRO HA H 3.78 0.008 1 - 534 57 PRO HB2 H 1.73 0.008 2 - 535 57 PRO HB3 H 1.57 0.008 2 - 536 57 PRO HD2 H 2.53 0.008 2 - 537 57 PRO HD3 H 3.35 0.008 2 - 538 57 PRO HG2 H 1.62 0.008 2 - 539 57 PRO HG3 H 1.84 0.008 2 - 540 57 PRO CA C 62.44 0.2 1 - 542 57 PRO CD C 49.81 0.2 1 - 543 57 PRO CG C 27.62 0.2 1 - 544 58 GLY H H 8.91 0.008 1 - 545 58 GLY HA2 H 4.03 0.008 2 - 546 58 GLY HA3 H 3.43 0.008 2 - 547 58 GLY CA C 45.06 0.2 1 - 548 58 GLY N N 112.12 0.15 1 - 549 59 LYS H H 7.21 0.008 1 - 550 59 LYS HA H 4.39 0.008 1 - 551 59 LYS HB2 H 1.55 0.008 2 - 552 59 LYS HB3 H 1.51 0.008 2 - 553 59 LYS HD2 H 1.48 0.008 2 - 554 59 LYS HD3 H 1.57 0.008 2 - 555 59 LYS HE2 H 2.90 0.008 2 - 556 59 LYS HE3 H 2.84 0.008 2 - 557 59 LYS HG2 H 1.14 0.008 2 - 558 59 LYS HG3 H 1.25 0.008 2 - 559 59 LYS CA C 53.96 0.2 1 - 561 59 LYS CD C 28.69 0.2 1 - 562 59 LYS CE C 42.49 0.2 1 - 563 59 LYS CG C 25.19 0.2 1 - 564 59 LYS N N 121.23 0.15 1 - 565 60 GLY H H 8.31 0.008 1 - 566 60 GLY HA2 H 3.38 0.008 2 - 567 60 GLY HA3 H 3.23 0.008 2 - 568 60 GLY CA C 45.55 0.2 1 - 569 60 GLY N N 103.76 0.15 1 - 570 61 HIS H H 7.88 0.008 1 - 571 61 HIS HA H 4.87 0.008 1 - 572 61 HIS HB2 H 2.69 0.008 2 - 573 61 HIS HB3 H 3.27 0.008 2 - 574 61 HIS HD2 H 6.87 0.008 1 - 575 61 HIS CA C 54.12 0.2 1 - 576 61 HIS CB C 33.22 0.2 1 - 577 61 HIS CD2 C 120.57 0.2 1 - 578 61 HIS N N 120.99 0.15 1 - 579 62 CYS H H 8.76 0.008 1 - 580 62 CYS HA H 4.25 0.008 1 - 581 62 CYS HB2 H 2.56 0.008 2 - 582 62 CYS HB3 H 3.33 0.008 2 - 583 62 CYS CA C 61.93 0.2 1 - 584 62 CYS CB C 26.76 0.2 1 - 585 62 CYS N N 121.61 0.15 1 - 586 63 VAL H H 8.11 0.008 1 - 587 63 VAL HA H 4.87 0.008 1 - 588 63 VAL HB H 1.97 0.008 1 - 589 63 VAL HG1 H 1.12 0.008 2 - 590 63 VAL HG2 H 1.23 0.008 2 - 591 63 VAL CA C 62.41 0.2 1 - 592 63 VAL CB C 34.98 0.2 1 - 593 63 VAL CG1 C 22.54 0.2 2 - 594 63 VAL CG2 C 22.47 0.2 2 - 595 63 VAL N N 126.80 0.15 1 - 596 64 THR H H 8.45 0.008 1 - 597 64 THR HA H 5.35 0.008 1 - 598 64 THR HB H 4.46 0.008 1 - 599 64 THR HG2 H 1.36 0.008 1 - 600 64 THR CA C 61.30 0.2 1 - 602 64 THR CG2 C 22.46 0.2 1 - 603 64 THR N N 116.60 0.15 1 - 604 65 GLY H H 8.66 0.008 1 - 605 65 GLY HA2 H 4.08 0.008 2 - 606 65 GLY HA3 H 3.48 0.008 2 - 607 65 GLY CA C 46.77 0.2 1 - 608 65 GLY N N 107.45 0.15 1 - 609 66 GLU H H 8.57 0.008 1 - 610 66 GLU HA H 5.15 0.008 1 - 611 66 GLU HB2 H 2.34 0.008 2 - 612 66 GLU HB3 H 2.40 0.008 2 - 613 66 GLU CA C 54.65 0.2 1 - 614 66 GLU CB C 37.53 0.2 1 - 615 66 GLU N N 120.69 0.15 1 - 616 67 ILE H H 8.62 0.008 1 - 617 67 ILE HA H 5.15 0.008 1 - 618 67 ILE HB H 1.04 0.008 1 - 619 67 ILE HD1 H 0.70 0.008 1 - 620 67 ILE HG12 H 1.54 0.008 2 - 621 67 ILE HG13 H 1.03 0.008 2 - 622 67 ILE HG2 H 0.82 0.008 1 - 623 67 ILE CA C 60.38 0.2 1 - 624 67 ILE CB C 40.41 0.2 1 - 625 67 ILE CD1 C 14.94 0.2 1 - 626 67 ILE CG1 C 28.63 0.2 1 - 627 67 ILE CG2 C 18.11 0.2 1 - 628 67 ILE N N 121.11 0.15 1 - 629 68 TYR H H 9.20 0.008 1 - 630 68 TYR HA H 5.00 0.008 1 - 631 68 TYR HB2 H 2.56 0.008 2 - 632 68 TYR HB3 H 2.44 0.008 2 - 633 68 TYR HD1 H 6.77 0.008 3 - 634 68 TYR HD2 H 6.77 0.008 3 - 635 68 TYR HE1 H 6.98 0.008 3 - 636 68 TYR HE2 H 6.98 0.008 3 - 637 68 TYR CA C 56.47 0.2 1 - 638 68 TYR CB C 41.68 0.2 1 - 639 68 TYR CD1 C 132.30 0.2 3 - 640 68 TYR CE1 C 118.66 0.2 3 - 641 68 TYR N N 123.42 0.15 1 - 642 69 GLU H H 9.30 0.008 1 - 643 69 GLU HA H 5.07 0.008 1 - 644 69 GLU HB2 H 1.93 0.008 2 - 645 69 GLU HB3 H 1.85 0.008 2 - 646 69 GLU HG2 H 1.93 0.008 2 - 647 69 GLU HG3 H 2.04 0.008 2 - 648 69 GLU CA C 55.38 0.2 1 - 649 69 GLU CB C 31.62 0.2 1 - 650 69 GLU CG C 36.16 0.2 1 - 651 69 GLU N N 123.86 0.15 1 - 652 70 VAL H H 8.91 0.008 1 - 653 70 VAL HA H 5.56 0.008 1 - 654 70 VAL HB H 2.31 0.008 1 - 655 70 VAL HG1 H 0.86 0.008 2 - 656 70 VAL HG2 H 0.72 0.008 2 - 657 70 VAL CA C 57.98 0.2 1 - 658 70 VAL CB C 35.60 0.2 1 - 659 70 VAL CG1 C 22.32 0.2 2 - 660 70 VAL CG2 C 19.49 0.2 2 - 661 70 VAL N N 119.31 0.15 1 - 662 71 ASP H H 7.94 0.008 1 - 663 71 ASP HA H 4.91 0.008 1 - 664 71 ASP HB2 H 2.71 0.008 2 - 665 71 ASP HB3 H 3.27 0.008 2 - 666 71 ASP CA C 51.44 0.2 1 - 667 71 ASP CB C 42.41 0.2 1 - 668 71 ASP N N 120.49 0.15 1 - 669 72 GLU H H 8.36 0.008 1 - 670 72 GLU HA H 3.87 0.008 1 - 671 72 GLU HB2 H 1.98 0.008 2 - 672 72 GLU HG2 H 2.29 0.008 2 - 673 72 GLU CA C 59.98 0.2 1 - 674 72 GLU CB C 29.34 0.2 1 - 675 72 GLU CG C 36.86 0.2 1 - 676 72 GLU N N 117.68 0.15 1 - 677 73 GLN H H 7.96 0.008 1 - 678 73 GLN HA H 3.90 0.008 1 - 679 73 GLN HB2 H 2.08 0.008 2 - 680 73 GLN HE21 H 7.36 0.008 2 - 681 73 GLN HE22 H 6.66 0.008 2 - 682 73 GLN HG2 H 2.40 0.008 2 - 683 73 GLN CA C 59.77 0.2 1 - 684 73 GLN CB C 28.01 0.2 1 - 685 73 GLN CG C 33.56 0.2 1 - 686 73 GLN N N 119.39 0.15 1 - 687 73 GLN NE2 N 111.73 0.15 1 - 688 74 MET H H 8.49 0.008 1 - 689 74 MET HA H 4.77 0.008 1 - 690 74 MET HB2 H 2.25 0.008 2 - 691 74 MET HB3 H 2.06 0.008 2 - 692 74 MET HE H 1.69 0.008 1 - 693 74 MET HG2 H 2.55 0.008 2 - 694 74 MET CA C 56.99 0.2 1 - 695 74 MET CB C 32.10 0.2 1 - 696 74 MET CE C 17.98 0.2 1 - 697 74 MET CG C 32.71 0.2 1 - 698 74 MET N N 121.57 0.15 1 - 699 75 LEU H H 8.16 0.008 1 - 700 75 LEU HA H 3.90 0.008 1 - 701 75 LEU HB2 H 1.44 0.008 2 - 702 75 LEU HB3 H 1.54 0.008 2 - 703 75 LEU HD1 H 0.49 0.008 2 - 704 75 LEU HD2 H 0.55 0.008 2 - 705 75 LEU HG H 0.72 0.008 1 - 706 75 LEU CA C 58.43 0.2 1 - 707 75 LEU CB C 42.36 0.2 1 - 708 75 LEU CD1 C 25.14 0.2 2 - 709 75 LEU CD2 C 24.72 0.2 2 - 710 75 LEU CG C 19.47 0.2 1 - 711 75 LEU N N 120.00 0.15 1 - 712 76 ARG H H 7.82 0.008 1 - 713 76 ARG HA H 3.95 0.008 1 - 714 76 ARG HB2 H 1.91 0.008 2 - 715 76 ARG HB3 H 1.89 0.008 2 - 716 76 ARG HD2 H 3.16 0.008 2 - 717 76 ARG HD3 H 3.19 0.008 2 - 718 76 ARG HE H 7.41 0.008 1 - 719 76 ARG HG2 H 1.63 0.008 2 - 720 76 ARG HG3 H 1.77 0.008 2 - 721 76 ARG CA C 59.47 0.2 1 - 722 76 ARG CB C 30.13 0.2 1 - 723 76 ARG CD C 43.70 0.2 1 - 724 76 ARG CG C 28.06 0.2 1 - 725 76 ARG N N 116.31 0.15 1 - 726 76 ARG NE N 85.11 0.15 1 - 727 77 PHE H H 8.14 0.008 1 - 728 77 PHE HA H 4.08 0.008 1 - 729 77 PHE HB2 H 3.27 0.008 2 - 730 77 PHE HB3 H 3.31 0.008 2 - 731 77 PHE HD1 H 6.92 0.008 3 - 732 77 PHE HD2 H 6.92 0.008 3 - 733 77 PHE HE1 H 6.60 0.008 3 - 734 77 PHE HE2 H 6.60 0.008 3 - 735 77 PHE CA C 62.18 0.2 1 - 736 77 PHE CB C 38.73 0.2 1 - 737 77 PHE CD1 C 131.96 0.2 3 - 738 77 PHE CE1 C 130.47 0.2 3 - 739 77 PHE N N 120.42 0.15 1 - 740 78 LEU H H 9.07 0.008 1 - 741 78 LEU HA H 3.63 0.008 1 - 742 78 LEU HB2 H 2.15 0.008 2 - 743 78 LEU HB3 H 1.18 0.008 2 - 744 78 LEU HD1 H 0.67 0.008 2 - 745 78 LEU HD2 H 0.48 0.008 2 - 746 78 LEU HG H 1.83 0.008 1 - 747 78 LEU CA C 57.93 0.2 1 - 748 78 LEU CB C 41.62 0.2 1 - 749 78 LEU CD1 C 26.83 0.2 2 - 750 78 LEU CD2 C 22.50 0.2 2 - 751 78 LEU CG C 27.04 0.2 1 - 752 78 LEU N N 122.13 0.15 1 - 753 79 ASP H H 8.51 0.008 1 - 754 79 ASP HA H 4.32 0.008 1 - 755 79 ASP HB2 H 2.85 0.008 2 - 756 79 ASP HB3 H 2.58 0.008 2 - 757 79 ASP CA C 57.39 0.2 1 - 758 79 ASP CB C 39.62 0.2 1 - 759 79 ASP N N 119.84 0.15 1 - 760 80 ASP H H 7.15 0.008 1 - 761 80 ASP HA H 4.50 0.008 1 - 762 80 ASP HB2 H 2.60 0.008 2 - 763 80 ASP HB3 H 2.52 0.008 2 - 764 80 ASP CA C 56.90 0.2 1 - 765 80 ASP CB C 40.86 0.2 1 - 766 80 ASP N N 118.66 0.15 1 - 767 81 PHE H H 8.79 0.008 1 - 768 81 PHE HA H 3.66 0.008 1 - 769 81 PHE HB2 H 2.28 0.008 2 - 770 81 PHE HB3 H 2.58 0.008 2 - 771 81 PHE HD1 H 6.84 0.008 3 - 772 81 PHE HD2 H 6.84 0.008 3 - 773 81 PHE CA C 61.84 0.2 1 - 774 81 PHE CB C 40.41 0.2 1 - 775 81 PHE CD1 C 131.69 0.2 3 - 776 81 PHE N N 125.51 0.15 1 - 777 82 GLU H H 8.21 0.008 1 - 778 82 GLU HA H 3.96 0.008 1 - 779 82 GLU HB2 H 1.68 0.008 2 - 780 82 GLU HG3 H 1.30 0.008 2 - 781 82 GLU CA C 55.26 0.2 1 - 782 82 GLU CB C 29.11 0.2 1 - 783 82 GLU CG C 29.30 0.2 1 - 784 82 GLU N N 115.48 0.15 1 - 785 83 ASP H H 7.62 0.008 1 - 786 83 ASP HA H 4.24 0.008 1 - 787 83 ASP HB2 H 2.26 0.008 2 - 788 83 ASP HB3 H 3.19 0.008 2 - 789 83 ASP CA C 54.57 0.2 1 - 790 83 ASP CB C 39.60 0.2 1 - 791 83 ASP N N 116.29 0.15 1 - 792 84 CYS H H 8.36 0.008 1 - 793 84 CYS HA H 5.52 0.008 1 - 794 84 CYS HB2 H 2.65 0.008 2 - 795 84 CYS HB3 H 3.05 0.008 2 - 796 84 CYS CA C 56.82 0.2 1 - 797 84 CYS CB C 27.85 0.2 1 - 799 85 PRO HA H 5.70 0.008 1 - 800 85 PRO HB2 H 2.41 0.008 2 - 801 85 PRO HB3 H 2.17 0.008 2 - 802 85 PRO HD2 H 3.48 0.008 2 - 803 85 PRO HD3 H 3.52 0.008 2 - 804 85 PRO HG2 H 1.97 0.008 2 - 805 85 PRO HG3 H 1.66 0.008 2 - 806 85 PRO CA C 64.56 0.2 1 - 807 85 PRO CB C 33.39 0.2 1 - 808 85 PRO CD C 49.58 0.2 1 - 809 85 PRO CG C 24.39 0.2 1 - 810 86 SER H H 8.39 0.008 1 - 811 86 SER HA H 4.17 0.008 1 - 812 86 SER HB2 H 3.83 0.008 2 - 813 86 SER CA C 62.33 0.2 1 - 814 86 SER CB C 63.28 0.2 1 - 815 86 SER N N 121.96 0.15 1 - 816 87 MET H H 8.58 0.008 1 - 817 87 MET HA H 4.47 0.008 1 - 818 87 MET HB2 H 2.39 0.008 2 - 819 87 MET HB3 H 2.59 0.008 2 - 820 87 MET HE H 2.09 0.008 1 - 821 87 MET HG3 H 2.84 0.008 2 - 822 87 MET CA C 57.72 0.2 1 - 823 87 MET CB C 33.41 0.2 1 - 824 87 MET CE C 17.94 0.2 1 - 825 87 MET CG C 33.18 0.2 1 - 826 87 MET N N 121.07 0.15 1 - 827 88 TYR H H 6.78 0.008 1 - 828 88 TYR HA H 5.02 0.008 1 - 829 88 TYR HB2 H 2.67 0.008 2 - 830 88 TYR HB3 H 3.21 0.008 2 - 831 88 TYR HD1 H 7.25 0.008 3 - 832 88 TYR HD2 H 7.25 0.008 3 - 833 88 TYR HE1 H 6.50 0.008 3 - 834 88 TYR HE2 H 6.50 0.008 3 - 835 88 TYR CA C 56.50 0.2 1 - 836 88 TYR CB C 42.73 0.2 1 - 837 88 TYR CD1 C 133.78 0.2 3 - 838 88 TYR CE1 C 117.89 0.2 3 - 839 88 TYR N N 113.19 0.15 1 - 840 89 GLN H H 9.57 0.008 1 - 841 89 GLN HA H 4.86 0.008 1 - 842 89 GLN HB2 H 1.87 0.008 2 - 843 89 GLN HB3 H 2.01 0.008 2 - 844 89 GLN HE21 H 7.25 0.008 2 - 845 89 GLN HE22 H 6.36 0.008 2 - 846 89 GLN HG2 H 2.42 0.008 2 - 847 89 GLN HG3 H 2.37 0.008 2 - 848 89 GLN CA C 56.07 0.2 1 - 849 89 GLN CB C 30.63 0.2 1 - 850 89 GLN CG C 35.28 0.2 1 - 851 89 GLN N N 115.21 0.15 1 - 852 89 GLN NE2 N 112.02 0.15 1 - 853 90 ARG H H 8.77 0.008 1 - 854 90 ARG HA H 4.50 0.008 1 - 855 90 ARG HB2 H 1.40 0.008 2 - 856 90 ARG HB3 H 1.66 0.008 2 - 857 90 ARG HD2 H 2.56 0.008 2 - 858 90 ARG HD3 H 2.12 0.008 2 - 859 90 ARG HE H 9.72 0.008 1 - 860 90 ARG HG2 H 0.63 0.008 2 - 861 90 ARG HG3 H 1.17 0.008 2 - 862 90 ARG CA C 56.82 0.2 1 - 863 90 ARG CB C 29.22 0.2 1 - 864 90 ARG CD C 41.74 0.2 1 - 865 90 ARG CG C 26.66 0.2 1 - 866 90 ARG N N 123.63 0.15 1 - 867 90 ARG NE N 81.16 0.15 1 - 868 91 THR H H 9.22 0.008 1 - 869 91 THR HA H 4.52 0.008 1 - 870 91 THR HB H 3.91 0.008 1 - 871 91 THR HG2 H 0.84 0.008 1 - 872 91 THR CA C 60.77 0.2 1 - 873 91 THR CB C 71.25 0.2 1 - 874 91 THR CG2 C 21.44 0.2 1 - 875 91 THR N N 124.83 0.15 1 - 876 92 ALA H H 8.65 0.008 1 - 877 92 ALA HA H 5.04 0.008 1 - 878 92 ALA HB H 1.04 0.008 1 - 879 92 ALA CA C 51.52 0.2 1 - 880 92 ALA CB C 19.68 0.2 1 - 881 92 ALA N N 126.73 0.15 1 - 882 93 LEU H H 9.01 0.008 1 - 883 93 LEU HA H 4.72 0.008 1 - 884 93 LEU HB2 H 1.45 0.008 2 - 885 93 LEU HB3 H 1.60 0.008 2 - 886 93 LEU HD1 H 0.83 0.008 2 - 887 93 LEU HD2 H 1.12 0.008 2 - 888 93 LEU HG H 0.42 0.008 1 - 889 93 LEU CA C 53.95 0.2 1 - 890 93 LEU CB C 45.54 0.2 1 - 891 93 LEU CD1 C 25.32 0.2 2 - 892 93 LEU CD2 C 23.55 0.2 2 - 893 93 LEU CG C 25.10 0.2 1 - 894 93 LEU N N 122.21 0.15 1 - 895 94 GLN H H 8.36 0.008 1 - 896 94 GLN HA H 4.23 0.008 1 - 897 94 GLN HB2 H 1.83 0.008 2 - 898 94 GLN HE21 H 7.30 0.008 2 - 899 94 GLN HE22 H 6.60 0.008 2 - 900 94 GLN HG2 H 2.21 0.008 2 - 901 94 GLN CA C 56.24 0.2 1 - 902 94 GLN CB C 28.98 0.2 1 - 903 94 GLN CG C 33.50 0.2 1 - 904 94 GLN N N 119.13 0.15 1 - 905 94 GLN NE2 N 109.45 0.15 1 - 906 95 VAL H H 8.61 0.008 1 - 907 95 VAL HA H 4.01 0.008 1 - 908 95 VAL HB H 1.81 0.008 1 - 909 95 VAL HG1 H 0.30 0.008 2 - 910 95 VAL HG2 H 0.12 0.008 2 - 911 95 VAL CA C 61.64 0.2 1 - 912 95 VAL CB C 35.31 0.2 1 - 913 95 VAL CG1 C 21.47 0.2 2 - 914 95 VAL CG2 C 21.42 0.2 2 - 915 95 VAL N N 126.70 0.15 1 - 916 96 GLN H H 9.22 0.008 1 - 917 96 GLN HA H 4.28 0.008 1 - 918 96 GLN HB2 H 2.19 0.008 2 - 919 96 GLN HB3 H 1.82 0.008 2 - 920 96 GLN HE21 H 7.30 0.008 2 - 921 96 GLN HE22 H 6.62 0.008 2 - 922 96 GLN HG2 H 2.28 0.008 2 - 923 96 GLN HG3 H 1.99 0.008 2 - 924 96 GLN CA C 55.35 0.2 1 - 925 96 GLN CB C 29.30 0.2 1 - 926 96 GLN CG C 33.57 0.2 1 - 927 96 GLN N N 128.13 0.15 1 - 928 96 GLN NE2 N 110.92 0.15 1 - 929 97 VAL H H 8.23 0.008 1 - 930 97 VAL HA H 3.67 0.008 1 - 931 97 VAL HB H 1.93 0.008 1 - 932 97 VAL HG1 H 0.90 0.008 2 - 933 97 VAL HG2 H 0.57 0.008 2 - 934 97 VAL CA C 64.24 0.2 1 - 935 97 VAL CB C 32.12 0.2 1 - 936 97 VAL CG1 C 23.09 0.2 2 - 937 97 VAL CG2 C 22.25 0.2 2 - 938 97 VAL N N 127.89 0.15 1 - 939 98 LEU H H 8.88 0.008 1 - 940 98 LEU HA H 4.47 0.008 1 - 941 98 LEU HB2 H 1.50 0.008 2 - 942 98 LEU HB3 H 1.38 0.008 2 - 943 98 LEU HD2 H 0.78 0.008 2 - 944 98 LEU HG H 1.74 0.008 1 - 945 98 LEU CA C 55.84 0.2 1 - 946 98 LEU CB C 42.71 0.2 1 - 947 98 LEU CD2 C 22.34 0.2 2 - 948 98 LEU CG C 34.51 0.2 1 - 949 98 LEU N N 128.65 0.15 1 - 950 99 GLU H H 7.68 0.008 1 - 951 99 GLU HA H 4.40 0.008 1 - 952 99 GLU HB2 H 2.03 0.008 2 - 953 99 GLU HB3 H 1.95 0.008 2 - 954 99 GLU HG2 H 2.26 0.008 2 - 955 99 GLU HG3 H 2.16 0.008 2 - 956 99 GLU CA C 56.51 0.2 1 - 957 99 GLU CB C 32.99 0.2 1 - 958 99 GLU CG C 35.94 0.2 1 - 959 99 GLU N N 117.98 0.15 1 - 960 100 TRP H H 8.88 0.008 1 - 961 100 TRP HA H 5.21 0.008 1 - 962 100 TRP HB2 H 3.01 0.008 2 - 963 100 TRP HB3 H 2.85 0.008 2 - 964 100 TRP HD1 H 6.90 0.008 1 - 965 100 TRP HE1 H 9.16 0.008 1 - 966 100 TRP HE3 H 7.29 0.008 1 - 967 100 TRP HH2 H 6.43 0.008 1 - 968 100 TRP HZ2 H 7.37 0.008 1 - 969 100 TRP HZ3 H 6.40 0.008 1 - 970 100 TRP CA C 56.19 0.2 1 - 971 100 TRP CB C 32.63 0.2 1 - 972 100 TRP CD1 C 127.74 0.2 1 - 973 100 TRP CE3 C 121.14 0.2 1 - 974 100 TRP CH2 C 122.85 0.2 1 - 975 100 TRP CZ2 C 114.76 0.2 1 - 976 100 TRP CZ3 C 120.69 0.2 1 - 977 100 TRP N N 126.19 0.15 1 - 978 100 TRP NE1 N 128.30 0.15 1 - 979 101 GLU H H 8.12 0.008 1 - 980 101 GLU HA H 4.46 0.008 1 - 981 101 GLU HB2 H 1.76 0.008 2 - 982 101 GLU HB3 H 1.47 0.008 2 - 983 101 GLU HG3 H 1.97 0.008 2 - 984 101 GLU CA C 55.25 0.2 1 - 986 101 GLU CG C 36.03 0.2 1 - 987 101 GLU N N 128.30 0.15 1 - 988 102 GLY H H 7.61 0.008 1 - 989 102 GLY HA2 H 3.85 0.008 2 - 990 102 GLY HA3 H 3.90 0.008 2 - 991 102 GLY CA C 44.64 0.2 1 - 992 102 GLY N N 108.72 0.15 1 - 993 103 ASP H H 8.26 0.008 1 - 994 103 ASP HA H 4.64 0.008 1 - 995 103 ASP HB2 H 2.63 0.008 2 - 996 103 ASP HB3 H 2.68 0.008 2 - 997 103 ASP CA C 54.73 0.2 1 - 999 103 ASP N N 118.50 0.15 1 - 1000 104 GLY H H 8.53 0.008 1 - 1001 104 GLY HA2 H 3.72 0.008 2 - 1002 104 GLY HA3 H 3.89 0.008 2 - 1003 104 GLY CA C 46.16 0.2 1 - 1004 104 GLY N N 109.00 0.15 1 - 1005 105 ASP H H 7.81 0.008 1 - 1006 105 ASP HA H 3.38 0.008 1 - 1007 105 ASP HB2 H 2.47 0.008 2 - 1008 105 ASP HB3 H 2.39 0.008 2 - 1009 105 ASP CA C 51.22 0.2 1 - 1010 105 ASP CB C 41.61 0.2 1 - 1012 106 PRO HA H 4.07 0.008 1 - 1013 106 PRO HB2 H 1.44 0.008 2 - 1014 106 PRO HB3 H 1.19 0.008 2 - 1015 106 PRO HD2 H 2.59 0.008 2 - 1016 106 PRO HD3 H 1.82 0.008 2 - 1017 106 PRO HG2 H 1.10 0.008 2 - 1018 106 PRO HG3 H 0.37 0.008 2 - 1019 106 PRO CA C 63.17 0.2 1 - 1021 106 PRO CD C 49.28 0.2 1 - 1022 106 PRO CG C 25.91 0.2 1 - 1023 107 GLY H H 7.86 0.008 1 - 1024 107 GLY HA2 H 3.40 0.008 2 - 1025 107 GLY HA3 H 4.10 0.008 2 - 1026 107 GLY CA C 44.37 0.2 1 - 1027 107 GLY N N 109.38 0.15 1 - 1028 108 ASP H H 8.17 0.008 1 - 1029 108 ASP HA H 4.28 0.008 1 - 1030 108 ASP HB2 H 2.58 0.008 2 - 1031 108 ASP CA C 56.63 0.2 1 - 1032 108 ASP CB C 41.69 0.2 1 - 1033 108 ASP N N 119.03 0.15 1 - 1034 109 SER H H 7.56 0.008 1 - 1035 109 SER HA H 5.19 0.008 1 - 1036 109 SER HB2 H 3.59 0.008 2 - 1037 109 SER HB3 H 3.40 0.008 2 - 1038 109 SER CA C 56.94 0.2 1 - 1039 109 SER CB C 65.98 0.2 1 - 1040 109 SER N N 110.58 0.15 1 - 1041 110 VAL H H 8.93 0.008 1 - 1042 110 VAL HA H 4.26 0.008 1 - 1043 110 VAL HB H 1.52 0.008 1 - 1044 110 VAL HG1 H 0.44 0.008 2 - 1045 110 VAL HG2 H 0.53 0.008 2 - 1046 110 VAL CA C 59.67 0.2 1 - 1047 110 VAL CB C 35.60 0.2 1 - 1048 110 VAL CG1 C 20.44 0.2 2 - 1049 110 VAL CG2 C 20.86 0.2 2 - 1050 110 VAL N N 118.30 0.15 1 - 1051 111 GLN H H 8.47 0.008 1 - 1052 111 GLN HA H 4.42 0.008 1 - 1053 111 GLN HB2 H 1.81 0.008 2 - 1054 111 GLN HB3 H 1.84 0.008 2 - 1055 111 GLN HE21 H 7.36 0.008 2 - 1056 111 GLN HE22 H 6.68 0.008 2 - 1057 111 GLN HG2 H 1.87 0.008 2 - 1058 111 GLN HG3 H 1.90 0.008 2 - 1059 111 GLN CA C 56.16 0.2 1 - 1060 111 GLN CB C 29.67 0.2 1 - 1061 111 GLN CG C 34.54 0.2 1 - 1062 111 GLN N N 127.15 0.15 1 - 1063 111 GLN NE2 N 111.19 0.15 1 - 1064 112 CYS H H 8.79 0.008 1 - 1065 112 CYS HA H 4.78 0.008 1 - 1066 112 CYS HB2 H 2.35 0.008 2 - 1067 112 CYS HB3 H 2.63 0.008 2 - 1068 112 CYS CA C 57.30 0.2 1 - 1069 112 CYS CB C 33.90 0.2 1 - 1070 112 CYS N N 122.07 0.15 1 - 1071 113 PHE H H 8.84 0.008 1 - 1072 113 PHE HA H 5.15 0.008 1 - 1073 113 PHE HB2 H 2.79 0.008 2 - 1074 113 PHE HB3 H 2.57 0.008 2 - 1075 113 PHE HD1 H 7.03 0.008 3 - 1076 113 PHE HD2 H 7.03 0.008 3 - 1077 113 PHE HE1 H 7.39 0.008 3 - 1078 113 PHE HE2 H 7.39 0.008 3 - 1079 113 PHE CA C 58.85 0.2 1 - 1080 113 PHE CB C 40.41 0.2 1 - 1081 113 PHE CD1 C 130.73 0.2 3 - 1082 113 PHE CE1 C 132.76 0.2 3 - 1083 113 PHE N N 118.74 0.15 1 - 1084 114 VAL H H 9.08 0.008 1 - 1085 114 VAL HA H 4.47 0.008 1 - 1086 114 VAL HB H 1.86 0.008 1 - 1087 114 VAL HG1 H 1.12 0.008 2 - 1088 114 VAL HG2 H 1.06 0.008 2 - 1089 114 VAL CA C 60.85 0.2 1 - 1090 114 VAL CB C 36.17 0.2 1 - 1091 114 VAL CG1 C 23.55 0.2 2 - 1092 114 VAL CG2 C 22.26 0.2 2 - 1093 114 VAL N N 121.43 0.15 1 - 1094 115 TYR H H 9.67 0.008 1 - 1095 115 TYR HA H 4.99 0.008 1 - 1096 115 TYR HB2 H 2.33 0.008 2 - 1097 115 TYR HB3 H 2.40 0.008 2 - 1098 115 TYR HD1 H 6.81 0.008 3 - 1099 115 TYR HD2 H 6.81 0.008 3 - 1100 115 TYR HE1 H 6.62 0.008 3 - 1101 115 TYR HE2 H 6.62 0.008 3 - 1102 115 TYR CA C 59.44 0.2 1 - 1103 115 TYR CB C 37.13 0.2 1 - 1104 115 TYR CD1 C 132.68 0.2 3 - 1105 115 TYR CE1 C 117.05 0.2 3 - 1106 115 TYR N N 127.60 0.15 1 - 1107 116 THR H H 9.06 0.008 1 - 1108 116 THR HA H 5.43 0.008 1 - 1109 116 THR HB H 4.29 0.008 1 - 1110 116 THR HG2 H 0.96 0.008 1 - 1111 116 THR CA C 60.33 0.2 1 - 1112 116 THR CB C 72.11 0.2 1 - 1113 116 THR CG2 C 22.27 0.2 1 - 1114 116 THR N N 118.90 0.15 1 - 1115 117 THR H H 8.71 0.008 1 - 1116 117 THR HA H 5.56 0.008 1 - 1117 117 THR HB H 4.45 0.008 1 - 1118 117 THR HG2 H 1.47 0.008 1 - 1119 117 THR CA C 60.36 0.2 1 - 1120 117 THR CB C 70.37 0.2 1 - 1121 117 THR CG2 C 22.78 0.2 1 - 1122 117 THR N N 110.96 0.15 1 - 1123 118 ALA H H 9.26 0.008 1 - 1124 118 ALA HA H 5.03 0.008 1 - 1125 118 ALA HB H 1.52 0.008 1 - 1126 118 ALA CA C 51.75 0.2 1 - 1127 118 ALA CB C 20.25 0.2 1 - 1128 118 ALA N N 131.78 0.15 1 - 1129 119 THR H H 8.63 0.008 1 - 1130 119 THR HA H 4.14 0.008 1 - 1131 119 THR HB H 4.26 0.008 1 - 1132 119 THR HG2 H 0.93 0.008 1 - 1133 119 THR CA C 60.29 0.2 1 - 1134 119 THR CB C 68.26 0.2 1 - 1135 119 THR CG2 C 21.88 0.2 1 - 1136 119 THR N N 114.12 0.15 1 - 1137 120 TYR H H 6.28 0.008 1 - 1138 120 TYR HA H 3.59 0.008 1 - 1139 120 TYR HB2 H 2.54 0.008 2 - 1140 120 TYR HB3 H 2.60 0.008 2 - 1141 120 TYR HD1 H 6.80 0.008 3 - 1142 120 TYR HD2 H 6.80 0.008 3 - 1143 120 TYR CA C 53.73 0.2 1 - 1145 120 TYR CD1 C 134.44 0.2 3 - 1147 121 ALA HA H 5.03 0.008 1 - 1148 121 ALA CA C 51.74 0.2 1 - 1149 122 PRO HA H 4.06 0.008 1 - 1150 122 PRO HB2 H 1.89 0.008 2 - 1151 122 PRO HB3 H 2.30 0.008 2 - 1152 122 PRO HD2 H 3.61 0.008 2 - 1153 122 PRO HG2 H 1.92 0.008 2 - 1154 122 PRO HG3 H 2.05 0.008 2 - 1155 122 PRO CA C 65.64 0.2 1 - 1156 122 PRO CB C 31.88 0.2 1 - 1157 122 PRO CD C 50.25 0.2 1 - 1158 122 PRO CG C 27.93 0.2 1 - 1159 123 GLU H H 9.34 0.008 1 - 1160 123 GLU HA H 4.17 0.008 1 - 1161 123 GLU HB2 H 2.17 0.008 2 - 1162 123 GLU HG2 H 2.41 0.008 2 - 1163 123 GLU HG3 H 2.36 0.008 2 - 1164 123 GLU CA C 59.30 0.2 1 - 1165 123 GLU CB C 28.14 0.2 1 - 1166 123 GLU CG C 36.73 0.2 1 - 1167 123 GLU N N 115.30 0.15 1 - 1168 124 TRP H H 8.56 0.008 1 - 1169 124 TRP HA H 4.67 0.008 1 - 1170 124 TRP HB2 H 3.27 0.008 2 - 1171 124 TRP HB3 H 3.12 0.008 2 - 1172 124 TRP HD1 H 6.88 0.008 1 - 1173 124 TRP HE1 H 10.09 0.008 1 - 1174 124 TRP HE3 H 6.79 0.008 1 - 1175 124 TRP HH2 H 6.09 0.008 1 - 1176 124 TRP HZ2 H 7.16 0.008 1 - 1177 124 TRP HZ3 H 5.04 0.008 1 - 1178 124 TRP CA C 57.57 0.2 1 - 1179 124 TRP CB C 28.51 0.2 1 - 1180 124 TRP CD1 C 123.27 0.2 1 - 1181 124 TRP CE3 C 119.07 0.2 1 - 1182 124 TRP CH2 C 124.72 0.2 1 - 1183 124 TRP CZ2 C 113.86 0.2 1 - 1184 124 TRP CZ3 C 120.93 0.2 1 - 1185 124 TRP N N 123.20 0.15 1 - 1186 124 TRP NE1 N 127.45 0.15 1 - 1187 125 LEU H H 7.38 0.008 1 - 1188 125 LEU HA H 4.07 0.008 1 - 1189 125 LEU HB2 H 1.39 0.008 2 - 1190 125 LEU HB3 H 1.18 0.008 2 - 1191 125 LEU HD1 H 0.85 0.008 2 - 1192 125 LEU HD2 H 0.56 0.008 2 - 1193 125 LEU HG H 1.52 0.008 1 - 1194 125 LEU CA C 56.26 0.2 1 - 1195 125 LEU CB C 41.42 0.2 1 - 1196 125 LEU CD1 C 25.36 0.2 2 - 1197 125 LEU CD2 C 23.78 0.2 2 - 1198 125 LEU CG C 27.47 0.2 1 - 1199 125 LEU N N 113.43 0.15 1 - 1200 126 PHE H H 7.42 0.008 1 - 1201 126 PHE HA H 4.64 0.008 1 - 1202 126 PHE HB2 H 3.52 0.008 2 - 1203 126 PHE HB3 H 2.85 0.008 2 - 1204 126 PHE HD1 H 7.25 0.008 3 - 1205 126 PHE HD2 H 7.25 0.008 3 - 1206 126 PHE HE1 H 7.30 0.008 3 - 1207 126 PHE HE2 H 7.30 0.008 3 - 1208 126 PHE CA C 57.14 0.2 1 - 1209 126 PHE CB C 38.87 0.2 1 - 1210 126 PHE CD1 C 131.52 0.2 3 - 1211 126 PHE CE1 C 131.52 0.2 3 - 1212 126 PHE N N 116.13 0.15 1 - 1213 127 LEU H H 7.17 0.008 1 - 1214 127 LEU HA H 4.53 0.008 1 - 1215 127 LEU HB2 H 1.65 0.008 2 - 1216 127 LEU HB3 H 1.99 0.008 2 - 1217 127 LEU HD1 H 0.88 0.008 2 - 1218 127 LEU HD2 H 1.03 0.008 2 - 1219 127 LEU HG H 1.87 0.008 1 - 1220 127 LEU CA C 53.78 0.2 1 - 1221 127 LEU CB C 41.04 0.2 1 - 1222 127 LEU CD1 C 26.26 0.2 2 - 1223 127 LEU CD2 C 22.14 0.2 2 - 1224 127 LEU CG C 27.65 0.2 1 - 1226 128 PRO HA H 3.99 0.008 1 - 1227 128 PRO HB2 H 2.11 0.008 2 - 1228 128 PRO HB3 H 1.56 0.008 2 - 1229 128 PRO HD2 H 3.80 0.008 2 - 1230 128 PRO HD3 H 3.63 0.008 2 - 1231 128 PRO HG2 H 1.95 0.008 2 - 1232 128 PRO HG3 H 2.14 0.008 2 - 1233 128 PRO CA C 63.34 0.2 1 - 1234 128 PRO CB C 32.20 0.2 1 - 1235 128 PRO CD C 50.00 0.2 1 - 1236 128 PRO CG C 28.38 0.2 1 - 1237 129 TYR H H 8.07 0.008 1 - 1238 129 TYR HA H 5.53 0.008 1 - 1239 129 TYR HB2 H 3.63 0.008 2 - 1240 129 TYR HB3 H 3.01 0.008 2 - 1241 129 TYR HD1 H 6.84 0.008 3 - 1242 129 TYR HD2 H 6.84 0.008 3 - 1243 129 TYR HE1 H 6.65 0.008 3 - 1244 129 TYR HE2 H 6.65 0.008 3 - 1245 129 TYR CA C 52.69 0.2 1 - 1246 129 TYR CB C 36.96 0.2 1 - 1247 129 TYR CD1 C 131.93 0.2 3 - 1248 129 TYR CE1 C 119.15 0.2 3 - 1249 129 TYR N N 119.87 0.15 1 - 1250 130 HIS H H 9.19 0.008 1 - 1251 130 HIS HA H 4.73 0.008 1 - 1252 130 HIS HB2 H 2.71 0.008 2 - 1253 130 HIS HB3 H 3.37 0.008 2 - 1254 130 HIS HD2 H 7.56 0.008 1 - 1255 130 HIS CA C 56.12 0.2 1 - 1256 130 HIS CB C 33.11 0.2 1 - 1257 130 HIS CD2 C 120.64 0.2 1 - 1258 130 HIS N N 121.75 0.15 1 - 1259 131 GLU H H 9.09 0.008 1 - 1260 131 GLU HA H 4.28 0.008 1 - 1261 131 GLU HB2 H 2.01 0.008 2 - 1262 131 GLU HB3 H 1.85 0.008 2 - 1263 131 GLU HG2 H 2.10 0.008 2 - 1264 131 GLU CA C 58.31 0.2 1 - 1265 131 GLU CB C 30.90 0.2 1 - 1266 131 GLU CG C 36.97 0.2 1 - 1267 131 GLU N N 121.92 0.15 1 - 1268 132 SER H H 7.62 0.008 1 - 1269 132 SER HA H 4.69 0.008 1 - 1270 132 SER HB2 H 3.84 0.008 2 - 1271 132 SER HB3 H 3.65 0.008 2 - 1272 132 SER CA C 56.54 0.2 1 - 1273 132 SER CB C 65.25 0.2 1 - 1274 132 SER N N 107.80 0.15 1 - 1275 133 TYR H H 8.67 0.008 1 - 1276 133 TYR HA H 4.56 0.008 1 - 1277 133 TYR HB2 H 2.74 0.008 2 - 1278 133 TYR HB3 H 3.31 0.008 2 - 1279 133 TYR HD1 H 6.53 0.008 3 - 1280 133 TYR HD2 H 6.53 0.008 3 - 1281 133 TYR CA C 58.11 0.2 1 - 1282 133 TYR CB C 40.92 0.2 1 - 1283 133 TYR CD1 C 132.23 0.2 3 - 1284 133 TYR N N 121.75 0.15 1 - 1285 134 ASP H H 7.30 0.008 1 - 1286 134 ASP HA H 3.94 0.008 1 - 1287 134 ASP HB2 H 2.31 0.008 2 - 1288 134 ASP HB3 H 2.41 0.008 2 - 1289 134 ASP CA C 52.74 0.2 1 - 1290 134 ASP CB C 43.10 0.2 1 - 1291 134 ASP N N 127.59 0.15 1 - 1292 135 SER H H 9.39 0.008 1 - 1293 135 SER HA H 3.94 0.008 1 - 1294 135 SER HB2 H 3.97 0.008 2 - 1295 135 SER HB3 H 4.37 0.008 2 - 1296 135 SER CA C 61.97 0.2 1 - 1297 135 SER CB C 63.76 0.2 1 - 1298 135 SER N N 127.44 0.15 1 - 1299 136 GLU H H 7.55 0.008 1 - 1300 136 GLU HA H 4.23 0.008 1 - 1301 136 GLU HB2 H 2.30 0.008 2 - 1302 136 GLU HB3 H 1.60 0.008 2 - 1303 136 GLU HG2 H 2.29 0.008 2 - 1304 136 GLU HG3 H 2.08 0.008 2 - 1305 136 GLU CA C 55.00 0.2 1 - 1307 136 GLU CG C 36.16 0.2 1 - 1308 136 GLU N N 112.88 0.15 1 - 1309 137 GLY H H 7.24 0.008 1 - 1310 137 GLY HA2 H 3.99 0.008 2 - 1311 137 GLY HA3 H 3.50 0.008 2 - 1312 137 GLY CA C 45.08 0.2 1 - 1314 138 PRO HA H 4.21 0.008 1 - 1315 138 PRO HB2 H 2.18 0.008 2 - 1316 138 PRO HB3 H 1.97 0.008 2 - 1317 138 PRO HD2 H 3.52 0.008 2 - 1318 138 PRO HD3 H 3.58 0.008 2 - 1319 138 PRO HG2 H 1.98 0.008 2 - 1320 138 PRO HG3 H 1.92 0.008 2 - 1321 138 PRO CA C 65.03 0.2 1 - 1322 138 PRO CB C 31.38 0.2 1 - 1323 138 PRO CD C 50.59 0.2 1 - 1324 138 PRO CG C 27.35 0.2 1 - 1325 139 HIS H H 6.41 0.008 1 - 1326 139 HIS HA H 4.30 0.008 1 - 1327 139 HIS HB2 H 3.17 0.008 2 - 1328 139 HIS HD2 H 7.12 0.008 1 - 1329 139 HIS CA C 55.28 0.2 1 - 1331 139 HIS CD2 C 118.49 0.2 1 - 1332 139 HIS N N 116.27 0.15 1 - 1333 140 GLY H H 7.08 0.008 1 - 1334 140 GLY HA2 H 3.92 0.008 2 - 1335 140 GLY HA3 H 3.72 0.008 2 - 1336 140 GLY CA C 46.79 0.2 1 - 1338 141 LEU HA H 4.45 0.008 1 - 1339 141 LEU HB2 H 2.05 0.008 2 - 1340 141 LEU HB3 H 0.77 0.008 2 - 1341 141 LEU HD1 H 0.78 0.008 2 - 1342 141 LEU HG H 1.61 0.008 1 - 1343 141 LEU CA C 53.23 0.2 1 - 1344 141 LEU CB C 39.70 0.2 1 - 1345 141 LEU CD1 C 26.73 0.2 2 - 1346 141 LEU CG C 25.89 0.2 1 - 1347 142 ARG H H 7.47 0.008 1 - 1348 142 ARG HA H 4.72 0.008 1 - 1349 142 ARG HB2 H 1.60 0.008 2 - 1350 142 ARG HD2 H 3.14 0.008 2 - 1351 142 ARG HE H 7.90 0.008 1 - 1352 142 ARG HG2 H 1.54 0.008 2 - 1353 142 ARG CA C 56.14 0.2 1 - 1354 142 ARG CB C 31.27 0.2 1 - 1355 142 ARG CD C 43.72 0.2 1 - 1356 142 ARG CG C 27.86 0.2 1 - 1357 142 ARG N N 121.76 0.15 1 - 1358 142 ARG NE N 86.57 0.15 1 - 1359 143 TYR H H 8.49 0.008 1 - 1360 143 TYR HA H 4.47 0.008 1 - 1361 143 TYR HB2 H 3.38 0.008 2 - 1362 143 TYR HB3 H 2.76 0.008 2 - 1363 143 TYR HD1 H 6.99 0.008 3 - 1364 143 TYR HD2 H 6.99 0.008 3 - 1365 143 TYR HE1 H 6.72 0.008 3 - 1366 143 TYR HE2 H 6.72 0.008 3 - 1367 143 TYR CA C 59.22 0.2 1 - 1368 143 TYR CB C 38.92 0.2 1 - 1369 143 TYR CD1 C 133.33 0.2 3 - 1370 143 TYR CE1 C 118.06 0.2 3 - 1371 143 TYR N N 127.67 0.15 1 - 1372 144 ASN H H 7.80 0.008 1 - 1373 144 ASN HA H 4.89 0.008 1 - 1374 144 ASN HB2 H 2.65 0.008 2 - 1375 144 ASN HB3 H 2.36 0.008 2 - 1376 144 ASN HD21 H 7.44 0.008 2 - 1377 144 ASN HD22 H 6.72 0.008 2 - 1378 144 ASN CA C 50.32 0.2 1 - 1379 144 ASN CB C 39.56 0.2 1 - 1381 144 ASN ND2 N 111.47 0.15 1 - 1382 145 PRO HA H 3.98 0.008 1 - 1383 145 PRO HB2 H 1.88 0.008 2 - 1384 145 PRO HB3 H 2.14 0.008 2 - 1385 145 PRO HD2 H 3.58 0.008 2 - 1386 145 PRO HD3 H 3.27 0.008 2 - 1387 145 PRO HG2 H 1.88 0.008 2 - 1388 145 PRO CA C 63.34 0.2 1 - 1389 145 PRO CB C 32.59 0.2 1 - 1390 145 PRO CD C 50.64 0.2 1 - 1391 145 PRO CG C 27.20 0.2 1 - 1392 146 ARG H H 8.05 0.008 1 - 1393 146 ARG HA H 3.92 0.008 1 - 1394 146 ARG HB2 H 1.57 0.008 2 - 1395 146 ARG HB3 H 1.67 0.008 2 - 1396 146 ARG HD2 H 3.02 0.008 2 - 1397 146 ARG HD3 H 3.00 0.008 2 - 1398 146 ARG HE H 6.94 0.008 1 - 1399 146 ARG HG2 H 1.38 0.008 2 - 1400 146 ARG HG3 H 1.48 0.008 2 - 1401 146 ARG CA C 56.94 0.2 1 - 1402 146 ARG CB C 30.63 0.2 1 - 1403 146 ARG CD C 43.66 0.2 1 - 1404 146 ARG CG C 27.37 0.2 1 - 1405 146 ARG N N 119.84 0.15 1 - 1406 146 ARG NE N 84.99 0.15 1 - 1407 147 GLU H H 8.44 0.008 1 - 1408 147 GLU HA H 4.17 0.008 1 - 1409 147 GLU HB2 H 1.86 0.008 2 - 1410 147 GLU HB3 H 1.95 0.008 2 - 1411 147 GLU HG3 H 2.18 0.008 2 - 1412 147 GLU CA C 56.91 0.2 1 - 1413 147 GLU CB C 30.35 0.2 1 - 1414 147 GLU CG C 36.39 0.2 1 - 1415 147 GLU N N 120.53 0.15 1 - 1416 148 ASN H H 8.36 0.008 1 - 1417 148 ASN HA H 4.65 0.008 1 - 1418 148 ASN HB2 H 2.78 0.008 2 - 1419 148 ASN HB3 H 2.63 0.008 2 - 1420 148 ASN HD21 H 7.56 0.008 2 - 1421 148 ASN HD22 H 6.82 0.008 2 - 1422 148 ASN CA C 53.44 0.2 1 - 1423 148 ASN CB C 39.04 0.2 1 - 1424 148 ASN N N 119.98 0.15 1 - 1425 148 ASN ND2 N 112.83 0.15 1 - 1426 149 ARG H H 7.75 0.008 1 - 1427 149 ARG HA H 4.09 0.008 1 - 1428 149 ARG HB2 H 1.75 0.008 2 - 1429 149 ARG HB3 H 1.61 0.008 2 - 1430 149 ARG HD2 H 3.00 0.008 2 - 1431 149 ARG HD3 H 2.66 0.008 2 - 1434 149 ARG CD C 43.75 0.2 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr1639.str.corr b/train_model/shifts/bmr1639.str.corr deleted file mode 100644 index ed57737..0000000 --- a/train_model/shifts/bmr1639.str.corr +++ /dev/null @@ -1,797 +0,0 @@ -data_1639 - -#Corrected using PDB structure: 1UWXA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 26 V HA 4.35 3.60 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.08 N/A N/A N/A N/A -0.11 -# -#bmr1639.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr1639.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 N/A N/A N/A N/A +/-0.08 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.926 N/A N/A N/A N/A 0.753 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.123 N/A N/A N/A N/A 0.303 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Sequential 1H NMR Assignments and Secondary Structure of an IgG-Binding Domain -from Protein G -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Lian Lu-Yun . . - 2 Yang J. C. . - 3 Derrick J. P. . - 4 Sutcliffe Michael J. . - 5 Roberts G. C.K. . - 6 Murphy J. P. . - 7 Goward C. R. . - 8 Atkinson T. . . - - stop_ - - _BMRB_accession_number 1639 - _BMRB_flat_file_name bmr1639.str - _Entry_type revision - _Submission_date 1995-07-31 - _Accession_date 1996-04-13 - _Entry_origination BMRB - _NMR_STAR_version 2.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 350 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' - 1996-04-13 revision BMRB 'Link to the Protein Data Bank added' - 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' - 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full -; - Lian, Lu-Yun, Yang, J. C., Derrick, J. P., Sutcliffe, Michael J., - Roberts, G.C.K., Murphy, J. P., Goward, C. R., Atkinson, T., - "Sequential 1H NMR Assignments and Secondary Structure of an IgG-Binding - Domain from Protein G," - Biochemistry 30, 5335-5340 (1991). -; - _Citation_title -; -Sequential 1H NMR Assignments and Secondary Structure of an IgG-Binding Domain -from Protein G -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Lian Lu-Yun . . - 2 Yang J. C. . - 3 Derrick J. P. . - 4 Sutcliffe Michael J. . - 5 Roberts G. C.K. . - 6 Murphy J. P. . - 7 Goward C. R. . - 8 Atkinson T. . . - - stop_ - - _Journal_abbreviation Biochemistry - _Journal_volume 30 - _Page_first 5335 - _Page_last 5340 - _Year 1991 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_IgG_Fc_region-binding_protein - _Saveframe_category molecular_system - - _Mol_system_name 'IgG Fc region-binding protein' - _Abbreviation_common ? - - loop_ - _Mol_system_component_name - _Mol_label - - 'IgG Fc region-binding protein' $IgG_Fc_region-binding_protein - - stop_ - - _System_physical_state ? - _System_oligomer_state ? - _System_paramagnetic ? - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 2IGG "Protein G (Second Igg-Binding Domain) (Nmr, 27 Structures)" . - PDB 1FCC "C Chain C, Immunoglobin Fc (Igg1) Complexed With Protein G (C2 Fragment)" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_IgG_Fc_region-binding_protein - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common 'IgG Fc region-binding protein' - _Name_variant 'protein G, IgG-binding domain' - _Abbreviation_common ? - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 64 - _Mol_residue_sequence -; -LTPAVTTYKLVINGKTLKGE -TTTEAVDAATAEKVFKQYAN -DNGVDGEWTYDDATKTFTVT -EKPE -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 LEU 2 THR 3 PRO 4 ALA 5 VAL - 6 THR 7 THR 8 TYR 9 LYS 10 LEU - 11 VAL 12 ILE 13 ASN 14 GLY 15 LYS - 16 THR 17 LEU 18 LYS 19 GLY 20 GLU - 21 THR 22 THR 23 THR 24 GLU 25 ALA - 26 VAL 27 ASP 28 ALA 29 ALA 30 THR - 31 ALA 32 GLU 33 LYS 34 VAL 35 PHE - 36 LYS 37 GLN 38 TYR 39 ALA 40 ASN - 41 ASP 42 ASN 43 GLY 44 VAL 45 ASP - 46 GLY 47 GLU 48 TRP 49 THR 50 TYR - 51 ASP 52 ASP 53 ALA 54 THR 55 LYS - 56 THR 57 PHE 58 THR 59 VAL 60 THR - 61 GLU 62 LYS 63 PRO 64 GLU - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1FCC "C Chain C, Immunoglobin Fc (Igg1) ComplexedWith Protein G (C2 Fragment)" 114.29 56 100 100 8e-26 - PDB 2IGG "Protein G (Second Igg-Binding Domain) (Nmr,27 Structures)" 100.00 64 100 100 1e-30 - EMBL CAA37410.1 "Protein G' [Streptococcus sp. 'group G']" 34.59 185 100 100 1e-30 - EMBL CAA27638.1 "protein G [Streptococcus sp.]" 13.33 480 100 100 1e-30 - EMBL CAA29540.1 "G preprotein (AA -33 to 560)[Streptococcus sp. G148]" 10.79 593 100 100 1e-30 - EMBL CAA68489.1 "protein G precursor [Streptococcus sp.GX7805]" 10.79 593 100 100 1e-30 - PIR S00128 "protein G precursor - Streptococcus sp.(Streptococcus G148)" 10.79 593 100 100 1e-30 - SWISS-PROT P19909 "SPG2_STRSG Immunoglobulin G binding protein Gprecursor (IgG binding protein G)" 10.79 593 100 100 1e-30 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Genus - _Species - _Strain - - $IgG_Fc_region-binding_protein . ? Streptococcus sp. G148 - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Genus - _Species - _Strain - - $IgG_Fc_region-binding_protein 'not available' Escherichia coli TG2 - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - ? ? ? ? - - stop_ - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_condition_set_one - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 4.2 . na - temperature 298 . K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chem_shift_reference_par_set_one - _Saveframe_category chemical_shift_reference - - _Details 'The chemical shift reference is not available at this time.' - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - - ? ? ? ? ? ? ? ? - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_assignment_data_set_one - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_one - - stop_ - - _Sample_conditions_label $sample_condition_set_one - _Chem_shift_reference_set_label $chem_shift_reference_par_set_one - _Mol_system_component_name 'IgG Fc region-binding protein' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 2 THR H H 8.75 . 1 - 2 2 THR HA H 4.72 . 1 - 3 2 THR HB H 4.18 . 1 - 4 2 THR HG2 H 1.33 . 1 - 5 3 PRO HA H 4.45 . 1 - 6 3 PRO HB2 H 1.97 . 2 - 7 3 PRO HB3 H 2.37 . 2 - 8 3 PRO HG2 H 2.05 . 1 - 9 3 PRO HG3 H 2.05 . 1 - 10 3 PRO HD2 H 3.79 . 2 - 11 3 PRO HD3 H 3.95 . 2 - 12 4 ALA H H 8.45 . 1 - 13 4 ALA HA H 4.41 . 1 - 14 4 ALA HB H 1.11 . 1 - 15 5 VAL H H 7.97 . 1 - 16 5 VAL HA H 4.33 . 1 - 17 5 VAL HB H 1.91 . 1 - 18 5 VAL HG1 H 0.87 . 1 - 19 5 VAL HG2 H 0.87 . 1 - 20 6 THR H H 8.47 . 1 - 21 6 THR HA H 4.54 . 1 - 22 6 THR HB H 4.08 . 1 - 23 6 THR HG2 H 0.83 . 1 - 24 7 THR H H 8.24 . 1 - 25 7 THR HA H 4.85 . 1 - 26 7 THR HB H 3.99 . 1 - 27 7 THR HG2 H 1.28 . 1 - 28 8 TYR H H 9.37 . 1 - 29 8 TYR HA H 5.38 . 1 - 30 8 TYR HB2 H 3.42 . 2 - 31 8 TYR HB3 H 2.95 . 2 - 32 8 TYR HD1 H 7.28 . 1 - 33 8 TYR HD2 H 7.28 . 1 - 34 8 TYR HE1 H 7.13 . 1 - 35 8 TYR HE2 H 7.13 . 1 - 36 9 LYS H H 9.15 . 1 - 37 9 LYS HA H 5.29 . 1 - 38 9 LYS HB2 H 1.99 . 2 - 39 9 LYS HB3 H 2.02 . 2 - 40 9 LYS HG2 H 1.50 . 2 - 41 9 LYS HG3 H 1.41 . 2 - 42 9 LYS HD2 H 1.64 . 1 - 43 9 LYS HD3 H 1.64 . 1 - 44 9 LYS HE2 H 2.85 . 2 - 45 9 LYS HE3 H 2.88 . 2 - 46 10 LEU H H 8.70 . 1 - 47 10 LEU HA H 5.05 . 1 - 48 10 LEU HB2 H 1.19 . 2 - 49 10 LEU HB3 H 0.95 . 2 - 50 10 LEU HG H 0.86 . 1 - 51 10 LEU HD1 H 0.44 . 2 - 52 10 LEU HD2 H 0.54 . 2 - 53 11 VAL H H 9.21 . 1 - 54 11 VAL HA H 4.31 . 1 - 55 11 VAL HB H 2.00 . 1 - 56 11 VAL HG1 H 0.88 . 1 - 57 11 VAL HG2 H 0.88 . 1 - 58 12 ILE H H 8.74 . 1 - 59 12 ILE HA H 4.30 . 1 - 60 12 ILE HB H 1.65 . 1 - 61 12 ILE HG12 H 1.41 . 1 - 62 12 ILE HG13 H 1.41 . 1 - 63 12 ILE HG2 H 0.76 . 1 - 64 12 ILE HD1 H 0.69 . 1 - 65 13 ASN H H 8.96 . 1 - 66 13 ASN HA H 5.23 . 1 - 67 13 ASN HB2 H 2.60 . 2 - 68 13 ASN HB3 H 2.95 . 2 - 69 13 ASN HD21 H 7.21 . 2 - 70 13 ASN HD22 H 6.85 . 2 - 71 14 GLY H H 7.88 . 1 - 72 14 GLY HA2 H 4.11 . 2 - 73 14 GLY HA3 H 4.35 . 2 - 74 15 LYS H H 8.85 . 1 - 75 15 LYS HA H 4.17 . 1 - 76 15 LYS HB2 H 1.88 . 1 - 77 15 LYS HB3 H 1.88 . 1 - 78 15 LYS HG2 H 1.51 . 1 - 79 15 LYS HG3 H 1.51 . 1 - 80 15 LYS HD2 H 1.76 . 1 - 81 15 LYS HD3 H 1.76 . 1 - 82 15 LYS HE2 H 3.03 . 1 - 83 15 LYS HE3 H 3.03 . 1 - 84 16 THR H H 8.65 . 1 - 85 16 THR HA H 4.41 . 1 - 86 16 THR HB H 4.22 . 1 - 87 16 THR HG2 H 1.20 . 1 - 88 17 LEU H H 7.93 . 1 - 89 17 LEU HA H 4.32 . 1 - 90 17 LEU HB2 H 1.71 . 1 - 91 17 LEU HB3 H 1.71 . 1 - 92 17 LEU HG H 1.43 . 1 - 93 17 LEU HD1 H 0.86 . 2 - 94 17 LEU HD2 H 0.93 . 2 - 95 18 LYS H H 8.06 . 1 - 96 18 LYS HA H 4.85 . 1 - 97 18 LYS HB2 H 1.79 . 2 - 98 18 LYS HB3 H 1.86 . 2 - 99 18 LYS HG2 H 1.53 . 1 - 100 18 LYS HG3 H 1.53 . 1 - 101 18 LYS HD2 H 1.79 . 1 - 102 18 LYS HD3 H 1.79 . 1 - 103 18 LYS HE2 H 3.04 . 1 - 104 18 LYS HE3 H 3.04 . 1 - 105 19 GLY H H 8.30 . 1 - 106 19 GLY HA2 H 4.21 . 2 - 107 19 GLY HA3 H 4.26 . 2 - 108 20 GLU H H 8.40 . 1 - 109 20 GLU HA H 5.68 . 1 - 110 20 GLU HB2 H 2.02 . 2 - 111 20 GLU HB3 H 2.07 . 2 - 112 20 GLU HG2 H 2.31 . 2 - 113 20 GLU HG3 H 2.35 . 2 - 114 21 THR H H 8.81 . 1 - 115 21 THR HA H 4.78 . 1 - 116 21 THR HB H 4.02 . 1 - 117 21 THR HG2 H 0.63 . 1 - 118 22 THR H H 8.18 . 1 - 119 22 THR HA H 5.91 . 1 - 120 22 THR HB H 4.40 . 1 - 121 22 THR HG2 H 1.25 . 1 - 122 23 THR H H 9.10 . 1 - 123 23 THR HA H 4.71 . 1 - 124 23 THR HB H 3.91 . 1 - 125 23 THR HG2 H 0.52 . 1 - 126 24 GLU H H 8.08 . 1 - 127 24 GLU HA H 5.50 . 1 - 128 24 GLU HB2 H 1.79 . 2 - 129 24 GLU HB3 H 2.05 . 2 - 130 24 GLU HG2 H 2.35 . 2 - 131 24 GLU HG3 H 2.41 . 2 - 132 25 ALA H H 9.39 . 1 - 133 25 ALA HA H 5.03 . 1 - 134 25 ALA HB H 1.43 . 1 - 135 26 VAL H H 8.70 . 1 - 136 26 VAL HA H 4.43 . 1 - 137 26 VAL HB H 2.28 . 1 - 138 26 VAL HG1 H 1.05 . 1 - 139 26 VAL HG2 H 1.05 . 1 - 140 27 ASP H H 7.41 . 1 - 141 27 ASP HA H 4.82 . 1 - 142 27 ASP HB2 H 3.08 . 1 - 143 27 ASP HB3 H 3.08 . 1 - 144 28 ALA H H 8.45 . 1 - 145 28 ALA HA H 3.37 . 1 - 146 28 ALA HB H 1.23 . 1 - 147 29 ALA H H 8.14 . 1 - 148 29 ALA HA H 4.00 . 1 - 149 29 ALA HB H 1.35 . 1 - 150 30 THR H H 8.35 . 1 - 151 30 THR HA H 3.76 . 1 - 152 30 THR HB H 4.06 . 1 - 153 30 THR HG2 H 1.28 . 1 - 154 31 ALA H H 7.19 . 1 - 155 31 ALA HA H 3.19 . 1 - 156 31 ALA HB H 0.61 . 1 - 157 32 GLU H H 8.44 . 1 - 158 32 GLU HA H 2.64 . 1 - 159 32 GLU HB2 H 1.73 . 2 - 160 32 GLU HB3 H 1.82 . 2 - 161 32 GLU HG2 H 1.57 . 2 - 162 32 GLU HG3 H 1.92 . 2 - 163 33 LYS H H 7.11 . 1 - 164 33 LYS HA H 3.82 . 1 - 165 33 LYS HB2 H 1.88 . 1 - 166 33 LYS HB3 H 1.88 . 1 - 167 33 LYS HG2 H 1.36 . 1 - 168 33 LYS HG3 H 1.36 . 1 - 169 33 LYS HD2 H 1.57 . 2 - 170 33 LYS HD3 H 1.65 . 2 - 171 33 LYS HE2 H 2.94 . 1 - 172 33 LYS HE3 H 2.94 . 1 - 173 34 VAL H H 7.36 . 1 - 174 34 VAL HA H 3.66 . 1 - 175 34 VAL HB H 1.83 . 1 - 176 34 VAL HG1 H 0.96 . 2 - 177 34 VAL HG2 H 0.85 . 2 - 178 35 PHE H H 8.52 . 1 - 179 35 PHE HA H 4.85 . 1 - 180 35 PHE HB2 H 2.92 . 2 - 181 35 PHE HB3 H 3.46 . 2 - 182 35 PHE HD1 H 6.58 . 1 - 183 35 PHE HD2 H 6.58 . 1 - 184 35 PHE HE1 H 7.06 . 1 - 185 35 PHE HE2 H 7.06 . 1 - 186 35 PHE HZ H 7.21 . 1 - 187 36 LYS H H 9.19 . 1 - 188 36 LYS HA H 4.18 . 1 - 189 36 LYS HB2 H 1.72 . 1 - 190 36 LYS HB3 H 1.72 . 1 - 191 36 LYS HG2 H 1.60 . 1 - 192 36 LYS HG3 H 1.60 . 1 - 193 36 LYS HD2 H 1.75 . 1 - 194 36 LYS HD3 H 1.75 . 1 - 195 36 LYS HE2 H 3.05 . 1 - 196 36 LYS HE3 H 3.05 . 1 - 197 37 GLN H H 7.57 . 1 - 198 37 GLN HA H 4.11 . 1 - 199 37 GLN HB2 H 2.26 . 2 - 200 37 GLN HB3 H 2.30 . 2 - 201 37 GLN HG2 H 2.47 . 2 - 202 37 GLN HG3 H 2.50 . 2 - 203 37 GLN HE21 H 6.95 . 2 - 204 37 GLN HE22 H 7.89 . 2 - 205 38 TYR H H 8.25 . 1 - 206 38 TYR HA H 4.33 . 1 - 207 38 TYR HB2 H 3.37 . 1 - 208 38 TYR HB3 H 3.37 . 1 - 209 38 TYR HD1 H 7.01 . 1 - 210 38 TYR HD2 H 7.01 . 1 - 211 38 TYR HE1 H 6.73 . 1 - 212 38 TYR HE2 H 6.73 . 1 - 213 39 ALA H H 9.24 . 1 - 214 39 ALA HA H 3.84 . 1 - 215 39 ALA HB H 1.87 . 1 - 216 40 ASN H H 8.48 . 1 - 217 40 ASN HA H 4.53 . 1 - 218 40 ASN HB2 H 2.98 . 2 - 219 40 ASN HB3 H 3.00 . 2 - 220 40 ASN HD21 H 7.14 . 2 - 221 40 ASN HD22 H 7.79 . 2 - 222 41 ASP H H 8.83 . 1 - 223 41 ASP HA H 4.21 . 1 - 224 41 ASP HB2 H 2.83 . 2 - 225 41 ASP HB3 H 2.71 . 2 - 226 42 ASN H H 7.43 . 1 - 227 42 ASN HA H 4.72 . 1 - 228 42 ASN HB2 H 2.11 . 2 - 229 42 ASN HB3 H 2.77 . 2 - 230 42 ASN HD21 H 6.56 . 2 - 231 42 ASN HD22 H 6.75 . 2 - 232 43 GLY H H 7.78 . 1 - 233 43 GLY HA2 H 3.98 . 1 - 234 43 GLY HA3 H 3.98 . 1 - 235 44 VAL H H 8.24 . 1 - 236 44 VAL HA H 4.12 . 1 - 237 44 VAL HB H 1.88 . 1 - 238 44 VAL HG1 H 0.83 . 2 - 239 44 VAL HG2 H 0.73 . 2 - 240 45 ASP H H 8.57 . 1 - 241 45 ASP HA H 5.00 . 1 - 242 45 ASP HB2 H 2.82 . 2 - 243 45 ASP HB3 H 2.71 . 2 - 244 46 GLY H H 8.21 . 1 - 245 46 GLY HA2 H 3.87 . 2 - 246 46 GLY HA3 H 4.21 . 2 - 247 47 GLU H H 8.15 . 1 - 248 47 GLU HA H 4.84 . 1 - 249 47 GLU HB2 H 2.05 . 2 - 250 47 GLU HB3 H 2.16 . 2 - 251 47 GLU HG2 H 2.41 . 2 - 252 47 GLU HG3 H 2.48 . 2 - 253 48 TRP H H 9.39 . 1 - 254 48 TRP HA H 5.37 . 1 - 255 48 TRP HB2 H 3.22 . 2 - 256 48 TRP HB3 H 3.34 . 2 - 257 48 TRP HD1 H 7.60 . 1 - 258 48 TRP HE1 H 10.55 . 1 - 259 48 TRP HE3 H 7.60 . 1 - 260 48 TRP HZ2 H 7.33 . 1 - 261 48 TRP HZ3 H 6.65 . 1 - 262 48 TRP HH2 H 6.77 . 1 - 263 49 THR H H 9.33 . 1 - 264 49 THR HA H 4.88 . 1 - 265 49 THR HB H 4.31 . 1 - 266 49 THR HG2 H 1.26 . 1 - 267 50 TYR H H 8.66 . 1 - 268 50 TYR HA H 5.05 . 1 - 269 50 TYR HB2 H 2.60 . 2 - 270 50 TYR HB3 H 2.93 . 2 - 271 50 TYR HD1 H 6.05 . 1 - 272 50 TYR HD2 H 6.05 . 1 - 273 50 TYR HE1 H 6.47 . 1 - 274 50 TYR HE2 H 6.47 . 1 - 275 51 ASP H H 7.61 . 1 - 276 51 ASP HA H 4.64 . 1 - 277 51 ASP HB2 H 2.69 . 2 - 278 51 ASP HB3 H 2.34 . 2 - 279 52 ASP H H 8.62 . 1 - 280 52 ASP HA H 4.17 . 1 - 281 52 ASP HB2 H 2.60 . 2 - 282 52 ASP HB3 H 2.88 . 2 - 283 53 ALA H H 8.34 . 1 - 284 53 ALA HA H 4.17 . 1 - 285 53 ALA HB H 1.55 . 1 - 286 54 THR H H 7.02 . 1 - 287 54 THR HA H 4.43 . 1 - 288 54 THR HB H 4.43 . 1 - 289 54 THR HG2 H 1.04 . 1 - 290 55 LYS H H 7.88 . 1 - 291 55 LYS HA H 4.24 . 1 - 292 55 LYS HB2 H 2.08 . 1 - 293 55 LYS HB3 H 2.08 . 1 - 294 55 LYS HG2 H 1.91 . 1 - 295 55 LYS HG3 H 1.91 . 1 - 296 56 THR H H 7.42 . 1 - 297 56 THR HA H 5.50 . 1 - 298 56 THR HB H 3.79 . 1 - 299 56 THR HG2 H 1.01 . 1 - 300 57 PHE H H 10.45 . 1 - 301 57 PHE HA H 5.69 . 1 - 302 57 PHE HB2 H 3.23 . 2 - 303 57 PHE HB3 H 3.34 . 2 - 304 57 PHE HD1 H 7.74 . 1 - 305 57 PHE HD2 H 7.74 . 1 - 306 57 PHE HE1 H 7.11 . 1 - 307 57 PHE HE2 H 7.11 . 1 - 308 57 PHE HZ H 6.96 . 1 - 309 58 THR H H 9.19 . 1 - 310 58 THR HA H 5.31 . 1 - 311 58 THR HB H 3.85 . 1 - 312 58 THR HG2 H 0.98 . 1 - 313 59 VAL H H 8.54 . 1 - 314 59 VAL HA H 4.55 . 1 - 315 59 VAL HB H 0.05 . 1 - 316 59 VAL HG1 H 0.36 . 2 - 317 59 VAL HG2 H 0.42 . 2 - 318 60 THR H H 8.48 . 1 - 319 60 THR HA H 4.77 . 1 - 320 60 THR HB H 3.93 . 1 - 321 60 THR HG2 H 1.24 . 1 - 322 61 GLU H H 8.29 . 1 - 323 61 GLU HA H 4.54 . 1 - 324 61 GLU HB2 H 2.09 . 2 - 325 61 GLU HB3 H 2.21 . 2 - 326 61 GLU HG2 H 2.40 . 2 - 327 61 GLU HG3 H 2.48 . 2 - 328 62 LYS H H 8.73 . 1 - 329 62 LYS HA H 4.63 . 1 - 330 62 LYS HB2 H 1.89 . 2 - 331 62 LYS HB3 H 1.90 . 2 - 332 62 LYS HG2 H 1.57 . 1 - 333 62 LYS HG3 H 1.57 . 1 - 334 62 LYS HD2 H 1.76 . 1 - 335 62 LYS HD3 H 1.76 . 1 - 336 62 LYS HE2 H 3.04 . 1 - 337 62 LYS HE3 H 3.04 . 1 - 338 63 PRO HA H 4.46 . 1 - 339 63 PRO HB2 H 2.00 . 2 - 340 63 PRO HB3 H 2.32 . 2 - 341 63 PRO HG2 H 2.11 . 1 - 342 63 PRO HG3 H 2.11 . 1 - 343 63 PRO HD2 H 3.75 . 2 - 344 63 PRO HD3 H 3.95 . 2 - 345 64 GLU H H 7.99 . 1 - 346 64 GLU HA H 4.22 . 1 - 347 64 GLU HB2 H 1.96 . 2 - 348 64 GLU HB3 H 2.14 . 2 - 349 64 GLU HG2 H 2.38 . 2 - 350 64 GLU HG3 H 2.41 . 2 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr1642.str.corr b/train_model/shifts/bmr1642.str.corr deleted file mode 100644 index 41f157f..0000000 --- a/train_model/shifts/bmr1642.str.corr +++ /dev/null @@ -1,687 +0,0 @@ -data_1642 - -#Corrected using PDB structure: 1HOE_ -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 73 C CB 47.21 42.01 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A 2.34 2.51 N/A N/A N/A -# -#bmr1642.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr1642.str file): -#HA CA CB CO N HN -#N/A +2.43 +2.43 N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A +/-0.24 +/-0.27 N/A N/A N/A -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A 0.972 0.996 N/A N/A N/A -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A 1.031 1.052 N/A N/A N/A -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Complete Assignment of the Noncarbonylic Carbon-13 Resonances of Tendamistat -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Kessler Horst . . - 2 Schmieder Peter . . - 3 Bermel W. . . - - stop_ - - _BMRB_accession_number 1642 - _BMRB_flat_file_name bmr1642.str - _Entry_type revision - _Submission_date 1995-07-31 - _Accession_date 1996-04-13 - _Entry_origination BMRB - _NMR_STAR_version 2.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '13C chemical shifts' 255 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' - 1996-04-13 revision BMRB 'Link to the Protein Data Bank added' - 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' - 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full -; - Kessler, Horst, Schmieder, Peter, Bermel, W., - "Complete Assignment of the Noncarbonylic Carbon-13 Resonances of - Tendamistat," - Biopolymers 30, 465-475 (1990). -; - _Citation_title -; -Complete Assignment of the Noncarbonylic Carbon-13 Resonances of Tendamistat -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Kessler Horst . . - 2 Schmieder Peter . . - 3 Bermel W. . . - - stop_ - - _Journal_abbreviation Biopolymers - _Journal_volume 30 - _Page_first 465 - _Page_last 475 - _Year 1990 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_tendamistat - _Saveframe_category molecular_system - - _Mol_system_name tendamistat - _Abbreviation_common ? - - loop_ - _Mol_system_component_name - _Mol_label - - tendamistat $tendamistat - - stop_ - - _System_physical_state ? - _System_oligomer_state ? - _System_paramagnetic ? - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1HOE "Alpha-Amylase Inhibitor Hoe-467A" . - PDB 2AIT Tendamistat . - PDB 1BVN "T Chain T, Pig Pancreatic Alpha-Amylase In Complex With The Proteinaceous Inhibitor Tendamistat" . - PDB 3AIT 'Tendamistat (Energy Minimized Model Using "AMBER" 3.0) (NMR)' . - PDB 4AIT 'Tendamistat (Energy Minimized Model Using "FANTOM") (NMR)' . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_tendamistat - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common tendamistat - _Abbreviation_common ? - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 74 - _Mol_residue_sequence -; -DTTVSEPAPSCVTLYQSWRY -SQADNGCAETVTVKVVYEDD -TEGLCYAVAPGQITTVGDGY -IGSHGHARYLARCL -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 ASP 2 THR 3 THR 4 VAL 5 SER - 6 GLU 7 PRO 8 ALA 9 PRO 10 SER - 11 CYS 12 VAL 13 THR 14 LEU 15 TYR - 16 GLN 17 SER 18 TRP 19 ARG 20 TYR - 21 SER 22 GLN 23 ALA 24 ASP 25 ASN - 26 GLY 27 CYS 28 ALA 29 GLU 30 THR - 31 VAL 32 THR 33 VAL 34 LYS 35 VAL - 36 VAL 37 TYR 38 GLU 39 ASP 40 ASP - 41 THR 42 GLU 43 GLY 44 LEU 45 CYS - 46 TYR 47 ALA 48 VAL 49 ALA 50 PRO - 51 GLY 52 GLN 53 ILE 54 THR 55 THR - 56 VAL 57 GLY 58 ASP 59 GLY 60 TYR - 61 ILE 62 GLY 63 SER 64 HIS 65 GLY - 66 HIS 67 ALA 68 ARG 69 TYR 70 LEU - 71 ALA 72 ARG 73 CYS 74 LEU - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-06-10 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1BVN "T Chain T, Pig Pancreatic Alpha-Amylase InComplex With The Proteinaceous Inhibitor Tendamistat" 100.00 74 100 100 1e-38 - PDB 1HOE "Alpha-Amylase Inhibitor Hoe-467A" 100.00 74 100 100 1e-38 - PDB 1OK0 "A Chain A, Crystal Structure Of Tendamistat" 100.00 74 100 100 1e-38 - PDB 2AIT Tendamistat 100.00 74 100 100 1e-38 - PDB 3AIT 'Tendamistat (Energy Minimized Model Using"AMBER" 3.0) (NMR)' 100.00 74 100 100 1e-38 - PDB 4AIT "Tendamistat (Energy Minimized Model Using"FANTOM") (NMR)" 100.00 74 100 100 1e-38 - GenBank AAA26686.1 "alpha-amylase inhibitor (tendamistat)" 71.15 104 99 100 2e-38 - PIR WISMAT "alpha-amylase inhibitor precursor -Streptomyces tendae" 71.15 104 99 100 2e-38 - PRF 0706243A "inhibitor Hoe476A,alpha amylase" 100.00 74 100 100 1e-38 - PRF 0706243A:PDB=1HOE,2AIT,3AIT,4AIT "inhibitorHoe476A,alpha amylase" 100.00 74 100 100 1e-38 - SWISS-PROT P01092 "IAA_STRTE Alpha-amylase inhibitor HOE-467Aprecursor (Tendamistat)" 71.15 104 99 100 2e-38 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Genus - _Species - - ? ? ? ? ? - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - - $tendamistat 'not available' - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - ? ? ? ? - - stop_ - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_condition_set_one - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 3.2 . na - temperature 320 . K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chem_shift_reference_par_set_one - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Chem_shift_units - _Chem_shift_value - - TSP C ppm 0 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_assignment_data_set_one - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_one - - stop_ - - _Sample_conditions_label $sample_condition_set_one - _Chem_shift_reference_set_label $chem_shift_reference_par_set_one - _Mol_system_component_name 'tendamistat' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 ASP CA C 53.23 . 1 - 2 1 ASP CB C 39.33 . 1 - 3 2 THR CA C 62.08 . 1 - 4 2 THR CB C 69.68 . 1 - 5 2 THR CG2 C 21.58 . 1 - 6 3 THR CA C 62.03 . 1 - 7 3 THR CB C 69.78 . 1 - 8 3 THR CG2 C 21.63 . 1 - 9 4 VAL CA C 62.18 . 1 - 10 4 VAL CB C 32.88 . 1 - 11 4 VAL CG1 C 20.43 . 2 - 12 4 VAL CG2 C 21.18 . 2 - 13 5 SER CA C 57.93 . 1 - 14 5 SER CB C 64.03 . 1 - 15 6 GLU CA C 53.73 . 1 - 16 6 GLU CB C 29.08 . 1 - 17 6 GLU CG C 32.58 . 1 - 18 7 PRO CA C 63.33 . 1 - 19 7 PRO CB C 32.28 . 1 - 20 7 PRO CG C 27.43 . 1 - 21 7 PRO CD C 51.08 . 1 - 22 8 ALA CA C 50.63 . 1 - 23 8 ALA CB C 17.23 . 1 - 24 9 PRO CA C 63.18 . 1 - 25 9 PRO CB C 33.13 . 1 - 26 9 PRO CG C 28.13 . 1 - 27 9 PRO CD C 50.28 . 1 - 28 10 SER CA C 60.88 . 1 - 29 10 SER CB C 63.08 . 1 - 30 11 CYS CA C 54.93 . 1 - 31 11 CYS CB C 40.53 . 1 - 32 12 VAL CA C 60.28 . 1 - 33 12 VAL CB C 32.08 . 1 - 34 12 VAL CG1 C 22.23 . 2 - 35 12 VAL CG2 C 22.68 . 2 - 36 13 THR CA C 60.93 . 1 - 37 13 THR CB C 70.88 . 1 - 38 13 THR CG2 C 22.23 . 1 - 39 14 LEU CA C 53.63 . 1 - 40 14 LEU CB C 44.58 . 1 - 41 14 LEU CG C 27.33 . 1 - 42 14 LEU CD1 C 22.38 . 2 - 43 14 LEU CD2 C 25.83 . 2 - 44 15 TYR CA C 56.78 . 1 - 45 15 TYR CB C 41.58 . 1 - 46 15 TYR CG C 130.73 . 1 - 47 15 TYR CD1 C 133.03 . 1 - 48 15 TYR CD2 C 133.03 . 1 - 49 15 TYR CE1 C 118.23 . 1 - 50 15 TYR CE2 C 118.23 . 1 - 51 15 TYR CZ C 157.23 . 1 - 52 16 GLN CA C 54.73 . 1 - 53 16 GLN CB C 30.88 . 1 - 54 16 GLN CG C 34.68 . 1 - 55 17 SER CA C 55.68 . 1 - 56 17 SER CB C 66.88 . 1 - 57 18 TRP CA C 59.43 . 1 - 58 18 TRP CB C 27.58 . 1 - 59 18 TRP CG C 110.33 . 1 - 60 18 TRP CD1 C 127.23 . 1 - 61 18 TRP CD2 C 130.08 . 1 - 62 18 TRP CE2 C 138.93 . 1 - 63 18 TRP CE3 C 120.63 . 1 - 64 18 TRP CZ2 C 114.73 . 1 - 65 18 TRP CZ3 C 122.13 . 1 - 66 18 TRP CH2 C 124.93 . 1 - 67 19 ARG CA C 56.48 . 1 - 68 19 ARG CB C 30.93 . 1 - 69 19 ARG CG C 26.13 . 1 - 70 19 ARG CD C 43.13 . 1 - 71 20 TYR CA C 55.93 . 1 - 72 20 TYR CB C 42.18 . 1 - 73 20 TYR CG C 129.13 . 1 - 74 20 TYR CD1 C 133.63 . 1 - 75 20 TYR CD2 C 133.63 . 1 - 76 20 TYR CE1 C 117.83 . 1 - 77 20 TYR CE2 C 117.83 . 1 - 78 20 TYR CZ C 157.53 . 1 - 79 21 SER CA C 59.38 . 1 - 80 21 SER CB C 65.63 . 1 - 81 22 GLN CA C 54.43 . 1 - 82 22 GLN CB C 33.33 . 1 - 83 22 GLN CG C 34.43 . 1 - 84 23 ALA CA C 49.58 . 1 - 85 23 ALA CB C 22.58 . 1 - 86 24 ASP CA C 50.93 . 1 - 87 24 ASP CB C 39.68 . 1 - 88 25 ASN CA C 53.28 . 1 - 89 25 ASN CB C 38.03 . 1 - 90 26 GLY CA C 45.38 . 1 - 91 27 CYS CA C 53.18 . 1 - 92 27 CYS CB C 41.78 . 1 - 93 28 ALA CA C 52.78 . 1 - 94 28 ALA CB C 18.98 . 1 - 95 29 GLU CA C 53.38 . 1 - 96 29 GLU CB C 31.33 . 1 - 97 29 GLU CG C 32.23 . 1 - 98 30 THR CA C 64.63 . 1 - 99 30 THR CB C 69.68 . 1 - 100 30 THR CG2 C 21.38 . 1 - 101 31 VAL CA C 59.73 . 1 - 102 31 VAL CB C 34.88 . 1 - 103 31 VAL CG1 C 19.13 . 2 - 104 31 VAL CG2 C 21.18 . 2 - 105 32 THR CA C 61.03 . 1 - 106 32 THR CB C 68.38 . 1 - 107 32 THR CG2 C 22.23 . 1 - 108 33 VAL CA C 58.43 . 1 - 109 33 VAL CB C 36.93 . 1 - 110 33 VAL CG1 C 17.73 . 2 - 111 33 VAL CG2 C 22.73 . 2 - 112 34 LYS CA C 53.53 . 1 - 113 34 LYS CB C 37.08 . 1 - 114 34 LYS CG C 28.23 . 1 - 115 34 LYS CD C 29.88 . 1 - 116 34 LYS CE C 42.63 . 1 - 117 35 VAL CA C 62.43 . 1 - 118 35 VAL CB C 33.48 . 1 - 119 35 VAL CG1 C 20.93 . 2 - 120 35 VAL CG2 C 23.93 . 2 - 121 36 VAL CA C 61.83 . 1 - 122 36 VAL CB C 32.23 . 1 - 123 36 VAL CG1 C 20.58 . 2 - 124 36 VAL CG2 C 20.98 . 2 - 125 37 TYR CA C 59.08 . 1 - 126 37 TYR CB C 41.08 . 1 - 127 37 TYR CG C 131.63 . 1 - 128 37 TYR CD1 C 133.23 . 1 - 129 37 TYR CD2 C 133.23 . 1 - 130 37 TYR CE1 C 118.03 . 1 - 131 37 TYR CE2 C 118.03 . 1 - 132 37 TYR CZ C 157.33 . 1 - 133 38 GLU CA C 58.58 . 1 - 134 38 GLU CB C 28.98 . 1 - 135 38 GLU CG C 33.63 . 1 - 136 39 ASP CA C 53.23 . 1 - 137 39 ASP CB C 39.33 . 1 - 138 40 ASP CA C 55.38 . 1 - 139 40 ASP CB C 36.88 . 1 - 140 41 THR CA C 62.43 . 1 - 141 41 THR CB C 70.48 . 1 - 142 41 THR CG2 C 21.18 . 1 - 143 42 GLU CA C 53.73 . 1 - 144 42 GLU CB C 32.28 . 1 - 145 42 GLU CG C 33.73 . 1 - 146 43 GLY CA C 43.93 . 1 - 147 44 LEU CA C 54.43 . 1 - 148 44 LEU CB C 42.53 . 1 - 149 44 LEU CG C 27.28 . 1 - 150 44 LEU CD1 C 22.78 . 2 - 151 44 LEU CD2 C 25.13 . 2 - 152 45 CYS CA C 57.28 . 1 - 153 45 CYS CB C 44.63 . 1 - 154 46 TYR CA C 60.93 . 1 - 155 46 TYR CB C 42.28 . 1 - 156 46 TYR CG C 131.13 . 1 - 157 46 TYR CD1 C 133.73 . 1 - 158 46 TYR CD2 C 133.73 . 1 - 159 46 TYR CE1 C 118.33 . 1 - 160 46 TYR CE2 C 118.33 . 1 - 161 46 TYR CZ C 156.73 . 1 - 162 47 ALA CA C 51.53 . 1 - 163 47 ALA CB C 18.73 . 1 - 164 48 VAL CA C 61.63 . 1 - 165 48 VAL CB C 33.28 . 1 - 166 48 VAL CG1 C 20.48 . 2 - 167 48 VAL CG2 C 23.03 . 2 - 168 49 ALA CA C 51.43 . 1 - 169 49 ALA CB C 16.93 . 1 - 170 50 PRO CA C 64.63 . 1 - 171 50 PRO CB C 31.43 . 1 - 172 50 PRO CG C 27.98 . 1 - 173 50 PRO CD C 50.28 . 1 - 174 51 GLY CA C 45.38 . 1 - 175 52 GLN CA C 55.18 . 1 - 176 52 GLN CB C 30.43 . 1 - 177 52 GLN CG C 34.28 . 1 - 178 53 ILE CA C 59.93 . 1 - 179 53 ILE CB C 39.93 . 1 - 180 53 ILE CG1 C 28.38 . 1 - 181 53 ILE CG2 C 17.48 . 1 - 182 53 ILE CD C 13.98 . 1 - 183 54 THR CA C 60.83 . 1 - 184 54 THR CB C 72.03 . 1 - 185 54 THR CG2 C 21.08 . 1 - 186 55 THR CA C 63.83 . 1 - 187 55 THR CB C 68.28 . 1 - 188 55 THR CG2 C 22.78 . 1 - 189 56 VAL CA C 59.18 . 1 - 190 56 VAL CB C 33.53 . 1 - 191 56 VAL CG1 C 21.33 . 2 - 192 56 VAL CG2 C 18.33 . 2 - 193 57 GLY CA C 46.08 . 1 - 194 58 ASP CA C 53.93 . 1 - 195 58 ASP CB C 41.63 . 1 - 196 59 GLY CA C 45.13 . 1 - 197 60 TYR CA C 59.53 . 1 - 198 60 TYR CB C 36.18 . 1 - 199 60 TYR CG C 128.13 . 1 - 200 60 TYR CD1 C 133.23 . 1 - 201 60 TYR CD2 C 133.23 . 1 - 202 60 TYR CE1 C 118.63 . 1 - 203 60 TYR CE2 C 118.63 . 1 - 204 60 TYR CZ C 158.13 . 1 - 205 61 ILE CA C 61.43 . 1 - 206 61 ILE CB C 37.58 . 1 - 207 61 ILE CG1 C 26.73 . 1 - 208 61 ILE CG2 C 18.13 . 1 - 209 61 ILE CD C 13.83 . 1 - 210 62 GLY CA C 45.03 . 1 - 211 63 SER CA C 61.13 . 1 - 212 63 SER CB C 62.98 . 1 - 213 64 HIS CA C 55.43 . 1 - 214 64 HIS CB C 27.18 . 1 - 215 64 HIS CG C 132.03 . 1 - 216 64 HIS CD2 C 120.03 . 1 - 217 64 HIS CE1 C 135.73 . 1 - 218 65 GLY CA C 45.03 . 1 - 219 66 HIS CA C 56.58 . 1 - 220 66 HIS CB C 28.53 . 1 - 221 66 HIS CG C 131.33 . 1 - 222 66 HIS CD2 C 120.53 . 1 - 223 66 HIS CE1 C 136.23 . 1 - 224 67 ALA CA C 52.03 . 1 - 225 67 ALA CB C 19.13 . 1 - 226 68 ARG CA C 58.03 . 1 - 227 68 ARG CB C 32.23 . 1 - 228 68 ARG CG C 27.38 . 1 - 229 68 ARG CD C 43.93 . 1 - 230 69 TYR CA C 56.53 . 1 - 231 69 TYR CB C 38.28 . 1 - 232 69 TYR CG C 129.63 . 1 - 233 69 TYR CD1 C 133.83 . 1 - 234 69 TYR CD2 C 133.83 . 1 - 235 69 TYR CE1 C 117.43 . 1 - 236 69 TYR CE2 C 117.43 . 1 - 237 69 TYR CZ C 157.53 . 1 - 238 70 LEU CA C 53.18 . 1 - 239 70 LEU CB C 43.83 . 1 - 240 70 LEU CG C 26.38 . 1 - 241 70 LEU CD1 C 24.43 . 2 - 242 70 LEU CD2 C 26.48 . 2 - 243 71 ALA CA C 50.03 . 1 - 244 71 ALA CB C 21.98 . 1 - 245 72 ARG CA C 56.03 . 1 - 246 72 ARG CB C 32.18 . 1 - 247 72 ARG CG C 27.83 . 1 - 248 72 ARG CD C 44.23 . 1 - 249 73 CYS CA C 57.28 . 1 - 250 73 CYS CB C 47.13 . 1 - 251 74 LEU CA C 55.78 . 1 - 252 74 LEU CB C 43.13 . 1 - 253 74 LEU CG C 27.43 . 1 - 254 74 LEU CD1 C 23.13 . 2 - 255 74 LEU CD2 C 23.83 . 2 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr16448.str.corr b/train_model/shifts/bmr16448.str.corr deleted file mode 100644 index 731f4eb..0000000 --- a/train_model/shifts/bmr16448.str.corr +++ /dev/null @@ -1,1008 +0,0 @@ -data_16448 - -#Corrected using PDB structure: 1PHT_ -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 49 E CA 53.58 58.70 -# 56 G CA 50.19 43.72 -# 68 R CA 58.90 53.82 -# 80 G CA 49.95 43.57 -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -# 14 Y N 127.68 114.41 -# 39 L N 110.85 122.15 -# 42 L N 128.14 114.72 -# 45 S N 110.58 121.31 -# 61 Y N 109.65 121.93 -# 65 T N 123.14 108.58 -# 74 T N 122.34 108.23 -# 78 Y N 112.34 124.07 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A 0.20 N/A N/A -1.46 N/A -# -#bmr16448.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr16448.str file): -#HA CA CB CO N HN -#N/A +0.20 N/A N/A -1.46 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A +/-0.33 N/A N/A +/-0.77 N/A -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A 0.874 N/A N/A 0.526 N/A -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A 1.311 N/A N/A 2.732 N/A -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Resonance assignments of the SH3 domain of phosphatidylinositol-3-kinase (PI3-SH3) in amyloid fibril form determined by MAS NMR spectroscopy -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Bayro Marvin J. . - 2 Maly Thorsten . . - 3 Birkett Neil R. . - 4 Dobson Christopher M. . - 5 Griffin Robert G. . - - stop_ - - _BMRB_accession_number 16448 - _BMRB_flat_file_name bmr16448.str - _Entry_type new - _Submission_date 2009-08-13 - _Accession_date 2009-08-13 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details 'Backbone and sidechain 13C and 15N chemical shifts' - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '13C chemical shifts' 247 - '15N chemical shifts' 68 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2009-12-18 original author . - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title 'Long-range correlations between aliphatic 13C nuclei in protein MAS NMR spectroscopy.' - _Citation_status published - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID 19562810 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Bayro Marvin J. . - 2 Maly Thorsten . . - 3 Birkett Neil R. . - 4 Dobson Christopher M. . - 5 Griffin Robert G. . - - stop_ - - _Journal_abbreviation 'Angew. Chem. Int. Ed. Engl.' - _Journal_name_full 'Angewandte Chemie (International ed. in English)' - _Journal_volume 48 - _Journal_issue 31 - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first 5708 - _Page_last 5710 - _Year 2009 - _Details . - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name 'PI3-SH3 amyloid fibrils' - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - 'PI3-SH3 subunits' $PI3-SH3 - - stop_ - - _System_molecular_weight . - _System_physical_state unfolded - _System_oligomer_state ? - _System_paramagnetic no - _System_thiol_state . - _Database_query_date . - _Details . - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_PI3-SH3 - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common PI3-SH3 - _Molecular_mass . - _Mol_thiol_state 'not present' - _Details . - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 86 - _Mol_residue_sequence -; -GSMSAEGYQYRALYDYKKER -EEDIDLHLGDILTVNKGSLV -ALGFSDGQEAKPEEIGWLNG -YNETTGERGDFPGTYVEYIG -RKKISP -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 GLY 2 SER 3 MET 4 SER 5 ALA - 6 GLU 7 GLY 8 TYR 9 GLN 10 TYR - 11 ARG 12 ALA 13 LEU 14 TYR 15 ASP - 16 TYR 17 LYS 18 LYS 19 GLU 20 ARG - 21 GLU 22 GLU 23 ASP 24 ILE 25 ASP - 26 LEU 27 HIS 28 LEU 29 GLY 30 ASP - 31 ILE 32 LEU 33 THR 34 VAL 35 ASN - 36 LYS 37 GLY 38 SER 39 LEU 40 VAL - 41 ALA 42 LEU 43 GLY 44 PHE 45 SER - 46 ASP 47 GLY 48 GLN 49 GLU 50 ALA - 51 LYS 52 PRO 53 GLU 54 GLU 55 ILE - 56 GLY 57 TRP 58 LEU 59 ASN 60 GLY - 61 TYR 62 ASN 63 GLU 64 THR 65 THR - 66 GLY 67 GLU 68 ARG 69 GLY 70 ASP - 71 PHE 72 PRO 73 GLY 74 THR 75 TYR - 76 VAL 77 GLU 78 TYR 79 ILE 80 GLY - 81 ARG 82 LYS 83 LYS 84 ILE 85 SER - 86 PRO - - stop_ - - _Sequence_homology_query_date 2009-12-19 - _Sequence_homology_query_revised_last_date 2009-12-19 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1PHT "Phosphatidylinositol 3-Kinase P85-Alpha Subunit Sh3 Domain, Residues 1-85" 97.67 85 98.81 100.00 5.25e-41 - PDB 1PKS "Structure Of The Pi3k Sh3 Domain And Analysis Of The Sh3 Family" 91.86 79 98.73 100.00 5.58e-38 - PDB 1PKT "Structure Of The Pi3k Sh3 Domain And Analysis Of The Sh3 Family" 91.86 79 98.73 100.00 5.58e-38 - PDB 1PNJ "Solution Structure And Ligand-Binding Site Of The Sh3 Domain Of The P85alpha Subunit Of Phosphatidylinositol 3- Kinase" 100.00 86 100.00 100.00 1.95e-42 - PDB 2PNI "Solution Structure And Ligand-Binding Site Of The Sh3 Domain Of The P85alpha Subunit Of Phosphatidylinositol 3- Kinase" 100.00 86 100.00 100.00 1.95e-42 - EMBL CAH92731 "hypothetical protein [Pongo abelii]" 97.67 724 98.81 100.00 1.09e-42 - GB AAA79511 "phosphatidylinositol 3-kinase [Bos taurus]" 97.67 724 100.00 100.00 6.97e-43 - GB AAH94795 "Phosphoinositide-3-kinase, regulatory subunit 1 (alpha) [Homo sapiens]" 97.67 724 98.81 100.00 1.14e-42 - GB EAW51312 "phosphoinositide-3-kinase, regulatory subunit 1 (p85 alpha), isoform CRA_b [Homo sapiens]" 97.67 724 98.81 100.00 1.14e-42 - GB EAW51313 "phosphoinositide-3-kinase, regulatory subunit 1 (p85 alpha), isoform CRA_b [Homo sapiens]" 97.67 724 98.81 100.00 1.14e-42 - REF NP_001126593 "phosphoinositide-3-kinase, regulatory subunit 1 (alpha) [Pongo abelii]" 97.67 724 98.81 100.00 1.09e-42 - REF NP_777000 "phosphoinositide-3-kinase, regulatory subunit 1 (alpha) [Bos taurus]" 97.67 724 100.00 100.00 6.97e-43 - REF NP_852664 "phosphoinositide-3-kinase, regulatory subunit 1 (alpha) isoform 1 [Homo sapiens]" 97.67 724 98.81 100.00 1.14e-42 - REF XP_001089423 "PREDICTED: phosphoinositide-3-kinase, regulatory subunit 1 (p85 alpha) isoform 4 [Macaca mulatta]" 97.67 724 98.81 100.00 1.33e-42 - REF XP_001161374 "PREDICTED: phosphoinositide-3-kinase, regulatory subunit, polypeptide 1 isoform 3 [Pan troglodytes]" 97.67 718 98.81 100.00 1.65e-42 - SP P23727 "RecName: Full=Phosphatidylinositol 3-kinase regulatory subunit alpha; AltName: Full=PI3-kinase p85 subunit alpha; AltName: Full=PtdIns-3-kinase p85-alpha; Short=PI3K" 97.67 724 100.00 100.00 6.97e-43 - SP P27986 "RecName: Full=Phosphatidylinositol 3-kinase regulatory subunit alpha; AltName: Full=PI3-kinase p85 subunit alpha; AltName: Full=PtdIns-3-kinase p85-alpha; Short=PI3K" 97.67 724 98.81 100.00 1.14e-42 - SP Q5R685 "RecName: Full=Phosphatidylinositol 3-kinase regulatory subunit alpha; AltName: Full=PI3-kinase p85 subunit alpha; AltName: Full=PtdIns-3-kinase p85-alpha; Short=PI3K" 97.67 724 98.81 100.00 1.09e-42 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $PI3-SH3 cow 9913 Eukaryota Metazoa Bos taurus - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Variant - _Vector_name - - $PI3-SH3 'recombinant technology' . Escherichia coli BL21 DE3 pLysS - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type 'fibrous protein' - _Details 'Amyloid fibrils grown at pH 2.0' - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $PI3-SH3 8 mg '[U-13C; U-15N]' - - stop_ - -save_ - - -save_sample_2 - _Saveframe_category sample - - _Sample_type 'fibrous protein' - _Details 'Amyloid fibrils grown at pH 2.0' - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $PI3-SH3 8 mg '[2-13C Glycerol; U-15N]' - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_NMRPipe - _Saveframe_category software - - _Name NMRPipe - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . - - stop_ - - loop_ - _Task - - processing - - stop_ - - _Details . - -save_ - - -save_SPARKY - _Saveframe_category software - - _Name SPARKY - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - Goddard . . - - stop_ - - loop_ - _Task - - 'data analysis' - - stop_ - - _Details . - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Ruben/MIT - _Model Custom - _Field_strength 750 - _Details . - -save_ - - -save_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Ruben/MIT - _Model Custom - _Field_strength 700 - _Details . - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_2D_TEDOR-1_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D TEDOR-1' - _Sample_label $sample_2 - -save_ - - -save_2D_TEDOR-2_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D TEDOR-2' - _Sample_label $sample_2 - -save_ - - -save_2D_BASE_RFDR-3_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D BASE RFDR-3' - _Sample_label $sample_2 - -save_ - - -save_2D_RFDR-2_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D RFDR-2' - _Sample_label $sample_2 - -save_ - - -save_2D_CMAR_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D CMAR' - _Sample_label $sample_1 - -save_ - - -save_2D_NCACX_6 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D NCACX' - _Sample_label $sample_1 - -save_ - - -save_2D_NCOCX_7 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D NCOCX' - _Sample_label $sample_1 - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 283 . K - pH 2.0 . pH - pressure 1 . atm - 'ionic strength' 0.05 . M - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details 'Referencing according to Morcombe and Zilm, J Magn Reson 162, 479 (2003)' - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - Adamantane C 13 'methylene carbon' ppm 40.48 external direct . . . 1.000000000 - Adamantane N 15 'methylene carbon' ppm 40.48 external indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# The values other than 1 are used for those atoms with different # -# chemical shifts that cannot be assigned to stereospecific atoms # -# or to specific residues or chains. # -# # -# Index Value Definition # -# # -# 1 Unique (including isolated methyl protons, # -# geminal atoms, and geminal methyl # -# groups with identical chemical shifts) # -# (e.g. ILE HD11, HD12, HD13 protons) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups (e.g. ASP HB2 and HB3 # -# protons, LEU CD1 and CD2 carbons, or # -# LEU HD11, HD12, HD13 and HD21, HD22, # -# HD23 methyl protons) # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. TYR HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. LYS HG and # -# HD protons or TRP HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # -# 6 Intermolecular ambiguities (e.g. ASP 31 CA # -# in monomer 1 and ASP 31 CA in monomer 2 # -# of an asymmetrical homodimer, duplex # -# DNA assignments, or other assignments # -# that may apply to atoms in one or more # -# molecule in the molecular assembly) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Software_label - - $SPARKY - - stop_ - - loop_ - _Experiment_label - - '2D TEDOR-1' - '2D TEDOR-2' - '2D BASE RFDR-3' - '2D RFDR-2' - '2D CMAR' - '2D NCACX' - '2D NCOCX' - - stop_ - - loop_ - _Sample_label - - $sample_2 - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name 'PI3-SH3 subunits' - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 GLY C C 170.70 . 1 - 2 1 GLY CA C 44.46 . 1 - 3 1 GLY N N 30.75 . 1 - 4 2 SER C C 170.94 . 1 - 5 2 SER CA C 59.44 . 1 - 6 2 SER CB C 67.43 . 1 - 7 2 SER N N 120.49 . 1 - 8 3 MET C C 175.04 . 1 - 9 3 MET CA C 55.27 . 1 - 10 3 MET CB C 39.63 . 1 - 11 3 MET CE C 19.86 . 1 - 12 3 MET CG C 33.47 . 1 - 13 3 MET N N 119.02 . 1 - 14 4 SER C C 173.24 . 1 - 15 4 SER CA C 57.61 . 1 - 16 4 SER CB C 65.74 . 1 - 17 4 SER N N 123.32 . 1 - 18 5 ALA C C 176.47 . 1 - 19 5 ALA CA C 51.62 . 1 - 20 5 ALA CB C 22.73 . 1 - 21 5 ALA N N 127.17 . 1 - 22 6 GLU C C 176.32 . 1 - 23 6 GLU CA C 54.84 . 1 - 24 6 GLU CD C 179.10 . 1 - 25 6 GLU N N 120.31 . 1 - 26 7 GLY C C 171.99 . 1 - 27 7 GLY CA C 47.57 . 1 - 28 7 GLY N N 109.77 . 1 - 29 8 TYR CA C 57.12 . 1 - 30 8 TYR CG C 131.30 . 1 - 31 8 TYR N N 111.79 . 1 - 32 9 GLN CA C 53.51 . 1 - 33 10 TYR CA C 55.52 . 1 - 34 10 TYR CG C 128.40 . 1 - 35 10 TYR N N 111.04 . 1 - 36 11 ARG CA C 55.64 . 1 - 37 11 ARG CB C 34.32 . 1 - 38 11 ARG CD C 45.15 . 1 - 39 12 ALA C C 175.53 . 1 - 40 12 ALA CA C 51.53 . 1 - 41 12 ALA CB C 22.80 . 1 - 42 12 ALA N N 126.51 . 1 - 43 13 LEU C C 174.02 . 1 - 44 13 LEU CA C 55.48 . 1 - 45 13 LEU CB C 46.81 . 1 - 46 13 LEU CD1 C 27.36 . 2 - 47 13 LEU CD2 C 26.36 . 2 - 48 13 LEU CG C 29.68 . 1 - 49 13 LEU N N 125.30 . 1 - 50 14 TYR CA C 58.23 . 1 - 51 14 TYR CG C 131.52 . 1 - 52 14 TYR N N 127.68 . 1 - 53 15 ASP C C 173.40 . 1 - 54 15 ASP CA C 52.34 . 1 - 55 15 ASP CB C 42.12 . 1 - 56 15 ASP CG C 178.50 . 1 - 57 16 TYR CA C 58.04 . 1 - 58 16 TYR CG C 129.20 . 1 - 59 16 TYR N N 126.44 . 1 - 60 17 LYS C C 174.50 . 1 - 61 17 LYS CA C 56.05 . 1 - 62 17 LYS CB C 37.36 . 1 - 63 17 LYS CD C 30.78 . 1 - 64 17 LYS CE C 43.21 . 1 - 65 17 LYS CG C 26.52 . 1 - 66 17 LYS N N 129.44 . 1 - 67 17 LYS NZ N 34.31 . 1 - 68 18 LYS CA C 56.09 . 1 - 69 18 LYS CB C 37.00 . 1 - 70 18 LYS CD C 31.04 . 1 - 71 18 LYS CE C 43.67 . 1 - 72 18 LYS CG C 26.91 . 1 - 73 18 LYS N N 124.74 . 1 - 74 18 LYS NZ N 36.56 . 1 - 75 25 ASP C C 174.80 . 1 - 76 25 ASP CA C 53.34 . 1 - 77 25 ASP CB C 42.85 . 1 - 78 25 ASP CG C 177.80 . 1 - 79 26 LEU C C 176.86 . 1 - 80 26 LEU CB C 46.13 . 1 - 81 26 LEU CG C 29.86 . 1 - 82 27 HIS CA C 56.74 . 1 - 83 27 HIS CG C 132.14 . 1 - 84 27 HIS N N 122.44 . 1 - 85 28 LEU C C 175.58 . 1 - 86 28 LEU CA C 54.90 . 1 - 87 28 LEU CB C 45.95 . 1 - 88 28 LEU CG C 30.74 . 1 - 89 28 LEU N N 123.83 . 1 - 90 29 GLY C C 174.60 . 1 - 91 29 GLY CA C 45.21 . 1 - 92 29 GLY N N 107.35 . 1 - 93 30 ASP C C 173.90 . 1 - 94 30 ASP CA C 53.16 . 1 - 95 30 ASP CB C 41.25 . 1 - 96 30 ASP CG C 177.60 . 1 - 97 30 ASP N N 125.64 . 1 - 98 31 ILE C C 174.90 . 1 - 99 31 ILE CA C 62.22 . 1 - 100 31 ILE CB C 42.10 . 1 - 101 31 ILE CD1 C 14.28 . . - 102 31 ILE CG1 C 28.85 . 1 - 103 31 ILE CG2 C 19.25 . 1 - 104 31 ILE N N 124.84 . 1 - 105 32 LEU C C 176.78 . 1 - 106 32 LEU CA C 55.14 . 1 - 107 32 LEU CB C 46.58 . 1 - 108 32 LEU CG C 29.44 . 1 - 109 32 LEU N N 121.94 . 1 - 110 33 THR C C 173.00 . 1 - 111 33 THR CA C 62.84 . 1 - 112 33 THR CB C 71.67 . 1 - 113 33 THR CG2 C 24.57 . . - 114 33 THR N N 124.21 . 1 - 115 34 VAL C C 173.17 . 1 - 116 34 VAL CA C 62.35 . 1 - 117 34 VAL CB C 35.58 . 1 - 118 34 VAL CG1 C 21.99 . 2 - 119 34 VAL CG2 C 21.27 . 2 - 120 34 VAL N N 127.01 . 1 - 121 35 ASN C C 173.80 . 1 - 122 35 ASN CA C 52.83 . 1 - 123 35 ASN CB C 41.24 . 1 - 124 35 ASN CG C 175.70 . 1 - 125 35 ASN N N 121.64 . 1 - 126 36 LYS CA C 54.84 . 1 - 127 36 LYS N N 121.64 . 1 - 128 37 GLY CA C 44.92 . 1 - 129 37 GLY N N 107.61 . 1 - 130 38 SER C C 174.86 . 1 - 131 38 SER CA C 57.02 . 1 - 132 38 SER CB C 67.53 . 1 - 133 38 SER N N 111.44 . 1 - 134 39 LEU C C 176.19 . 1 - 135 39 LEU CA C 56.61 . 1 - 136 39 LEU CB C 44.53 . 1 - 137 39 LEU CD1 C 30.62 . 2 - 138 39 LEU CD2 C 28.92 . 2 - 139 39 LEU CG C 25.45 . 1 - 140 39 LEU N N 110.85 . 1 - 141 40 VAL C C 175.49 . 1 - 142 40 VAL CA C 63.02 . 1 - 143 40 VAL CB C 35.04 . 1 - 144 40 VAL CG1 C 22.97 . 2 - 145 40 VAL CG2 C 21.53 . 2 - 146 40 VAL N N 120.12 . 1 - 147 41 ALA C C 174.35 . 1 - 148 41 ALA CA C 51.11 . 1 - 149 41 ALA CB C 24.24 . 1 - 150 41 ALA N N 124.21 . 1 - 151 42 LEU C C 176.61 . 1 - 152 42 LEU CA C 58.18 . 1 - 153 42 LEU CB C 44.45 . 1 - 154 42 LEU CD1 C 28.44 . 2 - 155 42 LEU CD2 C 25.09 . 2 - 156 42 LEU CG C 32.54 . 1 - 157 42 LEU N N 128.14 . 1 - 158 43 GLY C C 174.61 . 1 - 159 43 GLY CA C 45.17 . 1 - 160 43 GLY N N 106.06 . 1 - 161 44 PHE CA C 54.41 . 1 - 162 44 PHE CB C 41.38 . 1 - 163 44 PHE CG C 139.95 . 1 - 164 44 PHE N N 120.33 . 1 - 165 45 SER C C 177.06 . 1 - 166 45 SER CA C 59.97 . 1 - 167 45 SER CB C 62.47 . 1 - 168 45 SER N N 110.58 . 1 - 169 46 ASP C C 173.33 . 1 - 170 46 ASP CA C 52.24 . 1 - 171 46 ASP CB C 39.77 . 1 - 172 46 ASP CG C 179.90 . 1 - 173 46 ASP N N 116.78 . 1 - 174 47 GLY C C 171.33 . 1 - 175 47 GLY CA C 46.63 . 1 - 176 47 GLY N N 105.58 . 1 - 177 48 GLN C C 175.65 . 1 - 178 48 GLN CA C 57.73 . 1 - 179 48 GLN CB C 28.63 . 1 - 180 48 GLN N N 126.33 . 1 - 181 49 GLU C C 176.38 . 1 - 182 49 GLU CA C 53.58 . 1 - 183 49 GLU CB C 35.64 . 1 - 184 49 GLU CD C 179.99 . 1 - 185 49 GLU CG C 33.19 . 1 - 186 49 GLU N N 114.13 . 1 - 187 50 ALA C C 176.80 . 1 - 188 50 ALA CA C 51.68 . 1 - 189 50 ALA CB C 26.10 . 1 - 190 50 ALA N N 117.94 . 1 - 191 51 LYS C C 171.78 . 1 - 192 51 LYS CA C 54.81 . 1 - 193 51 LYS CB C 38.70 . 1 - 194 51 LYS CD C 31.35 . 1 - 195 51 LYS CE C 43.42 . 1 - 196 51 LYS CG C 26.68 . 1 - 197 51 LYS N N 121.63 . 1 - 198 51 LYS NZ N 36.47 . 1 - 199 52 PRO C C 176.76 . 1 - 200 52 PRO CA C 62.03 . 1 - 201 52 PRO CB C 34.29 . 1 - 202 52 PRO CD C 48.99 . 1 - 203 52 PRO CG C 28.99 . 1 - 204 52 PRO N N 135.75 . 1 - 205 53 GLU C C 175.19 . 1 - 206 53 GLU CA C 55.05 . 1 - 207 53 GLU CB C 33.44 . 1 - 208 53 GLU CD C 179.86 . 1 - 209 53 GLU N N 120.71 . 1 - 210 54 GLU C C 174.97 . 1 - 211 54 GLU CA C 55.85 . 1 - 212 54 GLU CB C 33.37 . 1 - 213 54 GLU N N 119.06 . 1 - 214 55 ILE C C 177.02 . 1 - 215 55 ILE CA C 59.76 . 1 - 216 55 ILE CB C 42.87 . 1 - 217 55 ILE CD1 C 14.35 . . - 218 55 ILE CG1 C 28.56 . 1 - 219 55 ILE CG2 C 18.48 . 1 - 220 55 ILE N N 122.09 . 1 - 221 56 GLY C C 171.45 . 1 - 222 56 GLY CA C 50.19 . 1 - 223 56 GLY N N 114.20 . 1 - 224 57 TRP CA C 56.53 . 1 - 225 57 TRP CB C 40.87 . 1 - 226 57 TRP CG C 111.77 . 1 - 227 57 TRP N N 122.76 . 1 - 228 58 LEU C C 176.08 . 1 - 229 58 LEU CA C 55.06 . 1 - 230 58 LEU CB C 45.41 . 1 - 231 58 LEU CD1 C 27.99 . 2 - 232 58 LEU CD2 C 24.57 . 2 - 233 58 LEU CG C 31.08 . 1 - 234 58 LEU N N 132.44 . 1 - 235 59 ASN C C 173.23 . 1 - 236 59 ASN CA C 53.27 . 1 - 237 59 ASN CB C 39.69 . 1 - 238 59 ASN N N 109.50 . 1 - 239 60 GLY C C 169.81 . 1 - 240 60 GLY CA C 46.13 . 1 - 241 60 GLY N N 109.22 . 1 - 242 61 TYR CA C 56.58 . 1 - 243 61 TYR CB C 38.30 . 1 - 244 61 TYR CG C 130.13 . 1 - 245 61 TYR N N 109.65 . 1 - 246 62 ASN CA C 53.22 . 1 - 247 62 ASN CB C 41.54 . 1 - 248 62 ASN N N 128.14 . 1 - 249 63 GLU CA C 55.13 . 1 - 250 64 THR C C 175.29 . 1 - 251 64 THR CA C 61.55 . 1 - 252 64 THR CB C 72.11 . 1 - 253 64 THR CG2 C 22.85 . . - 254 64 THR N N 123.39 . 1 - 255 65 THR C C 176.14 . 1 - 256 65 THR CA C 62.84 . 1 - 257 65 THR CB C 71.35 . 1 - 258 65 THR CG2 C 22.95 . . - 259 65 THR N N 123.14 . 1 - 260 66 GLY C C 171.55 . 1 - 261 66 GLY CA C 45.93 . 1 - 262 66 GLY N N 109.16 . 1 - 263 67 GLU C C 175.80 . 1 - 264 67 GLU CA C 56.12 . 1 - 265 68 ARG C C 175.95 . 1 - 266 68 ARG CA C 58.90 . 1 - 267 68 ARG CB C 34.24 . 1 - 268 68 ARG CD C 41.05 . 1 - 269 68 ARG CG C 28.96 . 1 - 270 68 ARG N N 113.48 . 1 - 271 69 GLY C C 175.79 . 1 - 272 69 GLY CA C 49.79 . 1 - 273 69 GLY N N 110.14 . 1 - 274 70 ASP C C 174.70 . 1 - 275 70 ASP CA C 53.21 . 1 - 276 71 PHE CA C 55.82 . 1 - 277 71 PHE CB C 41.25 . 1 - 278 71 PHE CG C 140.88 . 1 - 279 71 PHE N N 122.39 . 1 - 280 72 PRO C C 178.62 . 1 - 281 72 PRO CA C 63.27 . 1 - 282 72 PRO CB C 32.24 . 1 - 283 72 PRO CD C 49.25 . 1 - 284 72 PRO CG C 28.60 . 1 - 285 72 PRO N N 137.76 . 1 - 286 73 GLY C C 171.66 . 1 - 287 73 GLY CA C 49.51 . 1 - 288 73 GLY N N 114.16 . 1 - 289 74 THR CA C 61.74 . 1 - 290 74 THR CB C 74.31 . 1 - 291 74 THR CG2 C 27.62 . . - 292 74 THR N N 122.34 . 1 - 293 75 TYR CA C 58.09 . 1 - 294 75 TYR CB C 40.58 . 1 - 295 75 TYR CG C 129.87 . 1 - 296 75 TYR N N 126.49 . 1 - 297 76 VAL C C 174.57 . 1 - 298 76 VAL CA C 61.99 . 1 - 299 76 VAL CB C 37.22 . 1 - 300 76 VAL CG1 C 25.32 . 2 - 301 76 VAL CG2 C 21.06 . 2 - 302 76 VAL N N 115.40 . 1 - 303 77 GLU CA C 54.95 . 1 - 304 77 GLU CD C 179.10 . 1 - 305 78 TYR CA C 55.64 . 1 - 306 78 TYR CG C 129.40 . 1 - 307 78 TYR N N 112.34 . 1 - 308 79 ILE C C 176.30 . 1 - 309 80 GLY CA C 49.95 . 1 - 310 80 GLY N N 114.34 . 1 - 311 86 PRO CA C 65.43 . 1 - 312 86 PRO CB C 32.52 . 1 - 313 86 PRO CD C 49.61 . 1 - 314 86 PRO CG C 27.82 . 1 - 315 86 PRO N N 136.48 . 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr16464.str.corr b/train_model/shifts/bmr16464.str.corr deleted file mode 100644 index 09b2d3b..0000000 --- a/train_model/shifts/bmr16464.str.corr +++ /dev/null @@ -1,2668 +0,0 @@ -data_16464 - -#Corrected using PDB structure: 1PHP_ -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 22 F CA 51.58 57.31 -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 18 C CB 27.67 34.03 -#319 M CB 37.83 32.42 -# -#After reference correction, the following residues still -#have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -#296 G C 182.28 172.94 -#394 K C 181.71 176.44 -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -#170 L N 128.92 118.40 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -#150 H H 10.63 8.13 -#170 L H 10.53 8.20 -#330 G H 11.57 8.66 -#350 G H 6.67 9.15 -#352 D H 10.70 7.95 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A 0.40 0.76 0.22 -0.34 0.17 -# -#bmr16464.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr16464.str file): -#HA CA CB CO N HN -#N/A +0.58 +0.58 +0.22 -0.34 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A +/-0.09 +/-0.10 +/-0.08 +/-0.18 +/-0.04 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A 0.964 0.993 0.791 0.866 0.604 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A 0.871 0.878 0.796 1.667 0.377 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Structural tightening and interdomain communication in the catalytic cycle of phosphoglycerate kinase -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Marston James P. Mr - 2 Cliff Matthew J. Mr - 3 Reed Michelle A.C. Ms - 4 Blackburn 'G. Michael' . Mr - 5 Hounslow Andrea M. Mrs - 6 Craven 'C. Jeremy' . Mr - 7 Waltho Jonathan P. Mr - - stop_ - - _BMRB_accession_number 16464 - _BMRB_flat_file_name bmr16464.str - _Entry_type new - _Submission_date 2009-08-21 - _Accession_date 2009-08-21 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details . - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 363 - '13C chemical shifts' 1049 - '15N chemical shifts' 363 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2009-12-11 original author . - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_citation_1 - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title 'Structural Tightening and Interdomain Communication in the Catalytic Cycle of Phosphoglycerate Kinase.' - _Citation_status published - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID 19944703 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Marston James P. . - 2 Cliff Matthew J. . - 3 Reed Michelle A.C. . - 4 Blackburn 'G. Michael' . . - 5 Hounslow Andrea M. . - 6 Craven 'C. Jeremy' . . - 7 Waltho Jonathan P. . - - stop_ - - _Journal_abbreviation 'J. Mol. Biol.' - _Journal_name_full 'Journal of molecular biology' - _Journal_volume . - _Journal_issue . - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first . - _Page_last . - _Year 2009 - _Details . - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name alf4-tsa-PGK - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - PGK $PGK - 'Adenosine Diphosphate' $ADP - 'Magnesium(+2) cation' $MG - '3-Phosphoglyceric acid' $3PG - 'Tetrafluoroaluminate ion' $ALF - - stop_ - - _System_molecular_weight . - _System_physical_state native - _System_oligomer_state ? - _System_paramagnetic no - _System_thiol_state . - _Database_query_date . - _Details . - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_PGK - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common PGK - _Molecular_mass . - _Mol_thiol_state unknown - _Details . - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 394 - _Mol_residue_sequence -; -MNKKTIRDVDVRGKRVFCRV -DFNVPMEQGAITDDTRIRAA -LPTIRYLIEHGAKVILASHL -GRPKGKVVEELRLDAVAKRL -GELLERPVAKTNEAVGDEVK -AAVDRLNEGDVLLLENVRFY -PGEEKNDPELAKAFAELADL -YVNDAFGAAHRAHASTEGIA -HYLPAVAGFLMEKELEVLGK -ALSNPDRPFTAIIGGAKVKD -KIGVIDNLLEKVDNLIIGGG -LAYTFVKALGHDVGKSLLEE -DKIELAKSFMEKAKEKGVRF -YMPVDVVVADRFANDANTKV -VPIDAIPADYSALDIGPKTR -ELYRDVIRESKLVVWNGPMG -VFEMDAFAHGTKAIAEALAE -ALDTYSVIGGGDSAAAVEKF -GLADKMDHISTGGGASLEFM -EGKQLPGVVALEDK -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 ASN 3 LYS 4 LYS 5 THR - 6 ILE 7 ARG 8 ASP 9 VAL 10 ASP - 11 VAL 12 ARG 13 GLY 14 LYS 15 ARG - 16 VAL 17 PHE 18 CYS 19 ARG 20 VAL - 21 ASP 22 PHE 23 ASN 24 VAL 25 PRO - 26 MET 27 GLU 28 GLN 29 GLY 30 ALA - 31 ILE 32 THR 33 ASP 34 ASP 35 THR - 36 ARG 37 ILE 38 ARG 39 ALA 40 ALA - 41 LEU 42 PRO 43 THR 44 ILE 45 ARG - 46 TYR 47 LEU 48 ILE 49 GLU 50 HIS - 51 GLY 52 ALA 53 LYS 54 VAL 55 ILE - 56 LEU 57 ALA 58 SER 59 HIS 60 LEU - 61 GLY 62 ARG 63 PRO 64 LYS 65 GLY - 66 LYS 67 VAL 68 VAL 69 GLU 70 GLU - 71 LEU 72 ARG 73 LEU 74 ASP 75 ALA - 76 VAL 77 ALA 78 LYS 79 ARG 80 LEU - 81 GLY 82 GLU 83 LEU 84 LEU 85 GLU - 86 ARG 87 PRO 88 VAL 89 ALA 90 LYS - 91 THR 92 ASN 93 GLU 94 ALA 95 VAL - 96 GLY 97 ASP 98 GLU 99 VAL 100 LYS - 101 ALA 102 ALA 103 VAL 104 ASP 105 ARG - 106 LEU 107 ASN 108 GLU 109 GLY 110 ASP - 111 VAL 112 LEU 113 LEU 114 LEU 115 GLU - 116 ASN 117 VAL 118 ARG 119 PHE 120 TYR - 121 PRO 122 GLY 123 GLU 124 GLU 125 LYS - 126 ASN 127 ASP 128 PRO 129 GLU 130 LEU - 131 ALA 132 LYS 133 ALA 134 PHE 135 ALA - 136 GLU 137 LEU 138 ALA 139 ASP 140 LEU - 141 TYR 142 VAL 143 ASN 144 ASP 145 ALA - 146 PHE 147 GLY 148 ALA 149 ALA 150 HIS - 151 ARG 152 ALA 153 HIS 154 ALA 155 SER - 156 THR 157 GLU 158 GLY 159 ILE 160 ALA - 161 HIS 162 TYR 163 LEU 164 PRO 165 ALA - 166 VAL 167 ALA 168 GLY 169 PHE 170 LEU - 171 MET 172 GLU 173 LYS 174 GLU 175 LEU - 176 GLU 177 VAL 178 LEU 179 GLY 180 LYS - 181 ALA 182 LEU 183 SER 184 ASN 185 PRO - 186 ASP 187 ARG 188 PRO 189 PHE 190 THR - 191 ALA 192 ILE 193 ILE 194 GLY 195 GLY - 196 ALA 197 LYS 198 VAL 199 LYS 200 ASP - 201 LYS 202 ILE 203 GLY 204 VAL 205 ILE - 206 ASP 207 ASN 208 LEU 209 LEU 210 GLU - 211 LYS 212 VAL 213 ASP 214 ASN 215 LEU - 216 ILE 217 ILE 218 GLY 219 GLY 220 GLY - 221 LEU 222 ALA 223 TYR 224 THR 225 PHE - 226 VAL 227 LYS 228 ALA 229 LEU 230 GLY - 231 HIS 232 ASP 233 VAL 234 GLY 235 LYS - 236 SER 237 LEU 238 LEU 239 GLU 240 GLU - 241 ASP 242 LYS 243 ILE 244 GLU 245 LEU - 246 ALA 247 LYS 248 SER 249 PHE 250 MET - 251 GLU 252 LYS 253 ALA 254 LYS 255 GLU - 256 LYS 257 GLY 258 VAL 259 ARG 260 PHE - 261 TYR 262 MET 263 PRO 264 VAL 265 ASP - 266 VAL 267 VAL 268 VAL 269 ALA 270 ASP - 271 ARG 272 PHE 273 ALA 274 ASN 275 ASP - 276 ALA 277 ASN 278 THR 279 LYS 280 VAL - 281 VAL 282 PRO 283 ILE 284 ASP 285 ALA - 286 ILE 287 PRO 288 ALA 289 ASP 290 TYR - 291 SER 292 ALA 293 LEU 294 ASP 295 ILE - 296 GLY 297 PRO 298 LYS 299 THR 300 ARG - 301 GLU 302 LEU 303 TYR 304 ARG 305 ASP - 306 VAL 307 ILE 308 ARG 309 GLU 310 SER - 311 LYS 312 LEU 313 VAL 314 VAL 315 TRP - 316 ASN 317 GLY 318 PRO 319 MET 320 GLY - 321 VAL 322 PHE 323 GLU 324 MET 325 ASP - 326 ALA 327 PHE 328 ALA 329 HIS 330 GLY - 331 THR 332 LYS 333 ALA 334 ILE 335 ALA - 336 GLU 337 ALA 338 LEU 339 ALA 340 GLU - 341 ALA 342 LEU 343 ASP 344 THR 345 TYR - 346 SER 347 VAL 348 ILE 349 GLY 350 GLY - 351 GLY 352 ASP 353 SER 354 ALA 355 ALA - 356 ALA 357 VAL 358 GLU 359 LYS 360 PHE - 361 GLY 362 LEU 363 ALA 364 ASP 365 LYS - 366 MET 367 ASP 368 HIS 369 ILE 370 SER - 371 THR 372 GLY 373 GLY 374 GLY 375 ALA - 376 SER 377 LEU 378 GLU 379 PHE 380 MET - 381 GLU 382 GLY 383 LYS 384 GLN 385 LEU - 386 PRO 387 GLY 388 VAL 389 VAL 390 ALA - 391 LEU 392 GLU 393 ASP 394 LYS - - stop_ - - _Sequence_homology_query_date 2009-12-12 - _Sequence_homology_query_revised_last_date 2009-12-12 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - BMRB 16447 PGK 100.00 394 100.00 100.00 0.00e+00 - BMRB 16451 PGK 100.00 394 100.00 100.00 0.00e+00 - PDB 1PHP "Structure Of The Adp Complex Of The 3-Phosphoglycerate Kinase From Bacillus Stearothermophilus At 1.65 Angstroms" 100.00 394 99.75 100.00 0.00e+00 - EMBL CAA41093 "3-phosphoglycerate kinase [Geobacillus stearothermophilus]" 100.00 394 99.75 100.00 0.00e+00 - SP P18912 "RecName: Full=Phosphoglycerate kinase" 100.00 394 99.75 100.00 0.00e+00 - - stop_ - -save_ - - - ############# - # Ligands # - ############# - -save_ADP - _Saveframe_category ligand - - _Mol_type non-polymer - _Name_common "ADP (ADENOSINE-5'-DIPHOSPHATE)" - _BMRB_code . - _PDB_code ADP - _Molecular_mass 427.201 - _Mol_charge 0 - _Mol_paramagnetic no - _Mol_aromatic yes - _Details -; -Information obtained from PDB's Chemical Component Dictionary -at http://wwpdb-remediation.rutgers.edu/downloads.html -Downloaded on Tue Jun 9 12:50:05 2009 -; - - loop_ - _Atom_name - _PDB_atom_name - _Atom_type - _Atom_chirality - _Atom_charge - _Atom_oxidation_number - _Atom_unpaired_electrons - - PB PB P . 0 . ? - O1B O1B O . 0 . ? - O2B O2B O . 0 . ? - O3B O3B O . 0 . ? - PA PA P . 0 . ? - O1A O1A O . 0 . ? - O2A O2A O . 0 . ? - O3A O3A O . 0 . ? - O5' O5' O . 0 . ? - C5' C5' C . 0 . ? - C4' C4' C . 0 . ? - O4' O4' O . 0 . ? - C3' C3' C . 0 . ? - O3' O3' O . 0 . ? - C2' C2' C . 0 . ? - O2' O2' O . 0 . ? - C1' C1' C . 0 . ? - N9 N9 N . 0 . ? - C8 C8 C . 0 . ? - N7 N7 N . 0 . ? - C5 C5 C . 0 . ? - C6 C6 C . 0 . ? - N6 N6 N . 0 . ? - N1 N1 N . 0 . ? - C2 C2 C . 0 . ? - N3 N3 N . 0 . ? - C4 C4 C . 0 . ? - HOB2 HOB2 H . 0 . ? - HOB3 HOB3 H . 0 . ? - HOA2 HOA2 H . 0 . ? - H5'1 H5'1 H . 0 . ? - H5'2 H5'2 H . 0 . ? - H4' H4' H . 0 . ? - H3' H3' H . 0 . ? - HO3' HO3' H . 0 . ? - H2' H2' H . 0 . ? - HO2' HO2' H . 0 . ? - H1' H1' H . 0 . ? - H8 H8 H . 0 . ? - HN61 HN61 H . 0 . ? - HN62 HN62 H . 0 . ? - H2 H2 H . 0 . ? - - stop_ - - loop_ - _Bond_order - _Bond_atom_one_atom_name - _Bond_atom_two_atom_name - _PDB_bond_atom_one_atom_name - _PDB_bond_atom_two_atom_name - - DOUB PB O1B PB O1B - SING PB O2B PB O2B - SING PB O3B PB O3B - SING PB O3A PB O3A - SING O2B HOB2 O2B HOB2 - SING O3B HOB3 O3B HOB3 - DOUB PA O1A PA O1A - SING PA O2A PA O2A - SING PA O3A PA O3A - SING PA O5' PA O5' - SING O2A HOA2 O2A HOA2 - SING O5' C5' O5' C5' - SING C5' C4' C5' C4' - SING C5' H5'1 C5' H5'1 - SING C5' H5'2 C5' H5'2 - SING C4' O4' C4' O4' - SING C4' C3' C4' C3' - SING C4' H4' C4' H4' - SING O4' C1' O4' C1' - SING C3' O3' C3' O3' - SING C3' C2' C3' C2' - SING C3' H3' C3' H3' - SING O3' HO3' O3' HO3' - SING C2' O2' C2' O2' - SING C2' C1' C2' C1' - SING C2' H2' C2' H2' - SING O2' HO2' O2' HO2' - SING C1' N9 C1' N9 - SING C1' H1' C1' H1' - SING N9 C8 N9 C8 - SING N9 C4 N9 C4 - DOUB C8 N7 C8 N7 - SING C8 H8 C8 H8 - SING N7 C5 N7 C5 - SING C5 C6 C5 C6 - DOUB C5 C4 C5 C4 - SING C6 N6 C6 N6 - DOUB C6 N1 C6 N1 - SING N6 HN61 N6 HN61 - SING N6 HN62 N6 HN62 - SING N1 C2 N1 C2 - DOUB C2 N3 C2 N3 - SING C2 H2 C2 H2 - SING N3 C4 N3 C4 - - stop_ - - _Mol_thiol_state 'not present' - _Sequence_homology_query_date . - -save_ - - -save_MG - _Saveframe_category ligand - - _Mol_type non-polymer - _Name_common "MG (MAGNESIUM ION)" - _BMRB_code . - _PDB_code MG - _Molecular_mass 24.305 - _Mol_charge 2 - _Mol_paramagnetic no - _Mol_aromatic no - _Details -; -Information obtained from PDB's Chemical Component Dictionary -at http://wwpdb-remediation.rutgers.edu/downloads.html -Downloaded on Tue Jun 9 15:08:25 2009 -; - - loop_ - _Atom_name - _PDB_atom_name - _Atom_type - _Atom_chirality - _Atom_charge - _Atom_oxidation_number - _Atom_unpaired_electrons - - MG MG MG . 2 . ? - - stop_ - - _Mol_thiol_state 'not present' - _Sequence_homology_query_date . - -save_ - - -save_3PG - _Saveframe_category ligand - - _Mol_type non-polymer - _Name_common "3PG (3-PHOSPHOGLYCERIC ACID)" - _BMRB_code . - _PDB_code 3PG - _Molecular_mass 186.057 - _Mol_charge 0 - _Mol_paramagnetic no - _Mol_aromatic no - _Details -; -Information obtained from PDB's Chemical Component Dictionary -at http://wwpdb-remediation.rutgers.edu/downloads.html -Downloaded on Tue Jun 9 12:21:36 2009 -; - - loop_ - _Atom_name - _PDB_atom_name - _Atom_type - _Atom_chirality - _Atom_charge - _Atom_oxidation_number - _Atom_unpaired_electrons - - C1 C1 C . 0 . ? - O1 O1 O . 0 . ? - O2 O2 O . 0 . ? - C2 C2 C . 0 . ? - O3 O3 O . 0 . ? - C3 C3 C . 0 . ? - O1P O1P O . 0 . ? - P P P . 0 . ? - O2P O2P O . 0 . ? - O3P O3P O . 0 . ? - O4P O4P O . 0 . ? - HO2 HO2 H . 0 . ? - H2 H2 H . 0 . ? - HO3 HO3 H . 0 . ? - H31 H31 H . 0 . ? - H32 H32 H . 0 . ? - HOP3 HOP3 H . 0 . ? - HOP4 HOP4 H . 0 . ? - - stop_ - - loop_ - _Bond_order - _Bond_atom_one_atom_name - _Bond_atom_two_atom_name - _PDB_bond_atom_one_atom_name - _PDB_bond_atom_two_atom_name - - DOUB C1 O1 C1 O1 - SING C1 O2 C1 O2 - SING C1 C2 C1 C2 - SING O2 HO2 O2 HO2 - SING C2 O3 C2 O3 - SING C2 C3 C2 C3 - SING C2 H2 C2 H2 - SING O3 HO3 O3 HO3 - SING C3 O1P C3 O1P - SING C3 H31 C3 H31 - SING C3 H32 C3 H32 - SING O1P P O1P P - DOUB P O2P P O2P - SING P O3P P O3P - SING P O4P P O4P - SING O3P HOP3 O3P HOP3 - SING O4P HOP4 O4P HOP4 - - stop_ - - _Mol_thiol_state 'not present' - _Sequence_homology_query_date . - -save_ - - -save_ALF - _Saveframe_category ligand - - _Mol_type non-polymer - _Name_common "ALF (TETRAFLUOROALUMINATE ION)" - _BMRB_code . - _PDB_code ALF - _Molecular_mass 102.975 - _Mol_charge -1 - _Mol_paramagnetic no - _Mol_aromatic no - _Details -; -Information obtained from PDB's Chemical Component Dictionary -at http://wwpdb-remediation.rutgers.edu/downloads.html -Downloaded on Tue Jun 9 12:54:32 2009 -; - - loop_ - _Atom_name - _PDB_atom_name - _Atom_type - _Atom_chirality - _Atom_charge - _Atom_oxidation_number - _Atom_unpaired_electrons - - AL AL AL . -1 . ? - F1 F1 F . 0 . ? - F2 F2 F . 0 . ? - F3 F3 F . 0 . ? - F4 F4 F . 0 . ? - - stop_ - - loop_ - _Bond_order - _Bond_atom_one_atom_name - _Bond_atom_two_atom_name - _PDB_bond_atom_one_atom_name - _PDB_bond_atom_two_atom_name - - SING AL F1 AL F1 - SING AL F2 AL F2 - SING AL F3 AL F3 - SING AL F4 AL F4 - - stop_ - - _Mol_thiol_state 'not present' - _Sequence_homology_query_date . - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $PGK 'Geobacillus stearothermophilus' 1422 Bacteria . Geobacillus stearothermophilus - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $PGK 'recombinant technology' . Escherichia coli . pKK223-3 - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $PGK 1 mM '[U-100% 13C; U-100% 15N; U-80% 2H]' - TEA 80 mM 'natural abundance' - 'sodium azide' 5 mM 'natural abundance' - DTT 5 mM 'natural abundance' - $ADP 3 mM 'natural abundance' - $MG 3 mM 'natural abundance' - $3PG 3 mM 'natural abundance' - 'Sodium fluoride' 15 mM 'natural abundance' - 'Aluminium nitrate' 1.5 mM 'natural abundance' - H2O 90 % 'natural abundance' - D2O 10 % 'natural abundance' - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_Felix - _Saveframe_category software - - _Name Felix - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Accelrys Software Inc.' . . - - stop_ - - loop_ - _Task - - 'all tasks' - - stop_ - - _Details . - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DRX - _Field_strength 600 - _Details . - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_2D_1H-15N-TROSY_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N-TROSY' - _Sample_label $sample_1 - -save_ - - -save_3D_TROSY_ct-HNCA_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D TROSY ct-HNCA' - _Sample_label $sample_1 - -save_ - - -save_ct-HN(CO)CA_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name ct-HN(CO)CA - _Sample_label $sample_1 - -save_ - - -save_HN(CA)CB_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name HN(CA)CB - _Sample_label $sample_1 - -save_ - - -save_HN(COCA)CB_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name HN(COCA)CB - _Sample_label $sample_1 - -save_ - - -save_3D_TROSY_HN(CA)CO_6 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D TROSY HN(CA)CO' - _Sample_label $sample_1 - -save_ - - -save_3D_TROSY_HNCO_7 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D TROSY HNCO' - _Sample_label $sample_1 - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 310 . K - pH 7.5 . pH - pressure 1 . atm - 'ionic strength' 0.1 . M - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - TSP H 1 'methyl protons' ppm 0 internal direct . . . 1.0 - TSP C 13 'methyl protons' ppm 0 internal indirect . . . 0.25144953 - TSP N 15 'methyl protons' ppm 0 internal indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# The values other than 1 are used for those atoms with different # -# chemical shifts that cannot be assigned to stereospecific atoms # -# or to specific residues or chains. # -# # -# Index Value Definition # -# # -# 1 Unique (including isolated methyl protons, # -# geminal atoms, and geminal methyl # -# groups with identical chemical shifts) # -# (e.g. ILE HD11, HD12, HD13 protons) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups (e.g. ASP HB2 and HB3 # -# protons, LEU CD1 and CD2 carbons, or # -# LEU HD11, HD12, HD13 and HD21, HD22, # -# HD23 methyl protons) # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. TYR HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. LYS HG and # -# HD protons or TRP HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # -# 6 Intermolecular ambiguities (e.g. ASP 31 CA # -# in monomer 1 and ASP 31 CA in monomer 2 # -# of an asymmetrical homodimer, duplex # -# DNA assignments, or other assignments # -# that may apply to atoms in one or more # -# molecule in the molecular assembly) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Experiment_label - - '2D 1H-15N-TROSY' - '3D TROSY ct-HNCA' - ct-HN(CO)CA - HN(CA)CB - HN(COCA)CB - '3D TROSY HN(CA)CO' - '3D TROSY HNCO' - - stop_ - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name PGK - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 2 ASN H H 7.88 0.005 1 - 2 2 ASN C C 173.68 0.05 1 - 3 2 ASN CA C 54.76 0.05 1 - 4 2 ASN CB C 41.60 0.05 1 - 5 2 ASN N N 123.53 0.05 1 - 6 3 LYS H H 7.55 0.005 1 - 11 5 THR H H 9.25 0.005 1 - 12 5 THR C C 177.69 0.05 1 - 13 5 THR CA C 60.52 0.05 1 - 14 5 THR CB C 75.12 0.05 1 - 15 5 THR N N 110.41 0.05 1 - 16 6 ILE H H 6.99 0.005 1 - 17 6 ILE C C 174.51 0.05 1 - 18 6 ILE CA C 63.69 0.05 1 - 19 6 ILE CB C 37.39 0.05 1 - 20 6 ILE N N 111.50 0.05 1 - 21 7 ARG H H 7.40 0.005 1 - 22 7 ARG C C 177.97 0.05 1 - 23 7 ARG CA C 57.85 0.05 1 - 24 7 ARG CB C 30.47 0.05 1 - 25 7 ARG N N 114.73 0.05 1 - 26 8 ASP H H 7.89 0.005 1 - 27 8 ASP C C 175.08 0.05 1 - 28 8 ASP CA C 55.67 0.05 1 - 29 8 ASP CB C 43.09 0.05 1 - 30 8 ASP N N 115.71 0.05 1 - 31 9 VAL H H 7.09 0.005 1 - 32 9 VAL C C 172.97 0.05 1 - 33 9 VAL CA C 58.95 0.05 1 - 34 9 VAL CB C 35.06 0.05 1 - 35 9 VAL N N 113.01 0.05 1 - 36 10 ASP H H 8.11 0.005 1 - 37 10 ASP C C 177.46 0.05 1 - 38 10 ASP CA C 53.44 0.05 1 - 39 10 ASP CB C 41.34 0.05 1 - 40 10 ASP N N 120.65 0.05 1 - 41 11 VAL H H 8.13 0.005 1 - 42 11 VAL C C 175.87 0.05 1 - 43 11 VAL CA C 61.15 0.05 1 - 44 11 VAL CB C 31.96 0.05 1 - 45 11 VAL N N 116.31 0.05 1 - 46 12 ARG H H 7.63 0.005 1 - 47 12 ARG C C 179.05 0.05 1 - 48 12 ARG CA C 58.95 0.05 1 - 50 12 ARG N N 123.23 0.05 1 - 51 13 GLY H H 8.40 0.005 1 - 52 13 GLY C C 173.91 0.05 1 - 53 13 GLY CA C 46.28 0.05 1 - 54 13 GLY N N 115.12 0.05 1 - 55 14 LYS H H 7.85 0.005 1 - 56 14 LYS C C 176.20 0.05 1 - 57 14 LYS CA C 55.00 0.05 1 - 58 14 LYS CB C 33.12 0.05 1 - 59 14 LYS N N 119.58 0.05 1 - 60 15 ARG H H 9.46 0.005 1 - 61 15 ARG C C 176.49 0.05 1 - 62 15 ARG CA C 55.88 0.05 1 - 63 15 ARG CB C 29.89 0.05 1 - 64 15 ARG N N 121.40 0.05 1 - 65 16 VAL H H 9.29 0.005 1 - 66 16 VAL C C 173.35 0.05 1 - 67 16 VAL CA C 61.26 0.05 1 - 68 16 VAL CB C 33.57 0.05 1 - 69 16 VAL N N 128.43 0.05 1 - 70 17 PHE H H 8.73 0.005 1 - 71 17 PHE C C 173.30 0.05 1 - 72 17 PHE CA C 56.87 0.05 1 - 73 17 PHE CB C 39.27 0.05 1 - 74 17 PHE N N 130.33 0.05 1 - 75 18 CYS H H 9.70 0.005 1 - 76 18 CYS C C 173.27 0.05 1 - 77 18 CYS CA C 56.06 0.05 1 - 78 18 CYS CB C 27.49 0.05 1 - 79 18 CYS N N 132.20 0.05 1 - 80 19 ARG H H 8.94 0.005 1 - 81 19 ARG C C 174.00 0.05 1 - 82 19 ARG CA C 54.54 0.05 1 - 83 19 ARG CB C 33.18 0.05 1 - 84 19 ARG N N 129.74 0.05 1 - 85 20 VAL H H 8.64 0.005 1 - 90 22 PHE H H 8.36 0.005 1 - 91 22 PHE C C 174.47 0.05 1 - 92 22 PHE CA C 51.76 0.05 1 - 93 22 PHE CB C 36.10 0.05 1 - 94 22 PHE N N 121.79 0.05 1 - 95 23 ASN H H 9.30 0.005 1 - 96 23 ASN C C 176.67 0.05 1 - 97 23 ASN CA C 52.68 0.05 1 - 98 23 ASN CB C 36.36 0.05 1 - 99 23 ASN N N 119.48 0.05 1 - 100 24 VAL H H 7.74 0.005 1 - 105 26 MET H H 7.45 0.005 1 - 106 26 MET C C 176.72 0.05 1 - 107 26 MET CA C 53.14 0.05 1 - 108 26 MET CB C 33.25 0.05 1 - 109 26 MET N N 117.82 0.05 1 - 110 27 GLU H H 8.57 0.005 1 - 115 29 GLY H H 8.64 0.005 1 - 116 29 GLY C C 173.16 0.05 1 - 117 29 GLY CA C 45.74 0.05 1 - 118 29 GLY N N 104.40 0.05 1 - 119 30 ALA H H 7.77 0.005 1 - 120 30 ALA C C 176.62 0.05 1 - 121 30 ALA CA C 50.03 0.05 1 - 122 30 ALA CB C 20.83 0.05 1 - 123 30 ALA N N 123.30 0.05 1 - 124 31 ILE H H 8.52 0.005 1 - 125 31 ILE C C 178.21 0.05 1 - 126 31 ILE CA C 62.46 0.05 1 - 127 31 ILE CB C 38.75 0.05 1 - 128 31 ILE N N 121.47 0.05 1 - 129 32 THR H H 8.95 0.005 1 - 130 32 THR C C 175.73 0.05 1 - 131 32 THR CA C 62.90 0.05 1 - 132 32 THR CB C 68.45 0.05 1 - 133 32 THR N N 121.38 0.05 1 - 134 33 ASP H H 6.57 0.005 1 - 135 33 ASP C C 175.36 0.05 1 - 136 33 ASP CA C 56.50 0.05 1 - 137 33 ASP CB C 45.74 0.05 1 - 138 33 ASP N N 117.96 0.05 1 - 139 34 ASP H H 8.12 0.005 1 - 140 34 ASP C C 177.00 0.05 1 - 141 34 ASP CA C 52.67 0.05 1 - 142 34 ASP CB C 40.82 0.05 1 - 143 34 ASP N N 123.95 0.05 1 - 144 35 THR H H 8.07 0.005 1 - 145 35 THR C C 176.59 0.05 1 - 146 35 THR CA C 69.07 0.05 1 - 147 35 THR CB C 68.39 0.05 1 - 148 35 THR N N 121.24 0.05 1 - 149 36 ARG H H 9.27 0.005 1 - 150 36 ARG C C 179.24 0.05 1 - 151 36 ARG CA C 61.38 0.05 1 - 152 36 ARG CB C 29.30 0.05 1 - 153 36 ARG N N 117.06 0.05 1 - 154 37 ILE H H 6.83 0.005 1 - 155 37 ILE C C 177.55 0.05 1 - 156 37 ILE CA C 63.56 0.05 1 - 157 37 ILE CB C 37.91 0.05 1 - 158 37 ILE N N 114.76 0.05 1 - 159 38 ARG H H 7.69 0.005 1 - 160 38 ARG C C 180.36 0.05 1 - 161 38 ARG CA C 59.72 0.05 1 - 162 38 ARG CB C 29.95 0.05 1 - 163 38 ARG N N 116.02 0.05 1 - 164 39 ALA H H 8.21 0.005 1 - 165 39 ALA C C 178.40 0.05 1 - 166 39 ALA CA C 54.43 0.05 1 - 167 39 ALA CB C 19.99 0.05 1 - 168 39 ALA N N 119.00 0.05 1 - 169 40 ALA H H 7.18 0.005 1 - 170 40 ALA C C 177.55 0.05 1 - 171 40 ALA CA C 52.67 0.05 1 - 172 40 ALA CB C 20.11 0.05 1 - 173 40 ALA N N 117.40 0.05 1 - 174 41 LEU H H 7.50 0.005 1 - 179 43 THR H H 7.90 0.005 1 - 180 43 THR C C 175.64 0.05 1 - 181 43 THR CA C 66.22 0.05 1 - 182 43 THR CB C 68.84 0.05 1 - 183 43 THR N N 116.89 0.05 1 - 184 44 ILE H H 7.67 0.005 1 - 185 44 ILE C C 177.88 0.05 1 - 186 44 ILE CA C 66.78 0.05 1 - 187 44 ILE CB C 38.56 0.05 1 - 188 44 ILE N N 121.16 0.05 1 - 189 45 ARG H H 9.41 0.005 1 - 190 45 ARG C C 178.63 0.05 1 - 191 45 ARG CA C 60.60 0.05 1 - 192 45 ARG CB C 29.82 0.05 1 - 193 45 ARG N N 117.40 0.05 1 - 194 46 TYR H H 7.79 0.005 1 - 195 46 TYR C C 179.33 0.05 1 - 196 46 TYR CA C 62.26 0.05 1 - 197 46 TYR CB C 38.82 0.05 1 - 198 46 TYR N N 119.80 0.05 1 - 199 47 LEU H H 8.15 0.005 1 - 200 47 LEU C C 178.39 0.05 1 - 201 47 LEU CA C 58.74 0.05 1 - 202 47 LEU CB C 41.66 0.05 1 - 203 47 LEU N N 119.55 0.05 1 - 204 48 ILE H H 8.38 0.005 1 - 205 48 ILE C C 180.45 0.05 1 - 206 48 ILE CA C 66.46 0.05 1 - 207 48 ILE CB C 38.75 0.05 1 - 208 48 ILE N N 118.68 0.05 1 - 209 49 GLU H H 8.51 0.005 1 - 210 49 GLU C C 178.21 0.05 1 - 211 49 GLU CA C 58.86 0.05 1 - 212 49 GLU CB C 29.17 0.05 1 - 213 49 GLU N N 120.84 0.05 1 - 214 50 HIS H H 7.52 0.005 1 - 215 50 HIS C C 174.05 0.05 1 - 216 50 HIS CA C 57.54 0.05 1 - 218 50 HIS N N 114.42 0.05 1 - 219 51 GLY H H 7.64 0.005 1 - 220 51 GLY C C 175.13 0.05 1 - 221 51 GLY CA C 47.49 0.05 1 - 222 51 GLY N N 105.65 0.05 1 - 223 52 ALA H H 8.03 0.005 1 - 224 52 ALA C C 177.46 0.05 1 - 225 52 ALA CA C 52.15 0.05 1 - 226 52 ALA CB C 20.24 0.05 1 - 227 52 ALA N N 122.09 0.05 1 - 228 53 LYS H H 8.59 0.005 1 - 229 53 LYS C C 175.22 0.05 1 - 230 53 LYS CA C 56.22 0.05 1 - 231 53 LYS CB C 32.15 0.05 1 - 232 53 LYS N N 121.44 0.05 1 - 233 54 VAL H H 8.41 0.005 1 - 234 54 VAL C C 172.74 0.05 1 - 235 54 VAL CA C 65.01 0.05 1 - 236 54 VAL CB C 32.15 0.05 1 - 237 54 VAL N N 124.91 0.05 1 - 238 55 ILE H H 8.82 0.005 1 - 239 55 ILE C C 174.47 0.05 1 - 240 55 ILE CA C 60.48 0.05 1 - 241 55 ILE CB C 39.14 0.05 1 - 242 55 ILE N N 129.89 0.05 1 - 243 56 LEU H H 9.43 0.005 1 - 244 56 LEU C C 174.98 0.05 1 - 245 56 LEU CA C 53.22 0.05 1 - 246 56 LEU CB C 45.09 0.05 1 - 247 56 LEU N N 125.49 0.05 1 - 248 57 ALA H H 7.57 0.005 1 - 249 57 ALA C C 176.16 0.05 1 - 250 57 ALA CA C 49.03 0.05 1 - 251 57 ALA CB C 23.74 0.05 1 - 252 57 ALA N N 121.10 0.05 1 - 253 58 SER H H 10.01 0.005 1 - 254 58 SER C C 173.54 0.05 1 - 255 58 SER CA C 56.85 0.05 1 - 256 58 SER CB C 64.70 0.05 1 - 257 58 SER N N 112.84 0.05 1 - 258 59 HIS H H 7.12 0.005 1 - 259 59 HIS C C 174.56 0.05 1 - 260 59 HIS CA C 55.45 0.05 1 - 261 59 HIS CB C 34.16 0.05 1 - 262 59 HIS N N 119.12 0.05 1 - 263 60 LEU H H 6.52 0.005 1 - 264 60 LEU C C 176.11 0.05 1 - 265 60 LEU CA C 56.45 0.05 1 - 267 60 LEU N N 120.03 0.05 1 - 268 61 GLY H H 9.04 0.005 1 - 269 61 GLY C C 171.72 0.05 1 - 270 61 GLY CA C 45.64 0.05 1 - 271 61 GLY N N 113.61 0.05 1 - 272 62 ARG H H 8.29 0.005 1 - 277 64 LYS H H 8.99 0.005 1 - 278 64 LYS C C 177.83 0.05 1 - 279 64 LYS CA C 56.52 0.05 1 - 281 64 LYS N N 115.20 0.05 1 - 282 65 GLY H H 7.65 0.005 1 - 283 65 GLY C C 172.42 0.05 1 - 284 65 GLY CA C 47.31 0.05 1 - 285 65 GLY N N 104.44 0.05 1 - 286 66 LYS H H 6.99 0.005 1 - 287 66 LYS C C 173.91 0.05 1 - 288 66 LYS CA C 53.67 0.05 1 - 289 66 LYS CB C 34.80 0.05 1 - 290 66 LYS N N 115.84 0.05 1 - 291 67 VAL H H 7.62 0.005 1 - 296 69 GLU H H 8.88 0.005 1 - 297 69 GLU C C 179.19 0.05 1 - 298 69 GLU CA C 60.40 0.05 1 - 299 69 GLU CB C 29.04 0.05 1 - 300 69 GLU N N 128.09 0.05 1 - 301 70 GLU H H 9.01 0.005 1 - 302 70 GLU C C 176.76 0.05 1 - 303 70 GLU CA C 58.87 0.05 1 - 304 70 GLU CB C 28.79 0.05 1 - 305 70 GLU N N 115.56 0.05 1 - 306 71 LEU H H 8.02 0.005 1 - 307 71 LEU C C 176.25 0.05 1 - 308 71 LEU CA C 53.68 0.05 1 - 309 71 LEU CB C 41.21 0.05 1 - 310 71 LEU N N 118.39 0.05 1 - 311 72 ARG H H 7.15 0.005 1 - 312 72 ARG C C 180.03 0.05 1 - 313 72 ARG CA C 58.28 0.05 1 - 314 72 ARG CB C 32.09 0.05 1 - 315 72 ARG N N 117.98 0.05 1 - 316 73 LEU H H 9.43 0.005 1 - 317 73 LEU C C 177.46 0.05 1 - 318 73 LEU CA C 55.97 0.05 1 - 319 73 LEU CB C 40.82 0.05 1 - 320 73 LEU N N 117.98 0.05 1 - 321 74 ASP H H 7.89 0.005 1 - 322 74 ASP C C 178.07 0.05 1 - 323 74 ASP CA C 59.52 0.05 1 - 324 74 ASP CB C 40.17 0.05 1 - 325 74 ASP N N 120.70 0.05 1 - 326 75 ALA H H 9.01 0.005 1 - 327 75 ALA C C 181.57 0.05 1 - 328 75 ALA CA C 55.54 0.05 1 - 329 75 ALA CB C 17.53 0.05 1 - 330 75 ALA N N 121.61 0.05 1 - 331 76 VAL H H 7.27 0.005 1 - 332 76 VAL C C 176.81 0.05 1 - 333 76 VAL CA C 66.53 0.05 1 - 334 76 VAL CB C 31.24 0.05 1 - 335 76 VAL N N 119.71 0.05 1 - 336 77 ALA H H 7.99 0.005 1 - 337 77 ALA C C 179.70 0.05 1 - 338 77 ALA CA C 55.88 0.05 1 - 339 77 ALA CB C 17.78 0.05 1 - 340 77 ALA N N 121.68 0.05 1 - 341 78 LYS H H 7.53 0.005 1 - 342 78 LYS C C 179.47 0.05 1 - 343 78 LYS CA C 59.27 0.05 1 - 344 78 LYS CB C 32.15 0.05 1 - 345 78 LYS N N 117.10 0.05 1 - 346 79 ARG H H 7.67 0.005 1 - 347 79 ARG C C 178.12 0.05 1 - 348 79 ARG CA C 56.64 0.05 1 - 349 79 ARG CB C 28.53 0.05 1 - 350 79 ARG N N 119.51 0.05 1 - 351 80 LEU H H 8.73 0.005 1 - 352 80 LEU C C 178.49 0.05 1 - 353 80 LEU CA C 58.41 0.05 1 - 355 80 LEU N N 119.42 0.05 1 - 356 81 GLY H H 8.04 0.005 1 - 357 81 GLY C C 177.32 0.05 1 - 358 81 GLY CA C 47.94 0.05 1 - 359 81 GLY N N 105.53 0.05 1 - 360 82 GLU H H 7.63 0.005 1 - 361 82 GLU C C 180.17 0.05 1 - 362 82 GLU CA C 59.09 0.05 1 - 363 82 GLU CB C 29.63 0.05 1 - 364 82 GLU N N 121.37 0.05 1 - 365 83 LEU H H 7.89 0.005 1 - 366 83 LEU C C 179.61 0.05 1 - 367 83 LEU CA C 57.21 0.05 1 - 368 83 LEU CB C 42.57 0.05 1 - 369 83 LEU N N 118.57 0.05 1 - 370 84 LEU H H 8.51 0.005 1 - 371 84 LEU C C 176.86 0.05 1 - 372 84 LEU CA C 55.34 0.05 1 - 373 84 LEU CB C 43.47 0.05 1 - 374 84 LEU N N 116.55 0.05 1 - 375 85 GLU H H 7.81 0.005 1 - 376 85 GLU C C 175.48 0.05 1 - 377 85 GLU CA C 57.39 0.05 1 - 378 85 GLU CB C 27.05 0.05 1 - 379 85 GLU N N 115.87 0.05 1 - 380 86 ARG H H 7.77 0.005 1 - 385 88 VAL H H 8.05 0.005 1 - 386 88 VAL C C 175.78 0.05 1 - 387 88 VAL CA C 61.47 0.05 1 - 388 88 VAL CB C 34.09 0.05 1 - 389 88 VAL N N 122.54 0.05 1 - 390 89 ALA H H 7.83 0.005 1 - 391 89 ALA C C 175.41 0.05 1 - 392 89 ALA CA C 51.77 0.05 1 - 393 89 ALA CB C 19.79 0.05 1 - 394 89 ALA N N 130.20 0.05 1 - 395 90 LYS H H 8.14 0.005 1 - 396 90 LYS C C 176.99 0.05 1 - 397 90 LYS CA C 55.23 0.05 1 - 398 90 LYS CB C 34.48 0.05 1 - 399 90 LYS N N 121.90 0.05 1 - 400 91 THR H H 8.17 0.005 1 - 401 91 THR C C 174.09 0.05 1 - 402 91 THR CA C 60.39 0.05 1 - 403 91 THR CB C 70.53 0.05 1 - 404 91 THR N N 118.01 0.05 1 - 405 92 ASN H H 8.76 0.005 1 - 406 92 ASN C C 174.70 0.05 1 - 407 92 ASN CA C 53.66 0.05 1 - 408 92 ASN CB C 39.14 0.05 1 - 409 92 ASN N N 117.42 0.05 1 - 410 93 GLU H H 7.26 0.005 1 - 411 93 GLU C C 175.78 0.05 1 - 412 93 GLU CA C 55.00 0.05 1 - 413 93 GLU CB C 34.87 0.05 1 - 414 93 GLU N N 116.05 0.05 1 - 415 94 ALA H H 8.85 0.005 1 - 416 94 ALA C C 173.02 0.05 1 - 417 94 ALA CA C 52.46 0.05 1 - 418 94 ALA CB C 21.67 0.05 1 - 419 94 ALA N N 122.41 0.05 1 - 420 95 VAL H H 6.86 0.005 1 - 421 95 VAL C C 176.30 0.05 1 - 422 95 VAL CA C 59.39 0.05 1 - 424 95 VAL N N 104.63 0.05 1 - 425 96 GLY H H 8.44 0.005 1 - 426 96 GLY C C 175.36 0.05 1 - 427 96 GLY CA C 44.43 0.05 1 - 428 96 GLY N N 108.61 0.05 1 - 429 97 ASP H H 8.49 0.005 1 - 430 97 ASP C C 179.49 0.05 1 - 431 97 ASP CA C 58.42 0.05 1 - 432 97 ASP CB C 40.69 0.05 1 - 433 97 ASP N N 118.40 0.05 1 - 434 98 GLU H H 8.62 0.005 1 - 435 98 GLU C C 179.99 0.05 1 - 436 98 GLU CA C 59.52 0.05 1 - 437 98 GLU CB C 28.79 0.05 1 - 438 98 GLU N N 120.98 0.05 1 - 439 99 VAL H H 7.45 0.005 1 - 440 99 VAL C C 177.65 0.05 1 - 441 99 VAL CA C 66.68 0.05 1 - 442 99 VAL CB C 31.18 0.05 1 - 443 99 VAL N N 122.36 0.05 1 - 444 100 LYS H H 8.21 0.005 1 - 445 100 LYS C C 178.91 0.05 1 - 446 100 LYS CA C 60.60 0.05 1 - 447 100 LYS CB C 31.83 0.05 1 - 448 100 LYS N N 119.73 0.05 1 - 449 101 ALA H H 7.61 0.005 1 - 450 101 ALA C C 180.03 0.05 1 - 451 101 ALA CA C 54.96 0.05 1 - 452 101 ALA CB C 17.72 0.05 1 - 453 101 ALA N N 119.21 0.05 1 - 454 102 ALA H H 7.47 0.005 1 - 455 102 ALA C C 181.24 0.05 1 - 456 102 ALA CA C 55.01 0.05 1 - 457 102 ALA CB C 17.98 0.05 1 - 458 102 ALA N N 120.88 0.05 1 - 459 103 VAL H H 8.49 0.005 1 - 460 103 VAL C C 179.42 0.05 1 - 461 103 VAL CA C 66.14 0.05 1 - 462 103 VAL CB C 31.24 0.05 1 - 463 103 VAL N N 120.10 0.05 1 - 464 104 ASP H H 8.07 0.005 1 - 465 104 ASP C C 177.42 0.05 1 - 466 104 ASP CA C 56.89 0.05 1 - 467 104 ASP CB C 40.82 0.05 1 - 468 104 ASP N N 120.16 0.05 1 - 469 105 ARG H H 7.05 0.005 1 - 470 105 ARG C C 177.37 0.05 1 - 471 105 ARG CA C 56.52 0.05 1 - 472 105 ARG CB C 31.05 0.05 1 - 473 105 ARG N N 115.32 0.05 1 - 474 106 LEU H H 7.38 0.005 1 - 475 106 LEU C C 176.94 0.05 1 - 476 106 LEU CA C 56.29 0.05 1 - 477 106 LEU CB C 42.31 0.05 1 - 478 106 LEU N N 120.16 0.05 1 - 479 107 ASN H H 9.25 0.005 1 - 480 107 ASN C C 175.45 0.05 1 - 481 107 ASN CA C 51.57 0.05 1 - 482 107 ASN CB C 40.63 0.05 1 - 483 107 ASN N N 121.49 0.05 1 - 484 108 GLU H H 8.61 0.005 1 - 485 108 GLU C C 178.07 0.05 1 - 486 108 GLU CA C 59.83 0.05 1 - 488 108 GLU N N 118.89 0.05 1 - 489 109 GLY H H 8.60 0.005 1 - 490 109 GLY C C 172.60 0.05 1 - 491 109 GLY CA C 46.07 0.05 1 - 492 109 GLY N N 113.99 0.05 1 - 493 110 ASP H H 7.86 0.005 1 - 494 110 ASP C C 174.61 0.05 1 - 495 110 ASP CA C 54.42 0.05 1 - 496 110 ASP CB C 43.47 0.05 1 - 497 110 ASP N N 119.02 0.05 1 - 498 111 VAL H H 7.81 0.005 1 - 499 111 VAL C C 174.28 0.05 1 - 500 111 VAL CA C 60.97 0.05 1 - 501 111 VAL CB C 34.42 0.05 1 - 502 111 VAL N N 115.51 0.05 1 - 503 112 LEU H H 9.09 0.005 1 - 504 112 LEU C C 172.88 0.05 1 - 505 112 LEU CA C 53.33 0.05 1 - 506 112 LEU CB C 46.90 0.05 1 - 507 112 LEU N N 131.74 0.05 1 - 508 113 LEU H H 9.19 0.005 1 - 509 113 LEU C C 174.48 0.05 1 - 510 113 LEU CA C 53.46 0.05 1 - 511 113 LEU CB C 44.77 0.05 1 - 512 113 LEU N N 128.67 0.05 1 - 513 114 LEU H H 8.11 0.005 1 - 518 116 ASN H H 9.10 0.005 1 - 519 116 ASN C C 177.93 0.05 1 - 520 116 ASN CA C 53.78 0.05 1 - 521 116 ASN CB C 38.56 0.05 1 - 522 116 ASN N N 122.63 0.05 1 - 523 117 VAL H H 7.71 0.005 1 - 524 117 VAL C C 177.65 0.05 1 - 525 117 VAL CA C 65.22 0.05 1 - 526 117 VAL CB C 31.12 0.05 1 - 527 117 VAL N N 119.26 0.05 1 - 528 118 ARG H H 7.94 0.005 1 - 529 118 ARG C C 176.16 0.05 1 - 530 118 ARG CA C 57.98 0.05 1 - 531 118 ARG CB C 30.66 0.05 1 - 532 118 ARG N N 113.57 0.05 1 - 533 119 PHE H H 7.49 0.005 1 - 534 119 PHE C C 173.82 0.05 1 - 535 119 PHE CA C 54.55 0.05 1 - 536 119 PHE CB C 36.10 0.05 1 - 537 119 PHE N N 117.99 0.05 1 - 538 120 TYR H H 7.05 0.005 1 - 543 122 GLY H H 7.55 0.005 1 - 544 122 GLY C C 175.13 0.05 1 - 545 122 GLY CA C 44.65 0.05 1 - 546 122 GLY N N 104.01 0.05 1 - 547 123 GLU H H 7.54 0.005 1 - 548 123 GLU C C 180.69 0.05 1 - 549 123 GLU CA C 59.28 0.05 1 - 550 123 GLU CB C 28.20 0.05 1 - 551 123 GLU N N 125.01 0.05 1 - 552 124 GLU H H 8.65 0.005 1 - 553 124 GLU C C 176.24 0.05 1 - 554 124 GLU CA C 58.17 0.05 1 - 555 124 GLU CB C 29.17 0.05 1 - 556 124 GLU N N 119.13 0.05 1 - 557 125 LYS H H 6.42 0.005 1 - 558 125 LYS C C 176.62 0.05 1 - 559 125 LYS CA C 55.66 0.05 1 - 560 125 LYS CB C 32.86 0.05 1 - 561 125 LYS N N 113.56 0.05 1 - 562 126 ASN H H 7.91 0.005 1 - 563 126 ASN C C 175.04 0.05 1 - 565 126 ASN CB C 36.62 0.05 1 - 566 126 ASN N N 120.41 0.05 1 - 567 127 ASP H H 8.20 0.005 1 - 571 129 GLU H H 8.15 0.005 1 - 572 129 GLU C C 179.89 0.05 1 - 573 129 GLU CA C 59.05 0.05 1 - 574 129 GLU CB C 28.79 0.05 1 - 575 129 GLU N N 115.79 0.05 1 - 576 130 LEU H H 7.14 0.005 1 - 577 130 LEU C C 177.38 0.05 1 - 578 130 LEU CA C 56.52 0.05 1 - 579 130 LEU CB C 40.56 0.05 1 - 580 130 LEU N N 121.76 0.05 1 - 581 131 ALA H H 7.70 0.005 1 - 582 131 ALA C C 178.86 0.05 1 - 583 131 ALA CA C 55.95 0.05 1 - 584 131 ALA CB C 17.65 0.05 1 - 585 131 ALA N N 119.67 0.05 1 - 586 132 LYS H H 7.75 0.005 1 - 587 132 LYS C C 178.16 0.05 1 - 588 132 LYS CA C 59.27 0.05 1 - 589 132 LYS CB C 31.96 0.05 1 - 590 132 LYS N N 115.78 0.05 1 - 591 133 ALA H H 6.97 0.005 1 - 592 133 ALA C C 181.24 0.05 1 - 593 133 ALA CA C 54.90 0.05 1 - 594 133 ALA CB C 17.40 0.05 1 - 595 133 ALA N N 122.82 0.05 1 - 596 134 PHE H H 7.91 0.005 1 - 597 134 PHE C C 177.93 0.05 1 - 598 134 PHE CA C 57.77 0.05 1 - 599 134 PHE CB C 38.36 0.05 1 - 600 134 PHE N N 116.94 0.05 1 - 601 135 ALA H H 7.79 0.005 1 - 602 135 ALA C C 179.47 0.05 1 - 603 135 ALA CA C 54.56 0.05 1 - 604 135 ALA CB C 18.82 0.05 1 - 605 135 ALA N N 118.30 0.05 1 - 606 136 GLU H H 7.51 0.005 1 - 607 136 GLU C C 178.06 0.05 1 - 608 136 GLU CA C 58.09 0.05 1 - 609 136 GLU CB C 29.89 0.05 1 - 610 136 GLU N N 114.80 0.05 1 - 611 137 LEU H H 7.51 0.005 1 - 612 137 LEU C C 175.82 0.05 1 - 613 137 LEU CA C 55.55 0.05 1 - 614 137 LEU CB C 42.76 0.05 1 - 615 137 LEU N N 116.45 0.05 1 - 616 138 ALA H H 7.41 0.005 1 - 617 138 ALA C C 173.31 0.05 1 - 618 138 ALA CA C 50.82 0.05 1 - 619 138 ALA CB C 25.29 0.05 1 - 620 138 ALA N N 115.18 0.05 1 - 621 139 ASP H H 9.02 0.005 1 - 622 139 ASP C C 176.34 0.05 1 - 623 139 ASP CA C 55.33 0.05 1 - 624 139 ASP CB C 44.96 0.05 1 - 625 139 ASP N N 113.14 0.05 1 - 626 140 LEU H H 7.81 0.005 1 - 627 140 LEU C C 172.36 0.05 1 - 628 140 LEU CA C 55.09 0.05 1 - 629 140 LEU CB C 46.13 0.05 1 - 630 140 LEU N N 119.94 0.05 1 - 631 141 TYR H H 9.06 0.005 1 - 632 141 TYR C C 172.65 0.05 1 - 633 141 TYR CA C 55.78 0.05 1 - 634 141 TYR CB C 40.82 0.05 1 - 635 141 TYR N N 126.34 0.05 1 - 636 142 VAL H H 8.71 0.005 1 - 637 142 VAL C C 173.40 0.05 1 - 638 142 VAL CA C 58.64 0.05 1 - 639 142 VAL CB C 34.42 0.05 1 - 640 142 VAL N N 127.46 0.05 1 - 641 143 ASN H H 8.18 0.005 1 - 642 143 ASN C C 174.85 0.05 1 - 643 143 ASN CA C 51.47 0.05 1 - 644 143 ASN CB C 38.82 0.05 1 - 645 143 ASN N N 122.37 0.05 1 - 646 144 ASP H H 9.20 0.005 1 - 647 144 ASP C C 178.26 0.05 1 - 648 144 ASP CA C 52.56 0.05 1 - 649 144 ASP CB C 45.09 0.05 1 - 650 144 ASP N N 128.68 0.05 1 - 651 145 ALA H H 8.79 0.005 1 - 652 145 ALA C C 177.98 0.05 1 - 653 145 ALA CA C 49.92 0.05 1 - 654 145 ALA CB C 18.24 0.05 1 - 655 145 ALA N N 126.78 0.05 1 - 656 146 PHE H H 7.71 0.005 1 - 657 146 PHE C C 177.32 0.05 1 - 658 146 PHE CA C 63.01 0.05 1 - 660 146 PHE N N 128.23 0.05 1 - 661 147 GLY H H 8.91 0.005 1 - 662 147 GLY C C 174.00 0.05 1 - 663 147 GLY CA C 47.37 0.05 1 - 664 147 GLY N N 100.06 0.05 1 - 665 148 ALA H H 6.84 0.005 1 - 666 148 ALA C C 178.26 0.05 1 - 667 148 ALA CA C 50.05 0.05 1 - 668 148 ALA CB C 19.21 0.05 1 - 669 148 ALA N N 116.41 0.05 1 - 670 149 ALA H H 7.84 0.005 1 - 671 149 ALA C C 176.72 0.05 1 - 672 149 ALA CA C 54.99 0.05 1 - 673 149 ALA CB C 18.50 0.05 1 - 674 149 ALA N N 123.34 0.05 1 - 675 150 HIS H H 10.46 0.005 1 - 676 150 HIS C C 174.70 0.05 1 - 677 150 HIS CA C 56.21 0.05 1 - 678 150 HIS CB C 29.56 0.05 1 - 679 150 HIS N N 114.99 0.05 1 - 680 151 ARG H H 7.50 0.005 1 - 681 151 ARG C C 174.94 0.05 1 - 682 151 ARG CA C 52.45 0.05 1 - 683 151 ARG CB C 27.94 0.05 1 - 684 151 ARG N N 120.82 0.05 1 - 685 152 ALA H H 8.69 0.005 1 - 686 152 ALA C C 173.03 0.05 1 - 687 152 ALA CA C 49.93 0.05 1 - 688 152 ALA CB C 16.36 0.05 1 - 689 152 ALA N N 129.81 0.05 1 - 690 153 HIS H H 6.93 0.005 1 - 691 153 HIS C C 176.86 0.05 1 - 692 153 HIS CA C 51.93 0.05 1 - 693 153 HIS CB C 35.64 0.05 1 - 694 153 HIS N N 120.66 0.05 1 - 695 154 ALA H H 9.38 0.005 1 - 696 154 ALA C C 179.98 0.05 1 - 697 154 ALA CA C 57.31 0.05 1 - 698 154 ALA CB C 17.33 0.05 1 - 699 154 ALA N N 128.07 0.05 1 - 700 155 SER H H 10.33 0.005 1 - 701 155 SER C C 175.32 0.05 1 - 702 155 SER CA C 61.06 0.05 1 - 703 155 SER CB C 62.89 0.05 1 - 704 155 SER N N 109.65 0.05 1 - 705 156 THR H H 7.12 0.005 1 - 706 156 THR C C 173.50 0.05 1 - 707 156 THR CA C 62.05 0.05 1 - 708 156 THR CB C 70.52 0.05 1 - 709 156 THR N N 110.34 0.05 1 - 710 157 GLU H H 7.81 0.005 1 - 711 157 GLU C C 177.60 0.05 1 - 712 157 GLU CA C 60.48 0.05 1 - 714 157 GLU N N 122.80 0.05 1 - 715 158 GLY H H 7.80 0.005 1 - 716 158 GLY C C 177.84 0.05 1 - 717 158 GLY CA C 49.78 0.05 1 - 718 158 GLY N N 108.68 0.05 1 - 719 159 ILE H H 8.36 0.005 1 - 720 159 ILE C C 175.03 0.05 1 - 721 159 ILE CA C 64.01 0.05 1 - 722 159 ILE CB C 37.52 0.05 1 - 723 159 ILE N N 119.46 0.05 1 - 724 160 ALA H H 6.58 0.005 1 - 725 160 ALA C C 176.81 0.05 1 - 726 160 ALA CA C 53.25 0.05 1 - 727 160 ALA CB C 18.50 0.05 1 - 728 160 ALA N N 122.08 0.05 1 - 729 161 HIS H H 7.35 0.005 1 - 730 161 HIS C C 175.45 0.05 1 - 731 161 HIS CA C 56.18 0.05 1 - 732 161 HIS CB C 27.94 0.05 1 - 733 161 HIS N N 111.98 0.05 1 - 734 162 TYR H H 7.70 0.005 1 - 735 162 TYR C C 174.61 0.05 1 - 736 162 TYR CA C 59.05 0.05 1 - 737 162 TYR CB C 41.08 0.05 1 - 738 162 TYR N N 116.65 0.05 1 - 739 163 LEU H H 7.09 0.005 1 - 744 165 ALA H H 7.66 0.005 1 - 745 165 ALA C C 175.97 0.05 1 - 746 165 ALA CA C 51.48 0.05 1 - 747 165 ALA CB C 23.16 0.05 1 - 748 165 ALA N N 127.36 0.05 1 - 749 166 VAL H H 8.62 0.005 1 - 750 166 VAL C C 173.81 0.05 1 - 751 166 VAL CA C 57.97 0.05 1 - 752 166 VAL CB C 35.00 0.05 1 - 753 166 VAL N N 113.81 0.05 1 - 754 167 ALA H H 8.99 0.005 1 - 755 167 ALA C C 178.91 0.05 1 - 756 167 ALA CA C 51.16 0.05 1 - 758 167 ALA N N 122.10 0.05 1 - 759 168 GLY H H 7.00 0.005 1 - 760 168 GLY C C 173.82 0.05 1 - 761 168 GLY CA C 43.97 0.05 1 - 762 168 GLY N N 103.64 0.05 1 - 763 169 PHE H H 7.15 0.005 1 - 764 169 PHE C C 179.89 0.05 1 - 765 169 PHE CA C 57.42 0.05 1 - 766 169 PHE CB C 37.78 0.05 1 - 767 169 PHE N N 113.25 0.05 1 - 768 170 LEU H H 10.36 0.005 1 - 769 170 LEU C C 178.40 0.05 1 - 770 170 LEU CA C 58.06 0.05 1 - 771 170 LEU CB C 40.63 0.05 1 - 772 170 LEU N N 128.92 0.05 1 - 773 171 MET H H 8.62 0.005 1 - 774 171 MET C C 177.28 0.05 1 - 775 171 MET CA C 58.75 0.05 1 - 776 171 MET CB C 33.83 0.05 1 - 777 171 MET N N 120.01 0.05 1 - 778 172 GLU H H 7.61 0.005 1 - 779 172 GLU C C 177.04 0.05 1 - 780 172 GLU CA C 59.94 0.05 1 - 781 172 GLU CB C 30.79 0.05 1 - 782 172 GLU N N 114.15 0.05 1 - 783 173 LYS H H 7.72 0.005 1 - 784 173 LYS C C 178.40 0.05 1 - 785 173 LYS CA C 59.51 0.05 1 - 786 173 LYS CB C 32.60 0.05 1 - 787 173 LYS N N 119.75 0.05 1 - 788 174 GLU H H 8.54 0.005 1 - 789 174 GLU C C 178.67 0.05 1 - 790 174 GLU CA C 59.27 0.05 1 - 791 174 GLU CB C 27.04 0.05 1 - 792 174 GLU N N 117.00 0.05 1 - 793 175 LEU H H 7.24 0.005 1 - 794 175 LEU C C 181.52 0.05 1 - 795 175 LEU CA C 57.72 0.05 1 - 796 175 LEU CB C 41.02 0.05 1 - 797 175 LEU N N 114.37 0.05 1 - 798 176 GLU H H 8.13 0.005 1 - 799 176 GLU C C 179.47 0.05 1 - 800 176 GLU CA C 59.60 0.05 1 - 801 176 GLU CB C 29.63 0.05 1 - 802 176 GLU N N 121.47 0.05 1 - 803 177 VAL H H 8.41 0.005 1 - 804 177 VAL C C 179.94 0.05 1 - 805 177 VAL CA C 66.57 0.05 1 - 806 177 VAL CB C 31.63 0.05 1 - 807 177 VAL N N 120.36 0.05 1 - 808 178 LEU H H 8.12 0.005 1 - 809 178 LEU C C 179.47 0.05 1 - 810 178 LEU CA C 58.09 0.05 1 - 812 178 LEU N N 119.26 0.05 1 - 813 179 GLY H H 7.87 0.005 1 - 814 179 GLY C C 176.95 0.05 1 - 815 179 GLY CA C 47.37 0.05 1 - 816 179 GLY N N 106.14 0.05 1 - 817 180 LYS H H 7.65 0.005 1 - 818 180 LYS C C 178.90 0.05 1 - 819 180 LYS CA C 59.17 0.05 1 - 820 180 LYS CB C 31.96 0.05 1 - 821 180 LYS N N 121.35 0.05 1 - 822 181 ALA H H 7.31 0.005 1 - 823 181 ALA C C 178.44 0.05 1 - 824 181 ALA CA C 54.30 0.05 1 - 825 181 ALA CB C 17.72 0.05 1 - 826 181 ALA N N 119.71 0.05 1 - 827 182 LEU H H 7.75 0.005 1 - 828 182 LEU C C 178.11 0.05 1 - 829 182 LEU CA C 55.12 0.05 1 - 830 182 LEU CB C 41.79 0.05 1 - 831 182 LEU N N 111.29 0.05 1 - 832 183 SER H H 7.43 0.005 1 - 833 183 SER C C 175.08 0.05 1 - 834 183 SER CA C 61.38 0.05 1 - 835 183 SER CB C 62.76 0.05 1 - 836 183 SER N N 115.64 0.05 1 - 837 184 ASN H H 7.82 0.005 1 - 842 186 ASP H H 8.20 0.005 1 - 843 186 ASP C C 176.20 0.05 1 - 844 186 ASP CA C 54.87 0.05 1 - 845 186 ASP CB C 38.49 0.05 1 - 846 186 ASP N N 120.04 0.05 1 - 847 187 ARG H H 8.82 0.005 1 - 852 189 PHE H H 10.94 0.005 1 - 853 189 PHE C C 175.08 0.05 1 - 854 189 PHE CA C 54.00 0.05 1 - 855 189 PHE CB C 39.27 0.05 1 - 856 189 PHE N N 131.95 0.05 1 - 857 190 THR H H 9.74 0.005 1 - 858 190 THR C C 172.41 0.05 1 - 859 190 THR CA C 61.07 0.05 1 - 860 190 THR CB C 71.63 0.05 1 - 861 190 THR N N 130.33 0.05 1 - 862 191 ALA H H 7.90 0.005 1 - 863 191 ALA C C 174.94 0.05 1 - 864 191 ALA CA C 49.60 0.05 1 - 865 191 ALA CB C 21.28 0.05 1 - 866 191 ALA N N 126.72 0.05 1 - 867 192 ILE H H 9.06 0.005 1 - 868 192 ILE C C 175.04 0.05 1 - 869 192 ILE CA C 59.86 0.05 1 - 870 192 ILE CB C 38.17 0.05 1 - 871 192 ILE N N 121.77 0.05 1 - 872 193 ILE H H 8.76 0.005 1 - 874 193 ILE CA C 60.18 0.05 1 - 876 193 ILE N N 125.79 0.05 1 - 877 194 GLY H H 9.07 0.005 1 - 880 196 ALA H H 8.41 0.005 1 - 882 198 VAL H H 8.79 0.005 1 - 886 200 ASP H H 7.64 0.005 1 - 887 200 ASP C C 177.97 0.05 1 - 888 200 ASP CA C 56.31 0.05 1 - 889 200 ASP CB C 43.02 0.05 1 - 890 200 ASP N N 114.34 0.05 1 - 891 201 LYS H H 7.74 0.005 1 - 892 201 LYS C C 177.70 0.05 1 - 893 201 LYS CA C 58.50 0.05 1 - 894 201 LYS CB C 34.22 0.05 1 - 895 201 LYS N N 116.61 0.05 1 - 896 202 ILE H H 8.37 0.005 1 - 897 202 ILE C C 176.20 0.05 1 - 898 202 ILE CA C 65.99 0.05 1 - 900 202 ILE N N 118.31 0.05 1 - 901 203 GLY H H 8.21 0.005 1 - 902 203 GLY C C 177.13 0.05 1 - 903 203 GLY CA C 46.59 0.05 1 - 904 203 GLY N N 104.48 0.05 1 - 905 204 VAL H H 7.50 0.005 1 - 906 204 VAL C C 176.52 0.05 1 - 907 204 VAL CA C 63.12 0.05 1 - 908 204 VAL CB C 31.44 0.05 1 - 909 204 VAL N N 117.08 0.05 1 - 910 205 ILE H H 7.16 0.005 1 - 911 205 ILE C C 175.50 0.05 1 - 912 205 ILE CA C 65.14 0.05 1 - 913 205 ILE CB C 37.33 0.05 1 - 914 205 ILE N N 117.37 0.05 1 - 915 206 ASP H H 5.91 0.005 1 - 916 206 ASP C C 178.44 0.05 1 - 917 206 ASP CA C 58.16 0.05 1 - 918 206 ASP CB C 41.86 0.05 1 - 919 206 ASP N N 116.40 0.05 1 - 920 207 ASN H H 8.15 0.005 1 - 921 207 ASN C C 180.13 0.05 1 - 922 207 ASN CA C 55.09 0.05 1 - 923 207 ASN CB C 38.81 0.05 1 - 924 207 ASN N N 112.89 0.05 1 - 925 208 LEU H H 7.89 0.005 1 - 926 208 LEU C C 180.09 0.05 1 - 927 208 LEU CA C 58.32 0.05 1 - 928 208 LEU CB C 40.50 0.05 1 - 929 208 LEU N N 120.25 0.05 1 - 930 209 LEU H H 7.85 0.005 1 - 931 209 LEU C C 175.92 0.05 1 - 932 209 LEU CA C 57.09 0.05 1 - 933 209 LEU CB C 41.60 0.05 1 - 934 209 LEU N N 117.60 0.05 1 - 935 210 GLU H H 7.11 0.005 1 - 936 210 GLU C C 177.14 0.05 1 - 937 210 GLU CA C 56.34 0.05 1 - 938 210 GLU CB C 29.76 0.05 1 - 939 210 GLU N N 112.54 0.05 1 - 940 211 LYS H H 7.66 0.005 1 - 941 211 LYS C C 176.71 0.05 1 - 942 211 LYS CA C 57.29 0.05 1 - 943 211 LYS CB C 36.42 0.05 1 - 944 211 LYS N N 115.46 0.05 1 - 945 212 VAL H H 7.22 0.005 1 - 946 212 VAL C C 174.43 0.05 1 - 947 212 VAL CA C 60.72 0.05 1 - 948 212 VAL CB C 32.34 0.05 1 - 949 212 VAL N N 109.95 0.05 1 - 950 213 ASP H H 8.94 0.005 1 - 951 213 ASP C C 176.16 0.05 1 - 952 213 ASP CA C 57.33 0.05 1 - 953 213 ASP CB C 44.06 0.05 1 - 954 213 ASP N N 115.95 0.05 1 - 955 214 ASN H H 7.60 0.005 1 - 956 214 ASN C C 173.11 0.05 1 - 957 214 ASN CA C 51.58 0.05 1 - 958 214 ASN CB C 43.15 0.05 1 - 959 214 ASN N N 113.42 0.05 1 - 960 215 LEU H H 8.94 0.005 1 - 961 215 LEU C C 173.40 0.05 1 - 962 215 LEU CA C 53.53 0.05 1 - 963 215 LEU CB C 45.03 0.05 1 - 964 215 LEU N N 125.02 0.05 1 - 965 216 ILE H H 8.80 0.005 1 - 966 216 ILE C C 173.96 0.05 1 - 967 216 ILE CA C 60.29 0.05 1 - 968 216 ILE CB C 38.62 0.05 1 - 969 216 ILE N N 125.31 0.05 1 - 970 217 ILE H H 8.10 0.005 1 - 971 217 ILE C C 177.14 0.05 1 - 972 217 ILE CA C 57.54 0.05 1 - 974 217 ILE N N 122.42 0.05 1 - 975 218 GLY H H 8.78 0.005 1 - 976 218 GLY C C 173.02 0.05 1 - 977 218 GLY CA C 44.55 0.05 1 - 978 218 GLY N N 112.66 0.05 1 - 979 219 GLY H H 7.16 0.005 1 - 983 221 LEU H H 6.66 0.005 1 - 984 221 LEU C C 176.38 0.05 1 - 985 221 LEU CA C 57.74 0.05 1 - 986 221 LEU CB C 41.60 0.05 1 - 987 221 LEU N N 120.95 0.05 1 - 988 222 ALA H H 6.26 0.005 1 - 989 222 ALA C C 179.33 0.05 1 - 990 222 ALA CA C 54.58 0.05 1 - 991 222 ALA CB C 18.11 0.05 1 - 992 222 ALA N N 111.81 0.05 1 - 993 223 TYR H H 6.48 0.005 1 - 994 223 TYR C C 176.53 0.05 1 - 995 223 TYR CA C 63.88 0.05 1 - 996 223 TYR CB C 35.32 0.05 1 - 997 223 TYR N N 113.99 0.05 1 - 998 224 THR H H 7.95 0.005 1 - 999 224 THR C C 175.37 0.05 1 - 1000 224 THR CA C 68.08 0.05 1 - 1001 224 THR CB C 69.49 0.05 1 - 1002 224 THR N N 120.79 0.05 1 - 1003 225 PHE H H 6.87 0.005 1 - 1004 225 PHE C C 177.14 0.05 1 - 1005 225 PHE CA C 62.37 0.05 1 - 1006 225 PHE CB C 38.69 0.05 1 - 1007 225 PHE N N 118.40 0.05 1 - 1008 226 VAL H H 8.00 0.005 1 - 1009 226 VAL C C 178.26 0.05 1 - 1010 226 VAL CA C 67.53 0.05 1 - 1011 226 VAL CB C 31.96 0.05 1 - 1012 226 VAL N N 119.60 0.05 1 - 1013 227 LYS H H 8.05 0.005 1 - 1014 227 LYS C C 181.43 0.05 1 - 1015 227 LYS CA C 57.29 0.05 1 - 1016 227 LYS CB C 32.21 0.05 1 - 1017 227 LYS N N 120.06 0.05 1 - 1018 228 ALA H H 7.58 0.005 1 - 1019 228 ALA C C 178.82 0.05 1 - 1020 228 ALA CA C 54.78 0.05 1 - 1021 228 ALA CB C 18.37 0.05 1 - 1022 228 ALA N N 123.16 0.05 1 - 1023 229 LEU H H 7.40 0.005 1 - 1024 229 LEU C C 177.23 0.05 1 - 1025 229 LEU CA C 55.64 0.05 1 - 1027 229 LEU N N 117.06 0.05 1 - 1028 230 GLY H H 7.80 0.005 1 - 1029 230 GLY C C 174.15 0.05 1 - 1030 230 GLY CA C 44.62 0.05 1 - 1031 230 GLY N N 105.08 0.05 1 - 1032 231 HIS H H 6.94 0.005 1 - 1033 231 HIS C C 174.20 0.05 1 - 1034 231 HIS CA C 54.46 0.05 1 - 1035 231 HIS CB C 31.18 0.05 1 - 1036 231 HIS N N 120.16 0.05 1 - 1037 232 ASP H H 8.51 0.005 1 - 1038 232 ASP C C 177.46 0.05 1 - 1039 232 ASP CA C 55.01 0.05 1 - 1040 232 ASP CB C 42.31 0.05 1 - 1041 232 ASP N N 120.52 0.05 1 - 1042 233 VAL H H 8.07 0.005 1 - 1043 233 VAL C C 177.32 0.05 1 - 1044 233 VAL CA C 59.48 0.05 1 - 1046 233 VAL N N 109.70 0.05 1 - 1047 234 GLY H H 8.60 0.005 1 - 1048 234 GLY C C 176.15 0.05 1 - 1049 234 GLY CA C 48.38 0.05 1 - 1050 234 GLY N N 116.93 0.05 1 - 1051 235 LYS H H 8.77 0.005 1 - 1052 235 LYS C C 176.81 0.05 1 - 1053 235 LYS CA C 55.23 0.05 1 - 1054 235 LYS CB C 30.79 0.05 1 - 1055 235 LYS N N 126.77 0.05 1 - 1056 236 SER H H 7.74 0.005 1 - 1057 236 SER C C 172.04 0.05 1 - 1058 236 SER CA C 59.17 0.05 1 - 1059 236 SER CB C 63.47 0.05 1 - 1060 236 SER N N 114.85 0.05 1 - 1061 237 LEU H H 8.19 0.005 1 - 1062 237 LEU C C 176.76 0.05 1 - 1063 237 LEU CA C 57.29 0.05 1 - 1064 237 LEU CB C 41.99 0.05 1 - 1065 237 LEU N N 123.02 0.05 1 - 1066 238 LEU H H 8.11 0.005 1 - 1067 238 LEU C C 175.08 0.05 1 - 1068 238 LEU CA C 55.00 0.05 1 - 1069 238 LEU CB C 44.83 0.05 1 - 1070 238 LEU N N 125.28 0.05 1 - 1071 239 GLU H H 7.02 0.005 1 - 1072 239 GLU C C 176.57 0.05 1 - 1073 239 GLU CA C 53.58 0.05 1 - 1074 239 GLU CB C 28.72 0.05 1 - 1075 239 GLU N N 123.84 0.05 1 - 1076 240 GLU H H 8.88 0.005 1 - 1077 240 GLU C C 178.12 0.05 1 - 1078 240 GLU CA C 60.06 0.05 1 - 1079 240 GLU CB C 29.50 0.05 1 - 1080 240 GLU N N 125.38 0.05 1 - 1081 241 ASP H H 8.72 0.005 1 - 1082 241 ASP C C 177.41 0.05 1 - 1083 241 ASP CA C 55.12 0.05 1 - 1084 241 ASP CB C 39.85 0.05 1 - 1085 241 ASP N N 116.25 0.05 1 - 1086 242 LYS H H 7.71 0.005 1 - 1087 242 LYS C C 175.83 0.05 1 - 1088 242 LYS CA C 53.47 0.05 1 - 1089 242 LYS CB C 32.41 0.05 1 - 1090 242 LYS N N 116.21 0.05 1 - 1091 243 ILE H H 7.13 0.005 1 - 1092 243 ILE C C 177.51 0.05 1 - 1093 243 ILE CA C 65.90 0.05 1 - 1094 243 ILE CB C 37.72 0.05 1 - 1095 243 ILE N N 121.94 0.05 1 - 1096 244 GLU H H 8.23 0.005 1 - 1097 244 GLU C C 179.84 0.05 1 - 1098 244 GLU CA C 59.53 0.05 1 - 1099 244 GLU CB C 28.27 0.05 1 - 1100 244 GLU N N 118.46 0.05 1 - 1101 245 LEU H H 7.42 0.005 1 - 1102 245 LEU C C 178.31 0.05 1 - 1103 245 LEU CA C 57.30 0.05 1 - 1104 245 LEU CB C 41.08 0.05 1 - 1105 245 LEU N N 122.69 0.05 1 - 1106 246 ALA H H 7.74 0.005 1 - 1107 246 ALA C C 179.84 0.05 1 - 1108 246 ALA CA C 55.53 0.05 1 - 1109 246 ALA CB C 16.43 0.05 1 - 1110 246 ALA N N 120.75 0.05 1 - 1111 247 LYS H H 7.82 0.005 1 - 1112 247 LYS C C 179.52 0.05 1 - 1113 247 LYS CA C 60.37 0.05 1 - 1114 247 LYS CB C 32.28 0.05 1 - 1115 247 LYS N N 116.95 0.05 1 - 1116 248 SER H H 7.79 0.005 1 - 1117 248 SER C C 177.98 0.05 1 - 1118 248 SER CA C 61.71 0.05 1 - 1119 248 SER CB C 62.57 0.05 1 - 1120 248 SER N N 116.28 0.05 1 - 1121 249 PHE H H 8.27 0.005 1 - 1122 249 PHE C C 178.39 0.05 1 - 1123 249 PHE CA C 56.94 0.05 1 - 1124 249 PHE CB C 37.07 0.05 1 - 1125 249 PHE N N 122.92 0.05 1 - 1126 250 MET H H 7.84 0.005 1 - 1127 250 MET C C 179.38 0.05 1 - 1128 250 MET CA C 60.58 0.05 1 - 1129 250 MET CB C 32.67 0.05 1 - 1130 250 MET N N 118.85 0.05 1 - 1131 251 GLU H H 7.66 0.005 1 - 1132 251 GLU C C 179.15 0.05 1 - 1133 251 GLU CA C 59.31 0.05 1 - 1134 251 GLU CB C 28.98 0.05 1 - 1135 251 GLU N N 119.54 0.05 1 - 1136 252 LYS H H 8.39 0.005 1 - 1137 252 LYS C C 178.58 0.05 1 - 1138 252 LYS CA C 59.72 0.05 1 - 1139 252 LYS CB C 31.89 0.05 1 - 1140 252 LYS N N 122.17 0.05 1 - 1141 253 ALA H H 8.28 0.005 1 - 1142 253 ALA C C 178.96 0.05 1 - 1143 253 ALA CA C 56.11 0.05 1 - 1144 253 ALA CB C 17.46 0.05 1 - 1145 253 ALA N N 120.05 0.05 1 - 1146 254 LYS H H 7.02 0.005 1 - 1147 254 LYS C C 180.36 0.05 1 - 1148 254 LYS CA C 59.39 0.05 1 - 1149 254 LYS CB C 31.96 0.05 1 - 1150 254 LYS N N 116.07 0.05 1 - 1151 255 GLU H H 7.86 0.005 1 - 1152 255 GLU C C 179.05 0.05 1 - 1153 255 GLU CA C 59.37 0.05 1 - 1154 255 GLU CB C 29.69 0.05 1 - 1155 255 GLU N N 120.69 0.05 1 - 1156 256 LYS H H 8.15 0.005 1 - 1157 256 LYS C C 177.23 0.05 1 - 1158 256 LYS CA C 55.63 0.05 1 - 1160 256 LYS N N 115.28 0.05 1 - 1161 257 GLY H H 7.73 0.005 1 - 1162 257 GLY C C 174.98 0.05 1 - 1163 257 GLY CA C 46.39 0.05 1 - 1164 257 GLY N N 108.33 0.05 1 - 1165 258 VAL H H 8.05 0.005 1 - 1166 258 VAL C C 176.48 0.05 1 - 1167 258 VAL CA C 62.16 0.05 1 - 1168 258 VAL CB C 33.80 0.05 1 - 1169 258 VAL N N 122.48 0.05 1 - 1170 259 ARG H H 7.64 0.005 1 - 1171 259 ARG C C 173.12 0.05 1 - 1172 259 ARG CA C 57.21 0.05 1 - 1173 259 ARG CB C 29.37 0.05 1 - 1174 259 ARG N N 127.59 0.05 1 - 1175 260 PHE H H 7.85 0.005 1 - 1176 260 PHE C C 174.56 0.05 1 - 1177 260 PHE CA C 56.64 0.05 1 - 1178 260 PHE CB C 41.99 0.05 1 - 1179 260 PHE N N 128.67 0.05 1 - 1180 261 TYR H H 8.89 0.005 1 - 1181 261 TYR C C 172.56 0.05 1 - 1182 261 TYR CA C 58.37 0.05 1 - 1183 261 TYR CB C 40.82 0.05 1 - 1184 261 TYR N N 127.27 0.05 1 - 1185 262 MET H H 7.89 0.005 1 - 1190 264 VAL H H 7.93 0.005 1 - 1191 264 VAL C C 176.72 0.05 1 - 1192 264 VAL CA C 60.83 0.05 1 - 1193 264 VAL CB C 32.41 0.05 1 - 1194 264 VAL N N 112.53 0.05 1 - 1195 265 ASP H H 7.95 0.005 1 - 1196 265 ASP C C 175.13 0.05 1 - 1197 265 ASP CA C 52.81 0.05 1 - 1198 265 ASP CB C 41.13 0.05 1 - 1199 265 ASP N N 121.33 0.05 1 - 1200 266 VAL H H 9.09 0.005 1 - 1201 266 VAL C C 173.58 0.05 1 - 1202 266 VAL CA C 59.96 0.05 1 - 1203 266 VAL CB C 36.87 0.05 1 - 1204 266 VAL N N 113.92 0.05 1 - 1205 267 VAL H H 8.35 0.005 1 - 1206 267 VAL C C 176.53 0.05 1 - 1207 267 VAL CA C 62.02 0.05 1 - 1208 267 VAL CB C 32.34 0.05 1 - 1209 267 VAL N N 121.66 0.05 1 - 1210 268 VAL H H 9.23 0.005 1 - 1211 268 VAL C C 174.43 0.05 1 - 1212 268 VAL CA C 57.62 0.05 1 - 1213 268 VAL CB C 34.03 0.05 1 - 1214 268 VAL N N 118.91 0.05 1 - 1215 269 ALA H H 8.86 0.005 1 - 1216 269 ALA C C 177.97 0.05 1 - 1217 269 ALA CA C 50.26 0.05 1 - 1218 269 ALA CB C 25.29 0.05 1 - 1219 269 ALA N N 122.63 0.05 1 - 1220 270 ASP H H 8.42 0.005 1 - 1221 270 ASP C C 175.07 0.05 1 - 1223 270 ASP CB C 39.34 0.05 1 - 1224 270 ASP N N 121.19 0.05 1 - 1225 271 ARG H H 7.36 0.005 1 - 1229 273 ALA H H 7.46 0.005 1 - 1234 275 ASP H H 8.12 0.005 1 - 1235 275 ASP C C 175.68 0.05 1 - 1236 275 ASP CA C 52.35 0.05 1 - 1237 275 ASP CB C 39.27 0.05 1 - 1238 275 ASP N N 114.57 0.05 1 - 1239 276 ALA H H 6.89 0.005 1 - 1240 276 ALA C C 178.02 0.05 1 - 1241 276 ALA CA C 52.37 0.05 1 - 1242 276 ALA CB C 21.21 0.05 1 - 1243 276 ALA N N 119.72 0.05 1 - 1244 277 ASN H H 8.70 0.005 1 - 1245 277 ASN C C 175.45 0.05 1 - 1246 277 ASN CA C 54.65 0.05 1 - 1247 277 ASN CB C 39.14 0.05 1 - 1248 277 ASN N N 120.12 0.05 1 - 1249 278 THR H H 8.10 0.005 1 - 1250 278 THR C C 175.12 0.05 1 - 1251 278 THR CA C 59.59 0.05 1 - 1252 278 THR CB C 72.98 0.05 1 - 1253 278 THR N N 113.38 0.05 1 - 1254 279 LYS H H 8.56 0.005 1 - 1255 279 LYS C C 174.24 0.05 1 - 1256 279 LYS CA C 55.44 0.05 1 - 1257 279 LYS CB C 36.23 0.05 1 - 1258 279 LYS N N 117.53 0.05 1 - 1259 280 VAL H H 8.30 0.005 1 - 1260 280 VAL C C 176.95 0.05 1 - 1261 280 VAL CA C 61.92 0.05 1 - 1262 280 VAL CB C 31.96 0.05 1 - 1263 280 VAL N N 122.05 0.05 1 - 1264 281 VAL H H 8.75 0.005 1 - 1269 283 ILE H H 6.86 0.005 1 - 1270 283 ILE C C 173.77 0.05 1 - 1271 283 ILE CA C 62.46 0.05 1 - 1272 283 ILE CB C 39.07 0.05 1 - 1273 283 ILE N N 113.29 0.05 1 - 1274 284 ASP H H 7.57 0.005 1 - 1275 284 ASP C C 176.02 0.05 1 - 1276 284 ASP CA C 52.89 0.05 1 - 1277 284 ASP CB C 39.66 0.05 1 - 1278 284 ASP N N 114.95 0.05 1 - 1279 285 ALA H H 7.63 0.005 1 - 1280 285 ALA C C 176.76 0.05 1 - 1281 285 ALA CA C 50.78 0.05 1 - 1282 285 ALA CB C 19.34 0.05 1 - 1283 285 ALA N N 124.85 0.05 1 - 1284 286 ILE H H 8.74 0.005 1 - 1289 288 ALA H H 8.02 0.005 1 - 1290 288 ALA C C 178.44 0.05 1 - 1291 288 ALA CA C 54.91 0.05 1 - 1292 288 ALA CB C 18.89 0.05 1 - 1293 288 ALA N N 122.04 0.05 1 - 1294 289 ASP H H 8.61 0.005 1 - 1295 289 ASP C C 175.64 0.05 1 - 1296 289 ASP CA C 53.87 0.05 1 - 1297 289 ASP CB C 39.85 0.05 1 - 1298 289 ASP N N 110.71 0.05 1 - 1299 290 TYR H H 7.82 0.005 1 - 1300 290 TYR C C 174.79 0.05 1 - 1301 290 TYR CA C 56.86 0.05 1 - 1302 290 TYR CB C 41.08 0.05 1 - 1303 290 TYR N N 120.79 0.05 1 - 1304 291 SER H H 8.61 0.005 1 - 1305 291 SER C C 173.55 0.05 1 - 1306 291 SER CA C 56.98 0.05 1 - 1307 291 SER CB C 65.48 0.05 1 - 1308 291 SER N N 112.09 0.05 1 - 1309 292 ALA H H 8.48 0.005 1 - 1310 292 ALA C C 176.39 0.05 1 - 1311 292 ALA CA C 52.23 0.05 1 - 1312 292 ALA CB C 17.33 0.05 1 - 1313 292 ALA N N 127.60 0.05 1 - 1314 293 LEU H H 7.97 0.005 1 - 1315 293 LEU C C 175.36 0.05 1 - 1316 293 LEU CA C 54.99 0.05 1 - 1317 293 LEU CB C 42.96 0.05 1 - 1318 293 LEU N N 124.39 0.05 1 - 1319 294 ASP H H 7.88 0.005 1 - 1320 294 ASP C C 176.85 0.05 1 - 1321 294 ASP CA C 53.99 0.05 1 - 1322 294 ASP CB C 43.54 0.05 1 - 1323 294 ASP N N 112.91 0.05 1 - 1324 295 ILE H H 8.65 0.005 1 - 1325 295 ILE C C 176.90 0.05 1 - 1326 295 ILE CA C 61.94 0.05 1 - 1328 295 ILE N N 114.90 0.05 1 - 1329 296 GLY H H 8.06 0.005 1 - 1333 298 LYS H H 10.34 0.005 1 - 1334 298 LYS C C 180.78 0.05 1 - 1335 298 LYS CA C 59.51 0.05 1 - 1336 298 LYS CB C 30.92 0.05 1 - 1337 298 LYS N N 123.47 0.05 1 - 1338 299 THR H H 9.14 0.005 1 - 1339 299 THR C C 175.28 0.05 1 - 1340 299 THR CA C 67.65 0.05 1 - 1341 299 THR CB C 68.32 0.05 1 - 1342 299 THR N N 120.46 0.05 1 - 1343 300 ARG H H 7.76 0.005 1 - 1344 300 ARG C C 177.88 0.05 1 - 1345 300 ARG CA C 60.29 0.05 1 - 1346 300 ARG CB C 30.99 0.05 1 - 1347 300 ARG N N 118.63 0.05 1 - 1348 301 GLU H H 7.03 0.005 1 - 1349 301 GLU C C 177.83 0.05 1 - 1350 301 GLU CA C 59.70 0.05 1 - 1351 301 GLU CB C 29.56 0.05 1 - 1352 301 GLU N N 117.55 0.05 1 - 1353 302 LEU H H 7.51 0.005 1 - 1354 302 LEU C C 179.19 0.05 1 - 1355 302 LEU CA C 57.95 0.05 1 - 1356 302 LEU CB C 42.05 0.05 1 - 1357 302 LEU N N 120.58 0.05 1 - 1358 303 TYR H H 8.56 0.005 1 - 1359 303 TYR C C 178.44 0.05 1 - 1360 303 TYR CA C 57.76 0.05 1 - 1361 303 TYR CB C 35.26 0.05 1 - 1362 303 TYR N N 116.69 0.05 1 - 1363 304 ARG H H 7.86 0.005 1 - 1364 304 ARG C C 177.65 0.05 1 - 1365 304 ARG CA C 60.27 0.05 1 - 1366 304 ARG CB C 29.30 0.05 1 - 1367 304 ARG N N 119.27 0.05 1 - 1368 305 ASP H H 7.52 0.005 1 - 1369 305 ASP C C 178.63 0.05 1 - 1370 305 ASP CA C 57.94 0.05 1 - 1371 305 ASP CB C 39.79 0.05 1 - 1372 305 ASP N N 119.49 0.05 1 - 1373 306 VAL H H 7.20 0.005 1 - 1374 306 VAL C C 180.45 0.05 1 - 1375 306 VAL CA C 65.67 0.05 1 - 1376 306 VAL CB C 31.31 0.05 1 - 1377 306 VAL N N 119.60 0.05 1 - 1378 307 ILE H H 7.87 0.005 1 - 1379 307 ILE C C 177.60 0.05 1 - 1380 307 ILE CA C 66.75 0.05 1 - 1381 307 ILE CB C 37.33 0.05 1 - 1382 307 ILE N N 122.56 0.05 1 - 1383 308 ARG H H 7.91 0.005 1 - 1384 308 ARG C C 177.88 0.05 1 - 1385 308 ARG CA C 59.19 0.05 1 - 1386 308 ARG CB C 30.02 0.05 1 - 1387 308 ARG N N 115.96 0.05 1 - 1388 309 GLU H H 6.93 0.005 1 - 1389 309 GLU C C 176.95 0.05 1 - 1390 309 GLU CA C 55.99 0.05 1 - 1391 309 GLU CB C 30.08 0.05 1 - 1392 309 GLU N N 115.85 0.05 1 - 1393 310 SER H H 7.61 0.005 1 - 1394 310 SER C C 173.12 0.05 1 - 1395 310 SER CA C 59.49 0.05 1 - 1396 310 SER CB C 64.77 0.05 1 - 1397 310 SER N N 114.42 0.05 1 - 1398 311 LYS H H 9.25 0.005 1 - 1399 311 LYS C C 176.76 0.05 1 - 1400 311 LYS CA C 56.21 0.05 1 - 1401 311 LYS CB C 33.45 0.05 1 - 1402 311 LYS N N 123.19 0.05 1 - 1403 312 LEU H H 7.85 0.005 1 - 1404 312 LEU C C 174.94 0.05 1 - 1405 312 LEU CA C 55.34 0.05 1 - 1406 312 LEU CB C 44.58 0.05 1 - 1407 312 LEU N N 125.60 0.05 1 - 1408 313 VAL H H 9.17 0.005 1 - 1409 313 VAL C C 174.28 0.05 1 - 1410 313 VAL CA C 60.39 0.05 1 - 1411 313 VAL CB C 35.13 0.05 1 - 1412 313 VAL N N 127.27 0.05 1 - 1413 314 VAL H H 8.17 0.005 1 - 1414 314 VAL C C 174.49 0.05 1 - 1415 314 VAL CA C 61.05 0.05 1 - 1416 314 VAL CB C 33.83 0.05 1 - 1417 314 VAL N N 124.77 0.05 1 - 1418 315 TRP H H 9.36 0.005 1 - 1419 315 TRP C C 174.62 0.05 1 - 1420 315 TRP CA C 53.12 0.05 1 - 1421 315 TRP CB C 32.86 0.05 1 - 1422 315 TRP N N 129.08 0.05 1 - 1423 316 ASN H H 8.63 0.005 1 - 1425 316 ASN CA C 54.65 0.05 1 - 1427 316 ASN N N 123.52 0.05 1 - 1428 317 GLY H H 8.46 0.005 1 - 1431 319 MET H H 8.29 0.005 1 - 1432 319 MET C C 174.19 0.05 1 - 1433 319 MET CA C 56.29 0.05 1 - 1435 319 MET N N 118.56 0.05 1 - 1436 320 GLY H H 7.60 0.005 1 - 1437 320 GLY C C 173.58 0.05 1 - 1438 320 GLY CA C 46.93 0.05 1 - 1439 320 GLY N N 108.16 0.05 1 - 1440 321 VAL H H 7.78 0.005 1 - 1441 321 VAL C C 174.66 0.05 1 - 1442 321 VAL CA C 60.61 0.05 1 - 1443 321 VAL CB C 28.98 0.05 1 - 1444 321 VAL N N 122.14 0.05 1 - 1445 322 PHE H H 8.20 0.005 1 - 1446 322 PHE C C 173.26 0.05 1 - 1447 322 PHE CA C 59.19 0.05 1 - 1448 322 PHE CB C 38.36 0.05 1 - 1449 322 PHE N N 123.02 0.05 1 - 1450 323 GLU H H 8.94 0.005 1 - 1451 323 GLU C C 177.59 0.05 1 - 1452 323 GLU CA C 59.72 0.05 1 - 1453 323 GLU CB C 27.95 0.05 1 - 1454 323 GLU N N 121.22 0.05 1 - 1455 324 MET H H 7.74 0.005 1 - 1456 324 MET C C 175.69 0.05 1 - 1457 324 MET CA C 54.76 0.05 1 - 1458 324 MET CB C 34.74 0.05 1 - 1459 324 MET N N 117.82 0.05 1 - 1460 325 ASP H H 8.34 0.005 1 - 1461 325 ASP C C 178.44 0.05 1 - 1462 325 ASP CA C 58.20 0.05 1 - 1463 325 ASP CB C 40.56 0.05 1 - 1464 325 ASP N N 124.78 0.05 1 - 1465 326 ALA H H 8.71 0.005 1 - 1466 326 ALA C C 178.91 0.05 1 - 1467 326 ALA CA C 54.20 0.05 1 - 1468 326 ALA CB C 17.40 0.05 1 - 1469 326 ALA N N 118.39 0.05 1 - 1470 327 PHE H H 7.67 0.005 1 - 1471 327 PHE C C 175.22 0.05 1 - 1472 327 PHE CA C 55.30 0.05 1 - 1473 327 PHE CB C 37.59 0.05 1 - 1474 327 PHE N N 114.18 0.05 1 - 1475 328 ALA H H 7.07 0.005 1 - 1476 328 ALA C C 177.84 0.05 1 - 1477 328 ALA CA C 53.32 0.05 1 - 1478 328 ALA CB C 20.37 0.05 1 - 1479 328 ALA N N 118.97 0.05 1 - 1480 329 HIS H H 7.25 0.005 1 - 1481 329 HIS C C 179.52 0.05 1 - 1482 329 HIS CA C 59.93 0.05 1 - 1484 329 HIS N N 117.31 0.05 1 - 1485 330 GLY H H 11.40 0.005 1 - 1489 332 LYS H H 8.10 0.005 1 - 1490 332 LYS C C 177.28 0.05 1 - 1491 332 LYS CA C 60.61 0.05 1 - 1492 332 LYS CB C 31.70 0.05 1 - 1493 332 LYS N N 124.17 0.05 1 - 1494 333 ALA H H 7.90 0.005 1 - 1495 333 ALA C C 180.59 0.05 1 - 1496 333 ALA CA C 54.86 0.05 1 - 1497 333 ALA CB C 17.85 0.05 1 - 1498 333 ALA N N 117.85 0.05 1 - 1499 334 ILE H H 7.00 0.005 1 - 1500 334 ILE C C 176.90 0.05 1 - 1501 334 ILE CA C 62.27 0.05 1 - 1502 334 ILE CB C 35.19 0.05 1 - 1503 334 ILE N N 117.46 0.05 1 - 1504 335 ALA H H 7.94 0.005 1 - 1505 335 ALA C C 179.19 0.05 1 - 1506 335 ALA CA C 55.99 0.05 1 - 1507 335 ALA CB C 18.24 0.05 1 - 1508 335 ALA N N 121.92 0.05 1 - 1509 336 GLU H H 8.86 0.005 1 - 1510 336 GLU C C 178.68 0.05 1 - 1511 336 GLU CA C 59.95 0.05 1 - 1512 336 GLU CB C 29.76 0.05 1 - 1513 336 GLU N N 117.36 0.05 1 - 1514 337 ALA H H 7.46 0.005 1 - 1515 337 ALA C C 180.27 0.05 1 - 1516 337 ALA CA C 54.67 0.05 1 - 1517 337 ALA CB C 18.04 0.05 1 - 1518 337 ALA N N 119.86 0.05 1 - 1519 338 LEU H H 7.65 0.005 1 - 1520 338 LEU C C 179.05 0.05 1 - 1521 338 LEU CA C 57.63 0.05 1 - 1522 338 LEU CB C 41.60 0.05 1 - 1523 338 LEU N N 116.56 0.05 1 - 1524 339 ALA H H 8.23 0.005 1 - 1525 339 ALA C C 179.33 0.05 1 - 1526 339 ALA CA C 54.76 0.05 1 - 1527 339 ALA CB C 19.66 0.05 1 - 1528 339 ALA N N 121.29 0.05 1 - 1529 340 GLU H H 7.54 0.005 1 - 1530 340 GLU C C 176.06 0.05 1 - 1531 340 GLU CA C 56.19 0.05 1 - 1532 340 GLU CB C 30.08 0.05 1 - 1533 340 GLU N N 114.12 0.05 1 - 1534 341 ALA H H 7.09 0.005 1 - 1535 341 ALA C C 177.42 0.05 1 - 1536 341 ALA CA C 51.80 0.05 1 - 1537 341 ALA CB C 16.17 0.05 1 - 1538 341 ALA N N 125.72 0.05 1 - 1539 342 LEU H H 7.84 0.005 1 - 1540 342 LEU C C 178.62 0.05 1 - 1541 342 LEU CA C 57.42 0.05 1 - 1542 342 LEU CB C 41.47 0.05 1 - 1543 342 LEU N N 123.28 0.05 1 - 1544 343 ASP H H 8.42 0.005 1 - 1545 343 ASP C C 174.98 0.05 1 - 1546 343 ASP CA C 54.19 0.05 1 - 1547 343 ASP CB C 41.40 0.05 1 - 1548 343 ASP N N 117.88 0.05 1 - 1549 344 THR H H 7.34 0.005 1 - 1550 344 THR C C 172.88 0.05 1 - 1551 344 THR CA C 62.67 0.05 1 - 1552 344 THR CB C 70.59 0.05 1 - 1553 344 THR N N 117.74 0.05 1 - 1554 345 TYR H H 8.33 0.005 1 - 1555 345 TYR C C 174.47 0.05 1 - 1556 345 TYR CA C 57.86 0.05 1 - 1557 345 TYR CB C 38.49 0.05 1 - 1558 345 TYR N N 131.68 0.05 1 - 1559 346 SER H H 9.79 0.005 1 - 1560 346 SER C C 173.21 0.05 1 - 1561 346 SER CA C 56.22 0.05 1 - 1562 346 SER CB C 66.32 0.05 1 - 1563 346 SER N N 124.11 0.05 1 - 1564 347 VAL H H 8.68 0.005 1 - 1565 347 VAL C C 175.13 0.05 1 - 1566 347 VAL CA C 60.61 0.05 1 - 1567 347 VAL CB C 33.77 0.05 1 - 1568 347 VAL N N 122.83 0.05 1 - 1569 348 ILE H H 8.45 0.005 1 - 1570 348 ILE C C 175.09 0.05 1 - 1571 348 ILE CA C 58.51 0.05 1 - 1573 348 ILE N N 126.34 0.05 1 - 1574 349 GLY H H 8.64 0.005 1 - 1575 349 GLY C C 173.44 0.05 1 - 1576 349 GLY CA C 45.64 0.05 1 - 1577 349 GLY N N 111.01 0.05 1 - 1578 350 GLY H H 6.50 0.005 1 - 1582 352 ASP H H 10.53 0.005 1 - 1583 352 ASP C C 178.53 0.05 1 - 1584 352 ASP CA C 58.40 0.05 1 - 1585 352 ASP CB C 41.02 0.05 1 - 1586 352 ASP N N 124.74 0.05 1 - 1587 353 SER H H 7.66 0.005 1 - 1588 353 SER C C 175.13 0.05 1 - 1589 353 SER CA C 64.10 0.05 1 - 1590 353 SER CB C 62.18 0.05 1 - 1591 353 SER N N 115.58 0.05 1 - 1592 354 ALA H H 7.84 0.005 1 - 1593 354 ALA C C 179.09 0.05 1 - 1594 354 ALA CA C 55.21 0.05 1 - 1595 354 ALA CB C 17.40 0.05 1 - 1596 354 ALA N N 122.35 0.05 1 - 1597 355 ALA H H 6.98 0.005 1 - 1598 355 ALA C C 180.22 0.05 1 - 1599 355 ALA CA C 54.86 0.05 1 - 1600 355 ALA CB C 18.04 0.05 1 - 1601 355 ALA N N 117.73 0.05 1 - 1602 356 ALA H H 7.16 0.005 1 - 1603 356 ALA C C 177.00 0.05 1 - 1604 356 ALA CA C 55.31 0.05 1 - 1605 356 ALA CB C 15.78 0.05 1 - 1606 356 ALA N N 120.24 0.05 1 - 1607 357 VAL H H 6.90 0.005 1 - 1608 357 VAL C C 178.44 0.05 1 - 1609 357 VAL CA C 67.32 0.05 1 - 1610 357 VAL CB C 30.92 0.05 1 - 1611 357 VAL N N 112.98 0.05 1 - 1612 358 GLU H H 7.92 0.005 1 - 1613 358 GLU C C 180.69 0.05 1 - 1614 358 GLU CA C 58.87 0.05 1 - 1615 358 GLU CB C 29.11 0.05 1 - 1616 358 GLU N N 119.71 0.05 1 - 1617 359 LYS H H 7.99 0.005 1 - 1618 359 LYS C C 179.00 0.05 1 - 1619 359 LYS CA C 59.41 0.05 1 - 1620 359 LYS CB C 31.44 0.05 1 - 1621 359 LYS N N 123.91 0.05 1 - 1622 360 PHE H H 7.13 0.005 1 - 1623 360 PHE C C 176.20 0.05 1 - 1624 360 PHE CA C 55.56 0.05 1 - 1626 360 PHE N N 113.78 0.05 1 - 1627 361 GLY H H 8.02 0.005 1 - 1628 361 GLY C C 176.48 0.05 1 - 1629 361 GLY CA C 47.04 0.05 1 - 1630 361 GLY N N 109.31 0.05 1 - 1631 362 LEU H H 7.42 0.005 1 - 1632 362 LEU C C 177.55 0.05 1 - 1633 362 LEU CA C 54.03 0.05 1 - 1634 362 LEU CB C 44.45 0.05 1 - 1635 362 LEU N N 116.39 0.05 1 - 1636 363 ALA H H 8.11 0.005 1 - 1637 363 ALA C C 179.15 0.05 1 - 1638 363 ALA CA C 56.53 0.05 1 - 1639 363 ALA CB C 18.56 0.05 1 - 1640 363 ALA N N 123.70 0.05 1 - 1641 364 ASP H H 8.33 0.005 1 - 1642 364 ASP C C 176.90 0.05 1 - 1643 364 ASP CA C 55.20 0.05 1 - 1644 364 ASP CB C 39.66 0.05 1 - 1645 364 ASP N N 112.90 0.05 1 - 1646 365 LYS H H 7.33 0.005 1 - 1647 365 LYS C C 176.34 0.05 1 - 1648 365 LYS CA C 55.12 0.05 1 - 1649 365 LYS CB C 32.47 0.05 1 - 1650 365 LYS N N 116.68 0.05 1 - 1651 366 MET H H 7.01 0.005 1 - 1652 366 MET C C 176.90 0.05 1 - 1653 366 MET CA C 52.33 0.05 1 - 1654 366 MET CB C 31.96 0.05 1 - 1655 366 MET N N 115.98 0.05 1 - 1656 367 ASP H H 8.41 0.005 1 - 1657 367 ASP C C 177.60 0.05 1 - 1658 367 ASP CA C 58.94 0.05 1 - 1659 367 ASP CB C 40.82 0.05 1 - 1660 367 ASP N N 123.73 0.05 1 - 1661 368 HIS H H 8.02 0.005 1 - 1662 368 HIS C C 173.07 0.05 1 - 1663 368 HIS CA C 57.50 0.05 1 - 1664 368 HIS CB C 34.16 0.05 1 - 1665 368 HIS N N 116.11 0.05 1 - 1666 369 ILE H H 7.36 0.005 1 - 1667 369 ILE C C 175.40 0.05 1 - 1668 369 ILE CA C 58.52 0.05 1 - 1669 369 ILE CB C 36.10 0.05 1 - 1670 369 ILE N N 127.35 0.05 1 - 1671 370 SER H H 9.53 0.005 1 - 1672 370 SER C C 176.58 0.05 1 - 1673 370 SER CA C 56.22 0.05 1 - 1674 370 SER CB C 64.05 0.05 1 - 1675 370 SER N N 119.24 0.05 1 - 1676 371 THR H H 10.27 0.005 1 - 1677 371 THR C C 175.13 0.05 1 - 1678 371 THR CA C 63.68 0.05 1 - 1680 371 THR N N 118.68 0.05 1 - 1681 372 GLY H H 9.15 0.005 1 - 1682 372 GLY C C 171.48 0.05 1 - 1683 372 GLY CA C 45.38 0.05 1 - 1684 372 GLY N N 109.91 0.05 1 - 1685 373 GLY H H 8.53 0.005 1 - 1689 375 ALA H H 7.62 0.005 1 - 1690 375 ALA C C 179.56 0.05 1 - 1691 375 ALA CA C 55.68 0.05 1 - 1692 375 ALA CB C 19.21 0.05 1 - 1693 375 ALA N N 119.85 0.05 1 - 1694 376 SER H H 6.08 0.005 1 - 1695 376 SER C C 176.81 0.05 1 - 1696 376 SER CA C 63.80 0.05 1 - 1697 376 SER CB C 62.50 0.05 1 - 1698 376 SER N N 111.71 0.05 1 - 1699 377 LEU H H 7.93 0.005 1 - 1700 377 LEU C C 178.77 0.05 1 - 1701 377 LEU CA C 58.43 0.05 1 - 1702 377 LEU CB C 41.79 0.05 1 - 1703 377 LEU N N 120.68 0.05 1 - 1704 378 GLU H H 7.51 0.005 1 - 1705 378 GLU C C 179.24 0.05 1 - 1706 378 GLU CA C 60.40 0.05 1 - 1707 378 GLU CB C 28.53 0.05 1 - 1708 378 GLU N N 116.84 0.05 1 - 1709 379 PHE H H 8.18 0.005 1 - 1710 379 PHE C C 180.50 0.05 1 - 1711 379 PHE CA C 61.81 0.05 1 - 1712 379 PHE CB C 39.40 0.05 1 - 1713 379 PHE N N 120.34 0.05 1 - 1714 380 MET H H 8.57 0.005 1 - 1716 380 MET CA C 58.73 0.05 1 - 1717 380 MET CB C 33.57 0.05 1 - 1718 380 MET N N 120.94 0.05 1 - 1719 381 GLU H H 7.87 0.005 1 - 1723 383 LYS H H 6.90 0.005 1 - 1724 383 LYS C C 176.38 0.05 1 - 1725 383 LYS CA C 56.11 0.05 1 - 1726 383 LYS CB C 33.25 0.05 1 - 1727 383 LYS N N 119.42 0.05 1 - 1728 384 GLN H H 8.21 0.005 1 - 1730 384 GLN CA C 54.80 0.05 1 - 1731 384 GLN CB C 28.07 0.05 1 - 1732 384 GLN N N 119.73 0.05 1 - 1733 385 LEU H H 8.74 0.005 1 - 1737 387 GLY H H 8.59 0.005 1 - 1738 387 GLY C C 174.05 0.05 1 - 1739 387 GLY CA C 46.06 0.05 1 - 1740 387 GLY N N 100.61 0.05 1 - 1741 388 VAL H H 7.27 0.005 1 - 1742 388 VAL C C 178.40 0.05 1 - 1743 388 VAL CA C 64.78 0.05 1 - 1744 388 VAL CB C 32.54 0.05 1 - 1745 388 VAL N N 116.91 0.05 1 - 1746 389 VAL H H 7.95 0.005 1 - 1747 389 VAL C C 176.85 0.05 1 - 1748 389 VAL CA C 65.54 0.05 1 - 1749 389 VAL CB C 31.89 0.05 1 - 1750 389 VAL N N 116.87 0.05 1 - 1751 390 ALA H H 6.88 0.005 1 - 1752 390 ALA C C 177.18 0.05 1 - 1753 390 ALA CA C 53.10 0.05 1 - 1754 390 ALA CB C 19.02 0.05 1 - 1755 390 ALA N N 116.76 0.05 1 - 1756 391 LEU H H 7.16 0.005 1 - 1757 391 LEU C C 177.65 0.05 1 - 1758 391 LEU CA C 54.20 0.05 1 - 1759 391 LEU CB C 41.66 0.05 1 - 1760 391 LEU N N 114.28 0.05 1 - 1761 392 GLU H H 8.49 0.005 1 - 1762 392 GLU C C 177.00 0.05 1 - 1763 392 GLU CA C 57.96 0.05 1 - 1764 392 GLU CB C 31.24 0.05 1 - 1765 392 GLU N N 121.85 0.05 1 - 1766 393 ASP H H 8.34 0.005 1 - 1767 393 ASP C C 176.48 0.05 1 - 1768 393 ASP CA C 55.29 0.05 1 - 1769 393 ASP CB C 41.92 0.05 1 - 1770 393 ASP N N 122.99 0.05 1 - 1771 394 LYS H H 7.91 0.005 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr16466.str.corr b/train_model/shifts/bmr16466.str.corr deleted file mode 100644 index 5666255..0000000 --- a/train_model/shifts/bmr16466.str.corr +++ /dev/null @@ -1,1120 +0,0 @@ -data_16466 - -#Corrected using PDB structure: 5HPGA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 39 I HA 5.17 4.41 -# 75 L HA 2.32 3.95 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.03 N/A N/A N/A -0.02 -0.10 -# -#bmr16466.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr16466.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A -0.02 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 N/A N/A N/A +/-0.45 +/-0.09 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.787 N/A N/A N/A 0.873 0.651 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.151 N/A N/A N/A 1.931 0.399 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Solution structure and functional characterization of human plasminogen kringle 5 -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Battistel Marcos D. . - 2 Grishaev Alexander . . - 3 An 'Seong Soo' A. . - 4 Castellino Francis J. . - 5 Llinas Miguel . . - - stop_ - - _BMRB_accession_number 16466 - _BMRB_flat_file_name bmr16466.str - _Entry_type new - _Submission_date 2009-08-21 - _Accession_date 2009-08-21 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details . - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 469 - '15N chemical shifts' 95 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2009-12-11 original author . - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title 'Solution structure and functional characterization of human plasminogen kringle 5.' - _Citation_status published - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID 19821587 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Battistel Marcos D. . - 2 Grishaev Alexander . . - 3 An 'Seong Soo A' . . - 4 Castellino Francis J. . - 5 Llinas Miguel . . - - stop_ - - _Journal_abbreviation Biochemistry - _Journal_name_full Biochemistry - _Journal_volume 48 - _Journal_issue 43 - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first 10208 - _Page_last 10219 - _Year 2009 - _Details . - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name PROTEIN - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - entity $rK5 - - stop_ - - _System_molecular_weight . - _System_physical_state native - _System_oligomer_state ? - _System_paramagnetic no - _System_thiol_state . - _Database_query_date . - _Details . - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_rK5 - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common rK5 - _Molecular_mass 9569.646 - _Mol_thiol_state 'all disulfide bound' - _Details . - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 86 - _Mol_residue_sequence -; -SNADCMFGNGKGYRGKRVTT -VTGTPCQDWAAQEPHRHSIF -TPETNPRAGLEKNYCRNPDG -DVGGPWCYTTNPRKLYDYCD -VPQCAA -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 SER 2 ASN 3 ALA 4 ASP 5 CYS - 6 MET 7 PHE 8 GLY 9 ASN 10 GLY - 11 LYS 12 GLY 13 TYR 14 ARG 15 GLY - 16 LYS 17 ARG 18 VAL 19 THR 20 THR - 21 VAL 22 THR 23 GLY 24 THR 25 PRO - 26 CYS 27 GLN 28 ASP 29 TRP 30 ALA - 31 ALA 32 GLN 33 GLU 34 PRO 35 HIS - 36 ARG 37 HIS 38 SER 39 ILE 40 PHE - 41 THR 42 PRO 43 GLU 44 THR 45 ASN - 46 PRO 47 ARG 48 ALA 49 GLY 50 LEU - 51 GLU 52 LYS 53 ASN 54 TYR 55 CYS - 56 ARG 57 ASN 58 PRO 59 ASP 60 GLY - 61 ASP 62 VAL 63 GLY 64 GLY 65 PRO - 66 TRP 67 CYS 68 TYR 69 THR 70 THR - 71 ASN 72 PRO 73 ARG 74 LYS 75 LEU - 76 TYR 77 ASP 78 TYR 79 CYS 80 ASP - 81 VAL 82 PRO 83 GLN 84 CYS 85 ALA - 86 ALA - - stop_ - - _Sequence_homology_query_date 2009-12-12 - _Sequence_homology_query_revised_last_date 2009-12-12 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 2KNF "Solution Structure And Functional Characterization Of Human Plasminogen Kringle 5" 100.00 86 100.00 100.00 1.88e-44 - PDB 5HPG "Structure And Ligand Determinants Of The Recombinant Kringle 5 Domain Of Human Plasminogen" 96.51 84 100.00 100.00 1.10e-42 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $rK5 Human 9606 Eukaryota Metazoa Homo sapiens - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Variant - _Vector_name - - $rK5 'recombinant technology' . Pichia pastoris GS115 (Met+) 'not applicable' - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - D2O 10 % 'natural abundance' - H2O 90 % 'natural abundance' - 'sodium phosphate' 50 mM 'natural abundance' - AMCHA 11 mM 'natural abundance' - $rK5 2.2 mM 'natural abundance' - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_ARIA - _Saveframe_category software - - _Name ARIA - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Linge, O'Donoghue and Nilges' . . - - stop_ - - loop_ - _Task - - 'chemical shift assignment' - refinement - 'structure solution' - - stop_ - - _Details . - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DRX - _Field_strength 500 - _Details . - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_2D_1H-15N_HSQC_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $sample_1 - -save_ - - -save_2D_1H-1H_TOCSY_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-1H TOCSY' - _Sample_label $sample_1 - -save_ - - -save_2D_DQF-COSY_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D DQF-COSY' - _Sample_label $sample_1 - -save_ - - -save_2D_1H-1H_NOESY_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-1H NOESY' - _Sample_label $sample_1 - -save_ - - -save_3D_HNHA_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNHA' - _Sample_label $sample_1 - -save_ - - -save_3D_1H-15N_NOESY_6 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 1H-15N NOESY' - _Sample_label $sample_1 - -save_ - - -save_3D_1H-15N_TOCSY_7 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 1H-15N TOCSY' - _Sample_label $sample_1 - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 298 . K - pH 5.1 . pH - pressure 1 . atm - 'ionic strength' 0.1 . M - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - dioxane H 1 'methylene protons' ppm 3.75 internal direct . . . 1.0 - DSS N 15 'methyl protons' ppm 0 na indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# The values other than 1 are used for those atoms with different # -# chemical shifts that cannot be assigned to stereospecific atoms # -# or to specific residues or chains. # -# # -# Index Value Definition # -# # -# 1 Unique (including isolated methyl protons, # -# geminal atoms, and geminal methyl # -# groups with identical chemical shifts) # -# (e.g. ILE HD11, HD12, HD13 protons) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups (e.g. ASP HB2 and HB3 # -# protons, LEU CD1 and CD2 carbons, or # -# LEU HD11, HD12, HD13 and HD21, HD22, # -# HD23 methyl protons) # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. TYR HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. LYS HG and # -# HD protons or TRP HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # -# 6 Intermolecular ambiguities (e.g. ASP 31 CA # -# in monomer 1 and ASP 31 CA in monomer 2 # -# of an asymmetrical homodimer, duplex # -# DNA assignments, or other assignments # -# that may apply to atoms in one or more # -# molecule in the molecular assembly) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Experiment_label - - '2D 1H-15N HSQC' - '2D 1H-1H TOCSY' - '2D DQF-COSY' - '2D 1H-1H NOESY' - '3D HNHA' - '3D 1H-15N NOESY' - '3D 1H-15N TOCSY' - - stop_ - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name entity - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 SER H H 8.40 0.000 1 - 2 1 SER HA H 4.25 0.033 1 - 3 1 SER HB2 H 4.78 0.019 2 - 4 1 SER N N 123.55 0.122 1 - 5 2 ASN H H 8.15 0.002 1 - 6 2 ASN HA H 4.62 0.019 1 - 7 2 ASN HB2 H 2.66 0.045 2 - 8 2 ASN HD21 H 6.88 0.004 2 - 9 2 ASN HD22 H 7.52 0.001 2 - 10 2 ASN N N 117.90 0.165 1 - 11 2 ASN ND2 N 112.24 0.120 1 - 12 3 ALA H H 8.34 0.001 1 - 13 3 ALA HA H 4.23 0.005 1 - 14 3 ALA HB H 1.35 0.005 1 - 15 3 ALA N N 124.08 0.136 1 - 16 4 ASP H H 8.41 0.001 1 - 17 4 ASP HA H 4.83 0.016 1 - 18 4 ASP HB2 H 2.41 0.016 2 - 19 4 ASP HB3 H 2.96 0.021 2 - 20 4 ASP N N 120.98 0.170 1 - 21 5 CYS H H 8.04 0.001 1 - 22 5 CYS HA H 4.95 0.000 1 - 23 5 CYS HB2 H 2.91 0.001 2 - 24 5 CYS N N 118.03 0.146 1 - 25 6 MET H H 9.17 0.001 1 - 26 6 MET HA H 5.10 0.001 1 - 27 6 MET HB2 H 1.38 0.013 2 - 28 6 MET HB3 H 2.10 0.006 2 - 29 6 MET N N 117.49 0.006 1 - 30 7 PHE H H 9.29 0.002 1 - 31 7 PHE HA H 4.96 0.004 1 - 32 7 PHE HB2 H 2.85 0.001 2 - 33 7 PHE HB3 H 3.12 0.004 2 - 34 7 PHE HD1 H 7.30 0.016 3 - 35 7 PHE HD2 H 7.30 0.016 3 - 36 7 PHE HE1 H 7.25 0.001 3 - 37 7 PHE HE2 H 7.25 0.001 3 - 38 7 PHE HZ H 7.15 0.001 1 - 39 7 PHE N N 119.59 0.054 1 - 40 8 GLY H H 9.31 0.003 1 - 41 8 GLY HA2 H 3.82 0.001 . - 42 8 GLY HA3 H 4.04 0.011 2 - 43 8 GLY N N 115.27 0.028 1 - 44 9 ASN H H 8.56 0.003 1 - 45 9 ASN HA H 4.79 0.002 1 - 46 9 ASN HB2 H 2.83 0.007 2 - 47 9 ASN HB3 H 3.04 0.006 2 - 48 9 ASN HD21 H 6.83 0.001 2 - 49 9 ASN HD22 H 6.88 0.001 2 - 50 9 ASN N N 121.17 0.035 1 - 51 9 ASN ND2 N 109.61 0.035 1 - 52 10 GLY H H 8.65 0.002 1 - 53 10 GLY HA2 H 3.97 0.010 . - 54 10 GLY HA3 H 4.24 0.000 2 - 55 10 GLY N N 104.96 0.034 1 - 56 11 LYS H H 8.62 0.001 1 - 57 11 LYS HA H 4.40 0.001 1 - 58 11 LYS HB2 H 1.93 0.001 2 - 59 11 LYS HD2 H 1.78 0.001 2 - 60 11 LYS HG2 H 1.65 0.023 2 - 61 11 LYS N N 124.77 0.146 1 - 62 12 GLY H H 8.67 0.001 1 - 63 12 GLY HA2 H 3.72 0.005 . - 64 12 GLY HA3 H 4.25 0.001 2 - 65 12 GLY N N 102.65 0.163 1 - 66 13 TYR H H 7.63 0.001 1 - 67 13 TYR HA H 4.46 0.001 1 - 68 13 TYR HB2 H 3.36 0.274 2 - 69 13 TYR HB3 H 3.19 0.047 2 - 70 13 TYR HD1 H 7.25 0.012 3 - 71 13 TYR HD2 H 7.25 0.012 3 - 72 13 TYR HE1 H 6.90 0.014 3 - 73 13 TYR HE2 H 6.90 0.014 3 - 74 13 TYR N N 120.57 0.161 1 - 75 14 ARG H H 9.25 0.002 1 - 76 14 ARG HA H 4.11 0.006 1 - 77 14 ARG HB2 H 1.95 0.005 2 - 78 14 ARG HE H 6.91 0.003 1 - 79 14 ARG HG2 H 1.49 0.023 2 - 80 14 ARG N N 131.33 0.029 1 - 81 14 ARG NE N 104.87 0.066 1 - 82 15 GLY H H 4.28 0.006 1 - 83 15 GLY HA2 H 3.51 0.025 . - 84 15 GLY HA3 H 3.71 0.010 2 - 85 15 GLY N N 104.86 0.029 1 - 86 16 LYS H H 8.78 0.000 1 - 87 16 LYS HA H 4.17 0.011 1 - 88 16 LYS HB2 H 1.19 0.001 2 - 89 16 LYS HB3 H 2.04 0.001 2 - 90 16 LYS HD2 H 0.70 0.006 2 - 91 16 LYS HE2 H 2.93 0.031 2 - 92 16 LYS HG2 H 1.49 0.001 2 - 93 16 LYS N N 116.38 0.008 1 - 94 17 ARG H H 7.49 0.000 1 - 95 17 ARG HA H 4.36 0.000 1 - 96 17 ARG HB2 H 1.79 0.000 2 - 97 17 ARG HB3 H 2.09 0.003 2 - 98 17 ARG HD2 H 3.54 0.011 2 - 99 17 ARG HD3 H 4.16 0.005 2 - 100 17 ARG HE H 8.34 0.004 1 - 101 17 ARG HG2 H 1.28 0.011 2 - 102 17 ARG N N 121.43 0.009 1 - 103 17 ARG NE N 119.00 0.160 1 - 104 18 VAL H H 8.30 0.000 1 - 105 18 VAL HA H 5.00 0.001 1 - 106 18 VAL HB H 2.72 0.006 1 - 107 18 VAL HG1 H 0.91 0.004 . - 108 18 VAL HG2 H 0.98 0.019 . - 109 18 VAL N N 113.22 0.078 1 - 110 19 THR H H 7.21 0.000 1 - 111 19 THR HA H 5.10 0.004 1 - 112 19 THR HB H 3.82 0.013 1 - 113 19 THR HG2 H 1.07 0.011 . - 114 19 THR N N 111.35 0.074 1 - 115 20 THR H H 8.52 0.004 1 - 116 20 THR HA H 4.61 0.002 1 - 117 20 THR HB H 3.89 0.020 1 - 118 20 THR HG2 H 1.19 0.003 . - 119 20 THR N N 110.26 0.058 1 - 120 21 VAL H H 9.18 0.001 1 - 121 21 VAL HA H 4.05 0.000 1 - 122 21 VAL HB H 2.09 0.007 1 - 123 21 VAL HG1 H 1.00 0.002 . - 124 21 VAL HG2 H 1.12 0.097 . - 125 21 VAL N N 116.61 0.074 1 - 126 22 THR H H 7.38 0.004 1 - 127 22 THR HA H 4.52 0.025 1 - 128 22 THR HG2 H 1.25 0.015 . - 129 22 THR N N 108.20 0.002 1 - 130 23 GLY H H 8.35 0.001 1 - 131 23 GLY HA2 H 3.61 0.001 . - 132 23 GLY HA3 H 4.36 0.018 2 - 133 23 GLY N N 110.64 0.129 1 - 134 24 THR H H 7.33 0.001 1 - 135 24 THR HA H 4.42 0.012 1 - 136 24 THR HB H 3.91 0.003 1 - 137 24 THR HG2 H 1.38 0.003 . - 138 24 THR N N 119.03 0.148 1 - 139 25 PRO HA H 4.60 0.000 1 - 140 25 PRO HB2 H 2.29 0.296 2 - 141 25 PRO HB3 H 2.51 0.003 2 - 142 25 PRO HG2 H 1.91 0.001 2 - 143 26 CYS H H 8.45 0.002 1 - 144 26 CYS HA H 4.71 0.017 1 - 145 26 CYS HB2 H 2.72 0.001 2 - 146 26 CYS HB3 H 3.08 0.001 2 - 147 26 CYS N N 123.72 0.083 1 - 148 27 GLN H H 9.56 0.004 1 - 149 27 GLN HA H 3.95 0.006 1 - 150 27 GLN HB2 H 1.22 0.005 2 - 151 27 GLN HB3 H 1.63 0.012 2 - 152 27 GLN HE21 H 5.86 0.002 2 - 153 27 GLN HE22 H 7.33 0.008 2 - 154 27 GLN HG2 H 2.10 0.200 2 - 155 27 GLN HG3 H 2.60 0.028 2 - 156 27 GLN N N 126.60 0.158 1 - 157 27 GLN NE2 N 108.24 0.040 1 - 158 28 ASP H H 8.85 0.002 1 - 159 28 ASP HA H 4.42 0.003 1 - 160 28 ASP HB2 H 2.53 0.003 2 - 161 28 ASP HB3 H 2.58 0.013 2 - 162 28 ASP N N 126.80 0.178 1 - 163 29 TRP H H 7.98 0.002 1 - 164 29 TRP HA H 4.20 0.037 1 - 165 29 TRP HB2 H 1.26 0.021 2 - 166 29 TRP HB3 H 2.93 0.003 2 - 167 29 TRP HD1 H 7.25 0.008 1 - 168 29 TRP HE1 H 11.92 0.001 1 - 169 29 TRP HE3 H 8.26 0.003 1 - 170 29 TRP HH2 H 5.16 0.003 1 - 171 29 TRP HZ2 H 7.63 0.003 1 - 172 29 TRP HZ3 H 6.90 0.003 1 - 173 29 TRP N N 123.86 0.104 1 - 174 29 TRP NE1 N 132.64 0.042 1 - 175 30 ALA H H 9.10 0.001 1 - 176 30 ALA HA H 4.33 0.011 1 - 177 30 ALA HB H 1.57 0.003 . - 178 30 ALA N N 114.81 0.096 1 - 179 31 ALA H H 7.86 0.001 1 - 180 31 ALA HA H 4.60 0.001 1 - 181 31 ALA HB H 1.76 0.002 . - 182 31 ALA N N 119.35 0.132 1 - 183 32 GLN H H 6.84 0.001 1 - 184 32 GLN HA H 4.25 0.005 1 - 185 32 GLN HB2 H 1.71 0.043 2 - 186 32 GLN HB3 H 1.85 0.008 2 - 187 32 GLN HE21 H 6.63 0.001 2 - 188 32 GLN HE22 H 7.65 0.006 2 - 189 32 GLN HG2 H 2.08 0.006 2 - 190 32 GLN HG3 H 2.18 0.034 2 - 191 32 GLN N N 115.13 0.128 1 - 192 32 GLN NE2 N 113.44 0.037 1 - 193 33 GLU H H 8.73 0.000 1 - 194 33 GLU HA H 4.46 0.009 1 - 195 33 GLU HB2 H 1.44 0.008 2 - 196 33 GLU HB3 H 2.09 0.008 2 - 197 33 GLU HG2 H 2.35 0.005 2 - 198 33 GLU HG3 H 2.68 0.005 2 - 199 33 GLU N N 118.53 0.126 1 - 200 34 PRO HA H 4.51 0.006 1 - 201 34 PRO HB2 H 2.40 0.003 2 - 202 34 PRO HD2 H 3.34 0.003 2 - 203 34 PRO HG2 H 1.82 0.006 2 - 204 35 HIS H H 9.74 0.004 1 - 205 35 HIS HA H 4.86 0.024 1 - 206 35 HIS HB2 H 2.92 0.008 2 - 207 35 HIS HB3 H 3.37 0.013 2 - 208 35 HIS N N 117.85 0.031 1 - 209 36 ARG H H 9.26 0.004 1 - 210 36 ARG HA H 4.37 0.001 1 - 211 36 ARG HD2 H 3.84 0.033 2 - 212 36 ARG N N 119.87 0.010 1 - 213 37 HIS H H 8.49 0.004 1 - 214 37 HIS HA H 4.97 0.000 1 - 215 37 HIS HB2 H 2.77 0.002 2 - 216 37 HIS HB3 H 3.07 0.001 2 - 217 37 HIS HD1 H 11.58 0.001 1 - 218 37 HIS HD2 H 7.10 0.001 1 - 219 37 HIS HE1 H 9.55 0.008 1 - 220 37 HIS N N 118.64 0.124 1 - 221 37 HIS ND1 N 103.27 0.008 1 - 222 38 SER H H 8.61 0.001 1 - 223 38 SER HA H 4.52 0.023 1 - 224 38 SER HB2 H 1.83 0.006 2 - 225 38 SER HB3 H 3.28 0.001 2 - 226 38 SER N N 126.24 0.030 1 - 227 39 ILE H H 8.19 0.014 1 - 228 39 ILE HA H 5.20 0.013 1 - 229 39 ILE HB H 2.26 0.003 1 - 230 39 ILE HD1 H 0.86 0.003 . - 231 39 ILE HG12 H 0.90 0.001 2 - 232 39 ILE HG2 H 1.35 0.017 . - 233 39 ILE N N 106.45 0.129 1 - 234 40 PHE H H 8.16 0.007 1 - 235 40 PHE HA H 4.10 0.005 1 - 236 40 PHE HB2 H 3.41 0.004 2 - 237 40 PHE HB3 H 4.36 0.009 2 - 238 40 PHE HD1 H 7.38 0.015 3 - 239 40 PHE HD2 H 7.38 0.015 3 - 240 40 PHE HE1 H 7.44 0.003 3 - 241 40 PHE HE2 H 7.44 0.003 3 - 242 40 PHE HZ H 7.39 0.003 1 - 243 40 PHE N N 116.30 0.149 1 - 244 41 THR H H 7.25 0.005 1 - 245 41 THR HA H 4.50 0.001 1 - 246 41 THR HB H 3.38 0.014 1 - 247 41 THR N N 113.90 0.014 1 - 248 42 PRO HA H 4.17 0.092 1 - 249 42 PRO HB2 H 2.33 0.093 2 - 250 42 PRO HB3 H 2.33 0.073 2 - 251 42 PRO HD2 H 2.55 0.013 2 - 252 42 PRO HD3 H 3.73 0.007 2 - 253 42 PRO HG2 H 1.76 0.003 2 - 254 43 GLU H H 7.82 0.004 1 - 255 43 GLU HA H 4.16 0.006 1 - 256 43 GLU HB2 H 1.99 0.006 2 - 257 43 GLU HB3 H 2.28 0.003 2 - 258 43 GLU N N 112.01 0.121 1 - 259 44 THR H H 7.86 0.006 1 - 260 44 THR HA H 4.21 0.008 1 - 261 44 THR N N 109.95 0.091 1 - 262 45 ASN H H 7.83 0.004 1 - 263 45 ASN HA H 5.36 0.002 1 - 264 45 ASN HB2 H 2.43 0.001 2 - 265 45 ASN HB3 H 2.63 0.004 2 - 266 45 ASN HD21 H 7.36 0.005 2 - 267 45 ASN HD22 H 8.13 0.001 2 - 268 45 ASN N N 118.27 0.114 1 - 269 45 ASN ND2 N 114.81 0.031 1 - 270 46 PRO HD2 H 3.32 0.000 2 - 271 46 PRO HD3 H 3.59 0.002 2 - 272 46 PRO HG2 H 1.58 0.375 2 - 273 47 ARG H H 8.78 0.001 1 - 274 47 ARG HA H 4.59 0.006 1 - 275 47 ARG HB2 H 1.75 0.001 2 - 276 47 ARG HB3 H 2.10 0.005 2 - 277 47 ARG HD2 H 3.22 0.003 2 - 278 47 ARG HD3 H 4.79 0.004 2 - 279 47 ARG HE H 7.30 0.001 1 - 280 47 ARG HG2 H 1.58 0.032 2 - 281 47 ARG N N 117.72 0.128 1 - 282 47 ARG NE N 116.96 0.037 1 - 283 48 ALA H H 7.14 0.003 1 - 284 48 ALA HA H 4.44 0.002 1 - 285 48 ALA HB H 1.34 0.008 . - 286 48 ALA N N 119.51 0.117 1 - 287 49 GLY H H 8.26 0.001 1 - 288 49 GLY HA2 H 3.51 0.005 . - 289 49 GLY HA3 H 3.84 0.001 2 - 290 49 GLY N N 108.40 0.132 1 - 291 50 LEU H H 9.14 0.001 1 - 292 50 LEU HA H 3.27 0.000 1 - 293 50 LEU HB2 H 0.41 0.003 2 - 294 50 LEU HB3 H 1.60 0.001 2 - 295 50 LEU HD1 H -1.09 0.004 . - 296 50 LEU HD2 H 0.37 0.005 . - 297 50 LEU HG H 1.08 0.006 1 - 298 50 LEU N N 121.59 0.007 1 - 299 51 GLU H H 7.65 0.001 1 - 300 51 GLU HA H 4.50 0.006 1 - 301 51 GLU HB2 H 1.96 0.021 2 - 302 51 GLU HB3 H 2.14 0.084 2 - 303 51 GLU N N 124.45 0.055 1 - 304 52 LYS H H 8.88 0.004 1 - 305 52 LYS HA H 3.62 0.002 1 - 306 52 LYS HB2 H 1.06 0.002 2 - 307 52 LYS HB3 H 1.37 0.013 2 - 308 52 LYS HG2 H 1.63 0.006 2 - 309 52 LYS N N 117.99 0.062 1 - 310 53 ASN H H 7.87 0.001 1 - 311 53 ASN HA H 4.57 0.001 1 - 312 53 ASN HB2 H 2.26 0.003 2 - 313 53 ASN HB3 H 2.94 0.008 2 - 314 53 ASN HD21 H 6.58 0.001 2 - 315 53 ASN HD22 H 7.53 0.003 2 - 316 53 ASN N N 122.81 0.002 1 - 317 53 ASN ND2 N 107.86 0.121 1 - 318 54 TYR H H 7.42 0.001 1 - 319 54 TYR HA H 4.99 0.006 1 - 320 54 TYR HB2 H 2.73 0.003 2 - 321 54 TYR HB3 H 3.32 0.025 2 - 322 54 TYR HD1 H 7.03 0.001 3 - 323 54 TYR HD2 H 7.03 0.001 3 - 324 54 TYR HE1 H 6.71 0.016 3 - 325 54 TYR HE2 H 6.71 0.016 3 - 326 54 TYR N N 112.85 0.017 1 - 327 55 CYS H H 8.92 0.001 1 - 328 55 CYS HA H 4.49 0.013 1 - 329 55 CYS HB2 H 2.40 0.003 2 - 330 55 CYS HB3 H 3.38 0.012 2 - 331 55 CYS N N 118.73 0.163 1 - 332 56 ARG H H 9.47 0.000 1 - 333 56 ARG HA H 4.86 0.015 1 - 334 56 ARG HB2 H 1.32 0.013 2 - 335 56 ARG HD2 H 3.28 0.003 2 - 336 56 ARG HD3 H 3.28 0.009 2 - 337 56 ARG HE H 7.22 0.001 1 - 338 56 ARG HG2 H 1.82 0.008 2 - 339 56 ARG HG3 H 1.80 0.049 2 - 340 56 ARG N N 123.51 0.007 1 - 341 56 ARG NE N 117.38 0.004 1 - 342 57 ASN H H 8.42 0.003 1 - 343 57 ASN HA H 5.54 0.003 1 - 344 57 ASN HB2 H 1.89 0.001 2 - 345 57 ASN HB3 H 2.99 0.007 2 - 346 57 ASN HD21 H 7.37 0.001 2 - 347 57 ASN HD22 H 8.04 0.004 2 - 348 57 ASN N N 113.27 0.004 1 - 349 57 ASN ND2 N 104.29 0.023 1 - 350 58 PRO HA H 4.45 0.004 1 - 351 58 PRO HB2 H 1.78 0.003 2 - 352 58 PRO HB3 H 2.35 0.003 2 - 353 58 PRO HD2 H 3.08 0.017 2 - 354 58 PRO HD3 H 3.57 0.003 2 - 355 58 PRO HG2 H 1.01 0.001 2 - 356 58 PRO HG3 H 1.45 0.003 2 - 357 59 ASP H H 9.55 0.038 1 - 358 59 ASP HA H 4.79 0.001 1 - 359 59 ASP HB2 H 2.88 0.028 2 - 360 59 ASP HB3 H 3.05 0.006 2 - 361 59 ASP N N 114.53 0.169 1 - 362 60 GLY H H 7.44 0.007 1 - 363 60 GLY HA2 H 3.31 0.003 . - 364 60 GLY HA3 H 3.80 0.003 2 - 365 60 GLY N N 109.62 0.128 1 - 366 61 ASP H H 9.13 0.025 1 - 367 61 ASP HA H 4.37 0.006 1 - 368 61 ASP HB2 H 3.17 0.002 2 - 369 61 ASP N N 123.24 0.164 1 - 370 62 VAL H H 8.87 0.007 1 - 371 62 VAL HA H 4.00 0.001 1 - 372 62 VAL HB H 2.26 0.000 1 - 373 62 VAL HG1 H 1.02 0.006 . - 374 62 VAL HG2 H 1.04 0.013 . - 375 62 VAL N N 127.98 0.380 1 - 376 63 GLY H H 9.86 0.018 1 - 377 63 GLY HA2 H 2.79 0.001 . - 378 63 GLY HA3 H 3.70 0.007 2 - 379 63 GLY N N 109.46 0.121 1 - 380 64 GLY H H 7.72 0.011 1 - 381 64 GLY HA2 H 4.31 0.008 . - 382 64 GLY HA3 H 4.36 0.000 2 - 383 64 GLY N N 107.35 0.134 1 - 384 65 PRO HA H 4.00 0.001 1 - 385 65 PRO HB2 H 1.73 0.006 2 - 386 65 PRO HG2 H 1.52 0.023 2 - 387 66 TRP H H 8.89 0.001 1 - 388 66 TRP HA H 5.34 0.001 1 - 389 66 TRP HB2 H 2.41 0.047 2 - 390 66 TRP HB3 H 2.95 0.019 2 - 391 66 TRP HD1 H 7.83 0.001 1 - 392 66 TRP HE1 H 10.83 0.001 1 - 393 66 TRP HE3 H 6.70 0.018 1 - 394 66 TRP HH2 H 6.75 0.021 1 - 395 66 TRP HZ2 H 6.00 0.010 1 - 396 66 TRP HZ3 H 5.39 0.000 1 - 397 66 TRP N N 122.94 0.028 1 - 398 66 TRP NE1 N 130.46 0.036 1 - 399 67 CYS H H 8.67 0.001 1 - 400 67 CYS HA H 4.43 0.013 1 - 401 67 CYS HB2 H 2.92 0.002 2 - 402 67 CYS HB3 H 3.32 0.004 2 - 403 67 CYS N N 109.11 0.082 1 - 404 68 TYR H H 8.09 0.001 1 - 405 68 TYR HA H 5.17 0.002 1 - 406 68 TYR HB2 H 2.28 0.002 2 - 407 68 TYR HB3 H 2.63 0.004 2 - 408 68 TYR HD1 H 6.78 0.000 3 - 409 68 TYR HD2 H 6.78 0.000 3 - 410 68 TYR HE1 H 6.85 0.042 3 - 411 68 TYR HE2 H 6.85 0.042 3 - 412 68 TYR N N 121.94 0.062 1 - 413 69 THR H H 7.81 0.005 1 - 414 69 THR HA H 5.25 0.003 1 - 415 69 THR HB H 4.29 0.000 1 - 416 69 THR HG1 H 6.01 0.001 1 - 417 69 THR HG2 H 1.00 0.001 . - 418 69 THR N N 111.49 0.078 1 - 419 70 THR H H 7.78 0.001 1 - 420 70 THR HA H 3.98 0.004 1 - 421 70 THR HB H 4.79 0.000 1 - 422 70 THR HG2 H 1.10 0.004 . - 423 70 THR N N 104.99 0.071 1 - 424 71 ASN H H 8.71 0.001 1 - 425 71 ASN HA H 5.04 0.005 1 - 426 71 ASN HB2 H 2.77 0.002 2 - 427 71 ASN HB3 H 3.23 0.003 2 - 428 71 ASN HD21 H 7.12 0.002 2 - 429 71 ASN HD22 H 7.79 0.000 2 - 430 71 ASN N N 122.49 0.036 1 - 431 71 ASN ND2 N 112.17 0.007 1 - 432 72 PRO HA H 3.77 0.000 1 - 433 72 PRO HB2 H 2.55 0.000 2 - 434 72 PRO HD2 H 4.27 0.006 2 - 435 72 PRO HG2 H 1.93 0.000 2 - 436 73 ARG H H 8.04 0.002 1 - 437 73 ARG HA H 4.38 0.004 1 - 438 73 ARG HB2 H 2.07 0.008 2 - 439 73 ARG HD2 H 3.23 0.006 2 - 440 73 ARG HE H 7.20 0.013 1 - 441 73 ARG HG2 H 1.64 0.000 2 - 442 73 ARG N N 113.03 0.008 1 - 443 73 ARG NE N 117.78 0.040 1 - 444 74 LYS H H 7.66 0.002 1 - 445 74 LYS HA H 4.60 0.001 1 - 446 74 LYS HB2 H 1.92 0.014 2 - 447 74 LYS HD2 H 1.26 0.002 2 - 448 74 LYS HG2 H 0.99 0.002 2 - 449 74 LYS N N 121.69 0.035 1 - 450 75 LEU H H 8.80 0.008 1 - 451 75 LEU HA H 2.35 0.002 1 - 452 75 LEU N N 130.46 0.054 1 - 453 76 TYR H H 7.15 0.007 1 - 454 76 TYR HA H 5.41 0.006 1 - 455 76 TYR HB2 H 2.22 0.004 2 - 456 76 TYR HB3 H 2.54 0.001 2 - 457 76 TYR HD1 H 6.20 0.001 3 - 458 76 TYR HD2 H 6.20 0.001 3 - 459 76 TYR N N 107.87 0.075 1 - 460 77 ASP H H 8.56 0.006 1 - 461 77 ASP HA H 4.09 0.001 1 - 462 77 ASP HB2 H 2.34 0.004 2 - 463 77 ASP HB3 H 2.52 0.004 2 - 464 77 ASP N N 116.15 0.010 1 - 465 78 TYR H H 8.72 0.004 1 - 466 78 TYR HA H 4.58 0.019 1 - 467 78 TYR HB2 H 2.52 0.001 2 - 468 78 TYR HB3 H 3.31 0.004 2 - 469 78 TYR HD1 H 7.16 0.001 3 - 470 78 TYR HD2 H 7.16 0.001 3 - 471 78 TYR HE1 H 6.74 0.006 3 - 472 78 TYR HE2 H 6.74 0.006 3 - 473 78 TYR N N 118.18 0.048 1 - 474 79 CYS H H 8.72 0.001 1 - 475 79 CYS HA H 4.76 0.010 1 - 476 79 CYS HB2 H 2.96 0.009 2 - 477 79 CYS HB3 H 3.12 0.000 2 - 478 79 CYS N N 116.73 0.040 1 - 479 80 ASP H H 9.09 0.001 1 - 480 80 ASP HA H 4.57 0.003 1 - 481 80 ASP HB2 H 2.31 0.007 2 - 482 80 ASP HB3 H 2.85 0.006 2 - 483 80 ASP N N 122.17 0.006 1 - 484 81 VAL H H 7.78 0.006 1 - 485 81 VAL HA H 4.10 0.006 1 - 486 81 VAL HB H 1.94 0.004 1 - 487 81 VAL HG1 H 0.36 0.001 . - 488 81 VAL HG2 H 0.37 0.000 . - 489 81 VAL N N 123.85 0.095 1 - 490 82 PRO HA H 4.49 0.030 1 - 491 82 PRO HB2 H 2.26 0.002 2 - 492 82 PRO HD2 H 3.44 0.013 2 - 493 82 PRO HD3 H 3.72 0.007 2 - 494 82 PRO HG2 H 1.92 0.054 2 - 495 83 GLN H H 8.60 0.001 1 - 496 83 GLN HA H 4.74 0.002 1 - 497 83 GLN HB2 H 1.93 0.001 2 - 498 83 GLN HB3 H 2.10 0.000 2 - 499 83 GLN HE21 H 7.59 0.004 2 - 500 83 GLN HE22 H 7.71 0.000 2 - 501 83 GLN HG2 H 2.50 0.006 2 - 502 83 GLN N N 119.07 0.037 1 - 503 83 GLN NE2 N 114.02 0.001 1 - 504 84 CYS H H 8.87 0.001 1 - 505 84 CYS HA H 4.37 0.004 1 - 506 84 CYS HB2 H 1.45 0.015 2 - 507 84 CYS HB3 H 2.87 0.005 2 - 508 84 CYS N N 123.73 0.016 1 - 509 85 ALA H H 8.56 0.001 1 - 510 85 ALA HA H 4.35 0.009 1 - 511 85 ALA HB H 1.41 0.004 . - 512 85 ALA N N 125.62 0.003 1 - 513 86 ALA H H 7.96 0.001 1 - 514 86 ALA HA H 4.17 0.004 1 - 515 86 ALA HB H 1.39 0.001 . - 516 86 ALA N N 128.78 0.035 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr16566.str.corr b/train_model/shifts/bmr16566.str.corr deleted file mode 100644 index c04b779..0000000 --- a/train_model/shifts/bmr16566.str.corr +++ /dev/null @@ -1,906 +0,0 @@ -data_16566 - -#Corrected using PDB structure: 7TIMB -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A 0.07 -0.27 0.13 N/A N/A -# -#bmr16566.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr16566.str file): -#HA CA CB CO N HN -#N/A -0.10 -0.10 +0.13 N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A +/-0.16 +/-0.14 +/-0.26 N/A N/A -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A 0.976 0.997 0.870 N/A N/A -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A 0.821 0.713 1.034 N/A N/A -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -D-G3P-bound WT yeast Triosephosphate Isomerase (TIM) -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Xu Yimin . . - 2 Lorieau Justin . . - 3 McDermott Ann E. . - - stop_ - - _BMRB_accession_number 16566 - _BMRB_flat_file_name bmr16566.str - _Entry_type new - _Submission_date 2009-10-19 - _Accession_date 2009-10-19 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details . - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '13C chemical shifts' 296 - '15N chemical shifts' 20 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2009-12-03 original author . - - stop_ - - loop_ - _Related_BMRB_accession_number - _Relationship - - 16565 'apo form of WT_yeast_TIM' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title 'Triosephosphate Isomerase: (15)N and (13)C Chemical Shift Assignments and Conformational Change upon Ligand Binding by Magic-Angle Spinning Solid-State NMR Spectroscopy.' - _Citation_status published - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID 19854202 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Xu Yimin . . - 2 Lorieau Justin . . - 3 McDermott Ann E. . - - stop_ - - _Journal_abbreviation 'J. Mol. Biol.' - _Journal_name_full 'Journal of molecular biology' - _Journal_volume . - _Journal_issue . - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first . - _Page_last . - _Year 2009 - _Details . - - loop_ - _Keyword - - 'triosephosphate isomerase' - 'solid-state NMR' - 'sequential assignment' - 'crystal packing' - 'conformational change' - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name 'WT yeast TIM homodimer' - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - 'WT TIM chain 1' $WT_yeast_TIM_homodimer - 'WT TIM chain 2' $WT_yeast_TIM_homodimer - 'G3P, 1' $G3P - 'G3P, 2' $G3P - - stop_ - - _System_molecular_weight 26620 - _System_physical_state native - _System_oligomer_state ? - _System_paramagnetic no - _System_thiol_state . - _Database_query_date . - _Details . - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_WT_yeast_TIM_homodimer - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common WT_yeast_TIM_homodimer - _Molecular_mass . - _Mol_thiol_state 'all free' - _Details . - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 248 - _Mol_residue_sequence -; -MARTFFVGGNFKLNGSKQSI -KEIVERLNTASIPENVEVVI -CPPATYLDYSVSLVKKPQVT -VGAQNAYLKASGAFTGENSV -DQIKDVGAKWVILGHSERRS -YFHEDDKFIADKTKFALGQG -VGVILCIGETLEEKKAGKTL -DVVERQLNAVLEEVKDWTNV -VVAYEPVWAIGTGLAATPED -AQDIHASIRKFLASKLGDKA -ASELRILYGGSANGSNAVTF -KDKADVDGFLVGGASLKPEF -VDIINSRN -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 ALA 3 ARG 4 THR 5 PHE - 6 PHE 7 VAL 8 GLY 9 GLY 10 ASN - 11 PHE 12 LYS 13 LEU 14 ASN 15 GLY - 16 SER 17 LYS 18 GLN 19 SER 20 ILE - 21 LYS 22 GLU 23 ILE 24 VAL 25 GLU - 26 ARG 27 LEU 28 ASN 29 THR 30 ALA - 31 SER 32 ILE 33 PRO 34 GLU 35 ASN - 36 VAL 37 GLU 38 VAL 39 VAL 40 ILE - 41 CYS 42 PRO 43 PRO 44 ALA 45 THR - 46 TYR 47 LEU 48 ASP 49 TYR 50 SER - 51 VAL 52 SER 53 LEU 54 VAL 55 LYS - 56 LYS 57 PRO 58 GLN 59 VAL 60 THR - 61 VAL 62 GLY 63 ALA 64 GLN 65 ASN - 66 ALA 67 TYR 68 LEU 69 LYS 70 ALA - 71 SER 72 GLY 73 ALA 74 PHE 75 THR - 76 GLY 77 GLU 78 ASN 79 SER 80 VAL - 81 ASP 82 GLN 83 ILE 84 LYS 85 ASP - 86 VAL 87 GLY 88 ALA 89 LYS 90 TRP - 91 VAL 92 ILE 93 LEU 94 GLY 95 HIS - 96 SER 97 GLU 98 ARG 99 ARG 100 SER - 101 TYR 102 PHE 103 HIS 104 GLU 105 ASP - 106 ASP 107 LYS 108 PHE 109 ILE 110 ALA - 111 ASP 112 LYS 113 THR 114 LYS 115 PHE - 116 ALA 117 LEU 118 GLY 119 GLN 120 GLY - 121 VAL 122 GLY 123 VAL 124 ILE 125 LEU - 126 CYS 127 ILE 128 GLY 129 GLU 130 THR - 131 LEU 132 GLU 133 GLU 134 LYS 135 LYS - 136 ALA 137 GLY 138 LYS 139 THR 140 LEU - 141 ASP 142 VAL 143 VAL 144 GLU 145 ARG - 146 GLN 147 LEU 148 ASN 149 ALA 150 VAL - 151 LEU 152 GLU 153 GLU 154 VAL 155 LYS - 156 ASP 157 TRP 158 THR 159 ASN 160 VAL - 161 VAL 162 VAL 163 ALA 164 TYR 165 GLU - 166 PRO 167 VAL 168 TRP 169 ALA 170 ILE - 171 GLY 172 THR 173 GLY 174 LEU 175 ALA - 176 ALA 177 THR 178 PRO 179 GLU 180 ASP - 181 ALA 182 GLN 183 ASP 184 ILE 185 HIS - 186 ALA 187 SER 188 ILE 189 ARG 190 LYS - 191 PHE 192 LEU 193 ALA 194 SER 195 LYS - 196 LEU 197 GLY 198 ASP 199 LYS 200 ALA - 201 ALA 202 SER 203 GLU 204 LEU 205 ARG - 206 ILE 207 LEU 208 TYR 209 GLY 210 GLY - 211 SER 212 ALA 213 ASN 214 GLY 215 SER - 216 ASN 217 ALA 218 VAL 219 THR 220 PHE - 221 LYS 222 ASP 223 LYS 224 ALA 225 ASP - 226 VAL 227 ASP 228 GLY 229 PHE 230 LEU - 231 VAL 232 GLY 233 GLY 234 ALA 235 SER - 236 LEU 237 LYS 238 PRO 239 GLU 240 PHE - 241 VAL 242 ASP 243 ILE 244 ILE 245 ASN - 246 SER 247 ARG 248 ASN - - stop_ - - _Sequence_homology_query_date 2009-12-05 - _Sequence_homology_query_revised_last_date 2009-12-05 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - BMRB 16565 WT_yeast_TIM_homodimer 100.00 248 100.00 100.00 5.14e-141 - BMRB 7216 "Triosephosphate isomerase" 100.00 248 99.19 100.00 9.38e-140 - PDB 1I45 "Yeast Triosephosphate Isomerase (Mutant)" 100.00 248 98.79 99.60 7.81e-139 - PDB 1NEY "Triosephosphate Isomerase In Complex With Dhap" 99.19 247 98.78 99.59 1.96e-137 - PDB 1NF0 "Triosephosphate Isomerase In Complex With Dhap" 99.60 247 98.79 99.60 4.90e-138 - PDB 1YPI "Structure Of Yeast Triosephosphate Isomerase At 1.9- Angstroms Resolution" 99.60 247 100.00 100.00 3.02e-140 - PDB 2YPI "Crystallographic Analysis Of The Complex Between Triosephosphate Isomerase And 2-Phosphoglycolate At 2.5- Angstroms Resolution. Implications For Catalysis" 99.60 247 100.00 100.00 3.02e-140 - PDB 3YPI "Electrophilic Catalysis In Triosephosphase Isomerase: The Role Of Histidine-95" 99.60 247 99.60 99.60 1.81e-139 - PDB 7TIM "Structure Of The Triosephosphate Isomerase- Phosphoglycolohydroxamate Complex: An Analogue Of The Intermediate On The Reaction Pathway" 99.60 247 100.00 100.00 3.02e-140 - EMBL CAA89080 "Tpi1p [Saccharomyces cerevisiae]" 100.00 248 100.00 100.00 5.14e-141 - EMBL CAY78558 "Tpi1p [Saccharomyces cerevisiae EC1118]" 100.00 248 100.00 100.00 5.14e-141 - GB AAA88757 "triose phosphate isomerase [Saccharomyces cerevisiae]" 100.00 248 100.00 100.00 5.14e-141 - GB AAS55980 "YDR050C [Saccharomyces cerevisiae]" 100.00 248 100.00 100.00 5.14e-141 - GB EDN60396 "triosephosphate isomerase [Saccharomyces cerevisiae YJM789]" 100.00 248 100.00 100.00 5.14e-141 - GB EDV08247 "triosephosphate isomerase [Saccharomyces cerevisiae RM11-1a]" 100.00 248 100.00 100.00 5.14e-141 - GB EDZ73195 "YDR050Cp-like protein [Saccharomyces cerevisiae AWRI1631]" 100.00 248 100.00 100.00 5.14e-141 - REF NP_010335 "Tpi1p [Saccharomyces cerevisiae]" 100.00 248 100.00 100.00 5.14e-141 - SP P00942 "RecName: Full=Triosephosphate isomerase; Short=TIM; AltName: Full=Triose-phosphate isomerase" 100.00 248 100.00 100.00 5.14e-141 - - stop_ - -save_ - - - ############# - # Ligands # - ############# - -save_G3P - _Saveframe_category ligand - - _Mol_type non-polymer - _Name_common "G3P (SN-GLYCEROL-3-PHOSPHATE)" - _BMRB_code . - _PDB_code G3P - _Molecular_mass 172.074 - _Mol_charge 0 - _Mol_paramagnetic . - _Mol_aromatic no - _Details -; -Information obtained from PDB's Chemical Component Dictionary -at http://wwpdb-remediation.rutgers.edu/downloads.html -Downloaded on Tue Jun 9 14:14:34 2009 -; - - loop_ - _Atom_name - _PDB_atom_name - _Atom_type - _Atom_chirality - _Atom_charge - _Atom_oxidation_number - _Atom_unpaired_electrons - - O1 O1 O . 0 . ? - C1 C1 C . 0 . ? - C2 C2 C . 0 . ? - O2 O2 O . 0 . ? - C3 C3 C . 0 . ? - O1P O1P O . 0 . ? - O4P O4P O . 0 . ? - O2P O2P O . 0 . ? - O3P O3P O . 0 . ? - P P P . 0 . ? - HO1 HO1 H . 0 . ? - H11 H11 H . 0 . ? - H12 H12 H . 0 . ? - H2 H2 H . 0 . ? - HO2 HO2 H . 0 . ? - H31 H31 H . 0 . ? - H32 H32 H . 0 . ? - HOP3 HOP3 H . 0 . ? - HOP4 HOP4 H . 0 . ? - - stop_ - - loop_ - _Bond_order - _Bond_atom_one_atom_name - _Bond_atom_two_atom_name - _PDB_bond_atom_one_atom_name - _PDB_bond_atom_two_atom_name - - SING O1 C1 O1 C1 - SING C1 C2 C1 C2 - SING C2 O2 C2 O2 - SING C2 C3 C2 C3 - SING C3 O1P C3 O1P - SING O1P P O1P P - SING O4P P O4P P - DOUB O2P P O2P P - SING O3P P O3P P - SING O1 HO1 O1 HO1 - SING C1 H11 C1 H11 - SING C1 H12 C1 H12 - SING C2 H2 C2 H2 - SING O2 HO2 O2 HO2 - SING C3 H31 C3 H31 - SING C3 H32 C3 H32 - SING O3P HOP3 O3P HOP3 - SING O4P HOP4 O4P HOP4 - - stop_ - - _Mol_thiol_state . - _Sequence_homology_query_date . - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $WT_yeast_TIM_homodimer 'E. coli' 562 Eubacteria . Escherichia coli - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $WT_yeast_TIM_homodimer 'recombinant technology' . Escherichia coli . pKK223-3 - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type microcrystals - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $WT_yeast_TIM_homodimer 7 mM '[U-100% 13C; U-100% 15N]' - $G3P 35 mM 'natural abundance' - Tris-HCl 50 mM 'natural abundance' - NaCl 50 mM 'natural abundance' - EDTA 1 mM 'natural abundance' - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_SPARKY - _Saveframe_category software - - _Name SPARKY - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - Goddard . . - - stop_ - - loop_ - _Task - - 'chemical shift assignment' - - stop_ - - _Details . - -save_ - - -save_NMRPipe - _Saveframe_category software - - _Name NMRPipe - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . - - stop_ - - loop_ - _Task - - processing - - stop_ - - _Details . - -save_ - - -save_NMRDraw - _Saveframe_category software - - _Name NMRDraw - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . - - stop_ - - loop_ - _Task - - 'data analysis' - - stop_ - - _Details . - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DRX - _Field_strength 750 - _Details . - -save_ - - -save_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DRX - _Field_strength 900 - _Details . - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_2D_13C-13C_DARR_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 13C-13C DARR' - _Sample_label $sample_1 - -save_ - - -save_2D_15N-13C_DCP_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 15N-13C DCP' - _Sample_label $sample_1 - -save_ - - -save_3D_15N-13C-13C_DCP-DARR_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 15N-13C-13C DCP-DARR' - _Sample_label $sample_1 - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details -; -Ligand was added in a 5:1 ratio to enzyme. Ligand saturation was monitored by -measured inhibition of the enzyme activity. The ligand and the precipitant were -dissolved in 10 mM Tris-HCl, pH 6.8 at 4 C to minimize the ionic strength. -Addition of the magnesium salt of the ligand did not change the solution pH. -After an hour of incubation at 4 C, 40% (w/v) PEG4K was added to reach the -final concentration of 15%. After an overnight incubation at 4 C, crystals were -visible. A typical 4 mm SSNMR Varian rotor contained 20 mg of hydrated, -microcrystalline protein, approximately 35 μl of sample. -; - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 277 . K - pH 6.8 . pH - pressure 1 . atm - 'ionic strength' 150 . mM - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS C 13 'methyl carbon' ppm 40.26 internal direct . . . 1.0 - DSS N 15 'methyl carbon' ppm 40.26 internal indirect . . . 0.40297969151024825976999280014533 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# The values other than 1 are used for those atoms with different # -# chemical shifts that cannot be assigned to stereospecific atoms # -# or to specific residues or chains. # -# # -# Index Value Definition # -# # -# 1 Unique (including isolated methyl protons, # -# geminal atoms, and geminal methyl # -# groups with identical chemical shifts) # -# (e.g. ILE HD11, HD12, HD13 protons) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups (e.g. ASP HB2 and HB3 # -# protons, LEU CD1 and CD2 carbons, or # -# LEU HD11, HD12, HD13 and HD21, HD22, # -# HD23 methyl protons) # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. TYR HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. LYS HG and # -# HD protons or TRP HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # -# 6 Intermolecular ambiguities (e.g. ASP 31 CA # -# in monomer 1 and ASP 31 CA in monomer 2 # -# of an asymmetrical homodimer, duplex # -# DNA assignments, or other assignments # -# that may apply to atoms in one or more # -# molecule in the molecular assembly) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Experiment_label - - '2D 13C-13C DARR' - '2D 15N-13C DCP' - '3D 15N-13C-13C DCP-DARR' - - stop_ - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name 'WT TIM chain 1' - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 4 4 THR CG2 C 23.80 0.2 1 - 6 5 PHE CG C 139.40 0.2 1 - 11 11 PHE CA C 56.40 0.2 1 - 12 14 ASN C C 172.93 0.2 1 - 13 14 ASN CA C 52.70 0.2 1 - 21 17 LYS CA C 62.10 0.2 1 - 22 17 LYS CB C 30.80 0.2 1 - 23 20 ILE CA C 65.10 0.2 1 - 24 20 ILE CB C 36.70 0.2 1 - 28 23 ILE CG2 C 15.80 0.2 1 - 30 28 ASN CA C 55.10 0.2 1 - 31 28 ASN CB C 38.40 0.2 1 - 34 29 THR CB C 69.90 0.2 1 - 35 29 THR CG2 C 21.50 0.2 1 - 38 30 ALA CA C 52.00 0.2 1 - 39 30 ALA CB C 20.10 0.2 1 - 41 31 SER CB C 62.30 0.2 1 - 43 32 ILE CD1 C 14.80 0.2 1 - 44 32 ILE CG2 C 17.50 0.2 1 - 47 34 GLU C C 177.63 0.2 1 - 49 34 GLU CD C 183.80 0.2 1 - 56 44 ALA CA C 54.70 0.2 1 - 57 44 ALA CB C 17.00 0.2 1 - 60 45 THR CG2 C 21.60 0.2 1 - 67 51 VAL CA C 67.20 0.2 1 - 68 51 VAL CB C 30.90 0.2 1 - 70 53 LEU CA C 54.90 0.2 1 - 71 53 LEU CB C 45.20 0.2 1 - 76 60 THR C C 172.73 0.2 1 - 77 60 THR CA C 59.60 0.2 1 - 78 60 THR CB C 73.00 0.2 1 - 79 60 THR CG2 C 23.20 0.2 1 - 80 62 GLY CA C 44.90 0.2 1 - 81 62 GLY N N 114.20 0.3 1 - 82 63 ALA C C 178.43 0.2 1 - 83 63 ALA CA C 48.50 0.2 1 - 84 63 ALA CB C 23.10 0.2 1 - 87 65 ASN C C 173.63 0.2 1 - 88 65 ASN CA C 53.10 0.2 1 - 91 66 ALA CA C 51.90 0.2 1 - 92 66 ALA CB C 21.70 0.2 1 - 93 68 LEU C C 171.13 0.2 1 - 94 68 LEU CA C 53.70 0.2 1 - 95 68 LEU CB C 38.70 0.2 1 - 99 70 ALA C C 178.33 0.2 1 - 100 70 ALA CA C 53.00 0.2 1 - 101 70 ALA CB C 20.20 0.2 1 - 103 71 SER CA C 56.10 0.2 1 - 104 71 SER CB C 65.70 0.2 1 - 106 73 ALA CA C 50.60 0.2 1 - 109 74 PHE CB C 38.70 0.2 1 - 111 75 THR CA C 66.80 0.2 1 - 112 75 THR CB C 70.00 0.2 1 - 113 75 THR CG2 C 21.00 0.2 1 - 114 76 GLY CA C 46.10 0.2 1 - 131 95 HIS CD2 C 117.30 0.2 1 - 132 95 HIS CE1 C 137.30 0.2 1 - 133 99 ARG CA C 59.00 0.2 1 - 134 99 ARG CB C 30.10 0.2 1 - 136 100 SER CB C 62.90 0.2 1 - 137 101 TYR CA C 59.90 0.2 1 - 138 101 TYR CB C 38.20 0.2 1 - 139 102 PHE CA C 57.20 0.2 1 - 140 102 PHE CB C 38.70 0.2 1 - 143 103 HIS CD2 C 118.20 0.2 1 - 144 103 HIS CG C 132.80 0.2 1 - 148 104 GLU CD C 182.00 0.2 1 - 149 104 GLU CG C 38.10 0.2 1 - 169 127 ILE CA C 59.50 0.2 1 - 170 127 ILE CB C 41.90 0.2 1 - 178 130 THR CG2 C 21.80 0.2 1 - 179 134 LYS C C 181.63 0.2 1 - 188 146 GLN CD C 182.30 0.2 1 - 190 146 GLN CB C 29.20 0.2 1 - 197 156 ASP CA C 52.20 0.2 1 - 198 156 ASP CB C 42.00 0.2 1 - 202 158 THR CG2 C 21.00 0.2 1 - 211 168 TRP CD1 C 126.10 0.3 1 - 212 169 ALA CA C 51.70 0.2 1 - 213 169 ALA CB C 18.10 0.2 1 - 214 170 ILE CA C 60.50 0.2 1 - 216 172 THR C C 175.23 0.2 1 - 217 172 THR CA C 61.60 0.2 1 - 218 172 THR CB C 71.00 0.2 1 - 219 172 THR CG2 C 21.90 0.2 1 - 221 173 GLY CA C 44.70 0.2 1 - 230 177 THR CG2 C 22.80 0.2 1 - 231 184 ILE CA C 62.40 0.2 1 - 232 184 ILE CB C 37.30 0.2 1 - 233 184 ILE CG1 C 29.30 0.2 1 - 235 185 HIS CD2 C 119.20 0.2 1 - 236 185 HIS CG C 128.80 0.2 1 - 247 200 ALA C C 181.93 0.2 1 - 248 200 ALA CA C 54.70 0.2 1 - 249 200 ALA CB C 19.10 0.2 1 - 251 201 ALA CB C 17.70 0.2 1 - 255 203 GLU CD C 183.60 0.2 1 - 259 209 GLY CA C 44.50 0.2 1 - 261 210 GLY CA C 48.40 0.2 1 - 274 219 THR CG2 C 22.20 0.2 1 - 275 223 LYS C C 176.73 0.2 1 - 277 223 LYS CB C 28.30 0.2 1 - 278 224 ALA C C 178.13 0.2 1 - 283 226 VAL CB C 30.80 0.2 1 - 289 229 PHE CG C 138.90 0.2 1 - 291 232 GLY C C 175.33 0.2 1 - 296 235 SER C C 173.53 0.2 1 - 297 235 SER CB C 64.20 0.2 1 - 303 239 GLU CD C 182.40 0.2 1 - 305 243 ILE CA C 66.10 0.2 1 - 306 243 ILE CB C 37.60 0.2 1 - 307 244 ILE CA C 65.60 0.2 1 - 308 244 ILE CB C 37.50 0.2 1 - 309 245 ASN CA C 54.10 0.2 1 - 310 245 ASN CB C 39.70 0.2 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr1658.str.corr b/train_model/shifts/bmr1658.str.corr deleted file mode 100644 index 74fd313..0000000 --- a/train_model/shifts/bmr1658.str.corr +++ /dev/null @@ -1,601 +0,0 @@ -data_1658 - -#Corrected using PDB structure: 1RN1B -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A N/A N/A N/A -0.66 N/A -# -#bmr1658.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr1658.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A -0.66 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A N/A N/A N/A +/-0.36 N/A -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A N/A N/A N/A 0.893 N/A -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A N/A N/A N/A 1.715 N/A -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Two-dimensional 1H, 15N-NMR investigation of uniformly 15N-labeled ribonuclease -T1 (Complete assignment of 15N resonances) -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Schmidt Jurgen M. . - 2 Thuring Harald . . - 3 Werner Angela . . - 4 Ruterjans Heinz . . - 5 Quaas Rainer . . - 6 Hahn Ulrich . . - - stop_ - - _BMRB_accession_number 1658 - _BMRB_flat_file_name bmr1658.str - _Entry_type revision - _Submission_date 1995-07-31 - _Accession_date 1996-03-25 - _Entry_origination BMRB - _NMR_STAR_version 2.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '15N chemical shifts' 120 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' - 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' - 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full -; - Schmidt, Jurgen M., Thuring, Harald, Werner, Angela, Ruterjans, Heinz, - Quaas, Rainer, Hahn, Ulrich, - "Two-dimensional 1H, 15N-NMR investigation of uniformly 15N-labeled - ribonuclease T1 (Complete assignment of 15N resonances)," - Eur. J. Biochem. 197, 643-653 (1991). -; - _Citation_title -; -Two-dimensional 1H, 15N-NMR investigation of uniformly 15N-labeled ribonuclease -T1 (Complete assignment of 15N resonances) -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Schmidt Jurgen M. . - 2 Thuring Harald . . - 3 Werner Angela . . - 4 Ruterjans Heinz . . - 5 Quaas Rainer . . - 6 Hahn Ulrich . . - - stop_ - - _Journal_abbreviation 'Eur. J. Biochem.' - _Journal_volume 197 - _Page_first 643 - _Page_last 653 - _Year 1991 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_ribonuclease_T1 - _Saveframe_category molecular_system - - _Mol_system_name 'ribonuclease T1' - _Abbreviation_common ? - - loop_ - _Mol_system_component_name - _Mol_label - - 'ribonuclease T1' $ribonuclease_T1 - - stop_ - - _System_physical_state ? - _System_oligomer_state ? - _System_paramagnetic ? - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1RNT "Ribonuclease T1(E.C.3.1.27.3) Isozyme-2(Prime)-Guanylic Acid Complex" . - PDB 1BVI "A Chain A, Ribonuclease T1 (Wildtype) Complexed With 2'gmp" . - PDB 8RNT "Ribonuclease T1 (E.C.3.1.27.3) Complex With Zn2+" . - PDB 9RNT "Ribonuclease T1 (E.C.3.1.27.3) Complex With Ca2+" . - PDB 5RNT "Ribonuclease T1 (E.C.3.1.27.3) Complex With Guanosine-3',5'-Bisphosphate" . - PDB 6GSP "Ribonuclease T13'- Gmp, 15 Weeks" . - PDB 1GSP "Ribonuclease T1 Complexed With 2',3'-Cgps, 1 Day" . - PDB 1RGC "A Chain A, Ribonuclease T1 (E.C.3.1.27.3) Mutant With Gln 25 Replaced By Lys (Q25k) Complex With 3'-Guanylic Acid" . - PDB 2BU4 "A Chain A, Ribonuclease T1 Complex With 2'gmp" . - PDB 1BU4 "Ribonuclease 1 Complex With 2'gmp" . - PDB 3GSP "Ribonuclease T1 Complexed With 2',3'-Cgps + 3'-Gmp, 4 Days" . - PDB 7GSP "A Chain A, Ribonuclease T12',3'-Cgps, Non-Productive" . - PDB 6RNT "Ribonuclease T1 (E.C.3.1.27.3) Complex With 2'-Adenylic Acid" . - PDB 5GSP "Ribonuclease T13'-Gmp, 9 Weeks" . - PDB 4BU4 "A Chain A, Ribonuclease T1 Complex With 2'gmp" . - PDB 3RNT "Lys 25-Ribonuclease T1 (Lys 25-RNase T1) (E.C.3.1.27.3) Complex With Vanadate (V)" . - PDB 2RNT "Lys 25-Ribonuclease T1 (Lys 25-RNase T1) (E.C.3.1.27.3) Complex With Guanylyl-2(Prime),5(Prime)-Guanosine" . - PDB 2GSP "Ribonuclease T12',3'-Cgps And 3'-Gmp, 2 Days" . - PDB 5BU4 "A Chain A, Ribonuclease T1 Complex With 2'gmp" . - PDB 3BU4 "A Chain A, Ribonuclease T1 Complex With 2'gmp" . - PDB 1RGA "Ribonuclease T1 (E.C.3.1.27.3) Isozyme Complex With 3'-Guanylic Acid And Guanosine" . - PDB 4GSP "Ribonuclease T1 Complexed With 2',3'-Cgps + 3'-Gmp, 7 Days" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_ribonuclease_T1 - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common 'ribonuclease T1' - _Abbreviation_common ? - _Enzyme_commission_number 3.1.27.3 - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 104 - _Mol_residue_sequence -; -ACDYTCGSNCYSSSDVSYAQ -AAGYKLHEDGETVGSNSYPH -KYNNYEGFDSSVSSPYYEWP -ILSSGDVYSGGSPGADRVVF -NENNQLAGVITHTGASGNNF -VECT -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 ALA 2 CYS 3 ASP 4 TYR 5 THR - 6 CYS 7 GLY 8 SER 9 ASN 10 CYS - 11 TYR 12 SER 13 SER 14 SER 15 ASP - 16 VAL 17 SER 18 TYR 19 ALA 20 GLN - 21 ALA 22 ALA 23 GLY 24 TYR 25 LYS - 26 LEU 27 HIS 28 GLU 29 ASP 30 GLY - 31 GLU 32 THR 33 VAL 34 GLY 35 SER - 36 ASN 37 SER 38 TYR 39 PRO 40 HIS - 41 LYS 42 TYR 43 ASN 44 ASN 45 TYR - 46 GLU 47 GLY 48 PHE 49 ASP 50 SER - 51 SER 52 VAL 53 SER 54 SER 55 PRO - 56 TYR 57 TYR 58 GLU 59 TRP 60 PRO - 61 ILE 62 LEU 63 SER 64 SER 65 GLY - 66 ASP 67 VAL 68 TYR 69 SER 70 GLY - 71 GLY 72 SER 73 PRO 74 GLY 75 ALA - 76 ASP 77 ARG 78 VAL 79 VAL 80 PHE - 81 ASN 82 GLU 83 ASN 84 ASN 85 GLN - 86 LEU 87 ALA 88 GLY 89 VAL 90 ILE - 91 THR 92 HIS 93 THR 94 GLY 95 ALA - 96 SER 97 GLY 98 ASN 99 ASN 100 PHE - 101 VAL 102 GLU 103 CYS 104 THR - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1BU4 "Ribonuclease 1 Complex With 2'gmp" 100.00 104 98 98 10e-57 - PDB 1BVI "A Chain A, Ribonuclease T1 (Wildtype) ComplexedWith 2'gmp" 100.00 104 98 98 10e-57 - PDB 1GSP "Ribonuclease T1 Complexed With 2',3'-Cgps, 1Day" 100.00 104 98 98 10e-57 - PDB 1I0V "A Chain A, Ribonuclease T1 In Complex With2'gmp (Form I Crystal)" 100.00 104 98 98 10e-57 - PDB 1I0X "A Chain A, Ribonuclease T1 In Complex With2'gmp (Form Ii Crystal)" 100.00 104 98 98 10e-57 - PDB 1RGA "Ribonuclease T1 (E.C.3.1.27.3) Isozyme ComplexWith 3'-Guanylic Acid And Guanosine" 100.00 104 98 98 10e-57 - PDB 1RGC "A Chain A, Ribonuclease T1 (E.C.3.1.27.3) MutantWith Gln 25 Replaced By Lys (Q25k) Complex With3'-Guanylic Acid" 100.00 104 98 98 10e-57 - PDB 1RNT "Ribonuclease T1(E.C.3.1.27.3)Isozyme-2(Prime)-Guanylic Acid Complex" 100.00 104 98 98 10e-57 - PDB 1YGW "Nmr Structure Of Ribonuclease T1, 34Structures" 100.00 104 98 98 3e-56 - PDB 2BU4 "A Chain A, Ribonuclease T1 Complex With 2'gmp" 100.00 104 98 98 10e-57 - PDB 2GSP "Ribonuclease T12',3'-Cgps And 3'-Gmp, 2 Days" 100.00 104 98 98 10e-57 - PDB 2RNT "Lys 25-Ribonuclease T1 (Lys 25-RNase T1)(E.C.3.1.27.3) Complex WithGuanylyl-2(Prime),5(Prime)-Guanosine" 100.00 104 98 98 10e-57 - PDB 3BU4 "A Chain A, Ribonuclease T1 Complex With 2'gmp" 100.00 104 98 98 10e-57 - PDB 3GSP "Ribonuclease T1 Complexed With 2',3'-Cgps +3'-Gmp, 4 Days" 100.00 104 98 98 10e-57 - PDB 3RNT "Lys 25-Ribonuclease T1 (Lys 25-RNase T1)(E.C.3.1.27.3) Complex With Vanadate (V)" 100.00 104 98 98 10e-57 - PDB 4BU4 "A Chain A, Ribonuclease T1 Complex With 2'gmp" 100.00 104 98 98 10e-57 - PDB 4GSP "Ribonuclease T1 Complexed With 2',3'-Cgps +3'-Gmp, 7 Days" 100.00 104 98 98 10e-57 - PDB 5BU4 "A Chain A, Ribonuclease T1 Complex With 2'gmp" 100.00 104 98 98 10e-57 - PDB 5GSP "Ribonuclease T13'-Gmp, 9 Weeks" 100.00 104 98 98 10e-57 - PDB 5RNT "Ribonuclease T1 (E.C.3.1.27.3) Complex WithGuanosine-3',5'-Bisphosphate" 100.00 104 98 98 10e-57 - PDB 6GSP "Ribonuclease T13'- Gmp, 15 Weeks" 100.00 104 98 98 10e-57 - PDB 6RNT "Ribonuclease T1 (E.C.3.1.27.3) Complex With2'-Adenylic Acid" 100.00 104 98 98 10e-57 - PDB 7GSP "A Chain A, Ribonuclease T12',3'-Cgps,Non-Productive" 100.00 104 98 98 10e-57 - PDB 8RNT "Ribonuclease T1 (E.C.3.1.27.3) Complex WithZn2+" 100.00 104 98 98 10e-57 - PDB 9RNT "Ribonuclease T1 (E.C.3.1.27.3) Complex WithCa2+" 100.00 104 98 98 10e-57 - EMBL CAA30560.1 "unnamed protein product [Aspergillusoryzae]" 100.00 104 98 98 10e-57 - GenBank AAA72994.1 "fusion gene containing ompA-signalpeptide/RNase T1" 83.20 125 98 98 10e-57 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Genus - _Species - _Strain - - $ribonuclease_T1 . ? Aspergillus oryzae generic - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Genus - _Species - _Strain - - $ribonuclease_T1 'not available' Escherichia coli DH5alpha - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - ? ? ? ? - - stop_ - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_condition_set_one - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 5.5 . na - temperature 313 . K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chem_shift_reference_par_set_one - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Chem_shift_units - _Chem_shift_value - - 'liquid NH3' N ppm 0 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_assignment_data_set_one - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_one - - stop_ - - _Sample_conditions_label $sample_condition_set_one - _Chem_shift_reference_set_label $chem_shift_reference_par_set_one - _Mol_system_component_name 'ribonuclease T1' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 ALA N N 39.84 . 1 - 2 3 ASP N N 127.74 . 1 - 3 4 TYR N N 114.74 . 1 - 4 5 THR N N 119.94 . 1 - 5 6 CYS N N 126.24 . 1 - 6 7 GLY N N 116.74 . 1 - 7 8 SER N N 122.94 . 1 - 8 9 ASN ND2 N 116.90 . 1 - 9 9 ASN N N 121.04 . 1 - 10 10 CYS N N 123.64 . 1 - 11 11 TYR N N 125.74 . 1 - 12 12 SER N N 119.14 . 1 - 13 13 SER N N 118.84 . 1 - 14 14 SER N N 117.14 . 1 - 15 15 ASP N N 125.54 . 1 - 16 16 VAL N N 121.04 . 1 - 17 17 SER N N 115.44 . 1 - 18 18 TYR N N 119.74 . 1 - 19 19 ALA N N 123.74 . 1 - 20 20 GLN NE2 N 106.10 . 1 - 21 20 GLN N N 117.64 . 1 - 22 21 ALA N N 118.34 . 1 - 23 22 ALA N N 119.74 . 1 - 24 23 GLY N N 104.64 . 1 - 25 24 TYR N N 123.04 . 1 - 26 25 LYS NZ N 33.00 . 1 - 27 25 LYS N N 118.64 . 1 - 28 26 LEU N N 117.14 . 1 - 29 27 HIS ND1 N 177.20 . 1 - 30 27 HIS NE2 N 177.00 . 1 - 31 27 HIS N N 115.54 . 1 - 32 28 GLU N N 120.24 . 1 - 33 29 ASP N N 117.24 . 1 - 34 30 GLY N N 109.24 . 1 - 35 31 GLU N N 119.34 . 1 - 36 32 THR N N 108.34 . 1 - 37 33 VAL N N 114.44 . 1 - 38 34 GLY N N 108.84 . 1 - 39 36 ASN ND2 N 112.50 . 1 - 40 36 ASN N N 122.04 . 1 - 41 37 SER N N 111.34 . 1 - 42 38 TYR N N 120.44 . 1 - 43 39 PRO N N 132.24 . 1 - 44 40 HIS ND1 N 176.70 . 1 - 45 40 HIS NE2 N 175.70 . 1 - 46 40 HIS N N 113.84 . 1 - 47 41 LYS NZ N 33.00 . 1 - 48 41 LYS N N 124.94 . 1 - 49 42 TYR N N 127.34 . 1 - 50 43 ASN ND2 N 112.80 . 1 - 51 43 ASN N N 124.84 . 1 - 52 44 ASN ND2 N 105.70 . 1 - 53 44 ASN N N 113.64 . 1 - 54 45 TYR N N 120.94 . 1 - 55 46 GLU N N 117.84 . 1 - 56 47 GLY N N 106.64 . 1 - 57 48 PHE N N 120.84 . 1 - 58 49 ASP N N 123.34 . 1 - 59 50 SER N N 121.84 . 1 - 60 51 SER N N 116.34 . 1 - 61 52 VAL N N 111.04 . 1 - 62 53 SER N N 118.84 . 1 - 63 54 SER N N 118.64 . 1 - 64 55 PRO N N 134.64 . 1 - 65 56 TYR N N 116.74 . 1 - 66 57 TYR N N 117.94 . 1 - 67 58 GLU N N 116.74 . 1 - 68 59 TRP NE1 N 130.90 . 1 - 69 59 TRP N N 123.44 . 1 - 70 60 PRO N N 140.54 . 1 - 71 61 ILE N N 120.34 . 1 - 72 62 LEU N N 124.54 . 1 - 73 63 SER N N 120.14 . 1 - 74 64 SER N N 113.64 . 1 - 75 65 GLY N N 109.54 . 1 - 76 66 ASP N N 119.34 . 1 - 77 67 VAL N N 120.54 . 1 - 78 68 TYR N N 128.64 . 1 - 79 69 SER N N 118.04 . 1 - 80 70 GLY N N 105.24 . 1 - 81 73 PRO N N 138.84 . 1 - 82 74 GLY N N 106.04 . 1 - 83 75 ALA N N 124.54 . 1 - 84 76 ASP N N 118.04 . 1 - 85 77 ARG NE N 86.00 . 1 - 86 77 ARG NH1 N 71.00 . 1 - 87 77 ARG NH2 N 72.00 . 1 - 88 77 ARG N N 121.34 . 1 - 89 78 VAL N N 116.24 . 1 - 90 79 VAL N N 123.24 . 1 - 91 80 PHE N N 123.04 . 1 - 92 81 ASN ND2 N 113.60 . 1 - 93 81 ASN N N 120.74 . 1 - 94 82 GLU N N 115.84 . 1 - 95 83 ASN ND2 N 111.70 . 1 - 96 83 ASN N N 114.34 . 1 - 97 84 ASN N N 115.54 . 1 - 98 85 GLN NE2 N 113.80 . 1 - 99 85 GLN N N 113.74 . 1 - 100 86 LEU N N 124.14 . 1 - 101 87 ALA N N 130.54 . 1 - 102 88 GLY N N 100.64 . 1 - 103 89 VAL N N 120.84 . 1 - 104 90 ILE N N 119.04 . 1 - 105 91 THR N N 112.44 . 1 - 106 92 HIS ND1 N 172.20 . 1 - 107 92 HIS NE2 N 174.30 . 1 - 108 92 HIS N N 123.94 . 1 - 109 93 THR N N 123.44 . 1 - 110 94 GLY N N 114.54 . 1 - 111 95 ALA N N 123.04 . 1 - 112 96 SER N N 114.84 . 1 - 113 97 GLY N N 111.14 . 1 - 114 99 ASN ND2 N 113.10 . 1 - 115 99 ASN N N 117.34 . 1 - 116 100 PHE N N 118.94 . 1 - 117 101 VAL N N 113.04 . 1 - 118 102 GLU N N 120.44 . 1 - 119 103 CYS N N 121.24 . 1 - 120 104 THR N N 119.44 . 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr16585.str.corr b/train_model/shifts/bmr16585.str.corr deleted file mode 100644 index 7413e4c..0000000 --- a/train_model/shifts/bmr16585.str.corr +++ /dev/null @@ -1,2352 +0,0 @@ -data_16585 - -#Corrected using PDB structure: 2EYOA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 46 H CB 32.97 27.70 -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -# 51 V N 119.05 129.62 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -#139 I H 7.72 5.42 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.02 -0.20 0.10 0.02 -0.32 -0.04 -# -#bmr16585.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr16585.str file): -#HA CA CB CO N HN -#N/A -0.05 -0.05 +0.02 -0.32 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.02 +/-0.10 +/-0.16 +/-0.15 +/-0.37 +/-0.06 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.911 0.980 0.993 0.768 0.850 0.697 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.135 0.575 0.895 0.858 2.012 0.353 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Solution structure of SNase140 -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Wang Min . . - 2 Feng Yingang . . - 3 Yao Hongwei . . - 4 Wang Jinfeng . . - - stop_ - - _BMRB_accession_number 16585 - _BMRB_flat_file_name bmr16585.str - _Entry_type new - _Submission_date 2009-10-26 - _Accession_date 2009-10-26 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details . - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 964 - '13C chemical shifts' 579 - '15N chemical shifts' 135 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2010-05-19 original author . - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title 'Importance of the C-terminal loop l137-s141 for the folding and folding stability of staphylococcal nuclease' - _Citation_status published - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID 20415411 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Wang Min . . - 2 Feng Yingang . . - 3 Yao Hongwei . . - 4 Wang Jinfeng . . - - stop_ - - _Journal_abbreviation Biochemistry - _Journal_name_full Biochemistry - _Journal_volume 49 - _Journal_issue 20 - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first 4318 - _Page_last 4326 - _Year 2010 - _Details . - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name PROTEIN - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - entity $entity - - stop_ - - _System_molecular_weight . - _System_physical_state native - _System_oligomer_state ? - _System_paramagnetic no - _System_thiol_state . - _Database_query_date . - _Details . - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_entity - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common entity - _Molecular_mass 15914.683 - _Mol_thiol_state 'not present' - _Details . - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 140 - _Mol_residue_sequence -; -ATSTKKLHKEPATLIKAIDG -DTVKLMYKGQPMTFRLLLVD -TPETKHPKKGVEKYGPEASA -FTKKMVENAKKIEVEFDKGQ -RTDKYGRGLAYIYADGKMVN -EALVRQGLAKVAYVYKPNNT -HEQLLRKSEAQAKKEKLNIW -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 ALA 2 THR 3 SER 4 THR 5 LYS - 6 LYS 7 LEU 8 HIS 9 LYS 10 GLU - 11 PRO 12 ALA 13 THR 14 LEU 15 ILE - 16 LYS 17 ALA 18 ILE 19 ASP 20 GLY - 21 ASP 22 THR 23 VAL 24 LYS 25 LEU - 26 MET 27 TYR 28 LYS 29 GLY 30 GLN - 31 PRO 32 MET 33 THR 34 PHE 35 ARG - 36 LEU 37 LEU 38 LEU 39 VAL 40 ASP - 41 THR 42 PRO 43 GLU 44 THR 45 LYS - 46 HIS 47 PRO 48 LYS 49 LYS 50 GLY - 51 VAL 52 GLU 53 LYS 54 TYR 55 GLY - 56 PRO 57 GLU 58 ALA 59 SER 60 ALA - 61 PHE 62 THR 63 LYS 64 LYS 65 MET - 66 VAL 67 GLU 68 ASN 69 ALA 70 LYS - 71 LYS 72 ILE 73 GLU 74 VAL 75 GLU - 76 PHE 77 ASP 78 LYS 79 GLY 80 GLN - 81 ARG 82 THR 83 ASP 84 LYS 85 TYR - 86 GLY 87 ARG 88 GLY 89 LEU 90 ALA - 91 TYR 92 ILE 93 TYR 94 ALA 95 ASP - 96 GLY 97 LYS 98 MET 99 VAL 100 ASN - 101 GLU 102 ALA 103 LEU 104 VAL 105 ARG - 106 GLN 107 GLY 108 LEU 109 ALA 110 LYS - 111 VAL 112 ALA 113 TYR 114 VAL 115 TYR - 116 LYS 117 PRO 118 ASN 119 ASN 120 THR - 121 HIS 122 GLU 123 GLN 124 LEU 125 LEU - 126 ARG 127 LYS 128 SER 129 GLU 130 ALA - 131 GLN 132 ALA 133 LYS 134 LYS 135 GLU - 136 LYS 137 LEU 138 ASN 139 ILE 140 TRP - - stop_ - - _Sequence_homology_query_date 2010-05-22 - _Sequence_homology_query_revised_last_date 2010-05-22 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1A2T "Staphylococcal Nuclease, B-Mercaptoethanol Disulfide To V23c Variant" 100.00 149 98.57 98.57 2.07e-74 - PDB 1A2U "Staphylococcal Nuclease, V23c Variant, Complex With 1-N- Butane Thiol And 3',5'-Thymidine Diphosphate" 100.00 149 98.57 98.57 2.07e-74 - PDB 1A3T "Staphylococcal Nuclease, V23c Variant, Complex With 2- Fluoroethane Thiol And 3',5'-Thymidine Diphosphate" 100.00 149 98.57 98.57 2.07e-74 - PDB 1A3U "Staphylococcal Nuclease, Cyclohexane Thiol Disulfide To V23c Variant" 100.00 149 98.57 98.57 2.07e-74 - PDB 1A3V "Staphylococcal Nuclease, Cyclopentane Thiol Disulfide To V23c Variant" 100.00 149 98.57 98.57 2.07e-74 - PDB 1AEX "Staphylococcal Nuclease, Methane Thiol Disulfide To V23c Variant" 100.00 149 98.57 98.57 2.07e-74 - PDB 1ENA "Crystal Structures Of The Binary Ca2+ And Pdtp Complexes And The Ternary Complex Of The Asp 21->glu Mutant Of Staphylococcal Nuclease. Implications For Catalysis And Ligand Binding" 95.71 135 98.51 99.25 3.91e-71 - PDB 1ENC "Crystal Structures Of The Binary Ca2+ And Pdtp Complexes And The Ternary Complex Of The Asp 21->glu Mutant Of Staphylococcal Nuclease. Implications For Catalysis And Ligand Binding" 100.00 149 98.57 99.29 1.84e-74 - PDB 1EY0 "Structure Of Wild-Type S. Nuclease At 1.6 A Resolution" 100.00 149 99.29 99.29 5.01e-75 - PDB 1EY4 "Structure Of S. Nuclease Stabilizing Mutant S59a" 100.00 149 98.57 99.29 1.36e-74 - PDB 1EY5 "Structure Of S. Nuclease Stabilizing Mutant T33v" 100.00 149 98.57 98.57 1.72e-74 - PDB 1EY6 "Structure Of S. Nuclease Stabilizing Mutant T41i" 100.00 149 98.57 98.57 2.27e-74 - PDB 1EY7 "Structure Of S. Nuclease Stabilizing Mutant S128a" 100.00 149 98.57 99.29 1.36e-74 - PDB 1EY8 "Structure Of S. Nuclease Stabilizing Triple Mutant P117gH124LS128A" 100.00 149 98.57 99.29 2.02e-74 - PDB 1EYD "Structure Of Wild-Type S. Nuclease At 1.7 A Resolution" 100.00 149 99.29 99.29 5.01e-75 - PDB 1EZ8 "Structure Of S. Nuclease Stabilizing Mutant T33v" 100.00 149 98.57 98.57 1.72e-74 - PDB 1JOK "Averaged Structure For Staphylococcal Nuclease-H124l In Ternary Complex With Ca2+ And Thymidine-3',5'-Bisphosphate" 100.00 149 100.00 100.00 6.82e-76 - PDB 1JOO "Averaged Structure For Unligated Staphylococcal Nuclease- H124l" 100.00 149 100.00 100.00 6.82e-76 - PDB 1JOQ "Ensemble Structures For Staphylococcal Nuclease-H124l In Ternary Complex With Ca2+ And Thymidine-3',5'-Bisphosphate" 100.00 149 100.00 100.00 6.82e-76 - PDB 1JOR "Ensemble Structures For Unligated Staphylococcal Nuclease- H124l" 100.00 149 100.00 100.00 6.82e-76 - PDB 1KAA "Stress And Strain In Staphylococcal Nuclease" 96.43 136 98.52 98.52 1.25e-71 - PDB 1KAB "Stress And Strain In Staphylococcal Nuclease" 96.43 136 98.52 98.52 1.70e-71 - PDB 1KDA "Stabilization Of A Strained Protein Loop Conformation Through Protein Engineering" 100.00 149 98.57 98.57 1.92e-74 - PDB 1KDB "Stabilization Of A Strained Protein Loop Conformation Through Protein Engineering" 100.00 149 98.57 99.29 1.24e-74 - PDB 1KDC "Stabilization Of A Strained Protein Loop Conformation Through Protein Engineering" 100.00 149 98.57 98.57 1.57e-74 - PDB 1NSN "The Crystal Structure Of Antibody N10-Staphylococcal Nuclease Complex At 2.9 Angstroms Resolution" 100.00 149 99.29 99.29 5.01e-75 - PDB 1NUC "Staphylococcal Nuclease, V23c Variant" 100.00 149 98.57 98.57 1.13e-74 - PDB 1RKN "Solution Structure Of 1-110 Fragment Of Staphylococcal Nuclease With G88w Mutation" 78.57 110 99.09 99.09 7.03e-56 - PDB 1SNC "The Crystal Structure Of The Ternary Complex Of Staphylococcal Nuclease, Ca2+, And The Inhibitor PdTp, Refined At 1.65 Angstroms" 100.00 149 99.29 99.29 5.01e-75 - PDB 1SNM "Active Site Mutant Glu-43 (Right Arrow) Asp In Staphylococcal Nuclease Displays Nonlocal Structural Changes" 100.00 149 98.57 99.29 1.23e-74 - PDB 1SNO "Protein Stability In Staphylococcal Nuclease" 100.00 149 100.00 100.00 6.82e-76 - PDB 1SNP "Protein Stability In Staphylococcal Nuclease" 100.00 149 99.29 99.29 7.35e-75 - PDB 1SNQ "Protein Stability In Staphylococcal Nuclease" 100.00 149 98.57 98.57 7.11e-74 - PDB 1STB "Accommodation Of Insertion Mutations On The Surface And In The Interior Of Staphylococcal Nuclease" 100.71 150 98.58 98.58 1.13e-73 - PDB 1STG "Two Distinctly Different Metal Binding Modes Are Seen In X- Ray Crystal Structures Of Staphylococcal Nuclease- Cobalt(Ii)-Nucleotide Complexes" 100.00 149 99.29 99.29 5.01e-75 - PDB 1STH "Two Distinctly Different Metal Binding Modes Are Seen In X- Ray Crystal Structures Of Staphylococcal Nuclease- Cobalt(Ii)-Nucleotide Complexes" 100.00 149 99.29 99.29 5.01e-75 - PDB 1STN "The Crystal Structure Of Staphylococcal Nuclease Refined At 1.7 Angstroms Resolution" 100.00 149 99.29 99.29 5.01e-75 - PDB 1STY "The Alpha Aneurism: A Structural Motif Revealed In An Insertion Mutant Of Staphylococcal Nuclease" 100.71 150 98.58 98.58 1.29e-73 - PDB 1SYC "Engineering Alternative Beta-Turn Types In Staphylococcal Nuclease" 100.00 149 98.57 98.57 5.10e-74 - PDB 1SYD "Engineering Alternative Beta-Turn Types In Staphylococcal Nuclease" 100.00 149 98.57 98.57 5.10e-74 - PDB 1SYE "Engineering Alternative Beta-Turn Types In Staphylococcal Nuclease" 100.00 149 98.57 98.57 3.19e-74 - PDB 1SYF "Engineering Alternative Beta-Turn Types In Staphylococcal Nuclease" 100.00 149 98.57 98.57 3.19e-74 - PDB 1SYG "Engineering Alternative Beta-Turn Types In Staphylococcal Nuclease" 100.00 149 98.57 98.57 2.99e-74 - PDB 2ENB "Crystal Structures Of The Binary Ca2+ And Pdtp Complexes And The Ternary Complex Of The Asp 21->glu Mutant Of Staphylococcal Nuclease. Implications For Catalysis And Ligand Binding" 95.71 135 98.51 99.25 3.91e-71 - PDB 2EXZ "Crystal Structure Of Staphylococcal Nuclease Mutant T22c" 100.00 149 98.57 98.57 1.52e-74 - PDB 2EY1 "Crystal Structure Of Staphylococcal Nuclease Mutant T22v" 100.00 149 98.57 98.57 1.72e-74 - PDB 2EY2 "Crystal Structure Of Staphylococcal Nuclease Mutant T41c" 100.00 149 98.57 98.57 1.52e-74 - PDB 2EY5 "Crystal Structure Of Staphylococcal Nuclease Mutant T41s" 100.00 149 98.57 99.29 8.76e-75 - PDB 2EY6 "Crystal Structure Of Staphylococcal Nuclease Mutant T41v" 100.00 149 98.57 98.57 1.72e-74 - PDB 2EYF "Crystal Structure Of Staphylococcal Nuclease Mutant T44v" 100.00 149 98.57 98.57 1.72e-74 - PDB 2EYH "Crystal Structure Of Staphylococcal Nuclease Mutant T62s" 100.00 149 98.57 99.29 8.76e-75 - PDB 2EYJ "Crystal Structure Of Staphylococcal Nuclease Mutant T62v" 100.00 149 98.57 98.57 1.72e-74 - PDB 2EYL "Crystal Structure Of Staphylococcal Nuclease Mutant T82s" 100.00 149 98.57 99.29 8.76e-75 - PDB 2EYM "Crystal Structure Of Staphylococcal Nuclease Mutant T120c" 100.00 149 98.57 98.57 1.52e-74 - PDB 2EYO "Crystal Structure Of Staphylococcal Nuclease Mutant T120s" 100.00 149 98.57 99.29 8.76e-75 - PDB 2EYP "Crystal Structure Of Staphylococcal Nuclease Mutant T120v" 100.00 149 98.57 98.57 1.72e-74 - PDB 2F0D "Crystal Structure Of Staphylococcal Nuclease Mutant I92v" 100.00 149 98.57 99.29 7.60e-75 - PDB 2F0E "Crystal Structure Of Staphylococcal Nuclease Mutant V23l" 100.00 149 98.57 99.29 1.23e-74 - PDB 2F0F "Crystal Structure Of Staphylococcal Nuclease Mutant L25i" 100.00 149 98.57 99.29 9.21e-75 - PDB 2F0G "Crystal Structure Of Staphylococcal Nuclease Mutant V66i" 100.00 149 98.57 99.29 6.99e-75 - PDB 2F0H "Crystal Structure Of Staphylococcal Nuclease Mutant V66l" 100.00 149 98.57 99.29 1.23e-74 - PDB 2F0I "Crystal Structure Of Staphylococcal Nuclease Mutant I72l" 100.00 149 98.57 99.29 1.06e-74 - PDB 2F0J "Crystal Structure Of Staphylococcal Nuclease Mutant I72v" 100.00 149 98.57 99.29 7.60e-75 - PDB 2F3V "Solution Structure Of 1-110 Fragment Of Staphylococcal Nuclease With V66w Mutation" 78.57 110 99.09 99.09 5.48e-56 - PDB 2F3W "Solution Structure Of 1-110 Fragment Of Staphylococcal Nuclease In 2m Tmao" 78.57 110 100.00 100.00 4.33e-57 - PDB 2KHS "Solution Structure Of Snase121:snase(111-143) Complex" 86.43 121 100.00 100.00 2.11e-64 - PDB 2NUC "Staphlococcal Nuclease, Ethane Thiol Disulfide To V23c Variant" 100.00 149 98.57 98.57 2.07e-74 - PDB 2SNM "In A Staphylococcal Nuclease Mutant The Side-Chain Of A Lysine Replacing Valine 66 Is Fully Buried In The Hydrophobic Core" 100.00 149 98.57 98.57 3.56e-74 - PDB 2SNS "Staphylococcal Nuclease. Proposed Mechanism Of Action Based On Structure Of Enzyme-Thymidine 3(Prime),5(Prime)- Biphosphate-Calcium Ion Complex At 1.5-Angstroms Resolution" 100.00 149 98.57 99.29 1.65e-74 - PDB 2SOB "Sn-Ob, Ob-Fold Sub-Domain Of Staphylococcal Nuclease, Nmr, 10 Structures" 73.57 103 98.06 99.03 1.52e-51 - PDB 3NUC "Staphlococcal Nuclease, 1-N-Propane Thiol Disulfide To V23c Variant" 100.00 149 98.57 98.57 2.07e-74 - PDB 5NUC "Staphylococcal Nuclease, 1-N-Pentane Thiol Disulfide To V23c Variant" 100.00 149 98.57 98.57 2.07e-74 - DBJ BAB41979 "staphylococcal nuclease [Staphylococcus aureus subsp. aureus N315]" 100.00 228 99.29 99.29 9.36e-77 - DBJ BAB56977 "staphylococcal nuclease [Staphylococcus aureus subsp. aureus Mu50]" 100.00 228 99.29 99.29 9.36e-77 - DBJ BAB94634 "staphylococcal nuclease [Staphylococcus aureus subsp. aureus MW2]" 100.00 228 100.00 100.00 3.41e-77 - DBJ BAF67032 "thermonuclease precursor [Staphylococcus aureus subsp. aureus str. Newman]" 100.00 228 100.00 100.00 3.74e-77 - DBJ BAF77694 "staphylococcal nuclease [Staphylococcus aureus subsp. aureus Mu3]" 100.00 228 99.29 99.29 9.36e-77 - EMBL CAA24594 "nuclease [Staphylococcus aureus]" 100.00 231 99.29 99.29 2.51e-76 - EMBL CAG39855 "thermonuclease precursor [Staphylococcus aureus subsp. aureus MRSA252]" 100.00 228 100.00 100.00 2.53e-77 - EMBL CAG42530 "thermonuclease precursor [Staphylococcus aureus subsp. aureus MSSA476]" 100.00 228 100.00 100.00 3.41e-77 - EMBL CAI80436 "staphylococcal thermonuclease precursor [Staphylococcus aureus RF122]" 100.00 228 99.29 100.00 1.17e-76 - EMBL CAQ49298 "thermonuclease (TNase) (Micrococcal nuclease)(Staphylococcal nuclease) [Staphylococcus aureus subsp. aureus ST398]" 100.00 228 100.00 100.00 2.53e-77 - GB AAC14660 "deltaSP-Nuc [Cloning vector pFUN]" 100.00 155 99.29 99.29 4.81e-75 - GB AAW36415 "thermonuclease precursor [Staphylococcus aureus subsp. aureus COL]" 100.00 228 100.00 100.00 3.74e-77 - GB ABD22328 "thermonuclease precursor [Staphylococcus aureus subsp. aureus USA300_FPR3757]" 100.00 228 100.00 100.00 3.74e-77 - GB ABD29945 "thermonuclease precursor [Staphylococcus aureus subsp. aureus NCTC 8325]" 100.00 228 100.00 100.00 3.74e-77 - GB ABE02272 "nuclease [Staphylococcus aureus]" 100.00 227 99.29 99.29 1.41e-76 - PRF 1109959A nuclease,staphylococcal 100.00 242 99.29 99.29 2.96e-76 - PRF 710414A nuclease 100.00 149 99.29 99.29 5.01e-75 - REF NP_371339 "staphylococcal nuclease [Staphylococcus aureus subsp. aureus Mu50]" 100.00 228 99.29 99.29 9.36e-77 - REF NP_374001 "staphylococcal nuclease [Staphylococcus aureus subsp. aureus N315]" 100.00 228 99.29 99.29 9.36e-77 - REF NP_645586 "staphylococcal nuclease [Staphylococcus aureus subsp. aureus MW2]" 100.00 228 100.00 100.00 3.41e-77 - REF YP_001246194 "micrococcal nuclease [Staphylococcus aureus subsp. aureus JH9]" 100.00 228 99.29 99.29 9.36e-77 - REF YP_001315975 "micrococcal nuclease [Staphylococcus aureus subsp. aureus JH1]" 100.00 228 99.29 99.29 9.36e-77 - SP P00644 "RecName: Full=Thermonuclease; Short=TNase; AltName: Full=Micrococcal nuclease; AltName: Full=Staphylococcal nuclease; Contains: RecName: Full=Nuclease B; Contains: RecName: Full=Nuclease A; Flags: Precursor" 100.00 231 99.29 99.29 2.51e-76 - SP Q5HHM4 "RecName: Full=Thermonuclease; Short=TNase; AltName: Full=Micrococcal nuclease; AltName: Full=Staphylococcal nuclease; Flags: Precursor" 100.00 228 100.00 100.00 3.74e-77 - SP Q6GB41 "RecName: Full=Thermonuclease; Short=TNase; AltName: Full=Micrococcal nuclease; AltName: Full=Staphylococcal nuclease; Flags: Precursor" 100.00 228 100.00 100.00 3.41e-77 - SP Q6GIK1 "RecName: Full=Thermonuclease; Short=TNase; AltName: Full=Micrococcal nuclease; AltName: Full=Staphylococcal nuclease; Flags: Precursor" 100.00 228 100.00 100.00 2.53e-77 - SP Q7A6P2 "RecName: Full=Thermonuclease; Short=TNase; AltName: Full=Micrococcal nuclease; AltName: Full=Staphylococcal nuclease; Flags: Precursor" 100.00 228 99.29 99.29 9.36e-77 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $entity 'Staphylococcus aureus' 1280 Bacteria . Staphylococcus aureus - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $entity 'recombinant technology' . Escherichia coli . pET-3d - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $entity 50 mM [U-2H] - 'potassium chloride' 250 mM 'natural abundance' - EDTA 1 mM 'natural abundance' - 'sodium azide' 0.02 % 'natural abundance' - DSS 0.2 mM 'natural abundance' - H20 90 % 'natural abundance' - D20 10 % 'natural abundance' - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_xwinnmr - _Saveframe_category software - - _Name xwinnmr - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Bruker Biospin' . . - - stop_ - - loop_ - _Task - - collection - - stop_ - - _Details . - -save_ - - -save_Felix - _Saveframe_category software - - _Name Felix - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Accelrys Software Inc.' . . - - stop_ - - loop_ - _Task - - processing - 'peak picking' - 'chemical shift assignment' - 'data analysis' - - stop_ - - _Details . - -save_ - - -save_CNS - _Saveframe_category software - - _Name CNS - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Brunger, Adams, Clore, Gros, Nilges and Read' . . - - stop_ - - loop_ - _Task - - 'structure solution' - refinement - - stop_ - - _Details . - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_spectrometer1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DMX - _Field_strength 600 - _Details . - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_2D_1H-15N_HSQC_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCA_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCA' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCACB_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCACB' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCO_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCO' - _Sample_label $sample_1 - -save_ - - -save_3D_CBCA(CO)NH_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D CBCA(CO)NH' - _Sample_label $sample_1 - -save_ - - -save_3D_C(CO)NH_6 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D C(CO)NH' - _Sample_label $sample_1 - -save_ - - -save_3D_HBHA(CO)NH_7 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HBHA(CO)NH' - _Sample_label $sample_1 - -save_ - - -save_3D_HCCH-TOCSY_8 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HCCH-TOCSY' - _Sample_label $sample_1 - -save_ - - -save_3D_HCCH-COSY_9 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HCCH-COSY' - _Sample_label $sample_1 - -save_ - - -save_3D_1H-15N_TOCSY_10 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 1H-15N TOCSY' - _Sample_label $sample_1 - -save_ - - -save_3D_1H-15N_NOESY_11 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 1H-15N NOESY' - _Sample_label $sample_1 - -save_ - - -save_3D_1H-13C_NOESY_12 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 1H-13C NOESY' - _Sample_label $sample_1 - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 300 . K - pH 5.0 . pH - pressure 1.0 . atm - 'ionic strength' 250 . mM - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 - DSS C 13 'methyl protons' ppm 0.00 n/a indirect . . . 0.251449530 - DSS N 15 'methyl protons' ppm 0.00 n/a indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# The values other than 1 are used for those atoms with different # -# chemical shifts that cannot be assigned to stereospecific atoms # -# or to specific residues or chains. # -# # -# Index Value Definition # -# # -# 1 Unique (including isolated methyl protons, # -# geminal atoms, and geminal methyl # -# groups with identical chemical shifts) # -# (e.g. ILE HD11, HD12, HD13 protons) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups (e.g. ASP HB2 and HB3 # -# protons, LEU CD1 and CD2 carbons, or # -# LEU HD11, HD12, HD13 and HD21, HD22, # -# HD23 methyl protons) # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. TYR HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. LYS HG and # -# HD protons or TRP HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # -# 6 Intermolecular ambiguities (e.g. ASP 31 CA # -# in monomer 1 and ASP 31 CA in monomer 2 # -# of an asymmetrical homodimer, duplex # -# DNA assignments, or other assignments # -# that may apply to atoms in one or more # -# molecule in the molecular assembly) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Experiment_label - - '2D 1H-15N HSQC' - '3D HNCA' - '3D HNCACB' - '3D HNCO' - '3D CBCA(CO)NH' - '3D C(CO)NH' - '3D HBHA(CO)NH' - '3D HCCH-TOCSY' - '3D HCCH-COSY' - '3D 1H-15N TOCSY' - - stop_ - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name entity - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 ALA HA H 4.24 0.02 1 - 2 1 ALA HB H 1.59 0.02 1 - 3 1 ALA CA C 51.80 0.3 1 - 4 1 ALA CB C 19.37 0.3 1 - 5 2 THR H H 8.63 0.02 1 - 6 2 THR HA H 4.45 0.02 1 - 7 2 THR HB H 4.24 0.02 1 - 8 2 THR HG2 H 1.26 0.02 1 - 9 2 THR C C 174.91 0.3 1 - 10 2 THR CA C 61.99 0.3 1 - 11 2 THR CB C 69.75 0.3 1 - 12 2 THR CG2 C 21.66 0.3 1 - 13 2 THR N N 114.81 0.3 1 - 14 3 SER H H 8.54 0.02 1 - 15 3 SER HA H 4.59 0.02 1 - 16 3 SER HB2 H 3.90 0.02 2 - 17 3 SER HB3 H 3.93 0.02 2 - 18 3 SER C C 174.85 0.3 1 - 19 3 SER CA C 58.17 0.3 1 - 20 3 SER CB C 64.01 0.3 1 - 21 3 SER N N 118.62 0.3 1 - 22 4 THR H H 8.32 0.02 1 - 23 4 THR HA H 4.39 0.02 1 - 24 4 THR HB H 4.27 0.02 1 - 25 4 THR HG2 H 1.23 0.02 1 - 26 4 THR CA C 61.89 0.3 1 - 27 4 THR CB C 69.72 0.3 1 - 28 4 THR CG2 C 21.87 0.3 1 - 29 4 THR N N 116.62 0.3 1 - 30 5 LYS H H 8.35 0.02 1 - 31 5 LYS HA H 4.37 0.02 1 - 32 5 LYS HB2 H 1.80 0.02 1 - 33 5 LYS HB3 H 1.80 0.02 1 - 34 5 LYS HE2 H 3.03 0.02 1 - 35 5 LYS HE3 H 3.03 0.02 1 - 36 5 LYS HG2 H 1.50 0.02 1 - 37 5 LYS HG3 H 1.50 0.02 1 - 38 5 LYS C C 176.23 0.3 1 - 39 5 LYS CA C 56.37 0.3 1 - 40 5 LYS CB C 33.10 0.3 1 - 41 5 LYS CD C 29.34 0.3 1 - 42 5 LYS CE C 42.22 0.3 1 - 43 5 LYS CG C 25.09 0.3 1 - 44 5 LYS N N 123.81 0.3 1 - 45 6 LYS H H 8.24 0.02 1 - 46 6 LYS HA H 4.41 0.02 1 - 47 6 LYS HB2 H 1.89 0.02 2 - 48 6 LYS HB3 H 1.75 0.02 2 - 49 6 LYS HE2 H 3.10 0.02 1 - 50 6 LYS HE3 H 3.10 0.02 1 - 51 6 LYS HG2 H 1.48 0.02 1 - 52 6 LYS HG3 H 1.48 0.02 1 - 53 6 LYS C C 176.54 0.3 1 - 54 6 LYS CA C 55.90 0.3 1 - 55 6 LYS CB C 33.82 0.3 1 - 56 6 LYS CD C 28.94 0.3 1 - 57 6 LYS CE C 42.05 0.3 1 - 58 6 LYS CG C 24.53 0.3 1 - 59 6 LYS N N 122.11 0.3 1 - 60 7 LEU H H 8.41 0.02 1 - 61 7 LEU HA H 4.54 0.02 1 - 62 7 LEU HB2 H 1.73 0.02 2 - 63 7 LEU HB3 H 1.77 0.02 2 - 64 7 LEU HD1 H 0.96 0.02 1 - 65 7 LEU HD2 H 0.96 0.02 1 - 66 7 LEU HG H 1.82 0.02 1 - 67 7 LEU C C 176.85 0.3 1 - 68 7 LEU CA C 54.83 0.3 1 - 69 7 LEU CB C 41.41 0.3 1 - 70 7 LEU CD1 C 21.63 0.3 2 - 71 7 LEU CD2 C 24.88 0.3 2 - 72 7 LEU CG C 27.66 0.3 1 - 73 7 LEU N N 121.89 0.3 1 - 74 8 HIS H H 8.91 0.02 1 - 75 8 HIS HA H 5.04 0.02 1 - 76 8 HIS HB2 H 3.32 0.02 2 - 77 8 HIS HB3 H 3.28 0.02 2 - 78 8 HIS HD2 H 6.85 0.02 1 - 79 8 HIS HE1 H 8.51 0.02 1 - 80 8 HIS C C 173.30 0.3 1 - 81 8 HIS CA C 54.71 0.3 1 - 82 8 HIS CB C 30.93 0.3 1 - 83 8 HIS N N 117.42 0.3 1 - 84 9 LYS H H 8.63 0.02 1 - 85 9 LYS HA H 4.76 0.02 1 - 86 9 LYS HB2 H 1.41 0.02 2 - 87 9 LYS HB3 H 1.52 0.02 2 - 88 9 LYS HD2 H 0.99 0.02 2 - 89 9 LYS HD3 H 0.95 0.02 2 - 90 9 LYS HE2 H 1.79 0.02 1 - 91 9 LYS HE3 H 1.79 0.02 1 - 92 9 LYS HG2 H 0.73 0.02 2 - 93 9 LYS HG3 H 1.34 0.02 2 - 94 9 LYS C C 176.47 0.3 1 - 95 9 LYS CA C 56.14 0.3 1 - 96 9 LYS CB C 34.53 0.3 1 - 97 9 LYS CD C 29.07 0.3 1 - 98 9 LYS CE C 40.50 0.3 1 - 99 9 LYS CG C 25.62 0.3 1 - 100 9 LYS N N 123.96 0.3 1 - 101 10 GLU H H 9.43 0.02 1 - 102 10 GLU HA H 5.06 0.02 1 - 103 10 GLU HB2 H 2.14 0.02 2 - 104 10 GLU HB3 H 2.49 0.02 2 - 105 10 GLU HG2 H 2.44 0.02 1 - 106 10 GLU HG3 H 2.44 0.02 1 - 107 10 GLU C C 173.32 0.3 1 - 108 10 GLU CA C 53.31 0.3 1 - 109 10 GLU CB C 33.18 0.3 1 - 110 10 GLU CG C 37.18 0.3 1 - 111 10 GLU N N 122.93 0.3 1 - 112 11 PRO HA H 4.89 0.02 1 - 113 11 PRO HB2 H 2.10 0.02 2 - 114 11 PRO HB3 H 2.43 0.02 2 - 115 11 PRO HD2 H 3.86 0.02 1 - 116 11 PRO HD3 H 3.86 0.02 1 - 117 11 PRO HG2 H 1.32 0.02 1 - 118 11 PRO HG3 H 1.32 0.02 1 - 119 11 PRO C C 174.91 0.3 1 - 120 11 PRO CA C 63.23 0.3 1 - 121 11 PRO CB C 32.70 0.3 1 - 122 11 PRO CD C 50.85 0.3 1 - 123 11 PRO CG C 27.80 0.3 1 - 124 12 ALA H H 8.07 0.02 1 - 125 12 ALA HA H 5.01 0.02 1 - 126 12 ALA HB H 1.34 0.02 1 - 127 12 ALA C C 175.57 0.3 1 - 128 12 ALA CA C 51.52 0.3 1 - 129 12 ALA CB C 24.69 0.3 1 - 130 12 ALA N N 119.54 0.3 1 - 131 13 THR H H 8.10 0.02 1 - 132 13 THR HA H 4.70 0.02 1 - 133 13 THR HB H 4.11 0.02 1 - 134 13 THR HG2 H 1.28 0.02 1 - 135 13 THR C C 174.13 0.3 1 - 136 13 THR CA C 60.56 0.3 1 - 137 13 THR CB C 71.45 0.3 1 - 138 13 THR CG2 C 22.18 0.3 1 - 139 13 THR N N 108.68 0.3 1 - 140 14 LEU H H 9.20 0.02 1 - 141 14 LEU HA H 4.13 0.02 1 - 142 14 LEU HB2 H 1.14 0.02 2 - 143 14 LEU HB3 H 1.93 0.02 2 - 144 14 LEU HD1 H 0.72 0.02 2 - 145 14 LEU HD2 H 0.89 0.02 2 - 146 14 LEU HG H 1.23 0.02 1 - 147 14 LEU C C 176.81 0.3 1 - 148 14 LEU CA C 56.85 0.3 1 - 149 14 LEU CB C 42.96 0.3 1 - 150 14 LEU CD1 C 23.36 0.3 1 - 151 14 LEU CD2 C 23.36 0.3 1 - 152 14 LEU CG C 27.08 0.3 1 - 153 14 LEU N N 124.90 0.3 1 - 154 15 ILE H H 8.49 0.02 1 - 155 15 ILE HA H 4.25 0.02 1 - 156 15 ILE HB H 1.32 0.02 1 - 157 15 ILE HD1 H 0.72 0.02 1 - 158 15 ILE HG12 H 1.31 0.02 1 - 159 15 ILE HG13 H 1.31 0.02 1 - 160 15 ILE HG2 H 0.91 0.02 1 - 161 15 ILE C C 175.95 0.3 1 - 162 15 ILE CA C 64.09 0.3 1 - 163 15 ILE CB C 39.04 0.3 1 - 164 15 ILE CD1 C 14.19 0.3 1 - 165 15 ILE CG1 C 27.20 0.3 1 - 166 15 ILE CG2 C 16.58 0.3 1 - 167 15 ILE N N 125.07 0.3 1 - 168 16 LYS H H 8.10 0.02 1 - 169 16 LYS HA H 4.45 0.02 1 - 170 16 LYS HB2 H 1.82 0.02 2 - 171 16 LYS HB3 H 1.85 0.02 2 - 172 16 LYS HD2 H 1.65 0.02 1 - 173 16 LYS HD3 H 1.65 0.02 1 - 174 16 LYS HE2 H 2.96 0.02 1 - 175 16 LYS HE3 H 2.96 0.02 1 - 176 16 LYS HG2 H 1.31 0.02 1 - 177 16 LYS HG3 H 1.31 0.02 1 - 178 16 LYS C C 174.06 0.3 1 - 179 16 LYS CA C 56.44 0.3 1 - 180 16 LYS CB C 35.58 0.3 1 - 181 16 LYS CD C 29.36 0.3 1 - 182 16 LYS CE C 42.13 0.3 1 - 183 16 LYS CG C 24.24 0.3 1 - 184 16 LYS N N 114.30 0.3 1 - 185 17 ALA H H 9.50 0.02 1 - 186 17 ALA HA H 4.45 0.02 1 - 187 17 ALA HB H 1.42 0.02 1 - 188 17 ALA C C 175.75 0.3 1 - 189 17 ALA CA C 52.46 0.3 1 - 190 17 ALA CB C 18.38 0.3 1 - 191 17 ALA N N 129.31 0.3 1 - 192 18 ILE H H 8.07 0.02 1 - 193 18 ILE HA H 4.11 0.02 1 - 194 18 ILE HB H 1.62 0.02 1 - 195 18 ILE HD1 H 0.80 0.02 1 - 196 18 ILE HG12 H 1.05 0.02 2 - 197 18 ILE HG13 H 1.42 0.02 2 - 198 18 ILE HG2 H 0.81 0.02 1 - 199 18 ILE C C 175.30 0.3 1 - 200 18 ILE CA C 63.38 0.3 1 - 201 18 ILE CB C 38.45 0.3 1 - 202 18 ILE CD1 C 17.11 0.3 1 - 203 18 ILE CG1 C 28.81 0.3 1 - 204 18 ILE CG2 C 19.51 0.3 1 - 205 18 ILE N N 123.43 0.3 1 - 206 19 ASP H H 8.31 0.02 1 - 207 19 ASP HA H 4.66 0.02 1 - 208 19 ASP HB2 H 2.92 0.02 2 - 209 19 ASP HB3 H 3.04 0.02 2 - 210 19 ASP C C 177.05 0.3 1 - 211 19 ASP CA C 53.78 0.3 1 - 212 19 ASP CB C 39.70 0.3 1 - 213 19 ASP N N 119.13 0.3 1 - 214 20 GLY H H 8.63 0.02 1 - 215 20 GLY HA2 H 3.57 0.02 2 - 216 20 GLY HA3 H 3.81 0.02 2 - 217 20 GLY C C 173.33 0.3 1 - 218 20 GLY CA C 47.54 0.3 1 - 219 20 GLY N N 103.86 0.3 1 - 220 21 ASP H H 7.78 0.02 1 - 221 21 ASP HA H 4.92 0.02 1 - 222 21 ASP HB2 H 2.48 0.02 2 - 223 21 ASP HB3 H 3.24 0.02 2 - 224 21 ASP C C 174.75 0.3 1 - 225 21 ASP CA C 51.39 0.3 1 - 226 21 ASP CB C 39.17 0.3 1 - 227 21 ASP N N 110.48 0.3 1 - 228 22 THR H H 7.56 0.02 1 - 229 22 THR HA H 5.67 0.02 1 - 230 22 THR HB H 3.74 0.02 1 - 231 22 THR HG2 H 1.11 0.02 1 - 232 22 THR C C 174.16 0.3 1 - 233 22 THR CA C 61.62 0.3 1 - 234 22 THR CB C 70.26 0.3 1 - 235 22 THR CG2 C 22.48 0.3 1 - 236 22 THR N N 114.78 0.3 1 - 237 23 VAL H H 9.04 0.02 1 - 238 23 VAL HA H 4.62 0.02 1 - 239 23 VAL HB H 1.91 0.02 1 - 240 23 VAL HG1 H 0.81 0.02 2 - 241 23 VAL HG2 H 1.09 0.02 2 - 242 23 VAL C C 172.04 0.3 1 - 243 23 VAL CA C 60.03 0.3 1 - 244 23 VAL CB C 36.25 0.3 1 - 245 23 VAL CG1 C 20.42 0.3 2 - 246 23 VAL CG2 C 22.35 0.3 2 - 247 23 VAL N N 118.98 0.3 1 - 248 24 LYS H H 9.46 0.02 1 - 249 24 LYS HA H 5.42 0.02 1 - 250 24 LYS HB2 H 1.69 0.02 2 - 251 24 LYS HB3 H 2.02 0.02 2 - 252 24 LYS HD2 H 1.39 0.02 2 - 253 24 LYS HD3 H 1.36 0.02 2 - 254 24 LYS HE2 H 2.89 0.02 1 - 255 24 LYS HE3 H 2.89 0.02 1 - 256 24 LYS HG2 H 0.78 0.02 2 - 257 24 LYS HG3 H 1.05 0.02 2 - 258 24 LYS C C 175.26 0.3 1 - 259 24 LYS CA C 55.90 0.3 1 - 260 24 LYS CB C 34.53 0.3 1 - 261 24 LYS CD C 29.74 0.3 1 - 262 24 LYS CE C 41.69 0.3 1 - 263 24 LYS CG C 25.35 0.3 1 - 264 24 LYS N N 127.06 0.3 1 - 265 25 LEU H H 9.45 0.02 1 - 266 25 LEU HA H 5.22 0.02 1 - 267 25 LEU HB2 H 1.43 0.02 2 - 268 25 LEU HB3 H 1.79 0.02 2 - 269 25 LEU HD1 H 0.78 0.02 2 - 270 25 LEU HD2 H 0.00 0.02 2 - 271 25 LEU C C 174.47 0.3 1 - 272 25 LEU CA C 52.98 0.3 1 - 273 25 LEU CB C 45.68 0.3 1 - 274 25 LEU CD1 C 24.97 0.3 2 - 275 25 LEU CD2 C 25.10 0.3 2 - 276 25 LEU CG C 26.68 0.3 1 - 277 25 LEU N N 127.07 0.3 1 - 278 26 MET H H 9.57 0.02 1 - 279 26 MET HA H 4.86 0.02 1 - 280 26 MET HB2 H 1.73 0.02 2 - 281 26 MET HB3 H 2.30 0.02 2 - 282 26 MET HG2 H 2.14 0.02 2 - 283 26 MET HG3 H 2.49 0.02 2 - 284 26 MET C C 175.25 0.3 1 - 285 26 MET CA C 54.59 0.3 1 - 286 26 MET CB C 31.49 0.3 1 - 287 26 MET CG C 32.07 0.3 1 - 288 26 MET N N 121.93 0.3 1 - 289 27 TYR H H 9.08 0.02 1 - 290 27 TYR HA H 5.06 0.02 1 - 291 27 TYR HB2 H 3.01 0.02 2 - 292 27 TYR HB3 H 3.14 0.02 2 - 293 27 TYR HD1 H 7.35 0.02 1 - 294 27 TYR HD2 H 7.35 0.02 1 - 295 27 TYR HE1 H 6.93 0.02 1 - 296 27 TYR HE2 H 6.93 0.02 1 - 297 27 TYR C C 174.02 0.3 1 - 298 27 TYR CA C 56.85 0.3 1 - 299 27 TYR CB C 41.78 0.3 1 - 300 27 TYR N N 129.50 0.3 1 - 301 28 LYS H H 9.34 0.02 1 - 302 28 LYS HA H 3.60 0.02 1 - 303 28 LYS HB2 H 1.74 0.02 2 - 304 28 LYS HB3 H 1.40 0.02 2 - 305 28 LYS HD2 H 1.52 0.02 1 - 306 28 LYS HD3 H 1.52 0.02 1 - 307 28 LYS HE2 H 3.01 0.02 1 - 308 28 LYS HE3 H 3.01 0.02 1 - 309 28 LYS HG2 H 0.45 0.02 2 - 310 28 LYS HG3 H 0.81 0.02 2 - 311 28 LYS C C 177.05 0.3 1 - 312 28 LYS CA C 57.32 0.3 1 - 313 28 LYS CB C 29.90 0.3 1 - 314 28 LYS CD C 29.34 0.3 1 - 315 28 LYS CE C 42.09 0.3 1 - 316 28 LYS CG C 24.82 0.3 1 - 317 28 LYS N N 127.38 0.3 1 - 318 29 GLY H H 8.48 0.02 1 - 319 29 GLY HA2 H 3.55 0.02 2 - 320 29 GLY HA3 H 4.11 0.02 2 - 321 29 GLY C C 173.75 0.3 1 - 322 29 GLY CA C 45.54 0.3 1 - 323 29 GLY N N 102.23 0.3 1 - 324 30 GLN H H 7.81 0.02 1 - 325 30 GLN HA H 5.03 0.02 1 - 326 30 GLN HB2 H 2.04 0.02 2 - 327 30 GLN HB3 H 2.16 0.02 2 - 328 30 GLN HG2 H 2.38 0.02 2 - 329 30 GLN HG3 H 2.40 0.02 2 - 330 30 GLN C C 173.28 0.3 1 - 331 30 GLN CA C 52.36 0.3 1 - 332 30 GLN CB C 31.42 0.3 1 - 333 30 GLN N N 118.97 0.3 1 - 334 31 PRO HA H 4.88 0.02 1 - 335 31 PRO HB2 H 1.91 0.02 2 - 336 31 PRO HB3 H 2.05 0.02 2 - 337 31 PRO C C 174.43 0.3 1 - 338 31 PRO CA C 62.62 0.3 1 - 339 31 PRO CB C 32.09 0.3 1 - 340 31 PRO CD C 50.36 0.3 1 - 341 31 PRO CG C 27.43 0.3 1 - 342 32 MET H H 9.64 0.02 1 - 343 32 MET HA H 4.64 0.02 1 - 344 32 MET HB2 H 2.01 0.02 2 - 345 32 MET HB3 H 2.15 0.02 2 - 346 32 MET HE H 1.65 0.02 1 - 347 32 MET HG2 H 2.41 0.02 2 - 348 32 MET HG3 H 2.85 0.02 2 - 349 32 MET C C 174.40 0.3 1 - 350 32 MET CA C 56.02 0.3 1 - 351 32 MET CB C 37.02 0.3 1 - 352 32 MET CG C 31.86 0.3 1 - 353 32 MET N N 125.81 0.3 1 - 354 33 THR H H 9.03 0.02 1 - 355 33 THR HA H 4.56 0.02 1 - 356 33 THR HB H 3.97 0.02 1 - 357 33 THR HG2 H 1.01 0.02 1 - 358 33 THR C C 173.03 0.3 1 - 359 33 THR CA C 63.85 0.3 1 - 360 33 THR CB C 68.48 0.3 1 - 361 33 THR CG2 C 22.43 0.3 1 - 362 33 THR N N 123.89 0.3 1 - 363 34 PHE H H 9.61 0.02 1 - 364 34 PHE HA H 4.96 0.02 1 - 365 34 PHE HB2 H 2.41 0.02 2 - 366 34 PHE HB3 H 2.84 0.02 2 - 367 34 PHE HD1 H 6.89 0.02 1 - 368 34 PHE HD2 H 6.89 0.02 1 - 369 34 PHE HE1 H 6.05 0.02 1 - 370 34 PHE HE2 H 6.05 0.02 1 - 371 34 PHE HZ H 6.09 0.02 1 - 372 34 PHE C C 173.82 0.3 1 - 373 34 PHE CA C 57.44 0.3 1 - 374 34 PHE CB C 42.36 0.3 1 - 375 34 PHE N N 125.43 0.3 1 - 376 35 ARG H H 9.62 0.02 1 - 377 35 ARG HA H 5.21 0.02 1 - 378 35 ARG HB2 H 1.87 0.02 2 - 379 35 ARG HB3 H 1.88 0.02 2 - 380 35 ARG HD2 H 3.34 0.02 1 - 381 35 ARG HD3 H 3.34 0.02 1 - 382 35 ARG HE H 7.11 0.02 1 - 383 35 ARG HG2 H 1.41 0.02 2 - 384 35 ARG HG3 H 1.43 0.02 2 - 385 35 ARG C C 176.37 0.3 1 - 386 35 ARG CA C 52.34 0.3 1 - 387 35 ARG CB C 32.87 0.3 1 - 388 35 ARG CD C 42.09 0.3 1 - 389 35 ARG CG C 24.99 0.3 1 - 390 35 ARG N N 123.01 0.3 1 - 391 36 LEU H H 8.32 0.02 1 - 392 36 LEU HA H 4.39 0.02 1 - 393 36 LEU HB2 H 1.50 0.02 2 - 394 36 LEU HB3 H 1.63 0.02 2 - 395 36 LEU HD1 H 0.75 0.02 2 - 396 36 LEU HD2 H 0.73 0.02 2 - 397 36 LEU C C 177.19 0.3 1 - 398 36 LEU CA C 55.42 0.3 1 - 399 36 LEU CB C 41.77 0.3 1 - 400 36 LEU CD1 C 24.30 0.3 2 - 401 36 LEU CD2 C 26.50 0.3 2 - 402 36 LEU CG C 28.13 0.3 1 - 403 36 LEU N N 122.68 0.3 1 - 404 37 LEU H H 7.74 0.02 1 - 405 37 LEU HA H 3.97 0.02 1 - 406 37 LEU HB2 H 0.67 0.02 2 - 407 37 LEU HB3 H 0.89 0.02 2 - 408 37 LEU HD1 H 0.53 0.02 2 - 409 37 LEU HD2 H 0.87 0.02 2 - 410 37 LEU HG H 1.54 0.02 1 - 411 37 LEU C C 177.40 0.3 1 - 412 37 LEU CA C 55.91 0.3 1 - 413 37 LEU CB C 44.22 0.3 1 - 414 37 LEU CD1 C 25.10 0.3 1 - 415 37 LEU CD2 C 25.10 0.3 1 - 416 37 LEU CG C 27.53 0.3 1 - 417 37 LEU N N 125.88 0.3 1 - 418 38 LEU H H 8.70 0.02 1 - 419 38 LEU HA H 4.10 0.02 1 - 420 38 LEU HB2 H 1.88 0.02 2 - 421 38 LEU HB3 H 2.25 0.02 2 - 422 38 LEU HD1 H 1.04 0.02 1 - 423 38 LEU HD2 H 1.04 0.02 1 - 424 38 LEU HG H 1.84 0.02 1 - 425 38 LEU C C 175.30 0.3 1 - 426 38 LEU CA C 57.24 0.3 1 - 427 38 LEU CB C 40.10 0.3 1 - 428 38 LEU CD1 C 24.73 0.3 2 - 429 38 LEU CD2 C 27.04 0.3 2 - 430 38 LEU CG C 28.26 0.3 1 - 431 38 LEU N N 113.10 0.3 1 - 432 39 VAL H H 6.97 0.02 1 - 433 39 VAL HA H 5.26 0.02 1 - 434 39 VAL HB H 1.86 0.02 1 - 435 39 VAL HG1 H 0.81 0.02 2 - 436 39 VAL HG2 H 0.99 0.02 2 - 437 39 VAL C C 174.51 0.3 1 - 438 39 VAL CA C 58.96 0.3 1 - 439 39 VAL CB C 35.45 0.3 1 - 440 39 VAL CG1 C 19.98 0.3 2 - 441 39 VAL N N 107.97 0.3 1 - 442 40 ASP H H 8.83 0.02 1 - 443 40 ASP HA H 5.13 0.02 1 - 444 40 ASP HB2 H 2.40 0.02 2 - 445 40 ASP HB3 H 2.48 0.02 2 - 446 40 ASP C C 176.28 0.3 1 - 447 40 ASP CA C 53.41 0.3 1 - 448 40 ASP CB C 43.79 0.3 1 - 449 40 ASP N N 121.59 0.3 1 - 450 41 THR H H 8.06 0.02 1 - 451 41 THR HA H 4.81 0.02 1 - 452 41 THR HB H 4.17 0.02 1 - 453 41 THR HG2 H 1.10 0.02 1 - 454 41 THR C C 175.50 0.3 1 - 455 41 THR CA C 58.72 0.3 1 - 456 41 THR CB C 67.88 0.3 1 - 457 41 THR N N 116.56 0.3 1 - 458 42 PRO HA H 4.43 0.02 1 - 459 42 PRO HB2 H 1.89 0.02 2 - 460 42 PRO HB3 H 1.75 0.02 2 - 461 42 PRO HD2 H 3.86 0.02 1 - 462 42 PRO HD3 H 3.86 0.02 1 - 463 42 PRO HG2 H 2.30 0.02 1 - 464 42 PRO HG3 H 2.30 0.02 1 - 465 42 PRO C C 176.62 0.3 1 - 466 42 PRO CA C 63.26 0.3 1 - 467 42 PRO CB C 32.49 0.3 1 - 468 42 PRO CD C 50.79 0.3 1 - 469 42 PRO CG C 27.76 0.3 1 - 470 43 GLU HA H 4.40 0.02 1 - 471 43 GLU HB2 H 1.99 0.02 2 - 472 43 GLU HB3 H 2.08 0.02 2 - 473 43 GLU HG2 H 2.35 0.02 1 - 474 43 GLU HG3 H 2.35 0.02 1 - 475 43 GLU C C 176.26 0.3 1 - 476 43 GLU CA C 56.31 0.3 1 - 477 43 GLU CB C 31.06 0.3 1 - 478 43 GLU CG C 35.93 0.3 1 - 479 44 THR H H 8.48 0.02 1 - 480 44 THR HA H 4.35 0.02 1 - 481 44 THR HB H 4.33 0.02 1 - 482 44 THR HG2 H 1.15 0.02 1 - 483 44 THR C C 174.65 0.3 1 - 484 44 THR CA C 62.02 0.3 1 - 485 44 THR CB C 69.59 0.3 1 - 486 44 THR CG2 C 21.93 0.3 1 - 487 44 THR N N 113.80 0.3 1 - 488 45 LYS H H 8.29 0.02 1 - 489 45 LYS HA H 4.34 0.02 1 - 490 45 LYS HB2 H 1.82 0.02 2 - 491 45 LYS HB3 H 1.87 0.02 2 - 492 45 LYS HG2 H 1.37 0.02 1 - 493 45 LYS HG3 H 1.37 0.02 1 - 494 45 LYS C C 174.61 0.3 1 - 495 45 LYS CA C 56.94 0.3 1 - 496 45 LYS CB C 33.30 0.3 1 - 497 45 LYS CD C 29.24 0.3 1 - 498 45 LYS CE C 42.23 0.3 1 - 499 45 LYS CG C 25.35 0.3 1 - 500 45 LYS N N 123.76 0.3 1 - 501 46 HIS H H 8.52 0.02 1 - 502 46 HIS HA H 4.91 0.02 1 - 503 46 HIS HB2 H 3.14 0.02 1 - 504 46 HIS HB3 H 3.14 0.02 1 - 505 46 HIS C C 177.02 0.3 1 - 506 46 HIS CA C 56.84 0.3 1 - 507 46 HIS CB C 32.82 0.3 1 - 508 46 HIS N N 119.43 0.3 1 - 509 47 PRO HA H 4.44 0.02 1 - 510 47 PRO HB2 H 1.90 0.02 2 - 511 47 PRO HB3 H 2.29 0.02 2 - 512 47 PRO C C 176.50 0.3 1 - 513 47 PRO CA C 63.23 0.3 1 - 514 47 PRO CB C 32.21 0.3 1 - 515 47 PRO CD C 50.97 0.3 1 - 516 47 PRO CG C 27.80 0.3 1 - 517 48 LYS H H 8.59 0.02 1 - 518 48 LYS HA H 4.29 0.02 1 - 519 48 LYS HB2 H 1.82 0.02 2 - 520 48 LYS HB3 H 1.84 0.02 2 - 521 48 LYS HG2 H 1.46 0.02 1 - 522 48 LYS HG3 H 1.46 0.02 1 - 523 48 LYS C C 176.96 0.3 1 - 524 48 LYS CA C 56.84 0.3 1 - 525 48 LYS CB C 32.98 0.3 1 - 526 48 LYS CD C 29.15 0.3 1 - 527 48 LYS CE C 42.23 0.3 1 - 528 48 LYS CG C 25.35 0.3 1 - 529 48 LYS N N 120.40 0.3 1 - 530 49 LYS H H 8.37 0.02 1 - 531 49 LYS HA H 4.31 0.02 1 - 532 49 LYS HB2 H 1.82 0.02 1 - 533 49 LYS HB3 H 1.82 0.02 1 - 534 49 LYS HG2 H 1.43 0.02 1 - 535 49 LYS HG3 H 1.43 0.02 1 - 536 49 LYS C C 178.40 0.3 1 - 537 49 LYS CA C 56.19 0.3 1 - 538 49 LYS CB C 33.30 0.3 1 - 539 49 LYS CD C 24.54 0.3 1 - 540 49 LYS CE C 41.91 0.3 1 - 541 49 LYS CG C 29.08 0.3 1 - 542 49 LYS N N 120.67 0.3 1 - 543 50 GLY H H 8.41 0.02 1 - 544 50 GLY HA2 H 3.96 0.02 2 - 545 50 GLY HA3 H 4.02 0.02 2 - 546 50 GLY C C 174.02 0.3 1 - 547 50 GLY CA C 45.31 0.3 1 - 548 50 GLY N N 110.37 0.3 1 - 549 51 VAL H H 7.96 0.02 1 - 550 51 VAL HA H 4.18 0.02 1 - 551 51 VAL HB H 2.13 0.02 1 - 552 51 VAL HG1 H 0.94 0.02 2 - 553 51 VAL HG2 H 0.95 0.02 2 - 554 51 VAL C C 176.32 0.3 1 - 555 51 VAL CA C 61.99 0.3 1 - 556 51 VAL CB C 32.52 0.3 1 - 557 51 VAL CG1 C 20.77 0.3 2 - 558 51 VAL N N 119.05 0.3 1 - 559 52 GLU H H 8.64 0.02 1 - 560 52 GLU HA H 4.25 0.02 1 - 561 52 GLU HB2 H 2.04 0.02 1 - 562 52 GLU HB3 H 2.04 0.02 1 - 563 52 GLU HG2 H 2.28 0.02 1 - 564 52 GLU HG3 H 2.28 0.02 1 - 565 52 GLU C C 176.86 0.3 1 - 566 52 GLU CA C 57.03 0.3 1 - 567 52 GLU CB C 29.57 0.3 1 - 568 52 GLU N N 124.62 0.3 1 - 569 54 TYR HA H 4.44 .02 1 - 570 54 TYR C C 176.25 0.3 1 - 571 54 TYR CA C 60.77 0.3 1 - 572 54 TYR CB C 36.31 0.3 1 - 573 55 GLY H H 8.66 0.02 1 - 574 55 GLY HA2 H 3.89 0.02 2 - 575 55 GLY HA3 H 3.97 0.02 2 - 576 55 GLY C C 174.47 0.3 1 - 577 55 GLY CA C 48.08 0.3 1 - 578 55 GLY N N 108.98 0.3 1 - 579 57 GLU HA H 4.21 0.02 1 - 580 57 GLU HB2 H 2.07 0.02 1 - 581 57 GLU HB3 H 2.07 0.02 1 - 582 57 GLU HG2 H 2.40 0.02 1 - 583 57 GLU HG3 H 2.40 0.02 1 - 584 57 GLU C C 179.33 0.3 1 - 585 57 GLU CA C 60.03 0.3 1 - 586 57 GLU CB C 29.07 0.3 1 - 587 57 GLU CG C 36.66 0.3 1 - 588 58 ALA H H 8.90 0.02 1 - 589 58 ALA HA H 4.15 0.02 1 - 590 58 ALA HB H 1.71 0.02 1 - 591 58 ALA C C 178.81 0.3 1 - 592 58 ALA CA C 55.78 0.3 1 - 593 58 ALA CB C 18.26 0.3 1 - 594 58 ALA N N 124.52 0.3 1 - 595 59 SER H H 8.25 0.02 1 - 596 59 SER HA H 3.96 0.02 1 - 597 59 SER HB2 H 3.71 0.02 2 - 598 59 SER HB3 H 3.73 0.02 2 - 599 59 SER C C 177.02 0.3 1 - 600 59 SER CA C 61.99 0.3 1 - 601 59 SER CB C 62.65 0.3 1 - 602 59 SER N N 111.68 0.3 1 - 603 60 ALA H H 8.23 0.02 1 - 604 60 ALA HA H 4.26 0.02 1 - 605 60 ALA HB H 1.53 0.02 1 - 606 60 ALA C C 176.54 0.3 1 - 607 60 ALA CA C 55.07 0.3 1 - 608 60 ALA CB C 18.38 0.3 1 - 609 60 ALA N N 123.36 0.3 1 - 610 61 PHE H H 8.20 0.02 1 - 611 61 PHE HA H 4.06 0.02 1 - 612 61 PHE HB2 H 3.13 0.02 2 - 613 61 PHE HB3 H 3.33 0.02 2 - 614 61 PHE HD1 H 7.11 0.02 1 - 615 61 PHE HD2 H 7.11 0.02 1 - 616 61 PHE HE1 H 7.22 0.02 1 - 617 61 PHE HE2 H 7.22 0.02 1 - 618 61 PHE C C 178.16 0.3 1 - 619 61 PHE CA C 61.70 0.3 1 - 620 61 PHE CB C 39.95 0.3 1 - 621 61 PHE N N 121.52 0.3 1 - 622 62 THR H H 8.67 0.02 1 - 623 62 THR HA H 3.54 0.02 1 - 624 62 THR HB H 4.15 0.02 1 - 625 62 THR HG2 H 1.02 0.02 1 - 626 62 THR C C 175.40 0.3 1 - 627 62 THR CA C 67.67 0.3 1 - 628 62 THR CB C 68.33 0.3 1 - 629 62 THR CG2 C 22.55 0.3 1 - 630 62 THR N N 120.17 0.3 1 - 631 63 LYS H H 7.84 0.02 1 - 632 63 LYS HA H 3.55 0.02 1 - 633 63 LYS HB2 H 1.75 0.02 2 - 634 63 LYS HB3 H 1.80 0.02 2 - 635 63 LYS HD2 H 1.52 0.02 2 - 636 63 LYS HD3 H 1.17 0.02 2 - 637 63 LYS HE2 H 3.10 0.02 1 - 638 63 LYS HE3 H 3.10 0.02 1 - 639 63 LYS HG2 H 1.03 0.02 2 - 640 63 LYS HG3 H 0.82 0.02 2 - 641 63 LYS C C 176.92 0.3 1 - 642 63 LYS CA C 60.31 0.3 1 - 643 63 LYS CB C 33.26 0.3 1 - 644 63 LYS CD C 30.33 0.3 1 - 645 63 LYS CE C 42.17 0.3 1 - 646 63 LYS CG C 24.64 0.3 1 - 647 63 LYS N N 119.67 0.3 1 - 648 64 LYS H H 7.90 0.02 1 - 649 64 LYS HA H 3.94 0.02 1 - 650 64 LYS HB2 H 1.73 0.02 2 - 651 64 LYS HB3 H 1.75 0.02 2 - 652 64 LYS HD2 H 1.07 0.02 1 - 653 64 LYS HD3 H 1.07 0.02 1 - 654 64 LYS HE2 H 3.08 0.02 1 - 655 64 LYS HE3 H 3.08 0.02 1 - 656 64 LYS HG2 H 0.76 0.02 2 - 657 64 LYS HG3 H 0.45 0.02 2 - 658 64 LYS C C 178.78 0.3 1 - 659 64 LYS CA C 59.23 0.3 1 - 660 64 LYS CB C 31.99 0.3 1 - 661 64 LYS CD C 29.02 0.3 1 - 662 64 LYS CE C 41.74 0.3 1 - 663 64 LYS CG C 24.54 0.3 1 - 664 64 LYS N N 117.03 0.3 1 - 665 65 MET H H 7.69 0.02 1 - 666 65 MET HA H 3.89 0.02 1 - 667 65 MET HB2 H 2.12 0.02 2 - 668 65 MET HB3 H 1.80 0.02 2 - 669 65 MET HG2 H 2.45 0.02 1 - 670 65 MET HG3 H 2.45 0.02 1 - 671 65 MET C C 179.33 0.3 1 - 672 65 MET CA C 59.76 0.3 1 - 673 65 MET CB C 32.39 0.3 1 - 674 65 MET CG C 33.02 0.3 1 - 675 65 MET N N 115.91 0.3 1 - 676 66 VAL H H 8.22 0.02 1 - 677 66 VAL HA H 4.15 0.02 1 - 678 66 VAL HB H 2.17 0.02 1 - 679 66 VAL HG1 H 0.90 0.02 2 - 680 66 VAL HG2 H 1.13 0.02 2 - 681 66 VAL C C 177.64 0.3 1 - 682 66 VAL CA C 64.41 0.3 1 - 683 66 VAL CB C 31.33 0.3 1 - 684 66 VAL N N 107.51 0.3 1 - 685 67 GLU H H 8.72 0.02 1 - 686 67 GLU HA H 3.95 0.02 1 - 687 67 GLU HB2 H 2.07 0.02 2 - 688 67 GLU HB3 H 1.87 0.02 2 - 689 67 GLU HG2 H 2.55 0.02 2 - 690 67 GLU HG3 H 2.13 0.02 2 - 691 67 GLU C C 178.09 0.3 1 - 692 67 GLU CA C 59.16 0.3 1 - 693 67 GLU CB C 29.13 0.3 1 - 694 67 GLU CG C 37.64 0.3 1 - 695 67 GLU N N 120.89 0.3 1 - 696 68 ASN H H 7.42 0.02 1 - 697 68 ASN HA H 4.65 0.02 1 - 698 68 ASN HB2 H 2.80 0.02 2 - 699 68 ASN HB3 H 2.82 0.02 2 - 700 68 ASN HD21 H 7.84 0.02 2 - 701 68 ASN HD22 H 7.05 0.02 2 - 702 68 ASN C C 174.68 0.3 1 - 703 68 ASN CA C 53.38 0.3 1 - 704 68 ASN CB C 39.04 0.3 1 - 705 68 ASN N N 113.25 0.3 1 - 706 68 ASN ND2 N 113.81 0.3 1 - 707 69 ALA H H 6.68 0.02 1 - 708 69 ALA HA H 4.50 0.02 1 - 709 69 ALA HB H 1.32 0.02 1 - 710 69 ALA C C 177.94 0.3 1 - 711 69 ALA CA C 51.48 0.3 1 - 712 69 ALA CB C 19.28 0.3 1 - 713 69 ALA N N 120.89 0.3 1 - 714 70 LYS H H 10.13 0.02 1 - 715 70 LYS HA H 4.35 0.02 1 - 716 70 LYS HB2 H 1.93 0.02 2 - 717 70 LYS HB3 H 2.03 0.02 2 - 718 70 LYS HD2 H 1.69 0.02 1 - 719 70 LYS HD3 H 1.69 0.02 1 - 720 70 LYS HE2 H 3.04 0.02 1 - 721 70 LYS HE3 H 3.04 0.02 1 - 722 70 LYS HG2 H 1.58 0.02 1 - 723 70 LYS HG3 H 1.58 0.02 1 - 724 70 LYS C C 177.88 0.3 1 - 725 70 LYS CA C 57.92 0.3 1 - 726 70 LYS CB C 32.27 0.3 1 - 727 70 LYS CD C 28.54 0.3 1 - 728 70 LYS CE C 42.09 0.3 1 - 729 70 LYS CG C 25.09 0.3 1 - 730 70 LYS N N 125.59 0.3 1 - 731 71 LYS H H 8.94 0.02 1 - 732 71 LYS HA H 4.66 0.02 1 - 733 71 LYS HB2 H 1.68 0.02 2 - 734 71 LYS HB3 H 1.86 0.02 2 - 735 71 LYS HD2 H 1.22 0.02 1 - 736 71 LYS HD3 H 1.22 0.02 1 - 737 71 LYS HE2 H 2.95 0.02 1 - 738 71 LYS HE3 H 2.95 0.02 1 - 739 71 LYS HG2 H 1.47 0.02 1 - 740 71 LYS HG3 H 1.47 0.02 1 - 741 71 LYS C C 174.77 0.3 1 - 742 71 LYS CA C 55.42 0.3 1 - 743 71 LYS CB C 35.48 0.3 1 - 744 71 LYS CD C 29.40 0.3 1 - 745 71 LYS CE C 41.94 0.3 1 - 746 71 LYS CG C 25.11 0.3 1 - 747 71 LYS N N 121.20 0.3 1 - 748 72 ILE H H 8.99 0.02 1 - 749 72 ILE HA H 5.26 0.02 1 - 750 72 ILE HB H 1.86 0.02 1 - 751 72 ILE HD1 H 0.66 0.02 1 - 752 72 ILE HG12 H 1.20 0.02 1 - 753 72 ILE HG13 H 1.20 0.02 1 - 754 72 ILE HG2 H 0.87 0.02 1 - 755 72 ILE C C 175.40 0.3 1 - 756 72 ILE CA C 58.51 0.3 1 - 757 72 ILE CB C 38.21 0.3 1 - 758 72 ILE CD1 C 12.90 0.3 1 - 759 72 ILE CG1 C 28.02 0.3 1 - 760 72 ILE CG2 C 17.85 0.3 1 - 761 72 ILE N N 128.71 0.3 1 - 762 73 GLU H H 8.79 0.02 1 - 763 73 GLU HA H 5.26 0.02 1 - 764 73 GLU HB2 H 1.93 0.02 2 - 765 73 GLU HB3 H 1.73 0.02 2 - 766 73 GLU HG2 H 2.79 0.02 1 - 767 73 GLU HG3 H 2.79 0.02 1 - 768 73 GLU C C 175.06 0.3 1 - 769 73 GLU CA C 53.76 0.3 1 - 770 73 GLU CB C 36.43 0.3 1 - 771 73 GLU CG C 37.53 0.3 1 - 772 73 GLU N N 122.88 0.3 1 - 773 74 VAL H H 9.56 0.02 1 - 774 74 VAL HA H 4.57 0.02 1 - 775 74 VAL HB H 1.27 0.02 1 - 776 74 VAL HG1 H -0.14 0.02 2 - 777 74 VAL HG2 H 0.25 0.02 2 - 778 74 VAL C C 174.30 0.3 1 - 779 74 VAL CA C 59.63 0.3 1 - 780 74 VAL CB C 34.52 0.3 1 - 781 74 VAL CG1 C 20.05 0.3 2 - 782 74 VAL CG2 C 21.26 0.3 2 - 783 74 VAL N N 117.11 0.3 1 - 784 75 GLU H H 8.87 0.02 1 - 785 75 GLU HA H 5.13 0.02 1 - 786 75 GLU HB2 H 1.83 0.02 2 - 787 75 GLU HB3 H 2.93 0.02 2 - 788 75 GLU HG2 H 2.21 0.02 1 - 789 75 GLU HG3 H 2.21 0.02 1 - 790 75 GLU C C 175.60 0.3 1 - 791 75 GLU CA C 54.47 0.3 1 - 792 75 GLU CB C 35.83 0.3 1 - 793 75 GLU CG C 36.97 0.3 1 - 794 75 GLU N N 126.60 0.3 1 - 795 76 PHE H H 8.83 0.02 1 - 796 76 PHE HA H 4.75 0.02 1 - 797 76 PHE HB2 H 2.88 0.02 2 - 798 76 PHE HB3 H 3.59 0.02 2 - 799 76 PHE HD1 H 7.69 0.02 1 - 800 76 PHE HD2 H 7.69 0.02 1 - 801 76 PHE HE1 H 7.31 0.02 1 - 802 76 PHE HE2 H 7.31 0.02 1 - 803 76 PHE HZ H 6.72 0.02 1 - 804 76 PHE C C 176.50 0.3 1 - 805 76 PHE CA C 59.70 0.3 1 - 806 76 PHE CB C 39.75 0.3 1 - 807 76 PHE N N 126.44 0.3 1 - 808 77 ASP H H 9.44 0.02 1 - 809 77 ASP HA H 5.31 0.02 1 - 810 77 ASP HB2 H 2.46 0.02 2 - 811 77 ASP HB3 H 3.81 0.02 2 - 812 77 ASP C C 177.67 0.3 1 - 813 77 ASP CA C 51.79 0.3 1 - 814 77 ASP CB C 43.15 0.3 1 - 815 77 ASP N N 122.98 0.3 1 - 816 78 LYS H H 10.43 0.02 1 - 817 78 LYS HA H 4.24 0.02 1 - 818 78 LYS HB2 H 1.89 0.02 2 - 819 78 LYS HB3 H 1.92 0.02 2 - 820 78 LYS HD2 H 1.59 0.02 1 - 821 78 LYS HD3 H 1.59 0.02 1 - 822 78 LYS HE2 H 3.13 0.02 1 - 823 78 LYS HE3 H 3.13 0.02 1 - 824 78 LYS HG2 H 0.75 0.02 2 - 825 78 LYS HG3 H 0.97 0.02 2 - 826 78 LYS C C 177.16 0.3 1 - 827 78 LYS CA C 57.63 0.3 1 - 828 78 LYS CB C 33.72 0.3 1 - 829 78 LYS CD C 29.26 0.3 1 - 830 78 LYS CE C 42.35 0.3 1 - 831 78 LYS CG C 24.90 0.3 1 - 832 78 LYS N N 119.09 0.3 1 - 833 79 GLY H H 8.59 0.02 1 - 834 79 GLY HA2 H 3.30 0.02 2 - 835 79 GLY HA3 H 4.36 0.02 2 - 836 79 GLY C C 173.63 0.3 1 - 837 79 GLY CA C 44.61 0.3 1 - 838 79 GLY N N 110.91 0.3 1 - 839 80 GLN H H 8.65 0.02 1 - 840 80 GLN HA H 4.11 0.02 1 - 841 80 GLN HB2 H 2.05 0.02 2 - 842 80 GLN HB3 H 2.03 0.02 2 - 843 80 GLN HG2 H 2.42 0.02 1 - 844 80 GLN HG3 H 2.42 0.02 1 - 845 80 GLN C C 176.92 0.3 1 - 846 80 GLN CA C 57.09 0.3 1 - 847 80 GLN CB C 29.19 0.3 1 - 848 80 GLN CG C 33.85 0.3 1 - 849 80 GLN N N 125.23 0.3 1 - 850 81 ARG H H 8.67 0.02 1 - 851 81 ARG HA H 4.65 0.02 1 - 852 81 ARG HB2 H 1.70 0.02 2 - 853 81 ARG HB3 H 1.63 0.02 2 - 854 81 ARG HD2 H 2.89 0.02 1 - 855 81 ARG HD3 H 2.89 0.02 1 - 856 81 ARG HE H 7.10 0.02 1 - 857 81 ARG HG2 H 1.37 0.02 1 - 858 81 ARG HG3 H 1.37 0.02 1 - 859 81 ARG C C 176.26 0.3 1 - 860 81 ARG CA C 57.80 0.3 1 - 861 81 ARG CB C 32.39 0.3 1 - 862 81 ARG CD C 43.45 0.3 1 - 863 81 ARG CG C 28.01 0.3 1 - 864 81 ARG N N 121.69 0.3 1 - 865 82 THR H H 7.34 0.02 1 - 866 82 THR HA H 5.58 0.02 1 - 867 82 THR HB H 3.88 0.02 1 - 868 82 THR HG2 H 0.94 0.02 1 - 869 82 THR C C 174.78 0.3 1 - 870 82 THR CA C 58.17 0.3 1 - 871 82 THR CB C 72.65 0.3 1 - 872 82 THR CG2 C 21.45 0.3 1 - 873 82 THR N N 106.56 0.3 1 - 874 83 ASP H H 8.71 0.02 1 - 875 83 ASP HA H 4.70 0.02 1 - 876 83 ASP HB2 H 2.66 0.02 2 - 877 83 ASP HB3 H 3.48 0.02 2 - 878 83 ASP C C 178.95 0.3 1 - 879 83 ASP CA C 52.05 0.3 1 - 880 83 ASP CB C 42.09 0.3 1 - 881 83 ASP N N 120.75 0.3 1 - 882 84 LYS H H 8.30 0.02 1 - 883 84 LYS HA H 4.04 0.02 1 - 884 84 LYS HB2 H 1.51 0.02 2 - 885 84 LYS HB3 H 1.65 0.02 2 - 886 84 LYS HD2 H 1.45 0.02 1 - 887 84 LYS HD3 H 1.45 0.02 1 - 888 84 LYS HE2 H 2.65 0.02 1 - 889 84 LYS HE3 H 2.65 0.02 1 - 890 84 LYS HG2 H 0.44 0.02 2 - 891 84 LYS HG3 H 1.00 0.02 2 - 892 84 LYS C C 176.54 0.3 1 - 893 84 LYS CA C 58.03 0.3 1 - 894 84 LYS CB C 31.33 0.3 1 - 895 84 LYS CD C 29.36 0.3 1 - 896 84 LYS CE C 41.89 0.3 1 - 897 84 LYS CG C 23.27 0.3 1 - 898 84 LYS N N 116.54 0.3 1 - 899 85 TYR H H 7.98 0.02 1 - 900 85 TYR HA H 4.61 0.02 1 - 901 85 TYR HB2 H 2.79 0.02 2 - 902 85 TYR HB3 H 3.38 0.02 2 - 903 85 TYR HD1 H 7.06 0.02 1 - 904 85 TYR HD2 H 7.06 0.02 1 - 905 85 TYR HE1 H 6.83 0.02 1 - 906 85 TYR HE2 H 6.83 0.02 1 - 907 85 TYR C C 176.23 0.3 1 - 908 85 TYR CA C 57.10 0.3 1 - 909 85 TYR CB C 38.11 0.3 1 - 910 85 TYR N N 118.92 0.3 1 - 911 86 GLY H H 8.15 0.02 1 - 912 86 GLY HA2 H 3.62 0.02 2 - 913 86 GLY HA3 H 4.22 0.02 2 - 914 86 GLY C C 176.37 0.3 1 - 915 86 GLY CA C 45.55 0.3 1 - 916 86 GLY N N 108.24 0.3 1 - 917 87 ARG H H 8.52 0.02 1 - 918 87 ARG HA H 4.45 0.02 1 - 919 87 ARG HB2 H 1.68 0.02 2 - 920 87 ARG HB3 H 2.04 0.02 2 - 921 87 ARG HE H 7.25 0.02 1 - 922 87 ARG HG2 H 1.36 0.02 1 - 923 87 ARG HG3 H 1.36 0.02 1 - 924 87 ARG C C 177.09 0.3 1 - 925 87 ARG CA C 55.66 0.3 1 - 926 87 ARG CB C 30.02 0.3 1 - 927 87 ARG CD C 43.45 0.3 1 - 928 87 ARG CG C 27.43 0.3 1 - 929 87 ARG N N 121.29 0.3 1 - 930 88 GLY H H 8.81 0.02 1 - 931 88 GLY HA2 H 2.73 0.02 2 - 932 88 GLY HA3 H 4.46 0.02 2 - 933 88 GLY C C 171.93 0.3 1 - 934 88 GLY CA C 45.01 0.3 1 - 935 88 GLY N N 108.22 0.3 1 - 936 89 LEU H H 8.34 0.02 1 - 937 89 LEU HA H 5.12 0.02 1 - 938 89 LEU HB2 H 1.17 0.02 2 - 939 89 LEU HB3 H 1.78 0.02 2 - 940 89 LEU HD1 H 0.69 0.02 1 - 941 89 LEU HD2 H 0.69 0.02 1 - 942 89 LEU HG H 1.50 0.02 1 - 943 89 LEU C C 174.92 0.3 1 - 944 89 LEU CA C 53.05 0.3 1 - 945 89 LEU CB C 42.48 0.3 1 - 946 89 LEU CD1 C 22.96 0.3 2 - 947 89 LEU CD2 C 22.84 0.3 2 - 948 89 LEU CG C 25.75 0.3 1 - 949 89 LEU N N 125.52 0.3 1 - 950 90 ALA H H 7.57 0.02 1 - 951 90 ALA HA H 4.81 0.02 1 - 952 90 ALA HB H 0.76 0.02 1 - 953 90 ALA C C 177.09 0.3 1 - 954 90 ALA CA C 50.68 0.3 1 - 955 90 ALA CB C 23.97 0.3 1 - 956 90 ALA N N 119.90 0.3 1 - 957 91 TYR H H 9.00 0.02 1 - 958 91 TYR HA H 4.61 0.02 1 - 959 91 TYR HB2 H 2.80 0.02 2 - 960 91 TYR HB3 H 3.45 0.02 2 - 961 91 TYR HD1 H 7.49 0.02 1 - 962 91 TYR HD2 H 7.14 0.02 1 - 963 91 TYR HE1 H 6.72 0.02 1 - 964 91 TYR HE2 H 6.52 0.02 1 - 965 91 TYR C C 174.47 0.3 1 - 966 91 TYR CA C 57.09 0.3 1 - 967 91 TYR CB C 37.62 0.3 1 - 968 91 TYR N N 122.41 0.3 1 - 969 92 ILE H H 7.93 0.02 1 - 970 92 ILE HA H 4.92 0.02 1 - 971 92 ILE HB H 1.47 0.02 1 - 972 92 ILE HD1 H 0.30 0.02 1 - 973 92 ILE HG12 H 1.02 0.02 1 - 974 92 ILE HG13 H 1.02 0.02 1 - 975 92 ILE HG2 H 0.70 0.02 1 - 976 92 ILE C C 173.78 0.3 1 - 977 92 ILE CA C 58.63 0.3 1 - 978 92 ILE CB C 38.92 0.3 1 - 979 92 ILE CD1 C 12.34 0.3 1 - 980 92 ILE CG1 C 27.89 0.3 1 - 981 92 ILE CG2 C 16.87 0.3 1 - 982 92 ILE N N 122.33 0.3 1 - 983 93 TYR H H 9.55 0.02 1 - 984 93 TYR HA H 5.06 0.02 1 - 985 93 TYR HB2 H 2.35 0.02 2 - 986 93 TYR HB3 H 2.82 0.02 2 - 987 93 TYR HD1 H 6.70 0.02 1 - 988 93 TYR HD2 H 6.70 0.02 1 - 989 93 TYR HE1 H 6.60 0.02 1 - 990 93 TYR HE2 H 6.60 0.02 1 - 991 93 TYR C C 173.94 0.3 1 - 992 93 TYR CA C 56.37 0.3 1 - 993 93 TYR CB C 41.53 0.3 1 - 994 93 TYR N N 125.95 0.3 1 - 995 94 ALA H H 9.28 0.02 1 - 996 94 ALA HA H 4.96 0.02 1 - 997 94 ALA HB H 1.14 0.02 1 - 998 94 ALA C C 175.76 0.3 1 - 999 94 ALA CA C 49.84 0.3 1 - 1000 94 ALA CB C 20.99 0.3 1 - 1001 94 ALA N N 125.49 0.3 1 - 1002 95 ASP H H 9.75 0.02 1 - 1003 95 ASP HA H 4.43 0.02 1 - 1004 95 ASP HB2 H 2.73 0.02 2 - 1005 95 ASP HB3 H 2.95 0.02 2 - 1006 95 ASP C C 176.16 0.3 1 - 1007 95 ASP CA C 56.49 0.3 1 - 1008 95 ASP CB C 39.51 0.3 1 - 1009 95 ASP N N 127.45 0.3 1 - 1010 96 GLY H H 9.41 0.02 1 - 1011 96 GLY HA2 H 3.70 0.02 2 - 1012 96 GLY HA3 H 4.22 0.02 2 - 1013 96 GLY C C 173.92 0.3 1 - 1014 96 GLY CA C 45.01 0.3 1 - 1015 96 GLY N N 102.88 0.3 1 - 1016 97 LYS H H 7.87 0.02 1 - 1017 97 LYS HA H 4.66 0.02 1 - 1018 97 LYS HB2 H 1.73 0.02 2 - 1019 97 LYS HB3 H 1.86 0.02 2 - 1020 97 LYS HD2 H 1.72 0.02 1 - 1021 97 LYS HD3 H 1.72 0.02 1 - 1022 97 LYS HE2 H 2.78 0.02 1 - 1023 97 LYS HE3 H 2.78 0.02 1 - 1024 97 LYS HG2 H 1.45 0.02 1 - 1025 97 LYS HG3 H 1.45 0.02 1 - 1026 97 LYS C C 176.04 0.3 1 - 1027 97 LYS CA C 54.36 0.3 1 - 1028 97 LYS CB C 33.22 0.3 1 - 1029 97 LYS CD C 28.59 0.3 1 - 1030 97 LYS CE C 42.05 0.3 1 - 1031 97 LYS CG C 24.64 0.3 1 - 1032 97 LYS N N 121.14 0.3 1 - 1033 98 MET H H 9.33 0.02 1 - 1034 98 MET HA H 3.80 0.02 1 - 1035 98 MET HB2 H 1.94 0.02 2 - 1036 98 MET HB3 H 1.97 0.02 2 - 1037 98 MET HE H 1.40 0.02 1 - 1038 98 MET HG2 H 2.17 0.02 1 - 1039 98 MET HG3 H 2.17 0.02 1 - 1040 98 MET C C 177.65 0.3 1 - 1041 98 MET CA C 56.02 0.3 1 - 1042 98 MET CB C 34.53 0.3 1 - 1043 98 MET CG C 28.27 0.3 1 - 1044 98 MET N N 126.73 0.3 1 - 1045 99 VAL H H 10.20 0.02 1 - 1046 99 VAL HA H 3.71 0.02 1 - 1047 99 VAL HB H 1.83 0.02 1 - 1048 99 VAL HG1 H 0.96 0.02 2 - 1049 99 VAL HG2 H 1.00 0.02 2 - 1050 99 VAL C C 177.26 0.3 1 - 1051 99 VAL CA C 65.91 0.3 1 - 1052 99 VAL CB C 32.49 0.3 1 - 1053 99 VAL CG1 C 20.97 0.3 1 - 1054 99 VAL CG2 C 20.97 0.3 1 - 1055 99 VAL N N 135.75 0.3 1 - 1056 100 ASN H H 9.69 0.02 1 - 1057 100 ASN HA H 4.07 0.02 1 - 1058 100 ASN HB2 H 2.73 0.02 2 - 1059 100 ASN HB3 H 2.91 0.02 2 - 1060 100 ASN HD21 H 6.56 0.02 2 - 1061 100 ASN HD22 H 9.58 0.02 2 - 1062 100 ASN C C 174.20 0.3 1 - 1063 100 ASN CA C 56.97 0.3 1 - 1064 100 ASN CB C 34.92 0.3 1 - 1065 100 ASN N N 108.27 0.3 1 - 1066 100 ASN ND2 N 121.03 0.3 1 - 1067 101 GLU H H 6.12 0.02 1 - 1068 101 GLU HA H 3.66 0.02 1 - 1069 101 GLU HB2 H 1.89 0.02 2 - 1070 101 GLU HB3 H 2.23 0.02 2 - 1071 101 GLU HG2 H 2.13 0.02 1 - 1072 101 GLU HG3 H 2.13 0.02 1 - 1073 101 GLU C C 180.98 0.3 1 - 1074 101 GLU CA C 59.49 0.3 1 - 1075 101 GLU CB C 30.40 0.3 1 - 1076 101 GLU CG C 35.20 0.3 1 - 1077 101 GLU N N 112.46 0.3 1 - 1078 102 ALA H H 7.82 0.02 1 - 1079 102 ALA HA H 4.08 0.02 1 - 1080 102 ALA HB H 1.70 0.02 1 - 1081 102 ALA C C 179.67 0.3 1 - 1082 102 ALA CA C 55.42 0.3 1 - 1083 102 ALA CB C 18.26 0.3 1 - 1084 102 ALA N N 122.31 0.3 1 - 1085 103 LEU H H 8.04 0.02 1 - 1086 103 LEU HA H 3.29 0.02 1 - 1087 103 LEU HB2 H 1.09 0.02 2 - 1088 103 LEU HB3 H 1.70 0.02 2 - 1089 103 LEU HD1 H 0.79 0.02 1 - 1090 103 LEU HD2 H 0.79 0.02 1 - 1091 103 LEU HG H 1.56 0.02 1 - 1092 103 LEU C C 178.74 0.3 1 - 1093 103 LEU CA C 57.90 0.3 1 - 1094 103 LEU CB C 45.15 0.3 1 - 1095 103 LEU CD1 C 24.29 0.3 2 - 1096 103 LEU CD2 C 24.41 0.3 2 - 1097 103 LEU CG C 26.96 0.3 1 - 1098 103 LEU N N 115.95 0.3 1 - 1099 104 VAL H H 6.81 0.02 1 - 1100 104 VAL HA H 3.90 0.02 1 - 1101 104 VAL HB H 2.08 0.02 1 - 1102 104 VAL HG1 H 1.00 0.02 1 - 1103 104 VAL HG2 H 1.00 0.02 1 - 1104 104 VAL C C 180.40 0.3 1 - 1105 104 VAL CA C 64.81 0.3 1 - 1106 104 VAL CB C 31.99 0.3 1 - 1107 104 VAL CG1 C 22.84 0.3 2 - 1108 104 VAL CG2 C 23.81 0.3 2 - 1109 104 VAL N N 116.24 0.3 1 - 1110 105 ARG H H 9.17 0.02 1 - 1111 105 ARG HA H 4.11 0.02 1 - 1112 105 ARG HB2 H 2.01 0.02 2 - 1113 105 ARG HB3 H 2.04 0.02 2 - 1114 105 ARG HE H 7.40 0.02 1 - 1115 105 ARG HG2 H 1.54 0.02 1 - 1116 105 ARG HG3 H 1.54 0.02 1 - 1117 105 ARG C C 176.12 0.3 1 - 1118 105 ARG CA C 57.10 0.3 1 - 1119 105 ARG CB C 28.27 0.3 1 - 1120 105 ARG CD C 41.77 0.3 1 - 1121 105 ARG CG C 27.16 0.3 1 - 1122 105 ARG N N 122.53 0.3 1 - 1123 106 GLN H H 7.19 0.02 1 - 1124 106 GLN HA H 4.30 0.02 1 - 1125 106 GLN HB2 H 1.47 0.02 2 - 1126 106 GLN HB3 H 1.99 0.02 2 - 1127 106 GLN HG2 H 2.39 0.02 2 - 1128 106 GLN HG3 H 2.41 0.02 2 - 1129 106 GLN C C 175.71 0.3 1 - 1130 106 GLN CA C 54.05 0.3 1 - 1131 106 GLN CB C 28.41 0.3 1 - 1132 106 GLN CG C 33.86 0.3 1 - 1133 106 GLN N N 111.79 0.3 1 - 1134 107 GLY H H 8.04 0.02 1 - 1135 107 GLY HA2 H 4.03 0.02 2 - 1136 107 GLY HA3 H 4.24 0.02 2 - 1137 107 GLY C C 172.27 0.3 1 - 1138 107 GLY CA C 46.47 0.3 1 - 1139 107 GLY N N 106.71 0.3 1 - 1140 108 LEU H H 7.70 0.02 1 - 1141 108 LEU HA H 4.32 0.02 1 - 1142 108 LEU HB2 H 1.26 0.02 2 - 1143 108 LEU HB3 H 1.41 0.02 2 - 1144 108 LEU HD1 H 0.76 0.02 2 - 1145 108 LEU HD2 H 0.43 0.02 2 - 1146 108 LEU HG H 1.07 0.02 1 - 1147 108 LEU C C 173.23 0.3 1 - 1148 108 LEU CA C 53.38 0.3 1 - 1149 108 LEU CB C 43.55 0.3 1 - 1150 108 LEU CD1 C 22.78 0.3 1 - 1151 108 LEU CD2 C 22.78 0.3 1 - 1152 108 LEU CG C 26.19 0.3 1 - 1153 108 LEU N N 114.23 0.3 1 - 1154 109 ALA H H 7.10 0.02 1 - 1155 109 ALA HA H 4.47 0.02 1 - 1156 109 ALA HB H 1.06 0.02 1 - 1157 109 ALA C C 174.44 0.3 1 - 1158 109 ALA CA C 50.33 0.3 1 - 1159 109 ALA CB C 24.55 0.3 1 - 1160 109 ALA N N 113.42 0.3 1 - 1161 110 LYS H H 8.15 0.02 1 - 1162 110 LYS HA H 5.08 0.02 1 - 1163 110 LYS HB2 H 1.84 0.02 2 - 1164 110 LYS HB3 H 1.87 0.02 2 - 1165 110 LYS C C 175.54 0.3 1 - 1166 110 LYS CA C 53.91 0.3 1 - 1167 110 LYS CB C 35.58 0.3 1 - 1168 110 LYS CD C 29.48 0.3 1 - 1169 110 LYS CE C 41.89 0.3 1 - 1170 110 LYS CG C 24.61 0.3 1 - 1171 110 LYS N N 117.66 0.3 1 - 1172 111 VAL H H 9.13 0.02 1 - 1173 111 VAL HA H 4.52 0.02 1 - 1174 111 VAL HB H 1.98 0.02 1 - 1175 111 VAL HG1 H 0.92 0.02 2 - 1176 111 VAL HG2 H 1.00 0.02 2 - 1177 111 VAL C C 176.67 0.3 1 - 1178 111 VAL CA C 63.38 0.3 1 - 1179 111 VAL CB C 30.97 0.3 1 - 1180 111 VAL CG1 C 20.93 0.3 2 - 1181 111 VAL CG2 C 24.41 0.3 2 - 1182 111 VAL N N 122.08 0.3 1 - 1183 112 ALA H H 7.92 0.02 1 - 1184 112 ALA HA H 4.16 0.02 1 - 1185 112 ALA HB H 1.00 0.02 1 - 1186 112 ALA C C 174.44 0.3 1 - 1187 112 ALA CA C 51.16 0.3 1 - 1188 112 ALA CB C 22.43 0.3 1 - 1189 112 ALA N N 131.77 0.3 1 - 1190 113 TYR H H 8.09 0.02 1 - 1191 113 TYR HA H 3.90 0.02 1 - 1192 113 TYR HB2 H 2.90 0.02 2 - 1193 113 TYR HB3 H 3.03 0.02 2 - 1194 113 TYR HD1 H 6.77 0.02 1 - 1195 113 TYR HD2 H 6.77 0.02 1 - 1196 113 TYR HE1 H 6.90 0.02 1 - 1197 113 TYR HE2 H 6.90 0.02 1 - 1198 113 TYR C C 175.23 0.3 1 - 1199 113 TYR CA C 58.56 0.3 1 - 1200 113 TYR CB C 36.51 0.3 1 - 1201 113 TYR N N 115.64 0.3 1 - 1202 114 VAL H H 7.69 0.02 1 - 1203 114 VAL HA H 3.66 0.02 1 - 1204 114 VAL HB H 1.81 0.02 1 - 1205 114 VAL HG1 H 0.71 0.02 2 - 1206 114 VAL HG2 H 0.72 0.02 2 - 1207 114 VAL C C 174.50 0.3 1 - 1208 114 VAL CA C 62.19 0.3 1 - 1209 114 VAL CB C 31.92 0.3 1 - 1210 114 VAL CG1 C 22.09 0.3 1 - 1211 114 VAL CG2 C 22.09 0.3 1 - 1212 114 VAL N N 123.79 0.3 1 - 1213 115 TYR H H 8.94 0.02 1 - 1214 115 TYR HA H 4.81 0.02 1 - 1215 115 TYR HB2 H 3.01 0.02 2 - 1216 115 TYR HB3 H 2.97 0.02 2 - 1217 115 TYR HD1 H 7.21 0.02 1 - 1218 115 TYR HD2 H 7.21 0.02 1 - 1219 115 TYR HE1 H 6.83 0.02 1 - 1220 115 TYR HE2 H 6.83 0.02 1 - 1221 115 TYR C C 175.76 0.3 1 - 1222 115 TYR CA C 56.94 0.3 1 - 1223 115 TYR CB C 39.40 0.3 1 - 1224 115 TYR N N 127.70 0.3 1 - 1225 116 LYS H H 8.79 0.02 1 - 1226 116 LYS HA H 3.90 0.02 1 - 1227 116 LYS HB2 H 1.76 0.02 1 - 1228 116 LYS HB3 H 1.76 0.02 1 - 1229 116 LYS HD2 H 1.73 0.02 1 - 1230 116 LYS HD3 H 1.73 0.02 1 - 1231 116 LYS HE2 H 2.98 0.02 1 - 1232 116 LYS HE3 H 2.98 0.02 1 - 1233 116 LYS HG2 H 1.51 0.02 2 - 1234 116 LYS HG3 H 1.28 0.02 2 - 1235 116 LYS C C 175.13 0.3 1 - 1236 116 LYS CA C 56.25 0.3 1 - 1237 116 LYS CB C 31.49 0.3 1 - 1238 116 LYS CD C 29.46 0.3 1 - 1239 116 LYS CE C 41.88 0.3 1 - 1240 116 LYS CG C 24.66 0.3 1 - 1241 116 LYS N N 125.30 0.3 1 - 1242 117 PRO HA H 4.57 0.02 1 - 1243 117 PRO HB2 H 2.15 0.02 2 - 1244 117 PRO HB3 H 2.38 0.02 2 - 1245 117 PRO HD2 H 3.59 0.02 1 - 1246 117 PRO HD3 H 3.59 0.02 1 - 1247 117 PRO C C 174.39 0.3 1 - 1248 117 PRO CA C 63.97 0.3 1 - 1249 117 PRO CB C 32.70 0.3 1 - 1250 117 PRO CD C 49.50 0.3 1 - 1251 117 PRO CG C 23.70 0.3 1 - 1252 118 ASN H H 8.66 0.02 1 - 1253 118 ASN HA H 5.28 0.02 1 - 1254 118 ASN HB2 H 3.13 0.02 2 - 1255 118 ASN HB3 H 3.53 0.02 2 - 1256 118 ASN HD21 H 7.42 0.02 2 - 1257 118 ASN HD22 H 8.09 0.02 2 - 1258 118 ASN C C 174.42 0.3 1 - 1259 118 ASN CA C 51.63 0.3 1 - 1260 118 ASN CB C 36.19 0.3 1 - 1261 118 ASN N N 127.95 0.3 1 - 1262 118 ASN ND2 N 107.95 0.3 1 - 1263 119 ASN H H 8.11 0.02 1 - 1264 119 ASN HA H 4.88 0.02 1 - 1265 119 ASN HB2 H 2.07 0.02 2 - 1266 119 ASN HB3 H 3.25 0.02 2 - 1267 119 ASN HD21 H 7.65 0.02 2 - 1268 119 ASN HD22 H 6.87 0.02 2 - 1269 119 ASN C C 177.98 0.3 1 - 1270 119 ASN CA C 52.05 0.3 1 - 1271 119 ASN CB C 39.70 0.3 1 - 1272 119 ASN N N 117.60 0.3 1 - 1273 119 ASN ND2 N 111.18 0.3 1 - 1274 120 THR H H 10.71 0.02 1 - 1275 120 THR HA H 3.88 0.02 1 - 1276 120 THR HB H 3.78 0.02 1 - 1277 120 THR HG2 H 0.74 0.02 1 - 1278 120 THR C C 175.57 0.3 1 - 1279 120 THR CA C 66.54 0.3 1 - 1280 120 THR CB C 69.06 0.3 1 - 1281 120 THR N N 123.79 0.3 1 - 1282 121 HIS H H 6.88 0.02 1 - 1283 121 HIS HA H 5.46 0.02 1 - 1284 121 HIS HB2 H 2.35 0.02 2 - 1285 121 HIS HB3 H 3.24 0.02 2 - 1286 121 HIS C C 174.06 0.3 1 - 1287 121 HIS CA C 52.98 0.3 1 - 1288 121 HIS CB C 28.27 0.3 1 - 1289 121 HIS N N 111.70 0.3 1 - 1290 122 GLU H H 7.53 0.02 1 - 1291 122 GLU HA H 3.70 0.02 1 - 1292 122 GLU HB2 H 1.96 0.02 2 - 1293 122 GLU HB3 H 2.21 0.02 2 - 1294 122 GLU HG2 H 2.13 0.02 1 - 1295 122 GLU HG3 H 2.13 0.02 1 - 1296 122 GLU C C 177.19 0.3 1 - 1297 122 GLU CA C 61.22 0.3 1 - 1298 122 GLU CB C 30.28 0.3 1 - 1299 122 GLU CG C 35.20 0.3 1 - 1300 122 GLU N N 119.96 0.3 1 - 1301 123 GLN H H 8.92 0.02 1 - 1302 123 GLN HA H 3.98 0.02 1 - 1303 123 GLN HB2 H 2.15 0.02 2 - 1304 123 GLN HB3 H 2.12 0.02 2 - 1305 123 GLN HG2 H 2.45 0.02 1 - 1306 123 GLN HG3 H 2.45 0.02 1 - 1307 123 GLN C C 178.57 0.3 1 - 1308 123 GLN CA C 59.63 0.3 1 - 1309 123 GLN CB C 27.34 0.3 1 - 1310 123 GLN CG C 33.98 0.3 1 - 1311 123 GLN N N 117.23 0.3 1 - 1312 124 LEU H H 7.93 0.02 1 - 1313 124 LEU HA H 4.11 0.02 1 - 1314 124 LEU HB2 H 1.78 0.02 2 - 1315 124 LEU HB3 H 1.79 0.02 2 - 1316 124 LEU HD1 H 0.74 0.02 2 - 1317 124 LEU HD2 H 0.90 0.02 2 - 1318 124 LEU HG H 1.49 0.02 1 - 1319 124 LEU C C 179.12 0.3 1 - 1320 124 LEU CA C 58.27 0.3 1 - 1321 124 LEU CB C 42.25 0.3 1 - 1322 124 LEU CD1 C 24.06 0.3 2 - 1323 124 LEU CD2 C 25.80 0.3 2 - 1324 124 LEU CG C 27.08 0.3 1 - 1325 124 LEU N N 121.55 0.3 1 - 1326 125 LEU H H 7.89 0.02 1 - 1327 125 LEU HA H 4.00 0.02 1 - 1328 125 LEU HB2 H 1.55 0.02 2 - 1329 125 LEU HB3 H 1.88 0.02 2 - 1330 125 LEU HD1 H 0.75 0.02 2 - 1331 125 LEU HD2 H 0.91 0.02 2 - 1332 125 LEU HG H 1.80 0.02 1 - 1333 125 LEU C C 179.12 0.3 1 - 1334 125 LEU CA C 58.96 0.3 1 - 1335 125 LEU CB C 41.16 0.3 1 - 1336 125 LEU CD1 C 24.05 0.3 2 - 1337 125 LEU CD2 C 25.99 0.3 2 - 1338 125 LEU CG C 29.38 0.3 1 - 1339 125 LEU N N 118.83 0.3 1 - 1340 126 ARG H H 8.96 0.02 1 - 1341 126 ARG HA H 4.02 0.02 1 - 1342 126 ARG HB2 H 1.98 0.02 2 - 1343 126 ARG HB3 H 2.06 0.02 2 - 1344 126 ARG HD2 H 3.19 0.02 1 - 1345 126 ARG HD3 H 3.19 0.02 1 - 1346 126 ARG HG2 H 1.81 0.02 1 - 1347 126 ARG HG3 H 1.81 0.02 1 - 1348 126 ARG C C 179.74 0.3 1 - 1349 126 ARG CA C 60.56 0.3 1 - 1350 126 ARG CB C 29.20 0.3 1 - 1351 126 ARG CD C 43.19 0.3 1 - 1352 126 ARG CG C 24.98 0.3 1 - 1353 126 ARG N N 118.68 0.3 1 - 1354 127 LYS H H 8.17 0.02 1 - 1355 127 LYS HA H 4.16 0.02 1 - 1356 127 LYS HB2 H 2.03 0.02 1 - 1357 127 LYS HB3 H 2.03 0.02 1 - 1358 127 LYS HD2 H 1.83 0.02 2 - 1359 127 LYS HD3 H 1.85 0.02 2 - 1360 127 LYS HG2 H 1.42 0.02 2 - 1361 127 LYS HG3 H 1.63 0.02 2 - 1362 127 LYS C C 179.88 0.3 1 - 1363 127 LYS CA C 59.94 0.3 1 - 1364 127 LYS CB C 31.92 0.3 1 - 1365 127 LYS CD C 29.52 0.3 1 - 1366 127 LYS CE C 42.17 0.3 1 - 1367 127 LYS CG C 25.34 0.3 1 - 1368 127 LYS N N 122.36 0.3 1 - 1369 128 SER H H 7.80 0.02 1 - 1370 128 SER HA H 4.31 0.02 1 - 1371 128 SER HB2 H 3.62 0.02 2 - 1372 128 SER HB3 H 4.10 0.02 2 - 1373 128 SER C C 175.61 0.3 1 - 1374 128 SER CA C 62.42 0.3 1 - 1375 128 SER CB C 63.55 0.3 1 - 1376 128 SER N N 117.88 0.3 1 - 1377 129 GLU H H 8.54 0.02 1 - 1378 129 GLU HA H 3.86 0.02 1 - 1379 129 GLU HB2 H 2.20 0.02 1 - 1380 129 GLU HB3 H 2.20 0.02 1 - 1381 129 GLU C C 177.43 0.3 1 - 1382 129 GLU CA C 59.34 0.3 1 - 1383 129 GLU CB C 30.97 0.3 1 - 1384 129 GLU CG C 37.97 0.3 1 - 1385 129 GLU N N 124.71 0.3 1 - 1386 130 ALA H H 7.96 0.02 1 - 1387 130 ALA HA H 3.86 0.02 1 - 1388 130 ALA HB H 1.50 0.02 1 - 1389 130 ALA C C 181.05 0.3 1 - 1390 130 ALA CA C 54.98 0.3 1 - 1391 130 ALA CB C 17.65 0.3 1 - 1392 130 ALA N N 119.29 0.3 1 - 1393 131 GLN H H 7.51 0.02 1 - 1394 131 GLN HA H 4.00 0.02 1 - 1395 131 GLN HB2 H 1.95 0.02 2 - 1396 131 GLN HB3 H 2.19 0.02 2 - 1397 131 GLN HG2 H 2.39 0.02 1 - 1398 131 GLN HG3 H 2.39 0.02 1 - 1399 131 GLN C C 177.33 0.3 1 - 1400 131 GLN CA C 58.56 0.3 1 - 1401 131 GLN CB C 28.14 0.3 1 - 1402 131 GLN CG C 33.74 0.3 1 - 1403 131 GLN N N 118.26 0.3 1 - 1404 132 ALA H H 7.94 0.02 1 - 1405 132 ALA HA H 3.94 0.02 1 - 1406 132 ALA HB H 1.73 0.02 1 - 1407 132 ALA C C 179.57 0.3 1 - 1408 132 ALA CA C 55.66 0.3 1 - 1409 132 ALA CB C 18.50 0.3 1 - 1410 132 ALA N N 122.82 0.3 1 - 1411 133 LYS H H 8.14 0.02 1 - 1412 133 LYS HA H 3.49 0.02 1 - 1413 133 LYS HB2 H 1.27 0.02 2 - 1414 133 LYS HB3 H 0.77 0.02 2 - 1415 133 LYS HD2 H 1.01 0.02 2 - 1416 133 LYS HD3 H 0.80 0.02 2 - 1417 133 LYS HE2 H 2.19 0.02 2 - 1418 133 LYS HE3 H 1.97 0.02 2 - 1419 133 LYS HG2 H 0.45 0.02 2 - 1420 133 LYS HG3 H 0.58 0.02 2 - 1421 133 LYS C C 180.95 0.3 1 - 1422 133 LYS CA C 59.49 0.3 1 - 1423 133 LYS CB C 32.39 0.3 1 - 1424 133 LYS CD C 29.14 0.3 1 - 1425 133 LYS CE C 41.14 0.3 1 - 1426 133 LYS CG C 24.17 0.3 1 - 1427 133 LYS N N 117.03 0.3 1 - 1428 134 LYS H H 7.81 0.02 1 - 1429 134 LYS HA H 3.97 0.02 1 - 1430 134 LYS HB2 H 1.94 0.02 2 - 1431 134 LYS HB3 H 1.97 0.02 2 - 1432 134 LYS HD2 H 1.69 0.02 2 - 1433 134 LYS HD3 H 1.70 0.02 2 - 1434 134 LYS HE2 H 3.04 0.02 1 - 1435 134 LYS HE3 H 3.04 0.02 1 - 1436 134 LYS HG2 H 1.50 0.02 1 - 1437 134 LYS HG3 H 1.50 0.02 1 - 1438 134 LYS C C 178.71 0.3 1 - 1439 134 LYS CA C 59.23 0.3 1 - 1440 134 LYS CB C 32.26 0.3 1 - 1441 134 LYS CD C 29.11 0.3 1 - 1442 134 LYS CE C 41.89 0.3 1 - 1443 134 LYS CG C 24.49 0.3 1 - 1444 134 LYS N N 122.09 0.3 1 - 1445 135 GLU H H 7.65 0.02 1 - 1446 135 GLU HA H 4.05 0.02 1 - 1447 135 GLU HB2 H 2.15 0.02 2 - 1448 135 GLU HB3 H 2.07 0.02 2 - 1449 135 GLU HG2 H 2.21 0.02 2 - 1450 135 GLU HG3 H 2.52 0.02 2 - 1451 135 GLU C C 174.75 0.3 1 - 1452 135 GLU CA C 56.44 0.3 1 - 1453 135 GLU CB C 30.13 0.3 1 - 1454 135 GLU CG C 36.89 0.3 1 - 1455 135 GLU N N 116.38 0.3 1 - 1456 136 LYS H H 7.89 0.02 1 - 1457 136 LYS HA H 3.67 0.02 1 - 1458 136 LYS HB2 H 1.98 0.02 1 - 1459 136 LYS HB3 H 1.98 0.02 1 - 1460 136 LYS HD2 H 1.74 0.02 1 - 1461 136 LYS HD3 H 1.74 0.02 1 - 1462 136 LYS HE2 H 2.84 0.02 1 - 1463 136 LYS HE3 H 2.84 0.02 1 - 1464 136 LYS HG2 H 1.41 0.02 2 - 1465 136 LYS HG3 H 1.42 0.02 2 - 1466 136 LYS C C 175.64 0.3 1 - 1467 136 LYS CA C 57.10 0.3 1 - 1468 136 LYS CB C 28.94 0.3 1 - 1469 136 LYS CD C 29.38 0.3 1 - 1470 136 LYS CE C 42.35 0.3 1 - 1471 136 LYS CG C 25.02 0.3 1 - 1472 136 LYS N N 117.43 0.3 1 - 1473 137 LEU H H 7.84 0.02 1 - 1474 137 LEU HA H 4.20 0.02 1 - 1475 137 LEU HB2 H 1.46 0.02 2 - 1476 137 LEU HB3 H 1.55 0.02 2 - 1477 137 LEU HD1 H 0.97 0.02 2 - 1478 137 LEU HD2 H 0.81 0.02 2 - 1479 137 LEU HG H 1.70 0.02 1 - 1480 137 LEU C C 176.95 0.3 1 - 1481 137 LEU CA C 55.24 0.3 1 - 1482 137 LEU CB C 43.41 0.3 1 - 1483 137 LEU CD1 C 23.44 0.3 2 - 1484 137 LEU CD2 C 24.78 0.3 2 - 1485 137 LEU CG C 26.96 0.3 1 - 1486 137 LEU N N 118.17 0.3 1 - 1487 138 ASN H H 8.64 0.02 1 - 1488 138 ASN HA H 3.87 0.02 1 - 1489 138 ASN HB2 H 2.84 0.02 1 - 1490 138 ASN HB3 H 2.84 0.02 1 - 1491 138 ASN HD21 H 7.13 0.02 2 - 1492 138 ASN HD22 H 8.09 0.02 2 - 1493 138 ASN CA C 53.12 0.3 1 - 1494 138 ASN CB C 38.77 0.3 1 - 1495 138 ASN N N 117.33 0.3 1 - 1496 138 ASN ND2 N 115.74 0.3 1 - 1497 139 ILE H H 7.76 0.02 1 - 1498 139 ILE HA H 3.44 0.02 1 - 1499 139 ILE HB H 1.34 0.02 1 - 1500 139 ILE HD1 H -0.34 0.02 1 - 1501 139 ILE HG12 H 0.47 0.02 1 - 1502 139 ILE HG13 H 0.47 0.02 1 - 1503 139 ILE HG2 H 0.00 0.02 1 - 1504 139 ILE C C 175.55 0.3 1 - 1505 139 ILE CA C 64.24 0.3 1 - 1506 139 ILE CB C 36.96 0.3 1 - 1507 139 ILE CD1 C 12.85 0.3 1 - 1508 139 ILE CG1 C 25.79 0.3 1 - 1509 139 ILE CG2 C 17.05 0.3 1 - 1510 139 ILE N N 118.62 0.3 1 - 1511 140 TRP H H 7.55 0.02 1 - 1512 140 TRP HA H 4.65 0.02 1 - 1513 140 TRP HB2 H 2.84 0.02 2 - 1514 140 TRP HB3 H 3.53 0.02 2 - 1515 140 TRP HD1 H 7.03 0.02 1 - 1516 140 TRP HE1 H 10.12 0.02 1 - 1517 140 TRP HE3 H 7.71 0.02 1 - 1518 140 TRP HH2 H 7.17 0.02 1 - 1519 140 TRP HZ2 H 7.51 0.02 1 - 1520 140 TRP HZ3 H 7.09 0.02 1 - 1521 140 TRP C C 179.39 0.3 1 - 1522 140 TRP CA C 56.57 0.3 1 - 1523 140 TRP CB C 31.17 0.3 1 - 1524 140 TRP N N 127.71 0.3 1 - 1525 140 TRP NE1 N 128.74 0.3 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr16593.str.corr b/train_model/shifts/bmr16593.str.corr deleted file mode 100644 index 086440b..0000000 --- a/train_model/shifts/bmr16593.str.corr +++ /dev/null @@ -1,1298 +0,0 @@ -data_16593 - -#Corrected using PDB structure: 1RCF_ -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 6 L HA 5.93 5.20 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.01 N/A N/A N/A -0.30 -0.01 -# -#bmr16593.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr16593.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A -0.30 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 N/A N/A N/A +/-0.34 +/-0.06 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.938 N/A N/A N/A 0.925 0.711 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.135 N/A N/A N/A 1.413 0.285 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -1H, 15N and 13C chemical shifts for the apo form of F98N-flavodoxin from Anabaena PCC7119 -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Ayuso-Tejedor Sara . . - 2 Sancho Javier . . - 3 Jimenez 'M. Angeles' . . - - stop_ - - _BMRB_accession_number 16593 - _BMRB_flat_file_name bmr16593.str - _Entry_type new - _Submission_date 2009-11-02 - _Accession_date 2009-11-02 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details . - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 601 - '15N chemical shifts' 79 - '13C chemical shifts' 33 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2010-06-28 original author . - - stop_ - - loop_ - _Related_BMRB_accession_number - _Relationship - - 5011 'Wild type apoflavodoxin from Anabaena PCC 7119' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title 'Design and structure of an equilibrium protein folding intermediate. A hint into dynamical regions of proteins.' - _Citation_status published - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID 20553732 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Ayuso-Tejedor Sara . . - 2 Angarica 'Vladimir Espinosa' . . - 3 Bueno Marta . . - 4 Campos Luis A. . - 5 Abian Olga . . - 6 Bernado Pau . . - 7 Sancho Javier . . - 8 Jimenez 'M. Angeles' . . - - stop_ - - _Journal_abbreviation 'J. Mol. Biol.' - _Journal_name_full 'Journal of molecular biology' - _Journal_volume . - _Journal_issue . - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first . - _Page_last . - _Year 2010 - _Details . - - loop_ - _Keyword - - flavodoxin - 'folding intermediate' - 'unfolded state' - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name F98N-fdx - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - F98N-fdx $F98N-fdx - - stop_ - - _System_molecular_weight . - _System_physical_state native - _System_oligomer_state ? - _System_paramagnetic no - _System_thiol_state . - _Database_query_date . - _Details . - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_F98N-fdx - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common F98N-fdx - _Molecular_mass . - _Mol_thiol_state 'not present' - _Details . - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 169 - _Mol_residue_sequence -; -AKKIGLFYGTQTGKTESVAE -IIRDEFGNDVVTLHDVSQAE -VTDLNDYQYLIIGCPTWNIG -ELQSDWEGLYSELDDVDFNG -KLVAYFGTGDQIGYADNFQD -AIGILEEKISQRGGKTVGYW -STDGYDFNDSKALRNGKFVG -LALDEDNQSDLTDDRIKSWV -AQLKSEFGL -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 ALA 2 LYS 3 LYS 4 ILE 5 GLY - 6 LEU 7 PHE 8 TYR 9 GLY 10 THR - 11 GLN 12 THR 13 GLY 14 LYS 15 THR - 16 GLU 17 SER 18 VAL 19 ALA 20 GLU - 21 ILE 22 ILE 23 ARG 24 ASP 25 GLU - 26 PHE 27 GLY 28 ASN 29 ASP 30 VAL - 31 VAL 32 THR 33 LEU 34 HIS 35 ASP - 36 VAL 37 SER 38 GLN 39 ALA 40 GLU - 41 VAL 42 THR 43 ASP 44 LEU 45 ASN - 46 ASP 47 TYR 48 GLN 49 TYR 50 LEU - 51 ILE 52 ILE 53 GLY 54 CYS 55 PRO - 56 THR 57 TRP 58 ASN 59 ILE 60 GLY - 61 GLU 62 LEU 63 GLN 64 SER 65 ASP - 66 TRP 67 GLU 68 GLY 69 LEU 70 TYR - 71 SER 72 GLU 73 LEU 74 ASP 75 ASP - 76 VAL 77 ASP 78 PHE 79 ASN 80 GLY - 81 LYS 82 LEU 83 VAL 84 ALA 85 TYR - 86 PHE 87 GLY 88 THR 89 GLY 90 ASP - 91 GLN 92 ILE 93 GLY 94 TYR 95 ALA - 96 ASP 97 ASN 98 PHE 99 GLN 100 ASP - 101 ALA 102 ILE 103 GLY 104 ILE 105 LEU - 106 GLU 107 GLU 108 LYS 109 ILE 110 SER - 111 GLN 112 ARG 113 GLY 114 GLY 115 LYS - 116 THR 117 VAL 118 GLY 119 TYR 120 TRP - 121 SER 122 THR 123 ASP 124 GLY 125 TYR - 126 ASP 127 PHE 128 ASN 129 ASP 130 SER - 131 LYS 132 ALA 133 LEU 134 ARG 135 ASN - 136 GLY 137 LYS 138 PHE 139 VAL 140 GLY - 141 LEU 142 ALA 143 LEU 144 ASP 145 GLU - 146 ASP 147 ASN 148 GLN 149 SER 150 ASP - 151 LEU 152 THR 153 ASP 154 ASP 155 ARG - 156 ILE 157 LYS 158 SER 159 TRP 160 VAL - 161 ALA 162 GLN 163 LEU 164 LYS 165 SER - 166 GLU 167 PHE 168 GLY 169 LEU - - stop_ - - _Sequence_homology_query_date 2010-07-03 - _Sequence_homology_query_revised_last_date 2010-07-03 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - BMRB 1580 flavodoxin 100.00 169 99.41 100.00 3.02e-91 - BMRB 5011 "Anabaena apoflavodoxin" 100.00 169 100.00 100.00 1.22e-91 - PDB 1DX9 "W57a Apoflavodoxin From Anabaena" 100.00 169 98.82 99.41 2.62e-90 - PDB 1FLV "Structure Of The Oxidized Long Chain Flavodoxin From Anabaena 7120 At 2 Angstroms Resolution" 100.00 169 99.41 100.00 3.02e-91 - PDB 1FTG "Structure Of Apoflavodoxin: Closure Of A TyrosineTRYPTOPHAN AROMATIC GATE LEADS TO A COMPACT FOLD" 99.41 168 100.00 100.00 4.40e-91 - PDB 1OBO "W57l Flavodoxin From Anabaena" 100.00 169 99.41 99.41 9.72e-91 - PDB 1OBV "Y94f Flavodoxin From Anabaena" 100.00 169 99.41 100.00 2.60e-91 - PDB 1QHE "Energetics Of A Hydrogen Bond (Charged And Neutral) And Of A Cation-Pi Interaction In Apoflavodoxin" 99.41 168 100.00 100.00 4.40e-91 - PDB 1RCF "Structure Of The Trigonal Form Of Recombinant Oxidized Flavodoxin From Anabaena 7120 At 1.40 Angstroms Resolution" 100.00 169 99.41 100.00 3.02e-91 - PDB 2KQU "F98n Apoflavodoxin From Anabaena Pcc 7119" 100.00 169 99.41 99.41 1.10e-90 - PDB 2V5U "I92a Flavodoxin From Anabaena" 100.00 169 99.41 99.41 4.40e-91 - PDB 2V5V "W57e Flavodoxin From Anabaena" 100.00 169 99.41 99.41 1.63e-90 - PDB 3ESY "E16ke61k Flavodoxin From Anabaena" 100.00 169 98.22 100.00 1.98e-90 - PDB 3ESZ "K2ak3a Flavodoxin From Anabaena" 100.00 169 98.22 98.82 4.55e-90 - DBJ BAB74104 "flavodoxin [Nostoc sp. PCC 7120]" 100.00 170 99.41 100.00 1.54e-91 - EMBL CAA32720 "flavodoxin ORF [Anabaena sp.]" 100.00 170 99.41 100.00 1.54e-91 - GB AAB20462 "flavodoxin [Anabaena]" 100.00 170 99.41 100.00 1.54e-91 - PIR S04600 "flavodoxin - Anabaena variabilis" 100.00 170 99.41 100.00 1.54e-91 - PIR S18374 "flavodoxin - Anabaena sp. (PCC 7119) (fragment)" 99.41 168 100.00 100.00 4.40e-91 - REF NP_486445 "flavodoxin FldA [Nostoc sp. PCC 7120]" 100.00 170 99.41 100.00 1.54e-91 - SP P0A3D9 "RecName: Full=Flavodoxin" 100.00 170 99.41 100.00 1.54e-91 - SP P0A3E0 "RecName: Full=Flavodoxin" 100.00 170 99.41 100.00 1.54e-91 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $F98N-fdx 'Anabaena PCC 7119' 1168 Bacteria . Anabaena . - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $F98N-fdx 'recombinant technology' . Escherichia coli . pTrc99A - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $F98N-fdx 1 mM 'natural abundance' - 'sodium phosphate' 5 mM 'natural abundance' - H2O 90 % 'natural abundance' - D2O 10 % 'natural abundance' - DSS 0.1 mM 'natural abundance' - - stop_ - -save_ - - -save_sample_2 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $F98N-fdx 1 mM 'natural abundance' - 'sodium phosphate' 5 mM 'natural abundance' - D2O 100 % 'natural abundance' - DSS 0.1 mM 'natural abundance' - - stop_ - -save_ - - -save_sample_3 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $F98N-fdx 1 mM [U-15N] - 'sodium phosphate' 5 mM 'natural abundance' - H2O 90 % 'natural abundance' - D2O 10 % 'natural abundance' - DSS 0.1 mM 'natural abundance' - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_SPARKY - _Saveframe_category software - - _Name SPARKY - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - Goddard . . - - stop_ - - loop_ - _Task - - 'data analysis' - - stop_ - - _Details . - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 600 - _Details . - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_2D_1H-15N_HSQC_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $sample_3 - -save_ - - -save_3D_1H-15N_NOESY_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 1H-15N NOESY' - _Sample_label $sample_3 - -save_ - - -save_3D_HNHA_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNHA' - _Sample_label $sample_3 - -save_ - - -save_2D_1H-1H_COSY_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-1H COSY' - _Sample_label $sample_1 - -save_ - - -save_2D_1H-1H_TOCSY_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-1H TOCSY' - _Sample_label $sample_1 - -save_ - - -save_2D_1H-1H_NOESY_6 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-1H NOESY' - _Sample_label $sample_1 - -save_ - - -save_2D_1H-1H_COSY_7 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-1H COSY' - _Sample_label $sample_2 - -save_ - - -save_2D_1H-1H_TOCSY_8 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-1H TOCSY' - _Sample_label $sample_2 - -save_ - - -save_2D_1H-1H_NOESY_9 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-1H NOESY' - _Sample_label $sample_2 - -save_ - - -save_2D_1H-13C_HSQC_10 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-13C HSQC' - _Sample_label $sample_2 - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 298 . K - pH 7.0 . pH - pressure 1 . atm - 'ionic strength' 5 . mM - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 - DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 - DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# The values other than 1 are used for those atoms with different # -# chemical shifts that cannot be assigned to stereospecific atoms # -# or to specific residues or chains. # -# # -# Index Value Definition # -# # -# 1 Unique (including isolated methyl protons, # -# geminal atoms, and geminal methyl # -# groups with identical chemical shifts) # -# (e.g. ILE HD11, HD12, HD13 protons) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups (e.g. ASP HB2 and HB3 # -# protons, LEU CD1 and CD2 carbons, or # -# LEU HD11, HD12, HD13 and HD21, HD22, # -# HD23 methyl protons) # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. TYR HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. LYS HG and # -# HD protons or TRP HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # -# 6 Intermolecular ambiguities (e.g. ASP 31 CA # -# in monomer 1 and ASP 31 CA in monomer 2 # -# of an asymmetrical homodimer, duplex # -# DNA assignments, or other assignments # -# that may apply to atoms in one or more # -# molecule in the molecular assembly) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Software_label - - $SPARKY - - stop_ - - loop_ - _Experiment_label - - '2D 1H-15N HSQC' - '3D 1H-15N NOESY' - '2D 1H-1H NOESY' - '2D 1H-13C HSQC' - - stop_ - - loop_ - _Sample_label - - $sample_3 - $sample_1 - $sample_2 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name F98N-fdx - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 3 LYS H H 8.05 0.01 1 - 2 3 LYS HA H 4.73 0.01 1 - 3 3 LYS HB2 H 1.99 0.01 2 - 4 3 LYS HB3 H 1.99 0.01 2 - 5 3 LYS HG2 H 1.62 0.01 2 - 6 3 LYS HG3 H 1.54 0.01 2 - 7 3 LYS N N 119.50 0.1 1 - 8 4 ILE H H 8.48 0.01 1 - 9 4 ILE HA H 4.70 0.01 1 - 10 4 ILE HB H 1.28 0.01 1 - 11 4 ILE HD1 H -0.12 0.01 1 - 12 4 ILE HG12 H 1.11 0.01 2 - 13 4 ILE HG13 H 0.55 0.01 2 - 14 4 ILE HG2 H 0.35 0.01 1 - 15 4 ILE CD1 C 14.50 0.1 1 - 16 4 ILE CG2 C 16.70 0.1 1 - 17 4 ILE N N 119.30 0.1 1 - 18 5 GLY H H 8.06 0.01 1 - 19 5 GLY HA2 H 1.98 0.01 2 - 20 5 GLY HA3 H 4.07 0.01 2 - 21 5 GLY N N 116.90 0.1 1 - 22 6 LEU H H 8.70 0.01 1 - 23 6 LEU HA H 5.94 0.01 1 - 24 6 LEU HB2 H 1.90 0.01 2 - 25 6 LEU HB3 H 1.90 0.01 2 - 26 6 LEU HD1 H 1.02 0.01 2 - 27 6 LEU HD2 H 1.11 0.01 2 - 29 7 PHE H H 9.41 0.01 1 - 30 7 PHE HA H 5.53 0.01 1 - 31 7 PHE HB2 H 3.07 0.01 2 - 32 7 PHE HB3 H 2.68 0.01 2 - 33 7 PHE HD1 H 6.91 0.01 3 - 34 7 PHE HD2 H 6.91 0.01 3 - 35 7 PHE HE1 H 6.68 0.01 3 - 36 7 PHE HE2 H 6.68 0.01 3 - 37 7 PHE HZ H 6.50 0.01 1 - 39 7 PHE CE1 C 130.60 0.1 1 - 41 8 TYR H H 8.53 0.01 1 - 42 8 TYR HA H 6.48 0.01 1 - 43 8 TYR HD1 H 6.85 0.01 3 - 44 8 TYR HD2 H 6.85 0.01 3 - 45 8 TYR HE1 H 6.53 0.01 3 - 46 8 TYR HE2 H 6.53 0.01 3 - 47 8 TYR CE1 C 117.20 0.1 1 - 48 18 VAL H H 7.58 0.01 1 - 49 18 VAL HA H 3.50 0.01 1 - 50 18 VAL HB H 2.10 0.01 1 - 51 18 VAL HG1 H 0.94 0.01 2 - 52 18 VAL HG2 H 0.55 0.01 2 - 54 19 ALA HA H 3.83 0.01 1 - 55 20 GLU H H 7.88 0.01 1 - 56 20 GLU HA H 3.66 0.01 1 - 57 20 GLU HB2 H 2.13 0.01 2 - 58 20 GLU HB3 H 1.99 0.01 2 - 59 20 GLU HG2 H 2.47 0.01 2 - 60 20 GLU HG3 H 2.47 0.01 2 - 61 20 GLU N N 116.20 0.1 1 - 62 21 ILE H H 7.43 0.01 1 - 63 21 ILE HA H 3.85 0.01 1 - 64 21 ILE HB H 1.94 0.01 1 - 65 21 ILE HD1 H 0.82 0.01 1 - 67 22 ILE H H 8.19 0.01 1 - 68 22 ILE HA H 3.30 0.01 1 - 69 22 ILE HB H 1.82 0.01 1 - 70 22 ILE HD1 H 0.28 0.01 1 - 71 22 ILE HG13 H 0.58 0.01 2 - 72 22 ILE HG2 H 0.93 0.01 1 - 74 22 ILE CD1 C 14.80 0.1 1 - 75 22 ILE N N 119.90 0.1 1 - 76 23 ARG H H 8.41 0.01 1 - 77 23 ARG HA H 3.74 0.01 1 - 78 23 ARG HB2 H 2.37 0.01 2 - 79 24 ASP H H 7.97 0.01 1 - 80 24 ASP HA H 4.45 0.01 1 - 81 24 ASP HB2 H 2.86 0.01 2 - 82 24 ASP HB3 H 2.86 0.01 2 - 83 24 ASP N N 119.70 0.1 1 - 84 25 GLU H H 8.45 0.01 1 - 85 25 GLU HA H 4.07 0.01 1 - 86 25 GLU HB2 H 2.03 0.01 2 - 87 25 GLU HB3 H 1.88 0.01 2 - 88 25 GLU HG2 H 2.26 0.01 2 - 89 25 GLU HG3 H 2.26 0.01 2 - 90 25 GLU N N 120.40 0.1 1 - 91 26 PHE H H 8.02 0.01 1 - 92 26 PHE HA H 4.05 0.01 1 - 93 26 PHE HB2 H 2.99 0.01 2 - 94 26 PHE HB3 H 2.99 0.01 2 - 95 26 PHE HD1 H 7.28 0.01 3 - 96 26 PHE HD2 H 7.28 0.01 3 - 97 26 PHE HE1 H 6.85 0.01 3 - 98 26 PHE HE2 H 6.85 0.01 3 - 100 27 GLY H H 8.00 0.01 1 - 101 27 GLY HA2 H 3.84 0.01 2 - 102 27 GLY HA3 H 4.44 0.01 2 - 104 28 ASN H H 8.93 0.01 1 - 105 28 ASN HA H 4.37 0.01 1 - 106 28 ASN HB2 H 2.86 0.01 2 - 107 28 ASN HB3 H 2.86 0.01 2 - 108 28 ASN HD21 H 7.68 0.01 2 - 109 28 ASN HD22 H 6.98 0.01 2 - 110 28 ASN ND2 N 113.50 0.1 1 - 111 29 ASP H H 8.90 0.01 1 - 112 29 ASP HA H 4.53 0.01 1 - 113 29 ASP HB2 H 2.77 0.01 2 - 114 29 ASP HB3 H 2.71 0.01 2 - 115 30 VAL H H 7.70 0.01 1 - 116 30 VAL HA H 4.08 0.01 1 - 117 30 VAL HB H 2.06 0.01 1 - 118 30 VAL HG1 H 1.02 0.01 2 - 119 30 VAL HG2 H 0.87 0.01 2 - 120 30 VAL N N 118.00 0.1 1 - 121 31 VAL H H 7.82 0.01 1 - 122 31 VAL HA H 4.80 0.01 1 - 123 31 VAL HB H 1.79 0.01 1 - 124 31 VAL HG1 H 0.59 0.01 2 - 125 31 VAL HG2 H 0.62 0.01 2 - 126 32 THR H H 8.54 0.01 1 - 127 32 THR HA H 4.37 0.01 1 - 128 32 THR HB H 4.11 0.01 1 - 129 32 THR HG2 H 0.89 0.01 1 - 130 32 THR N N 123.50 0.1 1 - 131 33 LEU H H 8.58 0.01 1 - 132 33 LEU HA H 4.72 0.01 1 - 133 33 LEU HB2 H 1.80 0.01 2 - 134 33 LEU HB3 H 1.64 0.01 2 - 135 33 LEU HD1 H 0.89 0.01 2 - 136 33 LEU HD2 H 0.77 0.01 2 - 137 33 LEU HG H 1.53 0.01 1 - 138 33 LEU N N 127.10 0.1 1 - 139 34 HIS H H 9.18 0.01 1 - 140 34 HIS HA H 4.33 0.01 1 - 141 34 HIS HD2 H 5.83 0.01 1 - 142 34 HIS HE1 H 7.84 0.01 1 - 143 34 HIS CE1 C 136.70 0.1 1 - 144 34 HIS N N 121.20 0.1 1 - 145 35 ASP H H 8.18 0.01 1 - 146 35 ASP HA H 3.72 0.01 1 - 147 35 ASP HB2 H 2.63 0.01 2 - 148 35 ASP HB3 H 2.38 0.01 2 - 149 35 ASP N N 124.90 0.1 1 - 150 36 VAL H H 8.25 0.01 1 - 151 36 VAL HA H 4.18 0.01 1 - 152 36 VAL HB H 2.15 0.01 1 - 153 36 VAL HG1 H 0.93 0.01 2 - 154 36 VAL HG2 H 0.93 0.01 2 - 155 36 VAL N N 121.70 0.1 1 - 156 37 SER H H 8.71 0.01 1 - 157 37 SER HA H 4.27 0.01 1 - 158 37 SER HB2 H 3.93 0.01 2 - 159 37 SER HB3 H 3.93 0.01 2 - 160 37 SER N N 116.50 0.1 1 - 161 38 GLN H H 7.68 0.01 1 - 162 38 GLN HA H 4.56 0.01 1 - 163 38 GLN HB2 H 1.86 0.01 2 - 164 38 GLN HB3 H 1.86 0.01 2 - 165 38 GLN HE21 H 7.49 0.01 2 - 166 38 GLN HE22 H 6.82 0.01 2 - 167 38 GLN HG2 H 2.31 0.01 2 - 168 38 GLN HG3 H 2.31 0.01 2 - 170 38 GLN NE2 N 112.60 0.1 1 - 171 39 ALA H H 7.36 0.01 1 - 172 39 ALA HA H 4.58 0.01 1 - 173 39 ALA HB H 1.43 0.01 1 - 175 39 ALA N N 122.30 0.1 1 - 176 40 GLU H H 8.56 0.01 1 - 177 40 GLU HA H 4.64 0.01 1 - 178 40 GLU HB2 H 2.14 0.01 2 - 179 40 GLU HB3 H 1.79 0.01 2 - 180 40 GLU HG2 H 2.34 0.01 2 - 181 40 GLU HG3 H 2.28 0.01 2 - 182 41 VAL H H 9.15 0.01 1 - 183 41 VAL HA H 3.63 0.01 1 - 184 41 VAL HB H 2.08 0.01 1 - 185 41 VAL HG1 H 0.93 0.01 2 - 186 41 VAL HG2 H 0.93 0.01 2 - 188 41 VAL N N 122.30 0.1 1 - 189 42 THR H H 7.29 0.01 1 - 190 42 THR HA H 3.87 0.01 1 - 191 42 THR HG2 H 1.21 0.01 1 - 193 43 ASP H H 8.12 0.01 1 - 194 43 ASP HA H 4.44 0.01 1 - 195 43 ASP HB2 H 2.96 0.01 2 - 196 43 ASP HB3 H 2.59 0.01 2 - 197 43 ASP N N 122.70 0.1 1 - 198 44 LEU H H 7.35 0.01 1 - 199 44 LEU HA H 3.84 0.01 1 - 200 44 LEU HB2 H 1.65 0.01 2 - 201 44 LEU HD1 H 0.66 0.01 2 - 202 44 LEU HD2 H 0.07 0.01 2 - 203 44 LEU HG H 1.13 0.01 1 - 204 44 LEU CD2 C 23.20 0.1 1 - 205 45 ASN H H 7.43 0.01 1 - 206 45 ASN HA H 4.16 0.01 1 - 207 45 ASN HB2 H 2.77 0.01 2 - 208 45 ASN HB3 H 1.22 0.01 2 - 209 45 ASN HD21 H 7.64 0.01 2 - 210 45 ASN HD22 H 7.07 0.01 2 - 211 45 ASN N N 112.30 0.1 1 - 212 45 ASN ND2 N 113.20 0.1 1 - 213 46 ASP H H 7.37 0.01 1 - 214 46 ASP HA H 4.30 0.01 1 - 215 46 ASP HB2 H 2.31 0.01 2 - 216 46 ASP HB3 H 2.14 0.01 2 - 217 46 ASP N N 116.60 0.1 1 - 218 47 TYR H H 6.77 0.01 1 - 219 47 TYR HA H 4.67 0.01 1 - 220 47 TYR HB2 H 3.31 0.01 2 - 221 47 TYR HB3 H 2.54 0.01 2 - 222 47 TYR HD1 H 7.05 0.01 3 - 223 47 TYR HD2 H 7.05 0.01 3 - 224 47 TYR HE1 H 6.80 0.01 3 - 225 47 TYR HE2 H 6.80 0.01 3 - 226 47 TYR CE1 C 119.60 0.1 1 - 227 47 TYR N N 115.10 0.1 1 - 228 48 GLN H H 9.42 0.01 1 - 229 48 GLN HA H 4.14 0.01 1 - 230 48 GLN HB2 H 1.53 0.01 2 - 231 48 GLN HB3 H 1.53 0.01 2 - 232 48 GLN HE21 H 7.19 0.01 2 - 233 48 GLN HE22 H 6.81 0.01 2 - 234 48 GLN HG2 H 2.14 0.01 2 - 235 48 GLN HG3 H 2.14 0.01 2 - 236 48 GLN N N 121.00 0.1 1 - 237 48 GLN NE2 N 111.10 0.1 1 - 238 49 TYR H H 6.86 0.01 1 - 239 49 TYR HA H 5.21 0.01 1 - 240 49 TYR HB2 H 2.44 0.01 2 - 241 49 TYR HB3 H 2.44 0.01 2 - 242 49 TYR HD1 H 6.81 0.01 3 - 243 49 TYR HD2 H 6.81 0.01 3 - 245 49 TYR N N 116.40 0.1 1 - 246 50 LEU H H 8.97 0.01 1 - 247 50 LEU HA H 5.55 0.01 1 - 248 50 LEU HB2 H 1.89 0.01 2 - 249 50 LEU HB3 H 1.32 0.01 2 - 250 50 LEU HD1 H 1.06 0.01 2 - 251 50 LEU HD2 H 0.91 0.01 2 - 252 50 LEU HG H 1.58 0.01 1 - 254 50 LEU N N 123.00 0.1 1 - 255 51 ILE H H 8.98 0.01 1 - 256 51 ILE HA H 5.13 0.01 1 - 257 51 ILE HB H 1.58 0.01 1 - 258 51 ILE HD1 H 0.48 0.01 1 - 259 51 ILE HG12 H 1.44 0.01 2 - 260 51 ILE HG13 H 1.06 0.01 2 - 261 51 ILE HG2 H 0.76 0.01 1 - 262 51 ILE CG2 C 16.20 0.1 1 - 263 51 ILE N N 119.40 0.1 1 - 264 52 ILE H H 9.44 0.01 1 - 265 52 ILE HA H 5.14 0.01 1 - 266 52 ILE HB H 1.75 0.01 1 - 267 52 ILE HD1 H 0.67 0.01 1 - 268 52 ILE HG12 H 1.25 0.01 2 - 269 52 ILE HG13 H 1.04 0.01 2 - 270 52 ILE HG2 H 0.84 0.01 1 - 272 53 GLY H H 9.24 0.01 1 - 274 70 TYR HB2 H 3.12 0.01 2 - 275 71 SER H H 8.06 0.01 1 - 276 71 SER HA H 4.31 0.01 1 - 277 71 SER HB2 H 4.08 0.01 2 - 278 71 SER HB3 H 4.08 0.01 2 - 280 72 GLU H H 7.81 0.01 1 - 281 72 GLU HA H 4.52 0.01 1 - 282 72 GLU HB2 H 2.30 0.01 2 - 283 72 GLU HB3 H 1.98 0.01 2 - 284 72 GLU HG2 H 2.41 0.01 2 - 285 72 GLU HG3 H 2.41 0.01 2 - 286 73 LEU H H 7.51 0.01 1 - 287 73 LEU HA H 4.03 0.01 1 - 288 73 LEU HB2 H 1.78 0.01 2 - 289 73 LEU HB3 H 1.44 0.01 2 - 290 73 LEU HD1 H 0.81 0.01 2 - 291 73 LEU HD2 H 0.81 0.01 2 - 292 74 ASP H H 7.88 0.01 1 - 293 74 ASP HA H 4.38 0.01 1 - 294 74 ASP HB2 H 2.60 0.01 2 - 295 74 ASP HB3 H 2.71 0.01 2 - 296 75 ASP H H 7.83 0.01 1 - 297 75 ASP HA H 4.76 0.01 1 - 298 75 ASP HB2 H 2.82 0.01 2 - 299 75 ASP HB3 H 2.62 0.01 2 - 301 76 VAL H H 7.58 0.01 1 - 302 76 VAL HA H 3.97 0.01 1 - 303 76 VAL HB H 1.84 0.01 1 - 304 76 VAL HG1 H 0.69 0.01 2 - 305 76 VAL HG2 H -0.07 0.01 2 - 306 76 VAL CG2 C 20.50 0.1 1 - 307 76 VAL N N 121.10 0.1 1 - 308 77 ASP H H 8.59 0.01 1 - 309 77 ASP HA H 4.88 0.01 1 - 310 77 ASP HB2 H 2.55 0.01 2 - 311 77 ASP HB3 H 2.86 0.01 2 - 312 78 PHE H H 8.42 0.01 1 - 313 78 PHE HB2 H 3.08 0.01 2 - 314 78 PHE HB3 H 2.57 0.01 2 - 315 78 PHE HD1 H 7.03 0.01 3 - 316 78 PHE HD2 H 7.03 0.01 3 - 317 78 PHE HE1 H 7.12 0.01 3 - 318 78 PHE HE2 H 7.12 0.01 3 - 319 78 PHE HZ H 6.92 0.01 1 - 320 78 PHE N N 123.10 0.1 1 - 321 79 ASN H H 8.59 0.01 1 - 322 79 ASN HA H 4.44 0.01 1 - 323 79 ASN HB2 H 3.08 0.01 2 - 324 79 ASN HB3 H 2.65 0.01 2 - 325 79 ASN HD21 H 8.46 0.01 2 - 326 79 ASN HD22 H 7.01 0.01 2 - 327 79 ASN N N 119.00 0.1 1 - 328 79 ASN ND2 N 116.30 0.1 1 - 329 80 GLY H H 8.53 0.01 1 - 330 80 GLY HA2 H 3.72 0.01 2 - 331 80 GLY HA3 H 4.28 0.01 2 - 332 80 GLY N N 113.30 0.1 1 - 333 81 LYS H H 8.13 0.01 1 - 334 81 LYS HA H 4.85 0.01 1 - 335 81 LYS HB2 H 1.99 0.01 2 - 336 81 LYS HB3 H 1.46 0.01 2 - 337 81 LYS HG2 H 1.30 0.01 2 - 338 81 LYS HG3 H 1.30 0.01 2 - 339 81 LYS N N 118.90 0.1 1 - 340 82 LEU H H 8.13 0.01 1 - 341 82 LEU HA H 5.59 0.01 1 - 342 82 LEU HB2 H 2.19 0.01 2 - 343 82 LEU HB3 H 1.81 0.01 2 - 344 82 LEU HD1 H 1.33 0.01 2 - 345 82 LEU HD2 H 1.13 0.01 2 - 346 82 LEU HG H 2.07 0.01 1 - 347 82 LEU CA C 53.90 0.1 1 - 348 82 LEU N N 123.80 0.1 1 - 349 83 VAL H H 8.92 0.01 1 - 350 83 VAL HA H 5.12 0.01 1 - 351 83 VAL HB H 1.86 0.01 1 - 352 83 VAL HG1 H 0.73 0.01 2 - 353 83 VAL HG2 H 0.48 0.01 2 - 354 83 VAL CG1 C 20.60 0.1 1 - 355 83 VAL CG2 C 21.00 0.1 1 - 357 84 ALA H H 8.84 0.01 1 - 358 84 ALA HA H 5.38 0.01 1 - 359 84 ALA HB H 1.44 0.01 1 - 362 85 TYR H H 9.67 0.01 1 - 363 85 TYR HA H 5.79 0.01 1 - 364 85 TYR HB2 H 2.62 0.01 2 - 365 85 TYR HB3 H 2.67 0.01 2 - 366 86 PHE H H 9.03 0.01 1 - 367 86 PHE HA H 5.15 0.01 1 - 368 89 GLY H H 8.24 0.01 1 - 369 89 GLY HA2 H 4.55 0.01 2 - 370 89 GLY HA3 H 3.75 0.01 2 - 372 92 ILE H H 7.92 0.01 1 - 373 92 ILE HA H 4.12 0.01 1 - 374 92 ILE HB H 1.88 0.01 1 - 375 92 ILE HG12 H 1.19 0.01 2 - 376 92 ILE HG2 H 0.90 0.01 1 - 377 94 TYR HA H 4.81 0.01 1 - 378 95 ALA H H 7.95 0.01 1 - 379 95 ALA HA H 4.24 0.01 1 - 380 95 ALA HB H 1.36 0.01 1 - 382 102 ILE HB H 1.82 0.01 1 - 383 102 ILE HG12 H 1.68 0.01 2 - 384 102 ILE HG13 H 1.47 0.01 2 - 385 103 GLY H H 7.19 0.01 1 - 386 103 GLY HA2 H 3.36 0.01 2 - 387 103 GLY HA3 H 3.05 0.01 2 - 389 106 GLU H H 7.84 0.01 1 - 390 106 GLU HA H 3.85 0.01 1 - 391 106 GLU HB2 H 1.59 0.01 2 - 392 108 LYS HA H 4.04 0.01 1 - 393 109 ILE HA H 2.91 0.01 1 - 394 109 ILE HB H 1.79 0.01 1 - 395 109 ILE HD1 H 0.73 0.01 1 - 396 109 ILE HG2 H 0.14 0.01 1 - 397 109 ILE CG2 C 16.90 0.1 1 - 398 110 SER HA H 4.83 0.01 1 - 399 110 SER HB2 H 4.05 0.01 2 - 400 110 SER HB3 H 3.95 0.01 2 - 401 111 GLN H H 8.25 0.01 1 - 402 111 GLN HA H 4.16 0.01 1 - 403 111 GLN HB2 H 2.35 0.01 2 - 404 111 GLN HB3 H 2.24 0.01 2 - 405 111 GLN HE21 H 7.60 0.01 2 - 406 111 GLN HE22 H 6.84 0.01 2 - 407 111 GLN HG2 H 2.66 0.01 2 - 408 111 GLN HG3 H 2.51 0.01 2 - 409 111 GLN N N 123.50 0.1 1 - 410 111 GLN NE2 N 111.70 0.1 1 - 411 112 ARG H H 7.41 0.01 1 - 412 112 ARG HA H 4.45 0.01 1 - 413 112 ARG HB2 H 1.90 0.01 2 - 414 112 ARG HB3 H 1.90 0.01 2 - 415 112 ARG N N 116.50 0.1 1 - 416 113 GLY H H 7.73 0.01 1 - 417 113 GLY HA2 H 4.51 0.01 2 - 418 113 GLY HA3 H 3.72 0.01 2 - 419 113 GLY N N 106.20 0.1 1 - 420 114 GLY H H 8.43 0.01 1 - 421 114 GLY HA2 H 4.24 0.01 2 - 422 114 GLY HA3 H 3.08 0.01 2 - 423 114 GLY N N 109.90 0.1 1 - 424 115 LYS H H 8.12 0.01 1 - 425 115 LYS HA H 4.82 0.01 1 - 426 115 LYS HB2 H 2.07 0.01 2 - 427 115 LYS HB3 H 1.89 0.01 2 - 428 115 LYS HG2 H 1.57 0.01 2 - 429 115 LYS HG3 H 1.33 0.01 2 - 430 115 LYS N N 124.70 0.1 1 - 431 116 THR H H 8.80 0.01 1 - 432 116 THR HA H 5.39 0.01 1 - 433 116 THR HB H 4.15 0.01 1 - 434 116 THR HG2 H 1.23 0.01 1 - 437 117 VAL H H 9.11 0.01 1 - 438 117 VAL HA H 4.66 0.01 1 - 439 117 VAL HB H 2.34 0.01 1 - 440 117 VAL HG1 H 1.04 0.01 2 - 441 117 VAL HG2 H 0.53 0.01 2 - 442 117 VAL CG2 C 19.40 0.1 1 - 444 123 ASP H H 8.17 0.01 1 - 445 123 ASP HA H 4.55 0.01 1 - 446 123 ASP HB2 H 2.63 0.01 2 - 447 123 ASP HB3 H 2.59 0.01 2 - 449 126 ASP H H 8.24 0.01 1 - 450 126 ASP HA H 4.56 0.01 1 - 451 126 ASP HB2 H 2.64 0.01 2 - 452 126 ASP HB3 H 2.49 0.01 2 - 454 127 PHE H H 8.06 0.01 1 - 455 127 PHE HA H 4.44 0.01 1 - 456 127 PHE HB2 H 3.12 0.01 2 - 457 127 PHE HB3 H 3.02 0.01 2 - 458 127 PHE HD1 H 7.23 0.01 3 - 459 127 PHE HD2 H 7.23 0.01 3 - 460 127 PHE HE1 H 7.32 0.01 3 - 461 127 PHE HE2 H 7.32 0.01 3 - 463 128 ASN HB2 H 2.79 0.01 2 - 464 128 ASN HB3 H 2.75 0.01 2 - 465 128 ASN HD21 H 7.69 0.01 2 - 466 128 ASN HD22 H 6.91 0.01 2 - 467 128 ASN ND2 N 113.60 0.1 1 - 468 141 LEU HA H 2.90 0.01 1 - 470 144 ASP H H 8.45 0.01 1 - 471 144 ASP HA H 4.65 0.01 1 - 472 144 ASP HB2 H 2.78 0.01 2 - 473 144 ASP HB3 H 2.65 0.01 2 - 474 145 GLU H H 8.62 0.01 1 - 475 145 GLU HA H 4.20 0.01 1 - 476 145 GLU HB2 H 2.09 0.01 2 - 477 145 GLU HB3 H 1.96 0.01 2 - 478 145 GLU HG2 H 2.27 0.01 2 - 479 145 GLU HG3 H 2.27 0.01 2 - 480 145 GLU N N 121.20 0.1 1 - 481 146 ASP H H 8.09 0.01 1 - 482 146 ASP HA H 4.60 0.01 1 - 483 146 ASP HB2 H 2.76 0.01 2 - 484 146 ASP HB3 H 2.64 0.01 2 - 486 147 ASN H H 8.44 0.01 1 - 487 147 ASN HB2 H 2.78 0.01 2 - 488 147 ASN HB3 H 2.78 0.01 2 - 489 147 ASN HD21 H 7.77 0.01 2 - 490 147 ASN HD22 H 6.95 0.01 2 - 492 147 ASN ND2 N 113.50 0.1 1 - 493 149 SER H H 8.80 0.01 1 - 494 149 SER HA H 4.32 0.01 1 - 495 152 THR H H 8.20 0.01 1 - 496 152 THR HA H 4.23 0.01 1 - 497 152 THR HB H 4.09 0.01 1 - 498 152 THR HG2 H 1.19 0.01 1 - 499 153 ASP H H 8.38 0.01 1 - 500 153 ASP HA H 4.51 0.01 1 - 501 153 ASP HB2 H 2.75 0.01 2 - 502 153 ASP HB3 H 2.66 0.01 2 - 503 153 ASP N N 121.90 0.1 1 - 504 154 ASP H H 8.29 0.01 1 - 505 154 ASP HA H 4.52 0.01 1 - 506 154 ASP HB2 H 2.76 0.01 2 - 507 154 ASP HB3 H 2.76 0.01 2 - 508 154 ASP N N 120.50 0.1 1 - 509 155 ARG H H 8.37 0.01 1 - 510 155 ARG HA H 4.17 0.01 1 - 511 155 ARG HB2 H 1.96 0.01 2 - 512 155 ARG HB3 H 1.71 0.01 2 - 513 155 ARG HG2 H 1.57 0.01 2 - 514 155 ARG HG3 H 1.57 0.01 2 - 515 155 ARG N N 121.30 0.1 1 - 516 156 ILE H H 8.21 0.01 1 - 517 156 ILE HA H 3.55 0.01 1 - 518 156 ILE HB H 1.92 0.01 1 - 519 156 ILE HG2 H 0.73 0.01 1 - 520 156 ILE CG2 C 18.40 0.1 1 - 521 156 ILE N N 118.20 0.1 1 - 522 157 LYS H H 8.09 0.01 1 - 523 157 LYS HA H 3.61 0.01 1 - 524 157 LYS HB2 H 1.86 0.01 2 - 525 157 LYS HB3 H 1.79 0.01 2 - 526 157 LYS HD2 H 1.66 0.01 2 - 527 157 LYS HD3 H 1.66 0.01 2 - 528 157 LYS HG2 H 1.53 0.01 2 - 529 157 LYS HG3 H 1.53 0.01 2 - 531 158 SER H H 8.36 0.01 1 - 532 158 SER HA H 4.46 0.01 1 - 533 158 SER HB2 H 3.95 0.01 2 - 534 158 SER HB3 H 3.95 0.01 2 - 536 159 TRP HE3 H 7.01 0.01 1 - 537 159 TRP HH2 H 6.91 0.01 1 - 538 159 TRP HZ2 H 7.62 0.01 1 - 539 159 TRP HZ3 H 6.55 0.01 1 - 540 160 VAL H H 8.61 0.01 1 - 541 160 VAL HA H 2.91 0.01 1 - 542 160 VAL HB H 1.87 0.01 1 - 543 160 VAL HG1 H 0.85 0.01 2 - 544 160 VAL HG2 H -0.22 0.01 2 - 546 160 VAL CG2 C 19.60 0.1 1 - 547 161 ALA H H 7.57 0.01 1 - 548 161 ALA HA H 3.86 0.01 1 - 549 161 ALA HB H 1.47 0.01 1 - 550 161 ALA CA C 55.50 0.1 1 - 553 162 GLN H H 7.69 0.01 1 - 554 162 GLN HA H 4.01 0.01 1 - 555 162 GLN HB2 H 2.22 0.01 2 - 556 162 GLN N N 120.10 0.1 1 - 557 163 LEU H H 8.54 0.01 1 - 558 163 LEU HA H 3.38 0.01 1 - 559 163 LEU HB2 H 1.59 0.01 2 - 560 163 LEU HB3 H 0.64 0.01 2 - 561 163 LEU HD1 H -0.12 0.01 2 - 562 163 LEU HD2 H -0.49 0.01 2 - 563 163 LEU HG H 0.59 0.01 1 - 565 163 LEU CD1 C 21.90 0.1 1 - 566 163 LEU CD2 C 24.00 0.1 1 - 567 164 LYS H H 8.73 0.01 1 - 568 164 LYS HA H 3.84 0.01 1 - 569 164 LYS HB2 H 1.93 0.01 2 - 570 164 LYS HB3 H 1.83 0.01 2 - 571 164 LYS HD2 H 1.62 0.01 2 - 572 164 LYS HD3 H 1.62 0.01 2 - 573 164 LYS HG2 H 1.52 0.01 2 - 574 164 LYS HG3 H 1.28 0.01 2 - 576 165 SER H H 7.13 0.01 1 - 577 165 SER HA H 4.38 0.01 1 - 578 165 SER HB2 H 4.10 0.01 2 - 579 165 SER HB3 H 4.03 0.01 2 - 581 166 GLU H H 8.54 0.01 1 - 582 166 GLU HG2 H 2.26 0.01 2 - 583 166 GLU HG3 H 2.55 0.01 2 - 584 167 PHE H H 9.23 0.01 1 - 585 167 PHE HA H 4.72 0.01 1 - 586 167 PHE HB2 H 2.55 0.01 2 - 587 167 PHE HB3 H 2.83 0.01 2 - 588 167 PHE HD1 H 7.01 0.01 3 - 589 167 PHE HD2 H 7.01 0.01 3 - 590 167 PHE HE1 H 6.93 0.01 3 - 591 167 PHE HE2 H 6.93 0.01 3 - 592 168 GLY H H 7.54 0.01 1 - 593 168 GLY HA2 H 3.94 0.01 2 - 594 168 GLY HA3 H 3.94 0.01 2 - 596 169 LEU H H 8.00 0.01 1 - 597 169 LEU HA H 4.18 0.01 1 - 598 169 LEU HB2 H 1.75 0.01 2 - 599 169 LEU HB3 H 1.59 0.01 2 - 600 169 LEU HD1 H 0.85 0.01 2 - 601 169 LEU HD2 H 0.70 0.01 2 - 602 169 LEU HG H 1.53 0.01 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr16600.str.corr b/train_model/shifts/bmr16600.str.corr deleted file mode 100644 index 51621b6..0000000 --- a/train_model/shifts/bmr16600.str.corr +++ /dev/null @@ -1,1779 +0,0 @@ -data_16600 - -#Corrected using PDB structure: 2HPWA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 23 G HA 4.76 3.30 -# 34 G HA 5.40 4.32 -# 38 G HA 4.06 2.60 -#140 M HA 3.89 3.04 -#153 I HA 5.37 4.49 -#194 E HA 4.67 2.00 -#235 R HA 3.18 4.10 -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -#117 N CB 41.91 36.69 -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -#117 N N 135.98 124.89 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -#169 A H 10.58 8.22 -#194 E H 8.10 5.90 -#211 D H 12.82 8.89 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.09 0.35 0.91 -0.05 0.38 0.14 -# -#bmr16600.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr16600.str file): -#HA CA CB CO N HN -#N/A +0.63 +0.63 -0.05 +0.38 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 +/-0.12 +/-0.15 +/-0.12 +/-0.27 +/-0.05 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.755 0.970 0.993 0.750 0.891 0.678 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.166 0.865 1.061 0.843 1.909 0.335 -# -#*Note: CA and CB offsets differences were greater than 0.5ppm, -# Please check for possible misassignment or deuterate effects - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Backbone resonance assignments of cgGFP -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Feng Yingang . . - 2 Wang Jinfeng . . - - stop_ - - _BMRB_accession_number 16600 - _BMRB_flat_file_name bmr16600.str - _Entry_type new - _Submission_date 2009-11-09 - _Accession_date 2009-11-09 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details . - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - "1H chemical shifts" 361 - "13C chemical shifts" 612 - "15N chemical shifts" 209 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2010-09-28 original author . - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title 'NMR derived topology of a GFP-photoprotein energy transfer complex' - _Citation_status accepted - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Titushin Maxim S. . - 2 Feng Yingang . . - 3 Stepanyuk Galina A. . - 4 Li Yang . . - 5 Markova Svetlana V. . - 6 Golz Stefan . . - 7 Wang Bi-Cheng . . - 8 Lee John . . - 9 Wang Jinfeng . . - 10 Vysotski Eugene S. . - 11 Liu Zhi-Jie . . - - stop_ - - _Journal_abbreviation 'J. Biol. Chem.' - _Journal_name_full 'Journal of Biological Chemistry' - _Journal_volume . - _Journal_issue . - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first . - _Page_last . - _Year . - _Details . - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name cgGFP - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - gfp $gfp - - stop_ - - _System_molecular_weight . - _System_physical_state native - _System_oligomer_state ? - _System_paramagnetic no - _System_thiol_state . - _Database_query_date . - _Details . - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_gfp - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common gfp - _Molecular_mass . - _Mol_thiol_state 'all free' - _Details . - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 235 - _Mol_residue_sequence -; -MTALTEGAKLFEKEIPYITE -LEGDVEGMKFIIKGEGTGDA -TTGTIKAKYICTTGDLPVPW -ATILSSLSYGVFCFAKYPRH -IADFFKSTQPDGYSQDRIIS -FDNDGQYDVKAKVTYENGTL -YNRVTVKGTGFKSNGNILGM -RVLYHSPPHAVYILPDRKNG -GMKIEYNKAFDVMGGGHQMA -RHAQFNKPLGAWEEDYPLYH -HLTVWTSFGKDPDDDETDHL -TIVEVIKAVDLETYR -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 THR 3 ALA 4 LEU 5 THR - 6 GLU 7 GLY 8 ALA 9 LYS 10 LEU - 11 PHE 12 GLU 13 LYS 14 GLU 15 ILE - 16 PRO 17 TYR 18 ILE 19 THR 20 GLU - 21 LEU 22 GLU 23 GLY 24 ASP 25 VAL - 26 GLU 27 GLY 28 MET 29 LYS 30 PHE - 31 ILE 32 ILE 33 LYS 34 GLY 35 GLU - 36 GLY 37 THR 38 GLY 39 ASP 40 ALA - 41 THR 42 THR 43 GLY 44 THR 45 ILE - 46 LYS 47 ALA 48 LYS 49 TYR 50 ILE - 51 CYS 52 THR 53 THR 54 GLY 55 ASP - 56 LEU 57 PRO 58 VAL 59 PRO 60 TRP - 61 ALA 62 THR 63 ILE 64 LEU 65 SER - 66 SER 67 LEU 68 SER 69 TYR 70 GLY - 71 VAL 72 PHE 73 CYS 74 PHE 75 ALA - 76 LYS 77 TYR 78 PRO 79 ARG 80 HIS - 81 ILE 82 ALA 83 ASP 84 PHE 85 PHE - 86 LYS 87 SER 88 THR 89 GLN 90 PRO - 91 ASP 92 GLY 93 TYR 94 SER 95 GLN - 96 ASP 97 ARG 98 ILE 99 ILE 100 SER - 101 PHE 102 ASP 103 ASN 104 ASP 105 GLY - 106 GLN 107 TYR 108 ASP 109 VAL 110 LYS - 111 ALA 112 LYS 113 VAL 114 THR 115 TYR - 116 GLU 117 ASN 118 GLY 119 THR 120 LEU - 121 TYR 122 ASN 123 ARG 124 VAL 125 THR - 126 VAL 127 LYS 128 GLY 129 THR 130 GLY - 131 PHE 132 LYS 133 SER 134 ASN 135 GLY - 136 ASN 137 ILE 138 LEU 139 GLY 140 MET - 141 ARG 142 VAL 143 LEU 144 TYR 145 HIS - 146 SER 147 PRO 148 PRO 149 HIS 150 ALA - 151 VAL 152 TYR 153 ILE 154 LEU 155 PRO - 156 ASP 157 ARG 158 LYS 159 ASN 160 GLY - 161 GLY 162 MET 163 LYS 164 ILE 165 GLU - 166 TYR 167 ASN 168 LYS 169 ALA 170 PHE - 171 ASP 172 VAL 173 MET 174 GLY 175 GLY - 176 GLY 177 HIS 178 GLN 179 MET 180 ALA - 181 ARG 182 HIS 183 ALA 184 GLN 185 PHE - 186 ASN 187 LYS 188 PRO 189 LEU 190 GLY - 191 ALA 192 TRP 193 GLU 194 GLU 195 ASP - 196 TYR 197 PRO 198 LEU 199 TYR 200 HIS - 201 HIS 202 LEU 203 THR 204 VAL 205 TRP - 206 THR 207 SER 208 PHE 209 GLY 210 LYS - 211 ASP 212 PRO 213 ASP 214 ASP 215 ASP - 216 GLU 217 THR 218 ASP 219 HIS 220 LEU - 221 THR 222 ILE 223 VAL 224 GLU 225 VAL - 226 ILE 227 LYS 228 ALA 229 VAL 230 ASP - 231 LEU 232 GLU 233 THR 234 TYR 235 ARG - - stop_ - - _Sequence_homology_query_date . - _Sequence_homology_query_revised_last_date . - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $gfp 'Clytia gregaria' 27801 Eukaryota Metazoa Clytia gregaria - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $gfp 'recombinant technology' . Escherichia coli . pET19b - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $gfp 0.8 mM '[U-13C; U-15N; U-2H]' - Tris-HCl 20 mM 'natural abundance' - 'sodium chloride' 10 mM 'natural abundance' - EDTA 2 mM 'natural abundance' - DSS 0.01 % 'natural abundance' - H2O 90 % 'natural abundance' - D2O 10 % 'natural abundance' - - stop_ - -save_ - - -save_sample_2 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $gfp 0.8 mM '[U-13C; U-15N]' - Tris-HCl 20 mM 'natural abundance' - 'sodium chloride' 10 mM 'natural abundance' - EDTA 2 mM 'natural abundance' - DSS 0.01 % 'natural abundance' - H2O 90 % 'natural abundance' - D2O 10 % 'natural abundance' - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_xwinnmr - _Saveframe_category software - - _Name xwinnmr - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Bruker Biospin' . . - - stop_ - - loop_ - _Task - - collection - - stop_ - - _Details . - -save_ - - -save_Felix - _Saveframe_category software - - _Name Felix - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Accelrys Software Inc.' . . - - stop_ - - loop_ - _Task - - processing - 'chemical shift assignment' - - stop_ - - _Details . - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DMX - _Field_strength 600 - _Details . - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_2D_1H-15N_HSQC_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCACB_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCACB' - _Sample_label $sample_1 - -save_ - - -save_3D_CBCA(CO)NH_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D CBCA(CO)NH' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCO_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCO' - _Sample_label $sample_1 - -save_ - - -save_3D_HN(CA)CO_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HN(CA)CO' - _Sample_label $sample_1 - -save_ - - -save_4D_13C,15N-edited_NOESY_6 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '4D 13C,15N-edited NOESY' - _Sample_label $sample_2 - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 310 . K - pH 7.0 . pH - pressure 1.0 . atm - 'ionic strength' 10 . mM - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 - DSS C 13 'methyl protons' ppm 0.00 n/a indirect . . . 0.251449530 - DSS N 15 'methyl protons' ppm 0.00 n/a indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# The values other than 1 are used for those atoms with different # -# chemical shifts that cannot be assigned to stereospecific atoms # -# or to specific residues or chains. # -# # -# Index Value Definition # -# # -# 1 Unique (including isolated methyl protons, # -# geminal atoms, and geminal methyl # -# groups with identical chemical shifts) # -# (e.g. ILE HD11, HD12, HD13 protons) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups (e.g. ASP HB2 and HB3 # -# protons, LEU CD1 and CD2 carbons, or # -# LEU HD11, HD12, HD13 and HD21, HD22, # -# HD23 methyl protons) # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. TYR HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. LYS HG and # -# HD protons or TRP HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # -# 6 Intermolecular ambiguities (e.g. ASP 31 CA # -# in monomer 1 and ASP 31 CA in monomer 2 # -# of an asymmetrical homodimer, duplex # -# DNA assignments, or other assignments # -# that may apply to atoms in one or more # -# molecule in the molecular assembly) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Experiment_label - - '2D 1H-15N HSQC' - '3D HNCACB' - '3D CBCA(CO)NH' - '3D HNCO' - '3D HN(CA)CO' - '4D 13C,15N-edited NOESY' - - stop_ - - loop_ - _Sample_label - - $sample_1 - $sample_2 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name gfp - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 3 ALA H H 8.29 0.02 1 - 2 3 ALA C C 177.25 0.3 1 - 3 3 ALA CA C 52.43 0.3 1 - 4 3 ALA CB C 19.13 0.3 1 - 5 3 ALA N N 126.58 0.2 1 - 6 4 LEU H H 8.20 0.02 1 - 7 4 LEU HA H 4.42 0.02 1 - 8 4 LEU C C 177.45 0.3 1 - 9 4 LEU CA C 55.23 0.3 1 - 10 4 LEU CB C 42.73 0.3 1 - 11 4 LEU N N 121.58 0.2 1 - 12 5 THR H H 7.77 0.02 1 - 13 5 THR HA H 4.36 0.02 1 - 14 5 THR C C 174.75 0.3 1 - 15 5 THR CA C 61.73 0.3 1 - 17 5 THR N N 112.78 0.2 1 - 18 6 GLU H H 8.69 0.02 1 - 19 6 GLU HA H 4.03 0.02 1 - 20 6 GLU C C 179.35 0.3 1 - 21 6 GLU CA C 58.63 0.3 1 - 22 6 GLU CB C 29.13 0.3 1 - 23 6 GLU N N 120.98 0.2 1 - 24 7 GLY H H 8.82 0.02 1 - 25 7 GLY HA2 H 4.12 0.02 2 - 26 7 GLY HA3 H 3.59 0.02 2 - 27 7 GLY C C 175.65 0.3 1 - 28 7 GLY CA C 47.33 0.3 1 - 29 7 GLY N N 108.58 0.2 1 - 30 8 ALA H H 7.78 0.02 1 - 31 8 ALA HA H 4.11 0.02 1 - 32 8 ALA C C 181.15 0.3 1 - 33 8 ALA CA C 55.13 0.3 1 - 34 8 ALA CB C 18.23 0.3 1 - 35 8 ALA N N 120.08 0.2 1 - 36 9 LYS H H 7.83 0.02 1 - 37 9 LYS HA H 4.01 0.02 1 - 38 9 LYS C C 178.45 0.3 1 - 39 9 LYS CA C 59.13 0.3 1 - 40 9 LYS CB C 31.73 0.3 1 - 41 9 LYS N N 118.88 0.2 1 - 42 10 LEU H H 7.40 0.02 1 - 43 10 LEU HA H 3.83 0.02 1 - 44 10 LEU C C 176.05 0.3 1 - 45 10 LEU CA C 56.33 0.3 1 - 46 10 LEU CB C 40.03 0.3 1 - 47 10 LEU N N 116.88 0.2 1 - 48 11 PHE H H 7.43 0.02 1 - 49 11 PHE HA H 4.69 0.02 1 - 50 11 PHE C C 176.25 0.3 1 - 51 11 PHE CA C 57.63 0.3 1 - 52 11 PHE CB C 39.33 0.3 1 - 53 11 PHE N N 112.28 0.2 1 - 54 12 GLU H H 7.23 0.02 1 - 55 12 GLU HA H 4.24 0.02 1 - 56 12 GLU C C 173.95 0.3 1 - 57 12 GLU CA C 57.73 0.3 1 - 58 12 GLU CB C 29.33 0.3 1 - 59 12 GLU N N 120.48 0.2 1 - 60 13 LYS H H 7.74 0.02 1 - 61 13 LYS HA H 4.61 0.02 1 - 62 13 LYS C C 173.85 0.3 1 - 63 13 LYS CA C 54.63 0.3 1 - 64 13 LYS CB C 34.13 0.3 1 - 65 13 LYS N N 115.68 0.2 1 - 66 14 GLU H H 8.22 0.02 1 - 67 14 GLU HA H 4.68 0.02 1 - 69 14 GLU CA C 57.13 0.3 1 - 70 14 GLU CB C 30.33 0.3 1 - 72 15 ILE H H 8.67 0.02 1 - 73 15 ILE HA H 5.19 0.02 1 - 74 15 ILE C C 172.85 0.3 1 - 75 15 ILE CA C 58.83 0.3 1 - 76 15 ILE CB C 40.03 0.3 1 - 77 15 ILE N N 122.88 0.2 1 - 78 16 PRO CA C 63.13 0.3 1 - 79 16 PRO CB C 32.03 0.3 1 - 80 17 TYR H H 8.13 0.02 1 - 81 17 TYR C C 174.05 0.3 1 - 82 17 TYR CA C 53.23 0.3 1 - 83 17 TYR CB C 41.73 0.3 1 - 84 17 TYR N N 125.68 0.2 1 - 85 18 ILE H H 9.19 0.02 1 - 86 18 ILE C C 174.25 0.3 1 - 87 18 ILE CA C 58.73 0.3 1 - 88 18 ILE CB C 39.03 0.3 1 - 89 18 ILE N N 133.28 0.2 1 - 90 19 THR H H 8.12 0.02 1 - 91 19 THR HA H 5.54 0.02 1 - 92 19 THR C C 173.65 0.3 1 - 93 19 THR CA C 61.83 0.3 1 - 94 19 THR CB C 71.33 0.3 1 - 95 19 THR N N 121.18 0.2 1 - 96 20 GLU H H 8.94 0.02 1 - 97 20 GLU C C 173.45 0.3 1 - 98 20 GLU CA C 55.73 0.3 1 - 99 20 GLU CB C 32.13 0.3 1 - 100 20 GLU N N 126.58 0.2 1 - 101 21 LEU H H 9.06 0.02 1 - 102 21 LEU HA H 5.67 0.02 1 - 103 21 LEU C C 174.35 0.3 1 - 104 21 LEU CA C 54.43 0.3 1 - 106 21 LEU N N 127.38 0.2 1 - 107 22 GLU H H 8.35 0.02 1 - 108 22 GLU HA H 4.71 0.02 1 - 109 22 GLU C C 174.35 0.3 1 - 110 22 GLU CA C 55.23 0.3 1 - 111 22 GLU CB C 31.63 0.3 1 - 112 22 GLU N N 127.18 0.2 1 - 113 23 GLY H H 8.57 0.02 1 - 114 23 GLY HA2 H 4.85 0.02 1 - 115 23 GLY HA3 H 4.84 0.02 1 - 117 23 GLY CA C 43.43 0.3 1 - 118 23 GLY N N 112.78 0.2 1 - 119 24 ASP H H 7.67 0.02 1 - 120 24 ASP HA H 4.88 0.02 1 - 121 24 ASP C C 176.45 0.3 1 - 122 24 ASP CA C 53.53 0.3 1 - 123 24 ASP CB C 43.03 0.3 1 - 124 24 ASP N N 120.78 0.2 1 - 125 25 VAL H H 8.70 0.02 1 - 126 25 VAL CA C 61.43 0.3 1 - 128 25 VAL N N 124.78 0.2 1 - 129 26 GLU H H 8.41 0.02 1 - 130 26 GLU HA H 4.15 0.02 1 - 131 26 GLU C C 174.55 0.3 1 - 132 26 GLU CA C 56.73 0.3 1 - 133 26 GLU CB C 26.93 0.3 1 - 134 26 GLU N N 122.98 0.2 1 - 135 27 GLY H H 8.18 0.02 1 - 136 27 GLY HA2 H 4.21 0.02 2 - 137 27 GLY HA3 H 3.76 0.02 2 - 138 27 GLY C C 174.45 0.3 1 - 139 27 GLY CA C 45.73 0.3 1 - 140 27 GLY N N 105.78 0.2 1 - 141 28 MET H H 8.00 0.02 1 - 142 28 MET HA H 4.44 0.02 1 - 143 28 MET C C 174.55 0.3 1 - 144 28 MET CA C 55.53 0.3 1 - 145 28 MET CB C 31.83 0.3 1 - 146 28 MET N N 121.68 0.2 1 - 147 29 LYS H H 8.32 0.02 1 - 148 29 LYS HA H 5.09 0.02 1 - 149 29 LYS C C 177.15 0.3 1 - 150 29 LYS CA C 55.43 0.3 1 - 151 29 LYS CB C 33.33 0.3 1 - 152 29 LYS N N 124.38 0.2 1 - 153 30 PHE H H 8.22 0.02 1 - 154 30 PHE C C 172.85 0.3 1 - 155 30 PHE CA C 55.23 0.3 1 - 156 30 PHE CB C 40.93 0.3 1 - 157 30 PHE N N 117.98 0.2 1 - 158 31 ILE H H 7.44 0.02 1 - 159 31 ILE HA H 5.06 0.02 1 - 160 31 ILE C C 175.25 0.3 1 - 161 31 ILE CA C 60.13 0.3 1 - 162 31 ILE CB C 40.53 0.3 1 - 163 31 ILE N N 120.98 0.2 1 - 164 32 ILE H H 9.22 0.02 1 - 165 32 ILE C C 174.65 0.3 1 - 166 32 ILE CA C 59.33 0.3 1 - 168 32 ILE N N 124.78 0.2 1 - 169 33 LYS H H 8.93 0.02 1 - 170 33 LYS HA H 5.41 0.02 1 - 171 33 LYS C C 176.35 0.3 1 - 172 33 LYS CA C 54.53 0.3 1 - 173 33 LYS CB C 34.73 0.3 1 - 174 33 LYS N N 126.48 0.2 1 - 175 34 GLY H H 9.84 0.02 1 - 176 34 GLY HA2 H 5.49 0.02 1 - 177 34 GLY HA3 H 5.49 0.02 1 - 178 34 GLY C C 172.65 0.3 1 - 179 34 GLY CA C 45.53 0.3 1 - 180 34 GLY N N 112.68 0.2 1 - 181 35 GLU H H 8.18 0.02 1 - 182 35 GLU HA H 4.74 0.02 1 - 183 35 GLU C C 175.25 0.3 1 - 184 35 GLU CA C 55.93 0.3 1 - 185 35 GLU CB C 32.83 0.3 1 - 186 35 GLU N N 122.18 0.2 1 - 187 36 GLY H H 8.23 0.02 1 - 188 36 GLY HA2 H 4.77 0.02 2 - 189 36 GLY HA3 H 4.30 0.02 2 - 190 36 GLY C C 173.35 0.3 1 - 191 36 GLY CA C 45.63 0.3 1 - 192 36 GLY N N 113.88 0.2 1 - 193 37 THR H H 9.82 0.02 1 - 194 37 THR HA H 5.33 0.02 1 - 195 37 THR C C 172.55 0.3 1 - 196 37 THR CA C 60.33 0.3 1 - 197 37 THR CB C 73.63 0.3 1 - 198 37 THR N N 116.78 0.2 1 - 199 38 GLY H H 8.55 0.02 1 - 200 38 GLY HA2 H 4.15 0.02 1 - 201 38 GLY HA3 H 4.15 0.02 1 - 202 38 GLY C C 172.55 0.3 1 - 203 38 GLY CA C 43.63 0.3 1 - 204 38 GLY N N 105.58 0.2 1 - 205 39 ASP H H 8.69 0.02 1 - 206 39 ASP HA H 5.21 0.02 1 - 207 39 ASP C C 176.45 0.3 1 - 208 39 ASP CA C 52.03 0.3 1 - 209 39 ASP CB C 41.83 0.3 1 - 210 39 ASP N N 124.28 0.2 1 - 211 40 ALA H H 10.10 0.02 1 - 212 40 ALA HA H 4.71 0.02 1 - 213 40 ALA C C 178.25 0.3 1 - 214 40 ALA CA C 54.03 0.3 1 - 215 40 ALA CB C 20.33 0.3 1 - 216 40 ALA N N 128.08 0.2 1 - 217 41 THR H H 8.75 0.02 1 - 218 41 THR HA H 4.30 0.02 1 - 219 41 THR C C 176.95 0.3 1 - 220 41 THR CA C 65.83 0.3 1 - 222 41 THR N N 110.78 0.2 1 - 223 42 THR H H 7.06 0.02 1 - 224 42 THR HA H 4.45 0.02 1 - 225 42 THR C C 175.05 0.3 1 - 226 42 THR CA C 61.33 0.3 1 - 227 42 THR CB C 71.43 0.3 1 - 228 42 THR N N 108.18 0.2 1 - 229 43 GLY H H 8.33 0.02 1 - 230 43 GLY HA2 H 4.95 0.02 2 - 231 43 GLY HA3 H 4.40 0.02 2 - 232 43 GLY C C 174.05 0.3 1 - 233 43 GLY CA C 46.63 0.3 1 - 234 43 GLY N N 114.58 0.2 1 - 235 44 THR H H 7.60 0.02 1 - 236 44 THR HA H 5.19 0.02 1 - 237 44 THR C C 174.55 0.3 1 - 238 44 THR CA C 63.93 0.3 1 - 239 44 THR CB C 69.83 0.3 1 - 240 44 THR N N 111.88 0.2 1 - 241 45 ILE H H 10.12 0.02 1 - 242 45 ILE HB H 1.59 0.02 1 - 243 45 ILE C C 174.05 0.3 1 - 244 45 ILE CA C 60.93 0.3 1 - 245 45 ILE CB C 41.83 0.3 1 - 246 45 ILE N N 132.88 0.2 1 - 247 46 LYS H H 8.46 0.02 1 - 248 46 LYS HA H 5.26 0.02 1 - 249 46 LYS C C 175.15 0.3 1 - 250 46 LYS CA C 55.23 0.3 1 - 251 46 LYS CB C 35.43 0.3 1 - 252 46 LYS N N 125.58 0.2 1 - 253 47 ALA H H 7.91 0.02 1 - 254 47 ALA HA H 4.71 0.02 1 - 255 47 ALA C C 173.55 0.3 1 - 256 47 ALA CA C 52.43 0.3 1 - 257 47 ALA CB C 21.73 0.3 1 - 258 47 ALA N N 120.88 0.2 1 - 259 48 LYS H H 7.57 0.02 1 - 260 48 LYS C C 174.35 0.3 1 - 261 48 LYS CA C 54.83 0.3 1 - 262 48 LYS CB C 34.83 0.3 1 - 263 48 LYS N N 118.88 0.2 1 - 264 49 TYR H H 9.53 0.02 1 - 266 49 TYR CA C 55.43 0.3 1 - 267 49 TYR CB C 40.53 0.3 1 - 268 49 TYR N N 127.28 0.2 1 - 269 50 ILE H H 9.20 0.02 1 - 271 50 ILE CA C 60.93 0.3 1 - 272 50 ILE CB C 42.33 0.3 1 - 273 50 ILE N N 120.58 0.2 1 - 274 51 CYS H H 9.00 0.02 1 - 275 51 CYS HA H 5.44 0.02 1 - 276 51 CYS CA C 58.53 0.3 1 - 277 51 CYS CB C 26.33 0.3 1 - 278 51 CYS N N 127.08 0.2 1 - 279 52 THR H H 8.79 0.02 1 - 280 52 THR HA H 4.42 0.02 1 - 281 52 THR CA C 64.13 0.3 1 - 283 52 THR N N 121.38 0.2 1 - 284 53 THR H H 7.97 0.02 1 - 285 53 THR HA H 4.37 0.02 1 - 286 53 THR C C 174.15 0.3 1 - 287 53 THR CA C 61.93 0.3 1 - 288 53 THR CB C 69.23 0.3 1 - 289 53 THR N N 109.78 0.2 1 - 290 54 GLY H H 7.38 0.02 1 - 291 54 GLY HA2 H 4.45 0.02 2 - 292 54 GLY HA3 H 3.64 0.02 2 - 293 54 GLY C C 171.85 0.3 1 - 294 54 GLY CA C 45.13 0.3 1 - 295 54 GLY N N 110.68 0.2 1 - 296 55 ASP H H 8.27 0.02 1 - 297 55 ASP HA H 4.91 0.02 1 - 299 55 ASP CA C 54.03 0.3 1 - 300 55 ASP CB C 40.53 0.3 1 - 302 56 LEU H H 9.72 0.02 1 - 303 56 LEU HA H 3.98 0.02 1 - 304 56 LEU C C 177.45 0.3 1 - 305 56 LEU CA C 53.53 0.3 1 - 306 56 LEU CB C 40.73 0.3 1 - 307 56 LEU N N 130.68 0.2 1 - 308 57 PRO CA C 64.23 0.3 1 - 309 57 PRO CB C 30.93 0.3 1 - 310 58 VAL H H 6.17 0.02 1 - 311 58 VAL C C 172.15 0.3 1 - 312 58 VAL CA C 57.73 0.3 1 - 313 58 VAL CB C 31.83 0.3 1 - 314 58 VAL N N 107.58 0.2 1 - 315 59 PRO CA C 62.73 0.3 1 - 316 59 PRO CB C 32.63 0.3 1 - 317 60 TRP H H 8.66 0.02 1 - 318 60 TRP HA H 3.83 0.02 1 - 319 60 TRP C C 178.45 0.3 1 - 320 60 TRP CA C 61.43 0.3 1 - 321 60 TRP CB C 31.03 0.3 1 - 322 60 TRP N N 130.18 0.2 1 - 323 61 ALA H H 9.54 0.02 1 - 324 61 ALA HA H 4.18 0.02 1 - 326 61 ALA CA C 56.33 0.3 1 - 327 61 ALA CB C 18.43 0.3 1 - 328 61 ALA N N 116.88 0.2 1 - 329 62 THR H H 7.13 0.02 1 - 330 62 THR C C 174.05 0.3 1 - 331 62 THR CA C 63.73 0.3 1 - 332 62 THR CB C 69.63 0.3 1 - 333 62 THR N N 98.88 0.2 1 - 334 63 ILE H H 7.26 0.02 1 - 335 63 ILE CA C 57.63 0.3 1 - 336 63 ILE CB C 41.63 0.3 1 - 337 63 ILE N N 120.68 0.2 1 - 338 64 LEU H H 7.15 0.02 1 - 340 64 LEU CA C 58.63 0.3 1 - 341 64 LEU CB C 40.93 0.3 1 - 342 64 LEU N N 124.88 0.2 1 - 343 65 SER H H 10.29 0.02 1 - 344 65 SER C C 175.85 0.3 1 - 345 65 SER CA C 59.33 0.3 1 - 346 65 SER CB C 61.63 0.3 1 - 347 65 SER N N 117.08 0.2 1 - 348 66 SER H H 7.55 0.02 1 - 349 66 SER CA C 64.13 0.3 1 - 350 66 SER CB C 62.53 0.3 1 - 351 66 SER N N 120.78 0.2 1 - 352 67 LEU H H 6.96 0.02 1 - 357 68 SER H H 9.20 0.02 1 - 358 68 SER HA H 4.81 0.02 1 - 363 72 PHE H H 8.50 0.02 1 - 364 72 PHE C C 175.35 0.3 1 - 365 72 PHE CA C 55.83 0.3 1 - 366 72 PHE CB C 34.83 0.3 1 - 367 72 PHE N N 120.78 0.2 1 - 368 73 CYS H H 6.93 0.02 1 - 369 73 CYS HA H 4.69 0.02 1 - 370 73 CYS C C 172.35 0.3 1 - 371 73 CYS CA C 57.43 0.3 1 - 372 73 CYS CB C 27.03 0.3 1 - 373 73 CYS N N 114.98 0.2 1 - 374 74 PHE H H 7.13 0.02 1 - 375 74 PHE HA H 4.76 0.02 1 - 377 74 PHE CA C 58.23 0.3 1 - 378 74 PHE CB C 38.13 0.3 1 - 379 74 PHE N N 117.58 0.2 1 - 380 75 ALA H H 7.07 0.02 1 - 381 75 ALA HA H 4.01 0.02 1 - 386 76 LYS H H 8.31 0.02 1 - 387 76 LYS CA C 56.13 0.3 1 - 388 76 LYS CB C 32.43 0.3 1 - 390 78 PRO CA C 61.93 0.3 1 - 391 78 PRO CB C 31.93 0.3 1 - 392 79 ARG H H 8.79 0.02 1 - 393 79 ARG CA C 58.33 0.3 1 - 394 79 ARG CB C 29.83 0.3 1 - 395 79 ARG N N 118.78 0.2 1 - 396 80 HIS H H 7.99 0.02 1 - 397 80 HIS C C 174.55 0.3 1 - 398 80 HIS CA C 57.03 0.3 1 - 399 80 HIS CB C 30.43 0.3 1 - 400 80 HIS N N 111.28 0.2 1 - 401 81 ILE H H 6.62 0.02 1 - 402 81 ILE HA H 3.97 0.02 1 - 403 81 ILE C C 173.75 0.3 1 - 404 81 ILE CA C 60.33 0.3 1 - 405 81 ILE CB C 39.13 0.3 1 - 406 81 ILE N N 122.38 0.2 1 - 407 82 ALA H H 8.09 0.02 1 - 408 82 ALA HA H 3.90 0.02 1 - 409 82 ALA C C 175.35 0.3 1 - 410 82 ALA CA C 53.73 0.3 1 - 411 82 ALA CB C 17.63 0.3 1 - 412 82 ALA N N 129.68 0.2 1 - 413 83 ASP H H 8.26 0.02 1 - 414 83 ASP HA H 3.95 0.02 1 - 415 83 ASP C C 176.45 0.3 1 - 416 83 ASP CA C 51.33 0.3 1 - 417 83 ASP CB C 40.13 0.3 1 - 418 83 ASP N N 121.98 0.2 1 - 419 84 PHE H H 9.08 0.02 1 - 420 84 PHE HA H 3.88 0.02 1 - 421 84 PHE C C 174.85 0.3 1 - 422 84 PHE CA C 60.93 0.3 1 - 423 84 PHE CB C 40.13 0.3 1 - 424 84 PHE N N 127.38 0.2 1 - 425 85 PHE H H 6.61 0.02 1 - 426 85 PHE HA H 3.52 0.02 1 - 428 85 PHE CA C 58.53 0.3 1 - 429 85 PHE CB C 36.13 0.3 1 - 430 85 PHE N N 113.58 0.2 1 - 431 86 LYS H H 6.80 0.02 1 - 432 86 LYS HA H 3.98 0.02 1 - 433 86 LYS C C 179.05 0.3 1 - 434 86 LYS CA C 58.53 0.3 1 - 435 86 LYS CB C 33.63 0.3 1 - 436 86 LYS N N 111.68 0.2 1 - 437 87 SER H H 8.03 0.02 1 - 438 87 SER HA H 4.25 0.02 1 - 439 87 SER CA C 62.03 0.3 1 - 440 87 SER CB C 63.53 0.3 1 - 441 87 SER N N 113.78 0.2 1 - 442 88 THR H H 6.85 0.02 1 - 444 88 THR CA C 62.03 0.3 1 - 445 88 THR CB C 69.83 0.3 1 - 447 89 GLN H H 7.42 0.02 1 - 448 89 GLN HA H 4.27 0.02 1 - 450 89 GLN CA C 54.63 0.3 1 - 451 89 GLN CB C 25.63 0.3 1 - 452 89 GLN N N 121.08 0.2 1 - 453 90 PRO CA C 64.03 0.3 1 - 455 91 ASP H H 8.77 0.02 1 - 456 91 ASP CA C 58.63 0.3 1 - 457 91 ASP CB C 40.53 0.3 1 - 458 91 ASP N N 125.18 0.2 1 - 459 92 GLY H H 8.68 0.02 1 - 460 92 GLY HA2 H 4.80 0.02 2 - 461 92 GLY HA3 H 3.46 0.02 2 - 462 92 GLY C C 173.95 0.3 1 - 463 92 GLY CA C 45.03 0.3 1 - 464 92 GLY N N 101.88 0.2 1 - 465 93 TYR H H 7.98 0.02 1 - 466 93 TYR HA H 5.46 0.02 1 - 467 93 TYR C C 174.05 0.3 1 - 468 93 TYR CA C 55.73 0.3 1 - 469 93 TYR CB C 39.93 0.3 1 - 470 93 TYR N N 111.98 0.2 1 - 471 94 SER H H 9.71 0.02 1 - 472 94 SER HA H 5.28 0.02 1 - 473 94 SER C C 175.25 0.3 1 - 474 94 SER CA C 56.73 0.3 1 - 475 94 SER CB C 65.83 0.3 1 - 476 94 SER N N 115.28 0.2 1 - 477 95 GLN H H 8.62 0.02 1 - 478 95 GLN HA H 4.79 0.02 1 - 479 95 GLN C C 172.55 0.3 1 - 480 95 GLN CA C 56.83 0.3 1 - 481 95 GLN CB C 31.23 0.3 1 - 482 95 GLN N N 122.28 0.2 1 - 483 96 ASP H H 8.59 0.02 1 - 484 96 ASP HA H 5.96 0.02 1 - 485 96 ASP C C 175.55 0.3 1 - 486 96 ASP CA C 53.03 0.3 1 - 487 96 ASP CB C 42.03 0.3 1 - 488 96 ASP N N 132.38 0.2 1 - 489 97 ARG H H 9.86 0.02 1 - 490 97 ARG HA H 5.55 0.02 1 - 491 97 ARG C C 172.75 0.3 1 - 492 97 ARG CA C 55.13 0.3 1 - 493 97 ARG CB C 34.33 0.3 1 - 494 97 ARG N N 119.28 0.2 1 - 495 98 ILE H H 8.10 0.02 1 - 496 98 ILE HA H 4.98 0.02 1 - 497 98 ILE C C 175.95 0.3 1 - 498 98 ILE CA C 59.03 0.3 1 - 499 98 ILE CB C 37.93 0.3 1 - 500 98 ILE N N 121.08 0.2 1 - 501 99 ILE H H 9.34 0.02 1 - 502 99 ILE HA H 4.38 0.02 1 - 503 99 ILE C C 175.05 0.3 1 - 504 99 ILE CA C 59.53 0.3 1 - 505 99 ILE CB C 38.03 0.3 1 - 506 99 ILE N N 129.98 0.2 1 - 507 100 SER H H 8.83 0.02 1 - 508 100 SER HA H 4.51 0.02 1 - 509 100 SER C C 173.55 0.3 1 - 510 100 SER CA C 57.43 0.3 1 - 511 100 SER CB C 64.03 0.3 1 - 512 100 SER N N 121.28 0.2 1 - 513 101 PHE H H 8.66 0.02 1 - 514 101 PHE HA H 4.53 0.02 1 - 519 102 ASP H H 7.32 0.02 1 - 520 102 ASP C C 174.65 0.3 1 - 521 102 ASP CA C 56.93 0.3 1 - 522 102 ASP CB C 40.03 0.3 1 - 523 102 ASP N N 124.48 0.2 1 - 524 104 ASP H H 8.70 0.02 1 - 525 104 ASP HA H 4.90 0.02 1 - 526 104 ASP C C 176.55 0.3 1 - 527 104 ASP CA C 54.33 0.3 1 - 528 104 ASP CB C 44.43 0.3 1 - 529 104 ASP N N 124.58 0.2 1 - 530 105 GLY H H 7.00 0.02 1 - 531 105 GLY HA2 H 3.69 0.02 1 - 532 105 GLY HA3 H 3.69 0.02 1 - 533 105 GLY C C 170.75 0.3 1 - 534 105 GLY CA C 43.83 0.3 1 - 535 105 GLY N N 107.58 0.2 1 - 536 106 GLN H H 8.06 0.02 1 - 537 106 GLN HA H 5.72 0.02 1 - 538 106 GLN C C 176.05 0.3 1 - 539 106 GLN CA C 53.23 0.3 1 - 540 106 GLN CB C 33.03 0.3 1 - 541 106 GLN N N 112.88 0.2 1 - 542 107 TYR H H 9.47 0.02 1 - 543 107 TYR HA H 5.70 0.02 1 - 544 107 TYR C C 173.95 0.3 1 - 545 107 TYR CA C 53.43 0.3 1 - 546 107 TYR CB C 39.53 0.3 1 - 547 107 TYR N N 118.58 0.2 1 - 548 108 ASP H H 9.23 0.02 1 - 549 108 ASP C C 176.15 0.3 1 - 550 108 ASP CA C 53.83 0.3 1 - 551 108 ASP CB C 41.73 0.3 1 - 552 108 ASP N N 124.68 0.2 1 - 553 109 VAL H H 9.36 0.02 1 - 554 109 VAL C C 175.75 0.3 1 - 555 109 VAL CA C 62.33 0.3 1 - 556 109 VAL CB C 33.63 0.3 1 - 557 109 VAL N N 128.58 0.2 1 - 558 110 LYS H H 8.82 0.02 1 - 559 110 LYS C C 175.15 0.3 1 - 560 110 LYS CA C 55.53 0.3 1 - 561 110 LYS CB C 34.83 0.3 1 - 562 110 LYS N N 128.98 0.2 1 - 563 111 ALA H H 7.89 0.02 1 - 564 111 ALA HA H 5.85 0.02 1 - 565 111 ALA C C 177.55 0.3 1 - 566 111 ALA CA C 51.23 0.3 1 - 567 111 ALA CB C 25.93 0.3 1 - 568 111 ALA N N 122.68 0.2 1 - 569 112 LYS H H 8.63 0.02 1 - 570 112 LYS HA H 4.86 0.02 1 - 571 112 LYS C C 174.95 0.3 1 - 572 112 LYS CA C 56.83 0.3 1 - 573 112 LYS CB C 36.03 0.3 1 - 574 112 LYS N N 120.98 0.2 1 - 575 113 VAL H H 8.80 0.02 1 - 576 113 VAL HA H 5.35 0.02 1 - 577 113 VAL C C 176.05 0.3 1 - 578 113 VAL CA C 61.73 0.3 1 - 579 113 VAL CB C 31.43 0.3 1 - 580 113 VAL N N 129.38 0.2 1 - 581 114 THR H H 8.84 0.02 1 - 582 114 THR HA H 4.84 0.02 1 - 583 114 THR C C 171.25 0.3 1 - 584 114 THR CA C 60.43 0.3 1 - 585 114 THR CB C 72.43 0.3 1 - 586 114 THR N N 116.28 0.2 1 - 587 115 TYR H H 7.62 0.02 1 - 588 115 TYR HA H 5.38 0.02 1 - 589 115 TYR C C 175.25 0.3 1 - 590 115 TYR CA C 57.23 0.3 1 - 591 115 TYR CB C 39.83 0.3 1 - 592 115 TYR N N 124.08 0.2 1 - 593 116 GLU H H 9.24 0.02 1 - 594 116 GLU C C 176.05 0.3 1 - 595 116 GLU CA C 54.53 0.3 1 - 597 116 GLU N N 127.28 0.2 1 - 598 117 ASN H H 9.55 0.02 1 - 599 117 ASN C C 176.05 0.3 1 - 600 117 ASN CA C 56.33 0.3 1 - 601 117 ASN CB C 41.63 0.3 1 - 602 117 ASN N N 135.98 0.2 1 - 603 118 GLY H H 6.50 0.02 1 - 604 118 GLY C C 172.15 0.3 1 - 605 118 GLY CA C 45.43 0.3 1 - 606 118 GLY N N 102.78 0.2 1 - 607 119 THR H H 7.02 0.02 1 - 608 119 THR HA H 4.32 0.02 1 - 610 119 THR CA C 61.93 0.3 1 - 611 119 THR CB C 71.73 0.3 1 - 612 119 THR N N 115.18 0.2 1 - 613 120 LEU H H 8.61 0.02 1 - 614 120 LEU C C 174.95 0.3 1 - 615 120 LEU CA C 52.33 0.3 1 - 616 120 LEU CB C 43.03 0.3 1 - 617 120 LEU N N 129.88 0.2 1 - 618 121 TYR H H 9.77 0.02 1 - 619 121 TYR HA H 5.32 0.02 1 - 620 121 TYR CA C 58.63 0.3 1 - 621 121 TYR CB C 42.63 0.3 1 - 622 121 TYR N N 126.18 0.2 1 - 623 122 ASN H H 8.92 0.02 1 - 624 122 ASN HA H 5.43 0.02 1 - 625 122 ASN C C 174.55 0.3 1 - 626 122 ASN CA C 52.33 0.3 1 - 627 122 ASN CB C 40.53 0.3 1 - 628 122 ASN N N 118.08 0.2 1 - 629 123 ARG H H 8.24 0.02 1 - 630 123 ARG C C 175.75 0.3 1 - 631 123 ARG CA C 56.83 0.3 1 - 632 123 ARG CB C 30.13 0.3 1 - 633 123 ARG N N 124.98 0.2 1 - 634 124 VAL H H 9.20 0.02 1 - 636 124 VAL CA C 60.53 0.3 1 - 637 124 VAL CB C 35.83 0.3 1 - 638 124 VAL N N 124.98 0.2 1 - 639 125 THR H H 9.42 0.02 1 - 640 125 THR C C 173.65 0.3 1 - 641 125 THR CA C 60.73 0.3 1 - 642 125 THR CB C 71.73 0.3 1 - 643 125 THR N N 120.78 0.2 1 - 644 126 VAL H H 8.58 0.02 1 - 645 126 VAL CA C 61.43 0.3 1 - 647 126 VAL N N 122.28 0.2 1 - 648 127 LYS H H 8.92 0.02 1 - 649 127 LYS HA H 5.42 0.02 1 - 650 127 LYS C C 176.85 0.3 1 - 651 127 LYS CA C 54.63 0.3 1 - 652 127 LYS CB C 34.43 0.3 1 - 653 127 LYS N N 129.38 0.2 1 - 654 128 GLY H H 10.55 0.02 1 - 655 128 GLY C C 172.55 0.3 1 - 656 128 GLY CA C 46.23 0.3 1 - 657 128 GLY N N 117.68 0.2 1 - 658 129 THR H H 9.08 0.02 1 - 659 129 THR HA H 5.26 0.02 1 - 660 129 THR C C 173.05 0.3 1 - 661 129 THR CA C 61.03 0.3 1 - 662 129 THR CB C 73.33 0.3 1 - 663 129 THR N N 119.18 0.2 1 - 664 130 GLY H H 8.82 0.02 1 - 665 130 GLY HA2 H 4.01 0.02 2 - 666 130 GLY HA3 H 3.76 0.02 2 - 667 130 GLY C C 175.35 0.3 1 - 668 130 GLY CA C 46.13 0.3 1 - 669 130 GLY N N 110.38 0.2 1 - 670 131 PHE H H 9.04 0.02 1 - 671 131 PHE HA H 4.44 0.02 1 - 676 132 LYS H H 9.48 0.02 1 - 677 132 LYS HA H 4.51 0.02 1 - 682 135 GLY H H 7.34 0.02 1 - 683 135 GLY HA2 H 4.34 0.02 2 - 684 135 GLY HA3 H 4.01 0.02 2 - 685 135 GLY C C 174.05 0.3 1 - 686 135 GLY CA C 44.83 0.3 1 - 687 135 GLY N N 105.88 0.2 1 - 688 136 ASN H H 9.00 0.02 1 - 689 136 ASN HA H 4.18 0.02 1 - 690 136 ASN C C 175.25 0.3 1 - 691 136 ASN CA C 56.33 0.3 1 - 692 136 ASN CB C 38.13 0.3 1 - 693 136 ASN N N 113.48 0.2 1 - 694 137 ILE H H 7.07 0.02 1 - 695 137 ILE HA H 3.64 0.02 1 - 696 137 ILE C C 176.15 0.3 1 - 697 137 ILE CA C 64.63 0.3 1 - 699 137 ILE N N 117.68 0.2 1 - 700 138 LEU H H 9.40 0.02 1 - 701 138 LEU C C 179.65 0.3 1 - 702 138 LEU CA C 57.13 0.3 1 - 703 138 LEU CB C 39.13 0.3 1 - 704 138 LEU N N 119.18 0.2 1 - 705 139 GLY H H 7.23 0.02 1 - 706 139 GLY HA2 H 4.15 0.02 2 - 707 139 GLY HA3 H 3.71 0.02 2 - 711 140 MET H H 7.63 0.02 1 - 712 140 MET HA H 3.98 0.02 1 - 713 140 MET C C 176.05 0.3 1 - 714 140 MET CA C 55.23 0.3 1 - 715 140 MET CB C 27.73 0.3 1 - 716 140 MET N N 114.88 0.2 1 - 717 142 VAL H H 6.63 0.02 1 - 718 142 VAL HA H 4.22 0.02 1 - 719 142 VAL C C 175.45 0.3 1 - 720 142 VAL CA C 63.03 0.3 1 - 721 142 VAL CB C 31.73 0.3 1 - 722 142 VAL N N 118.38 0.2 1 - 723 143 LEU H H 8.17 0.02 1 - 724 143 LEU C C 177.15 0.3 1 - 725 143 LEU CA C 56.23 0.3 1 - 726 143 LEU CB C 41.23 0.3 1 - 727 143 LEU N N 127.38 0.2 1 - 728 144 TYR H H 8.53 0.02 1 - 729 144 TYR C C 172.95 0.3 1 - 730 144 TYR CA C 57.13 0.3 1 - 731 144 TYR CB C 36.93 0.3 1 - 732 144 TYR N N 124.38 0.2 1 - 733 145 HIS H H 8.03 0.02 1 - 738 146 SER H H 6.97 0.02 1 - 740 146 SER CA C 55.13 0.3 1 - 741 146 SER CB C 65.53 0.3 1 - 743 148 PRO CA C 63.23 0.3 1 - 744 148 PRO CB C 32.63 0.3 1 - 745 149 HIS H H 8.66 0.02 1 - 746 149 HIS HA H 5.16 0.02 1 - 747 149 HIS C C 172.35 0.3 1 - 748 149 HIS CA C 58.03 0.3 1 - 749 149 HIS CB C 34.33 0.3 1 - 750 149 HIS N N 116.88 0.2 1 - 751 150 ALA H H 8.30 0.02 1 - 752 150 ALA HA H 5.52 0.02 1 - 753 150 ALA C C 175.15 0.3 1 - 754 150 ALA CA C 51.23 0.3 1 - 755 150 ALA CB C 21.13 0.3 1 - 756 150 ALA N N 119.28 0.2 1 - 757 151 VAL H H 9.41 0.02 1 - 758 151 VAL C C 175.85 0.3 1 - 759 151 VAL CA C 61.53 0.3 1 - 760 151 VAL CB C 34.63 0.3 1 - 761 151 VAL N N 121.58 0.2 1 - 762 152 TYR H H 7.78 0.02 1 - 763 152 TYR C C 173.65 0.3 1 - 764 152 TYR CA C 55.93 0.3 1 - 765 152 TYR CB C 36.83 0.3 1 - 766 152 TYR N N 123.48 0.2 1 - 767 153 ILE H H 8.56 0.02 1 - 768 153 ILE HA H 5.46 0.02 1 - 770 153 ILE CA C 60.43 0.3 1 - 771 153 ILE CB C 35.33 0.3 1 - 773 154 LEU H H 8.95 0.02 1 - 774 154 LEU C C 173.75 0.3 1 - 775 154 LEU CA C 51.53 0.3 1 - 776 154 LEU CB C 42.23 0.3 1 - 777 154 LEU N N 125.78 0.2 1 - 778 155 PRO CA C 63.63 0.3 1 - 779 155 PRO CB C 32.33 0.3 1 - 780 156 ASP H H 8.76 0.02 1 - 781 156 ASP C C 175.65 0.3 1 - 782 156 ASP CA C 52.43 0.3 1 - 783 156 ASP CB C 41.23 0.3 1 - 784 156 ASP N N 124.48 0.2 1 - 785 157 ARG H H 8.19 0.02 1 - 786 157 ARG C C 179.25 0.3 1 - 787 157 ARG CA C 59.03 0.3 1 - 788 157 ARG CB C 29.43 0.3 1 - 789 157 ARG N N 123.58 0.2 1 - 790 158 LYS H H 8.32 0.02 1 - 791 158 LYS C C 177.75 0.3 1 - 792 158 LYS CA C 59.23 0.3 1 - 794 158 LYS N N 119.28 0.2 1 - 795 159 ASN H H 7.53 0.02 1 - 796 159 ASN HA H 4.89 0.02 1 - 797 159 ASN C C 175.05 0.3 1 - 798 159 ASN CA C 53.23 0.3 1 - 800 159 ASN N N 113.58 0.2 1 - 801 160 GLY H H 8.00 0.02 1 - 802 160 GLY HA2 H 4.50 0.02 2 - 803 160 GLY HA3 H 4.16 0.02 2 - 804 160 GLY C C 175.15 0.3 1 - 805 160 GLY CA C 47.33 0.3 1 - 806 160 GLY N N 110.18 0.2 1 - 807 161 GLY H H 8.03 0.02 1 - 808 161 GLY HA2 H 4.21 0.02 2 - 809 161 GLY HA3 H 3.78 0.02 2 - 810 161 GLY C C 170.45 0.3 1 - 811 161 GLY CA C 46.13 0.3 1 - 812 161 GLY N N 104.08 0.2 1 - 813 162 MET H H 7.91 0.02 1 - 814 162 MET HA H 4.98 0.02 1 - 815 162 MET C C 173.65 0.3 1 - 816 162 MET CA C 51.63 0.3 1 - 817 162 MET CB C 32.13 0.3 1 - 818 162 MET N N 115.88 0.2 1 - 819 163 LYS H H 9.26 0.02 1 - 820 163 LYS C C 173.45 0.3 1 - 821 163 LYS CA C 55.63 0.3 1 - 822 163 LYS CB C 34.63 0.3 1 - 823 163 LYS N N 125.48 0.2 1 - 824 164 ILE H H 8.84 0.02 1 - 825 164 ILE C C 174.55 0.3 1 - 826 164 ILE CA C 60.63 0.3 1 - 827 164 ILE CB C 41.23 0.3 1 - 828 164 ILE N N 129.38 0.2 1 - 829 165 GLU H H 7.80 0.02 1 - 830 165 GLU C C 176.15 0.3 1 - 831 165 GLU CA C 54.43 0.3 1 - 832 165 GLU CB C 34.63 0.3 1 - 833 165 GLU N N 125.78 0.2 1 - 834 166 TYR H H 8.48 0.02 1 - 835 166 TYR HA H 4.58 0.02 1 - 836 166 TYR C C 171.15 0.3 1 - 837 166 TYR CA C 57.33 0.3 1 - 838 166 TYR CB C 40.13 0.3 1 - 839 166 TYR N N 115.28 0.2 1 - 840 167 ASN H H 8.70 0.02 1 - 841 167 ASN C C 174.65 0.3 1 - 842 167 ASN CA C 51.63 0.3 1 - 843 167 ASN CB C 42.63 0.3 1 - 844 167 ASN N N 115.98 0.2 1 - 845 168 LYS H H 8.73 0.02 1 - 847 168 LYS CA C 56.23 0.3 1 - 848 168 LYS CB C 33.63 0.3 1 - 849 168 LYS N N 121.68 0.2 1 - 850 169 ALA H H 10.44 0.02 1 - 855 170 PHE H H 7.82 0.02 1 - 856 170 PHE CA C 58.63 0.3 1 - 857 170 PHE CB C 41.33 0.3 1 - 858 170 PHE N N 117.38 0.2 1 - 859 172 VAL H H 7.38 0.02 1 - 860 172 VAL HA H 4.81 0.02 1 - 865 173 MET H H 8.60 0.02 1 - 866 173 MET HA H 4.10 0.02 1 - 867 173 MET C C 176.55 0.3 1 - 868 173 MET CA C 58.03 0.3 1 - 870 173 MET N N 124.78 0.2 1 - 871 175 GLY H H 7.91 0.02 1 - 872 175 GLY HA2 H 4.48 0.02 2 - 873 175 GLY HA3 H 3.80 0.02 2 - 874 175 GLY C C 173.45 0.3 1 - 875 175 GLY CA C 45.03 0.3 1 - 876 175 GLY N N 108.98 0.2 1 - 877 176 GLY H H 7.65 0.02 1 - 878 176 GLY HA2 H 3.92 0.02 1 - 879 176 GLY HA3 H 3.92 0.02 1 - 880 176 GLY C C 173.35 0.3 1 - 881 176 GLY CA C 44.43 0.3 1 - 882 176 GLY N N 107.48 0.2 1 - 883 177 HIS H H 8.23 0.02 1 - 884 177 HIS HA H 5.81 0.02 1 - 885 177 HIS C C 175.05 0.3 1 - 886 177 HIS CA C 56.93 0.3 1 - 887 177 HIS CB C 34.93 0.3 1 - 888 177 HIS N N 115.68 0.2 1 - 889 178 GLN H H 9.41 0.02 1 - 890 178 GLN HA H 4.76 0.02 1 - 891 178 GLN C C 174.05 0.3 1 - 892 178 GLN CA C 52.93 0.3 1 - 893 178 GLN CB C 31.13 0.3 1 - 894 178 GLN N N 122.28 0.2 1 - 895 179 MET H H 9.14 0.02 1 - 896 179 MET HA H 5.40 0.02 1 - 897 179 MET C C 178.25 0.3 1 - 898 179 MET CA C 53.43 0.3 1 - 899 179 MET CB C 30.03 0.3 1 - 900 179 MET N N 126.08 0.2 1 - 901 180 ALA H H 8.96 0.02 1 - 902 180 ALA C C 176.65 0.3 1 - 903 180 ALA CA C 51.23 0.3 1 - 904 180 ALA CB C 22.83 0.3 1 - 905 180 ALA N N 125.68 0.2 1 - 906 181 ARG H H 9.51 0.02 1 - 907 181 ARG C C 174.95 0.3 1 - 908 181 ARG CA C 54.83 0.3 1 - 909 181 ARG CB C 28.73 0.3 1 - 910 181 ARG N N 127.58 0.2 1 - 911 182 HIS H H 9.13 0.02 1 - 912 182 HIS HA H 4.40 0.02 1 - 913 182 HIS C C 173.15 0.3 1 - 914 182 HIS CA C 56.83 0.3 1 - 915 182 HIS CB C 28.93 0.3 1 - 916 182 HIS N N 123.18 0.2 1 - 917 183 ALA H H 8.12 0.02 1 - 918 183 ALA HA H 4.89 0.02 1 - 920 183 ALA CA C 51.73 0.3 1 - 921 183 ALA CB C 19.53 0.3 1 - 922 183 ALA N N 129.18 0.2 1 - 923 184 GLN H H 9.03 0.02 1 - 924 184 GLN HA H 5.52 0.02 1 - 925 184 GLN C C 173.45 0.3 1 - 926 184 GLN CA C 53.83 0.3 1 - 927 184 GLN CB C 33.33 0.3 1 - 928 184 GLN N N 126.28 0.2 1 - 929 185 PHE H H 9.51 0.02 1 - 930 185 PHE CA C 57.93 0.3 1 - 931 185 PHE CB C 43.63 0.3 1 - 932 185 PHE N N 128.18 0.2 1 - 933 186 ASN H H 8.58 0.02 1 - 934 186 ASN HA H 5.82 0.02 1 - 936 186 ASN CA C 51.73 0.3 1 - 937 186 ASN CB C 41.83 0.3 1 - 939 187 LYS H H 7.86 0.02 1 - 940 187 LYS C C 172.35 0.3 1 - 941 187 LYS CA C 54.13 0.3 1 - 942 187 LYS CB C 36.03 0.3 1 - 943 187 LYS N N 120.08 0.2 1 - 944 188 PRO CA C 63.83 0.3 1 - 946 189 LEU H H 8.78 0.02 1 - 947 189 LEU C C 178.35 0.3 1 - 948 189 LEU CA C 55.83 0.3 1 - 949 189 LEU CB C 41.63 0.3 1 - 950 189 LEU N N 122.78 0.2 1 - 951 190 GLY H H 9.04 0.02 1 - 952 190 GLY HA2 H 4.28 0.02 2 - 953 190 GLY HA3 H 3.67 0.02 2 - 954 190 GLY C C 172.85 0.3 1 - 955 190 GLY CA C 45.53 0.3 1 - 956 190 GLY N N 111.48 0.2 1 - 957 191 ALA H H 9.35 0.02 1 - 958 191 ALA HA H 4.37 0.02 1 - 963 192 TRP H H 8.37 0.02 1 - 964 192 TRP C C 174.65 0.3 1 - 965 192 TRP CA C 57.83 0.3 1 - 966 192 TRP CB C 30.03 0.3 1 - 967 192 TRP N N 122.28 0.2 1 - 968 194 GLU H H 7.96 0.02 1 - 969 194 GLU HA H 4.76 0.02 1 - 974 197 PRO CA C 62.43 0.3 1 - 975 197 PRO CB C 32.23 0.3 1 - 976 198 LEU H H 7.72 0.02 1 - 977 198 LEU C C 177.05 0.3 1 - 978 198 LEU CA C 54.93 0.3 1 - 979 198 LEU CB C 42.23 0.3 1 - 980 198 LEU N N 118.48 0.2 1 - 981 199 TYR H H 8.67 0.02 1 - 982 199 TYR C C 174.35 0.3 1 - 983 199 TYR CA C 56.83 0.3 1 - 984 199 TYR CB C 38.53 0.3 1 - 985 199 TYR N N 121.38 0.2 1 - 986 200 HIS H H 8.38 0.02 1 - 987 200 HIS C C 171.85 0.3 1 - 988 200 HIS CA C 55.73 0.3 1 - 989 200 HIS CB C 28.33 0.3 1 - 990 200 HIS N N 124.78 0.2 1 - 991 201 HIS H H 7.11 0.02 1 - 992 201 HIS C C 175.75 0.3 1 - 993 201 HIS CA C 52.43 0.3 1 - 994 201 HIS CB C 35.03 0.3 1 - 995 201 HIS N N 115.38 0.2 1 - 996 202 LEU H H 8.57 0.02 1 - 997 202 LEU C C 176.85 0.3 1 - 998 202 LEU CA C 53.73 0.3 1 - 999 202 LEU CB C 43.13 0.3 1 - 1000 202 LEU N N 115.98 0.2 1 - 1001 203 THR H H 9.17 0.02 1 - 1002 203 THR HA H 4.79 0.02 1 - 1003 203 THR C C 173.45 0.3 1 - 1004 203 THR CA C 60.13 0.3 1 - 1005 203 THR CB C 70.93 0.3 1 - 1006 203 THR N N 113.28 0.2 1 - 1007 204 VAL H H 8.21 0.02 1 - 1008 204 VAL C C 173.65 0.3 1 - 1009 204 VAL CA C 62.13 0.3 1 - 1010 204 VAL CB C 34.93 0.3 1 - 1011 204 VAL N N 119.58 0.2 1 - 1012 205 TRP H H 8.67 0.02 1 - 1013 205 TRP C C 175.35 0.3 1 - 1014 205 TRP CA C 57.93 0.3 1 - 1015 205 TRP CB C 34.53 0.3 1 - 1016 205 TRP N N 127.38 0.2 1 - 1017 206 THR H H 8.82 0.02 1 - 1018 206 THR HA H 5.08 0.02 1 - 1020 206 THR CA C 62.73 0.3 1 - 1021 206 THR CB C 70.73 0.3 1 - 1022 206 THR N N 123.88 0.2 1 - 1023 207 SER H H 9.33 0.02 1 - 1024 207 SER HA H 4.62 0.02 1 - 1025 207 SER C C 173.55 0.3 1 - 1026 207 SER CA C 57.03 0.3 1 - 1028 207 SER N N 121.78 0.2 1 - 1029 208 PHE H H 8.84 0.02 1 - 1030 208 PHE CA C 55.33 0.3 1 - 1031 208 PHE CB C 40.63 0.3 1 - 1032 208 PHE N N 128.88 0.2 1 - 1033 209 GLY H H 8.77 0.02 1 - 1034 209 GLY HA2 H 3.86 0.02 2 - 1035 209 GLY HA3 H 4.69 0.02 2 - 1036 209 GLY C C 173.75 0.3 1 - 1037 209 GLY CA C 45.53 0.3 1 - 1038 209 GLY N N 109.38 0.2 1 - 1039 210 LYS H H 8.08 0.02 1 - 1040 210 LYS HA H 4.74 0.02 1 - 1042 210 LYS CA C 53.53 0.3 1 - 1043 210 LYS CB C 36.13 0.3 1 - 1045 211 ASP H H 12.68 0.02 1 - 1046 211 ASP C C 176.45 0.3 1 - 1047 211 ASP CA C 51.23 0.3 1 - 1048 211 ASP CB C 41.43 0.3 1 - 1049 211 ASP N N 128.38 0.2 1 - 1050 212 PRO CA C 64.23 0.3 1 - 1051 212 PRO CB C 31.83 0.3 1 - 1052 213 ASP H H 7.89 0.02 1 - 1053 213 ASP HA H 4.71 0.02 1 - 1054 213 ASP C C 174.75 0.3 1 - 1055 213 ASP CA C 54.73 0.3 1 - 1056 213 ASP CB C 41.53 0.3 1 - 1057 213 ASP N N 116.68 0.2 1 - 1058 214 ASP H H 7.46 0.02 1 - 1059 214 ASP HA H 4.79 0.02 1 - 1060 214 ASP C C 174.45 0.3 1 - 1061 214 ASP CA C 52.93 0.3 1 - 1062 214 ASP CB C 41.43 0.3 1 - 1063 214 ASP N N 120.38 0.2 1 - 1064 215 ASP H H 8.52 0.02 1 - 1065 215 ASP HA H 4.88 0.02 1 - 1066 215 ASP C C 176.35 0.3 1 - 1067 215 ASP CA C 53.43 0.3 1 - 1068 215 ASP CB C 41.23 0.3 1 - 1069 215 ASP N N 124.48 0.2 1 - 1070 216 GLU H H 8.66 0.02 1 - 1071 216 GLU HA H 4.51 0.02 1 - 1072 216 GLU C C 177.35 0.3 1 - 1073 216 GLU CA C 58.03 0.3 1 - 1074 216 GLU CB C 32.73 0.3 1 - 1075 216 GLU N N 118.78 0.2 1 - 1076 217 THR H H 8.75 0.02 1 - 1077 217 THR HA H 4.52 0.02 1 - 1078 217 THR C C 175.55 0.3 1 - 1079 217 THR CA C 62.03 0.3 1 - 1080 217 THR CB C 72.13 0.3 1 - 1081 217 THR N N 112.18 0.2 1 - 1082 218 ASP H H 9.59 0.02 1 - 1083 218 ASP HA H 5.06 0.02 1 - 1084 218 ASP C C 174.75 0.3 1 - 1085 218 ASP CA C 54.63 0.3 1 - 1086 218 ASP CB C 40.73 0.3 1 - 1087 218 ASP N N 125.98 0.2 1 - 1088 219 HIS H H 7.81 0.02 1 - 1089 219 HIS HA H 5.48 0.02 1 - 1090 219 HIS C C 169.05 0.3 1 - 1091 219 HIS CA C 55.63 0.3 1 - 1092 219 HIS CB C 32.63 0.3 1 - 1093 219 HIS N N 123.38 0.2 1 - 1094 220 LEU H H 7.99 0.02 1 - 1095 220 LEU C C 176.25 0.3 1 - 1096 220 LEU CA C 53.53 0.3 1 - 1097 220 LEU CB C 45.63 0.3 1 - 1098 220 LEU N N 119.48 0.2 1 - 1099 221 THR H H 7.54 0.02 1 - 1100 221 THR HA H 5.52 0.02 1 - 1101 221 THR C C 173.45 0.3 1 - 1102 221 THR CA C 59.73 0.3 1 - 1103 221 THR CB C 69.63 0.3 1 - 1104 221 THR N N 116.98 0.2 1 - 1105 222 ILE H H 8.65 0.02 1 - 1106 222 ILE C C 177.35 0.3 1 - 1107 222 ILE CA C 59.53 0.3 1 - 1108 222 ILE CB C 43.53 0.3 1 - 1109 222 ILE N N 111.88 0.2 1 - 1110 223 VAL H H 8.06 0.02 1 - 1111 223 VAL HA H 4.84 0.02 1 - 1112 223 VAL C C 174.35 0.3 1 - 1113 223 VAL CA C 64.03 0.3 1 - 1114 223 VAL CB C 33.93 0.3 1 - 1115 223 VAL N N 122.08 0.2 1 - 1116 224 GLU H H 9.75 0.02 1 - 1117 224 GLU C C 172.25 0.3 1 - 1118 224 GLU CA C 54.13 0.3 1 - 1119 224 GLU CB C 35.73 0.3 1 - 1120 224 GLU N N 129.78 0.2 1 - 1121 225 VAL H H 9.73 0.02 1 - 1122 225 VAL C C 176.05 0.3 1 - 1123 225 VAL CA C 61.03 0.3 1 - 1124 225 VAL CB C 35.13 0.3 1 - 1125 225 VAL N N 126.88 0.2 1 - 1126 226 ILE H H 9.74 0.02 1 - 1127 226 ILE C C 174.85 0.3 1 - 1128 226 ILE CA C 60.33 0.3 1 - 1129 226 ILE CB C 40.03 0.3 1 - 1130 226 ILE N N 128.88 0.2 1 - 1131 227 LYS H H 8.13 0.02 1 - 1132 227 LYS C C 174.35 0.3 1 - 1133 227 LYS CA C 55.03 0.3 1 - 1134 227 LYS CB C 36.33 0.3 1 - 1135 227 LYS N N 123.78 0.2 1 - 1136 228 ALA H H 7.82 0.02 1 - 1137 228 ALA HA H 4.80 0.02 1 - 1138 228 ALA C C 176.85 0.3 1 - 1139 228 ALA CA C 51.33 0.3 1 - 1140 228 ALA CB C 17.73 0.3 1 - 1141 228 ALA N N 121.28 0.2 1 - 1142 229 VAL H H 8.92 0.02 1 - 1143 229 VAL HA H 3.90 0.02 1 - 1144 229 VAL C C 174.05 0.3 1 - 1145 229 VAL CA C 61.63 0.3 1 - 1146 229 VAL CB C 35.03 0.3 1 - 1147 229 VAL N N 122.88 0.2 1 - 1148 230 ASP H H 8.16 0.02 1 - 1149 230 ASP HA H 4.39 0.02 1 - 1150 230 ASP C C 177.75 0.3 1 - 1151 230 ASP CA C 52.73 0.3 1 - 1152 230 ASP CB C 41.73 0.3 1 - 1153 230 ASP N N 123.28 0.2 1 - 1154 231 LEU H H 9.12 0.02 1 - 1155 231 LEU C C 178.25 0.3 1 - 1156 231 LEU CA C 56.83 0.3 1 - 1157 231 LEU CB C 38.53 0.3 1 - 1158 231 LEU N N 130.28 0.2 1 - 1159 232 GLU H H 8.55 0.02 1 - 1160 232 GLU HA H 4.20 0.02 1 - 1161 232 GLU C C 179.95 0.3 1 - 1162 232 GLU CA C 58.63 0.3 1 - 1163 232 GLU CB C 28.63 0.3 1 - 1164 232 GLU N N 118.38 0.2 1 - 1165 233 THR H H 8.21 0.02 1 - 1166 233 THR HA H 4.17 0.02 1 - 1167 233 THR C C 175.55 0.3 1 - 1168 233 THR CA C 64.13 0.3 1 - 1169 233 THR CB C 70.43 0.3 1 - 1170 233 THR N N 108.68 0.2 1 - 1171 234 TYR H H 7.73 0.02 1 - 1172 234 TYR HA H 4.49 0.02 1 - 1177 235 ARG H H 6.57 0.02 1 - 1178 235 ARG HA H 3.27 0.02 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr1663.str.corr b/train_model/shifts/bmr1663.str.corr deleted file mode 100644 index 59afeb6..0000000 --- a/train_model/shifts/bmr1663.str.corr +++ /dev/null @@ -1,1265 +0,0 @@ -data_1663 - -#Corrected using PDB structure: 1GPR_ -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 7 Q HA 4.51 5.91 -# 9 E HA 4.28 3.53 -#102 E HA 3.43 4.24 -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -# 56 V N 122.31 112.08 -# 57 R N 103.91 122.49 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#0.00 N/A N/A N/A 0.31 0.05 -# -#bmr1663.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr1663.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A +0.31 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 N/A N/A N/A +/-0.33 +/-0.06 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.798 N/A N/A N/A 0.844 0.624 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.157 N/A N/A N/A 2.014 0.388 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Polypeptide Backbone Resonance Assignments and Secondary Structure of Bacillus -subtilis Enzyme III(glc) Determined by Two-Dimensional and Three-Dimensional -Heteronuclear NMR Spectroscopy -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Fairbrother Wayne J. . - 2 Cavanagh John . . - 3 Dyson H. Jane . - 4 Palmer Arthur G. . - 5 Sutrina Sarah L. . - 6 Reizer Jonathan . . - 7 Saier MIlton H. Jr - 8 Wright Peter E. . - - stop_ - - _BMRB_accession_number 1663 - _BMRB_flat_file_name bmr1663.str - _Entry_type revision - _Submission_date 1995-07-31 - _Accession_date 1996-04-13 - _Entry_origination BMRB - _NMR_STAR_version 2.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 652 - '15N chemical shifts' 149 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' - 1996-04-13 revision BMRB 'Link to the Protein Data Bank added' - 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' - 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full -; - Fairbrother, Wayne J., Cavanagh, John, Dyson, H. Jane, - Palmer, Arthur G., III, Sutrina, Sarah L., Reizer, Jonathan, - Saier, MIlton H. Jr., Wright, Peter E., - "Polypeptide Backbone Resonance Assignments and Secondary Structure of - Bacillus subtilis Enzyme III(glc) Determined by Two-Dimensional and - Three-Dimensional Heteronuclear NMR Spectroscopy," - Biochemistry 30, 6896-6907 (1991). -; - _Citation_title -; -Polypeptide Backbone Resonance Assignments and Secondary Structure of Bacillus -subtilis Enzyme III(glc) Determined by Two-Dimensional and Three-Dimensional -Heteronuclear NMR Spectroscopy -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Fairbrother Wayne J. . - 2 Cavanagh John . . - 3 Dyson H. Jane . - 4 Palmer Arthur G. . - 5 Sutrina Sarah L. . - 6 Reizer Jonathan . . - 7 Saier MIlton H. Jr - 8 Wright Peter E. . - - stop_ - - _Journal_abbreviation Biochemistry - _Journal_volume 30 - _Page_first 6896 - _Page_last 6907 - _Year 1991 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_glucose_permease - _Saveframe_category molecular_system - - _Mol_system_name 'glucose permease' - _Abbreviation_common ? - - loop_ - _Mol_system_component_name - _Mol_label - - 'glucose permease' $glucose_permease - - stop_ - - _System_physical_state ? - _System_oligomer_state ? - _System_paramagnetic ? - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1AX3 "Solution Nmr Structure Of B. Subtilis Iiaglc, 16 Structures" . - PDB 1GPR "Glucose Permease (Domain Iia) (E.C.2.7.1.69)" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_glucose_permease - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common 'glucose permease' - _Name_variant 'enzyme IIIglc' - _Abbreviation_common ? - _Enzyme_commission_number 2.7.1.69 - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 162 - _Mol_residue_sequence -; -MIAEPLQNEIGEEVFVSPIT -GEIHPITDVPDQVFSGKMMG -DGFAILPSEGIVVSPVRGKI -LNVFPTKHAIGLQSDGGREI -LIHFGIDTVSLKGEGFTSFV -SEGDRVEPGQKLLEVDLDAV -KPNVPSLMTPIVFTNLAEGE -TVSIKASGSVNREQEDIVKI -EK -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 ILE 3 ALA 4 GLU 5 PRO - 6 LEU 7 GLN 8 ASN 9 GLU 10 ILE - 11 GLY 12 GLU 13 GLU 14 VAL 15 PHE - 16 VAL 17 SER 18 PRO 19 ILE 20 THR - 21 GLY 22 GLU 23 ILE 24 HIS 25 PRO - 26 ILE 27 THR 28 ASP 29 VAL 30 PRO - 31 ASP 32 GLN 33 VAL 34 PHE 35 SER - 36 GLY 37 LYS 38 MET 39 MET 40 GLY - 41 ASP 42 GLY 43 PHE 44 ALA 45 ILE - 46 LEU 47 PRO 48 SER 49 GLU 50 GLY - 51 ILE 52 VAL 53 VAL 54 SER 55 PRO - 56 VAL 57 ARG 58 GLY 59 LYS 60 ILE - 61 LEU 62 ASN 63 VAL 64 PHE 65 PRO - 66 THR 67 LYS 68 HIS 69 ALA 70 ILE - 71 GLY 72 LEU 73 GLN 74 SER 75 ASP - 76 GLY 77 GLY 78 ARG 79 GLU 80 ILE - 81 LEU 82 ILE 83 HIS 84 PHE 85 GLY - 86 ILE 87 ASP 88 THR 89 VAL 90 SER - 91 LEU 92 LYS 93 GLY 94 GLU 95 GLY - 96 PHE 97 THR 98 SER 99 PHE 100 VAL - 101 SER 102 GLU 103 GLY 104 ASP 105 ARG - 106 VAL 107 GLU 108 PRO 109 GLY 110 GLN - 111 LYS 112 LEU 113 LEU 114 GLU 115 VAL - 116 ASP 117 LEU 118 ASP 119 ALA 120 VAL - 121 LYS 122 PRO 123 ASN 124 VAL 125 PRO - 126 SER 127 LEU 128 MET 129 THR 130 PRO - 131 ILE 132 VAL 133 PHE 134 THR 135 ASN - 136 LEU 137 ALA 138 GLU 139 GLY 140 GLU - 141 THR 142 VAL 143 SER 144 ILE 145 LYS - 146 ALA 147 SER 148 GLY 149 SER 150 VAL - 151 ASN 152 ARG 153 GLU 154 GLN 155 GLU - 156 ASP 157 ILE 158 VAL 159 LYS 160 ILE - 161 GLU 162 LYS - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-04-29 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1AX3 "Solution Nmr Structure Of B. Subtilis Iiaglc,16 Structures" 100.00 162 100 100 10e-87 - PDB 1GPR "Glucose Permease (Domain Iia) (E.C.2.7.1.69)" 100.00 162 100 100 10e-87 - EMBL CAA31316.1 "protein-N(pi)-phosphohistidine-sugarphosphotransferase [Bacillus subtilis]" 100.00 162 100 100 10e-87 - EMBL CAA77803.1 "IIGlc [Bacillus subtilis]" 23.18 699 99 100 4e-86 - EMBL CAB13262.1 "phosphotransferase system (PTS)glucose-specific enzyme IICBA component [Bacillussubtilis subsp. subtilis str. 168]" 23.18 699 99 100 4e-86 - PIR WQBSGS "phosphotransferase system enzyme II (EC2.7.1.69), glucose-specific, factor II [validated] -Bacillus subtilis" 23.18 699 99 100 4e-86 - REF NP_389272.1 "phosphotransferase system (PTS)glucose-specific enzyme IIABC component [Bacillussubtilis]" 23.18 699 99 100 4e-86 - SWISS-PROT P20166 "PTGA_BACSU PTS system, glucose-specific IIABCcomponent (EIIABC-Glc) (Glucose-permease IIABCcomponent) (Phosphotransferase enzyme II, ABC component)(EII-Glc/EIII-Glc)" 23.18 699 99 100 4e-86 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Genus - _Species - - ? ? ? ? ? - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - - $glucose_permease 'not available' - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - ? ? ? ? - - stop_ - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_condition_set_one - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 6.6 . na - temperature 308 . K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chem_shift_reference_par_set_one - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Chem_shift_value - - DSS H 0 - 'liquid ammonia' N 0 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_assignment_data_set_one - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_one - - stop_ - - _Sample_conditions_label $sample_condition_set_one - _Chem_shift_reference_set_label $chem_shift_reference_par_set_one - _Mol_system_component_name 'glucose permease' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 2 ILE H H 8.12 . 1 - 2 2 ILE HA H 4.19 . 1 - 3 2 ILE HG2 H 0.93 . 1 - 4 2 ILE N N 121.21 . 1 - 5 3 ALA H H 8.33 . 1 - 6 3 ALA HA H 4.35 . 1 - 7 3 ALA HB H 1.36 . 1 - 8 3 ALA N N 128.41 . 1 - 9 4 GLU H H 8.24 . 1 - 10 4 GLU HA H 4.58 . 1 - 11 4 GLU HB2 H 1.86 . 2 - 12 4 GLU HB3 H 2.04 . 2 - 14 5 PRO HA H 4.42 . 1 - 15 6 LEU H H 8.34 . 1 - 16 6 LEU HA H 4.36 . 1 - 17 6 LEU HB2 H 1.60 . 2 - 18 6 LEU HB3 H 1.69 . 2 - 19 6 LEU HG H 1.62 . 1 - 20 6 LEU HD1 H 0.90 . 2 - 21 6 LEU HD2 H 0.95 . 2 - 22 6 LEU N N 122.81 . 1 - 23 7 GLN H H 8.34 . 1 - 24 7 GLN HA H 4.51 . 1 - 25 7 GLN HB2 H 1.98 . 2 - 26 7 GLN HB3 H 2.05 . 2 - 27 7 GLN HG2 H 2.26 . 2 - 28 7 GLN HG3 H 2.32 . 2 - 29 7 GLN N N 121.61 . 1 - 30 8 ASN H H 8.41 . 1 - 31 8 ASN HA H 4.68 . 1 - 32 8 ASN HB2 H 2.83 . 2 - 33 8 ASN HB3 H 2.90 . 2 - 34 8 ASN N N 119.81 . 1 - 35 9 GLU H H 8.45 . 1 - 36 9 GLU HA H 4.28 . 1 - 37 9 GLU HB2 H 1.96 . 2 - 38 9 GLU HB3 H 2.06 . 2 - 39 9 GLU HG2 H 2.25 . 1 - 40 9 GLU HG3 H 2.25 . 1 - 41 9 GLU N N 120.41 . 1 - 42 10 ILE H H 7.97 . 1 - 43 10 ILE HA H 4.25 . 1 - 44 10 ILE HB H 1.95 . 1 - 45 10 ILE HG12 H 1.18 . 2 - 46 10 ILE HG13 H 1.45 . 2 - 47 10 ILE HG2 H 0.92 . 1 - 48 10 ILE HD1 H 0.84 . 1 - 49 10 ILE N N 119.61 . 1 - 50 11 GLY H H 8.25 . 1 - 51 11 GLY HA2 H 3.97 . 1 - 52 11 GLY HA3 H 3.97 . 1 - 53 11 GLY N N 111.81 . 1 - 54 12 GLU H H 8.09 . 1 - 55 12 GLU HA H 4.39 . 1 - 56 12 GLU HB2 H 1.94 . 2 - 57 12 GLU HB3 H 2.04 . 2 - 58 12 GLU HG2 H 2.27 . 2 - 59 12 GLU HG3 H 2.30 . 2 - 60 12 GLU N N 121.11 . 1 - 61 13 GLU H H 8.49 . 1 - 62 13 GLU HA H 4.51 . 1 - 63 13 GLU HB2 H 2.08 . 1 - 64 13 GLU HB3 H 2.08 . 1 - 65 13 GLU N N 123.51 . 1 - 66 14 VAL H H 8.31 . 1 - 67 14 VAL HA H 4.03 . 1 - 68 14 VAL HB H 2.03 . 1 - 69 14 VAL HG1 H 0.94 . 2 - 70 14 VAL HG2 H 1.02 . 2 - 71 14 VAL N N 125.61 . 1 - 72 15 PHE H H 8.10 . 1 - 73 15 PHE HA H 5.03 . 1 - 74 15 PHE HB2 H 2.87 . 2 - 75 15 PHE HB3 H 3.26 . 2 - 76 15 PHE HD1 H 7.18 . 1 - 77 15 PHE HD2 H 7.18 . 1 - 78 15 PHE N N 127.61 . 1 - 79 16 VAL H H 9.09 . 1 - 80 16 VAL HA H 5.16 . 1 - 81 16 VAL HB H 1.61 . 1 - 82 16 VAL HG1 H 0.57 . 2 - 83 16 VAL HG2 H 0.75 . 2 - 84 16 VAL N N 123.51 . 1 - 85 17 SER H H 8.61 . 1 - 86 17 SER HA H 4.37 . 1 - 87 17 SER HB2 H 3.76 . 2 - 88 17 SER HB3 H 4.58 . 2 - 90 19 ILE H H 7.17 . 1 - 91 19 ILE HA H 4.62 . 1 - 92 19 ILE HB H 1.37 . 1 - 93 19 ILE HG2 H 1.13 . 1 - 94 19 ILE N N 115.61 . 1 - 95 20 THR H H 9.32 . 1 - 96 20 THR HA H 4.97 . 1 - 97 20 THR HB H 4.10 . 1 - 98 20 THR HG2 H 1.44 . 1 - 99 20 THR N N 125.31 . 1 - 100 21 GLY H H 8.80 . 1 - 101 21 GLY HA2 H 4.09 . 2 - 102 21 GLY HA3 H 4.72 . 2 - 103 21 GLY N N 115.61 . 1 - 104 22 GLU H H 8.07 . 1 - 105 22 GLU HA H 4.85 . 1 - 106 22 GLU HB2 H 2.10 . 2 - 107 22 GLU HB3 H 2.18 . 2 - 108 22 GLU N N 120.71 . 1 - 109 23 ILE H H 8.80 . 1 - 110 23 ILE HA H 4.95 . 1 - 111 23 ILE HB H 1.66 . 1 - 112 23 ILE HG2 H 0.86 . 1 - 113 23 ILE N N 129.01 . 1 - 114 24 HIS H H 9.48 . 1 - 115 24 HIS HA H 5.01 . 1 - 116 24 HIS HB2 H 2.64 . 2 - 117 24 HIS HB3 H 3.41 . 2 - 118 24 HIS HD2 H 7.12 . 1 - 119 24 HIS HE1 H 8.53 . 1 - 121 25 PRO HA H 5.03 . 1 - 122 25 PRO HD2 H 3.78 . 2 - 123 25 PRO HD3 H 4.04 . 2 - 124 26 ILE H H 9.48 . 1 - 125 26 ILE HA H 3.82 . 1 - 126 26 ILE HB H 1.59 . 1 - 127 26 ILE HG2 H 1.16 . 1 - 128 26 ILE N N 123.11 . 1 - 129 27 THR H H 7.09 . 1 - 130 27 THR HA H 4.15 . 1 - 131 27 THR HB H 4.52 . 1 - 132 27 THR HG2 H 1.43 . 1 - 133 27 THR N N 107.71 . 1 - 134 28 ASP H H 7.53 . 1 - 135 28 ASP HA H 4.74 . 1 - 136 28 ASP HB2 H 2.74 . 2 - 137 28 ASP HB3 H 2.81 . 2 - 138 28 ASP N N 119.81 . 1 - 139 29 VAL H H 7.41 . 1 - 140 29 VAL HA H 3.80 . 1 - 141 29 VAL HB H 2.09 . 1 - 142 29 VAL HG1 H 0.82 . 2 - 143 29 VAL HG2 H 0.74 . 2 - 145 31 ASP H H 8.29 . 1 - 146 31 ASP HA H 4.69 . 1 - 147 31 ASP HB2 H 2.58 . 2 - 148 31 ASP HB3 H 2.96 . 2 - 150 33 VAL H H 7.90 . 1 - 151 33 VAL HA H 3.73 . 1 - 152 33 VAL HB H 1.65 . 1 - 153 33 VAL HG1 H 0.33 . 2 - 154 33 VAL HG2 H 0.79 . 2 - 155 33 VAL N N 120.31 . 1 - 156 34 PHE H H 9.18 . 1 - 157 34 PHE HA H 4.36 . 1 - 158 34 PHE HB2 H 2.65 . 2 - 159 34 PHE HB3 H 2.90 . 2 - 160 34 PHE HD1 H 7.07 . 1 - 161 34 PHE HD2 H 7.07 . 1 - 162 34 PHE HE1 H 6.71 . 1 - 163 34 PHE HE2 H 6.71 . 1 - 164 34 PHE HZ H 6.51 . 1 - 165 34 PHE N N 119.51 . 1 - 166 35 SER H H 9.32 . 1 - 167 35 SER HA H 4.26 . 1 - 168 35 SER N N 116.71 . 1 - 169 36 GLY H H 7.36 . 1 - 170 36 GLY HA2 H 3.60 . 2 - 171 36 GLY HA3 H 4.26 . 2 - 172 36 GLY N N 107.31 . 1 - 173 37 LYS H H 8.07 . 1 - 174 37 LYS HA H 4.12 . 1 - 175 37 LYS HB2 H 2.08 . 1 - 176 37 LYS HB3 H 2.08 . 1 - 177 37 LYS N N 113.21 . 1 - 178 38 MET H H 7.84 . 1 - 179 38 MET HA H 4.15 . 1 - 180 38 MET N N 116.71 . 1 - 181 39 MET H H 8.24 . 1 - 182 39 MET HA H 4.58 . 1 - 183 39 MET HB2 H 1.94 . 2 - 184 39 MET HB3 H 2.06 . 2 - 185 39 MET N N 115.01 . 1 - 186 40 GLY H H 6.74 . 1 - 187 40 GLY HA2 H 3.73 . 2 - 188 40 GLY HA3 H 4.65 . 2 - 189 40 GLY N N 105.41 . 1 - 190 41 ASP H H 7.37 . 1 - 191 41 ASP HA H 5.00 . 1 - 192 41 ASP HB2 H 2.72 . 2 - 193 41 ASP HB3 H 2.88 . 2 - 194 41 ASP N N 117.91 . 1 - 195 42 GLY H H 9.22 . 1 - 196 42 GLY HA2 H 4.05 . 2 - 197 42 GLY HA3 H 5.28 . 2 - 198 42 GLY N N 106.61 . 1 - 199 43 PHE H H 9.16 . 1 - 200 43 PHE HA H 4.89 . 1 - 201 43 PHE HB2 H 3.15 . 2 - 202 43 PHE HB3 H 3.30 . 2 - 203 43 PHE HD1 H 7.10 . 1 - 204 43 PHE HD2 H 7.10 . 1 - 205 43 PHE N N 119.91 . 1 - 206 44 ALA H H 9.26 . 1 - 207 44 ALA HA H 5.20 . 1 - 208 44 ALA HB H 0.81 . 1 - 209 44 ALA N N 121.11 . 1 - 210 45 ILE H H 8.05 . 1 - 211 45 ILE HA H 5.03 . 1 - 212 45 ILE HB H 1.21 . 1 - 213 45 ILE HG2 H 0.40 . 1 - 214 45 ILE N N 118.41 . 1 - 215 46 LEU H H 9.44 . 1 - 216 46 LEU HA H 4.85 . 1 - 217 46 LEU HB2 H 2.22 . 1 - 218 46 LEU HB3 H 2.22 . 1 - 220 47 PRO HD2 H 3.28 . 2 - 221 47 PRO HD3 H 4.43 . 2 - 222 48 SER H H 9.54 . 1 - 223 48 SER HA H 4.60 . 1 - 224 48 SER HB2 H 3.88 . 2 - 225 48 SER HB3 H 4.00 . 2 - 226 48 SER N N 115.81 . 1 - 227 49 GLU H H 7.42 . 1 - 228 49 GLU HA H 4.70 . 1 - 229 49 GLU HB2 H 1.95 . 1 - 230 49 GLU HB3 H 1.95 . 1 - 231 49 GLU N N 118.41 . 1 - 232 50 GLY H H 9.57 . 1 - 233 50 GLY HA2 H 4.17 . 2 - 234 50 GLY HA3 H 4.23 . 2 - 235 50 GLY N N 112.51 . 1 - 236 51 ILE H H 6.81 . 1 - 237 51 ILE HA H 4.61 . 1 - 238 51 ILE HB H 1.61 . 1 - 239 51 ILE HG12 H 1.10 . 2 - 240 51 ILE HG13 H 1.60 . 2 - 241 51 ILE HG2 H 0.78 . 1 - 242 51 ILE N N 119.21 . 1 - 243 52 VAL H H 8.85 . 1 - 244 52 VAL HA H 4.96 . 1 - 245 52 VAL HB H 2.08 . 1 - 246 52 VAL HG1 H 0.98 . 2 - 247 52 VAL HG2 H 1.01 . 2 - 248 52 VAL N N 127.51 . 1 - 249 53 VAL H H 9.78 . 1 - 250 53 VAL HA H 5.12 . 1 - 251 53 VAL HB H 1.58 . 1 - 252 53 VAL HG1 H 0.69 . 2 - 253 53 VAL HG2 H 0.73 . 2 - 254 53 VAL N N 122.71 . 1 - 255 54 SER H H 8.73 . 1 - 257 56 VAL H H 8.76 . 1 - 258 56 VAL HA H 4.84 . 1 - 259 56 VAL HB H 2.30 . 1 - 260 56 VAL HG1 H 0.30 . 2 - 261 56 VAL HG2 H 1.02 . 2 - 262 56 VAL N N 122.31 . 1 - 263 57 ARG H H 7.00 . 1 - 264 57 ARG HA H 4.85 . 1 - 265 57 ARG HB2 H 1.23 . 1 - 266 57 ARG HB3 H 1.23 . 1 - 267 57 ARG N N 103.91 . 1 - 268 58 GLY H H 8.33 . 1 - 269 58 GLY HA2 H 4.31 . 2 - 270 58 GLY HA3 H 4.42 . 2 - 271 58 GLY N N 115.11 . 1 - 272 59 LYS H H 8.85 . 1 - 273 59 LYS HA H 5.52 . 1 - 274 59 LYS HB2 H 1.58 . 2 - 275 59 LYS HB3 H 1.66 . 2 - 276 59 LYS N N 121.51 . 1 - 277 60 ILE H H 8.79 . 1 - 278 60 ILE HA H 4.08 . 1 - 279 60 ILE HB H 2.39 . 1 - 280 60 ILE HG2 H 0.68 . 1 - 281 60 ILE N N 121.31 . 1 - 282 61 LEU H H 9.04 . 1 - 283 61 LEU HA H 4.42 . 1 - 284 61 LEU HB2 H 1.43 . 1 - 285 61 LEU HB3 H 1.43 . 1 - 286 61 LEU N N 130.31 . 1 - 287 62 ASN H H 7.70 . 1 - 288 62 ASN HA H 4.85 . 1 - 289 62 ASN HB2 H 2.44 . 1 - 290 62 ASN HB3 H 2.44 . 1 - 291 62 ASN N N 113.51 . 1 - 292 63 VAL H H 8.78 . 1 - 293 63 VAL HA H 4.34 . 1 - 294 63 VAL HB H 2.06 . 1 - 295 63 VAL HG1 H 0.79 . 2 - 296 63 VAL HG2 H 0.96 . 2 - 297 63 VAL N N 124.51 . 1 - 298 64 PHE H H 8.20 . 1 - 299 64 PHE HA H 4.60 . 1 - 300 64 PHE HB2 H 2.62 . 2 - 301 64 PHE HB3 H 3.22 . 2 - 302 64 PHE HD1 H 7.20 . 1 - 303 64 PHE HD2 H 7.20 . 1 - 305 66 THR H H 7.18 . 1 - 306 66 THR HA H 4.07 . 1 - 307 66 THR HB H 4.83 . 1 - 308 66 THR HG2 H 1.22 . 1 - 309 66 THR N N 102.81 . 1 - 310 67 LYS H H 8.37 . 1 - 311 67 LYS HA H 3.49 . 1 - 312 67 LYS HB2 H 2.04 . 1 - 313 67 LYS HB3 H 2.04 . 1 - 314 67 LYS N N 113.61 . 1 - 315 68 HIS H H 6.95 . 1 - 316 68 HIS HA H 3.96 . 1 - 317 68 HIS HB2 H 1.20 . 2 - 318 68 HIS HB3 H 2.87 . 2 - 319 68 HIS HD2 H 5.42 . 1 - 320 68 HIS HE1 H 7.27 . 1 - 321 68 HIS N N 109.81 . 1 - 322 69 ALA H H 6.22 . 1 - 323 69 ALA HA H 5.02 . 1 - 324 69 ALA HB H -0.02 . 1 - 325 69 ALA N N 117.91 . 1 - 326 70 ILE H H 8.41 . 1 - 327 70 ILE HA H 4.77 . 1 - 328 70 ILE HB H 1.51 . 1 - 329 70 ILE HG2 H 0.89 . 1 - 330 70 ILE N N 119.21 . 1 - 331 71 GLY H H 9.31 . 1 - 332 71 GLY HA2 H 3.79 . 2 - 333 71 GLY HA3 H 5.52 . 2 - 334 71 GLY N N 113.51 . 1 - 335 72 LEU H H 9.73 . 1 - 336 72 LEU HA H 5.16 . 1 - 337 72 LEU HB2 H 1.46 . 2 - 338 72 LEU HB3 H 1.47 . 2 - 339 72 LEU HG H 1.52 . 1 - 340 72 LEU HD1 H 0.67 . 1 - 341 72 LEU HD2 H 0.67 . 1 - 342 72 LEU N N 125.01 . 1 - 343 73 GLN H H 8.96 . 1 - 344 73 GLN HA H 5.43 . 1 - 345 73 GLN HB2 H 1.86 . 2 - 346 73 GLN HB3 H 1.98 . 2 - 347 73 GLN HG2 H 2.07 . 2 - 348 73 GLN HG3 H 2.45 . 2 - 349 73 GLN N N 120.71 . 1 - 350 74 SER H H 10.07 . 1 - 351 74 SER HA H 4.85 . 1 - 352 74 SER HB2 H 3.86 . 2 - 353 74 SER HB3 H 4.78 . 2 - 354 74 SER N N 126.41 . 1 - 355 75 ASP H H 8.39 . 1 - 356 75 ASP HA H 4.57 . 1 - 357 75 ASP HB2 H 1.85 . 2 - 358 75 ASP HB3 H 2.15 . 2 - 359 75 ASP N N 121.41 . 1 - 360 76 GLY H H 8.14 . 1 - 361 76 GLY HA2 H 3.58 . 2 - 362 76 GLY HA3 H 4.44 . 2 - 363 76 GLY N N 108.51 . 1 - 364 77 GLY H H 8.93 . 1 - 365 77 GLY HA2 H 3.68 . 2 - 366 77 GLY HA3 H 4.15 . 2 - 367 77 GLY N N 107.61 . 1 - 368 78 ARG H H 8.23 . 1 - 369 78 ARG HA H 4.59 . 1 - 370 78 ARG N N 122.41 . 1 - 371 79 GLU H H 8.93 . 1 - 372 79 GLU HA H 5.15 . 1 - 373 79 GLU HB2 H 1.71 . 2 - 374 79 GLU HB3 H 1.87 . 2 - 375 79 GLU HG2 H 2.07 . 2 - 376 79 GLU HG3 H 2.36 . 2 - 377 79 GLU N N 125.51 . 1 - 378 80 ILE H H 8.90 . 1 - 379 80 ILE HA H 5.07 . 1 - 380 80 ILE HB H 1.33 . 1 - 381 80 ILE HG2 H 0.49 . 1 - 382 80 ILE N N 124.71 . 1 - 383 81 LEU H H 9.56 . 1 - 384 81 LEU HA H 5.20 . 1 - 385 81 LEU HB2 H 1.51 . 2 - 386 81 LEU HB3 H 1.73 . 2 - 387 81 LEU N N 130.61 . 1 - 388 82 ILE H H 8.72 . 1 - 389 82 ILE HA H 4.45 . 1 - 390 82 ILE HB H 1.65 . 1 - 391 82 ILE HG2 H 0.67 . 1 - 392 82 ILE N N 125.31 . 1 - 393 83 HIS H H 8.04 . 1 - 394 83 HIS HA H 4.61 . 1 - 395 83 HIS HB2 H 2.32 . 2 - 396 83 HIS HB3 H 2.75 . 2 - 397 83 HIS HD2 H 6.71 . 1 - 398 83 HIS HE1 H 7.87 . 1 - 399 83 HIS N N 128.81 . 1 - 400 84 PHE H H 9.14 . 1 - 401 84 PHE HA H 4.49 . 1 - 402 84 PHE HB2 H 2.44 . 2 - 403 84 PHE HB3 H 3.60 . 2 - 404 84 PHE HD1 H 7.01 . 1 - 405 84 PHE HD2 H 7.01 . 1 - 406 84 PHE N N 127.41 . 1 - 407 85 GLY H H 7.60 . 1 - 408 85 GLY HA2 H 3.35 . 2 - 409 85 GLY HA3 H 3.71 . 2 - 410 85 GLY N N 119.21 . 1 - 411 86 ILE H H 7.18 . 1 - 412 86 ILE HA H 4.68 . 1 - 413 86 ILE HB H 1.89 . 1 - 414 86 ILE HG2 H 0.99 . 1 - 415 86 ILE N N 113.61 . 1 - 416 87 ASP H H 9.05 . 1 - 417 87 ASP HA H 4.53 . 1 - 418 87 ASP HB2 H 2.71 . 2 - 419 87 ASP HB3 H 3.17 . 2 - 420 87 ASP N N 120.21 . 1 - 421 88 THR H H 7.94 . 1 - 422 88 THR HA H 3.79 . 1 - 423 88 THR HB H 4.04 . 1 - 424 88 THR HG2 H 1.55 . 1 - 425 88 THR N N 108.11 . 1 - 426 89 VAL H H 8.32 . 1 - 427 89 VAL HA H 3.38 . 1 - 428 89 VAL HB H 1.80 . 1 - 429 89 VAL HG1 H 0.81 . 2 - 430 89 VAL HG2 H 0.99 . 2 - 431 89 VAL N N 124.81 . 1 - 432 90 SER H H 7.36 . 1 - 433 90 SER HA H 4.16 . 1 - 434 90 SER HB2 H 3.98 . 2 - 435 90 SER HB3 H 4.01 . 2 - 436 90 SER N N 116.71 . 1 - 437 91 LEU H H 7.31 . 1 - 438 91 LEU HA H 4.35 . 1 - 439 91 LEU N N 120.61 . 1 - 440 92 LYS H H 8.12 . 1 - 441 92 LYS HA H 3.74 . 1 - 442 92 LYS N N 115.21 . 1 - 443 93 GLY H H 9.13 . 1 - 444 93 GLY HA2 H 3.86 . 2 - 445 93 GLY HA3 H 4.25 . 2 - 446 93 GLY N N 107.31 . 1 - 447 94 GLU H H 7.71 . 1 - 448 94 GLU HA H 4.16 . 1 - 449 94 GLU HB2 H 2.08 . 1 - 450 94 GLU HB3 H 2.08 . 1 - 451 94 GLU HG2 H 2.28 . 1 - 452 94 GLU HG3 H 2.28 . 1 - 453 94 GLU N N 123.91 . 1 - 454 95 GLY H H 8.45 . 1 - 455 95 GLY HA2 H 3.54 . 2 - 456 95 GLY HA3 H 4.07 . 2 - 457 95 GLY N N 111.21 . 1 - 458 96 PHE H H 7.72 . 1 - 459 96 PHE HA H 4.70 . 1 - 460 96 PHE HB2 H 2.76 . 2 - 461 96 PHE HB3 H 2.87 . 2 - 462 96 PHE HD1 H 6.87 . 1 - 463 96 PHE HD2 H 6.87 . 1 - 464 96 PHE HE1 H 7.07 . 1 - 465 96 PHE HE2 H 7.07 . 1 - 466 96 PHE HZ H 7.00 . 1 - 467 96 PHE N N 118.61 . 1 - 468 97 THR H H 8.74 . 1 - 469 97 THR HA H 4.41 . 1 - 470 97 THR HB H 3.91 . 1 - 471 97 THR HG2 H 0.77 . 1 - 472 97 THR N N 118.51 . 1 - 473 98 SER H H 8.71 . 1 - 474 98 SER HA H 5.15 . 1 - 475 98 SER HB2 H 3.77 . 2 - 476 98 SER HB3 H 3.76 . 2 - 477 98 SER N N 119.61 . 1 - 478 99 PHE H H 8.30 . 1 - 479 99 PHE HA H 4.56 . 1 - 480 99 PHE HB2 H 2.42 . 2 - 481 99 PHE HB3 H 3.47 . 2 - 482 99 PHE HD1 H 7.08 . 1 - 483 99 PHE HD2 H 7.08 . 1 - 484 99 PHE HE1 H 7.23 . 1 - 485 99 PHE HE2 H 7.23 . 1 - 486 99 PHE N N 121.11 . 1 - 487 100 VAL H H 7.61 . 1 - 488 100 VAL HA H 4.90 . 1 - 489 100 VAL HB H 2.28 . 1 - 490 100 VAL HG1 H 0.83 . 2 - 491 100 VAL HG2 H 1.05 . 2 - 492 100 VAL N N 110.41 . 1 - 493 101 SER H H 8.76 . 1 - 494 101 SER HA H 4.66 . 1 - 495 101 SER HB2 H 3.59 . 2 - 496 101 SER HB3 H 3.81 . 2 - 497 101 SER N N 116.21 . 1 - 498 102 GLU H H 8.79 . 1 - 499 102 GLU HA H 3.43 . 1 - 500 102 GLU HB2 H 1.86 . 2 - 501 102 GLU HB3 H 1.97 . 2 - 502 102 GLU HG2 H 2.13 . 2 - 503 102 GLU HG3 H 2.28 . 2 - 504 102 GLU N N 122.21 . 1 - 505 103 GLY H H 8.66 . 1 - 506 103 GLY HA2 H 3.57 . 2 - 507 103 GLY HA3 H 4.45 . 2 - 508 103 GLY N N 114.01 . 1 - 509 104 ASP H H 7.87 . 1 - 510 104 ASP HA H 4.51 . 1 - 511 104 ASP HB2 H 2.55 . 2 - 512 104 ASP HB3 H 2.73 . 2 - 513 104 ASP N N 121.41 . 1 - 514 105 ARG H H 8.50 . 1 - 515 105 ARG HA H 4.88 . 1 - 516 105 ARG HB2 H 1.83 . 2 - 517 105 ARG HB3 H 2.01 . 2 - 518 105 ARG N N 121.31 . 1 - 519 106 VAL H H 8.68 . 1 - 520 106 VAL HA H 5.21 . 1 - 521 106 VAL HB H 1.89 . 1 - 522 106 VAL HG1 H 0.53 . 2 - 523 106 VAL HG2 H 0.72 . 2 - 524 106 VAL N N 113.91 . 1 - 525 107 GLU H H 7.42 . 1 - 526 107 GLU HA H 4.78 . 1 - 528 108 PRO HA H 3.85 . 1 - 529 108 PRO HD2 H 3.36 . 2 - 530 108 PRO HD3 H 3.72 . 2 - 531 109 GLY H H 9.48 . 1 - 532 109 GLY HA2 H 3.09 . 2 - 533 109 GLY HA3 H 4.30 . 2 - 534 109 GLY N N 111.41 . 1 - 535 110 GLN H H 7.93 . 1 - 536 110 GLN HA H 4.09 . 1 - 537 110 GLN HB2 H 1.80 . 1 - 538 110 GLN HB3 H 1.80 . 1 - 539 110 GLN HG2 H 2.26 . 1 - 540 110 GLN HG3 H 2.26 . 1 - 541 110 GLN N N 122.51 . 1 - 542 111 LYS H H 8.75 . 1 - 543 111 LYS HA H 3.82 . 1 - 544 111 LYS N N 127.91 . 1 - 545 112 LEU H H 9.30 . 1 - 546 112 LEU HA H 4.68 . 1 - 547 112 LEU HB2 H 1.58 . 1 - 548 112 LEU HB3 H 1.58 . 1 - 549 112 LEU N N 121.81 . 1 - 550 113 LEU H H 7.79 . 1 - 551 113 LEU HA H 5.56 . 1 - 552 113 LEU HB2 H 1.38 . 2 - 553 113 LEU HB3 H 1.48 . 2 - 554 113 LEU HD1 H 0.86 . 2 - 555 113 LEU HD2 H 0.88 . 2 - 556 113 LEU N N 117.21 . 1 - 557 114 GLU H H 9.02 . 1 - 558 114 GLU HA H 4.97 . 1 - 559 114 GLU HB2 H 1.99 . 1 - 560 114 GLU HB3 H 1.99 . 1 - 561 114 GLU HG2 H 2.17 . 1 - 562 114 GLU HG3 H 2.17 . 1 - 563 114 GLU N N 121.61 . 1 - 564 115 VAL H H 8.69 . 1 - 565 115 VAL HA H 4.27 . 1 - 566 115 VAL HB H 1.07 . 1 - 567 115 VAL HG1 H 0.27 . 2 - 568 115 VAL HG2 H 0.18 . 2 - 569 115 VAL N N 125.21 . 1 - 570 116 ASP H H 8.45 . 1 - 571 116 ASP HA H 4.58 . 1 - 572 116 ASP HB2 H 2.42 . 2 - 573 116 ASP HB3 H 2.82 . 2 - 574 116 ASP N N 126.41 . 1 - 575 117 LEU H H 8.23 . 1 - 576 117 LEU HA H 3.70 . 1 - 577 117 LEU HB2 H 1.42 . 2 - 578 117 LEU HB3 H 1.89 . 2 - 579 117 LEU HG H 1.74 . 1 - 580 117 LEU HD1 H 0.73 . 2 - 581 117 LEU HD2 H 0.80 . 2 - 582 117 LEU N N 125.51 . 1 - 583 118 ASP H H 8.03 . 1 - 584 118 ASP HA H 4.35 . 1 - 585 118 ASP HB2 H 2.58 . 2 - 586 118 ASP HB3 H 2.70 . 2 - 587 118 ASP N N 116.71 . 1 - 588 119 ALA H H 7.21 . 1 - 589 119 ALA HA H 4.19 . 1 - 590 119 ALA HB H 1.34 . 1 - 591 119 ALA N N 120.01 . 1 - 592 120 VAL H H 7.61 . 1 - 593 120 VAL HA H 3.88 . 1 - 594 120 VAL HB H 1.74 . 1 - 595 120 VAL HG1 H 0.73 . 2 - 596 120 VAL HG2 H 0.87 . 2 - 597 120 VAL N N 116.31 . 1 - 598 121 LYS H H 8.43 . 1 - 599 121 LYS HA H 3.95 . 1 - 601 122 PRO HD2 H 3.22 . 2 - 602 122 PRO HD3 H 3.69 . 2 - 603 123 ASN H H 7.85 . 1 - 604 123 ASN HA H 4.91 . 1 - 605 123 ASN HB2 H 2.58 . 2 - 606 123 ASN HB3 H 3.08 . 2 - 607 123 ASN N N 112.31 . 1 - 608 124 VAL H H 7.25 . 1 - 609 124 VAL HA H 5.05 . 1 - 610 124 VAL HB H 2.84 . 1 - 611 124 VAL HG1 H 0.72 . 2 - 612 124 VAL HG2 H 0.90 . 2 - 614 125 PRO HA H 4.54 . 1 - 615 125 PRO HD2 H 3.87 . 2 - 616 125 PRO HD3 H 4.16 . 2 - 617 126 SER H H 6.67 . 1 - 618 126 SER HA H 4.39 . 1 - 619 126 SER HB2 H 3.04 . 2 - 620 126 SER HB3 H 4.06 . 2 - 621 126 SER N N 105.91 . 1 - 622 127 LEU H H 8.68 . 1 - 623 127 LEU HA H 4.26 . 1 - 624 127 LEU HB2 H 1.52 . 2 - 625 127 LEU HB3 H 1.58 . 2 - 626 127 LEU N N 124.11 . 1 - 627 128 MET H H 8.52 . 1 - 628 128 MET HA H 3.73 . 1 - 629 128 MET N N 121.11 . 1 - 630 129 THR H H 7.95 . 1 - 631 129 THR HA H 4.98 . 1 - 632 129 THR HB H 4.14 . 1 - 633 129 THR HG2 H 0.88 . 1 - 635 130 PRO HA H 4.21 . 1 - 636 130 PRO HD2 H 3.46 . 2 - 637 130 PRO HD3 H 4.55 . 2 - 638 131 ILE H H 8.53 . 1 - 639 131 ILE HA H 4.46 . 1 - 640 131 ILE HB H 0.44 . 1 - 641 131 ILE HG2 H 0.42 . 1 - 642 131 ILE N N 125.21 . 1 - 643 132 VAL H H 8.80 . 1 - 644 132 VAL HA H 4.59 . 1 - 645 132 VAL HB H 1.89 . 1 - 646 132 VAL HG1 H 0.71 . 2 - 647 132 VAL HG2 H 0.86 . 2 - 648 132 VAL N N 120.61 . 1 - 649 133 PHE H H 9.21 . 1 - 650 133 PHE HA H 5.23 . 1 - 651 133 PHE HB2 H 2.98 . 2 - 652 133 PHE HB3 H 3.22 . 2 - 653 133 PHE HD1 H 7.30 . 1 - 654 133 PHE HD2 H 7.30 . 1 - 655 133 PHE HE1 H 6.91 . 1 - 656 133 PHE HE2 H 6.91 . 1 - 657 133 PHE HZ H 6.23 . 1 - 658 133 PHE N N 125.41 . 1 - 659 134 THR H H 8.36 . 1 - 660 134 THR HA H 4.61 . 1 - 661 134 THR HB H 4.59 . 1 - 662 134 THR HG2 H 1.19 . 1 - 663 134 THR N N 113.71 . 1 - 664 135 ASN H H 8.22 . 1 - 665 135 ASN HA H 5.18 . 1 - 666 135 ASN HB2 H 2.65 . 2 - 667 135 ASN HB3 H 3.11 . 2 - 668 135 ASN N N 122.41 . 1 - 669 136 LEU H H 8.46 . 1 - 670 136 LEU HA H 4.18 . 1 - 671 136 LEU HB2 H 1.70 . 2 - 672 136 LEU HB3 H 1.87 . 2 - 673 136 LEU N N 120.61 . 1 - 674 137 ALA H H 8.97 . 1 - 675 137 ALA HA H 4.38 . 1 - 676 137 ALA HB H 1.34 . 1 - 677 137 ALA N N 125.41 . 1 - 678 138 GLU H H 8.52 . 1 - 679 138 GLU HA H 4.04 . 1 - 680 138 GLU N N 121.71 . 1 - 681 139 GLY H H 8.73 . 1 - 682 139 GLY HA2 H 3.68 . 2 - 683 139 GLY HA3 H 4.25 . 2 - 684 139 GLY N N 113.81 . 1 - 685 140 GLU H H 7.81 . 1 - 686 140 GLU HA H 4.83 . 1 - 687 140 GLU HB2 H 1.65 . 2 - 688 140 GLU HB3 H 2.35 . 2 - 689 140 GLU HG2 H 1.97 . 2 - 690 140 GLU HG3 H 2.18 . 2 - 691 140 GLU N N 119.91 . 1 - 692 141 THR H H 8.76 . 1 - 693 141 THR HA H 4.66 . 1 - 694 141 THR HB H 4.08 . 1 - 695 141 THR HG2 H 1.12 . 1 - 696 141 THR N N 114.41 . 1 - 697 142 VAL H H 8.30 . 1 - 698 142 VAL HA H 4.13 . 1 - 699 142 VAL HB H 1.97 . 1 - 700 142 VAL HG1 H 0.66 . 1 - 701 142 VAL HG2 H 0.66 . 1 - 702 142 VAL N N 122.21 . 1 - 703 143 SER H H 8.90 . 1 - 704 143 SER HA H 4.80 . 1 - 705 143 SER HB2 H 3.61 . 1 - 706 143 SER HB3 H 3.61 . 1 - 707 143 SER N N 123.61 . 1 - 708 144 ILE H H 8.76 . 1 - 709 144 ILE HA H 4.05 . 1 - 710 144 ILE HB H 1.82 . 1 - 711 144 ILE HG2 H 0.93 . 1 - 712 144 ILE N N 125.61 . 1 - 713 145 LYS H H 8.34 . 1 - 714 145 LYS HA H 4.35 . 1 - 715 145 LYS N N 126.11 . 1 - 716 146 ALA H H 7.15 . 1 - 717 146 ALA HA H 4.54 . 1 - 718 146 ALA HB H 1.33 . 1 - 719 146 ALA N N 121.71 . 1 - 720 147 SER H H 8.04 . 1 - 721 147 SER HA H 4.43 . 1 - 722 147 SER HB2 H 3.70 . 1 - 723 147 SER HB3 H 3.70 . 1 - 724 147 SER N N 111.51 . 1 - 725 148 GLY H H 8.71 . 1 - 726 148 GLY HA2 H 3.71 . 2 - 727 148 GLY HA3 H 4.10 . 2 - 728 148 GLY N N 111.41 . 1 - 729 149 SER H H 8.33 . 1 - 730 149 SER HA H 4.92 . 1 - 731 149 SER HB2 H 3.76 . 2 - 732 149 SER HB3 H 3.88 . 2 - 733 149 SER N N 120.61 . 1 - 734 150 VAL H H 9.31 . 1 - 735 150 VAL HA H 5.04 . 1 - 736 150 VAL HB H 1.96 . 1 - 737 150 VAL HG1 H 0.81 . 2 - 738 150 VAL HG2 H 0.91 . 2 - 739 150 VAL N N 118.41 . 1 - 740 151 ASN H H 8.16 . 1 - 741 151 ASN HA H 5.39 . 1 - 742 151 ASN HB2 H 2.57 . 2 - 743 151 ASN HB3 H 2.68 . 2 - 744 151 ASN N N 119.41 . 1 - 745 152 ARG H H 8.63 . 1 - 746 152 ARG HA H 3.60 . 1 - 747 152 ARG N N 121.01 . 1 - 748 153 GLU H H 9.49 . 1 - 749 153 GLU HA H 3.23 . 1 - 750 153 GLU N N 113.81 . 1 - 751 154 GLN H H 8.01 . 1 - 752 154 GLN HA H 4.12 . 1 - 753 154 GLN HB2 H 1.82 . 1 - 754 154 GLN HB3 H 1.82 . 1 - 755 154 GLN N N 122.01 . 1 - 756 155 GLU H H 8.82 . 1 - 757 155 GLU HA H 4.51 . 1 - 758 155 GLU HB2 H 1.99 . 2 - 759 155 GLU HB3 H 2.11 . 2 - 760 155 GLU HG2 H 2.40 . 2 - 761 155 GLU HG3 H 2.28 . 2 - 762 155 GLU N N 125.91 . 1 - 763 156 ASP H H 8.87 . 1 - 764 156 ASP HA H 4.49 . 1 - 765 156 ASP HB2 H 2.56 . 2 - 766 156 ASP HB3 H 2.96 . 2 - 767 156 ASP N N 117.41 . 1 - 768 157 ILE H H 7.84 . 1 - 769 157 ILE HA H 4.16 . 1 - 770 157 ILE N N 108.51 . 1 - 771 158 VAL H H 7.64 . 1 - 772 158 VAL HA H 4.84 . 1 - 773 158 VAL HB H 1.51 . 1 - 774 158 VAL HG1 H 0.13 . 2 - 775 158 VAL HG2 H 0.26 . 2 - 776 158 VAL N N 114.61 . 1 - 777 159 LYS H H 8.67 . 1 - 778 159 LYS HA H 4.50 . 1 - 779 159 LYS HB2 H 1.52 . 2 - 780 159 LYS HB3 H 1.66 . 2 - 781 159 LYS N N 122.11 . 1 - 782 160 ILE H H 8.57 . 1 - 783 160 ILE HA H 4.59 . 1 - 784 160 ILE HB H 1.62 . 1 - 785 160 ILE HG12 H 0.57 . 2 - 786 160 ILE HG13 H 0.89 . 2 - 787 160 ILE HG2 H 0.58 . 1 - 788 160 ILE HD1 H -0.07 . 1 - 789 160 ILE N N 125.01 . 1 - 790 161 GLU H H 8.88 . 1 - 791 161 GLU HA H 4.62 . 1 - 792 161 GLU HB2 H 1.76 . 2 - 793 161 GLU HB3 H 2.02 . 2 - 794 161 GLU HG2 H 2.10 . 1 - 795 161 GLU HG3 H 2.10 . 1 - 796 161 GLU N N 129.01 . 1 - 797 162 LYS H H 7.83 . 1 - 798 162 LYS HA H 4.41 . 1 - 799 162 LYS HB2 H 1.67 . 2 - 800 162 LYS HB3 H 1.77 . 2 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr16634.str.corr b/train_model/shifts/bmr16634.str.corr deleted file mode 100644 index b5bf382..0000000 --- a/train_model/shifts/bmr16634.str.corr +++ /dev/null @@ -1,926 +0,0 @@ -data_16634 - -#Corrected using PDB structure: 2IN8A -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -# 20 E H 10.88 7.59 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A N/A N/A N/A -0.39 0.03 -# -#bmr16634.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr16634.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A -0.39 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A N/A N/A N/A +/-0.33 +/-0.06 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A N/A N/A N/A 0.919 0.667 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A N/A N/A N/A 1.600 0.307 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Backbone Dynamics and Global Effects of an Activity Enhancing Mutation in Minimized Mtu RecA Inteins -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Du Zhenming . . - 2 Liu Yangzhong . . - 3 Ban David . . - 4 Lopez Maria . . - 5 Belfort Marlene . . - 6 Wang Chunyu . . - - stop_ - - _BMRB_accession_number 16634 - _BMRB_flat_file_name bmr16634.str - _Entry_type new - _Submission_date 2009-12-15 - _Accession_date 2009-12-15 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details . - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 132 - '15N chemical shifts' 132 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2010-06-28 original author . - - stop_ - - loop_ - _Related_BMRB_accession_number - _Relationship - - 15560 'L67V mutation' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title 'Backbone Dynamics and Global Effects of an Activating Mutation in Minimized Mtu RecA Inteins.' - _Citation_status published - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID 20562025 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Du Zhenming . . - 2 Liu Yangzhong . . - 3 Ban David . . - 4 Lopez Maria M. . - 5 Belfort Marlene . . - 6 Wang Chunyu . . - - stop_ - - _Journal_abbreviation 'J. Mol. Biol.' - _Journal_name_full 'Journal of molecular biology' - _Journal_volume . - _Journal_issue . - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first . - _Page_last . - _Year 2010 - _Details . - - loop_ - _Keyword - - Intein - 'protein dynamics' - 'HD exchange' - 'chemical shift perturbation' - 'chemical exchange' - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name ddIhh-V67CM - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - ddIhh-V67CM $Mtu_RecA_intein - - stop_ - - _System_molecular_weight . - _System_physical_state native - _System_oligomer_state ? - _System_paramagnetic no - _System_thiol_state . - _Database_query_date . - _Details . - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_Mtu_RecA_intein - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common Mtu_RecA_intein - _Molecular_mass . - _Mol_thiol_state unknown - _Details . - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 139 - _Mol_residue_sequence -; -CLAEGTRIFDPVTGTTHRIE -DVVGGRKPIHVVAAAKDGTL -HARPVVSWFDQGTRDVIGLR -IAGGAIVWATPDHKVLTEYG -WRAAGELRKGDRVAVRDVET -GELRYSVIREVLPTRRARTF -GLEVEELHTLVAEGVVVHN -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 CYS 2 LEU 3 ALA 4 GLU 5 GLY - 6 THR 7 ARG 8 ILE 9 PHE 10 ASP - 11 PRO 12 VAL 13 THR 14 GLY 15 THR - 16 THR 17 HIS 18 ARG 19 ILE 20 GLU - 21 ASP 22 VAL 23 VAL 24 GLY 25 GLY - 26 ARG 27 LYS 28 PRO 29 ILE 30 HIS - 31 VAL 32 VAL 33 ALA 34 ALA 35 ALA - 36 LYS 37 ASP 38 GLY 39 THR 40 LEU - 41 HIS 42 ALA 43 ARG 44 PRO 45 VAL - 46 VAL 47 SER 48 TRP 49 PHE 50 ASP - 51 GLN 52 GLY 53 THR 54 ARG 55 ASP - 56 VAL 57 ILE 58 GLY 59 LEU 60 ARG - 61 ILE 62 ALA 63 GLY 64 GLY 65 ALA - 66 ILE 67 VAL 68 TRP 69 ALA 70 THR - 71 PRO 72 ASP 73 HIS 74 LYS 75 VAL - 76 LEU 77 THR 78 GLU 79 TYR 80 GLY - 81 TRP 82 ARG 83 ALA 84 ALA 85 GLY - 86 GLU 87 LEU 88 ARG 89 LYS 90 GLY - 91 ASP 92 ARG 93 VAL 94 ALA 95 VAL - 96 ARG 97 ASP 98 VAL 99 GLU 100 THR - 101 GLY 102 GLU 103 LEU 104 ARG 105 TYR - 106 SER 107 VAL 108 ILE 109 ARG 110 GLU - 111 VAL 112 LEU 113 PRO 114 THR 115 ARG - 116 ARG 117 ALA 118 ARG 119 THR 120 PHE - 121 GLY 122 LEU 123 GLU 124 VAL 125 GLU - 126 GLU 127 LEU 128 HIS 129 THR 130 LEU - 131 VAL 132 ALA 133 GLU 134 GLY 135 VAL - 136 VAL 137 VAL 138 HIS 139 ASN - - stop_ - - _Sequence_homology_query_date 2010-07-03 - _Sequence_homology_query_revised_last_date 2010-07-03 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - BMRB 15560 DDI-CM 100.00 139 99.28 100.00 8.33e-72 - PDB 2IN8 "Crystal Structure Of Mtu Reca Intein, Splicing Domain" 100.00 139 99.28 100.00 8.33e-72 - PDB 2IN9 "Crystal Structure Of Mtu Reca Intein, Splicing Domain" 100.00 139 98.56 98.56 1.22e-70 - PDB 3IGD "Crystal Structure Of Mtu Reca Intein, Splicing Domain" 99.28 139 98.55 98.55 1.54e-69 - REF ZP_05142239 "DNA recombination protein RecA [Mycobacterium tuberculosis '98-R604 INH-RIF-EM']" 67.63 613 98.94 98.94 1.58e-47 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $Mtu_RecA_intein 'Mycobacterium tuberculosis' 1773 Bacteria . Mycobacterium tuberculosis - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $Mtu_RecA_intein 'recombinant technology' . Escherichia coli . pXI - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Concentration_min_value - _Concentration_max_value - _Isotopic_labeling - - $Mtu_RecA_intein . mM 0.15 0.3 '[U-99% 13C; U-99% 15N]' - H2O 90 % . . 'natural abundance' - D2O 10 % . . 'natural abundance' - NaH2PO4/Na2HPO4 50 mM . . 'natural abundance' - NaCl 100 mM . . 'natural abundance' - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_NMRPipe - _Saveframe_category software - - _Name NMRPipe - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . - - stop_ - - loop_ - _Task - - 'data analysis' - - stop_ - - _Details . - -save_ - - -save_SPARKY - _Saveframe_category software - - _Name SPARKY - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - Goddard . . - - stop_ - - loop_ - _Task - - 'chemical shift assignment' - - stop_ - - _Details . - -save_ - - -save_NMRDraw - _Saveframe_category software - - _Name NMRDraw - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . - - stop_ - - loop_ - _Task - - 'data analysis' - - stop_ - - _Details . - -save_ - - -save_TOPSPIN - _Saveframe_category software - - _Name TOPSPIN - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Bruker Biospin' . . - - stop_ - - loop_ - _Task - - collection - - stop_ - - _Details . - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DRX - _Field_strength 800 - _Details . - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_2D_1H-15N_HSQC_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCACB_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCACB' - _Sample_label $sample_1 - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 298 . K - pH 7.0 . pH - pressure 1 . atm - 'ionic strength' 0.15 . M - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 - DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# The values other than 1 are used for those atoms with different # -# chemical shifts that cannot be assigned to stereospecific atoms # -# or to specific residues or chains. # -# # -# Index Value Definition # -# # -# 1 Unique (including isolated methyl protons, # -# geminal atoms, and geminal methyl # -# groups with identical chemical shifts) # -# (e.g. ILE HD11, HD12, HD13 protons) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups (e.g. ASP HB2 and HB3 # -# protons, LEU CD1 and CD2 carbons, or # -# LEU HD11, HD12, HD13 and HD21, HD22, # -# HD23 methyl protons) # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. TYR HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. LYS HG and # -# HD protons or TRP HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # -# 6 Intermolecular ambiguities (e.g. ASP 31 CA # -# in monomer 1 and ASP 31 CA in monomer 2 # -# of an asymmetrical homodimer, duplex # -# DNA assignments, or other assignments # -# that may apply to atoms in one or more # -# molecule in the molecular assembly) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Experiment_label - - '2D 1H-15N HSQC' - '3D HNCACB' - - stop_ - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name ddIhh-V67CM - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 2 LEU H H 8.99 0.02 1 - 2 2 LEU N N 122.54 0.20 1 - 3 3 ALA H H 8.20 0.02 1 - 4 3 ALA N N 120.56 0.20 1 - 5 4 GLU H H 8.77 0.02 1 - 6 4 GLU N N 120.88 0.20 1 - 7 5 GLY H H 11.31 0.02 1 - 8 5 GLY N N 119.73 0.20 1 - 9 6 THR H H 7.89 0.02 1 - 10 6 THR N N 116.54 0.20 1 - 11 7 ARG H H 9.63 0.02 1 - 12 7 ARG N N 130.07 0.20 1 - 13 8 ILE H H 9.55 0.02 1 - 14 8 ILE N N 122.76 0.20 1 - 15 9 PHE H H 8.26 0.02 1 - 16 9 PHE N N 128.86 0.20 1 - 17 10 ASP H H 8.31 0.02 1 - 19 12 VAL H H 8.98 0.02 1 - 20 12 VAL N N 123.81 0.20 1 - 21 13 THR H H 7.16 0.02 1 - 22 13 THR N N 106.84 0.20 1 - 23 14 GLY H H 8.40 0.02 1 - 24 14 GLY N N 112.61 0.20 1 - 25 15 THR H H 7.67 0.02 1 - 26 15 THR N N 116.84 0.20 1 - 27 16 THR H H 8.52 0.02 1 - 28 16 THR N N 120.04 0.20 1 - 29 17 HIS H H 9.03 0.02 1 - 30 17 HIS N N 126.48 0.20 1 - 31 18 ARG H H 9.39 0.02 1 - 32 18 ARG N N 120.49 0.20 1 - 33 19 ILE H H 9.08 0.02 1 - 34 19 ILE N N 125.10 0.20 1 - 35 20 GLU H H 10.85 0.02 1 - 36 20 GLU N N 123.34 0.20 1 - 37 21 ASP H H 7.31 0.02 1 - 38 21 ASP N N 124.14 0.20 1 - 39 22 VAL H H 7.47 0.02 1 - 40 22 VAL N N 121.64 0.20 1 - 41 23 VAL H H 8.35 0.02 1 - 42 23 VAL N N 116.29 0.20 1 - 43 24 GLY H H 8.33 0.02 1 - 44 24 GLY N N 107.85 0.20 1 - 45 25 GLY H H 7.36 0.02 1 - 46 25 GLY N N 103.41 0.20 1 - 47 26 ARG H H 7.28 0.02 1 - 48 26 ARG N N 121.76 0.20 1 - 49 27 LYS H H 8.05 0.02 1 - 51 29 ILE H H 7.54 0.02 1 - 52 29 ILE N N 116.32 0.20 1 - 53 30 HIS H H 8.28 0.02 1 - 54 30 HIS N N 118.00 0.20 1 - 55 31 VAL H H 8.61 0.02 1 - 56 31 VAL N N 106.94 0.20 1 - 57 32 VAL H H 8.88 0.02 1 - 58 32 VAL N N 119.63 0.20 1 - 59 33 ALA H H 9.30 0.02 1 - 60 33 ALA N N 128.71 0.20 1 - 61 34 ALA H H 8.12 0.02 1 - 62 34 ALA N N 120.91 0.20 1 - 63 35 ALA H H 9.11 0.02 1 - 64 35 ALA N N 125.59 0.20 1 - 65 36 LYS H H 9.00 0.02 1 - 66 36 LYS N N 120.80 0.20 1 - 67 37 ASP H H 7.78 0.02 1 - 68 37 ASP N N 115.46 0.20 1 - 69 38 GLY H H 8.16 0.02 1 - 70 38 GLY N N 107.36 0.20 1 - 71 39 THR H H 7.70 0.02 1 - 72 39 THR N N 110.06 0.20 1 - 73 40 LEU H H 8.26 0.02 1 - 74 40 LEU N N 120.49 0.20 1 - 75 41 HIS H H 9.26 0.02 1 - 76 41 HIS N N 119.90 0.20 1 - 77 42 ALA H H 9.19 0.02 1 - 78 42 ALA N N 124.98 0.20 1 - 79 43 ARG H H 9.02 0.02 1 - 81 45 VAL H H 7.86 0.02 1 - 82 45 VAL N N 118.86 0.20 1 - 83 46 VAL H H 8.24 0.02 1 - 84 46 VAL N N 114.35 0.20 1 - 85 47 SER H H 6.48 0.02 1 - 86 47 SER N N 113.03 0.20 1 - 87 48 TRP H H 7.65 0.02 1 - 88 48 TRP N N 120.42 0.20 1 - 89 49 PHE H H 8.90 0.02 1 - 90 49 PHE N N 120.09 0.20 1 - 91 50 ASP H H 9.10 0.02 1 - 92 50 ASP N N 127.22 0.20 1 - 93 51 GLN H H 8.01 0.02 1 - 94 51 GLN N N 123.02 0.20 1 - 95 52 GLY H H 8.06 0.02 1 - 96 52 GLY N N 108.14 0.20 1 - 97 53 THR H H 8.65 0.02 1 - 98 53 THR N N 118.91 0.20 1 - 99 54 ARG H H 8.87 0.02 1 - 100 54 ARG N N 125.73 0.20 1 - 101 55 ASP H H 8.03 0.02 1 - 102 55 ASP N N 119.35 0.20 1 - 103 56 VAL H H 9.49 0.02 1 - 104 56 VAL N N 114.22 0.20 1 - 105 57 ILE H H 8.98 0.02 1 - 106 57 ILE N N 114.41 0.20 1 - 107 58 GLY H H 6.71 0.02 1 - 108 58 GLY N N 107.28 0.20 1 - 109 59 LEU H H 8.72 0.02 1 - 110 59 LEU N N 123.13 0.20 1 - 111 60 ARG H H 8.62 0.02 1 - 112 60 ARG N N 123.49 0.20 1 - 113 61 ILE H H 9.13 0.02 1 - 114 61 ILE N N 128.14 0.20 1 - 115 62 ALA H H 8.62 0.02 1 - 117 64 GLY H H 8.21 0.02 1 - 118 64 GLY N N 107.53 0.20 1 - 119 65 ALA H H 7.98 0.02 1 - 120 65 ALA N N 125.11 0.20 1 - 121 66 ILE H H 8.09 0.02 1 - 122 66 ILE N N 118.27 0.20 1 - 123 67 VAL H H 8.14 0.02 1 - 124 67 VAL N N 124.90 0.20 1 - 125 68 TRP H H 9.72 0.02 1 - 126 68 TRP N N 128.61 0.20 1 - 127 69 ALA H H 8.92 0.02 1 - 128 69 ALA N N 124.06 0.20 1 - 129 70 THR H H 8.74 0.02 1 - 131 72 ASP H H 8.74 0.02 1 - 132 72 ASP N N 111.87 0.20 1 - 133 73 HIS H H 8.34 0.02 1 - 134 73 HIS N N 124.75 0.20 1 - 135 74 LYS H H 8.42 0.02 1 - 136 74 LYS N N 127.27 0.20 1 - 137 75 VAL H H 9.46 0.02 1 - 138 75 VAL N N 125.24 0.20 1 - 139 76 LEU H H 8.20 0.02 1 - 140 76 LEU N N 129.54 0.20 1 - 141 77 THR H H 7.40 0.02 1 - 142 77 THR N N 115.95 0.20 1 - 143 78 GLU H H 8.18 0.02 1 - 144 78 GLU N N 119.74 0.20 1 - 145 79 TYR H H 7.73 0.02 1 - 146 79 TYR N N 116.90 0.20 1 - 147 80 GLY H H 7.36 0.02 1 - 148 80 GLY N N 106.53 0.20 1 - 149 81 TRP H H 9.13 0.02 1 - 150 81 TRP N N 125.43 0.20 1 - 151 82 ARG H H 9.41 0.02 1 - 152 82 ARG N N 124.24 0.20 1 - 153 83 ALA H H 8.84 0.02 1 - 154 83 ALA N N 125.63 0.20 1 - 155 84 ALA H H 9.34 0.02 1 - 156 84 ALA N N 125.45 0.20 1 - 157 85 GLY H H 9.75 0.02 1 - 158 85 GLY N N 101.95 0.20 1 - 159 86 GLU H H 8.15 0.02 1 - 160 86 GLU N N 117.23 0.20 1 - 161 87 LEU H H 7.21 0.02 1 - 162 87 LEU N N 119.44 0.20 1 - 163 88 ARG H H 9.11 0.02 1 - 164 88 ARG N N 120.41 0.20 1 - 165 89 LYS H H 8.45 0.02 1 - 166 89 LYS N N 119.49 0.20 1 - 167 90 GLY H H 8.86 0.02 1 - 168 90 GLY N N 114.66 0.20 1 - 169 91 ASP H H 8.18 0.02 1 - 170 91 ASP N N 121.37 0.20 1 - 171 92 ARG H H 8.82 0.02 1 - 172 92 ARG N N 117.71 0.20 1 - 173 93 VAL H H 8.86 0.02 1 - 174 93 VAL N N 115.00 0.20 1 - 175 94 ALA H H 8.54 0.02 1 - 176 94 ALA N N 125.81 0.20 1 - 177 95 VAL H H 8.87 0.02 1 - 178 95 VAL N N 115.24 0.20 1 - 179 96 ARG H H 8.15 0.02 1 - 180 96 ARG N N 119.40 0.20 1 - 181 97 ASP H H 8.89 0.02 1 - 182 97 ASP N N 130.93 0.20 1 - 183 98 VAL H H 8.46 0.02 1 - 184 98 VAL N N 125.78 0.20 1 - 185 99 GLU H H 8.22 0.02 1 - 186 99 GLU N N 118.59 0.20 1 - 187 100 THR H H 8.05 0.02 1 - 188 100 THR N N 106.04 0.20 1 - 189 101 GLY H H 8.20 0.02 1 - 190 101 GLY N N 110.88 0.20 1 - 191 102 GLU H H 7.54 0.02 1 - 192 102 GLU N N 118.15 0.20 1 - 193 103 LEU H H 8.39 0.02 1 - 194 103 LEU N N 121.27 0.20 1 - 195 104 ARG H H 9.09 0.02 1 - 196 104 ARG N N 126.48 0.20 1 - 197 105 TYR H H 8.35 0.02 1 - 198 105 TYR N N 116.06 0.20 1 - 199 106 SER H H 9.28 0.02 1 - 200 106 SER N N 118.06 0.20 1 - 201 107 VAL H H 8.35 0.02 1 - 202 107 VAL N N 121.80 0.20 1 - 203 108 ILE H H 8.76 0.02 1 - 204 108 ILE N N 123.03 0.20 1 - 205 109 ARG H H 9.53 0.02 1 - 206 109 ARG N N 129.96 0.20 1 - 207 110 GLU H H 7.66 0.02 1 - 208 110 GLU N N 116.66 0.20 1 - 209 111 VAL H H 8.72 0.02 1 - 210 111 VAL N N 125.35 0.20 1 - 211 112 LEU H H 9.77 0.02 1 - 213 114 THR H H 7.75 0.02 1 - 214 114 THR N N 112.55 0.20 1 - 215 115 ARG H H 9.16 0.02 1 - 216 115 ARG N N 123.01 0.20 1 - 217 116 ARG H H 8.40 0.02 1 - 218 116 ARG N N 118.83 0.20 1 - 219 117 ALA H H 8.75 0.02 1 - 220 117 ALA N N 124.67 0.20 1 - 221 118 ARG H H 8.74 0.02 1 - 222 118 ARG N N 120.58 0.20 1 - 223 119 THR H H 7.76 0.02 1 - 224 119 THR N N 111.16 0.20 1 - 225 120 PHE H H 8.98 0.02 1 - 226 120 PHE N N 114.41 0.20 1 - 227 121 GLY H H 9.53 0.02 1 - 228 121 GLY N N 107.38 0.20 1 - 229 122 LEU H H 8.43 0.02 1 - 230 122 LEU N N 118.48 0.20 1 - 231 123 GLU H H 7.09 0.02 1 - 232 123 GLU N N 118.19 0.20 1 - 233 124 VAL H H 8.86 0.02 1 - 234 124 VAL N N 129.06 0.20 1 - 235 125 GLU H H 8.15 0.02 1 - 236 125 GLU N N 128.36 0.20 1 - 237 126 GLU H H 8.54 0.02 1 - 238 126 GLU N N 120.72 0.20 1 - 239 127 LEU H H 9.42 0.02 1 - 240 127 LEU N N 120.44 0.20 1 - 241 128 HIS H H 7.10 0.02 1 - 242 128 HIS N N 107.31 0.20 1 - 243 129 THR H H 6.93 0.02 1 - 244 129 THR N N 105.10 0.20 1 - 245 130 LEU H H 9.13 0.02 1 - 246 130 LEU N N 111.30 0.20 1 - 247 131 VAL H H 7.58 0.02 1 - 248 131 VAL N N 119.24 0.20 1 - 249 132 ALA H H 9.73 0.02 1 - 250 132 ALA N N 134.67 0.20 1 - 251 133 GLU H H 8.99 0.02 1 - 252 133 GLU N N 117.68 0.20 1 - 253 134 GLY H H 7.23 0.02 1 - 254 134 GLY N N 99.68 0.20 1 - 255 135 VAL H H 8.06 0.02 1 - 256 135 VAL N N 122.12 0.20 1 - 257 136 VAL H H 8.28 0.02 1 - 258 136 VAL N N 126.08 0.20 1 - 259 137 VAL H H 9.37 0.02 1 - 260 137 VAL N N 118.37 0.20 1 - 261 138 HIS H H 8.66 0.02 1 - 262 138 HIS N N 120.30 0.20 1 - 263 139 ASN H H 7.82 0.02 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr16662.str.corr b/train_model/shifts/bmr16662.str.corr deleted file mode 100644 index add4154..0000000 --- a/train_model/shifts/bmr16662.str.corr +++ /dev/null @@ -1,2198 +0,0 @@ -data_16662 - -#Corrected using PDB structure: 1PZ4A -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.02 -0.04 0.07 N/A -0.48 -0.00 -# -#bmr16662.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr16662.str file): -#HA CA CB CO N HN -#N/A +0.02 +0.02 N/A -0.48 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 +/-0.15 +/-0.13 N/A +/-0.36 +/-0.08 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.918 0.966 0.996 N/A 0.821 0.721 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.140 0.789 0.672 N/A 1.820 0.411 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Solution NMR structure of apo Sterol Carrier Protein - 2 from Aedes aegypti (AeSCP-2) -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Singarapu 'Kiran Kumar' . . - 2 Radek James T. . - 3 Tonelli Marco . . - 4 Lan Que . . - 5 Markley John L. . - - stop_ - - _BMRB_accession_number 16662 - _BMRB_flat_file_name bmr16662.str - _Entry_type new - _Submission_date 2010-01-04 - _Accession_date 2010-01-04 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details . - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - residual_dipolar_couplings 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 801 - '13C chemical shifts' 375 - '15N chemical shifts' 113 - 'residual dipolar couplings' 87 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2010-05-05 original author . - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_citations - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title 'Differences in the structure and dynamics of the apo- and palmitate-ligated forms of Aedes aegypti sterol carrier protein 2 (AeSCP-2).' - _Citation_status published - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID 20356842 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Singarapu Kiran K. . - 2 Radek James T. . - 3 Tonelli Marco . . - 4 Markley John L. . - 5 Lan Que . . - - stop_ - - _Journal_abbreviation 'J. Biol. Chem.' - _Journal_name_full 'Journal of biological chemistry' - _Journal_volume . - _Journal_issue . - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first . - _Page_last . - _Year 2010 - _Details . - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name AeSCP-2 - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - entity $AeSCP-2 - - stop_ - - _System_molecular_weight . - _System_physical_state native - _System_oligomer_state ? - _System_paramagnetic no - _System_thiol_state . - _Database_query_date . - _Details . - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_AeSCP-2 - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common AeSCP-2 - _Molecular_mass 12287.329 - _Mol_thiol_state 'not present' - _Details . - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 110 - _Mol_residue_sequence -; -MSLKSDEVFAKIAKRLESID -PANRQVEHVYKFRITQGGKV -VKNWVMDLKNVKLVESDDAA -EATLTMEDDIMFAIGTGALP -AKEAMAQDKMEVDGQVELIF -LLEPFIASLK -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 SER 3 LEU 4 LYS 5 SER - 6 ASP 7 GLU 8 VAL 9 PHE 10 ALA - 11 LYS 12 ILE 13 ALA 14 LYS 15 ARG - 16 LEU 17 GLU 18 SER 19 ILE 20 ASP - 21 PRO 22 ALA 23 ASN 24 ARG 25 GLN - 26 VAL 27 GLU 28 HIS 29 VAL 30 TYR - 31 LYS 32 PHE 33 ARG 34 ILE 35 THR - 36 GLN 37 GLY 38 GLY 39 LYS 40 VAL - 41 VAL 42 LYS 43 ASN 44 TRP 45 VAL - 46 MET 47 ASP 48 LEU 49 LYS 50 ASN - 51 VAL 52 LYS 53 LEU 54 VAL 55 GLU - 56 SER 57 ASP 58 ASP 59 ALA 60 ALA - 61 GLU 62 ALA 63 THR 64 LEU 65 THR - 66 MET 67 GLU 68 ASP 69 ASP 70 ILE - 71 MET 72 PHE 73 ALA 74 ILE 75 GLY - 76 THR 77 GLY 78 ALA 79 LEU 80 PRO - 81 ALA 82 LYS 83 GLU 84 ALA 85 MET - 86 ALA 87 GLN 88 ASP 89 LYS 90 MET - 91 GLU 92 VAL 93 ASP 94 GLY 95 GLN - 96 VAL 97 GLU 98 LEU 99 ILE 100 PHE - 101 LEU 102 LEU 103 GLU 104 PRO 105 PHE - 106 ILE 107 ALA 108 SER 109 LEU 110 LYS - - stop_ - - _Sequence_homology_query_date 2010-05-08 - _Sequence_homology_query_revised_last_date 2010-05-08 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - BMRB 16665 AeSCP-2-PA 100.00 110 100.00 100.00 1.44e-56 - PDB 1PZ4 "The Structural Determination Of An Insect (Mosquito) Sterol Carrier Protein-2 With A Ligand Bound C16 Fatty Acid At 1.35 A Resolution" 100.00 116 100.00 100.00 1.89e-56 - PDB 2KSH "Solution Nmr Structure Of Apo Sterol Carrier Protein - 2 From Aedes Aegypti (Aescp-2)" 100.00 110 100.00 100.00 1.44e-56 - PDB 2KSI "Solution Nmr Structure Of Sterol Carrier Protein - 2 From Aedes Aegypti (Aescp-2) Complex With C16 Fatty Acid (Palmitate)" 100.00 110 100.00 100.00 1.44e-56 - GB AAN16392 "sterol carrier protein 2 variant 2 [Aedes aegypti]" 100.00 110 98.18 100.00 1.21e-55 - GB AAO34708 "sterol carrier protein 2 [Aedes aegypti]" 100.00 110 100.00 100.00 1.44e-56 - GB AAO43438 "sterol carrier protein 2 variant 2 [Culex quinquefasciatus]" 100.00 110 99.09 100.00 3.74e-56 - GB AAQ08007 "sterol carrier protein-2 [Aedes aegypti]" 100.00 110 100.00 100.00 1.44e-56 - GB ACT78578 "sterol carrier protein-2 [Aedes aegypti]" 100.00 110 100.00 100.00 1.44e-56 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $AeSCP-2 'yellow fever mosquito' 7159 Eukaryota Metazoa Aedes aegypti - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $AeSCP-2 'recombinant technology' . Escherichia coli . 'pGEX-4T-2 tag' - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $AeSCP-2 2 mM '[U-100% 13C; U-100% 15N]' - H2O 93 % 'natural abundance' - D2O 7 % 'natural abundance' - - stop_ - -save_ - - -save_sample_2 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $AeSCP-2 1 mM '[U-100% 15N]' - H2O 93 % 'natural abundance' - D2O 7 % 'natural abundance' - - stop_ - -save_ - - -save_sample_3 - _Saveframe_category sample - - _Sample_type 'filamentous virus' - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - AeSCP-2 1 mM '[U-100% 15N]' - H2O 93 % 'natural abundance' - D2O 7 % 'natural abundance' - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_CYANA - _Saveframe_category software - - _Name CYANA - _Version 3.0 - - loop_ - _Vendor - _Address - _Electronic_address - - 'P.GUNTERT ET AL.' . . - - stop_ - - loop_ - _Task - - 'structure solution' - - stop_ - - _Details . - -save_ - - -save_Molmol - _Saveframe_category software - - _Name Molmol - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Koradi, Billeter and Wuthrich' . . - - stop_ - - loop_ - _Task - - 'data analysis' - - stop_ - - _Details . - -save_ - - -save_NMRDraw - _Saveframe_category software - - _Name NMRDraw - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . - - stop_ - - loop_ - _Task - - processing - - stop_ - - _Details . - -save_ - - -save_NMRPipe - _Saveframe_category software - - _Name NMRPipe - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . - - stop_ - - loop_ - _Task - - processing - - stop_ - - _Details . - -save_ - - -save_PINE - _Saveframe_category software - - _Name PINE - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Bahrami, Markley, Assadi, and Eghbalnia' . . - - stop_ - - loop_ - _Task - - 'chemical shift assignment' - - stop_ - - _Details . - -save_ - - -save_PSVS - _Saveframe_category software - - _Name PSVS - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Bhattacharya and Montelione' . . - - stop_ - - loop_ - _Task - - 'data analysis' - - stop_ - - _Details . - -save_ - - -save_TALOS - _Saveframe_category software - - _Name TALOS - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Cornilescu, Delaglio and Bax' . . - - stop_ - - loop_ - _Task - - 'data analysis' - - stop_ - - _Details . - -save_ - - -save_VNMRJ - _Saveframe_category software - - _Name VNMRJ - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - Varian . . - - stop_ - - loop_ - _Task - - collection - - stop_ - - _Details . - -save_ - - -save_XEASY - _Saveframe_category software - - _Name XEASY - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Bartels et al.' . . - - stop_ - - loop_ - _Task - - 'data analysis' - - stop_ - - _Details . - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model INOVA - _Field_strength 900 - _Details . - -save_ - - -save_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model INOVA - _Field_strength 600 - _Details . - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_2D_1H-15N_HSQC_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $sample_1 - -save_ - - -save_2D_1H-13C_HSQC_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-13C HSQC' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCACB_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCACB' - _Sample_label $sample_1 - -save_ - - -save_3D_CBCA(CO)NH_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D CBCA(CO)NH' - _Sample_label $sample_1 - -save_ - - -save_3D_HCCH-TOCSY_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HCCH-TOCSY' - _Sample_label $sample_1 - -save_ - - -save_3D_H(CCO)NH_6 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D H(CCO)NH' - _Sample_label $sample_1 - -save_ - - -save_3D_1H-15N_NOESY_7 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 1H-15N NOESY' - _Sample_label $sample_1 - -save_ - - -save_3D_1H-13C_NOESY_8 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 1H-13C NOESY' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCO_9 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCO' - _Sample_label $sample_1 - -save_ - - -save_2D_1H-15N_HSQC_10 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $sample_2 - -save_ - - -save_2D_1H-15N_TROSY_11 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N TROSY' - _Sample_label $sample_2 - -save_ - - -save_2D_1H-15N_HSQC_12 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $sample_3 - -save_ - - -save_2D_1H-15N_TROSY_13 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N TROSY' - _Sample_label $sample_3 - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - 'ionic strength' 10 . mM - pH 7.8 . pH - pressure 1 . atm - temperature 298 . K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 - DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 - DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# The values other than 1 are used for those atoms with different # -# chemical shifts that cannot be assigned to stereospecific atoms # -# or to specific residues or chains. # -# # -# Index Value Definition # -# # -# 1 Unique (including isolated methyl protons, # -# geminal atoms, and geminal methyl # -# groups with identical chemical shifts) # -# (e.g. ILE HD11, HD12, HD13 protons) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups (e.g. ASP HB2 and HB3 # -# protons, LEU CD1 and CD2 carbons, or # -# LEU HD11, HD12, HD13 and HD21, HD22, # -# HD23 methyl protons) # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. TYR HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. LYS HG and # -# HD protons or TRP HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # -# 6 Intermolecular ambiguities (e.g. ASP 31 CA # -# in monomer 1 and ASP 31 CA in monomer 2 # -# of an asymmetrical homodimer, duplex # -# DNA assignments, or other assignments # -# that may apply to atoms in one or more # -# molecule in the molecular assembly) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Experiment_label - - '2D 1H-15N HSQC' - '3D HNCACB' - '3D CBCA(CO)NH' - '3D HCCH-TOCSY' - '3D H(CCO)NH' - '3D 1H-15N NOESY' - '3D 1H-13C NOESY' - '3D HNCO' - - stop_ - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name entity - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 2 SER H H 7.29 0.000 1 - 2 2 SER HA H 4.51 0.008 1 - 3 2 SER HB2 H 3.78 0.007 2 - 4 2 SER HB3 H 3.83 0.008 2 - 5 2 SER CA C 58.03 0.000 1 - 6 2 SER CB C 63.65 0.000 1 - 7 3 LEU H H 8.47 0.017 1 - 8 3 LEU HA H 4.59 0.009 1 - 9 3 LEU HB2 H 1.68 0.009 2 - 10 3 LEU HB3 H 1.83 0.012 2 - 11 3 LEU HD1 H 0.80 0.007 2 - 12 3 LEU HD2 H 0.89 0.007 2 - 13 3 LEU HG H 1.56 0.003 1 - 14 3 LEU CA C 53.82 0.000 1 - 15 3 LEU CB C 41.69 0.000 1 - 16 3 LEU CD1 C 22.90 0.000 1 - 17 3 LEU CD2 C 26.63 0.000 1 - 18 3 LEU CG C 26.35 0.000 1 - 19 3 LEU N N 125.77 0.000 1 - 20 4 LYS H H 10.72 0.015 1 - 21 4 LYS HA H 3.90 0.005 1 - 22 4 LYS HB2 H 1.28 0.009 2 - 23 4 LYS HB3 H 1.52 0.008 2 - 24 4 LYS HD2 H 1.13 0.006 2 - 25 4 LYS HD3 H 1.33 0.011 2 - 26 4 LYS HE2 H 2.43 0.003 2 - 27 4 LYS HE3 H 2.42 0.006 2 - 28 4 LYS HG2 H 1.06 0.006 2 - 29 4 LYS HG3 H 1.30 0.000 2 - 30 4 LYS CA C 59.40 0.000 1 - 31 4 LYS CB C 31.89 0.000 1 - 32 4 LYS CD C 28.84 0.000 1 - 33 4 LYS CE C 41.26 0.000 1 - 34 4 LYS CG C 24.81 0.000 1 - 35 4 LYS N N 130.11 0.000 1 - 36 5 SER H H 10.88 0.004 1 - 37 5 SER HA H 3.87 0.008 1 - 38 5 SER HB2 H 4.06 0.004 2 - 39 5 SER HB3 H 4.32 0.005 2 - 40 5 SER HG H 6.25 0.007 1 - 41 5 SER CA C 61.81 0.000 1 - 42 5 SER CB C 63.07 0.000 1 - 43 5 SER N N 111.25 0.000 1 - 44 6 ASP H H 7.83 0.011 1 - 45 6 ASP HA H 4.73 0.008 1 - 46 6 ASP HB2 H 2.88 0.008 2 - 47 6 ASP HB3 H 3.01 0.006 2 - 48 6 ASP CA C 58.77 0.000 1 - 49 6 ASP CB C 39.55 0.000 1 - 50 6 ASP N N 125.21 0.000 1 - 51 7 GLU H H 7.75 0.006 1 - 52 7 GLU HA H 4.19 0.002 1 - 53 7 GLU HB2 H 2.09 0.005 2 - 54 7 GLU HB3 H 2.28 0.007 2 - 55 7 GLU HG2 H 2.29 0.007 2 - 56 7 GLU HG3 H 2.39 0.005 2 - 57 7 GLU CA C 58.87 0.000 1 - 58 7 GLU CB C 30.31 0.000 1 - 59 7 GLU CG C 36.12 0.000 1 - 60 7 GLU N N 118.13 0.000 1 - 61 8 VAL H H 7.02 0.002 1 - 62 8 VAL HA H 3.34 0.004 1 - 63 8 VAL HB H 1.76 0.012 1 - 64 8 VAL HG1 H 0.21 0.008 2 - 65 8 VAL HG2 H 0.78 0.010 2 - 66 8 VAL CA C 65.42 0.000 1 - 67 8 VAL CB C 31.00 0.000 1 - 68 8 VAL CG1 C 20.53 0.000 1 - 69 8 VAL CG2 C 22.57 0.000 1 - 70 8 VAL N N 117.63 0.000 1 - 71 9 PHE H H 7.41 0.012 1 - 72 9 PHE HA H 3.50 0.008 1 - 73 9 PHE HB2 H 1.78 0.005 2 - 74 9 PHE HB3 H 1.98 0.004 2 - 75 9 PHE HD1 H 6.52 0.009 1 - 76 9 PHE HD2 H 6.52 0.009 1 - 77 9 PHE HE1 H 6.39 0.011 1 - 78 9 PHE HE2 H 6.39 0.011 1 - 79 9 PHE HZ H 6.46 0.001 1 - 80 9 PHE CA C 63.35 0.000 1 - 81 9 PHE CB C 37.29 0.000 1 - 82 9 PHE CD1 C 129.56 0.000 1 - 83 9 PHE CE1 C 127.31 0.000 1 - 84 9 PHE CZ C 127.25 0.000 1 - 85 9 PHE N N 117.37 0.000 1 - 86 10 ALA H H 7.92 0.009 1 - 87 10 ALA HA H 4.18 0.003 1 - 88 10 ALA HB H 1.50 0.001 1 - 89 10 ALA CA C 55.28 0.000 1 - 90 10 ALA CB C 17.56 0.000 1 - 91 10 ALA N N 122.34 0.000 1 - 92 11 LYS H H 7.35 0.005 1 - 93 11 LYS HA H 4.02 0.005 1 - 94 11 LYS HB2 H 1.70 0.006 2 - 95 11 LYS HB3 H 2.00 0.001 2 - 96 11 LYS HD2 H 1.55 0.000 2 - 97 11 LYS HD3 H 1.55 0.000 2 - 98 11 LYS HE2 H 2.82 0.010 2 - 99 11 LYS HE3 H 2.84 0.009 2 - 100 11 LYS HG2 H 1.42 0.002 2 - 101 11 LYS HG3 H 1.74 0.000 2 - 102 11 LYS CA C 59.52 0.000 1 - 103 11 LYS CB C 32.86 0.000 1 - 104 11 LYS CD C 29.25 0.000 1 - 105 11 LYS CE C 42.13 0.000 1 - 106 11 LYS CG C 25.88 0.000 1 - 107 11 LYS N N 118.38 0.000 1 - 108 12 ILE H H 8.43 0.009 1 - 109 12 ILE HA H 3.27 0.005 1 - 110 12 ILE HB H 1.71 0.004 1 - 111 12 ILE HD1 H 0.01 0.002 1 - 112 12 ILE HG12 H 1.58 0.005 2 - 113 12 ILE HG13 H 0.56 0.009 2 - 114 12 ILE HG2 H 0.77 0.005 1 - 115 12 ILE CA C 66.13 0.000 1 - 116 12 ILE CB C 37.34 0.000 1 - 117 12 ILE CD1 C 13.48 0.000 1 - 118 12 ILE CG1 C 29.43 0.000 1 - 119 12 ILE CG2 C 18.34 0.000 1 - 120 12 ILE N N 122.74 0.000 1 - 121 13 ALA H H 8.19 0.009 1 - 122 13 ALA HA H 3.81 0.007 1 - 123 13 ALA HB H 1.56 0.008 1 - 124 13 ALA CA C 55.74 0.000 1 - 125 13 ALA CB C 17.63 0.000 1 - 126 13 ALA N N 120.57 0.000 1 - 127 14 LYS H H 7.23 0.013 1 - 128 14 LYS HA H 4.13 0.003 1 - 129 14 LYS HB2 H 1.90 0.001 1 - 130 14 LYS HB3 H 1.90 0.001 1 - 131 14 LYS HD2 H 1.70 0.006 2 - 132 14 LYS HD3 H 1.71 0.000 2 - 133 14 LYS HE2 H 2.94 0.001 2 - 134 14 LYS HE3 H 2.95 0.000 2 - 135 14 LYS HG2 H 1.51 0.006 2 - 136 14 LYS HG3 H 1.51 0.004 2 - 137 14 LYS CA C 58.09 0.000 1 - 138 14 LYS CB C 31.62 0.061 1 - 139 14 LYS CD C 28.18 0.000 1 - 140 14 LYS CE C 41.80 0.000 1 - 141 14 LYS CG C 24.23 0.000 1 - 142 14 LYS N N 115.52 0.020 1 - 143 15 ARG H H 8.10 0.007 1 - 144 15 ARG HA H 4.31 0.007 1 - 145 15 ARG HB2 H 1.81 0.006 2 - 146 15 ARG HB3 H 2.19 0.001 2 - 147 15 ARG HD2 H 3.03 0.006 2 - 148 15 ARG HD3 H 3.03 0.000 2 - 149 15 ARG HG2 H 1.41 0.007 2 - 150 15 ARG HG3 H 1.42 0.004 2 - 151 15 ARG CA C 56.48 0.000 1 - 152 15 ARG CB C 28.97 0.000 1 - 153 15 ARG CD C 41.81 0.000 1 - 154 15 ARG CG C 27.81 0.000 1 - 155 15 ARG N N 122.77 0.000 1 - 156 16 LEU H H 8.15 0.005 1 - 157 16 LEU HA H 3.90 0.002 1 - 158 16 LEU HB2 H 1.87 0.016 2 - 159 16 LEU HB3 H 1.42 0.007 2 - 160 16 LEU HD1 H 0.58 0.005 2 - 161 16 LEU HD2 H 0.70 0.008 2 - 162 16 LEU HG H 2.06 0.011 1 - 163 16 LEU CA C 56.87 0.000 1 - 164 16 LEU CB C 39.89 0.000 1 - 165 16 LEU CD1 C 22.73 0.000 1 - 166 16 LEU CD2 C 24.92 0.000 1 - 167 16 LEU CG C 26.48 0.000 1 - 168 16 LEU N N 118.74 0.000 1 - 169 17 GLU H H 7.45 0.006 1 - 170 17 GLU HA H 4.12 0.009 1 - 171 17 GLU HB2 H 2.20 0.004 2 - 172 17 GLU HB3 H 2.21 0.000 2 - 173 17 GLU HG2 H 2.31 0.003 2 - 174 17 GLU HG3 H 2.66 0.006 2 - 175 17 GLU CA C 58.16 0.000 1 - 176 17 GLU CB C 29.57 0.000 1 - 177 17 GLU CG C 36.43 0.000 1 - 178 17 GLU N N 114.66 0.000 1 - 179 18 SER H H 7.39 0.002 1 - 180 18 SER HA H 4.67 0.008 1 - 181 18 SER HB2 H 3.94 0.006 2 - 182 18 SER HB3 H 4.03 0.001 2 - 183 18 SER CA C 57.70 0.000 1 - 184 18 SER CB C 63.33 0.000 1 - 185 18 SER N N 109.66 0.000 1 - 186 19 ILE H H 6.98 0.007 1 - 187 19 ILE HA H 3.87 0.005 1 - 188 19 ILE HB H 1.81 0.005 1 - 189 19 ILE HD1 H 0.87 0.005 1 - 190 19 ILE HG12 H 1.60 0.001 2 - 191 19 ILE HG13 H 1.20 0.004 2 - 192 19 ILE HG2 H 0.74 0.005 1 - 193 19 ILE CA C 63.09 0.000 1 - 194 19 ILE CB C 38.35 0.000 1 - 195 19 ILE CD1 C 15.00 0.000 1 - 196 19 ILE CG1 C 29.46 0.000 1 - 197 19 ILE CG2 C 16.85 0.058 1 - 198 19 ILE N N 121.86 0.000 1 - 199 20 ASP H H 8.91 0.004 1 - 200 20 ASP HA H 5.10 0.009 1 - 201 20 ASP HB2 H 2.94 0.011 2 - 202 20 ASP HB3 H 2.66 0.004 2 - 203 20 ASP CA C 49.64 0.000 1 - 204 20 ASP CB C 42.24 0.000 1 - 206 21 PRO HA H 4.06 0.007 1 - 207 21 PRO HB2 H 1.97 0.002 2 - 208 21 PRO HB3 H 2.37 0.001 2 - 209 21 PRO HD2 H 4.08 0.000 2 - 210 21 PRO HD3 H 3.98 0.004 2 - 211 21 PRO HG2 H 1.99 0.004 2 - 212 21 PRO HG3 H 2.06 0.005 2 - 213 21 PRO CA C 64.06 0.000 1 - 214 21 PRO CB C 32.32 0.000 1 - 215 21 PRO CD C 51.20 0.000 1 - 216 21 PRO CG C 27.09 0.000 1 - 217 22 ALA H H 8.00 0.020 1 - 218 22 ALA HA H 4.34 0.008 1 - 219 22 ALA HB H 1.40 0.004 1 - 220 22 ALA CA C 52.16 0.000 1 - 221 22 ALA CB C 19.34 0.000 1 - 222 22 ALA N N 117.72 0.000 1 - 223 23 ASN H H 7.95 0.001 1 - 224 23 ASN HA H 4.95 0.003 1 - 225 23 ASN HB2 H 2.38 0.007 2 - 226 23 ASN HB3 H 2.64 0.008 2 - 227 23 ASN HD21 H 7.83 0.008 2 - 228 23 ASN HD22 H 6.82 0.006 2 - 229 23 ASN CA C 51.92 0.000 1 - 230 23 ASN CB C 39.82 0.000 1 - 231 23 ASN N N 119.02 0.000 1 - 232 23 ASN ND2 N 113.72 0.000 1 - 233 24 ARG H H 8.84 0.018 1 - 234 24 ARG HA H 4.33 0.007 1 - 235 24 ARG HB2 H 1.46 0.016 2 - 236 24 ARG HB3 H 1.81 0.004 2 - 237 24 ARG HD2 H 3.22 0.006 2 - 238 24 ARG HD3 H 3.23 0.000 2 - 239 24 ARG HG2 H 1.50 0.000 2 - 240 24 ARG HG3 H 1.86 0.004 2 - 241 24 ARG CA C 53.84 0.000 1 - 242 24 ARG CB C 28.96 0.000 1 - 243 24 ARG CD C 39.75 0.000 1 - 244 24 ARG CG C 23.09 0.000 1 - 245 24 ARG N N 120.42 0.000 1 - 246 25 GLN H H 9.51 0.005 1 - 247 25 GLN HA H 4.56 0.003 1 - 248 25 GLN HB2 H 1.71 0.005 2 - 249 25 GLN HB3 H 2.41 0.012 2 - 250 25 GLN HE21 H 7.32 0.006 2 - 251 25 GLN HE22 H 6.93 0.002 2 - 252 25 GLN HG2 H 2.33 0.013 2 - 253 25 GLN HG3 H 2.46 0.006 2 - 254 25 GLN CA C 56.97 0.000 1 - 255 25 GLN CB C 32.87 0.000 1 - 256 25 GLN CG C 34.42 0.000 1 - 257 25 GLN N N 119.12 0.000 1 - 258 25 GLN NE2 N 112.37 0.000 1 - 259 26 VAL H H 8.47 0.007 1 - 260 26 VAL HA H 4.29 0.000 1 - 261 26 VAL HB H 2.05 0.000 1 - 262 26 VAL HG1 H 1.04 0.009 2 - 263 26 VAL HG2 H 1.19 0.009 2 - 264 26 VAL CA C 62.14 0.000 1 - 265 26 VAL CB C 34.85 0.000 1 - 266 26 VAL CG1 C 21.72 0.000 1 - 267 26 VAL CG2 C 23.87 0.000 1 - 268 26 VAL N N 119.54 0.000 1 - 269 27 GLU H H 8.69 0.026 1 - 270 27 GLU HA H 4.33 0.008 1 - 271 27 GLU HB2 H 1.56 0.001 2 - 272 27 GLU HB3 H 1.83 0.003 2 - 273 27 GLU HG2 H 1.79 0.005 2 - 274 27 GLU HG3 H 1.85 0.011 2 - 275 27 GLU CA C 53.93 0.000 1 - 276 27 GLU CB C 30.91 0.000 1 - 277 27 GLU CG C 37.60 0.000 1 - 278 27 GLU N N 125.80 0.053 1 - 279 28 HIS H H 6.24 0.016 1 - 280 28 HIS HA H 4.99 0.009 1 - 281 28 HIS HB2 H 2.50 0.006 2 - 282 28 HIS HB3 H 2.60 0.006 2 - 283 28 HIS HD2 H 6.71 0.007 1 - 284 28 HIS HE1 H 8.09 0.000 1 - 285 28 HIS CA C 54.61 0.131 1 - 286 28 HIS CB C 33.42 0.000 1 - 287 28 HIS N N 115.00 0.000 1 - 288 29 VAL H H 8.66 0.007 1 - 289 29 VAL HA H 4.79 0.010 1 - 290 29 VAL HB H 1.98 0.005 1 - 291 29 VAL HG1 H 0.97 0.008 2 - 292 29 VAL HG2 H 0.99 0.010 2 - 293 29 VAL CA C 62.66 0.000 1 - 294 29 VAL CB C 33.38 0.000 1 - 295 29 VAL CG1 C 20.86 0.177 1 - 296 29 VAL CG2 C 21.41 0.000 1 - 297 29 VAL N N 120.79 0.000 1 - 298 30 TYR H H 8.73 0.003 1 - 299 30 TYR HA H 5.12 0.006 1 - 300 30 TYR HB2 H 2.36 0.001 2 - 301 30 TYR HB3 H 2.76 0.001 2 - 302 30 TYR HD1 H 6.85 0.008 1 - 303 30 TYR HD2 H 6.85 0.008 1 - 304 30 TYR HE1 H 6.18 0.010 1 - 305 30 TYR HE2 H 6.18 0.010 1 - 306 30 TYR CA C 56.49 0.000 1 - 307 30 TYR CB C 42.82 0.000 1 - 308 30 TYR CD1 C 131.44 0.000 1 - 309 30 TYR CE1 C 115.58 0.000 1 - 310 30 TYR N N 125.69 0.000 1 - 311 31 LYS H H 8.64 0.012 1 - 312 31 LYS HA H 5.77 0.003 1 - 313 31 LYS HB2 H 1.35 0.002 2 - 314 31 LYS HB3 H 1.95 0.002 2 - 315 31 LYS HD2 H 1.61 0.003 1 - 316 31 LYS HD3 H 1.61 0.000 1 - 317 31 LYS HE2 H 2.81 0.002 2 - 318 31 LYS HE3 H 2.57 0.004 2 - 319 31 LYS HG2 H 1.12 0.003 2 - 320 31 LYS HG3 H 1.75 0.004 2 - 321 31 LYS CA C 53.87 0.000 1 - 322 31 LYS CB C 35.18 0.000 1 - 323 31 LYS CD C 29.10 0.000 1 - 324 31 LYS CE C 41.80 0.000 1 - 325 31 LYS CG C 24.18 0.112 1 - 326 31 LYS N N 122.14 0.000 1 - 327 32 PHE H H 10.06 0.011 1 - 328 32 PHE HA H 5.38 0.013 1 - 329 32 PHE HB2 H 3.11 0.005 2 - 330 32 PHE HB3 H 3.31 0.009 2 - 331 32 PHE HD1 H 7.34 0.009 1 - 332 32 PHE HD2 H 7.34 0.009 1 - 333 32 PHE HE1 H 7.13 0.010 1 - 334 32 PHE HE2 H 7.13 0.010 1 - 335 32 PHE HZ H 6.72 0.013 1 - 336 32 PHE CA C 56.03 0.000 1 - 337 32 PHE CB C 41.59 0.000 1 - 338 32 PHE CD1 C 131.05 0.000 1 - 339 32 PHE CE1 C 128.59 0.000 1 - 340 32 PHE CZ C 125.63 0.000 1 - 341 32 PHE N N 125.10 0.000 1 - 342 33 ARG H H 9.85 0.008 1 - 343 33 ARG HA H 5.00 0.007 1 - 344 33 ARG HB2 H 1.76 0.012 2 - 345 33 ARG HB3 H 2.03 0.005 2 - 346 33 ARG HD2 H 3.11 0.000 2 - 347 33 ARG HD3 H 3.08 0.006 2 - 348 33 ARG HG2 H 1.46 0.006 2 - 349 33 ARG HG3 H 1.68 0.003 2 - 350 33 ARG CA C 55.27 0.000 1 - 351 33 ARG CB C 30.87 0.000 1 - 352 33 ARG CD C 44.10 0.000 1 - 353 33 ARG CG C 26.48 0.000 1 - 354 33 ARG N N 126.22 0.000 1 - 355 34 ILE H H 9.06 0.014 1 - 356 34 ILE HA H 5.18 0.007 1 - 357 34 ILE HB H 2.24 0.000 1 - 358 34 ILE HD1 H 1.05 0.005 1 - 359 34 ILE HG12 H 1.68 0.003 2 - 360 34 ILE HG13 H 1.96 0.006 2 - 361 34 ILE HG2 H 1.09 0.001 1 - 362 34 ILE CA C 57.48 0.000 1 - 363 34 ILE CB C 36.31 0.000 1 - 364 34 ILE CD1 C 9.42 0.000 1 - 365 34 ILE CG1 C 26.69 0.000 1 - 366 34 ILE CG2 C 17.95 0.000 1 - 367 34 ILE N N 123.73 0.000 1 - 368 35 THR H H 9.09 0.007 1 - 369 35 THR HA H 5.37 0.006 1 - 370 35 THR HB H 3.69 0.004 1 - 371 35 THR HG2 H 0.80 0.004 1 - 372 35 THR CA C 59.36 0.000 1 - 373 35 THR CB C 71.32 0.000 1 - 374 35 THR CG2 C 21.14 0.000 1 - 375 35 THR N N 118.02 0.000 1 - 376 36 GLN H H 8.73 0.006 1 - 377 36 GLN HA H 4.89 0.002 1 - 378 36 GLN HB2 H 1.88 0.002 2 - 379 36 GLN HB3 H 2.04 0.002 2 - 380 36 GLN HE21 H 7.62 0.009 2 - 381 36 GLN HE22 H 6.81 0.009 2 - 382 36 GLN HG2 H 2.29 0.013 2 - 383 36 GLN HG3 H 2.31 0.000 2 - 384 36 GLN CA C 56.00 0.000 1 - 386 36 GLN CG C 34.72 0.000 1 - 387 36 GLN N N 118.34 0.000 1 - 388 36 GLN NE2 N 112.03 0.000 1 - 389 37 GLY H H 10.62 0.002 1 - 390 37 GLY HA2 H 3.94 0.013 2 - 391 37 GLY HA3 H 3.93 0.007 2 - 392 37 GLY CA C 47.02 0.000 1 - 393 37 GLY N N 122.12 0.000 1 - 394 38 GLY H H 9.42 0.002 1 - 395 38 GLY HA2 H 3.51 0.009 2 - 396 38 GLY HA3 H 4.22 0.004 2 - 397 38 GLY CA C 44.94 0.000 1 - 398 38 GLY N N 105.82 0.000 1 - 399 39 LYS H H 7.29 0.007 1 - 400 39 LYS HA H 4.57 0.007 1 - 401 39 LYS HB2 H 1.79 0.004 2 - 402 39 LYS HB3 H 1.74 0.006 2 - 403 39 LYS HD2 H 1.65 0.000 2 - 404 39 LYS HD3 H 1.65 0.000 2 - 405 39 LYS HE2 H 2.93 0.003 1 - 406 39 LYS HE3 H 2.93 0.000 1 - 407 39 LYS HG2 H 1.34 0.000 2 - 408 39 LYS HG3 H 1.34 0.001 2 - 409 39 LYS CA C 54.09 0.000 1 - 410 39 LYS CB C 34.01 0.000 1 - 411 39 LYS CD C 28.94 0.000 1 - 412 39 LYS CE C 41.80 0.000 1 - 413 39 LYS CG C 24.42 0.000 1 - 414 39 LYS N N 119.76 0.000 1 - 415 40 VAL H H 8.83 0.011 1 - 416 40 VAL HA H 3.64 0.005 1 - 417 40 VAL HB H 1.91 0.004 1 - 418 40 VAL HG1 H 0.76 0.013 2 - 419 40 VAL HG2 H 0.88 0.005 2 - 420 40 VAL CA C 64.81 0.000 1 - 421 40 VAL CB C 31.42 0.000 1 - 422 40 VAL CG1 C 21.35 0.000 1 - 423 40 VAL CG2 C 22.11 0.000 1 - 424 40 VAL N N 123.86 0.000 1 - 425 41 VAL H H 9.26 0.004 1 - 426 41 VAL HA H 4.48 0.009 1 - 427 41 VAL HB H 2.17 0.013 1 - 428 41 VAL HG1 H 0.85 0.005 2 - 429 41 VAL HG2 H 0.98 0.004 2 - 430 41 VAL CA C 61.57 0.000 1 - 431 41 VAL CB C 33.78 0.000 1 - 432 41 VAL CG1 C 20.19 0.000 1 - 433 41 VAL CG2 C 22.12 0.000 1 - 434 41 VAL N N 122.25 0.000 1 - 435 42 LYS H H 7.65 0.013 1 - 436 42 LYS HA H 4.25 0.001 1 - 437 42 LYS HB2 H 1.31 0.006 2 - 438 42 LYS HB3 H 1.51 0.001 2 - 439 42 LYS HD2 H 1.65 0.007 2 - 440 42 LYS HD3 H 1.64 0.008 2 - 441 42 LYS HE2 H 2.57 0.006 2 - 442 42 LYS HE3 H 2.66 0.009 2 - 443 42 LYS HG2 H 0.84 0.006 2 - 444 42 LYS HG3 H 1.02 0.003 2 - 445 42 LYS CA C 57.53 0.000 1 - 446 42 LYS CB C 36.86 0.000 1 - 447 42 LYS CD C 29.90 0.000 1 - 448 42 LYS CE C 41.80 0.000 1 - 449 42 LYS CG C 25.76 0.000 1 - 450 42 LYS N N 120.96 0.000 1 - 451 43 ASN H H 7.83 0.006 1 - 452 43 ASN HA H 5.69 0.008 1 - 453 43 ASN HB2 H 2.32 0.012 2 - 454 43 ASN HB3 H 2.29 0.005 2 - 455 43 ASN HD21 H 6.26 0.009 2 - 456 43 ASN HD22 H 7.09 0.007 2 - 457 43 ASN CA C 52.37 0.000 1 - 458 43 ASN CB C 43.51 0.000 1 - 459 43 ASN N N 120.26 0.000 1 - 460 43 ASN ND2 N 111.47 0.000 1 - 461 44 TRP H H 9.30 0.003 1 - 462 44 TRP HA H 5.22 0.004 1 - 463 44 TRP HB2 H 2.73 0.006 2 - 464 44 TRP HB3 H 2.73 0.000 2 - 465 44 TRP HD1 H 6.07 0.003 1 - 466 44 TRP HE1 H 10.06 0.012 1 - 467 44 TRP HE3 H 6.92 0.000 1 - 468 44 TRP HH2 H 7.03 0.000 1 - 469 44 TRP HZ2 H 7.24 0.003 1 - 470 44 TRP HZ3 H 6.83 0.004 1 - 471 44 TRP CA C 55.30 0.000 1 - 472 44 TRP CB C 33.71 0.000 1 - 473 44 TRP CD1 C 125.02 0.000 1 - 474 44 TRP CE3 C 117.22 0.000 1 - 475 44 TRP CH2 C 122.32 0.000 1 - 476 44 TRP CZ2 C 111.93 0.000 1 - 477 44 TRP CZ3 C 119.30 0.000 1 - 478 44 TRP N N 120.31 0.000 1 - 479 44 TRP NE1 N 130.06 0.000 1 - 480 45 VAL H H 9.80 0.003 1 - 481 45 VAL HA H 4.92 0.010 1 - 482 45 VAL HB H 2.00 0.008 1 - 483 45 VAL HG1 H 0.86 0.011 2 - 484 45 VAL HG2 H 0.87 0.008 2 - 485 45 VAL CA C 62.32 0.000 1 - 486 45 VAL CB C 33.56 0.000 1 - 487 45 VAL CG1 C 21.25 0.000 1 - 488 45 VAL CG2 C 22.69 0.000 1 - 489 45 VAL N N 122.20 0.000 1 - 490 46 MET H H 9.70 0.006 1 - 491 46 MET HA H 5.01 0.006 1 - 492 46 MET HB2 H 1.79 0.001 2 - 493 46 MET HB3 H 2.86 0.003 2 - 494 46 MET HE H 2.03 0.002 1 - 495 46 MET HG2 H 2.18 0.003 2 - 496 46 MET HG3 H 2.37 0.002 2 - 497 46 MET CA C 54.29 0.000 1 - 498 46 MET CB C 35.97 0.000 1 - 499 46 MET CE C 17.70 0.000 1 - 500 46 MET CG C 31.34 0.070 1 - 501 46 MET N N 128.88 0.000 1 - 502 47 ASP H H 9.26 0.006 1 - 503 47 ASP HA H 4.92 0.005 1 - 504 47 ASP HB2 H 2.54 0.019 2 - 505 47 ASP HB3 H 3.24 0.005 2 - 506 47 ASP CA C 52.39 0.000 1 - 507 47 ASP CB C 41.36 0.000 1 - 508 47 ASP N N 126.74 0.000 1 - 509 48 LEU H H 8.33 0.008 1 - 510 48 LEU HA H 4.50 0.005 1 - 511 48 LEU HB2 H 2.15 0.012 2 - 512 48 LEU HB3 H 2.55 0.001 2 - 513 48 LEU HD1 H 0.86 0.010 2 - 514 48 LEU HD2 H 0.86 0.013 2 - 515 48 LEU HG H 1.04 0.004 1 - 516 48 LEU CA C 54.71 0.000 1 - 517 48 LEU CB C 41.32 0.000 1 - 518 48 LEU CD1 C 22.79 0.051 1 - 519 48 LEU CD2 C 23.23 0.000 1 - 520 48 LEU CG C 26.79 0.000 1 - 521 48 LEU N N 120.78 0.000 1 - 522 49 LYS H H 8.69 0.001 1 - 523 49 LYS HA H 4.20 0.008 1 - 524 49 LYS HB2 H 1.83 0.008 1 - 525 49 LYS HB3 H 1.83 0.008 1 - 526 49 LYS HD2 H 1.54 0.005 2 - 527 49 LYS HD3 H 1.56 0.000 2 - 528 49 LYS HE2 H 2.89 0.001 1 - 529 49 LYS HE3 H 2.89 0.000 1 - 530 49 LYS HG2 H 1.05 0.002 2 - 531 49 LYS HG3 H 1.05 0.013 2 - 532 49 LYS CA C 59.34 0.000 1 - 533 49 LYS CB C 31.81 0.000 1 - 534 49 LYS CD C 29.24 0.081 1 - 535 49 LYS CE C 42.09 0.000 1 - 536 49 LYS CG C 25.52 0.000 1 - 537 49 LYS N N 122.43 0.000 1 - 538 50 ASN H H 8.57 0.012 1 - 539 50 ASN HA H 4.54 0.004 1 - 540 50 ASN HB2 H 2.31 0.003 2 - 541 50 ASN HB3 H 2.65 0.010 2 - 542 50 ASN HD21 H 8.77 0.000 2 - 543 50 ASN HD22 H 6.99 0.007 2 - 544 50 ASN CA C 53.55 0.000 1 - 545 50 ASN CB C 39.42 0.000 1 - 546 50 ASN N N 116.23 0.000 1 - 547 50 ASN ND2 N 118.05 0.000 1 - 548 51 VAL H H 7.33 0.005 1 - 549 51 VAL HA H 3.38 0.004 1 - 550 51 VAL HB H 2.62 0.003 1 - 551 51 VAL HG1 H 0.71 0.001 2 - 552 51 VAL HG2 H 0.92 0.005 2 - 553 51 VAL CA C 65.10 0.000 1 - 554 51 VAL CB C 27.88 0.000 1 - 555 51 VAL CG1 C 22.12 0.000 1 - 556 51 VAL CG2 C 24.90 0.000 1 - 557 51 VAL N N 116.47 0.000 1 - 558 52 LYS H H 8.59 0.004 1 - 559 52 LYS HA H 4.60 0.004 1 - 560 52 LYS HB2 H 1.89 0.003 2 - 561 52 LYS HB3 H 1.67 0.003 2 - 562 52 LYS HD2 H 1.61 0.003 1 - 563 52 LYS HD3 H 1.61 0.002 1 - 564 52 LYS HE2 H 2.93 0.003 1 - 565 52 LYS HE3 H 2.93 0.000 1 - 566 52 LYS HG2 H 1.31 0.006 2 - 567 52 LYS HG3 H 1.33 0.005 2 - 568 52 LYS CA C 55.33 0.000 1 - 569 52 LYS CB C 36.21 0.000 1 - 570 52 LYS CD C 29.09 0.000 1 - 571 52 LYS CE C 41.80 0.000 1 - 572 52 LYS CG C 24.34 0.000 1 - 573 52 LYS N N 121.25 0.000 1 - 574 53 LEU H H 8.74 0.002 1 - 575 53 LEU HA H 5.66 0.005 1 - 576 53 LEU HB2 H 1.13 0.007 2 - 577 53 LEU HB3 H 2.00 0.002 2 - 578 53 LEU HD1 H 1.01 0.005 2 - 579 53 LEU HD2 H 0.85 0.004 2 - 580 53 LEU HG H 1.66 0.000 1 - 581 53 LEU CA C 53.91 0.000 1 - 582 53 LEU CB C 44.45 0.000 1 - 583 53 LEU CD1 C 23.57 0.000 1 - 584 53 LEU CD2 C 27.75 0.000 1 - 585 53 LEU CG C 27.64 0.000 1 - 586 53 LEU N N 125.10 0.000 1 - 587 54 VAL H H 9.12 0.008 1 - 588 54 VAL HA H 4.83 0.008 1 - 589 54 VAL HB H 2.10 0.005 1 - 590 54 VAL HG1 H 0.96 0.002 2 - 591 54 VAL HG2 H 0.98 0.000 2 - 592 54 VAL CA C 59.20 0.000 1 - 593 54 VAL CB C 36.45 0.000 1 - 594 54 VAL CG1 C 19.76 0.000 1 - 595 54 VAL CG2 C 21.40 0.000 1 - 596 54 VAL N N 122.07 0.000 1 - 597 55 GLU H H 8.63 0.004 1 - 598 55 GLU HA H 4.55 0.009 1 - 599 55 GLU HB2 H 1.34 0.003 2 - 600 55 GLU HB3 H 1.61 0.004 2 - 601 55 GLU HG2 H 0.83 0.003 2 - 602 55 GLU HG3 H 1.20 0.003 2 - 603 55 GLU CA C 55.62 0.000 1 - 604 55 GLU CB C 28.67 0.000 1 - 605 55 GLU CG C 35.62 0.000 1 - 606 55 GLU N N 125.78 0.000 1 - 607 56 SER H H 7.61 0.008 1 - 608 56 SER HA H 4.28 0.001 1 - 609 56 SER HB2 H 3.40 0.005 2 - 610 56 SER HB3 H 3.85 0.006 2 - 611 56 SER CA C 57.01 0.000 1 - 612 56 SER CB C 64.44 0.000 1 - 613 56 SER N N 121.04 0.000 1 - 614 57 ASP H H 8.08 0.002 1 - 615 57 ASP HA H 4.96 0.005 1 - 616 57 ASP HB2 H 2.21 0.009 2 - 617 57 ASP HB3 H 2.57 0.003 2 - 618 57 ASP CA C 51.43 0.000 1 - 619 57 ASP CB C 41.26 0.000 1 - 620 57 ASP N N 119.62 0.000 1 - 621 58 ASP H H 7.25 0.012 1 - 622 58 ASP HA H 4.42 0.007 1 - 623 58 ASP HB2 H 2.34 0.004 2 - 624 58 ASP HB3 H 2.80 0.003 2 - 625 58 ASP CA C 54.13 0.000 1 - 626 58 ASP CB C 41.96 0.000 1 - 627 58 ASP N N 119.51 0.000 1 - 628 59 ALA H H 8.09 0.001 1 - 629 59 ALA HA H 4.01 0.009 1 - 630 59 ALA HB H 1.24 0.006 1 - 631 59 ALA CA C 52.76 0.000 1 - 632 59 ALA CB C 19.27 0.000 1 - 633 59 ALA N N 120.96 0.000 1 - 634 60 ALA H H 8.11 0.005 1 - 635 60 ALA HA H 4.42 0.005 1 - 636 60 ALA HB H 1.12 0.008 1 - 637 60 ALA CA C 50.20 0.000 1 - 638 60 ALA CB C 24.36 0.000 1 - 639 60 ALA N N 118.70 0.000 1 - 640 61 GLU H H 7.91 0.010 1 - 641 61 GLU HA H 4.05 0.001 1 - 642 61 GLU HB2 H 1.96 0.005 1 - 643 61 GLU HB3 H 1.96 0.005 1 - 644 61 GLU HG2 H 2.20 0.005 2 - 645 61 GLU HG3 H 2.29 0.006 2 - 646 61 GLU CA C 58.13 0.000 1 - 647 61 GLU CB C 31.69 0.000 1 - 648 61 GLU CG C 38.43 0.000 1 - 649 61 GLU N N 118.79 0.000 1 - 650 62 ALA H H 7.16 0.002 1 - 651 62 ALA HA H 4.88 0.005 1 - 652 62 ALA HB H 1.06 0.012 1 - 653 62 ALA CA C 51.97 0.000 1 - 654 62 ALA CB C 21.10 0.000 1 - 655 62 ALA N N 118.44 0.000 1 - 656 63 THR H H 8.60 0.014 1 - 657 63 THR HA H 5.19 0.010 1 - 658 63 THR HB H 3.81 0.001 1 - 659 63 THR HG2 H 0.97 0.001 1 - 660 63 THR CA C 61.55 0.000 1 - 661 63 THR CB C 70.78 0.000 1 - 662 63 THR CG2 C 21.13 0.074 1 - 663 63 THR N N 117.68 0.000 1 - 664 64 LEU H H 9.60 0.000 1 - 665 64 LEU HA H 5.22 0.002 1 - 666 64 LEU HB2 H 1.64 0.010 2 - 667 64 LEU HB3 H 1.69 0.003 2 - 668 64 LEU HD1 H 0.85 0.006 2 - 669 64 LEU HD2 H 0.56 0.006 2 - 670 64 LEU HG H 1.58 0.000 1 - 671 64 LEU CA C 55.38 0.000 1 - 672 64 LEU CB C 43.87 0.000 1 - 673 64 LEU CD1 C 27.78 0.000 1 - 674 64 LEU CD2 C 24.67 0.000 1 - 675 64 LEU CG C 29.59 0.000 1 - 676 64 LEU N N 130.59 0.000 1 - 677 65 THR H H 9.17 0.006 1 - 678 65 THR HA H 5.79 0.009 1 - 679 65 THR HB H 3.95 0.006 1 - 680 65 THR HG2 H 1.14 0.008 1 - 681 65 THR CA C 61.78 0.000 1 - 682 65 THR CB C 70.34 0.000 1 - 683 65 THR CG2 C 20.87 0.000 1 - 684 65 THR N N 120.00 0.000 1 - 685 66 MET H H 9.05 0.001 1 - 686 66 MET HA H 4.82 0.005 1 - 687 66 MET HB2 H 2.31 0.004 1 - 688 66 MET HB3 H 2.31 0.004 1 - 689 66 MET HG2 H 2.24 0.007 2 - 690 66 MET HG3 H 2.65 0.003 2 - 691 66 MET CA C 55.12 0.000 1 - 692 66 MET CB C 37.15 0.000 1 - 693 66 MET CG C 31.54 0.000 1 - 694 66 MET N N 123.06 0.000 1 - 695 67 GLU H H 8.91 0.007 1 - 696 67 GLU HA H 4.96 0.009 1 - 697 67 GLU HB2 H 2.03 0.006 2 - 698 67 GLU HB3 H 2.45 0.004 2 - 699 67 GLU HG2 H 2.24 0.004 2 - 700 67 GLU HG3 H 2.53 0.005 2 - 701 67 GLU CA C 55.34 0.000 1 - 702 67 GLU CB C 31.31 0.000 1 - 703 67 GLU CG C 37.95 0.099 1 - 704 67 GLU N N 119.36 0.000 1 - 705 68 ASP H H 8.71 0.001 1 - 706 68 ASP HA H 4.36 0.004 1 - 707 68 ASP HB2 H 2.62 0.005 2 - 708 68 ASP HB3 H 2.95 0.009 2 - 709 68 ASP CA C 58.86 0.000 1 - 710 68 ASP CB C 43.35 0.000 1 - 711 68 ASP N N 122.02 0.000 1 - 712 69 ASP H H 8.94 0.003 1 - 713 69 ASP HA H 4.25 0.007 1 - 714 69 ASP HB2 H 2.65 0.005 2 - 715 69 ASP HB3 H 2.74 0.004 2 - 716 69 ASP CA C 57.65 0.000 1 - 717 69 ASP CB C 40.25 0.000 1 - 718 69 ASP N N 113.75 0.000 1 - 719 70 ILE H H 7.44 0.001 1 - 720 70 ILE HA H 4.00 0.013 1 - 721 70 ILE HB H 2.44 0.002 1 - 722 70 ILE HD1 H 0.69 0.004 1 - 723 70 ILE HG12 H 1.74 0.003 1 - 724 70 ILE HG13 H 1.74 0.003 1 - 725 70 ILE HG2 H 0.94 0.003 1 - 726 70 ILE CA C 60.77 0.000 1 - 727 70 ILE CB C 34.93 0.000 1 - 728 70 ILE CD1 C 8.07 0.000 1 - 729 70 ILE CG1 C 26.51 0.000 1 - 730 70 ILE CG2 C 16.62 0.000 1 - 731 70 ILE N N 121.14 0.000 1 - 732 71 MET H H 8.17 0.008 1 - 733 71 MET HA H 4.24 0.012 1 - 734 71 MET HB2 H 2.06 0.004 2 - 735 71 MET HB3 H 2.37 0.009 2 - 736 71 MET HE H 2.11 0.003 1 - 737 71 MET HG2 H 1.82 0.004 2 - 738 71 MET HG3 H 3.16 0.005 2 - 739 71 MET CA C 57.77 0.000 1 - 740 71 MET CB C 31.15 0.000 1 - 741 71 MET CE C 20.32 0.000 1 - 742 71 MET CG C 33.52 0.000 1 - 743 71 MET N N 120.35 0.000 1 - 744 72 PHE H H 8.42 0.010 1 - 745 72 PHE HA H 3.87 0.006 1 - 746 72 PHE HB2 H 2.65 0.004 2 - 747 72 PHE HB3 H 3.13 0.006 2 - 748 72 PHE HD1 H 6.96 0.008 1 - 749 72 PHE HD2 H 6.96 0.008 1 - 750 72 PHE HE1 H 7.25 0.002 1 - 751 72 PHE HE2 H 7.25 0.002 1 - 752 72 PHE HZ H 6.92 0.000 1 - 753 72 PHE CA C 62.15 0.000 1 - 754 72 PHE CB C 39.51 0.000 1 - 755 72 PHE CD1 C 129.58 0.000 1 - 756 72 PHE CE1 C 129.98 0.000 1 - 757 72 PHE CZ C 129.13 0.000 1 - 758 72 PHE N N 118.04 0.000 1 - 759 73 ALA H H 7.95 0.010 1 - 760 73 ALA HA H 3.81 0.010 1 - 761 73 ALA HB H 1.56 0.006 1 - 762 73 ALA CA C 55.48 0.000 1 - 763 73 ALA CB C 18.85 0.000 1 - 764 73 ALA N N 122.53 0.084 1 - 765 74 ILE H H 8.98 0.003 1 - 766 74 ILE HA H 4.30 0.004 1 - 767 74 ILE HB H 1.76 0.010 1 - 768 74 ILE HD1 H 0.70 0.003 1 - 769 74 ILE HG12 H 1.35 0.010 2 - 770 74 ILE HG13 H 1.10 0.012 2 - 771 74 ILE HG2 H 0.80 0.007 1 - 772 74 ILE CA C 63.77 0.000 1 - 774 74 ILE CD1 C 15.10 0.000 1 - 775 74 ILE CG1 C 27.70 0.000 1 - 776 74 ILE CG2 C 16.76 0.000 1 - 777 74 ILE N N 117.91 0.000 1 - 778 75 GLY H H 8.74 0.014 1 - 779 75 GLY HA2 H 3.50 0.010 2 - 780 75 GLY HA3 H 3.32 0.011 2 - 781 75 GLY CA C 46.27 0.000 1 - 782 75 GLY N N 106.22 0.000 1 - 783 76 THR H H 7.05 0.002 1 - 784 76 THR HA H 4.21 0.004 1 - 785 76 THR HB H 4.12 0.006 1 - 786 76 THR HG2 H 0.42 0.003 1 - 787 76 THR CA C 60.87 0.000 1 - 789 76 THR CG2 C 20.40 0.000 1 - 790 76 THR N N 104.08 0.000 1 - 791 77 GLY H H 7.49 0.013 1 - 792 77 GLY HA2 H 4.05 0.003 2 - 793 77 GLY HA3 H 3.74 0.014 2 - 794 77 GLY CA C 45.63 0.000 1 - 795 77 GLY N N 108.38 0.000 1 - 796 78 ALA H H 7.98 0.005 1 - 797 78 ALA HA H 4.23 0.008 1 - 798 78 ALA HB H 1.32 0.007 1 - 799 78 ALA CA C 53.20 0.000 1 - 800 78 ALA CB C 19.18 0.000 1 - 801 78 ALA N N 121.90 0.000 1 - 802 79 LEU H H 6.88 0.002 1 - 803 79 LEU HA H 4.83 0.006 1 - 804 79 LEU HB2 H 1.24 0.007 2 - 805 79 LEU HB3 H 1.42 0.000 2 - 806 79 LEU HD1 H 0.83 0.003 2 - 807 79 LEU HD2 H 0.81 0.007 2 - 808 79 LEU HG H 1.38 0.014 1 - 809 79 LEU CA C 50.97 0.000 1 - 810 79 LEU CB C 46.06 0.000 1 - 811 79 LEU CD1 C 23.07 0.000 1 - 812 79 LEU CD2 C 26.56 0.000 1 - 813 79 LEU CG C 26.52 0.000 1 - 815 80 PRO HA H 4.49 0.003 1 - 816 80 PRO HB2 H 1.78 0.002 2 - 817 80 PRO HB3 H 2.63 0.000 2 - 818 80 PRO HD2 H 3.87 0.000 2 - 819 80 PRO HD3 H 3.57 0.001 2 - 820 80 PRO HG2 H 1.97 0.007 2 - 821 80 PRO HG3 H 2.10 0.010 2 - 822 80 PRO CA C 62.33 0.000 1 - 823 80 PRO CB C 32.87 0.000 1 - 824 80 PRO CD C 51.74 0.000 1 - 825 80 PRO CG C 27.73 0.000 1 - 826 81 ALA H H 9.89 0.006 1 - 827 81 ALA HA H 3.80 0.005 1 - 828 81 ALA HB H 1.32 0.009 1 - 829 81 ALA CA C 55.58 0.000 1 - 830 81 ALA CB C 17.83 0.000 1 - 831 81 ALA N N 129.13 0.000 1 - 832 82 LYS H H 9.53 0.002 1 - 833 82 LYS HA H 4.06 0.001 1 - 834 82 LYS HB2 H 1.77 0.000 2 - 835 82 LYS HB3 H 1.82 0.003 2 - 836 82 LYS HD2 H 1.56 0.017 2 - 837 82 LYS HD3 H 1.63 0.000 2 - 838 82 LYS HE2 H 2.93 0.002 1 - 839 82 LYS HE3 H 2.93 0.002 1 - 840 82 LYS HG2 H 1.34 0.002 2 - 841 82 LYS HG3 H 1.55 0.005 2 - 842 82 LYS CA C 60.10 0.000 1 - 843 82 LYS CB C 32.24 0.000 1 - 844 82 LYS CD C 29.17 0.000 1 - 845 82 LYS CE C 41.80 0.000 1 - 846 82 LYS CG C 26.16 0.000 1 - 847 82 LYS N N 114.52 0.000 1 - 848 83 GLU H H 6.98 0.016 1 - 849 83 GLU HA H 4.23 0.004 1 - 850 83 GLU HB2 H 2.02 0.013 2 - 851 83 GLU HB3 H 2.02 0.000 2 - 852 83 GLU HG2 H 2.18 0.011 2 - 853 83 GLU HG3 H 2.24 0.005 2 - 854 83 GLU CA C 58.56 0.000 1 - 855 83 GLU CB C 29.35 0.000 1 - 856 83 GLU CG C 35.94 0.086 1 - 857 83 GLU N N 119.01 0.000 1 - 858 84 ALA H H 7.91 0.010 1 - 859 84 ALA HA H 3.82 0.005 1 - 860 84 ALA HB H 1.34 0.005 1 - 861 84 ALA CA C 55.51 0.122 1 - 862 84 ALA CB C 18.20 0.000 1 - 863 84 ALA N N 120.37 0.000 1 - 864 85 MET H H 8.15 0.000 1 - 865 85 MET HA H 4.26 0.007 1 - 866 85 MET HB2 H 2.47 0.016 2 - 867 85 MET HB3 H 2.74 0.016 2 - 868 85 MET HG2 H 2.48 0.000 2 - 869 85 MET HG3 H 2.46 0.005 2 - 870 85 MET CA C 59.48 0.000 1 - 871 85 MET CB C 32.52 0.000 1 - 872 85 MET CG C 32.60 0.000 1 - 873 85 MET N N 115.15 0.000 1 - 874 86 ALA H H 7.97 0.001 1 - 875 86 ALA HA H 4.21 0.009 1 - 876 86 ALA HB H 1.58 0.011 1 - 877 86 ALA CA C 54.96 0.000 1 - 878 86 ALA CB C 18.30 0.000 1 - 879 86 ALA N N 122.61 0.079 1 - 880 87 GLN H H 7.65 0.002 1 - 881 87 GLN HA H 4.38 0.004 1 - 882 87 GLN HB2 H 1.76 0.003 2 - 883 87 GLN HB3 H 2.41 0.005 2 - 884 87 GLN HE21 H 7.50 0.011 2 - 885 87 GLN HE22 H 6.66 0.008 2 - 886 87 GLN HG2 H 2.39 0.007 2 - 887 87 GLN HG3 H 2.60 0.008 2 - 888 87 GLN CA C 55.05 0.000 1 - 889 87 GLN CB C 28.84 0.000 1 - 890 87 GLN CG C 33.80 0.000 1 - 891 87 GLN N N 113.62 0.016 1 - 892 87 GLN NE2 N 110.36 0.000 1 - 893 88 ASP H H 8.11 0.002 1 - 894 88 ASP HA H 4.50 0.008 1 - 895 88 ASP HB2 H 2.75 0.004 2 - 896 88 ASP HB3 H 3.06 0.004 2 - 897 88 ASP CA C 55.99 0.000 1 - 898 88 ASP CB C 38.91 0.000 1 - 899 88 ASP N N 115.64 0.000 1 - 900 89 LYS H H 8.38 0.001 1 - 901 89 LYS HA H 4.44 0.003 1 - 902 89 LYS HB2 H 1.57 0.004 2 - 903 89 LYS HB3 H 2.12 0.005 2 - 904 89 LYS HD2 H 1.61 0.002 1 - 905 89 LYS HD3 H 1.61 0.000 1 - 906 89 LYS HE2 H 2.99 0.010 2 - 907 89 LYS HE3 H 2.95 0.000 2 - 908 89 LYS HG2 H 1.41 0.000 2 - 909 89 LYS HG3 H 1.46 0.005 2 - 910 89 LYS CA C 55.51 0.000 1 - 911 89 LYS CB C 33.54 0.000 1 - 912 89 LYS CD C 29.01 0.000 1 - 913 89 LYS CE C 42.13 0.000 1 - 914 89 LYS CG C 25.41 0.000 1 - 915 89 LYS N N 112.91 0.000 1 - 916 90 MET H H 7.23 0.002 1 - 917 90 MET HA H 4.87 0.000 1 - 918 90 MET HB2 H 1.79 0.009 2 - 919 90 MET HB3 H 1.84 0.006 2 - 920 90 MET HG2 H 2.09 0.005 2 - 921 90 MET HG3 H 2.26 0.004 2 - 922 90 MET CA C 55.31 0.000 1 - 923 90 MET CB C 37.41 0.097 1 - 924 90 MET CG C 31.04 0.000 1 - 925 90 MET N N 115.63 0.142 1 - 926 91 GLU H H 8.71 0.008 1 - 927 91 GLU HA H 4.74 0.002 1 - 928 91 GLU HB2 H 2.04 0.007 2 - 929 91 GLU HB3 H 1.89 0.004 2 - 930 91 GLU HG2 H 2.17 0.003 2 - 931 91 GLU HG3 H 2.23 0.011 2 - 932 91 GLU CA C 54.96 0.000 1 - 933 91 GLU CB C 32.73 0.000 1 - 934 91 GLU CG C 36.21 0.000 1 - 935 91 GLU N N 124.35 0.000 1 - 936 92 VAL H H 8.84 0.006 1 - 937 92 VAL HA H 5.15 0.006 1 - 938 92 VAL HB H 1.95 0.002 1 - 939 92 VAL HG1 H 0.84 0.001 2 - 940 92 VAL HG2 H 0.90 0.005 2 - 941 92 VAL CA C 60.46 0.000 1 - 942 92 VAL CB C 34.33 0.000 1 - 943 92 VAL CG1 C 22.35 0.000 1 - 944 92 VAL CG2 C 21.78 0.000 1 - 945 92 VAL N N 121.99 0.000 1 - 946 93 ASP H H 9.08 0.005 1 - 947 93 ASP HA H 4.99 0.001 1 - 948 93 ASP HB2 H 2.55 0.006 2 - 949 93 ASP HB3 H 2.52 0.000 2 - 950 93 ASP CA C 52.40 0.000 1 - 952 93 ASP N N 126.21 0.000 1 - 953 94 GLY H H 8.46 0.008 1 - 954 94 GLY HA2 H 4.38 0.006 2 - 955 94 GLY HA3 H 3.67 0.002 2 - 956 94 GLY CA C 44.78 0.000 1 - 957 94 GLY N N 109.35 0.000 1 - 958 95 GLN H H 8.33 0.013 1 - 959 95 GLN HA H 4.45 0.000 1 - 960 95 GLN HB2 H 1.78 0.003 2 - 961 95 GLN HB3 H 2.03 0.004 2 - 962 95 GLN HE21 H 7.64 0.001 2 - 963 95 GLN HE22 H 6.83 0.005 2 - 964 95 GLN HG2 H 2.27 0.008 2 - 965 95 GLN HG3 H 2.38 0.004 2 - 966 95 GLN CA C 55.04 0.000 1 - 967 95 GLN CB C 27.25 0.000 1 - 968 95 GLN CG C 33.87 0.000 1 - 969 95 GLN N N 123.26 0.000 1 - 970 95 GLN NE2 N 111.36 0.000 1 - 971 96 VAL H H 7.86 0.004 1 - 972 96 VAL HA H 3.26 0.003 1 - 973 96 VAL HB H 1.98 0.007 1 - 974 96 VAL HG1 H 0.92 0.002 2 - 975 96 VAL HG2 H 0.96 0.004 2 - 976 96 VAL CA C 66.06 0.000 1 - 977 96 VAL CB C 31.98 0.000 1 - 978 96 VAL CG1 C 20.52 0.000 1 - 979 96 VAL CG2 C 21.54 0.043 1 - 980 96 VAL N N 124.76 0.000 1 - 981 97 GLU H H 9.29 0.000 1 - 982 97 GLU HA H 4.08 0.010 1 - 983 97 GLU HB2 H 2.04 0.000 2 - 984 97 GLU HB3 H 2.15 0.004 2 - 985 97 GLU HG2 H 2.29 0.010 2 - 986 97 GLU HG3 H 2.36 0.000 2 - 987 97 GLU CA C 58.96 0.000 1 - 988 97 GLU CB C 28.16 0.000 1 - 989 97 GLU CG C 36.10 0.000 1 - 990 97 GLU N N 115.87 0.000 1 - 991 98 LEU H H 7.80 0.006 1 - 992 98 LEU HA H 4.00 0.005 1 - 993 98 LEU HB2 H 1.12 0.002 2 - 994 98 LEU HB3 H 1.58 0.001 2 - 995 98 LEU HD1 H 0.28 0.002 2 - 996 98 LEU HD2 H 0.06 0.007 2 - 997 98 LEU HG H 1.50 0.003 1 - 998 98 LEU CA C 56.40 0.000 1 - 999 98 LEU CB C 40.85 0.000 1 - 1000 98 LEU CD1 C 26.14 0.000 1 - 1001 98 LEU CD2 C 19.37 0.000 1 - 1002 98 LEU CG C 25.98 0.000 1 - 1003 98 LEU N N 115.10 0.000 1 - 1004 99 ILE H H 8.31 0.001 1 - 1005 99 ILE HA H 3.88 0.016 1 - 1006 99 ILE HB H 1.69 0.000 1 - 1007 99 ILE HD1 H 0.51 0.007 1 - 1008 99 ILE HG12 H 1.08 0.002 2 - 1009 99 ILE HG13 H 1.07 0.000 2 - 1010 99 ILE HG2 H 0.76 0.004 1 - 1011 99 ILE CA C 64.55 0.000 1 - 1012 99 ILE CB C 36.98 0.000 1 - 1013 99 ILE CD1 C 15.10 0.000 1 - 1014 99 ILE CG1 C 25.64 0.000 1 - 1015 99 ILE CG2 C 18.11 0.000 1 - 1016 99 ILE N N 117.70 0.000 1 - 1017 100 PHE H H 6.73 0.006 1 - 1018 100 PHE HA H 4.45 0.005 1 - 1019 100 PHE HB2 H 2.87 0.017 2 - 1020 100 PHE HB3 H 3.57 0.014 2 - 1021 100 PHE HD1 H 7.37 0.003 1 - 1022 100 PHE HD2 H 7.37 0.003 1 - 1023 100 PHE HE1 H 7.33 0.001 1 - 1024 100 PHE HE2 H 7.33 0.001 1 - 1025 100 PHE HZ H 6.73 0.004 1 - 1026 100 PHE CA C 59.66 0.000 1 - 1027 100 PHE CB C 37.31 0.000 1 - 1028 100 PHE CD1 C 129.60 0.000 1 - 1029 100 PHE CE1 C 131.05 0.000 1 - 1030 100 PHE CZ C 129.13 0.000 1 - 1031 100 PHE N N 117.67 0.000 1 - 1032 101 LEU H H 7.23 0.007 1 - 1033 101 LEU HA H 4.27 0.001 1 - 1034 101 LEU HB2 H 1.75 0.001 2 - 1035 101 LEU HB3 H 1.95 0.005 2 - 1036 101 LEU HD1 H 1.02 0.005 2 - 1037 101 LEU HD2 H 1.03 0.000 2 - 1038 101 LEU HG H 1.18 0.000 1 - 1039 101 LEU CA C 56.10 0.000 1 - 1040 101 LEU CB C 42.32 0.000 1 - 1041 101 LEU CD1 C 21.13 0.020 1 - 1042 101 LEU CD2 C 21.94 0.000 1 - 1043 101 LEU CG C 26.44 0.000 1 - 1044 101 LEU N N 115.91 0.000 1 - 1045 102 LEU H H 7.29 0.002 1 - 1046 102 LEU HA H 4.44 0.008 1 - 1047 102 LEU HB2 H 1.41 0.003 2 - 1048 102 LEU HB3 H 1.97 0.000 2 - 1049 102 LEU HD1 H 0.53 0.009 2 - 1050 102 LEU HD2 H -0.01 0.002 2 - 1051 102 LEU HG H 1.04 0.013 1 - 1052 102 LEU CA C 55.02 0.000 1 - 1053 102 LEU CB C 42.61 0.000 1 - 1054 102 LEU CD1 C 21.41 0.000 1 - 1055 102 LEU CD2 C 24.48 0.000 1 - 1056 102 LEU CG C 21.48 0.000 1 - 1057 102 LEU N N 110.66 0.000 1 - 1058 103 GLU H H 7.08 0.002 1 - 1059 103 GLU HA H 4.02 0.009 1 - 1060 103 GLU HB2 H 2.28 0.005 2 - 1061 103 GLU HB3 H 2.24 0.000 2 - 1062 103 GLU HG2 H 2.52 0.006 2 - 1063 103 GLU HG3 H 2.24 0.000 2 - 1064 103 GLU CA C 61.68 0.000 1 - 1065 103 GLU CB C 28.30 0.000 1 - 1066 103 GLU CG C 38.21 0.000 1 - 1068 104 PRO HA H 4.31 0.002 1 - 1069 104 PRO HB2 H 0.93 0.009 2 - 1070 104 PRO HB3 H 2.13 0.003 2 - 1071 104 PRO HD2 H 3.73 0.008 2 - 1072 104 PRO HD3 H 3.50 0.002 2 - 1073 104 PRO HG2 H 1.77 0.000 2 - 1074 104 PRO HG3 H 1.84 0.010 2 - 1075 104 PRO CA C 65.07 0.000 1 - 1076 104 PRO CB C 31.23 0.000 1 - 1077 104 PRO CD C 50.93 0.000 1 - 1078 104 PRO CG C 27.69 0.000 1 - 1079 105 PHE H H 7.52 0.001 1 - 1080 105 PHE HA H 4.45 0.001 1 - 1081 105 PHE HB2 H 2.94 0.012 2 - 1082 105 PHE HB3 H 3.10 0.002 2 - 1083 105 PHE HD1 H 7.30 0.010 1 - 1084 105 PHE HD2 H 7.30 0.010 1 - 1085 105 PHE HE1 H 7.39 0.007 1 - 1086 105 PHE HE2 H 7.39 0.007 1 - 1087 105 PHE HZ H 7.17 0.011 1 - 1088 105 PHE CA C 58.72 0.000 1 - 1089 105 PHE CB C 40.11 0.000 1 - 1090 105 PHE CD1 C 129.46 0.000 1 - 1091 105 PHE CE1 C 130.12 0.000 1 - 1092 105 PHE CZ C 127.96 0.000 1 - 1093 105 PHE N N 111.26 0.000 1 - 1094 106 ILE H H 7.78 0.009 1 - 1095 106 ILE HA H 3.36 0.004 1 - 1096 106 ILE HB H 1.86 0.003 1 - 1097 106 ILE HD1 H 0.99 0.004 1 - 1098 106 ILE HG12 H 1.89 0.000 2 - 1099 106 ILE HG13 H 0.77 0.013 2 - 1100 106 ILE HG2 H 0.76 0.011 1 - 1101 106 ILE CA C 66.64 0.000 1 - 1102 106 ILE CB C 37.91 0.000 1 - 1103 106 ILE CD1 C 14.07 0.000 1 - 1104 106 ILE CG1 C 30.07 0.000 1 - 1105 106 ILE CG2 C 16.66 0.000 1 - 1106 106 ILE N N 124.55 0.000 1 - 1107 107 ALA H H 8.32 0.007 1 - 1108 107 ALA HA H 4.11 0.010 1 - 1109 107 ALA HB H 1.36 0.007 1 - 1110 107 ALA CA C 53.98 0.000 1 - 1111 107 ALA CB C 18.11 0.000 1 - 1112 107 ALA N N 120.05 0.000 1 - 1113 108 SER H H 7.64 0.004 1 - 1114 108 SER HA H 4.46 0.001 1 - 1115 108 SER HB2 H 4.09 0.000 2 - 1116 108 SER HB3 H 4.19 0.005 2 - 1117 108 SER CA C 58.93 0.000 1 - 1118 108 SER CB C 64.38 0.000 1 - 1119 108 SER N N 111.28 0.000 1 - 1120 109 LEU H H 7.40 0.006 1 - 1121 109 LEU HA H 4.21 0.005 1 - 1122 109 LEU HB2 H 1.17 0.003 2 - 1123 109 LEU HB3 H 2.00 0.000 2 - 1124 109 LEU HD1 H 0.53 0.006 2 - 1125 109 LEU HD2 H 0.55 0.007 2 - 1126 109 LEU HG H 1.89 0.011 1 - 1127 109 LEU CA C 54.93 0.000 1 - 1128 109 LEU CB C 40.72 0.000 1 - 1129 109 LEU CD1 C 22.38 0.000 1 - 1130 109 LEU CD2 C 22.44 0.000 1 - 1131 109 LEU CG C 26.12 0.000 1 - 1132 109 LEU N N 121.81 0.000 1 - 1133 110 LYS H H 7.58 0.013 1 - 1134 110 LYS HA H 4.08 0.003 1 - 1135 110 LYS HB2 H 1.67 0.004 2 - 1136 110 LYS HB3 H 1.77 0.001 2 - 1137 110 LYS HD2 H 1.61 0.002 1 - 1138 110 LYS HD3 H 1.61 0.000 1 - 1139 110 LYS HG2 H 1.33 0.007 2 - 1140 110 LYS HG3 H 1.50 0.000 2 - 1143 110 LYS CD C 28.80 0.000 1 - 1144 110 LYS CG C 24.41 0.000 1 - - stop_ - -save_ - - -save_RDC_list_1 - _Saveframe_category residual_dipolar_couplings - - - loop_ - _Sample_label - - $sample_2 - $sample_3 - - stop_ - - _Details -; -#Orientation Magnitude Rhombicity ORI residue number - 1 23.341 0.456 200 -; - _Sample_conditions_label $sample_conditions_1 - _Spectrometer_frequency_1H 600 - _Text_data_format . - _Text_data . - - loop_ - _Residual_dipolar_coupling_ID - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_atom_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_atom_name - _Residual_dipolar_coupling_value - _Atom_one_mol_system_component_name - _Atom_two_mol_system_component_name - _Residual_dipolar_coupling_min_value - _Residual_dipolar_coupling_max_value - _Residual_dipolar_coupling_value_error - - DHN 2 SER H 2 SER N -15.5 ? ? . . 2.000 - DHN 3 LEU H 3 LEU N -31.48 ? ? . . 2.000 - DHN 4 LYS H 4 LYS N -32.39 ? ? . . 2.000 - DHN 5 SER H 5 SER N -15.5 ? ? . . 2.000 - DHN 6 ASP H 6 ASP N 11.36 ? ? . . 2.000 - DHN 7 GLU H 7 GLU N -20.12 ? ? . . 2.000 - DHN 8 VAL H 8 VAL N -15.5 ? ? . . 2.000 - DHN 9 PHE H 9 PHE N 4.32 ? ? . . 2.000 - DHN 10 ALA H 10 ALA N -8.81 ? ? . . 2.000 - DHN 11 LYS H 11 LYS N -27.96 ? ? . . 2.000 - DHN 12 ILE H 12 ILE N -6.38 ? ? . . 2.000 - DHN 15 ARG H 15 ARG N -20.6 ? ? . . 2.000 - DHN 17 GLU H 17 GLU N 4.68 ? ? . . 2.000 - DHN 18 SER H 18 SER N -33.12 ? ? . . 2.000 - DHN 19 ILE H 19 ILE N 29.6 ? ? . . 2.000 - DHN 20 ASP H 20 ASP N -13.74 ? ? . . 2.000 - DHN 29 VAL H 29 VAL N -4.07 ? ? . . 2.000 - DHN 30 TYR H 30 TYR N -11.43 ? ? . . 2.000 - DHN 31 LYS H 31 LYS N 6.56 ? ? . . 2.000 - DHN 32 PHE H 32 PHE N -9.48 ? ? . . 2.000 - DHN 33 ARG H 33 ARG N 19.02 ? ? . . 2.000 - DHN 34 ILE H 34 ILE N -9.6 ? ? . . 2.000 - DHN 35 THR H 35 THR N 26.32 ? ? . . 2.000 - DHN 36 GLN H 36 GLN N -4.68 ? ? . . 2.000 - DHN 37 GLY H 37 GLY N -15.5 ? ? . . 2.000 - DHN 38 GLY H 38 GLY N -4.25 ? ? . . 2.000 - DHN 39 LYS H 39 LYS N 3.65 ? ? . . 2.000 - DHN 40 VAL H 40 VAL N -11.55 ? ? . . 2.000 - DHN 41 VAL H 41 VAL N 21.39 ? ? . . 2.000 - DHN 43 ASN H 43 ASN N 8.63 ? ? . . 2.000 - DHN 44 TRP H 44 TRP N -12.52 ? ? . . 2.000 - DHN 45 VAL H 45 VAL N 9.18 ? ? . . 2.000 - DHN 46 MET H 46 MET N -14.95 ? ? . . 2.000 - DHN 47 ASP H 47 ASP N 18.17 ? ? . . 2.000 - DHN 48 LEU H 48 LEU N -16.53 ? ? . . 2.000 - DHN 49 LYS H 49 LYS N 6.26 ? ? . . 2.000 - DHN 50 ASN H 50 ASN N -28.32 ? ? . . 2.000 - DHN 51 VAL H 51 VAL N -15.5 ? ? . . 2.000 - DHN 52 LYS H 52 LYS N -5.04 ? ? . . 2.000 - DHN 53 LEU H 53 LEU N -12.7 ? ? . . 2.000 - DHN 54 VAL H 54 VAL N 7.6 ? ? . . 2.000 - DHN 55 GLU H 55 GLU N -4.38 ? ? . . 2.000 - DHN 56 SER H 56 SER N 0.79 ? ? . . 2.000 - DHN 57 ASP H 57 ASP N -16.35 ? ? . . 2.000 - DHN 58 ASP H 58 ASP N -11.79 ? ? . . 2.000 - DHN 59 ALA H 59 ALA N -14.59 ? ? . . 2.000 - DHN 60 ALA H 60 ALA N -30.39 ? ? . . 2.000 - DHN 62 ALA H 62 ALA N -5.83 ? ? . . 2.000 - DHN 63 THR H 63 THR N -7.29 ? ? . . 2.000 - DHN 64 LEU H 64 LEU N -16.9 ? ? . . 2.000 - DHN 65 THR H 65 THR N 9.97 ? ? . . 2.000 - DHN 66 MET H 66 MET N 1.03 ? ? . . 2.000 - DHN 67 GLU H 67 GLU N -5.41 ? ? . . 2.000 - DHN 68 ASP H 68 ASP N 14.65 ? ? . . 2.000 - DHN 69 ASP H 69 ASP N -7.29 ? ? . . 2.000 - DHN 70 ILE H 70 ILE N 1.22 ? ? . . 2.000 - DHN 72 PHE H 72 PHE N 2.55 ? ? . . 2.000 - DHN 73 ALA H 73 ALA N -9.3 ? ? . . 2.000 - DHN 74 ILE H 74 ILE N 6.56 ? ? . . 2.000 - DHN 75 GLY H 75 GLY N 9.85 ? ? . . 2.000 - DHN 76 THR H 76 THR N -25.04 ? ? . . 2.000 - DHN 77 GLY H 77 GLY N -15.5 ? ? . . 2.000 - DHN 78 ALA H 78 ALA N 12.22 ? ? . . 2.000 - DHN 81 ALA H 81 ALA N -27.96 ? ? . . 2.000 - DHN 82 LYS H 82 LYS N -13.43 ? ? . . 2.000 - DHN 83 GLU H 83 GLU N -25.1 ? ? . . 2.000 - DHN 85 MET H 85 MET N -9.06 ? ? . . 2.000 - DHN 86 ALA H 86 ALA N -19.27 ? ? . . 2.000 - DHN 88 ASP H 88 ASP N 32.03 ? ? . . 2.000 - DHN 89 LYS H 89 LYS N 27.35 ? ? . . 2.000 - DHN 90 MET H 90 MET N 7.23 ? ? . . 2.000 - DHN 91 GLU H 91 GLU N 19.51 ? ? . . 2.000 - DHN 92 VAL H 92 VAL N -13.19 ? ? . . 2.000 - DHN 93 ASP H 93 ASP N -9.72 ? ? . . 2.000 - DHN 94 GLY H 94 GLY N -29.05 ? ? . . 2.000 - DHN 95 GLN H 95 GLN N -8.63 ? ? . . 2.000 - DHN 96 VAL H 96 VAL N -18.54 ? ? . . 2.000 - DHN 97 GLU H 97 GLU N -2.25 ? ? . . 2.000 - DHN 98 LEU H 98 LEU N -3.71 ? ? . . 2.000 - DHN 99 ILE H 99 ILE N -15.5 ? ? . . 2.000 - DHN 100 PHE H 100 PHE N -1.46 ? ? . . 2.000 - DHN 101 LEU H 101 LEU N -15.5 ? ? . . 2.000 - DHN 102 LEU H 102 LEU N -28.38 ? ? . . 2.000 - DHN 103 GLU H 103 GLU N -15.5 ? ? . . 2.000 - DHN 105 PHE H 105 PHE N -15.5 ? ? . . 2.000 - DHN 108 SER H 108 SER N -14.77 ? ? . . 2.000 - DHN 109 LEU H 109 LEU N -16.9 ? ? . . 2.000 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr16664.str.corr b/train_model/shifts/bmr16664.str.corr deleted file mode 100644 index 289d6a1..0000000 --- a/train_model/shifts/bmr16664.str.corr +++ /dev/null @@ -1,1462 +0,0 @@ -data_16664 - -#Corrected using PDB structure: 1AM7A -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 36 I HA 4.23 4.94 -# 77 Y HA 4.83 4.12 -# 95 A HA 4.64 3.83 -#129 G HA 4.07 3.33 -#130 A HA 3.75 2.83 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -# 50 R H 11.18 7.12 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#0.02 -0.26 N/A 0.02 -0.59 -0.12 -# -#bmr16664.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr16664.str file): -#HA CA CB CO N HN -#N/A -0.26 N/A +0.02 -0.59 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 +/-0.12 N/A +/-0.14 +/-0.30 +/-0.06 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.807 0.977 N/A 0.816 0.883 0.445 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.152 0.752 N/A 0.846 1.817 0.328 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Backbone 1H, 13C and 15N resonance assignments for lysozyme from bacteriophage lambda -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 'Di Paolo' Alexandre . . - 2 Matagne Andre . . - 3 Redfield Christina . . - - stop_ - - _BMRB_accession_number 16664 - _BMRB_flat_file_name bmr16664.str - _Entry_type new - _Submission_date 2010-01-04 - _Accession_date 2010-01-04 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details . - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 315 - '13C chemical shifts' 302 - '15N chemical shifts' 151 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2010-05-05 original author . - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title 'Backbone 1H, 13C, and 15N resonance assignments for lysozyme from bacteriophage lambda.' - _Citation_status published - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID 20300891 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 'Di Paolo' Alexandre . . - 2 Duval Valerie . . - 3 Matagne Andre . . - 4 Redfield Christina . . - - stop_ - - _Journal_abbreviation 'Biomol. NMR Assignments' - _Journal_name_full 'Biomolecular NMR assignments' - _Journal_volume 4 - _Journal_issue 1 - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first 111 - _Page_last 114 - _Year 2010 - _Details . - - loop_ - _Keyword - - 'backbone resonance assignments' - 'bacteriophage lambda' - 'heteronuclear NMR' - lysozyme - 'protein folding' - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name 'lambda lysozyme' - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - 'lambda lysozyme' $lambda_lysozyme - - stop_ - - _System_molecular_weight . - _System_physical_state native - _System_oligomer_state ? - _System_paramagnetic no - _System_thiol_state . - - loop_ - _Biological_function - - 'Lysozyme hydrolyzes the -1,4 linkages between N-acetylmuramic acid and N- acetylglucosamine' - - stop_ - - _Database_query_date . - _Details . - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_lambda_lysozyme - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common lambda_lysozyme - _Molecular_mass . - _Mol_thiol_state 'all free' - - loop_ - _Biological_function - - 'lysozyme hydrolyzes the 1,4 linkages between N-acetylmuramic acid and N- acetylglucosamine' - - stop_ - - _Details . - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 158 - _Mol_residue_sequence -; -MVEINNQRKAFLDMLAWSEG -TDNGRQKTRNHGYDVIVGGE -LFTDYSDHPRKLVTLNPKLK -STGAGRYQLLSRWWDAYRKQ -LGLKDFSPKSQDAVALQQIK -ERGALPMIDRGDIRQAIDRC -SNIWASLPGAGYGQFEHKAD -SLIAKFKEAGGTVREIDV -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 VAL 3 GLU 4 ILE 5 ASN - 6 ASN 7 GLN 8 ARG 9 LYS 10 ALA - 11 PHE 12 LEU 13 ASP 14 MET 15 LEU - 16 ALA 17 TRP 18 SER 19 GLU 20 GLY - 21 THR 22 ASP 23 ASN 24 GLY 25 ARG - 26 GLN 27 LYS 28 THR 29 ARG 30 ASN - 31 HIS 32 GLY 33 TYR 34 ASP 35 VAL - 36 ILE 37 VAL 38 GLY 39 GLY 40 GLU - 41 LEU 42 PHE 43 THR 44 ASP 45 TYR - 46 SER 47 ASP 48 HIS 49 PRO 50 ARG - 51 LYS 52 LEU 53 VAL 54 THR 55 LEU - 56 ASN 57 PRO 58 LYS 59 LEU 60 LYS - 61 SER 62 THR 63 GLY 64 ALA 65 GLY - 66 ARG 67 TYR 68 GLN 69 LEU 70 LEU - 71 SER 72 ARG 73 TRP 74 TRP 75 ASP - 76 ALA 77 TYR 78 ARG 79 LYS 80 GLN - 81 LEU 82 GLY 83 LEU 84 LYS 85 ASP - 86 PHE 87 SER 88 PRO 89 LYS 90 SER - 91 GLN 92 ASP 93 ALA 94 VAL 95 ALA - 96 LEU 97 GLN 98 GLN 99 ILE 100 LYS - 101 GLU 102 ARG 103 GLY 104 ALA 105 LEU - 106 PRO 107 MET 108 ILE 109 ASP 110 ARG - 111 GLY 112 ASP 113 ILE 114 ARG 115 GLN - 116 ALA 117 ILE 118 ASP 119 ARG 120 CYS - 121 SER 122 ASN 123 ILE 124 TRP 125 ALA - 126 SER 127 LEU 128 PRO 129 GLY 130 ALA - 131 GLY 132 TYR 133 GLY 134 GLN 135 PHE - 136 GLU 137 HIS 138 LYS 139 ALA 140 ASP - 141 SER 142 LEU 143 ILE 144 ALA 145 LYS - 146 PHE 147 LYS 148 GLU 149 ALA 150 GLY - 151 GLY 152 THR 153 VAL 154 ARG 155 GLU - 156 ILE 157 ASP 158 VAL - - stop_ - - _Sequence_homology_query_date 2010-05-08 - _Sequence_homology_query_revised_last_date 2010-05-08 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1D9U "Bacteriophage Lambda Lysozyme Complexed With A Chitohexasacharide" 97.47 154 100.00 100.00 3.58e-86 - PDB 3D3D "Bacteriophage Lambda Lysozyme Complexed With A Chitohexasaccharide" 97.47 154 100.00 100.00 3.58e-86 - DBJ BAI26565 "putative endolysin [Escherichia coli O26:H11 str. 11368]" 100.00 158 98.73 99.37 1.29e-87 - EMBL CAQ31245 "R [Escherichia coli BL21(DE3)]" 100.00 158 100.00 100.00 1.67e-88 - EMBL CAR03799 "Lysozyme (Muramidase) (Endolysin) [Escherichia coli S88]" 100.00 158 98.10 99.37 4.15e-87 - EMBL CBG33651 "phage endolysin [Escherichia coli 042]" 100.00 158 98.10 99.37 1.56e-87 - GB AAA96598 "R (cell lysis;158) [Enterobacteria phage lambda]" 100.00 158 100.00 100.00 1.67e-88 - GB AAF30387 "lysin [Enterobacteria phage HK022]" 100.00 158 98.10 98.73 5.03e-87 - GB AAF31145 "lysin [Enterobacteria phage HK97]" 100.00 158 98.73 99.37 1.29e-87 - GB AAK28884 "lysozyme [Salmonella phage HK620]" 100.00 158 98.73 99.37 1.29e-87 - GB AAQ12247 "gene 62 protein [Shigella phage Sf6]" 100.00 158 98.10 98.73 4.05e-87 - REF NP_037696 "lysin [Enterobacteria phage HK022]" 100.00 158 98.10 98.73 5.03e-87 - REF NP_037753 "lysin [Enterobacteria phage HK97]" 100.00 158 98.73 99.37 1.29e-87 - REF NP_040645 "endolysin [Enterobacteria phage lambda]" 100.00 158 100.00 100.00 1.67e-88 - REF NP_112069 "lysozyme [Enterobacteria phage HK620]" 100.00 158 98.73 99.37 1.29e-87 - REF NP_958236 "gene 62 protein [Enterobacteria phage Sf6]" 100.00 158 98.10 98.73 4.05e-87 - SP P03706 "RecName: Full=Lysozyme; AltName: Full=Lysis protein; AltName: Full=Muramidase; AltName: Full=Endolysin" 100.00 158 100.00 100.00 1.67e-88 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $lambda_lysozyme 'Bacteriophage lambda' 10710 Viruses . 'Lambda-like viruses' 'Enterobacteria phage lambda' - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $lambda_lysozyme 'recombinant technology' . Escherichia coli BL21(DE3) pET22b - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $lambda_lysozyme 1 mM '[U-98% 15N]' - - stop_ - -save_ - - -save_sample_2 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $lambda_lysozyme 1 mM '[U-98% 13C; U-98% 15N]' - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_Felix - _Saveframe_category software - - _Name Felix - _Version 2.3 - - loop_ - _Vendor - _Address - _Electronic_address - - 'Accelrys Software Inc.' . . - - stop_ - - loop_ - _Task - - processing - - stop_ - - _Details . - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_750_MHz - _Saveframe_category NMR_spectrometer - - _Manufacturer home-built - _Model home-built - _Field_strength 750 - _Details . - -save_ - - -save_600_MHz - _Saveframe_category NMR_spectrometer - - _Manufacturer home-built - _Model home-built - _Field_strength 600 - _Details . - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_2D_1H-15N_HSQC_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $sample_1 - -save_ - - -save_3D_1H-15N_NOESY_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 1H-15N NOESY' - _Sample_label $sample_1 - -save_ - - -save_3D_1H-15N_TOCSY_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 1H-15N TOCSY' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCA_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCA' - _Sample_label $sample_2 - -save_ - - -save_3D_HNCO_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCO' - _Sample_label $sample_2 - -save_ - - -save_3D_(H)C(CO)NH_6 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D (H)C(CO)NH' - _Sample_label $sample_2 - -save_ - - -save_3D_HCCH-TOCSY_7 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HCCH-TOCSY' - _Sample_label $sample_2 - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details 'no added buffer or salt' - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 293 0.5 K - pH 5.45 0.05 pH - pressure 1 . atm - 'ionic strength' 0 . M - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - water H 1 protons ppm 4.80 internal direct . . . 1.0 - water C 13 protons ppm 4.80 internal indirect . . . 0.251449530 - water N 15 protons ppm 4.80 internal indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# The values other than 1 are used for those atoms with different # -# chemical shifts that cannot be assigned to stereospecific atoms # -# or to specific residues or chains. # -# # -# Index Value Definition # -# # -# 1 Unique (including isolated methyl protons, # -# geminal atoms, and geminal methyl # -# groups with identical chemical shifts) # -# (e.g. ILE HD11, HD12, HD13 protons) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups (e.g. ASP HB2 and HB3 # -# protons, LEU CD1 and CD2 carbons, or # -# LEU HD11, HD12, HD13 and HD21, HD22, # -# HD23 methyl protons) # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. TYR HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. LYS HG and # -# HD protons or TRP HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # -# 6 Intermolecular ambiguities (e.g. ASP 31 CA # -# in monomer 1 and ASP 31 CA in monomer 2 # -# of an asymmetrical homodimer, duplex # -# DNA assignments, or other assignments # -# that may apply to atoms in one or more # -# molecule in the molecular assembly) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Experiment_label - - '2D 1H-15N HSQC' - '3D 1H-15N NOESY' - '3D 1H-15N TOCSY' - '3D HNCA' - '3D HNCO' - '3D (H)C(CO)NH' - '3D HCCH-TOCSY' - - stop_ - - loop_ - _Sample_label - - $sample_1 - $sample_2 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name 'lambda lysozyme' - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 MET HA H 4.16 0.045 1 - 2 1 MET C C 172.39 0.05 1 - 3 1 MET CA C 54.80 0.10 1 - 4 2 VAL H H 8.74 0.01 1 - 5 2 VAL HA H 3.89 0.045 1 - 6 2 VAL C C 174.93 0.05 1 - 7 2 VAL CA C 62.92 0.10 1 - 8 2 VAL N N 124.80 0.06 1 - 9 3 GLU H H 8.59 0.01 1 - 10 3 GLU HA H 4.23 0.045 1 - 11 3 GLU C C 175.79 0.05 1 - 12 3 GLU CA C 56.00 0.10 1 - 13 3 GLU N N 125.96 0.06 1 - 14 4 ILE H H 8.54 0.01 1 - 15 4 ILE HA H 3.95 0.045 1 - 16 4 ILE C C 175.39 0.05 1 - 17 4 ILE CA C 60.69 0.10 1 - 18 4 ILE N N 122.12 0.06 1 - 19 5 ASN H H 6.96 0.01 1 - 20 5 ASN HA H 4.65 0.045 1 - 21 5 ASN C C 175.39 0.05 1 - 22 5 ASN CA C 51.72 0.10 1 - 23 5 ASN N N 119.60 0.06 1 - 24 6 ASN H H 8.78 0.01 1 - 25 6 ASN HA H 4.80 0.045 1 - 26 6 ASN C C 177.96 0.05 1 - 27 6 ASN CA C 57.07 0.10 1 - 28 6 ASN N N 116.61 0.06 1 - 29 7 GLN H H 8.02 0.01 1 - 30 7 GLN HA H 4.17 0.045 1 - 31 7 GLN C C 177.81 0.05 1 - 32 7 GLN CA C 58.27 0.10 1 - 33 7 GLN N N 119.32 0.06 1 - 34 8 ARG H H 8.64 0.01 1 - 35 8 ARG HA H 3.86 0.045 1 - 36 8 ARG C C 177.75 0.05 1 - 37 8 ARG CA C 59.60 0.10 1 - 38 8 ARG N N 117.65 0.06 1 - 39 9 LYS H H 8.71 0.01 1 - 40 9 LYS HA H 3.86 0.045 1 - 41 9 LYS C C 177.91 0.05 1 - 42 9 LYS CA C 59.54 0.10 1 - 43 9 LYS N N 118.95 0.06 1 - 44 10 ALA H H 7.63 0.01 1 - 45 10 ALA HA H 3.92 0.045 1 - 46 10 ALA C C 179.26 0.05 1 - 47 10 ALA CA C 54.82 0.10 1 - 48 10 ALA N N 119.67 0.06 1 - 49 11 PHE H H 8.15 0.01 1 - 50 11 PHE HA H 4.18 0.045 1 - 51 11 PHE C C 177.09 0.05 1 - 52 11 PHE CA C 62.69 0.10 1 - 53 11 PHE N N 118.91 0.06 1 - 54 12 LEU H H 8.18 0.01 1 - 55 12 LEU HA H 3.85 0.045 1 - 56 12 LEU C C 179.15 0.05 1 - 57 12 LEU CA C 58.13 0.10 1 - 58 12 LEU N N 118.34 0.06 1 - 59 13 ASP H H 8.56 0.01 1 - 60 13 ASP HA H 4.30 0.045 1 - 61 13 ASP C C 179.69 0.05 1 - 62 13 ASP CA C 57.55 0.10 1 - 63 13 ASP N N 120.17 0.06 1 - 64 14 MET H H 8.34 0.01 1 - 65 14 MET HA H 3.72 0.045 1 - 66 14 MET C C 177.53 0.05 1 - 67 14 MET CA C 59.37 0.10 1 - 68 14 MET N N 122.88 0.06 1 - 69 15 LEU H H 8.51 0.01 1 - 70 15 LEU HA H 3.63 0.045 1 - 71 15 LEU C C 177.87 0.05 1 - 72 15 LEU CA C 57.32 0.10 1 - 73 15 LEU N N 121.56 0.06 1 - 74 16 ALA H H 8.46 0.01 1 - 75 16 ALA HA H 3.92 0.045 1 - 76 16 ALA C C 180.10 0.05 1 - 77 16 ALA CA C 53.97 0.10 1 - 78 16 ALA N N 120.54 0.06 1 - 79 17 TRP H H 7.80 0.01 1 - 80 17 TRP HA H 3.85 0.045 1 - 81 17 TRP C C 179.11 0.05 1 - 82 17 TRP CA C 61.89 0.10 1 - 83 17 TRP N N 118.66 0.06 1 - 84 18 SER H H 8.65 0.01 1 - 85 18 SER HA H 4.26 0.045 1 - 86 18 SER C C 178.07 0.05 1 - 87 18 SER CA C 61.44 0.10 1 - 88 18 SER N N 116.09 0.06 1 - 89 19 GLU H H 8.84 0.01 1 - 90 19 GLU HA H 3.90 0.045 1 - 91 19 GLU C C 176.61 0.05 1 - 92 19 GLU CA C 56.46 0.10 1 - 93 19 GLU N N 114.22 0.06 1 - 94 20 GLY H H 7.42 0.01 1 - 95 20 GLY HA2 H 3.87 0.045 2 - 96 20 GLY HA3 H 3.32 0.045 2 - 97 20 GLY C C 173.28 0.05 1 - 98 20 GLY CA C 45.29 0.10 1 - 99 20 GLY N N 105.49 0.06 1 - 100 21 THR H H 7.92 0.01 1 - 101 21 THR HA H 3.99 0.045 1 - 102 21 THR C C 174.92 0.05 1 - 103 21 THR CA C 62.55 0.10 1 - 104 21 THR N N 108.47 0.06 1 - 105 22 ASP H H 6.53 0.01 1 - 106 22 ASP HA H 4.76 0.045 1 - 107 22 ASP C C 174.87 0.05 1 - 108 22 ASP CA C 50.80 0.10 1 - 109 22 ASP N N 120.61 0.06 1 - 110 23 ASN H H 8.14 0.01 1 - 111 23 ASN HA H 5.07 0.045 1 - 112 23 ASN C C 176.58 0.05 1 - 113 23 ASN CA C 51.25 0.10 1 - 114 23 ASN N N 117.47 0.06 1 - 115 24 GLY H H 8.79 0.01 1 - 116 24 GLY HA2 H 4.10 0.045 2 - 117 24 GLY HA3 H 3.72 0.045 2 - 118 24 GLY C C 173.35 0.05 1 - 119 24 GLY CA C 45.66 0.10 1 - 120 24 GLY N N 108.83 0.06 1 - 121 25 ARG H H 7.75 0.01 1 - 122 25 ARG HA H 4.34 0.045 1 - 123 25 ARG C C 176.15 0.05 1 - 124 25 ARG CA C 56.79 0.10 1 - 125 25 ARG N N 118.73 0.06 1 - 126 26 GLN H H 8.22 0.01 1 - 127 26 GLN HA H 4.08 0.045 1 - 128 26 GLN C C 176.98 0.05 1 - 129 26 GLN CA C 54.81 0.10 1 - 130 26 GLN N N 122.03 0.06 1 - 131 27 LYS H H 8.87 0.01 1 - 132 27 LYS HA H 4.13 0.045 1 - 133 27 LYS C C 174.85 0.05 1 - 134 27 LYS CA C 56.94 0.10 1 - 135 27 LYS N N 131.94 0.06 1 - 136 28 THR H H 7.97 0.01 1 - 137 28 THR HA H 4.63 0.045 1 - 138 28 THR C C 172.83 0.05 1 - 139 28 THR CA C 60.73 0.10 1 - 140 28 THR N N 113.42 0.06 1 - 141 29 ARG H H 10.23 0.01 1 - 142 29 ARG HA H 4.55 0.045 1 - 143 29 ARG C C 176.87 0.05 1 - 144 29 ARG CA C 55.25 0.10 1 - 145 29 ARG N N 127.86 0.06 1 - 146 30 ASN H H 8.71 0.01 1 - 147 30 ASN HA H 4.75 0.045 1 - 148 30 ASN C C 173.32 0.05 1 - 149 30 ASN CA C 52.39 0.10 1 - 150 30 ASN N N 116.73 0.06 1 - 151 31 HIS H H 9.22 0.01 1 - 152 31 HIS HA H 3.77 0.045 1 - 153 31 HIS C C 172.11 0.05 1 - 154 31 HIS CA C 56.94 0.10 1 - 155 31 HIS N N 116.02 0.06 1 - 156 32 GLY H H 9.32 0.01 1 - 157 32 GLY HA2 H 3.79 0.045 2 - 158 32 GLY HA3 H 3.52 0.045 2 - 159 32 GLY C C 174.70 0.05 1 - 160 32 GLY CA C 45.69 0.10 1 - 161 32 GLY N N 105.42 0.06 1 - 162 33 TYR H H 8.04 0.01 1 - 163 33 TYR HA H 4.13 0.045 1 - 164 33 TYR C C 173.16 0.05 1 - 165 33 TYR CA C 61.75 0.10 1 - 166 33 TYR N N 116.14 0.06 1 - 167 34 ASP H H 8.91 0.01 1 - 168 34 ASP HA H 3.22 0.045 1 - 169 34 ASP C C 175.16 0.05 1 - 170 34 ASP CA C 52.01 0.10 1 - 171 34 ASP N N 113.27 0.06 1 - 172 35 VAL H H 6.58 0.01 1 - 173 35 VAL HA H 4.03 0.045 1 - 174 35 VAL C C 176.27 0.05 1 - 175 35 VAL CA C 63.57 0.10 1 - 176 35 VAL N N 118.68 0.06 1 - 177 36 ILE H H 9.46 0.01 1 - 178 36 ILE HA H 4.21 0.045 1 - 179 36 ILE C C 174.35 0.05 1 - 180 36 ILE CA C 61.33 0.10 1 - 181 36 ILE N N 130.96 0.06 1 - 182 37 VAL H H 8.22 0.01 1 - 183 37 VAL HA H 3.97 0.045 1 - 184 37 VAL C C 174.57 0.05 1 - 185 37 VAL CA C 63.91 0.10 1 - 186 37 VAL N N 127.02 0.06 1 - 187 38 GLY H H 8.54 0.01 1 - 188 38 GLY HA2 H 4.45 0.045 2 - 189 38 GLY HA3 H 3.49 0.045 2 - 190 38 GLY C C 176.76 0.05 1 - 191 38 GLY CA C 44.59 0.10 1 - 192 38 GLY N N 114.52 0.06 1 - 193 39 GLY H H 9.09 0.01 1 - 194 39 GLY HA2 H 4.49 0.045 2 - 195 39 GLY HA3 H 3.80 0.045 2 - 196 39 GLY C C 175.07 0.05 1 - 197 39 GLY CA C 45.68 0.10 1 - 198 39 GLY N N 108.00 0.06 1 - 199 40 GLU H H 7.91 0.01 1 - 200 40 GLU HA H 4.27 0.045 1 - 201 40 GLU C C 173.28 0.05 1 - 202 40 GLU CA C 56.45 0.10 1 - 203 40 GLU N N 120.55 0.06 1 - 204 41 LEU H H 8.04 0.01 1 - 205 41 LEU HA H 5.66 0.045 1 - 206 41 LEU C C 178.93 0.05 1 - 207 41 LEU CA C 52.93 0.10 1 - 208 41 LEU N N 116.34 0.06 1 - 209 42 PHE H H 8.71 0.01 1 - 210 42 PHE HA H 5.18 0.045 1 - 211 42 PHE C C 174.38 0.05 1 - 212 42 PHE CA C 54.98 0.10 1 - 213 42 PHE N N 118.59 0.06 1 - 214 43 THR H H 8.46 0.01 1 - 215 43 THR HA H 4.30 0.045 1 - 216 43 THR C C 173.32 0.05 1 - 217 43 THR CA C 61.16 0.10 1 - 218 43 THR N N 105.81 0.06 1 - 219 44 ASP H H 7.93 0.01 1 - 220 44 ASP HA H 4.89 0.045 1 - 221 44 ASP C C 175.44 0.05 1 - 222 44 ASP CA C 52.72 0.10 1 - 223 44 ASP N N 122.95 0.06 1 - 224 45 TYR H H 8.90 0.01 1 - 225 45 TYR HA H 4.57 0.045 1 - 226 45 TYR C C 175.95 0.05 1 - 227 45 TYR CA C 58.68 0.10 1 - 228 45 TYR N N 121.87 0.06 1 - 229 46 SER H H 8.95 0.01 1 - 230 46 SER HA H 4.21 0.045 1 - 231 46 SER C C 173.71 0.05 1 - 232 46 SER CA C 62.48 0.10 1 - 233 46 SER N N 116.02 0.06 1 - 234 47 ASP H H 7.43 0.01 1 - 235 47 ASP HA H 4.72 0.045 1 - 236 47 ASP C C 173.57 0.05 1 - 237 47 ASP CA C 51.68 0.10 1 - 238 47 ASP N N 114.25 0.06 1 - 239 48 HIS H H 7.62 0.01 1 - 240 48 HIS N N 123.84 0.06 1 - 241 50 ARG H H 11.31 0.01 1 - 242 50 ARG C C 174.92 0.05 1 - 243 50 ARG CA C 56.70 0.10 1 - 244 50 ARG N N 118.70 0.06 1 - 245 51 LYS H H 7.53 0.01 1 - 246 51 LYS HA H 4.34 0.045 1 - 247 51 LYS C C 174.93 0.05 1 - 248 51 LYS CA C 54.85 0.10 1 - 249 51 LYS N N 118.58 0.06 1 - 250 52 LEU H H 8.43 0.01 1 - 251 52 LEU HA H 4.37 0.045 1 - 252 52 LEU CA C 54.32 0.10 1 - 253 52 LEU N N 126.15 0.06 1 - 254 53 VAL H H 9.04 0.01 1 - 255 53 VAL HA H 4.08 0.045 1 - 256 53 VAL C C 176.12 0.05 1 - 257 53 VAL CA C 62.29 0.10 1 - 258 53 VAL N N 131.46 0.06 1 - 259 54 THR H H 8.89 0.01 1 - 260 54 THR HA H 4.31 0.045 1 - 261 54 THR C C 174.33 0.05 1 - 262 54 THR CA C 62.98 0.10 1 - 263 54 THR N N 123.35 0.06 1 - 264 55 LEU H H 8.75 0.01 1 - 265 55 LEU HA H 4.31 0.045 1 - 266 55 LEU C C 177.27 0.05 1 - 267 55 LEU CA C 56.43 0.10 1 - 268 55 LEU N N 130.26 0.06 1 - 269 56 ASN H H 8.54 0.01 1 - 270 56 ASN HA H 4.76 0.045 1 - 271 56 ASN CA C 52.40 0.10 1 - 272 56 ASN N N 114.52 0.06 1 - 273 57 PRO C C 176.84 0.05 1 - 274 57 PRO CA C 65.90 0.10 1 - 275 58 LYS H H 8.50 0.01 1 - 276 58 LYS HA H 4.51 0.045 1 - 277 58 LYS C C 175.92 0.05 1 - 278 58 LYS CA C 55.03 0.10 1 - 279 58 LYS N N 113.06 0.06 1 - 280 59 LEU H H 7.77 0.01 1 - 281 59 LEU HA H 4.75 0.045 1 - 282 59 LEU C C 173.52 0.05 1 - 283 59 LEU CA C 55.45 0.10 1 - 284 59 LEU N N 124.01 0.06 1 - 285 60 LYS H H 8.48 0.01 1 - 286 60 LYS HA H 5.34 0.045 1 - 287 60 LYS C C 175.93 0.05 1 - 288 60 LYS CA C 54.28 0.10 1 - 289 60 LYS N N 125.20 0.06 1 - 290 61 SER H H 8.93 0.01 1 - 291 61 SER HA H 4.87 0.045 1 - 292 61 SER C C 173.20 0.05 1 - 293 61 SER CA C 56.33 0.10 1 - 294 61 SER N N 113.27 0.06 1 - 295 62 THR H H 7.00 0.01 1 - 296 62 THR HA H 5.24 0.045 1 - 297 62 THR C C 175.34 0.05 1 - 298 62 THR CA C 59.98 0.10 1 - 299 62 THR N N 112.25 0.06 1 - 300 63 GLY H H 8.61 0.01 1 - 301 63 GLY HA2 H 3.52 0.045 2 - 302 63 GLY HA3 H 3.17 0.045 2 - 303 63 GLY C C 172.73 0.05 1 - 304 63 GLY CA C 46.67 0.10 1 - 305 63 GLY N N 109.90 0.06 1 - 306 64 ALA H H 8.00 0.01 1 - 307 64 ALA HA H 5.13 0.045 1 - 308 64 ALA C C 178.75 0.05 1 - 309 64 ALA CA C 51.65 0.10 1 - 310 64 ALA N N 119.05 0.06 1 - 311 65 GLY H H 9.42 0.01 1 - 312 65 GLY HA2 H 4.51 0.045 2 - 313 65 GLY HA3 H 3.90 0.045 2 - 314 65 GLY C C 175.55 0.05 1 - 315 65 GLY CA C 43.87 0.10 1 - 316 65 GLY N N 107.23 0.06 1 - 317 66 ARG H H 8.32 0.01 1 - 318 66 ARG C C 175.99 0.05 1 - 319 66 ARG CA C 58.65 0.10 1 - 320 66 ARG N N 121.69 0.06 1 - 321 67 TYR H H 8.41 0.01 1 - 322 67 TYR HA H 4.64 0.045 1 - 323 67 TYR C C 175.31 0.05 1 - 324 67 TYR CA C 53.20 0.10 1 - 325 67 TYR N N 112.07 0.06 1 - 326 68 GLN H H 7.85 0.01 1 - 327 68 GLN HA H 3.44 0.045 1 - 328 68 GLN C C 174.21 0.05 1 - 329 68 GLN CA C 55.60 0.10 1 - 330 68 GLN N N 114.28 0.06 1 - 331 69 LEU H H 7.86 0.01 1 - 332 69 LEU HA H 4.80 0.045 1 - 333 69 LEU C C 178.64 0.05 1 - 334 69 LEU CA C 54.57 0.10 1 - 335 69 LEU N N 119.85 0.06 1 - 336 70 LEU H H 8.45 0.01 1 - 337 70 LEU HA H 4.30 0.045 1 - 338 70 LEU C C 178.92 0.05 1 - 339 70 LEU CA C 54.62 0.10 1 - 340 70 LEU N N 127.07 0.06 1 - 341 71 SER H H 8.96 0.01 1 - 342 71 SER C C 176.31 0.05 1 - 343 71 SER CA C 62.20 0.10 1 - 344 71 SER N N 120.09 0.06 1 - 345 72 ARG H H 8.04 0.01 1 - 346 72 ARG HA H 4.15 0.045 1 - 347 72 ARG C C 178.91 0.05 1 - 348 72 ARG CA C 58.72 0.10 1 - 349 72 ARG N N 117.86 0.06 1 - 350 73 TRP H H 6.68 0.01 1 - 351 73 TRP HA H 5.05 0.045 1 - 352 73 TRP C C 178.35 0.05 1 - 353 73 TRP CA C 57.58 0.10 1 - 354 73 TRP N N 118.59 0.06 1 - 355 74 TRP H H 8.59 0.01 1 - 356 74 TRP HA H 5.03 0.045 1 - 357 74 TRP C C 176.35 0.05 1 - 358 74 TRP CA C 59.80 0.10 1 - 359 74 TRP N N 120.99 0.06 1 - 360 75 ASP H H 8.26 0.01 1 - 361 75 ASP HA H 3.99 0.045 1 - 362 75 ASP C C 178.25 0.05 1 - 363 75 ASP CA C 57.66 0.10 1 - 364 75 ASP N N 115.35 0.06 1 - 365 76 ALA H H 7.17 0.01 1 - 366 76 ALA HA H 4.14 0.045 1 - 367 76 ALA C C 180.56 0.05 1 - 368 76 ALA CA C 54.60 0.10 1 - 369 76 ALA N N 119.99 0.06 1 - 370 77 TYR H H 8.65 0.01 1 - 371 77 TYR HA H 4.81 0.045 1 - 372 77 TYR C C 178.41 0.05 1 - 373 77 TYR CA C 63.08 0.10 1 - 374 77 TYR N N 115.84 0.06 1 - 375 78 ARG H H 9.29 0.01 1 - 376 78 ARG HA H 3.62 0.045 1 - 377 78 ARG C C 178.24 0.05 1 - 378 78 ARG CA C 59.55 0.10 1 - 379 78 ARG N N 119.60 0.06 1 - 380 79 LYS H H 6.75 0.01 1 - 381 79 LYS HA H 4.15 0.045 1 - 382 79 LYS C C 178.82 0.05 1 - 383 79 LYS CA C 58.20 0.10 1 - 384 79 LYS N N 118.25 0.06 1 - 385 80 GLN H H 7.66 0.01 1 - 386 80 GLN HA H 4.01 0.045 1 - 387 80 GLN C C 178.03 0.05 1 - 388 80 GLN CA C 58.90 0.10 1 - 389 80 GLN N N 119.18 0.06 1 - 390 81 LEU H H 8.31 0.01 1 - 391 81 LEU HA H 4.44 0.045 1 - 392 81 LEU C C 177.01 0.05 1 - 393 81 LEU CA C 54.36 0.10 1 - 394 81 LEU N N 113.15 0.06 1 - 395 82 GLY H H 7.51 0.01 1 - 396 82 GLY HA2 H 3.90 0.045 2 - 397 82 GLY HA3 H 3.90 0.045 2 - 398 82 GLY C C 175.17 0.05 1 - 399 82 GLY CA C 46.85 0.10 1 - 400 82 GLY N N 109.49 0.06 1 - 401 83 LEU H H 7.94 0.01 1 - 402 83 LEU HA H 4.56 0.045 1 - 403 83 LEU C C 178.36 0.05 1 - 404 83 LEU CA C 54.16 0.10 1 - 405 83 LEU N N 117.42 0.06 1 - 406 84 LYS H H 9.22 0.01 1 - 407 84 LYS HA H 4.44 0.045 1 - 408 84 LYS C C 175.40 0.05 1 - 409 84 LYS CA C 56.42 0.10 1 - 410 84 LYS N N 120.62 0.06 1 - 411 85 ASP H H 7.89 0.01 1 - 412 85 ASP HA H 5.05 0.045 1 - 413 85 ASP C C 173.50 0.05 1 - 414 85 ASP CA C 52.45 0.10 1 - 415 85 ASP N N 114.70 0.06 1 - 416 86 PHE H H 8.79 0.01 1 - 417 86 PHE HA H 4.89 0.045 1 - 418 86 PHE C C 175.54 0.05 1 - 419 86 PHE CA C 55.60 0.10 1 - 420 86 PHE N N 121.23 0.06 1 - 421 87 SER H H 8.09 0.01 1 - 422 87 SER HA H 4.04 0.045 1 - 423 87 SER CA C 58.07 0.10 1 - 424 87 SER N N 113.47 0.06 1 - 425 88 PRO C C 176.86 0.05 1 - 426 88 PRO CA C 67.41 0.10 1 - 427 89 LYS H H 7.87 0.01 1 - 428 89 LYS HA H 3.98 0.045 1 - 429 89 LYS C C 180.23 0.05 1 - 430 89 LYS CA C 59.47 0.10 1 - 431 89 LYS N N 113.98 0.06 1 - 432 90 SER H H 7.68 0.01 1 - 433 90 SER HA H 4.43 0.045 1 - 434 90 SER C C 175.29 0.05 1 - 435 90 SER CA C 61.35 0.10 1 - 436 90 SER N N 117.72 0.06 1 - 437 91 GLN H H 8.46 0.01 1 - 438 91 GLN HA H 3.96 0.045 1 - 439 91 GLN C C 180.03 0.05 1 - 440 91 GLN CA C 60.59 0.10 1 - 441 91 GLN N N 120.90 0.06 1 - 442 92 ASP H H 9.04 0.01 1 - 443 92 ASP HA H 4.39 0.045 1 - 444 92 ASP C C 177.21 0.05 1 - 445 92 ASP CA C 57.62 0.10 1 - 446 92 ASP N N 119.39 0.06 1 - 447 93 ALA H H 7.97 0.01 1 - 448 93 ALA HA H 4.15 0.045 1 - 449 93 ALA C C 181.27 0.05 1 - 450 93 ALA CA C 55.32 0.10 1 - 451 93 ALA N N 119.27 0.06 1 - 452 94 VAL H H 8.14 0.01 1 - 453 94 VAL HA H 3.31 0.045 1 - 454 94 VAL C C 176.95 0.05 1 - 455 94 VAL CA C 67.44 0.10 1 - 456 94 VAL N N 117.47 0.06 1 - 457 95 ALA H H 7.69 0.01 1 - 458 95 ALA HA H 4.62 0.045 1 - 459 95 ALA C C 180.60 0.05 1 - 460 95 ALA CA C 55.45 0.10 1 - 461 95 ALA N N 120.96 0.06 1 - 462 96 LEU H H 8.54 0.01 1 - 463 96 LEU HA H 3.94 0.045 1 - 464 96 LEU C C 178.61 0.05 1 - 465 96 LEU CA C 57.73 0.10 1 - 466 96 LEU N N 113.48 0.06 1 - 467 97 GLN H H 8.00 0.01 1 - 468 97 GLN HA H 3.88 0.045 1 - 469 97 GLN C C 178.50 0.05 1 - 470 97 GLN CA C 58.11 0.10 1 - 471 97 GLN N N 120.85 0.06 1 - 472 98 GLN H H 8.45 0.01 1 - 473 98 GLN HA H 3.76 0.045 1 - 474 98 GLN C C 179.46 0.05 1 - 475 98 GLN CA C 60.11 0.10 1 - 476 98 GLN N N 118.82 0.06 1 - 477 99 ILE H H 8.26 0.01 1 - 478 99 ILE HA H 3.46 0.045 1 - 479 99 ILE C C 178.59 0.05 1 - 480 99 ILE CA C 65.92 0.10 1 - 481 99 ILE N N 119.59 0.06 1 - 482 100 LYS H H 8.79 0.01 1 - 483 100 LYS C C 182.34 0.05 1 - 484 100 LYS CA C 58.94 0.10 1 - 485 100 LYS N N 121.23 0.06 1 - 486 101 GLU H H 8.66 0.01 1 - 487 101 GLU HA H 4.06 0.045 1 - 488 101 GLU C C 178.01 0.05 1 - 489 101 GLU CA C 58.63 0.10 1 - 490 101 GLU N N 120.26 0.06 1 - 491 102 ARG H H 7.50 0.01 1 - 492 102 ARG HA H 4.44 0.045 1 - 493 102 ARG C C 176.56 0.05 1 - 494 102 ARG CA C 53.73 0.10 1 - 495 102 ARG N N 115.92 0.06 1 - 496 103 GLY H H 8.12 0.01 1 - 497 103 GLY HA2 H 4.10 0.045 2 - 498 103 GLY HA3 H 3.96 0.045 2 - 499 103 GLY C C 174.89 0.05 1 - 500 103 GLY CA C 45.68 0.10 1 - 501 103 GLY N N 106.45 0.06 1 - 502 104 ALA H H 7.16 0.01 1 - 503 104 ALA HA H 4.74 0.045 1 - 504 104 ALA C C 178.17 0.05 1 - 505 104 ALA CA C 51.30 0.10 1 - 506 104 ALA N N 115.28 0.06 1 - 507 105 LEU H H 8.40 0.01 1 - 508 105 LEU HA H 3.84 0.045 1 - 509 105 LEU CA C 59.71 0.10 1 - 510 105 LEU N N 120.56 0.06 1 - 511 106 PRO C C 179.79 0.05 1 - 512 106 PRO CA C 65.61 0.10 1 - 513 107 MET H H 6.43 0.01 1 - 514 107 MET HA H 3.95 0.045 1 - 515 107 MET C C 177.66 0.05 1 - 516 107 MET CA C 58.90 0.10 1 - 517 107 MET N N 112.50 0.06 1 - 518 108 ILE H H 7.58 0.01 1 - 519 108 ILE HA H 3.10 0.045 1 - 520 108 ILE C C 178.50 0.05 1 - 521 108 ILE CA C 64.91 0.10 1 - 522 108 ILE N N 119.99 0.06 1 - 523 109 ASP H H 8.44 0.01 1 - 524 109 ASP HA H 4.23 0.045 1 - 525 109 ASP C C 178.30 0.05 1 - 526 109 ASP CA C 57.64 0.10 1 - 527 109 ASP N N 119.34 0.06 1 - 528 110 ARG H H 7.46 0.01 1 - 529 110 ARG HA H 4.46 0.045 1 - 530 110 ARG C C 176.27 0.05 1 - 531 110 ARG CA C 55.75 0.10 1 - 532 110 ARG N N 113.36 0.06 1 - 533 111 GLY H H 7.70 0.01 1 - 534 111 GLY HA2 H 3.56 0.045 2 - 535 111 GLY HA3 H 4.53 0.045 2 - 536 111 GLY C C 175.44 0.05 1 - 537 111 GLY CA C 45.58 0.10 1 - 538 111 GLY N N 105.37 0.06 1 - 539 112 ASP H H 8.81 0.01 1 - 540 112 ASP HA H 5.22 0.045 1 - 541 112 ASP C C 176.32 0.05 1 - 542 112 ASP CA C 52.77 0.10 1 - 543 112 ASP N N 127.74 0.06 1 - 544 113 ILE H H 7.50 0.01 1 - 545 113 ILE HA H 3.47 0.045 1 - 546 113 ILE C C 177.97 0.05 1 - 547 113 ILE CA C 60.97 0.10 1 - 548 113 ILE N N 118.97 0.06 1 - 549 114 ARG H H 9.10 0.01 1 - 550 114 ARG HA H 3.83 0.045 1 - 551 114 ARG C C 179.06 0.05 1 - 552 114 ARG CA C 60.92 0.10 1 - 553 114 ARG N N 121.95 0.06 1 - 554 115 GLN H H 8.34 0.01 1 - 555 115 GLN HA H 4.07 0.045 1 - 556 115 GLN C C 178.64 0.05 1 - 557 115 GLN CA C 59.25 0.10 1 - 558 115 GLN N N 118.00 0.06 1 - 559 116 ALA H H 7.80 0.01 1 - 560 116 ALA HA H 4.06 0.045 1 - 561 116 ALA C C 179.70 0.05 1 - 562 116 ALA CA C 55.32 0.10 1 - 563 116 ALA N N 121.81 0.06 1 - 564 117 ILE H H 8.81 0.01 1 - 565 117 ILE HA H 3.57 0.045 1 - 566 117 ILE C C 176.85 0.05 1 - 567 117 ILE CA C 66.81 0.10 1 - 568 117 ILE N N 118.74 0.06 1 - 569 118 ASP H H 7.53 0.01 1 - 570 118 ASP HA H 4.57 0.045 1 - 571 118 ASP C C 180.52 0.05 1 - 572 118 ASP CA C 57.79 0.10 1 - 573 118 ASP N N 116.27 0.06 1 - 574 119 ARG H H 8.39 0.01 1 - 575 119 ARG HA H 4.24 0.045 1 - 576 119 ARG C C 178.13 0.05 1 - 577 119 ARG CA C 57.36 0.10 1 - 578 119 ARG N N 117.43 0.06 1 - 579 120 CYS H H 8.06 0.01 1 - 580 120 CYS HA H 4.53 0.045 1 - 581 120 CYS C C 175.87 0.05 1 - 582 120 CYS CA C 61.86 0.10 1 - 583 120 CYS N N 112.19 0.06 1 - 584 121 SER H H 8.12 0.01 1 - 585 121 SER HA H 4.52 0.045 1 - 586 121 SER C C 173.64 0.05 1 - 587 121 SER CA C 61.47 0.10 1 - 588 121 SER N N 119.70 0.06 1 - 589 122 ASN H H 7.64 0.01 1 - 590 122 ASN HA H 4.61 0.045 1 - 591 122 ASN C C 175.05 0.05 1 - 592 122 ASN CA C 54.47 0.10 1 - 593 122 ASN N N 115.78 0.06 1 - 594 123 ILE H H 7.63 0.01 1 - 595 123 ILE HA H 3.63 0.045 1 - 596 123 ILE C C 175.66 0.05 1 - 597 123 ILE CA C 62.31 0.10 1 - 598 123 ILE N N 119.05 0.06 1 - 599 124 TRP H H 7.09 0.01 1 - 600 124 TRP HA H 4.71 0.045 1 - 601 124 TRP C C 175.22 0.05 1 - 602 124 TRP CA C 60.70 0.10 1 - 603 124 TRP N N 118.66 0.06 1 - 604 125 ALA H H 8.72 0.01 1 - 605 125 ALA HA H 4.35 0.045 1 - 606 125 ALA C C 177.63 0.05 1 - 607 125 ALA CA C 53.47 0.10 1 - 608 125 ALA N N 124.99 0.06 1 - 609 126 SER H H 8.03 0.01 1 - 610 126 SER HA H 4.28 0.045 1 - 611 126 SER C C 174.96 0.05 1 - 612 126 SER CA C 59.56 0.10 1 - 613 126 SER N N 110.12 0.06 1 - 614 127 LEU H H 7.73 0.01 1 - 615 127 LEU HA H 4.49 0.045 1 - 616 127 LEU CA C 51.81 0.10 1 - 617 127 LEU N N 123.03 0.06 1 - 618 128 PRO HA H 4.43 0.045 1 - 619 129 GLY H H 7.80 0.01 1 - 620 129 GLY HA2 H 4.29 0.045 2 - 621 129 GLY HA3 H 3.81 0.045 2 - 622 129 GLY C C 174.99 0.05 1 - 623 129 GLY CA C 44.04 0.10 1 - 624 129 GLY N N 106.48 0.06 1 - 625 130 ALA H H 8.55 0.01 1 - 626 130 ALA HA H 3.73 0.045 1 - 627 130 ALA C C 179.04 0.05 1 - 628 130 ALA CA C 53.53 0.10 1 - 629 130 ALA N N 123.77 0.06 1 - 630 131 GLY H H 8.54 0.01 1 - 631 131 GLY HA2 H 3.80 0.045 2 - 632 131 GLY HA3 H 3.80 0.045 2 - 633 131 GLY C C 174.53 0.05 1 - 634 131 GLY CA C 45.13 0.10 1 - 635 131 GLY N N 105.26 0.06 1 - 636 132 TYR H H 8.04 0.01 1 - 637 132 TYR HA H 4.66 0.045 1 - 638 132 TYR C C 176.99 0.05 1 - 639 132 TYR CA C 57.43 0.10 1 - 640 132 TYR N N 119.13 0.06 1 - 641 133 GLY H H 8.70 0.01 1 - 642 133 GLY HA2 H 3.96 0.045 2 - 643 133 GLY HA3 H 3.81 0.045 2 - 644 133 GLY C C 174.90 0.05 1 - 645 133 GLY CA C 45.93 0.10 1 - 646 133 GLY N N 110.41 0.06 1 - 647 134 GLN H H 8.09 0.01 1 - 648 134 GLN HA H 4.35 0.045 1 - 649 134 GLN C C 175.73 0.05 1 - 650 134 GLN CA C 55.55 0.10 1 - 651 134 GLN N N 118.05 0.06 1 - 652 135 PHE H H 8.08 0.01 1 - 653 135 PHE HA H 4.31 0.045 1 - 654 135 PHE CA C 59.83 0.10 1 - 655 135 PHE N N 119.37 0.06 1 - 656 136 GLU HA H 3.98 0.045 1 - 657 136 GLU C C 177.37 0.05 1 - 658 137 HIS H H 8.31 0.01 1 - 659 137 HIS HA H 4.53 0.045 1 - 660 137 HIS C C 176.57 0.05 1 - 661 137 HIS CA C 56.91 0.10 1 - 662 137 HIS N N 116.25 0.06 1 - 663 138 LYS H H 8.34 0.01 1 - 664 138 LYS HA H 4.23 0.045 1 - 665 138 LYS C C 179.12 0.05 1 - 666 138 LYS CA C 58.18 0.10 1 - 667 138 LYS N N 119.08 0.06 1 - 668 139 ALA H H 9.09 0.01 1 - 669 139 ALA HA H 4.02 0.045 1 - 670 139 ALA C C 178.74 0.05 1 - 671 139 ALA CA C 55.12 0.10 1 - 672 139 ALA N N 121.71 0.06 1 - 673 140 ASP H H 8.34 0.01 1 - 674 140 ASP HA H 4.26 0.045 1 - 675 140 ASP C C 179.58 0.05 1 - 676 140 ASP CA C 57.90 0.10 1 - 677 140 ASP N N 116.56 0.06 1 - 678 141 SER H H 7.80 0.01 1 - 679 141 SER HA H 4.26 0.045 1 - 680 141 SER C C 176.50 0.05 1 - 681 141 SER CA C 61.48 0.10 1 - 682 141 SER N N 116.00 0.06 1 - 683 142 LEU H H 7.58 0.01 1 - 684 142 LEU HA H 3.86 0.045 1 - 685 142 LEU C C 178.48 0.05 1 - 686 142 LEU CA C 57.92 0.10 1 - 687 142 LEU N N 123.68 0.06 1 - 688 143 ILE H H 8.55 0.01 1 - 689 143 ILE HA H 4.25 0.045 1 - 690 143 ILE C C 177.75 0.05 1 - 691 143 ILE CA C 64.32 0.10 1 - 692 143 ILE N N 120.05 0.06 1 - 693 144 ALA H H 7.70 0.01 1 - 694 144 ALA HA H 4.03 0.045 1 - 695 144 ALA C C 180.72 0.05 1 - 696 144 ALA CA C 55.33 0.10 1 - 697 144 ALA N N 120.52 0.06 1 - 698 145 LYS H H 7.28 0.01 1 - 699 145 LYS HA H 3.82 0.045 1 - 700 145 LYS C C 177.90 0.05 1 - 701 145 LYS CA C 56.64 0.10 1 - 702 145 LYS N N 118.22 0.06 1 - 703 146 PHE H H 8.40 0.01 1 - 704 146 PHE HA H 3.84 0.045 1 - 705 146 PHE C C 177.44 0.05 1 - 706 146 PHE CA C 61.84 0.10 1 - 707 146 PHE N N 121.07 0.06 1 - 708 147 LYS H H 8.29 0.01 1 - 709 147 LYS HA H 4.34 0.045 1 - 710 147 LYS C C 181.68 0.05 1 - 711 147 LYS CA C 58.93 0.10 1 - 712 147 LYS N N 117.79 0.06 1 - 713 148 GLU H H 8.25 0.01 1 - 714 148 GLU HA H 3.85 0.045 1 - 715 148 GLU C C 177.85 0.05 1 - 716 148 GLU CA C 59.04 0.10 1 - 717 148 GLU N N 123.02 0.06 1 - 718 149 ALA H H 7.62 0.01 1 - 719 149 ALA HA H 4.28 0.045 1 - 720 149 ALA C C 176.78 0.05 1 - 721 149 ALA CA C 51.79 0.10 1 - 722 149 ALA N N 118.60 0.06 1 - 723 150 GLY H H 7.70 0.01 1 - 724 150 GLY HA2 H 3.56 0.045 2 - 725 150 GLY HA3 H 4.27 0.045 2 - 726 150 GLY C C 174.85 0.05 1 - 727 150 GLY CA C 44.39 0.10 1 - 728 150 GLY N N 105.37 0.06 1 - 729 151 GLY H H 7.79 0.01 1 - 730 151 GLY HA2 H 3.54 0.045 2 - 731 151 GLY HA3 H 2.03 0.045 2 - 732 151 GLY C C 172.51 0.05 1 - 733 151 GLY CA C 44.25 0.10 1 - 734 151 GLY N N 109.54 0.06 1 - 735 152 THR H H 9.82 0.01 1 - 736 152 THR HA H 4.64 0.045 1 - 737 152 THR C C 173.74 0.05 1 - 738 152 THR CA C 61.51 0.10 1 - 739 152 THR N N 117.61 0.06 1 - 740 153 VAL H H 8.85 0.01 1 - 741 153 VAL HA H 4.65 0.045 1 - 742 153 VAL C C 175.56 0.05 1 - 743 153 VAL CA C 60.46 0.10 1 - 744 153 VAL N N 123.35 0.06 1 - 745 154 ARG H H 8.90 0.01 1 - 746 154 ARG HA H 4.40 0.045 1 - 747 154 ARG C C 175.81 0.05 1 - 748 154 ARG CA C 56.09 0.10 1 - 749 154 ARG N N 127.45 0.06 1 - 750 155 GLU H H 8.61 0.01 1 - 751 155 GLU HA H 4.41 0.045 1 - 752 155 GLU C C 175.95 0.05 1 - 753 155 GLU CA C 55.90 0.10 1 - 754 155 GLU N N 125.27 0.06 1 - 755 156 ILE H H 8.18 0.01 1 - 756 156 ILE HA H 4.21 0.045 1 - 757 156 ILE C C 175.66 0.05 1 - 758 156 ILE CA C 60.90 0.10 1 - 759 156 ILE N N 120.13 0.06 1 - 760 157 ASP H H 8.45 0.01 1 - 761 157 ASP HA H 4.64 0.045 1 - 762 157 ASP C C 175.03 0.05 1 - 763 157 ASP CA C 54.25 0.10 1 - 764 157 ASP N N 124.14 0.06 1 - 765 158 VAL H H 7.63 0.01 1 - 766 158 VAL HA H 4.02 0.045 1 - 767 158 VAL CA C 63.40 0.10 1 - 768 158 VAL N N 123.06 0.06 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr16668.str.corr b/train_model/shifts/bmr16668.str.corr deleted file mode 100644 index b06e8d1..0000000 --- a/train_model/shifts/bmr16668.str.corr +++ /dev/null @@ -1,2339 +0,0 @@ -data_16668 - -#Corrected using PDB structure: 2GCNA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 16 C HA 4.79 3.93 -#161 A HA 5.27 4.08 -# -#After reference correction, the following residues still -#have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 16 C CA 53.68 59.76 -# 25 F CA 54.91 61.49 -# 37 T CA 60.64 66.08 -# -#After reference correction, the following residues still -#have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 22 L C 174.52 179.70 -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -# 64 E N 119.38 130.89 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.04 -0.14 -0.06 0.14 0.00 -0.04 -# -#bmr16668.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr16668.str file): -#HA CA CB CO N HN -#N/A -0.10 -0.10 +0.14 +0.00 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 +/-0.14 +/-0.16 +/-0.12 +/-0.27 +/-0.05 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.841 0.949 0.993 0.833 0.887 0.712 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.156 0.826 0.934 0.757 1.617 0.297 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -GTPase RhoA-GDP -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Gasmi-Seabrook Genevieve . . - 2 Ikura Mitsu . . - - stop_ - - _BMRB_accession_number 16668 - _BMRB_flat_file_name bmr16668.str - _Entry_type new - _Submission_date 2010-01-07 - _Accession_date 2010-01-07 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details 'RhoA-GDP chemical shifts assignments' - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - spectral_peak_list 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 270 - '13C chemical shifts' 479 - '15N chemical shifts' 152 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2010-02-16 original author . - - stop_ - - loop_ - _Related_BMRB_accession_number - _Relationship - - 16669 RhoA-GTPgS - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_RhoA-GDP - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title 'A real-time NMR study of guanine nucleotide exchange and activation of RhoA by PDZ-RHOGEF.' - _Citation_status published - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID 20018869 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Gasmi-Seabrook Genevieve M.C. . - 2 Marshall Christopher B. . - 3 Cheung Melissa . . - 4 Kim Bryan . . - 5 Wang Feng . . - 6 Jang 'Ying Ju' . . - 7 Mak Tak W. . - 8 Stambolic Vuk . . - 9 Ikura Mitsuhiko . . - - stop_ - - _Journal_abbreviation 'J. Biol. Chem.' - _Journal_name_full 'The Journal of biological chemistry' - _Journal_volume . - _Journal_issue . - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first . - _Page_last . - _Year 2009 - _Details . - - loop_ - _Keyword - - GTPases - RhoA - NMR - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name 'RhoA-GDP monomer' - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - protein $GTPase_RhoA - nucleotide $GDP - - stop_ - - _System_molecular_weight 20.400 - _System_physical_state native - _System_oligomer_state ? - _System_paramagnetic no - _System_thiol_state . - - loop_ - _Biological_function - - GTPase - - stop_ - - _Database_query_date . - _Details 'RhoA GDP-bound form' - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_GTPase_RhoA - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common GTPase_RhoA - _Molecular_mass . - _Mol_thiol_state 'all free' - - loop_ - _Biological_function - - GTPase - - stop_ - - _Details . - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 181 - _Mol_residue_sequence -; -MAAIRKKLVIVGDGACGKTC -LLIVFSKDQFPEVYVPTVFE -NYVADIEVDGKQVELALWDT -AGQEDYDRLRPLSYPDTDVI -LMCFSIDSPDSLENIPEKWT -PEVKHFCPNVPIILVGNKKD -LRNDEHTRRELAKMKQEPVK -PEEGRDMANRIGAFGYMECS -AKTKDGVREVFEMATRAALQ -A -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 ALA 3 ALA 4 ILE 5 ARG - 6 LYS 7 LYS 8 LEU 9 VAL 10 ILE - 11 VAL 12 GLY 13 ASP 14 GLY 15 ALA - 16 CYS 17 GLY 18 LYS 19 THR 20 CYS - 21 LEU 22 LEU 23 ILE 24 VAL 25 PHE - 26 SER 27 LYS 28 ASP 29 GLN 30 PHE - 31 PRO 32 GLU 33 VAL 34 TYR 35 VAL - 36 PRO 37 THR 38 VAL 39 PHE 40 GLU - 41 ASN 42 TYR 43 VAL 44 ALA 45 ASP - 46 ILE 47 GLU 48 VAL 49 ASP 50 GLY - 51 LYS 52 GLN 53 VAL 54 GLU 55 LEU - 56 ALA 57 LEU 58 TRP 59 ASP 60 THR - 61 ALA 62 GLY 63 GLN 64 GLU 65 ASP - 66 TYR 67 ASP 68 ARG 69 LEU 70 ARG - 71 PRO 72 LEU 73 SER 74 TYR 75 PRO - 76 ASP 77 THR 78 ASP 79 VAL 80 ILE - 81 LEU 82 MET 83 CYS 84 PHE 85 SER - 86 ILE 87 ASP 88 SER 89 PRO 90 ASP - 91 SER 92 LEU 93 GLU 94 ASN 95 ILE - 96 PRO 97 GLU 98 LYS 99 TRP 100 THR - 101 PRO 102 GLU 103 VAL 104 LYS 105 HIS - 106 PHE 107 CYS 108 PRO 109 ASN 110 VAL - 111 PRO 112 ILE 113 ILE 114 LEU 115 VAL - 116 GLY 117 ASN 118 LYS 119 LYS 120 ASP - 121 LEU 122 ARG 123 ASN 124 ASP 125 GLU - 126 HIS 127 THR 128 ARG 129 ARG 130 GLU - 131 LEU 132 ALA 133 LYS 134 MET 135 LYS - 136 GLN 137 GLU 138 PRO 139 VAL 140 LYS - 141 PRO 142 GLU 143 GLU 144 GLY 145 ARG - 146 ASP 147 MET 148 ALA 149 ASN 150 ARG - 151 ILE 152 GLY 153 ALA 154 PHE 155 GLY - 156 TYR 157 MET 158 GLU 159 CYS 160 SER - 161 ALA 162 LYS 163 THR 164 LYS 165 ASP - 166 GLY 167 VAL 168 ARG 169 GLU 170 VAL - 171 PHE 172 GLU 173 MET 174 ALA 175 THR - 176 ARG 177 ALA 178 ALA 179 LEU 180 GLN - 181 ALA - - stop_ - - _Sequence_homology_query_date 2010-02-20 - _Sequence_homology_query_revised_last_date 2010-02-20 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - BMRB 16669 GTPase_RhoA 100.00 181 100.00 100.00 7.75e-103 - PDB 1A2B "Human Rhoa Complexed With Gtp Analogue" 100.00 182 99.45 99.45 5.55e-102 - PDB 1CC0 "Crystal Structure Of The Rhoa.Gdp-Rhogdi Complex" 100.00 190 99.45 99.45 8.85e-102 - PDB 1CXZ "Crystal Structure Of Human Rhoa Complexed With The Effector Domain Of The Protein Kinase PknPRK1" 100.00 182 99.45 99.45 5.55e-102 - PDB 1FTN "Crystal Structure Of The Human RhoaGDP COMPLEX" 100.00 193 99.45 99.45 5.93e-102 - PDB 1LB1 "Crystal Structure Of The Dbl And Pleckstrin Homology Domains Of Dbs In Complex With Rhoa" 100.00 192 100.00 100.00 4.43e-103 - PDB 1OW3 "Crystal Structure Of Rhoa.Gdp.Mgf3-In Complex With Rhogap" 100.00 193 99.45 99.45 5.93e-102 - PDB 1S1C "Crystal Structure Of The Complex Between The Human Rhoa And Rho-Binding Domain Of Human Rocki" 100.00 183 100.00 100.00 6.18e-103 - PDB 1TX4 "RhoRHOGAPGDP(DOT)ALF4 COMPLEX" 97.79 177 99.44 99.44 2.20e-99 - PDB 1X86 "Crystal Structure Of The DhPH DOMAINS OF LEUKEMIA- Associated Rhogef In Complex With Rhoa" 100.00 196 100.00 100.00 7.88e-103 - PDB 1XCG "Crystal Structure Of Human Rhoa In Complex With DhPH Fragment Of Pdzrhogef" 98.34 178 99.44 99.44 4.51e-100 - PDB 2RGN "Crystal Structure Of P63rhogef Complex With Galpha-Q And Rhoa" 100.00 196 100.00 100.00 7.88e-103 - DBJ BAA20863 "RhoA [Rattus norvegicus]" 94.48 174 100.00 100.00 3.48e-97 - DBJ BAC36896 "unnamed protein product [Mus musculus]" 100.00 193 100.00 100.00 6.67e-103 - DBJ BAC38971 "unnamed protein product [Mus musculus]" 100.00 193 100.00 100.00 6.67e-103 - DBJ BAC99017 "Raichu-1237X [synthetic construct]" 100.00 777 100.00 100.00 1.95e-104 - DBJ BAD96276 "ras homolog gene family, member A variant [Homo sapiens]" 100.00 193 99.45 99.45 1.88e-102 - EMBL CAA28690 "unnamed protein product [Homo sapiens]" 100.00 193 100.00 100.00 6.13e-103 - EMBL CAA39802 "rho1 [Canis familiaris]" 100.00 193 99.45 99.45 2.64e-102 - EMBL CAC08447 "RhoA GTPase [Gallus gallus]" 100.00 193 100.00 100.00 6.50e-103 - EMBL CAE46190 "hypothetical protein [Homo sapiens]" 100.00 193 100.00 100.00 6.13e-103 - EMBL CAF94988 "unnamed protein product [Tetraodon nigroviridis]" 99.45 193 98.33 98.89 1.74e-100 - GB AAA30409 "rho (Gb) protein [Bos taurus]" 100.00 193 100.00 100.00 6.13e-103 - GB AAA50612 "multidrug resistance protein [Homo sapiens]" 97.79 189 100.00 100.00 1.68e-100 - GB AAC18962 "GTPase cRhoA [Gallus gallus]" 100.00 193 100.00 100.00 6.50e-103 - GB AAC23710 "Rho family GTPase [Mus musculus]" 100.00 193 99.45 99.45 1.06e-101 - GB AAC33178 "GTP-binding protein [Homo sapiens]" 100.00 193 100.00 100.00 6.13e-103 - REF NP_001003273 "ras homolog gene family, member A precursor [Canis lupus familiaris]" 100.00 193 99.45 99.45 2.64e-102 - REF NP_001124755 "ras homolog gene family, member A precursor [Pongo abelii]" 100.00 193 100.00 100.00 4.73e-103 - REF NP_001155347 "ras homolog gene family, member A [Ovis aries]" 100.00 193 100.00 100.00 6.13e-103 - REF NP_001158532 "Transforming protein RhoA [Oncorhynchus mykiss]" 100.00 193 98.90 98.90 1.29e-101 - REF NP_001655 "ras homolog gene family, member A precursor [Homo sapiens]" 100.00 193 100.00 100.00 6.13e-103 - SP P24406 "RecName: Full=Transforming protein RhoA; AltName: Full=Rho1; Flags: Precursor" 100.00 193 99.45 99.45 2.64e-102 - SP P61585 "RecName: Full=Transforming protein RhoA; AltName: Full=Gb; AltName: Full=p21; Flags: Precursor" 100.00 193 100.00 100.00 6.13e-103 - SP P61586 "RecName: Full=Transforming protein RhoA; AltName: Full=H12; Flags: Precursor" 100.00 193 100.00 100.00 6.13e-103 - SP P61589 "RecName: Full=Transforming protein RhoA; Flags: Precursor" 100.00 193 100.00 100.00 6.67e-103 - SP Q5REY6 "RecName: Full=Transforming protein RhoA; Flags: Precursor" 100.00 193 100.00 100.00 6.13e-103 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $GTPase_RhoA Human 9606 Eukaryota Metazoa Homo sapiens - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $GTPase_RhoA 'purified from the natural source' . Escherichia coli . pET28A - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $GTPase_RhoA 0.3 mM '[U-100% 13C; U-100% 15N]' - D2O 10 % 'natural abundance' - H2O 90 % 'natural abundance' - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_NMRView - _Saveframe_category software - - _Name NMRView - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Johnson, One Moon Scientific' . . - - stop_ - - loop_ - _Task - - 'chemical shift assignment' - - stop_ - - _Details . - -save_ - - -save_NMRPipe - _Saveframe_category software - - _Name NMRPipe - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . - - stop_ - - loop_ - _Task - - 'data analysis' - - stop_ - - _Details . - -save_ - - -save_NMRDraw - _Saveframe_category software - - _Name NMRDraw - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . - - stop_ - - loop_ - _Task - - 'data analysis' - - stop_ - - _Details . - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model INOVA - _Field_strength 600 - _Details . - -save_ - - -save_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 800 - _Details . - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_2D_1H-15N_HSQC_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $sample_1 - -save_ - - -save_3D_CBCA(CO)NH_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D CBCA(CO)NH' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCACB_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCACB' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCO_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCO' - _Sample_label $sample_1 - -save_ - - -save_3D_HN(CA)CO_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HN(CA)CO' - _Sample_label $sample_1 - -save_ - - -save_3D_HNHA_6 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNHA' - _Sample_label $sample_1 - -save_ - - -save_3D_1H-15N_NOESY_7 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 1H-15N NOESY' - _Sample_label $sample_1 - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 293 . K - pH 7.0 . pH - pressure 1 . atm - 'ionic strength' 100 . mM - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 - DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 - DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# The values other than 1 are used for those atoms with different # -# chemical shifts that cannot be assigned to stereospecific atoms # -# or to specific residues or chains. # -# # -# Index Value Definition # -# # -# 1 Unique (including isolated methyl protons, # -# geminal atoms, and geminal methyl # -# groups with identical chemical shifts) # -# (e.g. ILE HD11, HD12, HD13 protons) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups (e.g. ASP HB2 and HB3 # -# protons, LEU CD1 and CD2 carbons, or # -# LEU HD11, HD12, HD13 and HD21, HD22, # -# HD23 methyl protons) # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. TYR HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. LYS HG and # -# HD protons or TRP HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # -# 6 Intermolecular ambiguities (e.g. ASP 31 CA # -# in monomer 1 and ASP 31 CA in monomer 2 # -# of an asymmetrical homodimer, duplex # -# DNA assignments, or other assignments # -# that may apply to atoms in one or more # -# molecule in the molecular assembly) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Software_label - - $NMRView - $NMRPipe - $NMRDraw - - stop_ - - loop_ - _Experiment_label - - '2D 1H-15N HSQC' - '3D CBCA(CO)NH' - '3D HNCACB' - '3D HNCO' - '3D HN(CA)CO' - '3D HNHA' - '3D 1H-15N NOESY' - - stop_ - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name protein - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 MET H H 8.34 . 1 - 2 1 MET HA H 4.41 . 1 - 3 1 MET C C 175.50 . 1 - 4 1 MET CA C 55.60 . 1 - 5 1 MET CB C 33.07 . 1 - 6 1 MET N N 122.24 . 1 - 7 2 ALA H H 8.36 . 1 - 8 2 ALA C C 177.18 . 1 - 9 2 ALA CA C 52.03 . 1 - 10 2 ALA CB C 19.20 . 1 - 11 2 ALA N N 125.33 . 1 - 12 3 ALA H H 8.24 . 1 - 13 3 ALA HA H 4.33 . 1 - 14 3 ALA C C 177.59 . 1 - 15 3 ALA CA C 51.96 . 1 - 16 3 ALA CB C 19.60 . 1 - 17 3 ALA N N 123.51 . 1 - 18 4 ILE H H 8.23 . 1 - 19 4 ILE HA H 4.08 . 1 - 20 4 ILE C C 174.41 . 1 - 21 4 ILE CA C 60.75 . 1 - 22 4 ILE CB C 39.74 . 1 - 23 4 ILE N N 122.24 . 1 - 24 5 ARG H H 8.57 . 1 - 25 5 ARG HA H 5.41 . 1 - 26 5 ARG C C 176.34 . 1 - 27 5 ARG CA C 54.84 . 1 - 28 5 ARG CB C 31.34 . 1 - 29 5 ARG N N 128.25 . 1 - 30 6 LYS H H 8.80 . 1 - 31 6 LYS HA H 5.05 . 1 - 32 6 LYS C C 173.89 . 1 - 33 6 LYS CA C 52.05 . 1 - 34 6 LYS CB C 36.59 . 1 - 35 6 LYS N N 123.70 . 1 - 36 7 LYS H H 10.58 . 1 - 37 7 LYS HA H 4.99 . 1 - 38 7 LYS C C 173.94 . 1 - 39 7 LYS CA C 55.76 . 1 - 40 7 LYS CB C 34.31 . 1 - 41 7 LYS N N 125.12 . 1 - 42 8 LEU H H 9.45 . 1 - 43 8 LEU HA H 5.45 . 1 - 44 8 LEU C C 174.38 . 1 - 45 8 LEU CA C 53.63 . 1 - 46 8 LEU CB C 45.86 . 1 - 47 8 LEU N N 133.77 . 1 - 48 9 VAL H H 8.01 . 1 - 49 9 VAL HA H 5.20 . 1 - 50 9 VAL C C 173.74 . 1 - 51 9 VAL CA C 60.40 . 1 - 52 9 VAL CB C 35.21 . 1 - 53 9 VAL N N 125.88 . 1 - 54 10 ILE H H 8.15 . 1 - 55 10 ILE HA H 5.43 . 1 - 56 10 ILE C C 172.76 . 1 - 57 10 ILE CA C 57.25 . 1 - 58 10 ILE CB C 42.45 . 1 - 59 10 ILE N N 126.96 . 1 - 60 11 VAL H H 8.64 . 1 - 61 11 VAL C C 173.64 . 1 - 62 11 VAL CA C 58.12 . 1 - 63 11 VAL N N 116.92 . 1 - 64 12 GLY H H 6.38 . 1 - 65 12 GLY C C 173.15 . 1 - 66 12 GLY CA C 43.00 . 1 - 67 12 GLY N N 106.48 . 1 - 68 13 ASP H H 8.77 . 1 - 69 13 ASP C C 177.83 . 1 - 70 13 ASP CA C 56.31 . 1 - 71 13 ASP N N 121.50 . 1 - 72 14 GLY H H 8.86 . 1 - 73 14 GLY HA2 H 4.37 . 2 - 74 14 GLY HA3 H 4.37 . 2 - 75 14 GLY C C 174.12 . 1 - 76 14 GLY CA C 47.10 . 1 - 77 14 GLY N N 107.40 . 1 - 78 15 ALA H H 10.34 . 1 - 79 15 ALA C C 176.18 . 1 - 80 15 ALA N N 124.35 . 1 - 81 16 CYS H H 7.90 . 1 - 82 16 CYS HA H 4.83 . 1 - 83 16 CYS C C 175.29 . 1 - 84 16 CYS CA C 53.72 . 1 - 85 16 CYS CB C 28.23 . 1 - 86 16 CYS N N 115.59 . 1 - 87 17 GLY H H 8.31 . 1 - 88 17 GLY C C 177.00 . 1 - 89 17 GLY CA C 44.95 . 1 - 90 17 GLY N N 110.17 . 1 - 91 19 THR C C 177.69 . 1 - 92 20 CYS H H 8.74 . 1 - 93 20 CYS C C 179.40 . 1 - 94 20 CYS CA C 67.30 . 1 - 95 20 CYS CB C 31.06 . 1 - 96 20 CYS N N 121.16 . 1 - 97 21 LEU H H 8.09 . 1 - 98 21 LEU C C 176.39 . 1 - 99 21 LEU CA C 60.13 . 1 - 100 21 LEU CB C 39.70 . 1 - 101 21 LEU N N 120.54 . 1 - 102 22 LEU H H 7.78 . 1 - 103 22 LEU C C 174.52 . 1 - 104 22 LEU CA C 61.59 . 1 - 105 22 LEU CB C 38.69 . 1 - 106 22 LEU N N 112.44 . 1 - 107 24 VAL CA C 63.08 . 1 - 108 24 VAL CB C 32.53 . 1 - 109 25 PHE H H 8.31 . 1 - 110 25 PHE HA H 4.77 . 1 - 111 25 PHE CA C 54.95 . 1 - 112 25 PHE CB C 43.04 . 1 - 113 25 PHE N N 119.96 . 1 - 114 26 SER C C 175.60 . 1 - 115 26 SER CA C 62.04 . 1 - 116 26 SER CB C 63.54 . 1 - 117 27 LYS H H 8.75 . 1 - 118 27 LYS HA H 4.39 . 1 - 119 27 LYS C C 176.86 . 1 - 120 27 LYS CA C 55.17 . 1 - 121 27 LYS CB C 32.80 . 1 - 122 27 LYS N N 116.97 . 1 - 123 28 ASP H H 7.96 . 1 - 124 28 ASP HA H 4.62 . 1 - 125 28 ASP C C 174.77 . 1 - 126 28 ASP CA C 55.51 . 1 - 127 28 ASP CB C 40.57 . 1 - 128 28 ASP N N 118.11 . 1 - 129 29 GLN H H 6.54 . 1 - 130 29 GLN HA H 4.46 . 1 - 131 29 GLN C C 173.79 . 1 - 132 29 GLN CA C 54.52 . 1 - 133 29 GLN CB C 31.91 . 1 - 134 29 GLN N N 113.40 . 1 - 135 30 PHE H H 9.11 . 1 - 136 30 PHE HA H 4.37 . 1 - 137 30 PHE CA C 54.78 . 1 - 138 30 PHE CB C 39.23 . 1 - 139 30 PHE N N 129.03 . 1 - 140 32 GLU C C 177.12 . 1 - 141 32 GLU CA C 57.17 . 1 - 142 32 GLU CB C 31.55 . 1 - 143 33 VAL H H 7.97 . 1 - 144 33 VAL HA H 3.95 . 1 - 145 33 VAL C C 175.38 . 1 - 146 33 VAL CA C 63.62 . 1 - 147 33 VAL CB C 33.00 . 1 - 148 33 VAL N N 116.81 . 1 - 149 34 TYR H H 7.91 . 1 - 150 34 TYR HA H 4.47 . 1 - 151 34 TYR C C 173.48 . 1 - 152 34 TYR CA C 57.59 . 1 - 153 34 TYR CB C 39.37 . 1 - 154 34 TYR N N 120.40 . 1 - 155 35 VAL H H 7.88 . 1 - 156 35 VAL HA H 4.05 . 1 - 157 35 VAL C C 173.59 . 1 - 158 35 VAL CA C 58.12 . 1 - 159 35 VAL CB C 33.80 . 1 - 160 35 VAL N N 127.32 . 1 - 161 36 PRO C C 176.49 . 1 - 162 36 PRO CA C 61.79 . 1 - 163 36 PRO CB C 31.88 . 1 - 164 37 THR H H 8.52 . 1 - 165 37 THR C C 177.09 . 1 - 166 37 THR CA C 60.68 . 1 - 167 37 THR CB C 69.13 . 1 - 168 37 THR N N 118.51 . 1 - 169 38 VAL H H 9.12 . 1 - 170 38 VAL HA H 4.02 . 1 - 171 38 VAL N N 119.29 . 1 - 172 39 PHE C C 175.08 . 1 - 173 39 PHE CA C 55.29 . 1 - 174 39 PHE CB C 40.20 . 1 - 175 40 GLU H H 7.70 . 1 - 176 40 GLU C C 174.55 . 1 - 177 40 GLU CA C 55.71 . 1 - 178 40 GLU CB C 30.46 . 1 - 179 40 GLU N N 125.91 . 1 - 180 41 ASN C C 174.36 . 1 - 181 41 ASN CA C 54.70 . 1 - 182 41 ASN CB C 37.45 . 1 - 183 42 TYR H H 7.77 . 1 - 184 42 TYR HA H 4.39 . 1 - 185 42 TYR C C 173.64 . 1 - 186 42 TYR CA C 57.79 . 1 - 187 42 TYR CB C 43.12 . 1 - 188 42 TYR N N 125.29 . 1 - 189 43 VAL H H 7.52 . 1 - 190 43 VAL HA H 4.63 . 1 - 191 43 VAL C C 173.94 . 1 - 192 43 VAL CA C 61.07 . 1 - 193 43 VAL CB C 32.60 . 1 - 194 43 VAL N N 126.68 . 1 - 195 44 ALA H H 8.99 . 1 - 196 44 ALA HA H 4.68 . 1 - 197 44 ALA C C 175.51 . 1 - 198 44 ALA CA C 50.08 . 1 - 199 44 ALA CB C 22.42 . 1 - 200 44 ALA N N 130.91 . 1 - 201 45 ASP H H 8.31 . 1 - 202 45 ASP HA H 5.32 . 1 - 203 45 ASP C C 175.43 . 1 - 204 45 ASP CA C 53.70 . 1 - 205 45 ASP CB C 42.11 . 1 - 206 45 ASP N N 121.21 . 1 - 207 46 ILE H H 9.08 . 1 - 208 46 ILE HA H 4.53 . 1 - 209 46 ILE C C 171.34 . 1 - 210 46 ILE CA C 60.55 . 1 - 211 46 ILE CB C 42.25 . 1 - 212 46 ILE N N 122.77 . 1 - 213 47 GLU H H 8.17 . 1 - 214 47 GLU HA H 5.64 . 1 - 215 47 GLU C C 176.15 . 1 - 216 47 GLU CA C 54.37 . 1 - 217 47 GLU CB C 31.73 . 1 - 218 47 GLU N N 127.11 . 1 - 219 48 VAL H H 8.52 . 1 - 220 48 VAL HA H 4.37 . 1 - 221 48 VAL C C 174.60 . 1 - 222 48 VAL CA C 60.40 . 1 - 223 48 VAL CB C 35.48 . 1 - 224 48 VAL N N 123.59 . 1 - 225 49 ASP H H 9.28 . 1 - 226 49 ASP HA H 4.29 . 1 - 227 49 ASP C C 176.07 . 1 - 228 49 ASP CA C 55.38 . 1 - 229 49 ASP CB C 39.07 . 1 - 230 49 ASP N N 125.30 . 1 - 231 50 GLY H H 8.80 . 1 - 232 50 GLY HA2 H 4.11 . 2 - 233 50 GLY HA3 H 3.59 . 2 - 234 50 GLY C C 174.20 . 1 - 235 50 GLY CA C 45.35 . 1 - 236 50 GLY N N 103.76 . 1 - 237 51 LYS H H 8.17 . 1 - 238 51 LYS C C 174.64 . 1 - 239 51 LYS CA C 54.68 . 1 - 240 51 LYS CB C 33.58 . 1 - 241 51 LYS N N 121.77 . 1 - 242 52 GLN H H 8.28 . 1 - 243 52 GLN HA H 4.56 . 1 - 244 52 GLN C C 175.13 . 1 - 245 52 GLN CA C 55.53 . 1 - 246 52 GLN CB C 28.63 . 1 - 247 52 GLN N N 122.27 . 1 - 248 53 VAL H H 9.14 . 1 - 249 53 VAL HA H 4.83 . 1 - 250 53 VAL C C 175.21 . 1 - 251 53 VAL CA C 60.52 . 1 - 252 53 VAL CB C 35.22 . 1 - 253 53 VAL N N 126.78 . 1 - 254 54 GLU H H 8.93 . 1 - 255 54 GLU HA H 4.81 . 1 - 256 54 GLU C C 174.48 . 1 - 257 54 GLU CA C 54.37 . 1 - 258 54 GLU CB C 31.06 . 1 - 259 54 GLU N N 127.36 . 1 - 260 55 LEU H H 9.35 . 1 - 261 55 LEU HA H 5.04 . 1 - 262 55 LEU C C 174.59 . 1 - 263 55 LEU CA C 52.54 . 1 - 264 55 LEU CB C 44.81 . 1 - 265 55 LEU N N 128.24 . 1 - 266 56 ALA H H 9.40 . 1 - 267 56 ALA HA H 4.84 . 1 - 268 56 ALA C C 176.29 . 1 - 269 56 ALA CA C 51.63 . 1 - 270 56 ALA CB C 20.22 . 1 - 271 56 ALA N N 130.04 . 1 - 272 57 LEU H H 8.96 . 1 - 273 57 LEU C C 176.67 . 1 - 274 57 LEU CA C 54.84 . 1 - 275 57 LEU CB C 42.58 . 1 - 276 57 LEU N N 123.63 . 1 - 277 58 TRP H H 9.18 . 1 - 278 58 TRP C C 173.62 . 1 - 279 58 TRP CA C 56.84 . 1 - 280 58 TRP CB C 28.63 . 1 - 281 58 TRP N N 127.25 . 1 - 282 59 ASP H H 8.83 . 1 - 283 59 ASP C C 177.15 . 1 - 284 59 ASP CA C 52.05 . 1 - 285 59 ASP CB C 42.55 . 1 - 286 59 ASP N N 124.11 . 1 - 287 60 THR H H 8.55 . 1 - 288 60 THR HA H 4.60 . 1 - 289 60 THR C C 171.64 . 1 - 290 60 THR CA C 60.29 . 1 - 291 60 THR CB C 73.70 . 1 - 292 60 THR N N 112.34 . 1 - 293 61 ALA H H 8.95 . 1 - 294 61 ALA C C 176.65 . 1 - 295 61 ALA CA C 50.89 . 1 - 296 61 ALA N N 120.36 . 1 - 297 63 GLN CA C 56.03 . 1 - 298 63 GLN CB C 30.41 . 1 - 299 64 GLU H H 9.10 . 1 - 300 64 GLU C C 177.64 . 1 - 301 64 GLU CA C 58.26 . 1 - 302 64 GLU CB C 28.58 . 1 - 303 64 GLU N N 119.38 . 1 - 304 65 ASP H H 8.57 . 1 - 305 65 ASP HA H 4.62 . 1 - 306 65 ASP C C 177.22 . 1 - 307 65 ASP CA C 55.91 . 1 - 308 65 ASP CB C 40.44 . 1 - 309 65 ASP N N 120.41 . 1 - 310 66 TYR H H 8.07 . 1 - 311 66 TYR HA H 4.21 . 1 - 312 66 TYR C C 178.22 . 1 - 313 66 TYR CA C 61.00 . 1 - 314 66 TYR CB C 32.67 . 1 - 315 66 TYR N N 116.59 . 1 - 316 67 ASP H H 7.67 . 1 - 317 67 ASP HA H 4.07 . 1 - 318 67 ASP N N 119.81 . 1 - 319 71 PRO C C 178.55 . 1 - 320 71 PRO CA C 64.69 . 1 - 321 71 PRO CB C 30.88 . 1 - 322 72 LEU H H 7.28 . 1 - 323 72 LEU C C 178.81 . 1 - 324 72 LEU CA C 56.09 . 1 - 325 72 LEU CB C 40.58 . 1 - 326 72 LEU N N 115.39 . 1 - 327 73 SER H H 8.14 . 1 - 328 73 SER HA H 4.20 . 1 - 329 73 SER C C 174.33 . 1 - 330 73 SER CA C 60.44 . 1 - 331 73 SER CB C 63.02 . 1 - 332 73 SER N N 113.87 . 1 - 333 74 TYR H H 6.65 . 1 - 334 74 TYR C C 174.85 . 1 - 335 74 TYR CA C 59.68 . 1 - 336 74 TYR CB C 37.82 . 1 - 337 74 TYR N N 118.65 . 1 - 338 75 PRO C C 175.64 . 1 - 339 75 PRO CA C 65.89 . 1 - 340 75 PRO CB C 30.88 . 1 - 341 76 ASP H H 8.88 . 1 - 342 76 ASP HA H 4.16 . 1 - 343 76 ASP C C 174.75 . 1 - 344 76 ASP CA C 55.64 . 1 - 345 76 ASP CB C 39.43 . 1 - 346 76 ASP N N 117.06 . 1 - 347 77 THR H H 7.40 . 1 - 348 77 THR CA C 66.44 . 1 - 349 77 THR CB C 68.29 . 1 - 350 77 THR N N 116.63 . 1 - 351 78 ASP H H 8.99 . 1 - 352 78 ASP HA H 5.05 . 1 - 353 78 ASP C C 175.20 . 1 - 354 78 ASP CA C 55.78 . 1 - 355 78 ASP CB C 44.99 . 1 - 356 78 ASP N N 122.60 . 1 - 357 79 VAL H H 7.86 . 1 - 358 79 VAL C C 170.44 . 1 - 359 79 VAL CA C 61.09 . 1 - 360 79 VAL CB C 32.58 . 1 - 361 79 VAL N N 116.69 . 1 - 362 80 ILE H H 8.15 . 1 - 363 80 ILE HA H 5.43 . 1 - 364 80 ILE C C 175.80 . 1 - 365 80 ILE CA C 57.44 . 1 - 366 80 ILE CB C 40.87 . 1 - 367 80 ILE N N 126.96 . 1 - 368 81 LEU H H 8.86 . 1 - 369 81 LEU HA H 4.85 . 1 - 370 81 LEU C C 173.38 . 1 - 371 81 LEU CA C 53.09 . 1 - 372 81 LEU CB C 42.14 . 1 - 373 81 LEU N N 126.01 . 1 - 374 82 MET H H 9.13 . 1 - 375 82 MET HA H 4.71 . 1 - 376 82 MET C C 174.21 . 1 - 377 82 MET CA C 56.62 . 1 - 378 82 MET CB C 28.64 . 1 - 379 82 MET N N 127.36 . 1 - 380 84 PHE C C 172.31 . 1 - 381 84 PHE CA C 55.97 . 1 - 382 84 PHE CB C 39.68 . 1 - 383 85 SER H H 9.31 . 1 - 384 85 SER C C 176.45 . 1 - 385 85 SER N N 113.73 . 1 - 386 86 ILE C C 175.11 . 1 - 387 86 ILE CA C 64.21 . 1 - 388 87 ASP H H 8.30 . 1 - 389 87 ASP HA H 4.31 . 1 - 390 87 ASP C C 174.14 . 1 - 391 87 ASP CA C 53.02 . 1 - 392 87 ASP CB C 41.60 . 1 - 393 87 ASP N N 115.09 . 1 - 394 88 SER H H 7.91 . 1 - 395 88 SER HA H 5.18 . 1 - 396 88 SER C C 172.93 . 1 - 397 88 SER CB C 62.77 . 1 - 398 88 SER N N 110.19 . 1 - 399 89 PRO C C 178.96 . 1 - 400 89 PRO CA C 65.65 . 1 - 401 89 PRO CB C 31.73 . 1 - 402 90 ASP H H 9.06 . 1 - 403 90 ASP HA H 4.34 . 1 - 404 90 ASP C C 178.18 . 1 - 405 90 ASP CA C 57.56 . 1 - 406 90 ASP CB C 39.99 . 1 - 407 90 ASP N N 118.70 . 1 - 408 91 SER H H 8.36 . 1 - 409 91 SER HA H 4.97 . 1 - 410 91 SER C C 177.30 . 1 - 411 91 SER CA C 61.03 . 1 - 412 91 SER CB C 63.27 . 1 - 413 91 SER N N 117.73 . 1 - 414 92 LEU H H 7.14 . 1 - 415 92 LEU HA H 4.08 . 1 - 416 92 LEU C C 179.17 . 1 - 417 92 LEU CA C 56.85 . 1 - 418 92 LEU CB C 40.77 . 1 - 419 92 LEU N N 124.51 . 1 - 420 93 GLU H H 7.86 . 1 - 421 93 GLU HA H 3.94 . 1 - 422 93 GLU C C 178.54 . 1 - 423 93 GLU CA C 58.96 . 1 - 424 93 GLU CB C 28.70 . 1 - 425 93 GLU N N 119.92 . 1 - 426 94 ASN H H 7.52 . 1 - 427 94 ASN HA H 5.00 . 1 - 428 94 ASN C C 178.29 . 1 - 429 94 ASN CA C 53.82 . 1 - 430 94 ASN CB C 38.75 . 1 - 431 94 ASN N N 112.98 . 1 - 432 95 ILE H H 8.42 . 1 - 433 95 ILE C C 176.56 . 1 - 434 95 ILE CA C 64.07 . 1 - 435 95 ILE CB C 39.10 . 1 - 436 95 ILE N N 123.70 . 1 - 437 96 PRO C C 177.05 . 1 - 438 96 PRO CA C 64.97 . 1 - 439 96 PRO CB C 30.81 . 1 - 440 97 GLU H H 6.54 . 1 - 441 97 GLU HA H 4.26 . 1 - 442 97 GLU C C 175.81 . 1 - 443 97 GLU CA C 57.61 . 1 - 444 97 GLU CB C 31.15 . 1 - 445 97 GLU N N 115.54 . 1 - 446 98 LYS H H 7.82 . 1 - 447 98 LYS C C 177.87 . 1 - 448 98 LYS CA C 57.34 . 1 - 449 98 LYS CB C 35.05 . 1 - 450 98 LYS N N 116.09 . 1 - 451 99 TRP H H 7.60 . 1 - 452 99 TRP HA H 4.54 . 1 - 453 99 TRP C C 177.89 . 1 - 454 99 TRP CA C 60.13 . 1 - 455 99 TRP CB C 29.54 . 1 - 456 99 TRP N N 120.45 . 1 - 457 100 THR H H 8.96 . 1 - 458 100 THR HA H 4.10 . 1 - 459 100 THR C C 177.60 . 1 - 460 100 THR CA C 66.00 . 1 - 461 100 THR CB C 69.78 . 1 - 462 100 THR N N 115.17 . 1 - 463 101 PRO C C 179.41 . 1 - 464 101 PRO CA C 65.79 . 1 - 465 101 PRO CB C 30.56 . 1 - 466 102 GLU H H 6.93 . 1 - 467 102 GLU HA H 4.30 . 1 - 468 102 GLU C C 178.18 . 1 - 469 102 GLU CA C 60.35 . 1 - 470 102 GLU CB C 30.33 . 1 - 471 102 GLU N N 116.56 . 1 - 472 103 VAL H H 8.59 . 1 - 473 103 VAL HA H 3.46 . 1 - 474 103 VAL C C 178.11 . 1 - 475 103 VAL CA C 66.63 . 1 - 476 103 VAL CB C 31.46 . 1 - 477 103 VAL N N 117.13 . 1 - 478 104 LYS H H 8.69 . 1 - 479 104 LYS HA H 3.78 . 1 - 480 104 LYS C C 177.96 . 1 - 481 104 LYS CA C 58.06 . 1 - 482 104 LYS CB C 31.32 . 1 - 483 104 LYS N N 116.94 . 1 - 484 105 HIS H H 7.40 . 1 - 485 105 HIS HA H 4.20 . 1 - 486 105 HIS C C 176.58 . 1 - 487 105 HIS CA C 58.56 . 1 - 488 105 HIS CB C 29.18 . 1 - 489 105 HIS N N 116.08 . 1 - 490 106 PHE H H 7.47 . 1 - 491 106 PHE HA H 4.19 . 1 - 492 106 PHE C C 176.83 . 1 - 493 106 PHE CA C 61.07 . 1 - 494 106 PHE CB C 42.09 . 1 - 495 106 PHE N N 113.45 . 1 - 496 107 CYS H H 8.75 . 1 - 497 107 CYS C C 171.99 . 1 - 498 107 CYS CA C 55.31 . 1 - 499 107 CYS CB C 28.24 . 1 - 500 107 CYS N N 117.53 . 1 - 501 108 PRO C C 177.60 . 1 - 502 108 PRO CA C 64.85 . 1 - 503 108 PRO CB C 31.56 . 1 - 504 109 ASN H H 8.79 . 1 - 505 109 ASN HA H 4.71 . 1 - 506 109 ASN C C 174.61 . 1 - 507 109 ASN CA C 53.57 . 1 - 508 109 ASN CB C 38.55 . 1 - 509 109 ASN N N 113.74 . 1 - 510 110 VAL H H 7.07 . 1 - 511 110 VAL HA H 4.33 . 1 - 512 110 VAL C C 174.19 . 1 - 513 110 VAL CA C 60.06 . 1 - 514 110 VAL CB C 33.40 . 1 - 515 110 VAL N N 122.18 . 1 - 516 111 PRO CA C 63.09 . 1 - 517 111 PRO CB C 32.64 . 1 - 518 112 ILE H H 8.27 . 1 - 519 112 ILE HA H 4.80 . 1 - 520 112 ILE C C 175.98 . 1 - 521 112 ILE CA C 55.48 . 1 - 522 112 ILE CB C 43.04 . 1 - 523 112 ILE N N 120.01 . 1 - 524 113 ILE H H 9.20 . 1 - 525 113 ILE HA H 4.56 . 1 - 526 113 ILE C C 174.70 . 1 - 527 113 ILE CA C 58.70 . 1 - 528 113 ILE CB C 37.23 . 1 - 529 113 ILE N N 127.41 . 1 - 530 114 LEU H H 8.43 . 1 - 531 114 LEU HA H 5.32 . 1 - 532 114 LEU C C 173.59 . 1 - 533 114 LEU CA C 54.04 . 1 - 534 114 LEU CB C 43.25 . 1 - 535 114 LEU N N 130.42 . 1 - 536 115 VAL H H 9.08 . 1 - 537 115 VAL HA H 4.75 . 1 - 538 115 VAL C C 174.21 . 1 - 539 115 VAL CA C 60.14 . 1 - 540 115 VAL CB C 34.84 . 1 - 541 115 VAL N N 128.40 . 1 - 542 116 GLY H H 8.45 . 1 - 543 116 GLY HA2 H 3.32 . 2 - 544 116 GLY HA3 H 3.32 . 2 - 545 116 GLY C C 171.57 . 1 - 546 116 GLY CA C 44.55 . 1 - 547 116 GLY N N 112.16 . 1 - 548 118 LYS C C 178.74 . 1 - 549 119 LYS H H 8.74 . 1 - 550 119 LYS C C 177.45 . 1 - 551 119 LYS N N 116.32 . 1 - 552 120 ASP H H 8.80 . 1 - 553 120 ASP HA H 3.78 . 1 - 554 120 ASP C C 176.48 . 1 - 555 120 ASP CA C 55.27 . 1 - 556 120 ASP CB C 40.09 . 1 - 557 120 ASP N N 115.53 . 1 - 558 121 LEU H H 8.12 . 1 - 559 121 LEU C C 177.93 . 1 - 560 121 LEU CA C 54.90 . 1 - 561 121 LEU CB C 40.57 . 1 - 562 121 LEU N N 118.30 . 1 - 563 122 ARG H H 7.36 . 1 - 564 122 ARG HA H 3.58 . 1 - 565 122 ARG C C 175.76 . 1 - 566 122 ARG CA C 60.37 . 1 - 567 122 ARG CB C 29.58 . 1 - 568 122 ARG N N 118.02 . 1 - 569 123 ASN H H 7.80 . 1 - 570 123 ASN HA H 4.97 . 1 - 571 123 ASN C C 174.57 . 1 - 572 123 ASN CA C 51.57 . 1 - 573 123 ASN CB C 38.62 . 1 - 574 123 ASN N N 111.73 . 1 - 575 124 ASP H H 7.11 . 1 - 576 124 ASP HA H 4.71 . 1 - 577 124 ASP C C 175.80 . 1 - 578 124 ASP CA C 53.90 . 1 - 579 124 ASP CB C 44.06 . 1 - 580 124 ASP N N 121.27 . 1 - 581 125 GLU H H 9.22 . 1 - 582 125 GLU C C 178.30 . 1 - 583 125 GLU CA C 60.09 . 1 - 584 125 GLU CB C 29.61 . 1 - 585 125 GLU N N 130.09 . 1 - 586 126 HIS H H 8.54 . 1 - 587 126 HIS HA H 4.31 . 1 - 588 126 HIS C C 177.15 . 1 - 589 126 HIS CA C 60.09 . 1 - 590 126 HIS CB C 29.51 . 1 - 591 126 HIS N N 119.64 . 1 - 592 127 THR H H 8.35 . 1 - 593 127 THR C C 176.44 . 1 - 594 127 THR CA C 67.16 . 1 - 595 127 THR CB C 68.81 . 1 - 596 127 THR N N 117.78 . 1 - 597 128 ARG H H 8.28 . 1 - 598 128 ARG HA H 3.83 . 1 - 599 128 ARG C C 179.70 . 1 - 600 128 ARG CA C 60.62 . 1 - 601 128 ARG CB C 30.10 . 1 - 602 128 ARG N N 118.88 . 1 - 603 129 ARG H H 8.39 . 1 - 604 129 ARG HA H 4.07 . 1 - 605 129 ARG C C 179.51 . 1 - 606 129 ARG CA C 59.54 . 1 - 607 129 ARG CB C 30.19 . 1 - 608 129 ARG N N 120.89 . 1 - 609 130 GLU H H 8.39 . 1 - 610 130 GLU HA H 3.97 . 1 - 611 130 GLU C C 180.73 . 1 - 612 130 GLU CA C 59.13 . 1 - 613 130 GLU CB C 29.24 . 1 - 614 130 GLU N N 120.05 . 1 - 615 131 LEU H H 8.46 . 1 - 616 131 LEU HA H 4.10 . 1 - 617 131 LEU C C 180.47 . 1 - 618 131 LEU CA C 57.54 . 1 - 619 131 LEU CB C 41.58 . 1 - 620 131 LEU N N 119.60 . 1 - 621 132 ALA H H 8.12 . 1 - 622 132 ALA HA H 4.37 . 1 - 623 132 ALA C C 181.89 . 1 - 624 132 ALA CA C 55.11 . 1 - 625 132 ALA CB C 17.66 . 1 - 626 132 ALA N N 122.31 . 1 - 627 133 LYS H H 7.48 . 1 - 628 133 LYS HA H 4.17 . 1 - 629 133 LYS C C 177.91 . 1 - 630 133 LYS CA C 59.46 . 1 - 631 133 LYS CB C 32.60 . 1 - 632 133 LYS N N 119.59 . 1 - 633 134 MET H H 7.40 . 1 - 634 134 MET HA H 4.20 . 1 - 635 134 MET C C 175.01 . 1 - 636 134 MET CA C 53.57 . 1 - 637 134 MET CB C 31.93 . 1 - 638 134 MET N N 116.08 . 1 - 639 135 LYS H H 8.01 . 1 - 640 135 LYS HA H 3.95 . 1 - 641 135 LYS C C 175.47 . 1 - 642 135 LYS CA C 57.25 . 1 - 643 135 LYS CB C 28.71 . 1 - 644 135 LYS N N 114.72 . 1 - 645 136 GLN H H 7.88 . 1 - 646 136 GLN C C 173.36 . 1 - 647 136 GLN CA C 53.86 . 1 - 648 136 GLN CB C 33.65 . 1 - 649 136 GLN N N 116.13 . 1 - 650 137 GLU H H 8.25 . 1 - 651 137 GLU HA H 4.83 . 1 - 652 137 GLU C C 171.90 . 1 - 653 137 GLU CA C 54.12 . 1 - 654 137 GLU CB C 31.57 . 1 - 655 137 GLU N N 119.20 . 1 - 656 138 PRO C C 176.12 . 1 - 657 138 PRO CA C 63.07 . 1 - 658 138 PRO CB C 31.95 . 1 - 659 139 VAL H H 8.86 . 1 - 660 139 VAL C C 176.91 . 1 - 661 139 VAL CA C 64.10 . 1 - 662 139 VAL CB C 33.65 . 1 - 663 139 VAL N N 123.59 . 1 - 664 140 LYS H H 9.18 . 1 - 665 140 LYS C C 175.85 . 1 - 666 140 LYS CA C 55.01 . 1 - 667 140 LYS CB C 31.79 . 1 - 668 140 LYS N N 130.53 . 1 - 669 141 PRO C C 179.41 . 1 - 670 141 PRO CA C 65.93 . 1 - 671 141 PRO CB C 31.50 . 1 - 672 142 GLU H H 9.57 . 1 - 673 142 GLU HA H 3.87 . 1 - 674 142 GLU C C 178.86 . 1 - 675 142 GLU CA C 59.68 . 1 - 676 142 GLU CB C 28.33 . 1 - 677 142 GLU N N 115.17 . 1 - 678 143 GLU H H 7.26 . 1 - 679 143 GLU HA H 4.09 . 1 - 680 143 GLU C C 180.71 . 1 - 681 143 GLU CA C 58.19 . 1 - 682 143 GLU CB C 29.58 . 1 - 683 143 GLU N N 118.93 . 1 - 684 144 GLY H H 7.43 . 1 - 685 144 GLY C C 174.45 . 1 - 686 144 GLY CA C 46.57 . 1 - 687 144 GLY N N 108.43 . 1 - 688 145 ARG H H 7.66 . 1 - 689 145 ARG C C 178.97 . 1 - 690 145 ARG CA C 59.13 . 1 - 691 145 ARG CB C 30.05 . 1 - 692 145 ARG N N 121.20 . 1 - 693 146 ASP H H 7.96 . 1 - 694 146 ASP HA H 4.45 . 1 - 695 146 ASP C C 179.07 . 1 - 696 146 ASP CA C 57.05 . 1 - 697 146 ASP CB C 40.50 . 1 - 698 146 ASP N N 118.86 . 1 - 699 147 MET H H 7.61 . 1 - 700 147 MET HA H 4.54 . 1 - 701 147 MET C C 177.60 . 1 - 702 147 MET CA C 56.57 . 1 - 703 147 MET CB C 29.54 . 1 - 704 147 MET N N 120.52 . 1 - 705 148 ALA H H 8.20 . 1 - 706 148 ALA HA H 4.07 . 1 - 707 148 ALA C C 179.24 . 1 - 708 148 ALA CA C 55.40 . 1 - 709 148 ALA CB C 18.46 . 1 - 710 148 ALA N N 121.65 . 1 - 711 149 ASN H H 7.81 . 1 - 712 149 ASN HA H 4.57 . 1 - 713 149 ASN C C 178.31 . 1 - 714 149 ASN CA C 55.47 . 1 - 715 149 ASN CB C 38.00 . 1 - 716 149 ASN N N 116.11 . 1 - 717 150 ARG H H 8.21 . 1 - 718 150 ARG HA H 4.01 . 1 - 719 150 ARG C C 179.07 . 1 - 720 150 ARG CA C 59.61 . 1 - 721 150 ARG CB C 30.37 . 1 - 722 150 ARG N N 122.52 . 1 - 723 151 ILE H H 7.90 . 1 - 724 151 ILE HA H 4.44 . 1 - 725 151 ILE C C 176.32 . 1 - 726 151 ILE CA C 61.53 . 1 - 727 151 ILE CB C 38.58 . 1 - 728 151 ILE N N 109.03 . 1 - 729 152 GLY H H 7.64 . 1 - 730 152 GLY C C 176.12 . 1 - 731 152 GLY CA C 46.10 . 1 - 732 152 GLY N N 110.52 . 1 - 733 153 ALA H H 8.58 . 1 - 734 153 ALA HA H 4.36 . 1 - 735 153 ALA C C 176.83 . 1 - 736 153 ALA CA C 52.50 . 1 - 737 153 ALA CB C 18.80 . 1 - 738 153 ALA N N 122.14 . 1 - 739 154 PHE H H 9.76 . 1 - 740 154 PHE HA H 4.20 . 1 - 741 154 PHE C C 176.14 . 1 - 742 154 PHE CA C 60.23 . 1 - 743 154 PHE CB C 39.68 . 1 - 744 154 PHE N N 125.12 . 1 - 745 155 GLY H H 7.31 . 1 - 746 155 GLY C C 169.33 . 1 - 747 155 GLY CA C 44.85 . 1 - 748 155 GLY N N 99.88 . 1 - 749 156 TYR H H 8.27 . 1 - 750 156 TYR HA H 5.85 . 1 - 751 156 TYR C C 174.35 . 1 - 752 156 TYR CA C 55.46 . 1 - 753 156 TYR CB C 41.58 . 1 - 754 156 TYR N N 120.01 . 1 - 755 157 MET H H 8.25 . 1 - 756 157 MET HA H 4.57 . 1 - 757 157 MET C C 172.61 . 1 - 758 157 MET CA C 52.23 . 1 - 759 157 MET CB C 36.89 . 1 - 760 157 MET N N 125.80 . 1 - 761 158 GLU H H 7.81 . 1 - 762 158 GLU HA H 5.20 . 1 - 763 158 GLU C C 176.83 . 1 - 764 158 GLU CA C 53.48 . 1 - 765 158 GLU CB C 33.02 . 1 - 766 158 GLU N N 116.55 . 1 - 767 159 CYS H H 9.14 . 1 - 768 159 CYS HA H 5.12 . 1 - 769 159 CYS C C 172.24 . 1 - 770 159 CYS CA C 55.69 . 1 - 771 159 CYS CB C 31.70 . 1 - 772 159 CYS N N 114.90 . 1 - 773 160 SER H H 8.81 . 1 - 774 160 SER HA H 5.20 . 1 - 775 160 SER C C 175.15 . 1 - 776 160 SER CA C 55.76 . 1 - 777 160 SER CB C 64.35 . 1 - 778 160 SER N N 112.02 . 1 - 779 161 ALA H H 9.45 . 1 - 780 161 ALA HA H 5.31 . 1 - 781 161 ALA C C 174.39 . 1 - 782 161 ALA CA C 54.70 . 1 - 783 161 ALA CB C 17.55 . 1 - 784 161 ALA N N 134.19 . 1 - 785 162 LYS H H 7.15 . 1 - 786 162 LYS C C 177.85 . 1 - 787 162 LYS CA C 58.12 . 1 - 788 162 LYS CB C 34.29 . 1 - 789 162 LYS N N 114.80 . 1 - 790 163 THR H H 7.85 . 1 - 791 163 THR HA H 4.32 . 1 - 792 163 THR C C 175.51 . 1 - 793 163 THR CA C 61.03 . 1 - 794 163 THR CB C 69.35 . 1 - 795 163 THR N N 106.16 . 1 - 796 164 LYS H H 7.81 . 1 - 797 164 LYS HA H 3.71 . 1 - 798 164 LYS C C 175.57 . 1 - 799 164 LYS CA C 59.87 . 1 - 800 164 LYS CB C 30.06 . 1 - 801 164 LYS N N 118.24 . 1 - 802 165 ASP H H 7.92 . 1 - 803 165 ASP HA H 4.56 . 1 - 804 165 ASP C C 177.40 . 1 - 805 165 ASP CA C 55.04 . 1 - 806 165 ASP CB C 42.04 . 1 - 807 165 ASP N N 121.96 . 1 - 808 166 GLY H H 9.16 . 1 - 809 166 GLY HA2 H 4.09 . 2 - 810 166 GLY HA3 H 4.09 . 2 - 811 166 GLY C C 174.82 . 1 - 812 166 GLY CA C 46.34 . 1 - 813 166 GLY N N 115.46 . 1 - 814 167 VAL H H 7.39 . 1 - 815 167 VAL HA H 3.35 . 1 - 816 167 VAL C C 177.31 . 1 - 817 167 VAL CA C 67.50 . 1 - 818 167 VAL CB C 31.26 . 1 - 819 167 VAL N N 120.11 . 1 - 820 168 ARG H H 8.71 . 1 - 821 168 ARG HA H 4.01 . 1 - 822 168 ARG C C 178.60 . 1 - 823 168 ARG CA C 60.13 . 1 - 824 168 ARG CB C 28.98 . 1 - 825 168 ARG N N 119.18 . 1 - 826 169 GLU H H 9.40 . 1 - 827 169 GLU HA H 4.00 . 1 - 828 169 GLU C C 180.12 . 1 - 829 169 GLU CA C 61.26 . 1 - 830 169 GLU CB C 28.61 . 1 - 831 169 GLU N N 118.37 . 1 - 832 170 VAL H H 7.85 . 1 - 833 170 VAL HA H 3.25 . 1 - 834 170 VAL C C 176.73 . 1 - 835 170 VAL CA C 67.10 . 1 - 836 170 VAL CB C 31.06 . 1 - 837 170 VAL N N 121.36 . 1 - 838 171 PHE H H 7.02 . 1 - 839 171 PHE HA H 3.57 . 1 - 840 171 PHE C C 179.47 . 1 - 841 171 PHE CA C 62.55 . 1 - 842 171 PHE CB C 39.05 . 1 - 843 171 PHE N N 116.57 . 1 - 844 172 GLU H H 9.04 . 1 - 845 172 GLU HA H 3.85 . 1 - 846 172 GLU C C 177.86 . 1 - 847 172 GLU CA C 60.48 . 1 - 848 172 GLU CB C 29.59 . 1 - 849 172 GLU N N 124.22 . 1 - 850 173 MET H H 7.96 . 1 - 851 173 MET HA H 4.08 . 1 - 852 173 MET C C 178.08 . 1 - 853 173 MET CA C 59.13 . 1 - 854 173 MET CB C 32.67 . 1 - 855 173 MET N N 119.64 . 1 - 856 174 ALA H H 8.20 . 1 - 857 174 ALA HA H 3.60 . 1 - 858 174 ALA C C 178.43 . 1 - 859 174 ALA CA C 54.53 . 1 - 860 174 ALA CB C 18.53 . 1 - 861 174 ALA N N 119.14 . 1 - 862 175 THR H H 7.84 . 1 - 863 175 THR HA H 3.44 . 1 - 864 175 THR C C 175.91 . 1 - 865 175 THR CA C 68.03 . 1 - 866 175 THR N N 114.49 . 1 - 867 176 ARG H H 8.21 . 1 - 868 176 ARG HA H 3.79 . 1 - 869 176 ARG C C 179.60 . 1 - 870 176 ARG CA C 61.00 . 1 - 871 176 ARG CB C 29.32 . 1 - 872 176 ARG N N 120.78 . 1 - 873 177 ALA H H 8.03 . 1 - 874 177 ALA HA H 3.25 . 1 - 875 177 ALA C C 179.70 . 1 - 876 177 ALA CA C 55.04 . 1 - 877 177 ALA CB C 16.52 . 1 - 878 177 ALA N N 120.62 . 1 - 879 178 ALA H H 7.83 . 1 - 880 178 ALA HA H 3.97 . 1 - 881 178 ALA C C 178.65 . 1 - 882 178 ALA CA C 53.70 . 1 - 883 178 ALA CB C 17.19 . 1 - 884 178 ALA N N 119.12 . 1 - 885 179 LEU H H 7.82 . 1 - 886 179 LEU C C 178.04 . 1 - 887 179 LEU CA C 55.67 . 1 - 888 179 LEU CB C 42.35 . 1 - 889 179 LEU N N 116.09 . 1 - 890 180 GLN H H 7.42 . 1 - 891 180 GLN HA H 4.20 . 1 - 892 180 GLN C C 174.92 . 1 - 893 180 GLN CA C 56.59 . 1 - 894 180 GLN CB C 29.32 . 1 - 895 180 GLN N N 118.16 . 1 - 896 181 ALA H H 7.72 . 1 - 897 181 ALA HA H 4.16 . 1 - 898 181 ALA C C 182.55 . 1 - 899 181 ALA CA C 54.04 . 1 - 900 181 ALA CB C 20.01 . 1 - 901 181 ALA N N 130.01 . 1 - - stop_ - -save_ - - -save_spectral_peak_list_GDP_hsqc - _Saveframe_category spectral_peak_list - - _Details . - - loop_ - _Software_label - - $NMRView - - stop_ - - _Experiment_label '2D 1H-15N HSQC' - _Number_of_spectral_dimensions 2 - - loop_ - _Expt_dimension_ID - _Atom_type - _Spectral_region - - 2 H H - 2 N N - - stop_ - - _Sample_label $sample_1 - _Sample_conditions_label $sample_conditions_1 - _Text_data_format text - _Text_data -; -loop_ - _Peak_list_number - _Intensity_height - _Intensity_volume - _Intensity_volume2 - _Peak_status - _flag - _comment - _Dim_1_label - _Dim_1_chem_shift - _Dim_1_line_width - _Dim_1_bounds - _Dim_1_error - _Dim_1_j - _Dim_1_link0 - _Dim_1_link1 - _Dim_1_thread - _Dim_1_user - _Dim_2_label - _Dim_2_chem_shift - _Dim_2_line_width - _Dim_2_bounds - _Dim_2_error - _Dim_2_j - _Dim_2_link0 - _Dim_2_link1 - _Dim_2_thread - _Dim_2_user - - 0 0.061 0.000 0.000 0 2 {?} -{?} 11.39700031 0.03400000 0.05800000 {++} 0.00000000 0 0 0 {?} -{?} 132.04499817 0.20500000 0.42300001 {++} 0.00000000 0 0 0 {?} - 1 0.054 0.000 0.000 0 2 {?} -{?} 10.58300018 0.04500000 0.07300000 {++} 0.00000000 0 0 0 {?} -{?} 125.11799622 0.26300001 0.47499999 {++} 0.00000000 0 0 0 {?} - 2 0.029 0.000 0.000 0 2 {?} -{?} 10.33600044 0.04100000 0.05600000 {++} 0.00000000 0 0 0 {?} -{?} 124.35099792 0.28900000 0.40300000 {++} 0.00000000 0 0 0 {?} - 3 0.028 0.000 0.000 0 2 {?} -{?} 10.21399975 0.04700000 0.06100000 {++} 0.00000000 0 0 0 {?} -{?} 117.09500122 0.30899999 0.42199999 {++} 0.00000000 0 0 0 {?} - 4 0.105 0.000 0.000 0 2 {?} -{?} 10.06000042 0.03700000 0.07200000 {++} 0.00000000 0 0 0 {?} -{?} 128.42700195 0.25600001 0.51999998 {++} 0.00000000 0 0 0 {?} - 5 0.054 0.000 0.000 0 2 {?} -{?} 9.76200008 0.03500000 0.06300000 {++} 0.00000000 0 0 0 {?} -{?} 125.12300110 0.28600001 0.50800002 {++} 0.00000000 0 0 0 {?} - 6 0.097 0.000 0.000 0 2 {?} -{?} 9.56599998 0.03100000 0.06400000 {++} 0.00000000 0 0 0 {?} -{?} 115.17400360 0.26300001 0.54299998 {++} 0.00000000 0 0 0 {?} - 7 0.048 0.000 0.000 0 2 {?} -{?} 9.44799995 0.02800000 0.04900000 {++} 0.00000000 0 0 0 {?} -{?} 134.18699646 0.24400000 0.38900000 {++} 0.00000000 0 0 0 {?} - 8 0.078 0.000 0.000 0 2 {?} -{?} 9.40400028 0.04100000 0.07300000 {++} 0.00000000 0 0 0 {?} -{?} 130.03999329 0.33800000 0.54699999 {++} 0.00000000 0 0 0 {?} - 9 0.100 0.000 0.000 0 2 {?} -{?} 9.39500046 0.03400000 0.07300000 {++} 0.00000000 0 0 0 {?} -{?} 118.37200165 0.20900001 0.47200000 {++} 0.00000000 0 0 0 {?} - 10 0.072 0.000 0.000 0 2 {?} -{?} 9.34599972 0.03800000 0.06800000 {++} 0.00000000 0 0 0 {?} -{?} 128.23800659 0.29300001 0.55500001 {++} 0.00000000 0 0 0 {?} - 11 0.043 0.000 0.000 0 2 {?} -{?} 9.30700016 0.04100000 0.06600000 {++} 0.00000000 0 0 0 {?} -{?} 113.72499847 0.30800000 0.48800001 {++} 0.00000000 0 0 0 {?} - 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40 0.048 0.000 0.000 0 2 {?} -{?} 8.77400017 0.03900000 0.06200000 {++} 0.00000000 0 0 0 {?} -{?} 121.51899719 0.31700000 0.51499999 {++} 0.00000000 0 0 0 {?} - 41 0.072 0.000 0.000 0 2 {?} -{?} 8.75000000 0.04100000 0.07000000 {++} 0.00000000 0 0 0 {?} -{?} 117.53399658 0.32100001 0.74199998 { ?} 0.00000000 0 0 0 {?} - 42 0.030 0.000 0.000 0 2 {?} -{?} 8.73700047 0.05100000 0.06800000 {++} 0.00000000 0 0 0 {?} -{?} 121.16300201 0.42199999 0.54799998 {++} 0.00000000 0 0 0 {?} - 43 0.068 0.000 0.000 0 2 {?} -{?} 8.74499989 0.03800000 0.06200000 { ?} 0.00000000 0 0 0 {?} -{?} 116.96900177 0.32400000 0.47999999 { ?} 0.00000000 0 0 0 {?} - 44 0.046 0.000 0.000 0 2 {?} -{?} 8.74300003 0.04200000 0.06000000 {++} 0.00000000 0 0 0 {?} -{?} 116.31700134 0.17600000 0.28000000 {++} 0.00000000 0 0 0 {?} - 45 0.080 0.000 0.000 0 2 {?} -{?} 8.71000004 0.02800000 0.07600000 { ?} 0.00000000 0 0 0 {?} -{?} 119.18099976 0.32300001 0.58899999 {++} 0.00000000 0 0 0 {?} - 46 0.082 0.000 0.000 0 2 {?} -{?} 8.68999958 0.03300000 0.06000000 { ?} 0.00000000 0 0 0 {?} -{?} 116.93599701 0.25000000 0.56699997 {++} 0.00000000 0 0 0 {?} - 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61 0.096 0.000 0.000 0 2 {?} -{?} 8.38500023 0.01700000 0.05400000 { ?} 0.00000000 0 0 0 {?} -{?} 120.05400085 0.35600001 0.60299999 {++} 0.00000000 0 0 0 {?} - 62 0.251 0.000 0.000 0 2 {?} -{?} 8.36100006 0.02400000 0.05300000 {++} 0.00000000 0 0 0 {?} -{?} 125.32599640 0.20999999 0.49399999 {++} 0.00000000 0 0 0 {?} - 63 0.068 0.000 0.000 0 2 {?} -{?} 8.34000015 0.01900000 0.04400000 { ?} 0.00000000 0 0 0 {?} -{?} 122.24099731 0.31299999 0.59899998 {++} 0.00000000 0 0 0 {?} - 64 0.081 0.000 0.000 0 2 {?} -{?} 8.32800007 0.02300000 0.04800000 {++} 0.00000000 0 0 0 {?} -{?} 117.83999634 0.65899998 1.03799999 {++} 0.00000000 0 0 0 {?} - 65 0.113 0.000 0.000 0 2 {?} -{?} 8.30900002 0.03300000 0.07600000 { ?} 0.00000000 0 0 0 {?} -{?} 121.20800018 0.23899999 0.48300001 {++} 0.00000000 0 0 0 {?} - 66 0.033 0.000 0.000 0 2 {?} -{?} 8.30599976 0.04000000 0.06400000 {++} 0.00000000 0 0 0 {?} -{?} 110.16899872 0.28799999 0.42500001 {++} 0.00000000 0 0 0 {?} - 67 0.123 0.000 0.000 0 2 {?} -{?} 8.26500034 0.02400000 0.06300000 { ?} 0.00000000 0 0 0 {?} -{?} 120.04000092 0.45899999 0.75500000 {++} 0.00000000 0 0 0 {?} - 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187 0.013 0.000 0.000 0 2 {?} -{?} 7.70499992 0.01900000 0.02100000 {++} 0.00000000 0 0 0 {?} -{?} 111.53600311 0.17399999 0.20000000 {++} 0.00000000 0 0 0 {?} - 188 0.014 0.000 0.000 0 2 {?} -{?} 7.61999989 0.00900000 0.01100000 {++} 0.00000000 0 0 0 {?} -{?} 111.58000183 0.12200000 0.14900000 {++} 0.00000000 0 0 0 {?} - 189 0.008 0.000 0.000 0 2 {?} -{?} 7.66099977 0.02900000 0.07400000 {++} 0.00000000 0 0 0 {?} -{?} 113.68099976 0.22100000 0.49200001 {++} 0.00000000 0 0 0 {?} - 190 0.013 0.000 0.000 0 2 {?} -{?} 7.56699991 0.01600000 0.02000000 {++} 0.00000000 0 0 0 {?} -{?} 111.87500000 0.09100000 0.10500000 {++} 0.00000000 0 0 0 {?} - 191 0.013 0.000 0.000 0 2 {?} -{?} 6.84299994 0.02100000 0.02400000 {++} 0.00000000 0 0 0 {?} -{?} 111.86199951 0.08400000 0.09800000 { ?} 0.00000000 0 0 0 {?} - 192 0.019 0.000 0.000 0 2 {?} -{?} 6.73400021 0.01700000 0.04200000 { ?} 0.00000000 0 0 0 {?} -{?} 111.51999664 0.30000001 0.43300000 {++} 0.00000000 0 0 0 {?} - 193 0.011 0.000 0.000 0 2 {?} -{?} 7.03399992 0.02300000 0.02300000 { ?} 0.00000000 0 0 0 {?} -{?} 111.50000000 0.33500001 0.33300000 {++} 0.00000000 0 0 0 {?} - 194 0.010 0.000 0.000 0 2 {?} -{?} 7.14467001 0.05724000 0.09745000 {++} 0.00000000 0 0 0 {?} -{?} 114.76840973 0.42054000 0.53838998 {++} 0.00000000 0 0 0 {?} - -stop_ -; - -save_ - diff --git a/train_model/shifts/bmr16678.str.corr b/train_model/shifts/bmr16678.str.corr deleted file mode 100644 index 2a04e64..0000000 --- a/train_model/shifts/bmr16678.str.corr +++ /dev/null @@ -1,3398 +0,0 @@ -data_16678 - -#Corrected using PDB structure: 2F93A -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -#148 S CB 79.14 62.43 -# -#After reference correction, the following residues still -#have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -#181 G C 177.90 171.73 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -#122 E H 10.31 8.28 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.13 -0.35 0.30 0.15 0.56 -0.15 -# -#bmr16678.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr16678.str file): -#HA CA CB CO N HN -#N/A -0.02 -0.02 +0.15 +0.56 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.02 +/-0.11 +/-0.11 +/-0.11 +/-0.25 +/-0.04 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.833 0.986 0.992 0.741 0.870 0.612 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.132 0.775 0.746 0.779 1.770 0.306 -# -#*Note: CA and CB offsets differences were greater than 0.5ppm, -# Please check for possible misassignment or deuterate effects - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -1H, 13C and 15N Chemical Shift Assignments for Sensory Rhodopsin II -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Gautier Antoine . . - 2 Mott Helen R. . - 3 Bostock Mark J. . - 4 Kirkpatrick John P. . - 5 Nietlispach Daniel . . - - stop_ - - _BMRB_accession_number 16678 - _BMRB_flat_file_name bmr16678.str - _Entry_type new - _Submission_date 2010-01-14 - _Accession_date 2010-01-14 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details . - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 1530 - '13C chemical shifts' 1004 - '15N chemical shifts' 239 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2010-06-01 original author . - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title 'Structure of the Seven-Transmembrane Receptor Sensory Rhodopsin II by Solution NMR Spectroscopy' - _Citation_status 'in preparation' - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Gautier Antoine . . - 2 Mott Helen R. . - 3 Bostock Mark J. . - 4 Kirkpatrick John P. . - 5 Nietlispach Daniel . . - - stop_ - - _Journal_abbreviation 'Nat. Struct. Biol.' - _Journal_volume . - _Journal_issue . - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first . - _Page_last . - _Year . - _Details . - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name 'Sensory Rhodopsin II' - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - 'Sensory Rhodopsin II' $entity - - stop_ - - _System_molecular_weight . - _System_physical_state native - _System_oligomer_state ? - _System_paramagnetic no - _System_thiol_state . - _Database_query_date . - _Details . - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_entity - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common 'Sensory Rhodopsin II' - _Molecular_mass 26723.572 - _Mol_thiol_state 'not present' - _Details . - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 247 - _Mol_residue_sequence -; -MVGLTTLFWLGAIGMLVGTL -AFAWAGRDAGSGERRYYVTL -VGISGIAAVAYAVMALGVGW -VPVAERTVFVPRYIDWILTT -PLIVYFLGLLAGLDSREFGI -VITLNTVVMLAGFAGAMVPG -IERYALFGMGAVAFIGLVYY -LVGPMTESASQRSSGIKSLY -VRLRNLTVVLWAIYPFIWLL -GPPGVALLTPTVDVALIVYL -DLVTXVGFGFIALDAAATLR -AEHGESLAGVDTDTPAVADL -EHHHHHH -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 VAL 3 GLY 4 LEU 5 THR - 6 THR 7 LEU 8 PHE 9 TRP 10 LEU - 11 GLY 12 ALA 13 ILE 14 GLY 15 MET - 16 LEU 17 VAL 18 GLY 19 THR 20 LEU - 21 ALA 22 PHE 23 ALA 24 TRP 25 ALA - 26 GLY 27 ARG 28 ASP 29 ALA 30 GLY - 31 SER 32 GLY 33 GLU 34 ARG 35 ARG - 36 TYR 37 TYR 38 VAL 39 THR 40 LEU - 41 VAL 42 GLY 43 ILE 44 SER 45 GLY - 46 ILE 47 ALA 48 ALA 49 VAL 50 ALA - 51 TYR 52 ALA 53 VAL 54 MET 55 ALA - 56 LEU 57 GLY 58 VAL 59 GLY 60 TRP - 61 VAL 62 PRO 63 VAL 64 ALA 65 GLU - 66 ARG 67 THR 68 VAL 69 PHE 70 VAL - 71 PRO 72 ARG 73 TYR 74 ILE 75 ASP - 76 TRP 77 ILE 78 LEU 79 THR 80 THR - 81 PRO 82 LEU 83 ILE 84 VAL 85 TYR - 86 PHE 87 LEU 88 GLY 89 LEU 90 LEU - 91 ALA 92 GLY 93 LEU 94 ASP 95 SER - 96 ARG 97 GLU 98 PHE 99 GLY 100 ILE - 101 VAL 102 ILE 103 THR 104 LEU 105 ASN - 106 THR 107 VAL 108 VAL 109 MET 110 LEU - 111 ALA 112 GLY 113 PHE 114 ALA 115 GLY - 116 ALA 117 MET 118 VAL 119 PRO 120 GLY - 121 ILE 122 GLU 123 ARG 124 TYR 125 ALA - 126 LEU 127 PHE 128 GLY 129 MET 130 GLY - 131 ALA 132 VAL 133 ALA 134 PHE 135 ILE - 136 GLY 137 LEU 138 VAL 139 TYR 140 TYR - 141 LEU 142 VAL 143 GLY 144 PRO 145 MET - 146 THR 147 GLU 148 SER 149 ALA 150 SER - 151 GLN 152 ARG 153 SER 154 SER 155 GLY - 156 ILE 157 LYS 158 SER 159 LEU 160 TYR - 161 VAL 162 ARG 163 LEU 164 ARG 165 ASN - 166 LEU 167 THR 168 VAL 169 VAL 170 LEU - 171 TRP 172 ALA 173 ILE 174 TYR 175 PRO - 176 PHE 177 ILE 178 TRP 179 LEU 180 LEU - 181 GLY 182 PRO 183 PRO 184 GLY 185 VAL - 186 ALA 187 LEU 188 LEU 189 THR 190 PRO - 191 THR 192 VAL 193 ASP 194 VAL 195 ALA - 196 LEU 197 ILE 198 VAL 199 TYR 200 LEU - 201 ASP 202 LEU 203 VAL 204 THR 205 LYR - 206 VAL 207 GLY 208 PHE 209 GLY 210 PHE - 211 ILE 212 ALA 213 LEU 214 ASP 215 ALA - 216 ALA 217 ALA 218 THR 219 LEU 220 ARG - 221 ALA 222 GLU 223 HIS 224 GLY 225 GLU - 226 SER 227 LEU 228 ALA 229 GLY 230 VAL - 231 ASP 232 THR 233 ASP 234 THR 235 PRO - 236 ALA 237 VAL 238 ALA 239 ASP 240 LEU - 241 GLU 242 HIS 243 HIS 244 HIS 245 HIS - 246 HIS 247 HIS - - stop_ - - _Sequence_homology_query_date 2010-06-05 - _Sequence_homology_query_revised_last_date 2010-06-05 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1JGJ "Crystal Structure Of Sensory Rhodopsin Ii At 2.4 Angstroms: Insights Into Color Tuning And Transducer Interaction" 87.85 217 99.54 99.54 1.50e-113 - EMBL CAI50508 "sensory rhodopsin II [Natronomonas pharaonis DSM 2160]" 96.76 239 99.58 99.58 6.94e-127 - REF YP_331142 "sensory rhodopsin II [Natronomonas pharaonis DSM 2160]" 96.76 239 99.58 99.58 6.94e-127 - - stop_ - -save_ - - - ###################### - # Polymer residues # - ###################### - -save_chem_comp_LYR - _Saveframe_category polymer_residue - - _Mol_type 'L-peptide linking' - _Name_common N~6~-[(2Z,4E,6E,8E)-3,7-DIMETHYL-9-(2,6,6-TRIMETHYLCYCLOHEX-1-EN-1-YL)NONA-2,4,6,8-TETRAENYL]LYSINE - _BMRB_code . - _PDB_code LYR - _Standard_residue_derivative . - _Molecular_mass 414.624 - _Mol_paramagnetic . - _Details -; -Information obtained from PDB's Chemical Component Dictionary -at http://wwpdb-remediation.rutgers.edu/downloads.html -Downloaded on Tue Jun 9 15:01:52 2009 -; - - loop_ - _Atom_name - _PDB_atom_name - _Atom_type - _Atom_chirality - _Atom_charge - _Atom_oxidation_number - _Atom_unpaired_electrons - - N N N . 0 . ? - CA CA C . 0 . ? - C C C . 0 . ? - O O O . 0 . ? - OXT OXT O . 0 . ? - CB CB C . 0 . ? - CG CG C . 0 . ? - CD CD C . 0 . ? - CE CE C . 0 . ? - NZ NZ N . 0 . ? - C1 C1 C . 0 . ? - C2 C2 C . 0 . ? - C3 C3 C . 0 . ? - C4 C4 C . 0 . ? - C5 C5 C . 0 . ? - C6 C6 C . 0 . ? - C7 C7 C . 0 . ? - C80 C80 C . 0 . ? - C8 C8 C . 0 . ? - C9 C9 C . 0 . ? - C10 C10 C . 0 . ? - C11 C11 C . 0 . ? - C12 C12 C . 0 . ? - C13 C13 C . 0 . ? - C14 C14 C . 0 . ? - C15 C15 C . 0 . ? - C16 C16 C . 0 . ? - C17 C17 C . 0 . ? - C18 C18 C . 0 . ? - C19 C19 C . 0 . ? - H H H . 0 . ? - H2 H2 H . 0 . ? - HA HA H . 0 . ? - HXT HXT H . 0 . ? - HB2 HB2 H . 0 . ? - HB3 HB3 H . 0 . ? - HG2 HG2 H . 0 . ? - HG3 HG3 H . 0 . ? - HD2 HD2 H . 0 . ? - HD3 HD3 H . 0 . ? - HE2 HE2 H . 0 . ? - HE3 HE3 H . 0 . ? - HZ HZ H . 0 . ? - H1 H1 H . 0 . ? - H11 H11 H . 0 . ? - HC2 HC2 H . 0 . ? - H41 H41 H . 0 . ? - H42 H42 H . 0 . ? - H43 H43 H . 0 . ? - H5 H5 H . 0 . ? - H6 H6 H . 0 . ? - H7 H7 H . 0 . ? - H81 H81 H . 0 . ? - H82 H82 H . 0 . ? - H83 H83 H . 0 . ? - H9 H9 H . 0 . ? - H10 H10 H . 0 . ? - H131 H131 H . 0 . ? - H132 H132 H . 0 . ? - H133 H133 H . 0 . ? - H141 H141 H . 0 . ? - H142 H142 H . 0 . ? - H151 H151 H . 0 . ? - H152 H152 H . 0 . ? - H161 H161 H . 0 . ? - H162 H162 H . 0 . ? - H181 H181 H . 0 . ? - H182 H182 H . 0 . ? - H183 H183 H . 0 . ? - H191 H191 H . 0 . ? - H192 H192 H . 0 . ? - H193 H193 H . 0 . ? - - stop_ - - loop_ - _Bond_order - _Bond_atom_one_atom_name - _Bond_atom_two_atom_name - _PDB_bond_atom_one_atom_name - _PDB_bond_atom_two_atom_name - - SING N CA ? ? - SING N H ? ? - SING N H2 ? ? - SING CA C ? ? - SING CA CB ? ? - SING CA HA ? ? - DOUB C O ? ? - SING C OXT ? ? - SING OXT HXT ? ? - SING CB CG ? ? - SING CB HB2 ? ? - SING CB HB3 ? ? - SING CG CD ? ? - SING CG HG2 ? ? - SING CG HG3 ? ? - SING CD CE ? ? - SING CD HD2 ? ? - SING CD HD3 ? ? - SING CE NZ ? ? - SING CE HE2 ? ? - SING CE HE3 ? ? - SING NZ C1 ? ? - SING NZ HZ ? ? - SING C1 C2 ? ? - SING C1 H1 ? ? - SING C1 H11 ? ? - DOUB C2 C3 ? ? - SING C2 HC2 ? ? - SING C3 C4 ? ? - SING C3 C5 ? ? - SING C4 H41 ? ? - SING C4 H42 ? ? - SING C4 H43 ? ? - DOUB C5 C6 ? ? - SING C5 H5 ? ? - SING C6 C7 ? ? - SING C6 H6 ? ? - DOUB C7 C80 ? ? - SING C7 H7 ? ? - SING C80 C8 ? ? - SING C80 C9 ? ? - SING C8 H81 ? ? - SING C8 H82 ? ? - SING C8 H83 ? ? - DOUB C9 C10 ? ? - SING C9 H9 ? ? - SING C10 C11 ? ? - SING C10 H10 ? ? - DOUB C11 C12 ? ? - SING C11 C17 ? ? - SING C12 C13 ? ? - SING C12 C14 ? ? - SING C13 H131 ? ? - SING C13 H132 ? ? - SING C13 H133 ? ? - SING C14 C15 ? ? - SING C14 H141 ? ? - SING C14 H142 ? ? - SING C15 C16 ? ? - SING C15 H151 ? ? - SING C15 H152 ? ? - SING C16 C17 ? ? - SING C16 H161 ? ? - SING C16 H162 ? ? - SING C17 C18 ? ? - SING C17 C19 ? ? - SING C18 H181 ? ? - SING C18 H182 ? ? - SING C18 H183 ? ? - SING C19 H191 ? ? - SING C19 H192 ? ? - SING C19 H193 ? ? - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $entity 'Natronomonas pharaonis' 2257 Archaea . Natronomonas pharaonis - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $entity 'recombinant technology' . Escherichia coli . pET28 - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $entity 0.5 mM '[U-100% 15N]' - 'sodium chloride' 50 mM 'natural abundance' - 'sodium phosphate' 50 mM 'natural abundance' - 'sodium azide' 0.05 % 'natural abundance' - - stop_ - -save_ - - -save_sample_2 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $entity 0.5 mM '[U-100% 13C; U-100% 15N]' - 'sodium chloride' 50 mM 'natural abundance' - 'sodium phosphate' 50 mM 'natural abundance' - 'sodium azide' 0.05 % 'natural abundance' - - stop_ - -save_ - - -save_sample_3 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $entity 0.5 mM '[U-13C; U-15N; U-2H]' - 'sodium chloride' 50 mM 'natural abundance' - 'sodium phosphate' 50 mM 'natural abundance' - 'sodium azide' 0.05 % 'natural abundance' - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_ARIA - _Saveframe_category software - - _Name ARIA - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Linge, O'Donoghue and Nilges' . . - - stop_ - - loop_ - _Task - - 'structure solution' - - stop_ - - _Details . - -save_ - - -save_CNS - _Saveframe_category software - - _Name CNS - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Brunger, Adams, Clore, Gros, Nilges and Read' . . - - stop_ - - loop_ - _Task - - 'structure solution' - - stop_ - - _Details . - -save_ - - -save_CcpNmr_Analysis - _Saveframe_category software - - _Name CcpNmr_Analysis - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - CCPN . . - - stop_ - - loop_ - _Task - - 'chemical shift assignment' - 'chemical shift calculation' - 'peak picking' - - stop_ - - _Details . - -save_ - - -save_AZARA - _Saveframe_category software - - _Name AZARA - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - Boucher . . - - stop_ - - loop_ - _Task - - processing - - stop_ - - _Details . - -save_ - - -save_TALOS - _Saveframe_category software - - _Name TALOS - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Cornilescu, Delaglio and Bax' . . - - stop_ - - loop_ - _Task - - 'Torsion angle prediction' - - stop_ - - _Details . - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DRX - _Field_strength 800 - _Details . - -save_ - - -save_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DRX - _Field_strength 600 - _Details . - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_2D_1H-15N_HSQC_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $sample_1 - -save_ - - -save_2D_1H-13C_HSQC_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-13C HSQC' - _Sample_label $sample_2 - -save_ - - -save_3D_HNCA_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCA' - _Sample_label $sample_3 - -save_ - - -save_3D_HN(CO)CA_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HN(CO)CA' - _Sample_label $sample_3 - -save_ - - -save_3D_HNCO_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCO' - _Sample_label $sample_3 - -save_ - - -save_3D_HN(CA)CO_6 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HN(CA)CO' - _Sample_label $sample_3 - -save_ - - -save_3D_HN(CA)CB_7 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HN(CA)CB' - _Sample_label $sample_3 - -save_ - - -save_3D_HN(COCA)CB_8 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HN(COCA)CB' - _Sample_label $sample_3 - -save_ - - -save_3D_1H-15N_NOESY_9 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 1H-15N NOESY' - _Sample_label $sample_1 - -save_ - - -save_3D_1H-13C_NOESY_10 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 1H-13C NOESY' - _Sample_label $sample_2 - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 323 . K - pH 6 . pH - pressure 1 . atm - 'ionic strength' 100 . mM - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 - DSS C 13 'methyl protons' ppm 0.00 n/a indirect . . . 0.251449530 - DSS N 15 'methyl protons' ppm 0.00 n/a indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# The values other than 1 are used for those atoms with different # -# chemical shifts that cannot be assigned to stereospecific atoms # -# or to specific residues or chains. # -# # -# Index Value Definition # -# # -# 1 Unique (including isolated methyl protons, # -# geminal atoms, and geminal methyl # -# groups with identical chemical shifts) # -# (e.g. ILE HD11, HD12, HD13 protons) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups (e.g. ASP HB2 and HB3 # -# protons, LEU CD1 and CD2 carbons, or # -# LEU HD11, HD12, HD13 and HD21, HD22, # -# HD23 methyl protons) # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. TYR HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. LYS HG and # -# HD protons or TRP HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # -# 6 Intermolecular ambiguities (e.g. ASP 31 CA # -# in monomer 1 and ASP 31 CA in monomer 2 # -# of an asymmetrical homodimer, duplex # -# DNA assignments, or other assignments # -# that may apply to atoms in one or more # -# molecule in the molecular assembly) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Experiment_label - - '2D 1H-15N HSQC' - '2D 1H-13C HSQC' - '3D HNCA' - '3D HN(CO)CA' - '3D HNCO' - '3D HN(CA)CO' - '3D HN(CA)CB' - '3D HN(COCA)CB' - '3D 1H-15N NOESY' - '3D 1H-13C NOESY' - - stop_ - - loop_ - _Sample_label - - $sample_1 - $sample_2 - $sample_3 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name 'Sensory Rhodopsin II' - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 MET HE H 2.28 0.010 1 - 2 1 MET C C 176.51 0.000 1 - 3 1 MET CA C 54.46 0.000 1 - 4 1 MET CB C 32.69 0.000 1 - 5 1 MET CE C 17.01 0.080 1 - 6 2 VAL H H 8.09 0.011 1 - 7 2 VAL HA H 4.33 0.014 1 - 8 2 VAL HB H 2.28 0.011 1 - 9 2 VAL HG1 H 1.16 0.020 2 - 10 2 VAL HG2 H 1.17 0.012 2 - 11 2 VAL C C 176.47 0.004 1 - 12 2 VAL CA C 62.69 0.115 1 - 13 2 VAL CB C 32.42 0.340 1 - 14 2 VAL CG1 C 21.25 0.073 2 - 15 2 VAL CG2 C 21.23 0.122 2 - 16 2 VAL N N 119.89 0.067 1 - 17 3 GLY H H 8.62 0.012 1 - 18 3 GLY HA2 H 4.13 0.026 2 - 19 3 GLY HA3 H 4.31 0.028 2 - 20 3 GLY C C 174.87 0.001 1 - 21 3 GLY CA C 45.46 0.135 1 - 22 3 GLY N N 111.91 0.041 1 - 23 4 LEU H H 8.16 0.015 1 - 24 4 LEU HA H 3.81 0.019 1 - 25 4 LEU HB2 H 1.38 0.014 2 - 26 4 LEU HB3 H 2.04 0.016 2 - 27 4 LEU HD1 H 0.68 0.016 2 - 28 4 LEU HD2 H 0.91 0.015 2 - 29 4 LEU HG H 1.79 0.014 1 - 30 4 LEU C C 178.58 0.008 1 - 31 4 LEU CA C 58.47 0.111 1 - 32 4 LEU CB C 42.02 0.304 1 - 33 4 LEU CD1 C 24.30 0.145 2 - 34 4 LEU CD2 C 25.76 0.144 2 - 35 4 LEU CG C 26.84 0.076 1 - 36 4 LEU N N 120.06 0.083 1 - 37 5 THR H H 8.46 0.014 1 - 38 5 THR HA H 4.33 0.020 1 - 39 5 THR HB H 4.84 0.015 1 - 40 5 THR HG2 H 1.91 0.010 1 - 41 5 THR C C 176.50 0.000 1 - 42 5 THR CA C 66.90 0.076 1 - 43 5 THR CB C 68.35 0.167 1 - 44 5 THR CG2 C 23.25 0.087 1 - 45 5 THR N N 108.05 0.076 1 - 46 6 THR H H 7.68 0.015 1 - 47 6 THR HA H 4.29 0.011 1 - 48 6 THR HB H 4.46 0.009 1 - 49 6 THR HG2 H 1.43 0.009 1 - 50 6 THR C C 176.13 0.000 1 - 51 6 THR CA C 67.12 0.142 1 - 52 6 THR CB C 68.26 0.089 1 - 53 6 THR CG2 C 22.30 0.166 1 - 54 6 THR N N 117.26 0.066 1 - 55 7 LEU H H 7.53 0.012 1 - 56 7 LEU HA H 4.09 0.012 1 - 57 7 LEU HB2 H 1.89 0.016 2 - 58 7 LEU HB3 H 1.16 0.006 2 - 59 7 LEU HD1 H 0.91 0.019 2 - 60 7 LEU HD2 H 0.88 0.018 2 - 61 7 LEU HG H 1.85 0.023 1 - 62 7 LEU C C 179.07 0.012 1 - 63 7 LEU CA C 57.99 0.136 1 - 64 7 LEU CB C 41.86 0.145 1 - 65 7 LEU CD1 C 26.57 0.193 2 - 66 7 LEU CD2 C 22.81 0.136 2 - 67 7 LEU CG C 26.48 0.114 1 - 68 7 LEU N N 119.88 0.076 1 - 69 8 PHE H H 8.20 0.021 1 - 70 8 PHE HA H 4.91 0.017 1 - 71 8 PHE HD1 H 7.14 0.014 3 - 72 8 PHE HD2 H 7.14 0.014 3 - 73 8 PHE HE1 H 6.71 0.014 3 - 74 8 PHE HE2 H 6.71 0.014 3 - 75 8 PHE C C 179.45 0.005 1 - 76 8 PHE CA C 59.75 0.078 1 - 77 8 PHE CB C 36.90 0.101 1 - 78 8 PHE CD1 C 129.20 0.196 3 - 79 8 PHE CD2 C 129.20 0.196 3 - 80 8 PHE CE1 C 131.39 0.107 3 - 81 8 PHE CE2 C 131.39 0.107 3 - 82 8 PHE N N 116.87 0.059 1 - 83 9 TRP H H 8.79 0.010 1 - 84 9 TRP HA H 4.93 0.011 1 - 85 9 TRP HB2 H 3.37 0.015 2 - 86 9 TRP HB3 H 3.68 0.011 2 - 87 9 TRP HD1 H 7.32 0.007 1 - 88 9 TRP HE1 H 10.32 0.005 1 - 89 9 TRP HE3 H 7.71 0.013 1 - 90 9 TRP HH2 H 7.09 0.011 1 - 91 9 TRP HZ2 H 7.47 0.013 1 - 92 9 TRP HZ3 H 6.95 0.011 1 - 93 9 TRP C C 179.35 0.016 1 - 94 9 TRP CA C 59.93 0.107 1 - 95 9 TRP CB C 30.09 0.243 1 - 96 9 TRP CD1 C 127.74 0.033 1 - 97 9 TRP CE3 C 120.04 0.078 1 - 98 9 TRP CH2 C 123.07 0.077 1 - 99 9 TRP CZ2 C 114.48 0.070 1 - 100 9 TRP CZ3 C 120.02 0.037 1 - 101 9 TRP N N 119.73 0.051 1 - 102 9 TRP NE1 N 127.50 0.035 1 - 103 10 LEU H H 8.37 0.013 1 - 104 10 LEU HA H 4.17 0.018 1 - 105 10 LEU HB2 H 1.89 0.011 2 - 106 10 LEU HB3 H 2.06 0.014 2 - 107 10 LEU HD1 H 0.98 0.017 1 - 108 10 LEU HG H 1.97 0.014 1 - 109 10 LEU C C 179.42 0.035 1 - 110 10 LEU CA C 58.53 0.133 1 - 111 10 LEU CB C 41.18 0.294 1 - 112 10 LEU CD1 C 24.40 0.187 1 - 113 10 LEU CG C 26.81 0.048 1 - 114 10 LEU N N 119.98 0.092 1 - 115 11 GLY H H 8.16 0.018 1 - 116 11 GLY HA2 H 3.36 0.011 1 - 117 11 GLY HA3 H 3.36 0.011 1 - 118 11 GLY C C 174.70 0.008 1 - 119 11 GLY CA C 47.09 0.001 1 - 120 11 GLY N N 105.15 0.068 1 - 121 12 ALA H H 8.55 0.009 1 - 122 12 ALA HA H 4.23 0.013 1 - 123 12 ALA HB H 1.81 0.013 1 - 124 12 ALA C C 179.96 0.029 1 - 125 12 ALA CA C 56.11 0.122 1 - 126 12 ALA CB C 18.01 0.183 1 - 127 12 ALA N N 123.16 0.063 1 - 128 13 ILE H H 9.01 0.010 1 - 129 13 ILE HA H 3.85 0.007 1 - 130 13 ILE HB H 2.14 0.017 1 - 131 13 ILE HD1 H 0.97 0.009 1 - 132 13 ILE HG12 H 1.38 0.022 2 - 133 13 ILE HG13 H 2.07 0.015 2 - 134 13 ILE HG2 H 0.99 0.012 1 - 135 13 ILE C C 178.49 0.019 1 - 136 13 ILE CA C 64.59 0.146 1 - 137 13 ILE CB C 37.41 0.262 1 - 138 13 ILE CD1 C 12.61 0.200 1 - 139 13 ILE CG1 C 29.45 0.106 1 - 140 13 ILE CG2 C 17.22 0.232 1 - 141 13 ILE N N 116.33 0.054 1 - 142 14 GLY H H 8.85 0.011 1 - 143 14 GLY HA2 H 3.71 0.021 1 - 144 14 GLY HA3 H 3.71 0.021 1 - 145 14 GLY C C 175.29 0.018 1 - 146 14 GLY CA C 47.63 0.142 1 - 147 14 GLY N N 107.59 0.044 1 - 148 15 MET H H 8.52 0.014 1 - 149 15 MET HA H 4.46 0.009 1 - 150 15 MET HE H 2.20 0.009 1 - 151 15 MET C C 181.22 0.002 1 - 152 15 MET CA C 57.10 0.098 1 - 153 15 MET CB C 30.09 0.020 1 - 154 15 MET CE C 19.67 0.103 1 - 155 15 MET N N 117.65 0.059 1 - 156 16 LEU H H 8.99 0.010 1 - 157 16 LEU HA H 4.11 0.017 1 - 158 16 LEU HB2 H 1.97 0.015 2 - 159 16 LEU HB3 H 2.12 0.009 2 - 160 16 LEU HD1 H 0.99 0.017 2 - 161 16 LEU HD2 H 0.99 0.018 2 - 162 16 LEU C C 178.31 0.009 1 - 163 16 LEU CA C 58.42 0.162 1 - 164 16 LEU CB C 41.89 0.230 1 - 165 16 LEU CD1 C 24.96 0.067 2 - 166 16 LEU CD2 C 23.38 0.103 2 - 167 16 LEU N N 124.86 0.081 1 - 168 17 VAL H H 8.67 0.009 1 - 169 17 VAL HA H 3.60 0.015 1 - 170 17 VAL HB H 2.40 0.017 1 - 171 17 VAL HG1 H 1.00 0.017 2 - 172 17 VAL HG2 H 1.16 0.008 2 - 173 17 VAL C C 178.08 0.000 1 - 174 17 VAL CA C 67.26 0.121 1 - 175 17 VAL CB C 30.79 0.338 1 - 176 17 VAL CG1 C 21.46 0.091 2 - 177 17 VAL CG2 C 22.97 0.034 2 - 178 17 VAL N N 118.80 0.048 1 - 179 18 GLY H H 7.97 0.009 1 - 180 18 GLY HA2 H 3.56 0.027 1 - 181 18 GLY HA3 H 3.56 0.027 1 - 182 18 GLY C C 172.32 0.002 1 - 183 18 GLY CA C 47.66 0.008 1 - 184 18 GLY N N 104.17 0.064 1 - 185 19 THR H H 8.42 0.011 1 - 186 19 THR HA H 4.84 0.030 1 - 187 19 THR HB H 4.61 0.024 1 - 188 19 THR HG2 H 1.43 0.010 1 - 189 19 THR CA C 68.22 0.000 1 - 190 19 THR CG2 C 21.34 0.082 1 - 191 19 THR N N 116.89 0.099 1 - 192 20 LEU H H 8.23 0.017 1 - 193 20 LEU HA H 4.13 0.013 1 - 194 20 LEU HB2 H 1.53 0.019 2 - 195 20 LEU HB3 H 2.06 0.018 2 - 196 20 LEU HD1 H 0.96 0.014 2 - 197 20 LEU HD2 H 0.96 0.012 2 - 198 20 LEU HG H 2.07 0.016 1 - 199 20 LEU C C 178.35 0.018 1 - 200 20 LEU CA C 57.95 0.104 1 - 201 20 LEU CB C 41.46 0.313 1 - 202 20 LEU CD1 C 22.74 0.110 2 - 203 20 LEU CD2 C 25.21 0.069 2 - 204 20 LEU CG C 26.74 0.112 1 - 205 20 LEU N N 118.64 0.063 1 - 206 21 ALA H H 8.18 0.010 1 - 207 21 ALA HA H 4.25 0.008 1 - 208 21 ALA HB H 1.52 0.018 1 - 209 21 ALA C C 180.31 0.004 1 - 210 21 ALA CA C 55.48 0.127 1 - 211 21 ALA CB C 17.84 0.198 1 - 212 21 ALA N N 121.11 0.058 1 - 213 22 PHE H H 8.75 0.015 1 - 214 22 PHE HA H 4.88 0.008 1 - 215 22 PHE HB2 H 3.36 0.015 2 - 216 22 PHE HB3 H 3.53 0.014 2 - 217 22 PHE HD1 H 7.20 0.016 3 - 218 22 PHE HD2 H 7.20 0.016 3 - 219 22 PHE HE1 H 7.14 0.020 3 - 220 22 PHE HE2 H 7.14 0.020 3 - 221 22 PHE C C 178.21 0.004 1 - 222 22 PHE CA C 58.30 0.192 1 - 223 22 PHE CB C 37.23 0.187 1 - 224 22 PHE CD1 C 131.95 0.033 3 - 225 22 PHE CD2 C 131.95 0.033 3 - 226 22 PHE CE1 C 131.79 0.136 3 - 227 22 PHE CE2 C 131.79 0.136 3 - 228 22 PHE N N 117.90 0.052 1 - 229 23 ALA H H 8.59 0.013 1 - 230 23 ALA HA H 4.22 0.016 1 - 231 23 ALA HB H 1.70 0.009 1 - 232 23 ALA C C 179.54 0.010 1 - 233 23 ALA CA C 54.78 0.133 1 - 234 23 ALA CB C 17.96 0.204 1 - 235 23 ALA N N 121.13 0.035 1 - 236 24 TRP H H 8.79 0.018 1 - 237 24 TRP HA H 4.35 0.011 1 - 238 24 TRP HB2 H 3.53 0.010 2 - 239 24 TRP HB3 H 3.64 0.014 2 - 240 24 TRP HD1 H 7.27 0.009 1 - 241 24 TRP HE1 H 10.36 0.005 1 - 242 24 TRP HE3 H 7.63 0.014 1 - 243 24 TRP HH2 H 7.32 0.006 1 - 244 24 TRP HZ2 H 7.62 0.005 1 - 245 24 TRP HZ3 H 7.17 0.004 1 - 246 24 TRP C C 179.97 0.008 1 - 247 24 TRP CA C 60.51 0.157 1 - 248 24 TRP CB C 29.29 0.156 1 - 249 24 TRP CD1 C 125.97 0.045 1 - 250 24 TRP CE3 C 119.68 0.072 1 - 251 24 TRP CH2 C 124.32 0.062 1 - 252 24 TRP CZ2 C 114.56 0.029 1 - 253 24 TRP CZ3 C 121.29 0.031 1 - 254 24 TRP N N 118.44 0.071 1 - 255 24 TRP NE1 N 128.92 0.041 1 - 256 25 ALA H H 8.76 0.009 1 - 257 25 ALA HA H 4.07 0.015 1 - 258 25 ALA HB H 1.89 0.008 1 - 259 25 ALA C C 179.23 0.014 1 - 260 25 ALA CA C 54.53 0.116 1 - 261 25 ALA CB C 18.86 0.173 1 - 262 25 ALA N N 120.75 0.059 1 - 263 26 GLY H H 7.82 0.013 1 - 264 26 GLY HA2 H 3.03 0.005 2 - 265 26 GLY HA3 H 3.16 0.004 2 - 266 26 GLY C C 175.59 0.000 1 - 267 26 GLY CA C 44.71 0.010 1 - 268 26 GLY N N 103.54 0.059 1 - 269 27 ARG H H 7.37 0.013 1 - 270 27 ARG HA H 4.04 0.009 1 - 271 27 ARG HB2 H 1.77 0.007 2 - 272 27 ARG HB3 H 1.90 0.013 2 - 273 27 ARG HD2 H 3.06 0.021 2 - 274 27 ARG HD3 H 3.17 0.000 2 - 275 27 ARG HG2 H 1.47 0.026 2 - 276 27 ARG HG3 H 1.64 0.000 2 - 277 27 ARG C C 176.30 0.039 1 - 278 27 ARG CA C 58.98 0.062 1 - 279 27 ARG CB C 29.14 0.261 1 - 280 27 ARG N N 120.57 0.062 1 - 281 28 ASP H H 7.92 0.016 1 - 282 28 ASP HA H 4.95 0.005 1 - 283 28 ASP HB2 H 2.53 0.021 2 - 284 28 ASP HB3 H 2.83 0.016 2 - 285 28 ASP C C 176.11 0.001 1 - 286 28 ASP CA C 53.06 0.081 1 - 287 28 ASP CB C 40.83 0.120 1 - 288 28 ASP N N 117.74 0.050 1 - 289 29 ALA H H 7.32 0.008 1 - 290 29 ALA HA H 4.34 0.006 1 - 291 29 ALA HB H 1.48 0.015 1 - 292 29 ALA C C 178.79 0.004 1 - 293 29 ALA CA C 52.44 0.057 1 - 294 29 ALA CB C 19.79 0.193 1 - 295 29 ALA N N 122.93 0.049 1 - 296 30 GLY H H 8.87 0.011 1 - 297 30 GLY HA2 H 4.14 0.022 2 - 298 30 GLY HA3 H 4.15 0.023 2 - 299 30 GLY C C 175.22 0.000 1 - 300 30 GLY CA C 44.32 0.100 1 - 301 30 GLY N N 109.30 0.063 1 - 302 31 SER H H 8.75 0.006 1 - 303 31 SER HA H 4.71 0.007 1 - 304 31 SER N N 115.28 0.018 1 - 305 32 GLY H H 9.10 0.005 1 - 306 32 GLY C C 175.59 0.000 1 - 307 32 GLY CA C 46.24 0.000 1 - 308 32 GLY N N 110.55 0.027 1 - 309 33 GLU H H 8.20 0.014 1 - 310 33 GLU HB2 H 1.91 0.009 2 - 311 33 GLU HB3 H 2.09 0.002 2 - 312 33 GLU HG2 H 2.50 0.009 1 - 313 33 GLU HG3 H 2.50 0.009 1 - 314 33 GLU C C 178.64 0.006 1 - 315 33 GLU CA C 57.23 0.026 1 - 316 33 GLU CB C 30.71 0.001 1 - 317 33 GLU N N 118.83 0.093 1 - 318 34 ARG H H 8.35 0.009 1 - 319 34 ARG HA H 4.77 0.020 1 - 320 34 ARG C C 177.98 0.014 1 - 321 34 ARG CA C 60.66 0.001 1 - 322 34 ARG CB C 29.60 0.023 1 - 323 34 ARG N N 120.84 0.037 1 - 324 35 ARG H H 8.49 0.012 1 - 325 35 ARG HA H 4.25 0.011 1 - 326 35 ARG C C 178.66 0.011 1 - 327 35 ARG CA C 58.82 0.144 1 - 328 35 ARG CB C 29.03 0.102 1 - 329 35 ARG N N 115.65 0.066 1 - 330 36 TYR H H 7.72 0.007 1 - 331 36 TYR HA H 4.10 0.024 1 - 332 36 TYR HB2 H 2.91 0.017 2 - 333 36 TYR HB3 H 2.99 0.026 2 - 334 36 TYR HD1 H 6.69 0.018 3 - 335 36 TYR HD2 H 6.69 0.018 3 - 336 36 TYR HE1 H 6.63 0.015 3 - 337 36 TYR HE2 H 6.63 0.015 3 - 338 36 TYR C C 177.84 0.002 1 - 339 36 TYR CA C 62.04 0.164 1 - 340 36 TYR CB C 37.44 0.178 1 - 341 36 TYR CD1 C 132.01 0.076 3 - 342 36 TYR CD2 C 132.01 0.076 3 - 343 36 TYR CE1 C 118.32 0.031 3 - 344 36 TYR CE2 C 118.32 0.031 3 - 345 36 TYR N N 118.71 0.052 1 - 346 37 TYR H H 7.38 0.014 1 - 347 37 TYR HA H 4.30 0.013 1 - 348 37 TYR HB2 H 3.16 0.005 2 - 349 37 TYR HB3 H 3.27 0.012 2 - 350 37 TYR HD1 H 7.36 0.013 3 - 351 37 TYR HD2 H 7.36 0.013 3 - 352 37 TYR HE1 H 6.87 0.009 3 - 353 37 TYR HE2 H 6.87 0.009 3 - 354 37 TYR C C 178.50 0.015 1 - 355 37 TYR CA C 62.65 0.143 1 - 356 37 TYR CB C 38.40 0.259 1 - 357 37 TYR CD1 C 132.43 0.090 3 - 358 37 TYR CD2 C 132.43 0.090 3 - 359 37 TYR CE1 C 118.24 0.168 3 - 360 37 TYR CE2 C 118.24 0.168 3 - 361 37 TYR N N 116.72 0.088 1 - 362 38 VAL H H 8.80 0.012 1 - 363 38 VAL HA H 3.78 0.014 1 - 364 38 VAL HB H 2.31 0.010 1 - 365 38 VAL HG1 H 1.17 0.011 2 - 366 38 VAL HG2 H 1.29 0.009 2 - 367 38 VAL C C 177.68 0.023 1 - 368 38 VAL CA C 66.71 0.114 1 - 369 38 VAL CB C 31.32 0.193 1 - 370 38 VAL CG1 C 21.72 0.207 2 - 371 38 VAL CG2 C 23.21 0.106 2 - 372 38 VAL N N 117.62 0.052 1 - 373 39 THR H H 7.73 0.011 1 - 374 39 THR HA H 4.04 0.016 1 - 375 39 THR HB H 4.75 0.023 1 - 376 39 THR HG2 H 1.75 0.016 1 - 377 39 THR C C 176.10 0.000 1 - 378 39 THR CA C 68.86 0.150 1 - 379 39 THR CB C 67.81 0.110 1 - 380 39 THR CG2 C 23.92 0.076 1 - 381 39 THR N N 116.08 0.071 1 - 382 40 LEU H H 7.53 0.012 1 - 383 40 LEU HA H 4.15 0.013 1 - 384 40 LEU HB2 H 1.01 0.011 2 - 385 40 LEU HB3 H 2.07 0.009 2 - 386 40 LEU HD1 H 0.41 0.015 2 - 387 40 LEU HD2 H 0.52 0.011 2 - 388 40 LEU HG H 2.08 0.005 1 - 389 40 LEU C C 178.88 0.017 1 - 390 40 LEU CA C 58.34 0.114 1 - 391 40 LEU CB C 40.51 0.310 1 - 392 40 LEU CD1 C 21.83 0.097 2 - 393 40 LEU CD2 C 25.27 0.157 2 - 394 40 LEU CG C 25.75 0.044 1 - 395 40 LEU N N 118.94 0.101 1 - 396 41 VAL H H 8.32 0.012 1 - 397 41 VAL HA H 4.08 0.017 1 - 398 41 VAL HB H 2.59 0.015 1 - 399 41 VAL HG1 H 1.16 0.015 2 - 400 41 VAL HG2 H 1.46 0.013 2 - 401 41 VAL C C 178.45 0.023 1 - 402 41 VAL CA C 66.73 0.085 1 - 403 41 VAL CB C 31.20 0.223 1 - 404 41 VAL CG1 C 21.57 0.114 2 - 405 41 VAL CG2 C 23.90 0.051 2 - 406 41 VAL N N 118.09 0.080 1 - 407 42 GLY H H 8.57 0.013 1 - 408 42 GLY HA2 H 3.68 0.014 2 - 409 42 GLY HA3 H 3.88 0.000 2 - 410 42 GLY C C 174.06 0.038 1 - 411 42 GLY CA C 47.58 0.159 1 - 412 42 GLY N N 106.45 0.054 1 - 413 43 ILE H H 8.30 0.017 1 - 414 43 ILE HA H 3.67 0.020 1 - 415 43 ILE HB H 2.05 0.015 1 - 416 43 ILE HD1 H 0.85 0.010 1 - 417 43 ILE HG2 H 1.00 0.024 1 - 418 43 ILE C C 176.31 0.036 1 - 419 43 ILE CA C 65.95 0.192 1 - 420 43 ILE CB C 37.96 0.111 1 - 421 43 ILE CD1 C 14.55 0.102 1 - 422 43 ILE CG2 C 16.73 0.195 1 - 423 43 ILE N N 120.23 0.081 1 - 424 44 SER H H 8.00 0.010 1 - 425 44 SER HA H 4.63 0.013 1 - 426 44 SER C C 177.15 0.000 1 - 427 44 SER CA C 61.33 0.154 1 - 428 44 SER CB C 63.55 0.013 1 - 429 44 SER N N 109.64 0.071 1 - 430 45 GLY H H 9.07 0.007 1 - 431 45 GLY HA2 H 3.80 0.017 2 - 432 45 GLY HA3 H 4.02 0.027 2 - 433 45 GLY C C 176.07 0.028 1 - 434 45 GLY CA C 47.46 0.122 1 - 435 45 GLY N N 114.47 0.045 1 - 436 46 ILE H H 8.23 0.011 1 - 437 46 ILE HA H 3.63 0.015 1 - 438 46 ILE HB H 2.02 0.026 1 - 439 46 ILE HD1 H 0.89 0.015 1 - 440 46 ILE HG12 H 1.73 0.039 2 - 441 46 ILE HG13 H 2.06 0.014 2 - 442 46 ILE HG2 H 0.94 0.010 1 - 443 46 ILE C C 177.77 0.019 1 - 444 46 ILE CA C 65.76 0.133 1 - 445 46 ILE CB C 36.47 0.342 1 - 446 46 ILE CD1 C 12.76 0.069 1 - 447 46 ILE CG1 C 30.63 0.170 1 - 448 46 ILE CG2 C 17.44 0.108 1 - 449 46 ILE N N 120.43 0.081 1 - 450 47 ALA H H 6.90 0.010 1 - 451 47 ALA HA H 4.63 0.013 1 - 452 47 ALA HB H 1.99 0.011 1 - 453 47 ALA C C 180.41 0.010 1 - 454 47 ALA CA C 55.16 0.156 1 - 455 47 ALA CB C 18.69 0.194 1 - 456 47 ALA N N 120.72 0.069 1 - 457 48 ALA H H 8.64 0.016 1 - 458 48 ALA HA H 4.24 0.015 1 - 459 48 ALA HB H 1.69 0.021 1 - 460 48 ALA C C 179.61 0.012 1 - 461 48 ALA CA C 56.04 0.040 1 - 462 48 ALA CB C 17.54 0.158 1 - 463 48 ALA N N 119.88 0.084 1 - 464 49 VAL H H 7.69 0.013 1 - 465 49 VAL HA H 3.61 0.013 1 - 466 49 VAL HB H 2.43 0.016 1 - 467 49 VAL HG1 H 0.99 0.014 2 - 468 49 VAL HG2 H 1.21 0.016 2 - 469 49 VAL C C 177.42 0.000 1 - 470 49 VAL CA C 66.73 0.152 1 - 471 49 VAL CB C 31.13 0.239 1 - 472 49 VAL CG1 C 21.70 0.099 2 - 473 49 VAL CG2 C 22.78 0.082 2 - 474 49 VAL N N 115.41 0.050 1 - 475 50 ALA H H 8.55 0.008 1 - 476 50 ALA HA H 3.80 0.010 1 - 477 50 ALA HB H 1.45 0.010 1 - 478 50 ALA C C 179.81 0.024 1 - 479 50 ALA CA C 56.08 0.125 1 - 480 50 ALA CB C 18.86 0.238 1 - 481 50 ALA N N 122.27 0.063 1 - 482 51 TYR H H 8.96 0.009 1 - 483 51 TYR HA H 3.88 0.019 1 - 484 51 TYR HB2 H 2.95 0.015 2 - 485 51 TYR HB3 H 3.49 0.017 2 - 486 51 TYR HD1 H 7.59 0.019 3 - 487 51 TYR HD2 H 7.59 0.019 3 - 488 51 TYR HE1 H 7.15 0.009 3 - 489 51 TYR HE2 H 7.15 0.009 3 - 490 51 TYR C C 178.25 0.019 1 - 491 51 TYR CA C 64.76 0.195 1 - 492 51 TYR CB C 36.79 0.183 1 - 493 51 TYR CD1 C 132.47 0.091 3 - 494 51 TYR CD2 C 132.47 0.091 3 - 495 51 TYR CE1 C 118.10 0.164 3 - 496 51 TYR CE2 C 118.10 0.164 3 - 497 51 TYR N N 115.27 0.048 1 - 498 52 ALA H H 8.32 0.009 1 - 499 52 ALA HA H 3.61 0.011 1 - 500 52 ALA HB H 1.60 0.013 1 - 501 52 ALA C C 178.77 0.037 1 - 502 52 ALA CA C 54.88 0.135 1 - 503 52 ALA CB C 17.88 0.219 1 - 504 52 ALA N N 121.41 0.055 1 - 505 53 VAL H H 8.42 0.011 1 - 506 53 VAL HA H 3.68 0.021 1 - 507 53 VAL HB H 2.31 0.011 1 - 508 53 VAL HG1 H 0.99 0.013 2 - 509 53 VAL HG2 H 1.13 0.016 2 - 510 53 VAL C C 178.84 0.000 1 - 511 53 VAL CA C 66.59 0.174 1 - 512 53 VAL CB C 30.88 0.424 1 - 513 53 VAL CG1 C 22.44 0.214 2 - 514 53 VAL CG2 C 22.78 0.130 2 - 515 53 VAL N N 113.40 0.043 1 - 516 54 MET H H 7.68 0.010 1 - 517 54 MET HA H 4.39 0.015 1 - 518 54 MET HE H 1.27 0.007 1 - 519 54 MET C C 180.75 0.030 1 - 520 54 MET CA C 60.48 0.137 1 - 521 54 MET CB C 29.95 0.053 1 - 522 54 MET CE C 15.32 0.093 1 - 523 54 MET N N 118.60 0.040 1 - 524 55 ALA H H 8.43 0.013 1 - 525 55 ALA HA H 4.08 0.010 1 - 526 55 ALA HB H 0.20 0.016 1 - 527 55 ALA C C 178.72 0.008 1 - 528 55 ALA CA C 55.29 0.104 1 - 529 55 ALA CB C 14.90 0.141 1 - 530 55 ALA N N 124.45 0.067 1 - 531 56 LEU H H 7.42 0.009 1 - 532 56 LEU HA H 4.40 0.014 1 - 533 56 LEU HB2 H 1.85 0.018 2 - 534 56 LEU HB3 H 2.07 0.017 2 - 535 56 LEU HD1 H 1.06 0.021 2 - 536 56 LEU HD2 H 1.29 0.007 2 - 537 56 LEU HG H 2.16 0.015 1 - 538 56 LEU C C 177.53 0.050 1 - 539 56 LEU CA C 54.75 0.154 1 - 540 56 LEU CB C 41.80 0.352 1 - 541 56 LEU CD1 C 25.75 0.115 2 - 542 56 LEU CD2 C 23.31 0.108 2 - 543 56 LEU CG C 26.30 0.044 1 - 544 56 LEU N N 115.68 0.062 1 - 545 57 GLY H H 8.18 0.009 1 - 546 57 GLY HA2 H 3.77 0.007 1 - 547 57 GLY HA3 H 3.77 0.007 1 - 548 57 GLY C C 174.18 0.000 1 - 549 57 GLY CA C 44.30 0.082 1 - 550 57 GLY N N 106.88 0.091 1 - 551 58 VAL H H 7.78 0.019 1 - 552 58 VAL HA H 3.99 0.011 1 - 553 58 VAL HB H 2.06 0.008 1 - 554 58 VAL HG1 H 0.92 0.024 2 - 555 58 VAL HG2 H 0.95 0.019 2 - 556 58 VAL C C 175.87 0.032 1 - 557 58 VAL CA C 62.31 0.086 1 - 558 58 VAL CB C 31.45 0.217 1 - 559 58 VAL CG1 C 21.16 0.197 2 - 560 58 VAL CG2 C 21.54 0.061 2 - 561 58 VAL N N 122.52 0.117 1 - 562 59 GLY H H 8.93 0.007 1 - 563 59 GLY HA2 H 3.70 0.021 1 - 564 59 GLY HA3 H 3.70 0.021 1 - 565 59 GLY C C 173.99 0.028 1 - 566 59 GLY CA C 45.87 0.021 1 - 567 59 GLY N N 111.82 0.069 1 - 568 60 TRP H H 8.52 0.012 1 - 569 60 TRP HA H 5.17 0.019 1 - 570 60 TRP HB2 H 3.04 0.009 2 - 571 60 TRP HB3 H 3.66 0.017 2 - 572 60 TRP HD1 H 7.15 0.009 1 - 573 60 TRP HE1 H 10.29 0.009 1 - 574 60 TRP HE3 H 7.86 0.005 1 - 575 60 TRP HH2 H 7.53 0.017 1 - 576 60 TRP HZ2 H 7.74 0.010 1 - 577 60 TRP HZ3 H 7.50 0.023 1 - 578 60 TRP C C 176.20 0.051 1 - 579 60 TRP CA C 54.88 0.058 1 - 580 60 TRP CB C 26.93 0.095 1 - 581 60 TRP CD1 C 122.98 0.065 1 - 582 60 TRP CE3 C 120.91 0.032 1 - 583 60 TRP CH2 C 125.05 0.085 1 - 584 60 TRP CZ2 C 113.67 0.113 1 - 585 60 TRP CZ3 C 122.00 0.060 1 - 586 60 TRP N N 122.46 0.050 1 - 587 60 TRP NE1 N 126.79 0.063 1 - 588 61 VAL H H 9.17 0.012 1 - 589 61 VAL HA H 4.78 0.012 1 - 590 61 VAL HB H 2.20 0.003 1 - 591 61 VAL HG1 H 1.04 0.021 2 - 592 61 VAL HG2 H 1.10 0.018 2 - 593 61 VAL C C 173.80 0.000 1 - 594 61 VAL CA C 59.77 0.019 1 - 595 61 VAL CB C 34.47 0.288 1 - 596 61 VAL CG1 C 20.83 0.222 2 - 597 61 VAL CG2 C 22.05 0.073 2 - 598 61 VAL N N 126.59 0.044 1 - 599 62 PRO HA H 5.13 0.010 1 - 600 62 PRO HB2 H 2.14 0.016 2 - 601 62 PRO HB3 H 2.36 0.014 2 - 602 62 PRO C C 177.27 0.000 1 - 603 62 PRO CA C 62.13 0.102 1 - 604 62 PRO CB C 31.29 0.110 1 - 605 63 VAL H H 8.63 0.015 1 - 606 63 VAL HA H 4.07 0.020 1 - 607 63 VAL HB H 1.88 0.017 1 - 608 63 VAL HG1 H 0.83 0.011 2 - 609 63 VAL HG2 H 1.03 0.012 2 - 610 63 VAL C C 174.96 0.020 1 - 611 63 VAL CA C 62.10 0.089 1 - 612 63 VAL CB C 34.36 0.083 1 - 613 63 VAL CG1 C 20.48 0.067 2 - 614 63 VAL CG2 C 21.29 0.096 2 - 615 63 VAL N N 126.09 0.070 1 - 616 64 ALA H H 8.92 0.013 1 - 617 64 ALA HA H 4.02 0.022 1 - 618 64 ALA HB H 1.65 0.011 1 - 619 64 ALA C C 177.38 0.012 1 - 620 64 ALA CA C 54.17 0.160 1 - 621 64 ALA CB C 17.24 0.201 1 - 622 64 ALA N N 128.15 0.040 1 - 623 65 GLU H H 8.60 0.013 1 - 624 65 GLU HA H 4.55 0.001 1 - 625 65 GLU HB2 H 2.42 0.022 1 - 626 65 GLU HB3 H 2.42 0.022 1 - 627 65 GLU HG2 H 2.22 0.008 1 - 628 65 GLU HG3 H 2.22 0.008 1 - 629 65 GLU C C 176.18 0.004 1 - 630 65 GLU CA C 56.94 0.151 1 - 631 65 GLU CB C 28.16 0.054 1 - 632 65 GLU N N 120.08 0.081 1 - 633 66 ARG H H 8.69 0.015 1 - 634 66 ARG HA H 4.97 0.011 1 - 635 66 ARG HD2 H 3.16 0.023 2 - 636 66 ARG HD3 H 3.19 0.025 2 - 637 66 ARG C C 175.32 0.028 1 - 638 66 ARG CA C 54.35 0.005 1 - 639 66 ARG CB C 31.87 0.016 1 - 640 66 ARG N N 121.14 0.070 1 - 641 67 THR H H 8.13 0.008 1 - 642 67 THR HA H 4.53 0.017 1 - 643 67 THR HB H 3.56 0.010 1 - 644 67 THR HG2 H 0.61 0.013 1 - 645 67 THR C C 173.55 0.039 1 - 646 67 THR CA C 62.48 0.139 1 - 647 67 THR CB C 69.75 0.173 1 - 648 67 THR CG2 C 21.72 0.123 1 - 649 67 THR N N 117.96 0.061 1 - 650 68 VAL H H 9.30 0.011 1 - 651 68 VAL HA H 4.05 0.016 1 - 652 68 VAL HB H 2.18 0.019 1 - 653 68 VAL HG1 H 1.04 0.022 2 - 654 68 VAL HG2 H 1.02 0.023 2 - 655 68 VAL C C 174.74 0.001 1 - 656 68 VAL CA C 60.85 0.127 1 - 657 68 VAL CB C 32.71 0.121 1 - 658 68 VAL CG1 C 21.31 0.075 2 - 659 68 VAL CG2 C 21.73 0.164 2 - 660 68 VAL N N 128.20 0.057 1 - 661 69 PHE H H 8.12 0.010 1 - 662 69 PHE HA H 5.10 0.021 1 - 663 69 PHE HB2 H 2.77 0.012 2 - 664 69 PHE HB3 H 3.21 0.014 2 - 665 69 PHE HD1 H 6.73 0.015 3 - 666 69 PHE HD2 H 6.73 0.015 3 - 667 69 PHE HE1 H 6.33 0.010 3 - 668 69 PHE HE2 H 6.33 0.010 3 - 669 69 PHE HZ H 6.69 0.014 1 - 670 69 PHE C C 175.26 0.034 1 - 671 69 PHE CA C 55.39 0.180 1 - 672 69 PHE CB C 38.18 0.196 1 - 673 69 PHE CD1 C 131.11 0.185 3 - 674 69 PHE CD2 C 131.11 0.185 3 - 675 69 PHE CE1 C 130.70 0.066 3 - 676 69 PHE CE2 C 130.70 0.066 3 - 677 69 PHE CZ C 128.35 0.022 1 - 678 69 PHE N N 126.57 0.096 1 - 679 70 VAL H H 8.76 0.011 1 - 680 70 VAL HA H 3.95 0.016 1 - 681 70 VAL HB H 2.55 0.021 1 - 682 70 VAL HG1 H 1.16 0.023 2 - 683 70 VAL HG2 H 1.41 0.015 2 - 684 70 VAL CA C 68.48 0.101 1 - 685 70 VAL CB C 30.24 0.371 1 - 686 70 VAL CG1 C 21.77 0.126 2 - 687 70 VAL CG2 C 24.27 0.105 2 - 688 70 VAL N N 123.50 0.049 1 - 689 71 PRO C C 175.02 0.000 1 - 690 71 PRO CA C 65.86 0.000 1 - 691 72 ARG H H 6.55 0.008 1 - 692 72 ARG HA H 3.77 0.013 1 - 693 72 ARG HG2 H 1.81 0.023 1 - 694 72 ARG HG3 H 1.81 0.023 1 - 695 72 ARG C C 174.94 0.000 1 - 696 72 ARG CA C 57.35 0.092 1 - 697 72 ARG CB C 29.40 0.057 1 - 698 72 ARG N N 116.47 0.054 1 - 699 73 TYR H H 6.36 0.009 1 - 700 73 TYR HA H 3.96 0.013 1 - 701 73 TYR HB2 H 2.48 0.022 2 - 702 73 TYR HB3 H 3.54 0.016 2 - 703 73 TYR HD1 H 7.06 0.016 3 - 704 73 TYR HD2 H 7.06 0.016 3 - 705 73 TYR HE1 H 6.83 0.008 3 - 706 73 TYR HE2 H 6.83 0.008 3 - 707 73 TYR C C 177.81 0.000 1 - 708 73 TYR CA C 60.66 0.077 1 - 709 73 TYR CB C 37.47 0.301 1 - 710 73 TYR CD1 C 132.59 0.054 3 - 711 73 TYR CD2 C 132.59 0.054 3 - 712 73 TYR CE1 C 117.74 0.028 3 - 713 73 TYR CE2 C 117.74 0.028 3 - 714 73 TYR N N 112.53 0.050 1 - 715 74 ILE H H 7.20 0.018 1 - 716 74 ILE HA H 3.52 0.011 1 - 717 74 ILE HB H 1.82 0.014 1 - 718 74 ILE HD1 H 0.70 0.006 1 - 719 74 ILE HG12 H 1.21 0.021 2 - 720 74 ILE HG13 H 1.43 0.012 2 - 721 74 ILE HG2 H 0.88 0.010 1 - 722 74 ILE C C 176.13 0.027 1 - 723 74 ILE CA C 64.11 0.125 1 - 724 74 ILE CB C 35.99 0.310 1 - 725 74 ILE CD1 C 11.40 0.056 1 - 726 74 ILE CG1 C 27.84 0.211 1 - 727 74 ILE CG2 C 17.26 0.100 1 - 728 74 ILE N N 117.70 0.066 1 - 729 75 ASP H H 7.75 0.013 1 - 730 75 ASP HA H 3.96 0.016 1 - 731 75 ASP HB2 H 2.49 0.011 2 - 732 75 ASP HB3 H 3.21 0.018 2 - 733 75 ASP C C 178.13 0.024 1 - 734 75 ASP CA C 57.05 0.043 1 - 735 75 ASP CB C 39.68 0.286 1 - 736 75 ASP N N 117.26 0.070 1 - 737 76 TRP H H 8.13 0.013 1 - 738 76 TRP HA H 4.41 0.020 1 - 739 76 TRP HD1 H 7.06 0.017 1 - 740 76 TRP HE1 H 9.80 0.005 1 - 741 76 TRP HH2 H 7.42 0.015 1 - 742 76 TRP HZ2 H 7.78 0.004 1 - 743 76 TRP C C 180.87 0.012 1 - 744 76 TRP CA C 58.54 0.126 1 - 745 76 TRP CB C 28.60 0.028 1 - 746 76 TRP CH2 C 122.58 0.061 1 - 747 76 TRP CZ2 C 114.55 0.071 1 - 748 76 TRP N N 115.21 0.072 1 - 749 76 TRP NE1 N 126.92 0.042 1 - 750 77 ILE H H 8.47 0.011 1 - 751 77 ILE HA H 3.66 0.016 1 - 752 77 ILE HB H 2.05 0.010 1 - 753 77 ILE HD1 H 0.87 0.009 1 - 754 77 ILE HG12 H 1.10 0.019 2 - 755 77 ILE HG13 H 2.05 0.014 2 - 756 77 ILE HG2 H 0.99 0.010 1 - 757 77 ILE C C 174.26 0.062 1 - 758 77 ILE CA C 65.74 0.397 1 - 759 77 ILE CB C 37.89 0.135 1 - 760 77 ILE CD1 C 14.40 0.065 1 - 761 77 ILE CG1 C 31.68 0.204 1 - 762 77 ILE CG2 C 16.62 0.165 1 - 763 77 ILE N N 119.98 0.060 1 - 764 78 LEU H H 7.70 0.015 1 - 765 78 LEU HA H 4.52 0.011 1 - 766 78 LEU HB2 H 1.48 0.013 2 - 767 78 LEU HB3 H 2.31 0.024 2 - 768 78 LEU HD1 H 0.88 0.012 2 - 769 78 LEU HD2 H 0.88 0.011 2 - 770 78 LEU HG H 2.14 0.014 1 - 771 78 LEU C C 178.01 0.005 1 - 772 78 LEU CA C 56.18 0.064 1 - 773 78 LEU CB C 43.72 0.231 1 - 774 78 LEU CD1 C 25.79 0.112 2 - 775 78 LEU CD2 C 22.29 0.088 2 - 776 78 LEU CG C 25.75 0.044 1 - 777 78 LEU N N 115.68 0.112 1 - 778 79 THR H H 9.96 0.013 1 - 779 79 THR HA H 4.37 0.018 1 - 780 79 THR HB H 4.20 0.023 1 - 781 79 THR HG2 H 1.71 0.009 1 - 782 79 THR C C 179.27 0.000 1 - 783 79 THR CA C 65.24 0.214 1 - 784 79 THR CB C 70.30 0.184 1 - 785 79 THR CG2 C 23.82 0.122 1 - 786 79 THR N N 107.38 0.107 1 - 787 80 THR H H 8.33 0.016 1 - 788 80 THR HA H 4.38 0.017 1 - 789 80 THR HG2 H 0.45 0.008 1 - 790 80 THR CA C 67.96 0.034 1 - 791 80 THR CG2 C 20.78 0.141 1 - 792 80 THR N N 117.29 0.082 1 - 793 81 PRO HA H 4.48 0.016 1 - 794 81 PRO HD2 H 3.70 0.017 1 - 795 81 PRO HD3 H 3.70 0.017 1 - 796 81 PRO C C 178.95 0.000 1 - 797 81 PRO CA C 66.04 0.001 1 - 798 81 PRO CB C 30.21 0.000 1 - 799 82 LEU H H 6.92 0.010 1 - 800 82 LEU HA H 4.44 0.017 1 - 801 82 LEU HD1 H 1.02 0.025 2 - 802 82 LEU HD2 H 1.07 0.025 2 - 803 82 LEU HG H 2.30 0.023 1 - 804 82 LEU C C 179.34 0.029 1 - 805 82 LEU CA C 57.52 0.109 1 - 806 82 LEU CB C 41.01 0.168 1 - 807 82 LEU CD1 C 22.86 0.079 2 - 808 82 LEU CD2 C 25.50 0.115 2 - 809 82 LEU CG C 26.70 0.223 1 - 810 82 LEU N N 117.42 0.070 1 - 811 83 ILE H H 7.95 0.013 1 - 812 83 ILE HA H 4.38 0.008 1 - 813 83 ILE HD1 H 1.13 0.013 1 - 814 83 ILE HG2 H 0.86 0.004 1 - 815 83 ILE C C 178.52 0.007 1 - 816 83 ILE CA C 66.09 0.218 1 - 817 83 ILE CB C 37.25 0.017 1 - 818 83 ILE CD1 C 14.37 0.118 1 - 819 83 ILE CG1 C 29.87 0.000 1 - 820 83 ILE CG2 C 17.46 0.097 1 - 821 83 ILE N N 122.37 0.086 1 - 822 84 VAL H H 8.29 0.011 1 - 823 84 VAL HA H 3.78 0.013 1 - 824 84 VAL HB H 2.35 0.010 1 - 825 84 VAL HG1 H 1.07 0.024 2 - 826 84 VAL HG2 H 1.29 0.012 2 - 827 84 VAL C C 178.42 0.000 1 - 828 84 VAL CA C 67.29 0.077 1 - 829 84 VAL CB C 31.01 0.253 1 - 830 84 VAL CG1 C 23.18 0.092 2 - 831 84 VAL CG2 C 23.33 0.091 2 - 832 84 VAL N N 118.07 0.065 1 - 833 85 TYR H H 9.15 0.012 1 - 834 85 TYR HA H 4.67 0.014 1 - 835 85 TYR HB2 H 3.37 0.017 2 - 836 85 TYR HB3 H 3.58 0.018 2 - 837 85 TYR HD1 H 6.90 0.008 3 - 838 85 TYR HD2 H 6.90 0.008 3 - 839 85 TYR HE1 H 6.46 0.011 3 - 840 85 TYR HE2 H 6.46 0.011 3 - 841 85 TYR C C 176.43 0.023 1 - 842 85 TYR CA C 60.83 0.079 1 - 843 85 TYR CB C 38.13 0.007 1 - 844 85 TYR CD1 C 132.59 0.041 3 - 845 85 TYR CD2 C 132.59 0.041 3 - 846 85 TYR CE1 C 117.71 0.032 3 - 847 85 TYR CE2 C 117.71 0.032 3 - 848 85 TYR N N 122.24 0.059 1 - 849 86 PHE H H 8.70 0.014 1 - 850 86 PHE HA H 3.93 0.012 1 - 851 86 PHE HB2 H 2.46 0.016 2 - 852 86 PHE HB3 H 3.50 0.020 2 - 853 86 PHE HD1 H 7.36 0.012 3 - 854 86 PHE HD2 H 7.36 0.012 3 - 855 86 PHE HE1 H 7.00 0.013 3 - 856 86 PHE HE2 H 7.00 0.013 3 - 857 86 PHE HZ H 6.67 0.019 1 - 858 86 PHE C C 178.63 0.026 1 - 859 86 PHE CA C 62.19 0.110 1 - 860 86 PHE CB C 39.55 0.203 1 - 861 86 PHE CD1 C 131.28 0.048 3 - 862 86 PHE CD2 C 131.28 0.048 3 - 863 86 PHE CE1 C 128.31 0.116 3 - 864 86 PHE CE2 C 128.31 0.116 3 - 865 86 PHE CZ C 130.94 0.197 1 - 866 86 PHE N N 121.34 0.110 1 - 867 87 LEU H H 8.62 0.015 1 - 868 87 LEU HA H 4.42 0.011 1 - 869 87 LEU HD1 H 1.01 0.017 2 - 870 87 LEU HD2 H 1.05 0.024 2 - 871 87 LEU C C 179.40 0.000 1 - 872 87 LEU CA C 58.60 0.240 1 - 873 87 LEU CB C 41.23 0.001 1 - 874 87 LEU CD1 C 26.20 0.158 2 - 875 87 LEU CD2 C 23.61 0.120 2 - 876 87 LEU N N 116.39 0.068 1 - 877 88 GLY H H 9.49 0.011 1 - 878 88 GLY HA2 H 3.76 0.021 1 - 879 88 GLY HA3 H 3.76 0.021 1 - 880 88 GLY C C 176.34 0.031 1 - 881 88 GLY CA C 47.31 0.061 1 - 882 88 GLY N N 107.89 0.056 1 - 883 89 LEU H H 9.03 0.015 1 - 884 89 LEU HA H 4.26 0.011 1 - 885 89 LEU HB2 H 1.40 0.011 2 - 886 89 LEU HB3 H 1.90 0.011 2 - 887 89 LEU HD1 H 0.63 0.012 2 - 888 89 LEU HD2 H 0.21 0.008 2 - 889 89 LEU HG H 1.26 0.014 1 - 890 89 LEU C C 181.39 0.004 1 - 891 89 LEU CA C 57.41 0.067 1 - 892 89 LEU CB C 41.61 0.271 1 - 893 89 LEU CD1 C 22.28 0.098 2 - 894 89 LEU CD2 C 24.47 0.084 2 - 895 89 LEU CG C 25.56 0.025 1 - 896 89 LEU N N 125.66 0.061 1 - 897 90 LEU H H 7.84 0.009 1 - 898 90 LEU HA H 4.15 0.011 1 - 899 90 LEU HB2 H 1.68 0.021 2 - 900 90 LEU HB3 H 2.47 0.016 2 - 901 90 LEU HD1 H 0.94 0.024 2 - 902 90 LEU HD2 H 1.10 0.023 2 - 903 90 LEU HG H 2.11 0.018 1 - 904 90 LEU C C 178.54 0.003 1 - 905 90 LEU CA C 57.36 0.047 1 - 906 90 LEU CB C 42.66 0.345 1 - 907 90 LEU CD1 C 23.76 0.080 2 - 908 90 LEU CD2 C 27.09 0.121 2 - 909 90 LEU CG C 26.20 0.060 1 - 910 90 LEU N N 119.65 0.070 1 - 911 91 ALA H H 8.24 0.009 1 - 912 91 ALA HA H 3.65 0.009 1 - 913 91 ALA HB H 1.22 0.010 1 - 914 91 ALA C C 177.19 0.007 1 - 915 91 ALA CA C 52.91 0.090 1 - 916 91 ALA CB C 18.84 0.194 1 - 917 91 ALA N N 116.70 0.052 1 - 918 92 GLY H H 7.75 0.013 1 - 919 92 GLY HA2 H 3.91 0.011 1 - 920 92 GLY HA3 H 3.91 0.011 1 - 921 92 GLY C C 175.49 0.012 1 - 922 92 GLY CA C 45.78 0.058 1 - 923 92 GLY N N 105.45 0.058 1 - 924 93 LEU H H 7.44 0.009 1 - 925 93 LEU HA H 4.17 0.013 1 - 926 93 LEU HB2 H 0.79 0.016 2 - 927 93 LEU HB3 H 1.38 0.016 2 - 928 93 LEU HD1 H 0.77 0.013 2 - 929 93 LEU HD2 H 0.77 0.014 2 - 930 93 LEU HG H 1.81 0.009 1 - 931 93 LEU C C 176.86 0.001 1 - 932 93 LEU CA C 55.12 0.048 1 - 933 93 LEU CB C 41.80 0.208 1 - 934 93 LEU CD1 C 24.69 0.098 2 - 935 93 LEU CD2 C 22.48 0.091 2 - 936 93 LEU CG C 26.23 0.002 1 - 937 93 LEU N N 118.17 0.072 1 - 938 94 ASP H H 8.47 0.032 1 - 939 94 ASP HA H 4.93 0.007 1 - 940 94 ASP HB2 H 2.95 0.003 2 - 941 94 ASP HB3 H 3.20 0.010 2 - 942 94 ASP C C 177.49 0.019 1 - 943 94 ASP CA C 52.71 0.174 1 - 944 94 ASP CB C 42.01 0.076 1 - 945 94 ASP N N 120.75 0.077 1 - 946 95 SER H H 8.70 0.013 1 - 947 95 SER HA H 4.41 0.011 1 - 948 95 SER HB2 H 4.14 0.014 1 - 949 95 SER HB3 H 4.14 0.014 1 - 950 95 SER C C 176.81 0.000 1 - 951 95 SER CA C 62.74 0.196 1 - 952 95 SER N N 115.21 0.097 1 - 953 96 ARG H H 8.41 0.011 1 - 954 96 ARG HA H 4.25 0.015 1 - 955 96 ARG HB2 H 1.73 0.015 2 - 956 96 ARG HB3 H 1.87 0.030 2 - 957 96 ARG HD2 H 3.42 0.000 1 - 958 96 ARG HD3 H 3.42 0.000 1 - 959 96 ARG C C 179.10 0.003 1 - 960 96 ARG CA C 59.19 0.060 1 - 961 96 ARG CB C 29.37 0.191 1 - 962 96 ARG N N 122.75 0.039 1 - 963 97 GLU H H 8.35 0.010 1 - 964 97 GLU HA H 4.24 0.015 1 - 965 97 GLU HG2 H 2.52 0.017 2 - 966 97 GLU HG3 H 2.69 0.013 2 - 967 97 GLU C C 179.40 0.009 1 - 968 97 GLU CA C 59.22 0.091 1 - 969 97 GLU CB C 29.52 0.069 1 - 970 97 GLU N N 118.98 0.067 1 - 971 98 PHE H H 8.64 0.009 1 - 972 98 PHE HA H 4.41 0.012 1 - 973 98 PHE HB2 H 3.19 0.011 2 - 974 98 PHE HB3 H 3.37 0.013 2 - 975 98 PHE HD1 H 7.32 0.012 3 - 976 98 PHE HD2 H 7.32 0.012 3 - 977 98 PHE HE1 H 7.54 0.009 3 - 978 98 PHE HE2 H 7.54 0.009 3 - 979 98 PHE HZ H 7.27 0.016 1 - 980 98 PHE C C 178.61 0.003 1 - 981 98 PHE CA C 61.61 0.163 1 - 982 98 PHE CB C 39.13 0.243 1 - 983 98 PHE CD1 C 131.06 0.036 3 - 984 98 PHE CD2 C 131.06 0.036 3 - 985 98 PHE CE1 C 131.38 0.168 3 - 986 98 PHE CE2 C 131.38 0.168 3 - 987 98 PHE CZ C 129.59 0.078 1 - 988 98 PHE N N 118.03 0.076 1 - 989 99 GLY H H 8.33 0.015 1 - 990 99 GLY HA2 H 3.79 0.018 2 - 991 99 GLY HA3 H 4.11 0.020 2 - 992 99 GLY C C 176.63 0.008 1 - 993 99 GLY CA C 47.64 0.194 1 - 994 99 GLY N N 104.78 0.066 1 - 995 100 ILE H H 7.88 0.012 1 - 996 100 ILE HA H 3.76 0.019 1 - 997 100 ILE HB H 1.99 0.018 1 - 998 100 ILE HD1 H 1.08 0.005 1 - 999 100 ILE HG12 H 1.14 0.016 2 - 1000 100 ILE HG13 H 1.97 0.014 2 - 1001 100 ILE HG2 H 0.72 0.011 1 - 1002 100 ILE C C 177.73 0.019 1 - 1003 100 ILE CA C 65.89 0.314 1 - 1004 100 ILE CB C 37.88 0.302 1 - 1005 100 ILE CD1 C 13.28 0.066 1 - 1006 100 ILE CG1 C 29.05 0.145 1 - 1007 100 ILE CG2 C 16.49 0.083 1 - 1008 100 ILE N N 123.12 0.047 1 - 1009 101 VAL H H 7.79 0.012 1 - 1010 101 VAL HA H 3.80 0.020 1 - 1011 101 VAL HB H 2.06 0.016 1 - 1012 101 VAL HG1 H 1.06 0.017 2 - 1013 101 VAL HG2 H 1.08 0.019 2 - 1014 101 VAL C C 178.21 0.002 1 - 1015 101 VAL CA C 66.10 0.060 1 - 1016 101 VAL CB C 31.35 0.284 1 - 1017 101 VAL CG1 C 21.97 0.087 2 - 1018 101 VAL CG2 C 21.59 0.114 2 - 1019 101 VAL N N 116.19 0.047 1 - 1020 102 ILE H H 8.65 0.008 1 - 1021 102 ILE HA H 4.00 0.015 1 - 1022 102 ILE HB H 2.17 0.012 1 - 1023 102 ILE HD1 H 1.03 0.011 1 - 1024 102 ILE HG12 H 1.61 0.011 2 - 1025 102 ILE HG13 H 1.78 0.015 2 - 1026 102 ILE HG2 H 1.03 0.012 1 - 1027 102 ILE C C 179.95 0.016 1 - 1028 102 ILE CA C 63.79 0.122 1 - 1029 102 ILE CB C 36.16 0.243 1 - 1030 102 ILE CD1 C 12.05 0.048 1 - 1031 102 ILE CG1 C 29.46 0.150 1 - 1032 102 ILE CG2 C 17.59 0.064 1 - 1033 102 ILE N N 120.08 0.072 1 - 1034 103 THR H H 8.12 0.007 1 - 1035 103 THR HA H 3.91 0.014 1 - 1036 103 THR HB H 4.50 0.007 1 - 1037 103 THR HG2 H 1.23 0.007 1 - 1038 103 THR C C 176.33 0.018 1 - 1039 103 THR CA C 69.01 0.152 1 - 1040 103 THR CB C 66.79 0.071 1 - 1041 103 THR CG2 C 21.32 0.062 1 - 1042 103 THR N N 122.32 0.050 1 - 1043 104 LEU H H 8.39 0.015 1 - 1044 104 LEU HA H 4.00 0.016 1 - 1045 104 LEU HB2 H 1.65 0.017 1 - 1046 104 LEU HD1 H 0.97 0.031 2 - 1047 104 LEU HD2 H 1.05 0.024 2 - 1048 104 LEU C C 178.39 0.015 1 - 1049 104 LEU CA C 58.72 0.031 1 - 1050 104 LEU CB C 42.14 0.409 1 - 1051 104 LEU CD1 C 25.37 0.098 2 - 1052 104 LEU CD2 C 22.65 0.045 2 - 1053 104 LEU N N 120.63 0.076 1 - 1054 105 ASN H H 8.22 0.010 1 - 1055 105 ASN HA H 4.28 0.021 1 - 1056 105 ASN HB2 H 2.75 0.015 2 - 1057 105 ASN HB3 H 2.96 0.004 2 - 1058 105 ASN HD21 H 5.92 0.006 1 - 1059 105 ASN HD22 H 7.61 0.006 1 - 1060 105 ASN C C 176.82 0.002 1 - 1061 105 ASN CA C 58.63 0.131 1 - 1062 105 ASN CB C 41.33 0.036 1 - 1063 105 ASN N N 115.15 0.067 1 - 1064 105 ASN ND2 N 106.22 0.091 1 - 1065 106 THR H H 8.26 0.016 1 - 1066 106 THR HA H 4.28 0.018 1 - 1067 106 THR HB H 4.50 0.008 1 - 1068 106 THR HG2 H 1.32 0.015 1 - 1069 106 THR C C 176.42 0.000 1 - 1070 106 THR CA C 66.79 0.165 1 - 1071 106 THR CB C 67.99 0.095 1 - 1072 106 THR CG2 C 20.86 0.081 1 - 1073 106 THR N N 114.46 0.063 1 - 1074 107 VAL H H 8.34 0.020 1 - 1075 107 VAL HA H 3.53 0.011 1 - 1076 107 VAL HB H 2.40 0.022 1 - 1077 107 VAL HG1 H 0.93 0.023 2 - 1078 107 VAL HG2 H 1.15 0.012 2 - 1079 107 VAL C C 177.00 0.001 1 - 1080 107 VAL CA C 67.90 0.110 1 - 1081 107 VAL CB C 30.40 0.285 1 - 1082 107 VAL CG1 C 21.67 0.118 2 - 1083 107 VAL CG2 C 23.10 0.110 2 - 1084 107 VAL N N 121.03 0.106 1 - 1085 108 VAL H H 7.76 0.009 1 - 1086 108 VAL HA H 3.45 0.015 1 - 1087 108 VAL HB H 2.70 0.012 1 - 1088 108 VAL HG1 H 0.74 0.020 2 - 1089 108 VAL HG2 H 1.50 0.015 2 - 1090 108 VAL C C 177.68 0.001 1 - 1091 108 VAL CA C 67.68 0.150 1 - 1092 108 VAL CB C 31.33 0.057 1 - 1093 108 VAL CG1 C 22.41 0.094 2 - 1094 108 VAL CG2 C 22.25 0.108 2 - 1095 108 VAL N N 117.92 0.078 1 - 1096 109 MET H H 7.57 0.017 1 - 1097 109 MET HA H 4.57 0.015 1 - 1098 109 MET HE H 1.46 0.010 1 - 1099 109 MET C C 180.81 0.001 1 - 1100 109 MET CA C 56.10 0.020 1 - 1101 109 MET CB C 31.41 0.032 1 - 1102 109 MET CE C 18.41 0.119 1 - 1103 109 MET N N 112.53 0.055 1 - 1104 110 LEU H H 8.99 0.013 1 - 1105 110 LEU HA H 4.30 0.009 1 - 1106 110 LEU HB2 H 1.56 0.014 2 - 1107 110 LEU HB3 H 1.98 0.023 2 - 1108 110 LEU HD1 H 0.96 0.017 2 - 1109 110 LEU HD2 H 0.99 0.024 2 - 1110 110 LEU HG H 2.03 0.016 1 - 1111 110 LEU C C 179.07 0.066 1 - 1112 110 LEU CA C 57.77 0.164 1 - 1113 110 LEU CB C 42.20 0.245 1 - 1114 110 LEU CD1 C 25.23 0.110 2 - 1115 110 LEU CD2 C 23.42 0.093 2 - 1116 110 LEU CG C 26.77 0.098 1 - 1117 110 LEU N N 118.69 0.068 1 - 1118 111 ALA H H 8.69 0.008 1 - 1119 111 ALA HA H 3.99 0.017 1 - 1120 111 ALA HB H 1.58 0.009 1 - 1121 111 ALA C C 180.66 0.015 1 - 1122 111 ALA CA C 55.83 0.174 1 - 1123 111 ALA CB C 17.23 0.195 1 - 1124 111 ALA N N 121.17 0.050 1 - 1125 112 GLY H H 8.27 0.011 1 - 1126 112 GLY C C 175.16 0.006 1 - 1127 112 GLY CA C 47.57 0.002 1 - 1128 112 GLY N N 102.61 0.124 1 - 1129 113 PHE H H 8.14 0.010 1 - 1130 113 PHE HA H 3.78 0.012 1 - 1131 113 PHE HB2 H 3.35 0.014 1 - 1132 113 PHE HB3 H 3.35 0.014 1 - 1133 113 PHE HD1 H 7.03 0.023 3 - 1134 113 PHE HD2 H 7.03 0.023 3 - 1135 113 PHE HE1 H 7.17 0.015 3 - 1136 113 PHE HE2 H 7.17 0.015 3 - 1137 113 PHE C C 176.61 0.021 1 - 1138 113 PHE CA C 56.97 0.099 1 - 1139 113 PHE CB C 38.39 0.027 1 - 1140 113 PHE CD1 C 130.84 0.144 3 - 1141 113 PHE CD2 C 130.84 0.144 3 - 1142 113 PHE CE1 C 129.58 0.057 3 - 1143 113 PHE CE2 C 129.58 0.057 3 - 1144 113 PHE N N 121.84 0.071 1 - 1145 114 ALA H H 8.88 0.006 1 - 1146 114 ALA HA H 3.61 0.015 1 - 1147 114 ALA HB H 1.42 0.008 1 - 1148 114 ALA C C 179.76 0.012 1 - 1149 114 ALA CA C 55.06 0.118 1 - 1150 114 ALA CB C 18.16 0.218 1 - 1151 114 ALA N N 119.03 0.068 1 - 1152 115 GLY H H 8.69 0.007 1 - 1153 115 GLY HA2 H 3.98 0.022 1 - 1154 115 GLY HA3 H 3.98 0.022 1 - 1155 115 GLY C C 174.53 0.021 1 - 1156 115 GLY CA C 48.00 0.146 1 - 1157 115 GLY N N 101.22 0.056 1 - 1158 116 ALA H H 7.96 0.010 1 - 1159 116 ALA HA H 4.12 0.008 1 - 1160 116 ALA HB H 1.61 0.015 1 - 1161 116 ALA C C 178.80 0.017 1 - 1162 116 ALA CA C 54.53 0.088 1 - 1163 116 ALA CB C 17.60 0.222 1 - 1164 116 ALA N N 121.05 0.085 1 - 1165 117 MET H H 7.31 0.012 1 - 1166 117 MET HA H 4.66 0.010 1 - 1167 117 MET HE H 1.93 0.010 1 - 1168 117 MET C C 175.49 0.063 1 - 1169 117 MET CA C 54.06 0.110 1 - 1170 117 MET CB C 31.21 0.000 1 - 1171 117 MET CE C 15.84 0.064 1 - 1172 117 MET N N 112.65 0.051 1 - 1173 118 VAL H H 7.37 0.014 1 - 1174 118 VAL HA H 4.55 0.011 1 - 1175 118 VAL HB H 2.28 0.019 1 - 1176 118 VAL HG1 H 1.13 0.014 2 - 1177 118 VAL HG2 H 1.13 0.014 2 - 1178 118 VAL C C 175.86 0.000 1 - 1179 118 VAL CA C 59.45 0.059 1 - 1180 118 VAL CB C 33.40 0.285 1 - 1181 118 VAL CG1 C 22.35 0.154 2 - 1182 118 VAL CG2 C 21.98 0.159 2 - 1183 118 VAL N N 120.53 0.067 1 - 1184 119 PRO C C 179.02 0.000 1 - 1185 119 PRO CA C 64.38 0.000 1 - 1186 119 PRO CB C 31.99 0.000 1 - 1187 120 GLY H H 7.97 0.013 1 - 1188 120 GLY HA2 H 4.28 0.026 2 - 1189 120 GLY HA3 H 4.55 0.004 2 - 1190 120 GLY C C 176.86 0.001 1 - 1191 120 GLY CA C 44.55 0.003 1 - 1192 120 GLY N N 105.37 0.089 1 - 1193 121 ILE H H 8.69 0.009 1 - 1194 121 ILE HA H 4.29 0.011 1 - 1195 121 ILE HB H 2.32 0.007 1 - 1196 121 ILE HD1 H 1.21 0.017 1 - 1197 121 ILE HG12 H 1.70 0.006 2 - 1198 121 ILE HG13 H 1.85 0.009 2 - 1199 121 ILE HG2 H 1.29 0.014 1 - 1200 121 ILE C C 176.98 0.002 1 - 1201 121 ILE CA C 63.60 0.111 1 - 1202 121 ILE CB C 38.78 0.220 1 - 1203 121 ILE CD1 C 14.37 0.059 1 - 1204 121 ILE CG1 C 28.06 0.084 1 - 1205 121 ILE CG2 C 18.23 0.074 1 - 1206 121 ILE N N 120.10 0.093 1 - 1207 122 GLU H H 10.46 0.016 1 - 1208 122 GLU HA H 4.24 0.033 1 - 1209 122 GLU HB2 H 2.16 0.016 1 - 1210 122 GLU HB3 H 2.16 0.016 1 - 1211 122 GLU HG2 H 2.46 0.013 2 - 1212 122 GLU HG3 H 2.59 0.009 2 - 1213 122 GLU C C 178.68 0.003 1 - 1214 122 GLU CA C 59.76 0.047 1 - 1215 122 GLU CB C 27.41 0.223 1 - 1216 122 GLU N N 122.42 0.039 1 - 1217 123 ARG H H 8.26 0.013 1 - 1218 123 ARG HA H 4.33 0.020 1 - 1219 123 ARG HD2 H 3.33 0.006 1 - 1220 123 ARG HD3 H 3.33 0.006 1 - 1221 123 ARG C C 178.32 0.007 1 - 1222 123 ARG CA C 58.39 0.065 1 - 1223 123 ARG CB C 28.01 0.038 1 - 1224 123 ARG N N 120.28 0.044 1 - 1225 124 TYR H H 8.22 0.016 1 - 1226 124 TYR HA H 4.17 0.020 1 - 1227 124 TYR HB2 H 3.17 0.016 2 - 1228 124 TYR HB3 H 3.27 0.019 2 - 1229 124 TYR HD1 H 7.41 0.010 3 - 1230 124 TYR HD2 H 7.41 0.010 3 - 1231 124 TYR HE1 H 6.88 0.007 3 - 1232 124 TYR HE2 H 6.88 0.007 3 - 1233 124 TYR C C 178.64 0.000 1 - 1234 124 TYR CA C 61.85 0.021 1 - 1235 124 TYR CB C 37.41 0.220 1 - 1236 124 TYR CD1 C 131.96 0.050 3 - 1237 124 TYR CD2 C 131.96 0.050 3 - 1238 124 TYR CE1 C 117.74 0.126 3 - 1239 124 TYR CE2 C 117.74 0.126 3 - 1240 124 TYR N N 118.99 0.083 1 - 1241 125 ALA H H 7.99 0.013 1 - 1242 125 ALA HA H 4.32 0.021 1 - 1243 125 ALA HB H 1.71 0.012 1 - 1244 125 ALA C C 179.24 0.008 1 - 1245 125 ALA CA C 54.85 0.123 1 - 1246 125 ALA CB C 17.97 0.242 1 - 1247 125 ALA N N 122.13 0.056 1 - 1248 126 LEU H H 7.22 0.011 1 - 1249 126 LEU HA H 4.16 0.006 1 - 1250 126 LEU HB2 H 2.19 0.022 1 - 1251 126 LEU HD1 H 0.99 0.015 2 - 1252 126 LEU HD2 H 1.00 0.015 2 - 1253 126 LEU HG H 2.17 0.017 1 - 1254 126 LEU C C 178.59 0.004 1 - 1255 126 LEU CA C 57.96 0.079 1 - 1256 126 LEU CB C 39.64 0.548 1 - 1257 126 LEU CD1 C 25.33 0.128 2 - 1258 126 LEU CD2 C 23.31 0.099 2 - 1259 126 LEU CG C 27.36 0.147 1 - 1260 126 LEU N N 118.27 0.070 1 - 1261 127 PHE H H 8.06 0.011 1 - 1262 127 PHE HA H 3.54 0.012 1 - 1263 127 PHE HB2 H 2.57 0.012 2 - 1264 127 PHE HB3 H 3.18 0.014 2 - 1265 127 PHE HD1 H 6.47 0.013 3 - 1266 127 PHE HD2 H 6.47 0.013 3 - 1267 127 PHE HE1 H 7.20 0.012 3 - 1268 127 PHE HE2 H 7.20 0.012 3 - 1269 127 PHE C C 177.03 0.005 1 - 1270 127 PHE CA C 61.80 0.131 1 - 1271 127 PHE CB C 38.51 0.244 1 - 1272 127 PHE CD1 C 131.95 0.070 3 - 1273 127 PHE CD2 C 131.95 0.070 3 - 1274 127 PHE CE1 C 129.92 0.011 3 - 1275 127 PHE CE2 C 129.92 0.011 3 - 1276 127 PHE N N 118.70 0.085 1 - 1277 128 GLY H H 8.57 0.008 1 - 1278 128 GLY HA2 H 3.55 0.014 2 - 1279 128 GLY HA3 H 3.71 0.021 2 - 1280 128 GLY C C 174.40 0.034 1 - 1281 128 GLY CA C 46.96 0.024 1 - 1282 128 GLY N N 105.43 0.047 1 - 1283 129 MET H H 8.05 0.013 1 - 1284 129 MET HA H 4.09 0.018 1 - 1285 129 MET HE H 2.07 0.009 1 - 1286 129 MET HG2 H 2.51 0.017 2 - 1287 129 MET HG3 H 2.65 0.011 2 - 1288 129 MET C C 177.99 0.033 1 - 1289 129 MET CA C 59.10 0.109 1 - 1290 129 MET CB C 32.18 0.150 1 - 1291 129 MET CE C 17.24 0.121 1 - 1292 129 MET N N 120.17 0.051 1 - 1293 130 GLY H H 8.08 0.010 1 - 1294 130 GLY C C 175.10 0.006 1 - 1295 130 GLY CA C 47.45 0.036 1 - 1296 130 GLY N N 105.71 0.057 1 - 1297 131 ALA H H 8.73 0.009 1 - 1298 131 ALA HA H 4.01 0.018 1 - 1299 131 ALA HB H 1.21 0.014 1 - 1300 131 ALA C C 179.09 0.016 1 - 1301 131 ALA CA C 55.21 0.176 1 - 1302 131 ALA CB C 17.00 0.233 1 - 1303 131 ALA N N 123.97 0.080 1 - 1304 132 VAL H H 8.08 0.010 1 - 1305 132 VAL HA H 3.71 0.017 1 - 1306 132 VAL HB H 2.30 0.013 1 - 1307 132 VAL HG1 H 1.01 0.011 2 - 1308 132 VAL HG2 H 1.17 0.019 2 - 1309 132 VAL C C 177.79 0.001 1 - 1310 132 VAL CA C 66.94 0.182 1 - 1311 132 VAL CB C 31.13 0.269 1 - 1312 132 VAL CG1 C 21.49 0.078 2 - 1313 132 VAL CG2 C 23.02 0.072 2 - 1314 132 VAL N N 116.73 0.052 1 - 1315 133 ALA H H 7.96 0.010 1 - 1316 133 ALA HA H 4.07 0.017 1 - 1317 133 ALA HB H 1.66 0.016 1 - 1318 133 ALA C C 178.78 0.002 1 - 1319 133 ALA CA C 55.33 0.103 1 - 1320 133 ALA CB C 17.39 0.250 1 - 1321 133 ALA N N 120.92 0.079 1 - 1322 134 PHE H H 8.54 0.015 1 - 1323 134 PHE HA H 4.38 0.014 1 - 1324 134 PHE HB2 H 3.48 0.023 1 - 1325 134 PHE HB3 H 3.48 0.023 1 - 1326 134 PHE HD1 H 7.32 0.015 3 - 1327 134 PHE HD2 H 7.32 0.015 3 - 1328 134 PHE HE1 H 7.49 0.013 3 - 1329 134 PHE HE2 H 7.49 0.013 3 - 1330 134 PHE HZ H 7.39 0.011 1 - 1331 134 PHE C C 176.76 0.031 1 - 1332 134 PHE CA C 60.57 0.110 1 - 1333 134 PHE CB C 39.21 0.242 1 - 1334 134 PHE CE1 C 130.67 0.051 3 - 1335 134 PHE CE2 C 130.67 0.051 3 - 1336 134 PHE CZ C 129.10 0.117 1 - 1337 134 PHE N N 119.04 0.059 1 - 1338 135 ILE H H 8.20 0.014 1 - 1339 135 ILE HA H 3.60 0.013 1 - 1340 135 ILE HB H 2.34 0.015 1 - 1341 135 ILE HD1 H 1.01 0.007 1 - 1342 135 ILE HG12 H 1.48 0.016 2 - 1343 135 ILE HG13 H 2.08 0.020 2 - 1344 135 ILE HG2 H 1.03 0.009 1 - 1345 135 ILE C C 178.31 0.021 1 - 1346 135 ILE CA C 65.05 0.192 1 - 1347 135 ILE CB C 36.29 0.196 1 - 1348 135 ILE CD1 C 12.13 0.116 1 - 1349 135 ILE CG1 C 28.86 0.174 1 - 1350 135 ILE CG2 C 17.61 0.047 1 - 1351 135 ILE N N 119.99 0.060 1 - 1352 136 GLY H H 7.98 0.011 1 - 1353 136 GLY HA2 H 3.69 0.017 2 - 1354 136 GLY HA3 H 3.96 0.022 2 - 1355 136 GLY C C 174.29 0.014 1 - 1356 136 GLY CA C 47.89 0.160 1 - 1357 136 GLY N N 105.58 0.091 1 - 1358 137 LEU H H 8.51 0.012 1 - 1359 137 LEU HA H 4.25 0.015 1 - 1360 137 LEU HB2 H 1.56 0.008 2 - 1361 137 LEU HB3 H 2.41 0.012 2 - 1362 137 LEU HD1 H 1.21 0.018 2 - 1363 137 LEU HD2 H 1.26 0.020 2 - 1364 137 LEU HG H 1.63 0.013 1 - 1365 137 LEU C C 178.37 0.044 1 - 1366 137 LEU CA C 58.68 0.133 1 - 1367 137 LEU CB C 42.30 0.259 1 - 1368 137 LEU CD1 C 24.36 0.087 2 - 1369 137 LEU CD2 C 26.44 0.189 2 - 1370 137 LEU CG C 26.38 0.104 1 - 1371 137 LEU N N 124.43 0.083 1 - 1372 138 VAL H H 8.73 0.010 1 - 1373 138 VAL HA H 3.39 0.021 1 - 1374 138 VAL HB H 2.08 0.017 1 - 1375 138 VAL HG1 H 0.47 0.013 2 - 1376 138 VAL HG2 H 0.93 0.024 2 - 1377 138 VAL C C 178.02 0.001 1 - 1378 138 VAL CA C 67.33 0.073 1 - 1379 138 VAL CB C 31.08 0.254 1 - 1380 138 VAL CG1 C 23.15 0.124 2 - 1381 138 VAL CG2 C 22.11 0.152 2 - 1382 138 VAL N N 118.88 0.091 1 - 1383 139 TYR H H 8.59 0.015 1 - 1384 139 TYR HA H 4.11 0.013 1 - 1385 139 TYR HB2 H 3.12 0.019 2 - 1386 139 TYR HB3 H 3.61 0.016 2 - 1387 139 TYR HD1 H 6.98 0.010 3 - 1388 139 TYR HD2 H 6.98 0.010 3 - 1389 139 TYR HE1 H 6.68 0.006 3 - 1390 139 TYR HE2 H 6.68 0.006 3 - 1391 139 TYR C C 177.51 0.024 1 - 1392 139 TYR CA C 61.77 0.105 1 - 1393 139 TYR CB C 37.05 0.107 1 - 1394 139 TYR CD1 C 132.89 0.029 3 - 1395 139 TYR CD2 C 132.89 0.029 3 - 1396 139 TYR CE1 C 117.35 0.029 3 - 1397 139 TYR CE2 C 117.35 0.029 3 - 1398 139 TYR N N 119.31 0.062 1 - 1399 140 TYR H H 8.32 0.016 1 - 1400 140 TYR HA H 3.64 0.022 1 - 1401 140 TYR HB2 H 2.97 0.006 2 - 1402 140 TYR HB3 H 3.33 0.023 2 - 1403 140 TYR HD1 H 7.17 0.006 3 - 1404 140 TYR HD2 H 7.17 0.006 3 - 1405 140 TYR HE1 H 6.88 0.006 3 - 1406 140 TYR HE2 H 6.88 0.006 3 - 1407 140 TYR C C 178.59 0.032 1 - 1408 140 TYR CA C 64.22 0.080 1 - 1409 140 TYR CB C 38.83 0.196 1 - 1410 140 TYR CD1 C 131.96 0.027 3 - 1411 140 TYR CD2 C 131.96 0.027 3 - 1412 140 TYR CE1 C 117.94 0.185 3 - 1413 140 TYR CE2 C 117.94 0.185 3 - 1414 140 TYR N N 120.35 0.059 1 - 1415 141 LEU H H 8.46 0.013 1 - 1416 141 LEU HA H 4.54 0.006 1 - 1417 141 LEU HB2 H 1.21 0.013 2 - 1418 141 LEU HB3 H 2.10 0.026 2 - 1419 141 LEU HD1 H 0.67 0.009 2 - 1420 141 LEU HD2 H 1.02 0.026 2 - 1421 141 LEU HG H 2.08 0.019 1 - 1422 141 LEU C C 181.71 0.011 1 - 1423 141 LEU CA C 58.09 0.068 1 - 1424 141 LEU CB C 42.88 0.343 1 - 1425 141 LEU CD1 C 25.27 0.140 2 - 1426 141 LEU CD2 C 24.15 0.171 2 - 1427 141 LEU CG C 27.38 0.140 1 - 1428 141 LEU N N 116.99 0.066 1 - 1429 142 VAL H H 8.65 0.010 1 - 1430 142 VAL HA H 4.28 0.018 1 - 1431 142 VAL HB H 2.38 0.021 1 - 1432 142 VAL HG1 H 1.04 0.016 2 - 1433 142 VAL HG2 H 1.06 0.021 2 - 1434 142 VAL C C 174.50 0.033 1 - 1435 142 VAL CA C 63.61 0.152 1 - 1436 142 VAL CB C 31.90 0.395 1 - 1437 142 VAL CG1 C 21.44 0.065 2 - 1438 142 VAL CG2 C 20.99 0.146 2 - 1439 142 VAL N N 115.52 0.066 1 - 1440 143 GLY H H 8.29 0.012 1 - 1441 143 GLY HA2 H 3.37 0.011 2 - 1442 143 GLY HA3 H 3.60 0.017 2 - 1443 143 GLY C C 177.64 0.000 1 - 1444 143 GLY CA C 43.25 0.000 1 - 1445 143 GLY N N 111.32 0.082 1 - 1446 144 PRO C C 179.16 0.000 1 - 1447 144 PRO CA C 65.34 0.000 1 - 1448 144 PRO CB C 32.09 0.000 1 - 1449 145 MET H H 8.80 0.006 1 - 1450 145 MET HA H 3.91 0.025 1 - 1451 145 MET HE H 2.14 0.013 1 - 1452 145 MET HG2 H 2.52 0.018 1 - 1453 145 MET HG3 H 2.52 0.018 1 - 1454 145 MET C C 178.80 0.006 1 - 1455 145 MET CA C 60.53 0.258 1 - 1456 145 MET CB C 32.30 0.000 1 - 1457 145 MET CE C 15.73 0.083 1 - 1458 145 MET N N 114.30 0.055 1 - 1459 146 THR H H 7.11 0.012 1 - 1460 146 THR HA H 4.08 0.011 1 - 1461 146 THR HB H 4.45 0.020 1 - 1462 146 THR HG2 H 1.35 0.006 1 - 1463 146 THR C C 176.86 0.002 1 - 1464 146 THR CA C 67.10 0.118 1 - 1465 146 THR CB C 69.02 0.059 1 - 1466 146 THR CG2 C 20.76 0.054 1 - 1467 146 THR N N 114.94 0.067 1 - 1468 147 GLU H H 8.22 0.011 1 - 1469 147 GLU HA H 4.26 0.003 1 - 1470 147 GLU HB2 H 2.16 0.013 1 - 1471 147 GLU HB3 H 2.16 0.013 1 - 1472 147 GLU HG2 H 2.34 0.003 1 - 1473 147 GLU HG3 H 2.34 0.003 1 - 1474 147 GLU C C 180.17 0.004 1 - 1475 147 GLU CA C 59.44 0.116 1 - 1476 147 GLU CB C 28.43 0.243 1 - 1477 147 GLU N N 124.24 0.101 1 - 1478 148 SER H H 8.08 0.011 1 - 1479 148 SER HA H 4.26 0.001 1 - 1480 148 SER C C 178.21 0.002 1 - 1481 148 SER CA C 62.24 0.071 1 - 1482 148 SER CB C 78.81 0.000 1 - 1483 148 SER N N 115.20 0.076 1 - 1484 149 ALA H H 7.97 0.014 1 - 1485 149 ALA HA H 4.00 0.011 1 - 1486 149 ALA HB H 1.09 0.010 1 - 1487 149 ALA C C 179.32 0.004 1 - 1488 149 ALA CA C 54.98 0.131 1 - 1489 149 ALA CB C 18.09 0.199 1 - 1490 149 ALA N N 123.26 0.070 1 - 1491 150 SER H H 7.91 0.022 1 - 1492 150 SER HA H 4.26 0.002 1 - 1493 150 SER C C 174.91 0.000 1 - 1494 150 SER CA C 60.95 0.103 1 - 1495 150 SER CB C 62.70 0.023 1 - 1496 150 SER N N 110.05 0.058 1 - 1497 151 GLN H H 7.56 0.012 1 - 1498 151 GLN HA H 4.56 0.007 1 - 1499 151 GLN HE21 H 6.87 0.002 1 - 1500 151 GLN HE22 H 7.42 0.001 1 - 1501 151 GLN HG2 H 2.56 0.018 2 - 1502 151 GLN HG3 H 2.62 0.016 2 - 1503 151 GLN C C 176.93 0.016 1 - 1504 151 GLN CA C 55.36 0.047 1 - 1505 151 GLN CB C 28.33 0.006 1 - 1506 151 GLN N N 118.07 0.073 1 - 1507 151 GLN NE2 N 111.41 0.015 1 - 1508 152 ARG H H 7.57 0.010 1 - 1509 152 ARG HA H 4.64 0.005 1 - 1510 152 ARG HD2 H 3.23 0.004 2 - 1511 152 ARG HD3 H 3.35 0.000 2 - 1512 152 ARG C C 175.45 0.020 1 - 1513 152 ARG CA C 54.99 0.047 1 - 1514 152 ARG CB C 30.00 0.042 1 - 1515 152 ARG N N 118.62 0.126 1 - 1516 153 SER H H 8.01 0.007 1 - 1517 153 SER C C 175.43 0.000 1 - 1518 153 SER CA C 58.29 0.000 1 - 1519 153 SER CB C 63.82 0.000 1 - 1520 153 SER N N 113.05 0.026 1 - 1521 154 SER H H 8.95 0.004 1 - 1522 154 SER N N 116.99 0.000 1 - 1523 155 GLY H H 9.06 0.016 1 - 1524 155 GLY C C 176.49 0.000 1 - 1525 155 GLY CA C 46.87 0.000 1 - 1526 155 GLY N N 110.34 0.073 1 - 1527 156 ILE H H 7.59 0.011 1 - 1528 156 ILE HA H 3.87 0.020 1 - 1529 156 ILE HB H 2.17 0.019 1 - 1530 156 ILE HD1 H 0.96 0.016 1 - 1531 156 ILE HG12 H 1.27 0.007 2 - 1532 156 ILE HG13 H 1.72 0.015 2 - 1533 156 ILE HG2 H 1.09 0.007 1 - 1534 156 ILE C C 177.77 0.028 1 - 1535 156 ILE CA C 63.70 0.101 1 - 1536 156 ILE CB C 36.30 0.295 1 - 1537 156 ILE CD1 C 11.74 0.171 1 - 1538 156 ILE CG1 C 28.96 0.084 1 - 1539 156 ILE CG2 C 18.23 0.081 1 - 1540 156 ILE N N 123.52 0.088 1 - 1541 157 LYS H H 8.62 0.008 1 - 1542 157 LYS C C 178.62 0.006 1 - 1543 157 LYS CA C 60.38 0.046 1 - 1544 157 LYS CB C 30.93 0.037 1 - 1545 157 LYS N N 121.11 0.057 1 - 1546 158 SER H H 8.31 0.006 1 - 1547 158 SER HA H 4.28 0.022 1 - 1548 158 SER HB2 H 4.11 0.020 2 - 1549 158 SER HB3 H 4.15 0.027 2 - 1550 158 SER C C 177.22 0.000 1 - 1551 158 SER CA C 61.58 0.105 1 - 1552 158 SER CB C 62.81 0.128 1 - 1553 158 SER N N 112.13 0.041 1 - 1554 159 LEU H H 7.72 0.010 1 - 1555 159 LEU HA H 4.26 0.015 1 - 1556 159 LEU HB2 H 1.69 0.016 2 - 1557 159 LEU HB3 H 2.10 0.022 2 - 1558 159 LEU HD1 H 1.00 0.020 1 - 1559 159 LEU HG H 1.67 0.022 1 - 1560 159 LEU C C 177.86 0.003 1 - 1561 159 LEU CA C 57.89 0.163 1 - 1562 159 LEU CB C 40.84 0.327 1 - 1563 159 LEU CD1 C 23.34 0.072 1 - 1564 159 LEU CG C 26.21 0.011 1 - 1565 159 LEU N N 123.03 0.057 1 - 1566 160 TYR H H 9.08 0.009 1 - 1567 160 TYR HA H 3.88 0.013 1 - 1568 160 TYR HB2 H 3.03 0.012 2 - 1569 160 TYR HB3 H 3.27 0.018 2 - 1570 160 TYR HD1 H 7.05 0.029 3 - 1571 160 TYR HD2 H 7.05 0.029 3 - 1572 160 TYR C C 176.75 0.011 1 - 1573 160 TYR CA C 63.19 0.151 1 - 1574 160 TYR CB C 37.50 0.236 1 - 1575 160 TYR N N 118.38 0.057 1 - 1576 161 VAL H H 8.63 0.013 1 - 1577 161 VAL HA H 3.22 0.019 1 - 1578 161 VAL HB H 2.29 0.008 1 - 1579 161 VAL HG1 H 1.08 0.019 2 - 1580 161 VAL HG2 H 1.30 0.009 2 - 1581 161 VAL C C 177.63 0.000 1 - 1582 161 VAL CA C 67.79 0.142 1 - 1583 161 VAL CB C 31.47 0.358 1 - 1584 161 VAL CG1 C 21.48 0.056 2 - 1585 161 VAL CG2 C 23.40 0.109 2 - 1586 161 VAL N N 117.78 0.070 1 - 1587 162 ARG H H 7.74 0.009 1 - 1588 162 ARG HA H 4.14 0.010 1 - 1589 162 ARG HB2 H 2.00 0.026 2 - 1590 162 ARG HB3 H 2.07 0.021 2 - 1591 162 ARG C C 179.44 0.028 1 - 1592 162 ARG CA C 59.90 0.022 1 - 1593 162 ARG CB C 30.52 0.195 1 - 1594 162 ARG N N 118.79 0.063 1 - 1595 163 LEU H H 8.19 0.007 1 - 1596 163 LEU HA H 4.12 0.018 1 - 1597 163 LEU HB2 H 1.32 0.011 2 - 1598 163 LEU HB3 H 1.68 0.024 2 - 1599 163 LEU HD1 H 0.28 0.010 2 - 1600 163 LEU HD2 H 0.52 0.010 2 - 1601 163 LEU HG H 1.69 0.011 1 - 1602 163 LEU C C 180.53 0.004 1 - 1603 163 LEU CA C 56.97 0.027 1 - 1604 163 LEU CB C 41.21 0.219 1 - 1605 163 LEU CD1 C 21.79 0.099 2 - 1606 163 LEU CD2 C 25.79 0.165 2 - 1607 163 LEU CG C 26.59 0.001 1 - 1608 163 LEU N N 117.49 0.055 1 - 1609 164 ARG H H 9.57 0.013 1 - 1610 164 ARG HD2 H 3.22 0.012 2 - 1611 164 ARG HD3 H 3.57 0.006 2 - 1612 164 ARG C C 177.47 0.017 1 - 1613 164 ARG CA C 59.09 0.028 1 - 1614 164 ARG CB C 29.30 0.016 1 - 1615 164 ARG N N 124.47 0.066 1 - 1616 165 ASN H H 8.69 0.011 1 - 1617 165 ASN HA H 4.40 0.015 1 - 1618 165 ASN HB2 H 2.74 0.011 2 - 1619 165 ASN HB3 H 3.21 0.012 2 - 1620 165 ASN HD21 H 7.19 0.011 1 - 1621 165 ASN HD22 H 7.62 0.003 1 - 1622 165 ASN C C 176.53 0.015 1 - 1623 165 ASN CA C 55.74 0.121 1 - 1624 165 ASN CB C 36.62 0.235 1 - 1625 165 ASN N N 119.22 0.085 1 - 1626 165 ASN ND2 N 108.78 0.082 1 - 1627 166 LEU H H 7.55 0.019 1 - 1628 166 LEU HA H 4.05 0.025 1 - 1629 166 LEU HD1 H 1.05 0.026 2 - 1630 166 LEU HD2 H 1.20 0.015 2 - 1631 166 LEU HG H 1.89 0.022 1 - 1632 166 LEU C C 177.18 0.059 1 - 1633 166 LEU CA C 58.92 0.103 1 - 1634 166 LEU CB C 42.45 0.016 1 - 1635 166 LEU CD1 C 25.74 0.144 2 - 1636 166 LEU CD2 C 26.08 0.088 2 - 1637 166 LEU N N 118.59 0.115 1 - 1638 167 THR H H 7.86 0.016 1 - 1639 167 THR HA H 3.80 0.012 1 - 1640 167 THR HB H 4.13 0.013 1 - 1641 167 THR HG2 H -0.15 0.010 1 - 1642 167 THR C C 174.77 0.000 1 - 1643 167 THR CA C 66.89 0.198 1 - 1644 167 THR CB C 68.64 0.139 1 - 1645 167 THR CG2 C 16.87 0.142 1 - 1646 167 THR N N 114.10 0.107 1 - 1647 168 VAL H H 8.81 0.009 1 - 1648 168 VAL HA H 3.44 0.015 1 - 1649 168 VAL HB H 2.13 0.010 1 - 1650 168 VAL HG1 H 1.01 0.018 2 - 1651 168 VAL HG2 H 1.06 0.017 2 - 1652 168 VAL C C 176.45 0.000 1 - 1653 168 VAL CA C 67.97 0.178 1 - 1654 168 VAL CB C 31.47 0.388 1 - 1655 168 VAL CG1 C 22.24 0.085 2 - 1656 168 VAL CG2 C 23.48 0.215 2 - 1657 168 VAL N N 116.83 0.045 1 - 1658 169 VAL H H 7.50 0.012 1 - 1659 169 VAL HA H 3.80 0.010 1 - 1660 169 VAL HB H 2.23 0.013 1 - 1661 169 VAL HG1 H 1.08 0.011 2 - 1662 169 VAL HG2 H 1.22 0.011 2 - 1663 169 VAL C C 176.05 0.000 1 - 1664 169 VAL CA C 66.68 0.135 1 - 1665 169 VAL CB C 31.32 0.245 1 - 1666 169 VAL CG1 C 21.51 0.070 2 - 1667 169 VAL CG2 C 23.45 0.097 2 - 1668 169 VAL N N 112.47 0.046 1 - 1669 170 LEU H H 7.92 0.010 1 - 1670 170 LEU HA H 4.52 0.014 1 - 1671 170 LEU HB2 H 2.48 0.021 1 - 1672 170 LEU HD1 H 1.07 0.014 2 - 1673 170 LEU HD2 H 1.17 0.019 2 - 1674 170 LEU HG H 2.23 0.011 1 - 1675 170 LEU C C 181.57 0.014 1 - 1676 170 LEU CA C 56.78 0.179 1 - 1677 170 LEU CB C 40.54 0.312 1 - 1678 170 LEU CD1 C 22.78 0.092 2 - 1679 170 LEU CD2 C 26.75 0.071 2 - 1680 170 LEU CG C 28.17 0.175 1 - 1681 170 LEU N N 113.70 0.082 1 - 1682 171 TRP H H 9.87 0.010 1 - 1683 171 TRP HD1 H 7.52 0.011 1 - 1684 171 TRP HE1 H 10.21 0.009 1 - 1685 171 TRP HE3 H 7.49 0.017 1 - 1686 171 TRP HH2 H 7.49 0.019 1 - 1687 171 TRP HZ2 H 7.32 0.008 1 - 1688 171 TRP C C 178.36 0.006 1 - 1689 171 TRP CA C 61.03 0.043 1 - 1690 171 TRP CB C 27.50 0.017 1 - 1691 171 TRP CD1 C 125.15 0.144 1 - 1692 171 TRP CE3 C 119.52 0.116 1 - 1693 171 TRP CH2 C 125.06 0.091 1 - 1694 171 TRP N N 119.13 0.071 1 - 1695 171 TRP NE1 N 127.50 0.046 1 - 1696 172 ALA H H 7.74 0.011 1 - 1697 172 ALA HA H 4.21 0.007 1 - 1698 172 ALA HB H 1.95 0.010 1 - 1699 172 ALA C C 176.96 0.022 1 - 1700 172 ALA CA C 54.24 0.138 1 - 1701 172 ALA CB C 18.12 0.183 1 - 1702 172 ALA N N 116.09 0.064 1 - 1703 173 ILE H H 7.85 0.010 1 - 1704 173 ILE HA H 4.16 0.015 1 - 1705 173 ILE HB H 2.29 0.016 1 - 1706 173 ILE HD1 H 1.00 0.015 1 - 1707 173 ILE HG12 H 1.38 0.018 2 - 1708 173 ILE HG13 H 2.29 0.014 2 - 1709 173 ILE HG2 H 1.00 0.012 1 - 1710 173 ILE C C 179.72 0.000 1 - 1711 173 ILE CA C 63.66 0.118 1 - 1712 173 ILE CB C 36.88 0.049 1 - 1713 173 ILE CD1 C 12.49 0.106 1 - 1714 173 ILE CG1 C 28.48 0.130 1 - 1715 173 ILE CG2 C 18.17 0.114 1 - 1716 173 ILE N N 113.76 0.108 1 - 1717 174 TYR H H 7.55 0.016 1 - 1718 174 TYR HA H 4.00 0.010 1 - 1719 174 TYR HD1 H 7.11 0.012 3 - 1720 174 TYR HD2 H 7.11 0.012 3 - 1721 174 TYR HH H 9.98 0.011 1 - 1722 174 TYR C C 177.48 0.000 1 - 1723 174 TYR CA C 64.87 0.097 1 - 1724 174 TYR CD1 C 129.77 0.000 3 - 1725 174 TYR CD2 C 129.77 0.000 3 - 1726 174 TYR N N 118.68 0.145 1 - 1727 175 PRO C C 178.27 0.000 1 - 1728 175 PRO CA C 65.31 0.000 1 - 1729 175 PRO CB C 29.30 0.000 1 - 1730 176 PHE H H 7.55 0.014 1 - 1731 176 PHE HA H 4.40 0.015 1 - 1732 176 PHE HB2 H 3.12 0.018 2 - 1733 176 PHE HB3 H 3.51 0.018 2 - 1734 176 PHE HD1 H 7.63 0.013 3 - 1735 176 PHE HD2 H 7.63 0.013 3 - 1736 176 PHE HE1 H 7.44 0.014 3 - 1737 176 PHE HE2 H 7.44 0.014 3 - 1738 176 PHE HZ H 7.28 0.001 1 - 1739 176 PHE C C 177.51 0.052 1 - 1740 176 PHE CA C 62.47 0.117 1 - 1741 176 PHE CB C 38.63 0.165 1 - 1742 176 PHE CD1 C 131.43 0.061 3 - 1743 176 PHE CD2 C 131.43 0.061 3 - 1744 176 PHE CE1 C 130.93 0.108 3 - 1745 176 PHE CE2 C 130.93 0.108 3 - 1746 176 PHE CZ C 128.73 0.004 1 - 1747 176 PHE N N 115.72 0.075 1 - 1748 177 ILE H H 7.89 0.012 1 - 1749 177 ILE HA H 3.83 0.010 1 - 1750 177 ILE HB H 2.22 0.017 1 - 1751 177 ILE HD1 H 0.77 0.014 1 - 1752 177 ILE HG12 H 1.38 0.015 2 - 1753 177 ILE HG13 H 1.61 0.016 2 - 1754 177 ILE HG2 H 1.20 0.009 1 - 1755 177 ILE C C 178.91 0.000 1 - 1756 177 ILE CA C 63.87 0.074 1 - 1757 177 ILE CB C 36.65 0.232 1 - 1758 177 ILE CD1 C 12.66 0.081 1 - 1759 177 ILE CG1 C 28.45 0.140 1 - 1760 177 ILE CG2 C 18.12 0.128 1 - 1761 177 ILE N N 119.81 0.080 1 - 1762 178 TRP H H 8.20 0.010 1 - 1763 178 TRP HB2 H 3.52 0.008 1 - 1764 178 TRP HB3 H 3.52 0.008 1 - 1765 178 TRP HD1 H 7.64 0.015 1 - 1766 178 TRP HE1 H 9.56 0.005 1 - 1767 178 TRP HE3 H 6.87 0.012 1 - 1768 178 TRP HH2 H 6.61 0.016 1 - 1769 178 TRP HZ2 H 7.26 0.017 1 - 1770 178 TRP HZ3 H 6.50 0.021 1 - 1771 178 TRP C C 176.91 0.049 1 - 1772 178 TRP CA C 62.20 0.031 1 - 1773 178 TRP CB C 31.31 0.296 1 - 1774 178 TRP CD1 C 127.57 0.050 1 - 1775 178 TRP CE3 C 122.79 0.082 1 - 1776 178 TRP CH2 C 123.86 0.094 1 - 1777 178 TRP CZ2 C 112.32 0.088 1 - 1778 178 TRP CZ3 C 120.33 0.134 1 - 1779 178 TRP N N 122.98 0.042 1 - 1780 178 TRP NE1 N 124.89 0.073 1 - 1781 179 LEU H H 8.14 0.019 1 - 1782 179 LEU HA H 4.20 0.015 1 - 1783 179 LEU HB2 H 1.79 0.013 2 - 1784 179 LEU HB3 H 1.96 0.005 2 - 1785 179 LEU HD1 H 0.88 0.012 2 - 1786 179 LEU HD2 H 0.80 0.016 2 - 1787 179 LEU HG H 1.82 0.016 1 - 1788 179 LEU C C 178.40 0.004 1 - 1789 179 LEU CA C 57.94 0.067 1 - 1790 179 LEU CB C 43.00 0.267 1 - 1791 179 LEU CD1 C 24.26 0.120 2 - 1792 179 LEU CD2 C 23.72 0.123 2 - 1793 179 LEU CG C 26.46 0.012 1 - 1794 179 LEU N N 113.51 0.044 1 - 1795 180 LEU H H 8.40 0.010 1 - 1796 180 LEU HA H 4.62 0.023 1 - 1797 180 LEU HB2 H 1.83 0.014 2 - 1798 180 LEU HB3 H 2.10 0.022 2 - 1799 180 LEU HD1 H 1.02 0.017 2 - 1800 180 LEU HD2 H 1.03 0.021 2 - 1801 180 LEU HG H 2.18 0.017 1 - 1802 180 LEU C C 177.93 0.022 1 - 1803 180 LEU CA C 55.59 0.213 1 - 1804 180 LEU CB C 41.86 0.077 1 - 1805 180 LEU CD1 C 25.39 0.052 2 - 1806 180 LEU CD2 C 22.99 0.052 2 - 1807 180 LEU CG C 27.17 0.166 1 - 1808 180 LEU N N 113.38 0.050 1 - 1809 181 GLY H H 8.07 0.011 1 - 1810 181 GLY HA2 H 4.21 0.030 1 - 1811 181 GLY HA3 H 4.21 0.030 1 - 1812 181 GLY C C 177.90 0.000 1 - 1813 181 GLY CA C 43.88 0.000 1 - 1814 181 GLY N N 110.33 0.045 1 - 1815 183 PRO C C 174.60 0.000 1 - 1816 183 PRO CA C 64.94 0.000 1 - 1817 183 PRO CB C 28.75 0.000 1 - 1818 184 GLY H H 7.18 0.008 1 - 1819 184 GLY HA2 H 4.12 0.015 2 - 1820 184 GLY HA3 H 4.29 0.013 2 - 1821 184 GLY C C 176.11 0.000 1 - 1822 184 GLY CA C 44.09 0.033 1 - 1823 184 GLY N N 105.69 0.058 1 - 1824 185 VAL H H 9.13 0.010 1 - 1825 185 VAL HA H 4.30 0.007 1 - 1826 185 VAL HB H 2.56 0.013 1 - 1827 185 VAL HG1 H 1.24 0.021 2 - 1828 185 VAL HG2 H 1.29 0.014 2 - 1829 185 VAL C C 176.11 0.002 1 - 1830 185 VAL CA C 61.96 0.138 1 - 1831 185 VAL CB C 31.74 0.269 1 - 1832 185 VAL CG1 C 21.90 0.052 2 - 1833 185 VAL CG2 C 20.24 0.093 2 - 1834 185 VAL N N 120.27 0.094 1 - 1835 186 ALA H H 8.04 0.010 1 - 1836 186 ALA HA H 3.46 0.014 1 - 1837 186 ALA HB H 1.50 0.005 1 - 1838 186 ALA C C 176.64 0.000 1 - 1839 186 ALA CA C 53.40 0.129 1 - 1840 186 ALA CB C 16.33 0.208 1 - 1841 186 ALA N N 120.16 0.100 1 - 1842 187 LEU H H 8.03 0.014 1 - 1843 187 LEU HA H 4.47 0.010 1 - 1844 187 LEU HB2 H 1.80 0.018 2 - 1845 187 LEU HB3 H 1.82 0.020 2 - 1846 187 LEU HD1 H 1.08 0.021 2 - 1847 187 LEU HD2 H 1.10 0.019 2 - 1848 187 LEU HG H 1.81 0.019 1 - 1849 187 LEU C C 178.44 0.029 1 - 1850 187 LEU CA C 56.77 0.054 1 - 1851 187 LEU CB C 43.23 0.303 1 - 1852 187 LEU CD1 C 24.56 0.153 2 - 1853 187 LEU CD2 C 25.04 0.066 2 - 1854 187 LEU CG C 27.20 0.197 1 - 1855 187 LEU N N 118.85 0.083 1 - 1856 188 LEU H H 8.03 0.013 1 - 1857 188 LEU HA H 4.79 0.012 1 - 1858 188 LEU HD1 H 0.96 0.020 2 - 1859 188 LEU HD2 H 1.01 0.024 2 - 1860 188 LEU HG H 2.08 0.019 1 - 1861 188 LEU C C 177.55 0.024 1 - 1862 188 LEU CA C 53.03 0.118 1 - 1863 188 LEU CD1 C 22.34 0.088 2 - 1864 188 LEU CD2 C 25.88 0.127 2 - 1865 188 LEU CG C 25.98 0.002 1 - 1866 188 LEU N N 115.43 0.076 1 - 1867 189 THR H H 7.81 0.013 1 - 1868 189 THR HA H 4.70 0.003 1 - 1869 189 THR HB H 4.91 0.008 1 - 1870 189 THR HG2 H 1.62 0.013 1 - 1871 189 THR C C 173.85 0.000 1 - 1872 189 THR CA C 59.97 0.035 1 - 1873 189 THR CB C 68.05 0.135 1 - 1874 189 THR CG2 C 22.65 0.156 1 - 1875 189 THR N N 113.03 0.084 1 - 1876 190 PRO C C 177.89 0.000 1 - 1877 190 PRO CA C 65.85 0.000 1 - 1878 190 PRO CB C 31.31 0.000 1 - 1879 191 THR H H 7.79 0.018 1 - 1880 191 THR HA H 3.78 0.013 1 - 1881 191 THR HB H 4.08 0.012 1 - 1882 191 THR HG2 H 1.27 0.012 1 - 1883 191 THR C C 175.42 0.000 1 - 1884 191 THR CA C 66.49 0.086 1 - 1885 191 THR CB C 68.40 0.126 1 - 1886 191 THR CG2 C 22.36 0.266 1 - 1887 191 THR N N 108.85 0.065 1 - 1888 192 VAL H H 7.26 0.012 1 - 1889 192 VAL HA H 3.60 0.009 1 - 1890 192 VAL HB H 2.26 0.011 1 - 1891 192 VAL HG1 H 1.14 0.014 2 - 1892 192 VAL HG2 H 1.15 0.010 2 - 1893 192 VAL C C 176.91 0.007 1 - 1894 192 VAL CA C 67.12 0.225 1 - 1895 192 VAL CB C 30.94 0.184 1 - 1896 192 VAL CG1 C 22.69 0.070 2 - 1897 192 VAL CG2 C 24.00 0.075 2 - 1898 192 VAL N N 121.34 0.051 1 - 1899 193 ASP H H 8.22 0.014 1 - 1900 193 ASP C C 176.77 0.004 1 - 1901 193 ASP CA C 58.22 0.015 1 - 1902 193 ASP CB C 42.80 0.005 1 - 1903 193 ASP N N 119.63 0.086 1 - 1904 194 VAL H H 8.15 0.018 1 - 1905 194 VAL HA H 3.33 0.011 1 - 1906 194 VAL HB H 1.89 0.014 1 - 1907 194 VAL HG1 H 0.43 0.014 2 - 1908 194 VAL HG2 H 0.81 0.015 2 - 1909 194 VAL C C 178.56 0.004 1 - 1910 194 VAL CA C 67.08 0.193 1 - 1911 194 VAL CB C 31.00 0.244 1 - 1912 194 VAL CG1 C 22.03 0.108 2 - 1913 194 VAL CG2 C 25.18 0.095 2 - 1914 194 VAL N N 114.96 0.078 1 - 1915 195 ALA H H 8.35 0.011 1 - 1916 195 ALA HA H 3.98 0.008 1 - 1917 195 ALA HB H 1.54 0.008 1 - 1918 195 ALA C C 178.59 0.000 1 - 1919 195 ALA CA C 55.61 0.120 1 - 1920 195 ALA CB C 18.61 0.271 1 - 1921 195 ALA N N 120.93 0.062 1 - 1922 196 LEU H H 8.52 0.012 1 - 1923 196 LEU HA H 4.09 0.013 1 - 1924 196 LEU HB2 H 1.39 0.016 2 - 1925 196 LEU HB3 H 2.11 0.011 2 - 1926 196 LEU HD1 H 0.87 0.017 2 - 1927 196 LEU HD2 H 0.93 0.020 2 - 1928 196 LEU HG H 2.08 0.021 1 - 1929 196 LEU C C 178.87 0.032 1 - 1930 196 LEU CA C 57.78 0.130 1 - 1931 196 LEU CB C 41.85 0.170 1 - 1932 196 LEU CD1 C 22.83 0.139 2 - 1933 196 LEU CD2 C 26.53 0.112 2 - 1934 196 LEU CG C 26.71 0.110 1 - 1935 196 LEU N N 114.42 0.044 1 - 1936 197 ILE H H 8.06 0.013 1 - 1937 197 ILE HA H 3.87 0.017 1 - 1938 197 ILE HB H 2.34 0.021 1 - 1939 197 ILE HD1 H 1.09 0.013 1 - 1940 197 ILE HG12 H 1.60 0.023 2 - 1941 197 ILE HG13 H 1.78 0.012 2 - 1942 197 ILE C C 177.72 0.031 1 - 1943 197 ILE CA C 63.67 0.089 1 - 1944 197 ILE CB C 36.08 0.214 1 - 1945 197 ILE CD1 C 11.92 0.086 1 - 1946 197 ILE CG1 C 29.80 0.220 1 - 1947 197 ILE N N 117.99 0.062 1 - 1948 198 VAL H H 8.75 0.008 1 - 1949 198 VAL HA H 4.18 0.014 1 - 1950 198 VAL HB H 2.33 0.010 1 - 1951 198 VAL HG1 H 0.90 0.013 2 - 1952 198 VAL HG2 H 1.14 0.016 2 - 1953 198 VAL C C 177.74 0.004 1 - 1954 198 VAL CA C 66.95 0.123 1 - 1955 198 VAL CB C 30.85 0.399 1 - 1956 198 VAL CG1 C 21.38 0.169 2 - 1957 198 VAL CG2 C 24.18 0.084 2 - 1958 198 VAL N N 121.97 0.049 1 - 1959 199 TYR H H 7.52 0.012 1 - 1960 199 TYR HA H 4.09 0.008 1 - 1961 199 TYR HB2 H 3.07 0.009 2 - 1962 199 TYR HB3 H 3.39 0.015 2 - 1963 199 TYR HD1 H 7.00 0.007 3 - 1964 199 TYR HD2 H 7.00 0.007 3 - 1965 199 TYR HE1 H 6.69 0.004 3 - 1966 199 TYR HE2 H 6.69 0.004 3 - 1967 199 TYR C C 177.38 0.001 1 - 1968 199 TYR CA C 61.97 0.106 1 - 1969 199 TYR CB C 38.47 0.204 1 - 1970 199 TYR CD1 C 131.86 0.034 3 - 1971 199 TYR CD2 C 131.86 0.034 3 - 1972 199 TYR CE1 C 117.33 0.033 3 - 1973 199 TYR CE2 C 117.33 0.033 3 - 1974 199 TYR N N 118.29 0.107 1 - 1975 200 LEU H H 8.56 0.014 1 - 1976 200 LEU HA H 3.87 0.015 1 - 1977 200 LEU HB2 H 1.50 0.021 2 - 1978 200 LEU HB3 H 1.61 0.028 2 - 1979 200 LEU HD1 H 0.28 0.008 2 - 1980 200 LEU HD2 H 0.81 0.017 2 - 1981 200 LEU HG H 1.85 0.016 1 - 1982 200 LEU C C 179.71 0.010 1 - 1983 200 LEU CA C 58.51 0.137 1 - 1984 200 LEU CB C 41.78 0.265 1 - 1985 200 LEU CD1 C 24.70 0.096 2 - 1986 200 LEU CD2 C 23.19 0.104 2 - 1987 200 LEU CG C 26.50 0.095 1 - 1988 200 LEU N N 117.86 0.054 1 - 1989 201 ASP H H 9.72 0.008 1 - 1990 201 ASP HA H 4.19 0.008 1 - 1991 201 ASP HB2 H 2.63 0.015 2 - 1992 201 ASP HB3 H 3.22 0.023 2 - 1993 201 ASP C C 179.35 0.012 1 - 1994 201 ASP CA C 56.64 0.059 1 - 1995 201 ASP CB C 39.45 0.153 1 - 1996 201 ASP N N 120.92 0.049 1 - 1997 202 LEU H H 8.49 0.016 1 - 1998 202 LEU HA H 4.19 0.015 1 - 1999 202 LEU HB2 H 2.17 0.025 2 - 2000 202 LEU HB3 H 2.32 0.015 2 - 2001 202 LEU HD1 H 1.02 0.015 2 - 2002 202 LEU HD2 H 0.88 0.016 2 - 2003 202 LEU HG H 2.16 0.020 1 - 2004 202 LEU C C 180.69 0.006 1 - 2005 202 LEU CA C 58.68 0.070 1 - 2006 202 LEU CB C 41.54 0.338 1 - 2007 202 LEU CD1 C 23.11 0.074 2 - 2008 202 LEU CD2 C 25.99 0.107 2 - 2009 202 LEU CG C 27.37 0.135 1 - 2010 202 LEU N N 119.07 0.077 1 - 2011 203 VAL H H 8.40 0.008 1 - 2012 203 VAL HA H 3.59 0.009 1 - 2013 203 VAL HB H 2.29 0.012 1 - 2014 203 VAL HG1 H 1.00 0.019 2 - 2015 203 VAL HG2 H 1.04 0.029 2 - 2016 203 VAL C C 177.72 0.000 1 - 2017 203 VAL CA C 68.12 0.351 1 - 2018 203 VAL CB C 31.02 0.141 1 - 2019 203 VAL CG1 C 22.60 0.080 2 - 2020 203 VAL CG2 C 23.75 0.104 2 - 2021 203 VAL N N 119.66 0.075 1 - 2022 204 THR H H 9.40 0.012 1 - 2023 204 THR HA H 4.16 0.021 1 - 2024 204 THR HB H 4.66 0.015 1 - 2025 204 THR HG2 H 1.82 0.014 1 - 2026 204 THR CA C 65.26 0.180 1 - 2027 204 THR CB C 69.80 0.003 1 - 2028 204 THR CG2 C 24.76 0.089 1 - 2029 204 THR N N 110.60 0.100 1 - 2030 205 LYR H H 7.71 0.010 1 - 2031 205 LYR C C 177.33 0.000 1 - 2032 205 LYR CA C 58.53 0.048 1 - 2033 205 LYR CB C 34.85 0.167 1 - 2034 205 LYR N N 114.06 0.081 1 - 2035 206 VAL H H 7.84 0.014 1 - 2036 206 VAL HA H 4.24 0.032 1 - 2037 206 VAL HB H 2.63 0.012 1 - 2038 206 VAL HG1 H 1.02 0.016 2 - 2039 206 VAL HG2 H 1.42 0.015 2 - 2040 206 VAL C C 178.82 0.000 1 - 2041 206 VAL CA C 66.43 0.220 1 - 2042 206 VAL CB C 30.97 0.246 1 - 2043 206 VAL CG1 C 22.45 0.071 2 - 2044 206 VAL CG2 C 24.18 0.159 2 - 2045 206 VAL N N 120.75 0.086 1 - 2046 207 GLY H H 9.13 0.009 1 - 2047 207 GLY HA2 H 3.56 0.022 2 - 2048 207 GLY HA3 H 3.87 0.028 2 - 2049 207 GLY C C 175.18 0.011 1 - 2050 207 GLY CA C 48.51 0.131 1 - 2051 207 GLY N N 109.72 0.061 1 - 2052 208 PHE H H 7.50 0.015 1 - 2053 208 PHE HA H 3.87 0.026 1 - 2054 208 PHE HB2 H 3.01 0.008 2 - 2055 208 PHE HB3 H 3.25 0.010 2 - 2056 208 PHE HD1 H 6.99 0.011 3 - 2057 208 PHE HD2 H 6.99 0.011 3 - 2058 208 PHE C C 176.36 0.005 1 - 2059 208 PHE CA C 60.80 0.180 1 - 2060 208 PHE CB C 40.52 0.045 1 - 2061 208 PHE N N 121.06 0.048 1 - 2062 209 GLY H H 8.07 0.011 1 - 2063 209 GLY C C 175.58 0.013 1 - 2064 209 GLY CA C 48.07 0.072 1 - 2065 209 GLY N N 103.71 0.060 1 - 2066 210 PHE H H 9.17 0.011 1 - 2067 210 PHE HA H 4.60 0.018 1 - 2068 210 PHE HB2 H 3.41 0.013 2 - 2069 210 PHE HB3 H 3.54 0.013 2 - 2070 210 PHE HD1 H 7.55 0.010 3 - 2071 210 PHE HD2 H 7.55 0.010 3 - 2072 210 PHE HE1 H 7.24 0.015 3 - 2073 210 PHE HE2 H 7.24 0.015 3 - 2074 210 PHE HZ H 7.08 0.009 1 - 2075 210 PHE C C 178.74 0.002 1 - 2076 210 PHE CA C 62.24 0.131 1 - 2077 210 PHE CB C 38.33 0.207 1 - 2078 210 PHE CD1 C 130.97 0.114 3 - 2079 210 PHE CD2 C 130.97 0.114 3 - 2080 210 PHE CE1 C 130.66 0.057 3 - 2081 210 PHE CE2 C 130.66 0.057 3 - 2082 210 PHE CZ C 128.65 0.181 1 - 2083 210 PHE N N 121.43 0.071 1 - 2084 211 ILE H H 8.48 0.012 1 - 2085 211 ILE HA H 3.84 0.014 1 - 2086 211 ILE HB H 2.07 0.021 1 - 2087 211 ILE HD1 H 0.92 0.021 1 - 2088 211 ILE HG12 H 1.25 0.020 2 - 2089 211 ILE HG13 H 1.98 0.023 2 - 2090 211 ILE HG2 H 0.86 0.017 1 - 2091 211 ILE C C 179.02 0.000 1 - 2092 211 ILE CA C 65.02 0.164 1 - 2093 211 ILE CB C 36.76 0.252 1 - 2094 211 ILE CD1 C 13.74 0.098 1 - 2095 211 ILE CG1 C 29.24 0.199 1 - 2096 211 ILE CG2 C 17.13 0.098 1 - 2097 211 ILE N N 120.90 0.082 1 - 2098 212 ALA H H 7.83 0.015 1 - 2099 212 ALA HA H 4.14 0.020 1 - 2100 212 ALA HB H 1.45 0.017 1 - 2101 212 ALA C C 178.91 0.008 1 - 2102 212 ALA CA C 55.30 0.134 1 - 2103 212 ALA CB C 17.53 0.221 1 - 2104 212 ALA N N 121.89 0.079 1 - 2105 213 LEU H H 8.63 0.011 1 - 2106 213 LEU HA H 4.12 0.018 1 - 2107 213 LEU HB2 H 1.85 0.013 2 - 2108 213 LEU HB3 H 2.13 0.023 2 - 2109 213 LEU HD1 H 1.09 0.017 2 - 2110 213 LEU HD2 H 1.10 0.016 2 - 2111 213 LEU HG H 2.16 0.023 1 - 2112 213 LEU C C 180.59 0.008 1 - 2113 213 LEU CA C 58.03 0.088 1 - 2114 213 LEU CB C 41.66 0.318 1 - 2115 213 LEU CD1 C 23.91 0.111 2 - 2116 213 LEU CD2 C 25.22 0.121 2 - 2117 213 LEU CG C 27.36 0.122 1 - 2118 213 LEU N N 116.94 0.088 1 - 2119 214 ASP H H 8.41 0.012 1 - 2120 214 ASP HA H 4.58 0.008 1 - 2121 214 ASP HB2 H 2.83 0.008 1 - 2122 214 ASP HB3 H 2.83 0.008 1 - 2123 214 ASP C C 178.10 0.012 1 - 2124 214 ASP CA C 57.15 0.071 1 - 2125 214 ASP CB C 41.90 0.082 1 - 2126 214 ASP N N 120.51 0.099 1 - 2127 215 ALA H H 7.94 0.013 1 - 2128 215 ALA HA H 4.43 0.018 1 - 2129 215 ALA HB H 1.67 0.016 1 - 2130 215 ALA C C 179.92 0.009 1 - 2131 215 ALA CA C 53.68 0.160 1 - 2132 215 ALA CB C 19.57 0.226 1 - 2133 215 ALA N N 120.91 0.050 1 - 2134 216 ALA H H 8.25 0.012 1 - 2135 216 ALA HA H 4.07 0.012 1 - 2136 216 ALA HB H 1.69 0.017 1 - 2137 216 ALA C C 179.60 0.007 1 - 2138 216 ALA CA C 55.32 0.105 1 - 2139 216 ALA CB C 18.16 0.194 1 - 2140 216 ALA N N 120.80 0.070 1 - 2141 217 ALA H H 8.25 0.010 1 - 2142 217 ALA HA H 4.29 0.017 1 - 2143 217 ALA HB H 1.72 0.008 1 - 2144 217 ALA C C 180.81 0.002 1 - 2145 217 ALA CA C 54.90 0.061 1 - 2146 217 ALA CB C 18.14 0.187 1 - 2147 217 ALA N N 119.27 0.048 1 - 2148 218 THR H H 7.97 0.017 1 - 2149 218 THR HA H 4.26 0.021 1 - 2150 218 THR HB H 4.45 0.005 1 - 2151 218 THR HG2 H 1.38 0.017 1 - 2152 218 THR C C 176.51 0.000 1 - 2153 218 THR CA C 65.04 0.062 1 - 2154 218 THR CB C 68.86 0.147 1 - 2155 218 THR CG2 C 21.72 0.068 1 - 2156 218 THR N N 113.81 0.097 1 - 2157 219 LEU H H 8.04 0.013 1 - 2158 219 LEU HA H 4.27 0.014 1 - 2159 219 LEU HB2 H 1.65 0.018 2 - 2160 219 LEU HB3 H 1.95 0.004 2 - 2161 219 LEU HD1 H 0.83 0.017 2 - 2162 219 LEU HD2 H 0.85 0.011 2 - 2163 219 LEU HG H 1.85 0.014 1 - 2164 219 LEU C C 179.00 0.002 1 - 2165 219 LEU CA C 57.04 0.126 1 - 2166 219 LEU CB C 41.59 0.308 1 - 2167 219 LEU CD1 C 23.00 0.129 2 - 2168 219 LEU CD2 C 25.04 0.061 2 - 2169 219 LEU CG C 26.72 0.109 1 - 2170 219 LEU N N 121.84 0.049 1 - 2171 220 ARG H H 8.00 0.014 1 - 2172 220 ARG HA H 4.29 0.018 1 - 2173 220 ARG HD2 H 3.40 0.006 1 - 2174 220 ARG HD3 H 3.40 0.006 1 - 2175 220 ARG C C 177.58 0.009 1 - 2176 220 ARG CA C 57.77 0.060 1 - 2177 220 ARG CB C 29.88 0.017 1 - 2178 220 ARG N N 118.24 0.084 1 - 2179 221 ALA H H 7.86 0.012 1 - 2180 221 ALA HA H 4.44 0.015 1 - 2181 221 ALA HB H 1.64 0.005 1 - 2182 221 ALA C C 178.83 0.002 1 - 2183 221 ALA CA C 53.20 0.120 1 - 2184 221 ALA CB C 18.88 0.201 1 - 2185 221 ALA N N 122.19 0.034 1 - 2186 222 GLU H H 8.12 0.009 1 - 2187 222 GLU HA H 4.38 0.028 1 - 2188 222 GLU HB2 H 2.16 0.008 1 - 2189 222 GLU HB3 H 2.16 0.008 1 - 2190 222 GLU HG2 H 2.37 0.015 2 - 2191 222 GLU HG3 H 2.47 0.015 2 - 2192 222 GLU C C 177.17 0.021 1 - 2193 222 GLU CA C 57.14 0.070 1 - 2194 222 GLU CB C 29.84 0.242 1 - 2195 222 GLU N N 118.48 0.079 1 - 2196 223 HIS H H 8.29 0.005 1 - 2197 223 HIS HA H 4.90 0.005 1 - 2198 223 HIS HB2 H 3.36 0.011 2 - 2199 223 HIS HB3 H 3.53 0.007 2 - 2200 223 HIS HD2 H 7.43 0.002 1 - 2201 223 HIS C C 175.75 0.014 1 - 2202 223 HIS CA C 55.63 0.136 1 - 2203 223 HIS CB C 29.34 0.164 1 - 2204 223 HIS CD2 C 120.39 0.156 1 - 2205 223 HIS N N 117.93 0.132 1 - 2206 224 GLY H H 8.37 0.006 1 - 2207 224 GLY HA2 H 4.17 0.013 1 - 2208 224 GLY HA3 H 4.17 0.013 1 - 2209 224 GLY C C 174.65 0.000 1 - 2210 224 GLY CA C 45.59 0.089 1 - 2211 224 GLY N N 109.36 0.059 1 - 2212 225 GLU H H 8.45 0.010 1 - 2213 225 GLU HA H 4.53 0.008 1 - 2214 225 GLU HB2 H 2.12 0.014 2 - 2215 225 GLU HB3 H 2.25 0.006 2 - 2216 225 GLU HG2 H 2.45 0.009 1 - 2217 225 GLU HG3 H 2.45 0.009 1 - 2218 225 GLU C C 176.92 0.012 1 - 2219 225 GLU CA C 56.51 0.003 1 - 2220 225 GLU CB C 30.26 0.204 1 - 2221 225 GLU N N 120.85 0.071 1 - 2222 226 SER H H 8.40 0.009 1 - 2223 226 SER HB2 H 4.06 0.001 1 - 2224 226 SER HB3 H 4.06 0.001 1 - 2225 226 SER C C 175.04 0.000 1 - 2226 226 SER CA C 58.14 0.021 1 - 2227 226 SER CB C 63.44 0.023 1 - 2228 226 SER N N 116.48 0.045 1 - 2229 227 LEU H H 8.35 0.002 1 - 2230 227 LEU HA H 4.49 0.009 1 - 2231 227 LEU HB2 H 1.75 0.021 2 - 2232 227 LEU HB3 H 1.77 0.010 2 - 2233 227 LEU HD1 H 1.01 0.016 2 - 2234 227 LEU HD2 H 1.04 0.019 2 - 2235 227 LEU HG H 1.78 0.013 1 - 2236 227 LEU C C 177.32 0.016 1 - 2237 227 LEU CA C 55.10 0.027 1 - 2238 227 LEU CB C 42.10 0.332 1 - 2239 227 LEU CD1 C 23.43 0.092 2 - 2240 227 LEU CD2 C 25.00 0.031 2 - 2241 227 LEU CG C 26.90 0.066 1 - 2242 227 LEU N N 124.23 0.045 1 - 2243 228 ALA H H 8.22 0.007 1 - 2244 228 ALA HA H 4.49 0.010 1 - 2245 228 ALA HB H 1.55 0.009 1 - 2246 228 ALA C C 178.48 0.003 1 - 2247 228 ALA CA C 52.47 0.057 1 - 2248 228 ALA CB C 19.06 0.256 1 - 2249 228 ALA N N 123.91 0.037 1 - 2250 229 GLY H H 8.34 0.008 1 - 2251 229 GLY HA2 H 4.12 0.015 1 - 2252 229 GLY HA3 H 4.12 0.015 1 - 2253 229 GLY C C 174.54 0.010 1 - 2254 229 GLY CA C 45.29 0.078 1 - 2255 229 GLY N N 108.18 0.052 1 - 2256 230 VAL H H 7.95 0.012 1 - 2257 230 VAL HA H 4.35 0.011 1 - 2258 230 VAL HB H 2.27 0.013 1 - 2259 230 VAL HG1 H 1.08 0.012 2 - 2260 230 VAL HG2 H 1.08 0.010 2 - 2261 230 VAL C C 176.23 0.023 1 - 2262 230 VAL CA C 62.02 0.134 1 - 2263 230 VAL CB C 32.56 0.223 1 - 2264 230 VAL CG1 C 20.30 0.048 2 - 2265 230 VAL CG2 C 21.30 0.050 2 - 2266 230 VAL N N 118.49 0.120 1 - 2267 231 ASP H H 8.50 0.010 1 - 2268 231 ASP HA H 4.87 0.000 1 - 2269 231 ASP HB2 H 2.81 0.000 2 - 2270 231 ASP HB3 H 2.90 0.013 2 - 2271 231 ASP C C 176.74 0.008 1 - 2272 231 ASP CA C 54.28 0.014 1 - 2273 231 ASP CB C 40.81 0.031 1 - 2274 231 ASP N N 123.50 0.020 1 - 2275 232 THR H H 8.12 0.009 1 - 2276 232 THR HA H 4.49 0.005 1 - 2277 232 THR HB H 4.44 0.021 1 - 2278 232 THR HG2 H 1.35 0.020 1 - 2279 232 THR C C 174.72 0.025 1 - 2280 232 THR CA C 61.75 0.120 1 - 2281 232 THR CB C 69.49 0.121 1 - 2282 232 THR CG2 C 21.34 0.081 1 - 2283 232 THR N N 113.63 0.089 1 - 2284 233 ASP H H 8.44 0.004 1 - 2285 233 ASP HA H 4.86 0.009 1 - 2286 233 ASP HB2 H 2.85 0.020 1 - 2287 233 ASP HB3 H 2.85 0.020 1 - 2288 233 ASP C C 176.38 0.021 1 - 2289 233 ASP CA C 54.36 0.077 1 - 2290 233 ASP CB C 40.86 0.024 1 - 2291 233 ASP N N 122.73 0.046 1 - 2292 234 THR H H 8.12 0.009 1 - 2293 234 THR HA H 4.71 0.006 1 - 2294 234 THR HB H 4.28 0.017 1 - 2295 234 THR HG2 H 1.37 0.007 1 - 2296 234 THR C C 173.23 0.000 1 - 2297 234 THR CA C 59.72 0.070 1 - 2298 234 THR CB C 69.69 0.092 1 - 2299 234 THR CG2 C 21.42 0.137 1 - 2300 234 THR N N 116.56 0.104 1 - 2301 235 PRO C C 176.96 0.000 1 - 2302 235 PRO CA C 63.04 0.000 1 - 2303 235 PRO CB C 31.42 0.000 1 - 2304 236 ALA H H 8.36 0.010 1 - 2305 236 ALA HA H 4.47 0.008 1 - 2306 236 ALA HB H 1.54 0.009 1 - 2307 236 ALA C C 178.24 0.016 1 - 2308 236 ALA CA C 52.40 0.089 1 - 2309 236 ALA CB C 18.87 0.266 1 - 2310 236 ALA N N 124.25 0.082 1 - 2311 237 VAL H H 8.00 0.012 1 - 2312 237 VAL HA H 4.22 0.012 1 - 2313 237 VAL HB H 2.23 0.012 1 - 2314 237 VAL HG1 H 1.08 0.013 2 - 2315 237 VAL HG2 H 1.09 0.014 2 - 2316 237 VAL C C 176.39 0.025 1 - 2317 237 VAL CA C 62.25 0.115 1 - 2318 237 VAL CB C 32.36 0.221 1 - 2319 237 VAL CG1 C 20.45 0.005 2 - 2320 237 VAL CG2 C 21.31 0.119 2 - 2321 237 VAL N N 118.56 0.132 1 - 2322 238 ALA H H 8.30 0.011 1 - 2323 238 ALA HA H 4.47 0.015 1 - 2324 238 ALA HB H 1.53 0.012 1 - 2325 238 ALA C C 177.70 0.006 1 - 2326 238 ALA CA C 52.48 0.040 1 - 2327 238 ALA CB C 19.02 0.284 1 - 2328 238 ALA N N 126.55 0.056 1 - 2329 239 ASP H H 8.22 0.008 1 - 2330 239 ASP HB2 H 2.82 0.000 2 - 2331 239 ASP HB3 H 2.91 0.003 2 - 2332 239 ASP C C 176.78 0.001 1 - 2333 239 ASP CA C 54.12 0.015 1 - 2334 239 ASP CB C 40.67 0.028 1 - 2335 239 ASP N N 119.22 0.073 1 - 2336 240 LEU H H 8.17 0.005 1 - 2337 240 LEU HA H 4.34 0.011 1 - 2338 240 LEU HB2 H 1.75 0.031 2 - 2339 240 LEU HB3 H 1.78 0.009 2 - 2340 240 LEU HD1 H 1.00 0.011 2 - 2341 240 LEU HD2 H 1.05 0.019 2 - 2342 240 LEU HG H 1.78 0.006 1 - 2343 240 LEU C C 178.16 0.000 1 - 2344 240 LEU CA C 55.74 0.036 1 - 2345 240 LEU CB C 42.09 0.315 1 - 2346 240 LEU CD1 C 23.43 0.074 2 - 2347 240 LEU CD2 C 24.99 0.023 2 - 2348 240 LEU CG C 26.95 0.008 1 - 2349 240 LEU N N 122.17 0.032 1 - 2350 241 GLU H H 8.28 0.004 1 - 2351 241 GLU HA H 4.34 0.015 1 - 2352 241 GLU HB2 H 2.04 0.005 1 - 2353 241 GLU HB3 H 2.04 0.005 1 - 2354 241 GLU HG2 H 2.32 0.000 1 - 2355 241 GLU HG3 H 2.32 0.000 1 - 2356 241 GLU C C 176.89 0.000 1 - 2357 241 GLU CA C 56.75 0.000 1 - 2358 241 GLU CB C 29.41 0.000 1 - 2359 241 GLU N N 119.39 0.172 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr16690.str.corr b/train_model/shifts/bmr16690.str.corr deleted file mode 100644 index 53ae29d..0000000 --- a/train_model/shifts/bmr16690.str.corr +++ /dev/null @@ -1,1470 +0,0 @@ -data_16690 - -#Corrected using PDB structure: 1YW5A -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 72 H CB 37.82 32.37 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A -0.19 0.01 0.01 0.14 0.11 -# -#bmr16690.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr16690.str file): -#HA CA CB CO N HN -#N/A -0.09 -0.09 +0.01 +0.14 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A +/-0.12 +/-0.14 +/-0.14 +/-0.27 +/-0.06 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A 0.968 0.995 0.782 0.846 0.673 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A 0.769 0.879 0.893 1.743 0.379 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Backbone 1H, 13C and 15N chemical shift assignments for the prolyl isomerase Ess1 from Candida albicans -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 McNaughton Lynn . . - 2 Li Zhong . . - 3 'Van Roey' Patrick . . - 4 Hanes Steven D. . - 5 LeMaster David M. . - - stop_ - - _BMRB_accession_number 16690 - _BMRB_flat_file_name bmr16690.str - _Entry_type new - _Submission_date 2010-01-22 - _Accession_date 2010-01-22 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details . - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 165 - '13C chemical shifts' 498 - '15N chemical shifts' 165 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2010-05-05 original author . - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_citation_1 - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title 'Restricted domain mobility in the Candida albicans Ess1 prolyl isomerase.' - _Citation_status published - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID 20304107 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 McNaughton Lynn . . - 2 Li Zhong . . - 3 'Van Roey' Patrick . . - 4 Hanes Steven D. . - 5 Lemaster David M. . - - stop_ - - _Journal_abbreviation 'Biochim. Biophys. Acta, Proteins Proteomics' - _Journal_name_full 'Biochimica et biophysica acta, Proteins and Proteomics' - _Journal_volume . - _Journal_issue . - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first . - _Page_last . - _Year 2010 - _Details . - - loop_ - _Keyword - - 'prolyl isomerase' - NMR - flexibility - 'chemical shift' - '15N relaxation' - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name 'C. albicans Ess1 prolyl isomerase' - _Enzyme_commission_number 'EC: 5.2.1.8' - - loop_ - _Mol_system_component_name - _Mol_label - - 'C. albicans Ess1 prolyl isomerase' $entity - - stop_ - - _System_molecular_weight 19855 - _System_physical_state native - _System_oligomer_state ? - _System_paramagnetic no - _System_thiol_state . - - loop_ - _Magnetic_equivalence_ID - _Magnetically_equivalent_system_component - - 1 'C. albicans Ess1 prolyl isomerase' - - stop_ - - loop_ - _Biological_function - - 'prolyl isomerase' - - stop_ - - _Database_query_date . - _Details . - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_entity - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common 'C. albicans Ess1 prolyl isomerase' - _Molecular_mass 19855 - _Mol_thiol_state 'all free' - - loop_ - _Biological_function - - 'prolyl isomerase' - - stop_ - - _Details . - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 180 - _Mol_residue_sequence -; -GSHMASTSTGLPPNWTIRVS -RSHNKEYFLNQSTNESSWDP -PYGTDKEVLNAYIAKFKNNG -YKPLVNEDGQVRVSHLLIKN -NQSRKPKSWKSPDGISRTRD -ESIQILKKHLERILSGEVKL -SELANTESDCSSHDRGGDLG -FFSKGQMQPPFEEAAFNLHV -GEVSNIIETNSGVHILQRTG -; - - loop_ - _Residue_seq_code - _Residue_author_seq_code - _Residue_label - - 1 -2 GLY 2 -1 SER 3 0 HIS 4 1 MET 5 2 ALA - 6 3 SER 7 4 THR 8 5 SER 9 6 THR 10 7 GLY - 11 8 LEU 12 9 PRO 13 10 PRO 14 11 ASN 15 12 TRP - 16 13 THR 17 14 ILE 18 15 ARG 19 16 VAL 20 17 SER - 21 18 ARG 22 19 SER 23 20 HIS 24 21 ASN 25 22 LYS - 26 23 GLU 27 24 TYR 28 25 PHE 29 26 LEU 30 27 ASN - 31 28 GLN 32 29 SER 33 30 THR 34 31 ASN 35 32 GLU - 36 33 SER 37 34 SER 38 35 TRP 39 36 ASP 40 37 PRO - 41 38 PRO 42 39 TYR 43 40 GLY 44 41 THR 45 42 ASP - 46 43 LYS 47 44 GLU 48 45 VAL 49 46 LEU 50 47 ASN - 51 48 ALA 52 49 TYR 53 50 ILE 54 51 ALA 55 52 LYS - 56 53 PHE 57 54 LYS 58 55 ASN 59 56 ASN 60 57 GLY - 61 58 TYR 62 59 LYS 63 60 PRO 64 61 LEU 65 62 VAL - 66 63 ASN 67 64 GLU 68 65 ASP 69 66 GLY 70 67 GLN - 71 68 VAL 72 69 ARG 73 70 VAL 74 71 SER 75 72 HIS - 76 73 LEU 77 74 LEU 78 75 ILE 79 76 LYS 80 77 ASN - 81 78 ASN 82 79 GLN 83 80 SER 84 81 ARG 85 82 LYS - 86 83 PRO 87 84 LYS 88 85 SER 89 86 TRP 90 87 LYS - 91 88 SER 92 89 PRO 93 90 ASP 94 91 GLY 95 92 ILE - 96 93 SER 97 94 ARG 98 95 THR 99 96 ARG 100 97 ASP - 101 98 GLU 102 99 SER 103 100 ILE 104 101 GLN 105 102 ILE - 106 103 LEU 107 104 LYS 108 105 LYS 109 106 HIS 110 107 LEU - 111 108 GLU 112 109 ARG 113 110 ILE 114 111 LEU 115 112 SER - 116 113 GLY 117 114 GLU 118 115 VAL 119 116 LYS 120 117 LEU - 121 118 SER 122 119 GLU 123 120 LEU 124 121 ALA 125 122 ASN - 126 123 THR 127 124 GLU 128 125 SER 129 126 ASP 130 127 CYS - 131 128 SER 132 129 SER 133 130 HIS 134 131 ASP 135 132 ARG - 136 133 GLY 137 134 GLY 138 135 ASP 139 136 LEU 140 137 GLY - 141 138 PHE 142 139 PHE 143 140 SER 144 141 LYS 145 142 GLY - 146 143 GLN 147 144 MET 148 145 GLN 149 146 PRO 150 147 PRO - 151 148 PHE 152 149 GLU 153 150 GLU 154 151 ALA 155 152 ALA - 156 153 PHE 157 154 ASN 158 155 LEU 159 156 HIS 160 157 VAL - 161 158 GLY 162 159 GLU 163 160 VAL 164 161 SER 165 162 ASN - 166 163 ILE 167 164 ILE 168 165 GLU 169 166 THR 170 167 ASN - 171 168 SER 172 169 GLY 173 170 VAL 174 171 HIS 175 172 ILE - 176 173 LEU 177 174 GLN 178 175 ARG 179 176 THR 180 177 GLY - - stop_ - - _Sequence_homology_query_date 2010-05-08 - _Sequence_homology_query_revised_last_date 2010-05-08 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1YW5 "Peptidyl-Prolyl Isomerase Ess1 From Candida Albicans" 98.33 177 100.00 100.00 4.00e-100 - GB AAK00626 "peptidyl prolyl cis/trans isomerase [Candida albicans]" 98.33 177 100.00 100.00 4.00e-100 - GB EAK91142 "hypothetical protein CaO19.5196 [Candida albicans SC5314]" 98.33 177 100.00 100.00 4.00e-100 - GB EAK91153 "hypothetical protein CaO19.12663 [Candida albicans SC5314]" 98.33 177 100.00 100.00 4.00e-100 - GB EEQ42732 "peptidyl-prolyl cis-trans isomerase 1 [Candida albicans WO-1]" 98.33 177 100.00 100.00 4.00e-100 - REF XP_710404 "hypothetical protein CaO19.5196 [Candida albicans SC5314]" 98.33 177 100.00 100.00 4.00e-100 - REF XP_710415 "hypothetical protein CaO19.12663 [Candida albicans SC5314]" 98.33 177 100.00 100.00 4.00e-100 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - _Gene_mnemonic - - $entity 'Candida albicans' 5476 Eukaryota Fungi Candida albicans ESS1 - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Variant - _Vector_name - - $entity 'recombinant technology' . Escherichia coli K-12 BL21(DE3) pET28a - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $entity 0.5 mM '[U-13C; U-15N]' - H2O 93 % 'natural abundance' - D2O 7 % 'natural abundance' - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_Felix - _Saveframe_category software - - _Name Felix - _Version 2000 - - loop_ - _Vendor - _Address - _Electronic_address - - 'Accelrys Software Inc.' . . - - stop_ - - loop_ - _Task - - processing - - stop_ - - _Details . - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 800 - _Details . - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_2D_1H-15N_HSQC_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $sample_1 - -save_ - - -save_3D_CBCA(CO)NH_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D CBCA(CO)NH' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCO_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCO' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCACB_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCACB' - _Sample_label $sample_1 - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details '50 mM potassium phosphate + 5 mM dithiothreitol-d10' - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 298 0.1 K - pH 6.5 0.1 pH - pressure 1 . atm - 'ionic strength' 0.05 0.005 M - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 - DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 - DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# The values other than 1 are used for those atoms with different # -# chemical shifts that cannot be assigned to stereospecific atoms # -# or to specific residues or chains. # -# # -# Index Value Definition # -# # -# 1 Unique (including isolated methyl protons, # -# geminal atoms, and geminal methyl # -# groups with identical chemical shifts) # -# (e.g. ILE HD11, HD12, HD13 protons) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups (e.g. ASP HB2 and HB3 # -# protons, LEU CD1 and CD2 carbons, or # -# LEU HD11, HD12, HD13 and HD21, HD22, # -# HD23 methyl protons) # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. TYR HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. LYS HG and # -# HD protons or TRP HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # -# 6 Intermolecular ambiguities (e.g. ASP 31 CA # -# in monomer 1 and ASP 31 CA in monomer 2 # -# of an asymmetrical homodimer, duplex # -# DNA assignments, or other assignments # -# that may apply to atoms in one or more # -# molecule in the molecular assembly) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Software_label - - $Felix - - stop_ - - loop_ - _Experiment_label - - '2D 1H-15N HSQC' - '3D CBCA(CO)NH' - '3D HNCO' - '3D HNCACB' - - stop_ - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name 'C. albicans Ess1 prolyl isomerase' - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 MET H H 8.30 0.01 1 - 2 1 MET C C 175.70 0.1 1 - 3 1 MET CA C 55.11 0.1 1 - 4 1 MET CB C 32.59 0.1 1 - 5 1 MET N N 121.93 0.2 1 - 6 2 ALA H H 8.43 0.01 1 - 7 2 ALA C C 178.32 0.1 1 - 8 2 ALA CA C 52.26 0.1 1 - 9 2 ALA CB C 19.02 0.1 1 - 10 2 ALA N N 125.63 0.2 1 - 11 3 SER H H 8.50 0.01 1 - 12 3 SER C C 175.25 0.1 1 - 13 3 SER CA C 59.25 0.1 1 - 14 3 SER CB C 63.81 0.1 1 - 15 3 SER N N 116.42 0.2 1 - 16 4 THR H H 7.74 0.01 1 - 17 4 THR C C 173.73 0.1 1 - 18 4 THR CA C 61.02 0.1 1 - 19 4 THR CB C 68.63 0.1 1 - 20 4 THR N N 109.41 0.2 1 - 21 5 SER H H 7.67 0.01 1 - 22 5 SER C C 173.71 0.1 1 - 23 5 SER CA C 59.13 0.1 1 - 24 5 SER CB C 63.53 0.1 1 - 25 5 SER N N 116.43 0.2 1 - 26 6 THR H H 8.34 0.01 1 - 27 6 THR C C 174.06 0.1 1 - 28 6 THR CA C 62.12 0.1 1 - 29 6 THR CB C 70.48 0.1 1 - 30 6 THR N N 113.48 0.2 1 - 31 7 GLY H H 7.40 0.01 1 - 32 7 GLY C C 175.26 0.1 1 - 33 7 GLY CA C 45.05 0.1 1 - 34 7 GLY N N 103.89 0.2 1 - 35 8 LEU H H 7.77 0.01 1 - 36 8 LEU C C 174.29 0.1 1 - 37 8 LEU CA C 53.55 0.1 1 - 38 8 LEU CB C 40.79 0.1 1 - 39 8 LEU N N 121.62 0.2 1 - 40 10 PRO C C 176.94 0.1 1 - 41 10 PRO CA C 64.26 0.1 1 - 42 10 PRO CB C 31.87 0.1 1 - 43 11 ASN H H 8.58 0.01 1 - 44 11 ASN C C 173.73 0.1 1 - 45 11 ASN CA C 55.98 0.1 1 - 46 11 ASN CB C 37.65 0.1 1 - 47 11 ASN N N 112.76 0.2 1 - 48 12 TRP H H 7.52 0.01 1 - 49 12 TRP C C 175.83 0.1 1 - 50 12 TRP CA C 56.81 0.1 1 - 51 12 TRP CB C 31.61 0.1 1 - 52 12 TRP N N 118.15 0.2 1 - 53 13 THR H H 9.37 0.01 1 - 54 13 THR C C 171.73 0.1 1 - 55 13 THR CA C 58.76 0.1 1 - 56 13 THR CB C 70.55 0.1 1 - 57 13 THR N N 116.41 0.2 1 - 58 14 ILE H H 7.48 0.01 1 - 59 14 ILE C C 174.41 0.1 1 - 60 14 ILE CA C 59.77 0.1 1 - 61 14 ILE CB C 40.91 0.1 1 - 62 14 ILE N N 122.54 0.2 1 - 63 15 ARG H H 8.24 0.01 1 - 64 15 ARG C C 173.45 0.1 1 - 65 15 ARG CA C 51.75 0.1 1 - 66 15 ARG CB C 33.91 0.1 1 - 67 15 ARG N N 126.77 0.2 1 - 68 16 VAL H H 8.16 0.01 1 - 69 16 VAL C C 176.13 0.1 1 - 70 16 VAL CA C 61.54 0.1 1 - 71 16 VAL CB C 34.31 0.1 1 - 72 16 VAL N N 116.34 0.2 1 - 73 17 SER H H 8.86 0.01 1 - 74 17 SER CA C 56.49 0.1 1 - 75 17 SER CB C 63.10 0.1 1 - 76 17 SER N N 121.94 0.2 1 - 77 20 HIS C C 174.22 0.1 1 - 78 20 HIS CA C 56.43 0.1 1 - 79 20 HIS CB C 30.50 0.1 1 - 80 21 ASN H H 7.92 0.01 1 - 81 21 ASN C C 173.50 0.1 1 - 82 21 ASN CA C 53.68 0.1 1 - 83 21 ASN CB C 37.04 0.1 1 - 84 21 ASN N N 118.58 0.2 1 - 85 22 LYS H H 7.40 0.01 1 - 86 22 LYS C C 174.01 0.1 1 - 87 22 LYS CA C 56.03 0.1 1 - 88 22 LYS CB C 36.58 0.1 1 - 89 22 LYS N N 115.66 0.2 1 - 90 23 GLU H H 10.17 0.01 1 - 91 23 GLU C C 173.33 0.1 1 - 92 23 GLU CA C 56.04 0.1 1 - 93 23 GLU CB C 28.83 0.1 1 - 94 23 GLU N N 127.42 0.2 1 - 95 24 TYR H H 8.49 0.01 1 - 96 24 TYR C C 170.54 0.1 1 - 97 24 TYR CA C 55.10 0.1 1 - 98 24 TYR CB C 38.18 0.1 1 - 99 24 TYR N N 116.43 0.2 1 - 100 25 PHE H H 8.47 0.01 1 - 101 25 PHE C C 173.80 0.1 1 - 102 25 PHE CA C 56.47 0.1 1 - 103 25 PHE CB C 40.88 0.1 1 - 104 25 PHE N N 117.39 0.2 1 - 105 26 LEU H H 8.53 0.01 1 - 106 26 LEU C C 173.84 0.1 1 - 107 26 LEU CA C 52.98 0.1 1 - 108 26 LEU CB C 47.03 0.1 1 - 109 26 LEU N N 125.04 0.2 1 - 110 27 ASN H H 8.39 0.01 1 - 111 27 ASN C C 176.09 0.1 1 - 112 27 ASN CA C 50.81 0.1 1 - 113 27 ASN CB C 36.77 0.1 1 - 114 27 ASN N N 127.77 0.2 1 - 115 28 GLN H H 8.93 0.01 1 - 116 28 GLN C C 176.11 0.1 1 - 117 28 GLN CA C 59.16 0.1 1 - 118 28 GLN CB C 31.02 0.1 1 - 119 28 GLN N N 122.20 0.2 1 - 120 29 SER H H 8.25 0.01 1 - 121 29 SER C C 176.12 0.1 1 - 122 29 SER CA C 59.66 0.1 1 - 123 29 SER CB C 64.38 0.1 1 - 124 29 SER N N 111.62 0.2 1 - 125 30 THR H H 7.01 0.01 1 - 126 30 THR C C 176.11 0.1 1 - 127 30 THR CA C 60.66 0.1 1 - 128 30 THR CB C 70.49 0.1 1 - 129 30 THR N N 107.29 0.2 1 - 130 31 ASN H H 8.26 0.01 1 - 131 31 ASN C C 174.00 0.1 1 - 132 31 ASN CA C 55.06 0.1 1 - 133 31 ASN CB C 37.60 0.1 1 - 134 31 ASN N N 117.31 0.2 1 - 135 32 GLU H H 7.44 0.01 1 - 136 32 GLU C C 174.32 0.1 1 - 137 32 GLU CA C 56.51 0.1 1 - 138 32 GLU CB C 31.08 0.1 1 - 139 32 GLU N N 119.34 0.2 1 - 140 33 SER H H 8.35 0.01 1 - 141 33 SER C C 174.26 0.1 1 - 142 33 SER CA C 56.36 0.1 1 - 143 33 SER CB C 66.25 0.1 1 - 144 33 SER N N 116.71 0.2 1 - 145 34 SER H H 9.24 0.01 1 - 146 34 SER C C 174.63 0.1 1 - 147 34 SER CA C 56.52 0.1 1 - 148 34 SER CB C 65.73 0.1 1 - 149 34 SER N N 115.27 0.2 1 - 150 35 TRP H H 8.75 0.01 1 - 151 35 TRP C C 176.15 0.1 1 - 152 35 TRP CA C 58.78 0.1 1 - 153 35 TRP CB C 29.72 0.1 1 - 154 35 TRP N N 125.63 0.2 1 - 155 36 ASP H H 8.00 0.01 1 - 156 36 ASP C C 173.19 0.1 1 - 157 36 ASP CA C 51.14 0.1 1 - 158 36 ASP CB C 41.41 0.1 1 - 159 36 ASP N N 117.17 0.2 1 - 160 38 PRO C C 177.38 0.1 1 - 161 38 PRO CA C 60.67 0.1 1 - 162 38 PRO CB C 31.90 0.1 1 - 163 39 TYR H H 8.58 0.01 1 - 164 39 TYR C C 175.78 0.1 1 - 165 39 TYR CA C 60.26 0.1 1 - 166 39 TYR CB C 37.63 0.1 1 - 167 39 TYR N N 123.52 0.2 1 - 168 40 GLY H H 7.98 0.01 1 - 169 40 GLY C C 174.84 0.1 1 - 170 40 GLY CA C 43.75 0.1 1 - 171 40 GLY N N 114.38 0.2 1 - 172 41 THR H H 7.15 0.01 1 - 173 41 THR C C 173.83 0.1 1 - 174 41 THR CA C 64.42 0.1 1 - 175 41 THR CB C 69.49 0.1 1 - 176 41 THR N N 118.83 0.2 1 - 177 42 ASP H H 8.53 0.01 1 - 178 42 ASP C C 175.21 0.1 1 - 179 42 ASP CA C 53.10 0.1 1 - 180 42 ASP CB C 39.49 0.1 1 - 181 42 ASP N N 127.17 0.2 1 - 182 43 LYS H H 8.34 0.01 1 - 183 43 LYS C C 177.72 0.1 1 - 184 43 LYS CA C 59.66 0.1 1 - 185 43 LYS CB C 31.87 0.1 1 - 186 43 LYS N N 126.18 0.2 1 - 187 44 GLU H H 8.04 0.01 1 - 188 44 GLU C C 180.00 0.1 1 - 189 44 GLU CA C 59.30 0.1 1 - 190 44 GLU CB C 28.82 0.1 1 - 191 44 GLU N N 118.42 0.2 1 - 192 45 VAL H H 7.20 0.01 1 - 193 45 VAL C C 178.89 0.1 1 - 194 45 VAL CA C 66.20 0.1 1 - 195 45 VAL CB C 32.51 0.1 1 - 196 45 VAL N N 122.43 0.2 1 - 197 46 LEU H H 8.34 0.01 1 - 198 46 LEU C C 178.96 0.1 1 - 199 46 LEU CA C 57.92 0.1 1 - 200 46 LEU CB C 41.00 0.1 1 - 201 46 LEU N N 122.68 0.2 1 - 202 47 ASN H H 8.66 0.01 1 - 203 47 ASN C C 179.25 0.1 1 - 204 47 ASN CA C 56.02 0.1 1 - 205 47 ASN CB C 37.27 0.1 1 - 206 47 ASN N N 117.02 0.2 1 - 207 48 ALA H H 7.23 0.01 1 - 208 48 ALA C C 179.26 0.1 1 - 209 48 ALA CA C 54.88 0.1 1 - 210 48 ALA CB C 17.90 0.1 1 - 211 48 ALA N N 121.98 0.2 1 - 212 49 TYR H H 8.21 0.01 1 - 213 49 TYR C C 178.21 0.1 1 - 214 49 TYR CA C 62.08 0.1 1 - 215 49 TYR CB C 38.65 0.1 1 - 216 49 TYR N N 121.51 0.2 1 - 217 50 ILE H H 9.44 0.01 1 - 218 50 ILE C C 177.67 0.1 1 - 219 50 ILE CA C 63.42 0.1 1 - 220 50 ILE CB C 36.32 0.1 1 - 221 50 ILE N N 118.33 0.2 1 - 222 51 ALA H H 7.56 0.01 1 - 223 51 ALA C C 180.62 0.1 1 - 224 51 ALA CA C 55.40 0.1 1 - 225 51 ALA CB C 17.85 0.1 1 - 226 51 ALA N N 120.92 0.2 1 - 227 52 LYS H H 7.18 0.01 1 - 228 52 LYS C C 178.91 0.1 1 - 229 52 LYS CA C 59.27 0.1 1 - 230 52 LYS CB C 33.02 0.1 1 - 231 52 LYS N N 117.02 0.2 1 - 232 53 PHE H H 9.14 0.01 1 - 233 53 PHE C C 177.66 0.1 1 - 234 53 PHE CA C 59.58 0.1 1 - 235 53 PHE CB C 39.99 0.1 1 - 236 53 PHE N N 124.32 0.2 1 - 237 54 LYS H H 8.44 0.01 1 - 238 54 LYS C C 178.70 0.1 1 - 239 54 LYS CA C 59.28 0.1 1 - 240 54 LYS CB C 31.91 0.1 1 - 241 54 LYS N N 119.29 0.2 1 - 242 55 ASN H H 7.14 0.01 1 - 243 55 ASN C C 174.85 0.1 1 - 244 55 ASN CA C 54.52 0.1 1 - 245 55 ASN CB C 38.64 0.1 1 - 246 55 ASN N N 116.98 0.2 1 - 247 56 ASN H H 7.52 0.01 1 - 248 56 ASN C C 176.43 0.1 1 - 249 56 ASN CA C 52.10 0.1 1 - 250 56 ASN CB C 39.87 0.1 1 - 251 56 ASN N N 118.79 0.2 1 - 252 57 GLY H H 7.69 0.01 1 - 253 57 GLY C C 174.47 0.1 1 - 254 57 GLY CA C 46.20 0.1 1 - 255 57 GLY N N 107.62 0.2 1 - 256 58 TYR H H 7.47 0.01 1 - 257 58 TYR C C 174.37 0.1 1 - 258 58 TYR CA C 58.17 0.1 1 - 259 58 TYR CB C 33.30 0.1 1 - 260 58 TYR N N 111.63 0.2 1 - 261 59 LYS H H 6.85 0.01 1 - 262 59 LYS CA C 52.24 0.1 1 - 263 59 LYS CB C 32.46 0.1 1 - 264 59 LYS N N 118.29 0.2 1 - 265 60 PRO C C 175.34 0.1 1 - 266 60 PRO CA C 63.38 0.1 1 - 267 60 PRO CB C 32.90 0.1 1 - 268 61 LEU H H 7.05 0.01 1 - 269 61 LEU C C 176.66 0.1 1 - 270 61 LEU CA C 55.01 0.1 1 - 271 61 LEU CB C 41.34 0.1 1 - 272 61 LEU N N 119.68 0.2 1 - 273 62 VAL H H 8.14 0.01 1 - 274 62 VAL C C 174.92 0.1 1 - 275 62 VAL CA C 60.17 0.1 1 - 276 62 VAL CB C 34.47 0.1 1 - 277 62 VAL N N 115.55 0.2 1 - 278 63 ASN H H 8.28 0.01 1 - 279 63 ASN C C 176.83 0.1 1 - 280 63 ASN CA C 52.23 0.1 1 - 281 63 ASN CB C 37.73 0.1 1 - 282 63 ASN N N 119.75 0.2 1 - 283 64 GLU H H 9.06 0.01 1 - 284 64 GLU C C 176.79 0.1 1 - 285 64 GLU CA C 59.30 0.1 1 - 286 64 GLU CB C 28.70 0.1 1 - 287 64 GLU N N 118.43 0.2 1 - 288 65 ASP H H 7.45 0.01 1 - 289 65 ASP C C 176.50 0.1 1 - 290 65 ASP CA C 53.68 0.1 1 - 291 65 ASP CB C 40.88 0.1 1 - 292 65 ASP N N 116.88 0.2 1 - 293 66 GLY H H 8.34 0.01 1 - 294 66 GLY C C 174.19 0.1 1 - 295 66 GLY CA C 46.00 0.1 1 - 296 66 GLY N N 109.50 0.2 1 - 297 67 GLN H H 7.52 0.01 1 - 298 67 GLN C C 175.07 0.1 1 - 299 67 GLN CA C 54.91 0.1 1 - 300 67 GLN CB C 32.80 0.1 1 - 301 67 GLN N N 116.44 0.2 1 - 302 68 VAL H H 7.42 0.01 1 - 303 68 VAL C C 171.36 0.1 1 - 304 68 VAL CA C 59.16 0.1 1 - 305 68 VAL CB C 35.16 0.1 1 - 306 68 VAL N N 110.63 0.2 1 - 307 69 ARG H H 7.70 0.01 1 - 308 69 ARG C C 176.26 0.1 1 - 309 69 ARG CA C 53.59 0.1 1 - 310 69 ARG CB C 31.63 0.1 1 - 311 69 ARG N N 121.79 0.2 1 - 312 70 VAL H H 6.81 0.01 1 - 313 70 VAL C C 174.33 0.1 1 - 314 70 VAL CA C 58.18 0.1 1 - 315 70 VAL CB C 35.79 0.1 1 - 316 70 VAL N N 115.64 0.2 1 - 317 71 SER H H 8.59 0.01 1 - 318 71 SER C C 173.05 0.1 1 - 319 71 SER CA C 56.49 0.1 1 - 320 71 SER CB C 65.74 0.1 1 - 321 71 SER N N 116.56 0.2 1 - 322 72 HIS H H 9.32 0.01 1 - 323 72 HIS C C 171.56 0.1 1 - 324 72 HIS CA C 53.50 0.1 1 - 325 72 HIS CB C 37.72 0.1 1 - 326 72 HIS N N 120.92 0.2 1 - 327 73 LEU H H 8.62 0.01 1 - 328 73 LEU C C 172.69 0.1 1 - 329 73 LEU CA C 54.95 0.1 1 - 330 73 LEU CB C 45.65 0.1 1 - 331 73 LEU N N 124.69 0.2 1 - 332 74 LEU H H 7.45 0.01 1 - 333 74 LEU C C 173.97 0.1 1 - 334 74 LEU CA C 52.19 0.1 1 - 335 74 LEU CB C 45.24 0.1 1 - 336 74 LEU N N 126.70 0.2 1 - 337 75 ILE H H 9.19 0.01 1 - 338 75 ILE C C 175.95 0.1 1 - 339 75 ILE CA C 58.22 0.1 1 - 340 75 ILE CB C 36.28 0.1 1 - 341 75 ILE N N 127.48 0.2 1 - 342 76 LYS H H 8.92 0.01 1 - 343 76 LYS C C 175.18 0.1 1 - 344 76 LYS CA C 56.82 0.1 1 - 345 76 LYS CB C 36.30 0.1 1 - 346 76 LYS N N 124.15 0.2 1 - 347 77 ASN H H 9.03 0.01 1 - 348 77 ASN C C 174.72 0.1 1 - 349 77 ASN CA C 52.56 0.1 1 - 350 77 ASN CB C 40.99 0.1 1 - 351 77 ASN N N 114.09 0.2 1 - 352 78 ASN H H 8.96 0.01 1 - 353 78 ASN C C 176.32 0.1 1 - 354 78 ASN CA C 54.95 0.1 1 - 355 78 ASN CB C 36.79 0.1 1 - 356 78 ASN N N 115.10 0.2 1 - 357 79 GLN H H 8.84 0.01 1 - 358 79 GLN C C 176.31 0.1 1 - 359 79 GLN CA C 54.99 0.1 1 - 360 79 GLN CB C 29.08 0.1 1 - 361 79 GLN N N 118.80 0.2 1 - 362 80 SER H H 7.85 0.01 1 - 363 80 SER C C 173.64 0.1 1 - 364 80 SER CA C 61.59 0.1 1 - 365 80 SER CB C 63.96 0.1 1 - 366 80 SER N N 120.96 0.2 1 - 367 81 ARG H H 8.43 0.01 1 - 368 81 ARG C C 176.57 0.1 1 - 369 81 ARG CA C 58.40 0.1 1 - 370 81 ARG CB C 28.79 0.1 1 - 371 81 ARG N N 121.73 0.2 1 - 372 82 LYS H H 8.23 0.01 1 - 373 82 LYS C C 174.31 0.1 1 - 374 82 LYS CA C 53.08 0.1 1 - 375 82 LYS CB C 33.06 0.1 1 - 376 82 LYS N N 119.55 0.2 1 - 377 83 PRO C C 173.45 0.1 1 - 378 83 PRO CA C 63.02 0.1 1 - 379 83 PRO CB C 27.33 0.1 1 - 380 84 LYS H H 8.98 0.01 1 - 381 84 LYS C C 173.27 0.1 1 - 382 84 LYS CA C 56.47 0.1 1 - 383 84 LYS CB C 34.93 0.1 1 - 384 84 LYS N N 122.31 0.2 1 - 385 85 SER H H 7.46 0.01 1 - 386 85 SER C C 174.75 0.1 1 - 387 85 SER CA C 57.31 0.1 1 - 388 85 SER CB C 68.51 0.1 1 - 389 85 SER N N 113.94 0.2 1 - 390 86 TRP H H 8.76 0.01 1 - 391 86 TRP C C 175.66 0.1 1 - 392 86 TRP CA C 58.29 0.1 1 - 393 86 TRP CB C 26.83 0.1 1 - 394 86 TRP N N 119.57 0.2 1 - 395 87 LYS H H 5.63 0.01 1 - 396 87 LYS C C 175.66 0.1 1 - 397 87 LYS CA C 55.07 0.1 1 - 398 87 LYS CB C 29.64 0.1 1 - 399 87 LYS N N 117.07 0.2 1 - 400 88 SER H H 6.82 0.01 1 - 401 88 SER C C 173.69 0.1 1 - 402 88 SER CB C 64.47 0.1 1 - 403 88 SER N N 118.74 0.2 1 - 404 89 PRO C C 177.39 0.1 1 - 405 89 PRO CA C 64.80 0.1 1 - 406 89 PRO CB C 31.57 0.1 1 - 407 90 ASP H H 8.38 0.01 1 - 408 90 ASP C C 176.01 0.1 1 - 409 90 ASP CA C 53.69 0.1 1 - 410 90 ASP CB C 40.78 0.1 1 - 411 90 ASP N N 116.17 0.2 1 - 412 91 GLY H H 7.13 0.01 1 - 413 91 GLY C C 172.86 0.1 1 - 414 91 GLY CA C 43.77 0.1 1 - 415 91 GLY N N 107.10 0.2 1 - 416 92 ILE H H 7.58 0.01 1 - 417 92 ILE C C 174.51 0.1 1 - 418 92 ILE CA C 60.56 0.1 1 - 419 92 ILE CB C 39.90 0.1 1 - 420 92 ILE N N 122.42 0.2 1 - 421 93 SER H H 8.41 0.01 1 - 422 93 SER C C 174.66 0.1 1 - 423 93 SER CA C 57.38 0.1 1 - 424 93 SER CB C 64.44 0.1 1 - 425 93 SER N N 121.21 0.2 1 - 426 94 ARG H H 7.14 0.01 1 - 427 94 ARG C C 174.24 0.1 1 - 428 94 ARG CA C 55.60 0.1 1 - 429 94 ARG CB C 31.01 0.1 1 - 430 94 ARG N N 123.83 0.2 1 - 431 95 THR H H 8.88 0.01 1 - 432 95 THR C C 176.05 0.1 1 - 433 95 THR CA C 60.66 0.1 1 - 434 95 THR CB C 71.30 0.1 1 - 435 95 THR N N 114.59 0.2 1 - 436 96 ARG H H 9.44 0.01 1 - 437 96 ARG C C 180.08 0.1 1 - 438 96 ARG CA C 59.32 0.1 1 - 439 96 ARG CB C 29.23 0.1 1 - 440 96 ARG N N 122.89 0.2 1 - 441 97 ASP H H 8.93 0.01 1 - 442 97 ASP C C 178.78 0.1 1 - 443 97 ASP CA C 57.91 0.1 1 - 444 97 ASP CB C 39.94 0.1 1 - 445 97 ASP N N 120.57 0.2 1 - 446 98 GLU H H 7.86 0.01 1 - 447 98 GLU C C 179.39 0.1 1 - 448 98 GLU CA C 59.56 0.1 1 - 449 98 GLU CB C 29.56 0.1 1 - 450 98 GLU N N 120.42 0.2 1 - 451 99 SER H H 8.53 0.01 1 - 452 99 SER C C 174.55 0.1 1 - 453 99 SER CA C 61.79 0.1 1 - 454 99 SER CB C 62.96 0.1 1 - 455 99 SER N N 114.42 0.2 1 - 456 100 ILE H H 7.52 0.01 1 - 457 100 ILE C C 176.79 0.1 1 - 458 100 ILE CA C 66.19 0.1 1 - 459 100 ILE CB C 38.07 0.1 1 - 460 100 ILE N N 123.74 0.2 1 - 461 101 GLN H H 7.75 0.01 1 - 462 101 GLN C C 179.50 0.1 1 - 463 101 GLN CA C 59.19 0.1 1 - 464 101 GLN CB C 27.84 0.1 1 - 465 101 GLN N N 119.18 0.2 1 - 466 102 ILE H H 7.97 0.01 1 - 467 102 ILE C C 177.73 0.1 1 - 468 102 ILE CA C 64.71 0.1 1 - 469 102 ILE CB C 39.11 0.1 1 - 470 102 ILE N N 119.34 0.2 1 - 471 103 LEU H H 7.85 0.01 1 - 472 103 LEU C C 178.26 0.1 1 - 473 103 LEU CA C 57.32 0.1 1 - 474 103 LEU CB C 41.84 0.1 1 - 475 103 LEU N N 120.06 0.2 1 - 476 104 LYS H H 8.79 0.01 1 - 477 104 LYS C C 179.32 0.1 1 - 478 104 LYS CA C 60.25 0.1 1 - 479 104 LYS CB C 32.42 0.1 1 - 480 104 LYS N N 119.23 0.2 1 - 481 105 LYS H H 6.99 0.01 1 - 482 105 LYS C C 179.34 0.1 1 - 483 105 LYS CA C 58.30 0.1 1 - 484 105 LYS CB C 30.67 0.1 1 - 485 105 LYS N N 118.89 0.2 1 - 486 106 HIS H H 7.37 0.01 1 - 487 106 HIS C C 177.98 0.1 1 - 488 106 HIS CA C 58.07 0.1 1 - 489 106 HIS CB C 30.36 0.1 1 - 490 106 HIS N N 118.75 0.2 1 - 491 107 LEU H H 8.76 0.01 1 - 492 107 LEU C C 177.75 0.1 1 - 493 107 LEU CA C 58.18 0.1 1 - 494 107 LEU CB C 41.35 0.1 1 - 495 107 LEU N N 119.57 0.2 1 - 496 108 GLU H H 7.73 0.01 1 - 497 108 GLU C C 179.72 0.1 1 - 498 108 GLU CA C 59.54 0.1 1 - 499 108 GLU CB C 29.56 0.1 1 - 500 108 GLU N N 117.03 0.2 1 - 501 109 ARG H H 7.57 0.01 1 - 502 109 ARG C C 178.69 0.1 1 - 503 109 ARG CA C 59.54 0.1 1 - 504 109 ARG CB C 30.57 0.1 1 - 505 109 ARG N N 119.06 0.2 1 - 506 110 ILE H H 8.18 0.01 1 - 507 110 ILE C C 180.78 0.1 1 - 508 110 ILE CA C 63.48 0.1 1 - 509 110 ILE CB C 39.00 0.1 1 - 510 110 ILE N N 121.27 0.2 1 - 511 111 LEU H H 8.88 0.01 1 - 512 111 LEU C C 178.71 0.1 1 - 513 111 LEU CA C 57.69 0.1 1 - 514 111 LEU CB C 40.87 0.1 1 - 515 111 LEU N N 120.60 0.2 1 - 516 112 SER H H 7.77 0.01 1 - 517 112 SER C C 175.70 0.1 1 - 518 112 SER CA C 59.63 0.1 1 - 519 112 SER CB C 63.87 0.1 1 - 520 112 SER N N 111.20 0.2 1 - 521 113 GLY H H 7.67 0.01 1 - 522 113 GLY C C 174.80 0.1 1 - 523 113 GLY CA C 45.05 0.1 1 - 524 113 GLY N N 109.20 0.2 1 - 525 114 GLU H H 8.01 0.01 1 - 526 114 GLU C C 175.94 0.1 1 - 527 114 GLU CA C 58.80 0.1 1 - 528 114 GLU CB C 30.23 0.1 1 - 529 114 GLU N N 121.17 0.2 1 - 530 115 VAL H H 7.14 0.01 1 - 531 115 VAL C C 173.56 0.1 1 - 532 115 VAL CA C 58.80 0.1 1 - 533 115 VAL CB C 35.23 0.1 1 - 534 115 VAL N N 111.65 0.2 1 - 535 116 LYS H H 8.33 0.01 1 - 536 116 LYS C C 177.57 0.1 1 - 537 116 LYS CA C 54.96 0.1 1 - 538 116 LYS CB C 33.51 0.1 1 - 539 116 LYS N N 122.27 0.2 1 - 540 117 LEU H H 9.31 0.01 1 - 541 117 LEU C C 178.63 0.1 1 - 542 117 LEU CA C 60.66 0.1 1 - 543 117 LEU CB C 41.00 0.1 1 - 544 117 LEU N N 125.58 0.2 1 - 545 118 SER H H 8.60 0.01 1 - 546 118 SER C C 175.91 0.1 1 - 547 118 SER CA C 60.61 0.1 1 - 548 118 SER CB C 62.43 0.1 1 - 549 118 SER N N 112.47 0.2 1 - 550 119 GLU H H 6.52 0.01 1 - 551 119 GLU C C 179.30 0.1 1 - 552 119 GLU CA C 58.19 0.1 1 - 553 119 GLU CB C 29.67 0.1 1 - 554 119 GLU N N 120.62 0.2 1 - 555 120 LEU H H 7.54 0.01 1 - 556 120 LEU C C 178.61 0.1 1 - 557 120 LEU CA C 56.46 0.1 1 - 558 120 LEU CB C 42.77 0.1 1 - 559 120 LEU N N 119.54 0.2 1 - 560 121 ALA H H 9.02 0.01 1 - 561 121 ALA C C 178.45 0.1 1 - 562 121 ALA CA C 55.02 0.1 1 - 563 121 ALA CB C 16.94 0.1 1 - 564 121 ALA N N 120.37 0.2 1 - 565 122 ASN H H 7.12 0.01 1 - 566 122 ASN C C 177.13 0.1 1 - 567 122 ASN CA C 56.32 0.1 1 - 568 122 ASN CB C 39.62 0.1 1 - 569 122 ASN N N 111.02 0.2 1 - 570 123 THR H H 6.95 0.01 1 - 571 123 THR C C 176.10 0.1 1 - 572 123 THR CA C 62.09 0.1 1 - 573 123 THR CB C 69.45 0.1 1 - 574 123 THR N N 102.63 0.2 1 - 575 124 GLU H H 8.30 0.01 1 - 576 124 GLU C C 176.18 0.1 1 - 577 124 GLU CA C 55.45 0.1 1 - 578 124 GLU CB C 30.55 0.1 1 - 579 124 GLU N N 115.68 0.2 1 - 580 125 SER H H 7.64 0.01 1 - 581 125 SER C C 175.83 0.1 1 - 582 125 SER CA C 56.43 0.1 1 - 583 125 SER CB C 66.14 0.1 1 - 584 125 SER N N 108.58 0.2 1 - 585 126 ASP H H 9.47 0.01 1 - 586 126 ASP C C 174.45 0.1 1 - 587 126 ASP CA C 56.77 0.1 1 - 588 126 ASP CB C 44.09 0.1 1 - 589 126 ASP N N 124.27 0.2 1 - 590 127 CYS H H 7.93 0.01 1 - 591 127 CYS C C 176.65 0.1 1 - 592 127 CYS CA C 60.46 0.1 1 - 593 127 CYS CB C 28.73 0.1 1 - 594 127 CYS N N 122.48 0.2 1 - 595 128 SER H H 8.79 0.01 1 - 596 128 SER C C 175.12 0.1 1 - 597 128 SER CA C 62.49 0.1 1 - 598 128 SER N N 127.76 0.2 1 - 599 129 SER H H 9.71 0.01 1 - 600 129 SER C C 177.59 0.1 1 - 601 129 SER CA C 60.61 0.1 1 - 602 129 SER CB C 63.46 0.1 1 - 603 129 SER N N 120.23 0.2 1 - 604 130 HIS H H 8.25 0.01 1 - 605 130 HIS C C 174.07 0.1 1 - 606 130 HIS CA C 59.25 0.1 1 - 607 130 HIS CB C 25.91 0.1 1 - 608 130 HIS N N 125.84 0.2 1 - 609 131 ASP H H 6.39 0.01 1 - 610 131 ASP C C 176.22 0.1 1 - 611 131 ASP CA C 54.44 0.1 1 - 612 131 ASP CB C 39.01 0.1 1 - 613 131 ASP N N 116.96 0.2 1 - 614 132 ARG H H 7.51 0.01 1 - 615 132 ARG C C 177.98 0.1 1 - 616 132 ARG CA C 53.94 0.1 1 - 617 132 ARG CB C 29.27 0.1 1 - 618 132 ARG N N 119.44 0.2 1 - 619 133 GLY H H 8.00 0.01 1 - 620 133 GLY C C 174.33 0.1 1 - 621 133 GLY CA C 47.15 0.1 1 - 622 133 GLY N N 111.30 0.2 1 - 623 134 GLY H H 7.71 0.01 1 - 624 134 GLY C C 173.93 0.1 1 - 625 134 GLY CA C 44.65 0.1 1 - 626 134 GLY N N 103.09 0.2 1 - 627 135 ASP H H 6.88 0.01 1 - 628 135 ASP C C 175.51 0.1 1 - 629 135 ASP CB C 41.91 0.1 1 - 630 135 ASP N N 117.70 0.2 1 - 631 136 LEU H H 8.43 0.01 1 - 632 136 LEU C C 178.45 0.1 1 - 633 136 LEU CA C 53.66 0.1 1 - 634 136 LEU CB C 42.90 0.1 1 - 635 136 LEU N N 126.03 0.2 1 - 636 137 GLY H H 8.15 0.01 1 - 637 137 GLY C C 171.48 0.1 1 - 638 137 GLY CA C 44.32 0.1 1 - 639 137 GLY N N 108.19 0.2 1 - 640 138 PHE H H 8.14 0.01 1 - 641 138 PHE C C 178.29 0.1 1 - 642 138 PHE CA C 58.24 0.1 1 - 643 138 PHE CB C 39.99 0.1 1 - 644 138 PHE N N 115.03 0.2 1 - 645 139 PHE H H 8.83 0.01 1 - 646 139 PHE C C 172.93 0.1 1 - 647 139 PHE CA C 56.05 0.1 1 - 648 139 PHE CB C 41.29 0.1 1 - 649 139 PHE N N 118.10 0.2 1 - 650 140 SER H H 8.46 0.01 1 - 651 140 SER C C 175.55 0.1 1 - 652 140 SER CA C 56.86 0.1 1 - 653 140 SER CB C 66.19 0.1 1 - 654 140 SER N N 113.67 0.2 1 - 655 141 LYS H H 8.89 0.01 1 - 656 141 LYS C C 177.68 0.1 1 - 657 141 LYS CA C 58.81 0.1 1 - 658 141 LYS CB C 31.97 0.1 1 - 659 141 LYS N N 122.63 0.2 1 - 660 142 GLY H H 10.29 0.01 1 - 661 142 GLY C C 174.44 0.1 1 - 662 142 GLY CA C 45.11 0.1 1 - 663 142 GLY N N 113.67 0.2 1 - 664 143 GLN H H 7.59 0.01 1 - 665 143 GLN C C 176.46 0.1 1 - 666 143 GLN CA C 57.88 0.1 1 - 667 143 GLN CB C 31.44 0.1 1 - 668 143 GLN N N 118.35 0.2 1 - 669 144 MET H H 9.04 0.01 1 - 670 144 MET C C 175.47 0.1 1 - 671 144 MET CA C 52.15 0.1 1 - 672 144 MET CB C 32.88 0.1 1 - 673 144 MET N N 117.65 0.2 1 - 674 145 GLN H H 8.46 0.01 1 - 675 145 GLN C C 178.68 0.1 1 - 676 145 GLN CA C 55.12 0.1 1 - 677 145 GLN CB C 28.64 0.1 1 - 678 145 GLN N N 119.10 0.2 1 - 679 147 PRO C C 179.57 0.1 1 - 680 147 PRO CA C 65.69 0.1 1 - 681 147 PRO CB C 31.04 0.1 1 - 682 148 PHE H H 7.09 0.01 1 - 683 148 PHE C C 175.99 0.1 1 - 684 148 PHE CA C 60.64 0.1 1 - 685 148 PHE CB C 40.49 0.1 1 - 686 148 PHE N N 117.28 0.2 1 - 687 149 GLU H H 8.21 0.01 1 - 688 149 GLU C C 177.22 0.1 1 - 689 149 GLU CA C 60.26 0.1 1 - 690 149 GLU CB C 30.61 0.1 1 - 691 149 GLU N N 118.81 0.2 1 - 692 150 GLU H H 8.44 0.01 1 - 693 150 GLU C C 178.40 0.1 1 - 694 150 GLU CA C 58.81 0.1 1 - 695 150 GLU CB C 29.25 0.1 1 - 696 150 GLU N N 117.13 0.2 1 - 697 151 ALA H H 6.88 0.01 1 - 698 151 ALA C C 179.96 0.1 1 - 699 151 ALA CA C 54.18 0.1 1 - 700 151 ALA CB C 18.92 0.1 1 - 701 151 ALA N N 117.40 0.2 1 - 702 152 ALA H H 8.20 0.01 1 - 703 152 ALA C C 177.91 0.1 1 - 704 152 ALA CA C 55.46 0.1 1 - 705 152 ALA CB C 19.37 0.1 1 - 706 152 ALA N N 118.81 0.2 1 - 707 153 PHE H H 7.97 0.01 1 - 708 153 PHE C C 175.37 0.1 1 - 709 153 PHE CA C 60.53 0.1 1 - 710 153 PHE CB C 38.17 0.1 1 - 711 153 PHE N N 109.64 0.2 1 - 712 154 ASN H H 7.11 0.01 1 - 713 154 ASN C C 174.57 0.1 1 - 714 154 ASN CA C 52.66 0.1 1 - 715 154 ASN CB C 39.57 0.1 1 - 716 154 ASN N N 115.32 0.2 1 - 717 155 LEU H H 6.90 0.01 1 - 718 155 LEU C C 176.31 0.1 1 - 719 155 LEU CA C 53.62 0.1 1 - 720 155 LEU CB C 44.04 0.1 1 - 721 155 LEU N N 121.27 0.2 1 - 722 156 HIS H H 7.87 0.01 1 - 723 156 HIS C C 176.33 0.1 1 - 724 156 HIS CA C 55.80 0.1 1 - 725 156 HIS CB C 31.16 0.1 1 - 726 156 HIS N N 119.05 0.2 1 - 727 157 VAL H H 9.88 0.01 1 - 728 157 VAL C C 176.86 0.1 1 - 729 157 VAL CA C 67.70 0.1 1 - 730 157 VAL CB C 30.16 0.1 1 - 731 157 VAL N N 123.75 0.2 1 - 732 158 GLY H H 8.76 0.01 1 - 733 158 GLY C C 174.29 0.1 1 - 734 158 GLY CA C 44.55 0.1 1 - 735 158 GLY N N 117.40 0.2 1 - 736 159 GLU H H 8.46 0.01 1 - 737 159 GLU C C 174.29 0.1 1 - 738 159 GLU CA C 56.52 0.1 1 - 739 159 GLU CB C 31.99 0.1 1 - 740 159 GLU N N 125.31 0.2 1 - 741 160 VAL H H 8.67 0.01 1 - 742 160 VAL C C 177.19 0.1 1 - 743 160 VAL CA C 60.66 0.1 1 - 744 160 VAL CB C 33.40 0.1 1 - 745 160 VAL N N 126.47 0.2 1 - 746 161 SER H H 9.46 0.01 1 - 747 161 SER C C 172.42 0.1 1 - 748 161 SER CA C 59.22 0.1 1 - 749 161 SER CB C 65.26 0.1 1 - 750 161 SER N N 124.99 0.2 1 - 751 162 ASN H H 7.72 0.01 1 - 752 162 ASN C C 175.47 0.1 1 - 753 162 ASN CA C 52.11 0.1 1 - 754 162 ASN CB C 39.07 0.1 1 - 755 162 ASN N N 113.09 0.2 1 - 756 163 ILE H H 8.47 0.01 1 - 757 163 ILE C C 176.38 0.1 1 - 758 163 ILE CA C 63.43 0.1 1 - 759 163 ILE CB C 37.50 0.1 1 - 760 163 ILE N N 119.75 0.2 1 - 761 164 ILE H H 9.09 0.01 1 - 762 164 ILE C C 174.25 0.1 1 - 763 164 ILE CA C 57.89 0.1 1 - 764 164 ILE CB C 40.40 0.1 1 - 765 164 ILE N N 127.70 0.2 1 - 766 165 GLU H H 8.65 0.01 1 - 767 165 GLU C C 175.55 0.1 1 - 768 165 GLU CA C 55.01 0.1 1 - 769 165 GLU CB C 32.39 0.1 1 - 770 165 GLU N N 126.43 0.2 1 - 771 166 THR H H 9.15 0.01 1 - 772 166 THR C C 175.46 0.1 1 - 773 166 THR CA C 60.51 0.1 1 - 774 166 THR CB C 72.22 0.1 1 - 775 166 THR N N 115.24 0.2 1 - 776 167 ASN H H 9.03 0.01 1 - 777 167 ASN C C 176.91 0.1 1 - 778 167 ASN CA C 55.01 0.1 1 - 779 167 ASN CB C 37.55 0.1 1 - 780 167 ASN N N 116.18 0.2 1 - 781 168 SER H H 9.14 0.01 1 - 782 168 SER C C 174.79 0.1 1 - 783 168 SER CA C 61.44 0.1 1 - 784 168 SER CB C 63.48 0.1 1 - 785 168 SER N N 115.43 0.2 1 - 786 169 GLY H H 7.52 0.01 1 - 787 169 GLY C C 169.70 0.1 1 - 788 169 GLY CA C 44.73 0.1 1 - 789 169 GLY N N 111.93 0.2 1 - 790 170 VAL H H 7.75 0.01 1 - 791 170 VAL C C 174.50 0.1 1 - 792 170 VAL CA C 59.16 0.1 1 - 793 170 VAL CB C 33.04 0.1 1 - 794 170 VAL N N 112.55 0.2 1 - 795 171 HIS H H 9.41 0.01 1 - 796 171 HIS C C 177.23 0.1 1 - 797 171 HIS CA C 53.67 0.1 1 - 798 171 HIS CB C 33.46 0.1 1 - 799 171 HIS N N 118.03 0.2 1 - 800 172 ILE H H 8.05 0.01 1 - 801 172 ILE C C 174.19 0.1 1 - 802 172 ILE CA C 61.94 0.1 1 - 803 172 ILE CB C 41.81 0.1 1 - 804 172 ILE N N 113.69 0.2 1 - 805 173 LEU H H 8.82 0.01 1 - 806 173 LEU C C 175.01 0.1 1 - 807 173 LEU CA C 54.55 0.1 1 - 808 173 LEU CB C 46.07 0.1 1 - 809 173 LEU N N 124.11 0.2 1 - 810 174 GLN H H 8.89 0.01 1 - 811 174 GLN C C 175.56 0.1 1 - 812 174 GLN CA C 54.07 0.1 1 - 813 174 GLN CB C 32.04 0.1 1 - 814 174 GLN N N 117.97 0.2 1 - 815 175 ARG H H 7.94 0.01 1 - 816 175 ARG C C 176.33 0.1 1 - 817 175 ARG CA C 57.01 0.1 1 - 818 175 ARG CB C 29.42 0.1 1 - 819 175 ARG N N 126.45 0.2 1 - 820 176 THR H H 8.85 0.01 1 - 821 176 THR C C 174.95 0.1 1 - 822 176 THR CA C 61.06 0.1 1 - 823 176 THR CB C 69.48 0.1 1 - 824 176 THR N N 120.20 0.2 1 - 825 177 GLY H H 7.69 0.01 1 - 826 177 GLY C C 177.04 0.1 1 - 827 177 GLY CA C 47.53 0.1 1 - 828 177 GLY N N 117.91 0.2 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr1672.str.corr b/train_model/shifts/bmr1672.str.corr deleted file mode 100644 index 091eb3b..0000000 --- a/train_model/shifts/bmr1672.str.corr +++ /dev/null @@ -1,1056 +0,0 @@ -data_1672 - -#Corrected using PDB structure: 2BC5C -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 58 M HA 4.71 3.96 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.09 N/A N/A N/A -4.20 -0.08 -# -#bmr1672.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr1672.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A -4.20 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.02 N/A N/A N/A +/-0.36 +/-0.05 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.832 N/A N/A N/A 0.858 0.685 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.115 N/A N/A N/A 1.753 0.248 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -1H and 15N NMR Resonance Assignments and Preliminary Structural Characterization - of Escherichia coli Apocytochrome b562 -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Feng Yiqing . . - 2 Wand A. Joshua . - 3 Sligar Stephen G. . - - stop_ - - _BMRB_accession_number 1672 - _BMRB_flat_file_name bmr1672.str - _Entry_type revision - _Submission_date 1995-07-31 - _Accession_date 1996-04-13 - _Entry_origination BMRB - _NMR_STAR_version 2.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 498 - '15N chemical shifts' 108 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' - 1996-04-13 revision BMRB 'Link to the Protein Data Bank added' - 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' - 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full -; - Feng, Yiqing, Wand, A. Joshua, Sligar, Stephen G., - "1H and 15N NMR Resonance Assignments and Preliminary Structural - Characterization of Escherichia coli Apocytochrome b562," - Biochemistry 30 (31), 7711-7717 (1991). -; - _Citation_title -; -1H and 15N NMR Resonance Assignments and Preliminary Structural Characterization - of Escherichia coli Apocytochrome b562 -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Feng Yiqing . . - 2 Wand A. Joshua . - 3 Sligar Stephen G. . - - stop_ - - _Journal_abbreviation Biochemistry - _Journal_volume 30 - _Journal_issue 31 - _Page_first 7711 - _Page_last 7717 - _Year 1991 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_cytochrome_b562 - _Saveframe_category molecular_system - - _Mol_system_name 'cytochrome b562' - _Abbreviation_common ? - - loop_ - _Mol_system_component_name - _Mol_label - - 'cytochrome b562' $cytochrome_b562 - - stop_ - - _System_physical_state ? - _System_oligomer_state ? - _System_paramagnetic ? - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 256B "A Chain A, Cytochrome b562 (Oxidized)" . - PDB 1QPU "A Chain A, Solution Structure Of Oxidized Escherichia Coli Cytochrome B562" . - PDB 1APC "Cytochrome B562 (Apo Form) (Nmr, 1 Structure)" . - PDB 1QQ3 "A Chain A, The Solution Structure Of The Heme Binding Variant Arg98cys Of Oxidized Escherichia Coli Cytochrome B562" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_cytochrome_b562 - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common 'cytochrome b562' - _Name_variant 'apo form' - _Abbreviation_common ? - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 106 - _Mol_residue_sequence -; -ADLEDNMETLNDNLKVIEKA -DNAAQVKDALTKMRAAALDA -QKATPPKLEDKSPDSPEMKD -FRHGFDILVGQIDDALKLAN -EGKVKEAQAAAEQLKTTRNA -YHQKYR -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 ALA 2 ASP 3 LEU 4 GLU 5 ASP - 6 ASN 7 MET 8 GLU 9 THR 10 LEU - 11 ASN 12 ASP 13 ASN 14 LEU 15 LYS - 16 VAL 17 ILE 18 GLU 19 LYS 20 ALA - 21 ASP 22 ASN 23 ALA 24 ALA 25 GLN - 26 VAL 27 LYS 28 ASP 29 ALA 30 LEU - 31 THR 32 LYS 33 MET 34 ARG 35 ALA - 36 ALA 37 ALA 38 LEU 39 ASP 40 ALA - 41 GLN 42 LYS 43 ALA 44 THR 45 PRO - 46 PRO 47 LYS 48 LEU 49 GLU 50 ASP - 51 LYS 52 SER 53 PRO 54 ASP 55 SER - 56 PRO 57 GLU 58 MET 59 LYS 60 ASP - 61 PHE 62 ARG 63 HIS 64 GLY 65 PHE - 66 ASP 67 ILE 68 LEU 69 VAL 70 GLY - 71 GLN 72 ILE 73 ASP 74 ASP 75 ALA - 76 LEU 77 LYS 78 LEU 79 ALA 80 ASN - 81 GLU 82 GLY 83 LYS 84 VAL 85 LYS - 86 GLU 87 ALA 88 GLN 89 ALA 90 ALA - 91 ALA 92 GLU 93 GLN 94 LEU 95 LYS - 96 THR 97 THR 98 ARG 99 ASN 100 ALA - 101 TYR 102 HIS 103 GLN 104 LYS 105 TYR - 106 ARG - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1APC "Cytochrome B562 (Apo Form) (Nmr, 1 Structure)" 100.00 106 100 100 4e-54 - PDB 1QPU "A Chain A, Solution Structure Of OxidizedEscherichia Coli Cytochrome B562" 100.00 106 100 100 4e-54 - PDB 256B "A Chain A, Cytochrome b562 (Oxidized)" 100.00 106 100 100 4e-54 - PDB 1QQ3 "A Chain A, The Solution Structure Of The HemeBinding Variant Arg98cys Of Oxidized Escherichia ColiCytochrome B562" 100.00 106 99 99 4e-53 - PDB 1LM3 "B Chain B, A Multi-Generation Analysis OfCytochrome B562 Redox Variants: Evolutionary StrategiesFor Modulating Redox Potential Revealed Using A LibraryApproach" 100.00 106 98 99 2e-52 - PDB 1M6T "A Chain A, Crystal Structure Of B562ril, ARedesigned Four Helix Bundle" 100.00 106 98 98 2e-51 - EMBL CAA47706.1 "cytochrome b562 [Escherichia coli]" 82.81 128 100 100 4e-54 - GenBank AAN45672.1 "Soluble cytochrome B562 precursor[Shigella flexneri 2a str. 301]" 92.98 114 99 99 6e-41 - GenBank AAB20782.1 "cytochrome b562 [Escherichia coli]" 82.81 128 100 100 4e-54 - PIR CBEC62 "cytochrome b562 precursor [validated] -Escherichia coli (strain K-12)" 82.81 128 100 100 4e-54 - REF NP_709965.1 "Soluble cytochrome B562 precursor[Shigella flexneri 2a str. 301]" 92.98 114 99 99 6e-41 - SWISS-PROT P00192 "C562_ECOLI Soluble cytochrome b562 precursor(Cytochrome b-562)" 82.81 128 100 100 4e-54 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Genus - _Species - _Strain - - $cytochrome_b562 . ? Azotobacter vinelandii 'ATCC 13705' - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Genus - _Species - _Strain - - $cytochrome_b562 'not available' Escherichia coli TB-1 - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - ? ? ? ? - - stop_ - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_condition_set_one - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 5.2 . na - temperature 293 . K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chem_shift_reference_par_set_one - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Chem_shift_value - - TSP H 0 - 'external [15]NH4Cl' N 24.93 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_assignment_data_set_one - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_one - - stop_ - - _Sample_conditions_label $sample_condition_set_one - _Chem_shift_reference_set_label $chem_shift_reference_par_set_one - _Mol_system_component_name 'cytochrome b562' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 ALA HA H 4.18 . 1 - 2 1 ALA HB H 1.57 . 1 - 3 2 ASP H H 8.98 . 1 - 4 2 ASP HA H 4.68 . 1 - 5 2 ASP HB2 H 2.91 . 2 - 6 2 ASP HB3 H 3.04 . 2 - 7 2 ASP N N 119.80 . 1 - 8 3 LEU H H 8.76 . 1 - 9 3 LEU HA H 4.09 . 1 - 10 3 LEU HB2 H 1.62 . 2 - 11 3 LEU HB3 H 1.92 . 2 - 12 3 LEU HG H 1.73 . 1 - 13 3 LEU HD1 H 1.04 . 2 - 14 3 LEU HD2 H 1.18 . 2 - 15 3 LEU N N 122.20 . 1 - 16 4 GLU H H 8.77 . 1 - 17 4 GLU HA H 4.10 . 1 - 18 4 GLU HB2 H 2.05 . 2 - 19 4 GLU HB3 H 2.52 . 2 - 20 4 GLU N N 117.40 . 1 - 21 5 ASP H H 8.06 . 1 - 22 5 ASP HA H 4.52 . 1 - 23 5 ASP HB2 H 2.83 . 1 - 24 5 ASP HB3 H 2.83 . 1 - 25 5 ASP N N 119.70 . 1 - 26 6 ASN H H 8.08 . 1 - 27 6 ASN HA H 4.61 . 1 - 28 6 ASN HB2 H 2.61 . 2 - 29 6 ASN HB3 H 2.77 . 2 - 30 6 ASN ND2 N 118.50 . 1 - 31 6 ASN HD21 H 6.37 . 2 - 32 6 ASN HD22 H 8.42 . 2 - 33 6 ASN N N 117.70 . 1 - 34 7 MET H H 8.67 . 1 - 35 7 MET HA H 4.55 . 1 - 36 7 MET HB2 H 2.41 . 1 - 37 7 MET HB3 H 2.41 . 1 - 38 7 MET N N 118.10 . 1 - 39 8 GLU H H 8.35 . 1 - 40 8 GLU HA H 4.28 . 1 - 41 8 GLU HB2 H 2.33 . 2 - 42 8 GLU HB3 H 2.57 . 2 - 43 8 GLU N N 122.10 . 1 - 44 9 THR H H 8.43 . 1 - 45 9 THR HA H 4.12 . 1 - 46 9 THR HB H 4.46 . 1 - 47 9 THR HG2 H 1.20 . 1 - 48 9 THR N N 117.40 . 1 - 49 10 LEU H H 8.24 . 1 - 50 10 LEU HA H 4.06 . 1 - 51 10 LEU HB2 H 1.98 . 2 - 52 10 LEU HB3 H 2.23 . 2 - 53 10 LEU HD1 H 1.01 . 1 - 54 10 LEU HD2 H 1.01 . 1 - 55 10 LEU N N 122.60 . 1 - 56 11 ASN H H 8.14 . 1 - 57 11 ASN HA H 4.46 . 1 - 58 11 ASN HB2 H 2.90 . 2 - 59 11 ASN HB3 H 3.02 . 2 - 60 11 ASN ND2 N 118.80 . 1 - 61 11 ASN HD21 H 7.09 . 2 - 62 11 ASN HD22 H 7.90 . 2 - 63 11 ASN N N 117.30 . 1 - 64 12 ASP H H 9.32 . 1 - 65 12 ASP HA H 4.43 . 1 - 66 12 ASP HB2 H 2.75 . 2 - 67 12 ASP HB3 H 2.90 . 2 - 68 12 ASP N N 119.40 . 1 - 69 13 ASN H H 7.94 . 1 - 70 13 ASN HA H 4.58 . 1 - 71 13 ASN HB2 H 2.58 . 2 - 72 13 ASN HB3 H 2.71 . 2 - 73 13 ASN N N 116.70 . 1 - 74 14 LEU H H 8.15 . 1 - 75 14 LEU HA H 4.15 . 1 - 76 14 LEU HB2 H 1.76 . 2 - 77 14 LEU HB3 H 1.87 . 2 - 78 14 LEU N N 122.90 . 1 - 79 15 LYS H H 7.42 . 1 - 80 15 LYS HA H 4.17 . 1 - 81 15 LYS HB2 H 1.94 . 2 - 82 15 LYS HB3 H 2.07 . 2 - 83 15 LYS N N 117.80 . 1 - 84 16 VAL H H 7.30 . 1 - 85 16 VAL HA H 3.60 . 1 - 86 16 VAL HB H 2.47 . 1 - 87 16 VAL HG1 H 0.99 . 2 - 88 16 VAL HG2 H 1.15 . 2 - 89 16 VAL N N 118.40 . 1 - 90 17 ILE H H 7.97 . 1 - 91 17 ILE HA H 3.43 . 1 - 92 17 ILE HB H 2.17 . 1 - 93 17 ILE HG2 H 1.01 . 1 - 94 17 ILE HD1 H 0.89 . 1 - 95 17 ILE N N 119.00 . 1 - 96 18 GLU H H 8.05 . 1 - 97 18 GLU HA H 3.98 . 1 - 98 18 GLU HB2 H 2.34 . 1 - 99 18 GLU HB3 H 2.34 . 1 - 100 18 GLU N N 117.30 . 1 - 101 19 LYS H H 7.26 . 1 - 102 19 LYS HA H 4.48 . 1 - 103 19 LYS HB2 H 1.82 . 2 - 104 19 LYS HB3 H 2.04 . 2 - 105 19 LYS HG2 H 1.57 . 2 - 106 19 LYS HG3 H 1.71 . 2 - 107 19 LYS N N 114.70 . 1 - 108 20 ALA H H 7.37 . 1 - 109 20 ALA HA H 4.20 . 1 - 110 20 ALA HB H 1.52 . 1 - 111 20 ALA N N 123.30 . 1 - 112 21 ASP H H 8.83 . 1 - 113 21 ASP HA H 4.85 . 1 - 114 21 ASP HB2 H 2.73 . 2 - 115 21 ASP HB3 H 2.87 . 2 - 116 21 ASP N N 115.90 . 1 - 117 22 ASN H H 7.73 . 1 - 118 22 ASN HA H 5.01 . 1 - 119 22 ASN HB2 H 2.95 . 2 - 120 22 ASN HB3 H 3.04 . 2 - 121 22 ASN N N 112.20 . 1 - 122 23 ALA H H 9.13 . 1 - 123 23 ALA HA H 3.83 . 1 - 124 23 ALA HB H 1.55 . 1 - 125 23 ALA N N 121.90 . 1 - 126 24 ALA H H 8.53 . 1 - 127 24 ALA HA H 4.09 . 1 - 128 24 ALA HB H 1.54 . 1 - 129 24 ALA N N 121.60 . 1 - 130 25 GLN H H 8.16 . 1 - 131 25 GLN HA H 4.19 . 1 - 132 25 GLN HB2 H 2.40 . 1 - 133 25 GLN HB3 H 2.40 . 1 - 134 25 GLN HG2 H 1.95 . 2 - 135 25 GLN HG3 H 2.67 . 2 - 136 25 GLN NE2 N 114.90 . 1 - 137 25 GLN HE21 H 7.16 . 2 - 138 25 GLN HE22 H 7.47 . 2 - 139 25 GLN N N 116.90 . 1 - 140 26 VAL H H 7.26 . 1 - 141 26 VAL HA H 3.55 . 1 - 142 26 VAL HB H 2.22 . 1 - 143 26 VAL HG1 H 0.94 . 2 - 144 26 VAL HG2 H 1.11 . 2 - 145 26 VAL N N 117.70 . 1 - 146 27 LYS H H 8.86 . 1 - 147 27 LYS HA H 3.78 . 1 - 148 27 LYS HB2 H 1.83 . 2 - 149 27 LYS HB3 H 2.03 . 2 - 150 27 LYS HG2 H 1.34 . 2 - 151 27 LYS HG3 H 1.37 . 2 - 152 27 LYS HD2 H 1.69 . 1 - 153 27 LYS HD3 H 1.69 . 1 - 154 27 LYS HE2 H 2.97 . 1 - 155 27 LYS HE3 H 2.97 . 1 - 156 27 LYS N N 119.10 . 1 - 157 28 ASP H H 8.31 . 1 - 158 28 ASP HA H 4.40 . 1 - 159 28 ASP HB2 H 2.73 . 2 - 160 28 ASP HB3 H 2.85 . 2 - 161 28 ASP N N 120.30 . 1 - 162 29 ALA H H 7.64 . 1 - 163 29 ALA HA H 4.25 . 1 - 164 29 ALA HB H 1.63 . 1 - 165 29 ALA N N 121.10 . 1 - 166 30 LEU H H 8.63 . 1 - 167 30 LEU HA H 4.18 . 1 - 168 30 LEU HB2 H 2.14 . 1 - 169 30 LEU HB3 H 2.14 . 1 - 170 30 LEU HG H 1.35 . 1 - 171 30 LEU HD1 H 0.74 . 2 - 172 30 LEU HD2 H 0.99 . 2 - 173 30 LEU N N 117.60 . 1 - 174 31 THR H H 8.42 . 1 - 175 31 THR HA H 3.82 . 1 - 176 31 THR HB H 4.53 . 1 - 177 31 THR HG2 H 1.34 . 1 - 178 31 THR N N 116.10 . 1 - 179 32 LYS H H 7.76 . 1 - 180 32 LYS HA H 4.15 . 1 - 181 32 LYS HB2 H 1.68 . 2 - 182 32 LYS HB3 H 1.78 . 2 - 183 32 LYS N N 122.60 . 1 - 184 33 MET H H 8.50 . 1 - 185 33 MET HA H 3.78 . 1 - 186 33 MET HB2 H 2.45 . 1 - 187 33 MET HB3 H 2.45 . 1 - 188 33 MET HG2 H 2.21 . 1 - 189 33 MET HG3 H 2.21 . 1 - 190 33 MET N N 118.70 . 1 - 191 34 ARG H H 8.70 . 1 - 192 34 ARG HA H 3.70 . 1 - 193 34 ARG HB2 H 2.08 . 1 - 194 34 ARG HB3 H 2.08 . 1 - 195 34 ARG HG2 H 1.95 . 1 - 196 34 ARG HG3 H 1.95 . 1 - 197 34 ARG N N 120.40 . 1 - 198 35 ALA H H 7.30 . 1 - 199 35 ALA HA H 4.13 . 1 - 200 35 ALA HB H 1.56 . 1 - 201 35 ALA N N 117.20 . 1 - 202 36 ALA H H 7.74 . 1 - 203 36 ALA HA H 4.20 . 1 - 204 36 ALA HB H 1.56 . 1 - 205 36 ALA N N 120.40 . 1 - 206 37 ALA H H 8.60 . 1 - 207 37 ALA HA H 3.92 . 1 - 208 37 ALA HB H 1.54 . 1 - 209 37 ALA N N 120.20 . 1 - 210 38 LEU H H 7.86 . 1 - 211 38 LEU HA H 3.98 . 1 - 212 38 LEU HB2 H 1.88 . 1 - 213 38 LEU HB3 H 1.88 . 1 - 214 38 LEU HD1 H 0.94 . 1 - 215 38 LEU HD2 H 0.94 . 1 - 216 38 LEU N N 115.70 . 1 - 217 39 ASP H H 7.82 . 1 - 218 39 ASP HA H 4.42 . 1 - 219 39 ASP HB2 H 2.68 . 2 - 220 39 ASP HB3 H 2.73 . 2 - 221 39 ASP N N 119.50 . 1 - 222 40 ALA H H 8.38 . 1 - 223 40 ALA HA H 3.82 . 1 - 224 40 ALA HB H 0.94 . 1 - 225 40 ALA N N 123.40 . 1 - 226 41 GLN H H 7.09 . 1 - 227 41 GLN HA H 3.36 . 1 - 228 41 GLN HB2 H 2.20 . 2 - 229 41 GLN HB3 H 1.79 . 2 - 230 41 GLN HG2 H 2.48 . 1 - 231 41 GLN HG3 H 2.48 . 1 - 232 41 GLN N N 112.70 . 1 - 233 42 LYS H H 7.12 . 1 - 234 42 LYS HA H 4.33 . 1 - 235 42 LYS HB2 H 1.91 . 2 - 236 42 LYS HB3 H 2.08 . 2 - 237 42 LYS HG2 H 1.54 . 2 - 238 42 LYS HG3 H 1.73 . 2 - 239 42 LYS N N 113.90 . 1 - 240 43 ALA H H 7.83 . 1 - 241 43 ALA HA H 4.45 . 1 - 242 43 ALA HB H 1.61 . 1 - 243 43 ALA N N 123.50 . 1 - 244 44 THR H H 8.21 . 1 - 245 44 THR HA H 4.37 . 1 - 246 44 THR HB H 3.95 . 1 - 247 44 THR HG2 H 1.14 . 1 - 248 44 THR N N 113.90 . 1 - 249 46 PRO HA H 4.35 . 1 - 250 46 PRO HB2 H 2.03 . 2 - 251 46 PRO HB3 H 2.44 . 2 - 252 46 PRO HG2 H 2.16 . 1 - 253 46 PRO HG3 H 2.16 . 1 - 254 46 PRO HD2 H 3.81 . 1 - 255 46 PRO HD3 H 3.81 . 1 - 256 47 LYS H H 8.59 . 1 - 257 47 LYS HA H 4.23 . 1 - 258 47 LYS HB2 H 1.94 . 2 - 259 47 LYS HB3 H 2.00 . 2 - 260 47 LYS N N 114.40 . 1 - 261 48 LEU H H 7.89 . 1 - 262 48 LEU HA H 4.55 . 1 - 263 48 LEU HB2 H 1.69 . 1 - 264 48 LEU HB3 H 1.69 . 1 - 265 48 LEU HG H 1.46 . 1 - 266 48 LEU HD1 H 0.72 . 2 - 267 48 LEU HD2 H 0.83 . 2 - 268 48 LEU N N 117.60 . 1 - 269 49 GLU HA H 3.98 . 1 - 270 50 ASP H H 8.50 . 1 - 271 50 ASP HA H 4.70 . 1 - 272 50 ASP HB2 H 2.83 . 1 - 273 50 ASP HB3 H 2.83 . 1 - 274 50 ASP N N 116.00 . 1 - 275 51 LYS H H 7.77 . 1 - 276 51 LYS HA H 4.55 . 1 - 277 51 LYS HB2 H 2.02 . 1 - 278 51 LYS HB3 H 2.02 . 1 - 279 51 LYS N N 119.40 . 1 - 280 52 SER H H 8.85 . 1 - 281 52 SER HA H 4.79 . 1 - 282 52 SER HB2 H 4.23 . 2 - 283 52 SER HB3 H 4.01 . 2 - 284 52 SER N N 116.90 . 1 - 285 54 ASP H H 8.05 . 1 - 286 54 ASP HA H 4.83 . 1 - 287 54 ASP HB2 H 2.66 . 2 - 288 54 ASP HB3 H 2.84 . 2 - 289 54 ASP N N 113.60 . 1 - 290 55 SER H H 7.90 . 1 - 291 55 SER HA H 4.64 . 1 - 292 55 SER N N 116.30 . 1 - 293 56 PRO HA H 4.00 . 1 - 294 57 GLU H H 9.62 . 1 - 295 57 GLU HA H 4.22 . 1 - 296 57 GLU HB2 H 2.08 . 1 - 297 57 GLU HB3 H 2.08 . 1 - 298 57 GLU HG2 H 2.47 . 1 - 299 57 GLU HG3 H 2.47 . 1 - 300 57 GLU N N 116.30 . 1 - 301 58 MET H H 7.84 . 1 - 302 58 MET HA H 4.80 . 1 - 303 58 MET N N 119.10 . 1 - 304 59 LYS H H 8.68 . 1 - 305 59 LYS HA H 4.11 . 1 - 306 59 LYS HB2 H 1.68 . 2 - 307 59 LYS HB3 H 1.97 . 2 - 308 59 LYS N N 120.50 . 1 - 309 60 ASP H H 8.52 . 1 - 310 60 ASP HA H 4.64 . 1 - 311 60 ASP HB2 H 2.94 . 1 - 312 60 ASP HB3 H 2.94 . 1 - 313 60 ASP N N 120.00 . 1 - 314 61 PHE H H 8.23 . 1 - 315 61 PHE HA H 4.40 . 1 - 316 61 PHE HB2 H 3.29 . 2 - 317 61 PHE HB3 H 3.49 . 2 - 318 61 PHE HD1 H 7.23 . 1 - 319 61 PHE HD2 H 7.23 . 1 - 320 61 PHE HE1 H 7.49 . 1 - 321 61 PHE HE2 H 7.49 . 1 - 322 61 PHE HZ H 7.29 . 1 - 323 61 PHE N N 121.20 . 1 - 324 62 ARG H H 8.73 . 1 - 325 62 ARG HA H 4.05 . 1 - 326 62 ARG HB2 H 2.19 . 2 - 327 62 ARG HB3 H 2.39 . 2 - 328 62 ARG HG2 H 2.05 . 1 - 329 62 ARG HG3 H 2.05 . 1 - 330 62 ARG N N 117.10 . 1 - 331 63 HIS H H 8.85 . 1 - 332 63 HIS HA H 4.71 . 1 - 333 63 HIS HB2 H 3.57 . 2 - 334 63 HIS HB3 H 3.62 . 2 - 335 63 HIS HD2 H 7.49 . 1 - 336 63 HIS HE1 H 8.77 . 1 - 337 63 HIS N N 118.70 . 1 - 338 64 GLY H H 8.10 . 1 - 339 64 GLY HA2 H 3.30 . 2 - 340 64 GLY HA3 H 3.64 . 2 - 341 64 GLY N N 105.30 . 1 - 342 65 PHE H H 7.10 . 1 - 343 65 PHE HA H 4.20 . 1 - 344 65 PHE HB2 H 2.80 . 2 - 345 65 PHE HB3 H 3.02 . 2 - 346 65 PHE HD1 H 6.94 . 1 - 347 65 PHE HD2 H 6.94 . 1 - 348 65 PHE HE1 H 6.69 . 1 - 349 65 PHE HE2 H 6.69 . 1 - 350 65 PHE HZ H 7.04 . 1 - 351 65 PHE N N 117.00 . 1 - 352 66 ASP H H 7.70 . 1 - 353 66 ASP HA H 4.50 . 1 - 354 66 ASP HB2 H 2.76 . 2 - 355 66 ASP HB3 H 2.89 . 2 - 356 66 ASP N N 121.30 . 1 - 357 67 ILE H H 7.66 . 1 - 358 67 ILE HA H 3.69 . 1 - 359 67 ILE HB H 1.85 . 1 - 360 67 ILE HG12 H 0.95 . 2 - 361 67 ILE HG13 H 1.20 . 2 - 362 67 ILE HG2 H 0.84 . 1 - 363 67 ILE HD1 H 0.70 . 1 - 364 67 ILE N N 119.80 . 1 - 365 68 LEU H H 7.46 . 1 - 366 68 LEU HA H 4.26 . 1 - 367 68 LEU HB2 H 1.72 . 2 - 368 68 LEU HB3 H 1.82 . 2 - 369 68 LEU HD1 H 0.93 . 1 - 370 68 LEU HD2 H 0.93 . 1 - 371 68 LEU N N 120.60 . 1 - 372 69 VAL H H 8.78 . 1 - 373 69 VAL HA H 3.48 . 1 - 374 69 VAL HB H 2.25 . 1 - 375 69 VAL HG1 H 0.99 . 2 - 376 69 VAL HG2 H 1.12 . 2 - 377 69 VAL N N 118.40 . 1 - 378 70 GLY H H 7.94 . 1 - 379 70 GLY HA2 H 3.94 . 2 - 380 70 GLY HA3 H 3.96 . 2 - 381 70 GLY N N 105.50 . 1 - 382 71 GLN H H 7.99 . 1 - 383 71 GLN HA H 4.23 . 1 - 384 71 GLN HB2 H 2.52 . 2 - 385 71 GLN HB3 H 1.99 . 2 - 386 71 GLN HG2 H 2.38 . 1 - 387 71 GLN HG3 H 2.38 . 1 - 388 71 GLN NE2 N 111.50 . 1 - 389 71 GLN HE21 H 6.26 . 2 - 390 71 GLN HE22 H 7.37 . 2 - 391 71 GLN N N 120.60 . 1 - 392 72 ILE H H 8.77 . 1 - 393 72 ILE HA H 3.56 . 1 - 394 72 ILE HB H 2.13 . 1 - 395 72 ILE HG2 H 1.01 . 1 - 396 72 ILE HD1 H 0.75 . 1 - 397 72 ILE N N 123.00 . 1 - 398 73 ASP H H 9.09 . 1 - 399 73 ASP HA H 4.65 . 1 - 400 73 ASP HB2 H 2.65 . 2 - 401 73 ASP HB3 H 2.96 . 2 - 402 73 ASP N N 121.40 . 1 - 403 74 ASP H H 8.21 . 1 - 404 74 ASP HA H 4.53 . 1 - 405 74 ASP HB2 H 2.73 . 2 - 406 74 ASP HB3 H 2.90 . 2 - 407 74 ASP N N 122.00 . 1 - 408 75 ALA H H 7.96 . 1 - 409 75 ALA HA H 4.13 . 1 - 410 75 ALA HB H 1.54 . 1 - 411 75 ALA N N 122.90 . 1 - 412 76 LEU H H 9.27 . 1 - 413 76 LEU HA H 3.88 . 1 - 414 76 LEU HB2 H 1.70 . 2 - 415 76 LEU HB3 H 2.04 . 2 - 416 76 LEU HG H 1.34 . 1 - 417 76 LEU HD1 H 0.74 . 2 - 418 76 LEU HD2 H 0.99 . 2 - 419 76 LEU N N 121.00 . 1 - 420 77 LYS H H 7.94 . 1 - 421 77 LYS HA H 4.09 . 1 - 422 77 LYS HB2 H 2.05 . 2 - 423 77 LYS HB3 H 1.64 . 2 - 424 77 LYS HG2 H 1.77 . 1 - 425 77 LYS HG3 H 1.77 . 1 - 426 77 LYS N N 120.00 . 1 - 427 78 LEU H H 7.12 . 1 - 428 78 LEU HA H 4.15 . 1 - 429 78 LEU HB2 H 2.05 . 1 - 430 78 LEU HB3 H 2.05 . 1 - 431 78 LEU HD1 H 0.83 . 1 - 432 78 LEU HD2 H 0.83 . 1 - 433 78 LEU N N 117.10 . 1 - 434 79 ALA H H 8.58 . 1 - 435 79 ALA HA H 3.73 . 1 - 436 79 ALA HB H 1.40 . 1 - 437 79 ALA N N 121.70 . 1 - 438 80 ASN H H 9.01 . 1 - 439 80 ASN HA H 4.52 . 1 - 440 80 ASN HB2 H 2.88 . 2 - 441 80 ASN HB3 H 3.04 . 2 - 442 80 ASN ND2 N 114.70 . 1 - 443 80 ASN HD21 H 6.95 . 2 - 444 80 ASN HD22 H 7.46 . 2 - 445 80 ASN N N 117.90 . 1 - 446 81 GLU H H 7.57 . 1 - 447 81 GLU HA H 4.48 . 1 - 448 81 GLU HB2 H 2.26 . 2 - 449 81 GLU HB3 H 2.68 . 2 - 450 81 GLU HG2 H 2.48 . 1 - 451 81 GLU HG3 H 2.48 . 1 - 452 81 GLU N N 117.10 . 1 - 453 82 GLY H H 7.98 . 1 - 454 82 GLY HA2 H 3.61 . 2 - 455 82 GLY HA3 H 4.34 . 2 - 456 82 GLY N N 106.60 . 1 - 457 83 LYS H H 7.99 . 1 - 458 83 LYS HA H 4.55 . 1 - 459 83 LYS HB2 H 1.83 . 1 - 460 83 LYS HB3 H 1.83 . 1 - 461 83 LYS HG2 H 1.35 . 1 - 462 83 LYS HG3 H 1.35 . 1 - 463 83 LYS N N 123.40 . 1 - 464 84 VAL H H 7.73 . 1 - 465 84 VAL HA H 3.28 . 1 - 466 84 VAL HB H 2.10 . 1 - 467 84 VAL HG1 H 0.80 . 2 - 468 84 VAL HG2 H 0.92 . 2 - 469 84 VAL N N 121.60 . 1 - 470 85 LYS H H 8.64 . 1 - 471 85 LYS HA H 4.51 . 1 - 472 85 LYS HB2 H 1.94 . 2 - 473 85 LYS HB3 H 1.83 . 2 - 474 85 LYS N N 119.40 . 1 - 475 86 GLU H H 9.45 . 1 - 476 86 GLU HA H 4.10 . 1 - 477 86 GLU HB2 H 2.09 . 2 - 478 86 GLU HB3 H 2.13 . 2 - 479 86 GLU HG2 H 2.38 . 2 - 480 86 GLU HG3 H 2.58 . 2 - 481 86 GLU N N 120.90 . 1 - 482 87 ALA H H 8.59 . 1 - 483 87 ALA HA H 4.12 . 1 - 484 87 ALA HB H 1.52 . 1 - 485 87 ALA N N 124.00 . 1 - 486 88 GLN H H 8.77 . 1 - 487 88 GLN HA H 3.78 . 1 - 488 88 GLN HB2 H 2.54 . 1 - 489 88 GLN HB3 H 2.54 . 1 - 490 88 GLN N N 116.30 . 1 - 491 89 ALA H H 8.21 . 1 - 492 89 ALA HA H 4.23 . 1 - 493 89 ALA HB H 1.56 . 1 - 494 89 ALA N N 122.00 . 1 - 495 90 ALA H H 8.16 . 1 - 496 90 ALA HA H 4.20 . 1 - 497 90 ALA HB H 1.55 . 1 - 498 90 ALA N N 121.10 . 1 - 499 91 ALA H H 8.42 . 1 - 500 91 ALA HA H 4.00 . 1 - 501 91 ALA HB H 1.54 . 1 - 502 91 ALA N N 120.40 . 1 - 503 92 GLU H H 7.80 . 1 - 504 92 GLU HA H 4.14 . 1 - 505 92 GLU N N 115.40 . 1 - 506 93 GLN H H 7.53 . 1 - 507 93 GLN HA H 4.25 . 1 - 508 93 GLN HB2 H 2.29 . 2 - 509 93 GLN HB3 H 2.16 . 2 - 510 93 GLN HG2 H 2.51 . 2 - 511 93 GLN HG3 H 2.57 . 2 - 512 93 GLN NE2 N 116.00 . 1 - 513 93 GLN HE21 H 6.99 . 2 - 514 93 GLN HE22 H 7.61 . 2 - 515 93 GLN N N 116.10 . 1 - 516 94 LEU H H 7.84 . 1 - 517 94 LEU HA H 4.19 . 1 - 518 94 LEU HB2 H 2.01 . 1 - 519 94 LEU HB3 H 2.01 . 1 - 520 94 LEU N N 118.70 . 1 - 521 95 LYS H H 7.78 . 1 - 522 95 LYS HA H 4.00 . 1 - 523 95 LYS HB2 H 1.98 . 1 - 524 95 LYS HB3 H 1.98 . 1 - 525 95 LYS N N 117.40 . 1 - 526 96 THR H H 7.72 . 1 - 527 96 THR HA H 4.22 . 1 - 528 96 THR HB H 4.44 . 1 - 529 96 THR HG2 H 1.28 . 1 - 530 96 THR N N 112.20 . 1 - 531 97 THR H H 7.82 . 1 - 532 97 THR HA H 4.12 . 1 - 533 97 THR HB H 4.24 . 1 - 534 97 THR HG2 H 1.16 . 1 - 535 97 THR N N 117.40 . 1 - 536 98 ARG H H 8.46 . 1 - 537 98 ARG HA H 4.12 . 1 - 538 98 ARG HB2 H 1.82 . 2 - 539 98 ARG HB3 H 1.97 . 2 - 540 98 ARG N N 120.90 . 1 - 541 99 ASN H H 8.37 . 1 - 542 99 ASN HA H 4.58 . 1 - 543 99 ASN HB2 H 2.92 . 1 - 544 99 ASN HB3 H 2.92 . 1 - 545 99 ASN N N 117.80 . 1 - 546 100 ALA H H 8.07 . 1 - 547 100 ALA HA H 4.14 . 1 - 548 100 ALA HB H 1.30 . 1 - 549 100 ALA N N 122.10 . 1 - 550 101 TYR H H 8.15 . 1 - 551 101 TYR HA H 4.39 . 1 - 552 101 TYR HB2 H 2.92 . 2 - 553 101 TYR HB3 H 3.18 . 2 - 554 101 TYR HD1 H 7.16 . 1 - 555 101 TYR HD2 H 7.16 . 1 - 556 101 TYR HE1 H 6.74 . 1 - 557 101 TYR HE2 H 6.74 . 1 - 558 101 TYR N N 116.40 . 1 - 559 102 HIS H H 8.25 . 1 - 560 102 HIS HA H 4.56 . 1 - 561 102 HIS HB2 H 3.38 . 2 - 562 102 HIS HB3 H 3.42 . 2 - 563 102 HIS HD2 H 7.34 . 1 - 564 102 HIS HE1 H 8.44 . 1 - 565 102 HIS N N 118.60 . 1 - 566 103 GLN H H 8.20 . 1 - 567 103 GLN HA H 4.14 . 1 - 568 103 GLN HB2 H 2.07 . 1 - 569 103 GLN HB3 H 2.07 . 1 - 570 103 GLN HG2 H 2.37 . 1 - 571 103 GLN HG3 H 2.37 . 1 - 572 103 GLN NE2 N 114.70 . 1 - 573 103 GLN HE21 H 6.63 . 2 - 574 103 GLN HE22 H 7.44 . 2 - 575 103 GLN N N 117.70 . 1 - 576 104 LYS H H 7.84 . 1 - 577 104 LYS HA H 4.13 . 1 - 578 104 LYS HB2 H 1.49 . 1 - 579 104 LYS HB3 H 1.49 . 1 - 580 104 LYS HG2 H 1.21 . 1 - 581 104 LYS HG3 H 1.21 . 1 - 582 104 LYS HD2 H 1.58 . 1 - 583 104 LYS HD3 H 1.58 . 1 - 584 104 LYS HE2 H 2.90 . 1 - 585 104 LYS HE3 H 2.90 . 1 - 586 104 LYS N N 118.70 . 1 - 587 105 TYR H H 8.09 . 1 - 588 105 TYR HA H 4.74 . 1 - 589 105 TYR HB2 H 2.85 . 2 - 590 105 TYR HB3 H 3.28 . 2 - 591 105 TYR HD1 H 7.21 . 1 - 592 105 TYR HD2 H 7.21 . 1 - 593 105 TYR HE1 H 6.91 . 1 - 594 105 TYR HE2 H 6.91 . 1 - 595 105 TYR N N 117.90 . 1 - 596 106 ARG H H 7.59 . 1 - 597 106 ARG HA H 4.21 . 1 - 598 106 ARG HB2 H 1.61 . 2 - 599 106 ARG HB3 H 1.74 . 2 - 600 106 ARG HG2 H 1.81 . 1 - 601 106 ARG HG3 H 1.81 . 1 - 602 106 ARG NE N 89.10 . 1 - 603 106 ARG HD2 H 3.15 . 1 - 604 106 ARG HD3 H 3.15 . 1 - 605 106 ARG HE H 7.35 . 1 - 606 106 ARG N N 125.00 . 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr1673.str.corr b/train_model/shifts/bmr1673.str.corr deleted file mode 100644 index 1a92d2a..0000000 --- a/train_model/shifts/bmr1673.str.corr +++ /dev/null @@ -1,1219 +0,0 @@ -data_1673 - -#Corrected using PDB structure: 1D03A -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 4 G HA 4.93 2.93 -# 40 D HA 4.12 4.85 -# 53 G HA 4.10 3.23 -# 57 W HA 2.82 4.62 -# 98 F HA 5.27 4.46 -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -# 1 A N 40.47 123.60 -# 8 G N 117.27 105.71 -# 13 V N 130.67 119.02 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -# 13 V H 10.87 7.91 -# 14 T H 11.18 8.06 -# 63 Q H 5.72 8.67 -# 88 A H 6.13 8.30 -#142 A H 5.32 7.71 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.04 N/A N/A N/A -1.33 0.08 -# -#bmr1673.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr1673.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A -1.33 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.02 N/A N/A N/A +/-0.26 +/-0.06 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.846 N/A N/A N/A 0.565 0.589 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.150 N/A N/A N/A 1.654 0.365 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -1H and 15N Resonance Assignments of Oxidized Flavodoxin from Anacystis nidulans -with 3D NMR -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Clubb Robert T. . - 2 Thanabal V. . . - 3 Osborne C. . . - 4 Wagner Gerhard . . - - stop_ - - _BMRB_accession_number 1673 - _BMRB_flat_file_name bmr1673.str - _Entry_type revision - _Submission_date 1995-07-31 - _Accession_date 1996-03-25 - _Entry_origination BMRB - _NMR_STAR_version 2.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 552 - '15N chemical shifts' 174 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' - 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' - 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full -; - Clubb, Robert T., Thanabal, V., Osborne, C., Wagner, Gerhard, - "1H and 15N Resonance Assignments of Oxidized Flavodoxin from Anacystis - nidulans with 3D NMR," - Biochemistry 30 (31), 7718-7730 (1991). -; - _Citation_title -; -1H and 15N Resonance Assignments of Oxidized Flavodoxin from Anacystis nidulans -with 3D NMR -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Clubb Robert T. . - 2 Thanabal V. . . - 3 Osborne C. . . - 4 Wagner Gerhard . . - - stop_ - - _Journal_abbreviation Biochemistry - _Journal_volume 30 - _Journal_issue 31 - _Page_first 7718 - _Page_last 7730 - _Year 1991 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_flavodoxin - _Saveframe_category molecular_system - - _Mol_system_name flavodoxin - _Abbreviation_common ? - - loop_ - _Mol_system_component_name - _Mol_label - - flavodoxin $flavodoxin - - stop_ - - _System_physical_state ? - _System_oligomer_state ? - _System_paramagnetic ? - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1CZN "A Chain A, Refined Structures Of Oxidized Flavodoxin From Anacystis Nidulans" . - PDB 1OFV "Flavodoxin (Oxidized Form)" . - PDB 1CZL "A Chain A, Comparisons Of Wild Type And Mutant Flavodoxins From Anacystis Nidulans. Structural Determinants Of The Redox Potentials." . - PDB 1D04 "A Chain A, Comparisons Of Wild Type And Mutant Flavodoxins From Anacystis Nidulans. Structural Determinants Of The Redox Potentials." . - PDB 1CZU "A Chain A, Refined Structures Of Oxidized Flavodoxin From Anacystis Nidulans" . - PDB 1CZR "A Chain A, Comparisons Of Wild Type And Mutant Flavodoxins From Anacystis Nidulans. Structural Determinants Of The Redox Potentials" . - PDB 1CZK "A Chain A, Comparisons Of Wild Type And Mutant Flavodoxins From Anacystis Nidulans. Structural Determinants Of The Redox Potentials" . - PDB 1CZO "A Chain A, Comparisons Of Wild Type And Mutant Flavodoxins From Anacystis Nidulans. Structural Determinants Of The Redox Potentials." . - PDB 1D03 "A Chain A, Refined Structures Of Oxidized Flavodoxin From Anacystis Nidulans" . - PDB 1CZH "A Chain A, Comparisons Of Wild Type And Mutant Flavodoxins From Anacystis Nidulans. Structural Determinants Of The Redox Potentials" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_flavodoxin - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common flavodoxin - _Abbreviation_common ? - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 169 - _Mol_residue_sequence -; -AKIGLFYGTQTGVTQTIAQS -IQQEFGGESIVDLNDIANAD -ASDLNAYDYLIIGCPTWNVG -ELQSDWEGIYDDLDSVNFQG -KKVAYFGAGDQVGYSDNFQD -AMGILEEKISSLGSQTVGYW -PIEGYDFNESKAVRNNQFVG -LAIDEDNQPDLTKNRIKTWV -SQLKSEFGL -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 ALA 2 LYS 3 ILE 4 GLY 5 LEU - 6 PHE 7 TYR 8 GLY 9 THR 10 GLN - 11 THR 12 GLY 13 VAL 14 THR 15 GLN - 16 THR 17 ILE 18 ALA 19 GLN 20 SER - 21 ILE 22 GLN 23 GLN 24 GLU 25 PHE - 26 GLY 27 GLY 28 GLU 29 SER 30 ILE - 31 VAL 32 ASP 33 LEU 34 ASN 35 ASP - 36 ILE 37 ALA 38 ASN 39 ALA 40 ASP - 41 ALA 42 SER 43 ASP 44 LEU 45 ASN - 46 ALA 47 TYR 48 ASP 49 TYR 50 LEU - 51 ILE 52 ILE 53 GLY 54 CYS 55 PRO - 56 THR 57 TRP 58 ASN 59 VAL 60 GLY - 61 GLU 62 LEU 63 GLN 64 SER 65 ASP - 66 TRP 67 GLU 68 GLY 69 ILE 70 TYR - 71 ASP 72 ASP 73 LEU 74 ASP 75 SER - 76 VAL 77 ASN 78 PHE 79 GLN 80 GLY - 81 LYS 82 LYS 83 VAL 84 ALA 85 TYR - 86 PHE 87 GLY 88 ALA 89 GLY 90 ASP - 91 GLN 92 VAL 93 GLY 94 TYR 95 SER - 96 ASP 97 ASN 98 PHE 99 GLN 100 ASP - 101 ALA 102 MET 103 GLY 104 ILE 105 LEU - 106 GLU 107 GLU 108 LYS 109 ILE 110 SER - 111 SER 112 LEU 113 GLY 114 SER 115 GLN - 116 THR 117 VAL 118 GLY 119 TYR 120 TRP - 121 PRO 122 ILE 123 GLU 124 GLY 125 TYR - 126 ASP 127 PHE 128 ASN 129 GLU 130 SER - 131 LYS 132 ALA 133 VAL 134 ARG 135 ASN - 136 ASN 137 GLN 138 PHE 139 VAL 140 GLY - 141 LEU 142 ALA 143 ILE 144 ASP 145 GLU - 146 ASP 147 ASN 148 GLN 149 PRO 150 ASP - 151 LEU 152 THR 153 LYS 154 ASN 155 ARG - 156 ILE 157 LYS 158 THR 159 TRP 160 VAL - 161 SER 162 GLN 163 LEU 164 LYS 165 SER - 166 GLU 167 PHE 168 GLY 169 LEU - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-05-28 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1CZL "A Chain A, Comparisons Of Wild Type And MutantFlavodoxins From Anacystis Nidulans. StructuralDeterminants Of The Redox Potentials." 100.00 169 99 100 10e-95 - PDB 1CZN "A Chain A, Refined Structures Of OxidizedFlavodoxin From Anacystis Nidulans" 100.00 169 99 100 10e-95 - PDB 1CZU "A Chain A, Refined Structures Of OxidizedFlavodoxin From Anacystis Nidulans" 100.00 169 99 100 10e-95 - PDB 1D04 "A Chain A, Comparisons Of Wild Type And MutantFlavodoxins From Anacystis Nidulans. StructuralDeterminants Of The Redox Potentials" 100.00 169 99 100 10e-95 - PDB 1OFV "Flavodoxin (Oxidized Form)" 100.00 169 99 100 10e-95 - PDB 1CZH "A Chain A, Comparisons Of Wild Type And MutantFlavodoxins From Anacystis Nidulans. StructuralDeterminants Of The Redox Potentials." 100.00 169 99 99 6e-94 - PDB 1CZK "A Chain A, Comparisons Of Wild Type And MutantFlavodoxins From Anacystis Nidulans. StructuralDeterminants Of The Redox Potentials" 100.00 169 99 100 5e-94 - PDB 1CZO "A Chain A, Comparisons Of Wild Type And MutantFlavodoxins From Anacystis Nidulans. StructuralDeterminants Of The Redox Potentials." 100.00 169 99 99 6e-94 - PDB 1CZR "A Chain A, Comparisons Of Wild Type And MutantFlavodoxins From Anacystis Nidulans. StructuralDeterminants Of The Redox Potentials" 100.00 169 99 100 5e-94 - PDB 1D03 "A Chain A, Refined Structures Of OxidizedFlavodoxin From Anacystis Nidulans" 100.00 169 99 99 6e-94 - GenBank AAA22050.1 "flavodoxin protein" 99.41 170 99 100 10e-95 - PIR A28670 "flavodoxin [validated] - Synechococcus sp" 99.41 170 99 100 10e-95 - REF ZP_00202186.1 "COG0716: Flavodoxins [Synechococcuselongatus PCC 7942]" 99.41 170 99 100 10e-95 - SWISS-PROT P10340 "FLAV_SYNP7 Flavodoxin" 99.41 170 99 100 10e-95 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Genus - _Species - _Strain - - $flavodoxin . ? Anacystis nidulans R2 - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Genus - _Species - _Strain - - $flavodoxin 'not available' Escherichia coli W1485 - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - ? ? ? ? - - stop_ - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_condition_set_one - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 6.6 . na - temperature 303 . K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chem_shift_reference_par_set_one - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Chem_shift_value - - TSP H 0 - 'liquid ammonia' N 0 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_assignment_data_set_one - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_one - - stop_ - - _Sample_conditions_label $sample_condition_set_one - _Chem_shift_reference_set_label $chem_shift_reference_par_set_one - _Mol_system_component_name 'flavodoxin' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 ALA HA H 4.10 . 1 - 2 1 ALA HB H 1.44 . 1 - 3 1 ALA N N 40.47 . 1 - 4 2 LYS H H 8.61 . 1 - 5 2 LYS HA H 4.31 . 1 - 6 2 LYS N N 119.37 . 1 - 7 3 ILE H H 7.61 . 1 - 8 3 ILE HA H 4.56 . 1 - 9 3 ILE N N 117.77 . 1 - 10 4 GLY H H 8.26 . 1 - 11 4 GLY HA2 H 1.61 . 2 - 12 4 GLY HA3 H 3.36 . 2 - 13 4 GLY N N 117.27 . 1 - 14 5 LEU H H 8.65 . 1 - 15 5 LEU N N 130.27 . 1 - 16 6 PHE H H 9.62 . 1 - 17 6 PHE HA H 5.68 . 1 - 18 6 PHE HB2 H 2.83 . 2 - 19 6 PHE HB3 H 3.16 . 2 - 20 6 PHE N N 127.37 . 1 - 21 7 TYR H H 8.52 . 1 - 22 7 TYR HA H 6.45 . 1 - 23 7 TYR HB2 H 2.93 . 2 - 24 7 TYR HB3 H 2.65 . 2 - 25 7 TYR N N 120.57 . 1 - 26 8 GLY H H 7.53 . 1 - 27 8 GLY HA2 H 3.56 . 2 - 28 8 GLY HA3 H 4.89 . 2 - 29 8 GLY N N 117.27 . 1 - 30 9 THR H H 8.92 . 1 - 31 9 THR HA H 5.01 . 1 - 32 9 THR HB H 4.04 . 1 - 33 9 THR HG2 H 1.30 . 1 - 34 9 THR N N 114.97 . 1 - 35 10 GLN H H 10.98 . 1 - 36 10 GLN HA H 4.61 . 1 - 37 10 GLN N N 131.57 . 1 - 38 11 THR H H 9.67 . 1 - 39 11 THR HA H 4.80 . 1 - 40 11 THR HG2 H 1.47 . 1 - 41 11 THR N N 111.07 . 1 - 42 11 THR OOH H 6.94 . 1 - 43 12 GLY H H 8.29 . 1 - 44 12 GLY HA2 H 3.67 . 2 - 45 12 GLY HA3 H 4.50 . 2 - 46 12 GLY N N 112.17 . 1 - 47 13 VAL H H 10.79 . 1 - 48 13 VAL HA H 3.65 . 1 - 49 13 VAL HB H 2.64 . 1 - 50 13 VAL HG1 H 1.14 . 2 - 51 13 VAL HG2 H 0.90 . 2 - 52 13 VAL N N 130.67 . 1 - 53 14 THR H H 11.10 . 1 - 54 14 THR HA H 3.71 . 1 - 55 14 THR HB H 4.31 . 1 - 56 14 THR HG2 H 1.31 . 1 - 57 14 THR N N 120.57 . 1 - 58 15 GLN H H 6.62 . 1 - 59 15 GLN HA H 2.94 . 1 - 60 15 GLN N N 118.57 . 1 - 61 16 THR H H 7.81 . 1 - 62 16 THR HA H 4.41 . 1 - 63 16 THR HB H 4.01 . 1 - 64 16 THR HG2 H 1.31 . 1 - 65 16 THR N N 116.87 . 1 - 66 17 ILE H H 8.32 . 1 - 67 17 ILE HA H 3.49 . 1 - 68 17 ILE N N 122.67 . 1 - 69 18 ALA H H 8.31 . 1 - 70 18 ALA HA H 3.56 . 1 - 71 18 ALA HB H 1.31 . 1 - 72 18 ALA N N 122.47 . 1 - 73 19 GLN H H 8.24 . 1 - 74 19 GLN HA H 3.76 . 1 - 75 19 GLN N N 117.27 . 1 - 76 20 SER H H 7.90 . 1 - 77 20 SER HA H 4.31 . 1 - 78 20 SER HB2 H 3.89 . 2 - 79 20 SER HB3 H 4.11 . 2 - 80 20 SER N N 117.67 . 1 - 81 21 ILE H H 8.67 . 1 - 82 21 ILE HA H 3.38 . 1 - 83 21 ILE N N 124.17 . 1 - 84 22 GLN H H 8.41 . 1 - 85 22 GLN HA H 3.71 . 1 - 86 22 GLN N N 118.97 . 1 - 87 23 GLN H H 8.10 . 1 - 88 23 GLN HA H 3.94 . 1 - 89 23 GLN NE2 N 111.10 . 1 - 90 23 GLN HE21 H 7.36 . 2 - 91 23 GLN HE22 H 7.66 . 2 - 92 23 GLN N N 118.27 . 1 - 93 24 GLU H H 8.51 . 1 - 94 24 GLU HA H 4.01 . 1 - 95 24 GLU N N 122.27 . 1 - 96 25 PHE H H 8.06 . 1 - 97 25 PHE HA H 3.91 . 1 - 98 25 PHE HB2 H 1.90 . 2 - 99 25 PHE HB3 H 3.03 . 2 - 100 25 PHE N N 116.67 . 1 - 101 26 GLY H H 7.59 . 1 - 102 26 GLY HA2 H 3.74 . 2 - 103 26 GLY HA3 H 4.64 . 2 - 104 26 GLY N N 102.57 . 1 - 105 27 GLY H H 8.44 . 1 - 106 27 GLY HA2 H 3.63 . 2 - 107 27 GLY HA3 H 4.66 . 2 - 108 27 GLY N N 108.77 . 1 - 109 28 GLU H H 9.16 . 1 - 110 28 GLU HA H 4.49 . 1 - 111 28 GLU N N 119.77 . 1 - 112 29 SER H H 8.74 . 1 - 113 29 SER HA H 4.36 . 1 - 114 29 SER HB2 H 3.96 . 1 - 115 29 SER HB3 H 3.96 . 1 - 116 29 SER N N 113.97 . 1 - 117 30 ILE H H 7.76 . 1 - 118 30 ILE HA H 4.30 . 1 - 119 30 ILE N N 121.07 . 1 - 120 31 VAL H H 7.51 . 1 - 121 31 VAL HA H 4.61 . 1 - 122 31 VAL N N 118.47 . 1 - 123 32 ASP H H 8.41 . 1 - 124 32 ASP HA H 4.91 . 1 - 125 32 ASP HB2 H 2.41 . 2 - 126 32 ASP HB3 H 2.61 . 2 - 127 32 ASP N N 126.47 . 1 - 128 33 LEU H H 8.66 . 1 - 129 33 LEU HA H 4.60 . 1 - 130 33 LEU N N 124.27 . 1 - 131 34 ASN H H 8.69 . 1 - 132 34 ASN HA H 4.74 . 1 - 133 34 ASN HB2 H 1.95 . 2 - 134 34 ASN HB3 H 3.94 . 2 - 135 34 ASN N N 122.87 . 1 - 136 35 ASP H H 8.42 . 1 - 137 35 ASP HA H 3.55 . 1 - 138 35 ASP HB2 H 2.34 . 2 - 139 35 ASP HB3 H 2.64 . 2 - 140 35 ASP N N 124.77 . 1 - 141 36 ILE H H 9.49 . 1 - 142 36 ILE HA H 3.79 . 1 - 143 36 ILE N N 132.27 . 1 - 144 37 ALA H H 8.57 . 1 - 145 37 ALA HA H 3.83 . 1 - 146 37 ALA HB H 1.14 . 1 - 147 37 ALA N N 123.77 . 1 - 148 38 ASN H H 7.59 . 1 - 149 38 ASN HA H 4.90 . 1 - 150 38 ASN HB2 H 2.58 . 2 - 151 38 ASN HB3 H 3.03 . 2 - 152 38 ASN N N 112.27 . 1 - 153 39 ALA H H 7.17 . 1 - 154 39 ALA HA H 4.57 . 1 - 155 39 ALA HB H 1.53 . 1 - 156 39 ALA N N 122.77 . 1 - 157 40 ASP H H 6.96 . 1 - 158 40 ASP HA H 4.16 . 1 - 159 40 ASP HB2 H 2.26 . 2 - 160 40 ASP HB3 H 2.56 . 2 - 161 40 ASP N N 119.07 . 1 - 162 41 ALA H H 9.06 . 1 - 163 41 ALA HA H 3.65 . 1 - 164 41 ALA HB H 1.14 . 1 - 165 41 ALA N N 125.97 . 1 - 166 42 SER H H 8.16 . 1 - 167 42 SER HA H 3.86 . 1 - 168 42 SER N N 107.97 . 1 - 169 43 ASP H H 8.25 . 1 - 170 43 ASP HA H 4.51 . 1 - 171 43 ASP HB2 H 3.01 . 1 - 172 43 ASP HB3 H 3.01 . 1 - 173 43 ASP N N 125.07 . 1 - 174 44 LEU H H 7.52 . 1 - 175 44 LEU HA H 3.86 . 1 - 176 44 LEU N N 118.47 . 1 - 177 45 ASN H H 7.36 . 1 - 178 45 ASN HA H 4.16 . 1 - 179 45 ASN HB2 H 2.76 . 1 - 180 45 ASN HB3 H 2.76 . 1 - 181 45 ASN N N 111.87 . 1 - 182 46 ALA H H 7.10 . 1 - 183 46 ALA HA H 3.95 . 1 - 184 46 ALA HB H 1.28 . 1 - 185 46 ALA N N 118.47 . 1 - 186 47 TYR H H 6.81 . 1 - 187 47 TYR HA H 4.61 . 1 - 188 47 TYR HB2 H 3.35 . 2 - 189 47 TYR HB3 H 2.58 . 2 - 190 47 TYR N N 114.37 . 1 - 191 48 ASP H H 9.23 . 1 - 192 48 ASP HA H 4.51 . 1 - 193 48 ASP HB2 H 2.04 . 2 - 194 48 ASP HB3 H 2.25 . 2 - 195 48 ASP N N 122.27 . 1 - 196 49 TYR H H 7.09 . 1 - 197 49 TYR HA H 5.34 . 1 - 198 49 TYR HB2 H 2.45 . 2 - 199 49 TYR HB3 H 1.69 . 2 - 200 49 TYR N N 116.97 . 1 - 201 50 LEU H H 8.61 . 1 - 202 50 LEU HA H 5.66 . 1 - 203 50 LEU N N 122.97 . 1 - 204 51 ILE H H 8.87 . 1 - 205 51 ILE HA H 5.04 . 1 - 206 51 ILE N N 118.57 . 1 - 207 52 ILE H H 9.56 . 1 - 208 52 ILE HA H 5.03 . 1 - 209 52 ILE N N 130.97 . 1 - 210 53 GLY H H 9.33 . 1 - 211 53 GLY HA2 H 4.14 . 1 - 212 53 GLY HA3 H 4.14 . 1 - 213 53 GLY N N 113.37 . 1 - 214 54 CYS H H 8.08 . 1 - 215 54 CYS HA H 5.27 . 1 - 216 54 CYS HB2 H 1.53 . 2 - 217 54 CYS HB3 H 2.43 . 2 - 218 54 CYS HG H 2.95 . 1 - 219 54 CYS N N 125.07 . 1 - 220 56 THR H H 7.11 . 1 - 221 56 THR HA H 4.56 . 1 - 222 56 THR HB H 3.56 . 1 - 223 56 THR HG2 H 1.28 . 1 - 224 56 THR N N 112.47 . 1 - 225 57 TRP H H 8.41 . 1 - 226 57 TRP HA H 2.86 . 1 - 227 57 TRP HB2 H 2.06 . 1 - 228 57 TRP HB3 H 2.06 . 1 - 229 57 TRP NE1 N 133.20 . 1 - 230 57 TRP HD1 H 6.38 . 1 - 231 57 TRP HE1 H 11.47 . 1 - 232 57 TRP HE3 H 7.00 . 1 - 233 57 TRP HZ2 H 8.00 . 1 - 234 57 TRP HZ3 H 7.08 . 1 - 235 57 TRP HH2 H 7.33 . 1 - 236 57 TRP N N 127.87 . 1 - 237 58 ASN H H 6.41 . 1 - 238 58 ASN HA H 4.87 . 1 - 239 58 ASN HB2 H 2.77 . 2 - 240 58 ASN HB3 H 3.13 . 2 - 241 58 ASN N N 114.17 . 1 - 242 59 VAL H H 8.21 . 1 - 243 59 VAL HA H 3.80 . 1 - 244 59 VAL HB H 2.95 . 1 - 245 59 VAL HG1 H 1.19 . 2 - 246 59 VAL HG2 H 1.02 . 2 - 247 59 VAL N N 112.57 . 1 - 248 60 GLY H H 7.96 . 1 - 249 60 GLY HA2 H 3.67 . 2 - 250 60 GLY HA3 H 4.50 . 2 - 251 60 GLY N N 106.07 . 1 - 252 61 GLU H H 8.54 . 1 - 253 61 GLU HA H 4.61 . 1 - 254 61 GLU N N 117.87 . 1 - 255 62 LEU H H 8.42 . 1 - 256 62 LEU HA H 3.85 . 1 - 257 62 LEU N N 117.57 . 1 - 258 63 GLN H H 5.64 . 1 - 259 63 GLN HA H 4.01 . 1 - 260 63 GLN N N 119.77 . 1 - 261 64 SER H H 8.45 . 1 - 262 64 SER HA H 3.98 . 1 - 263 64 SER HB2 H 3.76 . 1 - 264 64 SER HB3 H 3.76 . 1 - 265 65 ASP H H 7.49 . 1 - 266 65 ASP HA H 4.51 . 1 - 267 65 ASP HB2 H 2.81 . 2 - 268 65 ASP HB3 H 2.14 . 2 - 269 65 ASP N N 118.77 . 1 - 270 66 TRP H H 7.35 . 1 - 271 66 TRP HA H 4.51 . 1 - 272 66 TRP HB2 H 3.27 . 2 - 273 66 TRP HB3 H 3.37 . 2 - 274 66 TRP NE1 N 126.50 . 1 - 275 66 TRP HD1 H 7.45 . 1 - 276 66 TRP HE1 H 9.35 . 1 - 277 66 TRP N N 121.07 . 1 - 278 67 GLU H H 8.41 . 1 - 279 67 GLU HA H 3.96 . 1 - 280 67 GLU N N 120.07 . 1 - 281 68 GLY H H 7.81 . 1 - 282 68 GLY HA2 H 3.86 . 2 - 283 68 GLY HA3 H 4.06 . 2 - 284 68 GLY N N 103.07 . 1 - 285 69 ILE H H 7.15 . 1 - 286 69 ILE HA H 4.63 . 1 - 287 69 ILE N N 117.57 . 1 - 288 70 TYR H H 7.73 . 1 - 289 70 TYR HA H 4.01 . 1 - 290 70 TYR HB2 H 3.41 . 2 - 291 70 TYR HB3 H 3.11 . 2 - 292 70 TYR HD1 H 7.04 . 1 - 293 70 TYR HD2 H 7.04 . 1 - 294 70 TYR N N 124.37 . 1 - 295 71 ASP H H 8.79 . 1 - 296 71 ASP HA H 4.43 . 1 - 297 71 ASP HB2 H 2.79 . 2 - 298 71 ASP HB3 H 2.69 . 2 - 299 71 ASP N N 116.97 . 1 - 300 72 ASP H H 8.02 . 1 - 301 72 ASP HA H 4.78 . 1 - 302 72 ASP HB2 H 2.76 . 2 - 303 72 ASP HB3 H 2.72 . 2 - 304 72 ASP N N 118.57 . 1 - 305 73 LEU H H 7.66 . 1 - 306 73 LEU HA H 3.99 . 1 - 307 73 LEU N N 121.07 . 1 - 308 74 ASP H H 7.78 . 1 - 309 74 ASP HA H 4.49 . 1 - 310 74 ASP HB2 H 2.64 . 1 - 311 74 ASP HB3 H 2.64 . 1 - 312 74 ASP N N 113.37 . 1 - 313 75 SER H H 7.76 . 1 - 314 75 SER HA H 4.41 . 1 - 315 75 SER N N 113.37 . 1 - 316 76 VAL H H 7.81 . 1 - 317 76 VAL HA H 3.61 . 1 - 318 76 VAL HB H 1.94 . 1 - 319 76 VAL HG1 H 0.68 . 2 - 320 76 VAL HG2 H 0.33 . 2 - 321 76 VAL N N 126.67 . 1 - 322 77 ASN H H 8.28 . 1 - 323 77 ASN HA H 4.88 . 1 - 324 77 ASN HB2 H 2.72 . 2 - 325 77 ASN HB3 H 2.97 . 2 - 326 77 ASN N N 123.57 . 1 - 327 78 PHE H H 8.41 . 1 - 328 78 PHE HA H 4.22 . 1 - 329 78 PHE HB2 H 2.54 . 2 - 330 78 PHE HB3 H 3.19 . 2 - 331 78 PHE N N 124.07 . 1 - 332 79 GLN H H 8.02 . 1 - 333 79 GLN HA H 3.96 . 1 - 334 79 GLN N N 120.27 . 1 - 335 80 GLY H H 8.46 . 1 - 336 80 GLY HA2 H 3.84 . 2 - 337 80 GLY HA3 H 4.27 . 2 - 338 80 GLY N N 113.87 . 1 - 339 81 LYS H H 7.98 . 1 - 340 81 LYS HA H 4.61 . 1 - 341 81 LYS N N 119.97 . 1 - 342 82 LYS H H 7.98 . 1 - 343 82 LYS HA H 5.46 . 1 - 344 82 LYS N N 123.47 . 1 - 345 83 VAL H H 8.61 . 1 - 346 83 VAL HA H 5.09 . 1 - 347 83 VAL HB H 2.03 . 1 - 348 83 VAL HG1 H 0.87 . 1 - 349 83 VAL HG2 H 0.87 . 1 - 350 83 VAL N N 123.97 . 1 - 351 84 ALA H H 8.80 . 1 - 352 84 ALA HA H 5.64 . 1 - 353 84 ALA HB H 1.53 . 1 - 354 84 ALA N N 129.17 . 1 - 355 85 TYR H H 11.08 . 1 - 356 85 TYR HA H 5.60 . 1 - 357 85 TYR HB2 H 2.60 . 2 - 358 85 TYR HB3 H 2.47 . 2 - 359 85 TYR N N 119.67 . 1 - 360 86 PHE H H 8.84 . 1 - 361 86 PHE HA H 5.11 . 1 - 362 86 PHE HB2 H 2.39 . 2 - 363 86 PHE HB3 H 2.55 . 2 - 364 86 PHE N N 112.17 . 1 - 365 87 GLY H H 8.08 . 1 - 366 87 GLY HA2 H 3.59 . 2 - 367 87 GLY HA3 H 4.00 . 2 - 368 87 GLY N N 105.67 . 1 - 369 88 ALA H H 6.05 . 1 - 370 88 ALA HA H 5.42 . 1 - 371 88 ALA HB H 1.47 . 1 - 372 88 ALA N N 123.67 . 1 - 373 89 GLY H H 7.80 . 1 - 374 89 GLY HA2 H 3.98 . 2 - 375 89 GLY HA3 H 5.41 . 2 - 376 89 GLY N N 105.77 . 1 - 377 90 ASP H H 8.41 . 1 - 378 90 ASP HA H 4.91 . 1 - 379 90 ASP HB2 H 2.61 . 2 - 380 90 ASP HB3 H 2.41 . 2 - 381 90 ASP N N 120.17 . 1 - 382 91 GLN H H 8.79 . 1 - 383 91 GLN HA H 3.42 . 1 - 384 91 GLN NE2 N 111.50 . 1 - 385 91 GLN HE21 H 6.29 . 2 - 386 91 GLN HE22 H 9.40 . 2 - 387 91 GLN N N 122.47 . 1 - 388 92 VAL H H 7.40 . 1 - 389 92 VAL HA H 3.79 . 1 - 390 92 VAL HG1 H 0.84 . 2 - 391 92 VAL HG2 H 1.86 . 2 - 392 92 VAL N N 120.07 . 1 - 393 93 GLY H H 9.23 . 1 - 394 93 GLY HA2 H 3.09 . 2 - 395 93 GLY HA3 H 3.48 . 2 - 396 93 GLY N N 108.77 . 1 - 397 94 TYR H H 6.83 . 1 - 398 94 TYR HA H 4.61 . 1 - 399 94 TYR HB2 H 2.71 . 2 - 400 94 TYR HB3 H 2.57 . 2 - 401 94 TYR N N 117.57 . 1 - 402 95 SER H H 7.36 . 1 - 403 95 SER HA H 4.26 . 1 - 404 95 SER HB2 H 3.96 . 1 - 405 95 SER HB3 H 3.96 . 1 - 406 95 SER N N 113.47 . 1 - 407 96 ASP H H 8.39 . 1 - 408 96 ASP HA H 5.06 . 1 - 409 96 ASP HB2 H 2.90 . 2 - 410 96 ASP HB3 H 2.58 . 2 - 411 96 ASP N N 117.67 . 1 - 412 97 ASN H H 7.96 . 1 - 413 97 ASN HA H 5.45 . 1 - 414 97 ASN HB2 H 2.11 . 2 - 415 97 ASN HB3 H 3.27 . 2 - 416 97 ASN ND2 N 111.60 . 1 - 417 97 ASN HD21 H 6.66 . 2 - 418 97 ASN HD22 H 8.34 . 2 - 419 97 ASN N N 120.27 . 1 - 420 98 PHE H H 7.85 . 1 - 421 98 PHE HA H 5.31 . 1 - 422 98 PHE HB2 H 2.69 . 2 - 423 98 PHE HB3 H 3.40 . 2 - 424 98 PHE N N 125.77 . 1 - 425 99 GLN H H 7.94 . 1 - 426 99 GLN HA H 3.54 . 1 - 427 99 GLN HB2 H 1.34 . 1 - 428 99 GLN HB3 H 1.34 . 1 - 429 99 GLN N N 116.87 . 1 - 430 100 ASP H H 6.96 . 1 - 431 100 ASP HA H 4.16 . 1 - 432 100 ASP HB2 H 2.56 . 2 - 433 100 ASP HB3 H 2.29 . 2 - 434 100 ASP N N 117.07 . 1 - 435 101 ALA H H 8.95 . 1 - 436 101 ALA HA H 3.69 . 1 - 437 101 ALA HB H 1.31 . 1 - 438 101 ALA N N 118.57 . 1 - 439 102 MET H H 6.92 . 1 - 440 102 MET HA H 3.80 . 1 - 441 102 MET N N 114.57 . 1 - 442 103 GLY H H 6.98 . 1 - 443 103 GLY HA2 H 3.38 . 2 - 444 103 GLY HA3 H 3.59 . 2 - 445 103 GLY N N 103.27 . 1 - 446 104 ILE H H 8.20 . 1 - 447 104 ILE HA H 3.69 . 1 - 448 104 ILE N N 124.67 . 1 - 449 105 LEU H H 7.86 . 1 - 450 105 LEU HA H 3.96 . 1 - 451 105 LEU HB2 H 0.96 . 2 - 452 105 LEU HB3 H 1.46 . 2 - 453 105 LEU HG H 1.61 . 1 - 454 105 LEU HD1 H 0.24 . 2 - 455 105 LEU HD2 H 0.61 . 2 - 456 105 LEU N N 119.67 . 1 - 457 106 GLU H H 7.68 . 1 - 458 106 GLU HA H 3.82 . 1 - 459 106 GLU N N 120.07 . 1 - 460 107 GLU H H 8.05 . 1 - 461 107 GLU HA H 3.73 . 1 - 462 107 GLU N N 120.47 . 1 - 463 108 LYS H H 7.21 . 1 - 464 108 LYS HA H 4.14 . 1 - 465 108 LYS N N 117.87 . 1 - 466 109 ILE H H 8.74 . 1 - 467 109 ILE HA H 3.01 . 1 - 468 109 ILE N N 121.97 . 1 - 469 110 SER H H 9.02 . 1 - 470 110 SER HA H 4.30 . 1 - 471 110 SER HB2 H 3.92 . 1 - 472 110 SER HB3 H 3.92 . 1 - 473 110 SER N N 119.47 . 1 - 474 111 SER H H 7.41 . 1 - 475 111 SER HA H 4.47 . 1 - 476 111 SER HB2 H 4.12 . 2 - 477 111 SER HB3 H 4.20 . 2 - 478 111 SER N N 120.17 . 1 - 479 112 LEU H H 7.21 . 1 - 480 112 LEU HA H 4.63 . 1 - 481 112 LEU N N 122.07 . 1 - 482 113 GLY H H 7.81 . 1 - 483 113 GLY HA2 H 3.90 . 2 - 484 113 GLY HA3 H 4.46 . 2 - 485 113 GLY N N 105.37 . 1 - 486 114 SER H H 7.00 . 1 - 487 114 SER HA H 4.84 . 1 - 488 114 SER HB2 H 3.76 . 2 - 489 114 SER HB3 H 3.92 . 2 - 490 114 SER N N 114.37 . 1 - 491 115 GLN H H 8.66 . 1 - 492 115 GLN HA H 4.76 . 1 - 493 115 GLN N N 121.17 . 1 - 494 116 THR H H 8.82 . 1 - 495 116 THR HA H 5.29 . 1 - 496 116 THR HB H 4.24 . 1 - 497 116 THR N N 126.77 . 1 - 498 117 VAL H H 8.22 . 1 - 499 117 VAL HA H 4.67 . 1 - 500 117 VAL HB H 2.11 . 1 - 501 117 VAL HG1 H 0.56 . 2 - 502 117 VAL HG2 H 0.96 . 2 - 503 117 VAL N N 122.27 . 1 - 504 118 GLY H H 9.13 . 1 - 505 118 GLY HA2 H 3.82 . 2 - 506 118 GLY HA3 H 4.69 . 2 - 507 118 GLY N N 107.77 . 1 - 508 119 TYR H H 7.31 . 1 - 509 119 TYR HA H 4.42 . 1 - 510 119 TYR HB2 H 2.95 . 2 - 511 119 TYR HB3 H 2.82 . 2 - 512 119 TYR N N 116.37 . 1 - 513 120 TRP H H 8.78 . 1 - 514 120 TRP HA H 5.93 . 1 - 515 120 TRP HB2 H 3.06 . 2 - 516 120 TRP HB3 H 3.37 . 2 - 517 120 TRP NE1 N 129.60 . 1 - 518 120 TRP HD1 H 7.26 . 1 - 519 120 TRP HE1 H 10.32 . 1 - 520 120 TRP HE3 H 8.25 . 1 - 521 120 TRP HZ2 H 7.58 . 1 - 522 120 TRP HZ3 H 7.27 . 1 - 523 120 TRP HH2 H 7.40 . 1 - 524 120 TRP N N 125.17 . 1 - 525 122 ILE H H 7.63 . 1 - 526 122 ILE HA H 4.59 . 1 - 527 122 ILE N N 113.17 . 1 - 528 123 GLU H H 7.36 . 1 - 529 123 GLU HA H 4.26 . 1 - 530 123 GLU N N 123.37 . 1 - 531 124 GLY H H 9.11 . 1 - 532 124 GLY HA2 H 3.63 . 2 - 533 124 GLY HA3 H 4.13 . 2 - 534 124 GLY N N 112.07 . 1 - 535 125 TYR H H 7.63 . 1 - 536 125 TYR HA H 5.09 . 1 - 537 125 TYR HB2 H 3.30 . 2 - 538 125 TYR HB3 H 2.99 . 2 - 539 125 TYR N N 116.77 . 1 - 540 126 ASP H H 9.27 . 1 - 541 126 ASP HA H 4.97 . 1 - 542 126 ASP HB2 H 2.67 . 2 - 543 126 ASP HB3 H 2.43 . 2 - 544 126 ASP N N 123.77 . 1 - 545 127 PHE H H 7.54 . 1 - 546 127 PHE HA H 4.89 . 1 - 547 127 PHE HB2 H 2.94 . 2 - 548 127 PHE HB3 H 3.31 . 2 - 549 127 PHE N N 117.37 . 1 - 550 128 ASN H H 9.04 . 1 - 551 128 ASN HA H 4.79 . 1 - 552 128 ASN N N 119.47 . 1 - 553 129 GLU H H 8.90 . 1 - 554 129 GLU HA H 4.83 . 1 - 555 129 GLU N N 118.57 . 1 - 556 130 SER H H 8.37 . 1 - 557 130 SER HA H 4.86 . 1 - 558 130 SER HB2 H 3.42 . 2 - 559 130 SER HB3 H 3.96 . 2 - 560 130 SER N N 112.37 . 1 - 561 130 SER OOH H 5.94 . 1 - 562 131 LYS H H 9.24 . 1 - 563 131 LYS HA H 4.43 . 1 - 564 131 LYS N N 128.07 . 1 - 565 132 ALA H H 8.81 . 1 - 566 132 ALA HA H 4.19 . 1 - 567 132 ALA HB H 1.41 . 1 - 568 132 ALA N N 119.87 . 1 - 569 133 VAL H H 6.83 . 1 - 570 133 VAL HA H 4.65 . 1 - 571 133 VAL HB H 1.92 . 1 - 572 133 VAL HG1 H 0.50 . 2 - 573 133 VAL HG2 H 0.76 . 2 - 574 133 VAL N N 118.07 . 1 - 575 134 ARG H H 9.19 . 1 - 576 134 ARG HA H 4.57 . 1 - 577 134 ARG N N 128.07 . 1 - 578 135 ASN H H 9.36 . 1 - 579 135 ASN HA H 4.22 . 1 - 580 135 ASN HB2 H 2.74 . 2 - 581 135 ASN HB3 H 2.93 . 2 - 582 135 ASN N N 125.17 . 1 - 583 136 ASN H H 8.54 . 1 - 584 136 ASN HA H 4.21 . 1 - 585 136 ASN HB2 H 2.84 . 2 - 586 136 ASN HB3 H 3.04 . 2 - 587 136 ASN N N 112.77 . 1 - 588 137 GLN H H 7.65 . 1 - 589 137 GLN HA H 4.77 . 1 - 590 137 GLN NE2 N 111.30 . 1 - 591 137 GLN HE21 H 6.49 . 2 - 592 137 GLN HE22 H 7.14 . 2 - 593 137 GLN N N 115.57 . 1 - 594 138 PHE H H 9.82 . 1 - 595 138 PHE HA H 5.22 . 1 - 596 138 PHE HB2 H 3.33 . 2 - 597 138 PHE HB3 H 3.58 . 2 - 598 138 PHE N N 119.77 . 1 - 599 139 VAL H H 8.46 . 1 - 600 139 VAL HA H 3.96 . 1 - 601 139 VAL N N 112.07 . 1 - 602 140 GLY H H 6.64 . 1 - 603 140 GLY HA2 H 4.51 . 2 - 604 140 GLY HA3 H 4.61 . 2 - 605 140 GLY N N 103.07 . 1 - 606 141 LEU H H 7.08 . 1 - 607 141 LEU HA H 2.53 . 1 - 608 141 LEU N N 117.67 . 1 - 609 142 ALA H H 5.24 . 1 - 610 142 ALA HA H 3.99 . 1 - 611 142 ALA HB H 0.00 . 1 - 612 142 ALA N N 127.67 . 1 - 613 143 ILE H H 8.78 . 1 - 614 143 ILE HA H 4.33 . 1 - 615 143 ILE N N 127.07 . 1 - 616 144 ASP H H 8.16 . 1 - 617 144 ASP HA H 5.66 . 1 - 618 144 ASP HB2 H 3.06 . 2 - 619 144 ASP HB3 H 2.57 . 2 - 620 144 ASP N N 124.77 . 1 - 621 145 GLU H H 9.69 . 1 - 622 145 GLU HA H 4.24 . 1 - 623 145 GLU N N 127.67 . 1 - 624 146 ASP H H 8.21 . 1 - 625 146 ASP HA H 4.61 . 1 - 626 146 ASP HB2 H 2.89 . 2 - 627 146 ASP HB3 H 2.59 . 2 - 628 146 ASP N N 120.57 . 1 - 629 147 ASN H H 9.26 . 1 - 630 147 ASN HA H 5.01 . 1 - 631 147 ASN HB2 H 2.41 . 2 - 632 147 ASN HB3 H 2.86 . 2 - 633 147 ASN ND2 N 126.60 . 1 - 634 147 ASN HD21 H 8.32 . 2 - 635 147 ASN HD22 H 9.95 . 2 - 636 147 ASN N N 113.17 . 1 - 637 148 GLN H H 7.84 . 1 - 638 148 GLN HA H 5.17 . 1 - 639 148 GLN N N 116.47 . 1 - 640 150 ASP H H 9.26 . 1 - 641 150 ASP HA H 4.48 . 1 - 642 150 ASP HB2 H 2.77 . 2 - 643 150 ASP HB3 H 2.69 . 2 - 644 150 ASP N N 117.37 . 1 - 645 151 LEU H H 8.39 . 1 - 646 151 LEU HA H 4.89 . 1 - 647 151 LEU N N 117.27 . 1 - 648 152 THR H H 7.38 . 1 - 649 152 THR HA H 4.32 . 1 - 650 152 THR HB H 3.56 . 1 - 651 152 THR HG2 H 1.15 . 1 - 652 152 THR N N 118.47 . 1 - 653 153 LYS H H 8.96 . 1 - 654 153 LYS HA H 3.89 . 1 - 655 153 LYS N N 121.07 . 1 - 656 154 ASN H H 8.77 . 1 - 657 154 ASN HA H 4.57 . 1 - 658 154 ASN HB2 H 2.69 . 2 - 659 154 ASN HB3 H 2.79 . 2 - 660 154 ASN N N 117.47 . 1 - 661 155 ARG H H 8.24 . 1 - 662 155 ARG HA H 4.24 . 1 - 663 155 ARG N N 122.27 . 1 - 664 156 ILE H H 8.28 . 1 - 665 156 ILE HA H 3.36 . 1 - 666 156 ILE N N 117.17 . 1 - 667 157 LYS H H 8.05 . 1 - 668 157 LYS HA H 3.65 . 1 - 669 157 LYS N N 118.17 . 1 - 670 158 THR H H 8.34 . 1 - 671 158 THR HA H 4.03 . 1 - 672 158 THR HB H 4.66 . 1 - 673 158 THR HG2 H 1.63 . 1 - 674 158 THR N N 116.47 . 1 - 675 159 TRP H H 8.83 . 1 - 676 159 TRP HA H 4.46 . 1 - 677 159 TRP HB2 H 2.71 . 2 - 678 159 TRP HB3 H 2.96 . 2 - 679 159 TRP NE1 N 134.60 . 1 - 680 159 TRP HD1 H 7.53 . 1 - 681 159 TRP HE1 H 11.41 . 1 - 682 159 TRP HE3 H 6.95 . 1 - 683 159 TRP HZ2 H 8.33 . 1 - 684 159 TRP HZ3 H 6.56 . 1 - 685 159 TRP HH2 H 6.78 . 1 - 686 159 TRP N N 125.57 . 1 - 687 160 VAL H H 8.90 . 1 - 688 160 VAL HA H 3.52 . 1 - 689 160 VAL HB H 1.86 . 1 - 690 160 VAL HG1 H 0.26 . 2 - 691 160 VAL HG2 H 0.95 . 2 - 692 160 VAL N N 117.07 . 1 - 693 161 SER H H 7.46 . 1 - 694 161 SER HA H 4.03 . 1 - 695 161 SER HB2 H 3.98 . 1 - 696 161 SER HB3 H 3.98 . 1 - 697 161 SER N N 113.27 . 1 - 698 162 GLN H H 7.56 . 1 - 699 162 GLN HA H 4.18 . 1 - 700 162 GLN N N 121.77 . 1 - 701 163 LEU H H 8.36 . 1 - 702 163 LEU HA H 3.51 . 1 - 703 163 LEU N N 120.97 . 1 - 704 164 LYS H H 8.31 . 1 - 705 164 LYS HA H 3.83 . 1 - 706 164 LYS N N 118.07 . 1 - 707 165 SER H H 7.28 . 1 - 708 165 SER HA H 3.83 . 1 - 709 165 SER HB2 H 1.29 . 2 - 710 165 SER HB3 H 1.84 . 2 - 711 165 SER N N 111.67 . 1 - 712 166 GLU H H 7.96 . 1 - 713 166 GLU HA H 4.25 . 1 - 714 166 GLU N N 121.77 . 1 - 715 167 PHE H H 8.49 . 1 - 716 167 PHE HA H 4.49 . 1 - 717 167 PHE HB2 H 2.83 . 2 - 718 167 PHE HB3 H 2.86 . 2 - 719 167 PHE N N 116.37 . 1 - 720 168 GLY H H 7.56 . 1 - 721 168 GLY HA2 H 3.96 . 2 - 722 168 GLY HA3 H 4.06 . 2 - 723 168 GLY N N 107.07 . 1 - 724 169 LEU H H 7.90 . 1 - 725 169 LEU HA H 4.29 . 1 - 726 169 LEU N N 126.27 . 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr16740.str.corr b/train_model/shifts/bmr16740.str.corr deleted file mode 100644 index 2b9a98e..0000000 --- a/train_model/shifts/bmr16740.str.corr +++ /dev/null @@ -1,845 +0,0 @@ -data_16740 - -#Corrected using PDB structure: 2IDSA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A N/A N/A N/A 0.03 0.20 -# -#bmr16740.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr16740.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A +0.03 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A N/A N/A N/A +/-0.37 +/-0.08 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A N/A N/A N/A 0.880 0.711 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A N/A N/A N/A 1.785 0.369 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Amide assignments for Paracoccus denitrificans amicyanin-ZnII. -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Ubbink Marcellus . . - - stop_ - - _BMRB_accession_number 16740 - _BMRB_flat_file_name bmr16740.str - _Entry_type new - _Submission_date 2010-02-21 - _Accession_date 2010-02-21 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details . - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - "1H chemical shifts" 98 - "15N chemical shifts" 96 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2010-10-05 original author . - - stop_ - - loop_ - _Related_BMRB_accession_number - _Relationship - - 16741 'Backbone assignments for Paracoccus denitrificans amicyanin-CuI.' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title 'Amicyanin Transfers Electrons from Methylamine Dehydrogenase to Cytochrome c-551i via a Ping-Pong Mechanism, not a Ternary Complex.' - _Citation_status published - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID 20873742 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Meschi Francesca . . - 2 Wiertz Frank . . - 3 Klauss Linda . . - 4 Cavalieri Chiara . . - 5 Blok Anneloes . . - 6 Ludwig Bernd . . - 7 Heering Hendrik A. . - 8 Merli Angelo . . - 9 Rossi 'Gian Luigi' . . - 10 Ubbink Marcellus . . - - stop_ - - _Journal_abbreviation 'J. Am. Chem. Soc.' - _Journal_name_full 'Journal of the American Chemical Society' - _Journal_volume . - _Journal_issue . - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first . - _Page_last . - _Year 2010 - _Details . - - loop_ - _Keyword - - 'electron transfer' - kinetics - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name Zn-amicyanin - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - polypeptide $amicyanin - 'zinc(II) ion' $ZN - - stop_ - - _System_molecular_weight . - _System_physical_state metal-substituted - _System_oligomer_state ? - _System_paramagnetic no - _System_thiol_state . - _Database_query_date . - _Details . - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_amicyanin - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common amicyanin - _Molecular_mass . - _Mol_thiol_state 'all other bound' - - loop_ - _Biological_function - - 'Electron transfer' - - stop_ - - _Details . - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 106 - _Mol_residue_sequence -; -GDKATIPSESPFAAAEVADG -AIVVDIAKMKYETPELHVKV -GDTVTWINREAMPHNVHFVA -GVLGEAALKGPMMKKEQAYS -LTFTEAGTYDYHCTPHPFMR -GKVVVE -; - - loop_ - _Residue_seq_code - _Residue_author_seq_code - _Residue_label - - 1 0 GLY 2 1 ASP 3 2 LYS 4 3 ALA 5 4 THR - 6 5 ILE 7 6 PRO 8 7 SER 9 8 GLU 10 9 SER - 11 10 PRO 12 11 PHE 13 12 ALA 14 13 ALA 15 14 ALA - 16 15 GLU 17 16 VAL 18 17 ALA 19 18 ASP 20 19 GLY - 21 20 ALA 22 21 ILE 23 22 VAL 24 23 VAL 25 24 ASP - 26 25 ILE 27 26 ALA 28 27 LYS 29 28 MET 30 29 LYS - 31 30 TYR 32 31 GLU 33 32 THR 34 33 PRO 35 34 GLU - 36 35 LEU 37 36 HIS 38 37 VAL 39 38 LYS 40 39 VAL - 41 40 GLY 42 41 ASP 43 42 THR 44 43 VAL 45 44 THR - 46 45 TRP 47 46 ILE 48 47 ASN 49 48 ARG 50 49 GLU - 51 50 ALA 52 51 MET 53 52 PRO 54 53 HIS 55 54 ASN - 56 55 VAL 57 56 HIS 58 57 PHE 59 58 VAL 60 59 ALA - 61 60 GLY 62 61 VAL 63 62 LEU 64 63 GLY 65 64 GLU - 66 65 ALA 67 66 ALA 68 67 LEU 69 68 LYS 70 69 GLY - 71 70 PRO 72 71 MET 73 72 MET 74 73 LYS 75 74 LYS - 76 75 GLU 77 76 GLN 78 77 ALA 79 78 TYR 80 79 SER - 81 80 LEU 82 81 THR 83 82 PHE 84 83 THR 85 84 GLU - 86 85 ALA 87 86 GLY 88 87 THR 89 88 TYR 90 89 ASP - 91 90 TYR 92 91 HIS 93 92 CYS 94 93 THR 95 94 PRO - 96 95 HIS 97 96 PRO 98 97 PHE 99 98 MET 100 99 ARG - 101 100 GLY 102 101 LYS 103 102 VAL 104 103 VAL 105 104 VAL - 106 105 GLU - - stop_ - - _Sequence_homology_query_date . - _Sequence_homology_query_revised_last_date . - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - SWS P22364 Amicyanin . . . . . - - stop_ - -save_ - - - ############# - # Ligands # - ############# - -save_ZN - _Saveframe_category ligand - - _Mol_type non-polymer - _Name_common "ZN (ZINC ION)" - _BMRB_code . - _PDB_code ZN - _Molecular_mass 65.409 - _Mol_charge 2 - _Mol_paramagnetic . - _Mol_aromatic no - _Details -; -Information obtained from PDB's Chemical Component Dictionary -at http://wwpdb-remediation.rutgers.edu/downloads.html -Downloaded on Tue Jun 9 16:52:42 2009 -; - - loop_ - _Atom_name - _PDB_atom_name - _Atom_type - _Atom_chirality - _Atom_charge - _Atom_oxidation_number - _Atom_unpaired_electrons - - ZN ZN ZN . 2 . ? - - stop_ - - _Mol_thiol_state . - _Sequence_homology_query_date . - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - _Strain - _Gene_mnemonic - - $amicyanin 'Paracoccus denitrificans' 266 Bacteria . Paracoccus denitrificans Pd1222 mauC - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $amicyanin 'recombinant technology' . Escherichia coli . pET28ami - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $amicyanin 1.2 mM [U-15N] - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_AZARA - _Saveframe_category software - - _Name AZARA - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - Boucher . . - - stop_ - - loop_ - _Task - - processing - - stop_ - - _Details . - -save_ - - -save_ANSIG - _Saveframe_category software - - _Name ANSIG - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - Kraulis . . - - stop_ - - loop_ - _Task - - 'chemical shift assignment' - - stop_ - - _Details . - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DMX - _Field_strength 600 - _Details . - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_2D_1H-15N_HSQC_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $sample_1 - -save_ - - -save_3D_1H-15N_NOESY_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 1H-15N NOESY' - _Sample_label $sample_1 - -save_ - - -save_3D_1H-15N_TOCSY_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 1H-15N TOCSY' - _Sample_label $sample_1 - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details '20 mM KPi' - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 300 . K - pH 7.9 . pH - pressure 1 . atm - 'ionic strength' 0.08 . M - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - water H 1 protons ppm 4.70 internal direct . . . 1.0 - DSS N 15 'methyl protons' ppm 0 na indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# The values other than 1 are used for those atoms with different # -# chemical shifts that cannot be assigned to stereospecific atoms # -# or to specific residues or chains. # -# # -# Index Value Definition # -# # -# 1 Unique (including isolated methyl protons, # -# geminal atoms, and geminal methyl # -# groups with identical chemical shifts) # -# (e.g. ILE HD11, HD12, HD13 protons) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups (e.g. ASP HB2 and HB3 # -# protons, LEU CD1 and CD2 carbons, or # -# LEU HD11, HD12, HD13 and HD21, HD22, # -# HD23 methyl protons) # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. TYR HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. LYS HG and # -# HD protons or TRP HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # -# 6 Intermolecular ambiguities (e.g. ASP 31 CA # -# in monomer 1 and ASP 31 CA in monomer 2 # -# of an asymmetrical homodimer, duplex # -# DNA assignments, or other assignments # -# that may apply to atoms in one or more # -# molecule in the molecular assembly) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Experiment_label - - '2D 1H-15N HSQC' - '3D 1H-15N NOESY' - '3D 1H-15N TOCSY' - - stop_ - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name polypeptide - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 ASP H H 8.38 . . - 2 1 ASP N N 121.42 . . - 3 2 LYS H H 7.94 . . - 4 2 LYS N N 114.40 . . - 5 3 ALA H H 6.87 . . - 6 3 ALA N N 116.47 . . - 7 4 THR H H 8.85 . . - 8 4 THR N N 112.89 . . - 9 5 ILE H H 8.25 . . - 10 5 ILE N N 122.49 . . - 11 7 SER H H 7.69 . . - 12 7 SER N N 109.50 . . - 13 8 GLU H H 9.02 . . - 14 8 GLU N N 127.96 . . - 15 9 SER H H 7.85 . . - 16 9 SER N N 112.13 . . - 17 11 PHE H H 8.57 . . - 18 11 PHE N N 120.10 . . - 19 12 ALA H H 8.62 . . - 20 12 ALA N N 122.56 . . - 21 13 ALA H H 8.17 . . - 22 13 ALA N N 123.71 . . - 23 14 ALA H H 8.28 . . - 24 14 ALA N N 117.87 . . - 25 15 GLU H H 7.89 . . - 26 15 GLU N N 114.90 . . - 27 16 VAL H H 7.41 . . - 28 16 VAL N N 121.92 . . - 29 17 ALA H H 8.59 . . - 30 17 ALA N N 132.09 . . - 31 18 ASP H H 8.40 . . - 32 18 ASP N N 121.11 . . - 33 19 GLY H H 8.59 . . - 34 19 GLY N N 112.39 . . - 35 20 ALA H H 7.27 . . - 36 20 ALA N N 122.89 . . - 37 21 ILE H H 8.40 . . - 38 21 ILE N N 123.56 . . - 39 22 VAL H H 8.05 . . - 40 22 VAL N N 129.38 . . - 41 23 VAL H H 8.70 . . - 42 23 VAL N N 128.09 . . - 43 24 ASP H H 8.62 . . - 44 24 ASP N N 127.36 . . - 45 25 ILE H H 8.58 . . - 46 25 ILE N N 120.32 . . - 47 26 ALA H H 8.30 . . - 48 26 ALA N N 124.53 . . - 49 27 LYS H H 8.90 . . - 50 27 LYS N N 119.68 . . - 51 28 MET H H 8.88 . . - 52 28 MET N N 108.43 . . - 53 29 LYS H H 7.33 . . - 54 29 LYS N N 113.81 . . - 55 30 TYR H H 8.17 . . - 56 30 TYR N N 118.58 . . - 57 31 GLU H H 9.30 . . - 58 31 GLU N N 123.23 . . - 59 32 THR H H 6.23 . . - 60 32 THR N N 110.22 . . - 61 34 GLU H H 8.09 . . - 62 34 GLU N N 122.02 . . - 63 35 LEU H H 7.69 . . - 64 35 LEU N N 128.62 . . - 65 36 HIS H H 8.93 . . - 66 36 HIS N N 127.25 . . - 67 37 VAL H H 9.10 . . - 68 37 VAL N N 117.21 . . - 69 38 LYS H H 9.19 . . - 70 38 LYS N N 121.16 . . - 71 39 VAL H H 7.92 . . - 72 39 VAL N N 119.48 . . - 73 40 GLY H H 8.87 . . - 74 40 GLY N N 117.14 . . - 75 41 ASP H H 8.36 . . - 76 41 ASP N N 121.91 . . - 77 42 THR H H 8.45 . . - 78 42 THR N N 116.65 . . - 79 43 VAL H H 9.27 . . - 80 43 VAL N N 129.80 . . - 81 44 THR H H 8.05 . . - 82 44 THR N N 122.78 . . - 83 45 TRP H H 9.58 . . - 84 45 TRP N N 129.94 . . - 85 46 ILE H H 8.31 . . - 86 46 ILE N N 117.70 . . - 87 47 ASN H H 8.53 . . - 88 47 ASN N N 123.84 . . - 89 47 ASN HD21 H 7.46 . . - 90 47 ASN HD22 H 6.82 . . - 91 47 ASN ND2 N 110.38 . . - 92 48 ARG H H 9.49 . . - 93 48 ARG N N 125.15 . . - 94 49 GLU H H 8.35 . . - 95 49 GLU N N 120.71 . . - 96 50 ALA H H 7.94 . . - 97 50 ALA N N 117.53 . . - 98 51 MET H H 7.46 . . - 99 51 MET N N 119.69 . . - 100 55 VAL H H 6.55 . . - 101 55 VAL N N 107.62 . . - 102 56 HIS H H 8.48 . . - 103 56 HIS N N 124.50 . . - 104 58 VAL H H 9.00 . . - 105 58 VAL N N 118.28 . . - 106 59 ALA H H 8.68 . . - 107 59 ALA N N 123.62 . . - 108 60 GLY H H 7.66 . . - 109 60 GLY N N 111.61 . . - 110 61 VAL H H 7.84 . . - 111 61 VAL N N 121.12 . . - 112 62 LEU H H 9.16 . . - 113 62 LEU N N 115.40 . . - 114 63 GLY H H 7.42 . . - 115 63 GLY N N 114.81 . . - 116 64 GLU H H 8.66 . . - 117 64 GLU N N 119.37 . . - 118 65 ALA H H 7.98 . . - 119 65 ALA N N 119.47 . . - 120 66 ALA H H 8.48 . . - 121 66 ALA N N 120.89 . . - 122 67 LEU H H 8.94 . . - 123 67 LEU N N 124.00 . . - 124 68 LYS H H 8.44 . . - 125 68 LYS N N 128.78 . . - 126 69 GLY H H 8.85 . . - 127 69 GLY N N 116.35 . . - 128 71 MET H H 8.31 . . - 129 71 MET N N 117.25 . . - 130 72 MET H H 8.77 . . - 131 72 MET N N 122.83 . . - 132 73 LYS H H 8.56 . . - 133 73 LYS N N 123.23 . . - 134 74 LYS H H 7.94 . . - 135 74 LYS N N 119.82 . . - 136 75 GLU H H 9.35 . . - 137 75 GLU N N 118.25 . . - 138 76 GLN H H 7.89 . . - 139 76 GLN N N 116.84 . . - 140 76 GLN HE21 H 7.72 . . - 141 76 GLN HE22 H 6.65 . . - 142 76 GLN NE2 N 112.33 . . - 143 77 ALA H H 8.82 . . - 144 77 ALA N N 122.31 . . - 145 78 TYR H H 8.43 . . - 146 78 TYR N N 117.30 . . - 147 79 SER H H 7.62 . . - 148 79 SER N N 121.76 . . - 149 80 LEU H H 8.84 . . - 150 80 LEU N N 119.83 . . - 151 81 THR H H 8.49 . . - 152 81 THR N N 119.70 . . - 153 82 PHE H H 8.09 . . - 154 82 PHE N N 125.13 . . - 155 83 THR H H 8.15 . . - 156 83 THR N N 112.27 . . - 157 84 GLU H H 7.67 . . - 158 84 GLU N N 120.18 . . - 159 85 ALA H H 9.03 . . - 160 85 ALA N N 131.37 . . - 161 86 GLY H H 8.74 . . - 162 86 GLY N N 109.11 . . - 163 87 THR H H 7.72 . . - 164 87 THR N N 114.66 . . - 165 88 TYR H H 9.13 . . - 166 88 TYR N N 127.47 . . - 167 89 ASP H H 8.53 . . - 168 89 ASP N N 126.92 . . - 169 90 TYR H H 8.30 . . - 170 90 TYR N N 116.88 . . - 171 91 HIS H H 8.68 . . - 172 91 HIS N N 118.67 . . - 173 92 CYS H H 6.78 . . - 174 92 CYS N N 120.79 . . - 175 93 THR H H 10.23 . . - 176 93 THR N N 128.87 . . - 177 97 PHE H H 6.41 . . - 178 97 PHE N N 111.14 . . - 179 98 MET H H 8.41 . . - 180 98 MET N N 125.66 . . - 181 99 ARG H H 7.76 . . - 182 99 ARG N N 121.33 . . - 183 100 GLY H H 7.71 . . - 184 100 GLY N N 109.11 . . - 185 101 LYS H H 8.38 . . - 186 101 LYS N N 117.47 . . - 187 102 VAL H H 9.10 . . - 188 102 VAL N N 126.92 . . - 189 103 VAL H H 9.28 . . - 190 103 VAL N N 130.06 . . - 191 104 VAL H H 9.18 . . - 192 104 VAL N N 128.84 . . - 193 105 GLU H H 8.77 . . - 194 105 GLU N N 133.64 . . - - stop_ - -save_ - diff --git a/train_model/shifts/bmr16741.str.corr b/train_model/shifts/bmr16741.str.corr deleted file mode 100644 index 09e3cce..0000000 --- a/train_model/shifts/bmr16741.str.corr +++ /dev/null @@ -1,1167 +0,0 @@ -data_16741 - -#Corrected using PDB structure: 2IDUA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 9 S C 179.11 171.92 -# 12 A C 172.09 178.80 -# 13 A C 171.21 179.98 -# 14 A C 172.18 177.92 -# 59 A C 172.97 178.34 -# 63 G C 178.77 173.03 -# 64 E C 172.75 178.01 -# 86 G C 180.08 170.74 -# 91 H C 179.97 171.35 -#100 G C 179.29 171.58 -#105 E C 170.31 175.90 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A -0.25 0.16 0.26 0.14 0.19 -# -#bmr16741.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr16741.str file): -#HA CA CB CO N HN -#N/A -0.04 -0.04 +0.26 +0.14 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A +/-0.16 +/-0.17 +/-0.29 +/-0.33 +/-0.08 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A 0.971 0.996 -0.762 0.905 0.698 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A 0.816 0.817 1.318 1.587 0.371 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Backbone assignments for Paracoccus denitrificans amicyanin-CuI. -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Ubbink Marcellus . . - - stop_ - - _BMRB_accession_number 16741 - _BMRB_flat_file_name bmr16741.str - _Entry_type new - _Submission_date 2010-02-21 - _Accession_date 2010-02-21 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details . - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - "1H chemical shifts" 97 - "13C chemical shifts" 285 - "15N chemical shifts" 97 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2010-10-05 original author . - - stop_ - - loop_ - _Related_BMRB_accession_number - _Relationship - - 16740 'Amide assignments for Paracoccus denitrificans amicyanin-ZnII.' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title 'Amicyanin Transfers Electrons from Methylamine Dehydrogenase to Cytochrome c-551i via a Ping-Pong Mechanism, not a Ternary Complex.' - _Citation_status published - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID 20873742 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Meschi Francesca . . - 2 Wiertz Frank . . - 3 Klauss Linda . . - 4 Cavalieri Chiara . . - 5 Blok Anneloes . . - 6 Ludwig Bernd . . - 7 Heering Hendrik A. . - 8 Merli Angelo . . - 9 Rossi 'Gian Luigi' . . - 10 Ubbink Marcellus . . - - stop_ - - _Journal_abbreviation 'J. Am. Chem. Soc.' - _Journal_name_full 'Journal of the American Chemical Society' - _Journal_volume . - _Journal_issue . - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first . - _Page_last . - _Year 2010 - _Details . - - loop_ - _Keyword - - 'electron transfer' - kinetics - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name holo-amicyanin - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - polypeptide $amicyanin - 'copper(I) ion' $CU1 - - stop_ - - _System_molecular_weight . - _System_physical_state metal-substituted - _System_oligomer_state ? - _System_paramagnetic no - _System_thiol_state . - _Database_query_date . - _Details . - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_amicyanin - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common amicyanin - _Molecular_mass . - _Mol_thiol_state 'all other bound' - - loop_ - _Biological_function - - 'Electron transfer' - - stop_ - - _Details . - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 106 - _Mol_residue_sequence -; -GDKATIPSESPFAAAEVADG -AIVVDIAKMKYETPELHVKV -GDTVTWINREAMPHNVHFVA -GVLGEAALKGPMMKKEQAYS -LTFTEAGTYDYHCTPHPFMR -GKVVVE -; - - loop_ - _Residue_seq_code - _Residue_author_seq_code - _Residue_label - - 1 0 GLY 2 1 ASP 3 2 LYS 4 3 ALA 5 4 THR - 6 5 ILE 7 6 PRO 8 7 SER 9 8 GLU 10 9 SER - 11 10 PRO 12 11 PHE 13 12 ALA 14 13 ALA 15 14 ALA - 16 15 GLU 17 16 VAL 18 17 ALA 19 18 ASP 20 19 GLY - 21 20 ALA 22 21 ILE 23 22 VAL 24 23 VAL 25 24 ASP - 26 25 ILE 27 26 ALA 28 27 LYS 29 28 MET 30 29 LYS - 31 30 TYR 32 31 GLU 33 32 THR 34 33 PRO 35 34 GLU - 36 35 LEU 37 36 HIS 38 37 VAL 39 38 LYS 40 39 VAL - 41 40 GLY 42 41 ASP 43 42 THR 44 43 VAL 45 44 THR - 46 45 TRP 47 46 ILE 48 47 ASN 49 48 ARG 50 49 GLU - 51 50 ALA 52 51 MET 53 52 PRO 54 53 HIS 55 54 ASN - 56 55 VAL 57 56 HIS 58 57 PHE 59 58 VAL 60 59 ALA - 61 60 GLY 62 61 VAL 63 62 LEU 64 63 GLY 65 64 GLU - 66 65 ALA 67 66 ALA 68 67 LEU 69 68 LYS 70 69 GLY - 71 70 PRO 72 71 MET 73 72 MET 74 73 LYS 75 74 LYS - 76 75 GLU 77 76 GLN 78 77 ALA 79 78 TYR 80 79 SER - 81 80 LEU 82 81 THR 83 82 PHE 84 83 THR 85 84 GLU - 86 85 ALA 87 86 GLY 88 87 THR 89 88 TYR 90 89 ASP - 91 90 TYR 92 91 HIS 93 92 CYS 94 93 THR 95 94 PRO - 96 95 HIS 97 96 PRO 98 97 PHE 99 98 MET 100 99 ARG - 101 100 GLY 102 101 LYS 103 102 VAL 104 103 VAL 105 104 VAL - 106 105 GLU - - stop_ - - _Sequence_homology_query_date . - _Sequence_homology_query_revised_last_date . - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - SWS P22364 Amicyanin . . . . . - - stop_ - -save_ - - - ############# - # Ligands # - ############# - -save_CU1 - _Saveframe_category ligand - - _Mol_type non-polymer - _Name_common "CU1 (COPPER (I) ION)" - _BMRB_code . - _PDB_code CU1 - _Molecular_mass 63.546 - _Mol_charge 1 - _Mol_paramagnetic . - _Mol_aromatic no - _Details -; -Information obtained from PDB's Chemical Component Dictionary -at http://wwpdb-remediation.rutgers.edu/downloads.html -Downloaded on Tue Jun 9 13:36:26 2009 -; - - loop_ - _Atom_name - _PDB_atom_name - _Atom_type - _Atom_chirality - _Atom_charge - _Atom_oxidation_number - _Atom_unpaired_electrons - - CU CU CU . 1 . ? - - stop_ - - _Mol_thiol_state . - _Sequence_homology_query_date . - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - _Strain - _Gene_mnemonic - - $amicyanin 'Paracoccus denitrificans' 266 Bacteria . Paracoccus denitrificans Pd1222 mauC - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $amicyanin 'recombinant technology' . Escherichia coli . pET28ami - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $amicyanin 1.2 mM [U-15N] - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_AZARA - _Saveframe_category software - - _Name AZARA - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - Boucher . . - - stop_ - - loop_ - _Task - - processing - - stop_ - - _Details . - -save_ - - -save_ANSIG - _Saveframe_category software - - _Name ANSIG - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - Kraulis . . - - stop_ - - loop_ - _Task - - 'chemical shift assignment' - - stop_ - - _Details . - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DMX - _Field_strength 600 - _Details . - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_2D_1H-15N_HSQC_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCACB_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCACB' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCO_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCO' - _Sample_label $sample_1 - -save_ - - -save_3D_C(CO)NH_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D C(CO)NH' - _Sample_label $sample_1 - -save_ - - -save_3D_HN(CA)CO_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HN(CA)CO' - _Sample_label $sample_1 - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details '20 mM KPi' - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 300 . K - pH 6.8 . pH - pressure 1 . atm - 'ionic strength' 0.01 . M - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - water H 1 protons ppm 4.70 internal direct . . . 1.0 - DSS C 13 'methyl protons' ppm 0 na indirect . . . 0.251449530 - DSS N 15 'methyl protons' ppm 0 na indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# The values other than 1 are used for those atoms with different # -# chemical shifts that cannot be assigned to stereospecific atoms # -# or to specific residues or chains. # -# # -# Index Value Definition # -# # -# 1 Unique (including isolated methyl protons, # -# geminal atoms, and geminal methyl # -# groups with identical chemical shifts) # -# (e.g. ILE HD11, HD12, HD13 protons) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups (e.g. ASP HB2 and HB3 # -# protons, LEU CD1 and CD2 carbons, or # -# LEU HD11, HD12, HD13 and HD21, HD22, # -# HD23 methyl protons) # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. TYR HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. LYS HG and # -# HD protons or TRP HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # -# 6 Intermolecular ambiguities (e.g. ASP 31 CA # -# in monomer 1 and ASP 31 CA in monomer 2 # -# of an asymmetrical homodimer, duplex # -# DNA assignments, or other assignments # -# that may apply to atoms in one or more # -# molecule in the molecular assembly) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Experiment_label - - '2D 1H-15N HSQC' - '3D HNCACB' - '3D HNCO' - '3D C(CO)NH' - '3D HN(CA)CO' - - stop_ - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name polypeptide - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 ASP H H 8.38 . . - 2 1 ASP C C 173.43 . . - 3 1 ASP CA C 57.17 . . - 4 1 ASP CB C 40.99 . . - 5 1 ASP N N 121.46 . . - 6 2 LYS H H 7.97 . . - 7 2 LYS C C 175.78 . . - 8 2 LYS CA C 55.71 . . - 9 2 LYS CB C 33.16 . . - 10 2 LYS N N 113.50 . . - 11 3 ALA H H 6.80 . . - 12 3 ALA C C 174.90 . . - 13 3 ALA CA C 51.08 . . - 14 3 ALA CB C 22.80 . . - 15 3 ALA N N 116.33 . . - 16 4 THR H H 8.92 . . - 17 4 THR C C 178.20 . . - 18 4 THR CA C 60.21 . . - 19 4 THR CB C 70.67 . . - 20 4 THR N N 113.74 . . - 21 5 ILE H H 8.25 . . - 22 5 ILE C C 175.21 . . - 23 5 ILE CA C 59.11 . . - 24 5 ILE CB C 39.81 . . - 25 5 ILE N N 122.61 . . - 26 6 PRO C C 173.69 . . - 27 6 PRO CA C 60.85 . . - 28 6 PRO CB C 32.33 . . - 29 7 SER H H 7.69 . . - 30 7 SER C C 176.18 . . - 31 7 SER CA C 56.13 . . - 32 7 SER CB C 64.23 . . - 33 7 SER N N 109.46 . . - 34 8 GLU H H 9.04 . . - 35 8 GLU C C 173.08 . . - 36 8 GLU CA C 59.23 . . - 37 8 GLU CB C 29.80 . . - 38 8 GLU N N 127.95 . . - 39 9 SER H H 7.86 . . - 40 9 SER C C 179.11 . . - 41 9 SER CA C 55.65 . . - 42 9 SER CB C 63.46 . . - 43 9 SER N N 112.12 . . - 44 10 PRO C C 175.25 . . - 45 10 PRO CA C 63.03 . . - 46 10 PRO CB C 32.71 . . - 47 11 PHE H H 8.55 . . - 48 11 PHE C C 176.82 . . - 49 11 PHE CA C 54.21 . . - 50 11 PHE CB C 41.39 . . - 51 11 PHE N N 120.07 . . - 52 12 ALA H H 8.62 . . - 53 12 ALA C C 172.09 . . - 54 12 ALA CA C 53.22 . . - 55 12 ALA CB C 18.71 . . - 56 12 ALA N N 122.56 . . - 57 13 ALA H H 8.19 . . - 58 13 ALA C C 171.21 . . - 59 13 ALA CA C 54.70 . . - 60 13 ALA N N 123.78 . . - 61 14 ALA H H 8.29 . . - 62 14 ALA C C 172.18 . . - 63 14 ALA CA C 53.95 . . - 64 14 ALA CB C 18.75 . . - 65 14 ALA N N 117.89 . . - 66 15 GLU H H 7.90 . . - 67 15 GLU C C 173.99 . . - 68 15 GLU CA C 56.31 . . - 69 15 GLU CB C 29.69 . . - 70 15 GLU N N 114.88 . . - 71 16 VAL H H 7.41 . . - 72 16 VAL C C 175.08 . . - 73 16 VAL CA C 63.60 . . - 74 16 VAL CB C 31.63 . . - 75 16 VAL N N 121.87 . . - 76 17 ALA H H 8.60 . . - 77 17 ALA C C 172.50 . . - 78 17 ALA CA C 52.11 . . - 79 17 ALA CB C 19.45 . . - 80 17 ALA N N 132.09 . . - 81 18 ASP H H 8.40 . . - 82 18 ASP C C 172.88 . . - 83 18 ASP CA C 56.05 . . - 84 18 ASP CB C 40.62 . . - 85 18 ASP N N 121.13 . . - 86 19 GLY H H 8.59 . . - 87 19 GLY C C 175.24 . . - 88 19 GLY CA C 45.10 . . - 89 19 GLY N N 112.39 . . - 90 20 ALA H H 7.27 . . - 91 20 ALA C C 173.53 . . - 92 20 ALA CA C 52.46 . . - 93 20 ALA CB C 19.51 . . - 94 20 ALA N N 122.93 . . - 95 21 ILE H H 8.43 . . - 96 21 ILE C C 175.16 . . - 97 21 ILE CA C 62.51 . . - 98 21 ILE CB C 37.33 . . - 99 21 ILE N N 123.57 . . - 100 22 VAL H H 8.05 . . - 101 22 VAL C C 174.27 . . - 102 22 VAL CA C 60.36 . . - 103 22 VAL CB C 35.92 . . - 104 22 VAL N N 129.32 . . - 105 23 VAL H H 8.71 . . - 106 23 VAL C C 175.91 . . - 107 23 VAL CA C 61.35 . . - 108 23 VAL CB C 32.87 . . - 109 23 VAL N N 128.09 . . - 110 24 ASP H H 8.55 . . - 111 24 ASP C C 174.77 . . - 112 24 ASP CA C 55.08 . . - 113 24 ASP CB C 43.24 . . - 114 24 ASP N N 127.29 . . - 115 25 ILE H H 8.52 . . - 116 25 ILE C C 176.17 . . - 117 25 ILE CA C 60.57 . . - 118 25 ILE CB C 39.02 . . - 119 25 ILE N N 120.27 . . - 120 26 ALA H H 8.17 . . - 121 26 ALA C C 174.12 . . - 122 26 ALA CA C 52.00 . . - 123 26 ALA CB C 22.11 . . - 124 26 ALA N N 124.31 . . - 125 27 LYS H H 9.03 . . - 126 27 LYS C C 174.43 . . - 127 27 LYS CA C 56.47 . . - 128 27 LYS CB C 29.27 . . - 129 27 LYS N N 119.76 . . - 130 28 MET H H 8.96 . . - 131 28 MET C C 176.25 . . - 132 28 MET CA C 55.10 . . - 133 28 MET CB C 28.13 . . - 134 28 MET N N 109.03 . . - 135 29 LYS H H 7.20 . . - 136 29 LYS C C 175.98 . . - 137 29 LYS CA C 55.38 . . - 138 29 LYS CB C 35.79 . . - 139 29 LYS N N 113.62 . . - 140 30 TYR H H 7.89 . . - 141 30 TYR C C 172.95 . . - 142 30 TYR CA C 57.57 . . - 143 30 TYR CB C 37.78 . . - 144 30 TYR N N 119.27 . . - 145 31 GLU H H 9.25 . . - 146 31 GLU C C 174.07 . . - 147 31 GLU CA C 60.52 . . - 148 31 GLU CB C 29.95 . . - 149 31 GLU N N 123.31 . . - 150 32 THR H H 6.22 . . - 151 32 THR CA C 58.79 . . - 152 32 THR CB C 69.66 . . - 153 32 THR N N 110.23 . . - 154 34 GLU H H 8.17 . . - 155 34 GLU C C 177.59 . . - 156 34 GLU CA C 55.97 . . - 157 34 GLU CB C 30.31 . . - 158 34 GLU N N 122.39 . . - 159 35 LEU H H 7.67 . . - 160 35 LEU C C 175.78 . . - 161 35 LEU CA C 53.79 . . - 162 35 LEU CB C 45.80 . . - 163 35 LEU N N 128.65 . . - 164 36 HIS H H 9.08 . . - 165 36 HIS C C 176.37 . . - 166 36 HIS CA C 54.67 . . - 167 36 HIS CB C 28.79 . . - 168 36 HIS N N 126.76 . . - 169 37 VAL H H 9.05 . . - 170 37 VAL C C 176.27 . . - 171 37 VAL CA C 58.63 . . - 172 37 VAL CB C 34.05 . . - 173 37 VAL N N 117.19 . . - 174 38 LYS H H 9.19 . . - 175 38 LYS C C 173.33 . . - 176 38 LYS CA C 53.55 . . - 177 38 LYS CB C 34.16 . . - 178 38 LYS N N 121.19 . . - 179 39 VAL H H 7.88 . . - 180 39 VAL C C 173.37 . . - 181 39 VAL CA C 66.17 . . - 182 39 VAL CB C 31.33 . . - 183 39 VAL N N 119.44 . . - 184 40 GLY H H 8.86 . . - 185 40 GLY C C 176.25 . . - 186 40 GLY CA C 44.60 . . - 187 40 GLY N N 117.18 . . - 188 41 ASP H H 8.34 . . - 189 41 ASP C C 175.10 . . - 190 41 ASP CA C 55.21 . . - 191 41 ASP CB C 41.28 . . - 192 41 ASP N N 121.84 . . - 193 42 THR H H 8.46 . . - 194 42 THR C C 176.93 . . - 195 42 THR CA C 62.05 . . - 196 42 THR CB C 70.29 . . - 197 42 THR N N 116.67 . . - 198 43 VAL H H 9.27 . . - 199 43 VAL C C 176.91 . . - 200 43 VAL CA C 64.18 . . - 201 43 VAL CB C 34.29 . . - 202 43 VAL N N 129.91 . . - 203 44 THR H H 8.05 . . - 204 44 THR C C 178.01 . . - 205 44 THR CA C 61.66 . . - 206 44 THR CB C 71.15 . . - 207 44 THR N N 122.78 . . - 208 45 TRP H H 9.58 . . - 209 45 TRP C C 175.00 . . - 210 45 TRP CA C 58.49 . . - 211 45 TRP CB C 31.76 . . - 212 45 TRP N N 129.99 . . - 213 46 ILE H H 8.30 . . - 214 46 ILE C C 175.14 . . - 215 46 ILE CA C 60.68 . . - 216 46 ILE CB C 41.21 . . - 217 46 ILE N N 117.66 . . - 218 47 ASN H H 8.51 . . - 219 47 ASN C C 174.35 . . - 220 47 ASN CA C 52.90 . . - 221 47 ASN CB C 37.78 . . - 222 47 ASN N N 123.79 . . - 223 48 ARG H H 9.36 . . - 224 48 ARG C C 173.62 . . - 225 48 ARG CA C 53.49 . . - 226 48 ARG CB C 30.09 . . - 227 48 ARG N N 125.19 . . - 228 49 GLU H H 8.68 . . - 229 49 GLU C C 178.24 . . - 230 49 GLU CA C 53.97 . . - 231 49 GLU CB C 33.75 . . - 232 49 GLU N N 121.71 . . - 233 50 ALA H H 7.89 . . - 234 50 ALA C C 171.28 . . - 235 50 ALA CA C 53.06 . . - 236 50 ALA CB C 18.50 . . - 237 50 ALA N N 117.34 . . - 238 51 MET H H 7.47 . . - 239 51 MET C C 178.58 . . - 240 51 MET CA C 52.86 . . - 241 51 MET CB C 32.56 . . - 242 51 MET N N 120.21 . . - 243 53 HIS H H 7.36 . . - 244 53 HIS N N 117.61 . . - 245 55 VAL H H 6.47 . . - 246 55 VAL C C 176.47 . . - 247 55 VAL CA C 60.94 . . - 248 55 VAL CB C 33.79 . . - 249 55 VAL N N 106.86 . . - 250 56 HIS H H 8.48 . . - 251 56 HIS C C 174.30 . . - 252 56 HIS CA C 52.94 . . - 253 56 HIS CB C 33.53 . . - 254 56 HIS N N 124.00 . . - 255 57 PHE H H 9.21 . . - 256 57 PHE C C 174.53 . . - 257 57 PHE CA C 55.20 . . - 258 57 PHE CB C 40.64 . . - 259 57 PHE N N 125.33 . . - 260 58 VAL H H 8.85 . . - 261 58 VAL C C 175.16 . . - 262 58 VAL CA C 62.31 . . - 263 58 VAL CB C 32.34 . . - 264 58 VAL N N 118.11 . . - 265 59 ALA H H 8.68 . . - 266 59 ALA C C 172.97 . . - 267 59 ALA CA C 54.60 . . - 268 59 ALA CB C 18.06 . . - 269 59 ALA N N 123.85 . . - 270 60 GLY H H 7.63 . . - 271 60 GLY C C 175.20 . . - 272 60 GLY CA C 45.84 . . - 273 60 GLY N N 111.64 . . - 274 61 VAL H H 7.80 . . - 275 61 VAL C C 174.01 . . - 276 61 VAL CA C 66.54 . . - 277 61 VAL CB C 32.89 . . - 278 61 VAL N N 121.05 . . - 279 62 LEU H H 9.18 . . - 280 62 LEU C C 175.20 . . - 281 62 LEU CA C 53.52 . . - 282 62 LEU CB C 42.57 . . - 283 62 LEU N N 115.49 . . - 284 63 GLY H H 7.43 . . - 285 63 GLY C C 178.77 . . - 286 63 GLY CA C 44.04 . . - 287 63 GLY N N 105.21 . . - 288 64 GLU H H 8.65 . . - 289 64 GLU C C 172.75 . . - 290 64 GLU CA C 59.75 . . - 291 64 GLU CB C 29.92 . . - 292 64 GLU N N 119.36 . . - 293 65 ALA H H 7.95 . . - 294 65 ALA C C 173.09 . . - 295 65 ALA CA C 50.48 . . - 296 65 ALA CB C 20.36 . . - 297 65 ALA N N 119.42 . . - 298 66 ALA H H 8.48 . . - 299 66 ALA C C 173.70 . . - 300 66 ALA CA C 52.41 . . - 301 66 ALA CB C 19.89 . . - 302 66 ALA N N 120.78 . . - 303 67 LEU H H 8.87 . . - 304 67 LEU C C 177.03 . . - 305 67 LEU CA C 54.56 . . - 306 67 LEU CB C 43.43 . . - 307 67 LEU N N 123.62 . . - 308 68 LYS H H 8.50 . . - 309 68 LYS C C 175.48 . . - 310 68 LYS CA C 55.05 . . - 311 68 LYS CB C 31.38 . . - 312 68 LYS N N 129.11 . . - 313 69 GLY H H 8.90 . . - 314 69 GLY CA C 44.50 . . - 315 69 GLY N N 116.79 . . - 316 70 PRO C C 174.00 . . - 317 70 PRO CA C 61.90 . . - 318 70 PRO CB C 31.71 . . - 319 71 MET H H 8.25 . . - 320 71 MET C C 174.34 . . - 321 71 MET CA C 54.50 . . - 322 71 MET CB C 29.15 . . - 323 71 MET N N 117.24 . . - 324 72 MET H H 9.02 . . - 325 72 MET C C 173.73 . . - 326 72 MET CA C 55.16 . . - 327 72 MET CB C 37.38 . . - 328 72 MET N N 123.10 . . - 329 73 LYS H H 8.58 . . - 330 73 LYS C C 176.05 . . - 331 73 LYS CA C 54.93 . . - 332 73 LYS CB C 33.15 . . - 333 73 LYS N N 123.25 . . - 334 74 LYS H H 7.91 . . - 335 74 LYS C C 173.24 . . - 336 74 LYS CA C 59.05 . . - 337 74 LYS CB C 33.24 . . - 338 74 LYS N N 119.87 . . - 339 75 GLU H H 9.36 . . - 340 75 GLU C C 174.99 . . - 341 75 GLU CA C 58.26 . . - 342 75 GLU CB C 26.29 . . - 343 75 GLU N N 118.25 . . - 344 76 GLN H H 7.89 . . - 345 76 GLN C C 177.66 . . - 346 76 GLN CA C 55.09 . . - 347 76 GLN CB C 31.85 . . - 348 76 GLN N N 116.81 . . - 349 77 ALA H H 8.80 . . - 350 77 ALA C C 175.31 . . - 351 77 ALA CA C 49.81 . . - 352 77 ALA CB C 24.98 . . - 353 77 ALA N N 122.19 . . - 354 78 TYR H H 8.41 . . - 355 78 TYR C C 176.98 . . - 356 78 TYR CA C 59.47 . . - 357 78 TYR CB C 43.47 . . - 358 78 TYR N N 117.27 . . - 359 79 SER H H 7.62 . . - 360 79 SER C C 177.91 . . - 361 79 SER CA C 57.43 . . - 362 79 SER CB C 67.19 . . - 363 79 SER N N 121.79 . . - 364 80 LEU H H 8.84 . . - 365 80 LEU C C 176.23 . . - 366 80 LEU CA C 54.57 . . - 367 80 LEU CB C 48.14 . . - 368 80 LEU N N 119.83 . . - 369 81 THR H H 8.51 . . - 370 81 THR C C 176.49 . . - 371 81 THR CA C 61.50 . . - 372 81 THR CB C 69.29 . . - 373 81 THR N N 119.75 . . - 374 82 PHE H H 8.11 . . - 375 82 PHE C C 173.81 . . - 376 82 PHE CA C 59.54 . . - 377 82 PHE CB C 41.51 . . - 378 82 PHE N N 125.22 . . - 379 83 THR H H 8.14 . . - 380 83 THR C C 176.49 . . - 381 83 THR CA C 62.06 . . - 382 83 THR CB C 69.02 . . - 383 83 THR N N 112.16 . . - 384 84 GLU H H 7.67 . . - 385 84 GLU C C 174.84 . . - 386 84 GLU CA C 55.27 . . - 387 84 GLU CB C 33.78 . . - 388 84 GLU N N 120.06 . . - 389 85 ALA H H 9.04 . . - 390 85 ALA C C 173.93 . . - 391 85 ALA CA C 52.89 . . - 392 85 ALA CB C 18.50 . . - 393 85 ALA N N 131.43 . . - 394 86 GLY H H 8.74 . . - 395 86 GLY C C 180.08 . . - 396 86 GLY CA C 44.84 . . - 397 86 GLY N N 109.15 . . - 398 87 THR H H 7.74 . . - 399 87 THR C C 177.32 . . - 400 87 THR CA C 62.22 . . - 401 87 THR CB C 70.35 . . - 402 87 THR N N 114.71 . . - 403 88 TYR H H 9.12 . . - 404 88 TYR C C 176.41 . . - 405 88 TYR CA C 56.53 . . - 406 88 TYR CB C 39.88 . . - 407 88 TYR N N 127.42 . . - 408 89 ASP H H 8.58 . . - 409 89 ASP C C 175.45 . . - 410 89 ASP CA C 54.49 . . - 411 89 ASP CB C 42.90 . . - 412 89 ASP N N 126.79 . . - 413 90 TYR H H 8.36 . . - 414 90 TYR C C 176.24 . . - 415 90 TYR CA C 56.27 . . - 416 90 TYR CB C 39.41 . . - 417 90 TYR N N 117.03 . . - 418 91 HIS H H 8.64 . . - 419 91 HIS C C 179.97 . . - 420 91 HIS CA C 54.58 . . - 421 91 HIS CB C 33.14 . . - 422 91 HIS N N 117.25 . . - 423 92 CYS H H 7.02 . . - 424 92 CYS CA C 57.99 . . - 425 92 CYS CB C 30.44 . . - 426 92 CYS N N 122.76 . . - 427 93 THR H H 10.39 . . - 428 93 THR CA C 69.51 . . - 429 93 THR CB C 65.11 . . - 430 93 THR N N 128.39 . . - 431 94 PRO C C 174.56 . . - 432 94 PRO CA C 64.04 . . - 433 95 HIS H H 7.23 . . - 434 95 HIS CA C 52.69 . . - 435 95 HIS CB C 29.43 . . - 436 95 HIS N N 118.43 . . - 437 97 PHE H H 6.62 . . - 438 97 PHE C C 173.82 . . - 439 97 PHE CA C 56.77 . . - 440 97 PHE CB C 37.44 . . - 441 97 PHE N N 113.83 . . - 442 98 MET H H 8.47 . . - 443 98 MET CA C 56.58 . . - 444 98 MET CB C 31.48 . . - 445 98 MET N N 126.49 . . - 446 99 ARG H H 7.73 . . - 447 99 ARG C C 175.00 . . - 448 99 ARG CA C 54.62 . . - 449 99 ARG CB C 34.77 . . - 450 99 ARG N N 121.48 . . - 451 100 GLY H H 7.67 . . - 452 100 GLY C C 179.29 . . - 453 100 GLY CA C 43.74 . . - 454 100 GLY N N 109.11 . . - 455 101 LYS H H 8.44 . . - 456 101 LYS C C 174.74 . . - 457 101 LYS CA C 55.87 . . - 458 101 LYS CB C 36.74 . . - 459 101 LYS N N 117.11 . . - 460 102 VAL H H 9.10 . . - 461 102 VAL C C 176.93 . . - 462 102 VAL CA C 61.79 . . - 463 102 VAL CB C 34.31 . . - 464 102 VAL N N 126.75 . . - 465 103 VAL H H 9.27 . . - 466 103 VAL C C 177.10 . . - 467 103 VAL CA C 61.83 . . - 468 103 VAL CB C 32.00 . . - 469 103 VAL N N 129.89 . . - 470 104 VAL H H 9.22 . . - 471 104 VAL C C 174.84 . . - 472 104 VAL CA C 60.81 . . - 473 104 VAL CB C 32.11 . . - 474 104 VAL N N 129.09 . . - 475 105 GLU H H 8.85 . . - 476 105 GLU C C 170.31 . . - 477 105 GLU CA C 57.35 . . - 478 105 GLU CB C 32.59 . . - 479 105 GLU N N 133.68 . . - - stop_ - -save_ - diff --git a/train_model/shifts/bmr1675.str.corr b/train_model/shifts/bmr1675.str.corr deleted file mode 100644 index 7c098fa..0000000 --- a/train_model/shifts/bmr1675.str.corr +++ /dev/null @@ -1,780 +0,0 @@ -data_1675 - -#Corrected using PDB structure: 1KBAB -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 6 S HA 4.71 3.44 -# 22 F HA 6.27 5.45 -# 31 C HA 4.05 4.83 -# 57 L HA 5.57 4.74 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.03 N/A N/A N/A N/A -0.07 -# -#bmr1675.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr1675.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.04 N/A N/A N/A N/A +/-0.09 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.778 N/A N/A N/A N/A 0.725 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.149 N/A N/A N/A N/A 0.351 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Solution Structure of Neuronal Bungarotoxin Determined by Two-Dimensional NMR -Spectroscopy: Sequence-Specific Assignments, Secondary Structure, and Dimer -Formation -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Oswald Robert E. . - 2 Sutcliffe Michael J. . - 3 Bamberger Michelle . . - 4 Loring Ralph H. . - 5 Braswell Emory . . - 6 Dobson Christopher M. . - - stop_ - - _BMRB_accession_number 1675 - _BMRB_flat_file_name bmr1675.str - _Entry_type revision - _Submission_date 1995-07-31 - _Accession_date 1996-04-13 - _Entry_origination BMRB - _NMR_STAR_version 2.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 337 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' - 1996-04-13 revision BMRB 'Link to the Protein Data Bank added' - 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' - 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full -; - Oswald, Robert E., Sutcliffe, Michael J., Bamberger, Michelle, - Loring, Ralph H., Braswell, Emory, Dobson, Christopher M., - "Solution Structure of Neuronal Bungarotoxin Determined by - Two-Dimensional NMR Spectroscopy: Sequence-Specific Assignments, - Secondary Structure, and Dimer Formation," - Biochemistry 30, 4901-4909 (1991). -; - _Citation_title -; -Solution Structure of Neuronal Bungarotoxin Determined by Two-Dimensional NMR -Spectroscopy: Sequence-Specific Assignments, Secondary Structure, and Dimer -Formation -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Oswald Robert E. . - 2 Sutcliffe Michael J. . - 3 Bamberger Michelle . . - 4 Loring Ralph H. . - 5 Braswell Emory . . - 6 Dobson Christopher M. . - - stop_ - - _Journal_abbreviation Biochemistry - _Journal_volume 30 - _Page_first 4901 - _Page_last 4909 - _Year 1991 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_kappa-bungarotoxin - _Saveframe_category molecular_system - - _Mol_system_name kappa-bungarotoxin - _Abbreviation_common ? - - loop_ - _Mol_system_component_name - _Mol_label - - kappa-bungarotoxin $kappa-bungarotoxin - - stop_ - - _System_physical_state ? - _System_oligomer_state ? - _System_paramagnetic ? - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1KBA "A Chain A, Kappa-Bungarotoxin" . - PDB 2NBT "A Chain A, Neuronal Bungarotoxin, Nmr, 10 Structures" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_kappa-bungarotoxin - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common kappa-bungarotoxin - _Name_variant 'nBgt, Bgt3.1, toxin F' - _Abbreviation_common ? - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 66 - _Mol_residue_sequence -; -RTCLISPSSTPQTCPNGQDI -CFLKAQCDKFCSIRGPVIEQ -GCVATCPQFRSNYRSLLCCT -TDNCNH -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 ARG 2 THR 3 CYS 4 LEU 5 ILE - 6 SER 7 PRO 8 SER 9 SER 10 THR - 11 PRO 12 GLN 13 THR 14 CYS 15 PRO - 16 ASN 17 GLY 18 GLN 19 ASP 20 ILE - 21 CYS 22 PHE 23 LEU 24 LYS 25 ALA - 26 GLN 27 CYS 28 ASP 29 LYS 30 PHE - 31 CYS 32 SER 33 ILE 34 ARG 35 GLY - 36 PRO 37 VAL 38 ILE 39 GLU 40 GLN - 41 GLY 42 CYS 43 VAL 44 ALA 45 THR - 46 CYS 47 PRO 48 GLN 49 PHE 50 ARG - 51 SER 52 ASN 53 TYR 54 ARG 55 SER - 56 LEU 57 LEU 58 CYS 59 CYS 60 THR - 61 THR 62 ASP 63 ASN 64 CYS 65 ASN - 66 HIS - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-05-28 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1KBA "A Chain A, Kappa-Bungarotoxin" 100.00 66 100 100 5e-36 - PDB 2NBT "A Chain A, Neuronal Bungarotoxin, Nmr, 10Structures" 100.00 66 100 100 5e-36 - EMBL CAA69971.1 "kappa-bungarotoxin [Bungarusmulticinctus]" 75.86 87 100 100 5e-36 - EMBL CAA72433.1 "kappa-bungarotoxin [Bungarusmulticinctus]" 75.86 87 100 100 5e-36 - GenBank AAL30054.1 "kappa 1a bungaratoxin [Bungaruscandidus]" 75.86 87 98 98 2e-35 - PIR N1KF2U "long neurotoxin 2 precursor [validated] -many-banded krait" 75.86 87 100 100 5e-36 - SWISS-PROT P01398 "NXL1_BUNMU Long neurotoxin 2 precursor(Kappa-bungarotoxin) (Neuronal-bungarotoxin) (Toxin F)" 75.86 87 100 100 5e-36 - SWISS-PROT Q8AY56 "NXKA_BUNCA Kappa 1a-bungarotoxin precursor" 75.86 87 98 98 2e-35 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Genus - _Species - _Strain - _Fraction - - $kappa-bungarotoxin 'banded krait' ? Bungarus multicinctus generic venom - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - - $kappa-bungarotoxin 'not available' - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - ? ? ? ? - - stop_ - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_condition_set_one - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 4.2 . na - temperature 310 . K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chem_shift_reference_par_set_one - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Chem_shift_units - _Chem_shift_value - - H2O/HDO H ppm 4.65 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_assignment_data_set_one - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_one - - stop_ - - _Sample_conditions_label $sample_condition_set_one - _Chem_shift_reference_set_label $chem_shift_reference_par_set_one - _Mol_system_component_name 'kappa-bungarotoxin' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 2 THR H H 8.35 . 1 - 2 2 THR HA H 5.17 . 1 - 3 2 THR HB H 3.78 . 1 - 4 2 THR HG2 H 1.10 . 1 - 5 3 CYS H H 8.38 . 1 - 6 3 CYS HA H 4.98 . 1 - 7 3 CYS HB2 H 2.88 . 2 - 8 3 CYS HB3 H 2.55 . 2 - 9 4 LEU H H 8.80 . 1 - 10 4 LEU HA H 4.14 . 1 - 11 4 LEU HB2 H 1.41 . 1 - 12 4 LEU HB3 H 1.41 . 1 - 13 4 LEU HG H 1.31 . 1 - 14 4 LEU HD1 H 0.58 . 2 - 15 4 LEU HD2 H 0.47 . 2 - 16 5 ILE H H 8.01 . 1 - 17 5 ILE HA H 4.61 . 1 - 18 5 ILE HB H 1.94 . 1 - 19 5 ILE HG12 H 1.51 . 2 - 20 5 ILE HG13 H 1.38 . 2 - 21 5 ILE HG2 H 1.09 . 1 - 22 5 ILE HD1 H 0.76 . 1 - 23 6 SER H H 8.20 . 1 - 24 6 SER HA H 4.74 . 1 - 25 6 SER HB2 H 4.21 . 2 - 26 6 SER HB3 H 4.14 . 2 - 27 8 SER H H 8.16 . 1 - 28 8 SER HA H 4.41 . 1 - 29 8 SER HB2 H 3.94 . 1 - 30 8 SER HB3 H 3.94 . 1 - 31 9 SER H H 8.72 . 1 - 32 9 SER HA H 3.44 . 1 - 33 9 SER HB2 H 4.11 . 2 - 34 9 SER HB3 H 3.96 . 2 - 35 10 THR H H 7.34 . 1 - 36 10 THR HA H 4.71 . 1 - 37 10 THR HB H 4.12 . 1 - 38 10 THR HG2 H 1.17 . 1 - 39 11 PRO HB2 H 1.90 . 1 - 40 11 PRO HB3 H 1.90 . 1 - 41 11 PRO HG2 H 2.01 . 2 - 42 11 PRO HG3 H 1.70 . 2 - 43 11 PRO HD2 H 3.70 . 2 - 44 11 PRO HD3 H 3.60 . 2 - 45 12 GLN H H 8.92 . 1 - 46 12 GLN HA H 4.59 . 1 - 47 12 GLN HB2 H 2.05 . 2 - 48 12 GLN HB3 H 1.82 . 2 - 49 12 GLN HG2 H 2.44 . 2 - 50 12 GLN HG3 H 2.35 . 2 - 51 12 GLN HE21 H 7.29 . 2 - 52 12 GLN HE22 H 6.79 . 2 - 53 13 THR H H 8.53 . 1 - 54 13 THR HA H 4.29 . 1 - 55 13 THR HB H 3.96 . 1 - 56 13 THR HG2 H 1.27 . 1 - 57 14 CYS H H 9.03 . 1 - 58 14 CYS HA H 5.01 . 1 - 59 14 CYS HB2 H 3.44 . 2 - 60 14 CYS HB3 H 2.75 . 2 - 61 15 PRO HG2 H 2.01 . 1 - 62 15 PRO HG3 H 2.01 . 1 - 63 15 PRO HD2 H 3.96 . 2 - 64 15 PRO HD3 H 3.43 . 2 - 65 16 ASN H H 8.20 . 1 - 66 16 ASN HA H 4.37 . 1 - 67 16 ASN HB2 H 2.70 . 1 - 68 16 ASN HB3 H 2.70 . 1 - 69 17 GLY H H 8.88 . 1 - 70 17 GLY HA2 H 3.70 . 2 - 71 17 GLY HA3 H 4.24 . 2 - 72 18 GLN H H 8.47 . 1 - 73 18 GLN HA H 4.84 . 1 - 74 19 ASP H H 8.63 . 1 - 75 19 ASP HA H 4.83 . 1 - 76 19 ASP HB2 H 3.39 . 2 - 77 19 ASP HB3 H 2.82 . 2 - 78 20 ILE H H 7.47 . 1 - 79 20 ILE HA H 4.34 . 1 - 80 20 ILE HB H 1.94 . 1 - 81 20 ILE HG12 H 1.01 . 2 - 82 20 ILE HG13 H 0.94 . 2 - 83 21 CYS H H 8.80 . 1 - 84 21 CYS HA H 5.98 . 1 - 85 21 CYS HB2 H 3.05 . 2 - 86 21 CYS HB3 H 2.94 . 2 - 87 22 PHE H H 9.13 . 1 - 88 22 PHE HA H 6.30 . 1 - 89 22 PHE HB2 H 3.15 . 2 - 90 22 PHE HB3 H 2.73 . 2 - 91 22 PHE HD1 H 6.80 . 1 - 92 22 PHE HD2 H 6.80 . 1 - 93 22 PHE HE1 H 7.03 . 1 - 94 22 PHE HE2 H 7.03 . 1 - 95 22 PHE HZ H 7.19 . 1 - 96 23 LEU H H 9.11 . 1 - 97 23 LEU HA H 4.96 . 1 - 98 23 LEU HB2 H 1.54 . 1 - 99 23 LEU HB3 H 1.54 . 1 - 100 23 LEU HG H 1.36 . 1 - 101 23 LEU HD1 H 0.70 . 2 - 102 23 LEU HD2 H 0.63 . 2 - 103 24 LYS H H 9.64 . 1 - 104 24 LYS HA H 5.02 . 1 - 105 24 LYS HB2 H 1.73 . 2 - 106 24 LYS HB3 H 1.54 . 2 - 107 24 LYS HG2 H 0.96 . 2 - 108 24 LYS HG3 H 0.82 . 2 - 109 24 LYS HD2 H 1.15 . 1 - 110 24 LYS HD3 H 1.15 . 1 - 111 24 LYS HE2 H 2.56 . 1 - 112 24 LYS HE3 H 2.56 . 1 - 113 25 ALA H H 8.74 . 1 - 114 25 ALA HA H 5.43 . 1 - 115 25 ALA HB H 1.22 . 1 - 116 26 GLN H H 8.98 . 1 - 117 26 GLN HA H 4.88 . 1 - 118 26 GLN HB2 H 2.23 . 2 - 119 26 GLN HB3 H 1.98 . 2 - 120 26 GLN HG2 H 2.30 . 1 - 121 26 GLN HG3 H 2.30 . 1 - 122 27 CYS H H 9.38 . 1 - 123 27 CYS HA H 5.08 . 1 - 124 27 CYS HB2 H 3.30 . 2 - 125 27 CYS HB3 H 2.97 . 2 - 126 28 ASP H H 8.29 . 1 - 127 28 ASP HA H 4.80 . 1 - 128 28 ASP HB2 H 3.06 . 2 - 129 28 ASP HB3 H 2.80 . 2 - 130 29 LYS H H 8.30 . 1 - 131 29 LYS HA H 4.03 . 1 - 132 29 LYS HB2 H 1.61 . 2 - 133 29 LYS HB3 H 1.44 . 2 - 134 29 LYS HG2 H 0.98 . 2 - 135 29 LYS HG3 H 0.77 . 2 - 136 29 LYS HD2 H 1.44 . 1 - 137 29 LYS HD3 H 1.44 . 1 - 138 29 LYS HE2 H 2.80 . 1 - 139 29 LYS HE3 H 2.80 . 1 - 140 29 LYS HZ H 7.42 . 1 - 141 30 PHE H H 8.38 . 1 - 142 30 PHE HA H 4.78 . 1 - 143 30 PHE HB2 H 3.40 . 2 - 144 30 PHE HB3 H 3.02 . 2 - 145 30 PHE HD1 H 7.24 . 1 - 146 30 PHE HD2 H 7.24 . 1 - 147 30 PHE HE1 H 7.38 . 1 - 148 30 PHE HE2 H 7.38 . 1 - 149 30 PHE HZ H 7.32 . 1 - 150 31 CYS H H 8.04 . 1 - 151 31 CYS HA H 4.08 . 1 - 152 31 CYS HB2 H 3.58 . 2 - 153 31 CYS HB3 H 3.21 . 2 - 154 32 SER H H 8.75 . 1 - 155 32 SER HA H 4.29 . 1 - 156 32 SER HB2 H 4.00 . 1 - 157 32 SER HB3 H 4.00 . 1 - 158 33 ILE H H 7.52 . 1 - 159 33 ILE HA H 4.30 . 1 - 160 33 ILE HB H 1.92 . 1 - 161 33 ILE HG12 H 1.56 . 2 - 162 33 ILE HG13 H 1.26 . 2 - 163 33 ILE HG2 H 0.97 . 1 - 164 33 ILE HD1 H 0.92 . 1 - 165 34 ARG H H 8.11 . 1 - 166 34 ARG HA H 4.61 . 1 - 167 34 ARG HB2 H 2.14 . 2 - 168 34 ARG HB3 H 1.93 . 2 - 169 34 ARG HG2 H 1.73 . 2 - 170 34 ARG HG3 H 1.65 . 2 - 171 34 ARG HD2 H 3.19 . 2 - 172 34 ARG HD3 H 3.10 . 2 - 173 34 ARG HE H 7.10 . 1 - 174 35 GLY H H 7.72 . 1 - 175 35 GLY HA2 H 4.01 . 2 - 176 35 GLY HA3 H 4.40 . 2 - 177 36 PRO HB2 H 2.96 . 2 - 178 36 PRO HB3 H 2.79 . 2 - 179 36 PRO HG2 H 1.91 . 2 - 180 36 PRO HG3 H 1.83 . 2 - 181 36 PRO HD2 H 3.71 . 2 - 182 36 PRO HD3 H 3.51 . 2 - 183 37 VAL H H 8.58 . 1 - 184 37 VAL HA H 4.14 . 1 - 185 37 VAL HB H 2.03 . 1 - 186 37 VAL HG1 H 1.04 . 2 - 187 37 VAL HG2 H 0.94 . 2 - 188 38 ILE H H 8.60 . 1 - 189 38 ILE HA H 4.97 . 1 - 190 38 ILE HB H 1.79 . 1 - 191 38 ILE HG12 H 1.40 . 2 - 192 38 ILE HG13 H 1.20 . 2 - 193 38 ILE HG2 H 0.69 . 1 - 194 38 ILE HD1 H 0.73 . 1 - 195 39 GLU H H 9.01 . 1 - 196 39 GLU HA H 4.74 . 1 - 197 39 GLU HB2 H 2.07 . 2 - 198 39 GLU HB3 H 1.93 . 2 - 199 39 GLU HG2 H 2.36 . 2 - 200 39 GLU HG3 H 2.27 . 2 - 201 40 GLN H H 8.77 . 1 - 202 40 GLN HA H 4.61 . 1 - 203 41 GLY H H 6.66 . 1 - 204 41 GLY HA2 H 4.06 . 2 - 205 41 GLY HA3 H 4.27 . 2 - 206 42 CYS H H 8.54 . 1 - 207 42 CYS HA H 5.66 . 1 - 208 42 CYS HB2 H 3.52 . 2 - 209 42 CYS HB3 H 3.06 . 2 - 210 43 VAL H H 9.46 . 1 - 211 43 VAL HA H 4.49 . 1 - 212 43 VAL HB H 2.23 . 1 - 213 43 VAL HG1 H 0.80 . 2 - 214 43 VAL HG2 H 0.69 . 2 - 215 44 ALA H H 8.47 . 1 - 216 44 ALA HA H 4.68 . 1 - 217 44 ALA HB H 1.47 . 1 - 218 45 THR H H 7.15 . 1 - 219 45 THR HA H 4.39 . 1 - 220 45 THR HB H 3.87 . 1 - 221 45 THR HG2 H 1.13 . 1 - 222 46 CYS H H 9.11 . 1 - 223 46 CYS HA H 4.33 . 1 - 224 46 CYS HB2 H 2.89 . 2 - 225 46 CYS HB3 H 2.31 . 2 - 226 47 PRO HA H 4.25 . 1 - 227 47 PRO HB2 H 2.29 . 2 - 228 47 PRO HB3 H 1.78 . 2 - 229 47 PRO HG2 H 1.51 . 2 - 230 47 PRO HG3 H 1.35 . 2 - 231 47 PRO HD2 H 3.71 . 2 - 232 47 PRO HD3 H 3.33 . 2 - 233 48 GLN H H 8.01 . 1 - 234 48 GLN HA H 4.08 . 1 - 235 48 GLN HB2 H 2.37 . 2 - 236 48 GLN HB3 H 1.88 . 2 - 237 49 PHE H H 8.88 . 1 - 238 49 PHE HA H 4.08 . 1 - 239 49 PHE HB2 H 3.11 . 1 - 240 49 PHE HB3 H 3.11 . 1 - 241 49 PHE HD1 H 7.37 . 1 - 242 49 PHE HD2 H 7.37 . 1 - 243 49 PHE HE1 H 7.17 . 1 - 244 49 PHE HE2 H 7.17 . 1 - 245 49 PHE HZ H 7.10 . 1 - 246 50 ARG H H 5.02 . 1 - 247 50 ARG HA H 4.34 . 1 - 248 50 ARG HB2 H 1.45 . 2 - 249 50 ARG HB3 H 0.17 . 2 - 250 50 ARG HG2 H 1.24 . 2 - 251 50 ARG HG3 H 1.16 . 2 - 252 50 ARG HD2 H 2.98 . 1 - 253 50 ARG HD3 H 2.98 . 1 - 254 50 ARG HE H 6.96 . 1 - 255 51 SER H H 8.39 . 1 - 256 51 SER HA H 4.01 . 1 - 257 51 SER HB2 H 3.78 . 2 - 258 51 SER HB3 H 3.69 . 2 - 259 52 ASN H H 7.77 . 1 - 260 52 ASN HA H 4.71 . 1 - 261 52 ASN HB2 H 3.09 . 2 - 262 52 ASN HB3 H 2.62 . 2 - 263 52 ASN HD21 H 7.54 . 2 - 264 52 ASN HD22 H 6.67 . 2 - 265 53 TYR H H 7.70 . 1 - 266 53 TYR HA H 4.90 . 1 - 267 53 TYR HB2 H 2.69 . 1 - 268 53 TYR HB3 H 2.69 . 1 - 269 53 TYR HD1 H 6.69 . 1 - 270 53 TYR HD2 H 6.69 . 1 - 271 53 TYR HE1 H 6.89 . 1 - 272 53 TYR HE2 H 6.89 . 1 - 273 54 ARG H H 8.71 . 1 - 274 54 ARG HA H 4.51 . 1 - 275 54 ARG HB2 H 2.19 . 2 - 276 54 ARG HB3 H 1.70 . 2 - 277 54 ARG HD2 H 3.15 . 2 - 278 54 ARG HD3 H 3.07 . 2 - 279 54 ARG HE H 7.36 . 1 - 280 55 SER H H 7.89 . 1 - 281 55 SER HA H 5.25 . 1 - 282 55 SER HB2 H 3.84 . 2 - 283 55 SER HB3 H 3.75 . 2 - 284 56 LEU H H 9.12 . 1 - 285 56 LEU HA H 5.29 . 1 - 286 56 LEU HB2 H 2.31 . 2 - 287 56 LEU HB3 H 1.74 . 2 - 288 56 LEU HG H 1.71 . 1 - 289 56 LEU HD1 H 1.21 . 2 - 290 56 LEU HD2 H 0.97 . 2 - 291 57 LEU H H 9.49 . 1 - 292 57 LEU HA H 5.60 . 1 - 293 57 LEU HB2 H 1.84 . 2 - 294 57 LEU HB3 H 1.56 . 2 - 295 57 LEU HG H 1.09 . 1 - 296 57 LEU HD1 H 0.89 . 1 - 297 57 LEU HD2 H 0.89 . 1 - 298 58 CYS H H 8.89 . 1 - 299 58 CYS HA H 5.25 . 1 - 300 58 CYS HB2 H 2.61 . 2 - 301 58 CYS HB3 H 2.34 . 2 - 302 59 CYS H H 9.52 . 1 - 303 59 CYS HA H 5.50 . 1 - 304 59 CYS HB2 H 3.94 . 2 - 305 59 CYS HB3 H 3.34 . 2 - 306 60 THR H H 8.36 . 1 - 307 60 THR HA H 4.82 . 1 - 308 60 THR HB H 4.96 . 1 - 309 60 THR HG2 H 1.46 . 1 - 310 61 THR H H 7.41 . 1 - 311 61 THR HA H 4.67 . 1 - 312 61 THR HB H 4.24 . 1 - 313 61 THR HG2 H 1.18 . 1 - 314 62 ASP H H 8.54 . 1 - 315 62 ASP HA H 4.96 . 1 - 316 62 ASP HB2 H 2.44 . 1 - 317 62 ASP HB3 H 2.44 . 1 - 318 63 ASN H H 9.36 . 1 - 319 63 ASN HA H 4.15 . 1 - 320 63 ASN HB2 H 2.90 . 2 - 321 63 ASN HB3 H 2.73 . 2 - 322 63 ASN HD21 H 7.16 . 2 - 323 63 ASN HD22 H 6.19 . 2 - 324 64 CYS H H 7.58 . 1 - 325 64 CYS HA H 4.45 . 1 - 326 64 CYS HB2 H 3.75 . 2 - 327 64 CYS HB3 H 3.31 . 2 - 328 65 ASN H H 9.57 . 1 - 329 65 ASN HA H 4.45 . 1 - 330 65 ASN HB2 H 2.43 . 2 - 331 65 ASN HB3 H 2.12 . 2 - 332 66 HIS H H 7.42 . 1 - 333 66 HIS HA H 4.18 . 1 - 334 66 HIS HB2 H 3.09 . 2 - 335 66 HIS HB3 H 2.77 . 2 - 336 66 HIS HD2 H 7.42 . 1 - 337 66 HIS HE1 H 8.51 . 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr16803.str.corr b/train_model/shifts/bmr16803.str.corr deleted file mode 100644 index 8f104d7..0000000 --- a/train_model/shifts/bmr16803.str.corr +++ /dev/null @@ -1,1423 +0,0 @@ -data_16803 - -#Corrected using PDB structure: 1EQTB -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 6 D HA 5.44 4.58 -# 24 I HA 4.01 4.77 -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 50 C CB 48.36 40.91 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.06 0.32 0.06 -0.04 -0.05 -0.06 -# -#bmr16803.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr16803.str file): -#HA CA CB CO N HN -#N/A +0.19 +0.19 -0.04 -0.05 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 +/-0.19 +/-0.19 +/-0.18 +/-0.39 +/-0.07 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.919 0.953 0.994 0.824 0.846 0.793 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.130 0.743 0.765 0.692 1.506 0.259 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -1H, 13C and 15N backbone and side chain resonance assignment of the human RANTES-E66S mutant in a dimeric form -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Bieri Andrej . . - 2 Grzesiek Stephan . . - - stop_ - - _BMRB_accession_number 16803 - _BMRB_flat_file_name bmr16803.str - _Entry_type new - _Submission_date 2010-03-30 - _Accession_date 2010-03-30 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details . - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 473 - '13C chemical shifts' 310 - '15N chemical shifts' 67 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2010-04-28 original author . - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title '1H, 13C and 15N backbone and side chain resonance assignment of the human RANTES-E66S mutant in a dimeric form' - _Citation_status 'in preparation' - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Bieri Andrej . . - 2 Grzesiek Stephan . . - - stop_ - - _Journal_abbreviation 'Not known' - _Journal_volume . - _Journal_issue . - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first . - _Page_last . - _Year . - _Details . - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name 'RanE66S dimer' - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - polymer $RANTES-E66S - - stop_ - - _System_molecular_weight . - _System_physical_state native - _System_oligomer_state ? - _System_paramagnetic no - _System_thiol_state . - _Database_query_date . - _Details . - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_RANTES-E66S - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common RANTES-E66S - _Molecular_mass . - _Mol_thiol_state 'all disulfide bound' - _Details . - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 68 - _Mol_residue_sequence -; -SPYSSDTTPCCFAYIARPLP -RAHIKEYFYTSGKCSNPAVV -FVTRKNRQVCANPEKKWVRE -YINSLSMS -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 SER 2 PRO 3 TYR 4 SER 5 SER - 6 ASP 7 THR 8 THR 9 PRO 10 CYS - 11 CYS 12 PHE 13 ALA 14 TYR 15 ILE - 16 ALA 17 ARG 18 PRO 19 LEU 20 PRO - 21 ARG 22 ALA 23 HIS 24 ILE 25 LYS - 26 GLU 27 TYR 28 PHE 29 TYR 30 THR - 31 SER 32 GLY 33 LYS 34 CYS 35 SER - 36 ASN 37 PRO 38 ALA 39 VAL 40 VAL - 41 PHE 42 VAL 43 THR 44 ARG 45 LYS - 46 ASN 47 ARG 48 GLN 49 VAL 50 CYS - 51 ALA 52 ASN 53 PRO 54 GLU 55 LYS - 56 LYS 57 TRP 58 VAL 59 ARG 60 GLU - 61 TYR 62 ILE 63 ASN 64 SER 65 LEU - 66 SER 67 MET 68 SER - - stop_ - - _Sequence_homology_query_date 2010-05-01 - _Sequence_homology_query_revised_last_date 2010-05-01 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1B3A "Total Chemical Synthesis And High-Resolution Crystal Structure Of The Potent Anti-Hiv Protein Aop-Rantes" 98.53 67 98.51 98.51 1.42e-31 - PDB 1HRJ "Human Rantes, Nmr, 13 Structures" 98.53 68 98.51 98.51 1.42e-31 - PDB 1RTN "Proton Nmr Assignments And Solution Conformation Of Rantes, A Chemokine Of The Cc Type" 100.00 68 98.53 98.53 4.75e-32 - PDB 1RTO "Proton Nmr Assignments And Solution Conformation Of Rantes, A Chemokine Of The Cc Type" 100.00 68 98.53 98.53 4.75e-32 - PDB 1U4L "Human Rantes Complexed To Heparin-Derived Disaccharide I-S" 100.00 68 98.53 98.53 4.75e-32 - PDB 1U4M "Human Rantes Complexed To Heparin-Derived Disaccharide Iii-S" 100.00 68 98.53 98.53 4.75e-32 - DBJ BAG73001 "chemokine (C-C motif) ligand 5 [synthetic construct]" 100.00 91 98.53 98.53 8.03e-33 - GB AAA36725 "T cell-specific protein precursor [Homo sapiens]" 100.00 91 98.53 98.53 1.01e-32 - GB AAC03541 "RANTES precursor [Homo sapiens]" 100.00 91 98.53 98.53 8.03e-33 - GB AAC63331 "small inducible cytokine A5 precursor [Homo sapiens]" 100.00 91 98.53 98.53 8.03e-33 - GB AAF73070 "beta-chemokine RANTES precursor [Homo sapiens]" 100.00 91 98.53 98.53 1.05e-32 - GB AAH08600 "Chemokine (C-C motif) ligand 5 [Homo sapiens]" 100.00 91 98.53 98.53 8.03e-33 - REF NP_002976 "C-C motif chemokine 5 precursor [Homo sapiens]" 100.00 91 98.53 98.53 8.03e-33 - REF XP_001155572 "PREDICTED: small inducible cytokine A5 [Pan troglodytes]" 58.82 63 100.00 100.00 1.75e-15 - SP P13501 "RecName: Full=C-C motif chemokine 5; AltName: Full=Small-inducible cytokine A5; AltName: Full=T-cell-specific protein RANTES; AltName: Full=SIS-delta; AltName: Full=T cell-specific protein P228; Short=TCP228; AltName: Full=Eosinophil chemotactic cytokine; AltName: Full=EoCP; Contains: RecName: Full=RANTES(3-68); Contains: RecName: Full=RANTES(4-68); Flags: Precursor" 100.00 91 98.53 98.53 8.03e-33 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - _Details - - $RANTES-E66S Human 9606 Eukaryota Metazoa Homo sapiens '!!!The Protein in natural sources is not the mutant form E66S!!' - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $RANTES-E66S 'recombinant technology' . Escherichia coli . pEGV2 - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - D2O 5 % 'natural abundance' - H2O 95 % 'natural abundance' - 'potassium phosphate' 50 mM 'natural abundance' - 'sodium azide' 0.02 % 'natural abundance' - $RANTES-E66S 2 mM '[U-100% 13C; U-100% 15N]' - - stop_ - -save_ - - -save_sample_2 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - D2O 100 % 'natural abundance' - 'potassium phosphate' 50 mM 'natural abundance' - $RANTES-E66S 0.5 mM '[U-100% 15N]' - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_NMRPipe - _Saveframe_category software - - _Name NMRPipe - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . - - stop_ - - loop_ - _Task - - processing - - stop_ - - _Details . - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DRX - _Field_strength 600 - _Details . - -save_ - - -save_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DRX - _Field_strength 800 - _Details . - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_2D_1H-15N_HSQC_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCO_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCO' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCA_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCA' - _Sample_label $sample_1 - -save_ - - -save_3D_HCCH-TOCSY_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HCCH-TOCSY' - _Sample_label $sample_1 - -save_ - - -save_3D_H(CCO)NH_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D H(CCO)NH' - _Sample_label $sample_1 - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 310 . K - pH 3.8 . pH - pressure 1 . atm - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 - DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 - DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# The values other than 1 are used for those atoms with different # -# chemical shifts that cannot be assigned to stereospecific atoms # -# or to specific residues or chains. # -# # -# Index Value Definition # -# # -# 1 Unique (including isolated methyl protons, # -# geminal atoms, and geminal methyl # -# groups with identical chemical shifts) # -# (e.g. ILE HD11, HD12, HD13 protons) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups (e.g. ASP HB2 and HB3 # -# protons, LEU CD1 and CD2 carbons, or # -# LEU HD11, HD12, HD13 and HD21, HD22, # -# HD23 methyl protons) # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. TYR HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. LYS HG and # -# HD protons or TRP HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # -# 6 Intermolecular ambiguities (e.g. ASP 31 CA # -# in monomer 1 and ASP 31 CA in monomer 2 # -# of an asymmetrical homodimer, duplex # -# DNA assignments, or other assignments # -# that may apply to atoms in one or more # -# molecule in the molecular assembly) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Experiment_label - - '2D 1H-15N HSQC' - - stop_ - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name polymer - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 SER HA H 4.45 . 1 - 2 1 SER HB2 H 4.00 . 2 - 3 1 SER HB3 H 4.00 . 2 - 4 1 SER CA C 56.72 . 1 - 5 1 SER CB C 62.16 . 1 - 6 2 PRO HA H 4.45 . 1 - 7 2 PRO HB2 H 1.67 . 2 - 8 2 PRO HB3 H 2.24 . 2 - 9 2 PRO HD2 H 3.59 . 2 - 10 2 PRO HD3 H 3.72 . 2 - 11 2 PRO HG2 H 1.85 . 2 - 12 2 PRO HG3 H 1.94 . 2 - 13 2 PRO C C 176.15 . 1 - 14 2 PRO CA C 63.68 . 1 - 15 2 PRO CB C 32.05 . 1 - 16 2 PRO CD C 50.71 . 1 - 17 2 PRO CG C 27.23 . 1 - 18 3 TYR H H 8.04 . 1 - 19 3 TYR HA H 4.63 . 1 - 20 3 TYR HB2 H 2.89 . 2 - 21 3 TYR HB3 H 3.11 . 2 - 22 3 TYR HD1 H 7.16 . 3 - 23 3 TYR HD2 H 7.16 . 3 - 24 3 TYR HE1 H 6.86 . 3 - 25 3 TYR HE2 H 6.86 . 3 - 26 3 TYR C C 176.18 . 1 - 27 3 TYR CA C 57.41 . 1 - 28 3 TYR CB C 38.83 . 1 - 29 3 TYR CD1 C 133.49 . 3 - 30 3 TYR CD2 C 133.49 . 3 - 31 3 TYR CE1 C 118.28 . 3 - 32 3 TYR CE2 C 118.28 . 3 - 33 3 TYR N N 119.10 . 1 - 34 4 SER H H 8.22 . 1 - 35 4 SER HA H 4.41 . 1 - 36 4 SER HB2 H 3.85 . 2 - 37 4 SER HB3 H 3.93 . 2 - 38 4 SER C C 174.28 . 1 - 39 4 SER CA C 59.21 . 1 - 40 4 SER CB C 63.90 . 1 - 41 4 SER N N 117.38 . 1 - 42 5 SER H H 8.09 . 1 - 43 5 SER HA H 4.47 . 1 - 44 5 SER HB2 H 3.60 . 2 - 45 5 SER HB3 H 4.27 . 2 - 46 5 SER C C 172.93 . 1 - 47 5 SER CA C 57.84 . 1 - 48 5 SER CB C 63.59 . 1 - 49 5 SER N N 114.94 . 1 - 50 6 ASP H H 7.70 . 1 - 51 6 ASP HA H 5.49 . 1 - 52 6 ASP HB2 H 2.75 . 2 - 53 6 ASP HB3 H 3.02 . 2 - 54 6 ASP C C 177.55 . 1 - 55 6 ASP CA C 53.90 . 1 - 56 6 ASP CB C 41.40 . 1 - 57 6 ASP N N 121.56 . 1 - 58 7 THR H H 7.91 . 1 - 59 7 THR HA H 4.23 . 1 - 60 7 THR HB H 4.14 . 1 - 61 7 THR HG2 H 1.18 . 1 - 62 7 THR C C 174.23 . 1 - 63 7 THR CA C 62.01 . 1 - 64 7 THR CB C 71.09 . 1 - 65 7 THR CG2 C 24.66 . 1 - 66 7 THR N N 110.11 . 1 - 67 8 THR H H 9.28 . 1 - 68 8 THR HA H 5.00 . 1 - 69 8 THR HB H 4.17 . 1 - 70 8 THR HG2 H 1.39 . 1 - 71 8 THR CA C 59.57 . 1 - 72 8 THR CB C 73.01 . 1 - 73 8 THR CG2 C 21.27 . 1 - 74 8 THR N N 118.03 . 1 - 75 9 PRO HA H 4.71 . 1 - 76 9 PRO HB2 H 1.84 . 2 - 77 9 PRO HB3 H 2.34 . 2 - 78 9 PRO HD2 H 3.89 . 2 - 79 9 PRO HD3 H 4.05 . 2 - 80 9 PRO HG2 H 2.26 . 2 - 81 9 PRO HG3 H 2.42 . 2 - 82 9 PRO C C 176.59 . 1 - 83 9 PRO CA C 62.65 . 1 - 84 9 PRO CB C 32.26 . 1 - 85 9 PRO CD C 51.26 . 1 - 86 9 PRO CG C 27.74 . 1 - 87 10 CYS H H 9.06 . 1 - 88 10 CYS HA H 5.39 . 1 - 89 10 CYS HB2 H 2.52 . 2 - 90 10 CYS HB3 H 3.18 . 2 - 91 10 CYS C C 173.78 . 1 - 92 10 CYS CA C 51.37 . 1 - 93 10 CYS CB C 41.18 . 1 - 94 10 CYS N N 118.85 . 1 - 95 11 CYS H H 9.14 . 1 - 96 11 CYS HA H 4.87 . 1 - 97 11 CYS HB2 H 2.38 . 2 - 98 11 CYS HB3 H 2.82 . 2 - 99 11 CYS C C 174.93 . 1 - 100 11 CYS CA C 55.15 . 1 - 101 11 CYS CB C 45.00 . 1 - 102 11 CYS N N 117.50 . 1 - 103 12 PHE H H 9.24 . 1 - 104 12 PHE HA H 4.30 . 1 - 105 12 PHE HB2 H 2.55 . 2 - 106 12 PHE HB3 H 3.35 . 2 - 107 12 PHE HD1 H 7.18 . 3 - 108 12 PHE HD2 H 7.18 . 3 - 109 12 PHE HE1 H 7.20 . 3 - 110 12 PHE HE2 H 7.20 . 3 - 111 12 PHE HZ H 7.19 . 1 - 112 12 PHE C C 173.04 . 1 - 113 12 PHE CA C 58.35 . 1 - 114 12 PHE CB C 40.42 . 1 - 115 12 PHE CD1 C 131.87 . 3 - 116 12 PHE CD2 C 131.87 . 3 - 117 12 PHE CE1 C 131.87 . 3 - 118 12 PHE CE2 C 131.87 . 3 - 119 12 PHE CZ C 129.93 . 1 - 120 12 PHE N N 120.30 . 1 - 121 13 ALA H H 7.61 . 1 - 122 13 ALA HA H 4.01 . 1 - 123 13 ALA HB H 1.29 . 1 - 124 13 ALA C C 173.87 . 1 - 125 13 ALA CA C 51.29 . 1 - 126 13 ALA CB C 21.47 . 1 - 127 13 ALA N N 122.10 . 1 - 128 14 TYR H H 8.03 . 1 - 129 14 TYR HA H 4.94 . 1 - 130 14 TYR HB2 H 2.69 . 2 - 131 14 TYR HB3 H 3.16 . 2 - 132 14 TYR HD1 H 6.82 . 3 - 133 14 TYR HD2 H 6.82 . 3 - 134 14 TYR HE1 H 6.77 . 3 - 135 14 TYR HE2 H 6.77 . 3 - 136 14 TYR C C 176.89 . 1 - 137 14 TYR CA C 54.77 . 1 - 138 14 TYR CB C 42.27 . 1 - 139 14 TYR CD1 C 133.49 . 3 - 140 14 TYR CD2 C 133.49 . 3 - 141 14 TYR CE1 C 117.31 . 3 - 142 14 TYR CE2 C 117.31 . 3 - 143 14 TYR N N 113.21 . 1 - 144 15 ILE H H 9.07 . 1 - 145 15 ILE HA H 4.39 . 1 - 146 15 ILE HB H 2.10 . 1 - 147 15 ILE HD1 H 1.08 . 1 - 148 15 ILE HG12 H 1.65 . 9 - 149 15 ILE HG13 H 1.76 . 9 - 150 15 ILE HG2 H 1.33 . 4 - 151 15 ILE C C 175.67 . 1 - 152 15 ILE CA C 61.86 . 1 - 153 15 ILE CB C 39.04 . 1 - 154 15 ILE CD1 C 14.90 . 1 - 155 15 ILE CG1 C 28.97 . 1 - 156 15 ILE CG2 C 17.78 . 1 - 157 15 ILE N N 123.45 . 1 - 158 16 ALA H H 8.50 . 1 - 159 16 ALA HA H 4.46 . 1 - 160 16 ALA HB H 1.55 . 1 - 161 16 ALA C C 177.59 . 1 - 162 16 ALA CA C 54.20 . 1 - 163 16 ALA CB C 20.24 . 1 - 164 16 ALA N N 127.53 . 1 - 165 17 ARG H H 7.50 . 1 - 166 17 ARG HA H 4.51 . 1 - 167 17 ARG HB2 H 1.53 . 2 - 168 17 ARG HB3 H 1.66 . 2 - 169 17 ARG HD2 H 3.11 . 2 - 170 17 ARG HD3 H 3.11 . 2 - 171 17 ARG HG2 H 1.49 . 2 - 172 17 ARG HG3 H 1.49 . 2 - 173 17 ARG CA C 52.60 . 1 - 174 17 ARG CB C 31.30 . 1 - 175 17 ARG CD C 43.35 . 1 - 176 17 ARG CG C 26.51 . 1 - 177 17 ARG N N 117.28 . 1 - 178 18 PRO HA H 1.87 . 1 - 179 18 PRO HB2 H 0.76 . 2 - 180 18 PRO HB3 H 1.07 . 2 - 181 18 PRO HD2 H 2.93 . 2 - 182 18 PRO HD3 H 3.08 . 2 - 183 18 PRO HG2 H 0.51 . 2 - 184 18 PRO HG3 H 1.46 . 2 - 185 18 PRO C C 176.74 . 1 - 186 18 PRO CA C 62.25 . 1 - 187 18 PRO CB C 31.54 . 1 - 188 18 PRO CD C 50.03 . 1 - 189 18 PRO CG C 26.51 . 1 - 190 19 LEU H H 5.39 . 1 - 191 19 LEU HA H 4.46 . 1 - 192 19 LEU HB2 H 1.35 . 2 - 193 19 LEU HB3 H 1.42 . 2 - 194 19 LEU HD1 H 0.91 . 4 - 195 19 LEU HD2 H 0.95 . 4 - 196 19 LEU HG H 1.67 . 1 - 197 19 LEU CA C 52.84 . 1 - 198 19 LEU CB C 42.84 . 1 - 199 19 LEU CD1 C 26.40 . 2 - 200 19 LEU CD2 C 24.86 . 2 - 201 19 LEU CG C 27.56 . 1 - 202 19 LEU N N 122.20 . 1 - 203 20 PRO HA H 4.24 . 1 - 204 20 PRO HB2 H 1.18 . 2 - 205 20 PRO HB3 H 2.10 . 2 - 206 20 PRO HD2 H 3.18 . 2 - 207 20 PRO HD3 H 3.74 . 2 - 208 20 PRO HG2 H 1.61 . 2 - 209 20 PRO HG3 H 1.78 . 2 - 210 20 PRO C C 177.74 . 1 - 211 20 PRO CA C 63.04 . 1 - 212 20 PRO CB C 31.13 . 1 - 213 20 PRO CD C 50.38 . 1 - 214 20 PRO CG C 27.95 . 1 - 215 21 ARG H H 8.46 . 1 - 216 21 ARG HA H 3.43 . 1 - 217 21 ARG HB2 H 1.39 . 2 - 218 21 ARG HB3 H 1.55 . 2 - 219 21 ARG HD2 H 2.36 . 2 - 220 21 ARG HD3 H 2.79 . 2 - 221 21 ARG HG2 H 1.13 . 2 - 222 21 ARG HG3 H 1.32 . 2 - 223 21 ARG C C 178.74 . 1 - 224 21 ARG CA C 58.81 . 1 - 225 21 ARG CB C 29.38 . 1 - 226 21 ARG CD C 42.33 . 1 - 227 21 ARG CG C 27.02 . 1 - 228 21 ARG N N 128.02 . 1 - 229 22 ALA H H 8.59 . 1 - 230 22 ALA HA H 4.21 . 1 - 231 22 ALA HB H 1.35 . 1 - 232 22 ALA C C 178.48 . 1 - 233 22 ALA CA C 53.78 . 1 - 234 22 ALA CB C 18.39 . 1 - 235 22 ALA N N 118.35 . 1 - 236 23 HIS H H 7.80 . 1 - 237 23 HIS HA H 4.71 . 1 - 238 23 HIS HB2 H 3.12 . 2 - 239 23 HIS HB3 H 3.65 . 2 - 240 23 HIS HD2 H 6.91 . 2 - 241 23 HIS HE1 H 8.54 . 2 - 242 23 HIS C C 174.04 . 1 - 243 23 HIS CA C 54.72 . 1 - 244 23 HIS CB C 29.51 . 1 - 245 23 HIS CD2 C 117.63 . 1 - 246 23 HIS CE1 C 137.46 . 1 - 247 23 HIS N N 112.35 . 1 - 248 24 ILE H H 7.62 . 1 - 249 24 ILE HA H 4.07 . 1 - 250 24 ILE HB H 1.85 . 1 - 251 24 ILE HD1 H 0.41 . 1 - 252 24 ILE HG12 H 0.80 . 9 - 253 24 ILE HG13 H 1.54 . 9 - 254 24 ILE HG2 H 1.02 . 4 - 255 24 ILE C C 174.37 . 1 - 256 24 ILE CA C 62.21 . 1 - 257 24 ILE CB C 39.24 . 1 - 258 24 ILE CD1 C 14.18 . 1 - 259 24 ILE CG1 C 27.74 . 1 - 260 24 ILE CG2 C 19.42 . 1 - 261 24 ILE N N 119.63 . 1 - 262 25 LYS H H 9.37 . 1 - 263 25 LYS HA H 4.60 . 1 - 264 25 LYS HB2 H 1.68 . 2 - 265 25 LYS HB3 H 1.68 . 2 - 266 25 LYS HD2 H 1.64 . 2 - 267 25 LYS HD3 H 1.74 . 2 - 268 25 LYS HE2 H 2.93 . 2 - 269 25 LYS HE3 H 3.08 . 2 - 270 25 LYS HG2 H 1.32 . 2 - 271 25 LYS HG3 H 1.32 . 2 - 272 25 LYS C C 175.56 . 1 - 273 25 LYS CA C 57.02 . 1 - 274 25 LYS CB C 35.65 . 1 - 275 25 LYS CD C 30.10 . 1 - 276 25 LYS CE C 42.02 . 1 - 277 25 LYS CG C 24.56 . 1 - 278 25 LYS N N 124.61 . 1 - 279 26 GLU H H 7.95 . 1 - 280 26 GLU HA H 4.96 . 1 - 281 26 GLU HB2 H 2.15 . 2 - 282 26 GLU HB3 H 2.38 . 2 - 283 26 GLU HG2 H 2.26 . 2 - 284 26 GLU C C 172.86 . 1 - 285 26 GLU CA C 55.14 . 1 - 286 26 GLU CB C 31.75 . 1 - 287 26 GLU CG C 33.08 . 1 - 288 26 GLU N N 114.71 . 1 - 289 27 TYR H H 8.34 . 1 - 290 27 TYR HA H 6.01 . 1 - 291 27 TYR HB2 H 2.54 . 2 - 292 27 TYR HB3 H 2.75 . 2 - 293 27 TYR HD1 H 6.53 . 3 - 294 27 TYR HD2 H 6.53 . 3 - 295 27 TYR HE1 H 6.62 . 3 - 296 27 TYR HE2 H 6.62 . 3 - 297 27 TYR C C 173.00 . 1 - 298 27 TYR CA C 56.05 . 1 - 299 27 TYR CB C 43.20 . 1 - 300 27 TYR CD1 C 132.84 . 3 - 301 27 TYR CD2 C 132.84 . 3 - 302 27 TYR CE1 C 118.60 . 3 - 303 27 TYR CE2 C 118.60 . 3 - 304 27 TYR N N 117.28 . 1 - 305 28 PHE H H 8.51 . 1 - 306 28 PHE HA H 4.45 . 1 - 307 28 PHE HB2 H 3.08 . 2 - 308 28 PHE HB3 H 3.14 . 2 - 309 28 PHE HD1 H 6.89 . 3 - 310 28 PHE HD2 H 6.89 . 3 - 311 28 PHE HE1 H 7.00 . 3 - 312 28 PHE HE2 H 7.00 . 3 - 313 28 PHE HZ H 7.02 . 1 - 314 28 PHE C C 172.82 . 1 - 315 28 PHE CA C 56.72 . 1 - 316 28 PHE CB C 40.47 . 1 - 317 28 PHE CD1 C 133.16 . 3 - 318 28 PHE CD2 C 133.16 . 3 - 319 28 PHE CE1 C 130.58 . 3 - 320 28 PHE CE2 C 130.58 . 3 - 321 28 PHE CZ C 128.96 . 1 - 322 28 PHE N N 114.49 . 1 - 323 29 TYR H H 8.94 . 1 - 324 29 TYR HA H 5.19 . 1 - 325 29 TYR HB2 H 2.87 . 2 - 326 29 TYR HB3 H 3.17 . 2 - 327 29 TYR HD1 H 7.25 . 3 - 328 29 TYR HD2 H 7.25 . 3 - 329 29 TYR HE1 H 6.75 . 3 - 330 29 TYR HE2 H 6.75 . 3 - 331 29 TYR C C 177.66 . 1 - 332 29 TYR CA C 57.76 . 1 - 333 29 TYR CB C 39.68 . 1 - 334 29 TYR CD1 C 133.49 . 3 - 335 29 TYR CD2 C 133.49 . 3 - 336 29 TYR CE1 C 117.96 . 3 - 337 29 TYR CE2 C 117.96 . 3 - 338 29 TYR N N 119.41 . 1 - 339 30 THR H H 8.06 . 1 - 340 30 THR HA H 4.58 . 1 - 341 30 THR HB H 4.86 . 1 - 342 30 THR HG2 H 1.11 . 1 - 343 30 THR C C 175.18 . 1 - 344 30 THR CA C 61.95 . 1 - 345 30 THR CB C 70.96 . 1 - 346 30 THR CG2 C 24.04 . 1 - 347 30 THR N N 110.96 . 1 - 348 31 SER H H 9.69 . 1 - 349 31 SER HA H 4.18 . 1 - 350 31 SER HB2 H 3.71 . 2 - 351 31 SER HB3 H 4.16 . 2 - 352 31 SER C C 177.85 . 1 - 353 31 SER CA C 58.42 . 1 - 354 31 SER CB C 64.21 . 1 - 355 31 SER N N 115.03 . 1 - 356 32 GLY H H 9.03 . 1 - 357 32 GLY HA2 H 3.81 . 2 - 358 32 GLY HA3 H 4.05 . 2 - 359 32 GLY C C 174.08 . 1 - 360 32 GLY CA C 46.51 . 1 - 361 32 GLY N N 118.55 . 1 - 362 33 LYS H H 7.95 . 1 - 363 33 LYS HA H 3.73 . 1 - 364 33 LYS HB2 H 0.22 . 2 - 365 33 LYS HB3 H 0.52 . 2 - 366 33 LYS HD2 H 1.14 . 2 - 367 33 LYS HD3 H 1.24 . 2 - 368 33 LYS HE2 H 2.74 . 2 - 369 33 LYS HE3 H 2.78 . 2 - 370 33 LYS HG2 H 0.97 . 2 - 371 33 LYS HG3 H 0.97 . 2 - 372 33 LYS C C 178.07 . 1 - 373 33 LYS CA C 57.19 . 1 - 374 33 LYS CB C 30.72 . 1 - 375 33 LYS CD C 28.87 . 1 - 376 33 LYS CE C 42.33 . 1 - 377 33 LYS CG C 25.38 . 1 - 378 33 LYS N N 117.06 . 1 - 379 34 CYS H H 7.35 . 1 - 380 34 CYS HA H 4.54 . 1 - 381 34 CYS HB2 H 3.76 . 2 - 382 34 CYS HB3 H 3.29 . 2 - 383 34 CYS C C 175.15 . 1 - 384 34 CYS CA C 55.28 . 1 - 385 34 CYS CB C 38.52 . 1 - 386 34 CYS N N 116.21 . 1 - 387 35 SER H H 8.62 . 1 - 388 35 SER HA H 4.11 . 1 - 389 35 SER HB2 H 3.96 . 2 - 390 35 SER HB3 H 4.06 . 2 - 391 35 SER C C 174.22 . 1 - 392 35 SER CA C 61.02 . 1 - 393 35 SER CB C 63.48 . 1 - 394 35 SER N N 117.28 . 1 - 395 36 ASN H H 8.11 . 1 - 396 36 ASN HA H 5.31 . 1 - 397 36 ASN HB2 H 2.48 . 2 - 398 36 ASN HB3 H 2.53 . 2 - 399 36 ASN HD21 H 7.06 . 2 - 400 36 ASN HD22 H 7.14 . 2 - 401 36 ASN CA C 50.12 . 1 - 402 36 ASN CB C 39.45 . 1 - 403 36 ASN N N 118.24 . 1 - 404 36 ASN ND2 N 113.05 . 1 - 405 37 PRO HA H 4.50 . 1 - 406 37 PRO HB2 H 2.25 . 2 - 407 37 PRO HB3 H 1.80 . 2 - 408 37 PRO HD2 H 3.69 . 2 - 409 37 PRO HD3 H 3.91 . 2 - 410 37 PRO HG2 H 2.02 . 2 - 411 37 PRO HG3 H 2.07 . 2 - 412 37 PRO C C 176.15 . 1 - 413 37 PRO CA C 62.55 . 1 - 414 37 PRO CB C 32.36 . 1 - 415 37 PRO CD C 50.84 . 1 - 416 37 PRO CG C 27.23 . 1 - 417 38 ALA H H 8.12 . 1 - 418 38 ALA HA H 4.74 . 1 - 419 38 ALA HB H 1.55 . 1 - 420 38 ALA C C 175.26 . 1 - 421 38 ALA CA C 53.25 . 1 - 422 38 ALA CB C 24.15 . 1 - 423 38 ALA N N 121.45 . 1 - 424 39 VAL H H 8.11 . 1 - 425 39 VAL HA H 4.11 . 1 - 426 39 VAL HB H 1.10 . 1 - 427 39 VAL HG1 H 0.21 . 4 - 428 39 VAL HG2 H -0.16 . 2 - 429 39 VAL C C 171.89 . 1 - 430 39 VAL CA C 60.54 . 1 - 431 39 VAL CB C 34.42 . 1 - 432 39 VAL CG1 C 22.30 . 2 - 433 39 VAL CG2 C 20.61 . 1 - 434 39 VAL N N 120.17 . 1 - 435 40 VAL H H 8.74 . 1 - 436 40 VAL HA H 4.46 . 1 - 437 40 VAL HB H 0.05 . 1 - 438 40 VAL HG1 H 0.28 . 4 - 439 40 VAL HG2 H 0.30 . 4 - 440 40 VAL C C 175.81 . 1 - 441 40 VAL CA C 59.55 . 1 - 442 40 VAL CB C 32.16 . 1 - 443 40 VAL CG1 C 23.32 . 2 - 444 40 VAL CG2 C 22.81 . 2 - 445 40 VAL N N 126.08 . 1 - 446 41 PHE H H 9.06 . 1 - 447 41 PHE HA H 5.11 . 1 - 448 41 PHE HB2 H 2.75 . 2 - 449 41 PHE HB3 H 2.97 . 2 - 450 41 PHE HD1 H 7.14 . 3 - 451 41 PHE HD2 H 7.14 . 3 - 452 41 PHE HE1 H 6.82 . 3 - 453 41 PHE HE2 H 6.82 . 3 - 454 41 PHE HZ H 7.08 . 1 - 455 41 PHE C C 174.34 . 1 - 456 41 PHE CA C 56.59 . 1 - 457 41 PHE CB C 40.99 . 1 - 458 41 PHE CD1 C 131.55 . 3 - 459 41 PHE CD2 C 131.55 . 3 - 460 41 PHE CE1 C 131.22 . 3 - 461 41 PHE CE2 C 131.22 . 3 - 462 41 PHE CZ C 129.60 . 1 - 463 41 PHE N N 123.25 . 1 - 464 42 VAL H H 8.81 . 1 - 465 42 VAL HA H 5.20 . 1 - 466 42 VAL HB H 2.00 . 1 - 467 42 VAL HG1 H 1.14 . 4 - 468 42 VAL HG2 H 1.06 . 4 - 469 42 VAL C C 177.68 . 1 - 470 42 VAL CA C 60.88 . 1 - 471 42 VAL CB C 32.77 . 1 - 472 42 VAL CG1 C 21.17 . 2 - 473 42 VAL CG2 C 21.37 . 2 - 474 42 VAL N N 123.54 . 1 - 475 43 THR H H 9.31 . 1 - 476 43 THR HA H 5.36 . 1 - 477 43 THR HB H 4.98 . 1 - 478 43 THR HG2 H 1.25 . 1 - 479 43 THR C C 177.00 . 1 - 480 43 THR CA C 60.96 . 1 - 481 43 THR CB C 71.58 . 1 - 482 43 THR CG2 C 21.47 . 1 - 483 43 THR N N 118.22 . 1 - 484 44 ARG H H 8.41 . 1 - 485 44 ARG HA H 4.04 . 1 - 486 44 ARG HB2 H 1.88 . 2 - 487 44 ARG HB3 H 2.01 . 2 - 488 44 ARG HD2 H 3.21 . 2 - 489 44 ARG HD3 H 3.21 . 2 - 490 44 ARG HG2 H 1.64 . 2 - 491 44 ARG HG3 H 1.64 . 2 - 492 44 ARG C C 176.96 . 1 - 493 44 ARG CA C 59.02 . 1 - 494 44 ARG CB C 29.59 . 1 - 495 44 ARG CD C 43.21 . 1 - 496 44 ARG CG C 28.87 . 1 - 497 44 ARG N N 118.35 . 1 - 498 45 LYS H H 7.59 . 1 - 499 45 LYS HA H 4.44 . 1 - 500 45 LYS HB2 H 1.58 . 2 - 501 45 LYS HB3 H 2.09 . 2 - 502 45 LYS HD2 H 1.64 . 2 - 503 45 LYS HE2 H 2.94 . 2 - 504 45 LYS HG2 H 1.32 . 2 - 505 45 LYS HG3 H 1.47 . 2 - 506 45 LYS C C 175.11 . 1 - 507 45 LYS CA C 55.78 . 1 - 508 45 LYS CB C 31.44 . 1 - 509 45 LYS CD C 28.87 . 1 - 510 45 LYS CE C 42.22 . 1 - 511 45 LYS CG C 25.38 . 1 - 512 45 LYS N N 116.85 . 1 - 513 46 ASN H H 8.29 . 1 - 514 46 ASN HA H 4.27 . 1 - 515 46 ASN HB2 H 2.93 . 2 - 516 46 ASN HB3 H 3.07 . 2 - 517 46 ASN HD21 H 6.88 . 2 - 518 46 ASN HD22 H 7.45 . 2 - 519 46 ASN C C 174.61 . 1 - 520 46 ASN CA C 54.87 . 1 - 521 46 ASN CB C 36.78 . 1 - 522 46 ASN N N 114.60 . 1 - 523 46 ASN ND2 N 112.94 . 1 - 524 47 ARG H H 7.44 . 1 - 525 47 ARG HA H 4.41 . 1 - 526 47 ARG HB2 H 1.71 . 2 - 527 47 ARG HB3 H 1.84 . 2 - 528 47 ARG HD2 H 3.06 . 2 - 529 47 ARG HD3 H 3.17 . 2 - 530 47 ARG HG2 H 1.49 . 2 - 531 47 ARG HG3 H 1.49 . 2 - 532 47 ARG C C 175.15 . 1 - 533 47 ARG CA C 55.96 . 1 - 534 47 ARG CB C 31.23 . 1 - 535 47 ARG CD C 43.61 . 1 - 536 47 ARG CG C 27.44 . 1 - 537 47 ARG N N 118.56 . 1 - 538 48 GLN H H 8.72 . 1 - 539 48 GLN HA H 4.78 . 1 - 540 48 GLN HB2 H 1.80 . 2 - 541 48 GLN HB3 H 2.29 . 2 - 542 48 GLN HE21 H 6.78 . 2 - 543 48 GLN HE22 H 7.46 . 2 - 544 48 GLN HG2 H 2.14 . 2 - 545 48 GLN HG3 H 2.65 . 2 - 546 48 GLN C C 174.37 . 1 - 547 48 GLN CA C 55.26 . 1 - 548 48 GLN CB C 29.69 . 1 - 549 48 GLN CG C 34.11 . 1 - 550 48 GLN N N 123.49 . 1 - 551 48 GLN NE2 N 109.09 . 1 - 552 49 VAL H H 8.98 . 1 - 553 49 VAL HA H 4.43 . 1 - 554 49 VAL HB H 2.22 . 1 - 555 49 VAL HG1 H 1.15 . 4 - 556 49 VAL HG2 H 0.98 . 4 - 557 49 VAL C C 175.04 . 1 - 558 49 VAL CA C 61.94 . 1 - 559 49 VAL CB C 34.49 . 1 - 560 49 VAL CG1 C 22.40 . 2 - 561 49 VAL CG2 C 20.76 . 2 - 562 49 VAL N N 122.95 . 1 - 563 50 CYS H H 8.97 . 1 - 564 50 CYS HA H 4.73 . 1 - 565 50 CYS HB2 H 2.72 . 2 - 566 50 CYS HB3 H 3.95 . 2 - 567 50 CYS C C 174.08 . 1 - 568 50 CYS CA C 58.72 . 1 - 569 50 CYS CB C 48.49 . 1 - 570 50 CYS N N 125.21 . 1 - 571 51 ALA H H 9.77 . 1 - 572 51 ALA HA H 4.91 . 1 - 573 51 ALA HB H 1.16 . 1 - 574 51 ALA C C 174.19 . 1 - 575 51 ALA CA C 50.94 . 1 - 576 51 ALA CB C 23.84 . 1 - 577 51 ALA N N 124.72 . 1 - 578 52 ASN H H 8.18 . 1 - 579 52 ASN HA H 3.81 . 1 - 580 52 ASN HB2 H 1.31 . 2 - 581 52 ASN HB3 H 2.47 . 2 - 582 52 ASN HD21 H 6.92 . 2 - 583 52 ASN HD22 H 7.17 . 2 - 584 52 ASN CA C 50.00 . 1 - 585 52 ASN CB C 38.94 . 1 - 586 52 ASN N N 120.17 . 1 - 587 52 ASN ND2 N 111.23 . 1 - 588 53 PRO HA H 3.88 . 1 - 589 53 PRO HB2 H 2.02 . 2 - 590 53 PRO HB3 H 2.02 . 2 - 591 53 PRO HD2 H 3.57 . 2 - 592 53 PRO HD3 H 4.01 . 2 - 593 53 PRO HG2 H 1.71 . 2 - 594 53 PRO HG3 H 1.86 . 2 - 595 53 PRO C C 175.48 . 1 - 596 53 PRO CA C 63.81 . 1 - 597 53 PRO CB C 32.16 . 1 - 598 53 PRO CD C 50.70 . 1 - 599 53 PRO CG C 26.82 . 1 - 600 54 GLU H H 7.56 . 1 - 601 54 GLU HA H 4.06 . 1 - 602 54 GLU HB2 H 1.66 . 2 - 603 54 GLU HB3 H 2.00 . 2 - 604 54 GLU HG2 H 2.23 . 2 - 605 54 GLU HG3 H 2.32 . 2 - 606 54 GLU C C 177.59 . 1 - 607 54 GLU CA C 56.16 . 1 - 608 54 GLU CB C 29.24 . 1 - 609 54 GLU CG C 34.52 . 1 - 610 54 GLU N N 113.53 . 1 - 611 55 LYS H H 7.21 . 1 - 612 55 LYS HA H 4.19 . 1 - 613 55 LYS HB2 H 1.47 . 2 - 614 55 LYS HB3 H 1.47 . 2 - 615 55 LYS HD2 H 1.72 . 2 - 616 55 LYS HD3 H 1.72 . 2 - 617 55 LYS HE2 H 2.90 . 2 - 618 55 LYS HE3 H 3.12 . 2 - 619 55 LYS HG2 H 1.20 . 2 - 620 55 LYS HG3 H 1.55 . 2 - 621 55 LYS C C 177.37 . 1 - 622 55 LYS CA C 54.16 . 1 - 623 55 LYS CB C 32.36 . 1 - 624 55 LYS CD C 28.15 . 1 - 625 55 LYS CE C 42.43 . 1 - 626 55 LYS CG C 24.86 . 1 - 627 55 LYS N N 117.88 . 1 - 628 56 LYS H H 8.77 . 1 - 629 56 LYS HA H 3.78 . 1 - 630 56 LYS HB2 H 1.93 . 2 - 631 56 LYS HB3 H 1.93 . 2 - 632 56 LYS HD2 H 1.70 . 2 - 633 56 LYS HD3 H 1.70 . 2 - 634 56 LYS HE2 H 3.00 . 2 - 635 56 LYS HE3 H 3.00 . 2 - 636 56 LYS HG2 H 1.38 . 2 - 637 56 LYS HG3 H 1.48 . 2 - 638 56 LYS C C 178.88 . 1 - 639 56 LYS CA C 60.48 . 1 - 640 56 LYS CB C 32.16 . 1 - 641 56 LYS CD C 29.49 . 1 - 642 56 LYS CE C 42.22 . 1 - 643 56 LYS CG C 25.07 . 1 - 644 56 LYS N N 124.88 . 1 - 645 57 TRP H H 8.08 . 1 - 646 57 TRP HA H 4.31 . 1 - 647 57 TRP HB2 H 3.09 . 2 - 648 57 TRP HB3 H 3.09 . 2 - 649 57 TRP HD1 H 7.56 . 1 - 650 57 TRP HE1 H 10.28 . 2 - 651 57 TRP HE3 H 6.14 . 2 - 652 57 TRP HH2 H 6.75 . 1 - 653 57 TRP HZ2 H 7.12 . 2 - 654 57 TRP HZ3 H 6.27 . 2 - 655 57 TRP C C 176.51 . 1 - 656 57 TRP CA C 59.15 . 1 - 657 57 TRP CB C 26.61 . 1 - 658 57 TRP CD1 C 128.31 . 2 - 659 57 TRP CE3 C 121.84 . 2 - 660 57 TRP CH2 C 123.13 . 1 - 661 57 TRP CZ2 C 114.72 . 2 - 662 57 TRP CZ3 C 121.52 . 2 - 663 57 TRP N N 115.18 . 1 - 664 57 TRP NE1 N 128.91 . 1 - 665 58 VAL H H 5.65 . 1 - 666 58 VAL HA H 2.69 . 1 - 667 58 VAL HB H 1.66 . 1 - 668 58 VAL HG1 H 0.32 . 4 - 669 58 VAL HG2 H -0.82 . 4 - 670 58 VAL C C 177.39 . 1 - 671 58 VAL CA C 65.95 . 1 - 672 58 VAL CB C 30.82 . 1 - 673 58 VAL CG1 C 21.27 . 2 - 674 58 VAL CG2 C 20.84 . 2 - 675 58 VAL N N 122.20 . 1 - 676 59 ARG H H 7.20 . 1 - 677 59 ARG HA H 3.77 . 1 - 678 59 ARG HB2 H 1.83 . 2 - 679 59 ARG HB3 H 1.83 . 2 - 680 59 ARG HD2 H 3.11 . 2 - 681 59 ARG HD3 H 3.11 . 2 - 682 59 ARG HG2 H 1.51 . 2 - 683 59 ARG HG3 H 1.69 . 2 - 684 59 ARG C C 178.96 . 1 - 685 59 ARG CA C 59.37 . 1 - 686 59 ARG CB C 29.59 . 1 - 687 59 ARG CD C 43.35 . 1 - 688 59 ARG CG C 27.53 . 1 - 689 59 ARG N N 118.08 . 1 - 690 60 GLU H H 8.30 . 1 - 691 60 GLU HA H 4.07 . 1 - 692 60 GLU HB2 H 2.21 . 2 - 693 60 GLU HB3 H 2.29 . 2 - 694 60 GLU HG2 H 2.38 . 2 - 695 60 GLU HG3 H 2.56 . 2 - 696 60 GLU C C 179.66 . 1 - 697 60 GLU CA C 59.21 . 1 - 698 60 GLU CB C 28.66 . 1 - 699 60 GLU CG C 35.34 . 1 - 700 60 GLU N N 118.24 . 1 - 701 61 TYR H H 8.58 . 1 - 702 61 TYR HA H 4.30 . 1 - 703 61 TYR HB2 H 2.73 . 2 - 704 61 TYR HB3 H 3.53 . 2 - 705 61 TYR HD1 H 6.78 . 3 - 706 61 TYR HD2 H 6.78 . 3 - 707 61 TYR HE1 H 6.69 . 3 - 708 61 TYR HE2 H 6.69 . 3 - 709 61 TYR C C 178.99 . 1 - 710 61 TYR CA C 60.11 . 1 - 711 61 TYR CB C 37.29 . 1 - 712 61 TYR CD1 C 131.22 . 3 - 713 61 TYR CD2 C 131.22 . 3 - 714 61 TYR CE1 C 117.63 . 3 - 715 61 TYR CE2 C 117.63 . 3 - 716 61 TYR N N 122.10 . 1 - 717 62 ILE H H 8.34 . 1 - 718 62 ILE HA H 3.20 . 1 - 719 62 ILE HB H 1.62 . 1 - 720 62 ILE HD1 H 0.49 . 1 - 721 62 ILE HG12 H 0.16 . 9 - 722 62 ILE HG13 H 1.44 . 9 - 723 62 ILE HG2 H 0.50 . 4 - 724 62 ILE C C 178.20 . 1 - 725 62 ILE CA C 66.23 . 1 - 726 62 ILE CB C 37.81 . 1 - 727 62 ILE CD1 C 14.08 . 1 - 728 62 ILE CG1 C 28.15 . 1 - 729 62 ILE CG2 C 16.75 . 1 - 730 62 ILE N N 119.10 . 1 - 731 63 ASN H H 7.84 . 1 - 732 63 ASN HA H 4.49 . 1 - 733 63 ASN HB2 H 2.89 . 2 - 734 63 ASN HB3 H 2.89 . 2 - 735 63 ASN HD21 H 6.80 . 2 - 736 63 ASN HD22 H 7.56 . 2 - 737 63 ASN C C 176.92 . 1 - 738 63 ASN CA C 55.95 . 1 - 739 63 ASN CB C 38.42 . 1 - 740 63 ASN N N 118.03 . 1 - 741 63 ASN ND2 N 111.44 . 1 - 742 64 SER H H 7.90 . 1 - 743 64 SER HA H 4.47 . 1 - 744 64 SER HB2 H 3.94 . 2 - 745 64 SER HB3 H 4.06 . 2 - 746 64 SER C C 175.44 . 1 - 747 64 SER CA C 60.15 . 1 - 748 64 SER CB C 63.90 . 1 - 749 64 SER N N 113.75 . 1 - 750 65 LEU H H 7.91 . 1 - 751 65 LEU HA H 4.40 . 1 - 752 65 LEU HB2 H 1.76 . 2 - 753 65 LEU HB3 H 1.91 . 2 - 754 65 LEU HD1 H 0.84 . 4 - 755 65 LEU HD2 H 0.81 . 4 - 756 65 LEU HG H 1.69 . 1 - 757 65 LEU C C 177.39 . 1 - 758 65 LEU CA C 55.89 . 1 - 759 65 LEU CB C 44.07 . 1 - 760 65 LEU CD1 C 27.12 . 2 - 761 65 LEU CD2 C 23.43 . 2 - 762 65 LEU CG C 27.33 . 1 - 763 65 LEU N N 122.63 . 1 - 764 66 SER H H 8.05 . 1 - 765 66 SER HA H 4.65 . 1 - 766 66 SER HB2 H 4.04 . 2 - 767 66 SER HB3 H 4.04 . 2 - 768 66 SER C C 173.93 . 1 - 769 66 SER CA C 59.05 . 1 - 770 66 SER CB C 64.18 . 1 - 771 66 SER N N 114.49 . 1 - 772 67 MET H H 8.03 . 1 - 773 67 MET HA H 4.53 . 1 - 774 67 MET HB2 H 2.04 . 2 - 775 67 MET HB3 H 2.18 . 2 - 776 67 MET HE H 2.14 . 1 - 777 67 MET HG2 H 2.59 . 2 - 778 67 MET C C 175.67 . 1 - 779 67 MET CA C 55.72 . 1 - 780 67 MET CB C 33.49 . 1 - 781 67 MET CE C 17.06 . 1 - 782 67 MET CG C 32.16 . 1 - 783 67 MET N N 121.56 . 1 - 784 68 SER H H 8.03 . 1 - 785 68 SER HA H 4.35 . 1 - 786 68 SER HB2 H 3.86 . 2 - 787 68 SER HB3 H 3.86 . 2 - 788 68 SER CA C 59.61 . 1 - 789 68 SER CB C 64.93 . 1 - 790 68 SER N N 121.24 . 1 - - stop_ - - loop_ - _Atom_shift_assign_ID_ambiguity - - 150 - 194,195 - 254 - 427 - 438,439 - 467,468 - 555,556 - 668,669 - 723 - 754,755 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr16838.str.corr b/train_model/shifts/bmr16838.str.corr deleted file mode 100644 index 83f98d7..0000000 --- a/train_model/shifts/bmr16838.str.corr +++ /dev/null @@ -1,1609 +0,0 @@ -data_16838 - -#Corrected using PDB structure: 1JPST -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 31 N CB 42.88 36.05 -# 51 Y CB 41.01 35.83 -#199 N CB 41.88 36.17 -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -# 19 F N 126.81 116.27 -# 32 Q N 123.80 112.00 -# 33 V N 126.37 113.05 -# 55 T N 128.17 109.58 -# 74 R N 126.22 114.95 -#100 F N 112.39 123.75 -#152 I N 114.89 126.64 -#159 K N 110.39 121.15 -#161 S N 105.33 116.09 -#175 F N 105.20 119.49 -#186 C N 129.18 118.53 -#197 T N 128.50 108.65 -#198 V N 128.79 113.06 -#203 T N 126.35 111.43 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -#198 V H 9.23 7.05 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A 0.34 0.44 -0.08 0.44 -0.01 -# -#bmr16838.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr16838.str file): -#HA CA CB CO N HN -#N/A +0.39 +0.39 -0.08 +0.44 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A +/-0.13 +/-0.21 +/-0.14 +/-0.35 +/-0.06 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A 0.950 0.992 0.649 0.514 0.477 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A 0.860 1.095 0.930 2.214 0.386 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Backbone 1H, 13C, and 15N chemical shift assignments of the extracellular domain of tissue factor -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Boettcher John M. . - 2 Clay Mary . . - 3 LaHood Benjamin J . - 4 Morrissey James H. . - 5 Rienstra Chad M. . - - stop_ - - _BMRB_accession_number 16838 - _BMRB_flat_file_name bmr16838.str - _Entry_type new - _Submission_date 2010-04-06 - _Accession_date 2010-04-06 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details 'extracellular domain of Tissue Factor' - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '13C chemical shifts' 543 - '1H chemical shifts' 204 - '15N chemical shifts' 204 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2010-06-15 original author . - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title 'Backbone (1)H, (13)C and (15)N resonance assignments of the extracellular domain of tissue factor.' - _Citation_status published - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID 20526825 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Boettcher John M. . - 2 Clay Mary C. . - 3 Lahood Benjamin J. . - 4 Morrissey James H. . - 5 Rienstra Chad M. . - - stop_ - - _Journal_abbreviation 'Biomol. NMR Assignments' - _Journal_name_full 'Biomolecular NMR assignments' - _Journal_volume . - _Journal_issue . - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first . - _Page_last . - _Year 2010 - _Details . - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name 'soluble tissue factor' - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - 'soluble tissue factor' $soluble_tissue_factor - - stop_ - - _System_molecular_weight . - _System_physical_state native - _System_oligomer_state ? - _System_paramagnetic no - _System_thiol_state . - _Database_query_date . - _Details . - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_soluble_tissue_factor - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common soluble_tissue_factor - _Molecular_mass . - _Mol_thiol_state 'all disulfide bound' - - loop_ - _Biological_function - - 'Tissue factor initiates the blood coagulation cascade upon forming a complex with factor VIIa' - - stop_ - - _Details . - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 229 - _Mol_residue_sequence -; -ATTNTVAAYNLTWKSTNFKT -ILEWEPKPVNQVYTVQISTK -SGDWKSKCFYTTDTECDLTD -EIVKDVKQTYLARVFSYPAG -NVESTGSAGEPLYENSPEFT -PYLETNLGQPTIQSFEQVGT -KVNVTVEDERTLVRRNNTFL -SLRDVFGKDLIYTLYYWKSS -SSGKKTAKTNTNEFLIDVDK -GENYCFSVQAVIPSRTVNRK -STDSPVECMGQEKGEFREGG -AAGHHHHHH -; - - loop_ - _Residue_seq_code - _Residue_author_seq_code - _Residue_label - - 1 2 ALA 2 3 THR 3 4 THR 4 5 ASN 5 6 THR - 6 7 VAL 7 8 ALA 8 9 ALA 9 10 TYR 10 11 ASN - 11 12 LEU 12 13 THR 13 14 TRP 14 15 LYS 15 16 SER - 16 17 THR 17 18 ASN 18 19 PHE 19 20 LYS 20 21 THR - 21 22 ILE 22 23 LEU 23 24 GLU 24 25 TRP 25 26 GLU - 26 27 PRO 27 28 LYS 28 29 PRO 29 30 VAL 30 31 ASN - 31 32 GLN 32 33 VAL 33 34 TYR 34 35 THR 35 36 VAL - 36 37 GLN 37 38 ILE 38 39 SER 39 40 THR 40 41 LYS - 41 42 SER 42 43 GLY 43 44 ASP 44 45 TRP 45 46 LYS - 46 47 SER 47 48 LYS 48 49 CYS 49 50 PHE 50 51 TYR - 51 52 THR 52 53 THR 53 54 ASP 54 55 THR 55 56 GLU - 56 57 CYS 57 58 ASP 58 59 LEU 59 60 THR 60 61 ASP - 61 62 GLU 62 63 ILE 63 64 VAL 64 65 LYS 65 66 ASP - 66 67 VAL 67 68 LYS 68 69 GLN 69 70 THR 70 71 TYR - 71 72 LEU 72 73 ALA 73 74 ARG 74 75 VAL 75 76 PHE - 76 77 SER 77 78 TYR 78 79 PRO 79 80 ALA 80 81 GLY - 81 82 ASN 82 83 VAL 83 84 GLU 84 85 SER 85 86 THR - 86 87 GLY 87 88 SER 88 89 ALA 89 90 GLY 90 91 GLU - 91 92 PRO 92 93 LEU 93 94 TYR 94 95 GLU 95 96 ASN - 96 97 SER 97 98 PRO 98 99 GLU 99 100 PHE 100 101 THR - 101 102 PRO 102 103 TYR 103 104 LEU 104 105 GLU 105 106 THR - 106 107 ASN 107 108 LEU 108 109 GLY 109 110 GLN 110 111 PRO - 111 112 THR 112 113 ILE 113 114 GLN 114 115 SER 115 116 PHE - 116 117 GLU 117 118 GLN 118 119 VAL 119 120 GLY 120 121 THR - 121 122 LYS 122 123 VAL 123 124 ASN 124 125 VAL 125 126 THR - 126 127 VAL 127 128 GLU 128 129 ASP 129 130 GLU 130 131 ARG - 131 132 THR 132 133 LEU 133 134 VAL 134 135 ARG 135 136 ARG - 136 137 ASN 137 138 ASN 138 139 THR 139 140 PHE 140 141 LEU - 141 142 SER 142 143 LEU 143 144 ARG 144 145 ASP 145 146 VAL - 146 147 PHE 147 148 GLY 148 149 LYS 149 150 ASP 150 151 LEU - 151 152 ILE 152 153 TYR 153 154 THR 154 155 LEU 155 156 TYR - 156 157 TYR 157 158 TRP 158 159 LYS 159 160 SER 160 161 SER - 161 162 SER 162 163 SER 163 164 GLY 164 165 LYS 165 166 LYS - 166 167 THR 167 168 ALA 168 169 LYS 169 170 THR 170 171 ASN - 171 172 THR 172 173 ASN 173 174 GLU 174 175 PHE 175 176 LEU - 176 177 ILE 177 178 ASP 178 179 VAL 179 180 ASP 180 181 LYS - 181 182 GLY 182 183 GLU 183 184 ASN 184 185 TYR 185 186 CYS - 186 187 PHE 187 188 SER 188 189 VAL 189 190 GLN 190 191 ALA - 191 192 VAL 192 193 ILE 193 194 PRO 194 195 SER 195 196 ARG - 196 197 THR 197 198 VAL 198 199 ASN 199 200 ARG 200 201 LYS - 201 202 SER 202 203 THR 203 204 ASP 204 205 SER 205 206 PRO - 206 207 VAL 207 208 GLU 208 209 CYS 209 210 MET 210 211 GLY - 211 212 GLN 212 213 GLU 213 214 LYS 214 215 GLY 215 216 GLU - 216 217 PHE 217 218 ARG 218 219 GLU 219 220 GLY 220 221 GLY - 221 222 ALA 222 223 ALA 223 224 GLY 224 225 HIS 225 226 HIS - 226 227 HIS 227 228 HIS 228 229 HIS 229 230 HIS - - stop_ - - _Sequence_homology_query_date 2010-06-19 - _Sequence_homology_query_revised_last_date 2010-06-19 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1AHW "A Complex Of Extracellular Domain Of Tissue Factor With An Inhibitory Fab (5g9)" 95.20 219 99.54 99.54 4.21e-124 - PDB 1BOY "Extracellular Region Of Human Tissue Factor" 95.20 219 99.54 99.54 4.21e-124 - PDB 1DAN "Complex Of Active Site Inhibited Human Blood Coagulation Factor Viia With Human Recombinant Soluble Tissue Factor" 52.84 121 100.00 100.00 7.50e-65 - PDB 1FAK "Human Tissue Factor Complexed With Coagulation Factor Viia Inhibited With A Bpti-Mutant" 89.96 206 100.00 100.00 3.29e-117 - PDB 1J9C "Crystal Structure Of Tissue Factor-Factor Viia Complex" 91.27 210 99.52 99.52 3.15e-118 - PDB 1JPS "Crystal Structure Of Tissue Factor In Complex With Humanized Fab D3h44" 95.20 219 99.54 99.54 4.21e-124 - PDB 1O5D "Dissecting And Designing Inhibitor Selectivity Determinants At The S1 Site Using An Artificial Ala190 Protease (Ala190 Upa)" 95.20 218 99.54 99.54 5.88e-124 - PDB 1TFH "Extracellular Domain Of Human Tissue Factor" 95.20 219 99.54 99.54 4.21e-124 - PDB 1UJ3 "Crystal Structure Of A Humanized Fab Fragment Of Anti- Tissue-Factor Antibody In Complex With Tissue Factor" 89.52 205 100.00 100.00 1.14e-116 - PDB 1W0Y "Tf7a_3771 Complex" 91.27 210 99.52 99.52 3.15e-118 - PDB 1W2K "Tf7a_4380 Complex" 91.27 210 99.52 99.52 3.15e-118 - PDB 1WQV "Human Factor Viia-Tissue Factor Complexed With Propylsulfonamide-D-Thr-Met-P-Aminobenzamidine" 94.76 218 99.54 99.54 1.70e-123 - PDB 1WSS "Human Factor Viia-Tissue Factor In Complex With Peprid Mimetic Inhibitor That Has Two Charge Groups In P2 And P4" 94.76 218 99.54 99.54 1.70e-123 - PDB 1WTG "Human Factor Viia-Tissue Factor Complexed With Ethylsulfonamide-D-Biphenylalanine-Gln-P-Aminobenzamidine" 94.76 218 99.54 99.54 1.70e-123 - PDB 1WUN "Human Factor Viia-Tissue Factor Complexed With Ethylsulfonamide-D-Trp-Gln-P-Aminobenzamidine" 94.76 218 99.54 99.54 1.70e-123 - PDB 1WV7 "Human Factor Viia-Tissue Factor Complexed With Ethylsulfonamide-D-5-Propoxy-Trp-Gln-P-Aminobenzamidine" 94.76 218 99.54 99.54 1.70e-123 - PDB 1Z6J "Crystal Structure Of A Ternary Complex Of Factor ViiaTISSUE FACTORPYRAZINONE INHIBITOR" 91.70 211 99.52 99.52 6.68e-119 - PDB 2A2Q "Complex Of Active-Site Inhibited Human Coagulation Factor Viia With Human Soluble Tissue Factor In The Presence Of Ca2+, Mg2+, Na+, And Zn2+" 89.52 205 100.00 100.00 1.14e-116 - PDB 2AEI "Crystal Structure Of A Ternary Complex Of Factor ViiaTISSUE FACTOR AND 2-[[6-[3-(Aminoiminomethyl)phenoxy]- 3,5-Difluro-4-[(1-Methyl-3-Phenylpropyl)amino]-2- Pyridinyl]oxy]-Benzoic Acid" 91.70 211 99.52 99.52 6.68e-119 - PDB 2AER "Crystal Structure Of Benzamidine-Factor ViiaSOLUBLE TISSUE Factor Complex" 89.52 206 100.00 100.00 9.72e-117 - PDB 2B7D "Factor Viia Inhibitors: Chemical Optimization, Preclinical Pharmacokinetics, Pharmacodynamics, And Efficacy In A Baboon Thrombosis Model" 95.20 218 99.54 99.54 5.88e-124 - PDB 2B8O "Crystal Structure Of Glu-Gly-Arg-Chloromethyl Ketone-Factor ViiaSOLUBLE TISSUE FACTOR COMPLEX" 89.52 205 100.00 100.00 1.14e-116 - PDB 2EC9 "Crystal Structure Analysis Of Human Factor Viia , Souluble Tissue Factor Complexed With Bcx-3607" 52.40 120 100.00 100.00 3.75e-64 - PDB 2F9B "Discovery Of Novel Heterocyclic Factor Viia Inhibitors" 95.20 218 99.54 99.54 5.88e-124 - PDB 2FIR "Crystal Structure Of Dfpr-ViiaSTF" 89.52 205 100.00 100.00 1.14e-116 - PDB 2FLB "Discovery Of A Novel Hydroxy Pyrazole Based Factor Ixa Inhibitor" 95.20 218 99.54 99.54 5.88e-124 - PDB 2FLR "Novel 5-Azaindole Factor Viia Inhibitors" 95.20 218 99.54 99.54 5.88e-124 - PDB 2PUQ "Crystal Structure Of Active Site Inhibited Coagulation Factor Viia In Complex With Soluble Tissue Factor" 89.08 204 100.00 100.00 9.49e-116 - PDB 2ZP0 "Human Factor Viia-Tissue Factor Complexed With Benzylsulfonamide-D-Ile-Gln-P-Aminobenzamidine" 94.76 218 99.54 99.54 1.70e-123 - PDB 2ZWL "Human Factor Viia-Tissue Factor Complexed With Highly Selective Peptide Inhibitor" 94.76 218 99.54 99.54 1.70e-123 - PDB 2ZZU "Human Factor Viia-Tissue Factor Complexed With Ethylsulfonamide-D-5-(3-Carboxybenzyloxy)-Trp-Gln-P- Aminobenzamidine" 94.76 218 99.54 99.54 1.70e-123 - PDB 3ELA "Crystal Structure Of Active Site Inhibited Coagulation Factor Viia Mutant In Complex With Soluble Tissue Factor" 90.83 209 99.52 99.52 2.20e-117 - DBJ BAG35522 "unnamed protein product [Homo sapiens]" 95.20 295 99.08 99.08 1.26e-123 - DBJ BAI46540 "coagulation factor III [synthetic construct]" 95.20 295 99.54 99.54 3.36e-124 - EMBL CAG46591 "F3 [Homo sapiens]" 95.20 295 99.54 99.54 3.36e-124 - GB AAA36734 "tissue factor precursor [Homo sapiens]" 95.20 295 99.54 99.54 3.36e-124 - GB AAA61150 "tissue factor versions 1 and 2 precursor [Homo sapiens]" 95.20 295 99.54 99.54 3.36e-124 - GB AAA61151 "tissue factor precursor [Homo sapiens]" 95.20 295 99.54 99.54 2.71e-124 - GB AAA61152 "tissue factor [Homo sapiens]" 95.20 295 99.54 99.54 3.36e-124 - GB AAH11029 "Coagulation factor III (thromboplastin, tissue factor) [Homo sapiens]" 95.20 295 99.54 99.54 3.36e-124 - REF NP_001171567 "tissue factor isoform 2 precursor [Homo sapiens]" 72.05 238 99.39 99.39 3.95e-91 - REF NP_001984 "tissue factor isoform 1 precursor [Homo sapiens]" 95.20 295 99.54 99.54 3.36e-124 - REF XP_001156332 "PREDICTED: coagulation factor III isoform 1 [Pan troglodytes]" 72.05 238 98.18 99.39 9.32e-91 - REF XP_001156450 "PREDICTED: coagulation factor III isoform 2 [Pan troglodytes]" 95.20 295 98.17 99.08 5.19e-123 - REF XP_513576 "PREDICTED: coagulation factor III isoform 3 [Pan troglodytes]" 71.62 201 98.17 99.39 4.78e-90 - SP P13726 "RecName: Full=Tissue factor; Short=TF; AltName: Full=Coagulation factor III; AltName: Full=Thromboplastin; AltName: CD_antigen=CD142; Flags: Precursor" 95.20 295 99.54 99.54 3.36e-124 - - stop_ - -save_ - - - ######################################## - # Molecular bond linkage definitions # - ######################################## - -save_crosslink_bonds - _Saveframe_category crosslink_bonds - - - loop_ - _Bond_order - _Bond_type - _Atom_one_mol_system_component_name - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_atom_name - _Atom_two_mol_system_component_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_atom_name - - single disulfide 'soluble tissue factor' 48 CYS SG 'soluble tissue factor' 56 CYS SG - single disulfide 'soluble tissue factor' 185 CYS SG 'soluble tissue factor' 208 CYS SG - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $soluble_tissue_factor Human 9606 Eukaryota Metazoa Homo sapiens - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $soluble_tissue_factor 'recombinant technology' . Escherichia coli . pJH677 - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details '1 mM protein sample in a 50 mM phosphate buffer, pH 6.5 and 50 mM NaCl' - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $soluble_tissue_factor 1 mM '[U-13C; U-15N; U-2H]' - 'sodium phosphate buffer' 50 mM 'natural abundance' - NaCl 50 mM 'natural abundance' - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_NMRPipe - _Saveframe_category software - - _Name NMRPipe - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . - - stop_ - - loop_ - _Task - - processing - - stop_ - - _Details . - -save_ - - -save_SPARKY - _Saveframe_category software - - _Name SPARKY - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - Goddard . . - - stop_ - - loop_ - _Task - - 'data analysis' - - stop_ - - _Details . - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model Unity - _Field_strength 750 - _Details . - -save_ - - -save_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model Unity - _Field_strength 600 - _Details . - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_2D_1H-15N_HSQC_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCACB_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCACB' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCO_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCO' - _Sample_label $sample_1 - -save_ - - -save_3D_HN(CO)CA_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HN(CO)CA' - _Sample_label $sample_1 - -save_ - - -save_3D_HN(CA)CO_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HN(CA)CO' - _Sample_label $sample_1 - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 308 . K - pH 6.5 . pH - pressure 1 . atm - 'ionic strength' 90 . mM - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 - DSS C 13 'methyl protons' ppm 0.00 n/a indirect . . . 0.251449530 - DSS N 15 'methyl protons' ppm 0.00 n/a indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# The values other than 1 are used for those atoms with different # -# chemical shifts that cannot be assigned to stereospecific atoms # -# or to specific residues or chains. # -# # -# Index Value Definition # -# # -# 1 Unique (including isolated methyl protons, # -# geminal atoms, and geminal methyl # -# groups with identical chemical shifts) # -# (e.g. ILE HD11, HD12, HD13 protons) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups (e.g. ASP HB2 and HB3 # -# protons, LEU CD1 and CD2 carbons, or # -# LEU HD11, HD12, HD13 and HD21, HD22, # -# HD23 methyl protons) # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. TYR HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. LYS HG and # -# HD protons or TRP HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # -# 6 Intermolecular ambiguities (e.g. ASP 31 CA # -# in monomer 1 and ASP 31 CA in monomer 2 # -# of an asymmetrical homodimer, duplex # -# DNA assignments, or other assignments # -# that may apply to atoms in one or more # -# molecule in the molecular assembly) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Experiment_label - - '2D 1H-15N HSQC' - '3D HNCACB' - '3D HNCO' - '3D HN(CO)CA' - '3D HN(CA)CO' - - stop_ - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name 'soluble tissue factor' - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 2 ALA CA C 53.36 0.2 1 - 2 3 THR H H 7.07 0.050 1 - 3 3 THR C C 173.18 0.2 1 - 4 3 THR CA C 62.46 0.2 1 - 5 3 THR N N 118.80 0.2 1 - 6 4 THR H H 9.40 0.050 1 - 7 4 THR C C 174.05 0.2 1 - 8 4 THR CA C 61.59 0.2 1 - 9 4 THR CB C 67.00 0.2 1 - 10 4 THR N N 125.99 0.2 1 - 11 5 ASN H H 8.48 0.050 1 - 12 5 ASN C C 174.77 0.2 1 - 13 5 ASN CA C 53.07 0.2 1 - 14 5 ASN CB C 39.13 0.2 1 - 15 5 ASN N N 121.28 0.2 1 - 16 6 THR H H 7.83 0.050 1 - 17 6 THR C C 173.47 0.2 1 - 18 6 THR CA C 61.21 0.2 1 - 19 6 THR CB C 70.46 0.2 1 - 20 6 THR N N 114.25 0.2 1 - 21 7 VAL H H 9.15 0.050 1 - 22 7 VAL C C 176.20 0.2 1 - 23 7 VAL CA C 60.62 0.2 1 - 24 7 VAL CB C 34.38 0.2 1 - 25 7 VAL N N 121.04 0.2 1 - 26 8 ALA H H 8.67 0.050 1 - 27 8 ALA C C 176.11 0.2 1 - 28 8 ALA CA C 51.94 0.2 1 - 30 8 ALA N N 130.25 0.2 1 - 31 9 ALA H H 8.70 0.050 1 - 32 9 ALA C C 175.54 0.2 1 - 33 9 ALA CA C 51.15 0.2 1 - 34 9 ALA N N 123.33 0.2 1 - 35 10 TYR H H 8.54 0.050 1 - 36 10 TYR C C 173.39 0.2 1 - 37 10 TYR CA C 55.62 0.2 1 - 38 10 TYR CB C 39.47 0.2 1 - 39 10 TYR N N 113.61 0.2 1 - 40 11 ASN H H 8.90 0.050 1 - 41 11 ASN C C 175.05 0.2 1 - 42 11 ASN CA C 53.46 0.2 1 - 43 11 ASN CB C 36.32 0.2 1 - 44 11 ASN N N 116.62 0.2 1 - 45 12 LEU H H 7.97 0.050 1 - 46 12 LEU C C 177.12 0.2 1 - 47 12 LEU CA C 57.73 0.2 1 - 48 12 LEU CB C 41.25 0.2 1 - 49 12 LEU N N 121.61 0.2 1 - 50 13 THR H H 9.22 0.050 1 - 51 13 THR C C 171.69 0.2 1 - 52 13 THR CA C 61.30 0.2 1 - 53 13 THR CB C 72.42 0.2 1 - 54 13 THR N N 119.25 0.2 1 - 55 14 TRP H H 8.59 0.050 1 - 56 14 TRP C C 175.48 0.2 1 - 57 14 TRP CA C 56.11 0.2 1 - 59 14 TRP N N 125.94 0.2 1 - 60 15 LYS H H 9.15 0.050 1 - 61 15 LYS C C 174.37 0.2 1 - 62 15 LYS CA C 55.71 0.2 1 - 64 16 SER C C 176.20 0.2 1 - 65 16 SER CA C 56.78 0.2 1 - 66 17 THR H H 8.21 0.050 1 - 67 17 THR C C 173.46 0.2 1 - 68 17 THR CA C 60.61 0.2 1 - 69 17 THR CB C 72.49 0.2 1 - 70 17 THR N N 114.52 0.2 1 - 71 18 ASN H H 8.77 0.050 1 - 72 18 ASN C C 175.05 0.2 1 - 73 18 ASN CA C 51.39 0.2 1 - 75 18 ASN N N 126.16 0.2 1 - 76 19 PHE H H 8.68 0.050 1 - 77 19 PHE C C 174.86 0.2 1 - 78 19 PHE CA C 61.40 0.2 1 - 79 19 PHE N N 126.81 0.2 1 - 80 20 LYS H H 8.18 0.050 1 - 81 20 LYS C C 176.48 0.2 1 - 82 20 LYS CA C 54.67 0.2 1 - 83 20 LYS N N 121.25 0.2 1 - 84 21 THR H H 9.06 0.050 1 - 87 21 THR N N 122.02 0.2 1 - 88 22 ILE H H 8.73 0.050 1 - 90 23 LEU C C 176.65 0.2 1 - 91 23 LEU CA C 53.84 0.2 1 - 92 24 GLU H H 9.01 0.050 1 - 93 24 GLU C C 174.45 0.2 1 - 94 24 GLU CA C 54.43 0.2 1 - 95 24 GLU CB C 32.88 0.2 1 - 96 24 GLU N N 121.49 0.2 1 - 97 25 TRP H H 7.42 0.050 1 - 98 25 TRP C C 171.84 0.2 1 - 99 25 TRP CA C 56.97 0.2 1 - 100 25 TRP CB C 30.37 0.2 1 - 101 25 TRP N N 117.37 0.2 1 - 102 26 GLU H H 8.13 0.050 1 - 103 26 GLU C C 172.07 0.2 1 - 104 26 GLU CA C 53.56 0.2 1 - 107 27 PRO C C 175.32 0.2 1 - 109 28 LYS H H 8.07 0.050 1 - 110 28 LYS C C 176.99 0.2 1 - 112 29 PRO C C 177.47 0.2 1 - 113 29 PRO CA C 63.63 0.2 1 - 114 29 PRO CB C 30.96 0.2 1 - 115 30 VAL H H 8.53 0.050 1 - 116 30 VAL C C 176.55 0.2 1 - 117 30 VAL CA C 62.72 0.2 1 - 118 30 VAL CB C 32.35 0.2 1 - 119 30 VAL N N 127.01 0.2 1 - 120 31 ASN H H 8.09 0.050 1 - 121 31 ASN C C 175.17 0.2 1 - 122 31 ASN CA C 54.33 0.2 1 - 124 31 ASN N N 122.50 0.2 1 - 125 32 GLN H H 9.18 0.050 1 - 126 32 GLN C C 174.30 0.2 1 - 127 32 GLN CA C 58.07 0.2 1 - 128 32 GLN N N 123.80 0.2 1 - 129 33 VAL H H 8.25 0.050 1 - 130 33 VAL C C 174.17 0.2 1 - 131 33 VAL CA C 58.27 0.2 1 - 132 33 VAL CB C 35.21 0.2 1 - 133 33 VAL N N 126.37 0.2 1 - 134 34 TYR H H 8.36 0.050 1 - 135 34 TYR C C 175.55 0.2 1 - 136 34 TYR CA C 57.67 0.2 1 - 138 34 TYR N N 117.42 0.2 1 - 139 35 THR H H 9.55 0.050 1 - 140 35 THR C C 172.05 0.2 1 - 141 35 THR CA C 61.10 0.2 1 - 142 35 THR N N 117.80 0.2 1 - 143 36 VAL H H 8.73 0.050 1 - 144 36 VAL C C 175.01 0.2 1 - 145 36 VAL CA C 60.83 0.2 1 - 147 36 VAL N N 126.72 0.2 1 - 148 37 GLN H H 8.59 0.050 1 - 149 37 GLN C C 174.86 0.2 1 - 150 37 GLN CA C 55.51 0.2 1 - 151 37 GLN N N 122.70 0.2 1 - 152 38 ILE H H 9.06 0.050 1 - 153 38 ILE C C 172.04 0.2 1 - 154 38 ILE CA C 58.48 0.2 1 - 155 38 ILE N N 112.70 0.2 1 - 156 39 SER H H 9.15 0.050 1 - 157 39 SER C C 173.78 0.2 1 - 158 39 SER CA C 57.24 0.2 1 - 159 39 SER CB C 65.84 0.2 1 - 160 39 SER N N 121.41 0.2 1 - 161 40 THR H H 8.00 0.050 1 - 162 40 THR C C 176.37 0.2 1 - 163 40 THR CA C 60.64 0.2 1 - 164 40 THR CB C 70.35 0.2 1 - 165 40 THR N N 110.38 0.2 1 - 166 41 LYS H H 8.15 0.050 1 - 167 41 LYS C C 177.07 0.2 1 - 168 41 LYS CA C 58.99 0.2 1 - 170 41 LYS N N 120.09 0.2 1 - 171 42 SER H H 7.96 0.050 1 - 172 42 SER C C 174.45 0.2 1 - 173 42 SER CA C 58.71 0.2 1 - 174 42 SER N N 113.40 0.2 1 - 175 43 GLY H H 7.77 0.050 1 - 176 43 GLY C C 173.02 0.2 1 - 177 43 GLY CA C 44.58 0.2 1 - 178 43 GLY N N 111.09 0.2 1 - 179 44 ASP H H 8.05 0.050 1 - 180 44 ASP C C 175.50 0.2 1 - 181 44 ASP CA C 53.01 0.2 1 - 182 44 ASP CB C 41.47 0.2 1 - 183 44 ASP N N 119.28 0.2 1 - 184 45 TRP H H 8.06 0.050 1 - 185 45 TRP C C 176.77 0.2 1 - 186 45 TRP CA C 57.49 0.2 1 - 187 45 TRP CB C 30.88 0.2 1 - 188 45 TRP N N 121.04 0.2 1 - 189 46 LYS H H 9.23 0.050 1 - 190 46 LYS C C 176.69 0.2 1 - 191 46 LYS CA C 54.72 0.2 1 - 192 46 LYS CB C 34.66 0.2 1 - 193 46 LYS N N 123.53 0.2 1 - 194 47 SER H H 8.93 0.050 1 - 195 47 SER C C 175.41 0.2 1 - 196 47 SER CA C 61.84 0.2 1 - 198 47 SER N N 120.75 0.2 1 - 199 48 LYS H H 8.56 0.050 1 - 200 48 LYS C C 176.03 0.2 1 - 202 48 LYS N N 128.30 0.2 1 - 203 49 CYS H H 8.79 0.050 1 - 205 49 CYS N N 122.72 0.2 1 - 206 50 PHE H H 8.72 0.050 1 - 207 50 PHE N N 129.61 0.2 1 - 208 51 TYR H H 8.59 0.050 1 - 209 51 TYR C C 174.28 0.2 1 - 210 51 TYR CA C 58.07 0.2 1 - 212 51 TYR N N 121.50 0.2 1 - 213 52 THR H H 9.54 0.050 1 - 214 52 THR C C 174.22 0.2 1 - 215 52 THR CA C 60.22 0.2 1 - 216 52 THR N N 114.25 0.2 1 - 217 53 THR H H 8.25 0.050 1 - 218 53 THR C C 174.36 0.2 1 - 219 53 THR CA C 61.72 0.2 1 - 221 53 THR N N 114.93 0.2 1 - 222 54 ASP H H 9.97 0.050 1 - 223 54 ASP C C 174.34 0.2 1 - 224 54 ASP CA C 56.41 0.2 1 - 225 54 ASP N N 128.58 0.2 1 - 226 55 THR H H 8.79 0.050 1 - 227 55 THR C C 171.65 0.2 1 - 228 55 THR CA C 58.61 0.2 1 - 229 55 THR CB C 68.76 0.2 1 - 230 55 THR N N 128.17 0.2 1 - 231 56 GLU H H 6.14 0.050 1 - 232 56 GLU C C 175.45 0.2 1 - 233 56 GLU CA C 53.60 0.2 1 - 234 56 GLU CB C 33.08 0.2 1 - 235 56 GLU N N 112.98 0.2 1 - 236 57 CYS H H 8.90 0.050 1 - 237 57 CYS C C 172.55 0.2 1 - 238 57 CYS CA C 54.56 0.2 1 - 239 57 CYS CB C 44.07 0.2 1 - 240 57 CYS N N 117.61 0.2 1 - 241 58 ASP H H 9.17 0.050 1 - 245 58 ASP N N 130.71 0.2 1 - 246 59 LEU H H 8.63 0.050 1 - 247 59 LEU N N 122.84 0.2 1 - 248 60 THR H H 7.39 0.050 1 - 249 60 THR C C 174.31 0.2 1 - 250 60 THR CA C 68.68 0.2 1 - 251 60 THR N N 121.96 0.2 1 - 252 61 ASP H H 8.71 0.050 1 - 253 61 ASP C C 177.06 0.2 1 - 254 61 ASP CA C 56.89 0.2 1 - 256 61 ASP N N 115.85 0.2 1 - 257 62 GLU H H 7.43 0.050 1 - 258 62 GLU C C 177.93 0.2 1 - 260 62 GLU N N 115.95 0.2 1 - 261 63 ILE H H 8.07 0.050 1 - 262 63 ILE C C 178.15 0.2 1 - 263 63 ILE N N 108.18 0.2 1 - 264 64 VAL H H 8.14 0.050 1 - 265 64 VAL C C 177.74 0.2 1 - 266 64 VAL CA C 63.12 0.2 1 - 267 64 VAL N N 107.58 0.2 1 - 268 65 LYS H H 7.39 0.050 1 - 269 65 LYS C C 178.25 0.2 1 - 270 65 LYS CA C 59.19 0.2 1 - 271 65 LYS N N 122.38 0.2 1 - 272 66 ASP H H 6.78 0.050 1 - 273 66 ASP C C 178.50 0.2 1 - 274 66 ASP CA C 54.78 0.2 1 - 277 67 VAL C C 175.27 0.2 1 - 278 67 VAL CA C 63.52 0.2 1 - 279 68 LYS H H 8.21 0.050 1 - 280 68 LYS C C 176.55 0.2 1 - 281 68 LYS CA C 56.57 0.2 1 - 282 68 LYS CB C 31.66 0.2 1 - 283 68 LYS N N 118.75 0.2 1 - 284 69 GLN H H 6.80 0.050 1 - 285 69 GLN C C 172.04 0.2 1 - 286 69 GLN CA C 54.99 0.2 1 - 287 69 GLN CB C 29.22 0.2 1 - 288 69 GLN N N 120.00 0.2 1 - 289 70 THR H H 7.85 0.050 1 - 290 70 THR C C 173.29 0.2 1 - 291 70 THR CA C 62.23 0.2 1 - 293 70 THR N N 115.39 0.2 1 - 294 71 TYR H H 9.06 0.050 1 - 295 71 TYR C C 173.97 0.2 1 - 296 71 TYR CA C 57.58 0.2 1 - 297 71 TYR N N 127.12 0.2 1 - 298 72 LEU H H 8.77 0.050 1 - 299 72 LEU C C 173.98 0.2 1 - 300 72 LEU CA C 54.60 0.2 1 - 302 72 LEU N N 119.95 0.2 1 - 303 73 ALA H H 8.78 0.050 1 - 304 73 ALA C C 174.52 0.2 1 - 305 73 ALA CA C 50.21 0.2 1 - 306 73 ALA N N 122.62 0.2 1 - 307 74 ARG H H 8.93 0.050 1 - 308 74 ARG C C 174.61 0.2 1 - 309 74 ARG CA C 54.64 0.2 1 - 310 74 ARG N N 126.22 0.2 1 - 311 75 VAL H H 8.11 0.050 1 - 312 75 VAL C C 174.18 0.2 1 - 313 75 VAL CA C 59.06 0.2 1 - 314 75 VAL N N 116.02 0.2 1 - 315 76 PHE H H 9.26 0.050 1 - 320 79 PRO C C 175.96 0.2 1 - 321 79 PRO CA C 62.75 0.2 1 - 322 80 ALA H H 7.63 0.050 1 - 323 80 ALA C C 177.65 0.2 1 - 324 80 ALA CA C 52.07 0.2 1 - 326 80 ALA N N 123.47 0.2 1 - 327 81 GLY H H 8.31 0.050 1 - 328 81 GLY C C 174.23 0.2 1 - 329 81 GLY CA C 45.29 0.2 1 - 330 81 GLY N N 107.58 0.2 1 - 331 82 ASN H H 8.15 0.050 1 - 332 82 ASN C C 175.06 0.2 1 - 333 82 ASN CA C 53.31 0.2 1 - 334 82 ASN CB C 38.51 0.2 1 - 335 82 ASN N N 119.27 0.2 1 - 336 83 VAL H H 7.91 0.050 1 - 337 83 VAL C C 176.16 0.2 1 - 338 83 VAL CA C 62.48 0.2 1 - 339 83 VAL CB C 32.17 0.2 1 - 340 83 VAL N N 119.55 0.2 1 - 341 84 GLU H H 8.35 0.050 1 - 342 84 GLU C C 176.65 0.2 1 - 343 84 GLU CA C 56.89 0.2 1 - 344 84 GLU CB C 29.56 0.2 1 - 345 84 GLU N N 123.02 0.2 1 - 346 85 SER H H 8.20 0.050 1 - 347 85 SER C C 174.91 0.2 1 - 348 85 SER CA C 58.49 0.2 1 - 349 85 SER CB C 63.43 0.2 1 - 350 85 SER N N 116.31 0.2 1 - 351 86 THR H H 8.09 0.050 1 - 352 86 THR C C 174.54 0.2 1 - 353 86 THR CA C 62.00 0.2 1 - 355 86 THR N N 115.16 0.2 1 - 356 87 GLY H H 8.31 0.050 1 - 358 87 GLY CA C 45.57 0.2 1 - 359 87 GLY N N 111.13 0.2 1 - 360 88 SER H H 8.14 0.050 1 - 361 88 SER CA C 58.24 0.2 1 - 362 88 SER N N 116.15 0.2 1 - 363 89 ALA H H 8.31 0.050 1 - 364 89 ALA C C 177.90 0.2 1 - 365 89 ALA CA C 52.57 0.2 1 - 366 89 ALA N N 126.10 0.2 1 - 367 90 GLY H H 8.13 0.050 1 - 368 90 GLY C C 173.84 0.2 1 - 369 90 GLY CA C 44.80 0.2 1 - 370 90 GLY N N 107.85 0.2 1 - 371 91 GLU H H 8.23 0.050 1 - 372 91 GLU C C 174.37 0.2 1 - 373 91 GLU CA C 54.30 0.2 1 - 374 91 GLU CB C 29.36 0.2 1 - 376 92 PRO C C 176.97 0.2 1 - 377 92 PRO CA C 62.63 0.2 1 - 379 93 LEU H H 8.40 0.050 1 - 380 93 LEU C C 175.23 0.2 1 - 381 93 LEU CA C 54.26 0.2 1 - 382 93 LEU N N 126.78 0.2 1 - 383 94 TYR H H 7.58 0.050 1 - 384 94 TYR C C 173.09 0.2 1 - 385 94 TYR CA C 55.49 0.2 1 - 387 94 TYR N N 115.79 0.2 1 - 388 95 GLU H H 7.63 0.050 1 - 389 95 GLU C C 174.34 0.2 1 - 390 95 GLU CA C 53.63 0.2 1 - 391 95 GLU N N 118.63 0.2 1 - 392 96 ASN H H 9.30 0.050 1 - 393 96 ASN C C 175.46 0.2 1 - 394 96 ASN CA C 52.68 0.2 1 - 395 96 ASN CB C 40.98 0.2 1 - 396 96 ASN N N 123.54 0.2 1 - 397 97 SER H H 9.21 0.050 1 - 398 97 SER C C 171.25 0.2 1 - 399 97 SER CA C 57.95 0.2 1 - 402 98 PRO C C 179.25 0.2 1 - 403 98 PRO CA C 63.10 0.2 1 - 404 99 GLU H H 9.10 0.050 1 - 408 99 GLU N N 127.10 0.2 1 - 409 100 PHE H H 8.68 0.050 1 - 410 100 PHE N N 112.39 0.2 1 - 411 101 THR H H 8.18 0.050 1 - 412 101 THR C C 170.51 0.2 1 - 413 101 THR CA C 61.49 0.2 1 - 416 102 PRO C C 177.72 0.2 1 - 417 102 PRO CA C 65.58 0.2 1 - 418 103 TYR H H 8.81 0.050 1 - 419 103 TYR C C 175.97 0.2 1 - 420 103 TYR CA C 62.93 0.2 1 - 421 103 TYR N N 113.93 0.2 1 - 422 104 LEU H H 6.59 0.050 1 - 423 104 LEU C C 176.92 0.2 1 - 424 104 LEU CA C 55.16 0.2 1 - 426 104 LEU N N 113.01 0.2 1 - 427 105 GLU H H 7.15 0.050 1 - 428 105 GLU C C 177.59 0.2 1 - 429 105 GLU CA C 56.78 0.2 1 - 430 105 GLU N N 112.40 0.2 1 - 431 106 THR H H 8.46 0.050 1 - 432 106 THR C C 173.13 0.2 1 - 433 106 THR CA C 64.51 0.2 1 - 434 106 THR CB C 68.68 0.2 1 - 435 106 THR N N 116.71 0.2 1 - 436 107 ASN H H 8.71 0.050 1 - 437 107 ASN C C 174.53 0.2 1 - 438 107 ASN CA C 54.72 0.2 1 - 439 107 ASN CB C 38.23 0.2 1 - 440 107 ASN N N 127.70 0.2 1 - 441 108 LEU H H 8.77 0.050 1 - 442 108 LEU C C 177.42 0.2 1 - 443 108 LEU CA C 53.70 0.2 1 - 445 108 LEU N N 123.26 0.2 1 - 446 109 GLY H H 8.66 0.050 1 - 447 109 GLY C C 172.90 0.2 1 - 448 109 GLY CA C 44.51 0.2 1 - 449 109 GLY N N 110.95 0.2 1 - 450 110 GLN H H 8.16 0.050 1 - 451 110 GLN C C 174.22 0.2 1 - 452 110 GLN CA C 54.57 0.2 1 - 455 111 PRO C C 174.34 0.2 1 - 456 111 PRO CA C 62.46 0.2 1 - 457 112 THR H H 8.36 0.050 1 - 458 112 THR C C 173.90 0.2 1 - 459 112 THR CA C 61.84 0.2 1 - 460 112 THR CB C 71.89 0.2 1 - 461 112 THR N N 112.15 0.2 1 - 462 113 ILE H H 9.06 0.050 1 - 463 113 ILE C C 174.67 0.2 1 - 464 113 ILE CA C 62.97 0.2 1 - 466 113 ILE N N 126.35 0.2 1 - 467 114 GLN H H 9.16 0.050 1 - 468 114 GLN C C 175.45 0.2 1 - 469 114 GLN CA C 57.73 0.2 1 - 470 114 GLN N N 131.83 0.2 1 - 471 115 SER H H 7.61 0.050 1 - 472 115 SER C C 171.41 0.2 1 - 473 115 SER CA C 57.49 0.2 1 - 474 115 SER CB C 64.87 0.2 1 - 475 115 SER N N 109.07 0.2 1 - 476 116 PHE H H 7.82 0.050 1 - 477 116 PHE C C 173.92 0.2 1 - 478 116 PHE CA C 55.84 0.2 1 - 480 116 PHE N N 116.25 0.2 1 - 481 117 GLU H H 8.52 0.050 1 - 482 117 GLU C C 174.04 0.2 1 - 483 117 GLU CA C 55.24 0.2 1 - 484 117 GLU N N 120.08 0.2 1 - 485 118 GLN H H 9.02 0.050 1 - 486 118 GLN C C 174.83 0.2 1 - 487 118 GLN CA C 55.39 0.2 1 - 488 118 GLN CB C 29.26 0.2 1 - 489 118 GLN N N 126.42 0.2 1 - 490 119 VAL H H 8.79 0.050 1 - 492 119 VAL CA C 61.01 0.2 1 - 494 119 VAL N N 128.76 0.2 1 - 495 120 GLY H H 8.98 0.050 1 - 496 120 GLY CA C 47.17 0.2 1 - 498 121 THR C C 172.79 0.2 1 - 499 121 THR CA C 61.52 0.2 1 - 500 122 LYS H H 7.79 0.050 1 - 501 122 LYS C C 175.92 0.2 1 - 502 122 LYS CA C 54.29 0.2 1 - 503 122 LYS CB C 35.35 0.2 1 - 504 122 LYS N N 120.30 0.2 1 - 505 123 VAL H H 8.86 0.050 1 - 506 123 VAL C C 171.62 0.2 1 - 507 123 VAL CA C 60.96 0.2 1 - 509 123 VAL N N 121.16 0.2 1 - 510 124 ASN H H 9.03 0.050 1 - 511 124 ASN C C 174.75 0.2 1 - 512 124 ASN CA C 54.00 0.2 1 - 513 124 ASN N N 128.92 0.2 1 - 514 125 VAL H H 9.48 0.050 1 - 515 125 VAL C C 174.98 0.2 1 - 516 125 VAL CA C 61.62 0.2 1 - 517 125 VAL N N 125.93 0.2 1 - 518 126 THR H H 8.79 0.050 1 - 519 126 THR C C 173.58 0.2 1 - 520 126 THR CA C 61.52 0.2 1 - 521 126 THR CB C 70.64 0.2 1 - 522 126 THR N N 121.88 0.2 1 - 523 127 VAL H H 9.13 0.050 1 - 524 127 VAL C C 175.36 0.2 1 - 525 127 VAL CA C 61.64 0.2 1 - 528 128 GLU C C 176.10 0.2 1 - 529 128 GLU CA C 57.21 0.2 1 - 530 129 ASP H H 8.84 0.050 1 - 531 129 ASP C C 175.09 0.2 1 - 532 129 ASP CA C 53.33 0.2 1 - 533 129 ASP CB C 39.93 0.2 1 - 534 129 ASP N N 128.36 0.2 1 - 535 130 GLU H H 7.61 0.050 1 - 536 130 GLU C C 175.08 0.2 1 - 537 130 GLU CA C 56.17 0.2 1 - 538 130 GLU CB C 31.00 0.2 1 - 539 130 GLU N N 124.73 0.2 1 - 540 131 ARG H H 8.56 0.050 1 - 541 131 ARG C C 176.99 0.2 1 - 542 131 ARG CA C 56.12 0.2 1 - 544 131 ARG N N 120.72 0.2 1 - 545 132 THR H H 8.52 0.050 1 - 546 132 THR C C 173.35 0.2 1 - 547 132 THR CA C 60.54 0.2 1 - 548 132 THR N N 115.78 0.2 1 - 549 133 LEU H H 8.12 0.050 1 - 550 133 LEU C C 176.79 0.2 1 - 551 133 LEU CA C 54.37 0.2 1 - 552 133 LEU CB C 41.05 0.2 1 - 553 133 LEU N N 116.60 0.2 1 - 554 134 VAL H H 8.43 0.050 1 - 555 134 VAL C C 174.12 0.2 1 - 556 134 VAL CA C 63.88 0.2 1 - 557 134 VAL CB C 30.32 0.2 1 - 558 134 VAL N N 121.02 0.2 1 - 559 135 ARG H H 7.60 0.050 1 - 560 135 ARG C C 176.35 0.2 1 - 561 135 ARG CA C 54.50 0.2 1 - 562 135 ARG CB C 33.24 0.2 1 - 563 135 ARG N N 126.79 0.2 1 - 564 136 ARG H H 8.43 0.050 1 - 569 138 ASN H H 8.87 0.050 1 - 570 138 ASN C C 173.68 0.2 1 - 571 138 ASN CA C 54.13 0.2 1 - 572 138 ASN N N 117.47 0.2 1 - 573 139 THR H H 7.67 0.050 1 - 574 139 THR C C 172.61 0.2 1 - 575 139 THR CA C 60.94 0.2 1 - 576 139 THR CB C 71.17 0.2 1 - 577 139 THR N N 114.78 0.2 1 - 578 140 PHE H H 8.49 0.050 1 - 579 140 PHE C C 175.97 0.2 1 - 580 140 PHE CA C 58.61 0.2 1 - 581 140 PHE CB C 39.13 0.2 1 - 582 140 PHE N N 122.81 0.2 1 - 583 141 LEU H H 8.88 0.050 1 - 584 141 LEU C C 178.17 0.2 1 - 585 141 LEU CA C 54.04 0.2 1 - 586 141 LEU CB C 42.12 0.2 1 - 587 141 LEU N N 123.74 0.2 1 - 588 142 SER H H 10.03 0.050 1 - 589 142 SER C C 174.68 0.2 1 - 590 142 SER CA C 57.07 0.2 1 - 591 142 SER CB C 64.95 0.2 1 - 592 142 SER N N 123.05 0.2 1 - 593 143 LEU H H 8.19 0.050 1 - 594 143 LEU C C 174.81 0.2 1 - 595 143 LEU CA C 57.19 0.2 1 - 597 143 LEU N N 116.50 0.2 1 - 598 144 ARG H H 8.61 0.050 1 - 599 144 ARG C C 179.63 0.2 1 - 600 144 ARG CA C 58.70 0.2 1 - 601 144 ARG N N 121.42 0.2 1 - 602 145 ASP H H 8.11 0.050 1 - 603 145 ASP C C 178.24 0.2 1 - 604 145 ASP CA C 57.40 0.2 1 - 605 145 ASP CB C 41.11 0.2 1 - 606 145 ASP N N 121.66 0.2 1 - 607 146 VAL H H 7.91 0.050 1 - 608 146 VAL C C 177.39 0.2 1 - 609 146 VAL CA C 65.91 0.2 1 - 611 146 VAL N N 118.60 0.2 1 - 612 147 PHE H H 8.40 0.050 1 - 613 147 PHE C C 177.48 0.2 1 - 614 147 PHE CA C 60.14 0.2 1 - 615 147 PHE N N 115.16 0.2 1 - 616 148 GLY H H 8.57 0.050 1 - 617 148 GLY C C 176.25 0.2 1 - 618 148 GLY CA C 47.08 0.2 1 - 619 148 GLY N N 110.73 0.2 1 - 620 149 LYS H H 8.66 0.050 1 - 621 149 LYS C C 176.79 0.2 1 - 622 149 LYS CA C 57.14 0.2 1 - 623 149 LYS CB C 31.47 0.2 1 - 624 149 LYS N N 124.43 0.2 1 - 625 150 ASP H H 8.30 0.050 1 - 626 150 ASP C C 174.89 0.2 1 - 627 150 ASP CA C 55.77 0.2 1 - 628 150 ASP CB C 39.80 0.2 1 - 629 150 ASP N N 119.25 0.2 1 - 630 151 LEU H H 6.94 0.050 1 - 631 151 LEU C C 174.78 0.2 1 - 632 151 LEU CA C 54.32 0.2 1 - 634 151 LEU N N 119.16 0.2 1 - 635 152 ILE H H 7.52 0.050 1 - 636 152 ILE C C 172.51 0.2 1 - 637 152 ILE CA C 57.43 0.2 1 - 638 152 ILE N N 114.89 0.2 1 - 639 153 TYR H H 8.60 0.050 1 - 642 153 TYR N N 112.76 0.2 1 - 643 154 THR H H 8.39 0.050 1 - 645 155 LEU C C 174.21 0.2 1 - 646 155 LEU CA C 54.81 0.2 1 - 647 156 TYR H H 9.08 0.050 1 - 648 156 TYR C C 174.16 0.2 1 - 649 156 TYR CA C 56.01 0.2 1 - 650 156 TYR CB C 42.50 0.2 1 - 651 156 TYR N N 119.78 0.2 1 - 652 157 TYR H H 8.40 0.050 1 - 653 157 TYR C C 176.02 0.2 1 - 654 157 TYR CA C 54.73 0.2 1 - 656 157 TYR N N 124.72 0.2 1 - 657 158 TRP H H 8.15 0.050 1 - 658 158 TRP C C 174.37 0.2 1 - 659 158 TRP CA C 58.79 0.2 1 - 660 158 TRP N N 122.34 0.2 1 - 661 159 LYS H H 7.45 0.050 1 - 662 159 LYS C C 177.42 0.2 1 - 663 159 LYS CA C 53.95 0.2 1 - 664 159 LYS N N 110.39 0.2 1 - 665 160 SER H H 9.01 0.050 1 - 666 160 SER C C 174.58 0.2 1 - 667 160 SER CA C 58.12 0.2 1 - 668 160 SER CB C 66.92 0.2 1 - 669 160 SER N N 118.81 0.2 1 - 670 161 SER H H 7.65 0.050 1 - 672 161 SER CA C 58.36 0.2 1 - 674 161 SER N N 105.33 0.2 1 - 675 162 SER H H 8.62 0.050 1 - 676 162 SER CA C 55.52 0.2 1 - 678 163 SER C C 174.42 0.2 1 - 679 163 SER CA C 58.04 0.2 1 - 681 164 GLY H H 8.30 0.050 1 - 682 164 GLY C C 173.91 0.2 1 - 683 164 GLY CA C 45.42 0.2 1 - 684 164 GLY N N 111.11 0.2 1 - 685 165 LYS H H 8.20 0.050 1 - 686 165 LYS C C 176.05 0.2 1 - 687 165 LYS CA C 56.29 0.2 1 - 688 165 LYS N N 120.88 0.2 1 - 689 166 LYS H H 8.70 0.050 1 - 690 166 LYS C C 174.82 0.2 1 - 691 166 LYS CA C 55.15 0.2 1 - 692 166 LYS CB C 33.66 0.2 1 - 693 166 LYS N N 124.80 0.2 1 - 694 167 THR H H 7.91 0.050 1 - 695 167 THR C C 174.68 0.2 1 - 696 167 THR CA C 59.46 0.2 1 - 697 167 THR CB C 72.67 0.2 1 - 698 167 THR N N 108.65 0.2 1 - 699 168 ALA H H 9.03 0.050 1 - 700 168 ALA C C 174.96 0.2 1 - 701 168 ALA CA C 51.24 0.2 1 - 702 168 ALA CB C 22.95 0.2 1 - 703 168 ALA N N 125.88 0.2 1 - 704 169 LYS H H 8.76 0.050 1 - 705 169 LYS C C 175.83 0.2 1 - 706 169 LYS CA C 55.47 0.2 1 - 707 169 LYS CB C 36.30 0.2 1 - 708 169 LYS N N 119.20 0.2 1 - 709 170 THR H H 8.82 0.050 1 - 710 170 THR C C 170.64 0.2 1 - 711 170 THR CA C 59.28 0.2 1 - 713 170 THR N N 115.21 0.2 1 - 714 171 ASN H H 8.39 0.050 1 - 715 171 ASN C C 175.41 0.2 1 - 716 171 ASN CA C 52.82 0.2 1 - 717 171 ASN N N 122.86 0.2 1 - 718 172 THR H H 8.54 0.050 1 - 719 172 THR C C 172.08 0.2 1 - 720 172 THR CA C 60.20 0.2 1 - 721 172 THR CB C 68.69 0.2 1 - 722 172 THR N N 114.18 0.2 1 - 723 173 ASN H H 8.24 0.050 1 - 724 173 ASN C C 173.21 0.2 1 - 725 173 ASN CA C 52.29 0.2 1 - 726 173 ASN CB C 37.70 0.2 1 - 727 173 ASN N N 117.71 0.2 1 - 728 174 GLU H H 7.87 0.050 1 - 729 174 GLU C C 174.02 0.2 1 - 732 174 GLU N N 116.98 0.2 1 - 733 175 PHE H H 7.99 0.050 1 - 734 175 PHE C C 175.25 0.2 1 - 736 176 LEU C C 176.07 0.2 1 - 737 176 LEU CA C 54.45 0.2 1 - 738 177 ILE H H 8.68 0.050 1 - 739 177 ILE C C 174.16 0.2 1 - 740 177 ILE CA C 58.72 0.2 1 - 741 177 ILE N N 121.36 0.2 1 - 742 178 ASP H H 8.15 0.050 1 - 743 178 ASP C C 175.60 0.2 1 - 744 178 ASP CA C 54.50 0.2 1 - 745 178 ASP CB C 42.18 0.2 1 - 746 178 ASP N N 122.33 0.2 1 - 747 179 VAL H H 8.30 0.050 1 - 748 179 VAL C C 174.95 0.2 1 - 749 179 VAL CA C 59.59 0.2 1 - 750 179 VAL CB C 34.84 0.2 1 - 751 179 VAL N N 115.82 0.2 1 - 752 180 ASP H H 8.13 0.050 1 - 753 180 ASP C C 176.43 0.2 1 - 754 180 ASP CA C 54.16 0.2 1 - 755 180 ASP CB C 41.18 0.2 1 - 756 180 ASP N N 121.68 0.2 1 - 757 181 LYS H H 8.50 0.050 1 - 758 181 LYS C C 177.56 0.2 1 - 759 181 LYS CA C 57.60 0.2 1 - 761 181 LYS N N 123.38 0.2 1 - 762 182 GLY H H 8.76 0.050 1 - 763 182 GLY C C 173.68 0.2 1 - 764 182 GLY CA C 45.77 0.2 1 - 765 182 GLY N N 112.27 0.2 1 - 766 183 GLU H H 7.34 0.050 1 - 767 183 GLU C C 174.89 0.2 1 - 768 183 GLU CA C 54.97 0.2 1 - 769 183 GLU CB C 31.62 0.2 1 - 770 183 GLU N N 118.33 0.2 1 - 771 184 ASN H H 8.65 0.050 1 - 772 184 ASN C C 174.15 0.2 1 - 773 184 ASN CA C 52.98 0.2 1 - 774 184 ASN CB C 39.42 0.2 1 - 775 184 ASN N N 120.43 0.2 1 - 776 185 TYR H H 7.89 0.050 1 - 777 185 TYR C C 174.32 0.2 1 - 778 185 TYR CA C 57.04 0.2 1 - 780 185 TYR N N 123.04 0.2 1 - 781 186 CYS H H 9.54 0.050 1 - 782 186 CYS C C 175.86 0.2 1 - 783 186 CYS CA C 56.20 0.2 1 - 784 186 CYS N N 129.18 0.2 1 - 785 187 PHE H H 9.30 0.050 1 - 786 187 PHE C C 175.57 0.2 1 - 787 187 PHE CA C 56.36 0.2 1 - 788 187 PHE N N 127.16 0.2 1 - 789 188 SER H H 8.38 0.050 1 - 790 188 SER C C 172.10 0.2 1 - 791 188 SER CA C 58.55 0.2 1 - 792 188 SER CB C 65.08 0.2 1 - 793 188 SER N N 115.42 0.2 1 - 794 189 VAL H H 8.91 0.050 1 - 795 189 VAL C C 174.43 0.2 1 - 796 189 VAL CA C 59.34 0.2 1 - 798 189 VAL N N 119.62 0.2 1 - 799 190 GLN H H 9.16 0.050 1 - 800 190 GLN C C 174.42 0.2 1 - 801 190 GLN CA C 54.95 0.2 1 - 802 190 GLN N N 123.31 0.2 1 - 803 191 ALA H H 8.88 0.050 1 - 804 191 ALA C C 175.62 0.2 1 - 805 191 ALA CA C 51.00 0.2 1 - 806 191 ALA N N 129.24 0.2 1 - 807 192 VAL H H 8.75 0.050 1 - 808 192 VAL C C 173.91 0.2 1 - 809 192 VAL CA C 60.34 0.2 1 - 810 192 VAL N N 120.88 0.2 1 - 811 193 ILE H H 8.47 0.050 1 - 812 193 ILE C C 175.25 0.2 1 - 813 193 ILE CA C 57.20 0.2 1 - 815 194 PRO C C 177.18 0.2 1 - 816 194 PRO CA C 64.60 0.2 1 - 817 195 SER H H 8.26 0.050 1 - 818 195 SER C C 176.14 0.2 1 - 819 195 SER CA C 59.26 0.2 1 - 820 195 SER CB C 62.65 0.2 1 - 821 195 SER N N 109.46 0.2 1 - 822 196 ARG H H 7.75 0.050 1 - 823 196 ARG C C 176.70 0.2 1 - 824 196 ARG CA C 57.85 0.2 1 - 825 196 ARG CB C 31.95 0.2 1 - 826 196 ARG N N 122.93 0.2 1 - 827 197 THR H H 9.39 0.050 1 - 828 197 THR C C 170.17 0.2 1 - 829 197 THR CA C 63.81 0.2 1 - 831 197 THR N N 128.50 0.2 1 - 832 198 VAL H H 9.24 0.050 1 - 833 198 VAL C C 173.89 0.2 1 - 834 198 VAL CA C 61.64 0.2 1 - 835 198 VAL N N 128.79 0.2 1 - 836 199 ASN H H 8.73 0.050 1 - 838 199 ASN CA C 54.41 0.2 1 - 841 200 ARG CA C 56.50 0.2 1 - 842 201 LYS H H 9.05 0.050 1 - 843 201 LYS C C 175.46 0.2 1 - 844 201 LYS CA C 54.77 0.2 1 - 845 201 LYS N N 121.57 0.2 1 - 846 202 SER H H 8.84 0.050 1 - 847 202 SER C C 174.45 0.2 1 - 848 202 SER CA C 55.62 0.2 1 - 849 202 SER CB C 64.32 0.2 1 - 850 202 SER N N 120.11 0.2 1 - 851 203 THR H H 8.29 0.050 1 - 852 203 THR C C 175.26 0.2 1 - 853 203 THR CA C 62.11 0.2 1 - 854 203 THR CB C 71.32 0.2 1 - 855 203 THR N N 126.35 0.2 1 - 856 204 ASP H H 8.22 0.050 1 - 857 204 ASP C C 177.45 0.2 1 - 858 204 ASP CA C 55.25 0.2 1 - 859 204 ASP CB C 41.46 0.2 1 - 860 204 ASP N N 122.95 0.2 1 - 861 205 SER H H 9.35 0.050 1 - 862 205 SER C C 171.28 0.2 1 - 863 205 SER CA C 58.05 0.2 1 - 866 206 PRO C C 174.56 0.2 1 - 867 206 PRO CA C 63.24 0.2 1 - 868 207 VAL H H 8.02 0.050 1 - 869 207 VAL C C 173.26 0.2 1 - 870 207 VAL CA C 59.53 0.2 1 - 872 207 VAL N N 118.90 0.2 1 - 873 208 GLU H H 8.93 0.050 1 - 874 208 GLU C C 175.05 0.2 1 - 875 208 GLU CA C 54.09 0.2 1 - 876 208 GLU N N 122.61 0.2 1 - 877 209 CYS H H 8.65 0.050 1 - 878 209 CYS C C 174.15 0.2 1 - 879 209 CYS CA C 55.42 0.2 1 - 880 209 CYS CB C 48.52 0.2 1 - 881 209 CYS N N 118.17 0.2 1 - 882 210 MET H H 8.59 0.050 1 - 884 210 MET CA C 56.78 0.2 1 - 886 210 MET N N 121.17 0.2 1 - 887 211 GLY H H 8.61 0.050 1 - 888 211 GLY CA C 45.52 0.2 1 - 889 211 GLY N N 109.16 0.2 1 - 890 212 GLN H H 8.03 0.050 1 - 891 212 GLN C C 175.26 0.2 1 - 892 212 GLN CA C 55.60 0.2 1 - 893 212 GLN CB C 29.54 0.2 1 - 894 212 GLN N N 119.33 0.2 1 - 895 213 GLU H H 8.57 0.050 1 - 896 213 GLU C C 176.39 0.2 1 - 897 213 GLU CA C 56.69 0.2 1 - 898 213 GLU CB C 30.24 0.2 1 - 899 213 GLU N N 123.08 0.2 1 - 900 214 LYS H H 8.43 0.050 1 - 901 214 LYS C C 176.98 0.2 1 - 902 214 LYS CA C 56.51 0.2 1 - 904 214 LYS N N 122.74 0.2 1 - 905 215 GLY H H 8.38 0.050 1 - 906 215 GLY C C 174.54 0.2 1 - 907 215 GLY CA C 45.22 0.2 1 - 908 215 GLY N N 110.01 0.2 1 - 909 216 GLU H H 8.10 0.050 1 - 910 216 GLU C C 176.07 0.2 1 - 911 216 GLU CA C 56.40 0.2 1 - 913 216 GLU N N 121.07 0.2 1 - 914 217 PHE H H 8.27 0.050 1 - 915 217 PHE C C 175.47 0.2 1 - 916 217 PHE CA C 57.71 0.2 1 - 917 217 PHE N N 121.62 0.2 1 - 918 218 ARG H H 8.08 0.050 1 - 919 218 ARG C C 175.81 0.2 1 - 920 218 ARG CA C 55.77 0.2 1 - 921 218 ARG N N 123.49 0.2 1 - 922 219 GLU H H 8.35 0.050 1 - 923 219 GLU C C 176.84 0.2 1 - 924 219 GLU CA C 56.79 0.2 1 - 925 219 GLU N N 122.44 0.2 1 - 926 220 GLY H H 8.42 0.050 1 - 928 220 GLY CA C 45.42 0.2 1 - 929 220 GLY N N 110.52 0.2 1 - 930 221 GLY H H 8.21 0.050 1 - 931 221 GLY CA C 45.21 0.2 1 - 932 221 GLY N N 109.06 0.2 1 - 933 222 ALA H H 8.18 0.050 1 - 934 222 ALA C C 177.77 0.2 1 - 936 222 ALA N N 124.11 0.2 1 - 937 223 ALA H H 8.19 0.050 1 - 939 223 ALA N N 122.68 0.2 1 - 940 224 GLY H H 8.16 0.050 1 - 942 224 GLY N N 111.03 0.2 1 - 943 225 HIS H H 8.26 0.050 1 - 946 226 HIS CA C 55.38 0.2 1 - 947 227 HIS H H 8.37 0.050 1 - 949 227 HIS N N 119.67 0.2 1 - 950 228 HIS H H 8.03 0.050 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr16869.str.corr b/train_model/shifts/bmr16869.str.corr deleted file mode 100644 index cae570e..0000000 --- a/train_model/shifts/bmr16869.str.corr +++ /dev/null @@ -1,1704 +0,0 @@ -data_16869 - -#Corrected using PDB structure: 2ASDA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 26 K CA 60.17 53.56 -# 47 N CA 58.83 52.50 -#168 D CA 51.31 57.73 -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -#165 V CB 27.62 33.00 -# -#After reference correction, the following residues still -#have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 46 A C 181.84 175.50 -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -# 37 F N 125.85 113.84 -#102 A N 119.08 129.72 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A -0.13 0.07 0.23 0.32 0.09 -# -#bmr16869.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr16869.str file): -#HA CA CB CO N HN -#N/A -0.03 -0.03 +0.23 +0.32 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A +/-0.11 +/-0.13 +/-0.13 +/-0.20 +/-0.05 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A 0.956 0.993 0.796 0.863 0.647 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A 0.737 0.791 0.862 1.328 0.364 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Backbone assignment of the catalytic core of a Y-family DNA polymerase -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Ma Dejian . . - 2 Fowler Jason . . - 3 Yuan Chunhua . . - 4 Suo Zucai . . - - stop_ - - _BMRB_accession_number 16869 - _BMRB_flat_file_name bmr16869.str - _Entry_type new - _Submission_date 2010-04-15 - _Accession_date 2010-04-15 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details 'The first 20 residues in the sequence are an affinity tag (for the purpose of protein purification) and have sequential numbers -19 to 0.' - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '13C chemical shifts' 513 - '1H chemical shifts' 185 - '15N chemical shifts' 185 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2010-07-27 original author . - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title 'Backbone assignment of the catalytic core of a Y-family DNA polymerase.' - _Citation_status published - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID 20582735 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Ma Dejian . . - 2 Fowler Jason D. . - 3 Yuan Chunhua . . - 4 Suo Zucai . . - - stop_ - - _Journal_abbreviation 'Biomol. NMR Assignments' - _Journal_name_full 'Biomolecular NMR assignments' - _Journal_volume . - _Journal_issue . - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first . - _Page_last . - _Year 2010 - _Details . - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name 'catalytic core of Dpo4' - _Enzyme_commission_number 'EC 2.7.7.7' - - loop_ - _Mol_system_component_name - _Mol_label - - 'catalytic core of Dpo4' $Dpo4 - - stop_ - - _System_molecular_weight 27957.5 - _System_physical_state native - _System_oligomer_state ? - _System_paramagnetic no - _System_thiol_state . - _Database_query_date . - _Details . - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_Dpo4 - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common Dpo4 - _Molecular_mass 27957.5 - _Mol_thiol_state 'all free' - - loop_ - _Biological_function - - 'DNA Repair Enzyme' - - stop_ - - _Details . - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 250 - _Mol_residue_sequence -; -MGSSHHHHHHSSGLVPRGSH -MIVLFVDFDYFYAQVEEVLN -PSLKGKPVVVCVFSGRFEDS -GAVATANYEARKFGVKAGIP -IVEAKKILPNAVYLPMRKEV -YQQVSSRIMNLLREYSEKIE -IASIDEAYLDISDKVRDYRE -AYNLGLEIKNKILEKEKITV -TVGISKNKVFAKIAADMAKP -NGIKVIDDEEVKRLIRELDI -ADVPGIGNITAEKLKKLGIN -KLVDTLSIEFDKLKGMIGEA -KAKYLISLAR -; - - loop_ - _Residue_seq_code - _Residue_author_seq_code - _Residue_label - - 1 -19 MET 2 -18 GLY 3 -17 SER 4 -16 SER 5 -15 HIS - 6 -14 HIS 7 -13 HIS 8 -12 HIS 9 -11 HIS 10 -10 HIS - 11 -9 SER 12 -8 SER 13 -7 GLY 14 -6 LEU 15 -5 VAL - 16 -4 PRO 17 -3 ARG 18 -2 GLY 19 -1 SER 20 0 HIS - 21 1 MET 22 2 ILE 23 3 VAL 24 4 LEU 25 5 PHE - 26 6 VAL 27 7 ASP 28 8 PHE 29 9 ASP 30 10 TYR - 31 11 PHE 32 12 TYR 33 13 ALA 34 14 GLN 35 15 VAL - 36 16 GLU 37 17 GLU 38 18 VAL 39 19 LEU 40 20 ASN - 41 21 PRO 42 22 SER 43 23 LEU 44 24 LYS 45 25 GLY - 46 26 LYS 47 27 PRO 48 28 VAL 49 29 VAL 50 30 VAL - 51 31 CYS 52 32 VAL 53 33 PHE 54 34 SER 55 35 GLY - 56 36 ARG 57 37 PHE 58 38 GLU 59 39 ASP 60 40 SER - 61 41 GLY 62 42 ALA 63 43 VAL 64 44 ALA 65 45 THR - 66 46 ALA 67 47 ASN 68 48 TYR 69 49 GLU 70 50 ALA - 71 51 ARG 72 52 LYS 73 53 PHE 74 54 GLY 75 55 VAL - 76 56 LYS 77 57 ALA 78 58 GLY 79 59 ILE 80 60 PRO - 81 61 ILE 82 62 VAL 83 63 GLU 84 64 ALA 85 65 LYS - 86 66 LYS 87 67 ILE 88 68 LEU 89 69 PRO 90 70 ASN - 91 71 ALA 92 72 VAL 93 73 TYR 94 74 LEU 95 75 PRO - 96 76 MET 97 77 ARG 98 78 LYS 99 79 GLU 100 80 VAL - 101 81 TYR 102 82 GLN 103 83 GLN 104 84 VAL 105 85 SER - 106 86 SER 107 87 ARG 108 88 ILE 109 89 MET 110 90 ASN - 111 91 LEU 112 92 LEU 113 93 ARG 114 94 GLU 115 95 TYR - 116 96 SER 117 97 GLU 118 98 LYS 119 99 ILE 120 100 GLU - 121 101 ILE 122 102 ALA 123 103 SER 124 104 ILE 125 105 ASP - 126 106 GLU 127 107 ALA 128 108 TYR 129 109 LEU 130 110 ASP - 131 111 ILE 132 112 SER 133 113 ASP 134 114 LYS 135 115 VAL - 136 116 ARG 137 117 ASP 138 118 TYR 139 119 ARG 140 120 GLU - 141 121 ALA 142 122 TYR 143 123 ASN 144 124 LEU 145 125 GLY - 146 126 LEU 147 127 GLU 148 128 ILE 149 129 LYS 150 130 ASN - 151 131 LYS 152 132 ILE 153 133 LEU 154 134 GLU 155 135 LYS - 156 136 GLU 157 137 LYS 158 138 ILE 159 139 THR 160 140 VAL - 161 141 THR 162 142 VAL 163 143 GLY 164 144 ILE 165 145 SER - 166 146 LYS 167 147 ASN 168 148 LYS 169 149 VAL 170 150 PHE - 171 151 ALA 172 152 LYS 173 153 ILE 174 154 ALA 175 155 ALA - 176 156 ASP 177 157 MET 178 158 ALA 179 159 LYS 180 160 PRO - 181 161 ASN 182 162 GLY 183 163 ILE 184 164 LYS 185 165 VAL - 186 166 ILE 187 167 ASP 188 168 ASP 189 169 GLU 190 170 GLU - 191 171 VAL 192 172 LYS 193 173 ARG 194 174 LEU 195 175 ILE - 196 176 ARG 197 177 GLU 198 178 LEU 199 179 ASP 200 180 ILE - 201 181 ALA 202 182 ASP 203 183 VAL 204 184 PRO 205 185 GLY - 206 186 ILE 207 187 GLY 208 188 ASN 209 189 ILE 210 190 THR - 211 191 ALA 212 192 GLU 213 193 LYS 214 194 LEU 215 195 LYS - 216 196 LYS 217 197 LEU 218 198 GLY 219 199 ILE 220 200 ASN - 221 201 LYS 222 202 LEU 223 203 VAL 224 204 ASP 225 205 THR - 226 206 LEU 227 207 SER 228 208 ILE 229 209 GLU 230 210 PHE - 231 211 ASP 232 212 LYS 233 213 LEU 234 214 LYS 235 215 GLY - 236 216 MET 237 217 ILE 238 218 GLY 239 219 GLU 240 220 ALA - 241 221 LYS 242 222 ALA 243 223 LYS 244 224 TYR 245 225 LEU - 246 226 ILE 247 227 SER 248 228 LEU 249 229 ALA 250 230 ARG - - stop_ - - _Sequence_homology_query_date 2010-08-01 - _Sequence_homology_query_revised_last_date 2010-08-01 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1JX4 "Crystal Structure Of A Y-Family Dna Polymerase In A Ternary Complex With Dna Substrates And An Incoming Nucleotide" 91.60 352 98.25 98.25 2.26e-122 - PDB 1JXL "Crystal Structure Of A Y-Family Dna Polymerase In A Ternary Complex With Dna Substrates And An Incoming Nucleotide" 92.00 352 100.00 100.00 2.71e-126 - PDB 1N48 "Y-Family Dna Polymerase Dpo4 In Complex With Dna Containing Abasic Lesion" 92.00 352 100.00 100.00 2.71e-126 - PDB 1N56 "Y-Family Dna Polymerase Dpo4 In Complex With Dna Containing Abasic Lesion" 92.00 352 100.00 100.00 2.71e-126 - PDB 1RYR "Replication Of A Cis-Syn Thymine Dimer At Atomic Resolution" 92.00 352 100.00 100.00 2.71e-126 - PDB 1RYS "Replication Of A Cis-Syn Thymine Dimer At Atomic Resolution" 92.00 352 100.00 100.00 2.71e-126 - PDB 1S0M "Crystal Structure Of A Benzo[a]pyrene Diol Epoxide Adduct In A Ternary Complex With A Dna Polymerase" 92.00 352 100.00 100.00 2.71e-126 - PDB 1S0N "Snapshots Of Replication Through An Abasic Lesion: Structural Basis For Base Substitution And Frameshift" 92.00 352 100.00 100.00 2.71e-126 - PDB 1S0O "Snapshots Of Replication Through An Abasic Lesion: Structural Basis For Base Substitution And Frameshift" 92.00 352 100.00 100.00 2.71e-126 - PDB 1S10 "Snapshots Of Replication Through An Abasic Lesion: Structural Basis For Base Substitution And Frameshift" 92.00 352 100.00 100.00 2.71e-126 - PDB 1S97 "Dpo4 With Gt Mismatch" 92.00 352 100.00 100.00 2.71e-126 - PDB 1S9F "Dpo With At Matched" 92.00 352 100.00 100.00 2.71e-126 - PDB 2AGO "Fidelity Of Dpo4: Effect Of Metal Ions, Nucleotide Selection And Pyrophosphorolysis" 92.00 341 100.00 100.00 1.78e-126 - PDB 2AGP "Fidelity Of Dpo4: Effect Of Metal Ions, Nucleotide Selection And Pyrophosphorolysis" 92.00 341 100.00 100.00 1.78e-126 - PDB 2AGQ "Fidelity Of Dpo4: Effect Of Metal Ions, Nucleotide Selection And Pyrophosphorolysis" 92.00 341 100.00 100.00 1.78e-126 - PDB 2BQ3 "Dna Adduct Bypass Polymerization By Sulfolobus Solfataricus Dpo4. Analysis And Crystal Structures Of Multiple Base- Pair Substitution And Frameshift Products With The Adduct 1,N2-Ethenoguanine" 92.00 358 100.00 100.00 2.71e-126 - PDB 2BQR "Dna Adduct Bypass Polymerization By Sulfolobus Solfataricus Dpo4. Analysis And Crystal Structures Of Multiple Base- Pair Substitution And Frameshift Products With The Adduct 1,N2-Ethenoguanine" 92.00 358 100.00 100.00 2.71e-126 - PDB 2BQU "Dna Adduct Bypass Polymerization By Sulfolobus Solfataricus Dpo4. Analysis And Crystal Structures Of Multiple Base- Pair Substitution And Frameshift Products With The Adduct 1,N2-Ethenoguanine" 92.00 358 100.00 100.00 2.71e-126 - PDB 2BR0 "Dna Adduct Bypass Polymerization By Sulfolobus Solfataricus Dpo4. Analysis And Crystal Structures Of Multiple Base- Pair Substitution And Frameshift Products With The Adduct 1,N2-Ethenoguanine" 92.00 358 100.00 100.00 2.71e-126 - PDB 2C22 "Efficient And High Fidelity Incorporation Of Dctp Opposite 7,8-Dihydro-8-Oxodeoxyguanosine By Sulfolobus Solfataricus Dna Polymerase Dpo4" 92.00 358 100.00 100.00 2.71e-126 - PDB 2C28 "Efficient And High Fidelity Incorporation Of Dctp Opposite 7,8-Dihydro-8-Oxodeoxyguanosine By Sulfolobus Solfataricus Dna Polymerase Dpo4" 92.00 358 100.00 100.00 2.71e-126 - PDB 2C2D "Efficient And High Fidelity Incorporation Of Dctp Opposite 7,8-Dihydro-8-Oxodeoxyguanosine By Sulfolobus Solfataricus Dna Polymerase Dpo4" 92.00 358 100.00 100.00 2.71e-126 - PDB 2C2E "Efficient And High Fidelity Incorporation Of Dctp Opposite 7,8-Dihydro-8-Oxodeoxyguanosine By Sulfolobus Solfataricus Dna Polymerase Dpo4" 92.00 358 100.00 100.00 2.71e-126 - PDB 2C2R "Efficient And High Fidelity Incorporation Of Dctp Opposite 7,8-Dihydro-8-Oxodeoxyguanosine By Sulfolobus Solfataricus Dna Polymerase Dpo4" 92.00 358 100.00 100.00 2.71e-126 - PDB 2IA6 "Bypass Of Major Benzopyrene-Dg Adduct By Y-Family Dna Polymerase With Unique Structural Gap" 92.00 352 100.00 100.00 2.71e-126 - PDB 2IBK "Bypass Of Major Benzopyrene-Dg Adduct By Y-Family Dna Polymerase With Unique Structural Gap" 92.00 352 100.00 100.00 2.71e-126 - PDB 2IMW "Mechanism Of Template-Independent Nucleotide Incorporation Catalyzed By A Template-Dependent Dna Polymerase" 92.00 348 100.00 100.00 2.25e-126 - PDB 2J6S "Ternary Complex Of Sulfolobus Solfataricus Dpo4 Dna Polymerase, O6-Methylguanine Modified Dna, And Datp." 92.00 358 100.00 100.00 2.71e-126 - PDB 2J6T "Ternary Complex Of Sulfolobus Solfataricus Dpo4 Dna Polymerase, O6-Methylguanine Modified Dna, And Datp." 92.00 358 100.00 100.00 2.71e-126 - PDB 2J6U "Ternary Complex Of Sulfolobus Solfataricus Dpo4 Dna Polymerase, O6-Methylguanine Modified Dna, And Dgtp." 92.00 358 100.00 100.00 2.71e-126 - PDB 2JEF "The Molecular Basis Of Selectivity Of Nucleotide Triphosphate Incorporation Opposite O6-Benzylguanine By Sulfolobus Solfataricus Dna Polymerase Iv: Steady-State And Pre-Steady-State And X-Ray Crystallography Of Correct And Incorrect Pairing" 92.00 358 100.00 100.00 2.71e-126 - PDB 2JEG "The Molecular Basis Of Selectivity Of Nucleoside Triphosphate Incorporation Opposite O6-Benzylguanine By Sulfolobus Solfataricus Dna Polymerase Iv: Steady-State And Pre-Steady-State Kinetics And X-Ray Crystallography Of Correct And Incorrect Pairing" 92.00 358 100.00 100.00 2.71e-126 - PDB 2JEI "The Molecular Basis Of Selectivity Of Nucleoside Triphosphate Incorporation Opposite O6-Benzylguanine By Sulfolobus Solfataricus Dna Polymerase Iv: Steady-State And Pre-Steady-State Kinetics And X-Ray Crystallography Of Correct And Incorrect Pairing" 92.00 358 100.00 100.00 2.71e-126 - PDB 2JEJ "The Molecular Basis Of Selectivity Of Nucleoside Triphosphate Incorporation Opposite O6-Benzylguanine By Sulfolobus Solfataricus Dna Polymerase Iv: Steady-State And Pre-Steady-State Kinetics And X-Ray Crystallography Of Correct And Incorrect Pairing" 92.00 358 100.00 100.00 2.71e-126 - PDB 2R8G "Selectivity Of Nucleoside Triphosphate Incorporation Opposite 1,N2-Propanodeoxyguanosine (Pdg) By The Sulfolobus Solfataricus Dna Polymerase Dpo4 Polymerase" 92.00 352 100.00 100.00 2.71e-126 - PDB 2R8H "Selectivity Of Nucleoside Triphosphate Incorporation Opposite 1,N2-Propanodeoxyguanosine (Pdg) By The Sulfolobus Solfataricus Dna Polymerase Dpo4 Polymerase" 92.00 352 100.00 100.00 2.71e-126 - PDB 2R8I "Selectivity Of Nucleoside Triphosphate Incorporation Opposite 1,N2-Propanodeoxyguanosine (Pdg) By The Sulfolobus Solfataricus Dna Polymerase Dpo4 Polymerase" 92.00 352 100.00 100.00 2.71e-126 - PDB 2RDI "Snapshots Of A Y-Family Dna Polymerase In Replication: Dpo4 In Apo And BinaryTERNARY COMPLEX FORMS" 92.00 342 100.00 100.00 1.55e-126 - PDB 2RDJ "Snapshots Of A Y-Family Dna Polymerase In Replication: Dpo4 In Apo And BinaryTERNARY COMPLEX FORMS" 92.00 352 100.00 100.00 2.71e-126 - PDB 2UVR "Crystal Structures Of Mutant Dpo4 Dna Polymerases With 8- Oxog Containing Dna Template-Primer Constructs" 92.00 358 100.00 100.00 2.01e-126 - PDB 2UVU "Crystal Structures Of Mutant Dpo4 Dna Polymerases With 8- Oxog Containing Dna Template-Primer Constructs" 92.00 358 100.00 100.00 2.01e-126 - PDB 2UVV "Crystal Structures Of Mutant Dpo4 Dna Polymerases With 8- Oxog Containing Dna Template-Primer Constructs" 92.00 358 100.00 100.00 1.99e-126 - PDB 2UVW "Crystal Structures Of Mutant Dpo4 Dna Polymerases With 8- Oxog Containing Dna Template-Primer Constructs" 92.00 358 100.00 100.00 1.99e-126 - PDB 2V4Q "Post-Insertion Complex Of The Y-Family Dna Polymerase Dpo4 With M1dg Containing Template Dna" 92.00 358 100.00 100.00 2.71e-126 - PDB 2V4R "Non-Productive Complex Of The Y-Family Dna Polymerase Dpo4 With Dgtp Skipping The M1dg Adduct To Pair With The Next Template Cytosine" 92.00 358 100.00 100.00 2.71e-126 - PDB 2V4S "Y-Family Dna Polymerase Dpo4 Bypassing N2-Naphthyl-Guanine Adduct In Syn Orientation" 92.00 358 100.00 100.00 2.71e-126 - PDB 2V4T "Y-Family Dna Polymerase Dpo4 Bypassing N2-Naphthyl-Guanine Adduct In Anti Orientation" 92.00 358 100.00 100.00 2.71e-126 - PDB 2V9W "Complex Structure Of Sulfolobus Solfataricus Dpo4 And Dna Duplex Containing A Hydrophobic Thymine Isostere 2,4- Difluorotoluene Nucleotide In The Template Strand" 92.00 358 100.00 100.00 2.71e-126 - PDB 2VA2 "Complex Structure Of Sulfolobus Solfataricus Dpo4 And Dna Duplex Containing A Hydrophobic Thymine Isostere 2,4- Difluorotoluene Nucleotide In The Template Strand" 92.00 358 100.00 100.00 2.71e-126 - PDB 2VA3 "Complex Structure Of Sulfolobus Solfataricus Dpo4 And Dna Duplex Containing A Hydrophobic Thymine Isostere 2,4- Difluorotoluene Nucleotide In The Template Strand" 92.00 358 100.00 100.00 2.71e-126 - PDB 2W8K "Y-Family Dna Polymerase Dpo4 Bypassing N2-Naphthyl-Guanine Adduct In Syn Orientation" 92.00 358 100.00 100.00 2.71e-126 - PDB 2W8L "Y-Family Dna Polymerase Dpo4 Bypassing N2-Naphthyl-Guanine Adduct In Anti Orientation" 92.00 358 100.00 100.00 2.71e-126 - PDB 2W9A "Ternary Complex Of Dpo4 Bound To N2,N2-Dimethyl- Deoxyguanosine Modified Dna With Incoming Dgtp" 92.00 358 100.00 100.00 2.71e-126 - PDB 2W9B "Binary Complex Of Dpo4 Bound To N2,N2-Dimethyl- Deoxyguanosine Modified Dna" 92.00 358 100.00 100.00 2.71e-126 - PDB 2W9C "Ternary Complex Of Dpo4 Bound To N2,N2-Dimethyl- Deoxyguanosine Modified Dna With Incoming Dttp" 92.00 358 100.00 100.00 2.71e-126 - PDB 3FDS "Structural Insight Into Recruitment Of Translesion Dna Polymerase Dpo4 To Sliding Clamp Pcna" 92.00 352 100.00 100.00 2.71e-126 - PDB 3GII "Dpo4 Extension Ternary Complex With Disordered A Opposite An Oxog In Anti Conformation" 91.60 341 100.00 100.00 1.16e-125 - PDB 3GIJ "Dpo4 Extension Ternary Complex With Oxog(Syn)-A(Anti) And Oxog(Anti)-A(Syn) Pairs" 91.60 341 100.00 100.00 1.16e-125 - PDB 3GIK "Dpo4 Extension Ternary Complex With The Oxog(Anti)-C(Anti) Pair" 91.60 341 100.00 100.00 1.16e-125 - PDB 3GIL "Dpo4 Extension Ternary Complex With Oxog(Anti)-T(Anti) Pair" 91.60 341 100.00 100.00 1.16e-125 - PDB 3GIM "Dpo4 Extension Ternary Complex With Oxog(Anti)-G(Syn) Pair" 91.60 341 100.00 100.00 1.16e-125 - PDB 3KHG "Dpo4 Extension Ternary Complex With Misinserted A Opposite The 2-Aminofluorene-Guanine [af]g Lesion" 91.60 341 100.00 100.00 1.16e-125 - PDB 3KHH "Dpo4 Extension Ternary Complex With A C Base Opposite The 2- Aminofluorene-Guanine [af]g Lesion" 91.60 341 100.00 100.00 1.16e-125 - PDB 3KHL "Dpo4 Post-Extension Ternary Complex With Misinserted A Opposite The 2-Aminofluorene-Guanine [af]g Lesion" 91.60 341 100.00 100.00 1.16e-125 - PDB 3KHR "Dpo4 Post-Extension Ternary Complex With The Correct C Opposite The 2-Aminofluorene-Guanine [af]g Lesion" 91.60 341 100.00 100.00 1.16e-125 - PDB 3M9M "Crystal Structure Of Dpo4 In Complex With Dna Containing The Major Cisplatin Lesion" 92.00 352 100.00 100.00 2.71e-126 - PDB 3M9N "Crystal Structure Of Dpo4 In Complex With Dna Containing The Major Cisplatin Lesion" 92.00 352 100.00 100.00 2.71e-126 - PDB 3M9O "Crystal Structure Of Dpo4 In Complex With Dna Containing The Major Cisplatin Lesion" 92.00 352 100.00 100.00 2.71e-126 - GB AAK42588 "DNA polymerase IV (family Y) (dpo4) [Sulfolobus solfataricus P2]" 92.00 352 100.00 100.00 2.71e-126 - GB ACX90547 "DNA-directed DNA polymerase [Sulfolobus solfataricus 98/2]" 92.00 352 100.00 100.00 2.71e-126 - REF NP_343798 "DNA polymerase IV [Sulfolobus solfataricus P2]" 92.00 352 100.00 100.00 2.71e-126 - REF ZP_06390014 "DNA polymerase IV [Sulfolobus solfataricus 98/2]" 92.00 352 100.00 100.00 2.71e-126 - SP Q97W02 "RecName: Full=DNA polymerase IV; Short=Pol IV" 92.00 352 100.00 100.00 2.71e-126 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - _Strain - _Gene_mnemonic - - $Dpo4 'Sulfolobus solfataricus' 2287 Archaea . Sulfolobus solfataricus P2 dinP - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - _Details - - $Dpo4 'recombinant technology' . Escherichia coli BL21(DE3) pET22b 'Vector contains the gene for Dpo4.' - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $Dpo4 0.2 mM '[U-100% 13C; U-100% 15N]' - H2O 95 % 'natural abundance' - D2O 5 % 'natural abundance' - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_xwinnmr - _Saveframe_category software - - _Name xwinnmr - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Bruker Biospin' . . - - stop_ - - loop_ - _Task - - collection - - stop_ - - _Details . - -save_ - - -save_NMRPipe - _Saveframe_category software - - _Name NMRPipe - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . - - stop_ - - loop_ - _Task - - processing - 'peak picking' - - stop_ - - _Details . - -save_ - - -save_SPARKY - _Saveframe_category software - - _Name SPARKY - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - Goddard . . - - stop_ - - loop_ - _Task - - 'data analysis' - 'chemical shift assignment' - 'peak picking' - - stop_ - - _Details . - -save_ - - -save_MARS - _Saveframe_category software - - _Name MARS - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Jung and Zweckstetter' . . - - stop_ - - loop_ - _Task - - 'chemical shift assignment' - 'data analysis' - - stop_ - - _Details . - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DRX - _Field_strength 800 - _Details . - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_2D_1H-15N_HSQC_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $sample_1 - -save_ - - -save_2D_1H-13C_HSQC_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-13C HSQC' - _Sample_label $sample_1 - -save_ - - -save_3D_CBCA(CO)NH_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D CBCA(CO)NH' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCO_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCO' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCA_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCA' - _Sample_label $sample_1 - -save_ - - -save_3D_HN(CO)CA_6 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HN(CO)CA' - _Sample_label $sample_1 - -save_ - - -save_3D_1H-15N_NOESY_7 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 1H-15N NOESY' - _Sample_label $sample_1 - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 323 . K - pH 7.0 . pH - pressure 1 . atm - 'ionic strength' 170 . mM - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - water H 1 protons ppm 4.51 internal direct . . . 1.0 - water C 13 protons ppm 4.51 internal indirect . . . 0.251449530 - water N 15 protons ppm 4.51 internal indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# The values other than 1 are used for those atoms with different # -# chemical shifts that cannot be assigned to stereospecific atoms # -# or to specific residues or chains. # -# # -# Index Value Definition # -# # -# 1 Unique (including isolated methyl protons, # -# geminal atoms, and geminal methyl # -# groups with identical chemical shifts) # -# (e.g. ILE HD11, HD12, HD13 protons) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups (e.g. ASP HB2 and HB3 # -# protons, LEU CD1 and CD2 carbons, or # -# LEU HD11, HD12, HD13 and HD21, HD22, # -# HD23 methyl protons) # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. TYR HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. LYS HG and # -# HD protons or TRP HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # -# 6 Intermolecular ambiguities (e.g. ASP 31 CA # -# in monomer 1 and ASP 31 CA in monomer 2 # -# of an asymmetrical homodimer, duplex # -# DNA assignments, or other assignments # -# that may apply to atoms in one or more # -# molecule in the molecular assembly) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Experiment_label - - '2D 1H-15N HSQC' - '3D CBCA(CO)NH' - '3D HNCO' - '3D HNCA' - - stop_ - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name 'catalytic core of Dpo4' - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 MET C C 175.57 0.200 1 - 2 1 MET CB C 34.83 0.200 1 - 3 2 ILE H H 8.28 0.020 1 - 4 2 ILE C C 173.56 0.200 1 - 5 2 ILE CA C 62.47 0.200 1 - 6 2 ILE CB C 40.84 0.200 1 - 7 2 ILE N N 122.73 0.200 1 - 8 3 VAL H H 8.82 0.020 1 - 9 3 VAL C C 172.70 0.200 1 - 10 3 VAL CA C 60.68 0.200 1 - 11 3 VAL CB C 34.42 0.200 1 - 12 3 VAL N N 126.07 0.200 1 - 13 4 LEU H H 9.10 0.020 1 - 14 4 LEU CA C 54.02 0.200 1 - 15 4 LEU N N 128.96 0.200 1 - 16 6 VAL C C 171.05 0.200 1 - 17 6 VAL CB C 32.95 0.200 1 - 18 7 ASP H H 8.15 0.020 1 - 19 7 ASP C C 177.23 0.200 1 - 20 7 ASP CA C 50.99 0.200 1 - 21 7 ASP CB C 43.77 0.200 1 - 22 7 ASP N N 125.46 0.200 1 - 23 8 PHE H H 8.31 0.020 1 - 24 8 PHE C C 175.34 0.200 1 - 25 8 PHE CA C 54.25 0.200 1 - 26 8 PHE N N 124.86 0.200 1 - 27 9 ASP H H 7.41 0.020 1 - 28 9 ASP CA C 55.89 0.200 1 - 29 9 ASP N N 123.21 0.200 1 - 30 11 PHE C C 177.04 0.200 1 - 31 12 TYR H H 8.38 0.020 1 - 32 12 TYR C C 177.61 0.200 1 - 33 12 TYR CA C 57.53 0.200 1 - 34 12 TYR CB C 36.96 0.200 1 - 35 12 TYR N N 114.07 0.200 1 - 36 13 ALA H H 6.69 0.020 1 - 37 13 ALA C C 178.36 0.200 1 - 38 13 ALA CA C 54.13 0.200 1 - 39 13 ALA CB C 18.49 0.200 1 - 40 13 ALA N N 113.58 0.200 1 - 41 14 GLN H H 8.34 0.020 1 - 42 14 GLN C C 178.83 0.200 1 - 43 14 GLN CA C 59.96 0.200 1 - 44 14 GLN CB C 28.07 0.200 1 - 45 14 GLN N N 119.94 0.200 1 - 46 15 VAL H H 8.20 0.020 1 - 47 15 VAL C C 178.05 0.200 1 - 48 15 VAL CA C 67.26 0.200 1 - 49 15 VAL N N 117.44 0.200 1 - 50 16 GLU H H 7.07 0.020 1 - 51 16 GLU C C 179.74 0.200 1 - 52 16 GLU CA C 58.87 0.200 1 - 53 16 GLU N N 115.74 0.200 1 - 54 17 GLU H H 7.74 0.020 1 - 55 17 GLU C C 178.18 0.200 1 - 56 17 GLU CA C 58.93 0.200 1 - 57 17 GLU CB C 30.23 0.200 1 - 58 17 GLU N N 119.46 0.200 1 - 59 18 VAL H H 7.96 0.020 1 - 60 18 VAL C C 177.79 0.200 1 - 61 18 VAL CA C 65.96 0.200 1 - 62 18 VAL N N 119.47 0.200 1 - 63 19 LEU H H 7.93 0.020 1 - 64 19 LEU C C 177.97 0.200 1 - 65 19 LEU CA C 56.43 0.200 1 - 66 19 LEU CB C 42.28 0.200 1 - 67 19 LEU N N 118.24 0.200 1 - 68 20 ASN H H 7.54 0.020 1 - 69 20 ASN CA C 49.96 0.200 1 - 70 20 ASN N N 114.60 0.200 1 - 71 22 SER C C 175.40 0.200 1 - 72 22 SER CB C 62.98 0.200 1 - 73 23 LEU H H 8.34 0.020 1 - 74 23 LEU C C 176.92 0.200 1 - 75 23 LEU CA C 55.41 0.200 1 - 76 23 LEU CB C 42.24 0.200 1 - 77 23 LEU N N 119.94 0.200 1 - 78 24 LYS H H 7.13 0.020 1 - 79 24 LYS CA C 58.50 0.200 1 - 80 24 LYS N N 116.98 0.200 1 - 81 25 GLY C C 174.37 0.200 1 - 82 26 LYS H H 7.48 0.020 1 - 83 26 LYS CA C 60.27 0.200 1 - 84 26 LYS N N 119.97 0.200 1 - 85 27 PRO C C 175.09 0.200 1 - 86 27 PRO CA C 62.53 0.200 1 - 87 27 PRO CB C 30.57 0.200 1 - 88 28 VAL H H 7.84 0.020 1 - 89 28 VAL C C 173.82 0.200 1 - 90 28 VAL CA C 61.77 0.200 1 - 91 28 VAL N N 125.69 0.200 1 - 92 29 VAL H H 8.72 0.020 1 - 93 29 VAL C C 174.51 0.200 1 - 94 29 VAL CA C 60.90 0.200 1 - 95 29 VAL N N 127.01 0.200 1 - 96 30 VAL H H 8.81 0.020 1 - 97 30 VAL C C 176.94 0.200 1 - 98 30 VAL CA C 61.89 0.200 1 - 99 30 VAL N N 127.39 0.200 1 - 100 31 CYS H H 9.39 0.020 1 - 101 31 CYS C C 172.67 0.200 1 - 102 31 CYS CA C 58.83 0.200 1 - 103 31 CYS CB C 31.37 0.200 1 - 104 31 CYS N N 127.14 0.200 1 - 105 32 VAL H H 8.78 0.020 1 - 106 32 VAL CA C 60.93 0.200 1 - 107 32 VAL N N 121.48 0.200 1 - 108 36 ARG C C 174.28 0.200 1 - 109 36 ARG CB C 30.77 0.200 1 - 110 37 PHE H H 7.62 0.020 1 - 111 37 PHE CA C 57.68 0.200 1 - 112 37 PHE N N 125.85 0.200 1 - 113 39 ASP C C 175.14 0.200 1 - 114 39 ASP CB C 40.70 0.200 1 - 115 40 SER H H 7.91 0.020 1 - 116 40 SER CA C 58.34 0.200 1 - 117 40 SER N N 115.38 0.200 1 - 118 41 GLY C C 173.52 0.200 1 - 119 42 ALA H H 8.35 0.020 1 - 120 42 ALA C C 176.41 0.200 1 - 121 42 ALA CA C 50.52 0.200 1 - 122 42 ALA CB C 22.47 0.200 1 - 123 42 ALA N N 123.02 0.200 1 - 124 43 VAL H H 8.56 0.020 1 - 125 43 VAL C C 176.64 0.200 1 - 126 43 VAL CA C 64.32 0.200 1 - 127 43 VAL CB C 31.56 0.200 1 - 128 43 VAL N N 120.55 0.200 1 - 129 44 ALA H H 9.90 0.020 1 - 130 44 ALA C C 177.73 0.200 1 - 131 44 ALA CA C 53.77 0.200 1 - 132 44 ALA CB C 19.63 0.200 1 - 133 44 ALA N N 133.84 0.200 1 - 134 45 THR H H 7.77 0.020 1 - 135 45 THR CA C 62.18 0.200 1 - 136 45 THR N N 109.39 0.200 1 - 137 46 ALA C C 181.84 0.200 1 - 138 46 ALA CB C 17.75 0.200 1 - 139 47 ASN H H 8.78 0.020 1 - 140 47 ASN CA C 58.93 0.200 1 - 141 47 ASN N N 118.30 0.200 1 - 142 48 TYR C C 177.35 0.200 1 - 143 48 TYR CB C 37.41 0.200 1 - 144 49 GLU H H 8.08 0.020 1 - 145 49 GLU CA C 59.79 0.200 1 - 146 49 GLU N N 118.86 0.200 1 - 147 50 ALA C C 178.38 0.200 1 - 148 50 ALA CB C 17.84 0.200 1 - 149 51 ARG H H 8.23 0.020 1 - 150 51 ARG C C 178.52 0.200 1 - 151 51 ARG CA C 59.21 0.200 1 - 152 51 ARG CB C 28.34 0.200 1 - 153 51 ARG N N 114.94 0.200 1 - 154 52 LYS H H 7.64 0.020 1 - 155 52 LYS C C 177.46 0.200 1 - 156 52 LYS CA C 58.94 0.200 1 - 157 52 LYS CB C 31.37 0.200 1 - 158 52 LYS N N 120.42 0.200 1 - 159 53 PHE H H 7.17 0.020 1 - 160 53 PHE C C 175.61 0.200 1 - 161 53 PHE CA C 58.59 0.200 1 - 162 53 PHE CB C 40.21 0.200 1 - 163 53 PHE N N 115.51 0.200 1 - 164 54 GLY H H 7.79 0.020 1 - 165 54 GLY C C 174.35 0.200 1 - 166 54 GLY CA C 44.77 0.200 1 - 167 54 GLY N N 104.69 0.200 1 - 168 55 VAL H H 7.00 0.020 1 - 169 55 VAL C C 172.79 0.200 1 - 170 55 VAL CA C 64.20 0.200 1 - 171 55 VAL CB C 30.56 0.200 1 - 172 55 VAL N N 119.74 0.200 1 - 173 56 LYS H H 6.36 0.020 1 - 174 56 LYS CA C 53.75 0.200 1 - 175 56 LYS N N 121.53 0.200 1 - 176 57 ALA C C 178.74 0.200 1 - 177 57 ALA CB C 18.74 0.200 1 - 178 58 GLY H H 8.74 0.020 1 - 179 58 GLY C C 174.84 0.200 1 - 180 58 GLY CA C 45.14 0.200 1 - 181 58 GLY N N 108.83 0.200 1 - 182 59 ILE H H 7.20 0.020 1 - 183 59 ILE CA C 59.62 0.200 1 - 184 59 ILE N N 116.59 0.200 1 - 185 60 PRO C C 178.71 0.200 1 - 186 60 PRO CA C 62.79 0.200 1 - 187 60 PRO CB C 32.92 0.200 1 - 188 61 ILE H H 8.25 0.020 1 - 189 61 ILE C C 177.66 0.200 1 - 190 61 ILE CA C 65.17 0.200 1 - 191 61 ILE N N 126.48 0.200 1 - 192 62 VAL H H 8.20 0.020 1 - 193 62 VAL C C 177.78 0.200 1 - 194 62 VAL CA C 65.53 0.200 1 - 195 62 VAL CB C 31.14 0.200 1 - 196 62 VAL N N 115.14 0.200 1 - 197 63 GLU H H 6.73 0.020 1 - 198 63 GLU C C 179.12 0.200 1 - 199 63 GLU CA C 58.20 0.200 1 - 200 63 GLU CB C 29.28 0.200 1 - 201 63 GLU N N 118.48 0.200 1 - 202 64 ALA H H 7.91 0.020 1 - 203 64 ALA CA C 55.58 0.200 1 - 204 64 ALA N N 123.33 0.200 1 - 205 65 LYS C C 178.03 0.200 1 - 206 65 LYS CB C 32.33 0.200 1 - 207 66 LYS H H 7.01 0.020 1 - 208 66 LYS C C 178.27 0.200 1 - 209 66 LYS CA C 58.61 0.200 1 - 210 66 LYS CB C 32.34 0.200 1 - 211 66 LYS N N 117.10 0.200 1 - 212 67 ILE H H 7.17 0.020 1 - 213 67 ILE C C 176.13 0.200 1 - 214 67 ILE CA C 63.34 0.200 1 - 215 67 ILE CB C 39.33 0.200 1 - 216 67 ILE N N 117.26 0.200 1 - 217 68 LEU H H 8.45 0.020 1 - 218 68 LEU CA C 51.29 0.200 1 - 219 68 LEU N N 119.08 0.200 1 - 220 70 ASN C C 176.12 0.200 1 - 221 70 ASN CB C 38.82 0.200 1 - 222 71 ALA H H 8.94 0.020 1 - 223 71 ALA C C 174.12 0.200 1 - 224 71 ALA CA C 51.39 0.200 1 - 225 71 ALA CB C 18.78 0.200 1 - 226 71 ALA N N 125.22 0.200 1 - 227 72 VAL H H 7.87 0.020 1 - 228 72 VAL C C 174.50 0.200 1 - 229 72 VAL CA C 62.68 0.200 1 - 230 72 VAL N N 119.70 0.200 1 - 231 73 TYR H H 8.31 0.020 1 - 232 73 TYR CA C 57.71 0.200 1 - 233 73 TYR N N 127.31 0.200 1 - 234 79 GLU C C 179.51 0.200 1 - 235 79 GLU CB C 28.23 0.200 1 - 236 80 VAL H H 6.86 0.020 1 - 237 80 VAL C C 178.36 0.200 1 - 238 80 VAL CA C 65.50 0.200 1 - 239 80 VAL CB C 30.82 0.200 1 - 240 80 VAL N N 120.00 0.200 1 - 241 81 TYR H H 6.89 0.020 1 - 242 81 TYR C C 179.28 0.200 1 - 243 81 TYR CA C 57.76 0.200 1 - 244 81 TYR CB C 36.07 0.200 1 - 245 81 TYR N N 120.02 0.200 1 - 246 82 GLN H H 8.80 0.020 1 - 247 82 GLN C C 180.87 0.200 1 - 248 82 GLN CA C 59.04 0.200 1 - 249 82 GLN CB C 28.34 0.200 1 - 250 82 GLN N N 118.02 0.200 1 - 251 83 GLN H H 7.65 0.020 1 - 252 83 GLN C C 179.03 0.200 1 - 253 83 GLN CA C 58.94 0.200 1 - 254 83 GLN CB C 27.89 0.200 1 - 255 83 GLN N N 120.41 0.200 1 - 256 84 VAL H H 7.73 0.020 1 - 257 84 VAL C C 177.98 0.200 1 - 258 84 VAL CA C 66.98 0.200 1 - 259 84 VAL CB C 31.72 0.200 1 - 260 84 VAL N N 119.00 0.200 1 - 261 85 SER H H 8.61 0.020 1 - 262 85 SER C C 177.15 0.200 1 - 263 85 SER CA C 61.84 0.200 1 - 264 85 SER CB C 63.37 0.200 1 - 265 85 SER N N 112.11 0.200 1 - 266 86 SER H H 8.62 0.020 1 - 267 86 SER C C 177.04 0.200 1 - 268 86 SER CA C 62.46 0.200 1 - 269 86 SER N N 113.15 0.200 1 - 270 87 ARG H H 7.51 0.020 1 - 271 87 ARG C C 180.55 0.200 1 - 272 87 ARG CA C 60.99 0.200 1 - 273 87 ARG CB C 30.49 0.200 1 - 274 87 ARG N N 119.87 0.200 1 - 275 88 ILE H H 8.10 0.020 1 - 276 88 ILE C C 178.24 0.200 1 - 277 88 ILE CA C 66.45 0.200 1 - 278 88 ILE N N 121.85 0.200 1 - 279 89 MET H H 9.32 0.020 1 - 280 89 MET C C 179.31 0.200 1 - 281 89 MET CA C 58.21 0.200 1 - 282 89 MET CB C 30.30 0.200 1 - 283 89 MET N N 118.54 0.200 1 - 284 90 ASN H H 7.79 0.020 1 - 285 90 ASN C C 178.08 0.200 1 - 286 90 ASN CA C 56.15 0.200 1 - 287 90 ASN CB C 37.95 0.200 1 - 288 90 ASN N N 116.08 0.200 1 - 289 91 LEU H H 7.55 0.020 1 - 290 91 LEU C C 179.11 0.200 1 - 291 91 LEU CA C 58.31 0.200 1 - 292 91 LEU CB C 41.19 0.200 1 - 293 91 LEU N N 123.19 0.200 1 - 294 92 LEU H H 7.73 0.020 1 - 295 92 LEU CA C 57.78 0.200 1 - 296 92 LEU N N 117.87 0.200 1 - 297 93 ARG C C 177.50 0.200 1 - 298 93 ARG CB C 30.05 0.200 1 - 299 94 GLU H H 7.40 0.020 1 - 300 94 GLU C C 179.22 0.200 1 - 301 94 GLU CA C 58.29 0.200 1 - 302 94 GLU CB C 29.05 0.200 1 - 303 94 GLU N N 116.55 0.200 1 - 304 95 TYR H H 7.76 0.020 1 - 305 95 TYR C C 176.61 0.200 1 - 306 95 TYR CA C 60.85 0.200 1 - 307 95 TYR CB C 39.43 0.200 1 - 308 95 TYR N N 116.73 0.200 1 - 309 96 SER H H 7.21 0.020 1 - 310 96 SER CA C 57.97 0.200 1 - 311 96 SER N N 109.28 0.200 1 - 312 97 GLU C C 177.60 0.200 1 - 313 97 GLU CB C 29.26 0.200 1 - 314 98 LYS H H 8.19 0.020 1 - 315 98 LYS C C 174.01 0.200 1 - 316 98 LYS CA C 55.37 0.200 1 - 317 98 LYS CB C 31.75 0.200 1 - 318 98 LYS N N 123.55 0.200 1 - 319 99 ILE H H 7.58 0.020 1 - 320 99 ILE C C 174.02 0.200 1 - 321 99 ILE CA C 58.53 0.200 1 - 322 99 ILE N N 121.63 0.200 1 - 323 100 GLU H H 9.27 0.020 1 - 324 100 GLU C C 175.37 0.200 1 - 325 100 GLU CA C 54.73 0.200 1 - 326 100 GLU CB C 32.15 0.200 1 - 327 100 GLU N N 129.12 0.200 1 - 328 101 ILE H H 8.81 0.020 1 - 329 101 ILE C C 174.96 0.200 1 - 330 101 ILE CA C 62.06 0.200 1 - 331 101 ILE N N 129.30 0.200 1 - 332 102 ALA H H 9.76 0.020 1 - 333 102 ALA CA C 52.52 0.200 1 - 334 102 ALA N N 119.08 0.200 1 - 335 103 SER C C 177.79 0.200 1 - 336 104 ILE H H 7.94 0.020 1 - 337 104 ILE C C 173.81 0.200 1 - 338 104 ILE CA C 62.46 0.200 1 - 339 104 ILE CB C 38.80 0.200 1 - 340 104 ILE N N 118.24 0.200 1 - 341 105 ASP H H 8.00 0.020 1 - 342 105 ASP C C 173.54 0.200 1 - 343 105 ASP CA C 50.68 0.200 1 - 344 105 ASP CB C 41.03 0.200 1 - 345 105 ASP N N 116.51 0.200 1 - 346 106 GLU H H 6.34 0.020 1 - 347 106 GLU C C 175.06 0.200 1 - 348 106 GLU CA C 54.99 0.200 1 - 349 106 GLU CB C 30.81 0.200 1 - 350 106 GLU N N 114.32 0.200 1 - 351 107 ALA H H 8.06 0.020 1 - 352 107 ALA C C 174.54 0.200 1 - 353 107 ALA CA C 51.03 0.200 1 - 354 107 ALA CB C 23.15 0.200 1 - 355 107 ALA N N 122.53 0.200 1 - 356 108 TYR H H 8.95 0.020 1 - 357 108 TYR C C 175.36 0.200 1 - 358 108 TYR CA C 57.24 0.200 1 - 359 108 TYR CB C 41.40 0.200 1 - 360 108 TYR N N 116.92 0.200 1 - 361 109 LEU H H 10.00 0.020 1 - 362 109 LEU C C 175.57 0.200 1 - 363 109 LEU CA C 54.91 0.200 1 - 364 109 LEU CB C 45.21 0.200 1 - 365 109 LEU N N 124.12 0.200 1 - 366 110 ASP H H 8.27 0.020 1 - 367 110 ASP C C 178.82 0.200 1 - 368 110 ASP CA C 53.85 0.200 1 - 369 110 ASP N N 122.71 0.200 1 - 370 111 ILE H H 8.23 0.020 1 - 371 111 ILE C C 176.48 0.200 1 - 372 111 ILE CA C 60.75 0.200 1 - 373 111 ILE CB C 40.09 0.200 1 - 374 111 ILE N N 120.52 0.200 1 - 375 112 SER H H 8.84 0.020 1 - 376 112 SER CA C 62.65 0.200 1 - 377 112 SER N N 119.93 0.200 1 - 378 113 ASP C C 176.61 0.200 1 - 379 113 ASP CB C 40.66 0.200 1 - 380 114 LYS H H 7.86 0.020 1 - 381 114 LYS C C 176.47 0.200 1 - 382 114 LYS CA C 55.49 0.200 1 - 383 114 LYS CB C 34.33 0.200 1 - 384 114 LYS N N 117.19 0.200 1 - 385 115 VAL H H 7.26 0.020 1 - 386 115 VAL C C 175.12 0.200 1 - 387 115 VAL CA C 58.26 0.200 1 - 388 115 VAL N N 109.11 0.200 1 - 389 116 ARG H H 8.90 0.020 1 - 390 116 ARG C C 176.47 0.200 1 - 391 116 ARG CA C 56.77 0.200 1 - 392 116 ARG CB C 31.64 0.200 1 - 393 116 ARG N N 118.49 0.200 1 - 394 117 ASP H H 7.25 0.020 1 - 395 117 ASP CA C 52.58 0.200 1 - 396 117 ASP N N 113.68 0.200 1 - 397 118 TYR C C 178.37 0.200 1 - 398 118 TYR CB C 38.40 0.200 1 - 399 119 ARG H H 8.19 0.020 1 - 400 119 ARG C C 179.44 0.200 1 - 401 119 ARG CA C 59.52 0.200 1 - 402 119 ARG CB C 28.86 0.200 1 - 403 119 ARG N N 123.90 0.200 1 - 404 120 GLU H H 8.70 0.020 1 - 405 120 GLU C C 180.74 0.200 1 - 406 120 GLU CA C 59.59 0.200 1 - 407 120 GLU CB C 30.22 0.200 1 - 408 120 GLU N N 120.49 0.200 1 - 409 121 ALA H H 8.11 0.020 1 - 410 121 ALA C C 177.70 0.200 1 - 411 121 ALA CA C 55.60 0.200 1 - 412 121 ALA CB C 19.62 0.200 1 - 413 121 ALA N N 120.92 0.200 1 - 414 122 TYR H H 8.28 0.020 1 - 415 122 TYR C C 176.48 0.200 1 - 416 122 TYR CA C 61.85 0.200 1 - 417 122 TYR CB C 38.12 0.200 1 - 418 122 TYR N N 120.01 0.200 1 - 419 123 ASN H H 7.73 0.020 1 - 420 123 ASN C C 178.49 0.200 1 - 421 123 ASN CA C 56.30 0.200 1 - 422 123 ASN CB C 37.81 0.200 1 - 423 123 ASN N N 117.05 0.200 1 - 424 124 LEU H H 8.05 0.020 1 - 425 124 LEU C C 178.71 0.200 1 - 426 124 LEU CA C 57.89 0.200 1 - 427 124 LEU CB C 41.99 0.200 1 - 428 124 LEU N N 123.76 0.200 1 - 429 125 GLY H H 8.61 0.020 1 - 430 125 GLY C C 174.97 0.200 1 - 431 125 GLY CA C 47.90 0.200 1 - 432 125 GLY N N 107.00 0.200 1 - 433 126 LEU H H 7.97 0.020 1 - 434 126 LEU C C 179.04 0.200 1 - 435 126 LEU CA C 57.84 0.200 1 - 436 126 LEU N N 121.44 0.200 1 - 437 127 GLU H H 7.65 0.020 1 - 438 127 GLU C C 179.11 0.200 1 - 439 127 GLU CA C 59.98 0.200 1 - 440 127 GLU N N 121.61 0.200 1 - 441 128 ILE H H 8.23 0.020 1 - 442 128 ILE C C 177.79 0.200 1 - 443 128 ILE CA C 66.25 0.200 1 - 444 128 ILE N N 120.52 0.200 1 - 445 129 LYS H H 7.93 0.020 1 - 446 129 LYS C C 175.90 0.200 1 - 447 129 LYS CA C 60.01 0.200 1 - 448 129 LYS CB C 31.13 0.200 1 - 449 129 LYS N N 118.24 0.200 1 - 450 130 ASN H H 8.36 0.020 1 - 451 130 ASN C C 177.60 0.200 1 - 452 130 ASN CA C 56.37 0.200 1 - 453 130 ASN CB C 37.96 0.200 1 - 454 130 ASN N N 118.89 0.200 1 - 455 131 LYS H H 8.63 0.020 1 - 456 131 LYS C C 180.01 0.200 1 - 457 131 LYS CA C 58.95 0.200 1 - 458 131 LYS CB C 31.71 0.200 1 - 459 131 LYS N N 122.89 0.200 1 - 460 132 ILE H H 8.23 0.020 1 - 461 132 ILE C C 178.60 0.200 1 - 462 132 ILE CA C 66.36 0.200 1 - 463 132 ILE CB C 41.93 0.200 1 - 464 132 ILE N N 119.02 0.200 1 - 465 133 LEU H H 7.65 0.020 1 - 466 133 LEU C C 180.21 0.200 1 - 467 133 LEU CA C 58.43 0.200 1 - 468 133 LEU N N 121.61 0.200 1 - 469 134 GLU H H 8.28 0.020 1 - 470 134 GLU C C 178.55 0.200 1 - 471 134 GLU CA C 59.52 0.200 1 - 472 134 GLU CB C 29.84 0.200 1 - 473 134 GLU N N 119.75 0.200 1 - 474 135 LYS H H 8.20 0.020 1 - 475 135 LYS C C 178.46 0.200 1 - 476 135 LYS CA C 58.06 0.200 1 - 477 135 LYS CB C 33.31 0.200 1 - 478 135 LYS N N 115.14 0.200 1 - 479 136 GLU H H 8.20 0.020 1 - 480 136 GLU C C 175.92 0.200 1 - 481 136 GLU CA C 54.45 0.200 1 - 482 136 GLU CB C 30.90 0.200 1 - 483 136 GLU N N 113.94 0.200 1 - 484 137 LYS H H 7.66 0.020 1 - 485 137 LYS C C 173.97 0.200 1 - 486 137 LYS CA C 57.76 0.200 1 - 487 137 LYS CB C 28.44 0.200 1 - 488 137 LYS N N 112.88 0.200 1 - 489 138 ILE H H 6.28 0.020 1 - 490 138 ILE C C 175.72 0.200 1 - 491 138 ILE CA C 57.11 0.200 1 - 492 138 ILE CB C 40.59 0.200 1 - 493 138 ILE N N 114.44 0.200 1 - 494 139 THR H H 10.11 0.020 1 - 495 139 THR C C 174.20 0.200 1 - 496 139 THR CA C 61.45 0.200 1 - 497 139 THR N N 118.35 0.200 1 - 498 140 VAL H H 7.43 0.020 1 - 499 140 VAL C C 173.86 0.200 1 - 500 140 VAL CA C 58.12 0.200 1 - 501 140 VAL N N 112.78 0.200 1 - 502 141 THR H H 8.92 0.020 1 - 503 141 THR C C 173.22 0.200 1 - 504 141 THR CA C 62.20 0.200 1 - 505 141 THR CB C 70.42 0.200 1 - 506 141 THR N N 118.57 0.200 1 - 507 142 VAL H H 7.73 0.020 1 - 508 142 VAL C C 174.77 0.200 1 - 509 142 VAL CA C 59.73 0.200 1 - 510 142 VAL N N 125.59 0.200 1 - 511 143 GLY H H 9.40 0.020 1 - 512 143 GLY C C 173.31 0.200 1 - 513 143 GLY CA C 44.08 0.200 1 - 514 143 GLY N N 114.57 0.200 1 - 515 144 ILE H H 8.56 0.020 1 - 516 144 ILE C C 175.94 0.200 1 - 517 144 ILE CA C 59.85 0.200 1 - 518 144 ILE N N 123.96 0.200 1 - 519 145 SER H H 8.69 0.020 1 - 520 145 SER C C 175.01 0.200 1 - 521 145 SER CA C 57.37 0.200 1 - 522 145 SER CB C 63.45 0.200 1 - 523 145 SER N N 117.47 0.200 1 - 524 146 LYS H H 8.81 0.020 1 - 525 146 LYS C C 174.96 0.200 1 - 526 146 LYS CA C 55.98 0.200 1 - 527 146 LYS CB C 32.15 0.200 1 - 528 146 LYS N N 116.51 0.200 1 - 529 147 ASN H H 7.57 0.020 1 - 530 147 ASN CA C 52.03 0.200 1 - 531 147 ASN N N 110.86 0.200 1 - 532 148 LYS C C 177.67 0.200 1 - 533 148 LYS CB C 32.34 0.200 1 - 534 149 VAL H H 7.17 0.020 1 - 535 149 VAL C C 177.97 0.200 1 - 536 149 VAL CA C 66.35 0.200 1 - 537 149 VAL N N 118.83 0.200 1 - 538 150 PHE H H 8.10 0.020 1 - 539 150 PHE C C 177.76 0.200 1 - 540 150 PHE CA C 61.42 0.200 1 - 541 150 PHE CB C 39.44 0.200 1 - 542 150 PHE N N 115.49 0.200 1 - 543 151 ALA H H 7.92 0.020 1 - 544 151 ALA C C 178.15 0.200 1 - 545 151 ALA CA C 55.76 0.200 1 - 546 151 ALA CB C 18.21 0.200 1 - 547 151 ALA N N 123.31 0.200 1 - 548 152 LYS H H 7.31 0.020 1 - 549 152 LYS C C 178.37 0.200 1 - 550 152 LYS CA C 59.11 0.200 1 - 551 152 LYS CB C 29.53 0.200 1 - 552 152 LYS N N 119.43 0.200 1 - 553 153 ILE H H 7.79 0.020 1 - 554 153 ILE C C 177.81 0.200 1 - 555 153 ILE CA C 65.57 0.200 1 - 556 153 ILE N N 119.80 0.200 1 - 557 154 ALA H H 8.06 0.020 1 - 558 154 ALA C C 178.66 0.200 1 - 559 154 ALA CA C 55.66 0.200 1 - 560 154 ALA CB C 17.36 0.200 1 - 561 154 ALA N N 120.51 0.200 1 - 562 155 ALA H H 7.48 0.020 1 - 563 155 ALA C C 179.93 0.200 1 - 564 155 ALA CA C 54.78 0.200 1 - 565 155 ALA CB C 18.48 0.200 1 - 566 155 ALA N N 118.55 0.200 1 - 567 156 ASP H H 8.56 0.020 1 - 568 156 ASP C C 179.58 0.200 1 - 569 156 ASP CA C 57.79 0.200 1 - 570 156 ASP CB C 40.14 0.200 1 - 571 156 ASP N N 119.47 0.200 1 - 572 157 MET H H 7.92 0.020 1 - 573 157 MET C C 177.03 0.200 1 - 574 157 MET CA C 57.95 0.200 1 - 575 157 MET CB C 33.53 0.200 1 - 576 157 MET N N 116.33 0.200 1 - 577 158 ALA H H 7.59 0.020 1 - 578 158 ALA C C 176.34 0.200 1 - 579 158 ALA CA C 51.68 0.200 1 - 580 158 ALA CB C 21.08 0.200 1 - 581 158 ALA N N 121.87 0.200 1 - 582 159 LYS H H 7.28 0.020 1 - 583 159 LYS CA C 54.82 0.200 1 - 584 159 LYS N N 118.47 0.200 1 - 585 161 ASN C C 176.76 0.200 1 - 586 161 ASN CB C 36.83 0.200 1 - 587 162 GLY H H 7.84 0.020 1 - 588 162 GLY C C 174.25 0.200 1 - 589 162 GLY CA C 44.29 0.200 1 - 590 162 GLY N N 105.85 0.200 1 - 591 163 ILE H H 8.24 0.020 1 - 592 163 ILE C C 173.08 0.200 1 - 593 163 ILE CA C 59.92 0.200 1 - 594 163 ILE CB C 39.73 0.200 1 - 595 163 ILE N N 117.69 0.200 1 - 596 164 LYS H H 8.19 0.020 1 - 597 164 LYS C C 173.37 0.200 1 - 598 164 LYS CA C 55.42 0.200 1 - 599 164 LYS CB C 36.51 0.200 1 - 600 164 LYS N N 127.59 0.200 1 - 601 165 VAL H H 8.61 0.020 1 - 602 165 VAL C C 176.20 0.200 1 - 603 165 VAL CA C 60.01 0.200 1 - 604 165 VAL CB C 27.52 0.200 1 - 605 165 VAL N N 126.68 0.200 1 - 606 166 ILE H H 8.60 0.020 1 - 607 166 ILE C C 174.85 0.200 1 - 608 166 ILE CA C 61.07 0.200 1 - 609 166 ILE N N 127.74 0.200 1 - 610 167 ASP H H 8.38 0.020 1 - 611 167 ASP C C 175.27 0.200 1 - 612 167 ASP CA C 52.47 0.200 1 - 613 167 ASP CB C 37.86 0.200 1 - 614 167 ASP N N 128.30 0.200 1 - 615 168 ASP H H 6.78 0.020 1 - 616 168 ASP C C 179.05 0.200 1 - 617 168 ASP CA C 51.41 0.200 1 - 618 168 ASP CB C 40.58 0.200 1 - 619 168 ASP N N 120.06 0.200 1 - 620 169 GLU H H 7.83 0.020 1 - 621 169 GLU C C 179.21 0.200 1 - 622 169 GLU CA C 58.94 0.200 1 - 623 169 GLU CB C 29.13 0.200 1 - 624 169 GLU N N 119.14 0.200 1 - 625 170 GLU H H 8.18 0.020 1 - 626 170 GLU C C 179.05 0.200 1 - 627 170 GLU CA C 58.98 0.200 1 - 628 170 GLU CB C 28.83 0.200 1 - 629 170 GLU N N 123.58 0.200 1 - 630 171 VAL H H 8.25 0.020 1 - 631 171 VAL C C 176.74 0.200 1 - 632 171 VAL CA C 67.22 0.200 1 - 633 171 VAL N N 121.08 0.200 1 - 634 172 LYS H H 6.81 0.020 1 - 635 172 LYS C C 179.34 0.200 1 - 636 172 LYS CA C 59.57 0.200 1 - 637 172 LYS CB C 32.09 0.200 1 - 638 172 LYS N N 114.86 0.200 1 - 639 173 ARG H H 7.17 0.020 1 - 640 173 ARG C C 178.90 0.200 1 - 641 173 ARG CA C 59.32 0.200 1 - 642 173 ARG CB C 30.07 0.200 1 - 643 173 ARG N N 117.90 0.200 1 - 644 174 LEU H H 8.57 0.020 1 - 645 174 LEU C C 179.73 0.200 1 - 646 174 LEU CA C 57.96 0.200 1 - 647 174 LEU CB C 42.08 0.200 1 - 648 174 LEU N N 120.98 0.200 1 - 649 175 ILE H H 8.26 0.020 1 - 650 175 ILE C C 176.35 0.200 1 - 651 175 ILE CA C 66.23 0.200 1 - 652 175 ILE CB C 38.54 0.200 1 - 653 175 ILE N N 118.31 0.200 1 - 654 176 ARG H H 6.90 0.020 1 - 655 176 ARG C C 176.82 0.200 1 - 656 176 ARG CA C 57.97 0.200 1 - 657 176 ARG CB C 30.68 0.200 1 - 658 176 ARG N N 113.95 0.200 1 - 659 177 GLU H H 7.65 0.020 1 - 660 177 GLU C C 177.69 0.200 1 - 661 177 GLU CA C 56.90 0.200 1 - 662 177 GLU CB C 32.15 0.200 1 - 663 177 GLU N N 115.32 0.200 1 - 664 178 LEU H H 8.38 0.020 1 - 665 178 LEU C C 176.52 0.200 1 - 666 178 LEU CA C 55.96 0.200 1 - 667 178 LEU CB C 43.55 0.200 1 - 668 178 LEU N N 124.40 0.200 1 - 669 179 ASP H H 8.93 0.020 1 - 670 179 ASP C C 178.34 0.200 1 - 671 179 ASP CA C 54.75 0.200 1 - 672 179 ASP CB C 41.83 0.200 1 - 673 179 ASP N N 128.24 0.200 1 - 674 180 ILE H H 8.13 0.020 1 - 675 180 ILE C C 175.90 0.200 1 - 676 180 ILE CA C 62.42 0.200 1 - 677 180 ILE CB C 37.99 0.200 1 - 678 180 ILE N N 125.26 0.200 1 - 679 181 ALA H H 8.38 0.020 1 - 680 181 ALA C C 178.30 0.200 1 - 681 181 ALA CA C 53.53 0.200 1 - 682 181 ALA CB C 18.37 0.200 1 - 683 181 ALA N N 118.87 0.200 1 - 684 182 ASP H H 7.74 0.020 1 - 685 182 ASP C C 176.05 0.200 1 - 686 182 ASP CA C 54.25 0.200 1 - 687 182 ASP CB C 41.62 0.200 1 - 688 182 ASP N N 116.45 0.200 1 - 689 183 VAL H H 7.29 0.020 1 - 690 183 VAL CA C 61.03 0.200 1 - 691 183 VAL N N 122.64 0.200 1 - 692 187 GLY C C 174.12 0.200 1 - 693 188 ASN H H 8.05 0.020 1 - 694 188 ASN C C 180.01 0.200 1 - 695 188 ASN CA C 53.51 0.200 1 - 696 188 ASN N N 120.87 0.200 1 - 697 189 ILE H H 8.25 0.020 1 - 698 189 ILE CA C 66.28 0.200 1 - 699 189 ILE N N 118.60 0.200 1 - 700 190 THR C C 175.95 0.200 1 - 701 190 THR CB C 68.06 0.200 1 - 702 191 ALA H H 8.21 0.020 1 - 703 191 ALA C C 179.48 0.200 1 - 704 191 ALA CA C 55.84 0.200 1 - 705 191 ALA CB C 17.55 0.200 1 - 706 191 ALA N N 122.31 0.200 1 - 707 192 GLU H H 8.01 0.020 1 - 708 192 GLU C C 179.39 0.200 1 - 709 192 GLU CA C 59.66 0.200 1 - 710 192 GLU CB C 29.18 0.200 1 - 711 192 GLU N N 117.82 0.200 1 - 712 193 LYS H H 7.64 0.020 1 - 713 193 LYS C C 179.11 0.200 1 - 714 193 LYS CA C 59.80 0.200 1 - 715 193 LYS CB C 32.31 0.200 1 - 716 193 LYS N N 119.47 0.200 1 - 717 194 LEU H H 7.74 0.020 1 - 718 194 LEU C C 179.53 0.200 1 - 719 194 LEU CA C 57.78 0.200 1 - 720 194 LEU CB C 40.37 0.200 1 - 721 194 LEU N N 117.51 0.200 1 - 722 195 LYS H H 8.29 0.020 1 - 723 195 LYS C C 181.51 0.200 1 - 724 195 LYS CA C 59.93 0.200 1 - 725 195 LYS CB C 31.94 0.200 1 - 726 195 LYS N N 121.79 0.200 1 - 727 196 LYS H H 7.64 0.020 1 - 728 196 LYS C C 178.15 0.200 1 - 729 196 LYS CA C 58.94 0.200 1 - 730 196 LYS CB C 31.85 0.200 1 - 731 196 LYS N N 120.23 0.200 1 - 732 197 LEU H H 7.29 0.020 1 - 733 197 LEU C C 176.83 0.200 1 - 734 197 LEU CA C 54.43 0.200 1 - 735 197 LEU CB C 42.55 0.200 1 - 736 197 LEU N N 118.10 0.200 1 - 737 198 GLY H H 7.74 0.020 1 - 738 198 GLY C C 173.81 0.200 1 - 739 198 GLY CA C 45.08 0.200 1 - 740 198 GLY N N 106.45 0.200 1 - 741 199 ILE H H 7.66 0.020 1 - 742 199 ILE C C 172.61 0.200 1 - 743 199 ILE CA C 59.98 0.200 1 - 744 199 ILE N N 122.20 0.200 1 - 745 200 ASN H H 8.52 0.020 1 - 746 200 ASN C C 175.40 0.200 1 - 747 200 ASN CA C 54.68 0.200 1 - 748 200 ASN CB C 42.29 0.200 1 - 749 200 ASN N N 122.94 0.200 1 - 750 201 LYS H H 8.55 0.020 1 - 751 201 LYS C C 178.69 0.200 1 - 752 201 LYS CA C 52.88 0.200 1 - 753 201 LYS CB C 35.37 0.200 1 - 754 201 LYS N N 120.24 0.200 1 - 755 202 LEU H H 8.94 0.020 1 - 756 202 LEU C C 179.60 0.200 1 - 757 202 LEU CA C 59.27 0.200 1 - 758 202 LEU N N 122.92 0.200 1 - 759 203 VAL H H 7.88 0.020 1 - 760 203 VAL C C 176.42 0.200 1 - 761 203 VAL CA C 64.38 0.200 1 - 762 203 VAL CB C 31.18 0.200 1 - 763 203 VAL N N 115.55 0.200 1 - 764 204 ASP H H 7.71 0.020 1 - 765 204 ASP C C 179.08 0.200 1 - 766 204 ASP CA C 56.98 0.200 1 - 767 204 ASP CB C 41.71 0.200 1 - 768 204 ASP N N 122.76 0.200 1 - 769 205 THR H H 7.83 0.020 1 - 770 205 THR C C 174.69 0.200 1 - 771 205 THR CA C 65.42 0.200 1 - 772 205 THR CB C 69.06 0.200 1 - 773 205 THR N N 110.95 0.200 1 - 774 206 LEU H H 7.14 0.020 1 - 775 206 LEU C C 178.36 0.200 1 - 776 206 LEU CA C 55.48 0.200 1 - 777 206 LEU CB C 41.12 0.200 1 - 778 206 LEU N N 116.06 0.200 1 - 779 207 SER H H 7.57 0.020 1 - 780 207 SER C C 173.14 0.200 1 - 781 207 SER CA C 58.76 0.200 1 - 782 207 SER CB C 64.51 0.200 1 - 783 207 SER N N 112.96 0.200 1 - 784 208 ILE H H 6.94 0.020 1 - 785 208 ILE C C 174.37 0.200 1 - 786 208 ILE CA C 58.38 0.200 1 - 787 208 ILE CB C 40.21 0.200 1 - 788 208 ILE N N 119.45 0.200 1 - 789 209 GLU H H 8.68 0.020 1 - 790 209 GLU CA C 57.68 0.200 1 - 791 209 GLU N N 126.46 0.200 1 - 792 210 PHE C C 177.32 0.200 1 - 793 210 PHE CB C 39.13 0.200 1 - 794 211 ASP H H 8.93 0.020 1 - 795 211 ASP C C 179.45 0.200 1 - 796 211 ASP CA C 57.74 0.200 1 - 797 211 ASP CB C 40.41 0.200 1 - 798 211 ASP N N 116.27 0.200 1 - 799 212 LYS H H 7.17 0.020 1 - 800 212 LYS C C 178.96 0.200 1 - 801 212 LYS CA C 58.54 0.200 1 - 802 212 LYS CB C 32.06 0.200 1 - 803 212 LYS N N 119.54 0.200 1 - 804 213 LEU H H 7.46 0.020 1 - 805 213 LEU C C 178.89 0.200 1 - 806 213 LEU CA C 58.08 0.200 1 - 807 213 LEU CB C 42.14 0.200 1 - 808 213 LEU N N 121.22 0.200 1 - 809 214 LYS H H 8.51 0.020 1 - 810 214 LYS C C 179.09 0.200 1 - 811 214 LYS CA C 58.85 0.200 1 - 812 214 LYS CB C 31.20 0.200 1 - 813 214 LYS N N 118.49 0.200 1 - 814 215 GLY H H 7.57 0.020 1 - 815 215 GLY C C 174.53 0.200 1 - 816 215 GLY CA C 46.38 0.200 1 - 817 215 GLY N N 106.85 0.200 1 - 818 216 MET H H 7.33 0.020 1 - 819 216 MET C C 177.86 0.200 1 - 820 216 MET CA C 57.40 0.200 1 - 821 216 MET CB C 34.39 0.200 1 - 822 216 MET N N 117.63 0.200 1 - 823 217 ILE H H 7.57 0.020 1 - 824 217 ILE C C 176.22 0.200 1 - 825 217 ILE CA C 60.55 0.200 1 - 826 217 ILE CB C 40.05 0.200 1 - 827 217 ILE N N 106.85 0.200 1 - 828 218 GLY H H 7.83 0.020 1 - 829 218 GLY CA C 44.61 0.200 1 - 830 218 GLY N N 113.42 0.200 1 - 831 219 GLU C C 177.76 0.200 1 - 832 219 GLU CB C 28.18 0.200 1 - 833 220 ALA H H 7.39 0.020 1 - 834 220 ALA C C 180.09 0.200 1 - 835 220 ALA CA C 54.22 0.200 1 - 836 220 ALA N N 117.62 0.200 1 - 837 221 LYS H H 8.34 0.020 1 - 838 221 LYS C C 178.36 0.200 1 - 839 221 LYS CA C 58.67 0.200 1 - 840 221 LYS CB C 31.56 0.200 1 - 841 221 LYS N N 119.48 0.200 1 - 842 222 ALA H H 7.89 0.020 1 - 843 222 ALA C C 178.72 0.200 1 - 844 222 ALA CA C 56.21 0.200 1 - 845 222 ALA CB C 18.29 0.200 1 - 846 222 ALA N N 120.89 0.200 1 - 847 223 LYS H H 8.59 0.020 1 - 848 223 LYS C C 179.43 0.200 1 - 849 223 LYS CA C 60.14 0.200 1 - 850 223 LYS CB C 32.19 0.200 1 - 851 223 LYS N N 116.56 0.200 1 - 852 224 TYR H H 7.76 0.020 1 - 853 224 TYR C C 176.73 0.200 1 - 854 224 TYR CA C 60.13 0.200 1 - 855 224 TYR CB C 38.27 0.200 1 - 856 224 TYR N N 121.22 0.200 1 - 857 225 LEU H H 8.01 0.020 1 - 858 225 LEU C C 178.58 0.200 1 - 859 225 LEU CA C 58.08 0.200 1 - 860 225 LEU CB C 42.37 0.200 1 - 861 225 LEU N N 117.82 0.200 1 - 862 226 ILE H H 8.10 0.020 1 - 863 226 ILE C C 178.06 0.200 1 - 864 226 ILE CA C 64.10 0.200 1 - 865 226 ILE CB C 37.45 0.200 1 - 866 226 ILE N N 116.60 0.200 1 - 867 227 SER H H 7.98 0.020 1 - 868 227 SER C C 176.63 0.200 1 - 869 227 SER CA C 62.31 0.200 1 - 870 227 SER N N 115.91 0.200 1 - 871 228 LEU H H 7.56 0.020 1 - 872 228 LEU C C 179.32 0.200 1 - 873 228 LEU CA C 57.64 0.200 1 - 874 228 LEU CB C 43.42 0.200 1 - 875 228 LEU N N 122.74 0.200 1 - 876 229 ALA H H 8.16 0.020 1 - 877 229 ALA C C 177.81 0.200 1 - 878 229 ALA CA C 54.34 0.200 1 - 879 229 ALA CB C 18.52 0.200 1 - 880 229 ALA N N 120.06 0.200 1 - 881 230 ARG H H 7.83 0.020 1 - 882 230 ARG CA C 56.46 0.200 1 - 883 230 ARG N N 113.42 0.200 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr16940.str.corr b/train_model/shifts/bmr16940.str.corr deleted file mode 100644 index a54c7a6..0000000 --- a/train_model/shifts/bmr16940.str.corr +++ /dev/null @@ -1,1423 +0,0 @@ -data_16940 - -#Corrected using PDB structure: 2BDYA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -#348 C CB 54.55 41.71 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -#362 A H 6.52 8.53 -#363 H H 10.51 8.17 -#409 R H 11.26 7.93 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A 2.82 2.93 N/A 0.05 0.05 -# -#bmr16940.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr16940.str file): -#HA CA CB CO N HN -#N/A +2.88 +2.88 N/A +0.05 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A +/-0.15 +/-0.20 N/A +/-0.28 +/-0.05 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A 0.959 0.989 N/A 0.859 0.707 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A 0.968 1.217 N/A 1.814 0.336 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Backbone 1H, 13C, 15N assignments for hirugen bound PPACKed thrombin -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Lechtenberg Bernhard C. . - 2 Johnson Daniel J.D. . - 3 Freund Stefan M. . - 4 Huntington James A. . - - stop_ - - _BMRB_accession_number 16940 - _BMRB_flat_file_name bmr16940.str - _Entry_type new - _Submission_date 2010-05-20 - _Accession_date 2010-05-20 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details . - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '13C chemical shifts' 525 - '1H chemical shifts' 253 - '15N chemical shifts' 253 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2010-07-26 original author . - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title 'NMR Resonance Assignments of Thrombin reveal the conformational and dynamic effects of ligation' - _Citation_status published - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Lechtenberg Bernhard C. . - 2 Johnson Daniel J.D. . - 3 Freund Stefan M. . - 4 Huntington James A. . - - stop_ - - _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' - _Journal_volume . - _Journal_issue . - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first . - _Page_last . - _Year . - _Details . - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name Thrombin - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - Thrombin $Thrombin - Hirugen $Hirugen - PPACK $PPACK - Sodium $NA - - stop_ - - _System_molecular_weight . - _System_physical_state native - _System_oligomer_state ? - _System_paramagnetic no - _System_thiol_state . - _Database_query_date . - _Details . - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_Thrombin - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common Thrombin - _Molecular_mass 33810 - _Mol_thiol_state 'all disulfide bound' - - loop_ - _Biological_function - - 'Thrombin is the main protease of the blood coagulation system' - - stop_ - - _Details . - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 295 - _Mol_residue_sequence -; -TFGSGEADCGLRPLFEKKSL -EDKTERELLESYIDGRIVEG -SDAEIGMSPWQVMLFRKSPQ -ELLCGASLISDRWVLTAAHC -LLYPPWDKNFTENDLLVRIG -KHSRTRYERNIEKISMLEKI -YIHPRYNWRENLDRDIALMK -LKKPVAFSDYIHPVCLPDRE -TAASLLQAGYKGRVTGWGNL -KETWTANVGKGQPSVLQVVN -LPIVERPVCKDSTRIRITDN -MFCAGYKPDEGKRGDACEGD -SGGPFVMKSPFNNRWYQMGI -VSWGEGCDRDGKYGFYTHVF -RLKKWIQKVIDQFGE -; - - loop_ - _Residue_seq_code - _Residue_author_seq_code - _Residue_label - - 1 285 THR 2 286 PHE 3 287 GLY 4 288 SER 5 289 GLY - 6 290 GLU 7 291 ALA 8 292 ASP 9 293 CYS 10 294 GLY - 11 295 LEU 12 296 ARG 13 297 PRO 14 298 LEU 15 299 PHE - 16 300 GLU 17 301 LYS 18 302 LYS 19 303 SER 20 304 LEU - 21 305 GLU 22 306 ASP 23 307 LYS 24 308 THR 25 309 GLU - 26 310 ARG 27 311 GLU 28 312 LEU 29 313 LEU 30 314 GLU - 31 315 SER 32 316 TYR 33 317 ILE 34 318 ASP 35 319 GLY - 36 320 ARG 37 321 ILE 38 322 VAL 39 323 GLU 40 324 GLY - 41 325 SER 42 326 ASP 43 327 ALA 44 328 GLU 45 329 ILE - 46 330 GLY 47 331 MET 48 332 SER 49 333 PRO 50 334 TRP - 51 335 GLN 52 336 VAL 53 337 MET 54 338 LEU 55 339 PHE - 56 340 ARG 57 341 LYS 58 342 SER 59 343 PRO 60 344 GLN - 61 345 GLU 62 346 LEU 63 347 LEU 64 348 CYS 65 349 GLY - 66 350 ALA 67 351 SER 68 352 LEU 69 353 ILE 70 354 SER - 71 355 ASP 72 356 ARG 73 357 TRP 74 358 VAL 75 359 LEU - 76 360 THR 77 361 ALA 78 362 ALA 79 363 HIS 80 364 CYS - 81 365 LEU 82 366 LEU 83 367 TYR 84 368 PRO 85 369 PRO - 86 370 TRP 87 371 ASP 88 372 LYS 89 373 ASN 90 374 PHE - 91 375 THR 92 376 GLU 93 377 ASN 94 378 ASP 95 379 LEU - 96 380 LEU 97 381 VAL 98 382 ARG 99 383 ILE 100 384 GLY - 101 385 LYS 102 386 HIS 103 387 SER 104 388 ARG 105 389 THR - 106 390 ARG 107 391 TYR 108 392 GLU 109 393 ARG 110 394 ASN - 111 395 ILE 112 396 GLU 113 397 LYS 114 398 ILE 115 399 SER - 116 400 MET 117 401 LEU 118 402 GLU 119 403 LYS 120 404 ILE - 121 405 TYR 122 406 ILE 123 407 HIS 124 408 PRO 125 409 ARG - 126 410 TYR 127 411 ASN 128 412 TRP 129 413 ARG 130 414 GLU - 131 415 ASN 132 416 LEU 133 417 ASP 134 418 ARG 135 419 ASP - 136 420 ILE 137 421 ALA 138 422 LEU 139 423 MET 140 424 LYS - 141 425 LEU 142 426 LYS 143 427 LYS 144 428 PRO 145 429 VAL - 146 430 ALA 147 431 PHE 148 432 SER 149 433 ASP 150 434 TYR - 151 435 ILE 152 436 HIS 153 437 PRO 154 438 VAL 155 439 CYS - 156 440 LEU 157 441 PRO 158 442 ASP 159 443 ARG 160 444 GLU - 161 445 THR 162 446 ALA 163 447 ALA 164 448 SER 165 449 LEU - 166 450 LEU 167 451 GLN 168 452 ALA 169 453 GLY 170 454 TYR - 171 455 LYS 172 456 GLY 173 457 ARG 174 458 VAL 175 459 THR - 176 460 GLY 177 461 TRP 178 462 GLY 179 463 ASN 180 464 LEU - 181 465 LYS 182 466 GLU 183 467 THR 184 468 TRP 185 469 THR - 186 470 ALA 187 471 ASN 188 472 VAL 189 473 GLY 190 474 LYS - 191 475 GLY 192 476 GLN 193 477 PRO 194 478 SER 195 479 VAL - 196 480 LEU 197 481 GLN 198 482 VAL 199 483 VAL 200 484 ASN - 201 485 LEU 202 486 PRO 203 487 ILE 204 488 VAL 205 489 GLU - 206 490 ARG 207 491 PRO 208 492 VAL 209 493 CYS 210 494 LYS - 211 495 ASP 212 496 SER 213 497 THR 214 498 ARG 215 499 ILE - 216 500 ARG 217 501 ILE 218 502 THR 219 503 ASP 220 504 ASN - 221 505 MET 222 506 PHE 223 507 CYS 224 508 ALA 225 509 GLY - 226 510 TYR 227 511 LYS 228 512 PRO 229 513 ASP 230 514 GLU - 231 515 GLY 232 516 LYS 233 517 ARG 234 518 GLY 235 519 ASP - 236 520 ALA 237 521 CYS 238 522 GLU 239 523 GLY 240 524 ASP - 241 525 SER 242 526 GLY 243 527 GLY 244 528 PRO 245 529 PHE - 246 530 VAL 247 531 MET 248 532 LYS 249 533 SER 250 534 PRO - 251 535 PHE 252 536 ASN 253 537 ASN 254 538 ARG 255 539 TRP - 256 540 TYR 257 541 GLN 258 542 MET 259 543 GLY 260 544 ILE - 261 545 VAL 262 546 SER 263 547 TRP 264 548 GLY 265 549 GLU - 266 550 GLY 267 551 CYS 268 552 ASP 269 553 ARG 270 554 ASP - 271 555 GLY 272 556 LYS 273 557 TYR 274 558 GLY 275 559 PHE - 276 560 TYR 277 561 THR 278 562 HIS 279 563 VAL 280 564 PHE - 281 565 ARG 282 566 LEU 283 567 LYS 284 568 LYS 285 569 TRP - 286 570 ILE 287 571 GLN 288 572 LYS 289 573 VAL 290 574 ILE - 291 575 ASP 292 576 GLN 293 577 PHE 294 578 GLY 295 579 GLU - - stop_ - - _Sequence_homology_query_date 2010-08-01 - _Sequence_homology_query_revised_last_date 2010-08-01 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1A2C "Structure Of Thrombin Inhibited By Aeruginosin298-A From A Blue-Green Alga" 87.80 259 100.00 100.00 1.64e-152 - PDB 1A3B "Complex Of Human Alpha-Thrombin With The Bifunctional Boronate Inhibitor Borolog1" 87.80 259 100.00 100.00 1.64e-152 - PDB 1A3E "Complex Of Human Alpha-Thrombin With The Bifunctional Boronate Inhibitor Borolog2" 87.80 259 100.00 100.00 1.64e-152 - PDB 1A46 "Thrombin Complexed With Hirugen And A Beta-Strand Mimetic Inhibitor" 87.80 259 100.00 100.00 1.64e-152 - PDB 1A4W "Crystal Structures Of Thrombin With Thiazole-Containing Inhibitors: Probes Of The S1' Binding Site" 87.80 259 100.00 100.00 1.64e-152 - PDB 1A5G "Human Thrombin Complexed With Novel Synthetic Peptide Mimetic Inhibitor And Hirugen" 87.80 259 100.00 100.00 1.64e-152 - PDB 1A61 "Thrombin Complexed With A Beta-Mimetic Thiazole-Containing Inhibitor" 87.80 259 100.00 100.00 1.64e-152 - PDB 1ABI "Structure Of The Hirulog 3-Thrombin Complex And Nature Of The S' Subsites Of Substrates And Inhibitors" 87.80 259 100.00 100.00 1.64e-152 - PDB 1ABJ "Structure Of The Hirulog 3-Thrombin Complex And Nature Of The S' Subsites Of Substrates And Inhibitors" 87.80 259 100.00 100.00 1.64e-152 - PDB 1AD8 "Complex Of Thrombin With And Inhibitor Containing A Novel P1 Moiety" 87.80 259 100.00 100.00 1.64e-152 - PDB 1AE8 "Human Alpha-Thrombin Inhibition By Eoc-D-Phe-Pro-Azalys-Onp" 87.80 259 100.00 100.00 1.64e-152 - PDB 1AFE "Human Alpha-Thrombin Inhibition By Cbz-Pro-Azalys-Onp" 87.80 259 100.00 100.00 1.64e-152 - PDB 1AHT "Crystal Structure Of Human Alpha-Thrombin Complexed With Hirugen And P-Amidinophenylpyruvate) At 1.6 Angstroms Resolution" 87.80 259 100.00 100.00 1.64e-152 - PDB 1AI8 "Human Alpha-Thrombin Ternary Complex With The Exosite Inhibitor Hirugen And Active Site Inhibitor Phch2oco-D-Dpa- Pro-Borompg" 87.80 259 100.00 100.00 1.64e-152 - PDB 1AIX "Human Alpha-Thrombin Ternary Complex With Exosite Inhibitor Hirugen And Active Site Inhibitor Phch2oco-D-Dpa-Pro- Boroval" 87.80 259 100.00 100.00 1.64e-152 - PDB 1AWF "Novel Covalent Thrombin Inhibitor From Plant Extract" 87.80 259 100.00 100.00 1.64e-152 - PDB 1AWH "Novel Covalent Thrombin Inhibitor From Plant Extract" 87.80 259 100.00 100.00 1.64e-152 - PDB 1AY6 "Thrombin Inhibitor From Theonalla, Cyclotheanamide-Based Macrocyclic Tripeptide Motif" 87.80 259 100.00 100.00 1.64e-152 - PDB 1B5G "Human Thrombin Complexed With Novel Synthetic Peptide Mimetic Inhibitor And Hirugen" 87.80 259 100.00 100.00 1.64e-152 - PDB 1B7X "Structure Of Human Alpha-Thrombin Y225i Mutant Bound To D- Phe-Pro-Arg-Chloromethylketone" 87.80 259 99.61 99.61 1.45e-151 - PDB 1BA8 "Thrombin Inhibitor With A Rigid Tripeptidyl Aldehydes" 87.80 259 100.00 100.00 1.64e-152 - PDB 1BB0 "Thrombin Inhibitors With Rigid Tripeptidyl Aldehydes" 87.80 259 100.00 100.00 1.64e-152 - PDB 1BCU "Alpha-Thrombin Complexed With Hirugen And Proflavin" 87.80 259 100.00 100.00 1.64e-152 - PDB 1BMM "Human Alpha-Thrombin Complexed With [s-(R,R)]-4- [(Aminoiminomethyl)amino]-N-[[1-[3-Hydroxy-2-[(2- Naphthalenylsulfonyl)amino]-1-Oxopropyl]-2-Pyrrolidinyl] Methyl]butanamide (Bms-186282)" 87.80 259 100.00 100.00 1.64e-152 - PDB 1BMN "Human Alpha-Thrombin Complexed With [s-(R,R)]-1- (Aminoiminomethyl)-N-[[1-[n-[(2-Naphthalenylsulfonyl)-L- Seryl]-Pyrrolidinyl]methyl]-3-Piperidenecarboxamide (Bms- 189090)" 87.80 259 100.00 100.00 1.64e-152 - PDB 1BTH "Structure Of Thrombin Complexed With Bovine Pancreatic Trypsin Inhibitor" 87.80 259 99.23 99.61 9.55e-152 - PDB 1C1U "Recruiting Zinc To Mediate Potent, Specific Inhibition Of Serine Proteases" 87.80 259 100.00 100.00 1.64e-152 - PDB 1C1V "Recruiting Zinc To Mediate Potent, Specific Inhibition Of Serine Proteases" 87.80 259 100.00 100.00 1.64e-152 - PDB 1C1W "Recruiting Zinc To Mediate Potent, Specific Inhibition Of Serine Proteases" 87.80 259 100.00 100.00 1.64e-152 - PDB 1C4U "Selective Non Electrophilic Thrombin Inhibitors With Cyclohexyl Moieties." 87.80 259 100.00 100.00 1.64e-152 - PDB 1C4V "Selective Non Electrophilic Thrombin Inhibitors With Cyclohexyl Moieties." 87.80 259 100.00 100.00 1.64e-152 - PDB 1C4Y "Selective Non-Electrophilic Thrombin Inhibitors" 87.80 259 100.00 100.00 1.64e-152 - PDB 1C5L "Structural Basis For Selectivity Of A Small Molecule, S1- Binding, Sub-Micromolar Inhibitor Of Urokinase Type Plasminogen Activator" 87.80 259 100.00 100.00 1.64e-152 - PDB 1C5N "Structural Basis For Selectivity Of A Small Molecule, S1- Binding, Sub-Micromolar Inhibitor Of Urokinase Type Plasminogen Activator" 87.80 259 100.00 100.00 1.64e-152 - PDB 1C5O "Structural Basis For Selectivity Of A Small Molecule, S1- Binding, Sub-Micromolar Inhibitor Of Urokinase Type Plasminogen Activator" 87.80 259 100.00 100.00 1.64e-152 - PDB 1CA8 "Thrombin Inhibitors With Rigid Tripeptidyl Aldehydes" 87.80 259 100.00 100.00 1.64e-152 - PDB 1D3D "Crystal Structure Of Human Alpha Thrombin In Complex With Benzothiophene Inhibitor 4" 87.12 257 100.00 100.00 2.62e-151 - PDB 1D3P "Crystal Structure Of Human Aplha-Thrombin In Complex With Benzo[b]thiophene Inhibitor 3" 87.80 259 100.00 100.00 1.64e-152 - PDB 1D3Q "Crystal Structure Of Human Alpha Thrombin In Complex With Benzo[b]thiophene Inhibitor 2" 87.80 259 100.00 100.00 1.64e-152 - PDB 1D3T "Crystal Structure Of Human Alpha Thrombin In Complex With Benzo[b]thiophene Inhibitor 1" 87.80 259 100.00 100.00 1.64e-152 - PDB 1D4P "Crystal Structure Of Human Alpha Thrombin In Complex With 5- Amidinoindole-4-Benzylpiperidine Inhibitor" 87.80 259 100.00 100.00 1.64e-152 - PDB 1D6W "Structure Of Thrombin Complexed With Selective Non- Electrophilic Inhibitors Having Cyclohexyl Moieties At P1" 97.29 287 100.00 100.00 4.23e-169 - PDB 1D9I "Structure Of Thrombin Complexed With Selective Non- Electophilic Inhibitors Having Cyclohexyl Moieties At P1" 97.63 288 100.00 100.00 1.16e-169 - PDB 1DE7 "Interaction Of Factor Xiii Activation Peptide With Alpha- Thrombin: Crystal Structure Of The Enzyme-Substrate Complex" 87.80 259 100.00 100.00 1.64e-152 - PDB 1DIT "Complex Of A Divalent Inhibitor With Thrombin" 87.80 259 100.00 100.00 1.64e-152 - PDB 1DM4 "Ser195ala Mutant Of Human Thrombin Complexed With Fibrinopeptide A (7-16)" 88.14 260 99.62 100.00 8.93e-153 - PDB 1DOJ "Crystal Structure Of Human Alpha-ThrombinRwj-51438 Complex At 1.7 A" 100.00 295 100.00 100.00 6.20e-174 - PDB 1DWB "Crystallographic Analysis At 3.0-Angstroms Resolution Of The Binding To Human Thrombin Of Four Active Site-Directed Inhibitors" 87.80 259 100.00 100.00 1.64e-152 - PDB 1DWC "Crystallographic Analysis At 3.0-Angstroms Resolution Of The Binding To Human Thrombin Of Four Active Site-Directed Inhibitors" 87.80 259 100.00 100.00 1.64e-152 - PDB 1DWD "Crystallographic Analysis At 3.0-Angstroms Resolution Of The Binding To Human Thrombin Of Four Active Site-Directed Inhibitors" 87.80 259 100.00 100.00 1.64e-152 - PDB 1DWE "Crystallographic Analysis At 3.0-Angstroms Resolution Of The Binding To Human Thrombin Of Four Active Site-Directed Inhibitors" 87.80 259 100.00 100.00 1.64e-152 - PDB 1DX5 "Crystal Structure Of The Thrombin-Thrombomodulin Complex" 87.80 259 99.61 99.61 7.07e-152 - PDB 1E0F "Crystal Structure Of The Human Alpha-Thrombin-Haemadin Complex: An Exosite Ii-Binding Inhibitor" 87.80 259 99.61 99.61 7.07e-152 - PDB 1EB1 "Complex Structure Of Human Thrombin With N-Methyl-Arginine Inhibitor" 87.12 257 100.00 100.00 2.62e-151 - PDB 1EOJ "Design Of P1' And P3' Residues Of Trivalent Thrombin Inhibitors And Their Crystal Structures" 97.97 289 99.65 99.65 1.75e-169 - PDB 1EOL "Design Of P1' And P3' Residues Of Trivalent Thrombin Inhibitors And Their Crystal Structures" 97.97 289 99.65 99.65 1.75e-169 - PDB 1FPC "Active Site Mimetic Inhibition Of Thrombin" 87.80 259 100.00 100.00 1.64e-152 - PDB 1FPH "The Interaction Of Thrombin With Fibrinogen: A Structural Basis For Its Specificity" 87.80 259 100.00 100.00 1.64e-152 - PDB 1G30 "Thrombin Inhibitor Complex" 87.80 259 100.00 100.00 1.64e-152 - PDB 1G32 "Thrombin Inhibitor Complex" 87.80 259 100.00 100.00 1.64e-152 - PDB 1G37 "Crystal Structure Of Human Alpha-Thrombin Complexed With Bch-10556 And Exosite-Directed Peptide" 97.29 287 100.00 100.00 4.23e-169 - PDB 1GHV "A Novel Serine Protease Inhibition Motif Involving A Multi- Centered Short Hydrogen Bonding Network At The Active Site" 87.12 257 100.00 100.00 2.62e-151 - PDB 1GHW "A Novel Serine Protease Inhibition Motif Involving A Multi- Centered Short Hydrogen Bonding Network At The Active Site" 86.78 257 100.00 100.00 8.57e-151 - PDB 1GHX "A Novel Serine Protease Inhibition Motif Involving A Multi- Centered Short Hydrogen Bonding Network At The Active Site" 87.12 257 100.00 100.00 2.62e-151 - PDB 1GHY "A Novel Serine Protease Inhibition Motif Involving A Multi- Centered Short Hydrogen Bonding Network At The Active Site" 87.12 257 100.00 100.00 2.62e-151 - PDB 1GJ4 "Selectivity At S1, H2o Displacement, Upa, Tpa, Ser190ALA190 PROTEASE, STRUCTURE-Based Drug Design" 86.78 258 100.00 100.00 8.57e-151 - PDB 1GJ5 "Selectivity At S1, H2o Displacement, Upa, Tpa, Ser190ALA190 PROTEASE, STRUCTURE-Based Drug Design" 87.46 258 100.00 100.00 5.19e-152 - PDB 1HAG "The Isomorphous Structures Of Prethrombin2, Hirugen-And Ppack-Thrombin: Changes Accompanying Activation And Exosite Binding To Thrombin" 100.00 295 100.00 100.00 6.20e-174 - PDB 1HAH "The Isomorphous Structures Of Prethrombin2, Hirugen-And Ppack-Thrombin: Changes Accompanying Activation And Exosite Binding To Thrombin" 87.80 259 100.00 100.00 1.64e-152 - PDB 1HAI "The Isomorphous Structures Of Prethrombin2, Hirugen-And Ppack-Thrombin: Changes Accompanying Activation And Exosite Binding To Thrombin" 87.80 259 100.00 100.00 1.64e-152 - PDB 1HAO "Complex Of Human Alpha-Thrombin With A 15mer Oligonucleotide Ggttggtgtggttgg (Based On Nmr Model Of Dna" 87.80 259 100.00 100.00 1.64e-152 - PDB 1HAP "Complex Of Human Alpha-Thrombin With A 15mer Oligonucleotide Ggttggtgtggttgg (Based On X-Ray Model Of Dna)" 87.80 259 100.00 100.00 1.64e-152 - PDB 1HBT "Human Alpha-Thrombin Complexed With A Peptidyl Pyridinium Methyl Ketone Containing Bivalent Inhibitor" 87.80 259 100.00 100.00 1.64e-152 - PDB 1HDT "Structure Of A Retro-Binding Peptide Inhibitor Complexed With Human Alpha-Thrombin" 87.80 259 100.00 100.00 1.64e-152 - PDB 1HGT "Structure Of The Hirugen And Hirulog 1 Complexes Of Alpha- Thrombin" 87.80 259 100.00 100.00 1.64e-152 - PDB 1HLT "The Structure Of A Nonadecapeptide Of The Fifth Egf Domain Of Thrombomodulin Complexed With Thrombin" 87.80 259 100.00 100.00 1.64e-152 - PDB 1HUT "The Structure Of Alpha-Thrombin Inhibited By A 15-Mer Single-Stranded Dna Aptamer" 87.80 259 100.00 100.00 1.64e-152 - PDB 1HXE "Serine Protease" 87.80 259 100.00 100.00 1.64e-152 - PDB 1HXF "Human Thrombin Complex With Hirudin Variant" 87.80 259 100.00 100.00 1.64e-152 - PDB 1IHS "Crystal Structure Of The Complex Of Human Alpha-Thrombin And Non-Hydrolyzable Bifunctional Inhibitors, Hirutonin-2 And Hirutonin-6" 87.80 259 100.00 100.00 1.64e-152 - PDB 1IHT "Crystal Structure Of The Complex Of Human Alpha-Thrombin And Non-Hydrolyzable Bifunctional Inhibitors, Hirutonin-2 And Hirutonin-6" 87.80 259 100.00 100.00 1.64e-152 - PDB 1JMO "Crystal Structure Of The Heparin Cofactor Ii-S195a Thrombin Complex" 88.14 260 99.62 100.00 8.93e-153 - PDB 1JOU "Crystal Structure Of Native S195a Thrombin With An Unoccupied Active Site" 87.80 259 99.61 100.00 3.20e-152 - PDB 1JWT "Crystal Structure Of Thrombin In Complex With A Novel Bicyclic Lactam Inhibitor" 100.00 305 100.00 100.00 6.05e-174 - PDB 1K21 "Human Thrombin-Inhibitor Complex" 87.80 259 100.00 100.00 1.64e-152 - PDB 1K22 "Human Thrombin-Inhibitor Complex" 87.80 259 100.00 100.00 1.64e-152 - PDB 1KTS "Thrombin Inhibitor Complex" 87.80 259 100.00 100.00 1.64e-152 - PDB 1KTT "Thrombin Inhibitor Complex" 87.80 259 100.00 100.00 1.64e-152 - PDB 1LHC "Human Alpha-Thrombin Complexed With Ac-(D)phe-Pro-Boroarg-Oh" 87.80 259 100.00 100.00 1.64e-152 - PDB 1LHD "Human Alpha-Thrombin Complexed With Ac-(D)phe-Pro-Borolys-Oh" 87.80 259 100.00 100.00 1.64e-152 - PDB 1LHE "Human Alpha-Thrombin Complexed With Ac-(D)phe-Pro-Boro-N- Butyl-Amidino-Glycine-Oh" 87.80 259 100.00 100.00 1.64e-152 - PDB 1LHF "Human Alpha-Thrombin Complexed With Ac-(D)phe-Pro-Boro- Homolys-Oh" 87.80 259 100.00 100.00 1.64e-152 - PDB 1LHG "Human Alpha-Thrombin Complexed With Ac-(D)phe-Pro- Boroornithine-Oh" 87.80 259 100.00 100.00 1.64e-152 - PDB 1MH0 "Crystal Structure Of The Anticoagulant Slow Form Of Thrombin" 97.29 287 99.65 99.65 1.87e-168 - PDB 1MU6 "Crystal Structure Of Thrombin In Complex With L-378,622" 87.80 259 100.00 100.00 1.64e-152 - PDB 1MU8 Thrombin-Hirugen_l-378,650 87.80 259 100.00 100.00 1.64e-152 - PDB 1MUE Thrombin-Hirugen-L405,426 87.80 259 100.00 100.00 1.64e-152 - PDB 1NM6 "Thrombin In Complex With Selective Macrocyclic Inhibitor At 1.8a" 97.29 287 100.00 100.00 3.73e-169 - PDB 1NO9 "Design Of Weakly Basic Thrombin Inhibitors Incorporating Novel P1 Binding Functions: Molecular And X-Ray Crystallographic Studies." 87.80 259 100.00 100.00 1.64e-152 - PDB 1NRN "Crystallographic Structures Of Thrombin Complexed With Thrombin Receptor Peptides: Existence Of Expected And Novel Binding Modes" 87.80 259 100.00 100.00 1.64e-152 - PDB 1NRO "Crystallographic Structures Of Thrombin Complexed With Thrombin Receptor Peptides: Existence Of Expected And Novel Binding Modes" 87.80 259 100.00 100.00 1.64e-152 - PDB 1NRP "Crystallographic Structures Of Thrombin Complexed With Thrombin Receptor Peptides: Existence Of Expected And Novel Binding Modes" 87.80 259 100.00 100.00 1.64e-152 - PDB 1NRQ "Crystallographic Structures Of Thrombin Complexed With Thrombin Receptor Peptides: Existence Of Expected And Novel Binding Modes" 87.80 259 100.00 100.00 1.64e-152 - PDB 1NRR "Crystallographic Structures Of Thrombin Complexed With Thrombin Receptor Peptides: Existence Of Expected And Novel Binding Modes" 87.80 259 100.00 100.00 1.64e-152 - PDB 1NRS "Crystallographic Structures Of Thrombin Complexed With Thrombin Receptor Peptides: Existence Of Expected And Novel Binding Modes" 87.80 259 100.00 100.00 1.64e-152 - PDB 1NT1 "Thrombin In Complex With Selective Macrocyclic Inhibitor" 97.29 287 100.00 100.00 3.73e-169 - PDB 1NU7 "Staphylocoagulase-Thrombin Complex" 87.80 259 100.00 100.00 1.64e-152 - PDB 1NU9 "Staphylocoagulase-Prethrombin-2 Complex" 98.64 291 100.00 100.00 1.69e-171 - PDB 1NY2 "Human Alpha Thrombin Inhibited By Rppgf And Hirugen" 87.80 259 100.00 100.00 1.64e-152 - PDB 1NZQ "D-Phe-Pro-Arg-Type Thrombin Inhibitor" 87.80 259 100.00 100.00 1.64e-152 - PDB 1O0D "Human Thrombin Complexed With A D-Phe-Pro-Arg-Type Inhibitor And A C-Terminal Hirudin Derived Exo-Site Inhibitor" 87.80 259 100.00 100.00 1.64e-152 - PDB 1O2G "Elaborate Manifold Of Short Hydrogen Bond Arrays Mediating Binding Of Active Site-Directed Serine Protease Inhibitors" 87.80 259 100.00 100.00 1.64e-152 - PDB 1O5G "Dissecting And Designing Inhibitor Selectivity Determinants At The S1 Site Using An Artificial Ala190 Protease (Ala190 Upa)" 87.80 259 100.00 100.00 1.64e-152 - PDB 1OOK "Crystal Structure Of The Complex Of Platelet Receptor Gpib- Alpha And Human Alpha-Thrombin" 87.80 259 100.00 100.00 1.64e-152 - PDB 1OYT "Complex Of Recombinant Human Thrombin With A Designed Fluorinated Inhibitor" 87.80 259 100.00 100.00 1.64e-152 - PDB 1P8V "Crystal Structure Of The Complex Of Platelet Receptor Gpib- Alpha And Alpha-Thrombin At 2.6a" 87.80 259 100.00 100.00 1.64e-152 - PDB 1PPB "The Refined 1.9 Angstroms Crystal Structure Of Human Alpha- Thrombin: Interaction With D-Phe-Pro-Arg Chloromethylketone And Significance Of The Tyr-Pro-Pro-Trp Insertion Segment" 87.80 259 100.00 100.00 1.64e-152 - PDB 1QBV "Crystal Structure Of Thrombin Complexed With An Guanidine- Mimetic Inhibitor" 87.80 259 100.00 100.00 1.64e-152 - PDB 1QHR "Novel Covalent Active Site Thrombin Inhibitors" 87.80 259 100.00 100.00 1.64e-152 - PDB 1QJ1 "Novel Covalent Active Site Thrombin Inhibitors" 87.80 259 100.00 100.00 1.64e-152 - PDB 1QJ6 "Novel Covalent Active Site Thrombin Inhibitors" 87.80 259 100.00 100.00 1.64e-152 - PDB 1QJ7 "Novel Covalent Active Site Thrombin Inhibitors" 87.80 259 100.00 100.00 1.64e-152 - PDB 1QUR "Human Alpha-Thrombin In Complex With Bivalent, Benzamidine- Based Synthetic Inhibitor" 87.12 257 100.00 100.00 2.62e-151 - PDB 1RD3 "2.5a Structure Of Anticoagulant Thrombin Variant E217k" 87.80 259 99.61 100.00 5.88e-152 - PDB 1SB1 "Novel Non-Covalent Thrombin Inhibitors Incorporating P1 4,5, 6,7-Tetrahydrobenzothiazole Arginine Side Chain Mimetics" 87.46 258 100.00 100.00 5.19e-152 - PDB 1SFQ "Fast Form Of Thrombin Mutant R(77a)a Bound To Ppack" 87.80 259 99.61 99.61 8.64e-152 - PDB 1SG8 "Crystal Structure Of The Procoagulant Fast Form Of Thrombin" 87.80 259 99.61 99.61 8.64e-152 - PDB 1SGI "Crystal Structure Of The Anticoagulant Slow Form Of Thrombin" 87.80 259 99.61 99.61 8.64e-152 - PDB 1SHH "Slow Form Of Thrombin Bound With Ppack" 87.80 259 99.61 99.61 8.64e-152 - PDB 1SL3 "Crystal Structue Of Thrombin In Complex With A Potent P1 Heterocycle-Aryl Based Inhibitor" 97.29 287 100.00 100.00 3.73e-169 - PDB 1SR5 "Antithrombin-Anhydrothrombin-Heparin Ternary Complex Structure" 87.80 259 100.00 100.00 1.64e-152 - PDB 1T4U "Crystal Structure Analysis Of A Novel Oxyguanidine Bound To Thrombin" 87.80 259 100.00 100.00 1.64e-152 - PDB 1T4V "Crystal Structure Analysis Of A Novel Oxyguanidine Bound To Thrombin" 87.80 259 100.00 100.00 1.64e-152 - PDB 1TA2 "Crystal Structure Of Thrombin In Complex With Compound 1" 97.29 287 100.00 100.00 3.73e-169 - PDB 1TA6 "Crystal Structure Of Thrombin In Complex With Compound 14b" 97.29 287 100.00 100.00 3.73e-169 - PDB 1TB6 "2.5a Crystal Structure Of The Antithrombin-Thrombin-Heparin Ternary Complex" 87.80 259 99.61 100.00 3.20e-152 - PDB 1TBZ "Human Thrombin With Active Site N-Methyl-D Phenylalanyl-N- [5-(Aminoiminomethyl)amino]-1-{{benzothiazolyl)carbonyl] Butyl]-L-Prolinamide Trifluroacetate And Exosite-Hirugen" 87.80 259 100.00 100.00 1.64e-152 - PDB 1THP "Structure Of Human Alpha-Thrombin Y225p Mutant Bound To D- Phe-Pro-Arg-Chloromethylketone" 87.80 259 99.61 99.61 2.56e-151 - PDB 1THR "Structures Of Thrombin Complexes With A Designed And A Natural Exosite Inhibitor" 87.80 259 100.00 100.00 1.64e-152 - PDB 1THS "Structures Of Thrombin Complexes With A Designed And A Natural Exosite Inhibitor" 87.80 259 100.00 100.00 1.64e-152 - PDB 1TMB "Molecular Basis For The Inhibition Of Human Alpha-Thrombin By The Macrocyclic Peptide Cyclotheonamide A" 87.80 259 100.00 100.00 1.64e-152 - PDB 1TMT "Changes In Interactions In Complexes Of Hirudin Derivatives And Human Alpha-Thrombin Due To Different Crystal Forms" 87.80 259 100.00 100.00 1.64e-152 - PDB 1TMU "Changes In Interactions In Complexes Of Hirudin Derivatives And Human Alpha-Thrombin Due To Different Crystal Forms" 87.80 259 100.00 100.00 1.64e-152 - PDB 1TOM "Alpha-Thrombin Complexed With Hirugen" 87.80 259 100.00 100.00 1.64e-152 - PDB 1TQ0 "Crystal Structure Of The Potent Anticoagulant Thrombin Mutant W215aE217A IN FREE FORM" 87.12 257 99.22 99.22 1.15e-149 - PDB 1TQ7 "Crystal Structure Of The Anticoagulant Thrombin Mutant W215aE217A BOUND TO PPACK" 87.12 257 99.22 99.22 1.15e-149 - PDB 1TWX "Crystal Structure Of The Thrombin Mutant D221aD222K" 87.80 259 99.23 99.23 4.08e-151 - PDB 1UMA "Alpha-Thrombin (Hirugen) Complexed With Na-(N,N- Dimethylcarbamoyl)-Alpha-Azalysine" 87.80 259 100.00 100.00 1.64e-152 - PDB 1UVS "Bovine Thrombin--Bm51.1011 Complex" 87.80 259 100.00 100.00 1.64e-152 - PDB 1W7G "Alpha-Thrombin Complex With Sulfated Hirudin (Residues 54- 65) And L-Arginine Template Inhibitor Cs107" 87.80 259 100.00 100.00 1.64e-152 - PDB 1WAY "Active Site Thrombin Inhibitors" 87.80 259 100.00 100.00 1.64e-152 - PDB 1WBG "Active Site Thrombin Inhibitors" 87.80 259 99.23 99.23 7.82e-151 - PDB 1XM1 "Nonbasic Thrombin Inhibitor Complex" 100.00 295 100.00 100.00 6.20e-174 - PDB 1XMN "Crystal Structure Of Thrombin Bound To Heparin" 87.80 259 100.00 100.00 1.64e-152 - PDB 1YPE "Thrombin Inhibitor Complex" 87.12 257 100.00 100.00 2.62e-151 - PDB 1YPG "Thrombin Inhibitor Complex" 87.12 257 100.00 100.00 2.62e-151 - PDB 1YPJ "Thrombin Inhibitor Complex" 87.12 257 100.00 100.00 2.62e-151 - PDB 1YPK "Thrombin Inhibitor Complex" 87.12 257 100.00 100.00 2.62e-151 - PDB 1YPL "X-Ray Crystal Structure Of Thrombin Inhibited By Synthetic Cyanopeptide Analogue Ra-1008" 87.12 257 100.00 100.00 2.62e-151 - PDB 1YPM "X-Ray Crystal Structure Of Thrombin Inhibited By Synthetic Cyanopeptide Analogue Ra-1014" 87.12 257 100.00 100.00 2.62e-151 - PDB 1Z71 "Thrombin And P2 Pyridine N-Oxide Inhibitor Complex Structure" 97.29 287 100.00 100.00 3.73e-169 - PDB 1Z8I "Crystal Structure Of The Thrombin Mutant G193a Bound To Ppack" 87.80 259 99.61 99.61 5.50e-152 - PDB 1Z8J "Crystal Structure Of The Thrombin Mutant G193p Bound To Ppack" 87.80 259 99.61 99.61 1.31e-151 - PDB 1ZGI "Thrombin In Complex With An Oxazolopyridine Inhibitor 21" 97.29 287 100.00 100.00 3.73e-169 - PDB 1ZGV "Thrombin In Complex With An Oxazolopyridine Inhibitor 2" 97.29 287 100.00 100.00 3.73e-169 - PDB 1ZRB "Thrombin In Complex With An Azafluorenyl Inhibitor 23b" 97.29 287 100.00 100.00 3.73e-169 - PDB 2A0Q "Structure Of Thrombin In 400 Mm Potassium Chloride" 87.12 257 99.61 99.61 1.20e-150 - PDB 2A2X "Orally Active Thrombin Inhibitors In Complex With Thrombin Inh12" 87.80 259 100.00 100.00 1.64e-152 - PDB 2A45 'Crystal Structure Of The Complex Between Thrombin And The Central "e" Region Of Fibrin' 87.80 259 100.00 100.00 1.64e-152 - PDB 2AFQ "1.9 Angstrom Crytal Structure Of Wild-Type Human Thrombin In The Sodium Free State" 87.80 259 100.00 100.00 1.64e-152 - PDB 2ANK "Orally Active Thrombin Inhibitors In Complex With Thrombin And An Exosite Decapeptide" 87.80 259 100.00 100.00 1.64e-152 - PDB 2ANM "Ternary Complex Of An Orally Active Thrombin Inhibitor With Human Thrombin And A C-Terminal Hirudin Derived Exo-Sit Inhibitor" 87.12 257 100.00 100.00 2.62e-151 - PDB 2B5T "2.1 Angstrom Structure Of A Nonproductive Complex Between Antithrombin, Synthetic Heparin Mimetic Sr123781 And Two S195a Thrombin Molecules" 87.80 259 99.61 100.00 3.20e-152 - PDB 2BDY "Thrombin In Complex With Inhibitor" 97.97 289 100.00 100.00 2.67e-170 - PDB 2BVS "Human Thrombin Complexed With Fragment-Based Small Molecules Occupying The S1 Pocket" 87.80 259 100.00 100.00 1.64e-152 - PDB 2BVX "Design And Discovery Of Novel, Potent Thrombin Inhibitors With A Solubilizing Cationic P1-P2-Linker" 87.80 259 100.00 100.00 1.64e-152 - PDB 2BXT "Design And Discovery Of Novel, Potent Thrombin Inhibitors With A Solubilizing Cationic P1-P2-Linker" 87.80 259 100.00 100.00 1.64e-152 - PDB 2BXU "Design And Discovery Of Novel, Potent Thrombin Inhibitors With A Solubilizing Cationic P1-P2-Linker" 87.80 259 100.00 100.00 1.64e-152 - PDB 2C8W "Thrombin Inhibitors" 87.80 259 100.00 100.00 1.64e-152 - PDB 2C8X "Thrombin Inhibitors" 87.80 259 100.00 100.00 1.64e-152 - PDB 2C8Y "Thrombin Inhibitors" 87.80 259 100.00 100.00 1.64e-152 - PDB 2C8Z "Thrombin Inhibitors" 87.80 259 100.00 100.00 1.64e-152 - PDB 2C90 "Thrombin Inhibitors" 87.80 259 100.00 100.00 1.64e-152 - PDB 2C93 "Thrombin Inhibitors" 87.80 259 100.00 100.00 1.64e-152 - PDB 2CF8 Thrombin-Methoxy 87.12 257 100.00 100.00 2.62e-151 - PDB 2CF9 Thrombin-Methoxy2 87.12 257 100.00 100.00 2.62e-151 - PDB 2CN0 "Complex Of Recombinant Human Thrombin With A Designed Inhibitor" 87.12 257 100.00 100.00 2.62e-151 - PDB 2FEQ "Orally Active Thrombin Inhibitors" 87.80 259 100.00 100.00 1.64e-152 - PDB 2FES "Orally Active Thrombin Inhibitors" 87.80 259 100.00 100.00 1.64e-152 - PDB 2GDE "Thrombin In Complex With Inhibitor" 87.80 259 100.00 100.00 1.64e-152 - PDB 2GP9 "Crystal Structure Of The Slow Form Of Thrombin In A Self- Inhibited Conformation" 87.80 259 99.61 100.00 4.86e-152 - PDB 2H9T "Crystal Structure Of Human Alpha-Thrombin In Complex With Suramin" 87.80 259 100.00 100.00 1.64e-152 - PDB 2HGT "Structure Of The Hirugen And Hirulog 1 Complexes Of Alpha- Thrombin" 87.80 259 100.00 100.00 1.64e-152 - PDB 2HPP "Structures Of The Noncovalent Complexes Of Human And Bovine Prothrombin Fragment 2 With Human Ppack-Thrombin" 87.80 259 100.00 100.00 1.64e-152 - PDB 2HPQ "Structures Of The Noncovalent Complexes Of Human And Bovine Prothrombin Fragment 2 With Human Ppack-Thrombin" 87.80 259 100.00 100.00 1.64e-152 - PDB 2HWL "Crystal Structure Of Thrombin In Complex With Fibrinogen Gamma' Peptide" 87.80 259 99.61 99.61 8.64e-152 - PDB 2JH0 "Human Thrombin Hirugen Inhibitor Complex." 87.80 259 100.00 100.00 1.64e-152 - PDB 2JH5 "Human Thrombin Hirugen Inhibitor Complex." 87.80 259 100.00 100.00 1.64e-152 - PDB 2JH6 "Human Thrombin Hirugen Inhibitor Complex." 87.80 259 100.00 100.00 1.64e-152 - PDB 2PGB "Inhibitor-Free Human Thrombin Mutant C191a-C220a" 87.80 259 99.23 99.23 4.29e-151 - PDB 2PGQ "Human Thrombin Mutant C191a-C220a In Complex With The Inhibitor Ppack" 87.80 259 99.23 99.23 4.29e-151 - PDB 2PW8 "Crystal Structure Of Sulfo-Hirudin Complexed To Thrombin" 87.46 258 100.00 100.00 5.19e-152 - PDB 2R2M "2-(2-Chloro-6-Fluorophenyl)acetamides As Potent Thrombin Inhibitors" 87.80 259 100.00 100.00 1.64e-152 - PDB 2THF "Structure Of Human Alpha-Thrombin Y225f Mutant Bound To D- Phe-Pro-Arg-Chloromethylketone" 87.80 259 99.61 100.00 4.01e-152 - PDB 2UUF "Thrombin-Hirugen Binary Complex At 1.26a Resolution" 87.80 259 100.00 100.00 1.64e-152 - PDB 2UUJ "Thrombin-Hirugen-Gw473178 Ternary Complex At 1.32a Resolution" 87.80 259 100.00 100.00 1.64e-152 - PDB 2UUK "Thrombin-Hirugen-Gw420128 Ternary Complex At 1.39a Resolution" 87.80 259 100.00 100.00 1.64e-152 - PDB 2V3H "Thrombin With 3-Cycle No F" 87.12 257 100.00 100.00 2.62e-151 - PDB 2V3O "Thrombin With 3-Cycle With F" 87.12 257 100.00 100.00 2.62e-151 - PDB 2ZC9 "Thrombin In Complex With Inhibitor" 87.80 259 100.00 100.00 1.64e-152 - PDB 2ZDA "Exploring Thrombin S1 Pocket" 87.80 259 100.00 100.00 1.64e-152 - PDB 2ZDV "Exploring Thrombin S1 Pocket" 87.80 259 100.00 100.00 1.64e-152 - PDB 2ZF0 "Exploring Thrombin S1 Pocket" 87.80 259 100.00 100.00 1.64e-152 - PDB 2ZFF "Exploring Thrombin S1-Pocket" 87.80 259 100.00 100.00 1.64e-152 - PDB 2ZFP "Thrombin Inibition" 87.80 259 100.00 100.00 1.64e-152 - PDB 2ZFQ "Exploring Thrombin S3 Pocket" 87.80 259 100.00 100.00 1.64e-152 - PDB 2ZFR "Exploring Thrombin S3 Pocket" 87.80 259 100.00 100.00 1.64e-152 - PDB 2ZG0 "Exploring Thrombin S3 Pocket" 87.80 259 100.00 100.00 1.64e-152 - PDB 2ZGB "Thrombin Inhibition" 87.80 259 100.00 100.00 1.64e-152 - PDB 2ZGX "Thrombin Inhibition" 87.80 259 100.00 100.00 1.64e-152 - PDB 2ZHE "Exploring Thrombin S3 Pocket" 87.80 259 100.00 100.00 1.64e-152 - PDB 2ZHF "Exploring Thrombin S3 Pocket" 87.80 259 100.00 100.00 1.64e-152 - PDB 2ZHQ "Thrombin Inhibition" 87.80 259 100.00 100.00 1.64e-152 - PDB 2ZHW "Exploring Thrombin S3 Pocket" 87.80 259 100.00 100.00 1.64e-152 - PDB 2ZI2 "Thrombin Inhibition" 87.80 259 100.00 100.00 1.64e-152 - PDB 2ZIQ "Thrombin Inhibition" 87.80 259 100.00 100.00 1.64e-152 - PDB 2ZNK "Thrombin Inhibition" 87.80 259 100.00 100.00 1.64e-152 - PDB 2ZO3 "Bisphenylic Thrombin Inhibitors" 87.80 259 100.00 100.00 1.64e-152 - PDB 3B9F "1.6 A Structure Of The Pci-Thrombin-Heparin Complex" 87.80 259 99.61 100.00 3.20e-152 - PDB 3BEF "Crystal Structure Of Thrombin Bound To The Extracellular Fragment Of Par1" 87.80 259 99.61 100.00 4.86e-152 - PDB 3BEI "Crystal Structure Of The Slow Form Of Thrombin In A Self_inhibited Conformation" 87.80 259 99.61 100.00 4.86e-152 - PDB 3BF6 "Thrombin:suramin Complex" 87.80 259 100.00 100.00 1.64e-152 - PDB 3BIU "Human Thrombin-In Complex With Ub-Thr10" 87.12 257 100.00 100.00 2.62e-151 - PDB 3BIV "Human Thrombin-In Complex With Ub-Thr11" 87.12 257 100.00 100.00 2.62e-151 - PDB 3BV9 "Structure Of Thrombin Bound To The Inhibitor Fm19" 87.80 259 99.61 99.61 8.64e-152 - PDB 3C1K "Crystal Structure Of Thrombin In Complex With Inhibitor 15" 97.29 287 100.00 100.00 3.73e-169 - PDB 3C27 "Cyanofluorophenylacetamides As Orally Efficacious Thrombin Inhibitors" 87.80 259 100.00 100.00 1.64e-152 - PDB 3D49 "Thrombin Inhibition" 87.80 259 100.00 100.00 1.64e-152 - PDB 3DA9 "Crystal Structure Of Thrombin In Complex With Inhibitor" 87.80 259 100.00 100.00 1.64e-152 - PDB 3DD2 "Crystal Structure Of An Rna Aptamer Bound To Human Thrombin" 87.46 258 100.00 100.00 5.19e-152 - PDB 3DHK "Bisphenylic Thrombin Inhibitors" 87.80 259 100.00 100.00 1.64e-152 - PDB 3DT0 "Understanding Thrombin Inhibition" 87.80 259 100.00 100.00 1.64e-152 - PDB 3DUX "Understanding Thrombin Inhibition" 87.80 259 100.00 100.00 1.64e-152 - PDB 3E6P "Crystal Structure Of Human Meizothrombin Desf1" 87.80 259 100.00 100.00 1.64e-152 - PDB 3EE0 "Crystal Structure Of The W215aE217A MUTANT OF HUMAN Thrombin (Space Group P2(1)2(1)2(1))" 87.80 259 99.23 99.23 8.57e-151 - PDB 3EGK "Knoble Inhibitor" 87.80 259 100.00 100.00 1.64e-152 - PDB 3EQ0 "Thrombin Inhibitor" 87.80 259 100.00 100.00 1.64e-152 - PDB 3F68 "Thrombin Inhibition" 87.80 259 100.00 100.00 1.64e-152 - PDB 3GIS "Crystal Structure Of Na-Free Thrombin In Complex With Thrombomodulin" 87.80 259 99.61 100.00 3.20e-152 - PDB 3HAT "Active Site Mimetic Inhibition Of Thrombin" 87.80 259 100.00 100.00 1.64e-152 - PDB 3HKJ "Crystal Structure Of Human Thrombin Mutant W215aE217A IN Complex With The Extracellular Fragment Of Human Par1" 87.80 259 99.23 99.23 8.57e-151 - PDB 3HTC "The Structure Of A Complex Of Recombinant Hirudin And Human Alpha-Thrombin" 87.80 259 100.00 100.00 1.64e-152 - PDB 3JZ1 "Crystal Structure Of Human Thrombin Mutant N143p In E:na+ Form" 87.80 259 99.61 99.61 1.51e-151 - PDB 3JZ2 "Crystal Structure Of Human Thrombin Mutant N143p In E Form" 87.80 259 99.61 99.61 1.51e-151 - PDB 3LU9 "Crystal Structure Of Human Thrombin Mutant S195a In Complex Extracellular Fragment Of Human Par1" 87.80 259 99.61 100.00 3.20e-152 - PDB 4HTC "The Refined Structure Of The Hirudin-Thrombin Complex" 87.80 259 100.00 100.00 1.64e-152 - PDB 4THN "The Crystal Structure Of Alpha-Thrombin-Hirunorm Iv Complex Reveals A Novel Specificity Site Recognition Mode." 87.80 259 100.00 100.00 1.64e-152 - PDB 5GDS "Hirunorms Are True Hirudin Mimetics. The Crystal Structure Of Human Alpha-Thrombin:hirunorm V Complex" 87.80 259 100.00 100.00 1.64e-152 - PDB 7KME "Crystal Structure Of Human Alpha-Thrombin Inhibited With Sel2711." 87.80 259 100.00 100.00 1.64e-152 - PDB 8KME "Crystal Structure Of Human Alpha-Thrombin Inhibited With Sel2770." 87.80 259 100.00 100.00 1.64e-152 - DBJ BAD96495 "coagulation factor II precursor variant [Homo sapiens]" 100.00 622 99.66 99.66 1.25e-174 - DBJ BAD96497 "coagulation factor II precursor variant [Homo sapiens]" 100.00 622 100.00 100.00 1.66e-175 - DBJ BAG35804 "unnamed protein product [Homo sapiens]" 100.00 622 100.00 100.00 1.43e-175 - DBJ BAG56844 "unnamed protein product [Homo sapiens]" 100.00 471 100.00 100.00 1.49e-174 - DBJ BAG64719 "unnamed protein product [Homo sapiens]" 100.00 605 100.00 100.00 2.88e-175 - EMBL CAA23842 "unnamed protein product [Homo sapiens]" 100.00 615 100.00 100.00 1.82e-175 - EMBL CAH93129 "hypothetical protein [Pongo abelii]" 100.00 623 98.98 99.32 2.15e-173 - EMBL CAJ01369 "prothrombin [Homo sapiens]" 100.00 622 100.00 100.00 1.25e-175 - GB AAC63054 "prothrombin [Homo sapiens]" 100.00 622 100.00 100.00 1.49e-175 - GB AAH51332 "Coagulation factor II (thrombin) [Homo sapiens]" 100.00 622 100.00 100.00 1.12e-175 - GB AAL77436 "coagulation factor II (thrombin) [Homo sapiens]" 100.00 622 100.00 100.00 1.49e-175 - GB AAR08142 "prothrombin [Homo sapiens]" 100.00 295 99.32 99.32 2.03e-172 - GB AAR08143 "prothrombin B-chain [Homo sapiens]" 87.80 259 99.23 99.23 8.57e-151 - REF NP_000497 "prothrombin preproprotein [Homo sapiens]" 100.00 622 100.00 100.00 1.49e-175 - REF NP_001126851 "prothrombin [Pongo abelii]" 100.00 623 98.98 99.32 2.15e-173 - REF XP_001165233 "PREDICTED: coagulation factor II isoform 1 [Pan troglodytes]" 100.00 622 100.00 100.00 2.15e-175 - REF XP_508400 "PREDICTED: coagulation factor II isoform 2 [Pan troglodytes]" 100.00 612 100.00 100.00 3.48e-175 - SP P00734 "RecName: Full=Prothrombin; AltName: Full=Coagulation factor II; Contains: RecName: Full=Activation peptide fragment 1; Contains: RecName: Full=Activation peptide fragment 2; Contains: RecName: Full=Thrombin light chain; Contains: RecName: Full=Thrombin heavy chain; Flags: Precursor" 100.00 622 100.00 100.00 1.49e-175 - SP Q5R537 "RecName: Full=Prothrombin; AltName: Full=Coagulation factor II; Contains: RecName: Full=Activation peptide fragment 1; Contains: RecName: Full=Activation peptide fragment 2; Contains: RecName: Full=Thrombin light chain; Contains: RecName: Full=Thrombin heavy chain; Flags: Precursor" 100.00 623 98.98 99.32 2.15e-173 - - stop_ - -save_ - - -save_Hirugen - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common Hirugen - _Molecular_mass 1468 - _Mol_thiol_state 'not present' - _Details . - _Residue_count 12 - _Mol_residue_sequence GDFEEIPEEYLQ - - loop_ - _Residue_seq_code - _Residue_label - - 1 GLY 2 ASP 3 PHE 4 GLU 5 GLU - 6 ILE 7 PRO 8 GLU 9 GLU 10 TYR - 11 LEU 12 GLN - - stop_ - - _Sequence_homology_query_date . - _Sequence_homology_query_revised_last_date . - -save_ - - -save_PPACK - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common PPACK - _Molecular_mass . - _Mol_thiol_state 'not present' - _Details Inhibitor - _Residue_count 4 - _Mol_residue_sequence FPRX - - loop_ - _Residue_seq_code - _Residue_label - - 1 PHE 2 PRO 3 ARG 4 CHM - - stop_ - - _Sequence_homology_query_date . - _Sequence_homology_query_revised_last_date . - -save_ - - - ###################### - # Polymer residues # - ###################### - -save_chem_comp_CHM - _Saveframe_category polymer_residue - - _Mol_type non-polymer - _Name_common 1,3-DICHLORO-PROPAN-2-ONE - _BMRB_code . - _PDB_code CHM - _Standard_residue_derivative . - _Molecular_mass 126.969 - _Mol_paramagnetic no - _Details -; -Information obtained from PDB's Chemical Component Dictionary -at http://wwpdb-remediation.rutgers.edu/downloads.html -Downloaded on Tue Jun 9 13:27:26 2009 -; - - loop_ - _Atom_name - _PDB_atom_name - _Atom_type - _Atom_chirality - _Atom_charge - _Atom_oxidation_number - _Atom_unpaired_electrons - - C1 C1 C . 0 . ? - C2 C2 C . 0 . ? - C3 C3 C . 0 . ? - O O O . 0 . ? - CL1 CL1 CL . 0 . ? - CL3 CL3 CL . 0 . ? - H11 H11 H . 0 . ? - H12 H12 H . 0 . ? - H31 H31 H . 0 . ? - H32 H32 H . 0 . ? - - stop_ - - loop_ - _Bond_order - _Bond_atom_one_atom_name - _Bond_atom_two_atom_name - _PDB_bond_atom_one_atom_name - _PDB_bond_atom_two_atom_name - - SING C1 C2 ? ? - SING C1 CL1 ? ? - SING C1 H11 ? ? - SING C1 H12 ? ? - SING C2 C3 ? ? - DOUB C2 O ? ? - SING C3 CL3 ? ? - SING C3 H31 ? ? - SING C3 H32 ? ? - - stop_ - -save_ - - - ############# - # Ligands # - ############# - -save_NA - _Saveframe_category ligand - - _Mol_type non-polymer - _Name_common "NA (SODIUM ION)" - _BMRB_code . - _PDB_code NA - _Molecular_mass 22.990 - _Mol_charge 1 - _Mol_paramagnetic no - _Mol_aromatic no - _Details -; -Information obtained from PDB's Chemical Component Dictionary -at http://wwpdb-remediation.rutgers.edu/downloads.html -Downloaded on Tue Jun 9 15:20:12 2009 -; - - loop_ - _Atom_name - _PDB_atom_name - _Atom_type - _Atom_chirality - _Atom_charge - _Atom_oxidation_number - _Atom_unpaired_electrons - - NA NA NA . 1 . ? - - stop_ - - _Mol_thiol_state 'not present' - _Sequence_homology_query_date . - -save_ - - - ######################################## - # Molecular bond linkage definitions # - ######################################## - -save_crosslink_bonds - _Saveframe_category crosslink_bonds - - - loop_ - _Deleted_atom_mol_system_component_name - _Deleted_atom_residue_seq_code - _Deleted_atom_residue_label - _Deleted_atom_name - - Thrombin 241 SER HG - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $Thrombin Human 9606 Eukaryota Metazoa Homo sapiens - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - _Details - - $Thrombin 'recombinant technology' . Escherichia coli . pET23a 'Expressed as prethrombin-2 in inclusion bodies and refolded.' - $Hirugen 'obtained from a vendor' . "" "" . . . - $PPACK 'obtained from a vendor' . "" "" . . . - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $Thrombin 100 uM '[U-13C; U-15N; U-2H]' - $Hirugen 110 uM 'natural abundance' - $PPACK 100 uM 'natural abundance' - 'sodium phosphate' 50 mM 'natural abundance' - H2O 95 % 'natural abundance' - D2O 5 % 'natural abundance' - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_TOPSPIN - _Saveframe_category software - - _Name TOPSPIN - _Version 2.1 - - loop_ - _Vendor - _Address - _Electronic_address - - 'Bruker Biospin' . . - - stop_ - - loop_ - _Task - - processing - collection - - stop_ - - _Details . - -save_ - - -save_SPARKY - _Saveframe_category software - - _Name SPARKY - _Version 3.110 - - loop_ - _Vendor - _Address - _Electronic_address - - Goddard . . - - stop_ - - loop_ - _Task - - 'chemical shift assignment' - 'data analysis' - 'peak picking' - - stop_ - - _Details . - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 700 - _Details . - -save_ - - -save_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 900 - _Details . - -save_ - - -save_spectrometer_3 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 800 - _Details . - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_2D_1H-15N_TROSY_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N TROSY' - _Sample_label $sample_1 - -save_ - - -save_3D_TROSY_HN(CO)CACB_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D TROSY HN(CO)CACB' - _Sample_label $sample_1 - -save_ - - -save_3D_TROSY_HNCACB_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D TROSY HNCACB' - _Sample_label $sample_1 - -save_ - - -save_3D_TROSY_HNCA_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D TROSY HNCA' - _Sample_label $sample_1 - -save_ - - -save_3D_HN(CA)NNH_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HN(CA)NNH' - _Sample_label $sample_1 - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 310 . K - pH 7.4 . pH - pressure 1 . atm - 'ionic strength' 150 . mM - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - water H 1 protons ppm 4.75 internal direct . . . 1 - water C 13 protons ppm 4.75 internal indirect . . . 0.25144953 - water N 15 protons ppm 4.75 internal indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# The values other than 1 are used for those atoms with different # -# chemical shifts that cannot be assigned to stereospecific atoms # -# or to specific residues or chains. # -# # -# Index Value Definition # -# # -# 1 Unique (including isolated methyl protons, # -# geminal atoms, and geminal methyl # -# groups with identical chemical shifts) # -# (e.g. ILE HD11, HD12, HD13 protons) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups (e.g. ASP HB2 and HB3 # -# protons, LEU CD1 and CD2 carbons, or # -# LEU HD11, HD12, HD13 and HD21, HD22, # -# HD23 methyl protons) # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. TYR HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. LYS HG and # -# HD protons or TRP HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # -# 6 Intermolecular ambiguities (e.g. ASP 31 CA # -# in monomer 1 and ASP 31 CA in monomer 2 # -# of an asymmetrical homodimer, duplex # -# DNA assignments, or other assignments # -# that may apply to atoms in one or more # -# molecule in the molecular assembly) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Software_label - - $SPARKY - - stop_ - - loop_ - _Experiment_label - - '2D 1H-15N TROSY' - '3D TROSY HN(CO)CACB' - '3D TROSY HNCACB' - '3D TROSY HNCA' - '3D HN(CA)NNH' - - stop_ - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name Thrombin - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 3 293 CYS H H 7.78 0.05 1 - 7 294 GLY H H 9.14 0.05 1 - 10 295 LEU H H 7.33 0.05 1 - 14 296 ARG H H 8.64 0.05 1 - 20 298 LEU H H 7.75 0.05 1 - 24 299 PHE H H 7.07 0.05 1 - 28 300 GLU H H 9.01 0.05 1 - 32 301 LYS H H 7.76 0.05 1 - 36 302 LYS H H 7.22 0.05 1 - 40 303 SER H H 7.68 0.05 1 - 44 304 LEU H H 7.84 0.05 1 - 48 305 GLU H H 8.36 0.05 1 - 52 306 ASP H H 9.70 0.05 1 - 56 307 LYS H H 9.97 0.05 1 - 60 308 THR H H 8.09 0.05 1 - 64 309 GLU H H 8.04 0.05 1 - 68 310 ARG H H 8.87 0.05 1 - 72 311 GLU H H 7.55 0.05 1 - 76 312 LEU H H 7.09 0.05 1 - 80 313 LEU H H 7.15 0.05 1 - 84 314 GLU H H 8.34 0.05 1 - 88 315 SER H H 7.20 0.05 1 - 92 316 TYR H H 6.59 0.05 1 - 96 317 ILE H H 7.10 0.05 1 - 100 318 ASP H H 8.06 0.05 1 - 104 319 GLY H H 8.30 0.05 1 - 107 320 ARG H H 7.73 0.05 1 - 113 322 VAL H H 9.08 0.05 1 - 117 323 GLU H H 9.26 0.05 1 - 121 324 GLY H H 7.90 0.05 1 - 124 325 SER H H 8.44 0.05 1 - 128 326 ASP H H 8.37 0.05 1 - 132 327 ALA H H 8.86 0.05 1 - 136 328 GLU H H 7.23 0.05 1 - 140 329 ILE H H 8.56 0.05 1 - 144 330 GLY H H 9.08 0.05 1 - 147 331 MET H H 7.61 0.05 1 - 151 332 SER H H 8.89 0.05 1 - 157 334 TRP H H 5.80 0.05 1 - 161 335 GLN H H 8.19 0.05 1 - 165 336 VAL H H 8.77 0.05 1 - 169 337 MET H H 8.95 0.05 1 - 173 338 LEU H H 8.91 0.05 1 - 177 339 PHE H H 9.03 0.05 1 - 181 340 ARG H H 8.37 0.05 1 - 185 341 LYS H H 7.21 0.05 1 - 189 342 SER H H 7.71 0.05 1 - 195 344 GLN H H 7.88 0.05 1 - 199 345 GLU H H 6.15 0.05 1 - 203 346 LEU H H 7.85 0.05 1 - 207 347 LEU H H 8.35 0.05 1 - 211 348 CYS H H 7.71 0.05 1 - 215 349 GLY H H 8.89 0.05 1 - 218 350 ALA H H 7.97 0.05 1 - 222 351 SER H H 9.77 0.05 1 - 226 352 LEU H H 9.36 0.05 1 - 230 353 ILE H H 8.08 0.05 1 - 234 354 SER H H 8.43 0.05 1 - 238 355 ASP H H 8.91 0.05 1 - 242 356 ARG H H 7.79 0.05 1 - 246 357 TRP H H 7.19 0.05 1 - 250 358 VAL H H 9.12 0.05 1 - 254 359 LEU H H 9.56 0.05 1 - 258 360 THR H H 9.19 0.05 1 - 262 361 ALA H H 8.02 0.05 1 - 266 362 ALA H H 6.47 0.05 1 - 270 363 HIS H H 10.46 0.05 1 - 274 364 CYS H H 6.85 0.05 1 - 278 365 LEU H H 7.38 0.05 1 - 282 366 LEU H H 8.10 0.05 1 - 286 367 TYR H H 9.21 0.05 1 - 292 370 TRP H H 7.02 0.05 1 - 296 371 ASP H H 8.58 0.05 1 - 300 372 LYS H H 6.71 0.05 1 - 306 374 PHE H H 8.63 0.05 1 - 310 375 THR H H 9.19 0.05 1 - 314 376 GLU H H 10.18 0.05 1 - 318 377 ASN H H 8.01 0.05 1 - 322 378 ASP H H 7.82 0.05 1 - 326 379 LEU H H 6.96 0.05 1 - 330 380 LEU H H 8.97 0.05 1 - 334 381 VAL H H 8.27 0.05 1 - 338 382 ARG H H 8.71 0.05 1 - 342 383 ILE H H 9.83 0.05 1 - 346 384 GLY H H 8.81 0.05 1 - 349 385 LYS H H 8.22 0.05 1 - 353 386 HIS H H 10.12 0.05 1 - 357 387 SER H H 9.64 0.05 1 - 361 388 ARG H H 8.19 0.05 1 - 365 389 THR H H 7.06 0.05 1 - 369 390 ARG H H 7.89 0.05 1 - 373 391 TYR H H 9.31 0.05 1 - 377 392 GLU H H 9.50 0.05 1 - 381 393 ARG H H 6.93 0.05 1 - 385 395 ILE H H 7.78 0.05 1 - 389 396 GLU H H 8.03 0.05 1 - 393 397 LYS H H 9.01 0.05 1 - 397 398 ILE H H 8.02 0.05 1 - 401 399 SER H H 8.84 0.05 1 - 405 400 MET H H 8.63 0.05 1 - 409 401 LEU H H 9.34 0.05 1 - 413 402 GLU H H 9.21 0.05 1 - 417 403 LYS H H 7.09 0.05 1 - 421 404 ILE H H 8.32 0.05 1 - 425 405 TYR H H 9.42 0.05 1 - 429 406 ILE H H 8.98 0.05 1 - 433 407 HIS H H 6.92 0.05 1 - 439 409 ARG H H 11.21 0.05 1 - 443 410 TYR H H 7.54 0.05 1 - 447 411 ASN H H 8.77 0.05 1 - 451 412 TRP H H 6.37 0.05 1 - 455 413 ARG H H 6.87 0.05 1 - 459 414 GLU H H 7.14 0.05 1 - 463 415 ASN H H 7.22 0.05 1 - 467 416 LEU H H 7.72 0.05 1 - 471 417 ASP H H 7.14 0.05 1 - 475 418 ARG H H 8.70 0.05 1 - 479 419 ASP H H 6.89 0.05 1 - 483 420 ILE H H 8.31 0.05 1 - 487 421 ALA H H 8.29 0.05 1 - 491 422 LEU H H 9.49 0.05 1 - 495 423 MET H H 9.61 0.05 1 - 499 424 LYS H H 8.71 0.05 1 - 503 425 LEU H H 8.68 0.05 1 - 507 426 LYS H H 8.10 0.05 1 - 511 427 LYS H H 7.33 0.05 1 - 517 429 VAL H H 8.70 0.05 1 - 521 430 ALA H H 7.87 0.05 1 - 525 431 PHE H H 7.81 0.05 1 - 529 432 SER H H 9.75 0.05 1 - 533 433 ASP H H 8.54 0.05 1 - 537 434 TYR H H 7.70 0.05 1 - 541 435 ILE H H 6.96 0.05 1 - 545 436 HIS H H 7.53 0.05 1 - 551 438 VAL H H 8.08 0.05 1 - 555 439 CYS H H 6.79 0.05 1 - 559 440 LEU H H 9.11 0.05 1 - 565 442 ASP H H 7.12 0.05 1 - 571 444 GLU H H 8.39 0.05 1 - 575 445 THR H H 7.90 0.05 1 - 579 446 ALA H H 7.84 0.05 1 - 583 447 ALA H H 7.78 0.05 1 - 587 448 SER H H 7.54 0.05 1 - 591 449 LEU H H 7.55 0.05 1 - 595 450 LEU H H 7.23 0.05 1 - 599 451 GLN H H 7.29 0.05 1 - 603 452 ALA H H 8.18 0.05 1 - 607 453 GLY H H 8.96 0.05 1 - 610 454 TYR H H 8.07 0.05 1 - 614 455 LYS H H 8.95 0.05 1 - 618 456 GLY H H 8.44 0.05 1 - 621 457 ARG H H 8.59 0.05 1 - 625 458 VAL H H 9.29 0.05 1 - 629 459 THR H H 6.73 0.05 1 - 633 460 GLY H H 7.95 0.05 1 - 636 461 TRP H H 9.56 0.05 1 - 640 462 GLY H H 8.72 0.05 1 - 643 463 ASN H H 8.20 0.05 1 - 647 464 LEU H H 8.26 0.05 1 - 651 465 LYS H H 7.50 0.05 1 - 655 466 GLU H H 9.07 0.05 1 - 659 467 THR H H 7.80 0.05 1 - 664 479 VAL H H 7.55 0.05 1 - 668 480 LEU H H 7.09 0.05 1 - 672 481 GLN H H 7.15 0.05 1 - 676 482 VAL H H 8.97 0.05 1 - 680 483 VAL H H 8.72 0.05 1 - 684 484 ASN H H 8.59 0.05 1 - 688 485 LEU H H 8.95 0.05 1 - 694 487 ILE H H 8.60 0.05 1 - 698 488 VAL H H 7.88 0.05 1 - 702 489 GLU H H 9.56 0.05 1 - 706 490 ARG H H 8.83 0.05 1 - 711 492 VAL H H 6.73 0.05 1 - 715 493 CYS H H 7.67 0.05 1 - 719 494 LYS H H 8.68 0.05 1 - 723 495 ASP H H 7.74 0.05 1 - 727 496 SER H H 7.80 0.05 1 - 731 497 THR H H 7.54 0.05 1 - 735 498 ARG H H 8.73 0.05 1 - 739 499 ILE H H 8.14 0.05 1 - 743 500 ARG H H 8.13 0.05 1 - 747 501 ILE H H 7.70 0.05 1 - 751 502 THR H H 7.23 0.05 1 - 757 504 ASN H H 8.08 0.05 1 - 761 505 MET H H 8.23 0.05 1 - 765 506 PHE H H 8.90 0.05 1 - 769 507 CYS H H 8.74 0.05 1 - 773 508 ALA H H 8.52 0.05 1 - 777 509 GLY H H 8.73 0.05 1 - 780 510 TYR H H 9.52 0.05 1 - 784 511 LYS H H 10.01 0.05 1 - 790 513 ASP H H 8.40 0.05 1 - 794 514 GLU H H 7.73 0.05 1 - 798 515 GLY H H 8.03 0.05 1 - 801 516 LYS H H 6.68 0.05 1 - 805 517 ARG H H 7.95 0.05 1 - 809 518 GLY H H 8.60 0.05 1 - 812 519 ASP H H 8.25 0.05 1 - 816 520 ALA H H 8.80 0.05 1 - 820 521 CYS H H 9.55 0.05 1 - 824 522 GLU H H 8.14 0.05 1 - 830 526 GLY H H 8.98 0.05 1 - 833 527 GLY H H 8.07 0.05 1 - 838 529 PHE H H 7.93 0.05 1 - 842 530 VAL H H 9.58 0.05 1 - 846 531 MET H H 9.18 0.05 1 - 850 532 LYS H H 6.77 0.05 1 - 854 533 SER H H 8.85 0.05 1 - 860 535 PHE H H 7.61 0.05 1 - 864 536 ASN H H 7.17 0.05 1 - 868 537 ASN H H 7.77 0.05 1 - 872 538 ARG H H 7.39 0.05 1 - 876 539 TRP H H 8.69 0.05 1 - 880 540 TYR H H 8.97 0.05 1 - 884 541 GLN H H 8.93 0.05 1 - 888 542 MET H H 8.42 0.05 1 - 892 543 GLY H H 8.88 0.05 1 - 895 544 ILE H H 7.88 0.05 1 - 899 545 VAL H H 9.31 0.05 1 - 903 546 SER H H 7.57 0.05 1 - 907 547 TRP H H 7.91 0.05 1 - 911 548 GLY H H 8.88 0.05 1 - 914 549 GLU H H 9.52 0.05 1 - 918 550 GLY H H 8.52 0.05 1 - 921 551 CYS H H 9.06 0.05 1 - 925 552 ASP H H 10.70 0.05 1 - 929 553 ARG H H 8.32 0.05 1 - 933 554 ASP H H 8.92 0.05 1 - 937 555 GLY H H 9.07 0.05 1 - 940 556 LYS H H 7.01 0.05 1 - 944 557 TYR H H 8.99 0.05 1 - 948 558 GLY H H 7.62 0.05 1 - 951 559 PHE H H 8.60 0.05 1 - 955 560 TYR H H 8.79 0.05 1 - 959 561 THR H H 9.18 0.05 1 - 963 562 HIS H H 8.50 0.05 1 - 967 563 VAL H H 7.76 0.05 1 - 971 564 PHE H H 9.85 0.05 1 - 975 565 ARG H H 8.31 0.05 1 - 979 566 LEU H H 7.31 0.05 1 - 983 567 LYS H H 7.62 0.05 1 - 989 569 TRP H H 7.58 0.05 1 - 993 570 ILE H H 7.56 0.05 1 - 997 571 GLN H H 8.25 0.05 1 - 1001 572 LYS H H 7.36 0.05 1 - 1005 573 VAL H H 7.24 0.05 1 - 1009 574 ILE H H 7.17 0.05 1 - 1013 575 ASP H H 8.07 0.05 1 - 1017 576 GLN H H 7.66 0.05 1 - 1021 577 PHE H H 8.05 0.05 1 - 1025 578 GLY H H 7.99 0.05 1 - 1028 579 GLU H H 7.84 0.05 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr16984.str.corr b/train_model/shifts/bmr16984.str.corr deleted file mode 100644 index ba4e503..0000000 --- a/train_model/shifts/bmr16984.str.corr +++ /dev/null @@ -1,1943 +0,0 @@ -data_16984 - -#Corrected using PDB structure: 1RPJA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 13 N CA 58.38 51.07 -# 58 K CA 63.91 55.65 -# 59 N CA 60.54 52.48 -# 91 D CA 60.75 54.01 -#227 D CA 60.96 55.15 -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 11 L CB 47.20 41.90 -# 44 D CB 34.29 40.14 -# 75 M CB 37.57 31.94 -# 81 W CB 40.18 30.59 -#224 V CB 40.76 34.47 -#258 K CB 41.05 32.03 -#261 V CB 39.20 31.42 -#265 K CB 41.01 32.10 -#269 V CB 38.69 32.34 -#272 L CB 29.77 41.61 -#273 D CB 34.04 39.64 -#288 Q CB 38.21 29.02 -# -#After reference correction, the following residues still -#have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 16 W C 172.00 178.82 -# 17 V C 171.58 177.72 -# 18 D C 170.69 178.41 -# 19 M C 172.91 178.13 -# 21 K C 171.57 178.81 -# 24 E C 169.84 179.24 -# 25 D C 171.11 178.51 -# 26 E C 172.06 178.69 -# 27 A C 170.28 179.76 -# 28 K C 170.25 179.42 -# 30 L C 172.45 177.73 -# 51 L C 171.19 178.76 -# 52 F C 171.57 176.90 -# 53 E C 171.10 178.77 -# 54 D C 170.70 178.06 -# 55 L C 170.25 179.29 -# 68 L C 171.18 177.17 -# 71 V C 172.01 177.23 -# 78 A C 170.25 179.37 -# 79 R C 171.11 178.58 -# 81 W C 171.22 178.43 -# 82 K C 172.01 178.85 -# 96 M C 171.11 178.49 -# 98 N C 172.00 177.19 -# 99 L C 173.18 178.96 -#100 K C 168.51 178.76 -#111 T C 179.00 171.83 -#115 V C 172.00 177.70 -#116 A C 169.81 179.54 -#117 V C 172.89 178.69 -#119 A C 169.38 179.96 -#120 K C 172.44 179.74 -#126 I C 170.71 177.84 -#127 D C 171.14 179.21 -#128 K C 171.11 179.03 -#129 L C 171.13 178.91 -#131 A C 170.69 179.36 -#132 E C 172.00 179.48 -#143 A C 171.57 176.99 -#146 A C 169.35 179.78 -#149 E C 171.53 179.29 -#152 R C 170.70 178.36 -#153 N C 172.44 177.53 -#155 A C 174.67 179.86 -#156 T C 169.38 176.76 -#157 E C 171.99 179.16 -#160 K C 172.44 179.16 -#173 A C 170.70 175.88 -#177 R C 172.90 178.77 -#178 I C 171.11 178.13 -#179 K C 172.88 178.62 -#180 A C 171.56 179.38 -#181 L C 170.25 178.73 -#182 D C 171.13 178.34 -#183 V C 171.13 177.82 -#184 A C 171.57 179.51 -#188 L C 171.56 179.61 -#192 P C 172.44 177.83 -#202 D C 171.55 178.98 -#205 A C 171.57 179.58 -#206 M C 170.26 179.30 -#208 V C 172.43 177.87 -#210 Q C 172.92 178.31 -#211 A C 169.38 179.69 -#212 V C 172.34 178.01 -#213 A C 167.63 179.24 -#227 D C 171.12 179.25 -#230 P C 170.26 178.46 -#231 E C 171.13 178.60 -#232 A C 171.12 179.59 -#233 R C 170.69 179.45 -#234 K C 170.70 179.26 -#235 M C 171.16 179.06 -#236 V C 170.70 178.00 -#237 E C 172.00 178.22 -#238 A C 172.01 177.92 -#249 P C 171.58 178.31 -#250 A C 171.57 178.97 -#251 D C 169.81 178.43 -#252 I C 172.44 178.50 -#257 L C 171.99 178.94 -#259 L C 172.01 179.19 -#262 D C 170.59 178.37 -#264 E C 172.01 179.09 -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -# 91 D N 116.28 128.63 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -# 92 E H 10.03 7.99 -#227 D H 7.70 10.42 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A 2.75 2.89 1.87 0.10 0.02 -# -#bmr16984.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr16984.str file): -#HA CA CB CO N HN -#N/A +2.82 +2.82 +1.87 +0.10 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A +/-0.12 +/-0.15 +/-0.31 +/-0.25 +/-0.05 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A 0.948 0.985 -0.673 0.874 0.527 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A 0.938 1.080 1.460 1.858 0.358 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Backbone assignments of D-allose binding protein from Escherichia coli in the complex form with D-allose -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Millet Oscar . . - 2 Castano David . . - - stop_ - - _BMRB_accession_number 16984 - _BMRB_flat_file_name bmr16984.str - _Entry_type new - _Submission_date 2010-06-08 - _Accession_date 2010-06-08 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details . - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '13C chemical shifts' 690 - '1H chemical shifts' 224 - '15N chemical shifts' 224 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2010-08-19 original author . - - stop_ - - loop_ - _Related_BMRB_accession_number - _Relationship - - 16982 'Apo form' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title 'Backbone chemical shifts assignments of D: -allose binding protein in the free form and in complex with D: -allose.' - _Citation_status published - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID 20711759 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Castano David . . - 2 Millet Oscar . . - - stop_ - - _Journal_abbreviation 'Biomol. NMR Assignments' - _Journal_name_full 'Biomolecular NMR assignments' - _Journal_volume . - _Journal_issue . - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first . - _Page_last . - _Year 2010 - _Details . - - loop_ - _Keyword - - 'D-allose binding protein' - 'periplasmic binding protein' - 'hinge motion' - 'protein dynamics' - 'bacterial chemotaxis' - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name ALBP - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - ALBP $ALBP - D-allose $AOS - - stop_ - - _System_molecular_weight 30385 - _System_physical_state native - _System_oligomer_state ? - _System_paramagnetic no - _System_thiol_state . - _Database_query_date . - _Details . - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_ALBP - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common ALBP - _Molecular_mass 30385 - _Mol_thiol_state 'all free' - _Details . - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 288 - _Mol_residue_sequence -; -AAEYAVVLKTLSNPFWVDMK -KGIEDEAKTLGVSVDIFASP -SEGDFQSQLQLFEDLSNKNY -KGIAFAPLSSVNLVMPVARA -WKKGIYLVNLDEKIDMDNLK -KAGGNVEAFVTTDNVAVGAK -GASFIIDKLGAEGGEVAIIE -GKAGNASGEARRNGATEAFK -KASQIKLVASQPADWDRIKA -LDVATNVLQRNPNIKAIYCA -NDTMAMGVAQAVANAGKTGK -VLVVGTDGIPEARKMVEAGQ -MTATVAQNPADIGATGLKLM -VDAEKSGKVIPLDKAPEFKL -VDSILVTQ -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 ALA 2 ALA 3 GLU 4 TYR 5 ALA - 6 VAL 7 VAL 8 LEU 9 LYS 10 THR - 11 LEU 12 SER 13 ASN 14 PRO 15 PHE - 16 TRP 17 VAL 18 ASP 19 MET 20 LYS - 21 LYS 22 GLY 23 ILE 24 GLU 25 ASP - 26 GLU 27 ALA 28 LYS 29 THR 30 LEU - 31 GLY 32 VAL 33 SER 34 VAL 35 ASP - 36 ILE 37 PHE 38 ALA 39 SER 40 PRO - 41 SER 42 GLU 43 GLY 44 ASP 45 PHE - 46 GLN 47 SER 48 GLN 49 LEU 50 GLN - 51 LEU 52 PHE 53 GLU 54 ASP 55 LEU - 56 SER 57 ASN 58 LYS 59 ASN 60 TYR - 61 LYS 62 GLY 63 ILE 64 ALA 65 PHE - 66 ALA 67 PRO 68 LEU 69 SER 70 SER - 71 VAL 72 ASN 73 LEU 74 VAL 75 MET - 76 PRO 77 VAL 78 ALA 79 ARG 80 ALA - 81 TRP 82 LYS 83 LYS 84 GLY 85 ILE - 86 TYR 87 LEU 88 VAL 89 ASN 90 LEU - 91 ASP 92 GLU 93 LYS 94 ILE 95 ASP - 96 MET 97 ASP 98 ASN 99 LEU 100 LYS - 101 LYS 102 ALA 103 GLY 104 GLY 105 ASN - 106 VAL 107 GLU 108 ALA 109 PHE 110 VAL - 111 THR 112 THR 113 ASP 114 ASN 115 VAL - 116 ALA 117 VAL 118 GLY 119 ALA 120 LYS - 121 GLY 122 ALA 123 SER 124 PHE 125 ILE - 126 ILE 127 ASP 128 LYS 129 LEU 130 GLY - 131 ALA 132 GLU 133 GLY 134 GLY 135 GLU - 136 VAL 137 ALA 138 ILE 139 ILE 140 GLU - 141 GLY 142 LYS 143 ALA 144 GLY 145 ASN - 146 ALA 147 SER 148 GLY 149 GLU 150 ALA - 151 ARG 152 ARG 153 ASN 154 GLY 155 ALA - 156 THR 157 GLU 158 ALA 159 PHE 160 LYS - 161 LYS 162 ALA 163 SER 164 GLN 165 ILE - 166 LYS 167 LEU 168 VAL 169 ALA 170 SER - 171 GLN 172 PRO 173 ALA 174 ASP 175 TRP - 176 ASP 177 ARG 178 ILE 179 LYS 180 ALA - 181 LEU 182 ASP 183 VAL 184 ALA 185 THR - 186 ASN 187 VAL 188 LEU 189 GLN 190 ARG - 191 ASN 192 PRO 193 ASN 194 ILE 195 LYS - 196 ALA 197 ILE 198 TYR 199 CYS 200 ALA - 201 ASN 202 ASP 203 THR 204 MET 205 ALA - 206 MET 207 GLY 208 VAL 209 ALA 210 GLN - 211 ALA 212 VAL 213 ALA 214 ASN 215 ALA - 216 GLY 217 LYS 218 THR 219 GLY 220 LYS - 221 VAL 222 LEU 223 VAL 224 VAL 225 GLY - 226 THR 227 ASP 228 GLY 229 ILE 230 PRO - 231 GLU 232 ALA 233 ARG 234 LYS 235 MET - 236 VAL 237 GLU 238 ALA 239 GLY 240 GLN - 241 MET 242 THR 243 ALA 244 THR 245 VAL - 246 ALA 247 GLN 248 ASN 249 PRO 250 ALA - 251 ASP 252 ILE 253 GLY 254 ALA 255 THR - 256 GLY 257 LEU 258 LYS 259 LEU 260 MET - 261 VAL 262 ASP 263 ALA 264 GLU 265 LYS - 266 SER 267 GLY 268 LYS 269 VAL 270 ILE - 271 PRO 272 LEU 273 ASP 274 LYS 275 ALA - 276 PRO 277 GLU 278 PHE 279 LYS 280 LEU - 281 VAL 282 ASP 283 SER 284 ILE 285 LEU - 286 VAL 287 THR 288 GLN - - stop_ - - _Sequence_homology_query_date 2010-08-21 - _Sequence_homology_query_revised_last_date 2010-08-21 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - BMRB 16982 ALBP 100.00 288 100.00 100.00 2.22e-162 - PDB 1GUB "Hinge-Bending Motion Of D-Allose Binding Protein From Escherichia Coli: Three Open Conformations" 99.65 288 100.00 100.00 8.52e-162 - PDB 1GUD "Hinge-Bending Motion Of D-Allose Binding Protein From Escherichia Coli: Three Open Conformations" 100.00 288 100.00 100.00 2.22e-162 - PDB 1RPJ "Crystal Structure Of D-Allose Binding Protein From Escherichia Coli" 100.00 288 100.00 100.00 2.22e-162 - DBJ BAE78091 "D-allose transporter subunit [Escherichia coli str. K12 substr. W3110]" 100.00 311 100.00 100.00 9.65e-163 - DBJ BAG79910 "D-allose ABC transporter substrate binding component [Escherichia coli SE11]" 100.00 311 99.31 99.65 4.71e-162 - DBJ BAI33528 "D-allose-binding periplasmic protein [Escherichia coli O103:H2 str. 12009]" 100.00 311 99.31 100.00 5.34e-162 - DBJ BAI57509 "D-allose ABC transporter substrate binding component [Escherichia coli SE15]" 100.00 311 99.65 99.65 3.00e-162 - EMBL CAQ34437 "alsB [Escherichia coli BL21(DE3)]" 100.00 311 100.00 100.00 9.65e-163 - EMBL CAR05747 "D-allose transporter subunit ; periplasmic-binding component of ABC superfamily [Escherichia coli S88]" 100.00 311 99.65 99.65 3.00e-162 - EMBL CAR10927 "D-allose transporter subunit ; periplasmic-binding component of ABC superfamily [Escherichia coli ED1a]" 100.00 311 98.96 99.31 8.81e-161 - EMBL CAR20617 "D-allose transporter subunit ; periplasmic-binding component of ABC superfamily [Escherichia coli IAI39]" 100.00 311 99.65 99.65 3.00e-162 - EMBL CAS11965 "D-allose transporter subunit [Escherichia coli O127:H6 str. E2348/69]" 100.00 311 99.31 99.31 1.41e-161 - GB AAA96987 "ORF_f311 [Escherichia coli str. K-12 substr. MG1655]" 100.00 311 100.00 100.00 9.65e-163 - GB AAC77049 "D-allose transporter subunit [Escherichia coli str. K-12 substr. MG1655]" 100.00 311 100.00 100.00 9.65e-163 - GB AAN83519 "D-allose-binding periplasmic protein precursor [Escherichia coli CFT073]" 100.00 313 99.65 99.65 2.98e-162 - GB ABE10091 "D-allose-binding periplasmic protein precursor [Escherichia coli UTI89]" 100.00 313 99.65 99.65 2.98e-162 - GB ABG72275 "D-allose-binding periplasmic protein precursor [Escherichia coli 536]" 100.00 313 99.65 99.65 2.98e-162 - REF AP_004590 "D-allose transporter subunit [Escherichia coli str. K-12 substr. W3110]" 100.00 311 100.00 100.00 9.65e-163 - REF NP_418512 "D-allose transporter subunit [Escherichia coli str. K-12 substr. MG1655]" 100.00 311 100.00 100.00 9.65e-163 - REF NP_756945 "D-allose transporter subunit [Escherichia coli CFT073]" 100.00 313 99.65 99.65 2.98e-162 - REF YP_001726866 "D-allose transporter subunit [Escherichia coli ATCC 8739]" 100.00 311 100.00 100.00 9.65e-163 - REF YP_001732862 "D-allose ABC transporter periplasmic-binding protein [Escherichia coli str. K-12 substr. DH10B]" 100.00 311 100.00 100.00 9.65e-163 - SP P39265 "RecName: Full=D-allose-binding periplasmic protein; Short=ALBP; Flags: Precursor" 100.00 311 100.00 100.00 9.65e-163 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $ALBP 'E. coli' 562 Eubacteria . Escherichia coli - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $ALBP 'recombinant technology' . Escherichia coli . pET11d - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $ALBP 800 uM '[U-100% 13C; U-100% 15N; U-80% 2H]' - $AOS 5 mM 'natural abundance' - NaCl 150 mM 'natural abundance' - H2O 90 % 'natural abundance' - D2O 10 % 'natural abundance' - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_NMRPipe - _Saveframe_category software - - _Name NMRPipe - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Delaglio, Zhengrong and Bax' . . - - stop_ - - loop_ - _Task - - processing - - stop_ - - _Details . - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 800 - _Details . - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_2D_1H-15N_HSQC_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCO_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCO' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCA_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCA' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCACB_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCACB' - _Sample_label $sample_1 - -save_ - - -save_3D_HN(CO)CA_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HN(CO)CA' - _Sample_label $sample_1 - -save_ - - -save_3D_CBCA(CO)NH_6 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D CBCA(CO)NH' - _Sample_label $sample_1 - -save_ - - -save_2D_1H-13C_HSQC_7 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-13C HSQC' - _Sample_label $sample_1 - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 310 . K - pH 7.1 . pH - pressure 1 . atm - 'ionic strength' 150 . mM - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 - DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 - DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# The values other than 1 are used for those atoms with different # -# chemical shifts that cannot be assigned to stereospecific atoms # -# or to specific residues or chains. # -# # -# Index Value Definition # -# # -# 1 Unique (including isolated methyl protons, # -# geminal atoms, and geminal methyl # -# groups with identical chemical shifts) # -# (e.g. ILE HD11, HD12, HD13 protons) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups (e.g. ASP HB2 and HB3 # -# protons, LEU CD1 and CD2 carbons, or # -# LEU HD11, HD12, HD13 and HD21, HD22, # -# HD23 methyl protons) # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. TYR HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. LYS HG and # -# HD protons or TRP HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # -# 6 Intermolecular ambiguities (e.g. ASP 31 CA # -# in monomer 1 and ASP 31 CA in monomer 2 # -# of an asymmetrical homodimer, duplex # -# DNA assignments, or other assignments # -# that may apply to atoms in one or more # -# molecule in the molecular assembly) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Experiment_label - - '3D HNCO' - '3D HNCA' - '3D HNCACB' - '3D HN(CO)CA' - '3D CBCA(CO)NH' - - stop_ - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name ALBP - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 ALA C C 173.30 0.4 1 - 2 1 ALA CA C 51.80 0.20 1 - 3 1 ALA CB C 18.57 0.12 1 - 4 2 ALA H H 8.36 0.03 1 - 5 2 ALA CA C 51.49 0.20 1 - 6 2 ALA CB C 19.50 0.12 1 - 7 2 ALA N N 123.14 0.25 1 - 8 3 GLU H H 8.20 0.03 1 - 9 3 GLU C C 174.63 0.4 1 - 10 3 GLU CA C 57.35 0.20 1 - 11 3 GLU CB C 31.85 0.12 1 - 12 3 GLU N N 117.97 0.25 1 - 13 4 TYR H H 7.83 0.03 1 - 14 4 TYR CA C 56.56 0.20 1 - 15 4 TYR CB C 41.91 0.12 1 - 16 4 TYR N N 113.78 0.25 1 - 17 5 ALA H H 8.40 0.03 1 - 18 5 ALA CA C 49.04 0.20 1 - 19 5 ALA CB C 20.69 0.12 1 - 20 5 ALA N N 121.39 0.25 1 - 21 6 VAL H H 8.84 0.03 1 - 22 6 VAL CA C 59.58 0.20 1 - 23 6 VAL CB C 34.72 0.12 1 - 24 6 VAL N N 117.83 0.25 1 - 25 7 VAL H H 9.26 0.03 1 - 26 7 VAL C C 175.50 0.4 1 - 27 7 VAL CA C 60.72 0.20 1 - 28 7 VAL CB C 33.18 0.12 1 - 29 7 VAL N N 126.96 0.25 1 - 30 8 LEU H H 9.11 0.03 1 - 31 8 LEU CA C 52.10 0.20 1 - 32 8 LEU CB C 42.15 0.12 1 - 33 8 LEU N N 124.75 0.25 1 - 34 10 THR CA C 59.52 0.20 1 - 35 10 THR CB C 68.32 0.12 1 - 36 11 LEU H H 8.17 0.03 1 - 37 11 LEU C C 174.63 0.4 1 - 38 11 LEU CA C 58.09 0.20 1 - 39 11 LEU CB C 47.13 0.12 1 - 40 11 LEU N N 125.33 0.25 1 - 41 12 SER H H 8.07 0.03 1 - 42 12 SER C C 177.69 0.4 1 - 43 12 SER CA C 59.39 0.20 1 - 44 12 SER CB C 63.15 0.12 1 - 45 12 SER N N 113.96 0.25 1 - 46 13 ASN H H 7.09 0.03 1 - 47 13 ASN CA C 58.45 0.20 1 - 48 13 ASN CB C 41.05 0.12 1 - 49 13 ASN N N 121.02 0.25 1 - 50 14 PRO CA C 64.31 0.20 1 - 51 14 PRO CB C 32.69 0.12 1 - 52 15 PHE H H 8.23 0.03 1 - 53 15 PHE CA C 61.22 0.20 1 - 54 15 PHE CB C 39.46 0.12 1 - 55 15 PHE N N 119.79 0.25 1 - 56 16 TRP C C 172.00 0.4 1 - 57 16 TRP CA C 57.88 0.20 1 - 58 17 VAL H H 7.20 0.03 1 - 59 17 VAL C C 171.58 0.4 1 - 60 17 VAL CA C 66.24 0.20 1 - 61 17 VAL CB C 30.97 0.12 1 - 62 17 VAL N N 121.01 0.25 1 - 63 18 ASP H H 7.92 0.03 1 - 64 18 ASP C C 170.69 0.4 1 - 65 18 ASP CA C 56.79 0.20 1 - 66 18 ASP CB C 39.97 0.12 1 - 67 18 ASP N N 120.46 0.25 1 - 68 19 MET H H 7.35 0.03 1 - 69 19 MET C C 172.91 0.4 1 - 70 19 MET CA C 59.40 0.20 1 - 71 19 MET CB C 30.62 0.12 1 - 72 19 MET N N 119.91 0.25 1 - 73 20 LYS H H 8.20 0.03 1 - 74 20 LYS CA C 60.00 0.20 1 - 75 20 LYS CB C 31.75 0.12 1 - 76 20 LYS N N 119.85 0.25 1 - 77 21 LYS H H 7.79 0.03 1 - 78 21 LYS C C 171.57 0.4 1 - 79 21 LYS CA C 58.86 0.20 1 - 80 21 LYS CB C 31.33 0.12 1 - 81 21 LYS N N 118.26 0.25 1 - 82 22 GLY H H 7.90 0.03 1 - 83 22 GLY CA C 46.59 0.20 1 - 84 22 GLY N N 104.46 0.25 1 - 85 23 ILE H H 8.49 0.03 1 - 86 23 ILE CA C 61.82 0.20 1 - 87 23 ILE CB C 39.58 0.12 1 - 88 23 ILE N N 119.09 0.25 1 - 89 24 GLU H H 8.61 0.03 1 - 90 24 GLU C C 169.84 0.4 1 - 91 24 GLU CA C 59.60 0.20 1 - 92 24 GLU CB C 28.91 0.12 1 - 93 24 GLU N N 118.23 0.25 1 - 94 25 ASP H H 8.57 0.03 1 - 95 25 ASP C C 171.11 0.4 1 - 96 25 ASP CA C 57.15 0.20 1 - 97 25 ASP CB C 39.59 0.12 1 - 98 25 ASP N N 119.64 0.25 1 - 99 26 GLU H H 7.93 0.03 1 - 100 26 GLU C C 172.06 0.4 1 - 101 26 GLU CA C 57.77 0.20 1 - 102 26 GLU CB C 27.72 0.12 1 - 103 26 GLU N N 122.70 0.25 1 - 104 27 ALA H H 8.91 0.03 1 - 105 27 ALA C C 170.28 0.4 1 - 106 27 ALA CA C 55.33 0.20 1 - 107 27 ALA CB C 16.98 0.12 1 - 108 27 ALA N N 122.17 0.25 1 - 109 28 LYS H H 7.47 0.03 1 - 110 28 LYS C C 170.25 0.4 1 - 111 28 LYS CA C 58.78 0.20 1 - 112 28 LYS CB C 31.32 0.12 1 - 113 28 LYS N N 116.41 0.25 1 - 114 29 THR H H 7.70 0.03 1 - 115 29 THR CA C 65.70 0.20 1 - 116 29 THR CB C 68.21 0.12 1 - 117 29 THR N N 117.31 0.25 1 - 118 30 LEU H H 8.46 0.03 1 - 119 30 LEU C C 172.45 0.4 1 - 120 30 LEU CA C 55.34 0.20 1 - 121 30 LEU CB C 42.64 0.12 1 - 122 30 LEU N N 119.05 0.25 1 - 123 31 GLY H H 8.08 0.03 1 - 124 31 GLY C C 174.64 0.4 1 - 125 31 GLY CA C 46.20 0.20 1 - 126 31 GLY N N 108.65 0.25 1 - 127 32 VAL H H 8.80 0.03 1 - 128 32 VAL CA C 61.22 0.20 1 - 129 32 VAL CB C 34.69 0.12 1 - 130 32 VAL N N 117.74 0.25 1 - 131 33 SER H H 8.60 0.03 1 - 132 33 SER C C 173.83 0.4 1 - 133 33 SER CA C 56.16 0.20 1 - 134 33 SER CB C 64.74 0.12 1 - 135 33 SER N N 115.97 0.25 1 - 136 34 VAL H H 8.47 0.03 1 - 137 34 VAL C C 176.22 0.4 1 - 138 34 VAL CA C 58.57 0.20 1 - 139 34 VAL CB C 35.14 0.12 1 - 140 34 VAL N N 119.07 0.25 1 - 141 35 ASP H H 8.69 0.03 1 - 142 35 ASP C C 175.94 0.4 1 - 143 35 ASP CA C 52.81 0.20 1 - 144 35 ASP CB C 43.43 0.12 1 - 145 35 ASP N N 127.10 0.25 1 - 146 36 ILE H H 8.31 0.03 1 - 147 36 ILE C C 175.94 0.4 1 - 148 36 ILE CA C 60.26 0.20 1 - 149 36 ILE CB C 38.21 0.12 1 - 150 36 ILE N N 121.57 0.25 1 - 151 37 PHE H H 9.26 0.03 1 - 152 37 PHE C C 176.69 0.4 1 - 153 37 PHE CA C 55.94 0.20 1 - 154 37 PHE CB C 44.13 0.12 1 - 155 37 PHE N N 126.10 0.25 1 - 156 38 ALA H H 8.61 0.03 1 - 157 38 ALA C C 174.63 0.4 1 - 158 38 ALA CA C 50.87 0.20 1 - 159 38 ALA CB C 21.77 0.12 1 - 160 38 ALA N N 119.95 0.25 1 - 161 39 SER H H 7.56 0.03 1 - 162 39 SER CA C 58.19 0.20 1 - 163 39 SER CB C 62.59 0.12 1 - 164 39 SER N N 115.14 0.25 1 - 165 40 PRO C C 173.75 0.4 1 - 166 40 PRO CA C 65.25 0.20 1 - 167 40 PRO CB C 31.59 0.12 1 - 168 41 SER H H 7.60 0.03 1 - 169 41 SER CA C 56.74 0.20 1 - 170 41 SER CB C 65.96 0.12 1 - 171 41 SER N N 109.51 0.25 1 - 172 42 GLU CA C 57.78 0.20 1 - 173 42 GLU CB C 29.38 0.12 1 - 174 43 GLY H H 7.36 0.03 1 - 175 43 GLY C C 175.06 0.4 1 - 176 43 GLY CA C 46.20 0.20 1 - 177 43 GLY N N 103.04 0.25 1 - 178 44 ASP H H 7.90 0.03 1 - 179 44 ASP C C 175.94 0.4 1 - 180 44 ASP CA C 58.21 0.20 1 - 181 44 ASP CB C 34.22 0.12 1 - 182 44 ASP N N 110.91 0.25 1 - 183 45 PHE H H 8.61 0.03 1 - 184 45 PHE C C 176.38 0.4 1 - 185 45 PHE CA C 58.17 0.20 1 - 186 45 PHE CB C 43.35 0.12 1 - 187 45 PHE N N 115.83 0.25 1 - 188 46 GLN H H 9.28 0.03 1 - 189 46 GLN CA C 57.57 0.20 1 - 190 46 GLN CB C 29.73 0.12 1 - 191 46 GLN N N 114.05 0.25 1 - 192 51 LEU H H 8.18 0.03 1 - 193 51 LEU C C 171.19 0.4 1 - 194 51 LEU CA C 57.40 0.20 1 - 195 51 LEU CB C 41.36 0.12 1 - 196 51 LEU N N 120.49 0.25 1 - 197 52 PHE H H 8.48 0.03 1 - 198 52 PHE C C 171.57 0.4 1 - 199 52 PHE CA C 61.82 0.20 1 - 200 52 PHE CB C 39.59 0.12 1 - 201 52 PHE N N 119.34 0.25 1 - 202 53 GLU H H 8.61 0.03 1 - 203 53 GLU C C 171.10 0.4 1 - 204 53 GLU CA C 59.59 0.20 1 - 205 53 GLU CB C 28.92 0.12 1 - 206 53 GLU N N 118.20 0.25 1 - 207 54 ASP H H 8.10 0.03 1 - 208 54 ASP C C 170.70 0.4 1 - 209 54 ASP CA C 57.09 0.20 1 - 210 54 ASP CB C 40.48 0.12 1 - 211 54 ASP N N 119.54 0.25 1 - 212 55 LEU H H 8.20 0.03 1 - 213 55 LEU C C 170.25 0.4 1 - 214 55 LEU CA C 57.33 0.20 1 - 215 55 LEU CB C 40.04 0.12 1 - 216 55 LEU N N 117.94 0.25 1 - 217 56 SER H H 8.20 0.03 1 - 218 56 SER CA C 60.73 0.20 1 - 219 56 SER CB C 62.46 0.12 1 - 220 56 SER N N 113.21 0.25 1 - 221 58 LYS CA C 63.98 0.20 1 - 222 58 LYS CB C 31.59 0.12 1 - 223 59 ASN C C 174.61 0.4 1 - 224 59 ASN CA C 60.61 0.20 1 - 225 59 ASN CB C 37.20 0.12 1 - 226 60 TYR H H 7.60 0.03 1 - 227 60 TYR C C 175.94 0.4 1 - 228 60 TYR CA C 62.35 0.20 1 - 229 60 TYR CB C 37.95 0.12 1 - 230 60 TYR N N 122.00 0.25 1 - 231 61 LYS H H 9.02 0.03 1 - 232 61 LYS CA C 55.31 0.20 1 - 233 61 LYS CB C 35.71 0.12 1 - 234 61 LYS N N 121.62 0.25 1 - 235 64 ALA H H 8.89 0.03 1 - 236 64 ALA CA C 47.60 0.20 1 - 237 64 ALA CB C 22.11 0.12 1 - 238 64 ALA N N 130.56 0.25 1 - 239 67 PRO C C 174.63 0.4 1 - 240 67 PRO CA C 61.54 0.20 1 - 241 67 PRO CB C 32.10 0.12 1 - 242 68 LEU H H 8.95 0.03 1 - 243 68 LEU C C 171.18 0.4 1 - 244 68 LEU CA C 56.62 0.20 1 - 245 68 LEU CB C 42.90 0.12 1 - 246 68 LEU N N 117.35 0.25 1 - 247 69 SER H H 8.46 0.03 1 - 248 69 SER CA C 55.30 0.20 1 - 249 69 SER CB C 66.47 0.12 1 - 250 69 SER N N 113.77 0.25 1 - 251 70 SER CA C 61.13 0.20 1 - 252 71 VAL H H 7.47 0.03 1 - 253 71 VAL C C 172.01 0.4 1 - 254 71 VAL CA C 61.01 0.20 1 - 255 71 VAL CB C 33.54 0.12 1 - 256 71 VAL N N 110.11 0.25 1 - 257 72 ASN H H 8.15 0.03 1 - 258 72 ASN C C 174.19 0.4 1 - 259 72 ASN CA C 57.65 0.20 1 - 260 72 ASN CB C 36.85 0.12 1 - 261 72 ASN N N 122.67 0.25 1 - 262 73 LEU H H 8.64 0.03 1 - 263 73 LEU C C 174.59 0.4 1 - 264 73 LEU CA C 52.69 0.20 1 - 265 73 LEU CB C 40.70 0.12 1 - 266 73 LEU N N 115.71 0.25 1 - 267 74 VAL H H 7.13 0.03 1 - 268 74 VAL C C 174.21 0.4 1 - 269 74 VAL CA C 62.12 0.20 1 - 270 74 VAL CB C 30.71 0.12 1 - 271 74 VAL N N 118.86 0.25 1 - 272 75 MET H H 8.54 0.03 1 - 273 75 MET CA C 58.39 0.20 1 - 274 75 MET CB C 37.50 0.12 1 - 275 75 MET N N 113.16 0.25 1 - 276 77 VAL C C 173.35 0.4 1 - 277 77 VAL CA C 66.45 0.20 1 - 278 78 ALA H H 8.16 0.03 1 - 279 78 ALA C C 170.25 0.4 1 - 280 78 ALA CA C 56.14 0.20 1 - 281 78 ALA CB C 17.38 0.12 1 - 282 78 ALA N N 122.20 0.25 1 - 283 79 ARG H H 7.95 0.03 1 - 284 79 ARG C C 171.11 0.4 1 - 285 79 ARG CA C 59.59 0.20 1 - 286 79 ARG CB C 29.88 0.12 1 - 287 79 ARG N N 115.43 0.25 1 - 288 80 ALA H H 8.24 0.03 1 - 289 80 ALA CA C 54.76 0.20 1 - 290 80 ALA CB C 17.65 0.12 1 - 291 80 ALA N N 122.17 0.25 1 - 292 81 TRP C C 171.22 0.4 1 - 293 81 TRP CB C 40.11 0.12 1 - 294 82 LYS H H 8.33 0.03 1 - 295 82 LYS C C 172.01 0.4 1 - 296 82 LYS CA C 59.11 0.20 1 - 297 82 LYS CB C 32.49 0.12 1 - 298 82 LYS N N 119.54 0.25 1 - 299 83 LYS H H 7.51 0.03 1 - 300 83 LYS C C 173.74 0.4 1 - 301 83 LYS CA C 56.18 0.20 1 - 302 83 LYS CB C 32.28 0.12 1 - 303 83 LYS N N 116.63 0.25 1 - 304 84 GLY H H 7.93 0.03 1 - 305 84 GLY C C 176.38 0.4 1 - 306 84 GLY CA C 45.18 0.20 1 - 307 84 GLY N N 107.82 0.25 1 - 308 85 ILE H H 7.46 0.03 1 - 309 85 ILE C C 175.94 0.4 1 - 310 85 ILE CA C 61.22 0.20 1 - 311 85 ILE CB C 37.60 0.12 1 - 312 85 ILE N N 121.79 0.25 1 - 313 86 TYR H H 7.80 0.03 1 - 314 86 TYR C C 174.90 0.4 1 - 315 86 TYR CA C 58.99 0.20 1 - 316 86 TYR CB C 37.60 0.12 1 - 317 86 TYR N N 124.69 0.25 1 - 318 87 LEU H H 9.57 0.03 1 - 319 87 LEU CA C 54.11 0.20 1 - 320 87 LEU CB C 46.17 0.12 1 - 321 87 LEU N N 127.99 0.25 1 - 322 88 VAL C C 175.01 0.4 1 - 323 88 VAL CA C 60.63 0.20 1 - 324 88 VAL CB C 35.59 0.12 1 - 325 89 ASN H H 8.79 0.03 1 - 326 89 ASN CA C 50.20 0.20 1 - 327 89 ASN CB C 41.20 0.12 1 - 328 89 ASN N N 126.39 0.25 1 - 329 90 LEU H H 9.06 0.03 1 - 330 90 LEU C C 172.44 0.4 1 - 331 90 LEU CA C 53.31 0.20 1 - 332 90 LEU CB C 43.09 0.12 1 - 333 90 LEU N N 127.40 0.25 1 - 334 91 ASP H H 9.67 0.03 1 - 335 91 ASP C C 176.75 0.4 1 - 336 91 ASP CA C 60.82 0.20 1 - 337 91 ASP CB C 43.33 0.12 1 - 338 91 ASP N N 116.28 0.25 1 - 339 92 GLU H H 10.01 0.03 1 - 340 92 GLU C C 174.83 0.4 1 - 341 92 GLU CA C 54.52 0.20 1 - 342 92 GLU CB C 31.84 0.12 1 - 343 92 GLU N N 130.55 0.25 1 - 344 93 LYS H H 8.54 0.03 1 - 345 93 LYS C C 172.78 0.4 1 - 346 93 LYS CA C 58.17 0.20 1 - 347 93 LYS CB C 32.56 0.12 1 - 348 93 LYS N N 128.95 0.25 1 - 349 94 ILE H H 8.89 0.03 1 - 350 94 ILE C C 177.69 0.4 1 - 351 94 ILE CA C 61.21 0.20 1 - 352 94 ILE CB C 39.46 0.12 1 - 353 94 ILE N N 130.84 0.25 1 - 354 95 ASP H H 8.00 0.03 1 - 355 95 ASP C C 174.13 0.4 1 - 356 95 ASP CA C 54.07 0.20 1 - 357 95 ASP CB C 40.58 0.12 1 - 358 95 ASP N N 121.81 0.25 1 - 359 96 MET H H 8.27 0.03 1 - 360 96 MET C C 171.11 0.4 1 - 361 96 MET CA C 55.94 0.20 1 - 362 96 MET CB C 29.97 0.12 1 - 363 96 MET N N 129.42 0.25 1 - 364 97 ASP H H 8.21 0.03 1 - 365 97 ASP C C 175.06 0.4 1 - 366 97 ASP CA C 57.18 0.20 1 - 367 97 ASP CB C 40.12 0.12 1 - 368 97 ASP N N 121.06 0.25 1 - 369 98 ASN H H 8.34 0.03 1 - 370 98 ASN C C 172.00 0.4 1 - 371 98 ASN CA C 55.53 0.20 1 - 372 98 ASN CB C 37.94 0.12 1 - 373 98 ASN N N 119.10 0.25 1 - 374 99 LEU H H 8.65 0.03 1 - 375 99 LEU C C 173.18 0.4 1 - 376 99 LEU CA C 58.15 0.20 1 - 377 99 LEU CB C 41.07 0.12 1 - 378 99 LEU N N 122.53 0.25 1 - 379 100 LYS H H 8.19 0.03 1 - 380 100 LYS C C 168.51 0.4 1 - 381 100 LYS CA C 59.19 0.20 1 - 382 100 LYS CB C 30.70 0.12 1 - 383 100 LYS N N 119.33 0.25 1 - 384 101 LYS H H 7.69 0.03 1 - 385 101 LYS C C 173.01 0.4 1 - 386 101 LYS CA C 59.17 0.20 1 - 387 101 LYS CB C 31.72 0.12 1 - 388 101 LYS N N 120.51 0.25 1 - 389 102 ALA H H 7.63 0.03 1 - 390 102 ALA C C 173.32 0.4 1 - 391 102 ALA CA C 52.08 0.20 1 - 392 102 ALA CB C 18.29 0.12 1 - 393 102 ALA N N 120.21 0.25 1 - 394 103 GLY H H 7.86 0.03 1 - 395 103 GLY C C 177.26 0.4 1 - 396 103 GLY CA C 45.58 0.20 1 - 397 103 GLY N N 106.14 0.25 1 - 398 104 GLY H H 7.52 0.03 1 - 399 104 GLY C C 168.04 0.4 1 - 400 104 GLY CA C 43.13 0.20 1 - 401 104 GLY N N 103.61 0.25 1 - 402 105 ASN H H 6.16 0.03 1 - 403 105 ASN CA C 49.64 0.20 1 - 404 105 ASN CB C 40.40 0.12 1 - 405 105 ASN N N 111.18 0.25 1 - 406 107 GLU C C 172.85 0.4 1 - 407 108 ALA H H 7.36 0.03 1 - 408 108 ALA C C 175.94 0.4 1 - 409 108 ALA CA C 50.21 0.20 1 - 410 108 ALA CB C 23.37 0.12 1 - 411 108 ALA N N 111.17 0.25 1 - 412 109 PHE H H 8.90 0.03 1 - 413 109 PHE CA C 53.91 0.20 1 - 414 109 PHE CB C 41.37 0.12 1 - 415 109 PHE N N 121.22 0.25 1 - 416 110 VAL CA C 59.07 0.20 1 - 417 110 VAL CB C 32.76 0.12 1 - 418 111 THR H H 8.27 0.03 1 - 419 111 THR C C 179.00 0.4 1 - 420 111 THR CA C 59.19 0.20 1 - 421 111 THR CB C 69.04 0.12 1 - 422 111 THR N N 121.03 0.25 1 - 423 112 THR H H 8.42 0.03 1 - 424 112 THR C C 175.94 0.4 1 - 425 112 THR CA C 61.42 0.20 1 - 426 112 THR CB C 68.17 0.12 1 - 427 112 THR N N 121.84 0.25 1 - 428 113 ASP H H 8.54 0.03 1 - 429 113 ASP C C 174.31 0.4 1 - 430 113 ASP CA C 53.30 0.20 1 - 431 113 ASP CB C 38.34 0.12 1 - 432 113 ASP N N 120.82 0.25 1 - 433 114 ASN H H 8.16 0.03 1 - 434 114 ASN C C 173.33 0.4 1 - 435 114 ASN CA C 56.51 0.20 1 - 436 114 ASN CB C 41.28 0.12 1 - 437 114 ASN N N 129.19 0.25 1 - 438 115 VAL H H 7.99 0.03 1 - 439 115 VAL C C 172.00 0.4 1 - 440 115 VAL CA C 65.49 0.20 1 - 441 115 VAL CB C 30.77 0.12 1 - 442 115 VAL N N 123.46 0.25 1 - 443 116 ALA H H 7.34 0.03 1 - 444 116 ALA C C 169.81 0.4 1 - 445 116 ALA CA C 53.90 0.20 1 - 446 116 ALA CB C 17.36 0.12 1 - 447 116 ALA N N 120.76 0.25 1 - 448 117 VAL H H 7.64 0.03 1 - 449 117 VAL C C 172.89 0.4 1 - 450 117 VAL CA C 66.30 0.20 1 - 451 117 VAL CB C 30.95 0.12 1 - 452 117 VAL N N 117.95 0.25 1 - 453 118 GLY H H 7.50 0.03 1 - 454 118 GLY CA C 46.79 0.20 1 - 455 118 GLY N N 103.91 0.25 1 - 456 119 ALA H H 8.29 0.03 1 - 457 119 ALA C C 169.38 0.4 1 - 458 119 ALA CA C 54.92 0.20 1 - 459 119 ALA CB C 17.56 0.12 1 - 460 119 ALA N N 122.22 0.25 1 - 461 120 LYS H H 8.73 0.03 1 - 462 120 LYS C C 172.44 0.4 1 - 463 120 LYS CA C 59.19 0.20 1 - 464 120 LYS CB C 32.27 0.12 1 - 465 120 LYS N N 120.48 0.25 1 - 466 121 GLY H H 7.98 0.03 1 - 467 121 GLY CA C 44.16 0.20 1 - 468 121 GLY N N 102.97 0.25 1 - 469 126 ILE C C 170.71 0.4 1 - 470 126 ILE CA C 65.56 0.20 1 - 471 126 ILE CB C 37.80 0.12 1 - 472 127 ASP H H 8.07 0.03 1 - 473 127 ASP C C 171.14 0.4 1 - 474 127 ASP CA C 56.96 0.20 1 - 475 127 ASP CB C 40.40 0.12 1 - 476 127 ASP N N 120.01 0.25 1 - 477 128 LYS H H 7.91 0.03 1 - 478 128 LYS C C 171.11 0.4 1 - 479 128 LYS CA C 56.68 0.20 1 - 480 128 LYS CB C 30.96 0.12 1 - 481 128 LYS N N 118.19 0.25 1 - 482 129 LEU H H 8.24 0.03 1 - 483 129 LEU C C 171.13 0.4 1 - 484 129 LEU CA C 55.84 0.20 1 - 485 129 LEU CB C 40.17 0.12 1 - 486 129 LEU N N 117.18 0.25 1 - 487 130 GLY H H 7.36 0.03 1 - 488 130 GLY CA C 45.17 0.20 1 - 489 130 GLY N N 104.16 0.25 1 - 490 131 ALA C C 170.69 0.4 1 - 491 131 ALA CA C 54.39 0.20 1 - 492 131 ALA CB C 17.96 0.12 1 - 493 132 GLU H H 8.53 0.03 1 - 494 132 GLU C C 172.00 0.4 1 - 495 132 GLU CA C 57.97 0.20 1 - 496 132 GLU CB C 29.22 0.12 1 - 497 132 GLU N N 114.16 0.25 1 - 498 133 GLY H H 7.25 0.03 1 - 499 133 GLY C C 177.69 0.4 1 - 500 133 GLY CA C 45.40 0.20 1 - 501 133 GLY N N 103.59 0.25 1 - 502 134 GLY H H 8.04 0.03 1 - 503 134 GLY C C 175.49 0.4 1 - 504 134 GLY CA C 43.97 0.20 1 - 505 134 GLY N N 108.64 0.25 1 - 506 135 GLU H H 8.49 0.03 1 - 507 135 GLU CA C 54.72 0.20 1 - 508 135 GLU CB C 30.54 0.12 1 - 509 135 GLU N N 118.78 0.25 1 - 510 137 ALA C C 171.12 0.4 1 - 511 137 ALA CA C 54.22 0.20 1 - 512 137 ALA CB C 19.00 0.12 1 - 513 138 ILE H H 8.74 0.03 1 - 514 138 ILE CA C 62.23 0.20 1 - 515 138 ILE CB C 40.69 0.12 1 - 516 138 ILE N N 113.73 0.25 1 - 517 139 ILE C C 174.61 0.4 1 - 518 139 ILE CA C 57.42 0.20 1 - 519 139 ILE CB C 35.72 0.12 1 - 520 140 GLU H H 8.43 0.03 1 - 521 140 GLU C C 173.33 0.4 1 - 522 140 GLU CA C 54.22 0.20 1 - 523 140 GLU CB C 30.57 0.12 1 - 524 140 GLU N N 125.61 0.25 1 - 525 141 GLY H H 7.49 0.03 1 - 526 141 GLY CA C 42.72 0.20 1 - 527 141 GLY N N 104.89 0.25 1 - 528 142 LYS C C 173.45 0.4 1 - 529 142 LYS CA C 59.48 0.20 1 - 530 142 LYS CB C 32.40 0.12 1 - 531 143 ALA H H 9.16 0.03 1 - 532 143 ALA C C 171.57 0.4 1 - 533 143 ALA CA C 53.62 0.20 1 - 534 143 ALA CB C 17.52 0.12 1 - 535 143 ALA N N 134.05 0.25 1 - 536 144 GLY H H 9.33 0.03 1 - 537 144 GLY C C 175.50 0.4 1 - 538 144 GLY CA C 44.79 0.20 1 - 539 144 GLY N N 111.77 0.25 1 - 540 145 ASN H H 7.75 0.03 1 - 541 145 ASN C C 175.81 0.4 1 - 542 145 ASN CA C 53.01 0.20 1 - 543 145 ASN CB C 36.90 0.12 1 - 544 145 ASN N N 121.51 0.25 1 - 545 146 ALA H H 9.92 0.03 1 - 546 146 ALA C C 169.35 0.4 1 - 547 146 ALA CA C 55.30 0.20 1 - 548 146 ALA CB C 19.04 0.12 1 - 549 146 ALA N N 129.99 0.25 1 - 550 147 SER H H 9.94 0.03 1 - 551 147 SER C C 172.88 0.4 1 - 552 147 SER CA C 61.03 0.20 1 - 553 147 SER CB C 63.12 0.12 1 - 554 147 SER N N 120.13 0.25 1 - 555 148 GLY H H 7.97 0.03 1 - 556 148 GLY C C 172.93 0.4 1 - 557 148 GLY CA C 47.18 0.20 1 - 558 148 GLY N N 107.12 0.25 1 - 559 149 GLU H H 8.88 0.03 1 - 560 149 GLU C C 171.53 0.4 1 - 561 149 GLU CA C 59.09 0.20 1 - 562 149 GLU CB C 28.95 0.12 1 - 563 149 GLU N N 123.89 0.25 1 - 564 150 ALA H H 8.26 0.03 1 - 565 150 ALA CA C 54.92 0.20 1 - 566 150 ALA CB C 19.09 0.12 1 - 567 150 ALA N N 120.88 0.25 1 - 568 151 ARG CA C 59.41 0.20 1 - 569 152 ARG C C 170.70 0.4 1 - 570 152 ARG CA C 59.48 0.20 1 - 571 152 ARG CB C 28.71 0.12 1 - 572 153 ASN H H 9.33 0.03 1 - 573 153 ASN C C 172.44 0.4 1 - 574 153 ASN CA C 56.34 0.20 1 - 575 153 ASN CB C 37.54 0.12 1 - 576 153 ASN N N 123.39 0.25 1 - 577 154 GLY H H 9.14 0.03 1 - 578 154 GLY CA C 47.22 0.20 1 - 579 154 GLY N N 107.56 0.25 1 - 580 155 ALA H H 7.97 0.03 1 - 581 155 ALA C C 174.67 0.4 1 - 582 155 ALA CA C 54.61 0.20 1 - 583 155 ALA CB C 16.99 0.12 1 - 584 155 ALA N N 121.25 0.25 1 - 585 156 THR H H 7.54 0.03 1 - 586 156 THR C C 169.38 0.4 1 - 587 156 THR CA C 67.51 0.20 1 - 588 156 THR CB C 68.39 0.12 1 - 589 156 THR N N 119.79 0.25 1 - 590 157 GLU H H 8.35 0.03 1 - 591 157 GLU C C 171.99 0.4 1 - 592 157 GLU CA C 58.86 0.20 1 - 593 157 GLU CB C 28.53 0.12 1 - 594 157 GLU N N 119.79 0.25 1 - 595 158 ALA H H 6.99 0.03 1 - 596 158 ALA C C 176.81 0.4 1 - 597 158 ALA CA C 54.68 0.20 1 - 598 158 ALA CB C 17.30 0.12 1 - 599 158 ALA N N 119.90 0.25 1 - 600 159 PHE H H 8.48 0.03 1 - 601 159 PHE C C 176.37 0.4 1 - 602 159 PHE CA C 58.40 0.20 1 - 603 159 PHE CB C 37.39 0.12 1 - 604 159 PHE N N 115.75 0.25 1 - 605 160 LYS H H 8.40 0.03 1 - 606 160 LYS C C 172.44 0.4 1 - 607 160 LYS CA C 58.50 0.20 1 - 608 160 LYS CB C 31.79 0.12 1 - 609 160 LYS N N 117.82 0.25 1 - 610 161 LYS H H 7.13 0.03 1 - 611 161 LYS C C 174.60 0.4 1 - 612 161 LYS CA C 56.76 0.20 1 - 613 161 LYS CB C 32.14 0.12 1 - 614 161 LYS N N 115.56 0.25 1 - 615 162 ALA H H 7.46 0.03 1 - 616 162 ALA CA C 50.36 0.20 1 - 617 162 ALA CB C 18.98 0.12 1 - 618 162 ALA N N 124.42 0.25 1 - 619 163 SER C C 175.06 0.4 1 - 620 163 SER CA C 61.12 0.20 1 - 621 163 SER CB C 62.50 0.12 1 - 622 164 GLN H H 9.63 0.03 1 - 623 164 GLN C C 175.05 0.4 1 - 624 164 GLN CA C 55.98 0.20 1 - 625 164 GLN CB C 25.66 0.12 1 - 626 164 GLN N N 119.63 0.25 1 - 627 165 ILE H H 8.11 0.03 1 - 628 165 ILE C C 175.04 0.4 1 - 629 165 ILE CA C 57.03 0.20 1 - 630 165 ILE CB C 35.10 0.12 1 - 631 165 ILE N N 125.54 0.25 1 - 632 166 LYS H H 8.18 0.03 1 - 633 166 LYS C C 175.88 0.4 1 - 634 166 LYS CA C 54.07 0.20 1 - 635 166 LYS CB C 34.07 0.12 1 - 636 166 LYS N N 126.94 0.25 1 - 637 167 LEU H H 8.80 0.03 1 - 638 167 LEU C C 172.89 0.4 1 - 639 167 LEU CA C 54.20 0.20 1 - 640 167 LEU CB C 40.78 0.12 1 - 641 167 LEU N N 129.10 0.25 1 - 642 168 VAL H H 8.85 0.03 1 - 643 168 VAL C C 174.63 0.4 1 - 644 168 VAL CA C 61.27 0.20 1 - 645 168 VAL CB C 32.05 0.12 1 - 646 168 VAL N N 120.20 0.25 1 - 647 169 ALA H H 7.12 0.03 1 - 648 169 ALA CA C 52.30 0.20 1 - 649 169 ALA CB C 21.69 0.12 1 - 650 169 ALA N N 119.56 0.25 1 - 651 170 SER C C 175.94 0.4 1 - 652 170 SER CA C 57.51 0.20 1 - 653 170 SER CB C 63.07 0.12 1 - 654 171 GLN H H 8.41 0.03 1 - 655 171 GLN CA C 52.26 0.20 1 - 656 171 GLN CB C 33.16 0.12 1 - 657 171 GLN N N 123.84 0.25 1 - 658 172 PRO CA C 62.69 0.20 1 - 659 172 PRO CB C 32.87 0.12 1 - 660 173 ALA H H 8.35 0.03 1 - 661 173 ALA C C 170.70 0.4 1 - 662 173 ALA CA C 51.31 0.20 1 - 663 173 ALA CB C 17.82 0.12 1 - 664 173 ALA N N 119.40 0.25 1 - 665 174 ASP H H 7.21 0.03 1 - 666 174 ASP C C 176.81 0.4 1 - 667 174 ASP CA C 56.53 0.20 1 - 668 174 ASP CB C 38.24 0.12 1 - 669 174 ASP N N 111.79 0.25 1 - 670 175 TRP H H 7.66 0.03 1 - 671 175 TRP C C 175.51 0.4 1 - 672 175 TRP CA C 56.17 0.20 1 - 673 175 TRP CB C 28.80 0.12 1 - 674 175 TRP N N 109.53 0.25 1 - 675 176 ASP H H 8.17 0.03 1 - 676 176 ASP C C 175.00 0.4 1 - 677 176 ASP CA C 53.55 0.20 1 - 678 176 ASP CB C 44.97 0.12 1 - 679 176 ASP N N 122.05 0.25 1 - 680 177 ARG H H 8.92 0.03 1 - 681 177 ARG C C 172.90 0.4 1 - 682 177 ARG CA C 60.19 0.20 1 - 683 177 ARG CB C 31.13 0.12 1 - 684 177 ARG N N 127.67 0.25 1 - 685 178 ILE H H 7.82 0.03 1 - 686 178 ILE C C 171.11 0.4 1 - 687 178 ILE CA C 62.96 0.20 1 - 688 178 ILE CB C 35.60 0.12 1 - 689 178 ILE N N 118.96 0.25 1 - 690 179 LYS H H 8.96 0.03 1 - 691 179 LYS C C 172.88 0.4 1 - 692 179 LYS CA C 59.20 0.20 1 - 693 179 LYS CB C 31.10 0.12 1 - 694 179 LYS N N 121.96 0.25 1 - 695 180 ALA H H 8.34 0.03 1 - 696 180 ALA C C 171.56 0.4 1 - 697 180 ALA CA C 55.55 0.20 1 - 698 180 ALA CB C 18.79 0.12 1 - 699 180 ALA N N 119.33 0.25 1 - 700 181 LEU H H 7.82 0.03 1 - 701 181 LEU C C 170.25 0.4 1 - 702 181 LEU CA C 58.92 0.20 1 - 703 181 LEU CB C 41.37 0.12 1 - 704 181 LEU N N 120.69 0.25 1 - 705 182 ASP H H 8.29 0.03 1 - 706 182 ASP C C 171.13 0.4 1 - 707 182 ASP CA C 57.97 0.20 1 - 708 182 ASP CB C 40.48 0.12 1 - 709 182 ASP N N 123.77 0.25 1 - 710 183 VAL H H 9.15 0.03 1 - 711 183 VAL C C 171.13 0.4 1 - 712 183 VAL CA C 66.08 0.20 1 - 713 183 VAL CB C 31.60 0.12 1 - 714 183 VAL N N 121.23 0.25 1 - 715 184 ALA H H 9.10 0.03 1 - 716 184 ALA C C 171.57 0.4 1 - 717 184 ALA CA C 54.92 0.20 1 - 718 184 ALA CB C 19.00 0.12 1 - 719 184 ALA N N 120.19 0.25 1 - 720 185 THR H H 8.28 0.03 1 - 721 185 THR C C 174.11 0.4 1 - 722 185 THR CA C 67.38 0.20 1 - 723 185 THR CB C 68.39 0.12 1 - 724 185 THR N N 115.36 0.25 1 - 725 186 ASN H H 7.55 0.03 1 - 726 186 ASN C C 172.87 0.4 1 - 727 186 ASN CA C 56.75 0.20 1 - 728 186 ASN CB C 38.52 0.12 1 - 729 186 ASN N N 119.95 0.25 1 - 730 187 VAL H H 8.62 0.03 1 - 731 187 VAL CA C 66.45 0.20 1 - 732 187 VAL CB C 30.99 0.12 1 - 733 187 VAL N N 120.85 0.25 1 - 734 188 LEU C C 171.56 0.4 1 - 735 189 GLN H H 7.61 0.03 1 - 736 189 GLN CA C 57.13 0.20 1 - 737 189 GLN CB C 30.35 0.12 1 - 738 189 GLN N N 116.76 0.25 1 - 739 190 ARG H H 8.72 0.03 1 - 740 190 ARG CA C 59.59 0.20 1 - 741 190 ARG CB C 28.74 0.12 1 - 742 190 ARG N N 118.55 0.25 1 - 743 192 PRO C C 172.44 0.4 1 - 744 193 ASN H H 9.16 0.03 1 - 745 193 ASN C C 174.63 0.4 1 - 746 193 ASN CA C 52.20 0.20 1 - 747 193 ASN CB C 37.77 0.12 1 - 748 193 ASN N N 115.82 0.25 1 - 749 194 ILE H H 7.55 0.03 1 - 750 194 ILE C C 173.81 0.4 1 - 751 194 ILE CA C 59.61 0.20 1 - 752 194 ILE CB C 38.24 0.12 1 - 753 194 ILE N N 118.03 0.25 1 - 754 195 LYS H H 9.09 0.03 1 - 755 195 LYS CA C 57.76 0.20 1 - 756 195 LYS CB C 32.94 0.12 1 - 757 195 LYS N N 119.53 0.25 1 - 758 199 CYS C C 177.26 0.4 1 - 759 199 CYS CA C 55.41 0.20 1 - 760 199 CYS CB C 30.90 0.12 1 - 761 200 ALA H H 8.12 0.03 1 - 762 200 ALA C C 173.75 0.4 1 - 763 200 ALA CA C 52.88 0.20 1 - 764 200 ALA CB C 18.32 0.12 1 - 765 200 ALA N N 118.08 0.25 1 - 766 201 ASN H H 7.15 0.03 1 - 767 201 ASN C C 173.72 0.4 1 - 768 201 ASN CA C 52.53 0.20 1 - 769 201 ASN CB C 39.87 0.12 1 - 770 201 ASN N N 110.93 0.25 1 - 771 202 ASP H H 7.60 0.03 1 - 772 202 ASP C C 171.55 0.4 1 - 773 202 ASP CA C 56.75 0.20 1 - 774 202 ASP CB C 42.26 0.12 1 - 775 202 ASP N N 121.47 0.25 1 - 776 203 THR H H 8.17 0.03 1 - 777 203 THR C C 172.88 0.4 1 - 778 203 THR CA C 66.50 0.20 1 - 779 203 THR CB C 68.12 0.12 1 - 780 203 THR N N 117.61 0.25 1 - 781 204 MET H H 7.89 0.03 1 - 782 204 MET CA C 59.19 0.20 1 - 783 204 MET CB C 31.95 0.12 1 - 784 204 MET N N 115.12 0.25 1 - 785 205 ALA H H 8.06 0.03 1 - 786 205 ALA C C 171.57 0.4 1 - 787 205 ALA CA C 55.13 0.20 1 - 788 205 ALA CB C 18.30 0.12 1 - 789 205 ALA N N 121.87 0.25 1 - 790 206 MET H H 8.50 0.03 1 - 791 206 MET C C 170.26 0.4 1 - 792 206 MET CA C 59.56 0.20 1 - 793 206 MET CB C 31.96 0.12 1 - 794 206 MET N N 116.56 0.25 1 - 795 207 GLY H H 7.58 0.03 1 - 796 207 GLY CA C 46.80 0.20 1 - 797 207 GLY N N 108.90 0.25 1 - 798 208 VAL C C 172.43 0.4 1 - 799 208 VAL CA C 65.96 0.20 1 - 800 208 VAL CB C 29.63 0.12 1 - 801 209 ALA H H 9.07 0.03 1 - 802 209 ALA CA C 54.92 0.20 1 - 803 209 ALA CB C 17.00 0.12 1 - 804 209 ALA N N 121.27 0.25 1 - 805 210 GLN H H 7.56 0.03 1 - 806 210 GLN C C 172.92 0.4 1 - 807 210 GLN CA C 58.27 0.20 1 - 808 210 GLN CB C 27.52 0.12 1 - 809 210 GLN N N 119.64 0.25 1 - 810 211 ALA H H 8.02 0.03 1 - 811 211 ALA C C 169.38 0.4 1 - 812 211 ALA CA C 55.12 0.20 1 - 813 211 ALA CB C 18.59 0.12 1 - 814 211 ALA N N 124.16 0.25 1 - 815 212 VAL H H 8.66 0.03 1 - 816 212 VAL C C 172.34 0.4 1 - 817 212 VAL CA C 66.50 0.20 1 - 818 212 VAL CB C 31.14 0.12 1 - 819 212 VAL N N 119.49 0.25 1 - 820 213 ALA H H 8.07 0.03 1 - 821 213 ALA C C 167.63 0.4 1 - 822 213 ALA CA C 54.67 0.20 1 - 823 213 ALA CB C 17.32 0.12 1 - 824 213 ALA N N 123.55 0.25 1 - 825 214 ASN H H 8.88 0.03 1 - 826 214 ASN C C 173.32 0.4 1 - 827 214 ASN CA C 54.91 0.20 1 - 828 214 ASN CB C 36.91 0.12 1 - 829 214 ASN N N 120.49 0.25 1 - 830 215 ALA H H 7.51 0.03 1 - 831 215 ALA C C 172.87 0.4 1 - 832 215 ALA CA C 51.47 0.20 1 - 833 215 ALA CB C 18.51 0.12 1 - 834 215 ALA N N 119.32 0.25 1 - 835 216 GLY H H 8.21 0.03 1 - 836 216 GLY C C 173.31 0.4 1 - 837 216 GLY CA C 45.99 0.20 1 - 838 216 GLY N N 108.08 0.25 1 - 839 217 LYS H H 8.01 0.03 1 - 840 217 LYS C C 171.53 0.4 1 - 841 217 LYS CA C 55.12 0.20 1 - 842 217 LYS CB C 33.59 0.12 1 - 843 217 LYS N N 115.76 0.25 1 - 844 218 THR H H 8.18 0.03 1 - 845 218 THR C C 174.19 0.4 1 - 846 218 THR CA C 66.14 0.20 1 - 847 218 THR CB C 67.75 0.12 1 - 848 218 THR N N 120.52 0.25 1 - 849 219 GLY H H 9.59 0.03 1 - 850 219 GLY C C 176.82 0.4 1 - 851 219 GLY CA C 45.21 0.20 1 - 852 219 GLY N N 117.22 0.25 1 - 853 220 LYS H H 7.71 0.03 1 - 854 220 LYS C C 175.05 0.4 1 - 855 220 LYS CA C 55.16 0.20 1 - 856 220 LYS CB C 34.84 0.12 1 - 857 220 LYS N N 120.10 0.25 1 - 858 221 VAL H H 7.79 0.03 1 - 859 221 VAL C C 177.69 0.4 1 - 860 221 VAL CA C 60.45 0.20 1 - 861 221 VAL CB C 33.26 0.12 1 - 862 221 VAL N N 118.39 0.25 1 - 863 222 LEU H H 8.80 0.03 1 - 864 222 LEU C C 173.75 0.4 1 - 865 222 LEU CA C 54.88 0.20 1 - 866 222 LEU CB C 40.48 0.12 1 - 867 222 LEU N N 126.00 0.25 1 - 868 223 VAL H H 8.50 0.03 1 - 869 223 VAL CA C 61.99 0.20 1 - 870 223 VAL CB C 34.77 0.12 1 - 871 223 VAL N N 121.26 0.25 1 - 872 224 VAL CA C 62.23 0.20 1 - 873 224 VAL CB C 40.69 0.12 1 - 874 226 THR C C 174.21 0.4 1 - 875 226 THR CA C 62.57 0.20 1 - 876 226 THR CB C 72.65 0.12 1 - 877 227 ASP H H 7.67 0.03 1 - 878 227 ASP C C 171.12 0.4 1 - 879 227 ASP CA C 61.03 0.20 1 - 880 227 ASP CB C 38.39 0.12 1 - 881 227 ASP N N 121.61 0.25 1 - 882 228 GLY H H 8.30 0.03 1 - 883 228 GLY CA C 46.12 0.20 1 - 884 228 GLY N N 113.17 0.25 1 - 885 230 PRO C C 170.26 0.4 1 - 886 230 PRO CA C 66.80 0.20 1 - 887 230 PRO CB C 31.47 0.12 1 - 888 231 GLU H H 10.16 0.03 1 - 889 231 GLU C C 171.13 0.4 1 - 890 231 GLU CA C 59.42 0.20 1 - 891 231 GLU CB C 29.34 0.12 1 - 892 231 GLU N N 117.40 0.25 1 - 893 232 ALA H H 7.15 0.03 1 - 894 232 ALA C C 171.12 0.4 1 - 895 232 ALA CA C 54.30 0.20 1 - 896 232 ALA CB C 17.84 0.12 1 - 897 232 ALA N N 120.48 0.25 1 - 898 233 ARG H H 8.04 0.03 1 - 899 233 ARG C C 170.69 0.4 1 - 900 233 ARG CA C 60.19 0.20 1 - 901 233 ARG CB C 28.26 0.12 1 - 902 233 ARG N N 116.93 0.25 1 - 903 234 LYS H H 8.04 0.03 1 - 904 234 LYS C C 170.70 0.4 1 - 905 234 LYS CA C 58.58 0.20 1 - 906 234 LYS CB C 30.95 0.12 1 - 907 234 LYS N N 119.24 0.25 1 - 908 235 MET H H 7.94 0.03 1 - 909 235 MET C C 171.16 0.4 1 - 910 235 MET CA C 59.59 0.20 1 - 911 235 MET CB C 33.03 0.12 1 - 912 235 MET N N 119.49 0.25 1 - 913 236 VAL H H 8.50 0.03 1 - 914 236 VAL C C 170.70 0.4 1 - 915 236 VAL CA C 64.48 0.20 1 - 916 236 VAL CB C 30.69 0.12 1 - 917 236 VAL N N 122.93 0.25 1 - 918 237 GLU H H 7.79 0.03 1 - 919 237 GLU C C 172.00 0.4 1 - 920 237 GLU CA C 59.16 0.20 1 - 921 237 GLU CB C 29.00 0.12 1 - 922 237 GLU N N 120.59 0.25 1 - 923 238 ALA H H 7.84 0.03 1 - 924 238 ALA C C 172.01 0.4 1 - 925 238 ALA CA C 52.08 0.20 1 - 926 238 ALA CB C 19.11 0.12 1 - 927 238 ALA N N 117.23 0.25 1 - 928 239 GLY H H 7.93 0.03 1 - 929 239 GLY C C 171.56 0.4 1 - 930 239 GLY CA C 45.27 0.20 1 - 931 239 GLY N N 106.95 0.25 1 - 932 240 GLN H H 8.36 0.03 1 - 933 240 GLN C C 174.63 0.4 1 - 934 240 GLN CA C 56.75 0.20 1 - 935 240 GLN CB C 29.47 0.12 1 - 936 240 GLN N N 118.78 0.25 1 - 937 241 MET H H 7.35 0.03 1 - 938 241 MET C C 176.37 0.4 1 - 939 241 MET CA C 54.90 0.20 1 - 940 241 MET CB C 36.82 0.12 1 - 941 241 MET N N 115.74 0.25 1 - 942 242 THR H H 8.96 0.03 1 - 943 242 THR C C 176.38 0.4 1 - 944 242 THR CA C 65.60 0.20 1 - 945 242 THR CB C 68.76 0.12 1 - 946 242 THR N N 119.69 0.25 1 - 947 243 ALA H H 7.85 0.03 1 - 948 243 ALA C C 174.20 0.4 1 - 949 243 ALA CA C 51.05 0.20 1 - 950 243 ALA CB C 22.68 0.12 1 - 951 243 ALA N N 115.34 0.25 1 - 952 244 THR H H 8.63 0.03 1 - 953 244 THR C C 172.91 0.4 1 - 954 244 THR CA C 60.41 0.20 1 - 955 244 THR CB C 67.21 0.12 1 - 956 244 THR N N 112.47 0.25 1 - 957 245 VAL H H 7.91 0.03 1 - 958 245 VAL C C 175.86 0.4 1 - 959 245 VAL CA C 62.03 0.20 1 - 960 245 VAL CB C 29.14 0.12 1 - 961 245 VAL N N 121.70 0.25 1 - 962 246 ALA H H 9.40 0.03 1 - 963 246 ALA C C 172.44 0.4 1 - 964 246 ALA CA C 52.69 0.20 1 - 965 246 ALA CB C 19.19 0.12 1 - 966 246 ALA N N 131.53 0.25 1 - 967 247 GLN H H 7.61 0.03 1 - 968 247 GLN C C 176.38 0.4 1 - 969 247 GLN CA C 54.50 0.20 1 - 970 247 GLN CB C 35.19 0.12 1 - 971 247 GLN N N 117.95 0.25 1 - 972 248 ASN H H 9.32 0.03 1 - 973 248 ASN CA C 49.65 0.20 1 - 974 248 ASN CB C 37.98 0.12 1 - 975 248 ASN N N 116.27 0.25 1 - 976 249 PRO C C 171.58 0.4 1 - 977 249 PRO CA C 63.58 0.20 1 - 978 249 PRO CB C 30.18 0.12 1 - 979 250 ALA H H 8.41 0.03 1 - 980 250 ALA C C 171.57 0.4 1 - 981 250 ALA CA C 55.96 0.20 1 - 982 250 ALA CB C 17.06 0.12 1 - 983 250 ALA N N 119.25 0.25 1 - 984 251 ASP H H 7.11 0.03 1 - 985 251 ASP C C 169.81 0.4 1 - 986 251 ASP CA C 56.15 0.20 1 - 987 251 ASP CB C 40.70 0.12 1 - 988 251 ASP N N 116.63 0.25 1 - 989 252 ILE H H 7.87 0.03 1 - 990 252 ILE C C 172.44 0.4 1 - 991 252 ILE CA C 65.52 0.20 1 - 992 252 ILE CB C 37.87 0.12 1 - 993 252 ILE N N 121.79 0.25 1 - 994 253 GLY H H 8.20 0.03 1 - 995 253 GLY C C 175.92 0.4 1 - 996 253 GLY CA C 47.20 0.20 1 - 997 253 GLY N N 103.07 0.25 1 - 998 254 ALA H H 8.71 0.03 1 - 999 254 ALA CA C 55.57 0.20 1 - 1000 254 ALA CB C 18.58 0.12 1 - 1001 254 ALA N N 123.55 0.25 1 - 1002 255 THR H H 8.30 0.03 1 - 1003 255 THR CA C 66.51 0.20 1 - 1004 255 THR CB C 67.68 0.12 1 - 1005 255 THR N N 113.17 0.25 1 - 1006 256 GLY H H 8.13 0.03 1 - 1007 256 GLY CA C 47.44 0.20 1 - 1008 256 GLY N N 107.25 0.25 1 - 1009 257 LEU C C 171.99 0.4 1 - 1010 257 LEU CA C 62.35 0.20 1 - 1011 257 LEU CB C 44.34 0.12 1 - 1012 258 LYS H H 8.78 0.03 1 - 1013 258 LYS CA C 57.31 0.20 1 - 1014 258 LYS CB C 40.98 0.12 1 - 1015 258 LYS N N 120.69 0.25 1 - 1016 259 LEU H H 7.61 0.03 1 - 1017 259 LEU C C 172.01 0.4 1 - 1018 259 LEU CA C 57.90 0.20 1 - 1019 259 LEU CB C 43.14 0.12 1 - 1020 259 LEU N N 116.76 0.25 1 - 1021 260 MET H H 7.79 0.03 1 - 1022 260 MET C C 173.74 0.4 1 - 1023 260 MET CA C 57.17 0.20 1 - 1024 260 MET CB C 30.47 0.12 1 - 1025 260 MET N N 116.40 0.25 1 - 1026 261 VAL H H 7.91 0.03 1 - 1027 261 VAL CA C 61.71 0.20 1 - 1028 261 VAL CB C 39.13 0.12 1 - 1029 261 VAL N N 116.23 0.25 1 - 1030 262 ASP C C 170.59 0.4 1 - 1031 262 ASP CA C 56.79 0.20 1 - 1032 262 ASP CB C 39.56 0.12 1 - 1033 263 ALA H H 7.84 0.03 1 - 1034 263 ALA CA C 54.53 0.20 1 - 1035 263 ALA CB C 16.89 0.12 1 - 1036 263 ALA N N 123.59 0.25 1 - 1037 264 GLU C C 172.01 0.4 1 - 1038 264 GLU CA C 59.52 0.20 1 - 1039 264 GLU CB C 31.42 0.12 1 - 1040 265 LYS H H 8.12 0.03 1 - 1041 265 LYS CA C 57.56 0.20 1 - 1042 265 LYS CB C 40.94 0.12 1 - 1043 265 LYS N N 116.33 0.25 1 - 1044 267 GLY C C 175.95 0.4 1 - 1045 267 GLY CA C 45.27 0.20 1 - 1046 268 LYS H H 8.13 0.03 1 - 1047 268 LYS C C 173.77 0.4 1 - 1048 268 LYS CA C 55.98 0.20 1 - 1049 268 LYS CB C 33.26 0.12 1 - 1050 268 LYS N N 118.48 0.25 1 - 1051 269 VAL H H 7.07 0.03 1 - 1052 269 VAL C C 173.28 0.4 1 - 1053 269 VAL CA C 60.40 0.20 1 - 1054 269 VAL CB C 38.62 0.12 1 - 1055 269 VAL N N 118.58 0.25 1 - 1056 270 ILE H H 10.60 0.03 1 - 1057 270 ILE CA C 58.98 0.20 1 - 1058 270 ILE CB C 39.85 0.12 1 - 1059 270 ILE N N 130.31 0.25 1 - 1060 271 PRO CA C 64.27 0.20 1 - 1061 271 PRO CB C 32.61 0.12 1 - 1062 272 LEU C C 173.32 0.4 1 - 1063 272 LEU CA C 59.12 0.20 1 - 1064 272 LEU CB C 29.70 0.12 1 - 1065 273 ASP H H 8.05 0.03 1 - 1066 273 ASP C C 174.62 0.4 1 - 1067 273 ASP CA C 53.08 0.20 1 - 1068 273 ASP CB C 33.97 0.12 1 - 1069 273 ASP N N 110.77 0.25 1 - 1070 274 LYS H H 7.11 0.03 1 - 1071 274 LYS C C 175.22 0.4 1 - 1072 274 LYS CA C 54.76 0.20 1 - 1073 274 LYS CB C 37.40 0.12 1 - 1074 274 LYS N N 121.30 0.25 1 - 1075 275 ALA H H 8.46 0.03 1 - 1076 275 ALA CA C 50.04 0.20 1 - 1077 275 ALA CB C 21.75 0.12 1 - 1078 275 ALA N N 129.02 0.25 1 - 1079 276 PRO CA C 62.63 0.20 1 - 1080 276 PRO CB C 31.35 0.12 1 - 1081 277 GLU H H 7.91 0.03 1 - 1082 277 GLU C C 175.01 0.4 1 - 1083 277 GLU CA C 56.55 0.20 1 - 1084 277 GLU CB C 32.70 0.12 1 - 1085 277 GLU N N 121.70 0.25 1 - 1086 278 PHE H H 8.73 0.03 1 - 1087 278 PHE C C 175.01 0.4 1 - 1088 278 PHE CA C 55.46 0.20 1 - 1089 278 PHE CB C 40.69 0.12 1 - 1090 278 PHE N N 124.25 0.25 1 - 1091 279 LYS H H 8.41 0.03 1 - 1092 279 LYS C C 176.81 0.4 1 - 1093 279 LYS CA C 53.65 0.20 1 - 1094 279 LYS CB C 34.32 0.12 1 - 1095 279 LYS N N 124.73 0.25 1 - 1096 280 LEU H H 8.12 0.03 1 - 1097 280 LEU C C 172.97 0.4 1 - 1098 280 LEU CA C 52.52 0.20 1 - 1099 280 LEU CB C 43.95 0.12 1 - 1100 280 LEU N N 122.18 0.25 1 - 1101 281 VAL H H 8.55 0.03 1 - 1102 281 VAL C C 174.19 0.4 1 - 1103 281 VAL CA C 61.01 0.20 1 - 1104 281 VAL CB C 32.46 0.12 1 - 1105 281 VAL N N 124.25 0.25 1 - 1106 282 ASP H H 8.56 0.03 1 - 1107 282 ASP C C 174.62 0.4 1 - 1108 282 ASP CA C 55.13 0.20 1 - 1109 282 ASP CB C 41.78 0.12 1 - 1110 282 ASP N N 126.62 0.25 1 - 1111 283 SER H H 8.59 0.03 1 - 1112 283 SER C C 176.40 0.4 1 - 1113 283 SER CA C 56.57 0.20 1 - 1114 283 SER CB C 66.86 0.12 1 - 1115 283 SER N N 114.74 0.25 1 - 1116 284 ILE H H 8.53 0.03 1 - 1117 284 ILE CA C 59.73 0.20 1 - 1118 284 ILE CB C 41.81 0.12 1 - 1119 284 ILE N N 117.38 0.25 1 - 1120 285 LEU H H 8.59 0.03 1 - 1121 285 LEU C C 175.21 0.4 1 - 1122 285 LEU CA C 55.73 0.20 1 - 1123 285 LEU CB C 42.24 0.12 1 - 1124 285 LEU N N 129.84 0.25 1 - 1125 286 VAL H H 9.05 0.03 1 - 1126 286 VAL C C 175.07 0.4 1 - 1127 286 VAL CA C 62.23 0.20 1 - 1128 286 VAL CB C 31.92 0.12 1 - 1129 286 VAL N N 129.84 0.25 1 - 1130 287 THR H H 8.27 0.03 1 - 1131 287 THR C C 176.81 0.4 1 - 1132 287 THR CA C 59.95 0.20 1 - 1133 287 THR CB C 70.70 0.12 1 - 1134 287 THR N N 116.03 0.25 1 - 1135 288 GLN H H 8.91 0.03 1 - 1136 288 GLN CA C 54.90 0.20 1 - 1137 288 GLN CB C 38.14 0.12 1 - 1138 288 GLN N N 125.63 0.25 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr17010.str.corr b/train_model/shifts/bmr17010.str.corr deleted file mode 100644 index 0d7c888..0000000 --- a/train_model/shifts/bmr17010.str.corr +++ /dev/null @@ -1,1531 +0,0 @@ -data_17010 - -#Corrected using PDB structure: 3WRP_ -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 82 I CA 55.34 64.60 -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 20 L CB 29.62 40.90 -# 82 I CB 29.42 37.30 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A -0.00 -0.12 N/A -0.33 -0.08 -# -#bmr17010.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr17010.str file): -#HA CA CB CO N HN -#N/A -0.06 -0.06 N/A -0.33 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A +/-0.17 +/-0.15 N/A +/-0.41 +/-0.07 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A 0.927 0.983 N/A 0.789 0.376 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A 0.741 0.640 N/A 1.846 0.318 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Backbone Amide relaxation parameters for wild-type Tryptophan Repressor -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Goel Anupam . . - - stop_ - - _BMRB_accession_number 17010 - _BMRB_flat_file_name bmr17010.str - _Entry_type new - _Submission_date 2010-06-19 - _Accession_date 2010-06-19 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details . - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - S2_parameters 1 - spectral_density_values 1 - T1_relaxation 1 - T2_relaxation 1 - heteronucl_NOE 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '13C chemical shifts' 158 - '1H chemical shifts' 85 - '15N chemical shifts' 85 - 'spectral density values' 62 - 'heteronuclear NOE values' 72 - 'T1 relaxation values' 72 - 'T2 relaxation values' 72 - 'order parameters' 61 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2010-07-09 original author . - - stop_ - - loop_ - _Related_BMRB_accession_number - _Relationship - - 17012 'mutant L75F Tryptophan Repressor' - 17013 'mutant A77V Tryptophan Repressor' - 17041 'Tryptophan repressor protein in holo-form' - 17046 'Tryptophan repressor L75F mutant in holo-form' - 17047 'Tryptophan repressor A77V mutant protein in holo-form' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_apo-TrpR_dynamics - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title -; -NMR Investigations of backbone amide dynamics of apo-L75F-TrpR, a temperature sensitive mutant of the tryptophan repressor protein (TrpR): comparison with the 15N NMR relaxation profiles of backbone amides -of wild type and A77V mutant TrpR apo-repressors. -; - _Citation_status submitted - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Goel Anupam . . - - stop_ - - _Journal_abbreviation Biochemistry - _Journal_volume . - _Journal_issue . - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first . - _Page_last . - _Year . - _Details . - -save_ - - -####################################### -# Cited references within the entry # -####################################### - -save_apo-L75F-TrpR_NMR_structure - _Saveframe_category citation - - _Citation_full . - _Citation_title 'Three-dimensional solution NMR structure of Apo-L75F-TrpR, a temperature-sensitive mutant of the tryptophan repressor protein.' - _Citation_status published - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID 12356295 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Tyler Robert . . - - stop_ - - _Journal_abbreviation Biochemistry - _Journal_name_full . - _Journal_volume 41 - _Journal_issue 40 - _Journal_CSD . - _Book_title . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_publisher . - _Book_publisher_city . - _Book_ISBN . - _Conference_title . - _Conference_site . - _Conference_state_province . - _Conference_country . - _Conference_start_date . - _Conference_end_date . - _Conference_abstract_number . - _Thesis_institution . - _Thesis_institution_city . - _Thesis_institution_country . - _Page_first 11954 - _Page_last 11962 - _Year 2002 - _Details . - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name 'Tryptophan apo-repressor' - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - 'Tryptophan apo-repressor' $apo-TrpR - - stop_ - - _System_molecular_weight 24710.2 - _System_physical_state native - _System_oligomer_state ? - _System_paramagnetic no - _System_thiol_state . - _Database_query_date . - _Details 'homodimer formed by hydrophobic interaction between protomer units' - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_apo-TrpR - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common apo-TrpR - _Molecular_mass 12355.1 - _Mol_thiol_state 'not present' - - loop_ - _Biological_function - - 'Regulation of L-Tryptophan expression' - - stop_ - - _Details . - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 108 - _Mol_residue_sequence -; -MAQQSPYSAAMAEQRHQEWL -RFVDLLKNAYQNDLHLPLLN -LMLTPDEREALGTRVRIVEE -LLRGEMSQRELKNELGAGIA -TITRGSNSLKAAPVELRQWL -EEVLLKSD -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 ALA 3 GLN 4 GLN 5 SER - 6 PRO 7 TYR 8 SER 9 ALA 10 ALA - 11 MET 12 ALA 13 GLU 14 GLN 15 ARG - 16 HIS 17 GLN 18 GLU 19 TRP 20 LEU - 21 ARG 22 PHE 23 VAL 24 ASP 25 LEU - 26 LEU 27 LYS 28 ASN 29 ALA 30 TYR - 31 GLN 32 ASN 33 ASP 34 LEU 35 HIS - 36 LEU 37 PRO 38 LEU 39 LEU 40 ASN - 41 LEU 42 MET 43 LEU 44 THR 45 PRO - 46 ASP 47 GLU 48 ARG 49 GLU 50 ALA - 51 LEU 52 GLY 53 THR 54 ARG 55 VAL - 56 ARG 57 ILE 58 VAL 59 GLU 60 GLU - 61 LEU 62 LEU 63 ARG 64 GLY 65 GLU - 66 MET 67 SER 68 GLN 69 ARG 70 GLU - 71 LEU 72 LYS 73 ASN 74 GLU 75 LEU - 76 GLY 77 ALA 78 GLY 79 ILE 80 ALA - 81 THR 82 ILE 83 THR 84 ARG 85 GLY - 86 SER 87 ASN 88 SER 89 LEU 90 LYS - 91 ALA 92 ALA 93 PRO 94 VAL 95 GLU - 96 LEU 97 ARG 98 GLN 99 TRP 100 LEU - 101 GLU 102 GLU 103 VAL 104 LEU 105 LEU - 106 LYS 107 SER 108 ASP - - stop_ - - _Sequence_homology_query_date 2010-07-10 - _Sequence_homology_query_revised_last_date 2010-07-10 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - BMRB 17012 apo-L75F-TrpR 100.00 108 99.07 99.07 6.42e-55 - BMRB 17013 apo-A77V-TrpR 100.00 108 99.07 99.07 9.58e-55 - BMRB 17041 TrpR 99.07 113 100.00 100.00 1.34e-54 - BMRB 2040 "trp repressor" 99.07 107 99.07 100.00 4.83e-54 - BMRB 2042 "trp repressor" 99.07 107 99.07 100.00 4.83e-54 - BMRB 2043 "trp repressor" 99.07 107 99.07 100.00 4.83e-54 - BMRB 2074 "trp repressor" 99.07 107 99.07 100.00 4.83e-54 - BMRB 2173 "trp repressor" 99.07 107 99.07 100.00 4.83e-54 - BMRB 2209 "trp repressor" 99.07 107 99.07 100.00 4.83e-54 - BMRB 2764 "trp repressor" 99.07 107 99.07 100.00 4.83e-54 - BMRB 441 "trp repressor" 99.07 107 100.00 100.00 1.59e-54 - BMRB 442 "trp repressor" 99.07 107 100.00 100.00 1.59e-54 - BMRB 916 "trp repressor" 99.07 107 100.00 100.00 1.59e-54 - PDB 1CO0 "Nmr Study Of Trp Repressor-Mtr Operator Dna Complex" 99.07 107 100.00 100.00 1.59e-54 - PDB 1JHG "Trp Repressor Mutant V58i" 93.52 101 99.01 100.00 2.84e-50 - PDB 1MI7 "Crystal Structure Of Domain Swapped Trp Aporepressor In 30%(VV) ISOPROPANOL" 99.07 107 100.00 100.00 1.59e-54 - PDB 1P6Z "E. Coli Trp Apo-Repressor, Monoclinic Crystal Form" 99.07 107 100.00 100.00 1.59e-54 - PDB 1RCS "Nmr Study Of Trp Repressor-Operator Dna Complex" 97.22 105 100.00 100.00 2.32e-53 - PDB 1TRO "Crystal Structure Of Trp Repressor Operator Complex At Atomic Resolution" 100.00 108 99.07 100.00 9.74e-55 - PDB 1TRR "Tandem Binding In Crystals Of A Trp RepressorOPERATOR HALF- Site Complex" 99.07 107 99.07 100.00 4.83e-54 - PDB 1WRP "Flexibility Of The Dna-Binding Domains Of Trp Repressor" 99.07 107 100.00 100.00 1.59e-54 - PDB 1WRS "Nmr Study Of Holo Trp Repressor" 97.22 105 100.00 100.00 2.32e-53 - PDB 1WRT "Nmr Study Of Apo Trp Repressor" 97.22 105 100.00 100.00 2.32e-53 - PDB 1ZT9 "E. Coli Trp Repressor, Tetragonal Crystal Form" 99.07 107 100.00 100.00 1.59e-54 - PDB 2OZ9 "E. Coli Trp Holorepressor, Orthorhombic Crystal Form" 99.07 107 100.00 100.00 1.59e-54 - PDB 2XDI "Tryptophan Repressor With L75f Mutation In Its Apo Form (No L-Tryptophan Bound)" 99.07 107 99.07 99.07 2.95e-54 - PDB 3WRP "Flexibility Of The Dna-Binding Domains Of Trp Repressor" 100.00 108 100.00 100.00 3.32e-55 - DBJ BAB38774 "regulator for trp operon and aroH [Escherichia coli O157:H7 str. Sakai]" 100.00 108 100.00 100.00 3.32e-55 - DBJ BAE78382 "DNA-binding transcriptional repressor, tryptophan-binding [Escherichia coli str. K12 substr. W3110]" 100.00 108 100.00 100.00 3.32e-55 - DBJ BAG80193 "tryptophan operon repressor [Escherichia coli SE11]" 100.00 108 100.00 100.00 3.32e-55 - DBJ BAI28718 "DNA-binding transcriptional repressor TrpR, tryptophan-binding [Escherichia coli O26:H11 str. 11368]" 100.00 108 100.00 100.00 3.32e-55 - DBJ BAI33927 "DNA-binding transcriptional repressor TrpR, tryptophan-binding [Escherichia coli O103:H2 str. 12009]" 100.00 108 100.00 100.00 3.32e-55 - EMBL CAQ34751 "trpR [Escherichia coli BL21(DE3)]" 100.00 108 100.00 100.00 3.32e-55 - EMBL CAQ91905 "DNA-binding transcriptional repressor, tryptophan-binding [Escherichia fergusonii ATCC 35469]" 98.15 108 100.00 100.00 7.15e-54 - EMBL CAR01357 "DNA-binding transcriptional repressor, tryptophan-binding [Escherichia coli IAI1]" 100.00 108 100.00 100.00 3.32e-55 - EMBL CAR06215 "DNA-binding transcriptional repressor, tryptophan-binding [Escherichia coli S88]" 100.00 108 99.07 100.00 7.77e-55 - EMBL CAR16133 "DNA-binding transcriptional repressor, tryptophan-binding [Escherichia coli UMN026]" 98.15 108 100.00 100.00 7.15e-54 - GB AAA72140 "trp operon repressor protein (trpR) [Escherichia coli]" 100.00 108 100.00 100.00 3.32e-55 - GB AAA97289 "CG Site No. 68; alternate gene name Rtry [Escherichia coli str. K-12 substr. MG1655]" 100.00 108 100.00 100.00 3.32e-55 - GB AAC77346 "DNA-binding transcriptional repressor, tryptophan-binding [Escherichia coli str. K-12 substr. MG1655]" 100.00 108 100.00 100.00 3.32e-55 - GB AAG59573 "regulator for trp operon and aroH; trp aporepressor [Escherichia coli O157:H7 EDL933]" 100.00 108 100.00 100.00 3.32e-55 - GB AAN45839 "regulator for trp operon and aroH; trp aporepressor [Shigella flexneri 2a str. 301]" 100.00 108 100.00 100.00 3.32e-55 - REF AP_004881 "DNA-binding transcriptional repressor, tryptophan-binding [Escherichia coli str. K-12 substr. W3110]" 100.00 108 100.00 100.00 3.32e-55 - REF NP_291006 "Trp operon repressor [Escherichia coli O157:H7 EDL933]" 100.00 108 100.00 100.00 3.32e-55 - REF NP_313378 "Trp operon repressor [Escherichia coli O157:H7 str. Sakai]" 100.00 108 100.00 100.00 3.32e-55 - REF NP_418810 "DNA-binding transcriptional repressor, tryptophan-binding [Escherichia coli str. K-12 substr. MG1655]" 100.00 108 100.00 100.00 3.32e-55 - REF NP_710132 "Trp operon repressor [Shigella flexneri 2a str. 301]" 100.00 108 100.00 100.00 3.32e-55 - SP A1AJW2 "RecName: Full=Trp operon repressor" 100.00 108 99.07 100.00 7.77e-55 - SP A7ZVT5 "RecName: Full=Trp operon repressor" 100.00 108 100.00 100.00 3.32e-55 - SP A8A8C2 "RecName: Full=Trp operon repressor" 100.00 108 100.00 100.00 3.32e-55 - SP B1IS26 "RecName: Full=Trp operon repressor" 100.00 108 100.00 100.00 3.32e-55 - SP B1LEK0 "RecName: Full=Trp operon repressor" 99.07 108 98.13 99.07 1.73e-53 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $apo-TrpR 'E. coli' 562 Bacteria . Escherichia coli - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $apo-TrpR 'recombinant technology' . Escherichia coli . pJPR2 - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details 'All samples had the same conditions' - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - H2O 95 % 'natural abundance' - D2O 5 % '[U-100% 2H]' - PMSF 0.1 mM 'natural abundance' - 'sodium phosphate' 50 mM 'natural abundance' - 'sodium azide' 0.01 % 'natural abundance' - 'sodium chloride' 500 mM 'natural abundance' - EDTA 1 mM 'natural abundance' - $apo-TrpR 1 mM '[U-100% 13C; U-100% 15N]' - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_TOPSPIN - _Saveframe_category software - - _Name TOPSPIN - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Bruker Biospin' . . - - stop_ - - loop_ - _Task - - collection - - stop_ - - _Details . - -save_ - - -save_NMRDraw - _Saveframe_category software - - _Name NMRDraw - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . - - stop_ - - loop_ - _Task - - processing - 'data analysis' - - stop_ - - _Details . - -save_ - - -save_SPARKY - _Saveframe_category software - - _Name SPARKY - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - Goddard . . - - stop_ - - loop_ - _Task - - 'chemical shift assignment' - 'peak picking' - 'data analysis' - - stop_ - - _Details . - -save_ - - -save_ModelFree - _Saveframe_category software - - _Name ModelFree - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - Palmer . . - - stop_ - - loop_ - _Task - - 'data analysis' - 'geometry optimization' - refinement - - stop_ - - _Details . - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DRX - _Field_strength 600 - _Details . - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_2D_1H-15N_HSQC_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCACB_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCACB' - _Sample_label $sample_1 - -save_ - - -save_3D_CBCA(CO)NH_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D CBCA(CO)NH' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCA_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCA' - _Sample_label $sample_1 - -save_ - - -save_2D_15N_T1_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 15N T1' - _Sample_label $sample_1 - -save_ - - -save_2D_15N_T2_interleaved_6 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 15N T2 interleaved' - _Sample_label $sample_1 - -save_ - - -save_2D_15N_{1H}_nOe_7 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 15N {1H} nOe' - _Sample_label $sample_1 - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details -; -50 mM potassium phosphate -500 mM NaCl -; - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 318 . K - pH 5.7 . pH - pressure 1 . atm - 'ionic strength' 1 . M - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 - DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 - DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# The values other than 1 are used for those atoms with different # -# chemical shifts that cannot be assigned to stereospecific atoms # -# or to specific residues or chains. # -# # -# Index Value Definition # -# # -# 1 Unique (including isolated methyl protons, # -# geminal atoms, and geminal methyl # -# groups with identical chemical shifts) # -# (e.g. ILE HD11, HD12, HD13 protons) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups (e.g. ASP HB2 and HB3 # -# protons, LEU CD1 and CD2 carbons, or # -# LEU HD11, HD12, HD13 and HD21, HD22, # -# HD23 methyl protons) # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. TYR HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. LYS HG and # -# HD protons or TRP HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # -# 6 Intermolecular ambiguities (e.g. ASP 31 CA # -# in monomer 1 and ASP 31 CA in monomer 2 # -# of an asymmetrical homodimer, duplex # -# DNA assignments, or other assignments # -# that may apply to atoms in one or more # -# molecule in the molecular assembly) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Experiment_label - - '2D 1H-15N HSQC' - '3D HNCACB' - '3D CBCA(CO)NH' - '3D HNCA' - - stop_ - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name 'Tryptophan apo-repressor' - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 3 GLN CA C 56.35 0.14 1 - 2 3 GLN CB C 30.22 0.02 1 - 3 4 GLN H H 8.46 0.01 1 - 7 5 SER H H 8.36 0.01 1 - 8 5 SER CA C 56.11 0.01 1 - 9 5 SER CB C 63.69 0.01 1 - 10 5 SER N N 117.95 0.01 1 - 11 7 TYR H H 7.93 0.01 1 - 12 7 TYR CA C 57.82 0.01 1 - 13 7 TYR CB C 38.76 0.01 1 - 14 7 TYR N N 118.75 0.01 1 - 15 8 SER H H 7.91 0.01 1 - 16 8 SER CA C 58.48 0.01 1 - 17 8 SER CB C 64.01 0.01 1 - 18 8 SER N N 116.65 0.01 1 - 19 9 ALA H H 8.32 0.01 1 - 20 9 ALA CA C 53.88 0.01 1 - 21 9 ALA CB C 18.99 0.01 1 - 22 9 ALA N N 125.95 0.01 1 - 23 10 ALA H H 8.09 0.01 1 - 24 10 ALA CA C 54.16 0.01 1 - 25 10 ALA CB C 19.17 0.01 1 - 26 10 ALA N N 121.45 0.01 1 - 27 11 MET H H 7.99 0.01 1 - 28 11 MET CA C 56.80 0.01 1 - 29 11 MET CB C 32.66 0.01 1 - 30 11 MET N N 118.05 0.01 1 - 31 12 ALA H H 8.11 0.01 1 - 32 12 ALA CA C 54.57 0.01 1 - 33 12 ALA CB C 18.85 0.01 1 - 34 12 ALA N N 122.85 0.01 1 - 35 13 GLU H H 8.20 0.01 1 - 36 13 GLU CA C 58.46 0.01 1 - 37 13 GLU CB C 29.63 0.01 1 - 38 13 GLU N N 119.05 0.01 1 - 39 14 GLN H H 8.15 0.01 1 - 40 14 GLN CA C 58.31 0.01 1 - 41 14 GLN CB C 28.31 0.01 1 - 43 15 ARG H H 8.29 0.01 1 - 44 15 ARG CA C 58.26 0.01 1 - 45 15 ARG CB C 30.46 0.01 1 - 46 15 ARG N N 117.95 0.01 1 - 48 16 HIS CB C 29.94 0.12 1 - 49 17 GLN H H 8.36 0.01 1 - 50 17 GLN CA C 59.19 0.01 1 - 51 17 GLN CB C 28.26 0.01 1 - 52 17 GLN N N 117.95 0.01 1 - 53 18 GLU H H 8.44 0.01 1 - 54 18 GLU CB C 27.72 0.01 1 - 55 18 GLU N N 119.85 0.02 1 - 56 19 TRP H H 8.11 0.01 1 - 60 20 LEU H H 8.01 0.01 1 - 61 20 LEU CB C 29.68 0.01 1 - 62 20 LEU N N 116.95 0.01 1 - 63 22 PHE H H 7.87 0.01 1 - 64 22 PHE CA C 62.00 0.01 1 - 65 22 PHE CB C 37.62 0.01 1 - 66 22 PHE N N 120.25 0.01 1 - 67 23 VAL H H 7.85 0.01 1 - 68 23 VAL N N 119.05 0.01 1 - 69 24 ASP H H 8.09 0.01 1 - 70 24 ASP CA C 57.77 0.01 1 - 71 24 ASP CB C 41.60 0.01 1 - 72 24 ASP N N 121.05 0.01 1 - 73 25 LEU H H 8.18 0.01 1 - 74 25 LEU CA C 54.23 0.01 1 - 75 25 LEU CB C 42.94 0.01 1 - 76 25 LEU N N 123.75 0.01 1 - 77 26 LEU H H 8.26 0.01 1 - 78 26 LEU CA C 57.46 0.01 1 - 79 26 LEU CB C 40.45 0.01 1 - 80 26 LEU N N 119.05 0.04 1 - 81 27 LYS H H 7.53 0.01 1 - 82 27 LYS CA C 60.00 0.01 1 - 83 27 LYS CB C 32.34 0.01 1 - 84 27 LYS N N 120.25 0.01 1 - 85 28 ASN H H 7.75 0.01 1 - 86 28 ASN CA C 56.06 0.01 1 - 87 28 ASN CB C 39.11 0.01 1 - 88 28 ASN N N 116.35 0.01 1 - 89 29 ALA H H 8.94 0.01 1 - 90 29 ALA CA C 55.37 0.01 1 - 91 29 ALA CB C 17.65 0.01 1 - 92 29 ALA N N 125.85 0.02 1 - 93 30 TYR H H 8.46 0.01 1 - 94 30 TYR CA C 61.07 0.01 1 - 95 30 TYR CB C 38.20 0.01 1 - 96 30 TYR N N 118.85 0.01 1 - 97 31 GLN H H 7.45 0.01 1 - 98 31 GLN CA C 58.14 0.01 1 - 99 31 GLN CB C 28.67 0.01 1 - 100 31 GLN N N 116.95 0.01 1 - 101 32 ASN H H 7.35 0.01 1 - 102 32 ASN CA C 53.30 0.01 1 - 103 32 ASN CB C 40.30 0.01 1 - 104 32 ASN N N 115.15 0.02 1 - 105 33 ASP H H 7.94 0.01 1 - 106 33 ASP CA C 56.36 0.01 1 - 107 33 ASP CB C 39.50 0.01 1 - 108 33 ASP N N 117.05 0.01 1 - 109 34 LEU H H 8.32 0.01 1 - 110 34 LEU CA C 53.69 0.01 1 - 111 34 LEU CB C 43.68 0.01 1 - 112 34 LEU N N 117.35 0.01 1 - 113 35 HIS H H 9.03 0.01 1 - 117 36 LEU H H 7.39 0.01 1 - 118 36 LEU CA C 59.46 0.01 1 - 119 36 LEU CB C 37.96 0.01 1 - 120 36 LEU N N 119.05 0.02 1 - 121 38 LEU H H 7.94 0.01 1 - 122 38 LEU CA C 58.09 0.01 1 - 123 38 LEU CB C 42.11 0.01 1 - 124 38 LEU N N 119.25 0.01 1 - 125 39 LEU H H 8.90 0.01 1 - 126 39 LEU CA C 58.52 0.01 1 - 127 39 LEU CB C 41.99 0.01 1 - 128 39 LEU N N 120.15 0.04 1 - 129 40 ASN H H 8.20 0.01 1 - 130 40 ASN CA C 54.74 0.01 1 - 131 40 ASN CB C 38.18 0.01 1 - 132 40 ASN N N 116.45 0.01 1 - 133 41 LEU H H 7.53 0.01 1 - 134 41 LEU CA C 57.41 0.01 1 - 135 41 LEU CB C 42.99 0.01 1 - 136 41 LEU N N 118.95 0.01 1 - 137 42 MET H H 8.10 0.01 1 - 141 43 LEU H H 7.83 0.01 1 - 145 46 ASP H H 8.07 0.01 1 - 146 46 ASP CA C 57.02 0.01 1 - 147 46 ASP CB C 40.40 0.01 1 - 148 46 ASP N N 114.35 0.01 1 - 149 47 GLU H H 7.57 0.01 1 - 152 47 GLU N N 122.35 0.01 1 - 153 48 ARG H H 7.87 0.01 1 - 154 48 ARG CA C 60.34 0.01 1 - 155 48 ARG CB C 30.63 0.01 1 - 156 48 ARG N N 117.75 0.01 1 - 157 49 GLU H H 7.85 0.01 1 - 158 49 GLU N N 117.15 0.01 1 - 159 50 ALA H H 7.95 0.01 1 - 160 50 ALA CA C 55.50 0.01 1 - 162 50 ALA N N 121.75 0.01 1 - 163 51 LEU H H 8.09 0.01 1 - 167 52 GLY H H 8.24 0.01 1 - 168 52 GLY CA C 47.41 0.01 1 - 169 52 GLY N N 104.45 0.01 1 - 170 54 ARG H H 8.56 0.01 1 - 171 54 ARG CA C 60.34 0.01 1 - 172 54 ARG CB C 30.53 0.01 1 - 173 54 ARG N N 120.75 0.01 1 - 174 55 VAL H H 7.86 0.01 1 - 178 56 ARG H H 7.26 0.01 1 - 181 56 ARG N N 119.25 0.01 1 - 182 58 VAL H H 8.08 0.01 1 - 183 58 VAL N N 118.75 0.01 1 - 184 59 GLU H H 8.46 0.01 1 - 185 59 GLU N N 119.15 0.30 1 - 186 60 GLU H H 8.25 0.01 1 - 187 60 GLU CA C 58.48 0.01 1 - 188 60 GLU CB C 29.04 0.01 1 - 189 60 GLU N N 115.85 0.04 1 - 190 61 LEU H H 8.79 0.01 1 - 191 61 LEU CA C 57.55 0.01 1 - 192 61 LEU CB C 42.01 0.01 1 - 193 61 LEU N N 122.55 0.03 1 - 194 62 LEU H H 8.30 0.01 1 - 195 62 LEU CA C 57.60 0.01 1 - 197 62 LEU N N 119.35 0.01 1 - 198 63 ARG H H 8.25 0.01 1 - 199 63 ARG CA C 59.09 0.01 1 - 200 63 ARG CB C 30.65 0.01 1 - 202 64 GLY H H 7.77 0.01 1 - 203 64 GLY CA C 46.65 0.01 1 - 204 64 GLY N N 104.15 0.02 1 - 205 65 GLU CA C 57.45 0.11 1 - 206 65 GLU CB C 30.92 0.12 1 - 207 66 MET H H 8.43 0.01 1 - 210 66 MET N N 118.95 0.01 1 - 211 67 SER H H 8.48 0.01 1 - 212 67 SER CA C 57.90 0.01 1 - 214 67 SER N N 117.05 0.01 1 - 215 68 GLN H H 8.58 0.01 1 - 216 68 GLN N N 120.35 0.01 1 - 217 69 ARG H H 8.11 0.01 1 - 218 69 ARG CA C 58.53 0.01 1 - 219 69 ARG N N 118.55 0.01 1 - 220 70 GLU H H 7.86 0.01 1 - 221 70 GLU CA C 57.70 0.01 1 - 222 70 GLU CB C 30.19 0.01 1 - 224 71 LEU H H 8.21 0.01 1 - 225 71 LEU CA C 56.85 0.01 1 - 226 71 LEU CB C 42.48 0.01 1 - 227 71 LEU N N 121.05 0.01 1 - 230 73 ASN H H 8.02 0.01 1 - 234 76 GLY H H 7.96 0.01 1 - 235 76 GLY CA C 46.22 0.01 1 - 236 76 GLY N N 107.95 0.01 1 - 237 77 ALA H H 7.51 0.01 1 - 241 78 GLY H H 8.34 0.01 1 - 244 82 ILE H H 7.89 0.01 1 - 248 85 GLY H H 8.20 0.01 1 - 250 85 GLY N N 108.15 0.01 1 - 251 86 SER H H 8.35 0.01 1 - 255 87 ASN H H 8.47 0.01 1 - 256 87 ASN N N 119.05 0.01 1 - 257 89 LEU H H 8.28 0.01 1 - 258 89 LEU CA C 57.65 0.01 1 - 259 89 LEU CB C 41.97 0.01 1 - 260 89 LEU N N 123.05 0.01 1 - 261 90 LYS H H 7.84 0.01 1 - 262 90 LYS CA C 58.83 0.01 1 - 263 90 LYS CB C 32.49 0.01 1 - 264 90 LYS N N 118.05 0.01 1 - 265 91 ALA H H 7.34 0.01 1 - 269 92 ALA H H 7.40 0.01 1 - 270 92 ALA CA C 50.42 0.01 1 - 271 92 ALA CB C 17.78 0.01 1 - 272 92 ALA N N 122.65 0.01 1 - 273 94 VAL H H 8.80 0.01 1 - 274 94 VAL CA C 66.45 0.01 1 - 275 94 VAL CB C 31.69 0.01 1 - 276 94 VAL N N 124.75 0.01 1 - 277 95 GLU H H 9.67 0.01 1 - 278 95 GLU CA C 60.02 0.01 1 - 279 95 GLU CB C 28.50 0.01 1 - 280 95 GLU N N 118.75 0.04 1 - 281 96 LEU H H 7.28 0.01 1 - 282 96 LEU CA C 57.41 0.01 1 - 283 96 LEU CB C 42.21 0.01 1 - 284 96 LEU N N 117.15 0.03 1 - 285 97 ARG H H 7.99 0.01 1 - 286 97 ARG CA C 59.78 0.01 1 - 287 97 ARG CB C 32.51 0.01 1 - 288 97 ARG N N 119.55 0.01 1 - 289 98 GLN H H 8.70 0.01 1 - 290 98 GLN CA C 59.10 0.01 1 - 291 98 GLN CB C 28.57 0.01 1 - 292 98 GLN N N 115.85 0.02 1 - 293 99 TRP H H 7.51 0.01 1 - 297 100 LEU H H 8.83 0.01 1 - 298 100 LEU CA C 57.63 0.01 1 - 299 100 LEU CB C 42.75 0.01 1 - 300 100 LEU N N 117.15 0.06 1 - 301 102 GLU H H 7.44 0.01 1 - 302 102 GLU CA C 59.36 0.01 1 - 303 102 GLU CB C 28.53 0.01 1 - 304 102 GLU N N 117.75 0.01 1 - 305 103 VAL H H 7.93 0.01 1 - 306 103 VAL CA C 64.44 0.01 1 - 307 103 VAL CB C 32.29 0.01 1 - 308 103 VAL N N 112.95 0.01 1 - 309 104 LEU H H 8.32 0.01 1 - 310 104 LEU CA C 56.11 0.01 1 - 311 104 LEU CB C 42.87 0.01 1 - 312 104 LEU N N 117.15 0.01 1 - 313 105 LEU H H 7.11 0.01 1 - 314 105 LEU CA C 55.33 0.31 1 - 315 105 LEU CB C 41.45 0.12 1 - 316 105 LEU N N 115.15 0.01 1 - 317 106 LYS H H 7.22 0.01 1 - 318 106 LYS CA C 56.38 0.01 1 - 319 106 LYS CB C 32.78 0.01 1 - 320 106 LYS N N 119.05 0.11 1 - 321 107 SER H H 8.10 0.01 1 - 325 108 ASP H H 7.94 0.01 1 - - stop_ - -save_ - - -save_15N-T1_apo-WT-TrpR - _Saveframe_category T1_relaxation - - _Details . - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Spectrometer_frequency_1H 600 - _T1_coherence_type Nz - _T1_value_units ms - _Mol_system_component_name 'Tryptophan apo-repressor' - _Text_data_format . - _Text_data . - - loop_ - _T1_ID - _Residue_seq_code - _Residue_label - _Atom_name - _T1_value - _T1_value_error - - 1 4 GLN N 1544.3 438.4 - 2 7 TYR N 790 28.8 - 3 9 ALA N 424.2 93.5 - 4 11 MET N 437.6 427 - 5 12 ALA N 1101.3 580.6 - 6 14 GLN N 823.2 94.8 - 7 17 GLN N 813.6 157.9 - 8 18 GLU N 765 95.6 - 9 19 TRP N 789.1 40.3 - 10 20 LEU N 818.5 77.5 - 11 22 PHE N 904.6 272.1 - 12 23 VAL N 812.4 47.8 - 13 25 LEU N 825.2 90.1 - 14 26 LEU N 845.4 39.5 - 15 27 LYS N 843.5 172.4 - 16 28 ASN N 816.5 95.5 - 17 29 ALA N 782.8 48.4 - 18 30 TYR N 829.1 73.5 - 19 31 GLN N 874.4 104.7 - 20 32 ASN N 859.4 48.7 - 21 33 ASP N 770.2 6.6 - 22 34 LEU N 808.5 46.3 - 23 35 HIS N 799 59.7 - 24 36 LEU N 816 38 - 25 38 LEU N 854.4 124.8 - 26 39 LEU N 796.8 106.4 - 27 40 ASN N 821.5 191.3 - 28 41 LEU N 830.1 71.7 - 29 42 MET N 810 172.9 - 30 43 LEU N 887.4 88.5 - 31 46 ASP N 875.6 38.5 - 32 47 GLU N 917.4 69.7 - 33 48 ARG N 861.5 37.4 - 34 49 GLU N 849.7 85.2 - 35 50 ALA N 879 124 - 36 51 LEU N 886.7 140.3 - 37 52 GLY N 847.7 105.5 - 38 54 ARG N 851.1 38.2 - 39 55 VAL N 776.7 65.3 - 40 58 VAL N 855.7 198.3 - 41 60 GLU N 853.2 92.4 - 42 61 LEU N 866.2 141.4 - 43 63 ARG N 841.1 46.1 - 44 64 GLY N 864.6 142.4 - 45 67 SER N 910.7 222.1 - 46 68 GLN N 702.2 124.4 - 47 69 ARG N 770.6 66.9 - 48 71 LEU N 744.3 26.1 - 49 76 GLY N 882.2 164.1 - 50 78 GLY N 823.1 37.9 - 51 82 ILE N 806.1 147.9 - 52 85 GLY N 785.1 217.7 - 53 86 SER N 713.1 86.3 - 54 87 ASN N 700.3 46.8 - 55 89 LEU N 752.1 120.7 - 56 90 LYS N 774.1 88.7 - 57 91 ALA N 856.1 181.6 - 58 92 ALA N 901.7 118.3 - 59 94 VAL N 783 32.2 - 60 95 GLU N 864.2 192.5 - 61 96 LEU N 826.3 143.2 - 62 97 ARG N 798.2 73.3 - 63 98 GLN N 835.3 91.6 - 64 99 TRP N 806.4 93.3 - 65 100 LEU N 791 47.2 - 66 102 GLU N 980 170 - 67 103 VAL N 815 52.7 - 68 104 LEU N 767.2 37.9 - 69 105 LEU N 887.9 118.8 - 70 106 LYS N 802.8 92.2 - 71 107 SER N 827.9 20.7 - 72 108 ASP N 1369.5 143.4 - - stop_ - -save_ - - -save_heteronuclear_T2_apoWT - _Saveframe_category T2_relaxation - - _Details . - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Spectrometer_frequency_1H 600 - _T2_coherence_type Nz - _T2_value_units ms - _Mol_system_component_name 'Tryptophan apo-repressor' - _Text_data_format . - _Text_data . - - loop_ - _T2_ID - _Residue_seq_code - _Residue_label - _Atom_name - _T2_value - _T2_value_error - _Rex_value - _Rex_error - - 1 4 GLN N 989.3 740 . . - 2 7 TYR N 234.3 93.5 . . - 3 9 ALA N 166.5 22.2 . . - 4 11 MET N 117.8 23.7 . . - 5 12 ALA N 116.7 14.5 . . - 6 14 GLN N 119 45.3 . . - 7 17 GLN N 83.4 9.3 . . - 8 18 GLU N 86.6 10.1 . . - 9 19 TRP N 80.2 8.3 . . - 10 20 LEU N 76.2 4.6 . . - 11 22 PHE N 77.1 5.8 . . - 12 23 VAL N 75.7 6.3 . . - 13 25 LEU N 77.6 5.7 . . - 14 26 LEU N 75.1 3.8 . . - 15 27 LYS N 56.1 2.6 . . - 16 28 ASN N 73.1 6.5 . . - 17 29 ALA N 78.4 3.5 . . - 18 30 TYR N 72.6 6.7 . . - 19 31 GLN N 77.9 8.6 . . - 20 32 ASN N 79.7 5.8 . . - 21 33 ASP N 77.5 10.1 . . - 22 34 LEU N 81.7 7.2 . . - 23 35 HIS N 73.3 3.9 . . - 24 36 LEU N 76 4.3 . . - 25 38 LEU N 79.1 3.2 . . - 26 39 LEU N 72.4 3.7 . . - 27 40 ASN N 71.3 6.5 . . - 28 41 LEU N 78.1 5.3 . . - 29 42 MET N 51.4 53.1 . . - 30 43 LEU N 71.3 3.6 . . - 31 46 ASP N 71.5 4.3 . . - 32 47 GLU N 71.6 5.2 . . - 33 48 ARG N 75.6 5.8 . . - 34 49 GLU N 70.3 1.6 . . - 35 50 ALA N 70.7 4.9 . . - 36 51 LEU N 72.2 5.5 . . - 37 52 GLY N 73.6 3.9 . . - 38 54 ARG N 72.2 9.6 . . - 39 55 VAL N 75.4 6.4 . . - 40 58 VAL N 67.8 3.6 . . - 41 60 GLU N 54.4 1.4 . . - 42 61 LEU N 56.5 11.5 . . - 43 63 ARG N 73.2 4.4 . . - 44 64 GLY N 46.7 1.4 . . - 45 67 SER N 80.8 5.1 . . - 46 68 GLN N 90.6 10.9 . . - 47 69 ARG N 78.5 5.2 . . - 48 71 LEU N 95.9 5.6 . . - 49 76 GLY N 100.8 8.2 . . - 50 78 GLY N 109.2 9.9 . . - 51 82 ILE N 62.3 4.6 . . - 52 85 GLY N 75.7 2.7 . . - 53 86 SER N 82.5 4.4 . . - 54 87 ASN N 81.8 9.3 . . - 55 89 LEU N 71.8 4.5 . . - 56 90 LYS N 76.8 1.5 . . - 57 91 ALA N 78.8 5.7 . . - 58 92 ALA N 77.3 2.5 . . - 59 94 VAL N 81.3 6 . . - 60 95 GLU N 75.9 8.3 . . - 61 96 LEU N 77.1 5.5 . . - 62 97 ARG N 76.2 5.5 . . - 63 98 GLN N 74.9 8.3 . . - 64 99 TRP N 77.2 6.4 . . - 65 100 LEU N 76.3 5.9 . . - 66 102 GLU N 79.6 6.9 . . - 67 103 VAL N 82.4 7.4 . . - 68 104 LEU N 81.9 7.4 . . - 69 105 LEU N 81 6.2 . . - 70 106 LYS N 150.5 15.8 . . - 71 107 SER N 387.4 35.6 . . - 72 108 ASP N 649.6 132.4 . . - - stop_ - -save_ - - -save_het_nOe_apoWT - _Saveframe_category heteronuclear_NOE - - _Details . - - loop_ - _Experiment_label - - '2D 15N {1H} nOe' - - stop_ - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Spectrometer_frequency_1H 600 - _Mol_system_component_name 'Tryptophan apo-repressor' - _Heteronuclear_NOE_value_type 'peak height' - _NOE_reference_value 200000 - _NOE_reference_description . - _Text_data_format . - _Text_data . - - loop_ - _Residue_seq_code - _Residue_label - _Heteronuclear_NOE_value - _Heteronuclear_NOE_value_error - - 4 GLN -2.15 0.83 - 7 TYR -0.24 0.10 - 9 ALA -0.75 1.06 - 11 MET 0.41 0.12 - 12 ALA 0.39 0.02 - 14 GLN 0.6 0.24 - 17 GLN 0.61 0.05 - 18 GLU 0.71 0.1 - 19 TRP 0.79 0.06 - 20 LEU 0.78 0.02 - 22 PHE 0.77 0.06 - 23 VAL 0.82 0.07 - 25 LEU 0.8 0.04 - 26 LEU 0.79 0.01 - 27 LYS 0.79 0.08 - 28 ASN 0.81 0.04 - 29 ALA 0.78 0.05 - 30 TYR 0.81 0.04 - 31 GLN 0.81 0.07 - 32 ASN 0.79 0.06 - 33 ASP 0.75 0.08 - 34 LEU 0.79 0.04 - 35 HIS 0.87 0.05 - 36 LEU 0.8 0.07 - 38 LEU 0.73 0.06 - 39 LEU 0.84 0.02 - 40 ASN 0.8 0.07 - 41 LEU 0.85 0.04 - 42 MET 0.83 0.09 - 43 LEU 0.81 0.03 - 46 ASP 0.77 0.06 - 47 GLU 0.81 0.06 - 48 ARG 0.83 0.05 - 49 GLU 0.82 0.07 - 50 ALA 0.84 0.05 - 51 LEU 0.8 0.11 - 52 GLY 0.79 0.03 - 54 ARG 0.8 0.05 - 55 VAL 0.82 0.03 - 58 VAL 0.85 0.11 - 60 GLU 0.78 0.01 - 61 LEU 0.77 0.05 - 63 ARG 0.75 0.05 - 64 GLY 0.72 0.06 - 67 SER 0.77 0.12 - 68 GLN 0.63 0.06 - 69 ARG 0.58 0.06 - 71 LEU 0.52 0.05 - 76 GLY 0.46 0.03 - 78 GLY 0.45 0.02 - 82 ILE 0.66 0.01 - 85 GLY 0.63 0.06 - 86 SER 0.68 0.05 - 87 ASN 0.65 0.04 - 89 LEU 0.71 0.06 - 90 LYS 0.74 0.04 - 91 ALA 0.74 0.07 - 92 ALA 0.72 0.01 - 94 VAL 0.71 0.05 - 95 GLU 0.77 0.01 - 96 LEU 0.77 0.01 - 97 ARG 0.81 0.03 - 98 GLN 0.8 0.06 - 99 TRP 0.77 0.04 - 100 LEU 0.8 0.05 - 102 GLU 0.76 0.02 - 103 VAL 0.74 0.03 - 104 LEU 0.73 0.04 - 105 LEU 0.73 0.08 - 106 LYS 0.3 0.05 - 107 SER -0.37 0.02 - 108 ASP -1.21 0.01 - - stop_ - -save_ - - -save_order_parameter_apoWT - _Saveframe_category S2_parameters - - _Details . - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Mol_system_component_name 'Tryptophan apo-repressor' - _Tau_e_value_units . - _Tau_s_value_units . - _Text_data_format . - _Text_data . - - loop_ - _Residue_seq_code - _Residue_label - _Atom_name - _Model_fit - _S2_value - _S2_value_fit_error - _Tau_e_value - _Tau_e_value_fit_error - _S2f_value - _S2f_value_fit_error - _S2s_value - _S2s_value_fit_error - _Tau_s_value - _Tau_s_value_fit_error - _S2H_value - _S2H_value_fit_error - _S2N_value - _S2N_value_fit_error - - 12 ALA N 2 0.56 0.09 1200.1 376.9 . . 0.56 0.09 . . . . . . - 14 GLN N 1 0.82 0.10 . . . . 0.82 0.10 . . . . . . - 17 GLN N 2 0.85 0.07 70.4 476.3 . . 0.85 0.07 . . . . . . - 18 GLU N 1 0.87 0.08 . . . . 0.87 0.08 . . . . . . - 19 TRP N 1 0.92 0.04 . . . . 0.92 0.04 . . . . . . - 20 LEU N 1 0.91 0.04 . . . . 0.91 0.04 . . . . . . - 22 PHE N 1 0.91 0.06 . . . . 0.91 0.06 . . . . . . - 23 VAL N 1 0.91 0.04 . . . . 0.91 0.04 . . . . . . - 25 LEU N 1 0.9 0.05 . . . . 0.9 0.05 . . . . . . - 26 LEU N 2 0.89 0.03 14.7 8.7 . . 0.89 0.03 . . . . . . - 28 ASN N 1 0.94 0.05 . . . . 0.94 0.05 . . . . . . - 29 ALA N 1 0.91 0.03 . . . . 0.91 0.03 . . . . . . - 30 TYR N 1 0.93 0.06 . . . . 0.93 0.06 . . . . . . - 31 GLN N 1 0.88 0.07 . . . . 0.88 0.07 . . . . . . - 32 ASN N 1 0.88 0.04 . . . . 0.88 0.04 . . . . . . - 34 LEU N 1 0.89 0.04 . . . . 0.89 0.04 . . . . . . - 35 HIS N 1 0.93 0.04 . . . . 0.93 0.04 . . . . . . - 36 LEU N 1 0.91 0.03 . . . . 0.91 0.03 . . . . . . - 38 LEU N 1 0.88 0.04 . . . . 0.88 0.04 . . . . . . - 39 LEU N 1 0.97 0.04 . . . . 0.97 0.04 . . . . . . - 40 ASN N 1 0.97 0.06 . . . . 0.97 0.06 . . . . . . - 41 LEU N 1 0.90 0.05 . . . . 0.90 0.05 . . . . . . - 43 LEU N 1 0.92 0.04 . . . . 0.92 0.04 . . . . . . - 46 ASP N 1 0.9 0.03 . . . . 0.9 0.03 . . . . . . - 47 GLU N 1 0.89 0.05 . . . . 0.89 0.05 . . . . . . - 48 ARG N 1 0.89 0.03 . . . . 0.89 0.03 . . . . . . - 49 GLU N 1 0.95 0.02 . . . . 0.95 0.02 . . . . . . - 50 ALA N 1 0.93 0.05 . . . . 0.93 0.05 . . . . . . - 51 LEU N 1 0.94 0.06 . . . . 0.94 0.06 . . . . . . - 52 GLY N 1 0.93 0.04 . . . . 0.93 0.04 . . . . . . - 54 ARG N 1 0.90 0.04 . . . . 0.90 0.04 . . . . . . - 55 VAL N 1 0.94 0.05 . . . . 0.94 0.05 . . . . . . - 58 VAL N 1 0.97 0.04 . . . . 0.97 0.04 . . . . . . - 60 GLU N 4 0.90 0.06 22.0 549.6 . . 0.90 0.06 . . . . . . - 67 SER N 2 0.88 0.04 181.7 267.9 . . 0.88 0.04 . . . . . . - 68 GLN N 2 0.77 0.11 1176.3 605.8 . . 0.77 0.11 . . . . . . - 69 ARG N 2 0.89 0.04 150.6 288.4 . . 0.89 0.04 . . . . . . - 71 LEU N 5 0.66 0.05 1126.9 172.3 0.89 0.03 0.74 0.04 . . . . . . - 76 GLY N 2 0.71 0.05 55.7 330.0 . . 0.71 0.05 . . . . . . - 78 GLY N 5 0.6 0.07 962.3 168.5 0.82 0.04 0.73 0.06 . . . . . . - 82 ILE N 4 0.92 0.03 472.2 320.0 . . 0.92 0.03 . . . . . . - 85 GLY N 2 0.85 0.13 1087.0 768.9 . . 0.85 0.13 . . . . . . - 86 SER N 2 0.81 0.05 1549.4 526.4 . . 0.81 0.05 . . . . . . - 87 ASN N 2 0.87 0.05 1002.6 470.7 . . 0.87 0.05 . . . . . . - 89 LEU N 1 0.94 0.05 . . . . 0.94 0.05 . . . . . . - 90 LYS N 1 0.89 0.02 . . . . 0.89 0.02 . . . . . . - 91 ALA N 1 0.88 0.06 . . . . 0.88 0.06 . . . . . . - 92 ALA N 2 0.88 0.03 40.1 691.8 . . 0.88 0.03 . . . . . . - 94 VAL N 1 0.92 0.03 . . . . 0.92 0.03 . . . . . . - 95 GLU N 2 0.91 0.06 34.5 527.5 . . 0.91 0.06 . . . . . . - 96 LEU N 2 0.90 0.05 24.7 395.2 . . 0.90 0.05 . . . . . . - 97 ARG N 1 0.93 0.05 . . . . 0.93 0.05 . . . . . . - 98 GLN N 1 0.91 0.06 . . . . 0.91 0.06 . . . . . . - 99 TRP N 1 0.91 0.06 . . . . 0.91 0.06 . . . . . . - 100 LEU N 1 0.93 0.04 . . . . 0.93 0.04 . . . . . . - 102 GLU N 2 0.83 0.06 16.5 302.4 . . 0.83 0.06 . . . . . . - 103 VAL N 2 0.87 0.04 34.2 141.9 . . 0.87 0.04 . . . . . . - 104 LEU N 1 0.93 0.04 . . . . 0.93 0.04 . . . . . . - 105 LEU N 1 0.85 0.06 . . . . 0.85 0.06 . . . . . . - 106 LYS N 5 0.41 0.06 1064.0 152.2 0.76 0.07 0.54 0.08 . . . . . . - 107 SER N 5 0.09 0.02 827.9 16.6 0.70 0.02 0.13 0.02 . . . . . . - - stop_ - -save_ - diff --git a/train_model/shifts/bmr17064.str.corr b/train_model/shifts/bmr17064.str.corr deleted file mode 100644 index 1b284c9..0000000 --- a/train_model/shifts/bmr17064.str.corr +++ /dev/null @@ -1,1547 +0,0 @@ -data_17064 - -#Corrected using PDB structure: 1XIOA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -#134 C CB 25.84 31.31 -# -#After reference correction, the following residues still -#have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -#210 K C 173.43 179.13 -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -# 69 H N 129.85 114.43 -#183 W N 116.95 127.33 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A -0.60 -0.06 0.43 0.45 N/A -# -#bmr17064.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr17064.str file): -#HA CA CB CO N HN -#N/A -0.33 -0.33 +0.43 +0.45 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A +/-0.16 +/-0.16 +/-0.13 +/-0.35 N/A -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A 0.962 0.993 0.674 0.752 N/A -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A 1.017 0.893 0.831 2.146 N/A -# -#*Note: CA and CB offsets differences were greater than 0.5ppm, -# Please check for possible misassignment or deuterate effects - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -13C, and 15N Chemical Shift Assignments for Anabaena sensory rhodopsin 1-229 -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Shi Lichi . . - 2 Kawamura Izuru . . - 3 Jung Kwang-Hwang . . - 4 Brown Leonid . . - 5 Ladizhansky Vladimir . . - - stop_ - - _BMRB_accession_number 17064 - _BMRB_flat_file_name bmr17064.str - _Entry_type new - _Submission_date 2010-07-16 - _Accession_date 2010-07-16 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details . - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - "13C chemical shifts" 668 - "15N chemical shifts" 177 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2011-01-19 original author . - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title 'Conformation of a Seven-Helical Transmembrane Photosensor in the Lipid Environment.' - _Citation_status published - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID 21191921 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Shi Lichi . . - 2 Kawamura Izuru . . - 3 Jung Kwang-Hwan . . - 4 Brown Leonid S. . - 5 Ladizhansky Vladimir . . - - stop_ - - _Journal_abbreviation 'Angew. Chem. Int. Ed. Engl.' - _Journal_name_full 'Angewandte Chemie (International ed. in English)' - _Journal_volume . - _Journal_issue . - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first . - _Page_last . - _Year 2010 - _Details . - - loop_ - _Keyword - - 'Solid state NMR' - 'membrane proteins' - 'protein structure' - receptor - rhodopsin - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name ASR - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - opsin $opsin - retinal $RET - - stop_ - - _System_molecular_weight 27487 - _System_physical_state native - _System_oligomer_state ? - _System_paramagnetic no - _System_thiol_state . - - loop_ - _Biological_function - - 'photoreptor for chromatic adaptation' - - stop_ - - _Database_query_date . - _Details . - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_opsin - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common opsin - _Molecular_mass 27220 - _Mol_thiol_state 'all free' - - loop_ - _Biological_function - - 'photoreceptor for chromatic adaptation' - - stop_ - - _Details . - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 235 - _Mol_residue_sequence -; -MNLESLLHWIYVAGMTIGAL -HFWSLSRNPRGVPQYEYLVA -MFIPIWSGLAYMAMAIDQGK -VEAAGQIAHYARYIDWMVTT -PLLLLSLSWTAMQFIKKDWT -LIGFLMSTQIVVITSGLIAD -LSERDWVRYLWYICGVCAFL -IILWGIWNPLRAKTRTQSSE -LANLYDKLVTYFTVLWIGYP -IVWIIGPSGFGWINQTIDTF -LFCLLPFFSKVGFSFLDLHG -LRNLNDSRQHHHHHH -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 ASN 3 LEU 4 GLU 5 SER - 6 LEU 7 LEU 8 HIS 9 TRP 10 ILE - 11 TYR 12 VAL 13 ALA 14 GLY 15 MET - 16 THR 17 ILE 18 GLY 19 ALA 20 LEU - 21 HIS 22 PHE 23 TRP 24 SER 25 LEU - 26 SER 27 ARG 28 ASN 29 PRO 30 ARG - 31 GLY 32 VAL 33 PRO 34 GLN 35 TYR - 36 GLU 37 TYR 38 LEU 39 VAL 40 ALA - 41 MET 42 PHE 43 ILE 44 PRO 45 ILE - 46 TRP 47 SER 48 GLY 49 LEU 50 ALA - 51 TYR 52 MET 53 ALA 54 MET 55 ALA - 56 ILE 57 ASP 58 GLN 59 GLY 60 LYS - 61 VAL 62 GLU 63 ALA 64 ALA 65 GLY - 66 GLN 67 ILE 68 ALA 69 HIS 70 TYR - 71 ALA 72 ARG 73 TYR 74 ILE 75 ASP - 76 TRP 77 MET 78 VAL 79 THR 80 THR - 81 PRO 82 LEU 83 LEU 84 LEU 85 LEU - 86 SER 87 LEU 88 SER 89 TRP 90 THR - 91 ALA 92 MET 93 GLN 94 PHE 95 ILE - 96 LYS 97 LYS 98 ASP 99 TRP 100 THR - 101 LEU 102 ILE 103 GLY 104 PHE 105 LEU - 106 MET 107 SER 108 THR 109 GLN 110 ILE - 111 VAL 112 VAL 113 ILE 114 THR 115 SER - 116 GLY 117 LEU 118 ILE 119 ALA 120 ASP - 121 LEU 122 SER 123 GLU 124 ARG 125 ASP - 126 TRP 127 VAL 128 ARG 129 TYR 130 LEU - 131 TRP 132 TYR 133 ILE 134 CYS 135 GLY - 136 VAL 137 CYS 138 ALA 139 PHE 140 LEU - 141 ILE 142 ILE 143 LEU 144 TRP 145 GLY - 146 ILE 147 TRP 148 ASN 149 PRO 150 LEU - 151 ARG 152 ALA 153 LYS 154 THR 155 ARG - 156 THR 157 GLN 158 SER 159 SER 160 GLU - 161 LEU 162 ALA 163 ASN 164 LEU 165 TYR - 166 ASP 167 LYS 168 LEU 169 VAL 170 THR - 171 TYR 172 PHE 173 THR 174 VAL 175 LEU - 176 TRP 177 ILE 178 GLY 179 TYR 180 PRO - 181 ILE 182 VAL 183 TRP 184 ILE 185 ILE - 186 GLY 187 PRO 188 SER 189 GLY 190 PHE - 191 GLY 192 TRP 193 ILE 194 ASN 195 GLN - 196 THR 197 ILE 198 ASP 199 THR 200 PHE - 201 LEU 202 PHE 203 CYS 204 LEU 205 LEU - 206 PRO 207 PHE 208 PHE 209 SER 210 LYS - 211 VAL 212 GLY 213 PHE 214 SER 215 PHE - 216 LEU 217 ASP 218 LEU 219 HIS 220 GLY - 221 LEU 222 ARG 223 ASN 224 LEU 225 ASN - 226 ASP 227 SER 228 ARG 229 GLN 230 HIS - 231 HIS 232 HIS 233 HIS 234 HIS 235 HIS - - stop_ - - _Sequence_homology_query_date . - _Sequence_homology_query_revised_last_date . - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1XIO 'Anabaena sensory rhodopsin' . . . . . - - stop_ - -save_ - - - ############# - # Ligands # - ############# - -save_RET - _Saveframe_category ligand - - _Mol_type non-polymer - _Name_common "RET (RETINAL)" - _BMRB_code . - _PDB_code RET - _Molecular_mass 284.436 - _Mol_charge 0 - _Mol_paramagnetic no - _Mol_aromatic no - _Details -; -Information obtained from PDB's Chemical Component Dictionary -at http://wwpdb-remediation.rutgers.edu/downloads.html -Downloaded on Tue Jun 9 16:01:03 2009 - -The retinal is covalently bound to the Lys210 of ASR via a Schiff Base -; - - loop_ - _Atom_name - _PDB_atom_name - _Atom_type - _Atom_chirality - _Atom_charge - _Atom_oxidation_number - _Atom_unpaired_electrons - - C1 C1 C . 0 . ? - C2 C2 C . 0 . ? - C3 C3 C . 0 . ? - C4 C4 C . 0 . ? - C5 C5 C . 0 . ? - C6 C6 C . 0 . ? - C7 C7 C . 0 . ? - C8 C8 C . 0 . ? - C9 C9 C . 0 . ? - C10 C10 C . 0 . ? - C11 C11 C . 0 . ? - C12 C12 C . 0 . ? - C13 C13 C . 0 . ? - C14 C14 C . 0 . ? - C15 C15 C . 0 . ? - O1 O1 O . 0 . ? - C16 C16 C . 0 . ? - C17 C17 C . 0 . ? - C18 C18 C . 0 . ? - C19 C19 C . 0 . ? - C20 C20 C . 0 . ? - H21 H21 H . 0 . ? - H22 H22 H . 0 . ? - H31 H31 H . 0 . ? - H32 H32 H . 0 . ? - H41 H41 H . 0 . ? - H42 H42 H . 0 . ? - H7 H7 H . 0 . ? - H8 H8 H . 0 . ? - H10 H10 H . 0 . ? - H11 H11 H . 0 . ? - H12 H12 H . 0 . ? - H14 H14 H . 0 . ? - H15 H15 H . 0 . ? - H161 H161 H . 0 . ? - H162 H162 H . 0 . ? - H163 H163 H . 0 . ? - H171 H171 H . 0 . ? - H172 H172 H . 0 . ? - H173 H173 H . 0 . ? - H181 H181 H . 0 . ? - H182 H182 H . 0 . ? - H183 H183 H . 0 . ? - H191 H191 H . 0 . ? - H192 H192 H . 0 . ? - H193 H193 H . 0 . ? - H201 H201 H . 0 . ? - H202 H202 H . 0 . ? - H203 H203 H . 0 . ? - - stop_ - - loop_ - _Bond_order - _Bond_atom_one_atom_name - _Bond_atom_two_atom_name - _PDB_bond_atom_one_atom_name - _PDB_bond_atom_two_atom_name - - SING C1 C2 ? ? - SING C1 C6 ? ? - SING C1 C16 ? ? - SING C1 C17 ? ? - SING C2 C3 ? ? - SING C2 H21 ? ? - SING C2 H22 ? ? - SING C3 C4 ? ? - SING C3 H31 ? ? - SING C3 H32 ? ? - SING C4 C5 ? ? - SING C4 H41 ? ? - SING C4 H42 ? ? - DOUB C5 C6 ? ? - SING C5 C18 ? ? - SING C6 C7 ? ? - DOUB C7 C8 ? ? - SING C7 H7 ? ? - SING C8 C9 ? ? - SING C8 H8 ? ? - DOUB C9 C10 ? ? - SING C9 C19 ? ? - SING C10 C11 ? ? - SING C10 H10 ? ? - DOUB C11 C12 ? ? - SING C11 H11 ? ? - SING C12 C13 ? ? - SING C12 H12 ? ? - DOUB C13 C14 ? ? - SING C13 C20 ? ? - SING C14 C15 ? ? - SING C14 H14 ? ? - DOUB C15 O1 ? ? - SING C15 H15 ? ? - SING C16 H161 ? ? - SING C16 H162 ? ? - SING C16 H163 ? ? - SING C17 H171 ? ? - SING C17 H172 ? ? - SING C17 H173 ? ? - SING C18 H181 ? ? - SING C18 H182 ? ? - SING C18 H183 ? ? - SING C19 H191 ? ? - SING C19 H192 ? ? - SING C19 H193 ? ? - SING C20 H201 ? ? - SING C20 H202 ? ? - SING C20 H203 ? ? - - stop_ - - _Mol_thiol_state 'not present' - _Sequence_homology_query_date . - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - _Gene_mnemonic - - $opsin 'Anabaena PCC7120' 103690 Bacteria . Nostoc . aso - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $opsin 'recombinant technology' . Escherichia coli BL21 na - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solid - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $opsin 11 mg '[U-99% 13C; U-99% 15N]' - $RET 110 ug 'natural abundance' - H2O 100 % 'natural abundance' - NaCl 10 mM 'natural abundance' - CHES 25 mM 'natural abundance' - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_TOPSPIN - _Saveframe_category software - - _Name TOPSPIN - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Bruker Biospin' . . - - stop_ - - loop_ - _Task - - collection - - stop_ - - _Details . - -save_ - - -save_NMRPipe - _Saveframe_category software - - _Name NMRPipe - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . - - stop_ - - loop_ - _Task - - processing - - stop_ - - _Details . - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 800 - _Details . - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_3D_CONCA_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D CONCA' - _Sample_label $sample_1 - -save_ - - -save_3D_NCACX_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D NCACX' - _Sample_label $sample_1 - -save_ - - -save_3D_NCOCX_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D NCOCX' - _Sample_label $sample_1 - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details '10 mM NaCl, 25 mM CHES' - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 273 . K - pH 9 0.1 pH - pressure 1 . atm - 'ionic strength' 90 1 mM - - stop_ - -save_ - - -save_sample_conditions_2 - _Saveframe_category sample_conditions - - _Details '10mM NaCl, 25mM CHES' - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 273 . K - pD 9 0.1 pH - 'ionic strength' 90 5 mM - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 - DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# The values other than 1 are used for those atoms with different # -# chemical shifts that cannot be assigned to stereospecific atoms # -# or to specific residues or chains. # -# # -# Index Value Definition # -# # -# 1 Unique (including isolated methyl protons, # -# geminal atoms, and geminal methyl # -# groups with identical chemical shifts) # -# (e.g. ILE HD11, HD12, HD13 protons) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups (e.g. ASP HB2 and HB3 # -# protons, LEU CD1 and CD2 carbons, or # -# LEU HD11, HD12, HD13 and HD21, HD22, # -# HD23 methyl protons) # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. TYR HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. LYS HG and # -# HD protons or TRP HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # -# 6 Intermolecular ambiguities (e.g. ASP 31 CA # -# in monomer 1 and ASP 31 CA in monomer 2 # -# of an asymmetrical homodimer, duplex # -# DNA assignments, or other assignments # -# that may apply to atoms in one or more # -# molecule in the molecular assembly) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Experiment_label - - '3D CONCA' - '3D NCACX' - '3D NCOCX' - - stop_ - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name opsin - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 6 LEU C C 177.23 0.2 1 - 2 6 LEU CA C 57.07 0.2 1 - 3 6 LEU CB C 42.67 0.2 1 - 4 6 LEU CD1 C 24.87 0.2 2 - 5 6 LEU CD2 C 24.07 0.2 2 - 6 6 LEU CG C 26.27 0.2 1 - 7 6 LEU N N 117.55 0.2 1 - 8 7 LEU C C 178.73 0.2 1 - 9 7 LEU CA C 58.27 0.2 1 - 10 7 LEU CB C 40.87 0.2 1 - 11 7 LEU CG C 26.47 0.2 1 - 12 7 LEU N N 117.85 0.2 1 - 13 8 HIS C C 178.33 0.2 1 - 14 8 HIS CA C 63.07 0.2 1 - 15 8 HIS CB C 28.27 0.2 1 - 16 8 HIS CD2 C 126.77 0.2 1 - 17 8 HIS CG C 128.87 0.2 1 - 18 8 HIS N N 116.25 0.2 1 - 19 9 TRP C C 180.03 0.2 1 - 20 9 TRP CA C 60.67 0.2 1 - 22 9 TRP CG C 111.57 0.2 1 - 23 9 TRP N N 120.25 0.2 1 - 24 10 ILE C C 178.03 0.2 1 - 25 10 ILE CA C 65.67 0.2 1 - 26 10 ILE CB C 37.07 0.2 1 - 27 10 ILE CG1 C 29.47 0.2 1 - 28 10 ILE CG2 C 17.77 0.2 1 - 29 10 ILE N N 120.35 0.2 1 - 30 11 TYR C C 177.73 0.2 1 - 31 11 TYR CA C 63.27 0.2 1 - 33 11 TYR N N 121.65 0.2 1 - 34 12 VAL C C 180.23 0.2 1 - 35 12 VAL CA C 67.77 0.2 1 - 36 12 VAL CB C 31.57 0.2 1 - 37 12 VAL CG1 C 22.27 0.2 2 - 38 12 VAL CG2 C 21.37 0.2 2 - 39 12 VAL N N 121.95 0.2 1 - 40 13 ALA C C 179.63 0.2 1 - 41 13 ALA CA C 55.57 0.2 1 - 43 13 ALA N N 124.65 0.2 1 - 44 14 GLY C C 176.03 0.2 1 - 45 14 GLY CA C 47.87 0.2 1 - 46 14 GLY N N 107.05 0.2 1 - 47 15 MET C C 178.53 0.2 1 - 48 15 MET CA C 56.57 0.2 1 - 49 15 MET CB C 34.97 0.2 1 - 50 15 MET CG C 33.27 0.2 1 - 51 15 MET N N 121.45 0.2 1 - 54 16 THR CG2 C 20.77 0.2 1 - 59 17 ILE CG2 C 17.27 0.2 1 - 71 20 LEU CG C 26.77 0.2 1 - 73 39 VAL C C 176.93 0.2 1 - 74 39 VAL CA C 68.27 0.2 1 - 75 39 VAL CB C 32.57 0.2 1 - 76 39 VAL CG1 C 26.07 0.2 2 - 77 39 VAL CG2 C 23.47 0.2 2 - 78 39 VAL N N 118.65 0.2 1 - 79 40 ALA C C 178.43 0.2 1 - 80 40 ALA CA C 54.97 0.2 1 - 81 40 ALA CB C 18.77 0.2 1 - 82 40 ALA N N 119.05 0.2 1 - 83 41 MET C C 177.03 0.2 1 - 84 41 MET CA C 58.87 0.2 1 - 85 41 MET CB C 33.97 0.2 1 - 86 41 MET N N 111.15 0.2 1 - 87 42 PHE C C 177.83 0.2 1 - 88 42 PHE CA C 62.87 0.2 1 - 89 42 PHE CB C 40.07 0.2 1 - 90 42 PHE N N 119.95 0.2 1 - 91 43 ILE C C 175.13 0.2 1 - 92 43 ILE CA C 67.57 0.2 1 - 94 43 ILE CD1 C 14.47 0.2 1 - 95 43 ILE CG2 C 17.27 0.2 1 - 96 43 ILE N N 115.55 0.2 1 - 97 44 PRO C C 178.93 0.2 1 - 98 44 PRO CA C 65.17 0.2 1 - 99 44 PRO CB C 32.27 0.2 1 - 100 44 PRO CD C 51.07 0.2 1 - 101 44 PRO CG C 27.47 0.2 1 - 102 44 PRO N N 132.65 0.2 1 - 103 45 ILE C C 176.43 0.2 1 - 104 45 ILE CA C 64.27 0.2 1 - 105 45 ILE CB C 36.77 0.2 1 - 106 45 ILE CG1 C 28.67 0.2 1 - 107 45 ILE CG2 C 16.47 0.2 1 - 108 45 ILE N N 120.05 0.2 1 - 109 46 TRP C C 177.53 0.2 1 - 110 46 TRP CA C 60.57 0.2 1 - 111 46 TRP CB C 29.07 0.2 1 - 112 46 TRP CD1 C 125.47 0.2 2 - 113 46 TRP CE2 C 139.37 0.2 1 - 114 46 TRP CG C 111.67 0.2 1 - 115 46 TRP N N 120.55 0.2 1 - 116 46 TRP NE1 N 126.60 0.2 1 - 117 47 SER C C 178.13 0.2 1 - 118 47 SER CA C 59.87 0.2 1 - 119 47 SER CB C 65.37 0.2 1 - 120 47 SER N N 106.85 0.2 1 - 121 48 GLY C C 175.33 0.2 1 - 122 48 GLY CA C 47.17 0.2 1 - 123 48 GLY N N 106.85 0.2 1 - 124 49 LEU C C 178.83 0.2 1 - 125 49 LEU CA C 57.97 0.2 1 - 126 49 LEU CB C 41.07 0.2 1 - 127 49 LEU CD1 C 26.37 0.2 2 - 128 49 LEU CD2 C 22.57 0.2 2 - 129 49 LEU CG C 26.87 0.2 1 - 130 49 LEU N N 121.95 0.2 1 - 131 50 ALA C C 179.13 0.2 1 - 132 50 ALA CA C 54.97 0.2 1 - 133 50 ALA CB C 17.87 0.2 1 - 134 50 ALA N N 121.55 0.2 1 - 135 51 TYR C C 178.73 0.2 1 - 136 51 TYR CA C 60.37 0.2 1 - 137 51 TYR CB C 38.17 0.2 1 - 138 51 TYR CZ C 157.07 0.2 1 - 139 51 TYR N N 119.55 0.2 1 - 140 52 MET C C 177.93 0.2 1 - 141 52 MET CA C 58.87 0.2 1 - 142 52 MET CB C 32.87 0.2 1 - 143 52 MET CE C 17.27 0.2 1 - 144 52 MET CG C 31.27 0.2 1 - 145 52 MET N N 126.65 0.2 1 - 146 53 ALA C C 179.63 0.2 1 - 147 53 ALA CA C 54.47 0.2 1 - 148 53 ALA CB C 17.17 0.2 1 - 149 53 ALA N N 118.85 0.2 1 - 150 54 MET C C 181.13 0.2 1 - 151 54 MET CA C 58.47 0.2 1 - 153 54 MET CE C 16.17 0.2 1 - 154 54 MET CG C 30.87 0.2 1 - 155 54 MET N N 114.45 0.2 1 - 156 55 ALA C C 179.83 0.2 1 - 157 55 ALA CA C 55.27 0.2 1 - 158 55 ALA CB C 15.37 0.2 1 - 159 55 ALA N N 127.55 0.2 1 - 160 56 ILE C C 174.83 0.2 1 - 161 56 ILE CA C 60.17 0.2 1 - 162 56 ILE CB C 35.87 0.2 1 - 163 56 ILE CD1 C 15.07 0.2 1 - 164 56 ILE CG1 C 23.27 0.2 1 - 165 56 ILE CG2 C 18.37 0.2 1 - 166 56 ILE N N 111.65 0.2 1 - 167 57 ASP C C 175.43 0.2 1 - 168 57 ASP CA C 56.27 0.2 1 - 169 57 ASP CB C 38.37 0.2 1 - 170 57 ASP CG C 181.67 0.2 1 - 171 57 ASP N N 115.75 0.2 1 - 172 58 GLN C C 175.63 0.2 1 - 173 58 GLN CA C 54.47 0.2 1 - 174 58 GLN CB C 31.67 0.2 1 - 175 58 GLN CG C 35.27 0.2 1 - 176 58 GLN N N 117.85 0.2 1 - 177 59 GLY C C 172.73 0.2 1 - 178 59 GLY CA C 45.67 0.2 1 - 179 59 GLY N N 102.15 0.2 1 - 180 60 LYS C C 175.83 0.2 1 - 181 60 LYS CA C 53.67 0.2 1 - 183 60 LYS CD C 29.67 0.2 1 - 184 60 LYS CE C 41.57 0.2 1 - 185 60 LYS CG C 23.87 0.2 1 - 186 60 LYS N N 114.55 0.2 1 - 187 60 LYS NZ N 33.40 0.2 1 - 188 61 VAL C C 172.03 0.2 1 - 189 61 VAL CA C 59.77 0.2 1 - 190 61 VAL CB C 35.57 0.2 1 - 191 61 VAL CG1 C 21.07 0.2 2 - 192 61 VAL CG2 C 20.37 0.2 2 - 193 61 VAL N N 120.95 0.2 1 - 194 62 GLU C C 176.33 0.2 1 - 195 62 GLU CA C 56.37 0.2 1 - 196 62 GLU CB C 29.57 0.2 1 - 197 62 GLU CD C 183.27 0.2 1 - 198 62 GLU CG C 35.97 0.2 1 - 199 62 GLU N N 128.55 0.2 1 - 200 63 ALA C C 177.03 0.2 1 - 201 63 ALA CA C 51.97 0.2 1 - 202 63 ALA CB C 21.37 0.2 1 - 203 63 ALA N N 129.25 0.2 1 - 204 64 ALA C C 178.13 0.2 1 - 205 64 ALA CA C 52.67 0.2 1 - 206 64 ALA CB C 17.77 0.2 1 - 207 64 ALA N N 127.65 0.2 1 - 208 65 GLY C C 173.63 0.2 1 - 209 65 GLY CA C 45.77 0.2 1 - 210 65 GLY N N 104.25 0.2 1 - 211 66 GLN C C 172.83 0.2 1 - 212 66 GLN CA C 52.67 0.2 1 - 213 66 GLN CB C 29.57 0.2 1 - 214 66 GLN CD C 178.97 0.2 1 - 215 66 GLN N N 118.35 0.2 1 - 216 67 ILE C C 176.93 0.2 1 - 217 67 ILE CA C 58.87 0.2 1 - 218 67 ILE CB C 35.87 0.2 1 - 219 67 ILE CD1 C 9.77 0.2 1 - 220 67 ILE CG1 C 25.87 0.2 1 - 221 67 ILE CG2 C 17.97 0.2 1 - 222 67 ILE N N 119.55 0.2 1 - 223 68 ALA C C 177.73 0.2 1 - 224 68 ALA CA C 50.67 0.2 1 - 225 68 ALA CB C 17.37 0.2 1 - 226 68 ALA N N 134.65 0.2 1 - 227 69 HIS C C 176.63 0.2 1 - 228 69 HIS CA C 54.97 0.2 1 - 229 69 HIS CB C 24.97 0.2 1 - 230 69 HIS CG C 128.47 0.2 1 - 231 69 HIS N N 129.85 0.2 1 - 232 70 TYR C C 177.83 0.2 1 - 233 70 TYR CA C 59.67 0.2 1 - 234 70 TYR CB C 36.67 0.2 1 - 235 70 TYR N N 121.95 0.2 1 - 236 71 ALA C C 179.23 0.2 1 - 237 71 ALA CA C 54.97 0.2 1 - 238 71 ALA CB C 16.97 0.2 1 - 239 71 ALA N N 125.25 0.2 1 - 240 72 ARG C C 176.43 0.2 1 - 241 72 ARG CA C 59.17 0.2 1 - 242 72 ARG CB C 28.47 0.2 1 - 243 72 ARG CD C 43.57 0.2 1 - 244 72 ARG CG C 27.37 0.2 1 - 245 72 ARG CZ C 159.17 0.2 1 - 246 72 ARG N N 114.35 0.2 1 - 247 72 ARG NE N 83.30 0.2 1 - 248 72 ARG NH1 N 77.30 0.2 2 - 249 72 ARG NH2 N 69.70 0.2 2 - 250 73 TYR C C 177.73 0.2 1 - 251 73 TYR CA C 59.47 0.2 1 - 252 73 TYR CB C 37.57 0.2 1 - 253 73 TYR CG C 128.27 0.2 1 - 254 73 TYR CZ C 157.77 0.2 1 - 255 73 TYR N N 113.05 0.2 1 - 256 74 ILE C C 177.53 0.2 1 - 257 74 ILE CA C 65.67 0.2 1 - 258 74 ILE CB C 37.37 0.2 1 - 259 74 ILE CD1 C 14.27 0.2 1 - 260 74 ILE CG1 C 29.07 0.2 1 - 261 74 ILE CG2 C 17.27 0.2 1 - 262 74 ILE N N 120.25 0.2 1 - 263 75 ASP C C 178.73 0.2 1 - 264 75 ASP CA C 55.77 0.2 1 - 265 75 ASP CB C 40.57 0.2 1 - 266 75 ASP CG C 178.37 0.2 1 - 267 75 ASP N N 116.55 0.2 1 - 268 76 TRP C C 180.03 0.2 1 - 269 76 TRP CA C 56.27 0.2 1 - 270 76 TRP CB C 29.77 0.2 1 - 271 76 TRP CD1 C 124.17 0.2 2 - 272 76 TRP CE2 C 138.87 0.2 1 - 273 76 TRP CG C 113.37 0.2 1 - 274 76 TRP N N 115.15 0.2 1 - 275 76 TRP NE1 N 128.10 0.2 1 - 276 77 MET C C 173.23 0.2 1 - 277 77 MET CA C 57.77 0.2 1 - 278 77 MET CB C 32.07 0.2 1 - 279 77 MET CG C 31.27 0.2 1 - 280 77 MET N N 125.85 0.2 1 - 281 78 VAL C C 179.13 0.2 1 - 282 78 VAL CA C 63.07 0.2 1 - 283 78 VAL CB C 34.17 0.2 1 - 284 78 VAL CG1 C 22.07 0.2 2 - 285 78 VAL CG2 C 20.87 0.2 2 - 286 78 VAL N N 110.05 0.2 1 - 287 79 THR C C 178.03 0.2 1 - 288 79 THR CA C 65.77 0.2 1 - 289 79 THR CB C 70.17 0.2 1 - 290 79 THR CG2 C 24.17 0.2 1 - 291 79 THR N N 107.75 0.2 1 - 292 80 THR C C 177.03 0.2 1 - 293 80 THR CA C 66.67 0.2 1 - 294 80 THR CB C 67.77 0.2 1 - 295 80 THR CG2 C 23.37 0.2 1 - 296 80 THR N N 113.15 0.2 1 - 297 81 PRO C C 179.33 0.2 1 - 298 81 PRO CA C 66.57 0.2 1 - 299 81 PRO CB C 31.57 0.2 1 - 300 81 PRO CD C 50.67 0.2 1 - 301 81 PRO CG C 28.67 0.2 1 - 302 81 PRO N N 138.05 0.2 1 - 303 82 LEU C C 178.13 0.2 1 - 304 82 LEU CA C 57.47 0.2 1 - 305 82 LEU CB C 40.77 0.2 1 - 306 82 LEU CD1 C 26.07 0.2 2 - 307 82 LEU CD2 C 21.97 0.2 2 - 308 82 LEU CG C 26.87 0.2 1 - 309 82 LEU N N 114.05 0.2 1 - 310 83 LEU C C 179.83 0.2 1 - 311 83 LEU CA C 57.87 0.2 1 - 313 83 LEU CD1 C 27.27 0.2 2 - 314 83 LEU CD2 C 24.07 0.2 2 - 315 83 LEU CG C 27.57 0.2 1 - 316 83 LEU N N 121.25 0.2 1 - 317 84 LEU C C 179.83 0.2 1 - 318 84 LEU CA C 57.57 0.2 1 - 319 84 LEU CB C 41.57 0.2 1 - 320 84 LEU CD2 C 23.67 0.2 2 - 321 84 LEU CG C 27.47 0.2 1 - 322 84 LEU N N 118.85 0.2 1 - 323 85 LEU C C 177.33 0.2 1 - 324 85 LEU CA C 57.87 0.2 1 - 325 85 LEU CB C 40.17 0.2 1 - 326 85 LEU CD2 C 24.57 0.2 2 - 327 85 LEU CG C 27.17 0.2 1 - 328 85 LEU N N 127.35 0.2 1 - 329 86 SER C C 178.93 0.2 1 - 330 86 SER CA C 64.07 0.2 1 - 331 86 SER CB C 63.27 0.2 1 - 332 86 SER N N 116.55 0.2 1 - 333 87 LEU C C 178.83 0.2 1 - 334 87 LEU CA C 57.77 0.2 1 - 335 87 LEU CB C 41.67 0.2 1 - 336 87 LEU CD1 C 24.37 0.2 2 - 337 87 LEU CD2 C 22.17 0.2 2 - 338 87 LEU CG C 26.07 0.2 1 - 339 87 LEU N N 122.45 0.2 1 - 346 89 TRP CG C 115.27 0.2 1 - 351 90 THR CG2 C 21.37 0.2 1 - 360 92 MET CG C 32.87 0.2 1 - 362 102 ILE C C 178.23 0.2 1 - 363 102 ILE CA C 66.17 0.2 1 - 365 102 ILE CG1 C 29.27 0.2 1 - 366 102 ILE CG2 C 18.87 0.2 1 - 367 102 ILE N N 117.55 0.2 1 - 368 103 GLY C C 176.73 0.2 1 - 369 103 GLY CA C 47.27 0.2 1 - 370 103 GLY N N 107.95 0.2 1 - 371 104 PHE CA C 59.37 0.2 1 - 372 104 PHE N N 125.75 0.2 1 - 373 106 MET C C 177.73 0.2 1 - 374 106 MET CA C 60.97 0.2 1 - 375 106 MET CB C 34.87 0.2 1 - 376 106 MET CG C 31.27 0.2 1 - 377 106 MET N N 114.35 0.2 1 - 378 107 SER C C 177.13 0.2 1 - 379 107 SER CA C 62.07 0.2 1 - 380 107 SER N N 112.25 0.2 1 - 381 108 THR C C 177.43 0.2 1 - 382 108 THR CA C 68.07 0.2 1 - 383 108 THR CB C 67.27 0.2 1 - 384 108 THR CG2 C 22.77 0.2 1 - 385 108 THR N N 121.55 0.2 1 - 386 109 GLN C C 178.83 0.2 1 - 387 109 GLN CA C 56.97 0.2 1 - 388 109 GLN CB C 26.37 0.2 1 - 389 109 GLN CD C 174.67 0.2 1 - 390 109 GLN CG C 30.97 0.2 1 - 391 109 GLN N N 122.45 0.2 1 - 392 109 GLN NE2 N 98.30 0.2 1 - 393 110 ILE C C 180.83 0.2 1 - 394 110 ILE CA C 63.77 0.2 1 - 395 110 ILE CB C 36.27 0.2 1 - 396 110 ILE CG1 C 28.57 0.2 1 - 397 110 ILE CG2 C 17.17 0.2 1 - 398 110 ILE N N 120.65 0.2 1 - 399 111 VAL C C 178.93 0.2 1 - 400 111 VAL CA C 67.47 0.2 1 - 402 111 VAL CG1 C 22.37 0.2 2 - 403 111 VAL CG2 C 21.07 0.2 2 - 404 111 VAL N N 123.85 0.2 1 - 405 112 VAL C C 177.53 0.2 1 - 406 112 VAL CA C 67.17 0.2 1 - 407 112 VAL CB C 31.47 0.2 1 - 408 112 VAL CG1 C 21.77 0.2 2 - 409 112 VAL CG2 C 21.47 0.2 2 - 410 112 VAL N N 121.95 0.2 1 - 411 113 ILE C C 178.73 0.2 1 - 412 113 ILE CA C 61.27 0.2 1 - 413 113 ILE CB C 34.37 0.2 1 - 414 113 ILE CD1 C 8.57 0.2 1 - 415 113 ILE CG1 C 25.27 0.2 1 - 416 113 ILE CG2 C 20.37 0.2 1 - 417 113 ILE N N 113.75 0.2 1 - 418 114 THR C C 176.33 0.2 1 - 419 114 THR CA C 68.47 0.2 1 - 420 114 THR CB C 67.67 0.2 1 - 421 114 THR CG2 C 21.87 0.2 1 - 422 114 THR N N 118.55 0.2 1 - 423 115 SER C C 176.13 0.2 1 - 424 115 SER CA C 63.57 0.2 1 - 425 115 SER CB C 62.07 0.2 1 - 426 115 SER N N 116.85 0.2 1 - 427 116 GLY C C 173.53 0.2 1 - 428 116 GLY CA C 47.47 0.2 1 - 429 116 GLY N N 107.15 0.2 1 - 430 117 LEU C C 177.13 0.2 1 - 431 117 LEU CA C 57.07 0.2 1 - 432 117 LEU CB C 40.67 0.2 1 - 433 117 LEU CD1 C 26.07 0.2 2 - 434 117 LEU CD2 C 22.87 0.2 2 - 435 117 LEU CG C 27.17 0.2 1 - 436 117 LEU N N 123.65 0.2 1 - 438 118 ILE CA C 64.97 0.2 1 - 440 118 ILE CD1 C 14.67 0.2 1 - 441 118 ILE CG1 C 27.27 0.2 1 - 442 118 ILE CG2 C 19.17 0.2 1 - 443 118 ILE N N 116.95 0.2 1 - 451 120 ASP CG C 180.77 0.2 1 - 453 121 LEU C C 177.03 0.2 1 - 454 121 LEU CA C 54.07 0.2 1 - 455 121 LEU CB C 42.77 0.2 1 - 456 121 LEU CD1 C 25.17 0.2 2 - 457 121 LEU CD2 C 21.47 0.2 2 - 458 121 LEU CG C 25.47 0.2 1 - 459 121 LEU N N 115.65 0.2 1 - 460 122 SER C C 174.73 0.2 1 - 461 122 SER CA C 61.37 0.2 1 - 462 122 SER CB C 63.47 0.2 1 - 463 122 SER N N 115.65 0.2 1 - 464 123 GLU CA C 55.07 0.2 1 - 465 123 GLU N N 122.75 0.2 1 - 466 126 TRP C C 176.73 0.2 1 - 467 126 TRP CA C 59.67 0.2 1 - 468 126 TRP CB C 27.07 0.2 1 - 469 126 TRP CG C 111.27 0.2 1 - 470 126 TRP N N 116.25 0.2 1 - 471 127 VAL C C 177.33 0.2 1 - 472 127 VAL CA C 65.47 0.2 1 - 473 127 VAL CB C 31.37 0.2 1 - 474 127 VAL CG1 C 22.27 0.2 2 - 475 127 VAL CG2 C 20.07 0.2 2 - 476 127 VAL N N 122.65 0.2 1 - 477 128 ARG C C 179.23 0.2 1 - 478 128 ARG CA C 60.07 0.2 1 - 479 128 ARG CB C 30.37 0.2 1 - 480 128 ARG N N 120.15 0.2 1 - 481 130 LEU C C 178.93 0.2 1 - 482 130 LEU CA C 59.07 0.2 1 - 484 130 LEU CD1 C 27.17 0.2 2 - 485 130 LEU CD2 C 25.57 0.2 2 - 486 130 LEU CG C 27.37 0.2 1 - 487 130 LEU N N 123.55 0.2 1 - 488 131 TRP C C 179.33 0.2 1 - 489 131 TRP CA C 61.07 0.2 1 - 490 131 TRP CB C 29.17 0.2 1 - 491 131 TRP CD1 C 128.67 0.2 2 - 492 131 TRP CG C 111.27 0.2 1 - 493 131 TRP N N 119.95 0.2 1 - 494 132 TYR C C 177.13 0.2 1 - 495 132 TYR CA C 62.07 0.2 1 - 496 132 TYR CB C 38.07 0.2 1 - 497 132 TYR CG C 128.77 0.2 1 - 498 132 TYR CZ C 157.97 0.2 1 - 499 132 TYR N N 120.05 0.2 1 - 500 133 ILE C C 178.93 0.2 1 - 501 133 ILE CA C 65.17 0.2 1 - 502 133 ILE CB C 36.97 0.2 1 - 503 133 ILE N N 120.25 0.2 1 - 504 134 CYS C C 177.33 0.2 1 - 505 134 CYS CA C 65.47 0.2 1 - 506 134 CYS CB C 25.57 0.2 1 - 507 134 CYS N N 121.95 0.2 1 - 514 136 VAL CG1 C 24.07 0.2 2 - 515 136 VAL CG2 C 21.77 0.2 2 - 535 146 ILE CD1 C 12.97 0.2 1 - 536 146 ILE CG1 C 23.87 0.2 1 - 537 146 ILE CG2 C 16.57 0.2 1 - 542 147 TRP CD1 C 126.77 0.2 2 - 543 147 TRP CG C 113.87 0.2 1 - 548 148 ASN CG C 176.37 0.2 1 - 550 156 THR C C 175.33 0.2 1 - 551 156 THR CA C 61.47 0.2 1 - 552 156 THR CB C 68.97 0.2 1 - 553 156 THR N N 105.15 0.2 1 - 554 157 GLN C C 173.73 0.2 1 - 555 157 GLN CA C 54.67 0.2 1 - 556 157 GLN N N 120.95 0.2 1 - 557 158 SER C C 175.23 0.2 1 - 558 158 SER CA C 57.47 0.2 1 - 559 158 SER CB C 64.97 0.2 1 - 560 158 SER N N 113.45 0.2 1 - 561 159 SER C C 177.13 0.2 1 - 562 159 SER CA C 61.47 0.2 1 - 563 159 SER CB C 62.37 0.2 1 - 564 159 SER N N 118.65 0.2 1 - 565 160 GLU C C 180.03 0.2 1 - 566 160 GLU CA C 59.97 0.2 1 - 567 160 GLU CB C 29.07 0.2 1 - 568 160 GLU N N 119.95 0.2 1 - 569 161 LEU C C 179.33 0.2 1 - 570 161 LEU CA C 56.47 0.2 1 - 571 161 LEU CB C 40.67 0.2 1 - 572 161 LEU CD1 C 22.47 0.2 2 - 573 161 LEU CG C 27.77 0.2 1 - 574 161 LEU N N 125.35 0.2 1 - 575 162 ALA C C 180.33 0.2 1 - 576 162 ALA CA C 55.87 0.2 1 - 577 162 ALA CB C 17.67 0.2 1 - 578 162 ALA N N 123.55 0.2 1 - 582 163 ASN CG C 175.87 0.2 1 - 584 164 LEU C C 178.43 0.2 1 - 585 164 LEU CA C 57.97 0.2 1 - 586 164 LEU CB C 40.67 0.2 1 - 587 164 LEU CD1 C 25.77 0.2 2 - 588 164 LEU CD2 C 22.47 0.2 2 - 589 164 LEU CG C 27.17 0.2 1 - 590 164 LEU N N 123.95 0.2 1 - 591 165 TYR C C 176.53 0.2 1 - 592 165 TYR CA C 63.37 0.2 1 - 593 165 TYR CB C 38.37 0.2 1 - 594 165 TYR N N 119.35 0.2 1 - 595 166 ASP C C 179.83 0.2 1 - 596 166 ASP CA C 56.57 0.2 1 - 598 166 ASP CG C 179.77 0.2 1 - 599 166 ASP N N 119.35 0.2 1 - 600 167 LYS C C 178.83 0.2 1 - 601 167 LYS CA C 59.67 0.2 1 - 602 167 LYS CB C 32.07 0.2 1 - 603 167 LYS N N 123.65 0.2 1 - 604 169 VAL C C 179.23 0.2 1 - 605 169 VAL CA C 64.37 0.2 1 - 606 169 VAL CB C 29.77 0.2 1 - 607 169 VAL CG1 C 22.57 0.2 2 - 608 169 VAL CG2 C 18.77 0.2 2 - 609 169 VAL N N 120.25 0.2 1 - 610 170 THR C C 174.83 0.2 1 - 611 170 THR CA C 69.17 0.2 1 - 612 170 THR CB C 67.67 0.2 1 - 613 170 THR CG2 C 21.37 0.2 1 - 614 170 THR N N 125.55 0.2 1 - 615 171 TYR C C 175.83 0.2 1 - 616 171 TYR CA C 62.47 0.2 1 - 617 171 TYR N N 123.55 0.2 1 - 618 172 PHE C C 177.23 0.2 1 - 619 172 PHE CA C 60.37 0.2 1 - 620 172 PHE CB C 41.57 0.2 1 - 621 172 PHE N N 118.55 0.2 1 - 622 173 THR C C 175.33 0.2 1 - 623 173 THR CA C 68.77 0.2 1 - 624 173 THR CG2 C 21.17 0.2 1 - 625 173 THR N N 113.55 0.2 1 - 626 174 VAL C C 176.23 0.2 1 - 627 174 VAL CA C 67.07 0.2 1 - 628 174 VAL CB C 31.47 0.2 1 - 629 174 VAL CG1 C 22.97 0.2 2 - 630 174 VAL CG2 C 21.67 0.2 2 - 631 174 VAL N N 118.25 0.2 1 - 632 175 LEU C C 180.33 0.2 1 - 633 175 LEU CA C 57.17 0.2 1 - 634 175 LEU CB C 41.47 0.2 1 - 635 175 LEU CD1 C 26.37 0.2 2 - 636 175 LEU CD2 C 23.17 0.2 2 - 637 175 LEU CG C 27.47 0.2 1 - 638 175 LEU N N 113.25 0.2 1 - 639 176 TRP C C 180.03 0.2 1 - 640 176 TRP CA C 62.27 0.2 1 - 641 176 TRP CB C 26.77 0.2 1 - 642 176 TRP N N 118.15 0.2 1 - 643 177 ILE C C 176.13 0.2 1 - 644 177 ILE CA C 65.17 0.2 1 - 645 177 ILE CB C 37.87 0.2 1 - 646 177 ILE CG2 C 17.67 0.2 1 - 647 177 ILE N N 118.65 0.2 1 - 648 178 GLY C C 175.23 0.2 1 - 649 178 GLY CA C 47.27 0.2 1 - 650 178 GLY N N 102.55 0.2 1 - 651 179 TYR C C 175.63 0.2 1 - 652 179 TYR CA C 63.17 0.2 1 - 653 179 TYR CB C 35.07 0.2 1 - 654 179 TYR N N 116.15 0.2 1 - 655 180 PRO C C 180.43 0.2 1 - 656 180 PRO CA C 64.77 0.2 1 - 657 180 PRO CB C 28.67 0.2 1 - 658 180 PRO CD C 49.37 0.2 1 - 659 180 PRO CG C 27.37 0.2 1 - 660 180 PRO N N 132.65 0.2 1 - 661 181 ILE C C 175.83 0.2 1 - 662 181 ILE CA C 65.17 0.2 1 - 664 181 ILE CD1 C 13.47 0.2 1 - 665 181 ILE CG1 C 28.37 0.2 1 - 666 181 ILE CG2 C 16.67 0.2 1 - 667 181 ILE N N 121.85 0.2 1 - 668 182 VAL C C 177.73 0.2 1 - 669 182 VAL CA C 66.77 0.2 1 - 670 182 VAL CB C 30.37 0.2 1 - 671 182 VAL CG1 C 23.87 0.2 2 - 672 182 VAL CG2 C 22.87 0.2 2 - 673 182 VAL N N 119.25 0.2 1 - 674 183 TRP C C 179.43 0.2 1 - 675 183 TRP CA C 62.47 0.2 1 - 676 183 TRP CB C 32.17 0.2 1 - 677 183 TRP CD1 C 127.27 0.2 2 - 678 183 TRP CD2 C 128.77 0.2 2 - 679 183 TRP CG C 111.87 0.2 1 - 680 183 TRP N N 116.95 0.2 1 - 681 184 ILE C C 175.43 0.2 1 - 682 184 ILE CA C 60.37 0.2 1 - 684 184 ILE N N 113.55 0.2 1 - 685 185 ILE C C 176.93 0.2 1 - 686 185 ILE CA C 62.67 0.2 1 - 688 185 ILE CD1 C 14.37 0.2 1 - 689 185 ILE CG2 C 17.67 0.2 1 - 690 185 ILE N N 113.25 0.2 1 - 691 186 GLY C C 174.23 0.2 1 - 692 186 GLY CA C 44.87 0.2 1 - 693 186 GLY N N 110.25 0.2 1 - 694 187 PRO C C 177.33 0.2 1 - 695 187 PRO CA C 64.57 0.2 1 - 696 187 PRO CB C 32.77 0.2 1 - 697 187 PRO CD C 49.47 0.2 1 - 698 187 PRO CG C 26.97 0.2 1 - 699 187 PRO N N 133.85 0.2 1 - 700 188 SER C C 173.03 0.2 1 - 701 188 SER CA C 61.47 0.2 1 - 702 188 SER CB C 60.37 0.2 1 - 703 188 SER N N 109.55 0.2 1 - 704 189 GLY C C 174.33 0.2 1 - 705 189 GLY CA C 43.87 0.2 1 - 706 189 GLY N N 109.45 0.2 1 - 707 190 PHE C C 177.63 0.2 1 - 708 190 PHE CA C 56.17 0.2 1 - 709 190 PHE N N 125.75 0.2 1 - 710 191 GLY C C 175.13 0.2 1 - 711 191 GLY CA C 46.37 0.2 1 - 712 191 GLY N N 106.05 0.2 1 - 713 192 TRP C C 177.53 0.2 1 - 714 192 TRP CA C 57.17 0.2 1 - 715 192 TRP CB C 28.67 0.2 1 - 716 192 TRP N N 121.45 0.2 1 - 717 193 ILE C C 175.53 0.2 1 - 718 193 ILE CA C 58.27 0.2 1 - 719 193 ILE CB C 39.87 0.2 1 - 720 193 ILE CD1 C 12.87 0.2 1 - 721 193 ILE CG1 C 26.87 0.2 1 - 722 193 ILE CG2 C 18.17 0.2 1 - 723 193 ILE N N 106.95 0.2 1 - 724 194 ASN C C 176.13 0.2 1 - 725 194 ASN CA C 51.07 0.2 1 - 727 194 ASN N N 118.95 0.2 1 - 728 195 GLN C C 177.23 0.2 1 - 729 195 GLN CA C 57.37 0.2 1 - 730 195 GLN CB C 28.97 0.2 1 - 731 195 GLN CD C 180.37 0.2 1 - 732 195 GLN CG C 34.07 0.2 1 - 733 195 GLN N N 116.65 0.2 1 - 734 196 THR C C 176.33 0.2 1 - 735 196 THR CA C 67.47 0.2 1 - 736 196 THR CG2 C 22.97 0.2 1 - 737 196 THR N N 118.15 0.2 1 - 738 197 ILE C C 177.93 0.2 1 - 739 197 ILE CA C 63.27 0.2 1 - 740 197 ILE CB C 36.87 0.2 1 - 741 197 ILE CG1 C 27.07 0.2 1 - 742 197 ILE CG2 C 18.47 0.2 1 - 743 197 ILE N N 120.05 0.2 1 - 744 198 ASP C C 177.43 0.2 1 - 745 198 ASP CA C 58.67 0.2 1 - 746 198 ASP CB C 43.67 0.2 1 - 747 198 ASP CG C 177.47 0.2 1 - 748 198 ASP N N 123.95 0.2 1 - 749 199 THR C C 176.23 0.2 1 - 750 199 THR CA C 67.77 0.2 1 - 751 199 THR CG2 C 23.27 0.2 1 - 752 199 THR N N 117.05 0.2 1 - 753 200 PHE C C 178.83 0.2 1 - 754 200 PHE CA C 61.77 0.2 1 - 755 200 PHE CB C 38.77 0.2 1 - 756 200 PHE N N 120.75 0.2 1 - 757 201 LEU C C 178.93 0.2 1 - 758 201 LEU CA C 58.07 0.2 1 - 759 201 LEU CB C 41.57 0.2 1 - 760 201 LEU CD1 C 26.57 0.2 2 - 761 201 LEU CD2 C 22.27 0.2 2 - 762 201 LEU CG C 27.07 0.2 1 - 763 201 LEU N N 120.85 0.2 1 - 767 202 PHE CE1 C 130.77 0.2 3 - 768 202 PHE CG C 140.07 0.2 1 - 769 202 PHE N N 115.75 0.2 1 - 774 204 LEU C C 178.83 0.2 1 - 775 204 LEU CA C 58.77 0.2 1 - 776 204 LEU CB C 43.57 0.2 1 - 777 204 LEU CD1 C 25.57 0.2 2 - 778 204 LEU CD2 C 24.77 0.2 2 - 779 204 LEU CG C 26.67 0.2 1 - 780 204 LEU N N 122.05 0.2 1 - 781 205 LEU C C 180.43 0.2 1 - 782 205 LEU CA C 59.67 0.2 1 - 783 205 LEU CB C 37.87 0.2 1 - 784 205 LEU CD1 C 23.67 0.2 2 - 785 205 LEU CD2 C 22.17 0.2 2 - 786 205 LEU CG C 27.27 0.2 1 - 787 205 LEU N N 115.45 0.2 1 - 788 206 PRO C C 177.83 0.2 1 - 789 206 PRO CA C 66.27 0.2 1 - 790 206 PRO CB C 29.17 0.2 1 - 791 206 PRO CD C 50.87 0.2 1 - 792 206 PRO CG C 28.27 0.2 1 - 793 206 PRO N N 139.75 0.2 1 - 794 207 PHE N N 122.05 0.2 1 - 795 209 SER C C 171.73 0.2 1 - 796 209 SER CA C 60.37 0.2 1 - 798 209 SER N N 115.95 0.2 1 - 802 210 LYS CD C 29.97 0.2 1 - 803 210 LYS CE C 55.37 0.2 1 - 804 210 LYS CG C 29.07 0.2 1 - 806 210 LYS NZ N 177.20 0.2 1 - 807 211 VAL C C 178.23 0.2 1 - 808 211 VAL CA C 65.27 0.2 1 - 809 211 VAL CB C 31.37 0.2 1 - 810 211 VAL CG1 C 23.27 0.2 2 - 811 211 VAL CG2 C 21.77 0.2 2 - 812 211 VAL N N 117.35 0.2 1 - 813 212 GLY C C 173.73 0.2 1 - 814 212 GLY CA C 47.97 0.2 1 - 815 212 GLY N N 102.15 0.2 1 - 816 213 PHE C C 176.03 0.2 1 - 817 213 PHE CA C 61.77 0.2 1 - 818 213 PHE CB C 40.17 0.2 1 - 819 213 PHE N N 120.35 0.2 1 - 820 214 SER C C 175.63 0.2 1 - 821 214 SER CA C 62.57 0.2 1 - 822 214 SER N N 116.85 0.2 1 - 826 216 LEU CD2 C 22.57 0.2 2 - 827 216 LEU CG C 25.77 0.2 1 - 832 217 ASP CG C 175.77 0.2 1 - 837 218 LEU CD2 C 21.27 0.2 2 - 838 218 LEU CG C 25.77 0.2 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr17136.str.corr b/train_model/shifts/bmr17136.str.corr deleted file mode 100644 index dd343b1..0000000 --- a/train_model/shifts/bmr17136.str.corr +++ /dev/null @@ -1,1583 +0,0 @@ -data_17136 - -#Corrected using PDB structure: 1GN0A -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -# 71 S H 10.50 8.13 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#0.02 -0.18 -0.01 N/A -0.26 0.07 -# -#bmr17136.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr17136.str file): -#HA CA CB CO N HN -#N/A -0.09 -0.09 N/A -0.26 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 +/-0.13 +/-0.13 N/A +/-0.39 +/-0.06 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.887 0.979 0.996 N/A 0.835 0.597 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.154 0.662 0.658 N/A 1.964 0.325 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Rhodanese G -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Li Hongwei . . - 2 Jin Changwen . . - - stop_ - - _BMRB_accession_number 17136 - _BMRB_flat_file_name bmr17136.str - _Entry_type new - _Submission_date 2010-08-20 - _Accession_date 2010-08-20 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details . - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - "1H chemical shifts" 557 - "13C chemical shifts" 302 - "15N chemical shifts" 120 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2010-10-26 original author . - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title '(1)H, (13)C and (15)N resonance assignments of rhodanese GlpE from Escherichia coli.' - _Citation_status published - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID 20960079 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Li Hongwei . . - 2 Xia Bin . . - 3 Jin Changwen . . - - stop_ - - _Journal_abbreviation 'Biomol. NMR Assignments' - _Journal_name_full 'Biomolecular NMR assignments' - _Journal_volume . - _Journal_issue . - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first . - _Page_last . - _Year 2010 - _Details . - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name GlpE - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - GlpE $GlpE - - stop_ - - _System_molecular_weight . - _System_physical_state native - _System_oligomer_state ? - _System_paramagnetic no - _System_thiol_state . - _Database_query_date . - _Details . - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_GlpE - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common GlpE - _Molecular_mass . - _Mol_thiol_state 'all free' - _Details . - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 108 - _Mol_residue_sequence -; -MDQFECINVADAHQKLQEKE -AVLVDIRDPQSFAMGHAVQA -FHLTNDTLGAFMRDNDFDTP -VMVMCYHGNSSKGAAQYLLQ -QGYDVVYSIDGGFEAWQRQF -PAEVAYGA -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 ASP 3 GLN 4 PHE 5 GLU - 6 CYS 7 ILE 8 ASN 9 VAL 10 ALA - 11 ASP 12 ALA 13 HIS 14 GLN 15 LYS - 16 LEU 17 GLN 18 GLU 19 LYS 20 GLU - 21 ALA 22 VAL 23 LEU 24 VAL 25 ASP - 26 ILE 27 ARG 28 ASP 29 PRO 30 GLN - 31 SER 32 PHE 33 ALA 34 MET 35 GLY - 36 HIS 37 ALA 38 VAL 39 GLN 40 ALA - 41 PHE 42 HIS 43 LEU 44 THR 45 ASN - 46 ASP 47 THR 48 LEU 49 GLY 50 ALA - 51 PHE 52 MET 53 ARG 54 ASP 55 ASN - 56 ASP 57 PHE 58 ASP 59 THR 60 PRO - 61 VAL 62 MET 63 VAL 64 MET 65 CYS - 66 TYR 67 HIS 68 GLY 69 ASN 70 SER - 71 SER 72 LYS 73 GLY 74 ALA 75 ALA - 76 GLN 77 TYR 78 LEU 79 LEU 80 GLN - 81 GLN 82 GLY 83 TYR 84 ASP 85 VAL - 86 VAL 87 TYR 88 SER 89 ILE 90 ASP - 91 GLY 92 GLY 93 PHE 94 GLU 95 ALA - 96 TRP 97 GLN 98 ARG 99 GLN 100 PHE - 101 PRO 102 ALA 103 GLU 104 VAL 105 ALA - 106 TYR 107 GLY 108 ALA - - stop_ - - _Sequence_homology_query_date . - _Sequence_homology_query_revised_last_date . - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $GlpE 'E. coli' 562 Bacteria . Escherichia coli - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $GlpE 'recombinant technology' . Escherichia coli . pET28 - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $GlpE 1 mM '[U-99% 13C; U-99% 15N]' - TRIS 20 mM 'natural abundance' - H2O 90 % 'natural abundance' - D2O 10 % 'natural abundance' - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_NMRView - _Saveframe_category software - - _Name NMRView - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Johnson, One Moon Scientific' . . - - stop_ - - loop_ - _Task - - 'chemical shift assignment' - - stop_ - - _Details . - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 600 - _Details . - -save_ - - -save_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 800 - _Details . - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_2D_1H-15N_HSQC_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCACB_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCACB' - _Sample_label $sample_1 - -save_ - - -save_3D_CBCA(CO)NH_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D CBCA(CO)NH' - _Sample_label $sample_1 - -save_ - - -save_3D_C(CO)NH_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D C(CO)NH' - _Sample_label $sample_1 - -save_ - - -save_3D_H(CCO)NH_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D H(CCO)NH' - _Sample_label $sample_1 - -save_ - - -save_3D_1H-13C_NOESY_6 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 1H-13C NOESY' - _Sample_label $sample_1 - -save_ - - -save_3D_1H-15N_NOESY_7 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 1H-15N NOESY' - _Sample_label $sample_1 - -save_ - - -save_3D_1H-15N_TOCSY_8 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 1H-15N TOCSY' - _Sample_label $sample_1 - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 298 . K - pH 7.2 . pH - pressure 1 . atm - 'ionic strength' 0.02 . M - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' MHz 600.1299596 internal direct . . . 1.000000000 - DSS C 13 'methyl protons' MHz 150.9023963 internal indirect . . . 0.251449530 - DSS N 15 'methyl protons' MHz 60.8106395 internal indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# The values other than 1 are used for those atoms with different # -# chemical shifts that cannot be assigned to stereospecific atoms # -# or to specific residues or chains. # -# # -# Index Value Definition # -# # -# 1 Unique (including isolated methyl protons, # -# geminal atoms, and geminal methyl # -# groups with identical chemical shifts) # -# (e.g. ILE HD11, HD12, HD13 protons) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups (e.g. ASP HB2 and HB3 # -# protons, LEU CD1 and CD2 carbons, or # -# LEU HD11, HD12, HD13 and HD21, HD22, # -# HD23 methyl protons) # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. TYR HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. LYS HG and # -# HD protons or TRP HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # -# 6 Intermolecular ambiguities (e.g. ASP 31 CA # -# in monomer 1 and ASP 31 CA in monomer 2 # -# of an asymmetrical homodimer, duplex # -# DNA assignments, or other assignments # -# that may apply to atoms in one or more # -# molecule in the molecular assembly) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Experiment_label - - '2D 1H-15N HSQC' - '3D HNCACB' - '3D CBCA(CO)NH' - '3D C(CO)NH' - '3D H(CCO)NH' - '3D 1H-13C NOESY' - - stop_ - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name GlpE - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 MET HA H 4.05 0.03 1 - 2 1 MET HB2 H 2.14 0.03 2 - 3 1 MET HB3 H 2.25 0.03 2 - 4 1 MET HE H 2.00 0.03 1 - 5 1 MET HG2 H 2.63 0.03 2 - 6 1 MET HG3 H 2.68 0.03 2 - 7 1 MET CA C 55.46 0.3 1 - 8 1 MET CB C 33.51 0.3 1 - 9 1 MET CE C 17.20 0.3 1 - 10 1 MET CG C 31.35 0.3 1 - 11 2 ASP HA H 4.61 0.03 1 - 12 2 ASP HB2 H 2.55 0.03 2 - 13 2 ASP HB3 H 2.55 0.03 2 - 14 2 ASP CA C 54.80 0.3 1 - 15 2 ASP CB C 41.26 0.3 1 - 16 3 GLN H H 7.82 0.03 1 - 17 3 GLN HA H 4.67 0.03 1 - 18 3 GLN HB2 H 1.80 0.03 2 - 19 3 GLN HB3 H 1.96 0.03 2 - 20 3 GLN HE21 H 7.40 0.03 2 - 21 3 GLN HE22 H 6.69 0.03 2 - 22 3 GLN HG2 H 2.20 0.03 2 - 23 3 GLN HG3 H 2.82 0.03 2 - 24 3 GLN CA C 54.49 0.3 1 - 25 3 GLN CB C 31.21 0.3 1 - 26 3 GLN CG C 33.41 0.3 1 - 27 3 GLN N N 117.32 0.3 1 - 28 3 GLN NE2 N 112.21 0.3 1 - 29 4 PHE H H 7.22 0.03 1 - 30 4 PHE HA H 4.79 0.03 1 - 31 4 PHE HB2 H 2.60 0.03 2 - 32 4 PHE HB3 H 3.01 0.03 2 - 33 4 PHE CA C 56.36 0.3 1 - 34 4 PHE CB C 40.30 0.3 1 - 35 4 PHE N N 117.65 0.3 1 - 36 5 GLU H H 7.74 0.03 1 - 37 5 GLU HA H 4.70 0.03 1 - 38 5 GLU HB2 H 1.91 0.03 2 - 39 5 GLU HB3 H 2.12 0.03 2 - 40 5 GLU HG2 H 2.25 0.03 2 - 41 5 GLU HG3 H 2.37 0.03 2 - 42 5 GLU CA C 54.53 0.3 1 - 43 5 GLU CB C 33.20 0.3 1 - 44 5 GLU CG C 36.12 0.3 1 - 45 5 GLU N N 119.54 0.3 1 - 46 6 CYS H H 8.98 0.03 1 - 47 6 CYS HA H 5.68 0.03 1 - 48 6 CYS HB2 H 2.95 0.03 2 - 49 6 CYS HB3 H 3.40 0.03 2 - 50 6 CYS CA C 59.13 0.3 1 - 51 6 CYS CB C 28.80 0.3 1 - 52 6 CYS N N 123.20 0.3 1 - 53 7 ILE H H 8.77 0.03 1 - 54 7 ILE HA H 4.91 0.03 1 - 55 7 ILE HB H 1.95 0.03 1 - 56 7 ILE HD1 H 0.17 0.03 1 - 57 7 ILE HG12 H 0.98 0.03 1 - 58 7 ILE HG13 H 1.47 0.03 1 - 59 7 ILE HG2 H 0.71 0.03 1 - 60 7 ILE CA C 59.07 0.3 1 - 61 7 ILE CB C 42.08 0.3 1 - 62 7 ILE CD1 C 13.17 0.3 1 - 63 7 ILE CG1 C 25.80 0.3 1 - 64 7 ILE CG2 C 18.06 0.3 1 - 65 7 ILE N N 118.72 0.3 1 - 66 8 ASN H H 8.80 0.03 1 - 67 8 ASN HA H 5.06 0.03 1 - 68 8 ASN HB2 H 2.94 0.03 2 - 69 8 ASN HB3 H 3.34 0.03 2 - 70 8 ASN HD21 H 7.54 0.03 2 - 71 8 ASN HD22 H 6.83 0.03 2 - 72 8 ASN CA C 51.70 0.3 1 - 73 8 ASN CB C 39.60 0.3 1 - 74 8 ASN N N 119.79 0.3 1 - 75 8 ASN ND2 N 112.43 0.3 1 - 76 9 VAL H H 8.91 0.03 1 - 77 9 VAL HA H 4.02 0.03 1 - 78 9 VAL HB H 2.32 0.03 1 - 79 9 VAL HG1 H 1.06 0.03 2 - 80 9 VAL HG2 H 1.15 0.03 2 - 81 9 VAL CA C 66.02 0.3 1 - 82 9 VAL CB C 31.73 0.3 1 - 83 9 VAL CG1 C 20.72 0.3 1 - 84 9 VAL CG2 C 22.99 0.3 1 - 85 9 VAL N N 114.19 0.3 1 - 86 10 ALA H H 8.31 0.03 1 - 87 10 ALA HA H 4.21 0.03 1 - 88 10 ALA HB H 1.48 0.03 1 - 89 10 ALA CA C 55.79 0.3 1 - 90 10 ALA CB C 17.72 0.3 1 - 91 10 ALA N N 125.20 0.3 1 - 92 11 ASP H H 8.50 0.03 1 - 93 11 ASP HA H 4.42 0.03 1 - 94 11 ASP HB2 H 2.53 0.03 2 - 95 11 ASP HB3 H 2.75 0.03 2 - 96 11 ASP CA C 56.95 0.3 1 - 97 11 ASP CB C 40.03 0.3 1 - 98 11 ASP N N 121.21 0.3 1 - 99 12 ALA H H 8.45 0.03 1 - 100 12 ALA HA H 3.90 0.03 1 - 101 12 ALA HB H 1.52 0.03 1 - 102 12 ALA CA C 55.07 0.3 1 - 103 12 ALA CB C 18.73 0.3 1 - 104 12 ALA N N 122.22 0.3 1 - 105 13 HIS H H 8.80 0.03 1 - 106 13 HIS HA H 3.90 0.03 1 - 107 13 HIS HB2 H 2.62 0.03 2 - 108 13 HIS HB3 H 2.96 0.03 2 - 109 13 HIS CA C 61.04 0.3 1 - 110 13 HIS CB C 28.98 0.3 1 - 111 13 HIS N N 116.66 0.3 1 - 112 14 GLN H H 7.91 0.03 1 - 113 14 GLN HA H 3.99 0.03 1 - 114 14 GLN HB2 H 2.25 0.03 2 - 115 14 GLN HB3 H 2.25 0.03 2 - 116 14 GLN HE21 H 7.67 0.03 2 - 117 14 GLN HE22 H 6.78 0.03 2 - 118 14 GLN HG2 H 2.39 0.03 2 - 119 14 GLN HG3 H 2.39 0.03 2 - 120 14 GLN CA C 59.19 0.3 1 - 121 14 GLN CB C 27.60 0.3 1 - 122 14 GLN CG C 32.83 0.3 1 - 123 14 GLN N N 120.53 0.3 1 - 124 14 GLN NE2 N 112.44 0.3 1 - 125 15 LYS H H 7.96 0.03 1 - 126 15 LYS HA H 3.96 0.03 1 - 127 15 LYS HB2 H 1.37 0.03 2 - 128 15 LYS HB3 H 1.88 0.03 2 - 129 15 LYS HD2 H 1.13 0.03 2 - 130 15 LYS HD3 H 1.19 0.03 2 - 131 15 LYS HE2 H 2.33 0.03 2 - 132 15 LYS HE3 H 2.33 0.03 2 - 133 15 LYS HG2 H 1.34 0.03 2 - 134 15 LYS HG3 H 1.54 0.03 2 - 135 15 LYS CA C 60.20 0.3 1 - 136 15 LYS CB C 33.17 0.3 1 - 137 15 LYS CD C 28.99 0.3 1 - 138 15 LYS CE C 41.86 0.3 1 - 139 15 LYS CG C 25.93 0.3 1 - 140 15 LYS N N 117.82 0.3 1 - 141 16 LEU H H 7.90 0.03 1 - 142 16 LEU HA H 4.12 0.03 1 - 143 16 LEU HB2 H 1.55 0.03 2 - 144 16 LEU HB3 H 1.66 0.03 2 - 145 16 LEU HD1 H 0.75 0.03 2 - 146 16 LEU HD2 H 0.78 0.03 2 - 147 16 LEU HG H 1.55 0.03 1 - 148 16 LEU CA C 57.54 0.3 1 - 149 16 LEU CB C 42.13 0.3 1 - 150 16 LEU CD1 C 25.32 0.3 1 - 151 16 LEU CD2 C 23.97 0.3 1 - 152 16 LEU CG C 26.64 0.3 1 - 153 16 LEU N N 118.08 0.3 1 - 154 17 GLN H H 8.15 0.03 1 - 155 17 GLN HA H 3.88 0.03 1 - 156 17 GLN HB2 H 2.03 0.03 2 - 157 17 GLN HB3 H 2.05 0.03 2 - 158 17 GLN HE21 H 7.35 0.03 2 - 159 17 GLN HE22 H 6.81 0.03 2 - 160 17 GLN HG2 H 2.15 0.03 2 - 161 17 GLN HG3 H 2.15 0.03 2 - 162 17 GLN CA C 58.90 0.3 1 - 163 17 GLN CB C 28.63 0.3 1 - 164 17 GLN CG C 33.57 0.3 1 - 165 17 GLN N N 121.11 0.3 1 - 166 17 GLN NE2 N 112.42 0.3 1 - 167 18 GLU H H 7.79 0.03 1 - 168 18 GLU HA H 4.27 0.03 1 - 169 18 GLU HB2 H 1.76 0.03 2 - 170 18 GLU HB3 H 2.31 0.03 2 - 171 18 GLU HG2 H 2.25 0.03 2 - 172 18 GLU HG3 H 2.40 0.03 2 - 173 18 GLU CA C 55.66 0.3 1 - 174 18 GLU CB C 29.19 0.3 1 - 175 18 GLU CG C 36.45 0.3 1 - 176 18 GLU N N 114.81 0.3 1 - 177 19 LYS H H 7.81 0.03 1 - 178 19 LYS HA H 4.05 0.03 1 - 179 19 LYS HB2 H 1.96 0.03 2 - 180 19 LYS HB3 H 2.04 0.03 2 - 181 19 LYS HD2 H 1.65 0.03 2 - 182 19 LYS HD3 H 1.72 0.03 2 - 183 19 LYS HE2 H 3.00 0.03 2 - 184 19 LYS HE3 H 3.00 0.03 2 - 185 19 LYS HG2 H 1.36 0.03 2 - 186 19 LYS HG3 H 1.36 0.03 2 - 187 19 LYS CA C 57.26 0.3 1 - 188 19 LYS CB C 28.53 0.3 1 - 189 19 LYS CD C 28.92 0.3 1 - 190 19 LYS CE C 42.17 0.3 1 - 191 19 LYS CG C 24.85 0.3 1 - 192 19 LYS N N 115.66 0.3 1 - 193 20 GLU H H 8.64 0.03 1 - 194 20 GLU HA H 4.26 0.03 1 - 195 20 GLU HB2 H 1.83 0.03 2 - 196 20 GLU HB3 H 2.04 0.03 2 - 197 20 GLU HG2 H 2.20 0.03 2 - 198 20 GLU HG3 H 2.27 0.03 2 - 199 20 GLU CA C 56.60 0.3 1 - 200 20 GLU CB C 31.43 0.3 1 - 201 20 GLU CG C 36.69 0.3 1 - 202 20 GLU N N 116.21 0.3 1 - 203 21 ALA H H 7.19 0.03 1 - 204 21 ALA HA H 4.80 0.03 1 - 205 21 ALA HB H 1.20 0.03 1 - 206 21 ALA CA C 50.45 0.3 1 - 207 21 ALA CB C 23.18 0.3 1 - 208 21 ALA N N 116.21 0.3 1 - 209 22 VAL H H 8.34 0.03 1 - 210 22 VAL HA H 4.45 0.03 1 - 211 22 VAL HB H 2.19 0.03 1 - 212 22 VAL HG1 H 0.92 0.03 2 - 213 22 VAL HG2 H 0.91 0.03 2 - 214 22 VAL CA C 60.01 0.3 1 - 215 22 VAL CB C 33.76 0.3 1 - 216 22 VAL CG1 C 19.67 0.3 1 - 217 22 VAL CG2 C 20.98 0.3 1 - 218 22 VAL N N 114.02 0.3 1 - 219 23 LEU H H 8.80 0.03 1 - 220 23 LEU HA H 5.14 0.03 1 - 221 23 LEU HB2 H 1.03 0.03 2 - 222 23 LEU HB3 H 1.62 0.03 2 - 223 23 LEU HD1 H 0.27 0.03 2 - 224 23 LEU HD2 H 0.64 0.03 2 - 225 23 LEU HG H 1.09 0.03 1 - 226 23 LEU CA C 53.69 0.3 1 - 227 23 LEU CB C 45.86 0.3 1 - 228 23 LEU CD1 C 26.92 0.3 1 - 229 23 LEU CD2 C 25.06 0.3 1 - 230 23 LEU CG C 27.73 0.3 1 - 231 23 LEU N N 124.88 0.3 1 - 232 24 VAL H H 9.14 0.03 1 - 233 24 VAL HA H 5.45 0.03 1 - 234 24 VAL HB H 1.81 0.03 1 - 235 24 VAL HG1 H 0.53 0.03 2 - 236 24 VAL HG2 H 0.25 0.03 2 - 237 24 VAL CA C 57.70 0.3 1 - 238 24 VAL CB C 33.78 0.3 1 - 239 24 VAL CG1 C 19.82 0.3 1 - 240 24 VAL CG2 C 22.93 0.3 1 - 241 24 VAL N N 119.05 0.3 1 - 242 25 ASP H H 8.67 0.03 1 - 243 25 ASP HA H 5.53 0.03 1 - 244 25 ASP HB2 H 2.18 0.03 2 - 245 25 ASP HB3 H 2.78 0.03 2 - 246 25 ASP CA C 51.39 0.3 1 - 247 25 ASP CB C 44.34 0.3 1 - 248 25 ASP N N 123.52 0.3 1 - 249 26 ILE H H 7.73 0.03 1 - 250 26 ILE HA H 5.05 0.03 1 - 251 26 ILE HB H 2.24 0.03 1 - 252 26 ILE HD1 H 0.58 0.03 1 - 253 26 ILE HG12 H 0.81 0.03 1 - 254 26 ILE HG13 H 0.97 0.03 1 - 255 26 ILE HG2 H 0.63 0.03 1 - 256 26 ILE CA C 59.91 0.3 1 - 257 26 ILE CB C 37.66 0.3 1 - 258 26 ILE CD1 C 14.86 0.3 1 - 259 26 ILE CG1 C 25.93 0.3 1 - 260 26 ILE CG2 C 17.96 0.3 1 - 261 26 ILE N N 115.69 0.3 1 - 262 27 ARG H H 8.46 0.03 1 - 263 27 ARG HA H 3.99 0.03 1 - 264 27 ARG HB2 H 1.48 0.03 2 - 265 27 ARG HB3 H 1.75 0.03 2 - 266 27 ARG HD2 H 2.63 0.03 2 - 267 27 ARG HD3 H 2.76 0.03 2 - 268 27 ARG HE H 8.19 0.03 1 - 269 27 ARG HG2 H 1.46 0.03 2 - 270 27 ARG HG3 H 1.46 0.03 2 - 271 27 ARG CA C 56.67 0.3 1 - 272 27 ARG CB C 31.64 0.3 1 - 273 27 ARG CD C 43.61 0.3 1 - 274 27 ARG CG C 26.78 0.3 1 - 275 27 ARG N N 121.83 0.3 1 - 276 27 ARG NE N 109.22 0.3 1 - 277 28 ASP H H 7.88 0.03 1 - 278 28 ASP HA H 4.87 0.03 1 - 279 28 ASP HB2 H 2.75 0.03 2 - 280 28 ASP HB3 H 3.06 0.03 2 - 281 28 ASP CA C 53.26 0.3 1 - 282 28 ASP CB C 39.81 0.3 1 - 283 28 ASP N N 116.79 0.3 1 - 284 29 PRO HA H 3.85 0.03 1 - 285 29 PRO HB2 H 2.03 0.03 2 - 286 29 PRO HB3 H 2.42 0.03 2 - 287 29 PRO HD2 H 3.94 0.03 2 - 288 29 PRO HD3 H 3.96 0.03 2 - 289 29 PRO HG2 H 2.08 0.03 2 - 290 29 PRO HG3 H 2.29 0.03 2 - 291 29 PRO CA C 65.94 0.3 1 - 292 29 PRO CB C 31.82 0.3 1 - 293 29 PRO CD C 50.16 0.3 1 - 294 29 PRO CG C 28.03 0.3 1 - 295 30 GLN H H 8.19 0.03 1 - 296 30 GLN HA H 4.09 0.03 1 - 297 30 GLN HB2 H 2.07 0.03 2 - 298 30 GLN HB3 H 2.17 0.03 2 - 299 30 GLN HE21 H 7.39 0.03 2 - 300 30 GLN HE22 H 6.80 0.03 2 - 301 30 GLN HG2 H 2.37 0.03 2 - 302 30 GLN HG3 H 2.38 0.03 2 - 303 30 GLN CA C 59.53 0.3 1 - 304 30 GLN CB C 27.67 0.3 1 - 305 30 GLN CG C 34.38 0.3 1 - 306 30 GLN N N 119.13 0.3 1 - 307 30 GLN NE2 N 110.97 0.3 1 - 308 31 SER H H 8.50 0.03 1 - 309 31 SER HA H 4.09 0.03 1 - 310 31 SER HB2 H 3.72 0.03 2 - 311 31 SER HB3 H 3.83 0.03 2 - 312 31 SER CA C 62.08 0.3 1 - 313 31 SER CB C 62.00 0.3 1 - 314 31 SER N N 118.40 0.3 1 - 315 32 PHE H H 8.15 0.03 1 - 316 32 PHE HA H 3.54 0.03 1 - 317 32 PHE HB2 H 2.04 0.03 2 - 318 32 PHE HB3 H 2.23 0.03 2 - 319 32 PHE CA C 62.03 0.3 1 - 320 32 PHE CB C 39.25 0.3 1 - 321 32 PHE N N 120.30 0.3 1 - 322 33 ALA H H 8.01 0.03 1 - 323 33 ALA HA H 4.01 0.03 1 - 324 33 ALA HB H 1.46 0.03 1 - 325 33 ALA CA C 54.34 0.3 1 - 326 33 ALA CB C 17.68 0.3 1 - 327 33 ALA N N 122.74 0.3 1 - 328 34 MET H H 7.56 0.03 1 - 329 34 MET HA H 4.35 0.03 1 - 330 34 MET HB2 H 2.18 0.03 2 - 331 34 MET HB3 H 2.29 0.03 2 - 332 34 MET HE H 1.46 0.03 1 - 333 34 MET HG2 H 2.65 0.03 2 - 334 34 MET HG3 H 2.80 0.03 2 - 335 34 MET CA C 56.65 0.3 1 - 336 34 MET CB C 32.51 0.3 1 - 337 34 MET CE C 17.68 0.3 1 - 338 34 MET CG C 32.45 0.3 1 - 339 34 MET N N 116.38 0.3 1 - 340 35 GLY H H 6.92 0.03 1 - 341 35 GLY HA2 H 3.46 0.03 2 - 342 35 GLY HA3 H 3.85 0.03 2 - 343 35 GLY CA C 45.64 0.3 1 - 344 35 GLY N N 107.02 0.3 1 - 345 36 HIS H H 8.11 0.03 1 - 346 36 HIS HA H 3.72 0.03 1 - 347 36 HIS HB2 H 1.75 0.03 2 - 348 36 HIS HB3 H 2.36 0.03 2 - 349 36 HIS CA C 53.53 0.3 1 - 350 36 HIS CB C 30.76 0.3 1 - 351 36 HIS N N 119.86 0.3 1 - 352 37 ALA H H 9.62 0.03 1 - 353 37 ALA HA H 4.52 0.03 1 - 354 37 ALA HB H 0.29 0.03 1 - 355 37 ALA CA C 52.66 0.3 1 - 356 37 ALA CB C 16.84 0.3 1 - 357 37 ALA N N 125.22 0.3 1 - 358 38 VAL H H 8.78 0.03 1 - 359 38 VAL HA H 3.55 0.03 1 - 360 38 VAL HB H 1.93 0.03 1 - 361 38 VAL HG1 H 0.96 0.03 2 - 362 38 VAL HG2 H 0.96 0.03 2 - 363 38 VAL CA C 65.15 0.3 1 - 364 38 VAL CB C 31.84 0.3 1 - 365 38 VAL CG1 C 20.89 0.3 1 - 366 38 VAL CG2 C 20.89 0.3 1 - 367 38 VAL N N 115.03 0.3 1 - 368 39 GLN H H 7.86 0.03 1 - 369 39 GLN HA H 4.10 0.03 1 - 370 39 GLN HB2 H 2.35 0.03 2 - 371 39 GLN HB3 H 2.35 0.03 2 - 372 39 GLN HE21 H 7.48 0.03 2 - 373 39 GLN HE22 H 6.85 0.03 2 - 374 39 GLN HG2 H 2.47 0.03 2 - 375 39 GLN HG3 H 2.47 0.03 2 - 376 39 GLN CA C 57.17 0.3 1 - 377 39 GLN CB C 27.86 0.3 1 - 378 39 GLN CG C 34.62 0.3 1 - 379 39 GLN N N 120.06 0.3 1 - 380 39 GLN NE2 N 112.00 0.3 1 - 381 40 ALA H H 7.83 0.03 1 - 382 40 ALA HA H 3.92 0.03 1 - 383 40 ALA HB H 1.32 0.03 1 - 384 40 ALA CA C 53.26 0.3 1 - 385 40 ALA CB C 20.70 0.3 1 - 386 40 ALA N N 120.85 0.3 1 - 387 41 PHE H H 8.60 0.03 1 - 388 41 PHE HA H 4.54 0.03 1 - 389 41 PHE HB2 H 3.12 0.03 2 - 390 41 PHE HB3 H 3.23 0.03 2 - 391 41 PHE CA C 56.68 0.3 1 - 392 41 PHE CB C 40.85 0.3 1 - 393 41 PHE N N 123.38 0.3 1 - 394 42 HIS H H 8.17 0.03 1 - 395 42 HIS HA H 4.27 0.03 1 - 396 42 HIS HB2 H 0.83 0.03 2 - 397 42 HIS HB3 H 2.16 0.03 2 - 398 42 HIS CA C 55.00 0.3 1 - 399 42 HIS CB C 28.93 0.3 1 - 400 42 HIS N N 128.61 0.3 1 - 401 43 LEU H H 8.47 0.03 1 - 402 43 LEU HA H 4.22 0.03 1 - 403 43 LEU HB2 H 0.71 0.03 2 - 404 43 LEU HB3 H 1.61 0.03 2 - 405 43 LEU HD1 H 0.64 0.03 2 - 406 43 LEU HD2 H 0.66 0.03 2 - 407 43 LEU HG H 0.29 0.03 1 - 408 43 LEU CA C 53.91 0.3 1 - 409 43 LEU CB C 44.37 0.3 1 - 410 43 LEU CD1 C 25.00 0.3 1 - 411 43 LEU CD2 C 23.41 0.3 1 - 412 43 LEU CG C 26.31 0.3 1 - 413 43 LEU N N 134.69 0.3 1 - 414 44 THR H H 8.00 0.03 1 - 415 44 THR HA H 4.30 0.03 1 - 416 44 THR HB H 4.36 0.03 1 - 417 44 THR HG2 H 0.29 0.03 1 - 418 44 THR CA C 58.23 0.3 1 - 419 44 THR CB C 72.53 0.3 1 - 420 44 THR CG2 C 19.81 0.3 1 - 421 44 THR N N 116.60 0.3 1 - 422 45 ASN H H 8.97 0.03 1 - 423 45 ASN HA H 4.25 0.03 1 - 424 45 ASN HB2 H 2.67 0.03 2 - 425 45 ASN HB3 H 2.70 0.03 2 - 426 45 ASN HD21 H 7.57 0.03 2 - 427 45 ASN HD22 H 6.78 0.03 2 - 428 45 ASN CA C 57.11 0.3 1 - 429 45 ASN CB C 38.01 0.3 1 - 430 45 ASN N N 117.82 0.3 1 - 431 45 ASN ND2 N 112.67 0.3 1 - 432 46 ASP H H 7.97 0.03 1 - 433 46 ASP HA H 4.63 0.03 1 - 434 46 ASP HB2 H 2.40 0.03 2 - 435 46 ASP HB3 H 2.65 0.03 2 - 436 46 ASP CA C 56.05 0.3 1 - 437 46 ASP CB C 41.57 0.3 1 - 438 46 ASP N N 115.32 0.3 1 - 439 47 THR H H 7.55 0.03 1 - 440 47 THR HA H 4.67 0.03 1 - 441 47 THR HB H 4.88 0.03 1 - 442 47 THR HG2 H 1.01 0.03 1 - 443 47 THR CA C 61.17 0.3 1 - 444 47 THR CB C 69.99 0.3 1 - 445 47 THR CG2 C 21.96 0.3 1 - 446 47 THR N N 109.33 0.3 1 - 447 48 LEU H H 7.51 0.03 1 - 448 48 LEU HA H 4.11 0.03 1 - 449 48 LEU HB2 H 1.61 0.03 2 - 450 48 LEU HB3 H 1.80 0.03 2 - 451 48 LEU HD1 H 1.11 0.03 2 - 452 48 LEU HD2 H 1.07 0.03 2 - 453 48 LEU HG H 1.74 0.03 1 - 454 48 LEU CA C 58.35 0.3 1 - 455 48 LEU CB C 41.53 0.3 1 - 456 48 LEU CD1 C 26.39 0.3 1 - 457 48 LEU CD2 C 23.49 0.3 1 - 458 48 LEU CG C 27.24 0.3 1 - 459 48 LEU N N 124.08 0.3 1 - 460 49 GLY H H 8.83 0.03 1 - 461 49 GLY HA2 H 3.73 0.03 2 - 462 49 GLY HA3 H 3.81 0.03 2 - 463 49 GLY CA C 47.23 0.3 1 - 464 49 GLY N N 106.18 0.3 1 - 465 50 ALA H H 8.07 0.03 1 - 466 50 ALA HA H 3.91 0.03 1 - 467 50 ALA HB H 1.55 0.03 1 - 468 50 ALA CA C 54.86 0.3 1 - 469 50 ALA CB C 17.89 0.3 1 - 470 50 ALA N N 126.08 0.3 1 - 471 51 PHE H H 8.47 0.03 1 - 472 51 PHE HA H 3.43 0.03 1 - 473 51 PHE HB2 H 2.93 0.03 2 - 474 51 PHE HB3 H 3.06 0.03 2 - 475 51 PHE CA C 62.42 0.3 1 - 476 51 PHE CB C 39.06 0.3 1 - 477 51 PHE N N 118.70 0.3 1 - 478 52 MET H H 8.61 0.03 1 - 479 52 MET HA H 4.11 0.03 1 - 480 52 MET HB2 H 2.06 0.03 2 - 481 52 MET HB3 H 2.09 0.03 2 - 482 52 MET HE H 2.32 0.03 1 - 483 52 MET HG2 H 3.09 0.03 2 - 484 52 MET HG3 H 3.09 0.03 2 - 485 52 MET CA C 58.15 0.3 1 - 486 52 MET CB C 33.11 0.3 1 - 487 52 MET CE C 16.46 0.3 1 - 488 52 MET CG C 32.31 0.3 1 - 489 52 MET N N 116.50 0.3 1 - 490 53 ARG H H 7.63 0.03 1 - 491 53 ARG HA H 3.85 0.03 1 - 492 53 ARG HB2 H 1.78 0.03 2 - 493 53 ARG HB3 H 1.89 0.03 2 - 494 53 ARG HD2 H 3.09 0.03 2 - 495 53 ARG HD3 H 3.17 0.03 2 - 496 53 ARG HE H 7.33 0.03 1 - 497 53 ARG HG2 H 1.42 0.03 2 - 498 53 ARG HG3 H 1.68 0.03 2 - 499 53 ARG CA C 58.39 0.3 1 - 500 53 ARG CB C 29.99 0.3 1 - 501 53 ARG CD C 43.37 0.3 1 - 502 53 ARG CG C 26.49 0.3 1 - 503 53 ARG N N 118.56 0.3 1 - 504 53 ARG NE N 113.41 0.3 1 - 505 54 ASP H H 7.11 0.03 1 - 506 54 ASP HA H 4.51 0.03 1 - 507 54 ASP HB2 H 2.20 0.03 2 - 508 54 ASP HB3 H 2.54 0.03 2 - 509 54 ASP CA C 54.80 0.3 1 - 510 54 ASP CB C 41.59 0.3 1 - 511 54 ASP N N 114.87 0.3 1 - 512 55 ASN H H 7.22 0.03 1 - 513 55 ASN HA H 4.73 0.03 1 - 514 55 ASN HB2 H 1.58 0.03 2 - 515 55 ASN HB3 H 1.69 0.03 2 - 516 55 ASN HD21 H 6.51 0.03 2 - 517 55 ASN HD22 H 6.39 0.03 2 - 518 55 ASN CA C 51.89 0.3 1 - 519 55 ASN CB C 39.57 0.3 1 - 520 55 ASN N N 118.42 0.3 1 - 521 55 ASN ND2 N 117.73 0.3 1 - 522 56 ASP H H 8.60 0.03 1 - 523 56 ASP HA H 4.20 0.03 1 - 524 56 ASP HB2 H 2.70 0.03 2 - 525 56 ASP HB3 H 2.70 0.03 2 - 526 56 ASP CA C 53.64 0.3 1 - 527 56 ASP CB C 40.83 0.3 1 - 528 56 ASP N N 123.65 0.3 1 - 529 57 PHE H H 8.06 0.03 1 - 530 57 PHE HA H 4.21 0.03 1 - 531 57 PHE HB2 H 2.58 0.03 2 - 532 57 PHE HB3 H 3.32 0.03 2 - 533 57 PHE CA C 59.09 0.3 1 - 534 57 PHE CB C 37.81 0.3 1 - 535 57 PHE N N 117.10 0.3 1 - 536 58 ASP H H 8.26 0.03 1 - 537 58 ASP HA H 4.75 0.03 1 - 538 58 ASP HB2 H 2.69 0.03 2 - 539 58 ASP HB3 H 2.83 0.03 2 - 540 58 ASP CA C 53.99 0.3 1 - 541 58 ASP CB C 39.84 0.3 1 - 542 58 ASP N N 117.67 0.3 1 - 543 59 THR H H 8.33 0.03 1 - 544 59 THR HA H 4.38 0.03 1 - 545 59 THR HB H 4.30 0.03 1 - 546 59 THR HG2 H 1.23 0.03 1 - 547 59 THR CA C 61.84 0.3 1 - 548 59 THR CB C 70.58 0.3 1 - 549 59 THR CG2 C 20.77 0.3 1 - 550 59 THR N N 121.70 0.3 1 - 551 60 PRO HA H 5.01 0.03 1 - 552 60 PRO HB2 H 2.18 0.03 2 - 553 60 PRO HB3 H 2.35 0.03 2 - 554 60 PRO HD2 H 3.74 0.03 2 - 555 60 PRO HD3 H 4.55 0.03 2 - 556 60 PRO HG2 H 1.86 0.03 2 - 557 60 PRO HG3 H 2.42 0.03 2 - 558 60 PRO CA C 62.65 0.3 1 - 559 60 PRO CB C 31.99 0.3 1 - 560 60 PRO CD C 51.62 0.3 1 - 561 60 PRO CG C 28.76 0.3 1 - 562 61 VAL H H 8.28 0.03 1 - 563 61 VAL HA H 4.58 0.03 1 - 564 61 VAL HB H 1.75 0.03 1 - 565 61 VAL HG1 H 0.69 0.03 2 - 566 61 VAL HG2 H 0.58 0.03 2 - 567 61 VAL CA C 61.10 0.3 1 - 568 61 VAL CB C 35.35 0.3 1 - 569 61 VAL CG1 C 21.34 0.3 1 - 570 61 VAL CG2 C 22.73 0.3 1 - 571 61 VAL N N 123.53 0.3 1 - 572 62 MET H H 9.19 0.03 1 - 573 62 MET HA H 5.26 0.03 1 - 574 62 MET HB2 H 1.59 0.03 2 - 575 62 MET HB3 H 2.18 0.03 2 - 576 62 MET HE H 1.76 0.03 1 - 577 62 MET HG2 H 2.11 0.03 2 - 578 62 MET HG3 H 2.48 0.03 2 - 579 62 MET CA C 53.51 0.3 1 - 580 62 MET CB C 35.10 0.3 1 - 581 62 MET CE C 15.81 0.3 1 - 582 62 MET CG C 30.97 0.3 1 - 583 62 MET N N 123.10 0.3 1 - 584 63 VAL H H 8.87 0.03 1 - 585 63 VAL HA H 4.38 0.03 1 - 586 63 VAL HB H 1.96 0.03 1 - 587 63 VAL HG1 H 0.54 0.03 2 - 588 63 VAL HG2 H 0.71 0.03 2 - 589 63 VAL CA C 61.28 0.3 1 - 590 63 VAL CB C 32.88 0.3 1 - 591 63 VAL CG1 C 20.99 0.3 1 - 592 63 VAL CG2 C 22.84 0.3 1 - 593 63 VAL N N 122.33 0.3 1 - 594 64 MET H H 9.00 0.03 1 - 595 64 MET HA H 5.58 0.03 1 - 596 64 MET HB2 H 1.87 0.03 2 - 597 64 MET HB3 H 1.89 0.03 2 - 598 64 MET HE H 1.73 0.03 1 - 599 64 MET HG2 H 2.20 0.03 2 - 600 64 MET HG3 H 2.82 0.03 2 - 601 64 MET CA C 53.68 0.3 1 - 602 64 MET CB C 38.54 0.3 1 - 603 64 MET CE C 16.79 0.3 1 - 604 64 MET CG C 33.07 0.3 1 - 605 64 MET N N 126.91 0.3 1 - 606 65 CYS H H 8.83 0.03 1 - 607 65 CYS HA H 4.80 0.03 1 - 608 65 CYS HB2 H 2.51 0.03 2 - 609 65 CYS HB3 H 3.18 0.03 2 - 610 65 CYS CA C 57.32 0.3 1 - 611 65 CYS CB C 30.29 0.3 1 - 612 65 CYS N N 124.55 0.3 1 - 613 66 TYR H H 8.11 0.03 1 - 614 66 TYR CA C 57.52 0.3 1 - 615 66 TYR CB C 41.71 0.3 1 - 616 66 TYR N N 122.28 0.3 1 - 617 67 HIS H H 8.97 0.03 1 - 618 67 HIS HA H 5.08 0.03 1 - 619 67 HIS HB2 H 3.29 0.03 2 - 620 67 HIS HB3 H 3.45 0.03 2 - 621 67 HIS CA C 56.02 0.3 1 - 622 67 HIS CB C 31.72 0.3 1 - 623 67 HIS N N 114.51 0.3 1 - 624 68 GLY H H 8.99 0.03 1 - 625 68 GLY HA2 H 4.33 0.03 2 - 626 68 GLY HA3 H 4.63 0.03 2 - 627 68 GLY CA C 45.53 0.3 1 - 628 68 GLY N N 112.16 0.3 1 - 629 69 ASN H H 8.34 0.03 1 - 630 69 ASN HA H 4.93 0.03 1 - 631 69 ASN HB2 H 2.92 0.03 2 - 632 69 ASN HB3 H 3.07 0.03 2 - 633 69 ASN HD21 H 8.06 0.03 2 - 634 69 ASN HD22 H 7.14 0.03 2 - 635 69 ASN CA C 55.40 0.3 1 - 636 69 ASN CB C 39.38 0.3 1 - 637 69 ASN N N 116.24 0.3 1 - 638 69 ASN ND2 N 115.86 0.3 1 - 639 70 SER H H 9.27 0.03 1 - 640 70 SER HA H 4.49 0.03 1 - 641 70 SER HB2 H 4.01 0.03 2 - 642 70 SER HB3 H 4.21 0.03 2 - 643 70 SER CA C 61.89 0.3 1 - 644 70 SER CB C 62.72 0.3 1 - 645 70 SER N N 122.99 0.3 1 - 646 71 SER H H 10.43 0.03 1 - 647 71 SER HA H 3.69 0.03 1 - 648 71 SER HB2 H 3.63 0.03 2 - 649 71 SER HB3 H 3.75 0.03 2 - 650 71 SER CA C 61.07 0.3 1 - 651 71 SER CB C 61.99 0.3 1 - 652 71 SER N N 122.05 0.3 1 - 653 72 LYS H H 7.16 0.03 1 - 654 72 LYS HA H 3.23 0.03 1 - 655 72 LYS HB2 H 1.70 0.03 2 - 656 72 LYS HB3 H 1.74 0.03 2 - 657 72 LYS HD2 H 1.85 0.03 2 - 658 72 LYS HD3 H 1.85 0.03 2 - 659 72 LYS HE2 H 3.24 0.03 2 - 660 72 LYS HE3 H 3.24 0.03 2 - 661 72 LYS HG2 H 1.16 0.03 2 - 662 72 LYS HG3 H 1.68 0.03 2 - 663 72 LYS CA C 60.19 0.3 1 - 664 72 LYS CB C 32.06 0.3 1 - 665 72 LYS CD C 29.65 0.3 1 - 666 72 LYS CE C 42.77 0.3 1 - 667 72 LYS CG C 26.29 0.3 1 - 668 72 LYS N N 122.54 0.3 1 - 669 73 GLY H H 7.65 0.03 1 - 670 73 GLY HA2 H 3.81 0.03 2 - 671 73 GLY HA3 H 3.86 0.03 2 - 672 73 GLY CA C 46.59 0.3 1 - 673 73 GLY N N 106.22 0.3 1 - 674 74 ALA H H 7.21 0.03 1 - 675 74 ALA HA H 4.09 0.03 1 - 676 74 ALA HB H 1.28 0.03 1 - 677 74 ALA CA C 54.32 0.3 1 - 678 74 ALA CB C 20.07 0.3 1 - 679 74 ALA N N 123.67 0.3 1 - 680 75 ALA H H 8.25 0.03 1 - 681 75 ALA HA H 3.79 0.03 1 - 682 75 ALA HB H 0.85 0.03 1 - 683 75 ALA CA C 55.10 0.3 1 - 684 75 ALA CB C 17.13 0.3 1 - 685 75 ALA N N 120.47 0.3 1 - 686 76 GLN H H 7.48 0.03 1 - 687 76 GLN HA H 4.01 0.03 1 - 688 76 GLN HB2 H 2.16 0.03 2 - 689 76 GLN HB3 H 2.38 0.03 2 - 690 76 GLN HE21 H 7.35 0.03 2 - 691 76 GLN HE22 H 6.92 0.03 2 - 692 76 GLN HG2 H 2.51 0.03 2 - 693 76 GLN HG3 H 2.51 0.03 2 - 694 76 GLN CA C 58.83 0.3 1 - 695 76 GLN CB C 28.33 0.3 1 - 696 76 GLN CG C 33.56 0.3 1 - 697 76 GLN N N 116.19 0.3 1 - 698 76 GLN NE2 N 111.55 0.3 1 - 699 77 TYR H H 7.85 0.03 1 - 700 77 TYR HA H 4.13 0.03 1 - 701 77 TYR HB2 H 3.10 0.03 2 - 702 77 TYR HB3 H 3.28 0.03 2 - 703 77 TYR CA C 61.73 0.3 1 - 704 77 TYR CB C 38.01 0.3 1 - 705 77 TYR N N 120.07 0.3 1 - 706 78 LEU H H 8.33 0.03 1 - 707 78 LEU HA H 3.99 0.03 1 - 708 78 LEU HB2 H 1.24 0.03 2 - 709 78 LEU HB3 H 1.98 0.03 2 - 710 78 LEU HD1 H 0.39 0.03 2 - 711 78 LEU HD2 H 0.72 0.03 2 - 712 78 LEU HG H 1.84 0.03 1 - 713 78 LEU CA C 58.53 0.3 1 - 714 78 LEU CB C 41.40 0.3 1 - 715 78 LEU CD1 C 25.56 0.3 1 - 716 78 LEU CD2 C 21.68 0.3 1 - 717 78 LEU CG C 27.12 0.3 1 - 718 78 LEU N N 119.52 0.3 1 - 719 79 LEU H H 8.13 0.03 1 - 720 79 LEU HA H 4.63 0.03 1 - 721 79 LEU HB2 H 1.60 0.03 2 - 722 79 LEU HB3 H 1.91 0.03 2 - 723 79 LEU HD1 H 0.74 0.03 2 - 724 79 LEU HD2 H 0.80 0.03 2 - 725 79 LEU HG H 0.76 0.03 1 - 726 79 LEU CA C 57.97 0.3 1 - 727 79 LEU CB C 41.73 0.3 1 - 728 79 LEU CD1 C 25.54 0.3 1 - 729 79 LEU CD2 C 24.32 0.3 1 - 730 79 LEU CG C 26.66 0.3 1 - 731 79 LEU N N 122.41 0.3 1 - 732 80 GLN H H 8.01 0.03 1 - 733 80 GLN HA H 3.90 0.03 1 - 734 80 GLN HB2 H 2.02 0.03 2 - 735 80 GLN HB3 H 2.19 0.03 2 - 736 80 GLN HE21 H 7.39 0.03 2 - 737 80 GLN HE22 H 7.00 0.03 2 - 738 80 GLN HG2 H 2.37 0.03 2 - 739 80 GLN HG3 H 2.37 0.03 2 - 740 80 GLN CA C 58.14 0.3 1 - 741 80 GLN CB C 27.61 0.3 1 - 742 80 GLN CG C 34.34 0.3 1 - 743 80 GLN N N 119.19 0.3 1 - 744 80 GLN NE2 N 110.31 0.3 1 - 745 81 GLN H H 7.77 0.03 1 - 746 81 GLN HA H 3.93 0.03 1 - 747 81 GLN HB2 H 2.21 0.03 2 - 748 81 GLN HB3 H 2.45 0.03 2 - 749 81 GLN HE21 H 6.72 0.03 2 - 750 81 GLN HE22 H 6.19 0.03 2 - 751 81 GLN HG2 H 2.05 0.03 2 - 752 81 GLN HG3 H 2.32 0.03 2 - 753 81 GLN CA C 55.69 0.3 1 - 754 81 GLN CB C 28.33 0.3 1 - 755 81 GLN CG C 33.39 0.3 1 - 756 81 GLN N N 115.82 0.3 1 - 757 81 GLN NE2 N 114.40 0.3 1 - 758 82 GLY H H 7.21 0.03 1 - 759 82 GLY HA2 H 3.00 0.03 2 - 760 82 GLY HA3 H 3.20 0.03 2 - 761 82 GLY CA C 43.82 0.3 1 - 762 82 GLY N N 102.11 0.3 1 - 763 83 TYR H H 7.43 0.03 1 - 764 83 TYR HA H 4.27 0.03 1 - 765 83 TYR HB2 H 2.37 0.03 2 - 766 83 TYR HB3 H 2.90 0.03 2 - 767 83 TYR CA C 61.64 0.3 1 - 768 83 TYR CB C 37.65 0.3 1 - 769 83 TYR N N 119.28 0.3 1 - 770 84 ASP H H 7.63 0.03 1 - 771 84 ASP HA H 4.44 0.03 1 - 772 84 ASP HB2 H 2.63 0.03 2 - 773 84 ASP HB3 H 2.63 0.03 2 - 774 84 ASP CA C 56.60 0.3 1 - 775 84 ASP CB C 43.11 0.3 1 - 776 84 ASP N N 121.21 0.3 1 - 777 85 VAL H H 9.25 0.03 1 - 778 85 VAL HA H 4.05 0.03 1 - 779 85 VAL HB H 1.81 0.03 1 - 780 85 VAL HG1 H 0.68 0.03 2 - 781 85 VAL HG2 H 0.83 0.03 2 - 782 85 VAL CA C 62.29 0.3 1 - 783 85 VAL CB C 33.64 0.3 1 - 784 85 VAL CG1 C 21.78 0.3 1 - 785 85 VAL CG2 C 20.74 0.3 1 - 786 85 VAL N N 120.46 0.3 1 - 787 86 VAL H H 7.45 0.03 1 - 788 86 VAL HA H 5.08 0.03 1 - 789 86 VAL HB H 1.56 0.03 1 - 790 86 VAL HG1 H 0.72 0.03 2 - 791 86 VAL HG2 H 0.93 0.03 2 - 792 86 VAL CA C 59.58 0.3 1 - 793 86 VAL CB C 35.73 0.3 1 - 794 86 VAL CG1 C 22.40 0.3 1 - 795 86 VAL CG2 C 22.77 0.3 1 - 796 86 VAL N N 123.32 0.3 1 - 797 87 TYR H H 9.22 0.03 1 - 798 87 TYR HA H 5.92 0.03 1 - 799 87 TYR HB2 H 2.44 0.03 2 - 800 87 TYR HB3 H 2.94 0.03 2 - 801 87 TYR CA C 54.99 0.3 1 - 802 87 TYR CB C 42.46 0.3 1 - 803 87 TYR N N 121.46 0.3 1 - 804 88 SER H H 8.83 0.03 1 - 805 88 SER HA H 4.86 0.03 1 - 806 88 SER HB2 H 3.12 0.03 2 - 807 88 SER HB3 H 4.00 0.03 2 - 808 88 SER CA C 56.57 0.3 1 - 809 88 SER CB C 64.95 0.3 1 - 810 88 SER N N 115.08 0.3 1 - 811 89 ILE H H 7.94 0.03 1 - 812 89 ILE HA H 4.56 0.03 1 - 813 89 ILE HB H 1.75 0.03 1 - 814 89 ILE HD1 H 0.68 0.03 1 - 815 89 ILE HG12 H 0.68 0.03 1 - 816 89 ILE HG13 H 1.47 0.03 1 - 817 89 ILE HG2 H 0.86 0.03 1 - 818 89 ILE CA C 60.83 0.3 1 - 819 89 ILE CB C 38.11 0.3 1 - 820 89 ILE CD1 C 15.56 0.3 1 - 821 89 ILE CG1 C 27.80 0.3 1 - 822 89 ILE CG2 C 17.85 0.3 1 - 823 89 ILE N N 125.75 0.3 1 - 824 90 ASP H H 9.45 0.03 1 - 825 90 ASP HA H 4.57 0.03 1 - 826 90 ASP HB2 H 2.53 0.03 2 - 827 90 ASP HB3 H 2.61 0.03 2 - 828 90 ASP CA C 56.21 0.3 1 - 829 90 ASP CB C 40.15 0.3 1 - 830 90 ASP N N 134.49 0.3 1 - 831 91 GLY H H 8.48 0.03 1 - 832 91 GLY HA2 H 3.65 0.03 2 - 833 91 GLY HA3 H 4.28 0.03 2 - 834 91 GLY CA C 45.95 0.3 1 - 835 91 GLY N N 111.90 0.3 1 - 836 92 GLY H H 7.48 0.03 1 - 837 92 GLY HA2 H 3.69 0.03 2 - 838 92 GLY HA3 H 3.90 0.03 2 - 839 92 GLY CA C 46.17 0.3 1 - 840 92 GLY N N 104.33 0.3 1 - 841 93 PHE H H 8.98 0.03 1 - 842 93 PHE HA H 4.55 0.03 1 - 843 93 PHE HB2 H 2.67 0.03 2 - 844 93 PHE HB3 H 3.02 0.03 2 - 845 93 PHE CA C 61.06 0.3 1 - 846 93 PHE CB C 38.79 0.3 1 - 847 93 PHE N N 121.62 0.3 1 - 848 94 GLU H H 8.22 0.03 1 - 849 94 GLU HA H 3.83 0.03 1 - 850 94 GLU HB2 H 1.98 0.03 2 - 851 94 GLU HB3 H 2.19 0.03 2 - 852 94 GLU HG2 H 2.24 0.03 2 - 853 94 GLU HG3 H 2.34 0.03 2 - 854 94 GLU CA C 59.76 0.3 1 - 855 94 GLU CB C 29.41 0.3 1 - 856 94 GLU CG C 36.09 0.3 1 - 857 94 GLU N N 118.35 0.3 1 - 858 95 ALA H H 7.26 0.03 1 - 859 95 ALA HA H 4.10 0.03 1 - 860 95 ALA HB H 1.50 0.03 1 - 861 95 ALA CA C 54.32 0.3 1 - 862 95 ALA CB C 18.93 0.3 1 - 863 95 ALA N N 118.89 0.3 1 - 864 96 TRP H H 8.06 0.03 1 - 865 96 TRP HA H 3.77 0.03 1 - 866 96 TRP HB2 H 3.15 0.03 2 - 867 96 TRP HB3 H 3.29 0.03 2 - 868 96 TRP HE1 H 9.79 0.03 1 - 869 96 TRP CA C 61.39 0.3 1 - 870 96 TRP CB C 28.85 0.3 1 - 871 96 TRP N N 120.82 0.3 1 - 872 96 TRP NE1 N 129.11 0.3 1 - 873 97 GLN H H 8.54 0.03 1 - 874 97 GLN HA H 3.33 0.03 1 - 875 97 GLN HB2 H 1.32 0.03 2 - 876 97 GLN HB3 H 1.49 0.03 2 - 877 97 GLN HE21 H 7.39 0.03 2 - 878 97 GLN HE22 H 6.90 0.03 2 - 879 97 GLN HG2 H 2.12 0.03 2 - 880 97 GLN HG3 H 2.14 0.03 2 - 881 97 GLN CA C 58.28 0.3 1 - 882 97 GLN CB C 27.34 0.3 1 - 883 97 GLN CG C 33.67 0.3 1 - 884 97 GLN N N 115.78 0.3 1 - 885 97 GLN NE2 N 111.11 0.3 1 - 886 98 ARG H H 6.83 0.03 1 - 887 98 ARG HA H 3.85 0.03 1 - 888 98 ARG HB2 H 1.72 0.03 2 - 889 98 ARG HB3 H 1.77 0.03 2 - 890 98 ARG HD2 H 3.13 0.03 2 - 891 98 ARG HD3 H 3.13 0.03 2 - 892 98 ARG HG2 H 1.48 0.03 2 - 893 98 ARG HG3 H 1.66 0.03 2 - 894 98 ARG CA C 58.25 0.3 1 - 895 98 ARG CB C 30.44 0.3 1 - 896 98 ARG CD C 43.21 0.3 1 - 897 98 ARG CG C 27.48 0.3 1 - 898 98 ARG N N 114.69 0.3 1 - 899 99 GLN H H 7.20 0.03 1 - 900 99 GLN HA H 3.68 0.03 1 - 901 99 GLN HB2 H 0.82 0.03 2 - 902 99 GLN HB3 H 1.24 0.03 2 - 903 99 GLN HE21 H 6.91 0.03 2 - 904 99 GLN HE22 H 6.59 0.03 2 - 905 99 GLN HG2 H 1.47 0.03 2 - 906 99 GLN HG3 H 1.54 0.03 2 - 907 99 GLN CA C 57.21 0.3 1 - 908 99 GLN CB C 29.58 0.3 1 - 909 99 GLN CG C 34.06 0.3 1 - 910 99 GLN N N 116.22 0.3 1 - 911 99 GLN NE2 N 110.51 0.3 1 - 912 100 PHE H H 8.27 0.03 1 - 913 100 PHE HA H 4.81 0.03 1 - 914 100 PHE HB2 H 1.54 0.03 2 - 915 100 PHE HB3 H 2.46 0.03 2 - 916 100 PHE CA C 54.79 0.3 1 - 917 100 PHE CB C 38.06 0.3 1 - 918 100 PHE N N 116.32 0.3 1 - 919 101 PRO HA H 4.23 0.03 1 - 920 101 PRO HB2 H 1.90 0.03 2 - 921 101 PRO HB3 H 2.37 0.03 2 - 922 101 PRO HD2 H 2.92 0.03 2 - 923 101 PRO HD3 H 3.30 0.03 2 - 924 101 PRO HG2 H 1.79 0.03 2 - 925 101 PRO HG3 H 1.89 0.03 2 - 926 101 PRO CA C 65.11 0.3 1 - 927 101 PRO CB C 31.12 0.3 1 - 928 101 PRO CD C 49.99 0.3 1 - 929 101 PRO CG C 27.10 0.3 1 - 930 102 ALA H H 8.43 0.03 1 - 931 102 ALA HA H 4.52 0.03 1 - 932 102 ALA HB H 1.48 0.03 1 - 933 102 ALA CA C 52.80 0.3 1 - 934 102 ALA CB C 18.53 0.3 1 - 935 102 ALA N N 118.02 0.3 1 - 936 103 GLU H H 8.12 0.03 1 - 937 103 GLU HA H 4.62 0.03 1 - 938 103 GLU HB2 H 2.13 0.03 2 - 939 103 GLU HB3 H 2.90 0.03 2 - 940 103 GLU HG2 H 2.12 0.03 2 - 941 103 GLU HG3 H 2.19 0.03 2 - 942 103 GLU CA C 55.24 0.3 1 - 943 103 GLU CB C 28.63 0.3 1 - 944 103 GLU CG C 36.39 0.3 1 - 945 103 GLU N N 120.83 0.3 1 - 946 104 VAL H H 7.05 0.03 1 - 947 104 VAL HA H 4.53 0.03 1 - 948 104 VAL HB H 1.84 0.03 1 - 949 104 VAL HG1 H 0.58 0.03 2 - 950 104 VAL HG2 H 1.02 0.03 2 - 951 104 VAL CA C 61.19 0.3 1 - 952 104 VAL CB C 34.72 0.3 1 - 953 104 VAL CG1 C 21.04 0.3 1 - 954 104 VAL CG2 C 22.19 0.3 1 - 955 104 VAL N N 121.71 0.3 1 - 956 105 ALA H H 8.77 0.03 1 - 957 105 ALA HA H 4.29 0.03 1 - 958 105 ALA HB H 0.93 0.03 1 - 959 105 ALA CA C 49.46 0.3 1 - 960 105 ALA CB C 22.62 0.3 1 - 961 105 ALA N N 129.32 0.3 1 - 962 106 TYR H H 8.13 0.03 1 - 963 106 TYR HA H 4.29 0.03 1 - 964 106 TYR HB2 H 2.58 0.03 2 - 965 106 TYR HB3 H 3.05 0.03 2 - 966 106 TYR CA C 56.96 0.3 1 - 967 106 TYR CB C 41.47 0.3 1 - 968 106 TYR N N 116.27 0.3 1 - 969 107 GLY H H 8.84 0.03 1 - 970 107 GLY HA2 H 3.77 0.03 2 - 971 107 GLY HA3 H 4.28 0.03 2 - 972 107 GLY CA C 44.42 0.3 1 - 973 107 GLY N N 110.32 0.3 1 - 974 108 ALA H H 7.85 0.03 1 - 975 108 ALA HA H 4.17 0.03 1 - 976 108 ALA HB H 1.31 0.03 1 - 977 108 ALA CA C 53.81 0.3 1 - 978 108 ALA CB C 19.94 0.3 1 - 979 108 ALA N N 126.15 0.3 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr17160.str.corr b/train_model/shifts/bmr17160.str.corr deleted file mode 100644 index e5e2714..0000000 --- a/train_model/shifts/bmr17160.str.corr +++ /dev/null @@ -1,2600 +0,0 @@ -data_17160 - -#Corrected using PDB structure: 2BEMC -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 56 F HA 6.16 5.22 -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 22 C CB 46.31 36.49 -# -#After reference correction, the following residues still -#have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 1 H C 179.58 171.90 -# 38 F C 180.58 173.41 -# 75 G C 178.98 170.00 -#105 Q C 178.48 173.48 -#170 K C 182.28 176.52 -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -# 40 Q N 128.01 117.73 -# 58 E N 129.11 118.34 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -# 58 E H 11.45 8.57 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#0.01 0.02 0.11 0.18 -0.99 0.05 -# -#bmr17160.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr17160.str file): -#HA CA CB CO N HN -#N/A +0.07 +0.07 +0.18 -0.99 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.02 +/-0.13 +/-0.13 +/-0.14 +/-0.29 +/-0.05 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.902 0.965 0.994 0.577 0.871 0.688 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.142 0.826 0.817 0.921 1.781 0.337 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -1H, 13C, 15N resonance assignment of the chitin-binding protein CBP21 from Serratia marcescens -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Vaaje-Kolstad Gustav . . - 2 Eijsink Vincent 'G. H.' . - 3 Aachmann Finn L. . - - stop_ - - _BMRB_accession_number 17160 - _BMRB_flat_file_name bmr17160.str - _Entry_type new - _Submission_date 2010-08-31 - _Accession_date 2010-08-31 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details 'chitin-binding protein CBP21' - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - "1H chemical shifts" 872 - "13C chemical shifts" 652 - "15N chemical shifts" 179 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2010-11-09 original author . - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title '(1)H, (13)C, (15)N resonance assignment of the chitin-binding protein CBP21 from Serratia marcescens.' - _Citation_status published - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID 21052875 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Aachmann Finn L. . - 2 Eijsink Vincent G.H. . - 3 Vaaje-Kolstad Gustav . . - - stop_ - - _Journal_abbreviation 'Biomol. NMR Assignments' - _Journal_name_full 'Biomolecular NMR assignments' - _Journal_volume . - _Journal_issue . - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first . - _Page_last . - _Year 2010 - _Details . - - loop_ - _Keyword - - Chitin - 'Chitin-binding protein (CBP)' - 'carbohydrate-binding module (CBM)' - CBM33 - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name CBP21 - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - CBP21 $CBP21 - - stop_ - - _System_molecular_weight 18794 - _System_physical_state native - _System_oligomer_state ? - _System_paramagnetic no - _System_thiol_state . - - loop_ - _Biological_function - - 'Chitin-Binding protein' - - stop_ - - _Database_query_date . - _Details . - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_CBP21 - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common CBP21 - _Molecular_mass 18794 - _Mol_thiol_state 'all disulfide bound' - _Details 'CAZy database: CBM33. Carbohydrate-Binding Module Family 33.' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 170 - _Mol_residue_sequence -; -HGYVESPASRAYQCKLQLNT -QCGSVQYEPQSVEGLKGFPQ -AGPADGHIASADKSTFFELD -QQTPTRWNKLNLKTGPNSFT -WKLTARHSTTSWRYFITKPN -WDASQPLTRASFDLTPFCQF -NDGGAIPAAQVTHQCNIPAD -RSGSHVILAVWDIADTANAF -YQAIDVNLSK -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 HIS 2 GLY 3 TYR 4 VAL 5 GLU - 6 SER 7 PRO 8 ALA 9 SER 10 ARG - 11 ALA 12 TYR 13 GLN 14 CYS 15 LYS - 16 LEU 17 GLN 18 LEU 19 ASN 20 THR - 21 GLN 22 CYS 23 GLY 24 SER 25 VAL - 26 GLN 27 TYR 28 GLU 29 PRO 30 GLN - 31 SER 32 VAL 33 GLU 34 GLY 35 LEU - 36 LYS 37 GLY 38 PHE 39 PRO 40 GLN - 41 ALA 42 GLY 43 PRO 44 ALA 45 ASP - 46 GLY 47 HIS 48 ILE 49 ALA 50 SER - 51 ALA 52 ASP 53 LYS 54 SER 55 THR - 56 PHE 57 PHE 58 GLU 59 LEU 60 ASP - 61 GLN 62 GLN 63 THR 64 PRO 65 THR - 66 ARG 67 TRP 68 ASN 69 LYS 70 LEU - 71 ASN 72 LEU 73 LYS 74 THR 75 GLY - 76 PRO 77 ASN 78 SER 79 PHE 80 THR - 81 TRP 82 LYS 83 LEU 84 THR 85 ALA - 86 ARG 87 HIS 88 SER 89 THR 90 THR - 91 SER 92 TRP 93 ARG 94 TYR 95 PHE - 96 ILE 97 THR 98 LYS 99 PRO 100 ASN - 101 TRP 102 ASP 103 ALA 104 SER 105 GLN - 106 PRO 107 LEU 108 THR 109 ARG 110 ALA - 111 SER 112 PHE 113 ASP 114 LEU 115 THR - 116 PRO 117 PHE 118 CYS 119 GLN 120 PHE - 121 ASN 122 ASP 123 GLY 124 GLY 125 ALA - 126 ILE 127 PRO 128 ALA 129 ALA 130 GLN - 131 VAL 132 THR 133 HIS 134 GLN 135 CYS - 136 ASN 137 ILE 138 PRO 139 ALA 140 ASP - 141 ARG 142 SER 143 GLY 144 SER 145 HIS - 146 VAL 147 ILE 148 LEU 149 ALA 150 VAL - 151 TRP 152 ASP 153 ILE 154 ALA 155 ASP - 156 THR 157 ALA 158 ASN 159 ALA 160 PHE - 161 TYR 162 GLN 163 ALA 164 ILE 165 ASP - 166 VAL 167 ASN 168 LEU 169 SER 170 LYS - - stop_ - - _Sequence_homology_query_date . - _Sequence_homology_query_revised_last_date . - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - GB AY665558 . . . . . . - - stop_ - -save_ - - - ######################################## - # Molecular bond linkage definitions # - ######################################## - -save_crosslink_bonds - _Saveframe_category crosslink_bonds - - - loop_ - _Bond_order - _Bond_type - _Atom_one_mol_system_component_name - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_atom_name - _Atom_two_mol_system_component_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_atom_name - - single disulfide CBP21 14 CYS SG CBP21 22 CYS SG - single disulfide CBP21 118 CYS SG CBP21 135 CYS SG - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - _Strain - _Gene_mnemonic - _Details - - $CBP21 'Serratia marcescens' 615 Bacteria . Serratia marcescens BJL200 cbp 'EMBL-Bank: AB015998.1' - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Variant - _Vector_name - _Details - - $CBP21 'recombinant technology' . Escherichia coli BL21 DE3 pRSETB_cbp21 'pRSETB expression vector with cbp21 gene' - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_label_H2O - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Concentration_min_value - _Concentration_max_value - _Isotopic_labeling - - $CBP21 . mM 1.0 1.6 '[U-98% 13C; U-98% 15N]' - 'sodium phosphate' 20 mM . . 'natural abundance' - 'sodium chloride' 10 mM . . 'natural abundance' - H2O 90 % . . 'natural abundance' - D2O 10 % . . 'natural abundance' - - stop_ - -save_ - - -save_label_D2O - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Concentration_min_value - _Concentration_max_value - _Isotopic_labeling - - $CBP21 . mM 1.2 1.4 '[U-98% 13C; U-98% 15N]' - 'sodium phosphate' 20 mM . . 'natural abundance' - 'sodium chloride' 10 mM . . 'natural abundance' - D2O 100 % . . 'natural abundance' - - stop_ - -save_ - - -save_non_D2O - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Concentration_min_value - _Concentration_max_value - _Isotopic_labeling - - $CBP21 . mM 1.2 1.4 'natural abundance' - 'sodium phosphate' 20 mM . . 'natural abundance' - 'sodium chloride' 10 mM . . 'natural abundance' - D2O 100 % . . 'natural abundance' - - stop_ - -save_ - - -save_non_H2O - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Concentration_min_value - _Concentration_max_value - _Isotopic_labeling - - $CBP21 . mM 1.2 1.4 'natural abundance' - 'sodium phosphate' 20 mM . . 'natural abundance' - 'sodium chloride' 10 mM . . 'natural abundance' - H2O 90 % . . 'natural abundance' - D2O 10 % . . 'natural abundance' - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_xwinnmr - _Saveframe_category software - - _Name xwinnmr - _Version 3.5 - - loop_ - _Vendor - _Address - _Electronic_address - - 'Bruker Biospin' . . - - stop_ - - loop_ - _Task - - collection - - stop_ - - _Details . - -save_ - - -save_CARA - _Saveframe_category software - - _Name CARA - _Version 1.5.1/1.8.4 - - loop_ - _Vendor - _Address - _Electronic_address - - CARA . . - - stop_ - - loop_ - _Task - - 'chemical shift assignment' - 'data analysis' - - stop_ - - _Details . - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 600 - _Details . - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_2D_1H-15N_HSQC_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $label_H2O - -save_ - - -save_2D_1H-13C_HSQC_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-13C HSQC' - _Sample_label $label_D2O - -save_ - - -save_2D_1H-1H_TOCSY_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-1H TOCSY' - _Sample_label $non_D2O - -save_ - - -save_2D_1H-1H_TOCSY_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-1H TOCSY' - _Sample_label $non_H2O - -save_ - - -save_2D_1H-1H_COSY_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-1H COSY' - _Sample_label $non_D2O - -save_ - - -save_2D_1H-1H_COSY_6 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-1H COSY' - _Sample_label $non_H2O - -save_ - - -save_2D_1H-1H_NOESY_7 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-1H NOESY' - _Sample_label $non_D2O - -save_ - - -save_2D_1H-1H_NOESY_8 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-1H NOESY' - _Sample_label $non_H2O - -save_ - - -save_3D_CBCA(CO)NH_9 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D CBCA(CO)NH' - _Sample_label $label_H2O - -save_ - - -save_3D_HNCO_10 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCO' - _Sample_label $label_H2O - -save_ - - -save_3D_HNCA_11 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCA' - _Sample_label $label_H2O - -save_ - - -save_3D_HNCACB_12 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCACB' - _Sample_label $label_H2O - -save_ - - -save_3D_HN(CO)CA_13 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HN(CO)CA' - _Sample_label $label_H2O - -save_ - - -save_3D_HCCH-TOCSY_14 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HCCH-TOCSY' - _Sample_label $label_D2O - -save_ - - -save_3D_HCCH-COSY_15 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HCCH-COSY' - _Sample_label $label_D2O - -save_ - - -save_3D_HBHANH_16 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HBHANH' - _Sample_label $label_H2O - -save_ - - -save_3D_HN(CA)CO_17 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HN(CA)CO' - _Sample_label $label_H2O - -save_ - - -save_3D_1H-15N_NOESY_18 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 1H-15N NOESY' - _Sample_label $label_H2O - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 298 0.1 K - pH 5.5 0.1 pH - pressure 1 . atm - 'ionic strength' 0.06 0.01 M - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 - DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 - DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# The values other than 1 are used for those atoms with different # -# chemical shifts that cannot be assigned to stereospecific atoms # -# or to specific residues or chains. # -# # -# Index Value Definition # -# # -# 1 Unique (including isolated methyl protons, # -# geminal atoms, and geminal methyl # -# groups with identical chemical shifts) # -# (e.g. ILE HD11, HD12, HD13 protons) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups (e.g. ASP HB2 and HB3 # -# protons, LEU CD1 and CD2 carbons, or # -# LEU HD11, HD12, HD13 and HD21, HD22, # -# HD23 methyl protons) # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. TYR HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. LYS HG and # -# HD protons or TRP HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # -# 6 Intermolecular ambiguities (e.g. ASP 31 CA # -# in monomer 1 and ASP 31 CA in monomer 2 # -# of an asymmetrical homodimer, duplex # -# DNA assignments, or other assignments # -# that may apply to atoms in one or more # -# molecule in the molecular assembly) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Software_label - - $xwinnmr - - stop_ - - loop_ - _Experiment_label - - '2D 1H-15N HSQC' - '2D 1H-13C HSQC' - - stop_ - - loop_ - _Sample_label - - $label_H2O - $label_D2O - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name CBP21 - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 HIS HD2 H 6.92 0.02 1 - 2 1 HIS HE1 H 8.83 0.02 1 - 3 1 HIS C C 179.58 0.3 1 - 4 1 HIS CE1 C 136.77 0.3 1 - 5 2 GLY H H 8.00 0.02 1 - 6 2 GLY HA2 H 4.61 0.02 2 - 7 2 GLY HA3 H 4.48 0.02 2 - 8 2 GLY C C 169.88 0.3 1 - 9 2 GLY CA C 46.37 0.3 1 - 10 2 GLY N N 108.61 0.3 1 - 11 3 TYR H H 8.42 0.02 1 - 12 3 TYR HA H 4.67 0.02 1 - 13 3 TYR HB2 H 2.88 0.02 2 - 14 3 TYR HB3 H 2.85 0.02 2 - 15 3 TYR HD1 H 6.26 0.02 1 - 16 3 TYR HE1 H 5.89 0.02 1 - 17 3 TYR C C 172.68 0.3 1 - 18 3 TYR CA C 55.27 0.3 1 - 19 3 TYR CB C 40.27 0.3 1 - 20 3 TYR N N 113.81 0.3 1 - 21 4 VAL H H 7.45 0.02 1 - 22 4 VAL HA H 3.53 0.02 1 - 23 4 VAL HB H 1.63 0.02 1 - 24 4 VAL HG1 H 0.72 0.02 1 - 25 4 VAL HG2 H -0.66 0.02 1 - 26 4 VAL C C 173.58 0.3 1 - 27 4 VAL CA C 63.17 0.3 1 - 28 4 VAL CB C 30.67 0.3 1 - 29 4 VAL CG1 C 21.67 0.3 1 - 30 4 VAL CG2 C 19.47 0.3 1 - 31 4 VAL N N 119.11 0.3 1 - 32 5 GLU H H 8.57 0.02 1 - 33 5 GLU HA H 4.22 0.02 1 - 34 5 GLU HB2 H 1.67 0.02 2 - 35 5 GLU HB3 H 1.65 0.02 2 - 36 5 GLU HG2 H 2.07 0.02 1 - 37 5 GLU C C 175.98 0.3 1 - 38 5 GLU CA C 56.27 0.3 1 - 39 5 GLU CB C 32.57 0.3 1 - 40 5 GLU CG C 36.47 0.3 1 - 41 5 GLU N N 130.51 0.3 1 - 42 6 SER H H 7.08 0.02 1 - 43 6 SER HA H 4.78 0.02 1 - 44 6 SER HB2 H 3.64 0.02 2 - 45 6 SER HB3 H 3.62 0.02 2 - 46 6 SER C C 171.78 0.3 1 - 47 6 SER CA C 54.57 0.3 1 - 48 6 SER CB C 64.87 0.3 1 - 49 6 SER N N 110.61 0.3 1 - 50 7 PRO HA H 4.54 0.02 1 - 51 7 PRO HB2 H 2.27 0.02 2 - 52 7 PRO HB3 H 1.84 0.02 2 - 53 7 PRO HD2 H 3.49 0.02 2 - 54 7 PRO HD3 H 2.64 0.02 2 - 55 7 PRO HG2 H 1.78 0.02 2 - 56 7 PRO HG3 H 1.61 0.02 2 - 57 7 PRO C C 174.28 0.3 1 - 58 7 PRO CA C 62.17 0.3 1 - 59 7 PRO CB C 33.07 0.3 1 - 60 7 PRO CD C 51.07 0.3 1 - 61 7 PRO CG C 25.27 0.3 1 - 62 8 ALA H H 8.09 0.02 1 - 63 8 ALA HA H 4.16 0.02 1 - 64 8 ALA HB H 1.45 0.02 1 - 65 8 ALA C C 178.78 0.3 1 - 66 8 ALA CA C 53.57 0.3 1 - 67 8 ALA CB C 19.17 0.3 1 - 68 8 ALA N N 123.71 0.3 1 - 69 9 SER H H 8.59 0.02 1 - 70 9 SER HA H 4.34 0.02 1 - 71 9 SER HB2 H 4.33 0.02 2 - 72 9 SER HB3 H 4.26 0.02 2 - 73 9 SER C C 172.88 0.3 1 - 74 9 SER CA C 57.27 0.3 1 - 75 9 SER CB C 66.37 0.3 1 - 76 9 SER N N 119.61 0.3 1 - 77 10 ARG H H 9.17 0.02 1 - 78 10 ARG HA H 3.74 0.02 1 - 79 10 ARG HB2 H 2.02 0.02 2 - 80 10 ARG HB3 H 1.48 0.02 2 - 81 10 ARG HD2 H 2.85 0.02 1 - 82 10 ARG HG2 H 0.66 0.02 1 - 83 10 ARG C C 179.28 0.3 1 - 84 10 ARG CA C 59.87 0.3 1 - 85 10 ARG CB C 32.07 0.3 1 - 86 10 ARG CD C 42.57 0.3 1 - 87 10 ARG CG C 23.77 0.3 1 - 88 10 ARG N N 124.91 0.3 1 - 89 11 ALA H H 9.44 0.02 1 - 90 11 ALA HA H 3.74 0.02 1 - 91 11 ALA HB H 1.36 0.02 1 - 92 11 ALA C C 179.58 0.3 1 - 93 11 ALA CA C 55.07 0.3 1 - 94 11 ALA CB C 18.87 0.3 1 - 95 11 ALA N N 119.01 0.3 1 - 96 12 TYR HA H 4.19 0.02 1 - 97 12 TYR HB2 H 3.13 0.02 2 - 98 12 TYR HB3 H 2.76 0.02 2 - 99 12 TYR HD1 H 6.91 0.02 1 - 100 12 TYR HE1 H 6.70 0.02 1 - 101 12 TYR C C 178.08 0.3 1 - 102 12 TYR CA C 59.17 0.3 1 - 103 12 TYR CB C 38.37 0.3 1 - 104 13 GLN H H 9.65 0.02 1 - 105 13 GLN HA H 3.72 0.02 1 - 106 13 GLN HB2 H 2.23 0.02 2 - 107 13 GLN HB3 H 1.72 0.02 2 - 108 13 GLN HE21 H 7.54 0.02 1 - 109 13 GLN HE22 H 6.86 0.02 1 - 110 13 GLN HG2 H 2.71 0.02 2 - 111 13 GLN HG3 H 2.28 0.02 2 - 112 13 GLN C C 180.48 0.3 1 - 113 13 GLN CA C 61.17 0.3 1 - 114 13 GLN CB C 30.17 0.3 1 - 115 13 GLN CG C 36.77 0.3 1 - 116 13 GLN N N 117.71 0.3 1 - 117 13 GLN NE2 N 113.10 0.3 1 - 118 14 CYS H H 7.97 0.02 1 - 119 14 CYS HA H 4.57 0.02 1 - 120 14 CYS HB2 H 4.04 0.02 2 - 121 14 CYS HB3 H 2.42 0.02 2 - 122 14 CYS C C 177.38 0.3 1 - 123 14 CYS CA C 59.47 0.3 1 - 124 14 CYS CB C 39.07 0.3 1 - 125 14 CYS N N 118.91 0.3 1 - 126 15 LYS H H 7.37 0.02 1 - 127 15 LYS HA H 4.40 0.02 1 - 128 15 LYS HB2 H 2.27 0.02 2 - 129 15 LYS HB3 H 1.90 0.02 2 - 130 15 LYS HD2 H 1.65 0.02 1 - 131 15 LYS HE2 H 3.10 0.02 1 - 132 15 LYS HG2 H 1.42 0.02 1 - 133 15 LYS C C 178.78 0.3 1 - 134 15 LYS CA C 60.27 0.3 1 - 135 15 LYS CB C 31.67 0.3 1 - 136 15 LYS CD C 24.87 0.3 1 - 137 15 LYS CE C 42.07 0.3 1 - 138 15 LYS CG C 25.90 0.3 1 - 139 15 LYS N N 125.31 0.3 1 - 140 16 LEU H H 7.95 0.02 1 - 141 16 LEU HA H 4.05 0.02 1 - 142 16 LEU HB2 H 1.53 0.02 2 - 143 16 LEU HB3 H 1.51 0.02 2 - 144 16 LEU HD1 H 0.69 0.02 1 - 145 16 LEU HD2 H 0.35 0.02 1 - 146 16 LEU HG H 0.95 0.02 1 - 147 16 LEU C C 175.68 0.3 1 - 148 16 LEU CA C 55.37 0.3 1 - 149 16 LEU CB C 43.17 0.3 1 - 150 16 LEU CD1 C 20.97 0.3 1 - 151 16 LEU CD2 C 25.07 0.3 1 - 152 16 LEU CG C 25.47 0.3 1 - 153 16 LEU N N 116.61 0.3 1 - 154 17 GLN H H 7.52 0.02 1 - 155 17 GLN HA H 3.95 0.02 1 - 156 17 GLN HB2 H 2.48 0.02 2 - 157 17 GLN HB3 H 2.32 0.02 2 - 158 17 GLN HE21 H 7.36 0.02 1 - 159 17 GLN HE22 H 6.84 0.02 1 - 160 17 GLN HG2 H 2.24 0.02 1 - 161 17 GLN C C 174.88 0.3 1 - 162 17 GLN CA C 57.57 0.3 1 - 163 17 GLN CB C 25.37 0.3 1 - 164 17 GLN CG C 34.27 0.3 1 - 165 17 GLN N N 109.71 0.3 1 - 166 17 GLN NE2 N 112.90 0.3 1 - 167 18 LEU H H 7.96 0.02 1 - 168 18 LEU HA H 4.27 0.02 1 - 169 18 LEU HB2 H 1.65 0.02 2 - 170 18 LEU HB3 H 1.59 0.02 2 - 171 18 LEU HD1 H 0.79 0.02 1 - 172 18 LEU HD2 H 0.81 0.02 1 - 173 18 LEU HG H 1.48 0.02 1 - 174 18 LEU C C 178.78 0.3 1 - 175 18 LEU CA C 56.27 0.3 1 - 176 18 LEU CB C 43.27 0.3 1 - 177 18 LEU CD1 C 25.27 0.3 1 - 178 18 LEU CD2 C 22.37 0.3 1 - 179 18 LEU CG C 27.07 0.3 1 - 180 18 LEU N N 118.01 0.3 1 - 181 19 ASN H H 6.75 0.02 1 - 182 19 ASN HA H 5.41 0.02 1 - 183 19 ASN HB2 H 2.77 0.02 2 - 184 19 ASN HB3 H 2.40 0.02 2 - 185 19 ASN HD21 H 7.39 0.02 1 - 186 19 ASN HD22 H 6.74 0.02 1 - 187 19 ASN C C 174.98 0.3 1 - 188 19 ASN CA C 51.07 0.3 1 - 189 19 ASN CB C 42.97 0.3 1 - 190 19 ASN N N 112.41 0.3 1 - 191 19 ASN ND2 N 113.10 0.3 1 - 192 20 THR H H 8.75 0.02 1 - 193 20 THR HA H 4.57 0.02 1 - 194 20 THR HB H 4.31 0.02 1 - 195 20 THR HG2 H 1.09 0.02 1 - 196 20 THR C C 173.28 0.3 1 - 197 20 THR CA C 59.67 0.3 1 - 198 20 THR CB C 71.47 0.3 1 - 199 20 THR CG2 C 21.47 0.3 1 - 200 20 THR N N 110.11 0.3 1 - 201 21 GLN H H 9.10 0.02 1 - 202 21 GLN HA H 3.98 0.02 1 - 203 21 GLN HB2 H 2.17 0.02 2 - 204 21 GLN HB3 H 2.02 0.02 2 - 205 21 GLN HE21 H 7.46 0.02 1 - 206 21 GLN HE22 H 6.91 0.02 1 - 207 21 GLN HG2 H 2.31 0.02 1 - 208 21 GLN C C 175.98 0.3 1 - 209 21 GLN CA C 56.27 0.3 1 - 210 21 GLN CB C 26.07 0.3 1 - 211 21 GLN CG C 34.17 0.3 1 - 212 21 GLN N N 116.01 0.3 1 - 213 21 GLN NE2 N 113.50 0.3 1 - 214 22 CYS H H 9.15 0.02 1 - 215 22 CYS HA H 4.44 0.02 1 - 216 22 CYS HB2 H 3.66 0.02 2 - 217 22 CYS HB3 H 3.02 0.02 2 - 218 22 CYS C C 173.98 0.3 1 - 219 22 CYS CA C 57.77 0.3 1 - 220 22 CYS CB C 46.27 0.3 1 - 221 22 CYS N N 112.31 0.3 1 - 222 23 GLY H H 8.38 0.02 1 - 223 23 GLY HA2 H 4.29 0.02 2 - 224 23 GLY HA3 H 3.75 0.02 2 - 225 23 GLY C C 175.88 0.3 1 - 226 23 GLY CA C 44.87 0.3 1 - 227 23 GLY N N 105.51 0.3 1 - 228 24 SER H H 9.39 0.02 1 - 229 24 SER HA H 4.32 0.02 1 - 230 24 SER HB2 H 4.24 0.02 1 - 231 24 SER C C 176.98 0.3 1 - 232 24 SER CA C 62.57 0.3 1 - 233 24 SER CB C 63.17 0.3 1 - 234 24 SER N N 120.31 0.3 1 - 235 25 VAL H H 9.75 0.02 1 - 236 25 VAL HA H 3.33 0.02 1 - 237 25 VAL HB H 1.66 0.02 1 - 238 25 VAL HG1 H 0.67 0.02 1 - 239 25 VAL HG2 H 0.27 0.02 1 - 240 25 VAL C C 175.88 0.3 1 - 241 25 VAL CA C 64.17 0.3 1 - 242 25 VAL CB C 29.87 0.3 1 - 243 25 VAL CG1 C 20.17 0.3 1 - 244 25 VAL CG2 C 22.97 0.3 1 - 245 25 VAL N N 124.61 0.3 1 - 246 26 GLN H H 7.49 0.02 1 - 247 26 GLN HA H 3.52 0.02 1 - 248 26 GLN HB2 H 1.88 0.02 2 - 249 26 GLN HB3 H 1.31 0.02 2 - 250 26 GLN HE21 H 7.20 0.02 1 - 251 26 GLN HG2 H 1.75 0.02 2 - 252 26 GLN HG3 H 1.04 0.02 2 - 253 26 GLN C C 174.48 0.3 1 - 254 26 GLN CA C 57.97 0.3 1 - 255 26 GLN CB C 28.77 0.3 1 - 256 26 GLN CG C 32.17 0.3 1 - 257 26 GLN N N 116.81 0.3 1 - 258 26 GLN NE2 N 111.60 0.3 1 - 259 27 TYR H H 7.27 0.02 1 - 260 27 TYR HA H 4.71 0.02 1 - 261 27 TYR HB2 H 3.53 0.02 2 - 262 27 TYR HB3 H 2.92 0.02 2 - 263 27 TYR HD1 H 6.84 0.02 1 - 264 27 TYR C C 176.88 0.3 1 - 265 27 TYR CA C 57.27 0.3 1 - 266 27 TYR CB C 38.67 0.3 1 - 267 27 TYR N N 113.51 0.3 1 - 268 28 GLU H H 7.68 0.02 1 - 269 28 GLU HA H 4.96 0.02 1 - 270 28 GLU HB2 H 2.28 0.02 2 - 271 28 GLU HB3 H 2.07 0.02 2 - 272 28 GLU HG2 H 2.59 0.02 2 - 273 28 GLU HG3 H 2.57 0.02 2 - 274 28 GLU C C 175.88 0.3 1 - 275 28 GLU CA C 53.97 0.3 1 - 276 28 GLU CB C 30.17 0.3 1 - 277 28 GLU CG C 35.67 0.3 1 - 278 28 GLU N N 116.81 0.3 1 - 279 29 PRO HA H 4.10 0.02 1 - 280 29 PRO HB2 H 1.85 0.02 2 - 281 29 PRO HB3 H 1.32 0.02 2 - 282 29 PRO HD2 H 3.08 0.02 2 - 283 29 PRO HD3 H 3.00 0.02 2 - 284 29 PRO HG2 H 1.38 0.02 1 - 285 29 PRO C C 175.88 0.3 1 - 286 29 PRO CA C 64.47 0.3 1 - 287 29 PRO CB C 29.77 0.3 1 - 288 29 PRO CD C 44.37 0.3 1 - 289 29 PRO CG C 29.17 0.3 1 - 290 30 GLN H H 9.63 0.02 1 - 291 30 GLN HA H 4.67 0.02 1 - 292 30 GLN HB2 H 1.78 0.02 2 - 293 30 GLN HB3 H 0.94 0.02 2 - 294 30 GLN HE21 H 7.15 0.02 1 - 295 30 GLN HE22 H 5.56 0.02 1 - 296 30 GLN HG2 H 1.49 0.02 2 - 297 30 GLN HG3 H 1.67 0.02 2 - 298 30 GLN C C 176.38 0.3 1 - 299 30 GLN CA C 56.27 0.3 1 - 300 30 GLN CB C 27.27 0.3 1 - 301 30 GLN CG C 42.87 0.3 1 - 302 30 GLN N N 116.81 0.3 1 - 303 30 GLN NE2 N 108.60 0.3 1 - 304 31 SER H H 7.82 0.02 1 - 305 31 SER HA H 5.23 0.02 1 - 306 31 SER HB2 H 4.17 0.02 1 - 307 31 SER C C 175.28 0.3 1 - 308 31 SER CA C 57.37 0.3 1 - 309 31 SER CB C 62.87 0.3 1 - 310 31 SER N N 117.11 0.3 1 - 311 32 VAL H H 9.20 0.02 1 - 312 32 VAL HA H 4.18 0.02 1 - 313 32 VAL HB H 2.99 0.02 1 - 314 32 VAL HG1 H 1.31 0.02 1 - 315 32 VAL HG2 H 0.86 0.02 1 - 316 32 VAL C C 172.88 0.3 1 - 317 32 VAL CA C 63.47 0.3 1 - 318 32 VAL CB C 28.17 0.3 1 - 319 32 VAL CG1 C 24.57 0.3 1 - 320 32 VAL CG2 C 20.27 0.3 1 - 321 32 VAL N N 126.91 0.3 1 - 322 33 GLU H H 7.47 0.02 1 - 323 33 GLU HA H 4.40 0.02 1 - 324 33 GLU HB2 H 1.58 0.02 2 - 325 33 GLU HB3 H 1.31 0.02 2 - 326 33 GLU C C 174.98 0.3 1 - 327 33 GLU CA C 54.07 0.3 1 - 328 33 GLU CB C 33.47 0.3 1 - 329 33 GLU N N 128.81 0.3 1 - 330 34 GLY H H 8.91 0.02 1 - 331 34 GLY HA2 H 4.64 0.02 2 - 332 34 GLY HA3 H 3.86 0.02 2 - 333 34 GLY C C 172.28 0.3 1 - 334 34 GLY CA C 44.57 0.3 1 - 335 34 GLY N N 112.91 0.3 1 - 336 35 LEU HA H 4.65 0.02 1 - 337 35 LEU HB2 H 1.67 0.02 2 - 338 35 LEU HB3 H 1.47 0.02 2 - 339 35 LEU HD1 H 0.95 0.02 1 - 340 35 LEU HG H 1.77 0.02 1 - 341 35 LEU C C 178.38 0.3 1 - 342 35 LEU CA C 55.87 0.3 1 - 343 35 LEU CB C 43.17 0.3 1 - 344 35 LEU CD1 C 25.27 0.3 1 - 345 35 LEU CG C 27.77 0.3 1 - 346 36 LYS H H 8.33 0.02 1 - 347 36 LYS HA H 4.55 0.02 1 - 348 36 LYS HB2 H 1.86 0.02 2 - 349 36 LYS HB3 H 1.46 0.02 2 - 350 36 LYS HD2 H 0.95 0.02 1 - 351 36 LYS HE2 H 2.77 0.02 2 - 352 36 LYS HE3 H 2.86 0.02 2 - 353 36 LYS HG2 H 1.16 0.02 2 - 354 36 LYS HG3 H 1.00 0.02 2 - 355 36 LYS C C 173.88 0.3 1 - 356 36 LYS CA C 55.17 0.3 1 - 357 36 LYS CB C 32.27 0.3 1 - 358 36 LYS CD C 24.17 0.3 1 - 359 36 LYS CE C 41.87 0.3 1 - 360 36 LYS CG C 23.17 0.3 1 - 361 36 LYS N N 120.31 0.3 1 - 362 37 GLY H H 8.19 0.02 1 - 363 37 GLY HA2 H 4.20 0.02 2 - 364 37 GLY HA3 H 3.65 0.02 2 - 365 37 GLY C C 175.58 0.3 1 - 366 37 GLY CA C 44.57 0.3 1 - 367 37 GLY N N 106.21 0.3 1 - 368 38 PHE H H 8.35 0.02 1 - 369 38 PHE HA H 4.80 0.02 1 - 370 38 PHE HB2 H 3.51 0.02 2 - 371 38 PHE HB3 H 3.05 0.02 2 - 372 38 PHE C C 180.58 0.3 1 - 373 38 PHE CA C 56.27 0.3 1 - 374 38 PHE CB C 41.47 0.3 1 - 375 38 PHE N N 124.31 0.3 1 - 376 39 PRO HA H 3.27 0.02 1 - 377 39 PRO HB2 H 1.67 0.02 2 - 378 39 PRO HB3 H 0.62 0.02 2 - 379 39 PRO HD2 H 3.90 0.02 1 - 380 39 PRO HG2 H 2.04 0.02 1 - 381 39 PRO C C 176.08 0.3 1 - 382 39 PRO CA C 63.27 0.3 1 - 383 39 PRO CB C 34.47 0.3 1 - 384 39 PRO CD C 50.17 0.3 1 - 385 39 PRO CG C 27.27 0.3 1 - 386 40 GLN H H 8.76 0.02 1 - 387 40 GLN HA H 3.90 0.02 1 - 388 40 GLN HB2 H 2.16 0.02 2 - 389 40 GLN HB3 H 2.03 0.02 2 - 390 40 GLN HE21 H 7.51 0.02 1 - 391 40 GLN HE22 H 6.81 0.02 1 - 392 40 GLN HG2 H 2.39 0.02 2 - 393 40 GLN HG3 H 2.54 0.02 2 - 394 40 GLN C C 175.68 0.3 1 - 395 40 GLN CA C 60.37 0.3 1 - 396 40 GLN CB C 27.37 0.3 1 - 397 40 GLN CG C 33.97 0.3 1 - 398 40 GLN N N 128.01 0.3 1 - 399 40 GLN NE2 N 111.90 0.3 1 - 400 41 ALA H H 8.21 0.02 1 - 401 41 ALA HA H 4.49 0.02 1 - 402 41 ALA HB H 1.41 0.02 1 - 403 41 ALA C C 176.08 0.3 1 - 404 41 ALA CA C 49.87 0.3 1 - 405 41 ALA CB C 19.67 0.3 1 - 406 41 ALA N N 123.81 0.3 1 - 407 42 GLY H H 8.20 0.02 1 - 408 42 GLY HA2 H 4.23 0.02 2 - 409 42 GLY HA3 H 3.46 0.02 2 - 410 42 GLY C C 171.48 0.3 1 - 411 42 GLY CA C 44.27 0.3 1 - 412 42 GLY N N 107.31 0.3 1 - 413 43 PRO HA H 4.25 0.02 1 - 414 43 PRO HB2 H 1.97 0.02 2 - 415 43 PRO HB3 H 1.54 0.02 2 - 416 43 PRO HD2 H 3.62 0.02 1 - 417 43 PRO HG2 H 0.79 0.02 2 - 418 43 PRO HG3 H 1.01 0.02 2 - 419 43 PRO C C 175.28 0.3 1 - 420 43 PRO CA C 62.87 0.3 1 - 421 43 PRO CB C 33.07 0.3 1 - 422 43 PRO CD C 50.37 0.3 1 - 423 43 PRO CG C 25.37 0.3 1 - 424 44 ALA H H 8.30 0.02 1 - 425 44 ALA HA H 4.06 0.02 1 - 426 44 ALA HB H 1.45 0.02 1 - 427 44 ALA C C 176.88 0.3 1 - 428 44 ALA CA C 52.07 0.3 1 - 429 44 ALA CB C 18.77 0.3 1 - 430 44 ALA N N 125.91 0.3 1 - 431 45 ASP H H 8.61 0.02 1 - 432 45 ASP HA H 4.40 0.02 1 - 433 45 ASP HB2 H 2.64 0.02 2 - 434 45 ASP HB3 H 2.55 0.02 2 - 435 45 ASP C C 176.18 0.3 1 - 436 45 ASP CA C 56.47 0.3 1 - 437 45 ASP CB C 40.57 0.3 1 - 438 45 ASP N N 119.51 0.3 1 - 439 46 GLY H H 8.31 0.02 1 - 440 46 GLY HA2 H 3.89 0.02 2 - 441 46 GLY HA3 H 3.32 0.02 2 - 442 46 GLY C C 172.68 0.3 1 - 443 46 GLY CA C 45.07 0.3 1 - 444 46 GLY N N 111.71 0.3 1 - 445 47 HIS H H 8.35 0.02 1 - 446 47 HIS HA H 5.29 0.02 1 - 447 47 HIS HB2 H 3.16 0.02 2 - 448 47 HIS HB3 H 2.56 0.02 2 - 449 47 HIS HD2 H 6.78 0.02 1 - 450 47 HIS HE1 H 7.69 0.02 1 - 451 47 HIS C C 173.18 0.3 1 - 452 47 HIS CA C 53.17 0.3 1 - 453 47 HIS CB C 29.07 0.3 1 - 454 47 HIS CE1 C 134.37 0.3 1 - 455 47 HIS N N 118.31 0.3 1 - 456 48 ILE H H 7.75 0.02 1 - 457 48 ILE HA H 3.26 0.02 1 - 458 48 ILE HB H 1.35 0.02 1 - 459 48 ILE HD1 H 0.88 0.02 1 - 460 48 ILE HG12 H 0.64 0.02 2 - 461 48 ILE HG13 H 0.62 0.02 2 - 462 48 ILE HG2 H 0.33 0.02 1 - 463 48 ILE C C 177.48 0.3 1 - 464 48 ILE CA C 64.37 0.3 1 - 465 48 ILE CB C 39.87 0.3 1 - 466 48 ILE CD1 C 13.27 0.3 1 - 467 48 ILE CG1 C 24.87 0.3 1 - 468 48 ILE CG2 C 18.17 0.3 1 - 469 48 ILE N N 118.51 0.3 1 - 470 49 ALA H H 8.26 0.02 1 - 471 49 ALA HA H 3.73 0.02 1 - 472 49 ALA HB H 1.26 0.02 1 - 473 49 ALA C C 177.28 0.3 1 - 474 49 ALA CA C 54.87 0.3 1 - 475 49 ALA CB C 19.07 0.3 1 - 476 49 ALA N N 118.81 0.3 1 - 477 50 SER H H 8.16 0.02 1 - 478 50 SER HA H 4.20 0.02 1 - 479 50 SER HB2 H 4.45 0.02 2 - 480 50 SER HB3 H 3.83 0.02 2 - 481 50 SER C C 175.58 0.3 1 - 482 50 SER CA C 59.27 0.3 1 - 483 50 SER CB C 65.27 0.3 1 - 484 50 SER N N 108.31 0.3 1 - 485 51 ALA H H 7.79 0.02 1 - 486 51 ALA HA H 3.14 0.02 1 - 487 51 ALA HB H 1.36 0.02 1 - 488 51 ALA C C 175.98 0.3 1 - 489 51 ALA CA C 52.97 0.3 1 - 490 51 ALA CB C 18.57 0.3 1 - 491 51 ALA N N 120.21 0.3 1 - 492 52 ASP HA H 4.52 0.02 1 - 493 52 ASP HB2 H 3.33 0.02 2 - 494 52 ASP HB3 H 2.32 0.02 2 - 495 52 ASP C C 175.18 0.3 1 - 496 52 ASP CA C 55.17 0.3 1 - 497 52 ASP CB C 41.77 0.3 1 - 498 53 LYS H H 7.66 0.02 1 - 499 53 LYS HA H 4.32 0.02 1 - 500 53 LYS HB3 H 1.82 0.02 1 - 501 53 LYS HD2 H 1.70 0.02 1 - 502 53 LYS HE2 H 3.01 0.02 1 - 503 53 LYS HG2 H 1.43 0.02 1 - 504 53 LYS C C 177.08 0.3 1 - 505 53 LYS CA C 55.67 0.3 1 - 506 53 LYS CB C 32.27 0.3 1 - 507 53 LYS CD C 29.47 0.3 1 - 508 53 LYS CE C 42.77 0.3 1 - 509 53 LYS CG C 25.07 0.3 1 - 510 53 LYS N N 121.31 0.3 1 - 511 54 SER H H 8.44 0.02 1 - 512 54 SER HA H 1.58 0.02 1 - 513 54 SER HB2 H 3.35 0.02 1 - 514 54 SER C C 176.98 0.3 1 - 515 54 SER CA C 60.07 0.3 1 - 516 54 SER CB C 61.77 0.3 1 - 517 54 SER N N 123.21 0.3 1 - 518 55 THR H H 7.20 0.02 1 - 519 55 THR HA H 4.18 0.02 1 - 520 55 THR HB H 4.06 0.02 1 - 521 55 THR HG2 H 1.16 0.02 1 - 522 55 THR C C 174.68 0.3 1 - 523 55 THR CA C 63.37 0.3 1 - 524 55 THR CB C 68.67 0.3 1 - 525 55 THR CG2 C 22.57 0.3 1 - 526 55 THR N N 112.21 0.3 1 - 527 56 PHE H H 8.32 0.02 1 - 528 56 PHE HA H 6.15 0.02 1 - 529 56 PHE HB2 H 3.82 0.02 2 - 530 56 PHE HB3 H 3.51 0.02 2 - 531 56 PHE HD1 H 7.37 0.02 1 - 532 56 PHE HE1 H 7.23 0.02 1 - 533 56 PHE HZ H 7.31 0.02 1 - 534 56 PHE C C 177.28 0.3 1 - 535 56 PHE CA C 53.07 0.3 1 - 536 56 PHE CB C 38.47 0.3 1 - 537 56 PHE N N 119.11 0.3 1 - 538 57 PHE H H 7.47 0.02 1 - 539 57 PHE HA H 5.13 0.02 1 - 540 57 PHE HB2 H 3.59 0.02 2 - 541 57 PHE HB3 H 3.43 0.02 2 - 542 57 PHE C C 178.98 0.3 1 - 543 57 PHE CA C 57.07 0.3 1 - 544 57 PHE CB C 36.77 0.3 1 - 545 57 PHE N N 118.21 0.3 1 - 546 58 GLU H H 11.40 0.02 1 - 547 58 GLU HA H 4.18 0.02 1 - 548 58 GLU HB2 H 2.30 0.02 2 - 549 58 GLU HB3 H 2.04 0.02 2 - 550 58 GLU HG2 H 2.48 0.02 2 - 551 58 GLU HG3 H 2.35 0.02 2 - 552 58 GLU C C 180.48 0.3 1 - 553 58 GLU CA C 63.17 0.3 1 - 554 58 GLU CB C 27.17 0.3 1 - 555 58 GLU CG C 37.87 0.3 1 - 556 58 GLU N N 129.11 0.3 1 - 557 59 LEU H H 8.43 0.02 1 - 558 59 LEU HA H 4.29 0.02 1 - 559 59 LEU HB2 H 1.86 0.02 2 - 560 59 LEU HB3 H 1.12 0.02 2 - 561 59 LEU HD1 H 0.53 0.02 1 - 562 59 LEU HG H 0.96 0.02 1 - 563 59 LEU C C 176.08 0.3 1 - 564 59 LEU CA C 56.37 0.3 1 - 565 59 LEU CB C 42.37 0.3 1 - 566 59 LEU CD1 C 22.47 0.3 1 - 567 59 LEU CG C 26.97 0.3 1 - 568 59 LEU N N 111.71 0.3 1 - 569 60 ASP H H 8.13 0.02 1 - 570 60 ASP HA H 4.81 0.02 1 - 571 60 ASP HB2 H 3.12 0.02 2 - 572 60 ASP HB3 H 2.86 0.02 2 - 573 60 ASP C C 179.88 0.3 1 - 574 60 ASP CA C 54.67 0.3 1 - 575 60 ASP CB C 42.07 0.3 1 - 576 60 ASP N N 113.01 0.3 1 - 577 61 GLN H H 7.75 0.02 1 - 578 61 GLN HA H 4.21 0.02 1 - 579 61 GLN HB2 H 2.26 0.02 2 - 580 61 GLN HB3 H 1.95 0.02 2 - 581 61 GLN HE21 H 7.75 0.02 1 - 582 61 GLN HG2 H 2.79 0.02 2 - 583 61 GLN HG3 H 2.50 0.02 2 - 584 61 GLN C C 176.98 0.3 1 - 585 61 GLN CA C 57.37 0.3 1 - 586 61 GLN CB C 28.37 0.3 1 - 587 61 GLN CG C 33.77 0.3 1 - 588 61 GLN N N 122.51 0.3 1 - 589 61 GLN NE2 N 111.60 0.3 1 - 590 62 GLN H H 9.26 0.02 1 - 591 62 GLN HA H 4.25 0.02 1 - 592 62 GLN HB2 H 2.15 0.02 2 - 593 62 GLN HB3 H 1.70 0.02 2 - 594 62 GLN HE21 H 7.33 0.02 1 - 595 62 GLN HG2 H 2.71 0.02 2 - 596 62 GLN HG3 H 2.48 0.02 2 - 597 62 GLN C C 172.08 0.3 1 - 598 62 GLN CA C 57.67 0.3 1 - 599 62 GLN CB C 30.97 0.3 1 - 600 62 GLN CG C 32.87 0.3 1 - 601 62 GLN N N 125.41 0.3 1 - 602 62 GLN NE2 N 111.60 0.3 1 - 603 63 THR H H 6.96 0.02 1 - 604 63 THR HA H 4.94 0.02 1 - 605 63 THR HB H 4.59 0.02 1 - 606 63 THR HG2 H 1.10 0.02 1 - 607 63 THR C C 173.78 0.3 1 - 608 63 THR CA C 59.17 0.3 1 - 609 63 THR CB C 68.97 0.3 1 - 610 63 THR CG2 C 21.27 0.3 1 - 611 63 THR N N 116.21 0.3 1 - 612 64 PRO HA H 4.28 0.02 1 - 613 64 PRO HB2 H 2.42 0.02 2 - 614 64 PRO HB3 H 1.89 0.02 2 - 615 64 PRO HD2 H 3.83 0.02 2 - 616 64 PRO HD3 H 3.68 0.02 2 - 617 64 PRO HG2 H 1.56 0.02 2 - 618 64 PRO HG3 H 2.09 0.02 2 - 619 64 PRO C C 177.68 0.3 1 - 620 64 PRO CA C 64.97 0.3 1 - 621 64 PRO CB C 32.37 0.3 1 - 622 64 PRO CD C 50.77 0.3 1 - 623 65 THR H H 7.42 0.02 1 - 624 65 THR HA H 4.50 0.02 1 - 625 65 THR HB H 4.43 0.02 1 - 626 65 THR HG2 H 1.06 0.02 1 - 627 65 THR C C 174.78 0.3 1 - 628 65 THR CA C 59.87 0.3 1 - 629 65 THR CB C 69.37 0.3 1 - 630 65 THR CG2 C 21.27 0.3 1 - 631 65 THR N N 102.11 0.3 1 - 632 66 ARG H H 6.97 0.02 1 - 633 66 ARG HA H 3.56 0.02 1 - 634 66 ARG HB2 H 1.92 0.02 2 - 635 66 ARG HB3 H 0.90 0.02 2 - 636 66 ARG HD2 H 2.65 0.02 2 - 637 66 ARG HD3 H 2.48 0.02 2 - 638 66 ARG HG2 H 1.44 0.02 1 - 639 66 ARG C C 175.28 0.3 1 - 640 66 ARG CA C 57.27 0.3 1 - 641 66 ARG CB C 30.47 0.3 1 - 642 66 ARG CD C 40.17 0.3 1 - 643 66 ARG CG C 29.27 0.3 1 - 644 66 ARG N N 123.31 0.3 1 - 645 67 TRP H H 8.11 0.02 1 - 646 67 TRP HA H 5.07 0.02 1 - 647 67 TRP HB2 H 3.52 0.02 2 - 648 67 TRP HB3 H 2.72 0.02 2 - 649 67 TRP HD1 H 7.03 0.02 1 - 650 67 TRP HE1 H 9.93 0.02 1 - 651 67 TRP HZ2 H 6.47 0.02 1 - 652 67 TRP C C 175.78 0.3 1 - 653 67 TRP CA C 53.57 0.3 1 - 654 67 TRP CB C 32.47 0.3 1 - 655 67 TRP N N 115.51 0.3 1 - 656 67 TRP NE1 N 132.70 0.3 1 - 657 68 ASN H H 9.63 0.02 1 - 658 68 ASN HA H 4.56 0.02 1 - 659 68 ASN HB2 H 3.13 0.02 2 - 660 68 ASN HB3 H 2.52 0.02 2 - 661 68 ASN HD21 H 8.61 0.02 1 - 662 68 ASN HD22 H 7.21 0.02 1 - 663 68 ASN C C 175.08 0.3 1 - 664 68 ASN CA C 54.97 0.3 1 - 665 68 ASN CB C 38.67 0.3 1 - 666 68 ASN N N 123.21 0.3 1 - 667 68 ASN ND2 N 117.60 0.3 1 - 668 69 LYS H H 8.48 0.02 1 - 669 69 LYS HA H 4.51 0.02 1 - 670 69 LYS HB2 H 1.61 0.02 2 - 671 69 LYS HB3 H 1.39 0.02 2 - 672 69 LYS HD2 H 1.89 0.02 1 - 673 69 LYS HE2 H 3.34 0.02 2 - 674 69 LYS HE3 H 3.13 0.02 2 - 675 69 LYS HG2 H 1.65 0.02 1 - 676 69 LYS C C 176.88 0.3 1 - 677 69 LYS CA C 54.77 0.3 1 - 678 69 LYS CB C 34.17 0.3 1 - 679 69 LYS CD C 32.07 0.3 1 - 680 69 LYS CE C 42.27 0.3 1 - 681 69 LYS CG C 25.07 0.3 1 - 682 69 LYS N N 125.71 0.3 1 - 683 70 LEU H H 8.33 0.02 1 - 684 70 LEU HA H 4.56 0.02 1 - 685 70 LEU HB2 H 1.61 0.02 2 - 686 70 LEU HB3 H 1.48 0.02 2 - 687 70 LEU HD1 H 1.05 0.02 1 - 688 70 LEU HD2 H 0.95 0.02 1 - 689 70 LEU HG H 1.73 0.02 1 - 690 70 LEU C C 176.48 0.3 1 - 691 70 LEU CA C 53.47 0.3 1 - 692 70 LEU CB C 41.87 0.3 1 - 693 70 LEU CD1 C 26.77 0.3 1 - 694 70 LEU CD2 C 23.37 0.3 1 - 695 70 LEU CG C 27.77 0.3 1 - 696 70 LEU N N 123.21 0.3 1 - 697 71 ASN H H 8.89 0.02 1 - 698 71 ASN HA H 5.46 0.02 1 - 699 71 ASN HB2 H 2.80 0.02 2 - 700 71 ASN HB3 H 2.77 0.02 2 - 701 71 ASN HD21 H 7.62 0.02 1 - 702 71 ASN HD22 H 7.02 0.02 1 - 703 71 ASN C C 172.28 0.3 1 - 704 71 ASN CA C 53.17 0.3 1 - 705 71 ASN CB C 38.17 0.3 1 - 706 71 ASN N N 122.01 0.3 1 - 707 71 ASN ND2 N 114.80 0.3 1 - 708 72 LEU H H 8.30 0.02 1 - 709 72 LEU HA H 4.76 0.02 1 - 710 72 LEU HB2 H 1.63 0.02 2 - 711 72 LEU HB3 H 1.27 0.02 2 - 712 72 LEU HD1 H 0.82 0.02 1 - 713 72 LEU HD2 H 0.66 0.02 1 - 714 72 LEU HG H 1.51 0.02 1 - 715 72 LEU C C 175.68 0.3 1 - 716 72 LEU CA C 53.27 0.3 1 - 717 72 LEU CB C 46.57 0.3 1 - 718 72 LEU CD1 C 23.07 0.3 1 - 719 72 LEU CD2 C 25.77 0.3 1 - 720 72 LEU CG C 27.37 0.3 1 - 721 72 LEU N N 125.81 0.3 1 - 722 73 LYS H H 8.68 0.02 1 - 723 73 LYS HA H 5.26 0.02 1 - 724 73 LYS HB2 H 1.94 0.02 2 - 725 73 LYS HB3 H 1.71 0.02 2 - 726 73 LYS HD2 H 2.29 0.02 1 - 727 73 LYS HE2 H 2.95 0.02 1 - 728 73 LYS HG2 H 1.45 0.02 1 - 729 73 LYS C C 177.88 0.3 1 - 730 73 LYS CA C 53.47 0.3 1 - 731 73 LYS CB C 34.27 0.3 1 - 732 73 LYS CD C 30.47 0.3 1 - 733 73 LYS CE C 39.87 0.3 1 - 734 73 LYS CG C 24.57 0.3 1 - 735 73 LYS N N 120.21 0.3 1 - 736 74 THR H H 8.02 0.02 1 - 737 74 THR HA H 3.83 0.02 1 - 738 74 THR HB H 4.18 0.02 1 - 739 74 THR HG2 H 1.28 0.02 1 - 740 74 THR C C 174.18 0.3 1 - 741 74 THR CA C 62.47 0.3 1 - 742 74 THR CB C 69.37 0.3 1 - 743 74 THR CG2 C 23.27 0.3 1 - 744 74 THR N N 108.01 0.3 1 - 745 75 GLY H H 8.75 0.02 1 - 746 75 GLY HA2 H 4.62 0.02 2 - 747 75 GLY HA3 H 3.84 0.02 2 - 748 75 GLY C C 178.98 0.3 1 - 749 75 GLY CA C 44.37 0.3 1 - 750 75 GLY N N 107.71 0.3 1 - 751 76 PRO HA H 4.79 0.02 1 - 752 76 PRO HB2 H 2.23 0.02 2 - 753 76 PRO HB3 H 1.92 0.02 2 - 754 76 PRO HD2 H 3.82 0.02 2 - 755 76 PRO HD3 H 3.69 0.02 2 - 756 76 PRO HG2 H 2.15 0.02 2 - 757 76 PRO HG3 H 2.03 0.02 2 - 758 76 PRO C C 177.28 0.3 1 - 759 76 PRO CA C 64.27 0.3 1 - 760 76 PRO CB C 31.87 0.3 1 - 761 76 PRO CD C 50.37 0.3 1 - 762 76 PRO CG C 27.57 0.3 1 - 763 77 ASN H H 9.40 0.02 1 - 764 77 ASN HA H 4.83 0.02 1 - 765 77 ASN HB2 H 2.35 0.02 2 - 766 77 ASN HB3 H 2.02 0.02 2 - 767 77 ASN HD21 H 7.62 0.02 1 - 768 77 ASN HD22 H 6.97 0.02 1 - 769 77 ASN C C 172.88 0.3 1 - 770 77 ASN CA C 53.27 0.3 1 - 771 77 ASN CB C 46.47 0.3 1 - 772 77 ASN N N 125.71 0.3 1 - 773 77 ASN ND2 N 115.90 0.3 1 - 774 78 SER H H 8.45 0.02 1 - 775 78 SER HA H 5.31 0.02 1 - 776 78 SER HB2 H 3.49 0.02 1 - 777 78 SER C C 173.18 0.3 1 - 778 78 SER CA C 56.97 0.3 1 - 779 78 SER CB C 64.47 0.3 1 - 780 78 SER N N 115.51 0.3 1 - 781 79 PHE H H 9.11 0.02 1 - 782 79 PHE HA H 5.13 0.02 1 - 783 79 PHE HB2 H 3.11 0.02 2 - 784 79 PHE HB3 H 2.85 0.02 2 - 785 79 PHE HD1 H 6.89 0.02 1 - 786 79 PHE HE1 H 7.25 0.02 1 - 787 79 PHE HZ H 7.47 0.02 1 - 788 79 PHE C C 174.68 0.3 1 - 789 79 PHE CA C 55.87 0.3 1 - 790 79 PHE CB C 42.37 0.3 1 - 791 79 PHE N N 124.01 0.3 1 - 792 80 THR H H 9.39 0.02 1 - 793 80 THR HA H 5.46 0.02 1 - 794 80 THR HB H 3.78 0.02 1 - 795 80 THR HG2 H 0.93 0.02 1 - 796 80 THR C C 174.38 0.3 1 - 797 80 THR CA C 61.17 0.3 1 - 798 80 THR CB C 71.37 0.3 1 - 799 80 THR CG2 C 21.47 0.3 1 - 800 80 THR N N 118.71 0.3 1 - 801 81 TRP H H 9.53 0.02 1 - 802 81 TRP HA H 4.85 0.02 1 - 803 81 TRP HB2 H 2.60 0.02 2 - 804 81 TRP HB3 H 2.28 0.02 2 - 805 81 TRP HD1 H 6.60 0.02 1 - 806 81 TRP HE1 H 10.87 0.02 1 - 807 81 TRP HE3 H 8.42 0.02 1 - 808 81 TRP HH2 H 7.61 0.02 1 - 809 81 TRP HZ2 H 7.98 0.02 1 - 810 81 TRP C C 175.48 0.3 1 - 811 81 TRP CA C 56.67 0.3 1 - 812 81 TRP CB C 30.57 0.3 1 - 813 81 TRP N N 128.11 0.3 1 - 814 81 TRP NE1 N 129.00 0.3 1 - 815 82 LYS H H 8.53 0.02 1 - 816 82 LYS HA H 4.49 0.02 1 - 817 82 LYS HB2 H 1.07 0.02 2 - 818 82 LYS HB3 H 0.89 0.02 2 - 819 82 LYS HD2 H 1.50 0.02 1 - 820 82 LYS HE2 H 2.87 0.02 2 - 821 82 LYS HE3 H 2.78 0.02 2 - 822 82 LYS HG2 H 0.95 0.02 1 - 823 82 LYS C C 174.18 0.3 1 - 824 82 LYS CA C 54.37 0.3 1 - 825 82 LYS CB C 33.77 0.3 1 - 826 82 LYS CD C 28.07 0.3 1 - 827 82 LYS CE C 41.57 0.3 1 - 828 82 LYS CG C 24.27 0.3 1 - 829 82 LYS N N 121.61 0.3 1 - 830 83 LEU H H 8.69 0.02 1 - 831 83 LEU HA H 5.06 0.02 1 - 832 83 LEU HB2 H 1.70 0.02 2 - 833 83 LEU HB3 H 1.29 0.02 2 - 834 83 LEU HD1 H 0.62 0.02 1 - 835 83 LEU HD2 H 0.28 0.02 1 - 836 83 LEU HG H 1.31 0.02 1 - 837 83 LEU C C 177.78 0.3 1 - 838 83 LEU CA C 53.67 0.3 1 - 839 83 LEU CB C 41.97 0.3 1 - 840 83 LEU CD1 C 25.67 0.3 1 - 841 83 LEU CD2 C 24.07 0.3 1 - 842 83 LEU CG C 27.77 0.3 1 - 843 83 LEU N N 124.31 0.3 1 - 844 84 THR H H 8.69 0.02 1 - 845 84 THR HA H 4.24 0.02 1 - 846 84 THR HB H 4.32 0.02 1 - 847 84 THR HG2 H 1.05 0.02 1 - 848 84 THR C C 175.58 0.3 1 - 849 84 THR CA C 62.77 0.3 1 - 850 84 THR CB C 67.77 0.3 1 - 851 84 THR CG2 C 21.37 0.3 1 - 852 84 THR N N 115.41 0.3 1 - 853 85 ALA H H 8.07 0.02 1 - 854 85 ALA HA H 4.54 0.02 1 - 855 85 ALA HB H 1.34 0.02 1 - 856 85 ALA C C 175.08 0.3 1 - 857 85 ALA CA C 52.47 0.3 1 - 858 85 ALA CB C 21.07 0.3 1 - 859 85 ALA N N 125.31 0.3 1 - 860 86 ARG HA H 4.10 0.02 1 - 861 86 ARG HB2 H 1.87 0.02 2 - 862 86 ARG HB3 H 1.48 0.02 2 - 863 86 ARG HD2 H 3.09 0.02 1 - 864 86 ARG HG2 H 1.16 0.02 1 - 865 86 ARG C C 175.08 0.3 1 - 866 86 ARG CA C 55.77 0.3 1 - 867 86 ARG CB C 29.67 0.3 1 - 868 86 ARG CD C 44.47 0.3 1 - 869 86 ARG CG C 27.57 0.3 1 - 870 87 HIS H H 6.62 0.02 1 - 871 87 HIS HA H 4.80 0.02 1 - 872 87 HIS HB2 H 3.34 0.02 2 - 873 87 HIS HB3 H 2.66 0.02 2 - 874 87 HIS HD2 H 7.03 0.02 1 - 875 87 HIS HE1 H 7.98 0.02 1 - 876 87 HIS C C 174.18 0.3 1 - 877 87 HIS CA C 54.47 0.3 1 - 878 87 HIS CB C 32.77 0.3 1 - 879 87 HIS CE1 C 137.27 0.3 1 - 880 87 HIS N N 117.51 0.3 1 - 881 88 SER H H 9.05 0.02 1 - 882 88 SER HA H 3.92 0.02 1 - 883 88 SER HB2 H 3.72 0.02 1 - 884 88 SER C C 175.48 0.3 1 - 885 88 SER CA C 59.47 0.3 1 - 886 88 SER CB C 62.97 0.3 1 - 887 88 SER N N 116.81 0.3 1 - 888 89 THR H H 8.18 0.02 1 - 889 89 THR HA H 4.38 0.02 1 - 890 89 THR HB H 4.21 0.02 1 - 891 89 THR HG2 H 0.76 0.02 1 - 892 89 THR C C 173.38 0.3 1 - 893 89 THR CA C 65.07 0.3 1 - 894 89 THR CB C 72.57 0.3 1 - 895 89 THR CG2 C 20.47 0.3 1 - 896 89 THR N N 124.41 0.3 1 - 897 90 THR H H 8.68 0.02 1 - 898 90 THR HA H 4.27 0.02 1 - 899 90 THR HB H 3.63 0.02 1 - 900 90 THR HG2 H 1.23 0.02 1 - 901 90 THR C C 174.28 0.3 1 - 902 90 THR CA C 65.27 0.3 1 - 903 90 THR CB C 69.17 0.3 1 - 904 90 THR CG2 C 22.07 0.3 1 - 905 90 THR N N 124.31 0.3 1 - 906 91 SER H H 7.51 0.02 1 - 907 91 SER HA H 5.40 0.02 1 - 908 91 SER HB2 H 4.11 0.02 2 - 909 91 SER HB3 H 3.90 0.02 2 - 910 91 SER C C 170.58 0.3 1 - 911 91 SER CA C 56.97 0.3 1 - 912 91 SER CB C 66.47 0.3 1 - 913 91 SER N N 112.01 0.3 1 - 914 92 TRP H H 8.92 0.02 1 - 915 92 TRP HA H 5.29 0.02 1 - 916 92 TRP HB2 H 3.03 0.02 2 - 917 92 TRP HB3 H 2.75 0.02 2 - 918 92 TRP HD1 H 6.92 0.02 1 - 919 92 TRP HE1 H 10.86 0.02 1 - 920 92 TRP HZ2 H 6.47 0.02 1 - 921 92 TRP C C 176.18 0.3 1 - 922 92 TRP CA C 54.67 0.3 1 - 923 92 TRP CB C 30.87 0.3 1 - 924 92 TRP N N 121.41 0.3 1 - 925 92 TRP NE1 N 134.70 0.3 1 - 926 93 ARG H H 9.01 0.02 1 - 927 93 ARG HA H 4.97 0.02 1 - 928 93 ARG HB2 H 1.71 0.02 2 - 929 93 ARG HB3 H 1.13 0.02 2 - 930 93 ARG HD2 H 3.30 0.02 1 - 931 93 ARG HG2 H 1.57 0.02 1 - 932 93 ARG C C 173.28 0.3 1 - 933 93 ARG CA C 54.77 0.3 1 - 934 93 ARG CB C 36.57 0.3 1 - 935 93 ARG CD C 43.37 0.3 1 - 936 93 ARG CG C 27.27 0.3 1 - 937 93 ARG N N 121.11 0.3 1 - 938 94 TYR H H 8.00 0.02 1 - 939 94 TYR HA H 5.18 0.02 1 - 940 94 TYR HB2 H 1.91 0.02 2 - 941 94 TYR HB3 H 1.57 0.02 2 - 942 94 TYR HD1 H 6.30 0.02 1 - 943 94 TYR C C 176.38 0.3 1 - 944 94 TYR CA C 56.37 0.3 1 - 945 94 TYR CB C 40.37 0.3 1 - 946 94 TYR N N 118.71 0.3 1 - 947 95 PHE H H 9.25 0.02 1 - 948 95 PHE HA H 5.73 0.02 1 - 949 95 PHE HB2 H 3.24 0.02 2 - 950 95 PHE HB3 H 2.75 0.02 2 - 951 95 PHE C C 175.78 0.3 1 - 952 95 PHE CA C 55.47 0.3 1 - 953 95 PHE CB C 42.37 0.3 1 - 954 95 PHE N N 121.11 0.3 1 - 955 96 ILE H H 9.87 0.02 1 - 956 96 ILE HA H 5.95 0.02 1 - 957 96 ILE HB H 1.70 0.02 1 - 958 96 ILE HD1 H 0.33 0.02 1 - 959 96 ILE HG12 H 1.69 0.02 2 - 960 96 ILE HG13 H 1.53 0.02 2 - 961 96 ILE HG2 H 0.80 0.02 1 - 962 96 ILE C C 173.28 0.3 1 - 963 96 ILE CA C 59.27 0.3 1 - 964 96 ILE CB C 42.27 0.3 1 - 965 96 ILE CD1 C 15.07 0.3 1 - 966 96 ILE CG1 C 28.97 0.3 1 - 967 96 ILE CG2 C 14.57 0.3 1 - 968 96 ILE N N 121.71 0.3 1 - 969 97 THR H H 7.92 0.02 1 - 970 97 THR HA H 4.04 0.02 1 - 971 97 THR HB H 3.51 0.02 1 - 972 97 THR HG2 H -0.43 0.02 1 - 973 97 THR C C 176.08 0.3 1 - 974 97 THR CA C 61.27 0.3 1 - 975 97 THR CB C 68.87 0.3 1 - 976 97 THR CG2 C 23.07 0.3 1 - 977 97 THR N N 118.01 0.3 1 - 978 98 LYS H H 8.21 0.02 1 - 979 98 LYS HA H 4.30 0.02 1 - 980 98 LYS HB2 H 2.04 0.02 2 - 981 98 LYS HB3 H 1.64 0.02 2 - 982 98 LYS HD2 H 1.70 0.02 1 - 983 98 LYS HE2 H 3.01 0.02 1 - 984 98 LYS HG2 H 1.46 0.02 1 - 985 98 LYS C C 174.68 0.3 1 - 986 98 LYS CA C 56.17 0.3 1 - 987 98 LYS CB C 32.47 0.3 1 - 988 98 LYS CD C 29.47 0.3 1 - 989 98 LYS CE C 41.77 0.3 1 - 990 98 LYS CG C 24.67 0.3 1 - 991 98 LYS N N 120.51 0.3 1 - 992 99 PRO HA H 4.58 0.02 1 - 993 99 PRO HB2 H 2.58 0.02 2 - 994 99 PRO HB3 H 2.01 0.02 2 - 995 99 PRO HD2 H 3.76 0.02 2 - 996 99 PRO HD3 H 3.71 0.02 2 - 997 99 PRO HG2 H 2.25 0.02 2 - 998 99 PRO HG3 H 1.87 0.02 2 - 999 99 PRO CA C 65.47 0.3 1 - 1000 99 PRO CB C 31.97 0.3 1 - 1001 99 PRO CD C 49.47 0.3 1 - 1002 99 PRO CG C 28.57 0.3 1 - 1003 100 ASN H H 8.55 0.02 1 - 1004 100 ASN HA H 4.90 0.02 1 - 1005 100 ASN HB2 H 3.01 0.02 2 - 1006 100 ASN HB3 H 2.92 0.02 2 - 1007 100 ASN HD21 H 7.66 0.02 1 - 1008 100 ASN C C 175.28 0.3 1 - 1009 100 ASN CA C 52.57 0.3 1 - 1010 100 ASN CB C 37.37 0.3 1 - 1011 100 ASN N N 112.81 0.3 1 - 1012 100 ASN ND2 N 113.60 0.3 1 - 1013 101 TRP H H 7.86 0.02 1 - 1014 101 TRP HA H 4.50 0.02 1 - 1015 101 TRP HB2 H 3.51 0.02 2 - 1016 101 TRP HB3 H 3.47 0.02 2 - 1017 101 TRP HD1 H 7.61 0.02 1 - 1018 101 TRP HE1 H 10.12 0.02 1 - 1019 101 TRP HE3 H 6.90 0.02 1 - 1020 101 TRP HH2 H 7.26 0.02 1 - 1021 101 TRP HZ2 H 7.07 0.02 1 - 1022 101 TRP HZ3 H 7.46 0.02 1 - 1023 101 TRP C C 173.18 0.3 1 - 1024 101 TRP CA C 57.57 0.3 1 - 1025 101 TRP CB C 27.37 0.3 1 - 1026 101 TRP N N 120.51 0.3 1 - 1027 101 TRP NE1 N 132.30 0.3 1 - 1028 102 ASP H H 8.85 0.02 1 - 1029 102 ASP HA H 4.32 0.02 1 - 1030 102 ASP HB2 H 2.91 0.02 2 - 1031 102 ASP HB3 H 2.35 0.02 2 - 1032 102 ASP C C 174.98 0.3 1 - 1033 102 ASP CA C 52.07 0.3 1 - 1034 102 ASP CB C 41.47 0.3 1 - 1035 102 ASP N N 119.31 0.3 1 - 1036 103 ALA H H 7.46 0.02 1 - 1037 103 ALA HA H 3.43 0.02 1 - 1038 103 ALA HB H 0.57 0.02 1 - 1039 103 ALA C C 176.18 0.3 1 - 1040 103 ALA CA C 52.37 0.3 1 - 1041 103 ALA CB C 18.67 0.3 1 - 1042 103 ALA N N 127.61 0.3 1 - 1043 104 SER H H 8.42 0.02 1 - 1044 104 SER HA H 4.50 0.02 1 - 1045 104 SER HB2 H 4.06 0.02 2 - 1046 104 SER HB3 H 3.77 0.02 2 - 1047 104 SER C C 173.28 0.3 1 - 1048 104 SER CA C 57.97 0.3 1 - 1049 104 SER CB C 64.37 0.3 1 - 1050 104 SER N N 111.21 0.3 1 - 1051 105 GLN H H 7.28 0.02 1 - 1052 105 GLN HA H 4.90 0.02 1 - 1053 105 GLN HB2 H 2.12 0.02 2 - 1054 105 GLN HB3 H 1.74 0.02 2 - 1055 105 GLN HE21 H 7.43 0.02 1 - 1056 105 GLN HE22 H 6.76 0.02 1 - 1057 105 GLN HG2 H 3.02 0.02 1 - 1058 105 GLN C C 178.48 0.3 1 - 1059 105 GLN CA C 52.37 0.3 1 - 1060 105 GLN CB C 30.07 0.3 1 - 1061 105 GLN CG C 38.27 0.3 1 - 1062 105 GLN N N 120.81 0.3 1 - 1063 105 GLN NE2 N 112.40 0.3 1 - 1064 106 PRO HA H 4.34 0.02 1 - 1065 106 PRO HB2 H 2.34 0.02 2 - 1066 106 PRO HB3 H 1.65 0.02 2 - 1067 106 PRO HD2 H 3.92 0.02 2 - 1068 106 PRO HD3 H 3.60 0.02 2 - 1069 106 PRO HG2 H 2.05 0.02 1 - 1070 106 PRO C C 173.28 0.3 1 - 1071 106 PRO CA C 62.47 0.3 1 - 1072 106 PRO CB C 32.67 0.3 1 - 1073 106 PRO CD C 50.07 0.3 1 - 1074 106 PRO CG C 27.57 0.3 1 - 1075 107 LEU H H 9.27 0.02 1 - 1076 107 LEU HA H 4.37 0.02 1 - 1077 107 LEU HB2 H 2.09 0.02 2 - 1078 107 LEU HB3 H 1.28 0.02 2 - 1079 107 LEU HD1 H 1.04 0.02 1 - 1080 107 LEU HD2 H 0.81 0.02 1 - 1081 107 LEU HG H 1.88 0.02 1 - 1082 107 LEU C C 176.18 0.3 1 - 1083 107 LEU CA C 55.37 0.3 1 - 1084 107 LEU CB C 42.17 0.3 1 - 1085 107 LEU CD1 C 25.97 0.3 1 - 1086 107 LEU CD2 C 22.57 0.3 1 - 1087 107 LEU CG C 26.77 0.3 1 - 1088 107 LEU N N 121.11 0.3 1 - 1089 108 THR H H 8.52 0.02 1 - 1090 108 THR HA H 4.63 0.02 1 - 1091 108 THR HB H 4.36 0.02 1 - 1092 108 THR HG2 H 1.19 0.02 1 - 1093 108 THR C C 176.08 0.3 1 - 1094 108 THR CA C 59.57 0.3 1 - 1095 108 THR CB C 72.97 0.3 1 - 1096 108 THR CG2 C 21.67 0.3 1 - 1097 108 THR N N 111.51 0.3 1 - 1098 109 ARG H H 9.49 0.02 1 - 1099 109 ARG HA H 3.90 0.02 1 - 1100 109 ARG HB2 H 2.06 0.02 2 - 1101 109 ARG HB3 H 1.76 0.02 2 - 1102 109 ARG HD2 H 2.86 0.02 2 - 1103 109 ARG HD3 H 2.79 0.02 2 - 1104 109 ARG HG2 H 1.04 0.02 2 - 1105 109 ARG HG3 H 0.94 0.02 2 - 1106 109 ARG C C 177.38 0.3 1 - 1107 109 ARG CA C 62.27 0.3 1 - 1108 109 ARG CB C 28.77 0.3 1 - 1109 109 ARG CD C 41.77 0.3 1 - 1110 109 ARG CG C 24.07 0.3 1 - 1111 109 ARG N N 121.71 0.3 1 - 1112 110 ALA H H 7.97 0.02 1 - 1113 110 ALA HA H 4.29 0.02 1 - 1114 110 ALA HB H 1.42 0.02 1 - 1115 110 ALA C C 179.88 0.3 1 - 1116 110 ALA CA C 53.67 0.3 1 - 1117 110 ALA CB C 18.07 0.3 1 - 1118 110 ALA N N 117.51 0.3 1 - 1119 111 SER H H 8.16 0.02 1 - 1120 111 SER HA H 4.47 0.02 1 - 1121 111 SER HB2 H 3.85 0.02 2 - 1122 111 SER HB3 H 3.81 0.02 2 - 1123 111 SER C C 173.78 0.3 1 - 1124 111 SER CA C 60.77 0.3 1 - 1125 111 SER CB C 63.67 0.3 1 - 1126 111 SER N N 113.91 0.3 1 - 1127 112 PHE H H 7.55 0.02 1 - 1128 112 PHE HA H 4.48 0.02 1 - 1129 112 PHE HB2 H 2.91 0.02 2 - 1130 112 PHE HB3 H 2.68 0.02 2 - 1131 112 PHE HD1 H 7.16 0.02 1 - 1132 112 PHE HE1 H 7.04 0.02 1 - 1133 112 PHE HZ H 6.78 0.02 1 - 1134 112 PHE C C 174.78 0.3 1 - 1135 112 PHE CA C 59.07 0.3 1 - 1136 112 PHE CB C 42.27 0.3 1 - 1137 112 PHE N N 113.71 0.3 1 - 1138 113 ASP H H 8.15 0.02 1 - 1139 113 ASP HA H 4.80 0.02 1 - 1140 113 ASP HB2 H 3.41 0.02 2 - 1141 113 ASP HB3 H 2.53 0.02 2 - 1142 113 ASP C C 177.88 0.3 1 - 1143 113 ASP CA C 53.67 0.3 1 - 1144 113 ASP CB C 40.67 0.3 1 - 1145 113 ASP N N 118.41 0.3 1 - 1146 114 LEU H H 8.82 0.02 1 - 1147 114 LEU HA H 4.49 0.02 1 - 1148 114 LEU HB2 H 1.83 0.02 2 - 1149 114 LEU HB3 H 1.67 0.02 2 - 1150 114 LEU HD1 H 0.85 0.02 1 - 1151 114 LEU HD2 H 0.58 0.02 1 - 1152 114 LEU HG H 1.95 0.02 1 - 1153 114 LEU C C 174.68 0.3 1 - 1154 114 LEU CA C 55.67 0.3 1 - 1155 114 LEU CB C 40.07 0.3 1 - 1156 114 LEU CD1 C 25.57 0.3 1 - 1157 114 LEU CD2 C 21.97 0.3 1 - 1158 114 LEU CG C 25.67 0.3 1 - 1159 114 LEU N N 125.51 0.3 1 - 1160 115 THR H H 8.26 0.02 1 - 1161 115 THR HA H 4.78 0.02 1 - 1162 115 THR HB H 4.23 0.02 1 - 1163 115 THR HG2 H 1.23 0.02 1 - 1164 115 THR C C 172.58 0.3 1 - 1165 115 THR CA C 59.87 0.3 1 - 1166 115 THR CB C 68.87 0.3 1 - 1167 115 THR CG2 C 20.87 0.3 1 - 1168 115 THR N N 119.61 0.3 1 - 1169 116 PRO HA H 3.98 0.02 1 - 1170 116 PRO HB2 H 1.43 0.02 2 - 1171 116 PRO HB3 H 1.01 0.02 2 - 1172 116 PRO HD2 H 3.83 0.02 2 - 1173 116 PRO HD3 H 4.02 0.02 2 - 1174 116 PRO HG2 H 1.88 0.02 1 - 1175 116 PRO CA C 63.37 0.3 1 - 1176 116 PRO CB C 31.47 0.3 1 - 1177 116 PRO CD C 50.97 0.3 1 - 1178 116 PRO CG C 26.97 0.3 1 - 1179 117 PHE HA H 4.85 0.02 1 - 1180 117 PHE HB2 H 3.51 0.02 2 - 1181 117 PHE HB3 H 3.12 0.02 2 - 1182 117 PHE HD1 H 7.28 0.02 1 - 1183 117 PHE C C 174.48 0.3 1 - 1184 117 PHE CA C 56.57 0.3 1 - 1185 117 PHE CB C 38.37 0.3 1 - 1186 118 CYS H H 6.99 0.02 1 - 1187 118 CYS HA H 4.39 0.02 1 - 1188 118 CYS HB2 H 2.77 0.02 2 - 1189 118 CYS HB3 H 2.24 0.02 2 - 1190 118 CYS C C 171.68 0.3 1 - 1191 118 CYS CA C 53.57 0.3 1 - 1192 118 CYS CB C 41.77 0.3 1 - 1193 118 CYS N N 121.21 0.3 1 - 1194 119 GLN H H 8.48 0.02 1 - 1195 119 GLN HA H 5.34 0.02 1 - 1196 119 GLN HB2 H 2.04 0.02 2 - 1197 119 GLN HB3 H 1.64 0.02 2 - 1198 119 GLN HE21 H 7.91 0.02 1 - 1199 119 GLN HE22 H 6.69 0.02 1 - 1200 119 GLN HG2 H 2.11 0.02 2 - 1201 119 GLN HG3 H 2.08 0.02 2 - 1202 119 GLN C C 172.48 0.3 1 - 1203 119 GLN CA C 55.07 0.3 1 - 1204 119 GLN CB C 30.27 0.3 1 - 1205 119 GLN CG C 32.07 0.3 1 - 1206 119 GLN N N 125.31 0.3 1 - 1207 119 GLN NE2 N 111.30 0.3 1 - 1208 120 PHE H H 9.05 0.02 1 - 1209 120 PHE HA H 4.56 0.02 1 - 1210 120 PHE HB2 H 3.26 0.02 2 - 1211 120 PHE HB3 H 2.51 0.02 2 - 1212 120 PHE HD1 H 6.88 0.02 1 - 1213 120 PHE HE1 H 7.28 0.02 1 - 1214 120 PHE C C 173.98 0.3 1 - 1215 120 PHE CA C 57.57 0.3 1 - 1216 120 PHE CB C 42.57 0.3 1 - 1217 120 PHE N N 122.01 0.3 1 - 1218 121 ASN H H 9.16 0.02 1 - 1219 121 ASN HA H 5.30 0.02 1 - 1220 121 ASN HB2 H 2.94 0.02 2 - 1221 121 ASN HB3 H 2.78 0.02 2 - 1222 121 ASN HD21 H 7.65 0.02 1 - 1223 121 ASN HD22 H 6.84 0.02 1 - 1224 121 ASN C C 174.98 0.3 1 - 1225 121 ASN CA C 52.47 0.3 1 - 1226 121 ASN CB C 40.07 0.3 1 - 1227 121 ASN N N 122.21 0.3 1 - 1228 121 ASN ND2 N 114.10 0.3 1 - 1229 122 ASP H H 7.64 0.02 1 - 1230 122 ASP HA H 5.00 0.02 1 - 1231 122 ASP HB2 H 2.33 0.02 1 - 1232 122 ASP C C 179.78 0.3 1 - 1233 122 ASP CA C 54.27 0.3 1 - 1234 122 ASP CB C 42.07 0.3 1 - 1235 122 ASP N N 123.41 0.3 1 - 1236 123 GLY H H 8.81 0.02 1 - 1237 123 GLY HA2 H 4.04 0.02 2 - 1238 123 GLY HA3 H 3.92 0.02 2 - 1239 123 GLY C C 174.68 0.3 1 - 1240 123 GLY CA C 47.27 0.3 1 - 1241 123 GLY N N 109.71 0.3 1 - 1242 124 GLY H H 8.33 0.02 1 - 1243 124 GLY HA2 H 4.25 0.02 2 - 1244 124 GLY HA3 H 3.13 0.02 2 - 1245 124 GLY C C 175.28 0.3 1 - 1246 124 GLY CA C 44.37 0.3 1 - 1247 124 GLY N N 105.71 0.3 1 - 1248 125 ALA H H 7.48 0.02 1 - 1249 125 ALA HA H 4.32 0.02 1 - 1250 125 ALA HB H 1.55 0.02 1 - 1251 125 ALA C C 177.88 0.3 1 - 1252 125 ALA CA C 52.47 0.3 1 - 1253 125 ALA CB C 19.37 0.3 1 - 1254 125 ALA N N 124.21 0.3 1 - 1255 126 ILE H H 8.85 0.02 1 - 1256 126 ILE HA H 4.43 0.02 1 - 1257 126 ILE HB H 1.85 0.02 1 - 1258 126 ILE HD1 H 0.93 0.02 1 - 1259 126 ILE HG13 H 1.71 0.02 1 - 1260 126 ILE HG2 H 0.89 0.02 1 - 1261 126 ILE C C 174.68 0.3 1 - 1262 126 ILE CA C 58.67 0.3 1 - 1263 126 ILE CB C 37.97 0.3 1 - 1264 126 ILE CD1 C 16.97 0.3 1 - 1265 126 ILE CG1 C 27.57 0.3 1 - 1266 126 ILE CG2 C 11.97 0.3 1 - 1267 126 ILE N N 125.21 0.3 1 - 1268 127 PRO HA H 4.65 0.02 1 - 1269 127 PRO HB2 H 2.46 0.02 2 - 1270 127 PRO HB3 H 2.25 0.02 2 - 1271 127 PRO HG2 H 1.98 0.02 1 - 1272 127 PRO C C 176.18 0.3 1 - 1273 127 PRO CA C 62.57 0.3 1 - 1274 127 PRO CB C 32.97 0.3 1 - 1275 127 PRO CG C 28.97 0.3 1 - 1276 128 ALA H H 7.90 0.02 1 - 1277 128 ALA HA H 4.17 0.02 1 - 1278 128 ALA HB H 1.45 0.02 1 - 1279 128 ALA C C 173.98 0.3 1 - 1280 128 ALA CA C 51.17 0.3 1 - 1281 128 ALA CB C 19.57 0.3 1 - 1282 128 ALA N N 120.41 0.3 1 - 1283 129 ALA H H 7.95 0.02 1 - 1284 129 ALA HA H 3.86 0.02 1 - 1285 129 ALA HB H 1.35 0.02 1 - 1286 129 ALA C C 176.48 0.3 1 - 1287 129 ALA CA C 53.97 0.3 1 - 1288 129 ALA CB C 18.77 0.3 1 - 1289 129 ALA N N 114.31 0.3 1 - 1290 130 GLN H H 6.99 0.02 1 - 1291 130 GLN HA H 4.98 0.02 1 - 1292 130 GLN HB3 H 1.77 0.02 1 - 1293 130 GLN HE21 H 6.96 0.02 1 - 1294 130 GLN HG2 H 2.08 0.02 2 - 1295 130 GLN HG3 H 1.98 0.02 2 - 1296 130 GLN C C 174.38 0.3 1 - 1297 130 GLN CA C 54.07 0.3 1 - 1298 130 GLN CB C 31.67 0.3 1 - 1299 130 GLN CG C 34.07 0.3 1 - 1300 130 GLN N N 112.91 0.3 1 - 1301 130 GLN NE2 N 113.60 0.3 1 - 1302 131 VAL H H 7.91 0.02 1 - 1303 131 VAL HA H 3.80 0.02 1 - 1304 131 VAL HB H 0.84 0.02 1 - 1305 131 VAL HG1 H 0.33 0.02 1 - 1306 131 VAL HG2 H -0.52 0.02 1 - 1307 131 VAL C C 173.58 0.3 1 - 1308 131 VAL CA C 60.77 0.3 1 - 1309 131 VAL CB C 35.17 0.3 1 - 1310 131 VAL CG1 C 21.07 0.3 1 - 1311 131 VAL CG2 C 19.87 0.3 1 - 1312 131 VAL N N 124.51 0.3 1 - 1313 132 THR H H 8.18 0.02 1 - 1314 132 THR HA H 5.16 0.02 1 - 1315 132 THR HB H 3.51 0.02 1 - 1316 132 THR HG2 H 0.90 0.02 1 - 1317 132 THR C C 173.38 0.3 1 - 1318 132 THR CA C 60.87 0.3 1 - 1319 132 THR CB C 70.57 0.3 1 - 1320 132 THR CG2 C 21.47 0.3 1 - 1321 132 THR N N 122.11 0.3 1 - 1322 133 HIS H H 9.42 0.02 1 - 1323 133 HIS HA H 4.32 0.02 1 - 1324 133 HIS HB2 H 2.80 0.02 2 - 1325 133 HIS HB3 H 2.72 0.02 2 - 1326 133 HIS HD2 H 7.41 0.02 1 - 1327 133 HIS HE1 H 8.45 0.02 1 - 1328 133 HIS C C 174.28 0.3 1 - 1329 133 HIS CA C 54.57 0.3 1 - 1330 133 HIS CB C 34.87 0.3 1 - 1331 133 HIS CE1 C 136.97 0.3 1 - 1332 133 HIS N N 127.91 0.3 1 - 1333 134 GLN H H 8.29 0.02 1 - 1334 134 GLN HA H 4.90 0.02 1 - 1335 134 GLN HB2 H 2.11 0.02 2 - 1336 134 GLN HB3 H 1.99 0.02 2 - 1337 134 GLN HE21 H 7.85 0.02 1 - 1338 134 GLN HE22 H 7.02 0.02 1 - 1339 134 GLN HG2 H 2.27 0.02 1 - 1340 134 GLN C C 175.38 0.3 1 - 1341 134 GLN CA C 54.87 0.3 1 - 1342 134 GLN CB C 28.47 0.3 1 - 1343 134 GLN CG C 33.37 0.3 1 - 1344 134 GLN N N 122.21 0.3 1 - 1345 134 GLN NE2 N 114.30 0.3 1 - 1346 135 CYS H H 8.75 0.02 1 - 1347 135 CYS HA H 5.19 0.02 1 - 1348 135 CYS HB2 H 2.98 0.02 2 - 1349 135 CYS HB3 H 2.43 0.02 2 - 1350 135 CYS C C 173.18 0.3 1 - 1351 135 CYS CA C 51.97 0.3 1 - 1352 135 CYS CB C 42.87 0.3 1 - 1353 135 CYS N N 121.71 0.3 1 - 1354 136 ASN H H 9.73 0.02 1 - 1355 136 ASN HA H 4.95 0.02 1 - 1356 136 ASN HB2 H 2.74 0.02 2 - 1357 136 ASN HB3 H 2.73 0.02 2 - 1358 136 ASN HD21 H 7.53 0.02 1 - 1359 136 ASN C C 175.18 0.3 1 - 1360 136 ASN CA C 51.67 0.3 1 - 1361 136 ASN CB C 38.97 0.3 1 - 1362 136 ASN N N 122.21 0.3 1 - 1363 136 ASN ND2 N 112.90 0.3 1 - 1364 137 ILE H H 8.62 0.02 1 - 1365 137 ILE HA H 3.58 0.02 1 - 1366 137 ILE HB H 1.70 0.02 1 - 1367 137 ILE HD1 H 0.85 0.02 1 - 1368 137 ILE HG12 H 0.85 0.02 2 - 1369 137 ILE HG13 H 0.81 0.02 2 - 1370 137 ILE HG2 H 0.61 0.02 1 - 1371 137 ILE C C 174.88 0.3 1 - 1372 137 ILE CA C 60.47 0.3 1 - 1373 137 ILE CB C 38.87 0.3 1 - 1374 137 ILE CD1 C 14.27 0.3 1 - 1375 137 ILE CG1 C 29.07 0.3 1 - 1376 137 ILE CG2 C 16.27 0.3 1 - 1377 137 ILE N N 126.41 0.3 1 - 1378 138 PRO HA H 4.18 0.02 1 - 1379 138 PRO HB2 H 2.41 0.02 2 - 1380 138 PRO HB3 H 1.97 0.02 2 - 1381 138 PRO HD2 H 3.26 0.02 1 - 1382 138 PRO HG2 H 1.82 0.02 1 - 1383 138 PRO C C 175.78 0.3 1 - 1384 138 PRO CA C 63.77 0.3 1 - 1385 138 PRO CB C 33.17 0.3 1 - 1386 138 PRO CD C 50.57 0.3 1 - 1387 138 PRO CG C 27.57 0.3 1 - 1388 139 ALA H H 8.20 0.02 1 - 1389 139 ALA HA H 4.06 0.02 1 - 1390 139 ALA HB H 1.44 0.02 1 - 1391 139 ALA C C 177.58 0.3 1 - 1392 139 ALA CA C 53.17 0.3 1 - 1393 139 ALA CB C 18.67 0.3 1 - 1394 139 ALA N N 121.51 0.3 1 - 1395 140 ASP H H 8.13 0.02 1 - 1396 140 ASP HA H 4.41 0.02 1 - 1397 140 ASP HB2 H 2.95 0.02 2 - 1398 140 ASP HB3 H 2.52 0.02 2 - 1399 140 ASP C C 175.88 0.3 1 - 1400 140 ASP CA C 53.37 0.3 1 - 1401 140 ASP CB C 38.97 0.3 1 - 1402 140 ASP N N 115.11 0.3 1 - 1403 141 ARG H H 7.06 0.02 1 - 1404 141 ARG HA H 4.29 0.02 1 - 1405 141 ARG HB2 H 1.54 0.02 2 - 1406 141 ARG HB3 H 0.86 0.02 2 - 1407 141 ARG HD2 H 2.85 0.02 2 - 1408 141 ARG HD3 H 2.50 0.02 2 - 1409 141 ARG HG2 H 1.50 0.02 2 - 1410 141 ARG HG3 H 0.66 0.02 2 - 1411 141 ARG C C 173.78 0.3 1 - 1412 141 ARG CA C 53.87 0.3 1 - 1413 141 ARG CB C 32.07 0.3 1 - 1414 141 ARG CD C 42.87 0.3 1 - 1415 141 ARG CG C 27.77 0.3 1 - 1416 141 ARG N N 118.21 0.3 1 - 1417 142 SER H H 8.40 0.02 1 - 1418 142 SER HA H 4.50 0.02 1 - 1419 142 SER HB2 H 3.78 0.02 1 - 1420 142 SER C C 174.58 0.3 1 - 1421 142 SER CA C 56.77 0.3 1 - 1422 142 SER CB C 65.67 0.3 1 - 1423 142 SER N N 112.81 0.3 1 - 1424 143 GLY H H 9.50 0.02 1 - 1425 143 GLY HA2 H 4.27 0.02 2 - 1426 143 GLY HA3 H 3.93 0.02 2 - 1427 143 GLY C C 175.58 0.3 1 - 1428 143 GLY CA C 44.97 0.3 1 - 1429 143 GLY N N 111.71 0.3 1 - 1430 144 SER H H 8.41 0.02 1 - 1431 144 SER HA H 5.24 0.02 1 - 1432 144 SER HB2 H 3.94 0.02 2 - 1433 144 SER HB3 H 3.86 0.02 2 - 1434 144 SER C C 175.68 0.3 1 - 1435 144 SER CA C 57.67 0.3 1 - 1436 144 SER CB C 63.47 0.3 1 - 1437 144 SER N N 117.21 0.3 1 - 1438 145 HIS H H 9.56 0.02 1 - 1439 145 HIS HA H 4.82 0.02 1 - 1440 145 HIS HB2 H 2.79 0.02 2 - 1441 145 HIS HB3 H 2.49 0.02 2 - 1442 145 HIS HD2 H 6.88 0.02 1 - 1443 145 HIS HE1 H 8.73 0.02 1 - 1444 145 HIS C C 174.68 0.3 1 - 1445 145 HIS CA C 57.87 0.3 1 - 1446 145 HIS CB C 38.37 0.3 1 - 1447 145 HIS CE1 C 136.77 0.3 1 - 1448 145 HIS N N 127.71 0.3 1 - 1449 146 VAL H H 8.77 0.02 1 - 1450 146 VAL HA H 5.07 0.02 1 - 1451 146 VAL HB H 1.41 0.02 1 - 1452 146 VAL HG1 H 0.92 0.02 1 - 1453 146 VAL HG2 H 0.83 0.02 1 - 1454 146 VAL C C 175.58 0.3 1 - 1455 146 VAL CA C 61.67 0.3 1 - 1456 146 VAL CB C 34.97 0.3 1 - 1457 146 VAL CG1 C 22.67 0.3 1 - 1458 146 VAL CG2 C 20.77 0.3 1 - 1459 146 VAL N N 123.41 0.3 1 - 1460 147 ILE H H 9.55 0.02 1 - 1461 147 ILE HA H 5.38 0.02 1 - 1462 147 ILE HB H 1.84 0.02 1 - 1463 147 ILE HD1 H 1.08 0.02 1 - 1464 147 ILE HG12 H 1.13 0.02 2 - 1465 147 ILE HG13 H 1.08 0.02 2 - 1466 147 ILE HG2 H 1.23 0.02 1 - 1467 147 ILE C C 174.38 0.3 1 - 1468 147 ILE CA C 58.87 0.3 1 - 1469 147 ILE CB C 41.17 0.3 1 - 1470 147 ILE CD1 C 15.07 0.3 1 - 1471 147 ILE CG1 C 28.77 0.3 1 - 1472 147 ILE CG2 C 16.17 0.3 1 - 1473 147 ILE N N 125.01 0.3 1 - 1474 148 LEU H H 9.77 0.02 1 - 1475 148 LEU HA H 4.83 0.02 1 - 1476 148 LEU HB2 H 1.52 0.02 2 - 1477 148 LEU HB3 H 0.81 0.02 2 - 1478 148 LEU HD1 H 0.56 0.02 1 - 1479 148 LEU HD2 H -0.39 0.02 1 - 1480 148 LEU HG H 1.04 0.02 1 - 1481 148 LEU C C 173.68 0.3 1 - 1482 148 LEU CA C 52.97 0.3 1 - 1483 148 LEU CB C 45.67 0.3 1 - 1484 148 LEU CD1 C 22.17 0.3 1 - 1485 148 LEU CD2 C 25.57 0.3 1 - 1486 148 LEU CG C 26.37 0.3 1 - 1487 148 LEU N N 129.31 0.3 1 - 1488 149 ALA H H 8.58 0.02 1 - 1489 149 ALA HA H 4.90 0.02 1 - 1490 149 ALA HB H 1.48 0.02 1 - 1491 149 ALA C C 175.98 0.3 1 - 1492 149 ALA CA C 50.27 0.3 1 - 1493 149 ALA CB C 22.37 0.3 1 - 1494 149 ALA N N 132.81 0.3 1 - 1495 150 VAL H H 9.37 0.02 1 - 1496 150 VAL HA H 4.93 0.02 1 - 1497 150 VAL HB H 1.91 0.02 1 - 1498 150 VAL HG1 H 0.68 0.02 1 - 1499 150 VAL HG2 H 0.51 0.02 1 - 1500 150 VAL C C 174.88 0.3 1 - 1501 150 VAL CA C 61.37 0.3 1 - 1502 150 VAL CB C 35.07 0.3 1 - 1503 150 VAL CG1 C 22.07 0.3 1 - 1504 150 VAL CG2 C 21.87 0.3 1 - 1505 150 VAL N N 123.11 0.3 1 - 1506 151 TRP H H 8.90 0.02 1 - 1507 151 TRP HA H 4.77 0.02 1 - 1508 151 TRP HB2 H 2.92 0.02 2 - 1509 151 TRP HB3 H 2.11 0.02 2 - 1510 151 TRP HD1 H 7.16 0.02 1 - 1511 151 TRP HE1 H 9.74 0.02 1 - 1512 151 TRP HH2 H 6.91 0.02 1 - 1513 151 TRP HZ2 H 7.74 0.02 1 - 1514 151 TRP HZ3 H 6.82 0.02 1 - 1515 151 TRP C C 174.08 0.3 1 - 1516 151 TRP CA C 53.27 0.3 1 - 1517 151 TRP CB C 32.27 0.3 1 - 1518 151 TRP N N 133.21 0.3 1 - 1519 151 TRP NE1 N 128.50 0.3 1 - 1520 152 ASP H H 8.54 0.02 1 - 1521 152 ASP HA H 4.55 0.02 1 - 1522 152 ASP HB2 H 2.15 0.02 2 - 1523 152 ASP HB3 H 2.11 0.02 2 - 1524 152 ASP C C 174.58 0.3 1 - 1525 152 ASP CA C 54.07 0.3 1 - 1526 152 ASP CB C 42.27 0.3 1 - 1527 152 ASP N N 125.61 0.3 1 - 1528 153 ILE H H 7.31 0.02 1 - 1529 153 ILE HA H 3.81 0.02 1 - 1530 153 ILE HB H 2.03 0.02 1 - 1531 153 ILE HD1 H -0.74 0.02 1 - 1532 153 ILE HG12 H 0.74 0.02 2 - 1533 153 ILE HG13 H 0.61 0.02 2 - 1534 153 ILE HG2 H 0.79 0.02 1 - 1535 153 ILE C C 179.48 0.3 1 - 1536 153 ILE CA C 59.57 0.3 1 - 1537 153 ILE CB C 35.17 0.3 1 - 1538 153 ILE CD1 C 8.47 0.3 1 - 1539 153 ILE CG1 C 26.47 0.3 1 - 1540 153 ILE CG2 C 17.27 0.3 1 - 1541 153 ILE N N 125.01 0.3 1 - 1542 154 ALA H H 8.49 0.02 1 - 1543 154 ALA HA H 4.13 0.02 1 - 1544 154 ALA HB H 1.13 0.02 1 - 1545 154 ALA C C 179.48 0.3 1 - 1546 154 ALA CA C 54.27 0.3 1 - 1547 154 ALA CB C 19.27 0.3 1 - 1548 154 ALA N N 124.01 0.3 1 - 1549 155 ASP H H 8.12 0.02 1 - 1550 155 ASP HA H 4.55 0.02 1 - 1551 155 ASP HB2 H 2.95 0.02 2 - 1552 155 ASP HB3 H 2.56 0.02 2 - 1553 155 ASP C C 175.68 0.3 1 - 1554 155 ASP CA C 53.67 0.3 1 - 1555 155 ASP CB C 40.27 0.3 1 - 1556 155 ASP N N 113.51 0.3 1 - 1557 156 THR H H 7.16 0.02 1 - 1558 156 THR HA H 4.56 0.02 1 - 1559 156 THR HB H 4.28 0.02 1 - 1560 156 THR HG2 H 1.12 0.02 1 - 1561 156 THR C C 172.58 0.3 1 - 1562 156 THR CA C 59.27 0.3 1 - 1563 156 THR CB C 71.47 0.3 1 - 1564 156 THR CG2 C 21.17 0.3 1 - 1565 156 THR N N 109.21 0.3 1 - 1566 157 ALA H H 8.15 0.02 1 - 1567 157 ALA HA H 4.30 0.02 1 - 1568 157 ALA HB H 1.32 0.02 1 - 1569 157 ALA C C 177.48 0.3 1 - 1570 157 ALA CA C 51.67 0.3 1 - 1571 157 ALA CB C 18.77 0.3 1 - 1572 157 ALA N N 119.41 0.3 1 - 1573 158 ASN H H 7.76 0.02 1 - 1574 158 ASN HA H 5.38 0.02 1 - 1575 158 ASN HB2 H 2.57 0.02 2 - 1576 158 ASN HB3 H 2.16 0.02 2 - 1577 158 ASN HD21 H 6.77 0.02 1 - 1578 158 ASN C C 172.08 0.3 1 - 1579 158 ASN CA C 53.27 0.3 1 - 1580 158 ASN CB C 42.57 0.3 1 - 1581 158 ASN N N 117.01 0.3 1 - 1582 158 ASN ND2 N 111.70 0.3 1 - 1583 159 ALA H H 8.56 0.02 1 - 1584 159 ALA HA H 4.81 0.02 1 - 1585 159 ALA HB H 0.94 0.02 1 - 1586 159 ALA C C 174.68 0.3 1 - 1587 159 ALA CA C 49.97 0.3 1 - 1588 159 ALA CB C 24.17 0.3 1 - 1589 159 ALA N N 117.11 0.3 1 - 1590 160 PHE H H 8.72 0.02 1 - 1591 160 PHE HA H 5.35 0.02 1 - 1592 160 PHE HB3 H 3.29 0.02 1 - 1593 160 PHE HD1 H 6.88 0.02 1 - 1594 160 PHE HE1 H 7.36 0.02 1 - 1595 160 PHE C C 174.48 0.3 1 - 1596 160 PHE CA C 56.87 0.3 1 - 1597 160 PHE CB C 42.17 0.3 1 - 1598 160 PHE N N 116.91 0.3 1 - 1599 161 TYR HA H 4.81 0.02 1 - 1600 161 TYR HB2 H 2.88 0.02 2 - 1601 161 TYR HB3 H 2.65 0.02 2 - 1602 161 TYR HD1 H 7.08 0.02 1 - 1603 161 TYR C C 176.98 0.3 1 - 1604 161 TYR CA C 58.17 0.3 1 - 1605 161 TYR CB C 40.67 0.3 1 - 1606 162 GLN H H 9.77 0.02 1 - 1607 162 GLN HA H 4.78 0.02 1 - 1608 162 GLN HB2 H 2.24 0.02 2 - 1609 162 GLN HB3 H 1.87 0.02 2 - 1610 162 GLN HE21 H 7.55 0.02 1 - 1611 162 GLN HE22 H 6.78 0.02 1 - 1612 162 GLN C C 174.48 0.3 1 - 1613 162 GLN CA C 52.57 0.3 1 - 1614 162 GLN CB C 31.87 0.3 1 - 1615 162 GLN N N 124.41 0.3 1 - 1616 162 GLN NE2 N 114.00 0.3 1 - 1617 163 ALA H H 8.50 0.02 1 - 1618 163 ALA HA H 4.96 0.02 1 - 1619 163 ALA HB H 1.08 0.02 1 - 1620 163 ALA C C 177.38 0.3 1 - 1621 163 ALA CA C 52.17 0.3 1 - 1622 163 ALA CB C 17.37 0.3 1 - 1623 163 ALA N N 127.21 0.3 1 - 1624 164 ILE H H 10.00 0.02 1 - 1625 164 ILE HA H 4.33 0.02 1 - 1626 164 ILE HB H 2.35 0.02 1 - 1627 164 ILE HD1 H 1.67 0.02 1 - 1628 164 ILE HG13 H 2.06 0.02 1 - 1629 164 ILE HG2 H 1.06 0.02 1 - 1630 164 ILE C C 173.78 0.3 1 - 1631 164 ILE CA C 62.37 0.3 1 - 1632 164 ILE CB C 40.97 0.3 1 - 1633 164 ILE CD1 C 28.67 0.3 1 - 1634 164 ILE CG1 C 27.77 0.3 1 - 1635 164 ILE CG2 C 20.87 0.3 1 - 1636 164 ILE N N 125.81 0.3 1 - 1637 165 ASP H H 9.99 0.02 1 - 1638 165 ASP HA H 5.15 0.02 1 - 1639 165 ASP HB2 H 2.87 0.02 2 - 1640 165 ASP HB3 H 2.45 0.02 2 - 1641 165 ASP C C 175.08 0.3 1 - 1642 165 ASP CA C 55.47 0.3 1 - 1643 165 ASP CB C 43.17 0.3 1 - 1644 165 ASP N N 129.61 0.3 1 - 1645 166 VAL H H 8.63 0.02 1 - 1646 166 VAL HA H 5.52 0.02 1 - 1647 166 VAL HB H 2.05 0.02 1 - 1648 166 VAL HG1 H 0.90 0.02 1 - 1649 166 VAL HG2 H 0.80 0.02 1 - 1650 166 VAL C C 173.18 0.3 1 - 1651 166 VAL CA C 58.47 0.3 1 - 1652 166 VAL CB C 36.37 0.3 1 - 1653 166 VAL CG1 C 22.67 0.3 1 - 1654 166 VAL CG2 C 18.97 0.3 1 - 1655 166 VAL N N 113.21 0.3 1 - 1656 167 ASN H H 8.90 0.02 1 - 1657 167 ASN HA H 5.23 0.02 1 - 1658 167 ASN HB2 H 2.96 0.02 2 - 1659 167 ASN HB3 H 2.30 0.02 2 - 1660 167 ASN HD21 H 7.10 0.02 1 - 1661 167 ASN HD22 H 6.41 0.02 1 - 1662 167 ASN C C 175.68 0.3 1 - 1663 167 ASN CA C 51.87 0.3 1 - 1664 167 ASN CB C 40.57 0.3 1 - 1665 167 ASN N N 120.11 0.3 1 - 1666 167 ASN ND2 N 109.50 0.3 1 - 1667 168 LEU H H 9.20 0.02 1 - 1668 168 LEU HA H 5.29 0.02 1 - 1669 168 LEU HB2 H 1.70 0.02 2 - 1670 168 LEU HB3 H 1.30 0.02 2 - 1671 168 LEU HD1 H 0.66 0.02 1 - 1672 168 LEU HD2 H 0.59 0.02 1 - 1673 168 LEU HG H 1.46 0.02 1 - 1674 168 LEU C C 177.58 0.3 1 - 1675 168 LEU CA C 53.87 0.3 1 - 1676 168 LEU CB C 44.17 0.3 1 - 1677 168 LEU CD1 C 24.67 0.3 1 - 1678 168 LEU CD2 C 26.97 0.3 1 - 1679 168 LEU CG C 24.77 0.3 1 - 1680 168 LEU N N 125.51 0.3 1 - 1681 169 SER H H 8.48 0.02 1 - 1682 169 SER HA H 4.80 0.02 1 - 1683 169 SER HB2 H 3.96 0.02 2 - 1684 169 SER HB3 H 3.89 0.02 2 - 1685 169 SER C C 172.28 0.3 1 - 1686 169 SER CA C 57.07 0.3 1 - 1687 169 SER CB C 65.57 0.3 1 - 1688 169 SER N N 118.11 0.3 1 - 1689 170 LYS H H 8.03 0.02 1 - 1690 170 LYS HA H 4.32 0.02 1 - 1691 170 LYS HB2 H 1.80 0.02 2 - 1692 170 LYS HB3 H 1.78 0.02 2 - 1693 170 LYS HD2 H 1.71 0.02 1 - 1694 170 LYS HE2 H 3.00 0.02 1 - 1695 170 LYS HG2 H 1.47 0.02 2 - 1696 170 LYS HG3 H 1.44 0.02 2 - 1697 170 LYS C C 182.28 0.3 1 - 1698 170 LYS CA C 58.07 0.3 1 - 1699 170 LYS CB C 33.37 0.3 1 - 1700 170 LYS CD C 29.17 0.3 1 - 1701 170 LYS CE C 41.97 0.3 1 - 1702 170 LYS CG C 24.77 0.3 1 - 1703 170 LYS N N 124.51 0.3 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr17162.str.corr b/train_model/shifts/bmr17162.str.corr deleted file mode 100644 index 23437fc..0000000 --- a/train_model/shifts/bmr17162.str.corr +++ /dev/null @@ -1,1482 +0,0 @@ -data_17162 - -#Corrected using PDB structure: 2IE2C -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -# 85 E H 10.68 8.31 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A 2.53 2.59 N/A 0.16 0.19 -# -#bmr17162.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr17162.str file): -#HA CA CB CO N HN -#N/A +2.56 +2.56 N/A +0.16 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A +/-0.15 +/-0.18 N/A +/-0.26 +/-0.05 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A 0.970 0.989 N/A 0.916 0.763 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A 1.068 1.184 N/A 1.802 0.319 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Backbone 1H, 13C, and 15N Chemical Shift Assignments for a photochromic fluorescent protein Dronpa in the bright state -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Mizuno Hideaki . . - 2 Mal Tapas K. . - 3 Waelchli Markus . . - 4 Fukano Takashi . . - 5 Ikura Mitsuhiko . . - 6 Miyawaki Atsushi . . - - stop_ - - _BMRB_accession_number 17162 - _BMRB_flat_file_name bmr17162.str - _Entry_type new - _Submission_date 2010-09-01 - _Accession_date 2010-09-01 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details 'Dronpa is a photochromic green fluorescent protein.' - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - "1H chemical shifts" 196 - "13C chemical shifts" 392 - "15N chemical shifts" 196 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2010-11-09 original author . - - stop_ - - loop_ - _Related_BMRB_accession_number - _Relationship - - 17163 'photochromic fluorescent protein Dronpa in the dark state' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_citation_1 - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title 'Molecular basis of photochromism of a fluorescent protein revealed by direct (13)C detection under laser illumination.' - _Citation_status published - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID 21052778 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Mizuno Hideaki . . - 2 Mal 'Tapas Kumar' . . - 3 Walchli Markus . . - 4 Fukano Takashi . . - 5 Ikura Mitsuhiko . . - 6 Miyawaki Atsushi . . - - stop_ - - _Journal_abbreviation 'J. Biomol. NMR' - _Journal_name_full 'Journal of biomolecular NMR' - _Journal_volume . - _Journal_issue . - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first . - _Page_last . - _Year 2010 - _Details . - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name Dronpa - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - Dronpa $Dronpa - - stop_ - - _System_molecular_weight . - _System_physical_state native - _System_oligomer_state ? - _System_paramagnetic no - _System_thiol_state . - _Database_query_date . - _Details . - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_Dronpa - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common Dronpa - _Molecular_mass . - _Mol_thiol_state 'all free' - - loop_ - _Biological_function - - 'photochromic fluorescent protein' - - stop_ - - _Details . - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 227 - _Mol_residue_sequence -; -GSHMSVIKPDMKIKLRMEGA -VNGHPFAIEGVGLGKPFEGK -QSMDLKVKEGGPLPFAYDIL -TTVFXNRVFAKYPENIVDYF -KQSFPEGYSWERSMNYEDGG -ICNATNDITLDGDCYIYEIR -FDGVNFPANGPVMQKRTVKW -EPSTEKLYVRDGVLKGDVNM -ALSLEGGGHYRCDFKTTYKA -KKVVQLPDYHFVDHHIEIKS -HDKDYSNVNLHEHAEAHSEL -PRQAK -; - - loop_ - _Residue_seq_code - _Residue_author_seq_code - _Residue_label - - 1 -2 GLY 2 -1 SER 3 0 HIS 4 1 MET 5 2 SER - 6 3 VAL 7 4 ILE 8 5 LYS 9 6 PRO 10 7 ASP - 11 8 MET 12 9 LYS 13 10 ILE 14 11 LYS 15 12 LEU - 16 13 ARG 17 14 MET 18 15 GLU 19 16 GLY 20 17 ALA - 21 18 VAL 22 19 ASN 23 20 GLY 24 21 HIS 25 22 PRO - 26 23 PHE 27 24 ALA 28 25 ILE 29 26 GLU 30 27 GLY - 31 28 VAL 32 29 GLY 33 30 LEU 34 31 GLY 35 32 LYS - 36 33 PRO 37 34 PHE 38 35 GLU 39 36 GLY 40 37 LYS - 41 38 GLN 42 39 SER 43 40 MET 44 41 ASP 45 42 LEU - 46 43 LYS 47 44 VAL 48 45 LYS 49 46 GLU 50 47 GLY - 51 48 GLY 52 49 PRO 53 50 LEU 54 51 PRO 55 52 PHE - 56 53 ALA 57 54 TYR 58 55 ASP 59 56 ILE 60 57 LEU - 61 58 THR 62 59 THR 63 60 VAL 64 61 PHE 65 62 GYC - 66 63 ASN 67 64 ARG 68 65 VAL 69 66 PHE 70 67 ALA - 71 68 LYS 72 69 TYR 73 70 PRO 74 71 GLU 75 72 ASN - 76 73 ILE 77 74 VAL 78 75 ASP 79 76 TYR 80 77 PHE - 81 78 LYS 82 79 GLN 83 80 SER 84 81 PHE 85 82 PRO - 86 83 GLU 87 84 GLY 88 85 TYR 89 86 SER 90 87 TRP - 91 88 GLU 92 89 ARG 93 90 SER 94 91 MET 95 92 ASN - 96 93 TYR 97 94 GLU 98 95 ASP 99 96 GLY 100 97 GLY - 101 98 ILE 102 99 CYS 103 100 ASN 104 101 ALA 105 102 THR - 106 103 ASN 107 104 ASP 108 105 ILE 109 106 THR 110 107 LEU - 111 108 ASP 112 109 GLY 113 110 ASP 114 111 CYS 115 112 TYR - 116 113 ILE 117 114 TYR 118 115 GLU 119 116 ILE 120 117 ARG - 121 118 PHE 122 119 ASP 123 120 GLY 124 121 VAL 125 122 ASN - 126 123 PHE 127 124 PRO 128 125 ALA 129 126 ASN 130 127 GLY - 131 128 PRO 132 129 VAL 133 130 MET 134 131 GLN 135 132 LYS - 136 133 ARG 137 134 THR 138 135 VAL 139 136 LYS 140 137 TRP - 141 138 GLU 142 139 PRO 143 140 SER 144 141 THR 145 142 GLU - 146 143 LYS 147 144 LEU 148 145 TYR 149 146 VAL 150 147 ARG - 151 148 ASP 152 149 GLY 153 150 VAL 154 151 LEU 155 152 LYS - 156 153 GLY 157 154 ASP 158 155 VAL 159 156 ASN 160 157 MET - 161 158 ALA 162 159 LEU 163 160 SER 164 161 LEU 165 162 GLU - 166 163 GLY 167 164 GLY 168 165 GLY 169 166 HIS 170 167 TYR - 171 168 ARG 172 169 CYS 173 170 ASP 174 171 PHE 175 172 LYS - 176 173 THR 177 174 THR 178 175 TYR 179 176 LYS 180 177 ALA - 181 178 LYS 182 179 LYS 183 180 VAL 184 181 VAL 185 182 GLN - 186 183 LEU 187 184 PRO 188 185 ASP 189 186 TYR 190 187 HIS - 191 188 PHE 192 189 VAL 193 190 ASP 194 191 HIS 195 192 HIS - 196 193 ILE 197 194 GLU 198 195 ILE 199 196 LYS 200 197 SER - 201 198 HIS 202 199 ASP 203 200 LYS 204 201 ASP 205 202 TYR - 206 203 SER 207 204 ASN 208 205 VAL 209 206 ASN 210 207 LEU - 211 208 HIS 212 209 GLU 213 210 HIS 214 211 ALA 215 212 GLU - 216 213 ALA 217 214 HIS 218 215 SER 219 216 GLU 220 217 LEU - 221 218 PRO 222 219 ARG 223 220 GLN 224 221 ALA 225 222 LYS - - stop_ - - _Sequence_homology_query_date . - _Sequence_homology_query_revised_last_date . - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - GB AB180726.1 Dronpa . . . . . - PDB 2Z1O Dronpa . . . . . - - stop_ - -save_ - - - ###################### - # Polymer residues # - ###################### - -save_chem_comp_GYC - _Saveframe_category polymer_residue - - _Mol_type 'L-peptide linking' - _Name_common '[(4Z)-2-[(1R)-1-AMINO-2-MERCAPTOETHYL]-4-(4-HYDROXYBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID' - _BMRB_code . - _PDB_code GYC - _Standard_residue_derivative . - _Molecular_mass 321.352 - _Mol_paramagnetic no - _Details -; -Information obtained from PDB's Chemical Component Dictionary -at http://wwpdb-remediation.rutgers.edu/downloads.html -Downloaded on Tue Jun 9 14:25:45 2009 -; - - loop_ - _Atom_name - _PDB_atom_name - _Atom_type - _Atom_chirality - _Atom_charge - _Atom_oxidation_number - _Atom_unpaired_electrons - - N N N . 0 . ? - SG1 SG1 S . 0 . ? - CB1 CB1 C . 0 . ? - CA1 CA1 C . 0 . ? - C1 C1 C . 0 . ? - N2 N2 N . 0 . ? - N3 N3 N . 0 . ? - C2 C2 C . 0 . ? - O2 O2 O . 0 . ? - CA2 CA2 C . 0 . ? - CA3 CA3 C . 0 . ? - CB2 CB2 C . 0 . ? - CG2 CG2 C . 0 . ? - CD1 CD1 C . 0 . ? - CD2 CD2 C . 0 . ? - CE1 CE1 C . 0 . ? - CE2 CE2 C . 0 . ? - CZ CZ C . 0 . ? - OH OH O . 0 . ? - C C C . 0 . ? - O O O . 0 . ? - OXT OXT O . 0 . ? - HXT HXT H . 0 . ? - HN1 HN1 H . 0 . ? - HN2 HN2 H . 0 . ? - HG1 HG1 H . 0 . ? - HB11 HB11 H . 0 . ? - HB12 HB12 H . 0 . ? - HA1 HA1 H . 0 . ? - HA31 HA31 H . 0 . ? - HA32 HA32 H . 0 . ? - HB2 HB2 H . 0 . ? - HD1 HD1 H . 0 . ? - HD2 HD2 H . 0 . ? - HE1 HE1 H . 0 . ? - HE2 HE2 H . 0 . ? - HOH HOH H . 0 . ? - - stop_ - - loop_ - _Bond_order - _Bond_atom_one_atom_name - _Bond_atom_two_atom_name - _PDB_bond_atom_one_atom_name - _PDB_bond_atom_two_atom_name - - SING N CA1 ? ? - SING N HN1 ? ? - SING N HN2 ? ? - SING SG1 CB1 ? ? - SING SG1 HG1 ? ? - SING CB1 CA1 ? ? - SING CB1 HB11 ? ? - SING CB1 HB12 ? ? - SING CA1 C1 ? ? - SING CA1 HA1 ? ? - DOUB C1 N2 ? ? - SING C1 N3 ? ? - SING N2 CA2 ? ? - SING N3 C2 ? ? - SING N3 CA3 ? ? - DOUB C2 O2 ? ? - SING C2 CA2 ? ? - DOUB CA2 CB2 ? ? - SING CA3 C ? ? - SING CA3 HA31 ? ? - SING CA3 HA32 ? ? - SING CB2 CG2 ? ? - SING CB2 HB2 ? ? - DOUB CG2 CD1 ? ? - SING CG2 CD2 ? ? - SING CD1 CE1 ? ? - SING CD1 HD1 ? ? - DOUB CD2 CE2 ? ? - SING CD2 HD2 ? ? - DOUB CE1 CZ ? ? - SING CE1 HE1 ? ? - SING CE2 CZ ? ? - SING CE2 HE2 ? ? - SING CZ OH ? ? - SING OH HOH ? ? - DOUB C O ? ? - SING C OXT ? ? - SING OXT HXT ? ? - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $Dronpa 'stony corals' 301887 Eukaryota Metazoa Echinophyllia . - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $Dronpa 'recombinant technology' . Escherichia coli . pET28a - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $Dronpa 2.3 mM '[U-99% 13C; U-99% 15N]' - H2O 98 % 'natural abundance' - D2O 2 % 'natural abundance' - 'phosphate buffer' 20 mM 'natural abundance' - NaCl 50 mM 'natural abundance' - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_TOPSPIN - _Saveframe_category software - - _Name TOPSPIN - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Bruker Biospin' . . - - stop_ - - loop_ - _Task - - collection - processing - - stop_ - - _Details . - -save_ - - -save_CARA - _Saveframe_category software - - _Name CARA - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Keller and Wuthrich' . . - - stop_ - - loop_ - _Task - - 'chemical shift assignment' - - stop_ - - _Details . - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 600 - _Details . - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_2D_1H-15N_HSQC_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $sample_1 - -save_ - - -save_3D_CBCA(CO)NH_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D CBCA(CO)NH' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCACB_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCACB' - _Sample_label $sample_1 - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 300 . K - pH 7.5 . pH - pressure 1 . atm - 'ionic strength' 96.4 . mM - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 - DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 - DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# The values other than 1 are used for those atoms with different # -# chemical shifts that cannot be assigned to stereospecific atoms # -# or to specific residues or chains. # -# # -# Index Value Definition # -# # -# 1 Unique (including isolated methyl protons, # -# geminal atoms, and geminal methyl # -# groups with identical chemical shifts) # -# (e.g. ILE HD11, HD12, HD13 protons) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups (e.g. ASP HB2 and HB3 # -# protons, LEU CD1 and CD2 carbons, or # -# LEU HD11, HD12, HD13 and HD21, HD22, # -# HD23 methyl protons) # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. TYR HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. LYS HG and # -# HD protons or TRP HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # -# 6 Intermolecular ambiguities (e.g. ASP 31 CA # -# in monomer 1 and ASP 31 CA in monomer 2 # -# of an asymmetrical homodimer, duplex # -# DNA assignments, or other assignments # -# that may apply to atoms in one or more # -# molecule in the molecular assembly) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Experiment_label - - '2D 1H-15N HSQC' - '3D CBCA(CO)NH' - '3D HNCACB' - - stop_ - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name Dronpa - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 3 VAL H H 7.90 0.02 1 - 2 3 VAL CA C 61.95 0.02 1 - 3 3 VAL CB C 31.61 0.02 1 - 4 3 VAL N N 117.56 0.02 1 - 5 4 ILE H H 7.77 0.02 1 - 6 4 ILE CA C 59.08 0.02 1 - 7 4 ILE CB C 35.60 0.02 1 - 9 5 LYS H H 7.84 0.02 1 - 10 5 LYS CA C 53.09 0.02 1 - 11 5 LYS CB C 32.98 0.02 1 - 12 5 LYS N N 128.65 0.003 1 - 13 6 PRO CA C 64.52 0.02 1 - 14 6 PRO CB C 31.89 0.02 1 - 15 7 ASP H H 7.04 0.02 1 - 16 7 ASP CA C 53.00 0.02 1 - 17 7 ASP CB C 42.96 0.02 1 - 18 7 ASP N N 112.76 0.02 1 - 19 8 MET H H 9.08 0.001 1 - 20 8 MET CA C 54.11 0.02 1 - 21 8 MET CB C 37.13 0.02 1 - 22 8 MET N N 119.77 0.003 1 - 23 9 LYS H H 8.69 0.02 1 - 24 9 LYS CA C 55.73 0.02 1 - 25 9 LYS CB C 35.17 0.02 1 - 26 9 LYS N N 122.04 0.005 1 - 27 10 ILE H H 7.83 0.02 1 - 28 10 ILE CA C 60.89 0.02 1 - 29 10 ILE CB C 44.51 0.02 1 - 30 10 ILE N N 119.42 0.002 1 - 31 11 LYS H H 8.89 0.02 1 - 32 11 LYS CA C 56.17 0.02 1 - 33 11 LYS CB C 36.31 0.02 1 - 34 11 LYS N N 129.10 0.003 1 - 35 12 LEU H H 8.57 0.02 1 - 36 12 LEU CA C 52.98 0.02 1 - 37 12 LEU CB C 48.17 0.02 1 - 38 12 LEU N N 117.76 0.02 1 - 39 13 ARG H H 7.58 0.02 1 - 43 14 MET H H 9.50 0.02 1 - 44 14 MET CA C 53.36 0.02 1 - 46 14 MET N N 126.48 0.02 1 - 47 16 GLY H H 7.69 0.02 1 - 48 16 GLY CA C 46.34 0.02 1 - 49 16 GLY N N 108.74 0.02 1 - 50 17 ALA H H 8.08 0.02 1 - 51 17 ALA CA C 52.08 0.02 1 - 52 17 ALA CB C 21.41 0.02 1 - 53 17 ALA N N 119.57 0.005 1 - 54 18 VAL H H 8.08 0.02 1 - 55 18 VAL CA C 60.71 0.02 1 - 57 18 VAL N N 119.48 0.02 1 - 58 19 ASN H H 9.34 0.02 1 - 59 19 ASN CA C 53.43 0.02 1 - 60 19 ASN CB C 36.04 0.02 1 - 61 19 ASN N N 129.53 0.02 1 - 62 20 GLY H H 9.02 0.02 1 - 63 20 GLY CA C 44.81 0.02 1 - 65 21 HIS H H 8.28 0.02 1 - 66 21 HIS CA C 53.98 0.02 1 - 67 21 HIS CB C 31.16 0.02 1 - 68 21 HIS N N 123.96 0.02 1 - 69 22 PRO CA C 61.43 0.02 1 - 70 22 PRO CB C 32.33 0.02 1 - 71 23 PHE H H 8.40 0.02 1 - 72 23 PHE CA C 56.50 0.02 1 - 73 23 PHE CB C 41.61 0.02 1 - 74 23 PHE N N 114.80 0.001 1 - 75 24 ALA H H 8.65 0.02 1 - 76 24 ALA CA C 51.93 0.02 1 - 77 24 ALA CB C 22.07 0.02 1 - 78 24 ALA N N 120.40 0.02 1 - 79 25 ILE H H 9.30 0.02 1 - 80 25 ILE CA C 60.18 0.02 1 - 82 25 ILE N N 123.79 0.02 1 - 83 26 GLU H H 8.76 0.02 1 - 84 26 GLU CA C 54.13 0.02 1 - 85 26 GLU CB C 33.48 0.02 1 - 86 26 GLU N N 124.78 0.02 1 - 87 27 GLY H H 8.30 0.02 1 - 88 27 GLY CA C 45.19 0.02 1 - 89 27 GLY N N 106.58 0.02 1 - 90 28 VAL H H 8.27 0.02 1 - 91 28 VAL CA C 59.75 0.02 1 - 92 28 VAL CB C 35.53 0.02 1 - 93 28 VAL N N 117.56 0.02 1 - 94 29 GLY H H 8.97 0.02 1 - 95 29 GLY CA C 45.55 0.02 1 - 96 29 GLY N N 111.25 0.02 1 - 97 30 LEU H H 8.86 0.001 1 - 98 30 LEU CA C 54.62 0.02 1 - 99 30 LEU CB C 45.19 0.02 1 - 100 30 LEU N N 122.89 0.009 1 - 101 31 GLY H H 9.23 0.02 1 - 102 31 GLY CA C 45.33 0.02 1 - 104 32 LYS H H 9.03 0.02 1 - 105 32 LYS CA C 52.45 0.02 1 - 106 32 LYS CB C 34.53 0.02 1 - 107 32 LYS N N 121.32 0.001 1 - 108 33 PRO CA C 65.73 0.02 1 - 109 33 PRO CB C 33.05 0.02 1 - 110 34 PHE H H 8.46 0.02 1 - 111 34 PHE CA C 58.93 0.02 1 - 113 34 PHE N N 110.12 0.004 1 - 114 35 GLU H H 7.14 0.02 1 - 115 35 GLU CA C 55.67 0.02 1 - 116 35 GLU CB C 30.75 0.02 1 - 117 35 GLU N N 114.65 0.02 1 - 118 36 GLY H H 7.82 0.02 1 - 119 36 GLY CA C 45.73 0.02 1 - 120 36 GLY N N 105.88 0.02 1 - 121 37 LYS H H 7.09 0.02 1 - 122 37 LYS CA C 54.65 0.02 1 - 123 37 LYS CB C 37.15 0.02 1 - 124 37 LYS N N 115.05 0.02 1 - 125 38 GLN H H 8.23 0.02 1 - 126 38 GLN CA C 54.89 0.02 1 - 127 38 GLN CB C 30.85 0.02 1 - 128 38 GLN N N 115.89 0.002 1 - 129 39 SER H H 8.56 0.02 1 - 130 39 SER CA C 56.71 0.02 1 - 131 39 SER CB C 65.52 0.02 1 - 132 39 SER N N 114.52 0.02 1 - 133 40 MET H H 8.75 0.02 1 - 134 40 MET CA C 54.58 0.02 1 - 135 40 MET CB C 35.59 0.02 1 - 136 40 MET N N 115.76 0.02 1 - 137 41 ASP H H 8.85 0.02 1 - 138 41 ASP CA C 54.17 0.02 1 - 139 41 ASP CB C 43.51 0.02 1 - 140 41 ASP N N 120.92 0.02 1 - 141 42 LEU H H 9.45 0.02 1 - 142 42 LEU CA C 53.90 0.02 1 - 143 42 LEU CB C 44.19 0.02 1 - 144 42 LEU N N 125.56 0.02 1 - 145 43 LYS H H 9.33 0.02 1 - 146 43 LYS CA C 54.05 0.02 1 - 147 43 LYS CB C 36.09 0.02 1 - 148 43 LYS N N 124.79 0.02 1 - 149 44 VAL H H 8.61 0.02 1 - 150 44 VAL CA C 63.96 0.02 1 - 151 44 VAL CB C 31.79 0.02 1 - 152 44 VAL N N 126.40 0.02 1 - 153 45 LYS H H 9.03 0.02 1 - 154 45 LYS CA C 55.06 0.02 1 - 156 45 LYS N N 129.70 0.02 1 - 157 46 GLU H H 8.06 0.02 1 - 158 46 GLU CA C 55.04 0.02 1 - 160 46 GLU N N 117.51 0.002 1 - 161 47 GLY H H 8.86 0.02 1 - 164 48 GLY H H 8.54 0.02 1 - 167 51 PRO CA C 62.61 0.02 1 - 168 51 PRO CB C 30.19 0.02 1 - 169 52 PHE H H 5.67 0.02 1 - 170 52 PHE CA C 52.80 0.02 1 - 171 52 PHE CB C 42.09 0.02 1 - 172 52 PHE N N 111.09 0.02 1 - 173 53 ALA H H 7.94 0.02 1 - 174 53 ALA CA C 52.34 0.02 1 - 175 53 ALA CB C 20.49 0.02 1 - 176 53 ALA N N 120.75 0.02 1 - 177 54 TYR H H 7.76 0.02 1 - 178 54 TYR CA C 60.86 0.02 1 - 179 54 TYR CB C 38.96 0.02 1 - 180 54 TYR N N 128.59 0.02 1 - 181 55 ASP H H 7.70 0.001 1 - 182 55 ASP CA C 57.62 0.02 1 - 183 55 ASP CB C 41.69 0.02 1 - 184 55 ASP N N 111.32 0.003 1 - 185 56 ILE H H 7.25 0.001 1 - 186 56 ILE CA C 65.02 0.02 1 - 187 56 ILE CB C 37.09 0.02 1 - 188 56 ILE N N 110.22 0.003 1 - 189 57 LEU H H 8.59 0.02 1 - 190 57 LEU CA C 55.15 0.02 1 - 191 57 LEU CB C 43.46 0.02 1 - 192 57 LEU N N 121.01 0.02 1 - 193 58 THR H H 7.27 0.02 1 - 194 58 THR CA C 66.99 0.02 1 - 195 58 THR CB C 66.82 0.02 1 - 196 58 THR N N 107.89 0.02 1 - 197 59 THR H H 7.76 0.003 1 - 198 59 THR CA C 62.68 0.02 1 - 199 59 THR CB C 67.63 0.02 1 - 200 59 THR N N 109.85 0.02 1 - 201 60 VAL H H 7.36 0.02 1 - 202 60 VAL CA C 63.65 0.02 1 - 203 60 VAL CB C 29.41 0.02 1 - 204 60 VAL N N 123.79 0.02 1 - 205 61 PHE H H 6.14 0.02 1 - 209 62 GYC H H 7.44 0.02 1 - 213 65 ASN H H 9.18 0.001 1 - 214 65 ASN CA C 52.57 0.02 1 - 215 65 ASN CB C 38.12 0.02 1 - 216 65 ASN N N 115.29 0.02 1 - 217 66 ARG H H 7.04 0.02 1 - 218 66 ARG CA C 52.53 0.02 1 - 219 66 ARG CB C 26.11 0.02 1 - 220 66 ARG N N 132.90 0.02 1 - 221 67 VAL H H 6.58 0.02 1 - 222 67 VAL CA C 63.61 0.02 1 - 223 67 VAL CB C 31.89 0.02 1 - 224 67 VAL N N 116.22 0.02 1 - 225 68 PHE H H 6.80 0.02 1 - 226 68 PHE CA C 56.30 0.02 1 - 227 68 PHE CB C 36.47 0.02 1 - 228 68 PHE N N 116.10 0.02 1 - 229 69 ALA H H 7.82 0.02 1 - 230 69 ALA CA C 51.62 0.02 1 - 231 69 ALA CB C 19.80 0.02 1 - 232 69 ALA N N 125.33 0.02 1 - 233 70 LYS H H 8.13 0.02 1 - 234 70 LYS CA C 56.16 0.02 1 - 235 70 LYS CB C 32.68 0.02 1 - 237 71 TYR H H 9.24 0.02 1 - 238 71 TYR CA C 55.95 0.02 1 - 239 71 TYR CB C 40.64 0.02 1 - 240 71 TYR N N 134.27 0.02 1 - 241 72 PRO CA C 61.80 0.02 1 - 242 72 PRO CB C 32.39 0.02 1 - 243 73 GLU H H 8.79 0.02 1 - 244 73 GLU CA C 58.38 0.02 1 - 245 73 GLU CB C 29.24 0.02 1 - 246 73 GLU N N 117.58 0.02 1 - 247 74 ASN H H 7.97 0.001 1 - 248 74 ASN CA C 52.62 0.02 1 - 249 74 ASN CB C 37.00 0.02 1 - 250 74 ASN N N 112.02 0.02 1 - 251 75 ILE H H 7.27 0.02 1 - 252 75 ILE CA C 60.58 0.02 1 - 253 75 ILE CB C 41.10 0.02 1 - 254 75 ILE N N 120.78 0.002 1 - 255 76 VAL H H 8.04 0.02 1 - 256 76 VAL CA C 63.95 0.02 1 - 257 76 VAL CB C 31.60 0.02 1 - 258 76 VAL N N 128.00 0.001 1 - 259 77 ASP H H 8.15 0.02 1 - 260 77 ASP CA C 50.86 0.02 1 - 261 77 ASP CB C 39.87 0.02 1 - 262 77 ASP N N 127.66 0.02 1 - 263 78 TYR H H 8.73 0.02 1 - 264 78 TYR CA C 59.85 0.02 1 - 265 78 TYR CB C 41.03 0.02 1 - 266 78 TYR N N 126.50 0.02 1 - 267 79 PHE H H 6.65 0.02 1 - 268 79 PHE CA C 59.52 0.02 1 - 269 79 PHE CB C 37.57 0.02 1 - 270 79 PHE N N 111.04 0.02 1 - 271 80 LYS H H 8.17 0.02 1 - 272 80 LYS CA C 61.01 0.02 1 - 273 80 LYS CB C 30.77 0.02 1 - 274 80 LYS N N 120.11 0.005 1 - 275 81 GLN H H 6.82 0.02 1 - 276 81 GLN CA C 57.77 0.02 1 - 277 81 GLN CB C 31.34 0.02 1 - 278 81 GLN N N 113.12 0.02 1 - 279 82 SER H H 6.96 0.02 1 - 280 82 SER CA C 61.32 0.02 1 - 281 82 SER CB C 62.90 0.02 1 - 283 83 PHE H H 6.83 0.02 1 - 284 83 PHE CA C 59.37 0.02 1 - 285 83 PHE CB C 38.58 0.02 1 - 286 83 PHE N N 120.29 0.02 1 - 287 84 PRO CA C 63.95 0.02 1 - 289 85 GLU H H 10.48 0.02 1 - 290 85 GLU CA C 62.40 0.02 1 - 291 85 GLU CB C 27.81 0.02 1 - 292 85 GLU N N 126.50 0.02 1 - 293 86 GLY H H 8.19 0.02 1 - 294 86 GLY CA C 43.73 0.02 1 - 295 86 GLY N N 103.38 0.02 1 - 296 87 TYR H H 7.72 0.02 1 - 297 87 TYR CA C 55.12 0.02 1 - 298 87 TYR CB C 39.70 0.02 1 - 299 87 TYR N N 112.23 0.02 1 - 300 88 SER H H 8.76 0.02 1 - 301 88 SER CA C 55.67 0.02 1 - 302 88 SER CB C 67.26 0.02 1 - 303 88 SER N N 113.63 0.02 1 - 304 89 TRP H H 8.79 0.02 1 - 305 89 TRP CA C 54.54 0.02 1 - 306 89 TRP CB C 34.33 0.02 1 - 307 89 TRP N N 114.73 0.02 1 - 308 90 GLU H H 8.62 0.02 1 - 309 90 GLU CA C 54.62 0.02 1 - 310 90 GLU CB C 32.92 0.02 1 - 311 90 GLU N N 119.76 0.02 1 - 312 91 ARG H H 9.46 0.02 1 - 313 91 ARG CA C 53.93 0.02 1 - 314 91 ARG CB C 38.71 0.02 1 - 315 91 ARG N N 125.59 0.02 1 - 316 92 SER H H 8.67 0.02 1 - 320 93 MET H H 8.71 0.02 1 - 321 93 MET CA C 54.98 0.02 1 - 322 93 MET CB C 35.16 0.02 1 - 323 93 MET N N 124.44 0.013 1 - 324 95 TYR H H 9.09 0.001 1 - 325 95 TYR CA C 59.37 0.02 1 - 326 95 TYR CB C 40.12 0.02 1 - 327 95 TYR N N 126.53 0.02 1 - 328 96 GLU H H 8.09 0.02 1 - 329 96 GLU CA C 58.82 0.02 1 - 331 96 GLU N N 117.76 0.02 1 - 332 97 ASP H H 8.00 0.02 1 - 333 97 ASP CA C 52.03 0.02 1 - 335 97 ASP N N 117.62 0.02 1 - 336 98 GLY H H 7.87 0.02 1 - 337 98 GLY CA C 44.76 0.02 1 - 338 98 GLY N N 107.18 0.02 1 - 339 99 GLY H H 6.91 0.02 1 - 340 99 GLY CA C 45.28 0.02 1 - 341 99 GLY N N 104.35 0.02 1 - 342 100 ILE H H 8.44 0.02 1 - 343 100 ILE CA C 59.96 0.02 1 - 344 100 ILE CB C 41.52 0.02 1 - 345 100 ILE N N 125.08 0.005 1 - 346 101 CYS H H 9.09 0.02 1 - 347 101 CYS CA C 54.61 0.02 1 - 348 101 CYS CB C 30.85 0.02 1 - 349 101 CYS N N 121.72 0.001 1 - 350 102 ASN H H 8.90 0.02 1 - 351 102 ASN CA C 52.00 0.02 1 - 352 102 ASN CB C 42.24 0.02 1 - 353 102 ASN N N 122.34 0.02 1 - 354 103 ALA H H 8.76 0.02 1 - 355 103 ALA CA C 49.99 0.02 1 - 356 103 ALA CB C 25.00 0.02 1 - 357 103 ALA N N 123.53 0.02 1 - 358 104 THR H H 8.54 0.02 1 - 359 104 THR CA C 59.23 0.02 1 - 360 104 THR CB C 71.51 0.02 1 - 361 104 THR N N 111.76 0.02 1 - 362 105 ASN H H 7.39 0.02 1 - 363 105 ASN CA C 50.72 0.02 1 - 364 105 ASN CB C 38.59 0.02 1 - 365 105 ASN N N 117.12 0.02 1 - 366 106 ASP H H 8.03 0.02 1 - 367 106 ASP CA C 54.08 0.02 1 - 368 106 ASP CB C 43.28 0.02 1 - 369 106 ASP N N 127.97 0.002 1 - 370 107 ILE H H 8.04 0.02 1 - 371 107 ILE CA C 61.89 0.02 1 - 372 107 ILE CB C 38.61 0.02 1 - 373 107 ILE N N 126.28 0.001 1 - 374 108 THR H H 9.15 0.02 1 - 375 108 THR CA C 59.64 0.02 1 - 376 108 THR CB C 72.16 0.02 1 - 377 108 THR N N 119.82 0.02 1 - 378 109 LEU H H 8.96 0.02 1 - 379 109 LEU CA C 54.12 0.02 1 - 381 109 LEU N N 122.41 0.02 1 - 382 110 ASP H H 8.91 0.02 1 - 383 110 ASP CA C 52.47 0.02 1 - 384 110 ASP CB C 41.90 0.02 1 - 385 110 ASP N N 128.35 0.02 1 - 386 111 GLY H H 8.93 0.02 1 - 387 111 GLY CA C 47.45 0.02 1 - 388 111 GLY N N 116.44 0.02 1 - 389 112 ASP H H 8.26 0.02 1 - 390 112 ASP CA C 52.57 0.02 1 - 391 112 ASP CB C 39.89 0.02 1 - 392 112 ASP N N 127.10 0.02 1 - 393 113 CYS H H 7.71 0.02 1 - 394 113 CYS CA C 56.22 0.02 1 - 395 113 CYS CB C 29.15 0.02 1 - 396 113 CYS N N 120.21 0.02 1 - 397 114 TYR H H 9.12 0.02 1 - 398 114 TYR CA C 58.62 0.02 1 - 399 114 TYR CB C 40.93 0.02 1 - 400 114 TYR N N 128.45 0.003 1 - 401 115 ILE H H 9.12 0.02 1 - 402 115 ILE CA C 59.23 0.02 1 - 403 115 ILE CB C 38.09 0.02 1 - 404 115 ILE N N 123.83 0.005 1 - 405 116 TYR H H 8.67 0.02 1 - 409 117 GLU H H 8.47 0.02 1 - 410 117 GLU CA C 56.11 0.02 1 - 411 117 GLU CB C 31.13 0.02 1 - 412 117 GLU N N 126.50 0.02 1 - 413 119 ARG H H 8.30 0.02 1 - 414 119 ARG CA C 53.20 0.02 1 - 415 119 ARG CB C 31.59 0.02 1 - 416 119 ARG N N 129.77 0.02 1 - 417 120 PHE H H 8.32 0.02 1 - 418 120 PHE CA C 56.63 0.02 1 - 420 120 PHE N N 126.92 0.02 1 - 421 121 ASP H H 8.33 0.02 1 - 422 121 ASP CA C 53.76 0.02 1 - 423 121 ASP CB C 44.87 0.02 1 - 424 121 ASP N N 126.54 0.02 1 - 425 122 GLY H H 9.43 0.02 1 - 426 122 GLY CA C 46.06 0.02 1 - 427 122 GLY N N 110.89 0.02 1 - 428 123 VAL H H 9.31 0.02 1 - 429 123 VAL CA C 59.71 0.02 1 - 430 123 VAL CB C 36.15 0.02 1 - 431 123 VAL N N 122.14 0.02 1 - 432 124 ASN H H 8.63 0.02 1 - 436 125 PHE H H 8.56 0.02 1 - 440 128 ASN H H 8.04 0.001 1 - 441 128 ASN CA C 51.41 0.02 1 - 442 128 ASN CB C 37.28 0.02 1 - 444 129 GLY H H 7.26 0.02 1 - 445 129 GLY CA C 44.83 0.02 1 - 446 129 GLY N N 105.69 0.02 1 - 447 130 PRO CA C 63.69 0.02 1 - 448 130 PRO CB C 31.93 0.02 1 - 449 131 VAL H H 6.60 0.02 1 - 450 131 VAL CA C 65.40 0.02 1 - 451 131 VAL CB C 30.83 0.02 1 - 452 131 VAL N N 116.73 0.02 1 - 453 132 MET H H 8.96 0.02 1 - 454 132 MET CA C 54.67 0.02 1 - 455 132 MET CB C 27.78 0.02 1 - 456 132 MET N N 119.42 0.02 1 - 457 133 GLN H H 7.48 0.02 1 - 458 133 GLN CA C 54.68 0.02 1 - 459 133 GLN CB C 27.76 0.02 1 - 460 133 GLN N N 111.93 0.02 1 - 461 134 LYS H H 7.19 0.001 1 - 462 134 LYS CA C 57.94 0.02 1 - 463 134 LYS CB C 28.11 0.02 1 - 464 134 LYS N N 116.13 0.02 1 - 465 135 ARG H H 8.38 0.02 1 - 466 135 ARG CA C 54.69 0.02 1 - 467 135 ARG CB C 30.81 0.02 1 - 468 135 ARG N N 115.54 0.002 1 - 469 136 THR H H 7.86 0.001 1 - 470 136 THR CA C 61.38 0.02 1 - 471 136 THR CB C 68.17 0.02 1 - 472 136 THR N N 111.24 0.02 1 - 473 137 VAL H H 8.72 0.02 1 - 474 137 VAL CA C 64.26 0.02 1 - 475 137 VAL CB C 32.81 0.02 1 - 476 137 VAL N N 120.78 0.02 1 - 477 138 LYS H H 6.92 0.02 1 - 478 138 LYS CA C 55.56 0.02 1 - 479 138 LYS CB C 32.84 0.02 1 - 480 138 LYS N N 112.34 0.02 1 - 481 139 TRP H H 8.65 0.001 1 - 482 139 TRP CA C 56.81 0.02 1 - 483 139 TRP CB C 29.97 0.02 1 - 485 140 GLU H H 9.05 0.02 1 - 486 140 GLU CA C 54.23 0.02 1 - 487 140 GLU CB C 28.06 0.02 1 - 488 140 GLU N N 123.38 0.001 1 - 489 141 PRO CA C 64.09 0.02 1 - 490 141 PRO CB C 31.39 0.02 1 - 491 142 SER H H 8.54 0.02 1 - 492 142 SER CA C 57.00 0.02 1 - 493 142 SER CB C 68.69 0.02 1 - 494 142 SER N N 120.42 0.02 1 - 495 143 THR H H 8.34 0.02 1 - 496 143 THR CA C 62.40 0.02 1 - 497 143 THR CB C 71.25 0.02 1 - 498 143 THR N N 116.10 0.02 1 - 499 144 GLU H H 9.75 0.02 1 - 500 144 GLU CA C 53.96 0.02 1 - 501 144 GLU CB C 32.31 0.02 1 - 502 144 GLU N N 130.96 0.02 1 - 503 145 LYS H H 9.04 0.001 1 - 504 145 LYS CA C 55.66 0.02 1 - 505 145 LYS CB C 33.49 0.02 1 - 506 145 LYS N N 129.05 0.003 1 - 507 146 LEU H H 8.61 0.001 1 - 508 146 LEU CA C 54.75 0.02 1 - 509 146 LEU CB C 42.30 0.02 1 - 510 146 LEU N N 127.09 0.02 1 - 511 147 TYR H H 8.32 0.02 1 - 512 147 TYR CA C 55.09 0.02 1 - 513 147 TYR CB C 39.11 0.02 1 - 514 147 TYR N N 115.85 0.02 1 - 515 148 VAL H H 8.81 0.001 1 - 519 149 ARG H H 8.62 0.02 1 - 520 149 ARG CA C 54.98 0.02 1 - 522 149 ARG N N 127.59 0.003 1 - 523 151 GLY H H 8.22 0.02 1 - 524 151 GLY CA C 45.27 0.02 1 - 525 151 GLY N N 102.28 0.02 1 - 526 152 VAL H H 7.66 0.02 1 - 527 152 VAL CA C 59.74 0.02 1 - 528 152 VAL CB C 33.98 0.02 1 - 529 152 VAL N N 117.40 0.02 1 - 530 153 LEU H H 7.90 0.02 1 - 531 153 LEU CA C 53.81 0.02 1 - 533 153 LEU N N 123.87 0.02 1 - 534 154 LYS H H 8.98 0.02 1 - 535 154 LYS CA C 52.79 0.02 1 - 536 154 LYS CB C 33.68 0.02 1 - 537 154 LYS N N 127.40 0.02 1 - 538 155 GLY H H 8.51 0.02 1 - 539 155 GLY CA C 45.34 0.02 1 - 540 155 GLY N N 102.83 0.02 1 - 541 156 ASP H H 9.49 0.02 1 - 542 156 ASP CA C 52.56 0.02 1 - 543 156 ASP CB C 43.69 0.02 1 - 544 156 ASP N N 130.67 0.02 1 - 545 157 VAL H H 8.46 0.02 1 - 546 157 VAL CA C 60.94 0.02 1 - 547 157 VAL CB C 34.98 0.02 1 - 548 157 VAL N N 119.62 0.02 1 - 549 158 ASN H H 8.96 0.02 1 - 550 158 ASN CA C 53.13 0.02 1 - 551 158 ASN CB C 38.09 0.02 1 - 552 158 ASN N N 128.25 0.02 1 - 553 159 MET H H 8.46 0.001 1 - 554 159 MET CA C 52.68 0.02 1 - 555 159 MET CB C 36.67 0.02 1 - 556 159 MET N N 123.41 0.02 1 - 557 160 ALA H H 9.46 0.02 1 - 558 160 ALA CA C 52.29 0.02 1 - 559 160 ALA CB C 21.36 0.02 1 - 560 160 ALA N N 123.69 0.02 1 - 561 161 LEU H H 9.28 0.02 1 - 562 161 LEU CA C 53.13 0.02 1 - 563 161 LEU CB C 42.87 0.02 1 - 564 161 LEU N N 126.38 0.02 1 - 565 162 SER H H 9.01 0.02 1 - 566 162 SER CA C 58.23 0.02 1 - 567 162 SER CB C 63.56 0.02 1 - 568 162 SER N N 119.71 0.02 1 - 569 163 LEU H H 7.64 0.02 1 - 573 164 GLU H H 8.38 0.02 1 - 574 164 GLU CA C 57.77 0.02 1 - 576 164 GLU N N 124.08 0.02 1 - 577 166 GLY H H 7.75 0.02 1 - 578 166 GLY CA C 44.02 0.02 1 - 579 166 GLY N N 108.54 0.02 1 - 580 167 GLY H H 7.96 0.02 1 - 581 167 GLY CA C 43.80 0.02 1 - 582 167 GLY N N 107.40 0.02 1 - 583 168 HIS H H 8.40 0.02 1 - 584 168 HIS CA C 56.29 0.02 1 - 585 168 HIS CB C 35.16 0.02 1 - 586 168 HIS N N 115.40 0.002 1 - 587 169 TYR H H 9.13 0.02 1 - 588 169 TYR CA C 54.66 0.02 1 - 589 169 TYR CB C 41.74 0.02 1 - 590 169 TYR N N 126.30 0.02 1 - 591 170 ARG H H 9.72 0.02 1 - 592 170 ARG CA C 56.73 0.02 1 - 593 170 ARG CB C 31.71 0.02 1 - 594 170 ARG N N 128.09 0.02 1 - 595 171 CYS H H 8.16 0.02 1 - 596 171 CYS CA C 56.81 0.02 1 - 597 171 CYS CB C 32.22 0.02 1 - 598 171 CYS N N 118.18 0.02 1 - 599 172 ASP H H 8.23 0.02 1 - 600 172 ASP CA C 53.57 0.02 1 - 601 172 ASP CB C 42.58 0.02 1 - 602 172 ASP N N 127.91 0.02 1 - 603 173 PHE H H 9.03 0.02 1 - 604 173 PHE CA C 54.40 0.02 1 - 605 173 PHE CB C 40.15 0.02 1 - 606 173 PHE N N 126.63 0.005 1 - 607 174 LYS H H 8.37 0.02 1 - 608 174 LYS CA C 56.26 0.02 1 - 609 174 LYS CB C 34.19 0.02 1 - 610 174 LYS N N 122.30 0.007 1 - 611 175 THR H H 9.37 0.002 1 - 612 175 THR CA C 61.20 0.02 1 - 613 175 THR CB C 69.57 0.02 1 - 614 175 THR N N 122.64 0.02 1 - 615 176 THR H H 9.15 0.001 1 - 616 176 THR CA C 62.77 0.02 1 - 617 176 THR CB C 70.00 0.02 1 - 618 176 THR N N 123.97 0.02 1 - 619 177 TYR H H 9.57 0.02 1 - 620 177 TYR CA C 56.78 0.02 1 - 621 177 TYR CB C 40.85 0.02 1 - 622 177 TYR N N 128.40 0.02 1 - 623 178 LYS H H 9.46 0.02 1 - 624 178 LYS CA C 55.75 0.02 1 - 625 178 LYS CB C 34.91 0.02 1 - 626 178 LYS N N 120.72 0.02 1 - 627 179 ALA H H 8.75 0.02 1 - 628 179 ALA CA C 52.48 0.02 1 - 629 179 ALA CB C 19.35 0.02 1 - 630 179 ALA N N 129.77 0.02 1 - 631 180 LYS H H 8.21 0.02 1 - 632 180 LYS CA C 56.98 0.02 1 - 633 180 LYS CB C 31.60 0.02 1 - 634 180 LYS N N 120.06 0.002 1 - 635 181 LYS H H 7.52 0.02 1 - 636 181 LYS CA C 53.56 0.02 1 - 637 181 LYS CB C 34.37 0.02 1 - 638 181 LYS N N 115.86 0.02 1 - 639 182 VAL H H 8.11 0.001 1 - 640 182 VAL CA C 64.24 0.02 1 - 641 182 VAL CB C 30.74 0.02 1 - 642 182 VAL N N 120.31 0.002 1 - 643 183 VAL H H 7.52 0.02 1 - 644 183 VAL CA C 58.86 0.02 1 - 645 183 VAL CB C 34.25 0.02 1 - 646 183 VAL N N 123.78 0.02 1 - 647 184 GLN H H 8.26 0.001 1 - 648 184 GLN CA C 56.21 0.02 1 - 649 184 GLN CB C 28.33 0.02 1 - 651 185 LEU H H 8.18 0.02 1 - 652 185 LEU CA C 51.65 0.02 1 - 653 185 LEU CB C 41.00 0.02 1 - 654 185 LEU N N 123.64 0.02 1 - 655 186 PRO CA C 61.82 0.02 1 - 656 186 PRO CB C 32.17 0.02 1 - 657 187 ASP H H 7.94 0.02 1 - 658 187 ASP CA C 52.74 0.02 1 - 659 187 ASP CB C 41.99 0.02 1 - 660 187 ASP N N 117.96 0.001 1 - 661 188 TYR H H 8.53 0.02 1 - 662 188 TYR CA C 57.89 0.02 1 - 663 188 TYR CB C 38.06 0.02 1 - 664 188 TYR N N 121.83 0.02 1 - 665 189 HIS H H 8.60 0.02 1 - 666 189 HIS CA C 55.29 0.02 1 - 667 189 HIS CB C 28.26 0.02 1 - 668 189 HIS N N 120.61 0.003 1 - 669 190 PHE H H 8.34 0.02 1 - 670 190 PHE CA C 55.13 0.02 1 - 671 190 PHE CB C 42.34 0.02 1 - 672 190 PHE N N 115.30 0.02 1 - 673 191 VAL H H 9.09 0.02 1 - 674 191 VAL CA C 61.34 0.02 1 - 675 191 VAL CB C 34.91 0.02 1 - 676 191 VAL N N 118.73 0.02 1 - 677 192 ASP H H 9.01 0.02 1 - 678 192 ASP CA C 53.15 0.02 1 - 679 192 ASP CB C 40.76 0.02 1 - 680 192 ASP N N 130.70 0.02 1 - 681 193 HIS H H 8.82 0.02 1 - 682 193 HIS CA C 54.74 0.02 1 - 683 193 HIS CB C 33.05 0.02 1 - 684 193 HIS N N 117.51 0.02 1 - 685 194 HIS H H 8.34 0.02 1 - 686 194 HIS CA C 55.15 0.02 1 - 687 194 HIS CB C 32.55 0.02 1 - 688 194 HIS N N 119.11 0.02 1 - 689 195 ILE H H 9.80 0.02 1 - 690 195 ILE CA C 58.64 0.02 1 - 691 195 ILE CB C 43.82 0.02 1 - 692 195 ILE N N 128.40 0.02 1 - 693 196 GLU H H 9.32 0.02 1 - 694 196 GLU CA C 55.61 0.02 1 - 695 196 GLU CB C 34.79 0.02 1 - 696 196 GLU N N 127.57 0.006 1 - 697 197 ILE H H 9.57 0.02 1 - 698 197 ILE CA C 62.81 0.02 1 - 699 197 ILE CB C 37.21 0.02 1 - 700 197 ILE N N 126.90 0.006 1 - 701 198 LYS H H 8.71 0.02 1 - 702 198 LYS CA C 56.81 0.02 1 - 703 198 LYS CB C 32.32 0.02 1 - 704 198 LYS N N 131.51 0.02 1 - 705 199 SER H H 7.74 0.02 1 - 706 199 SER CA C 57.35 0.02 1 - 707 199 SER CB C 64.78 0.02 1 - 708 199 SER N N 110.20 0.02 1 - 709 200 HIS H H 8.02 0.02 1 - 713 201 ASP H H 8.19 0.02 1 - 714 201 ASP CA C 52.06 0.02 1 - 715 201 ASP CB C 40.47 0.02 1 - 716 201 ASP N N 119.73 0.002 1 - 717 203 ASP H H 7.84 0.02 1 - 718 203 ASP CA C 52.62 0.02 1 - 719 203 ASP CB C 40.17 0.02 1 - 720 203 ASP N N 113.78 0.02 1 - 721 204 TYR H H 7.98 0.02 1 - 722 204 TYR CA C 61.38 0.02 1 - 723 204 TYR CB C 32.44 0.02 1 - 724 204 TYR N N 115.95 0.02 1 - 725 205 SER H H 8.48 0.02 1 - 726 205 SER CA C 62.57 0.02 1 - 727 205 SER CB C 62.84 0.02 1 - 728 205 SER N N 116.70 0.02 1 - 729 206 ASN H H 8.81 0.02 1 - 730 206 ASN CA C 52.91 0.02 1 - 731 206 ASN CB C 41.36 0.02 1 - 732 206 ASN N N 120.12 0.02 1 - 733 207 VAL H H 8.25 0.02 1 - 734 207 VAL CA C 61.43 0.02 1 - 735 207 VAL CB C 37.57 0.02 1 - 736 207 VAL N N 122.91 0.02 1 - 737 208 ASN H H 8.60 0.02 1 - 738 208 ASN CA C 52.81 0.02 1 - 739 208 ASN CB C 42.18 0.02 1 - 740 208 ASN N N 126.40 0.02 1 - 741 209 LEU H H 9.16 0.02 1 - 745 210 HIS H H 9.05 0.02 1 - 746 210 HIS CA C 54.97 0.02 1 - 747 210 HIS CB C 35.57 0.02 1 - 748 210 HIS N N 124.54 0.02 1 - 749 212 HIS H H 8.70 0.02 1 - 750 212 HIS CA C 54.12 0.02 1 - 751 212 HIS CB C 32.90 0.02 1 - 752 212 HIS N N 124.03 0.02 1 - 753 213 ALA H H 9.20 0.001 1 - 754 213 ALA CA C 51.15 0.02 1 - 755 213 ALA CB C 22.38 0.02 1 - 756 213 ALA N N 128.70 0.003 1 - 757 214 GLU H H 7.87 0.02 1 - 758 214 GLU CA C 55.73 0.02 1 - 759 214 GLU CB C 33.16 0.02 1 - 760 214 GLU N N 119.07 0.02 1 - 761 215 ALA H H 8.73 0.02 1 - 762 215 ALA CA C 49.93 0.02 1 - 763 215 ALA CB C 19.62 0.02 1 - 764 215 ALA N N 127.45 0.02 1 - 765 216 HIS H H 9.06 0.02 1 - 766 216 HIS CA C 54.83 0.02 1 - 767 216 HIS CB C 31.64 0.02 1 - 768 216 HIS N N 114.06 0.02 1 - 769 217 SER H H 8.95 0.02 1 - 770 217 SER CA C 58.17 0.02 1 - 771 217 SER CB C 64.09 0.02 1 - 772 217 SER N N 115.60 0.007 1 - 773 218 GLU H H 9.06 0.02 1 - 777 219 LEU H H 8.33 0.02 1 - 778 219 LEU CA C 52.97 0.02 1 - 779 219 LEU CB C 41.25 0.02 1 - 780 219 LEU N N 125.50 0.02 1 - 781 221 ARG H H 7.87 0.02 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr17251.str.corr b/train_model/shifts/bmr17251.str.corr deleted file mode 100644 index 72a1f27..0000000 --- a/train_model/shifts/bmr17251.str.corr +++ /dev/null @@ -1,2782 +0,0 @@ -data_17251 - -#Corrected using PDB structure: 2GT8A -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 17 M HA 5.57 4.85 -# 91 V HA 5.56 4.79 -#145 C HA 5.20 4.05 -#171 V HA 4.61 3.89 -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 22 C CB 28.57 34.42 -#164 H CB 37.28 31.13 -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -# 41 H N 128.07 115.32 -#169 T N 121.46 105.62 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -#107 Q H 7.81 10.18 -#152 I H 8.99 5.60 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.02 -0.24 0.16 -0.24 -0.63 0.06 -# -#bmr17251.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr17251.str file): -#HA CA CB CO N HN -#N/A -0.04 -0.04 -0.24 -0.63 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.02 +/-0.11 +/-0.14 +/-0.13 +/-0.27 +/-0.04 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.834 0.971 0.993 0.761 0.854 0.640 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.154 0.768 0.920 0.873 1.786 0.281 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -the N-terminal domain of SARS-CoV main protease -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Zhang Shengnan . . - 2 Zhong Nan . . - 3 Ren Xiaobai . . - 4 Jin Changwen . . - 5 Xia Bin . . - - stop_ - - _BMRB_accession_number 17251 - _BMRB_flat_file_name bmr17251.str - _Entry_type new - _Submission_date 2010-10-12 - _Accession_date 2010-10-12 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details 'The N-terminal domain represents the residues 1-199 in the sequence of SARS-CoV main protease' - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - "1H chemical shifts" 1013 - "13C chemical shifts" 762 - "15N chemical shifts" 198 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2011-01-18 original author . - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title '(1)H, (13)C and (15)N resonance assignments of SARS-CoV main protease N-terminal domain.' - _Citation_status published - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID 21181312 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Zhang Shengnan . . - 2 Zhong Nan . . - 3 Ren Xiaobai . . - 4 Jin Changwen . . - 5 Xia Bin . . - - stop_ - - _Journal_abbreviation 'Biomol. NMR Assignments' - _Journal_name_full 'Biomolecular NMR assignments' - _Journal_volume . - _Journal_issue . - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first . - _Page_last . - _Year 2010 - _Details . - - loop_ - _Keyword - - SARS-CoV - 'main protease' - 'N-terminal domain' - NMR - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name 'SARS-CoV main protease N-terminal domain' - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - 'SARS-CoV main protease N-terminal domain' $main_protease_N-terminal_domain - - stop_ - - _System_molecular_weight . - _System_physical_state native - _System_oligomer_state ? - _System_paramagnetic no - _System_thiol_state . - _Database_query_date . - _Details . - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_main_protease_N-terminal_domain - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common main_protease_N-terminal_domain - _Molecular_mass . - _Mol_thiol_state 'all free' - _Details . - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 199 - _Mol_residue_sequence -; -SGFRKMAFPSGKVEGCMVQV -TCGTTTLNGLWLDDTVYCPR -HVICTAEDMLNPNYEDLLIR -KSNHSFLVQAGNVQLRVIGH -SMQNCLLRLKVDTSNPKTPK -YKFVRIQPGQTFSVLACYNG -SPSGVYQCAMRPNHTIKGSF -LNGSCGSVGFNIDYDCVSFC -YMHHMELPTGVHAGTDLEGK -FYGPFVDRQTAQAAGTDTT -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 SER 2 GLY 3 PHE 4 ARG 5 LYS - 6 MET 7 ALA 8 PHE 9 PRO 10 SER - 11 GLY 12 LYS 13 VAL 14 GLU 15 GLY - 16 CYS 17 MET 18 VAL 19 GLN 20 VAL - 21 THR 22 CYS 23 GLY 24 THR 25 THR - 26 THR 27 LEU 28 ASN 29 GLY 30 LEU - 31 TRP 32 LEU 33 ASP 34 ASP 35 THR - 36 VAL 37 TYR 38 CYS 39 PRO 40 ARG - 41 HIS 42 VAL 43 ILE 44 CYS 45 THR - 46 ALA 47 GLU 48 ASP 49 MET 50 LEU - 51 ASN 52 PRO 53 ASN 54 TYR 55 GLU - 56 ASP 57 LEU 58 LEU 59 ILE 60 ARG - 61 LYS 62 SER 63 ASN 64 HIS 65 SER - 66 PHE 67 LEU 68 VAL 69 GLN 70 ALA - 71 GLY 72 ASN 73 VAL 74 GLN 75 LEU - 76 ARG 77 VAL 78 ILE 79 GLY 80 HIS - 81 SER 82 MET 83 GLN 84 ASN 85 CYS - 86 LEU 87 LEU 88 ARG 89 LEU 90 LYS - 91 VAL 92 ASP 93 THR 94 SER 95 ASN - 96 PRO 97 LYS 98 THR 99 PRO 100 LYS - 101 TYR 102 LYS 103 PHE 104 VAL 105 ARG - 106 ILE 107 GLN 108 PRO 109 GLY 110 GLN - 111 THR 112 PHE 113 SER 114 VAL 115 LEU - 116 ALA 117 CYS 118 TYR 119 ASN 120 GLY - 121 SER 122 PRO 123 SER 124 GLY 125 VAL - 126 TYR 127 GLN 128 CYS 129 ALA 130 MET - 131 ARG 132 PRO 133 ASN 134 HIS 135 THR - 136 ILE 137 LYS 138 GLY 139 SER 140 PHE - 141 LEU 142 ASN 143 GLY 144 SER 145 CYS - 146 GLY 147 SER 148 VAL 149 GLY 150 PHE - 151 ASN 152 ILE 153 ASP 154 TYR 155 ASP - 156 CYS 157 VAL 158 SER 159 PHE 160 CYS - 161 TYR 162 MET 163 HIS 164 HIS 165 MET - 166 GLU 167 LEU 168 PRO 169 THR 170 GLY - 171 VAL 172 HIS 173 ALA 174 GLY 175 THR - 176 ASP 177 LEU 178 GLU 179 GLY 180 LYS - 181 PHE 182 TYR 183 GLY 184 PRO 185 PHE - 186 VAL 187 ASP 188 ARG 189 GLN 190 THR - 191 ALA 192 GLN 193 ALA 194 ALA 195 GLY - 196 THR 197 ASP 198 THR 199 THR - - stop_ - - _Sequence_homology_query_date 2011-02-13 - _Sequence_homology_query_revised_last_date 2011-01-27 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1Q2W "X-Ray Crystal Structure Of The Sars Coronavirus Main Protease" 100.00 308 100.00 100.00 1.71e-116 - PDB 1UJ1 "Crystal Structure Of Sars Coronavirus Main Proteinase (3clpro)" 100.00 306 100.00 100.00 2.32e-116 - PDB 1UK2 "Crystal Structure Of Sars Coronavirus Main Proteinase (3clpro) At Ph8.0" 100.00 306 100.00 100.00 2.32e-116 - PDB 1UK3 "Crystal Structure Of Sars Coronavirus Main Proteinase (3clpro) At Ph7.6" 100.00 306 100.00 100.00 2.32e-116 - PDB 1UK4 "Crystal Structure Of Sars Coronavirus Main Proteinase (3clpro) Complexed With An Inhibitor" 100.00 306 100.00 100.00 2.32e-116 - PDB 1WOF "Crystal Structure Of Sars-Cov Mpro In Complex With An Inhibitor N1" 100.00 311 100.00 100.00 2.28e-116 - PDB 1Z1I "Crystal Structure Of Native Sars Clpro" 100.00 306 100.00 100.00 2.32e-116 - PDB 1Z1J "Crystal Structure Of Sars 3clpro C145a Mutant" 100.00 306 99.50 99.50 1.27e-115 - PDB 2A5A "Crystal Structure Of Unbound Sars Coronavirus Main Peptidase In The Space Group C2" 100.00 306 100.00 100.00 2.32e-116 - PDB 2A5I "Crystal Structures Of Sars Coronavirus Main Peptidase Inhibited By An Aza-Peptide Epoxide In The Space Group C2" 100.00 306 100.00 100.00 2.32e-116 - PDB 2A5K "Crystal Structures Of Sars Coronavirus Main Peptidase Inhibited By An Aza-Peptide Epoxide In Space Group P212121" 100.00 307 100.00 100.00 1.92e-116 - PDB 2ALV "X-Ray Structural Analysis Of Sars Coronavirus 3cl Proteinase In Complex With Designed Anti-Viral Inhibitors" 100.00 306 100.00 100.00 1.68e-116 - PDB 2AMD "Crystal Structure Of Sars_cov Mpro In Complex With An Inhibitor N9" 100.00 311 100.00 100.00 2.28e-116 - PDB 2AMQ "Crystal Structure Of Sars_cov Mpro In Complex With An Inhibitor N3" 100.00 311 100.00 100.00 2.28e-116 - PDB 2BX3 "Crystal Structure Of Sars Coronavirus Main Proteinase (P43212)" 100.00 306 100.00 100.00 2.32e-116 - PDB 2BX4 "Crystal Structure Of Sars Coronavirus Main Proteinase (P21212)" 100.00 306 100.00 100.00 2.32e-116 - PDB 2C3S "Structure Of Sars Cov Main Proteinase At 1.9 A (Ph6.5)" 100.00 306 100.00 100.00 2.32e-116 - PDB 2D2D "Crystal Structure Of Sars-Cov Mpro In Complex With An Inhibitor I2" 100.00 311 100.00 100.00 2.28e-116 - PDB 2DUC "Crystal Structure Of Sars Coronavirus Main Proteinase(3clpro)" 100.00 306 100.00 100.00 2.32e-116 - PDB 2GT7 "Crystal Structure Of Sars Coronavirus Main Peptidase At Ph 6.0 In The Space Group P21" 100.00 306 100.00 100.00 2.32e-116 - PDB 2GT8 "Crystal Structure Of Sars Coronavirus Main Peptidase (With An Additional Ala At The N-Terminus Of Each Protomer) In The Space Group P43212" 100.00 307 100.00 100.00 1.92e-116 - PDB 2GTB "Crystal Structure Of Sars Coronavirus Main Peptidase (With An Additional Ala At The N-Terminus Of Each Protomer) Inhibited By An Aza-Peptide Epoxide In The Space Group P43212" 100.00 307 100.00 100.00 1.92e-116 - PDB 2GX4 "Crystal Structure Of Sars Coronavirus 3cl Protease Inhibitor Complex" 100.00 306 100.00 100.00 2.32e-116 - PDB 2GZ7 "Structure-Based Drug Design And Structural Biology Study Of Novel Nonpeptide Inhibitors Of Sars-Cov Main Protease" 100.00 306 100.00 100.00 2.32e-116 - PDB 2GZ8 "Structure-Based Drug Design And Structural Biology Study Of Novel Nonpeptide Inhibitors Of Sars-Cov Main Protease" 100.00 306 100.00 100.00 2.32e-116 - PDB 2GZ9 "Structure-Based Drug Design And Structural Biology Study Of Novel Nonpeptide Inhibitors Of Sars-Cov Main Protease" 100.00 306 100.00 100.00 2.32e-116 - PDB 2H2Z "Crystal Structure Of Sars-Cov Main Protease With Authentic N And C-Termini" 100.00 306 100.00 100.00 2.32e-116 - PDB 2HOB "Crystal Structure Of Sars-Cov Main Protease With Authentic N And C-Termini In Complex With A Michael Acceptor N3" 100.00 306 100.00 100.00 2.32e-116 - PDB 2OP9 "Substrate Specificity Profiling And Identification Of A New Class Of Inhibitor For The Major Protease Of The Sars Coronavirus" 100.00 302 100.00 100.00 2.07e-116 - PDB 2PWX "Crystal Structure Of G11a Mutant Of Sars-Cov 3c-Like Protease" 100.00 308 99.50 99.50 6.93e-116 - PDB 2Q6G "Crystal Structure Of Sars-Cov Main Protease H41a Mutant In Complex With An N-Terminal Substrate" 100.00 306 99.50 99.50 1.84e-115 - PDB 2QC2 "Crystal Structure Of Severe Acute Respiratory Syndrome (Sars) 3c-Like Protease Asn214ala Mutant" 100.00 308 100.00 100.00 1.87e-116 - PDB 2QCY "Crystal Structure Of A Monomeric Form Of Severe Acute Respiratory Syndrome (Sars) 3c-Like Protease Mutant" 100.00 306 100.00 100.00 2.17e-116 - PDB 2QIQ "Structure-Based Design And Synthesis And Biological Evaluation Of Peptidomimetic Sars-3clpro Inhibitors" 100.00 301 99.50 100.00 4.72e-116 - PDB 2V6N "Crystal Structures Of The Sars-Coronavirus Main Proteinase Inactivated By Benzotriazole Compounds" 100.00 306 100.00 100.00 2.32e-116 - PDB 2VJ1 "A Structural View Of The Inactivation Of The Sars- Coronavirus Main Proteinase By Benzotriazole Esters" 99.50 309 100.00 100.00 1.23e-115 - PDB 2YY4 "Crystal Structure Of Ms8104" 100.00 316 99.50 99.50 8.83e-116 - PDB 2Z3C "A Mechanistic View Of Enzyme Inhibition And Peptide Hydrolysis In The Active Site Of The Sars-Cov 3c-Like Peptidase" 100.00 306 100.00 100.00 2.32e-116 - PDB 2Z3D "A Mechanistic View Of Enzyme Inhibition And Peptide Hydrolysis In The Active Site Of The Sars-Cov 3c-Like Peptidase" 100.00 306 100.00 100.00 2.32e-116 - PDB 2Z3E "A Mechanistic View Of Enzyme Inhibition And Peptide Hydrolysis In The Active Site Of The Sars-Cov 3c-Like Peptidase" 100.00 306 100.00 100.00 2.32e-116 - PDB 2Z94 "Complex Structure Of Sars-Cov 3c-Like Protease With Tdt" 100.00 306 100.00 100.00 2.32e-116 - PDB 2Z9G "Complex Structure Of Sars-Cov 3c-Like Protease With Pma" 100.00 306 100.00 100.00 2.32e-116 - PDB 2Z9J "Complex Structure Of Sars-Cov 3c-Like Protease With Epdtc" 100.00 306 100.00 100.00 2.32e-116 - PDB 2Z9K "Complex Structure Of Sars-Cov 3c-Like Protease With Jmf1600" 100.00 306 100.00 100.00 2.32e-116 - PDB 2Z9L "Complex Structure Of Sars-Cov 3c-Like Protease With Jmf1586" 100.00 306 100.00 100.00 2.32e-116 - PDB 2ZU4 "Complex Structure Of Sars-Cov 3cl Protease With Tg-0204998" 100.00 306 100.00 100.00 2.32e-116 - PDB 2ZU5 "Complex Structure Of Sars-Cov 3cl Protease With Tg-0205486" 100.00 306 100.00 100.00 2.32e-116 - PDB 3D62 "Development Of Broad-Spectrum Halomethyl Ketone Inhibitors Against Coronavirus Main Protease 3clpro" 98.99 299 100.00 100.00 2.63e-115 - PDB 3E91 "Crystal Structure Of Sars-Cov Mpro Mutant In P21 At Ph6.9" 100.00 306 100.00 100.00 1.90e-116 - PDB 3EA7 "Crystal Structure Of Sars-Cov Main Protease Triple Mutant StiA IN SPACE GROUP P21" 100.00 306 100.00 100.00 1.90e-116 - PDB 3EA8 "Crystal Structure Of Sars-Cov Main Protease Triple Mutant StiA IN SPACE GROUP C2" 100.00 306 100.00 100.00 1.90e-116 - PDB 3EA9 "Crystal Structure Of Sars-Cov Main Protease Quadruple Mutant StifA WITH ONE MOLECULE IN ONE ASYMMETRIC UNIT" 100.00 306 100.00 100.00 1.43e-116 - PDB 3EAJ "Crystal Structure Of Sars-Cov Main Protease Quadruple Mutant StifA WITH TWO MOLECULES IN ONE ASYMMETRIC UNIT" 100.00 306 100.00 100.00 1.43e-116 - PDB 3F9E "Crystal Structure Of The S139a Mutant Of Sars-Coronovirus 3c-Like Protease" 100.00 308 99.50 100.00 3.90e-116 - PDB 3F9F "Crystal Structure Of The F140a Mutant Of Sars-Coronovirus 3c-Like Protease At Ph 6.0" 100.00 308 99.50 99.50 1.68e-115 - PDB 3F9G "Crystal Structure Of The F140a Mutant Of Sars-Coronovirus 3c-Like Protease At Ph 6.5" 100.00 303 99.50 99.50 1.52e-115 - PDB 3F9H "Crystal Structure Of The F140a Mutant Of Sars-Coronovirus 3c-Like Protease At Ph 7.6" 100.00 308 99.50 99.50 1.68e-115 - PDB 3FZD "Mutation Of Asn28 Disrupts The Enzymatic Activity And Dimeri Sars 3clpro" 100.00 301 99.50 99.50 1.21e-115 - PDB 3IWM "The Octameric Sars-Cov Main Protease" 100.00 306 100.00 100.00 2.32e-116 - DBJ BAC81346 "polyprotein 1ab [SARS coronavirus TWH]" 100.00 7073 100.00 100.00 3.41e-118 - DBJ BAC81347 "polyprotein 1a [SARS coronavirus TWH]" 100.00 4382 100.00 100.00 1.20e-118 - DBJ BAC81360 "polyprotein 1ab [SARS coronavirus TWJ]" 100.00 7073 100.00 100.00 3.41e-118 - DBJ BAC81361 "polyprotein 1a [SARS coronavirus TWJ]" 100.00 4382 100.00 100.00 1.20e-118 - DBJ BAC81374 "polyprotein 1ab [SARS coronavirus TWK]" 100.00 7073 100.00 100.00 3.41e-118 - GB AAP13439 "nonstructural polyprotein pp1a [SARS coronavirus Urbani]" 100.00 4382 100.00 100.00 1.20e-118 - GB AAP13442 "nonstructural polyprotein pp1ab [SARS coronavirus Urbani]" 100.00 7073 100.00 100.00 3.41e-118 - GB AAP13566 "putative orf1ab polyprotein [SARS coronavirus CUHK-W1]" 100.00 7073 100.00 100.00 3.41e-118 - GB AAP13575 "orf1a polyprotein [SARS coronavirus CUHK-W1]" 100.00 4382 100.00 100.00 1.20e-118 - GB AAP30028 "orf1ab [SARS coronavirus BJ01]" 100.00 7073 100.00 100.00 3.41e-118 - REF NP_828849 "orf1ab polyprotein (pp1ab) [Severe acute respiratory syndrome-related coronavirus]" 100.00 7073 100.00 100.00 3.41e-118 - REF NP_828850 "orf1a polyprotein (pp1a) [Severe acute respiratory syndrome-related coronavirus]" 100.00 4382 100.00 100.00 1.20e-118 - REF NP_828863 "nsp5-pp1a/pp1ab (3CL-PRO) [Severe acute respiratory syndrome-related coronavirus]" 100.00 306 100.00 100.00 2.32e-116 - SP P0C6F5 "RecName: Full=Replicase polyprotein 1a; Short=pp1a; AltName: Full=ORF1a polyprotein; Contains: RecName: Full=Non-structural protein 1; Short=nsp1; AltName: Full=Leader protein; Contains: RecName: Full=Non-structural protein 2; Short=nsp2; AltName: Full=p65 homolog; Contains: RecName: Full=Non-structural protein 3; Short=nsp3; AltName: Full=PL2-PRO; AltName: Full=Papain-like proteinase; Short=PL-PRO; Contains: RecName: Full=Non-structural protein 4; Short=nsp4; Contains: RecName: Full=3C-like proteinase; Short=3CL-PRO; Short=3CLp; AltName: Full=nsp5; Contains: RecName: Full=Non-structural protein 6; Short=nsp6; Contains: RecName: Full=Non-structural protein 7; Short=nsp7; Contains: RecName: Full=Non-structural protein 8; Short=nsp8; Contains: RecName: Full=Non-structural protein 9; Short=nsp9; Contains: RecName: Full=Non-structural protein 10; Short=nsp10; AltName: Full=Growth factor-like peptide; Short=GFL; Contains: RecName: Full=Non-structural protein 11; Short=nsp11" 100.00 4388 99.50 100.00 3.70e-118 - SP P0C6F8 "RecName: Full=Replicase polyprotein 1a; Short=pp1a; AltName: Full=ORF1a polyprotein; Contains: RecName: Full=Non-structural protein 1; Short=nsp1; AltName: Full=Leader protein; Contains: RecName: Full=Non-structural protein 2; Short=nsp2; AltName: Full=p65 homolog; Contains: RecName: Full=Non-structural protein 3; Short=nsp3; AltName: Full=PL2-PRO; AltName: Full=Papain-like proteinase; Short=PL-PRO; Contains: RecName: Full=Non-structural protein 4; Short=nsp4; Contains: RecName: Full=3C-like proteinase; Short=3CL-PRO; Short=3CLp; AltName: Full=nsp5; Contains: RecName: Full=Non-structural protein 6; Short=nsp6; Contains: RecName: Full=Non-structural protein 7; Short=nsp7; Contains: RecName: Full=Non-structural protein 8; Short=nsp8; Contains: RecName: Full=Non-structural protein 9; Short=nsp9; Contains: RecName: Full=Non-structural protein 10; Short=nsp10; AltName: Full=Growth factor-like peptide; Short=GFL; Contains: RecName: Full=Non-structural protein 11; Short=nsp11" 100.00 4376 98.99 100.00 5.39e-118 - SP P0C6T7 "RecName: Full=Replicase polyprotein 1a; Short=pp1a; AltName: Full=ORF1a polyprotein; Contains: RecName: Full=Non-structural protein 1; Short=nsp1; AltName: Full=Leader protein; Contains: RecName: Full=Non-structural protein 2; Short=nsp2; AltName: Full=p65 homolog; Contains: RecName: Full=Non-structural protein 3; Short=nsp3; AltName: Full=PL2-PRO; AltName: Full=Papain-like proteinase; Short=PL-PRO; Contains: RecName: Full=Non-structural protein 4; Short=nsp4; Contains: RecName: Full=3C-like proteinase; Short=3CL-PRO; Short=3CLp; AltName: Full=nsp5; Contains: RecName: Full=Non-structural protein 6; Short=nsp6; Contains: RecName: Full=Non-structural protein 7; Short=nsp7; Contains: RecName: Full=Non-structural protein 8; Short=nsp8; Contains: RecName: Full=Non-structural protein 9; Short=nsp9; Contains: RecName: Full=Non-structural protein 10; Short=nsp10; AltName: Full=Growth factor-like peptide; Short=GFL; Contains: RecName: Full=Non-structural protein 11; Short=nsp11" 100.00 4380 99.50 99.50 7.78e-118 - SP P0C6U8 "RecName: Full=Replicase polyprotein 1a; Short=pp1a; AltName: Full=ORF1a polyprotein; Contains: RecName: Full=Non-structural protein 1; Short=nsp1; AltName: Full=Leader protein; Contains: RecName: Full=Non-structural protein 2; Short=nsp2; AltName: Full=p65 homolog; Contains: RecName: Full=Non-structural protein 3; Short=nsp3; AltName: Full=PL2-PRO; AltName: Full=Papain-like proteinase; Short=PL-PRO; AltName: Full=SARS coronavirus main proteinase; Contains: RecName: Full=Non-structural protein 4; Short=nsp4; Contains: RecName: Full=3C-like proteinase; Short=3CL-PRO; Short=3CLp; AltName: Full=nsp5; Contains: RecName: Full=Non-structural protein 6; Short=nsp6; Contains: RecName: Full=Non-structural protein 7; Short=nsp7; Contains: RecName: Full=Non-structural protein 8; Short=nsp8; Contains: RecName: Full=Non-structural protein 9; Short=nsp9; Contains: RecName: Full=Non-structural protein 10; Short=nsp10; AltName: Full=Growth factor-like peptide; Short=GFL; Contains: RecName: Full=Non-structural protein 11; Short=nsp11" 100.00 4382 100.00 100.00 1.20e-118 - SP P0C6V9 "RecName: Full=Replicase polyprotein 1ab; Short=pp1ab; AltName: Full=ORF1ab polyprotein; Contains: RecName: Full=Non-structural protein 1; Short=nsp1; AltName: Full=Leader protein; Contains: RecName: Full=Non-structural protein 2; Short=nsp2; AltName: Full=p65 homolog; Contains: RecName: Full=Non-structural protein 3; Short=nsp3; AltName: Full=PL2-PRO; AltName: Full=Papain-like proteinase; Short=PL-PRO; Contains: RecName: Full=Non-structural protein 4; Short=nsp4; Contains: RecName: Full=3C-like proteinase; Short=3CL-PRO; Short=3CLp; AltName: Full=nsp5; Contains: RecName: Full=Non-structural protein 6; Short=nsp6; Contains: RecName: Full=Non-structural protein 7; Short=nsp7; Contains: RecName: Full=Non-structural protein 8; Short=nsp8; Contains: RecName: Full=Non-structural protein 9; Short=nsp9; Contains: RecName: Full=Non-structural protein 10; Short=nsp10; AltName: Full=Growth factor-like peptide; Short=GFL; Contains: RecName: Full=RNA-directed RNA polymerase; Short=Pol; Short=RdRp; AltName: Full=nsp12; Contains: RecName: Full=Helicase; Short=Hel; AltName: Full=nsp13; Contains: RecName: Full=Exoribonuclease; Short=ExoN; AltName: Full=nsp14; Contains: RecName: Full=Uridylate-specific endoribonuclease; AltName: Full=NendoU; AltName: Full=nsp15; Contains: RecName: Full=Putative 2'-O-methyl transferase; AltName: Full=nsp16" 100.00 7079 99.50 100.00 1.29e-117 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _ICTVdb_decimal_code - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $main_protease_N-terminal_domain 'SARS coronavirus' 03.019.0.01.014. 227859 virus . Betacoronavirus 'Severe acute respiratory syndrome-related coronavirus' - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $main_protease_N-terminal_domain 'recombinant technology' . Escherichia coli Rossetta pET21a - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $main_protease_N-terminal_domain 0.7 mM '[U-13C; U-15N]' - 'potassium phosphate' 50 mM 'natural abundance' - 'sodium chloride' 50 mM 'natural abundance' - Argine 30 mM 'natural abundance' - 'Glutamine acid' 30 mM 'natural abundance' - EDTA 1 mM 'natural abundance' - DTT 10 mM 'natural abundance' - D2O 10 % 'natural abundance' - H2O 90 % 'natural abundance' - 'sodium azide' 0.05 w/v 'natural abundance' - DSS 0.02 w/v 'natural abundance' - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_NMRPipe - _Saveframe_category software - - _Name NMRPipe - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . - - stop_ - - loop_ - _Task - - processing - - stop_ - - _Details . - -save_ - - -save_NMRView - _Saveframe_category software - - _Name NMRView - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Johnson, One Moon Scientific' . . - - stop_ - - loop_ - _Task - - 'data analysis' - - stop_ - - _Details . - -save_ - - -save_xwinnmr - _Saveframe_category software - - _Name xwinnmr - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Bruker Biospin' . . - - stop_ - - loop_ - _Task - - collection - - stop_ - - _Details . - -save_ - - -save_TOPSPIN - _Saveframe_category software - - _Name TOPSPIN - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Bruker Biospin' . . - - stop_ - - loop_ - _Task - - collection - - stop_ - - _Details . - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 500 - _Details Cryoprobe - -save_ - - -save_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 600 - _Details Cryoprobe - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_2D_1H-15N_HSQC_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $sample_1 - -save_ - - -save_2D_1H-13C_HSQC_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-13C HSQC' - _Sample_label $sample_1 - -save_ - - -save_3D_CBCA(CO)NH_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D CBCA(CO)NH' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCO_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCO' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCA_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCA' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCACB_6 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCACB' - _Sample_label $sample_1 - -save_ - - -save_3D_HBHA(CO)NH_7 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HBHA(CO)NH' - _Sample_label $sample_1 - -save_ - - -save_3D_HN(CO)CA_8 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HN(CO)CA' - _Sample_label $sample_1 - -save_ - - -save_3D_HCCH-TOCSY_9 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HCCH-TOCSY' - _Sample_label $sample_1 - -save_ - - -save_3D_1H-15N_TOCSY_10 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 1H-15N TOCSY' - _Sample_label $sample_1 - -save_ - - -save_3D_HCCH-COSY_11 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HCCH-COSY' - _Sample_label $sample_1 - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 308 . K - pH 7.0 . pH - pressure 1 . atm - 'ionic strength' 170 . mM - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 - DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 - DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# The values other than 1 are used for those atoms with different # -# chemical shifts that cannot be assigned to stereospecific atoms # -# or to specific residues or chains. # -# # -# Index Value Definition # -# # -# 1 Unique (including isolated methyl protons, # -# geminal atoms, and geminal methyl # -# groups with identical chemical shifts) # -# (e.g. ILE HD11, HD12, HD13 protons) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups (e.g. ASP HB2 and HB3 # -# protons, LEU CD1 and CD2 carbons, or # -# LEU HD11, HD12, HD13 and HD21, HD22, # -# HD23 methyl protons) # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. TYR HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. LYS HG and # -# HD protons or TRP HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # -# 6 Intermolecular ambiguities (e.g. ASP 31 CA # -# in monomer 1 and ASP 31 CA in monomer 2 # -# of an asymmetrical homodimer, duplex # -# DNA assignments, or other assignments # -# that may apply to atoms in one or more # -# molecule in the molecular assembly) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Experiment_label - - '2D 1H-15N HSQC' - '2D 1H-13C HSQC' - '3D CBCA(CO)NH' - '3D HNCO' - '3D HNCA' - '3D HNCACB' - '3D HBHA(CO)NH' - '3D HN(CO)CA' - '3D HCCH-TOCSY' - '3D 1H-15N TOCSY' - '3D HCCH-COSY' - - stop_ - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name 'SARS-CoV main protease N-terminal domain' - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 6 MET HA H 4.42 0.03 1 - 2 6 MET HB2 H 1.95 0.03 2 - 3 6 MET HE H 2.04 0.03 1 - 4 6 MET HG2 H 2.50 0.03 2 - 8 6 MET CE C 17.15 0.4 1 - 9 6 MET CG C 31.81 0.4 1 - 10 7 ALA H H 8.12 0.03 1 - 11 7 ALA HA H 4.23 0.03 1 - 12 7 ALA HB H 1.24 0.03 1 - 13 7 ALA CA C 52.37 0.4 1 - 14 7 ALA CB C 19.41 0.4 1 - 16 8 PHE HA H 4.85 0.03 1 - 17 8 PHE HB2 H 2.90 0.03 2 - 18 8 PHE HB3 H 3.13 0.03 2 - 19 8 PHE CA C 55.62 0.4 1 - 20 8 PHE CB C 39.51 0.4 1 - 21 9 PRO HA H 4.51 0.03 1 - 22 9 PRO HB2 H 1.98 0.03 2 - 23 9 PRO HB3 H 2.23 0.03 2 - 24 9 PRO HD2 H 3.42 0.03 2 - 25 9 PRO HD3 H 3.74 0.03 2 - 26 9 PRO HG2 H 1.97 0.03 2 - 27 9 PRO C C 176.62 0.4 1 - 28 9 PRO CA C 63.55 0.4 1 - 29 9 PRO CB C 31.51 0.4 1 - 30 9 PRO CD C 50.64 0.4 1 - 31 9 PRO CG C 27.44 0.4 1 - 32 10 SER H H 8.39 0.03 1 - 33 10 SER HA H 4.33 0.03 1 - 34 10 SER HB2 H 3.87 0.03 2 - 35 10 SER HB3 H 3.99 0.03 2 - 36 10 SER CA C 59.49 0.4 1 - 38 10 SER N N 115.24 0.4 1 - 39 12 LYS HA H 4.13 0.03 1 - 40 12 LYS HB2 H 1.66 0.03 2 - 41 12 LYS HD2 H 1.58 0.03 2 - 42 12 LYS HE2 H 2.92 0.03 2 - 43 12 LYS HG2 H 1.49 0.03 2 - 44 12 LYS HG3 H 1.39 0.03 2 - 45 12 LYS C C 177.96 0.4 1 - 46 12 LYS CA C 58.14 0.4 1 - 47 12 LYS CB C 32.86 0.4 1 - 48 12 LYS CD C 29.22 0.4 1 - 49 12 LYS CE C 42.11 0.4 1 - 50 12 LYS CG C 25.25 0.4 1 - 51 13 VAL H H 7.86 0.03 1 - 52 13 VAL HA H 3.69 0.03 1 - 53 13 VAL HB H 1.61 0.03 1 - 54 13 VAL HG1 H -0.01 0.03 2 - 55 13 VAL HG2 H 0.76 0.03 2 - 56 13 VAL C C 177.71 0.4 1 - 57 13 VAL CA C 65.46 0.4 1 - 58 13 VAL CB C 31.71 0.4 1 - 59 13 VAL CG1 C 22.03 0.4 1 - 60 13 VAL CG2 C 22.03 0.4 1 - 61 13 VAL N N 117.95 0.4 1 - 62 14 GLU H H 9.35 0.03 1 - 63 14 GLU HA H 3.72 0.03 1 - 64 14 GLU HB2 H 2.04 0.03 2 - 65 14 GLU HG2 H 2.29 0.03 2 - 66 14 GLU HG3 H 2.42 0.03 2 - 67 14 GLU C C 178.82 0.4 1 - 68 14 GLU CA C 61.16 0.4 1 - 69 14 GLU CB C 29.16 0.4 1 - 70 14 GLU CG C 37.13 0.4 1 - 71 14 GLU N N 122.45 0.4 1 - 72 15 GLY H H 7.79 0.03 1 - 73 15 GLY HA2 H 4.29 0.03 2 - 74 15 GLY HA3 H 3.88 0.03 2 - 75 15 GLY C C 174.36 0.4 1 - 76 15 GLY CA C 46.15 0.4 1 - 77 15 GLY N N 104.09 0.4 1 - 78 16 CYS H H 8.08 0.03 1 - 79 16 CYS HA H 4.51 0.03 1 - 80 16 CYS HB2 H 3.22 0.03 2 - 81 16 CYS HB3 H 3.00 0.03 2 - 82 16 CYS C C 173.47 0.4 1 - 83 16 CYS CA C 58.29 0.4 1 - 84 16 CYS CB C 29.05 0.4 1 - 85 16 CYS N N 115.93 0.4 1 - 86 17 MET H H 7.30 0.03 1 - 87 17 MET HA H 5.59 0.03 1 - 88 17 MET HB2 H 2.21 0.03 2 - 89 17 MET HE H 2.17 0.03 1 - 90 17 MET HG2 H 2.92 0.03 2 - 91 17 MET HG3 H 2.69 0.03 2 - 92 17 MET C C 176.86 0.4 1 - 93 17 MET CA C 53.91 0.4 1 - 94 17 MET CB C 30.42 0.4 1 - 95 17 MET CE C 15.18 0.4 1 - 96 17 MET CG C 30.68 0.4 1 - 97 17 MET N N 117.83 0.4 1 - 98 18 VAL H H 8.76 0.03 1 - 99 18 VAL HA H 5.03 0.03 1 - 100 18 VAL HB H 2.06 0.03 1 - 101 18 VAL HG1 H 0.86 0.03 2 - 102 18 VAL HG2 H 0.41 0.03 2 - 103 18 VAL C C 174.35 0.4 1 - 104 18 VAL CA C 58.98 0.4 1 - 106 18 VAL CG1 C 23.91 0.4 1 - 107 18 VAL CG2 C 18.86 0.4 1 - 108 18 VAL N N 115.34 0.4 1 - 109 19 GLN H H 8.66 0.03 1 - 110 19 GLN HA H 4.99 0.03 1 - 111 19 GLN HB2 H 1.90 0.03 2 - 112 19 GLN HE21 H 7.31 0.03 2 - 113 19 GLN HE22 H 6.66 0.03 2 - 114 19 GLN HG2 H 2.16 0.03 2 - 115 19 GLN C C 174.54 0.4 1 - 116 19 GLN CA C 55.20 0.4 1 - 117 19 GLN CB C 32.48 0.4 1 - 118 19 GLN CG C 35.07 0.4 1 - 119 19 GLN N N 119.18 0.4 1 - 120 19 GLN NE2 N 111.46 0.4 1 - 121 20 VAL H H 9.07 0.03 1 - 122 20 VAL HA H 4.67 0.03 1 - 123 20 VAL HB H 1.78 0.03 1 - 124 20 VAL HG1 H 0.81 0.03 2 - 125 20 VAL HG2 H 0.57 0.03 2 - 126 20 VAL C C 174.03 0.4 1 - 127 20 VAL CA C 61.69 0.4 1 - 128 20 VAL CB C 34.06 0.4 1 - 129 20 VAL CG1 C 20.87 0.4 1 - 130 20 VAL CG2 C 21.16 0.4 1 - 131 20 VAL N N 124.61 0.4 1 - 132 21 THR H H 9.16 0.03 1 - 133 21 THR HA H 5.50 0.03 1 - 134 21 THR HB H 3.89 0.03 1 - 135 21 THR HG2 H 1.01 0.03 1 - 136 21 THR C C 174.03 0.4 1 - 137 21 THR CA C 61.18 0.4 1 - 138 21 THR CB C 71.27 0.4 1 - 139 21 THR CG2 C 21.02 0.4 1 - 140 21 THR N N 123.27 0.4 1 - 141 22 CYS H H 8.83 0.03 1 - 142 22 CYS HA H 4.64 0.03 1 - 143 22 CYS HB2 H 3.07 0.03 2 - 144 22 CYS HB3 H 2.31 0.03 2 - 145 22 CYS C C 174.36 0.4 1 - 146 22 CYS CA C 58.61 0.4 1 - 147 22 CYS CB C 28.37 0.4 1 - 148 22 CYS N N 127.43 0.4 1 - 149 23 GLY H H 9.26 0.03 1 - 150 23 GLY HA2 H 3.65 0.03 2 - 151 23 GLY HA3 H 4.10 0.03 2 - 152 23 GLY C C 174.70 0.4 1 - 153 23 GLY CA C 47.09 0.4 1 - 154 23 GLY N N 119.85 0.4 1 - 155 24 THR H H 8.73 0.03 1 - 156 24 THR HA H 4.36 0.03 1 - 157 24 THR HB H 4.62 0.03 1 - 158 24 THR HG2 H 1.20 0.03 1 - 159 24 THR C C 174.43 0.4 1 - 160 24 THR CA C 61.59 0.4 1 - 162 24 THR CG2 C 21.46 0.4 1 - 163 24 THR N N 117.48 0.4 1 - 164 25 THR H H 8.17 0.03 1 - 165 25 THR HA H 4.53 0.03 1 - 166 25 THR HB H 4.51 0.03 1 - 167 25 THR HG2 H 1.35 0.03 1 - 168 25 THR C C 171.92 0.4 1 - 169 25 THR CA C 62.94 0.4 1 - 170 25 THR CB C 69.67 0.4 1 - 171 25 THR CG2 C 23.04 0.4 1 - 172 25 THR N N 122.25 0.4 1 - 173 26 THR H H 8.51 0.03 1 - 174 26 THR HA H 5.46 0.03 1 - 175 26 THR HB H 3.73 0.03 1 - 176 26 THR HG2 H 1.07 0.03 1 - 177 26 THR C C 173.17 0.4 1 - 178 26 THR CA C 61.19 0.4 1 - 179 26 THR CB C 71.20 0.4 1 - 180 26 THR CG2 C 21.33 0.4 1 - 181 26 THR N N 123.37 0.4 1 - 182 27 LEU H H 9.11 0.03 1 - 183 27 LEU HA H 4.89 0.03 1 - 184 27 LEU HB2 H 1.47 0.03 2 - 185 27 LEU HB3 H 2.17 0.03 2 - 186 27 LEU HD1 H 0.77 0.03 2 - 187 27 LEU HD2 H 0.72 0.03 2 - 188 27 LEU HG H 1.58 0.03 1 - 189 27 LEU C C 174.89 0.4 1 - 190 27 LEU CA C 53.96 0.4 1 - 191 27 LEU CB C 42.68 0.4 1 - 192 27 LEU CD1 C 23.79 0.4 1 - 193 27 LEU CD2 C 25.92 0.4 1 - 194 27 LEU CG C 26.61 0.4 1 - 195 27 LEU N N 122.92 0.4 1 - 196 28 ASN H H 7.79 0.03 1 - 197 28 ASN HA H 5.32 0.03 1 - 198 28 ASN HB2 H 2.63 0.03 2 - 199 28 ASN HB3 H 2.52 0.03 2 - 200 28 ASN HD21 H 6.83 0.03 2 - 201 28 ASN HD22 H 6.58 0.03 2 - 202 28 ASN C C 172.49 0.4 1 - 203 28 ASN CA C 53.84 0.4 1 - 204 28 ASN CB C 41.00 0.4 1 - 205 28 ASN N N 115.75 0.4 1 - 206 28 ASN ND2 N 116.88 0.4 1 - 207 29 GLY H H 8.35 0.03 1 - 208 29 GLY HA2 H 4.85 0.03 2 - 209 29 GLY HA3 H 2.99 0.03 2 - 210 29 GLY C C 170.51 0.4 1 - 211 29 GLY CA C 44.03 0.4 1 - 212 29 GLY N N 101.85 0.4 1 - 213 30 LEU H H 8.75 0.03 1 - 214 30 LEU HA H 5.14 0.03 1 - 215 30 LEU HB2 H 1.07 0.03 2 - 216 30 LEU HB3 H 1.79 0.03 2 - 217 30 LEU HD1 H 0.69 0.03 2 - 218 30 LEU HD2 H -0.03 0.03 2 - 219 30 LEU HG H 1.14 0.03 1 - 220 30 LEU C C 178.59 0.4 1 - 221 30 LEU CA C 53.17 0.4 1 - 222 30 LEU CB C 46.56 0.4 1 - 223 30 LEU CD1 C 24.15 0.4 1 - 224 30 LEU CD2 C 25.46 0.4 1 - 225 30 LEU CG C 27.20 0.4 1 - 226 30 LEU N N 122.21 0.4 1 - 227 31 TRP H H 8.95 0.03 1 - 228 31 TRP HA H 5.83 0.03 1 - 229 31 TRP HB2 H 2.58 0.03 2 - 230 31 TRP HB3 H 3.48 0.03 2 - 231 31 TRP HD1 H 6.80 0.03 1 - 232 31 TRP HE1 H 10.11 0.03 1 - 233 31 TRP HE3 H 7.25 0.03 1 - 234 31 TRP HH2 H 7.06 0.03 1 - 235 31 TRP HZ2 H 6.95 0.03 1 - 236 31 TRP HZ3 H 6.93 0.03 1 - 237 31 TRP C C 174.31 0.4 1 - 238 31 TRP CA C 53.67 0.4 1 - 239 31 TRP CB C 31.50 0.4 1 - 240 31 TRP CD1 C 117.50 0.4 1 - 241 31 TRP CE3 C 121.00 0.4 1 - 242 31 TRP CZ2 C 114.21 0.4 1 - 243 31 TRP CZ3 C 114.21 0.4 1 - 244 31 TRP N N 127.50 0.4 1 - 245 31 TRP NE1 N 131.93 0.4 1 - 246 32 LEU H H 8.90 0.03 1 - 247 32 LEU HA H 4.55 0.03 1 - 248 32 LEU HB2 H 0.99 0.03 2 - 249 32 LEU HB3 H 1.72 0.03 2 - 250 32 LEU HD1 H -0.02 0.03 2 - 251 32 LEU HD2 H 0.72 0.03 2 - 252 32 LEU HG H 1.28 0.03 1 - 253 32 LEU C C 176.47 0.4 1 - 254 32 LEU CA C 52.56 0.4 1 - 255 32 LEU CB C 45.06 0.4 1 - 256 32 LEU CD1 C 25.44 0.4 1 - 257 32 LEU CD2 C 24.15 0.4 1 - 258 32 LEU CG C 26.55 0.4 1 - 259 32 LEU N N 126.60 0.4 1 - 260 33 ASP H H 8.95 0.03 1 - 261 33 ASP HA H 4.08 0.03 1 - 262 33 ASP HB2 H 3.10 0.03 2 - 263 33 ASP HB3 H 2.90 0.03 2 - 264 33 ASP C C 174.98 0.4 1 - 265 33 ASP CA C 57.02 0.4 1 - 266 33 ASP CB C 39.44 0.4 1 - 267 33 ASP N N 124.16 0.4 1 - 268 34 ASP H H 8.28 0.03 1 - 269 34 ASP HA H 4.98 0.03 1 - 270 34 ASP HB2 H 3.51 0.03 2 - 271 34 ASP HB3 H 2.33 0.03 2 - 273 34 ASP CA C 53.27 0.4 1 - 274 34 ASP CB C 39.49 0.4 1 - 276 35 THR H H 8.45 0.03 1 - 277 35 THR HA H 5.18 0.03 1 - 278 35 THR HB H 3.90 0.03 1 - 279 35 THR HG2 H 0.35 0.03 1 - 281 35 THR CA C 62.22 0.4 1 - 282 35 THR CB C 71.96 0.4 1 - 283 35 THR CG2 C 21.21 0.4 1 - 284 35 THR N N 115.72 0.4 1 - 285 36 VAL H H 9.23 0.03 1 - 286 36 VAL HA H 5.13 0.03 1 - 287 36 VAL HB H 1.69 0.03 1 - 288 36 VAL HG1 H 0.41 0.03 2 - 289 36 VAL HG2 H 0.56 0.03 2 - 290 36 VAL C C 173.96 0.4 1 - 291 36 VAL CA C 60.18 0.4 1 - 292 36 VAL CB C 33.63 0.4 1 - 293 36 VAL CG1 C 21.52 0.4 1 - 294 36 VAL CG2 C 21.74 0.4 1 - 295 36 VAL N N 125.37 0.4 1 - 296 37 TYR H H 9.38 0.03 1 - 297 37 TYR HA H 5.29 0.03 1 - 298 37 TYR HB2 H 2.60 0.03 2 - 299 37 TYR HB3 H 2.73 0.03 2 - 300 37 TYR HD1 H 7.01 0.03 3 - 301 37 TYR HE1 H 6.79 0.03 3 - 303 37 TYR CA C 56.05 0.4 1 - 304 37 TYR CB C 40.83 0.4 1 - 305 37 TYR CD1 C 133.47 0.4 3 - 306 37 TYR CE1 C 117.50 0.4 3 - 307 37 TYR N N 126.59 0.4 1 - 308 38 CYS H H 8.81 0.03 1 - 309 38 CYS HA H 5.16 0.03 1 - 310 38 CYS HB2 H 3.19 0.03 2 - 311 38 CYS HB3 H 2.44 0.03 2 - 312 38 CYS C C 169.57 0.4 1 - 313 38 CYS CA C 55.94 0.4 1 - 314 38 CYS CB C 29.20 0.4 1 - 315 38 CYS N N 116.82 0.4 1 - 316 39 PRO HA H 4.04 0.03 1 - 317 39 PRO HB2 H 1.57 0.03 2 - 318 39 PRO HD2 H 3.33 0.03 2 - 319 39 PRO HD3 H 4.17 0.03 2 - 320 39 PRO HG2 H 1.88 0.03 2 - 321 39 PRO CA C 63.96 0.4 1 - 322 39 PRO CB C 30.14 0.4 1 - 323 39 PRO CD C 51.26 0.4 1 - 324 39 PRO CG C 28.02 0.4 1 - 325 40 ARG H H 8.30 0.03 1 - 326 40 ARG HA H 4.19 0.03 1 - 327 40 ARG HB2 H 1.58 0.03 2 - 328 40 ARG HD2 H 4.25 0.03 2 - 329 40 ARG CA C 58.57 0.4 1 - 330 40 ARG CB C 29.36 0.4 1 - 331 40 ARG N N 121.88 0.4 1 - 332 41 HIS H H 8.20 0.03 1 - 333 41 HIS HA H 5.06 0.03 1 - 334 41 HIS HB2 H 3.39 0.03 2 - 335 41 HIS HB3 H 3.82 0.03 2 - 336 41 HIS HD2 H 7.91 0.03 1 - 337 41 HIS C C 175.77 0.4 1 - 338 41 HIS CA C 58.68 0.4 1 - 339 41 HIS CB C 28.42 0.4 1 - 340 41 HIS N N 128.07 0.4 1 - 341 42 VAL H H 7.17 0.03 1 - 342 42 VAL HA H 4.04 0.03 1 - 343 42 VAL HB H 2.03 0.03 1 - 344 42 VAL HG1 H 0.94 0.03 2 - 345 42 VAL HG2 H 0.86 0.03 2 - 346 42 VAL CA C 63.99 0.4 1 - 347 42 VAL CB C 32.15 0.4 1 - 348 42 VAL CG1 C 22.65 0.4 1 - 349 42 VAL CG2 C 21.34 0.4 1 - 350 42 VAL N N 123.19 0.4 1 - 351 43 ILE H H 7.42 0.03 1 - 352 43 ILE HA H 4.42 0.03 1 - 353 43 ILE HB H 2.10 0.03 1 - 354 43 ILE HD1 H 0.97 0.03 1 - 355 43 ILE HG12 H 1.44 0.03 1 - 356 43 ILE HG13 H 2.07 0.03 1 - 357 43 ILE HG2 H 1.15 0.03 1 - 358 43 ILE C C 175.07 0.4 1 - 359 43 ILE CA C 62.20 0.4 1 - 360 43 ILE CB C 38.23 0.4 1 - 361 43 ILE CD1 C 16.18 0.4 1 - 362 43 ILE CG1 C 23.84 0.4 1 - 363 43 ILE CG2 C 18.44 0.4 1 - 364 43 ILE N N 110.07 0.4 1 - 365 44 CYS H H 8.00 0.03 1 - 366 44 CYS HA H 4.54 0.03 1 - 367 44 CYS HB2 H 3.08 0.03 2 - 368 44 CYS HB3 H 3.27 0.03 2 - 369 44 CYS C C 176.39 0.4 1 - 370 44 CYS CA C 58.10 0.4 1 - 371 44 CYS CB C 29.42 0.4 1 - 372 44 CYS N N 120.45 0.4 1 - 373 45 THR H H 9.28 0.03 1 - 374 45 THR HA H 4.58 0.03 1 - 375 45 THR HB H 4.61 0.03 1 - 376 45 THR HG2 H 1.34 0.03 1 - 377 45 THR C C 175.52 0.4 1 - 378 45 THR CA C 61.17 0.4 1 - 379 45 THR CB C 71.40 0.4 1 - 380 45 THR CG2 C 22.00 0.4 1 - 381 45 THR N N 115.81 0.4 1 - 382 46 ALA H H 8.71 0.03 1 - 383 46 ALA HA H 4.03 0.03 1 - 384 46 ALA HB H 1.44 0.03 1 - 386 46 ALA CA C 55.53 0.4 1 - 387 46 ALA CB C 18.03 0.4 1 - 388 46 ALA N N 123.01 0.4 1 - 389 47 GLU H H 8.22 0.03 1 - 390 47 GLU HA H 4.05 0.03 1 - 391 47 GLU HB2 H 1.96 0.03 2 - 392 47 GLU HG2 H 2.23 0.03 2 - 393 47 GLU HG3 H 2.33 0.03 2 - 394 47 GLU C C 178.49 0.4 1 - 395 47 GLU CA C 58.93 0.4 1 - 396 47 GLU CB C 29.29 0.4 1 - 397 47 GLU CG C 36.87 0.4 1 - 399 48 ASP H H 7.65 0.03 1 - 400 48 ASP HA H 4.42 0.03 1 - 401 48 ASP HB2 H 2.74 0.03 2 - 402 48 ASP HB3 H 2.65 0.03 2 - 403 48 ASP C C 176.70 0.4 1 - 404 48 ASP CA C 56.31 0.4 1 - 405 48 ASP CB C 41.86 0.4 1 - 406 48 ASP N N 119.75 0.4 1 - 407 49 MET H H 7.32 0.03 1 - 408 49 MET HA H 4.24 0.03 1 - 409 49 MET HB2 H 2.11 0.03 2 - 410 49 MET HB3 H 2.04 0.03 2 - 411 49 MET HE H 1.83 0.03 1 - 412 49 MET HG2 H 2.63 0.03 2 - 413 49 MET HG3 H 2.69 0.03 2 - 414 49 MET C C 176.67 0.4 1 - 415 49 MET CA C 56.18 0.4 1 - 416 49 MET CB C 31.81 0.4 1 - 417 49 MET CE C 16.07 0.4 1 - 418 49 MET CG C 32.57 0.4 1 - 419 49 MET N N 113.60 0.4 1 - 420 50 LEU H H 7.40 0.03 1 - 421 50 LEU HA H 4.22 0.03 1 - 422 50 LEU HB2 H 1.70 0.03 2 - 423 50 LEU HB3 H 1.56 0.03 2 - 424 50 LEU HD1 H 0.94 0.03 2 - 425 50 LEU HD2 H 0.85 0.03 2 - 426 50 LEU HG H 1.70 0.03 1 - 427 50 LEU C C 177.55 0.4 1 - 428 50 LEU CA C 57.46 0.4 1 - 429 50 LEU CB C 41.66 0.4 1 - 430 50 LEU CD1 C 24.82 0.4 1 - 431 50 LEU CD2 C 23.49 0.4 1 - 432 50 LEU CG C 27.21 0.4 1 - 433 50 LEU N N 119.49 0.4 1 - 434 51 ASN H H 7.69 0.03 1 - 435 51 ASN HA H 4.77 0.03 1 - 436 51 ASN HB2 H 2.75 0.03 2 - 437 51 ASN HB3 H 2.69 0.03 2 - 438 51 ASN HD21 H 7.53 0.03 2 - 439 51 ASN HD22 H 6.74 0.03 2 - 440 51 ASN CA C 52.15 0.4 1 - 441 51 ASN CB C 38.22 0.4 1 - 442 51 ASN N N 113.07 0.4 1 - 443 51 ASN ND2 N 112.20 0.4 1 - 444 52 PRO HA H 4.17 0.03 1 - 445 52 PRO HB2 H 1.78 0.03 2 - 446 52 PRO HB3 H 0.59 0.03 2 - 447 52 PRO HD2 H 3.48 0.03 2 - 448 52 PRO HD3 H 3.67 0.03 2 - 449 52 PRO HG2 H 2.06 0.03 2 - 450 52 PRO HG3 H 2.02 0.03 2 - 451 52 PRO C C 176.26 0.4 1 - 452 52 PRO CA C 63.83 0.4 1 - 453 52 PRO CB C 31.54 0.4 1 - 454 52 PRO CD C 49.84 0.4 1 - 455 52 PRO CG C 27.32 0.4 1 - 456 53 ASN H H 8.38 0.03 1 - 457 53 ASN HA H 4.88 0.03 1 - 458 53 ASN HB2 H 3.10 0.03 2 - 459 53 ASN HB3 H 2.70 0.03 2 - 460 53 ASN HD21 H 7.54 0.03 2 - 461 53 ASN HD22 H 6.85 0.03 2 - 462 53 ASN C C 175.40 0.4 1 - 463 53 ASN CA C 51.16 0.4 1 - 464 53 ASN CB C 37.00 0.4 1 - 465 53 ASN N N 121.83 0.4 1 - 466 53 ASN ND2 N 112.56 0.4 1 - 467 54 TYR H H 8.18 0.03 1 - 468 54 TYR HA H 3.83 0.03 1 - 469 54 TYR HB2 H 2.87 0.03 2 - 470 54 TYR HB3 H 2.74 0.03 2 - 471 54 TYR HD1 H 6.99 0.03 3 - 472 54 TYR HE1 H 6.72 0.03 3 - 473 54 TYR C C 176.92 0.4 1 - 474 54 TYR CA C 64.62 0.4 1 - 475 54 TYR CB C 39.02 0.4 1 - 476 54 TYR N N 120.70 0.4 1 - 477 55 GLU H H 8.68 0.03 1 - 478 55 GLU HA H 3.96 0.03 1 - 479 55 GLU HB2 H 2.15 0.03 2 - 480 55 GLU HB3 H 2.04 0.03 2 - 481 55 GLU HG2 H 2.42 0.03 2 - 482 55 GLU HG3 H 2.31 0.03 2 - 483 55 GLU C C 178.50 0.4 1 - 484 55 GLU CA C 60.81 0.4 1 - 485 55 GLU CB C 28.97 0.4 1 - 486 55 GLU CG C 37.18 0.4 1 - 487 55 GLU N N 117.48 0.4 1 - 488 56 ASP H H 7.28 0.03 1 - 489 56 ASP HA H 4.43 0.03 1 - 490 56 ASP HB2 H 2.54 0.03 2 - 491 56 ASP C C 178.18 0.4 1 - 492 56 ASP CA C 56.94 0.4 1 - 493 56 ASP CB C 41.85 0.4 1 - 494 56 ASP N N 118.92 0.4 1 - 495 57 LEU H H 8.21 0.03 1 - 496 57 LEU HA H 3.97 0.03 1 - 497 57 LEU HB2 H 1.81 0.03 2 - 498 57 LEU HB3 H 1.20 0.03 2 - 499 57 LEU HD1 H 0.82 0.03 2 - 500 57 LEU HD2 H 0.60 0.03 2 - 501 57 LEU HG H 1.75 0.03 1 - 502 57 LEU C C 180.25 0.4 1 - 503 57 LEU CA C 57.60 0.4 1 - 504 57 LEU CB C 42.66 0.4 1 - 505 57 LEU CD1 C 22.46 0.4 1 - 506 57 LEU CD2 C 26.63 0.4 1 - 507 57 LEU CG C 26.57 0.4 1 - 508 57 LEU N N 117.97 0.4 1 - 509 58 LEU H H 8.31 0.03 1 - 510 58 LEU HA H 4.02 0.03 1 - 511 58 LEU HB2 H 2.00 0.03 2 - 512 58 LEU HB3 H 1.67 0.03 2 - 513 58 LEU HD1 H 0.96 0.03 2 - 514 58 LEU HD2 H 1.00 0.03 2 - 515 58 LEU HG H 1.89 0.03 1 - 516 58 LEU C C 179.35 0.4 1 - 517 58 LEU CA C 57.70 0.4 1 - 518 58 LEU CB C 41.81 0.4 1 - 519 58 LEU CD1 C 24.06 0.4 1 - 520 58 LEU CD2 C 26.29 0.4 1 - 521 58 LEU CG C 26.85 0.4 1 - 523 59 ILE H H 7.41 0.03 1 - 524 59 ILE HA H 4.10 0.03 1 - 525 59 ILE HB H 2.09 0.03 1 - 526 59 ILE HD1 H 0.97 0.03 1 - 527 59 ILE HG12 H 1.69 0.03 1 - 528 59 ILE HG13 H 1.44 0.03 1 - 529 59 ILE HG2 H 1.06 0.03 1 - 530 59 ILE C C 176.87 0.4 1 - 531 59 ILE CA C 63.46 0.4 1 - 532 59 ILE CB C 38.09 0.4 1 - 533 59 ILE CD1 C 13.62 0.4 1 - 534 59 ILE CG1 C 29.07 0.4 1 - 535 59 ILE CG2 C 17.61 0.4 1 - 536 59 ILE N N 116.75 0.4 1 - 537 60 ARG H H 7.10 0.03 1 - 538 60 ARG HA H 4.32 0.03 1 - 539 60 ARG HB2 H 2.09 0.03 2 - 540 60 ARG HB3 H 1.76 0.03 2 - 541 60 ARG HD2 H 3.22 0.03 2 - 542 60 ARG HD3 H 3.14 0.03 2 - 543 60 ARG HG2 H 1.84 0.03 2 - 544 60 ARG HG3 H 1.69 0.03 2 - 545 60 ARG C C 176.57 0.4 1 - 546 60 ARG CA C 56.50 0.4 1 - 547 60 ARG CB C 30.65 0.4 1 - 548 60 ARG CD C 43.65 0.4 1 - 549 60 ARG CG C 27.66 0.4 1 - 550 60 ARG N N 116.95 0.4 1 - 551 61 LYS H H 7.70 0.03 1 - 552 61 LYS HA H 4.37 0.03 1 - 553 61 LYS HB2 H 1.99 0.03 2 - 554 61 LYS HB3 H 1.49 0.03 2 - 555 61 LYS HD2 H 1.19 0.03 2 - 556 61 LYS HD3 H 1.46 0.03 2 - 557 61 LYS HE2 H 2.88 0.03 2 - 558 61 LYS HE3 H 2.80 0.03 2 - 559 61 LYS HG2 H 1.76 0.03 2 - 560 61 LYS C C 174.59 0.4 1 - 561 61 LYS CA C 53.67 0.4 1 - 562 61 LYS CB C 32.82 0.4 1 - 563 61 LYS CD C 27.79 0.4 1 - 564 61 LYS CE C 42.74 0.4 1 - 565 61 LYS CG C 24.21 0.4 1 - 566 61 LYS N N 119.14 0.4 1 - 567 62 SER H H 8.25 0.03 1 - 568 62 SER HA H 4.78 0.03 1 - 569 62 SER HB2 H 3.80 0.03 2 - 570 62 SER C C 175.23 0.4 1 - 571 62 SER CA C 56.68 0.4 1 - 572 62 SER CB C 66.03 0.4 1 - 573 62 SER N N 114.41 0.4 1 - 574 63 ASN HA H 4.40 0.03 1 - 575 63 ASN HB2 H 2.66 0.03 2 - 576 63 ASN HB3 H 2.92 0.03 2 - 577 63 ASN HD21 H 7.61 0.03 2 - 578 63 ASN HD22 H 6.45 0.03 2 - 579 63 ASN C C 176.48 0.4 1 - 580 63 ASN CA C 57.07 0.4 1 - 581 63 ASN CB C 37.49 0.4 1 - 582 63 ASN ND2 N 112.81 0.4 1 - 583 64 HIS H H 7.60 0.03 1 - 584 64 HIS HA H 4.60 0.03 1 - 585 64 HIS HB2 H 3.13 0.03 2 - 586 64 HIS HD2 H 7.05 0.03 1 - 587 64 HIS HE1 H 8.19 0.03 1 - 588 64 HIS C C 176.16 0.4 1 - 589 64 HIS CA C 56.71 0.4 1 - 590 64 HIS CB C 29.52 0.4 1 - 591 64 HIS CD2 C 119.90 0.4 1 - 592 64 HIS CE1 C 138.41 0.4 1 - 593 64 HIS N N 112.27 0.4 1 - 594 65 SER H H 7.73 0.03 1 - 595 65 SER HA H 4.13 0.03 1 - 596 65 SER HB2 H 3.18 0.03 2 - 597 65 SER HB3 H 3.54 0.03 2 - 598 65 SER C C 172.22 0.4 1 - 599 65 SER CA C 59.93 0.4 1 - 600 65 SER CB C 62.69 0.4 1 - 601 65 SER N N 115.88 0.4 1 - 602 66 PHE H H 7.08 0.03 1 - 603 66 PHE HA H 4.85 0.03 1 - 604 66 PHE HB2 H 2.90 0.03 2 - 605 66 PHE HB3 H 2.54 0.03 2 - 606 66 PHE HD1 H 6.93 0.03 3 - 607 66 PHE HE1 H 6.54 0.03 3 - 608 66 PHE C C 173.39 0.4 1 - 609 66 PHE CA C 56.66 0.4 1 - 611 66 PHE CE1 C 127.99 0.4 3 - 612 66 PHE N N 116.80 0.4 1 - 613 67 LEU H H 8.91 0.03 1 - 614 67 LEU HA H 4.81 0.03 1 - 615 67 LEU HB2 H 1.62 0.03 2 - 616 67 LEU HB3 H 1.51 0.03 2 - 617 67 LEU HD1 H 0.83 0.03 2 - 618 67 LEU HD2 H 0.80 0.03 2 - 619 67 LEU HG H 1.45 0.03 1 - 620 67 LEU C C 175.65 0.4 1 - 621 67 LEU CA C 53.69 0.4 1 - 622 67 LEU CB C 43.46 0.4 1 - 623 67 LEU CD1 C 24.08 0.4 1 - 624 67 LEU CD2 C 24.59 0.4 1 - 625 67 LEU CG C 27.59 0.4 1 - 626 67 LEU N N 125.73 0.4 1 - 627 68 VAL H H 9.04 0.03 1 - 628 68 VAL HA H 4.92 0.03 1 - 629 68 VAL HB H 2.00 0.03 1 - 630 68 VAL HG1 H 0.55 0.03 2 - 631 68 VAL HG2 H 0.62 0.03 2 - 632 68 VAL C C 174.17 0.4 1 - 633 68 VAL CA C 60.67 0.4 1 - 634 68 VAL CB C 32.70 0.4 1 - 635 68 VAL CG1 C 22.31 0.4 1 - 636 68 VAL CG2 C 21.74 0.4 1 - 637 68 VAL N N 127.89 0.4 1 - 638 69 GLN H H 8.86 0.03 1 - 639 69 GLN HA H 4.88 0.03 1 - 640 69 GLN HB2 H 1.81 0.03 2 - 641 69 GLN HB3 H 1.97 0.03 2 - 642 69 GLN HE21 H 7.43 0.03 2 - 643 69 GLN HE22 H 6.63 0.03 2 - 644 69 GLN HG2 H 2.07 0.03 2 - 645 69 GLN HG3 H 2.11 0.03 2 - 646 69 GLN C C 173.68 0.4 1 - 647 69 GLN CA C 54.42 0.4 1 - 648 69 GLN CB C 32.57 0.4 1 - 649 69 GLN CG C 34.01 0.4 1 - 650 69 GLN N N 126.23 0.4 1 - 651 69 GLN NE2 N 111.24 0.4 1 - 652 70 ALA H H 8.97 0.03 1 - 653 70 ALA HA H 4.86 0.03 1 - 654 70 ALA HB H 1.19 0.03 1 - 655 70 ALA C C 177.19 0.4 1 - 656 70 ALA CA C 49.85 0.4 1 - 657 70 ALA CB C 19.68 0.4 1 - 658 70 ALA N N 131.39 0.4 1 - 659 71 GLY H H 9.01 0.03 1 - 660 71 GLY HA2 H 4.07 0.03 2 - 661 71 GLY HA3 H 3.68 0.03 2 - 662 71 GLY C C 174.66 0.4 1 - 663 71 GLY CA C 47.52 0.4 1 - 664 71 GLY N N 115.25 0.4 1 - 665 72 ASN H H 8.86 0.03 1 - 666 72 ASN HA H 4.71 0.03 1 - 667 72 ASN HB2 H 2.89 0.03 2 - 668 72 ASN HD21 H 7.54 0.03 2 - 669 72 ASN HD22 H 6.86 0.03 2 - 670 72 ASN C C 174.52 0.4 1 - 671 72 ASN CA C 53.29 0.4 1 - 672 72 ASN CB C 38.66 0.4 1 - 673 72 ASN N N 125.05 0.4 1 - 674 72 ASN ND2 N 112.75 0.4 1 - 675 73 VAL H H 7.84 0.03 1 - 676 73 VAL HA H 4.19 0.03 1 - 677 73 VAL HB H 2.25 0.03 1 - 678 73 VAL HG1 H 1.03 0.03 2 - 679 73 VAL HG2 H 0.89 0.03 2 - 680 73 VAL C C 174.13 0.4 1 - 681 73 VAL CA C 61.92 0.4 1 - 682 73 VAL CB C 33.92 0.4 1 - 683 73 VAL CG1 C 21.03 0.4 1 - 684 73 VAL CG2 C 20.87 0.4 1 - 685 73 VAL N N 120.71 0.4 1 - 686 74 GLN H H 8.46 0.03 1 - 687 74 GLN HA H 4.72 0.03 1 - 688 74 GLN HB2 H 1.93 0.03 2 - 689 74 GLN HB3 H 2.07 0.03 2 - 690 74 GLN HE21 H 7.55 0.03 2 - 691 74 GLN HE22 H 6.76 0.03 2 - 692 74 GLN HG2 H 2.18 0.03 2 - 693 74 GLN HG3 H 2.39 0.03 2 - 694 74 GLN C C 175.54 0.4 1 - 695 74 GLN CA C 54.93 0.4 1 - 697 74 GLN CG C 33.94 0.4 1 - 698 74 GLN N N 125.87 0.4 1 - 699 74 GLN NE2 N 111.85 0.4 1 - 700 75 LEU H H 8.31 0.03 1 - 701 75 LEU HA H 4.49 0.03 1 - 702 75 LEU HB2 H 1.22 0.03 2 - 703 75 LEU HB3 H 0.86 0.03 2 - 704 75 LEU HD1 H -0.61 0.03 2 - 705 75 LEU HD2 H 0.31 0.03 2 - 706 75 LEU HG H 0.98 0.03 1 - 707 75 LEU C C 175.61 0.4 1 - 708 75 LEU CA C 53.10 0.4 1 - 709 75 LEU CB C 42.74 0.4 1 - 710 75 LEU CD1 C 23.50 0.4 1 - 711 75 LEU CD2 C 22.64 0.4 1 - 712 75 LEU CG C 26.35 0.4 1 - 713 75 LEU N N 125.77 0.4 1 - 714 76 ARG H H 8.36 0.03 1 - 715 76 ARG HA H 4.21 0.03 1 - 716 76 ARG HB2 H 1.66 0.03 2 - 717 76 ARG HB3 H 1.72 0.03 2 - 718 76 ARG HD2 H 3.18 0.03 2 - 719 76 ARG HG2 H 1.37 0.03 2 - 720 76 ARG HG3 H 1.62 0.03 2 - 721 76 ARG C C 175.01 0.4 1 - 722 76 ARG CA C 56.30 0.4 1 - 723 76 ARG CB C 30.93 0.4 1 - 724 76 ARG CD C 43.41 0.4 1 - 725 76 ARG CG C 27.84 0.4 1 - 726 76 ARG N N 124.23 0.4 1 - 727 77 VAL H H 8.19 0.03 1 - 728 77 VAL HA H 4.24 0.03 1 - 729 77 VAL HB H 2.32 0.03 1 - 730 77 VAL HG1 H 0.89 0.03 2 - 731 77 VAL HG2 H 1.02 0.03 2 - 732 77 VAL C C 176.26 0.4 1 - 733 77 VAL CA C 63.04 0.4 1 - 734 77 VAL CB C 31.66 0.4 1 - 735 77 VAL CG1 C 23.56 0.4 1 - 736 77 VAL CG2 C 22.74 0.4 1 - 737 77 VAL N N 125.94 0.4 1 - 738 78 ILE H H 9.19 0.03 1 - 739 78 ILE HA H 4.55 0.03 1 - 740 78 ILE HB H 2.08 0.03 1 - 741 78 ILE HD1 H 0.73 0.03 1 - 742 78 ILE HG12 H 0.93 0.03 1 - 743 78 ILE HG13 H 0.54 0.03 1 - 744 78 ILE HG2 H 0.81 0.03 1 - 745 78 ILE C C 175.76 0.4 1 - 746 78 ILE CA C 60.66 0.4 1 - 747 78 ILE CB C 38.96 0.4 1 - 748 78 ILE CD1 C 13.75 0.4 1 - 749 78 ILE CG1 C 26.39 0.4 1 - 750 78 ILE CG2 C 17.81 0.4 1 - 751 78 ILE N N 120.45 0.4 1 - 752 79 GLY H H 7.71 0.03 1 - 753 79 GLY HA2 H 4.36 0.03 2 - 754 79 GLY HA3 H 3.92 0.03 2 - 755 79 GLY C C 171.18 0.4 1 - 756 79 GLY CA C 46.18 0.4 1 - 757 79 GLY N N 111.71 0.4 1 - 758 80 HIS H H 8.27 0.03 1 - 759 80 HIS HA H 5.46 0.03 1 - 760 80 HIS HB2 H 2.46 0.03 2 - 761 80 HIS HB3 H 2.89 0.03 2 - 762 80 HIS HD2 H 6.54 0.03 1 - 763 80 HIS HE1 H 6.95 0.03 1 - 764 80 HIS C C 172.37 0.4 1 - 765 80 HIS CA C 55.42 0.4 1 - 766 80 HIS CB C 32.68 0.4 1 - 767 80 HIS CD2 C 122.75 0.4 1 - 768 80 HIS CE1 C 131.43 0.4 1 - 769 80 HIS N N 115.75 0.4 1 - 770 81 SER H H 8.44 0.03 1 - 771 81 SER HA H 4.53 0.03 1 - 772 81 SER HB2 H 3.95 0.03 2 - 773 81 SER HB3 H 3.84 0.03 2 - 774 81 SER C C 171.19 0.4 1 - 775 81 SER CA C 57.67 0.4 1 - 776 81 SER CB C 65.38 0.4 1 - 777 81 SER N N 112.60 0.4 1 - 778 82 MET H H 8.93 0.03 1 - 779 82 MET HA H 5.08 0.03 1 - 780 82 MET HB2 H 2.14 0.03 2 - 781 82 MET HB3 H 1.85 0.03 2 - 782 82 MET HE H 2.06 0.03 1 - 783 82 MET HG2 H 2.47 0.03 2 - 784 82 MET HG3 H 2.33 0.03 2 - 785 82 MET C C 174.63 0.4 1 - 786 82 MET CA C 55.24 0.4 1 - 787 82 MET CB C 36.28 0.4 1 - 788 82 MET CE C 16.05 0.4 1 - 789 82 MET CG C 31.54 0.4 1 - 790 82 MET N N 121.55 0.4 1 - 791 83 GLN H H 8.87 0.03 1 - 792 83 GLN HA H 4.51 0.03 1 - 793 83 GLN HB2 H 1.83 0.03 2 - 794 83 GLN HB3 H 1.66 0.03 2 - 795 83 GLN HE21 H 7.24 0.03 2 - 796 83 GLN HE22 H 6.95 0.03 2 - 797 83 GLN HG2 H 2.29 0.03 2 - 798 83 GLN C C 173.68 0.4 1 - 799 83 GLN CA C 54.58 0.4 1 - 800 83 GLN CB C 30.50 0.4 1 - 801 83 GLN CG C 33.20 0.4 1 - 802 83 GLN N N 127.48 0.4 1 - 803 83 GLN NE2 N 111.15 0.4 1 - 804 84 ASN H H 9.26 0.03 1 - 805 84 ASN HA H 4.16 0.03 1 - 806 84 ASN HB2 H 3.32 0.03 2 - 807 84 ASN HB3 H 2.68 0.03 2 - 808 84 ASN HD21 H 7.81 0.03 2 - 809 84 ASN HD22 H 7.30 0.03 2 - 810 84 ASN C C 174.77 0.4 1 - 811 84 ASN CA C 55.94 0.4 1 - 812 84 ASN CB C 37.50 0.4 1 - 813 84 ASN N N 124.65 0.4 1 - 814 84 ASN ND2 N 117.15 0.4 1 - 815 85 CYS H H 8.47 0.03 1 - 816 85 CYS HA H 4.40 0.03 1 - 817 85 CYS HB2 H 2.54 0.03 2 - 818 85 CYS HB3 H 3.44 0.03 2 - 819 85 CYS C C 173.27 0.4 1 - 820 85 CYS CA C 59.71 0.4 1 - 821 85 CYS CB C 27.19 0.4 1 - 822 85 CYS N N 118.06 0.4 1 - 823 86 LEU H H 8.58 0.03 1 - 824 86 LEU HA H 4.99 0.03 1 - 825 86 LEU HB2 H 1.46 0.03 2 - 826 86 LEU HB3 H 1.77 0.03 2 - 827 86 LEU HD1 H 0.73 0.03 2 - 828 86 LEU HD2 H 0.66 0.03 2 - 829 86 LEU C C 176.46 0.4 1 - 830 86 LEU CA C 53.42 0.4 1 - 831 86 LEU CB C 44.17 0.4 1 - 832 86 LEU CD1 C 25.92 0.4 1 - 833 86 LEU CD2 C 26.62 0.4 1 - 834 86 LEU N N 120.39 0.4 1 - 835 87 LEU H H 8.98 0.03 1 - 836 87 LEU HA H 4.61 0.03 1 - 837 87 LEU HB2 H 1.17 0.03 2 - 838 87 LEU HB3 H 1.52 0.03 2 - 839 87 LEU HD1 H 0.72 0.03 2 - 840 87 LEU HD2 H 0.56 0.03 2 - 841 87 LEU HG H 1.23 0.03 1 - 842 87 LEU C C 174.22 0.4 1 - 843 87 LEU CA C 53.92 0.4 1 - 844 87 LEU CB C 44.42 0.4 1 - 845 87 LEU CD1 C 25.43 0.4 1 - 846 87 LEU CD2 C 25.86 0.4 1 - 847 87 LEU CG C 27.16 0.4 1 - 848 87 LEU N N 121.55 0.4 1 - 849 88 ARG H H 8.55 0.03 1 - 850 88 ARG HA H 4.60 0.03 1 - 851 88 ARG HB2 H 1.26 0.03 2 - 852 88 ARG HB3 H 1.50 0.03 2 - 853 88 ARG HD2 H 3.19 0.03 2 - 854 88 ARG HD3 H 3.09 0.03 2 - 855 88 ARG HG2 H 1.23 0.03 2 - 856 88 ARG HG3 H 1.17 0.03 2 - 857 88 ARG C C 175.53 0.4 1 - 858 88 ARG CA C 54.19 0.4 1 - 859 88 ARG CB C 31.21 0.4 1 - 860 88 ARG CD C 43.96 0.4 1 - 861 88 ARG CG C 27.18 0.4 1 - 862 88 ARG N N 121.41 0.4 1 - 863 89 LEU H H 9.58 0.03 1 - 864 89 LEU HA H 4.72 0.03 1 - 865 89 LEU HB2 H 1.68 0.03 2 - 866 89 LEU HB3 H 0.98 0.03 2 - 867 89 LEU HD1 H 0.31 0.03 2 - 868 89 LEU HD2 H -0.07 0.03 2 - 869 89 LEU HG H 1.17 0.03 1 - 870 89 LEU C C 175.29 0.4 1 - 871 89 LEU CA C 52.67 0.4 1 - 872 89 LEU CB C 42.00 0.4 1 - 873 89 LEU CD1 C 25.97 0.4 1 - 874 89 LEU CD2 C 22.77 0.4 1 - 875 89 LEU CG C 25.90 0.4 1 - 876 89 LEU N N 126.80 0.4 1 - 877 90 LYS H H 8.44 0.03 1 - 878 90 LYS HA H 4.92 0.03 1 - 879 90 LYS HB2 H 1.51 0.03 2 - 880 90 LYS HB3 H 1.45 0.03 2 - 881 90 LYS HD2 H 1.54 0.03 2 - 882 90 LYS HE2 H 2.88 0.03 2 - 883 90 LYS HG2 H 1.38 0.03 2 - 884 90 LYS HG3 H 1.25 0.03 2 - 886 90 LYS CA C 54.66 0.4 1 - 887 90 LYS CB C 32.48 0.4 1 - 888 90 LYS CD C 28.51 0.4 1 - 889 90 LYS CE C 41.89 0.4 1 - 890 90 LYS CG C 24.15 0.4 1 - 891 90 LYS N N 125.94 0.4 1 - 892 91 VAL H H 8.70 0.03 1 - 893 91 VAL HA H 5.59 0.03 1 - 894 91 VAL HB H 2.04 0.03 1 - 895 91 VAL HG1 H 0.81 0.03 2 - 896 91 VAL HG2 H 0.49 0.03 2 - 897 91 VAL C C 175.92 0.4 1 - 898 91 VAL CA C 58.58 0.4 1 - 899 91 VAL CB C 35.20 0.4 1 - 900 91 VAL CG1 C 18.10 0.4 1 - 901 91 VAL CG2 C 21.84 0.4 1 - 903 92 ASP H H 8.20 0.03 1 - 904 92 ASP HA H 4.30 0.03 1 - 905 92 ASP HB2 H 2.47 0.03 2 - 906 92 ASP HB3 H 3.12 0.03 2 - 907 92 ASP C C 175.42 0.4 1 - 908 92 ASP CA C 54.67 0.4 1 - 909 92 ASP CB C 41.18 0.4 1 - 910 92 ASP N N 117.83 0.4 1 - 911 93 THR H H 7.00 0.03 1 - 912 93 THR HA H 4.58 0.03 1 - 913 93 THR HB H 4.01 0.03 1 - 914 93 THR HG2 H 1.37 0.03 1 - 915 93 THR C C 172.19 0.4 1 - 916 93 THR CA C 61.19 0.4 1 - 917 93 THR CB C 72.72 0.4 1 - 918 93 THR CG2 C 20.33 0.4 1 - 919 93 THR N N 113.92 0.4 1 - 920 94 SER H H 8.59 0.03 1 - 921 94 SER HA H 4.54 0.03 1 - 922 94 SER HB2 H 3.64 0.03 2 - 923 94 SER C C 174.91 0.4 1 - 924 94 SER CA C 56.92 0.4 1 - 925 94 SER CB C 63.53 0.4 1 - 927 95 ASN H H 8.24 0.03 1 - 928 95 ASN HA H 3.35 0.03 1 - 929 95 ASN HB2 H 2.12 0.03 2 - 930 95 ASN HB3 H -0.37 0.03 2 - 931 95 ASN HD21 H 7.22 0.03 2 - 932 95 ASN HD22 H 6.27 0.03 2 - 933 95 ASN CA C 50.87 0.4 1 - 934 95 ASN CB C 34.63 0.4 1 - 935 95 ASN N N 124.34 0.4 1 - 936 95 ASN ND2 N 111.68 0.4 1 - 937 96 PRO HA H 4.42 0.03 1 - 938 96 PRO HB2 H 2.00 0.03 2 - 939 96 PRO HB3 H 2.31 0.03 2 - 940 96 PRO HD2 H 3.70 0.03 2 - 941 96 PRO HD3 H 4.14 0.03 2 - 942 96 PRO HG2 H 2.11 0.03 2 - 943 96 PRO HG3 H 1.87 0.03 2 - 944 96 PRO C C 176.80 0.4 1 - 945 96 PRO CA C 64.26 0.4 1 - 946 96 PRO CB C 32.16 0.4 1 - 947 96 PRO CD C 51.42 0.4 1 - 948 96 PRO CG C 26.82 0.4 1 - 949 97 LYS H H 7.50 0.03 1 - 950 97 LYS HA H 4.33 0.03 1 - 951 97 LYS HB2 H 1.51 0.03 2 - 952 97 LYS HB3 H 1.96 0.03 2 - 953 97 LYS HD2 H 1.70 0.03 2 - 954 97 LYS HE2 H 3.00 0.03 2 - 955 97 LYS HG2 H 1.24 0.03 2 - 956 97 LYS HG3 H 1.33 0.03 2 - 957 97 LYS C C 175.27 0.4 1 - 958 97 LYS CA C 54.56 0.4 1 - 959 97 LYS CB C 31.19 0.4 1 - 960 97 LYS CD C 29.23 0.4 1 - 961 97 LYS CE C 42.31 0.4 1 - 962 97 LYS CG C 25.38 0.4 1 - 963 97 LYS N N 118.33 0.4 1 - 964 98 THR H H 7.00 0.03 1 - 965 98 THR HA H 3.91 0.03 1 - 966 98 THR HB H 4.12 0.03 1 - 967 98 THR HG2 H 1.66 0.03 1 - 968 98 THR C C 172.33 0.4 1 - 969 98 THR CA C 63.27 0.4 1 - 970 98 THR CB C 71.19 0.4 1 - 971 98 THR CG2 C 21.09 0.4 1 - 972 98 THR N N 118.05 0.4 1 - 973 99 PRO HA H 4.77 0.03 1 - 974 99 PRO HB2 H 2.06 0.03 2 - 975 99 PRO HB3 H 2.24 0.03 2 - 976 99 PRO HD2 H 3.86 0.03 2 - 977 99 PRO HD3 H 3.67 0.03 2 - 978 99 PRO HG2 H 1.80 0.03 2 - 979 99 PRO HG3 H 1.83 0.03 2 - 980 99 PRO C C 176.09 0.4 1 - 981 99 PRO CA C 61.94 0.4 1 - 982 99 PRO CB C 32.16 0.4 1 - 983 99 PRO CD C 51.06 0.4 1 - 984 99 PRO CG C 25.87 0.4 1 - 985 100 LYS H H 8.27 0.03 1 - 986 100 LYS HA H 4.25 0.03 1 - 987 100 LYS HB2 H 1.85 0.03 2 - 988 100 LYS HD2 H 1.63 0.03 2 - 989 100 LYS HE2 H 2.92 0.03 2 - 990 100 LYS HG2 H 1.49 0.03 2 - 991 100 LYS HG3 H 1.35 0.03 2 - 993 100 LYS CA C 58.28 0.4 1 - 994 100 LYS CB C 31.73 0.4 1 - 995 100 LYS CD C 29.26 0.4 1 - 996 100 LYS CE C 42.15 0.4 1 - 997 100 LYS CG C 25.27 0.4 1 - 998 100 LYS N N 120.74 0.4 1 - 999 101 TYR H H 8.10 0.03 1 - 1000 101 TYR HA H 6.13 0.03 1 - 1001 101 TYR HB2 H 3.42 0.03 2 - 1002 101 TYR HB3 H 2.90 0.03 2 - 1003 101 TYR HD1 H 7.09 0.03 3 - 1004 101 TYR HE1 H 6.12 0.03 3 - 1005 101 TYR HH H 6.28 0.03 1 - 1006 101 TYR C C 173.69 0.4 1 - 1007 101 TYR CA C 56.33 0.4 1 - 1008 101 TYR CB C 42.96 0.4 1 - 1009 101 TYR N N 121.96 0.4 1 - 1010 102 LYS H H 8.91 0.03 1 - 1011 102 LYS HA H 4.30 0.03 1 - 1012 102 LYS HB2 H 1.68 0.03 2 - 1013 102 LYS HB3 H 1.73 0.03 2 - 1014 102 LYS HD2 H 1.56 0.03 2 - 1015 102 LYS HE2 H 2.88 0.03 2 - 1016 102 LYS HG2 H 1.29 0.03 2 - 1017 102 LYS HG3 H 1.17 0.03 2 - 1018 102 LYS C C 173.87 0.4 1 - 1019 102 LYS CA C 54.77 0.4 1 - 1020 102 LYS CB C 36.91 0.4 1 - 1021 102 LYS CD C 29.53 0.4 1 - 1022 102 LYS CE C 42.09 0.4 1 - 1023 102 LYS CG C 24.23 0.4 1 - 1024 102 LYS N N 118.12 0.4 1 - 1025 103 PHE H H 8.79 0.03 1 - 1026 103 PHE HA H 5.98 0.03 1 - 1027 103 PHE HB2 H 3.37 0.03 2 - 1028 103 PHE HB3 H 3.16 0.03 2 - 1029 103 PHE HD1 H 7.25 0.03 3 - 1030 103 PHE HE1 H 6.92 0.03 3 - 1031 103 PHE HZ H 6.45 0.03 1 - 1032 103 PHE C C 175.85 0.4 1 - 1033 103 PHE CA C 53.32 0.4 1 - 1034 103 PHE CB C 37.88 0.4 1 - 1035 103 PHE CD1 C 129.53 0.4 3 - 1036 103 PHE CE1 C 131.39 0.4 3 - 1037 103 PHE CZ C 129.02 0.4 1 - 1039 104 VAL H H 8.53 0.03 1 - 1040 104 VAL HA H 4.69 0.03 1 - 1041 104 VAL HB H 2.08 0.03 1 - 1042 104 VAL HG1 H 0.76 0.03 2 - 1043 104 VAL HG2 H 0.89 0.03 2 - 1044 104 VAL C C 173.30 0.4 1 - 1045 104 VAL CA C 59.66 0.4 1 - 1047 104 VAL CG1 C 20.20 0.4 1 - 1048 104 VAL CG2 C 21.19 0.4 1 - 1049 104 VAL N N 118.64 0.4 1 - 1050 105 ARG H H 8.44 0.03 1 - 1051 105 ARG HA H 5.15 0.03 1 - 1052 105 ARG HB2 H 1.92 0.03 2 - 1053 105 ARG HB3 H 1.68 0.03 2 - 1054 105 ARG HD2 H 3.30 0.03 2 - 1055 105 ARG HD3 H 3.12 0.03 2 - 1056 105 ARG HG2 H 1.91 0.03 2 - 1057 105 ARG HG3 H 1.83 0.03 2 - 1058 105 ARG HH22 H 5.03 0.03 1 - 1059 105 ARG CA C 55.06 0.4 1 - 1060 105 ARG CB C 32.18 0.4 1 - 1061 105 ARG CD C 43.73 0.4 1 - 1062 105 ARG CG C 29.04 0.4 1 - 1063 105 ARG N N 124.62 0.4 1 - 1064 106 ILE H H 8.26 0.03 1 - 1065 106 ILE HA H 4.76 0.03 1 - 1066 106 ILE HB H 1.81 0.03 1 - 1067 106 ILE HD1 H 0.55 0.03 1 - 1068 106 ILE HG12 H 1.21 0.03 1 - 1069 106 ILE HG13 H 1.05 0.03 1 - 1070 106 ILE HG2 H 0.71 0.03 1 - 1071 106 ILE C C 172.88 0.4 1 - 1072 106 ILE CA C 60.18 0.4 1 - 1073 106 ILE CB C 41.21 0.4 1 - 1074 106 ILE CD1 C 16.05 0.4 1 - 1075 106 ILE CG1 C 27.08 0.4 1 - 1076 106 ILE CG2 C 17.42 0.4 1 - 1077 106 ILE N N 123.37 0.4 1 - 1078 107 GLN H H 7.75 0.03 1 - 1079 107 GLN HA H 5.01 0.03 1 - 1080 107 GLN HB2 H 1.82 0.03 2 - 1081 107 GLN HB3 H 2.31 0.03 2 - 1082 107 GLN HE21 H 7.62 0.03 2 - 1083 107 GLN HE22 H 6.90 0.03 2 - 1084 107 GLN HG2 H 2.48 0.03 2 - 1085 107 GLN C C 174.41 0.4 1 - 1086 107 GLN CA C 53.32 0.4 1 - 1087 107 GLN CB C 29.70 0.4 1 - 1088 107 GLN CG C 33.55 0.4 1 - 1089 107 GLN N N 117.24 0.4 1 - 1090 107 GLN NE2 N 113.43 0.4 1 - 1091 108 PRO HA H 4.03 0.03 1 - 1092 108 PRO HB2 H 1.67 0.03 2 - 1093 108 PRO HB3 H 1.96 0.03 2 - 1094 108 PRO HD2 H 3.71 0.03 2 - 1095 108 PRO HD3 H 4.05 0.03 2 - 1096 108 PRO HG2 H 1.48 0.03 2 - 1097 108 PRO HG3 H 1.90 0.03 2 - 1098 108 PRO C C 176.22 0.4 1 - 1099 108 PRO CA C 64.44 0.4 1 - 1100 108 PRO CB C 31.50 0.4 1 - 1101 108 PRO CD C 51.06 0.4 1 - 1102 108 PRO CG C 27.91 0.4 1 - 1103 109 GLY H H 8.36 0.03 1 - 1104 109 GLY HA2 H 4.31 0.03 2 - 1105 109 GLY HA3 H 3.56 0.03 2 - 1106 109 GLY C C 173.39 0.4 1 - 1107 109 GLY CA C 45.53 0.4 1 - 1108 109 GLY N N 110.83 0.4 1 - 1109 110 GLN H H 7.42 0.03 1 - 1110 110 GLN HA H 4.58 0.03 1 - 1111 110 GLN HB2 H 2.27 0.03 2 - 1112 110 GLN HB3 H 2.15 0.03 2 - 1113 110 GLN HE21 H 7.62 0.03 2 - 1114 110 GLN HE22 H 6.92 0.03 2 - 1115 110 GLN HG2 H 2.39 0.03 2 - 1116 110 GLN C C 175.75 0.4 1 - 1117 110 GLN CA C 55.66 0.4 1 - 1118 110 GLN CB C 29.67 0.4 1 - 1119 110 GLN CG C 34.24 0.4 1 - 1120 110 GLN N N 119.92 0.4 1 - 1121 110 GLN NE2 N 112.34 0.4 1 - 1122 111 THR H H 8.44 0.03 1 - 1123 111 THR HA H 4.79 0.03 1 - 1124 111 THR HB H 4.03 0.03 1 - 1125 111 THR HG2 H 1.12 0.03 1 - 1126 111 THR C C 174.29 0.4 1 - 1127 111 THR CA C 62.46 0.4 1 - 1128 111 THR CB C 70.28 0.4 1 - 1129 111 THR CG2 C 21.96 0.4 1 - 1130 111 THR N N 119.17 0.4 1 - 1131 112 PHE H H 8.91 0.03 1 - 1132 112 PHE HA H 4.99 0.03 1 - 1133 112 PHE HB2 H 2.54 0.03 2 - 1134 112 PHE HB3 H 2.96 0.03 2 - 1135 112 PHE HD1 H 6.89 0.03 3 - 1136 112 PHE HE1 H 6.59 0.03 3 - 1137 112 PHE HZ H 6.97 0.03 1 - 1138 112 PHE C C 172.46 0.4 1 - 1139 112 PHE CA C 55.79 0.4 1 - 1140 112 PHE CB C 39.79 0.4 1 - 1141 112 PHE CD1 C 133.47 0.4 3 - 1142 112 PHE N N 120.43 0.4 1 - 1143 113 SER H H 8.46 0.03 1 - 1144 113 SER HA H 5.02 0.03 1 - 1145 113 SER HB2 H 3.06 0.03 2 - 1146 113 SER HB3 H 2.73 0.03 2 - 1147 113 SER C C 172.29 0.4 1 - 1148 113 SER CA C 57.68 0.4 1 - 1149 113 SER CB C 64.99 0.4 1 - 1150 113 SER N N 114.89 0.4 1 - 1151 114 VAL H H 9.16 0.03 1 - 1152 114 VAL HA H 5.00 0.03 1 - 1153 114 VAL HB H 1.82 0.03 1 - 1154 114 VAL HG1 H 0.86 0.03 2 - 1155 114 VAL HG2 H 0.81 0.03 2 - 1156 114 VAL C C 175.13 0.4 1 - 1157 114 VAL CA C 60.17 0.4 1 - 1158 114 VAL CB C 35.31 0.4 1 - 1159 114 VAL CG1 C 20.85 0.4 1 - 1160 114 VAL CG2 C 23.61 0.4 1 - 1161 114 VAL N N 121.24 0.4 1 - 1162 115 LEU H H 8.14 0.03 1 - 1163 115 LEU HA H 5.15 0.03 1 - 1164 115 LEU HB2 H 1.47 0.03 2 - 1165 115 LEU HD1 H 0.98 0.03 2 - 1166 115 LEU HD2 H 0.92 0.03 2 - 1167 115 LEU HG H 2.37 0.03 1 - 1168 115 LEU C C 175.01 0.4 1 - 1169 115 LEU CA C 53.17 0.4 1 - 1171 115 LEU CD1 C 24.00 0.4 1 - 1172 115 LEU CD2 C 26.64 0.4 1 - 1173 115 LEU N N 128.02 0.4 1 - 1174 116 ALA H H 8.85 0.03 1 - 1175 116 ALA HA H 4.28 0.03 1 - 1176 116 ALA HB H 1.47 0.03 1 - 1177 116 ALA C C 176.24 0.4 1 - 1178 116 ALA CA C 52.68 0.4 1 - 1179 116 ALA CB C 19.32 0.4 1 - 1180 116 ALA N N 131.89 0.4 1 - 1181 117 CYS H H 8.38 0.03 1 - 1182 117 CYS HA H 4.91 0.03 1 - 1183 117 CYS HB2 H 2.70 0.03 2 - 1184 117 CYS HB3 H 2.44 0.03 2 - 1185 117 CYS C C 172.88 0.4 1 - 1186 117 CYS CA C 57.85 0.4 1 - 1187 117 CYS CB C 29.68 0.4 1 - 1189 118 TYR H H 8.25 0.03 1 - 1190 118 TYR HA H 4.92 0.03 1 - 1191 118 TYR HB2 H 2.92 0.03 2 - 1192 118 TYR HB3 H 3.03 0.03 2 - 1193 118 TYR HD1 H 7.12 0.03 3 - 1194 118 TYR HE1 H 6.86 0.03 3 - 1195 118 TYR C C 175.79 0.4 1 - 1196 118 TYR CA C 56.18 0.4 1 - 1197 118 TYR CB C 39.80 0.4 1 - 1198 118 TYR CD1 C 133.25 0.4 3 - 1199 118 TYR CE1 C 118.37 0.4 3 - 1200 118 TYR N N 123.37 0.4 1 - 1201 119 ASN H H 9.33 0.03 1 - 1202 119 ASN HA H 4.13 0.03 1 - 1203 119 ASN HB2 H 2.52 0.03 2 - 1204 119 ASN HB3 H 2.94 0.03 2 - 1205 119 ASN HD21 H 6.66 0.03 2 - 1206 119 ASN HD22 H 7.32 0.03 2 - 1207 119 ASN C C 175.05 0.4 1 - 1208 119 ASN CA C 53.81 0.4 1 - 1210 119 ASN N N 125.97 0.4 1 - 1211 119 ASN ND2 N 111.46 0.4 1 - 1212 120 GLY H H 8.59 0.03 1 - 1213 120 GLY HA2 H 3.54 0.03 2 - 1214 120 GLY HA3 H 4.08 0.03 2 - 1215 120 GLY C C 173.22 0.4 1 - 1216 120 GLY CA C 45.40 0.4 1 - 1217 120 GLY N N 104.09 0.4 1 - 1218 121 SER H H 7.68 0.03 1 - 1219 121 SER HA H 5.11 0.03 1 - 1220 121 SER HB2 H 3.96 0.03 2 - 1221 121 SER HB3 H 3.81 0.03 2 - 1222 121 SER C C 172.40 0.4 1 - 1223 121 SER CA C 55.46 0.4 1 - 1224 121 SER CB C 64.36 0.4 1 - 1225 121 SER N N 115.68 0.4 1 - 1226 122 PRO HA H 4.84 0.03 1 - 1227 122 PRO HB2 H 2.18 0.03 2 - 1228 122 PRO HB3 H 2.09 0.03 2 - 1229 122 PRO HD2 H 4.10 0.03 2 - 1230 122 PRO HD3 H 3.88 0.03 2 - 1231 122 PRO HG2 H 1.95 0.03 2 - 1232 122 PRO HG3 H 2.28 0.03 2 - 1233 122 PRO C C 176.74 0.4 1 - 1234 122 PRO CA C 63.46 0.4 1 - 1235 122 PRO CB C 32.60 0.4 1 - 1236 122 PRO CD C 51.52 0.4 1 - 1237 122 PRO CG C 27.81 0.4 1 - 1238 123 SER H H 9.37 0.03 1 - 1239 123 SER HA H 4.82 0.03 1 - 1240 123 SER HB2 H 3.93 0.03 2 - 1241 123 SER HB3 H 3.89 0.03 2 - 1242 123 SER C C 174.52 0.4 1 - 1243 123 SER CA C 57.94 0.4 1 - 1244 123 SER CB C 64.55 0.4 1 - 1245 123 SER N N 119.72 0.4 1 - 1246 124 GLY H H 7.67 0.03 1 - 1247 124 GLY HA2 H 4.01 0.03 2 - 1248 124 GLY HA3 H 3.92 0.03 2 - 1249 124 GLY C C 170.26 0.4 1 - 1250 124 GLY CA C 45.06 0.4 1 - 1251 124 GLY N N 108.17 0.4 1 - 1252 125 VAL H H 7.87 0.03 1 - 1253 125 VAL HA H 5.06 0.03 1 - 1254 125 VAL HB H 1.77 0.03 1 - 1255 125 VAL HG1 H 0.78 0.03 2 - 1256 125 VAL HG2 H 0.98 0.03 2 - 1257 125 VAL C C 174.96 0.4 1 - 1258 125 VAL CA C 60.71 0.4 1 - 1259 125 VAL CB C 33.20 0.4 1 - 1260 125 VAL CG1 C 21.81 0.4 1 - 1261 125 VAL CG2 C 22.40 0.4 1 - 1262 125 VAL N N 119.52 0.4 1 - 1263 126 TYR H H 8.81 0.03 1 - 1264 126 TYR HA H 4.39 0.03 1 - 1265 126 TYR HB2 H 2.03 0.03 2 - 1266 126 TYR HB3 H 1.64 0.03 2 - 1267 126 TYR HD1 H 6.56 0.03 3 - 1268 126 TYR HE1 H 6.99 0.03 3 - 1269 126 TYR HH H 6.00 0.03 1 - 1271 126 TYR CA C 56.41 0.4 1 - 1272 126 TYR CB C 41.51 0.4 1 - 1273 126 TYR CD1 C 133.47 0.4 3 - 1274 126 TYR N N 126.21 0.4 1 - 1275 127 GLN H H 8.52 0.03 1 - 1276 127 GLN HA H 4.72 0.03 1 - 1277 127 GLN HB2 H 1.78 0.03 2 - 1278 127 GLN HB3 H 1.83 0.03 2 - 1279 127 GLN HE21 H 7.27 0.03 2 - 1280 127 GLN HE22 H 6.70 0.03 2 - 1281 127 GLN HG2 H 2.10 0.03 2 - 1282 127 GLN C C 175.46 0.4 1 - 1283 127 GLN CA C 55.47 0.4 1 - 1284 127 GLN CB C 30.02 0.4 1 - 1285 127 GLN CG C 34.55 0.4 1 - 1287 127 GLN NE2 N 112.15 0.4 1 - 1288 128 CYS H H 8.80 0.03 1 - 1289 128 CYS HA H 4.69 0.03 1 - 1290 128 CYS HB2 H 2.38 0.03 2 - 1291 128 CYS HB3 H 2.02 0.03 2 - 1292 128 CYS C C 170.13 0.4 1 - 1293 128 CYS CA C 56.66 0.4 1 - 1294 128 CYS CB C 31.52 0.4 1 - 1295 128 CYS N N 121.25 0.4 1 - 1296 129 ALA H H 7.53 0.03 1 - 1297 129 ALA HA H 4.42 0.03 1 - 1298 129 ALA HB H 1.00 0.03 1 - 1299 129 ALA C C 176.90 0.4 1 - 1300 129 ALA CA C 51.23 0.4 1 - 1301 129 ALA CB C 22.12 0.4 1 - 1302 129 ALA N N 117.02 0.4 1 - 1303 130 MET H H 9.13 0.03 1 - 1304 130 MET HA H 4.35 0.03 1 - 1305 130 MET HB2 H 2.35 0.03 2 - 1306 130 MET HB3 H 1.86 0.03 2 - 1307 130 MET HE H 1.08 0.03 1 - 1308 130 MET HG2 H 2.18 0.03 2 - 1309 130 MET HG3 H 1.93 0.03 2 - 1310 130 MET C C 177.51 0.4 1 - 1311 130 MET CA C 56.67 0.4 1 - 1312 130 MET CB C 33.01 0.4 1 - 1313 130 MET CE C 16.54 0.4 1 - 1314 130 MET CG C 32.27 0.4 1 - 1315 130 MET N N 119.60 0.4 1 - 1316 131 ARG H H 8.85 0.03 1 - 1317 131 ARG HA H 4.47 0.03 1 - 1318 131 ARG HB2 H 1.84 0.03 2 - 1319 131 ARG HB3 H 2.13 0.03 2 - 1320 131 ARG HD2 H 3.25 0.03 2 - 1321 131 ARG HG2 H 1.98 0.03 2 - 1322 131 ARG HG3 H 1.88 0.03 2 - 1323 131 ARG CA C 55.87 0.4 1 - 1324 131 ARG CB C 31.81 0.4 1 - 1325 131 ARG CD C 43.48 0.4 1 - 1326 131 ARG CG C 28.22 0.4 1 - 1327 131 ARG N N 123.88 0.4 1 - 1328 132 PRO HA H 4.02 0.03 1 - 1329 132 PRO HB2 H 2.38 0.03 2 - 1330 132 PRO HB3 H 1.87 0.03 2 - 1331 132 PRO HD2 H 3.74 0.03 2 - 1332 132 PRO HD3 H 3.88 0.03 2 - 1333 132 PRO HG2 H 2.14 0.03 2 - 1334 132 PRO HG3 H 1.96 0.03 2 - 1335 132 PRO C C 175.48 0.4 1 - 1336 132 PRO CA C 65.65 0.4 1 - 1337 132 PRO CB C 31.67 0.4 1 - 1338 132 PRO CD C 50.68 0.4 1 - 1339 132 PRO CG C 27.94 0.4 1 - 1340 133 ASN H H 7.17 0.03 1 - 1341 133 ASN HA H 4.78 0.03 1 - 1342 133 ASN HB2 H 2.83 0.03 2 - 1343 133 ASN HB3 H 3.53 0.03 2 - 1344 133 ASN HD22 H 7.30 0.03 2 - 1345 133 ASN C C 175.37 0.4 1 - 1346 133 ASN CA C 52.12 0.4 1 - 1348 133 ASN N N 111.60 0.4 1 - 1349 133 ASN ND2 N 111.00 0.4 1 - 1350 134 HIS H H 8.54 0.03 1 - 1351 134 HIS HA H 4.03 0.03 1 - 1352 134 HIS HB2 H 3.60 0.03 2 - 1353 134 HIS HB3 H 3.84 0.03 2 - 1354 134 HIS HD2 H 7.03 0.03 1 - 1355 134 HIS HE1 H 6.89 0.03 1 - 1357 134 HIS CA C 60.53 0.4 1 - 1358 134 HIS CB C 26.52 0.4 1 - 1360 135 THR H H 7.29 0.03 1 - 1361 135 THR HA H 5.06 0.03 1 - 1362 135 THR HB H 4.08 0.03 1 - 1363 135 THR HG2 H 1.09 0.03 1 - 1367 135 THR CG2 C 22.73 0.4 1 - 1369 136 ILE H H 8.11 0.03 1 - 1370 136 ILE HA H 4.56 0.03 1 - 1371 136 ILE HB H 1.47 0.03 1 - 1372 136 ILE HD1 H 0.40 0.03 1 - 1373 136 ILE HG12 H 0.72 0.03 1 - 1374 136 ILE HG13 H 1.51 0.03 1 - 1375 136 ILE HG2 H 0.69 0.03 1 - 1376 136 ILE C C 175.26 0.4 1 - 1377 136 ILE CA C 60.44 0.4 1 - 1378 136 ILE CB C 42.50 0.4 1 - 1379 136 ILE CD1 C 13.78 0.4 1 - 1380 136 ILE CG1 C 27.88 0.4 1 - 1381 136 ILE CG2 C 17.36 0.4 1 - 1382 136 ILE N N 117.50 0.4 1 - 1383 137 LYS H H 8.61 0.03 1 - 1384 137 LYS HA H 4.77 0.03 1 - 1385 137 LYS HB2 H 1.94 0.03 2 - 1386 137 LYS HB3 H 1.48 0.03 2 - 1387 137 LYS HD2 H 1.61 0.03 2 - 1388 137 LYS HE2 H 2.98 0.03 2 - 1389 137 LYS HE3 H 2.88 0.03 2 - 1390 137 LYS HG2 H 1.36 0.03 2 - 1391 137 LYS C C 173.13 0.4 1 - 1392 137 LYS CA C 54.67 0.4 1 - 1393 137 LYS CB C 34.21 0.4 1 - 1394 137 LYS CD C 29.39 0.4 1 - 1395 137 LYS CE C 42.12 0.4 1 - 1396 137 LYS CG C 25.24 0.4 1 - 1397 137 LYS N N 127.37 0.4 1 - 1398 138 GLY H H 8.63 0.03 1 - 1399 138 GLY HA2 H 3.44 0.03 2 - 1400 138 GLY HA3 H 3.80 0.03 2 - 1401 138 GLY C C 173.04 0.4 1 - 1402 138 GLY CA C 46.60 0.4 1 - 1403 138 GLY N N 113.94 0.4 1 - 1404 139 SER HA H 4.32 0.03 1 - 1405 139 SER HB2 H 3.90 0.03 2 - 1406 139 SER HB3 H 3.98 0.03 2 - 1407 139 SER CA C 60.03 0.4 1 - 1408 139 SER CB C 62.87 0.4 1 - 1409 141 LEU H H 5.86 0.03 1 - 1410 141 LEU HA H 3.99 0.03 1 - 1411 141 LEU HB2 H 0.21 0.03 2 - 1412 141 LEU HB3 H -0.28 0.03 2 - 1413 141 LEU HD1 H 0.51 0.03 2 - 1414 141 LEU HD2 H 0.23 0.03 2 - 1415 141 LEU C C 176.37 0.4 1 - 1416 141 LEU CA C 54.19 0.4 1 - 1418 141 LEU CD1 C 22.14 0.4 1 - 1419 141 LEU CD2 C 25.24 0.4 1 - 1420 141 LEU N N 118.85 0.4 1 - 1421 142 ASN H H 7.37 0.03 1 - 1422 142 ASN HA H 4.49 0.03 1 - 1423 142 ASN HB2 H 2.94 0.03 2 - 1424 142 ASN HB3 H 2.85 0.03 2 - 1425 142 ASN HD21 H 6.63 0.03 2 - 1426 142 ASN HD22 H 7.65 0.03 2 - 1427 142 ASN C C 177.22 0.4 1 - 1428 142 ASN CA C 54.78 0.4 1 - 1429 142 ASN CB C 37.18 0.4 1 - 1430 142 ASN N N 120.47 0.4 1 - 1431 142 ASN ND2 N 109.61 0.4 1 - 1432 143 GLY H H 9.76 0.03 1 - 1433 143 GLY HA2 H 4.20 0.03 2 - 1434 143 GLY HA3 H 4.03 0.03 2 - 1435 143 GLY C C 174.84 0.4 1 - 1436 143 GLY CA C 46.60 0.4 1 - 1437 143 GLY N N 113.28 0.4 1 - 1438 144 SER H H 7.83 0.03 1 - 1439 144 SER HA H 5.04 0.03 1 - 1440 144 SER HB2 H 3.80 0.03 2 - 1441 144 SER C C 174.08 0.4 1 - 1442 144 SER CA C 57.18 0.4 1 - 1444 144 SER N N 114.58 0.4 1 - 1445 145 CYS H H 8.11 0.03 1 - 1446 145 CYS HA H 5.22 0.03 1 - 1447 145 CYS HB2 H 2.76 0.03 2 - 1448 145 CYS HB3 H 3.27 0.03 2 - 1449 145 CYS C C 176.03 0.4 1 - 1450 145 CYS CA C 61.06 0.4 1 - 1451 145 CYS CB C 28.09 0.4 1 - 1452 145 CYS N N 121.45 0.4 1 - 1453 146 GLY H H 8.79 0.03 1 - 1454 146 GLY HA2 H 3.62 0.03 2 - 1455 146 GLY C C 172.36 0.4 1 - 1456 146 GLY CA C 45.45 0.4 1 - 1457 146 GLY N N 118.97 0.4 1 - 1458 147 SER H H 8.28 0.03 1 - 1459 147 SER HA H 4.66 0.03 1 - 1460 147 SER HB2 H 3.72 0.03 2 - 1461 147 SER HB3 H 4.29 0.03 2 - 1462 147 SER HG H 5.75 0.03 1 - 1463 147 SER C C 177.11 0.4 1 - 1464 147 SER CA C 61.95 0.4 1 - 1465 147 SER CB C 63.76 0.4 1 - 1466 147 SER N N 114.72 0.4 1 - 1467 148 VAL H H 9.00 0.03 1 - 1468 148 VAL HA H 5.57 0.03 1 - 1469 148 VAL HB H 2.67 0.03 1 - 1470 148 VAL HG1 H 1.18 0.03 2 - 1471 148 VAL HG2 H 1.30 0.03 2 - 1472 148 VAL C C 174.70 0.4 1 - 1473 148 VAL CA C 59.59 0.4 1 - 1474 148 VAL CB C 35.96 0.4 1 - 1475 148 VAL CG1 C 23.06 0.4 1 - 1476 148 VAL CG2 C 19.91 0.4 1 - 1477 148 VAL N N 114.77 0.4 1 - 1478 149 GLY H H 9.55 0.03 1 - 1479 149 GLY HA2 H 6.30 0.03 2 - 1480 149 GLY HA3 H 3.62 0.03 2 - 1481 149 GLY C C 174.66 0.4 1 - 1482 149 GLY CA C 44.44 0.4 1 - 1483 149 GLY N N 106.44 0.4 1 - 1484 150 PHE H H 9.42 0.03 1 - 1485 150 PHE HA H 5.80 0.03 1 - 1486 150 PHE HB2 H 2.48 0.03 2 - 1487 150 PHE HB3 H 3.05 0.03 2 - 1488 150 PHE HD1 H 6.79 0.03 3 - 1489 150 PHE HE1 H 7.24 0.03 3 - 1490 150 PHE HZ H 7.09 0.03 1 - 1491 150 PHE C C 172.81 0.4 1 - 1492 150 PHE CA C 56.66 0.4 1 - 1493 150 PHE CB C 41.95 0.4 1 - 1494 150 PHE CD1 C 132.94 0.4 3 - 1495 150 PHE CE1 C 131.08 0.4 3 - 1496 150 PHE CZ C 128.87 0.4 1 - 1497 150 PHE N N 119.41 0.4 1 - 1498 151 ASN H H 8.47 0.03 1 - 1499 151 ASN HA H 5.12 0.03 1 - 1500 151 ASN HB2 H 2.75 0.03 2 - 1501 151 ASN HB3 H 2.59 0.03 2 - 1502 151 ASN HD21 H 7.91 0.03 2 - 1503 151 ASN HD22 H 7.48 0.03 2 - 1504 151 ASN C C 173.53 0.4 1 - 1505 151 ASN CA C 53.16 0.4 1 - 1506 151 ASN CB C 43.68 0.4 1 - 1507 151 ASN N N 116.12 0.4 1 - 1508 151 ASN ND2 N 113.87 0.4 1 - 1509 152 ILE H H 8.93 0.03 1 - 1510 152 ILE HA H 4.63 0.03 1 - 1511 152 ILE HB H 1.85 0.03 1 - 1512 152 ILE HD1 H 0.80 0.03 1 - 1513 152 ILE HG12 H 1.08 0.03 1 - 1514 152 ILE HG13 H 1.65 0.03 1 - 1515 152 ILE HG2 H 0.76 0.03 1 - 1516 152 ILE C C 174.59 0.4 1 - 1517 152 ILE CA C 60.81 0.4 1 - 1518 152 ILE CB C 38.70 0.4 1 - 1519 152 ILE CD1 C 13.01 0.4 1 - 1520 152 ILE CG1 C 27.83 0.4 1 - 1521 152 ILE CG2 C 17.33 0.4 1 - 1522 152 ILE N N 121.55 0.4 1 - 1523 153 ASP H H 8.38 0.03 1 - 1524 153 ASP HA H 4.85 0.03 1 - 1525 153 ASP HB2 H 2.54 0.03 2 - 1526 153 ASP HB3 H 2.65 0.03 2 - 1527 153 ASP C C 175.51 0.4 1 - 1528 153 ASP CA C 52.95 0.4 1 - 1529 153 ASP CB C 42.66 0.4 1 - 1530 153 ASP N N 128.42 0.4 1 - 1531 154 TYR H H 8.78 0.03 1 - 1532 154 TYR HA H 3.99 0.03 1 - 1533 154 TYR HB2 H 3.14 0.03 2 - 1534 154 TYR HD1 H 7.12 0.03 3 - 1535 154 TYR HE1 H 6.86 0.03 3 - 1536 154 TYR C C 174.20 0.4 1 - 1537 154 TYR CA C 60.69 0.4 1 - 1538 154 TYR CB C 36.18 0.4 1 - 1539 154 TYR CD1 C 133.25 0.4 3 - 1540 154 TYR N N 121.96 0.4 1 - 1541 155 ASP H H 8.42 0.03 1 - 1542 155 ASP HA H 4.40 0.03 1 - 1543 155 ASP HB2 H 2.71 0.03 2 - 1544 155 ASP HB3 H 2.44 0.03 2 - 1545 155 ASP C C 174.20 0.4 1 - 1546 155 ASP CA C 53.90 0.4 1 - 1547 155 ASP CB C 40.99 0.4 1 - 1548 155 ASP N N 119.53 0.4 1 - 1549 156 CYS H H 7.92 0.03 1 - 1550 156 CYS HA H 4.60 0.03 1 - 1551 156 CYS HB2 H 3.00 0.03 2 - 1552 156 CYS HB3 H 2.54 0.03 2 - 1553 156 CYS C C 173.59 0.4 1 - 1554 156 CYS CA C 57.33 0.4 1 - 1555 156 CYS CB C 29.18 0.4 1 - 1556 156 CYS N N 118.56 0.4 1 - 1557 157 VAL H H 9.05 0.03 1 - 1558 157 VAL HA H 4.08 0.03 1 - 1559 157 VAL HB H 1.75 0.03 1 - 1560 157 VAL HG1 H -0.20 0.03 2 - 1561 157 VAL HG2 H 0.63 0.03 2 - 1563 157 VAL CA C 62.16 0.4 1 - 1564 157 VAL CB C 32.32 0.4 1 - 1565 157 VAL CG1 C 21.08 0.4 1 - 1566 157 VAL CG2 C 21.08 0.4 1 - 1567 157 VAL N N 129.76 0.4 1 - 1568 158 SER H H 9.08 0.03 1 - 1569 158 SER HA H 5.16 0.03 1 - 1570 158 SER HB2 H 3.64 0.03 2 - 1571 158 SER HB3 H 3.81 0.03 2 - 1573 158 SER CA C 56.18 0.4 1 - 1574 158 SER CB C 63.06 0.4 1 - 1575 158 SER N N 124.67 0.4 1 - 1576 159 PHE H H 9.25 0.03 1 - 1577 159 PHE HA H 5.04 0.03 1 - 1578 159 PHE HB2 H 3.34 0.03 2 - 1579 159 PHE HB3 H 3.10 0.03 2 - 1580 159 PHE HD1 H 7.39 0.03 3 - 1581 159 PHE HE1 H 7.15 0.03 3 - 1582 159 PHE HZ H 6.96 0.03 1 - 1583 159 PHE C C 175.86 0.4 1 - 1584 159 PHE CA C 59.93 0.4 1 - 1585 159 PHE CB C 40.85 0.4 1 - 1586 159 PHE CE1 C 129.48 0.4 3 - 1587 159 PHE CZ C 129.48 0.4 1 - 1588 159 PHE N N 125.37 0.4 1 - 1589 160 CYS H H 9.08 0.03 1 - 1590 160 CYS HA H 6.00 0.03 1 - 1591 160 CYS HB2 H 3.01 0.03 2 - 1592 160 CYS HB3 H 2.56 0.03 2 - 1593 160 CYS C C 173.10 0.4 1 - 1594 160 CYS CA C 55.04 0.4 1 - 1595 160 CYS CB C 33.65 0.4 1 - 1596 160 CYS N N 116.80 0.4 1 - 1597 161 TYR H H 7.70 0.03 1 - 1598 161 TYR HA H 5.55 0.03 1 - 1599 161 TYR HB2 H 2.48 0.03 2 - 1600 161 TYR HB3 H 2.12 0.03 2 - 1601 161 TYR HD1 H 6.77 0.03 3 - 1602 161 TYR HE2 H 6.57 0.03 3 - 1603 161 TYR C C 172.16 0.4 1 - 1604 161 TYR CA C 58.32 0.4 1 - 1605 161 TYR CB C 44.67 0.4 1 - 1606 161 TYR N N 126.18 0.4 1 - 1607 162 MET H H 8.58 0.03 1 - 1608 162 MET HA H 4.87 0.03 1 - 1609 162 MET HB2 H 1.45 0.03 2 - 1610 162 MET HB3 H 1.70 0.03 2 - 1611 162 MET HE H 1.89 0.03 1 - 1612 162 MET HG2 H 2.18 0.03 2 - 1613 162 MET CA C 54.73 0.4 1 - 1614 162 MET CB C 36.97 0.4 1 - 1615 162 MET CE C 16.71 0.4 1 - 1616 162 MET CG C 30.97 0.4 1 - 1617 162 MET N N 127.59 0.4 1 - 1618 163 HIS H H 9.20 0.03 1 - 1619 163 HIS HA H 4.23 0.03 1 - 1620 163 HIS HB2 H 3.02 0.03 2 - 1621 163 HIS HB3 H 3.23 0.03 2 - 1622 163 HIS HD2 H 6.60 0.03 1 - 1623 163 HIS HE1 H 7.05 0.03 1 - 1624 163 HIS CA C 58.58 0.4 1 - 1625 163 HIS CB C 33.37 0.4 1 - 1627 164 HIS H H 8.58 0.03 1 - 1628 164 HIS HA H 4.93 0.03 1 - 1629 164 HIS HB2 H 3.17 0.03 2 - 1630 164 HIS HB3 H 3.10 0.03 2 - 1631 164 HIS HD2 H 6.89 0.03 1 - 1632 164 HIS C C 174.69 0.4 1 - 1633 164 HIS CA C 59.32 0.4 1 - 1634 164 HIS CB C 37.08 0.4 1 - 1635 164 HIS N N 123.78 0.4 1 - 1636 165 MET H H 8.15 0.03 1 - 1637 165 MET HA H 5.02 0.03 1 - 1638 165 MET HB2 H 2.08 0.03 2 - 1639 165 MET HB3 H 1.95 0.03 2 - 1640 165 MET HE H 1.92 0.03 1 - 1641 165 MET HG2 H 2.56 0.03 2 - 1642 165 MET HG3 H 2.45 0.03 2 - 1643 165 MET C C 173.13 0.4 1 - 1644 165 MET CA C 54.66 0.4 1 - 1646 165 MET CE C 17.15 0.4 1 - 1647 165 MET CG C 31.25 0.4 1 - 1648 165 MET N N 113.92 0.4 1 - 1649 166 GLU H H 8.77 0.03 1 - 1650 166 GLU HA H 4.91 0.03 1 - 1651 166 GLU HB2 H 2.12 0.03 2 - 1652 166 GLU HB3 H 2.20 0.03 2 - 1653 166 GLU HG2 H 2.14 0.03 2 - 1654 166 GLU HG3 H 2.46 0.03 2 - 1655 166 GLU C C 175.66 0.4 1 - 1656 166 GLU CA C 55.42 0.4 1 - 1657 166 GLU CB C 30.91 0.4 1 - 1658 166 GLU CG C 36.16 0.4 1 - 1659 166 GLU N N 125.02 0.4 1 - 1660 167 LEU H H 8.89 0.03 1 - 1661 167 LEU HA H 4.68 0.03 1 - 1662 167 LEU HB2 H 1.58 0.03 2 - 1663 167 LEU HB3 H 1.54 0.03 2 - 1664 167 LEU HD1 H 0.80 0.03 2 - 1665 167 LEU HD2 H 0.51 0.03 2 - 1666 167 LEU HG H 1.49 0.03 1 - 1668 167 LEU CA C 53.42 0.4 1 - 1669 167 LEU CB C 40.49 0.4 1 - 1670 167 LEU CD1 C 22.99 0.4 1 - 1671 167 LEU CD2 C 25.60 0.4 1 - 1672 167 LEU CG C 27.73 0.4 1 - 1673 167 LEU N N 127.10 0.4 1 - 1674 168 PRO HA H 4.45 0.03 1 - 1675 168 PRO HB2 H 1.96 0.03 2 - 1676 168 PRO HB3 H 2.46 0.03 2 - 1677 168 PRO HD2 H 3.89 0.03 2 - 1678 168 PRO HD3 H 3.74 0.03 2 - 1679 168 PRO HG2 H 2.12 0.03 2 - 1680 168 PRO C C 179.46 0.4 1 - 1681 168 PRO CA C 64.62 0.4 1 - 1682 168 PRO CB C 32.08 0.4 1 - 1683 168 PRO CD C 50.64 0.4 1 - 1684 168 PRO CG C 27.85 0.4 1 - 1685 169 THR H H 6.98 0.03 1 - 1686 169 THR HA H 4.18 0.03 1 - 1687 169 THR HB H 4.49 0.03 1 - 1688 169 THR HG2 H 1.22 0.03 1 - 1689 169 THR C C 175.30 0.4 1 - 1690 169 THR CA C 62.07 0.4 1 - 1692 169 THR CG2 C 22.55 0.4 1 - 1693 169 THR N N 121.46 0.4 1 - 1694 170 GLY H H 8.30 0.03 1 - 1695 170 GLY HA2 H 3.86 0.03 2 - 1696 170 GLY HA3 H 4.06 0.03 2 - 1697 170 GLY C C 173.63 0.4 1 - 1698 170 GLY CA C 46.19 0.4 1 - 1699 170 GLY N N 109.56 0.4 1 - 1700 171 VAL H H 6.40 0.03 1 - 1701 171 VAL HA H 4.63 0.03 1 - 1702 171 VAL HB H 1.95 0.03 1 - 1703 171 VAL HG1 H 0.83 0.03 2 - 1704 171 VAL HG2 H 0.74 0.03 2 - 1705 171 VAL C C 173.62 0.4 1 - 1706 171 VAL CA C 59.69 0.4 1 - 1707 171 VAL CB C 34.24 0.4 1 - 1708 171 VAL CG1 C 21.89 0.4 1 - 1709 171 VAL CG2 C 19.06 0.4 1 - 1710 171 VAL N N 111.78 0.4 1 - 1711 172 HIS H H 8.65 0.03 1 - 1712 172 HIS HA H 5.46 0.03 1 - 1713 172 HIS HB2 H 3.15 0.03 2 - 1714 172 HIS HB3 H 2.80 0.03 2 - 1715 172 HIS HD2 H 6.78 0.03 1 - 1716 172 HIS HE1 H 7.53 0.03 1 - 1717 172 HIS CA C 57.03 0.4 1 - 1718 172 HIS CB C 35.65 0.4 1 - 1719 172 HIS N N 118.75 0.4 1 - 1720 173 ALA H H 9.41 0.03 1 - 1721 173 ALA HA H 5.40 0.03 1 - 1722 173 ALA HB H 1.13 0.03 1 - 1723 173 ALA C C 177.05 0.4 1 - 1724 173 ALA CA C 50.41 0.4 1 - 1725 173 ALA CB C 23.39 0.4 1 - 1726 173 ALA N N 125.16 0.4 1 - 1727 174 GLY H H 9.80 0.03 1 - 1728 174 GLY HA2 H 4.38 0.03 2 - 1729 174 GLY HA3 H 4.19 0.03 2 - 1730 174 GLY C C 170.32 0.4 1 - 1731 174 GLY CA C 46.26 0.4 1 - 1732 174 GLY N N 110.27 0.4 1 - 1733 175 THR H H 8.04 0.03 1 - 1734 175 THR HA H 4.60 0.03 1 - 1735 175 THR HB H 3.45 0.03 1 - 1736 175 THR HG2 H -0.87 0.03 1 - 1737 175 THR C C 173.99 0.4 1 - 1738 175 THR CA C 59.15 0.4 1 - 1739 175 THR CB C 73.17 0.4 1 - 1740 175 THR CG2 C 16.72 0.4 1 - 1741 175 THR N N 105.73 0.4 1 - 1742 176 ASP H H 7.24 0.03 1 - 1743 176 ASP HA H 4.55 0.03 1 - 1744 176 ASP HB2 H 3.46 0.03 2 - 1745 176 ASP HB3 H 2.37 0.03 2 - 1746 176 ASP C C 178.28 0.4 1 - 1747 176 ASP CA C 53.18 0.4 1 - 1748 176 ASP CB C 40.45 0.4 1 - 1749 176 ASP N N 117.35 0.4 1 - 1750 177 LEU H H 9.18 0.03 1 - 1751 177 LEU HA H 3.83 0.03 1 - 1752 177 LEU HB2 H 0.10 0.03 2 - 1753 177 LEU HB3 H 0.74 0.03 2 - 1754 177 LEU HD1 H 0.03 0.03 2 - 1755 177 LEU HD2 H 0.41 0.03 2 - 1756 177 LEU HG H 0.96 0.03 1 - 1757 177 LEU C C 175.64 0.4 1 - 1758 177 LEU CA C 52.67 0.4 1 - 1759 177 LEU CB C 36.03 0.4 1 - 1760 177 LEU CD1 C 21.49 0.4 1 - 1761 177 LEU CD2 C 23.29 0.4 1 - 1762 177 LEU CG C 28.29 0.4 1 - 1763 177 LEU N N 123.93 0.4 1 - 1764 178 GLU H H 7.63 0.03 1 - 1765 178 GLU HA H 4.16 0.03 1 - 1766 178 GLU HB2 H 2.08 0.03 2 - 1767 178 GLU HB3 H 1.86 0.03 2 - 1768 178 GLU HG2 H 2.11 0.03 2 - 1769 178 GLU HG3 H 2.18 0.03 2 - 1770 178 GLU C C 176.93 0.4 1 - 1771 178 GLU CA C 55.96 0.4 1 - 1773 178 GLU CG C 36.94 0.4 1 - 1774 178 GLU N N 113.77 0.4 1 - 1775 179 GLY H H 7.59 0.03 1 - 1776 179 GLY HA2 H 4.20 0.03 2 - 1777 179 GLY HA3 H 3.22 0.03 2 - 1778 179 GLY C C 173.01 0.4 1 - 1779 179 GLY CA C 46.46 0.4 1 - 1781 180 LYS H H 8.28 0.03 1 - 1782 180 LYS HA H 4.51 0.03 1 - 1783 180 LYS HB2 H 1.60 0.03 2 - 1784 180 LYS HB3 H 1.72 0.03 2 - 1785 180 LYS HD2 H 1.59 0.03 2 - 1786 180 LYS HE2 H 2.89 0.03 2 - 1787 180 LYS HG2 H 1.28 0.03 2 - 1788 180 LYS HG3 H 1.18 0.03 2 - 1789 180 LYS C C 173.01 0.4 1 - 1790 180 LYS CA C 54.66 0.4 1 - 1791 180 LYS CB C 32.02 0.4 1 - 1792 180 LYS CD C 29.36 0.4 1 - 1793 180 LYS CE C 42.13 0.4 1 - 1794 180 LYS CG C 24.93 0.4 1 - 1795 180 LYS N N 121.88 0.4 1 - 1796 181 PHE H H 9.30 0.03 1 - 1797 181 PHE HA H 3.82 0.03 1 - 1798 181 PHE HB2 H 2.97 0.03 2 - 1799 181 PHE HB3 H 2.91 0.03 2 - 1800 181 PHE HD1 H 7.36 0.03 3 - 1801 181 PHE HE1 H 6.75 0.03 3 - 1803 181 PHE CA C 61.11 0.4 1 - 1804 181 PHE CB C 39.03 0.4 1 - 1805 181 PHE CD1 C 133.06 0.4 3 - 1806 181 PHE N N 126.56 0.4 1 - 1807 182 TYR H H 8.83 0.03 1 - 1808 182 TYR HA H 4.53 0.03 1 - 1809 182 TYR HB2 H 3.34 0.03 2 - 1810 182 TYR HB3 H 3.49 0.03 2 - 1811 182 TYR HD1 H 7.12 0.03 3 - 1812 182 TYR HE1 H 7.28 0.03 3 - 1813 182 TYR C C 175.79 0.4 1 - 1814 182 TYR CA C 59.44 0.4 1 - 1815 182 TYR CB C 38.39 0.4 1 - 1816 182 TYR N N 122.35 0.4 1 - 1817 183 GLY H H 8.29 0.03 1 - 1818 183 GLY HA2 H 3.38 0.03 2 - 1819 183 GLY HA3 H 4.22 0.03 2 - 1820 183 GLY C C 172.14 0.4 1 - 1821 183 GLY CA C 44.93 0.4 1 - 1822 183 GLY N N 111.80 0.4 1 - 1823 184 PRO HA H 4.48 0.03 1 - 1824 184 PRO HB2 H 1.72 0.03 2 - 1825 184 PRO HB3 H 2.01 0.03 2 - 1826 184 PRO HD2 H 3.01 0.03 2 - 1827 184 PRO HD3 H 3.27 0.03 2 - 1828 184 PRO HG2 H 1.04 0.03 2 - 1829 184 PRO HG3 H 1.81 0.03 2 - 1830 184 PRO C C 175.31 0.4 1 - 1831 184 PRO CA C 63.26 0.4 1 - 1832 184 PRO CB C 29.93 0.4 1 - 1833 184 PRO CD C 49.39 0.4 1 - 1834 184 PRO CG C 26.33 0.4 1 - 1835 185 PHE H H 6.78 0.03 1 - 1836 185 PHE HA H 4.34 0.03 1 - 1837 185 PHE HB2 H 2.74 0.03 2 - 1838 185 PHE HB3 H 2.12 0.03 2 - 1839 185 PHE HD1 H 7.49 0.03 3 - 1840 185 PHE HE1 H 7.49 0.03 3 - 1841 185 PHE HZ H 7.37 0.03 1 - 1842 185 PHE C C 172.71 0.4 1 - 1843 185 PHE CA C 57.76 0.4 1 - 1844 185 PHE CB C 40.95 0.4 1 - 1845 185 PHE CD1 C 131.93 0.4 3 - 1846 185 PHE N N 120.18 0.4 1 - 1847 186 VAL H H 7.68 0.03 1 - 1848 186 VAL HA H 3.93 0.03 1 - 1849 186 VAL HB H 2.00 0.03 1 - 1850 186 VAL HG1 H 0.80 0.03 2 - 1851 186 VAL HG2 H 0.79 0.03 2 - 1852 186 VAL CA C 59.68 0.4 1 - 1853 186 VAL CB C 35.11 0.4 1 - 1854 186 VAL CG1 C 19.46 0.4 1 - 1855 186 VAL CG2 C 21.86 0.4 1 - 1856 186 VAL N N 112.30 0.4 1 - 1857 187 ASP H H 8.49 0.03 1 - 1858 187 ASP HA H 4.89 0.03 1 - 1859 187 ASP HB2 H 3.03 0.03 2 - 1860 187 ASP HB3 H 2.74 0.03 2 - 1861 187 ASP C C 174.42 0.4 1 - 1862 187 ASP CA C 52.16 0.4 1 - 1863 187 ASP CB C 37.94 0.4 1 - 1864 187 ASP N N 120.54 0.4 1 - 1865 188 ARG H H 7.81 0.03 1 - 1866 188 ARG HA H 4.59 0.03 1 - 1867 188 ARG HB2 H 1.93 0.03 2 - 1868 188 ARG HB3 H 1.82 0.03 2 - 1869 188 ARG HD2 H 3.24 0.03 2 - 1870 188 ARG HG2 H 1.52 0.03 2 - 1871 188 ARG C C 174.70 0.4 1 - 1872 188 ARG CA C 55.40 0.4 1 - 1873 188 ARG CB C 32.61 0.4 1 - 1874 188 ARG CD C 43.80 0.4 1 - 1875 188 ARG CG C 26.41 0.4 1 - 1876 188 ARG N N 117.62 0.4 1 - 1877 189 GLN H H 8.46 0.03 1 - 1878 189 GLN HA H 4.38 0.03 1 - 1879 189 GLN HB2 H 2.06 0.03 2 - 1880 189 GLN HB3 H 1.91 0.03 2 - 1881 189 GLN HE21 H 6.80 0.03 2 - 1882 189 GLN HE22 H 7.45 0.03 2 - 1883 189 GLN HG2 H 2.34 0.03 2 - 1884 189 GLN C C 175.54 0.4 1 - 1885 189 GLN CA C 56.61 0.4 1 - 1886 189 GLN CB C 29.21 0.4 1 - 1887 189 GLN CG C 33.81 0.4 1 - 1888 189 GLN N N 120.97 0.4 1 - 1889 189 GLN NE2 N 112.01 0.4 1 - 1890 190 THR H H 8.06 0.03 1 - 1891 190 THR HA H 4.37 0.03 1 - 1892 190 THR HB H 4.21 0.03 1 - 1893 190 THR HG2 H 1.20 0.03 1 - 1894 190 THR C C 173.98 0.4 1 - 1895 190 THR CA C 61.86 0.4 1 - 1897 190 THR CG2 C 21.48 0.4 1 - 1898 190 THR N N 115.53 0.4 1 - 1899 191 ALA H H 8.30 0.03 1 - 1900 191 ALA HA H 4.34 0.03 1 - 1901 191 ALA HB H 1.41 0.03 1 - 1902 191 ALA C C 177.19 0.4 1 - 1903 191 ALA CA C 52.93 0.4 1 - 1904 191 ALA CB C 19.18 0.4 1 - 1905 191 ALA N N 125.69 0.4 1 - 1906 192 GLN H H 8.22 0.03 1 - 1907 192 GLN HA H 4.33 0.03 1 - 1908 192 GLN HB2 H 2.10 0.03 2 - 1909 192 GLN HB3 H 1.98 0.03 2 - 1910 192 GLN HE21 H 7.50 0.03 2 - 1911 192 GLN HE22 H 6.92 0.03 2 - 1912 192 GLN HG2 H 2.39 0.03 2 - 1913 192 GLN HG3 H 2.18 0.03 2 - 1914 192 GLN C C 175.47 0.4 1 - 1915 192 GLN CA C 55.87 0.4 1 - 1916 192 GLN CB C 29.74 0.4 1 - 1917 192 GLN CG C 33.85 0.4 1 - 1918 192 GLN N N 119.30 0.4 1 - 1919 192 GLN NE2 N 112.77 0.4 1 - 1920 193 ALA H H 8.31 0.03 1 - 1921 193 ALA HA H 4.30 0.03 1 - 1922 193 ALA HB H 1.38 0.03 1 - 1923 193 ALA C C 177.19 0.4 1 - 1924 193 ALA CA C 52.59 0.4 1 - 1925 193 ALA CB C 19.24 0.4 1 - 1926 193 ALA N N 125.57 0.4 1 - 1927 194 ALA H H 8.25 0.03 1 - 1928 194 ALA HA H 4.35 0.03 1 - 1929 194 ALA HB H 1.41 0.03 1 - 1930 194 ALA C C 177.17 0.4 1 - 1931 194 ALA CA C 52.81 0.4 1 - 1932 194 ALA CB C 19.26 0.4 1 - 1933 194 ALA N N 123.53 0.4 1 - 1934 195 GLY H H 8.35 0.03 1 - 1935 195 GLY HA2 H 4.01 0.03 2 - 1939 196 THR H H 8.00 0.03 1 - 1940 196 THR HA H 4.38 0.03 1 - 1941 196 THR HB H 4.30 0.03 1 - 1942 196 THR HG2 H 1.19 0.03 1 - 1946 196 THR CG2 C 21.46 0.4 1 - 1948 197 ASP H H 8.46 0.03 1 - 1949 197 ASP HA H 4.71 0.03 1 - 1950 197 ASP HB2 H 2.75 0.03 2 - 1951 197 ASP HB3 H 2.66 0.03 2 - 1956 198 THR H H 8.10 0.03 1 - 1957 198 THR HA H 4.42 0.03 1 - 1958 198 THR HB H 4.31 0.03 1 - 1959 198 THR HG2 H 1.19 0.03 1 - 1963 198 THR CG2 C 21.31 0.4 1 - 1965 199 THR H H 7.83 0.03 1 - 1966 199 THR HA H 4.16 0.03 1 - 1967 199 THR HB H 4.23 0.03 1 - 1968 199 THR HG2 H 1.17 0.03 1 - 1972 199 THR CG2 C 21.78 0.4 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr17357.str.corr b/train_model/shifts/bmr17357.str.corr deleted file mode 100644 index c9932e2..0000000 --- a/train_model/shifts/bmr17357.str.corr +++ /dev/null @@ -1,1636 +0,0 @@ -data_17357 - -#Corrected using PDB structure: 1VYKA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 2 A HA 4.27 2.91 -# 37 R HA 3.72 4.42 -# 63 K HA 4.12 3.34 -# 69 K HA 4.03 2.48 -# 80 L HA 3.84 2.99 -#141 I HA 4.37 3.62 -# -#After reference correction, the following residues still -#have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 37 R CA 60.00 54.21 -#100 E CA 62.49 56.18 -# -#After reference correction, the following residues still -#have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -#149 G C 179.18 173.06 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -# 37 R H 8.89 6.84 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.06 -0.01 0.27 0.13 -0.49 -0.04 -# -#bmr17357.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr17357.str file): -#HA CA CB CO N HN -#N/A +0.13 +0.13 +0.13 -0.49 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.04 +/-0.20 +/-0.13 +/-0.18 +/-0.33 +/-0.06 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.373 0.939 0.997 0.726 0.826 0.526 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.157 0.988 0.623 0.862 1.502 0.263 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -PsbQ protein -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Hornicakova Michaela . . - 2 Muller Norbert . . - - stop_ - - _BMRB_accession_number 17357 - _BMRB_flat_file_name bmr17357.str - _Entry_type original - _Submission_date 2010-12-13 - _Accession_date 2010-12-13 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details 'extrinsic protein (16kDa) from Photosystem II' - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - "1H chemical shifts" 380 - "13C chemical shifts" 401 - "15N chemical shifts" 112 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2011-02-01 original author . - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title 'Backbone assignment and secondary structure of the PsbQ protein from Photosystem II.' - _Citation_status published - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID 21259076 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Horniakova Michaela . . - 2 Kohoutova Jaroslava . . - 3 Schlagnitweit Judith . . - 4 Wohlschlager Christian . . - 5 Ettrich Rudiger . . - 6 Fiala Radovan . . - 7 Schoefberger Wolfgang . . - 8 Muller Norbert . . - - stop_ - - _Journal_abbreviation 'Biomol. NMR Assignments' - _Journal_name_full 'Biomolecular NMR assignments' - _Journal_volume . - _Journal_issue . - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first . - _Page_last . - _Year 2011 - _Details . - - loop_ - _Keyword - - 'Photosystem II' - PsbQ - 'Missing link' - 'NMR resonance assignment' - 'protein-protein interaction' - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name 'PsbQ protein' - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - PsbQ $PsbQ_protein - - stop_ - - _System_molecular_weight 16000 - _System_physical_state native - _System_oligomer_state ? - _System_paramagnetic no - _System_thiol_state . - _Database_query_date . - _Details . - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_PsbQ_protein - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common PsbQ_protein - _Molecular_mass . - _Mol_thiol_state 'not present' - _Details . - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 148 - _Mol_residue_sequence -; -EARPIVVGPPPPLSGGLPGT -ENSDQARDGTLPYTKDRFYL -QPLPPTEAAQRAKVSASEIL -NVKQFIDRKAWPSLQNDLRL -RASYLRYDLKTVISAKPKDE -KKSLQELTSKLFSSIDNLDH -AAKIKSPTEAEKYYGQTVSN -INEVLAKLG -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 GLU 2 ALA 3 ARG 4 PRO 5 ILE - 6 VAL 7 VAL 8 GLY 9 PRO 10 PRO - 11 PRO 12 PRO 13 LEU 14 SER 15 GLY - 16 GLY 17 LEU 18 PRO 19 GLY 20 THR - 21 GLU 22 ASN 23 SER 24 ASP 25 GLN - 26 ALA 27 ARG 28 ASP 29 GLY 30 THR - 31 LEU 32 PRO 33 TYR 34 THR 35 LYS - 36 ASP 37 ARG 38 PHE 39 TYR 40 LEU - 41 GLN 42 PRO 43 LEU 44 PRO 45 PRO - 46 THR 47 GLU 48 ALA 49 ALA 50 GLN - 51 ARG 52 ALA 53 LYS 54 VAL 55 SER - 56 ALA 57 SER 58 GLU 59 ILE 60 LEU - 61 ASN 62 VAL 63 LYS 64 GLN 65 PHE - 66 ILE 67 ASP 68 ARG 69 LYS 70 ALA - 71 TRP 72 PRO 73 SER 74 LEU 75 GLN - 76 ASN 77 ASP 78 LEU 79 ARG 80 LEU - 81 ARG 82 ALA 83 SER 84 TYR 85 LEU - 86 ARG 87 TYR 88 ASP 89 LEU 90 LYS - 91 THR 92 VAL 93 ILE 94 SER 95 ALA - 96 LYS 97 PRO 98 LYS 99 ASP 100 GLU - 101 LYS 102 LYS 103 SER 104 LEU 105 GLN - 106 GLU 107 LEU 108 THR 109 SER 110 LYS - 111 LEU 112 PHE 113 SER 114 SER 115 ILE - 116 ASP 117 ASN 118 LEU 119 ASP 120 HIS - 121 ALA 122 ALA 123 LYS 124 ILE 125 LYS - 126 SER 127 PRO 128 THR 129 GLU 130 ALA - 131 GLU 132 LYS 133 TYR 134 TYR 135 GLY - 136 GLN 137 THR 138 VAL 139 SER 140 ASN - 141 ILE 142 ASN 143 GLU 144 VAL 145 LEU - 146 ALA 147 LYS 148 LEU 149 GLY - - stop_ - - _Sequence_homology_query_date . - _Sequence_homology_query_revised_last_date . - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $PsbQ_protein spinach 3562 Eukaryota Viridiplantae Spinacea oleracea - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $PsbQ_protein 'recombinant technology' . Escherichia coli . JR2592 - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $PsbQ_protein 0.5 mM '[U-99% 13C; U-99% 15N]' - D2O 10 % 'natural abundance' - H2O 90 % 'natural abundance' - 'sodium phosphate' 20 mM 'natural abundance' - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_CARA - _Saveframe_category software - - _Name CARA - _Version 1.8.4 - - loop_ - _Vendor - _Address - _Electronic_address - - 'Keller and Wuthrich' . . - - stop_ - - loop_ - _Task - - 'peak picking' - 'chemical shift assignment' - - stop_ - - _Details 'Application for the NMR spectra analysis and computer aided resonance assignment' - -save_ - - -save_TOPSPIN - _Saveframe_category software - - _Name TOPSPIN - _Version 2.1 - - loop_ - _Vendor - _Address - _Electronic_address - - 'Bruker Biospin' . . - - stop_ - - loop_ - _Task - - collection - processing - - stop_ - - _Details . - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 750 - _Details 'equipped with TCI cryoprobe, z-gradient, at the FMP institute in Berlin-Buch, Germany' - -save_ - - -save_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DRX - _Field_strength 600 - _Details 'at the FMP institute in Berlin-Buch, Germany' - -save_ - - -save_spectrometer_3 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 600 - _Details 'equipped with TCI cryoprobe with cold proton and carbon preamplifier, in NCBR Brno, Czech republic' - -save_ - - -save_spectrometer_4 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DRX - _Field_strength 500 - _Details 'equipped with TXI cryoprobe with cold proton preamplifier, Institute of Organic Chemistry, JKU Linz, Austria' - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_2D_1H-15N_HSQC_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $sample_1 - -save_ - - -save_3D_CBCA(CO)NH_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D CBCA(CO)NH' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCACB_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCACB' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCO_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCO' - _Sample_label $sample_1 - -save_ - - -save_3D_HN(CA)CO_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HN(CA)CO' - _Sample_label $sample_1 - -save_ - - -save_3D_HBHA(CO)NH_6 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HBHA(CO)NH' - _Sample_label $sample_1 - -save_ - - -save_3D_H(CCO)NH_7 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D H(CCO)NH' - _Sample_label $sample_1 - -save_ - - -save_3D_C(CO)NH_8 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D C(CO)NH' - _Sample_label $sample_1 - -save_ - - -save_3D_13C_detected_CBCACON_9 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 13C detected CBCACON' - _Sample_label $sample_1 - -save_ - - -save_3D_13C_detected_CBCANCO_10 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 13C detected CBCANCO' - _Sample_label $sample_1 - -save_ - - -save_2D_13C_detected_CON_11 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 13C detected CON' - _Sample_label $sample_1 - -save_ - - -save_2D_1H-15N_HSQC_12 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $sample_1 - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 300 . K - pH 7.00 . pH - pressure 1 . atm - 'ionic strength' 20 . mM - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0 external direct . . . 1.0 - DSS C 13 'methyl protons' ppm 0 external indirect . . . 0.25144953 - DSS N 15 'methyl protons' ppm 0 external indirect . . . 0.10132911 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# The values other than 1 are used for those atoms with different # -# chemical shifts that cannot be assigned to stereospecific atoms # -# or to specific residues or chains. # -# # -# Index Value Definition # -# # -# 1 Unique (including isolated methyl protons, # -# geminal atoms, and geminal methyl # -# groups with identical chemical shifts) # -# (e.g. ILE HD11, HD12, HD13 protons) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups (e.g. ASP HB2 and HB3 # -# protons, LEU CD1 and CD2 carbons, or # -# LEU HD11, HD12, HD13 and HD21, HD22, # -# HD23 methyl protons) # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. TYR HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. LYS HG and # -# HD protons or TRP HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # -# 6 Intermolecular ambiguities (e.g. ASP 31 CA # -# in monomer 1 and ASP 31 CA in monomer 2 # -# of an asymmetrical homodimer, duplex # -# DNA assignments, or other assignments # -# that may apply to atoms in one or more # -# molecule in the molecular assembly) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Experiment_label - - '2D 1H-15N HSQC' - '3D CBCA(CO)NH' - '3D HNCACB' - '3D HNCO' - '3D HN(CA)CO' - '3D HBHA(CO)NH' - '3D H(CCO)NH' - '3D C(CO)NH' - '3D 13C detected CBCACON' - '3D 13C detected CBCANCO' - '2D 13C detected CON' - - stop_ - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name PsbQ - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 GLU HA H 4.31 0.020 1 - 2 1 GLU HB2 H 2.04 0.020 2 - 3 1 GLU HB3 H 1.93 0.020 2 - 4 1 GLU HG2 H 2.25 0.020 1 - 5 1 GLU C C 175.87 0.3 1 - 6 1 GLU CA C 56.25 0.3 1 - 7 1 GLU CB C 30.48 0.3 1 - 8 1 GLU CG C 36.25 0.3 1 - 9 2 ALA H H 8.54 0.020 1 - 10 2 ALA HA H 4.33 0.020 1 - 11 2 ALA HB H 1.35 0.020 1 - 12 2 ALA C C 177.41 0.3 1 - 13 2 ALA CA C 52.30 0.3 1 - 14 2 ALA CB C 19.26 0.3 1 - 15 2 ALA N N 125.86 0.3 1 - 16 3 ARG H H 8.37 0.020 1 - 17 3 ARG C C 174.30 0.3 1 - 18 3 ARG CA C 53.78 0.3 1 - 19 3 ARG CB C 30.30 0.3 1 - 20 3 ARG N N 121.49 0.3 1 - 21 4 PRO HA H 4.41 0.020 1 - 22 4 PRO HB2 H 2.25 0.020 1 - 23 4 PRO HG2 H 1.98 0.020 2 - 24 4 PRO HG3 H 1.83 0.020 2 - 25 4 PRO HD2 H 3.78 0.020 2 - 26 4 PRO HD3 H 3.59 0.020 2 - 27 4 PRO C C 176.74 0.3 1 - 28 4 PRO CA C 62.78 0.3 1 - 29 4 PRO CB C 32.10 0.3 1 - 30 4 PRO CG C 27.45 0.3 1 - 31 4 PRO N N 136.56 0.3 1 - 32 5 ILE H H 8.31 0.020 1 - 33 5 ILE HA H 4.11 0.020 1 - 34 5 ILE HB H 1.79 0.020 1 - 35 5 ILE HG12 H 1.50 0.020 2 - 36 5 ILE HG13 H 1.18 0.020 2 - 37 5 ILE HG2 H 0.85 0.020 1 - 38 5 ILE HD1 H 0.58 0.020 1 - 39 5 ILE C C 176.32 0.3 1 - 40 5 ILE CA C 61.25 0.3 1 - 41 5 ILE CB C 38.69 0.3 1 - 42 5 ILE CG1 C 27.43 0.3 1 - 43 5 ILE CG2 C 17.52 0.3 1 - 44 5 ILE CD1 C 13.23 0.3 1 - 45 5 ILE N N 121.36 0.3 1 - 46 6 VAL H H 8.29 0.020 1 - 47 6 VAL HA H 4.14 0.020 1 - 48 6 VAL HB H 2.00 0.020 1 - 49 6 VAL HG1 H 0.86 0.020 1 - 50 6 VAL C C 175.93 0.3 1 - 51 6 VAL CA C 62.23 0.3 1 - 52 6 VAL CB C 32.90 0.3 1 - 53 6 VAL CG1 C 21.07 0.3 1 - 54 6 VAL N N 125.47 0.3 1 - 55 7 VAL H H 8.38 0.020 1 - 56 7 VAL HA H 4.14 0.020 1 - 57 7 VAL HB H 2.04 0.020 1 - 58 7 VAL HG1 H 0.90 0.020 1 - 59 7 VAL C C 176.22 0.3 1 - 60 7 VAL CA C 62.28 0.3 1 - 61 7 VAL CB C 32.84 0.3 1 - 62 7 VAL CG1 C 21.07 0.3 1 - 63 7 VAL N N 125.35 0.3 1 - 64 8 GLY H H 8.34 0.020 1 - 65 8 GLY HA2 H 4.15 0.020 2 - 66 8 GLY HA3 H 3.99 0.020 2 - 67 8 GLY C C 171.08 0.3 1 - 68 8 GLY CA C 44.45 0.3 1 - 69 8 GLY N N 112.94 0.3 1 - 70 9 PRO C C 174.58 0.3 1 - 71 9 PRO CA C 61.41 0.3 1 - 72 9 PRO CB C 30.90 0.3 1 - 73 9 PRO N N 135.29 0.3 1 - 74 10 PRO C C 174.43 0.3 1 - 75 10 PRO CA C 61.48 0.3 1 - 76 10 PRO CB C 30.43 0.3 1 - 77 10 PRO N N 136.47 0.3 1 - 78 11 PRO C C 174.93 0.3 1 - 79 11 PRO CA C 61.51 0.3 1 - 80 11 PRO CB C 30.98 0.3 1 - 81 11 PRO N N 135.93 0.3 1 - 82 12 PRO HA H 4.40 0.020 1 - 83 12 PRO HB2 H 1.90 0.020 2 - 84 12 PRO HB3 H 2.24 0.020 2 - 85 12 PRO HG2 H 1.98 0.020 2 - 86 12 PRO HG3 H 1.33 0.020 2 - 87 12 PRO HD2 H 3.60 0.020 2 - 88 12 PRO HD3 H 3.76 0.020 2 - 89 12 PRO C C 177.18 0.3 1 - 90 12 PRO CA C 62.88 0.3 1 - 91 12 PRO CB C 31.99 0.3 1 - 92 12 PRO CG C 27.45 0.3 1 - 93 12 PRO N N 134.52 0.3 1 - 94 13 LEU H H 8.40 0.020 1 - 95 13 LEU HA H 4.32 0.020 1 - 96 13 LEU HB2 H 1.60 0.020 1 - 97 13 LEU HD1 H 0.88 0.020 1 - 98 13 LEU C C 177.79 0.3 1 - 99 13 LEU CA C 55.33 0.3 1 - 100 13 LEU CB C 42.28 0.3 1 - 101 13 LEU CG C 27.16 0.3 1 - 102 13 LEU CD1 C 25.16 0.3 1 - 103 13 LEU N N 121.80 0.3 1 - 104 14 SER H H 8.33 0.020 1 - 105 14 SER HA H 4.42 0.020 1 - 106 14 SER HB2 H 3.85 0.020 1 - 107 14 SER C C 175.13 0.3 1 - 108 14 SER CA C 58.47 0.3 1 - 109 14 SER CB C 63.78 0.3 1 - 110 14 SER N N 115.87 0.3 1 - 111 15 GLY H H 8.45 0.020 1 - 112 15 GLY HA2 H 3.97 0.020 1 - 113 15 GLY C C 174.58 0.3 1 - 114 15 GLY CA C 45.37 0.3 1 - 115 15 GLY N N 110.41 0.3 1 - 116 16 GLY H H 8.24 0.020 1 - 117 16 GLY HA2 H 3.92 0.020 1 - 118 16 GLY C C 173.84 0.3 1 - 119 16 GLY CA C 45.05 0.3 1 - 120 16 GLY N N 107.91 0.3 1 - 121 17 LEU H H 8.18 0.020 1 - 122 17 LEU C C 175.59 0.3 1 - 123 17 LEU CA C 53.16 0.3 1 - 124 17 LEU CB C 41.63 0.3 1 - 125 17 LEU N N 122.23 0.3 1 - 126 18 PRO HA H 4.42 0.020 1 - 127 18 PRO HB2 H 2.29 0.020 2 - 128 18 PRO HB3 H 1.93 0.020 2 - 129 18 PRO HG2 H 2.05 0.020 2 - 130 18 PRO HG3 H 1.99 0.020 2 - 131 18 PRO HD2 H 3.84 0.020 2 - 132 18 PRO HD3 H 3.63 0.020 2 - 133 18 PRO C C 177.63 0.3 1 - 134 18 PRO CA C 63.75 0.3 1 - 135 18 PRO CB C 32.10 0.3 1 - 136 18 PRO CG C 27.54 0.3 1 - 137 18 PRO N N 136.25 0.3 1 - 138 19 GLY H H 8.62 0.020 1 - 139 19 GLY HA2 H 4.00 0.020 1 - 140 19 GLY C C 174.84 0.3 1 - 141 19 GLY CA C 45.41 0.3 1 - 142 19 GLY N N 109.37 0.3 1 - 143 20 THR H H 8.01 0.020 1 - 144 20 THR HA H 4.30 0.020 1 - 145 20 THR HG2 H 1.16 0.020 1 - 146 20 THR C C 175.04 0.3 1 - 147 20 THR CA C 61.86 0.3 1 - 148 20 THR CB C 69.94 0.3 1 - 149 20 THR CG2 C 21.83 0.3 1 - 150 20 THR N N 112.15 0.3 1 - 151 21 GLU H H 8.73 0.020 1 - 152 21 GLU HA H 4.27 0.020 1 - 153 21 GLU HB2 H 1.98 0.020 1 - 154 21 GLU HG2 H 2.23 0.020 1 - 155 21 GLU C C 176.42 0.3 1 - 156 21 GLU CA C 56.91 0.3 1 - 157 21 GLU CB C 30.08 0.3 1 - 158 21 GLU CG C 36.20 0.3 1 - 159 21 GLU N N 122.69 0.3 1 - 160 22 ASN H H 8.51 0.020 1 - 161 22 ASN HA H 4.73 0.020 1 - 162 22 ASN HB2 H 2.78 0.020 2 - 163 22 ASN HB3 H 2.87 0.020 2 - 164 22 ASN C C 175.53 0.3 1 - 165 22 ASN CA C 53.32 0.3 1 - 166 22 ASN CB C 39.03 0.3 1 - 167 22 ASN N N 119.21 0.3 1 - 168 23 SER H H 8.34 0.020 1 - 169 23 SER HA H 4.42 0.020 1 - 170 23 SER HB2 H 3.92 0.020 2 - 171 23 SER HB3 H 3.84 0.020 2 - 172 23 SER C C 174.72 0.3 1 - 173 23 SER CA C 58.66 0.3 1 - 174 23 SER CB C 63.78 0.3 1 - 175 23 SER N N 116.01 0.3 1 - 176 24 ASP H H 8.46 0.020 1 - 177 24 ASP HA H 4.55 0.020 1 - 178 24 ASP HB2 H 2.66 0.020 1 - 179 24 ASP C C 176.63 0.3 1 - 180 24 ASP CA C 54.74 0.3 1 - 181 24 ASP CB C 40.94 0.3 1 - 182 24 ASP N N 121.91 0.3 1 - 183 25 GLN H H 8.19 0.020 1 - 184 25 GLN HA H 4.23 0.020 1 - 185 25 GLN HB2 H 2.02 0.020 1 - 186 25 GLN HG2 H 2.62 0.020 2 - 187 25 GLN HG3 H 2.33 0.020 2 - 188 25 GLN C C 176.14 0.3 1 - 189 25 GLN CA C 56.23 0.3 1 - 190 25 GLN CB C 29.46 0.3 1 - 191 25 GLN CG C 33.92 0.3 1 - 192 25 GLN N N 119.66 0.3 1 - 193 26 ALA H H 8.24 0.020 1 - 194 26 ALA HA H 4.23 0.020 1 - 195 26 ALA HB H 1.38 0.020 1 - 196 26 ALA C C 178.13 0.3 1 - 197 26 ALA CA C 52.81 0.3 1 - 198 26 ALA CB C 18.90 0.3 1 - 199 26 ALA N N 123.86 0.3 1 - 200 27 ARG H H 8.24 0.020 1 - 201 27 ARG HA H 4.29 0.020 1 - 202 27 ARG HB2 H 1.82 0.020 2 - 203 27 ARG HB3 H 1.34 0.020 2 - 204 27 ARG HD2 H 3.14 0.020 1 - 205 27 ARG C C 176.39 0.3 1 - 206 27 ARG CA C 56.17 0.3 1 - 207 27 ARG CB C 30.97 0.3 1 - 208 27 ARG N N 119.82 0.3 1 - 209 28 ASP H H 8.35 0.020 1 - 210 28 ASP HA H 4.55 0.020 1 - 211 28 ASP HB2 H 2.69 0.020 1 - 212 28 ASP C C 176.99 0.3 1 - 213 28 ASP CA C 54.44 0.3 1 - 214 28 ASP CB C 41.19 0.3 1 - 215 28 ASP N N 120.68 0.3 1 - 216 29 GLY H H 8.38 0.020 1 - 217 29 GLY HA2 H 3.97 0.020 1 - 218 29 GLY C C 174.68 0.3 1 - 219 29 GLY CA C 45.55 0.3 1 - 220 29 GLY N N 109.16 0.3 1 - 221 30 THR H H 8.12 0.020 1 - 222 30 THR HA H 4.22 0.020 1 - 223 30 THR HG2 H 1.15 0.020 1 - 224 30 THR C C 174.68 0.3 1 - 225 30 THR CA C 62.29 0.3 1 - 226 30 THR CB C 69.98 0.3 1 - 227 30 THR CG2 C 21.79 0.3 1 - 228 30 THR N N 113.11 0.3 1 - 229 31 LEU H H 8.17 0.020 1 - 230 31 LEU C C 175.48 0.3 1 - 231 31 LEU CA C 53.03 0.3 1 - 232 31 LEU CB C 41.89 0.3 1 - 233 31 LEU N N 125.02 0.3 1 - 234 32 PRO HA H 4.29 0.020 1 - 235 32 PRO HB2 H 1.77 0.020 1 - 236 32 PRO HG2 H 1.91 0.020 1 - 237 32 PRO HD2 H 3.77 0.020 2 - 238 32 PRO HD3 H 3.54 0.020 2 - 239 32 PRO C C 176.58 0.3 1 - 240 32 PRO CA C 63.38 0.3 1 - 241 32 PRO CB C 31.85 0.3 1 - 242 32 PRO N N 135.15 0.3 1 - 243 33 TYR H H 8.13 0.020 1 - 244 33 TYR HA H 4.55 0.020 1 - 245 33 TYR HB2 H 2.97 0.020 1 - 246 33 TYR C C 176.04 0.3 1 - 247 33 TYR CA C 57.91 0.3 1 - 248 33 TYR CB C 38.51 0.3 1 - 249 33 TYR N N 119.40 0.3 1 - 250 34 THR H H 7.85 0.020 1 - 251 34 THR HA H 3.92 0.020 1 - 252 34 THR C C 174.49 0.3 1 - 253 34 THR CA C 61.41 0.3 1 - 254 34 THR CB C 70.03 0.3 1 - 255 34 THR N N 115.08 0.3 1 - 256 35 LYS H H 8.21 0.020 1 - 257 35 LYS CA C 56.93 0.3 1 - 258 35 LYS CB C 32.75 0.3 1 - 259 35 LYS N N 122.28 0.3 1 - 260 37 ARG H H 8.93 0.020 1 - 261 37 ARG HA H 3.78 0.020 1 - 262 37 ARG HB2 H 1.78 0.020 1 - 263 37 ARG HG2 H 1.15 0.020 1 - 264 37 ARG HD2 H 2.74 0.020 1 - 265 37 ARG C C 178.14 0.3 1 - 266 37 ARG CA C 60.15 0.3 1 - 267 37 ARG CB C 30.49 0.3 1 - 268 37 ARG N N 118.48 0.3 1 - 269 38 PHE H H 7.57 0.020 1 - 270 38 PHE C C 178.51 0.3 1 - 271 38 PHE CA C 61.85 0.3 1 - 272 38 PHE CB C 39.21 0.3 1 - 273 38 PHE N N 117.48 0.3 1 - 274 39 TYR H H 7.77 0.020 1 - 275 39 TYR CA C 57.89 0.3 1 - 276 39 TYR CB C 40.95 0.3 1 - 277 39 TYR N N 117.49 0.3 1 - 278 41 GLN C C 173.95 0.3 1 - 279 41 GLN CA C 53.46 0.3 1 - 280 41 GLN CB C 29.25 0.3 1 - 281 42 PRO HA H 4.52 0.020 1 - 282 42 PRO HB2 H 2.30 0.020 2 - 283 42 PRO HB3 H 1.88 0.020 2 - 284 42 PRO HG2 H 2.02 0.020 1 - 285 42 PRO HD2 H 3.84 0.020 2 - 286 42 PRO HD3 H 3.67 0.020 2 - 287 42 PRO C C 176.70 0.3 1 - 288 42 PRO CA C 63.48 0.3 1 - 289 42 PRO CB C 32.48 0.3 1 - 290 42 PRO CG C 27.54 0.3 1 - 291 42 PRO N N 137.85 0.3 1 - 292 43 LEU H H 8.45 0.020 1 - 293 43 LEU C C 174.80 0.3 1 - 294 43 LEU CA C 51.82 0.3 1 - 295 43 LEU CB C 44.59 0.3 1 - 296 43 LEU N N 122.74 0.3 1 - 297 44 PRO C C 175.39 0.3 1 - 298 44 PRO CA C 61.48 0.3 1 - 299 44 PRO CB C 30.94 0.3 1 - 300 44 PRO N N 133.11 0.3 1 - 301 45 PRO HA H 3.96 0.020 1 - 302 45 PRO HB2 H 2.21 0.020 1 - 303 45 PRO C C 178.47 0.3 1 - 304 45 PRO CA C 67.26 0.3 1 - 305 45 PRO CB C 32.37 0.3 1 - 306 45 PRO N N 132.95 0.3 1 - 307 46 THR H H 8.73 0.020 1 - 308 46 THR HA H 3.98 0.020 1 - 309 46 THR HG2 H 1.25 0.020 1 - 310 46 THR C C 176.80 0.3 1 - 311 46 THR CA C 66.74 0.3 1 - 312 46 THR CB C 68.06 0.3 1 - 313 46 THR CG2 C 22.40 0.3 1 - 314 46 THR N N 112.93 0.3 1 - 315 47 GLU H H 7.77 0.020 1 - 316 47 GLU HA H 4.14 0.020 1 - 317 47 GLU HB2 H 2.06 0.020 1 - 318 47 GLU HG2 H 2.39 0.020 2 - 319 47 GLU HG3 H 2.24 0.020 2 - 320 47 GLU C C 179.42 0.3 1 - 321 47 GLU CA C 59.51 0.3 1 - 322 47 GLU CB C 30.44 0.3 1 - 323 47 GLU CG C 37.44 0.3 1 - 324 47 GLU N N 122.27 0.3 1 - 325 48 ALA H H 9.22 0.020 1 - 326 48 ALA HA H 3.99 0.020 1 - 327 48 ALA HB H 1.44 0.020 1 - 328 48 ALA C C 179.30 0.3 1 - 329 48 ALA CA C 55.37 0.3 1 - 330 48 ALA CB C 18.19 0.3 1 - 331 48 ALA N N 125.41 0.3 1 - 332 49 ALA H H 7.88 0.020 1 - 333 49 ALA HA H 3.84 0.020 1 - 334 49 ALA HB H 1.54 0.020 1 - 335 49 ALA C C 178.92 0.3 1 - 336 49 ALA CA C 55.30 0.3 1 - 337 49 ALA CB C 17.99 0.3 1 - 338 49 ALA N N 118.44 0.3 1 - 339 50 GLN H H 7.06 0.020 1 - 340 50 GLN CA C 58.48 0.3 1 - 341 50 GLN CB C 27.97 0.3 1 - 342 50 GLN N N 114.02 0.3 1 - 343 56 ALA H H 8.94 0.020 1 - 344 56 ALA HA H 3.98 0.020 1 - 345 56 ALA HB H 1.50 0.020 1 - 346 56 ALA C C 178.99 0.3 1 - 347 56 ALA CA C 55.49 0.3 1 - 348 56 ALA CB C 17.98 0.3 1 - 349 56 ALA N N 121.26 0.3 1 - 350 57 SER H H 7.90 0.020 1 - 351 57 SER CA C 62.12 0.3 1 - 352 57 SER CB C 62.88 0.3 1 - 353 57 SER N N 113.05 0.3 1 - 354 59 ILE HA H 3.77 0.020 1 - 355 59 ILE HB H 2.17 0.020 1 - 356 59 ILE HD1 H 0.77 0.020 1 - 357 59 ILE C C 177.69 0.3 1 - 358 59 ILE CA C 65.59 0.3 1 - 359 59 ILE CB C 36.70 0.3 1 - 360 59 ILE CG2 C 17.07 0.3 1 - 361 59 ILE CD1 C 13.84 0.3 1 - 362 60 LEU H H 7.68 0.020 1 - 363 60 LEU HA H 4.18 0.020 1 - 364 60 LEU HB2 H 2.14 0.020 2 - 365 60 LEU HB3 H 1.63 0.020 2 - 366 60 LEU HG H 1.50 0.020 1 - 367 60 LEU C C 180.70 0.3 1 - 368 60 LEU CA C 57.97 0.3 1 - 369 60 LEU CB C 40.57 0.3 1 - 370 60 LEU CG C 27.92 0.3 1 - 371 60 LEU CD1 C 24.59 0.3 1 - 372 60 LEU N N 116.90 0.3 1 - 373 61 ASN H H 7.64 0.020 1 - 374 61 ASN HA H 4.88 0.020 1 - 375 61 ASN HB2 H 2.98 0.020 1 - 376 61 ASN C C 176.63 0.3 1 - 377 61 ASN CA C 54.12 0.3 1 - 378 61 ASN CB C 38.37 0.3 1 - 379 61 ASN N N 115.40 0.3 1 - 380 62 VAL H H 8.08 0.020 1 - 381 62 VAL HA H 4.45 0.020 1 - 382 62 VAL HB H 2.87 0.020 1 - 383 62 VAL C C 177.13 0.3 1 - 384 62 VAL CA C 63.38 0.3 1 - 385 62 VAL CB C 31.92 0.3 1 - 386 62 VAL CG1 C 18.50 0.3 1 - 387 62 VAL CG2 C 20.69 0.3 1 - 388 62 VAL N N 112.72 0.3 1 - 389 63 LYS H H 7.06 0.020 1 - 390 63 LYS HA H 4.18 0.020 1 - 391 63 LYS HB2 H 1.68 0.020 2 - 392 63 LYS HB3 H 1.49 0.020 2 - 393 63 LYS HE2 H 2.92 0.020 1 - 394 63 LYS C C 177.34 0.3 1 - 395 63 LYS CA C 58.93 0.3 1 - 396 63 LYS CB C 31.66 0.3 1 - 397 63 LYS CG C 24.59 0.3 1 - 398 63 LYS N N 122.34 0.3 1 - 399 64 GLN H H 7.63 0.020 1 - 400 64 GLN HA H 4.07 0.020 1 - 401 64 GLN HB2 H 1.79 0.020 1 - 402 64 GLN C C 177.40 0.3 1 - 403 64 GLN CA C 58.29 0.3 1 - 404 64 GLN CB C 27.38 0.3 1 - 405 64 GLN CG C 32.02 0.3 1 - 406 64 GLN N N 114.62 0.3 1 - 407 65 PHE H H 7.17 0.020 1 - 408 65 PHE HA H 4.32 0.020 1 - 409 65 PHE HB2 H 3.38 0.020 2 - 410 65 PHE HB3 H 2.87 0.020 2 - 411 65 PHE C C 178.06 0.3 1 - 412 65 PHE CA C 59.15 0.3 1 - 413 65 PHE CB C 39.26 0.3 1 - 414 65 PHE N N 116.68 0.3 1 - 415 66 ILE H H 7.38 0.020 1 - 416 66 ILE C C 174.94 0.3 1 - 417 66 ILE CA C 65.60 0.3 1 - 418 66 ILE CB C 37.70 0.3 1 - 419 66 ILE N N 119.67 0.3 1 - 420 68 ARG H H 6.88 0.020 1 - 421 68 ARG HA H 4.27 0.020 1 - 422 68 ARG HB2 H 1.93 0.020 2 - 423 68 ARG HB3 H 1.56 0.020 2 - 424 68 ARG HD2 H 3.12 0.020 1 - 425 68 ARG C C 174.82 0.3 1 - 426 68 ARG CA C 55.64 0.3 1 - 427 68 ARG CB C 31.06 0.3 1 - 428 68 ARG CG C 25.44 0.3 1 - 429 68 ARG N N 113.48 0.3 1 - 430 69 LYS H H 7.57 0.020 1 - 431 69 LYS HA H 4.09 0.020 1 - 432 69 LYS HB2 H 2.00 0.020 2 - 433 69 LYS HB3 H 1.71 0.020 2 - 434 69 LYS C C 174.26 0.3 1 - 435 69 LYS CA C 56.74 0.3 1 - 436 69 LYS CB C 28.65 0.3 1 - 437 69 LYS CG C 25.73 0.3 1 - 438 69 LYS N N 118.41 0.3 1 - 439 70 ALA H H 8.00 0.020 1 - 440 70 ALA HA H 4.57 0.020 1 - 441 70 ALA HB H 1.26 0.020 1 - 442 70 ALA C C 177.56 0.3 1 - 443 70 ALA CA C 49.01 0.3 1 - 444 70 ALA CB C 17.52 0.3 1 - 445 70 ALA N N 122.44 0.3 1 - 446 71 TRP H H 7.03 0.020 1 - 447 71 TRP C C 175.22 0.3 1 - 448 71 TRP CA C 60.43 0.3 1 - 449 71 TRP CB C 27.73 0.3 1 - 450 71 TRP N N 119.05 0.3 1 - 451 72 PRO C C 179.89 0.3 1 - 452 72 PRO CA C 66.07 0.3 1 - 453 72 PRO CB C 30.11 0.3 1 - 454 72 PRO N N 136.08 0.3 1 - 455 80 LEU HA H 3.90 0.020 1 - 456 80 LEU HB2 H 1.70 0.020 1 - 457 80 LEU HG H 1.41 0.020 1 - 458 80 LEU HD1 H 0.74 0.020 1 - 459 80 LEU HD2 H 1.08 0.020 1 - 460 80 LEU C C 178.76 0.3 1 - 461 80 LEU CA C 58.30 0.3 1 - 462 80 LEU CB C 42.46 0.3 1 - 463 80 LEU CG C 26.88 0.3 1 - 464 80 LEU CD1 C 25.16 0.3 1 - 465 81 ARG H H 8.39 0.020 1 - 466 81 ARG HA H 3.90 0.020 1 - 467 81 ARG HB2 H 1.91 0.020 1 - 468 81 ARG HD2 H 2.95 0.020 1 - 469 81 ARG C C 179.54 0.3 1 - 470 81 ARG CA C 57.96 0.3 1 - 471 81 ARG CB C 29.73 0.3 1 - 472 81 ARG CG C 26.49 0.3 1 - 473 81 ARG N N 114.64 0.3 1 - 474 82 ALA H H 9.14 0.020 1 - 475 82 ALA HA H 4.17 0.020 1 - 476 82 ALA HB H 1.66 0.020 1 - 477 82 ALA C C 179.54 0.3 1 - 478 82 ALA CA C 55.77 0.3 1 - 479 82 ALA CB C 18.99 0.3 1 - 480 82 ALA N N 119.32 0.3 1 - 481 83 SER H H 7.75 0.020 1 - 482 83 SER CA C 61.96 0.3 1 - 483 83 SER CB C 62.89 0.3 1 - 484 83 SER N N 114.21 0.3 1 - 485 85 LEU H H 7.81 0.020 1 - 486 85 LEU HA H 3.78 0.020 1 - 487 85 LEU HB2 H 2.31 0.020 2 - 488 85 LEU HB3 H 1.56 0.020 2 - 489 85 LEU C C 177.46 0.3 1 - 490 85 LEU CA C 59.03 0.3 1 - 491 85 LEU CB C 41.70 0.3 1 - 492 85 LEU CG C 28.49 0.3 1 - 493 85 LEU CD1 C 26.02 0.3 1 - 494 85 LEU N N 121.33 0.3 1 - 495 86 ARG H H 8.09 0.020 1 - 496 86 ARG HA H 3.79 0.020 1 - 497 86 ARG HB2 H 2.17 0.020 2 - 498 86 ARG HB3 H 1.95 0.020 2 - 499 86 ARG HD2 H 2.52 0.020 1 - 500 86 ARG C C 178.19 0.3 1 - 501 86 ARG CA C 60.47 0.3 1 - 502 86 ARG CB C 30.08 0.3 1 - 503 86 ARG N N 114.94 0.3 1 - 504 87 TYR H H 8.16 0.020 1 - 505 87 TYR HA H 4.34 0.020 1 - 506 87 TYR HB2 H 2.91 0.020 2 - 507 87 TYR HB3 H 2.73 0.020 2 - 508 87 TYR C C 177.73 0.3 1 - 509 87 TYR CA C 56.44 0.3 1 - 510 87 TYR CB C 38.66 0.3 1 - 511 87 TYR N N 115.46 0.3 1 - 512 88 ASP H H 8.02 0.020 1 - 513 88 ASP HA H 4.44 0.020 1 - 514 88 ASP HB2 H 2.84 0.020 2 - 515 88 ASP HB3 H 2.57 0.020 2 - 516 88 ASP C C 178.39 0.3 1 - 517 88 ASP CA C 58.05 0.3 1 - 518 88 ASP CB C 42.38 0.3 1 - 519 88 ASP N N 120.16 0.3 1 - 520 89 LEU H H 8.66 0.020 1 - 521 89 LEU HA H 3.98 0.020 1 - 522 89 LEU HB2 H 2.04 0.020 2 - 523 89 LEU HB3 H 1.73 0.020 2 - 524 89 LEU HG H 1.44 0.020 1 - 525 89 LEU HD1 H 1.02 0.020 1 - 526 89 LEU C C 178.20 0.3 1 - 527 89 LEU CA C 58.43 0.3 1 - 528 89 LEU CB C 43.32 0.3 1 - 529 89 LEU CD1 C 26.40 0.3 1 - 530 89 LEU N N 117.63 0.3 1 - 531 90 LYS H H 8.00 0.020 1 - 532 90 LYS C C 179.80 0.3 1 - 533 90 LYS CA C 59.52 0.3 1 - 534 90 LYS CB C 30.17 0.3 1 - 535 90 LYS N N 115.31 0.3 1 - 536 91 THR C C 173.99 0.3 1 - 537 91 THR CA C 62.01 0.3 1 - 538 91 THR CB C 70.21 0.3 1 - 539 91 THR N N 116.34 0.3 1 - 540 94 SER H H 7.76 0.020 1 - 541 94 SER HA H 4.08 0.020 1 - 542 94 SER C C 174.39 0.3 1 - 543 94 SER CA C 61.56 0.3 1 - 544 94 SER CB C 63.09 0.3 1 - 545 94 SER N N 111.74 0.3 1 - 546 95 ALA H H 7.14 0.020 1 - 547 95 ALA HA H 4.54 0.020 1 - 548 95 ALA HB H 1.53 0.020 1 - 549 95 ALA C C 177.92 0.3 1 - 550 95 ALA CA C 51.56 0.3 1 - 551 95 ALA CB C 19.85 0.3 1 - 552 95 ALA N N 120.42 0.3 1 - 553 96 LYS H H 7.44 0.020 1 - 554 96 LYS C C 174.20 0.3 1 - 555 96 LYS CA C 53.40 0.3 1 - 556 96 LYS CB C 32.20 0.3 1 - 557 96 LYS N N 120.08 0.3 1 - 558 100 GLU HA H 4.51 0.020 1 - 559 100 GLU HB2 H 2.40 0.020 2 - 560 100 GLU HB3 H 2.09 0.020 2 - 561 100 GLU C C 177.40 0.3 1 - 562 100 GLU CA C 62.63 0.3 1 - 563 100 GLU CB C 32.69 0.3 1 - 564 100 GLU CG C 37.54 0.3 1 - 565 101 LYS H H 8.64 0.020 1 - 566 101 LYS HA H 3.76 0.020 1 - 567 101 LYS HB2 H 1.64 0.020 1 - 568 101 LYS HG2 H 1.31 0.020 1 - 569 101 LYS HE2 H 3.25 0.020 2 - 570 101 LYS HE3 H 3.02 0.020 2 - 571 101 LYS C C 178.38 0.3 1 - 572 101 LYS CA C 60.96 0.3 1 - 573 101 LYS CB C 33.01 0.3 1 - 574 101 LYS CG C 24.59 0.3 1 - 575 101 LYS N N 120.08 0.3 1 - 576 102 LYS H H 7.86 0.020 1 - 577 102 LYS HA H 4.02 0.020 1 - 578 102 LYS HB2 H 1.91 0.020 1 - 579 102 LYS HG2 H 1.51 0.020 1 - 580 102 LYS HD2 H 1.71 0.020 1 - 581 102 LYS HE2 H 2.98 0.020 1 - 582 102 LYS C C 179.15 0.3 1 - 583 102 LYS CA C 59.75 0.3 1 - 584 102 LYS CB C 32.35 0.3 1 - 585 102 LYS CG C 24.88 0.3 1 - 586 102 LYS N N 117.60 0.3 1 - 587 103 SER H H 8.00 0.020 1 - 588 103 SER HA H 4.28 0.020 1 - 589 103 SER HB2 H 3.96 0.020 1 - 590 103 SER C C 177.80 0.3 1 - 591 103 SER CA C 61.48 0.3 1 - 592 103 SER CB C 62.70 0.3 1 - 593 103 SER N N 112.75 0.3 1 - 594 104 LEU H H 8.07 0.020 1 - 595 104 LEU HA H 4.22 0.020 1 - 596 104 LEU HB2 H 1.86 0.020 2 - 597 104 LEU HB3 H 1.58 0.020 2 - 598 104 LEU HG H 1.70 0.020 1 - 599 104 LEU HD1 H 0.94 0.020 1 - 600 104 LEU HD2 H 0.82 0.020 1 - 601 104 LEU C C 180.01 0.3 1 - 602 104 LEU CA C 57.91 0.3 1 - 603 104 LEU CB C 41.96 0.3 1 - 604 104 LEU CG C 27.54 0.3 1 - 605 104 LEU CD1 C 25.26 0.3 1 - 606 104 LEU N N 120.79 0.3 1 - 607 105 GLN H H 8.96 0.020 1 - 608 105 GLN C C 178.96 0.3 1 - 609 105 GLN CA C 59.63 0.3 1 - 610 105 GLN CB C 28.46 0.3 1 - 611 105 GLN N N 121.91 0.3 1 - 612 106 GLU HA H 4.12 0.020 1 - 613 106 GLU HB2 H 2.17 0.020 1 - 614 106 GLU HG2 H 2.26 0.020 1 - 615 106 GLU HG3 H 2.51 0.020 2 - 616 106 GLU C C 179.82 0.3 1 - 617 106 GLU CA C 59.75 0.3 1 - 618 106 GLU CB C 29.26 0.3 1 - 619 106 GLU CG C 36.78 0.3 1 - 620 106 GLU N N 120.17 0.3 1 - 621 107 LEU H H 7.93 0.020 1 - 622 107 LEU HA H 4.12 0.020 1 - 623 107 LEU HB2 H 1.90 0.020 2 - 624 107 LEU HB3 H 1.59 0.020 2 - 625 107 LEU HD1 H 0.86 0.020 1 - 626 107 LEU C C 179.79 0.3 1 - 627 107 LEU CA C 57.79 0.3 1 - 628 107 LEU CB C 42.65 0.3 1 - 629 107 LEU CG C 26.97 0.3 1 - 630 107 LEU CD1 C 25.07 0.3 1 - 631 107 LEU N N 119.28 0.3 1 - 632 108 THR H H 8.65 0.020 1 - 633 108 THR CA C 67.47 0.3 1 - 634 108 THR CB C 68.22 0.3 1 - 635 108 THR N N 114.90 0.3 1 - 636 111 LEU H H 7.94 0.020 1 - 637 111 LEU HA H 4.09 0.020 1 - 638 111 LEU HB2 H 2.07 0.020 2 - 639 111 LEU HB3 H 1.22 0.020 2 - 640 111 LEU HG H 1.73 0.020 1 - 641 111 LEU HD1 H 0.56 0.020 1 - 642 111 LEU C C 178.04 0.3 1 - 643 111 LEU CA C 57.96 0.3 1 - 644 111 LEU CB C 41.14 0.3 1 - 645 111 LEU CG C 27.07 0.3 1 - 646 111 LEU CD1 C 25.07 0.3 1 - 647 111 LEU N N 119.97 0.3 1 - 648 112 PHE H H 8.70 0.020 1 - 649 112 PHE HA H 4.28 0.020 1 - 650 112 PHE HB2 H 3.35 0.020 2 - 651 112 PHE HB3 H 3.02 0.020 2 - 652 112 PHE C C 178.09 0.3 1 - 653 112 PHE CA C 62.81 0.3 1 - 654 112 PHE CB C 37.43 0.3 1 - 655 112 PHE N N 116.22 0.3 1 - 656 113 SER H H 8.11 0.020 1 - 657 113 SER CA C 62.23 0.3 1 - 658 113 SER CB C 64.08 0.3 1 - 659 113 SER N N 116.56 0.3 1 - 660 118 LEU H H 8.33 0.020 1 - 661 118 LEU HA H 4.23 0.020 1 - 662 118 LEU HB2 H 1.35 0.020 1 - 663 118 LEU C C 176.94 0.3 1 - 664 118 LEU CA C 58.08 0.3 1 - 665 118 LEU CB C 41.22 0.3 1 - 666 118 LEU N N 125.12 0.3 1 - 667 119 ASP H H 8.59 0.020 1 - 668 119 ASP HA H 4.10 0.020 1 - 669 119 ASP HB2 H 3.08 0.020 2 - 670 119 ASP HB3 H 2.73 0.020 2 - 671 119 ASP C C 178.44 0.3 1 - 672 119 ASP CA C 58.12 0.3 1 - 673 119 ASP CB C 42.22 0.3 1 - 674 119 ASP N N 119.85 0.3 1 - 675 120 HIS H H 8.19 0.020 1 - 676 120 HIS HA H 4.12 0.020 1 - 677 120 HIS HB2 H 3.23 0.020 1 - 678 120 HIS C C 176.70 0.3 1 - 679 120 HIS CA C 60.28 0.3 1 - 680 120 HIS CB C 28.94 0.3 1 - 681 120 HIS N N 116.92 0.3 1 - 682 121 ALA H H 8.17 0.020 1 - 683 121 ALA HA H 4.07 0.020 1 - 684 121 ALA HB H 1.64 0.020 1 - 685 121 ALA C C 178.37 0.3 1 - 686 121 ALA CA C 54.65 0.3 1 - 687 121 ALA CB C 18.08 0.3 1 - 688 121 ALA N N 120.91 0.3 1 - 689 122 ALA H H 7.82 0.020 1 - 690 122 ALA HA H 4.19 0.020 1 - 691 122 ALA HB H 1.73 0.020 1 - 692 122 ALA C C 179.87 0.3 1 - 693 122 ALA CA C 53.79 0.3 1 - 694 122 ALA CB C 19.39 0.3 1 - 695 122 ALA N N 117.12 0.3 1 - 696 123 LYS H H 8.05 0.020 1 - 697 123 LYS HA H 3.78 0.020 1 - 698 123 LYS HB2 H 1.98 0.020 1 - 699 123 LYS C C 178.96 0.3 1 - 700 123 LYS CA C 59.69 0.3 1 - 701 123 LYS CB C 32.32 0.3 1 - 702 123 LYS N N 121.72 0.3 1 - 703 124 ILE H H 7.43 0.020 1 - 704 124 ILE HA H 4.10 0.020 1 - 705 124 ILE HB H 2.02 0.020 1 - 706 124 ILE C C 174.97 0.3 1 - 707 124 ILE CA C 61.19 0.3 1 - 708 124 ILE CB C 37.24 0.3 1 - 709 124 ILE CG2 C 17.74 0.3 1 - 710 124 ILE CD1 C 14.50 0.3 1 - 711 124 ILE N N 108.08 0.3 1 - 712 125 LYS H H 7.12 0.020 1 - 713 125 LYS HB2 H 1.71 0.020 2 - 714 125 LYS HB3 H 1.28 0.020 2 - 715 125 LYS HE2 H 3.02 0.020 1 - 716 125 LYS C C 174.94 0.3 1 - 717 125 LYS CA C 55.92 0.3 1 - 718 125 LYS CB C 28.93 0.3 1 - 719 125 LYS CG C 24.88 0.3 1 - 720 125 LYS N N 119.52 0.3 1 - 721 126 SER H H 7.27 0.020 1 - 722 126 SER C C 173.61 0.3 1 - 723 126 SER CA C 53.23 0.3 1 - 724 126 SER CB C 64.05 0.3 1 - 725 126 SER N N 110.79 0.3 1 - 726 127 PRO HA H 4.45 0.020 1 - 727 127 PRO HB2 H 2.67 0.020 2 - 728 127 PRO HB3 H 2.27 0.020 2 - 729 127 PRO C C 179.21 0.3 1 - 730 127 PRO CA C 65.64 0.3 1 - 731 127 PRO CB C 32.45 0.3 1 - 732 127 PRO CG C 28.30 0.3 1 - 733 128 THR H H 7.83 0.020 1 - 734 128 THR HA H 4.14 0.020 1 - 735 128 THR HB H 4.14 0.020 1 - 736 128 THR HG2 H 1.28 0.020 1 - 737 128 THR C C 178.89 0.3 1 - 738 128 THR CA C 65.27 0.3 1 - 739 128 THR CB C 67.90 0.3 1 - 740 128 THR CG2 C 22.40 0.3 1 - 741 128 THR N N 109.17 0.3 1 - 742 129 GLU H H 8.08 0.020 1 - 743 129 GLU HA H 4.46 0.020 1 - 744 129 GLU HB2 H 2.34 0.020 1 - 745 129 GLU HB3 H 2.34 0.020 2 - 746 129 GLU C C 178.25 0.3 1 - 747 129 GLU CA C 58.78 0.3 1 - 748 129 GLU CB C 29.81 0.3 1 - 749 129 GLU CG C 37.06 0.3 1 - 750 129 GLU N N 122.57 0.3 1 - 751 130 ALA H H 8.73 0.020 1 - 752 130 ALA HA H 4.05 0.020 1 - 753 130 ALA HB H 1.50 0.020 1 - 754 130 ALA C C 179.27 0.3 1 - 755 130 ALA CA C 55.39 0.3 1 - 756 130 ALA CB C 18.42 0.3 1 - 757 130 ALA N N 121.67 0.3 1 - 758 131 GLU H H 8.35 0.020 1 - 759 131 GLU HA H 4.05 0.020 1 - 760 131 GLU HB2 H 2.14 0.020 1 - 761 131 GLU HG2 H 2.47 0.020 2 - 762 131 GLU HG3 H 2.28 0.020 2 - 763 131 GLU C C 179.84 0.3 1 - 764 131 GLU CA C 60.24 0.3 1 - 765 131 GLU CB C 29.58 0.3 1 - 766 131 GLU CG C 36.58 0.3 1 - 767 131 GLU N N 117.23 0.3 1 - 768 132 LYS H H 7.59 0.020 1 - 769 132 LYS HA H 3.98 0.020 1 - 770 132 LYS HB2 H 1.69 0.020 1 - 771 132 LYS HE2 H 2.54 0.020 1 - 772 132 LYS C C 180.17 0.3 1 - 773 132 LYS CA C 59.48 0.3 1 - 774 132 LYS CB C 32.30 0.3 1 - 775 132 LYS CG C 23.92 0.3 1 - 776 132 LYS N N 120.43 0.3 1 - 777 133 TYR H H 8.57 0.020 1 - 778 133 TYR HA H 4.45 0.020 1 - 779 133 TYR HB2 H 3.37 0.020 2 - 780 133 TYR HB3 H 2.56 0.020 2 - 781 133 TYR C C 179.29 0.3 1 - 782 133 TYR CA C 62.69 0.3 1 - 783 133 TYR CB C 37.16 0.3 1 - 784 133 TYR N N 116.20 0.3 1 - 785 134 TYR H H 9.58 0.020 1 - 786 134 TYR HA H 4.15 0.020 1 - 787 134 TYR HB2 H 3.12 0.020 1 - 788 134 TYR C C 176.51 0.3 1 - 789 134 TYR CA C 63.22 0.3 1 - 790 134 TYR CB C 38.27 0.3 1 - 791 134 TYR N N 126.71 0.3 1 - 792 135 GLY H H 8.18 0.020 1 - 793 135 GLY HA2 H 4.00 0.020 2 - 794 135 GLY HA3 H 3.68 0.020 2 - 795 135 GLY C C 177.37 0.3 1 - 796 135 GLY CA C 47.66 0.3 1 - 797 135 GLY N N 105.95 0.3 1 - 798 136 GLN H H 7.62 0.020 1 - 799 136 GLN HA H 4.10 0.020 1 - 800 136 GLN HB2 H 2.29 0.020 2 - 801 136 GLN HB3 H 2.08 0.020 2 - 802 136 GLN HG2 H 2.58 0.020 2 - 803 136 GLN HG3 H 2.44 0.020 2 - 804 136 GLN C C 177.81 0.3 1 - 805 136 GLN CA C 59.22 0.3 1 - 806 136 GLN CB C 29.03 0.3 1 - 807 136 GLN CG C 34.11 0.3 1 - 808 136 GLN N N 118.85 0.3 1 - 809 137 THR H H 8.05 0.020 1 - 810 137 THR CA C 68.79 0.3 1 - 811 137 THR CB C 67.79 0.3 1 - 812 137 THR N N 118.08 0.3 1 - 813 141 ILE H H 9.19 0.020 1 - 814 141 ILE HA H 4.43 0.020 1 - 815 141 ILE HB H 2.17 0.020 1 - 816 141 ILE HD1 H 0.81 0.020 1 - 817 141 ILE C C 177.37 0.3 1 - 818 141 ILE CA C 65.18 0.3 1 - 819 141 ILE CB C 36.48 0.3 1 - 820 141 ILE CG2 C 17.66 0.3 1 - 821 141 ILE CD1 C 13.68 0.3 1 - 822 141 ILE N N 122.88 0.3 1 - 823 142 ASN H H 8.29 0.020 1 - 824 142 ASN HA H 4.43 0.020 1 - 825 142 ASN HB2 H 2.96 0.020 2 - 826 142 ASN HB3 H 2.76 0.020 2 - 827 142 ASN C C 178.89 0.3 1 - 828 142 ASN CA C 56.65 0.3 1 - 829 142 ASN CB C 37.60 0.3 1 - 830 142 ASN N N 118.66 0.3 1 - 831 143 GLU H H 7.80 0.020 1 - 832 143 GLU HA H 4.12 0.020 1 - 833 143 GLU HB2 H 2.17 0.020 1 - 834 143 GLU C C 179.16 0.3 1 - 835 143 GLU CA C 59.77 0.3 1 - 836 143 GLU CB C 30.09 0.3 1 - 837 143 GLU CG C 36.87 0.3 1 - 838 143 GLU N N 119.36 0.3 1 - 839 144 VAL H H 7.92 0.020 1 - 840 144 VAL HA H 3.47 0.020 1 - 841 144 VAL HB H 2.20 0.020 1 - 842 144 VAL HG1 H 0.94 0.020 1 - 843 144 VAL HG2 H 0.81 0.020 1 - 844 144 VAL C C 178.04 0.3 1 - 845 144 VAL CA C 67.12 0.3 1 - 846 144 VAL CB C 31.70 0.3 1 - 847 144 VAL CG1 C 21.16 0.3 1 - 848 144 VAL CG2 C 24.50 0.3 1 - 849 144 VAL N N 119.41 0.3 1 - 850 145 LEU H H 8.98 0.020 1 - 851 145 LEU HA H 3.87 0.020 1 - 852 145 LEU HB2 H 1.95 0.020 2 - 853 145 LEU HB3 H 1.50 0.020 2 - 854 145 LEU HG H 1.17 0.020 1 - 855 145 LEU HD1 H 0.86 0.020 1 - 856 145 LEU C C 180.22 0.3 1 - 857 145 LEU CA C 58.28 0.3 1 - 858 145 LEU CB C 40.99 0.3 1 - 859 145 LEU CG C 27.26 0.3 1 - 860 145 LEU CD1 C 25.64 0.3 1 - 861 145 LEU N N 117.94 0.3 1 - 862 146 ALA H H 7.51 0.020 1 - 863 146 ALA HA H 4.19 0.020 1 - 864 146 ALA HB H 1.48 0.020 1 - 865 146 ALA C C 179.60 0.3 1 - 866 146 ALA CA C 54.48 0.3 1 - 867 146 ALA CB C 18.13 0.3 1 - 868 146 ALA N N 119.19 0.3 1 - 869 147 LYS H H 7.57 0.020 1 - 870 147 LYS HA H 4.35 0.020 1 - 871 147 LYS HB2 H 1.93 0.020 1 - 872 147 LYS HD2 H 1.62 0.020 1 - 873 147 LYS HE2 H 2.93 0.020 1 - 874 147 LYS C C 177.72 0.3 1 - 875 147 LYS CA C 55.60 0.3 1 - 876 147 LYS CB C 32.75 0.3 1 - 877 147 LYS CG C 24.97 0.3 1 - 878 147 LYS N N 115.36 0.3 1 - 879 148 LEU H H 7.66 0.020 1 - 880 148 LEU HA H 4.19 0.020 1 - 881 148 LEU HB2 H 2.34 0.020 2 - 882 148 LEU HB3 H 1.88 0.020 2 - 883 148 LEU HG H 1.98 0.020 1 - 884 148 LEU HD1 H 0.78 0.020 1 - 885 148 LEU C C 177.13 0.3 1 - 886 148 LEU CA C 55.96 0.3 1 - 887 148 LEU CB C 42.46 0.3 1 - 888 148 LEU CG C 26.21 0.3 1 - 889 148 LEU N N 118.71 0.3 1 - 890 149 GLY H H 7.56 0.020 1 - 891 149 GLY C C 179.18 0.3 1 - 892 149 GLY CA C 46.37 0.3 1 - 893 149 GLY N N 112.17 0.3 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr17382.str.corr b/train_model/shifts/bmr17382.str.corr deleted file mode 100644 index a5ad5da..0000000 --- a/train_model/shifts/bmr17382.str.corr +++ /dev/null @@ -1,3670 +0,0 @@ -data_17382 - -#Corrected using PDB structure: 1BD9B -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 70 D HA 5.94 5.23 -# 86 H HA 3.85 4.65 -# -#After reference correction, the following residues still -#have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 82 R CA 51.97 57.43 -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -#173 W N 118.36 130.22 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#0.02 -1.20 -0.90 -0.89 -0.43 0.00 -# -#bmr17382.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr17382.str file): -#HA CA CB CO N HN -#N/A -1.05 -1.05 -0.89 -0.43 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.02 +/-0.15 +/-0.14 +/-0.14 +/-0.29 +/-0.06 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.899 0.971 0.994 0.740 0.852 0.723 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.166 1.009 0.884 0.910 1.858 0.365 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Solution structure of the human Raf-1 kinase inhibitor protein -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Yi C. Y . - - stop_ - - _BMRB_accession_number 17382 - _BMRB_flat_file_name bmr17382.str - _Entry_type original - _Submission_date 2011-01-27 - _Accession_date 2010-12-24 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details . - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - spectral_peak_list 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - "1H chemical shifts" 1047 - "13C chemical shifts" 755 - "15N chemical shifts" 181 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2011-02-15 original author . - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_citations - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title . - _Citation_status 'in preparation' - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Yi Cuiy . . - 2 Lin Donghai . . - - stop_ - - _Journal_abbreviation 'to be published' - _Journal_volume . - _Journal_issue . - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first . - _Page_last . - _Year . - _Details . - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name 'Raf-1 kinase inhibitor protein' - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - 'Raf-1 kinase inhibitor protein' $Raf-1_kinase_inhibitor_protein - - stop_ - - _System_molecular_weight . - _System_physical_state native - _System_oligomer_state ? - _System_paramagnetic no - _System_thiol_state . - _Database_query_date . - _Details . - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_Raf-1_kinase_inhibitor_protein - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common Raf-1_kinase_inhibitor_protein - _Molecular_mass 21086.967 - _Mol_thiol_state . - _Details . - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 187 - _Mol_residue_sequence -; -MPVDLSKWSGPLSLQEVDEQ -PQHPLHVTYAGAAVDELGKV -LTPTQVKNRPTSISWDGLDS -GKLYTLVLTDPDAPSRKDPK -YREWHHFLVVNMKGNDISSG -TVLSDYVGSGPPKGTGLHRY -VWLVYEQDRPLKCDEPILSN -RSGDHRGKFKVASFRKKYEL -RAPVAGTCYQAEWDDYVPKL -YEQLSGK -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 PRO 3 VAL 4 ASP 5 LEU - 6 SER 7 LYS 8 TRP 9 SER 10 GLY - 11 PRO 12 LEU 13 SER 14 LEU 15 GLN - 16 GLU 17 VAL 18 ASP 19 GLU 20 GLN - 21 PRO 22 GLN 23 HIS 24 PRO 25 LEU - 26 HIS 27 VAL 28 THR 29 TYR 30 ALA - 31 GLY 32 ALA 33 ALA 34 VAL 35 ASP - 36 GLU 37 LEU 38 GLY 39 LYS 40 VAL - 41 LEU 42 THR 43 PRO 44 THR 45 GLN - 46 VAL 47 LYS 48 ASN 49 ARG 50 PRO - 51 THR 52 SER 53 ILE 54 SER 55 TRP - 56 ASP 57 GLY 58 LEU 59 ASP 60 SER - 61 GLY 62 LYS 63 LEU 64 TYR 65 THR - 66 LEU 67 VAL 68 LEU 69 THR 70 ASP - 71 PRO 72 ASP 73 ALA 74 PRO 75 SER - 76 ARG 77 LYS 78 ASP 79 PRO 80 LYS - 81 TYR 82 ARG 83 GLU 84 TRP 85 HIS - 86 HIS 87 PHE 88 LEU 89 VAL 90 VAL - 91 ASN 92 MET 93 LYS 94 GLY 95 ASN - 96 ASP 97 ILE 98 SER 99 SER 100 GLY - 101 THR 102 VAL 103 LEU 104 SER 105 ASP - 106 TYR 107 VAL 108 GLY 109 SER 110 GLY - 111 PRO 112 PRO 113 LYS 114 GLY 115 THR - 116 GLY 117 LEU 118 HIS 119 ARG 120 TYR - 121 VAL 122 TRP 123 LEU 124 VAL 125 TYR - 126 GLU 127 GLN 128 ASP 129 ARG 130 PRO - 131 LEU 132 LYS 133 CYS 134 ASP 135 GLU - 136 PRO 137 ILE 138 LEU 139 SER 140 ASN - 141 ARG 142 SER 143 GLY 144 ASP 145 HIS - 146 ARG 147 GLY 148 LYS 149 PHE 150 LYS - 151 VAL 152 ALA 153 SER 154 PHE 155 ARG - 156 LYS 157 LYS 158 TYR 159 GLU 160 LEU - 161 ARG 162 ALA 163 PRO 164 VAL 165 ALA - 166 GLY 167 THR 168 CYS 169 TYR 170 GLN - 171 ALA 172 GLU 173 TRP 174 ASP 175 ASP - 176 TYR 177 VAL 178 PRO 179 LYS 180 LEU - 181 TYR 182 GLU 183 GLN 184 LEU 185 SER - 186 GLY 187 LYS - - stop_ - - _Sequence_homology_query_date . - _Sequence_homology_query_revised_last_date . - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - _Gene_mnemonic - - $Raf-1_kinase_inhibitor_protein Human 9606 Eukaryota Metazoa Homo sapiens RKIP - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $Raf-1_kinase_inhibitor_protein 'recombinant technology' . Escherichia coli BL21(DE3 pReceiver-B01a - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $Raf-1_kinase_inhibitor_protein 3 mM '[U-100% 13C; U-100% 15N]' - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_CNS - _Saveframe_category software - - _Name CNS - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Brunger A. T. et.al.' . . - - stop_ - - loop_ - _Task - - refinement - - stop_ - - _Details . - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model INOVA - _Field_strength 600 - _Details . - -save_ - - -save_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model INOVA - _Field_strength 600 - _Details . - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_3D_1H-15N_NOESY_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 1H-15N NOESY' - _Sample_label $sample_1 - -save_ - - -save_3D_1H-13C_NOESY_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 1H-13C NOESY' - _Sample_label $sample_1 - -save_ - - -save_NMR_spectrometer_expt - _Saveframe_category NMR_applied_experiment - - _Experiment_name . - _BMRB_pulse_sequence_accession_number . - _Details . - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - 'ionic strength' 200 . mM - pH 4.0 . pH - temperature 298 . K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_DSS - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.000000000 - DSS C 13 'methyl protons' ppm 0 internal indirect . . . 0.251449530 - DSS N 15 'methylene protons' ppm 0 internal indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# The values other than 1 are used for those atoms with different # -# chemical shifts that cannot be assigned to stereospecific atoms # -# or to specific residues or chains. # -# # -# Index Value Definition # -# # -# 1 Unique (including isolated methyl protons, # -# geminal atoms, and geminal methyl # -# groups with identical chemical shifts) # -# (e.g. ILE HD11, HD12, HD13 protons) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups (e.g. ASP HB2 and HB3 # -# protons, LEU CD1 and CD2 carbons, or # -# LEU HD11, HD12, HD13 and HD21, HD22, # -# HD23 methyl protons) # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. TYR HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. LYS HG and # -# HD protons or TRP HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # -# 6 Intermolecular ambiguities (e.g. ASP 31 CA # -# in monomer 1 and ASP 31 CA in monomer 2 # -# of an asymmetrical homodimer, duplex # -# DNA assignments, or other assignments # -# that may apply to atoms in one or more # -# molecule in the molecular assembly) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Experiment_label - - '3D 1H-15N NOESY' - '3D 1H-13C NOESY' - - stop_ - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $DSS - _Mol_system_component_name 'Raf-1 kinase inhibitor protein' - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 MET H H 8.55 0.005 1 - 2 1 MET HA H 4.85 0.011 1 - 3 1 MET HB2 H 2.01 0.020 2 - 4 1 MET HB3 H 2.10 0.017 . - 5 1 MET HG2 H 2.58 0.012 2 - 6 1 MET HG3 H 2.66 0.014 . - 7 1 MET C C 174.41 0.007 1 - 8 1 MET CA C 53.26 0.060 1 - 9 1 MET CB C 32.51 0.077 1 - 10 1 MET CG C 32.25 0.087 1 - 11 1 MET N N 124.99 0.027 1 - 12 2 PRO HA H 4.52 0.011 1 - 13 2 PRO HB2 H 2.00 0.019 2 - 14 2 PRO HB3 H 2.34 0.012 . - 15 2 PRO HG2 H 2.06 0.013 . - 16 2 PRO HG3 H 2.06 0.013 . - 17 2 PRO HD2 H 3.75 0.018 2 - 18 2 PRO HD3 H 3.86 0.010 . - 19 2 PRO C C 177.16 0.043 1 - 20 2 PRO CA C 63.18 0.055 1 - 21 2 PRO CB C 32.20 0.049 1 - 22 2 PRO CG C 27.52 0.047 1 - 23 2 PRO CD C 50.81 0.040 1 - 24 3 VAL H H 8.32 0.003 1 - 25 3 VAL HA H 3.99 0.016 1 - 26 3 VAL HB H 2.04 0.015 1 - 27 3 VAL HG1 H 0.99 0.007 2 - 28 3 VAL HG2 H 1.01 0.015 2 - 29 3 VAL C C 175.43 0.023 1 - 30 3 VAL CA C 63.21 0.069 1 - 31 3 VAL CB C 32.39 0.066 1 - 32 3 VAL CG1 C 21.49 0.019 2 - 33 3 VAL CG2 C 20.87 0.028 2 - 34 3 VAL N N 121.55 0.020 1 - 35 4 ASP H H 8.40 0.008 1 - 36 4 ASP HA H 4.76 0.016 1 - 37 4 ASP HB2 H 2.79 0.014 2 - 38 4 ASP HB3 H 2.93 0.016 . - 39 4 ASP C C 177.01 0.050 1 - 40 4 ASP CA C 53.34 0.104 1 - 41 4 ASP CB C 41.33 0.064 1 - 42 4 ASP N N 125.47 0.020 1 - 43 5 LEU H H 8.73 0.003 1 - 44 5 LEU HA H 4.39 0.018 1 - 45 5 LEU HB2 H 1.60 0.013 2 - 46 5 LEU HB3 H 1.74 0.008 . - 47 5 LEU HG H 1.63 0.014 1 - 48 5 LEU HD1 H 0.90 0.017 2 - 49 5 LEU HD2 H 0.62 0.013 2 - 50 5 LEU C C 177.89 0.058 1 - 51 5 LEU CA C 55.68 0.059 1 - 52 5 LEU CB C 42.22 0.074 1 - 53 5 LEU CG C 27.00 0.071 1 - 54 5 LEU CD1 C 23.56 0.022 2 - 55 5 LEU CD2 C 25.74 0.047 2 - 56 5 LEU N N 123.26 0.038 1 - 57 6 SER H H 8.57 0.005 1 - 58 6 SER HA H 4.30 0.012 1 - 59 6 SER HB2 H 4.03 0.008 . - 60 6 SER HB3 H 4.03 0.008 . - 61 6 SER C C 176.64 0.022 1 - 62 6 SER CA C 61.75 0.054 1 - 63 6 SER CB C 62.48 0.092 1 - 64 6 SER N N 116.33 0.010 1 - 65 7 LYS H H 7.74 0.004 1 - 66 7 LYS HA H 4.49 0.020 1 - 67 7 LYS HB2 H 1.89 0.016 2 - 68 7 LYS HB3 H 2.06 0.012 . - 69 7 LYS HG2 H 1.44 0.021 2 - 70 7 LYS HG3 H 1.59 0.010 . - 71 7 LYS HD2 H 1.70 0.008 . - 72 7 LYS HD3 H 1.70 0.008 . - 73 7 LYS HE2 H 3.06 0.005 . - 74 7 LYS HE3 H 3.06 0.005 . - 75 7 LYS C C 177.42 0.037 1 - 76 7 LYS CA C 55.95 0.060 1 - 77 7 LYS CB C 31.74 0.080 1 - 78 7 LYS CG C 25.60 0.043 1 - 79 7 LYS CD C 28.73 0.029 1 - 80 7 LYS CE C 42.51 0.000 1 - 81 7 LYS N N 119.86 0.033 1 - 82 8 TRP H H 8.45 0.003 1 - 83 8 TRP HA H 3.85 0.013 1 - 84 8 TRP HB2 H 3.38 0.015 2 - 85 8 TRP HB3 H 3.79 0.019 . - 86 8 TRP HD1 H 7.08 0.000 1 - 87 8 TRP C C 174.57 0.017 1 - 88 8 TRP CA C 62.37 0.066 1 - 89 8 TRP CB C 29.72 0.052 1 - 90 8 TRP N N 125.66 0.033 1 - 91 9 SER H H 7.76 0.004 1 - 92 9 SER HA H 5.29 0.015 1 - 93 9 SER HB2 H 3.99 0.018 2 - 94 9 SER HB3 H 4.04 0.018 . - 95 9 SER C C 176.32 0.000 1 - 96 9 SER CA C 56.83 0.071 1 - 97 9 SER CB C 63.26 0.052 1 - 98 9 SER N N 106.02 0.017 1 - 99 10 GLY H H 7.32 0.005 1 - 100 10 GLY HA2 H 3.92 0.013 2 - 101 10 GLY HA3 H 4.36 0.018 . - 102 10 GLY C C 173.25 0.000 1 - 103 10 GLY CA C 44.09 0.068 1 - 104 10 GLY N N 109.39 0.009 1 - 105 11 PRO HA H 4.24 0.014 1 - 106 11 PRO HB2 H 1.84 0.014 2 - 107 11 PRO HB3 H 2.35 0.015 . - 108 11 PRO HG2 H 2.02 0.019 . - 109 11 PRO HG3 H 2.02 0.019 . - 110 11 PRO HD2 H 3.64 0.014 2 - 111 11 PRO HD3 H 3.91 0.016 . - 112 11 PRO C C 178.90 0.073 1 - 113 11 PRO CA C 65.36 0.067 1 - 114 11 PRO CB C 32.08 0.045 1 - 115 11 PRO CG C 27.51 0.060 1 - 116 11 PRO CD C 50.21 0.093 1 - 117 12 LEU H H 9.14 0.005 1 - 118 12 LEU HA H 3.88 0.015 1 - 119 12 LEU HB2 H 1.07 0.013 2 - 120 12 LEU HB3 H 1.59 0.015 . - 121 12 LEU HG H 1.59 0.010 1 - 122 12 LEU HD1 H 0.62 0.009 2 - 123 12 LEU HD2 H 0.67 0.011 2 - 124 12 LEU C C 176.22 0.028 1 - 125 12 LEU CA C 57.18 0.075 1 - 126 12 LEU CB C 42.42 0.071 1 - 127 12 LEU CG C 27.10 0.055 1 - 128 12 LEU CD1 C 26.15 0.046 2 - 129 12 LEU CD2 C 22.66 0.094 2 - 130 12 LEU N N 117.94 0.020 1 - 131 13 SER H H 8.58 0.008 1 - 132 13 SER HA H 4.39 0.016 1 - 133 13 SER HB2 H 3.48 0.012 2 - 134 13 SER HB3 H 3.84 0.014 . - 135 13 SER C C 175.94 0.000 1 - 136 13 SER CA C 57.70 0.070 1 - 137 13 SER CB C 62.61 0.085 1 - 138 13 SER N N 111.67 0.019 1 - 139 14 LEU H H 8.13 0.008 1 - 140 14 LEU HA H 3.49 0.012 1 - 141 14 LEU HB2 H -0.28 0.024 2 - 142 14 LEU HB3 H -0.10 0.014 . - 143 14 LEU HG H 1.01 0.018 1 - 144 14 LEU HD1 H -0.10 0.010 2 - 145 14 LEU HD2 H 0.47 0.012 2 - 146 14 LEU C C 178.82 0.054 1 - 147 14 LEU CA C 56.99 0.074 1 - 148 14 LEU CB C 37.45 0.050 1 - 149 14 LEU CG C 25.56 0.103 1 - 150 14 LEU CD1 C 25.88 0.037 2 - 151 14 LEU CD2 C 23.93 0.048 2 - 152 14 LEU N N 116.82 0.061 1 - 153 15 GLN H H 9.55 0.005 1 - 154 15 GLN HA H 4.82 0.012 1 - 155 15 GLN HB2 H 2.17 0.013 . - 156 15 GLN HB3 H 2.17 0.013 . - 157 15 GLN HG2 H 2.67 0.013 . - 158 15 GLN HG3 H 2.67 0.013 . - 159 15 GLN HE21 H 7.38 0.005 2 - 160 15 GLN HE22 H 6.98 0.005 2 - 161 15 GLN C C 177.69 0.046 1 - 162 15 GLN CA C 57.35 0.074 1 - 163 15 GLN CB C 25.38 0.074 1 - 164 15 GLN CG C 32.73 0.065 1 - 165 15 GLN N N 122.44 0.018 1 - 166 15 GLN NE2 N 109.76 0.063 1 - 167 16 GLU H H 7.65 0.005 1 - 168 16 GLU HA H 4.09 0.013 1 - 169 16 GLU HB2 H 2.00 0.023 . - 170 16 GLU HB3 H 2.00 0.023 . - 171 16 GLU HG2 H 2.29 0.013 2 - 172 16 GLU HG3 H 2.48 0.018 . - 173 16 GLU C C 176.71 0.039 1 - 174 16 GLU CA C 58.30 0.060 1 - 175 16 GLU CB C 30.63 0.070 1 - 176 16 GLU CG C 37.24 0.099 1 - 177 16 GLU N N 120.00 0.025 1 - 178 17 VAL H H 8.38 0.004 1 - 179 17 VAL HA H 3.97 0.012 1 - 180 17 VAL HB H 2.28 0.010 1 - 181 17 VAL HG1 H 1.00 0.011 2 - 182 17 VAL HG2 H 0.80 0.012 2 - 183 17 VAL C C 175.29 0.030 1 - 184 17 VAL CA C 65.11 0.054 1 - 185 17 VAL CB C 32.17 0.065 1 - 186 17 VAL CG1 C 23.32 0.017 2 - 187 17 VAL CG2 C 21.57 0.049 2 - 188 17 VAL N N 120.15 0.038 1 - 189 18 ASP H H 8.15 0.010 1 - 190 18 ASP HA H 4.77 0.017 1 - 191 18 ASP HB2 H 2.62 0.016 2 - 192 18 ASP HB3 H 3.00 0.018 . - 193 18 ASP C C 174.03 0.023 1 - 194 18 ASP CA C 53.40 0.057 1 - 195 18 ASP CB C 43.05 0.048 1 - 196 18 ASP N N 111.51 0.014 1 - 197 19 GLU H H 8.96 0.003 1 - 198 19 GLU HA H 4.00 0.016 1 - 199 19 GLU HB2 H 1.63 0.013 2 - 200 19 GLU HB3 H 2.03 0.017 . - 201 19 GLU HG2 H 2.17 0.016 2 - 202 19 GLU HG3 H 2.23 0.013 . - 203 19 GLU C C 172.66 0.023 1 - 204 19 GLU CA C 55.86 0.077 1 - 205 19 GLU CB C 31.88 0.072 1 - 206 19 GLU CG C 37.23 0.051 1 - 207 19 GLU N N 118.33 0.040 1 - 208 20 GLN H H 7.73 0.005 1 - 209 20 GLN HA H 1.90 0.011 1 - 210 20 GLN HB2 H 1.45 0.009 2 - 211 20 GLN HB3 H 1.78 0.009 . - 212 20 GLN HG2 H 1.59 0.023 2 - 213 20 GLN HG3 H 2.12 0.010 . - 214 20 GLN HE21 H 7.41 0.006 2 - 215 20 GLN HE22 H 6.71 0.004 2 - 216 20 GLN C C 174.31 0.000 1 - 217 20 GLN CA C 53.27 0.069 1 - 218 20 GLN CB C 30.36 0.003 1 - 219 20 GLN CG C 32.58 0.000 1 - 220 20 GLN N N 117.52 0.016 1 - 221 20 GLN NE2 N 113.53 0.030 1 - 222 21 PRO HA H 4.33 0.014 1 - 223 21 PRO HB2 H 1.21 0.018 2 - 224 21 PRO HB3 H 1.35 0.017 . - 225 21 PRO HG2 H 0.85 0.008 2 - 226 21 PRO HG3 H 0.93 0.014 . - 227 21 PRO HD3 H 1.66 0.007 . - 228 21 PRO C C 175.17 0.020 1 - 229 21 PRO CA C 60.77 0.056 1 - 230 21 PRO CB C 32.45 0.062 1 - 231 21 PRO CG C 27.43 0.072 1 - 232 21 PRO CD C 49.35 0.059 1 - 233 22 GLN H H 6.74 0.002 1 - 234 22 GLN HA H 3.71 0.013 1 - 235 22 GLN HB2 H 1.60 0.015 2 - 236 22 GLN HB3 H 2.11 0.018 . - 237 22 GLN HG2 H 2.09 0.015 2 - 238 22 GLN HG3 H 2.30 0.014 . - 239 22 GLN HE21 H 7.51 0.011 2 - 240 22 GLN HE22 H 6.83 0.005 2 - 241 22 GLN C C 176.29 0.026 1 - 242 22 GLN CA C 58.38 0.057 1 - 243 22 GLN CB C 29.71 0.042 1 - 244 22 GLN CG C 34.29 0.049 1 - 245 22 GLN N N 116.11 0.016 1 - 246 22 GLN NE2 N 113.22 0.009 1 - 247 23 HIS H H 7.49 0.011 1 - 248 23 HIS HA H 5.27 0.016 1 - 249 23 HIS HB2 H 3.02 0.017 2 - 250 23 HIS HB3 H 3.76 0.019 . - 251 23 HIS HD2 H 7.61 0.000 1 - 252 23 HIS HE1 H 6.72 0.000 1 - 253 23 HIS C C 172.70 0.000 1 - 254 23 HIS CA C 52.17 0.035 1 - 255 23 HIS CB C 30.97 0.097 1 - 256 23 HIS N N 112.72 0.026 1 - 257 24 PRO HA H 4.81 0.013 1 - 258 24 PRO HB2 H 1.85 0.014 2 - 259 24 PRO HB3 H 2.16 0.008 . - 260 24 PRO HG2 H 2.28 0.014 2 - 261 24 PRO HG3 H 2.35 0.007 . - 262 24 PRO HD2 H 3.94 0.014 2 - 263 24 PRO HD3 H 4.28 0.020 . - 264 24 PRO C C 175.96 0.035 1 - 265 24 PRO CA C 62.53 0.075 1 - 266 24 PRO CB C 32.20 0.085 1 - 267 24 PRO CG C 28.04 0.035 1 - 268 24 PRO CD C 50.61 0.069 1 - 269 25 LEU H H 7.55 0.008 1 - 270 25 LEU HA H 4.59 0.017 1 - 271 25 LEU HB2 H 0.81 0.015 2 - 272 25 LEU HB3 H 1.41 0.017 . - 273 25 LEU HG H 1.24 0.012 1 - 274 25 LEU HD1 H 0.81 0.012 2 - 275 25 LEU HD2 H 0.44 0.014 2 - 276 25 LEU C C 174.92 0.003 1 - 277 25 LEU CA C 53.36 0.074 1 - 278 25 LEU CB C 44.20 0.064 1 - 279 25 LEU CG C 26.47 0.013 1 - 280 25 LEU CD1 C 25.59 0.066 2 - 281 25 LEU CD2 C 27.22 0.043 2 - 282 25 LEU N N 124.18 0.019 1 - 283 26 HIS H H 9.27 0.004 1 - 284 26 HIS HA H 4.88 0.009 1 - 285 26 HIS HB2 H 3.17 0.017 . - 286 26 HIS HB3 H 3.17 0.017 . - 287 26 HIS C C 174.56 0.021 1 - 288 26 HIS CA C 55.33 0.090 1 - 289 26 HIS CB C 28.29 0.051 1 - 290 26 HIS N N 126.55 0.048 1 - 291 27 VAL H H 7.59 0.004 1 - 292 27 VAL HA H 4.35 0.012 1 - 293 27 VAL HB H 1.59 0.012 1 - 294 27 VAL HG1 H 0.21 0.017 . - 295 27 VAL HG2 H 0.21 0.017 . - 296 27 VAL C C 174.19 0.014 1 - 297 27 VAL CA C 61.64 0.051 1 - 298 27 VAL CB C 34.92 0.053 1 - 299 27 VAL CG1 C 21.38 0.060 . - 300 27 VAL CG2 C 21.38 0.060 . - 301 27 VAL N N 124.56 0.024 1 - 302 28 THR H H 8.45 0.012 1 - 303 28 THR HA H 4.58 0.016 1 - 304 28 THR HB H 3.95 0.013 1 - 305 28 THR HG2 H 1.13 0.019 1 - 306 28 THR C C 172.49 0.006 1 - 307 28 THR CA C 61.69 0.063 1 - 308 28 THR CB C 70.76 0.066 1 - 309 28 THR CG2 C 21.80 0.073 1 - 310 28 THR N N 122.29 0.030 1 - 311 29 TYR H H 9.01 0.012 1 - 312 29 TYR HA H 4.55 0.014 1 - 313 29 TYR HB2 H 2.57 0.018 2 - 314 29 TYR HB3 H 3.20 0.010 . - 315 29 TYR C C 175.14 0.023 1 - 316 29 TYR CA C 56.82 0.073 1 - 317 29 TYR CB C 40.33 0.062 1 - 318 29 TYR N N 123.16 0.024 1 - 319 30 ALA H H 8.42 0.010 1 - 320 30 ALA HA H 4.12 0.011 1 - 321 30 ALA HB H 1.37 0.015 1 - 322 30 ALA C C 178.16 0.046 1 - 323 30 ALA CA C 54.69 0.080 1 - 324 30 ALA CB C 17.80 0.058 1 - 325 30 ALA N N 123.91 0.022 1 - 326 31 GLY H H 8.63 0.003 1 - 327 31 GLY HA2 H 3.70 0.011 2 - 328 31 GLY HA3 H 4.29 0.017 . - 329 31 GLY C C 174.11 0.005 1 - 330 31 GLY CA C 45.40 0.065 1 - 331 31 GLY N N 106.75 0.036 1 - 332 32 ALA H H 7.30 0.002 1 - 333 32 ALA HA H 4.65 0.017 1 - 334 32 ALA HB H 1.23 0.011 1 - 335 32 ALA C C 174.84 0.012 1 - 336 32 ALA CA C 51.67 0.059 1 - 337 32 ALA CB C 22.51 0.023 1 - 338 32 ALA N N 120.45 0.015 1 - 339 33 ALA H H 8.66 0.010 1 - 340 33 ALA HA H 5.06 0.013 1 - 341 33 ALA HB H 1.39 0.016 1 - 342 33 ALA C C 176.65 0.038 1 - 343 33 ALA CA C 51.45 0.085 1 - 344 33 ALA CB C 22.46 0.032 1 - 345 33 ALA N N 120.93 0.026 1 - 346 34 VAL H H 8.64 0.006 1 - 347 34 VAL HA H 4.21 0.013 1 - 348 34 VAL HB H 2.44 0.016 1 - 349 34 VAL HG1 H 1.36 0.011 2 - 350 34 VAL HG2 H 1.19 0.015 2 - 351 34 VAL C C 175.62 0.031 1 - 352 34 VAL CA C 62.52 0.064 1 - 353 34 VAL CB C 30.39 0.067 1 - 354 34 VAL CG1 C 24.71 0.059 2 - 355 34 VAL CG2 C 22.82 0.027 2 - 356 34 VAL N N 119.24 0.027 1 - 357 35 ASP H H 8.22 0.004 1 - 358 35 ASP HA H 4.74 0.016 1 - 359 35 ASP HB2 H 2.50 0.020 2 - 360 35 ASP HB3 H 3.04 0.019 . - 361 35 ASP C C 174.40 0.054 1 - 362 35 ASP CA C 53.50 0.099 1 - 363 35 ASP CB C 40.50 0.068 1 - 364 35 ASP N N 125.95 0.021 1 - 365 36 GLU H H 7.47 0.003 1 - 366 36 GLU HA H 4.53 0.012 1 - 367 36 GLU HB2 H 2.07 0.009 . - 368 36 GLU HB3 H 2.07 0.009 . - 369 36 GLU HG2 H 2.29 0.024 . - 370 36 GLU HG3 H 2.29 0.024 . - 371 36 GLU C C 175.26 0.022 1 - 372 36 GLU CA C 55.29 0.056 1 - 373 36 GLU CB C 33.00 0.026 1 - 374 36 GLU CG C 35.13 0.000 1 - 375 36 GLU N N 115.86 0.060 1 - 376 37 LEU H H 9.08 0.004 1 - 377 37 LEU HA H 4.30 0.015 1 - 378 37 LEU HB2 H 1.50 0.016 2 - 379 37 LEU HB3 H 1.89 0.018 . - 380 37 LEU HG H 1.45 0.015 1 - 381 37 LEU HD1 H 0.99 0.013 2 - 382 37 LEU HD2 H 1.18 0.011 2 - 383 37 LEU C C 178.05 0.018 1 - 384 37 LEU CA C 57.12 0.052 1 - 385 37 LEU CB C 41.59 0.071 1 - 386 37 LEU CG C 27.16 0.090 1 - 387 37 LEU CD1 C 26.00 0.042 2 - 388 37 LEU CD2 C 25.19 0.054 2 - 389 37 LEU N N 125.39 0.019 1 - 390 38 GLY H H 9.22 0.005 1 - 391 38 GLY HA2 H 3.36 0.019 2 - 392 38 GLY HA3 H 4.25 0.019 . - 393 38 GLY C C 173.25 0.012 1 - 394 38 GLY CA C 45.83 0.066 1 - 395 38 GLY N N 115.20 0.024 1 - 396 39 LYS H H 7.59 0.014 1 - 397 39 LYS HA H 4.07 0.016 1 - 398 39 LYS HB2 H 2.01 0.013 2 - 399 39 LYS HB3 H 2.36 0.018 . - 400 39 LYS HG2 H 1.62 0.015 . - 401 39 LYS HG3 H 1.62 0.015 . - 402 39 LYS HD2 H 2.09 0.015 . - 403 39 LYS HD3 H 2.09 0.015 . - 404 39 LYS HE2 H 3.21 0.013 . - 405 39 LYS HE3 H 3.21 0.013 . - 406 39 LYS C C 175.17 0.028 1 - 407 39 LYS CA C 57.20 0.056 1 - 408 39 LYS CB C 35.52 0.078 1 - 409 39 LYS CG C 25.02 0.060 1 - 410 39 LYS CD C 30.95 0.080 1 - 411 39 LYS CE C 42.32 0.053 1 - 412 39 LYS N N 122.03 0.047 1 - 413 40 VAL H H 8.71 0.004 1 - 414 40 VAL HA H 4.79 0.013 1 - 415 40 VAL HB H 2.06 0.016 1 - 416 40 VAL HG1 H 1.07 0.015 2 - 417 40 VAL HG2 H 0.96 0.023 2 - 418 40 VAL C C 176.35 0.034 1 - 419 40 VAL CA C 63.24 0.054 1 - 420 40 VAL CB C 31.80 0.084 1 - 421 40 VAL CG1 C 22.12 0.063 2 - 422 40 VAL CG2 C 21.97 0.057 2 - 423 40 VAL N N 128.22 0.016 1 - 424 41 LEU H H 9.18 0.005 1 - 425 41 LEU HA H 4.91 0.015 1 - 426 41 LEU HB2 H 1.21 0.016 . - 427 41 LEU HB3 H 1.21 0.016 . - 428 41 LEU HG H 1.55 0.015 1 - 429 41 LEU HD1 H 0.75 0.013 2 - 430 41 LEU HD2 H 0.19 0.016 2 - 431 41 LEU C C 176.56 0.031 1 - 432 41 LEU CA C 53.02 0.049 1 - 433 41 LEU CB C 46.05 0.066 1 - 434 41 LEU CG C 27.83 0.056 1 - 435 41 LEU CD1 C 24.17 0.041 2 - 436 41 LEU CD2 C 26.00 0.042 2 - 437 41 LEU N N 130.12 0.018 1 - 438 42 THR H H 8.58 0.003 1 - 439 42 THR HA H 4.97 0.015 1 - 440 42 THR HB H 4.78 0.017 1 - 441 42 THR HG2 H 1.21 0.014 1 - 442 42 THR C C 174.76 0.000 1 - 443 42 THR CA C 58.56 0.060 1 - 444 42 THR CB C 68.80 0.095 1 - 445 42 THR CG2 C 21.78 0.058 1 - 446 42 THR N N 110.33 0.041 1 - 447 43 PRO HA H 3.77 0.008 1 - 448 43 PRO HB2 H 2.38 0.007 . - 449 43 PRO HB3 H 2.38 0.007 . - 450 43 PRO HD2 H 3.71 0.003 2 - 451 43 PRO HD3 H 4.12 0.010 . - 452 43 PRO C C 179.78 0.056 1 - 453 43 PRO CA C 65.39 0.055 1 - 454 43 PRO CB C 29.70 0.105 1 - 455 43 PRO CD C 51.75 0.079 1 - 456 44 THR H H 8.62 0.009 1 - 457 44 THR HA H 3.13 0.013 1 - 458 44 THR HB H 3.86 0.015 1 - 459 44 THR HG1 H 4.76 0.007 1 - 460 44 THR HG2 H 0.92 0.014 1 - 461 44 THR C C 176.57 0.000 1 - 462 44 THR CA C 68.48 0.076 1 - 463 44 THR CB C 68.38 0.092 1 - 464 44 THR CG2 C 20.63 0.055 1 - 465 44 THR N N 115.43 0.024 1 - 466 45 GLN H H 7.67 0.013 1 - 467 45 GLN HA H 3.75 0.015 1 - 468 45 GLN HB2 H 1.35 0.018 2 - 469 45 GLN HB3 H 2.35 0.023 . - 470 45 GLN HG2 H 2.23 0.023 2 - 471 45 GLN HG3 H 2.39 0.022 . - 472 45 GLN HE21 H 7.39 0.005 2 - 473 45 GLN HE22 H 6.71 0.006 2 - 474 45 GLN C C 178.55 0.056 1 - 475 45 GLN CA C 58.69 0.091 1 - 476 45 GLN CB C 29.33 0.067 1 - 477 45 GLN CG C 35.30 0.033 1 - 478 45 GLN N N 119.37 0.027 1 - 479 45 GLN NE2 N 111.02 0.094 1 - 480 46 VAL H H 6.86 0.010 1 - 481 46 VAL HA H 4.04 0.014 1 - 482 46 VAL HB H 2.04 0.013 1 - 483 46 VAL HG1 H -0.79 0.008 2 - 484 46 VAL HG2 H 0.61 0.013 2 - 485 46 VAL C C 175.23 0.029 1 - 486 46 VAL CA C 59.30 0.063 1 - 487 46 VAL CB C 30.18 0.063 1 - 488 46 VAL CG1 C 20.07 0.036 2 - 489 46 VAL CG2 C 18.10 0.055 2 - 490 46 VAL N N 108.70 0.026 1 - 491 47 LYS H H 6.58 0.001 1 - 492 47 LYS HA H 4.15 0.013 1 - 493 47 LYS HB2 H 0.95 0.013 2 - 494 47 LYS HB3 H 1.36 0.013 . - 495 47 LYS HG2 H 0.95 0.022 2 - 496 47 LYS HG3 H 1.19 0.003 . - 497 47 LYS HD2 H 1.10 0.018 . - 498 47 LYS HD3 H 1.10 0.018 . - 499 47 LYS HE2 H 2.53 0.013 2 - 500 47 LYS HE3 H 2.70 0.013 . - 501 47 LYS C C 176.03 0.031 1 - 502 47 LYS CA C 58.40 0.065 1 - 503 47 LYS CB C 31.54 0.051 1 - 504 47 LYS CG C 22.41 0.045 1 - 505 47 LYS CD C 29.46 0.037 1 - 506 47 LYS CE C 41.46 0.067 1 - 507 47 LYS N N 120.27 0.017 1 - 508 48 ASN H H 8.10 0.007 1 - 509 48 ASN HA H 5.06 0.014 1 - 510 48 ASN HB2 H 2.47 0.013 2 - 511 48 ASN HB3 H 2.78 0.015 . - 512 48 ASN HD21 H 7.55 0.004 . - 513 48 ASN HD22 H 6.92 0.006 . - 514 48 ASN C C 172.56 0.028 1 - 515 48 ASN CA C 51.03 0.050 1 - 516 48 ASN CB C 41.69 0.062 1 - 517 48 ASN N N 118.84 0.019 1 - 518 48 ASN ND2 N 113.11 0.016 . - 519 49 ARG H H 7.57 0.003 1 - 520 49 ARG HA H 2.64 0.019 1 - 521 49 ARG HB2 H 1.04 0.016 2 - 522 49 ARG HB3 H 1.15 0.020 . - 523 49 ARG HG2 H 0.75 0.015 2 - 524 49 ARG HG3 H 1.32 0.015 . - 525 49 ARG HD2 H 2.89 0.012 2 - 526 49 ARG HD3 H 3.03 0.017 . - 527 49 ARG C C 174.28 0.000 1 - 528 49 ARG CA C 54.28 0.037 1 - 529 49 ARG CB C 29.69 0.058 1 - 530 49 ARG CG C 27.11 0.051 1 - 531 49 ARG CD C 44.70 0.031 1 - 532 49 ARG N N 114.15 0.018 1 - 533 50 PRO HA H 3.86 0.014 1 - 534 50 PRO HB2 H 1.15 0.017 2 - 535 50 PRO HB3 H 1.22 0.021 . - 536 50 PRO HG2 H 1.34 0.012 . - 537 50 PRO HG3 H 1.34 0.012 . - 538 50 PRO HD2 H 3.08 0.013 2 - 539 50 PRO HD3 H 3.51 0.020 . - 540 50 PRO C C 175.71 0.007 1 - 541 50 PRO CA C 63.51 0.060 1 - 542 50 PRO CB C 31.91 0.052 1 - 543 50 PRO CG C 27.56 0.053 1 - 544 50 PRO CD C 50.10 0.068 1 - 545 51 THR H H 8.69 0.005 1 - 546 51 THR HA H 3.95 0.015 1 - 547 51 THR HB H 4.08 0.015 1 - 548 51 THR HG2 H 1.10 0.013 1 - 549 51 THR C C 176.52 0.038 1 - 550 51 THR CA C 62.34 0.057 1 - 551 51 THR CB C 68.75 0.093 1 - 552 51 THR CG2 C 22.61 0.041 1 - 553 51 THR N N 112.67 0.014 1 - 554 52 SER H H 7.30 0.003 1 - 555 52 SER HA H 4.53 0.013 1 - 556 52 SER HB2 H 3.63 0.014 . - 557 52 SER HB3 H 3.63 0.014 . - 558 52 SER C C 172.58 0.008 1 - 559 52 SER CA C 58.28 0.073 1 - 560 52 SER CB C 65.04 0.083 1 - 561 52 SER N N 113.55 0.013 1 - 562 53 ILE H H 8.39 0.002 1 - 563 53 ILE HA H 5.30 0.015 1 - 564 53 ILE HB H 1.72 0.014 1 - 565 53 ILE HG12 H 1.06 0.013 2 - 566 53 ILE HG13 H 1.64 0.021 . - 567 53 ILE HG2 H 0.52 0.011 1 - 568 53 ILE HD1 H 0.73 0.019 1 - 569 53 ILE C C 174.75 0.034 1 - 570 53 ILE CA C 59.31 0.080 1 - 571 53 ILE CB C 42.04 0.066 1 - 572 53 ILE CG1 C 25.76 0.063 1 - 573 53 ILE CG2 C 18.17 0.040 1 - 574 53 ILE CD1 C 14.92 0.039 1 - 575 53 ILE N N 116.89 0.016 1 - 576 54 SER H H 8.59 0.004 1 - 577 54 SER HA H 4.12 0.011 1 - 578 54 SER HB2 H 3.61 0.014 . - 579 54 SER HB3 H 3.61 0.014 . - 580 54 SER C C 171.74 0.021 1 - 581 54 SER CA C 59.20 0.055 1 - 582 54 SER CB C 64.04 0.060 1 - 583 54 SER N N 112.27 0.023 1 - 584 55 TRP H H 6.59 0.007 1 - 585 55 TRP HA H 4.90 0.016 1 - 586 55 TRP HB2 H 2.76 0.012 2 - 587 55 TRP HB3 H 3.37 0.020 . - 588 55 TRP HD1 H 6.78 0.007 1 - 589 55 TRP C C 174.13 0.018 1 - 590 55 TRP CA C 56.87 0.044 1 - 591 55 TRP CB C 33.13 0.046 1 - 592 55 TRP N N 119.39 0.034 1 - 593 56 ASP H H 9.42 0.004 1 - 594 56 ASP HA H 4.19 0.015 1 - 595 56 ASP HB2 H 2.22 0.014 2 - 596 56 ASP HB3 H 2.42 0.014 . - 597 56 ASP C C 175.27 0.026 1 - 598 56 ASP CA C 55.05 0.040 1 - 599 56 ASP CB C 40.44 0.060 1 - 600 56 ASP N N 124.09 0.017 1 - 601 57 GLY H H 8.25 0.005 1 - 602 57 GLY HA2 H 3.44 0.013 2 - 603 57 GLY HA3 H 3.96 0.013 . - 604 57 GLY C C 175.46 0.044 1 - 605 57 GLY CA C 44.67 0.077 1 - 606 57 GLY N N 108.20 0.019 1 - 607 58 LEU H H 6.44 0.003 1 - 608 58 LEU HA H 3.31 0.013 1 - 609 58 LEU HB2 H -0.11 0.012 2 - 610 58 LEU HB3 H 0.51 0.012 . - 611 58 LEU HG H 0.82 0.011 1 - 612 58 LEU HD1 H 0.19 0.014 2 - 613 58 LEU HD2 H -0.12 0.011 2 - 614 58 LEU C C 174.68 0.019 1 - 615 58 LEU CA C 56.79 0.078 1 - 616 58 LEU CB C 41.52 0.075 1 - 617 58 LEU CG C 25.93 0.056 1 - 618 58 LEU CD1 C 25.85 0.048 2 - 619 58 LEU CD2 C 24.66 0.040 2 - 620 58 LEU N N 123.59 0.012 1 - 621 59 ASP H H 7.93 0.004 1 - 622 59 ASP HA H 4.92 0.015 1 - 623 59 ASP HB2 H 2.47 0.016 2 - 624 59 ASP HB3 H 3.04 0.013 . - 625 59 ASP C C 176.81 0.039 1 - 626 59 ASP CA C 52.19 0.050 1 - 627 59 ASP CB C 43.18 0.107 1 - 628 59 ASP N N 127.36 0.038 1 - 629 60 SER H H 8.84 0.005 1 - 630 60 SER HA H 4.08 0.015 1 - 631 60 SER HB2 H 3.88 0.002 2 - 632 60 SER HB3 H 3.95 0.002 . - 633 60 SER C C 174.51 0.000 1 - 634 60 SER CA C 61.02 0.075 1 - 635 60 SER CB C 62.78 0.005 1 - 636 60 SER N N 122.05 0.030 1 - 637 61 GLY H H 9.13 0.003 1 - 638 61 GLY HA2 H 3.62 0.013 2 - 639 61 GLY HA3 H 4.31 0.017 . - 640 61 GLY C C 174.55 0.005 1 - 641 61 GLY CA C 44.87 0.074 1 - 642 61 GLY N N 109.05 0.015 1 - 643 62 LYS H H 7.60 0.007 1 - 644 62 LYS HA H 4.42 0.015 1 - 645 62 LYS HB2 H 1.55 0.018 2 - 646 62 LYS HB3 H 2.07 0.019 . - 647 62 LYS HG2 H 1.32 0.004 2 - 648 62 LYS HG3 H 1.37 0.014 . - 649 62 LYS HD2 H 1.64 0.019 2 - 650 62 LYS HD3 H 1.70 0.005 . - 651 62 LYS HE2 H 2.99 0.023 . - 652 62 LYS HE3 H 2.99 0.023 . - 653 62 LYS C C 174.23 0.018 1 - 654 62 LYS CA C 55.26 0.108 1 - 655 62 LYS CB C 35.45 0.053 1 - 656 62 LYS CG C 26.48 0.064 1 - 657 62 LYS CD C 29.49 0.067 1 - 658 62 LYS CE C 42.20 0.039 1 - 659 62 LYS N N 122.06 0.022 1 - 660 63 LEU H H 8.14 0.009 1 - 661 63 LEU HA H 5.40 0.015 1 - 662 63 LEU HB2 H 0.89 0.017 2 - 663 63 LEU HB3 H 1.47 0.024 . - 664 63 LEU HG H 1.51 0.006 1 - 665 63 LEU HD1 H 0.62 0.010 2 - 666 63 LEU HD2 H 0.57 0.011 2 - 667 63 LEU C C 176.04 0.047 1 - 668 63 LEU CA C 52.36 0.049 1 - 669 63 LEU CB C 45.88 0.041 1 - 670 63 LEU CG C 26.73 0.034 1 - 671 63 LEU CD1 C 26.06 0.075 2 - 672 63 LEU CD2 C 23.25 0.040 2 - 673 63 LEU N N 119.44 0.040 1 - 674 64 TYR H H 9.48 0.005 1 - 675 64 TYR HA H 5.45 0.016 1 - 676 64 TYR HB2 H 2.62 0.016 2 - 677 64 TYR HB3 H 2.91 0.011 . - 678 64 TYR HE1 H 7.18 0.007 3 - 679 64 TYR HE2 H 6.79 0.000 3 - 680 64 TYR C C 174.98 0.015 1 - 681 64 TYR CA C 57.41 0.066 1 - 682 64 TYR CB C 43.55 0.049 1 - 683 64 TYR N N 117.22 0.020 1 - 684 65 THR H H 9.38 0.008 1 - 685 65 THR HA H 5.38 0.018 1 - 686 65 THR HB H 4.09 0.012 1 - 687 65 THR HG1 H 4.97 0.004 1 - 688 65 THR HG2 H 1.27 0.009 1 - 689 65 THR C C 172.76 0.025 1 - 690 65 THR CA C 62.50 0.067 1 - 691 65 THR CB C 72.85 0.061 1 - 692 65 THR CG2 C 21.19 0.076 1 - 693 65 THR N N 118.33 0.015 1 - 694 66 LEU H H 9.57 0.005 1 - 695 66 LEU HA H 5.49 0.015 1 - 696 66 LEU HB2 H 1.22 0.016 2 - 697 66 LEU HB3 H 1.86 0.009 . - 698 66 LEU HG H 1.77 0.020 1 - 699 66 LEU HD1 H 1.06 0.011 2 - 700 66 LEU HD2 H 0.97 0.014 2 - 701 66 LEU C C 174.59 0.006 1 - 702 66 LEU CA C 53.55 0.047 1 - 703 66 LEU CB C 47.74 0.052 1 - 704 66 LEU CG C 28.14 0.063 1 - 705 66 LEU CD1 C 24.70 0.036 2 - 706 66 LEU CD2 C 27.39 0.053 2 - 707 66 LEU N N 130.08 0.023 1 - 708 67 VAL H H 9.45 0.007 1 - 709 67 VAL HA H 5.25 0.015 1 - 710 67 VAL HB H 2.19 0.010 1 - 711 67 VAL HG1 H 1.24 0.011 2 - 712 67 VAL HG2 H 1.16 0.017 2 - 713 67 VAL C C 174.10 0.017 1 - 714 67 VAL CA C 60.32 0.071 1 - 715 67 VAL CB C 36.95 0.067 1 - 716 67 VAL CG1 C 21.45 0.035 2 - 717 67 VAL CG2 C 21.04 0.104 2 - 718 67 VAL N N 124.74 0.017 1 - 719 68 LEU H H 8.35 0.004 1 - 720 68 LEU HA H 5.35 0.017 1 - 721 68 LEU HB2 H -0.13 0.009 2 - 722 68 LEU HB3 H 1.28 0.024 . - 723 68 LEU HG H 0.78 0.008 1 - 724 68 LEU HD1 H 0.45 0.014 2 - 725 68 LEU HD2 H -0.24 0.014 2 - 726 68 LEU C C 176.79 0.003 1 - 727 68 LEU CA C 53.83 0.046 1 - 728 68 LEU CB C 44.74 0.049 1 - 729 68 LEU CG C 27.49 0.051 1 - 730 68 LEU CD1 C 26.28 0.076 2 - 731 68 LEU CD2 C 20.11 0.088 2 - 732 68 LEU N N 125.47 0.042 1 - 733 69 THR H H 9.27 0.005 1 - 734 69 THR HA H 5.23 0.018 1 - 735 69 THR HB H 3.88 0.013 1 - 736 69 THR HG2 H 1.26 0.016 1 - 737 69 THR C C 169.75 0.067 1 - 738 69 THR CA C 60.41 0.074 1 - 739 69 THR CB C 72.38 0.040 1 - 740 69 THR CG2 C 20.80 0.041 1 - 741 69 THR N N 124.45 0.024 1 - 742 70 ASP H H 8.32 0.004 1 - 743 70 ASP HA H 5.92 0.020 1 - 744 70 ASP HB2 H 2.79 0.015 2 - 745 70 ASP HB3 H 3.84 0.015 . - 746 70 ASP CA C 49.77 0.073 1 - 747 70 ASP CB C 42.98 0.077 1 - 748 70 ASP N N 126.20 0.023 1 - 749 71 PRO HA H 4.61 0.014 1 - 750 71 PRO HB2 H 1.95 0.024 . - 751 71 PRO HB3 H 1.95 0.024 . - 752 71 PRO HG2 H 0.80 0.015 2 - 753 71 PRO HG3 H 1.37 0.015 . - 754 71 PRO HD2 H 3.19 0.017 2 - 755 71 PRO HD3 H 5.41 0.017 . - 756 71 PRO C C 176.19 0.031 1 - 757 71 PRO CA C 63.37 0.033 1 - 758 71 PRO CB C 32.17 0.078 1 - 759 71 PRO CG C 26.16 0.090 1 - 760 71 PRO CD C 50.08 0.090 1 - 761 72 ASP H H 8.93 0.010 1 - 762 72 ASP HA H 4.50 0.017 1 - 763 72 ASP HB2 H 2.25 0.008 . - 764 72 ASP HB3 H 2.25 0.008 . - 765 72 ASP C C 180.28 0.000 1 - 766 72 ASP CA C 54.38 0.051 1 - 767 72 ASP CB C 40.87 0.062 1 - 768 72 ASP N N 129.31 0.083 1 - 769 73 ALA H H 5.68 0.014 1 - 770 73 ALA HA H 4.71 0.019 1 - 771 73 ALA HB H 1.41 0.016 1 - 772 73 ALA CA C 47.41 0.061 1 - 773 73 ALA CB C 22.51 0.066 1 - 774 73 ALA N N 116.79 0.011 1 - 775 74 PRO HA H 4.90 0.017 1 - 776 74 PRO HB2 H 2.25 0.014 2 - 777 74 PRO HB3 H 2.44 0.013 . - 778 74 PRO HG2 H 1.86 0.013 2 - 779 74 PRO HG3 H 2.06 0.017 . - 780 74 PRO HD2 H 3.05 0.023 2 - 781 74 PRO HD3 H 4.19 0.018 . - 782 74 PRO C C 174.68 0.026 1 - 783 74 PRO CA C 65.03 0.107 1 - 784 74 PRO CB C 34.45 0.065 1 - 785 74 PRO CG C 24.59 0.045 1 - 786 74 PRO CD C 50.11 0.074 1 - 787 75 SER H H 6.60 0.004 1 - 788 75 SER HA H 4.13 0.017 1 - 789 75 SER HB2 H 3.61 0.014 2 - 790 75 SER HB3 H 4.06 0.022 . - 791 75 SER C C 173.41 0.002 1 - 792 75 SER CA C 56.80 0.068 1 - 793 75 SER CB C 66.92 0.090 1 - 794 75 SER N N 110.56 0.019 1 - 795 76 ARG H H 8.95 0.008 1 - 796 76 ARG HA H 3.83 0.014 1 - 797 76 ARG HB2 H 1.37 0.015 2 - 798 76 ARG HB3 H 1.76 0.015 . - 799 76 ARG HG2 H 1.80 0.006 . - 800 76 ARG HG3 H 1.80 0.006 . - 801 76 ARG HD2 H 2.96 0.010 2 - 802 76 ARG HD3 H 3.10 0.017 . - 803 76 ARG C C 177.71 0.058 1 - 804 76 ARG CA C 58.75 0.053 1 - 805 76 ARG CB C 30.62 0.080 1 - 806 76 ARG CG C 27.17 0.037 1 - 807 76 ARG CD C 44.70 0.064 1 - 808 76 ARG N N 120.87 0.065 1 - 809 77 LYS H H 7.47 0.003 1 - 810 77 LYS HA H 4.03 0.012 1 - 811 77 LYS HB2 H 1.66 0.015 . - 812 77 LYS HB3 H 1.66 0.015 . - 813 77 LYS HG2 H 1.38 0.019 . - 814 77 LYS HG3 H 1.38 0.019 . - 815 77 LYS HD2 H 1.64 0.016 . - 816 77 LYS HD3 H 1.64 0.016 . - 817 77 LYS HE2 H 2.96 0.012 . - 818 77 LYS HE3 H 2.96 0.012 . - 819 77 LYS C C 176.75 0.040 1 - 820 77 LYS CA C 57.45 0.061 1 - 821 77 LYS CB C 32.83 0.047 1 - 822 77 LYS CG C 24.98 0.040 1 - 823 77 LYS CD C 29.00 0.026 1 - 824 77 LYS CE C 42.05 0.083 1 - 825 77 LYS N N 115.54 0.053 1 - 826 78 ASP H H 7.29 0.003 1 - 827 78 ASP HA H 4.82 0.016 1 - 828 78 ASP HB2 H 2.19 0.014 2 - 829 78 ASP HB3 H 2.61 0.014 . - 830 78 ASP C C 176.69 0.000 1 - 831 78 ASP CA C 51.42 0.069 1 - 832 78 ASP CB C 40.75 0.049 1 - 833 78 ASP N N 116.56 0.025 1 - 834 79 PRO HA H 4.71 0.013 1 - 835 79 PRO HB2 H 2.05 0.022 2 - 836 79 PRO HB3 H 2.57 0.019 . - 837 79 PRO HG2 H 1.79 0.009 2 - 838 79 PRO HG3 H 1.92 0.006 . - 839 79 PRO HD2 H 3.45 0.016 2 - 840 79 PRO HD3 H 3.28 0.018 . - 841 79 PRO C C 178.89 0.000 1 - 842 79 PRO CA C 63.41 0.057 1 - 843 79 PRO CB C 28.78 0.066 1 - 844 79 PRO CG C 26.63 0.055 1 - 845 79 PRO CD C 48.96 0.047 1 - 846 80 LYS H H 8.39 0.005 1 - 847 80 LYS HA H 3.95 0.014 1 - 848 80 LYS HB2 H 1.30 0.015 2 - 849 80 LYS HB3 H 1.44 0.020 . - 850 80 LYS HG2 H 0.81 0.011 2 - 851 80 LYS HG3 H 0.99 0.013 . - 852 80 LYS HD2 H 1.50 0.015 . - 853 80 LYS HD3 H 1.50 0.015 . - 854 80 LYS HE2 H 2.83 0.011 . - 855 80 LYS HE3 H 2.83 0.011 . - 856 80 LYS C C 177.70 0.044 1 - 857 80 LYS CA C 59.03 0.078 1 - 858 80 LYS CB C 33.10 0.060 1 - 859 80 LYS CG C 24.42 0.062 1 - 860 80 LYS CD C 29.39 0.057 1 - 861 80 LYS CE C 41.68 0.054 1 - 862 80 LYS N N 123.99 0.027 1 - 863 81 TYR H H 8.93 0.006 1 - 864 81 TYR HA H 5.08 0.014 1 - 865 81 TYR HB2 H 2.67 0.022 2 - 866 81 TYR HB3 H 3.68 0.016 . - 867 81 TYR C C 175.04 0.008 1 - 868 81 TYR CA C 54.16 0.075 1 - 869 81 TYR CB C 37.76 0.062 1 - 870 81 TYR N N 117.02 0.034 1 - 871 82 ARG H H 7.65 0.004 1 - 872 82 ARG HA H 4.21 0.012 1 - 873 82 ARG HB2 H 2.01 0.011 2 - 874 82 ARG HB3 H 2.60 0.018 . - 875 82 ARG HG2 H 1.70 0.017 2 - 876 82 ARG HG3 H 1.96 0.002 . - 877 82 ARG HD2 H 3.24 0.021 2 - 878 82 ARG HD3 H 3.65 0.022 . - 879 82 ARG C C 177.87 0.057 1 - 880 82 ARG CA C 52.12 0.084 1 - 881 82 ARG CB C 32.00 0.068 1 - 882 82 ARG CG C 27.20 0.021 1 - 883 82 ARG CD C 43.51 0.045 1 - 884 82 ARG N N 121.51 0.031 1 - 885 83 GLU H H 9.64 0.007 1 - 886 83 GLU HA H 4.72 0.019 1 - 887 83 GLU HB2 H 2.14 0.017 2 - 888 83 GLU HB3 H 2.21 0.017 . - 889 83 GLU HG2 H 2.63 0.021 . - 890 83 GLU HG3 H 2.63 0.021 . - 891 83 GLU C C 174.89 0.016 1 - 892 83 GLU CA C 58.36 0.050 1 - 893 83 GLU CB C 30.45 0.051 1 - 894 83 GLU CG C 35.36 0.042 1 - 895 83 GLU N N 128.29 0.017 1 - 896 84 TRP H H 8.99 0.005 1 - 897 84 TRP HA H 5.13 0.017 1 - 898 84 TRP HB2 H 2.75 0.020 2 - 899 84 TRP HB3 H 4.07 0.021 . - 900 84 TRP HD1 H 6.89 0.011 1 - 901 84 TRP C C 177.17 0.064 1 - 902 84 TRP CA C 57.94 0.078 1 - 903 84 TRP CB C 32.30 0.052 1 - 904 84 TRP N N 125.10 0.020 1 - 905 85 HIS H H 8.03 0.005 1 - 906 85 HIS HA H 5.29 0.016 1 - 907 85 HIS HB2 H 2.49 0.013 . - 908 85 HIS HB3 H 2.49 0.013 . - 909 85 HIS C C 172.25 0.002 1 - 910 85 HIS CA C 55.74 0.112 1 - 911 85 HIS CB C 30.63 0.078 1 - 912 85 HIS N N 125.66 0.069 1 - 913 86 HIS H H 8.88 0.007 1 - 914 86 HIS HA H 3.83 0.015 1 - 915 86 HIS HB2 H 2.45 0.017 2 - 916 86 HIS HB3 H 3.61 0.016 . - 917 86 HIS HD2 H 7.46 0.000 1 - 918 86 HIS C C 174.97 0.004 1 - 919 86 HIS CA C 59.13 0.098 1 - 920 86 HIS CB C 31.02 0.101 1 - 921 86 HIS N N 121.84 0.042 1 - 922 87 PHE H H 7.75 0.009 1 - 923 87 PHE HA H 5.24 0.020 1 - 924 87 PHE HB2 H 3.08 0.018 2 - 925 87 PHE HB3 H 3.28 0.015 . - 926 87 PHE C C 173.21 0.027 1 - 927 87 PHE CA C 54.26 0.065 1 - 928 87 PHE CB C 43.23 0.053 1 - 929 87 PHE N N 119.34 0.065 1 - 930 88 LEU H H 8.40 0.012 1 - 931 88 LEU HA H 5.23 0.014 1 - 932 88 LEU HB2 H 1.12 0.015 2 - 933 88 LEU HB3 H 1.88 0.014 . - 934 88 LEU HG H 1.22 0.013 1 - 935 88 LEU HD1 H 0.43 0.011 2 - 936 88 LEU HD2 H 0.38 0.012 2 - 937 88 LEU C C 173.70 0.019 1 - 938 88 LEU CA C 55.70 0.033 1 - 939 88 LEU CB C 45.82 0.064 1 - 940 88 LEU CG C 27.90 0.071 1 - 941 88 LEU CD1 C 23.70 0.048 2 - 942 88 LEU CD2 C 25.35 0.049 2 - 943 88 LEU N N 129.61 0.031 1 - 944 89 VAL H H 9.24 0.007 1 - 945 89 VAL HA H 4.82 0.013 1 - 946 89 VAL HB H 1.87 0.011 1 - 947 89 VAL HG1 H 0.88 0.013 2 - 948 89 VAL HG2 H 0.20 0.014 2 - 949 89 VAL C C 174.43 0.008 1 - 950 89 VAL CA C 60.77 0.062 1 - 951 89 VAL CB C 35.88 0.058 1 - 952 89 VAL CG1 C 22.23 0.030 2 - 953 89 VAL CG2 C 21.56 0.051 2 - 954 89 VAL N N 130.77 0.031 1 - 955 90 VAL H H 8.68 0.010 1 - 956 90 VAL HA H 5.37 0.016 1 - 957 90 VAL HB H 2.02 0.015 1 - 958 90 VAL HG1 H 1.08 0.013 2 - 959 90 VAL HG2 H 0.89 0.014 2 - 960 90 VAL C C 175.63 0.010 1 - 961 90 VAL CA C 58.77 0.068 1 - 962 90 VAL CB C 35.91 0.072 1 - 963 90 VAL CG1 C 21.10 0.078 2 - 964 90 VAL CG2 C 18.19 0.040 2 - 965 90 VAL N N 116.46 0.030 1 - 966 91 ASN H H 9.37 0.003 1 - 967 91 ASN HA H 4.00 0.016 1 - 968 91 ASN HB2 H 3.14 0.016 2 - 969 91 ASN HB3 H 3.46 0.017 . - 970 91 ASN HD21 H 7.73 0.003 . - 971 91 ASN HD22 H 7.66 0.001 . - 972 91 ASN C C 173.64 0.000 1 - 973 91 ASN CA C 54.47 0.060 1 - 974 91 ASN CB C 36.24 0.039 1 - 975 91 ASN N N 115.76 0.010 1 - 976 91 ASN ND2 N 114.11 0.084 . - 977 92 MET H H 9.32 0.005 1 - 978 92 MET HA H 3.88 0.012 1 - 979 92 MET HB2 H 1.51 0.012 2 - 980 92 MET HB3 H 2.41 0.021 . - 981 92 MET HG2 H 2.15 0.017 2 - 982 92 MET HG3 H 2.36 0.016 . - 983 92 MET HE H 1.03 0.005 1 - 984 92 MET C C 175.24 0.021 1 - 985 92 MET CA C 56.52 0.065 1 - 986 92 MET CB C 34.28 0.062 1 - 987 92 MET CG C 29.49 0.051 1 - 988 92 MET N N 120.09 0.025 1 - 989 93 LYS H H 8.54 0.014 1 - 990 93 LYS HA H 4.66 0.015 1 - 991 93 LYS HB2 H 1.86 0.024 2 - 992 93 LYS HB3 H 1.91 0.010 . - 993 93 LYS HG2 H 1.38 0.008 2 - 994 93 LYS HG3 H 1.42 0.005 . - 995 93 LYS HD2 H 1.70 0.019 2 - 996 93 LYS HD3 H 1.74 0.008 . - 997 93 LYS HE2 H 3.04 0.017 . - 998 93 LYS HE3 H 3.04 0.017 . - 999 93 LYS C C 177.87 0.046 1 - 1000 93 LYS CA C 55.78 0.078 1 - 1001 93 LYS CB C 31.67 0.054 1 - 1002 93 LYS CG C 24.87 0.075 1 - 1003 93 LYS CD C 29.51 0.056 1 - 1004 93 LYS CE C 42.15 0.072 1 - 1005 93 LYS N N 127.31 0.017 1 - 1006 94 GLY H H 9.02 0.007 1 - 1007 94 GLY HA2 H 3.67 0.016 2 - 1008 94 GLY HA3 H 3.86 0.016 . - 1009 94 GLY C C 170.19 0.050 1 - 1010 94 GLY CA C 48.16 0.059 1 - 1011 94 GLY N N 118.45 0.060 1 - 1012 95 ASN H H 7.74 0.005 1 - 1013 95 ASN HA H 4.74 0.016 1 - 1014 95 ASN HB2 H 1.95 0.019 2 - 1015 95 ASN HB3 H 3.29 0.016 . - 1016 95 ASN HD21 H 8.04 0.001 . - 1017 95 ASN HD22 H 6.76 0.004 . - 1018 95 ASN C C 175.73 0.046 1 - 1019 95 ASN CA C 50.67 0.065 1 - 1020 95 ASN CB C 37.66 0.030 1 - 1021 95 ASN N N 119.04 0.039 1 - 1022 95 ASN ND2 N 111.85 0.050 . - 1023 96 ASP H H 7.89 0.006 1 - 1024 96 ASP HA H 4.77 0.015 1 - 1025 96 ASP HB2 H 2.70 0.020 2 - 1026 96 ASP HB3 H 3.20 0.015 . - 1027 96 ASP C C 177.24 0.019 1 - 1028 96 ASP CA C 52.36 0.061 1 - 1029 96 ASP CB C 39.33 0.062 1 - 1030 96 ASP N N 117.08 0.017 1 - 1031 97 ILE H H 8.27 0.006 1 - 1032 97 ILE HA H 3.73 0.012 1 - 1033 97 ILE HB H 1.82 0.012 1 - 1034 97 ILE HG12 H 1.04 0.010 2 - 1035 97 ILE HG13 H 1.78 0.018 . - 1036 97 ILE HG2 H 1.04 0.012 1 - 1037 97 ILE HD1 H 0.78 0.013 1 - 1038 97 ILE C C 177.62 0.026 1 - 1039 97 ILE CA C 65.89 0.073 1 - 1040 97 ILE CB C 38.42 0.063 1 - 1041 97 ILE CG1 C 28.83 0.049 1 - 1042 97 ILE CG2 C 17.73 0.036 1 - 1043 97 ILE CD1 C 13.22 0.052 1 - 1044 97 ILE N N 129.92 0.008 1 - 1045 98 SER H H 8.05 0.003 1 - 1046 98 SER HA H 4.40 0.011 1 - 1047 98 SER HB2 H 3.98 0.006 2 - 1048 98 SER HB3 H 4.03 0.003 . - 1049 98 SER C C 174.80 0.019 1 - 1050 98 SER CA C 60.69 0.058 1 - 1051 98 SER CB C 63.45 0.091 1 - 1052 98 SER N N 113.29 0.050 1 - 1053 99 SER H H 7.84 0.003 1 - 1054 99 SER HA H 4.48 0.014 1 - 1055 99 SER HB2 H 4.04 0.035 2 - 1056 99 SER HB3 H 4.14 0.016 . - 1057 99 SER C C 175.67 0.030 1 - 1058 99 SER CA C 59.54 0.071 1 - 1059 99 SER CB C 65.32 0.077 1 - 1060 99 SER N N 117.35 0.018 1 - 1061 100 GLY H H 7.69 0.006 1 - 1062 100 GLY HA2 H 3.35 0.013 2 - 1063 100 GLY HA3 H 4.31 0.016 . - 1064 100 GLY C C 173.08 0.001 1 - 1065 100 GLY CA C 44.27 0.042 1 - 1066 100 GLY N N 107.53 0.024 1 - 1067 101 THR H H 9.32 0.005 1 - 1068 101 THR HA H 4.40 0.011 1 - 1069 101 THR HB H 4.02 0.016 1 - 1070 101 THR HG2 H 1.09 0.010 1 - 1071 101 THR C C 173.46 0.000 1 - 1072 101 THR CA C 62.47 0.070 1 - 1073 101 THR CB C 69.90 0.087 1 - 1074 101 THR CG2 C 20.85 0.053 1 - 1075 101 THR N N 118.23 0.028 1 - 1076 102 VAL H H 8.99 0.004 1 - 1077 102 VAL HA H 3.92 0.014 1 - 1078 102 VAL HB H 2.14 0.012 1 - 1079 102 VAL HG1 H 1.09 0.010 2 - 1080 102 VAL HG2 H 0.95 0.017 2 - 1081 102 VAL C C 175.82 0.044 1 - 1082 102 VAL CA C 63.10 0.055 1 - 1083 102 VAL CB C 30.98 0.065 1 - 1084 102 VAL CG1 C 21.91 0.019 2 - 1085 102 VAL CG2 C 21.44 0.033 2 - 1086 102 VAL N N 129.83 0.022 1 - 1087 103 LEU H H 8.39 0.005 1 - 1088 103 LEU HA H 4.49 0.015 1 - 1089 103 LEU HB2 H 1.47 0.019 2 - 1090 103 LEU HB3 H 1.80 0.018 . - 1091 103 LEU HG H 1.58 0.004 1 - 1092 103 LEU HD1 H 0.94 0.012 2 - 1093 103 LEU HD2 H 0.69 0.016 2 - 1094 103 LEU C C 176.56 0.046 1 - 1095 103 LEU CA C 56.66 0.039 1 - 1096 103 LEU CB C 41.64 0.096 1 - 1097 103 LEU CG C 27.05 0.096 1 - 1098 103 LEU CD1 C 26.47 0.051 2 - 1099 103 LEU CD2 C 22.84 0.077 2 - 1100 103 LEU N N 131.82 0.027 1 - 1101 104 SER H H 7.70 0.007 1 - 1102 104 SER HA H 5.19 0.020 1 - 1103 104 SER HB2 H 3.23 0.013 2 - 1104 104 SER HB3 H 3.51 0.020 . - 1105 104 SER C C 173.89 0.026 1 - 1106 104 SER CA C 55.84 0.086 1 - 1107 104 SER CB C 62.79 0.081 1 - 1108 104 SER N N 111.13 0.042 1 - 1109 105 ASP H H 8.10 0.005 1 - 1110 105 ASP HA H 4.80 0.014 1 - 1111 105 ASP HB2 H 2.48 0.016 2 - 1112 105 ASP HB3 H 2.92 0.013 . - 1113 105 ASP C C 176.54 0.057 1 - 1114 105 ASP CA C 54.14 0.063 1 - 1115 105 ASP CB C 40.50 0.053 1 - 1116 105 ASP N N 123.63 0.016 1 - 1117 106 TYR H H 8.96 0.004 1 - 1118 106 TYR HA H 4.00 0.016 1 - 1119 106 TYR HB2 H 1.78 0.022 2 - 1120 106 TYR HB3 H 2.77 0.016 . - 1121 106 TYR C C 174.48 0.005 1 - 1122 106 TYR CA C 61.24 0.063 1 - 1123 106 TYR CB C 38.85 0.040 1 - 1124 106 TYR N N 123.10 0.022 1 - 1125 107 VAL H H 7.66 0.005 1 - 1126 107 VAL HA H 3.92 0.014 1 - 1127 107 VAL HB H 1.85 0.023 1 - 1128 107 VAL HG1 H 1.30 0.015 2 - 1129 107 VAL HG2 H 0.98 0.014 2 - 1130 107 VAL C C 176.03 0.033 1 - 1131 107 VAL CA C 61.45 0.058 1 - 1132 107 VAL CB C 35.95 0.084 1 - 1133 107 VAL CG1 C 22.36 0.087 2 - 1134 107 VAL CG2 C 22.16 0.044 2 - 1135 107 VAL N N 130.45 0.043 1 - 1136 108 GLY H H 8.09 0.006 1 - 1137 108 GLY HA2 H 3.64 0.024 2 - 1138 108 GLY HA3 H 3.89 0.020 . - 1139 108 GLY C C 173.35 0.045 1 - 1140 108 GLY CA C 44.27 0.043 1 - 1141 108 GLY N N 113.77 0.046 1 - 1142 109 SER H H 6.67 0.019 1 - 1143 109 SER HA H 3.40 0.030 1 - 1144 109 SER HB2 H 2.82 0.017 2 - 1145 109 SER HB3 H 3.12 0.018 . - 1146 109 SER C C 172.26 0.000 1 - 1147 109 SER CA C 61.01 0.058 1 - 1148 109 SER CB C 64.78 0.090 1 - 1149 109 SER N N 112.14 0.080 1 - 1150 110 GLY H H 9.16 0.084 1 - 1151 110 GLY HA2 H 3.19 0.029 2 - 1152 110 GLY HA3 H 4.56 0.016 . - 1153 110 GLY CA C 47.16 0.050 1 - 1154 110 GLY N N 112.75 0.102 1 - 1155 112 PRO HA H 4.64 0.034 1 - 1156 112 PRO HB2 H 1.95 0.011 2 - 1157 112 PRO HB3 H 2.45 0.023 . - 1158 112 PRO HG2 H 2.11 0.003 2 - 1159 112 PRO HG3 H 2.19 0.008 . - 1160 112 PRO HD2 H 4.01 0.021 2 - 1161 112 PRO HD3 H 4.39 0.005 . - 1162 112 PRO C C 178.89 0.060 1 - 1163 112 PRO CA C 62.65 0.069 1 - 1164 112 PRO CB C 32.17 0.076 1 - 1165 112 PRO CG C 28.19 0.067 1 - 1166 112 PRO CD C 51.55 0.070 1 - 1167 113 LYS H H 9.09 0.009 1 - 1168 113 LYS HA H 3.52 0.013 1 - 1169 113 LYS HB2 H 0.09 0.015 2 - 1170 113 LYS HB3 H 1.19 0.015 . - 1171 113 LYS HG2 H 0.31 0.016 2 - 1172 113 LYS HG3 H 0.79 0.016 . - 1173 113 LYS HD2 H 0.32 0.010 2 - 1174 113 LYS HD3 H 0.77 0.014 . - 1175 113 LYS HE2 H 1.97 0.018 2 - 1176 113 LYS HE3 H 2.03 0.013 . - 1177 113 LYS C C 177.65 0.038 1 - 1178 113 LYS CA C 58.83 0.076 1 - 1179 113 LYS CB C 31.83 0.053 1 - 1180 113 LYS CG C 24.81 0.038 1 - 1181 113 LYS CD C 28.76 0.036 1 - 1182 113 LYS CE C 41.25 0.049 1 - 1183 113 LYS N N 130.50 0.033 1 - 1184 114 GLY H H 9.06 0.004 1 - 1185 114 GLY HA2 H 3.82 0.013 2 - 1186 114 GLY HA3 H 4.22 0.015 . - 1187 114 GLY C C 175.84 0.043 1 - 1188 114 GLY CA C 45.60 0.090 1 - 1189 114 GLY N N 114.15 0.023 1 - 1190 115 THR H H 7.54 0.004 1 - 1191 115 THR HA H 4.55 0.014 1 - 1192 115 THR HB H 4.83 0.019 1 - 1193 115 THR HG1 H 4.77 0.004 1 - 1194 115 THR HG2 H 1.25 0.014 1 - 1195 115 THR C C 174.75 0.012 1 - 1196 115 THR CA C 61.98 0.073 1 - 1197 115 THR CB C 71.12 0.100 1 - 1198 115 THR CG2 C 21.71 0.043 1 - 1199 115 THR N N 106.97 0.015 1 - 1200 116 GLY H H 8.52 0.006 1 - 1201 116 GLY HA2 H 3.95 0.013 2 - 1202 116 GLY HA3 H 4.15 0.014 . - 1203 116 GLY C C 174.08 0.020 1 - 1204 116 GLY CA C 45.04 0.063 1 - 1205 116 GLY N N 111.71 0.015 1 - 1206 117 LEU H H 8.58 0.004 1 - 1207 117 LEU HA H 4.31 0.015 1 - 1208 117 LEU HB2 H 1.08 0.012 2 - 1209 117 LEU HB3 H 1.75 0.026 . - 1210 117 LEU HG H 1.69 0.034 1 - 1211 117 LEU HD1 H 0.83 0.012 2 - 1212 117 LEU HD2 H 0.82 0.014 2 - 1213 117 LEU C C 179.85 0.069 1 - 1214 117 LEU CA C 55.41 0.048 1 - 1215 117 LEU CB C 43.13 0.055 1 - 1216 117 LEU CG C 26.80 0.100 1 - 1217 117 LEU CD1 C 25.67 0.041 2 - 1218 117 LEU CD2 C 23.61 0.050 2 - 1219 117 LEU N N 118.99 0.017 1 - 1220 118 HIS H H 9.18 0.006 1 - 1221 118 HIS HA H 4.87 0.020 1 - 1222 118 HIS HB2 H 2.91 0.005 2 - 1223 118 HIS HB3 H 3.12 0.012 . - 1224 118 HIS C C 174.00 0.038 1 - 1225 118 HIS CA C 53.57 0.058 1 - 1226 118 HIS CB C 30.00 0.090 1 - 1227 118 HIS N N 126.03 0.020 1 - 1228 119 ARG H H 9.20 0.005 1 - 1229 119 ARG HA H 3.80 0.015 1 - 1230 119 ARG HB2 H 1.07 0.016 2 - 1231 119 ARG HB3 H 1.78 0.015 . - 1232 119 ARG HG2 H 1.99 0.000 . - 1233 119 ARG HG3 H 1.99 0.000 . - 1234 119 ARG HD2 H 2.77 0.018 2 - 1235 119 ARG HD3 H 3.23 0.015 . - 1236 119 ARG C C 171.89 0.020 1 - 1237 119 ARG CA C 56.01 0.056 1 - 1238 119 ARG CB C 30.82 0.075 1 - 1239 119 ARG CG C 25.14 0.067 1 - 1240 119 ARG CD C 44.17 0.073 1 - 1241 119 ARG N N 122.27 0.015 1 - 1242 120 TYR H H 8.51 0.007 1 - 1243 120 TYR HA H 4.38 0.013 1 - 1244 120 TYR HB2 H 0.86 0.018 2 - 1245 120 TYR HB3 H 1.85 0.018 . - 1246 120 TYR C C 174.74 0.015 1 - 1247 120 TYR CA C 57.44 0.094 1 - 1248 120 TYR CB C 38.16 0.066 1 - 1249 120 TYR N N 117.91 0.039 1 - 1250 121 VAL H H 8.88 0.004 1 - 1251 121 VAL HA H 4.54 0.017 1 - 1252 121 VAL HB H 2.12 0.014 1 - 1253 121 VAL HG1 H 0.76 0.014 2 - 1254 121 VAL HG2 H 1.12 0.020 2 - 1255 121 VAL C C 175.46 0.065 1 - 1256 121 VAL CA C 62.37 0.056 1 - 1257 121 VAL CB C 33.44 0.048 1 - 1258 121 VAL CG1 C 22.79 0.040 2 - 1259 121 VAL CG2 C 22.06 0.088 2 - 1260 121 VAL N N 124.23 0.014 1 - 1261 122 TRP H H 8.58 0.006 1 - 1262 122 TRP HA H 5.88 0.022 1 - 1263 122 TRP HB2 H 2.96 0.023 2 - 1264 122 TRP HB3 H 3.07 0.017 . - 1265 122 TRP HD1 H 7.01 0.000 1 - 1266 122 TRP C C 176.72 0.023 1 - 1267 122 TRP CA C 55.54 0.061 1 - 1268 122 TRP CB C 34.66 0.050 1 - 1269 122 TRP N N 128.27 0.054 1 - 1270 123 LEU H H 9.69 0.006 1 - 1271 123 LEU HA H 5.10 0.014 1 - 1272 123 LEU HB2 H 1.34 0.015 2 - 1273 123 LEU HB3 H 1.75 0.017 . - 1274 123 LEU HG H 1.87 0.004 1 - 1275 123 LEU HD1 H 1.23 0.010 2 - 1276 123 LEU HD2 H 1.14 0.019 2 - 1277 123 LEU C C 174.42 0.009 1 - 1278 123 LEU CA C 54.46 0.056 1 - 1279 123 LEU CB C 48.95 0.066 1 - 1280 123 LEU CG C 27.22 0.101 1 - 1281 123 LEU CD1 C 27.79 0.038 2 - 1282 123 LEU CD2 C 25.02 0.055 2 - 1283 123 LEU N N 122.01 0.037 1 - 1284 124 VAL H H 8.16 0.016 1 - 1285 124 VAL HA H 5.26 0.019 1 - 1286 124 VAL HB H 0.89 0.018 1 - 1287 124 VAL HG1 H 0.25 0.011 2 - 1288 124 VAL HG2 H 0.08 0.013 2 - 1289 124 VAL C C 175.25 0.022 1 - 1290 124 VAL CA C 59.93 0.059 1 - 1291 124 VAL CB C 34.34 0.063 1 - 1292 124 VAL CG1 C 22.76 0.039 2 - 1293 124 VAL CG2 C 22.00 0.048 2 - 1294 124 VAL N N 118.75 0.026 1 - 1295 125 TYR H H 9.61 0.005 1 - 1296 125 TYR HA H 4.80 0.018 1 - 1297 125 TYR HB2 H 2.75 0.006 2 - 1298 125 TYR HB3 H 3.08 0.019 . - 1299 125 TYR C C 175.70 0.014 1 - 1300 125 TYR CA C 57.07 0.040 1 - 1301 125 TYR CB C 42.92 0.034 1 - 1302 125 TYR N N 125.29 0.025 1 - 1303 126 GLU H H 9.04 0.004 1 - 1304 126 GLU HA H 4.54 0.021 1 - 1305 126 GLU HB2 H 2.12 0.019 . - 1306 126 GLU HB3 H 2.12 0.019 . - 1307 126 GLU HG2 H 2.21 0.030 . - 1308 126 GLU HG3 H 2.21 0.030 . - 1309 126 GLU C C 175.16 0.023 1 - 1310 126 GLU CA C 56.43 0.074 1 - 1311 126 GLU CB C 31.99 0.077 1 - 1312 126 GLU CG C 36.16 0.094 1 - 1313 126 GLU N N 124.26 0.027 1 - 1314 127 GLN H H 8.56 0.003 1 - 1315 127 GLN HA H 4.59 0.019 1 - 1316 127 GLN HB2 H 1.71 0.016 2 - 1317 127 GLN HB3 H 2.34 0.029 . - 1318 127 GLN HG2 H 2.26 0.009 . - 1319 127 GLN HG3 H 2.26 0.009 . - 1320 127 GLN HE21 H 7.21 0.010 2 - 1321 127 GLN HE22 H 7.54 0.000 2 - 1322 127 GLN C C 176.60 0.030 1 - 1323 127 GLN CA C 54.38 0.084 1 - 1324 127 GLN CB C 30.59 0.110 1 - 1325 127 GLN CG C 34.54 0.033 1 - 1326 127 GLN N N 122.90 0.018 1 - 1327 128 ASP H H 8.91 0.006 1 - 1328 128 ASP HA H 4.75 0.012 1 - 1329 128 ASP HB2 H 2.59 0.027 2 - 1330 128 ASP HB3 H 2.78 0.018 . - 1331 128 ASP C C 175.25 0.008 1 - 1332 128 ASP CA C 54.75 0.093 1 - 1333 128 ASP CB C 41.86 0.113 1 - 1334 128 ASP N N 120.53 0.031 1 - 1335 129 ARG H H 7.85 0.003 1 - 1336 129 ARG HA H 4.84 0.012 1 - 1337 129 ARG HB2 H 1.78 0.010 2 - 1338 129 ARG HB3 H 1.98 0.020 . - 1339 129 ARG HG2 H 1.40 0.004 2 - 1340 129 ARG HG3 H 1.53 0.015 . - 1341 129 ARG HD2 H 3.12 0.000 2 - 1342 129 ARG HD3 H 3.21 0.012 . - 1343 129 ARG C C 173.00 0.000 1 - 1344 129 ARG CA C 53.70 0.083 1 - 1345 129 ARG CB C 29.46 0.075 1 - 1346 129 ARG CG C 24.96 0.054 1 - 1347 129 ARG CD C 43.21 0.022 1 - 1348 129 ARG N N 116.76 0.040 1 - 1349 130 PRO HA H 4.04 0.013 1 - 1350 130 PRO HB2 H 1.71 0.023 2 - 1351 130 PRO HB3 H 2.13 0.015 . - 1352 130 PRO HG2 H 1.83 0.012 2 - 1353 130 PRO HG3 H 2.04 0.019 . - 1354 130 PRO HD2 H 3.56 0.018 2 - 1355 130 PRO HD3 H 3.71 0.020 . - 1356 130 PRO C C 176.30 0.005 1 - 1357 130 PRO CA C 63.14 0.052 1 - 1358 130 PRO CB C 31.54 0.059 1 - 1359 130 PRO CG C 27.81 0.054 1 - 1360 130 PRO CD C 50.61 0.061 1 - 1361 131 LEU H H 9.53 0.003 1 - 1362 131 LEU HA H 4.48 0.018 1 - 1363 131 LEU HB2 H 1.14 0.017 2 - 1364 131 LEU HB3 H 1.42 0.011 . - 1365 131 LEU HG H 1.72 0.011 1 - 1366 131 LEU HD1 H 0.84 0.012 2 - 1367 131 LEU HD2 H 0.52 0.019 2 - 1368 131 LEU C C 177.54 0.054 1 - 1369 131 LEU CA C 54.05 0.075 1 - 1370 131 LEU CB C 44.43 0.060 1 - 1371 131 LEU CG C 27.08 0.053 1 - 1372 131 LEU CD1 C 22.90 0.028 2 - 1373 131 LEU CD2 C 24.68 0.048 2 - 1374 131 LEU N N 124.82 0.013 1 - 1375 132 LYS H H 8.54 0.009 1 - 1376 132 LYS HA H 4.49 0.013 1 - 1377 132 LYS HB2 H 1.62 0.014 2 - 1378 132 LYS HB3 H 1.82 0.012 . - 1379 132 LYS HG2 H 1.27 0.022 2 - 1380 132 LYS HG3 H 1.33 0.014 . - 1381 132 LYS HD2 H 1.67 0.022 . - 1382 132 LYS HD3 H 1.67 0.022 . - 1383 132 LYS HE2 H 2.96 0.014 . - 1384 132 LYS HE3 H 2.96 0.014 . - 1385 132 LYS C C 175.57 0.051 1 - 1386 132 LYS CA C 55.43 0.077 1 - 1387 132 LYS CB C 32.57 0.036 1 - 1388 132 LYS CG C 24.75 0.065 1 - 1389 132 LYS CD C 29.20 0.036 1 - 1390 132 LYS CE C 42.03 0.001 1 - 1391 132 LYS N N 125.92 0.054 1 - 1392 133 CYS H H 8.74 0.005 1 - 1393 133 CYS HA H 4.86 0.016 1 - 1394 133 CYS HB2 H 2.40 0.017 2 - 1395 133 CYS HB3 H 3.80 0.018 . - 1396 133 CYS C C 176.23 0.030 1 - 1397 133 CYS CA C 59.19 0.112 1 - 1398 133 CYS CB C 29.67 0.060 1 - 1399 133 CYS N N 125.18 0.029 1 - 1400 134 ASP H H 8.20 0.004 1 - 1401 134 ASP HA H 4.64 0.018 1 - 1402 134 ASP HB2 H 2.56 0.019 2 - 1403 134 ASP HB3 H 2.91 0.020 . - 1404 134 ASP C C 175.71 0.067 1 - 1405 134 ASP CA C 53.08 0.051 1 - 1406 134 ASP CB C 40.18 0.065 1 - 1407 134 ASP N N 121.77 0.025 1 - 1408 135 GLU H H 8.77 0.007 1 - 1409 135 GLU HA H 4.13 0.012 1 - 1410 135 GLU HB2 H 2.04 0.015 . - 1411 135 GLU HB3 H 2.04 0.015 . - 1412 135 GLU HG2 H 2.56 0.015 2 - 1413 135 GLU HG3 H 2.73 0.020 . - 1414 135 GLU C C 173.02 0.000 1 - 1415 135 GLU CA C 57.46 0.032 1 - 1416 135 GLU CB C 28.61 0.070 1 - 1417 135 GLU CG C 39.28 0.046 1 - 1418 135 GLU N N 126.08 0.025 1 - 1419 136 PRO HA H 4.30 0.013 1 - 1420 136 PRO HB2 H 1.60 0.012 2 - 1421 136 PRO HB3 H 2.02 0.014 . - 1422 136 PRO HG2 H 1.65 0.013 2 - 1423 136 PRO HG3 H 1.79 0.013 . - 1424 136 PRO HD2 H 3.51 0.021 2 - 1425 136 PRO HD3 H 3.62 0.015 . - 1426 136 PRO C C 174.46 0.017 1 - 1427 136 PRO CA C 61.91 0.098 1 - 1428 136 PRO CB C 31.81 0.052 1 - 1429 136 PRO CG C 26.73 0.066 1 - 1430 136 PRO CD C 49.83 0.076 1 - 1431 137 ILE H H 7.94 0.008 1 - 1432 137 ILE HA H 4.83 0.014 1 - 1433 137 ILE HB H 1.91 0.014 1 - 1434 137 ILE HG12 H 1.48 0.012 . - 1435 137 ILE HG13 H 1.48 0.012 . - 1436 137 ILE HG2 H 0.87 0.013 1 - 1437 137 ILE HD1 H 0.84 0.018 1 - 1438 137 ILE C C 177.79 0.050 1 - 1439 137 ILE CA C 59.08 0.066 1 - 1440 137 ILE CB C 35.98 0.077 1 - 1441 137 ILE CG1 C 27.29 0.042 1 - 1442 137 ILE CG2 C 17.76 0.040 1 - 1443 137 ILE CD1 C 11.21 0.042 1 - 1444 137 ILE N N 119.20 0.007 1 - 1445 138 LEU H H 9.42 0.004 1 - 1446 138 LEU HA H 4.84 0.014 1 - 1447 138 LEU HB2 H 1.74 0.006 2 - 1448 138 LEU HB3 H 1.83 0.000 . - 1449 138 LEU HG H 1.79 0.014 1 - 1450 138 LEU HD1 H 0.82 0.019 2 - 1451 138 LEU HD2 H 0.73 0.015 2 - 1452 138 LEU C C 177.90 0.047 1 - 1453 138 LEU CA C 53.64 0.059 1 - 1454 138 LEU CB C 42.06 0.055 1 - 1455 138 LEU CG C 26.43 0.109 1 - 1456 138 LEU CD1 C 25.81 0.087 2 - 1457 138 LEU CD2 C 22.25 0.039 2 - 1458 138 LEU N N 129.61 0.033 1 - 1459 139 SER H H 8.83 0.003 1 - 1460 139 SER HA H 4.78 0.016 1 - 1461 139 SER HB2 H 4.01 0.014 2 - 1462 139 SER HB3 H 4.23 0.017 . - 1463 139 SER C C 174.53 0.011 1 - 1464 139 SER CA C 57.03 0.078 1 - 1465 139 SER CB C 65.11 0.094 1 - 1466 139 SER N N 122.48 0.028 1 - 1467 140 ASN H H 8.62 0.004 1 - 1468 140 ASN HA H 4.48 0.019 1 - 1469 140 ASN HB2 H 2.15 0.014 2 - 1470 140 ASN HB3 H 3.19 0.015 . - 1471 140 ASN HD21 H 7.72 0.004 2 - 1472 140 ASN HD22 H 6.79 0.004 . - 1473 140 ASN C C 174.53 0.012 1 - 1474 140 ASN CA C 51.01 0.078 1 - 1475 140 ASN CB C 37.68 0.041 1 - 1476 140 ASN N N 116.65 0.030 1 - 1477 140 ASN ND2 N 108.72 0.041 . - 1478 141 ARG H H 7.97 0.004 1 - 1479 141 ARG HA H 4.71 0.017 1 - 1480 141 ARG HB2 H 1.54 0.013 2 - 1481 141 ARG HB3 H 2.26 0.016 . - 1482 141 ARG HG2 H 1.53 0.011 2 - 1483 141 ARG HG3 H 1.77 0.013 . - 1484 141 ARG HD2 H 3.23 0.012 . - 1485 141 ARG HD3 H 3.23 0.012 . - 1486 141 ARG C C 174.42 0.034 1 - 1487 141 ARG CA C 54.70 0.089 1 - 1488 141 ARG CB C 30.37 0.046 1 - 1489 141 ARG CG C 27.23 0.039 1 - 1490 141 ARG CD C 43.15 0.038 1 - 1491 141 ARG N N 114.97 0.013 1 - 1492 142 SER H H 6.95 0.003 1 - 1493 142 SER HA H 4.93 0.013 1 - 1494 142 SER HB2 H 3.48 0.012 2 - 1495 142 SER HB3 H 3.90 0.013 . - 1496 142 SER C C 175.36 0.023 1 - 1497 142 SER CA C 56.70 0.056 1 - 1498 142 SER CB C 65.12 0.085 1 - 1499 142 SER N N 109.63 0.012 1 - 1500 143 GLY H H 8.90 0.006 1 - 1501 143 GLY HA2 H 3.95 0.017 2 - 1502 143 GLY HA3 H 4.36 0.014 . - 1503 143 GLY C C 174.40 0.020 1 - 1504 143 GLY CA C 44.87 0.046 1 - 1505 143 GLY N N 114.88 0.027 1 - 1506 144 ASP H H 8.31 0.004 1 - 1507 144 ASP HA H 4.20 0.016 1 - 1508 144 ASP HB2 H 2.17 0.018 2 - 1509 144 ASP HB3 H 2.50 0.017 . - 1510 144 ASP C C 176.63 0.032 1 - 1511 144 ASP CA C 55.62 0.064 1 - 1512 144 ASP CB C 40.56 0.068 1 - 1513 144 ASP N N 122.04 0.036 1 - 1514 145 HIS H H 8.77 0.005 1 - 1515 145 HIS HA H 4.28 0.016 1 - 1516 145 HIS HB2 H 3.57 0.014 2 - 1517 145 HIS HB3 H 3.48 0.016 2 - 1518 145 HIS HD1 H 7.26 0.006 1 - 1519 145 HIS C C 174.70 0.029 1 - 1520 145 HIS CA C 56.87 0.068 1 - 1521 145 HIS CB C 26.64 0.051 1 - 1522 145 HIS N N 112.88 0.012 1 - 1523 146 ARG H H 7.17 0.003 1 - 1524 146 ARG HA H 3.69 0.012 1 - 1525 146 ARG HB2 H -0.86 0.010 2 - 1526 146 ARG HB3 H 0.53 0.018 . - 1527 146 ARG HG2 H 0.73 0.021 2 - 1528 146 ARG HG3 H 0.88 0.011 . - 1529 146 ARG HD2 H 1.74 0.010 2 - 1530 146 ARG HD3 H 2.13 0.016 . - 1531 146 ARG C C 179.04 0.062 1 - 1532 146 ARG CA C 56.50 0.075 1 - 1533 146 ARG CB C 30.17 0.053 1 - 1534 146 ARG CG C 26.37 0.049 1 - 1535 146 ARG CD C 42.65 0.050 1 - 1536 146 ARG N N 117.86 0.015 1 - 1537 147 GLY H H 8.29 0.003 1 - 1538 147 GLY HA2 H 3.83 0.021 2 - 1539 147 GLY HA3 H 4.84 0.014 . - 1540 147 GLY C C 173.85 0.017 1 - 1541 147 GLY CA C 44.37 0.080 1 - 1542 147 GLY N N 107.55 0.034 1 - 1543 148 LYS H H 8.16 0.003 1 - 1544 148 LYS HA H 4.04 0.011 1 - 1545 148 LYS HB2 H 2.01 0.039 . - 1546 148 LYS HB3 H 2.01 0.039 . - 1547 148 LYS HG2 H 1.44 0.032 2 - 1548 148 LYS HG3 H 1.55 0.025 . - 1549 148 LYS HD2 H 1.83 0.012 . - 1550 148 LYS HD3 H 1.83 0.012 . - 1551 148 LYS HE2 H 3.11 0.013 . - 1552 148 LYS HE3 H 3.11 0.013 . - 1553 148 LYS HZ H 6.92 0.006 . - 1554 148 LYS C C 175.98 0.038 1 - 1555 148 LYS CA C 57.53 0.024 1 - 1556 148 LYS CB C 28.86 0.096 1 - 1557 148 LYS CG C 25.80 0.051 1 - 1558 148 LYS CD C 31.74 0.033 1 - 1559 148 LYS CE C 42.25 0.045 1 - 1560 148 LYS N N 114.55 0.029 1 - 1561 149 PHE H H 9.81 0.003 1 - 1562 149 PHE HA H 4.36 0.013 1 - 1563 149 PHE HB2 H 2.74 0.010 2 - 1564 149 PHE HB3 H 3.02 0.014 . - 1565 149 PHE HD1 H 7.08 0.000 . - 1566 149 PHE HD2 H 7.08 0.000 . - 1567 149 PHE C C 174.52 0.013 1 - 1568 149 PHE CA C 57.35 0.048 1 - 1569 149 PHE CB C 41.25 0.053 1 - 1570 149 PHE N N 123.44 0.023 1 - 1571 150 LYS H H 7.29 0.005 1 - 1572 150 LYS HA H 4.66 0.014 1 - 1573 150 LYS HB2 H 1.62 0.013 . - 1574 150 LYS HB3 H 1.62 0.013 . - 1575 150 LYS HG2 H 1.43 0.020 . - 1576 150 LYS HG3 H 1.43 0.020 . - 1577 150 LYS HD2 H 1.75 0.023 2 - 1578 150 LYS HD3 H 1.80 0.020 . - 1579 150 LYS HE2 H 3.03 0.016 . - 1580 150 LYS HE3 H 3.03 0.016 . - 1581 150 LYS HZ H 7.03 0.000 . - 1582 150 LYS C C 176.64 0.025 1 - 1583 150 LYS CA C 53.76 0.067 1 - 1584 150 LYS CB C 34.39 0.043 1 - 1585 150 LYS CG C 24.84 0.016 1 - 1586 150 LYS CD C 28.75 0.034 1 - 1587 150 LYS CE C 42.37 0.106 1 - 1588 150 LYS N N 124.18 0.021 1 - 1589 151 VAL H H 10.07 0.004 1 - 1590 151 VAL HA H 3.83 0.019 1 - 1591 151 VAL HB H 2.44 0.011 1 - 1592 151 VAL HG1 H 1.48 0.013 2 - 1593 151 VAL HG2 H 1.33 0.011 2 - 1594 151 VAL C C 175.71 0.024 1 - 1595 151 VAL CA C 65.96 0.064 1 - 1596 151 VAL CB C 31.15 0.064 1 - 1597 151 VAL CG1 C 24.77 0.054 2 - 1598 151 VAL CG2 C 21.74 0.024 2 - 1599 151 VAL N N 131.72 0.056 1 - 1600 152 ALA H H 9.74 0.006 1 - 1601 152 ALA HA H 4.20 0.014 1 - 1602 152 ALA HB H 1.48 0.015 1 - 1603 152 ALA C C 180.34 0.066 1 - 1604 152 ALA CA C 55.03 0.054 1 - 1605 152 ALA CB C 18.45 0.044 1 - 1606 152 ALA N N 124.41 0.024 1 - 1607 153 SER H H 6.76 0.012 1 - 1608 153 SER HA H 4.19 0.013 1 - 1609 153 SER HB2 H 3.86 0.017 . - 1610 153 SER HB3 H 3.86 0.017 . - 1611 153 SER C C 176.66 0.049 1 - 1612 153 SER CA C 61.15 0.072 1 - 1613 153 SER CB C 62.42 0.082 1 - 1614 153 SER N N 111.00 0.088 1 - 1615 154 PHE H H 8.09 0.009 1 - 1616 154 PHE HA H 3.94 0.012 1 - 1617 154 PHE HB2 H 2.90 0.021 . - 1618 154 PHE HB3 H 2.90 0.021 . - 1619 154 PHE C C 176.24 0.037 1 - 1620 154 PHE CA C 61.91 0.058 1 - 1621 154 PHE CB C 39.49 0.051 1 - 1622 154 PHE N N 125.89 0.027 1 - 1623 155 ARG H H 9.03 0.004 1 - 1624 155 ARG HA H 3.67 0.010 1 - 1625 155 ARG HB2 H 1.09 0.015 2 - 1626 155 ARG HB3 H 1.19 0.011 . - 1627 155 ARG HG2 H 2.28 0.018 . - 1628 155 ARG HG3 H 2.28 0.018 . - 1629 155 ARG HD2 H 2.72 0.024 2 - 1630 155 ARG HD3 H 2.98 0.000 . - 1631 155 ARG C C 178.51 0.032 1 - 1632 155 ARG CA C 58.60 0.031 1 - 1633 155 ARG CB C 26.96 0.078 1 - 1634 155 ARG CG C 24.78 0.008 1 - 1635 155 ARG CD C 44.90 0.035 1 - 1636 155 ARG N N 118.09 0.026 1 - 1637 156 LYS H H 7.55 0.007 1 - 1638 156 LYS HA H 4.05 0.017 1 - 1639 156 LYS HB2 H 1.79 0.012 . - 1640 156 LYS HB3 H 1.79 0.012 . - 1641 156 LYS HG2 H 1.63 0.020 2 - 1642 156 LYS HG3 H 1.37 0.019 . - 1643 156 LYS HD2 H 1.57 0.022 . - 1644 156 LYS HD3 H 1.57 0.022 . - 1645 156 LYS HE2 H 2.77 0.015 2 - 1646 156 LYS HE3 H 2.85 0.009 . - 1647 156 LYS C C 180.42 0.077 1 - 1648 156 LYS CA C 60.36 0.034 1 - 1649 156 LYS CB C 32.56 0.074 1 - 1650 156 LYS CG C 27.35 0.025 1 - 1651 156 LYS CD C 29.46 0.018 1 - 1652 156 LYS CE C 42.11 0.032 1 - 1653 156 LYS N N 120.79 0.041 1 - 1654 157 LYS H H 7.96 0.005 1 - 1655 157 LYS HA H 3.71 0.013 1 - 1656 157 LYS HB2 H 1.62 0.019 2 - 1657 157 LYS HB3 H 1.84 0.019 . - 1658 157 LYS HG2 H -0.29 0.012 2 - 1659 157 LYS HG3 H 0.88 0.016 . - 1660 157 LYS HD2 H 1.17 0.006 2 - 1661 157 LYS HD3 H 1.46 0.013 . - 1662 157 LYS HE2 H 2.60 0.002 2 - 1663 157 LYS HE3 H 2.65 0.005 . - 1664 157 LYS HZ H 6.76 0.000 1 - 1665 157 LYS C C 177.62 0.050 1 - 1666 157 LYS CA C 59.24 0.044 1 - 1667 157 LYS CB C 31.58 0.068 1 - 1668 157 LYS CG C 24.35 0.040 1 - 1669 157 LYS CD C 30.63 0.038 1 - 1670 157 LYS CE C 41.58 0.063 1 - 1671 157 LYS N N 125.86 0.019 1 - 1672 158 TYR H H 6.48 0.002 1 - 1673 158 TYR HA H 4.31 0.013 1 - 1674 158 TYR HB2 H 1.86 0.022 2 - 1675 158 TYR HB3 H 3.40 0.013 . - 1676 158 TYR C C 173.05 0.003 1 - 1677 158 TYR CA C 59.23 0.063 1 - 1678 158 TYR CB C 37.76 0.062 1 - 1679 158 TYR N N 114.62 0.013 1 - 1680 159 GLU H H 7.73 0.006 1 - 1681 159 GLU HA H 3.78 0.019 1 - 1682 159 GLU HB2 H 2.20 0.016 . - 1683 159 GLU HB3 H 2.20 0.016 . - 1684 159 GLU HG2 H 1.64 0.000 . - 1685 159 GLU HG3 H 1.64 0.000 . - 1686 159 GLU C C 175.30 0.036 1 - 1687 159 GLU CA C 57.02 0.071 1 - 1688 159 GLU CB C 26.31 0.051 1 - 1689 159 GLU CG C 34.87 0.000 1 - 1690 159 GLU N N 112.99 0.026 1 - 1691 160 LEU H H 8.41 0.003 1 - 1692 160 LEU HA H 4.64 0.016 1 - 1693 160 LEU HB2 H 1.44 0.009 2 - 1694 160 LEU HB3 H 1.67 0.017 . - 1695 160 LEU HG H 1.64 0.003 1 - 1696 160 LEU HD1 H 0.98 0.011 2 - 1697 160 LEU HD2 H 0.71 0.012 2 - 1698 160 LEU C C 178.47 0.054 1 - 1699 160 LEU CA C 53.85 0.067 1 - 1700 160 LEU CB C 41.17 0.054 1 - 1701 160 LEU CG C 26.82 0.071 1 - 1702 160 LEU CD1 C 23.35 0.076 2 - 1703 160 LEU CD2 C 23.64 0.034 2 - 1704 160 LEU N N 118.52 0.025 1 - 1705 161 ARG H H 9.07 0.005 1 - 1706 161 ARG HA H 4.16 0.014 1 - 1707 161 ARG HB2 H 1.88 0.016 2 - 1708 161 ARG HB3 H 2.14 0.013 . - 1709 161 ARG HG2 H 1.65 0.015 2 - 1710 161 ARG HG3 H 1.83 0.010 . - 1711 161 ARG HD2 H 3.19 0.018 2 - 1712 161 ARG HD3 H 3.35 0.016 . - 1713 161 ARG C C 173.29 0.013 1 - 1714 161 ARG CA C 55.68 0.070 1 - 1715 161 ARG CB C 31.10 0.068 1 - 1716 161 ARG CG C 28.71 0.072 1 - 1717 161 ARG CD C 43.14 0.048 1 - 1718 161 ARG N N 124.07 0.036 1 - 1719 162 ALA H H 7.57 0.003 1 - 1720 162 ALA HA H 4.14 0.013 1 - 1721 162 ALA HB H 1.26 0.011 1 - 1722 162 ALA C C 175.26 0.000 1 - 1723 162 ALA CA C 51.55 0.052 1 - 1724 162 ALA CB C 16.88 0.042 1 - 1725 162 ALA N N 117.90 0.009 1 - 1726 163 PRO HA H 3.88 0.012 1 - 1727 163 PRO HB2 H 1.24 0.017 2 - 1728 163 PRO HB3 H 1.44 0.012 . - 1729 163 PRO HG2 H 1.80 0.024 2 - 1730 163 PRO HG3 H 1.89 0.010 . - 1731 163 PRO HD2 H 3.25 0.014 2 - 1732 163 PRO HD3 H 3.67 0.016 . - 1733 163 PRO C C 177.65 0.056 1 - 1734 163 PRO CA C 64.38 0.054 1 - 1735 163 PRO CB C 31.01 0.055 1 - 1736 163 PRO CG C 28.09 0.056 1 - 1737 163 PRO CD C 50.20 0.098 1 - 1738 164 VAL H H 8.45 0.006 1 - 1739 164 VAL HA H 4.22 0.016 1 - 1740 164 VAL HB H 2.34 0.012 1 - 1741 164 VAL HG1 H 1.06 0.011 2 - 1742 164 VAL HG2 H 0.95 0.022 2 - 1743 164 VAL C C 175.13 0.028 1 - 1744 164 VAL CA C 62.72 0.069 1 - 1745 164 VAL CB C 32.33 0.073 1 - 1746 164 VAL CG1 C 21.84 0.042 2 - 1747 164 VAL CG2 C 21.66 0.081 2 - 1748 164 VAL N N 121.17 0.029 1 - 1749 165 ALA H H 7.39 0.004 1 - 1750 165 ALA HA H 5.76 0.020 1 - 1751 165 ALA HB H 0.43 0.015 1 - 1752 165 ALA C C 175.75 0.015 1 - 1753 165 ALA CA C 50.10 0.070 1 - 1754 165 ALA CB C 21.86 0.058 1 - 1755 165 ALA N N 119.46 0.024 1 - 1756 166 GLY H H 7.41 0.013 1 - 1757 166 GLY HA2 H 4.21 0.020 2 - 1758 166 GLY HA3 H 4.61 0.017 . - 1759 166 GLY C C 172.45 0.022 1 - 1760 166 GLY CA C 47.10 0.034 1 - 1761 166 GLY N N 104.17 0.014 1 - 1762 167 THR H H 9.76 0.007 1 - 1763 167 THR HA H 4.79 0.014 1 - 1764 167 THR HB H 4.89 0.014 1 - 1765 167 THR HG2 H 1.36 0.018 1 - 1766 167 THR C C 171.75 0.011 1 - 1767 167 THR CA C 61.30 0.051 1 - 1768 167 THR CB C 67.67 0.108 1 - 1769 167 THR CG2 C 20.83 0.033 1 - 1770 167 THR N N 113.39 0.049 1 - 1771 168 CYS H H 8.94 0.011 1 - 1772 168 CYS HA H 5.99 0.027 1 - 1773 168 CYS HB2 H 2.13 0.016 2 - 1774 168 CYS HB3 H 2.99 0.016 . - 1775 168 CYS C C 173.99 0.018 1 - 1776 168 CYS CA C 56.16 0.043 1 - 1777 168 CYS CB C 31.08 0.055 1 - 1778 168 CYS N N 121.56 0.024 1 - 1779 169 TYR H H 9.24 0.008 1 - 1780 169 TYR HA H 5.66 0.014 1 - 1781 169 TYR HB2 H 3.03 0.016 2 - 1782 169 TYR HB3 H 3.86 0.018 . - 1783 169 TYR C C 172.61 0.014 1 - 1784 169 TYR CA C 55.78 0.075 1 - 1785 169 TYR CB C 41.91 0.042 1 - 1786 169 TYR N N 127.10 0.016 1 - 1787 170 GLN H H 9.36 0.013 1 - 1788 170 GLN HA H 5.97 0.018 1 - 1789 170 GLN HB2 H 1.71 0.039 2 - 1790 170 GLN HB3 H 2.11 0.015 . - 1791 170 GLN HG2 H 1.77 0.010 . - 1792 170 GLN HG3 H 1.77 0.010 . - 1793 170 GLN HE21 H 6.79 0.001 2 - 1794 170 GLN C C 174.79 0.012 1 - 1795 170 GLN CA C 53.69 0.080 1 - 1796 170 GLN CB C 36.70 0.094 1 - 1797 170 GLN CG C 43.84 0.000 1 - 1798 170 GLN N N 119.97 0.039 1 - 1799 171 ALA H H 8.46 0.012 1 - 1800 171 ALA HA H 5.22 0.016 1 - 1801 171 ALA HB H 1.30 0.012 1 - 1802 171 ALA C C 175.55 0.016 1 - 1803 171 ALA CA C 52.58 0.043 1 - 1804 171 ALA CB C 22.52 0.062 1 - 1805 171 ALA N N 118.27 0.025 1 - 1806 172 GLU H H 8.98 0.012 1 - 1807 172 GLU HA H 4.98 0.013 1 - 1808 172 GLU HB2 H 1.74 0.022 . - 1809 172 GLU HB3 H 1.74 0.022 . - 1810 172 GLU HG2 H 2.23 0.025 . - 1811 172 GLU HG3 H 2.23 0.025 . - 1812 172 GLU C C 174.24 0.004 1 - 1813 172 GLU CA C 53.33 0.088 1 - 1814 172 GLU CB C 33.32 0.037 1 - 1815 172 GLU CG C 34.26 0.036 1 - 1816 172 GLU N N 119.59 0.025 1 - 1817 173 TRP H H 8.24 0.006 1 - 1818 173 TRP HA H 3.73 0.013 1 - 1819 173 TRP HB2 H 3.19 0.020 . - 1820 173 TRP HB3 H 3.19 0.020 . - 1821 173 TRP HD1 H 7.75 0.001 1 - 1822 173 TRP C C 176.67 0.032 1 - 1823 173 TRP CA C 61.96 0.093 1 - 1824 173 TRP CB C 30.39 0.083 1 - 1825 173 TRP N N 118.36 0.023 1 - 1826 174 ASP H H 6.44 0.003 1 - 1827 174 ASP HA H 4.00 0.031 1 - 1828 174 ASP HB2 H 2.99 0.021 . - 1829 174 ASP HB3 H 2.99 0.021 . - 1830 174 ASP C C 174.41 0.037 1 - 1831 174 ASP CA C 52.97 0.060 1 - 1832 174 ASP CB C 42.19 0.070 1 - 1833 174 ASP N N 124.57 0.033 1 - 1834 175 ASP H H 7.46 0.004 1 - 1835 175 ASP HA H 3.50 0.020 1 - 1836 175 ASP HB2 H 2.51 0.024 2 - 1837 175 ASP HB3 H 2.65 0.022 . - 1838 175 ASP C C 177.26 0.019 1 - 1839 175 ASP CA C 55.71 0.043 1 - 1840 175 ASP CB C 40.11 0.063 1 - 1841 175 ASP N N 110.73 0.015 1 - 1842 176 TYR H H 8.29 0.006 1 - 1843 176 TYR HA H 4.27 0.021 1 - 1844 176 TYR HB2 H 2.82 0.017 2 - 1845 176 TYR HB3 H 3.14 0.014 . - 1846 176 TYR C C 176.85 0.056 1 - 1847 176 TYR CA C 59.51 0.081 1 - 1848 176 TYR CB C 39.23 0.065 1 - 1849 176 TYR N N 121.88 0.037 1 - 1850 177 VAL H H 7.35 0.003 1 - 1851 177 VAL HA H 3.00 0.011 1 - 1852 177 VAL HB H 1.85 0.014 1 - 1853 177 VAL HG1 H 0.56 0.009 2 - 1854 177 VAL HG2 H 0.96 0.012 2 - 1855 177 VAL C C 174.09 0.000 1 - 1856 177 VAL CA C 68.85 0.061 1 - 1857 177 VAL CB C 28.32 0.073 1 - 1858 177 VAL CG1 C 21.68 0.026 2 - 1859 177 VAL CG2 C 25.37 0.041 2 - 1860 177 VAL N N 119.30 0.055 1 - 1861 178 PRO HA H 4.21 0.037 1 - 1862 178 PRO HB2 H 1.71 0.019 2 - 1863 178 PRO HB3 H 2.44 0.013 . - 1864 178 PRO HG2 H 2.28 0.018 . - 1865 178 PRO HG3 H 2.28 0.018 . - 1866 178 PRO HD2 H 3.34 0.014 2 - 1867 178 PRO HD3 H 3.52 0.016 . - 1868 178 PRO C C 180.06 0.000 1 - 1869 178 PRO CA C 66.30 0.042 1 - 1870 178 PRO CB C 31.63 0.073 1 - 1871 178 PRO CG C 28.91 0.061 1 - 1872 178 PRO CD C 49.14 0.041 1 - 1873 179 LYS H H 7.09 0.004 1 - 1874 179 LYS HA H 3.98 0.021 1 - 1875 179 LYS HB2 H 1.69 0.021 . - 1876 179 LYS HB3 H 1.69 0.021 . - 1877 179 LYS HG2 H 1.39 0.024 . - 1878 179 LYS HG3 H 1.39 0.024 . - 1879 179 LYS HD2 H 1.68 0.022 . - 1880 179 LYS HD3 H 1.68 0.022 . - 1881 179 LYS HE2 H 2.96 0.027 . - 1882 179 LYS HE3 H 2.96 0.027 . - 1883 179 LYS C C 179.72 0.041 1 - 1884 179 LYS CA C 57.93 0.122 1 - 1885 179 LYS CB C 30.74 0.078 1 - 1886 179 LYS CG C 24.95 0.049 1 - 1887 179 LYS CD C 28.60 0.025 1 - 1888 179 LYS CE C 41.99 0.084 1 - 1889 179 LYS N N 116.66 0.012 1 - 1890 180 LEU H H 7.19 0.008 1 - 1891 180 LEU HA H 3.88 0.017 1 - 1892 180 LEU HB2 H 1.07 0.014 2 - 1893 180 LEU HB3 H 1.60 0.016 . - 1894 180 LEU HG H 1.21 0.015 1 - 1895 180 LEU HD1 H 0.81 0.012 2 - 1896 180 LEU HD2 H 0.44 0.021 2 - 1897 180 LEU C C 179.23 0.089 1 - 1898 180 LEU CA C 57.66 0.121 1 - 1899 180 LEU CB C 40.90 0.056 1 - 1900 180 LEU CG C 26.83 0.066 1 - 1901 180 LEU CD1 C 23.48 0.050 2 - 1902 180 LEU CD2 C 26.07 0.068 2 - 1903 180 LEU N N 124.67 0.017 1 - 1904 181 TYR H H 8.07 0.010 1 - 1905 181 TYR HA H 4.03 0.010 1 - 1906 181 TYR HB2 H 2.90 0.010 2 - 1907 181 TYR HB3 H 3.05 0.016 . - 1908 181 TYR HD1 H 7.07 0.000 3 - 1909 181 TYR HD2 H 7.13 0.000 3 - 1910 181 TYR C C 179.74 0.000 1 - 1911 181 TYR CA C 61.70 0.062 1 - 1912 181 TYR CB C 36.43 0.099 1 - 1913 181 TYR N N 116.86 0.030 1 - 1914 182 GLU H H 7.69 0.004 1 - 1915 182 GLU HA H 4.07 0.016 1 - 1916 182 GLU HB2 H 2.08 0.017 2 - 1917 182 GLU HB3 H 2.23 0.012 . - 1918 182 GLU HG2 H 2.49 0.012 . - 1919 182 GLU HG3 H 2.49 0.012 . - 1920 182 GLU C C 179.42 0.078 1 - 1921 182 GLU CA C 59.75 0.080 1 - 1922 182 GLU CB C 28.96 0.192 1 - 1923 182 GLU CG C 35.35 0.000 1 - 1924 182 GLU N N 121.04 0.034 1 - 1925 183 GLN H H 7.78 0.002 1 - 1926 183 GLN HA H 4.15 0.013 1 - 1927 183 GLN HB2 H 2.30 0.004 2 - 1928 183 GLN HB3 H 2.40 0.010 . - 1929 183 GLN HG2 H 2.38 0.015 . - 1930 183 GLN HG3 H 2.38 0.015 . - 1931 183 GLN HE21 H 7.72 0.006 2 - 1932 183 GLN HE22 H 7.44 0.007 2 - 1933 183 GLN C C 178.83 0.071 1 - 1934 183 GLN CA C 59.03 0.044 1 - 1935 183 GLN CB C 28.98 0.044 1 - 1936 183 GLN CG C 33.85 0.037 1 - 1937 183 GLN N N 122.88 0.012 1 - 1938 183 GLN NE2 N 112.70 0.060 1 - 1939 184 LEU H H 7.91 0.004 1 - 1940 184 LEU HA H 3.93 0.014 1 - 1941 184 LEU HB2 H 1.50 0.020 2 - 1942 184 LEU HB3 H 1.72 0.019 . - 1943 184 LEU HG H 1.72 0.013 1 - 1944 184 LEU HD1 H 0.66 0.011 2 - 1945 184 LEU HD2 H 0.65 0.013 2 - 1946 184 LEU C C 176.60 0.034 1 - 1947 184 LEU CA C 55.75 0.047 1 - 1948 184 LEU CB C 42.16 0.045 1 - 1949 184 LEU CG C 26.33 0.037 1 - 1950 184 LEU CD1 C 26.02 0.104 2 - 1951 184 LEU CD2 C 22.43 0.054 2 - 1952 184 LEU N N 117.08 0.065 1 - 1953 185 SER H H 7.56 0.003 1 - 1954 185 SER HA H 4.57 0.013 1 - 1955 185 SER HB2 H 4.05 0.013 . - 1956 185 SER HB3 H 4.05 0.013 . - 1957 185 SER C C 175.27 0.033 1 - 1958 185 SER CA C 58.79 0.082 1 - 1959 185 SER CB C 64.06 0.068 1 - 1960 185 SER N N 113.47 0.017 1 - 1961 186 GLY H H 7.96 0.010 1 - 1962 186 GLY HA2 H 3.98 0.013 2 - 1963 186 GLY HA3 H 4.15 0.014 . - 1964 186 GLY C C 173.96 0.007 1 - 1965 186 GLY CA C 46.12 0.051 1 - 1966 186 GLY N N 110.78 0.012 1 - 1967 187 LYS H H 7.67 0.008 1 - 1968 187 LYS HA H 4.19 0.013 1 - 1969 187 LYS HB2 H 1.61 0.015 2 - 1970 187 LYS HB3 H 1.84 0.012 . - 1971 187 LYS HG2 H 1.36 0.014 . - 1972 187 LYS HG3 H 1.36 0.014 . - 1973 187 LYS HD2 H 1.65 0.010 . - 1974 187 LYS HD3 H 1.65 0.010 . - 1975 187 LYS HE2 H 2.98 0.015 . - 1976 187 LYS HE3 H 2.98 0.015 . - 1977 187 LYS C C 181.08 0.000 1 - 1978 187 LYS CA C 57.32 0.056 1 - 1979 187 LYS CB C 33.74 0.052 1 - 1980 187 LYS CG C 25.11 0.011 1 - 1981 187 LYS CD C 28.96 0.076 1 - 1982 187 LYS CE C 42.14 0.021 1 - 1983 187 LYS N N 125.37 0.007 1 - - stop_ - -save_ - - -save_spectral_peak_list_1 - _Saveframe_category spectral_peak_list - - _Details . - - loop_ - _Software_label - - $CNS - - stop_ - - _Experiment_label . - _Number_of_spectral_dimensions . - _Sample_label $sample_1 - _Sample_conditions_label $sample_conditions_1 - _Text_data_format "NMR-STAR v3" - _Text_data -; ->>save_spectral_peak_list_1 ->> _Spectral_peak_list.Sf_category spectral_peak_list ->> _Spectral_peak_list.Sf_framecode spectral_peak_list_1 ->> _Spectral_peak_list.Entry_ID 17382 ->> _Spectral_peak_list.ID 1 ->> _Spectral_peak_list.Sample_ID 1 ->> _Spectral_peak_list.Sample_label $sample_1 ->> _Spectral_peak_list.Sample_condition_list_ID 1 ->> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 ->> _Spectral_peak_list.Experiment_ID . ->> _Spectral_peak_list.Experiment_name . ->> _Spectral_peak_list.Number_of_spectral_dimensions . ->> _Spectral_peak_list.Details . ->> _Spectral_peak_list.Text_data_format text ->> _Spectral_peak_list.Text_data ->>; ->> Assignment w1 w2 w3 Volume Data Height ->> ->> ?-?-? 8.983 4.762 120.045 3.77e+06 ga 225060 ->> ?-?-? 6.946 3.905 110.048 4.02e+07 ga 918990 ->> ?-?-? 6.600 2.198 111.012 2.60e+07 ga 241039 ->> ?-?-? 9.352 1.074 120.471 3.75e+06 ga 199288 ->> ?-?-? 8.092 3.888 114.243 1.20e+08 ga 1275224 ->> ?-?-? 8.397 1.000 125.945 4.57e+07 ga 978066 ->> M1HN-HA-N 8.543 4.844 125.482 1.05e+07 ga 361800 ->> M1HN-HB2-N 8.544 2.017 125.419 7.47e+07 ga 1238189 ->> V3HN-P2HA-V3N 8.317 4.524 121.954 9.50e+07 ga 3449766 ->> V3HN-P2HB1-V3N 8.317 2.339 122.025 2.56e+07 ga 327853 ->> V3HN-HA-N 8.312 4.001 122.007 2.43e+07 ga 576704 ->> V3HN-HG#-N 8.318 1.008 121.972 9.04e+07 ga 1425028 ->> D4HN-V3HA-D4N 8.397 3.996 125.910 1.64e+08 ga 3296008 ->> D4HN-V3HB-D4N 8.396 2.041 125.919 9.37e+06 ga 261214 ->> D4HN-HA-N 8.396 4.753 125.868 2.33e+07 ga 540306 ->> D4HN-HB1-N 8.397 2.908 125.901 7.64e+07 ga 1252316 ->> L5HN-D4HA-L5N 8.729 4.753 123.712 9.89e+07 ga 1751760 ->> L5HN-D4HB2-L5N 8.730 2.813 123.685 3.79e+07 ga 256472 ->> L5HN-D4HN-L5N 8.729 8.409 123.637 1.41e+07 ga 410835 ->> L5HN-HA-N 8.730 4.407 123.691 2.68e+07 ga 408077 ->> L5HN-HD11-N 8.732 0.930 123.667 5.96e+06 ga 193338 ->> L5HN-S6HN-L5N 8.727 8.568 123.758 9.88e+07 ga 1369490 ->> S6HN-L5HN-S6N 8.566 8.726 116.761 7.59e+06 ga 441499 ->> S6HN-HA-N 8.569 4.304 116.760 7.41e+07 ga 984331 ->> S6HN-HB#-N 8.570 4.039 116.767 9.22e+07 ga 1666540 ->> S6HN-K7HN-S6N 8.569 7.725 116.751 5.00e+07 ga 1359561 ->> K7HN-S6HA-K7N 7.736 4.324 120.253 2.17e+07 ga 386757 ->> K7HN-S6HB#-K7N 7.736 4.034 120.353 1.84e+07 ga 242064 ->> K7HN-S6HN-K7N 7.735 8.556 120.252 2.66e+07 ga 716735 ->> K7HN-HA-N 7.736 4.471 120.279 2.83e+07 ga 767229 ->> K7HN-HB2-N 7.736 1.894 120.358 5.22e+07 ga 872680 ->> K7HN-HG1-N 7.732 1.592 120.296 4.59e+07 ga 834011 ->> K7HN-W8HN-K7N 7.736 8.442 120.266 7.88e+07 ga 740732 ->> W8HN-L5HB1-W8N 8.451 1.732 126.125 1.03e+07 ga 243313 ->> W8HN-L5HB2-W8N 8.450 1.603 126.099 2.11e+07 ga 281355 ->> W8HN-K7HA-W8N 8.452 4.468 126.180 2.29e+07 ga 432712 ->> W8HN-K7HN-W8N 8.447 7.740 126.078 5.44e+07 ga 1272473 ->> W8HN-HA-N 8.447 3.823 126.076 8.50e+07 ga 1050574 ->> W8HN-HB2-N 8.447 3.372 126.080 3.49e+07 ga 617650 ->> W8HN-G10HN-W8N 8.446 7.332 126.087 1.04e+07 ga 260788 ->> S9HN-K7HA-S9N 7.757 4.449 106.416 1.19e+07 ga 130617 ->> S9HN-W8HB2-S9N 7.764 3.376 106.467 6.13e+07 ga 477195 ->> S9HN-W8HN-S9N 7.764 8.440 106.460 1.56e+07 ga 510213 ->> S9HN-HA-N 7.764 5.279 106.474 1.99e+07 ga 423139 ->> S9HN-G10HN-S9N 7.764 7.313 106.451 5.25e+07 ga 1096088 ->> G10HN-S9HA-G10N 7.316 5.277 109.810 1.56e+07 ga 324584 ->> G10HN-S9HN-G10N 7.316 7.754 109.838 2.91e+07 ga 850968 ->> G10HN-HA1-N 7.316 4.380 109.835 9.67e+07 ga 1154562 ->> G10HN-HA2-N 7.315 3.910 109.823 1.36e+08 ga 1575685 ->> L12HN-P11HA-L12N 9.138 4.250 118.412 3.28e+07 ga 133854 ->>L12HN-P11HG#-L12N 9.140 2.006 118.332 1.68e+06 ga 208187 ->> L12HN-HA-N 9.139 3.879 118.378 4.43e+07 ga 725732 ->> L12HN-HB1-N 9.140 1.593 118.370 8.69e+07 ga 1192802 ->> L12HN-HB2-N 9.140 1.059 118.387 2.55e+07 ga 391190 ->> L12HN-HD#-N 9.139 0.645 118.363 2.98e+07 ga 463542 ->> L12HN-S13HN-L12N 9.140 8.569 118.381 3.22e+07 ga 770895 ->> S13HN-L12HA-S13N 8.581 3.859 112.114 5.16e+07 ga 662203 ->>S13HN-L12HB1-S13N 8.581 1.599 112.075 1.39e+07 ga 184398 ->> S13HN-L12HN-S13N 8.581 9.130 112.134 1.91e+07 ga 678957 ->> S13HN-HA-N 8.581 4.371 112.094 1.20e+08 ga 1728394 ->> S13HN-HB2-N 8.581 3.485 112.072 1.37e+07 ga 374454 ->> S13HN-L14HG-S13N 8.581 1.047 112.099 4.25e+06 ga 113002 ->> S13HN-L14HN-S13N 8.580 8.121 112.093 2.48e+07 ga 475825 ->> L14HN-S9HA-L14N 8.135 5.292 117.227 1.51e+06 ga 102640 ->> L14HN-S13HA-L14N 8.146 4.414 117.443 4.71e+07 ga 685220 ->>L14HN-S13HB1-L14N 8.130 3.850 117.267 1.42e+07 ga 172304 ->> L14HN-S13HN-L14N 8.127 8.576 117.165 2.05e+06 ga 149044 ->> L14HN-HA-N 8.130 3.479 117.226 1.62e+07 ga 385364 ->> L14HN-HB1-N 8.130 -0.087 117.245 2.41e+07 ga 664137 ->> L14HN-HB2-N 8.130 -0.244 117.242 2.45e+07 ga 303002 ->> L14HN-HD21-N 8.128 0.477 117.190 4.78e+06 ga 194675 ->> L14HN-HG-N 8.131 1.028 117.253 4.59e+07 ga 649176 ->> L14HN-Q15HN-L14N 8.130 9.546 117.251 1.19e+07 ga 419730 ->> Q15HE21-HE22-NE2 7.388 6.976 109.763 1.25e+08 ga 2854651 ->> Q15HE22-HE21-NE2 6.988 7.379 109.780 1.25e+08 ga 2948356 ->> Q15HN-S9HA-Q15N 9.556 5.279 122.893 7.20e+06 ga 155856 ->> Q15HN-S9HB#-Q15N 9.555 4.028 122.870 4.29e+06 ga 154571 ->> Q15HN-S13HA-Q15N 9.557 4.382 122.885 5.57e+06 ga 169147 ->> Q15HN-L14HA-Q15N 9.556 3.488 122.909 7.93e+06 ga 178388 ->> Q15HN-L14HN-Q15N 9.554 8.115 122.835 2.18e+07 ga 640368 ->> Q15HN-HA-N 9.555 4.807 122.867 2.00e+07 ga 444333 ->> Q15HN-HB#-N 9.554 2.174 122.871 9.68e+07 ga 974445 ->> Q15HN-HG#-N 9.556 2.659 122.888 5.68e+07 ga 119105 ->> Q15HN-E16HN-Q15N 9.553 7.647 122.878 3.27e+07 ga 784464 ->> E16HN-L14HA-E16N 7.654 3.484 120.390 6.40e+06 ga 214081 ->> E16HN-Q15HN-E16N 7.651 9.542 120.402 2.53e+07 ga 445645 ->> E16HN-HA-N 7.649 4.099 120.413 2.42e+07 ga 409291 ->> E16HN-HB#-N 7.653 2.003 120.427 1.12e+08 ga 875455 ->> E16HN-HG1-N 7.654 2.465 120.446 4.79e+07 ga 530611 ->> E16HN-HG2-N 7.654 2.310 120.439 1.26e+08 ga 608103 ->> E16HN-V17HN-E16N 7.653 8.376 120.405 3.12e+07 ga 600510 ->>V17HN-E16HB#-V17N 8.381 2.009 120.609 2.52e+07 ga 219095 ->> V17HN-E16HN-V17N 8.381 7.645 120.587 3.20e+07 ga 624293 ->> V17HN-HA-N 8.381 3.969 120.590 2.96e+07 ga 444615 ->> V17HN-HB-N 8.381 2.278 120.570 6.73e+07 ga 748098 ->> V17HN-HG21-N 8.382 0.813 120.586 6.68e+07 ga 478278 ->> V17HN-D18HA-V17N 8.387 4.774 120.540 1.67e+07 ga 344039 ->> V17HN-D18HN-V17N 8.382 8.136 120.548 9.41e+07 ga 1537974 ->> D18HN-V17HA-D18N 8.153 3.969 111.966 9.35e+06 ga 262786 ->> D18HN-V17HB-D18N 8.150 2.278 111.968 6.67e+07 ga 964244 ->>D18HN-V17HG11-D18N 8.152 0.995 111.942 4.93e+07 ga 352314 ->> D18HN-V17HN-D18N 8.150 8.371 111.945 5.32e+07 ga 1171930 ->> D18HN-HA-N 8.149 4.771 111.948 4.91e+07 ga 924389 ->> E19HN-D18HA-E19N 8.959 4.752 118.761 7.18e+07 ga 1325594 ->>E19HN-D18HB1-E19N 8.962 2.981 118.677 7.11e+06 ga 105307 ->>E19HN-D18HB2-E19N 8.961 2.607 118.791 8.95e+06 ga 173838 ->> E19HN-HA-N 8.959 4.001 118.745 3.00e+07 ga 457989 ->> E19HN-HB2-N 8.960 1.630 118.831 6.33e+07 ga 684439 ->> E19HN-HG#-N 8.960 2.207 118.763 9.84e+07 ga 1142788 ->> E19HN-Q20HN-E19N 8.959 7.727 118.734 5.51e+06 ga 119157 ->> Q20HE21-HE22-NE2 7.409 6.706 113.507 1.97e+08 ga 4514457 ->> Q20HE21-HG1-NE2 7.413 2.132 113.514 1.54e+07 ga 210382 ->> Q20HE21-HG2-NE2 7.410 1.602 113.528 3.18e+07 ga 382198 ->> Q20HE22-HE21-NE2 6.713 7.403 113.523 1.73e+08 ga 4141792 ->> Q20HE22-HG1-NE2 6.715 2.128 113.530 1.49e+07 ga 256251 ->> Q20HE22-HG2-NE2 6.715 1.612 113.598 3.04e+07 ga 344431 ->> Q20HN-E19HA-Q20N 7.726 4.001 117.943 8.90e+07 ga 1568991 ->> Q22HE21-HE22-NE2 7.508 6.830 113.209 6.45e+08 ga 19080622 ->> Q22HE22-HE21-NE2 6.836 7.501 113.227 6.49e+08 ga 18182060 ->> Q22HN-P21HA-Q22N 6.736 4.298 116.537 1.10e+08 ga 1064442 ->>Q22HN-P21HB1-Q22N 6.737 1.316 116.545 3.46e+07 ga 274349 ->>Q22HN-P21HB2-Q22N 6.734 1.204 116.539 1.34e+07 ga 382192 ->> Q22HN-HA-N 6.737 3.712 116.542 3.23e+07 ga 588554 ->> Q22HN-HB2-N 6.737 1.614 116.538 3.24e+07 ga 403045 ->> Q22HN-HG1-N 6.736 2.276 116.585 6.80e+07 ga 663141 ->> Q22HN-HG2-N 6.736 2.117 116.565 7.49e+07 ga 844160 ->> Q22HN-H23HN-Q22N 6.735 7.473 116.557 3.19e+07 ga 657459 ->> H23HN-Q22HA-H23N 7.485 3.730 113.171 7.86e+06 ga 214212 ->>H23HN-Q22HG2-H23N 7.493 2.123 113.161 1.11e+07 ga 233145 ->>H23HN-A165HA-H23N 7.487 5.735 113.153 1.13e+07 ga 293790 ->> L25HN-P24HA-L25N 7.542 4.814 124.625 6.74e+07 ga 1191104 ->> L25HN-HB1-N 7.540 1.385 124.622 4.59e+07 ga 474150 ->> L25HN-HB2-N 7.541 0.836 124.604 4.10e+07 ga 475673 ->> L25HN-HD21-N 7.541 0.435 124.564 2.18e+07 ga 131712 ->>L25HN-G166HA1-L25N 7.544 4.626 124.619 2.94e+07 ga 243240 ->> H26HN-L25HA-H26N 9.273 4.562 126.928 6.13e+07 ga 835141 ->>H26HN-L25HD11-H26N 9.276 0.816 126.945 5.06e+07 ga 631882 ->>H26HN-L25HD21-H26N 9.269 0.440 126.981 7.78e+06 ga 157839 ->> H26HN-L25HG-H26N 9.273 1.269 127.073 8.26e+07 ga 198721 ->> H26HN-L25HN-H26N 9.265 7.544 127.060 1.31e+06 ga 123823 ->> H26HN-HA-N 9.275 4.878 126.997 4.12e+07 ga 245187 ->> H26HN-HB#-N 9.274 3.173 126.947 7.10e+07 ga 478024 ->> H26HN-S54HN-H26N 9.276 8.573 126.950 1.99e+07 ga 365492 ->> V27HN-H26HA-V27N 7.591 4.879 124.996 9.40e+07 ga 1352928 ->> V27HN-HA-N 7.592 4.339 124.969 1.61e+07 ga 243604 ->> V27HN-HB-N 7.589 1.586 124.989 1.85e+07 ga 399207 ->> V27HN-HG#-N 7.589 0.206 124.992 3.93e+07 ga 473105 ->> V27HN-V34HB-V27N 7.589 2.415 124.991 8.95e+06 ga 121779 ->> V27HN-V34HN-V27N 7.586 8.627 125.033 4.40e+06 ga 172436 ->> T28HN-V27HA-T28N 8.446 4.340 122.752 1.07e+08 ga 1510468 ->>T28HN-V27HG#-T28N 8.449 0.193 122.760 4.64e+07 ga 607271 ->> T28HN-HA-N 8.450 4.549 122.791 1.08e+07 ga 286567 ->> T28HN-HB-N 8.448 3.947 122.697 3.73e+07 ga 619526 ->>T28HN-P50HB2-T28N 8.448 1.169 122.702 4.91e+07 ga 427504 ->> T28HN-S52HN-T28N 8.450 7.294 122.684 1.58e+07 ga 356200 ->>T28HN-I53HG21-T28N 8.451 0.509 122.741 8.16e+06 ga 193250 ->> Y29HN-T28HA-Y29N 9.007 4.557 123.560 1.08e+08 ga 1616374 ->> Y29HN-T28HB-Y29N 9.009 3.943 123.580 1.43e+07 ga 292548 ->>Y29HN-T28HG21-Y29N 9.008 1.168 123.619 7.39e+07 ga 526792 ->> Y29HN-T28HN-Y29N 9.009 8.436 123.641 1.12e+07 ga 230211 ->> Y29HN-HB1-N 9.006 3.198 123.593 1.05e+07 ga 158538 ->> Y29HN-HB2-N 9.006 2.559 123.615 1.70e+07 ga 256611 ->> Y29HN-A32HN-Y29N 8.999 7.301 123.556 1.42e+07 ga 325940 ->> Y29HN-A33HA-Y29N 9.008 5.050 123.630 1.34e+07 ga 261074 ->> Y29HN-A33HN-Y29N 9.006 8.653 123.594 1.80e+07 ga 369085 ->> A30HN-Y29HA-A30N 8.423 4.544 124.344 4.02e+07 ga 796065 ->>A30HN-Y29HB1-A30N 8.425 3.187 124.336 3.12e+07 ga 542821 ->>A30HN-Y29HB2-A30N 8.424 2.562 124.316 2.38e+07 ga 359127 ->> A30HN-HA-N 8.412 4.129 124.371 8.39e+07 ga 1116691 ->> A30HN-HB1-N 8.415 1.362 124.363 2.10e+08 ga 1467286 ->>A30HN-T51HG21-A30N 8.419 1.097 124.378 2.29e+07 ga 392609 ->> A30HN-S52HN-A30N 8.424 7.292 124.318 2.71e+06 ga 123993 ->> G31HN-A30HA-G31N 8.631 4.129 107.184 1.21e+07 ga 970477 ->>G31HN-A30HB1-G31N 8.631 1.354 107.186 1.25e+07 ga 1051315 ->> G31HN-A30HN-G31N 8.633 8.449 107.242 1.03e+08 ga 1326611 ->> G31HN-HA1-N 8.631 4.285 107.184 6.97e+06 ga 1145240 ->> G31HN-HA2-N 8.631 3.699 107.189 7.56e+06 ga 1093978 ->> G31HN-A32HN-G31N 8.631 7.300 107.184 6.70e+06 ga 1700491 ->>A32HN-Y29HB1-A32N 7.306 3.193 120.901 8.56e+06 ga 286291 ->>A32HN-Y29HB2-A32N 7.306 2.556 120.885 2.28e+07 ga 491246 ->> A32HN-Y29HN-A32N 7.307 8.998 120.894 7.86e+06 ga 287992 ->>A32HN-G31HA1-A32N 7.305 4.288 120.893 1.61e+07 ga 395879 ->>A32HN-G31HA2-A32N 7.307 3.698 120.899 1.10e+07 ga 257300 ->> A32HN-G31HN-A32N 7.306 8.628 120.888 7.72e+07 ga 2313532 ->> A32HN-HA-N 7.305 4.618 120.846 4.75e+07 ga 741308 ->> A32HN-HB1-N 7.306 1.247 120.890 9.35e+07 ga 1193925 ->> A33HN-A32HA-A33N 8.664 4.653 121.354 2.02e+08 ga 2221365 ->>A33HN-A32HB1-A33N 8.661 1.246 121.370 9.17e+07 ga 1943540 ->> A33HN-A32HN-A33N 8.663 7.305 121.331 5.74e+06 ga 150639 ->> A33HN-HA-N 8.661 5.052 121.432 1.30e+07 ga 328324 ->> A33HN-HB1-N 8.660 1.351 121.369 1.47e+08 ga 1758064 ->> V34HN-V27HN-V34N 8.646 7.581 119.735 3.79e+06 ga 167108 ->> V34HN-T28HA-V34N 8.643 4.559 119.667 1.37e+07 ga 226058 ->> V34HN-A33HA-V34N 8.645 5.047 119.667 6.29e+07 ga 1128032 ->>V34HN-A33HB1-V34N 8.645 1.369 119.668 1.37e+08 ga 1042260 ->> V34HN-HA-N 8.639 4.201 119.665 1.51e+07 ga 283799 ->> V34HN-HB-N 8.646 2.405 119.712 2.21e+07 ga 310471 ->> V34HN-D35HN-V34N 8.646 8.223 119.688 6.97e+06 ga 137849 ->> D35HN-V34HA-D35N 8.217 4.206 126.389 5.36e+07 ga 1376295 ->>D35HN-V34HG11-D35N 8.216 1.354 126.393 2.33e+07 ga 383357 ->> D35HN-HA-N 8.216 4.745 126.387 2.82e+07 ga 644937 ->> D35HN-HB1-N 8.215 3.014 126.384 8.83e+06 ga 187054 ->> D35HN-HB2-N 8.216 2.492 126.346 2.32e+07 ga 268623 ->> D35HN-E36HN-D35N 8.216 7.463 126.390 4.52e+07 ga 995992 ->>D35HN-K39HD#-D35N 8.219 2.085 126.402 4.15e+07 ga 711527 ->> E36HN-V34HA-E36N 7.472 4.212 116.308 4.34e+06 ga 443413 ->>E36HN-V34HG11-E36N 7.471 1.359 116.159 3.44e+07 ga 875423 ->> E36HN-D35HA-E36N 7.470 4.740 116.291 3.11e+07 ga 530018 ->> E36HN-D35HN-E36N 7.471 8.206 116.346 3.37e+07 ga 1147737 ->> E36HN-HA-N 7.471 4.542 116.332 2.51e+07 ga 674903 ->> E36HN-HB#-N 7.471 2.063 116.318 8.91e+07 ga 1391669 ->>E36HN-K39HB1-E36N 7.472 2.330 116.317 3.60e+07 ga 754950 ->> L37HN-V3HB-L37N 9.077 2.038 125.817 1.08e+08 ga 535455 ->> L37HN-V3HG#-L37N 9.079 1.015 125.798 6.16e+07 ga 361690 ->> L37HN-E36HA-L37N 9.077 4.535 125.836 7.86e+07 ga 1405850 ->>L37HN-E36HG#-L37N 9.079 2.306 125.843 9.33e+06 ga 237458 ->> L37HN-HA-N 9.079 4.285 125.829 1.89e+07 ga 436352 ->> L37HN-HB1-N 9.078 1.864 125.840 3.97e+07 ga 687064 ->> L37HN-HB2-N 9.078 1.522 125.858 6.03e+07 ga 740080 ->>G38HN-E36HB#-G38N 9.217 2.074 115.673 5.71e+06 ga 163954 ->> G38HN-L37HA-G38N 9.219 4.269 115.618 9.68e+07 ga 1112182 ->>G38HN-L37HB2-G38N 9.223 1.499 115.613 2.21e+07 ga 214907 ->>G38HN-L37HD21-G38N 9.222 1.179 115.666 3.91e+07 ga 217917 ->> G38HN-HA2-N 9.221 3.336 115.628 2.38e+07 ga 315224 ->> G38HN-K39HN-G38N 9.220 7.571 115.611 3.02e+07 ga 519273 ->>G38HN-C168HN-G38N 9.219 8.922 115.601 1.20e+07 ga 216154 ->> K39HN-HA-N 7.578 4.071 122.361 2.54e+07 ga 493686 ->> K39HN-HB1-N 7.582 2.332 122.473 7.74e+07 ga 923916 ->> V40HN-K39HA-V40N 8.713 4.070 128.642 9.73e+07 ga 1785596 ->>V40HN-K39HG#-V40N 8.714 1.629 128.644 3.85e+07 ga 476757 ->> V40HN-HA-N 8.712 4.781 128.647 1.01e+07 ga 209540 ->> V40HN-HB-N 8.712 2.060 128.639 1.02e+08 ga 1238068 ->> V40HN-HG11-N 8.715 1.082 128.684 2.79e+07 ga 797707 ->> L41HN-V40HA-L41N 9.177 4.790 130.537 9.43e+07 ga 1135514 ->> L41HN-V40HB-L41N 9.185 2.066 130.575 8.44e+06 ga 134224 ->>L41HN-V40HG21-L41N 9.178 0.977 130.547 6.54e+07 ga 545715 ->> L41HN-V40HN-L41N 9.178 8.703 130.545 8.93e+06 ga 137559 ->> L41HN-HB#-N 9.176 1.217 130.547 6.41e+07 ga 536643 ->> L41HN-HG-N 9.180 1.562 130.576 1.34e+07 ga 147109 ->> T42HN-L41HA-T42N 8.582 4.900 110.754 8.24e+07 ga 981407 ->>T42HN-L41HD11-T42N 8.580 0.750 110.767 1.29e+07 ga 223912 ->>T42HN-Q45HB1-T42N 8.580 2.330 110.744 3.73e+07 ga 353972 ->>T44HN-P43HB#-T44N 8.627 2.375 115.894 3.28e+07 ga 272530 ->> T44HN-HA-N 8.624 3.131 115.869 2.34e+07 ga 388607 ->> T44HN-HB-N 8.623 3.846 115.852 5.26e+07 ga 422404 ->> T44HN-HG1-N 8.623 4.757 115.876 4.23e+07 ga 822550 ->> T44HN-Q45HN-T44N 8.621 7.660 115.893 1.29e+07 ga 229941 ->> Q45HE21-HB1-NE2 7.394 2.353 111.005 4.50e+07 ga 243899 ->> Q45HE21-HE22-NE2 7.393 6.703 111.098 1.34e+08 ga 2338434 ->> Q45HE21-HG2-NE2 7.394 2.251 110.842 2.86e+07 ga 257975 ->> Q45HE22-HE21-NE2 6.713 7.384 111.084 1.22e+08 ga 2465821 ->> Q45HE22-HG2-NE2 6.712 2.238 111.064 1.78e+07 ga 231926 ->>Q45HN-T44HG1-Q45N 7.670 4.755 119.760 1.75e+07 ga 370414 ->>Q45HN-T44HG21-Q45N 7.670 0.935 119.758 1.26e+07 ga 160347 ->> Q45HN-T44HN-Q45N 7.666 8.596 119.823 1.83e+07 ga 460560 ->> Q45HN-HA-N 7.667 3.767 119.766 6.51e+07 ga 679366 ->> Q45HN-HB1-N 7.670 2.352 119.794 1.21e+08 ga 942806 ->> Q45HN-HB2-N 7.670 1.323 119.803 4.28e+07 ga 538938 ->> Q45HN-V46HN-Q45N 7.668 6.850 119.819 3.13e+07 ga 609546 ->> V46HN-Q45HA-V46N 6.855 3.752 109.132 1.94e+07 ga 378301 ->>V46HN-Q45HB1-V46N 6.857 2.344 109.129 2.19e+07 ga 300673 ->> V46HN-Q45HN-V46N 6.857 7.660 109.094 2.45e+07 ga 540777 ->> V46HN-HA-N 6.856 4.031 109.137 2.06e+07 ga 395855 ->> V46HN-HG11-N 6.857 -0.789 109.134 2.24e+07 ga 401792 ->> V46HN-HG21-N 6.857 0.616 109.125 6.15e+07 ga 738277 ->>V46HN-K47HB2-V46N 6.857 0.941 109.208 6.32e+06 ga 153107 ->> V46HN-K47HN-V46N 6.857 6.584 109.141 6.33e+07 ga 1210157 ->> K47HN-V46HN-K47N 6.586 6.855 120.697 3.25e+07 ga 723133 ->> K47HN-HA-N 6.586 4.126 120.695 5.98e+07 ga 565325 ->> K47HN-HB2-N 6.586 0.964 120.719 7.41e+07 ga 1082087 ->> K47HN-N48HN-K47N 6.585 8.084 120.673 2.91e+07 ga 422902 ->> N48HN-K47HN-N48N 8.102 6.583 119.285 3.45e+07 ga 789429 ->> N48HN-HB1-N 8.102 2.773 119.296 2.19e+07 ga 470923 ->> N48HN-HB2-N 8.102 2.477 119.291 4.51e+07 ga 717338 ->> N48NE22-HB1-NE2 6.922 2.760 113.089 1.65e+06 ga 135970 ->> N48NE22-HB2-NE2 6.925 2.476 113.129 7.53e+06 ga 165775 ->> N48NE22-HE21-NE2 6.919 7.540 113.110 3.67e+08 ga 9330365 ->> R49HN-N48HA-R49N 7.566 5.051 114.577 6.21e+07 ga 1097538 ->>R49HN-N48HB1-R49N 7.567 2.786 114.607 2.90e+07 ga 845563 ->>R49HN-N48HB2-R49N 7.568 2.489 114.573 3.23e+07 ga 447305 ->> R49HN-HA-N 7.566 2.635 114.582 2.26e+07 ga 511500 ->> R49HN-HB1-N 7.566 1.193 114.561 8.98e+07 ga 637842 ->> R49HN-HG2-N 7.576 0.756 114.575 3.62e+06 ga 197614 ->> T51HN-Y29HA-T51N 8.690 4.540 113.088 4.14e+07 ga 714368 ->> T51HN-A30HN-T51N 8.690 8.436 113.079 3.88e+07 ga 306928 ->> T51HN-P50HA-T51N 8.689 3.870 113.113 1.09e+08 ga 1153056 ->>T51HN-P50HB2-T51N 8.689 1.155 113.109 7.62e+07 ga 686220 ->> T51HN-S52HN-T51N 8.690 7.290 113.104 5.19e+07 ga 1198728 ->> S52HN-T28HN-S52N 7.298 8.417 113.990 2.04e+07 ga 709230 ->>S52HN-P50HB2-S52N 7.298 1.168 113.981 7.63e+07 ga 1029700 ->> S52HN-T51HA-S52N 7.298 3.933 113.969 5.17e+07 ga 1212684 ->> S52HN-T51HN-S52N 7.298 8.678 113.991 6.08e+07 ga 1816744 ->> S52HN-HA-N 7.298 4.534 113.974 3.63e+07 ga 893471 ->> S52HN-HB#-N 7.300 3.631 114.002 2.65e+07 ga 716101 ->> I53HN-S52HA-I53N 8.389 4.526 117.333 1.25e+08 ga 2079898 ->>I53HN-S52HB#-I53N 8.389 3.631 117.335 6.63e+07 ga 1179940 ->> I53HN-HA-N 8.389 5.285 117.355 8.98e+06 ga 214372 ->> I53HN-HG11-N 8.388 1.672 117.361 3.68e+07 ga 266095 ->> I53HN-HG12-N 8.388 1.069 117.320 3.83e+07 ga 549080 ->> I53HN-HG21-N 8.389 0.531 117.329 1.39e+07 ga 210546 ->>I53HN-I97HD11-I53N 8.391 0.756 117.327 1.41e+07 ga 253510 ->>S54HN-L25HD11-S54N 8.585 0.807 112.699 2.56e+07 ga 394253 ->>S54HN-H26HB#-S54N 8.582 3.138 112.688 6.35e+06 ga 380840 ->> S54HN-H26HN-S54N 8.586 9.268 112.712 6.01e+06 ga 328312 ->> S54HN-I53HA-S54N 8.585 5.282 112.720 7.67e+07 ga 1316787 ->> S54HN-I53HB-S54N 8.586 1.729 112.720 2.73e+07 ga 543280 ->>S54HN-I53HG21-S54N 8.586 0.522 112.738 1.65e+07 ga 322838 ->> S54HN-HA-N 8.588 4.117 112.730 1.20e+07 ga 300830 ->> S54HN-HB#-N 8.585 3.616 112.716 2.47e+07 ga 484628 ->> S54HN-W55HN-S54N 8.588 6.619 112.651 1.14e+06 ga 117977 ->> W55HN-S54HA-W55N 6.592 4.111 119.805 9.78e+07 ga 1898769 ->>W55HN-S54HB#-W55N 6.592 3.615 119.832 7.02e+07 ga 1310714 ->> W55HN-HA-N 6.593 4.883 119.925 1.35e+07 ga 203369 ->> W55HN-L58HA-W55N 6.594 3.324 119.801 6.06e+06 ga 155314 ->>W55HN-L58HB1-W55N 6.591 0.514 119.820 6.64e+06 ga 173658 ->>W55HN-L58HB2-W55N 6.591 -0.105 119.856 1.59e+07 ga 268951 ->>W55HN-L58HD11-W55N 6.591 0.193 119.817 3.80e+07 ga 569346 ->> D56HN-W55HA-D56N 9.421 4.874 124.527 6.89e+07 ga 913473 ->>D56HN-W55HB1-D56N 9.415 3.350 124.553 1.91e+07 ga 268212 ->>D56HN-W55HB2-D56N 9.417 2.739 124.545 2.17e+07 ga 388844 ->> D56HN-HA-N 9.417 4.192 124.539 2.56e+07 ga 447380 ->> D56HN-HB1-N 9.416 2.417 124.517 3.57e+07 ga 546080 ->> D56HN-HB2-N 9.415 2.226 124.507 3.97e+07 ga 708664 ->> G57HN-D56HA-G57N 8.253 4.190 108.629 1.26e+08 ga 1887310 ->>G57HN-D56HB1-G57N 8.254 2.418 108.650 1.53e+07 ga 259935 ->> G57HN-HA1-N 8.253 3.953 108.601 8.39e+07 ga 793387 ->> G57HN-HA2-N 8.253 3.437 108.624 7.51e+07 ga 880093 ->> G57HN-L58HN-G57N 8.253 6.434 108.624 5.89e+07 ga 1235844 ->> L58HN-D56HA-L58N 6.442 4.181 124.022 1.94e+07 ga 484992 ->>L58HN-G57HA1-L58N 6.444 3.958 124.052 1.38e+07 ga 313402 ->> L58HN-G57HN-L58N 6.442 8.247 124.029 5.93e+07 ga 1638411 ->> L58HN-HA-N 6.442 3.325 124.019 6.60e+07 ga 1090588 ->> L58HN-HB1-N 6.442 0.520 124.024 7.99e+07 ga 1701506 ->> L58HN-HB2-N 6.443 -0.093 124.026 7.30e+07 ga 1628560 ->> L58HN-HG-N 6.444 0.824 123.997 7.60e+06 ga 182821 ->> L58HN-D59HN-L58N 6.440 7.928 124.014 2.22e+06 ga 158599 ->> D59HN-L58HA-D59N 7.933 3.306 127.802 9.11e+07 ga 1499746 ->>D59HN-L58HD21-D59N 7.934 -0.115 127.802 3.43e+07 ga 524369 ->> D59HN-L58HN-D59N 7.931 6.438 127.782 3.61e+06 ga 116274 ->> D59HN-HA-N 7.933 4.927 127.752 9.68e+06 ga 273753 ->> D59HN-HB1-N 7.933 3.044 127.779 4.37e+07 ga 466363 ->> D59HN-HB2-N 7.933 2.476 127.791 2.56e+07 ga 415582 ->>S60HN-D59HB2-S60N 8.837 2.481 122.425 5.29e+06 ga 192692 ->> S60HN-D59HN-S60N 8.840 7.929 122.504 1.57e+06 ga 134328 ->> S60HN-HB#-N 8.836 3.938 122.546 2.05e+08 ga 1507509 ->> S60HN-G61HN-S60N 8.839 9.126 122.474 9.76e+06 ga 613221 ->> S60HN-K62HN-S60N 8.842 7.595 122.490 1.37e+06 ga 132422 ->> G61HN-S60HA-G61N 9.126 4.078 109.450 3.89e+07 ga 239243 ->> G61HN-S60HN-G61N 9.127 8.826 109.495 5.31e+07 ga 1152695 ->> G61HN-HA1-N 9.126 4.322 109.493 5.65e+07 ga 976739 ->> G61HN-HA2-N 9.126 3.623 109.482 8.42e+07 ga 1174081 ->> G61HN-K62HN-G61N 9.126 7.592 109.495 7.92e+07 ga 1648973 ->>K62HN-G61HA1-K62N 7.594 4.279 122.483 1.07e+08 ga 738479 ->>K62HN-G61HA2-K62N 7.606 3.631 122.519 9.39e+06 ga 298900 ->> K62HN-G61HN-K62N 7.597 9.127 122.491 9.71e+07 ga 1824603 ->> K62HN-HB2-N 7.592 1.555 122.445 1.02e+08 ga 721371 ->> K62HN-HG#-N 7.599 1.381 122.505 3.92e+07 ga 612201 ->>K62HN-Y64HE1-K62N 7.603 7.177 122.531 7.86e+06 ga 260843 ->> L63HN-K62HA-L63N 8.140 4.421 119.893 8.83e+07 ga 1290832 ->>L63HN-K62HB1-L63N 8.138 2.070 119.878 3.35e+07 ga 380243 ->> L63HN-K62HN-L63N 8.143 7.579 119.832 6.88e+06 ga 173461 ->> L63HN-HA-N 8.141 5.390 119.909 5.86e+06 ga 208591 ->> L63HN-HB2-N 8.138 0.874 119.763 2.07e+07 ga 154030 ->> L63HN-HD#-N 8.139 0.613 119.898 2.32e+07 ga 373243 ->> L63HN-HG-N 8.140 1.514 119.889 1.66e+08 ga 1347980 ->> Y64HN-L63HA-Y64N 9.484 5.391 117.657 8.58e+07 ga 1343797 ->>Y64HN-L63HB1-Y64N 9.484 1.490 117.642 2.51e+07 ga 335429 ->>Y64HN-L63HB2-Y64N 9.484 0.889 117.652 1.43e+07 ga 229989 ->>Y64HN-L63HD#-Y64N 9.485 0.589 117.659 2.52e+07 ga 365501 ->> Y64HN-HB1-N 9.480 2.904 117.674 9.91e+05 ga 135263 ->> Y64HN-HB2-N 9.485 2.613 117.618 1.68e+07 ga 207322 ->>Y64HN-M92HB1-Y64N 9.484 2.375 117.640 1.71e+07 ga 134713 ->>Y64HN-M92HG2-Y64N 9.491 2.131 117.692 5.07e+06 ga 173426 ->> Y64HN-M92HN-Y64N 9.484 9.326 117.655 6.00e+07 ga 863051 ->> Y64HN-G94HN-Y64N 9.486 9.022 117.691 7.63e+06 ga 173384 ->>Y64HN-Q127HE22-L184N 9.488 7.545 117.665 8.66e+06 ga 193219 ->> T65HN-Y64HA-T65N 9.375 5.407 118.767 6.36e+07 ga 973611 ->>T65HN-Y64HB1-T65N 9.375 2.904 118.775 1.28e+07 ga 250133 ->>T65HN-Y64HB2-T65N 9.379 2.635 118.760 3.77e+07 ga 176050 ->> T65HN-HB-N 9.378 4.079 118.748 2.45e+07 ga 504295 ->> T65HN-HG1-N 9.376 4.976 118.782 1.08e+07 ga 238402 ->> T65HN-L66HN-T65N 9.382 9.579 118.788 7.34e+06 ga 181927 ->> L66HN-T65HA-L66N 9.567 5.362 130.502 9.76e+07 ga 1242442 ->>L66HN-T65HG1-L66N 9.567 4.968 130.455 3.82e+06 ga 127294 ->> L66HN-HB1-N 9.567 1.872 130.504 4.86e+07 ga 519810 ->> L66HN-HB2-N 9.569 1.233 130.532 6.66e+07 ga 687551 ->> L66HN-V89HN-L66N 9.567 9.248 130.515 2.29e+07 ga 381201 ->> V67HN-L66HA-V67N 9.450 5.464 125.186 6.32e+07 ga 1078920 ->> V67HN-L66HG-V67N 9.455 1.778 125.175 1.66e+07 ga 301077 ->> V67HN-HA-N 9.449 5.250 125.172 3.78e+07 ga 511407 ->> V67HN-HB-N 9.450 2.182 125.211 2.31e+07 ga 215690 ->> L68HN-V67HA-L68N 8.351 5.237 125.853 7.72e+07 ga 1189929 ->> L68HN-HB1-N 8.350 1.225 125.872 8.44e+07 ga 714245 ->> L68HN-F87HN-L68N 8.353 7.743 125.891 2.73e+07 ga 477650 ->> T69HN-L68HA-T69N 9.278 5.333 124.891 7.74e+07 ga 791111 ->>T69HN-L68HD21-T69N 9.277 -0.256 124.871 3.16e+07 ga 341468 ->> T69HN-HB-N 9.277 3.879 124.890 8.67e+06 ga 196928 ->> T69HN-HG21-N 9.278 1.258 124.885 1.16e+08 ga 648053 ->>T69HN-V121HN-T69N 9.279 8.879 124.895 1.96e+07 ga 390458 ->> D70HN-T69HA-D70N 8.318 5.217 126.655 6.15e+07 ga 455953 ->> D70HN-T69HB-D70N 8.321 3.894 126.641 1.12e+07 ga 290254 ->> D70HN-HB2-N 8.320 2.813 126.681 9.98e+06 ga 121133 ->> D70HN-H86HN-D70N 8.314 8.890 126.641 1.96e+06 ga 107410 ->>D72HN-P71HB#-D72N 8.930 1.948 129.705 4.30e+07 ga 245562 ->>D72HN-P71HG1-D72N 8.933 1.380 129.637 8.96e+06 ga 139115 ->> D72HN-HA-N 8.934 4.504 129.733 1.10e+08 ga 292282 ->> D72HN-HB#-N 8.928 2.251 129.668 6.18e+07 ga 607295 ->> D72HN-A73HN-D72N 8.929 5.673 129.685 1.47e+07 ga 361832 ->> A73HN-D72HA-A73N 5.676 4.496 117.229 2.39e+07 ga 463020 ->>A73HN-D72HB#-A73N 5.678 2.241 117.239 7.25e+06 ga 102685 ->> A73HN-D72HN-A73N 5.676 8.921 117.226 1.67e+07 ga 406674 ->> A73HN-HA-N 5.676 4.717 117.223 2.85e+07 ga 437950 ->> A73HN-HB1-N 5.676 1.398 117.218 5.21e+07 ga 789408 ->>S75HN-P74HD2-S75N 6.599 3.013 110.999 1.22e+07 ga 233962 ->>S75HN-P74HG1-S75N 6.601 2.036 110.992 1.42e+07 ga 393296 ->> S75HN-HA-N 6.602 4.122 111.010 7.84e+07 ga 1022899 ->> S75HN-HB2-N 6.601 3.609 110.976 4.52e+06 ga 167946 ->> S75HN-R76HN-S75N 6.602 8.925 110.975 2.53e+06 ga 122449 ->> S75HN-P79HA-S75N 6.601 4.714 110.999 5.02e+07 ga 645730 ->> S75HN-K80HN-S75N 6.601 8.381 110.971 2.52e+06 ga 153040 ->> R76HN-S75HA-R76N 8.950 4.087 121.328 5.89e+07 ga 776200 ->>R76HN-S75HB2-R76N 8.953 3.613 121.428 1.51e+07 ga 178888 ->> R76HN-HA-N 8.948 3.827 121.341 1.44e+07 ga 262915 ->> R76HN-HB1-N 8.951 1.780 121.229 2.41e+07 ga 363014 ->> R76HN-HB2-N 8.952 1.383 121.271 3.27e+07 ga 267071 ->> R76HN-K77HN-R76N 8.952 7.460 121.338 1.77e+07 ga 387737 ->>K77HN-S75HB2-K77N 7.470 3.612 115.926 1.56e+06 ga 119574 ->> K77HN-R76HN-K77N 7.468 8.939 115.914 1.18e+07 ga 437681 ->> K77HN-HA-N 7.469 4.033 115.962 6.46e+07 ga 1461387 ->> K77HN-HB#-N 7.473 1.667 115.960 1.17e+08 ga 2066121 ->> K77HN-D78HN-K77N 7.472 7.299 116.094 2.30e+07 ga 2060174 ->> D78HN-S75HN-D78N 7.289 6.597 117.001 1.89e+06 ga 182805 ->> D78HN-K77HA-D78N 7.290 4.033 116.984 3.24e+07 ga 750735 ->>D78HN-K77HB#-D78N 7.290 1.670 117.035 6.98e+07 ga 985688 ->> D78HN-K77HN-D78N 7.290 7.469 117.006 4.57e+07 ga 1390818 ->> D78HN-HA-N 7.290 4.787 116.977 4.25e+07 ga 720576 ->> D78HN-HB1-N 7.289 2.633 116.985 3.42e+07 ga 678613 ->> D78HN-HB2-N 7.290 2.224 116.982 2.85e+07 ga 603269 ->>D78HN-P79HD1-D78N 7.288 3.269 116.971 1.32e+07 ga 278265 ->>D78HN-P79HD2-D78N 7.289 3.439 116.951 7.68e+06 ga 215614 ->>K80HN-P74HD2-K80N 8.392 3.016 124.420 1.75e+07 ga 375773 ->> K80HN-P79HA-K80N 8.394 4.692 124.407 3.63e+07 ga 648938 ->>K80HN-P79HB2-K80N 8.392 2.034 124.417 5.56e+06 ga 173031 ->> K80HN-HA-N 8.397 3.959 124.416 5.13e+07 ga 807721 ->> K80HN-Y81HN-K80N 8.394 8.925 124.490 2.96e+06 ga 159904 ->>Y81HN-A73HB1-Y81N 8.931 1.398 117.456 4.17e+07 ga 448886 ->>Y81HN-P74HD1-Y81N 8.930 4.161 117.427 1.81e+07 ga 395275 ->>Y81HN-P74HD2-Y81N 8.932 3.013 117.468 1.20e+07 ga 436376 ->> Y81HN-P79HA-Y81N 8.933 4.692 117.422 1.44e+07 ga 133235 ->> Y81HN-K80HA-Y81N 8.925 3.960 117.366 1.28e+07 ga 204513 ->> Y81HN-K80HN-Y81N 8.929 8.384 117.455 2.47e+07 ga 588266 ->> Y81HN-HA-N 8.931 5.071 117.448 1.71e+07 ga 437182 ->> Y81HN-HB1-N 8.931 3.684 117.458 1.00e+07 ga 244288 ->> Y81HN-HB2-N 8.931 2.666 117.464 2.17e+07 ga 439044 ->>Y81HN-R82HB2-Y81N 8.936 2.002 117.531 1.16e+07 ga 136943 ->> Y81HN-R82HN-Y81N 8.930 7.645 117.470 4.23e+07 ga 1006782 ->> R82HN-P79HA-R82N 7.656 4.696 122.003 7.08e+06 ga 205054 ->> R82HN-Y81HA-R82N 7.653 5.077 121.920 7.00e+06 ga 209355 ->> R82HN-Y81HN-R82N 7.653 8.914 121.945 4.90e+07 ga 1108101 ->> R82HN-HB1-N 7.654 2.588 121.918 5.67e+07 ga 606367 ->> R82HN-HB2-N 7.655 2.010 121.925 7.65e+07 ga 728208 ->> E83HN-HA-N 9.643 4.683 128.710 1.72e+07 ga 172169 ->> E83HN-HB2-N 9.642 2.120 128.702 9.10e+07 ga 552833 ->> E83HN-HG#-N 9.642 2.658 128.704 4.25e+07 ga 300150 ->>E83HN-K148HA-E83N 9.643 4.038 128.709 2.54e+07 ga 223634 ->>E83HN-F149HN-E83N 9.646 9.809 128.727 5.19e+06 ga 288562 ->> W84HN-R82HA-W84N 8.993 4.207 125.500 2.76e+07 ga 506934 ->> W84HN-E83HA-W84N 8.993 4.714 125.538 2.71e+07 ga 455522 ->>W84HN-E83HB2-W84N 8.996 2.162 125.577 3.36e+07 ga 239790 ->> W84HN-HA-N 8.992 5.158 125.545 6.06e+06 ga 121076 ->> W84HN-HB2-N 8.994 2.717 125.531 3.71e+07 ga 386739 ->> H85HN-W84HA-H85N 8.037 5.156 126.101 4.21e+07 ga 532353 ->> H85HN-HB#-N 8.038 2.488 126.229 8.78e+06 ga 142775 ->> H86HN-T69HA-H86N 8.882 5.229 122.239 3.13e+07 ga 479613 ->> H86HN-HB2-N 8.880 2.473 122.258 2.32e+07 ga 239124 ->> H86HN-F87HN-H86N 8.881 7.737 122.240 2.81e+07 ga 534948 ->>F87HN-V67HG11-F87N 7.747 1.256 119.826 2.26e+07 ga 429844 ->> F87HN-L68HN-F87N 7.751 8.347 119.804 1.80e+07 ga 568706 ->>F87HN-H86HB2-F87N 7.749 2.457 119.817 1.46e+07 ga 260071 ->> F87HN-H86HN-F87N 7.752 8.874 119.809 1.84e+07 ga 666327 ->> F87HN-HA-N 7.749 5.235 119.796 3.48e+07 ga 749778 ->> F87HN-HB1-N 7.742 3.261 119.613 2.40e+07 ga 288704 ->> F87HN-HB2-N 7.743 3.068 119.817 1.08e+06 ga 194781 ->>F87HN-L88HD#-F87N 7.757 0.451 119.860 1.04e+06 ga 120128 ->> L88HN-HA-N 8.394 5.225 130.031 7.05e+07 ga 943316 ->> L88HN-HB1-N 8.395 1.868 130.096 2.61e+07 ga 242260 ->> L88HN-HB2-N 8.396 1.114 130.025 5.24e+07 ga 265127 ->>L88HN-S104HB1-L88N 8.396 3.503 130.076 7.05e+06 ga 197070 ->>L88HN-S104HB2-L88N 8.396 3.241 130.057 1.56e+07 ga 231748 ->>L88HN-S104HN-L88N 8.396 7.701 130.023 3.30e+07 ga 503170 ->> V89HN-L66HN-V89N 9.241 9.560 131.234 3.26e+06 ga 134628 ->>V89HN-V67HG21-V89N 9.241 1.153 131.182 3.92e+07 ga 478676 ->> V89HN-L88HA-V89N 9.238 5.221 131.190 8.97e+07 ga 1415763 ->>V89HN-L88HD#-V89N 9.238 0.406 131.285 6.46e+07 ga 495438 ->> V89HN-HA-N 9.239 4.806 131.181 6.41e+06 ga 134203 ->> V89HN-HB-N 9.237 1.870 131.185 4.81e+07 ga 604241 ->>V89HN-L103HN-V89N 9.238 8.379 131.203 8.43e+06 ga 245634 ->> V90HN-V89HA-V90N 8.682 4.799 116.915 7.07e+07 ga 1175355 ->> V90HN-HA-N 8.685 5.364 116.886 7.68e+06 ga 195341 ->> V90HN-HG21-N 8.682 0.896 116.899 1.93e+08 ga 1355553 ->>V90HN-T101HB-V90N 8.681 3.980 116.965 1.79e+07 ga 372905 ->>V90HN-T101HN-V90N 8.683 9.311 116.892 1.37e+07 ga 314227 ->>V90HN-L103HN-V90N 8.683 8.388 116.905 2.37e+07 ga 377702 ->>N91HN-L63HD#-N91N 9.361 0.577 116.218 2.49e+07 ga 131858 ->>N91HN-T65HG1-N91N 9.368 4.976 116.199 1.16e+07 ga 208071 ->> N91HN-V90HA-N91N 9.363 5.356 116.202 4.64e+07 ga 796672 ->> N91HN-V90HB-N91N 9.365 2.025 116.194 3.56e+07 ga 484350 ->>N91HN-V90HG11-N91N 9.366 1.064 116.185 4.03e+07 ga 279209 ->>N91HN-V90HG21-N91N 9.365 0.888 116.184 1.60e+07 ga 386827 ->> N91HN-HA-N 9.365 3.996 116.204 4.70e+07 ga 669259 ->> M92HN-L63HA-M92N 9.314 5.378 120.524 1.47e+07 ga 366049 ->>M92HN-L63HB2-M92N 9.316 0.885 120.589 1.30e+07 ga 262252 ->> M92HN-HA-N 9.315 3.881 120.505 3.39e+07 ga 545435 ->> M92HN-HB1-N 9.312 2.412 120.524 5.35e+07 ga 772048 ->> M92HN-HB2-N 9.313 1.504 120.515 4.05e+07 ga 749363 ->> M92HN-K93HN-M92N 9.315 8.512 120.489 8.32e+06 ga 198614 ->> K93HN-M92HA-K93N 8.542 3.875 127.762 6.48e+07 ga 1158108 ->> K93HN-HB2-N 8.542 1.877 127.746 7.91e+07 ga 846986 ->> K93HN-HG#-N 8.542 1.452 127.718 3.32e+07 ga 297967 ->>G94HN-L63HD#-G94N 9.027 0.592 119.011 3.34e+06 ga 113354 ->>G94HN-Y64HE1-G94N 9.022 7.192 118.913 5.79e+06 ga 205827 ->> G94HN-K93HA-G94N 9.019 4.637 118.896 5.11e+07 ga 757810 ->>G94HN-K93HB2-G94N 9.019 1.892 118.854 2.10e+07 ga 173419 ->> G94HN-HA1-N 9.024 3.857 118.789 9.07e+07 ga 470012 ->> G94HN-HA2-N 9.022 3.652 118.800 2.80e+07 ga 559582 ->> G94HN-N95HN-G94N 9.017 7.730 118.923 4.12e+06 ga 160361 ->> N95HE21-HB2-NE2 8.039 1.934 111.801 8.89e+06 ga 148032 ->> N95HE21-HE22-NE2 8.038 6.761 111.901 9.84e+07 ga 1260072 ->>N95HN-L58HD21-N95N 7.740 -0.131 119.534 3.08e+07 ga 398482 ->>N95HN-G94HA1-N95N 7.735 3.850 119.465 1.02e+08 ga 1274646 ->>N95HN-G94HA2-N95N 7.736 3.674 119.455 7.76e+07 ga 939284 ->> N95HN-HA-N 7.736 4.737 119.420 1.81e+07 ga 360518 ->> N95HN-HB2-N 7.729 1.922 119.431 1.58e+07 ga 144407 ->> D96HN-N95HN-D96N 7.895 7.751 117.527 2.05e+08 ga 2956868 ->> D96HN-HA-N 7.894 4.751 117.529 4.75e+07 ga 1119084 ->> D96HN-HB1-N 7.892 3.217 117.529 5.39e+07 ga 924061 ->> D96HN-HB2-N 7.893 2.717 117.510 3.99e+07 ga 787604 ->> I97HN-D96HA-I97N 8.267 4.771 130.349 7.20e+07 ga 1278508 ->> I97HN-D96HN-I97N 8.267 7.875 130.349 9.18e+06 ga 258616 ->> I97HN-HA-N 8.268 3.716 130.359 2.01e+07 ga 518821 ->> I97HN-HB-N 8.268 1.809 130.355 8.83e+07 ga 1372215 ->> I97HN-HD11-N 8.270 0.779 130.343 2.74e+07 ga 324898 ->> I97HN-HG12-N 8.267 1.031 130.345 6.46e+07 ga 828918 ->> I97HN-S98HN-I97N 8.271 8.057 130.363 2.89e+07 ga 637977 ->> S98HN-D96HA-S98N 8.055 4.761 113.696 1.89e+07 ga 547081 ->> S98HN-I97HA-S98N 8.059 3.724 113.846 9.66e+06 ga 317994 ->> S98HN-I97HA-S98N 8.057 3.725 113.816 -2.44e+06 ga 317994 ->> S98HN-I97HB-S98N 8.056 1.822 113.713 3.72e+07 ga 854896 ->>S98HN-I97HG12-S98N 8.057 1.030 113.709 2.04e+07 ga 369064 ->> S98HN-I97HN-S98N 8.053 8.248 113.658 6.40e+06 ga 257971 ->> S98HN-HA-N 8.055 4.398 113.696 5.24e+07 ga 1207772 ->> S98HN-HB#-N 8.055 4.017 113.699 1.19e+08 ga 2193541 ->> S98HN-S99HN-S98N 8.055 7.846 113.736 1.02e+08 ga 1715064 ->> S99HN-D96HA-S99N 7.839 4.756 117.778 3.16e+07 ga 749446 ->>S99HN-S98HB#-S99N 7.838 4.027 117.774 9.43e+07 ga 932768 ->> S99HN-S98HN-S99N 7.837 8.047 117.763 2.16e+07 ga 588831 ->> S99HN-HA-N 7.838 4.456 117.794 5.08e+07 ga 741484 ->>S99HN-G100HN-S99N 7.840 7.707 117.777 1.39e+08 ga 1523874 ->>G100HN-V89HG11-G100N 7.696 0.877 108.013 1.05e+07 ga 227768 ->>G100HN-M92HA-G100N 7.692 3.890 107.959 1.11e+07 ga 278166 ->>G100HN-S99HB2-G100N 7.692 4.013 107.998 1.89e+07 ga 360954 ->> G100HN-HA1-N 7.693 4.316 107.963 9.46e+07 ga 822794 ->> G100HN-HA2-N 7.693 3.334 107.962 6.22e+07 ga 846142 ->>G100HN-T101HN-G100N 7.694 9.315 107.931 7.21e+06 ga 240936 ->>T101HN-V89HG11-T101N 9.324 0.870 118.639 7.32e+07 ga 617894 ->>T101HN-V90HN-T101N 9.324 8.670 118.657 1.62e+07 ga 339328 ->>T101HN-G100HA1-T101N 9.325 4.326 118.666 7.62e+07 ga 739865 ->>T101HN-G100HA2-T101N 9.325 3.344 118.675 5.22e+07 ga 634996 ->>T101HN-G100HN-T101N 9.322 7.684 118.669 1.30e+07 ga 314892 ->> T101HN-HB-N 9.325 4.002 118.662 7.69e+07 ga 1007537 ->> T101HN-HG21-N 9.323 1.076 118.613 3.70e+07 ga 339921 ->>T101HN-V102HN-T101N 9.323 8.994 118.675 1.71e+07 ga 229274 ->>V102HN-T101HA-V102N 8.989 4.391 130.256 9.69e+07 ga 2118412 ->> V102HN-HA-N 8.988 3.938 130.247 2.21e+07 ga 271964 ->> V102HN-HB-N 8.989 2.145 130.258 5.32e+07 ga 815431 ->> V102HN-HG11-N 8.988 1.080 130.254 1.59e+08 ga 1465583 ->>L103HN-V89HA-L103N 8.391 4.804 132.218 1.55e+07 ga 267610 ->>L103HN-V102HA-L103N 8.392 3.909 132.247 4.65e+07 ga 718309 ->>L103HN-V102HG21-L103N 8.392 0.952 132.224 1.14e+08 ga 478021 ->> L103HN-HA-N 8.390 4.475 132.246 1.16e+07 ga 182743 ->> L103HN-HB1-N 8.394 1.787 132.237 3.15e+07 ga 199156 ->>L103HN-S104HN-L103N 8.391 7.693 132.241 3.16e+07 ga 619766 ->>S104HN-L88HB1-S104N 7.704 1.857 111.612 4.45e+07 ga 481306 ->>S104HN-L88HB2-S104N 7.703 1.098 111.559 2.82e+07 ga 438180 ->>S104HN-L88HD#-S104N 7.695 0.389 111.601 4.09e+06 ga 104876 ->>S104HN-V102HA-S104N 7.700 3.908 111.565 1.12e+07 ga 218001 ->>S104HN-V102HG21-S104N 7.704 0.951 111.565 8.53e+07 ga 538672 ->>S104HN-L103HB2-S104N 7.701 1.457 111.556 1.54e+07 ga 269381 ->>S104HN-L103HN-S104N 7.703 8.384 111.560 6.58e+07 ga 1391658 ->> S104HN-HA-N 7.703 5.201 111.576 1.44e+07 ga 262034 ->> S104HN-HB1-N 7.701 3.508 111.437 6.31e+06 ga 95789 ->>S104HN-D105HA-S104N 7.703 4.782 111.581 1.12e+07 ga 180969 ->>D105HN-V102HG21-D105N 8.100 0.932 124.068 2.63e+07 ga 275007 ->>D105HN-S104HA-D105N 8.099 5.173 124.061 4.51e+07 ga 758078 ->>D105HN-S104HN-D105N 8.100 7.709 124.068 1.91e+07 ga 294764 ->> D105HN-HA-N 8.101 4.780 124.071 3.34e+07 ga 616617 ->> D105HN-HB1-N 8.098 2.915 124.060 3.44e+07 ga 556153 ->> D105HN-HB2-N 8.098 2.470 124.064 2.63e+07 ga 406984 ->>D105HN-L138HB#-D105N 8.100 1.745 124.039 1.53e+07 ga 243890 ->>Y106HN-V102HG21-Y106N 8.960 0.978 123.554 1.23e+07 ga 228166 ->>Y106HN-D105HA-Y106N 8.962 4.785 123.523 2.99e+07 ga 561148 ->> Y106HN-HA-N 8.961 3.977 123.496 1.43e+07 ga 284036 ->> Y106HN-HB1-N 8.961 2.785 123.512 3.86e+07 ga 423406 ->> Y106HN-HB2-N 8.959 1.767 123.508 2.54e+07 ga 328274 ->>V107HN-L68HB1-V107N 7.666 1.250 130.821 6.08e+06 ga 188995 ->>V107HN-Y106HA-V107N 7.660 3.960 130.869 9.95e+07 ga 1137375 ->> V107HN-HB-N 7.662 1.798 130.874 3.47e+07 ga 450271 ->> V107HN-HG21-N 7.660 0.971 130.864 2.37e+07 ga 268853 ->> G108HN-HA2-N 8.094 3.676 114.249 3.81e+07 ga 445739 ->>G108HN-S109HN-G108N 8.088 6.662 114.264 1.83e+07 ga 169315 ->>S109HN-V46HG21-S109N 6.690 0.616 112.649 3.42e+07 ga 257802 ->>S109HN-G108HA1-S109N 6.694 3.865 112.613 2.16e+07 ga 297619 ->>S109HN-G108HA2-S109N 6.688 3.671 112.636 4.47e+07 ga 313917 ->> S109HN-HB1-N 6.687 3.158 112.648 7.08e+06 ga 132073 ->> S109HN-HB2-N 6.689 2.839 112.652 1.51e+07 ga 213568 ->>G110HN-S109HA-G110N 9.211 3.465 113.221 3.53e+07 ga 380843 ->> G110HN-HA1-N 9.214 4.561 113.285 3.64e+06 ga 102305 ->>K113HN-P112HA-K113N 9.088 4.566 130.915 5.35e+07 ga 728695 ->>K113HN-P112HB2-K113N 9.088 1.951 130.916 1.80e+07 ga 171447 ->> K113HN-HA-N 9.088 3.509 130.938 1.01e+07 ga 259535 ->> K113HN-HB1-N 9.090 1.188 130.896 5.19e+07 ga 421881 ->> K113HN-HB2-N 9.090 0.133 130.926 4.30e+07 ga 386399 ->>K113HN-W173HD1-K113N 9.089 7.750 130.901 1.56e+07 ga 304075 ->>G114HN-K113HA-G114N 9.058 3.509 114.563 6.36e+07 ga 984979 ->>G114HN-K113HB1-G114N 9.062 1.201 114.602 5.85e+06 ga 125117 ->>G114HN-K113HD1-G114N 9.060 0.782 114.571 1.43e+07 ga 240368 ->>G114HN-K113HD2-G114N 9.058 0.319 114.540 1.76e+07 ga 200203 ->> G114HN-HA1-N 9.059 4.212 114.557 3.91e+07 ga 577286 ->> G114HN-HA2-N 9.058 3.805 114.567 5.83e+07 ga 704718 ->>G114HN-T115HN-G114N 9.060 7.532 114.572 2.36e+07 ga 515313 ->>G114HN-G116HN-G114N 9.057 8.507 114.617 3.84e+06 ga 121999 ->>G114HN-W173HB#-G114N 9.058 3.190 114.614 8.03e+06 ga 196738 ->>T115HN-K113HA-T115N 7.543 3.522 107.403 3.82e+05 ga 122488 ->>T115HN-G114HA2-T115N 7.541 3.828 107.401 1.68e+06 ga 283866 ->>T115HN-G114HN-T115N 7.539 9.051 107.406 2.70e+06 ga 469067 ->> T115HN-HA-N 7.538 4.540 107.402 1.63e+06 ga 409619 ->> T115HN-HG1-N 7.540 4.770 107.405 1.74e+06 ga 354302 ->> T115HN-HG21-N 7.539 1.243 107.403 1.34e+07 ga 600917 ->>T115HN-G116HN-T115N 7.538 8.508 107.404 3.31e+06 ga 808784 ->>G116HN-T115HA-G116N 8.516 4.545 112.132 5.90e+06 ga 236027 ->>G116HN-T115HG1-G116N 8.518 4.763 112.156 6.42e+06 ga 222624 ->>G116HN-T115HN-G116N 8.518 7.530 112.144 4.85e+07 ga 1160246 ->> G116HN-HA1-N 8.521 4.140 112.170 9.13e+07 ga 1296947 ->> G116HN-HA2-N 8.517 3.941 112.120 1.16e+08 ga 1402867 ->>L117HN-G116HA1-L117N 8.577 4.143 119.422 6.14e+07 ga 1163088 ->>L117HN-G116HA2-L117N 8.576 3.950 119.400 5.05e+07 ga 994478 ->> L117HN-HB2-N 8.577 1.088 119.432 2.61e+07 ga 483543 ->> L117HN-HD#-N 8.575 0.820 119.413 3.70e+07 ga 697209 ->> L117HN-HG-N 8.576 1.728 119.414 1.04e+08 ga 1541872 ->>H118HN-L117HA-H118N 9.176 4.325 126.443 4.20e+07 ga 761770 ->>H118HN-L117HB1-H118N 9.175 1.738 126.464 2.84e+07 ga 400967 ->>H118HN-L117HB2-H118N 9.177 1.082 126.437 3.04e+06 ga 170219 ->>H118HN-L117HD#-H118N 9.177 0.809 126.482 2.30e+07 ga 313373 ->> H118HN-HB1-N 9.175 3.111 126.496 2.61e+07 ga 133231 ->>H118HN-A171HN-H118N 9.173 8.446 126.488 1.42e+07 ga 299174 ->>R119HN-D70HB2-R119N 9.201 2.797 122.706 4.63e+06 ga 134964 ->>R119HN-D72HB#-R119N 9.201 2.237 122.684 2.23e+07 ga 230039 ->>R119HN-H118HA-R119N 9.201 4.850 122.717 2.71e+07 ga 419958 ->> R119HN-HA-N 9.193 3.798 122.714 1.96e+06 ga 116184 ->> R119HN-HB1-N 9.204 1.801 122.704 5.54e+07 ga 298066 ->> R119HN-HB2-N 9.202 1.084 122.699 2.54e+07 ga 238047 ->>Y120HN-R119HA-Y120N 8.511 3.800 118.303 4.67e+07 ga 689542 ->>Y120HN-R119HB2-Y120N 8.512 1.064 118.389 1.63e+07 ga 218945 ->>Y120HN-R119HN-Y120N 8.515 9.212 118.330 9.46e+06 ga 296935 ->> Y120HN-HA-N 8.517 4.381 118.267 5.00e+06 ga 125588 ->> Y120HN-HB1-N 8.511 1.810 118.330 5.80e+07 ga 969453 ->> Y120HN-HB2-N 8.510 0.848 118.315 4.20e+07 ga 282094 ->>Y120HN-Q170HA-Y120N 8.513 5.968 118.341 2.68e+07 ga 324408 ->>Y120HN-Q170HB1-Y120N 8.509 2.103 118.416 1.65e+07 ga 151429 ->>V121HN-T69HG21-V121N 8.885 1.223 124.666 1.67e+07 ga 293360 ->>V121HN-T69HN-V121N 8.886 9.262 124.662 1.32e+07 ga 162632 ->>V121HN-Y120HA-V121N 8.885 4.389 124.657 7.77e+07 ga 943393 ->>V121HN-Y120HB1-V121N 8.883 1.824 124.626 7.24e+06 ga 167171 ->> V121HN-HB-N 8.889 2.110 124.665 3.94e+07 ga 403374 ->> V121HN-HG11-N 8.885 0.770 124.669 4.88e+07 ga 481917 ->>W122HN-V121HA-W122N 8.582 4.519 128.716 6.24e+07 ga 877316 ->>W122HN-V121HG21-W122N 8.582 1.119 128.696 4.93e+07 ga 450098 ->> W122HN-HA-N 8.583 5.872 128.824 9.01e+07 ga 176617 ->>W122HN-T167HN-W122N 8.582 9.741 128.730 1.08e+07 ga 211363 ->>W122HN-C168HB1-W122N 8.590 2.980 128.646 1.43e+07 ga 354690 ->>L123HN-V67HN-L123N 9.687 9.453 122.427 2.88e+07 ga 473303 ->>L123HN-L68HA-L123N 9.688 5.335 122.487 1.26e+07 ga 174095 ->>L123HN-W122HA-L123N 9.684 5.842 122.429 6.03e+07 ga 988616 ->>L123HN-W122HB1-L123N 9.686 3.050 122.546 1.46e+07 ga 126535 ->> L123HN-HA-N 9.688 5.099 122.413 1.30e+07 ga 144314 ->> L123HN-HB1-N 9.684 1.772 122.422 3.55e+07 ga 317703 ->> L123HN-HD11-N 9.686 1.234 122.442 4.22e+07 ga 563535 ->>V124HN-L123HA-V124N 8.140 5.088 119.211 1.09e+08 ga 930356 ->>V124HN-L123HB1-V124N 8.150 1.771 119.131 1.02e+07 ga 193682 ->>V124HN-L123HD21-V124N 8.153 1.146 119.150 3.06e+07 ga 648359 ->> V124HN-HB-N 8.149 0.912 119.194 4.31e+07 ga 605049 ->> V124HN-HG11-N 8.152 0.273 119.202 2.73e+07 ga 327559 ->>V124HN-A165HN-V124N 8.150 7.388 119.180 1.85e+07 ga 362361 ->>Y125HN-T65HB-Y125N 9.609 4.092 125.658 1.14e+07 ga 142625 ->>Y125HN-T65HN-Y125N 9.607 9.383 125.715 3.00e+07 ga 470503 ->>Y125HN-L66HB2-Y125N 9.609 1.241 125.716 1.09e+07 ga 169794 ->>Y125HN-V124HA-Y125N 9.606 5.230 125.705 6.23e+07 ga 915875 ->>Y125HN-V124HB-Y125N 9.612 0.930 125.756 8.19e+06 ga 151078 ->>Y125HN-V124HG21-Y125N 9.606 0.104 125.705 4.50e+07 ga 365912 ->> Y125HN-HA-N 9.607 4.780 125.742 6.17e+06 ga 147938 ->> Y125HN-HB1-N 9.606 3.057 125.765 7.75e+05 ga 109801 ->> Y125HN-HB2-N 9.606 2.743 125.720 1.09e+07 ga 202370 ->>E126HN-Y125HA-E126N 9.037 4.775 124.659 6.73e+07 ga 1111675 ->>E126HN-Y125HB1-E126N 9.039 3.080 124.744 4.95e+06 ga 126180 ->>E126HN-V164HG21-E126N 9.041 0.965 124.680 3.15e+07 ga 455408 ->>E126HN-V164HN-E126N 9.037 8.444 124.714 1.53e+07 ga 243853 ->>Q127HN-Y64HA-Q127N 8.560 5.424 123.340 1.41e+07 ga 283319 ->>Q127HN-E126HA-Q127N 8.560 4.543 123.308 7.66e+07 ga 1114229 ->> Q127HN-HB2-N 8.561 1.676 123.350 3.01e+07 ga 250577 ->>D128HN-Q127HA-D128N 8.904 4.577 120.925 6.75e+07 ga 1263686 ->>D128HN-Q127HB1-D128N 8.909 2.293 120.992 9.09e+07 ga 403657 ->>D128HN-Q127HB2-D128N 8.910 1.703 121.041 2.85e+07 ga 243107 ->>D128HN-Q127HN-D128N 8.905 8.565 120.930 1.03e+07 ga 195879 ->> D128HN-HA-N 8.906 4.747 120.971 3.10e+07 ga 697060 ->> D128HN-HB1-N 8.904 2.788 120.932 2.31e+07 ga 475493 ->> D128HN-HB2-N 8.904 2.621 120.950 3.14e+07 ga 648629 ->>D128HN-R129HN-D128N 8.904 7.842 120.949 7.43e+07 ga 1774256 ->>D128HN-L160HD11-D128N 8.902 0.966 120.934 1.20e+07 ga 271655 ->>R129HN-Q127HA-R129N 7.854 4.582 117.175 2.25e+07 ga 369950 ->>R129HN-Q127HB1-R129N 7.852 2.322 117.203 9.18e+07 ga 615657 ->>R129HN-Q127HB2-R129N 7.854 1.689 117.231 1.14e+08 ga 702994 ->>R129HN-Q127HE21-R129N 7.852 7.200 117.170 8.10e+06 ga 245019 ->>R129HN-D128HA-R129N 7.853 4.778 117.194 3.71e+07 ga 671721 ->>R129HN-D128HB2-R129N 7.849 2.634 117.313 2.09e+07 ga 320162 ->>R129HN-D128HN-R129N 7.850 8.894 117.151 5.71e+07 ga 1544272 ->> R129HN-HG1-N 7.850 1.553 117.183 6.92e+07 ga 683839 ->>L131HN-Q127HE21-L131N 9.533 7.202 125.269 9.80e+06 ga 245221 ->>L131HN-P130HA-L131N 9.532 4.028 125.237 4.94e+07 ga 824048 ->>L131HN-P130HB1-L131N 9.530 2.130 125.240 1.64e+07 ga 190993 ->>L131HN-P130HB2-L131N 9.532 1.708 125.253 4.72e+07 ga 452792 ->> L131HN-HA-N 9.535 4.468 125.261 5.88e+06 ga 138856 ->> L131HN-HB1-N 9.530 1.413 125.232 3.43e+07 ga 313441 ->> L131HN-HB2-N 9.533 1.136 125.262 1.78e+07 ga 239409 ->> L131HN-HD11-N 9.532 0.844 125.258 4.32e+07 ga 212377 ->> L131HN-HD21-N 9.536 0.577 125.276 4.59e+06 ga 200390 ->>K132HN-L131HA-K132N 8.535 4.467 126.380 1.52e+08 ga 3057132 ->>K132HN-L131HB2-K132N 8.549 1.149 126.352 1.23e+07 ga 297663 ->>K132HN-L131HD11-K132N 8.542 0.841 126.422 2.06e+07 ga 382685 ->>C133HN-L103HD21-C133N 8.734 0.695 125.582 1.29e+07 ga 415946 ->>C133HN-K132HA-C133N 8.735 4.493 125.623 1.86e+08 ga 3491450 ->>C133HN-K132HB1-C133N 8.735 1.813 125.573 1.27e+07 ga 257205 ->>C133HN-K132HD#-C133N 8.737 1.641 125.606 2.37e+07 ga 352839 ->>C133HN-K132HG1-C133N 8.736 1.328 125.683 4.39e+06 ga 175246 ->> C133HN-HA-N 8.737 4.829 125.614 2.09e+07 ga 269256 ->> C133HN-HB1-N 8.735 3.773 125.582 1.88e+07 ga 349913 ->> C133HN-HB2-N 8.736 2.411 125.608 4.76e+07 ga 684102 ->>D134HN-L103HD21-D134N 8.200 0.689 122.173 7.10e+06 ga 178129 ->>D134HN-C133HB1-D134N 8.195 3.772 122.189 1.03e+07 ga 214986 ->> D134HN-HB1-N 8.202 2.922 122.197 1.01e+07 ga 262053 ->> D134HN-HB2-N 8.199 2.583 122.227 2.41e+07 ga 392774 ->>D134HN-E135HN-D134N 8.197 8.753 122.210 2.97e+07 ga 794050 ->>E135HN-L103HD11-E135N 8.770 0.921 126.561 1.23e+07 ga 91227 ->>E135HN-L103HD21-E135N 8.774 0.707 126.527 7.95e+06 ga 152315 ->>E135HN-C133HB1-E135N 8.771 3.765 126.469 5.13e+07 ga 337961 ->>E135HN-D134HN-E135N 8.772 8.191 126.517 4.08e+07 ga 974988 ->> E135HN-HA-N 8.772 4.125 126.497 2.29e+07 ga 440018 ->> E135HN-HB#-N 8.771 2.026 126.484 1.05e+08 ga 893865 ->> E135HN-HG2-N 8.771 2.564 126.519 6.01e+07 ga 418309 ->>I137HN-P136HA-I137N 7.937 4.292 119.625 1.33e+08 ga 2671660 ->> I137HN-HA-N 7.938 4.821 119.624 1.88e+07 ga 523007 ->> I137HN-HB-N 7.937 1.919 119.619 1.35e+08 ga 1803159 ->> I137HN-HD11-N 7.937 0.855 119.635 4.68e+07 ga 939619 ->> I137HN-HG1#-N 7.937 1.497 119.643 1.40e+08 ga 1848790 ->>L138HN-S104HA-L138N 9.419 5.174 130.030 1.07e+07 ga 178130 ->>L138HN-I137HA-L138N 9.417 4.815 130.034 9.25e+07 ga 1349947 ->>L138HN-I137HG21-L138N 9.418 0.837 130.027 7.90e+07 ga 695211 ->>L138HN-I137HN-L138N 9.421 7.932 130.129 1.70e+06 ga 118403 ->> L138HN-HB#-N 9.418 1.798 130.035 8.81e+07 ga 557544 ->>S139HN-L138HB#-S139N 8.825 1.810 122.907 3.51e+07 ga 509462 ->>S139HN-L138HD21-S139N 8.825 0.752 122.910 2.10e+07 ga 573174 ->> S139HN-HB1-N 8.821 4.218 122.908 3.22e+07 ga 469932 ->> N140HE21-HB1-NE2 7.534 3.179 108.649 1.29e+07 ga 151272 ->> N140HE21-HB2-NE2 7.531 2.130 108.693 6.77e+06 ga 175587 ->>N140HE21-HE22-NE2 7.535 6.784 108.743 9.85e+07 ga 1980137 ->> N140HE22-HB1-NE2 6.789 3.177 108.692 7.99e+06 ga 135610 ->> N140HE22-HB2-NE2 6.793 2.147 108.774 1.60e+07 ga 149079 ->>N140HE22-HE21-NE2 6.793 7.527 108.740 1.18e+08 ga 2216128 ->>N140HN-D105HB1-N140N 8.618 2.918 117.114 4.96e+06 ga 154968 ->>N140HN-D105HB2-N140N 8.619 2.465 117.090 1.21e+07 ga 185438 ->>N140HN-S139HA-N140N 8.622 4.764 117.075 8.13e+07 ga 1547315 ->>N140HN-S139HB2-N140N 8.620 4.006 117.059 3.72e+07 ga 794864 ->> N140HN-HA-N 8.621 4.448 117.098 2.65e+07 ga 331558 ->> N140HN-HB1-N 8.620 3.181 117.139 6.66e+06 ga 109724 ->> N140HN-HB2-N 8.624 2.147 117.118 9.97e+06 ga 176167 ->>N140HN-R141HN-N140N 8.621 7.962 117.096 4.40e+07 ga 1008643 ->>R141HN-S139HB1-R141N 7.970 4.220 115.415 1.75e+07 ga 368452 ->>R141HN-S139HB2-R141N 7.967 3.993 115.420 1.90e+07 ga 291156 ->>R141HN-N140HA-R141N 7.969 4.469 115.390 1.37e+07 ga 229888 ->>R141HN-N140HN-R141N 7.968 8.609 115.404 2.75e+07 ga 710999 ->> R141HN-HA-N 7.969 4.728 115.412 3.73e+07 ga 655761 ->> R141HN-HB1-N 7.969 2.254 115.393 2.96e+07 ga 332748 ->> R141HN-HB2-N 7.970 1.549 115.400 8.85e+07 ga 741986 ->> R141HN-HD#-N 7.968 3.228 115.384 3.08e+06 ga 110896 ->>R141HN-S142HN-R141N 7.968 6.937 115.414 6.17e+07 ga 1364768 ->>S142HN-N140HA-S142N 6.945 4.459 110.079 1.33e+07 ga 221394 ->>S142HN-R141HA-S142N 6.946 4.724 110.059 3.63e+07 ga 681143 ->>S142HN-R141HN-S142N 6.946 7.959 110.056 6.32e+07 ga 1735594 ->> S142HN-HA-N 6.947 4.921 110.088 2.03e+07 ga 577371 ->> S142HN-HB2-N 6.946 3.478 110.057 2.96e+07 ga 750615 ->>S142HN-L184HB2-S142N 6.946 1.536 110.068 9.11e+06 ga 231149 ->>S142HN-L184HD#-S142N 6.946 0.630 110.072 2.04e+07 ga 419470 ->>G143HN-S142HA-G143N 8.901 4.921 115.305 6.56e+07 ga 1328264 ->>G143HN-S142HB2-G143N 8.902 3.479 115.313 3.97e+06 ga 108341 ->>G143HN-S142HN-G143N 8.897 6.943 115.237 3.84e+06 ga 107636 ->> G143HN-HA1-N 8.901 4.347 115.312 4.65e+07 ga 574801 ->> G143HN-HA2-N 8.901 3.930 115.314 8.75e+07 ga 1281380 ->>G143HN-D144HN-G143N 8.901 8.298 115.318 5.16e+07 ga 1050380 ->>G143HN-L184HD#-G143N 8.904 0.615 115.347 1.05e+07 ga 170624 ->>D144HN-G143HA2-D144N 8.311 3.932 122.485 4.16e+07 ga 563517 ->>D144HN-G143HN-D144N 8.310 8.889 122.520 2.19e+07 ga 1112370 ->> D144HN-HA-N 8.304 4.229 122.447 1.02e+08 ga 1266585 ->> D144HN-HB1-N 8.308 2.517 122.487 6.16e+07 ga 1430764 ->> D144HN-HB2-N 8.311 2.188 122.388 3.88e+07 ga 670918 ->>H145HN-D144HB1-H145N 8.771 2.514 113.322 4.99e+06 ga 157157 ->>H145HN-D144HB2-H145N 8.772 2.188 113.310 1.40e+07 ga 332936 ->>H145HN-D144HN-H145N 8.770 8.301 113.329 1.86e+07 ga 333928 ->> H145HN-HB#-N 8.772 3.551 113.320 3.08e+07 ga 327131 ->>H145HN-R146HN-H145N 8.771 7.169 113.316 2.34e+07 ga 570818 ->>R146HN-H145HA-R146N 7.174 4.257 118.276 3.80e+07 ga 608506 ->>R146HN-H145HN-R146N 7.173 8.759 118.274 2.09e+07 ga 626914 ->> R146HN-HA-N 7.174 3.678 118.284 2.40e+07 ga 411378 ->> R146HN-HB1-N 7.174 0.554 118.295 3.21e+07 ga 539617 ->> R146HN-HB2-N 7.175 -0.849 118.266 1.75e+07 ga 254556 ->>R146HN-G147HN-R146N 7.174 8.279 118.288 4.40e+07 ga 1177071 ->>G147HN-W84HD1-G147N 8.284 6.869 108.038 1.38e+06 ga 171377 ->>G147HN-R146HB1-G147N 8.287 0.547 107.993 9.99e+06 ga 169532 ->>G147HN-R146HN-G147N 8.285 7.166 107.975 5.37e+07 ga 990700 ->> G147HN-HA1-N 8.288 4.817 108.005 3.08e+07 ga 422532 ->> G147HN-HA2-N 8.288 3.815 107.959 7.52e+07 ga 715408 ->>K148HN-W84HA-K148N 8.161 5.117 115.034 6.79e+06 ga 212306 ->>K148HN-G147HA1-K148N 8.159 4.822 114.972 2.34e+07 ga 262160 ->>K148HN-G147HA2-K148N 8.158 3.837 114.962 4.78e+07 ga 446901 ->> K148HN-HA-N 8.157 4.040 114.969 6.25e+07 ga 1010293 ->> K148HN-HB#-N 8.157 2.008 115.003 1.66e+07 ga 312499 ->> K148HN-HG2-N 8.157 1.467 114.946 2.53e+07 ga 222486 ->>K148HN-F149HN-K148N 8.160 9.798 115.000 1.54e+07 ga 388654 ->>F149HN-K148HA-F149N 9.808 4.037 123.867 2.36e+07 ga 415948 ->>F149HN-K148HB#-F149N 9.810 2.044 123.886 1.17e+08 ga 181120 ->>F149HN-K148HN-F149N 9.809 8.150 123.846 2.64e+07 ga 530962 ->> F149HN-HA-N 9.809 4.364 123.891 1.71e+07 ga 320814 ->> F149HN-HB1-N 9.808 3.021 123.880 3.29e+07 ga 501193 ->> F149HN-HB2-N 9.808 2.739 123.879 4.09e+07 ga 552538 ->>K150HN-F149HA-K150N 7.281 4.362 124.601 1.22e+08 ga 2561836 ->>K150HN-F149HB1-K150N 7.283 3.017 124.625 6.50e+06 ga 206886 ->> K150HN-HA-N 7.282 4.648 124.575 1.69e+07 ga 316582 ->> K150HN-HB#-N 7.281 1.621 124.597 8.41e+07 ga 894526 ->>K150HN-S153HB#-K150N 7.280 3.845 124.590 7.96e+06 ga 158274 ->>K150HN-S153HN-K150N 7.280 6.737 124.593 1.12e+07 ga 295024 ->>V151HN-K150HA-V151N 10.081 4.665 132.029 3.17e+08 ga 543147 ->> V151HN-HA-N 10.070 3.822 132.205 1.34e+07 ga 226655 ->> V151HN-HB-N 10.071 2.434 132.205 1.82e+07 ga 260753 ->> V151HN-HG21-N 10.069 1.334 132.183 5.05e+07 ga 580441 ->>V151HN-A152HN-V151N 10.067 9.751 132.116 1.07e+07 ga 222924 ->>V151HN-S153HN-V151N 10.070 6.720 132.174 1.08e+07 ga 218507 ->>A152HN-V151HA-A152N 9.744 3.843 124.890 5.93e+06 ga 143400 ->> A152HN-HA-N 9.743 4.189 124.835 1.80e+07 ga 195535 ->> A152HN-HB1-N 9.744 1.449 124.827 1.44e+08 ga 991359 ->>A152HN-S153HN-A152N 9.744 6.749 124.841 2.19e+07 ga 516694 ->>S153HN-K150HB#-S153N 6.760 1.609 111.420 8.69e+07 ga 1099001 ->>S153HN-A152HB1-S153N 6.760 1.496 111.410 1.26e+08 ga 959277 ->>S153HN-A152HN-S153N 6.761 9.731 111.428 1.53e+07 ga 441972 ->> S153HN-HA-N 6.760 4.180 111.431 3.28e+07 ga 688835 ->> S153HN-HB#-N 6.760 3.857 111.418 9.88e+07 ga 1607457 ->>S153HN-F154HB#-S153N 6.758 2.890 111.363 1.99e+06 ga 108532 ->>S153HN-F154HN-S153N 6.769 8.059 111.691 1.91e+08 ga 1148238 ->>F154HN-K150HB#-F154N 8.091 1.608 126.292 8.06e+06 ga 308074 ->>F154HN-V151HG11-F154N 8.092 1.498 126.305 1.59e+07 ga 269278 ->>F154HN-S153HA-F154N 8.095 4.176 126.396 1.51e+07 ga 283298 ->>F154HN-S153HB#-F154N 8.093 3.866 126.309 8.96e+07 ga 1292466 ->>F154HN-S153HN-F154N 8.092 6.749 126.313 6.40e+07 ga 1288539 ->> F154HN-HB#-N 8.091 2.891 126.317 9.78e+07 ga 1156987 ->>F154HN-R155HN-F154N 8.094 9.029 126.336 1.19e+07 ga 389447 ->>R155HN-S153HA-R155N 9.030 4.184 118.550 3.29e+06 ga 145501 ->>R155HN-F154HB#-R155N 9.032 2.874 118.527 4.28e+07 ga 428703 ->>R155HN-F154HN-R155N 9.033 8.084 118.512 1.11e+07 ga 375430 ->> R155HN-HB1-N 9.032 1.195 118.498 2.53e+07 ga 306200 ->> R155HN-HG#-N 9.033 2.288 118.482 1.13e+07 ga 158221 ->>R155HN-K157HZ-R155N 9.030 6.758 118.483 5.14e+06 ga 161002 ->>K156HN-S153HA-K156N 7.554 4.182 121.282 2.62e+07 ga 297914 ->>K156HN-R155HG#-K156N 7.554 2.283 121.294 2.48e+07 ga 180004 ->>K156HN-R155HN-K156N 7.551 9.021 121.217 7.99e+06 ga 275146 ->> K156HN-HA-N 7.552 4.030 121.283 2.72e+07 ga 323922 ->> K156HN-HB#-N 7.553 1.770 121.203 1.06e+08 ga 956203 ->> K156HN-HE2-N 7.550 2.746 121.151 3.19e+07 ga 184438 ->>K156HN-K157HN-K156N 7.551 7.950 121.224 2.04e+07 ga 414012 ->>K157HN-F154HA-K157N 7.957 3.926 126.310 4.53e+07 ga 258920 ->>K157HN-K156HN-K157N 7.956 7.544 126.283 3.28e+07 ga 782903 ->> K157HN-HA-N 7.957 3.702 126.284 3.64e+07 ga 680819 ->> K157HN-HB1-N 7.956 1.807 126.280 1.23e+08 ga 1184860 ->> K157HN-HB2-N 7.955 1.635 126.287 1.12e+08 ga 1076113 ->>K157HN-Y158HN-K157N 7.956 6.478 126.289 3.04e+07 ga 769060 ->>Y158HN-K157HA-Y158N 6.481 3.714 115.060 2.96e+07 ga 415629 ->>Y158HN-K157HG1-Y158N 6.484 0.864 115.026 7.14e+06 ga 115233 ->>Y158HN-K157HN-Y158N 6.479 7.948 115.055 2.34e+07 ga 645171 ->> Y158HN-HA-N 6.480 4.294 115.045 2.01e+07 ga 450174 ->> Y158HN-HB1-N 6.480 3.394 115.052 1.61e+07 ga 352287 ->> Y158HN-HB2-N 6.479 1.825 115.062 1.18e+08 ga 1093166 ->>Y158HN-E159HN-Y158N 6.480 7.722 115.067 3.24e+07 ga 790801 ->>E159HN-K157HB1-E159N 7.734 1.822 113.417 6.65e+06 ga 167946 ->>E159HN-Y158HA-E159N 7.732 4.297 113.375 1.12e+07 ga 261069 ->>E159HN-Y158HN-E159N 7.731 6.478 113.420 3.96e+07 ga 884248 ->> E159HN-HA-N 7.730 3.786 113.422 1.40e+08 ga 1826365 ->> E159HN-HB#-N 7.731 2.204 113.429 1.01e+08 ga 1244992 ->>E159HN-L160HB1-E159N 7.733 1.678 113.467 9.43e+06 ga 178408 ->>E159HN-L160HN-E159N 7.731 8.399 113.424 2.77e+07 ga 645464 ->>L160HN-K156HA-L160N 8.411 4.036 118.947 2.26e+06 ga 191461 ->>L160HN-Y158HN-L160N 8.406 6.483 118.970 6.90e+06 ga 204779 ->>L160HN-E159HA-L160N 8.408 3.787 118.967 3.61e+07 ga 606492 ->>L160HN-E159HB#-L160N 8.410 2.207 118.897 2.68e+07 ga 237222 ->>L160HN-E159HN-L160N 8.406 7.721 118.961 3.50e+07 ga 904174 ->> L160HN-HA-N 8.406 4.631 118.965 1.40e+07 ga 222735 ->> L160HN-HB1-N 8.411 1.654 118.978 1.26e+08 ga 1265598 ->> L160HN-HD11-N 8.408 0.986 118.987 3.05e+07 ga 302898 ->> L160HN-HD21-N 8.408 0.699 118.916 8.73e+06 ga 187793 ->>R161HN-L160HA-R161N 9.071 4.630 124.505 4.91e+07 ga 791176 ->> R161HN-HA-N 9.072 4.150 124.442 1.07e+07 ga 246942 ->>A162HN-R161HB1-A162N 7.569 2.150 118.331 6.54e+07 ga 1193760 ->>A162HN-R161HB2-A162N 7.569 1.871 118.327 1.21e+08 ga 1107614 ->>A162HN-R161HD2-A162N 7.567 3.216 118.343 3.93e+06 ga 146645 ->>A162HN-R161HN-A162N 7.568 9.064 118.353 2.05e+06 ga 118560 ->> A162HN-HA-N 7.569 4.146 118.331 7.81e+07 ga 1493385 ->> A162HN-HB1-N 7.570 1.262 118.336 1146956 ->>V164HN-Y125HA-V164N 8.456 4.783 121.642 1.81e+07 ga 276302 ->>V164HN-P163HA-V164N 8.445 3.874 121.577 5.23e+07 ga 831127 ->> V164HN-HA-N 8.447 4.195 121.610 1.68e+07 ga 221287 ->> V164HN-HB-N 8.451 2.317 121.646 8.54e+06 ga 157533 ->>V164HN-A165HN-V164N 8.445 7.386 121.579 4.35e+07 ga 744718 ->>A165HN-V124HN-A165N 7.394 8.142 119.913 8.94e+06 ga 316471 ->>A165HN-P163HA-A165N 7.395 3.877 119.867 9.98e+06 ga 235347 ->>A165HN-V164HA-A165N 7.393 4.213 119.909 9.60e+06 ga 163275 ->>A165HN-V164HG21-A165N 7.393 0.932 119.856 1.27e+08 ga 908339 ->>A165HN-V164HN-A165N 7.396 8.437 119.909 3.89e+07 ga 939221 ->> A165HN-HA-N 7.396 5.731 119.945 6.19e+06 ga 124244 ->> A165HN-HB1-N 7.398 0.421 119.916 2.16e+07 ga 289611 ->>G166HN-P21HB2-G166N 7.407 1.221 104.604 2.24e+07 ga 255442 ->>G166HN-P21HG2-G166N 7.412 0.852 104.609 3.85e+07 ga 383956 ->>G166HN-P24HA-G166N 7.412 4.794 104.584 1.77e+07 ga 274457 ->>G166HN-L25HB1-G166N 7.410 1.388 104.606 2.04e+07 ga 327898 ->>G166HN-A165HA-G166N 7.410 5.731 104.614 3.39e+07 ga 500542 ->>G166HN-A165HB1-G166N 7.410 0.452 104.603 3.76e+07 ga 352373 ->> G166HN-HA1-N 7.407 4.588 104.582 1.24e+07 ga 177293 ->> G166HN-HA2-N 7.410 4.191 104.630 1.04e+07 ga 199673 ->>T167HN-L25HD21-T167N 9.764 0.446 113.867 6.97e+06 ga 110094 ->>T167HN-W122HN-T167N 9.763 8.571 113.812 1.52e+07 ga 248986 ->>T167HN-G166HA1-T167N 9.763 4.580 113.784 2.92e+07 ga 447113 ->>T167HN-G166HA2-T167N 9.763 4.191 113.805 2.04e+07 ga 332577 ->> T167HN-HA-N 9.763 4.777 113.823 2.84e+07 ga 371239 ->> T167HN-HG21-N 9.763 1.334 113.785 4.21e+07 ga 407076 ->>T167HN-C168HB1-T167N 9.765 2.995 113.844 1.56e+07 ga 157025 ->>C168HN-L37HA-C168N 8.932 4.289 121.970 1.02e+07 ga 240948 ->>C168HN-L37HD21-C168N 8.929 1.204 122.008 1.08e+08 ga 893286 ->>C168HN-T167HA-C168N 8.934 4.776 121.986 4.53e+07 ga 732840 ->> C168HN-HA-N 8.930 5.965 121.954 6.00e+06 ga 154149 ->> C168HN-HB2-N 8.931 2.133 121.981 1.02e+07 ga 181174 ->>C168HN-Y169HN-C168N 8.935 9.221 121.978 2.51e+06 ga 158209 ->>Y169HN-Y120HN-Y169N 9.237 8.518 127.527 1.07e+07 ga 354113 ->>Y169HN-C168HA-Y169N 9.237 5.961 127.524 6.59e+07 ga 1080563 ->>Y169HN-C168HB1-Y169N 9.235 2.993 127.511 1.28e+07 ga 216390 ->>Y169HN-C168HN-Y169N 9.241 8.925 127.547 1.27e+07 ga 234203 ->> Y169HN-HA-N 9.236 5.658 127.501 1.10e+07 ga 238190 ->>Y169HN-Q170HE21-Y169N 9.239 6.793 127.550 5.18e+06 ga 114470 ->>Q170HN-V40HA-Q170N 9.356 4.781 120.381 1.72e+07 ga 258006 ->>Q170HN-R119HB1-Q170N 9.356 1.782 120.397 5.60e+06 ga 202362 ->>Q170HN-Y169HA-Q170N 9.355 5.646 120.391 3.13e+07 ga 564973 ->>Q170HN-Y169HB2-Q170N 9.355 3.011 120.414 7.33e+06 ga 174317 ->> Q170HN-HB1-N 9.353 2.088 120.449 1.73e+07 ga 366002 ->> Q170HN-HB2-N 9.354 1.702 120.371 1.09e+07 ga 199041 ->> Q170HN-HE21-N 9.358 6.795 120.350 8.63e+06 ga 166337 ->>A171HN-L117HD#-A171N 8.462 0.820 118.680 1.97e+07 ga 197832 ->>A171HN-H118HN-A171N 8.462 9.169 118.676 1.75e+07 ga 342020 ->>A171HN-Q170HA-A171N 8.461 5.971 118.695 4.14e+07 ga 583515 ->>A171HN-Q170HB1-A171N 8.458 2.124 118.693 2.84e+07 ga 263594 ->> A171HN-HB1-N 8.457 1.299 118.739 2.25e+07 ga 242511 ->>E172HN-L117HB1-E172N 8.981 1.738 120.020 1.52e+07 ga 123259 ->>E172HN-L117HD#-E172N 8.981 0.826 120.018 4.72e+07 ga 269186 ->>E172HN-A171HA-E172N 8.980 5.195 120.002 5.13e+07 ga 823989 ->>E172HN-A171HB1-E172N 8.980 1.306 120.021 4.24e+07 ga 442003 ->> E172HN-HA-N 8.978 5.007 119.969 3.33e+07 ga 253542 ->> E172HN-HG#-N 8.979 2.246 120.028 3.38e+07 ga 510288 ->>W173HN-E172HA-W173N 8.241 4.974 118.795 8.69e+06 ga 155310 ->>W173HN-E172HB#-W173N 8.236 1.746 118.766 3.47e+07 ga 231253 ->>W173HN-E172HG#-W173N 8.237 2.199 118.769 2.31e+07 ga 261003 ->> W173HN-HA-N 8.242 3.745 118.793 1.50e+07 ga 207914 ->> W173HN-HB#-N 8.238 3.182 118.779 5.54e+07 ga 506660 ->>D174HN-W173HA-D174N 6.439 3.735 125.017 6.10e+07 ga 892268 ->> D174HN-HA-N 6.440 4.021 125.049 2.31e+07 ga 303458 ->>D175HN-D174HA-D175N 7.457 4.021 111.177 4.78e+07 ga 944682 ->>D175HN-D174HB#-D175N 7.457 3.008 111.169 1.18e+08 ga 1473393 ->> D175HN-HA-N 7.457 3.529 111.168 3.00e+07 ga 648798 ->> D175HN-HB1-N 7.457 2.687 111.151 4.13e+07 ga 681788 ->> D175HN-HB2-N 7.460 2.564 111.151 9.29e+06 ga 624134 ->>D175HN-Y176HN-D175N 7.458 8.284 111.179 6.74e+06 ga 230256 ->>Y176HN-D175HA-Y176N 8.297 3.505 122.365 2.66e+07 ga 283670 ->> Y176HN-HB1-N 8.287 3.123 122.280 3.15e+07 ga 791538 ->> Y176HN-HB2-N 8.288 2.828 122.307 3.41e+07 ga 730034 ->>Y176HN-V177HN-Y176N 8.287 7.347 122.291 5.38e+07 ga 1178244 ->>V177HN-Y176HA-V177N 7.350 4.267 119.768 6.04e+06 ga 117786 ->>V177HN-Y176HN-V177N 7.348 8.280 119.724 3.08e+07 ga 755124 ->>V177HN-P178HD1-V177N 7.347 3.546 119.715 1.87e+07 ga 386561 ->>V177HN-P178HD2-V177N 7.348 3.365 119.673 2.17e+07 ga 271632 ->>V177HN-P178HG#-V177N 7.350 2.322 119.641 8.64e+06 ga 119885 ->>K179HN-P178HA-K179N 7.087 4.271 117.106 1.00e+07 ga 274407 ->>K179HN-P178HD2-K179N 7.091 3.358 117.099 7.24e+06 ga 143775 ->>K179HN-P178HG#-K179N 7.089 2.308 117.118 1.20e+07 ga 191485 ->> K179HN-HA-N 7.088 3.952 117.097 3.03e+07 ga 559835 ->> K179HN-HB#-N 7.087 1.689 117.099 1.44e+08 ga 1481029 ->> K179HN-HG#-N 7.087 1.404 117.084 4.29e+07 ga 573628 ->> L180HN-HA-N 7.190 3.877 125.102 4.25e+07 ga 571185 ->> L180HN-HB1-N 7.190 1.615 125.081 1.19e+08 ga 1027600 ->> L180HN-HB2-N 7.190 1.108 125.082 5.78e+07 ga 833068 ->>L180HN-Y181HB1-L180N 7.191 3.044 125.102 1.78e+07 ga 391379 ->>L180HN-Y181HN-L180N 7.190 8.055 125.105 2.13e+07 ga 562376 ->>Y181HN-L180HA-Y181N 8.062 3.882 117.236 1.47e+07 ga 296654 ->>Y181HN-L180HB1-Y181N 8.064 1.593 117.304 4.30e+07 ga 421683 ->>Y181HN-L180HB2-Y181N 8.064 1.091 117.287 3.32e+07 ga 441739 ->>Y181HN-L180HN-Y181N 8.062 7.165 117.288 8.19e+07 ga 691700 ->> Y181HN-HA-N 8.062 4.029 117.289 3.54e+07 ga 648324 ->> Y181HN-HB1-N 8.063 3.050 117.306 4.42e+07 ga 742417 ->> Y181HN-HB2-N 8.062 2.885 117.291 4.45e+07 ga 727325 ->>Y181HN-E182HN-Y181N 8.064 7.692 117.305 5.14e+07 ga 809456 ->>E182HN-Y181HB1-E182N 7.693 3.048 121.506 8.94e+06 ga 256063 ->>E182HN-Y181HB2-E182N 7.695 2.888 121.501 1.38e+07 ga 193833 ->>E182HN-Y181HN-E182N 7.693 8.056 121.499 2.26e+07 ga 337072 ->> E182HN-HA-N 7.692 4.056 121.516 1.23e+08 ga 1348556 ->>Q183HE21-HE22-NE2 7.726 7.425 112.742 1.35e+08 ga 2462042 ->> Q183HE21-HG#-NE2 7.725 2.380 112.599 6.91e+07 ga 536213 ->>Q183HE22-HE21-NE2 7.436 7.717 112.734 8.58e+07 ga 1982936 ->> Q183HE22-HG#-NE2 7.439 2.364 112.738 3.16e+07 ga 336613 ->>Q183HN-L180HA-Q183N 7.777 3.882 123.318 1.82e+07 ga 476522 ->> Q183HN-HA-N 7.776 4.122 123.292 5.97e+07 ga 1115592 ->>L184HN-Y181HA-L184N 7.903 4.014 117.515 5.69e+07 ga 746227 ->>L184HN-Q183HG#-L184N 7.906 2.364 117.510 3.90e+08 ga 742994 ->> L184HN-HA-N 7.901 3.899 117.500 1.30e+07 ga 765785 ->> L184HN-HB1-N 7.908 1.688 117.401 1.31e+08 ga 1328035 ->>L184HN-S185HN-L184N 7.903 7.569 117.519 7.20e+07 ga 1170503 ->>S185HN-L184HB1-S185N 7.563 1.684 113.874 1.94e+07 ga 320493 ->> S185HN-HA-N 7.562 4.571 113.899 4.03e+07 ga 1162561 ->> S185HN-HB#-N 7.562 4.054 113.903 1.87e+08 ga 2718196 ->>S185HN-G186HN-S185N 7.561 7.934 113.893 9.17e+07 ga 2287685 ->>G186HN-S185HA-G186N 7.963 4.577 111.193 1.13e+07 ga 377363 ->>G186HN-S185HN-G186N 7.964 7.558 111.217 1.12e+08 ga 2223641 ->> G186HN-HA1-N 7.965 4.126 111.230 2.27e+08 ga 2210401 ->> G186HN-HA2-N 7.964 3.973 111.207 1.48e+08 ga 2849479 ->>G186HN-K187HN-G186N 7.964 7.655 111.222 1.14e+08 ga 1998317 ->>K187HN-G186HN-K187N 7.677 7.976 125.802 1.07e+07 ga 1050342 ->> K187HN-HA-N 7.678 4.181 125.801 9.95e+07 ga 2360576 ->> K187HN-HB2-N 7.679 1.612 125.812 1.12e+08 ga 1545018 ->>; ->> ->> loop_ ->> _Spectral_peak_software.Software_ID ->> _Spectral_peak_software.Software_label ->> _Spectral_peak_software.Method_ID ->> _Spectral_peak_software.Method_label ->> _Spectral_peak_software.Entry_ID ->> _Spectral_peak_software.Spectral_peak_list_ID ->> ->> 1 $CNS . . 17382 1 ->> ->> stop_ ->> ->>save_ ->> -; - -save_ - diff --git a/train_model/shifts/bmr17415.str.corr b/train_model/shifts/bmr17415.str.corr deleted file mode 100644 index a8fd206..0000000 --- a/train_model/shifts/bmr17415.str.corr +++ /dev/null @@ -1,2148 +0,0 @@ -data_17415 - -#Corrected using PDB structure: 1T85A -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 69 Q CA 51.86 59.15 -#128 E CA 54.66 59.91 -#162 I CA 57.46 64.28 -#179 Y CA 55.36 60.70 -#242 C CA 50.16 62.60 -#301 L CA 61.16 55.32 -#360 Q CA 50.06 59.04 -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 29 Y CB 32.78 39.13 -# 90 R CB 35.58 29.78 -#184 M CB 40.98 32.63 -#242 C CB 42.18 28.23 -#261 M CB 37.58 31.51 -#270 H CB 35.18 28.77 -#344 K CB 35.28 29.73 -#357 C CB 60.68 31.57 -#381 F CB 32.38 40.74 -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -#269 E N 135.01 116.58 -#320 L N 113.61 125.93 -#359 G N 118.21 105.31 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -#269 E H 10.46 8.07 -#279 E H 10.21 8.16 -#349 T H 12.02 8.43 -#357 C H 4.24 8.68 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A 1.26 1.58 N/A -0.49 0.20 -# -#bmr17415.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr17415.str file): -#HA CA CB CO N HN -#N/A +1.42 +1.42 N/A -0.49 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A +/-0.12 +/-0.15 N/A +/-0.25 +/-0.05 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A 0.937 0.978 N/A 0.801 0.564 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A 1.038 1.182 N/A 2.075 0.437 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Reduced and CO-bound cytochrome P450cam (CYP101A1) -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Pochapsky Thomas C. . - 2 Pochapsky Susan S. . - 3 Dang Marina . . - 4 Asciutto Eliana . . - 5 Madura Jeffry . . - - stop_ - - _BMRB_accession_number 17415 - _BMRB_flat_file_name bmr17415.str - _Entry_type original - _Submission_date 2011-01-19 - _Accession_date 2011-01-19 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details . - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - "1H chemical shifts" 298 - "13C chemical shifts" 596 - "15N chemical shifts" 295 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2011-02-23 original author . - - stop_ - - loop_ - _Related_BMRB_accession_number - _Relationship - - 5759 'oxidized CYP101A1' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title 'Experimentally Restrained Molecular Dynamics Simulations for Characterizing the Open States of Cytochrome P450(cam).' - _Citation_status published - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID 21265500 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Asciutto Eliana K. . - 2 Dang Marina . . - 3 Pochapsky 'Susan Sondej' . . - 4 Madura Jeffry D. . - 5 Pochapsky Thomas C. . - - stop_ - - _Journal_abbreviation Biochemistry - _Journal_name_full Biochemistry - _Journal_volume . - _Journal_issue . - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first . - _Page_last . - _Year 2011 - _Details . - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name 'cytochrome P450cam' - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - 'cytochrome P450cam' $entity_1 - CAM $CAM - 'PROTOPORPHYRIN IX CONTAINING FE' $HEM - - stop_ - - _System_molecular_weight . - _System_physical_state native - _System_oligomer_state ? - _System_paramagnetic no - _System_thiol_state . - _Database_query_date . - _Details . - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_entity_1 - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common entity_1 - _Molecular_mass 45643.371 - _Mol_thiol_state . - _Details . - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 405 - _Mol_residue_sequence -; -NLAPLPPHVPEHLVFDFDMY -NPSNLSAGVQEAWAVLQESN -VPDLVWTRCNGGHWIATRGQ -LIREAYEDYRHFSSECPFIP -REAGEAYDFIPTSMDPPEQR -QFRALANQVVGMPVVDKLEN -RIQELACSLIESLRPQGQCN -FTEDYAEPFPIRIFMLLAGL -PEEDIPHLKYLTDQMTRPDG -SMTFAEAKEALYDYLIPIIE -QRRQKPGTDAISIVANGQVN -GRPITSDEAKRMCGLLLVGG -LDTVVNFLSFSMEFLAKSPE -HRQELIERPERIPAACEELL -RRFSLVADGRILTSDYEFHG -VQLKKGDQILLPQMLSGLDE -RENACPMHVDFSRQKVSHTT -FGHGSHLCLGQHLARREIIV -TLKEWLTRIPDFSIAPGAQI -QHKSGIVSGVQALPLVWDPA -TTKAV -; - - loop_ - _Residue_seq_code - _Residue_author_seq_code - _Residue_label - - 1 2 THR 2 3 GLU 3 4 THR 4 5 ILE 5 6 GLN - 6 7 SER 7 8 ASN 8 9 ALA 9 10 ASN 10 11 LEU - 11 12 ALA 12 13 PRO 13 14 LEU 14 15 PRO 15 16 PRO - 16 17 HIS 17 18 VAL 18 19 PRO 19 20 GLU 20 21 HIS - 21 22 LEU 22 23 VAL 23 24 PHE 24 25 ASP 25 26 PHE - 26 27 ASP 27 28 MET 28 29 TYR 29 30 ASN 30 31 PRO - 31 32 SER 32 33 ASN 33 34 LEU 34 35 SER 35 36 ALA - 36 37 GLY 37 38 VAL 38 39 GLN 39 40 GLU 40 41 ALA - 41 42 TRP 42 43 ALA 43 44 VAL 44 45 LEU 45 46 GLN - 46 47 GLU 47 48 SER 48 49 ASN 49 50 VAL 50 51 PRO - 51 52 ASP 52 53 LEU 53 54 VAL 54 55 TRP 55 56 THR - 56 57 ARG 57 58 CYS 58 59 ASN 59 60 GLY 60 61 GLY - 61 62 HIS 62 63 TRP 63 64 ILE 64 65 ALA 65 66 THR - 66 67 ARG 67 68 GLY 68 69 GLN 69 70 LEU 70 71 ILE - 71 72 ARG 72 73 GLU 73 74 ALA 74 75 TYR 75 76 GLU - 76 77 ASP 77 78 TYR 78 79 ARG 79 80 HIS 80 81 PHE - 81 82 SER 82 83 SER 83 84 GLU 84 85 CYS 85 86 PRO - 86 87 PHE 87 88 ILE 88 89 PRO 89 90 ARG 90 91 GLU - 91 92 ALA 92 93 GLY 93 94 GLU 94 95 ALA 95 96 TYR - 96 97 ASP 97 98 PHE 98 99 ILE 99 100 PRO 100 101 THR - 101 102 SER 102 103 MET 103 104 ASP 104 105 PRO 105 106 PRO - 106 107 GLU 107 108 GLN 108 109 ARG 109 110 GLN 110 111 PHE - 111 112 ARG 112 113 ALA 113 114 LEU 114 115 ALA 115 116 ASN - 116 117 GLN 117 118 VAL 118 119 VAL 119 120 GLY 120 121 MET - 121 122 PRO 122 123 VAL 123 124 VAL 124 125 ASP 125 126 LYS - 126 127 LEU 127 128 GLU 128 129 ASN 129 130 ARG 130 131 ILE - 131 132 GLN 132 133 GLU 133 134 LEU 134 135 ALA 135 136 CYS - 136 137 SER 137 138 LEU 138 139 ILE 139 140 GLU 140 141 SER - 141 142 LEU 142 143 ARG 143 144 PRO 144 145 GLN 145 146 GLY - 146 147 GLN 147 148 CYS 148 149 ASN 149 150 PHE 150 151 THR - 151 152 GLU 152 153 ASP 153 154 TYR 154 155 ALA 155 156 GLU - 156 157 PRO 157 158 PHE 158 159 PRO 159 160 ILE 160 161 ARG - 161 162 ILE 162 163 PHE 163 164 MET 164 165 LEU 165 166 LEU - 166 167 ALA 167 168 GLY 168 169 LEU 169 170 PRO 170 171 GLU - 171 172 GLU 172 173 ASP 173 174 ILE 174 175 PRO 175 176 HIS - 176 177 LEU 177 178 LYS 178 179 TYR 179 180 LEU 180 181 THR - 181 182 ASP 182 183 GLN 183 184 MET 184 185 THR 185 186 ARG - 186 187 PRO 187 188 ASP 188 189 GLY 189 190 SER 190 191 MET - 191 192 THR 192 193 PHE 193 194 ALA 194 195 GLU 195 196 ALA - 196 197 LYS 197 198 GLU 198 199 ALA 199 200 LEU 200 201 TYR - 201 202 ASP 202 203 TYR 203 204 LEU 204 205 ILE 205 206 PRO - 206 207 ILE 207 208 ILE 208 209 GLU 209 210 GLN 210 211 ARG - 211 212 ARG 212 213 GLN 213 214 LYS 214 215 PRO 215 216 GLY - 216 217 THR 217 218 ASP 218 219 ALA 219 220 ILE 220 221 SER - 221 222 ILE 222 223 VAL 223 224 ALA 224 225 ASN 225 226 GLY - 226 227 GLN 227 228 VAL 228 229 ASN 229 230 GLY 230 231 ARG - 231 232 PRO 232 233 ILE 233 234 THR 234 235 SER 235 236 ASP - 236 237 GLU 237 238 ALA 238 239 LYS 239 240 ARG 240 241 MET - 241 242 CYS 242 243 GLY 243 244 LEU 244 245 LEU 245 246 LEU - 246 247 VAL 247 248 GLY 248 249 GLY 249 250 LEU 250 251 ASP - 251 252 THR 252 253 VAL 253 254 VAL 254 255 ASN 255 256 PHE - 256 257 LEU 257 258 SER 258 259 PHE 259 260 SER 260 261 MET - 261 262 GLU 262 263 PHE 263 264 LEU 264 265 ALA 265 266 LYS - 266 267 SER 267 268 PRO 268 269 GLU 269 270 HIS 270 271 ARG - 271 272 GLN 272 273 GLU 273 274 LEU 274 275 ILE 275 276 GLU - 276 277 ARG 277 278 PRO 278 279 GLU 279 280 ARG 280 281 ILE - 281 282 PRO 282 283 ALA 283 284 ALA 284 285 CYS 285 286 GLU - 286 287 GLU 287 288 LEU 288 289 LEU 289 290 ARG 290 291 ARG - 291 292 PHE 292 293 SER 293 294 LEU 294 295 VAL 295 296 ALA - 296 297 ASP 297 298 GLY 298 299 ARG 299 300 ILE 300 301 LEU - 301 302 THR 302 303 SER 303 304 ASP 304 305 TYR 305 306 GLU - 306 307 PHE 307 308 HIS 308 309 GLY 309 310 VAL 310 311 GLN - 311 312 LEU 312 313 LYS 313 314 LYS 314 315 GLY 315 316 ASP - 316 317 GLN 317 318 ILE 318 319 LEU 319 320 LEU 320 321 PRO - 321 322 GLN 322 323 MET 323 324 LEU 324 325 SER 325 326 GLY - 326 327 LEU 327 328 ASP 328 329 GLU 329 330 ARG 330 331 GLU - 331 332 ASN 332 333 ALA 333 334 CYS 334 335 PRO 335 336 MET - 336 337 HIS 337 338 VAL 338 339 ASP 339 340 PHE 340 341 SER - 341 342 ARG 342 343 GLN 343 344 LYS 344 345 VAL 345 346 SER - 346 347 HIS 347 348 THR 348 349 THR 349 350 PHE 350 351 GLY - 351 352 HIS 352 353 GLY 353 354 SER 354 355 HIS 355 356 LEU - 356 357 CYS 357 358 LEU 358 359 GLY 359 360 GLN 360 361 HIS - 361 362 LEU 362 363 ALA 363 364 ARG 364 365 ARG 365 366 GLU - 366 367 ILE 367 368 ILE 368 369 VAL 369 370 THR 370 371 LEU - 371 372 LYS 372 373 GLU 373 374 TRP 374 375 LEU 375 376 THR - 376 377 ARG 377 378 ILE 378 379 PRO 379 380 ASP 380 381 PHE - 381 382 SER 382 383 ILE 383 384 ALA 384 385 PRO 385 386 GLY - 386 387 ALA 387 388 GLN 388 389 ILE 389 390 GLN 390 391 HIS - 391 392 LYS 392 393 SER 393 394 GLY 394 395 ILE 395 396 VAL - 396 397 SER 397 398 GLY 398 399 VAL 399 400 GLN 400 401 ALA - 401 402 LEU 402 403 PRO 403 404 LEU 404 405 VAL 405 406 TRP - 406 407 ASP 407 408 PRO 408 409 ALA 409 410 THR 410 411 THR - 411 412 LYS 412 413 ALA 413 414 VAL - - stop_ - - _Sequence_homology_query_date . - _Sequence_homology_query_revised_last_date . - -save_ - - - ############# - # Ligands # - ############# - -save_HEM - _Saveframe_category ligand - - _Mol_type non-polymer - _Name_common "HEM (PROTOPORPHYRIN IX CONTAINING FE)" - _BMRB_code . - _PDB_code HEM - _Molecular_mass 616.487 - _Mol_charge 0 - _Mol_paramagnetic . - _Mol_aromatic yes - _Details -; -Information obtained from PDB's Chemical Component Dictionary -at http://wwpdb-remediation.rutgers.edu/downloads.html -Downloaded on Thu Feb 10 12:38:22 2011 -; - - loop_ - _Atom_name - _PDB_atom_name - _Atom_type - _Atom_chirality - _Atom_charge - _Atom_oxidation_number - _Atom_unpaired_electrons - - CHA CHA C . 0 . ? - CHB CHB C . 0 . ? - CHC CHC C . 0 . ? - CHD CHD C . 0 . ? - C1A C1A C . 0 . ? - C2A C2A C . 0 . ? - C3A C3A C . 0 . ? - C4A C4A C . 0 . ? - CMA CMA C . 0 . ? - CAA CAA C . 0 . ? - CBA CBA C . 0 . ? - CGA CGA C . 0 . ? - O1A O1A O . 0 . ? - O2A O2A O . 0 . ? - C1B C1B C . 0 . ? - C2B C2B C . 0 . ? - C3B C3B C . 0 . ? - C4B C4B C . 0 . ? - CMB CMB C . 0 . ? - CAB CAB C . 0 . ? - CBB CBB C . 0 . ? - C1C C1C C . 0 . ? - C2C C2C C . 0 . ? - C3C C3C C . 0 . ? - C4C C4C C . 0 . ? - CMC CMC C . 0 . ? - CAC CAC C . 0 . ? - CBC CBC C . 0 . ? - C1D C1D C . 0 . ? - C2D C2D C . 0 . ? - C3D C3D C . 0 . ? - C4D C4D C . 0 . ? - CMD CMD C . 0 . ? - CAD CAD C . 0 . ? - CBD CBD C . 0 . ? - CGD CGD C . 0 . ? - O1D O1D O . 0 . ? - O2D O2D O . 0 . ? - NA NA N . 0 . ? - NB NB N . 0 . ? - NC NC N . 0 . ? - ND ND N . 0 . ? - FE FE FE . 0 . ? - HHB HHB H . 0 . ? - HHC HHC H . 0 . ? - HHD HHD H . 0 . ? - HMA HMA H . 0 . ? - HMAA HMAA H . 0 . ? - HMAB HMAB H . 0 . ? - HAA HAA H . 0 . ? - HAAA HAAA H . 0 . ? - HBA HBA H . 0 . ? - HBAA HBAA H . 0 . ? - HMB HMB H . 0 . ? - HMBA HMBA H . 0 . ? - HMBB HMBB H . 0 . ? - HAB HAB H . 0 . ? - HBB HBB H . 0 . ? - HBBA HBBA H . 0 . ? - HMC HMC H . 0 . ? - HMCA HMCA H . 0 . ? - HMCB HMCB H . 0 . ? - HAC HAC H . 0 . ? - HBC HBC H . 0 . ? - HBCA HBCA H . 0 . ? - HMD HMD H . 0 . ? - HMDA HMDA H . 0 . ? - HMDB HMDB H . 0 . ? - HAD HAD H . 0 . ? - HADA HADA H . 0 . ? - HBD HBD H . 0 . ? - HBDA HBDA H . 0 . ? - H2A H2A H . 0 . ? - H2D H2D H . 0 . ? - HHA HHA H . 0 . ? - - stop_ - - loop_ - _Bond_order - _Bond_atom_one_atom_name - _Bond_atom_two_atom_name - _PDB_bond_atom_one_atom_name - _PDB_bond_atom_two_atom_name - - SING CHA C1A ? ? - DOUB CHA C4D ? ? - SING CHA HHA ? ? - SING CHB C4A ? ? - DOUB CHB C1B ? ? - SING CHB HHB ? ? - SING CHC C4B ? ? - DOUB CHC C1C ? ? - SING CHC HHC ? ? - DOUB CHD C4C ? ? - SING CHD C1D ? ? - SING CHD HHD ? ? - DOUB C1A C2A ? ? - SING C1A NA ? ? - SING C2A C3A ? ? - SING C2A CAA ? ? - DOUB C3A C4A ? ? - SING C3A CMA ? ? - SING C4A NA ? ? - SING CMA HMA ? ? - SING CMA HMAA ? ? - SING CMA HMAB ? ? - SING CAA CBA ? ? - SING CAA HAA ? ? - SING CAA HAAA ? ? - SING CBA CGA ? ? - SING CBA HBA ? ? - SING CBA HBAA ? ? - DOUB CGA O1A ? ? - SING CGA O2A ? ? - SING C1B C2B ? ? - SING C1B NB ? ? - DOUB C2B C3B ? ? - SING C2B CMB ? ? - SING C3B C4B ? ? - SING C3B CAB ? ? - DOUB C4B NB ? ? - SING CMB HMB ? ? - SING CMB HMBA ? ? - SING CMB HMBB ? ? - DOUB CAB CBB ? ? - SING CAB HAB ? ? - SING CBB HBB ? ? - SING CBB HBBA ? ? - SING C1C C2C ? ? - SING C1C NC ? ? - DOUB C2C C3C ? ? - SING C2C CMC ? ? - SING C3C C4C ? ? - SING C3C CAC ? ? - SING C4C NC ? ? - SING CMC HMC ? ? - SING CMC HMCA ? ? - SING CMC HMCB ? ? - DOUB CAC CBC ? ? - SING CAC HAC ? ? - SING CBC HBC ? ? - SING CBC HBCA ? ? - SING C1D C2D ? ? - DOUB C1D ND ? ? - DOUB C2D C3D ? ? - SING C2D CMD ? ? - SING C3D C4D ? ? - SING C3D CAD ? ? - SING C4D ND ? ? - SING CMD HMD ? ? - SING CMD HMDA ? ? - SING CMD HMDB ? ? - SING CAD CBD ? ? - SING CAD HAD ? ? - SING CAD HADA ? ? - SING CBD CGD ? ? - SING CBD HBD ? ? - SING CBD HBDA ? ? - DOUB CGD O1D ? ? - SING CGD O2D ? ? - SING O2A H2A ? ? - SING O2D H2D ? ? - SING FE NA ? ? - SING FE NB ? ? - SING FE NC ? ? - SING FE ND ? ? - - stop_ - - _Mol_thiol_state . - _Sequence_homology_query_date . - -save_ - - -save_CAM - _Saveframe_category ligand - - _Mol_type non-polymer - _Name_common CAM - _BMRB_code . - _PDB_code CAM - _Molecular_mass 152.233 - _Mol_charge 0 - _Mol_paramagnetic . - _Mol_aromatic no - _Details -; -Information obtained from PDB's Chemical Component Dictionary -at http://wwpdb-remediation.rutgers.edu/downloads.html -Downloaded on Thu Feb 10 12:46:41 2011 -; - - loop_ - _Atom_name - _PDB_atom_name - _Atom_type - _Atom_chirality - _Atom_charge - _Atom_oxidation_number - _Atom_unpaired_electrons - - C1 C1 C . 0 . ? - C2 C2 C . 0 . ? - O O O . 0 . ? - C3 C3 C . 0 . ? - C4 C4 C . 0 . ? - C5 C5 C . 0 . ? - C6 C6 C . 0 . ? - C7 C7 C . 0 . ? - C8 C8 C . 0 . ? - C9 C9 C . 0 . ? - C10 C10 C . 0 . ? - H31 H31 H . 0 . ? - H32 H32 H . 0 . ? - H4 H4 H . 0 . ? - H51 H51 H . 0 . ? - H52 H52 H . 0 . ? - H61 H61 H . 0 . ? - H62 H62 H . 0 . ? - H81 H81 H . 0 . ? - H82 H82 H . 0 . ? - H83 H83 H . 0 . ? - H91 H91 H . 0 . ? - H92 H92 H . 0 . ? - H93 H93 H . 0 . ? - H101 H101 H . 0 . ? - H102 H102 H . 0 . ? - H103 H103 H . 0 . ? - - stop_ - - loop_ - _Bond_order - _Bond_atom_one_atom_name - _Bond_atom_two_atom_name - _PDB_bond_atom_one_atom_name - _PDB_bond_atom_two_atom_name - - SING C1 C2 ? ? - SING C1 C6 ? ? - SING C1 C7 ? ? - SING C1 C10 ? ? - DOUB C2 O ? ? - SING C2 C3 ? ? - SING C3 C4 ? ? - SING C3 H31 ? ? - SING C3 H32 ? ? - SING C4 C5 ? ? - SING C4 C7 ? ? - SING C4 H4 ? ? - SING C5 C6 ? ? - SING C5 H51 ? ? - SING C5 H52 ? ? - SING C6 H61 ? ? - SING C6 H62 ? ? - SING C7 C8 ? ? - SING C7 C9 ? ? - SING C8 H81 ? ? - SING C8 H82 ? ? - SING C8 H83 ? ? - SING C9 H91 ? ? - SING C9 H92 ? ? - SING C9 H93 ? ? - SING C10 H101 ? ? - SING C10 H102 ? ? - SING C10 H103 ? ? - - stop_ - - _Mol_thiol_state . - _Sequence_homology_query_date . - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $entity_1 'Pseudomonas putida' 303 Bacteria . Pseudomonas putida - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $entity_1 'recombinant technology' . Escherichia coli . N/A - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details -; -0.4 mM reduced-CO-bound -CYP101A1, 3 mM CAM, pH 7.4 TrisHCl buffer, 100 mM KCl -; - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $entity_1 0.4 mM '[U-100% 13C; U-100% 15N; U-80% 2H]' - H2O 90 % 'natural abundance' - D2O 10 % 'natural abundance' - $HEM 0.4 mM 'natural abundance' - $CAM 3 mM 'natural abundance' - KCl 100 mM 'natural abundance' - - stop_ - -save_ - - -save_sample_2 - _Saveframe_category sample - - _Sample_type bicelle - _Details 'Same as sample_1, except 5% nematic phase C12E5/hexanol added for alignment' - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $entity_1 0.4 mM [U-15N] - H2O 90 % 'natural abundance' - D2O 10 % 'natural abundance' - $HEM 0.4 mM 'natural abundance' - $CAM 3 mM 'natural abundance' - KCl 100 mM 'natural abundance' - C12E5/hexanol 5 % 'natural abundance' - - stop_ - -save_ - - -save_sample_3 - _Saveframe_category sample - - _Sample_type 'filamentous virus' - _Details 'Same as sample_1, except 8 mg/mL pf1 phage added' - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $entity_1 0.4 mM [U-15N] - H2O 90 % 'natural abundance' - D2O 10 % 'natural abundance' - $HEM 0.4 mM 'natural abundance' - $CAM 3 mM 'natural abundance' - KCl 100 mM 'natural abundance' - pf1 8 mg/mL 'natural abundance' - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_AMBER - _Saveframe_category software - - _Name AMBER - _Version 10 - - loop_ - _Vendor - _Address - _Electronic_address - - 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . - - stop_ - - loop_ - _Task - - refinement - - stop_ - - _Details . - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 800 - _Details . - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_3D_HNCA_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCA' - _Sample_label $sample_1 - -save_ - - -save_3D_HN(CO)CA_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HN(CO)CA' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCACB_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCACB' - _Sample_label $sample_1 - -save_ - - -save_3D_1H-15N_NOESY_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D 1H-15N NOESY' - _Sample_label $sample_1 - -save_ - - -save_2D_1H-15N_TROSY-semiTROSY_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N TROSY-semiTROSY' - _Sample_label $sample_2 - -save_ - - -save_2D_1H-15N_TROSY-semiTROSY_6 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N TROSY-semiTROSY' - _Sample_label $sample_3 - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 298 0.1 K - pH 7.4 0.1 pH - pressure 1 . atm - 'ionic strength' 100 . mM - - stop_ - -save_ - - -save_sample_conditions_2 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 298 0.1 K - pH 7.4 0.1 pH - 'ionic strength' 100 0.1 mM - pressure 1 . atm - - stop_ - -save_ - - -save_sample_conditions_3 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 7.4 0.1 pH - temperature 298 0.1 K - pressure 1 . atm - 'ionic strength' 100 0.1 mM - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 - DSS C 13 'methyl protons' ppm 0.00 n/a indirect . . . 0.251449530 - DSS N 15 'methyl protons' ppm 0.00 n/a indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# The values other than 1 are used for those atoms with different # -# chemical shifts that cannot be assigned to stereospecific atoms # -# or to specific residues or chains. # -# # -# Index Value Definition # -# # -# 1 Unique (including isolated methyl protons, # -# geminal atoms, and geminal methyl # -# groups with identical chemical shifts) # -# (e.g. ILE HD11, HD12, HD13 protons) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups (e.g. ASP HB2 and HB3 # -# protons, LEU CD1 and CD2 carbons, or # -# LEU HD11, HD12, HD13 and HD21, HD22, # -# HD23 methyl protons) # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. TYR HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. LYS HG and # -# HD protons or TRP HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # -# 6 Intermolecular ambiguities (e.g. ASP 31 CA # -# in monomer 1 and ASP 31 CA in monomer 2 # -# of an asymmetrical homodimer, duplex # -# DNA assignments, or other assignments # -# that may apply to atoms in one or more # -# molecule in the molecular assembly) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Experiment_label - - '3D HNCA' - '3D HN(CO)CA' - '3D HNCACB' - '3D 1H-15N NOESY' - - stop_ - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name 'cytochrome P450cam' - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 2 THR H H 8.20 0.02 1 - 2 2 THR CA C 62.12 0.1 1 - 3 2 THR CB C 69.82 0.1 1 - 4 2 THR N N 116.61 0.1 1 - 5 3 GLU H H 8.16 0.02 1 - 6 3 GLU CA C 56.62 0.1 1 - 7 3 GLU CB C 30.02 0.1 1 - 8 3 GLU N N 116.41 0.1 1 - 9 4 THR H H 8.12 0.02 1 - 10 4 THR CA C 62.12 0.1 1 - 11 4 THR CB C 69.82 0.1 1 - 12 4 THR N N 120.01 0.1 1 - 13 5 ILE H H 8.15 0.02 1 - 14 5 ILE CA C 61.62 0.1 1 - 15 5 ILE CB C 38.22 0.1 1 - 16 5 ILE N N 124.41 0.1 1 - 17 6 GLN H H 8.39 0.02 1 - 18 6 GLN CA C 55.92 0.1 1 - 19 6 GLN CB C 29.42 0.1 1 - 20 6 GLN N N 125.01 0.1 1 - 21 7 SER H H 8.29 0.02 1 - 22 7 SER CA C 58.62 0.1 1 - 23 7 SER CB C 64.12 0.1 1 - 24 7 SER N N 117.91 0.1 1 - 25 8 ASN H H 8.35 0.02 1 - 26 8 ASN CA C 53.32 0.1 1 - 27 8 ASN CB C 38.72 0.1 1 - 28 8 ASN N N 121.21 0.1 1 - 29 9 ALA H H 8.10 0.02 1 - 30 9 ALA CA C 52.52 0.1 1 - 31 9 ALA CB C 18.52 0.1 1 - 32 9 ALA N N 123.81 0.1 1 - 33 10 ASN H H 8.32 0.02 1 - 34 10 ASN CA C 53.32 0.1 1 - 35 10 ASN CB C 38.32 0.1 1 - 36 10 ASN N N 117.31 0.1 1 - 37 11 LEU H H 7.74 0.02 1 - 38 11 LEU CA C 53.62 0.1 1 - 39 11 LEU CB C 41.12 0.1 1 - 40 11 LEU N N 121.51 0.1 1 - 41 12 ALA H H 8.70 0.02 1 - 45 16 PRO CA C 64.62 0.1 1 - 46 16 PRO CB C 32.22 0.1 1 - 47 17 HIS H H 7.64 0.02 1 - 48 17 HIS CA C 56.42 0.1 1 - 49 17 HIS CB C 30.62 0.1 1 - 50 17 HIS N N 111.11 0.1 1 - 51 18 VAL H H 6.84 0.02 1 - 52 18 VAL CA C 60.52 0.1 1 - 53 18 VAL CB C 31.72 0.1 1 - 55 19 PRO CA C 64.62 0.1 1 - 56 19 PRO CB C 32.22 0.1 1 - 57 20 GLU H H 8.62 0.02 1 - 58 20 GLU CA C 59.72 0.1 1 - 59 20 GLU CB C 28.92 0.1 1 - 60 20 GLU N N 121.81 0.1 1 - 61 21 HIS H H 8.08 0.02 1 - 62 21 HIS CA C 58.22 0.1 1 - 63 21 HIS CB C 28.62 0.1 1 - 64 21 HIS N N 113.41 0.1 1 - 65 22 LEU H H 7.30 0.02 1 - 66 22 LEU CA C 54.12 0.1 1 - 67 22 LEU CB C 41.72 0.1 1 - 68 22 LEU N N 118.81 0.1 1 - 69 23 VAL H H 7.15 0.02 1 - 70 23 VAL CA C 63.12 0.1 1 - 71 23 VAL CB C 31.32 0.1 1 - 72 23 VAL N N 120.01 0.1 1 - 73 24 PHE H H 9.20 0.02 1 - 74 24 PHE CA C 58.22 0.1 1 - 75 24 PHE CB C 40.52 0.1 1 - 76 24 PHE N N 133.21 0.1 1 - 77 25 ASP H H 8.13 0.02 1 - 78 25 ASP CA C 55.72 0.1 1 - 79 25 ASP CB C 40.32 0.1 1 - 80 25 ASP N N 125.81 0.1 1 - 81 26 PHE H H 8.33 0.02 1 - 85 28 MET CA C 57.72 0.1 1 - 86 28 MET CB C 29.52 0.1 1 - 87 29 TYR H H 7.90 0.02 1 - 91 31 PRO CA C 63.02 0.1 1 - 92 31 PRO CB C 31.42 0.1 1 - 93 32 SER H H 7.91 0.02 1 - 94 32 SER CA C 60.52 0.1 1 - 95 32 SER CB C 62.92 0.1 1 - 96 32 SER N N 118.21 0.1 1 - 97 33 ASN H H 8.75 0.02 1 - 98 33 ASN CA C 53.72 0.1 1 - 99 33 ASN CB C 38.02 0.1 1 - 100 33 ASN N N 117.61 0.1 1 - 101 34 LEU H H 7.26 0.02 1 - 102 34 LEU CA C 57.62 0.1 1 - 103 34 LEU CB C 42.22 0.1 1 - 104 34 LEU N N 119.71 0.1 1 - 105 35 SER H H 8.60 0.02 1 - 106 35 SER CA C 60.92 0.1 1 - 107 35 SER CB C 62.72 0.1 1 - 108 35 SER N N 114.61 0.1 1 - 109 36 ALA H H 7.75 0.02 1 - 110 36 ALA CA C 52.92 0.1 1 - 112 36 ALA N N 124.11 0.1 1 - 113 37 GLY H H 7.38 0.02 1 - 114 37 GLY CA C 43.32 0.1 1 - 115 37 GLY N N 109.31 0.1 1 - 116 38 VAL H H 7.51 0.02 1 - 117 38 VAL CA C 67.52 0.1 1 - 118 38 VAL CB C 29.52 0.1 1 - 119 38 VAL N N 123.81 0.1 1 - 120 39 GLN H H 7.56 0.02 1 - 121 39 GLN CA C 62.22 0.1 1 - 122 39 GLN CB C 25.02 0.1 1 - 123 39 GLN N N 121.21 0.1 1 - 124 40 GLU H H 9.81 0.02 1 - 125 40 GLU CA C 61.22 0.1 1 - 126 40 GLU CB C 27.82 0.1 1 - 127 40 GLU N N 120.31 0.1 1 - 128 41 ALA H H 8.53 0.02 1 - 129 41 ALA CA C 55.02 0.1 1 - 131 41 ALA N N 122.31 0.1 1 - 132 42 TRP H H 7.75 0.02 1 - 133 42 TRP HE1 H 9.81 0.02 1 - 134 42 TRP CA C 56.92 0.1 1 - 136 42 TRP NE1 N 128.70 0.1 1 - 137 43 ALA CA C 51.92 0.1 1 - 138 44 VAL H H 6.08 0.02 1 - 139 44 VAL CA C 63.62 0.1 1 - 140 44 VAL N N 114.61 0.1 1 - 141 45 LEU H H 7.07 0.02 1 - 142 45 LEU CA C 55.62 0.1 1 - 143 45 LEU N N 118.81 0.1 1 - 144 46 GLN H H 7.43 0.02 1 - 145 46 GLN CA C 53.82 0.1 1 - 146 46 GLN CB C 28.02 0.1 1 - 147 46 GLN N N 111.71 0.1 1 - 148 47 GLU H H 6.72 0.02 1 - 149 47 GLU CA C 57.32 0.1 1 - 150 47 GLU CB C 30.02 0.1 1 - 151 47 GLU N N 120.61 0.1 1 - 152 48 SER H H 8.56 0.02 1 - 153 48 SER CA C 61.42 0.1 1 - 154 48 SER CB C 63.22 0.1 1 - 155 48 SER N N 115.21 0.1 1 - 156 49 ASN H H 8.28 0.02 1 - 157 49 ASN CA C 53.52 0.1 1 - 158 49 ASN CB C 37.72 0.1 1 - 159 49 ASN N N 116.11 0.1 1 - 160 50 VAL H H 7.69 0.02 1 - 161 50 VAL CA C 61.02 0.1 1 - 162 50 VAL CB C 32.32 0.1 1 - 164 51 PRO CA C 63.02 0.1 1 - 165 51 PRO CB C 32.32 0.1 1 - 166 52 ASP H H 8.04 0.02 1 - 167 52 ASP CA C 56.12 0.1 1 - 168 52 ASP CB C 40.62 0.1 1 - 169 52 ASP N N 117.31 0.1 1 - 170 53 LEU H H 7.10 0.02 1 - 171 53 LEU CA C 54.62 0.1 1 - 173 53 LEU N N 118.51 0.1 1 - 174 54 VAL H H 8.50 0.02 1 - 175 54 VAL CA C 58.52 0.1 1 - 176 54 VAL N N 113.11 0.1 1 - 177 55 TRP H H 8.98 0.02 1 - 178 55 TRP HE1 H 9.00 0.02 1 - 179 55 TRP CA C 55.62 0.1 1 - 180 55 TRP N N 122.31 0.1 1 - 181 55 TRP NE1 N 130.70 0.1 1 - 182 56 THR H H 7.90 0.02 1 - 183 56 THR CA C 58.82 0.1 1 - 184 56 THR CB C 65.92 0.1 1 - 185 56 THR N N 119.71 0.1 1 - 186 57 ARG H H 7.89 0.02 1 - 187 57 ARG CA C 56.02 0.1 1 - 188 57 ARG CB C 29.42 0.1 1 - 189 57 ARG N N 118.51 0.1 1 - 190 58 CYS H H 8.04 0.02 1 - 191 58 CYS CA C 59.12 0.1 1 - 192 58 CYS CB C 29.32 0.1 1 - 193 58 CYS N N 118.81 0.1 1 - 194 59 ASN H H 9.32 0.02 1 - 195 59 ASN CA C 55.82 0.1 1 - 197 59 ASN N N 114.31 1.0 1 - 198 60 GLY H H 8.88 0.02 1 - 199 60 GLY CA C 45.32 0.1 1 - 200 60 GLY N N 103.61 0.1 1 - 201 61 GLY H H 7.48 0.02 1 - 202 61 GLY CA C 44.42 0.1 1 - 203 61 GLY N N 111.41 0.1 1 - 204 62 HIS H H 7.14 0.02 1 - 205 62 HIS CA C 55.62 0.1 1 - 207 62 HIS N N 121.51 0.1 1 - 208 63 TRP H H 8.31 0.02 1 - 209 63 TRP HE1 H 10.35 0.02 1 - 210 63 TRP CA C 58.32 0.1 1 - 211 63 TRP N N 117.81 0.1 1 - 212 63 TRP NE1 N 129.00 0.1 1 - 213 64 ILE H H 10.29 0.02 1 - 214 64 ILE CA C 62.62 0.1 1 - 215 64 ILE N N 124.91 0.1 1 - 216 65 ALA H H 7.76 0.02 1 - 220 67 ARG CA C 52.02 0.1 1 - 222 68 GLY H H 10.25 0.02 1 - 223 68 GLY CA C 47.42 0.1 1 - 224 68 GLY N N 111.71 0.1 1 - 225 69 GLN H H 8.83 0.02 1 - 226 69 GLN CA C 52.02 0.1 1 - 227 69 GLN CB C 28.22 0.1 1 - 228 69 GLN N N 119.11 0.1 1 - 229 70 LEU H H 6.36 0.02 1 - 230 70 LEU CA C 55.92 0.1 1 - 232 70 LEU N N 116.11 0.1 1 - 233 71 ILE H H 7.55 0.02 1 - 235 71 ILE N N 120.91 0.1 1 - 236 72 ARG H H 8.06 0.02 1 - 238 75 TYR H H 7.89 0.02 1 - 240 77 ASP H H 7.61 0.02 1 - 241 77 ASP CA C 52.02 0.1 1 - 242 77 ASP CB C 39.02 0.1 1 - 243 77 ASP N N 119.41 0.1 1 - 244 78 TYR H H 7.32 0.02 1 - 245 78 TYR CA C 57.82 0.1 1 - 246 78 TYR CB C 37.02 0.1 1 - 247 78 TYR N N 121.21 0.1 1 - 248 79 ARG H H 7.24 0.02 1 - 249 79 ARG CA C 58.52 0.1 1 - 250 79 ARG CB C 28.32 0.1 1 - 251 79 ARG N N 120.91 0.02 1 - 252 80 HIS H H 6.85 0.02 1 - 253 80 HIS CA C 59.02 0.1 1 - 255 80 HIS N N 112.61 0.1 1 - 256 81 PHE H H 7.92 0.02 1 - 257 81 PHE CA C 55.62 0.1 1 - 258 81 PHE N N 118.51 0.1 1 - 259 82 SER H H 8.97 0.02 1 - 260 82 SER CA C 57.02 0.1 1 - 261 82 SER CB C 63.92 0.1 1 - 262 82 SER N N 117.01 0.1 1 - 263 83 SER H H 9.91 0.02 1 - 264 83 SER CA C 60.82 0.1 1 - 266 83 SER N N 127.11 0.1 1 - 267 84 GLU H H 8.19 0.02 1 - 268 84 GLU CA C 59.32 0.1 1 - 269 84 GLU N N 118.51 0.1 1 - 270 85 CYS H H 5.66 0.02 1 - 271 85 CYS CA C 54.42 0.1 1 - 274 86 PRO CA C 62.12 0.1 1 - 275 87 PHE H H 5.90 0.02 1 - 276 87 PHE CA C 54.12 0.1 1 - 277 87 PHE CB C 40.42 0.1 1 - 278 87 PHE N N 117.01 0.1 1 - 279 88 ILE H H 6.01 0.02 1 - 280 88 ILE CA C 57.62 0.1 1 - 281 88 ILE CB C 40.72 0.1 1 - 283 89 PRO CA C 62.12 0.1 1 - 284 89 PRO CB C 30.52 0.1 1 - 285 90 ARG H H 9.45 0.02 1 - 286 90 ARG CA C 60.72 0.1 1 - 287 90 ARG CB C 35.42 0.1 1 - 288 90 ARG N N 123.81 0.1 1 - 289 91 GLU H H 9.39 0.02 1 - 290 91 GLU CA C 60.22 0.1 1 - 291 91 GLU CB C 28.12 0.1 1 - 292 91 GLU N N 115.51 0.1 1 - 293 92 ALA H H 7.30 0.02 1 - 294 92 ALA CA C 54.22 0.1 1 - 296 92 ALA N N 122.91 0.1 1 - 297 93 GLY H H 7.49 0.02 1 - 298 93 GLY CA C 49.42 0.1 1 - 299 93 GLY N N 104.21 0.1 1 - 300 94 GLU H H 8.99 0.02 1 - 301 94 GLU CA C 59.12 0.1 1 - 302 94 GLU CB C 29.72 0.1 1 - 303 94 GLU N N 120.61 0.1 1 - 304 95 ALA H H 6.99 0.02 1 - 305 95 ALA CA C 52.72 0.1 1 - 306 95 ALA CB C 18.82 0.1 1 - 307 95 ALA N N 120.01 0.1 1 - 308 96 TYR H H 7.45 0.02 1 - 309 96 TYR CA C 60.22 0.1 1 - 310 96 TYR CB C 37.42 0.1 1 - 311 96 TYR N N 121.21 0.1 1 - 312 97 ASP H H 7.28 0.02 1 - 313 97 ASP CA C 52.52 0.1 1 - 314 97 ASP CB C 40.52 0.1 1 - 315 97 ASP N N 125.91 0.1 1 - 316 98 PHE H H 5.57 0.02 1 - 317 98 PHE CA C 56.22 0.1 1 - 319 98 PHE N N 121.21 0.1 1 - 320 99 ILE H H 7.28 0.02 1 - 321 99 ILE CA C 57.82 0.1 1 - 323 100 PRO CA C 63.42 0.1 1 - 324 100 PRO CB C 28.32 0.1 1 - 325 101 THR H H 7.34 0.02 1 - 326 101 THR CA C 65.62 0.1 1 - 327 101 THR CB C 68.52 0.1 1 - 328 101 THR N N 112.21 0.1 1 - 329 102 SER H H 8.00 0.02 1 - 330 102 SER CA C 58.92 0.1 1 - 331 102 SER CB C 64.12 0.1 1 - 332 102 SER N N 111.71 0.1 1 - 333 103 MET H H 7.63 0.02 1 - 334 103 MET CA C 54.72 0.1 1 - 335 103 MET CB C 36.12 0.1 1 - 336 103 MET N N 118.81 0.1 1 - 337 104 ASP H H 8.80 0.02 1 - 341 106 PRO CA C 64.42 0.1 1 - 342 106 PRO CB C 34.72 0.1 1 - 343 107 GLU H H 8.69 0.02 1 - 344 107 GLU CA C 60.42 0.1 1 - 345 107 GLU CB C 29.52 0.1 1 - 346 107 GLU N N 127.41 0.1 1 - 347 108 GLN H H 7.60 0.02 1 - 348 108 GLN CA C 58.22 0.1 1 - 349 108 GLN CB C 27.52 0.1 1 - 350 108 GLN N N 113.11 0.1 1 - 351 109 ARG H H 7.54 0.02 1 - 355 111 PHE H H 6.97 0.02 1 - 356 111 PHE CA C 61.72 0.1 1 - 357 111 PHE CB C 39.82 0.1 1 - 358 111 PHE N N 117.31 0.1 1 - 359 112 ARG H H 8.48 0.02 1 - 360 112 ARG CA C 60.52 0.1 1 - 361 112 ARG CB C 29.82 0.1 1 - 362 112 ARG N N 121.51 0.1 1 - 363 113 ALA H H 7.57 0.02 1 - 364 113 ALA CA C 55.12 0.1 1 - 365 113 ALA CB C 17.92 0.1 1 - 366 113 ALA N N 119.41 0.1 1 - 367 114 LEU H H 6.92 0.02 1 - 368 114 LEU CA C 57.72 0.1 1 - 369 114 LEU CB C 41.32 0.1 1 - 370 114 LEU N N 119.71 0.1 1 - 371 115 ALA H H 7.92 0.02 1 - 372 115 ALA CA C 55.32 0.1 1 - 373 115 ALA CB C 17.02 0.1 1 - 374 115 ALA N N 119.71 0.1 1 - 375 116 ASN H H 8.55 0.02 1 - 376 116 ASN CA C 56.12 0.1 1 - 377 116 ASN CB C 39.22 0.1 1 - 378 116 ASN N N 115.51 0.1 1 - 379 117 GLN H H 7.62 0.02 1 - 380 117 GLN CA C 58.42 0.1 1 - 381 117 GLN CB C 28.42 0.1 1 - 382 117 GLN N N 116.41 0.1 1 - 383 118 VAL H H 7.34 0.02 1 - 384 118 VAL CA C 62.92 0.1 1 - 385 118 VAL CB C 32.42 0.1 1 - 386 118 VAL N N 109.61 0.1 1 - 387 119 VAL H H 6.99 0.02 1 - 388 119 VAL CA C 60.42 0.1 1 - 390 119 VAL N N 106.31 0.1 1 - 391 120 GLY H H 7.26 0.02 1 - 392 120 GLY CA C 44.42 0.1 1 - 393 120 GLY N N 105.41 0.1 1 - 394 121 MET H H 8.52 0.02 1 - 395 121 MET CA C 59.82 0.1 1 - 398 122 PRO CA C 66.22 0.1 1 - 399 123 VAL H H 7.30 0.02 1 - 400 123 VAL CA C 65.42 0.1 1 - 401 123 VAL CB C 31.32 0.1 1 - 402 123 VAL N N 117.31 0.1 1 - 403 124 VAL H H 7.48 0.02 1 - 404 124 VAL CA C 67.32 0.1 1 - 406 124 VAL N N 121.21 0.1 1 - 407 125 ASP H H 8.26 0.02 1 - 408 125 ASP CA C 57.22 0.1 1 - 409 125 ASP N N 117.31 0.1 1 - 410 126 LYS H H 7.25 0.02 1 - 411 126 LYS CA C 58.72 0.1 1 - 412 126 LYS CB C 32.12 0.1 1 - 413 126 LYS N N 118.51 0.1 1 - 414 127 LEU H H 7.84 0.02 1 - 415 127 LEU CA C 54.92 0.1 1 - 416 127 LEU CB C 43.52 0.1 1 - 417 127 LEU N N 119.41 0.1 1 - 418 128 GLU H H 7.50 0.02 1 - 419 128 GLU CA C 54.82 0.1 1 - 421 128 GLU N N 120.61 0.1 1 - 422 129 ASN H H 8.61 0.02 1 - 425 130 ARG H H 7.89 0.02 1 - 426 141 SER CA C 61.62 0.1 1 - 428 142 LEU H H 7.34 0.02 1 - 429 142 LEU CA C 56.82 0.1 1 - 430 142 LEU N N 119.61 0.1 1 - 431 143 ARG H H 8.88 0.02 1 - 432 143 ARG CA C 57.42 0.1 1 - 434 144 PRO CA C 65.02 0.1 1 - 435 144 PRO CB C 31.22 0.1 1 - 436 145 GLN H H 8.33 0.02 1 - 437 145 GLN CA C 57.92 0.1 1 - 439 145 GLN N N 113.41 0.1 1 - 440 146 GLY H H 6.46 0.02 1 - 441 146 GLY CA C 44.52 0.1 1 - 442 146 GLY N N 101.01 0.1 1 - 443 147 GLN H H 5.85 0.02 1 - 444 147 GLN CA C 54.22 0.1 1 - 445 147 GLN N N 110.81 0.1 1 - 446 148 CYS H H 8.24 0.02 1 - 447 148 CYS CA C 56.92 0.1 1 - 448 148 CYS CB C 30.92 0.1 1 - 449 148 CYS N N 110.21 0.1 1 - 450 149 ASN H H 9.10 0.02 1 - 451 149 ASN CA C 52.02 0.1 1 - 452 149 ASN CB C 37.32 0.1 1 - 453 149 ASN N N 119.41 0.1 1 - 454 150 PHE H H 9.31 0.02 1 - 455 150 PHE CA C 63.42 0.1 1 - 456 150 PHE CB C 40.22 0.1 1 - 457 150 PHE N N 123.51 0.1 1 - 458 151 THR H H 7.19 0.02 1 - 459 151 THR CA C 64.92 0.1 1 - 460 151 THR CB C 67.02 0.1 1 - 461 151 THR N N 108.71 0.1 1 - 462 152 GLU H H 6.20 0.02 1 - 463 152 GLU CA C 57.82 0.1 1 - 466 153 ASP H H 6.96 0.02 1 - 467 153 ASP CA C 53.32 0.1 1 - 468 154 TYR H H 6.57 0.02 1 - 469 154 TYR CA C 55.52 0.1 1 - 470 154 TYR CB C 39.82 0.1 1 - 471 154 TYR N N 118.51 0.1 1 - 472 155 ALA H H 8.34 0.02 1 - 476 159 PRO CA C 64.62 0.1 1 - 477 159 PRO CB C 30.72 0.1 1 - 478 160 ILE H H 7.38 0.02 1 - 479 160 ILE CA C 66.92 0.1 1 - 481 160 ILE N N 115.51 0.1 1 - 482 161 ARG H H 7.51 0.02 1 - 483 161 ARG CA C 60.12 0.1 1 - 484 161 ARG N N 117.01 0.1 1 - 485 162 ILE H H 8.27 0.02 1 - 486 162 ILE CA C 57.62 0.1 1 - 487 162 ILE N N 120.91 0.1 1 - 488 163 PHE H H 7.08 0.02 1 - 489 163 PHE CA C 63.02 0.1 1 - 490 163 PHE CB C 41.52 0.1 1 - 491 163 PHE N N 115.51 0.1 1 - 492 164 MET H H 7.85 0.02 1 - 493 164 MET CA C 57.92 0.1 1 - 494 164 MET CB C 28.22 0.1 1 - 495 164 MET N N 125.61 0.1 1 - 496 165 LEU H H 7.28 0.02 1 - 500 167 ALA CA C 52.62 0.1 1 - 502 168 GLY H H 7.72 0.02 1 - 503 168 GLY CA C 47.62 0.1 1 - 504 168 GLY N N 108.41 0.1 1 - 505 169 LEU H H 8.45 0.02 1 - 506 169 LEU CA C 51.82 0.1 1 - 507 169 LEU CB C 42.32 0.1 1 - 509 170 PRO CA C 62.72 0.1 1 - 510 170 PRO CB C 32.22 0.1 1 - 511 171 GLU H H 8.73 0.02 1 - 512 171 GLU CA C 59.52 0.1 1 - 513 171 GLU CB C 29.22 0.1 1 - 514 171 GLU N N 122.61 0.1 1 - 515 172 GLU H H 9.36 0.02 1 - 516 172 GLU CA C 59.22 0.1 1 - 517 172 GLU CB C 28.32 0.1 1 - 518 172 GLU N N 119.41 0.1 1 - 519 173 ASP H H 6.31 0.02 1 - 523 175 PRO CA C 61.82 0.1 1 - 524 175 PRO CB C 30.52 0.1 1 - 525 176 HIS H H 7.58 0.02 1 - 526 176 HIS CA C 57.42 0.1 1 - 527 176 HIS CB C 28.72 0.1 1 - 528 176 HIS N N 117.01 0.1 1 - 529 177 LEU H H 7.70 0.02 1 - 530 177 LEU CA C 57.92 0.1 1 - 532 177 LEU N N 124.71 0.1 1 - 533 178 LYS H H 8.08 0.02 1 - 534 178 LYS CA C 61.12 0.1 1 - 536 179 TYR CA C 55.52 0.1 1 - 537 180 LEU H H 7.11 0.02 1 - 538 180 LEU CA C 57.72 0.1 1 - 539 180 LEU CB C 42.12 0.1 1 - 540 180 LEU N N 114.41 0.1 1 - 541 181 THR H H 7.93 0.02 1 - 545 184 MET CA C 57.82 0.1 1 - 546 184 MET CB C 40.82 0.1 1 - 547 185 THR H H 6.99 0.02 1 - 548 185 THR CA C 65.12 0.1 1 - 549 185 THR CB C 69.72 0.1 1 - 550 185 THR N N 108.11 0.1 1 - 551 186 ARG H H 6.47 0.02 1 - 552 186 ARG CA C 57.62 0.1 1 - 553 186 ARG CB C 33.12 0.1 1 - 555 187 PRO CA C 62.82 0.1 1 - 556 187 PRO CB C 31.82 0.1 1 - 557 188 ASP H H 8.43 0.02 1 - 558 188 ASP CA C 53.22 0.1 1 - 560 188 ASP N N 126.21 0.1 1 - 561 189 GLY H H 8.64 0.02 1 - 562 189 GLY CA C 44.92 0.1 1 - 563 189 GLY N N 109.91 0.1 1 - 564 190 SER H H 8.71 0.02 1 - 565 190 SER CA C 60.92 0.1 1 - 566 190 SER CB C 63.22 0.1 1 - 567 190 SER N N 119.11 0.1 1 - 568 191 MET H H 8.29 0.02 1 - 569 191 MET CA C 55.62 0.1 1 - 570 191 MET CB C 37.32 0.1 1 - 571 191 MET N N 120.61 0.1 1 - 572 192 THR H H 8.81 0.02 1 - 573 192 THR CA C 61.42 0.1 1 - 574 192 THR CB C 70.92 0.1 1 - 575 192 THR N N 116.71 0.1 1 - 576 193 PHE H H 8.72 0.02 1 - 577 193 PHE CA C 62.82 0.1 1 - 578 193 PHE CB C 38.22 0.1 1 - 579 193 PHE N N 123.21 0.1 1 - 580 194 ALA H H 8.61 0.02 1 - 581 194 ALA CA C 55.52 0.1 1 - 582 194 ALA CB C 17.92 0.1 1 - 583 194 ALA N N 118.81 0.1 1 - 584 195 GLU H H 7.57 0.02 1 - 585 195 GLU CA C 58.62 0.1 1 - 586 195 GLU CB C 30.02 0.1 1 - 587 195 GLU N N 117.31 0.1 1 - 588 196 ALA H H 7.87 0.02 1 - 589 196 ALA CA C 55.22 0.1 1 - 590 196 ALA CB C 17.42 0.1 1 - 591 196 ALA N N 124.71 0.1 1 - 592 197 LYS H H 8.25 0.02 1 - 593 197 LYS CA C 59.52 0.1 1 - 594 197 LYS CB C 30.42 0.1 1 - 596 198 GLU CA C 60.12 0.1 1 - 597 198 GLU CB C 31.02 0.1 1 - 598 199 ALA H H 8.07 0.02 1 - 602 206 PRO CA C 65.42 0.1 1 - 603 206 PRO CB C 30.72 0.1 1 - 604 207 ILE H H 6.53 0.02 1 - 605 207 ILE CA C 64.52 0.1 1 - 606 207 ILE CB C 38.22 0.1 1 - 607 207 ILE N N 119.41 0.1 1 - 608 208 ILE H H 8.24 0.02 1 - 609 208 ILE CA C 65.42 0.1 1 - 610 208 ILE CB C 37.32 0.1 1 - 611 208 ILE N N 120.61 0.1 1 - 612 209 GLU H H 7.68 0.02 1 - 616 215 PRO CA C 64.02 0.1 1 - 618 216 GLY H H 8.49 0.02 1 - 619 216 GLY CA C 43.82 0.1 1 - 620 216 GLY N N 110.81 0.1 1 - 621 217 THR H H 8.59 0.02 1 - 622 217 THR CA C 61.22 0.1 1 - 623 217 THR CB C 68.72 0.1 1 - 624 217 THR N N 109.31 0.1 1 - 625 218 ASP H H 8.15 0.02 1 - 626 218 ASP CA C 52.92 0.1 1 - 627 218 ASP CB C 43.12 0.1 1 - 628 218 ASP N N 118.81 0.1 1 - 629 219 ALA H H 8.61 0.02 1 - 630 219 ALA CA C 55.52 0.1 1 - 632 219 ALA N N 117.61 0.1 1 - 633 220 ILE H H 7.61 0.02 1 - 636 224 ALA CA C 53.92 0.1 1 - 637 224 ALA CB C 18.52 0.1 1 - 638 225 ASN H H 7.20 0.02 1 - 639 225 ASN CA C 53.02 0.1 1 - 641 225 ASN N N 112.51 0.1 1 - 642 226 GLY H H 7.63 0.02 1 - 643 226 GLY CA C 45.52 0.1 1 - 644 226 GLY N N 109.61 0.1 1 - 645 227 GLN H H 8.10 0.02 1 - 646 227 GLN CA C 54.42 0.1 1 - 647 227 GLN CB C 31.62 0.1 1 - 648 227 GLN N N 117.91 0.1 1 - 649 228 VAL H H 8.88 0.02 1 - 650 228 VAL CA C 59.72 0.1 1 - 651 228 VAL CB C 33.82 0.1 1 - 652 228 VAL N N 117.31 0.1 1 - 653 229 ASN H H 8.89 0.02 1 - 654 229 ASN CA C 54.02 0.1 1 - 656 229 ASN N N 121.21 0.1 1 - 657 230 GLY H H 8.55 0.02 1 - 658 230 GLY CA C 45.82 0.1 1 - 659 230 GLY N N 103.01 0.1 1 - 660 231 ARG H H 7.93 0.02 1 - 661 231 ARG CA C 52.72 0.1 1 - 662 231 ARG CB C 30.02 0.1 1 - 664 232 PRO CA C 63.42 0.1 1 - 665 232 PRO CB C 31.52 0.1 1 - 666 233 ILE H H 8.23 0.02 1 - 667 233 ILE CA C 62.02 0.1 1 - 668 233 ILE CB C 39.42 0.1 1 - 669 233 ILE N N 126.51 0.1 1 - 670 234 THR H H 9.03 0.02 1 - 671 234 THR CA C 61.22 0.1 1 - 672 234 THR CB C 71.22 0.1 1 - 673 234 THR N N 119.41 0.1 1 - 674 235 SER H H 9.03 0.02 1 - 675 235 SER CA C 63.12 0.1 1 - 676 235 SER CB C 61.32 0.1 1 - 677 235 SER N N 117.91 0.1 1 - 678 236 ASP H H 8.23 0.02 1 - 679 236 ASP CA C 57.82 0.1 1 - 680 236 ASP CB C 42.22 0.1 1 - 681 236 ASP N N 122.31 0.1 1 - 682 237 GLU H H 7.58 0.02 1 - 686 241 MET CA C 56.92 0.1 1 - 687 241 MET CB C 31.72 0.1 1 - 688 242 CYS H H 8.88 0.02 1 - 689 242 CYS CA C 50.32 0.1 1 - 691 242 CYS N N 118.21 0.1 1 - 692 243 GLY H H 8.18 0.02 1 - 693 243 GLY CA C 46.62 0.1 1 - 694 243 GLY N N 103.01 0.1 1 - 695 244 LEU H H 6.83 0.02 1 - 696 244 LEU CA C 53.82 0.1 1 - 697 244 LEU CB C 40.72 0.1 1 - 698 244 LEU N N 119.11 0.1 1 - 699 245 LEU H H 6.76 0.02 1 - 703 246 LEU H H 6.99 0.02 1 - 704 247 VAL H H 6.88 0.02 1 - 705 247 VAL CA C 66.32 0.1 1 - 707 247 VAL N N 117.71 0.1 1 - 708 248 GLY H H 7.40 0.02 1 - 709 248 GLY CA C 45.22 0.1 1 - 710 248 GLY N N 104.21 0.1 1 - 711 249 GLY H H 7.92 0.02 1 - 712 249 GLY CA C 46.42 0.1 1 - 713 249 GLY N N 108.11 0.1 1 - 714 250 LEU H H 7.41 0.02 1 - 715 250 LEU CA C 56.82 0.1 1 - 716 250 LEU CB C 41.82 0.1 1 - 717 250 LEU N N 119.81 0.1 1 - 718 251 ASP H H 7.51 0.02 1 - 719 251 ASP CA C 54.82 0.1 1 - 720 251 ASP CB C 44.82 0.1 1 - 721 251 ASP N N 118.81 0.1 1 - 722 252 THR H H 7.40 0.02 1 - 723 252 THR CA C 61.92 0.1 1 - 724 252 THR CB C 68.62 0.1 1 - 725 252 THR N N 105.11 0.1 1 - 726 253 VAL H H 9.38 0.02 1 - 727 253 VAL CA C 67.22 0.1 1 - 728 253 VAL CB C 32.72 0.1 1 - 729 253 VAL N N 125.61 0.1 1 - 730 254 VAL H H 6.97 0.02 1 - 731 254 VAL CA C 63.72 0.1 1 - 732 254 VAL CB C 33.92 0.1 1 - 733 254 VAL N N 114.31 0.1 1 - 734 255 ASN H H 6.82 0.02 1 - 735 255 ASN CA C 55.82 0.1 1 - 736 255 ASN CB C 40.82 0.1 1 - 737 255 ASN N N 114.91 0.1 1 - 738 256 PHE H H 8.27 0.02 1 - 739 256 PHE CA C 58.02 0.1 1 - 740 256 PHE CB C 41.82 0.1 1 - 741 256 PHE N N 124.41 0.1 1 - 742 257 LEU H H 7.44 0.02 1 - 743 257 LEU CA C 58.42 0.1 1 - 744 257 LEU CB C 41.52 0.1 1 - 745 257 LEU N N 120.31 0.1 1 - 746 258 SER H H 7.43 0.02 1 - 747 258 SER CA C 61.32 0.1 1 - 748 258 SER CB C 63.12 0.1 1 - 749 258 SER N N 112.01 0.1 1 - 750 259 PHE H H 8.48 0.02 1 - 751 259 PHE CA C 58.02 0.1 1 - 752 259 PHE CB C 42.42 0.1 1 - 753 259 PHE N N 122.31 0.1 1 - 754 260 SER H H 6.93 0.02 1 - 755 260 SER CA C 63.42 0.1 1 - 756 260 SER CB C 65.32 0.1 1 - 757 260 SER N N 114.61 0.1 1 - 758 261 MET H H 7.95 0.02 1 - 759 261 MET CA C 57.02 0.1 1 - 760 261 MET CB C 37.42 0.1 1 - 761 261 MET N N 124.41 0.1 1 - 762 262 GLU H H 7.90 0.02 1 - 763 262 GLU CA C 58.02 0.1 1 - 765 262 GLU N N 121.41 0.1 1 - 766 263 PHE H H 8.38 0.02 1 - 767 263 PHE CA C 66.42 0.1 1 - 768 263 PHE N N 120.61 0.1 1 - 769 264 LEU H H 8.18 0.02 1 - 770 264 LEU CA C 59.42 0.1 1 - 772 265 ALA CA C 54.02 0.1 1 - 773 265 ALA CB C 17.12 0.1 1 - 774 266 LYS H H 7.20 0.02 1 - 775 266 LYS CA C 57.12 0.1 1 - 776 266 LYS CB C 33.92 0.1 1 - 777 266 LYS N N 115.81 0.1 1 - 778 267 SER H H 7.07 0.02 1 - 779 267 SER CA C 54.62 0.1 1 - 780 267 SER CB C 61.62 0.1 1 - 782 268 PRO CA C 63.92 0.1 1 - 783 268 PRO CB C 31.72 0.1 1 - 784 269 GLU H H 10.26 0.02 1 - 785 269 GLU CA C 63.22 0.1 1 - 786 269 GLU CB C 25.42 0.1 1 - 787 269 GLU N N 135.01 0.1 1 - 788 270 HIS H H 8.04 0.02 1 - 789 270 HIS CA C 56.82 0.1 1 - 790 270 HIS CB C 35.02 0.1 1 - 791 270 HIS N N 112.81 0.1 1 - 792 271 ARG H H 7.50 0.02 1 - 793 271 ARG CA C 57.62 0.1 1 - 794 271 ARG CB C 30.02 0.1 1 - 795 271 ARG N N 117.01 0.1 1 - 796 272 GLN H H 8.33 0.02 1 - 797 272 GLN CA C 58.62 0.1 1 - 798 272 GLN CB C 27.52 0.1 1 - 799 272 GLN N N 116.41 0.1 1 - 800 273 GLU H H 7.46 0.02 1 - 801 273 GLU CA C 59.82 0.1 1 - 802 273 GLU CB C 29.62 0.1 1 - 803 273 GLU N N 117.91 0.1 1 - 804 274 LEU H H 6.96 0.02 1 - 808 278 PRO CA C 64.82 0.1 1 - 809 279 GLU H H 10.01 0.02 1 - 810 279 GLU CA C 58.42 0.1 1 - 811 279 GLU CB C 26.92 0.1 1 - 812 279 GLU N N 121.81 0.1 1 - 813 280 ARG H H 8.51 0.02 1 - 814 280 ARG CA C 56.52 0.1 1 - 815 280 ARG CB C 30.32 0.1 1 - 816 280 ARG N N 120.31 0.1 1 - 817 281 ILE H H 7.82 0.02 1 - 818 281 ILE CA C 68.32 0.1 1 - 819 281 ILE CB C 35.42 0.1 1 - 821 282 PRO CA C 67.32 0.1 1 - 822 282 PRO CB C 30.42 0.1 1 - 823 283 ALA H H 7.79 0.02 1 - 824 283 ALA CA C 55.82 0.1 1 - 825 283 ALA CB C 18.42 0.1 1 - 826 283 ALA N N 122.11 0.1 1 - 827 284 ALA H H 8.11 0.02 1 - 831 294 LEU H H 7.50 0.02 1 - 832 294 LEU CA C 57.42 0.1 1 - 833 294 LEU N N 116.71 0.1 1 - 834 295 VAL H H 7.30 0.02 1 - 835 295 VAL CA C 61.72 0.1 1 - 836 295 VAL CB C 32.92 0.1 1 - 837 295 VAL N N 116.71 0.1 1 - 838 296 ALA H H 8.90 0.02 1 - 839 296 ALA CA C 52.82 0.1 1 - 840 296 ALA CB C 22.52 0.1 1 - 841 296 ALA N N 126.21 0.1 1 - 842 297 ASP H H 8.26 0.02 1 - 843 297 ASP CA C 51.22 0.1 1 - 845 297 ASP N N 120.01 0.1 1 - 846 298 GLY H H 7.97 0.02 1 - 847 298 GLY CA C 45.82 0.1 1 - 848 298 GLY N N 102.71 0.1 1 - 849 299 ARG H H 7.93 0.02 1 - 850 299 ARG CA C 52.92 0.1 1 - 851 299 ARG N N 118.51 0.1 1 - 852 300 ILE H H 9.47 0.02 1 - 853 300 ILE CA C 59.32 0.1 1 - 854 300 ILE N N 121.21 0.1 1 - 855 301 LEU H H 8.81 0.02 1 - 856 301 LEU CA C 61.32 0.1 1 - 857 301 LEU CB C 40.12 0.1 1 - 858 301 LEU N N 131.31 0.1 1 - 859 302 THR H H 8.62 0.02 1 - 860 302 THR CA C 62.62 0.1 1 - 861 302 THR CB C 69.72 0.1 1 - 862 302 THR N N 115.81 0.1 1 - 863 303 SER H H 7.58 0.02 1 - 864 303 SER CA C 56.42 0.1 1 - 865 303 SER CB C 65.82 0.1 1 - 866 303 SER N N 112.21 0.1 1 - 867 304 ASP H H 8.50 0.02 1 - 868 304 ASP CA C 55.02 0.1 1 - 869 304 ASP CB C 39.52 0.1 1 - 870 304 ASP N N 120.91 0.1 1 - 871 305 TYR H H 8.40 0.02 1 - 872 305 TYR CA C 56.52 0.1 1 - 873 305 TYR CB C 42.42 0.1 1 - 874 305 TYR N N 125.61 0.1 1 - 875 306 GLU H H 7.74 0.02 1 - 876 306 GLU CA C 54.82 0.1 1 - 877 306 GLU CB C 29.42 0.1 1 - 878 306 GLU N N 129.51 0.1 1 - 879 307 PHE H H 8.47 0.02 1 - 880 307 PHE CA C 54.62 0.1 1 - 881 307 PHE CB C 42.22 0.1 1 - 882 307 PHE N N 129.21 0.1 1 - 883 308 HIS H H 9.00 0.02 1 - 884 308 HIS CA C 57.22 0.1 1 - 886 308 HIS N N 122.91 0.1 1 - 887 309 GLY H H 8.39 0.02 1 - 888 309 GLY CA C 45.22 0.1 1 - 889 309 GLY N N 102.11 0.1 1 - 890 310 VAL H H 7.44 0.02 1 - 891 310 VAL CA C 61.42 0.1 1 - 892 310 VAL CB C 32.92 0.1 1 - 893 310 VAL N N 123.21 0.1 1 - 894 311 GLN H H 8.40 0.02 1 - 895 311 GLN CA C 56.22 0.1 1 - 896 311 GLN CB C 27.92 0.1 1 - 897 311 GLN N N 125.61 0.1 1 - 898 312 LEU H H 8.61 0.02 1 - 899 312 LEU CA C 53.82 0.1 1 - 900 312 LEU CB C 40.92 0.1 1 - 902 313 LYS CA C 53.62 0.1 1 - 903 313 LYS CB C 34.12 0.1 1 - 904 314 LYS H H 8.73 0.02 1 - 905 314 LYS CA C 58.92 0.1 1 - 907 314 LYS N N 121.51 0.1 1 - 908 315 GLY H H 8.57 0.02 1 - 911 320 LEU H H 7.50 0.02 1 - 913 321 PRO CA C 65.62 0.1 1 - 914 321 PRO CB C 31.42 0.1 1 - 915 322 GLN H H 8.98 0.02 1 - 916 322 GLN CA C 59.92 0.1 1 - 917 322 GLN CB C 28.42 0.1 1 - 918 322 GLN N N 116.71 0.1 1 - 919 323 MET H H 7.47 0.02 1 - 920 323 MET CA C 62.02 0.1 1 - 922 323 MET N N 118.41 0.1 1 - 923 324 LEU H H 7.48 0.02 1 - 925 324 LEU N N 114.01 0.1 1 - 926 325 SER H H 5.75 0.02 1 - 927 325 SER N N 120.81 0.1 1 - 928 326 GLY H H 8.56 0.02 1 - 929 326 GLY N N 105.31 0.1 1 - 930 327 LEU H H 6.77 0.02 1 - 931 327 LEU CB C 40.82 0.1 1 - 933 328 ASP CA C 54.02 0.1 1 - 934 328 ASP CB C 43.32 0.1 1 - 935 329 GLU H H 9.45 0.02 1 - 936 329 GLU CA C 57.42 0.1 1 - 937 329 GLU CB C 28.32 0.1 1 - 938 329 GLU N N 131.31 0.1 1 - 939 330 ARG H H 8.70 0.02 1 - 940 330 ARG CA C 57.92 0.1 1 - 941 330 ARG CB C 29.12 0.1 1 - 942 330 ARG N N 118.51 0.1 1 - 943 331 GLU H H 7.77 0.02 1 - 944 331 GLU CA C 58.02 0.1 1 - 945 331 GLU CB C 29.82 0.1 1 - 946 331 GLU N N 116.11 0.1 1 - 947 332 ASN H H 7.80 0.02 1 - 948 332 ASN CA C 52.42 0.1 1 - 949 332 ASN CB C 43.42 0.1 1 - 950 332 ASN N N 116.11 0.1 1 - 951 333 ALA H H 8.52 0.02 1 - 955 335 PRO CA C 64.32 0.1 1 - 957 336 MET H H 8.74 0.02 1 - 958 336 MET CA C 54.22 0.1 1 - 959 336 MET N N 115.21 0.1 1 - 960 337 HIS H H 8.07 0.02 1 - 961 337 HIS CA C 55.42 0.1 1 - 962 337 HIS CB C 30.02 0.1 1 - 963 337 HIS N N 123.21 0.1 1 - 964 338 VAL H H 8.07 0.02 1 - 965 338 VAL CA C 62.02 0.1 1 - 966 338 VAL CB C 30.22 0.1 1 - 967 338 VAL N N 125.91 0.1 1 - 968 339 ASP H H 10.17 0.02 1 - 969 339 ASP CA C 51.82 0.1 1 - 970 339 ASP CB C 42.42 0.1 1 - 971 339 ASP N N 131.01 0.1 1 - 972 340 PHE H H 9.53 0.02 1 - 973 340 PHE CA C 56.12 0.1 1 - 974 340 PHE CB C 35.92 0.1 1 - 975 340 PHE N N 123.81 0.1 1 - 976 341 SER H H 8.66 0.02 1 - 977 341 SER CA C 58.02 0.1 1 - 978 341 SER CB C 63.22 0.1 1 - 979 341 SER N N 115.51 0.1 1 - 980 342 ARG H H 7.18 0.02 1 - 984 344 LYS CA C 55.42 0.1 1 - 985 344 LYS CB C 35.12 0.1 1 - 986 345 VAL H H 8.60 0.02 1 - 987 345 VAL CA C 62.82 0.1 1 - 988 345 VAL CB C 31.72 0.1 1 - 989 345 VAL N N 126.51 0.1 1 - 990 346 SER H H 8.03 0.02 1 - 991 346 SER CA C 56.52 0.1 1 - 992 346 SER CB C 63.92 0.1 1 - 993 346 SER N N 122.61 0.1 1 - 994 347 HIS H H 8.17 0.02 1 - 995 347 HIS CA C 56.32 0.1 1 - 996 347 HIS CB C 32.32 0.1 1 - 997 347 HIS N N 121.21 0.1 1 - 998 348 THR H H 9.44 0.02 1 - 999 348 THR CA C 60.12 0.1 1 - 1000 348 THR CB C 69.22 0.1 1 - 1001 348 THR N N 112.81 0.1 1 - 1002 349 THR H H 11.82 0.02 1 - 1003 349 THR CA C 67.52 0.1 1 - 1004 349 THR CB C 68.62 0.1 1 - 1005 349 THR N N 128.31 0.1 1 - 1006 350 PHE H H 8.11 0.02 1 - 1007 350 PHE CA C 57.22 0.1 1 - 1009 350 PHE N N 115.21 0.1 1 - 1010 351 GLY H H 7.78 0.02 1 - 1011 351 GLY CA C 44.52 0.1 1 - 1012 351 GLY N N 103.91 0.1 1 - 1013 352 HIS H H 8.24 0.02 1 - 1014 352 HIS CA C 57.22 0.1 1 - 1016 352 HIS N N 117.31 0.1 1 - 1017 353 GLY H H 8.04 0.02 1 - 1018 353 GLY CA C 44.22 0.1 1 - 1019 353 GLY N N 114.61 0.1 1 - 1020 354 SER H H 9.41 0.02 1 - 1021 354 SER CA C 61.92 0.1 1 - 1022 354 SER CB C 63.32 0.1 1 - 1023 354 SER N N 119.71 0.1 1 - 1024 355 HIS H H 7.74 0.02 1 - 1025 355 HIS CA C 58.02 0.1 1 - 1026 355 HIS CB C 27.62 0.1 1 - 1027 355 HIS N N 124.71 0.1 1 - 1028 356 LEU H H 5.63 0.02 1 - 1029 356 LEU CA C 58.02 0.1 1 - 1030 356 LEU CB C 42.62 0.1 1 - 1031 356 LEU N N 120.61 0.1 1 - 1032 357 CYS H H 4.04 0.02 1 - 1033 357 CYS CA C 60.82 0.1 1 - 1034 357 CYS CB C 60.52 0.1 1 - 1035 357 CYS N N 117.31 0.1 1 - 1036 358 LEU H H 2.74 0.02 1 - 1037 358 LEU CA C 54.02 0.1 1 - 1039 358 LEU N N 125.31 0.1 1 - 1040 359 GLY H H 6.55 0.02 1 - 1041 359 GLY CA C 42.52 0.1 1 - 1042 359 GLY N N 118.21 0.1 1 - 1043 360 GLN H H 6.98 0.02 1 - 1046 363 ALA CA C 55.12 0.1 1 - 1047 363 ALA CB C 18.82 0.1 1 - 1048 364 ARG H H 7.51 0.02 1 - 1049 364 ARG CA C 61.02 0.1 1 - 1050 364 ARG CB C 29.22 0.1 1 - 1051 364 ARG N N 121.21 0.1 1 - 1052 365 ARG H H 8.49 0.02 1 - 1053 365 ARG CA C 58.52 0.1 1 - 1054 365 ARG CB C 27.52 0.1 1 - 1055 365 ARG N N 116.71 0.1 1 - 1056 366 GLU H H 7.35 0.02 1 - 1057 366 GLU CA C 60.92 0.1 1 - 1060 367 ILE CA C 62.62 0.1 1 - 1061 368 ILE H H 7.95 0.02 1 - 1062 368 ILE CA C 64.02 0.1 1 - 1063 368 ILE CB C 38.92 0.1 1 - 1064 368 ILE N N 120.61 0.1 1 - 1065 369 VAL H H 9.03 0.02 1 - 1069 374 TRP CA C 61.52 0.1 1 - 1070 375 LEU H H 7.81 0.02 1 - 1071 375 LEU CA C 58.82 0.1 1 - 1072 375 LEU CB C 44.82 0.1 1 - 1073 375 LEU N N 116.11 0.1 1 - 1074 376 THR H H 7.23 0.02 1 - 1075 376 THR CA C 62.92 0.1 1 - 1076 376 THR CB C 69.92 0.1 1 - 1077 376 THR N N 106.01 0.1 1 - 1078 377 ARG H H 8.15 0.02 1 - 1079 377 ARG CA C 54.52 0.1 1 - 1081 377 ARG N N 122.31 0.1 1 - 1082 378 ILE H H 7.65 0.02 1 - 1083 378 ILE CA C 63.42 0.1 1 - 1085 379 PRO CA C 63.82 0.1 1 - 1086 380 ASP H H 8.44 0.02 1 - 1088 380 ASP CB C 40.82 0.1 1 - 1090 381 PHE CB C 32.22 0.1 1 - 1091 382 SER CA C 57.02 0.1 1 - 1092 382 SER CB C 67.42 0.1 1 - 1093 383 ILE H H 8.51 0.02 1 - 1094 383 ILE CA C 60.82 0.1 1 - 1095 383 ILE CB C 36.82 0.1 1 - 1096 383 ILE N N 121.81 0.1 1 - 1097 384 ALA H H 8.17 0.02 1 - 1098 384 ALA CA C 51.22 0.1 1 - 1099 384 ALA CB C 17.62 0.1 1 - 1101 385 PRO CA C 64.02 0.1 1 - 1103 386 GLY H H 8.66 0.02 1 - 1104 386 GLY CA C 45.42 0.1 1 - 1105 386 GLY N N 112.81 0.1 1 - 1106 387 ALA H H 7.59 0.02 1 - 1107 387 ALA CA C 52.62 0.1 1 - 1108 387 ALA CB C 19.72 0.1 1 - 1109 387 ALA N N 122.61 0.1 1 - 1110 388 GLN H H 8.43 0.02 1 - 1111 388 GLN CA C 54.42 0.1 1 - 1112 388 GLN CB C 29.62 0.1 1 - 1113 388 GLN N N 122.11 0.1 1 - 1114 389 ILE H H 8.61 0.02 1 - 1115 389 ILE CA C 59.22 0.1 1 - 1116 389 ILE CB C 35.12 0.1 1 - 1117 389 ILE N N 126.21 0.1 1 - 1118 390 GLN H H 9.52 0.02 1 - 1119 390 GLN CA C 54.42 0.1 1 - 1121 390 GLN N N 128.91 0.1 1 - 1122 391 HIS H H 8.98 0.02 1 - 1123 391 HIS CA C 53.02 0.1 1 - 1124 391 HIS N N 124.71 0.1 1 - 1125 392 LYS H H 8.85 0.02 1 - 1126 392 LYS CA C 55.02 0.1 1 - 1127 392 LYS N N 118.81 0.1 1 - 1128 393 SER H H 8.79 0.02 1 - 1129 393 SER CA C 55.42 0.1 1 - 1131 393 SER N N 116.61 0.1 1 - 1132 394 GLY H H 6.95 0.02 1 - 1133 394 GLY CA C 46.02 0.1 1 - 1134 394 GLY N N 109.61 0.1 1 - 1135 395 ILE H H 8.25 0.02 1 - 1136 395 ILE CA C 62.42 0.1 1 - 1137 395 ILE N N 124.41 0.1 1 - 1138 396 VAL H H 6.11 0.02 1 - 1139 396 VAL CA C 61.32 0.1 1 - 1142 397 SER CA C 61.62 0.1 1 - 1143 398 GLY H H 8.71 0.02 1 - 1144 398 GLY CA C 45.12 0.1 1 - 1145 398 GLY N N 101.91 0.1 1 - 1146 399 VAL H H 8.09 0.02 1 - 1147 399 VAL CA C 61.32 0.1 1 - 1148 399 VAL CB C 33.62 0.1 1 - 1149 399 VAL N N 119.11 0.1 1 - 1150 400 GLN H H 8.78 0.02 1 - 1151 400 GLN CA C 59.42 0.1 1 - 1152 400 GLN CB C 29.22 0.1 1 - 1153 400 GLN N N 124.71 0.1 1 - 1154 401 ALA H H 7.23 0.02 1 - 1155 401 ALA CA C 52.22 0.1 1 - 1156 401 ALA CB C 21.32 0.1 1 - 1157 401 ALA N N 117.01 0.1 1 - 1158 402 LEU H H 8.67 0.02 1 - 1162 404 LEU H H 8.92 0.02 1 - 1164 408 PRO CA C 65.22 0.1 1 - 1165 408 PRO CB C 32.22 0.1 1 - 1166 409 ALA H H 8.63 0.02 1 - 1167 409 ALA CA C 54.52 0.1 1 - 1168 409 ALA CB C 18.42 0.1 1 - 1169 409 ALA N N 121.21 0.1 1 - 1170 410 THR H H 8.13 0.02 1 - 1171 410 THR CA C 61.92 0.1 1 - 1172 410 THR CB C 70.52 0.1 1 - 1173 410 THR N N 107.81 0.1 1 - 1174 411 THR H H 7.29 0.02 1 - 1175 411 THR CA C 60.92 0.1 1 - 1176 411 THR CB C 71.32 0.1 1 - 1177 411 THR N N 112.51 0.1 1 - 1178 412 LYS H H 8.95 0.02 1 - 1179 412 LYS CA C 55.32 0.1 1 - 1180 412 LYS CB C 34.52 0.1 1 - 1181 412 LYS N N 120.61 0.1 1 - 1182 413 ALA H H 8.06 0.02 1 - 1183 413 ALA CA C 51.62 0.1 1 - 1184 413 ALA CB C 18.82 0.1 1 - 1185 413 ALA N N 125.01 0.1 1 - 1186 414 VAL H H 7.98 0.02 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr17437.str.corr b/train_model/shifts/bmr17437.str.corr deleted file mode 100644 index af0f35c..0000000 --- a/train_model/shifts/bmr17437.str.corr +++ /dev/null @@ -1,1263 +0,0 @@ -data_17437 - -#Corrected using PDB structure: 1ZDNA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -#103 W N 119.08 129.91 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -# 87 N H 11.47 8.37 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A -0.20 -0.02 N/A -0.40 0.03 -# -#bmr17437.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr17437.str file): -#HA CA CB CO N HN -#N/A -0.11 -0.11 N/A -0.40 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A +/-0.11 +/-0.12 N/A +/-0.28 +/-0.05 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A 0.985 0.996 N/A 0.867 0.663 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A 0.614 0.655 N/A 1.613 0.303 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -1H, 13C and 15N backbone chemical shift assignments of the UBC domain of Ube2S -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Lorenz Sonja G. . - 2 Wemmer David E. . - 3 Kuriyan John . . - 4 Pelton Jeffrey G. . - - stop_ - - _BMRB_accession_number 17437 - _BMRB_flat_file_name bmr17437.str - _Entry_type original - _Submission_date 2011-01-31 - _Accession_date 2011-01-31 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details . - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - "1H chemical shifts" 136 - "13C chemical shifts" 262 - "15N chemical shifts" 136 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2011-03-09 original author . - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_citation_1 - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title 'The mechanism of linkage-specific ubiquitin chain elongation by a single-subunit e2.' - _Citation_status published - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID 21376237 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Wickliffe Katherine E. . - 2 Lorenz Sonja . . - 3 Wemmer David E. . - 4 Kuriyan John . . - 5 Rape Michael . . - - stop_ - - _Journal_abbreviation Cell - _Journal_name_full Cell - _Journal_volume 144 - _Journal_issue 5 - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first 769 - _Page_last 781 - _Year 2011 - _Details . - - loop_ - _Keyword - - ubiquitin - E2 - ubiquitination - 'substrate-assisted catalysis' - 'K11-linked chain' - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name Ube2S - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - Ube2S $Ube2S - - stop_ - - _System_molecular_weight 17369 - _System_physical_state native - _System_oligomer_state ? - _System_paramagnetic no - _System_thiol_state . - _Database_query_date . - _Details . - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_Ube2S - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common Ube2S - _Molecular_mass 17369 - _Mol_thiol_state 'all free' - - loop_ - _Biological_function - - 'ubiquitin conjugating enzyme (E2)' - - stop_ - - _Details . - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 156 - _Mol_residue_sequence -; -MNSNVENLPPHIIRLVYKEV -TTLTADPPDGIKVFPNEEDL -TDLQVTIEGPEGTPYAGGLF -RMKLLLGKDFPASPPKGYFL -TKIFHPNVGANGEICVNVLK -RDWTAELGIRHVLLTIKCLL -IHPNPESALNEEAGRLLLEN -YEEYAARARLLTEIHG -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 ASN 3 SER 4 ASN 5 VAL - 6 GLU 7 ASN 8 LEU 9 PRO 10 PRO - 11 HIS 12 ILE 13 ILE 14 ARG 15 LEU - 16 VAL 17 TYR 18 LYS 19 GLU 20 VAL - 21 THR 22 THR 23 LEU 24 THR 25 ALA - 26 ASP 27 PRO 28 PRO 29 ASP 30 GLY - 31 ILE 32 LYS 33 VAL 34 PHE 35 PRO - 36 ASN 37 GLU 38 GLU 39 ASP 40 LEU - 41 THR 42 ASP 43 LEU 44 GLN 45 VAL - 46 THR 47 ILE 48 GLU 49 GLY 50 PRO - 51 GLU 52 GLY 53 THR 54 PRO 55 TYR - 56 ALA 57 GLY 58 GLY 59 LEU 60 PHE - 61 ARG 62 MET 63 LYS 64 LEU 65 LEU - 66 LEU 67 GLY 68 LYS 69 ASP 70 PHE - 71 PRO 72 ALA 73 SER 74 PRO 75 PRO - 76 LYS 77 GLY 78 TYR 79 PHE 80 LEU - 81 THR 82 LYS 83 ILE 84 PHE 85 HIS - 86 PRO 87 ASN 88 VAL 89 GLY 90 ALA - 91 ASN 92 GLY 93 GLU 94 ILE 95 CYS - 96 VAL 97 ASN 98 VAL 99 LEU 100 LYS - 101 ARG 102 ASP 103 TRP 104 THR 105 ALA - 106 GLU 107 LEU 108 GLY 109 ILE 110 ARG - 111 HIS 112 VAL 113 LEU 114 LEU 115 THR - 116 ILE 117 LYS 118 CYS 119 LEU 120 LEU - 121 ILE 122 HIS 123 PRO 124 ASN 125 PRO - 126 GLU 127 SER 128 ALA 129 LEU 130 ASN - 131 GLU 132 GLU 133 ALA 134 GLY 135 ARG - 136 LEU 137 LEU 138 LEU 139 GLU 140 ASN - 141 TYR 142 GLU 143 GLU 144 TYR 145 ALA - 146 ALA 147 ARG 148 ALA 149 ARG 150 LEU - 151 LEU 152 THR 153 GLU 154 ILE 155 HIS - 156 GLY - - stop_ - - _Sequence_homology_query_date . - _Sequence_homology_query_revised_last_date 2011-03-12 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1ZDN "Ubiquitin-Conjugating Enzyme E2s" 100.00 158 100.00 100.00 1.89e-85 - DBJ BAC25019 "unnamed protein product [Mus musculus]" 100.00 223 99.36 99.36 5.01e-86 - GB AAA58446 "ubiquitin carrier protein [Homo sapiens]" 100.00 225 100.00 100.00 1.40e-86 - GB AAH66948 "UBE2S protein [Homo sapiens]" 100.00 222 98.08 98.72 1.86e-84 - GB AAI48139 "Ubiquitin-conjugating enzyme E2S [Bos taurus]" 100.00 223 100.00 100.00 1.64e-86 - GB ABC40675 "rcUBE2S [Homo sapiens]" 100.00 222 98.08 98.72 5.27e-85 - GB EDL31265 "mCG20927, isoform CRA_b [Mus musculus]" 100.00 226 99.36 99.36 1.64e-85 - PIR B42856 "ubiquitin carrier protein E2 - human" 100.00 247 100.00 100.00 5.63e-87 - REF NP_001069940 "ubiquitin-conjugating enzyme E2 S [Bos taurus]" 100.00 223 100.00 100.00 1.35e-86 - REF NP_001099694 "ubiquitin-conjugating enzyme E2 S [Rattus norvegicus]" 100.00 223 99.36 99.36 3.97e-86 - REF NP_055316 "ubiquitin-conjugating enzyme E2 S [Homo sapiens]" 100.00 222 100.00 100.00 1.61e-86 - REF NP_598538 "ubiquitin-conjugating enzyme E2 S [Mus musculus]" 100.00 223 99.36 99.36 4.53e-86 - REF XP_001087564 "PREDICTED: ubiquitin-conjugating enzyme E2 S [Macaca mulatta]" 100.00 222 100.00 100.00 1.20e-86 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $Ube2S Human 9606 Eukaryota Metazoa Homo sapiens - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - _Details - - $Ube2S 'recombinant technology' . Escherichia coli . 'SMT3- based system (LifeSensors)' -; -gene was sub-cloned into a vector encoding a cleavable N-terminal hexa-His/SMT3- -tag by ligation-free methods -; - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $Ube2S 804 uM '[U-99% 13C; U-99% 15N]' - 'sodium phosphate' 75mM mM 'natural abundance' - D2O 7.5 % 'natural abundance' - DSS 30 uM 'natural abundance' - TCEP 2 mM 'natural abundance' - H2O 92.5 % 'natural abundance' - - stop_ - -save_ - - -save_sample_2 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $Ube2S 400 uM '[U-99% 13C; U-99% 15N]' - 'sodium phosphate' 75mM mM 'natural abundance' - D2O 7.5 % 'natural abundance' - DSS 30 uM 'natural abundance' - TCEP 2 mM 'natural abundance' - H2O 92.5 % 'natural abundance' - - stop_ - -save_ - - -save_sample_3 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $Ube2S 1.00 mM '[U-99% 13C; U-99% 15N]' - 'sodium phosphate' 75mM mM 'natural abundance' - D2O 7.5 % 'natural abundance' - DSS 30 uM 'natural abundance' - TCEP 2 mM 'natural abundance' - H2O 92.5 % 'natural abundance' - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_NMRPipe - _Saveframe_category software - - _Name NMRPipe - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . - - stop_ - - loop_ - _Task - - processing - - stop_ - - _Details . - -save_ - - -save_NMRView - _Saveframe_category software - - _Name NMRView - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Johnson, One Moon Scientific' . . - - stop_ - - loop_ - _Task - - 'peak picking' - 'chemical shift assignment' - - stop_ - - _Details . - -save_ - - -save_TOPSPIN - _Saveframe_category software - - _Name TOPSPIN - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Bruker Biospin' . . - - stop_ - - loop_ - _Task - - collection - - stop_ - - _Details . - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 900 - _Details . - -save_ - - -save_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 600 - _Details . - -save_ - - -save_spectrometer_3 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 800 - _Details . - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_3D_CBCA(CO)NH_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D CBCA(CO)NH' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCACB_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCACB' - _Sample_label $sample_1 - -save_ - - -save_3D_HN(CA)CO_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HN(CA)CO' - _Sample_label $sample_2 - -save_ - - -save_3D_HNCO_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCO' - _Sample_label $sample_3 - -save_ - - -save_2D_1H-15N_HSQC_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $sample_1 - -save_ - - -save_NMR_spectrometer_expt - _Saveframe_category NMR_applied_experiment - - _Experiment_name . - _BMRB_pulse_sequence_accession_number . - _Details . - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 298 . K - pH 7.2 . pH - pressure 1 . atm - 'ionic strength' 185 . mM - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 - DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 - DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# The values other than 1 are used for those atoms with different # -# chemical shifts that cannot be assigned to stereospecific atoms # -# or to specific residues or chains. # -# # -# Index Value Definition # -# # -# 1 Unique (including isolated methyl protons, # -# geminal atoms, and geminal methyl # -# groups with identical chemical shifts) # -# (e.g. ILE HD11, HD12, HD13 protons) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups (e.g. ASP HB2 and HB3 # -# protons, LEU CD1 and CD2 carbons, or # -# LEU HD11, HD12, HD13 and HD21, HD22, # -# HD23 methyl protons) # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. TYR HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. LYS HG and # -# HD protons or TRP HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # -# 6 Intermolecular ambiguities (e.g. ASP 31 CA # -# in monomer 1 and ASP 31 CA in monomer 2 # -# of an asymmetrical homodimer, duplex # -# DNA assignments, or other assignments # -# that may apply to atoms in one or more # -# molecule in the molecular assembly) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Experiment_label - - '3D CBCA(CO)NH' - '3D HNCACB' - - stop_ - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name Ube2S - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 2 ASN H H 8.55 0.02 1 - 2 2 ASN CA C 53.17 0.2 1 - 3 2 ASN CB C 38.87 0.2 1 - 4 2 ASN N N 118.65 0.1 1 - 5 3 SER H H 8.52 0.02 1 - 6 3 SER CA C 58.40 0.2 1 - 7 3 SER CB C 63.66 0.2 1 - 8 3 SER N N 116.47 0.1 1 - 9 4 ASN H H 8.56 0.02 1 - 10 4 ASN CA C 53.57 0.2 1 - 11 4 ASN CB C 38.62 0.2 1 - 12 4 ASN N N 120.47 0.1 1 - 13 5 VAL H H 8.05 0.02 1 - 14 5 VAL CA C 62.81 0.2 1 - 15 5 VAL CB C 32.45 0.2 1 - 16 5 VAL N N 119.25 0.1 1 - 17 6 GLU H H 8.34 0.02 1 - 18 6 GLU CA C 56.49 0.2 1 - 19 6 GLU CB C 30.12 0.2 1 - 20 6 GLU N N 122.30 0.1 1 - 21 7 ASN H H 8.28 0.02 1 - 24 7 ASN N N 118.36 0.1 1 - 25 8 LEU H H 8.17 0.02 1 - 27 10 PRO CA C 65.70 0.2 1 - 28 10 PRO CB C 32.16 0.2 1 - 29 11 HIS H H 8.46 0.02 1 - 30 11 HIS CA C 59.10 0.2 1 - 31 11 HIS CB C 29.32 0.2 1 - 32 11 HIS N N 113.40 0.1 1 - 33 12 ILE H H 7.03 0.02 1 - 34 12 ILE CA C 61.47 0.2 1 - 35 12 ILE CB C 35.98 0.2 1 - 36 12 ILE N N 121.96 0.1 1 - 37 13 ILE H H 7.73 0.02 1 - 38 13 ILE CA C 64.50 0.2 1 - 39 13 ILE CB C 36.83 0.2 1 - 40 13 ILE N N 120.99 0.1 1 - 41 14 ARG H H 7.77 0.02 1 - 42 14 ARG CA C 59.54 0.2 1 - 43 14 ARG CB C 30.08 0.2 1 - 44 14 ARG N N 116.32 0.1 1 - 45 15 LEU H H 7.38 0.02 1 - 46 15 LEU CA C 58.18 0.2 1 - 47 15 LEU CB C 42.31 0.2 1 - 48 15 LEU N N 120.25 0.1 1 - 49 16 VAL H H 8.63 0.02 1 - 50 16 VAL CA C 66.82 0.2 1 - 51 16 VAL CB C 31.64 0.2 1 - 52 16 VAL N N 121.07 0.1 1 - 53 17 TYR H H 8.94 0.02 1 - 54 17 TYR CA C 61.99 0.2 1 - 55 17 TYR CB C 37.89 0.2 1 - 56 17 TYR N N 119.56 0.1 1 - 57 18 LYS H H 8.13 0.02 1 - 58 18 LYS CA C 59.55 0.2 1 - 59 18 LYS CB C 32.15 0.2 1 - 60 18 LYS N N 119.73 0.1 1 - 61 19 GLU H H 8.13 0.02 1 - 62 19 GLU CA C 59.82 0.2 1 - 63 19 GLU CB C 29.49 0.2 1 - 64 19 GLU N N 120.03 0.1 1 - 65 20 VAL H H 9.26 0.02 1 - 66 20 VAL CA C 67.48 0.2 1 - 67 20 VAL CB C 31.24 0.2 1 - 68 20 VAL N N 118.76 0.1 1 - 69 21 THR H H 8.16 0.02 1 - 70 21 THR CA C 66.81 0.2 1 - 71 21 THR CB C 68.33 0.2 1 - 72 21 THR N N 115.81 0.1 1 - 73 22 THR H H 7.73 0.02 1 - 74 22 THR CA C 65.93 0.2 1 - 75 22 THR CB C 68.64 0.2 1 - 76 22 THR N N 116.95 0.1 1 - 77 23 LEU H H 8.16 0.02 1 - 78 23 LEU CA C 57.24 0.2 1 - 79 23 LEU CB C 42.89 0.2 1 - 80 23 LEU N N 122.37 0.1 1 - 81 24 THR H H 7.93 0.02 1 - 82 24 THR CA C 64.93 0.2 1 - 83 24 THR CB C 68.64 0.2 1 - 84 24 THR N N 110.35 0.1 1 - 85 25 ALA H H 7.24 0.02 1 - 88 25 ALA N N 122.38 0.1 1 - 89 26 ASP H H 7.80 0.02 1 - 91 28 PRO CA C 61.55 0.2 1 - 92 28 PRO CB C 31.36 0.2 1 - 93 29 ASP H H 8.29 0.02 1 - 94 29 ASP CA C 55.89 0.2 1 - 96 29 ASP N N 119.89 0.1 1 - 97 30 GLY H H 8.68 0.02 1 - 98 30 GLY CA C 45.64 0.2 1 - 99 30 GLY N N 111.81 0.1 1 - 100 31 ILE H H 7.88 0.02 1 - 101 31 ILE CA C 59.64 0.2 1 - 102 31 ILE CB C 40.14 0.2 1 - 103 31 ILE N N 121.13 0.1 1 - 104 32 LYS H H 8.44 0.02 1 - 105 32 LYS CA C 54.60 0.2 1 - 106 32 LYS CB C 36.37 0.2 1 - 107 32 LYS N N 124.61 0.1 1 - 108 33 VAL H H 8.37 0.02 1 - 111 33 VAL N N 118.46 0.1 1 - 112 34 PHE H H 8.66 0.02 1 - 114 35 PRO CA C 62.81 0.2 1 - 115 35 PRO CB C 32.44 0.2 1 - 116 36 ASN H H 8.97 0.02 1 - 117 36 ASN CA C 52.05 0.2 1 - 118 36 ASN CB C 38.92 0.2 1 - 119 36 ASN N N 121.19 0.1 1 - 120 37 GLU H H 9.05 0.02 1 - 121 37 GLU CA C 58.79 0.2 1 - 122 37 GLU CB C 30.27 0.2 1 - 123 37 GLU N N 123.55 0.1 1 - 124 38 GLU H H 8.15 0.02 1 - 125 38 GLU CA C 56.99 0.2 1 - 126 38 GLU CB C 30.15 0.2 1 - 127 38 GLU N N 115.83 0.1 1 - 128 39 ASP H H 7.54 0.02 1 - 129 39 ASP CA C 53.65 0.2 1 - 130 39 ASP CB C 40.48 0.2 1 - 131 39 ASP N N 117.03 0.1 1 - 132 40 LEU H H 8.69 0.02 1 - 133 40 LEU CA C 56.02 0.2 1 - 134 40 LEU CB C 41.95 0.2 1 - 135 40 LEU N N 125.55 0.1 1 - 136 41 THR H H 8.00 0.02 1 - 137 41 THR CA C 62.52 0.2 1 - 138 41 THR CB C 69.07 0.2 1 - 139 41 THR N N 103.01 0.1 1 - 140 42 ASP H H 7.15 0.02 1 - 141 42 ASP CA C 52.62 0.2 1 - 142 42 ASP CB C 42.17 0.2 1 - 143 42 ASP N N 121.80 0.1 1 - 144 43 LEU H H 8.67 0.02 1 - 145 43 LEU CA C 53.71 0.2 1 - 146 43 LEU CB C 44.52 0.2 1 - 147 43 LEU N N 124.58 0.1 1 - 148 44 GLN H H 8.14 0.02 1 - 149 44 GLN CA C 55.28 0.2 1 - 150 44 GLN CB C 29.72 0.2 1 - 151 44 GLN N N 123.74 0.1 1 - 152 45 VAL H H 8.67 0.02 1 - 153 45 VAL CA C 59.54 0.2 1 - 154 45 VAL CB C 37.21 0.2 1 - 155 45 VAL N N 120.82 0.1 1 - 156 46 THR H H 9.39 0.02 1 - 157 46 THR CA C 60.27 0.2 1 - 158 46 THR CB C 71.21 0.2 1 - 159 46 THR N N 116.40 0.1 1 - 160 47 ILE H H 9.17 0.02 1 - 161 47 ILE CA C 59.34 0.2 1 - 162 47 ILE CB C 42.34 0.2 1 - 163 47 ILE N N 121.20 0.1 1 - 164 48 GLU H H 8.73 0.02 1 - 167 48 GLU N N 127.47 0.1 1 - 168 49 GLY H H 9.56 0.02 1 - 170 50 PRO CA C 63.00 0.2 1 - 171 50 PRO CB C 32.09 0.2 1 - 172 51 GLU H H 8.94 0.02 1 - 173 51 GLU CA C 57.62 0.2 1 - 175 51 GLU N N 124.21 0.1 1 - 176 52 GLY H H 9.17 0.02 1 - 178 52 GLY N N 110.41 0.1 1 - 179 53 THR H H 7.50 0.02 1 - 181 54 PRO CA C 63.66 0.2 1 - 182 54 PRO CB C 32.45 0.2 1 - 183 55 TYR H H 6.91 0.02 1 - 184 55 TYR CA C 55.74 0.2 1 - 185 55 TYR CB C 38.17 0.2 1 - 186 55 TYR N N 113.59 0.1 1 - 187 56 ALA H H 7.28 0.02 1 - 188 56 ALA CA C 53.59 0.2 1 - 190 56 ALA N N 122.79 0.1 1 - 191 57 GLY H H 8.71 0.02 1 - 192 57 GLY CA C 45.19 0.2 1 - 193 57 GLY N N 111.34 0.1 1 - 194 58 GLY H H 8.26 0.02 1 - 195 58 GLY CA C 44.48 0.2 1 - 196 58 GLY N N 106.71 0.1 1 - 197 59 LEU H H 9.29 0.02 1 - 198 59 LEU CA C 53.99 0.2 1 - 199 59 LEU CB C 43.11 0.2 1 - 200 59 LEU N N 126.59 0.1 1 - 201 60 PHE H H 8.85 0.02 1 - 202 60 PHE CA C 57.25 0.2 1 - 203 60 PHE CB C 40.26 0.2 1 - 204 60 PHE N N 123.41 0.1 1 - 205 61 ARG H H 9.37 0.02 1 - 206 61 ARG CA C 55.39 0.2 1 - 207 61 ARG CB C 31.35 0.2 1 - 208 61 ARG N N 123.35 0.1 1 - 209 62 MET H H 9.45 0.02 1 - 210 62 MET CA C 54.31 0.2 1 - 211 62 MET CB C 37.25 0.2 1 - 212 62 MET N N 123.60 0.1 1 - 213 63 LYS H H 9.07 0.02 1 - 214 63 LYS CA C 54.35 0.2 1 - 215 63 LYS CB C 36.04 0.2 1 - 216 63 LYS N N 119.72 0.1 1 - 217 64 LEU H H 8.96 0.02 1 - 218 64 LEU CA C 52.68 0.2 1 - 219 64 LEU CB C 44.90 0.2 1 - 220 64 LEU N N 122.92 0.1 1 - 221 65 LEU H H 9.01 0.02 1 - 222 65 LEU CA C 52.88 0.2 1 - 223 65 LEU CB C 43.66 0.2 1 - 224 65 LEU N N 122.05 0.1 1 - 225 66 LEU H H 9.02 0.02 1 - 226 66 LEU CA C 55.36 0.2 1 - 228 66 LEU N N 126.50 0.1 1 - 229 67 GLY H H 7.90 0.02 1 - 230 67 GLY CA C 44.12 0.2 1 - 231 67 GLY N N 108.49 0.1 1 - 232 68 LYS H H 8.39 0.02 1 - 233 68 LYS CA C 58.13 0.2 1 - 234 68 LYS CB C 32.16 0.2 1 - 235 68 LYS N N 116.11 0.1 1 - 236 69 ASP H H 8.52 0.02 1 - 239 69 ASP N N 115.74 0.1 1 - 240 70 PHE H H 7.70 0.02 1 - 242 71 PRO CA C 63.93 0.2 1 - 243 71 PRO CB C 32.19 0.2 1 - 244 72 ALA H H 8.55 0.02 1 - 247 72 ALA N N 128.04 0.1 1 - 248 73 SER H H 7.84 0.02 1 - 250 75 PRO CA C 61.88 0.2 1 - 251 75 PRO CB C 32.45 0.2 1 - 252 76 LYS H H 7.92 0.02 1 - 253 76 LYS CA C 55.54 0.2 1 - 255 76 LYS N N 117.96 0.1 1 - 256 77 GLY H H 8.34 0.02 1 - 257 77 GLY CA C 44.44 0.2 1 - 258 77 GLY N N 107.05 0.1 1 - 259 78 TYR H H 8.69 0.02 1 - 260 78 TYR CA C 55.97 0.2 1 - 261 78 TYR CB C 41.55 0.2 1 - 262 78 TYR N N 118.88 0.1 1 - 263 79 PHE H H 10.05 0.02 1 - 264 79 PHE CA C 60.46 0.2 1 - 265 79 PHE CB C 39.31 0.2 1 - 266 79 PHE N N 122.13 0.1 1 - 267 80 LEU H H 9.41 0.02 1 - 268 80 LEU CA C 55.29 0.2 1 - 269 80 LEU CB C 41.47 0.2 1 - 270 80 LEU N N 125.46 0.1 1 - 271 81 THR H H 7.48 0.02 1 - 272 81 THR CA C 62.95 0.2 1 - 273 81 THR CB C 71.31 0.2 1 - 274 81 THR N N 118.15 0.1 1 - 275 82 LYS H H 8.47 0.02 1 - 276 82 LYS CA C 57.32 0.2 1 - 277 82 LYS CB C 31.91 0.2 1 - 278 82 LYS N N 127.15 0.1 1 - 279 83 ILE H H 8.22 0.02 1 - 280 83 ILE CA C 60.02 0.2 1 - 281 83 ILE CB C 41.38 0.2 1 - 282 83 ILE N N 120.57 0.1 1 - 283 84 PHE H H 8.33 0.02 1 - 286 84 PHE N N 127.41 0.1 1 - 287 85 HIS H H 9.47 0.02 1 - 289 86 PRO CA C 65.36 0.2 1 - 290 86 PRO CB C 32.57 0.2 1 - 291 87 ASN H H 11.44 0.02 1 - 292 87 ASN CA C 53.28 0.2 1 - 293 87 ASN CB C 41.02 0.2 1 - 294 87 ASN N N 116.42 0.1 1 - 295 88 VAL H H 7.37 0.02 1 - 296 88 VAL CA C 60.66 0.2 1 - 298 88 VAL N N 118.21 0.1 1 - 299 89 GLY H H 9.37 0.02 1 - 300 89 GLY CA C 44.57 0.2 1 - 301 89 GLY N N 112.44 0.1 1 - 302 90 ALA H H 8.82 0.02 1 - 303 90 ALA CA C 55.02 0.2 1 - 304 90 ALA CB C 18.38 0.2 1 - 305 90 ALA N N 123.47 0.1 1 - 306 91 ASN H H 8.70 0.02 1 - 307 91 ASN CA C 52.32 0.2 1 - 309 91 ASN N N 114.73 0.1 1 - 310 92 GLY H H 8.21 0.02 1 - 311 92 GLY CA C 45.44 0.2 1 - 312 92 GLY N N 106.71 0.1 1 - 313 93 GLU H H 8.94 0.02 1 - 314 93 GLU CA C 56.96 0.2 1 - 315 93 GLU CB C 29.67 0.2 1 - 316 93 GLU N N 122.94 0.1 1 - 317 94 ILE H H 7.83 0.02 1 - 318 94 ILE CA C 61.12 0.2 1 - 319 94 ILE CB C 38.63 0.2 1 - 320 94 ILE N N 124.27 0.1 1 - 321 95 CYS H H 7.95 0.02 1 - 322 95 CYS CA C 61.44 0.2 1 - 323 95 CYS CB C 30.00 0.2 1 - 324 95 CYS N N 128.55 0.1 1 - 325 96 VAL H H 8.22 0.02 1 - 326 96 VAL CA C 64.04 0.2 1 - 327 96 VAL CB C 31.83 0.2 1 - 328 96 VAL N N 126.57 0.1 1 - 329 97 ASN H H 9.19 0.02 1 - 333 102 ASP CA C 54.35 0.2 1 - 334 102 ASP CB C 40.49 0.2 1 - 335 103 TRP H H 7.58 0.02 1 - 336 103 TRP CA C 59.00 0.2 1 - 337 103 TRP CB C 30.09 0.2 1 - 338 103 TRP N N 119.08 0.1 1 - 339 104 THR H H 5.87 0.02 1 - 340 104 THR CA C 59.33 0.2 1 - 341 104 THR CB C 71.39 0.2 1 - 342 104 THR N N 117.35 0.1 1 - 343 105 ALA H H 8.10 0.02 1 - 344 105 ALA CA C 53.35 0.2 1 - 345 105 ALA CB C 18.56 0.2 1 - 346 105 ALA N N 119.68 0.1 1 - 347 106 GLU H H 7.75 0.02 1 - 348 106 GLU CA C 56.76 0.2 1 - 349 106 GLU CB C 29.42 0.2 1 - 350 106 GLU N N 114.41 0.1 1 - 351 107 LEU H H 7.00 0.02 1 - 352 107 LEU CA C 55.13 0.2 1 - 354 107 LEU N N 120.51 0.1 1 - 355 108 GLY H H 7.47 0.02 1 - 356 108 GLY CA C 44.93 0.2 1 - 357 108 GLY N N 103.80 0.1 1 - 358 109 ILE H H 10.24 0.02 1 - 359 109 ILE CA C 64.49 0.2 1 - 360 109 ILE CB C 37.47 0.2 1 - 361 109 ILE N N 121.05 0.1 1 - 362 110 ARG H H 9.57 0.02 1 - 363 110 ARG CA C 60.95 0.2 1 - 364 110 ARG CB C 30.43 0.2 1 - 365 110 ARG N N 121.41 0.1 1 - 366 111 HIS H H 7.85 0.02 1 - 367 111 HIS CA C 60.52 0.2 1 - 368 111 HIS CB C 31.89 0.2 1 - 369 111 HIS N N 115.46 0.1 1 - 370 112 VAL H H 7.88 0.02 1 - 371 112 VAL CA C 66.18 0.2 1 - 372 112 VAL CB C 31.30 0.2 1 - 373 112 VAL N N 120.63 0.1 1 - 374 113 LEU H H 8.08 0.02 1 - 375 113 LEU CA C 58.02 0.2 1 - 376 113 LEU CB C 40.81 0.2 1 - 377 113 LEU N N 118.19 0.1 1 - 378 114 LEU H H 8.17 0.02 1 - 379 114 LEU CA C 57.92 0.2 1 - 380 114 LEU CB C 40.89 0.2 1 - 381 114 LEU N N 118.44 0.1 1 - 382 115 THR H H 8.28 0.02 1 - 383 115 THR CA C 67.17 0.2 1 - 384 115 THR CB C 67.93 0.2 1 - 385 115 THR N N 118.46 0.1 1 - 386 116 ILE H H 8.13 0.02 1 - 387 116 ILE CA C 65.89 0.2 1 - 388 116 ILE CB C 37.33 0.2 1 - 389 116 ILE N N 122.88 0.1 1 - 390 117 LYS H H 8.00 0.02 1 - 391 117 LYS CA C 61.13 0.2 1 - 392 117 LYS CB C 32.35 0.2 1 - 393 117 LYS N N 119.31 0.1 1 - 394 118 CYS H H 8.14 0.02 1 - 395 118 CYS CA C 63.22 0.2 1 - 396 118 CYS CB C 26.38 0.2 1 - 397 118 CYS N N 114.77 0.1 1 - 398 119 LEU H H 8.12 0.02 1 - 399 119 LEU CA C 56.61 0.2 1 - 400 119 LEU CB C 42.41 0.2 1 - 401 119 LEU N N 121.62 0.1 1 - 402 120 LEU H H 7.70 0.02 1 - 403 120 LEU CA C 58.15 0.2 1 - 404 120 LEU CB C 41.13 0.2 1 - 405 120 LEU N N 118.50 0.1 1 - 406 121 ILE H H 7.14 0.02 1 - 409 121 ILE N N 116.63 0.1 1 - 410 122 HIS H H 8.56 0.02 1 - 412 125 PRO CA C 67.34 0.2 1 - 413 125 PRO CB C 31.22 0.2 1 - 414 126 GLU H H 8.16 0.02 1 - 415 126 GLU CA C 58.79 0.2 1 - 416 126 GLU CB C 30.27 0.2 1 - 417 126 GLU N N 115.82 0.1 1 - 418 127 SER H H 8.14 0.02 1 - 419 127 SER CA C 56.94 0.2 1 - 420 127 SER CB C 62.14 0.2 1 - 421 127 SER N N 115.76 0.1 1 - 422 128 ALA H H 7.75 0.02 1 - 423 128 ALA CA C 52.88 0.2 1 - 424 128 ALA CB C 19.42 0.2 1 - 425 128 ALA N N 123.20 0.1 1 - 426 129 LEU H H 7.96 0.02 1 - 427 129 LEU CA C 55.98 0.2 1 - 428 129 LEU CB C 43.47 0.2 1 - 429 129 LEU N N 123.18 0.1 1 - 430 130 ASN H H 7.83 0.02 1 - 431 130 ASN CA C 51.40 0.2 1 - 432 130 ASN CB C 37.63 0.2 1 - 433 130 ASN N N 116.43 0.1 1 - 434 131 GLU H H 8.79 0.02 1 - 435 131 GLU CA C 59.50 0.2 1 - 436 131 GLU CB C 29.53 0.2 1 - 437 131 GLU N N 123.74 0.1 1 - 438 132 GLU H H 8.33 0.02 1 - 439 132 GLU CA C 59.20 0.2 1 - 440 132 GLU CB C 29.67 0.2 1 - 441 132 GLU N N 120.50 0.1 1 - 442 133 ALA H H 7.19 0.02 1 - 443 133 ALA CA C 54.77 0.2 1 - 445 133 ALA N N 118.82 0.1 1 - 446 134 GLY H H 8.27 0.02 1 - 447 134 GLY CA C 47.49 0.2 1 - 448 134 GLY N N 102.32 0.1 1 - 449 135 ARG H H 8.12 0.02 1 - 450 135 ARG CA C 59.22 0.2 1 - 451 135 ARG CB C 29.92 0.2 1 - 452 135 ARG N N 119.97 0.1 1 - 453 136 LEU H H 8.17 0.02 1 - 454 136 LEU CA C 57.64 0.2 1 - 455 136 LEU CB C 43.08 0.2 1 - 456 136 LEU N N 117.88 0.1 1 - 457 137 LEU H H 7.83 0.02 1 - 458 137 LEU CA C 59.03 0.2 1 - 459 137 LEU CB C 41.73 0.2 1 - 460 137 LEU N N 117.99 0.1 1 - 461 138 LEU H H 6.89 0.02 1 - 462 138 LEU CA C 56.37 0.2 1 - 463 138 LEU CB C 43.27 0.2 1 - 464 138 LEU N N 112.86 0.1 1 - 465 139 GLU H H 8.51 0.02 1 - 466 139 GLU CA C 57.98 0.2 1 - 467 139 GLU CB C 31.49 0.2 1 - 468 139 GLU N N 117.27 0.1 1 - 469 140 ASN H H 9.15 0.02 1 - 470 140 ASN CA C 52.48 0.2 1 - 471 140 ASN CB C 37.57 0.2 1 - 472 140 ASN N N 118.03 0.1 1 - 473 141 TYR H H 9.14 0.02 1 - 474 141 TYR CA C 63.32 0.2 1 - 475 141 TYR CB C 38.55 0.2 1 - 476 141 TYR N N 126.46 0.1 1 - 477 142 GLU H H 8.72 0.02 1 - 478 142 GLU CA C 59.60 0.2 1 - 479 142 GLU CB C 28.95 0.2 1 - 480 142 GLU N N 115.20 0.1 1 - 481 143 GLU H H 7.61 0.02 1 - 482 143 GLU CA C 58.30 0.2 1 - 483 143 GLU CB C 29.56 0.2 1 - 484 143 GLU N N 120.68 0.1 1 - 485 144 TYR H H 7.79 0.02 1 - 486 144 TYR CA C 61.18 0.2 1 - 487 144 TYR CB C 36.46 0.2 1 - 488 144 TYR N N 120.92 0.1 1 - 489 145 ALA H H 8.66 0.02 1 - 490 145 ALA CA C 54.84 0.2 1 - 491 145 ALA CB C 17.29 0.2 1 - 492 145 ALA N N 121.05 0.1 1 - 493 146 ALA H H 7.83 0.02 1 - 494 146 ALA CA C 55.03 0.2 1 - 495 146 ALA CB C 18.01 0.2 1 - 496 146 ALA N N 119.18 0.1 1 - 497 147 ARG H H 7.83 0.02 1 - 498 147 ARG CA C 58.22 0.2 1 - 499 147 ARG CB C 28.99 0.2 1 - 500 147 ARG N N 119.19 0.1 1 - 501 148 ALA H H 8.44 0.02 1 - 502 148 ALA CA C 54.82 0.2 1 - 503 148 ALA CB C 17.61 0.2 1 - 504 148 ALA N N 120.07 0.1 1 - 505 149 ARG H H 8.52 0.02 1 - 506 149 ARG CA C 58.97 0.2 1 - 507 149 ARG CB C 30.46 0.2 1 - 508 149 ARG N N 120.53 0.1 1 - 509 150 LEU H H 7.85 0.02 1 - 510 150 LEU CA C 57.83 0.2 1 - 511 150 LEU CB C 41.64 0.2 1 - 512 150 LEU N N 120.93 0.1 1 - 513 151 LEU H H 7.66 0.02 1 - 514 151 LEU CA C 57.24 0.2 1 - 515 151 LEU CB C 41.17 0.2 1 - 516 151 LEU N N 115.76 0.1 1 - 517 152 THR H H 7.90 0.02 1 - 518 152 THR CA C 66.94 0.2 1 - 519 152 THR CB C 68.53 0.2 1 - 520 152 THR N N 120.48 0.1 1 - 521 153 GLU H H 8.30 0.02 1 - 522 153 GLU CA C 58.26 0.2 1 - 523 153 GLU CB C 29.44 0.2 1 - 524 153 GLU N N 123.84 0.1 1 - 525 154 ILE H H 7.89 0.02 1 - 526 154 ILE CA C 63.14 0.2 1 - 527 154 ILE CB C 39.25 0.2 1 - 528 154 ILE N N 118.48 0.1 1 - 529 155 HIS H H 8.21 0.02 1 - 532 155 HIS N N 117.84 0.1 1 - 533 156 GLY H H 8.23 0.02 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr17507.str.corr b/train_model/shifts/bmr17507.str.corr deleted file mode 100644 index 35b7267..0000000 --- a/train_model/shifts/bmr17507.str.corr +++ /dev/null @@ -1,1586 +0,0 @@ -data_17507 - -#Corrected using PDB structure: 1Q2UA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -#170 E CB 39.39 29.26 -#171 A CB 29.44 18.43 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -#128 L H 11.33 8.22 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A 0.02 0.64 0.19 -0.16 -0.00 -# -#bmr17507.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr17507.str file): -#HA CA CB CO N HN -#N/A +0.33 +0.33 +0.19 -0.16 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A +/-0.12 +/-0.14 +/-0.13 +/-0.26 +/-0.05 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A 0.976 0.991 0.799 0.905 0.683 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A 0.793 0.870 0.886 1.718 0.342 -# -#*Note: CA and CB offsets differences were greater than 0.5ppm, -# Please check for possible misassignment or deuterate effects - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -DJ-1 backbone assignment -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Eliezer David . . - 2 Malgieri Gaetano . . - - stop_ - - _BMRB_accession_number 17507 - _BMRB_flat_file_name bmr17507.str - _Entry_type original - _Submission_date 2011-03-04 - _Accession_date 2011-03-04 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details . - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - "1H chemical shifts" 171 - "13C chemical shifts" 533 - "15N chemical shifts" 171 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2011-03-14 original author . - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_citation_1 - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title 'Structural effects of Parkinson s disease linked DJ-1 mutations' - _Citation_status published - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID 18436956 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Malgieri Gaetano . . - 2 Eliezer David . . - - stop_ - - _Journal_abbreviation 'Protein Sci.' - _Journal_volume 17 - _Journal_issue 5 - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first 855 - _Page_last 868 - _Year 2008 - _Details . - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name 'DJ-1 protein' - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - DJ-1 $DJ-1 - - stop_ - - _System_molecular_weight . - _System_physical_state native - _System_oligomer_state ? - _System_paramagnetic no - _System_thiol_state . - _Database_query_date . - _Details . - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_DJ-1 - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common DJ-1 - _Molecular_mass . - _Mol_thiol_state 'all free' - _Details . - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 197 - _Mol_residue_sequence -; -MASKRALVILAKGAEEMETV -IPVDVMRRAGIKVTVAGLAG -KDPVQCSRDVVICPDASLED -AKKEGPYDVVVLPGGNLGAQ -NLSESAAVKEILKEQENRKG -LIAAICAGPTALLAHEIGFG -SKVTTHPLAKDKMMNGGHYT -YSENRVEKDGLILTSRGPGT -SFEFALAIVEALNGKEVAAQ -VKAPLVLKDLEHHHHHH -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 ALA 3 SER 4 LYS 5 ARG - 6 ALA 7 LEU 8 VAL 9 ILE 10 LEU - 11 ALA 12 LYS 13 GLY 14 ALA 15 GLU - 16 GLU 17 MET 18 GLU 19 THR 20 VAL - 21 ILE 22 PRO 23 VAL 24 ASP 25 VAL - 26 MET 27 ARG 28 ARG 29 ALA 30 GLY - 31 ILE 32 LYS 33 VAL 34 THR 35 VAL - 36 ALA 37 GLY 38 LEU 39 ALA 40 GLY - 41 LYS 42 ASP 43 PRO 44 VAL 45 GLN - 46 CYS 47 SER 48 ARG 49 ASP 50 VAL - 51 VAL 52 ILE 53 CYS 54 PRO 55 ASP - 56 ALA 57 SER 58 LEU 59 GLU 60 ASP - 61 ALA 62 LYS 63 LYS 64 GLU 65 GLY - 66 PRO 67 TYR 68 ASP 69 VAL 70 VAL - 71 VAL 72 LEU 73 PRO 74 GLY 75 GLY - 76 ASN 77 LEU 78 GLY 79 ALA 80 GLN - 81 ASN 82 LEU 83 SER 84 GLU 85 SER - 86 ALA 87 ALA 88 VAL 89 LYS 90 GLU - 91 ILE 92 LEU 93 LYS 94 GLU 95 GLN - 96 GLU 97 ASN 98 ARG 99 LYS 100 GLY - 101 LEU 102 ILE 103 ALA 104 ALA 105 ILE - 106 CYS 107 ALA 108 GLY 109 PRO 110 THR - 111 ALA 112 LEU 113 LEU 114 ALA 115 HIS - 116 GLU 117 ILE 118 GLY 119 PHE 120 GLY - 121 SER 122 LYS 123 VAL 124 THR 125 THR - 126 HIS 127 PRO 128 LEU 129 ALA 130 LYS - 131 ASP 132 LYS 133 MET 134 MET 135 ASN - 136 GLY 137 GLY 138 HIS 139 TYR 140 THR - 141 TYR 142 SER 143 GLU 144 ASN 145 ARG - 146 VAL 147 GLU 148 LYS 149 ASP 150 GLY - 151 LEU 152 ILE 153 LEU 154 THR 155 SER - 156 ARG 157 GLY 158 PRO 159 GLY 160 THR - 161 SER 162 PHE 163 GLU 164 PHE 165 ALA - 166 LEU 167 ALA 168 ILE 169 VAL 170 GLU - 171 ALA 172 LEU 173 ASN 174 GLY 175 LYS - 176 GLU 177 VAL 178 ALA 179 ALA 180 GLN - 181 VAL 182 LYS 183 ALA 184 PRO 185 LEU - 186 VAL 187 LEU 188 LYS 189 ASP 190 LEU - 191 GLU 192 HIS 193 HIS 194 HIS 195 HIS - 196 HIS 197 HIS - - stop_ - - _Sequence_homology_query_date . - _Sequence_homology_query_revised_last_date 2011-03-19 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1J42 "Crystal Structure Of Human Dj-1" 95.94 189 99.47 99.47 3.34e-103 - PDB 1PE0 "Crystal Structure Of The K130r Mutant Of Human Dj-1" 100.00 197 99.49 100.00 1.11e-109 - PDB 1SOA "Human Dj-1 With Sulfinic Acid" 95.94 189 99.47 99.47 3.39e-103 - PDB 2R1T "Dopamine Quinone Conjugation To Dj-1" 94.92 187 99.47 99.47 5.15e-102 - PDB 2R1U "Dj-1 Activation By Catechol Quinone Modification" 94.92 187 100.00 100.00 7.01e-103 - PDB 2RK3 "Structure Of A104t Dj-1" 100.00 197 99.49 99.49 1.87e-109 - PDB 2RK4 "Structure Of M26i Dj-1" 100.00 197 99.49 100.00 2.25e-109 - PDB 2RK6 "Structure Of E163k Dj-1" 95.94 192 98.94 99.47 1.49e-102 - PDB 3B36 "Structure Of M26l Dj-1" 95.94 192 99.47 100.00 1.03e-103 - PDB 3B38 "Structure Of A104v Dj-1" 95.94 192 99.47 99.47 1.45e-103 - PDB 3B3A "Structure Of E163kR145E DJ-1" 95.94 192 98.94 99.47 6.40e-103 - PDB 3CY6 "Crystal Structure Of E18q Dj-1" 100.00 197 99.49 100.00 1.09e-109 - PDB 3CYF "Crystal Structure Of E18n Dj-1" 100.00 197 98.98 98.98 3.06e-108 - PDB 3CZ9 "Crystal Structure Of E18l Dj-1" 100.00 197 99.49 99.49 4.93e-109 - PDB 3CZA "Crystal Structure Of E18d Dj-1" 100.00 197 99.49 100.00 1.69e-109 - PDB 3EZG "Crystal Structure Of E18q Dj-1 With Oxidized C106" 99.49 196 98.98 99.49 9.07e-108 - PDB 3F71 "Crystal Structure Of E18d Dj-1 With Oxidized C106" 99.49 196 98.98 99.49 1.15e-107 - GB ADQ32403 "Parkinson disease (autosomal recessive, early onset) 7 [synthetic construct]" 95.94 189 99.47 99.47 2.37e-103 - REF NP_009193 "protein DJ-1 [Homo sapiens]" 95.94 189 100.00 100.00 1.84e-104 - REF XP_001158259 "PREDICTED: similar to DJ-1 isoform 6 [Pan troglodytes]" 95.94 189 99.47 100.00 2.85e-104 - REF XP_002750288 "PREDICTED: protein DJ-1-like [Callithrix jacchus]" 95.94 189 98.94 100.00 1.08e-103 - REF XP_002811594 "PREDICTED: protein DJ-1-like isoform 1 [Pongo abelii]" 95.94 189 98.94 100.00 9.62e-104 - REF XP_521268 "PREDICTED: similar to DJ-1 isoform 2 [Pan troglodytes]" 95.94 189 98.94 100.00 7.13e-104 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $DJ-1 Human 9606 Eukaryota Metazoa Homo sapiens - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $DJ-1 'recombinant technology' . Escherichia coli . pET24d - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $DJ-1 0.3 mM '[U-13C; U-15N; U-2H]' - DTT 2 mM 'natural abundance' - 'sodium phosphate' 20 mM 'natural abundance' - H2O 90 % 'natural abundance' - D2O 10 % 'natural abundance' - - stop_ - -save_ - - -save_sample_2 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $DJ-1 0.3 mM '[U-100% 15N]' - DTT 2 mM 'natural abundance' - 'sodium phosphate' 20 mM 'natural abundance' - H2O 90 % 'natural abundance' - D2O 10 % 'natural abundance' - - stop_ - -save_ - - -save_sample_3 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $DJ-1 0.3 mM '[U-13C; U-15N]' - DTT 2 mM 'natural abundance' - 'sodium phosphate' 20 mM 'natural abundance' - H2O 90 % 'natural abundance' - D2O 10 % 'natural abundance' - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_NMRView - _Saveframe_category software - - _Name NMRView - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Johnson, One Moon Scientific' . . - - stop_ - - loop_ - _Task - - 'chemical shift assignment' - 'data analysis' - - stop_ - - _Details . - -save_ - - -save_NMRPipe - _Saveframe_category software - - _Name NMRPipe - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . - - stop_ - - loop_ - _Task - - 'chemical shift assignment' - 'data analysis' - processing - - stop_ - - _Details . - -save_ - - -save_VNMR - _Saveframe_category software - - _Name VNMR - _Version . - - loop_ - _Vendor - _Address - _Electronic_address - - Varian . . - - stop_ - - loop_ - _Task - - collection - - stop_ - - _Details . - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 900 - _Details . - -save_ - - -save_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model INOVA - _Field_strength 600 - _Details cold-probe - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_2D_1H-15N_HSQC_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $sample_2 - -save_ - - -save_3D_HNCACB_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCACB' - _Sample_label $sample_1 - -save_ - - -save_3D_CBCA(CO)NH_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D CBCA(CO)NH' - _Sample_label $sample_1 - -save_ - - -save_3D_HNCO_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HNCO' - _Sample_label $sample_1 - -save_ - - -save_3D_HN(CA)CO_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '3D HN(CA)CO' - _Sample_label $sample_1 - -save_ - - -save_2D_1H-15N_HSQC_6 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D 1H-15N HSQC' - _Sample_label $sample_1 - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - _Details . - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 300 . K - pH 6 . pH - pressure 1 . atm - 'ionic strength' 20 . mM - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 - DSS C 13 'methyl protons' ppm 0.00 n/a indirect . . . 0.251449530 - DSS N 15 'methyl protons' ppm 0.00 n/a indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# The values other than 1 are used for those atoms with different # -# chemical shifts that cannot be assigned to stereospecific atoms # -# or to specific residues or chains. # -# # -# Index Value Definition # -# # -# 1 Unique (including isolated methyl protons, # -# geminal atoms, and geminal methyl # -# groups with identical chemical shifts) # -# (e.g. ILE HD11, HD12, HD13 protons) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups (e.g. ASP HB2 and HB3 # -# protons, LEU CD1 and CD2 carbons, or # -# LEU HD11, HD12, HD13 and HD21, HD22, # -# HD23 methyl protons) # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. TYR HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. LYS HG and # -# HD protons or TRP HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # -# 6 Intermolecular ambiguities (e.g. ASP 31 CA # -# in monomer 1 and ASP 31 CA in monomer 2 # -# of an asymmetrical homodimer, duplex # -# DNA assignments, or other assignments # -# that may apply to atoms in one or more # -# molecule in the molecular assembly) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Experiment_label - - '2D 1H-15N HSQC' - '3D HNCACB' - '3D CBCA(CO)NH' - '3D HNCO' - '3D HN(CA)CO' - - stop_ - - loop_ - _Sample_label - - $sample_2 - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name DJ-1 - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 3 SER CA C 59.06 0.30 1 - 2 3 SER CB C 64.43 0.30 1 - 3 4 LYS H H 8.85 0.01 1 - 4 4 LYS C C 175.85 0.30 1 - 5 4 LYS CA C 55.02 0.30 1 - 6 4 LYS CB C 33.58 0.30 1 - 7 4 LYS N N 123.11 0.15 1 - 8 5 ARG H H 9.86 0.01 1 - 9 5 ARG C C 175.73 0.30 1 - 10 5 ARG CA C 55.09 0.30 1 - 11 5 ARG CB C 34.81 0.30 1 - 12 5 ARG N N 119.38 0.15 1 - 13 6 ALA H H 9.19 0.01 1 - 14 6 ALA C C 174.08 0.30 1 - 15 6 ALA CA C 49.85 0.30 1 - 16 6 ALA CB C 25.69 0.30 1 - 17 6 ALA N N 123.46 0.15 1 - 18 7 LEU H H 8.23 0.01 1 - 19 7 LEU C C 174.11 0.30 1 - 20 7 LEU CA C 53.20 0.30 1 - 21 7 LEU CB C 42.69 0.30 1 - 22 7 LEU N N 124.17 0.15 1 - 23 8 VAL H H 8.76 0.01 1 - 24 8 VAL C C 174.37 0.30 1 - 25 8 VAL CA C 60.83 0.30 1 - 26 8 VAL CB C 32.95 0.30 1 - 27 8 VAL N N 127.45 0.15 1 - 28 9 ILE H H 7.54 0.01 1 - 29 9 ILE C C 173.16 0.30 1 - 30 9 ILE CA C 62.65 0.30 1 - 31 9 ILE CB C 37.30 0.30 1 - 32 9 ILE N N 125.53 0.15 1 - 33 10 LEU H H 9.08 0.01 1 - 34 10 LEU C C 173.36 0.30 1 - 35 10 LEU CA C 53.99 0.30 1 - 36 10 LEU CB C 44.16 0.30 1 - 37 10 LEU N N 130.33 0.15 1 - 38 11 ALA H H 9.69 0.01 1 - 39 11 ALA C C 176.43 0.30 1 - 40 11 ALA CA C 49.34 0.30 1 - 42 11 ALA N N 134.44 0.15 1 - 43 12 LYS H H 8.71 0.01 1 - 44 12 LYS C C 176.97 0.30 1 - 45 12 LYS CA C 58.47 0.30 1 - 46 12 LYS CB C 31.93 0.30 1 - 47 12 LYS N N 120.36 0.15 1 - 48 13 GLY H H 8.49 0.01 1 - 49 13 GLY C C 175.92 0.30 1 - 50 13 GLY CA C 45.05 0.30 1 - 51 13 GLY N N 108.19 0.15 1 - 52 14 ALA H H 8.22 0.01 1 - 53 14 ALA C C 176.70 0.30 1 - 57 15 GLU H H 7.65 0.01 1 - 58 15 GLU C C 179.29 0.30 1 - 59 15 GLU CA C 56.97 0.30 1 - 60 15 GLU CB C 29.89 0.30 1 - 61 15 GLU N N 126.11 0.15 1 - 62 16 GLU C C 180.65 0.30 1 - 63 17 MET H H 9.59 0.01 1 - 64 17 MET C C 177.64 0.30 1 - 65 17 MET CA C 61.24 0.30 1 - 66 17 MET CB C 33.27 0.30 1 - 67 17 MET N N 123.11 0.15 1 - 68 18 GLU H H 7.19 0.01 1 - 69 18 GLU C C 174.38 0.30 1 - 70 18 GLU CA C 56.45 0.30 1 - 71 18 GLU CB C 28.39 0.30 1 - 73 19 THR H H 7.26 0.01 1 - 74 19 THR C C 175.71 0.30 1 - 75 19 THR CA C 66.01 0.30 1 - 76 19 THR CB C 68.73 0.30 1 - 77 19 THR N N 110.78 0.15 1 - 78 20 VAL C C 176.60 0.30 1 - 79 20 VAL CA C 67.08 0.30 1 - 80 20 VAL CB C 31.72 0.30 1 - 81 21 ILE H H 8.11 0.01 1 - 82 21 ILE C C 174.49 0.30 1 - 83 21 ILE CA C 67.08 0.30 1 - 84 21 ILE CB C 35.44 0.30 1 - 85 21 ILE N N 116.69 0.15 1 - 86 22 PRO C C 177.78 0.30 1 - 87 22 PRO CA C 66.19 0.30 1 - 88 22 PRO CB C 29.96 0.30 1 - 89 23 VAL H H 7.05 0.01 1 - 90 23 VAL C C 175.94 0.30 1 - 91 23 VAL CA C 68.23 0.30 1 - 92 23 VAL CB C 31.81 0.30 1 - 93 23 VAL N N 115.24 0.15 1 - 94 24 ASP H H 8.29 0.01 1 - 95 24 ASP C C 176.54 0.30 1 - 96 24 ASP CA C 57.01 0.30 1 - 97 24 ASP CB C 38.76 0.30 1 - 98 24 ASP N N 116.91 0.15 1 - 99 25 VAL H H 8.55 0.01 1 - 100 25 VAL C C 177.32 0.30 1 - 101 25 VAL CA C 68.15 0.30 1 - 102 25 VAL CB C 31.08 0.30 1 - 103 25 VAL N N 115.42 0.15 1 - 104 26 MET H H 8.38 0.01 1 - 105 26 MET C C 178.51 0.30 1 - 106 26 MET CA C 61.18 0.30 1 - 107 26 MET CB C 33.67 0.30 1 - 108 26 MET N N 113.96 0.15 1 - 109 27 ARG H H 8.24 0.01 1 - 110 27 ARG C C 182.44 0.30 1 - 111 27 ARG CA C 61.17 0.30 1 - 112 27 ARG CB C 29.34 0.30 1 - 113 27 ARG N N 119.92 0.15 1 - 114 28 ARG H H 8.94 0.01 1 - 115 28 ARG C C 177.84 0.30 1 - 116 28 ARG CA C 59.63 0.30 1 - 118 28 ARG N N 122.53 0.15 1 - 119 29 ALA H H 7.45 0.01 1 - 120 29 ALA C C 176.44 0.30 1 - 121 29 ALA CA C 51.91 0.30 1 - 122 29 ALA CB C 20.88 0.30 1 - 123 29 ALA N N 118.83 0.15 1 - 124 30 GLY H H 7.86 0.01 1 - 125 30 GLY C C 175.06 0.30 1 - 126 30 GLY CA C 45.46 0.30 1 - 127 30 GLY N N 105.58 0.15 1 - 128 31 ILE H H 7.68 0.01 1 - 129 31 ILE C C 175.92 0.30 1 - 130 31 ILE CA C 61.29 0.30 1 - 131 31 ILE CB C 38.00 0.30 1 - 132 31 ILE N N 122.94 0.15 1 - 133 32 LYS H H 8.65 0.01 1 - 134 32 LYS C C 175.89 0.30 1 - 135 32 LYS CA C 55.71 0.30 1 - 136 32 LYS CB C 31.42 0.30 1 - 137 32 LYS N N 128.63 0.15 1 - 138 33 VAL H H 9.50 0.01 1 - 139 33 VAL C C 175.69 0.30 1 - 140 33 VAL CA C 60.90 0.30 1 - 141 33 VAL CB C 33.02 0.30 1 - 142 33 VAL N N 131.26 0.15 1 - 143 34 THR H H 9.12 0.01 1 - 144 34 THR C C 172.86 0.30 1 - 145 34 THR CA C 62.09 0.30 1 - 146 34 THR CB C 70.41 0.30 1 - 147 34 THR N N 126.00 0.15 1 - 148 35 VAL H H 10.10 0.01 1 - 149 35 VAL C C 174.47 0.30 1 - 150 35 VAL CA C 62.17 0.30 1 - 152 35 VAL N N 131.09 0.15 1 - 153 36 ALA H H 9.17 0.01 1 - 154 36 ALA C C 176.56 0.30 1 - 155 36 ALA CA C 49.00 0.30 1 - 156 36 ALA CB C 21.95 0.30 1 - 157 36 ALA N N 132.13 0.15 1 - 158 37 GLY H H 9.13 0.01 1 - 159 37 GLY C C 174.76 0.30 1 - 160 37 GLY CA C 44.54 0.30 1 - 161 37 GLY N N 110.03 0.15 1 - 162 38 LEU H H 8.42 0.01 1 - 163 38 LEU C C 177.39 0.30 1 - 164 38 LEU CA C 58.65 0.30 1 - 166 38 LEU N N 130.22 0.15 1 - 167 39 ALA H H 8.74 0.01 1 - 168 39 ALA C C 176.70 0.30 1 - 169 39 ALA CA C 51.70 0.30 1 - 170 39 ALA CB C 18.92 0.30 1 - 171 39 ALA N N 118.07 0.15 1 - 172 40 GLY H H 7.37 0.01 1 - 173 40 GLY C C 173.22 0.30 1 - 174 40 GLY CA C 44.89 0.30 1 - 175 40 GLY N N 105.35 0.15 1 - 176 41 LYS H H 8.81 0.01 1 - 177 41 LYS C C 175.27 0.30 1 - 178 41 LYS CA C 55.99 0.30 1 - 179 41 LYS CB C 32.80 0.30 1 - 181 42 ASP H H 7.79 0.01 1 - 182 42 ASP C C 172.89 0.30 1 - 183 42 ASP CA C 53.78 0.30 1 - 184 42 ASP CB C 39.14 0.30 1 - 185 42 ASP N N 119.29 0.15 1 - 186 43 PRO C C 176.10 0.30 1 - 187 43 PRO CA C 63.84 0.30 1 - 188 43 PRO CB C 32.20 0.30 1 - 189 44 VAL H H 8.87 0.01 1 - 190 44 VAL C C 174.05 0.30 1 - 191 44 VAL CA C 62.22 0.30 1 - 192 44 VAL CB C 34.04 0.30 1 - 193 44 VAL N N 124.78 0.15 1 - 194 45 GLN C C 175.92 0.30 1 - 195 45 GLN CA C 56.65 0.30 1 - 196 45 GLN CB C 28.22 0.30 1 - 197 46 CYS H H 8.84 0.01 1 - 198 46 CYS C C 174.92 0.30 1 - 199 46 CYS CA C 61.96 0.30 1 - 200 46 CYS CB C 28.16 0.30 1 - 202 47 SER H H 9.12 0.01 1 - 203 47 SER C C 174.94 0.30 1 - 204 47 SER CA C 62.07 0.30 1 - 205 47 SER CB C 63.43 0.30 1 - 206 47 SER N N 118.58 0.15 1 - 207 48 ARG C C 174.27 0.30 1 - 208 48 ARG CA C 55.72 0.30 1 - 209 48 ARG CB C 27.17 0.30 1 - 210 49 ASP H H 7.70 0.01 1 - 211 49 ASP C C 176.48 0.30 1 - 212 49 ASP CA C 56.91 0.30 1 - 213 49 ASP CB C 38.48 0.30 1 - 214 49 ASP N N 108.59 0.15 1 - 215 50 VAL H H 7.88 0.01 1 - 216 50 VAL C C 174.37 0.30 1 - 217 50 VAL CA C 64.52 0.30 1 - 218 50 VAL CB C 30.44 0.30 1 - 219 50 VAL N N 122.35 0.15 1 - 220 51 VAL H H 9.23 0.01 1 - 221 51 VAL C C 175.49 0.30 1 - 222 51 VAL CA C 61.48 0.30 1 - 223 51 VAL CB C 32.72 0.30 1 - 224 51 VAL N N 131.31 0.15 1 - 225 52 ILE H H 8.29 0.01 1 - 226 52 ILE C C 176.31 0.30 1 - 227 52 ILE CA C 57.92 0.30 1 - 228 52 ILE CB C 41.51 0.30 1 - 230 53 CYS H H 8.56 0.01 1 - 231 53 CYS C C 172.97 0.30 1 - 232 53 CYS CA C 58.72 0.30 1 - 233 53 CYS CB C 27.72 0.30 1 - 234 53 CYS N N 126.17 0.15 1 - 235 54 PRO C C 175.00 0.30 1 - 236 54 PRO CA C 62.75 0.30 1 - 237 54 PRO CB C 32.48 0.30 1 - 238 55 ASP H H 8.96 0.01 1 - 239 55 ASP C C 176.38 0.30 1 - 240 55 ASP CA C 57.10 0.30 1 - 241 55 ASP CB C 42.78 0.30 1 - 242 55 ASP N N 119.23 0.15 1 - 243 56 ALA H H 7.74 0.01 1 - 244 56 ALA C C 176.61 0.30 1 - 245 56 ALA CA C 50.85 0.30 1 - 246 56 ALA CB C 23.14 0.30 1 - 247 56 ALA N N 116.28 0.15 1 - 248 57 SER H H 9.42 0.01 1 - 249 57 SER C C 174.87 0.30 1 - 250 57 SER CA C 57.31 0.30 1 - 251 57 SER CB C 64.60 0.30 1 - 252 57 SER N N 116.23 0.15 1 - 253 58 LEU H H 8.66 0.01 1 - 254 58 LEU C C 177.39 0.30 1 - 255 58 LEU CA C 58.34 0.30 1 - 256 58 LEU CB C 41.05 0.30 1 - 257 58 LEU N N 124.15 0.15 1 - 258 59 GLU H H 8.31 0.01 1 - 259 59 GLU C C 178.30 0.30 1 - 260 59 GLU CA C 59.62 0.30 1 - 261 59 GLU CB C 29.06 0.30 1 - 262 59 GLU N N 117.85 0.15 1 - 263 60 ASP H H 7.58 0.01 1 - 264 60 ASP C C 179.40 0.30 1 - 265 60 ASP CA C 57.08 0.30 1 - 266 60 ASP CB C 40.03 0.30 1 - 267 60 ASP N N 117.90 0.15 1 - 268 61 ALA H H 8.67 0.01 1 - 269 61 ALA C C 182.57 0.30 1 - 270 61 ALA CA C 54.68 0.30 1 - 271 61 ALA CB C 18.64 0.30 1 - 272 61 ALA N N 122.24 0.15 1 - 273 62 LYS H H 8.89 0.01 1 - 274 62 LYS C C 177.89 0.30 1 - 275 62 LYS CA C 59.59 0.30 1 - 276 62 LYS CB C 31.75 0.30 1 - 277 62 LYS N N 120.68 0.15 1 - 278 63 LYS H H 7.22 0.01 1 - 279 63 LYS C C 177.13 0.30 1 - 280 63 LYS CA C 57.81 0.30 1 - 282 63 LYS N N 117.27 0.15 1 - 283 64 GLU H H 7.19 0.01 1 - 285 64 GLU CA C 55.13 0.30 1 - 286 64 GLU CB C 29.56 0.30 1 - 288 65 GLY H H 7.27 0.01 1 - 289 65 GLY C C 171.49 0.30 1 - 290 65 GLY CA C 44.50 0.30 1 - 291 65 GLY N N 106.28 0.15 1 - 292 66 PRO CA C 62.27 0.30 1 - 293 66 PRO CB C 34.74 0.30 1 - 294 67 TYR H H 9.45 0.01 1 - 295 67 TYR C C 175.43 0.30 1 - 296 67 TYR CA C 58.27 0.30 1 - 297 67 TYR CB C 40.26 0.30 1 - 298 67 TYR N N 118.39 0.15 1 - 299 68 ASP H H 8.70 0.01 1 - 300 68 ASP C C 175.77 0.30 1 - 301 68 ASP CA C 58.06 0.30 1 - 302 68 ASP CB C 42.79 0.30 1 - 303 68 ASP N N 122.23 0.15 1 - 304 69 VAL H H 7.66 0.01 1 - 305 69 VAL C C 171.55 0.30 1 - 306 69 VAL CA C 59.51 0.30 1 - 307 69 VAL CB C 33.83 0.30 1 - 308 69 VAL N N 111.54 0.15 1 - 309 70 VAL H H 7.51 0.01 1 - 310 70 VAL C C 173.60 0.30 1 - 311 70 VAL CA C 61.17 0.30 1 - 312 70 VAL CB C 33.76 0.30 1 - 313 70 VAL N N 127.85 0.15 1 - 314 71 VAL H H 9.42 0.01 1 - 315 71 VAL C C 174.33 0.30 1 - 316 71 VAL CA C 61.05 0.30 1 - 317 71 VAL CB C 33.55 0.30 1 - 319 72 LEU H H 9.32 0.01 1 - 320 72 LEU C C 173.97 0.30 1 - 321 72 LEU CA C 50.86 0.30 1 - 323 72 LEU N N 126.34 0.15 1 - 324 73 PRO C C 174.57 0.30 1 - 325 73 PRO CA C 61.84 0.30 1 - 327 74 GLY H H 6.87 0.01 1 - 331 75 GLY H H 9.24 0.01 1 - 332 75 GLY C C 177.38 0.30 1 - 333 75 GLY CA C 44.51 0.30 1 - 334 75 GLY N N 116.69 0.15 1 - 335 77 LEU H H 9.05 0.01 1 - 336 77 LEU C C 178.64 0.30 1 - 337 77 LEU CA C 57.30 0.30 1 - 338 77 LEU CB C 40.45 0.30 1 - 339 77 LEU N N 121.26 0.15 1 - 340 78 GLY H H 6.47 0.01 1 - 341 78 GLY C C 176.55 0.30 1 - 342 78 GLY CA C 48.32 0.30 1 - 343 78 GLY N N 106.28 0.15 1 - 344 79 ALA H H 8.42 0.01 1 - 345 79 ALA C C 180.49 0.30 1 - 346 79 ALA CA C 55.43 0.30 1 - 347 79 ALA CB C 17.89 0.30 1 - 348 79 ALA N N 120.91 0.15 1 - 349 80 GLN H H 7.73 0.01 1 - 350 80 GLN C C 178.23 0.30 1 - 351 80 GLN CA C 59.60 0.30 1 - 352 80 GLN CB C 27.72 0.30 1 - 353 80 GLN N N 121.83 0.15 1 - 354 81 ASN H H 8.31 0.01 1 - 355 81 ASN C C 179.57 0.30 1 - 356 81 ASN CA C 56.56 0.30 1 - 357 81 ASN CB C 38.04 0.30 1 - 358 81 ASN N N 117.91 0.15 1 - 359 82 LEU H H 8.66 0.01 1 - 360 82 LEU C C 180.27 0.30 1 - 361 82 LEU CA C 58.42 0.30 1 - 362 82 LEU CB C 42.62 0.30 1 - 363 82 LEU N N 118.89 0.15 1 - 364 83 SER H H 8.23 0.01 1 - 365 83 SER C C 172.95 0.30 1 - 366 83 SER CA C 62.59 0.30 1 - 367 83 SER CB C 63.46 0.30 1 - 368 83 SER N N 116.21 0.15 1 - 369 84 GLU H H 7.32 0.01 1 - 370 84 GLU C C 176.62 0.30 1 - 371 84 GLU CA C 56.22 0.30 1 - 372 84 GLU CB C 30.32 0.30 1 - 373 84 GLU N N 117.21 0.15 1 - 374 85 SER H H 6.90 0.01 1 - 375 85 SER C C 175.63 0.30 1 - 376 85 SER CA C 57.30 0.30 1 - 377 85 SER CB C 63.28 0.30 1 - 378 85 SER N N 111.71 0.15 1 - 379 86 ALA H H 9.12 0.01 1 - 380 86 ALA C C 179.70 0.30 1 - 381 86 ALA CA C 54.66 0.30 1 - 382 86 ALA CB C 17.95 0.30 1 - 383 86 ALA N N 134.09 0.15 1 - 384 87 ALA H H 7.88 0.01 1 - 385 87 ALA C C 180.59 0.30 1 - 386 87 ALA CA C 54.69 0.30 1 - 387 87 ALA CB C 17.97 0.30 1 - 388 87 ALA N N 121.49 0.15 1 - 389 88 VAL H H 7.55 0.01 1 - 390 88 VAL C C 176.69 0.30 1 - 391 88 VAL CA C 66.33 0.30 1 - 392 88 VAL CB C 30.82 0.30 1 - 393 88 VAL N N 118.51 0.15 1 - 394 89 LYS H H 7.06 0.01 1 - 395 89 LYS C C 177.40 0.30 1 - 396 89 LYS CA C 60.95 0.30 1 - 397 89 LYS CB C 30.91 0.30 1 - 398 89 LYS N N 120.45 0.15 1 - 399 90 GLU H H 7.48 0.01 1 - 400 90 GLU C C 179.69 0.30 1 - 401 90 GLU CA C 59.50 0.30 1 - 402 90 GLU CB C 29.53 0.30 1 - 403 90 GLU N N 115.01 0.15 1 - 404 91 ILE H H 7.68 0.01 1 - 405 91 ILE C C 178.81 0.30 1 - 406 91 ILE CA C 64.10 0.30 1 - 407 91 ILE CB C 38.20 0.30 1 - 408 91 ILE N N 119.27 0.15 1 - 409 92 LEU H H 8.55 0.01 1 - 410 92 LEU C C 178.49 0.30 1 - 411 92 LEU CA C 57.89 0.30 1 - 412 92 LEU CB C 41.54 0.30 1 - 413 92 LEU N N 119.46 0.15 1 - 414 93 LYS H H 8.70 0.01 1 - 415 93 LYS C C 179.84 0.30 1 - 416 93 LYS CA C 58.36 0.30 1 - 417 93 LYS CB C 31.44 0.30 1 - 418 93 LYS N N 119.75 0.15 1 - 419 94 GLU H H 7.98 0.01 1 - 420 94 GLU C C 178.86 0.30 1 - 421 94 GLU CA C 59.59 0.30 1 - 422 94 GLU CB C 29.11 0.30 1 - 423 94 GLU N N 119.50 0.15 1 - 424 95 GLN H H 8.19 0.01 1 - 425 95 GLN C C 178.36 0.30 1 - 426 95 GLN CA C 58.43 0.30 1 - 427 95 GLN CB C 27.50 0.30 1 - 428 95 GLN N N 120.92 0.15 1 - 429 96 GLU H H 8.73 0.01 1 - 430 96 GLU C C 180.76 0.30 1 - 431 96 GLU CA C 59.73 0.30 1 - 432 96 GLU CB C 29.96 0.30 1 - 433 96 GLU N N 119.97 0.15 1 - 434 97 ASN H H 8.43 0.01 1 - 435 97 ASN C C 176.94 0.30 1 - 436 97 ASN CA C 56.41 0.30 1 - 437 97 ASN CB C 38.76 0.30 1 - 438 97 ASN N N 119.11 0.15 1 - 439 98 ARG H H 8.02 0.01 1 - 440 98 ARG C C 175.48 0.30 1 - 441 98 ARG CA C 55.84 0.30 1 - 443 98 ARG N N 116.22 0.15 1 - 444 99 LYS H H 7.93 0.01 1 - 445 99 LYS C C 175.91 0.30 1 - 446 99 LYS CA C 57.47 0.30 1 - 447 99 LYS CB C 27.96 0.30 1 - 448 99 LYS N N 115.88 0.15 1 - 449 100 GLY H H 8.35 0.01 1 - 450 100 GLY C C 172.05 0.30 1 - 451 100 GLY CA C 43.69 0.30 1 - 452 100 GLY N N 105.53 0.15 1 - 453 101 LEU H H 7.20 0.01 1 - 454 101 LEU C C 177.54 0.30 1 - 455 101 LEU CA C 56.11 0.30 1 - 456 101 LEU CB C 42.78 0.30 1 - 457 101 LEU N N 118.94 0.15 1 - 458 102 ILE H H 9.02 0.01 1 - 459 102 ILE C C 172.53 0.30 1 - 460 102 ILE CA C 61.87 0.30 1 - 461 102 ILE CB C 40.65 0.30 1 - 462 102 ILE N N 127.85 0.15 1 - 463 103 ALA H H 9.16 0.01 1 - 464 103 ALA C C 175.83 0.30 1 - 465 103 ALA CA C 48.77 0.30 1 - 466 103 ALA CB C 22.69 0.30 1 - 467 103 ALA N N 129.10 0.15 1 - 468 104 ALA H H 9.44 0.01 1 - 469 104 ALA C C 173.71 0.30 1 - 470 104 ALA CA C 50.78 0.30 1 - 471 104 ALA CB C 22.80 0.30 1 - 472 104 ALA N N 124.32 0.15 1 - 473 105 ILE H H 7.66 0.01 1 - 474 105 ILE C C 173.63 0.30 1 - 475 105 ILE CA C 57.50 0.30 1 - 476 105 ILE CB C 40.57 0.30 1 - 478 106 CYS H H 8.34 0.01 1 - 479 106 CYS C C 177.57 0.30 1 - 480 106 CYS CA C 62.04 0.30 1 - 482 106 CYS N N 130.40 0.15 1 - 484 107 ALA CA C 52.48 0.30 1 - 485 107 ALA CB C 18.68 0.30 1 - 486 108 GLY H H 9.19 0.01 1 - 487 108 GLY C C 172.51 0.30 1 - 488 108 GLY CA C 48.90 0.30 1 - 489 108 GLY N N 112.29 0.15 1 - 490 109 PRO CA C 65.67 0.30 1 - 491 109 PRO CB C 30.15 0.30 1 - 492 110 THR H H 8.02 0.01 1 - 493 110 THR C C 177.22 0.30 1 - 494 110 THR CA C 65.68 0.30 1 - 495 110 THR CB C 68.57 0.30 1 - 496 110 THR N N 106.74 0.15 1 - 497 111 ALA H H 7.95 0.01 1 - 498 111 ALA C C 179.03 0.30 1 - 499 111 ALA CA C 54.43 0.30 1 - 500 111 ALA CB C 17.76 0.30 1 - 501 111 ALA N N 125.25 0.15 1 - 502 112 LEU H H 7.50 0.01 1 - 503 112 LEU C C 178.36 0.30 1 - 504 112 LEU CA C 57.72 0.30 1 - 505 112 LEU CB C 38.51 0.30 1 - 506 112 LEU N N 115.02 0.15 1 - 507 113 LEU H H 6.50 0.01 1 - 508 113 LEU C C 180.52 0.30 1 - 509 113 LEU CA C 58.31 0.30 1 - 510 113 LEU CB C 40.77 0.30 1 - 511 113 LEU N N 119.06 0.15 1 - 512 114 ALA H H 7.44 0.01 1 - 513 114 ALA C C 178.64 0.30 1 - 514 114 ALA CA C 54.86 0.30 1 - 515 114 ALA CB C 18.39 0.30 1 - 516 114 ALA N N 121.08 0.15 1 - 517 115 HIS H H 7.15 0.01 1 - 518 115 HIS C C 173.24 0.30 1 - 519 115 HIS CA C 55.02 0.30 1 - 520 115 HIS CB C 30.91 0.30 1 - 521 115 HIS N N 111.83 0.15 1 - 522 116 GLU H H 7.87 0.01 1 - 523 116 GLU C C 175.27 0.30 1 - 524 116 GLU CA C 56.41 0.30 1 - 526 116 GLU N N 116.03 0.15 1 - 527 117 ILE H H 8.72 0.01 1 - 528 117 ILE C C 177.61 0.30 1 - 529 117 ILE CA C 57.24 0.30 1 - 530 117 ILE CB C 36.65 0.30 1 - 531 117 ILE N N 120.39 0.15 1 - 532 118 GLY H H 9.15 0.01 1 - 533 118 GLY C C 175.59 0.30 1 - 534 118 GLY CA C 47.21 0.30 1 - 535 118 GLY N N 115.89 0.15 1 - 536 119 PHE H H 8.73 0.01 1 - 537 119 PHE C C 177.98 0.30 1 - 538 119 PHE CA C 56.84 0.30 1 - 539 119 PHE CB C 35.15 0.30 1 - 540 119 PHE N N 120.91 0.15 1 - 541 120 GLY H H 9.22 0.01 1 - 542 120 GLY C C 175.42 0.30 1 - 543 120 GLY CA C 44.31 0.30 1 - 544 120 GLY N N 110.85 0.15 1 - 545 121 SER H H 8.15 0.01 1 - 546 121 SER C C 172.45 0.30 1 - 547 121 SER CA C 59.94 0.30 1 - 548 121 SER CB C 64.62 0.30 1 - 549 121 SER N N 117.08 0.15 1 - 550 122 LYS H H 9.95 0.01 1 - 551 122 LYS C C 176.21 0.30 1 - 552 122 LYS CA C 55.69 0.30 1 - 553 122 LYS CB C 32.68 0.30 1 - 554 122 LYS N N 126.06 0.15 1 - 555 123 VAL H H 8.53 0.01 1 - 556 123 VAL C C 172.41 0.30 1 - 557 123 VAL CA C 58.24 0.30 1 - 558 123 VAL CB C 36.33 0.30 1 - 559 123 VAL N N 114.65 0.15 1 - 560 124 THR H H 8.56 0.01 1 - 561 124 THR C C 172.53 0.30 1 - 562 124 THR CA C 60.54 0.30 1 - 563 124 THR CB C 71.31 0.30 1 - 564 124 THR N N 114.59 0.15 1 - 565 125 THR H H 7.63 0.01 1 - 566 125 THR C C 174.43 0.30 1 - 567 125 THR CA C 59.70 0.30 1 - 568 125 THR CB C 76.32 0.30 1 - 570 126 HIS H H 8.06 0.01 1 - 571 126 HIS C C 178.19 0.30 1 - 572 126 HIS CA C 59.36 0.30 1 - 573 126 HIS CB C 31.29 0.30 1 - 574 126 HIS N N 122.53 0.15 1 - 575 127 PRO C C 178.91 0.30 1 - 576 127 PRO CA C 66.86 0.30 1 - 577 127 PRO CB C 32.31 0.30 1 - 578 128 LEU H H 11.33 0.01 1 - 579 128 LEU C C 178.15 0.30 1 - 580 128 LEU CA C 57.11 0.30 1 - 581 128 LEU CB C 40.58 0.30 1 - 582 128 LEU N N 119.81 0.15 1 - 583 129 ALA H H 8.20 0.01 1 - 584 129 ALA C C 175.65 0.30 1 - 585 129 ALA CA C 51.30 0.30 1 - 586 129 ALA CB C 19.27 0.30 1 - 587 129 ALA N N 120.44 0.15 1 - 588 130 LYS H H 6.94 0.01 1 - 589 130 LYS C C 176.95 0.30 1 - 590 130 LYS CA C 60.65 0.30 1 - 591 130 LYS CB C 32.42 0.30 1 - 592 130 LYS N N 121.02 0.15 1 - 593 131 ASP H H 8.30 0.01 1 - 594 131 ASP C C 179.31 0.30 1 - 595 131 ASP CA C 57.58 0.30 1 - 596 131 ASP CB C 39.39 0.30 1 - 597 131 ASP N N 116.51 0.15 1 - 598 132 LYS H H 7.88 0.01 1 - 599 132 LYS C C 178.48 0.30 1 - 600 132 LYS CA C 59.13 0.30 1 - 601 132 LYS CB C 32.08 0.30 1 - 602 132 LYS N N 119.94 0.15 1 - 603 133 MET H H 7.76 0.01 1 - 604 133 MET C C 176.32 0.30 1 - 605 133 MET CA C 56.45 0.30 1 - 606 133 MET CB C 32.87 0.30 1 - 607 133 MET N N 116.87 0.15 1 - 608 134 MET H H 7.77 0.01 1 - 609 134 MET C C 178.41 0.30 1 - 610 134 MET CA C 53.50 0.30 1 - 612 134 MET N N 109.84 0.15 1 - 613 135 ASN H H 7.36 0.01 1 - 614 135 ASN C C 177.32 0.30 1 - 615 135 ASN CA C 55.75 0.30 1 - 617 135 ASN N N 122.82 0.15 1 - 618 136 GLY H H 9.23 0.01 1 - 619 136 GLY C C 174.50 0.30 1 - 620 136 GLY CA C 44.98 0.30 1 - 621 136 GLY N N 120.22 0.15 1 - 622 137 GLY H H 8.30 0.01 1 - 623 137 GLY C C 175.69 0.30 1 - 624 137 GLY CA C 47.51 0.30 1 - 625 137 GLY N N 107.89 0.15 1 - 626 138 HIS H H 8.73 0.01 1 - 627 138 HIS C C 171.52 0.30 1 - 628 138 HIS CA C 56.11 0.30 1 - 629 138 HIS CB C 27.45 0.30 1 - 630 138 HIS N N 115.46 0.15 1 - 631 139 TYR H H 7.11 0.01 1 - 632 139 TYR C C 174.77 0.30 1 - 633 139 TYR CA C 56.48 0.30 1 - 634 139 TYR CB C 43.57 0.30 1 - 635 139 TYR N N 113.52 0.15 1 - 636 140 THR H H 8.53 0.01 1 - 637 140 THR C C 172.74 0.30 1 - 638 140 THR CA C 62.11 0.30 1 - 639 140 THR CB C 70.62 0.30 1 - 640 140 THR N N 116.39 0.15 1 - 641 141 TYR H H 8.94 0.01 1 - 642 141 TYR C C 175.09 0.30 1 - 643 141 TYR CA C 59.97 0.30 1 - 644 141 TYR CB C 39.69 0.30 1 - 645 141 TYR N N 126.58 0.15 1 - 646 142 SER H H 7.84 0.01 1 - 647 142 SER C C 172.70 0.30 1 - 648 142 SER CA C 54.90 0.30 1 - 649 142 SER CB C 65.55 0.30 1 - 650 142 SER N N 122.18 0.15 1 - 651 143 GLU H H 8.54 0.01 1 - 652 143 GLU C C 175.83 0.30 1 - 653 143 GLU CA C 55.01 0.30 1 - 654 143 GLU CB C 29.00 0.30 1 - 655 143 GLU N N 122.06 0.15 1 - 656 144 ASN H H 7.88 0.01 1 - 657 144 ASN C C 174.13 0.30 1 - 658 144 ASN CA C 53.67 0.30 1 - 659 144 ASN CB C 38.55 0.30 1 - 660 144 ASN N N 119.88 0.15 1 - 661 145 ARG H H 8.21 0.01 1 - 662 145 ARG C C 177.92 0.30 1 - 663 145 ARG CA C 60.80 0.30 1 - 664 145 ARG CB C 30.74 0.30 1 - 665 145 ARG N N 116.58 0.15 1 - 666 146 VAL H H 7.77 0.01 1 - 667 146 VAL C C 172.93 0.30 1 - 668 146 VAL CA C 61.78 0.30 1 - 669 146 VAL CB C 34.62 0.30 1 - 670 146 VAL N N 117.26 0.15 1 - 671 147 GLU H H 9.23 0.01 1 - 672 147 GLU C C 173.02 0.30 1 - 673 147 GLU CA C 53.75 0.30 1 - 674 147 GLU CB C 32.62 0.30 1 - 675 147 GLU N N 127.62 0.15 1 - 676 148 LYS H H 8.78 0.01 1 - 677 148 LYS C C 174.43 0.30 1 - 678 148 LYS CA C 56.04 0.30 1 - 680 148 LYS N N 127.79 0.15 1 - 681 149 ASP H H 8.81 0.01 1 - 682 149 ASP C C 176.46 0.30 1 - 683 149 ASP CA C 53.19 0.30 1 - 684 149 ASP CB C 42.77 0.30 1 - 685 149 ASP N N 128.48 0.15 1 - 686 150 GLY H H 8.87 0.01 1 - 687 150 GLY C C 174.58 0.30 1 - 688 150 GLY CA C 47.59 0.30 1 - 689 150 GLY N N 115.30 0.15 1 - 690 151 LEU H H 8.91 0.01 1 - 691 151 LEU C C 174.60 0.30 1 - 692 151 LEU CA C 54.82 0.30 1 - 693 151 LEU CB C 40.49 0.30 1 - 694 151 LEU N N 128.49 0.15 1 - 695 152 ILE H H 7.79 0.01 1 - 696 152 ILE C C 174.71 0.30 1 - 697 152 ILE CA C 59.43 0.30 1 - 698 152 ILE CB C 36.60 0.30 1 - 699 152 ILE N N 118.71 0.15 1 - 700 153 LEU H H 9.33 0.01 1 - 701 153 LEU C C 176.17 0.30 1 - 702 153 LEU CA C 54.34 0.30 1 - 703 153 LEU CB C 45.83 0.30 1 - 704 153 LEU N N 134.96 0.15 1 - 705 154 THR H H 9.73 0.01 1 - 706 154 THR C C 174.42 0.30 1 - 707 154 THR CA C 58.91 0.30 1 - 708 154 THR CB C 73.25 0.30 1 - 709 154 THR N N 115.59 0.15 1 - 710 155 SER H H 7.29 0.01 1 - 711 155 SER C C 175.76 0.30 1 - 712 155 SER CA C 56.29 0.30 1 - 714 155 SER N N 108.36 0.15 1 - 715 156 ARG H H 6.82 0.01 1 - 716 156 ARG C C 175.16 0.30 1 - 717 156 ARG CA C 62.31 0.30 1 - 718 156 ARG CB C 33.22 0.30 1 - 720 157 GLY H H 8.65 0.01 1 - 721 157 GLY C C 171.44 0.30 1 - 722 157 GLY CA C 47.50 0.30 1 - 723 157 GLY N N 102.12 0.15 1 - 724 158 PRO C C 179.94 0.30 1 - 725 158 PRO CA C 66.63 0.30 1 - 726 158 PRO CB C 32.71 0.30 1 - 727 159 GLY H H 9.48 0.01 1 - 728 159 GLY C C 174.61 0.30 1 - 730 159 GLY N N 102.45 0.15 1 - 731 160 THR H H 8.02 0.01 1 - 732 160 THR C C 176.29 0.30 1 - 733 160 THR CA C 62.06 0.30 1 - 734 160 THR CB C 68.48 0.30 1 - 735 160 THR N N 109.91 0.15 1 - 736 161 SER H H 7.83 0.01 1 - 737 161 SER C C 176.56 0.30 1 - 738 161 SER N N 117.52 0.15 1 - 739 162 PHE H H 8.58 0.01 1 - 740 162 PHE C C 177.70 0.30 1 - 741 162 PHE CA C 63.69 0.30 1 - 742 162 PHE CB C 38.38 0.30 1 - 743 162 PHE N N 119.63 0.15 1 - 744 163 GLU H H 8.44 0.01 1 - 745 163 GLU C C 179.54 0.30 1 - 746 163 GLU CA C 60.38 0.30 1 - 747 163 GLU CB C 29.38 0.30 1 - 748 163 GLU N N 120.45 0.15 1 - 749 164 PHE H H 8.79 0.01 1 - 750 164 PHE C C 175.21 0.30 1 - 751 164 PHE CA C 59.87 0.30 1 - 752 164 PHE CB C 39.97 0.30 1 - 753 164 PHE N N 120.78 0.15 1 - 754 165 ALA H H 8.41 0.01 1 - 755 165 ALA C C 179.33 0.30 1 - 756 165 ALA CA C 55.19 0.30 1 - 757 165 ALA CB C 19.21 0.30 1 - 758 165 ALA N N 119.69 0.15 1 - 759 166 LEU H H 8.72 0.01 1 - 760 166 LEU C C 178.73 0.30 1 - 761 166 LEU CA C 57.84 0.30 1 - 762 166 LEU CB C 40.36 0.30 1 - 763 166 LEU N N 116.63 0.15 1 - 764 167 ALA H H 8.04 0.01 1 - 765 167 ALA C C 181.11 0.30 1 - 766 167 ALA CA C 54.96 0.30 1 - 767 167 ALA CB C 18.13 0.30 1 - 768 167 ALA N N 123.45 0.15 1 - 769 168 ILE H H 7.58 0.01 1 - 770 168 ILE C C 177.31 0.30 1 - 771 168 ILE CA C 66.08 0.30 1 - 772 168 ILE CB C 37.56 0.30 1 - 773 168 ILE N N 120.61 0.15 1 - 774 169 VAL H H 7.83 0.01 1 - 775 169 VAL C C 177.77 0.30 1 - 776 169 VAL CA C 67.28 0.30 1 - 777 169 VAL CB C 30.82 0.30 1 - 778 169 VAL N N 117.66 0.15 1 - 779 170 GLU H H 8.76 0.01 1 - 780 170 GLU C C 178.80 0.30 1 - 781 170 GLU CA C 59.53 0.30 1 - 782 170 GLU CB C 39.08 0.30 1 - 783 170 GLU N N 120.04 0.15 1 - 784 171 ALA H H 7.84 0.01 1 - 785 171 ALA C C 178.94 0.30 1 - 786 171 ALA CA C 54.80 0.30 1 - 787 171 ALA CB C 29.13 0.30 1 - 788 171 ALA N N 120.97 0.15 1 - 789 172 LEU H H 7.85 0.01 1 - 790 172 LEU C C 177.59 0.30 1 - 791 172 LEU CA C 57.30 0.30 1 - 793 172 LEU N N 115.59 0.15 1 - 794 173 ASN H H 8.96 0.01 1 - 795 173 ASN C C 176.36 0.30 1 - 796 173 ASN CA C 53.41 0.30 1 - 797 173 ASN CB C 41.34 0.30 1 - 798 173 ASN N N 114.82 0.15 1 - 799 174 GLY H H 7.93 0.01 1 - 800 174 GLY C C 174.25 0.30 1 - 801 174 GLY CA C 45.07 0.30 1 - 802 174 GLY N N 110.39 0.15 1 - 803 175 LYS H H 8.69 0.01 1 - 804 175 LYS C C 178.82 0.30 1 - 805 175 LYS CA C 59.95 0.30 1 - 806 175 LYS CB C 32.61 0.30 1 - 807 175 LYS N N 118.19 0.15 1 - 808 176 GLU H H 8.78 0.01 1 - 809 176 GLU C C 179.55 0.30 1 - 810 176 GLU CA C 60.00 0.30 1 - 811 176 GLU CB C 28.01 0.30 1 - 812 176 GLU N N 121.26 0.15 1 - 813 177 VAL H H 8.04 0.01 1 - 814 177 VAL C C 178.20 0.30 1 - 815 177 VAL CA C 66.01 0.30 1 - 816 177 VAL CB C 31.00 0.30 1 - 817 177 VAL N N 120.85 0.15 1 - 818 178 ALA H H 7.50 0.01 1 - 819 178 ALA C C 178.47 0.30 1 - 820 178 ALA CA C 56.05 0.30 1 - 821 178 ALA CB C 17.58 0.30 1 - 822 178 ALA N N 119.98 0.15 1 - 823 179 ALA H H 8.01 0.01 1 - 824 179 ALA C C 181.07 0.30 1 - 825 179 ALA CA C 55.43 0.30 1 - 826 179 ALA CB C 17.85 0.30 1 - 827 179 ALA N N 118.71 0.15 1 - 828 180 GLN H H 7.91 0.01 1 - 829 180 GLN C C 179.39 0.30 1 - 830 180 GLN CA C 58.57 0.30 1 - 831 180 GLN CB C 28.10 0.30 1 - 832 180 GLN N N 118.83 0.15 1 - 833 181 VAL H H 8.19 0.01 1 - 834 181 VAL C C 177.38 0.30 1 - 835 181 VAL CA C 64.56 0.30 1 - 836 181 VAL CB C 31.36 0.30 1 - 837 181 VAL N N 118.54 0.15 1 - 838 182 LYS H H 8.05 0.01 1 - 839 182 LYS C C 179.46 0.30 1 - 840 182 LYS CA C 59.50 0.30 1 - 841 182 LYS CB C 32.86 0.30 1 - 843 183 ALA H H 7.33 0.01 1 - 844 183 ALA C C 177.34 0.30 1 - 845 183 ALA CA C 57.41 0.30 1 - 846 183 ALA CB C 15.57 0.30 1 - 847 183 ALA N N 121.54 0.15 1 - 848 184 PRO C C 178.91 0.30 1 - 849 184 PRO CA C 64.70 0.30 1 - 850 184 PRO CB C 31.25 0.30 1 - 851 185 LEU H H 7.86 0.01 1 - 852 185 LEU C C 176.63 0.30 1 - 853 185 LEU CA C 56.42 0.30 1 - 854 185 LEU CB C 41.13 0.30 1 - 855 185 LEU N N 115.94 0.15 1 - 856 186 VAL H H 7.79 0.01 1 - 857 186 VAL C C 175.90 0.30 1 - 858 186 VAL CA C 63.47 0.30 1 - 859 186 VAL CB C 28.88 0.30 1 - 860 186 VAL N N 116.92 0.15 1 - 861 187 LEU H H 8.46 0.01 1 - 862 187 LEU C C 177.22 0.30 1 - 863 187 LEU CA C 54.75 0.30 1 - 864 187 LEU CB C 42.24 0.30 1 - 865 187 LEU N N 120.48 0.15 1 - 866 188 LYS H H 8.40 0.01 1 - 871 189 ASP H H 8.53 0.01 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr1813.str.corr b/train_model/shifts/bmr1813.str.corr deleted file mode 100644 index 4dc14a8..0000000 --- a/train_model/shifts/bmr1813.str.corr +++ /dev/null @@ -1,556 +0,0 @@ -data_1813 - -#Corrected using PDB structure: 1TXXA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A N/A N/A N/A -0.52 N/A -# -#bmr1813.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr1813.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A -0.52 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A N/A N/A N/A +/-0.30 N/A -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A N/A N/A N/A 0.925 N/A -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A N/A N/A N/A 1.493 N/A -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Assignment of the 15N NMR spectra of reduced and oxidized Escherichia coli -thioredoxin -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Chandrasekhar Kasibhatla . . - 2 Krause Gunter . . - 3 Holmgren Arne . . - 4 Dyson H. Jane . - - stop_ - - _BMRB_accession_number 1813 - _BMRB_flat_file_name bmr1813.str - _Entry_type revision - _Submission_date 1995-07-31 - _Accession_date 1996-04-13 - _Entry_origination BMRB - _NMR_STAR_version 2.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '15N chemical shifts' 101 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' - 1996-04-13 revision BMRB 'Link to the Protein Data Bank added' - 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' - 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full -; - Chandrasekhar, Kasibhatla, Krause, Gunter, Holmgren, Arne, Dyson, H. Jane, - "Assignment of the 15N NMR spectra of reduced and oxidized Escherichia - coli thioredoxin," - FEBS Lett. 284 (2), 178-183 (1991). -; - _Citation_title -; -Assignment of the 15N NMR spectra of reduced and oxidized Escherichia coli -thioredoxin -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Chandrasekhar Kasibhatla . . - 2 Krause Gunter . . - 3 Holmgren Arne . . - 4 Dyson H. Jane . - - stop_ - - _Journal_abbreviation 'FEBS Lett.' - _Journal_volume 284 - _Journal_issue 2 - _Page_first 178 - _Page_last 183 - _Year 1991 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_thioredoxin - _Saveframe_category molecular_system - - _Mol_system_name thioredoxin - _Abbreviation_common ? - - loop_ - _Mol_system_component_name - _Mol_label - - thioredoxin $thioredoxin - - stop_ - - _System_physical_state ? - _System_oligomer_state ? - _System_paramagnetic ? - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 2TRX "A Chain A, Thioredoxin" . - PDB 1T7P "B Chain B, T7 Dna Polymerase Complexed To Dna PrimerTEMPLATE,A Nucleoside Triphosphate, And Its Processivity Factor Thioredoxin" . - PDB 1XOB "Thioredoxin (Reduced Dithio Form), Nmr, 20 Structures" . - PDB 1XOA "Thioredoxin (Oxidized Disulfide Form), Nmr, 20 Structures" . - PDB 1THO "Thioredoxin Mutant With Arg Inserted Between Gly 33 And Pro 34 (33r34)" . - PDB 1F6M "C Chain C, Crystal Structure Of A Complex Between Thioredoxin Reductase, Thioredoxin, And The Nadp+ Analog, Aadp+" . - PDB 2TIR "Thioredoxin Mutant With Lys 36 Replaced By Glu (K36e)" . - PDB 1TXX "A Chain A, Active-Site Variant Of E.Coli Thioredoxin" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_thioredoxin - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common thioredoxin - _Abbreviation_common ? - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 108 - _Mol_residue_sequence -; -SDKIIHLTDDSFDTDVLKAD -GAILVDFWAEWCGPCKMIAP -ILDEIADEYQGKLTVAKLNI -DQNPGTAPKYGIRGIPTLLL -FKNGEVAATKVGALSKGQLK -EFLDANLA -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 SER 2 ASP 3 LYS 4 ILE 5 ILE - 6 HIS 7 LEU 8 THR 9 ASP 10 ASP - 11 SER 12 PHE 13 ASP 14 THR 15 ASP - 16 VAL 17 LEU 18 LYS 19 ALA 20 ASP - 21 GLY 22 ALA 23 ILE 24 LEU 25 VAL - 26 ASP 27 PHE 28 TRP 29 ALA 30 GLU - 31 TRP 32 CYS 33 GLY 34 PRO 35 CYS - 36 LYS 37 MET 38 ILE 39 ALA 40 PRO - 41 ILE 42 LEU 43 ASP 44 GLU 45 ILE - 46 ALA 47 ASP 48 GLU 49 TYR 50 GLN - 51 GLY 52 LYS 53 LEU 54 THR 55 VAL - 56 ALA 57 LYS 58 LEU 59 ASN 60 ILE - 61 ASP 62 GLN 63 ASN 64 PRO 65 GLY - 66 THR 67 ALA 68 PRO 69 LYS 70 TYR - 71 GLY 72 ILE 73 ARG 74 GLY 75 ILE - 76 PRO 77 THR 78 LEU 79 LEU 80 LEU - 81 PHE 82 LYS 83 ASN 84 GLY 85 GLU - 86 VAL 87 ALA 88 ALA 89 THR 90 LYS - 91 VAL 92 GLY 93 ALA 94 LEU 95 SER - 96 LYS 97 GLY 98 GLN 99 LEU 100 LYS - 101 GLU 102 PHE 103 LEU 104 ASP 105 ALA - 106 ASN 107 LEU 108 ALA - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1T7P "B Chain B, T7 Dna Polymerase Complexed To DnaPrimerTEMPLATE,A Nucleoside Triphosphate, And ItsProcessivity Factor Thioredoxin" 100.00 108 100 100 2e-57 - PDB 1XOA "Thioredoxin (Oxidized Disulfide Form), Nmr,20 Structures" 100.00 108 100 100 7e-57 - PDB 1XOB "A Chain A, Thioredoxin (Reduced Dithio Form),Nmr, 20 Structures" 100.00 108 100 100 7e-57 - PDB 2TRX "A Chain A, Thioredoxin" 100.00 108 100 100 2e-57 - PDB 1F6M "C Chain C, Crystal Structure Of A ComplexBetween Thioredoxin Reductase, Thioredoxin, And TheNadp+ Analog, Aadp+" 100.00 108 99 99 4e-56 - PDB 2TIR "Thioredoxin Mutant With Lys 36 Replaced By Glu(K36e)" 100.00 108 99 100 7e-57 - PDB 1KEB "A Chain A, Crystal Structure Of Double MutantM37l,P40s E.Coli Thioredoxin" 100.00 108 98 99 5e-56 - PDB 1TXX "A Chain A, Active-Site Variant Of E.ColiThioredoxin" 100.00 108 98 98 5e-55 - PDB 1THO "Thioredoxin Mutant With Arg Inserted BetweenGly 33 And Pro 34 (33r34)" 99.08 109 99 99 6e-56 - DBJ BAA00903.1 "thioredoxin [Salmonella typhimurium]" 99.08 109 100 100 2e-57 - DBJ BAB38137.1 "thioredoxin 1 [Escherichia coliO157:H7]" 85.04 127 100 100 2e-57 - EMBL CAA79851.1 "thioredoxin [Salmonella typhimurium]" 99.08 109 100 100 2e-57 - EMBL CAD09400.1 "thioredoxin [Salmonella enterica subsp.enterica serovar Typhi]" 99.08 109 100 100 2e-57 - GenBank AAA24534.1 thioredoxin 85.04 127 100 100 2e-57 - GenBank AAA67582.1 thioredoxin 85.04 127 100 100 2e-57 - GenBank AAC76786.1 "thioredoxin 1; thioredoxin 1, redoxfactor [Escherichia coli K12]" 85.04 127 100 100 2e-57 - GenBank AAG58975.1 "thioredoxin 1 [Escherichia coli O157:H7EDL933]" 85.04 127 100 100 2e-57 - GenBank AAP18906.1 "thioredoxin 1 [Shigella flexneri 2a str.2457T]" 85.04 127 100 100 2e-57 - PIR AF0922 "thioredoxin [imported] - Salmonellaenterica subsp. enterica serovar Typhi (strain CT18)" 99.08 109 100 100 2e-57 - PIR S35497 "thioredoxin - Salmonella typhimurium" 99.08 109 100 100 2e-57 - PIR TXEC "thioredoxin [validated] - Escherichia coli(strain K-12)" 99.08 109 100 100 2e-57 - PIR B91218 "thioredoxin 1 [imported] - Escherichia coli(strain O157:H7, substrain RIMD 0509952)" 85.04 127 100 100 2e-57 - PIR C86064 "thioredoxin 1 [imported] - Escherichia coli(strain O157:H7, substrain EDL933)" 85.04 127 100 100 2e-57 - REF NP_290411.1 "thioredoxin 1 [Escherichia coliO157:H7 EDL933]" 85.04 127 100 100 2e-57 - REF NP_312741.1 "thioredoxin 1 [Escherichia coliO157:H7]" 85.04 127 100 100 2e-57 - REF NP_418228.1 "thioredoxin 1; thioredoxin 1, redoxfactor [Escherichia coli K12]" 85.04 127 100 100 2e-57 - REF NP_839095.1 "thioredoxin 1 [Shigella flexneri 2astr. 2457T]" 85.04 127 100 100 2e-57 - REF NP_709584.1 "thioredoxin 1 [Shigella flexneri 2astr. 301]" 75.00 144 100 100 2e-57 - SWISS-PROT P00274 "THIO_ECOLI Thioredoxin 1 (TRX1) (TRX)" 99.08 109 100 100 2e-57 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Genus - _Species - - ? ? ? ? ? - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - - $thioredoxin 'not available' - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - ? ? ? ? - - stop_ - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_condition_set_one - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 5.7 . na - temperature 308 . K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chem_shift_reference_par_set_one - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Chem_shift_units - _Chem_shift_value - - 'liquid NH3' N ppm 0 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_assignment_data_set_one - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_one - - stop_ - - _Sample_conditions_label $sample_condition_set_one - _Chem_shift_reference_set_label $chem_shift_reference_par_set_one - _Mol_system_component_name 'thioredoxin' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 3 LYS N N 119.28 . 1 - 2 4 ILE N N 120.28 . 1 - 3 5 ILE N N 125.88 . 1 - 4 6 HIS N N 125.78 . 1 - 5 7 LEU N N 124.28 . 1 - 6 8 THR N N 107.88 . 1 - 7 9 ASP N N 119.58 . 1 - 8 10 ASP N N 115.88 . 1 - 9 11 SER N N 116.88 . 1 - 10 12 PHE N N 124.98 . 1 - 11 13 ASP N N 116.88 . 1 - 12 14 THR N N 111.98 . 1 - 13 15 ASP N N 118.18 . 1 - 14 16 VAL N N 112.78 . 1 - 15 17 LEU N N 115.98 . 1 - 16 18 LYS N N 114.78 . 1 - 17 19 ALA N N 121.98 . 1 - 18 20 ASP N N 120.58 . 1 - 19 21 GLY N N 108.18 . 1 - 20 22 ALA N N 123.08 . 1 - 21 23 ILE N N 123.28 . 1 - 22 24 LEU N N 130.08 . 1 - 23 25 VAL N N 126.28 . 1 - 24 26 ASP N N 124.08 . 1 - 25 27 PHE N N 128.08 . 1 - 26 28 TRP N N 119.48 . 1 - 27 29 ALA N N 116.18 . 1 - 28 30 GLU N N 121.18 . 1 - 29 31 TRP N N 111.18 . 1 - 31 33 GLY N N 121.08 . 1 - 32 35 CYS N N 110.58 . 1 - 33 36 LYS N N 121.18 . 1 - 34 37 MET N N 117.18 . 1 - 36 39 ALA N N 124.88 . 1 - 37 41 ILE N N 116.18 . 1 - 38 42 LEU N N 119.08 . 1 - 39 43 ASP N N 118.08 . 1 - 40 44 GLU N N 117.98 . 1 - 41 45 ILE N N 120.48 . 1 - 42 46 ALA N N 121.98 . 1 - 43 47 ASP N N 114.68 . 1 - 44 48 GLU N N 120.08 . 1 - 45 49 TYR N N 114.98 . 1 - 46 50 GLN N N 120.98 . 1 - 47 51 GLY N N 114.98 . 1 - 48 52 LYS N N 117.68 . 1 - 49 53 LEU N N 118.98 . 1 - 50 54 THR N N 122.98 . 1 - 51 55 VAL N N 129.38 . 1 - 52 56 ALA N N 128.88 . 1 - 53 57 LYS N N 117.88 . 1 - 54 58 LEU N N 122.98 . 1 - 55 59 ASN N N 126.18 . 1 - 56 60 ILE N N 121.88 . 1 - 57 61 ASP N N 121.68 . 1 - 59 63 ASN N N 115.88 . 1 - 60 65 GLY N N 111.88 . 1 - 62 67 ALA N N 123.68 . 1 - 63 69 LYS N N 116.58 . 1 - 64 70 TYR N N 114.18 . 1 - 65 71 GLY N N 107.58 . 1 - 66 72 ILE N N 118.78 . 1 - 67 73 ARG N N 127.68 . 1 - 69 75 ILE N N 112.78 . 1 - 70 77 THR N N 118.18 . 1 - 71 78 LEU N N 126.48 . 1 - 72 79 LEU N N 121.48 . 1 - 73 80 LEU N N 124.88 . 1 - 74 81 PHE N N 127.98 . 1 - 75 82 LYS N N 116.98 . 1 - 76 83 ASN N N 123.68 . 1 - 77 84 GLY N N 103.88 . 1 - 78 85 GLU N N 118.18 . 1 - 79 86 VAL N N 122.58 . 1 - 80 87 ALA N N 132.88 . 1 - 81 88 ALA N N 116.88 . 1 - 82 89 THR N N 114.88 . 1 - 83 90 LYS N N 125.68 . 1 - 84 91 VAL N N 125.08 . 1 - 85 92 GLY N N 112.78 . 1 - 86 93 ALA N N 117.78 . 1 - 87 94 LEU N N 118.88 . 1 - 88 95 SER N N 120.18 . 1 - 89 96 LYS N N 121.08 . 1 - 90 97 GLY N N 105.08 . 1 - 91 98 GLN N N 120.38 . 1 - 92 99 LEU N N 123.08 . 1 - 93 100 LYS N N 119.28 . 1 - 94 101 GLU N N 117.38 . 1 - 95 102 PHE N N 119.78 . 1 - 96 103 LEU N N 120.68 . 1 - 97 104 ASP N N 119.68 . 1 - 98 105 ALA N N 117.98 . 1 - 99 106 ASN N N 112.68 . 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr1875.str.corr b/train_model/shifts/bmr1875.str.corr deleted file mode 100644 index 86272f6..0000000 --- a/train_model/shifts/bmr1875.str.corr +++ /dev/null @@ -1,1212 +0,0 @@ -data_1875 - -#Corrected using PDB structure: 1F2MA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.04 1.45 N/A N/A N/A N/A -# -#bmr1875.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr1875.str file): -#HA CA CB CO N HN -#N/A +1.45 N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.02 +/-0.17 N/A N/A N/A N/A -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.926 0.980 N/A N/A N/A N/A -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.126 0.877 N/A N/A N/A N/A -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Solution Studies of Staphylococcal Nuclease H124L. 2. 1H, 13C, and 15N Chemical -Shift Assignments for the Unligated Enzyme and Analysis of Chemical Shift -Changes That Accompany Formation of the Nuclease-Thymidine -3',5'-Bisphosphate-Calcium -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Wang Jinfeng . . - 2 Hinck Andrew P. . - 3 Loh Stewart N. . - 4 LeMaster David M. . - 5 Markley John L. . - - stop_ - - _BMRB_accession_number 1875 - _BMRB_flat_file_name bmr1875.str - _Entry_type revision - _Submission_date 1995-07-31 - _Accession_date 1996-03-25 - _Entry_origination BMRB - _NMR_STAR_version 2.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 445 - '13C chemical shifts' 270 - '15N chemical shifts' 1 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' - 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' - 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full -; - Wang, Jinfeng, Hinck, Andrew P., Loh, Stewart N., LeMaster, David M., - Markley, John L., - "Solution Studies of Staphylococcal Nuclease H124L. 2. 1H, 13C, and 15N - Chemical Shift Assignments for the Unligated Enzyme and Analysis of - Chemical Shift Changes That Accompany Formation of the Nuclease-Thymidine - 3',5'-Bisphosphate-Calcium," - Biochemistry 31 (3), 921-936 (1992). -; - _Citation_title -; -Solution Studies of Staphylococcal Nuclease H124L. 2. 1H, 13C, and 15N Chemical -Shift Assignments for the Unligated Enzyme and Analysis of Chemical Shift -Changes That Accompany Formation of the Nuclease-Thymidine -3',5'-Bisphosphate-Calcium -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Wang Jinfeng . . - 2 Hinck Andrew P. . - 3 Loh Stewart N. . - 4 LeMaster David M. . - 5 Markley John L. . - - stop_ - - _Journal_abbreviation Biochemistry - _Journal_volume 31 - _Journal_issue 3 - _Page_first 921 - _Page_last 936 - _Year 1992 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_micrococcal_nuclease - _Saveframe_category molecular_system - - _Mol_system_name 'micrococcal nuclease' - _Abbreviation_common ? - - loop_ - _Mol_system_component_name - _Mol_label - - 'micrococcal nuclease' $micrococcal_nuclease - - stop_ - - _System_physical_state ? - _System_oligomer_state ? - _System_paramagnetic ? - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1SNO "Protein Stability In Staphylococcal Nuclease" . - PDB 1EY0 "A Chain A, Structure Of Wild-Type S. Nuclease At 1.6 A Resolution" . - PDB 1EYD "A Chain A, Structure Of Wild-Type S. Nuclease At 1.7 A Resolution" . - PDB 1STN "Staphylococcal Nuclease (E.C.3.1.31.1)" . - PDB 1STG "Staphylococcal Nuclease (E.C.3.1.31.1)" . - PDB 1STH "Staphylococcal Nuclease (E.C.3.1.31.1) Complexed With Co(Ii) Ion And Thymidine 3',5'-Bisphosphate (Pdtp)" . - PDB 1SNC "Staphylococcal Nuclease (E.C.3.1.31.1) Complex With A Calcium Ion And 3-Prime, 5-Prime-Deoxythymidine Bisphosphate" . - PDB 1SNP "Protein Stability In Staphylococcal Nuclease" . - PDB 1A2T "Staphylococcal Nuclease, B-Mercaptoethanol Disulfide To V23c Variant" . - PDB 1A2U "Staphylococcal Nuclease, V23c Variant, Complex With 1-N-Butane Thiol And 3',5'-Thymidine Diphosphate" . - PDB 2NUC "Staphlococcal Nuclease, Ethane Thiol Disulfide To V23c Variant" . - PDB 1A3U "Staphylococcal Nuclease, Cyclohexane Thiol Disulfide To V23c Variant" . - PDB 1A3T "Staphylococcal Nuclease, V23c Variant, Complex With 2-Fluoroethane Thiol And 3',5'-Thymidine Diphosphate" . - PDB 1AEX "Staphylococcal Nuclease, Methane Thiol Disulfide To V23c Variant" . - PDB 5NUC "Staphylococcal Nuclease, 1-N-Pentane Thiol Disulfide To V23c Variant" . - PDB 1A3V "Staphylococcal Nuclease, Cyclopentane Thiol Disulfide To V23c Variant" . - PDB 1NSN "S Chain S, Immunoglobulin, Staphylococcal Nuclease Mol_id: 1; Molecule: Igg Fab (Igg1, Kappa); Chain: L, H; Domain: Fragment N10; Synonym: N10 Fab Immunoglobulin; Mol_id: 2; Molecule: Staphylococcal Nuclease; Chain: S; Synonym: Staphylococcal Nuclease Ri>" . - PDB 1EY6 "A Chain A, Structure Of S. Nuclease Stabilizing Mutant T41i" . - PDB 2SNM "Staphylococcal Nuclease (E.C.3.1.31.1) Mutant With Val 66 Replaced By Lys (V66k)" . - PDB 1SYG "Staphylococcal Nuclease (E.C.3.1.31.1) Mutant With Pro 117 Replaced By Ala (P117a)" . - PDB 1SYF "Staphylococcal Nuclease (E.C.3.1.31.1) Mutant With Pro 117 Replaced By Thr (P117t) Complexed With 2'-Deoxy-3'-5'-Diphosphothymidine And Calcium" . - PDB 1SYE "Staphylococcal Nuclease (E.C.3.1.31.1) Mutant With Pro 117 Replaced By Thr (P117t)" . - PDB 3NUC "Staphlococcal Nuclease, 1-N-Propane Thiol Disulfide To V23c Variant" . - PDB 1NUC "Staphylococcal Nuclease, V23c Variant" . - PDB 1EZ8 "A Chain A, Structure Of S. Nuclease Stabilizing Mutant T33v" . - PDB 1EY5 "A Chain A, Structure Of S. Nuclease Stabilizing Mutant T33v" . - PDB 1EY8 "A Chain A, Structure Of S. Nuclease Stabilizing Triple Mutant P117gH124LS128A" . - PDB 1ENC "Staphylococcal Nuclease (E.C.3.1.31.1) Mutant With Asp 21 Replaced By Glu (D21e) Complexed With A Calcium Ion And The Inhibitor Thymidine 3',5'-Diphosphate" . - PDB 1SNM "Staphylococcal Nuclease (E.C.3.1.31.1) Mutant (Glu 43 Replaced By Asp) (E43D) Complex With A Calcium Ion And 3-Prime, 5-Prime-Deoxythymidine Bisphosphate" . - PDB 1EY4 "A Chain A, Structure Of S. Nuclease Stabilizing Mutant S59a" . - PDB 1EY7 "A Chain A, Structure Of S. Nuclease Stabilizing Mutant S128a" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_micrococcal_nuclease - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common 'micrococcal nuclease' - _Name_variant H124L - _Abbreviation_common ? - _Enzyme_commission_number 3.1.31.1 - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 143 - _Mol_residue_sequence -; -ATSTKKLHKEPATLIKAIDG -DTVKLMYKGQPMTFRLLLVD -TPETKHPKKGVEKYGPEASA -FTKKMVENAKKIEVEFDKGQ -RTDKYGRGLAYIYADGKMVN -EALVRQGLAKVAYVYKPNNT -HEQLLRKSEAQAKKEKLNIW -SED -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 ALA 2 THR 3 SER 4 THR 5 LYS - 6 LYS 7 LEU 8 HIS 9 LYS 10 GLU - 11 PRO 12 ALA 13 THR 14 LEU 15 ILE - 16 LYS 17 ALA 18 ILE 19 ASP 20 GLY - 21 ASP 22 THR 23 VAL 24 LYS 25 LEU - 26 MET 27 TYR 28 LYS 29 GLY 30 GLN - 31 PRO 32 MET 33 THR 34 PHE 35 ARG - 36 LEU 37 LEU 38 LEU 39 VAL 40 ASP - 41 THR 42 PRO 43 GLU 44 THR 45 LYS - 46 HIS 47 PRO 48 LYS 49 LYS 50 GLY - 51 VAL 52 GLU 53 LYS 54 TYR 55 GLY - 56 PRO 57 GLU 58 ALA 59 SER 60 ALA - 61 PHE 62 THR 63 LYS 64 LYS 65 MET - 66 VAL 67 GLU 68 ASN 69 ALA 70 LYS - 71 LYS 72 ILE 73 GLU 74 VAL 75 GLU - 76 PHE 77 ASP 78 LYS 79 GLY 80 GLN - 81 ARG 82 THR 83 ASP 84 LYS 85 TYR - 86 GLY 87 ARG 88 GLY 89 LEU 90 ALA - 91 TYR 92 ILE 93 TYR 94 ALA 95 ASP - 96 GLY 97 LYS 98 MET 99 VAL 100 ASN - 101 GLU 102 ALA 103 LEU 104 VAL 105 ARG - 106 GLN 107 GLY 108 LEU 109 ALA 110 LYS - 111 VAL 112 ALA 113 TYR 114 VAL 115 TYR - 116 LYS 117 PRO 118 ASN 119 ASN 120 THR - 121 HIS 122 GLU 123 GLN 124 LEU 125 LEU - 126 ARG 127 LYS 128 SER 129 GLU 130 ALA - 131 GLN 132 ALA 133 LYS 134 LYS 135 GLU - 136 LYS 137 LEU 138 ASN 139 ILE 140 TRP - 141 SER 142 GLU 143 ASP - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 2SOB "Sn-Ob, Ob-Fold Sub-Domain Of StaphylococcalNuclease, Nmr, 10 Structures" 138.83 103 98 99 3e-52 - PDB 1ENA "Staphylococcal Nuclease (E.C.3.1.31.1)Mutation With Asp 21 Replaced By Glu (D21e) ComplexedWith A Calcium Ion" 105.93 135 99 99 9e-72 - PDB 2ENB "Staphylococcal Nuclease (E.C.3.1.31.1)Mutation With Asp 21 Replaced By Glu (D21e) ComplexedWith The Inhibitor Thymidine 3',5'-Diphosphate" 105.93 135 99 99 9e-72 - PDB 1KAA "Staphylococcal Nuclease (E.C.3.1.33.1) MutantWith Lys 116 Replaced By Ala (K116a)" 105.15 136 99 99 4e-72 - PDB 1KAB "Staphylococcal Nuclease (E.C.3.1.33.1) MutantWith Lys 116 Replaced By Gly (K116g)" 105.15 136 99 99 5e-72 - PDB 1JOK "A Chain A, Averaged Structure ForStaphylococcal Nuclease-H124l In Ternary Complex WithCa2+ And Thymidine-3',5'-Bisphosphate" 95.97 149 100 100 10e-78 - PDB 1JOO "A Chain A, Averaged Structure For UnligatedStaphylococcal Nuclease- H124l" 95.97 149 100 100 10e-78 - PDB 1JOQ "A Chain A, Ensemble Structures ForStaphylococcal Nuclease-H124l In Ternary Complex WithCa2+ And Thymidine-3',5'-Bisphosphate" 95.97 149 100 100 10e-78 - PDB 1JOR "A Chain A, Ensemble Structures For UnligatedStaphylococcal Nuclease- H124l" 95.97 149 100 100 10e-78 - PDB 1SNO "Protein Stability In Staphylococcal Nuclease" 95.97 149 100 100 10e-78 - PDB 1EY0 "A Chain A, Structure Of Wild-Type S. NucleaseAt 1.6 A Resolution" 95.97 149 99 99 9e-77 - PDB 1EYD "A Chain A, Structure Of Wild-Type S. NucleaseAt 1.7 A Resolution" 95.97 149 99 99 9e-77 - PDB 1SNC "Staphylococcal Nuclease (E.C.3.1.31.1) ComplexWith A Calcium Ion And 3-Prime, 5-Prime-DeoxythymidineBisphosphate" 95.97 149 99 99 9e-77 - PDB 1SNP "Protein Stability In Staphylococcal Nuclease" 95.97 149 99 99 2e-76 - PDB 1STG "Staphylococcal Nuclease (E.C.3.1.31.1)" 95.97 149 99 99 9e-77 - PDB 1STH "Staphylococcal Nuclease (E.C.3.1.31.1)Complexed With Co(Ii) Ion And Thymidine3',5'-Bisphosphate (Pdtp)" 95.97 149 99 99 9e-77 - PDB 1STN "Staphylococcal Nuclease (E.C.3.1.31.1)" 95.97 149 99 99 9e-77 - PDB 1A2T "Staphylococcal Nuclease, B-MercaptoethanolDisulfide To V23c Variant" 95.97 149 99 99 3e-76 - PDB 1A2U "Staphylococcal Nuclease, V23c Variant,Complex With 1-N-Butane Thiol And 3',5'-ThymidineDiphosphate" 95.97 149 99 99 3e-76 - PDB 1A3T "Staphylococcal Nuclease, V23c Variant,Complex With 2-Fluoroethane Thiol And 3',5'-ThymidineDiphosphate" 95.97 149 99 99 3e-76 - PDB 1A3U "Staphylococcal Nuclease, Cyclohexane ThiolDisulfide To V23c Variant" 95.97 149 99 99 3e-76 - PDB 1A3V "Staphylococcal Nuclease, Cyclopentane ThiolDisulfide To V23c Variant" 95.97 149 99 99 3e-76 - PDB 1AEX "Staphylococcal Nuclease, Methane ThiolDisulfide To V23c Variant" 95.97 149 99 99 3e-76 - PDB 1ENC "Staphylococcal Nuclease (E.C.3.1.31.1) MutantWith Asp 21 Replaced By Glu (D21e) Complexed With ACalcium Ion And The Inhibitor Thymidine3',5'-Diphosphate" 95.97 149 99 99 3e-76 - PDB 1EY4 "A Chain A, Structure Of S. NucleaseStabilizing Mutant S59a" 95.97 149 99 99 2e-76 - PDB 1EY5 "A Chain A, Structure Of S. NucleaseStabilizing Mutant T33v" 95.97 149 99 99 3e-76 - PDB 1EY6 "A Chain A, Structure Of S. NucleaseStabilizing Mutant T41i" 95.97 149 99 99 5e-76 - PDB 1EY7 "A Chain A, Structure Of S. NucleaseStabilizing Mutant S128a" 95.97 149 99 99 2e-76 - PDB 1EY8 "A Chain A, Structure Of S. NucleaseStabilizing Triple Mutant P117gH124LS128A" 95.97 149 99 99 3e-76 - PDB 1EZ8 "A Chain A, Structure Of S. NucleaseStabilizing Mutant T33v" 95.97 149 99 99 3e-76 - PDB 1NSN "S Chain S, Immunoglobulin, StaphylococcalNuclease Mol_id: 1; Molecule: Igg Fab (Igg1, Kappa);Chain: L, H; Domain: Fragment N10; Synonym: N10 FabImmunoglobulin; Mol_id: 2; Molecule: StaphylococcalNuclease; Chain: S; Synonym: Staphylococcal NucleaseRibonucleate,(Deoxyribonucleate)-3'-Nucleotidohydrolase; Ec:3.1.31.1; Engineered: Yes" 95.97 149 99 99 3e-76 - PDB 1NUC "Staphylococcal Nuclease, V23c Variant" 95.97 149 99 99 3e-76 - PDB 1SNM "Staphylococcal Nuclease (E.C.3.1.31.1) Mutant(Glu 43 Replaced By Asp) (E43D) Complex With A CalciumIon And 3-Prime, 5-Prime-Deoxythymidine Bisphosphate" 95.97 149 99 99 2e-76 - PDB 1SNQ "Protein Stability In Staphylococcal Nuclease" 95.97 149 99 99 2e-75 - PDB 1SYC "Staphylococcal Nuclease (E.C.3.1.31.1) MutantWith Pro 117 Replaced By Gly (P117g)" 95.97 149 99 99 1e-75 - PDB 1SYD "Staphylococcal Nuclease (E.C.3.1.31.1) MutantWith Pro 117 Replaced By Gly (P117g) Complexed With2'-Deoxy-3'-5'-Diphosphothymidine And Calcium" 95.97 149 99 99 1e-75 - PDB 1SYE "Staphylococcal Nuclease (E.C.3.1.31.1) MutantWith Pro 117 Replaced By Thr (P117t)" 95.97 149 99 99 8e-76 - PDB 1SYF "Staphylococcal Nuclease (E.C.3.1.31.1) MutantWith Pro 117 Replaced By Thr (P117t) Complexed With2'-Deoxy-3'-5'-Diphosphothymidine And Calcium" 95.97 149 99 99 8e-76 - PDB 1SYG "Staphylococcal Nuclease (E.C.3.1.31.1) MutantWith Pro 117 Replaced By Ala (P117a)" 95.97 149 99 99 8e-76 - PDB 2NUC "Staphlococcal Nuclease, Ethane ThiolDisulfide To V23c Variant" 95.97 149 99 99 3e-76 - PDB 2SNM "Staphylococcal Nuclease (E.C.3.1.31.1) MutantWith Val 66 Replaced By Lys (V66k)" 95.97 149 99 99 5e-76 - PDB 3NUC "Staphlococcal Nuclease, 1-N-Propane ThiolDisulfide To V23c Variant" 95.97 149 99 99 3e-76 - PDB 5NUC "Staphylococcal Nuclease, 1-N-Pentane ThiolDisulfide To V23c Variant" 95.97 149 99 99 3e-76 - PDB 1EY9 "A Chain A, Structure Of S. NucleaseStabilizing Quadruple Mutant T41iP117GH124LS128A" 95.97 149 98 99 2e-75 - PDB 1F2M "A Chain A, Simplification Of A Protein Loop InStaphylococcal Nuclease" 95.97 149 98 98 1e-75 - PDB 1F2Y "A Chain A, Simplification Of A Protein Loop InStaphylococcal Nuclease" 95.97 149 98 98 5e-75 - PDB 1F2Z "A Chain A, Simplification Of A Protein Loop InStaphylococcal Nuclease" 95.97 149 98 98 5e-75 - PDB 1KDA "Staphylococcal Nuclease (E.C.3.1.31.1) MutantWith Lys 116 Replaced By Asp (K116d)" 95.97 149 98 99 2e-75 - PDB 1KDB "Staphylococcal Nuclease (E.C.3.1.31.1) MutantWith Lys 116 Replaced By Glu (K116e)" 95.97 149 98 99 1e-75 - PDB 1KDC "Staphylococcal Nuclease (E.C.3.1.31.1) MutantWith Lys 116 Replaced By Asn (K116n)" 95.97 149 98 99 1e-75 - PDB 2SNS "Staphylococcal Nuclease (E.C.3.1.33.1) ComplexWith 2(Prime)-Deoxy-3(Prime)-5(Prime)-Diphosphothymidine" 95.97 149 98 99 1e-75 - PDB 1STB "Staphylococcal Nuclease (E.C.3.1.31.1)Insertion Mutant With Leu Inserted At The End Of TheThird Beta-Strand Between Leu 36 And Leu 37 (Ins(L36-L))Complexed With Thymidine 3',5'-Diphosphate And Calcium" 95.33 150 99 99 2e-75 - PDB 1STY "Staphylococcal Nuclease (E.C.3.1.31.1)Insertion Mutant With Glycine Residue Inserted In AnAlpha Helix, Between Arg126 And Lys127 (126g127) ComplexWith Calcium And Inhibitor Thymidine 3',5'-Bisphosphate)" 95.33 150 99 99 2e-75 - PDB 1STA "Staphylococcal Nuclease (E.C.3.1.31.1) DoubleInsertion Mutant With Two Glycine Residues Inserted InThe First Beta Strand Between Pro 11 And Ala 12(Ins(P11-Gg)) Complexed With Calcium And The InhibitorThymidine 3',5'-Diphosphate" 94.70 151 98 98 3e-75 - DBJ BAB94634.1 "staphylococcal nuclease [Staphylococcusaureus subsp. aureus MW2]" 62.72 228 100 100 10e-78 - DBJ BAB41979.1 "staphylococcal nuclease [Staphylococcusaureus subsp. aureus N315]" 62.72 228 99 99 5e-77 - DBJ BAB56977.1 "staphylococcal nuclease [Staphylococcusaureus subsp. aureus Mu50]" 62.72 228 99 99 5e-77 - EMBL CAG39855.1 "thermonuclease precursor[Staphylococcus aureus subsp. aureus MRSA252]" 62.72 228 100 100 10e-78 - EMBL CAG42530.1 "thermonuclease precursor[Staphylococcus aureus subsp. aureus MSSA476]" 62.72 228 100 100 10e-78 - EMBL CAA24594.1 "nuclease [Staphylococcus aureus]" 61.90 231 99 99 9e-77 - GenBank AAC14660.1 "deltaSP-Nuc [Cloning vector pFUN]" 92.26 155 99 99 9e-77 - PIR H89852 "staphylococcal nuclease [imported] -Staphylococcus aureus (strain N315)" 62.72 228 99 99 5e-77 - PIR NCSAF "micrococcal nuclease (EC 3.1.31.1) precursor -Staphylococcus aureus" 61.90 231 99 99 9e-77 - PRF 710414A nuclease 95.97 149 99 99 9e-77 - PRF 1109959A nuclease,staphylococcal 59.09 242 99 99 9e-77 - REF NP_645586.1 "staphylococcal nuclease[Staphylococcus aureus subsp. aureus MW2]" 62.72 228 100 100 10e-78 - REF YP_040271.1 "thermonuclease precursor[Staphylococcus aureus subsp. aureus MRSA252]" 62.72 228 100 100 10e-78 - REF YP_042882.1 "thermonuclease precursor[Staphylococcus aureus subsp. aureus MSSA476]" 62.72 228 100 100 10e-78 - REF NP_371339.1 "staphylococcal nuclease[Staphylococcus aureus subsp. aureus Mu50]" 62.72 228 99 99 5e-77 - REF NP_374001.1 "staphylococcal nuclease[Staphylococcus aureus subsp. aureus N315]" 62.72 228 99 99 5e-77 - SWISS-PROT P00644 "NUC_STAAU Thermonuclease precursor (TNase)(Micrococcal nuclease) (Staphylococcal nuclease)" 61.90 231 99 99 9e-77 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Genus - _Species - - ? ? ? ? ? - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - - $micrococcal_nuclease 'not available' - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - ? ? ? ? - - stop_ - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_condition_set_one - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 5.5 . na - temperature 318 . K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chem_shift_reference_par_set_one - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Chem_shift_value - - TSP H 0 - TMS C 0 - 'liquid ammonia' N 0 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_assignment_data_set_one - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_one - - stop_ - - _Sample_conditions_label $sample_condition_set_one - _Chem_shift_reference_set_label $chem_shift_reference_par_set_one - _Mol_system_component_name 'micrococcal nuclease' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 7 LEU CA C 54.75 . 1 - 2 7 LEU HA H 4.56 . 1 - 3 7 LEU HB2 H 1.78 . 1 - 4 7 LEU HB3 H 1.78 . 1 - 5 7 LEU HG H 1.84 . 1 - 6 7 LEU HD1 H 1.01 . 2 - 7 7 LEU HD2 H 0.93 . 2 - 8 8 HIS CA C 54.85 . 1 - 9 8 HIS HA H 5.03 . 1 - 11 8 HIS CG C 131.35 . 1 - 12 8 HIS HB2 H 3.34 . 2 - 13 8 HIS HB3 H 3.26 . 2 - 14 8 HIS CD2 C 120.15 . 1 - 15 8 HIS CE1 C 136.55 . 1 - 16 8 HIS HD2 H 7.34 . 1 - 17 8 HIS HE1 H 8.65 . 1 - 18 9 LYS CA C 55.75 . 1 - 19 9 LYS HA H 4.82 . 1 - 20 9 LYS HB2 H 1.53 . 1 - 21 9 LYS HB3 H 1.53 . 1 - 23 10 GLU HA H 5.08 . 1 - 24 10 GLU HB2 H 2.16 . 1 - 25 10 GLU HB3 H 2.16 . 1 - 26 11 PRO CA C 63.15 . 1 - 27 11 PRO HB2 H 2.54 . 1 - 28 11 PRO HB3 H 2.54 . 1 - 29 11 PRO CD C 50.65 . 1 - 30 12 ALA CA C 51.45 . 1 - 31 12 ALA HA H 5.02 . 1 - 33 12 ALA HB H 1.34 . 1 - 35 13 THR HA H 4.73 . 1 - 37 13 THR CG2 C 22.15 . 1 - 38 13 THR HB H 4.12 . 1 - 39 13 THR HG2 H 1.30 . 1 - 40 14 LEU CA C 56.65 . 1 - 41 14 LEU HA H 4.15 . 1 - 42 14 LEU CG C 26.85 . 1 - 43 14 LEU HB2 H 1.95 . 1 - 44 14 LEU HB3 H 1.95 . 1 - 45 14 LEU CD1 C 24.85 . 2 - 46 14 LEU CD2 C 23.25 . 2 - 47 14 LEU HG H 1.25 . 1 - 48 14 LEU HD1 H 0.89 . 2 - 49 14 LEU HD2 H 0.73 . 2 - 51 15 ILE HA H 4.25 . 1 - 52 15 ILE CG2 C 16.75 . 1 - 53 15 ILE HB H 1.37 . 1 - 54 15 ILE CD C 14.25 . 1 - 55 15 ILE HG2 H 0.92 . 1 - 56 15 ILE HD1 H 0.83 . 1 - 57 16 LYS HA H 4.42 . 1 - 58 16 LYS HB2 H 1.88 . 2 - 59 16 LYS HB3 H 1.76 . 2 - 60 17 ALA CA C 52.25 . 1 - 61 17 ALA HA H 4.49 . 1 - 63 17 ALA HB H 1.41 . 1 - 64 18 ILE CA C 63.25 . 1 - 65 18 ILE HA H 4.11 . 1 - 66 18 ILE CG2 C 16.75 . 1 - 67 18 ILE HB H 1.64 . 1 - 68 18 ILE CD C 13.35 . 1 - 69 18 ILE HG12 H 1.45 . 2 - 70 18 ILE HG13 H 1.08 . 2 - 71 18 ILE HG2 H 0.84 . 1 - 72 18 ILE HD1 H 0.78 . 1 - 73 19 ASP HA H 4.26 . 1 - 74 19 ASP HB2 H 2.08 . 1 - 75 19 ASP HB3 H 2.08 . 1 - 76 20 GLY CA C 47.45 . 1 - 77 20 GLY HA2 H 3.60 . 2 - 78 20 GLY HA3 H 3.82 . 2 - 79 21 ASP HA H 4.96 . 1 - 80 22 THR CA C 61.55 . 1 - 81 22 THR HA H 5.65 . 1 - 83 22 THR CG2 C 22.05 . 1 - 84 22 THR HB H 3.77 . 1 - 85 22 THR HG2 H 1.10 . 1 - 86 23 VAL CA C 59.95 . 1 - 87 23 VAL HA H 4.67 . 1 - 88 23 VAL CG1 C 22.05 . 2 - 89 23 VAL CG2 C 20.05 . 2 - 90 23 VAL HB H 1.92 . 1 - 91 23 VAL HG1 H 0.85 . 2 - 92 23 VAL HG2 H 0.79 . 2 - 93 24 LYS CA C 55.75 . 1 - 94 24 LYS HA H 5.45 . 1 - 95 24 LYS HB2 H 1.99 . 1 - 96 24 LYS HB3 H 1.99 . 1 - 97 25 LEU CA C 52.95 . 1 - 98 25 LEU HA H 5.24 . 1 - 99 25 LEU HB2 H 1.78 . 1 - 100 25 LEU HB3 H 1.78 . 1 - 101 25 LEU CD1 C 25.45 . 1 - 102 25 LEU CD2 C 25.45 . 1 - 103 25 LEU HG H 1.52 . 1 - 104 25 LEU HD1 H 0.03 . 1 - 105 25 LEU HD2 H 0.03 . 1 - 106 26 MET CA C 54.85 . 1 - 107 26 MET HA H 4.89 . 1 - 108 26 MET HB2 H 2.27 . 2 - 109 26 MET HB3 H 1.76 . 2 - 110 26 MET CE C 16.75 . 1 - 111 26 MET HE H 1.97 . 1 - 112 27 TYR CA C 56.75 . 1 - 113 27 TYR HA H 5.07 . 1 - 114 27 TYR CG C 128.85 . 1 - 115 27 TYR HB2 H 3.18 . 2 - 116 27 TYR HB3 H 3.01 . 2 - 117 27 TYR CD1 C 133.65 . 1 - 118 27 TYR CD2 C 133.65 . 1 - 119 27 TYR CE1 C 118.25 . 1 - 120 27 TYR HD1 H 7.35 . 1 - 121 27 TYR CE2 C 118.25 . 1 - 122 27 TYR HD2 H 7.35 . 1 - 123 27 TYR CZ C 158.35 . 1 - 124 27 TYR HE1 H 6.93 . 1 - 125 27 TYR HE2 H 6.93 . 1 - 126 28 LYS CA C 57.25 . 1 - 127 28 LYS HA H 3.62 . 1 - 128 28 LYS HB2 H 1.41 . 1 - 129 28 LYS HB3 H 1.41 . 1 - 130 29 GLY CA C 45.45 . 1 - 131 29 GLY HA2 H 3.58 . 2 - 132 29 GLY HA3 H 4.14 . 2 - 133 30 GLN CA C 52.25 . 1 - 134 30 GLN HA H 5.06 . 1 - 135 30 GLN HB2 H 2.19 . 2 - 136 30 GLN HB3 H 2.08 . 2 - 137 31 PRO CA C 62.55 . 1 - 138 31 PRO HB2 H 1.94 . 1 - 139 31 PRO HB3 H 1.94 . 1 - 140 31 PRO CD C 50.75 . 1 - 141 32 MET CA C 55.75 . 1 - 142 32 MET HA H 4.68 . 1 - 143 32 MET HB2 H 2.12 . 2 - 144 32 MET HB3 H 2.01 . 2 - 145 32 MET CE C 16.85 . 1 - 146 32 MET HE H 1.89 . 1 - 147 33 THR CA C 63.65 . 1 - 148 33 THR HA H 4.58 . 1 - 150 33 THR HB H 3.99 . 1 - 151 33 THR HG2 H 1.03 . 1 - 153 34 PHE HA H 4.99 . 1 - 155 34 PHE HB2 H 2.87 . 1 - 156 34 PHE HB3 H 2.87 . 1 - 157 34 PHE CD1 C 131.15 . 1 - 158 34 PHE CD2 C 131.15 . 1 - 159 34 PHE CE1 C 131.15 . 1 - 160 34 PHE HD1 H 6.92 . 1 - 161 34 PHE CE2 C 131.15 . 1 - 162 34 PHE HD2 H 6.92 . 1 - 163 34 PHE CZ C 129.55 . 1 - 164 34 PHE HE1 H 6.92 . 1 - 165 34 PHE HE2 H 6.92 . 1 - 166 34 PHE HZ H 6.64 . 1 - 167 35 ARG CA C 52.55 . 1 - 168 35 ARG HA H 5.25 . 1 - 169 35 ARG HB2 H 1.85 . 1 - 170 35 ARG HB3 H 1.85 . 1 - 172 36 LEU CG C 28.05 . 1 - 173 36 LEU CD1 C 26.45 . 2 - 174 36 LEU CD2 C 24.25 . 2 - 175 36 LEU HG H 1.65 . 1 - 176 36 LEU HD1 H 0.79 . 2 - 177 36 LEU HD2 H 0.72 . 2 - 179 37 LEU CG C 27.65 . 1 - 180 37 LEU CD1 C 26.75 . 2 - 181 37 LEU CD2 C 25.35 . 2 - 182 37 LEU HG H 1.29 . 1 - 183 37 LEU HD1 H 0.92 . 2 - 184 37 LEU HD2 H 0.57 . 2 - 185 38 LEU CA C 57.15 . 1 - 186 38 LEU CD1 C 26.95 . 2 - 187 38 LEU CD2 C 24.65 . 2 - 188 38 LEU HG H 1.80 . 1 - 189 38 LEU HD1 H 1.11 . 2 - 190 38 LEU HD2 H 1.06 . 2 - 192 39 VAL HA H 5.23 . 1 - 193 39 VAL CG1 C 21.75 . 2 - 194 39 VAL CG2 C 20.05 . 2 - 195 39 VAL HB H 1.88 . 1 - 196 39 VAL HG1 H 0.90 . 2 - 197 39 VAL HG2 H 0.82 . 2 - 198 40 ASP HA H 5.15 . 1 - 199 40 ASP HB2 H 2.52 . 2 - 200 40 ASP HB3 H 2.35 . 2 - 202 41 THR HA H 4.84 . 1 - 204 41 THR CG2 C 22.75 . 1 - 205 41 THR HB H 4.19 . 1 - 206 41 THR HG2 H 1.15 . 1 - 207 42 PRO CD C 50.55 . 1 - 208 44 THR CA C 62.35 . 1 - 209 44 THR HA H 4.42 . 1 - 211 44 THR CG2 C 22.05 . 1 - 212 44 THR HB H 4.30 . 1 - 213 44 THR HG2 H 1.16 . 1 - 215 46 HIS HA H 4.94 . 1 - 217 46 HIS CG C 131.65 . 1 - 218 46 HIS HB2 H 3.18 . 2 - 219 46 HIS HB3 H 3.11 . 2 - 220 46 HIS CD2 C 120.05 . 1 - 221 46 HIS CE1 C 137.05 . 1 - 222 46 HIS HD2 H 7.28 . 1 - 223 46 HIS HE1 H 8.33 . 1 - 224 47 PRO CD C 50.55 . 1 - 226 50 GLY HA2 H 3.81 . 2 - 227 50 GLY HA3 H 4.14 . 2 - 229 51 VAL HG1 H 0.98 . 2 - 230 51 VAL HG2 H 0.96 . 2 - 231 54 TYR CG C 131.35 . 1 - 232 54 TYR CD1 C 132.35 . 1 - 233 54 TYR CD2 C 132.35 . 1 - 234 54 TYR CE1 C 118.45 . 1 - 235 54 TYR HD1 H 6.89 . 1 - 236 54 TYR CE2 C 118.45 . 1 - 237 54 TYR HD2 H 6.89 . 1 - 238 54 TYR CZ C 157.35 . 1 - 239 54 TYR HE1 H 6.76 . 1 - 240 54 TYR HE2 H 6.76 . 1 - 241 55 GLY CA C 48.55 . 1 - 242 55 GLY HA2 H 3.87 . 1 - 243 55 GLY HA3 H 3.87 . 1 - 244 56 PRO CD C 49.55 . 1 - 245 58 ALA CA C 55.75 . 1 - 246 58 ALA HA H 4.18 . 1 - 248 58 ALA HB H 1.73 . 1 - 249 59 SER CA C 59.55 . 1 - 251 60 ALA CA C 54.95 . 1 - 252 60 ALA HA H 4.08 . 1 - 254 60 ALA HB H 1.54 . 1 - 256 61 PHE HA H 4.06 . 1 - 258 61 PHE CG C 137.85 . 1 - 259 61 PHE HB2 H 3.34 . 2 - 260 61 PHE HB3 H 3.17 . 2 - 261 61 PHE CD1 C 132.25 . 1 - 262 61 PHE CD2 C 132.25 . 1 - 263 61 PHE CE1 C 130.55 . 1 - 264 61 PHE HD1 H 7.14 . 1 - 265 61 PHE CE2 C 130.55 . 1 - 266 61 PHE HD2 H 7.14 . 1 - 267 61 PHE CZ C 129.85 . 1 - 268 61 PHE HE1 H 7.23 . 1 - 269 61 PHE HE2 H 7.23 . 1 - 270 61 PHE HZ H 7.23 . 1 - 272 62 THR HA H 3.58 . 1 - 274 62 THR CG2 C 22.15 . 1 - 275 62 THR HB H 4.14 . 1 - 276 62 THR HG2 H 1.03 . 1 - 277 63 LYS CA C 60.25 . 1 - 278 63 LYS HA H 3.58 . 1 - 279 63 LYS HB2 H 1.78 . 1 - 280 63 LYS HB3 H 1.78 . 1 - 281 64 LYS CA C 59.15 . 1 - 282 64 LYS HA H 3.94 . 1 - 283 64 LYS HB2 H 1.74 . 1 - 284 64 LYS HB3 H 1.74 . 1 - 285 65 MET CA C 59.55 . 1 - 286 65 MET HA H 3.93 . 1 - 287 65 MET HB2 H 1.79 . 1 - 288 65 MET HB3 H 1.79 . 1 - 289 65 MET CE C 17.75 . 1 - 290 65 MET HE H 1.95 . 1 - 291 66 VAL CA C 64.25 . 1 - 292 66 VAL HA H 4.16 . 1 - 293 66 VAL HB H 2.17 . 1 - 294 66 VAL HG1 H 1.16 . 2 - 295 66 VAL HG2 H 0.90 . 2 - 296 67 GLU HA H 3.97 . 1 - 297 67 GLU HB2 H 2.07 . 1 - 298 67 GLU HB3 H 2.07 . 1 - 299 68 ASN HA H 4.71 . 1 - 300 68 ASN HB2 H 2.81 . 2 - 301 68 ASN HB3 H 2.76 . 2 - 302 69 ALA CA C 51.35 . 1 - 304 69 ALA HB H 1.34 . 1 - 305 70 LYS CA C 57.75 . 1 - 306 70 LYS HA H 4.38 . 1 - 307 70 LYS HB2 H 2.04 . 1 - 308 70 LYS HB3 H 2.04 . 1 - 309 71 LYS CA C 55.35 . 1 - 310 71 LYS HA H 4.68 . 1 - 311 71 LYS HB2 H 1.84 . 2 - 312 71 LYS HB3 H 1.70 . 2 - 313 72 ILE CA C 58.55 . 1 - 314 72 ILE HA H 5.27 . 1 - 315 72 ILE CG2 C 17.55 . 1 - 316 72 ILE HB H 1.89 . 1 - 317 72 ILE CD C 12.75 . 1 - 318 72 ILE HG12 H 1.17 . 1 - 319 72 ILE HG13 H 1.17 . 1 - 320 72 ILE HG2 H 0.67 . 1 - 321 72 ILE HD1 H 0.89 . 1 - 322 73 GLU CA C 53.75 . 1 - 323 73 GLU HA H 5.26 . 1 - 324 73 GLU HB2 H 1.74 . 1 - 325 73 GLU HB3 H 1.74 . 1 - 327 74 VAL HA H 4.59 . 1 - 328 74 VAL CG1 C 21.45 . 2 - 329 74 VAL CG2 C 20.35 . 2 - 330 74 VAL HB H 1.32 . 1 - 331 74 VAL HG1 H 0.27 . 2 - 332 74 VAL HG2 H 0.13 . 2 - 333 75 GLU CA C 54.45 . 1 - 334 75 GLU HA H 5.15 . 1 - 335 75 GLU HB2 H 2.90 . 1 - 336 75 GLU HB3 H 2.90 . 1 - 337 76 PHE CA C 59.35 . 1 - 338 76 PHE HA H 4.81 . 1 - 339 76 PHE CB C 38.40 . 1 - 340 76 PHE CG C 140.05 . 1 - 341 76 PHE HB2 H 2.93 . 1 - 342 76 PHE HB3 H 2.93 . 1 - 343 76 PHE CD1 C 132.65 . 1 - 344 76 PHE CD2 C 132.65 . 1 - 345 76 PHE CE1 C 131.15 . 1 - 346 76 PHE HD1 H 7.70 . 1 - 347 76 PHE CE2 C 131.15 . 1 - 348 76 PHE HD2 H 7.70 . 1 - 349 76 PHE CZ C 128.75 . 1 - 350 76 PHE HE1 H 7.30 . 1 - 351 76 PHE HE2 H 7.30 . 1 - 352 76 PHE HZ H 6.82 . 1 - 354 77 ASP HA H 5.29 . 1 - 355 77 ASP HB2 H 3.78 . 1 - 356 77 ASP HB3 H 3.78 . 1 - 357 78 LYS CA C 57.75 . 1 - 358 78 LYS HA H 4.25 . 1 - 359 78 LYS HB2 H 1.93 . 1 - 360 78 LYS HB3 H 1.93 . 1 - 361 79 GLY CA C 44.55 . 1 - 362 79 GLY HA2 H 3.31 . 2 - 363 79 GLY HA3 H 4.38 . 2 - 364 80 GLN HA H 4.17 . 1 - 365 81 ARG CA C 57.05 . 1 - 366 81 ARG HA H 4.17 . 1 - 367 82 THR CA C 58.15 . 1 - 368 82 THR HA H 5.60 . 1 - 370 82 THR CG2 C 21.25 . 1 - 371 82 THR HB H 3.91 . 1 - 372 82 THR HG2 H 0.96 . 1 - 373 83 ASP HA H 4.72 . 1 - 374 84 LYS CA C 58.05 . 1 - 375 84 LYS HB2 H 1.64 . 1 - 376 84 LYS HB3 H 1.64 . 1 - 377 84 LYS HG2 H 0.56 . 1 - 378 84 LYS HG3 H 0.56 . 1 - 379 84 LYS HD2 H 1.04 . 1 - 380 84 LYS HD3 H 1.04 . 1 - 381 85 TYR CA C 56.95 . 1 - 382 85 TYR HA H 4.62 . 1 - 383 85 TYR CG C 130.85 . 1 - 384 85 TYR HB2 H 2.81 . 1 - 385 85 TYR HB3 H 2.81 . 1 - 386 85 TYR CD1 C 133.05 . 1 - 387 85 TYR CD2 C 133.05 . 1 - 388 85 TYR CE1 C 118.15 . 1 - 389 85 TYR HD1 H 7.07 . 1 - 390 85 TYR CE2 C 118.15 . 1 - 391 85 TYR HD2 H 7.07 . 1 - 392 85 TYR CZ C 157.15 . 1 - 393 85 TYR HE1 H 6.84 . 1 - 394 85 TYR HE2 H 6.84 . 1 - 395 86 GLY CA C 45.35 . 1 - 396 86 GLY HA2 H 3.63 . 2 - 397 86 GLY HA3 H 4.23 . 2 - 398 87 ARG CA C 55.15 . 1 - 399 87 ARG HA H 4.47 . 1 - 400 88 GLY CA C 44.85 . 1 - 401 88 GLY HA2 H 2.73 . 2 - 402 88 GLY HA3 H 4.48 . 2 - 404 89 LEU HA H 5.13 . 1 - 405 89 LEU HB2 H 1.77 . 1 - 406 89 LEU HB3 H 1.77 . 1 - 407 89 LEU CD1 C 25.35 . 1 - 408 89 LEU CD2 C 25.35 . 1 - 409 89 LEU HG H 1.51 . 1 - 410 89 LEU HD1 H 0.70 . 1 - 411 89 LEU HD2 H 0.70 . 1 - 412 90 ALA CA C 50.65 . 1 - 413 90 ALA HA H 4.85 . 1 - 415 90 ALA HB H 0.81 . 1 - 416 91 TYR CA C 57.75 . 1 - 417 91 TYR HA H 4.65 . 1 - 418 91 TYR HB2 H 3.43 . 1 - 419 91 TYR HB3 H 3.43 . 1 - 420 91 TYR CE1 C 118.65 . 1 - 421 91 TYR HD1 H 7.30 . 1 - 422 91 TYR CE2 C 118.65 . 1 - 423 91 TYR HD2 H 7.30 . 1 - 424 91 TYR HE1 H 6.58 . 1 - 425 91 TYR HE2 H 6.58 . 1 - 426 92 ILE CA C 58.55 . 1 - 427 92 ILE HA H 4.95 . 1 - 428 92 ILE CG2 C 16.55 . 1 - 429 92 ILE HB H 1.49 . 1 - 430 92 ILE CD C 12.15 . 1 - 431 92 ILE HG12 H 1.08 . 2 - 432 92 ILE HG13 H 0.97 . 2 - 433 92 ILE HG2 H 0.66 . 1 - 434 92 ILE HD1 H 0.34 . 1 - 435 93 TYR CA C 56.25 . 1 - 436 93 TYR HA H 5.10 . 1 - 437 93 TYR HB2 H 2.84 . 1 - 438 93 TYR HB3 H 2.84 . 1 - 439 93 TYR CD1 C 132.35 . 1 - 440 93 TYR CD2 C 132.35 . 1 - 441 93 TYR CE1 C 117.85 . 1 - 442 93 TYR HD1 H 6.65 . 1 - 443 93 TYR CE2 C 117.85 . 1 - 444 93 TYR HD2 H 6.65 . 1 - 445 93 TYR CZ C 158.05 . 1 - 446 93 TYR HE1 H 6.74 . 1 - 447 93 TYR HE2 H 6.74 . 1 - 449 94 ALA HA H 4.99 . 1 - 451 94 ALA HB H 1.14 . 1 - 452 95 ASP HA H 4.44 . 1 - 453 95 ASP HB2 H 2.75 . 1 - 454 95 ASP HB3 H 2.75 . 1 - 455 96 GLY CA C 45.15 . 1 - 456 96 GLY HA2 H 3.66 . 2 - 457 96 GLY HA3 H 4.23 . 2 - 458 97 LYS CA C 54.25 . 1 - 459 97 LYS HA H 4.67 . 1 - 460 97 LYS HB2 H 1.86 . 2 - 461 97 LYS HB3 H 1.75 . 2 - 462 98 MET CA C 55.95 . 1 - 463 98 MET HA H 3.85 . 1 - 464 98 MET HB2 H 1.99 . 1 - 465 98 MET HB3 H 1.99 . 1 - 466 98 MET CE C 14.35 . 1 - 467 98 MET HE H 1.40 . 1 - 468 99 VAL CA C 61.95 . 1 - 469 99 VAL HA H 3.74 . 1 - 470 99 VAL CG1 C 20.75 . 1 - 471 99 VAL CG2 C 20.75 . 1 - 472 99 VAL HB H 1.86 . 1 - 473 99 VAL HG1 H 1.07 . 2 - 474 99 VAL HG2 H 0.98 . 2 - 475 100 ASN HA H 4.06 . 1 - 476 100 ASN HB2 H 2.90 . 2 - 477 100 ASN HB3 H 2.74 . 2 - 478 101 GLU CA C 59.45 . 1 - 479 101 GLU HA H 3.70 . 1 - 480 101 GLU HB2 H 2.26 . 2 - 481 101 GLU HB3 H 1.94 . 2 - 482 102 ALA CA C 55.25 . 1 - 484 102 ALA HB H 1.70 . 1 - 485 103 LEU CA C 57.95 . 1 - 486 103 LEU HA H 3.34 . 1 - 487 103 LEU HB2 H 1.70 . 1 - 488 103 LEU HB3 H 1.70 . 1 - 489 103 LEU CD1 C 24.55 . 1 - 490 103 LEU CD2 C 24.55 . 1 - 491 103 LEU HG H 1.59 . 1 - 492 103 LEU HD1 H 0.81 . 1 - 493 103 LEU HD2 H 0.81 . 1 - 494 104 VAL CA C 64.95 . 1 - 495 104 VAL HA H 3.92 . 1 - 496 104 VAL CG1 C 21.65 . 1 - 497 104 VAL CG2 C 21.65 . 1 - 498 104 VAL HB H 2.10 . 1 - 499 104 VAL HG1 H 1.04 . 2 - 500 104 VAL HG2 H 1.01 . 2 - 501 105 ARG CA C 56.95 . 1 - 502 105 ARG HA H 4.13 . 1 - 503 105 ARG HB2 H 2.01 . 1 - 504 105 ARG HB3 H 2.01 . 1 - 505 106 GLN HA H 4.34 . 1 - 506 106 GLN HB2 H 2.00 . 2 - 507 106 GLN HB3 H 1.47 . 2 - 508 106 GLN HG2 H 2.38 . 1 - 509 106 GLN HG3 H 2.38 . 1 - 510 107 GLY CA C 46.35 . 1 - 511 107 GLY HA2 H 4.01 . 2 - 512 107 GLY HA3 H 4.28 . 2 - 513 108 LEU CA C 53.35 . 1 - 514 108 LEU HA H 4.36 . 1 - 515 108 LEU HB2 H 1.47 . 1 - 516 108 LEU HB3 H 1.47 . 1 - 517 108 LEU CD1 C 25.75 . 2 - 518 108 LEU CD2 C 22.75 . 2 - 519 108 LEU HG H 1.23 . 1 - 520 108 LEU HD1 H 0.78 . 2 - 521 108 LEU HD2 H 0.48 . 2 - 522 109 ALA CA C 50.25 . 1 - 523 109 ALA HA H 4.44 . 1 - 525 109 ALA HB H 1.08 . 1 - 526 110 LYS CA C 53.95 . 1 - 527 110 LYS HA H 5.11 . 1 - 528 110 LYS HB2 H 1.88 . 1 - 529 110 LYS HB3 H 1.88 . 1 - 531 111 VAL HB H 2.00 . 1 - 532 111 VAL HG1 H 0.98 . 2 - 533 111 VAL HG2 H 0.92 . 2 - 534 112 ALA CA C 51.05 . 1 - 535 112 ALA HA H 4.23 . 1 - 537 112 ALA HB H 1.01 . 1 - 538 113 TYR CA C 58.25 . 1 - 539 113 TYR HA H 3.97 . 1 - 540 113 TYR CG C 131.35 . 1 - 541 113 TYR HB2 H 3.04 . 1 - 542 113 TYR HB3 H 3.04 . 1 - 543 113 TYR CD1 C 133.15 . 1 - 544 113 TYR CD2 C 133.15 . 1 - 545 113 TYR CE1 C 118.05 . 1 - 546 113 TYR HD1 H 6.97 . 1 - 547 113 TYR CE2 C 118.05 . 1 - 548 113 TYR HD2 H 6.97 . 1 - 549 113 TYR CZ C 156.95 . 1 - 550 113 TYR HE1 H 6.76 . 1 - 551 113 TYR HE2 H 6.76 . 1 - 552 114 VAL CA C 61.95 . 1 - 553 114 VAL HA H 3.75 . 1 - 554 114 VAL CG1 C 22.05 . 2 - 555 114 VAL CG2 C 20.55 . 2 - 556 114 VAL HB H 1.86 . 1 - 557 114 VAL HG1 H 0.75 . 2 - 558 114 VAL HG2 H 0.72 . 2 - 559 115 TYR CA C 54.95 . 1 - 560 115 TYR HA H 4.84 . 1 - 561 115 TYR CG C 131.05 . 1 - 562 115 TYR HB2 H 3.05 . 1 - 563 115 TYR HB3 H 3.05 . 1 - 564 115 TYR CD1 C 133.65 . 1 - 565 115 TYR CD2 C 133.65 . 1 - 566 115 TYR CE1 C 117.95 . 1 - 567 115 TYR HD1 H 7.20 . 1 - 568 115 TYR CE2 C 117.95 . 1 - 569 115 TYR HD2 H 7.20 . 1 - 570 115 TYR CZ C 157.05 . 1 - 571 115 TYR HE1 H 6.87 . 1 - 572 115 TYR HE2 H 6.87 . 1 - 573 116 LYS CA C 56.05 . 1 - 574 116 LYS HA H 3.97 . 1 - 575 116 LYS HB2 H 1.76 . 1 - 576 116 LYS HB3 H 1.76 . 1 - 577 118 ASN CA C 51.55 . 1 - 578 118 ASN HA H 5.29 . 1 - 579 118 ASN HB2 H 3.08 . 1 - 580 118 ASN HB3 H 3.08 . 1 - 581 119 ASN CA C 52.05 . 1 - 582 119 ASN HA H 4.91 . 1 - 583 120 THR CA C 68.95 . 1 - 584 120 THR HA H 3.88 . 1 - 586 120 THR CG2 C 21.55 . 1 - 587 120 THR HB H 3.81 . 1 - 588 120 THR HG2 H 0.76 . 1 - 589 121 HIS CA C 53.35 . 1 - 590 121 HIS HA H 5.48 . 1 - 591 121 HIS HB2 H 3.26 . 2 - 592 121 HIS HB3 H 2.35 . 2 - 593 121 HIS CD2 C 119.25 . 1 - 594 121 HIS CE1 C 137.75 . 1 - 595 121 HIS HD2 H 4.33 . 1 - 596 121 HIS HE1 H 7.91 . 1 - 598 122 GLU HA H 3.71 . 1 - 599 122 GLU HB2 H 2.21 . 1 - 600 122 GLU HB3 H 2.21 . 1 - 601 123 GLN HA H 4.01 . 1 - 602 123 GLN HB2 H 2.14 . 2 - 603 123 GLN HB3 H 1.99 . 2 - 604 124 LEU CA C 58.15 . 1 - 605 124 LEU HA H 4.10 . 1 - 606 124 LEU CG C 27.05 . 1 - 607 124 LEU HB2 H 1.80 . 1 - 608 124 LEU HB3 H 1.80 . 1 - 609 124 LEU CD1 C 25.55 . 2 - 610 124 LEU CD2 C 23.85 . 2 - 611 124 LEU HG H 1.50 . 1 - 612 124 LEU HD1 H 0.89 . 2 - 613 124 LEU HD2 H 0.75 . 2 - 615 125 LEU HA H 4.03 . 1 - 616 125 LEU CG C 29.15 . 1 - 617 125 LEU HB2 H 1.88 . 1 - 618 125 LEU HB3 H 1.88 . 1 - 619 125 LEU CD1 C 24.05 . 1 - 620 125 LEU CD2 C 24.05 . 1 - 621 125 LEU HG H 1.81 . 1 - 622 125 LEU HD1 H 0.93 . 2 - 623 125 LEU HD2 H 0.79 . 2 - 624 126 ARG CA C 60.25 . 1 - 625 126 ARG HA H 4.04 . 1 - 626 126 ARG HB2 H 1.98 . 1 - 627 126 ARG HB3 H 1.98 . 1 - 628 127 LYS CA C 59.75 . 1 - 629 127 LYS HA H 4.16 . 1 - 630 127 LYS HB2 H 2.04 . 1 - 631 127 LYS HB3 H 2.04 . 1 - 632 128 SER HA H 4.32 . 1 - 633 128 SER HB2 H 4.10 . 1 - 634 128 SER HB3 H 4.10 . 1 - 635 129 GLU HA H 3.93 . 1 - 636 129 GLU HB2 H 2.21 . 1 - 637 129 GLU HB3 H 2.21 . 1 - 638 130 ALA CA C 54.85 . 1 - 639 130 ALA HA H 3.86 . 1 - 641 130 ALA HB H 1.51 . 1 - 642 131 GLN HA H 4.01 . 1 - 643 131 GLN HB2 H 2.21 . 1 - 644 131 GLN HB3 H 2.21 . 1 - 646 132 ALA HA H 3.97 . 1 - 648 132 ALA HB H 1.77 . 1 - 649 133 LYS CA C 59.45 . 1 - 650 133 LYS HA H 3.42 . 1 - 651 133 LYS HB2 H 1.26 . 2 - 652 133 LYS HB3 H 0.78 . 2 - 653 133 LYS HG2 H 0.14 . 1 - 654 133 LYS HG3 H 0.14 . 1 - 655 133 LYS HD2 H 0.46 . 1 - 656 133 LYS HD3 H 0.46 . 1 - 657 134 LYS CA C 59.15 . 1 - 658 134 LYS HA H 3.98 . 1 - 659 134 LYS HB2 H 1.96 . 1 - 660 134 LYS HB3 H 1.96 . 1 - 661 135 GLU CA C 56.55 . 1 - 662 135 GLU HA H 4.07 . 1 - 663 135 GLU HB2 H 2.05 . 1 - 664 135 GLU HB3 H 2.05 . 1 - 666 136 LYS HA H 3.57 . 1 - 667 136 LYS HB2 H 2.08 . 1 - 668 136 LYS HB3 H 2.08 . 1 - 670 137 LEU HA H 4.21 . 1 - 671 137 LEU CG C 26.55 . 1 - 672 137 LEU HB2 H 1.54 . 1 - 673 137 LEU HB3 H 1.54 . 1 - 674 137 LEU CD1 C 25.25 . 2 - 675 137 LEU CD2 C 23.05 . 2 - 676 137 LEU HG H 1.67 . 1 - 677 137 LEU HD1 H 1.00 . 2 - 678 137 LEU HD2 H 0.85 . 2 - 679 138 ASN HA H 3.93 . 1 - 680 138 ASN HB2 H 2.85 . 1 - 681 138 ASN HB3 H 2.85 . 1 - 683 139 ILE HA H 3.35 . 1 - 684 139 ILE CG2 C 15.35 . 1 - 685 139 ILE HB H 1.10 . 1 - 686 139 ILE CD C 13.45 . 1 - 687 139 ILE HG12 H 0.51 . 1 - 688 139 ILE HG13 H 0.51 . 1 - 689 139 ILE HG2 H 0.17 . 1 - 690 139 ILE HD1 H 0.05 . 1 - 692 140 TRP HA H 4.91 . 1 - 694 140 TRP CG C 111.15 . 1 - 695 140 TRP HB2 H 3.71 . 2 - 696 140 TRP HB3 H 2.85 . 2 - 697 140 TRP CD1 C 127.95 . 1 - 698 140 TRP CD2 C 128.65 . 1 - 699 140 TRP HD1 H 7.01 . 1 - 700 140 TRP CE2 C 139.85 . 1 - 701 140 TRP CE3 C 121.15 . 1 - 702 140 TRP CZ2 C 114.75 . 1 - 703 140 TRP CZ3 C 121.15 . 1 - 704 140 TRP HE3 H 7.68 . 1 - 705 140 TRP CH2 C 123.85 . 1 - 706 140 TRP HZ2 H 7.51 . 1 - 707 140 TRP HZ3 H 7.09 . 1 - 708 140 TRP HH2 H 7.13 . 1 - 711 141 SER HA H 4.24 . 1 - 712 142 GLU HB2 H 1.97 . 1 - 713 142 GLU HB3 H 1.97 . 1 - 714 143 ASP HA H 4.70 . 1 - 715 143 ASP HB2 H 2.70 . 1 - 716 143 ASP HB3 H 2.70 . 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr1878.str.corr b/train_model/shifts/bmr1878.str.corr deleted file mode 100644 index 2d79bc0..0000000 --- a/train_model/shifts/bmr1878.str.corr +++ /dev/null @@ -1,654 +0,0 @@ -data_1878 - -#Corrected using PDB structure: 1SNO_ -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A N/A N/A N/A -0.88 N/A -# -#bmr1878.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr1878.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A -0.88 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A N/A N/A N/A +/-0.36 N/A -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A N/A N/A N/A 0.861 N/A -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A N/A N/A N/A 1.937 N/A -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Solution Studies of Staphylococcal Nuclease H124L. 2. 1H, 13C, and 15N Chemical -Shift Assignments for the Unligated Enzyme and Analysis of Chemical Shift -Changes That Accompany Formation of the Nuclease-Thymidine -3',5'-Bisphosphate-Calcium -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Wang Jinfeng . . - 2 Hinck Andrew P. . - 3 Loh Stewart N. . - 4 LeMaster David M. . - 5 Markley John L. . - - stop_ - - _BMRB_accession_number 1878 - _BMRB_flat_file_name bmr1878.str - _Entry_type revision - _Submission_date 1995-07-31 - _Accession_date 1996-03-25 - _Entry_origination BMRB - _NMR_STAR_version 2.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '15N chemical shifts' 124 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' - 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' - 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full -; - Wang, Jinfeng, Hinck, Andrew P., Loh, Stewart N., LeMaster, David M., - Markley, John L., - "Solution Studies of Staphylococcal Nuclease H124L. 2. 1H, 13C, and 15N - Chemical Shift Assignments for the Unligated Enzyme and Analysis of - Chemical Shift Changes That Accompany Formation of the Nuclease-Thymidine - 3',5'-Bisphosphate-Calcium," - Biochemistry 31 (3), 921-936 (1992). -; - _Citation_title -; -Solution Studies of Staphylococcal Nuclease H124L. 2. 1H, 13C, and 15N Chemical -Shift Assignments for the Unligated Enzyme and Analysis of Chemical Shift -Changes That Accompany Formation of the Nuclease-Thymidine -3',5'-Bisphosphate-Calcium -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Wang Jinfeng . . - 2 Hinck Andrew P. . - 3 Loh Stewart N. . - 4 LeMaster David M. . - 5 Markley John L. . - - stop_ - - _Journal_abbreviation Biochemistry - _Journal_volume 31 - _Journal_issue 3 - _Page_first 921 - _Page_last 936 - _Year 1992 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_micrococcal_nuclease - _Saveframe_category molecular_system - - _Mol_system_name 'micrococcal nuclease' - _Abbreviation_common ? - - loop_ - _Mol_system_component_name - _Mol_label - - 'micrococcal nuclease' $micrococcal_nuclease - - stop_ - - _System_physical_state ? - _System_oligomer_state ? - _System_paramagnetic ? - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1SNO "Protein Stability In Staphylococcal Nuclease" . - PDB 1EY0 "A Chain A, Structure Of Wild-Type S. Nuclease At 1.6 A Resolution" . - PDB 1EYD "A Chain A, Structure Of Wild-Type S. Nuclease At 1.7 A Resolution" . - PDB 1STN "Staphylococcal Nuclease (E.C.3.1.31.1)" . - PDB 1STG "Staphylococcal Nuclease (E.C.3.1.31.1)" . - PDB 1STH "Staphylococcal Nuclease (E.C.3.1.31.1) Complexed With Co(Ii) Ion And Thymidine 3',5'-Bisphosphate (Pdtp)" . - PDB 1SNC "Staphylococcal Nuclease (E.C.3.1.31.1) Complex With A Calcium Ion And 3-Prime, 5-Prime-Deoxythymidine Bisphosphate" . - PDB 1SNP "Protein Stability In Staphylococcal Nuclease" . - PDB 1A2T "Staphylococcal Nuclease, B-Mercaptoethanol Disulfide To V23c Variant" . - PDB 1A2U "Staphylococcal Nuclease, V23c Variant, Complex With 1-N-Butane Thiol And 3',5'-Thymidine Diphosphate" . - PDB 2NUC "Staphlococcal Nuclease, Ethane Thiol Disulfide To V23c Variant" . - PDB 1A3U "Staphylococcal Nuclease, Cyclohexane Thiol Disulfide To V23c Variant" . - PDB 1A3T "Staphylococcal Nuclease, V23c Variant, Complex With 2-Fluoroethane Thiol And 3',5'-Thymidine Diphosphate" . - PDB 1AEX "Staphylococcal Nuclease, Methane Thiol Disulfide To V23c Variant" . - PDB 5NUC "Staphylococcal Nuclease, 1-N-Pentane Thiol Disulfide To V23c Variant" . - PDB 1A3V "Staphylococcal Nuclease, Cyclopentane Thiol Disulfide To V23c Variant" . - PDB 1NSN "S Chain S, Immunoglobulin, Staphylococcal Nuclease Mol_id: 1; Molecule: Igg Fab (Igg1, Kappa); Chain: L, H; Domain: Fragment N10; Synonym: N10 Fab Immunoglobulin; Mol_id: 2; Molecule: Staphylococcal Nuclease; Chain: S; Synonym: Staphylococcal Nuclease Ri>" . - PDB 1EY6 "A Chain A, Structure Of S. Nuclease Stabilizing Mutant T41i" . - PDB 2SNM "Staphylococcal Nuclease (E.C.3.1.31.1) Mutant With Val 66 Replaced By Lys (V66k)" . - PDB 1SYG "Staphylococcal Nuclease (E.C.3.1.31.1) Mutant With Pro 117 Replaced By Ala (P117a)" . - PDB 1SYF "Staphylococcal Nuclease (E.C.3.1.31.1) Mutant With Pro 117 Replaced By Thr (P117t) Complexed With 2'-Deoxy-3'-5'-Diphosphothymidine And Calcium" . - PDB 1SYE "Staphylococcal Nuclease (E.C.3.1.31.1) Mutant With Pro 117 Replaced By Thr (P117t)" . - PDB 3NUC "Staphlococcal Nuclease, 1-N-Propane Thiol Disulfide To V23c Variant" . - PDB 1NUC "Staphylococcal Nuclease, V23c Variant" . - PDB 1EZ8 "A Chain A, Structure Of S. Nuclease Stabilizing Mutant T33v" . - PDB 1EY5 "A Chain A, Structure Of S. Nuclease Stabilizing Mutant T33v" . - PDB 1EY8 "A Chain A, Structure Of S. Nuclease Stabilizing Triple Mutant P117gH124LS128A" . - PDB 1ENC "Staphylococcal Nuclease (E.C.3.1.31.1) Mutant With Asp 21 Replaced By Glu (D21e) Complexed With A Calcium Ion And The Inhibitor Thymidine 3',5'-Diphosphate" . - PDB 1SNM "Staphylococcal Nuclease (E.C.3.1.31.1) Mutant (Glu 43 Replaced By Asp) (E43D) Complex With A Calcium Ion And 3-Prime, 5-Prime-Deoxythymidine Bisphosphate" . - PDB 1EY4 "A Chain A, Structure Of S. Nuclease Stabilizing Mutant S59a" . - PDB 1EY7 "A Chain A, Structure Of S. Nuclease Stabilizing Mutant S128a" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_micrococcal_nuclease - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common 'micrococcal nuclease' - _Name_variant H124L - _Abbreviation_common ? - _Enzyme_commission_number 3.1.31.1 - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 143 - _Mol_residue_sequence -; -ATSTKKLHKEPATLIKAIDG -DTVKLMYKGQPMTFRLLLVD -TPETKHPKKGVEKYGPEASA -FTKKMVENAKKIEVEFDKGQ -RTDKYGRGLAYIYADGKMVN -EALVRQGLAKVAYVYKPNNT -HEQLLRKSEAQAKKEKLNIW -SED -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 ALA 2 THR 3 SER 4 THR 5 LYS - 6 LYS 7 LEU 8 HIS 9 LYS 10 GLU - 11 PRO 12 ALA 13 THR 14 LEU 15 ILE - 16 LYS 17 ALA 18 ILE 19 ASP 20 GLY - 21 ASP 22 THR 23 VAL 24 LYS 25 LEU - 26 MET 27 TYR 28 LYS 29 GLY 30 GLN - 31 PRO 32 MET 33 THR 34 PHE 35 ARG - 36 LEU 37 LEU 38 LEU 39 VAL 40 ASP - 41 THR 42 PRO 43 GLU 44 THR 45 LYS - 46 HIS 47 PRO 48 LYS 49 LYS 50 GLY - 51 VAL 52 GLU 53 LYS 54 TYR 55 GLY - 56 PRO 57 GLU 58 ALA 59 SER 60 ALA - 61 PHE 62 THR 63 LYS 64 LYS 65 MET - 66 VAL 67 GLU 68 ASN 69 ALA 70 LYS - 71 LYS 72 ILE 73 GLU 74 VAL 75 GLU - 76 PHE 77 ASP 78 LYS 79 GLY 80 GLN - 81 ARG 82 THR 83 ASP 84 LYS 85 TYR - 86 GLY 87 ARG 88 GLY 89 LEU 90 ALA - 91 TYR 92 ILE 93 TYR 94 ALA 95 ASP - 96 GLY 97 LYS 98 MET 99 VAL 100 ASN - 101 GLU 102 ALA 103 LEU 104 VAL 105 ARG - 106 GLN 107 GLY 108 LEU 109 ALA 110 LYS - 111 VAL 112 ALA 113 TYR 114 VAL 115 TYR - 116 LYS 117 PRO 118 ASN 119 ASN 120 THR - 121 HIS 122 GLU 123 GLN 124 LEU 125 LEU - 126 ARG 127 LYS 128 SER 129 GLU 130 ALA - 131 GLN 132 ALA 133 LYS 134 LYS 135 GLU - 136 LYS 137 LEU 138 ASN 139 ILE 140 TRP - 141 SER 142 GLU 143 ASP - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 2SOB "Sn-Ob, Ob-Fold Sub-Domain Of StaphylococcalNuclease, Nmr, 10 Structures" 138.83 103 98 99 3e-52 - PDB 1ENA "Staphylococcal Nuclease (E.C.3.1.31.1)Mutation With Asp 21 Replaced By Glu (D21e) ComplexedWith A Calcium Ion" 105.93 135 99 99 9e-72 - PDB 2ENB "Staphylococcal Nuclease (E.C.3.1.31.1)Mutation With Asp 21 Replaced By Glu (D21e) ComplexedWith The Inhibitor Thymidine 3',5'-Diphosphate" 105.93 135 99 99 9e-72 - PDB 1KAA "Staphylococcal Nuclease (E.C.3.1.33.1) MutantWith Lys 116 Replaced By Ala (K116a)" 105.15 136 99 99 4e-72 - PDB 1KAB "Staphylococcal Nuclease (E.C.3.1.33.1) MutantWith Lys 116 Replaced By Gly (K116g)" 105.15 136 99 99 5e-72 - PDB 1JOK "A Chain A, Averaged Structure ForStaphylococcal Nuclease-H124l In Ternary Complex WithCa2+ And Thymidine-3',5'-Bisphosphate" 95.97 149 100 100 10e-78 - PDB 1JOO "A Chain A, Averaged Structure For UnligatedStaphylococcal Nuclease- H124l" 95.97 149 100 100 10e-78 - PDB 1JOQ "A Chain A, Ensemble Structures ForStaphylococcal Nuclease-H124l In Ternary Complex WithCa2+ And Thymidine-3',5'-Bisphosphate" 95.97 149 100 100 10e-78 - PDB 1JOR "A Chain A, Ensemble Structures For UnligatedStaphylococcal Nuclease- H124l" 95.97 149 100 100 10e-78 - PDB 1SNO "Protein Stability In Staphylococcal Nuclease" 95.97 149 100 100 10e-78 - PDB 1EY0 "A Chain A, Structure Of Wild-Type S. NucleaseAt 1.6 A Resolution" 95.97 149 99 99 9e-77 - PDB 1EYD "A Chain A, Structure Of Wild-Type S. NucleaseAt 1.7 A Resolution" 95.97 149 99 99 9e-77 - PDB 1SNC "Staphylococcal Nuclease (E.C.3.1.31.1) ComplexWith A Calcium Ion And 3-Prime, 5-Prime-DeoxythymidineBisphosphate" 95.97 149 99 99 9e-77 - PDB 1SNP "Protein Stability In Staphylococcal Nuclease" 95.97 149 99 99 2e-76 - PDB 1STG "Staphylococcal Nuclease (E.C.3.1.31.1)" 95.97 149 99 99 9e-77 - PDB 1STH "Staphylococcal Nuclease (E.C.3.1.31.1)Complexed With Co(Ii) Ion And Thymidine3',5'-Bisphosphate (Pdtp)" 95.97 149 99 99 9e-77 - PDB 1STN "Staphylococcal Nuclease (E.C.3.1.31.1)" 95.97 149 99 99 9e-77 - PDB 1A2T "Staphylococcal Nuclease, B-MercaptoethanolDisulfide To V23c Variant" 95.97 149 99 99 3e-76 - PDB 1A2U "Staphylococcal Nuclease, V23c Variant,Complex With 1-N-Butane Thiol And 3',5'-ThymidineDiphosphate" 95.97 149 99 99 3e-76 - PDB 1A3T "Staphylococcal Nuclease, V23c Variant,Complex With 2-Fluoroethane Thiol And 3',5'-ThymidineDiphosphate" 95.97 149 99 99 3e-76 - PDB 1A3U "Staphylococcal Nuclease, Cyclohexane ThiolDisulfide To V23c Variant" 95.97 149 99 99 3e-76 - PDB 1A3V "Staphylococcal Nuclease, Cyclopentane ThiolDisulfide To V23c Variant" 95.97 149 99 99 3e-76 - PDB 1AEX "Staphylococcal Nuclease, Methane ThiolDisulfide To V23c Variant" 95.97 149 99 99 3e-76 - PDB 1ENC "Staphylococcal Nuclease (E.C.3.1.31.1) MutantWith Asp 21 Replaced By Glu (D21e) Complexed With ACalcium Ion And The Inhibitor Thymidine3',5'-Diphosphate" 95.97 149 99 99 3e-76 - PDB 1EY4 "A Chain A, Structure Of S. NucleaseStabilizing Mutant S59a" 95.97 149 99 99 2e-76 - PDB 1EY5 "A Chain A, Structure Of S. NucleaseStabilizing Mutant T33v" 95.97 149 99 99 3e-76 - PDB 1EY6 "A Chain A, Structure Of S. NucleaseStabilizing Mutant T41i" 95.97 149 99 99 5e-76 - PDB 1EY7 "A Chain A, Structure Of S. NucleaseStabilizing Mutant S128a" 95.97 149 99 99 2e-76 - PDB 1EY8 "A Chain A, Structure Of S. NucleaseStabilizing Triple Mutant P117gH124LS128A" 95.97 149 99 99 3e-76 - PDB 1EZ8 "A Chain A, Structure Of S. NucleaseStabilizing Mutant T33v" 95.97 149 99 99 3e-76 - PDB 1NSN "S Chain S, Immunoglobulin, StaphylococcalNuclease Mol_id: 1; Molecule: Igg Fab (Igg1, Kappa);Chain: L, H; Domain: Fragment N10; Synonym: N10 FabImmunoglobulin; Mol_id: 2; Molecule: StaphylococcalNuclease; Chain: S; Synonym: Staphylococcal NucleaseRibonucleate,(Deoxyribonucleate)-3'-Nucleotidohydrolase; Ec:3.1.31.1; Engineered: Yes" 95.97 149 99 99 3e-76 - PDB 1NUC "Staphylococcal Nuclease, V23c Variant" 95.97 149 99 99 3e-76 - PDB 1SNM "Staphylococcal Nuclease (E.C.3.1.31.1) Mutant(Glu 43 Replaced By Asp) (E43D) Complex With A CalciumIon And 3-Prime, 5-Prime-Deoxythymidine Bisphosphate" 95.97 149 99 99 2e-76 - PDB 1SNQ "Protein Stability In Staphylococcal Nuclease" 95.97 149 99 99 2e-75 - PDB 1SYC "Staphylococcal Nuclease (E.C.3.1.31.1) MutantWith Pro 117 Replaced By Gly (P117g)" 95.97 149 99 99 1e-75 - PDB 1SYD "Staphylococcal Nuclease (E.C.3.1.31.1) MutantWith Pro 117 Replaced By Gly (P117g) Complexed With2'-Deoxy-3'-5'-Diphosphothymidine And Calcium" 95.97 149 99 99 1e-75 - PDB 1SYE "Staphylococcal Nuclease (E.C.3.1.31.1) MutantWith Pro 117 Replaced By Thr (P117t)" 95.97 149 99 99 8e-76 - PDB 1SYF "Staphylococcal Nuclease (E.C.3.1.31.1) MutantWith Pro 117 Replaced By Thr (P117t) Complexed With2'-Deoxy-3'-5'-Diphosphothymidine And Calcium" 95.97 149 99 99 8e-76 - PDB 1SYG "Staphylococcal Nuclease (E.C.3.1.31.1) MutantWith Pro 117 Replaced By Ala (P117a)" 95.97 149 99 99 8e-76 - PDB 2NUC "Staphlococcal Nuclease, Ethane ThiolDisulfide To V23c Variant" 95.97 149 99 99 3e-76 - PDB 2SNM "Staphylococcal Nuclease (E.C.3.1.31.1) MutantWith Val 66 Replaced By Lys (V66k)" 95.97 149 99 99 5e-76 - PDB 3NUC "Staphlococcal Nuclease, 1-N-Propane ThiolDisulfide To V23c Variant" 95.97 149 99 99 3e-76 - PDB 5NUC "Staphylococcal Nuclease, 1-N-Pentane ThiolDisulfide To V23c Variant" 95.97 149 99 99 3e-76 - PDB 1EY9 "A Chain A, Structure Of S. NucleaseStabilizing Quadruple Mutant T41iP117GH124LS128A" 95.97 149 98 99 2e-75 - PDB 1F2M "A Chain A, Simplification Of A Protein Loop InStaphylococcal Nuclease" 95.97 149 98 98 1e-75 - PDB 1F2Y "A Chain A, Simplification Of A Protein Loop InStaphylococcal Nuclease" 95.97 149 98 98 5e-75 - PDB 1F2Z "A Chain A, Simplification Of A Protein Loop InStaphylococcal Nuclease" 95.97 149 98 98 5e-75 - PDB 1KDA "Staphylococcal Nuclease (E.C.3.1.31.1) MutantWith Lys 116 Replaced By Asp (K116d)" 95.97 149 98 99 2e-75 - PDB 1KDB "Staphylococcal Nuclease (E.C.3.1.31.1) MutantWith Lys 116 Replaced By Glu (K116e)" 95.97 149 98 99 1e-75 - PDB 1KDC "Staphylococcal Nuclease (E.C.3.1.31.1) MutantWith Lys 116 Replaced By Asn (K116n)" 95.97 149 98 99 1e-75 - PDB 2SNS "Staphylococcal Nuclease (E.C.3.1.33.1) ComplexWith 2(Prime)-Deoxy-3(Prime)-5(Prime)-Diphosphothymidine" 95.97 149 98 99 1e-75 - PDB 1STB "Staphylococcal Nuclease (E.C.3.1.31.1)Insertion Mutant With Leu Inserted At The End Of TheThird Beta-Strand Between Leu 36 And Leu 37 (Ins(L36-L))Complexed With Thymidine 3',5'-Diphosphate And Calcium" 95.33 150 99 99 2e-75 - PDB 1STY "Staphylococcal Nuclease (E.C.3.1.31.1)Insertion Mutant With Glycine Residue Inserted In AnAlpha Helix, Between Arg126 And Lys127 (126g127) ComplexWith Calcium And Inhibitor Thymidine 3',5'-Bisphosphate)" 95.33 150 99 99 2e-75 - PDB 1STA "Staphylococcal Nuclease (E.C.3.1.31.1) DoubleInsertion Mutant With Two Glycine Residues Inserted InThe First Beta Strand Between Pro 11 And Ala 12(Ins(P11-Gg)) Complexed With Calcium And The InhibitorThymidine 3',5'-Diphosphate" 94.70 151 98 98 3e-75 - DBJ BAB94634.1 "staphylococcal nuclease [Staphylococcusaureus subsp. aureus MW2]" 62.72 228 100 100 10e-78 - DBJ BAB41979.1 "staphylococcal nuclease [Staphylococcusaureus subsp. aureus N315]" 62.72 228 99 99 5e-77 - DBJ BAB56977.1 "staphylococcal nuclease [Staphylococcusaureus subsp. aureus Mu50]" 62.72 228 99 99 5e-77 - EMBL CAG39855.1 "thermonuclease precursor[Staphylococcus aureus subsp. aureus MRSA252]" 62.72 228 100 100 10e-78 - EMBL CAG42530.1 "thermonuclease precursor[Staphylococcus aureus subsp. aureus MSSA476]" 62.72 228 100 100 10e-78 - EMBL CAA24594.1 "nuclease [Staphylococcus aureus]" 61.90 231 99 99 9e-77 - GenBank AAC14660.1 "deltaSP-Nuc [Cloning vector pFUN]" 92.26 155 99 99 9e-77 - PIR H89852 "staphylococcal nuclease [imported] -Staphylococcus aureus (strain N315)" 62.72 228 99 99 5e-77 - PIR NCSAF "micrococcal nuclease (EC 3.1.31.1) precursor -Staphylococcus aureus" 61.90 231 99 99 9e-77 - PRF 710414A nuclease 95.97 149 99 99 9e-77 - PRF 1109959A nuclease,staphylococcal 59.09 242 99 99 9e-77 - REF NP_645586.1 "staphylococcal nuclease[Staphylococcus aureus subsp. aureus MW2]" 62.72 228 100 100 10e-78 - REF YP_040271.1 "thermonuclease precursor[Staphylococcus aureus subsp. aureus MRSA252]" 62.72 228 100 100 10e-78 - REF YP_042882.1 "thermonuclease precursor[Staphylococcus aureus subsp. aureus MSSA476]" 62.72 228 100 100 10e-78 - REF NP_371339.1 "staphylococcal nuclease[Staphylococcus aureus subsp. aureus Mu50]" 62.72 228 99 99 5e-77 - REF NP_374001.1 "staphylococcal nuclease[Staphylococcus aureus subsp. aureus N315]" 62.72 228 99 99 5e-77 - SWISS-PROT P00644 "NUC_STAAU Thermonuclease precursor (TNase)(Micrococcal nuclease) (Staphylococcal nuclease)" 61.90 231 99 99 9e-77 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Genus - _Species - - ? ? ? ? ? - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - - $micrococcal_nuclease 'not available' - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - ? ? ? ? - - stop_ - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_condition_set_one - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 5.5 . na - temperature 318 . K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chem_shift_reference_par_set_one - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Chem_shift_units - _Chem_shift_value - - 'liquid NH3' N ppm 0 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_assignment_data_set_one - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_one - - stop_ - - _Sample_conditions_label $sample_condition_set_one - _Chem_shift_reference_set_label $chem_shift_reference_par_set_one - _Mol_system_component_name 'micrococcal nuclease' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 8 HIS ND1 N 180.70 . 1 - 2 8 HIS NE2 N 175.20 . 1 - 3 8 HIS N N 118.12 . 1 - 4 9 LYS N N 123.92 . 1 - 5 10 GLU N N 122.92 . 1 - 6 12 ALA N N 120.02 . 1 - 7 13 THR N N 109.42 . 1 - 8 14 LEU N N 125.42 . 1 - 9 15 ILE N N 125.02 . 1 - 10 16 LYS N N 114.32 . 1 - 11 17 ALA N N 129.42 . 1 - 12 18 ILE N N 118.72 . 1 - 13 19 ASP N N 124.12 . 1 - 14 20 GLY N N 103.82 . 1 - 15 21 ASP N N 110.72 . 1 - 16 22 THR N N 115.22 . 1 - 17 23 VAL N N 119.62 . 1 - 19 25 LEU N N 127.12 . 1 - 20 26 MET N N 122.12 . 1 - 21 27 TYR N N 129.72 . 1 - 22 28 LYS N N 127.42 . 1 - 24 30 GLN N N 119.32 . 1 - 25 32 MET N N 125.82 . 1 - 26 33 THR N N 123.72 . 1 - 29 37 LEU N N 126.12 . 1 - 31 39 VAL N N 108.52 . 1 - 33 43 GLU N N 121.82 . 1 - 34 44 THR N N 113.72 . 1 - 35 46 HIS NE2 N 173.30 . 1 - 38 51 VAL N N 118.52 . 1 - 39 55 GLY N N 109.22 . 1 - 40 58 ALA N N 124.42 . 1 - 41 59 SER N N 111.72 . 1 - 42 60 ALA N N 122.92 . 1 - 43 61 PHE N N 121.62 . 1 - 44 62 THR N N 120.02 . 1 - 45 63 LYS N N 119.82 . 1 - 46 64 LYS N N 117.32 . 1 - 47 65 MET N N 116.22 . 1 - 48 66 VAL N N 107.82 . 1 - 49 67 GLU N N 120.82 . 1 - 50 68 ASN N N 113.52 . 1 - 51 69 ALA N N 121.32 . 1 - 52 70 LYS N N 125.42 . 1 - 53 71 LYS N N 121.32 . 1 - 54 72 ILE N N 128.92 . 1 - 55 73 GLU N N 123.22 . 1 - 56 74 VAL N N 117.72 . 1 - 57 75 GLU N N 127.02 . 1 - 58 76 PHE N N 126.72 . 1 - 59 77 ASP N N 123.42 . 1 - 60 78 LYS N N 119.02 . 1 - 61 79 GLY N N 110.82 . 1 - 62 80 GLN N N 124.82 . 1 - 63 81 ARG N N 121.62 . 1 - 64 82 THR N N 106.82 . 1 - 65 83 ASP N N 120.92 . 1 - 66 84 LYS N N 116.82 . 1 - 67 85 TYR N N 118.82 . 1 - 68 86 GLY N N 108.32 . 1 - 69 87 ARG N N 121.32 . 1 - 70 88 GLY N N 108.42 . 1 - 71 89 LEU N N 125.62 . 1 - 72 90 ALA N N 120.42 . 1 - 73 91 TYR N N 122.42 . 1 - 74 92 ILE N N 122.62 . 1 - 75 93 TYR N N 126.32 . 1 - 76 94 ALA N N 125.92 . 1 - 77 95 ASP N N 127.32 . 1 - 78 96 GLY N N 103.02 . 1 - 79 97 LYS N N 121.52 . 1 - 80 98 MET N N 126.82 . 1 - 81 99 VAL N N 135.82 . 1 - 82 100 ASN N N 108.42 . 1 - 83 101 GLU N N 112.62 . 1 - 84 102 ALA N N 122.72 . 1 - 85 103 LEU N N 116.02 . 1 - 86 104 VAL N N 116.42 . 1 - 87 105 ARG N N 123.02 . 1 - 88 106 GLN N N 112.22 . 1 - 89 107 GLY N N 106.92 . 1 - 90 108 LEU N N 115.22 . 1 - 91 109 ALA N N 113.52 . 1 - 93 111 VAL N N 122.52 . 1 - 94 112 ALA N N 131.62 . 1 - 95 113 TYR N N 115.62 . 1 - 96 114 VAL N N 122.92 . 1 - 97 115 TYR N N 127.42 . 1 - 98 116 LYS N N 125.32 . 1 - 99 118 ASN N N 127.62 . 1 - 100 119 ASN N N 117.72 . 1 - 101 120 THR N N 123.72 . 1 - 102 121 HIS NE2 N 171.50 . 1 - 103 121 HIS N N 112.02 . 1 - 104 122 GLU N N 120.32 . 1 - 105 123 GLN N N 117.52 . 1 - 106 124 LEU N N 121.22 . 1 - 107 125 LEU N N 119.02 . 1 - 108 126 ARG N N 118.92 . 1 - 109 127 LYS N N 122.32 . 1 - 110 128 SER N N 117.92 . 1 - 111 129 GLU N N 124.82 . 1 - 112 130 ALA N N 119.72 . 1 - 113 131 GLN N N 118.22 . 1 - 114 132 ALA N N 123.02 . 1 - 116 134 LYS N N 122.22 . 1 - 117 135 GLU N N 116.42 . 1 - 118 136 LYS N N 116.72 . 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr193.str.corr b/train_model/shifts/bmr193.str.corr deleted file mode 100644 index 344c587..0000000 --- a/train_model/shifts/bmr193.str.corr +++ /dev/null @@ -1,588 +0,0 @@ -data_193 - -#Corrected using PDB structure: 1EDN_ -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 5 S HA 4.55 3.46 -# 6 L HA 4.40 3.44 -# 7 M HA 4.52 2.89 -# 10 E HA 4.41 5.26 -# 13 Y HA 4.50 5.29 -# 18 D HA 4.81 3.58 -# 19 I HA 4.42 3.68 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -# 14 F H 8.08 5.80 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#0.18 N/A N/A N/A N/A 0.15 -# -#bmr193.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr193.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.12 N/A N/A N/A N/A +/-0.19 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.105 N/A N/A N/A N/A 0.523 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.210 N/A N/A N/A N/A 0.423 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Solution conformation of endothelin determined by nuclear magnetic resonance and - distance geometry. -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Endo Satoshi . . - 2 Inooka Hiroshi . . - 3 Ishibashi Yoshihiro . . - 4 Kitada Chieko . . - 5 Mizuta Eiji . . - 6 Fujino Masahiko . . - - stop_ - - _BMRB_accession_number 193 - _BMRB_flat_file_name bmr193.str - _Entry_type revision - _Submission_date 1995-07-31 - _Accession_date 1996-04-13 - _Entry_origination BMRB - _NMR_STAR_version 2.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 125 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' - 1996-04-13 revision BMRB 'Link to the Protein Data Bank added' - 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' - 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full -; - Endo, Satoshi, Inooka, Hiroshi, Ishibashi, Yoshihiro, Kitada, Chieko, - Mizuta, Eiji, Fujino, Masahiko, - "Solution conformation of endothelin determined by nuclear magnetic - resonance and distance geometry.," - FEBS Lett. 257 (1), 149-154 (1989). -; - _Citation_title -; -Solution conformation of endothelin determined by nuclear magnetic resonance and - distance geometry. -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Endo Satoshi . . - 2 Inooka Hiroshi . . - 3 Ishibashi Yoshihiro . . - 4 Kitada Chieko . . - 5 Mizuta Eiji . . - 6 Fujino Masahiko . . - - stop_ - - _Journal_abbreviation 'FEBS Lett.' - _Journal_volume 257 - _Journal_issue 1 - _Page_first 149 - _Page_last 154 - _Year 1989 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_endothelin - _Saveframe_category molecular_system - - _Mol_system_name endothelin - _Abbreviation_common ? - - loop_ - _Mol_system_component_name - _Mol_label - - endothelin $endothelin - - stop_ - - _System_physical_state ? - _System_oligomer_state ? - _System_paramagnetic ? - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1EDN "Human Endothelin-1" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_endothelin - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common endothelin - _Abbreviation_common ? - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 21 - _Mol_residue_sequence -; -CSCSSLMDKECVYFCHLDII -W -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 CYS 2 SER 3 CYS 4 SER 5 SER - 6 LEU 7 MET 8 ASP 9 LYS 10 GLU - 11 CYS 12 VAL 13 TYR 14 PHE 15 CYS - 16 HIS 17 LEU 18 ASP 19 ILE 20 ILE - 21 TRP - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1EDP "Endothelin 1 (Et 1) (Nmr, Minimized BestStructure)" 123.53 17 100 100 0.001 - PDB 1EDN "Human Endothelin-1" 100.00 21 100 100 1e-06 - PDB 1V6R "A Chain A, Solution Structure OfEndothelin-1 With Its C-Terminal Folding" 100.00 21 100 100 1e-06 - DBJ BAA11109.1 "preproendothelin-1 [Mus musculus]" 11.67 180 100 100 1e-06 - DBJ BAA07830.1 "preproendothelin-1 [Mus musculus]" 10.40 202 100 100 1e-06 - DBJ BAB86360.1 "preproendothelin [Mus musculus]" 10.40 202 100 100 1e-06 - DBJ BAC30702.1 "unnamed protein product [Musmusculus]" 10.40 202 100 100 1e-06 - DBJ BAD02920.1 "preproendothelin-1 [Canis familiaris]" 10.40 202 100 100 1e-06 - EMBL CAA36954.1 "unnamed protein product [Bos taurus]" 10.40 202 100 100 1e-06 - EMBL CAA30296.1 "unnamed protein product [Sus scrofa]" 10.34 203 100 100 1e-06 - EMBL CAA68718.1 "unnamed protein product [Homo sapiens]" 9.91 212 100 100 1e-06 - EMBL CAB10846.1 "dJ451B15.1 (endothelin 1 (ET1)) [Homosapiens]" 9.91 212 100 100 1e-06 - EMBL CAG46701.1 "EDN1 [Homo sapiens]" 9.91 212 100 100 1e-06 - GenBank AAA97608.1 preproendothelin-1 10.40 202 100 100 1e-06 - GenBank AAB22241.1 "preproendothelin-1 [Bos taurus]" 10.40 202 100 100 1e-06 - GenBank AAG49531.1 "preproendothelin-1 [Ovis aries]" 10.40 202 100 100 1e-06 - GenBank AAH29547.1 "Endothelin 1 [Mus musculus]" 10.40 202 100 100 1e-06 - GenBank AAH09720.1 "Endothelin 1 [Homo sapiens]" 9.91 212 100 100 1e-06 - PIR JN0125 "endothelin 1 precursor - rat" 10.40 202 100 100 1e-06 - PIR S10488 "endothelin 1 precursor - bovine" 10.40 202 100 100 1e-06 - PIR S63538 "endothelin 1 precursor - mouse" 10.40 202 100 100 1e-06 - PIR ANPG "endothelin 1 precursor - pig" 10.34 203 100 100 1e-06 - PIR ANHU1 "endothelin 1 precursor [validated] - human" 9.91 212 100 100 1e-06 - PRF 1904245A "endothelin 1" 10.40 202 100 100 1e-06 - PRF 2206384A "prepro-endothelin 1" 10.40 202 100 100 1e-06 - PRF 1405327A endothelin 10.34 203 100 100 1e-06 - REF NP_034234.1 "endothelin 1 [Mus musculus]" 10.40 202 100 100 1e-06 - REF NP_036680.1 "endothelin 1 [Rattus norvegicus]" 10.40 202 100 100 1e-06 - REF NP_851353.1 "endothelin 1 [Bos taurus]" 10.40 202 100 100 1e-06 - REF NP_999047.1 "endothelin [Sus scrofa]" 10.34 203 100 100 1e-06 - REF NP_001946.2 "endothelin 1 [Homo sapiens]" 9.91 212 100 100 1e-06 - SWISS-PROT P13206 "ET1_CANFA Endothelin-1 precursor (ET-1)" 37.50 56 100 100 1e-06 - SWISS-PROT P97740 "ET1_CAVPO Endothelin-1 precursor (ET-1)" 14.09 149 100 100 1e-06 - SWISS-PROT P17322 "ET1_BOVIN Endothelin-1 precursor (ET-1)" 10.40 202 100 100 1e-06 - SWISS-PROT P22387 "ET1_MOUSE Endothelin-1 precursor (ET-1)" 10.40 202 100 100 1e-06 - SWISS-PROT P09558 "ET1_PIG Endothelin-1 precursor (ET-1)" 10.34 203 100 100 1e-06 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Genus - _Species - _Strain - - $endothelin human ? Homo sapiens generic - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - - $endothelin 'not available' - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - ? ? ? ? - - stop_ - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_condition_set_one - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 3.9 . na - temperature 313 . K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chem_shift_reference_par_set_one - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Chem_shift_units - _Chem_shift_value - - DSS H ppm 0 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_assignment_data_set_one - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_one - - stop_ - - _Sample_conditions_label $sample_condition_set_one - _Chem_shift_reference_set_label $chem_shift_reference_par_set_one - _Mol_system_component_name 'endothelin' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 CYS HA H 4.18 . 1 - 2 1 CYS HB2 H 3.02 . 2 - 3 1 CYS HB3 H 3.13 . 2 - 4 2 SER H H 8.74 . 1 - 5 2 SER HA H 4.53 . 1 - 6 2 SER HB2 H 3.63 . 1 - 7 2 SER HB3 H 3.63 . 1 - 8 3 CYS H H 8.17 . 1 - 9 3 CYS HA H 4.76 . 1 - 10 3 CYS HB2 H 2.85 . 2 - 11 3 CYS HB3 H 3.17 . 2 - 12 4 SER H H 8.38 . 1 - 13 4 SER HA H 4.43 . 1 - 14 4 SER HB2 H 3.59 . 2 - 15 4 SER HB3 H 3.71 . 2 - 16 5 SER H H 8.06 . 1 - 17 5 SER HA H 4.37 . 1 - 18 5 SER HB2 H 3.71 . 2 - 19 5 SER HB3 H 3.56 . 2 - 20 6 LEU H H 8.02 . 1 - 21 6 LEU HA H 4.22 . 1 - 22 6 LEU HB2 H 1.50 . 1 - 23 6 LEU HB3 H 1.50 . 1 - 24 6 LEU HG H 1.62 . 1 - 25 6 LEU HD1 H 0.84 . 2 - 26 6 LEU HD2 H 0.89 . 2 - 27 7 MET H H 7.67 . 1 - 28 7 MET HA H 4.34 . 1 - 29 7 MET HB2 H 1.85 . 2 - 30 7 MET HB3 H 2.02 . 2 - 31 7 MET HG2 H 2.40 . 2 - 32 7 MET HG3 H 2.52 . 2 - 33 7 MET HE H 2.04 . 1 - 34 8 ASP H H 7.82 . 1 - 35 8 ASP HA H 4.54 . 1 - 36 8 ASP HB2 H 2.71 . 2 - 37 8 ASP HB3 H 2.94 . 2 - 38 9 LYS H H 8.33 . 1 - 39 9 LYS HA H 3.97 . 1 - 40 9 LYS HB2 H 1.71 . 1 - 41 9 LYS HB3 H 1.71 . 1 - 42 9 LYS HG2 H 1.39 . 1 - 43 9 LYS HG3 H 1.39 . 1 - 44 9 LYS HD2 H 1.57 . 1 - 45 9 LYS HD3 H 1.57 . 1 - 46 9 LYS HE2 H 2.70 . 1 - 47 9 LYS HE3 H 2.70 . 1 - 48 9 LYS HZ H 7.70 . 1 - 49 10 GLU H H 7.87 . 1 - 50 10 GLU HA H 4.23 . 1 - 51 10 GLU HB2 H 1.91 . 2 - 52 10 GLU HB3 H 2.04 . 2 - 53 10 GLU HG2 H 2.32 . 2 - 54 10 GLU HG3 H 2.38 . 2 - 55 11 CYS H H 8.07 . 1 - 56 11 CYS HA H 4.44 . 1 - 57 11 CYS HB2 H 2.96 . 2 - 58 11 CYS HB3 H 3.05 . 2 - 59 12 VAL H H 7.79 . 1 - 60 12 VAL HA H 3.88 . 1 - 61 12 VAL HB H 1.96 . 1 - 62 12 VAL HG1 H 0.75 . 2 - 63 12 VAL HG2 H 0.80 . 2 - 64 13 TYR H H 7.68 . 1 - 65 13 TYR HA H 4.32 . 1 - 66 13 TYR HB2 H 2.70 . 2 - 67 13 TYR HB3 H 2.81 . 2 - 68 13 TYR HD1 H 6.88 . 1 - 69 13 TYR HD2 H 6.88 . 1 - 70 13 TYR HE1 H 6.58 . 1 - 71 13 TYR HE2 H 6.58 . 1 - 72 14 PHE H H 7.93 . 1 - 73 14 PHE HA H 4.45 . 1 - 74 14 PHE HB2 H 2.92 . 2 - 75 14 PHE HB3 H 3.11 . 2 - 76 14 PHE HD1 H 7.29 . 1 - 77 14 PHE HD2 H 7.29 . 1 - 78 14 PHE HE1 H 7.20 . 1 - 79 14 PHE HE2 H 7.20 . 1 - 80 14 PHE HZ H 7.29 . 1 - 81 15 CYS H H 8.23 . 1 - 82 15 CYS HA H 4.57 . 1 - 83 15 CYS HB2 H 2.99 . 2 - 84 15 CYS HB3 H 3.14 . 2 - 85 16 HIS H H 7.83 . 1 - 86 16 HIS HA H 4.54 . 1 - 87 16 HIS HB2 H 3.01 . 2 - 88 16 HIS HB3 H 3.11 . 2 - 89 16 HIS HD2 H 7.16 . 1 - 90 16 HIS HE1 H 7.93 . 1 - 91 17 LEU H H 7.90 . 1 - 92 17 LEU HA H 4.28 . 1 - 93 17 LEU HB2 H 1.49 . 1 - 94 17 LEU HB3 H 1.49 . 1 - 95 17 LEU HG H 1.61 . 1 - 96 17 LEU HD1 H 0.85 . 2 - 97 17 LEU HD2 H 0.82 . 2 - 98 18 ASP H H 8.52 . 1 - 99 18 ASP HA H 4.63 . 1 - 100 18 ASP HB2 H 2.50 . 2 - 101 18 ASP HB3 H 2.76 . 2 - 102 19 ILE H H 7.45 . 1 - 103 19 ILE HA H 4.24 . 1 - 104 19 ILE HB H 1.71 . 1 - 105 19 ILE HG12 H 1.01 . 2 - 106 19 ILE HG13 H 1.39 . 2 - 107 19 ILE HG2 H 0.76 . 1 - 108 19 ILE HD1 H 0.76 . 1 - 109 20 ILE H H 7.77 . 1 - 110 20 ILE HA H 4.24 . 1 - 111 20 ILE HB H 1.74 . 1 - 112 20 ILE HG12 H 1.06 . 2 - 113 20 ILE HG13 H 1.42 . 2 - 114 20 ILE HG2 H 0.81 . 1 - 115 20 ILE HD1 H 0.80 . 1 - 116 21 TRP H H 8.05 . 1 - 117 21 TRP HA H 4.52 . 1 - 118 21 TRP HB2 H 3.05 . 2 - 119 21 TRP HB3 H 3.15 . 2 - 120 21 TRP HD1 H 7.14 . 1 - 121 21 TRP HE1 H 10.76 . 1 - 122 21 TRP HE3 H 7.53 . 1 - 123 21 TRP HZ2 H 7.34 . 1 - 124 21 TRP HZ3 H 6.99 . 1 - 125 21 TRP HH2 H 7.07 . 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr2039.str.corr b/train_model/shifts/bmr2039.str.corr deleted file mode 100644 index 8bfdbcb..0000000 --- a/train_model/shifts/bmr2039.str.corr +++ /dev/null @@ -1,914 +0,0 @@ -data_2039 - -#Corrected using PDB structure: 1AE3_ -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.08 N/A N/A N/A N/A -0.19 -# -#bmr2039.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr2039.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 N/A N/A N/A N/A +/-0.08 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.904 N/A N/A N/A N/A 0.671 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.120 N/A N/A N/A N/A 0.357 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Sequence-specific 1H-NMR assignment and secondary structure of the Tyr41->His -mutant of the single-stranded DNA binding protein, gene V protein, encoded by -the filamentous bacteriophage M13 -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Folkers P. J.M. . - 2 'van Duynhoven' John P.M. . - 3 Jonker Aafke J. . - 4 Harmsen B. J.M. . - 5 Konings R. N.H. . - 6 Hilbers C. W. . - - stop_ - - _BMRB_accession_number 2039 - _BMRB_flat_file_name bmr2039.str - _Entry_type revision - _Submission_date 1995-07-31 - _Accession_date 1996-04-13 - _Entry_origination BMRB - _NMR_STAR_version 2.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 453 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' - 1996-04-13 revision BMRB 'Link to the Protein Data Bank added' - 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' - 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full -; - Folkers, P.J.M., van Duynhoven, John P.M., Jonker, Aafke J., - Harmsen, B.J.M., Konings, R.N.H., Hilbers, C. W., - "Sequence-specific 1H-NMR assignment and secondary structure of the - Tyr41->His mutant of the single-stranded DNA binding protein, gene V - protein, encoded by the filamentous bacteriophage M13," - Eur. J. Biochem. 202, 349-360 (1991). -; - _Citation_title -; -Sequence-specific 1H-NMR assignment and secondary structure of the Tyr41->His -mutant of the single-stranded DNA binding protein, gene V protein, encoded by -the filamentous bacteriophage M13 -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Folkers P. J.M. . - 2 'van Duynhoven' John P.M. . - 3 Jonker Aafke J. . - 4 Harmsen B. J.M. . - 5 Konings R. N.H. . - 6 Hilbers C. W. . - - stop_ - - _Journal_abbreviation 'Eur. J. Biochem.' - _Journal_volume 202 - _Page_first 349 - _Page_last 360 - _Year 1991 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_gene_V_protein - _Saveframe_category molecular_system - - _Mol_system_name 'gene V protein' - _Abbreviation_common ? - - loop_ - _Mol_system_component_name - _Mol_label - - 'gene V protein' $gene_V_protein - - stop_ - - _System_physical_state ? - _System_oligomer_state ? - _System_paramagnetic ? - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1YHA "A Chain A, Gene V Protein Mutant With Tyr 41 Replaced By His (Y41h)" . - PDB 2GVA "A Chain A, Mol_id: 1; Molecule: Gene V Protein; Chain: A, B; Mutation: Y41h" . - PDB 2GVB "A Chain A, Mol_id: 1; Molecule: Gene V Protein; Chain: A, B; Mutation: Y41h" . - PDB 1VQB "Gene V Protein (Single-Stranded Dna Binding Protein)" . - PDB 2GN5 "Gene 5 DNA Binding Protein" . - PDB 1GVP "Gene V Protein (Single-Stranded Dna Binding Protein)" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_gene_V_protein - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common 'gene V protein' - _Name_variant H41Y - _Abbreviation_common ? - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 87 - _Mol_residue_sequence -; -MIKVEIKPSQAQFTTRSGVS -RQGKPYSLNEQLCYVDLGNE -HPVLVKITLDEGQPAYAPGL -YTVHLSSFKVGQFGSLMIDR -LRLVPAK -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 ILE 3 LYS 4 VAL 5 GLU - 6 ILE 7 LYS 8 PRO 9 SER 10 GLN - 11 ALA 12 GLN 13 PHE 14 THR 15 THR - 16 ARG 17 SER 18 GLY 19 VAL 20 SER - 21 ARG 22 GLN 23 GLY 24 LYS 25 PRO - 26 TYR 27 SER 28 LEU 29 ASN 30 GLU - 31 GLN 32 LEU 33 CYS 34 TYR 35 VAL - 36 ASP 37 LEU 38 GLY 39 ASN 40 GLU - 41 HIS 42 PRO 43 VAL 44 LEU 45 VAL - 46 LYS 47 ILE 48 THR 49 LEU 50 ASP - 51 GLU 52 GLY 53 GLN 54 PRO 55 ALA - 56 TYR 57 ALA 58 PRO 59 GLY 60 LEU - 61 TYR 62 THR 63 VAL 64 HIS 65 LEU - 66 SER 67 SER 68 PHE 69 LYS 70 VAL - 71 GLY 72 GLN 73 PHE 74 GLY 75 SER - 76 LEU 77 MET 78 ILE 79 ASP 80 ARG - 81 LEU 82 ARG 83 LEU 84 VAL 85 PRO - 86 ALA 87 LYS - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1AE3 "Mutant R82c Of Gene V Protein(Single-Stranded Dna Binding Protein)" 101.16 86 98 99 10e-42 - PDB 1YHA "A Chain A, Gene V Protein Mutant With Tyr 41Replaced By His (Y41h)" 100.00 87 100 100 8e-44 - PDB 2GVA "A Chain A, Mol_id: 1; Molecule: Gene VProtein; Chain: A, B; Mutation: Y41h" 100.00 87 100 100 8e-44 - PDB 2GVB "A Chain A, Mol_id: 1; Molecule: Gene VProtein; Chain: A, B; Mutation: Y41h" 100.00 87 100 100 8e-44 - PDB 1GVP "Gene V Protein (Single-Stranded Dna BindingProtein)" 100.00 87 99 100 4e-43 - PDB 1VQB "Gene V Protein (Single-Stranded Dna BindingProtein)" 100.00 87 99 100 4e-43 - PDB 1YHB "Gene V Protein Mutant With Tyr 41 ReplacedBy Phe (Y41f)" 100.00 87 99 99 8e-43 - PDB 2GN5 "Gene 5 DNA Binding Protein" 100.00 87 99 100 4e-43 - PDB 1AE2 "Mutant L32r Of Gene V Protein(Single-Stranded Dna Binding Protein)" 100.00 87 98 99 2e-42 - PDB 1GKH "Mutant K69h Of Gene V Protein(Single-Stranded Dna Binding Protein)" 100.00 87 98 99 2e-42 - PDB 1VQG "Gene V Protein Mutant With Ile 47 ReplacedBy Leu 47 (I47l)" 100.00 87 98 100 6e-43 - PDB 1VQH "Gene V Protein Mutant With Ile 47 ReplacedBy Met 47 (I47m)" 100.00 87 98 100 8e-43 - PDB 1VQI "Gene V Protein Mutant With Ile 47 ReplacedBy Val 47 (I47v)" 100.00 87 98 100 5e-43 - PDB 1VQJ "Gene V Protein Mutant With Val 35 ReplacedBy Ile 35 (V35i)" 100.00 87 98 100 5e-43 - EMBL CAA23858.1 "unnamed protein product [Enterobacteriaphage M13]" 100.00 87 99 100 4e-43 - EMBL CAA23868.1 "unnamed protein product [Enterobacteriaphage f1]" 100.00 87 99 100 4e-43 - GenBank AAA32211.1 "protein V" 100.00 87 99 100 4e-43 - GenBank AAA32305.1 "V [Enterobacteria phage fd]" 100.00 87 99 100 4e-43 - GenBank AAF75603.1 "cytosolic single-stranded DNA bindingprotein pV [Filamentous phage cloning vector fd-tet]" 100.00 87 99 100 4e-43 - GenBank AAM73885.1 "cytosolic single-stranded DNA bindingprotein pV [Filamentous phage display vector f8-5]" 100.00 87 99 100 4e-43 - GenBank AAM73897.1 "cytosolic single-stranded DNA bindingprotein pV [Filamentous phage display vector c8-4]" 100.00 87 99 100 4e-43 - PIR DDBPF1 "helix-destabilizing protein [validated] -phage f1" 100.00 87 99 100 4e-43 - PIR DDBPFD "helix-destabilizing protein [validated] -phage fd" 100.00 87 99 100 4e-43 - PIR DDBPM3 "helix-destabilizing protein [validated] -phage M13" 100.00 87 99 100 4e-43 - PRF 0812197G DNA,phage 100.00 87 99 100 4e-43 - REF NP_510887.1 "gene V helix destabilising protein(DNA synthesis). [Enterobacteria phage M13]" 100.00 87 99 100 4e-43 - SWISS-PROT P03669 "VHED_BPFD Helix-destabilizing protein(Single-stranded DNA binding protein) (GPV)" 100.00 87 99 100 4e-43 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Genus - _Species - - ? ? ? ? ? - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - - $gene_V_protein 'not available' - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - ? ? ? ? - - stop_ - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_condition_set_one - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 5.2 . na - temperature 298 . K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chem_shift_reference_par_set_one - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Chem_shift_units - _Chem_shift_value - - DSS H ppm 0 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_assignment_data_set_one - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_one - - stop_ - - _Sample_conditions_label $sample_condition_set_one - _Chem_shift_reference_set_label $chem_shift_reference_par_set_one - _Mol_system_component_name 'gene V protein' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 MET HA H 4.03 . 1 - 2 2 ILE H H 8.96 . 1 - 3 2 ILE HA H 4.15 . 1 - 4 2 ILE HB H 1.52 . 1 - 5 2 ILE HG12 H 0.67 . 2 - 6 2 ILE HG13 H 1.47 . 2 - 7 2 ILE HG2 H 0.62 . 1 - 8 2 ILE HD1 H 0.23 . 1 - 9 3 LYS H H 8.85 . 1 - 10 3 LYS HA H 4.71 . 1 - 11 3 LYS HB2 H 1.92 . 1 - 12 3 LYS HB3 H 1.92 . 1 - 13 3 LYS HG2 H 1.43 . 2 - 14 3 LYS HG3 H 2.06 . 2 - 15 3 LYS HE2 H 3.02 . 1 - 16 3 LYS HE3 H 3.02 . 1 - 17 4 VAL H H 8.62 . 1 - 18 4 VAL HA H 4.97 . 1 - 19 4 VAL HB H 1.60 . 1 - 20 4 VAL HG1 H 0.72 . 1 - 21 4 VAL HG2 H 0.72 . 1 - 22 5 GLU H H 9.62 . 1 - 23 5 GLU HA H 5.37 . 1 - 24 5 GLU HB2 H 1.90 . 2 - 25 5 GLU HB3 H 2.12 . 2 - 26 5 GLU HG2 H 1.94 . 2 - 27 5 GLU HG3 H 2.33 . 2 - 28 6 ILE H H 8.96 . 1 - 29 6 ILE HA H 4.82 . 1 - 30 6 ILE HB H 2.08 . 1 - 31 6 ILE HG12 H 1.08 . 2 - 32 6 ILE HG13 H 1.30 . 2 - 33 6 ILE HG2 H 0.87 . 1 - 34 6 ILE HD1 H 0.38 . 1 - 35 7 LYS H H 9.80 . 1 - 36 7 LYS HA H 4.80 . 1 - 37 7 LYS HB2 H 1.70 . 1 - 38 7 LYS HB3 H 1.70 . 1 - 39 8 PRO HA H 4.26 . 1 - 40 8 PRO HB2 H 2.09 . 2 - 41 8 PRO HB3 H 2.53 . 2 - 42 8 PRO HD2 H 4.12 . 2 - 43 8 PRO HD3 H 3.91 . 2 - 44 9 SER H H 7.91 . 1 - 45 9 SER HA H 4.42 . 1 - 46 9 SER HB2 H 3.95 . 2 - 47 9 SER HB3 H 4.13 . 2 - 48 10 GLN H H 8.25 . 1 - 49 10 GLN HA H 4.64 . 1 - 50 10 GLN HB2 H 2.43 . 1 - 51 10 GLN HB3 H 2.43 . 1 - 52 11 ALA H H 7.30 . 1 - 53 11 ALA HA H 4.08 . 1 - 54 11 ALA HB H 1.54 . 1 - 55 12 GLN H H 8.19 . 1 - 56 12 GLN HA H 4.52 . 1 - 57 12 GLN HB2 H 2.10 . 1 - 58 12 GLN HB3 H 2.10 . 1 - 59 13 PHE H H 7.83 . 1 - 60 13 PHE HA H 5.39 . 1 - 61 13 PHE HB2 H 2.70 . 2 - 62 13 PHE HB3 H 3.25 . 2 - 63 13 PHE HD1 H 6.92 . 1 - 64 13 PHE HD2 H 6.92 . 1 - 65 13 PHE HE1 H 7.27 . 1 - 66 13 PHE HE2 H 7.27 . 1 - 67 13 PHE HZ H 7.25 . 1 - 68 14 THR H H 9.21 . 1 - 69 14 THR HA H 4.74 . 1 - 70 14 THR HB H 4.23 . 1 - 71 14 THR HG2 H 1.28 . 1 - 72 15 THR H H 8.86 . 1 - 73 15 THR HA H 5.33 . 1 - 74 15 THR HB H 3.93 . 1 - 75 15 THR HG2 H 1.24 . 1 - 76 16 ARG H H 9.35 . 1 - 77 16 ARG HA H 4.76 . 1 - 78 16 ARG HB2 H 1.80 . 2 - 79 16 ARG HB3 H 1.87 . 2 - 80 16 ARG HG2 H 1.60 . 1 - 81 16 ARG HG3 H 1.60 . 1 - 82 17 SER H H 8.57 . 1 - 83 17 SER HA H 5.01 . 1 - 84 17 SER HB2 H 3.82 . 1 - 85 17 SER HB3 H 3.82 . 1 - 86 18 GLY H H 7.67 . 1 - 87 18 GLY HA2 H 3.54 . 2 - 88 18 GLY HA3 H 4.07 . 2 - 89 19 VAL H H 8.40 . 1 - 90 19 VAL HA H 4.57 . 1 - 91 19 VAL HB H 1.89 . 1 - 92 19 VAL HG1 H 0.87 . 2 - 93 19 VAL HG2 H 0.91 . 2 - 94 20 SER H H 9.15 . 1 - 95 20 SER HA H 4.71 . 1 - 96 20 SER HB2 H 4.08 . 2 - 97 20 SER HB3 H 4.37 . 2 - 98 21 ARG H H 9.12 . 1 - 99 21 ARG HA H 4.27 . 1 - 100 21 ARG HB2 H 1.93 . 1 - 101 21 ARG HB3 H 1.93 . 1 - 102 21 ARG HG2 H 1.77 . 1 - 103 21 ARG HG3 H 1.77 . 1 - 104 21 ARG HD2 H 3.27 . 1 - 105 21 ARG HD3 H 3.27 . 1 - 106 21 ARG HE H 7.26 . 1 - 107 22 GLN H H 7.94 . 1 - 108 22 GLN HA H 4.42 . 1 - 109 22 GLN HB2 H 1.94 . 2 - 110 22 GLN HB3 H 2.32 . 2 - 111 22 GLN HG2 H 2.38 . 2 - 112 22 GLN HG3 H 2.50 . 2 - 113 23 GLY H H 8.19 . 1 - 114 23 GLY HA2 H 3.64 . 2 - 115 23 GLY HA3 H 4.21 . 2 - 116 24 LYS H H 7.67 . 1 - 117 24 LYS HA H 4.92 . 1 - 118 24 LYS HB2 H 1.93 . 2 - 119 24 LYS HB3 H 1.78 . 2 - 120 24 LYS HG2 H 1.49 . 2 - 121 24 LYS HG3 H 1.42 . 2 - 122 24 LYS HD2 H 1.77 . 1 - 123 24 LYS HD3 H 1.77 . 1 - 124 24 LYS HE2 H 3.02 . 1 - 125 24 LYS HE3 H 3.02 . 1 - 126 25 PRO HA H 5.02 . 1 - 127 25 PRO HB2 H 1.95 . 2 - 128 25 PRO HB3 H 2.34 . 2 - 129 25 PRO HG2 H 2.04 . 2 - 130 25 PRO HG3 H 2.15 . 2 - 131 25 PRO HD2 H 4.09 . 2 - 132 25 PRO HD3 H 3.77 . 2 - 133 26 TYR H H 8.38 . 1 - 134 26 TYR HA H 4.94 . 1 - 135 26 TYR HB2 H 2.98 . 2 - 136 26 TYR HB3 H 3.03 . 2 - 137 26 TYR HD1 H 6.89 . 1 - 138 26 TYR HD2 H 6.89 . 1 - 139 26 TYR HE1 H 6.48 . 1 - 140 26 TYR HE2 H 6.48 . 1 - 141 27 SER H H 8.39 . 1 - 142 27 SER HA H 4.95 . 1 - 143 27 SER HB2 H 3.64 . 2 - 144 27 SER HB3 H 3.70 . 2 - 145 28 LEU H H 8.93 . 1 - 146 28 LEU HA H 4.66 . 1 - 147 28 LEU HB2 H 1.60 . 1 - 148 28 LEU HB3 H 1.60 . 1 - 149 28 LEU HG H 1.60 . 1 - 150 28 LEU HD1 H 0.90 . 2 - 151 28 LEU HD2 H 0.85 . 2 - 152 29 ASN H H 9.06 . 1 - 153 29 ASN HA H 5.46 . 1 - 154 29 ASN HB2 H 1.64 . 2 - 155 29 ASN HB3 H 2.48 . 2 - 156 30 GLU H H 8.93 . 1 - 157 30 GLU HA H 5.54 . 1 - 158 30 GLU HB2 H 1.80 . 2 - 159 30 GLU HB3 H 1.99 . 2 - 160 30 GLU HG2 H 2.09 . 2 - 161 30 GLU HG3 H 2.19 . 2 - 162 31 GLN H H 9.31 . 1 - 163 31 GLN HA H 4.90 . 1 - 164 31 GLN HB2 H 2.04 . 1 - 165 31 GLN HB3 H 2.04 . 1 - 166 31 GLN HG2 H 2.80 . 1 - 167 31 GLN HG3 H 2.80 . 1 - 168 32 LEU H H 8.73 . 1 - 169 32 LEU HA H 5.17 . 1 - 170 32 LEU HB2 H 1.76 . 1 - 171 32 LEU HB3 H 1.76 . 1 - 172 33 CYS H H 8.37 . 1 - 173 33 CYS HA H 5.09 . 1 - 174 33 CYS HB2 H 2.34 . 2 - 175 33 CYS HB3 H 2.84 . 2 - 176 34 TYR H H 9.07 . 1 - 177 34 TYR HA H 5.43 . 1 - 178 34 TYR HB2 H 2.81 . 2 - 179 34 TYR HB3 H 2.96 . 2 - 180 34 TYR HD1 H 6.95 . 1 - 181 34 TYR HD2 H 6.95 . 1 - 182 34 TYR HE1 H 6.75 . 1 - 183 34 TYR HE2 H 6.75 . 1 - 184 35 VAL H H 9.64 . 1 - 185 35 VAL HA H 4.73 . 1 - 186 35 VAL HB H 1.87 . 1 - 187 35 VAL HG1 H 0.74 . 2 - 188 35 VAL HG2 H 0.89 . 2 - 189 36 ASP H H 8.50 . 1 - 190 36 ASP HA H 4.81 . 1 - 191 36 ASP HB2 H 2.63 . 2 - 192 36 ASP HB3 H 3.19 . 2 - 193 37 LEU H H 8.47 . 1 - 194 37 LEU HA H 4.68 . 1 - 195 38 GLY H H 8.80 . 1 - 196 38 GLY HA2 H 3.82 . 2 - 197 38 GLY HA3 H 4.17 . 2 - 198 39 ASN H H 8.06 . 1 - 199 39 ASN HA H 5.00 . 1 - 200 39 ASN HB2 H 2.92 . 2 - 201 39 ASN HB3 H 3.14 . 2 - 202 39 ASN HD21 H 7.11 . 2 - 203 39 ASN HD22 H 7.76 . 2 - 204 40 GLU H H 9.00 . 1 - 205 40 GLU HA H 3.96 . 1 - 206 40 GLU HB2 H 1.90 . 2 - 207 40 GLU HB3 H 2.06 . 2 - 208 40 GLU HG2 H 2.22 . 1 - 209 40 GLU HG3 H 2.22 . 1 - 210 41 HIS H H 7.74 . 1 - 211 41 HIS HA H 5.17 . 1 - 212 41 HIS HB2 H 3.05 . 2 - 213 41 HIS HB3 H 3.33 . 2 - 214 41 HIS HD2 H 7.35 . 1 - 215 41 HIS HE1 H 8.59 . 1 - 216 42 PRO HA H 4.93 . 1 - 217 42 PRO HB2 H 1.86 . 2 - 218 42 PRO HB3 H 2.25 . 2 - 219 42 PRO HG2 H 1.88 . 2 - 220 42 PRO HG3 H 1.95 . 2 - 221 42 PRO HD2 H 3.82 . 2 - 222 42 PRO HD3 H 3.70 . 2 - 223 43 VAL H H 9.09 . 1 - 224 43 VAL HA H 4.80 . 1 - 225 43 VAL HB H 2.18 . 1 - 226 43 VAL HG1 H 1.04 . 2 - 227 43 VAL HG2 H 1.10 . 2 - 228 44 LEU H H 8.36 . 1 - 229 44 LEU HA H 4.61 . 1 - 230 44 LEU HB2 H 1.42 . 2 - 231 44 LEU HB3 H 1.68 . 2 - 232 44 LEU HG H 1.42 . 1 - 233 44 LEU HD1 H 0.67 . 2 - 234 44 LEU HD2 H 0.59 . 2 - 235 45 VAL H H 9.03 . 1 - 236 45 VAL HA H 4.49 . 1 - 237 45 VAL HB H 1.91 . 1 - 238 45 VAL HG1 H 0.82 . 1 - 239 45 VAL HG2 H 0.82 . 1 - 240 46 LYS H H 8.15 . 1 - 241 46 LYS HA H 4.91 . 1 - 242 46 LYS HB2 H 1.37 . 2 - 243 46 LYS HB3 H 1.52 . 2 - 244 46 LYS HG2 H 1.17 . 2 - 245 46 LYS HG3 H 1.15 . 2 - 246 46 LYS HD2 H 1.63 . 1 - 247 46 LYS HD3 H 1.63 . 1 - 248 46 LYS HE2 H 2.91 . 1 - 249 46 LYS HE3 H 2.91 . 1 - 250 47 ILE H H 9.84 . 1 - 251 47 ILE HA H 4.33 . 1 - 252 47 ILE HB H 1.98 . 1 - 253 47 ILE HG12 H 0.89 . 2 - 254 47 ILE HG13 H 0.69 . 2 - 255 47 ILE HG2 H 0.97 . 1 - 256 48 THR H H 8.37 . 1 - 257 48 THR HA H 4.73 . 1 - 258 48 THR HB H 4.01 . 1 - 259 48 THR HG2 H 1.27 . 1 - 260 49 LEU H H 8.61 . 1 - 261 49 LEU HA H 4.35 . 1 - 262 49 LEU HB2 H 1.52 . 1 - 263 49 LEU HB3 H 1.52 . 1 - 264 50 ASP H H 8.63 . 1 - 265 50 ASP HA H 4.62 . 1 - 266 50 ASP HB2 H 2.49 . 2 - 267 50 ASP HB3 H 2.74 . 2 - 268 51 GLU H H 8.86 . 1 - 269 51 GLU HA H 4.04 . 1 - 270 51 GLU HB2 H 1.95 . 2 - 271 51 GLU HB3 H 2.02 . 2 - 272 51 GLU HG2 H 2.30 . 1 - 273 51 GLU HG3 H 2.30 . 1 - 274 52 GLY H H 8.96 . 1 - 275 52 GLY HA2 H 3.68 . 2 - 276 52 GLY HA3 H 4.15 . 2 - 277 53 GLN H H 7.70 . 1 - 278 53 GLN HA H 4.65 . 1 - 279 53 GLN HB2 H 2.16 . 1 - 280 53 GLN HB3 H 2.16 . 1 - 281 53 GLN HE21 H 6.35 . 2 - 282 53 GLN HE22 H 7.26 . 2 - 283 54 PRO HA H 4.58 . 1 - 284 54 PRO HB2 H 2.27 . 1 - 285 54 PRO HB3 H 2.27 . 1 - 286 54 PRO HG2 H 1.84 . 2 - 287 54 PRO HG3 H 2.00 . 2 - 288 54 PRO HD2 H 3.88 . 2 - 289 54 PRO HD3 H 3.60 . 2 - 290 55 ALA H H 8.38 . 1 - 291 55 ALA HA H 4.02 . 1 - 292 55 ALA HB H 1.27 . 1 - 293 56 TYR H H 9.85 . 1 - 294 56 TYR HA H 4.22 . 1 - 295 56 TYR HB2 H 2.47 . 2 - 296 56 TYR HB3 H 2.73 . 2 - 297 56 TYR HD1 H 7.15 . 1 - 298 56 TYR HD2 H 7.15 . 1 - 299 56 TYR HE1 H 6.82 . 1 - 300 56 TYR HE2 H 6.82 . 1 - 301 57 ALA H H 8.53 . 1 - 302 57 ALA HA H 4.64 . 1 - 303 57 ALA HB H 1.53 . 1 - 304 58 PRO HD2 H 3.95 . 2 - 305 58 PRO HD3 H 3.73 . 2 - 306 59 GLY H H 9.07 . 1 - 307 59 GLY HA2 H 3.93 . 2 - 308 59 GLY HA3 H 4.40 . 2 - 309 60 LEU H H 8.04 . 1 - 310 60 LEU HA H 5.23 . 1 - 311 60 LEU HB2 H 1.67 . 1 - 312 60 LEU HB3 H 1.67 . 1 - 313 60 LEU HG H 1.57 . 1 - 314 60 LEU HD1 H 0.95 . 2 - 315 60 LEU HD2 H 0.92 . 2 - 316 61 TYR H H 9.59 . 1 - 317 61 TYR HA H 5.20 . 1 - 318 61 TYR HB2 H 2.40 . 2 - 319 61 TYR HB3 H 2.98 . 2 - 320 61 TYR HD1 H 6.60 . 1 - 321 61 TYR HD2 H 6.60 . 1 - 322 61 TYR HE1 H 6.76 . 1 - 323 61 TYR HE2 H 6.76 . 1 - 324 62 THR H H 9.46 . 1 - 325 62 THR HA H 5.31 . 1 - 326 62 THR HB H 4.24 . 1 - 327 62 THR HG2 H 1.19 . 1 - 328 63 VAL H H 7.91 . 1 - 329 63 VAL HA H 4.11 . 1 - 330 63 VAL HB H 2.03 . 1 - 331 63 VAL HG1 H 0.91 . 2 - 332 63 VAL HG2 H 0.71 . 2 - 333 64 HIS H H 9.35 . 1 - 334 64 HIS HA H 4.51 . 1 - 335 64 HIS HB2 H 2.86 . 2 - 336 64 HIS HB3 H 2.92 . 2 - 337 64 HIS HD2 H 7.20 . 1 - 338 64 HIS HE1 H 8.00 . 1 - 339 65 LEU H H 8.49 . 1 - 340 66 SER H H 9.83 . 1 - 341 66 SER HA H 4.70 . 1 - 342 66 SER HB2 H 4.28 . 1 - 343 66 SER HB3 H 4.28 . 1 - 344 67 SER H H 8.49 . 1 - 345 67 SER HA H 4.88 . 1 - 346 67 SER HB2 H 3.03 . 2 - 347 67 SER HB3 H 3.60 . 2 - 348 68 PHE H H 7.68 . 1 - 349 68 PHE HA H 5.31 . 1 - 350 68 PHE HB2 H 3.02 . 2 - 351 68 PHE HB3 H 3.19 . 2 - 352 68 PHE HD1 H 7.39 . 1 - 353 68 PHE HD2 H 7.39 . 1 - 354 68 PHE HE1 H 7.20 . 1 - 355 68 PHE HE2 H 7.20 . 1 - 356 68 PHE HZ H 6.97 . 1 - 357 69 LYS H H 9.02 . 1 - 358 69 LYS HA H 4.73 . 1 - 359 70 VAL H H 8.66 . 1 - 360 70 VAL HA H 4.40 . 1 - 361 70 VAL HB H 2.00 . 1 - 362 70 VAL HG1 H 1.08 . 2 - 363 70 VAL HG2 H 0.92 . 2 - 364 71 GLY H H 9.06 . 1 - 365 71 GLY HA2 H 4.09 . 1 - 366 71 GLY HA3 H 4.09 . 1 - 367 72 GLN H H 8.67 . 1 - 368 72 GLN HA H 3.94 . 1 - 369 72 GLN HB2 H 1.57 . 2 - 370 72 GLN HB3 H 1.82 . 2 - 371 72 GLN HG2 H 1.72 . 1 - 372 72 GLN HG3 H 1.72 . 1 - 373 73 PHE H H 8.49 . 1 - 374 73 PHE HA H 4.84 . 1 - 375 73 PHE HB2 H 3.55 . 2 - 376 73 PHE HB3 H 3.03 . 2 - 377 73 PHE HD1 H 7.31 . 1 - 378 73 PHE HD2 H 7.31 . 1 - 379 73 PHE HE1 H 7.39 . 1 - 380 73 PHE HE2 H 7.39 . 1 - 381 73 PHE HZ H 7.31 . 1 - 382 74 GLY H H 8.00 . 1 - 383 74 GLY HA2 H 3.68 . 2 - 384 74 GLY HA3 H 4.23 . 2 - 385 75 SER H H 7.62 . 1 - 386 75 SER HA H 5.00 . 1 - 387 75 SER HB2 H 4.03 . 2 - 388 75 SER HB3 H 4.07 . 2 - 389 76 LEU H H 9.27 . 1 - 390 76 LEU HA H 4.63 . 1 - 391 76 LEU HB2 H 1.79 . 1 - 392 76 LEU HB3 H 1.79 . 1 - 393 77 MET H H 9.31 . 1 - 394 77 MET HA H 5.01 . 1 - 395 77 MET HB2 H 2.12 . 1 - 396 77 MET HB3 H 2.12 . 1 - 397 77 MET HG2 H 2.34 . 2 - 398 77 MET HG3 H 2.60 . 2 - 399 78 ILE H H 8.56 . 1 - 400 78 ILE HA H 4.26 . 1 - 401 78 ILE HB H 1.87 . 1 - 402 78 ILE HG12 H 0.83 . 2 - 403 78 ILE HG13 H 0.69 . 2 - 404 78 ILE HG2 H 0.61 . 1 - 405 79 ASP H H 9.02 . 1 - 406 79 ASP HA H 4.73 . 1 - 407 79 ASP HB2 H 2.43 . 2 - 408 79 ASP HB3 H 2.70 . 2 - 409 80 ARG H H 7.43 . 1 - 410 80 ARG HA H 4.46 . 1 - 411 80 ARG HB2 H 1.70 . 2 - 412 80 ARG HB3 H 1.84 . 2 - 413 80 ARG HG2 H 1.56 . 1 - 414 80 ARG HG3 H 1.56 . 1 - 415 80 ARG HD2 H 3.16 . 2 - 416 80 ARG HD3 H 3.19 . 2 - 417 81 LEU H H 8.47 . 1 - 418 81 LEU HA H 3.97 . 1 - 419 81 LEU HB2 H 1.49 . 2 - 420 81 LEU HB3 H 1.67 . 2 - 421 81 LEU HG H 1.44 . 1 - 422 81 LEU HD1 H 0.77 . 2 - 423 81 LEU HD2 H 0.69 . 2 - 424 82 ARG H H 8.87 . 1 - 425 82 ARG HA H 4.45 . 1 - 426 83 LEU H H 7.30 . 1 - 427 83 LEU HA H 5.17 . 1 - 428 83 LEU HB2 H 0.76 . 1 - 429 83 LEU HB3 H 0.76 . 1 - 430 83 LEU HG H 0.87 . 1 - 431 83 LEU HD1 H 0.34 . 2 - 432 83 LEU HD2 H 0.53 . 2 - 433 84 VAL H H 8.89 . 1 - 434 84 VAL HA H 5.08 . 1 - 435 84 VAL HB H 2.30 . 1 - 436 84 VAL HG1 H 1.08 . 1 - 437 84 VAL HG2 H 1.08 . 1 - 438 85 PRO HA H 4.10 . 1 - 439 85 PRO HD2 H 4.18 . 2 - 440 85 PRO HD3 H 3.86 . 2 - 441 86 ALA H H 8.32 . 1 - 442 86 ALA HA H 4.39 . 1 - 443 86 ALA HB H 1.20 . 1 - 444 87 LYS H H 7.83 . 1 - 445 87 LYS HA H 4.20 . 1 - 446 87 LYS HB2 H 1.71 . 2 - 447 87 LYS HB3 H 1.84 . 2 - 448 87 LYS HG2 H 1.40 . 1 - 449 87 LYS HG3 H 1.40 . 1 - 450 87 LYS HD2 H 1.71 . 1 - 451 87 LYS HD3 H 1.71 . 1 - 452 87 LYS HE2 H 3.02 . 1 - 453 87 LYS HE3 H 3.02 . 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr2049.str.corr b/train_model/shifts/bmr2049.str.corr deleted file mode 100644 index 2fb2de8..0000000 --- a/train_model/shifts/bmr2049.str.corr +++ /dev/null @@ -1,901 +0,0 @@ -data_2049 - -#Corrected using PDB structure: 1HB8B -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 46 M HA 3.92 2.82 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.05 N/A N/A N/A N/A -0.08 -# -#bmr2049.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr2049.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 N/A N/A N/A N/A +/-0.07 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.838 N/A N/A N/A N/A 0.616 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.136 N/A N/A N/A N/A 0.320 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -The Secondary Structure in Solution of Acyl-Coenzyme A Binding Protein from -Bovine Liver Using 1H Nuclear Magnetic Resonance Spectroscopy -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Andersen Kim V. . - 2 Ludvigsen Svend . . - 3 Mandrup Susanne . . - 4 Knudsen Jens . . - 5 Poulsen Flemming M. . - - stop_ - - _BMRB_accession_number 2049 - _BMRB_flat_file_name bmr2049.str - _Entry_type revision - _Submission_date 1995-07-31 - _Accession_date 1996-03-25 - _Entry_origination BMRB - _NMR_STAR_version 2.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 459 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' - 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' - 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full -; - Andersen, Kim V., Ludvigsen, Svend, Mandrup, Susanne, Knudsen, Jens, - Poulsen, Flemming M., - "The Secondary Structure in Solution of Acyl-Coenzyme A Binding Protein - from Bovine Liver Using 1H Nuclear Magnetic Resonance Spectroscopy," - Biochemistry 30 (44), 10654-10663 (1991). -; - _Citation_title -; -The Secondary Structure in Solution of Acyl-Coenzyme A Binding Protein from -Bovine Liver Using 1H Nuclear Magnetic Resonance Spectroscopy -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Andersen Kim V. . - 2 Ludvigsen Svend . . - 3 Mandrup Susanne . . - 4 Knudsen Jens . . - 5 Poulsen Flemming M. . - - stop_ - - _Journal_abbreviation Biochemistry - _Journal_volume 30 - _Journal_issue 44 - _Page_first 10654 - _Page_last 10663 - _Year 1991 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_acyl-coenzyme_A_binding_protein - _Saveframe_category molecular_system - - _Mol_system_name 'acyl-coenzyme A binding protein' - _Abbreviation_common ? - - loop_ - _Mol_system_component_name - _Mol_label - - 'acyl-coenzyme A binding protein' $acyl-coenzyme_A_binding_protein - - stop_ - - _System_physical_state ? - _System_oligomer_state ? - _System_paramagnetic ? - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1ACA "Acyl-Coenzyme A Binding Protein (Acbp) Complex With Palmitoyl-Coenzyme A (Nmr, 20 Structures)" . - PDB 2ABD "Acyl-Coenzyme A Binding Protein (Acbp)" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_acyl-coenzyme_A_binding_protein - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common 'acyl-coenzyme A binding protein' - _Abbreviation_common ? - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 86 - _Mol_residue_sequence -; -SQAEFDKAAEEVKHLKTKPA -DEEMLFIYSHYKQATVGDIN -TERPGMLDFKGKAKWDAWNE -LKGTSKEDAMKAYIDKVEEL -KKKYGI -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 SER 2 GLN 3 ALA 4 GLU 5 PHE - 6 ASP 7 LYS 8 ALA 9 ALA 10 GLU - 11 GLU 12 VAL 13 LYS 14 HIS 15 LEU - 16 LYS 17 THR 18 LYS 19 PRO 20 ALA - 21 ASP 22 GLU 23 GLU 24 MET 25 LEU - 26 PHE 27 ILE 28 TYR 29 SER 30 HIS - 31 TYR 32 LYS 33 GLN 34 ALA 35 THR - 36 VAL 37 GLY 38 ASP 39 ILE 40 ASN - 41 THR 42 GLU 43 ARG 44 PRO 45 GLY - 46 MET 47 LEU 48 ASP 49 PHE 50 LYS - 51 GLY 52 LYS 53 ALA 54 LYS 55 TRP - 56 ASP 57 ALA 58 TRP 59 ASN 60 GLU - 61 LEU 62 LYS 63 GLY 64 THR 65 SER - 66 LYS 67 GLU 68 ASP 69 ALA 70 MET - 71 LYS 72 ALA 73 TYR 74 ILE 75 ASP - 76 LYS 77 VAL 78 GLU 79 GLU 80 LEU - 81 LYS 82 LYS 83 LYS 84 TYR 85 GLY - 86 ILE - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1ACA "Acyl-Coenzyme A Binding Protein (Acbp)Complex With Palmitoyl-Coenzyme A (Nmr, 20 Structures)" 100.00 86 100 100 2e-44 - PDB 1HB6 "A Chain A, Structure Of Bovine Acyl-CoaBinding Protein In Orthorhombic Crystal Form" 100.00 86 100 100 2e-44 - PDB 1HB8 "A Chain A, Structure Of Bovine Acyl-CoaBinding Protein In Tetragonal Crystal Form" 100.00 86 100 100 2e-44 - PDB 1NTI "A Chain A, Rdc-Refined Nmr Structure OfBovine Acyl-Coenzyme A Binding Protein, Acbp" 100.00 86 100 100 2e-44 - PDB 1NVL "A Chain A, Rdc-Refined Nmr Structure OfBovine Acyl-Coenzyme A Binding Protein, Acbp, InComplex With Palmitoyl-Coenzyme A" 100.00 86 100 100 2e-44 - PDB 2ABD "The Three-Dimensional Structure OfAcyl-Coenzyme A Binding Protein From Bovine Liver.Structural Refinement Using HeteronuclearMultidimensional Nmr Spectroscopy" 100.00 86 100 100 2e-44 - EMBL CAA44618.1 "acyl-CoA-binding protein/diazepam-binding inhibitor [synthetic construct]" 98.85 87 100 100 2e-44 - GenBank AAA30495.1 "endozepine precursor" 98.85 87 100 100 2e-44 - PIR NZBO "endozepine - bovine" 98.85 87 100 100 2e-44 - SWISS-PROT P07107 "ACBP_BOVIN Acyl-CoA-binding protein (ACBP)(Diazepam binding inhibitor) (DBI) (Endozepine) (EP)" 98.85 87 100 100 2e-44 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Genus - _Species - _Strain - _Tissue - - $acyl-coenzyme_A_binding_protein cow ? Bos primigenius generic liver - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - - $acyl-coenzyme_A_binding_protein 'not available' - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - ? ? ? ? - - stop_ - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_condition_set_one - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 7 . na - temperature 298 . K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chem_shift_reference_par_set_one - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_group - _Chem_shift_units - _Chem_shift_value - - DSS H CH3 ppm 0 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_assignment_data_set_one - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_one - - stop_ - - _Sample_conditions_label $sample_condition_set_one - _Chem_shift_reference_set_label $chem_shift_reference_par_set_one - _Mol_system_component_name 'acyl-coenzyme A binding protein' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 SER HA H 4.10 . 1 - 2 1 SER HB2 H 4.03 . 2 - 3 1 SER HB3 H 4.19 . 2 - 4 2 GLN HG2 H 2.46 . 1 - 5 2 GLN HG3 H 2.46 . 1 - 6 2 GLN HE21 H 6.58 . 2 - 7 2 GLN HE22 H 8.26 . 2 - 8 3 ALA H H 8.56 . 1 - 9 3 ALA HA H 4.29 . 1 - 10 3 ALA HB H 1.46 . 1 - 11 4 GLU H H 8.04 . 1 - 12 4 GLU HA H 4.07 . 1 - 13 4 GLU HB2 H 2.30 . 2 - 14 4 GLU HB3 H 2.36 . 2 - 15 5 PHE H H 8.40 . 1 - 16 5 PHE HA H 4.26 . 1 - 17 5 PHE HB2 H 3.10 . 2 - 18 5 PHE HB3 H 3.38 . 2 - 19 5 PHE HD1 H 7.21 . 1 - 20 5 PHE HD2 H 7.21 . 1 - 21 5 PHE HE1 H 6.49 . 1 - 22 5 PHE HE2 H 6.49 . 1 - 23 5 PHE HZ H 6.37 . 1 - 24 6 ASP H H 8.90 . 1 - 25 6 ASP HA H 4.27 . 1 - 26 6 ASP HB2 H 2.76 . 2 - 27 6 ASP HB3 H 2.68 . 2 - 28 7 LYS H H 7.77 . 1 - 29 7 LYS HA H 4.17 . 1 - 30 7 LYS HB2 H 1.91 . 2 - 31 7 LYS HB3 H 2.01 . 2 - 32 8 ALA H H 8.06 . 1 - 33 8 ALA HA H 4.33 . 1 - 34 8 ALA HB H 1.70 . 1 - 35 9 ALA H H 8.41 . 1 - 36 9 ALA HA H 4.82 . 1 - 37 9 ALA HB H 1.22 . 1 - 38 10 GLU H H 7.43 . 1 - 39 10 GLU HA H 4.30 . 1 - 40 10 GLU HB2 H 2.20 . 1 - 41 10 GLU HB3 H 2.20 . 1 - 42 11 GLU H H 8.51 . 1 - 43 11 GLU HA H 3.95 . 1 - 44 11 GLU HB2 H 1.70 . 2 - 45 11 GLU HB3 H 2.28 . 2 - 46 11 GLU HG2 H 2.45 . 2 - 47 11 GLU HG3 H 2.71 . 2 - 48 12 VAL H H 8.15 . 1 - 49 12 VAL HA H 3.65 . 1 - 50 12 VAL HB H 2.22 . 1 - 51 12 VAL HG1 H 0.93 . 2 - 52 12 VAL HG2 H 1.04 . 2 - 53 13 LYS H H 7.10 . 1 - 54 13 LYS HA H 3.99 . 1 - 55 13 LYS HB2 H 1.46 . 2 - 56 13 LYS HB3 H 1.60 . 2 - 57 14 HIS H H 7.97 . 1 - 58 14 HIS HA H 4.75 . 1 - 59 14 HIS HB2 H 3.03 . 2 - 60 14 HIS HB3 H 3.56 . 2 - 61 14 HIS HD2 H 7.36 . 1 - 62 14 HIS HE1 H 8.15 . 1 - 63 15 LEU H H 6.91 . 1 - 64 15 LEU HA H 4.71 . 1 - 65 15 LEU HB2 H 1.58 . 2 - 66 15 LEU HB3 H 1.78 . 2 - 67 15 LEU HG H 2.09 . 1 - 68 15 LEU HD1 H 0.88 . 2 - 69 15 LEU HD2 H 1.02 . 2 - 70 16 LYS H H 8.47 . 1 - 71 16 LYS HA H 3.95 . 1 - 72 16 LYS HB2 H 1.93 . 1 - 73 16 LYS HB3 H 1.93 . 1 - 74 17 THR H H 7.12 . 1 - 75 17 THR HA H 4.28 . 1 - 76 17 THR HB H 3.80 . 1 - 77 17 THR HG2 H 1.15 . 1 - 78 18 LYS H H 7.89 . 1 - 79 18 LYS HA H 4.26 . 1 - 80 18 LYS HB2 H 1.66 . 1 - 81 18 LYS HB3 H 1.66 . 1 - 82 19 PRO HA H 3.88 . 1 - 83 19 PRO HB2 H 1.68 . 2 - 84 19 PRO HB3 H 2.35 . 2 - 85 19 PRO HG2 H 1.78 . 2 - 86 19 PRO HG3 H 1.52 . 2 - 87 19 PRO HD2 H 3.43 . 2 - 88 19 PRO HD3 H 4.04 . 2 - 89 20 ALA H H 8.19 . 1 - 90 20 ALA HA H 4.36 . 1 - 91 20 ALA HB H 1.57 . 1 - 92 21 ASP H H 9.12 . 1 - 93 21 ASP HA H 4.32 . 1 - 94 21 ASP HB2 H 2.69 . 2 - 95 21 ASP HB3 H 2.62 . 2 - 96 22 GLU H H 9.58 . 1 - 97 22 GLU HA H 4.14 . 1 - 98 22 GLU HB2 H 2.13 . 1 - 99 22 GLU HB3 H 2.13 . 1 - 100 22 GLU HG2 H 2.42 . 1 - 101 22 GLU HG3 H 2.42 . 1 - 102 23 GLU H H 7.08 . 1 - 103 23 GLU HA H 4.21 . 1 - 104 23 GLU HB2 H 2.13 . 2 - 105 23 GLU HB3 H 2.70 . 2 - 106 23 GLU HG2 H 1.85 . 1 - 107 23 GLU HG3 H 1.85 . 1 - 108 24 MET H H 8.30 . 1 - 109 24 MET HA H 4.42 . 1 - 110 24 MET HB2 H 2.26 . 2 - 111 24 MET HB3 H 2.23 . 2 - 112 24 MET HG2 H 2.46 . 2 - 113 24 MET HG3 H 2.74 . 2 - 114 25 LEU H H 8.57 . 1 - 115 25 LEU HA H 4.28 . 1 - 116 25 LEU HB2 H 1.56 . 2 - 117 25 LEU HB3 H 2.05 . 2 - 118 25 LEU HG H 1.88 . 1 - 119 25 LEU HD1 H 0.87 . 2 - 120 25 LEU HD2 H 0.99 . 2 - 121 26 PHE H H 7.86 . 1 - 122 26 PHE HA H 4.36 . 1 - 123 26 PHE HB2 H 3.33 . 2 - 124 26 PHE HB3 H 3.64 . 2 - 125 26 PHE HD1 H 7.09 . 1 - 126 26 PHE HD2 H 7.09 . 1 - 127 26 PHE HE1 H 7.01 . 1 - 128 26 PHE HE2 H 7.01 . 1 - 129 26 PHE HZ H 6.87 . 1 - 130 27 ILE H H 8.42 . 1 - 131 27 ILE HA H 4.08 . 1 - 132 27 ILE HB H 2.50 . 1 - 133 27 ILE HG12 H 1.39 . 2 - 134 27 ILE HG13 H 1.77 . 2 - 135 27 ILE HG2 H 1.11 . 1 - 136 27 ILE HD1 H 0.50 . 1 - 137 28 TYR H H 8.93 . 1 - 138 28 TYR HA H 4.26 . 1 - 139 28 TYR HB2 H 3.02 . 2 - 140 28 TYR HB3 H 3.43 . 2 - 141 28 TYR HD1 H 7.05 . 1 - 142 28 TYR HD2 H 7.05 . 1 - 143 28 TYR HE1 H 6.87 . 1 - 144 28 TYR HE2 H 6.87 . 1 - 145 29 SER H H 8.46 . 1 - 146 29 SER HA H 3.32 . 1 - 147 29 SER HB2 H 3.70 . 2 - 148 29 SER HB3 H 4.00 . 2 - 149 29 SER HG H 5.01 . 1 - 150 30 HIS H H 8.19 . 1 - 151 30 HIS HA H 3.85 . 1 - 152 30 HIS HB2 H 3.16 . 2 - 153 30 HIS HB3 H 3.42 . 2 - 154 30 HIS HD2 H 6.89 . 1 - 155 31 TYR H H 8.68 . 1 - 156 31 TYR HA H 3.67 . 1 - 157 31 TYR HB2 H 3.06 . 2 - 158 31 TYR HB3 H 3.47 . 2 - 159 31 TYR HD1 H 6.52 . 1 - 160 31 TYR HD2 H 6.52 . 1 - 161 31 TYR HE1 H 6.58 . 1 - 162 31 TYR HE2 H 6.58 . 1 - 163 32 LYS H H 7.65 . 1 - 164 32 LYS HA H 3.20 . 1 - 165 32 LYS HB2 H 0.66 . 2 - 166 32 LYS HB3 H 0.14 . 2 - 167 32 LYS HG2 H 0.04 . 2 - 168 32 LYS HG3 H 0.54 . 2 - 169 32 LYS HD2 H 0.79 . 2 - 170 32 LYS HD3 H 1.13 . 2 - 171 32 LYS HE2 H 2.48 . 1 - 172 32 LYS HE3 H 2.48 . 1 - 173 33 GLN H H 7.94 . 1 - 174 33 GLN HA H 4.12 . 1 - 175 33 GLN HB2 H 1.42 . 1 - 176 33 GLN HB3 H 1.42 . 1 - 177 33 GLN HG2 H 2.38 . 1 - 178 33 GLN HG3 H 2.38 . 1 - 179 34 ALA H H 7.61 . 1 - 180 34 ALA HA H 3.99 . 1 - 181 34 ALA HB H 0.85 . 1 - 182 35 THR H H 7.13 . 1 - 183 35 THR HA H 4.08 . 1 - 184 35 THR HB H 3.90 . 1 - 185 35 THR HG1 H 4.46 . 1 - 186 35 THR HG2 H 0.72 . 1 - 187 36 VAL H H 8.54 . 1 - 188 36 VAL HA H 3.90 . 1 - 189 36 VAL HB H 2.20 . 1 - 190 36 VAL HG1 H 1.00 . 2 - 191 36 VAL HG2 H 1.06 . 2 - 192 37 GLY H H 7.80 . 1 - 193 37 GLY HA2 H 4.00 . 2 - 194 37 GLY HA3 H 4.33 . 2 - 195 38 ASP H H 8.15 . 1 - 196 38 ASP HA H 4.47 . 1 - 197 38 ASP HB2 H 2.51 . 2 - 198 38 ASP HB3 H 2.47 . 2 - 199 39 ILE H H 8.24 . 1 - 200 39 ILE HA H 2.26 . 1 - 201 39 ILE HB H -0.57 . 1 - 202 39 ILE HG12 H 0.52 . 2 - 203 39 ILE HG13 H 0.06 . 2 - 204 39 ILE HG2 H 0.38 . 1 - 205 39 ILE HD1 H -0.81 . 1 - 206 40 ASN H H 6.67 . 1 - 207 40 ASN HA H 4.77 . 1 - 208 40 ASN HB2 H 2.58 . 2 - 209 40 ASN HB3 H 3.12 . 2 - 210 40 ASN HD21 H 6.47 . 2 - 211 40 ASN HD22 H 7.55 . 2 - 212 41 THR H H 7.13 . 1 - 213 41 THR HA H 4.75 . 1 - 214 41 THR HB H 4.51 . 1 - 215 41 THR HG2 H 1.40 . 1 - 216 42 GLU H H 8.73 . 1 - 217 42 GLU HA H 4.33 . 1 - 218 42 GLU HB2 H 1.83 . 2 - 219 42 GLU HB3 H 1.88 . 2 - 220 42 GLU HG2 H 2.26 . 1 - 221 42 GLU HG3 H 2.26 . 1 - 222 43 ARG H H 8.16 . 1 - 223 43 ARG HA H 2.37 . 1 - 224 43 ARG HB2 H 0.15 . 2 - 225 43 ARG HB3 H 0.90 . 2 - 226 43 ARG HG2 H 0.62 . 2 - 227 43 ARG HG3 H 1.27 . 2 - 228 43 ARG HD2 H 2.60 . 2 - 229 43 ARG HD3 H 2.83 . 2 - 230 44 PRO HA H 4.33 . 1 - 231 44 PRO HB2 H 1.81 . 2 - 232 44 PRO HB3 H 2.53 . 2 - 233 44 PRO HG2 H 1.86 . 2 - 234 44 PRO HG3 H 1.62 . 2 - 235 44 PRO HD2 H 2.89 . 2 - 236 44 PRO HD3 H 3.65 . 2 - 237 45 GLY H H 8.33 . 1 - 238 45 GLY HA2 H 3.75 . 2 - 239 45 GLY HA3 H 4.01 . 2 - 240 46 MET H H 8.11 . 1 - 241 46 MET HA H 3.97 . 1 - 242 46 MET HB2 H 2.08 . 2 - 243 46 MET HB3 H 2.01 . 2 - 244 46 MET HG2 H 2.57 . 1 - 245 46 MET HG3 H 2.57 . 1 - 246 47 LEU H H 8.20 . 1 - 247 47 LEU HA H 4.16 . 1 - 248 47 LEU HB2 H 1.62 . 1 - 249 47 LEU HB3 H 1.62 . 1 - 250 47 LEU HG H 1.60 . 1 - 251 47 LEU HD1 H 0.90 . 2 - 252 47 LEU HD2 H 0.93 . 2 - 253 48 ASP H H 7.53 . 1 - 254 48 ASP HA H 4.77 . 1 - 255 48 ASP HB2 H 2.41 . 2 - 256 48 ASP HB3 H 3.00 . 2 - 257 49 PHE H H 7.73 . 1 - 258 49 PHE HA H 4.17 . 1 - 259 49 PHE HB2 H 3.13 . 2 - 260 49 PHE HB3 H 3.25 . 2 - 261 49 PHE HD1 H 7.34 . 1 - 262 49 PHE HD2 H 7.34 . 1 - 263 49 PHE HE1 H 7.48 . 1 - 264 49 PHE HE2 H 7.48 . 1 - 265 49 PHE HZ H 7.40 . 1 - 266 50 LYS H H 8.84 . 1 - 267 50 LYS HA H 4.14 . 1 - 268 50 LYS HB2 H 1.79 . 1 - 269 50 LYS HB3 H 1.79 . 1 - 270 51 GLY H H 8.20 . 1 - 271 51 GLY HA2 H 3.85 . 2 - 272 51 GLY HA3 H 3.91 . 2 - 273 52 LYS H H 8.74 . 1 - 274 52 LYS HA H 3.91 . 1 - 275 52 LYS HB2 H 1.33 . 2 - 276 52 LYS HB3 H 1.86 . 2 - 277 53 ALA H H 7.69 . 1 - 278 53 ALA HA H 4.34 . 1 - 279 53 ALA HB H 1.57 . 1 - 280 54 LYS H H 7.59 . 1 - 281 54 LYS HA H 3.82 . 1 - 282 54 LYS HB2 H 1.67 . 1 - 283 54 LYS HB3 H 1.67 . 1 - 284 54 LYS HG2 H 0.63 . 2 - 285 54 LYS HG3 H 1.54 . 2 - 286 54 LYS HD2 H 0.99 . 2 - 287 54 LYS HD3 H 1.17 . 2 - 288 55 TRP H H 8.10 . 1 - 289 55 TRP HA H 4.34 . 1 - 290 55 TRP HB2 H 3.30 . 2 - 291 55 TRP HB3 H 3.52 . 2 - 292 55 TRP HD1 H 7.09 . 1 - 293 55 TRP HE1 H 9.22 . 1 - 294 55 TRP HE3 H 8.03 . 1 - 295 55 TRP HZ2 H 7.37 . 1 - 296 55 TRP HZ3 H 7.13 . 1 - 297 55 TRP HH2 H 7.01 . 1 - 298 56 ASP H H 9.38 . 1 - 299 56 ASP HA H 4.54 . 1 - 300 56 ASP HB2 H 2.87 . 2 - 301 56 ASP HB3 H 2.96 . 2 - 302 57 ALA H H 7.91 . 1 - 303 57 ALA HA H 4.28 . 1 - 304 57 ALA HB H 1.73 . 1 - 305 58 TRP H H 8.08 . 1 - 306 58 TRP HA H 4.63 . 1 - 307 58 TRP HB2 H 3.04 . 2 - 308 58 TRP HB3 H 3.59 . 2 - 309 58 TRP HD1 H 7.51 . 1 - 310 58 TRP HE1 H 9.94 . 1 - 311 58 TRP HE3 H 7.59 . 1 - 312 58 TRP HZ2 H 7.09 . 1 - 313 58 TRP HZ3 H 7.15 . 1 - 314 58 TRP HH2 H 7.18 . 1 - 315 59 ASN H H 9.36 . 1 - 316 59 ASN HA H 3.75 . 1 - 317 59 ASN HB2 H 1.45 . 2 - 318 59 ASN HB3 H 2.57 . 2 - 319 59 ASN HD21 H 6.62 . 2 - 320 59 ASN HD22 H 7.83 . 2 - 321 60 GLU H H 7.73 . 1 - 322 60 GLU HA H 4.00 . 1 - 323 60 GLU HB2 H 2.16 . 1 - 324 60 GLU HB3 H 2.16 . 1 - 325 61 LEU H H 7.50 . 1 - 326 61 LEU HA H 4.25 . 1 - 327 61 LEU HB2 H 1.20 . 2 - 328 61 LEU HB3 H 2.00 . 2 - 329 61 LEU HG H 1.76 . 1 - 330 61 LEU HD1 H 0.00 . 2 - 331 61 LEU HD2 H 0.52 . 2 - 332 62 LYS H H 7.21 . 1 - 333 62 LYS HA H 4.12 . 1 - 334 62 LYS HB2 H 1.62 . 2 - 335 62 LYS HB3 H 1.85 . 2 - 336 62 LYS HG2 H 1.31 . 1 - 337 62 LYS HG3 H 1.31 . 1 - 338 63 GLY H H 10.03 . 1 - 339 63 GLY HA2 H 3.78 . 2 - 340 63 GLY HA3 H 4.40 . 2 - 341 64 THR H H 8.31 . 1 - 342 64 THR HA H 4.32 . 1 - 343 64 THR HB H 4.05 . 1 - 344 64 THR HG1 H 5.90 . 1 - 345 64 THR HG2 H 1.48 . 1 - 346 65 SER H H 9.90 . 1 - 347 65 SER HA H 4.36 . 1 - 348 65 SER HB2 H 4.17 . 2 - 349 65 SER HB3 H 4.38 . 2 - 350 66 LYS H H 8.93 . 1 - 351 66 LYS HA H 3.90 . 1 - 352 66 LYS HB2 H 1.78 . 1 - 353 66 LYS HB3 H 1.78 . 1 - 354 67 GLU H H 8.82 . 1 - 355 67 GLU HA H 3.95 . 1 - 356 67 GLU HB2 H 1.97 . 2 - 357 67 GLU HB3 H 2.05 . 2 - 358 67 GLU HG2 H 2.44 . 1 - 359 67 GLU HG3 H 2.44 . 1 - 360 68 ASP H H 8.02 . 1 - 361 68 ASP HA H 4.54 . 1 - 362 68 ASP HB2 H 2.66 . 2 - 363 68 ASP HB3 H 2.86 . 2 - 364 69 ALA H H 8.53 . 1 - 365 69 ALA HA H 4.29 . 1 - 366 69 ALA HB H 1.43 . 1 - 367 70 MET H H 8.61 . 1 - 368 70 MET HA H 3.82 . 1 - 369 70 MET HB2 H 2.17 . 2 - 370 70 MET HB3 H 1.89 . 2 - 371 70 MET HG2 H 1.40 . 2 - 372 70 MET HG3 H 2.43 . 2 - 373 71 LYS H H 7.79 . 1 - 374 71 LYS HA H 4.09 . 1 - 375 71 LYS HB2 H 2.03 . 1 - 376 71 LYS HB3 H 2.03 . 1 - 377 71 LYS HG2 H 1.61 . 1 - 378 71 LYS HG3 H 1.61 . 1 - 379 72 ALA H H 7.88 . 1 - 380 72 ALA HA H 4.31 . 1 - 381 72 ALA HB H 1.61 . 1 - 382 73 TYR H H 8.54 . 1 - 383 73 TYR HA H 3.93 . 1 - 384 73 TYR HB2 H 3.17 . 2 - 385 73 TYR HB3 H 3.79 . 2 - 386 73 TYR HD1 H 7.03 . 1 - 387 73 TYR HD2 H 7.03 . 1 - 388 73 TYR HE1 H 6.77 . 1 - 389 73 TYR HE2 H 6.77 . 1 - 390 74 ILE H H 8.73 . 1 - 391 74 ILE HA H 3.42 . 1 - 392 74 ILE HB H 2.02 . 1 - 393 74 ILE HG2 H 1.08 . 1 - 394 75 ASP H H 8.39 . 1 - 395 75 ASP HA H 4.36 . 1 - 396 75 ASP HB2 H 2.63 . 2 - 397 75 ASP HB3 H 2.77 . 2 - 398 76 LYS H H 8.04 . 1 - 399 76 LYS HA H 4.11 . 1 - 400 76 LYS HB2 H 1.89 . 1 - 401 76 LYS HB3 H 1.89 . 1 - 402 77 VAL H H 8.60 . 1 - 403 77 VAL HA H 3.32 . 1 - 404 77 VAL HB H 2.18 . 1 - 405 77 VAL HG1 H 0.59 . 2 - 406 77 VAL HG2 H 1.01 . 2 - 407 78 GLU H H 8.33 . 1 - 408 78 GLU HA H 4.02 . 1 - 409 78 GLU HB2 H 2.13 . 2 - 410 78 GLU HB3 H 2.21 . 2 - 411 78 GLU HG2 H 2.47 . 1 - 412 78 GLU HG3 H 2.47 . 1 - 413 79 GLU H H 7.78 . 1 - 414 79 GLU HA H 4.00 . 1 - 415 79 GLU HB2 H 2.29 . 2 - 416 79 GLU HB3 H 2.32 . 2 - 417 79 GLU HG2 H 1.99 . 1 - 418 79 GLU HG3 H 1.99 . 1 - 419 80 LEU H H 8.92 . 1 - 420 80 LEU HA H 4.05 . 1 - 421 80 LEU HB2 H 2.11 . 1 - 422 80 LEU HB3 H 2.11 . 1 - 423 80 LEU HG H 2.17 . 1 - 424 80 LEU HD1 H 0.77 . 2 - 425 80 LEU HD2 H 0.89 . 2 - 426 81 LYS H H 9.01 . 1 - 427 81 LYS HA H 3.70 . 1 - 428 81 LYS HB2 H 1.88 . 1 - 429 81 LYS HB3 H 1.88 . 1 - 430 81 LYS HG2 H 1.25 . 1 - 431 81 LYS HG3 H 1.25 . 1 - 432 82 LYS H H 7.36 . 1 - 433 82 LYS HA H 4.01 . 1 - 434 82 LYS HB2 H 1.42 . 2 - 435 82 LYS HB3 H 1.89 . 2 - 436 83 LYS H H 7.78 . 1 - 437 83 LYS HA H 3.88 . 1 - 438 83 LYS HB2 H 1.19 . 2 - 439 83 LYS HB3 H 1.46 . 2 - 440 83 LYS HG2 H 0.30 . 2 - 441 83 LYS HG3 H 1.01 . 2 - 442 84 TYR H H 8.63 . 1 - 443 84 TYR HA H 4.70 . 1 - 444 84 TYR HB2 H 2.93 . 2 - 445 84 TYR HB3 H 3.41 . 2 - 446 84 TYR HD1 H 7.13 . 1 - 447 84 TYR HD2 H 7.13 . 1 - 448 84 TYR HE1 H 6.88 . 1 - 449 84 TYR HE2 H 6.88 . 1 - 450 85 GLY H H 7.61 . 1 - 451 85 GLY HA2 H 4.35 . 2 - 452 85 GLY HA3 H 4.00 . 2 - 453 86 ILE H H 7.61 . 1 - 454 86 ILE HA H 4.38 . 1 - 455 86 ILE HB H 1.78 . 1 - 456 86 ILE HG12 H 1.16 . 2 - 457 86 ILE HG13 H 1.52 . 2 - 458 86 ILE HG2 H 0.86 . 1 - 459 86 ILE HD1 H 0.88 . 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr2384.str.corr b/train_model/shifts/bmr2384.str.corr deleted file mode 100644 index 6cfdfd8..0000000 --- a/train_model/shifts/bmr2384.str.corr +++ /dev/null @@ -1,963 +0,0 @@ -data_2384 - -#Corrected using PDB structure: 2PSPB -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 36 F HA 5.81 4.95 -# 75 P HA 4.32 3.28 -# 87 D HA 2.54 3.37 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.05 N/A N/A N/A N/A 0.05 -# -#bmr2384.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr2384.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 N/A N/A N/A N/A +/-0.06 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.867 N/A N/A N/A N/A 0.788 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.160 N/A N/A N/A N/A 0.270 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -1H NMR-Based Determination of the Secondary Structure of Porcine Pancreatic -Spasmolytic Polypeptide: One of a New Family of "Trefoil" Motif Containing Cell - Growth Factors -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Carr Mark D. . - - stop_ - - _BMRB_accession_number 2384 - _BMRB_flat_file_name bmr2384.str - _Entry_type revision - _Submission_date 1995-07-31 - _Accession_date 1996-03-25 - _Entry_origination BMRB - _NMR_STAR_version 2.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 525 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' - 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' - 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full -; - Carr, Mark D., - "1H NMR-Based Determination of the Secondary Structure of Porcine - Pancreatic Spasmolytic Polypeptide: One of a New Family of "Trefoil" - Motif Containing Cell Growth Factors," - Biochemistry 31 (7), 1998-2004 (1992). -; - _Citation_title -; -1H NMR-Based Determination of the Secondary Structure of Porcine Pancreatic -Spasmolytic Polypeptide: One of a New Family of "Trefoil" Motif Containing Cell - Growth Factors -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Carr Mark D. . - - stop_ - - _Journal_abbreviation Biochemistry - _Journal_volume 31 - _Journal_issue 7 - _Page_first 1998 - _Page_last 2004 - _Year 1992 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_spasmolytic_polypeptide - _Saveframe_category molecular_system - - _Mol_system_name 'spasmolytic polypeptide' - _Abbreviation_common ? - - loop_ - _Mol_system_component_name - _Mol_label - - 'spasmolytic polypeptide' $spasmolytic_polypeptide - - stop_ - - _System_physical_state ? - _System_oligomer_state ? - _System_paramagnetic ? - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1PCP "Porcine Spasmolytic Protein (Psp) (Nmr, 19 Structures)" . - PDB 2PSP "A Chain A, Porcine Pancreatic Spasmolytic Polypeptide" . - PDB 1PSP "A Chain A, Pancreatic Spasmolytic Polypeptide (Psp)" . - PDB 1POS "A Chain A, Porcine Pancreatic Spasmolytic Polypeptide" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_spasmolytic_polypeptide - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common 'spasmolytic polypeptide' - _Abbreviation_common ? - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 105 - _Mol_residue_sequence -; -KPAACRCSRQDPKNRVNCGF -PGITSDQCFTSGCCFDSQVP -GVPWCFKPLPAQESEECVMQ -VSARKNCGYPGISPEDCAAR -NCCFSDTIPEVPWCFFPMSV -EDCHY -; - - loop_ - _Residue_seq_code - _Residue_author_seq_code - _Residue_label - - 1 2 LYS 2 3 PRO 3 4 ALA 4 5 ALA 5 6 CYS - 6 7 ARG 7 8 CYS 8 9 SER 9 10 ARG 10 11 GLN - 11 12 ASP 12 13 PRO 13 14 LYS 14 15 ASN 15 16 ARG - 16 17 VAL 17 18 ASN 18 19 CYS 19 20 GLY 20 21 PHE - 21 22 PRO 22 23 GLY 23 24 ILE 24 25 THR 25 26 SER - 26 27 ASP 27 28 GLN 28 29 CYS 29 30 PHE 30 31 THR - 31 32 SER 32 33 GLY 33 34 CYS 34 35 CYS 35 36 PHE - 36 37 ASP 37 38 SER 38 39 GLN 39 40 VAL 40 41 PRO - 41 42 GLY 42 43 VAL 43 44 PRO 44 45 TRP 45 46 CYS - 46 47 PHE 47 48 LYS 48 49 PRO 49 50 LEU 50 51 PRO - 51 52 ALA 52 53 GLN 53 54 GLU 54 55 SER 55 56 GLU - 56 57 GLU 57 58 CYS 58 59 VAL 59 60 MET 60 61 GLN - 61 62 VAL 62 63 SER 63 64 ALA 64 65 ARG 65 66 LYS - 66 67 ASN 67 68 CYS 68 69 GLY 69 70 TYR 70 71 PRO - 71 72 GLY 72 73 ILE 73 74 SER 74 75 PRO 75 76 GLU - 76 77 ASP 77 78 CYS 78 79 ALA 79 80 ALA 80 81 ARG - 81 82 ASN 82 83 CYS 83 84 CYS 84 85 PHE 85 86 SER - 86 87 ASP 87 88 THR 88 89 ILE 89 90 PRO 90 91 GLU - 91 92 VAL 92 93 PRO 93 94 TRP 94 95 CYS 95 96 PHE - 96 97 PHE 97 98 PRO 98 99 MET 99 100 SER 100 101 VAL - 101 102 GLU 102 103 ASP 103 104 CYS 104 105 HIS 105 106 TYR - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-01 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1PCP "Porcine Spasmolytic Protein (Psp) (Nmr, 19Structures)" 99.06 106 100 100 5e-64 - PDB 1POS "A Chain A, Porcine Pancreatic SpasmolyticPolypeptide" 99.06 106 100 100 5e-64 - PDB 1PSP "A Chain A, Pancreatic Spasmolytic Polypeptide(Psp)" 99.06 106 100 100 5e-64 - PDB 2PSP "A Chain A, Porcine Pancreatic SpasmolyticPolypeptide" 99.06 106 100 100 5e-64 - EMBL CAA35993.1 "pancreatic spasmolytic polypeptide [Susscrofa]" 82.68 127 98 99 4e-63 - PIR JOPGP "spasmolytic protein precursor, pancreatic -pig (fragment)" 82.68 127 98 99 4e-63 - SWISS-PROT P01359 "TFF2_PIG Trefoil factor 2 precursor(Spasmolytic polypeptide) (SP) (Pancreatic spasmolyticpolypeptide) (PSP)" 82.68 127 98 99 4e-63 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Genus - _Species - - ? ? ? ? ? - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - - $spasmolytic_polypeptide 'not available' - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - ? ? ? ? - - stop_ - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_condition_set_one - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 6.2 . na - temperature 313 . K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chem_shift_reference_par_set_one - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Chem_shift_value - - DSS H 0 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_assignment_data_set_one - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_one - - stop_ - - _Sample_conditions_label $sample_condition_set_one - _Chem_shift_reference_set_label $chem_shift_reference_par_set_one - _Mol_system_component_name 'spasmolytic polypeptide' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 2 LYS H H 8.14 . 1 - 2 2 LYS HA H 4.53 . 1 - 3 3 PRO HA H 4.44 . 1 - 4 4 ALA H H 8.57 . 1 - 5 4 ALA HA H 4.15 . 1 - 6 4 ALA HB H 1.43 . 1 - 7 5 ALA H H 8.20 . 1 - 8 5 ALA HA H 3.34 . 1 - 9 5 ALA HB H 0.57 . 1 - 10 6 CYS H H 9.66 . 1 - 11 7 ARG H H 7.89 . 1 - 12 7 ARG HA H 3.96 . 1 - 13 7 ARG HB2 H 2.05 . 1 - 14 7 ARG HB3 H 2.05 . 1 - 15 8 CYS H H 7.89 . 1 - 16 8 CYS HA H 5.20 . 1 - 17 8 CYS HB2 H 3.51 . 2 - 18 8 CYS HB3 H 3.06 . 2 - 19 9 SER H H 8.70 . 1 - 20 9 SER HA H 4.19 . 1 - 21 9 SER HB2 H 3.68 . 2 - 22 9 SER HB3 H 3.81 . 2 - 23 10 ARG H H 7.14 . 1 - 24 10 ARG HA H 4.42 . 1 - 25 11 GLN H H 6.92 . 1 - 26 11 GLN HA H 4.60 . 1 - 27 11 GLN HB2 H 1.86 . 2 - 28 11 GLN HB3 H 1.98 . 2 - 29 11 GLN HG2 H 2.13 . 2 - 30 11 GLN HG3 H 2.19 . 2 - 31 11 GLN HE21 H 7.37 . 2 - 32 11 GLN HE22 H 8.01 . 2 - 33 12 ASP H H 9.40 . 1 - 34 12 ASP HA H 4.64 . 1 - 35 12 ASP HB2 H 2.65 . 2 - 36 12 ASP HB3 H 2.75 . 2 - 37 13 PRO HD2 H 3.76 . 2 - 38 13 PRO HD3 H 4.04 . 2 - 39 14 LYS H H 8.33 . 1 - 40 14 LYS HA H 4.01 . 1 - 41 14 LYS HB2 H 1.73 . 1 - 42 14 LYS HB3 H 1.73 . 1 - 43 14 LYS HG2 H 1.37 . 1 - 44 14 LYS HG3 H 1.37 . 1 - 45 14 LYS HD2 H 1.65 . 1 - 46 14 LYS HD3 H 1.65 . 1 - 47 14 LYS HE2 H 2.96 . 1 - 48 14 LYS HE3 H 2.96 . 1 - 49 15 ASN H H 8.13 . 1 - 50 15 ASN HA H 4.89 . 1 - 51 15 ASN HB2 H 3.14 . 2 - 52 15 ASN HB3 H 2.83 . 2 - 53 15 ASN HD21 H 6.72 . 2 - 54 15 ASN HD22 H 8.30 . 2 - 55 16 ARG H H 6.96 . 1 - 56 16 ARG HA H 3.99 . 1 - 57 16 ARG HB2 H 1.46 . 1 - 58 16 ARG HB3 H 1.46 . 1 - 59 17 VAL H H 9.50 . 1 - 60 17 VAL HA H 4.22 . 1 - 61 17 VAL HB H 1.99 . 1 - 62 17 VAL HG1 H 1.08 . 1 - 63 17 VAL HG2 H 1.08 . 1 - 64 18 ASN H H 8.81 . 1 - 65 18 ASN HA H 4.45 . 1 - 66 18 ASN HB2 H 2.70 . 1 - 67 18 ASN HB3 H 2.70 . 1 - 68 19 CYS H H 8.57 . 1 - 69 19 CYS HA H 4.72 . 1 - 70 19 CYS HB2 H 3.12 . 2 - 71 19 CYS HB3 H 2.56 . 2 - 72 20 GLY HA2 H 4.00 . 2 - 73 20 GLY HA3 H 3.65 . 2 - 74 21 PHE H H 6.19 . 1 - 75 21 PHE HA H 5.11 . 1 - 76 21 PHE HB2 H 3.18 . 2 - 77 21 PHE HB3 H 3.08 . 2 - 78 21 PHE HD1 H 7.15 . 1 - 79 21 PHE HD2 H 7.15 . 1 - 80 21 PHE HE1 H 7.28 . 1 - 81 21 PHE HE2 H 7.28 . 1 - 82 21 PHE HZ H 7.31 . 1 - 83 22 PRO HD2 H 3.80 . 2 - 84 22 PRO HD3 H 3.94 . 2 - 85 23 GLY HA2 H 4.27 . 2 - 86 23 GLY HA3 H 3.72 . 2 - 87 24 ILE H H 7.41 . 1 - 88 24 ILE HA H 3.85 . 1 - 89 24 ILE HB H 0.68 . 1 - 90 24 ILE HG12 H 1.47 . 2 - 91 24 ILE HG13 H 1.30 . 2 - 92 24 ILE HG2 H 0.91 . 1 - 93 24 ILE HD1 H 0.60 . 1 - 94 25 THR H H 7.87 . 1 - 95 25 THR HA H 4.40 . 1 - 96 25 THR HB H 4.54 . 1 - 97 25 THR HG2 H 1.33 . 1 - 98 27 ASP H H 7.89 . 1 - 99 27 ASP HA H 4.46 . 1 - 100 27 ASP HB2 H 2.61 . 2 - 101 27 ASP HB3 H 2.53 . 2 - 102 28 GLN H H 7.53 . 1 - 103 28 GLN HA H 3.96 . 1 - 104 28 GLN HB2 H 1.90 . 2 - 105 28 GLN HB3 H 2.22 . 2 - 106 28 GLN HG2 H 2.43 . 1 - 107 28 GLN HG3 H 2.43 . 1 - 108 28 GLN HE21 H 6.83 . 2 - 109 28 GLN HE22 H 7.50 . 2 - 110 29 CYS H H 8.44 . 1 - 111 29 CYS HA H 3.90 . 1 - 112 29 CYS HB2 H 2.81 . 2 - 113 29 CYS HB3 H 3.08 . 2 - 114 30 PHE H H 8.49 . 1 - 115 30 PHE HA H 5.36 . 1 - 116 30 PHE HB2 H 3.12 . 2 - 117 30 PHE HB3 H 2.94 . 2 - 118 30 PHE HD1 H 7.61 . 1 - 119 30 PHE HD2 H 7.61 . 1 - 120 30 PHE HE1 H 7.48 . 1 - 121 30 PHE HE2 H 7.48 . 1 - 122 31 THR H H 8.37 . 1 - 123 31 THR HA H 3.92 . 1 - 124 31 THR HB H 4.30 . 1 - 125 31 THR HG2 H 1.33 . 1 - 126 32 SER H H 7.61 . 1 - 127 32 SER HA H 4.52 . 1 - 128 32 SER HB2 H 4.05 . 2 - 129 32 SER HB3 H 4.13 . 2 - 130 33 GLY H H 8.04 . 1 - 131 33 GLY HA2 H 4.19 . 1 - 132 33 GLY HA3 H 4.19 . 1 - 133 34 CYS H H 7.76 . 1 - 134 34 CYS HA H 4.54 . 1 - 135 34 CYS HB2 H 2.71 . 2 - 136 34 CYS HB3 H 3.31 . 2 - 137 35 CYS H H 8.24 . 1 - 138 35 CYS HA H 4.26 . 1 - 139 35 CYS HB2 H 0.62 . 2 - 140 35 CYS HB3 H 2.15 . 2 - 141 36 PHE H H 6.39 . 1 - 142 36 PHE HA H 5.86 . 1 - 143 36 PHE HB2 H 1.93 . 2 - 144 36 PHE HB3 H 2.33 . 2 - 145 36 PHE HD1 H 6.97 . 1 - 146 36 PHE HD2 H 6.97 . 1 - 147 36 PHE HE1 H 7.34 . 1 - 148 36 PHE HE2 H 7.34 . 1 - 149 36 PHE HZ H 7.46 . 1 - 150 37 ASP H H 9.13 . 1 - 151 37 ASP HA H 4.64 . 1 - 152 37 ASP HB2 H 3.01 . 2 - 153 37 ASP HB3 H 2.66 . 2 - 154 38 SER H H 8.38 . 1 - 155 38 SER HA H 2.49 . 1 - 156 39 GLN H H 8.08 . 1 - 157 39 GLN HA H 3.90 . 1 - 158 39 GLN HB2 H 2.16 . 2 - 159 39 GLN HB3 H 2.26 . 2 - 160 39 GLN HG2 H 2.46 . 2 - 161 39 GLN HG3 H 2.31 . 2 - 162 39 GLN HE21 H 6.54 . 2 - 163 39 GLN HE22 H 7.26 . 2 - 164 40 VAL H H 7.98 . 1 - 165 40 VAL HA H 4.52 . 1 - 166 40 VAL HB H 1.83 . 1 - 167 40 VAL HG1 H 0.91 . 2 - 168 40 VAL HG2 H 0.83 . 2 - 169 41 PRO HA H 4.81 . 1 - 170 41 PRO HB2 H 2.00 . 2 - 171 41 PRO HB3 H 2.40 . 2 - 172 41 PRO HG2 H 2.10 . 1 - 173 41 PRO HG3 H 2.10 . 1 - 174 41 PRO HD2 H 3.83 . 1 - 175 41 PRO HD3 H 3.83 . 1 - 176 42 GLY H H 8.73 . 1 - 177 42 GLY HA2 H 3.95 . 2 - 178 42 GLY HA3 H 3.62 . 2 - 179 43 VAL H H 7.11 . 1 - 180 43 VAL HA H 4.72 . 1 - 181 43 VAL HB H 2.14 . 1 - 182 43 VAL HG1 H 0.72 . 2 - 183 43 VAL HG2 H 0.58 . 2 - 184 44 PRO HA H 4.18 . 1 - 185 44 PRO HB2 H 1.77 . 2 - 186 44 PRO HB3 H 2.43 . 2 - 187 44 PRO HG2 H 1.86 . 1 - 188 44 PRO HG3 H 1.86 . 1 - 189 44 PRO HD2 H 3.42 . 2 - 190 44 PRO HD3 H 3.73 . 2 - 191 45 TRP H H 8.19 . 1 - 192 45 TRP HA H 5.07 . 1 - 193 45 TRP HB2 H 2.26 . 2 - 194 45 TRP HB3 H 2.86 . 2 - 195 45 TRP HD1 H 7.09 . 1 - 196 45 TRP HE1 H 9.40 . 1 - 197 45 TRP HE3 H 7.65 . 1 - 198 45 TRP HZ2 H 7.45 . 1 - 199 45 TRP HZ3 H 7.29 . 1 - 200 45 TRP HH2 H 7.31 . 1 - 201 46 CYS H H 8.13 . 1 - 202 46 CYS HA H 5.99 . 1 - 203 46 CYS HB2 H 2.66 . 2 - 204 46 CYS HB3 H 3.29 . 2 - 205 47 PHE H H 9.47 . 1 - 206 47 PHE HA H 5.74 . 1 - 207 47 PHE HB2 H 2.59 . 2 - 208 47 PHE HB3 H 3.16 . 2 - 209 47 PHE HD1 H 6.85 . 1 - 210 47 PHE HD2 H 7.25 . 1 - 211 47 PHE HE1 H 7.04 . 1 - 212 47 PHE HE2 H 7.59 . 1 - 213 47 PHE HZ H 7.19 . 1 - 214 48 LYS H H 8.60 . 1 - 215 48 LYS HA H 4.70 . 1 - 216 48 LYS HB2 H 1.84 . 2 - 217 48 LYS HB3 H 1.97 . 2 - 218 48 LYS HG2 H 1.49 . 2 - 219 48 LYS HG3 H 1.60 . 2 - 220 48 LYS HD2 H 1.78 . 1 - 221 48 LYS HD3 H 1.78 . 1 - 222 48 LYS HE2 H 3.08 . 1 - 223 48 LYS HE3 H 3.08 . 1 - 224 49 PRO HA H 4.45 . 1 - 225 49 PRO HB2 H 1.90 . 2 - 226 49 PRO HB3 H 1.99 . 2 - 227 49 PRO HG2 H 1.71 . 2 - 228 49 PRO HG3 H 2.10 . 2 - 229 49 PRO HD2 H 3.67 . 1 - 230 49 PRO HD3 H 3.67 . 1 - 231 50 LEU H H 8.58 . 1 - 232 50 LEU HA H 4.53 . 1 - 233 50 LEU HB2 H 1.47 . 2 - 234 50 LEU HB3 H 1.53 . 2 - 235 50 LEU HG H 1.73 . 1 - 236 50 LEU HD1 H 0.65 . 2 - 237 50 LEU HD2 H 0.97 . 2 - 238 51 PRO HA H 4.41 . 1 - 239 51 PRO HB2 H 1.80 . 2 - 240 51 PRO HB3 H 2.38 . 2 - 241 51 PRO HG2 H 2.08 . 1 - 242 51 PRO HG3 H 2.08 . 1 - 243 51 PRO HD2 H 3.64 . 2 - 244 51 PRO HD3 H 3.89 . 2 - 245 52 ALA H H 8.39 . 1 - 246 52 ALA HA H 3.96 . 1 - 247 52 ALA HB H 1.28 . 1 - 248 53 GLN H H 7.40 . 1 - 249 53 GLN HA H 4.65 . 1 - 250 53 GLN HB2 H 1.64 . 1 - 251 53 GLN HB3 H 1.64 . 1 - 252 53 GLN HG2 H 2.35 . 1 - 253 53 GLN HG3 H 2.35 . 1 - 254 54 GLU H H 8.81 . 1 - 255 54 GLU HA H 3.98 . 1 - 256 54 GLU HB2 H 2.08 . 1 - 257 54 GLU HB3 H 2.08 . 1 - 258 54 GLU HG2 H 2.31 . 1 - 259 54 GLU HG3 H 2.31 . 1 - 260 55 SER H H 7.59 . 1 - 261 55 SER HA H 4.73 . 1 - 262 55 SER HB2 H 3.77 . 2 - 263 55 SER HB3 H 3.83 . 2 - 264 56 GLU H H 8.98 . 1 - 265 56 GLU HA H 4.02 . 1 - 266 56 GLU HB2 H 2.02 . 1 - 267 56 GLU HB3 H 2.02 . 1 - 268 56 GLU HG2 H 2.22 . 2 - 269 56 GLU HG3 H 2.29 . 2 - 270 57 GLU H H 8.84 . 1 - 271 57 GLU HA H 4.37 . 1 - 272 58 CYS H H 7.53 . 1 - 273 58 CYS HA H 4.94 . 1 - 274 58 CYS HB2 H 2.84 . 2 - 275 58 CYS HB3 H 3.33 . 2 - 276 59 VAL H H 7.40 . 1 - 277 59 VAL HA H 3.91 . 1 - 278 59 VAL HB H 2.13 . 1 - 279 59 VAL HG1 H 0.73 . 2 - 280 59 VAL HG2 H 1.08 . 2 - 281 60 MET H H 7.57 . 1 - 282 60 MET HA H 4.25 . 1 - 283 60 MET HB2 H 1.95 . 2 - 284 60 MET HB3 H 2.25 . 2 - 285 61 GLN H H 9.24 . 1 - 286 61 GLN HA H 4.22 . 1 - 287 61 GLN HB2 H 1.97 . 2 - 288 61 GLN HB3 H 2.16 . 2 - 289 61 GLN HG2 H 2.68 . 2 - 290 61 GLN HG3 H 2.40 . 2 - 291 62 VAL H H 8.94 . 1 - 292 62 VAL HA H 3.37 . 1 - 293 62 VAL HB H 2.01 . 1 - 294 62 VAL HG1 H 1.01 . 2 - 295 62 VAL HG2 H 0.92 . 2 - 296 63 SER H H 8.01 . 1 - 297 63 SER HA H 4.16 . 1 - 298 63 SER HB2 H 3.87 . 2 - 299 63 SER HB3 H 4.00 . 2 - 300 64 ALA H H 7.48 . 1 - 301 64 ALA HA H 4.38 . 1 - 302 64 ALA HB H 1.50 . 1 - 303 65 ARG H H 6.99 . 1 - 304 65 ARG HA H 4.20 . 1 - 305 65 ARG HB2 H 1.65 . 1 - 306 65 ARG HB3 H 1.65 . 1 - 307 65 ARG HG2 H 1.94 . 1 - 308 65 ARG HG3 H 1.94 . 1 - 309 65 ARG HD2 H 3.25 . 1 - 310 65 ARG HD3 H 3.25 . 1 - 311 66 LYS H H 9.59 . 1 - 312 66 LYS HA H 4.68 . 1 - 313 66 LYS HB2 H 2.10 . 1 - 314 66 LYS HB3 H 2.10 . 1 - 315 66 LYS HG2 H 1.52 . 1 - 316 66 LYS HG3 H 1.52 . 1 - 317 66 LYS HD2 H 1.72 . 1 - 318 66 LYS HD3 H 1.72 . 1 - 319 66 LYS HE2 H 3.01 . 1 - 320 66 LYS HE3 H 3.01 . 1 - 321 67 ASN H H 8.88 . 1 - 322 67 ASN HA H 4.46 . 1 - 323 67 ASN HB2 H 2.89 . 2 - 324 67 ASN HB3 H 2.74 . 2 - 325 68 CYS H H 9.04 . 1 - 326 68 CYS HA H 4.41 . 1 - 327 68 CYS HB2 H 1.41 . 2 - 328 68 CYS HB3 H 2.59 . 2 - 329 69 GLY H H 8.10 . 1 - 330 69 GLY HA2 H 4.16 . 2 - 331 69 GLY HA3 H 3.29 . 2 - 332 70 TYR H H 6.39 . 1 - 333 70 TYR HA H 5.02 . 1 - 334 70 TYR HB2 H 3.11 . 1 - 335 70 TYR HB3 H 3.11 . 1 - 336 70 TYR HD1 H 6.92 . 1 - 337 70 TYR HD2 H 6.92 . 1 - 338 70 TYR HE1 H 6.73 . 1 - 339 70 TYR HE2 H 6.73 . 1 - 340 71 PRO HD2 H 3.78 . 2 - 341 71 PRO HD3 H 3.92 . 2 - 342 72 GLY HA2 H 4.24 . 2 - 343 72 GLY HA3 H 3.74 . 2 - 344 73 ILE H H 7.45 . 1 - 345 73 ILE HA H 3.90 . 1 - 346 73 ILE HB H 0.67 . 1 - 347 73 ILE HG12 H 1.63 . 2 - 348 73 ILE HG13 H 1.43 . 2 - 349 73 ILE HG2 H 1.01 . 1 - 350 73 ILE HD1 H 0.55 . 1 - 351 74 SER H H 8.47 . 1 - 352 74 SER HA H 4.72 . 1 - 353 75 PRO HA H 4.37 . 1 - 354 75 PRO HB2 H 2.31 . 1 - 355 75 PRO HB3 H 2.31 . 1 - 356 76 GLU H H 8.73 . 1 - 357 76 GLU HA H 3.93 . 1 - 358 76 GLU HB2 H 1.97 . 1 - 359 76 GLU HB3 H 1.97 . 1 - 360 76 GLU HG2 H 2.39 . 1 - 361 76 GLU HG3 H 2.39 . 1 - 362 77 ASP H H 7.92 . 1 - 363 77 ASP HA H 4.54 . 1 - 364 77 ASP HB2 H 2.75 . 2 - 365 77 ASP HB3 H 2.57 . 2 - 366 78 CYS H H 8.26 . 1 - 367 78 CYS HA H 3.98 . 1 - 368 78 CYS HB2 H 2.88 . 2 - 369 78 CYS HB3 H 3.16 . 2 - 370 79 ALA H H 8.20 . 1 - 371 79 ALA HA H 4.22 . 1 - 372 79 ALA HB H 1.49 . 1 - 373 80 ALA H H 7.90 . 1 - 374 80 ALA HA H 4.22 . 1 - 375 80 ALA HB H 1.59 . 1 - 376 81 ARG H H 7.17 . 1 - 377 81 ARG HA H 4.37 . 1 - 378 81 ARG HB2 H 1.83 . 2 - 379 81 ARG HB3 H 1.99 . 2 - 380 81 ARG HG2 H 1.77 . 2 - 381 81 ARG HG3 H 1.89 . 2 - 382 81 ARG HD2 H 3.23 . 1 - 383 81 ARG HD3 H 3.23 . 1 - 384 82 ASN H H 8.27 . 1 - 385 82 ASN HA H 4.34 . 1 - 386 82 ASN HB2 H 3.01 . 2 - 387 82 ASN HB3 H 3.09 . 2 - 388 82 ASN HD21 H 6.79 . 2 - 389 82 ASN HD22 H 7.41 . 2 - 390 83 CYS H H 7.19 . 1 - 391 83 CYS HA H 4.40 . 1 - 392 83 CYS HB2 H 2.54 . 2 - 393 83 CYS HB3 H 3.13 . 2 - 394 84 CYS H H 8.48 . 1 - 395 84 CYS HA H 4.16 . 1 - 396 84 CYS HB2 H 1.07 . 2 - 397 84 CYS HB3 H 1.96 . 2 - 398 85 PHE H H 8.55 . 1 - 399 85 PHE HA H 5.95 . 1 - 400 85 PHE HB2 H 2.71 . 2 - 401 85 PHE HB3 H 3.00 . 2 - 402 85 PHE HD1 H 7.08 . 1 - 403 85 PHE HD2 H 7.08 . 1 - 404 85 PHE HE1 H 7.32 . 1 - 405 85 PHE HE2 H 7.32 . 1 - 406 85 PHE HZ H 7.48 . 1 - 407 86 SER H H 8.91 . 1 - 408 86 SER HA H 4.30 . 1 - 409 86 SER HB2 H 3.56 . 2 - 410 86 SER HB3 H 4.12 . 2 - 411 87 ASP H H 8.08 . 1 - 412 87 ASP HA H 2.59 . 1 - 413 87 ASP HB2 H 1.33 . 2 - 414 87 ASP HB3 H 1.14 . 2 - 415 88 THR H H 6.95 . 1 - 416 88 THR HA H 3.78 . 1 - 417 88 THR HB H 4.12 . 1 - 418 88 THR HG2 H 1.21 . 1 - 419 89 ILE H H 7.76 . 1 - 420 89 ILE HA H 4.71 . 1 - 421 89 ILE HB H 1.67 . 1 - 422 89 ILE HG12 H 1.43 . 2 - 423 89 ILE HG13 H 1.12 . 2 - 424 89 ILE HG2 H 1.04 . 1 - 425 89 ILE HD1 H 0.79 . 1 - 426 90 PRO HA H 4.79 . 1 - 427 90 PRO HB2 H 2.11 . 2 - 428 90 PRO HB3 H 2.55 . 2 - 429 90 PRO HG2 H 2.16 . 1 - 430 90 PRO HG3 H 2.16 . 1 - 431 90 PRO HD2 H 3.87 . 2 - 432 90 PRO HD3 H 3.97 . 2 - 433 91 GLU H H 8.82 . 1 - 434 91 GLU HA H 3.80 . 1 - 435 91 GLU HB2 H 2.15 . 1 - 436 91 GLU HB3 H 2.15 . 1 - 437 91 GLU HG2 H 2.24 . 1 - 438 91 GLU HG3 H 2.24 . 1 - 439 92 VAL H H 7.30 . 1 - 440 92 VAL HA H 4.66 . 1 - 441 92 VAL HB H 2.16 . 1 - 442 92 VAL HG1 H 0.85 . 2 - 443 92 VAL HG2 H 0.67 . 2 - 444 93 PRO HA H 4.17 . 1 - 445 93 PRO HB2 H 1.61 . 2 - 446 93 PRO HB3 H 2.28 . 2 - 447 93 PRO HG2 H 1.89 . 1 - 448 93 PRO HG3 H 1.89 . 1 - 449 93 PRO HD2 H 3.40 . 2 - 450 93 PRO HD3 H 3.78 . 2 - 451 94 TRP H H 8.06 . 1 - 452 94 TRP HA H 5.13 . 1 - 453 94 TRP HB2 H 2.41 . 2 - 454 94 TRP HB3 H 2.88 . 2 - 455 94 TRP HD1 H 7.06 . 1 - 456 94 TRP HE1 H 9.86 . 1 - 457 94 TRP HE3 H 7.85 . 1 - 458 94 TRP HZ2 H 7.44 . 1 - 459 94 TRP HZ3 H 7.36 . 1 - 460 94 TRP HH2 H 7.36 . 1 - 461 95 CYS H H 8.51 . 1 - 462 95 CYS HA H 6.12 . 1 - 463 95 CYS HB2 H 2.66 . 2 - 464 95 CYS HB3 H 3.12 . 2 - 465 96 PHE H H 9.26 . 1 - 466 96 PHE HA H 5.61 . 1 - 467 96 PHE HB2 H 2.60 . 2 - 468 96 PHE HB3 H 3.13 . 2 - 469 96 PHE HD1 H 6.68 . 1 - 470 96 PHE HD2 H 7.33 . 1 - 471 96 PHE HE1 H 6.91 . 1 - 472 96 PHE HE2 H 7.55 . 1 - 473 96 PHE HZ H 7.15 . 1 - 474 97 PHE H H 8.24 . 1 - 475 97 PHE HA H 4.88 . 1 - 476 97 PHE HB2 H 3.00 . 2 - 477 97 PHE HB3 H 3.39 . 2 - 478 97 PHE HD1 H 7.38 . 1 - 479 97 PHE HD2 H 7.38 . 1 - 480 97 PHE HE1 H 7.52 . 1 - 481 97 PHE HE2 H 7.52 . 1 - 482 97 PHE HZ H 7.48 . 1 - 483 98 PRO HA H 4.68 . 1 - 484 98 PRO HB2 H 2.04 . 1 - 485 98 PRO HB3 H 2.04 . 1 - 486 98 PRO HD2 H 3.95 . 2 - 487 98 PRO HD3 H 4.10 . 2 - 488 99 MET H H 9.01 . 1 - 489 99 MET HA H 4.71 . 1 - 490 100 SER H H 8.41 . 1 - 491 100 SER HA H 4.44 . 1 - 492 100 SER HB2 H 3.87 . 2 - 493 100 SER HB3 H 4.08 . 2 - 494 101 VAL H H 8.24 . 1 - 495 101 VAL HA H 4.36 . 1 - 496 101 VAL HB H 2.52 . 1 - 497 101 VAL HG1 H 0.93 . 2 - 498 101 VAL HG2 H 1.06 . 2 - 499 102 GLU H H 8.43 . 1 - 500 102 GLU HA H 4.09 . 1 - 501 102 GLU HB2 H 2.04 . 1 - 502 102 GLU HB3 H 2.04 . 1 - 503 102 GLU HG2 H 2.30 . 1 - 504 102 GLU HG3 H 2.30 . 1 - 505 103 ASP H H 8.33 . 1 - 506 103 ASP HA H 4.56 . 1 - 507 103 ASP HB2 H 2.67 . 1 - 508 103 ASP HB3 H 2.67 . 1 - 509 104 CYS H H 7.70 . 1 - 510 104 CYS HA H 4.39 . 1 - 511 104 CYS HB2 H 2.68 . 2 - 512 104 CYS HB3 H 3.14 . 2 - 513 105 HIS HA H 4.59 . 1 - 514 105 HIS HB2 H 3.26 . 2 - 515 105 HIS HB3 H 3.36 . 2 - 516 105 HIS HD2 H 7.39 . 1 - 517 105 HIS HE1 H 8.65 . 1 - 518 106 TYR H H 8.42 . 1 - 519 106 TYR HA H 4.70 . 1 - 520 106 TYR HB2 H 2.78 . 2 - 521 106 TYR HB3 H 3.63 . 2 - 522 106 TYR HD1 H 7.37 . 1 - 523 106 TYR HD2 H 7.37 . 1 - 524 106 TYR HE1 H 6.83 . 1 - 525 106 TYR HE2 H 6.83 . 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr2527.str.corr b/train_model/shifts/bmr2527.str.corr deleted file mode 100644 index 41f2276..0000000 --- a/train_model/shifts/bmr2527.str.corr +++ /dev/null @@ -1,545 +0,0 @@ -data_2527 - -#Corrected using PDB structure: 1PPEI -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.02 N/A N/A N/A N/A 0.10 -# -#bmr2527.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr2527.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.05 N/A N/A N/A N/A +/-0.13 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.868 N/A N/A N/A N/A 0.735 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.108 N/A N/A N/A N/A 0.293 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Two-Dimensional NMR Studies of Squash Family Inhibitors. Sequence-Specific -Proton Assignments and Secondary Structure of Reactive-Site Hydrolyzed Cucurbita - maxima Trypsin Inhibitor III -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Krishnamoorthi Ramaswamy . . - 2 Gong YuXi . . - 3 'Sun Lin' Chan-Lan . . - 4 VanderVelde David . . - - stop_ - - _BMRB_accession_number 2527 - _BMRB_flat_file_name bmr2527.str - _Entry_type revision - _Submission_date 1995-07-31 - _Accession_date 1996-03-25 - _Entry_origination BMRB - _NMR_STAR_version 2.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 135 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' - 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' - 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full -; - Krishnamoorthi, Ramaswamy, Gong, YuXi, Sun Lin, Chan-Lan, - VanderVelde, David, - "Two-Dimensional NMR Studies of Squash Family Inhibitors. - Sequence-Specific Proton Assignments and Secondary Structure of - Reactive-Site Hydrolyzed Cucurbita maxima Trypsin Inhibitor III," - Biochemistry 31 (3), 898-904 (1992). -; - _Citation_title -; -Two-Dimensional NMR Studies of Squash Family Inhibitors. Sequence-Specific -Proton Assignments and Secondary Structure of Reactive-Site Hydrolyzed Cucurbita - maxima Trypsin Inhibitor III -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Krishnamoorthi Ramaswamy . . - 2 Gong YuXi . . - 3 'Sun Lin' Chan-Lan . . - 4 VanderVelde David . . - - stop_ - - _Journal_abbreviation Biochemistry - _Journal_volume 31 - _Journal_issue 3 - _Page_first 898 - _Page_last 904 - _Year 1992 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_trypsin_inhibitor_CMTI-III - _Saveframe_category molecular_system - - _Mol_system_name 'trypsin inhibitor CMTI-III' - _Abbreviation_common ? - - loop_ - _Mol_system_component_name - _Mol_label - - 'trypsin inhibitor CMTI-III' $trypsin_inhibitor_CMTI-III - - stop_ - - _System_physical_state ? - _System_oligomer_state ? - _System_paramagnetic ? - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_trypsin_inhibitor_CMTI-III - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common 'trypsin inhibitor CMTI-III' - _Name_variant 'residues 6-29' - _Abbreviation_common ? - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 24 - _Mol_residue_sequence -; -ILMKCKKDSDCLAECVCLEH -GYCG -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 ILE 2 LEU 3 MET 4 LYS 5 CYS - 6 LYS 7 LYS 8 ASP 9 SER 10 ASP - 11 CYS 12 LEU 13 ALA 14 GLU 15 CYS - 16 VAL 17 CYS 18 LEU 19 GLU 20 HIS - 21 GLY 22 TYR 23 CYS 24 GLY - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-04-29 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PIR TIPU3 "trypsin inhibitor ITD III - winter squash" 82.76 29 100 100 2e-08 - SWISS-PROT P07853 "ITR4_CUCMA Trypsin inhibitors IV and III(CMTI-IV and CMTI-III)" 75.00 32 100 100 2e-08 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Genus - _Species - _Strain - _Tissue - - $trypsin_inhibitor_CMTI-III squash ? Cucurbita maxima generic seed - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - - $trypsin_inhibitor_CMTI-III 'not available' - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - ? ? ? ? - - stop_ - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_condition_set_one - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 4.71 . na - temperature 303 . K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chem_shift_reference_par_set_one - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Chem_shift_units - _Chem_shift_value - - H2O/HDO H ppm 4.71 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_assignment_data_set_one - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_one - - stop_ - - _Sample_conditions_label $sample_condition_set_one - _Chem_shift_reference_set_label $chem_shift_reference_par_set_one - _Mol_system_component_name 'trypsin inhibitor CMTI-III' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 ILE HA H 3.87 . 1 - 2 1 ILE HB H 1.97 . 1 - 3 1 ILE HG12 H 1.48 . 2 - 4 1 ILE HG13 H 1.21 . 2 - 5 1 ILE HG2 H 1.01 . 1 - 6 1 ILE HD1 H 0.93 . 1 - 7 2 LEU H H 8.44 . 1 - 8 2 LEU HA H 4.47 . 1 - 9 2 LEU HB2 H 1.51 . 1 - 10 2 LEU HB3 H 1.51 . 1 - 11 2 LEU HG H 1.46 . 1 - 12 2 LEU HD1 H 0.68 . 2 - 13 2 LEU HD2 H 0.63 . 2 - 14 3 MET H H 9.18 . 1 - 15 3 MET HA H 4.60 . 1 - 16 3 MET HB2 H 2.08 . 2 - 17 3 MET HB3 H 1.90 . 2 - 18 3 MET HG2 H 2.62 . 1 - 19 3 MET HG3 H 2.62 . 1 - 20 4 LYS H H 8.49 . 1 - 21 4 LYS HA H 4.69 . 1 - 22 4 LYS HB2 H 1.85 . 2 - 23 4 LYS HB3 H 1.75 . 2 - 24 4 LYS HG2 H 1.54 . 2 - 25 4 LYS HG3 H 1.38 . 2 - 26 4 LYS HD2 H 1.70 . 1 - 27 4 LYS HD3 H 1.70 . 1 - 28 4 LYS HE2 H 3.04 . 1 - 29 4 LYS HE3 H 3.04 . 1 - 30 5 CYS H H 8.08 . 1 - 31 5 CYS HA H 4.84 . 1 - 32 5 CYS HB2 H 3.22 . 2 - 33 5 CYS HB3 H 3.10 . 2 - 34 6 LYS H H 9.36 . 1 - 35 6 LYS HA H 4.43 . 1 - 36 6 LYS HB2 H 1.87 . 2 - 37 6 LYS HB3 H 1.76 . 2 - 38 6 LYS HG2 H 1.44 . 1 - 39 6 LYS HG3 H 1.44 . 1 - 40 6 LYS HD2 H 1.67 . 1 - 41 6 LYS HD3 H 1.67 . 1 - 42 6 LYS HE2 H 2.98 . 1 - 43 6 LYS HE3 H 2.98 . 1 - 44 7 LYS H H 8.07 . 1 - 45 7 LYS HA H 4.75 . 1 - 46 7 LYS HB2 H 1.99 . 2 - 47 7 LYS HB3 H 1.83 . 2 - 48 7 LYS HG2 H 1.40 . 2 - 49 7 LYS HG3 H 1.26 . 2 - 50 7 LYS HD2 H 1.66 . 1 - 51 7 LYS HD3 H 1.66 . 1 - 52 7 LYS HE2 H 2.99 . 1 - 53 7 LYS HE3 H 2.99 . 1 - 54 8 ASP H H 9.05 . 1 - 55 8 ASP HA H 4.14 . 1 - 56 8 ASP HB2 H 2.79 . 2 - 57 8 ASP HB3 H 2.71 . 2 - 58 9 SER H H 8.07 . 1 - 59 9 SER HA H 4.31 . 1 - 60 9 SER HB2 H 4.15 . 2 - 61 9 SER HB3 H 3.83 . 2 - 62 10 ASP H H 7.77 . 1 - 63 10 ASP HA H 4.62 . 1 - 64 10 ASP HB2 H 3.18 . 2 - 65 10 ASP HB3 H 3.00 . 2 - 66 11 CYS H H 7.72 . 1 - 67 11 CYS HA H 4.85 . 1 - 68 11 CYS HB2 H 3.02 . 2 - 69 11 CYS HB3 H 2.76 . 2 - 70 12 LEU H H 8.48 . 1 - 71 12 LEU HA H 4.28 . 1 - 72 12 LEU HB2 H 1.55 . 2 - 73 12 LEU HB3 H 1.70 . 2 - 74 12 LEU HG H 1.70 . 1 - 75 12 LEU HD1 H 0.95 . 2 - 76 12 LEU HD2 H 0.93 . 2 - 77 13 ALA H H 8.48 . 1 - 78 13 ALA HA H 3.99 . 1 - 79 13 ALA HB H 1.48 . 1 - 80 14 GLU H H 8.39 . 1 - 81 14 GLU HA H 4.40 . 1 - 82 14 GLU HB2 H 2.28 . 2 - 83 14 GLU HB3 H 2.17 . 2 - 84 14 GLU HG2 H 2.35 . 1 - 85 14 GLU HG3 H 2.35 . 1 - 86 15 CYS H H 8.50 . 1 - 87 15 CYS HA H 4.58 . 1 - 88 15 CYS HB2 H 3.42 . 2 - 89 15 CYS HB3 H 3.16 . 2 - 90 16 VAL H H 9.28 . 1 - 91 16 VAL HA H 4.38 . 1 - 92 16 VAL HB H 2.17 . 1 - 93 16 VAL HG1 H 0.82 . 2 - 94 16 VAL HG2 H 0.71 . 2 - 95 17 CYS H H 9.17 . 1 - 96 17 CYS HA H 4.86 . 1 - 97 17 CYS HB2 H 2.84 . 2 - 98 17 CYS HB3 H 2.44 . 2 - 99 18 LEU H H 8.36 . 1 - 100 18 LEU HA H 4.37 . 1 - 101 18 LEU HB2 H 1.78 . 2 - 102 18 LEU HB3 H 1.63 . 2 - 103 18 LEU HG H 1.73 . 1 - 104 18 LEU HD1 H 0.88 . 2 - 105 18 LEU HD2 H 0.78 . 2 - 106 19 GLU H H 8.57 . 1 - 107 19 GLU HA H 3.97 . 1 - 108 19 GLU HB2 H 1.98 . 2 - 109 19 GLU HB3 H 1.88 . 2 - 110 19 GLU HG2 H 2.12 . 2 - 111 19 GLU HG3 H 2.07 . 2 - 112 20 HIS H H 8.11 . 1 - 113 20 HIS HA H 4.64 . 1 - 114 20 HIS HB2 H 3.56 . 2 - 115 20 HIS HB3 H 3.37 . 2 - 116 20 HIS HD2 H 7.81 . 1 - 117 20 HIS HE1 H 8.55 . 1 - 118 21 GLY H H 8.37 . 1 - 119 21 GLY HA2 H 4.00 . 2 - 120 21 GLY HA3 H 3.78 . 2 - 121 22 TYR H H 6.82 . 1 - 122 22 TYR HA H 5.43 . 1 - 123 22 TYR HB2 H 2.94 . 2 - 124 22 TYR HB3 H 2.73 . 2 - 125 22 TYR HD1 H 6.88 . 1 - 126 22 TYR HD2 H 6.88 . 1 - 127 22 TYR HE1 H 6.73 . 1 - 128 22 TYR HE2 H 6.73 . 1 - 129 23 CYS H H 8.68 . 1 - 130 23 CYS HA H 5.32 . 1 - 131 23 CYS HB2 H 3.08 . 2 - 132 23 CYS HB3 H 2.92 . 2 - 133 24 GLY H H 9.63 . 1 - 134 24 GLY HA2 H 4.15 . 2 - 135 24 GLY HA3 H 3.82 . 2 - - stop_ - - loop_ - _Chem_shift_value_error - - .03 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr2539.str.corr b/train_model/shifts/bmr2539.str.corr deleted file mode 100644 index d00c09f..0000000 --- a/train_model/shifts/bmr2539.str.corr +++ /dev/null @@ -1,853 +0,0 @@ -data_2539 - -#Corrected using PDB structure: 1R69_ -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.03 N/A N/A N/A N/A -0.25 -# -#bmr2539.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr2539.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 N/A N/A N/A N/A +/-0.08 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.880 N/A N/A N/A N/A 0.645 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.107 N/A N/A N/A N/A 0.315 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Determination of the Nuclear Magnetic Resonance Solution Structure of the -DNA-binding Domain (Residues 1 to 69) of the 434 Repressor and Comparison with -the X-ray Crystal Structure -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Neri Dario . . - 2 Billeter Martin . . - 3 Wuthrich Kurt . . - - stop_ - - _BMRB_accession_number 2539 - _BMRB_flat_file_name bmr2539.str - _Entry_type revision - _Submission_date 1995-07-31 - _Accession_date 1996-03-25 - _Entry_origination BMRB - _NMR_STAR_version 2.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 417 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' - 1997-04-11 revision BMRB 'Corrections made to assigned chemical shift entries' - 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' - 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full -; - Neri, Dario, Billeter, Martin, Wuthrich, Kurt, - "Determination of the Nuclear Magnetic Resonance Solution Structure of - the DNA-binding Domain (Residues 1 to 69) of the 434 Repressor and - Comparison with the X-ray Crystal Structure," - J. Mol. Biol. 223, 743-767 (1992). -; - _Citation_title -; -Determination of the Nuclear Magnetic Resonance Solution Structure of the -DNA-binding Domain (Residues 1 to 69) of the 434 Repressor and Comparison with -the X-ray Crystal Structure -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Neri Dario . . - 2 Billeter Martin . . - 3 Wuthrich Kurt . . - - stop_ - - _Journal_abbreviation 'J. Mol. Biol.' - _Journal_volume 223 - _Page_first 743 - _Page_last 767 - _Year 1992 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_434_repressor - _Saveframe_category molecular_system - - _Mol_system_name '434 repressor' - _Abbreviation_common ? - - loop_ - _Mol_system_component_name - _Mol_label - - '434 repressor' $434_repressor - - stop_ - - _System_physical_state ? - _System_oligomer_state ? - _System_paramagnetic ? - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1R69 "434 Repressor (Amino-Terminal Domain) (R1-69)" . - PDB 1PER "L Chain L, Phage 434 Repressor (Amino-Terminal Domain, Residues 1 - 69) Complex With Or3 Operator Dna" . - PDB 1RPE "L Chain L, 434 Repressor (Amino-Terminal Domain) (Residues 1 - 69) Complex With Operator Or2" . - PDB 2OR1 "L Chain L, 434 Repressor (Amino-Terminal Domain) (R1-69) Complex With Operator OR1" . - PDB 1PRA "Repressor Protein From Bacteriophage 434 (Dna-Binding Domain, Residues 1-69) (Nmr, 20 Structures)" . - PDB 1R63 "Structural Role Of A Buried Salt Bridge In The 434 Repressor Dna-Binding Domain, Nmr, 20 Structures" . - PDB 2R63 "Structural Role Of A Buried Salt Bridge In The 434 Repressor Dna-Binding Domain, Nmr, 20 Structures" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_434_repressor - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common '434 repressor' - _Name_variant 'DNA-binding domain (residues 1-69)' - _Abbreviation_common ? - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 69 - _Mol_residue_sequence -; -SISSRVKSKRIQLGLNQAEL -AQKVGTTQQSIEQLENGKTK -RPRFLPELASALGVSVDWLL -NGTSDSNVR -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 SER 2 ILE 3 SER 4 SER 5 ARG - 6 VAL 7 LYS 8 SER 9 LYS 10 ARG - 11 ILE 12 GLN 13 LEU 14 GLY 15 LEU - 16 ASN 17 GLN 18 ALA 19 GLU 20 LEU - 21 ALA 22 GLN 23 LYS 24 VAL 25 GLY - 26 THR 27 THR 28 GLN 29 GLN 30 SER - 31 ILE 32 GLU 33 GLN 34 LEU 35 GLU - 36 ASN 37 GLY 38 LYS 39 THR 40 LYS - 41 ARG 42 PRO 43 ARG 44 PHE 45 LEU - 46 PRO 47 GLU 48 LEU 49 ALA 50 SER - 51 ALA 52 LEU 53 GLY 54 VAL 55 SER - 56 VAL 57 ASP 58 TRP 59 LEU 60 LEU - 61 ASN 62 GLY 63 THR 64 SER 65 ASP - 66 SER 67 ASN 68 VAL 69 ARG - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1R63 "Structural Role Of A Buried Salt Bridge InThe 434 Repressor Dna-Binding Domain, Nmr, 20Structures" 109.52 63 100 100 1e-27 - PDB 2R63 "Structural Role Of A Buried Salt Bridge InThe 434 Repressor Dna-Binding Domain, Nmr, 20Structures" 109.52 63 98 98 5e-27 - PDB 1PER "L Chain L, Phage 434 Repressor (Amino-TerminalDomain, Residues 1 - 69) Complex With Or3 Operator Dna" 100.00 69 100 100 5e-31 - PDB 1PRA "Repressor Protein From Bacteriophage 434(Dna-Binding Domain, Residues 1-69) (Nmr, 20Structures)" 100.00 69 100 100 1e-30 - PDB 1R69 "434 Repressor (Amino-Terminal Domain)(R1-69)" 100.00 69 100 100 5e-31 - PDB 1RPE "L Chain L, 434 Repressor (Amino-TerminalDomain) (Residues 1 - 69) Complex With Operator Or2" 100.00 69 100 100 5e-31 - PDB 2OR1 "L Chain L, 434 Repressor (Amino-TerminalDomain) (R1-69) Complex With Operator OR1" 100.00 69 100 100 5e-31 - EMBL CAA68301.1 "unnamed protein product [Bacteriophage434]" 72.63 95 100 100 5e-31 - GenBank AAD50896.1 "434-GCN4-linker [Cloning vector pLS3]" 50.00 138 100 100 5e-31 - GenBank AAA72530.1 "cI repressor" 32.86 210 100 100 5e-31 - PIR S32822 "repressor protein cI - phage 434" 32.86 210 100 100 5e-31 - PRF 1011238A "cI gene" 32.86 210 100 100 5e-31 - SWISS-PROT P16117 "RPC1_BP434 Repressor protein CI" 72.63 95 100 100 5e-31 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Genus - _Species - - ? ? ? ? ? - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - - $434_repressor 'not available' - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - ? ? ? ? - - stop_ - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_condition_set_one - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 5 . na - temperature 286 . K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chem_shift_reference_par_set_one - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Chem_shift_units - _Chem_shift_value - - TSP H ppm 0 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_assignment_data_set_one - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_one - - stop_ - - _Sample_conditions_label $sample_condition_set_one - _Chem_shift_reference_set_label $chem_shift_reference_par_set_one - _Mol_system_component_name '434 repressor' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 SER HA H 4.38 . 1 - 2 1 SER HB2 H 4.22 . 2 - 3 1 SER HB3 H 4.44 . 2 - 4 2 ILE H H 9.48 . 1 - 5 2 ILE HA H 4.05 . 1 - 6 2 ILE HB H 2.00 . 1 - 7 2 ILE HG12 H 1.07 . 2 - 8 2 ILE HG13 H 1.66 . 2 - 9 2 ILE HG2 H 1.07 . 1 - 10 2 ILE HD1 H 0.85 . 1 - 11 3 SER H H 7.77 . 1 - 12 3 SER HA H 3.89 . 1 - 13 3 SER HB2 H 3.93 . 2 - 14 3 SER HB3 H 4.12 . 2 - 15 4 SER H H 7.78 . 1 - 16 4 SER HA H 4.24 . 1 - 17 4 SER HB2 H 3.95 . 2 - 18 4 SER HB3 H 4.04 . 2 - 19 5 ARG H H 7.99 . 1 - 20 5 ARG HA H 4.15 . 1 - 21 5 ARG HB2 H 1.81 . 1 - 22 5 ARG HB3 H 1.45 . 1 - 23 5 ARG HG2 H 1.67 . 2 - 24 5 ARG HG3 H 1.16 . 2 - 25 5 ARG HD2 H 2.29 . 1 - 26 5 ARG HD3 H 2.29 . 1 - 27 5 ARG HE H 6.61 . 1 - 28 6 VAL H H 8.38 . 1 - 29 6 VAL HA H 3.50 . 1 - 30 6 VAL HB H 2.13 . 1 - 31 6 VAL HG1 H 1.13 . 1 - 32 6 VAL HG2 H 1.14 . 1 - 33 7 LYS H H 7.74 . 1 - 34 7 LYS HA H 4.08 . 1 - 35 7 LYS HB2 H 1.75 . 1 - 36 7 LYS HB3 H 1.87 . 1 - 37 7 LYS HG2 H 1.47 . 1 - 38 7 LYS HG3 H 1.47 . 1 - 39 7 LYS HD2 H 1.71 . 1 - 40 7 LYS HD3 H 1.71 . 1 - 41 7 LYS HE2 H 2.95 . 1 - 42 7 LYS HE3 H 2.95 . 1 - 43 8 SER H H 8.22 . 1 - 44 8 SER HA H 4.19 . 1 - 45 8 SER HB2 H 4.13 . 1 - 46 8 SER HB3 H 4.13 . 1 - 47 9 LYS H H 8.29 . 1 - 48 9 LYS HA H 4.35 . 1 - 49 9 LYS HB2 H 2.07 . 2 - 50 9 LYS HB3 H 2.32 . 2 - 51 9 LYS HG2 H 1.61 . 2 - 52 9 LYS HG3 H 1.68 . 2 - 53 9 LYS HD2 H 1.81 . 1 - 54 9 LYS HD3 H 1.81 . 1 - 55 9 LYS HE2 H 2.55 . 2 - 56 9 LYS HE3 H 2.81 . 2 - 57 10 ARG H H 9.02 . 1 - 58 10 ARG HA H 3.77 . 1 - 59 10 ARG HB2 H 1.75 . 1 - 60 10 ARG HB3 H 2.29 . 1 - 61 10 ARG HG2 H 2.07 . 2 - 62 10 ARG HG3 H 1.26 . 2 - 63 10 ARG HD2 H 2.81 . 1 - 64 10 ARG HD3 H 2.81 . 1 - 65 10 ARG HE H 11.82 . 1 - 66 11 ILE H H 8.34 . 1 - 67 11 ILE HA H 3.87 . 1 - 68 11 ILE HB H 1.98 . 1 - 69 11 ILE HG12 H 1.22 . 2 - 70 11 ILE HG13 H 1.87 . 2 - 71 11 ILE HG2 H 0.98 . 1 - 72 11 ILE HD1 H 0.93 . 1 - 73 12 GLN H H 8.27 . 1 - 74 12 GLN HA H 4.09 . 1 - 75 12 GLN HB2 H 2.36 . 1 - 76 12 GLN HB3 H 2.36 . 1 - 77 12 GLN HG2 H 2.64 . 2 - 78 12 GLN HG3 H 2.38 . 2 - 79 12 GLN HE21 H 7.58 . 1 - 80 12 GLN HE22 H 7.04 . 1 - 81 13 LEU H H 7.91 . 1 - 82 13 LEU HA H 4.30 . 1 - 83 13 LEU HB2 H 1.93 . 2 - 84 13 LEU HB3 H 1.66 . 2 - 85 13 LEU HG H 1.93 . 1 - 86 13 LEU HD1 H 0.98 . 1 - 87 13 LEU HD2 H 0.93 . 1 - 88 14 GLY H H 8.13 . 1 - 89 14 GLY HA2 H 4.05 . 1 - 90 14 GLY HA3 H 3.93 . 1 - 91 15 LEU H H 7.54 . 1 - 92 15 LEU HA H 4.88 . 1 - 93 15 LEU HB2 H 1.71 . 1 - 94 15 LEU HB3 H 1.49 . 1 - 95 15 LEU HG H 1.61 . 1 - 96 15 LEU HD1 H 0.83 . 1 - 97 15 LEU HD2 H 0.81 . 1 - 98 16 ASN H H 9.38 . 1 - 99 16 ASN HA H 4.79 . 1 - 100 16 ASN HB2 H 3.48 . 1 - 101 16 ASN HB3 H 2.92 . 1 - 102 16 ASN HD21 H 7.50 . 1 - 103 16 ASN HD22 H 7.03 . 1 - 104 17 GLN H H 8.96 . 1 - 105 17 GLN HA H 3.67 . 1 - 106 17 GLN HB2 H 2.28 . 1 - 107 17 GLN HB3 H 1.71 . 1 - 108 17 GLN HG2 H 2.09 . 1 - 109 17 GLN HG3 H 2.65 . 1 - 110 17 GLN HE21 H 7.81 . 1 - 111 17 GLN HE22 H 7.33 . 1 - 112 18 ALA H H 8.46 . 1 - 113 18 ALA HA H 3.87 . 1 - 114 18 ALA HB H 1.51 . 1 - 115 19 GLU H H 9.05 . 1 - 116 19 GLU HA H 4.06 . 1 - 117 19 GLU HB2 H 2.26 . 1 - 118 19 GLU HB3 H 1.93 . 1 - 119 19 GLU HG2 H 2.62 . 2 - 120 19 GLU HG3 H 1.93 . 2 - 121 20 LEU H H 8.22 . 1 - 122 20 LEU HA H 4.08 . 1 - 123 20 LEU HB2 H 1.23 . 1 - 124 20 LEU HB3 H 1.93 . 1 - 125 20 LEU HG H 1.49 . 1 - 126 20 LEU HD1 H 0.87 . 1 - 127 20 LEU HD2 H 0.91 . 1 - 128 21 ALA H H 8.40 . 1 - 129 21 ALA HA H 3.42 . 1 - 130 21 ALA HB H 1.28 . 1 - 131 22 GLN H H 7.94 . 1 - 132 22 GLN HA H 4.11 . 1 - 133 22 GLN HB2 H 2.22 . 1 - 134 22 GLN HB3 H 2.22 . 1 - 135 22 GLN HG2 H 2.46 . 2 - 136 22 GLN HG3 H 2.54 . 2 - 137 22 GLN HE21 H 7.55 . 1 - 138 22 GLN HE22 H 6.91 . 1 - 139 23 LYS H H 7.67 . 1 - 140 23 LYS HA H 4.09 . 1 - 141 23 LYS HB2 H 1.94 . 2 - 142 23 LYS HB3 H 1.98 . 2 - 143 23 LYS HG2 H 1.61 . 2 - 144 23 LYS HG3 H 1.67 . 2 - 145 23 LYS HD2 H 1.72 . 1 - 146 23 LYS HD3 H 1.72 . 1 - 147 23 LYS HE2 H 3.12 . 2 - 148 23 LYS HE3 H 3.02 . 2 - 149 24 VAL H H 7.83 . 1 - 150 24 VAL HA H 3.73 . 1 - 151 24 VAL HB H 1.93 . 1 - 152 24 VAL HG1 H 0.72 . 1 - 153 24 VAL HG2 H 0.85 . 1 - 154 25 GLY H H 7.96 . 1 - 155 25 GLY HA2 H 4.14 . 1 - 156 25 GLY HA3 H 3.89 . 1 - 157 26 THR H H 7.73 . 1 - 158 26 THR HA H 4.83 . 1 - 159 26 THR HB H 3.29 . 1 - 160 26 THR HG2 H 0.45 . 1 - 161 27 THR H H 8.31 . 1 - 162 27 THR HA H 4.60 . 1 - 163 27 THR HB H 4.72 . 1 - 164 27 THR HG2 H 1.30 . 1 - 165 28 GLN H H 9.44 . 1 - 166 28 GLN HA H 3.58 . 1 - 167 28 GLN HB2 H 2.12 . 2 - 168 28 GLN HB3 H 2.03 . 2 - 169 28 GLN HG2 H 2.13 . 2 - 170 28 GLN HG3 H 2.25 . 2 - 171 28 GLN HE21 H 7.58 . 1 - 172 28 GLN HE22 H 7.00 . 1 - 173 29 GLN H H 8.84 . 1 - 174 29 GLN HA H 4.03 . 1 - 175 29 GLN HB2 H 2.00 . 2 - 176 29 GLN HB3 H 2.13 . 2 - 177 29 GLN HG2 H 2.47 . 1 - 178 29 GLN HG3 H 2.47 . 1 - 179 29 GLN HE21 H 7.68 . 1 - 180 29 GLN HE22 H 6.97 . 1 - 181 30 SER H H 7.99 . 1 - 182 30 SER HA H 4.35 . 1 - 183 30 SER HB2 H 4.24 . 1 - 184 30 SER HB3 H 4.03 . 1 - 185 31 ILE H H 7.48 . 1 - 186 31 ILE HA H 3.98 . 1 - 187 31 ILE HB H 2.33 . 1 - 188 31 ILE HG12 H 1.19 . 2 - 189 31 ILE HG13 H 1.71 . 2 - 190 31 ILE HG2 H 0.91 . 1 - 191 31 ILE HD1 H 0.50 . 1 - 192 32 GLU H H 8.51 . 1 - 193 32 GLU HA H 4.01 . 1 - 194 32 GLU HB2 H 2.13 . 2 - 195 32 GLU HB3 H 2.25 . 2 - 196 32 GLU HG2 H 2.25 . 2 - 197 32 GLU HG3 H 2.32 . 2 - 198 33 GLN H H 8.48 . 1 - 199 33 GLN HA H 4.18 . 1 - 200 33 GLN HB2 H 2.09 . 2 - 201 33 GLN HB3 H 2.16 . 2 - 202 33 GLN HG2 H 2.46 . 2 - 203 33 GLN HG3 H 2.68 . 2 - 204 33 GLN HE21 H 7.52 . 1 - 205 33 GLN HE22 H 6.95 . 1 - 206 34 LEU H H 7.55 . 1 - 207 34 LEU HA H 4.41 . 1 - 208 34 LEU HB2 H 1.81 . 1 - 209 34 LEU HB3 H 2.31 . 1 - 210 34 LEU HG H 1.58 . 1 - 211 34 LEU HD1 H 0.91 . 1 - 212 34 LEU HD2 H 1.04 . 1 - 213 35 GLU H H 8.80 . 1 - 214 35 GLU HA H 3.95 . 1 - 215 35 GLU HB2 H 1.97 . 1 - 216 35 GLU HB3 H 2.08 . 1 - 217 35 GLU HG2 H 2.71 . 1 - 218 35 GLU HG3 H 2.71 . 1 - 219 36 ASN H H 8.35 . 1 - 220 36 ASN HA H 4.88 . 1 - 221 36 ASN HB2 H 2.99 . 1 - 222 36 ASN HB3 H 2.99 . 1 - 223 36 ASN HD21 H 7.64 . 1 - 224 36 ASN HD22 H 6.89 . 1 - 225 37 GLY H H 7.60 . 1 - 226 37 GLY HA2 H 4.25 . 2 - 227 37 GLY HA3 H 4.02 . 2 - 228 38 LYS H H 8.36 . 1 - 229 38 LYS HA H 4.28 . 1 - 230 38 LYS HB2 H 1.88 . 2 - 231 38 LYS HB3 H 1.99 . 2 - 232 38 LYS HG2 H 1.39 . 2 - 233 38 LYS HG3 H 1.54 . 2 - 234 38 LYS HD2 H 1.68 . 1 - 235 38 LYS HD3 H 1.68 . 1 - 236 38 LYS HE2 H 3.02 . 1 - 237 38 LYS HE3 H 3.02 . 1 - 238 39 THR H H 7.67 . 1 - 239 39 THR HA H 4.42 . 1 - 240 39 THR HB H 3.89 . 1 - 241 39 THR HG2 H 1.07 . 1 - 242 40 LYS H H 8.57 . 1 - 243 40 LYS HA H 4.26 . 1 - 244 40 LYS HB2 H 1.77 . 2 - 245 40 LYS HB3 H 1.87 . 2 - 246 40 LYS HG2 H 1.42 . 2 - 247 40 LYS HG3 H 1.51 . 2 - 248 40 LYS HE2 H 3.06 . 1 - 249 40 LYS HE3 H 3.06 . 1 - 250 41 ARG H H 8.30 . 1 - 251 41 ARG HA H 4.51 . 1 - 252 41 ARG HB2 H 1.64 . 2 - 253 41 ARG HB3 H 1.80 . 2 - 254 41 ARG HG2 H 1.43 . 2 - 255 41 ARG HG3 H 1.48 . 2 - 256 41 ARG HD2 H 3.16 . 1 - 257 41 ARG HD3 H 3.16 . 1 - 258 41 ARG HE H 7.30 . 1 - 259 42 PRO HA H 4.32 . 1 - 260 42 PRO HB2 H 1.56 . 1 - 261 42 PRO HB3 H 0.43 . 1 - 262 42 PRO HG2 H 1.36 . 2 - 263 42 PRO HG3 H 1.60 . 2 - 264 42 PRO HD2 H 3.28 . 2 - 265 42 PRO HD3 H 3.34 . 2 - 266 43 ARG H H 9.13 . 1 - 267 43 ARG HA H 4.16 . 1 - 268 43 ARG HB2 H 1.96 . 1 - 269 43 ARG HB3 H 1.96 . 1 - 270 43 ARG HG2 H 1.81 . 1 - 271 43 ARG HG3 H 1.81 . 1 - 272 43 ARG HD2 H 3.32 . 1 - 273 43 ARG HD3 H 3.32 . 1 - 274 43 ARG HE H 7.37 . 1 - 275 44 PHE H H 6.32 . 1 - 276 44 PHE HA H 5.28 . 1 - 277 44 PHE HB2 H 3.73 . 1 - 278 44 PHE HB3 H 2.90 . 1 - 279 44 PHE HD1 H 7.35 . 1 - 280 44 PHE HD2 H 7.35 . 1 - 281 44 PHE HE1 H 7.41 . 1 - 282 44 PHE HE2 H 7.41 . 1 - 283 44 PHE HZ H 7.18 . 1 - 284 45 LEU H H 7.29 . 1 - 285 45 LEU HA H 4.08 . 1 - 286 45 LEU HB2 H 1.88 . 2 - 287 45 LEU HB3 H 1.71 . 2 - 288 45 LEU HG H 1.71 . 1 - 289 45 LEU HD1 H 0.95 . 1 - 290 45 LEU HD2 H 0.88 . 1 - 291 46 PRO HA H 4.15 . 1 - 292 46 PRO HB2 H 1.94 . 2 - 293 46 PRO HB3 H 2.40 . 2 - 294 46 PRO HG2 H 1.73 . 2 - 295 46 PRO HG3 H 2.32 . 2 - 296 46 PRO HD2 H 3.80 . 1 - 297 46 PRO HD3 H 3.87 . 1 - 298 47 GLU H H 8.92 . 1 - 299 47 GLU HA H 4.19 . 1 - 300 47 GLU HB2 H 2.45 . 1 - 301 47 GLU HB3 H 2.22 . 1 - 302 47 GLU HG2 H 2.78 . 2 - 303 47 GLU HG3 H 2.39 . 2 - 304 48 LEU H H 8.81 . 1 - 305 48 LEU HA H 4.18 . 1 - 306 48 LEU HB2 H 1.71 . 1 - 307 48 LEU HB3 H 2.29 . 1 - 308 48 LEU HG H 1.71 . 1 - 309 48 LEU HD1 H 1.02 . 1 - 310 48 LEU HD2 H 1.02 . 1 - 311 49 ALA H H 8.62 . 1 - 312 49 ALA HA H 3.87 . 1 - 313 49 ALA HB H 1.56 . 1 - 314 50 SER H H 7.90 . 1 - 315 50 SER HA H 4.31 . 1 - 316 50 SER HB2 H 4.02 . 1 - 317 50 SER HB3 H 4.02 . 1 - 318 51 ALA H H 8.15 . 1 - 319 51 ALA HA H 4.13 . 1 - 320 51 ALA HB H 1.39 . 1 - 321 52 LEU H H 7.79 . 1 - 322 52 LEU HA H 4.31 . 1 - 323 52 LEU HB2 H 1.98 . 1 - 324 52 LEU HB3 H 1.63 . 1 - 325 52 LEU HG H 1.61 . 1 - 326 52 LEU HD1 H 1.02 . 1 - 327 52 LEU HD2 H 0.82 . 1 - 328 53 GLY H H 7.91 . 1 - 329 53 GLY HA2 H 3.95 . 1 - 330 53 GLY HA3 H 3.95 . 1 - 331 54 VAL H H 8.09 . 1 - 332 54 VAL HA H 4.76 . 1 - 333 54 VAL HB H 2.29 . 1 - 334 54 VAL HG1 H 0.45 . 1 - 335 54 VAL HG2 H 1.02 . 1 - 336 55 SER H H 8.41 . 1 - 337 55 SER HA H 4.82 . 1 - 338 55 SER HB2 H 4.05 . 1 - 339 55 SER HB3 H 4.45 . 1 - 340 56 VAL H H 9.04 . 1 - 341 56 VAL HA H 3.57 . 1 - 342 56 VAL HB H 2.09 . 1 - 343 56 VAL HG1 H 1.00 . 1 - 344 56 VAL HG2 H 1.07 . 1 - 345 57 ASP H H 8.41 . 1 - 346 57 ASP HA H 4.35 . 1 - 347 57 ASP HB2 H 2.65 . 2 - 348 57 ASP HB3 H 2.74 . 2 - 349 58 TRP H H 8.51 . 1 - 350 58 TRP HA H 4.09 . 1 - 351 58 TRP HB2 H 3.34 . 1 - 352 58 TRP HB3 H 3.44 . 1 - 353 58 TRP HD1 H 7.22 . 1 - 354 58 TRP HE1 H 10.35 . 1 - 355 58 TRP HE3 H 7.36 . 1 - 356 58 TRP HZ2 H 7.61 . 1 - 357 58 TRP HZ3 H 6.83 . 1 - 358 58 TRP HH2 H 7.29 . 1 - 359 59 LEU H H 8.04 . 1 - 360 59 LEU HA H 3.53 . 1 - 361 59 LEU HB2 H 2.25 . 1 - 362 59 LEU HB3 H 1.34 . 1 - 363 59 LEU HG H 2.08 . 1 - 364 59 LEU HD1 H 0.91 . 1 - 365 59 LEU HD2 H 0.98 . 1 - 366 60 LEU H H 8.41 . 1 - 367 60 LEU HA H 4.01 . 1 - 368 60 LEU HB2 H 1.80 . 1 - 369 60 LEU HB3 H 1.42 . 1 - 370 60 LEU HG H 1.73 . 1 - 371 60 LEU HD1 H 0.86 . 1 - 372 60 LEU HD2 H 0.85 . 1 - 373 61 ASN H H 8.43 . 1 - 374 61 ASN HA H 4.89 . 1 - 375 61 ASN HB2 H 2.73 . 1 - 376 61 ASN HB3 H 2.73 . 1 - 377 61 ASN HD21 H 7.76 . 1 - 378 61 ASN HD22 H 7.06 . 1 - 379 62 GLY H H 8.52 . 1 - 380 62 GLY HA2 H 3.66 . 2 - 381 62 GLY HA3 H 3.05 . 2 - 382 63 THR H H 7.91 . 1 - 383 63 THR HA H 4.41 . 1 - 384 63 THR HB H 4.25 . 1 - 385 63 THR HG2 H 1.30 . 1 - 386 64 SER H H 8.67 . 1 - 387 64 SER HA H 4.59 . 1 - 388 64 SER HB2 H 3.95 . 2 - 389 64 SER HB3 H 3.98 . 2 - 390 65 ASP H H 8.57 . 1 - 391 65 ASP HA H 4.70 . 1 - 392 65 ASP HB2 H 2.71 . 1 - 393 65 ASP HB3 H 2.71 . 1 - 394 66 SER H H 8.43 . 1 - 395 66 SER HA H 4.44 . 1 - 396 66 SER HB2 H 3.84 . 2 - 397 66 SER HB3 H 3.91 . 2 - 398 67 ASN H H 8.58 . 1 - 399 67 ASN HA H 4.76 . 1 - 400 67 ASN HB2 H 2.80 . 1 - 401 67 ASN HB3 H 2.80 . 1 - 402 67 ASN HD21 H 7.73 . 1 - 403 67 ASN HD22 H 7.00 . 1 - 404 68 VAL H H 8.08 . 1 - 405 68 VAL HA H 4.12 . 1 - 406 68 VAL HB H 2.12 . 1 - 407 68 VAL HG1 H 0.95 . 1 - 408 68 VAL HG2 H 0.95 . 1 - 409 69 ARG H H 8.10 . 1 - 410 69 ARG HA H 4.23 . 1 - 411 69 ARG HB2 H 1.76 . 2 - 412 69 ARG HB3 H 1.90 . 2 - 413 69 ARG HG2 H 1.58 . 1 - 414 69 ARG HG3 H 1.58 . 1 - 415 69 ARG HD2 H 3.23 . 1 - 416 69 ARG HD3 H 3.23 . 1 - 417 69 ARG HE H 7.26 . 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr2542.str.corr b/train_model/shifts/bmr2542.str.corr deleted file mode 100644 index ba5b5b9..0000000 --- a/train_model/shifts/bmr2542.str.corr +++ /dev/null @@ -1,919 +0,0 @@ -data_2542 - -#Corrected using PDB structure: 1WQQ_ -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -#112 W N 114.78 126.91 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A N/A N/A N/A -2.32 N/A -# -#bmr2542.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr2542.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A -2.32 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A N/A N/A N/A +/-0.37 N/A -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A N/A N/A N/A 0.856 N/A -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A N/A N/A N/A 2.099 N/A -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -1H and 15N NMR Study of Human Lysozyme -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Ohkubo Tadayasu . . - 2 Taniyama Yoshio . . - 3 Kikuchi Masakazu . . - - stop_ - - _BMRB_accession_number 2542 - _BMRB_flat_file_name bmr2542.str - _Entry_type revision - _Submission_date 1995-07-31 - _Accession_date 1996-04-13 - _Entry_origination BMRB - _NMR_STAR_version 2.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '15N chemical shifts' 148 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' - 1996-04-13 revision BMRB 'Link to the Protein Data Bank added' - 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' - 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full -; - Ohkubo, Tadayasu, Taniyama, Yoshio, Kikuchi, Masakazu, - "1H and 15N NMR Study of Human Lysozyme," - J. Biochem. 110 (6), 1022-1029 (1991). -; - _Citation_title -; -1H and 15N NMR Study of Human Lysozyme -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Ohkubo Tadayasu . . - 2 Taniyama Yoshio . . - 3 Kikuchi Masakazu . . - - stop_ - - _Journal_abbreviation 'J. Biochem.' - _Journal_volume 110 - _Journal_issue 6 - _Page_first 1022 - _Page_last 1029 - _Year 1991 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_lysozyme - _Saveframe_category molecular_system - - _Mol_system_name lysozyme - _Abbreviation_common ? - - loop_ - _Mol_system_component_name - _Mol_label - - lysozyme $lysozyme - - stop_ - - _System_physical_state ? - _System_oligomer_state ? - _System_paramagnetic ? - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1C43 "A Chain A, Mutant Human Lysozyme With Foreign N-Terminal Residues" . - PDB 1C45 "A Chain A, Mutant Human Lysozyme With Foreign N-Terminal Residues" . - PDB 1OUF "Contribution Of Hydrophobic Residues To The Stability Of Human Lysozyme: X-Ray Structure Of The V130a Mutant" . - PDB 1RE2 "A Chain A, Human Lysozyme Labelled With Two 2',3'-Epoxypropyl Beta- Glycoside Of N-Acetyllactosamine" . - PDB 1REM "Human Lysozyme With Man-B1,4-Glcnac Covalently Attached To Asp53" . - PDB 1REY "Human Lysozyme-N,N'-Diacetylchitobiose Complex" . - PDB 1REZ "Human Lysozyme-N-Acetyllactosamine Complex" . - PDB 1LZS "A Chain A, Lysozyme (Lz604) (E.C.3.2.1.17) Complexed With N-Acetylchitose Oligomers" . - PDB 1C7P "A Chain A, Crystal Structure Of Mutant Human Lysozyme With Four Extra Residues (Eaea) At The N-Terminal" . - PDB 1C46 "A Chain A, Mutant Human Lysozyme With Foreign N-Terminal Residues" . - PDB 1JSF "Full-Matrix Least-Squares Refinement Of Human Lysozyme" . - PDB 1REX "Native Human Lysozyme" . - PDB 1LZ1 "Lysozyme (E.C.3.2.1.17)" . - PDB 1LZR "Lysozyme (Lz406) (E.C.3.2.1.17) Complexed With Tetra-Acetyl-Chitotetraose" . - PDB 2HEA "Contribution Of Water Molecules In The Interior Of A Protein To The Conformational Stability" . - PDB 1JKC "Human Lysozyme Mutant With Trp 109 Replaced By Phe" . - PDB 2HEB "Contribution Of Water Molecules In The Interior Of A Protein To The Conformational Stability" . - PDB 1LHL "Lysozyme (E.C.3.2.1.17) Mutant With Ala 47 Replaced By Proline (A47p)" . - PDB 134L "Lysozyme (E.C.3.2.1.17) Mutant With Arg 115 Replaced By Glu (R115e)" . - PDB 133L "Lysozyme (E.C.3.2.1.17) Mutant With Arg 115 Replaced By His (R115h)" . - PDB 1OUA "Contribution Of Hydrophobic Residues To The Stability Of Human Lysozyme: X-Ray Structure Of The I56t Mutant" . - PDB 1LOZ "Amyloidogenic Variant (I56t) Variant Of Human Lysozyme" . - PDB 1TDY "Lysozyme (E.C.3.2.1.17) Mutant With Tyr 63 Replaced By Trp (Y63W)" . - PDB 1GF8 "A Chain A, Crystal Structure Of Mutant Human Lysozyme Substituted At The Surface Positions" . - PDB 1GE3 "A Chain A, Crystal Structure Of Mutant Human Lysozyme Substituted At Left-Handed Helical Positions" . - PDB 1GE1 "A Chain A, Crystal Structure Of Mutant Human Lysozyme Substituted At Left-Handed Helical Positions" . - PDB 1GDX "A Chain A, Crystal Structure Of Mutant Human Lysozyme Substituted At Left-Handed Helical Positions" . - PDB 1B7S "Verification Of Spmp Using Mutant Human Lysozymes" . - PDB 2MEG "Changes In Conformational Stability Of A Series Of Mutant Human Lysozymes At Constant Positions" . - PDB 1JKB "Human Lysozyme Mutant With Glu 35 Replaced By Ala" . - PDB 1GE0 "A Chain A, Crystal Structure Of Mutant Human Lysozyme Substituted At Left-Handed Helical Positions" . - PDB 1CKG "A Chain A, T52v Mutant Human Lysozyme" . - PDB 1CKH "A Chain A, T70v Mutant Human Lysozyme" . - PDB 1CKF "A Chain A, T52a Mutant Human Lysozyme" . - PDB 1CKD "A Chain A, T43v Mutant Human Lysozyme" . - PDB 1CKC "A Chain A, T43a Mutant Human Lysozyme" . - PDB 1CJ9 "A Chain A, T40v Mutant Human Lysozyme" . - PDB 1CJ8 "A Chain A, T40a Mutant Human Lysozyme" . - PDB 1CJ7 "A Chain A, T11v Mutant Human Lysozyme" . - PDB 1CJ6 "A Chain A, T11a Mutant Human Lysozyme" . - PDB 1BB5 "A Chain A, Human Lysozyme Mutant A96l Complexed With Chitotriose" . - PDB 1BB3 "A Chain A, Human Lysozyme Mutant A96l" . - PDB 2MEI "Contribution Of Hydrophobic Effect To The Conformational Stability Of Human Lysozyme" . - PDB 2MEH "Contribution Of Hydrophobic Effect To The Conformational Stability Of Human Lysozyme" . - PDB 2HEF "Contribution Of Water Molecules In The Interior Of A Protein To The Conformational Stability" . - PDB 2HED "Contribution Of Water Molecules In The Interior Of A Protein To The Conformational Stability" . - PDB 2HEC "Contribution Of Water Molecules In The Interior Of A Protein To The Conformational Stability" . - PDB 1LHK "Lysozyme (E.C.3.2.1.17) Mutant With Asp 91 Replaced By Pro (D91p)" . - PDB 1GE4 "A Chain A, Crystal Structure Of Mutant Human Lysozyme Substituted At Left-Handed Helical Positions" . - PDB 1B7O "A Chain A, Verification Of Spmp Using Mutant Human Lysozymes" . - PDB 1B7N "A Chain A, Verification Of Spmp Using Mutant Human Lysozymes" . - PDB 2HEE "Contribution Of Water Molecules In The Interior Of A Protein To The Conformational Stability" . - PDB 1TBY "Lysozyme (E.C.3.2.1.17) Mutant With Tyr 63 Replaced By Leu (Y63L)" . - PDB 1D6P "A Chain A, Human Lysozyme L63 Mutant Labelled With 2',3'-Epoxypropyl N, N'-Diacetylchitobiose" . - PDB 1B7Q "A Chain A, Verification Of Spmp Using Mutant Human Lysozymes" . - PDB 1LHJ "Lysozyme (E.C.3.2.1.17) Mutant With Pro 103 Replaced By Gly (P103g)" . - PDB 1LHI "Lysozyme (E.C.3.2.1.17) Mutant With Pro 71 Replaced By Gly (P71g)" . - PDB 207L "A Chain A, Mutant Human Lysozyme C77a" . - PDB 1HNL "Lysozyme (E.C.3.2.1.17) Mutant With Cys 77 Replaced By Ala (C77a) Complexed With Glutathione" . - PDB 208L "A Chain A, Mutant Human Lysozyme C77a" . - PDB 1LZ4 "Lysozyme (E.C.3.2.1.17) Mutant With Cys 77 Replaced By Ala (C77a)" . - PDB 1TAY "Lysozyme (E.C.3.2.1.17) Mutant With Tyr 63 Replaced By Ala (Y63A)" . - PDB 1GE2 "A Chain A, Crystal Structure Of Mutant Human Lysozyme Substituted At Left-Handed Helical Positions" . - PDB 1B7P "A Chain A, Verification Of Spmp Using Mutant Human Lysozymes" . - PDB 1LHH "Lysozyme (E.C.3.2.1.17) Mutant With Val 110 Replaced By Pro (V110p)" . - PDB 1INU "A Chain A, Crystal Structure Of Mutant Human Lysozyme Substituted At The Surface Positions" . - PDB 1GFK "A Chain A, Crystal Structure Of Mutant Human Lysozyme Substituted At The Surface Positions" . - PDB 1GFJ "A Chain A, Crystal Structure Of Mutant Human Lysozyme Substituted At The Surface Positions" . - PDB 1GFG "A Chain A, Crystal Structure Of Mutant Human Lysozyme Substituted At The Surface Positions" . - PDB 1GFE "A Chain A, Crystal Structure Of Mutant Human Lysozyme Substituted At The Surface Positions" . - PDB 1GFA "A Chain A, Crystal Structure Of Mutant Human Lysozyme Substituted At The Surface Positions" . - PDB 1GFV "A Chain A, Crystal Structure Of Mutant Human Lysozyme Substituted At The Surface Positions" . - PDB 1GFU "A Chain A, Crystal Structure Of Mutant Human Lysozyme Substituted At The Surface Positions" . - PDB 1GFR "A Chain A, Crystal Structure Of Mutant Human Lysozyme Substituted At The Surface Positions" . - PDB 1GDW "A Chain A, Crystal Structure Of Mutant Human Lysozyme Substituted At Left-Handed Helical Positions" . - PDB 1GBO "A Chain A, Crystal Structure Of Mutant Human Lysozyme Substituted At The Surface Positions" . - PDB 1GB5 "A Chain A, Crystal Structure Of Mutant Human Lysozyme Substituted At The Surface Positions" . - PDB 1GAY "A Chain A, Crystal Structure Of Mutant Human Lysozyme Substituted At The Surface Positions" . - PDB 1B7R "A Chain A, Verification Of Spmp Using Mutant Human Lysozymes" . - PDB 1DI3 "A Chain A, Role Of Amino Acid Residues At Turns In The Conformational Stability And Folding Of Human Lysozyme" . - PDB 1LYY "Amyloidogenic Variant (Asp67his) Of Human Lysozyme" . - PDB 2MED "Contribution Of Hydrophobic Effect To The Conformational Stability Of Human Lysozyme" . - PDB 1D6Q "A Chain A, Human Lysozyme E102 Mutant Labelled With 2',3'-Epoxypropyl Glycoside Of N-Acetyllactosamine" . - PDB 1JKA "Human Lysozyme Mutant With Glu 35 Replaced By Asp" . - PDB 2MEC "A Chain A, Changes In Conformational Stability Of A Series Of Mutant Human Lysozymes At Constant Positions" . - PDB 2MEF "Contribution Of Hydrophobic Effect To The Conformational Stability Of Human Lysozyme" . - PDB 1B5Z "A Chain A, Contribution Of Hydrogen Bonds To The Conformational Stability Of Human Lysozyme: Calorimetry And X-Ray Analysis Of Six Ser->ala Mutants" . - PDB 1B5X "A Chain A, Contribution Of Hydrogen Bonds To The Conformational Stability Of Human Lysozyme: Calorimetry And X-Ray Analysis Of Six Ser->ala Mutants" . - PDB 1B5U "A Chain A, Contribution Of Hydrogen Bonds To The Conformational Stability Of Human Lysozyme: Calorimetry And X-Ray Analysis Of Six Ser->ala Mutant" . - PDB 1B5V "A Chain A, Contribution Of Hydrogen Bonds To The Conformational Stability Of Human Lysozyme: Calorimetry And X-Ray Analysis Of Six Ser->ala Mutants" . - PDB 1B5W "A Chain A, Contribution Of Hydrogen Bonds To The Conformational Stability Of Human Lysozyme: Calorimetry And X-Ray Analysis Of Six Ser->ala Mutants" . - PDB 1B5Y "A Chain A, Contribution Of Hydrogen Bonds To The Conformational Stability Of Human Lysozyme: Calorimetry And X-Ray Analysis Of Six Ser->ala Mutants" . - PDB 1EQ4 "A Chain A, Crystal Structures Of Salt Bridge Mutants Of Human Lysozyme" . - PDB 1GB0 "A Chain A, Crystal Structure Of Mutant Human Lysozyme Substituted At The Surface Positions" . - PDB 1GB7 "A Chain A, Crystal Structure Of Mutant Human Lysozyme Substituted At The Surface Positions" . - PDB 1GB8 "A Chain A, Crystal Structure Of Mutant Human Lysozyme Substituted At The Surface Positions" . - PDB 1GBX "A Chain A, Crystal Structure Of Mutant Human Lysozyme Substituted At The Surface Positions" . - PDB 1GBY "A Chain A, Crystal Structure Of Mutant Human Lysozyme Substituted At The Surface Positions" . - PDB 1GB2 "A Chain A, Crystal Structure Of Mutant Human Lysozyme Substituted At The Surface Positions" . - PDB 2MEB "Changes In Conformational Stability Of A Series Of Mutant Human Lysozymes At Constant Positions" . - PDB 2MEE "Contribution Of Hydrophobic Effect To The Conformational Stability Of Human Lysozyme" . - PDB 1YAM "Mol_id: 1; Molecule: Lysozyme; Chain: Null; Ec: 3.2.1.17; Engineered: Yes; Mutation: I106v" . - PDB 1YAN "Mol_id: 1; Molecule: Lysozyme; Chain: Null; Ec: 3.2.1.17; Engineered: Yes; Mutation: I23v" . - PDB 1YAO "Mol_id: 1; Molecule: Lysozyme; Chain: Null; Ec: 3.2.1.17; Engineered: Yes; Mutation: I56v" . - PDB 1YAP "Mol_id: 1; Molecule: Lysozyme; Chain: Null; Ec: 3.2.1.17; Engineered: Yes; Mutation: I59v" . - PDB 1YAQ "Mol_id: 1; Molecule: Lysozyme; Chain: Null; Ec: 3.2.1.17; Engineered: Yes; Mutation: I89v" . - PDB 1GAZ "A Chain A, Crystal Structure Of Mutant Human Lysozyme Substituted At The Surface Positions" . - PDB 1GB6 "A Chain A, Crystal Structure Of Mutant Human Lysozyme Substituted At The Surface Positions" . - PDB 1GBW "A Chain A, Crystal Structure Of Mutant Human Lysozyme Substituted At The Surface Positions" . - PDB 1B7L "A Chain A, Verification Of Spmp Using Mutant Human Lysozymes" . - PDB 1B7M "A Chain A, Verification Of Spmp Using Mutant Human Lysozymes" . - PDB 1EQ5 "A Chain A, Crystal Structures Of Salt Bridge Mutants Of Human Lysozyme" . - PDB 1EQE "A Chain A, Crystal Structures Of Salt Bridge Mutants Of Human Lysozyme" . - PDB 1GB3 "A Chain A, Crystal Structure Of Mutant Human Lysozyme Substituted At The Surface Positions" . - PDB 1GB9 "A Chain A, Crystal Structure Of Mutant Human Lysozyme Substituted At The Surface Positions" . - PDB 1GBZ "A Chain A, Crystal Structure Of Mutant Human Lysozyme Substituted At The Surface Positions" . - PDB 1GFT "A Chain A, Crystal Structure Of Mutant Human Lysozyme Substituted At The Surface Positions" . - PDB 1GF9 "A Chain A, Crystal Structure Of Mutant Human Lysozyme Substituted At The Surface Positions" . - PDB 1GFH "A Chain A, Crystal Structure Of Mutant Human Lysozyme Substituted At The Surface Positions" . - PDB 1LAA "Lysozyme (E.C.3.2.1.17) Mutant With Asp 53 Replaced By Glu (D53E)" . - PDB 1WQR "Contribution Of Hydrogen Bonds To The Conformational Stability Of Human Lysozyme" . - PDB 1TCY "Lysozyme (E.C.3.2.1.17) Mutant With Tyr 63 Replaced By Phe (Y63F)" . - PDB 1OUB "Contribution Of Hydrophobic Residues To The Stability Of Human Lysozyme: X-Ray Structure Of The V100a Mutant" . - PDB 1OUC "Contribution Of Hydrophobic Residues To The Stability Of Human Lysozyme: X-Ray Structure Of The V110a Mutant" . - PDB 1OUD "Contribution Of Hydrophobic Residues To The Stability Of Human Lysozyme: X-Ray Structure Of The V121a Mutant" . - PDB 1OUE "Contribution Of Hydrophobic Residues To The Stability Of Human Lysozyme: X-Ray Structure Of The V125a Mutant" . - PDB 1OUG "Contribution Of Hydrophobic Residues To The Stability Of Human Lysozyme: X-Ray Structure Of The V2a Mutant" . - PDB 1OUH "Contribution Of Hydrophobic Residues To The Stability Of Human Lysozyme: X-Ray Structure Of The V74a Mutant" . - PDB 1OUI "Contribution Of Hydrophobic Residues To The Stability Of Human Lysozyme: X-Ray Structure Of The V93a Mutant" . - PDB 1OUJ "Contribution Of Hydrophobic Residues To The Stability Of Human Lysozyme: X-Ray Structure Of The V99a Mutant" . - PDB 1WQM "Contribution Of Hydrogen Bonds To The Conformational Stability Of Human Lysozyme" . - PDB 1WQN "Contribution Of Hydrogen Bonds To The Conformational Stability Of Human Lysozyme" . - PDB 1WQO "Contribution Of Hydrogen Bonds To The Conformational Stability Of Human Lysozyme" . - PDB 1WQP "Contribution Of Hydrogen Bonds To The Conformational Stability Of Human Lysozyme" . - PDB 1WQQ "Contribution Of Hydrogen Bonds To The Conformational Stability Of Human Lysozyme" . - PDB 2MEA "A Chain A, Changes In Conformational Stability Of A Series Of Mutant Human Lysozymes At Constant Positions" . - PDB 2LHM "Lysozyme (E.C.3.2.1.17) (Apo) (Mutant With Gln 86 Replaced B Asp And Ala 92 Replaced By Asp) (Q86D,A92D)" . - PDB 3LHM "Lysozyme (E.C.3.2.1.17) (Holo) (Mutant With Gln 86 Replaced By Asp And Ala 92 Replaced By Asp) (Q86D,A92D)" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_lysozyme - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common lysozyme - _Abbreviation_common ? - _Enzyme_commission_number 3.2.1.17 - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 130 - _Mol_residue_sequence -; -KVFERCELARTLKRLGMDGY -RGISLANWMCLAKWESGYNT -RATNYNAGDRSTDYGIFQIN -SRYWCNDGKTPGAVNACHLS -CSALLQDNIADAVACAKRVV -RDPQGIRAWVAWRNRCQNRD -VRQYVQGCGV -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 LYS 2 VAL 3 PHE 4 GLU 5 ARG - 6 CYS 7 GLU 8 LEU 9 ALA 10 ARG - 11 THR 12 LEU 13 LYS 14 ARG 15 LEU - 16 GLY 17 MET 18 ASP 19 GLY 20 TYR - 21 ARG 22 GLY 23 ILE 24 SER 25 LEU - 26 ALA 27 ASN 28 TRP 29 MET 30 CYS - 31 LEU 32 ALA 33 LYS 34 TRP 35 GLU - 36 SER 37 GLY 38 TYR 39 ASN 40 THR - 41 ARG 42 ALA 43 THR 44 ASN 45 TYR - 46 ASN 47 ALA 48 GLY 49 ASP 50 ARG - 51 SER 52 THR 53 ASP 54 TYR 55 GLY - 56 ILE 57 PHE 58 GLN 59 ILE 60 ASN - 61 SER 62 ARG 63 TYR 64 TRP 65 CYS - 66 ASN 67 ASP 68 GLY 69 LYS 70 THR - 71 PRO 72 GLY 73 ALA 74 VAL 75 ASN - 76 ALA 77 CYS 78 HIS 79 LEU 80 SER - 81 CYS 82 SER 83 ALA 84 LEU 85 LEU - 86 GLN 87 ASP 88 ASN 89 ILE 90 ALA - 91 ASP 92 ALA 93 VAL 94 ALA 95 CYS - 96 ALA 97 LYS 98 ARG 99 VAL 100 VAL - 101 ARG 102 ASP 103 PRO 104 GLN 105 GLY - 106 ILE 107 ARG 108 ALA 109 TRP 110 VAL - 111 ALA 112 TRP 113 ARG 114 ASN 115 ARG - 116 CYS 117 GLN 118 ASN 119 ARG 120 ASP - 121 VAL 122 ARG 123 GLN 124 TYR 125 VAL - 126 GLN 127 GLY 128 CYS 129 GLY 130 VAL - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1DI4 "A Chain A, Role Of Amino Acid Residues At TurnsIn The Conformational Stability And Folding Of HumanLysozyme" 101.56 128 98 98 7e-73 - PDB 1DI5 "A Chain A, Role Of Amino Acid Residues At TurnsIn The Conformational Stability And Folding Of HumanLysozyme" 100.78 129 99 99 10e-74 - PDB 1C43 "A Chain A, Mutant Human Lysozyme With ForeignN-Terminal Residues" 100.00 130 100 100 5e-75 - PDB 1C45 "A Chain A, Mutant Human Lysozyme With ForeignN-Terminal Residues" 100.00 130 100 100 5e-75 - PDB 1IWT "A Chain A, Crystal Structure Analysis Of HumanLysozyme At 113k." 100.00 130 100 100 1e-75 - PDB 1IWU "A Chain A, Crystal Structure Analysis Of HumanLysozyme At 127k." 100.00 130 100 100 1e-75 - PDB 1IWV "A Chain A, Crystal Structure Analysis Of HumanLysozyme At 147k." 100.00 130 100 100 1e-75 - PDB 1IWW "A Chain A, Crystal Structure Analysis Of HumanLysozyme At 152k." 100.00 130 100 100 1e-75 - PDB 1IWX "A Chain A, Crystal Structure Analysis Of HumanLysozyme At 161k." 100.00 130 100 100 1e-75 - PDB 1IWY "A Chain A, Crystal Structure Analysis Of HumanLysozyme At 170k." 100.00 130 100 100 1e-75 - PDB 1IWZ "A Chain A, Crystal Structure Analysis Of HumanLysozyme At 178k." 100.00 130 100 100 1e-75 - PDB 1IY3 "A Chain A, Solution Structure Of The HumanLysozyme At 4 Degree C" 100.00 130 100 100 1e-75 - PDB 1IY4 "A Chain A, Solution Structure Of The HumanLysozyme At 35 Degree C" 100.00 130 100 100 1e-75 - PDB 1JSF "Full-Matrix Least-Squares Refinement Of HumanLysozyme" 100.00 130 100 100 1e-75 - PDB 1JWR "A Chain A, Crystal Structure Of Human LysozymeAt 100 K" 100.00 130 100 100 1e-75 - PDB 1LZ1 "Lysozyme (E.C.3.2.1.17)" 100.00 130 100 100 1e-75 - PDB 1LZR "Lysozyme (Lz406) (E.C.3.2.1.17) ComplexedWith Tetra-Acetyl-Chitotetraose" 100.00 130 100 100 1e-75 - PDB 1LZS "A Chain A, Lysozyme (Lz604) (E.C.3.2.1.17)Complexed With N-Acetylchitose Oligomers" 100.00 130 100 100 1e-75 - PDB 1OP9 "B Chain B, Complex Of Human Lysozyme WithCamelid Vhh Hl6 Antibody Fragment" 100.00 130 100 100 1e-75 - PDB 1OUF "Contribution Of Hydrophobic Residues To TheStability Of Human Lysozyme: X-Ray Structure Of TheV130a Mutant" 100.00 130 100 100 4e-75 - PDB 1RE2 "A Chain A, Human Lysozyme Labelled With Two2',3'-Epoxypropyl Beta- Glycoside Of N-Acetyllactosamine" 100.00 130 100 100 1e-75 - PDB 1REM "Human Lysozyme With Man-B1,4-GlcnacCovalently Attached To Asp53" 100.00 130 100 100 1e-75 - PDB 1REX "Native Human Lysozyme" 100.00 130 100 100 1e-75 - PDB 1REY "Human Lysozyme-N,N'-DiacetylchitobioseComplex" 100.00 130 100 100 1e-75 - PDB 1REZ "Human Lysozyme-N-Acetyllactosamine Complex" 100.00 130 100 100 1e-75 - PDB 133L "Lysozyme (E.C.3.2.1.17) Mutant With Arg 115Replaced By His (R115h)" 100.00 130 99 99 5e-75 - PDB 134L "Lysozyme (E.C.3.2.1.17) Mutant With Arg 115Replaced By Glu (R115e)" 100.00 130 99 99 5e-75 - PDB 1B5U "A Chain A, Contribution Of Hydrogen Bonds ToThe Conformational Stability Of Human Lysozyme:Calorimetry And X-Ray Analysis Of Six Ser->ala Mutant" 100.00 130 99 100 3e-75 - PDB 1B5V "A Chain A, Contribution Of Hydrogen Bonds ToThe Conformational Stability Of Human Lysozyme:Calorimetry And X-Ray Analysis Of Six Ser->ala Mutants" 100.00 130 99 100 3e-75 - PDB 1B5W "A Chain A, Contribution Of Hydrogen Bonds ToThe Conformational Stability Of Human Lysozyme:Calorimetry And X-Ray Analysis Of Six Ser->ala Mutants" 100.00 130 99 100 3e-75 - PDB 1B5X "A Chain A, Contribution Of Hydrogen Bonds ToThe Conformational Stability Of Human Lysozyme:Calorimetry And X-Ray Analysis Of Six Ser->ala Mutants" 100.00 130 99 100 3e-75 - PDB 1B5Y "A Chain A, Contribution Of Hydrogen Bonds ToThe Conformational Stability Of Human Lysozyme:Calorimetry And X-Ray Analysis Of Six Ser->ala Mutants" 100.00 130 99 100 3e-75 - PDB 1B5Z "A Chain A, Contribution Of Hydrogen Bonds ToThe Conformational Stability Of Human Lysozyme:Calorimetry And X-Ray Analysis Of Six Ser->ala Mutants" 100.00 130 99 100 3e-75 - PDB 1B7L "A Chain A, Verification Of Spmp Using MutantHuman Lysozymes" 100.00 130 99 99 5e-75 - PDB 1B7M "A Chain A, Verification Of Spmp Using MutantHuman Lysozymes" 100.00 130 99 99 5e-75 - PDB 1B7N "A Chain A, Verification Of Spmp Using MutantHuman Lysozymes" 100.00 130 99 99 10e-75 - PDB 1B7O "A Chain A, Verification Of Spmp Using MutantHuman Lysozymes" 100.00 130 99 99 10e-75 - PDB 1B7P "A Chain A, Verification Of Spmp Using MutantHuman Lysozymes" 100.00 130 99 99 2e-74 - PDB 1B7Q "A Chain A, Verification Of Spmp Using MutantHuman Lysozymes" 100.00 130 99 99 2e-74 - PDB 1B7R "A Chain A, Verification Of Spmp Using MutantHuman Lysozymes" 100.00 130 99 99 9e-75 - PDB 1B7S "Verification Of Spmp Using Mutant HumanLysozymes" 100.00 130 99 99 7e-75 - PDB 1BB3 "A Chain A, Human Lysozyme Mutant A96l" 100.00 130 99 99 5e-75 - PDB 1BB5 "A Chain A, Human Lysozyme Mutant A96l ComplexedWith Chitotriose" 100.00 130 99 99 5e-75 - PDB 1CJ6 "A Chain A, T11a Mutant Human Lysozyme" 100.00 130 99 99 5e-75 - PDB 1CJ7 "A Chain A, T11v Mutant Human Lysozyme" 100.00 130 99 99 5e-75 - PDB 1CJ8 "A Chain A, T40a Mutant Human Lysozyme" 100.00 130 99 99 5e-75 - PDB 1CJ9 "A Chain A, T40v Mutant Human Lysozyme" 100.00 130 99 99 5e-75 - PDB 1CKC "A Chain A, T43a Mutant Human Lysozyme" 100.00 130 99 99 5e-75 - PDB 1CKD "A Chain A, T43v Mutant Human Lysozyme" 100.00 130 99 99 5e-75 - PDB 1CKF "A Chain A, T52a Mutant Human Lysozyme" 100.00 130 99 99 5e-75 - PDB 1CKG "A Chain A, T52v Mutant Human Lysozyme" 100.00 130 99 99 5e-75 - PDB 1CKH "A Chain A, T70v Mutant Human Lysozyme" 100.00 130 99 99 5e-75 - PDB 1D6P "A Chain A, Human Lysozyme L63 Mutant LabelledWith 2',3'-Epoxypropyl N, N'-Diacetylchitobiose" 100.00 130 99 99 10e-75 - PDB 1D6Q "A Chain A, Human Lysozyme E102 Mutant LabelledWith 2',3'-Epoxypropyl Glycoside Of N-Acetyllactosamine" 100.00 130 99 100 4e-75 - PDB 1DI3 "A Chain A, Role Of Amino Acid Residues At TurnsIn The Conformational Stability And Folding Of HumanLysozyme" 100.00 130 99 99 9e-75 - PDB 1EQ4 "A Chain A, Crystal Structures Of Salt BridgeMutants Of Human Lysozyme" 100.00 130 99 100 3e-75 - PDB 1EQ5 "A Chain A, Crystal Structures Of Salt BridgeMutants Of Human Lysozyme" 100.00 130 99 100 5e-75 - PDB 1EQE "A Chain A, Crystal Structures Of Salt BridgeMutants Of Human Lysozyme" 100.00 130 99 100 5e-75 - PDB 1GAY "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 99 99 9e-75 - PDB 1GAZ "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 99 100 2e-75 - PDB 1GB0 "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 99 100 3e-75 - PDB 1GB2 "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 99 100 3e-75 - PDB 1GB3 "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 99 99 5e-75 - PDB 1GB5 "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 99 99 9e-75 - PDB 1GB6 "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 99 100 2e-75 - PDB 1GB7 "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 99 100 3e-75 - PDB 1GB8 "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 99 100 3e-75 - PDB 1GB9 "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 99 99 5e-75 - PDB 1GBO "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 99 99 9e-75 - PDB 1GBW "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 99 100 2e-75 - PDB 1GBX "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 99 100 3e-75 - PDB 1GBY "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 99 100 3e-75 - PDB 1GBZ "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 99 99 5e-75 - PDB 1GDW "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At Left-Handed Helical Positions" 100.00 130 99 99 9e-75 - PDB 1GDX "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At Left-Handed Helical Positions" 100.00 130 99 99 7e-75 - PDB 1GE0 "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At Left-Handed Helical Positions" 100.00 130 99 99 2e-74 - PDB 1GE1 "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At Left-Handed Helical Positions" 100.00 130 99 99 7e-75 - PDB 1GE2 "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At Left-Handed Helical Positions" 100.00 130 99 99 2e-74 - PDB 1GE3 "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At Left-Handed Helical Positions" 100.00 130 99 99 7e-75 - PDB 1GE4 "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At Left-Handed Helical Positions" 100.00 130 99 99 10e-75 - PDB 1GEV "A Chain A, Buried Polar Mutant Human Lysozyme" 100.00 130 99 99 5e-75 - PDB 1GEZ "A Chain A, Buried Polar Mutant Human Lysozyme" 100.00 130 99 100 3e-75 - PDB 1GF0 "A Chain A, Buried Polar Mutant Human Lysozyme" 100.00 130 99 100 3e-75 - PDB 1GF3 "A Chain A, Buried Polar Mutant Human Lysozyme" 100.00 130 99 100 3e-75 - PDB 1GF4 "A Chain A, Buried Polar Mutant Human Lysozyme" 100.00 130 99 99 4e-75 - PDB 1GF5 "A Chain A, Buried Polar Mutant Human Lysozyme" 100.00 130 99 100 3e-75 - PDB 1GF6 "A Chain A, Buried Polar Mutant Human Lysozyme" 100.00 130 99 99 4e-75 - PDB 1GF7 "A Chain A, Buried Polar Mutant Human Lysozyme" 100.00 130 99 99 4e-75 - PDB 1GF8 "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 99 99 7e-75 - PDB 1GF9 "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 99 99 5e-75 - PDB 1GFA "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 99 99 9e-75 - PDB 1GFE "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 99 99 9e-75 - PDB 1GFG "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 99 99 9e-75 - PDB 1GFH "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 99 99 5e-75 - PDB 1GFJ "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 99 99 9e-75 - PDB 1GFK "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 99 99 9e-75 - PDB 1GFR "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 99 99 9e-75 - PDB 1GFT "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 99 99 5e-75 - PDB 1GFU "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 99 99 9e-75 - PDB 1GFV "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 99 99 9e-75 - PDB 1HNL "Lysozyme (E.C.3.2.1.17) Mutant With Cys 77Replaced By Ala (C77a) Complexed With Glutathione" 100.00 130 99 99 2e-74 - PDB 1I1Z "A Chain A, Mutant Human Lysozyme (Q86d)" 100.00 130 99 99 5e-75 - PDB 1I20 "A Chain A, Mutant Human Lysozyme (A92d)" 100.00 130 99 99 7e-75 - PDB 1INU "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 99 99 9e-75 - PDB 1IP1 "A Chain A, G37a Human Lysozyme" 100.00 130 99 99 7e-75 - PDB 1IP2 "A Chain A, G48a Human Lysozyme" 100.00 130 99 99 7e-75 - PDB 1IP3 "A Chain A, G68a Human Lysozyme" 100.00 130 99 99 7e-75 - PDB 1IP4 "A Chain A, G72a Human Lysozyme" 100.00 130 99 99 7e-75 - PDB 1IP5 "A Chain A, G105a Human Lysozyme" 100.00 130 99 99 7e-75 - PDB 1IP6 "A Chain A, G127a Human Lysozyme" 100.00 130 99 99 7e-75 - PDB 1IP7 "A Chain A, G129a Human Lysozyme" 100.00 130 99 99 7e-75 - PDB 1JKA "Human Lysozyme Mutant With Glu 35 Replaced ByAsp" 100.00 130 99 100 3e-75 - PDB 1JKB "Human Lysozyme Mutant With Glu 35 Replaced ByAla" 100.00 130 99 99 7e-75 - PDB 1JKC "Human Lysozyme Mutant With Trp 109 ReplacedBy Phe" 100.00 130 99 100 2e-74 - PDB 1JKD "Human Lysozyme Mutant With Trp 109 ReplacedBy Ala" 100.00 130 99 99 6e-74 - PDB 1LAA "Lysozyme (E.C.3.2.1.17) Mutant With Asp 53Replaced By Glu (D53E)" 100.00 130 99 100 4e-75 - PDB 1LHH "Lysozyme (E.C.3.2.1.17) Mutant With Val 110Replaced By Pro (V110p)" 100.00 130 99 99 7e-75 - PDB 1LHI "Lysozyme (E.C.3.2.1.17) Mutant With Pro 71Replaced By Gly (P71g)" 100.00 130 99 99 2e-74 - PDB 1LHJ "Lysozyme (E.C.3.2.1.17) Mutant With Pro 103Replaced By Gly (P103g)" 100.00 130 99 99 2e-74 - PDB 1LHK "Lysozyme (E.C.3.2.1.17) Mutant With Asp 91Replaced By Pro (D91p)" 100.00 130 99 99 9e-75 - PDB 1LHL "Lysozyme (E.C.3.2.1.17) Mutant With Ala 47Replaced By Proline (A47p)" 100.00 130 99 99 5e-75 - PDB 1LOZ "Amyloidogenic Variant (I56t) Variant Of HumanLysozyme" 100.00 130 99 99 5e-75 - PDB 1LYY "Amyloidogenic Variant (Asp67his) Of HumanLysozyme" 100.00 130 99 99 9e-75 - PDB 1LZ4 "Lysozyme (E.C.3.2.1.17) Mutant With Cys 77Replaced By Ala (C77a)" 100.00 130 99 99 2e-74 - PDB 1OUA "Contribution Of Hydrophobic Residues To TheStability Of Human Lysozyme: X-Ray Structure Of The I56tMutant" 100.00 130 99 99 5e-75 - PDB 1OUB "Contribution Of Hydrophobic Residues To TheStability Of Human Lysozyme: X-Ray Structure Of TheV100a Mutant" 100.00 130 99 99 4e-75 - PDB 1OUC "Contribution Of Hydrophobic Residues To TheStability Of Human Lysozyme: X-Ray Structure Of TheV110a Mutant" 100.00 130 99 99 4e-75 - PDB 1OUD "Contribution Of Hydrophobic Residues To TheStability Of Human Lysozyme: X-Ray Structure Of TheV121a Mutant" 100.00 130 99 99 4e-75 - PDB 1OUE "Contribution Of Hydrophobic Residues To TheStability Of Human Lysozyme: X-Ray Structure Of TheV125a Mutant" 100.00 130 99 99 4e-75 - PDB 1OUG "Contribution Of Hydrophobic Residues To TheStability Of Human Lysozyme: X-Ray Structure Of The V2aMutant" 100.00 130 99 99 4e-75 - PDB 1OUH "Contribution Of Hydrophobic Residues To TheStability Of Human Lysozyme: X-Ray Structure Of The V74aMutant" 100.00 130 99 99 4e-75 - PDB 1OUI "Contribution Of Hydrophobic Residues To TheStability Of Human Lysozyme: X-Ray Structure Of The V93aMutant" 100.00 130 99 99 4e-75 - PDB 1OUJ "Contribution Of Hydrophobic Residues To TheStability Of Human Lysozyme: X-Ray Structure Of The V99aMutant" 100.00 130 99 99 4e-75 - PDB 1TAY "Lysozyme (E.C.3.2.1.17) Mutant With Tyr 63Replaced By Ala (Y63A)" 100.00 130 99 99 2e-74 - PDB 1TBY "Lysozyme (E.C.3.2.1.17) Mutant With Tyr 63Replaced By Leu (Y63L)" 100.00 130 99 99 10e-75 - PDB 1TCY "Lysozyme (E.C.3.2.1.17) Mutant With Tyr 63Replaced By Phe (Y63F)" 100.00 130 99 100 4e-75 - PDB 1TDY "Lysozyme (E.C.3.2.1.17) Mutant With Tyr 63Replaced By Trp (Y63W)" 100.00 130 99 100 5e-75 - PDB 1UBZ "A Chain A, Crystal Structure Of Glu102-MutantHuman Lysozyme Doubly Labeled With 2',3'-EpoxypropylBeta-Glycoside Of N- Acetyllactosamine" 100.00 130 99 100 4e-75 - PDB 1WQM "Contribution Of Hydrogen Bonds To TheConformational Stability Of Human Lysozyme" 100.00 130 99 100 4e-75 - PDB 1WQN "Contribution Of Hydrogen Bonds To TheConformational Stability Of Human Lysozyme" 100.00 130 99 100 4e-75 - PDB 1WQO "Contribution Of Hydrogen Bonds To TheConformational Stability Of Human Lysozyme" 100.00 130 99 100 4e-75 - PDB 1WQP "Contribution Of Hydrogen Bonds To TheConformational Stability Of Human Lysozyme" 100.00 130 99 100 4e-75 - PDB 1WQQ "Contribution Of Hydrogen Bonds To TheConformational Stability Of Human Lysozyme" 100.00 130 99 100 4e-75 - PDB 1WQR "Contribution Of Hydrogen Bonds To TheConformational Stability Of Human Lysozyme" 100.00 130 99 100 4e-75 - PDB 1YAM "Mol_id: 1; Molecule: Lysozyme; Chain: Null;Ec: 3.2.1.17; Engineered: Yes; Mutation: I106v" 100.00 130 99 100 2e-75 - PDB 1YAN "Mol_id: 1; Molecule: Lysozyme; Chain: Null;Ec: 3.2.1.17; Engineered: Yes; Mutation: I23v" 100.00 130 99 100 2e-75 - PDB 1YAO "Mol_id: 1; Molecule: Lysozyme; Chain: Null;Ec: 3.2.1.17; Engineered: Yes; Mutation: I56v" 100.00 130 99 100 2e-75 - PDB 1YAP "Mol_id: 1; Molecule: Lysozyme; Chain: Null;Ec: 3.2.1.17; Engineered: Yes; Mutation: I59v" 100.00 130 99 100 2e-75 - PDB 1YAQ "Mol_id: 1; Molecule: Lysozyme; Chain: Null;Ec: 3.2.1.17; Engineered: Yes; Mutation: I89v" 100.00 130 99 100 2e-75 - PDB 207L "A Chain A, Mutant Human Lysozyme C77a" 100.00 130 99 99 2e-74 - PDB 208L "A Chain A, Mutant Human Lysozyme C77a" 100.00 130 99 99 2e-74 - PDB 2HEA "Contribution Of Water Molecules In TheInterior Of A Protein To The Conformational Stability" 100.00 130 99 99 5e-75 - PDB 2HEB "Contribution Of Water Molecules In TheInterior Of A Protein To The Conformational Stability" 100.00 130 99 99 5e-75 - PDB 2HEC "Contribution Of Water Molecules In TheInterior Of A Protein To The Conformational Stability" 100.00 130 99 99 5e-75 - PDB 2HED "Contribution Of Water Molecules In TheInterior Of A Protein To The Conformational Stability" 100.00 130 99 99 5e-75 - PDB 2HEE "Contribution Of Water Molecules In TheInterior Of A Protein To The Conformational Stability" 100.00 130 99 99 10e-75 - PDB 2HEF "Contribution Of Water Molecules In TheInterior Of A Protein To The Conformational Stability" 100.00 130 99 99 5e-75 - PDB 2MEA "A Chain A, Changes In Conformational StabilityOf A Series Of Mutant Human Lysozymes At ConstantPositions" 100.00 130 99 99 4e-75 - PDB 2MEB "Changes In Conformational Stability Of ASeries Of Mutant Human Lysozymes At Constant Positions" 100.00 130 99 100 2e-75 - PDB 2MEC "A Chain A, Changes In Conformational StabilityOf A Series Of Mutant Human Lysozymes At ConstantPositions" 100.00 130 99 100 3e-75 - PDB 2MED "Contribution Of Hydrophobic Effect To TheConformational Stability Of Human Lysozyme" 100.00 130 99 99 4e-75 - PDB 2MEE "Contribution Of Hydrophobic Effect To TheConformational Stability Of Human Lysozyme" 100.00 130 99 100 2e-75 - PDB 2MEF "Contribution Of Hydrophobic Effect To TheConformational Stability Of Human Lysozyme" 100.00 130 99 100 3e-75 - PDB 2MEG "Changes In Conformational Stability Of ASeries Of Mutant Human Lysozymes At Constant Positions" 100.00 130 99 99 7e-75 - PDB 2MEH "Contribution Of Hydrophobic Effect To TheConformational Stability Of Human Lysozyme" 100.00 130 99 99 5e-75 - PDB 2MEI "Contribution Of Hydrophobic Effect To TheConformational Stability Of Human Lysozyme" 100.00 130 99 99 5e-75 - PDB 1BB4 "A Chain A, Human Lysozyme Double Mutant A96l,W109h" 100.00 130 98 98 2e-73 - PDB 1LHM "Lysozyme (E.C.3.2.1.17) (Mutant With Cys 77Replaced By Ala And Cys 95 Replaced By Ala) (C77A,C95A)" 100.00 130 98 98 2e-73 - PDB 1QSW "A Chain A, Crystal Structure Analysis Of AHuman Lysozyme Mutant W64c C65a" 100.00 130 98 98 5e-73 - PDB 2BQA "Contribution Of Hydrophobic Effect To TheConformational Stability Of Human Lysozyme" 100.00 130 98 98 2e-73 - PDB 2BQK "Contribution Of Hydrophobic Effect To TheConformational Stability Of Human Lysozyme" 100.00 130 98 98 5e-73 - PDB 2LHM "Lysozyme (E.C.3.2.1.17) (Apo) (Mutant With Gln86 Replaced B Asp And Ala 92 Replaced By Asp)(Q86D,A92D)" 100.00 130 98 98 3e-74 - PDB 3LHM "Lysozyme (E.C.3.2.1.17) (Holo) (Mutant WithGln 86 Replaced By Asp And Ala 92 Replaced By Asp)(Q86D,A92D)" 100.00 130 98 98 3e-74 - PDB 1I22 "A Chain A, Mutant Human Lysozyme(A83kQ86DA92D)" 100.00 130 98 98 10e-74 - PDB 1IX0 "A Chain A, I59a-3ss Human Lysozyme" 100.00 130 98 98 7e-73 - PDB 2BQB "Contribution Of Hydrophobic Effect To TheConformational Stability Of Human Lysozyme" 100.00 130 98 98 2e-73 - PDB 2BQC "Contribution Of Hydrophobic Effect To TheConformational Stability Of Human Lysozyme" 100.00 130 98 98 2e-73 - PDB 2BQD "Contribution Of Hydrophobic Effect To TheConformational Stability Of Human Lysozyme" 100.00 130 98 98 2e-73 - PDB 2BQE "Contribution Of Hydrophobic Effect To TheConformational Stability Of Human Lysozyme" 100.00 130 98 98 2e-73 - PDB 2BQF "Contribution Of Hydrophobic Effect To TheConformational Stability Of Human Lysozyme" 100.00 130 98 98 2e-73 - PDB 2BQG "Contribution Of Hydrophobic Effect To TheConformational Stability Of Human Lysozyme" 100.00 130 98 98 5e-73 - PDB 2BQH "Contribution Of Hydrophobic Effect To TheConformational Stability Of Human Lysozyme" 100.00 130 98 98 5e-73 - PDB 2BQI "Contribution Of Hydrophobic Effect To TheConformational Stability Of Human Lysozyme" 100.00 130 98 98 5e-73 - PDB 2BQJ "Contribution Of Hydrophobic Effect To TheConformational Stability Of Human Lysozyme" 100.00 130 98 98 5e-73 - PDB 2BQL "Contribution Of Hydrophobic Effect To TheConformational Stability Of Human Lysozyme" 100.00 130 98 98 5e-73 - PDB 2BQM "Contribution Of Hydrophobic Effect To TheConformational Stability Of Human Lysozyme" 100.00 130 98 98 5e-73 - PDB 2BQN "Contribution Of Hydrophobic Effect To TheConformational Stability Of Human Lysozyme" 100.00 130 98 98 5e-73 - PDB 2BQO "Contribution Of Hydrophobic Effect To TheConformational Stability Of Human Lysozyme" 100.00 130 98 98 5e-73 - PDB 1C46 "A Chain A, Mutant Human Lysozyme With ForeignN-Terminal Residues" 99.24 131 100 100 1e-75 - PDB 1C7P "A Chain A, Crystal Structure Of Mutant HumanLysozyme With Four Extra Residues (Eaea) At TheN-Terminal" 97.01 134 100 100 1e-75 - PDB 1IOC "A Chain A, Crystal Structure Of Mutant HumanLysozyme, Eaea-I56t" 97.01 134 99 99 5e-75 - DBJ BAA00314.1 "lysozyme [synthetic construct]" 99.24 131 99 99 10e-75 - EMBL CAA32175.1 "lysozyme [Homo sapiens]" 100.00 130 100 100 1e-75 - EMBL CAA53144.1 "lysozyme [synthetic construct]" 99.24 131 100 100 1e-75 - GenBank AAA59535.1 "lysozyme precursor (EC 3.2.1.17)" 87.84 148 100 100 1e-75 - GenBank AAA59536.1 "lysozyme precursor (EC 3.2.1.17)" 87.84 148 100 100 1e-75 - GenBank AAB41205.1 "lysozyme c precursor [Gorilla gorilla]" 87.84 148 100 100 1e-75 - GenBank AAB41209.1 "lysozyme c precursor [Pan troglodytes]" 87.84 148 100 100 1e-75 - GenBank AAB41214.1 "lysozyme c precursor [Pan paniscus]" 87.84 148 100 100 1e-75 - PIR LZHU "lysozyme (EC 3.2.1.17) c precursor [validated]- human" 87.84 148 100 100 1e-75 - REF NP_000230.1 "lysozyme precursor [Homo sapiens]" 87.84 148 100 100 1e-75 - SWISS-PROT P61626 "LYC_HUMAN Lysozyme C precursor(1,4-beta-N-acetylmuramidase C)" 87.84 148 100 100 1e-75 - SWISS-PROT P61628 "LYC_PANTR Lysozyme C precursor(1,4-beta-N-acetylmuramidase C)" 87.84 148 100 100 1e-75 - SWISS-PROT P79179 "LYC_GORGO Lysozyme C precursor(1,4-beta-N-acetylmuramidase C)" 87.84 148 100 100 1e-75 - SWISS-PROT P79239 "LYC_PONPY Lysozyme C precursor(1,4-beta-N-acetylmuramidase C)" 87.84 148 99 99 5e-75 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Genus - _Species - - ? ? ? ? ? - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - - $lysozyme 'not available' - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - ? ? ? ? - - stop_ - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_condition_set_one - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 4 . na - temperature 313 . K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chem_shift_reference_par_set_one - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Chem_shift_units - _Chem_shift_value - - 'liquid NH3' N ppm 0 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_assignment_data_set_one - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_one - - stop_ - - _Sample_conditions_label $sample_condition_set_one - _Chem_shift_reference_set_label $chem_shift_reference_par_set_one - _Mol_system_component_name 'lysozyme' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 2 VAL N N 126.78 . 1 - 2 3 PHE N N 127.38 . 1 - 3 4 GLU N N 120.08 . 1 - 4 5 ARG N N 125.58 . 1 - 5 6 CYS N N 114.28 . 1 - 6 7 GLU N N 123.48 . 1 - 7 8 LEU N N 121.78 . 1 - 8 9 ALA N N 123.68 . 1 - 9 10 ARG N N 115.08 . 1 - 10 11 THR N N 118.48 . 1 - 11 12 LEU N N 119.08 . 1 - 12 13 LYS N N 119.28 . 1 - 13 14 ARG N N 121.48 . 1 - 14 15 LEU N N 116.98 . 1 - 15 16 GLY N N 106.28 . 1 - 16 17 MET N N 114.08 . 1 - 17 18 ASP N N 118.28 . 1 - 18 19 GLY N N 119.08 . 1 - 19 20 TYR N N 126.08 . 1 - 20 21 ARG N N 125.78 . 1 - 21 22 GLY N N 103.18 . 1 - 22 23 ILE N N 124.28 . 1 - 23 24 SER N N 122.88 . 1 - 24 25 LEU N N 121.78 . 1 - 25 26 ALA N N 118.48 . 1 - 26 27 ASN ND2 N 116.70 . 1 - 27 27 ASN N N 116.78 . 1 - 28 28 TRP NE1 N 130.80 . 1 - 29 28 TRP N N 119.98 . 1 - 30 29 MET N N 116.38 . 1 - 31 30 CYS N N 119.68 . 1 - 32 31 LEU N N 118.58 . 1 - 33 32 ALA N N 119.08 . 1 - 34 33 LYS N N 119.78 . 1 - 35 34 TRP NE1 N 129.20 . 1 - 36 34 TRP N N 117.78 . 1 - 37 35 GLU N N 116.18 . 1 - 38 36 SER N N 107.88 . 1 - 39 37 GLY N N 115.98 . 1 - 40 38 TYR N N 108.48 . 1 - 41 39 ASN ND2 N 113.50 . 1 - 42 39 ASN N N 117.28 . 1 - 43 40 THR N N 115.28 . 1 - 44 41 ARG N N 111.78 . 1 - 45 42 ALA N N 122.58 . 1 - 46 43 THR N N 113.88 . 1 - 47 44 ASN ND2 N 116.80 . 1 - 48 44 ASN N N 119.18 . 1 - 49 45 TYR N N 127.28 . 1 - 50 46 ASN ND2 N 116.10 . 1 - 51 46 ASN N N 127.98 . 1 - 52 47 ALA N N 125.48 . 1 - 53 48 GLY N N 104.08 . 1 - 54 49 ASP N N 116.78 . 1 - 55 50 ARG N N 114.28 . 1 - 56 51 SER N N 113.58 . 1 - 57 52 THR N N 116.18 . 1 - 58 53 ASP N N 124.38 . 1 - 59 54 TYR N N 118.38 . 1 - 60 55 GLY N N 112.28 . 1 - 61 56 ILE N N 121.58 . 1 - 62 57 PHE N N 115.28 . 1 - 63 58 GLN NE2 N 117.80 . 1 - 64 58 GLN N N 113.88 . 1 - 65 59 ILE N N 121.98 . 1 - 66 60 ASN ND2 N 117.80 . 1 - 67 60 ASN N N 127.58 . 1 - 68 61 SER N N 119.28 . 1 - 69 62 ARG N N 123.68 . 1 - 70 63 TYR N N 114.18 . 1 - 71 64 TRP NE1 N 130.30 . 1 - 72 64 TRP N N 114.58 . 1 - 73 65 CYS N N 111.08 . 1 - 74 66 ASN ND2 N 115.30 . 1 - 75 66 ASN N N 119.28 . 1 - 76 67 ASP N N 131.08 . 1 - 77 68 GLY N N 108.58 . 1 - 78 69 LYS N N 117.68 . 1 - 80 72 GLY N N 110.18 . 1 - 81 73 ALA N N 110.78 . 1 - 82 74 VAL N N 120.38 . 1 - 83 75 ASN ND2 N 107.50 . 1 - 84 75 ASN N N 118.58 . 1 - 85 76 ALA N N 120.48 . 1 - 86 77 CYS N N 110.68 . 1 - 87 78 HIS N N 117.48 . 1 - 88 79 LEU N N 118.08 . 1 - 89 80 SER N N 117.28 . 1 - 90 81 CYS N N 125.68 . 1 - 91 82 SER N N 114.38 . 1 - 92 83 ALA N N 125.68 . 1 - 93 84 LEU N N 116.38 . 1 - 94 85 LEU N N 117.48 . 1 - 95 86 GLN NE2 N 115.10 . 1 - 96 86 GLN N N 116.28 . 1 - 97 87 ASP N N 119.98 . 1 - 98 88 ASN ND2 N 114.30 . 1 - 99 88 ASN N N 114.38 . 1 - 100 89 ILE N N 118.08 . 1 - 101 90 ALA N N 125.88 . 1 - 102 91 ASP N N 118.08 . 1 - 103 92 ALA N N 122.98 . 1 - 104 93 VAL N N 118.08 . 1 - 105 94 ALA N N 121.38 . 1 - 106 95 CYS N N 115.48 . 1 - 107 96 ALA N N 124.18 . 1 - 108 97 LYS N N 114.18 . 1 - 109 98 ARG N N 118.28 . 1 - 110 99 VAL N N 123.08 . 1 - 111 100 VAL N N 108.48 . 1 - 112 101 ARG N N 117.18 . 1 - 114 104 GLN NE2 N 113.40 . 1 - 115 104 GLN N N 113.88 . 1 - 116 105 GLY N N 108.68 . 1 - 117 106 ILE N N 126.08 . 1 - 118 107 ARG N N 116.78 . 1 - 119 108 ALA N N 120.08 . 1 - 120 109 TRP NE1 N 132.40 . 1 - 121 109 TRP N N 116.48 . 1 - 122 110 VAL N N 123.98 . 1 - 123 111 ALA N N 119.98 . 1 - 124 112 TRP NE1 N 130.60 . 1 - 125 112 TRP N N 114.78 . 1 - 126 113 ARG N N 118.68 . 1 - 127 114 ASN ND2 N 113.30 . 1 - 128 114 ASN N N 111.68 . 1 - 129 115 ARG N N 113.88 . 1 - 130 116 CYS N N 114.38 . 1 - 131 117 GLN NE2 N 111.50 . 1 - 132 117 GLN N N 120.68 . 1 - 133 118 ASN ND2 N 114.90 . 1 - 134 118 ASN N N 119.28 . 1 - 135 119 ARG N N 116.58 . 1 - 136 120 ASP N N 119.18 . 1 - 137 121 VAL N N 118.48 . 1 - 138 122 ARG N N 123.48 . 1 - 139 123 GLN NE2 N 113.50 . 1 - 140 123 GLN N N 115.88 . 1 - 141 124 TYR N N 116.48 . 1 - 142 125 VAL N N 104.78 . 1 - 143 126 GLN NE2 N 113.30 . 1 - 144 126 GLN N N 124.38 . 1 - 145 127 GLY N N 113.38 . 1 - 146 128 CYS N N 114.18 . 1 - 147 129 GLY N N 111.48 . 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr257.str.corr b/train_model/shifts/bmr257.str.corr deleted file mode 100644 index f512a39..0000000 --- a/train_model/shifts/bmr257.str.corr +++ /dev/null @@ -1,1051 +0,0 @@ -data_257 - -#Corrected using PDB structure: 2HSHA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.09 N/A N/A N/A N/A 0.03 -# -#bmr257.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr257.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.02 N/A N/A N/A N/A +/-0.06 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.943 N/A N/A N/A N/A 0.762 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.102 N/A N/A N/A N/A 0.293 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -A Proton Nuclear Magnetic Resonance Assignment and Secondary Structure -Determination of Recombinant Human Thioredoxin -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Forman-Kay Julie D. . - 2 Clore G. Marius . - 3 Driscoll Paul C. . - 4 Wingfield Paul . . - 5 Richards Frederic M. . - 6 Gronenborn Angela M. . - - stop_ - - _BMRB_accession_number 257 - _BMRB_flat_file_name bmr257.str - _Entry_type revision - _Submission_date 1995-07-31 - _Accession_date 1996-04-13 - _Entry_origination BMRB - _NMR_STAR_version 2.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 590 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' - 1996-04-13 revision BMRB 'Link to the Protein Data Bank added' - 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' - 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full -; - Forman-Kay, Julie D., Clore, G. Marius, Driscoll, Paul C., Wingfield, Paul, - Richards, Frederic M., Gronenborn, Angela M., - "A Proton Nuclear Magnetic Resonance Assignment and Secondary Structure - Determination of Recombinant Human Thioredoxin," - Biochemistry 28, 7088-7097 (1989). -; - _Citation_title -; -A Proton Nuclear Magnetic Resonance Assignment and Secondary Structure -Determination of Recombinant Human Thioredoxin -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Forman-Kay Julie D. . - 2 Clore G. Marius . - 3 Driscoll Paul C. . - 4 Wingfield Paul . . - 5 Richards Frederic M. . - 6 Gronenborn Angela M. . - - stop_ - - _Journal_abbreviation Biochemistry - _Journal_volume 28 - _Page_first 7088 - _Page_last 7097 - _Year 1989 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_thioredoxin - _Saveframe_category molecular_system - - _Mol_system_name thioredoxin - _Abbreviation_common ? - - loop_ - _Mol_system_component_name - _Mol_label - - thioredoxin $thioredoxin - - stop_ - - _System_physical_state ? - _System_oligomer_state ? - _System_paramagnetic ? - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 3TRX "Thioredoxin (Reduced Form)" . - PDB 4TRX "Thioredoxin (Reduced Form)" . - PDB 1ERT "Human Thioredoxin (Reduced Form)" . - PDB 1AUC "Human Thioredoxin (Oxidized With Diamide)" . - PDB 1ERU "Human Thioredoxin (Oxidized Form)" . - PDB 1AIU "Human Thioredoxin (D60n Mutant, Reduced Form)" . - PDB 1ERV "Human Thioredoxin Mutant With Cys 73 Replaced By Ser (Reduced Form)" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_thioredoxin - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common thioredoxin - _Name_variant 'N-met form' - _Abbreviation_common ? - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 105 - _Mol_residue_sequence -; -MVKQIESKTAFQEALDAAGD -KLVVVDFSATWCGPCKMIKP -FFHSLSEKYSNVIFLEVDVD -DCQDVASECEVKCTPTFQFF -KKGQKVGEFSGANKEKLEAT -INELV -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 VAL 3 LYS 4 GLN 5 ILE - 6 GLU 7 SER 8 LYS 9 THR 10 ALA - 11 PHE 12 GLN 13 GLU 14 ALA 15 LEU - 16 ASP 17 ALA 18 ALA 19 GLY 20 ASP - 21 LYS 22 LEU 23 VAL 24 VAL 25 VAL - 26 ASP 27 PHE 28 SER 29 ALA 30 THR - 31 TRP 32 CYS 33 GLY 34 PRO 35 CYS - 36 LYS 37 MET 38 ILE 39 LYS 40 PRO - 41 PHE 42 PHE 43 HIS 44 SER 45 LEU - 46 SER 47 GLU 48 LYS 49 TYR 50 SER - 51 ASN 52 VAL 53 ILE 54 PHE 55 LEU - 56 GLU 57 VAL 58 ASP 59 VAL 60 ASP - 61 ASP 62 CYS 63 GLN 64 ASP 65 VAL - 66 ALA 67 SER 68 GLU 69 CYS 70 GLU - 71 VAL 72 LYS 73 CYS 74 THR 75 PRO - 76 THR 77 PHE 78 GLN 79 PHE 80 PHE - 81 LYS 82 LYS 83 GLY 84 GLN 85 LYS - 86 VAL 87 GLY 88 GLU 89 PHE 90 SER - 91 GLY 92 ALA 93 ASN 94 LYS 95 GLU - 96 LYS 97 LEU 98 GLU 99 ALA 100 THR - 101 ILE 102 ASN 103 GLU 104 LEU 105 VAL - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 3TRX "Thioredoxin (Reduced Form)" 100.00 105 100 100 8e-56 - PDB 4TRX "Thioredoxin (Reduced Form)" 100.00 105 100 100 8e-56 - PDB 1AUC "Human Thioredoxin (Oxidized With Diamide)" 100.00 105 99 99 4e-55 - PDB 1ERT "Human Thioredoxin (Reduced Form)" 100.00 105 99 99 4e-55 - PDB 1ERU "Human Thioredoxin (Oxidized Form)" 100.00 105 99 99 4e-55 - PDB 1AIU "Human Thioredoxin (D60n Mutant, Reduced Form)" 100.00 105 98 99 2e-54 - PDB 1ERV "Human Thioredoxin Mutant With Cys 73 ReplacedBy Ser (Reduced Form)" 100.00 105 98 98 6e-54 - EMBL CAA38410.1 "thioredoxin [Homo sapiens]" 100.00 105 99 99 4e-55 - EMBL CAA54687.1 "ATL-derived factor/thioredoxin [Homosapiens]" 100.00 105 99 99 4e-55 - EMBL CAG28593.1 "TXN [Homo sapiens]" 100.00 105 99 99 4e-55 - GenBank AAA74596.1 thioredoxin 100.00 105 99 99 3e-55 - GenBank AAF86466.1 "thioredoxin 1 [Homo sapiens]" 100.00 105 99 99 3e-55 - GenBank AAF87085.1 "thioredoxin [Homo sapiens]" 100.00 105 99 99 4e-55 - GenBank AAG34699.1 "thioredoxin [Homo sapiens]" 100.00 105 99 99 4e-55 - GenBank AAH03377.1 "TXN protein [Homo sapiens]" 100.00 105 99 99 4e-55 - PIR JH0568 "thioredoxin [validated] - human" 100.00 105 99 99 4e-55 - REF NP_003320.1 "thioredoxin [Homo sapiens]" 100.00 105 99 99 3e-55 - SWISS-PROT P10599 "THIO_HUMAN Thioredoxin (ATL-derived factor)(ADF) (Surface associated sulphydryl protein) (SASP)" 100.00 105 99 99 4e-55 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Genus - _Species - - ? ? ? ? ? - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - - $thioredoxin 'not available' - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - ? ? ? ? - - stop_ - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_condition_set_one - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 5.5 . na - temperature 313 . K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chem_shift_reference_par_set_one - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Chem_shift_units - _Chem_shift_value - - DSS H ppm 0 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_assignment_data_set_one - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_one - - stop_ - - _Sample_conditions_label $sample_condition_set_one - _Chem_shift_reference_set_label $chem_shift_reference_par_set_one - _Mol_system_component_name 'thioredoxin' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 2 VAL H H 8.63 . 1 - 2 2 VAL HA H 4.36 . 1 - 3 2 VAL HB H 1.77 . 1 - 4 2 VAL HG1 H 0.53 . 2 - 5 2 VAL HG2 H 0.91 . 2 - 6 3 LYS H H 8.43 . 1 - 7 3 LYS HA H 4.61 . 1 - 8 3 LYS HB2 H 1.78 . 2 - 9 3 LYS HB3 H 1.92 . 2 - 10 3 LYS HG2 H 1.35 . 2 - 11 3 LYS HG3 H 1.42 . 2 - 12 3 LYS HE2 H 3.01 . 1 - 13 3 LYS HE3 H 3.01 . 1 - 14 4 GLN H H 8.70 . 1 - 15 4 GLN HA H 4.67 . 1 - 16 4 GLN HB2 H 2.11 . 1 - 17 4 GLN HB3 H 2.11 . 1 - 18 4 GLN HG2 H 2.32 . 2 - 19 4 GLN HG3 H 2.39 . 2 - 20 4 GLN HE21 H 6.93 . 2 - 21 4 GLN HE22 H 7.61 . 2 - 22 5 ILE H H 8.63 . 1 - 23 5 ILE HA H 4.38 . 1 - 24 5 ILE HB H 2.28 . 1 - 25 5 ILE HG2 H 1.11 . 1 - 26 6 GLU H H 8.91 . 1 - 27 6 GLU HA H 4.62 . 1 - 28 6 GLU HB2 H 2.02 . 1 - 29 6 GLU HB3 H 2.02 . 1 - 30 6 GLU HG2 H 2.28 . 2 - 31 6 GLU HG3 H 2.35 . 2 - 32 7 SER H H 7.42 . 1 - 33 7 SER HA H 4.92 . 1 - 34 7 SER HB2 H 4.14 . 2 - 35 7 SER HB3 H 4.29 . 2 - 36 8 LYS H H 9.39 . 1 - 37 8 LYS HA H 3.98 . 1 - 38 8 LYS HB2 H 1.88 . 2 - 39 8 LYS HB3 H 1.95 . 2 - 40 8 LYS HG2 H 1.49 . 2 - 41 8 LYS HG3 H 1.53 . 2 - 42 8 LYS HD2 H 1.69 . 2 - 43 8 LYS HD3 H 1.73 . 2 - 44 8 LYS HE2 H 3.00 . 1 - 45 8 LYS HE3 H 3.00 . 1 - 46 9 THR H H 8.15 . 1 - 47 9 THR HA H 4.06 . 1 - 48 9 THR HG2 H 1.28 . 1 - 49 10 ALA H H 7.92 . 1 - 50 10 ALA HA H 4.26 . 1 - 51 10 ALA HB H 1.65 . 1 - 52 11 PHE H H 8.07 . 1 - 53 11 PHE HA H 4.07 . 1 - 54 11 PHE HB2 H 3.11 . 2 - 55 11 PHE HB3 H 3.37 . 2 - 56 11 PHE HD1 H 6.94 . 1 - 57 11 PHE HD2 H 6.94 . 1 - 58 11 PHE HE1 H 7.02 . 1 - 59 11 PHE HE2 H 7.02 . 1 - 60 11 PHE HZ H 6.63 . 1 - 61 12 GLN H H 8.14 . 1 - 62 12 GLN HA H 3.64 . 1 - 63 12 GLN HB2 H 2.18 . 2 - 64 12 GLN HB3 H 2.26 . 2 - 65 12 GLN HG2 H 2.44 . 2 - 66 12 GLN HG3 H 2.53 . 2 - 67 12 GLN HE21 H 6.78 . 2 - 68 12 GLN HE22 H 7.64 . 2 - 69 13 GLU H H 8.28 . 1 - 70 13 GLU HA H 4.03 . 1 - 71 13 GLU HB2 H 2.02 . 2 - 72 13 GLU HB3 H 2.11 . 2 - 73 13 GLU HG2 H 2.26 . 2 - 74 13 GLU HG3 H 2.52 . 2 - 75 14 ALA H H 7.83 . 1 - 76 14 ALA HA H 4.10 . 1 - 77 14 ALA HB H 1.37 . 1 - 78 15 LEU H H 7.60 . 1 - 79 15 LEU HA H 3.75 . 1 - 80 15 LEU HB2 H 1.09 . 2 - 81 15 LEU HB3 H 1.58 . 2 - 82 15 LEU HG H 0.94 . 1 - 83 15 LEU HD1 H 0.13 . 2 - 84 15 LEU HD2 H 0.07 . 2 - 85 16 ASP H H 8.10 . 1 - 86 16 ASP HA H 4.39 . 1 - 87 16 ASP HB2 H 2.69 . 2 - 88 16 ASP HB3 H 2.76 . 2 - 89 17 ALA H H 8.15 . 1 - 90 17 ALA HA H 4.24 . 1 - 91 17 ALA HB H 1.49 . 1 - 92 18 ALA H H 7.19 . 1 - 93 18 ALA HA H 3.97 . 1 - 94 18 ALA HB H 1.43 . 1 - 95 19 GLY H H 7.62 . 1 - 96 19 GLY HA2 H 3.81 . 2 - 97 19 GLY HA3 H 3.98 . 2 - 98 20 ASP H H 8.99 . 1 - 99 20 ASP HA H 4.69 . 1 - 100 20 ASP HB2 H 2.81 . 1 - 101 20 ASP HB3 H 2.81 . 1 - 102 21 LYS H H 7.81 . 1 - 103 21 LYS HA H 4.36 . 1 - 104 21 LYS HB2 H 1.96 . 1 - 105 21 LYS HB3 H 1.96 . 1 - 106 21 LYS HG2 H 1.60 . 1 - 107 21 LYS HG3 H 1.60 . 1 - 108 21 LYS HD2 H 1.70 . 1 - 109 21 LYS HD3 H 1.70 . 1 - 110 21 LYS HE2 H 3.11 . 1 - 111 21 LYS HE3 H 3.11 . 1 - 112 22 LEU H H 8.78 . 1 - 113 22 LEU HA H 4.45 . 1 - 114 22 LEU HB2 H 2.02 . 1 - 115 22 LEU HB3 H 2.02 . 1 - 116 22 LEU HG H 1.49 . 1 - 117 22 LEU HD1 H 0.91 . 2 - 118 22 LEU HD2 H 1.09 . 2 - 119 23 VAL H H 9.02 . 1 - 120 23 VAL HA H 4.90 . 1 - 121 23 VAL HB H 2.04 . 1 - 122 23 VAL HG1 H 0.67 . 2 - 123 23 VAL HG2 H 0.88 . 2 - 124 24 VAL H H 9.20 . 1 - 125 24 VAL HA H 4.49 . 1 - 126 24 VAL HB H 1.55 . 1 - 127 24 VAL HG1 H 0.48 . 2 - 128 24 VAL HG2 H 0.57 . 2 - 129 25 VAL H H 9.16 . 1 - 130 25 VAL HA H 4.70 . 1 - 131 25 VAL HB H 2.02 . 1 - 132 25 VAL HG1 H 0.07 . 2 - 133 25 VAL HG2 H 0.96 . 2 - 134 26 ASP H H 8.46 . 1 - 135 26 ASP HA H 4.31 . 1 - 136 26 ASP HB2 H 2.33 . 1 - 137 26 ASP HB3 H 2.33 . 1 - 138 27 PHE H H 8.79 . 1 - 139 27 PHE HA H 5.11 . 1 - 140 27 PHE HB2 H 2.47 . 2 - 141 27 PHE HB3 H 2.98 . 2 - 142 27 PHE HD1 H 6.89 . 1 - 143 27 PHE HD2 H 6.89 . 1 - 144 27 PHE HE1 H 7.36 . 1 - 145 27 PHE HE2 H 7.36 . 1 - 146 27 PHE HZ H 7.36 . 1 - 147 28 SER H H 8.67 . 1 - 148 28 SER HA H 4.89 . 1 - 149 28 SER HB2 H 3.50 . 1 - 150 28 SER HB3 H 3.50 . 1 - 151 29 ALA H H 7.36 . 1 - 152 29 ALA HA H 4.86 . 1 - 153 29 ALA HB H 0.47 . 1 - 154 30 THR H H 9.37 . 1 - 155 30 THR HA H 3.83 . 1 - 156 30 THR HB H 4.18 . 1 - 157 30 THR HG2 H 1.27 . 1 - 158 31 TRP H H 6.79 . 1 - 159 31 TRP HA H 4.64 . 1 - 160 31 TRP HB2 H 3.22 . 2 - 161 31 TRP HB3 H 3.65 . 2 - 162 31 TRP HD1 H 7.31 . 1 - 163 31 TRP HE1 H 11.21 . 1 - 164 31 TRP HE3 H 7.45 . 1 - 165 31 TRP HZ2 H 7.50 . 1 - 166 31 TRP HZ3 H 7.17 . 1 - 167 31 TRP HH2 H 7.23 . 1 - 168 32 CYS H H 6.52 . 1 - 169 32 CYS HA H 4.48 . 1 - 170 32 CYS HB2 H 1.81 . 2 - 171 32 CYS HB3 H 2.48 . 2 - 172 33 GLY HA2 H 3.92 . 2 - 173 33 GLY HA3 H 4.30 . 2 - 174 34 PRO HA H 4.43 . 1 - 175 34 PRO HB2 H 1.87 . 2 - 176 34 PRO HB3 H 2.53 . 2 - 177 34 PRO HG2 H 2.10 . 2 - 178 34 PRO HG3 H 2.29 . 2 - 179 34 PRO HD2 H 4.62 . 2 - 180 34 PRO HD3 H 3.72 . 2 - 181 35 CYS H H 7.59 . 1 - 182 35 CYS HA H 4.07 . 1 - 183 35 CYS HB2 H 2.92 . 2 - 184 35 CYS HB3 H 3.49 . 2 - 185 36 LYS H H 7.79 . 1 - 186 36 LYS HA H 4.01 . 1 - 187 36 LYS HB2 H 2.00 . 2 - 188 36 LYS HB3 H 2.09 . 2 - 189 36 LYS HG2 H 1.51 . 2 - 190 36 LYS HG3 H 1.59 . 2 - 191 36 LYS HD2 H 1.76 . 1 - 192 36 LYS HD3 H 1.76 . 1 - 193 36 LYS HE2 H 3.02 . 1 - 194 36 LYS HE3 H 3.02 . 1 - 195 37 MET H H 7.83 . 1 - 196 37 MET HA H 4.31 . 1 - 197 37 MET HB2 H 2.30 . 1 - 198 37 MET HB3 H 2.30 . 1 - 199 37 MET HG2 H 2.67 . 2 - 200 37 MET HG3 H 2.81 . 2 - 201 38 ILE H H 7.62 . 1 - 202 38 ILE HA H 4.69 . 1 - 203 38 ILE HB H 2.00 . 1 - 204 38 ILE HG12 H 1.84 . 2 - 205 38 ILE HG13 H 1.93 . 2 - 206 38 ILE HG2 H 1.29 . 1 - 207 38 ILE HD1 H 1.01 . 1 - 208 39 LYS H H 7.68 . 1 - 209 39 LYS HA H 4.39 . 1 - 210 39 LYS HB2 H 2.06 . 2 - 211 39 LYS HB3 H 1.73 . 2 - 212 40 PRO HA H 4.49 . 1 - 213 40 PRO HB2 H 2.02 . 2 - 214 40 PRO HB3 H 2.42 . 2 - 215 40 PRO HG2 H 2.22 . 2 - 216 40 PRO HG3 H 2.09 . 2 - 217 40 PRO HD2 H 3.82 . 2 - 218 40 PRO HD3 H 3.91 . 2 - 219 41 PHE H H 7.44 . 1 - 220 41 PHE HA H 4.55 . 1 - 221 41 PHE HB2 H 3.27 . 2 - 222 41 PHE HB3 H 3.54 . 2 - 223 41 PHE HD1 H 7.32 . 1 - 224 41 PHE HD2 H 7.32 . 1 - 225 41 PHE HE1 H 7.56 . 1 - 226 41 PHE HE2 H 7.56 . 1 - 227 41 PHE HZ H 7.56 . 1 - 228 42 PHE H H 8.86 . 1 - 229 42 PHE HA H 4.07 . 1 - 230 42 PHE HB2 H 3.21 . 2 - 231 42 PHE HB3 H 3.60 . 2 - 232 42 PHE HD1 H 7.40 . 1 - 233 42 PHE HD2 H 7.40 . 1 - 234 42 PHE HE1 H 7.69 . 1 - 235 42 PHE HE2 H 7.69 . 1 - 236 42 PHE HZ H 7.69 . 1 - 237 43 HIS H H 8.37 . 1 - 238 43 HIS HA H 3.80 . 1 - 239 43 HIS HB2 H 3.23 . 2 - 240 43 HIS HB3 H 3.28 . 2 - 241 43 HIS HD2 H 7.39 . 1 - 242 43 HIS HE1 H 8.10 . 1 - 243 44 SER H H 8.50 . 1 - 244 44 SER HA H 4.14 . 1 - 245 44 SER HB2 H 3.99 . 1 - 246 44 SER HB3 H 3.99 . 1 - 247 45 LEU H H 8.27 . 1 - 248 45 LEU HA H 3.87 . 1 - 249 45 LEU HB2 H 1.21 . 2 - 250 45 LEU HB3 H 1.68 . 2 - 251 46 SER H H 6.75 . 1 - 252 46 SER HA H 2.98 . 1 - 253 46 SER HB2 H 2.48 . 1 - 254 46 SER HB3 H 2.48 . 1 - 255 47 GLU H H 6.79 . 1 - 256 47 GLU HA H 4.18 . 1 - 257 47 GLU HB2 H 1.92 . 2 - 258 47 GLU HB3 H 2.11 . 2 - 259 47 GLU HG2 H 2.03 . 2 - 260 47 GLU HG3 H 2.23 . 2 - 261 48 LYS H H 7.23 . 1 - 262 48 LYS HA H 4.09 . 1 - 263 48 LYS HB2 H 1.61 . 2 - 264 48 LYS HB3 H 1.68 . 2 - 265 48 LYS HG2 H 0.64 . 2 - 266 48 LYS HG3 H 1.19 . 2 - 267 48 LYS HD2 H 1.46 . 2 - 268 48 LYS HD3 H 1.54 . 2 - 269 48 LYS HE2 H 2.78 . 2 - 270 48 LYS HE3 H 2.93 . 2 - 271 49 TYR H H 7.88 . 1 - 272 49 TYR HA H 4.85 . 1 - 273 49 TYR HB2 H 3.06 . 2 - 274 49 TYR HB3 H 3.10 . 2 - 275 49 TYR HD1 H 7.37 . 1 - 276 49 TYR HD2 H 7.37 . 1 - 277 49 TYR HE1 H 6.93 . 1 - 278 49 TYR HE2 H 6.93 . 1 - 279 50 SER H H 7.83 . 1 - 280 50 SER HA H 4.50 . 1 - 281 50 SER HB2 H 3.94 . 2 - 282 50 SER HB3 H 4.07 . 2 - 283 51 ASN H H 9.07 . 1 - 284 51 ASN HA H 4.85 . 1 - 285 51 ASN HB2 H 2.98 . 2 - 286 51 ASN HB3 H 3.05 . 2 - 287 51 ASN HD21 H 6.79 . 2 - 288 51 ASN HD22 H 7.58 . 2 - 289 52 VAL H H 7.53 . 1 - 290 52 VAL HA H 4.58 . 1 - 291 52 VAL HB H 2.19 . 1 - 292 52 VAL HG1 H 0.34 . 2 - 293 52 VAL HG2 H 0.93 . 2 - 294 53 ILE H H 8.86 . 1 - 295 53 ILE HA H 4.38 . 1 - 296 53 ILE HB H 1.96 . 1 - 297 53 ILE HG2 H 0.93 . 1 - 298 54 PHE H H 8.94 . 1 - 299 54 PHE HA H 5.24 . 1 - 300 54 PHE HB2 H 2.44 . 2 - 301 54 PHE HB3 H 3.13 . 2 - 302 54 PHE HD1 H 6.65 . 1 - 303 54 PHE HD2 H 6.65 . 1 - 304 54 PHE HE1 H 7.12 . 1 - 305 54 PHE HE2 H 7.12 . 1 - 306 54 PHE HZ H 6.77 . 1 - 307 55 LEU H H 9.41 . 1 - 308 55 LEU HA H 5.60 . 1 - 309 55 LEU HB2 H 1.38 . 2 - 310 55 LEU HB3 H 1.78 . 2 - 311 55 LEU HG H 1.57 . 1 - 312 55 LEU HD1 H 0.61 . 2 - 313 55 LEU HD2 H 0.86 . 2 - 314 56 GLU H H 8.49 . 1 - 315 56 GLU HA H 5.09 . 1 - 316 56 GLU HB2 H 1.85 . 1 - 317 56 GLU HB3 H 1.85 . 1 - 318 56 GLU HG2 H 2.04 . 2 - 319 56 GLU HG3 H 2.20 . 2 - 320 57 VAL H H 8.49 . 1 - 321 57 VAL HA H 4.10 . 1 - 322 57 VAL HB H 1.33 . 1 - 323 57 VAL HG1 H 0.33 . 2 - 324 57 VAL HG2 H 0.69 . 2 - 325 59 VAL H H 8.93 . 1 - 326 59 VAL HA H 3.68 . 1 - 327 59 VAL HB H 2.18 . 1 - 328 59 VAL HG1 H 0.86 . 2 - 329 59 VAL HG2 H 0.98 . 2 - 330 60 ASP H H 8.34 . 1 - 331 60 ASP HA H 4.86 . 1 - 332 60 ASP HB2 H 2.78 . 2 - 333 60 ASP HB3 H 2.95 . 2 - 334 61 ASP H H 8.54 . 1 - 335 61 ASP HA H 4.69 . 1 - 336 61 ASP HB2 H 2.78 . 2 - 337 61 ASP HB3 H 2.97 . 2 - 338 62 CYS H H 8.21 . 1 - 339 62 CYS HA H 4.94 . 1 - 340 62 CYS HB2 H 2.76 . 2 - 341 62 CYS HB3 H 2.84 . 2 - 342 63 GLN H H 7.98 . 1 - 343 63 GLN HA H 4.16 . 1 - 344 63 GLN HB2 H 2.19 . 1 - 345 63 GLN HB3 H 2.19 . 1 - 346 63 GLN HG2 H 2.61 . 1 - 347 63 GLN HG3 H 2.61 . 1 - 348 64 ASP H H 8.99 . 1 - 349 64 ASP HA H 4.36 . 1 - 350 64 ASP HB2 H 2.67 . 2 - 351 64 ASP HB3 H 2.86 . 2 - 352 65 VAL H H 7.60 . 1 - 353 65 VAL HA H 3.56 . 1 - 354 65 VAL HB H 1.91 . 1 - 355 65 VAL HG1 H 0.30 . 2 - 356 65 VAL HG2 H 0.74 . 2 - 357 66 ALA H H 7.69 . 1 - 358 66 ALA HA H 3.61 . 1 - 359 66 ALA HB H 1.40 . 1 - 360 67 SER H H 8.30 . 1 - 361 67 SER HA H 4.30 . 1 - 362 67 SER HB2 H 4.02 . 1 - 363 67 SER HB3 H 4.02 . 1 - 364 68 GLU H H 8.00 . 1 - 365 68 GLU HA H 4.15 . 1 - 366 68 GLU HB2 H 2.20 . 2 - 367 68 GLU HB3 H 2.27 . 2 - 368 68 GLU HG2 H 2.48 . 2 - 369 68 GLU HG3 H 2.56 . 2 - 370 69 CYS H H 7.70 . 1 - 371 69 CYS HA H 4.54 . 1 - 372 69 CYS HB2 H 2.33 . 2 - 373 69 CYS HB3 H 3.45 . 2 - 374 70 GLU H H 7.75 . 1 - 375 70 GLU HA H 3.80 . 1 - 376 70 GLU HB2 H 2.12 . 1 - 377 70 GLU HB3 H 2.12 . 1 - 378 70 GLU HG2 H 2.19 . 1 - 379 70 GLU HG3 H 2.19 . 1 - 380 71 VAL H H 7.75 . 1 - 381 71 VAL HA H 3.59 . 1 - 382 71 VAL HB H 1.40 . 1 - 383 71 VAL HG1 H 0.29 . 2 - 384 71 VAL HG2 H 0.60 . 2 - 385 72 LYS H H 8.86 . 1 - 386 72 LYS HA H 4.48 . 1 - 387 72 LYS HB2 H 1.71 . 2 - 388 72 LYS HB3 H 1.98 . 2 - 389 72 LYS HG2 H 1.38 . 1 - 390 72 LYS HG3 H 1.38 . 1 - 391 72 LYS HE2 H 2.97 . 1 - 392 72 LYS HE3 H 2.97 . 1 - 393 73 CYS H H 7.55 . 1 - 394 73 CYS HA H 4.87 . 1 - 395 73 CYS HB2 H 2.92 . 2 - 396 73 CYS HB3 H 3.06 . 2 - 397 74 THR H H 8.38 . 1 - 398 74 THR HA H 4.74 . 1 - 399 74 THR HB H 3.92 . 1 - 400 74 THR HG2 H 0.81 . 1 - 401 75 PRO HA H 5.01 . 1 - 402 75 PRO HB2 H 2.47 . 2 - 403 75 PRO HB3 H 1.50 . 2 - 404 75 PRO HG2 H 1.82 . 1 - 405 75 PRO HG3 H 1.82 . 1 - 406 75 PRO HD2 H 3.53 . 2 - 407 75 PRO HD3 H 3.69 . 2 - 408 76 THR H H 8.13 . 1 - 409 76 THR HA H 4.60 . 1 - 410 76 THR HB H 3.88 . 1 - 411 76 THR HG2 H 1.20 . 1 - 412 77 PHE H H 8.98 . 1 - 413 77 PHE HA H 5.74 . 1 - 414 77 PHE HB2 H 2.18 . 2 - 415 77 PHE HB3 H 2.29 . 2 - 416 77 PHE HD1 H 6.65 . 1 - 417 77 PHE HD2 H 6.65 . 1 - 418 77 PHE HE1 H 7.06 . 1 - 419 77 PHE HE2 H 7.06 . 1 - 420 77 PHE HZ H 6.96 . 1 - 421 78 GLN H H 8.69 . 1 - 422 78 GLN HA H 5.07 . 1 - 423 78 GLN HB2 H 1.99 . 2 - 424 78 GLN HB3 H 2.21 . 2 - 425 78 GLN HG2 H 2.43 . 1 - 426 78 GLN HG3 H 2.43 . 1 - 427 79 PHE H H 8.03 . 1 - 428 79 PHE HA H 5.56 . 1 - 429 79 PHE HB2 H 2.54 . 2 - 430 79 PHE HB3 H 2.68 . 2 - 431 79 PHE HD1 H 7.00 . 1 - 432 79 PHE HD2 H 7.00 . 1 - 433 79 PHE HE1 H 7.18 . 1 - 434 79 PHE HE2 H 7.18 . 1 - 435 79 PHE HZ H 7.25 . 1 - 436 80 PHE H H 10.01 . 1 - 437 80 PHE HA H 5.66 . 1 - 438 80 PHE HB2 H 2.66 . 2 - 439 80 PHE HB3 H 2.77 . 2 - 440 80 PHE HD1 H 6.82 . 1 - 441 80 PHE HD2 H 6.82 . 1 - 442 80 PHE HE1 H 7.45 . 1 - 443 80 PHE HE2 H 7.45 . 1 - 444 80 PHE HZ H 7.87 . 1 - 445 81 LYS H H 8.93 . 1 - 446 81 LYS HA H 4.66 . 1 - 447 81 LYS HB2 H 1.71 . 2 - 448 81 LYS HB3 H 1.79 . 2 - 449 81 LYS HG2 H 1.46 . 1 - 450 81 LYS HG3 H 1.46 . 1 - 451 81 LYS HD2 H 1.81 . 1 - 452 81 LYS HD3 H 1.81 . 1 - 453 81 LYS HE2 H 3.09 . 1 - 454 81 LYS HE3 H 3.09 . 1 - 455 82 LYS H H 10.12 . 1 - 456 82 LYS HA H 4.04 . 1 - 457 82 LYS HB2 H 1.88 . 2 - 458 82 LYS HB3 H 2.16 . 2 - 459 82 LYS HG2 H 1.46 . 2 - 460 82 LYS HG3 H 1.52 . 2 - 461 82 LYS HD2 H 1.78 . 1 - 462 82 LYS HD3 H 1.78 . 1 - 463 82 LYS HE2 H 3.04 . 1 - 464 82 LYS HE3 H 3.04 . 1 - 465 83 GLY H H 9.28 . 1 - 466 83 GLY HA2 H 3.41 . 2 - 467 83 GLY HA3 H 4.23 . 2 - 468 84 GLN H H 7.83 . 1 - 469 84 GLN HA H 4.82 . 1 - 470 84 GLN HB2 H 2.05 . 2 - 471 84 GLN HB3 H 2.18 . 2 - 472 84 GLN HG2 H 2.42 . 1 - 473 84 GLN HG3 H 2.42 . 1 - 474 85 LYS H H 8.90 . 1 - 475 85 LYS HA H 4.07 . 1 - 476 85 LYS HB2 H 1.82 . 1 - 477 85 LYS HB3 H 1.82 . 1 - 478 85 LYS HG2 H 1.13 . 1 - 479 85 LYS HG3 H 1.13 . 1 - 480 85 LYS HE2 H 2.97 . 1 - 481 85 LYS HE3 H 2.97 . 1 - 482 86 VAL H H 9.24 . 1 - 483 86 VAL HA H 4.62 . 1 - 484 86 VAL HB H 2.48 . 1 - 485 86 VAL HG1 H 1.01 . 2 - 486 86 VAL HG2 H 0.71 . 2 - 487 87 GLY H H 7.51 . 1 - 488 87 GLY HA2 H 3.81 . 2 - 489 87 GLY HA3 H 4.36 . 2 - 490 88 GLU H H 8.57 . 1 - 491 88 GLU HA H 5.77 . 1 - 492 88 GLU HB2 H 2.19 . 2 - 493 88 GLU HB3 H 2.23 . 2 - 494 88 GLU HG2 H 2.37 . 1 - 495 88 GLU HG3 H 2.37 . 1 - 496 89 PHE H H 9.03 . 1 - 497 89 PHE HA H 5.10 . 1 - 498 89 PHE HB2 H 3.45 . 2 - 499 89 PHE HB3 H 3.58 . 2 - 500 89 PHE HD1 H 7.36 . 1 - 501 89 PHE HD2 H 7.36 . 1 - 502 89 PHE HE1 H 7.42 . 1 - 503 89 PHE HE2 H 7.42 . 1 - 504 89 PHE HZ H 6.87 . 1 - 505 90 SER H H 8.92 . 1 - 506 90 SER HA H 5.37 . 1 - 507 90 SER HB2 H 3.74 . 2 - 508 90 SER HB3 H 3.93 . 2 - 509 91 GLY H H 8.13 . 1 - 510 91 GLY HA2 H 3.77 . 2 - 511 91 GLY HA3 H 4.72 . 2 - 512 92 ALA H H 8.60 . 1 - 513 92 ALA HA H 4.51 . 1 - 514 92 ALA HB H 1.47 . 1 - 515 93 ASN H H 7.57 . 1 - 516 93 ASN HA H 4.86 . 1 - 517 93 ASN HB2 H 2.70 . 2 - 518 93 ASN HB3 H 2.96 . 2 - 519 94 LYS H H 8.54 . 1 - 520 94 LYS HA H 3.67 . 1 - 521 94 LYS HB2 H 1.36 . 2 - 522 94 LYS HB3 H 1.42 . 2 - 523 94 LYS HG2 H 0.72 . 1 - 524 94 LYS HG3 H 0.72 . 1 - 525 94 LYS HD2 H 1.10 . 2 - 526 94 LYS HD3 H 1.24 . 2 - 527 94 LYS HE2 H 2.68 . 1 - 528 94 LYS HE3 H 2.68 . 1 - 529 95 GLU H H 8.39 . 1 - 530 95 GLU HA H 4.13 . 1 - 531 95 GLU HB2 H 2.00 . 2 - 532 95 GLU HB3 H 2.15 . 2 - 533 95 GLU HG2 H 2.29 . 2 - 534 95 GLU HG3 H 2.40 . 2 - 535 96 LYS H H 7.78 . 1 - 536 96 LYS HA H 3.89 . 1 - 537 96 LYS HB2 H 1.01 . 2 - 538 96 LYS HB3 H 1.36 . 2 - 539 96 LYS HG2 H 0.39 . 2 - 540 96 LYS HG3 H 0.78 . 2 - 541 96 LYS HD2 H 1.04 . 2 - 542 96 LYS HD3 H 1.21 . 2 - 543 96 LYS HE2 H 2.58 . 2 - 544 96 LYS HE3 H 2.69 . 2 - 545 97 LEU H H 7.96 . 1 - 546 97 LEU HA H 4.20 . 1 - 547 97 LEU HB2 H 2.31 . 1 - 548 97 LEU HB3 H 2.31 . 1 - 549 97 LEU HG H 1.60 . 1 - 550 97 LEU HD1 H 0.74 . 2 - 551 97 LEU HD2 H 0.88 . 2 - 552 98 GLU H H 7.85 . 1 - 553 98 GLU HA H 3.89 . 1 - 554 98 GLU HB2 H 2.28 . 2 - 555 98 GLU HB3 H 2.31 . 2 - 556 98 GLU HG2 H 2.41 . 1 - 557 98 GLU HG3 H 2.41 . 1 - 558 99 ALA H H 8.35 . 1 - 559 99 ALA HA H 4.16 . 1 - 560 99 ALA HB H 1.46 . 1 - 561 100 THR H H 8.03 . 1 - 562 100 THR HA H 3.72 . 1 - 563 100 THR HB H 4.00 . 1 - 564 100 THR HG2 H 0.35 . 1 - 565 101 ILE H H 7.45 . 1 - 566 101 ILE HA H 3.28 . 1 - 567 101 ILE HB H 1.74 . 1 - 568 101 ILE HG2 H 0.23 . 1 - 569 102 ASN H H 7.51 . 1 - 570 102 ASN HA H 4.36 . 1 - 571 102 ASN HB2 H 2.77 . 2 - 572 102 ASN HB3 H 2.82 . 2 - 573 103 GLU H H 7.73 . 1 - 574 103 GLU HA H 4.19 . 1 - 575 103 GLU HB2 H 2.09 . 2 - 576 103 GLU HB3 H 2.18 . 2 - 577 103 GLU HG2 H 2.43 . 1 - 578 103 GLU HG3 H 2.43 . 1 - 579 104 LEU H H 7.41 . 1 - 580 104 LEU HA H 4.46 . 1 - 581 104 LEU HB2 H 1.48 . 1 - 582 104 LEU HB3 H 1.48 . 1 - 583 104 LEU HG H 1.63 . 1 - 584 104 LEU HD1 H 0.37 . 2 - 585 104 LEU HD2 H 0.76 . 2 - 586 105 VAL H H 7.49 . 1 - 587 105 VAL HA H 3.88 . 1 - 588 105 VAL HB H 2.19 . 1 - 589 105 VAL HG1 H 1.04 . 2 - 590 105 VAL HG2 H 1.06 . 2 - - stop_ - - loop_ - _Chem_shift_value_error - - .02 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr2575.str.corr b/train_model/shifts/bmr2575.str.corr deleted file mode 100644 index be61044..0000000 --- a/train_model/shifts/bmr2575.str.corr +++ /dev/null @@ -1,728 +0,0 @@ -data_2575 - -#Corrected using PDB structure: 1PGX_ -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.00 N/A N/A N/A N/A 0.03 -# -#bmr2575.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr2575.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 N/A N/A N/A N/A +/-0.08 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.950 N/A N/A N/A N/A 0.754 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.127 N/A N/A N/A N/A 0.311 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Sequence-Specific 1H NMR Assignments and Secondary Structure of the -Streptococcal Protein G B2-Domain -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Orban John . . - 2 Alexander Patrick . . - 3 Bryan Philip . . - - stop_ - - _BMRB_accession_number 2575 - _BMRB_flat_file_name bmr2575.str - _Entry_type revision - _Submission_date 1995-07-31 - _Accession_date 1996-03-25 - _Entry_origination BMRB - _NMR_STAR_version 2.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 286 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' - 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' - 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full -; - Orban, John, Alexander, Patrick, Bryan, Philip, - "Sequence-Specific 1H NMR Assignments and Secondary Structure of the - Streptococcal Protein G B2-Domain," - Biochemistry 31 (14), 3604-3611 (1992). -; - _Citation_title -; -Sequence-Specific 1H NMR Assignments and Secondary Structure of the -Streptococcal Protein G B2-Domain -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Orban John . . - 2 Alexander Patrick . . - 3 Bryan Philip . . - - stop_ - - _Journal_abbreviation Biochemistry - _Journal_volume 31 - _Journal_issue 14 - _Page_first 3604 - _Page_last 3611 - _Year 1992 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_IgG_Fc_region-binding_protein - _Saveframe_category molecular_system - - _Mol_system_name 'IgG Fc region-binding protein' - _Abbreviation_common ? - - loop_ - _Mol_system_component_name - _Mol_label - - 'IgG Fc region-binding protein' $IgG_Fc_region-binding_protein - - stop_ - - _System_physical_state ? - _System_oligomer_state ? - _System_paramagnetic ? - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1IGD "Protein G" . - PDB 2IGD "Anisotropic Structure Of Protein G Igg-Binding Domain Iii At 1.1 Angstrom Resolution" . - PDB 1IGC "A Chain A, Igg1 Fab Fragment (Mopc21) Complex With Domain Iii Of Protein G From Streptococcus" . - PDB 2IGH "Protein G (Third Igg-Binding Domain) (Nmr, 24 Structures)" . - PDB 1PGX "Protein G Type 7 (B2 Domain)" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_IgG_Fc_region-binding_protein - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common 'IgG Fc region-binding protein' - _Name_variant 'protein G IgG-binding domain B2' - _Abbreviation_common ? - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 56 - _Mol_residue_sequence -; -MTYKLVINGKTLKGETTTKA -VDAETAEKAFKQYANDNGVD -GVWTYDDATKTFTVTE -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 THR 3 TYR 4 LYS 5 LEU - 6 VAL 7 ILE 8 ASN 9 GLY 10 LYS - 11 THR 12 LEU 13 LYS 14 GLY 15 GLU - 16 THR 17 THR 18 THR 19 LYS 20 ALA - 21 VAL 22 ASP 23 ALA 24 GLU 25 THR - 26 ALA 27 GLU 28 LYS 29 ALA 30 PHE - 31 LYS 32 GLN 33 TYR 34 ALA 35 ASN - 36 ASP 37 ASN 38 GLY 39 VAL 40 ASP - 41 GLY 42 VAL 43 TRP 44 THR 45 TYR - 46 ASP 47 ASP 48 ALA 49 THR 50 LYS - 51 THR 52 PHE 53 THR 54 VAL 55 THR - 56 GLU - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1P7E "A Chain A, Gb3 Solution Structure ObtainedBy Refinement Of X-Ray Structure With Dipolar Couplings" 100.00 56 98 98 4e-25 - PDB 1P7F "A Chain A, Gb3 Solution Structure ObtainedBy Refinement Of X-Ray Structure With Dipolar Couplings" 100.00 56 98 98 4e-25 - PDB 1IGC "A Chain A, Igg1 Fab Fragment (Mopc21) ComplexWith Domain Iii Of Protein G From Streptococcus" 91.80 61 100 100 3e-25 - PDB 1IGD "Protein G" 91.80 61 100 100 3e-25 - PDB 2IGD "Anisotropic Structure Of Protein GIgg-Binding Domain Iii At 1.1 Angstrom Resolution" 91.80 61 100 100 3e-25 - PDB 2IGH "Protein G (Third Igg-Binding Domain) (Nmr,24 Structures)" 91.80 61 100 100 3e-25 - PDB 1PGX "Protein G Type 7 (B2 Domain)" 67.47 83 100 100 3e-25 - EMBL CAA37410.1 "Protein G' [Streptococcus sp. 'group G']" 30.27 185 100 100 3e-25 - EMBL CAA27638.1 "protein G [Streptococcus sp.]" 11.67 480 100 100 3e-25 - EMBL CAA29540.1 "G preprotein (AA -33 to 560)[Streptococcus sp. G148]" 9.44 593 100 100 3e-25 - EMBL CAA68489.1 "protein G precursor [Streptococcus sp.GX7805]" 9.44 593 100 100 3e-25 - EMBL CAA82764.1 "streptococcal surface protein[Streptococcus dysgalactiae]" 8.43 664 98 100 9e-25 - GenBank AAB27024.1 "protein G IgG Fc binding domain; PGFB[Streptococcus sp. CMCC 32138]" 93.33 60 98 98 9e-25 - GenBank AAA26921.1 mag 13.56 413 98 100 9e-25 - GenBank AAA03664.1 "IgG binding protein" 12.50 448 100 100 3e-25 - GenBank AAA03280.1 "protein LG [Finegoldia magna]" 12.31 455 100 100 3e-25 - PIR S55890 "plasma protein receptor MAG precursor -Streptococcus dysgalactiae" 13.56 413 98 100 9e-25 - PIR A24496 "IgG-binding protein - Streptococcus sp. (groupG)" 12.50 448 100 100 3e-25 - PIR A45063 "immunoglobulin-binding protein LG -Peptostreptococcus magnus" 12.31 455 100 100 3e-25 - PIR S00128 "protein G precursor - Streptococcus sp.(Streptococcus G148)" 9.44 593 100 100 3e-25 - PIR S42574 "streptococcal surface protein - Streptococcusdysgalactiae" 8.43 664 98 100 9e-25 - SWISS-PROT P06654 "SPG1_STRSG Immunoglobulin G binding protein Gprecursor (IgG binding protein G)" 12.50 448 100 100 3e-25 - SWISS-PROT P19909 "SPG2_STRSG Immunoglobulin G binding protein Gprecursor (IgG binding protein G)" 9.44 593 100 100 3e-25 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Genus - _Species - _Strain - - $IgG_Fc_region-binding_protein . ? Streptococcus sp. G148 - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Genus - _Species - _Strain - - $IgG_Fc_region-binding_protein 'not available' Escherichia coli BL21-(DE3) - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - ? ? ? ? - - stop_ - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_condition_set_one - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 5.4 . na - temperature 302 . K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chem_shift_reference_par_set_one - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Chem_shift_units - _Chem_shift_value - - DSS H ppm 0 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_assignment_data_set_one - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_one - - stop_ - - _Sample_conditions_label $sample_condition_set_one - _Chem_shift_reference_set_label $chem_shift_reference_par_set_one - _Mol_system_component_name 'IgG Fc region-binding protein' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 2 THR H H 8.39 . 1 - 2 2 THR HA H 4.92 . 1 - 3 2 THR HB H 3.96 . 1 - 4 2 THR HG2 H 1.19 . 1 - 5 3 TYR H H 9.15 . 1 - 6 3 TYR HA H 5.31 . 1 - 7 3 TYR HB2 H 2.74 . 2 - 8 3 TYR HB3 H 3.39 . 2 - 9 3 TYR HD1 H 7.08 . 1 - 10 3 TYR HD2 H 7.08 . 1 - 11 3 TYR HE1 H 6.88 . 1 - 12 3 TYR HE2 H 6.88 . 1 - 13 4 LYS H H 9.07 . 1 - 14 4 LYS HA H 5.22 . 1 - 15 4 LYS HB2 H 2.01 . 2 - 16 4 LYS HB3 H 1.87 . 2 - 17 4 LYS HG2 H 1.45 . 2 - 18 4 LYS HG3 H 1.33 . 2 - 19 5 LEU H H 8.64 . 1 - 20 5 LEU HA H 4.96 . 1 - 21 5 LEU HB2 H 1.16 . 2 - 22 5 LEU HB3 H 0.78 . 2 - 23 5 LEU HG H 0.84 . 1 - 24 5 LEU HD1 H 0.46 . 2 - 25 5 LEU HD2 H 0.50 . 2 - 26 6 VAL H H 9.14 . 1 - 27 6 VAL HA H 4.20 . 1 - 28 6 VAL HB H 2.06 . 1 - 29 6 VAL HG1 H 0.83 . 1 - 30 6 VAL HG2 H 0.83 . 1 - 31 7 ILE H H 8.76 . 1 - 32 7 ILE HA H 4.10 . 1 - 33 7 ILE HB H 1.55 . 1 - 34 7 ILE HG12 H 0.58 . 2 - 35 7 ILE HG13 H 0.75 . 2 - 36 7 ILE HG2 H 0.70 . 1 - 37 7 ILE HD1 H 1.31 . 1 - 38 8 ASN H H 8.96 . 1 - 39 8 ASN HA H 5.26 . 1 - 40 8 ASN HB2 H 2.52 . 2 - 41 8 ASN HB3 H 2.95 . 2 - 42 8 ASN HD21 H 6.76 . 2 - 43 8 ASN HD22 H 7.16 . 2 - 44 9 GLY H H 7.87 . 1 - 45 9 GLY HA2 H 4.05 . 2 - 46 9 GLY HA3 H 4.42 . 2 - 47 10 LYS H H 9.34 . 1 - 48 10 LYS HA H 4.07 . 1 - 49 10 LYS HB2 H 1.81 . 1 - 50 10 LYS HB3 H 1.81 . 1 - 51 10 LYS HG2 H 1.46 . 1 - 52 10 LYS HG3 H 1.46 . 1 - 53 11 THR H H 8.71 . 1 - 54 11 THR HA H 4.37 . 1 - 55 11 THR HB H 4.19 . 1 - 56 11 THR HG2 H 1.12 . 1 - 57 12 LEU H H 7.55 . 1 - 58 12 LEU HA H 4.42 . 1 - 59 12 LEU HB2 H 1.37 . 1 - 60 12 LEU HB3 H 1.37 . 1 - 61 12 LEU HG H 1.34 . 1 - 62 12 LEU HD1 H 0.77 . 2 - 63 12 LEU HD2 H 0.87 . 2 - 64 13 LYS H H 8.07 . 1 - 65 13 LYS HA H 5.08 . 1 - 66 13 LYS HB2 H 1.87 . 2 - 67 13 LYS HB3 H 1.73 . 2 - 68 13 LYS HG2 H 1.44 . 1 - 69 13 LYS HG3 H 1.44 . 1 - 70 14 GLY H H 8.29 . 1 - 71 14 GLY HA2 H 4.21 . 2 - 72 14 GLY HA3 H 4.18 . 2 - 73 15 GLU H H 8.36 . 1 - 74 15 GLU HA H 5.61 . 1 - 75 15 GLU HB2 H 1.93 . 2 - 76 15 GLU HB3 H 2.03 . 2 - 77 15 GLU HG2 H 2.18 . 1 - 78 15 GLU HG3 H 2.18 . 1 - 79 16 THR H H 8.80 . 1 - 80 16 THR HA H 4.73 . 1 - 81 16 THR HB H 3.95 . 1 - 82 16 THR HG2 H 0.50 . 1 - 83 17 THR H H 8.13 . 1 - 84 17 THR HA H 5.83 . 1 - 85 17 THR HB H 4.29 . 1 - 86 17 THR HG2 H 1.20 . 1 - 87 18 THR H H 9.01 . 1 - 88 18 THR HA H 4.65 . 1 - 89 18 THR HB H 3.78 . 1 - 90 18 THR HG2 H 0.43 . 1 - 91 19 LYS H H 7.94 . 1 - 92 19 LYS HA H 5.39 . 1 - 93 19 LYS HB2 H 1.70 . 1 - 94 19 LYS HB3 H 1.70 . 1 - 95 19 LYS HG2 H 1.45 . 1 - 96 19 LYS HG3 H 1.45 . 1 - 97 20 ALA H H 9.07 . 1 - 98 20 ALA HA H 4.79 . 1 - 99 20 ALA HB H 1.34 . 1 - 100 21 VAL H H 8.50 . 1 - 101 21 VAL HA H 4.13 . 1 - 102 21 VAL HB H 2.19 . 1 - 103 21 VAL HG1 H 0.98 . 1 - 104 21 VAL HG2 H 0.98 . 1 - 105 22 ASP H H 7.32 . 1 - 106 22 ASP HA H 4.73 . 1 - 107 22 ASP HB2 H 2.93 . 2 - 108 22 ASP HB3 H 3.08 . 2 - 109 23 ALA H H 8.32 . 1 - 110 23 ALA HA H 3.32 . 1 - 111 23 ALA HB H 1.17 . 1 - 112 24 GLU H H 8.35 . 1 - 113 24 GLU HA H 3.86 . 1 - 114 24 GLU HB2 H 1.82 . 2 - 115 24 GLU HB3 H 1.98 . 2 - 116 24 GLU HG2 H 2.21 . 1 - 117 24 GLU HG3 H 2.21 . 1 - 118 25 THR H H 8.33 . 1 - 119 25 THR HA H 3.67 . 1 - 120 25 THR HB H 3.98 . 1 - 121 25 THR HG2 H 1.22 . 1 - 122 26 ALA H H 7.23 . 1 - 123 26 ALA HA H 3.21 . 1 - 124 26 ALA HB H 0.52 . 1 - 125 27 GLU H H 8.33 . 1 - 126 27 GLU HA H 2.64 . 1 - 127 27 GLU HB2 H 1.84 . 2 - 128 27 GLU HB3 H 1.89 . 2 - 129 27 GLU HG2 H 1.59 . 1 - 130 27 GLU HG3 H 1.59 . 1 - 131 28 LYS H H 7.19 . 1 - 132 28 LYS HA H 3.67 . 1 - 133 28 LYS HB2 H 1.74 . 1 - 134 28 LYS HB3 H 1.74 . 1 - 135 28 LYS HG2 H 1.53 . 1 - 136 28 LYS HG3 H 1.53 . 1 - 137 29 ALA H H 7.19 . 1 - 138 29 ALA HA H 4.10 . 1 - 139 29 ALA HB H 1.21 . 1 - 140 30 PHE H H 8.57 . 1 - 141 30 PHE HA H 4.78 . 1 - 142 30 PHE HB2 H 2.84 . 2 - 143 30 PHE HB3 H 3.35 . 2 - 144 30 PHE HD1 H 6.57 . 1 - 145 30 PHE HD2 H 6.57 . 1 - 146 30 PHE HE1 H 7.07 . 1 - 147 30 PHE HE2 H 7.07 . 1 - 148 30 PHE HZ H 7.19 . 1 - 149 31 LYS H H 9.00 . 1 - 150 31 LYS HA H 4.10 . 1 - 151 31 LYS HB2 H 1.62 . 2 - 152 31 LYS HB3 H 1.54 . 2 - 153 31 LYS HG2 H 0.43 . 2 - 154 31 LYS HG3 H 0.77 . 2 - 155 31 LYS HD2 H 1.08 . 2 - 156 31 LYS HD3 H 1.61 . 2 - 157 32 GLN H H 7.48 . 1 - 158 32 GLN HA H 4.03 . 1 - 159 32 GLN HB2 H 2.19 . 1 - 160 32 GLN HB3 H 2.19 . 1 - 161 32 GLN HG2 H 2.40 . 1 - 162 32 GLN HG3 H 2.40 . 1 - 163 32 GLN HE21 H 6.84 . 2 - 164 32 GLN HE22 H 7.82 . 2 - 165 33 TYR H H 8.05 . 1 - 166 33 TYR HA H 4.24 . 1 - 167 33 TYR HB2 H 3.29 . 1 - 168 33 TYR HB3 H 3.29 . 1 - 169 33 TYR HD1 H 6.96 . 1 - 170 33 TYR HD2 H 6.96 . 1 - 171 33 TYR HE1 H 6.69 . 1 - 172 33 TYR HE2 H 6.69 . 1 - 173 34 ALA H H 9.20 . 1 - 174 34 ALA HA H 3.77 . 1 - 175 34 ALA HB H 1.81 . 1 - 176 35 ASN H H 8.40 . 1 - 177 35 ASN HA H 4.46 . 1 - 178 35 ASN HB2 H 2.93 . 1 - 179 35 ASN HB3 H 2.93 . 1 - 180 35 ASN HD21 H 6.92 . 2 - 181 35 ASN HD22 H 7.60 . 2 - 182 36 ASP H H 8.74 . 1 - 183 36 ASP HA H 4.37 . 1 - 184 36 ASP HB2 H 2.56 . 2 - 185 36 ASP HB3 H 2.73 . 2 - 186 37 ASN H H 7.36 . 1 - 187 37 ASN HA H 4.62 . 1 - 188 37 ASN HB2 H 2.07 . 2 - 189 37 ASN HB3 H 2.69 . 2 - 190 37 ASN HD21 H 6.34 . 2 - 191 37 ASN HD22 H 6.62 . 2 - 192 38 GLY H H 7.77 . 1 - 193 38 GLY HA2 H 3.91 . 1 - 194 38 GLY HA3 H 3.91 . 1 - 195 39 VAL H H 8.11 . 1 - 196 39 VAL HA H 4.13 . 1 - 197 39 VAL HB H 1.76 . 1 - 198 39 VAL HG1 H 0.65 . 2 - 199 39 VAL HG2 H 0.77 . 2 - 200 40 ASP H H 8.61 . 1 - 201 40 ASP HA H 4.88 . 1 - 202 40 ASP HB2 H 2.59 . 2 - 203 40 ASP HB3 H 2.74 . 2 - 204 41 GLY H H 7.91 . 1 - 205 41 GLY HA2 H 3.61 . 2 - 206 41 GLY HA3 H 4.29 . 2 - 207 42 VAL H H 8.24 . 1 - 208 42 VAL HA H 4.39 . 1 - 209 42 VAL HB H 1.96 . 1 - 210 42 VAL HG1 H 0.98 . 2 - 211 42 VAL HG2 H 1.03 . 2 - 212 43 TRP H H 9.27 . 1 - 213 43 TRP HA H 5.34 . 1 - 214 43 TRP HB2 H 3.30 . 2 - 215 43 TRP HB3 H 3.15 . 2 - 216 43 TRP HD1 H 7.51 . 1 - 217 43 TRP HE1 H 10.45 . 1 - 218 43 TRP HE3 H 7.55 . 1 - 219 43 TRP HZ2 H 7.27 . 1 - 220 43 TRP HZ3 H 6.60 . 1 - 221 43 TRP HH2 H 6.71 . 1 - 222 44 THR H H 9.36 . 1 - 223 44 THR HA H 4.84 . 1 - 224 44 THR HB H 4.26 . 1 - 225 44 THR HG2 H 1.16 . 1 - 226 45 TYR H H 8.55 . 1 - 227 45 TYR HA H 4.97 . 1 - 228 45 TYR HB2 H 2.49 . 2 - 229 45 TYR HB3 H 2.87 . 2 - 230 45 TYR HD1 H 5.91 . 1 - 231 45 TYR HD2 H 5.91 . 1 - 232 45 TYR HE1 H 6.33 . 1 - 233 45 TYR HE2 H 6.33 . 1 - 234 46 ASP H H 7.57 . 1 - 235 46 ASP HA H 4.58 . 1 - 236 46 ASP HB2 H 2.26 . 2 - 237 46 ASP HB3 H 2.59 . 2 - 238 47 ASP H H 8.54 . 1 - 239 47 ASP HA H 4.11 . 1 - 240 47 ASP HB2 H 2.51 . 2 - 241 47 ASP HB3 H 2.81 . 2 - 242 48 ALA H H 8.29 . 1 - 243 48 ALA HA H 4.10 . 1 - 244 48 ALA HB H 1.48 . 1 - 245 49 THR H H 6.98 . 1 - 246 49 THR HA H 4.38 . 1 - 247 49 THR HB H 4.38 . 1 - 248 49 THR HG2 H 1.06 . 1 - 249 50 LYS H H 7.84 . 1 - 250 50 LYS HA H 4.18 . 1 - 251 50 LYS HB2 H 2.22 . 2 - 252 50 LYS HB3 H 2.07 . 2 - 253 50 LYS HG2 H 1.73 . 1 - 254 50 LYS HG3 H 1.73 . 1 - 255 51 THR H H 7.39 . 1 - 256 51 THR HA H 5.45 . 1 - 257 51 THR HB H 3.74 . 1 - 258 51 THR HG2 H 0.97 . 1 - 259 52 PHE H H 10.36 . 1 - 260 52 PHE HA H 5.63 . 1 - 261 52 PHE HB2 H 3.20 . 2 - 262 52 PHE HB3 H 3.25 . 2 - 263 52 PHE HD1 H 7.75 . 1 - 264 52 PHE HD2 H 7.75 . 1 - 265 52 PHE HE1 H 7.08 . 1 - 266 52 PHE HE2 H 7.08 . 1 - 267 52 PHE HZ H 6.94 . 1 - 268 53 THR H H 9.13 . 1 - 269 53 THR HA H 5.27 . 1 - 270 53 THR HB H 3.79 . 1 - 271 53 THR HG2 H 0.95 . 1 - 272 54 VAL H H 8.27 . 1 - 273 54 VAL HA H 4.47 . 1 - 274 54 VAL HB H -0.29 . 1 - 275 54 VAL HG1 H 0.37 . 2 - 276 54 VAL HG2 H 0.34 . 2 - 277 55 THR H H 8.33 . 1 - 278 55 THR HA H 4.73 . 1 - 279 55 THR HB H 3.80 . 1 - 280 55 THR HG2 H 1.23 . 1 - 281 56 GLU H H 7.88 . 1 - 282 56 GLU HA H 4.30 . 1 - 283 56 GLU HB2 H 1.95 . 2 - 284 56 GLU HB3 H 2.16 . 2 - 285 56 GLU HG2 H 2.31 . 1 - 286 56 GLU HG3 H 2.31 . 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr280.str.corr b/train_model/shifts/bmr280.str.corr deleted file mode 100644 index ab56ad4..0000000 --- a/train_model/shifts/bmr280.str.corr +++ /dev/null @@ -1,916 +0,0 @@ -data_280 - -#Corrected using PDB structure: 1QE6C -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 22 I HA 3.62 4.47 -# 26 R HA 5.66 4.70 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -# 20 K H 11.52 8.21 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.08 N/A N/A N/A N/A -0.01 -# -#bmr280.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr280.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.04 N/A N/A N/A N/A +/-0.10 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.907 N/A N/A N/A N/A 0.735 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.163 N/A N/A N/A N/A 0.380 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Determination of the Secondary Structure of Interleukin-8 by Nuclear Magnetic -Resonance Spectroscopy -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Clore G. Marius . - 2 Appella Ettore . . - 3 Yamada Masaki . . - 4 Matsushima Kouji . . - 5 Gronenborn Angela M. . - - stop_ - - _BMRB_accession_number 280 - _BMRB_flat_file_name bmr280.str - _Entry_type revision - _Submission_date 1995-07-31 - _Accession_date 1996-03-25 - _Entry_origination BMRB - _NMR_STAR_version 2.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 456 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' - 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' - 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full -; - Clore, G. Marius, Appella, Ettore, Yamada, Masaki, Matsushima, Kouji, - Gronenborn, Angela M., - "Determination of the Secondary Structure of Interleukin-8 by Nuclear - Magnetic Resonance Spectroscopy," - J. Biol. Chem. 264 (32), 18907-18911 (1989). -; - _Citation_title -; -Determination of the Secondary Structure of Interleukin-8 by Nuclear Magnetic -Resonance Spectroscopy -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Clore G. Marius . - 2 Appella Ettore . . - 3 Yamada Masaki . . - 4 Matsushima Kouji . . - 5 Gronenborn Angela M. . - - stop_ - - _Journal_abbreviation 'J. Biol. Chem.' - _Journal_volume 264 - _Journal_issue 32 - _Page_first 18907 - _Page_last 18911 - _Year 1989 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_interleukin_8 - _Saveframe_category molecular_system - - _Mol_system_name 'interleukin 8' - _Abbreviation_common ? - - loop_ - _Mol_system_component_name - _Mol_label - - 'interleukin 8' $interleukin_8 - - stop_ - - _System_physical_state ? - _System_oligomer_state ? - _System_paramagnetic ? - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1ILP "A Chain A, Cxcr-1 N-Terminal Peptide Bound To Interleukin-8" . - PDB 1ILQ "A Chain A, Cxcr-1 N-Terminal Peptide Bound To Interleukin-8 (Minimized Mean)" . - PDB 1IL8 "A Chain A, Interleukin 8 (Il-8) (Neutrophil Activation Protein) NAP (NMR, Minimized Mean Structure)" . - PDB 2IL8 "A Chain A, Interleukin 8 (Il-8) (Neutrophil Activation Protein) NAP (NMR,41 Simulated Annealing Structures)" . - PDB 1IKL "Nmr Study Of Monomeric Human Interleukin-8 (Minimized Average Structure)" . - PDB 1IKM "Nmr Study Of Monomeric Human Interleukin-8 (30 Structures)" . - PDB 3IL8 "Interleukin 8" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_interleukin_8 - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common 'interleukin 8' - _Abbreviation_common ? - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 72 - _Mol_residue_sequence -; -SAKELRCQCIKTYSKPFHPK -FIKELRVIESGPHCANTEII -VKLSDGRELCLDPKENWVQR -VVEKFLKRAENS -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 SER 2 ALA 3 LYS 4 GLU 5 LEU - 6 ARG 7 CYS 8 GLN 9 CYS 10 ILE - 11 LYS 12 THR 13 TYR 14 SER 15 LYS - 16 PRO 17 PHE 18 HIS 19 PRO 20 LYS - 21 PHE 22 ILE 23 LYS 24 GLU 25 LEU - 26 ARG 27 VAL 28 ILE 29 GLU 30 SER - 31 GLY 32 PRO 33 HIS 34 CYS 35 ALA - 36 ASN 37 THR 38 GLU 39 ILE 40 ILE - 41 VAL 42 LYS 43 LEU 44 SER 45 ASP - 46 GLY 47 ARG 48 GLU 49 LEU 50 CYS - 51 LEU 52 ASP 53 PRO 54 LYS 55 GLU - 56 ASN 57 TRP 58 VAL 59 GLN 60 ARG - 61 VAL 62 VAL 63 GLU 64 LYS 65 PHE - 66 LEU 67 LYS 68 ARG 69 ALA 70 GLU - 71 ASN 72 SER - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1IKL "Nmr Study Of Monomeric Human Interleukin-8(Minimized Average Structure)" 100.00 72 100 100 2e-36 - PDB 1IKM "Nmr Study Of Monomeric Human Interleukin-8(30 Structures)" 100.00 72 100 100 2e-36 - PDB 1IL8 "A Chain A, Interleukin 8 (Il-8) (NeutrophilActivation Protein) NAP (NMR, Minimized Mean Structure)" 100.00 72 100 100 2e-36 - PDB 1ILP "A Chain A, Cxcr-1 N-Terminal Peptide Bound ToInterleukin-8" 100.00 72 100 100 2e-36 - PDB 1ILQ "A Chain A, Cxcr-1 N-Terminal Peptide Bound ToInterleukin-8 (Minimized Mean)" 100.00 72 100 100 2e-36 - PDB 2IL8 "A Chain A, Interleukin 8 (Il-8) (NeutrophilActivation Protein) NAP (NMR,41 Simulated AnnealingStructures)" 100.00 72 100 100 2e-36 - PDB 3IL8 "Interleukin 8" 100.00 72 100 100 2e-36 - DBJ BAA03245.1 "LUCT/interleukin-8 [Homo sapiens]" 72.73 99 100 100 2e-36 - EMBL CAA77745.1 "interleukin 8 [Homo sapiens]" 74.23 97 100 100 2e-35 - EMBL CAA68742.1 "MDNCF precursor (AA -27 to 72) [Homosapiens]" 72.73 99 100 100 2e-36 - EMBL CAG46948.1 "IL8 [Homo sapiens]" 72.73 99 100 100 2e-36 - GenBank AAA74722.1 "neutrophil-activating factor" 98.63 73 100 100 2e-36 - GenBank AAB01177.1 interleukin-8 98.63 73 100 100 2e-36 - GenBank AAA35611.1 "beta-thromboglobulin-like proteinprecursor" 72.73 99 100 100 2e-36 - GenBank AAA59158.1 "interleukin 8" 72.73 99 100 100 2e-36 - GenBank AAP36775.1 "Homo sapiens interleukin 8 [syntheticconstruct]" 72.00 100 100 100 2e-36 - PIR A37034 "interleukin-8 precursor - human" 72.73 99 100 100 2e-36 - REF NP_000575.1 "interleukin 8 precursor;LUCT/interleukin-8; monocyte derivedneutrophil-activating protein; monocyte-derivedneutrophil chemotactic factor; neutrophil-activatingfactor; neutrophil-activating peptide 1;neutrophil-activating protein 1; lymphocyte-derivedneutrophil-activating factor; T cell chemotacticfactor; granulocyte chemotactic protein 1; CXCchemokine ligand 8; beta-thromboglobulin-like protein;protein 3-10C; emoctakin; small inducible cytokinesubfamily B, member 8 [Homo sapiens]" 72.73 99 100 100 2e-36 - SWISS-PROT P10145 "IL8_HUMAN Interleukin-8 precursor (IL-8)(CXCL8) (Monocyte-derived neutrophil chemotacticfactor) (MDNCF) (T-cell chemotactic factor)(Neutrophil-activating protein 1) (NAP-1) (Protein3-10C) (Granulocyte chemotactic protein 1) (GCP-1)(Monocyte derived neutrophil activating peptide)(MONAP) (Emoctakin) [Contains: MDNCF-a (IL8/NAP1 formI) (GCP/IL-8 protein IV); IL-8(1-77) (MDNCF-b)(IL8/NAP1 form II) (GCP/IL-8 protein II)((ala-IL-8)77); IL-8(6-77) (Lymphocyte-derivedneutrophil-activating factor) (LYNAP) (Neutrop>" 72.73 99 100 100 2e-36 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Genus - _Species - _Strain - _Tissue - - $interleukin_8 human ? Homo sapiens generic monocyte - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Genus - _Species - _Strain - - $interleukin_8 'not available' Escherichia coli HB101 - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - ? ? ? ? - - stop_ - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_condition_set_one - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 5.2 . na - temperature 313 . K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chem_shift_reference_par_set_one - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Chem_shift_units - _Chem_shift_value - - DSS H ppm 0 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_assignment_data_set_one - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_one - - stop_ - - _Sample_conditions_label $sample_condition_set_one - _Chem_shift_reference_set_label $chem_shift_reference_par_set_one - _Mol_system_component_name 'interleukin 8' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 SER HA H 4.16 . 1 - 2 1 SER HB2 H 4.01 . 1 - 3 1 SER HB3 H 4.01 . 1 - 4 2 ALA H H 8.22 . 1 - 5 2 ALA HA H 4.39 . 1 - 6 2 ALA HB H 1.43 . 1 - 7 3 LYS H H 8.22 . 1 - 8 3 LYS HA H 4.25 . 1 - 9 3 LYS HB2 H 1.77 . 1 - 10 3 LYS HB3 H 1.77 . 1 - 11 4 GLU H H 8.24 . 1 - 12 4 GLU HA H 4.30 . 1 - 13 4 GLU HB2 H 1.95 . 2 - 14 4 GLU HB3 H 2.02 . 2 - 15 4 GLU HG2 H 2.25 . 1 - 16 4 GLU HG3 H 2.25 . 1 - 17 5 LEU H H 8.13 . 1 - 18 5 LEU HA H 4.42 . 1 - 19 5 LEU HB2 H 1.54 . 2 - 20 5 LEU HB3 H 1.69 . 2 - 21 5 LEU HG H 1.61 . 1 - 22 5 LEU HD1 H 0.82 . 2 - 23 5 LEU HD2 H 0.90 . 2 - 24 6 ARG H H 8.24 . 1 - 25 6 ARG HA H 4.92 . 1 - 26 6 ARG HB2 H 1.80 . 2 - 27 6 ARG HB3 H 2.10 . 2 - 28 6 ARG HG2 H 1.58 . 1 - 29 6 ARG HG3 H 1.58 . 1 - 30 6 ARG HD2 H 3.20 . 1 - 31 6 ARG HD3 H 3.20 . 1 - 32 6 ARG HE H 7.18 . 1 - 33 7 CYS H H 8.07 . 1 - 34 7 CYS HA H 4.69 . 1 - 35 7 CYS HB2 H 2.72 . 2 - 36 7 CYS HB3 H 4.04 . 2 - 37 8 GLN H H 11.94 . 1 - 38 8 GLN HA H 4.24 . 1 - 39 8 GLN HB2 H 2.03 . 2 - 40 8 GLN HB3 H 2.14 . 2 - 41 8 GLN HG2 H 2.30 . 2 - 42 8 GLN HG3 H 2.41 . 2 - 43 8 GLN HE21 H 6.63 . 2 - 44 8 GLN HE22 H 7.55 . 2 - 45 9 CYS H H 9.58 . 1 - 46 9 CYS HA H 4.76 . 1 - 47 9 CYS HB2 H 2.72 . 2 - 48 9 CYS HB3 H 3.40 . 2 - 49 10 ILE H H 8.58 . 1 - 50 10 ILE HA H 4.18 . 1 - 51 10 ILE HB H 1.94 . 1 - 52 10 ILE HG12 H 1.25 . 2 - 53 10 ILE HG13 H 1.49 . 2 - 54 10 ILE HG2 H 0.96 . 1 - 55 10 ILE HD1 H 0.89 . 1 - 56 11 LYS H H 7.75 . 1 - 57 11 LYS HA H 4.69 . 1 - 58 11 LYS HB2 H 1.87 . 2 - 59 11 LYS HB3 H 1.94 . 2 - 60 11 LYS HG2 H 1.44 . 2 - 61 11 LYS HG3 H 1.49 . 2 - 62 11 LYS HD2 H 1.77 . 1 - 63 11 LYS HD3 H 1.77 . 1 - 64 11 LYS HE2 H 3.06 . 1 - 65 11 LYS HE3 H 3.06 . 1 - 66 12 THR H H 8.29 . 1 - 67 12 THR HA H 4.59 . 1 - 68 12 THR HB H 4.21 . 1 - 69 12 THR HG2 H 1.04 . 1 - 70 13 TYR H H 8.95 . 1 - 71 13 TYR HA H 4.73 . 1 - 72 13 TYR HB2 H 3.18 . 1 - 73 13 TYR HB3 H 3.18 . 1 - 74 13 TYR HD1 H 7.36 . 1 - 75 13 TYR HD2 H 7.36 . 1 - 76 13 TYR HE1 H 7.19 . 1 - 77 13 TYR HE2 H 7.19 . 1 - 78 14 SER H H 8.15 . 1 - 79 14 SER HA H 4.87 . 1 - 80 14 SER HB2 H 3.99 . 2 - 81 14 SER HB3 H 4.02 . 2 - 82 15 LYS H H 6.29 . 1 - 83 15 LYS HA H 4.57 . 1 - 84 15 LYS HB2 H 1.47 . 2 - 85 15 LYS HB3 H 1.64 . 2 - 86 15 LYS HG2 H 1.23 . 1 - 87 15 LYS HG3 H 1.23 . 1 - 88 15 LYS HD2 H 1.66 . 1 - 89 15 LYS HD3 H 1.66 . 1 - 90 15 LYS HE2 H 2.96 . 1 - 91 15 LYS HE3 H 2.96 . 1 - 92 16 PRO HA H 1.63 . 1 - 93 16 PRO HB2 H 1.07 . 2 - 94 16 PRO HB3 H 1.21 . 2 - 95 16 PRO HG2 H 0.17 . 2 - 96 16 PRO HG3 H 1.45 . 2 - 97 16 PRO HD2 H 3.17 . 2 - 98 16 PRO HD3 H 3.50 . 2 - 99 17 PHE H H 5.86 . 1 - 100 17 PHE HA H 4.96 . 1 - 101 17 PHE HB2 H 3.16 . 2 - 102 17 PHE HB3 H 3.23 . 2 - 103 17 PHE HD1 H 7.68 . 1 - 104 17 PHE HD2 H 7.68 . 1 - 105 17 PHE HE1 H 7.34 . 1 - 106 17 PHE HE2 H 7.34 . 1 - 107 17 PHE HZ H 7.17 . 1 - 108 18 HIS H H 8.59 . 1 - 109 18 HIS HA H 4.67 . 1 - 110 18 HIS HB2 H 3.17 . 2 - 111 18 HIS HB3 H 3.29 . 2 - 112 18 HIS HD2 H 7.23 . 1 - 113 18 HIS HE1 H 7.83 . 1 - 114 19 PRO HA H 4.44 . 1 - 115 19 PRO HB2 H 2.13 . 2 - 116 19 PRO HB3 H 2.56 . 2 - 117 19 PRO HG2 H 1.93 . 2 - 118 19 PRO HG3 H 1.98 . 2 - 119 19 PRO HD2 H 2.82 . 2 - 120 19 PRO HD3 H 3.98 . 2 - 121 20 LYS H H 11.53 . 1 - 122 20 LYS HA H 4.30 . 1 - 123 20 LYS HB2 H 1.74 . 2 - 124 20 LYS HB3 H 1.83 . 2 - 125 20 LYS HG2 H 0.32 . 1 - 126 20 LYS HG3 H 0.32 . 1 - 127 20 LYS HD2 H 0.91 . 2 - 128 20 LYS HD3 H 1.10 . 2 - 129 20 LYS HE2 H 2.35 . 1 - 130 20 LYS HE3 H 2.35 . 1 - 131 21 PHE H H 7.79 . 1 - 132 21 PHE HA H 4.59 . 1 - 133 21 PHE HB2 H 2.98 . 2 - 134 21 PHE HB3 H 3.44 . 2 - 135 21 PHE HD1 H 7.70 . 1 - 136 21 PHE HD2 H 7.70 . 1 - 137 21 PHE HE1 H 7.53 . 1 - 138 21 PHE HE2 H 7.53 . 1 - 139 21 PHE HZ H 7.39 . 1 - 140 22 ILE H H 7.82 . 1 - 141 22 ILE HA H 3.70 . 1 - 142 22 ILE HB H 1.69 . 1 - 143 22 ILE HG12 H 0.79 . 2 - 144 22 ILE HG13 H 0.91 . 2 - 145 22 ILE HG2 H -0.07 . 1 - 146 22 ILE HD1 H 0.31 . 1 - 147 23 LYS H H 8.72 . 1 - 148 23 LYS HA H 4.98 . 1 - 149 23 LYS HB2 H 1.59 . 2 - 150 23 LYS HB3 H 2.00 . 2 - 151 24 GLU H H 7.69 . 1 - 152 24 GLU HA H 5.40 . 1 - 153 24 GLU HB2 H 1.98 . 2 - 154 24 GLU HB3 H 2.08 . 2 - 155 24 GLU HG2 H 2.26 . 1 - 156 24 GLU HG3 H 2.26 . 1 - 157 25 LEU H H 8.96 . 1 - 158 25 LEU HA H 4.97 . 1 - 159 25 LEU HB2 H 1.35 . 2 - 160 25 LEU HB3 H 1.90 . 2 - 161 25 LEU HG H 1.50 . 1 - 162 25 LEU HD1 H 0.85 . 2 - 163 25 LEU HD2 H 0.99 . 2 - 164 26 ARG H H 9.33 . 1 - 165 26 ARG HA H 5.74 . 1 - 166 26 ARG HB2 H 1.74 . 2 - 167 26 ARG HB3 H 1.51 . 2 - 168 26 ARG HG2 H 1.80 . 2 - 169 26 ARG HG3 H 1.89 . 2 - 170 26 ARG HD2 H 3.11 . 1 - 171 26 ARG HD3 H 3.11 . 1 - 172 26 ARG HE H 7.28 . 1 - 173 27 VAL H H 9.42 . 1 - 174 27 VAL HA H 5.12 . 1 - 175 27 VAL HB H 2.26 . 1 - 176 27 VAL HG1 H 0.80 . 2 - 177 27 VAL HG2 H 1.10 . 2 - 178 28 ILE H H 9.38 . 1 - 179 28 ILE HA H 4.67 . 1 - 180 28 ILE HB H 2.07 . 1 - 181 28 ILE HG12 H 0.99 . 2 - 182 28 ILE HG13 H 1.43 . 2 - 183 28 ILE HG2 H 1.08 . 1 - 184 28 ILE HD1 H 0.87 . 1 - 185 29 GLU H H 8.39 . 1 - 186 29 GLU HA H 4.47 . 1 - 187 29 GLU HB2 H 2.24 . 2 - 188 29 GLU HB3 H 2.46 . 2 - 189 29 GLU HG2 H 3.14 . 1 - 190 29 GLU HG3 H 3.14 . 1 - 191 30 SER H H 7.67 . 1 - 192 30 SER HA H 4.20 . 1 - 193 30 SER HB2 H 3.76 . 2 - 194 30 SER HB3 H 3.91 . 2 - 195 31 GLY H H 8.21 . 1 - 196 31 GLY HA2 H 4.14 . 2 - 197 31 GLY HA3 H 4.23 . 2 - 198 32 PRO HA H 4.21 . 1 - 199 32 PRO HB2 H 1.79 . 2 - 200 32 PRO HB3 H 2.37 . 2 - 201 32 PRO HG2 H 1.99 . 2 - 202 32 PRO HG3 H 2.04 . 2 - 203 32 PRO HD2 H 3.84 . 2 - 204 32 PRO HD3 H 3.66 . 2 - 205 33 HIS H H 8.31 . 1 - 206 33 HIS HA H 4.50 . 1 - 207 33 HIS HB2 H 3.05 . 1 - 208 33 HIS HB3 H 3.05 . 1 - 209 33 HIS HD2 H 7.10 . 1 - 210 33 HIS HE1 H 8.02 . 1 - 211 34 CYS H H 6.74 . 1 - 212 34 CYS HA H 4.54 . 1 - 213 34 CYS HB2 H 2.78 . 2 - 214 34 CYS HB3 H 3.02 . 2 - 215 35 ALA H H 8.73 . 1 - 216 35 ALA HA H 4.23 . 1 - 217 35 ALA HB H 1.42 . 1 - 218 36 ASN H H 7.41 . 1 - 219 36 ASN HA H 5.14 . 1 - 220 36 ASN HB2 H 2.58 . 2 - 221 36 ASN HB3 H 2.83 . 2 - 222 36 ASN HD21 H 6.96 . 2 - 223 36 ASN HD22 H 7.53 . 2 - 224 37 THR H H 9.07 . 1 - 225 37 THR HA H 4.59 . 1 - 226 37 THR HB H 4.10 . 1 - 227 37 THR HG2 H 0.96 . 1 - 228 38 GLU H H 8.48 . 1 - 229 38 GLU HA H 4.98 . 1 - 230 38 GLU HB2 H 2.03 . 1 - 231 38 GLU HB3 H 2.03 . 1 - 232 38 GLU HG2 H 2.48 . 1 - 233 38 GLU HG3 H 2.48 . 1 - 234 39 ILE H H 8.71 . 1 - 235 39 ILE HA H 4.90 . 1 - 236 39 ILE HB H 1.95 . 1 - 237 39 ILE HG12 H 1.12 . 2 - 238 39 ILE HG13 H 1.53 . 2 - 239 39 ILE HG2 H 0.70 . 1 - 240 39 ILE HD1 H 0.69 . 1 - 241 40 ILE H H 9.32 . 1 - 242 40 ILE HA H 5.09 . 1 - 243 40 ILE HB H 1.59 . 1 - 244 40 ILE HG12 H 1.15 . 2 - 245 40 ILE HG13 H 1.47 . 2 - 246 40 ILE HG2 H 0.80 . 1 - 247 40 ILE HD1 H 0.75 . 1 - 248 41 VAL H H 9.26 . 1 - 249 41 VAL HA H 5.39 . 1 - 250 41 VAL HB H 2.07 . 1 - 251 41 VAL HG1 H 0.88 . 2 - 252 41 VAL HG2 H 0.95 . 2 - 253 42 LYS H H 8.37 . 1 - 254 42 LYS HA H 5.20 . 1 - 255 42 LYS HB2 H 1.58 . 2 - 256 42 LYS HB3 H 1.75 . 2 - 257 42 LYS HG2 H 1.33 . 1 - 258 42 LYS HG3 H 1.33 . 1 - 259 42 LYS HD2 H 1.59 . 1 - 260 42 LYS HD3 H 1.59 . 1 - 261 42 LYS HE2 H 2.88 . 1 - 262 42 LYS HE3 H 2.88 . 1 - 263 43 LEU H H 8.93 . 1 - 264 43 LEU HA H 5.45 . 1 - 265 43 LEU HB2 H 1.50 . 2 - 266 43 LEU HB3 H 2.13 . 2 - 267 43 LEU HG H 1.32 . 1 - 268 43 LEU HD1 H 0.29 . 2 - 269 43 LEU HD2 H 0.33 . 2 - 270 44 SER H H 9.32 . 1 - 271 44 SER HA H 4.11 . 1 - 272 44 SER HB2 H 3.93 . 2 - 273 44 SER HB3 H 4.19 . 2 - 274 45 ASP H H 7.33 . 1 - 275 45 ASP HA H 4.61 . 1 - 276 45 ASP HB2 H 2.50 . 2 - 277 45 ASP HB3 H 3.04 . 2 - 278 46 GLY H H 7.99 . 1 - 279 46 GLY HA2 H 3.55 . 2 - 280 46 GLY HA3 H 4.18 . 2 - 281 47 ARG H H 7.88 . 1 - 282 47 ARG HA H 4.10 . 1 - 283 47 ARG HB2 H 1.31 . 2 - 284 47 ARG HB3 H 1.83 . 2 - 285 47 ARG HG2 H 1.57 . 1 - 286 47 ARG HG3 H 1.57 . 1 - 287 47 ARG HD2 H 2.86 . 2 - 288 47 ARG HD3 H 3.19 . 2 - 289 47 ARG HE H 8.04 . 1 - 290 48 GLU H H 8.09 . 1 - 291 48 GLU HA H 5.38 . 1 - 292 48 GLU HB2 H 1.80 . 2 - 293 48 GLU HB3 H 1.90 . 2 - 294 48 GLU HG2 H 2.10 . 1 - 295 48 GLU HG3 H 2.10 . 1 - 296 49 LEU H H 8.86 . 1 - 297 49 LEU HA H 4.76 . 1 - 298 49 LEU HB2 H 1.31 . 2 - 299 49 LEU HB3 H 1.40 . 2 - 300 49 LEU HG H 1.13 . 1 - 301 49 LEU HD1 H 0.10 . 2 - 302 49 LEU HD2 H 0.50 . 2 - 303 50 CYS H H 8.65 . 1 - 304 50 CYS HA H 5.90 . 1 - 305 50 CYS HB2 H 3.15 . 2 - 306 50 CYS HB3 H 4.07 . 2 - 307 51 LEU H H 8.29 . 1 - 308 51 LEU HA H 4.97 . 1 - 309 51 LEU HB2 H 1.27 . 2 - 310 51 LEU HB3 H 1.50 . 2 - 311 51 LEU HG H 1.02 . 1 - 312 51 LEU HD1 H 0.80 . 1 - 313 51 LEU HD2 H 0.80 . 1 - 314 52 ASP H H 9.17 . 1 - 315 52 ASP HA H 4.81 . 1 - 316 52 ASP HB2 H 2.56 . 2 - 317 52 ASP HB3 H 2.97 . 2 - 318 53 PRO HA H 4.02 . 1 - 319 53 PRO HB2 H 3.25 . 2 - 320 53 PRO HB3 H 3.40 . 2 - 321 53 PRO HG2 H 1.84 . 2 - 322 53 PRO HG3 H 1.97 . 2 - 323 53 PRO HD2 H 4.15 . 2 - 324 53 PRO HD3 H 4.22 . 2 - 325 54 LYS H H 8.03 . 1 - 326 54 LYS HA H 4.03 . 1 - 327 54 LYS HB2 H 1.85 . 1 - 328 54 LYS HB3 H 1.85 . 1 - 329 54 LYS HG2 H 1.48 . 1 - 330 54 LYS HG3 H 1.48 . 1 - 331 54 LYS HD2 H 1.74 . 1 - 332 54 LYS HD3 H 1.74 . 1 - 333 54 LYS HE2 H 3.06 . 1 - 334 54 LYS HE3 H 3.06 . 1 - 335 55 GLU H H 7.39 . 1 - 336 55 GLU HA H 4.26 . 1 - 337 55 GLU HB2 H 1.64 . 2 - 338 55 GLU HB3 H 1.83 . 2 - 339 55 GLU HG2 H 2.22 . 2 - 340 55 GLU HG3 H 2.39 . 2 - 341 56 ASN H H 8.96 . 1 - 342 56 ASN HA H 4.12 . 1 - 343 56 ASN HB2 H 2.84 . 2 - 344 56 ASN HB3 H 2.99 . 2 - 345 56 ASN HD21 H 6.94 . 2 - 346 56 ASN HD22 H 7.67 . 2 - 347 57 TRP H H 9.14 . 1 - 348 57 TRP HA H 4.29 . 1 - 349 57 TRP HB2 H 3.27 . 2 - 350 57 TRP HB3 H 3.51 . 2 - 351 57 TRP HD1 H 7.61 . 1 - 352 57 TRP HE1 H 10.12 . 1 - 353 57 TRP HE3 H 7.30 . 1 - 354 57 TRP HZ2 H 7.28 . 1 - 355 57 TRP HZ3 H 6.21 . 1 - 356 57 TRP HH2 H 7.00 . 1 - 357 58 VAL H H 5.80 . 1 - 358 58 VAL HA H 2.70 . 1 - 359 58 VAL HB H 1.93 . 1 - 360 58 VAL HG1 H 0.42 . 2 - 361 58 VAL HG2 H 0.33 . 2 - 362 59 GLN H H 7.38 . 1 - 363 59 GLN HA H 3.60 . 1 - 364 59 GLN HB2 H 2.05 . 2 - 365 59 GLN HB3 H 4.04 . 2 - 366 59 GLN HG2 H 1.93 . 2 - 367 59 GLN HG3 H 2.57 . 2 - 368 59 GLN HE21 H 6.62 . 2 - 369 59 GLN HE22 H 7.93 . 2 - 370 60 ARG H H 7.93 . 1 - 371 60 ARG HA H 4.21 . 1 - 372 60 ARG HB2 H 1.92 . 2 - 373 60 ARG HB3 H 2.04 . 2 - 374 60 ARG HG2 H 1.79 . 1 - 375 60 ARG HG3 H 1.79 . 1 - 376 60 ARG HD2 H 3.26 . 1 - 377 60 ARG HD3 H 3.26 . 1 - 378 61 VAL H H 8.47 . 1 - 379 61 VAL HA H 3.91 . 1 - 380 61 VAL HB H 2.28 . 1 - 381 61 VAL HG1 H 1.13 . 2 - 382 61 VAL HG2 H 1.21 . 2 - 383 62 VAL H H 8.38 . 1 - 384 62 VAL HA H 3.62 . 1 - 385 62 VAL HB H 2.17 . 1 - 386 62 VAL HG1 H 0.93 . 1 - 387 62 VAL HG2 H 0.93 . 1 - 388 63 GLU H H 7.54 . 1 - 389 63 GLU HA H 3.93 . 1 - 390 63 GLU HB2 H 2.16 . 2 - 391 63 GLU HB3 H 2.24 . 2 - 392 63 GLU HG2 H 2.40 . 1 - 393 63 GLU HG3 H 2.40 . 1 - 394 64 LYS H H 8.13 . 1 - 395 64 LYS HA H 4.02 . 1 - 396 64 LYS HB2 H 1.85 . 2 - 397 64 LYS HB3 H 2.00 . 2 - 398 64 LYS HG2 H 1.59 . 2 - 399 64 LYS HG3 H 2.06 . 2 - 400 64 LYS HD2 H 1.69 . 1 - 401 64 LYS HD3 H 1.69 . 1 - 402 64 LYS HE2 H 3.00 . 1 - 403 64 LYS HE3 H 3.00 . 1 - 404 65 PHE H H 8.50 . 1 - 405 65 PHE HA H 4.23 . 1 - 406 65 PHE HB2 H 3.21 . 2 - 407 65 PHE HB3 H 3.27 . 2 - 408 65 PHE HD1 H 7.14 . 1 - 409 65 PHE HD2 H 7.14 . 1 - 410 65 PHE HE1 H 7.20 . 1 - 411 65 PHE HE2 H 7.20 . 1 - 412 65 PHE HZ H 6.93 . 1 - 413 66 LEU H H 8.41 . 1 - 414 66 LEU HA H 3.43 . 1 - 415 66 LEU HB2 H 1.60 . 2 - 416 66 LEU HB3 H 1.68 . 2 - 417 66 LEU HG H 1.68 . 1 - 418 66 LEU HD1 H 0.86 . 1 - 419 66 LEU HD2 H 0.86 . 1 - 420 67 LYS H H 7.89 . 1 - 421 67 LYS HA H 3.89 . 1 - 422 67 LYS HB2 H 1.80 . 2 - 423 67 LYS HB3 H 1.85 . 2 - 424 67 LYS HG2 H 1.49 . 2 - 425 67 LYS HG3 H 1.53 . 2 - 426 67 LYS HD2 H 1.64 . 1 - 427 67 LYS HD3 H 1.64 . 1 - 428 67 LYS HE2 H 2.95 . 1 - 429 67 LYS HE3 H 2.95 . 1 - 430 68 ARG H H 7.49 . 1 - 431 68 ARG HA H 4.04 . 1 - 432 68 ARG HB2 H 1.83 . 2 - 433 68 ARG HB3 H 1.96 . 2 - 434 68 ARG HG2 H 1.41 . 2 - 435 68 ARG HG3 H 1.69 . 2 - 436 68 ARG HD2 H 3.00 . 1 - 437 68 ARG HD3 H 3.00 . 1 - 438 69 ALA H H 8.53 . 1 - 439 69 ALA HA H 3.98 . 1 - 440 69 ALA HB H 0.81 . 1 - 441 70 GLU H H 8.12 . 1 - 442 70 GLU HA H 3.82 . 1 - 443 70 GLU HB2 H 2.04 . 2 - 444 70 GLU HB3 H 2.10 . 2 - 445 70 GLU HG2 H 2.57 . 1 - 446 70 GLU HG3 H 2.57 . 1 - 447 71 ASN H H 7.43 . 1 - 448 71 ASN HA H 4.75 . 1 - 449 71 ASN HB2 H 2.65 . 2 - 450 71 ASN HB3 H 2.99 . 2 - 451 71 ASN HD21 H 6.94 . 2 - 452 71 ASN HD22 H 7.66 . 2 - 453 72 SER H H 7.67 . 1 - 454 72 SER HA H 4.14 . 1 - 455 72 SER HB2 H 3.90 . 1 - 456 72 SER HB3 H 3.90 . 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr29.str.corr b/train_model/shifts/bmr29.str.corr deleted file mode 100644 index e867ef9..0000000 --- a/train_model/shifts/bmr29.str.corr +++ /dev/null @@ -1,789 +0,0 @@ -data_29 - -#Corrected using PDB structure: 1POH_ -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 3 Q HA 5.71 4.79 -# 11 P HA 5.71 4.24 -# 46 S HA 3.24 4.33 -# 53 L HA 3.62 4.36 -# 63 I HA 4.01 4.86 -# 71 Q HA 4.85 3.81 -# 73 A HA 3.81 2.58 -# 84 L HA 1.91 4.00 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -# 12 N H 9.18 12.00 -# 30 T H 11.01 8.81 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.04 N/A N/A N/A N/A 0.02 -# -#bmr29.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr29.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.04 N/A N/A N/A N/A +/-0.10 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.687 N/A N/A N/A N/A 0.398 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.161 N/A N/A N/A N/A 0.461 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Two-Dimensional 1H NMR studies of Histidine-Containing Protein from Escherichia -coli. 1. Sequential Resonance Assignments -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Klevit Rachel E. . - 2 Drobny Gary P. . - 3 Waygood E. Bruce . - - stop_ - - _BMRB_accession_number 29 - _BMRB_flat_file_name bmr29.str - _Entry_type revision - _Submission_date 1995-07-31 - _Accession_date 1996-04-13 - _Entry_origination BMRB - _NMR_STAR_version 2.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 300 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' - 1996-04-13 revision BMRB 'Link to the Protein Data Bank added' - 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' - 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full -; - Klevit, Rachel E., Drobny, Gary P., Waygood, E. Bruce, - "Two-Dimensional 1H NMR studies of Histidine-Containing Protein from - Escherichia coli. 1. Sequential Resonance Assignments," - Biochemistry 25, 7760-7769 (1986). -; - _Citation_title -; -Two-Dimensional 1H NMR studies of Histidine-Containing Protein from Escherichia -coli. 1. Sequential Resonance Assignments -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Klevit Rachel E. . - 2 Drobny Gary P. . - 3 Waygood E. Bruce . - - stop_ - - _Journal_abbreviation Biochemistry - _Journal_volume 25 - _Page_first 7760 - _Page_last 7769 - _Year 1986 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_phosphocarrier_protein_HPr - _Saveframe_category molecular_system - - _Mol_system_name 'phosphocarrier protein HPr' - _Abbreviation_common ? - - loop_ - _Mol_system_component_name - _Mol_label - - 'phosphocarrier protein HPr' $phosphocarrier_protein_HPr - - stop_ - - _System_physical_state ? - _System_oligomer_state ? - _System_paramagnetic ? - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1GGR "B Chain B, Complex Of Enzyme Iiaglc And The Histidine-Containing Phosphocarrier Protein Hpr From Escherichia Coli Nmr, Restrained Regularized Mean Structure" . - PDB 1POH "Phosphotransferase (Histidine-Containing Phosphocarrier Protein) (Hpr)" . - PDB 2JEL "P Chain P, Jel42 FabHPR COMPLEX" . - PDB 3EZE "B Chain B, Complex Of The Amino Terminal Domain Of Enzyme I And The Histidine-Containing Phosphocarrier Protein Hpr From Escherichia Coli Nmr, Restrained Regularized Mean Structure" . - PDB 3EZA "B Chain B, Complex Of The Amino Terminal Domain Of Enzyme I And The Histidine-Containing Phosphocarrier Protein Hpr From Escherichia Coli Nmr, Restrained Regularized Mean Structure" . - PDB 3EZB "B Chain B, Complex Of The Amino Terminal Domain Of Enzyme I And The Histidine-Containing Phosphocarrier Protein Hpr From Escherichia Coli" . - PDB 1PFH "The Phosphorylated Form Of The Histidine-Containing Phosphocarrier Protein Hpr" . - PDB 1HDN "Histidine-Containing Phosphocarrier Protein (Hpr) (Nmr, 30 Structures)" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_phosphocarrier_protein_HPr - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common 'phosphocarrier protein HPr' - _Name_variant P650 - _Abbreviation_common ? - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 85 - _Mol_residue_sequence -; -MFQQEVTITAPNGLHTRPAA -QFVKEAKGFTSEITVTSNGK -SASAKSLFKLQTLGLTQGTV -VTISAEGEDEQKAVEHLVKL -MAELE -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 PHE 3 GLN 4 GLN 5 GLU - 6 VAL 7 THR 8 ILE 9 THR 10 ALA - 11 PRO 12 ASN 13 GLY 14 LEU 15 HIS - 16 THR 17 ARG 18 PRO 19 ALA 20 ALA - 21 GLN 22 PHE 23 VAL 24 LYS 25 GLU - 26 ALA 27 LYS 28 GLY 29 PHE 30 THR - 31 SER 32 GLU 33 ILE 34 THR 35 VAL - 36 THR 37 SER 38 ASN 39 GLY 40 LYS - 41 SER 42 ALA 43 SER 44 ALA 45 LYS - 46 SER 47 LEU 48 PHE 49 LYS 50 LEU - 51 GLN 52 THR 53 LEU 54 GLY 55 LEU - 56 THR 57 GLN 58 GLY 59 THR 60 VAL - 61 VAL 62 THR 63 ILE 64 SER 65 ALA - 66 GLU 67 GLY 68 GLU 69 ASP 70 GLU - 71 GLN 72 LYS 73 ALA 74 VAL 75 GLU - 76 HIS 77 LEU 78 VAL 79 LYS 80 LEU - 81 MET 82 ALA 83 GLU 84 LEU 85 GLU - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1GGR "B Chain B, Complex Of Enzyme Iiaglc And TheHistidine-Containing Phosphocarrier Protein Hpr FromEscherichia Coli Nmr, Restrained Regularized MeanStructure" 100.00 85 100 100 4e-40 - PDB 1HDN "Histidine-Containing Phosphocarrier Protein(Hpr) (Nmr, 30 Structures)" 100.00 85 100 100 4e-40 - PDB 1J6T "B Chain B, Complex Of Enzyme Iiamtl And TheHistidine-Containing Phosphocarrier Protein Hpr FromEscherichia Coli Nmr, Restrained Regularized MeanStructure" 100.00 85 100 100 4e-40 - PDB 1PFH "The Phosphorylated Form Of TheHistidine-Containing Phosphocarrier Protein Hpr" 100.00 85 100 100 4e-40 - PDB 1POH "Phosphotransferase (Histidine-ContainingPhosphocarrier Protein) (Hpr)" 100.00 85 100 100 4e-40 - PDB 2JEL "P Chain P, Jel42 FabHPR COMPLEX" 100.00 85 100 100 4e-40 - PDB 3EZA "B Chain B, Complex Of The Amino TerminalDomain Of Enzyme I And The Histidine-ContainingPhosphocarrier Protein Hpr From Escherichia Coli Nmr,Restrained Regularized Mean Structure" 100.00 85 100 100 4e-40 - PDB 3EZB "B Chain B, Complex Of The Amino TerminalDomain Of Enzyme I And The Histidine-ContainingPhosphocarrier Protein Hpr From Escherichia Coli" 100.00 85 100 100 4e-40 - PDB 3EZE "B Chain B, Complex Of The Amino TerminalDomain Of Enzyme I And The Histidine-ContainingPhosphocarrier Protein Hpr From Escherichia Coli Nmr,Restrained Regularized Mean Structure" 100.00 85 100 100 4e-40 - PDB 1CM2 "A Chain A, Structure Of His15asp Hpr AfterHydrolysis Of Ringed Species." 100.00 85 99 99 4e-39 - PDB 1CM3 "A Chain A, His15asp Hpr From E. Coli" 100.00 85 99 99 4e-39 - PDB 1OPD "Histidine-Containing Protein (Hpr), MutantWith Ser 46 Replaced By Asp (S46d)" 100.00 85 98 99 3e-39 - DBJ BAA16289.1 "PHOSPHOCARRIER PROTEIN HPR(HISTIDINE-CONTAINING PROTEIN). [Escherichia coli]" 100.00 85 100 100 4e-40 - DBJ BAB36710.1 "PTS system protein HPr [Escherichiacoli O157:H7]" 100.00 85 100 100 4e-40 - DBJ BAB92987.1 "HPr of PTS system [Serratiamarcescens]" 100.00 85 99 100 9e-40 - EMBL CAA32865.1 "unnamed protein product [Salmonellatyphimurium]" 100.00 85 100 100 4e-40 - EMBL CAD07663.1 "phosphocarrier protein HPr[Salmonella enterica subsp. enterica serovar Typhi]" 100.00 85 100 100 4e-40 - EMBL CAA35818.1 "unnamed protein product [Klebsiellapneumoniae]" 100.00 85 99 100 7e-40 - EMBL CAC92237.1 "PTS system, phosphocarrier protein[Yersinia pestis CO92]" 100.00 85 98 100 3e-39 - EMBL CAG73805.1 "PTS system phosphocarrier protein[Erwinia carotovora subsp. atroseptica SCRI1043]" 100.00 85 98 100 2e-39 - GenBank AAA23655.1 "ptsH protein" 100.00 85 100 100 4e-40 - GenBank AAA24384.1 "HPr protein (EC 2.7.1.68)" 100.00 85 100 100 4e-40 - GenBank AAA24438.1 "histidine-containing protein" 100.00 85 100 100 4e-40 - GenBank AAA24440.1 HPr 100.00 85 100 100 4e-40 - GenBank AAA27052.1 "ptsH protein" 100.00 85 100 100 4e-40 - PIR AE0810 "phosphocarrier protein HPr [imported] -Salmonella enterica subsp. enterica serovar Typhi(strain CT18)" 100.00 85 100 100 4e-40 - PIR B85884 "PTS system protein HPr [imported] -Escherichia coli (strain O157:H7, substrain EDL933)" 100.00 85 100 100 4e-40 - PIR G91039 "PTS system protein HPr [imported] -Escherichia coli (strain O157:H7, substrain RIMD0509952)" 100.00 85 100 100 4e-40 - PIR WQEBPH "phosphotransferase systemphosphohistidine-containing protein - Salmonellatyphimurium" 100.00 85 100 100 4e-40 - PIR WQECPH "phosphotransferase systemphosphohistidine-containing protein [validated] -Escherichia coli (strain K-12)" 100.00 85 100 100 4e-40 - PRF 1107231B "protein,His containing" 100.00 85 100 100 4e-40 - REF NP_288977.1 "PTS system protein HPr [Escherichiacoli O157:H7 EDL933]" 100.00 85 100 100 4e-40 - REF NP_311314.1 "Hpr; PTS system protein [Escherichiacoli O157:H7]" 100.00 85 100 100 4e-40 - REF NP_416910.1 "PTS system protein HPr; PTS familyHpr protein, phosphohistidinoprotein-hexosephosphotransferase [Escherichia coli K12]" 100.00 85 100 100 4e-40 - REF NP_456968.1 "phosphocarrier protein HPr[Salmonella enterica subsp. enterica serovar Typhi str.CT18]" 100.00 85 100 100 4e-40 - REF NP_461366.1 "phosphohistidinoprotein-hexosephosphotransferase [Salmonella typhimurium LT2]" 100.00 85 100 100 4e-40 - SWISS-PROT P07006 "PTHP_ECOLI Phosphocarrier protein HPr(Histidine-containing protein)" 100.00 85 100 100 4e-40 - SWISS-PROT P16481 "PTHP_KLEPN Phosphocarrier protein HPr(Histidine-containing protein)" 100.00 85 99 100 7e-40 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Genus - _Species - _Strain - - $phosphocarrier_protein_HPr . ? Escherichia coli 'strain P650' - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - - $phosphocarrier_protein_HPr 'not available' - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - ? ? ? ? - - stop_ - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_condition_set_one - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 6.5 . na - temperature 303 . K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chem_shift_reference_par_set_one - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Chem_shift_units - _Chem_shift_value - - DSS H ppm 0 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_assignment_data_set_one - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_one - - stop_ - - _Sample_conditions_label $sample_condition_set_one - _Chem_shift_reference_set_label $chem_shift_reference_par_set_one - _Mol_system_component_name 'phosphocarrier protein HPr' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 MET HA H 4.60 . 1 - 2 1 MET HB2 H 2.09 . 1 - 3 1 MET HB3 H 2.09 . 1 - 4 2 PHE H H 8.99 . 1 - 5 2 PHE HA H 4.85 . 1 - 6 2 PHE HB2 H 3.17 . 2 - 7 2 PHE HB3 H 2.62 . 2 - 8 3 GLN H H 7.72 . 1 - 9 3 GLN HA H 5.75 . 1 - 10 3 GLN HB2 H 1.86 . 2 - 11 3 GLN HB3 H 1.71 . 2 - 12 4 GLN H H 8.57 . 1 - 13 4 GLN HA H 4.42 . 1 - 14 4 GLN HB2 H 1.84 . 1 - 15 4 GLN HB3 H 1.84 . 1 - 16 5 GLU H H 8.33 . 1 - 17 5 GLU HA H 5.45 . 1 - 18 5 GLU HB2 H 1.83 . 1 - 19 5 GLU HB3 H 1.83 . 1 - 20 6 VAL H H 9.27 . 1 - 21 6 VAL HA H 4.56 . 1 - 22 6 VAL HB H 2.12 . 1 - 23 7 THR H H 8.23 . 1 - 24 7 THR HA H 4.90 . 1 - 25 7 THR HB H 3.84 . 1 - 26 8 ILE H H 8.73 . 1 - 27 8 ILE HA H 3.97 . 1 - 28 8 ILE HB H 2.10 . 1 - 29 9 THR H H 8.64 . 1 - 30 9 THR HA H 4.55 . 1 - 31 9 THR HB H 4.41 . 1 - 32 10 ALA H H 7.51 . 1 - 33 10 ALA HA H 4.57 . 1 - 34 10 ALA HB H 1.34 . 1 - 35 11 PRO HA H 5.75 . 1 - 36 12 ASN H H 9.16 . 1 - 37 12 ASN HA H 4.42 . 1 - 38 12 ASN HB2 H 3.20 . 2 - 39 12 ASN HB3 H 3.50 . 2 - 40 13 GLY H H 8.64 . 1 - 41 13 GLY HA2 H 3.61 . 2 - 42 13 GLY HA3 H 4.15 . 2 - 43 14 LEU H H 7.95 . 1 - 44 14 LEU HA H 4.67 . 1 - 45 14 LEU HB2 H 1.85 . 1 - 46 14 LEU HB3 H 1.85 . 1 - 47 15 HIS H H 9.14 . 1 - 48 15 HIS HA H 4.72 . 1 - 49 15 HIS HB2 H 3.18 . 2 - 50 15 HIS HB3 H 3.47 . 2 - 51 16 THR H H 8.12 . 1 - 52 16 THR HA H 3.76 . 1 - 53 16 THR HB H 4.22 . 1 - 54 17 ARG H H 8.53 . 1 - 55 17 ARG HA H 4.36 . 1 - 56 17 ARG HB2 H 1.95 . 2 - 57 17 ARG HB3 H 2.00 . 2 - 58 18 PRO HA H 4.06 . 1 - 59 18 PRO HB2 H 2.46 . 2 - 60 18 PRO HB3 H 2.32 . 2 - 61 19 ALA H H 7.79 . 1 - 62 19 ALA HA H 4.32 . 1 - 63 19 ALA HB H 1.56 . 1 - 64 20 ALA H H 8.36 . 1 - 65 20 ALA HA H 4.08 . 1 - 66 20 ALA HB H 1.57 . 1 - 67 21 GLN H H 7.64 . 1 - 68 21 GLN HA H 4.11 . 1 - 69 21 GLN HB2 H 2.26 . 1 - 70 21 GLN HB3 H 2.26 . 1 - 71 22 PHE H H 8.53 . 1 - 72 22 PHE HA H 3.92 . 1 - 73 22 PHE HB2 H 3.58 . 2 - 74 22 PHE HB3 H 3.01 . 2 - 75 23 VAL H H 8.38 . 1 - 76 23 VAL HA H 4.18 . 1 - 77 23 VAL HB H 2.09 . 1 - 78 24 LYS H H 7.74 . 1 - 79 24 LYS HA H 3.88 . 1 - 80 24 LYS HB2 H 2.11 . 1 - 81 24 LYS HB3 H 2.11 . 1 - 82 25 GLU H H 8.13 . 1 - 83 25 GLU HA H 3.99 . 1 - 84 25 GLU HB2 H 1.99 . 1 - 85 25 GLU HB3 H 1.99 . 1 - 86 26 ALA H H 8.83 . 1 - 87 26 ALA HA H 3.98 . 1 - 88 26 ALA HB H 1.22 . 1 - 89 27 LYS H H 8.02 . 1 - 90 27 LYS HA H 3.91 . 1 - 91 27 LYS HB2 H 1.97 . 1 - 92 27 LYS HB3 H 1.97 . 1 - 93 28 GLY H H 7.56 . 1 - 94 28 GLY HA2 H 3.41 . 2 - 95 28 GLY HA3 H 3.92 . 2 - 96 29 PHE H H 9.17 . 1 - 97 29 PHE HA H 4.73 . 1 - 98 29 PHE HB2 H 2.78 . 2 - 99 29 PHE HB3 H 3.35 . 2 - 100 30 THR H H 10.99 . 1 - 101 30 THR HA H 4.18 . 1 - 102 30 THR HB H 4.24 . 1 - 103 31 SER H H 9.82 . 1 - 104 31 SER HA H 4.42 . 1 - 105 31 SER HB2 H 2.83 . 2 - 106 31 SER HB3 H 3.09 . 2 - 107 32 GLU H H 7.88 . 1 - 108 32 GLU HA H 4.47 . 1 - 109 32 GLU HB2 H 2.05 . 1 - 110 32 GLU HB3 H 2.05 . 1 - 111 33 ILE H H 9.06 . 1 - 112 33 ILE HA H 5.14 . 1 - 113 33 ILE HB H 1.40 . 1 - 114 34 THR H H 9.73 . 1 - 115 34 THR HA H 4.97 . 1 - 116 34 THR HB H 3.87 . 1 - 117 35 VAL H H 9.29 . 1 - 118 35 VAL HA H 4.90 . 1 - 119 35 VAL HB H 1.85 . 1 - 120 36 THR H H 8.95 . 1 - 121 36 THR HA H 5.50 . 1 - 122 36 THR HB H 3.77 . 1 - 123 37 SER H H 9.11 . 1 - 124 37 SER HA H 4.77 . 1 - 125 37 SER HB2 H 3.65 . 1 - 126 37 SER HB3 H 3.65 . 1 - 127 38 ASN H H 8.80 . 1 - 128 38 ASN HA H 4.93 . 1 - 129 38 ASN HB2 H 2.71 . 2 - 130 38 ASN HB3 H 2.86 . 2 - 131 39 GLY H H 8.05 . 1 - 132 39 GLY HA2 H 3.41 . 2 - 133 39 GLY HA3 H 4.19 . 2 - 134 40 LYS H H 8.11 . 1 - 135 40 LYS HA H 4.51 . 1 - 136 40 LYS HB2 H 1.98 . 1 - 137 40 LYS HB3 H 1.98 . 1 - 138 41 SER H H 8.42 . 1 - 139 41 SER HA H 5.85 . 1 - 140 41 SER HB2 H 3.52 . 2 - 141 41 SER HB3 H 3.63 . 2 - 142 42 ALA H H 9.16 . 1 - 143 42 ALA HA H 4.59 . 1 - 144 42 ALA HB H 1.19 . 1 - 145 43 SER H H 8.17 . 1 - 146 43 SER HA H 4.87 . 1 - 147 43 SER HB2 H 4.13 . 2 - 148 43 SER HB3 H 3.71 . 2 - 149 44 ALA H H 8.42 . 1 - 150 44 ALA HA H 4.23 . 1 - 151 44 ALA HB H 1.30 . 1 - 152 45 LYS H H 7.68 . 1 - 153 45 LYS HA H 4.12 . 1 - 154 45 LYS HB2 H 1.98 . 1 - 155 45 LYS HB3 H 1.98 . 1 - 156 46 SER H H 7.74 . 1 - 157 46 SER HA H 3.28 . 1 - 158 46 SER HB2 H 1.42 . 2 - 159 46 SER HB3 H 1.50 . 2 - 160 47 LEU H H 7.49 . 1 - 161 47 LEU HA H 3.88 . 1 - 162 47 LEU HB2 H 1.79 . 1 - 163 47 LEU HB3 H 1.79 . 1 - 164 48 PHE H H 8.30 . 1 - 165 48 PHE HA H 4.37 . 1 - 166 48 PHE HB2 H 2.98 . 2 - 167 48 PHE HB3 H 3.20 . 2 - 168 49 LYS H H 7.68 . 1 - 169 49 LYS HA H 4.34 . 1 - 170 49 LYS HB2 H 1.47 . 1 - 171 49 LYS HB3 H 1.47 . 1 - 172 50 LEU H H 8.62 . 1 - 173 50 LEU HA H 3.77 . 1 - 174 50 LEU HB2 H 1.70 . 2 - 175 50 LEU HB3 H 1.84 . 2 - 176 51 GLN H H 7.92 . 1 - 177 51 GLN HA H 4.16 . 1 - 178 51 GLN HB2 H 2.16 . 1 - 179 51 GLN HB3 H 2.16 . 1 - 180 52 THR H H 7.55 . 1 - 181 52 THR HA H 4.28 . 1 - 182 52 THR HB H 4.35 . 1 - 183 53 LEU H H 8.85 . 1 - 184 53 LEU HA H 3.66 . 1 - 185 53 LEU HB2 H 1.99 . 1 - 186 53 LEU HB3 H 1.99 . 1 - 187 54 GLY H H 9.30 . 1 - 188 54 GLY HA2 H 3.48 . 2 - 189 54 GLY HA3 H 4.34 . 2 - 190 55 LEU H H 7.88 . 1 - 191 55 LEU HA H 4.07 . 1 - 192 55 LEU HB2 H 2.09 . 1 - 193 55 LEU HB3 H 2.09 . 1 - 194 56 THR H H 7.22 . 1 - 195 56 THR HA H 4.87 . 1 - 196 56 THR HB H 3.86 . 1 - 197 57 GLN H H 7.86 . 1 - 198 57 GLN HA H 4.30 . 1 - 199 57 GLN HB2 H 1.98 . 1 - 200 57 GLN HB3 H 1.98 . 1 - 201 58 GLY H H 8.28 . 1 - 202 58 GLY HA2 H 3.66 . 2 - 203 58 GLY HA3 H 3.98 . 2 - 204 59 THR H H 8.43 . 1 - 205 59 THR HA H 4.34 . 1 - 206 59 THR HB H 4.05 . 1 - 207 60 VAL H H 8.60 . 1 - 208 60 VAL HA H 4.49 . 1 - 209 60 VAL HB H 1.94 . 1 - 210 61 VAL H H 9.21 . 1 - 211 61 VAL HA H 5.01 . 1 - 212 61 VAL HB H 2.02 . 1 - 213 62 THR H H 8.88 . 1 - 214 62 THR HA H 4.88 . 1 - 215 62 THR HB H 3.83 . 1 - 216 63 ILE H H 9.02 . 1 - 217 63 ILE HA H 4.05 . 1 - 218 63 ILE HB H 2.01 . 1 - 219 64 SER H H 9.10 . 1 - 220 64 SER HA H 5.63 . 1 - 221 64 SER HB2 H 3.69 . 1 - 222 64 SER HB3 H 3.69 . 1 - 223 65 ALA H H 9.18 . 1 - 224 65 ALA HA H 5.69 . 1 - 225 65 ALA HB H 1.33 . 1 - 226 66 GLU H H 8.33 . 1 - 227 66 GLU HA H 5.39 . 1 - 228 66 GLU HB2 H 1.92 . 2 - 229 66 GLU HB3 H 1.98 . 2 - 230 67 GLY H H 10.17 . 1 - 231 67 GLY HA2 H 3.98 . 2 - 232 67 GLY HA3 H 4.88 . 2 - 233 68 GLU H H 7.31 . 1 - 234 68 GLU HA H 4.28 . 1 - 235 68 GLU HB2 H 1.80 . 1 - 236 68 GLU HB3 H 1.80 . 1 - 237 69 ASP H H 7.26 . 1 - 238 69 ASP HA H 4.96 . 1 - 239 69 ASP HB2 H 2.66 . 2 - 240 69 ASP HB3 H 3.32 . 2 - 241 70 GLU H H 6.90 . 1 - 242 70 GLU HA H 3.81 . 1 - 243 70 GLU HB2 H 2.33 . 1 - 244 70 GLU HB3 H 2.33 . 1 - 245 71 GLN H H 9.04 . 1 - 246 71 GLN HA H 4.89 . 1 - 247 71 GLN HB2 H 1.84 . 1 - 248 71 GLN HB3 H 1.84 . 1 - 249 72 LYS H H 7.45 . 1 - 250 72 LYS HA H 4.28 . 1 - 251 72 LYS HB2 H 1.80 . 1 - 252 72 LYS HB3 H 1.80 . 1 - 253 73 ALA H H 8.37 . 1 - 254 73 ALA HA H 3.85 . 1 - 255 73 ALA HB H 1.20 . 1 - 256 74 VAL H H 7.25 . 1 - 257 74 VAL HA H 3.27 . 1 - 258 74 VAL HB H 2.18 . 1 - 259 75 GLU H H 8.26 . 1 - 260 75 GLU HA H 3.85 . 1 - 261 75 GLU HB2 H 1.84 . 1 - 262 75 GLU HB3 H 1.84 . 1 - 263 76 HIS H H 8.24 . 1 - 264 76 HIS HA H 4.24 . 1 - 265 76 HIS HB2 H 3.12 . 2 - 266 76 HIS HB3 H 3.27 . 2 - 267 77 LEU H H 8.00 . 1 - 268 77 LEU HA H 4.06 . 1 - 269 77 LEU HB2 H 1.52 . 1 - 270 77 LEU HB3 H 1.52 . 1 - 271 78 VAL H H 8.96 . 1 - 272 78 VAL HA H 3.60 . 1 - 273 78 VAL HB H 2.13 . 1 - 274 79 LYS H H 7.25 . 1 - 275 79 LYS HA H 4.03 . 1 - 276 79 LYS HB2 H 1.84 . 1 - 277 79 LYS HB3 H 1.84 . 1 - 278 80 LEU H H 7.79 . 1 - 279 80 LEU HA H 4.44 . 1 - 280 80 LEU HB2 H 2.07 . 1 - 281 80 LEU HB3 H 2.07 . 1 - 282 81 MET H H 8.10 . 1 - 283 81 MET HA H 4.08 . 1 - 284 81 MET HB2 H 1.68 . 1 - 285 81 MET HB3 H 1.68 . 1 - 286 82 ALA H H 7.76 . 1 - 287 82 ALA HA H 4.07 . 1 - 288 82 ALA HB H 1.24 . 1 - 289 83 GLU H H 7.25 . 1 - 290 83 GLU HA H 4.28 . 1 - 291 83 GLU HB2 H 1.85 . 1 - 292 83 GLU HB3 H 1.85 . 1 - 293 84 LEU H H 8.31 . 1 - 294 84 LEU HA H 1.95 . 1 - 295 84 LEU HB2 H 0.62 . 1 - 296 84 LEU HB3 H 0.62 . 1 - 297 85 GLU H H 8.05 . 1 - 298 85 GLU HA H 4.51 . 1 - 299 85 GLU HB2 H 2.20 . 1 - 300 85 GLU HB3 H 2.20 . 1 - - stop_ - - loop_ - _Chem_shift_value_error - - .03 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr2999.str.corr b/train_model/shifts/bmr2999.str.corr deleted file mode 100644 index dd47d05..0000000 --- a/train_model/shifts/bmr2999.str.corr +++ /dev/null @@ -1,813 +0,0 @@ -data_2999 - -#Corrected using PDB structure: 1CKUB -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 42 H HA 6.18 5.10 -# 48 F HA 3.55 4.55 -# 63 C HA 3.68 5.33 -# 76 W HA 3.91 5.39 -# 80 W HA 6.55 4.16 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -# 33 R H 10.55 8.42 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.05 N/A N/A N/A N/A 0.05 -# -#bmr2999.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr2999.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 N/A N/A N/A N/A +/-0.07 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.639 N/A N/A N/A N/A 0.719 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.140 N/A N/A N/A N/A 0.292 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Sequence-Specific Assignments of the 1H Nuclear Magnetic Resonance Spectra of -Reduced High-Potential Ferredoxin (HiPIP) from Chromatium vinosum -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Gaillard Jacques . . - 2 Albrand J. P. . - 3 Moulis Jean-Marc . . - 4 Wemmer David . . - - stop_ - - _BMRB_accession_number 2999 - _BMRB_flat_file_name bmr2999.str - _Entry_type revision - _Submission_date 1995-07-31 - _Accession_date 1996-04-13 - _Entry_origination BMRB - _NMR_STAR_version 2.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 350 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' - 1996-04-13 revision BMRB 'Link to the Protein Data Bank added' - 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' - 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full -; - Gaillard, Jacques, Albrand, J.P., Moulis, Jean-Marc, Wemmer, David, - "Sequence-Specific Assignments of the 1H Nuclear Magnetic Resonance - Spectra of Reduced High-Potential Ferredoxin (HiPIP) from Chromatium - vinosum," - Biochemistry 31 (24), 5632-5639 (1992). -; - _Citation_title -; -Sequence-Specific Assignments of the 1H Nuclear Magnetic Resonance Spectra of -Reduced High-Potential Ferredoxin (HiPIP) from Chromatium vinosum -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Gaillard Jacques . . - 2 Albrand J. P. . - 3 Moulis Jean-Marc . . - 4 Wemmer David . . - - stop_ - - _Journal_abbreviation Biochemistry - _Journal_volume 31 - _Journal_issue 24 - _Page_first 5632 - _Page_last 5639 - _Year 1992 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_HiPIP - _Saveframe_category molecular_system - - _Mol_system_name HiPIP - _Abbreviation_common ? - - loop_ - _Mol_system_component_name - _Mol_label - - HiPIP $HiPIP - - stop_ - - _System_physical_state ? - _System_oligomer_state ? - _System_paramagnetic ? - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1CKU "A Chain A, Ab Initio Solution And Refinement Of Two High Potential Iron Protein Structures At Atomic Resolution" . - PDB 1HRQ "High Potential Iron Sulfur Protein (Hipip) (Reduced) (Nmr, 1 Structure)" . - PDB 1HRR "Molecule: Reduced High Potential Iron Sulfur Protein; Synonym: Hipip; Other_details: Nmr, 15 Structures" . - PDB 1NEH "High Potential Iron-Sulfur Protein" . - PDB 1HIP "Oxidized High Potential Iron Protein (Hipip)" . - PDB 1B0Y "A Chain A, Mutant H42q Of Hipip From Chromatium Vinosum At 0.93a" . - PDB 1NOE "Nmr Study Of Reduced High Potential Iron Sulfur Protein" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_HiPIP - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common HiPIP - _Abbreviation_common ? - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 85 - _Mol_residue_sequence -; -SAPANAVAADDATAIALKYN -QDATKSERVAAARPGLPPEE -QHCANCQFMQADAAGATDEW -KGCQLFPGKLINVNGWCASW -TLKAG -; - - loop_ - _Residue_seq_code - _Residue_author_seq_code - _Residue_label - - 1 1 SER 2 2 ALA 3 3 PRO 4 4 ALA 5 5 ASN - 6 6 ALA 7 7 VAL 8 8 ALA 9 9 ALA 10 10 ASP - 11 11 ASP 12 12 ALA 13 13 THR 14 14 ALA 15 15 ILE - 16 16 ALA 17 17 LEU 18 18 LYS 19 19 TYR 20 20 ASN - 21 21 GLN 22 22 ASP 23 23 ALA 24 24 THR 25 25 LYS - 26 26 SER 27 27 GLU 28 28 ARG 29 29 VAL 30 30 ALA - 31 31 ALA 32 32 ALA 33 33 ARG 34 34 PRO 35 35 GLY - 36 36 LEU 37 37 PRO 38 38 PRO 39 39 GLU 40 40 GLU - 41 41 GLN 42 42 HIS 43 43 CYS 44 44 ALA 45 45 ASN - 46 46 CYS 47 47 GLN 48 48 PHE 49 49 MET 50 50 GLN - 51 51 ALA 52 52 ASP 53 53 ALA 54 54 ALA 55 55 GLY - 56 56 ALA 57 57 THR 58 58 ASP 59 59 GLU 60 60 TRP - 61 61 LYS 62 62 GLY 63 63 CYS 64 64 GLN 65 65 LEU - 66 66 PHE 67 67 PRO 68 68 GLY 69 69 LYS 70 70 LEU - 71 71 ILE 72 72 ASN 73 73 VAL 74 74 ASN 75 75 GLY - 76 76 TRP 77 77 CYS 78 78 ALA 79 79 SER 80 80 TRP - 81 81 THR 82 82 LEU 83 83 LYS 84 84 ALA 85 85 GLY - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1CKU "A Chain A, Ab Initio Solution And RefinementOf Two High Potential Iron Protein Structures At AtomicResolution" 100.00 85 100 100 2e-45 - PDB 1HRQ "High Potential Iron Sulfur Protein (Hipip)(Reduced) (Nmr, 1 Structure)" 100.00 85 100 100 2e-45 - PDB 1HRR "Molecule: Reduced High Potential IronSulfur Protein; Synonym: Hipip; Other_details: Nmr, 15Structures" 100.00 85 100 100 2e-45 - PDB 1NEH "High Potential Iron-Sulfur Protein" 100.00 85 100 100 2e-45 - PDB 1B0Y "A Chain A, Mutant H42q Of Hipip FromChromatium Vinosum At 0.93a" 100.00 85 98 99 8e-44 - PDB 1HIP "Oxidized High Potential Iron Protein (Hipip)" 100.00 85 98 100 3e-44 - PDB 1NOE "Nmr Study Of Reduced High Potential IronSulfur Protein" 98.84 86 99 99 3e-44 - PDB 1JS2 "A Chain A, Crystal Structure Of C77s Hipip:A Serine Ligated [4fe-4s} Cluster" 95.51 89 99 99 3e-44 - GenBank AAB35045.1 "HiPIP=high potential iron-sulfurprotein [Chromatium vinosum, Peptide, 85 aa]" 100.00 85 100 100 2e-45 - GenBank AAD14000.1 "high-potential iron protein[Allochromatium vinosum]" 98.84 86 98 100 3e-44 - GenBank AAB48829.1 "high potential iron-sulfur proteinprecursor [Allochromatium vinosum]" 69.67 122 100 100 2e-45 - PIR IHKREV "high potential iron-sulfur protein[validated] - Chromatium vinosum" 100.00 85 100 100 2e-45 - SWISS-PROT P00260 "HPIS_CHRVI High potential iron-sulfur proteinprecursor (HiPIP)" 69.67 122 100 100 2e-45 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Genus - _Species - _Strain - - $HiPIP . ? Chromatium vinosum 'DSM 180' - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - - $HiPIP 'not available' - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - ? ? ? ? - - stop_ - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_condition_set_one - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 6 . na - temperature 308 . K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chem_shift_reference_par_set_one - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Chem_shift_units - _Chem_shift_value - - H2O/HDO H ppm 4.7 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_assignment_data_set_one - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_one - - stop_ - - _Sample_conditions_label $sample_condition_set_one - _Chem_shift_reference_set_label $chem_shift_reference_par_set_one - _Mol_system_component_name 'HiPIP' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 3 PRO HA H 4.22 . 1 - 2 3 PRO HB2 H 2.19 . 2 - 3 3 PRO HB3 H 1.57 . 2 - 4 4 ALA H H 8.70 . 1 - 5 4 ALA HA H 3.97 . 1 - 6 4 ALA HB H 1.38 . 1 - 7 5 ASN H H 8.24 . 1 - 8 5 ASN HA H 4.73 . 1 - 9 5 ASN HB2 H 3.11 . 2 - 10 5 ASN HB3 H 2.67 . 2 - 11 5 ASN HD21 H 7.24 . 2 - 12 5 ASN HD22 H 6.50 . 2 - 13 6 ALA H H 6.97 . 1 - 14 6 ALA HA H 4.56 . 1 - 15 6 ALA HB H 0.82 . 1 - 16 7 VAL H H 8.43 . 1 - 17 7 VAL HA H 3.45 . 1 - 18 7 VAL HB H 1.20 . 1 - 19 7 VAL HG1 H 0.24 . 2 - 20 7 VAL HG2 H 0.04 . 2 - 21 8 ALA H H 8.68 . 1 - 22 8 ALA HA H 4.55 . 1 - 23 8 ALA HB H 1.56 . 1 - 24 9 ALA H H 8.43 . 1 - 25 9 ALA HA H 4.13 . 1 - 26 9 ALA HB H 1.46 . 1 - 27 10 ASP H H 8.01 . 1 - 28 10 ASP HA H 4.61 . 1 - 29 10 ASP HB2 H 2.94 . 2 - 30 10 ASP HB3 H 2.56 . 2 - 31 11 ASP H H 7.49 . 1 - 32 11 ASP HA H 4.53 . 1 - 33 11 ASP HB2 H 3.01 . 2 - 34 11 ASP HB3 H 2.88 . 2 - 35 12 ALA H H 8.93 . 1 - 36 12 ALA HA H 4.07 . 1 - 37 12 ALA HB H 1.56 . 1 - 38 13 THR H H 8.76 . 1 - 39 13 THR HA H 4.11 . 1 - 40 13 THR HB H 4.41 . 1 - 41 13 THR HG2 H 1.13 . 1 - 42 14 ALA H H 8.07 . 1 - 43 14 ALA HA H 4.36 . 1 - 44 14 ALA HB H 1.78 . 1 - 45 15 ILE H H 8.47 . 1 - 46 15 ILE HA H 3.91 . 1 - 47 15 ILE HB H 1.88 . 1 - 48 15 ILE HG12 H 1.21 . 1 - 49 15 ILE HG13 H 1.21 . 1 - 50 15 ILE HG2 H 0.99 . 1 - 51 15 ILE HD1 H 0.90 . 1 - 52 16 ALA H H 7.86 . 1 - 53 16 ALA HA H 4.18 . 1 - 54 16 ALA HB H 1.61 . 1 - 55 17 LEU H H 8.19 . 1 - 56 17 LEU HA H 4.41 . 1 - 57 17 LEU HB2 H 2.34 . 2 - 58 17 LEU HB3 H 2.08 . 2 - 59 17 LEU HG H 2.05 . 1 - 60 18 LYS H H 7.91 . 1 - 61 18 LYS HA H 4.02 . 1 - 62 18 LYS HB2 H 2.33 . 2 - 63 18 LYS HB3 H 2.08 . 2 - 64 18 LYS HG2 H 1.42 . 1 - 65 18 LYS HG3 H 1.42 . 1 - 66 18 LYS HD2 H 1.80 . 1 - 67 18 LYS HD3 H 1.80 . 1 - 68 18 LYS HE2 H 3.03 . 1 - 69 18 LYS HE3 H 3.03 . 1 - 70 19 TYR H H 8.40 . 1 - 71 19 TYR HA H 5.10 . 1 - 72 19 TYR HB2 H 3.01 . 2 - 73 19 TYR HB3 H 2.60 . 2 - 74 20 ASN H H 8.51 . 1 - 75 20 ASN HA H 4.13 . 1 - 76 20 ASN HB2 H 2.26 . 1 - 77 20 ASN HB3 H 2.26 . 1 - 78 20 ASN HD21 H 7.62 . 2 - 79 20 ASN HD22 H 6.56 . 2 - 80 21 GLN H H 8.20 . 1 - 81 21 GLN HA H 3.99 . 1 - 82 21 GLN HB2 H 2.45 . 2 - 83 21 GLN HB3 H 2.03 . 2 - 84 21 GLN HG2 H 2.45 . 2 - 85 21 GLN HG3 H 2.18 . 2 - 86 21 GLN HE21 H 7.78 . 2 - 87 21 GLN HE22 H 7.06 . 2 - 88 22 ASP H H 8.65 . 1 - 89 22 ASP HA H 4.61 . 1 - 90 22 ASP HB2 H 2.73 . 2 - 91 22 ASP HB3 H 2.36 . 2 - 92 23 ALA H H 9.74 . 1 - 93 23 ALA HA H 3.87 . 1 - 94 23 ALA HB H 1.65 . 1 - 95 24 THR H H 8.41 . 1 - 96 24 THR HA H 4.08 . 1 - 97 24 THR HB H 4.23 . 1 - 98 24 THR HG2 H 1.27 . 1 - 99 25 LYS H H 7.57 . 1 - 100 25 LYS HA H 4.46 . 1 - 101 25 LYS HB2 H 2.08 . 2 - 102 25 LYS HB3 H 1.64 . 2 - 103 25 LYS HG2 H 1.35 . 1 - 104 25 LYS HG3 H 1.35 . 1 - 105 25 LYS HD2 H 1.21 . 1 - 106 25 LYS HD3 H 1.21 . 1 - 107 25 LYS HE2 H 2.94 . 1 - 108 25 LYS HE3 H 2.94 . 1 - 109 26 SER H H 7.17 . 1 - 110 26 SER HA H 4.57 . 1 - 111 26 SER HB2 H 5.70 . 2 - 112 26 SER HB3 H 3.76 . 2 - 113 27 GLU H H 8.87 . 1 - 114 27 GLU HA H 4.41 . 1 - 115 27 GLU HB2 H 1.87 . 1 - 116 27 GLU HB3 H 1.87 . 1 - 117 27 GLU HG2 H 2.54 . 2 - 118 27 GLU HG3 H 2.37 . 2 - 119 28 ARG H H 6.64 . 1 - 120 28 ARG HA H 3.01 . 1 - 121 28 ARG HB2 H 3.01 . 2 - 122 28 ARG HB3 H 2.04 . 2 - 123 28 ARG HG2 H 0.84 . 2 - 124 28 ARG HG3 H 0.55 . 2 - 125 28 ARG HD2 H 0.55 . 2 - 126 28 ARG HD3 H 0.73 . 2 - 127 29 VAL H H 8.17 . 1 - 128 29 VAL HA H 3.38 . 1 - 129 29 VAL HB H 1.85 . 1 - 130 29 VAL HG1 H 0.82 . 1 - 131 29 VAL HG2 H 0.82 . 1 - 132 30 ALA H H 7.42 . 1 - 133 30 ALA HA H 4.06 . 1 - 134 30 ALA HB H 1.41 . 1 - 135 31 ALA H H 8.13 . 1 - 136 31 ALA HA H 4.13 . 1 - 137 31 ALA HB H 1.75 . 1 - 138 32 ALA H H 7.45 . 1 - 139 32 ALA HA H 3.79 . 1 - 140 32 ALA HB H 1.34 . 1 - 141 33 ARG H H 10.50 . 1 - 142 33 ARG HA H 4.50 . 1 - 143 33 ARG HB2 H 2.47 . 2 - 144 33 ARG HB3 H 2.25 . 2 - 145 33 ARG HG2 H 2.09 . 1 - 146 33 ARG HG3 H 2.09 . 1 - 147 34 PRO HA H 4.64 . 1 - 148 34 PRO HB2 H 2.07 . 1 - 149 34 PRO HB3 H 2.07 . 1 - 150 34 PRO HD2 H 3.97 . 2 - 151 34 PRO HD3 H 3.85 . 2 - 152 35 GLY H H 8.55 . 1 - 153 35 GLY HA2 H 3.61 . 2 - 154 35 GLY HA3 H 4.74 . 2 - 155 36 LEU H H 7.28 . 1 - 156 36 LEU HA H 4.83 . 1 - 157 36 LEU HB2 H 1.50 . 1 - 158 36 LEU HB3 H 1.50 . 1 - 159 36 LEU HG H 1.12 . 1 - 160 37 PRO HA H 4.63 . 1 - 161 37 PRO HB2 H 2.45 . 2 - 162 37 PRO HB3 H 1.36 . 2 - 163 37 PRO HG2 H 1.98 . 1 - 164 37 PRO HG3 H 1.98 . 1 - 165 37 PRO HD2 H 3.84 . 2 - 166 37 PRO HD3 H 3.50 . 2 - 167 38 PRO HA H 4.58 . 1 - 168 38 PRO HD2 H 3.92 . 2 - 169 38 PRO HD3 H 3.77 . 2 - 170 39 GLU H H 8.94 . 1 - 171 39 GLU HA H 3.63 . 1 - 172 39 GLU HB2 H 1.96 . 2 - 173 39 GLU HB3 H 1.86 . 2 - 174 39 GLU HG2 H 2.15 . 2 - 175 39 GLU HG3 H 2.05 . 2 - 176 40 GLU H H 7.77 . 1 - 177 40 GLU HA H 4.15 . 1 - 178 40 GLU HB2 H 1.94 . 2 - 179 40 GLU HB3 H 1.74 . 2 - 180 40 GLU HG2 H 2.34 . 2 - 181 40 GLU HG3 H 2.12 . 2 - 182 41 GLN H H 7.33 . 1 - 183 41 GLN HA H 3.77 . 1 - 184 41 GLN HB2 H 1.70 . 2 - 185 41 GLN HB3 H 0.22 . 2 - 186 41 GLN HG2 H 1.86 . 2 - 187 41 GLN HG3 H 0.05 . 2 - 188 41 GLN HE21 H 6.70 . 2 - 189 41 GLN HE22 H 6.50 . 2 - 190 42 HIS H H 9.00 . 1 - 191 42 HIS HA H 6.23 . 1 - 192 42 HIS HB2 H 3.96 . 2 - 193 42 HIS HB3 H 3.88 . 2 - 194 43 CYS H H 9.22 . 1 - 195 43 CYS HA H 4.82 . 1 - 196 44 ALA H H 7.73 . 1 - 197 44 ALA HA H 3.69 . 1 - 198 44 ALA HB H 1.30 . 1 - 199 45 ASN H H 8.13 . 1 - 200 45 ASN HA H 5.06 . 1 - 201 45 ASN HB2 H 3.72 . 2 - 202 45 ASN HB3 H 2.83 . 2 - 203 45 ASN HD21 H 7.66 . 2 - 204 45 ASN HD22 H 7.24 . 2 - 205 46 CYS H H 8.14 . 1 - 206 46 CYS HA H 4.25 . 1 - 207 47 GLN H H 8.79 . 1 - 208 47 GLN HA H 4.05 . 1 - 209 47 GLN HB2 H 0.69 . 1 - 210 47 GLN HB3 H 0.69 . 1 - 211 47 GLN HG2 H 1.70 . 2 - 212 47 GLN HG3 H 1.61 . 2 - 213 48 PHE H H 7.82 . 1 - 214 48 PHE HA H 3.60 . 1 - 215 48 PHE HB2 H 3.50 . 2 - 216 48 PHE HB3 H 2.27 . 2 - 217 50 GLN H H 8.44 . 1 - 218 50 GLN HA H 4.64 . 1 - 219 50 GLN HB2 H 1.85 . 2 - 220 50 GLN HB3 H 1.61 . 2 - 221 50 GLN HG2 H 2.30 . 2 - 222 50 GLN HG3 H 2.22 . 2 - 223 51 ALA H H 8.95 . 1 - 224 51 ALA HA H 4.09 . 1 - 225 51 ALA HB H 1.44 . 1 - 226 52 ASP H H 8.34 . 1 - 227 52 ASP HA H 4.74 . 1 - 228 52 ASP HB2 H 2.73 . 2 - 229 52 ASP HB3 H 2.58 . 2 - 230 53 ALA H H 6.59 . 1 - 231 53 ALA HA H 4.17 . 1 - 232 53 ALA HB H 1.28 . 1 - 233 54 ALA H H 8.47 . 1 - 234 54 ALA HA H 4.13 . 1 - 235 54 ALA HB H 1.26 . 1 - 236 55 GLY H H 8.72 . 1 - 237 55 GLY HA2 H 3.63 . 2 - 238 55 GLY HA3 H 4.05 . 2 - 239 56 ALA H H 7.63 . 1 - 240 56 ALA HA H 4.43 . 1 - 241 56 ALA HB H 1.61 . 1 - 242 57 THR H H 9.66 . 1 - 243 57 THR HA H 4.83 . 1 - 244 57 THR HB H 4.93 . 1 - 245 57 THR HG2 H 1.40 . 1 - 246 58 ASP H H 8.63 . 1 - 247 58 ASP HA H 4.41 . 1 - 248 58 ASP HB2 H 2.73 . 2 - 249 58 ASP HB3 H 2.36 . 2 - 250 59 GLU H H 8.03 . 1 - 251 59 GLU HA H 4.34 . 1 - 252 59 GLU HB2 H 1.75 . 2 - 253 59 GLU HB3 H 1.65 . 2 - 254 59 GLU HG2 H 1.98 . 1 - 255 59 GLU HG3 H 1.98 . 1 - 256 60 TRP H H 7.22 . 1 - 257 60 TRP HA H 5.62 . 1 - 258 60 TRP HB2 H 3.14 . 2 - 259 60 TRP HB3 H 2.98 . 2 - 260 61 LYS H H 8.90 . 1 - 261 61 LYS HA H 4.85 . 1 - 262 61 LYS HB2 H 1.66 . 2 - 263 61 LYS HB3 H 1.62 . 2 - 264 61 LYS HG2 H 1.99 . 1 - 265 61 LYS HG3 H 1.99 . 1 - 266 62 GLY H H 7.81 . 1 - 267 62 GLY HA2 H 3.58 . 2 - 268 62 GLY HA3 H 4.49 . 2 - 269 63 CYS H H 9.15 . 1 - 270 63 CYS HA H 3.73 . 1 - 271 66 PHE H H 7.35 . 1 - 272 66 PHE HA H 4.97 . 1 - 273 66 PHE HB2 H 2.72 . 2 - 274 66 PHE HB3 H 2.32 . 2 - 275 67 PRO HA H 4.39 . 1 - 276 67 PRO HB2 H 2.30 . 2 - 277 67 PRO HB3 H 1.95 . 2 - 278 67 PRO HG2 H 2.10 . 1 - 279 67 PRO HG3 H 2.10 . 1 - 280 67 PRO HD2 H 3.59 . 2 - 281 67 PRO HD3 H 3.37 . 2 - 282 68 GLY H H 8.84 . 1 - 283 68 GLY HA2 H 3.79 . 2 - 284 68 GLY HA3 H 4.17 . 2 - 285 69 LYS H H 7.67 . 1 - 286 69 LYS HA H 5.13 . 1 - 287 69 LYS HB2 H 1.88 . 2 - 288 69 LYS HB3 H 1.55 . 2 - 289 69 LYS HG2 H 1.33 . 1 - 290 69 LYS HG3 H 1.33 . 1 - 291 69 LYS HD2 H 1.55 . 1 - 292 69 LYS HD3 H 1.55 . 1 - 293 69 LYS HE2 H 2.98 . 1 - 294 69 LYS HE3 H 2.98 . 1 - 295 70 LEU H H 7.75 . 1 - 296 70 LEU HA H 5.08 . 1 - 297 70 LEU HB2 H 1.62 . 2 - 298 70 LEU HB3 H 1.14 . 2 - 299 70 LEU HG H 1.28 . 1 - 300 70 LEU HD1 H 0.69 . 2 - 301 70 LEU HD2 H 0.54 . 2 - 302 71 ILE H H 9.53 . 1 - 303 71 ILE HA H 4.57 . 1 - 304 72 ASN H H 7.44 . 1 - 305 72 ASN HA H 4.55 . 1 - 306 72 ASN HB2 H 2.69 . 2 - 307 72 ASN HB3 H 1.71 . 2 - 308 72 ASN HD21 H 9.46 . 2 - 309 72 ASN HD22 H 6.55 . 2 - 310 73 VAL H H 8.44 . 1 - 311 73 VAL HA H 3.82 . 1 - 312 73 VAL HB H 2.15 . 1 - 313 73 VAL HG1 H 1.00 . 1 - 314 73 VAL HG2 H 1.00 . 1 - 315 74 ASN H H 8.98 . 1 - 316 74 ASN HA H 5.18 . 1 - 317 74 ASN HB2 H 3.17 . 2 - 318 74 ASN HB3 H 2.73 . 2 - 319 74 ASN HD21 H 7.82 . 2 - 320 74 ASN HD22 H 7.02 . 2 - 321 75 GLY H H 8.58 . 1 - 322 75 GLY HA2 H 3.90 . 2 - 323 75 GLY HA3 H 4.33 . 2 - 324 76 TRP H H 8.34 . 1 - 325 76 TRP HA H 3.96 . 1 - 326 76 TRP HB2 H 2.98 . 2 - 327 76 TRP HB3 H 1.60 . 2 - 328 77 CYS H H 7.61 . 1 - 329 80 TRP H H 7.60 . 1 - 330 80 TRP HA H 6.60 . 1 - 331 80 TRP HB2 H 3.09 . 1 - 332 80 TRP HB3 H 3.09 . 1 - 333 81 THR H H 6.50 . 1 - 334 81 THR HA H 3.99 . 1 - 335 81 THR HB H 3.11 . 1 - 336 81 THR HG2 H 0.79 . 1 - 337 82 LEU H H 7.98 . 1 - 338 82 LEU HA H 3.61 . 1 - 339 82 LEU HB2 H 1.64 . 2 - 340 82 LEU HB3 H 1.46 . 2 - 341 83 LYS H H 8.17 . 1 - 342 83 LYS HA H 3.99 . 1 - 343 83 LYS HB2 H 1.60 . 2 - 344 83 LYS HB3 H 1.28 . 2 - 345 84 ALA H H 8.37 . 1 - 346 84 ALA HA H 4.36 . 1 - 347 84 ALA HB H 1.37 . 1 - 348 85 GLY H H 7.90 . 1 - 349 85 GLY HA2 H 3.75 . 1 - 350 85 GLY HA3 H 3.75 . 1 - - stop_ - - loop_ - _Chem_shift_value_error - - .02 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr3441.str.corr b/train_model/shifts/bmr3441.str.corr deleted file mode 100644 index 279e61d..0000000 --- a/train_model/shifts/bmr3441.str.corr +++ /dev/null @@ -1,1003 +0,0 @@ -data_3441 - -#Corrected using PDB structure: 1JSE_ -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#0.01 N/A N/A N/A N/A 0.06 -# -#bmr3441.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr3441.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 N/A N/A N/A N/A +/-0.06 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.910 N/A N/A N/A N/A 0.654 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.142 N/A N/A N/A N/A 0.310 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -1H-NMR analysis of turkey egg-white lysozyme and comparison with hen egg-white -lysozyme -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Bartik Kristin . . - 2 Dobson Christopher M. . - 3 Redfield Christina . . - - stop_ - - _BMRB_accession_number 3441 - _BMRB_flat_file_name bmr3441.str - _Entry_type revision - _Submission_date 1995-07-31 - _Accession_date 1996-03-25 - _Entry_origination BMRB - _NMR_STAR_version 2.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 549 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' - 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' - 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full -; - Bartik, Kristin, Dobson, Christopher M., Redfield, Christina, - "1H-NMR analysis of turkey egg-white lysozyme and comparison with hen - egg-white lysozyme," - Eur. J. Biochem. 215, 255-266 (1993). -; - _Citation_title -; -1H-NMR analysis of turkey egg-white lysozyme and comparison with hen egg-white -lysozyme -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Bartik Kristin . . - 2 Dobson Christopher M. . - 3 Redfield Christina . . - - stop_ - - _Journal_abbreviation 'Eur. J. Biochem.' - _Journal_volume 215 - _Page_first 255 - _Page_last 266 - _Year 1993 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_lysozyme - _Saveframe_category molecular_system - - _Mol_system_name lysozyme - _Abbreviation_common ? - - loop_ - _Mol_system_component_name - _Mol_label - - lysozyme $lysozyme - - stop_ - - _System_physical_state ? - _System_oligomer_state ? - _System_paramagnetic ? - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_lysozyme - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common lysozyme - _Abbreviation_common ? - _Enzyme_commission_number 3.2.1.17 - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 129 - _Mol_residue_sequence -; -KVYGRCELAAAMKRLGLDNYRGYSLGNWVCAAKFESNFNTHATNRNTDGSTDYGILQINSRWWCNNGRTPGSKNLCNIPCSALLSSDITASVNCAKKIASGGNGMNAWVAWRNRCKGTDVHAWIRGCRL -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 LYS 2 VAL 3 TYR 4 GLY 5 ARG - 6 CYS 7 GLU 8 LEU 9 ALA 10 ALA - 11 ALA 12 MET 13 LYS 14 ARG 15 LEU - 16 GLY 17 LEU 18 ASP 19 ASN 20 TYR - 21 ARG 22 GLY 23 TYR 24 SER 25 LEU - 26 GLY 27 ASN 28 TRP 29 VAL 30 CYS - 31 ALA 32 ALA 33 LYS 34 PHE 35 GLU - 36 SER 37 ASN 38 PHE 39 ASN 40 THR - 41 HIS 42 ALA 43 THR 44 ASN 45 ARG - 46 ASN 47 THR 48 ASP 49 GLY 50 SER - 51 THR 52 ASP 53 TYR 54 GLY 55 ILE - 56 LEU 57 GLN 58 ILE 59 ASN 60 SER - 61 ARG 62 TRP 63 TRP 64 CYS 65 ASN - 66 ASN 67 GLY 68 ARG 69 THR 70 PRO - 71 GLY 72 SER 73 LYS 74 ASN 75 LEU - 76 CYS 77 ASN 78 ILE 79 PRO 80 CYS - 81 SER 82 ALA 83 LEU 84 LEU 85 SER - 86 SER 87 ASP 88 ILE 89 THR 90 ALA - 91 SER 92 VAL 93 ASN 94 CYS 95 ALA - 96 LYS 97 LYS 98 ILE 99 ALA 100 SER - 101 GLY 102 GLY 103 ASN 104 GLY 105 MET - 106 ASN 107 ALA 108 TRP 109 VAL 110 ALA - 111 TRP 112 ARG 113 ASN 114 ARG 115 CYS - 116 LYS 117 GLY 118 THR 119 ASP 120 VAL - 121 HIS 122 ALA 123 TRP 124 ILE 125 ARG - 126 GLY 127 CYS 128 ARG 129 LEU - - stop_ - - _Sequence_homology_query_date 2009-09-02 - _Sequence_homology_query_revised_last_date 2009-09-02 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 135L "X-Ray Structure Of Monoclinic Turkey Egg Lysozyme At 1.3 Angstroms Resolution" 100.00 129 99.22 100.00 2.20e-68 - PDB 1DZB "Crystal Structure Of Phage Library-Derived Single-Chain Fv Fragment 1f9 In Complex With Turkey Egg-White Lysozyme" 100.00 129 99.22 100.00 2.20e-68 - PDB 1JEF "Turkey Lysozyme Complex With (Glcnac)3" 100.00 129 99.22 100.00 2.20e-68 - PDB 1JSE "Full-Matrix Least-Squares Refinement Of Turkey Lysozyme" 100.00 129 99.22 100.00 2.20e-68 - PDB 1JTP "Degenerate Interfaces In Antigen-Antibody Complexes" 100.00 129 99.22 100.00 2.20e-68 - PDB 1LJN "Crystal Structure Of Tuekey Egg Lysozyme Complex With Di-N- Acetylchitobiose At 1.19a Resolution" 100.00 129 99.22 100.00 2.20e-68 - PDB 1LZY "X-Ray Structure Of Turkey Egg Lysozyme Complex With Di-N- Acetylchitobiose. Recognition And Binding Of Alpha-Anomeric Form" 100.00 129 99.22 100.00 2.20e-68 - PDB 1TEW "Structure Of Hexagonal Turkey Egg White Lysozyme At 1.65 Angstroms Resolution" 100.00 129 99.22 100.00 2.20e-68 - PDB 1UAC "Crystal Structure Of Hyhel-10 Fv Mutant Sfsf Complexed With Turkey White Lysozyme" 100.00 129 99.22 100.00 2.20e-68 - PDB 1XFT "Synchrotron X-Ray Powder Diffraction Study Of Hexagonal Turkey Egg-White Lysozyme" 100.00 129 99.22 100.00 2.20e-68 - PDB 2LZ2 "The Three Dimensional Structure Of Turkey Egg White Lysozyme At 2.2 Angstroms Resolution" 100.00 129 99.22 100.00 2.20e-68 - PDB 3LZ2 "Structure Determination Of Turkey Egg White Lysozyme Using Laue Diffraction" 100.00 129 99.22 100.00 2.20e-68 - SWISS-PROT P00703 "RecName: Full=Lysozyme C; AltName: Full=1,4-beta-N-acetylmuramidase C; Flags: Precursor" 100.00 147 99.22 100.00 1.22e-68 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Genus - _Species - _Strain - _Tissue - _Fraction - - $lysozyme - turkey - ? - Maleagris - gallopavo - generic - egg - white - - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - - $lysozyme - 'not available' - - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - ? ? ? ? - - stop_ - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_condition_set_one - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 3.8 . pH - temperature 308 . K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chem_shift_reference_par_set_one - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Chem_shift_value - - DSS H 0 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# The values other than 1 are used for those atoms with different # -# chemical shifts that cannot be assigned to stereospecific atoms # -# or to specific residues or chains. # -# # -# Index Value Definition # -# # -# 1 Unique (including isolated methyl protons, # -# geminal atoms, and geminal methyl # -# groups with identical chemical shifts) # -# (e.g. ILE HD11, HD12, HD13 protons) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups (e.g. ASP HB2 and HB3 # -# protons, LEU CD1 and CD2 carbons, or # -# LEU HD11, HD12, HD13 and HD21, HD22, # -# HD23 methyl protons) # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. TYR HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. LYS HG and # -# HD protons or TRP HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # -# 6 Intermolecular ambiguities (e.g. ASP 31 CA # -# in monomer 1 and ASP 31 CA in monomer 2 # -# of an asymmetrical homodimer, duplex # -# DNA assignments, or other assignments # -# that may apply to atoms in one or more # -# molecule in the molecular assembly) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_assignment_data_set_one - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_one - - stop_ - - _Sample_conditions_label $sample_condition_set_one - _Chem_shift_reference_set_label $chem_shift_reference_par_set_one - _Mol_system_component_name 'lysozyme' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 LYS HA H 3.90 0.02 1 - 2 1 LYS HB2 H 1.85 0.02 2 - 3 1 LYS HB3 H 1.64 0.02 2 - 4 2 VAL H H 8.93 0.02 1 - 5 2 VAL HA H 4.92 0.02 1 - 6 2 VAL HB H 1.98 0.02 1 - 7 2 VAL HG1 H 1.01 0.02 2 - 8 2 VAL HG2 H 0.92 0.02 2 - 9 3 TYR H H 8.89 0.02 1 - 10 3 TYR HA H 4.05 0.02 1 - 11 3 TYR HB2 H 2.99 0.02 2 - 12 3 TYR HB3 H 2.63 0.02 2 - 13 3 TYR HD1 H 6.82 0.02 1 - 14 3 TYR HD2 H 6.82 0.02 1 - 15 3 TYR HE1 H 6.72 0.02 1 - 16 3 TYR HE2 H 6.72 0.02 1 - 17 4 GLY H H 8.56 0.02 1 - 18 4 GLY HA2 H 4.25 0.02 2 - 19 4 GLY HA3 H 3.91 0.02 2 - 20 5 ARG H H 8.51 0.02 1 - 21 5 ARG HA H 3.33 0.02 1 - 22 6 CYS H H 8.56 0.02 1 - 23 6 CYS HA H 4.71 0.02 1 - 24 6 CYS HB2 H 3.19 0.02 2 - 25 6 CYS HB3 H 2.76 0.02 2 - 26 7 GLU H H 8.08 0.02 1 - 27 7 GLU HA H 4.05 0.02 1 - 28 7 GLU HB2 H 2.45 0.02 2 - 29 7 GLU HB3 H 2.32 0.02 2 - 30 8 LEU H H 8.64 0.02 1 - 31 8 LEU HA H 3.80 0.02 1 - 32 8 LEU HB2 H 1.64 0.02 2 - 33 8 LEU HB3 H 1.05 0.02 2 - 34 8 LEU HG H 1.51 0.02 1 - 35 8 LEU HD1 H 0.57 0.02 2 - 36 8 LEU HD2 H 0.14 0.02 2 - 37 9 ALA H H 8.33 0.02 1 - 38 9 ALA HA H 3.57 0.02 1 - 39 9 ALA HB H 1.53 0.02 1 - 40 10 ALA H H 8.13 0.02 1 - 41 10 ALA HA H 3.93 0.02 1 - 42 10 ALA HB H 1.50 0.02 1 - 43 11 ALA H H 7.62 0.02 1 - 44 11 ALA HA H 4.09 0.02 1 - 45 11 ALA HB H 1.45 0.02 1 - 46 12 MET H H 8.64 0.02 1 - 47 12 MET HA H 3.46 0.02 1 - 48 13 LYS H H 8.47 0.02 1 - 49 13 LYS HA H 3.92 0.02 1 - 50 13 LYS HB2 H 2.11 0.02 1 - 51 13 LYS HB3 H 2.11 0.02 1 - 52 14 ARG H H 7.96 0.02 1 - 53 14 ARG HA H 4.08 0.02 1 - 54 14 ARG HB2 H 1.94 0.02 1 - 55 14 ARG HB3 H 1.94 0.02 1 - 56 15 LEU H H 7.09 0.02 1 - 57 15 LEU HA H 4.29 0.02 1 - 58 15 LEU HB2 H 1.39 0.02 2 - 59 15 LEU HB3 H 1.17 0.02 2 - 60 16 GLY H H 7.47 0.02 1 - 61 16 GLY HA2 H 4.03 0.02 2 - 62 16 GLY HA3 H 3.90 0.02 2 - 63 17 LEU H H 7.21 0.02 1 - 64 17 LEU HA H 3.84 0.02 1 - 65 17 LEU HB2 H 0.72 0.02 2 - 66 17 LEU HB3 H 0.27 0.02 2 - 67 17 LEU HG H 0.60 0.02 1 - 68 17 LEU HD1 H 0.08 0.02 2 - 69 17 LEU HD2 H 0.81 0.02 2 - 70 18 ASP H H 8.72 0.02 1 - 71 18 ASP HA H 4.24 0.02 1 - 72 18 ASP HB2 H 2.98 0.02 2 - 73 18 ASP HB3 H 2.34 0.02 2 - 74 19 ASN H H 8.37 0.02 1 - 75 19 ASN HA H 3.90 0.02 1 - 76 19 ASN HB2 H 3.03 0.02 2 - 77 19 ASN HB3 H 2.84 0.02 2 - 78 20 TYR H H 8.09 0.02 1 - 79 20 TYR HA H 4.22 0.02 1 - 80 20 TYR HB2 H 3.17 0.02 2 - 81 20 TYR HB3 H 2.96 0.02 2 - 82 20 TYR HD1 H 7.17 0.02 1 - 83 20 TYR HD2 H 7.17 0.02 1 - 84 20 TYR HE1 H 6.94 0.02 1 - 85 20 TYR HE2 H 6.94 0.02 1 - 86 21 ARG H H 8.93 0.02 1 - 87 21 ARG HA H 3.58 0.02 1 - 88 22 GLY H H 7.60 0.02 1 - 89 22 GLY HA2 H 3.96 0.02 2 - 90 22 GLY HA3 H 3.48 0.02 2 - 91 23 TYR H H 7.76 0.02 1 - 92 23 TYR HA H 4.57 0.02 1 - 93 23 TYR HB2 H 3.37 0.02 2 - 94 23 TYR HB3 H 2.45 0.02 2 - 95 23 TYR HD1 H 7.08 0.02 1 - 96 23 TYR HD2 H 7.08 0.02 1 - 97 23 TYR HE1 H 6.74 0.02 1 - 98 23 TYR HE2 H 6.74 0.02 1 - 99 24 SER H H 9.01 0.02 1 - 100 24 SER HA H 4.51 0.02 1 - 101 25 LEU H H 9.14 0.02 1 - 102 25 LEU HA H 4.35 0.02 1 - 103 25 LEU HG H 1.51 0.02 1 - 104 25 LEU HD1 H 0.96 0.02 2 - 105 25 LEU HD2 H 0.80 0.02 2 - 106 26 GLY H H 9.74 0.02 1 - 107 26 GLY HA2 H 4.22 0.02 2 - 108 26 GLY HA3 H 3.62 0.02 2 - 109 27 ASN H H 8.30 0.02 1 - 110 27 ASN HA H 4.13 0.02 1 - 111 27 ASN HB2 H 2.72 0.02 2 - 112 27 ASN HB3 H 2.25 0.02 2 - 113 28 TRP H H 7.17 0.02 1 - 114 28 TRP HA H 3.65 0.02 1 - 115 28 TRP HB2 H 3.22 0.02 2 - 116 28 TRP HB3 H 3.09 0.02 2 - 117 28 TRP HD1 H 7.29 0.02 1 - 118 28 TRP HE1 H 9.41 0.02 1 - 119 28 TRP HE3 H 6.60 0.02 1 - 120 28 TRP HZ2 H 7.52 0.02 1 - 121 28 TRP HZ3 H 6.24 0.02 1 - 122 28 TRP HH2 H 6.69 0.02 1 - 123 29 VAL H H 7.32 0.02 1 - 124 29 VAL HA H 3.42 0.02 1 - 125 29 VAL HB H 1.91 0.02 1 - 126 29 VAL HG1 H 1.24 0.02 2 - 127 29 VAL HG2 H 0.90 0.02 2 - 128 30 CYS H H 7.95 0.02 1 - 129 30 CYS HA H 2.41 0.02 1 - 130 30 CYS HB2 H 2.87 0.02 1 - 131 30 CYS HB3 H 2.87 0.02 1 - 132 31 ALA H H 8.05 0.02 1 - 133 31 ALA HA H 3.67 0.02 1 - 134 31 ALA HB H 0.94 0.02 1 - 135 32 ALA H H 7.50 0.02 1 - 136 32 ALA HA H 4.00 0.02 1 - 137 32 ALA HB H 1.31 0.02 1 - 138 33 LYS H H 7.87 0.02 1 - 139 33 LYS HA H 2.54 0.02 1 - 140 34 PHE H H 7.32 0.02 1 - 141 34 PHE HA H 4.29 0.02 1 - 142 34 PHE HB2 H 3.15 0.02 2 - 143 34 PHE HB3 H 2.26 0.02 2 - 144 34 PHE HD1 H 7.21 0.02 1 - 145 34 PHE HD2 H 7.21 0.02 1 - 146 34 PHE HE1 H 7.35 0.02 1 - 147 34 PHE HE2 H 7.35 0.02 1 - 148 34 PHE HZ H 7.48 0.02 1 - 149 35 GLU H H 8.58 0.02 1 - 150 35 GLU HA H 4.46 0.02 1 - 151 35 GLU HB2 H 2.00 0.02 1 - 152 35 GLU HB3 H 2.00 0.02 1 - 153 36 SER H H 7.86 0.02 1 - 154 36 SER HA H 4.57 0.02 1 - 155 37 ASN H H 8.13 0.02 1 - 156 37 ASN HA H 4.46 0.02 1 - 157 37 ASN HB2 H 3.29 0.02 2 - 158 37 ASN HB3 H 2.46 0.02 2 - 159 38 PHE H H 7.34 0.02 1 - 160 38 PHE HA H 3.83 0.02 1 - 161 38 PHE HB2 H 3.57 0.02 2 - 162 38 PHE HB3 H 3.43 0.02 2 - 163 38 PHE HD1 H 6.96 0.02 1 - 164 38 PHE HD2 H 6.96 0.02 1 - 165 38 PHE HE1 H 7.43 0.02 1 - 166 38 PHE HE2 H 7.43 0.02 1 - 167 38 PHE HZ H 7.96 0.02 1 - 168 39 ASN H H 7.39 0.02 1 - 169 39 ASN HA H 5.36 0.02 1 - 170 39 ASN HB2 H 3.46 0.02 2 - 171 39 ASN HB3 H 2.82 0.02 2 - 172 40 THR H H 9.29 0.02 1 - 173 40 THR HA H 4.05 0.02 1 - 174 40 THR HB H 4.67 0.02 1 - 175 40 THR HG2 H 1.63 0.02 1 - 176 41 HIS H H 8.21 0.02 1 - 177 41 HIS HA H 4.74 0.02 1 - 178 41 HIS HB2 H 3.39 0.02 2 - 179 41 HIS HB3 H 3.12 0.02 2 - 180 41 HIS HD2 H 7.39 0.02 1 - 181 41 HIS HE1 H 8.54 0.02 1 - 182 42 ALA H H 6.90 0.02 1 - 183 42 ALA HA H 4.20 0.02 1 - 184 42 ALA HB H 1.35 0.02 1 - 185 43 THR H H 8.25 0.02 1 - 186 43 THR HA H 5.13 0.02 1 - 187 43 THR HB H 3.68 0.02 1 - 188 43 THR HG2 H 1.02 0.02 1 - 189 44 ASN H H 8.14 0.02 1 - 190 44 ASN HA H 4.97 0.02 1 - 191 44 ASN HB2 H 2.75 0.02 2 - 192 44 ASN HB3 H 2.68 0.02 2 - 193 45 ARG H H 8.78 0.02 1 - 194 45 ARG HA H 4.48 0.02 1 - 195 45 ARG HB2 H 1.80 0.02 2 - 196 45 ARG HB3 H 1.68 0.02 2 - 197 46 ASN H H 8.84 0.02 1 - 198 46 ASN HA H 5.10 0.02 1 - 199 46 ASN HB2 H 2.81 0.02 1 - 200 46 ASN HB3 H 2.81 0.02 1 - 201 47 THR H H 8.80 0.02 1 - 202 47 THR HA H 4.08 0.02 1 - 203 47 THR HB H 4.34 0.02 1 - 204 47 THR HG2 H 1.32 0.02 1 - 205 48 ASP H H 7.82 0.02 1 - 206 48 ASP HA H 4.55 0.02 1 - 207 48 ASP HB2 H 3.05 0.02 2 - 208 48 ASP HB3 H 2.64 0.02 2 - 209 49 GLY H H 7.84 0.02 1 - 210 49 GLY HA2 H 3.69 0.02 2 - 211 49 GLY HA3 H 4.38 0.02 2 - 212 50 SER H H 8.26 0.02 1 - 213 50 SER HA H 4.52 0.02 1 - 214 51 THR H H 9.11 0.02 1 - 215 51 THR HA H 4.90 0.02 1 - 216 51 THR HB H 3.72 0.02 1 - 217 51 THR HG2 H 0.26 0.02 1 - 218 52 ASP H H 8.78 0.02 1 - 219 52 ASP HA H 5.15 0.02 1 - 220 52 ASP HB2 H 2.51 0.02 2 - 221 52 ASP HB3 H 1.95 0.02 2 - 222 53 TYR H H 9.01 0.02 1 - 223 53 TYR HA H 4.72 0.02 1 - 224 53 TYR HB2 H 2.94 0.02 1 - 225 53 TYR HB3 H 2.94 0.02 1 - 226 53 TYR HD1 H 7.06 0.02 1 - 227 53 TYR HD2 H 7.06 0.02 1 - 228 53 TYR HE1 H 6.80 0.02 1 - 229 53 TYR HE2 H 6.80 0.02 1 - 230 54 GLY H H 8.99 0.02 1 - 231 54 GLY HA2 H 4.45 0.02 2 - 232 54 GLY HA3 H 4.35 0.02 2 - 233 55 ILE H H 9.20 0.02 1 - 234 55 ILE HA H 4.29 0.02 1 - 235 55 ILE HB H 1.83 0.02 1 - 236 55 ILE HG12 H 1.45 0.02 2 - 237 55 ILE HG13 H 1.04 0.02 2 - 238 55 ILE HD1 H 0.84 0.02 1 - 239 56 LEU H H 8.89 0.02 1 - 240 56 LEU HA H 4.41 0.02 1 - 241 56 LEU HB2 H 1.72 0.02 2 - 242 56 LEU HB3 H 1.42 0.02 2 - 243 56 LEU HG H 1.18 0.02 1 - 244 56 LEU HD1 H 0.47 0.02 2 - 245 56 LEU HD2 H 0.25 0.02 2 - 246 57 GLN H H 7.90 0.02 1 - 247 57 GLN HA H 3.34 0.02 1 - 248 58 ILE H H 7.69 0.02 1 - 249 58 ILE HA H 3.98 0.02 1 - 250 58 ILE HB H 1.82 0.02 1 - 251 58 ILE HG2 H 1.02 0.02 1 - 252 59 ASN H H 8.57 0.02 1 - 253 59 ASN HA H 5.60 0.02 1 - 254 59 ASN HB2 H 3.41 0.02 2 - 255 59 ASN HB3 H 2.96 0.02 2 - 256 60 SER H H 9.15 0.02 1 - 257 60 SER HA H 5.12 0.02 1 - 258 61 ARG H H 8.72 0.02 1 - 259 61 ARG HA H 4.04 0.02 1 - 260 61 ARG HB2 H 1.65 0.02 1 - 261 61 ARG HB3 H 1.65 0.02 1 - 262 62 TRP H H 6.99 0.02 1 - 263 62 TRP HA H 4.38 0.02 1 - 264 62 TRP HB2 H 1.82 0.02 1 - 265 62 TRP HB3 H 1.82 0.02 1 - 266 62 TRP HD1 H 7.11 0.02 1 - 267 62 TRP HE1 H 10.17 0.02 1 - 268 62 TRP HE3 H 7.30 0.02 1 - 269 62 TRP HZ2 H 7.43 0.02 1 - 270 62 TRP HZ3 H 7.04 0.02 1 - 271 62 TRP HH2 H 7.19 0.02 1 - 272 63 TRP H H 7.45 0.02 1 - 273 63 TRP HA H 4.94 0.02 1 - 274 63 TRP HB2 H 3.35 0.02 2 - 275 63 TRP HB3 H 2.71 0.02 2 - 276 63 TRP HD1 H 7.66 0.02 1 - 277 63 TRP HE1 H 10.23 0.02 1 - 278 63 TRP HE3 H 7.74 0.02 1 - 279 63 TRP HZ2 H 7.10 0.02 1 - 280 63 TRP HZ3 H 6.81 0.02 1 - 281 63 TRP HH2 H 7.11 0.02 1 - 282 64 CYS H H 7.54 0.02 1 - 283 64 CYS HA H 5.80 0.02 1 - 284 64 CYS HB2 H 2.52 0.02 2 - 285 64 CYS HB3 H 3.01 0.02 2 - 286 65 ASN H H 8.24 0.02 1 - 287 65 ASN HA H 5.50 0.02 1 - 288 65 ASN HB2 H 2.81 0.02 2 - 289 65 ASN HB3 H 2.44 0.02 2 - 290 66 ASN H H 9.67 0.02 1 - 291 66 ASN HA H 4.96 0.02 1 - 292 66 ASN HB2 H 3.23 0.02 2 - 293 66 ASN HB3 H 2.20 0.02 2 - 294 67 GLY H H 8.30 0.02 1 - 295 67 GLY HA2 H 4.11 0.02 2 - 296 67 GLY HA3 H 3.82 0.02 2 - 297 68 ARG H H 8.05 0.02 1 - 298 68 ARG HA H 4.73 0.02 1 - 299 68 ARG HB2 H 1.79 0.02 1 - 300 68 ARG HB3 H 1.79 0.02 1 - 301 69 THR H H 8.17 0.02 1 - 302 69 THR HA H 4.57 0.02 1 - 303 69 THR HB H 4.14 0.02 1 - 304 69 THR HG2 H 0.86 0.02 1 - 305 70 PRO HA H 4.30 0.02 1 - 306 71 GLY H H 8.66 0.02 1 - 307 71 GLY HA2 H 3.78 0.02 2 - 308 71 GLY HA3 H 3.64 0.02 2 - 309 72 SER H H 7.27 0.02 1 - 310 72 SER HA H 4.52 0.02 1 - 311 72 SER HB2 H 4.22 0.02 2 - 312 72 SER HB3 H 3.73 0.02 2 - 313 73 LYS H H 7.97 0.02 1 - 314 73 LYS HA H 4.19 0.02 1 - 315 73 LYS HB2 H 1.84 0.02 1 - 316 73 LYS HB3 H 1.84 0.02 1 - 317 74 ASN H H 8.14 0.02 1 - 318 74 ASN HA H 3.73 0.02 1 - 319 74 ASN HB2 H 3.04 0.02 2 - 320 74 ASN HB3 H 1.98 0.02 2 - 321 75 LEU H H 9.04 0.02 1 - 322 75 LEU HA H 4.09 0.02 1 - 323 75 LEU HB2 H 2.09 0.02 1 - 324 75 LEU HB3 H 2.09 0.02 1 - 325 76 CYS H H 9.43 0.02 1 - 326 76 CYS HA H 4.44 0.02 1 - 327 76 CYS HB2 H 3.65 0.02 1 - 328 76 CYS HB3 H 3.65 0.02 1 - 329 77 ASN H H 8.01 0.02 1 - 330 77 ASN HA H 4.18 0.02 1 - 331 77 ASN HB2 H 3.12 0.02 2 - 332 77 ASN HB3 H 2.47 0.02 2 - 333 78 ILE H H 8.78 0.02 1 - 334 78 ILE HA H 4.95 0.02 1 - 335 78 ILE HB H 1.67 0.02 1 - 336 78 ILE HG12 H 1.52 0.02 2 - 337 78 ILE HG13 H 1.04 0.02 2 - 338 78 ILE HG2 H 0.84 0.02 1 - 339 78 ILE HD1 H 0.64 0.02 1 - 340 79 PRO HA H 5.15 0.02 1 - 341 79 PRO HB2 H 2.32 0.02 2 - 342 79 PRO HB3 H 1.98 0.02 2 - 343 80 CYS H H 8.22 0.02 1 - 344 80 CYS HA H 3.84 0.02 1 - 345 81 SER H H 8.54 0.02 1 - 346 81 SER HA H 3.73 0.02 1 - 347 82 ALA H H 7.56 0.02 1 - 348 82 ALA HA H 4.20 0.02 1 - 349 82 ALA HB H 1.46 0.02 1 - 350 83 LEU H H 7.81 0.02 1 - 351 83 LEU HA H 4.23 0.02 1 - 352 83 LEU HB2 H 2.04 0.02 1 - 353 83 LEU HB3 H 2.04 0.02 1 - 354 83 LEU HG H 1.63 0.02 1 - 355 83 LEU HD1 H 0.99 0.02 1 - 356 83 LEU HD2 H 0.99 0.02 1 - 357 84 LEU H H 7.06 0.02 1 - 358 84 LEU HA H 5.01 0.02 1 - 359 84 LEU HB2 H 1.79 0.02 1 - 360 84 LEU HB3 H 1.79 0.02 1 - 361 84 LEU HG H 1.60 0.02 1 - 362 84 LEU HD1 H 0.90 0.02 1 - 363 84 LEU HD2 H 0.90 0.02 1 - 364 85 SER H H 6.76 0.02 1 - 365 85 SER HA H 4.47 0.02 1 - 366 85 SER HB2 H 4.19 0.02 2 - 367 85 SER HB3 H 3.94 0.02 2 - 368 86 SER H H 8.68 0.02 1 - 369 86 SER HA H 4.32 0.02 1 - 370 87 ASP H H 8.19 0.02 1 - 371 87 ASP HA H 4.78 0.02 1 - 372 87 ASP HB2 H 2.89 0.02 2 - 373 87 ASP HB3 H 2.62 0.02 2 - 374 88 ILE H H 8.07 0.02 1 - 375 88 ILE HA H 4.68 0.02 1 - 376 88 ILE HB H 1.91 0.02 1 - 377 88 ILE HG12 H 1.16 0.02 2 - 378 88 ILE HG13 H 0.85 0.02 2 - 379 88 ILE HG2 H 0.72 0.02 1 - 380 88 ILE HD1 H 0.28 0.02 1 - 381 89 THR H H 8.45 0.02 1 - 382 89 THR HA H 3.47 0.02 1 - 383 89 THR HB H 4.01 0.02 1 - 384 89 THR HG2 H 1.09 0.02 1 - 385 90 ALA H H 9.08 0.02 1 - 386 90 ALA HA H 4.09 0.02 1 - 387 90 ALA HB H 1.32 0.02 1 - 388 91 SER H H 7.74 0.02 1 - 389 91 SER HA H 4.08 0.02 1 - 390 92 VAL H H 8.45 0.02 1 - 391 92 VAL HA H 3.11 0.02 1 - 392 92 VAL HB H 1.97 0.02 1 - 393 92 VAL HG1 H 0.59 0.02 2 - 394 92 VAL HG2 H 0.53 0.02 2 - 395 93 ASN H H 8.71 0.02 1 - 396 93 ASN HA H 4.25 0.02 1 - 397 93 ASN HB2 H 2.82 0.02 2 - 398 93 ASN HB3 H 2.70 0.02 2 - 399 94 CYS H H 7.85 0.02 1 - 400 94 CYS HA H 4.94 0.02 1 - 401 94 CYS HB2 H 3.30 0.02 1 - 402 94 CYS HB3 H 3.30 0.02 1 - 403 95 ALA H H 8.80 0.02 1 - 404 95 ALA HA H 4.11 0.02 1 - 405 95 ALA HB H 1.52 0.02 1 - 406 96 LYS H H 8.08 0.02 1 - 407 96 LYS HA H 3.62 0.02 1 - 408 97 LYS H H 7.17 0.02 1 - 409 97 LYS HA H 4.12 0.02 1 - 410 97 LYS HB2 H 2.16 0.02 1 - 411 97 LYS HB3 H 2.16 0.02 1 - 412 98 ILE H H 8.09 0.02 1 - 413 98 ILE HA H 2.77 0.02 1 - 414 98 ILE HB H 1.45 0.02 1 - 415 98 ILE HG12 H 0.49 0.02 2 - 416 98 ILE HG13 H 2.15 0.02 2 - 417 98 ILE HG2 H 0.40 0.02 1 - 418 98 ILE HD1 H -0.07 0.02 1 - 419 99 ALA H H 8.56 0.02 1 - 420 99 ALA HA H 4.10 0.02 1 - 421 99 ALA HB H 1.71 0.02 1 - 422 100 SER H H 7.58 0.02 1 - 423 100 SER HA H 4.35 0.02 1 - 424 101 GLY H H 7.73 0.02 1 - 425 101 GLY HA2 H 4.02 0.02 2 - 426 101 GLY HA3 H 4.33 0.02 2 - 427 102 GLY H H 8.48 0.02 1 - 428 102 GLY HA2 H 4.04 0.02 2 - 429 102 GLY HA3 H 3.82 0.02 2 - 430 103 ASN H H 8.33 0.02 1 - 431 103 ASN HA H 4.91 0.02 1 - 432 103 ASN HB2 H 2.70 0.02 1 - 433 103 ASN HB3 H 2.70 0.02 1 - 434 104 GLY H H 7.97 0.02 1 - 435 104 GLY HA2 H 4.19 0.02 1 - 436 104 GLY HA3 H 4.19 0.02 1 - 437 105 MET H H 7.05 0.02 1 - 438 105 MET HA H 3.81 0.02 1 - 439 106 ASN H H 7.83 0.02 1 - 440 106 ASN HA H 4.47 0.02 1 - 441 106 ASN HB2 H 3.01 0.02 2 - 442 106 ASN HB3 H 2.74 0.02 2 - 443 107 ALA H H 6.72 0.02 1 - 444 107 ALA HA H 3.81 0.02 1 - 445 107 ALA HB H 0.61 0.02 1 - 446 108 TRP H H 7.86 0.02 1 - 447 108 TRP HA H 4.64 0.02 1 - 448 108 TRP HB2 H 3.32 0.02 2 - 449 108 TRP HB3 H 3.22 0.02 2 - 450 108 TRP HD1 H 7.09 0.02 1 - 451 108 TRP HE1 H 10.04 0.02 1 - 452 108 TRP HE3 H 7.42 0.02 1 - 453 108 TRP HZ2 H 7.90 0.02 1 - 454 108 TRP HZ3 H 6.50 0.02 1 - 455 108 TRP HH2 H 7.40 0.02 1 - 456 109 VAL H H 8.97 0.02 1 - 457 109 VAL HA H 3.53 0.02 1 - 458 109 VAL HB H 2.14 0.02 1 - 459 109 VAL HG1 H 1.07 0.02 2 - 460 109 VAL HG2 H 1.00 0.02 2 - 461 110 ALA H H 8.08 0.02 1 - 462 110 ALA HA H 4.22 0.02 1 - 463 110 ALA HB H 1.30 0.02 1 - 464 111 TRP H H 7.18 0.02 1 - 465 111 TRP HA H 3.67 0.02 1 - 466 111 TRP HB2 H 4.01 0.02 2 - 467 111 TRP HB3 H 2.72 0.02 2 - 468 111 TRP HD1 H 6.99 0.02 1 - 469 111 TRP HE1 H 10.32 0.02 1 - 470 111 TRP HE3 H 7.22 0.02 1 - 471 111 TRP HZ2 H 7.46 0.02 1 - 472 111 TRP HZ3 H 7.01 0.02 1 - 473 111 TRP HH2 H 7.35 0.02 1 - 474 112 ARG H H 8.25 0.02 1 - 475 112 ARG HA H 3.37 0.02 1 - 476 113 ASN H H 7.94 0.02 1 - 477 113 ASN HA H 4.50 0.02 1 - 478 113 ASN HB2 H 2.64 0.02 1 - 479 113 ASN HB3 H 2.64 0.02 1 - 480 114 ARG H H 7.61 0.02 1 - 481 114 ARG HA H 4.29 0.02 1 - 482 115 CYS H H 7.29 0.02 1 - 483 115 CYS HA H 4.49 0.02 1 - 484 115 CYS HB2 H 2.58 0.02 2 - 485 115 CYS HB3 H 2.40 0.02 2 - 486 116 LYS H H 7.05 0.02 1 - 487 116 LYS HA H 3.38 0.02 1 - 488 117 GLY H H 8.67 0.02 1 - 489 117 GLY HA2 H 4.09 0.02 2 - 490 117 GLY HA3 H 3.78 0.02 2 - 491 118 THR H H 7.60 0.02 1 - 492 118 THR HA H 4.71 0.02 1 - 493 118 THR HB H 4.25 0.02 1 - 494 118 THR HG2 H 0.92 0.02 1 - 495 119 ASP H H 8.62 0.02 1 - 496 119 ASP HA H 4.97 0.02 1 - 497 119 ASP HB2 H 2.93 0.02 1 - 498 119 ASP HB3 H 2.93 0.02 1 - 499 120 VAL H H 8.08 0.02 1 - 500 120 VAL HA H 4.39 0.02 1 - 501 120 VAL HB H 2.14 0.02 1 - 502 120 VAL HG1 H 1.07 0.02 2 - 503 120 VAL HG2 H 0.96 0.02 2 - 504 121 HIS H H 8.39 0.02 1 - 505 121 HIS HA H 4.50 0.02 1 - 506 121 HIS HB2 H 3.42 0.02 2 - 507 121 HIS HB3 H 3.32 0.02 2 - 508 121 HIS HD1 H 8.65 0.02 1 - 509 121 HIS HD2 H 7.46 0.02 1 - 510 122 ALA H H 7.62 0.02 1 - 511 122 ALA HA H 3.78 0.02 1 - 512 122 ALA HB H 1.12 0.02 1 - 513 123 TRP H H 7.42 0.02 1 - 514 123 TRP HA H 4.08 0.02 1 - 515 123 TRP HB2 H 3.32 0.02 1 - 516 123 TRP HB3 H 3.32 0.02 1 - 517 123 TRP HD1 H 7.41 0.02 1 - 518 123 TRP HE1 H 10.81 0.02 1 - 519 123 TRP HE3 H 7.47 0.02 1 - 520 123 TRP HZ2 H 7.75 0.02 1 - 521 123 TRP HZ3 H 7.12 0.02 1 - 522 123 TRP HH2 H 7.09 0.02 1 - 523 124 ILE H H 7.44 0.02 1 - 524 124 ILE HA H 4.69 0.02 1 - 525 124 ILE HB H 2.14 0.02 1 - 526 124 ILE HG12 H 1.24 0.02 2 - 527 124 ILE HG13 H 1.12 0.02 2 - 528 124 ILE HG2 H 0.77 0.02 1 - 529 124 ILE HD1 H 0.88 0.02 1 - 530 125 ARG H H 7.20 0.02 1 - 531 125 ARG HA H 4.07 0.02 1 - 532 126 GLY H H 9.10 0.02 1 - 533 126 GLY HA2 H 4.27 0.02 2 - 534 126 GLY HA3 H 3.73 0.02 2 - 535 127 CYS H H 7.41 0.02 1 - 536 127 CYS HA H 4.87 0.02 1 - 537 127 CYS HB2 H 3.07 0.02 2 - 538 127 CYS HB3 H 2.57 0.02 2 - 539 128 ARG H H 8.90 0.02 1 - 540 128 ARG HA H 4.32 0.02 1 - 541 128 ARG HB2 H 1.84 0.02 2 - 542 128 ARG HB3 H 1.77 0.02 2 - 543 129 LEU H H 7.85 0.02 1 - 544 129 LEU HA H 4.25 0.02 1 - 545 129 LEU HB2 H 1.60 0.02 1 - 546 129 LEU HB3 H 1.60 0.02 1 - 547 129 LEU HG H 1.36 0.02 1 - 548 129 LEU HD1 H 0.80 0.02 2 - 549 129 LEU HD2 H 0.70 0.02 2 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr371.str.corr b/train_model/shifts/bmr371.str.corr deleted file mode 100644 index 407343c..0000000 --- a/train_model/shifts/bmr371.str.corr +++ /dev/null @@ -1,560 +0,0 @@ -data_371 - -#Corrected using PDB structure: 1RB4B -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.09 N/A N/A N/A N/A -0.07 -# -#bmr371.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr371.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.04 N/A N/A N/A N/A +/-0.07 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.744 N/A N/A N/A N/A 0.580 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.120 N/A N/A N/A N/A 0.202 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Secondary Structure of a Leucine Zipper Determined by Nuclear Magnetic Resonance - Spectroscopy -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Oas Terrence G. . - 2 McIntosh Lawrence P. . - 3 O'Shea Erin . . - 4 Dahlquist Frederick W. . - 5 Kim Peter S. . - - stop_ - - _BMRB_accession_number 371 - _BMRB_flat_file_name bmr371.str - _Entry_type revision - _Submission_date 1995-07-31 - _Accession_date 1996-04-13 - _Entry_origination BMRB - _NMR_STAR_version 2.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 123 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' - 1996-04-13 revision BMRB 'Link to the Protein Data Bank added' - 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' - 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full -; - Oas, Terrence G., McIntosh, Lawrence P., O'Shea, Erin, - Dahlquist, Frederick W., Kim, Peter S., - "Secondary Structure of a Leucine Zipper Determined by Nuclear Magnetic - Resonance Spectroscopy," - Biochemistry 29, 2891-2894 (1990). -; - _Citation_title -; -Secondary Structure of a Leucine Zipper Determined by Nuclear Magnetic Resonance - Spectroscopy -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Oas Terrence G. . - 2 McIntosh Lawrence P. . - 3 O'Shea Erin . . - 4 Dahlquist Frederick W. . - 5 Kim Peter S. . - - stop_ - - _Journal_abbreviation Biochemistry - _Journal_volume 29 - _Page_first 2891 - _Page_last 2894 - _Year 1990 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_transcriptional_regulator_GCN4 - _Saveframe_category molecular_system - - _Mol_system_name 'transcriptional regulator GCN4' - _Abbreviation_common ? - - loop_ - _Mol_system_component_name - _Mol_label - - 'transcriptional regulator GCN4' $transcriptional_regulator_GCN4 - - stop_ - - _System_physical_state ? - _System_oligomer_state ? - _System_paramagnetic ? - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 2DGC "A Chain A, Gcn4 Basic Domain, Leucine Zipper Complexed With AtfCREB Site Dna" . - PDB 1DGC "A Chain A, Gcn4 Leucine Zipper Complexed With Specific AtfCREB SITE DNA" . - PDB 1YSA "C Chain C, Gcn4 (Basic Region, Leucine Zipper) Complex With Ap-1 Dna" . - PDB 1ZTA "Leucine Zipper Monomer (Nmr, 20 Structures)" . - PDB 2ZTA "A Chain A, GCN4 Leucine Zipper" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_transcriptional_regulator_GCN4 - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common 'transcriptional regulator GCN4' - _Name_variant 'residues 239-271' - _Abbreviation_common ? - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 32 - _Mol_residue_sequence -; -MKQLEDKVEELLSKNYHLEN -EVARLKKLVGER -; - - loop_ - _Residue_seq_code - _Residue_author_seq_code - _Residue_label - - 1 2 MET 2 3 LYS 3 4 GLN 4 5 LEU 5 6 GLU - 6 7 ASP 7 8 LYS 8 9 VAL 9 10 GLU 10 11 GLU - 11 12 LEU 12 13 LEU 13 14 SER 14 15 LYS 15 16 ASN - 16 17 TYR 17 18 HIS 18 19 LEU 19 20 GLU 20 21 ASN - 21 22 GLU 22 23 VAL 23 24 ALA 24 25 ARG 25 26 LEU - 26 27 LYS 27 28 LYS 28 29 LEU 29 30 VAL 30 31 GLY - 31 32 GLU 32 33 ARG - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-05-28 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 2ZTA "A Chain A, GCN4 Leucine Zipper" 94.12 34 100 100 3e-10 - PDB 1ZTA "Leucine Zipper Monomer (Nmr, 20 Structures)" 91.43 35 100 100 3e-10 - PDB 1LD4 "E Chain E, Placement Of The StructuralProteins In Sindbis Virus" 56.14 57 100 100 3e-10 - PDB 1YSA "C Chain C, Gcn4 (Basic Region, Leucine Zipper)Complex With Ap-1 Dna" 56.14 57 100 100 3e-10 - PDB 1DGC "A Chain A, Gcn4 Leucine Zipper Complexed WithSpecific AtfCREB SITE DNA" 51.61 62 100 100 3e-10 - PDB 2DGC "A Chain A, Gcn4 Basic Domain, Leucine ZipperComplexed With AtfCREB Site Dna" 50.79 63 100 100 3e-10 - PDB 1LLM "C Chain C, Crystal Structure Of A Zif23-Gcn4Chimera Bound To Dna" 36.36 88 100 100 2e-08 - PDB 1NKN "A Chain A, Visualizing An Unstable CoiledCoil: The Crystal Structure Of An N-Terminal Segment OfThe Scallop Myosin Rod" 35.96 89 100 100 3e-10 - EMBL CAE52208.1 "Gcn4p [Saccharomyces cerevisiae]" 11.39 281 100 100 3e-10 - EMBL CAE52210.1 "Gcn4p [Saccharomyces cerevisiae]" 11.39 281 100 100 3e-10 - EMBL CAE52211.1 "Gcn4p [Saccharomyces cerevisiae]" 11.39 281 100 100 3e-10 - EMBL CAE52212.1 "Gcn4p [Saccharomyces cerevisiae]" 11.39 281 100 100 3e-10 - EMBL CAE52220.1 "Gcn4p [Saccharomyces cerevisiae]" 11.39 281 100 100 3e-10 - GenBank AAL09032.1 "GCN4 [Saccharomyces cerevisiae]" 91.43 35 100 100 3e-10 - GenBank AAC33186.1 "hinge-region and leucine-zipper withN-terminal PelB-leader and C-terminal hexahistidine tag[synthetic construct]" 38.10 84 100 100 3e-10 - GenBank AAD37724.1 "PelB-IgG kappa light chain fusion protein[Cloning vector pCLZip]" 16.67 192 100 100 3e-10 - GenBank AAA34640.1 "GCN4 protein" 11.39 281 100 100 3e-10 - GenBank AAB64486.1 "Transcriptional activator of amino acidbiosynthetic genes [Saccharomyces cerevisiae]" 11.39 281 100 100 3e-10 - PIR RGBYA2 "amino acid biosynthesis regulatory protein -yeast (Saccharomyces cerevisiae)" 11.39 281 100 100 3e-10 - REF NP_010907.1 "Transcriptional activator of amino acidbiosynthetic genes in response to amino acid starvation;expression is tightly regulated at both thetranscriptional and translational levels; Gcn4p[Saccharomyces cerevisiae]" 11.39 281 100 100 3e-10 - SWISS-PROT P03069 "GCN4_YEAST General control protein GCN4 (Aminoacid biosynthesis regulatory protein)" 11.39 281 100 100 3e-10 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Genus - _Species - _Strain - - $transcriptional_regulator_GCN4 yeast ? Saccharomyces cerevisiae KY803 - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - - $transcriptional_regulator_GCN4 'not available' - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - ? ? ? ? - - stop_ - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_condition_set_one - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 5 . na - temperature 293 . K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chem_shift_reference_par_set_one - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Chem_shift_units - _Chem_shift_value - - TSP H ppm -.01 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_assignment_data_set_one - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_one - - stop_ - - _Sample_conditions_label $sample_condition_set_one - _Chem_shift_reference_set_label $chem_shift_reference_par_set_one - _Mol_system_component_name 'transcriptional regulator GCN4' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 2 MET H H 8.61 . 1 - 2 2 MET HA H 4.07 . 1 - 3 2 MET HB2 H 2.08 . 1 - 4 2 MET HB3 H 2.08 . 1 - 5 3 LYS H H 7.83 . 1 - 6 3 LYS HA H 4.14 . 1 - 7 3 LYS HB2 H 1.84 . 1 - 8 3 LYS HB3 H 1.84 . 1 - 9 4 GLN H H 7.78 . 1 - 10 4 GLN HA H 4.13 . 1 - 11 4 GLN HB2 H 2.22 . 1 - 12 4 GLN HB3 H 2.22 . 1 - 13 5 LEU H H 8.23 . 1 - 14 5 LEU HA H 4.08 . 1 - 15 5 LEU HB2 H 2.13 . 2 - 16 5 LEU HB3 H 1.34 . 2 - 17 6 GLU H H 8.56 . 1 - 18 6 GLU HA H 3.86 . 1 - 19 6 GLU HB2 H 2.28 . 1 - 20 6 GLU HB3 H 2.28 . 1 - 21 7 ASP H H 8.73 . 1 - 22 7 ASP HA H 4.39 . 1 - 23 7 ASP HB2 H 2.85 . 2 - 24 7 ASP HB3 H 2.68 . 2 - 25 8 LYS H H 8.03 . 1 - 26 8 LYS HA H 4.23 . 1 - 27 8 LYS HB2 H 2.13 . 2 - 28 8 LYS HB3 H 2.03 . 2 - 29 9 VAL H H 8.51 . 1 - 30 9 VAL HA H 3.42 . 1 - 31 9 VAL HB H 2.27 . 1 - 32 10 GLU H H 7.75 . 1 - 33 10 GLU HA H 4.00 . 1 - 34 10 GLU HB2 H 2.18 . 1 - 35 10 GLU HB3 H 2.18 . 1 - 36 11 GLU H H 8.24 . 1 - 37 11 GLU HA H 4.11 . 1 - 38 11 GLU HB2 H 2.30 . 2 - 39 11 GLU HB3 H 2.28 . 2 - 40 12 LEU H H 8.74 . 1 - 41 12 LEU HA H 4.01 . 1 - 42 12 LEU HB2 H 2.09 . 2 - 43 12 LEU HB3 H 1.27 . 2 - 44 13 LEU H H 9.05 . 1 - 45 13 LEU HA H 4.06 . 1 - 46 13 LEU HB2 H 1.96 . 2 - 47 13 LEU HB3 H 1.46 . 2 - 48 14 SER H H 7.78 . 1 - 49 14 SER HA H 4.36 . 1 - 50 14 SER HB2 H 4.09 . 1 - 51 14 SER HB3 H 4.09 . 1 - 52 15 LYS H H 8.33 . 1 - 53 15 LYS HA H 4.21 . 1 - 54 15 LYS HB2 H 1.94 . 1 - 55 15 LYS HB3 H 1.94 . 1 - 56 16 ASN H H 8.87 . 1 - 57 16 ASN HA H 4.39 . 1 - 58 16 ASN HB2 H 3.28 . 2 - 59 16 ASN HB3 H 2.75 . 2 - 60 17 TYR H H 8.26 . 1 - 61 17 TYR HA H 4.39 . 1 - 62 17 TYR HB2 H 3.28 . 2 - 63 17 TYR HB3 H 3.15 . 2 - 64 18 HIS H H 7.93 . 1 - 65 18 HIS HA H 4.38 . 1 - 66 18 HIS HB2 H 3.44 . 1 - 67 18 HIS HB3 H 3.44 . 1 - 68 19 LEU H H 8.66 . 1 - 69 19 LEU HA H 3.98 . 1 - 70 19 LEU HB2 H 2.16 . 2 - 71 19 LEU HB3 H 1.33 . 2 - 72 20 GLU H H 8.88 . 1 - 73 20 GLU HA H 3.94 . 1 - 74 20 GLU HB2 H 2.19 . 2 - 75 20 GLU HB3 H 2.01 . 2 - 76 21 ASN H H 7.77 . 1 - 77 21 ASN HA H 4.44 . 1 - 78 21 ASN HB2 H 2.84 . 2 - 79 21 ASN HB3 H 2.76 . 2 - 80 22 GLU H H 8.04 . 1 - 81 22 GLU HA H 4.39 . 1 - 82 22 GLU HB2 H 2.16 . 2 - 83 22 GLU HB3 H 2.02 . 2 - 84 23 VAL H H 8.68 . 1 - 85 23 VAL HA H 3.39 . 1 - 86 23 VAL HB H 2.12 . 1 - 87 24 ALA H H 7.78 . 1 - 88 24 ALA HA H 4.01 . 1 - 89 24 ALA HB H 1.49 . 1 - 90 25 ARG H H 7.94 . 1 - 91 25 ARG HA H 3.98 . 1 - 92 25 ARG HB2 H 2.13 . 1 - 93 25 ARG HB3 H 2.13 . 1 - 94 26 LEU H H 8.47 . 1 - 95 26 LEU HA H 3.98 . 1 - 96 26 LEU HB2 H 1.97 . 2 - 97 26 LEU HB3 H 1.32 . 2 - 98 27 LYS H H 9.01 . 1 - 99 27 LYS HA H 3.82 . 1 - 100 27 LYS HB2 H 1.83 . 1 - 101 27 LYS HB3 H 1.83 . 1 - 102 28 LYS H H 7.38 . 1 - 103 28 LYS HA H 4.13 . 1 - 104 28 LYS HB2 H 1.97 . 2 - 105 28 LYS HB3 H 1.90 . 2 - 106 29 LEU H H 7.49 . 1 - 107 29 LEU HA H 4.19 . 1 - 108 29 LEU HB2 H 2.05 . 2 - 109 29 LEU HB3 H 1.62 . 2 - 110 30 VAL H H 7.79 . 1 - 111 30 VAL HA H 4.08 . 1 - 112 30 VAL HB H 2.24 . 1 - 113 31 GLY H H 7.88 . 1 - 114 31 GLY HA2 H 3.90 . 2 - 115 31 GLY HA3 H 4.08 . 2 - 116 32 GLU H H 7.96 . 1 - 117 32 GLU HA H 4.38 . 1 - 118 32 GLU HB2 H 1.77 . 1 - 119 32 GLU HB3 H 1.77 . 1 - 120 33 ARG H H 7.99 . 1 - 121 33 ARG HA H 4.13 . 1 - 122 33 ARG HB2 H 1.83 . 2 - 123 33 ARG HB3 H 1.70 . 2 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr395.str.corr b/train_model/shifts/bmr395.str.corr deleted file mode 100644 index 6452afa..0000000 --- a/train_model/shifts/bmr395.str.corr +++ /dev/null @@ -1,756 +0,0 @@ -data_395 - -#Corrected using PDB structure: 1BAZC -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 38 Y HA 3.31 4.04 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.07 N/A N/A N/A N/A -0.09 -# -#bmr395.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr395.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.04 N/A N/A N/A N/A +/-0.08 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.909 N/A N/A N/A N/A 0.499 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.142 N/A N/A N/A N/A 0.271 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Sequence-Specific 1H NMR Assignment and Secondary Structure of the Arc Repressor - of Bacteriophage P22, As Determined by Two-Dimensional 1H NMR Spectroscopy -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Breg J. N. . - 2 Boelens Rolf . . - 3 George A. V.E. . - 4 Kaptein Robert . . - - stop_ - - _BMRB_accession_number 395 - _BMRB_flat_file_name bmr395.str - _Entry_type revision - _Submission_date 1995-07-31 - _Accession_date 1996-04-13 - _Entry_origination BMRB - _NMR_STAR_version 2.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 309 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' - 1996-04-13 revision BMRB 'Link to the Protein Data Bank added' - 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' - 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full -; - Breg, J.N., Boelens, Rolf, George, A.V.E., Kaptein, Robert, - "Sequence-Specific 1H NMR Assignment and Secondary Structure of the Arc - Repressor of Bacteriophage P22, As Determined by Two-Dimensional 1H NMR - Spectroscopy," - Biochemistry 28, 9826-9833 (1989). -; - _Citation_title -; -Sequence-Specific 1H NMR Assignment and Secondary Structure of the Arc Repressor - of Bacteriophage P22, As Determined by Two-Dimensional 1H NMR Spectroscopy -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Breg J. N. . - 2 Boelens Rolf . . - 3 George A. V.E. . - 4 Kaptein Robert . . - - stop_ - - _Journal_abbreviation Biochemistry - _Journal_volume 28 - _Page_first 9826 - _Page_last 9833 - _Year 1989 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_P22_arc_repressor - _Saveframe_category molecular_system - - _Mol_system_name 'P22 arc repressor' - _Abbreviation_common ? - - loop_ - _Mol_system_component_name - _Mol_label - - 'P22 arc repressor' $P22_arc_repressor - - stop_ - - _System_physical_state ? - _System_oligomer_state ? - _System_paramagnetic ? - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1BDT "B Chain B, Wildtype Arc-Dna Cryo" . - PDB 1PAR "B Chain B, Arc Repressor And A Synthetic 22-Mer Dna (21 Base-Pairs And One Base 5' Overhang) Containing The Sequence Of The Arc Operator" . - PDB 1ARQ "A Chain A, Arc Repressor (Nmr, 16 Structures)" . - PDB 1ARR "A Chain A, Arc Repressor (Nmr, Minimized Average Structure)" . - PDB 1BAZ "A Chain A, Arc Repressor Mutant Phe10val" . - PDB 1BDV "B Chain B, Arc Fv10 Cocrystal" . - PDB 1MYK "A Chain A, Phage P22 Arc Repressor Dimer Mutant With Pro 8 Replaced By Leu (P8l)" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_P22_arc_repressor - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common 'P22 arc repressor' - _Abbreviation_common ? - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 53 - _Mol_residue_sequence -; -MKGMSKMPQFNLRWPREVLD -LVRKVAEENGRSVNSEIYQR -VMESFKKEGRIGA -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 LYS 3 GLY 4 MET 5 SER - 6 LYS 7 MET 8 PRO 9 GLN 10 PHE - 11 ASN 12 LEU 13 ARG 14 TRP 15 PRO - 16 ARG 17 GLU 18 VAL 19 LEU 20 ASP - 21 LEU 22 VAL 23 ARG 24 LYS 25 VAL - 26 ALA 27 GLU 28 GLU 29 ASN 30 GLY - 31 ARG 32 SER 33 VAL 34 ASN 35 SER - 36 GLU 37 ILE 38 TYR 39 GLN 40 ARG - 41 VAL 42 MET 43 GLU 44 SER 45 PHE - 46 LYS 47 LYS 48 GLU 49 GLY 50 ARG - 51 ILE 52 GLY 53 ALA - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-04-29 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1ARQ "A Chain A, Arc Repressor (Nmr, 16 Structures)" 100.00 53 100 100 2e-23 - PDB 1ARR "A Chain A, Arc Repressor (Nmr, MinimizedAverage Structure)" 100.00 53 100 100 2e-23 - PDB 1BDT "A Chain A, Wildtype Arc-Dna Cryo" 100.00 53 100 100 2e-23 - PDB 1PAR "A Chain A, Arc Repressor And A Synthetic22-Mer Dna (21 Base-Pairs And One Base 5' Overhang)Containing The Sequence Of The Arc Operator" 100.00 53 100 100 2e-23 - PDB 1BAZ "A Chain A, Arc Repressor Mutant Phe10val" 100.00 53 98 98 10e-23 - PDB 1BDV "A Chain A, Arc Fv10 Cocrystal" 100.00 53 98 98 10e-23 - PDB 1MYK "A Chain A, Phage P22 Arc Repressor DimerMutant With Pro 8 Replaced By Leu (P8l)" 100.00 53 98 98 3e-22 - EMBL CAA25990.1 "unnamed protein product [Enterobacteriaphage P22]" 100.00 53 100 100 2e-23 - GenBank AAA74721.1 "repressor protein [Cloning vectorpSA300]" 100.00 53 100 100 2e-23 - GenBank AAF75058.1 "repressor protein [Enterobacteria phageP22]" 100.00 53 100 100 2e-23 - GenBank AAM81381.1 "Arc repressor [Bacteriophage P22-pbi]" 100.00 53 100 100 2e-23 - PIR RGBPA2 "regulatory protein arc - phage P22" 100.00 53 100 100 2e-23 - REF NP_059642.1 "repressor protein [Enterobacteriaphage P22]" 100.00 53 100 100 2e-23 - SWISS-PROT P03050 "RARC_BPP22 Transcriptional repressor arc" 100.00 53 100 100 2e-23 - tpg DAA00979.1 "TPA: transcriptional repressor; Arc[Enterobacteria phage P22]" 100.00 53 100 100 2e-23 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Strain - - $P22_arc_repressor 'E coli plasmid' ? pTA200 - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Genus - _Species - _Strain - - $P22_arc_repressor 'not available' Escherichia coli X90 - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - ? ? ? ? - - stop_ - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_condition_set_one - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 4.7 . na - temperature 303 . K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chem_shift_reference_par_set_one - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Chem_shift_units - _Chem_shift_value - - DSS H ppm 0 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_assignment_data_set_one - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_one - - stop_ - - _Sample_conditions_label $sample_condition_set_one - _Chem_shift_reference_set_label $chem_shift_reference_par_set_one - _Mol_system_component_name 'P22 arc repressor' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 2 LYS H H 8.96 . 1 - 2 2 LYS HA H 4.44 . 1 - 3 2 LYS HB2 H 1.83 . 1 - 4 2 LYS HB3 H 1.83 . 1 - 5 2 LYS HG2 H 1.47 . 1 - 6 2 LYS HG3 H 1.47 . 1 - 7 3 GLY H H 8.59 . 1 - 8 3 GLY HA2 H 3.98 . 1 - 9 3 GLY HA3 H 3.98 . 1 - 10 4 MET H H 8.24 . 1 - 11 4 MET HA H 4.52 . 1 - 12 4 MET HB2 H 2.02 . 2 - 13 4 MET HB3 H 2.10 . 2 - 14 4 MET HG2 H 2.60 . 2 - 15 4 MET HG3 H 2.54 . 2 - 16 5 SER H H 8.39 . 1 - 17 5 SER HA H 4.40 . 1 - 18 5 SER HB2 H 3.86 . 2 - 19 5 SER HB3 H 3.91 . 2 - 20 6 LYS H H 8.34 . 1 - 21 6 LYS HA H 4.35 . 1 - 22 6 LYS HB2 H 1.77 . 1 - 23 6 LYS HB3 H 1.77 . 1 - 24 6 LYS HG2 H 1.42 . 2 - 25 6 LYS HG3 H 1.49 . 2 - 26 6 LYS HE2 H 3.01 . 1 - 27 6 LYS HE3 H 3.01 . 1 - 28 7 MET H H 8.22 . 1 - 29 7 MET HA H 4.84 . 1 - 30 7 MET HB2 H 1.90 . 1 - 31 7 MET HB3 H 1.90 . 1 - 32 7 MET HG2 H 2.45 . 2 - 33 7 MET HG3 H 2.58 . 2 - 34 8 PRO HA H 4.42 . 1 - 35 8 PRO HB2 H 1.92 . 2 - 36 8 PRO HB3 H 2.27 . 2 - 37 8 PRO HD2 H 3.67 . 2 - 38 8 PRO HD3 H 4.17 . 2 - 39 9 GLN H H 8.07 . 1 - 40 9 GLN HA H 5.13 . 1 - 41 9 GLN HB2 H 1.81 . 2 - 42 9 GLN HB3 H 1.92 . 2 - 43 9 GLN HG2 H 2.17 . 1 - 44 9 GLN HG3 H 2.17 . 1 - 45 9 GLN HE21 H 6.79 . 2 - 46 9 GLN HE22 H 7.48 . 2 - 47 10 PHE H H 8.58 . 1 - 48 10 PHE HA H 4.75 . 1 - 49 10 PHE HB2 H 2.83 . 1 - 50 10 PHE HB3 H 2.83 . 1 - 51 10 PHE HD2 H 6.83 . 1 - 52 10 PHE HE2 H 6.64 . 1 - 53 10 PHE HZ H 5.97 . 1 - 54 11 ASN H H 8.14 . 1 - 55 11 ASN HA H 5.04 . 1 - 56 11 ASN HB2 H 2.39 . 2 - 57 11 ASN HB3 H 2.44 . 2 - 58 11 ASN HD21 H 6.72 . 2 - 59 11 ASN HD22 H 7.25 . 2 - 60 12 LEU H H 8.13 . 1 - 61 12 LEU HA H 4.38 . 1 - 62 12 LEU HB2 H 0.42 . 1 - 63 12 LEU HB3 H 0.42 . 1 - 64 12 LEU HG H 1.04 . 1 - 65 12 LEU HD1 H 0.22 . 2 - 66 12 LEU HD2 H 0.73 . 2 - 67 13 ARG H H 8.04 . 1 - 68 13 ARG HA H 4.91 . 1 - 69 13 ARG HB2 H 1.59 . 2 - 70 13 ARG HB3 H 1.65 . 2 - 71 13 ARG HG2 H 1.35 . 2 - 72 13 ARG HG3 H 1.47 . 2 - 73 13 ARG HD2 H 3.12 . 2 - 74 13 ARG HD3 H 3.18 . 2 - 75 13 ARG HE H 7.17 . 1 - 76 14 TRP H H 7.94 . 1 - 77 14 TRP HA H 5.39 . 1 - 78 14 TRP HB2 H 2.94 . 2 - 79 14 TRP HB3 H 3.25 . 2 - 80 14 TRP HD1 H 7.47 . 1 - 81 14 TRP HE1 H 9.45 . 1 - 82 14 TRP HE3 H 7.29 . 1 - 83 14 TRP HZ2 H 7.33 . 1 - 84 14 TRP HZ3 H 6.87 . 1 - 85 14 TRP HH2 H 6.99 . 1 - 86 15 PRO HA H 4.67 . 1 - 87 15 PRO HD2 H 3.35 . 2 - 88 15 PRO HD3 H 3.78 . 2 - 89 16 ARG H H 9.00 . 1 - 90 16 ARG HA H 3.85 . 1 - 91 16 ARG HB2 H 1.87 . 2 - 92 16 ARG HB3 H 1.99 . 2 - 93 16 ARG HG2 H 1.75 . 2 - 94 16 ARG HG3 H 1.70 . 2 - 95 16 ARG HD2 H 3.27 . 1 - 96 16 ARG HD3 H 3.27 . 1 - 97 16 ARG HE H 7.53 . 1 - 98 17 GLU H H 9.66 . 1 - 99 17 GLU HA H 4.18 . 1 - 100 17 GLU HB2 H 2.05 . 1 - 101 17 GLU HB3 H 2.05 . 1 - 102 17 GLU HG2 H 2.39 . 1 - 103 17 GLU HG3 H 2.39 . 1 - 104 18 VAL H H 7.32 . 1 - 105 18 VAL HA H 3.81 . 1 - 106 18 VAL HB H 2.26 . 1 - 107 18 VAL HG1 H 0.96 . 1 - 108 18 VAL HG2 H 1.13 . 1 - 109 19 LEU H H 7.88 . 1 - 110 19 LEU HA H 4.13 . 1 - 111 19 LEU HB2 H 1.72 . 1 - 112 19 LEU HB3 H 1.72 . 1 - 113 19 LEU HG H 1.52 . 1 - 114 19 LEU HD1 H 0.43 . 2 - 115 19 LEU HD2 H 0.56 . 2 - 116 20 ASP H H 8.82 . 1 - 117 20 ASP HA H 4.38 . 1 - 118 20 ASP HB2 H 2.58 . 2 - 119 20 ASP HB3 H 2.71 . 2 - 120 21 LEU H H 7.24 . 1 - 121 21 LEU HA H 4.17 . 1 - 122 21 LEU HB2 H 1.54 . 2 - 123 21 LEU HB3 H 1.84 . 2 - 124 21 LEU HG H 1.06 . 1 - 125 21 LEU HD1 H 0.31 . 2 - 126 21 LEU HD2 H 0.66 . 2 - 127 22 VAL H H 8.44 . 1 - 128 22 VAL HA H 3.70 . 1 - 129 22 VAL HB H 2.40 . 1 - 130 22 VAL HG1 H 1.09 . 1 - 131 22 VAL HG2 H 1.30 . 1 - 132 23 ARG H H 8.55 . 1 - 133 23 ARG HA H 3.86 . 1 - 134 23 ARG HB2 H 1.91 . 1 - 135 23 ARG HB3 H 1.91 . 1 - 136 23 ARG HG2 H 1.60 . 2 - 137 23 ARG HG3 H 1.78 . 2 - 138 23 ARG HD2 H 3.21 . 1 - 139 23 ARG HD3 H 3.21 . 1 - 140 23 ARG HE H 7.30 . 1 - 141 24 LYS H H 7.86 . 1 - 142 24 LYS HA H 4.09 . 1 - 143 24 LYS HB2 H 1.98 . 1 - 144 24 LYS HB3 H 1.98 . 1 - 145 24 LYS HG2 H 0.94 . 1 - 146 24 LYS HG3 H 0.94 . 1 - 147 24 LYS HE2 H 2.87 . 1 - 148 24 LYS HE3 H 2.87 . 1 - 149 25 VAL H H 8.34 . 1 - 150 25 VAL HA H 3.66 . 1 - 151 25 VAL HB H 2.07 . 1 - 152 25 VAL HG1 H 0.95 . 1 - 153 25 VAL HG2 H 0.95 . 1 - 154 26 ALA H H 8.80 . 1 - 155 26 ALA HA H 4.28 . 1 - 156 26 ALA HB H 1.42 . 1 - 157 27 GLU H H 7.98 . 1 - 158 27 GLU HA H 4.10 . 1 - 159 27 GLU HB2 H 2.17 . 2 - 160 27 GLU HB3 H 2.25 . 2 - 161 27 GLU HG2 H 2.35 . 2 - 162 27 GLU HG3 H 2.53 . 2 - 163 28 GLU H H 8.11 . 1 - 164 28 GLU HA H 4.03 . 1 - 165 28 GLU HB2 H 2.08 . 2 - 166 28 GLU HB3 H 2.30 . 2 - 167 28 GLU HG2 H 2.34 . 2 - 168 28 GLU HG3 H 2.56 . 2 - 169 29 ASN H H 7.98 . 1 - 170 29 ASN HA H 4.80 . 1 - 171 29 ASN HB2 H 2.88 . 1 - 172 29 ASN HB3 H 2.88 . 1 - 173 29 ASN HD21 H 6.91 . 2 - 174 29 ASN HD22 H 8.27 . 2 - 175 30 GLY H H 8.06 . 1 - 176 30 GLY HA2 H 3.98 . 1 - 177 30 GLY HA3 H 3.98 . 1 - 178 31 ARG H H 8.48 . 1 - 179 31 ARG HA H 4.93 . 1 - 180 31 ARG HB2 H 1.59 . 2 - 181 31 ARG HB3 H 1.64 . 2 - 182 31 ARG HG2 H 1.96 . 1 - 183 31 ARG HG3 H 1.96 . 1 - 184 31 ARG HD2 H 3.03 . 2 - 185 31 ARG HD3 H 3.26 . 2 - 186 31 ARG HE H 7.76 . 1 - 187 32 SER H H 8.35 . 1 - 188 32 SER HA H 4.60 . 1 - 189 32 SER HB2 H 4.12 . 2 - 190 32 SER HB3 H 4.50 . 2 - 191 33 VAL H H 8.90 . 1 - 192 33 VAL HA H 3.42 . 1 - 193 33 VAL HB H 2.03 . 1 - 194 33 VAL HG1 H 0.59 . 1 - 195 33 VAL HG2 H 1.00 . 1 - 196 34 ASN H H 8.36 . 1 - 197 34 ASN HA H 4.46 . 1 - 198 34 ASN HB2 H 2.93 . 2 - 199 34 ASN HB3 H 3.05 . 2 - 200 34 ASN HD21 H 7.27 . 2 - 201 34 ASN HD22 H 7.75 . 2 - 202 35 SER H H 8.15 . 1 - 203 35 SER HA H 4.36 . 1 - 204 35 SER HB2 H 4.01 . 2 - 205 35 SER HB3 H 4.08 . 2 - 206 36 GLU H H 8.85 . 1 - 207 36 GLU HA H 3.89 . 1 - 208 36 GLU HB2 H 2.07 . 1 - 209 36 GLU HB3 H 2.07 . 1 - 210 36 GLU HG2 H 2.41 . 1 - 211 36 GLU HG3 H 2.41 . 1 - 212 37 ILE H H 8.43 . 1 - 213 37 ILE HA H 3.59 . 1 - 214 37 ILE HB H 2.14 . 1 - 215 37 ILE HG2 H 1.21 . 1 - 216 38 TYR H H 8.20 . 1 - 217 38 TYR HA H 3.38 . 1 - 218 38 TYR HB2 H 2.84 . 2 - 219 38 TYR HB3 H 2.98 . 2 - 220 38 TYR HD2 H 5.93 . 1 - 221 38 TYR HE2 H 6.43 . 1 - 222 39 GLN H H 8.64 . 1 - 223 39 GLN HA H 3.66 . 1 - 224 39 GLN HB2 H 2.11 . 1 - 225 39 GLN HB3 H 2.11 . 1 - 226 39 GLN HG2 H 2.42 . 2 - 227 39 GLN HG3 H 2.55 . 2 - 228 39 GLN HE21 H 6.79 . 2 - 229 39 GLN HE22 H 7.56 . 2 - 230 40 ARG H H 7.56 . 1 - 231 40 ARG HA H 3.96 . 1 - 232 40 ARG HB2 H 1.69 . 2 - 233 40 ARG HB3 H 1.84 . 2 - 234 40 ARG HD2 H 2.64 . 2 - 235 40 ARG HD3 H 2.93 . 2 - 236 40 ARG HE H 9.36 . 1 - 237 41 VAL H H 8.44 . 1 - 238 41 VAL HA H 3.25 . 1 - 239 41 VAL HB H 1.91 . 1 - 240 41 VAL HG1 H 0.51 . 1 - 241 41 VAL HG2 H 1.14 . 1 - 242 42 MET H H 8.72 . 1 - 243 42 MET HA H 4.23 . 1 - 244 42 MET HB2 H 1.67 . 1 - 245 42 MET HB3 H 1.67 . 1 - 246 42 MET HG2 H 1.77 . 1 - 247 42 MET HG3 H 1.77 . 1 - 248 43 GLU H H 8.28 . 1 - 249 43 GLU HA H 3.99 . 1 - 250 43 GLU HB2 H 1.99 . 2 - 251 43 GLU HB3 H 2.09 . 2 - 252 43 GLU HG2 H 2.35 . 1 - 253 43 GLU HG3 H 2.35 . 1 - 254 44 SER H H 7.50 . 1 - 255 44 SER HA H 4.23 . 1 - 256 44 SER HB2 H 3.94 . 2 - 257 44 SER HB3 H 4.06 . 2 - 258 45 PHE H H 7.74 . 1 - 259 45 PHE HA H 4.66 . 1 - 260 45 PHE HB2 H 3.06 . 2 - 261 45 PHE HB3 H 3.23 . 2 - 262 45 PHE HD2 H 7.20 . 1 - 263 45 PHE HE2 H 7.03 . 1 - 264 45 PHE HZ H 6.84 . 1 - 265 46 LYS H H 8.37 . 1 - 266 46 LYS HA H 4.23 . 1 - 267 46 LYS HB2 H 1.94 . 1 - 268 46 LYS HB3 H 1.94 . 1 - 269 46 LYS HG2 H 1.37 . 2 - 270 46 LYS HG3 H 1.52 . 2 - 271 46 LYS HE2 H 2.93 . 1 - 272 46 LYS HE3 H 2.93 . 1 - 273 47 LYS H H 8.27 . 1 - 274 47 LYS HA H 4.15 . 1 - 275 47 LYS HB2 H 1.94 . 1 - 276 47 LYS HB3 H 1.94 . 1 - 277 47 LYS HD2 H 1.49 . 2 - 278 47 LYS HD3 H 1.58 . 2 - 279 47 LYS HE2 H 2.98 . 1 - 280 47 LYS HE3 H 2.98 . 1 - 281 48 GLU H H 7.52 . 1 - 282 48 GLU HA H 4.35 . 1 - 283 48 GLU HB2 H 2.21 . 1 - 284 48 GLU HB3 H 2.21 . 1 - 285 48 GLU HG2 H 2.46 . 2 - 286 48 GLU HG3 H 2.54 . 2 - 287 49 GLY H H 7.97 . 1 - 288 49 GLY HA2 H 3.94 . 2 - 289 49 GLY HA3 H 4.09 . 2 - 290 50 ARG H H 7.98 . 1 - 291 50 ARG HA H 4.26 . 1 - 292 50 ARG HB2 H 1.56 . 1 - 293 50 ARG HB3 H 1.56 . 1 - 294 50 ARG HD2 H 2.89 . 2 - 295 50 ARG HD3 H 3.08 . 2 - 296 50 ARG HE H 7.58 . 1 - 297 51 ILE H H 7.49 . 1 - 298 51 ILE HA H 4.24 . 1 - 299 51 ILE HB H 1.73 . 1 - 300 51 ILE HG12 H 0.95 . 2 - 301 51 ILE HG13 H 1.33 . 2 - 302 51 ILE HG2 H 0.81 . 1 - 303 51 ILE HD1 H 0.82 . 1 - 304 52 GLY H H 8.41 . 1 - 305 52 GLY HA2 H 3.90 . 1 - 306 52 GLY HA3 H 3.90 . 1 - 307 53 ALA H H 7.82 . 1 - 308 53 ALA HA H 4.10 . 1 - 309 53 ALA HB H 1.30 . 1 - - stop_ - - loop_ - _Chem_shift_value_error - - .01 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr397.str.corr b/train_model/shifts/bmr397.str.corr deleted file mode 100644 index 0c30ac6..0000000 --- a/train_model/shifts/bmr397.str.corr +++ /dev/null @@ -1,561 +0,0 @@ -data_397 - -#Corrected using PDB structure: 1W7ZC -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.11 N/A N/A N/A N/A 0.05 -# -#bmr397.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr397.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.06 N/A N/A N/A N/A +/-0.13 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.843 N/A N/A N/A N/A 0.650 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.156 N/A N/A N/A N/A 0.312 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -1H 2D NMR and Distance Geometry Study of the Folding of Ecballium elaterium -Trypsin Inhibitor, a Member of the Squash Inhibitors Family -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Heitz Annie . . - 2 Chiche Laurent . . - 3 Le-Nguyen Dung . . - 4 Castro Bertrand . . - - stop_ - - _BMRB_accession_number 397 - _BMRB_flat_file_name bmr397.str - _Entry_type revision - _Submission_date 1995-07-31 - _Accession_date 1996-04-13 - _Entry_origination BMRB - _NMR_STAR_version 2.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 150 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' - 1996-04-13 revision BMRB 'Link to the Protein Data Bank added' - 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' - 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full -; - Heitz, Annie, Chiche, Laurent, Le-Nguyen, Dung, Castro, Bertrand, - "1H 2D NMR and Distance Geometry Study of the Folding of Ecballium - elaterium Trypsin Inhibitor, a Member of the Squash Inhibitors Family," - Biochemistry 28, 2392-2398 (1989). -; - _Citation_title -; -1H 2D NMR and Distance Geometry Study of the Folding of Ecballium elaterium -Trypsin Inhibitor, a Member of the Squash Inhibitors Family -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Heitz Annie . . - 2 Chiche Laurent . . - 3 Le-Nguyen Dung . . - 4 Castro Bertrand . . - - stop_ - - _Journal_abbreviation Biochemistry - _Journal_volume 28 - _Page_first 2392 - _Page_last 2398 - _Year 1989 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_trypsin_inhibitor_II - _Saveframe_category molecular_system - - _Mol_system_name 'trypsin inhibitor II' - _Abbreviation_common ? - - loop_ - _Mol_system_component_name - _Mol_label - - 'trypsin inhibitor II' $trypsin_inhibitor_II - - stop_ - - _System_physical_state ? - _System_oligomer_state ? - _System_paramagnetic ? - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 2ETI "Trypsin Inhibitor II (EETI II)" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_trypsin_inhibitor_II - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common 'trypsin inhibitor II' - _Name_variant EETI - _Abbreviation_common ? - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 28 - _Mol_residue_sequence -; -GCPRILMRCKQDSDCLAGCV -CGPNGFCG -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 GLY 2 CYS 3 PRO 4 ARG 5 ILE - 6 LEU 7 MET 8 ARG 9 CYS 10 LYS - 11 GLN 12 ASP 13 SER 14 ASP 15 CYS - 16 LEU 17 ALA 18 GLY 19 CYS 20 VAL - 21 CYS 22 GLY 23 PRO 24 ASN 25 GLY - 26 PHE 27 CYS 28 GLY - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-05-13 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 2ETI "Trypsin Inhibitor II (EETI II)" 100.00 28 100 100 9e-12 - PIR JQ1958 "trypsin inhibitor EETI II - squirtingcucumber" 93.33 30 100 100 9e-12 - PRF 1702179A "trypsin inhibitor" 100.00 28 100 100 9e-12 - SWISS-PROT P12071 "ITR2_ECBEL Trypsin inhibitor II (EETI-II)" 93.33 30 100 100 9e-12 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Genus - _Species - _Strain - - $trypsin_inhibitor_II 'mediterranean squash' ? Ecballium elaterium generic - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - - $trypsin_inhibitor_II 'not available' - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - ? ? ? ? - - stop_ - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_condition_set_one - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 2 . na - temperature 305 . K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chem_shift_reference_par_set_one - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Chem_shift_units - _Chem_shift_value - - TSP H ppm 0 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_assignment_data_set_one - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_one - - stop_ - - _Sample_conditions_label $sample_condition_set_one - _Chem_shift_reference_set_label $chem_shift_reference_par_set_one - _Mol_system_component_name 'trypsin inhibitor II' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 GLY HA2 H 3.91 . 2 - 2 1 GLY HA3 H 3.82 . 2 - 3 2 CYS H H 8.69 . 1 - 4 2 CYS HA H 5.02 . 1 - 5 2 CYS HB2 H 3.12 . 2 - 6 2 CYS HB3 H 2.84 . 2 - 7 3 PRO HA H 4.42 . 1 - 8 3 PRO HB2 H 1.79 . 2 - 9 3 PRO HB3 H 2.38 . 2 - 10 3 PRO HG2 H 2.09 . 1 - 11 3 PRO HG3 H 2.09 . 1 - 12 3 PRO HD2 H 3.71 . 2 - 13 3 PRO HD3 H 4.20 . 2 - 14 4 ARG H H 8.58 . 1 - 15 4 ARG HA H 4.37 . 1 - 16 4 ARG HB2 H 1.93 . 2 - 17 4 ARG HB3 H 1.72 . 2 - 18 4 ARG HG2 H 1.69 . 1 - 19 4 ARG HG3 H 1.69 . 1 - 20 4 ARG HD2 H 3.25 . 1 - 21 4 ARG HD3 H 3.25 . 1 - 22 4 ARG HE H 7.18 . 1 - 23 5 ILE H H 7.54 . 1 - 24 5 ILE HA H 4.22 . 1 - 25 5 ILE HB H 1.68 . 1 - 26 5 ILE HG12 H 1.05 . 2 - 27 5 ILE HG13 H 1.38 . 2 - 28 5 ILE HG2 H 0.86 . 1 - 29 5 ILE HD1 H 0.87 . 1 - 30 6 LEU H H 8.71 . 1 - 31 6 LEU HA H 4.45 . 1 - 32 6 LEU HB2 H 1.57 . 2 - 33 6 LEU HB3 H 1.72 . 2 - 34 6 LEU HG H 1.53 . 1 - 35 6 LEU HD1 H 0.76 . 2 - 36 6 LEU HD2 H 0.79 . 2 - 37 7 MET H H 9.12 . 1 - 38 7 MET HA H 4.68 . 1 - 39 7 MET HB2 H 1.87 . 2 - 40 7 MET HB3 H 2.07 . 2 - 41 7 MET HG2 H 2.52 . 2 - 42 7 MET HG3 H 2.68 . 2 - 43 7 MET HE H 2.19 . 1 - 44 8 ARG H H 8.71 . 1 - 45 8 ARG HA H 4.58 . 1 - 46 8 ARG HB2 H 1.62 . 2 - 47 8 ARG HB3 H 1.70 . 2 - 48 8 ARG HG2 H 1.18 . 2 - 49 8 ARG HG3 H 1.58 . 2 - 50 8 ARG HD2 H 2.90 . 2 - 51 8 ARG HD3 H 2.96 . 2 - 52 8 ARG HE H 7.05 . 1 - 53 9 CYS H H 8.26 . 1 - 54 9 CYS HA H 4.85 . 1 - 55 9 CYS HB2 H 3.17 . 1 - 56 9 CYS HB3 H 3.17 . 1 - 57 10 LYS H H 8.34 . 1 - 58 10 LYS HA H 4.48 . 1 - 59 10 LYS HB2 H 1.79 . 2 - 60 10 LYS HB3 H 1.89 . 2 - 61 10 LYS HG2 H 1.44 . 1 - 62 10 LYS HG3 H 1.44 . 1 - 63 10 LYS HD2 H 1.69 . 1 - 64 10 LYS HD3 H 1.69 . 1 - 65 10 LYS HE2 H 3.00 . 1 - 66 10 LYS HE3 H 3.00 . 1 - 67 10 LYS HZ H 7.55 . 1 - 68 11 GLN H H 7.84 . 1 - 69 11 GLN HA H 4.75 . 1 - 70 11 GLN HB2 H 2.08 . 2 - 71 11 GLN HB3 H 2.35 . 2 - 72 11 GLN HG2 H 2.23 . 1 - 73 11 GLN HG3 H 2.23 . 1 - 74 12 ASP H H 9.55 . 1 - 75 12 ASP HA H 4.18 . 1 - 76 12 ASP HB2 H 3.06 . 2 - 77 12 ASP HB3 H 3.17 . 2 - 78 13 SER H H 8.46 . 1 - 79 13 SER HA H 4.33 . 1 - 80 13 SER HB2 H 3.89 . 2 - 81 13 SER HB3 H 4.13 . 2 - 82 14 ASP H H 7.72 . 1 - 83 14 ASP HA H 4.80 . 1 - 84 14 ASP HB2 H 2.95 . 2 - 85 14 ASP HB3 H 3.31 . 2 - 86 15 CYS H H 7.79 . 1 - 87 15 CYS HA H 5.02 . 1 - 88 15 CYS HB2 H 2.75 . 2 - 89 15 CYS HB3 H 3.28 . 2 - 90 16 LEU H H 8.69 . 1 - 91 16 LEU HA H 4.27 . 1 - 92 16 LEU HB2 H 1.60 . 2 - 93 16 LEU HB3 H 1.76 . 2 - 94 16 LEU HG H 1.76 . 1 - 95 16 LEU HD1 H 0.94 . 2 - 96 16 LEU HD2 H 0.97 . 2 - 97 17 ALA H H 8.10 . 1 - 98 17 ALA HA H 4.13 . 1 - 99 17 ALA HB H 1.40 . 1 - 100 18 GLY H H 8.61 . 1 - 101 18 GLY HA2 H 3.63 . 2 - 102 18 GLY HA3 H 4.48 . 2 - 103 19 CYS H H 8.23 . 1 - 104 19 CYS HA H 4.99 . 1 - 105 19 CYS HB2 H 3.11 . 2 - 106 19 CYS HB3 H 3.56 . 2 - 107 20 VAL H H 8.80 . 1 - 108 20 VAL HA H 4.34 . 1 - 109 20 VAL HB H 2.11 . 1 - 110 20 VAL HG1 H 0.82 . 2 - 111 20 VAL HG2 H 0.90 . 2 - 112 21 CYS H H 8.49 . 1 - 113 21 CYS HA H 4.93 . 1 - 114 21 CYS HB2 H 2.53 . 2 - 115 21 CYS HB3 H 2.90 . 2 - 116 22 GLY H H 8.37 . 1 - 117 22 GLY HA2 H 4.19 . 2 - 118 22 GLY HA3 H 4.50 . 2 - 119 23 PRO HA H 4.48 . 1 - 120 23 PRO HB2 H 2.05 . 2 - 121 23 PRO HB3 H 2.40 . 2 - 122 23 PRO HG2 H 2.10 . 1 - 123 23 PRO HG3 H 2.10 . 1 - 124 23 PRO HD2 H 3.74 . 2 - 125 23 PRO HD3 H 3.84 . 2 - 126 24 ASN H H 8.12 . 1 - 127 24 ASN HA H 4.75 . 1 - 128 24 ASN HB2 H 3.26 . 2 - 129 24 ASN HB3 H 3.03 . 2 - 130 24 ASN HD21 H 7.00 . 2 - 131 24 ASN HD22 H 7.70 . 2 - 132 25 GLY H H 8.33 . 1 - 133 25 GLY HA2 H 3.76 . 2 - 134 25 GLY HA3 H 3.99 . 2 - 135 26 PHE H H 7.33 . 1 - 136 26 PHE HA H 5.39 . 1 - 137 26 PHE HB2 H 2.76 . 2 - 138 26 PHE HB3 H 3.13 . 2 - 139 26 PHE HD1 H 7.06 . 1 - 140 26 PHE HD2 H 7.06 . 1 - 141 26 PHE HE1 H 7.29 . 1 - 142 26 PHE HE2 H 7.29 . 1 - 143 26 PHE HZ H 7.29 . 1 - 144 27 CYS H H 8.87 . 1 - 145 27 CYS HA H 5.22 . 1 - 146 27 CYS HB2 H 3.02 . 2 - 147 27 CYS HB3 H 3.17 . 2 - 148 28 GLY H H 9.38 . 1 - 149 28 GLY HA2 H 4.15 . 2 - 150 28 GLY HA3 H 4.55 . 2 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr4012.str.corr b/train_model/shifts/bmr4012.str.corr deleted file mode 100644 index b0739a6..0000000 --- a/train_model/shifts/bmr4012.str.corr +++ /dev/null @@ -1,1053 +0,0 @@ -data_4012 - -#Corrected using PDB structure: 1GOA_ -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 12 S HA 3.70 5.10 -# 77 G HA 3.43 2.00 -# 87 K HA 4.03 3.26 -# 96 K HA 4.66 3.85 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.00 0.25 N/A N/A 0.77 -0.05 -# -#bmr4012.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr4012.str file): -#HA CA CB CO N HN -#N/A +0.25 N/A N/A +0.77 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.04 +/-0.17 N/A N/A +/-0.45 +/-0.07 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.864 0.980 N/A N/A 0.900 0.793 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.147 0.736 N/A N/A 1.943 0.298 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Structure of the Acid State of E. coli Ribonuclease HI -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Dabora Jonathan M. . - 2 Pelton Jeffrey G. . - 3 Marqusee Susan . . - - stop_ - - _BMRB_accession_number 4012 - _BMRB_flat_file_name bmr4012.str - _Entry_type reformat - _Submission_date 1996-06-21 - _Accession_date 1996-06-21 - _Entry_origination author - _NMR_STAR_version 2.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 276 - '13C chemical shifts' 138 - '15N chemical shifts' 138 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2001-02-16 reformat BMRB 'Edit deposition to format 2.1 version' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Structure of the Acid State of E. coli Ribonuclease H1 -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code . - _PubMed_ID 8810899 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Dabora Jonathan M. . - 2 Pelton Jeffrey G. . - 3 Marqusee Susan . . - - stop_ - - _Journal_abbreviation Biochemistry - _Journal_volume 35 - _Page_first 11951 - _Page_last 11958 - _Year 1996 - - loop_ - _Keyword - - 'protein folding' - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_RNase_H1 - _Saveframe_category molecular_system - - _Mol_system_name 'Ribonuclease H1' - _Abbreviation_common 'RNase H1' - - loop_ - _Mol_system_component_name - _Mol_label - - 'RNase H1' $RNase_H1 - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'not present' - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1RDD Ribonuclease_H . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_RNase_H1 - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common 'Ribonuclease H1' - _Name_variant 'C13A C63A C133A' - _Abbreviation_common 'RNase H1' - _Enzyme_commission_number 3.1.26.4 - _Molecular_mass 17502 - _Mol_thiol_state 'not present' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 155 - _Mol_residue_sequence -; -MLKQVEIFTDGSALGNPGPG -GYGAILRYRGREKTFSAGYT -RTTNNRMELMAAIVALEALK -EHAEVILSTDSQYVRQGITQ -WIHNWKKRGWKTADKKPVKN -VDLWQRLDAALGQHQIKWEW -VKGHAGHPENERADELARAA -AMNPTLEDTGYQVEV -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 LEU 3 LYS 4 GLN 5 VAL - 6 GLU 7 ILE 8 PHE 9 THR 10 ASP - 11 GLY 12 SER 13 ALA 14 LEU 15 GLY - 16 ASN 17 PRO 18 GLY 19 PRO 20 GLY - 21 GLY 22 TYR 23 GLY 24 ALA 25 ILE - 26 LEU 27 ARG 28 TYR 29 ARG 30 GLY - 31 ARG 32 GLU 33 LYS 34 THR 35 PHE - 36 SER 37 ALA 38 GLY 39 TYR 40 THR - 41 ARG 42 THR 43 THR 44 ASN 45 ASN - 46 ARG 47 MET 48 GLU 49 LEU 50 MET - 51 ALA 52 ALA 53 ILE 54 VAL 55 ALA - 56 LEU 57 GLU 58 ALA 59 LEU 60 LYS - 61 GLU 62 HIS 63 ALA 64 GLU 65 VAL - 66 ILE 67 LEU 68 SER 69 THR 70 ASP - 71 SER 72 GLN 73 TYR 74 VAL 75 ARG - 76 GLN 77 GLY 78 ILE 79 THR 80 GLN - 81 TRP 82 ILE 83 HIS 84 ASN 85 TRP - 86 LYS 87 LYS 88 ARG 89 GLY 90 TRP - 91 LYS 92 THR 93 ALA 94 ASP 95 LYS - 96 LYS 97 PRO 98 VAL 99 LYS 100 ASN - 101 VAL 102 ASP 103 LEU 104 TRP 105 GLN - 106 ARG 107 LEU 108 ASP 109 ALA 110 ALA - 111 LEU 112 GLY 113 GLN 114 HIS 115 GLN - 116 ILE 117 LYS 118 TRP 119 GLU 120 TRP - 121 VAL 122 LYS 123 GLY 124 HIS 125 ALA - 126 GLY 127 HIS 128 PRO 129 GLU 130 ASN - 131 GLU 132 ARG 133 ALA 134 ASP 135 GLU - 136 LEU 137 ALA 138 ARG 139 ALA 140 ALA - 141 ALA 142 MET 143 ASN 144 PRO 145 THR - 146 LEU 147 GLU 148 ASP 149 THR 150 GLY - 151 TYR 152 GLN 153 VAL 154 GLU 155 VAL - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1F21 "A Chain A, Divalent Metal Cofactor Binding InThe Kinetic Folding Trajectory Of E. Coli RibonucleaseHi" 100.00 155 100 100 9e-88 - PDB 1G15 "A Chain A, Co-Crystal Of E. Coli Rnase Hi WithTwo Mn2+ Ions Bound In The The Active Site" 100.00 155 99 99 4e-87 - PDB 1JL1 "A Chain A, D10a E. Coli Ribonuclease Hi" 100.00 155 99 99 7e-87 - PDB 1JXB "A Chain A, I53a, A Point Mutant Of TheCysteine-Free Variant Of E. Coli Rnase Hi" 100.00 155 99 99 3e-87 - PDB 1RCH "Solution Nmr Structure Of Ribonuclease HiFrom Escherichia Coli, 8 Structures" 100.00 155 98 98 2e-86 - PDB 1RDD "Ribonuclease Hi (E.C.3.1.26.4) Co-CrystallizedWith Mg+2" 100.00 155 98 98 2e-86 - PDB 2RN2 "Ribonuclease H (E.C.3.1.26.4)" 100.00 155 98 98 2e-86 - DBJ BAA77885.1 "Ribonuclease HI (EC 3.1.26.4) (RNase HI)(Ribonuclease H) (RNase H). [Escherichia coli]" 100.00 155 98 98 2e-86 - DBJ BAB33633.1 "RNase HI [Escherichia coli O157:H7]" 100.00 155 98 98 2e-86 - EMBL CAA23620.1 "ribonuclease H [Escherichia coli]" 100.00 155 98 98 2e-86 - EMBL CAA27660.1 "unnamed protein product [Escherichia coli]" 100.00 155 98 98 2e-86 - GenBank AAA24565.1 "ribonuclease H" 100.00 155 98 98 2e-86 - GenBank AAB08636.1 "ribonuclease H [Escherichia coli]" 100.00 155 98 98 2e-86 - GenBank AAC73319.1 "RNase HI, degrades RNA of DNA-RNAhybrids, participates in DNA replication; RNase HI,degrades RNA of DNA-RNA hybrids [Escherichia coli K12]" 100.00 155 98 98 2e-86 - GenBank AAG54510.1 "RNase HI, degrades RNA of DNA-RNAhybrids, participates in DNA replication [Escherichiacoli O157:H7 EDL933]" 100.00 155 98 98 2e-86 - GenBank AAP15742.1 "RNase HI [Shigella flexneri 2a str.2457T]" 100.00 155 98 98 2e-86 - PIR B85506 "ribonuclease H (EC 3.1.26.4) [similarity] -Escherichia coli (strain O157:H7, substrain EDL933)" 100.00 155 98 98 2e-86 - PIR B90655 "ribonuclease H (EC 3.1.26.4) [similarity] -Escherichia coli (strain O157:H7, substrain RIMD0509952)" 100.00 155 98 98 2e-86 - PIR NRECH "ribonuclease H (EC 3.1.26.4) - Escherichia coli(strain K-12)" 100.00 155 98 98 2e-86 - REF NP_285902.1 "RNase HI, degrades RNA of DNA-RNAhybrids, participates in DNA replication [Escherichiacoli O157:H7 EDL933]" 100.00 155 98 98 2e-86 - REF NP_308237.1 "RNase HI [Escherichia coli O157:H7]" 100.00 155 98 98 2e-86 - REF NP_414750.1 "RNase HI, degrades RNA of DNA-RNAhybrids, participates in DNA replication; RNase HI,degrades RNA of DNA-RNA hybrids [Escherichia coli K12]" 100.00 155 98 98 2e-86 - REF NP_835937.1 "RNase HI [Shigella flexneri 2a str.2457T]" 100.00 155 98 98 2e-86 - REF NP_706155.1 "RNase HI, degrades RNA of DNA-RNAhybrids, participates in DNA replication [Shigellaflexneri 2a str. 301]" 80.73 192 98 98 2e-86 - SWISS-PROT P00647 "RNH_ECOLI Ribonuclease HI (RNase HI)(Ribonuclease H) (RNase H)" 100.00 155 98 98 2e-86 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $RNase_H1 'E. coli' 562 Eubacteria . Escherichia coli - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Variant - _Vector_type - _Vector_name - _Gene_source - - $RNase_H1 'recombinant technology' 'E. coli' Escherichia coli BL21 DE3 plasmid pSM101 synthetic - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Concentration_min_value - _Concentration_max_value - _Isotopic_labeling - - $RNase_H1 . mM 1 3 '[U-99% 13C; U-99% 15N]' - - stop_ - -save_ - - - ############################# - # Purity of the molecules # - ############################# - -save_sample_mol_purity - _Saveframe_category sample_mol_purity - - _Sample_label $sample_one - - loop_ - _Mol_label - _Mol_purity_value - _Mol_purity_measurement_method - - $RNase_H1 99% 'mass spectrometry' - - stop_ - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer_one - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model AMX - _Field_strength 600 - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_one - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 5.5 0.1 n/a - temperature 298 1.0 K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_one - _Saveframe_category chemical_shift_reference - - _Details -; -1H referenced to H2O - 4.77 PPM 25C -; - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - - H2O H 1 ppm 4.77 internal direct cylindrical 'in the sample' parallel - TSP C 13 ppm 0.0 external indirect cylindrical 'external to sample' parallel - NH3 N 15 ppm 0.0 external indirect cylindrical 'external to sample' parallel - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_assigned_chemical_shifts_one - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_one - - stop_ - - _Sample_conditions_label $sample_conditions_one - _Chem_shift_reference_set_label $chemical_shift_reference_one - _Mol_system_component_name 'RNase H1' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 7 ILE H H 8.40 . 1 - 2 7 ILE N N 122.37 . 1 - 3 7 ILE HA H 5.30 . 1 - 4 7 ILE CA C 59.55 . 1 - 5 8 PHE H H 9.11 . 1 - 6 8 PHE N N 127.97 . 1 - 7 8 PHE HA H 5.77 . 1 - 8 8 PHE CA C 55.75 . 1 - 9 9 THR H H 8.24 . 1 - 10 9 THR N N 110.87 . 1 - 11 9 THR HA H 5.61 . 1 - 12 9 THR CA C 60.65 . 1 - 13 11 GLY H H 8.71 . 1 - 16 12 SER H H 8.70 . 1 - 17 12 SER N N 113.37 . 1 - 18 12 SER HA H 3.70 . 1 - 19 12 SER CA C 57.95 . 1 - 20 13 ALA H H 8.36 . 1 - 22 13 ALA HA H 5.15 . 1 - 24 14 LEU H H 9.09 . 1 - 25 14 LEU N N 121.17 . 1 - 26 14 LEU HA H 4.40 . 1 - 27 14 LEU CA C 54.45 . 1 - 28 15 GLY H H 7.29 . 1 - 29 15 GLY N N 105.57 . 1 - 30 15 GLY HA2 H 4.00 . 1 - 31 15 GLY HA3 H 3.80 . 1 - 32 15 GLY CA C 44.15 . 1 - 33 16 ASN H H 8.46 . 1 - 34 16 ASN N N 116.97 . 1 - 35 16 ASN HA H 5.18 . 1 - 36 16 ASN CA C 50.55 . 1 - 37 18 GLY H H 8.62 . 1 - 38 18 GLY N N 106.27 . 1 - 39 18 GLY HA2 H 4.30 . 1 - 40 18 GLY HA3 H 3.77 . 1 - 41 18 GLY CA C 45.15 . 1 - 42 20 GLY H H 8.94 . 1 - 43 20 GLY N N 107.97 . 1 - 44 20 GLY HA2 H 4.98 . 1 - 45 20 GLY HA3 H 3.72 . 1 - 46 20 GLY CA C 45.25 . 1 - 47 21 GLY H H 9.17 . 1 - 48 21 GLY N N 107.17 . 1 - 49 21 GLY HA2 H 5.36 . 1 - 50 21 GLY HA3 H 4.22 . 1 - 51 21 GLY CA C 46.65 . 1 - 52 22 TYR H H 7.86 . 1 - 53 22 TYR N N 114.07 . 1 - 54 22 TYR HA H 5.72 . 1 - 55 22 TYR CA C 55.15 . 1 - 56 23 GLY H H 9.11 . 1 - 57 23 GLY N N 107.07 . 1 - 58 23 GLY HA2 H 5.10 . 1 - 59 23 GLY HA3 H 4.05 . 1 - 60 23 GLY CA C 45.15 . 1 - 61 24 ALA H H 9.40 . 1 - 62 24 ALA N N 125.27 . 1 - 63 24 ALA HA H 5.67 . 1 - 64 24 ALA CA C 50.95 . 1 - 65 25 ILE H H 9.10 . 1 - 66 25 ILE N N 122.07 . 1 - 67 25 ILE HA H 4.72 . 1 - 68 25 ILE CA C 60.35 . 1 - 69 26 LEU H H 9.25 . 1 - 70 26 LEU N N 130.27 . 1 - 71 26 LEU HA H 5.38 . 1 - 72 26 LEU CA C 54.65 . 1 - 73 27 ARG H H 9.99 . 1 - 74 27 ARG N N 127.57 . 1 - 75 27 ARG HA H 5.45 . 1 - 76 27 ARG CA C 55.05 . 1 - 77 28 TYR H H 8.52 . 1 - 78 28 TYR N N 124.37 . 1 - 79 28 TYR HA H 4.93 . 1 - 80 28 TYR CA C 57.05 . 1 - 81 29 ARG H H 9.43 . 1 - 82 29 ARG N N 126.67 . 1 - 83 29 ARG HA H 3.72 . 1 - 84 29 ARG CA C 57.15 . 1 - 85 30 GLY H H 8.82 . 1 - 86 30 GLY N N 105.27 . 1 - 87 30 GLY HA2 H 4.09 . 1 - 88 30 GLY HA3 H 3.56 . 1 - 89 30 GLY CA C 45.55 . 1 - 90 31 ARG H H 7.86 . 5 - 91 31 ARG N N 121.37 . 5 - 92 31 ARG HA H 4.66 . 1 - 93 31 ARG CA C 54.75 . 1 - 94 32 GLU H H 8.72 . 1 - 95 32 GLU N N 123.07 . 1 - 96 32 GLU HA H 5.45 . 1 - 97 32 GLU CA C 54.85 . 1 - 98 33 LYS H H 9.28 . 1 - 99 33 LYS N N 125.57 . 1 - 100 33 LYS HA H 4.61 . 1 - 101 33 LYS CA C 55.05 . 1 - 102 34 THR H H 8.07 . 1 - 103 34 THR N N 113.27 . 1 - 104 34 THR HA H 5.35 . 1 - 105 34 THR CA C 59.75 . 1 - 106 35 PHE H H 9.17 . 1 - 107 35 PHE N N 120.07 . 1 - 108 35 PHE HA H 4.98 . 1 - 109 35 PHE CA C 56.55 . 1 - 110 36 SER H H 8.38 . 1 - 111 36 SER N N 114.57 . 1 - 112 36 SER HA H 4.56 . 1 - 113 36 SER CA C 58.15 . 1 - 114 37 ALA H H 6.36 . 1 - 116 37 ALA HA H 4.19 . 1 - 118 38 GLY H H 8.59 . 1 - 119 38 GLY N N 106.87 . 1 - 120 38 GLY HA2 H 5.35 . 1 - 121 38 GLY HA3 H 3.48 . 1 - 122 38 GLY CA C 44.35 . 1 - 123 39 TYR H H 9.69 . 1 - 124 39 TYR N N 123.57 . 1 - 125 39 TYR HA H 5.45 . 1 - 126 39 TYR CA C 55.95 . 1 - 127 40 THR H H 8.77 . 1 - 128 40 THR N N 113.47 . 1 - 129 40 THR HA H 3.70 . 1 - 130 40 THR CA C 65.45 . 1 - 131 41 ARG H H 7.77 . 1 - 132 41 ARG N N 120.77 . 1 - 133 41 ARG HA H 3.87 . 1 - 134 41 ARG CA C 56.95 . 1 - 135 42 THR H H 9.12 . 1 - 136 42 THR N N 124.87 . 1 - 137 42 THR HA H 4.09 . 1 - 138 42 THR CA C 60.25 . 1 - 139 44 ASN H H 9.40 . 1 - 140 44 ASN N N 121.97 . 1 - 141 44 ASN HA H 3.80 . 1 - 142 44 ASN CA C 57.75 . 1 - 143 45 ASN H H 8.53 . 1 - 144 45 ASN N N 116.57 . 1 - 145 45 ASN CA C 55.85 . 1 - 146 46 ARG H H 7.36 . 1 - 147 46 ARG N N 117.07 . 1 - 148 46 ARG CA C 60.95 . 1 - 149 47 MET H H 7.64 . 1 - 150 47 MET N N 118.47 . 1 - 151 47 MET HA H 4.40 . 1 - 152 47 MET CA C 57.45 . 1 - 153 48 GLU H H 8.45 . 1 - 154 48 GLU N N 120.57 . 1 - 155 48 GLU HA H 3.78 . 1 - 156 48 GLU CA C 59.95 . 1 - 157 49 LEU H H 7.21 . 5 - 158 49 LEU N N 116.97 . 5 - 159 49 LEU HA H 3.93 . 1 - 160 49 LEU CA C 57.35 . 1 - 161 50 MET H H 8.66 . 5 - 162 50 MET N N 119.37 . 5 - 163 50 MET CA C 57.55 . 1 - 164 51 ALA H H 7.78 . 1 - 165 51 ALA N N 117.67 . 1 - 166 51 ALA HA H 3.35 . 1 - 167 51 ALA CA C 55.45 . 1 - 168 52 ALA H H 6.46 . 1 - 169 52 ALA N N 114.47 . 1 - 170 52 ALA HA H 3.98 . 1 - 171 52 ALA CA C 54.95 . 1 - 172 53 ILE H H 7.86 . 5 - 173 53 ILE N N 116.87 . 5 - 174 53 ILE HA H 3.10 . 1 - 175 53 ILE CA C 66.25 . 1 - 176 54 VAL H H 8.25 . 1 - 177 54 VAL N N 117.27 . 1 - 178 54 VAL HA H 3.20 . 1 - 179 54 VAL CA C 66.15 . 1 - 180 55 ALA H H 6.86 . 1 - 181 55 ALA N N 119.77 . 1 - 182 55 ALA HA H 3.30 . 1 - 183 55 ALA CA C 54.65 . 1 - 184 56 LEU H H 7.45 . 1 - 185 56 LEU N N 113.27 . 1 - 186 56 LEU HA H 3.70 . 1 - 187 56 LEU CA C 57.25 . 1 - 188 57 GLU H H 8.71 . 1 - 190 57 GLU HA H 3.87 . 1 - 192 58 ALA H H 7.07 . 1 - 193 58 ALA N N 120.07 . 1 - 194 58 ALA HA H 4.03 . 1 - 195 58 ALA CA C 53.05 . 1 - 196 59 LEU H H 7.06 . 1 - 197 59 LEU N N 119.27 . 1 - 198 59 LEU HA H 4.19 . 1 - 199 59 LEU CA C 54.55 . 1 - 200 60 LYS H H 8.55 . 1 - 201 60 LYS N N 122.57 . 1 - 202 60 LYS HA H 4.25 . 1 - 203 60 LYS CA C 56.15 . 1 - 204 61 GLU H H 7.57 . 1 - 205 61 GLU N N 117.47 . 1 - 206 61 GLU HA H 4.40 . 1 - 207 61 GLU CA C 54.45 . 1 - 208 62 HIS H H 8.24 . 1 - 209 62 HIS N N 119.07 . 1 - 210 62 HIS HA H 4.55 . 1 - 211 62 HIS CA C 56.65 . 1 - 212 64 GLU H H 8.27 . 1 - 213 64 GLU N N 121.87 . 1 - 214 64 GLU HA H 4.87 . 1 - 215 64 GLU CA C 55.65 . 1 - 216 65 VAL H H 8.62 . 1 - 217 65 VAL N N 124.67 . 1 - 218 65 VAL HA H 4.72 . 1 - 219 65 VAL CA C 59.95 . 1 - 220 66 ILE H H 8.46 . 1 - 221 66 ILE N N 127.97 . 1 - 222 66 ILE HA H 4.72 . 1 - 223 66 ILE CA C 60.05 . 1 - 224 67 LEU H H 8.54 . 1 - 225 67 LEU N N 134.77 . 1 - 226 67 LEU HA H 4.56 . 1 - 227 67 LEU CA C 54.95 . 1 - 228 68 SER H H 8.75 . 1 - 229 68 SER N N 121.37 . 1 - 230 68 SER HA H 5.72 . 1 - 231 68 SER CA C 55.95 . 1 - 232 69 THR H H 8.68 . 1 - 233 69 THR N N 119.97 . 1 - 234 69 THR CA C 60.55 . 1 - 235 70 ASP H H 8.80 . 1 - 236 70 ASP N N 127.97 . 1 - 237 70 ASP CA C 52.95 . 1 - 238 71 SER H H 8.29 . 5 - 239 71 SER N N 116.07 . 5 - 240 71 SER CA C 58.95 . 1 - 241 72 GLN H H 9.37 . 1 - 242 72 GLN N N 133.47 . 1 - 243 72 GLN HA H 3.98 . 1 - 244 72 GLN CA C 58.15 . 1 - 245 73 TYR H H 8.69 . 1 - 246 73 TYR N N 124.17 . 1 - 247 73 TYR CA C 61.35 . 1 - 248 74 VAL H H 8.09 . 1 - 249 74 VAL N N 117.87 . 1 - 250 74 VAL HA H 3.75 . 1 - 251 74 VAL CA C 66.75 . 1 - 252 75 ARG H H 6.97 . 1 - 253 75 ARG N N 118.27 . 1 - 254 75 ARG HA H 2.35 . 1 - 255 75 ARG CA C 59.15 . 1 - 256 76 GLN H H 8.17 . 5 - 257 76 GLN N N 120.97 . 5 - 258 76 GLN HA H 3.10 . 1 - 259 76 GLN CA C 59.05 . 1 - 260 77 GLY H H 7.78 . 5 - 261 77 GLY N N 107.67 . 5 - 262 77 GLY HA2 H 3.77 . 1 - 263 77 GLY HA3 H 3.10 . 1 - 264 77 GLY CA C 48.15 . 1 - 265 78 ILE H H 8.35 . 1 - 266 78 ILE N N 120.47 . 1 - 267 78 ILE HA H 3.66 . 1 - 268 78 ILE CA C 61.15 . 1 - 269 79 THR H H 7.78 . 5 - 270 79 THR N N 107.67 . 5 - 271 79 THR HA H 4.09 . 1 - 272 79 THR CA C 64.05 . 1 - 273 80 GLN H H 7.51 . 5 - 274 80 GLN N N 117.87 . 5 - 275 80 GLN HA H 4.45 . 1 - 276 80 GLN CA C 57.05 . 1 - 277 81 TRP H H 7.10 . 1 - 278 81 TRP N N 118.77 . 1 - 279 81 TRP HA H 4.19 . 1 - 280 81 TRP CA C 57.75 . 1 - 281 82 ILE H H 8.46 . 1 - 282 82 ILE N N 118.47 . 1 - 283 82 ILE HA H 3.45 . 1 - 284 82 ILE CA C 66.35 . 1 - 285 83 HIS H H 7.94 . 1 - 286 83 HIS N N 118.87 . 1 - 287 83 HIS HA H 4.09 . 1 - 288 83 HIS CA C 59.05 . 1 - 289 84 ASN H H 7.41 . 1 - 290 84 ASN N N 118.27 . 1 - 291 84 ASN HA H 4.35 . 1 - 292 84 ASN CA C 55.45 . 1 - 293 85 TRP H H 8.17 . 5 - 294 85 TRP N N 120.97 . 5 - 295 85 TRP HA H 4.35 . 1 - 296 85 TRP CA C 57.75 . 1 - 297 86 LYS H H 8.09 . 1 - 298 86 LYS N N 119.67 . 1 - 299 86 LYS CA C 60.15 . 1 - 300 87 LYS H H 7.32 . 1 - 301 87 LYS N N 119.47 . 1 - 302 87 LYS HA H 4.03 . 1 - 303 87 LYS CA C 58.45 . 1 - 304 88 ARG H H 7.21 . 5 - 305 88 ARG N N 116.97 . 5 - 306 88 ARG HA H 4.45 . 1 - 307 88 ARG CA C 55.15 . 1 - 308 89 GLY H H 7.75 . 1 - 309 89 GLY N N 109.27 . 1 - 310 89 GLY HA2 H 3.90 . 1 - 311 89 GLY HA3 H 3.90 . 1 - 312 89 GLY CA C 47.45 . 1 - 313 90 TRP H H 8.51 . 1 - 314 90 TRP N N 113.37 . 1 - 315 90 TRP HA H 3.40 . 1 - 316 90 TRP CA C 58.35 . 1 - 317 91 LYS H H 6.78 . 1 - 319 91 LYS HA H 4.98 . 1 - 321 92 THR H H 8.87 . 1 - 322 92 THR N N 110.17 . 1 - 323 92 THR HA H 4.35 . 1 - 324 92 THR CA C 60.95 . 1 - 325 93 ALA H H 9.08 . 1 - 326 93 ALA N N 124.27 . 1 - 327 93 ALA HA H 4.03 . 1 - 328 93 ALA CA C 55.05 . 1 - 329 94 ASP H H 7.97 . 1 - 330 94 ASP N N 114.57 . 1 - 331 94 ASP HA H 4.61 . 1 - 332 94 ASP CA C 53.15 . 1 - 333 95 LYS H H 8.03 . 1 - 334 95 LYS N N 122.97 . 1 - 335 95 LYS HA H 3.61 . 1 - 336 95 LYS CA C 57.95 . 1 - 337 96 LYS H H 7.59 . 1 - 338 96 LYS N N 120.47 . 1 - 339 96 LYS HA H 4.66 . 1 - 340 96 LYS CA C 53.65 . 1 - 341 98 VAL H H 7.57 . 1 - 342 98 VAL N N 121.27 . 1 - 343 98 VAL HA H 3.35 . 1 - 344 98 VAL CA C 61.85 . 1 - 345 99 LYS H H 8.27 . 1 - 346 99 LYS N N 128.47 . 1 - 347 99 LYS HA H 4.03 . 1 - 348 99 LYS CA C 57.45 . 1 - 349 100 ASN H H 9.44 . 1 - 350 100 ASN N N 116.57 . 1 - 351 100 ASN HA H 4.25 . 1 - 352 100 ASN CA C 55.05 . 1 - 353 101 VAL H H 7.61 . 1 - 354 101 VAL N N 119.57 . 1 - 355 101 VAL HA H 3.56 . 1 - 356 101 VAL CA C 65.65 . 1 - 357 102 ASP H H 8.56 . 1 - 358 102 ASP N N 120.07 . 1 - 359 102 ASP HA H 4.03 . 1 - 360 102 ASP CA C 56.25 . 1 - 361 103 LEU H H 7.24 . 1 - 362 103 LEU N N 119.07 . 1 - 363 103 LEU HA H 4.14 . 1 - 364 103 LEU CA C 56.05 . 1 - 365 104 TRP H H 8.49 . 1 - 366 104 TRP N N 121.57 . 1 - 367 104 TRP HA H 4.51 . 1 - 368 104 TRP CA C 61.55 . 1 - 369 105 GLN H H 8.39 . 1 - 370 105 GLN N N 116.37 . 1 - 371 105 GLN HA H 3.61 . 1 - 372 105 GLN CA C 59.45 . 1 - 373 106 ARG H H 7.00 . 1 - 374 106 ARG N N 121.57 . 1 - 375 106 ARG HA H 4.14 . 1 - 376 106 ARG CA C 59.45 . 1 - 377 107 LEU H H 8.71 . 1 - 378 107 LEU N N 122.17 . 1 - 379 107 LEU HA H 4.09 . 1 - 380 107 LEU CA C 58.45 . 1 - 381 108 ASP H H 8.74 . 1 - 382 108 ASP N N 118.97 . 1 - 383 108 ASP HA H 4.51 . 1 - 384 108 ASP CA C 58.45 . 1 - 385 109 ALA H H 7.87 . 1 - 386 109 ALA N N 119.67 . 1 - 387 109 ALA HA H 4.14 . 1 - 388 109 ALA CA C 55.05 . 1 - 389 110 ALA H H 7.65 . 1 - 390 110 ALA N N 121.67 . 1 - 391 110 ALA HA H 4.30 . 1 - 392 110 ALA CA C 54.85 . 1 - 393 111 LEU H H 8.65 . 5 - 394 111 LEU N N 118.07 . 5 - 395 111 LEU HA H 4.09 . 1 - 396 111 LEU CA C 57.75 . 1 - 397 112 GLY H H 7.52 . 1 - 398 112 GLY N N 102.27 . 1 - 399 112 GLY HA2 H 4.09 . 1 - 400 112 GLY HA3 H 3.91 . 1 - 401 112 GLY CA C 46.45 . 1 - 402 113 GLN H H 7.51 . 5 - 403 113 GLN N N 117.87 . 5 - 404 113 GLN CA C 55.55 . 1 - 405 114 HIS H H 7.43 . 5 - 406 114 HIS N N 117.47 . 5 - 407 114 HIS HA H 5.03 . 5 - 408 114 HIS CA C 55.75 . 1 - 409 115 GLN H H 8.60 . 1 - 410 115 GLN N N 122.17 . 1 - 411 115 GLN HA H 4.66 . 1 - 412 115 GLN CA C 54.95 . 1 - 413 116 ILE H H 8.52 . 1 - 414 116 ILE N N 126.67 . 1 - 415 116 ILE HA H 4.45 . 1 - 416 116 ILE CA C 60.15 . 1 - 417 117 LYS H H 8.68 . 1 - 418 117 LYS N N 130.27 . 1 - 419 117 LYS HA H 4.45 . 1 - 420 117 LYS CA C 54.85 . 1 - 421 118 TRP H H 8.26 . 1 - 422 118 TRP N N 26.57 . 1 - 423 118 TRP HA H 4.45 . 1 - 424 118 TRP CA C 56.05 . 1 - 425 119 GLU H H 8.91 . 1 - 426 119 GLU N N 127.47 . 1 - 427 119 GLU HA H 4.30 . 1 - 428 119 GLU CA C 54.55 . 1 - 429 120 TRP H H 8.00 . 1 - 430 120 TRP N N 126.87 . 1 - 431 120 TRP HA H 5.70 . 1 - 432 120 TRP CA C 53.65 . 1 - 433 121 VAL H H 7.99 . 5 - 434 121 VAL N N 123.47 . 5 - 435 121 VAL HA H 4.30 . 1 - 436 121 VAL CA C 61.35 . 1 - 437 122 LYS H H 8.41 . 1 - 439 122 LYS HA H 4.48 . 1 - 441 123 GLY H H 8.53 . 1 - 442 123 GLY N N 112.07 . 1 - 443 123 GLY HA2 H 3.90 . 1 - 444 123 GLY HA3 H 3.90 . 1 - 445 123 GLY CA C 45.95 . 1 - 446 124 HIS H H 8.65 . 5 - 447 124 HIS N N 117.37 . 5 - 448 124 HIS CA C 56.15 . 1 - 449 125 ALA H H 8.07 . 5 - 451 125 ALA HA H 4.45 . 1 - 453 126 GLY H H 8.53 . 1 - 455 126 GLY HA2 H 3.82 . 1 - 456 126 GLY HA3 H 3.70 . 1 - 458 127 HIS H H 8.66 . 5 - 461 129 GLU H H 9.38 . 1 - 462 129 GLU N N 117.77 . 1 - 463 129 GLU HA H 3.60 . 1 - 464 129 GLU CA C 60.55 . 1 - 465 130 ASN H H 7.49 . 1 - 466 130 ASN N N 116.47 . 1 - 467 130 ASN HA H 4.40 . 1 - 468 130 ASN CA C 58.45 . 1 - 469 134 ASP H H 7.69 . 1 - 470 134 ASP N N 118.47 . 1 - 471 134 ASP CA C 57.05 . 1 - 472 135 GLU H H 8.05 . 1 - 473 135 GLU N N 119.67 . 1 - 474 135 GLU HA H 3.82 . 1 - 475 135 GLU CA C 59.75 . 1 - 476 136 LEU H H 8.23 . 1 - 477 136 LEU N N 120.57 . 1 - 478 136 LEU HA H 3.98 . 1 - 479 136 LEU CA C 57.85 . 1 - 480 137 ALA H H 7.99 . 5 - 481 137 ALA N N 123.47 . 5 - 482 137 ALA HA H 3.61 . 1 - 483 137 ALA CA C 55.75 . 1 - 484 138 ARG H H 8.25 . 5 - 486 138 ARG HA H 3.72 . 1 - 488 139 ALA H H 7.94 . 1 - 489 139 ALA N N 121.07 . 1 - 490 139 ALA HA H 4.03 . 1 - 491 139 ALA CA C 54.75 . 1 - 492 140 ALA H H 7.83 . 1 - 493 140 ALA N N 122.47 . 1 - 494 140 ALA HA H 3.93 . 1 - 495 140 ALA CA C 54.85 . 1 - 496 141 ALA H H 7.67 . 1 - 497 141 ALA N N 119.37 . 1 - 498 141 ALA HA H 3.72 . 1 - 499 141 ALA CA C 54.55 . 1 - 500 142 MET H H 7.00 . 1 - 501 142 MET N N 111.07 . 1 - 502 142 MET HA H 4.29 . 1 - 503 142 MET CA C 55.65 . 1 - 504 143 ASN H H 7.43 . 5 - 505 143 ASN N N 117.47 . 5 - 506 143 ASN HA H 5.01 . 5 - 507 143 ASN CA C 51.45 . 1 - 508 145 THR H H 7.50 . 1 - 509 145 THR N N 109.37 . 1 - 510 145 THR HA H 4.51 . 1 - 511 145 THR CA C 61.45 . 1 - 512 146 LEU H H 8.07 . 5 - 513 146 LEU N N 123.97 . 5 - 514 146 LEU HA H 4.72 . 1 - 515 146 LEU CA C 54.05 . 1 - 516 147 GLU H H 8.33 . 1 - 517 147 GLU N N 118.47 . 1 - 518 147 GLU HA H 4.80 . 1 - 519 147 GLU CA C 54.55 . 1 - 520 148 ASP H H 10.00 . 1 - 521 148 ASP N N 126.27 . 1 - 522 148 ASP HA H 4.82 . 1 - 523 148 ASP CA C 52.15 . 1 - 524 149 THR H H 7.83 . 5 - 525 149 THR N N 116.97 . 5 - 526 149 THR HA H 4.09 . 1 - 527 149 THR CA C 64.45 . 1 - 528 150 GLY H H 8.00 . 1 - 530 150 GLY HA2 H 4.14 . 1 - 531 150 GLY HA3 H 3.72 . 1 - 533 151 TYR H H 7.21 . 1 - 535 151 TYR HA H 4.19 . 1 - 537 152 GLN H H 7.55 . 1 - 539 152 GLN HA H 4.14 . 1 - 541 153 VAL H H 7.86 . 5 - 543 153 VAL HA H 3.82 . 1 - 545 154 GLU H H 8.24 . 1 - 547 154 GLU HA H 4.30 . 1 - 549 155 VAL H H 7.71 . 1 - 551 155 VAL HA H 4.03 . 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr4105.str.corr b/train_model/shifts/bmr4105.str.corr deleted file mode 100644 index 3081c14..0000000 --- a/train_model/shifts/bmr4105.str.corr +++ /dev/null @@ -1,1483 +0,0 @@ -data_4105 - -#Corrected using PDB structure: 2H61H -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 69 C HA 5.70 4.80 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -# 43 H H 9.88 7.76 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.04 -0.33 0.03 N/A -0.86 -0.01 -# -#bmr4105.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr4105.str file): -#HA CA CB CO N HN -#N/A -0.15 -0.15 N/A -0.86 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 +/-0.15 +/-0.18 N/A +/-0.31 +/-0.07 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.894 0.972 0.994 N/A 0.814 0.685 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.132 0.678 0.812 N/A 1.381 0.307 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -1H, 13C, and 15N Resonance Assignments for Reduced -Calcium-Bound S100B from Rat -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Drohat Alexander C. . - 2 Baldisseri Donna M. . - 3 Rustandi Richard R. . - 4 Weber David J. . - - stop_ - - _BMRB_accession_number 4105 - _BMRB_flat_file_name bmr4105.str - _Entry_type new - _Submission_date 1998-02-03 - _Accession_date 1998-02-03 - _Entry_origination author - _NMR_STAR_version 2.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 533 - '13C chemical shifts' 314 - '15N chemical shifts' 88 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full -; - -Drohat, A. C., Baldisseri, D. M., Rustandi, R. R., and Weber, D. J., -"Solution Structure of Calcium-Bound S100B(Beta Beta) as Determined -by Nuclear Magnetic Resonance Spectroscopy," Biochemistry 37, -1951-1960 (1998). -; - _Citation_title -; -Solution Structure of Calcium-Bound S100B(Beta Beta) as Determined by Nuclear -Magnetic Resonance Spectroscopy -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code 98153156 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Drohat Alexander C. . - 2 Baldisseri Donna M. . - 3 Rustandi Richard R. . - 4 Weber David J. . - - stop_ - - _Journal_abbreviation Biochemistry - _Journal_volume 37 - _Journal_issue 9 - _Page_first 1951 - _Page_last 1960 - _Year 1998 - - loop_ - _Keyword - - S100B - S100beta - S100 - S-100 - 'S100 protein' - 'calcium binding protein' - EF-hand - dimer - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_S100B - _Saveframe_category molecular_system - - _Mol_system_name S100B - _Abbreviation_common S100B - - loop_ - _Mol_system_component_name - _Mol_label - - S100B_subunit_1 $S100B - S100B-subunit_2 $S100B - Ca2+_1 $Ca2+ - Ca2+_2 $Ca2+ - - stop_ - - _System_physical_state native - _System_oligomer_state dimer - _System_paramagnetic no - - loop_ - _Magnetic_equivalence_ID - _Magnetically_equivalent_system_component - - 1 S100B_subunit_1 - 2 S100B_subunit_2 - - stop_ - - _Details -; - calcium-bound -; - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1DT7 "A Chain A, Solution Structure Of The C-Terminal Negative Regulatory Domain Of P53 In A Complex With Ca2+-Bound S100b(Bb)" . - PDB 1QLK "A Chain A, Solution Structure Of Ca(2+)-Loaded Rat S100b (Betabeta) Nmr, 20 Structures" . - PDB 1B4C "A Chain A, Solution Structure Of Rat Apo-S100b Using Dipolar Couplings" . - PDB 1SYM "A Chain A, 3-D Solution Structure Of Reduced Apo-S100b From Rat, Nmr, 20 Structures" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_S100B - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common S100B - _Name_variant . - _Abbreviation_common S100B - _Molecular_mass 21000 - _Details -; - Samples of uniformly 15N-S100B and uniformly 15N,13C-S100B were used. - Also, a sample of 1:1 unlabeled-S100B:uniformly-15N,13C-labeled-S100B - was used for isotopic filtering experiments to detect intermolecular NOEs - between the two subunits (see main ref.). -; - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 92 - _Mol_residue_sequence -; -MSELEKAMVALIDVFHQYSG -REGDKHKLKKSELKELINNE -LSHFLEEIKEQEVVDKVMET -LDEDGDGECDFQEFMAFVSM -VTTACHEFFEHE -; - - loop_ - _Residue_seq_code - _Residue_author_seq_code - _Residue_label - - 1 0 MET 2 1 SER 3 2 GLU 4 3 LEU 5 4 GLU - 6 5 LYS 7 6 ALA 8 7 MET 9 8 VAL 10 9 ALA - 11 10 LEU 12 11 ILE 13 12 ASP 14 13 VAL 15 14 PHE - 16 15 HIS 17 16 GLN 18 17 TYR 19 18 SER 20 19 GLY - 21 20 ARG 22 21 GLU 23 22 GLY 24 23 ASP 25 24 LYS - 26 25 HIS 27 26 LYS 28 27 LEU 29 28 LYS 30 29 LYS - 31 30 SER 32 31 GLU 33 32 LEU 34 33 LYS 35 34 GLU - 36 35 LEU 37 36 ILE 38 37 ASN 39 38 ASN 40 39 GLU - 41 40 LEU 42 41 SER 43 42 HIS 44 43 PHE 45 44 LEU - 46 45 GLU 47 46 GLU 48 47 ILE 49 48 LYS 50 49 GLU - 51 50 GLN 52 51 GLU 53 52 VAL 54 53 VAL 55 54 ASP - 56 55 LYS 57 56 VAL 58 57 MET 59 58 GLU 60 59 THR - 61 60 LEU 62 61 ASP 63 62 GLU 64 63 ASP 65 64 GLY - 66 65 ASP 67 66 GLY 68 67 GLU 69 68 CYS 70 69 ASP - 71 70 PHE 72 71 GLN 73 72 GLU 74 73 PHE 75 74 MET - 76 75 ALA 77 76 PHE 78 77 VAL 79 78 SER 80 79 MET - 81 80 VAL 82 81 THR 83 82 THR 84 83 ALA 85 84 CYS - 86 85 HIS 87 86 GLU 88 87 PHE 89 88 PHE 90 89 GLU - 91 90 HIS 92 91 GLU - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1MQ1 "A Chain A, Ca2+-S100b-Trtk-12 Complex" 101.10 91 98 99 6e-46 - PDB 1B4C "A Chain A, Solution Structure Of RatApo-S100b Using Dipolar Couplings" 100.00 92 100 100 2e-47 - PDB 1DT7 "A Chain A, Solution Structure Of TheC-Terminal Negative Regulatory Domain Of P53 In AComplex With Ca2+-Bound S100b(Bb)" 100.00 92 100 100 2e-47 - PDB 1MWN "A Chain A, Solution Nmr Structure Of S100bBound To The High-Affinity Target Peptide Trtk-12" 100.00 92 100 100 2e-47 - PDB 1QLK "A Chain A, Solution Structure OfCa(2+)-Loaded Rat S100b (Betabeta) Nmr, 20 Structures" 100.00 92 100 100 2e-47 - PDB 1SYM "A Chain A, 3-D Solution Structure Of ReducedApo-S100b From Rat, Nmr, 20 Structures" 100.00 92 100 100 2e-47 - PDB 1UWO "A Chain A, Calcium Form Of Human S100b, Nmr,20 Structures" 100.00 92 98 99 2e-46 - DBJ BAB43945.1 "S100B [Cricetulus griseus]" 100.00 92 98 99 2e-46 - EMBL CAA25567.1 "unnamed protein product [Rattusnorvegicus]" 100.00 92 100 100 2e-47 - EMBL CAG46920.1 "S100B [Homo sapiens]" 100.00 92 98 99 2e-46 - GenBank AAA42096.1 "S100 protein" 100.00 92 100 100 2e-47 - GenBank AAA03075.1 "S100 beta protein" 100.00 92 99 100 4e-47 - GenBank AAH61178.1 "Unknown (protein for MGC:74317) [Musmusculus]" 100.00 92 99 100 4e-47 - GenBank AAA60367.1 "S100 protein beta subunit" 100.00 92 98 99 2e-46 - GenBank AAH01766.1 "S100 calcium-binding protein, beta[Homo sapiens]" 100.00 92 98 99 2e-46 - PIR A26557 "S-100 protein beta chain - rat" 100.00 92 100 100 2e-47 - PIR A48015 "S-100 protein beta chain - mouse" 100.00 92 99 100 4e-47 - PIR BCHUIB "S-100 protein beta chain [validated] -human" 100.00 92 98 99 2e-46 - PRF 2003367B "S-100 protein:SUBUNIT=beta" 100.00 92 98 99 2e-46 - REF NP_037323.1 "S100 protein, beta polypeptide; S100calcium-binding protein, beta (neural); S100calcium-binding protein beta (neural) [Rattusnorvegicus]" 100.00 92 100 100 2e-47 - REF NP_033141.1 "S100 protein, beta polypeptide,neural [Mus musculus]" 100.00 92 99 100 4e-47 - REF NP_006263.1 "S100 calcium-binding protein, beta;S100 calcium-binding protein, beta (neural); S-100calcium-binding protein, beta chain; S100 beta [Homosapiens]" 100.00 92 98 99 2e-46 - SWISS-PROT P04631 "S10B_RAT S-100 protein, beta chain" 100.00 92 100 100 2e-47 - SWISS-PROT P50114 "S10B_MOUSE S-100 protein, beta chain" 100.00 92 99 100 4e-47 - SWISS-PROT P04271 "S10B_HUMAN S-100 protein, beta chain" 100.00 92 98 99 2e-46 - - stop_ - -save_ - - - ############# - # Ligands # - ############# - -save_Ca2+ - _Saveframe_category ligand - - _Mol_type ligand - _Name_common calcium - _Abbreviation_common Ca - _Mol_empirical_formula Ca - _Mol_charge +2 - _Mol_paramagnetic no - _Mol_aromatic no - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $S100B rat 10116 Eukaryota Metazoa Rattus norvegicus - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_type - _Vector_name - - $S100B 'recombinant technology' 'E. coli' Escherichia coli 'HMS174(DE3)' plasmid pET11b - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Concentration_min_value - _Concentration_max_value - _Isotopic_labeling - - $S100B 1.5 mM . . [U-15N] - calcium_chloride 6.1 mM . . . - EDTA 0.1 mM . . . - sodium_azide 0.34 mM . . . - dithiothreitol 5 mM . . . - d11-Tris-HCl . mM 6 10 . - sodium_chloride . mM 17 20 . - D2O . % 5 100 . - - stop_ - -save_ - - -save_sample_two - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Concentration_min_value - _Concentration_max_value - _Isotopic_labeling - - $S100B 1.5 mM . . [U-13C;U-15N] - calcium_chloride 6.1 mM . . . - EDTA 0.1 mM . . . - sodium_azide 0.34 mM . . . - dithiothreitol 5 mM . . . - d11-Tris-HCl . mM 6 10 . - sodium_chloride . mM 17 20 . - D2O . % 5 100 . - - stop_ - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_one - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_units - - pH 6.5 na - temperature 310 K - 'ionic strength' 25.0 mM - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_one - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _Indirect_shift_ratio - - . . . . . . . . . - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_assignment_one - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_one - $sample_two - - stop_ - - _Sample_conditions_label $sample_conditions_one - _Chem_shift_reference_set_label $chemical_shift_reference_one - _Mol_system_component_name S100B_subunit_1 - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 2 SER H H 9.87 0.03 1 - 2 2 SER N N 121.34 0.1 1 - 3 2 SER HA H 4.71 0.03 1 - 4 2 SER CA C 57.45 0.4 1 - 5 2 SER HB2 H 4.23 0.03 2 - 6 2 SER HB3 H 4.96 0.03 2 - 7 3 GLU H H 9.23 0.03 1 - 8 3 GLU N N 119.64 0.1 1 - 9 3 GLU HA H 4.11 0.03 1 - 10 3 GLU CA C 59.65 0.4 1 - 11 3 GLU HB2 H 2.16 0.03 1 - 12 3 GLU HB3 H 2.16 0.03 1 - 13 3 GLU CB C 29.05 0.4 1 - 14 3 GLU HG2 H 2.50 0.03 1 - 15 3 GLU HG3 H 2.50 0.03 1 - 16 3 GLU CG C 36.35 0.4 1 - 17 4 LEU H H 8.68 0.03 1 - 18 4 LEU N N 119.64 0.1 1 - 19 4 LEU HA H 4.17 0.03 1 - 20 4 LEU CA C 58.05 0.4 1 - 21 4 LEU HB2 H 1.80 0.03 2 - 22 4 LEU HB3 H 2.08 0.03 2 - 23 4 LEU CB C 42.45 0.4 1 - 24 4 LEU HG H 1.79 0.03 1 - 25 4 LEU CG C 26.95 0.4 1 - 26 4 LEU HD1 H 1.12 0.03 2 - 27 4 LEU CD1 C 24.35 0.4 2 - 28 4 LEU HD2 H 0.97 0.03 2 - 29 4 LEU CD2 C 26.65 0.4 2 - 30 5 GLU H H 8.19 0.03 1 - 31 5 GLU N N 119.34 0.1 1 - 32 5 GLU HA H 3.93 0.03 1 - 33 5 GLU CA C 59.65 0.4 1 - 34 5 GLU HB2 H 2.32 0.03 1 - 35 5 GLU HB3 H 2.32 0.03 1 - 36 5 GLU CB C 29.65 0.4 1 - 37 5 GLU HG2 H 2.85 0.03 1 - 38 5 GLU HG3 H 2.85 0.03 1 - 39 5 GLU CG C 37.85 0.4 1 - 40 6 LYS H H 8.70 0.03 1 - 41 6 LYS N N 116.64 0.1 1 - 42 6 LYS HA H 3.91 0.03 1 - 43 6 LYS CA C 59.95 0.4 1 - 44 6 LYS HB2 H 1.90 0.03 1 - 45 6 LYS HB3 H 1.90 0.03 1 - 46 6 LYS CB C 32.75 0.4 1 - 47 6 LYS HG2 H 1.42 0.03 2 - 48 6 LYS HG3 H 1.68 0.03 2 - 49 6 LYS CG C 26.25 0.4 1 - 50 6 LYS HD2 H 1.68 0.03 1 - 51 6 LYS HD3 H 1.68 0.03 1 - 52 6 LYS CD C 29.65 0.4 1 - 53 6 LYS HE2 H 2.92 0.03 1 - 54 6 LYS HE3 H 2.92 0.03 1 - 55 6 LYS CE C 41.65 0.4 1 - 56 7 ALA H H 7.95 0.03 1 - 57 7 ALA N N 123.34 0.1 1 - 58 7 ALA HA H 4.25 0.03 1 - 59 7 ALA CA C 55.25 0.4 1 - 60 7 ALA HB H 1.73 0.03 1 - 61 7 ALA CB C 18.05 0.4 1 - 62 8 MET H H 8.02 0.03 1 - 63 8 MET N N 116.64 0.1 1 - 64 8 MET HA H 3.91 0.03 1 - 65 8 MET CA C 60.55 0.4 1 - 66 8 MET HB2 H 2.11 0.03 2 - 67 8 MET HB3 H 2.46 0.03 2 - 68 8 MET CB C 33.05 0.4 1 - 69 8 MET HG2 H 2.44 0.03 2 - 70 8 MET HG3 H 2.77 0.03 2 - 71 8 MET CG C 31.85 0.4 1 - 72 8 MET HE H 1.73 0.03 1 - 73 8 MET CE C 16.85 0.4 1 - 74 9 VAL H H 8.06 0.03 1 - 75 9 VAL N N 116.74 0.1 1 - 76 9 VAL HA H 3.54 0.03 1 - 77 9 VAL CA C 66.85 0.4 1 - 78 9 VAL HB H 2.15 0.03 1 - 79 9 VAL CB C 31.55 0.4 1 - 80 9 VAL HG1 H 0.96 0.03 1 - 81 9 VAL CG1 C 21.35 0.4 1 - 82 9 VAL HG2 H 1.09 0.03 1 - 83 9 VAL CG2 C 23.25 0.4 1 - 84 10 ALA H H 8.07 0.03 1 - 85 10 ALA N N 122.54 0.1 1 - 86 10 ALA HA H 4.33 0.03 1 - 87 10 ALA CA C 55.55 0.4 1 - 88 10 ALA HB H 1.61 0.03 1 - 89 10 ALA CB C 18.35 0.4 1 - 90 11 LEU H H 7.99 0.03 1 - 91 11 LEU N N 116.84 0.1 1 - 92 11 LEU HA H 4.08 0.03 1 - 93 11 LEU CA C 58.75 0.4 1 - 94 11 LEU HB2 H 1.60 0.03 2 - 95 11 LEU HB3 H 2.54 0.03 2 - 96 11 LEU CB C 42.15 0.4 1 - 97 11 LEU HG H 2.32 0.03 1 - 98 11 LEU CG C 26.25 0.4 1 - 99 11 LEU HD1 H 0.88 0.03 2 - 100 11 LEU CD1 C 25.85 0.4 2 - 101 11 LEU HD2 H 0.88 0.03 2 - 102 11 LEU CD2 C 24.35 0.4 2 - 103 12 ILE H H 7.44 0.03 1 - 104 12 ILE N N 117.54 0.1 1 - 105 12 ILE HA H 3.63 0.03 1 - 106 12 ILE CA C 65.55 0.4 1 - 107 12 ILE HB H 1.96 0.03 1 - 108 12 ILE CB C 38.75 0.4 1 - 109 12 ILE HG12 H 0.52 0.03 2 - 110 12 ILE HG13 H 1.83 0.03 2 - 111 12 ILE CG1 C 29.25 0.4 1 - 112 12 ILE HG2 H 0.73 0.03 1 - 113 12 ILE CG2 C 17.65 0.4 1 - 114 12 ILE HD1 H 0.64 0.03 1 - 115 12 ILE CD1 C 13.45 0.4 1 - 116 13 ASP H H 8.82 0.03 1 - 117 13 ASP N N 121.04 0.1 1 - 118 13 ASP HA H 4.52 0.03 1 - 119 13 ASP CA C 57.75 0.3 1 - 120 13 ASP HB2 H 2.79 0.03 2 - 121 13 ASP HB3 H 2.90 0.03 2 - 122 13 ASP CB C 40.85 0.4 1 - 123 14 VAL H H 8.98 0.03 1 - 124 14 VAL N N 120.34 0.1 1 - 125 14 VAL HA H 3.95 0.03 1 - 126 14 VAL CA C 66.55 0.4 1 - 127 14 VAL HB H 2.32 0.03 1 - 128 14 VAL CB C 31.25 0.4 1 - 129 14 VAL HG1 H 1.27 0.03 1 - 130 14 VAL CG1 C 21.75 0.4 1 - 131 14 VAL HG2 H 1.27 0.03 1 - 132 14 VAL CG2 C 23.25 0.4 1 - 133 15 PHE H H 7.85 0.03 1 - 134 15 PHE N N 119.24 0.1 1 - 135 15 PHE HA H 3.51 0.01 1 - 136 15 PHE CA C 63.05 0.4 1 - 137 15 PHE HB2 H 2.76 0.03 2 - 138 15 PHE HB3 H 3.14 0.03 2 - 139 15 PHE CB C 39.05 0.4 1 - 140 15 PHE HD1 H 6.05 0.03 1 - 141 15 PHE HD2 H 6.05 0.03 1 - 142 15 PHE CD1 C 130.75 0.4 1 - 143 15 PHE CD2 C 130.75 0.4 1 - 144 15 PHE HE1 H 6.97 0.03 1 - 145 15 PHE HE2 H 6.97 0.03 1 - 146 15 PHE CE1 C 130.75 0.4 1 - 147 15 PHE CE2 C 130.75 0.4 1 - 148 15 PHE HZ H 7.37 0.03 1 - 149 15 PHE CZ C 128.85 0.4 1 - 150 16 HIS H H 8.19 0.03 1 - 151 16 HIS N N 115.94 0.1 1 - 152 16 HIS HA H 4.88 0.03 1 - 153 16 HIS CA C 58.35 0.4 1 - 154 16 HIS HB2 H 3.24 0.03 1 - 155 16 HIS HB3 H 3.24 0.03 1 - 156 16 HIS CB C 28.75 0.4 1 - 157 17 GLN H H 8.35 0.03 1 - 158 17 GLN N N 121.64 0.1 1 - 159 17 GLN HA H 3.93 0.03 1 - 160 17 GLN CA C 58.75 0.4 1 - 161 17 GLN HB2 H 2.09 0.03 2 - 162 17 GLN HB3 H 2.33 0.03 2 - 163 17 GLN CB C 28.05 0.4 1 - 164 17 GLN HG2 H 2.09 0.03 2 - 165 17 GLN HG3 H 2.36 0.03 2 - 166 17 GLN CG C 33.35 0.4 1 - 167 18 TYR H H 7.24 0.03 1 - 168 18 TYR N N 115.14 0.1 1 - 169 18 TYR HA H 4.07 0.03 1 - 170 18 TYR CA C 60.85 0.4 1 - 171 18 TYR HB2 H 2.46 0.03 2 - 172 18 TYR HB3 H 2.65 0.03 2 - 173 18 TYR CB C 40.25 0.4 1 - 174 18 TYR HD1 H 7.35 0.03 1 - 175 18 TYR HD2 H 7.35 0.03 1 - 176 18 TYR CD1 C 130.85 0.4 1 - 177 18 TYR CD2 C 130.85 0.4 1 - 178 18 TYR HE1 H 6.71 0.03 1 - 179 18 TYR HE2 H 6.71 0.03 1 - 180 18 TYR CE1 C 117.65 0.4 1 - 181 18 TYR CE2 C 117.65 0.4 1 - 182 19 SER H H 9.01 0.03 1 - 183 19 SER N N 114.94 0.1 1 - 184 19 SER HA H 3.62 0.03 1 - 185 19 SER CA C 61.55 0.4 1 - 186 19 SER HB2 H 2.27 0.03 2 - 187 19 SER HB3 H 3.10 0.03 2 - 189 20 GLY H H 7.64 0.03 1 - 190 20 GLY N N 109.74 0.1 1 - 191 20 GLY HA2 H 3.87 0.03 2 - 192 20 GLY HA3 H 4.04 0.03 2 - 193 20 GLY CA C 45.55 0.4 1 - 194 21 ARG H H 7.10 0.03 1 - 195 21 ARG N N 120.64 0.1 1 - 196 21 ARG HA H 3.95 0.03 1 - 197 21 ARG CA C 59.65 0.4 1 - 198 21 ARG HB2 H 1.98 0.03 2 - 199 21 ARG HB3 H 2.14 0.03 2 - 200 21 ARG CB C 30.85 0.4 1 - 201 21 ARG HG2 H 1.64 0.03 2 - 202 21 ARG HG3 H 1.83 0.03 2 - 203 21 ARG CG C 27.95 0.4 1 - 204 21 ARG HD2 H 3.27 0.03 1 - 205 21 ARG HD3 H 3.27 0.03 1 - 206 21 ARG CD C 43.85 0.4 1 - 207 22 GLU H H 9.40 0.03 1 - 209 22 GLU HA H 4.63 0.03 1 - 211 22 GLU HB2 H 2.02 0.03 2 - 212 22 GLU HB3 H 2.16 0.03 2 - 214 22 GLU HG2 H 2.03 0.03 2 - 215 22 GLU HG3 H 2.18 0.03 2 - 216 22 GLU CG C 36.25 0.4 1 - 217 25 LYS HA H 4.37 0.03 1 - 218 25 LYS CA C 57.75 0.4 1 - 219 25 LYS HB2 H 1.57 0.03 2 - 220 25 LYS HB3 H 1.76 0.03 2 - 221 25 LYS CB C 31.55 0.4 1 - 222 25 LYS HG2 H 1.33 0.03 1 - 223 25 LYS HG3 H 1.33 0.03 1 - 224 25 LYS CG C 24.95 0.4 1 - 225 25 LYS HD2 H 1.64 0.03 1 - 226 25 LYS HD3 H 1.64 0.03 1 - 227 25 LYS CD C 28.75 0.4 1 - 228 25 LYS HE2 H 2.98 0.03 1 - 229 25 LYS HE3 H 2.98 0.03 1 - 230 26 HIS H H 9.48 0.03 1 - 231 26 HIS N N 118.04 0.1 1 - 232 26 HIS HA H 4.90 0.03 1 - 233 26 HIS CA C 55.25 0.4 1 - 234 26 HIS HB2 H 3.29 0.03 1 - 235 26 HIS HB3 H 3.67 0.03 1 - 236 26 HIS CB C 30.55 0.4 1 - 237 27 LYS H H 7.07 0.03 1 - 238 27 LYS N N 114.44 0.1 1 - 239 27 LYS HA H 5.10 0.03 1 - 240 27 LYS CA C 55.25 0.4 1 - 241 27 LYS HB2 H 1.62 0.03 2 - 242 27 LYS HB3 H 1.70 0.03 2 - 243 27 LYS CB C 39.05 0.4 1 - 244 27 LYS HG2 H 1.21 0.03 2 - 245 27 LYS HG3 H 1.35 0.03 2 - 246 27 LYS CG C 25.85 0.4 1 - 247 27 LYS HD2 H 1.44 0.03 1 - 248 27 LYS HD3 H 1.44 0.03 1 - 249 27 LYS CD C 29.65 0.4 1 - 250 27 LYS HE2 H 2.98 0.03 1 - 251 27 LYS HE3 H 2.98 0.03 1 - 252 27 LYS CE C 42.35 0.4 1 - 253 28 LEU H H 9.53 0.03 1 - 254 28 LEU N N 125.44 0.1 1 - 255 28 LEU HA H 5.08 0.03 1 - 256 28 LEU CA C 52.45 0.4 1 - 257 28 LEU HB2 H 1.20 0.03 2 - 258 28 LEU HB3 H 2.00 0.03 2 - 259 28 LEU CB C 43.75 0.4 1 - 260 28 LEU HG H 1.23 0.03 1 - 261 28 LEU CG C 25.45 0.4 1 - 262 28 LEU HD1 H 0.28 0.03 2 - 263 28 LEU CD1 C 24.75 0.4 2 - 264 28 LEU HD2 H 0.74 0.03 2 - 265 28 LEU CD2 C 27.85 0.4 2 - 266 29 LYS H H 9.72 0.03 1 - 267 29 LYS N N 123.94 0.1 1 - 268 29 LYS HA H 4.64 0.03 1 - 269 29 LYS CA C 54.95 0.4 1 - 270 29 LYS HB2 H 1.95 0.03 1 - 271 29 LYS HB3 H 1.95 0.03 1 - 272 29 LYS CB C 33.05 0.4 1 - 273 29 LYS HG2 H 1.58 0.03 1 - 274 29 LYS HG3 H 1.58 0.03 1 - 275 29 LYS CG C 23.95 0.4 1 - 276 29 LYS HD2 H 1.60 0.03 1 - 277 29 LYS HD3 H 1.60 0.03 1 - 278 29 LYS CD C 29.45 0.4 1 - 279 29 LYS HE2 H 2.91 0.03 2 - 280 29 LYS HE3 H 3.03 0.03 2 - 281 29 LYS CE C 41.25 0.4 1 - 282 30 LYS H H 9.03 0.03 1 - 283 30 LYS N N 121.44 0.1 1 - 284 30 LYS HA H 3.65 0.03 1 - 285 30 LYS CA C 62.45 0.4 1 - 286 30 LYS HB2 H 1.79 0.03 2 - 287 30 LYS HB3 H 1.95 0.03 2 - 288 30 LYS CB C 32.15 0.4 1 - 289 30 LYS HG2 H 1.60 0.03 1 - 290 30 LYS HG3 H 1.60 0.03 1 - 291 30 LYS CG C 23.95 0.4 1 - 292 30 LYS HD2 H 1.23 0.03 2 - 293 30 LYS HD3 H 1.79 0.03 2 - 294 30 LYS CD C 27.75 0.4 1 - 295 30 LYS HE2 H 2.93 0.03 2 - 296 30 LYS HE3 H 3.12 0.03 2 - 297 30 LYS CE C 41.65 0.4 1 - 298 31 SER H H 8.09 0.03 1 - 299 31 SER N N 110.44 0.1 1 - 300 31 SER HA H 4.06 0.03 1 - 301 31 SER CA C 61.25 0.4 1 - 302 31 SER HB2 H 4.06 0.03 1 - 303 31 SER HB3 H 4.06 0.03 1 - 304 31 SER CB C 61.25 0.4 1 - 305 32 GLU H H 6.59 0.03 1 - 306 32 GLU N N 122.94 0.1 1 - 307 32 GLU HA H 4.22 0.03 1 - 308 32 GLU CA C 58.75 0.4 1 - 309 32 GLU HB2 H 2.03 0.03 2 - 310 32 GLU HB3 H 2.31 0.03 2 - 311 32 GLU CB C 31.25 0.4 1 - 312 32 GLU HG2 H 2.31 0.03 2 - 313 32 GLU HG3 H 2.44 0.03 2 - 314 32 GLU CG C 36.75 0.4 1 - 315 33 LEU H H 8.45 0.03 1 - 316 33 LEU N N 119.54 0.1 1 - 317 33 LEU HA H 3.92 0.03 1 - 318 33 LEU CA C 57.45 0.4 1 - 319 33 LEU HB2 H 1.19 0.03 2 - 320 33 LEU HB3 H 1.89 0.03 2 - 321 33 LEU CB C 41.85 0.4 1 - 322 33 LEU HG H 1.37 0.03 1 - 323 33 LEU CG C 26.95 0.4 1 - 324 33 LEU HD1 H 0.63 0.03 1 - 325 33 LEU CD1 C 22.15 0.4 2 - 326 33 LEU HD2 H 0.63 0.03 1 - 327 33 LEU CD2 C 26.25 0.4 2 - 328 34 LYS H H 8.31 0.03 1 - 329 34 LYS N N 117.84 0.1 1 - 330 34 LYS HA H 3.63 0.03 1 - 331 34 LYS CA C 60.25 0.4 1 - 332 34 LYS HB2 H 1.80 0.03 2 - 333 34 LYS HB3 H 1.96 0.03 2 - 334 34 LYS CB C 32.45 0.4 1 - 335 34 LYS HG2 H 1.29 0.03 2 - 336 34 LYS HG3 H 1.33 0.03 2 - 337 34 LYS CG C 24.75 0.4 1 - 338 34 LYS HD2 H 1.60 0.03 1 - 339 34 LYS HD3 H 1.60 0.03 1 - 340 34 LYS CD C 29.65 0.4 1 - 341 34 LYS HE2 H 2.87 0.03 1 - 342 34 LYS HE3 H 2.87 0.03 1 - 343 34 LYS CE C 41.95 0.4 1 - 344 35 GLU H H 7.27 0.03 1 - 345 35 GLU N N 115.74 0.1 1 - 346 35 GLU HA H 4.02 0.03 1 - 347 35 GLU CA C 59.35 0.4 1 - 348 35 GLU HB2 H 2.28 0.03 1 - 349 35 GLU HB3 H 2.28 0.03 1 - 350 35 GLU CB C 29.35 0.4 1 - 351 35 GLU HG2 H 2.49 0.03 2 - 352 35 GLU HG3 H 2.56 0.03 2 - 353 35 GLU CG C 36.35 0.4 1 - 354 36 LEU H H 7.88 0.03 1 - 355 36 LEU N N 122.74 0.1 1 - 356 36 LEU HA H 2.62 0.03 1 - 357 36 LEU CA C 59.65 0.4 1 - 358 36 LEU HB2 H 0.99 0.03 2 - 359 36 LEU HB3 H 1.59 0.03 2 - 360 36 LEU CB C 41.85 0.4 1 - 361 36 LEU HG H 1.02 0.03 1 - 362 36 LEU CG C 27.85 0.4 1 - 363 36 LEU HD1 H 0.64 0.03 2 - 364 36 LEU CD1 C 27.35 0.4 2 - 365 36 LEU HD2 H 0.75 0.03 2 - 366 36 LEU CD2 C 24.35 0.4 2 - 367 37 ILE H H 8.40 0.03 1 - 368 37 ILE N N 120.34 0.1 1 - 369 37 ILE HA H 3.37 0.03 1 - 370 37 ILE CA C 66.25 0.4 1 - 371 37 ILE HB H 1.78 0.03 1 - 372 37 ILE CB C 38.35 0.4 1 - 373 37 ILE HG12 H 0.99 0.03 2 - 374 37 ILE HG13 H 1.85 0.03 2 - 375 37 ILE CG1 C 29.95 0.4 1 - 376 37 ILE HG2 H 0.93 0.03 1 - 377 37 ILE CG2 C 16.85 0.4 1 - 378 37 ILE HD1 H 0.69 0.03 1 - 379 37 ILE CD1 C 13.85 0.4 1 - 380 38 ASN H H 8.26 0.03 1 - 381 38 ASN N N 117.04 0.1 1 - 382 38 ASN HA H 4.52 0.03 1 - 383 38 ASN CA C 54.95 0.4 1 - 384 38 ASN HB2 H 2.79 0.03 1 - 385 38 ASN HB3 H 2.79 0.03 1 - 386 38 ASN CB C 37.45 0.4 1 - 387 38 ASN HD21 H 7.09 0.03 2 - 388 38 ASN HD22 H 7.45 0.03 2 - 389 38 ASN ND2 N 107.50 0.1 1 - 390 39 ASN H H 8.17 0.03 1 - 391 39 ASN N N 113.94 0.1 1 - 392 39 ASN HA H 4.82 0.03 1 - 393 39 ASN CA C 54.95 0.4 1 - 394 39 ASN HB2 H 2.79 0.03 2 - 395 39 ASN HB3 H 3.24 0.03 2 - 396 39 ASN CB C 40.55 0.4 1 - 397 39 ASN HD21 H 7.12 0.03 2 - 398 39 ASN HD22 H 7.99 0.03 2 - 399 39 ASN ND2 N 114.00 0.1 1 - 400 40 GLU H H 8.49 0.03 1 - 401 40 GLU N N 113.14 0.1 1 - 402 40 GLU HA H 5.07 0.03 1 - 403 40 GLU CA C 54.95 0.4 1 - 404 40 GLU HB2 H 1.87 0.03 2 - 405 40 GLU HB3 H 2.53 0.03 2 - 406 40 GLU CB C 30.85 0.4 1 - 407 40 GLU HG2 H 2.32 0.03 2 - 408 40 GLU HG3 H 2.42 0.03 2 - 409 40 GLU CG C 34.45 0.4 1 - 410 41 LEU H H 7.59 0.03 1 - 411 41 LEU N N 119.64 0.1 1 - 412 41 LEU HA H 5.37 0.03 1 - 413 41 LEU CA C 53.75 0.4 1 - 414 41 LEU HB2 H 2.01 0.03 2 - 415 41 LEU HB3 H 2.05 0.03 2 - 416 41 LEU CB C 42.45 0.4 1 - 417 41 LEU HG H 1.55 0.03 1 - 418 41 LEU CG C 26.65 0.4 1 - 419 41 LEU HD1 H 0.96 0.03 1 - 420 41 LEU CD1 C 25.15 0.4 2 - 421 41 LEU HD2 H 0.96 0.03 1 - 422 41 LEU CD2 C 26.65 0.4 2 - 423 42 SER H H 7.50 0.03 1 - 424 42 SER N N 113.84 0.1 1 - 425 42 SER HA H 4.47 0.03 1 - 426 42 SER CA C 60.55 0.4 1 - 427 42 SER HB2 H 3.84 0.03 2 - 428 42 SER HB3 H 3.91 0.03 2 - 429 42 SER CB C 63.75 0.4 1 - 430 43 HIS H H 9.89 0.03 1 - 431 43 HIS N N 119.14 0.1 1 - 432 43 HIS HA H 4.60 0.03 1 - 433 43 HIS CA C 58.05 0.4 1 - 434 43 HIS HB2 H 2.85 0.03 2 - 435 43 HIS HB3 H 3.24 0.03 2 - 436 43 HIS CB C 27.45 0.4 1 - 437 44 PHE H H 7.80 0.03 1 - 438 44 PHE N N 118.04 0.1 1 - 439 44 PHE HA H 4.84 0.03 1 - 440 44 PHE CA C 57.15 0.4 1 - 441 44 PHE HB2 H 2.80 0.03 2 - 442 44 PHE HB3 H 3.24 0.03 2 - 443 44 PHE CB C 40.55 0.4 1 - 444 44 PHE HD1 H 7.19 0.03 1 - 445 44 PHE HD2 H 7.19 0.03 1 - 446 44 PHE CD1 C 129.95 0.4 1 - 447 44 PHE CD2 C 129.95 0.4 1 - 448 44 PHE HE1 H 7.33 0.03 1 - 449 44 PHE HE2 H 7.33 0.03 1 - 450 44 PHE CE1 C 130.35 0.4 1 - 451 44 PHE CE2 C 130.35 0.4 1 - 452 44 PHE HZ H 7.15 0.03 1 - 453 44 PHE CZ C 128.85 0.4 1 - 454 45 LEU H H 8.37 0.03 1 - 455 45 LEU N N 119.64 0.1 1 - 456 45 LEU HA H 4.66 0.03 1 - 457 45 LEU CA C 53.75 0.4 1 - 458 45 LEU HB2 H 1.62 0.03 1 - 459 45 LEU HB3 H 1.62 0.03 1 - 460 45 LEU CB C 44.35 0.4 1 - 461 45 LEU HG H 1.71 0.03 1 - 462 45 LEU CG C 27.75 0.4 1 - 463 45 LEU HD1 H 1.01 0.03 2 - 464 45 LEU CD1 C 23.45 0.4 2 - 465 45 LEU HD2 H 1.03 0.03 2 - 466 45 LEU CD2 C 26.65 0.4 2 - 467 46 GLU H H 7.94 0.03 1 - 468 46 GLU N N 120.24 0.1 1 - 469 46 GLU HA H 4.08 0.03 1 - 470 46 GLU CA C 56.55 0.4 1 - 471 46 GLU HB2 H 1.96 0.03 1 - 472 46 GLU HB3 H 1.96 0.03 1 - 473 46 GLU CB C 30.25 0.4 1 - 474 46 GLU HG2 H 2.34 0.03 1 - 475 46 GLU HG3 H 2.34 0.03 1 - 476 46 GLU CG C 36.35 0.4 1 - 477 47 GLU H H 8.04 0.03 1 - 479 47 GLU HA H 4.10 0.03 1 - 480 47 GLU CA C 56.65 0.4 1 - 481 47 GLU HB2 H 1.80 0.03 2 - 482 47 GLU HB3 H 1.96 0.03 2 - 483 47 GLU CB C 29.95 0.4 1 - 484 47 GLU HG2 H 1.96 0.03 2 - 485 47 GLU HG3 H 2.13 0.03 2 - 486 47 GLU CG C 35.95 0.4 1 - 487 48 ILE HA H 4.06 0.03 1 - 488 48 ILE CA C 61.85 0.4 1 - 489 48 ILE HB H 1.80 0.03 1 - 490 48 ILE CB C 38.05 0.4 1 - 491 48 ILE HG12 H 1.12 0.03 2 - 492 48 ILE HG13 H 1.76 0.03 2 - 493 48 ILE CG1 C 26.65 0.4 1 - 494 48 ILE HG2 H 0.82 0.03 1 - 495 48 ILE CG2 C 18.55 0.4 1 - 496 48 ILE HD1 H 0.80 0.03 1 - 497 48 ILE CD1 C 13.85 0.4 1 - 498 49 LYS H H 8.80 0.03 1 - 499 49 LYS N N 123.74 0.1 1 - 500 49 LYS HA H 4.44 0.03 1 - 501 49 LYS CA C 56.55 0.4 1 - 502 49 LYS HB2 H 1.75 0.03 2 - 503 49 LYS HB3 H 1.91 0.03 2 - 504 49 LYS CB C 34.05 0.4 1 - 505 49 LYS HG2 H 1.34 0.03 1 - 506 49 LYS HG3 H 1.34 0.03 1 - 507 49 LYS CG C 24.75 0.4 1 - 508 49 LYS HD2 H 1.65 0.03 1 - 509 49 LYS HD3 H 1.65 0.03 1 - 510 49 LYS CD C 28.75 0.4 1 - 511 49 LYS HE2 H 2.97 0.03 1 - 512 49 LYS HE3 H 2.97 0.03 1 - 513 49 LYS CE C 41.85 0.4 1 - 514 50 GLU H H 7.61 0.03 1 - 516 50 GLU HA H 4.58 0.03 1 - 517 50 GLU CA C 55.45 0.4 1 - 518 50 GLU HB2 H 1.98 0.03 2 - 519 50 GLU HB3 H 2.28 0.03 2 - 520 50 GLU CB C 31.15 0.4 1 - 521 50 GLU HG2 H 2.31 0.03 1 - 522 50 GLU HG3 H 2.31 0.03 1 - 523 50 GLU CG C 35.95 0.4 1 - 524 51 GLN HA H 3.81 0.03 1 - 525 51 GLN CA C 58.05 0.4 1 - 526 51 GLN HB2 H 2.00 0.03 2 - 527 51 GLN HB3 H 2.19 0.03 2 - 528 51 GLN CB C 28.35 0.4 1 - 529 51 GLN HG2 H 2.43 0.03 1 - 530 51 GLN HG3 H 2.43 0.03 1 - 531 51 GLN CG C 32.95 0.4 1 - 532 52 GLU H H 9.19 0.03 1 - 533 52 GLU N N 116.84 0.1 1 - 534 52 GLU HA H 4.17 0.03 1 - 535 52 GLU CA C 59.35 0.4 1 - 536 52 GLU HB2 H 2.02 0.03 2 - 537 52 GLU HB3 H 2.09 0.03 2 - 538 52 GLU CB C 29.05 0.4 1 - 539 52 GLU HG2 H 2.35 0.03 1 - 540 52 GLU HG3 H 2.35 0.03 1 - 541 52 GLU CG C 36.35 0.4 1 - 542 53 VAL H H 7.26 0.03 1 - 543 53 VAL N N 118.04 0.1 1 - 544 53 VAL HA H 3.78 0.03 1 - 545 53 VAL CA C 65.85 0.4 1 - 546 53 VAL HB H 2.24 0.03 1 - 547 53 VAL CB C 31.55 0.4 1 - 548 53 VAL HG1 H 1.01 0.03 1 - 549 53 VAL CG1 C 20.95 0.4 1 - 550 53 VAL HG2 H 1.11 0.03 1 - 551 53 VAL CG2 C 22.85 0.4 1 - 552 54 VAL H H 7.29 0.03 1 - 553 54 VAL N N 119.04 0.1 1 - 554 54 VAL HA H 3.59 0.03 1 - 555 54 VAL CA C 65.85 0.4 1 - 556 54 VAL HB H 2.13 0.03 1 - 557 54 VAL CB C 31.25 0.4 1 - 558 54 VAL HG1 H 0.97 0.03 1 - 559 54 VAL CG1 C 21.35 0.4 1 - 560 54 VAL HG2 H 0.97 0.03 1 - 561 54 VAL CG2 C 23.25 0.4 1 - 562 55 ASP H H 8.36 0.03 1 - 563 55 ASP N N 120.64 0.1 1 - 564 55 ASP HA H 4.17 0.03 1 - 565 55 ASP CA C 57.75 0.4 1 - 566 55 ASP HB2 H 2.66 0.03 2 - 567 55 ASP HB3 H 2.80 0.03 2 - 568 55 ASP CB C 39.95 0.4 1 - 569 56 LYS H H 7.52 0.03 1 - 570 56 LYS N N 119.74 0.1 1 - 571 56 LYS HA H 4.15 0.03 1 - 572 56 LYS CA C 58.75 0.4 1 - 573 56 LYS HB2 H 1.98 0.03 1 - 574 56 LYS HB3 H 1.98 0.03 1 - 575 56 LYS CB C 31.85 0.4 1 - 576 56 LYS HG2 H 1.54 0.03 1 - 577 56 LYS HG3 H 1.54 0.03 1 - 578 56 LYS CG C 24.75 0.4 1 - 579 56 LYS HD2 H 1.70 0.03 1 - 580 56 LYS HD3 H 1.70 0.03 1 - 581 56 LYS CD C 28.45 0.4 1 - 582 56 LYS HE2 H 2.96 0.03 1 - 583 56 LYS HE3 H 2.96 0.03 1 - 584 56 LYS CE C 41.95 0.4 1 - 585 57 VAL H H 8.15 0.03 1 - 586 57 VAL N N 120.94 0.1 1 - 587 57 VAL HA H 3.65 0.03 1 - 588 57 VAL CA C 66.55 0.4 1 - 589 57 VAL HB H 2.02 0.03 1 - 590 57 VAL CB C 31.55 0.4 1 - 591 57 VAL HG1 H 0.70 0.03 1 - 592 57 VAL CG1 C 21.35 0.4 1 - 593 57 VAL HG2 H 1.03 0.03 1 - 594 57 VAL CG2 C 22.45 0.4 1 - 595 58 MET H H 8.37 0.03 1 - 596 58 MET N N 117.94 0.1 1 - 597 58 MET HA H 4.23 0.03 1 - 598 58 MET CA C 57.75 0.4 1 - 599 58 MET HB2 H 2.17 0.03 1 - 600 58 MET HB3 H 2.17 0.03 1 - 601 58 MET CB C 30.55 0.4 1 - 602 58 MET HG2 H 2.42 0.03 1 - 603 58 MET HG3 H 2.42 0.03 1 - 604 58 MET CG C 32.25 0.4 1 - 605 58 MET HE H 1.97 0.03 1 - 606 58 MET CE C 17.65 0.4 1 - 607 59 GLU H H 8.01 0.03 1 - 608 59 GLU N N 117.04 0.1 1 - 609 59 GLU HA H 4.04 0.03 1 - 610 59 GLU CA C 59.35 0.4 1 - 611 59 GLU HB2 H 2.17 0.03 1 - 612 59 GLU HB3 H 2.17 0.03 1 - 613 59 GLU CB C 29.65 0.4 1 - 614 59 GLU HG2 H 2.30 0.03 2 - 615 59 GLU HG3 H 2.42 0.03 2 - 616 59 GLU CG C 36.35 0.4 1 - 617 60 THR H H 7.64 0.03 1 - 618 60 THR N N 112.14 0.1 1 - 619 60 THR HA H 4.07 0.03 1 - 620 60 THR CA C 65.25 0.4 1 - 621 60 THR HB H 4.38 0.03 1 - 622 60 THR CB C 69.35 0.4 1 - 623 60 THR HG2 H 1.29 0.03 1 - 624 60 THR CG2 C 21.35 0.4 1 - 625 61 LEU H H 7.59 0.03 1 - 626 61 LEU N N 119.04 0.1 1 - 627 61 LEU HA H 4.36 0.03 1 - 628 61 LEU CA C 55.55 0.4 1 - 629 61 LEU HB2 H 1.52 0.03 2 - 630 61 LEU HB3 H 1.71 0.03 2 - 631 61 LEU CB C 43.35 0.4 1 - 632 61 LEU HG H 1.96 0.03 1 - 633 61 LEU CG C 26.25 0.4 1 - 634 61 LEU HD1 H 0.60 0.03 2 - 635 61 LEU CD1 C 24.75 0.4 2 - 636 61 LEU HD2 H 0.78 0.03 2 - 637 61 LEU CD2 C 22.45 0.4 2 - 638 62 ASP H H 7.93 0.03 1 - 639 62 ASP N N 116.44 0.1 1 - 640 62 ASP HA H 4.55 0.03 1 - 641 62 ASP CA C 55.05 0.4 1 - 642 62 ASP HB2 H 2.43 0.03 2 - 643 62 ASP HB3 H 2.80 0.03 2 - 644 62 ASP CB C 39.65 0.4 1 - 645 63 GLU H H 8.80 0.03 1 - 646 63 GLU N N 129.04 0.1 1 - 647 63 GLU HA H 4.22 0.03 1 - 648 63 GLU CA C 58.05 0.4 1 - 649 63 GLU HB2 H 2.16 0.03 1 - 650 63 GLU HB3 H 2.16 0.03 1 - 651 63 GLU CB C 30.85 0.4 1 - 652 63 GLU HG2 H 2.31 0.03 2 - 653 63 GLU HG3 H 2.42 0.03 2 - 654 63 GLU CG C 35.95 0.4 1 - 655 64 ASP H H 8.17 0.03 1 - 656 64 ASP N N 115.14 0.1 1 - 657 64 ASP HA H 4.66 0.03 1 - 658 64 ASP CA C 53.35 0.4 1 - 659 64 ASP HB2 H 2.68 0.03 2 - 660 64 ASP HB3 H 3.02 0.03 2 - 662 65 GLY H H 7.60 0.03 1 - 663 65 GLY N N 108.44 0.1 1 - 664 65 GLY HA2 H 3.84 0.03 2 - 665 65 GLY HA3 H 3.98 0.03 2 - 666 65 GLY CA C 47.45 0.4 1 - 667 66 ASP H H 8.35 0.03 1 - 668 66 ASP N N 120.24 0.1 1 - 669 66 ASP HA H 4.52 0.03 1 - 670 66 ASP CA C 53.75 0.4 1 - 671 66 ASP HB2 H 2.56 0.03 2 - 672 66 ASP HB3 H 3.05 0.03 2 - 674 67 GLY H H 10.21 0.03 1 - 675 67 GLY N N 113.04 0.1 1 - 676 67 GLY HA2 H 3.48 0.03 2 - 677 67 GLY HA3 H 4.08 0.03 2 - 678 67 GLY CA C 45.55 0.4 1 - 679 68 GLU H H 7.93 0.03 1 - 680 68 GLU N N 118.14 0.1 1 - 681 68 GLU HA H 4.78 0.03 1 - 682 68 GLU CA C 54.95 0.4 1 - 683 68 GLU HB2 H 1.49 0.03 2 - 684 68 GLU HB3 H 2.12 0.03 2 - 685 68 GLU CB C 34.35 0.4 1 - 686 68 GLU HG2 H 2.03 0.03 1 - 687 68 GLU HG3 H 2.03 0.03 1 - 688 68 GLU CG C 36.35 0.4 1 - 689 69 CYS H H 9.44 0.03 1 - 690 69 CYS N N 123.84 0.1 1 - 691 69 CYS HA H 5.74 0.03 1 - 692 69 CYS CA C 56.85 0.4 1 - 693 69 CYS HB2 H 2.43 0.03 2 - 694 69 CYS HB3 H 3.24 0.03 2 - 695 69 CYS CB C 27.75 0.4 1 - 696 70 ASP H H 9.75 0.03 1 - 697 70 ASP N N 131.04 0.1 1 - 698 70 ASP HA H 5.19 0.03 1 - 699 70 ASP CA C 52.75 0.4 1 - 700 70 ASP HB2 H 2.90 0.03 2 - 701 70 ASP HB3 H 3.51 0.03 2 - 702 70 ASP CB C 40.25 0.4 1 - 703 71 PHE H H 8.95 0.03 1 - 704 71 PHE N N 118.24 0.1 1 - 705 71 PHE HA H 3.14 0.03 1 - 706 71 PHE CA C 63.05 0.4 1 - 707 71 PHE HB2 H 2.34 0.03 2 - 708 71 PHE HB3 H 2.46 0.03 2 - 709 71 PHE CB C 38.75 0.4 1 - 710 71 PHE HD1 H 6.13 0.03 1 - 711 71 PHE HD2 H 6.13 0.03 1 - 712 71 PHE CD1 C 130.75 0.4 1 - 713 71 PHE CD2 C 130.75 0.4 1 - 714 71 PHE HE1 H 6.92 0.03 1 - 715 71 PHE HE2 H 6.92 0.03 1 - 716 71 PHE CE1 C 129.25 0.4 1 - 717 71 PHE CE2 C 129.25 0.4 1 - 718 71 PHE HZ H 7.04 0.03 1 - 719 71 PHE CZ C 129.25 0.4 1 - 720 72 GLN H H 7.96 0.03 1 - 721 72 GLN N N 118.44 0.1 1 - 722 72 GLN HA H 3.70 0.03 1 - 723 72 GLN CA C 59.95 0.4 1 - 724 72 GLN HB2 H 2.21 0.03 1 - 725 72 GLN HB3 H 2.21 0.03 1 - 726 72 GLN CB C 28.05 0.4 1 - 727 72 GLN HG2 H 2.41 0.03 2 - 728 72 GLN HG3 H 2.46 0.03 2 - 729 72 GLN CG C 34.45 0.4 1 - 730 73 GLU H H 8.76 0.03 1 - 731 73 GLU N N 122.74 0.1 1 - 732 73 GLU HA H 4.15 0.03 1 - 733 73 GLU CA C 58.75 0.4 1 - 734 73 GLU HB2 H 2.19 0.03 2 - 735 73 GLU HB3 H 2.61 0.03 2 - 736 73 GLU CB C 29.95 0.4 1 - 737 73 GLU HG2 H 2.53 0.03 2 - 738 73 GLU HG3 H 2.83 0.03 2 - 739 73 GLU CG C 37.15 0.4 1 - 740 74 PHE H H 8.77 0.03 1 - 741 74 PHE N N 122.04 0.1 1 - 742 74 PHE HA H 4.18 0.03 1 - 743 74 PHE CA C 60.55 0.4 1 - 744 74 PHE HB2 H 2.99 0.03 2 - 745 74 PHE HB3 H 3.17 0.03 2 - 746 74 PHE CB C 39.05 0.4 1 - 747 74 PHE HD1 H 6.83 0.03 1 - 748 74 PHE HD2 H 6.83 0.03 1 - 749 74 PHE CD1 C 131.45 0.4 1 - 750 74 PHE CD2 C 131.45 0.4 1 - 751 74 PHE HE1 H 7.22 0.03 1 - 752 74 PHE HE2 H 7.22 0.03 1 - 753 74 PHE CE1 C 130.35 0.4 1 - 754 74 PHE CE2 C 130.35 0.4 1 - 755 74 PHE HZ H 7.12 0.03 1 - 756 74 PHE CZ C 128.15 0.4 1 - 757 75 MET H H 8.15 0.03 1 - 758 75 MET N N 118.64 0.1 1 - 759 75 MET HA H 4.10 0.03 1 - 760 75 MET CA C 55.25 0.4 1 - 761 75 MET HB2 H 1.89 0.03 1 - 762 75 MET HB3 H 1.89 0.03 1 - 763 75 MET CB C 28.75 0.4 1 - 764 75 MET HG2 H 1.65 0.03 2 - 765 75 MET HG3 H 2.20 0.03 2 - 766 75 MET CG C 32.25 0.4 1 - 767 75 MET HE H 1.64 0.03 1 - 768 75 MET CE C 14.95 0.4 1 - 769 76 ALA H H 7.64 0.03 1 - 770 76 ALA N N 125.24 0.1 1 - 771 76 ALA HA H 4.15 0.03 1 - 772 76 ALA CA C 55.25 0.4 1 - 773 76 ALA HB H 1.60 0.03 1 - 774 76 ALA CB C 17.45 0.4 1 - 775 77 PHE H H 7.72 0.03 1 - 776 77 PHE N N 121.94 0.1 1 - 777 77 PHE HA H 4.41 0.03 1 - 778 77 PHE CA C 59.95 0.4 1 - 779 77 PHE HB2 H 3.31 0.03 2 - 780 77 PHE HB3 H 3.40 0.03 2 - 781 77 PHE CB C 38.05 0.4 1 - 782 77 PHE HD1 H 7.02 0.03 1 - 783 77 PHE HD2 H 7.02 0.03 1 - 784 77 PHE CD1 C 131.15 0.4 1 - 785 77 PHE CD2 C 131.15 0.4 1 - 786 77 PHE HE1 H 6.99 0.03 1 - 787 77 PHE HE2 H 6.99 0.03 1 - 788 77 PHE CE1 C 129.25 0.4 1 - 789 77 PHE CE2 C 129.25 0.4 1 - 790 77 PHE HZ H 6.88 0.03 1 - 791 77 PHE CZ C 128.85 0.4 1 - 792 78 VAL H H 8.58 0.03 1 - 793 78 VAL N N 119.04 0.1 1 - 794 78 VAL HA H 2.91 0.03 1 - 795 78 VAL CA C 66.55 0.4 1 - 796 78 VAL HB H 1.83 0.03 1 - 797 78 VAL CB C 31.25 0.4 1 - 798 78 VAL HG1 H 0.63 0.03 1 - 799 78 VAL CG1 C 20.65 0.4 1 - 800 78 VAL HG2 H 0.28 0.03 1 - 801 78 VAL CG2 C 22.85 0.4 1 - 802 79 SER H H 8.34 0.03 1 - 803 79 SER N N 117.34 0.1 1 - 804 79 SER HA H 3.98 0.03 1 - 805 79 SER CA C 62.85 0.4 1 - 806 79 SER HB2 H 3.78 0.03 1 - 807 79 SER HB3 H 3.78 0.03 1 - 808 79 SER CB C 62.25 0.4 1 - 809 80 MET H H 7.89 0.03 1 - 810 80 MET N N 123.24 0.1 1 - 811 80 MET HA H 4.04 0.03 1 - 812 80 MET CA C 59.35 0.4 1 - 813 80 MET HB2 H 2.21 0.03 2 - 814 80 MET HB3 H 2.27 0.03 2 - 815 80 MET CB C 32.45 0.4 1 - 816 80 MET HG2 H 2.56 0.03 2 - 817 80 MET HG3 H 2.72 0.03 2 - 818 80 MET CG C 31.45 0.4 1 - 819 80 MET HE H 2.11 0.03 1 - 820 80 MET CE C 16.75 0.4 1 - 821 81 VAL H H 8.17 0.03 1 - 822 81 VAL N N 119.54 0.1 1 - 823 81 VAL HA H 3.55 0.03 1 - 824 81 VAL CA C 66.25 0.4 1 - 825 81 VAL HB H 1.63 0.03 1 - 826 81 VAL CB C 31.85 0.4 1 - 827 81 VAL HG1 H 0.78 0.03 1 - 828 81 VAL CG1 C 22.15 0.4 1 - 829 81 VAL HG2 H 0.37 0.03 1 - 830 81 VAL CG2 C 22.45 0.4 1 - 831 82 THR H H 8.44 0.03 1 - 832 82 THR N N 114.94 0.1 1 - 833 82 THR HA H 3.74 0.03 1 - 834 82 THR CA C 67.85 0.4 1 - 835 82 THR HB H 4.17 0.03 1 - 836 82 THR CB C 68.35 0.4 1 - 837 82 THR HG2 H 1.37 0.03 1 - 838 82 THR CG2 C 22.85 0.4 1 - 839 83 THR H H 8.03 0.03 1 - 840 83 THR N N 114.64 0.1 1 - 841 83 THR HA H 3.91 0.03 1 - 842 83 THR CA C 66.55 0.4 1 - 843 83 THR HB H 4.26 0.03 1 - 844 83 THR CB C 68.35 0.4 1 - 845 83 THR HG2 H 1.22 0.03 1 - 846 83 THR CG2 C 21.75 0.4 1 - 847 84 ALA H H 7.57 0.03 1 - 848 84 ALA N N 123.24 0.1 1 - 849 84 ALA HA H 4.29 0.03 1 - 850 84 ALA CA C 54.05 0.4 1 - 851 84 ALA HB H 1.54 0.03 1 - 852 84 ALA CB C 18.35 0.4 1 - 853 85 CYS H H 7.80 0.03 1 - 854 85 CYS N N 116.04 0.1 1 - 855 85 CYS HA H 4.26 0.03 1 - 856 85 CYS CA C 60.55 0.4 1 - 857 85 CYS HB2 H 2.71 0.03 2 - 858 85 CYS HB3 H 2.83 0.03 2 - 859 85 CYS CB C 26.85 0.4 1 - 860 86 HIS H H 8.08 0.03 1 - 861 86 HIS N N 119.84 0.1 1 - 862 86 HIS HA H 4.10 0.03 1 - 863 86 HIS CA C 59.35 0.4 1 - 864 86 HIS HB2 H 2.80 0.03 2 - 865 86 HIS HB3 H 3.09 0.03 2 - 866 86 HIS CB C 29.05 0.4 1 - 867 87 GLU H H 8.07 0.03 1 - 868 87 GLU N N 117.74 0.1 1 - 869 87 GLU HA H 3.92 0.03 1 - 870 87 GLU CA C 58.35 0.4 1 - 871 87 GLU HB2 H 1.83 0.03 1 - 872 87 GLU HB3 H 1.83 0.03 1 - 873 87 GLU CB C 29.35 0.4 1 - 874 87 GLU HG2 H 2.05 0.03 1 - 875 87 GLU HG3 H 2.05 0.03 1 - 876 87 GLU CG C 35.95 0.4 1 - 877 88 PHE H H 7.60 0.03 1 - 878 88 PHE N N 117.14 0.1 1 - 879 88 PHE HA H 4.36 0.03 1 - 880 88 PHE CA C 58.75 0.4 1 - 881 88 PHE HB2 H 2.88 0.03 2 - 882 88 PHE HB3 H 2.94 0.03 2 - 883 88 PHE CB C 39.05 0.4 1 - 884 88 PHE HD1 H 6.94 0.03 1 - 885 88 PHE HD2 H 6.94 0.03 1 - 886 88 PHE CD1 C 130.75 0.4 1 - 887 88 PHE CD2 C 130.75 0.4 1 - 888 88 PHE HE1 H 7.20 0.03 1 - 889 88 PHE HE2 H 7.20 0.03 1 - 890 88 PHE CE1 C 130.75 0.4 1 - 891 88 PHE CE2 C 130.75 0.4 1 - 892 88 PHE HZ H 7.20 0.03 1 - 893 88 PHE CZ C 128.85 0.4 1 - 894 89 PHE H H 7.64 0.03 1 - 895 89 PHE N N 117.74 0.1 1 - 896 89 PHE HA H 4.43 0.03 1 - 897 89 PHE CA C 58.05 0.4 1 - 898 89 PHE HB2 H 2.87 0.03 2 - 899 89 PHE HB3 H 3.17 0.03 2 - 900 89 PHE CB C 39.65 0.4 1 - 901 89 PHE HD1 H 7.23 0.03 1 - 902 89 PHE HD2 H 7.23 0.03 1 - 903 89 PHE CD1 C 131.15 0.4 1 - 904 89 PHE CD2 C 131.15 0.4 1 - 905 89 PHE HE1 H 7.18 0.03 1 - 906 89 PHE HE2 H 7.18 0.03 1 - 907 89 PHE HZ H 7.07 0.03 1 - 908 89 PHE CZ C 128.85 0.4 1 - 909 90 GLU H H 7.75 0.03 1 - 910 90 GLU N N 120.34 0.1 1 - 911 90 GLU HA H 4.15 0.03 1 - 912 90 GLU CA C 56.25 0.4 1 - 913 90 GLU HB2 H 1.78 0.03 2 - 914 90 GLU HB3 H 1.90 0.03 2 - 915 90 GLU CB C 29.95 0.4 1 - 916 90 GLU HG2 H 2.08 0.03 1 - 917 90 GLU HG3 H 2.08 0.03 1 - 918 90 GLU CG C 35.95 0.4 1 - 919 91 HIS H H 7.95 0.03 1 - 920 91 HIS N N 119.14 0.1 1 - 921 91 HIS HA H 4.62 0.03 1 - 922 91 HIS CA C 65.25 0.4 1 - 923 91 HIS HB2 H 3.07 0.03 2 - 924 91 HIS HB3 H 3.14 0.03 2 - 925 91 HIS CB C 29.95 0.4 1 - 926 92 GLU H H 8.14 0.03 1 - 928 92 GLU HA H 4.10 0.03 1 - 930 92 GLU HB2 H 1.89 0.03 2 - 931 92 GLU HB3 H 2.05 0.03 2 - 933 92 GLU HG2 H 2.20 0.03 1 - 934 92 GLU HG3 H 2.20 0.03 1 - 935 92 GLU CG C 36.35 0.4 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr4112.str.corr b/train_model/shifts/bmr4112.str.corr deleted file mode 100644 index 6b22eee..0000000 --- a/train_model/shifts/bmr4112.str.corr +++ /dev/null @@ -1,919 +0,0 @@ -data_4112 - -#Corrected using PDB structure: 1O82D -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 5 F HA 3.49 4.50 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.00 N/A N/A N/A N/A 0.01 -# -#bmr4112.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr4112.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 N/A N/A N/A N/A +/-0.08 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.737 N/A N/A N/A N/A 0.550 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.115 N/A N/A N/A N/A 0.321 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; - Sequence-specific 1H Assignment and Secondary Structure - of the Bacteriocin AS-48 Cyclic Peptide. -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Langdon Grant M. . - 2 Bruix Marta . . - 3 Galvez Antonio . . - 4 Valdivia Eva . . - 5 Maqueda Mercedes . . - 6 Rico Manuel . . - - stop_ - - _BMRB_accession_number 4112 - _BMRB_flat_file_name bmr4112.str - _Entry_type new - _Submission_date 1998-02-24 - _Accession_date 1998-02-24 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 397 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full -; -Langdon, G.M., Bruix, M., Galvez, A., Valdivia, E., Maqueda, M., and Rico, M., -"Sequence-specific 1H Assignment and Secondary Structure of the Bacteriocin -AS-48 Cyclic Peptide," J. Biomol. NMR 12, 173-175 (1998). -; - _Citation_title -; -Sequence-specific 1H Assignment and Secondary Structure -of the Bacteriocin AS-48 Cyclic Peptide. -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code 98399494 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Langdon Grant M. . - 2 Bruix Marta . . - 3 Galvez Antonio . . - 4 Valdivia Eva . . - 5 Maqueda Mercedes . . - 6 Rico Manuel . . - - stop_ - - _Journal_abbreviation 'J. Biomol. NMR' - _Journal_volume 12 - _Journal_issue . - _Page_first 173 - _Page_last 175 - _Year 1998 - - loop_ - _Keyword - - 'Bacteriocin AS-48' - 'cyclic protein' - 'NMR assignments' - 'secondary structure' - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_bacteriocin_cAS48 - _Saveframe_category molecular_system - - _Mol_system_name bacteriocin_cas48 - _Abbreviation_common cAS48 - - loop_ - _Mol_system_component_name - _Mol_label - - bacteriocin_cAS48 $bacteriocin_cAS48 - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1E68 "A Chain A, Solution Structure Of Bacteriocin As-48" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_bacteriocin_cAS48 - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common 'Bacteriocin AS-48' - _Name_variant . - _Abbreviation_common cAS48 - _Molecular_mass 7149 - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 70 - _Mol_residue_sequence -; -MAKEFGIPAAVAGTVLNVVE -AGGWVTTIVSILTAVGSGGL -SLLAAAGRESIKAYLKKEIK -KKGKRAVIAW -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 ALA 3 LYS 4 GLU 5 PHE - 6 GLY 7 ILE 8 PRO 9 ALA 10 ALA - 11 VAL 12 ALA 13 GLY 14 THR 15 VAL - 16 LEU 17 ASN 18 VAL 19 VAL 20 GLU - 21 ALA 22 GLY 23 GLY 24 TRP 25 VAL - 26 THR 27 THR 28 ILE 29 VAL 30 SER - 31 ILE 32 LEU 33 THR 34 ALA 35 VAL - 36 GLY 37 SER 38 GLY 39 GLY 40 LEU - 41 SER 42 LEU 43 LEU 44 ALA 45 ALA - 46 ALA 47 GLY 48 ARG 49 GLU 50 SER - 51 ILE 52 LYS 53 ALA 54 TYR 55 LEU - 56 LYS 57 LYS 58 GLU 59 ILE 60 LYS - 61 LYS 62 LYS 63 GLY 64 LYS 65 ARG - 66 ALA 67 VAL 68 ILE 69 ALA 70 TRP - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-06-17 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1E68 "A Chain A, Solution Structure Of BacteriocinAs-48" 100.00 70 100 100 6e-31 - PDB 1O82 "A Chain A, X-Ray Structure Of BacteriocinAs-48 At Ph 4.5. Sulphate Bound Form" 100.00 70 100 100 2e-31 - PDB 1O83 "A Chain A, Crystal Structure Of BacteriocinAs-48 At Ph 7.5, Phosphate Bound. Crystal Form I" 100.00 70 100 100 2e-31 - PDB 1O84 "A Chain A, Crystal Structure Of BacteriocinAs-48. N-Decyl-Beta-D- Maltoside Bound." 100.00 70 100 100 2e-31 - DBJ BAA24805.1 "bacA [Enterococcus faecalis]" 66.67 105 99 99 1e-30 - EMBL CAA56076.1 "peptide antibiotic AS-48 [Enterococcusfaecalis]" 66.67 105 100 100 2e-31 - EMBL CAA72917.1 "AS-48 protein [Enterococcus faecalis]" 66.67 105 100 100 2e-31 - PIR S47168 "peptide antibiotic AS-48 - Enterococcusfaecalis" 66.67 105 100 100 2e-31 - - stop_ - -save_ - - - ######################################## - # Molecular bond linkage definitions # - ######################################## - -save_crosslink_bond_definitions - _Saveframe_category crosslink_bonds - - - loop_ - _Bond_order - _Bond_type - _Atom_one_mol_system_component_name - _Atom_one_residue_seq_code - _Atom_one_atom_name - _Atom_two_mol_system_component_name - _Atom_two_residue_seq_code - _Atom_two_atom_name - - single peptide bacteriocin_cAS48 1 N bacteriocin_cAS48 70 C - - stop_ - - loop_ - _Deleted_atom_mol_system_component_name - _Deleted_atom_residue_seq_code - _Deleted_atom_name - - bacteriocin_cAS48 70 O'' - bacteriocin_cAS48 1 H1 - bacteriocin_cAS48 1 H2 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - _Strain - _Subvariant - _Plasmid - _Details - - $bacteriocin_cAS48 enterococcus 1351 Eubacteria . Enterococcus faecalis S-48 liquefaciens pMB2 -; - TREMBL: Q47765 - -tr|Q47765|Q47765 PEPTIDE ANTIBIOTIC AS-48 -- ENTEROCOCCUS FAECALIS (STREPTOCOCCUS FAECALIS). -; - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - - $bacteriocin_cAS48 'purified from the natural source' - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $bacteriocin_cAS48 1.5 mM . - NaCl 0.1 M . - - stop_ - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_one - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 3.0 0.05 n/a - temperature 298 0.05 K - 'ionic strength' 0.1 0.01 M - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_one - _Saveframe_category chemical_shift_reference - - _Details -; -Methods of reference follow the guidelines suggested in "Wishart, -D.S. and Sykes, B.D. Methods in Enzymology 239:363-385 Chemical shifts -as tool for structure determination (1994) -; - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _Indirect_shift_ratio - - TSP H 1 'methyl protons' ppm 0.00 internal direct . - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_assigned_chemical_shifts_one - _Saveframe_category assigned_chemical_shifts - - _Details -; - -The chemical shifts recorded in this save frame are from amino acid -residues where only a single set of shifts were observed. -; - - loop_ - _Sample_label - - $sample_one - - stop_ - - _Sample_conditions_label $sample_conditions_one - _Chem_shift_reference_set_label $chemical_shift_reference_one - _Mol_system_component_name bacteriocin_cAS48 - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 MET H H 9.00 0.01 1 - 2 1 MET HA H 3.63 0.01 1 - 3 1 MET HB2 H 2.32 0.01 1 - 4 1 MET HB3 H 1.98 0.01 1 - 5 1 MET HG2 H 3.28 0.01 2 - 6 1 MET HG3 H 2.26 0.01 2 - 7 1 MET HE H 1.96 0.01 1 - 8 2 ALA H H 7.87 0.01 1 - 9 2 ALA HA H 4.46 0.01 1 - 10 2 ALA HB H 1.52 0.01 1 - 11 3 LYS H H 8.36 0.01 1 - 12 3 LYS HA H 3.99 0.01 1 - 13 3 LYS HB2 H 1.95 0.01 1 - 14 3 LYS HB3 H 1.82 0.01 1 - 15 3 LYS HG2 H 1.41 0.01 1 - 16 3 LYS HG3 H 1.41 0.01 1 - 17 3 LYS HD2 H 1.70 0.01 1 - 18 3 LYS HD3 H 1.70 0.01 1 - 19 3 LYS HE2 H 2.97 0.01 1 - 20 3 LYS HE3 H 2.97 0.01 1 - 21 4 GLU H H 8.70 0.01 1 - 22 4 GLU HA H 3.90 0.01 1 - 23 4 GLU HB2 H 0.99 0.01 1 - 24 4 GLU HB3 H 0.71 0.01 1 - 25 4 GLU HG2 H 1.70 0.01 2 - 26 4 GLU HG3 H 1.45 0.01 2 - 27 5 PHE H H 6.40 0.01 1 - 28 5 PHE HA H 3.49 0.01 1 - 29 5 PHE HB2 H 2.69 0.01 1 - 30 5 PHE HB3 H 2.69 0.01 1 - 31 5 PHE HD1 H 6.88 0.01 1 - 32 5 PHE HD2 H 6.88 0.01 1 - 33 5 PHE HE1 H 6.47 0.01 1 - 34 5 PHE HE2 H 6.47 0.01 1 - 35 5 PHE HZ H 7.06 0.01 1 - 36 6 GLY H H 7.27 0.01 1 - 37 6 GLY HA2 H 3.94 0.01 2 - 38 6 GLY HA3 H 3.90 0.01 2 - 39 7 ILE H H 7.49 0.01 1 - 40 7 ILE HA H 4.13 0.01 1 - 41 7 ILE HB H 1.48 0.01 1 - 42 7 ILE HG12 H 1.43 0.01 2 - 43 7 ILE HG13 H 0.94 0.01 2 - 44 7 ILE HG2 H 0.86 0.01 1 - 45 7 ILE HD1 H 0.63 0.01 1 - 46 8 PRO HA H 4.44 0.01 1 - 47 8 PRO HB2 H 2.54 0.01 1 - 48 8 PRO HB3 H 1.89 0.01 1 - 49 8 PRO HG2 H 2.11 0.01 2 - 50 8 PRO HG3 H 1.98 0.01 2 - 51 8 PRO HD2 H 4.27 0.01 2 - 52 8 PRO HD3 H 3.37 0.01 2 - 53 9 ALA H H 8.94 0.01 1 - 54 9 ALA HA H 4.13 0.01 1 - 55 9 ALA HB H 1.44 0.01 1 - 56 10 ALA H H 9.26 0.01 1 - 57 10 ALA HA H 4.16 0.01 1 - 58 10 ALA HB H 1.45 0.01 1 - 59 11 VAL H H 7.02 0.01 1 - 60 11 VAL HA H 3.65 0.01 1 - 61 11 VAL HB H 2.02 0.01 1 - 62 11 VAL HG1 H 1.02 0.01 1 - 63 11 VAL HG2 H 0.74 0.01 1 - 64 12 ALA H H 8.65 0.01 1 - 65 12 ALA HA H 3.73 0.01 1 - 66 12 ALA HB H 1.60 0.01 1 - 67 13 GLY H H 8.64 0.01 1 - 68 13 GLY HA2 H 3.99 0.01 2 - 69 13 GLY HA3 H 3.62 0.01 2 - 70 14 THR H H 7.38 0.01 1 - 71 14 THR HA H 3.99 0.01 1 - 72 14 THR HB H 4.38 0.01 1 - 73 14 THR HG2 H 1.20 0.01 1 - 74 15 VAL H H 8.36 0.01 1 - 75 15 VAL HA H 3.35 0.01 1 - 76 15 VAL HB H 2.27 0.01 1 - 77 15 VAL HG1 H 0.97 0.01 1 - 78 15 VAL HG2 H 0.81 0.01 1 - 79 16 LEU H H 8.36 0.01 1 - 80 16 LEU HA H 3.96 0.01 1 - 81 16 LEU HB2 H 1.93 0.01 1 - 82 16 LEU HB3 H 1.42 0.01 1 - 83 16 LEU HG H 2.10 0.01 1 - 84 16 LEU HD1 H 0.93 0.01 1 - 85 16 LEU HD2 H 0.89 0.01 1 - 86 17 ASN H H 8.15 0.01 1 - 87 17 ASN HA H 4.51 0.01 1 - 88 17 ASN HB2 H 3.10 0.01 1 - 89 17 ASN HB3 H 2.86 0.01 1 - 90 17 ASN HD21 H 7.63 0.01 1 - 91 17 ASN HD22 H 6.77 0.01 1 - 92 18 VAL H H 8.01 0.01 1 - 93 18 VAL HA H 3.76 0.01 1 - 94 18 VAL HB H 2.17 0.01 1 - 95 18 VAL HG1 H 1.00 0.01 1 - 96 18 VAL HG2 H 0.87 0.01 1 - 97 19 VAL H H 8.06 0.01 1 - 98 19 VAL HA H 3.36 0.01 1 - 99 19 VAL HB H 2.45 0.01 1 - 100 19 VAL HG1 H 1.13 0.01 1 - 101 19 VAL HG2 H 0.90 0.01 1 - 102 20 GLU H H 8.52 0.01 1 - 103 20 GLU HA H 4.08 0.01 1 - 104 20 GLU HB2 H 2.42 0.01 1 - 105 20 GLU HB3 H 2.16 0.01 1 - 106 20 GLU HG2 H 2.58 0.01 2 - 107 20 GLU HG3 H 2.41 0.01 2 - 108 21 ALA H H 7.91 0.01 1 - 109 21 ALA HA H 4.40 0.01 1 - 110 21 ALA HB H 1.45 0.01 1 - 111 22 GLY H H 7.83 0.01 1 - 112 22 GLY HA2 H 4.08 0.01 2 - 113 22 GLY HA3 H 3.77 0.01 2 - 114 23 GLY H H 8.32 0.01 1 - 115 23 GLY HA2 H 3.95 0.01 2 - 116 23 GLY HA3 H 3.66 0.01 2 - 117 24 TRP H H 8.28 0.01 1 - 118 24 TRP HB2 H 3.36 0.01 1 - 119 24 TRP HB3 H 3.52 0.01 1 - 120 24 TRP HD1 H 7.35 0.01 1 - 121 24 TRP HE1 H 10.24 0.01 1 - 122 24 TRP HE3 H 7.64 0.01 1 - 123 24 TRP HZ2 H 7.54 0.01 1 - 124 24 TRP HZ3 H 7.18 0.01 1 - 125 24 TRP HH2 H 7.23 0.01 1 - 126 25 VAL H H 9.04 0.01 1 - 127 25 VAL HA H 3.61 0.01 1 - 128 25 VAL HB H 2.20 0.01 1 - 129 25 VAL HG1 H 1.19 0.01 1 - 130 25 VAL HG2 H 1.05 0.01 1 - 131 26 THR H H 7.87 0.01 1 - 132 26 THR HA H 3.90 0.01 1 - 133 26 THR HB H 3.98 0.01 1 - 134 26 THR HG2 H 1.27 0.01 1 - 135 27 THR H H 7.26 0.01 1 - 136 27 THR HA H 3.98 0.01 1 - 137 27 THR HB H 4.40 0.01 1 - 138 27 THR HG2 H 1.24 0.01 1 - 139 28 ILE H H 7.39 0.01 1 - 140 28 ILE HA H 3.40 0.01 1 - 141 28 ILE HB H 2.00 0.01 1 - 142 28 ILE HG12 H 1.81 0.01 1 - 143 28 ILE HG13 H 1.81 0.01 1 - 144 28 ILE HG2 H 0.79 0.01 1 - 145 28 ILE HD1 H 0.75 0.01 1 - 146 29 VAL H H 8.63 0.01 1 - 147 29 VAL HA H 3.49 0.01 1 - 148 29 VAL HB H 2.09 0.01 1 - 149 29 VAL HG1 H 1.06 0.01 1 - 150 29 VAL HG2 H 0.88 0.01 1 - 151 30 SER H H 8.37 0.01 1 - 152 30 SER HA H 4.18 0.01 1 - 153 30 SER HB2 H 4.05 0.01 2 - 154 30 SER HB3 H 4.03 0.01 2 - 155 31 ILE H H 7.92 0.01 1 - 156 31 ILE HA H 3.65 0.01 1 - 157 31 ILE HB H 1.69 0.01 1 - 158 31 ILE HG12 H 1.96 0.01 1 - 159 31 ILE HG13 H 1.89 0.01 1 - 160 31 ILE HG2 H 0.72 0.01 1 - 161 31 ILE HD1 H 1.01 0.01 1 - 162 32 LEU H H 8.04 0.01 1 - 163 32 LEU HA H 3.99 0.01 1 - 164 32 LEU HB2 H 1.85 0.01 1 - 165 32 LEU HB3 H 1.22 0.01 1 - 166 32 LEU HG H 1.83 0.01 1 - 167 32 LEU HD1 H 0.76 0.01 1 - 168 32 LEU HD2 H 0.75 0.01 1 - 169 33 THR H H 8.56 0.01 1 - 170 33 THR HA H 3.77 0.01 1 - 171 33 THR HB H 4.21 0.01 1 - 172 33 THR HG2 H 1.19 0.01 1 - 173 34 ALA H H 7.43 0.01 1 - 174 34 ALA HA H 4.19 0.01 1 - 175 34 ALA HB H 1.57 0.01 1 - 176 35 VAL H H 7.45 0.01 1 - 177 35 VAL HA H 4.06 0.01 1 - 178 35 VAL HB H 2.32 0.01 1 - 179 35 VAL HG1 H 1.21 0.01 1 - 180 35 VAL HG2 H 1.08 0.01 1 - 181 36 GLY H H 7.39 0.01 1 - 182 36 GLY HA2 H 4.66 0.01 2 - 183 36 GLY HA3 H 3.73 0.01 2 - 184 37 SER H H 9.07 0.01 1 - 185 37 SER HA H 4.06 0.01 1 - 186 37 SER HB2 H 3.98 0.01 1 - 187 37 SER HB3 H 3.98 0.01 1 - 188 38 GLY H H 9.39 0.01 1 - 189 38 GLY HA2 H 4.24 0.01 2 - 190 38 GLY HA3 H 4.12 0.01 2 - 191 39 GLY H H 7.24 0.01 1 - 192 39 GLY HA2 H 4.47 0.01 1 - 193 39 GLY HA3 H 3.53 0.01 1 - 194 40 LEU H H 7.88 0.01 1 - 195 40 LEU HA H 4.01 0.01 1 - 196 40 LEU HB2 H 1.92 0.01 1 - 197 40 LEU HB3 H 1.51 0.01 1 - 198 40 LEU HG H 1.76 0.01 1 - 199 40 LEU HD1 H 0.92 0.01 1 - 200 40 LEU HD2 H 0.89 0.01 1 - 201 41 SER H H 8.44 0.01 1 - 202 41 SER HA H 4.30 0.01 1 - 203 41 SER HB2 H 4.19 0.01 1 - 204 41 SER HB3 H 4.19 0.01 1 - 205 42 LEU H H 7.43 0.01 1 - 206 42 LEU HA H 3.34 0.01 1 - 207 42 LEU HB2 H 1.57 0.01 1 - 208 42 LEU HB3 H 0.29 0.01 1 - 209 42 LEU HG H 1.18 0.01 1 - 210 42 LEU HD1 H 0.67 0.01 2 - 211 42 LEU HD2 H 0.54 0.01 2 - 212 43 LEU H H 7.76 0.01 1 - 213 43 LEU HA H 3.77 0.01 1 - 214 43 LEU HB2 H 1.90 0.01 1 - 215 43 LEU HB3 H 1.39 0.01 1 - 216 43 LEU HG H 1.74 0.01 1 - 217 43 LEU HD1 H 0.89 0.01 2 - 218 43 LEU HD2 H 0.85 0.01 2 - 219 44 ALA H H 7.91 0.01 1 - 220 44 ALA HA H 4.11 0.01 1 - 221 44 ALA HB H 1.49 0.01 1 - 222 45 ALA H H 7.79 0.01 1 - 223 45 ALA HA H 4.05 0.01 1 - 224 45 ALA HB H 1.62 0.01 1 - 225 46 ALA H H 7.05 0.01 1 - 226 46 ALA HA H 3.10 0.01 1 - 227 46 ALA HB H 0.99 0.01 1 - 228 47 GLY H H 7.49 0.01 1 - 229 47 GLY HA2 H 3.92 0.01 1 - 230 47 GLY HA3 H 3.64 0.01 1 - 231 48 ARG H H 8.84 0.01 1 - 232 48 ARG HA H 4.14 0.01 1 - 233 48 ARG HB2 H 1.72 0.01 1 - 234 48 ARG HB3 H 1.98 0.01 1 - 235 48 ARG HG2 H 1.84 0.01 2 - 236 48 ARG HG3 H 1.72 0.01 2 - 237 48 ARG HD2 H 3.21 0.01 1 - 238 48 ARG HD3 H 3.21 0.01 1 - 239 48 ARG HE H 7.22 0.01 1 - 240 49 GLU H H 7.98 0.01 1 - 241 49 GLU HA H 4.35 0.01 1 - 242 49 GLU HB2 H 2.23 0.01 1 - 243 49 GLU HB3 H 2.13 0.01 1 - 244 49 GLU HG2 H 2.62 0.01 2 - 245 49 GLU HG3 H 2.54 0.01 2 - 246 50 SER H H 8.36 0.01 1 - 247 50 SER HA H 4.51 0.01 1 - 248 50 SER HB2 H 4.24 0.01 2 - 249 50 SER HB3 H 3.99 0.01 2 - 250 51 ILE H H 8.79 0.01 1 - 251 51 ILE HA H 4.19 0.01 1 - 252 51 ILE HB H 2.00 0.01 1 - 253 51 ILE HG12 H 1.86 0.01 2 - 254 51 ILE HG13 H 1.21 0.01 2 - 255 51 ILE HG2 H 0.93 0.01 1 - 256 51 ILE HD1 H 0.89 0.01 1 - 257 52 LYS H H 7.24 0.01 1 - 258 52 LYS HA H 3.93 0.01 1 - 259 52 LYS HB2 H 1.87 0.01 1 - 260 52 LYS HB3 H 1.63 0.01 1 - 261 52 LYS HG2 H 1.42 0.01 1 - 262 52 LYS HG3 H 1.42 0.01 1 - 263 52 LYS HD2 H 1.62 0.01 2 - 264 52 LYS HD3 H 1.55 0.01 2 - 265 52 LYS HE2 H 2.93 0.01 1 - 266 52 LYS HE3 H 2.93 0.01 1 - 267 53 ALA H H 7.37 0.01 1 - 268 53 ALA HA H 4.04 0.01 1 - 269 53 ALA HB H 1.55 0.01 1 - 270 54 TYR H H 8.78 0.01 1 - 271 54 TYR HA H 4.16 0.01 1 - 272 54 TYR HB2 H 2.97 0.01 1 - 273 54 TYR HB3 H 3.16 0.01 1 - 274 54 TYR HD1 H 7.01 0.01 1 - 275 54 TYR HD2 H 7.01 0.01 1 - 276 54 TYR HE1 H 6.79 0.01 1 - 277 54 TYR HE2 H 6.79 0.01 1 - 278 55 LEU H H 8.25 0.01 1 - 279 55 LEU HA H 3.95 0.01 1 - 280 55 LEU HB2 H 2.11 0.01 2 - 281 55 LEU HB3 H 1.22 0.01 2 - 282 55 LEU HG H 2.19 0.01 1 - 283 55 LEU HD1 H 1.01 0.01 2 - 284 55 LEU HD2 H 0.79 0.01 2 - 285 56 LYS H H 8.49 0.01 1 - 286 56 LYS HA H 3.79 0.01 1 - 287 56 LYS HB2 H 1.86 0.01 1 - 288 56 LYS HB3 H 1.86 0.01 1 - 289 56 LYS HG2 H 1.33 0.01 1 - 290 56 LYS HG3 H 1.33 0.01 1 - 291 56 LYS HD2 H 1.67 0.01 2 - 292 56 LYS HD3 H 1.55 0.01 2 - 293 56 LYS HE2 H 2.93 0.01 1 - 294 56 LYS HE3 H 2.93 0.01 1 - 295 57 LYS H H 7.80 0.01 1 - 296 57 LYS HA H 3.93 0.01 1 - 297 57 LYS HB2 H 1.88 0.01 1 - 298 57 LYS HB3 H 1.88 0.01 1 - 299 57 LYS HG2 H 1.34 0.01 1 - 300 57 LYS HG3 H 1.34 0.01 1 - 301 57 LYS HD2 H 1.51 0.01 1 - 302 57 LYS HD3 H 1.51 0.01 1 - 303 57 LYS HE2 H 2.97 0.01 1 - 304 57 LYS HE3 H 2.97 0.01 1 - 305 58 GLU H H 7.58 0.01 1 - 306 58 GLU HA H 3.69 0.01 1 - 307 58 GLU HB2 H 1.78 0.01 2 - 308 58 GLU HB3 H 1.71 0.01 2 - 309 58 GLU HG2 H 1.88 0.01 2 - 310 58 GLU HG3 H 1.62 0.01 2 - 311 59 ILE H H 8.45 0.01 1 - 312 59 ILE HA H 3.22 0.01 1 - 313 59 ILE HB H 1.84 0.01 1 - 314 59 ILE HG12 H 1.99 0.01 2 - 315 59 ILE HG13 H 0.66 0.01 2 - 316 59 ILE HG2 H 0.84 0.01 1 - 317 59 ILE HD1 H 0.86 0.01 1 - 318 60 LYS H H 7.91 0.01 1 - 319 60 LYS HA H 3.93 0.01 1 - 320 60 LYS HB2 H 1.90 0.01 2 - 321 60 LYS HB3 H 1.87 0.01 2 - 322 60 LYS HG2 H 1.41 0.01 1 - 323 60 LYS HG3 H 1.41 0.01 1 - 324 60 LYS HD2 H 1.80 0.01 5 - 325 60 LYS HD3 H 1.80 0.01 5 - 326 60 LYS HE2 H 3.03 0.01 5 - 327 60 LYS HE3 H 3.03 0.01 5 - 328 61 LYS H H 7.59 0.01 1 - 329 61 LYS HA H 4.08 0.01 1 - 330 61 LYS HB2 H 1.71 0.01 1 - 331 61 LYS HB3 H 1.71 0.01 1 - 332 61 LYS HG2 H 1.41 0.01 1 - 333 61 LYS HG3 H 1.41 0.01 1 - 334 61 LYS HD2 H 1.53 0.01 5 - 335 61 LYS HD3 H 1.53 0.01 5 - 336 61 LYS HE2 H 2.82 0.01 5 - 337 61 LYS HE3 H 2.82 0.01 5 - 338 62 LYS H H 8.20 0.01 1 - 339 62 LYS HA H 4.41 0.01 1 - 340 62 LYS HB2 H 1.73 0.01 1 - 341 62 LYS HB3 H 1.67 0.01 1 - 342 62 LYS HG2 H 0.88 0.01 1 - 343 62 LYS HG3 H 0.88 0.01 1 - 344 62 LYS HD2 H 1.22 0.01 1 - 345 62 LYS HD3 H 1.22 0.01 1 - 346 62 LYS HE2 H 2.52 0.01 2 - 347 62 LYS HE3 H 2.38 0.01 2 - 348 63 GLY H H 8.27 0.01 1 - 349 63 GLY HA2 H 4.50 0.01 2 - 350 63 GLY HA3 H 3.88 0.01 2 - 351 64 LYS H H 8.67 0.01 1 - 352 64 LYS HA H 3.65 0.01 1 - 353 64 LYS HB2 H 1.84 0.01 1 - 354 64 LYS HB3 H 1.82 0.01 1 - 355 64 LYS HG2 H 1.31 0.01 1 - 356 64 LYS HG3 H 1.45 0.01 1 - 357 64 LYS HD2 H 1.56 0.01 1 - 358 64 LYS HD3 H 1.56 0.01 1 - 359 64 LYS HE2 H 2.92 0.01 1 - 360 64 LYS HE3 H 2.86 0.01 1 - 361 65 ARG H H 8.55 0.01 1 - 362 65 ARG HA H 3.91 0.01 1 - 363 65 ARG HB2 H 1.87 0.01 1 - 364 65 ARG HB3 H 1.81 0.01 1 - 365 65 ARG HG2 H 1.79 0.01 2 - 366 65 ARG HG3 H 1.63 0.01 2 - 367 65 ARG HD2 H 3.23 0.01 1 - 368 65 ARG HD3 H 3.23 0.01 1 - 369 65 ARG HE H 7.25 0.01 1 - 370 66 ALA H H 8.40 0.01 1 - 371 66 ALA HA H 4.28 0.01 1 - 372 66 ALA HB H 1.45 0.01 1 - 373 67 VAL H H 8.06 0.01 1 - 374 67 VAL HA H 3.88 0.01 1 - 375 67 VAL HB H 2.21 0.01 1 - 376 67 VAL HG1 H 0.88 0.01 1 - 377 67 VAL HG2 H 1.18 0.01 1 - 378 68 ILE H H 8.33 0.01 1 - 379 68 ILE HA H 3.63 0.01 1 - 380 68 ILE HB H 2.04 0.01 1 - 381 68 ILE HG12 H 1.93 0.01 1 - 382 68 ILE HG13 H 1.93 0.01 1 - 383 68 ILE HG2 H 0.97 0.01 1 - 384 68 ILE HD1 H 0.88 0.01 1 - 385 69 ALA H H 7.71 0.01 1 - 386 69 ALA HA H 4.24 0.01 1 - 387 69 ALA HB H 1.57 0.01 1 - 388 70 TRP H H 8.38 0.01 1 - 389 70 TRP HA H 4.53 0.01 1 - 390 70 TRP HB2 H 3.69 0.01 1 - 391 70 TRP HB3 H 3.42 0.01 1 - 392 70 TRP HD1 H 7.36 0.01 1 - 393 70 TRP HE1 H 10.31 0.01 1 - 394 70 TRP HE3 H 7.89 0.01 1 - 395 70 TRP HZ2 H 7.68 0.01 1 - 396 70 TRP HZ3 H 6.79 0.01 1 - 397 70 TRP HH2 H 7.37 0.01 1 - - stop_ - -save_ - - -save_ambiguous_atom_definitions_lys60_61 - _Saveframe_category ambiguous_chemical_shift_definitions - - - loop_ - _Chemical_shift_ambiguity_ID - _Mol_system_component_name - _Assigned_chemical_shift_label - _Atom_shift_assign_ID - - 1 bacteriocin_cAS48 $assigned_chemical_shifts_one 324 - 1 bacteriocin_cAS48 $assigned_chemical_shifts_one 334 - 2 bacteriocin_cAS48 $assigned_chemical_shifts_one 325 - 2 bacteriocin_cAS48 $assigned_chemical_shifts_one 335 - 3 bacteriocin_cAS48 $assigned_chemical_shifts_one 326 - 3 bacteriocin_cAS48 $assigned_chemical_shifts_one 336 - 4 bacteriocin_cAS48 $assigned_chemical_shifts_one 327 - 4 bacteriocin_cAS48 $assigned_chemical_shifts_one 337 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr4115.str.corr b/train_model/shifts/bmr4115.str.corr deleted file mode 100644 index b54991f..0000000 --- a/train_model/shifts/bmr4115.str.corr +++ /dev/null @@ -1,1335 +0,0 @@ -data_4115 - -#Corrected using PDB structure: 2GYKE -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 62 D CB 139.51 39.90 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -# 48 S H 10.96 8.26 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.08 1.08 1.35 N/A -1.01 -0.21 -# -#bmr4115.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr4115.str file): -#HA CA CB CO N HN -#N/A +1.21 +1.21 N/A -1.01 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.02 +/-0.19 +/-0.20 N/A +/-0.37 +/-0.06 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.916 0.981 0.786 N/A 0.824 0.630 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.108 0.876 0.882 N/A 1.665 0.250 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Assignment of 1H, 13C and 15N Signals of the Inhibitor Protein Im9 Bound to the -DNase Domain of Colicin E9 -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Boetzel Ruth . . - 2 Czisch Michael . . - 3 MacDonald Colin J. . - 4 Kaptein Robert . . - 5 Hemmings Andrew . . - 6 James Richard . . - 7 Kleanthous Colin . . - 8 Moore Geoffrey R. . - - stop_ - - _BMRB_accession_number 4115 - _BMRB_flat_file_name bmr4115.str - _Entry_type update - _Submission_date 1998-03-04 - _Accession_date 1998-03-04 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details -; -The data reported here represents the immunity protein Im9 -residues 1-86) bound to colicin E9 DNase. - -This study reports 1H, 13C and 15N chemical shifts for backbone and -sidechains obtained from triple-resonance data. -; - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 449 - '13C chemical shifts' 254 - '15N chemical shifts' 81 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2000-03-27 update author . - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full -; - -Boetzel, R., Czisch, M., MacDonald, C. J., Kaptein, R., Hemmings, A., -James, R., Kleanthous, C., and Moore, G. R., "Assignment of 1H, 13C -and 15N Signals of the Inhibitor Protein Im9 Bound to the DNase -Domain of Colicin E9," J. Biomol. NMR 12, 567-568 (1998). -; - _Citation_title -; -Assignment of 1H, 13C and 15N Signals of the Inhibitor Protein Im9 Bound to the -DNase Domain of Colicin E9 -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code 99109973 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Boetzel Ruth . . - 2 Czisch Michael . . - 3 MacDonald Colin J. . - 4 Kaptein Robert . . - 5 Hemmings Andrew . . - 6 James Richard . . - 7 Kleanthous Colin . . - 8 Moore Geoffrey R. . - - stop_ - - _Journal_abbreviation 'J. Biomol. NMR' - _Journal_volume 12 - _Journal_issue 4 - _Page_first 567 - _Page_last 568 - _Year 1998 - - loop_ - _Keyword - - NMR - 'nuclear magnetic resonance' - protein - 'resonance assignments' - 'immunity protein' - colicin - 'secondary structure' - 'protein-protein interaction' - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_IM9_E9-complex - _Saveframe_category molecular_system - - _Mol_system_name 'IM9 E9-complex' - _Abbreviation_common 'IM9 E9' - - loop_ - _Mol_system_component_name - _Mol_label - - IM9 $IM9 - E9 $E9 - - stop_ - - _System_physical_state native - _System_oligomer_state dimer - _System_type complex - _System_paramagnetic no - _System_thiol_state 'not reported' - _Details -; - colicin E9 immunity protein Im9 bound to colicin E9 DNase domain' -; - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1EMV "A Chain A, Crystal Structure Of Colicin E9 Dnase Domain With Its Cognate Immunity Protein Im9 (1.7 Angstroms)" . - PDB 1IMQ "Colicin E9 Immunity Protein Im9, Nmr, Minimized Average Structure" . - PDB 1E0H "A Chain A, Inhibitor Protein Im9 Bound To Its Partner E9 Dnase" . - PDB 1IMP "Colicin E9 Immunity Protein Im9, Nmr, 21 Structures" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_IM9 - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common IM9 - _Name_variant . - _Abbreviation_common IM9 - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 86 - _Mol_residue_sequence -; -MELKHSISDYTEAEFLQLVT -TICNADTSSEEELVKLVTHF -EEMTEHPSGSDLIYYPKEGD -DDSPSGIVNTVKQWRAANGK -SGFKQG -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 GLU 3 LEU 4 LYS 5 HIS - 6 SER 7 ILE 8 SER 9 ASP 10 TYR - 11 THR 12 GLU 13 ALA 14 GLU 15 PHE - 16 LEU 17 GLN 18 LEU 19 VAL 20 THR - 21 THR 22 ILE 23 CYS 24 ASN 25 ALA - 26 ASP 27 THR 28 SER 29 SER 30 GLU - 31 GLU 32 GLU 33 LEU 34 VAL 35 LYS - 36 LEU 37 VAL 38 THR 39 HIS 40 PHE - 41 GLU 42 GLU 43 MET 44 THR 45 GLU - 46 HIS 47 PRO 48 SER 49 GLY 50 SER - 51 ASP 52 LEU 53 ILE 54 TYR 55 TYR - 56 PRO 57 LYS 58 GLU 59 GLY 60 ASP - 61 ASP 62 ASP 63 SER 64 PRO 65 SER - 66 GLY 67 ILE 68 VAL 69 ASN 70 THR - 71 VAL 72 LYS 73 GLN 74 TRP 75 ARG - 76 ALA 77 ALA 78 ASN 79 GLY 80 LYS - 81 SER 82 GLY 83 PHE 84 LYS 85 GLN - 86 GLY - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-01 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1E0H "A Chain A, Inhibitor Protein Im9 Bound ToIts Partner E9 Dnase" 100.00 86 100 100 10e-44 - PDB 1EMV "A Chain A, Crystal Structure Of Colicin E9Dnase Domain With Its Cognate Immunity Protein Im9 (1.7Angstroms)" 100.00 86 100 100 3e-44 - PDB 1IMP "Colicin E9 Immunity Protein Im9, Nmr, 21Structures" 100.00 86 100 100 10e-44 - PDB 1IMQ "Colicin E9 Immunity Protein Im9, Nmr,Minimized Average Structure" 100.00 86 100 100 3e-44 - PDB 1FR2 "A Chain A, Crystal Structure Of The E9 DnaseDomain With A Mutant Immunity Protein Im9(E41a)" 100.00 86 99 99 10e-44 - PDB 1BXI "A Chain A, Crystal Structure Of TheEscherichia Coli Colicin E9 Dnase Domain With ItsCognate Immunity Protein Im9" 100.00 86 98 99 1e-42 - EMBL CAA33863.1 "E9 immunity protein (86 AA) [PlasmidColE9-J]" 100.00 86 100 100 3e-44 - GenBank AAA23076.1 "E9imm peptide" 100.00 86 99 100 10e-44 - PIR A32535 "colicin E9 immunity protein - Escherichiacoli plasmid ColE9-J" 100.00 86 99 100 10e-44 - SWISS-PROT P13479 "IMM9_ECOLI Colicin E9 immunity protein(ImmE9) (Microcin E9 immunity protein)" 100.00 86 100 100 3e-44 - - stop_ - -save_ - - -save_E9 - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common E9 - _Name_variant . - _Abbreviation_common E9 - _Residue_count ? - _Mol_residue_sequence ? - - loop_ - _Residue_seq_code - _Residue_label - - ? ? - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - _Strain - - $IM9 'E.coli' 562 Eubacteria . Escherichia coli . - $E9 'E.coli' 562 Eubacteria . Escherichia coli . - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - - $IM9 'recombinant technology' 'E. coli' Escherichia coli JM1 - $E9 'recombinant technology' 'E. coli' Escherichia coli JM1 - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $IM9 1.2 mM '[U-100% 15N; U-100% 13C]' - $E9 1.3 mM '[U-100% 15N; U-100% 13C]' - H2O 90 % . - D2O 10 % . - - stop_ - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer_one - _Saveframe_category NMR_spectrometer - - _Manufacturer ? - _Model . - _Field_strength 500 - -save_ - - -save_NMR_spectrometer_two - _Saveframe_category NMR_spectrometer - - _Manufacturer ? - _Model . - _Field_strength 600 - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 6.2 . na - temperature 298 . K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _Indirect_shift_ratio - - dioxane H 1 'methylene protons' ppm 3.77 internal direct . - . C 13 . . . . . . - DSS N 15 'methyl protons' ppm 0.00 . indirect 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_assigned_chemical_shifts_one - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample - - stop_ - - _Sample_conditions_label $sample_conditions - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name IM9 - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 MET HA H 4.08 . 1 - 2 1 MET CA C 54.78 . 1 - 3 1 MET HB2 H 2.19 . 1 - 4 1 MET HB3 H 2.19 . 1 - 5 1 MET CB C 33.68 . 1 - 6 1 MET HG2 H 2.56 . 1 - 7 1 MET HG3 H 2.56 . 1 - 8 1 MET CG C 30.30 . 1 - 9 1 MET HE H 1.47 . 1 - 10 1 MET CE C 17.85 . 1 - 11 2 GLU HA H 4.42 . 1 - 12 2 GLU CA C 55.50 . 1 - 13 2 GLU HB2 H 2.03 . 1 - 14 2 GLU HB3 H 1.96 . 1 - 15 2 GLU CB C 29.88 . 1 - 16 2 GLU HG2 H 2.34 . 1 - 17 2 GLU HG3 H 2.22 . 1 - 18 3 LEU H H 8.45 . 1 - 19 3 LEU N N 124.10 . 1 - 20 3 LEU HA H 4.45 . 1 - 21 3 LEU CA C 54.15 . 1 - 22 3 LEU HB2 H 1.60 . 1 - 23 3 LEU HB3 H 0.93 . 1 - 24 3 LEU CB C 40.91 . 1 - 25 3 LEU HG H 1.55 . 1 - 26 3 LEU CG C 26.08 . 1 - 27 3 LEU HD1 H 0.67 . 1 - 28 3 LEU HD2 H 0.58 . 1 - 29 3 LEU CD1 C 24.32 . 1 - 30 3 LEU CD2 C 21.71 . 1 - 31 4 LYS H H 7.80 . 1 - 32 4 LYS N N 121.33 . 1 - 33 4 LYS HA H 4.36 . 1 - 34 4 LYS CA C 54.81 . 1 - 35 4 LYS HB2 H 1.99 . 1 - 36 4 LYS HB3 H 1.33 . 1 - 37 4 LYS CB C 33.01 . 1 - 38 4 LYS HG2 H 1.55 . 1 - 39 4 LYS HG3 H 1.55 . 1 - 40 4 LYS CG C 24.50 . 1 - 41 4 LYS HD2 H 1.24 . 1 - 42 4 LYS HD3 H 0.67 . 1 - 43 4 LYS CD C 28.53 . 1 - 44 4 LYS HE2 H 2.77 . 1 - 45 4 LYS HE3 H 2.77 . 1 - 46 4 LYS CE C 41.57 . 1 - 47 5 HIS H H 8.75 . 1 - 48 5 HIS N N 115.31 . 1 - 49 5 HIS HA H 4.71 . 1 - 50 5 HIS CA C 57.03 . 1 - 51 5 HIS HB2 H 3.38 . 1 - 52 5 HIS HB3 H 3.21 . 1 - 53 5 HIS CB C 30.38 . 1 - 54 6 SER H H 7.97 . 1 - 55 6 SER N N 113.00 . 1 - 56 6 SER HA H 4.76 . 1 - 57 6 SER CA C 57.19 . 1 - 58 6 SER HB2 H 3.94 . 1 - 59 6 SER HB3 H 3.71 . 1 - 60 6 SER CB C 65.10 . 1 - 61 7 ILE H H 9.37 . 1 - 62 7 ILE N N 126.19 . 1 - 63 7 ILE HA H 4.12 . 1 - 64 7 ILE CA C 65.26 . 1 - 65 7 ILE HB H 1.69 . 1 - 66 7 ILE CB C 36.53 . 1 - 67 7 ILE HG12 H 0.91 . 1 - 68 7 ILE HG13 H 0.89 . 1 - 69 7 ILE CG1 C 30.25 . 1 - 70 7 ILE HG2 H 0.54 . 1 - 71 7 ILE CG2 C 14.95 . 1 - 72 7 ILE HD1 H -0.10 . 1 - 73 7 ILE CD1 C 13.00 . 1 - 74 8 SER H H 7.55 . 1 - 75 8 SER N N 112.31 . 1 - 76 8 SER HA H 4.82 . 1 - 77 8 SER CA C 58.29 . 1 - 78 8 SER HB2 H 4.03 . 1 - 79 8 SER HB3 H 3.92 . 1 - 80 8 SER CB C 63.04 . 1 - 81 9 ASP H H 7.94 . 1 - 82 9 ASP N N 117.97 . 1 - 83 9 ASP HA H 4.85 . 1 - 84 9 ASP CA C 54.48 . 1 - 85 9 ASP HB2 H 2.90 . 1 - 86 9 ASP HB3 H 2.78 . 1 - 87 9 ASP CB C 42.55 . 1 - 88 10 TYR H H 8.31 . 1 - 89 10 TYR N N 119.71 . 1 - 90 10 TYR HA H 4.95 . 1 - 91 10 TYR CA C 58.35 . 1 - 92 10 TYR HB2 H 3.57 . 1 - 93 10 TYR HB3 H 3.57 . 1 - 94 10 TYR CB C 39.92 . 1 - 95 10 TYR HD1 H 7.45 . 1 - 96 10 TYR HD2 H 7.45 . 1 - 97 10 TYR HE1 H 7.03 . 1 - 98 10 TYR HE2 H 7.03 . 1 - 99 11 THR H H 8.95 . 1 - 100 11 THR N N 111.73 . 1 - 101 11 THR HA H 5.06 . 1 - 102 11 THR CA C 60.57 . 1 - 103 11 THR HB H 4.75 . 1 - 104 11 THR CB C 70.21 . 1 - 105 11 THR HG2 H 1.32 . 1 - 106 11 THR CG2 C 21.59 . 1 - 107 12 GLU H H 9.34 . 1 - 108 12 GLU N N 123.87 . 1 - 109 12 GLU HA H 2.47 . 1 - 110 12 GLU CA C 59.99 . 1 - 111 12 GLU HB2 H 2.16 . 1 - 112 12 GLU HB3 H 1.98 . 1 - 113 12 GLU CB C 28.98 . 1 - 114 12 GLU HG2 H 2.06 . 1 - 115 12 GLU HG3 H 1.84 . 1 - 116 12 GLU CG C 35.59 . 1 - 117 13 ALA H H 8.41 . 1 - 118 13 ALA N N 118.42 . 1 - 119 13 ALA HA H 4.11 . 1 - 120 13 ALA CA C 54.81 . 1 - 121 13 ALA HB H 1.47 . 1 - 122 13 ALA CB C 17.92 . 1 - 123 14 GLU H H 8.04 . 1 - 124 14 GLU N N 118.90 . 1 - 125 14 GLU HA H 4.16 . 1 - 126 14 GLU CA C 58.51 . 1 - 127 14 GLU HB2 H 2.77 . 1 - 128 14 GLU HB3 H 2.39 . 1 - 129 14 GLU CB C 31.19 . 1 - 130 14 GLU HG2 H 2.58 . 1 - 131 14 GLU HG3 H 2.43 . 1 - 132 14 GLU CG C 36.82 . 1 - 133 15 PHE H H 8.82 . 1 - 134 15 PHE N N 123.41 . 1 - 135 15 PHE HA H 3.92 . 1 - 136 15 PHE CA C 62.05 . 1 - 137 15 PHE HB2 H 2.91 . 1 - 138 15 PHE HB3 H 2.70 . 1 - 139 15 PHE CB C 40.33 . 1 - 140 15 PHE HD1 H 6.73 . 1 - 141 15 PHE HD2 H 6.73 . 1 - 142 15 PHE HE1 H 6.86 . 1 - 143 15 PHE HE2 H 6.86 . 1 - 144 16 LEU H H 9.08 . 1 - 145 16 LEU N N 119.36 . 1 - 146 16 LEU HA H 3.97 . 1 - 147 16 LEU CA C 57.94 . 1 - 148 16 LEU HB2 H 2.97 . 1 - 149 16 LEU HB3 H 1.68 . 1 - 150 16 LEU CB C 40.66 . 1 - 151 16 LEU HG H 1.52 . 1 - 152 16 LEU CG C 26.91 . 1 - 153 16 LEU HD1 H 0.98 . 1 - 154 16 LEU HD2 H 0.86 . 1 - 155 16 LEU CD1 C 24.97 . 1 - 156 16 LEU CD2 C 23.19 . 1 - 157 17 GLN H H 7.97 . 1 - 158 17 GLN N N 122.04 . 1 - 159 17 GLN HA H 4.08 . 1 - 160 17 GLN CA C 59.00 . 1 - 161 17 GLN HB2 H 2.33 . 1 - 162 17 GLN HB3 H 2.33 . 1 - 163 17 GLN CB C 27.33 . 1 - 164 17 GLN HG2 H 2.50 . 1 - 165 17 GLN HG3 H 2.50 . 1 - 166 17 GLN CG C 33.27 . 1 - 167 18 LEU H H 7.57 . 1 - 168 18 LEU N N 122.95 . 1 - 169 18 LEU HA H 4.10 . 1 - 170 18 LEU CA C 58.59 . 1 - 171 18 LEU HB2 H 1.87 . 1 - 172 18 LEU HB3 H 1.61 . 1 - 173 18 LEU CB C 40.49 . 1 - 174 18 LEU HG H 1.44 . 1 - 175 18 LEU CG C 27.38 . 1 - 176 18 LEU HD1 H 0.74 . 1 - 177 18 LEU HD2 H 1.09 . 1 - 178 18 LEU CD1 C 25.52 . 1 - 179 18 LEU CD2 C 24.39 . 1 - 180 19 VAL H H 8.31 . 1 - 181 19 VAL N N 117.40 . 1 - 182 19 VAL HA H 3.20 . 1 - 183 19 VAL CA C 66.70 . 1 - 184 19 VAL HB H 1.95 . 1 - 185 19 VAL CB C 31.77 . 1 - 186 19 VAL HG1 H 0.91 . 1 - 187 19 VAL CG1 C 26.07 . 1 - 188 19 VAL HG2 H 0.76 . 1 - 189 19 VAL CG2 C 24.32 . 1 - 190 20 THR H H 8.74 . 1 - 191 20 THR N N 118.20 . 1 - 192 20 THR HA H 3.91 . 1 - 193 20 THR CA C 67.23 . 1 - 194 20 THR HB H 4.17 . 1 - 195 20 THR CB C 68.55 . 1 - 196 20 THR HG2 H 1.19 . 1 - 197 20 THR CG2 C 21.02 . 1 - 198 21 THR H H 8.13 . 1 - 199 21 THR N N 119.01 . 1 - 200 21 THR HA H 3.94 . 1 - 201 21 THR CA C 68.22 . 1 - 202 21 THR HB H 4.55 . 1 - 203 21 THR CB C 68.79 . 1 - 204 22 ILE H H 7.77 . 1 - 205 22 ILE N N 119.71 . 1 - 206 22 ILE HA H 3.42 . 1 - 207 22 ILE CA C 65.50 . 1 - 208 22 ILE HB H 1.81 . 1 - 209 22 ILE CB C 37.94 . 1 - 210 22 ILE HG12 H 1.85 . 1 - 211 22 ILE CG1 C 29.06 . 1 - 212 22 ILE HG2 H 0.70 . 1 - 213 22 ILE CG2 C 18.33 . 1 - 214 22 ILE HD1 H 0.58 . 1 - 215 22 ILE CD1 C 13.77 . 1 - 216 23 CYS H H 8.97 . 1 - 217 23 CYS N N 119.82 . 1 - 218 23 CYS HA H 3.78 . 1 - 219 23 CYS CA C 64.02 . 1 - 220 23 CYS HB2 H 3.04 . 1 - 221 23 CYS HB3 H 2.62 . 1 - 222 23 CYS CB C 27.00 . 1 - 223 24 ASN H H 7.75 . 1 - 224 24 ASN N N 112.19 . 1 - 225 24 ASN HA H 4.72 . 1 - 226 24 ASN CA C 52.26 . 1 - 227 24 ASN HB2 H 3.00 . 1 - 228 24 ASN HB3 H 2.72 . 1 - 229 24 ASN CB C 38.44 . 1 - 230 25 ALA H H 8.59 . 1 - 231 25 ALA N N 124.57 . 1 - 232 25 ALA HA H 4.02 . 1 - 233 25 ALA CA C 52.29 . 1 - 234 25 ALA HB H 1.54 . 1 - 235 25 ALA CB C 15.60 . 1 - 236 26 ASP H H 8.59 . 1 - 237 26 ASP N N 119.67 . 1 - 238 26 ASP HA H 4.94 . 1 - 239 26 ASP CA C 53.01 . 1 - 240 26 ASP HB2 H 3.07 . 1 - 241 26 ASP HB3 H 2.40 . 1 - 242 26 ASP CB C 39.59 . 1 - 243 27 THR H H 9.22 . 1 - 244 27 THR N N 107.80 . 1 - 245 27 THR HA H 4.78 . 1 - 246 27 THR CA C 59.11 . 1 - 247 27 THR HB H 4.59 . 1 - 248 27 THR CB C 71.44 . 1 - 249 27 THR HG2 H 0.99 . 1 - 250 27 THR CG2 C 22.13 . 1 - 251 28 SER H H 9.22 . 1 - 252 28 SER N N 116.01 . 1 - 253 28 SER HA H 4.59 . 1 - 254 28 SER CA C 59.29 . 1 - 255 28 SER HB2 H 4.16 . 1 - 256 28 SER HB3 H 4.07 . 1 - 257 28 SER CB C 63.38 . 1 - 258 29 SER H H 7.37 . 1 - 259 29 SER N N 111.84 . 1 - 260 29 SER HA H 4.66 . 1 - 261 29 SER CA C 56.87 . 1 - 262 29 SER HB2 H 4.27 . 1 - 263 29 SER HB3 H 4.11 . 1 - 264 29 SER CB C 66.24 . 1 - 265 30 GLU H H 8.86 . 1 - 266 30 GLU N N 126.30 . 1 - 267 30 GLU CA C 58.69 . 1 - 268 30 GLU CB C 30.80 . 1 - 269 31 GLU H H 8.84 . 1 - 270 31 GLU N N 118.20 . 1 - 271 31 GLU HA H 3.93 . 1 - 272 31 GLU CA C 59.58 . 1 - 273 31 GLU HB2 H 2.11 . 1 - 274 31 GLU HB3 H 2.13 . 1 - 275 31 GLU CB C 28.73 . 1 - 276 31 GLU HG2 H 2.05 . 1 - 277 31 GLU HG3 H 1.82 . 1 - 278 31 GLU CG C 35.76 . 1 - 279 32 GLU H H 7.95 . 1 - 280 32 GLU N N 118.78 . 1 - 281 32 GLU HA H 4.04 . 1 - 282 32 GLU CA C 58.82 . 1 - 283 32 GLU HB2 H 2.21 . 1 - 284 32 GLU HB3 H 2.13 . 1 - 285 32 GLU CB C 30.24 . 1 - 286 32 GLU HG2 H 2.26 . 1 - 287 32 GLU HG3 H 2.26 . 1 - 288 32 GLU CG C 36.17 . 1 - 289 33 LEU H H 7.37 . 1 - 290 33 LEU N N 120.75 . 1 - 291 33 LEU HA H 4.26 . 1 - 292 33 LEU CA C 58.12 . 1 - 293 33 LEU HB2 H 1.87 . 1 - 294 33 LEU HB3 H 1.61 . 1 - 295 33 LEU CB C 40.26 . 1 - 296 33 LEU HG H 1.44 . 1 - 297 33 LEU CG C 27.52 . 1 - 298 33 LEU HD1 H 0.74 . 1 - 299 33 LEU HD2 H 1.22 . 1 - 300 33 LEU CD1 C 25.43 . 1 - 301 33 LEU CD2 C 24.46 . 1 - 302 34 VAL H H 8.80 . 1 - 303 34 VAL N N 119.01 . 1 - 304 34 VAL HA H 3.74 . 1 - 305 34 VAL CA C 67.67 . 1 - 306 34 VAL HB H 2.28 . 1 - 307 34 VAL CB C 31.37 . 1 - 308 34 VAL HG1 H 1.07 . 1 - 309 34 VAL CG1 C 25.03 . 1 - 310 34 VAL HG2 H 1.10 . 1 - 311 34 VAL CG2 C 21.59 . 1 - 312 35 LYS H H 8.34 . 1 - 313 35 LYS N N 121.79 . 1 - 314 35 LYS HA H 4.16 . 1 - 315 35 LYS CA C 59.88 . 1 - 316 35 LYS HB2 H 2.10 . 1 - 317 35 LYS HB3 H 2.10 . 1 - 318 35 LYS CB C 31.77 . 1 - 319 35 LYS HG2 H 1.43 . 1 - 320 35 LYS HG3 H 1.71 . 1 - 321 35 LYS CG C 24.91 . 1 - 322 35 LYS HD2 H 1.78 . 1 - 323 35 LYS HD3 H 1.78 . 1 - 324 35 LYS CD C 29.00 . 1 - 325 35 LYS HE2 H 2.98 . 1 - 326 35 LYS HE3 H 2.98 . 1 - 327 35 LYS CE C 41.45 . 1 - 328 36 LEU H H 8.37 . 1 - 329 36 LEU N N 117.86 . 1 - 330 36 LEU HA H 4.25 . 1 - 331 36 LEU CA C 58.02 . 1 - 332 36 LEU HB2 H 2.19 . 1 - 333 36 LEU HB3 H 1.51 . 1 - 334 36 LEU CB C 41.65 . 1 - 335 36 LEU HG H 2.11 . 1 - 336 36 LEU CG C 26.21 . 1 - 337 36 LEU HD1 H 0.90 . 1 - 338 36 LEU HD2 H 0.91 . 1 - 339 36 LEU CD1 C 25.66 . 1 - 340 36 LEU CD2 C 22.35 . 1 - 341 37 VAL H H 8.89 . 1 - 342 37 VAL N N 121.49 . 1 - 343 37 VAL HA H 3.48 . 1 - 344 37 VAL CA C 67.41 . 1 - 345 37 VAL HB H 2.22 . 1 - 346 37 VAL CB C 31.53 . 1 - 347 37 VAL HG1 H 0.94 . 1 - 348 37 VAL CG1 C 22.60 . 1 - 349 37 VAL HG2 H 0.87 . 1 - 350 37 VAL CG2 C 21.47 . 1 - 351 38 THR H H 8.82 . 1 - 352 38 THR N N 117.86 . 1 - 353 38 THR HA H 4.11 . 1 - 354 38 THR CA C 67.89 . 1 - 355 38 THR HB H 4.27 . 1 - 356 38 THR CB C 68.47 . 1 - 357 39 HIS H H 8.42 . 1 - 358 39 HIS N N 121.33 . 1 - 359 39 HIS HA H 4.58 . 1 - 360 39 HIS CA C 59.83 . 1 - 361 39 HIS HB2 H 3.73 . 1 - 362 39 HIS HB3 H 3.33 . 1 - 363 39 HIS CB C 28.35 . 1 - 364 40 PHE H H 9.07 . 1 - 365 40 PHE N N 119.82 . 1 - 366 40 PHE HA H 3.85 . 1 - 367 40 PHE CA C 62.55 . 1 - 368 40 PHE HB2 H 3.82 . 1 - 369 40 PHE HB3 H 2.80 . 1 - 370 40 PHE CB C 38.29 . 1 - 371 40 PHE HD1 H 6.88 . 1 - 372 40 PHE HD2 H 6.88 . 1 - 373 40 PHE HE1 H 7.12 . 1 - 374 40 PHE HE2 H 7.12 . 1 - 375 41 GLU H H 8.85 . 1 - 376 41 GLU N N 121.56 . 1 - 377 41 GLU HA H 3.65 . 1 - 378 41 GLU CA C 60.57 . 1 - 379 41 GLU HB2 H 2.72 . 1 - 380 41 GLU HB3 H 2.21 . 1 - 381 41 GLU CB C 29.88 . 1 - 382 41 GLU HG2 H 3.03 . 1 - 383 41 GLU HG3 H 1.94 . 1 - 384 41 GLU CG C 37.06 . 1 - 385 42 GLU H H 8.45 . 1 - 386 42 GLU N N 120.17 . 1 - 387 42 GLU HA H 4.02 . 1 - 388 42 GLU CA C 58.43 . 1 - 389 42 GLU HB2 H 2.28 . 1 - 390 42 GLU HB3 H 2.10 . 1 - 391 42 GLU CB C 29.55 . 1 - 392 42 GLU HG2 H 2.86 . 1 - 393 42 GLU HG3 H 2.63 . 1 - 394 42 GLU CG C 36.05 . 1 - 395 43 MET H H 8.77 . 1 - 396 43 MET N N 114.16 . 1 - 397 43 MET HA H 4.52 . 1 - 398 43 MET CA C 55.39 . 1 - 399 43 MET CB C 35.89 . 1 - 400 43 MET CG C 32.85 . 1 - 401 44 THR H H 7.96 . 1 - 402 44 THR N N 105.37 . 1 - 403 44 THR HA H 3.55 . 1 - 404 44 THR CA C 65.26 . 1 - 405 44 THR HB H 3.72 . 1 - 406 44 THR CB C 69.54 . 1 - 407 44 THR HG2 H 0.75 . 1 - 408 44 THR CG2 C 19.03 . 1 - 409 45 GLU H H 7.45 . 1 - 410 45 GLU N N 110.92 . 1 - 411 45 GLU HA H 3.89 . 1 - 412 45 GLU CA C 57.28 . 1 - 413 45 GLU HB2 H 2.53 . 1 - 414 45 GLU HB3 H 2.42 . 1 - 415 45 GLU CB C 28.73 . 1 - 416 45 GLU HG2 H 2.22 . 1 - 417 45 GLU HG3 H 2.14 . 1 - 418 45 GLU CG C 37.48 . 1 - 419 46 HIS H H 7.40 . 1 - 420 46 HIS N N 119.48 . 1 - 421 46 HIS HA H 3.05 . 1 - 422 46 HIS CA C 55.20 . 1 - 423 46 HIS HB2 H 2.70 . 1 - 424 46 HIS HB3 H 2.07 . 1 - 425 46 HIS CB C 31.32 . 1 - 426 47 PRO HA H 4.28 . 1 - 427 47 PRO CA C 64.68 . 1 - 428 47 PRO HB2 H 2.34 . 1 - 429 47 PRO HB3 H 1.96 . 1 - 430 47 PRO CB C 31.77 . 1 - 431 47 PRO HG2 H 1.93 . 1 - 432 47 PRO HG3 H 1.75 . 1 - 433 47 PRO CG C 26.51 . 1 - 434 47 PRO HD2 H 3.06 . 1 - 435 47 PRO HD3 H 1.47 . 1 - 436 47 PRO CD C 50.18 . 1 - 437 48 SER H H 11.17 . 1 - 438 48 SER N N 118.20 . 1 - 439 48 SER HA H 4.54 . 1 - 440 48 SER CA C 60.18 . 1 - 441 48 SER HB2 H 3.96 . 1 - 442 48 SER HB3 H 3.87 . 1 - 443 48 SER CB C 63.04 . 1 - 444 49 GLY H H 8.07 . 1 - 445 49 GLY N N 105.83 . 1 - 446 49 GLY HA2 H 4.05 . 1 - 447 49 GLY HA3 H 3.86 . 1 - 448 49 GLY CA C 46.90 . 1 - 449 50 SER H H 10.07 . 1 - 450 50 SER N N 121.79 . 1 - 451 50 SER HA H 4.25 . 1 - 452 50 SER CA C 62.46 . 1 - 453 50 SER HB2 H 4.06 . 1 - 454 50 SER HB3 H 4.43 . 1 - 455 50 SER CB C 62.87 . 1 - 456 51 ASP H H 8.83 . 1 - 457 51 ASP N N 125.38 . 1 - 458 51 ASP HA H 4.63 . 1 - 459 51 ASP CA C 57.28 . 1 - 460 51 ASP HB2 H 3.28 . 1 - 461 51 ASP HB3 H 2.96 . 1 - 462 51 ASP CB C 38.44 . 1 - 463 52 LEU H H 7.59 . 1 - 464 52 LEU N N 114.97 . 1 - 465 52 LEU HA H 3.86 . 1 - 466 52 LEU CA C 57.10 . 1 - 467 52 LEU HB2 H 1.67 . 1 - 468 52 LEU HB3 H 1.33 . 1 - 469 52 LEU CB C 43.21 . 1 - 470 52 LEU HG H 1.49 . 1 - 471 52 LEU CG C 26.13 . 1 - 472 52 LEU HD1 H 0.40 . 1 - 473 52 LEU HD2 H 0.44 . 1 - 474 52 LEU CD1 C 24.62 . 1 - 475 52 LEU CD2 C 22.13 . 1 - 476 53 ILE H H 6.71 . 1 - 477 53 ILE N N 109.99 . 1 - 478 53 ILE HA H 3.48 . 1 - 479 53 ILE CA C 61.56 . 1 - 480 53 ILE HB H 1.10 . 1 - 481 53 ILE CB C 39.18 . 1 - 482 53 ILE HG12 H 0.83 . 1 - 483 53 ILE HG13 H 0.19 . 1 - 484 53 ILE CG1 C 27.70 . 1 - 485 53 ILE HG2 H -0.28 . 1 - 486 53 ILE CG2 C 15.78 . 1 - 487 53 ILE HD1 H -0.25 . 1 - 488 53 ILE CD1 C 12.70 . 1 - 489 54 TYR H H 7.36 . 1 - 490 54 TYR N N 114.97 . 1 - 491 54 TYR HA H 4.36 . 1 - 492 54 TYR CA C 60.65 . 1 - 493 54 TYR HB2 H 2.70 . 1 - 494 54 TYR HB3 H 2.73 . 1 - 495 54 TYR CB C 41.81 . 1 - 496 54 TYR HD1 H 6.64 . 1 - 497 54 TYR HD2 H 6.80 . 1 - 498 54 TYR HE1 H 5.32 . 1 - 499 54 TYR HE2 H 6.20 . 1 - 500 54 TYR CD1 C 131.67 . 1 - 501 54 TYR CD2 C 133.14 . 1 - 502 54 TYR CE1 C 116.57 . 1 - 503 54 TYR CE2 C 117.41 . 1 - 504 55 TYR H H 8.70 . 1 - 505 55 TYR N N 115.31 . 1 - 506 55 TYR HA H 4.84 . 1 - 507 55 TYR CA C 56.12 . 1 - 508 55 TYR HB2 H 3.21 . 1 - 509 55 TYR HB3 H 2.49 . 1 - 510 55 TYR CB C 39.22 . 1 - 511 55 TYR HD1 H 6.58 . 1 - 512 55 TYR HD2 H 7.23 . 1 - 513 56 PRO HA H 4.41 . 1 - 514 56 PRO CA C 62.25 . 1 - 515 56 PRO HB2 H 2.25 . 1 - 516 56 PRO HB3 H 2.04 . 1 - 517 56 PRO CB C 32.19 . 1 - 518 56 PRO HG2 H 2.14 . 1 - 519 56 PRO HG3 H 1.88 . 1 - 520 56 PRO CG C 26.45 . 1 - 521 56 PRO HD2 H 3.51 . 1 - 522 56 PRO HD3 H 3.02 . 1 - 523 56 PRO CD C 50.04 . 1 - 524 57 LYS H H 8.68 . 1 - 525 57 LYS N N 121.56 . 1 - 526 57 LYS HA H 4.37 . 1 - 527 57 LYS CA C 54.90 . 1 - 528 57 LYS HB2 H 1.88 . 1 - 529 57 LYS HB3 H 1.88 . 1 - 530 57 LYS CB C 32.35 . 1 - 531 57 LYS HG2 H 1.62 . 1 - 532 57 LYS HG3 H 1.62 . 1 - 533 57 LYS CG C 24.32 . 1 - 534 57 LYS HD2 H 1.82 . 1 - 535 57 LYS HD3 H 1.82 . 1 - 536 57 LYS CD C 28.41 . 1 - 537 57 LYS HE2 H 3.14 . 1 - 538 57 LYS HE3 H 3.14 . 1 - 539 57 LYS CE C 41.50 . 1 - 540 58 GLU H H 8.65 . 1 - 541 58 GLU N N 122.48 . 1 - 542 58 GLU HA H 4.09 . 1 - 543 58 GLU CA C 58.51 . 1 - 544 58 GLU HB2 H 2.12 . 1 - 545 58 GLU HB3 H 2.02 . 1 - 546 58 GLU CB C 28.81 . 1 - 547 58 GLU HG2 H 2.36 . 1 - 548 58 GLU HG3 H 2.36 . 1 - 549 58 GLU CG C 35.70 . 1 - 550 59 GLY H H 8.93 . 1 - 551 59 GLY N N 114.39 . 1 - 552 59 GLY HA2 H 4.32 . 1 - 553 59 GLY HA3 H 3.75 . 1 - 554 59 GLY CA C 44.85 . 1 - 555 60 ASP H H 8.14 . 1 - 556 60 ASP N N 121.56 . 1 - 557 60 ASP HA H 4.77 . 1 - 558 60 ASP CA C 53.90 . 1 - 559 60 ASP HB2 H 2.95 . 1 - 560 60 ASP HB3 H 2.69 . 1 - 561 60 ASP CB C 40.17 . 1 - 562 61 ASP H H 8.56 . 1 - 563 61 ASP N N 120.75 . 1 - 564 61 ASP HA H 4.61 . 1 - 565 61 ASP CA C 53.00 . 1 - 566 61 ASP HB2 H 2.96 . 1 - 567 61 ASP HB3 H 2.74 . 1 - 568 61 ASP CB C 40.74 . 1 - 569 62 ASP H H 8.35 . 1 - 570 62 ASP N N 124.80 . 1 - 571 62 ASP HA H 4.45 . 1 - 572 62 ASP CA C 52.51 . 1 - 573 62 ASP HB2 H 2.87 . 1 - 574 62 ASP HB3 H 2.30 . 1 - 575 62 ASP CB C 139.37 . 1 - 576 63 SER H H 8.21 . 1 - 577 63 SER N N 115.31 . 1 - 578 63 SER HA H 4.67 . 1 - 579 63 SER CA C 57.15 . 1 - 580 63 SER HB2 H 4.20 . 1 - 581 63 SER HB3 H 4.15 . 1 - 582 63 SER CB C 62.41 . 1 - 583 64 PRO HA H 4.08 . 1 - 584 64 PRO CA C 66.33 . 1 - 585 64 PRO HB2 H 2.10 . 1 - 586 64 PRO HB3 H 1.95 . 1 - 587 64 PRO CB C 31.94 . 1 - 588 64 PRO CG C 26.30 . 1 - 589 64 PRO HD2 H 3.86 . 1 - 590 64 PRO CD C 50.14 . 1 - 591 65 SER H H 8.30 . 1 - 592 65 SER N N 109.06 . 1 - 593 65 SER HA H 4.05 . 1 - 594 65 SER CA C 61.36 . 1 - 595 65 SER HB2 H 3.93 . 1 - 596 65 SER HB3 H 3.86 . 1 - 597 65 SER CB C 61.95 . 1 - 598 66 GLY H H 8.02 . 1 - 599 66 GLY N N 114.16 . 1 - 600 66 GLY HA2 H 3.77 . 1 - 601 66 GLY HA3 H 3.87 . 1 - 602 66 GLY CA C 46.58 . 1 - 603 67 ILE H H 8.81 . 1 - 604 67 ILE N N 124.57 . 1 - 605 67 ILE HA H 3.88 . 1 - 606 67 ILE CA C 65.18 . 1 - 607 67 ILE HB H 1.85 . 1 - 608 67 ILE CB C 38.19 . 1 - 609 67 ILE HG12 H 1.77 . 1 - 610 67 ILE HG13 H 0.86 . 1 - 611 67 ILE CG1 C 28.41 . 1 - 612 67 ILE HG2 H 0.86 . 1 - 613 67 ILE CG2 C 17.70 . 1 - 614 67 ILE HD1 H 0.43 . 1 - 615 67 ILE CD1 C 15.55 . 1 - 616 68 VAL H H 8.32 . 1 - 617 68 VAL N N 118.67 . 1 - 618 68 VAL HA H 3.64 . 1 - 619 68 VAL CA C 68.30 . 1 - 620 68 VAL HB H 2.39 . 1 - 621 68 VAL CB C 30.95 . 1 - 622 68 VAL HG1 H 1.30 . 1 - 623 68 VAL CG1 C 24.85 . 1 - 624 68 VAL HG2 H 1.25 . 1 - 625 68 VAL CG2 C 22.01 . 1 - 626 69 ASN H H 8.42 . 1 - 627 69 ASN N N 118.09 . 1 - 628 69 ASN HA H 4.62 . 1 - 629 69 ASN CA C 56.78 . 1 - 630 69 ASN HB2 H 3.09 . 1 - 631 69 ASN HB3 H 3.05 . 1 - 632 69 ASN CB C 38.03 . 1 - 633 70 THR H H 8.80 . 1 - 634 70 THR N N 119.59 . 1 - 635 70 THR HA H 4.18 . 1 - 636 70 THR CA C 66.96 . 1 - 637 70 THR HB H 4.39 . 1 - 638 70 THR CB C 68.30 . 1 - 639 70 THR HG2 H 1.40 . 1 - 640 70 THR CG2 C 17.32 . 1 - 641 71 VAL H H 8.67 . 1 - 642 71 VAL N N 121.44 . 1 - 643 71 VAL HA H 3.59 . 1 - 644 71 VAL CA C 68.18 . 1 - 645 71 VAL HB H 2.54 . 1 - 646 71 VAL CB C 31.61 . 1 - 647 71 VAL HG1 H 1.16 . 1 - 648 71 VAL CG1 C 23.19 . 1 - 649 71 VAL HG2 H 0.81 . 1 - 650 71 VAL CG2 C 20.41 . 1 - 651 72 LYS H H 9.20 . 1 - 652 72 LYS N N 120.17 . 1 - 653 72 LYS HA H 3.95 . 1 - 654 72 LYS CA C 59.58 . 1 - 655 72 LYS HB2 H 2.21 . 1 - 656 72 LYS CB C 33.25 . 1 - 657 72 LYS HG2 H 1.82 . 1 - 658 72 LYS HG3 H 1.66 . 1 - 659 72 LYS CG C 24.81 . 1 - 660 72 LYS HD2 H 1.95 . 1 - 661 72 LYS HD3 H 1.95 . 1 - 662 72 LYS CD C 29.78 . 1 - 663 72 LYS HE2 H 3.17 . 1 - 664 72 LYS HE3 H 3.17 . 1 - 665 72 LYS CE C 41.37 . 1 - 666 73 GLN H H 8.70 . 1 - 667 73 GLN N N 117.51 . 1 - 668 73 GLN HA H 4.23 . 1 - 669 73 GLN CA C 58.51 . 1 - 670 73 GLN HB2 H 2.35 . 1 - 671 73 GLN HB3 H 2.35 . 1 - 672 73 GLN CB C 27.88 . 1 - 673 73 GLN HG2 H 2.75 . 1 - 674 73 GLN HG3 H 2.59 . 1 - 675 73 GLN CG C 33.57 . 1 - 676 74 TRP H H 8.64 . 1 - 677 74 TRP N N 121.44 . 1 - 678 74 TRP HA H 4.32 . 1 - 679 74 TRP CA C 62.33 . 1 - 680 74 TRP HB2 H 3.66 . 1 - 681 74 TRP HB3 H 3.49 . 1 - 682 74 TRP CB C 28.65 . 1 - 683 75 ARG H H 9.10 . 1 - 684 75 ARG N N 118.44 . 1 - 685 75 ARG HA H 3.33 . 1 - 686 75 ARG CA C 60.59 . 1 - 687 75 ARG HB2 H 2.36 . 1 - 688 75 ARG HB3 H 2.82 . 1 - 689 75 ARG CB C 28.65 . 1 - 690 75 ARG CG C 35.56 . 1 - 691 76 ALA H H 7.72 . 1 - 692 76 ALA N N 119.71 . 1 - 693 76 ALA HA H 4.21 . 1 - 694 76 ALA CA C 54.64 . 1 - 695 76 ALA HB H 1.54 . 1 - 696 76 ALA CB C 17.56 . 1 - 697 77 ALA H H 8.09 . 1 - 698 77 ALA N N 119.82 . 1 - 699 77 ALA HA H 4.18 . 1 - 700 77 ALA CA C 53.60 . 1 - 701 77 ALA HB H 1.46 . 1 - 702 77 ALA CB C 17.92 . 1 - 703 78 ASN H H 7.12 . 1 - 704 78 ASN N N 113.00 . 1 - 705 78 ASN HA H 4.56 . 1 - 706 78 ASN CA C 52.81 . 1 - 707 78 ASN HB2 H 2.38 . 1 - 708 78 ASN HB3 H 1.39 . 1 - 709 78 ASN CB C 38.60 . 1 - 710 79 GLY H H 7.65 . 1 - 711 79 GLY N N 107.68 . 1 - 712 79 GLY HA2 H 3.90 . 1 - 713 79 GLY HA3 H 3.90 . 1 - 714 79 GLY CA C 46.58 . 1 - 715 80 LYS H H 8.11 . 1 - 716 80 LYS N N 117.51 . 1 - 717 80 LYS HA H 4.59 . 1 - 718 80 LYS CA C 53.97 . 1 - 719 80 LYS HB2 H 2.18 . 1 - 720 80 LYS HB3 H 2.03 . 1 - 721 80 LYS CB C 33.50 . 1 - 722 80 LYS HG2 H 1.34 . 1 - 723 80 LYS HG3 H 1.17 . 1 - 724 80 LYS CG C 24.79 . 1 - 725 80 LYS HD2 H 1.70 . 1 - 726 80 LYS HD3 H 1.46 . 1 - 727 80 LYS CD C 28.76 . 1 - 728 80 LYS HE2 H 3.22 . 1 - 729 80 LYS HE3 H 3.22 . 1 - 730 80 LYS CE C 41.80 . 1 - 731 81 SER H H 8.70 . 1 - 732 81 SER N N 117.28 . 1 - 733 81 SER HA H 4.15 . 1 - 734 81 SER CA C 58.66 . 1 - 735 81 SER HB2 H 3.99 . 1 - 736 81 SER HB3 H 4.01 . 1 - 737 81 SER CB C 63.62 . 1 - 738 82 GLY H H 8.37 . 1 - 739 82 GLY N N 108.61 . 1 - 740 82 GLY HA2 H 4.26 . 1 - 741 82 GLY HA3 H 3.61 . 1 - 742 82 GLY CA C 42.34 . 1 - 743 83 PHE H H 7.83 . 1 - 744 83 PHE N N 115.43 . 1 - 745 83 PHE HA H 4.73 . 1 - 746 83 PHE CA C 58.28 . 1 - 747 83 PHE HB2 H 3.72 . 1 - 748 83 PHE HB3 H 12.72 . 1 - 749 83 PHE CB C 39.50 . 1 - 750 83 PHE HD1 H 7.47 . 1 - 751 83 PHE HD2 H 7.47 . 1 - 752 83 PHE HE1 H 6.66 . 1 - 753 83 PHE HE2 H 6.66 . 1 - 754 84 LYS H H 8.65 . 1 - 755 84 LYS N N 123.18 . 1 - 756 84 LYS HA H 4.25 . 1 - 757 84 LYS CA C 56.74 . 1 - 758 84 LYS HB2 H 1.99 . 1 - 759 84 LYS HB3 H 1.53 . 1 - 760 84 LYS CB C 32.34 . 1 - 761 84 LYS HG2 H 1.53 . 1 - 762 84 LYS HG3 H 1.50 . 1 - 763 84 LYS CG C 24.08 . 1 - 764 84 LYS HD2 H 1.76 . 1 - 765 84 LYS HD3 H 1.76 . 1 - 766 84 LYS CD C 29.36 . 1 - 767 84 LYS HE2 H 3.04 . 1 - 768 84 LYS HE3 H 3.04 . 1 - 769 84 LYS CE C 41.63 . 1 - 770 85 GLN H H 8.78 . 1 - 771 85 GLN N N 125.03 . 1 - 772 85 GLN HA H 4.37 . 1 - 773 85 GLN CA C 56.04 . 1 - 774 85 GLN HB2 H 2.25 . 1 - 775 85 GLN HB3 H 2.14 . 1 - 776 85 GLN CB C 29.59 . 1 - 777 85 GLN HG2 H 2.56 . 1 - 778 85 GLN HG3 H 2.56 . 1 - 779 85 GLN CG C 33.57 . 1 - 780 86 GLY H H 8.14 . 1 - 781 86 GLY N N 116.24 . 1 - 782 86 GLY HA2 H 3.89 . 1 - 783 86 GLY HA3 H 3.89 . 1 - 784 86 GLY CA C 45.66 . 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr4132.str.corr b/train_model/shifts/bmr4132.str.corr deleted file mode 100644 index bd095ad..0000000 --- a/train_model/shifts/bmr4132.str.corr +++ /dev/null @@ -1,1411 +0,0 @@ -data_4132 - -#Corrected using PDB structure: 2UYZA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 80 P HA 4.33 2.97 -#128 L HA 4.11 3.07 -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 25 R CB 38.58 29.53 -# 28 H CB 25.78 31.51 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -# 89 L H 5.62 7.63 -# 93 N H 11.68 8.28 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.06 -0.88 -0.52 N/A 0.33 0.06 -# -#bmr4132.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr4132.str file): -#HA CA CB CO N HN -#N/A -0.70 -0.70 N/A +0.33 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.02 +/-0.13 +/-0.13 N/A +/-0.31 +/-0.05 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.840 0.977 0.991 N/A 0.831 0.691 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.126 0.798 0.753 N/A 1.844 0.282 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; - Backbone Resonance Assignments of Human UBC9 -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Liu Qin . . - 2 Shen Binghui . . - 3 Chen David J. . - 4 Chen Yuan . . - - stop_ - - _BMRB_accession_number 4132 - _BMRB_flat_file_name bmr4132.str - _Entry_type new - _Submission_date 1998-04-07 - _Accession_date 1998-04-07 - _Entry_origination author - _NMR_STAR_version 2.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 495 - '13C chemical shifts' 309 - '15N chemical shifts' 142 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full -; -Liu, Q., Shen, B., Chen, D., and Chen, Y., "Backbone Resonance Assignments -of Human UBC9," J. Biomol. NMR 13, 89-90 (1999). -; - _Citation_title -; -Backbone Resonance Assignments of Human UBC9 -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code 99169955 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Liu Qin . . - 2 Shen Binghui . . - 3 Chen David J. . - 4 Chen Yuan . . - - stop_ - - _Journal_abbreviation 'J. Biomol. NMR' - _Journal_name_full 'Journal of Biomolecular NMR' - _Journal_volume 13 - _Journal_issue 1 - _Page_first 89 - _Page_last 90 - _Year 1999 - - loop_ - _Keyword - - hUBC9 - 'human ubiquitin-conjugating emzyme' - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_hUBC9 - _Saveframe_category molecular_system - - _Mol_system_name 'human ubiquitin-conjugating enzyme' - _Abbreviation_common hUBC9 - - loop_ - _Mol_system_component_name - _Mol_label - - hUBC9 $hUBC9 - - stop_ - - _System_molecular_weight 18874 - _System_physical_state native - _System_oligomer_state monomer - _System_type simple - _System_paramagnetic no - _Details -; - - With 8 extra residues of MGHHHHHH at N-terminus of hUBC9. -; - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_hUBC9 - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common 'human ubiquitin-conjugating enzyme' - _Abbreviation_common hUBC9 - _Molecular_mass 18874 - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 161 - _Mol_residue_sequence -; -MGHHHHHHMSGIALSRLAQE -RKAWRPDHPFGFVAVPTKNP -DGTMNLMNWECAIPGKKGTP -WEGGLFKLRMLFKDDYPSSP -PKCKFEPPLFHPNGVPFGTV -CLSILEEDKDWRPAITIKQI -LLGIQELLNEPNIQDPAQAE -AYTIYCQNRVEYEKRVRAQA -KKFAPS -; - - loop_ - _Residue_seq_code - _Residue_author_seq_code - _Residue_label - - 1 -7 MET 2 -6 GLY 3 -5 HIS 4 -4 HIS 5 -3 HIS - 6 -2 HIS 7 -1 HIS 8 0 HIS 9 1 MET 10 2 SER - 11 3 GLY 12 4 ILE 13 5 ALA 14 6 LEU 15 7 SER - 16 8 ARG 17 9 LEU 18 10 ALA 19 11 GLN 20 12 GLU - 21 13 ARG 22 14 LYS 23 15 ALA 24 16 TRP 25 17 ARG - 26 18 LYS 27 19 ASP 28 20 HIS 29 21 PRO 30 22 PHE - 31 23 GLY 32 24 PHE 33 25 VAL 34 26 ALA 35 27 VAL - 36 28 PRO 37 29 THR 38 30 LYS 39 31 ASN 40 32 PRO - 41 33 ASP 42 34 GLY 43 35 THR 44 36 MET 45 37 ASN - 46 38 LEU 47 39 MET 48 40 ASN 49 41 TRP 50 42 GLU - 51 43 CYS 52 44 ALA 53 45 ILE 54 46 PRO 55 47 GLY - 56 48 LYS 57 49 LYS 58 50 GLY 59 51 THR 60 52 PRO - 61 53 TRP 62 54 GLU 63 55 GLY 64 56 GLY 65 57 LEU - 66 58 PHE 67 59 LYS 68 60 LEU 69 61 ARG 70 62 MET - 71 63 LEU 72 64 PHE 73 65 LYS 74 66 ASP 75 67 ASP - 76 68 TYR 77 69 PRO 78 70 SER 79 71 SER 80 72 PRO - 81 73 PRO 82 74 LYS 83 75 CYS 84 76 LYS 85 77 PHE - 86 78 GLU 87 79 PRO 88 80 PRO 89 81 LEU 90 82 PHE - 91 83 HIS 92 84 PRO 93 85 ASN 94 86 VAL 95 87 TYR - 96 88 PRO 97 89 SER 98 90 GLY 99 91 THR 100 92 VAL - 101 93 CYS 102 94 LEU 103 95 SER 104 96 ILE 105 97 LEU - 106 98 GLU 107 99 GLU 108 100 ASP 109 101 LYS 110 102 ASP - 111 103 TRP 112 104 ARG 113 105 PRO 114 106 ALA 115 107 ILE - 116 108 THR 117 109 ILE 118 110 LYS 119 111 GLN 120 112 ILE - 121 113 LEU 122 114 LEU 123 115 GLY 124 116 ILE 125 117 GLN - 126 118 GLU 127 119 LEU 128 120 LEU 129 121 ASN 130 122 GLU - 131 123 PRO 132 124 ASN 133 125 ILE 134 126 GLN 135 127 ASP - 136 128 PRO 137 129 ALA 138 130 GLN 139 131 ALA 140 132 GLU - 141 133 ALA 142 134 TYR 143 135 THR 144 136 ILE 145 137 TYR - 146 138 CYS 147 139 GLN 148 140 ASN 149 141 ARG 150 142 VAL - 151 143 GLU 152 144 TYR 153 145 GLU 154 146 LYS 155 147 ARG - 156 148 VAL 157 149 ARG 158 150 ALA 159 151 GLN 160 152 ALA - 161 153 LYS 162 154 LYS 163 155 PHE 164 156 ALA 165 157 PRO - 166 158 SER - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - GenBank AAC50603.1 "ubiquitin-conjugating enzyme 9 (UBC9)" 105.06 158 100 100 6e-92 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _Superkingdom - _Kingdom - _Genus - _Species - - $hUBC9 human eucaryote Animalia homo sapien - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_type - _Vector_name - - $hUBC9 'recombinant technology' 'E.coli' Escherichia coli . plasmid pET28 - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Concentration_min_value - _Concentration_max_value - _Isotopic_labeling - - $hUBC9 0.7 mM . . [U-15N] - 'sodium phosphate' 100 mM . . . - H2O 90 % . . . - D2O 10 % . . . - - stop_ - -save_ - - -save_sample_two - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Concentration_min_value - _Concentration_max_value - _Isotopic_labeling - - $hUBC9 0.7 mM . . '[U-13C; U-15N]' - 'sodium phosphate' 100 mM . . . - H2O 90 % . . . - D2O 10 % . . . - - stop_ - -save_ - - -save_sample_three - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Concentration_min_value - _Concentration_max_value - _Isotopic_labeling - - $hUBC9 0.7 mM . . '[U-13C; U-15N; U-70% 2H]' - 'sodium phosphate' 100 mM . . . - H2O 90 % . . . - D2O 10 % . . . - - stop_ - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_one - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 6.0 . n/a - temperature 30 0.1 C - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_one - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _Indirect_shift_ratio - - DSS H 1 methyl ppm 0.0 external direct . - DSS N 15 . . . . indirect 0.101329118 - DSS C 13 . . . . indirect 0.251449519 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_assigned_chemical_shifts_one - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_one - $sample_two - $sample_three - - stop_ - - _Sample_conditions_label $sample_conditions_one - _Chem_shift_reference_set_label $chemical_shift_reference_one - _Mol_system_component_name hUBC9 - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 9 MET H H 8.57 0.02 1 - 2 9 MET HA H 4.57 0.05 1 - 3 9 MET HB2 H 2.10 0.05 2 - 4 9 MET HG2 H 2.60 0.05 2 - 5 9 MET CA C 55.60 0.5 1 - 7 9 MET N N 121.83 0.7 1 - 8 10 SER H H 8.54 0.02 1 - 9 10 SER HA H 4.56 0.05 1 - 10 10 SER HB2 H 4.01 0.05 2 - 11 10 SER CA C 59.10 0.5 1 - 12 10 SER CB C 63.30 0.5 1 - 13 10 SER N N 116.93 0.7 1 - 14 11 GLY H H 8.59 0.02 1 - 15 11 GLY HA2 H 4.08 0.05 2 - 16 11 GLY CA C 46.50 0.5 1 - 17 11 GLY N N 110.93 0.7 1 - 18 12 ILE H H 8.02 0.02 1 - 19 12 ILE HA H 4.14 0.05 1 - 20 12 ILE HB H 2.14 0.05 1 - 21 12 ILE HG12 H 1.00 0.05 2 - 22 12 ILE CA C 63.50 0.5 1 - 23 12 ILE CB C 37.90 0.5 1 - 24 12 ILE N N 120.93 0.7 1 - 25 13 ALA H H 8.10 0.02 1 - 26 13 ALA HA H 4.22 0.05 1 - 27 13 ALA HB H 1.74 0.05 1 - 28 13 ALA CA C 56.60 0.5 1 - 30 13 ALA N N 124.93 0.7 1 - 31 14 LEU H H 8.33 0.02 1 - 32 14 LEU HA H 4.05 0.05 1 - 33 14 LEU HD1 H 0.94 0.05 2 - 34 14 LEU CA C 58.10 0.5 1 - 35 14 LEU CB C 41.40 0.5 1 - 36 14 LEU N N 115.43 0.7 1 - 37 15 SER H H 8.06 0.02 1 - 38 15 SER HA H 4.32 0.05 1 - 39 15 SER HB2 H 4.01 0.05 2 - 40 15 SER CA C 61.50 0.5 1 - 41 15 SER N N 115.63 0.7 1 - 42 16 ARG H H 8.14 0.02 1 - 43 16 ARG HA H 4.38 0.05 1 - 44 16 ARG CA C 57.80 0.5 1 - 45 16 ARG N N 123.63 0.7 1 - 46 17 LEU H H 9.09 0.02 1 - 47 17 LEU HA H 4.23 0.05 1 - 48 17 LEU HD1 H 0.79 0.05 2 - 49 17 LEU CA C 58.70 0.5 1 - 50 17 LEU N N 121.93 0.7 1 - 51 18 ALA H H 8.33 0.02 1 - 52 18 ALA HA H 4.27 0.05 1 - 53 18 ALA HB H 1.66 0.05 1 - 54 18 ALA CA C 55.10 0.5 1 - 55 18 ALA CB C 18.20 0.5 1 - 56 18 ALA N N 122.13 0.7 1 - 57 19 GLN H H 7.81 0.02 1 - 58 19 GLN HA H 4.24 0.05 1 - 59 19 GLN HB2 H 2.46 0.05 2 - 60 19 GLN CA C 59.30 0.5 1 - 61 19 GLN CB C 28.30 0.5 1 - 62 19 GLN N N 120.23 0.7 1 - 63 20 GLU H H 9.11 0.02 1 - 64 20 GLU HA H 4.20 0.05 1 - 65 20 GLU HB2 H 1.77 0.05 2 - 66 20 GLU CA C 59.60 0.5 1 - 67 20 GLU CB C 29.40 0.5 1 - 68 20 GLU N N 121.83 0.7 1 - 69 21 ARG H H 8.72 0.02 1 - 70 21 ARG HA H 4.33 0.05 1 - 71 21 ARG HB2 H 2.42 0.05 2 - 72 21 ARG HG2 H 2.10 0.05 2 - 73 21 ARG HD2 H 3.29 0.05 2 - 74 21 ARG CA C 60.10 0.5 1 - 76 22 LYS H H 7.95 0.02 1 - 77 22 LYS HA H 4.13 0.05 1 - 78 22 LYS HB2 H 2.07 0.05 2 - 79 22 LYS HG2 H 1.51 0.05 2 - 80 22 LYS HD2 H 1.71 0.05 2 - 81 22 LYS HD3 H 1.77 0.05 2 - 82 22 LYS HE2 H 3.03 0.05 2 - 83 22 LYS CA C 60.30 0.5 1 - 84 22 LYS CB C 32.50 0.5 1 - 85 22 LYS N N 120.03 0.7 1 - 86 23 ALA H H 8.51 0.02 1 - 87 23 ALA HA H 4.25 0.05 1 - 88 23 ALA HB H 1.74 0.05 1 - 89 23 ALA CA C 55.00 0.5 1 - 91 23 ALA N N 121.83 0.7 1 - 92 24 TRP H H 8.76 0.02 1 - 93 24 TRP HA H 4.28 0.05 1 - 94 24 TRP HB2 H 3.04 0.05 2 - 95 24 TRP HB3 H 3.29 0.05 2 - 96 24 TRP CA C 60.40 0.5 1 - 97 24 TRP CB C 29.00 0.5 1 - 98 24 TRP N N 119.63 0.7 1 - 99 25 ARG H H 8.17 0.02 1 - 100 25 ARG HA H 4.11 0.05 1 - 101 25 ARG HB2 H 2.09 0.05 2 - 102 25 ARG HG3 H 1.85 0.05 2 - 103 25 ARG HD2 H 3.36 0.05 2 - 104 25 ARG CA C 59.10 0.5 1 - 105 25 ARG CB C 38.40 0.5 1 - 106 25 ARG N N 116.93 0.7 1 - 107 26 LYS H H 7.42 0.02 1 - 108 26 LYS HA H 4.18 0.05 1 - 109 26 LYS HB2 H 1.95 0.05 2 - 110 26 LYS HB3 H 1.57 0.05 2 - 111 26 LYS HG2 H 1.42 0.05 2 - 112 26 LYS HE2 H 3.01 0.05 2 - 113 26 LYS CA C 58.00 0.5 1 - 114 26 LYS CB C 33.20 0.5 1 - 115 26 LYS N N 117.43 0.7 1 - 116 27 ASP H H 7.77 0.02 1 - 117 27 ASP HA H 4.53 0.05 1 - 118 27 ASP HB2 H 2.56 0.05 2 - 119 27 ASP CA C 54.10 0.5 1 - 120 27 ASP CB C 42.40 0.5 1 - 121 27 ASP N N 117.83 0.7 1 - 122 28 HIS H H 7.63 0.02 1 - 123 28 HIS HA H 4.29 0.05 1 - 124 28 HIS HB2 H 2.99 0.05 2 - 125 28 HIS CA C 52.80 0.5 1 - 126 28 HIS CB C 25.60 0.5 1 - 128 29 PRO HA H 4.39 0.05 1 - 129 29 PRO HB2 H 2.21 0.05 2 - 130 29 PRO CA C 61.80 0.5 1 - 131 29 PRO CB C 30.80 0.5 1 - 132 30 PHE H H 8.74 0.02 1 - 133 30 PHE HA H 4.39 0.05 1 - 134 30 PHE HB2 H 3.72 0.05 2 - 135 30 PHE CA C 60.30 0.5 1 - 136 30 PHE CB C 39.10 0.5 1 - 137 30 PHE N N 124.53 0.7 1 - 138 31 GLY H H 8.60 0.02 1 - 139 31 GLY HA2 H 4.38 0.05 2 - 140 31 GLY HA3 H 3.61 0.05 2 - 141 31 GLY CA C 44.90 0.5 1 - 142 31 GLY N N 115.83 0.7 1 - 143 32 PHE H H 7.79 0.02 1 - 144 32 PHE HA H 5.02 0.05 1 - 145 32 PHE HB2 H 3.20 0.05 2 - 146 32 PHE CA C 57.50 0.5 1 - 147 32 PHE CB C 42.10 0.5 1 - 149 33 VAL H H 8.66 0.02 1 - 150 33 VAL HA H 4.57 0.05 1 - 151 33 VAL HB H 1.93 0.05 1 - 152 33 VAL HG1 H 1.03 0.05 2 - 153 33 VAL HG2 H 0.94 0.05 2 - 154 33 VAL CA C 61.20 0.5 1 - 155 33 VAL CB C 35.30 0.5 1 - 156 33 VAL N N 120.93 0.7 1 - 157 34 ALA H H 8.23 0.02 1 - 158 34 ALA HA H 4.82 0.05 1 - 159 34 ALA HB H 0.19 0.05 1 - 160 34 ALA CA C 53.40 0.5 1 - 162 34 ALA N N 127.83 0.7 1 - 163 35 VAL H H 8.53 0.02 1 - 164 35 VAL HA H 4.39 0.05 1 - 165 35 VAL HB H 1.98 0.05 1 - 166 35 VAL HG1 H 0.90 0.05 2 - 167 35 VAL HG2 H 0.93 0.05 2 - 168 35 VAL CA C 57.50 0.5 1 - 169 35 VAL CB C 35.20 0.5 1 - 170 35 VAL N N 120.93 0.7 1 - 171 36 PRO HA H 3.95 0.05 1 - 172 36 PRO CA C 61.90 0.5 1 - 173 36 PRO CB C 31.60 0.5 1 - 174 37 THR H H 8.21 0.02 1 - 175 37 THR HA H 4.28 0.05 1 - 176 37 THR HB H 4.36 0.05 1 - 177 37 THR HG2 H 1.20 0.05 2 - 178 37 THR CA C 62.20 0.5 1 - 179 37 THR CB C 70.70 0.5 1 - 180 37 THR CG2 C 20.20 0.5 1 - 181 37 THR N N 114.53 0.7 1 - 182 38 LYS H H 8.31 0.02 1 - 183 38 LYS HA H 4.87 0.05 1 - 184 38 LYS HB2 H 1.68 0.05 2 - 185 38 LYS CA C 54.80 0.5 1 - 186 38 LYS CB C 34.40 0.5 1 - 187 38 LYS N N 119.13 0.7 1 - 188 39 ASN H H 9.15 0.02 1 - 189 39 ASN HA H 5.04 0.05 1 - 190 39 ASN HB2 H 2.73 0.05 2 - 191 39 ASN HB3 H 2.83 0.05 2 - 192 39 ASN CA C 52.20 0.5 1 - 193 39 ASN CB C 37.90 0.5 1 - 194 39 ASN N N 121.83 0.7 1 - 195 40 PRO HA H 4.39 0.05 1 - 196 40 PRO CA C 65.40 0.5 1 - 197 40 PRO CB C 31.30 0.5 1 - 198 41 ASP H H 7.48 0.02 1 - 199 41 ASP HA H 4.53 0.05 1 - 200 41 ASP HB2 H 2.88 0.05 2 - 201 41 ASP HB3 H 2.62 0.05 2 - 202 41 ASP CA C 52.90 0.5 1 - 203 41 ASP CB C 39.60 0.5 1 - 204 41 ASP N N 113.43 0.7 1 - 205 42 GLY H H 8.35 0.02 1 - 206 42 GLY HA2 H 4.41 0.05 2 - 207 42 GLY HA3 H 3.59 0.05 2 - 208 42 GLY CA C 45.30 0.5 1 - 209 42 GLY N N 108.63 0.7 1 - 210 43 THR H H 8.03 0.02 1 - 211 43 THR HA H 4.33 0.05 1 - 212 43 THR HB H 4.37 0.05 2 - 213 43 THR HG2 H 1.22 0.05 2 - 214 43 THR CA C 61.50 0.5 1 - 215 43 THR CB C 71.20 0.5 1 - 216 43 THR CG2 C 21.70 0.5 1 - 217 43 THR N N 112.23 0.7 1 - 218 44 MET H H 8.63 0.02 1 - 219 44 MET HA H 4.49 0.05 1 - 220 44 MET HB2 H 2.01 0.05 2 - 221 44 MET HG2 H 2.58 0.05 2 - 222 44 MET HG3 H 2.54 0.05 2 - 223 44 MET CA C 55.90 0.5 1 - 224 44 MET CB C 33.90 0.5 1 - 225 44 MET N N 119.13 0.7 1 - 226 45 ASN H H 9.09 0.02 1 - 227 45 ASN HA H 4.86 0.05 1 - 228 45 ASN HB2 H 2.82 0.05 2 - 229 45 ASN HB3 H 2.68 0.05 2 - 230 45 ASN CA C 50.80 0.5 1 - 232 45 ASN N N 123.13 0.7 1 - 233 46 LEU H H 8.45 0.02 1 - 234 46 LEU HA H 3.94 0.05 1 - 235 46 LEU HB2 H 1.69 0.05 2 - 236 46 LEU HD1 H 0.77 0.05 2 - 237 46 LEU HD2 H 0.98 0.05 2 - 238 46 LEU CA C 56.10 0.5 1 - 239 46 LEU CB C 41.80 0.5 1 - 241 47 MET H H 7.79 0.02 1 - 242 47 MET HA H 4.78 0.05 1 - 243 47 MET HB2 H 2.14 0.05 2 - 244 47 MET HB3 H 2.06 0.05 2 - 245 47 MET CA C 55.10 0.5 1 - 247 47 MET N N 110.73 0.7 1 - 248 48 ASN H H 7.25 0.02 1 - 249 48 ASN HA H 5.56 0.05 1 - 250 48 ASN HB2 H 2.69 0.05 2 - 251 48 ASN CA C 52.60 0.5 1 - 252 48 ASN CB C 40.40 0.5 1 - 253 48 ASN N N 119.83 0.7 1 - 254 49 TRP H H 9.81 0.02 1 - 255 49 TRP HA H 5.42 0.05 1 - 256 49 TRP HB2 H 2.86 0.05 2 - 257 49 TRP CA C 56.20 0.5 1 - 258 49 TRP CB C 30.40 0.5 1 - 259 49 TRP N N 126.23 0.7 1 - 260 50 GLU H H 9.05 0.02 1 - 261 50 GLU HA H 4.62 0.05 1 - 262 50 GLU CA C 56.20 0.5 1 - 264 50 GLU N N 122.03 0.7 1 - 265 51 CYS H H 9.08 0.02 1 - 266 51 CYS HA H 5.44 0.05 1 - 267 51 CYS CA C 54.90 0.5 1 - 268 51 CYS CB C 31.60 0.5 1 - 269 51 CYS N N 121.63 0.7 1 - 270 52 ALA H H 9.37 0.02 1 - 271 52 ALA HA H 5.17 0.05 1 - 272 52 ALA HB H 1.19 0.05 1 - 273 52 ALA CA C 52.20 0.5 1 - 274 52 ALA CB C 21.40 0.5 1 - 276 53 ILE H H 8.69 0.02 1 - 277 53 ILE HA H 4.31 0.05 1 - 278 53 ILE HG2 H 0.92 0.05 1 - 279 53 ILE HD1 H 0.77 0.05 1 - 280 53 ILE CA C 56.50 0.5 1 - 281 53 ILE N N 120.53 0.7 1 - 282 54 PRO HA H 5.09 0.05 1 - 283 54 PRO HB2 H 1.72 0.05 2 - 284 54 PRO HB3 H 1.90 0.05 2 - 285 54 PRO HG2 H 2.04 0.05 2 - 286 54 PRO HG3 H 2.08 0.05 2 - 287 54 PRO CA C 61.10 0.5 1 - 288 54 PRO CB C 31.70 0.5 1 - 289 55 GLY H H 8.51 0.02 1 - 290 55 GLY HA2 H 4.13 0.05 2 - 291 55 GLY HA3 H 4.02 0.05 2 - 292 55 GLY CA C 45.40 0.5 1 - 293 55 GLY N N 106.33 0.7 1 - 294 56 LYS H H 8.81 0.02 1 - 295 56 LYS HA H 4.21 0.05 1 - 296 56 LYS HB2 H 1.67 0.05 2 - 297 56 LYS HB3 H 1.88 0.05 2 - 298 56 LYS CA C 57.60 0.5 1 - 300 56 LYS N N 125.13 0.7 1 - 301 57 LYS H H 8.94 0.02 1 - 302 57 LYS HA H 4.10 0.05 1 - 303 57 LYS HB2 H 1.91 0.05 2 - 304 57 LYS CA C 57.70 0.5 1 - 305 57 LYS CB C 32.40 0.5 1 - 306 57 LYS N N 128.73 0.7 1 - 307 58 GLY H H 9.58 0.02 1 - 308 58 GLY HA2 H 4.29 0.05 2 - 309 58 GLY HA3 H 3.78 0.05 2 - 310 58 GLY CA C 45.50 0.5 1 - 311 58 GLY N N 112.93 0.7 1 - 312 59 THR H H 7.66 0.02 1 - 313 59 THR HA H 5.33 0.05 1 - 314 59 THR HB H 4.84 0.05 1 - 315 59 THR HG2 H 1.24 0.05 2 - 316 59 THR CA C 59.60 0.5 1 - 317 59 THR CB C 70.70 0.5 1 - 318 59 THR N N 109.43 0.7 1 - 319 60 PRO HA H 4.51 0.05 1 - 320 60 PRO CA C 64.50 0.5 1 - 321 60 PRO CB C 31.20 0.5 1 - 322 61 TRP H H 7.56 0.02 1 - 323 61 TRP HA H 4.03 0.05 1 - 324 61 TRP CA C 56.80 0.5 1 - 325 61 TRP CB C 28.70 0.5 1 - 326 61 TRP N N 117.53 0.7 1 - 327 62 GLU H H 7.82 0.02 1 - 328 62 GLU HA H 4.21 0.05 1 - 329 62 GLU CA C 58.50 0.5 1 - 330 62 GLU CB C 29.90 0.5 1 - 331 62 GLU N N 120.93 0.7 1 - 332 63 GLY H H 9.33 0.02 1 - 333 63 GLY HA2 H 4.43 0.05 9 - 334 63 GLY HA3 H 3.69 0.05 9 - 335 63 GLY CA C 44.30 0.5 1 - 336 63 GLY N N 115.13 0.7 1 - 337 64 GLY H H 7.75 0.02 1 - 338 64 GLY HA2 H 4.09 0.05 2 - 339 64 GLY CA C 44.70 0.5 1 - 340 64 GLY N N 104.33 0.7 1 - 341 65 LEU H H 7.88 0.02 1 - 342 65 LEU HA H 4.46 0.05 1 - 343 65 LEU HB2 H 1.82 0.05 2 - 344 65 LEU HG H 0.84 0.05 1 - 345 65 LEU CA C 54.30 0.5 1 - 346 65 LEU CB C 43.80 0.5 1 - 347 65 LEU N N 126.73 0.7 1 - 348 66 PHE H H 8.62 0.02 1 - 349 66 PHE HA H 4.70 0.05 1 - 350 66 PHE HB2 H 2.96 0.05 2 - 351 66 PHE CA C 57.10 0.5 1 - 352 66 PHE CB C 40.00 0.5 1 - 353 66 PHE N N 126.23 0.7 1 - 354 67 LYS H H 8.39 0.02 1 - 355 67 LYS HA H 4.82 0.05 1 - 356 67 LYS HB2 H 2.16 0.05 2 - 357 67 LYS HE2 H 3.02 0.05 2 - 358 67 LYS CA C 56.60 0.5 1 - 359 67 LYS CB C 32.70 0.5 1 - 360 67 LYS N N 125.33 0.7 1 - 361 68 LEU H H 8.65 0.02 1 - 362 68 LEU HA H 4.81 0.05 1 - 363 68 LEU CA C 53.30 0.5 1 - 364 68 LEU CB C 45.80 0.5 1 - 365 68 LEU N N 124.93 0.7 1 - 366 69 ARG H H 9.28 0.02 1 - 367 69 ARG HA H 5.22 0.05 1 - 368 69 ARG CA C 53.70 0.5 1 - 369 69 ARG CB C 32.90 0.5 1 - 371 70 MET H H 9.02 0.02 1 - 372 70 MET HA H 4.88 0.05 1 - 373 70 MET CA C 54.30 0.5 1 - 375 70 MET N N 126.33 0.7 1 - 376 71 LEU H H 8.62 0.02 1 - 377 71 LEU HA H 5.00 0.05 1 - 378 71 LEU HB2 H 1.38 0.05 2 - 379 71 LEU HD1 H 0.83 0.05 2 - 380 71 LEU HD2 H 0.78 0.05 2 - 381 71 LEU CA C 53.30 0.5 1 - 383 71 LEU N N 124.53 0.7 1 - 384 72 PHE H H 8.56 0.02 1 - 385 72 PHE HA H 4.21 0.05 1 - 389 73 LYS H H 8.60 0.02 1 - 390 73 LYS HA H 4.58 0.05 1 - 391 73 LYS HB2 H 1.71 0.05 2 - 392 73 LYS HG2 H 1.63 0.05 2 - 393 73 LYS CA C 55.00 0.5 1 - 394 73 LYS CB C 34.50 0.5 1 - 396 74 ASP H H 8.41 0.02 1 - 397 74 ASP HA H 4.28 0.05 1 - 398 74 ASP HB2 H 2.71 0.05 2 - 399 74 ASP CA C 56.60 0.5 1 - 400 74 ASP CB C 40.90 0.5 1 - 401 74 ASP N N 116.93 0.7 1 - 402 75 ASP H H 7.87 0.02 1 - 403 75 ASP HA H 4.77 0.05 1 - 404 75 ASP HB2 H 2.60 0.05 2 - 405 75 ASP CA C 52.60 0.5 1 - 406 75 ASP CB C 39.40 0.5 1 - 407 75 ASP N N 113.43 0.7 1 - 408 76 TYR H H 7.99 0.02 1 - 409 76 TYR HA H 4.24 0.05 1 - 410 76 TYR HB2 H 3.21 0.05 2 - 411 76 TYR CA C 57.30 0.5 1 - 412 76 TYR CB C 38.30 0.5 1 - 413 76 TYR N N 126.23 0.7 1 - 414 77 PRO CA C 64.10 0.5 1 - 415 77 PRO CB C 32.10 0.5 1 - 416 78 SER H H 9.13 0.02 1 - 417 78 SER HA H 4.42 0.05 1 - 418 78 SER CA C 62.40 0.5 1 - 419 78 SER N N 122.03 0.7 1 - 420 79 SER H H 7.21 0.02 1 - 421 79 SER HA H 4.63 0.05 1 - 424 80 PRO HA H 4.39 0.05 9 - 425 81 PRO HA H 4.14 0.05 1 - 426 81 PRO HB2 H 2.00 0.05 2 - 427 81 PRO HB3 H 2.06 0.05 2 - 428 81 PRO CA C 61.30 0.5 1 - 429 81 PRO CB C 30.20 0.5 1 - 430 82 LYS H H 8.25 0.02 1 - 431 82 LYS HA H 4.30 0.05 1 - 432 82 LYS HB2 H 1.69 0.05 2 - 433 82 LYS CA C 55.00 0.5 1 - 434 82 LYS CB C 33.70 0.5 1 - 435 82 LYS N N 119.83 0.7 1 - 436 83 CYS H H 8.90 0.02 1 - 437 83 CYS HA H 5.25 0.05 1 - 438 83 CYS CA C 57.10 0.5 1 - 440 83 CYS N N 123.13 0.7 1 - 441 84 LYS H H 8.82 0.02 1 - 442 84 LYS HA H 4.84 0.05 1 - 443 84 LYS CA C 53.80 0.5 1 - 446 85 PHE H H 8.96 0.02 1 - 447 85 PHE HA H 4.62 0.05 1 - 448 85 PHE HB2 H 3.55 0.05 2 - 449 85 PHE CA C 60.70 0.5 1 - 450 85 PHE CB C 40.10 0.5 1 - 451 85 PHE N N 126.23 0.7 1 - 452 86 GLU H H 7.91 0.02 1 - 453 86 GLU HA H 4.51 0.05 1 - 454 86 GLU HB2 H 2.03 0.05 2 - 455 86 GLU HG2 H 2.20 0.05 2 - 456 86 GLU CA C 52.70 0.5 1 - 457 86 GLU CB C 32.40 0.5 1 - 458 86 GLU N N 124.03 0.7 1 - 459 88 PRO HA H 4.00 0.05 1 - 460 88 PRO CA C 64.30 0.5 1 - 461 88 PRO CB C 32.30 0.5 1 - 462 89 LEU H H 5.56 0.02 1 - 463 89 LEU HA H 4.58 0.05 1 - 464 89 LEU CA C 52.80 0.5 1 - 465 89 LEU CB C 45.40 0.5 1 - 466 89 LEU N N 117.83 0.7 1 - 467 90 PHE H H 9.46 0.02 1 - 468 90 PHE HA H 4.59 0.05 1 - 469 90 PHE HB2 H 3.09 0.05 2 - 470 90 PHE CA C 58.80 0.5 1 - 472 90 PHE N N 124.53 0.7 1 - 473 91 HIS H H 6.89 0.02 1 - 474 91 HIS HA H 4.56 0.05 1 - 475 91 HIS CA C 56.50 0.5 1 - 476 91 HIS N N 124.63 0.7 1 - 477 92 PRO HA H 4.38 0.05 1 - 478 92 PRO HB2 H 1.92 0.05 2 - 479 92 PRO HB3 H 2.01 0.05 2 - 480 92 PRO CA C 66.00 0.5 1 - 481 93 ASN H H 11.62 0.02 1 - 482 93 ASN HA H 4.52 0.05 1 - 483 93 ASN HB2 H 2.54 0.05 2 - 484 93 ASN CA C 53.30 0.5 1 - 485 93 ASN CB C 41.70 0.5 1 - 486 93 ASN N N 116.03 0.7 1 - 487 94 VAL H H 7.33 0.02 1 - 488 94 VAL HA H 4.59 0.05 1 - 489 94 VAL HB H 1.93 0.05 1 - 490 94 VAL HG1 H 0.95 0.05 2 - 491 94 VAL HG2 H 1.04 0.05 2 - 492 94 VAL CA C 60.90 0.5 1 - 493 94 VAL CB C 33.30 0.5 1 - 494 94 VAL CG1 C 20.50 0.5 2 - 495 94 VAL CG2 C 21.50 0.5 2 - 496 94 VAL N N 120.53 0.7 1 - 497 95 TYR H H 9.11 0.02 1 - 498 95 TYR HA H 4.58 0.05 1 - 499 95 TYR CA C 58.80 0.5 1 - 500 95 TYR N N 125.33 0.7 1 - 501 96 PRO HA H 4.35 0.05 1 - 502 96 PRO HB2 H 1.93 0.05 4 - 503 96 PRO HG2 H 2.03 0.05 4 - 504 96 PRO CA C 65.60 0.5 1 - 505 96 PRO CB C 31.50 0.5 1 - 506 97 SER H H 7.55 0.02 1 - 507 97 SER HA H 4.39 0.05 1 - 508 97 SER HB2 H 4.01 0.05 2 - 509 97 SER HB3 H 4.11 0.05 2 - 510 97 SER CA C 58.60 0.5 1 - 511 97 SER CB C 64.00 0.5 1 - 512 97 SER N N 107.43 0.7 1 - 513 98 GLY H H 9.10 0.02 1 - 514 98 GLY HA2 H 4.14 0.05 2 - 515 98 GLY CA C 45.20 0.5 1 - 516 98 GLY N N 111.83 0.7 1 - 517 99 THR H H 7.85 0.02 1 - 518 99 THR HA H 4.40 0.05 1 - 519 99 THR HB H 4.12 0.05 1 - 520 99 THR HG2 H 1.24 0.05 1 - 521 99 THR CA C 64.80 0.5 1 - 522 99 THR CB C 68.50 0.5 1 - 523 99 THR CG2 C 22.80 0.5 1 - 524 99 THR N N 120.03 0.7 1 - 525 100 VAL H H 8.35 0.02 1 - 526 100 VAL HA H 4.12 0.05 1 - 527 100 VAL HB H 1.72 0.05 1 - 528 100 VAL HG1 H 0.74 0.05 2 - 529 100 VAL HG2 H 0.66 0.05 2 - 530 100 VAL CA C 62.80 0.5 1 - 531 100 VAL CB C 33.50 0.5 1 - 532 100 VAL CG1 C 23.60 0.5 2 - 533 100 VAL CG2 C 21.60 0.5 2 - 534 100 VAL N N 126.53 0.7 1 - 535 101 CYS H H 8.39 0.02 1 - 536 101 CYS HA H 4.72 0.05 1 - 537 101 CYS HB2 H 2.53 0.05 2 - 538 101 CYS HB3 H 2.90 0.05 2 - 539 101 CYS CA C 58.10 0.5 1 - 540 101 CYS CB C 27.40 0.5 1 - 541 101 CYS N N 128.03 0.7 1 - 542 102 LEU H H 7.71 0.02 1 - 543 102 LEU HA H 4.74 0.05 1 - 544 102 LEU CD1 C 0.03 0.05 2 - 545 102 LEU CA C 54.10 0.5 1 - 546 102 LEU CB C 45.90 0.5 1 - 547 102 LEU N N 126.23 0.7 1 - 548 103 SER H H 9.25 0.02 1 - 549 103 SER HA H 4.30 0.05 1 - 550 103 SER CA C 63.40 0.5 1 - 551 103 SER N N 124.53 0.7 1 - 552 104 ILE H H 7.32 0.02 1 - 553 104 ILE HA H 4.01 0.05 1 - 554 104 ILE CD1 C 0.32 0.05 1 - 555 104 ILE CA C 63.90 0.5 1 - 556 104 ILE CB C 38.10 0.5 1 - 557 104 ILE CD1 C 17.90 0.5 1 - 558 104 ILE N N 114.53 0.7 1 - 559 105 LEU H H 7.78 0.02 1 - 560 105 LEU HA H 4.68 0.05 1 - 561 105 LEU CA C 52.90 0.5 1 - 562 105 LEU CB C 41.10 0.5 1 - 564 106 GLU H H 7.35 0.02 1 - 565 106 GLU HA H 4.72 0.05 1 - 566 106 GLU HB2 H 2.10 0.05 2 - 567 106 GLU HB3 H 2.14 0.05 2 - 568 106 GLU HG2 H 2.29 0.05 2 - 569 106 GLU HG3 H 2.38 0.05 2 - 570 106 GLU CA C 55.00 0.5 1 - 571 106 GLU CB C 30.90 0.5 1 - 572 106 GLU N N 118.83 0.7 1 - 573 107 GLU H H 9.54 0.02 1 - 574 107 GLU HA H 4.07 0.05 1 - 575 107 GLU HB2 H 2.06 0.05 2 - 576 107 GLU CA C 59.50 0.5 1 - 577 107 GLU CB C 30.00 0.5 1 - 578 107 GLU N N 128.23 0.7 1 - 579 108 ASP H H 8.89 0.02 1 - 580 108 ASP HA H 4.71 0.05 1 - 581 108 ASP HB2 H 2.83 0.05 2 - 582 108 ASP HB3 H 2.75 0.05 2 - 583 108 ASP CA C 53.90 0.5 1 - 584 108 ASP CB C 39.90 0.5 1 - 585 108 ASP N N 114.93 0.7 1 - 586 109 LYS H H 7.68 0.02 1 - 587 109 LYS HA H 4.74 0.05 1 - 588 109 LYS HB2 H 2.09 0.05 2 - 589 109 LYS CA C 55.80 0.5 1 - 590 109 LYS CB C 32.70 0.5 1 - 591 109 LYS N N 120.23 0.7 1 - 592 110 ASP H H 7.50 0.02 1 - 593 110 ASP HA H 4.98 0.05 1 - 594 110 ASP HB2 H 2.94 0.05 2 - 595 110 ASP CA C 54.90 0.5 1 - 596 110 ASP CB C 42.40 0.5 1 - 597 110 ASP N N 118.23 0.7 1 - 598 111 TRP H H 7.52 0.02 1 - 599 111 TRP HA H 4.78 0.05 1 - 600 111 TRP HB2 H 3.19 0.05 2 - 601 111 TRP HB3 H 2.71 0.05 2 - 602 111 TRP CA C 59.60 0.5 1 - 603 111 TRP CB C 29.90 0.5 1 - 604 111 TRP N N 120.03 0.7 1 - 605 112 ARG H H 5.89 0.02 1 - 606 112 ARG HA H 4.35 0.05 1 - 607 112 ARG HD2 H 3.33 0.05 2 - 608 112 ARG CA C 52.10 0.5 1 - 609 112 ARG CB C 32.10 0.5 1 - 610 112 ARG N N 126.23 0.7 1 - 611 113 PRO HA H 4.34 0.05 1 - 612 113 PRO HB2 H 2.02 0.05 2 - 613 113 PRO CA C 64.10 0.5 1 - 614 113 PRO CB C 31.60 0.5 1 - 615 114 ALA H H 6.94 0.02 1 - 616 114 ALA HA H 4.04 0.05 1 - 617 114 ALA HB H 1.29 0.05 1 - 618 114 ALA CA C 52.80 0.5 1 - 619 114 ALA CB C 18.90 0.5 1 - 620 114 ALA N N 114.93 0.7 1 - 621 115 ILE H H 7.27 0.02 1 - 622 115 ILE HA H 3.77 0.05 1 - 623 115 ILE HB H 1.47 0.05 1 - 624 115 ILE HG2 H 0.94 0.05 4 - 625 115 ILE CA C 63.30 0.5 1 - 627 115 ILE N N 121.43 0.7 1 - 628 116 THR H H 7.70 0.02 1 - 629 116 THR HA H 5.06 0.05 1 - 630 116 THR CA C 59.90 0.5 1 - 631 116 THR CB C 72.50 0.5 1 - 632 116 THR N N 116.93 0.7 1 - 633 117 ILE H H 9.67 0.02 1 - 634 117 ILE HA H 3.49 0.05 1 - 635 117 ILE HB H 1.80 0.05 1 - 636 117 ILE HG12 H 1.50 0.05 2 - 637 117 ILE HG13 H 0.71 0.05 2 - 638 117 ILE HG2 H 0.30 0.05 1 - 639 117 ILE HD1 H 0.32 0.05 1 - 640 117 ILE CA C 66.60 0.5 1 - 641 117 ILE CB C 37.20 0.5 1 - 642 117 ILE CG2 C 16.80 0.5 1 - 643 117 ILE CD1 C 12.30 0.5 1 - 644 117 ILE N N 121.63 0.7 1 - 645 118 LYS H H 8.28 0.02 1 - 646 118 LYS HA H 4.15 0.05 1 - 647 118 LYS CA C 60.90 0.5 1 - 648 118 LYS CB C 32.40 0.5 1 - 649 118 LYS N N 118.03 0.7 1 - 650 119 GLN H H 7.69 0.02 1 - 651 119 GLN HA H 3.96 0.05 1 - 652 119 GLN CA C 58.90 0.5 1 - 653 119 GLN CB C 28.90 0.5 1 - 654 119 GLN N N 117.13 0.7 1 - 655 120 ILE H H 8.29 0.02 1 - 656 120 ILE HA H 3.50 0.05 1 - 657 120 ILE HB H 1.93 0.05 1 - 658 120 ILE CA C 66.10 0.5 1 - 659 120 ILE CB C 38.50 0.5 1 - 660 120 ILE N N 120.93 0.7 1 - 661 121 LEU H H 8.41 0.02 1 - 662 121 LEU HA H 4.04 0.05 1 - 663 121 LEU HB2 H 1.98 0.05 2 - 664 121 LEU HD1 H 0.36 0.05 2 - 665 121 LEU CA C 58.60 0.5 1 - 666 121 LEU CB C 41.50 0.5 1 - 667 121 LEU CD1 C 19.30 0.5 2 - 668 121 LEU N N 117.83 0.7 1 - 669 122 LEU H H 8.56 0.02 1 - 670 122 LEU HA H 4.26 0.05 1 - 671 122 LEU HB2 H 2.00 0.05 2 - 672 122 LEU HD1 H 0.76 0.05 2 - 673 122 LEU CA C 58.10 0.5 1 - 674 122 LEU CB C 41.80 0.5 1 - 675 122 LEU CD1 C 25.60 0.5 2 - 676 122 LEU N N 120.03 0.7 1 - 677 123 GLY H H 8.24 0.02 1 - 678 123 GLY HA2 H 3.96 0.05 2 - 679 123 GLY CA C 46.70 0.5 1 - 681 124 ILE H H 8.66 0.02 1 - 682 124 ILE HA H 3.60 0.05 1 - 683 124 ILE HB H 1.79 0.05 1 - 684 124 ILE HG2 H 0.71 0.05 1 - 685 124 ILE HD1 H 0.55 0.05 1 - 686 124 ILE CA C 65.10 0.5 1 - 687 124 ILE CB C 37.40 0.5 1 - 688 124 ILE CG2 C 19.30 0.5 1 - 689 124 ILE CD1 C 14.60 0.5 1 - 690 124 ILE N N 123.63 0.7 1 - 691 125 GLN H H 8.50 0.02 1 - 692 125 GLN HA H 4.27 0.05 1 - 693 125 GLN CA C 60.20 0.5 1 - 694 125 GLN CB C 28.40 0.5 1 - 695 125 GLN N N 119.83 0.7 1 - 696 126 GLU H H 8.25 0.02 1 - 697 126 GLU HA H 4.08 0.05 1 - 698 126 GLU HB2 H 2.19 0.05 2 - 699 126 GLU CA C 58.60 0.5 1 - 700 126 GLU CB C 29.30 0.5 1 - 701 126 GLU N N 119.23 0.7 1 - 702 127 LEU H H 7.52 0.02 1 - 703 127 LEU HA H 4.02 0.05 1 - 704 127 LEU HD1 H 0.90 0.05 2 - 705 127 LEU CA C 55.80 0.5 1 - 706 127 LEU CB C 42.90 0.5 1 - 707 127 LEU CD1 C 23.00 0.5 2 - 708 127 LEU N N 120.83 0.7 1 - 709 128 LEU H H 7.44 0.02 1 - 710 128 LEU HA H 4.17 0.05 1 - 711 128 LEU CA C 56.90 0.5 1 - 712 128 LEU CB C 38.60 0.5 1 - 714 129 ASN H H 7.20 0.02 1 - 715 129 ASN HA H 5.02 0.05 1 - 716 129 ASN HB2 H 3.01 0.05 2 - 717 129 ASN HB3 H 2.48 0.05 2 - 718 129 ASN CA C 54.30 0.5 1 - 719 129 ASN CB C 40.90 0.5 1 - 720 129 ASN N N 111.83 0.7 1 - 721 130 GLU H H 7.73 0.02 1 - 722 130 GLU HA H 4.85 0.05 1 - 723 130 GLU HB2 H 2.29 0.05 2 - 724 130 GLU HB3 H 1.88 0.05 2 - 725 130 GLU CA C 53.10 0.5 1 - 726 130 GLU CB C 30.20 0.5 1 - 727 130 GLU N N 120.23 0.7 1 - 728 131 PRO HA H 4.47 0.05 1 - 729 131 PRO HB2 H 1.98 0.05 2 - 730 131 PRO HB3 H 2.11 0.05 2 - 731 131 PRO CA C 62.50 0.5 1 - 732 131 PRO CB C 32.10 0.5 1 - 733 132 ASN H H 9.49 0.02 1 - 734 132 ASN HA H 4.97 0.05 1 - 735 132 ASN HB2 H 3.02 0.05 2 - 736 132 ASN HB3 H 2.79 0.05 2 - 737 132 ASN CA C 51.40 0.5 1 - 738 132 ASN CB C 38.80 0.5 1 - 739 132 ASN N N 119.83 0.7 1 - 740 133 ILE H H 8.58 0.02 1 - 741 133 ILE HA H 3.94 0.05 1 - 742 133 ILE HB H 2.17 0.05 1 - 743 133 ILE CA C 62.20 0.5 1 - 744 133 ILE CB C 37.80 0.5 1 - 745 133 ILE N N 121.43 0.7 1 - 746 134 GLN H H 8.14 0.02 1 - 747 134 GLN HA H 4.26 0.05 1 - 748 134 GLN HB2 H 2.37 0.05 2 - 749 134 GLN HB3 H 2.01 0.05 2 - 750 134 GLN CA C 56.60 0.5 1 - 752 134 GLN N N 118.23 0.7 1 - 753 135 ASP H H 6.94 0.02 1 - 754 135 ASP HA H 5.00 0.05 1 - 755 135 ASP HB2 H 2.69 0.05 2 - 756 135 ASP HB3 H 2.30 0.05 2 - 757 135 ASP CA C 51.50 0.5 1 - 758 135 ASP CB C 41.90 0.5 1 - 759 135 ASP N N 117.43 0.7 1 - 760 136 PRO HA H 3.88 0.05 1 - 761 136 PRO CA C 62.80 0.5 1 - 762 136 PRO CB C 30.60 0.5 1 - 763 137 ALA H H 8.70 0.02 1 - 764 137 ALA HA H 4.05 0.05 1 - 765 137 ALA HB H 0.39 0.05 1 - 766 137 ALA CA C 52.30 0.5 1 - 767 137 ALA CB C 19.10 0.5 1 - 768 137 ALA N N 125.83 0.7 1 - 769 138 GLN H H 7.05 0.02 1 - 770 138 GLN HA H 4.68 0.05 1 - 771 138 GLN CA C 54.50 0.5 1 - 772 138 GLN CB C 30.70 0.5 1 - 773 138 GLN N N 116.93 0.7 1 - 774 139 ALA H H 8.72 0.02 1 - 775 139 ALA HA H 4.70 0.05 1 - 776 139 ALA HB H 1.53 0.05 1 - 777 139 ALA CA C 55.80 0.5 1 - 778 139 ALA CB C 18.80 0.5 1 - 779 139 ALA N N 128.03 0.7 1 - 780 140 GLU H H 9.23 0.02 1 - 781 140 GLU HA H 4.24 0.05 1 - 782 140 GLU CA C 60.50 0.5 1 - 783 140 GLU CB C 29.30 0.5 1 - 784 140 GLU N N 120.53 0.7 1 - 785 141 ALA H H 7.74 0.02 1 - 786 141 ALA HA H 3.88 0.05 1 - 787 141 ALA HB H 0.27 0.05 1 - 788 141 ALA CA C 55.00 0.5 1 - 789 141 ALA CB C 16.90 0.5 1 - 790 141 ALA N N 117.33 0.7 1 - 791 142 TYR H H 7.81 0.02 1 - 792 142 TYR HA H 3.90 0.05 1 - 793 142 TYR CA C 61.80 0.5 1 - 794 142 TYR N N 116.03 0.7 1 - 795 143 THR H H 8.54 0.02 1 - 796 143 THR HA H 3.71 0.05 1 - 797 143 THR HB H 4.34 0.05 1 - 798 143 THR HG2 H 1.25 0.05 1 - 799 143 THR CA C 67.20 0.5 1 - 800 143 THR CB C 69.00 0.5 1 - 801 143 THR CG2 C 21.00 0.5 1 - 802 143 THR N N 116.53 0.7 1 - 803 144 ILE H H 8.14 0.02 1 - 804 144 ILE HA H 3.85 0.05 1 - 805 144 ILE HB H 2.16 0.05 1 - 806 144 ILE CA C 65.00 0.5 1 - 807 144 ILE CB C 38.10 0.5 1 - 808 144 ILE N N 120.53 0.7 1 - 809 145 TYR H H 8.27 0.02 1 - 810 145 TYR HA H 3.89 0.05 1 - 811 145 TYR HB2 H 3.02 0.05 2 - 812 145 TYR HB3 H 3.48 0.05 2 - 813 145 TYR CA C 63.20 0.5 1 - 814 145 TYR CB C 38.20 0.5 1 - 815 145 TYR N N 119.93 0.7 1 - 816 146 CYS H H 7.61 0.02 1 - 817 146 CYS HA H 3.91 0.05 1 - 818 146 CYS HB2 H 2.72 0.05 2 - 819 146 CYS CA C 62.60 0.5 1 - 820 146 CYS CB C 28.10 0.5 1 - 821 146 CYS N N 112.03 0.7 1 - 822 147 GLN H H 8.28 0.02 1 - 823 147 GLN HA H 4.36 0.05 1 - 824 147 GLN CA C 57.10 0.5 1 - 825 147 GLN CB C 30.40 0.5 1 - 826 147 GLN N N 116.03 0.7 1 - 827 148 ASN H H 9.03 0.02 1 - 828 148 ASN HA H 4.83 0.05 1 - 829 148 ASN HB2 H 3.18 0.05 2 - 830 148 ASN CA C 51.90 0.5 1 - 831 148 ASN CB C 37.70 0.5 1 - 832 148 ASN N N 119.63 0.7 1 - 833 149 ARG H H 8.77 0.02 1 - 834 149 ARG HA H 3.99 0.05 1 - 835 149 ARG HB2 H 1.86 0.05 2 - 836 149 ARG HB3 H 1.65 0.05 4 - 837 149 ARG HG2 H 1.51 0.05 4 - 838 149 ARG CA C 57.60 0.5 1 - 839 149 ARG CB C 28.70 0.5 1 - 840 149 ARG N N 125.33 0.7 1 - 841 150 VAL H H 8.00 0.02 1 - 842 150 VAL HA H 3.88 0.05 1 - 843 150 VAL HB H 2.16 0.05 1 - 844 150 VAL HG1 H 1.09 0.05 2 - 845 150 VAL HG2 H 0.99 0.05 2 - 846 150 VAL CA C 66.30 0.5 1 - 847 150 VAL CB C 31.70 0.5 1 - 848 150 VAL N N 118.23 0.7 1 - 849 151 GLU H H 7.28 0.02 1 - 850 151 GLU HA H 4.13 0.05 1 - 851 151 GLU HB2 H 2.14 0.05 4 - 852 151 GLU HG2 H 2.45 0.05 4 - 853 151 GLU CA C 58.00 0.5 1 - 854 151 GLU CB C 28.90 0.5 1 - 855 151 GLU N N 122.23 0.7 1 - 856 152 TYR H H 8.53 0.02 1 - 857 152 TYR HA H 4.24 0.05 1 - 858 152 TYR CA C 63.40 0.5 1 - 859 152 TYR CB C 41.80 0.5 1 - 860 152 TYR N N 120.03 0.7 1 - 861 153 GLU H H 8.61 0.02 1 - 862 153 GLU HA H 3.73 0.05 1 - 863 153 GLU HB2 H 2.32 0.05 2 - 864 153 GLU HB3 H 2.07 0.05 2 - 865 153 GLU CA C 60.30 0.5 1 - 866 153 GLU CB C 28.80 0.5 1 - 867 153 GLU N N 117.63 0.7 1 - 868 154 LYS H H 7.83 0.02 1 - 869 154 LYS HA H 3.90 0.05 1 - 870 154 LYS HB2 H 1.92 0.05 2 - 871 154 LYS HE2 H 2.88 0.05 2 - 872 154 LYS CA C 60.30 0.5 1 - 873 154 LYS CB C 32.50 0.5 1 - 874 154 LYS N N 120.03 0.7 1 - 875 155 ARG H H 8.02 0.02 1 - 876 155 ARG HA H 3.85 0.05 1 - 877 155 ARG CA C 58.50 0.5 1 - 878 155 ARG CB C 29.20 0.5 1 - 879 155 ARG N N 120.03 0.7 1 - 880 156 VAL H H 8.29 0.02 1 - 881 156 VAL HA H 3.07 0.05 1 - 882 156 VAL HB H 1.52 0.05 1 - 883 156 VAL HG1 H 0.46 0.05 2 - 884 156 VAL CA C 66.80 0.5 1 - 885 156 VAL CB C 30.80 0.5 1 - 886 156 VAL N N 121.33 0.7 1 - 887 157 ARG H H 8.58 0.02 1 - 888 157 ARG HA H 4.14 0.05 1 - 889 157 ARG HB2 H 1.80 0.05 2 - 890 157 ARG CA C 59.90 0.5 1 - 891 157 ARG CB C 30.00 0.5 1 - 893 158 ALA H H 7.73 0.02 1 - 894 158 ALA HA H 4.15 0.05 1 - 895 158 ALA HB H 1.41 0.05 1 - 896 158 ALA CA C 55.20 0.5 1 - 897 158 ALA CB C 17.80 0.5 1 - 898 158 ALA N N 121.13 0.7 1 - 899 159 GLN H H 7.77 0.02 1 - 900 159 GLN HA H 4.14 0.05 1 - 901 159 GLN HB2 H 2.08 0.05 2 - 902 159 GLN HG2 H 2.40 0.05 2 - 906 160 ALA H H 8.37 0.02 1 - 907 160 ALA HA H 4.24 0.05 1 - 908 160 ALA HB H 1.57 0.05 1 - 912 161 LYS H H 7.43 0.02 1 - 913 161 LYS HA H 4.05 0.05 1 - 914 161 LYS HB2 H 1.92 0.05 1 - 918 162 LYS H H 7.61 0.02 1 - 919 162 LYS HA H 3.93 0.05 1 - 920 162 LYS HB2 H 1.62 0.05 2 - 924 163 PHE H H 7.40 0.02 1 - 925 163 PHE HA H 4.89 0.05 1 - 926 163 PHE HB2 H 3.58 0.05 2 - 930 164 ALA H H 7.17 0.02 1 - 931 164 ALA HA H 5.01 0.05 1 - 932 164 ALA HB H 1.53 0.05 1 - 936 165 PRO HA H 4.37 0.05 1 - 937 165 PRO HB2 H 2.29 0.05 2 - 938 165 PRO HB3 H 2.01 0.05 2 - 941 166 SER H H 7.97 0.02 1 - 942 166 SER HA H 4.26 0.05 1 - 943 166 SER HB2 H 3.88 0.05 2 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr4204.str.corr b/train_model/shifts/bmr4204.str.corr deleted file mode 100644 index 1509c19..0000000 --- a/train_model/shifts/bmr4204.str.corr +++ /dev/null @@ -1,993 +0,0 @@ -data_4204 - -#Corrected using PDB structure: 1GZZB -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 26 N HA 4.73 5.57 -# 60 Y HA 4.42 3.47 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.02 N/A N/A N/A N/A 0.20 -# -#bmr4204.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr4204.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.04 N/A N/A N/A N/A +/-0.06 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.795 N/A N/A N/A N/A 0.671 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.153 N/A N/A N/A N/A 0.227 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Three-Dimensional Structure of Human Insulin-Like Growth Factor-I (IGF-I) -Determined by 1H-NMR and Distance Geometry -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Sato A. . . - 2 Nishimura S. . . - 3 Ohkubo T. . . - 4 Kyogoku Y. . . - 5 Koyama S. . . - 6 Kobayashi M. . . - 7 Kobayashi T. Y. . - - stop_ - - _BMRB_accession_number 4204 - _BMRB_flat_file_name bmr4204.str - _Entry_type new - _Submission_date 1997-09-21 - _Accession_date 1997-09-21 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 399 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full -; - -Sato, A., Nishumura, S., Ohkubo, T.,Kyogoku, Y., Koyama, S., Kobatashi, M., -Yasuda,T., Kobayashi, Y., "Three-Dimensional Structure of Human Insulin-like -Growth Factor-I (IGF-I) Determined by 1H-NMR and Distance Geometry," -Int. J. Pept Protein Res. 41, 433-440 (1993). -; - _Citation_title -; -Three-Dimensional Structure of Human Insulin-like Growth Factor-I (IGF-I) -Determined by 1H-NMR and Distance Geometry -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code 93307857 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Sato A. . . - 2 Nishumura S. . . - 3 Ohkubo T. . . - 4 Kyogoku Y. . . - 5 Koyama S. . . - 6 Kobatashi M. . . - 7 Yasuda T. . . - 8 Kobayashi Y. . . - - stop_ - - _Journal_abbreviation 'Int. J. Pept. Protein Res.' - _Journal_name_full 'International Journal of Peptide and Protein Research' - _Journal_volume 41 - _Journal_issue . - _Page_first 433 - _Page_last 440 - _Year 1993 - - loop_ - _Keyword - - 'distance geometry' - 'human insulin-like growth factor-I' - 'solution conformation' - 'two-dimensional nuclear magnetic resonance' - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_IGF-I - _Saveframe_category molecular_system - - _Mol_system_name 'Insulin-like growth factor-I (Somatomedin C)' - _Abbreviation_common IGF-I - - loop_ - _Mol_system_component_name - _Mol_label - - IGF-I $IGF-I - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'fully oxidized' - - loop_ - _Biological_function - - 'growth hormone' - - stop_ - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 3GF1 "Insulin-Like Growth Factor (Nmr, 10 Structures)" . - PDB 2GF1 "Insulin-Like Growth Factor (Nmr, Minimum Average Structure)" . - PDB 1BQT "Three-Dimensional Structure Of Human Insulin-Like Growth Factor-I (Igf-I) Determined By 1h-Nmr And Distance Geometry, 6 Structures" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_IGF-I - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common 'Insulin-like growth factor-I (Somatomedin C)' - _Abbreviation_common IGF-I - _Molecular_mass 7649 - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 70 - _Mol_residue_sequence -; -GPETLCGAELVDALQFVCGD -RGFYFNKPTGYGSSSRRAPQ -TGIVDECCFRSCDLRRLEMY -CAPLKPAKSA -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 GLY 2 PRO 3 GLU 4 THR 5 LEU - 6 CYS 7 GLY 8 ALA 9 GLU 10 LEU - 11 VAL 12 ASP 13 ALA 14 LEU 15 GLN - 16 PHE 17 VAL 18 CYS 19 GLY 20 ASP - 21 ARG 22 GLY 23 PHE 24 TYR 25 PHE - 26 ASN 27 LYS 28 PRO 29 THR 30 GLY - 31 TYR 32 GLY 33 SER 34 SER 35 SER - 36 ARG 37 ARG 38 ALA 39 PRO 40 GLN - 41 THR 42 GLY 43 ILE 44 VAL 45 ASP - 46 GLU 47 CYS 48 CYS 49 PHE 50 ARG - 51 SER 52 CYS 53 ASP 54 LEU 55 ARG - 56 ARG 57 LEU 58 GLU 59 MET 60 TYR - 61 CYS 62 ALA 63 PRO 64 LEU 65 LYS - 66 PRO 67 ALA 68 LYS 69 SER 70 ALA - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1BQT "Three-Dimensional Structure Of HumanInsulin-Like Growth Factor-I (Igf-I) Determined By1h-Nmr And Distance Geometry, 6 Structures" 100.00 70 100 100 1e-36 - PDB 1GZR "B Chain B, Human Insulin-Like Growth Factor;Esrf Data" 100.00 70 100 100 1e-36 - PDB 1GZY "B Chain B, Human Insulin-Like Growth Factor;In-House Data" 100.00 70 100 100 1e-36 - PDB 1GZZ "B Chain B, Human Insulin-Like Growth Factor;Hamburg Data" 100.00 70 100 100 1e-36 - PDB 1H02 "B Chain B, Human Insulin-Like Growth Factor;Srs Daresbury Data" 100.00 70 100 100 1e-36 - PDB 1H59 "A Chain A, Complex Of Igfbp-5 With Igf-I" 100.00 70 100 100 1e-36 - PDB 1IMX "A Chain A, 1.8 Angstrom Crystal Structure OfIgf-1" 100.00 70 100 100 1e-36 - PDB 1PMX "A Chain A, Insulin-Like Growth Factor-IBound To A Phage-Derived Peptide" 100.00 70 100 100 1e-36 - PDB 2GF1 "Insulin-Like Growth Factor (Nmr, MinimumAverage Structure)" 100.00 70 100 100 1e-36 - PDB 3GF1 "Insulin-Like Growth Factor (Nmr, 10Structures)" 100.00 70 100 100 1e-36 - DBJ BAA01200.1 "Met-somatomedin C polypeptide[synthetic construct]" 98.59 71 100 100 1e-36 - DBJ BAA07897.1 "insulin-like growth factor I precursor[Suncus murinus]" 86.42 81 99 100 3e-36 - DBJ BAA01976.1 "prepro IGF-I [Capra hircus]" 45.45 154 99 99 4e-36 - DBJ BAB77524.1 "insulin-like growth factor-I [Caprahircus]" 44.03 159 99 99 4e-36 - EMBL CAA28759.1 "unnamed protein product [syntheticconstruct]" 51.09 137 100 100 1e-36 - EMBL CAA33746.1 "prepro-insulin-like growth factor I [Bostaurus]" 45.75 153 100 100 1e-36 - EMBL CAA40092.1 "IGF-1a [Homo sapiens]" 45.75 153 100 100 1e-36 - EMBL CAA40342.1 "insulin-like growth factor I [Homosapiens]" 45.75 153 100 100 1e-36 - EMBL CAA40093.1 "IGF-1b [Homo sapiens]" 35.90 195 100 100 1e-36 - GenBank AAA72579.1 "insulin-like growth factor" 98.59 71 100 100 1e-36 - GenBank AAA72763.1 "synthetic insulin-like growth factor" 98.59 71 100 100 1e-36 - GenBank AAA68952.1 "insulin-like growth factor precursor[Equus caballus]" 57.38 122 100 100 1e-36 - GenBank AAB47485.1 "prepro IGF-Ia [Equus caballus]" 55.12 127 100 100 1e-36 - GenBank AAA52789.1 "insulin-like growth factor I" 51.09 137 100 100 1e-36 - PIR PN0622 "insulin-like growth factor Ia precursor -dog (fragment)" 57.38 122 100 100 1e-36 - PIR A36552 "insulin-like growth factor 1a precursor -human" 51.09 137 100 100 1e-36 - PIR IGGP1 "insulin-like growth factor I precursor - guineapig" 51.09 137 100 100 1e-36 - PIR IGBO1 "insulin-like growth factor IA precursor -bovine (fragment)" 45.75 153 100 100 1e-36 - PIR S12825 "insulin-like growth factor I precursor - pig" 45.75 153 100 100 1e-36 - PRF 0912651A "somatomedin C" 100.00 70 100 100 1e-36 - PRF 2001274B "insulin-like growth factor I" 100.00 70 99 99 10e-36 - PRF 1203258A "insulin-like growth factor I" 53.85 130 100 100 1e-36 - PRF 2106155A "insulin-like growth factor I" 45.45 154 99 99 4e-36 - PRF 1001199A "insulin-like growth factor I precursor" 44.87 156 100 100 1e-36 - REF NP_999421.1 "insulin-like growth factor [Susscrofa]" 53.85 130 100 100 1e-36 - REF NP_000609.1 "insulin-like growth factor 1(somatomedin C); insulin-like growth factor 1(somatomedia C) [Homo sapiens]" 45.75 153 100 100 1e-36 - SWISS-PROT P33712 "IGF1_CANFA Insulin-like growth factor Iprecursor (IGF-I) (Somatomedin)" 57.38 122 100 100 1e-36 - SWISS-PROT P51458 "IGF1_HORSE Insulin-like growth factor Iprecursor (IGF-I) (Somatomedin)" 57.38 122 100 100 1e-36 - SWISS-PROT P16545 "IGF1_PIG Insulin-like growth factor I precursor(IGF-I) (Somatomedin)" 45.75 153 100 100 1e-36 - SWISS-PROT P07455 "IGF1_BOVIN Insulin-like growth factor Iprecursor (IGF-I) (Somatomedin)" 45.45 154 100 100 1e-36 - SWISS-PROT P05019 "IGFB_HUMAN Insulin-like growth factor IBprecursor (IGF-IB) (Somatomedin C)" 35.90 195 100 100 1e-36 - - stop_ - -save_ - - - ######################################## - # Molecular bond linkage definitions # - ######################################## - -save_crosslink_bond_definitions - _Saveframe_category crosslink_bonds - - - loop_ - _Bond_order - _Bond_type - _Atom_one_mol_system_component_name - _Atom_one_residue_seq_code - _Atom_one_atom_name - _Atom_two_mol_system_component_name - _Atom_two_residue_seq_code - _Atom_two_atom_name - _Details - - single disulfide IGF-I 6 SG IGF-I 48 SG -; -determined by chemical method -; - single disulfide IGF-I 18 SG IGF-I 61 SG -; -determined by chemical method -; - single disulfide IGF-I 47 SG IGF-I 52 SG -; -determined by chemical method -; - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $IGF-I human 9606 Eukaryota Metazoa Homo sapiens - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - - $IGF-I 'recombinant technology' 'E. coli' Escherichia coli - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Concentration_min_value - _Concentration_max_value - _Isotopic_labeling - - $IGF-I 10 mM 5 10 . - D20 90 % . . . - 'acetic acid' 10 % . . [U-2H] - - stop_ - -save_ - - -save_sample_two - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Concentration_min_value - _Concentration_max_value - _Isotopic_labeling - - $IGF-I 10 mM 5 10 . - D20 10 % . . . - H20 80 % . . . - 'acetic acid' 10 % . . [U-2H] - - stop_ - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer_one - _Saveframe_category NMR_spectrometer - - _Manufacturer JEOL - _Model GSX - _Field_strength 500 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment_one - _Saveframe_category NMR_applied_experiment - - _Experiment_name 'DQF-COSY, HOHAHA and NOESY' - _Sample_label $sample_one - _Details -; -ph dependence experiment -temperature dependence experiment -H/D exchange experiment -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_one - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 3.0 0.1 n/a - temperature 313 0.1 K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_one - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - TSP H 1 'methyl protons' ppm 0.00 internal direct spherical internal parallel_to_Bo 1.00 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_assignment_one - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_one - - stop_ - - _Sample_conditions_label $sample_conditions_one - _Chem_shift_reference_set_label $chemical_shift_reference_one - _Mol_system_component_name IGF-I - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 GLY HA2 H 3.91 0.003 2 - 2 1 GLY HA3 H 3.57 0.003 2 - 3 2 PRO HA H 4.44 0.003 1 - 4 2 PRO HB2 H 2.22 0.003 1 - 5 2 PRO HB3 H 2.22 0.003 1 - 6 2 PRO HG2 H 1.96 0.003 2 - 7 2 PRO HG3 H 1.90 0.003 2 - 8 2 PRO HD2 H 3.58 0.003 2 - 9 2 PRO HD3 H 3.52 0.003 2 - 10 3 GLU H H 8.54 0.003 1 - 11 3 GLU HA H 4.47 0.003 1 - 12 3 GLU HB2 H 2.11 0.003 2 - 13 3 GLU HB3 H 1.94 0.003 2 - 14 3 GLU HG2 H 2.41 0.003 1 - 15 3 GLU HG3 H 2.41 0.003 1 - 16 4 THR H H 7.92 0.003 1 - 17 4 THR HA H 4.41 0.003 1 - 18 4 THR HB H 4.25 0.003 1 - 19 4 THR HG2 H 1.07 0.003 1 - 20 5 LEU H H 8.20 0.003 1 - 21 5 LEU HA H 4.37 0.003 1 - 22 5 LEU HB2 H 1.53 0.003 1 - 23 5 LEU HB3 H 1.53 0.003 1 - 24 5 LEU HG H 1.40 0.003 1 - 25 5 LEU HD1 H 0.70 0.003 1 - 26 5 LEU HD2 H 0.70 0.003 1 - 27 6 CYS H H 8.09 0.003 1 - 28 6 CYS HA H 4.56 0.003 1 - 29 6 CYS HB2 H 3.00 0.003 1 - 30 6 CYS HB3 H 3.00 0.003 1 - 31 7 GLY H H 8.49 0.003 1 - 32 7 GLY HA2 H 3.87 0.003 2 - 33 7 GLY HA3 H 3.67 0.003 2 - 34 8 ALA H H 8.40 0.003 1 - 35 8 ALA HA H 3.99 0.003 1 - 36 8 ALA HB H 1.38 0.003 1 - 37 9 GLU H H 7.97 0.003 1 - 38 9 GLU HA H 4.01 0.003 1 - 39 9 GLU HB2 H 2.16 0.003 1 - 40 9 GLU HB3 H 2.16 0.003 1 - 41 9 GLU HG2 H 2.52 0.003 2 - 42 9 GLU HG3 H 2.44 0.003 2 - 43 10 LEU H H 7.40 0.003 1 - 44 10 LEU HA H 3.86 0.003 1 - 45 10 LEU HB2 H 1.66 0.003 1 - 46 10 LEU HB3 H 1.66 0.003 1 - 47 10 LEU HG H 1.31 0.003 1 - 48 10 LEU HD1 H 0.66 0.003 2 - 49 10 LEU HD2 H 0.64 0.003 2 - 50 11 VAL H H 7.42 0.003 1 - 51 11 VAL HA H 3.30 0.003 1 - 52 11 VAL HB H 2.01 0.003 1 - 53 11 VAL HG1 H 0.90 0.003 1 - 54 11 VAL HG2 H 0.90 0.003 1 - 55 12 ASP H H 7.99 0.003 1 - 56 12 ASP HA H 4.34 0.003 1 - 57 12 ASP HB2 H 2.90 0.003 2 - 58 12 ASP HB3 H 2.75 0.003 2 - 59 13 ALA H H 7.86 0.003 1 - 60 13 ALA HA H 4.03 0.003 1 - 61 13 ALA HB H 1.32 0.003 1 - 62 14 LEU H H 8.12 0.003 1 - 63 14 LEU HA H 3.78 0.003 1 - 64 14 LEU HB2 H 1.20 0.003 1 - 65 14 LEU HB3 H 1.20 0.003 1 - 66 14 LEU HG H 1.38 0.003 1 - 67 14 LEU HD1 H 0.58 0.003 2 - 68 14 LEU HD2 H 0.36 0.003 2 - 69 15 GLN H H 8.07 0.003 1 - 70 15 GLN HA H 4.04 0.003 1 - 71 15 GLN HB2 H 2.16 0.003 2 - 72 15 GLN HB3 H 2.02 0.003 2 - 73 15 GLN HG2 H 2.45 0.003 2 - 74 15 GLN HG3 H 2.35 0.003 2 - 75 15 GLN HE21 H 7.12 0.003 2 - 76 15 GLN HE22 H 6.66 0.003 2 - 77 16 PHE H H 7.64 0.003 1 - 78 16 PHE HA H 4.36 0.003 1 - 79 16 PHE HB2 H 3.17 0.003 1 - 80 16 PHE HB3 H 3.17 0.003 1 - 81 16 PHE HD1 H 7.14 0.003 1 - 82 16 PHE HD2 H 7.14 0.003 1 - 83 16 PHE HE1 H 7.18 0.003 1 - 84 16 PHE HE2 H 7.18 0.003 1 - 85 17 VAL H H 8.45 0.003 1 - 86 17 VAL HA H 3.63 0.003 1 - 87 17 VAL HB H 2.02 0.003 1 - 88 17 VAL HG1 H 1.04 0.003 2 - 89 17 VAL HG2 H 0.87 0.003 2 - 90 18 CYS H H 8.49 0.003 1 - 91 18 CYS HA H 4.78 0.003 1 - 92 18 CYS HB2 H 3.28 0.003 2 - 93 18 CYS HB3 H 2.87 0.003 2 - 94 19 GLY H H 7.65 0.003 1 - 95 19 GLY HA2 H 3.93 0.003 1 - 96 19 GLY HA3 H 3.93 0.003 1 - 97 20 ASP H H 8.63 0.003 1 - 98 20 ASP HA H 4.53 0.003 1 - 99 20 ASP HB2 H 2.86 0.003 1 - 100 20 ASP HB3 H 2.86 0.003 1 - 101 21 ARG H H 7.98 0.003 1 - 102 21 ARG HA H 4.16 0.003 1 - 103 21 ARG HB2 H 1.89 0.003 9 - 104 21 ARG HB3 H 1.98 0.003 9 - 105 21 ARG HG2 H 1.74 0.003 1 - 106 21 ARG HG3 H 1.74 0.003 9 - 107 21 ARG HD2 H 3.23 0.003 1 - 108 21 ARG HD3 H 3.23 0.003 1 - 109 21 ARG HE H 7.07 0.003 1 - 110 22 GLY H H 7.45 0.003 1 - 111 22 GLY HA2 H 3.95 0.003 2 - 112 22 GLY HA3 H 3.72 0.003 2 - 113 23 PHE H H 7.48 0.003 1 - 114 23 PHE HA H 4.99 0.003 1 - 115 23 PHE HB2 H 3.09 0.003 2 - 116 23 PHE HB3 H 2.82 0.003 2 - 117 23 PHE HD1 H 6.79 0.003 1 - 118 23 PHE HD2 H 6.79 0.003 1 - 119 23 PHE HE1 H 7.12 0.003 1 - 120 23 PHE HE2 H 7.12 0.003 1 - 121 23 PHE HZ H 7.07 0.003 1 - 122 24 TYR H H 8.38 0.003 1 - 123 24 TYR HA H 4.63 0.003 1 - 124 24 TYR HB2 H 3.02 0.003 2 - 125 24 TYR HB3 H 2.85 0.003 2 - 126 24 TYR HD1 H 6.99 0.003 1 - 127 24 TYR HD2 H 6.99 0.003 1 - 128 24 TYR HE1 H 6.72 0.003 1 - 129 24 TYR HE2 H 6.72 0.003 1 - 130 25 PHE H H 8.11 0.003 1 - 131 25 PHE HA H 4.64 0.003 1 - 132 25 PHE HB2 H 3.08 0.003 2 - 133 25 PHE HB3 H 2.91 0.003 2 - 134 25 PHE HD1 H 7.09 0.003 1 - 135 25 PHE HD2 H 7.09 0.003 1 - 136 26 ASN H H 8.04 0.003 1 - 137 26 ASN HA H 4.75 0.003 1 - 138 26 ASN HB2 H 2.71 0.003 2 - 139 26 ASN HB3 H 2.61 0.003 2 - 140 26 ASN HD21 H 7.41 0.003 2 - 141 26 ASN HD22 H 6.78 0.003 2 - 142 27 LYS H H 8.05 0.003 1 - 143 27 LYS HA H 4.45 0.003 1 - 144 27 LYS HB2 H 1.71 0.003 2 - 145 27 LYS HB3 H 1.61 0.003 2 - 146 27 LYS HG2 H 1.34 0.003 1 - 147 27 LYS HG3 H 1.34 0.003 1 - 148 27 LYS HD2 H 1.56 0.003 1 - 149 27 LYS HD3 H 1.56 0.003 1 - 150 27 LYS HE2 H 2.89 0.003 1 - 151 27 LYS HE3 H 2.89 0.003 1 - 152 28 PRO HA H 4.42 0.003 1 - 153 28 PRO HB2 H 2.15 0.003 1 - 154 28 PRO HB3 H 2.15 0.003 1 - 155 28 PRO HG2 H 1.94 0.003 2 - 156 28 PRO HG3 H 1.87 0.003 2 - 157 28 PRO HD2 H 3.69 0.003 2 - 158 28 PRO HD3 H 3.54 0.003 2 - 159 29 THR H H 8.01 0.003 1 - 160 29 THR HA H 4.28 0.003 1 - 161 29 THR HB H 4.15 0.003 1 - 162 29 THR HG2 H 1.14 0.003 1 - 163 30 GLY H H 8.15 0.003 1 - 164 30 GLY HA2 H 3.91 0.003 2 - 165 30 GLY HA3 H 3.86 0.003 2 - 166 31 TYR H H 7.99 0.003 1 - 167 31 TYR HA H 4.51 0.003 1 - 168 31 TYR HB2 H 3.01 0.003 2 - 169 31 TYR HB3 H 2.91 0.003 2 - 170 31 TYR HD1 H 7.04 0.003 1 - 171 31 TYR HD2 H 7.04 0.003 1 - 172 31 TYR HE1 H 6.77 0.003 1 - 173 31 TYR HE2 H 6.77 0.003 1 - 174 32 GLY H H 8.26 0.003 1 - 175 32 GLY HA2 H 3.94 0.003 2 - 176 32 GLY HA3 H 3.86 0.003 2 - 177 33 SER H H 8.11 0.003 1 - 178 33 SER HA H 4.42 0.003 1 - 179 33 SER HB2 H 3.89 0.003 2 - 180 33 SER HB3 H 3.82 0.003 2 - 181 34 SER H H 8.27 0.003 1 - 182 34 SER HA H 4.46 0.003 1 - 183 34 SER HB2 H 3.93 0.003 2 - 184 34 SER HB3 H 3.85 0.003 2 - 185 35 SER H H 8.09 0.003 1 - 186 35 SER HA H 4.39 0.003 1 - 187 35 SER HB2 H 3.87 0.003 2 - 188 35 SER HB3 H 3.81 0.003 2 - 189 36 ARG H H 8.07 0.003 1 - 190 36 ARG HA H 4.28 0.003 1 - 191 36 ARG HB2 H 1.82 0.003 2 - 192 36 ARG HB3 H 1.07 0.003 2 - 193 36 ARG HG2 H 1.57 0.003 1 - 194 36 ARG HG3 H 1.57 0.003 1 - 195 36 ARG HD2 H 3.17 0.003 1 - 196 36 ARG HD3 H 3.17 0.003 1 - 197 36 ARG HE H 7.14 0.003 1 - 198 37 ARG H H 8.03 0.003 1 - 199 37 ARG HA H 4.29 0.003 1 - 200 37 ARG HB2 H 1.66 0.003 2 - 201 37 ARG HB3 H 1.55 0.003 2 - 202 37 ARG HG2 H 1.76 0.003 1 - 203 37 ARG HG3 H 1.76 0.003 1 - 204 37 ARG HD2 H 3.12 0.003 1 - 205 37 ARG HD3 H 3.12 0.003 1 - 206 37 ARG HE H 7.08 0.003 1 - 207 38 ALA H H 8.03 0.003 1 - 208 38 ALA HA H 4.54 0.003 1 - 209 38 ALA HB H 1.29 0.003 1 - 210 39 PRO HA H 4.38 0.003 1 - 211 39 PRO HB2 H 2.20 0.003 1 - 212 39 PRO HB3 H 2.20 0.003 1 - 213 39 PRO HG2 H 1.94 0.003 2 - 214 39 PRO HG3 H 1.83 0.003 2 - 215 39 PRO HD2 H 3.71 0.003 2 - 216 39 PRO HD3 H 3.58 0.003 2 - 217 40 GLN H H 8.37 0.003 1 - 218 40 GLN HA H 4.33 0.003 1 - 219 40 GLN HB2 H 2.08 0.003 2 - 220 40 GLN HB3 H 1.93 0.003 2 - 221 40 GLN HG2 H 2.32 0.003 1 - 222 40 GLN HG3 H 2.32 0.003 1 - 223 40 GLN HE21 H 7.35 0.003 2 - 224 40 GLN HE22 H 6.71 0.003 2 - 225 41 THR H H 7.93 0.003 1 - 226 41 THR HA H 4.29 0.003 1 - 227 41 THR HB H 4.20 0.003 1 - 228 41 THR HG2 H 1.16 0.003 1 - 229 42 GLY H H 8.34 0.003 1 - 230 42 GLY HA2 H 4.09 0.003 2 - 231 42 GLY HA3 H 4.02 0.003 2 - 232 43 ILE H H 7.78 0.003 1 - 233 43 ILE HA H 3.88 0.003 1 - 234 43 ILE HB H 1.36 0.003 1 - 235 43 ILE HG12 H 1.17 0.003 2 - 236 43 ILE HG13 H 0.94 0.003 2 - 237 43 ILE HG2 H 0.69 0.003 1 - 238 43 ILE HD1 H 0.61 0.003 1 - 239 44 VAL H H 7.77 0.003 1 - 240 44 VAL HA H 3.58 0.003 1 - 241 44 VAL HB H 1.91 0.003 1 - 242 44 VAL HG1 H 0.81 0.003 2 - 243 44 VAL HG2 H 0.71 0.003 2 - 244 45 ASP H H 7.89 0.003 1 - 245 45 ASP HA H 4.44 0.003 1 - 246 45 ASP HB2 H 3.01 0.003 2 - 247 45 ASP HB3 H 2.81 0.003 2 - 248 46 GLU H H 7.88 0.003 1 - 249 46 GLU HA H 4.11 0.003 1 - 250 46 GLU HB2 H 2.05 0.003 1 - 251 46 GLU HB3 H 2.05 0.003 1 - 252 46 GLU HG2 H 2.45 0.003 1 - 253 46 GLU HG3 H 2.45 0.003 1 - 254 47 CYS H H 8.13 0.003 1 - 255 47 CYS HA H 4.80 0.003 1 - 256 47 CYS HB2 H 3.20 0.003 2 - 257 47 CYS HB3 H 3.00 0.003 2 - 258 48 CYS H H 7.91 0.003 1 - 259 48 CYS HA H 4.50 0.003 1 - 260 48 CYS HB2 H 3.19 0.003 2 - 261 48 CYS HB3 H 2.70 0.003 2 - 262 49 PHE H H 7.73 0.003 1 - 263 49 PHE HA H 4.63 0.003 1 - 264 49 PHE HB2 H 3.32 0.003 2 - 265 49 PHE HB3 H 3.02 0.003 2 - 266 49 PHE HD1 H 7.21 0.003 1 - 267 49 PHE HD2 H 7.21 0.003 1 - 268 50 ARG H H 7.65 0.003 1 - 269 50 ARG HA H 4.46 0.003 1 - 270 50 ARG HB2 H 1.90 0.003 2 - 271 50 ARG HB3 H 1.81 0.003 2 - 272 50 ARG HG2 H 1.60 0.003 1 - 273 50 ARG HG3 H 1.60 0.003 1 - 274 50 ARG HD2 H 3.17 0.003 1 - 275 50 ARG HD3 H 3.17 0.003 1 - 276 50 ARG HE H 7.14 0.003 1 - 277 51 SER H H 7.83 0.003 1 - 278 51 SER HA H 4.45 0.003 1 - 279 51 SER HB2 H 3.76 0.003 1 - 280 51 SER HB3 H 3.76 0.003 1 - 281 52 CYS H H 8.87 0.003 1 - 282 52 CYS HA H 4.88 0.003 1 - 283 52 CYS HB2 H 3.28 0.003 2 - 284 52 CYS HB3 H 3.14 0.003 2 - 285 53 ASP H H 8.00 0.003 1 - 286 53 ASP HA H 4.66 0.003 1 - 287 53 ASP HB2 H 2.93 0.003 2 - 288 53 ASP HB3 H 2.80 0.003 2 - 289 54 LEU H H 8.35 0.003 1 - 290 54 LEU HA H 3.94 0.003 1 - 291 54 LEU HB2 H 1.58 0.003 1 - 292 54 LEU HB3 H 1.58 0.003 1 - 293 54 LEU HG H 1.65 0.003 1 - 294 54 LEU HD1 H 0.92 0.003 2 - 295 54 LEU HD2 H 0.84 0.003 2 - 296 55 ARG H H 7.98 0.003 1 - 297 55 ARG HA H 3.95 0.003 1 - 298 55 ARG HB2 H 1.68 0.003 2 - 299 55 ARG HB3 H 1.60 0.003 2 - 300 55 ARG HG2 H 1.81 0.003 1 - 301 55 ARG HG3 H 1.81 0.003 1 - 302 55 ARG HD2 H 3.18 0.003 1 - 303 55 ARG HD3 H 3.18 0.003 1 - 304 55 ARG HE H 7.31 0.003 1 - 305 56 ARG H H 7.70 0.003 1 - 306 56 ARG HA H 4.14 0.003 1 - 307 56 ARG HB2 H 1.98 0.003 2 - 308 56 ARG HB3 H 1.92 0.003 2 - 309 56 ARG HG2 H 1.74 0.003 1 - 310 56 ARG HG3 H 1.74 0.003 1 - 311 56 ARG HD2 H 3.28 0.003 1 - 312 56 ARG HD3 H 3.28 0.003 1 - 313 56 ARG HE H 7.35 0.003 1 - 314 57 LEU H H 7.80 0.003 1 - 315 57 LEU HA H 4.10 0.003 1 - 316 57 LEU HB2 H 1.50 0.003 1 - 317 57 LEU HB3 H 1.50 0.003 1 - 318 57 LEU HG H 1.72 0.003 1 - 319 57 LEU HD1 H 0.74 0.003 2 - 320 57 LEU HD2 H 0.71 0.003 2 - 321 58 GLU H H 7.89 0.003 1 - 322 58 GLU HA H 4.15 0.003 1 - 323 58 GLU HB2 H 2.06 0.003 1 - 324 58 GLU HB3 H 2.06 0.003 1 - 325 58 GLU HG2 H 2.52 0.003 2 - 326 58 GLU HG3 H 2.36 0.003 2 - 327 59 MET H H 7.54 0.003 1 - 328 59 MET HA H 4.16 0.003 1 - 329 59 MET HB2 H 1.99 0.003 2 - 330 59 MET HB3 H 1.87 0.003 2 - 331 59 MET HG2 H 2.46 0.003 1 - 332 59 MET HG3 H 2.46 0.003 1 - 333 59 MET HE H 1.87 0.003 1 - 334 60 TYR H H 7.82 0.003 1 - 335 60 TYR HA H 4.44 0.003 1 - 336 60 TYR HB2 H 3.43 0.003 2 - 337 60 TYR HB3 H 2.88 0.003 2 - 338 60 TYR HD1 H 7.26 0.003 1 - 339 60 TYR HD2 H 7.26 0.003 1 - 340 60 TYR HE1 H 6.69 0.003 1 - 341 60 TYR HE2 H 6.69 0.003 1 - 342 61 CYS H H 7.37 0.003 1 - 343 61 CYS HA H 4.98 0.003 1 - 344 61 CYS HB2 H 3.16 0.003 2 - 345 61 CYS HB3 H 2.80 0.003 2 - 346 62 ALA H H 8.18 0.003 1 - 347 62 ALA HA H 4.38 0.003 1 - 348 62 ALA HB H 1.19 0.003 1 - 349 63 PRO HA H 4.33 0.003 1 - 350 63 PRO HB2 H 2.22 0.003 1 - 351 63 PRO HB3 H 2.22 0.003 1 - 352 63 PRO HG2 H 1.95 0.003 2 - 353 63 PRO HG3 H 1.86 0.003 2 - 354 63 PRO HD2 H 3.75 0.003 2 - 355 63 PRO HD3 H 3.58 0.003 2 - 356 64 LEU H H 8.12 0.003 1 - 357 64 LEU HA H 4.21 0.003 1 - 358 64 LEU HB2 H 1.53 0.003 1 - 359 64 LEU HB3 H 1.53 0.003 1 - 360 64 LEU HG H 1.50 0.003 1 - 361 64 LEU HD1 H 0.86 0.003 2 - 362 64 LEU HD2 H 0.82 0.003 2 - 363 65 LYS H H 8.13 0.003 1 - 364 65 LYS HA H 4.56 0.003 1 - 365 65 LYS HB2 H 1.76 0.003 2 - 366 65 LYS HB3 H 1.64 0.003 2 - 367 65 LYS HG2 H 1.40 0.003 1 - 368 65 LYS HG3 H 1.40 0.003 1 - 369 65 LYS HD2 H 1.65 0.003 1 - 370 65 LYS HD3 H 1.65 0.003 1 - 371 65 LYS HE2 H 2.97 0.003 1 - 372 65 LYS HE3 H 2.97 0.003 1 - 373 66 PRO HA H 4.35 0.003 1 - 374 66 PRO HB2 H 2.21 0.003 1 - 375 66 PRO HB3 H 2.21 0.003 1 - 376 66 PRO HG2 H 1.93 0.003 2 - 377 66 PRO HG3 H 1.85 0.003 2 - 378 66 PRO HD2 H 3.75 0.003 2 - 379 66 PRO HD3 H 3.58 0.003 2 - 380 67 ALA H H 8.22 0.003 1 - 381 67 ALA HA H 4.26 0.003 1 - 382 67 ALA HB H 1.34 0.003 1 - 383 68 LYS H H 8.10 0.003 9 - 384 68 LYS HA H 4.30 0.003 1 - 385 68 LYS HB2 H 1.80 0.003 2 - 386 68 LYS HB3 H 1.72 0.003 2 - 387 68 LYS HG2 H 1.39 0.003 1 - 388 68 LYS HG3 H 1.39 0.003 1 - 389 68 LYS HD2 H 1.64 0.003 1 - 390 68 LYS HD3 H 1.64 0.003 1 - 391 68 LYS HE2 H 2.97 0.003 1 - 392 68 LYS HE3 H 2.97 0.003 1 - 393 69 SER H H 8.14 0.003 1 - 394 69 SER HA H 4.40 0.003 1 - 395 69 SER HB2 H 3.90 0.003 2 - 396 69 SER HB3 H 3.83 0.003 2 - 397 70 ALA H H 8.12 0.003 9 - 398 70 ALA HA H 4.33 0.003 1 - 399 70 ALA HB H 1.27 0.003 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr4222.str.corr b/train_model/shifts/bmr4222.str.corr deleted file mode 100644 index 10e55ef..0000000 --- a/train_model/shifts/bmr4222.str.corr +++ /dev/null @@ -1,1046 +0,0 @@ -data_4222 - -#Corrected using PDB structure: 1IV9A -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 3 W HA 4.70 5.49 -# 63 Y HA 5.50 4.76 -# 82 R HA 5.51 4.22 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.00 N/A N/A N/A N/A N/A -# -#bmr4222.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr4222.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.05 N/A N/A N/A N/A N/A -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.826 N/A N/A N/A N/A N/A -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.172 N/A N/A N/A N/A N/A -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -High-Resolution Solution Structure of a Sweet Protein Single-Chain Monellin -(SCM) determined by Nuclear Magnetic Resonance Spectroscopy and Dynamical -Simulated Annealing Calculations -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Lee Seok-Yong . . - 2 Lee Jung-Hoon . . - 3 Chang Ho-Jin . . - 4 Cho JM . . - 5 Jung Jin-Won . . - 6 Lee Weontae . . - - stop_ - - _BMRB_accession_number 4222 - _BMRB_flat_file_name bmr4222.str - _Entry_type new - _Submission_date 1998-08-06 - _Accession_date 1998-08-06 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 465 - '15N chemical shifts' 86 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Solution structure of a sweet protein single-chain monellin determined by -nuclear magnetic resonance and dynamical simulated annealing calculations -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code 99155206 - _PubMed_ID 10029527 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Lee Seok-Yong . . - 2 Lee Jung-Hoon . . - 3 Chang Ho-Jin . . - 4 Cho JM . . - 5 Jung Jin-Won . . - 6 Lee Weontae . . - - stop_ - - _Journal_abbreviation Biochemistry - _Journal_name_full Biochemistry - _Journal_volume 38 - _Journal_issue ? - _Page_first 2340 - _Page_last 2346 - _Year 1999 - - loop_ - _Keyword - - 'sweet protein' - 'sweet receptor binding' - 'alpha/beta motif' - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_monellin - _Saveframe_category molecular_system - - _Mol_system_name monellin - _Abbreviation_common monellin - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - monellin $monellin - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'not reported' - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1MOL "A Chain A, Monellin (Single-Chain, Fused)" . - PDB 1MNL "High-Resolution Solution Structure Of A Sweet Protein Single-Chain Monellin (Scm) Determined By Nuclear Magnetic Resonance Spectroscopy And Dynamical Simulated Annealing Calculations, 21 Structures" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_monellin - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common monellin - _Name_variant . - _Abbreviation_common monellin - _Mol_thiol_state 'not reported' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 94 - _Mol_residue_sequence -; -GEWEIIDIGPFTQNLGKFAV -DEENKIGQYGRLTFNKVIRP -CMKKTIYENEREIKGYEYQL -YVYASDKLFRADISEDYKTR -GRKLLRFNGPVPPP -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 GLY 2 GLU 3 TRP 4 GLU 5 ILE - 6 ILE 7 ASP 8 ILE 9 GLY 10 PRO - 11 PHE 12 THR 13 GLN 14 ASN 15 LEU - 16 GLY 17 LYS 18 PHE 19 ALA 20 VAL - 21 ASP 22 GLU 23 GLU 24 ASN 25 LYS - 26 ILE 27 GLY 28 GLN 29 TYR 30 GLY - 31 ARG 32 LEU 33 THR 34 PHE 35 ASN - 36 LYS 37 VAL 38 ILE 39 ARG 40 PRO - 41 CYS 42 MET 43 LYS 44 LYS 45 THR - 46 ILE 47 TYR 48 GLU 49 ASN 50 GLU - 51 ARG 52 GLU 53 ILE 54 LYS 55 GLY - 56 TYR 57 GLU 58 TYR 59 GLN 60 LEU - 61 TYR 62 VAL 63 TYR 64 ALA 65 SER - 66 ASP 67 LYS 68 LEU 69 PHE 70 ARG - 71 ALA 72 ASP 73 ILE 74 SER 75 GLU - 76 ASP 77 TYR 78 LYS 79 THR 80 ARG - 81 GLY 82 ARG 83 LYS 84 LEU 85 LEU - 86 ARG 87 PHE 88 ASN 89 GLY 90 PRO - 91 VAL 92 PRO 93 PRO 94 PRO - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1N98 "B Chain B, Crystal Structure Of All-DMonellin At 1.8 A Resolution" 195.83 48 100 100 4e-22 - PDB 1KRL "B Chain B, Crystal Structure Of RacemicDl-Monellin In P-1" 188.00 50 100 100 4e-22 - PDB 3MON "B Chain B, Monellin" 188.00 50 100 100 2e-23 - PDB 4MON "B Chain B, Orthorhombic Monellin" 188.00 50 100 100 2e-23 - PDB 1FUW "A Chain A, Solution Structure And BackboneDynamics Of A Double Mutant Single-Chain Monellin(Scm)Determined By Nuclear Magnetic Resonance Spectroscopy" 103.30 91 98 100 2e-47 - PDB 1MNL "High-Resolution Solution Structure Of ASweet Protein Single-Chain Monellin (Scm) Determined ByNuclear Magnetic Resonance Spectroscopy And DynamicalSimulated Annealing Calculations, 21 Structures" 100.00 94 100 100 10e-51 - PDB 1MOL "A Chain A, Monellin (Single-Chain, Fused)" 100.00 94 100 100 10e-51 - PDB 1FA3 "A Chain A, Solution Structure Of Mnei, ASweet Protein" 97.92 96 98 98 3e-49 - PDB 1IV7 "A Chain A, Crystal Structure Of Single ChainMonellin" 97.92 96 98 98 3e-49 - GenBank AAG21344.1 "monellin [synthetic construct]" 101.08 93 98 98 5e-48 - PIR MLDIB "monellin chain B [validated] - serendipityberry" 184.31 51 100 100 4e-22 - PRF 761801B "monellin B" 188.00 50 100 100 2e-23 - SWISS-PROT P02882 "MONB_DIOCU Monellin chain B (Monellin chainII)" 188.00 50 100 100 4e-22 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $monellin 'Serendipity Berry' 3457 Eukaryota . Dioscoreophyllum cumminsii - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $monellin 'recombinant technology' "baker's yeast" Saccharomyces cerevisiae . . - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $monellin . mM . - - stop_ - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DMX - _Field_strength 600 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Details -; -TOCSY -NOESY -DQF-COSY -1H-15N HSQC -1H-15N HMQC-J -1H-15N NOESY-HSQC -1H-15N HOHAHA-HMQC -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_cond_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 7.0 . n/a - temperature 298 . K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - _Indirect_shift_ratio_citation_label - - . H 1 . . . . . . . . . . - . N 15 . . . . . . . . . . - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chem_shift_set_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_cond_1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name monellin - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 2 GLU N N 118.72 . . - 2 2 GLU H H 8.26 . . - 3 2 GLU HA H 4.23 . . - 4 2 GLU HB2 H 0.83 . . - 5 2 GLU HB3 H 0.83 . . - 6 3 TRP N N 118.82 . . - 7 3 TRP H H 8.20 . . - 8 3 TRP HA H 4.70 . . - 9 3 TRP HB2 H 3.00 . . - 10 3 TRP HB3 H 3.00 . . - 11 3 TRP HD1 H 7.22 . . - 12 3 TRP HE1 H 10.10 . . - 13 4 GLU N N 123.00 . . - 14 4 GLU H H 9.41 . . - 15 4 GLU HA H 4.80 . . - 16 4 GLU HB2 H 1.98 . . - 17 4 GLU HB3 H 1.98 . . - 18 4 GLU HG2 H 2.30 . . - 19 4 GLU HG3 H 2.30 . . - 20 5 ILE N N 121.25 . . - 21 5 ILE H H 9.20 . . - 22 5 ILE HA H 4.82 . . - 23 5 ILE HG12 H 0.95 . . - 24 5 ILE HG13 H 0.95 . . - 25 6 ILE N N 120.22 . . - 26 6 ILE H H 8.22 . . - 27 6 ILE HA H 4.73 . . - 28 6 ILE HB H 2.72 . . - 29 6 ILE HG12 H 2.00 . . - 30 6 ILE HG13 H 2.00 . . - 31 6 ILE HD1 H 2.56 . . - 32 7 ASP N N 120.39 . . - 33 7 ASP H H 8.65 . . - 34 7 ASP HA H 4.72 . . - 35 7 ASP HB2 H 1.40 . . - 36 7 ASP HB3 H 1.40 . . - 37 8 ILE N N 126.62 . . - 38 8 ILE H H 8.60 . . - 39 8 ILE HA H 5.21 . . - 40 8 ILE HB H 1.50 . . - 41 8 ILE HG12 H 0.57 . . - 42 8 ILE HG13 H 0.57 . . - 44 9 GLY H H 8.21 . . - 45 9 GLY HA2 H 4.23 . . - 46 9 GLY HA3 H 4.23 . . - 47 10 PRO HA H 4.46 . . - 48 10 PRO HB2 H 2.05 . . - 49 10 PRO HB3 H 2.05 . . - 50 10 PRO HG2 H 1.97 . . - 51 10 PRO HG3 H 1.97 . . - 52 10 PRO HD2 H 3.66 . . - 53 10 PRO HD3 H 3.66 . . - 54 11 PHE N N 120.70 . . - 55 11 PHE H H 8.53 . . - 56 11 PHE HA H 4.22 . . - 57 11 PHE HB2 H 2.10 . . - 58 11 PHE HB3 H 2.10 . . - 59 11 PHE HD1 H 7.10 . . - 60 11 PHE HD2 H 7.10 . . - 61 12 THR N N 113.95 . . - 62 12 THR H H 7.68 . . - 63 12 THR HA H 3.70 . . - 64 12 THR HB H 4.23 . . - 65 12 THR HG2 H 1.41 . . - 66 13 GLN N N 121.20 . . - 67 13 GLN H H 8.52 . . - 68 13 GLN HA H 4.21 . . - 69 13 GLN HB2 H 2.63 . . - 70 13 GLN HB3 H 2.63 . . - 71 14 ASN N N 116.60 . . - 72 14 ASN H H 8.00 . . - 73 14 ASN HA H 4.20 . . - 74 14 ASN HB2 H 2.75 . . - 75 14 ASN HB3 H 2.58 . . - 76 15 LEU N N 121.67 . . - 77 15 LEU H H 7.35 . . - 78 15 LEU HA H 3.70 . . - 79 15 LEU HB2 H 1.80 . . - 80 15 LEU HB3 H 1.80 . . - 81 15 LEU HG H 1.00 . . - 82 15 LEU HD1 H 0.09 . . - 83 15 LEU HD2 H 0.09 . . - 84 16 GLY N N 106.33 . . - 85 16 GLY H H 7.83 . . - 86 16 GLY HA2 H 3.38 . . - 87 16 GLY HA3 H 3.38 . . - 88 17 LYS N N 122.57 . . - 89 17 LYS H H 7.40 . . - 90 17 LYS HA H 2.90 . . - 91 17 LYS HB2 H 1.22 . . - 92 17 LYS HB3 H 1.22 . . - 93 17 LYS HG2 H 0.78 . . - 94 17 LYS HG3 H 0.78 . . - 95 17 LYS HD2 H 1.53 . . - 96 17 LYS HD3 H 1.53 . . - 97 17 LYS HE2 H 2.97 . . - 98 17 LYS HE3 H 2.97 . . - 99 18 PHE N N 119.19 . . - 100 18 PHE H H 7.48 . . - 101 18 PHE HA H 4.23 . . - 102 18 PHE HB2 H 3.22 . . - 103 18 PHE HB3 H 3.22 . . - 104 19 ALA N N 119.96 . . - 105 19 ALA H H 8.13 . . - 106 19 ALA HA H 3.50 . . - 107 20 VAL N N 115.94 . . - 108 20 VAL H H 7.78 . . - 109 20 VAL HA H 2.93 . . - 110 20 VAL HB H 2.00 . . - 111 20 VAL HG1 H 0.70 . . - 112 20 VAL HG2 H 0.70 . . - 113 21 ASP N N 122.50 . . - 114 21 ASP H H 8.59 . . - 115 21 ASP HA H 3.82 . . - 116 22 GLU N N 118.25 . . - 117 22 GLU H H 8.25 . . - 118 22 GLU HA H 3.62 . . - 119 22 GLU HB2 H 0.92 . . - 120 22 GLU HB3 H 0.92 . . - 121 22 GLU HG2 H 1.66 . . - 122 22 GLU HG3 H 1.34 . . - 123 23 GLU N N 123.18 . . - 124 23 GLU H H 8.38 . . - 125 23 GLU HA H 3.83 . . - 126 24 ASN N N 121.55 . . - 127 24 ASN H H 8.79 . . - 128 24 ASN HA H 4.48 . . - 129 24 ASN HB2 H 2.62 . . - 130 24 ASN HB3 H 2.82 . . - 131 25 LYS N N 118.91 . . - 132 25 LYS H H 7.18 . . - 133 25 LYS HA H 3.92 . . - 134 25 LYS HB2 H 1.84 . . - 135 25 LYS HB3 H 1.84 . . - 136 26 ILE N N 119.02 . . - 137 26 ILE H H 7.21 . . - 138 26 ILE HA H 3.73 . . - 139 26 ILE HB H 1.87 . . - 140 26 ILE HG12 H 1.02 . . - 141 26 ILE HG13 H 1.82 . . - 142 27 GLY N N 104.24 . . - 143 27 GLY H H 8.19 . . - 144 27 GLY HA2 H 3.95 . . - 145 27 GLY HA3 H 3.70 . . - 146 28 GLN N N 119.49 . . - 147 28 GLN H H 7.00 . . - 148 28 GLN HA H 3.83 . . - 149 28 GLN HB2 H 1.60 . . - 150 28 GLN HB3 H 1.60 . . - 151 28 GLN HG2 H 1.80 . . - 152 28 GLN HG3 H 1.80 . . - 153 29 TYR N N 116.70 . . - 154 29 TYR H H 8.60 . . - 155 29 TYR HA H 4.70 . . - 156 29 TYR HB2 H 3.38 . . - 157 29 TYR HB3 H 3.38 . . - 158 30 GLY N N 106.44 . . - 159 30 GLY H H 7.26 . . - 160 30 GLY HA2 H 4.04 . . - 161 30 GLY HA3 H 3.62 . . - 162 31 ARG N N 122.80 . . - 163 31 ARG H H 8.46 . . - 164 31 ARG HA H 3.70 . . - 165 32 LEU N N 126.15 . . - 166 32 LEU H H 9.45 . . - 167 32 LEU HA H 4.80 . . - 168 32 LEU HB2 H 1.74 . . - 169 32 LEU HB3 H 1.74 . . - 170 32 LEU HG H 1.32 . . - 171 32 LEU HD1 H 0.80 . . - 172 32 LEU HD2 H 0.80 . . - 173 33 THR N N 117.33 . . - 174 33 THR H H 8.43 . . - 175 33 THR HA H 4.15 . . - 176 33 THR HB H 3.92 . . - 177 33 THR HG2 H 0.80 . . - 178 34 PHE N N 117.67 . . - 179 34 PHE H H 9.40 . . - 180 34 PHE HA H 4.12 . . - 181 35 ASN N N 125.48 . . - 182 35 ASN H H 8.38 . . - 183 35 ASN HA H 4.71 . . - 184 35 ASN HB2 H 2.70 . . - 185 35 ASN HB3 H 2.50 . . - 186 36 LYS N N 110.32 . . - 187 36 LYS H H 7.13 . . - 188 36 LYS HA H 4.40 . . - 189 37 VAL N N 121.48 . . - 190 37 VAL H H 9.27 . . - 191 37 VAL HA H 4.98 . . - 192 37 VAL HB H 1.92 . . - 193 37 VAL HG1 H 1.12 . . - 194 37 VAL HG2 H 1.22 . . - 195 38 ILE N N 117.74 . . - 196 38 ILE H H 7.82 . . - 197 38 ILE HA H 4.76 . . - 198 38 ILE HB H 2.00 . . - 199 38 ILE HG12 H 0.90 . . - 200 38 ILE HG13 H 0.60 . . - 201 38 ILE HD1 H 8.80 . . - 203 39 ARG H H 8.70 . . - 204 39 ARG HA H 4.74 . . - 205 40 PRO HA H 4.32 . . - 206 40 PRO HB2 H 2.11 . . - 207 40 PRO HB3 H 2.22 . . - 208 40 PRO HG2 H 1.98 . . - 209 40 PRO HG3 H 1.98 . . - 210 40 PRO HD2 H 3.63 . . - 211 40 PRO HD3 H 3.63 . . - 212 41 CYS N N 124.71 . . - 213 41 CYS H H 8.98 . . - 214 41 CYS HA H 4.93 . . - 215 41 CYS HB2 H 2.80 . . - 216 41 CYS HB3 H 2.88 . . - 217 41 CYS HG H 1.92 . . - 218 42 MET N N 124.08 . . - 219 42 MET H H 8.19 . . - 220 42 MET HA H 5.72 . . - 221 42 MET HB2 H 1.78 . . - 222 42 MET HB3 H 1.78 . . - 223 42 MET HG2 H 2.12 . . - 224 42 MET HG3 H 2.12 . . - 225 43 LYS N N 123.20 . . - 226 43 LYS H H 9.71 . . - 227 43 LYS HA H 5.42 . . - 228 43 LYS HB2 H 1.53 . . - 229 43 LYS HB3 H 1.53 . . - 230 44 LYS N N 130.06 . . - 231 44 LYS H H 9.38 . . - 232 44 LYS HA H 4.60 . . - 233 44 LYS HG2 H 0.65 . . - 234 44 LYS HG3 H 0.65 . . - 235 45 THR N N 119.12 . . - 236 45 THR H H 8.61 . . - 237 45 THR HA H 4.72 . . - 238 45 THR HB H 4.19 . . - 239 45 THR HG2 H 1.30 . . - 240 46 ILE N N 127.30 . . - 241 46 ILE H H 8.54 . . - 242 46 ILE HA H 3.90 . . - 243 46 ILE HB H 1.35 . . - 244 46 ILE HG12 H 0.90 . . - 245 46 ILE HG13 H 0.90 . . - 246 46 ILE HD1 H 0.41 . . - 247 47 TYR N N 126.66 . . - 248 47 TYR H H 8.81 . . - 249 47 TYR HA H 4.77 . . - 250 47 TYR HB2 H 2.92 . . - 251 47 TYR HB3 H 2.49 . . - 252 47 TYR HD1 H 6.51 . . - 253 47 TYR HD2 H 6.51 . . - 254 47 TYR HE1 H 6.80 . . - 255 47 TYR HE2 H 6.80 . . - 256 48 GLU N N 122.26 . . - 257 48 GLU H H 9.14 . . - 258 48 GLU HA H 4.40 . . - 259 48 GLU HB2 H 1.76 . . - 260 48 GLU HB3 H 1.76 . . - 261 48 GLU HG2 H 2.15 . . - 262 48 GLU HG3 H 2.15 . . - 263 49 ASN N N 116.70 . . - 264 49 ASN H H 8.49 . . - 265 49 ASN HA H 4.40 . . - 266 49 ASN HB2 H 1.82 . . - 267 49 ASN HB3 H 1.82 . . - 268 50 GLU N N 115.32 . . - 269 50 GLU H H 8.72 . . - 270 50 GLU HA H 3.72 . . - 271 50 GLU HB2 H 2.06 . . - 272 50 GLU HB3 H 2.06 . . - 273 50 GLU HG2 H 2.27 . . - 274 50 GLU HG3 H 2.27 . . - 275 51 ARG N N 112.50 . . - 276 51 ARG H H 8.22 . . - 277 51 ARG HA H 4.31 . . - 278 51 ARG HB2 H 1.82 . . - 279 51 ARG HB3 H 1.69 . . - 280 51 ARG HG2 H 1.56 . . - 281 51 ARG HG3 H 1.56 . . - 282 52 GLU N N 120.38 . . - 283 52 GLU H H 7.92 . . - 284 52 GLU HA H 4.42 . . - 285 52 GLU HB2 H 1.85 . . - 286 52 GLU HB3 H 1.85 . . - 287 53 ILE N N 126.03 . . - 288 53 ILE H H 8.28 . . - 289 53 ILE HA H 3.26 . . - 290 53 ILE HB H 0.40 . . - 291 53 ILE HG12 H 0.20 . . - 292 53 ILE HG13 H 0.20 . . - 293 54 LYS N N 127.09 . . - 294 54 LYS H H 9.06 . . - 295 54 LYS HA H 4.26 . . - 296 54 LYS HB2 H 1.34 . . - 297 54 LYS HB3 H 1.34 . . - 298 54 LYS HG2 H 1.48 . . - 299 54 LYS HG3 H 1.48 . . - 300 55 GLY N N 106.69 . . - 301 55 GLY H H 7.54 . . - 302 55 GLY HA2 H 4.43 . . - 303 55 GLY HA3 H 3.41 . . - 304 56 TYR N N 115.25 . . - 305 56 TYR H H 8.99 . . - 306 56 TYR HA H 5.50 . . - 307 56 TYR HB2 H 2.23 . . - 308 56 TYR HB3 H 2.23 . . - 309 56 TYR HD1 H 6.97 . . - 310 56 TYR HD2 H 6.97 . . - 311 56 TYR HE1 H 6.75 . . - 312 56 TYR HE2 H 6.75 . . - 313 57 GLU N N 123.25 . . - 314 57 GLU H H 9.04 . . - 315 57 GLU HA H 5.20 . . - 316 57 GLU HB2 H 1.90 . . - 317 57 GLU HB3 H 1.90 . . - 318 58 TYR N N 119.00 . . - 319 58 TYR H H 9.55 . . - 320 58 TYR HA H 5.87 . . - 321 58 TYR HB2 H 2.67 . . - 322 58 TYR HB3 H 2.79 . . - 323 58 TYR HD1 H 6.84 . . - 324 58 TYR HD2 H 6.84 . . - 325 58 TYR HE1 H 7.14 . . - 326 58 TYR HE2 H 7.14 . . - 327 59 GLN N N 120.90 . . - 328 59 GLN H H 9.17 . . - 329 59 GLN HA H 5.23 . . - 330 59 GLN HB2 H 1.70 . . - 331 59 GLN HB3 H 1.20 . . - 332 59 GLN HG2 H 2.60 . . - 333 59 GLN HG3 H 2.60 . . - 334 60 LEU N N 123.43 . . - 335 60 LEU H H 9.32 . . - 336 60 LEU HA H 5.21 . . - 337 60 LEU HB2 H 1.78 . . - 338 60 LEU HB3 H 1.78 . . - 339 60 LEU HG H 0.92 . . - 340 61 TYR N N 120.12 . . - 341 61 TYR H H 9.58 . . - 342 61 TYR HA H 5.50 . . - 343 61 TYR HB2 H 2.60 . . - 344 61 TYR HB3 H 2.60 . . - 345 61 TYR HD1 H 6.90 . . - 346 61 TYR HD2 H 6.90 . . - 347 61 TYR HE1 H 6.50 . . - 348 61 TYR HE2 H 6.50 . . - 349 62 VAL N N 124.80 . . - 350 62 VAL H H 9.94 . . - 351 62 VAL HA H 4.83 . . - 352 62 VAL HB H 1.60 . . - 353 63 TYR N N 127.26 . . - 354 63 TYR H H 9.47 . . - 355 63 TYR HA H 5.50 . . - 356 63 TYR HB2 H 2.67 . . - 357 63 TYR HB3 H 2.67 . . - 358 63 TYR HD1 H 6.67 . . - 359 63 TYR HD2 H 6.67 . . - 360 63 TYR HE1 H 6.83 . . - 361 63 TYR HE2 H 6.83 . . - 362 64 ALA N N 127.86 . . - 363 64 ALA H H 9.89 . . - 364 64 ALA HA H 5.04 . . - 365 64 ALA HB H 1.28 . . - 366 65 SER N N 127.50 . . - 367 65 SER H H 9.43 . . - 368 65 SER HA H 4.08 . . - 369 65 SER HB2 H 3.88 . . - 370 65 SER HB3 H 3.88 . . - 371 66 ASP N N 110.07 . . - 372 66 ASP H H 9.13 . . - 373 66 ASP HA H 3.88 . . - 374 66 ASP HB2 H 2.81 . . - 375 66 ASP HB3 H 2.81 . . - 376 67 LYS N N 121.13 . . - 377 67 LYS H H 8.24 . . - 378 67 LYS HA H 4.50 . . - 379 67 LYS HB2 H 1.80 . . - 380 67 LYS HB3 H 1.80 . . - 381 67 LYS HG2 H 1.34 . . - 382 67 LYS HG3 H 1.34 . . - 383 67 LYS HD2 H 1.04 . . - 384 67 LYS HD3 H 1.04 . . - 385 68 LEU N N 122.85 . . - 386 68 LEU H H 8.07 . . - 387 68 LEU HA H 4.20 . . - 388 68 LEU HB2 H 1.86 . . - 389 68 LEU HB3 H 1.86 . . - 390 68 LEU HD1 H 0.45 . . - 391 68 LEU HD2 H 0.45 . . - 392 69 PHE N N 123.72 . . - 393 69 PHE H H 9.02 . . - 394 69 PHE HA H 5.23 . . - 395 69 PHE HB2 H 1.92 . . - 396 69 PHE HB3 H 1.92 . . - 397 69 PHE HD1 H 6.86 . . - 398 69 PHE HD2 H 6.86 . . - 399 69 PHE HE1 H 7.27 . . - 400 69 PHE HE2 H 7.27 . . - 401 70 ARG N N 123.47 . . - 402 70 ARG H H 8.64 . . - 403 70 ARG HA H 4.77 . . - 404 70 ARG HB2 H 1.83 . . - 405 70 ARG HB3 H 1.83 . . - 406 70 ARG HG2 H 1.10 . . - 407 70 ARG HG3 H 1.10 . . - 408 71 ALA N N 129.80 . . - 409 71 ALA H H 9.58 . . - 410 71 ALA HA H 4.14 . . - 411 71 ALA HB H 1.42 . . - 413 72 ASP H H 8.63 . . - 414 72 ASP HA H 6.20 . . - 415 72 ASP HB2 H 2.61 . . - 416 72 ASP HB3 H 2.61 . . - 417 73 ILE H H 9.50 . . - 418 73 ILE HA H 5.30 . . - 419 73 ILE HB H 1.89 . . - 420 73 ILE HG12 H 1.32 . . - 421 73 ILE HG13 H 1.32 . . - 422 73 ILE HG2 H 1.07 . . - 423 74 SER N N 120.55 . . - 424 74 SER H H 9.46 . . - 425 74 SER HA H 5.50 . . - 426 74 SER HB2 H 3.78 . . - 427 74 SER HB3 H 4.08 . . - 428 75 GLU N N 121.88 . . - 429 75 GLU H H 8.93 . . - 430 75 GLU HA H 5.32 . . - 431 75 GLU HB2 H 2.37 . . - 432 75 GLU HB3 H 2.37 . . - 433 75 GLU HG2 H 2.20 . . - 434 75 GLU HG3 H 2.20 . . - 435 76 ASP N N 127.66 . . - 436 76 ASP H H 8.66 . . - 437 76 ASP HA H 4.72 . . - 438 76 ASP HB2 H 2.63 . . - 439 76 ASP HB3 H 2.63 . . - 440 77 TYR N N 127.92 . . - 441 77 TYR H H 8.53 . . - 442 77 TYR HA H 4.12 . . - 443 77 TYR HB2 H 2.70 . . - 444 77 TYR HB3 H 2.35 . . - 445 77 TYR HD1 H 6.94 . . - 446 77 TYR HD2 H 6.94 . . - 447 77 TYR HE1 H 6.86 . . - 448 77 TYR HE2 H 6.86 . . - 449 78 LYS N N 116.06 . . - 450 78 LYS H H 8.46 . . - 451 78 LYS HA H 3.87 . . - 452 78 LYS HB2 H 1.65 . . - 453 78 LYS HB3 H 1.65 . . - 454 78 LYS HG2 H 1.40 . . - 455 78 LYS HG3 H 1.40 . . - 456 78 LYS HD2 H 1.70 . . - 457 78 LYS HD3 H 1.60 . . - 458 79 THR N N 116.14 . . - 459 79 THR H H 8.26 . . - 460 79 THR HA H 4.29 . . - 461 79 THR HB H 3.91 . . - 462 79 THR HG2 H 1.45 . . - 463 80 ARG N N 115.72 . . - 464 80 ARG H H 7.70 . . - 465 80 ARG HA H 4.22 . . - 466 80 ARG HB2 H 2.09 . . - 467 80 ARG HB3 H 2.09 . . - 468 80 ARG HG2 H 1.46 . . - 469 80 ARG HG3 H 1.46 . . - 470 80 ARG HD2 H 3.07 . . - 471 80 ARG HD3 H 3.07 . . - 472 80 ARG HE H 6.99 . . - 473 81 GLY N N 106.47 . . - 474 81 GLY H H 8.29 . . - 475 81 GLY HA2 H 3.83 . . - 476 81 GLY HA3 H 3.60 . . - 477 82 ARG N N 123.38 . . - 478 82 ARG H H 8.41 . . - 479 82 ARG HA H 5.51 . . - 480 82 ARG HB2 H 0.91 . . - 481 82 ARG HB3 H 0.91 . . - 482 82 ARG HG2 H 1.20 . . - 483 82 ARG HG3 H 1.20 . . - 484 82 ARG HD2 H 2.40 . . - 485 82 ARG HD3 H 2.40 . . - 486 82 ARG HE H 7.22 . . - 487 83 LYS N N 117.80 . . - 488 83 LYS H H 8.60 . . - 489 83 LYS HA H 4.72 . . - 490 83 LYS HB2 H 1.68 . . - 491 83 LYS HB3 H 1.68 . . - 492 83 LYS HG2 H 1.40 . . - 493 83 LYS HG3 H 1.40 . . - 494 83 LYS HD2 H 1.70 . . - 495 83 LYS HD3 H 1.70 . . - 496 83 LYS HE2 H 3.02 . . - 497 83 LYS HE3 H 3.02 . . - 498 84 LEU N N 124.09 . . - 499 84 LEU H H 9.32 . . - 500 84 LEU HA H 5.24 . . - 501 84 LEU HB2 H 1.72 . . - 502 84 LEU HB3 H 1.72 . . - 503 85 LEU N N 128.94 . . - 504 85 LEU H H 9.24 . . - 505 85 LEU HA H 4.38 . . - 506 85 LEU HB2 H 1.70 . . - 507 85 LEU HB3 H 1.70 . . - 508 85 LEU HG H 1.44 . . - 509 85 LEU HD1 H 0.90 . . - 510 85 LEU HD2 H 0.70 . . - 511 86 ARG N N 113.87 . . - 512 86 ARG H H 7.58 . . - 513 86 ARG HA H 4.58 . . - 514 86 ARG HB2 H 1.95 . . - 515 86 ARG HB3 H 1.70 . . - 516 86 ARG HG2 H 1.50 . . - 517 86 ARG HG3 H 1.50 . . - 518 86 ARG HD2 H 3.40 . . - 519 86 ARG HD3 H 3.40 . . - 520 86 ARG HE H 7.28 . . - 521 87 PHE N N 126.31 . . - 522 87 PHE H H 8.68 . . - 523 87 PHE HA H 5.03 . . - 524 87 PHE HB2 H 3.32 . . - 525 87 PHE HB3 H 3.32 . . - 526 87 PHE HD1 H 6.72 . . - 527 87 PHE HD2 H 6.72 . . - 528 87 PHE HE1 H 5.82 . . - 529 87 PHE HE2 H 5.82 . . - 530 88 ASN N N 124.25 . . - 531 88 ASN H H 8.89 . . - 532 88 ASN HA H 5.49 . . - 533 88 ASN HB2 H 2.61 . . - 534 88 ASN HB3 H 2.61 . . - 536 89 GLY H H 8.21 . . - 537 89 GLY HA2 H 4.63 . . - 538 89 GLY HA3 H 3.46 . . - 539 90 PRO HA H 4.63 . . - 540 90 PRO HB2 H 2.12 . . - 541 90 PRO HB3 H 2.38 . . - 542 90 PRO HG2 H 2.07 . . - 543 90 PRO HG3 H 2.07 . . - 544 90 PRO HD2 H 3.86 . . - 545 90 PRO HD3 H 3.86 . . - 547 91 VAL H H 8.12 . . - 548 91 VAL HA H 4.63 . . - 549 91 VAL HB H 1.91 . . - 550 91 VAL HG1 H 0.90 . . - 551 91 VAL HG2 H 0.90 . . - - stop_ - -save_ - diff --git a/train_model/shifts/bmr4246.str.corr b/train_model/shifts/bmr4246.str.corr deleted file mode 100644 index 8defcde..0000000 --- a/train_model/shifts/bmr4246.str.corr +++ /dev/null @@ -1,689 +0,0 @@ -data_4246 - -#Corrected using PDB structure: 1LU0B -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.02 N/A N/A N/A N/A 0.08 -# -#bmr4246.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr4246.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.05 N/A N/A N/A N/A +/-0.11 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.858 N/A N/A N/A N/A 0.745 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.128 N/A N/A N/A N/A 0.277 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -3D Structure of the M8L Mutant of Squash Trypsin Inhibitor CMTI-I, NMR, 6 -Structures -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Zhukov Igor Yu . - 2 Bolewska Krystina . . - 3 Bierzynski Andrzej . . - - stop_ - - _BMRB_accession_number 4246 - _BMRB_flat_file_name bmr4246.str - _Entry_type new - _Submission_date 1998-10-15 - _Accession_date 1998-10-15 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 166 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full -; -Zhukov, I., Bolewska, K., and Bierzynski, A., "Conservative Mutation Met8-->Leu -Affects the Folding Process and Structural Stability of Squash Trypsin Inhibitor -CMTI-I," Protein Sci. 9, 273-279 (2000). -; - _Citation_title -; -Conservative Mutation Met8-->Leu Affects the Folding Process and Structural -Stability of Squash Trypsin Inhibitor CMTI-I -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code 20178923 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Zhukov Igor Yu . - 2 Bolewska Krystina . . - 3 Bierzynski Andrzej . . - - stop_ - - _Journal_abbreviation 'Protein Sci.' - _Journal_name_full 'Protein Science' - _Journal_volume 9 - _Page_first 273 - _Page_last 279 - _Year 2000 - - loop_ - _Keyword - - 'trypsin inhibitor' - 'serine protease inhibitor' - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_CMTI-I(M8L) - _Saveframe_category molecular_system - - _Mol_system_name CMTI-I(M8L) - _Abbreviation_common CMTI-I(M8L) - - loop_ - _Mol_system_component_name - _Mol_label - - CMTI-I(M8L) $CMTI-I(M8L) - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'not reported' - - loop_ - _Biological_function - - 'trypsin inhibitor' - - stop_ - - _Details -; -Residue Met8 has been replaced by Leu -; - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1BXJ "A Chain A, 3d Structure Of The M8l Mutant Of Squash Trypsin Inhibitor Cmti-I, Nmr, 6 Stuctures" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_CMTI-I(M8L) - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common CMTI-I(M8L) - _Name_variant M8L - _Abbreviation_common CMTI-I - _Mol_thiol_state 'not reported' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 29 - _Mol_residue_sequence -; -RVCPRILLECKKDSDCLAEC -VCLEHGYCG -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 ARG 2 VAL 3 CYS 4 PRO 5 ARG - 6 ILE 7 LEU 8 LEU 9 GLU 10 CYS - 11 LYS 12 LYS 13 ASP 14 SER 15 ASP - 16 CYS 17 LEU 18 ALA 19 GLU 20 CYS - 21 VAL 22 CYS 23 LEU 24 GLU 25 HIS - 26 GLY 27 TYR 28 CYS 29 GLY - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-05-13 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1BXJ "A Chain A, 3d Structure Of The M8l Mutant OfSquash Trypsin Inhibitor Cmti-I, Nmr, 6 Stuctures" 100.00 29 100 100 9e-12 - PDB 1LU0 "A Chain A, Atomic Resolution Structure OfSquash Trypsin Inhibitor: Unexpected Metal Coordination" 100.00 29 100 100 9e-12 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - _Organ - - $CMTI-I(M8L) squash 3661 Eukaryota Viridiplantae Cucurbita maxima seed - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_type - _Vector_name - - $CMTI-I(M8L) 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3) plasmid pLys_S - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Concentration_min_value - _Concentration_max_value - _Isotopic_labeling - - $CMTI-I(M8L) . mM . 10.0 . - NaCl 50 mM . . . - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_software_one - _Saveframe_category software - - _Name XEASY - _Version 3.21 - - loop_ - _Task - - 'assignment and integration of two-dimensional NMR spectra' - - stop_ - - _Citation_label $citation_two - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer_one - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model UNITYplus - _Field_strength 500 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment_one - _Saveframe_category NMR_applied_experiment - - _Sample_label $sample_one - _Details -; -NOESY -TOCSY -DQF-COSY -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_one - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 5.6 0.2 n/a - temperature 303 0.2 K - pressure 1 . atm - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_one - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - - TSP H 1 "methyl protons" ppm 0.00 internal direct spherical internal parallel_to_Bo - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_assignment_one - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_one - - stop_ - - _Sample_conditions_label $sample_conditions_one - _Chem_shift_reference_set_label $chemical_shift_reference_one - _Mol_system_component_name CMTI-I(M8L) - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 ARG HA H 4.12 . 1 - 2 1 ARG HB2 H 1.89 . 1 - 3 1 ARG HB3 H 1.89 . 1 - 4 1 ARG HG2 H 1.58 . 2 - 5 1 ARG HG3 H 1.42 . 2 - 6 1 ARG HD2 H 3.30 . 2 - 7 1 ARG HD3 H 3.24 . 2 - 8 1 ARG HE H 7.37 . 1 - 9 2 VAL H H 9.14 . 1 - 10 2 VAL HA H 4.10 . 1 - 11 2 VAL HB H 2.05 . 1 - 12 2 VAL HG1 H 0.94 . 2 - 13 2 VAL HG2 H 0.89 . 2 - 14 3 CYS H H 8.55 . 1 - 15 3 CYS HA H 5.23 . 1 - 16 3 CYS HB2 H 2.80 . 2 - 17 3 CYS HB3 H 2.72 . 2 - 18 4 PRO HA H 4.46 . 1 - 19 4 PRO HB2 H 2.33 . 2 - 20 4 PRO HB3 H 1.84 . 2 - 21 4 PRO HG2 H 1.99 . 1 - 22 4 PRO HG3 H 1.99 . 1 - 23 4 PRO HD2 H 3.85 . 2 - 24 4 PRO HD3 H 3.63 . 2 - 25 5 ARG H H 8.49 . 1 - 26 5 ARG HA H 4.40 . 1 - 27 5 ARG HB2 H 1.94 . 1 - 28 5 ARG HB3 H 1.94 . 1 - 29 5 ARG HG2 H 1.74 . 1 - 30 5 ARG HG3 H 1.74 . 1 - 31 5 ARG HD2 H 3.25 . 1 - 32 5 ARG HD3 H 3.25 . 1 - 33 5 ARG HE H 7.21 . 1 - 34 6 ILE H H 7.48 . 1 - 35 6 ILE HA H 4.27 . 1 - 36 6 ILE HB H 1.73 . 1 - 37 6 ILE HG2 H 1.03 . 1 - 38 6 ILE HG12 H 1.37 . 1 - 39 6 ILE HG13 H 1.37 . 1 - 40 6 ILE HD1 H 0.86 . 1 - 41 7 LEU H H 8.62 . 1 - 42 7 LEU HA H 4.43 . 1 - 43 7 LEU HB2 H 1.73 . 1 - 44 7 LEU HB3 H 1.73 . 1 - 45 7 LEU HG H 1.46 . 1 - 46 7 LEU HD1 H 0.76 . 2 - 47 7 LEU HD2 H 0.69 . 2 - 48 8 LEU H H 8.89 . 1 - 49 8 LEU HA H 4.65 . 1 - 50 8 LEU HB2 H 1.62 . 1 - 51 8 LEU HB3 H 1.62 . 1 - 52 8 LEU HG H 1.32 . 1 - 53 8 LEU HD1 H 1.02 . 1 - 54 8 LEU HD2 H 1.02 . 1 - 55 9 GLU H H 8.63 . 1 - 56 9 GLU HA H 4.37 . 1 - 57 9 GLU HB2 H 1.87 . 1 - 58 9 GLU HB3 H 1.87 . 1 - 59 9 GLU HG2 H 2.19 . 2 - 60 9 GLU HG3 H 2.03 . 2 - 61 10 CYS H H 8.13 . 1 - 62 10 CYS HA H 4.88 . 1 - 63 10 CYS HB2 H 3.18 . 2 - 64 10 CYS HB3 H 3.03 . 2 - 65 11 LYS H H 9.35 . 1 - 66 11 LYS HA H 4.42 . 1 - 67 11 LYS HB2 H 1.86 . 2 - 68 11 LYS HB3 H 1.75 . 2 - 69 11 LYS HG2 H 1.42 . 1 - 70 11 LYS HG3 H 1.42 . 1 - 71 11 LYS HD2 H 1.65 . 1 - 72 11 LYS HD3 H 1.65 . 1 - 73 11 LYS HE2 H 3.00 . 1 - 74 11 LYS HE3 H 3.00 . 1 - 75 12 LYS H H 8.09 . 1 - 76 12 LYS HB2 H 1.98 . 2 - 77 12 LYS HB3 H 1.82 . 2 - 78 12 LYS HG2 H 1.39 . 2 - 79 12 LYS HG3 H 1.24 . 2 - 80 12 LYS HD2 H 1.64 . 1 - 81 12 LYS HD3 H 1.64 . 1 - 82 12 LYS HE2 H 2.99 . 1 - 83 12 LYS HE3 H 2.99 . 1 - 84 12 LYS HZ H 8.46 . 1 - 85 13 ASP H H 9.04 . 1 - 86 13 ASP HA H 4.13 . 1 - 87 13 ASP HB2 H 2.72 . 2 - 88 13 ASP HB3 H 2.80 . 2 - 89 14 SER H H 8.09 . 1 - 90 14 SER HA H 4.31 . 1 - 91 14 SER HB2 H 4.14 . 2 - 92 14 SER HB3 H 3.86 . 2 - 93 15 ASP H H 7.76 . 1 - 94 15 ASP HA H 4.60 . 1 - 95 15 ASP HB2 H 3.00 . 1 - 96 15 ASP HB3 H 3.00 . 1 - 97 16 CYS H H 7.76 . 1 - 98 16 CYS HA H 4.63 . 1 - 99 16 CYS HB2 H 2.89 . 1 - 100 16 CYS HB3 H 2.89 . 1 - 101 17 LEU H H 7.60 . 1 - 102 17 LEU HA H 4.34 . 1 - 103 17 LEU HB2 H 1.65 . 1 - 104 17 LEU HB3 H 1.65 . 1 - 105 17 LEU HG H 1.54 . 1 - 106 17 LEU HD1 H 0.89 . 1 - 107 17 LEU HD2 H 0.89 . 1 - 108 18 ALA H H 8.57 . 1 - 109 18 ALA HA H 4.01 . 1 - 110 18 ALA HB H 1.50 . 1 - 111 19 GLU H H 8.50 . 1 - 112 19 GLU HA H 4.51 . 1 - 113 19 GLU HB2 H 2.18 . 1 - 114 19 GLU HB3 H 2.18 . 1 - 115 19 GLU HG2 H 2.32 . 1 - 116 19 GLU HG3 H 2.32 . 1 - 117 20 CYS H H 8.45 . 1 - 118 20 CYS HA H 4.59 . 1 - 119 20 CYS HB2 H 3.31 . 1 - 120 20 CYS HB3 H 3.31 . 1 - 121 21 VAL H H 9.36 . 1 - 122 21 VAL HA H 4.41 . 1 - 123 21 VAL HB H 2.20 . 1 - 124 21 VAL HG1 H 0.84 . 2 - 125 21 VAL HG2 H 0.75 . 2 - 126 22 CYS H H 9.26 . 1 - 127 22 CYS HA H 4.86 . 1 - 128 22 CYS HB2 H 2.80 . 2 - 129 22 CYS HB3 H 2.44 . 2 - 130 23 LEU H H 8.14 . 1 - 131 23 LEU HA H 4.43 . 1 - 132 23 LEU HB2 H 2.01 . 2 - 133 23 LEU HB3 H 1.66 . 2 - 134 23 LEU HG H 1.85 . 1 - 135 23 LEU HD1 H 0.98 . 2 - 136 23 LEU HD2 H 0.84 . 2 - 137 24 GLU H H 8.83 . 1 - 138 24 GLU HA H 4.02 . 1 - 139 24 GLU HB2 H 2.08 . 1 - 140 24 GLU HB3 H 2.08 . 1 - 141 24 GLU HG2 H 2.23 . 1 - 142 24 GLU HG3 H 2.23 . 1 - 143 25 HIS H H 8.01 . 1 - 144 25 HIS HA H 4.78 . 1 - 145 25 HIS HB2 H 3.38 . 2 - 146 25 HIS HB3 H 3.26 . 2 - 147 25 HIS HD2 H 7.12 . 1 - 148 25 HIS HE1 H 8.02 . 1 - 149 26 GLY H H 8.26 . 1 - 150 26 GLY HA2 H 4.03 . 2 - 151 26 GLY HA3 H 3.69 . 2 - 152 27 TYR H H 6.79 . 1 - 153 27 TYR HA H 5.30 . 1 - 154 27 TYR HB2 H 3.05 . 2 - 155 27 TYR HB3 H 2.46 . 2 - 156 27 TYR HD1 H 6.77 . 1 - 157 27 TYR HD2 H 6.77 . 1 - 158 27 TYR HE1 H 6.77 . 1 - 159 27 TYR HE2 H 6.77 . 1 - 160 28 CYS H H 8.52 . 1 - 161 28 CYS HA H 5.32 . 1 - 162 28 CYS HB2 H 3.20 . 2 - 163 28 CYS HB3 H 2.86 . 2 - 164 29 GLY H H 9.75 . 1 - 165 29 GLY HA2 H 4.18 . 2 - 166 29 GLY HA3 H 3.87 . 2 - - stop_ - -save_ - - -####################################### -# Cited references within the entry # -####################################### - -save_citation_one - _Saveframe_category citation - - _Citation_full -; -Wishart, D. S., Bigam, C. G., Yao, J., Abildgaard, F., Dyson, H. J., -Oldfield, E., Markley, J. L., and Sykes, B. D. -J. Biomol. NMR 6, 135-140 (1995). -; - -save_ - - -save_citation_two - _Saveframe_category citation - - _Citation_full -; -Bartels, C., Xia, T., Guntert, P., Billeter, M. & Wuthrich,K. -The program Xeasy for computer-supported NMR spectral analysis. -J. Biomol. NMR 5, 1-10 (1995). -; - -save_ - diff --git a/train_model/shifts/bmr4269.str.corr b/train_model/shifts/bmr4269.str.corr deleted file mode 100644 index ee014ce..0000000 --- a/train_model/shifts/bmr4269.str.corr +++ /dev/null @@ -1,1664 +0,0 @@ -data_4269 - -#Corrected using PDB structure: 2GM5D -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 66 L HA 4.40 3.33 -# -#After reference correction, the following residues still -#have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 25 D C 169.65 177.87 -#105 K C 173.55 179.11 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.13 -0.25 -0.34 0.15 -0.81 -0.05 -# -#bmr4269.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr4269.str file): -#HA CA CB CO N HN -#N/A -0.29 -0.29 +0.15 -0.81 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.04 +/-0.20 +/-0.13 +/-0.27 +/-0.45 +/-0.05 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.845 0.955 0.996 0.448 0.847 0.748 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.161 0.906 0.583 1.193 2.028 0.241 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -1H, 15N and 13C Chemical Shift Assignments for the Catalytic Core of Resolvase -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Pan Borlan . . - 2 Mullen Greg P. . - - stop_ - - _BMRB_accession_number 4269 - _BMRB_flat_file_name bmr4269.str - _Entry_type new - _Submission_date 1998-11-18 - _Accession_date 1998-11-18 - _Entry_origination author - _NMR_STAR_version 2.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 572 - '13C chemical shifts' 411 - '15N chemical shifts' 109 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full -; -Pan, B., and Mullen, G. P., "1H, 15N and 13C Chemical Shift -Assignments for the Catalytic Core of Resolvase," J. Biomol. NMR -13, 307-308 (1999). -; - _Citation_title -; -1H, 15N and 13C Chemical Shift Assignments for the Catalytic Core of Resolvase -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code 99229459 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Pan Borlan . . - 2 Mullen Greg P. . - - stop_ - - _Journal_abbreviation "J. Biomol. NMR" - _Journal_volume 13 - _Page_first 307 - _Page_last 308 - _Year 1999 - - loop_ - _Keyword - - resolvase - recombination - DNA, - Protein - NMR - Structure - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_resolvase - _Saveframe_category molecular_system - - _Mol_system_name "gamma delta resolvase catalytic core" - _Abbreviation_common resolvase - - loop_ - _Mol_system_component_name - _Mol_label - - resolvase $resolvase_catalytic_core - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'not present' - - loop_ - _Biological_function - - recombinase - - stop_ - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 2RSL "B Chain B, Gamma Delta Resolvase (Large Fragment, Catalytic Domain)" . - PDB 1GDR "Gamma Delta Resolvase" . - PDB 1GDT "A Chain A, Crystal Structure Of A Site-Specific Recombinase, Gamma-Delta Resolvase Complexed With A 34 Bp Cleavage Site" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_resolvase_catalytic_core - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common resolvase - _Name_variant "gamma delta" - _Abbreviation_common resolvase - _Molecular_mass 11608 - _Details "Tryptic fragment of I110R monomeric mutant" - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 105 - _Mol_residue_sequence -; -MRLFGYARVSTSQQSLDIQV -RALKDAGVKANRIFTDKASG -SSSDRKGLDLLRMKVEEGDV -ILVKKLDRLGRDTADMIQLI -KEFDAQGVSIRFIDDGISTD -GEMGK -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 ARG 3 LEU 4 PHE 5 GLY - 6 TYR 7 ALA 8 ARG 9 VAL 10 SER - 11 THR 12 SER 13 GLN 14 GLN 15 SER - 16 LEU 17 ASP 18 ILE 19 GLN 20 VAL - 21 ARG 22 ALA 23 LEU 24 LYS 25 ASP - 26 ALA 27 GLY 28 VAL 29 LYS 30 ALA - 31 ASN 32 ARG 33 ILE 34 PHE 35 THR - 36 ASP 37 LYS 38 ALA 39 SER 40 GLY - 41 SER 42 SER 43 SER 44 ASP 45 ARG - 46 LYS 47 GLY 48 LEU 49 ASP 50 LEU - 51 LEU 52 ARG 53 MET 54 LYS 55 VAL - 56 GLU 57 GLU 58 GLY 59 ASP 60 VAL - 61 ILE 62 LEU 63 VAL 64 LYS 65 LYS - 66 LEU 67 ASP 68 ARG 69 LEU 70 GLY - 71 ARG 72 ASP 73 THR 74 ALA 75 ASP - 76 MET 77 ILE 78 GLN 79 LEU 80 ILE - 81 LYS 82 GLU 83 PHE 84 ASP 85 ALA - 86 GLN 87 GLY 88 VAL 89 SER 90 ILE - 91 ARG 92 PHE 93 ILE 94 ASP 95 ASP - 96 GLY 97 ILE 98 SER 99 THR 100 ASP - 101 GLY 102 GLU 103 MET 104 GLY 105 LYS - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-06-24 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1GHT "A Chain A, Solution Structure Of The CatalyticDomain Of Gamma Delta Resolvase" 100.00 105 100 100 1e-51 - PDB 1HX7 "A Chain A, Solution Structure Of The CatalyticDomain Of Gamma Delta Resolvase" 100.00 105 100 100 1e-51 - PDB 1GDR "Gamma Delta Resolvase" 75.00 140 100 100 1e-51 - PDB 2RSL "A Chain A, Gamma Delta Resolvase (LargeFragment, Catalytic Domain)" 75.00 140 100 100 1e-51 - PDB 1GDT "A Chain A, Crystal Structure Of A Site-SpecificRecombinase, Gamma-Delta Resolvase Complexed With A 34Bp Cleavage Site" 57.38 183 100 100 1e-51 - DBJ BAA03915.1 "resolvase [Escherichia coli]" 57.38 183 100 100 1e-51 - DBJ BAA97879.1 "tnpR [Plasmid F]" 57.38 183 100 100 1e-51 - EMBL CAA42759.1 "resolvase [Escherichia coli]" 57.38 183 100 100 1e-51 - PIR RPECTG "resolvase - Escherichia coli transposongamma-delta" 57.38 183 100 100 1e-51 - PRF 0812253A "resolvase gamma delta" 57.38 183 100 100 1e-51 - REF NP_061388.1 "resolvase [Plasmid F]" 57.38 183 100 100 1e-51 - SWISS-PROT P03012 "TNR1_ECOLI Transposon gamma-delta resolvase(Transposon Tn1000 resolvase)" 57.38 183 100 100 1e-51 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $resolvase_catalytic_core "E. coli" 562 Eubacteria . Escherichia coli - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - - $resolvase_catalytic_core 'recombinant technology' - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $resolvase_catalytic_core 2.0 mM '[U-15N]' - D2O 10 % . - H2O 90 % . - - stop_ - -save_ - - -save_sample_two - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $resolvase_catalytic_core 2.0 mM '[U-13C; U-15N]' - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save__software_one - _Saveframe_category software - - _Name FELIX - _Version 95 - - loop_ - _Task - - "Data Processing" - - stop_ - -save_ - - -save_software_two - _Saveframe_category software - - _Name XEASY - _Version 1.3.13 - - loop_ - _Task - - "Spectral visualization and resonance assignment" - - stop_ - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer_one - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model . - _Field_strength 500 - -save_ - - -save_NMR_spectrometer_two - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model . - _Field_strength 600 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Details -; -HNCA -HNCOCA -HNCACB -CBCACONH -HNCO, -CCONH -HCCONH -HCCH-TOCSY -1H-NOESY -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_one - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 6.5 0.1 n/a - temperature 298 1 K - ionic_strength 1.0 0.02 n/a - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.0 internal direct 1.0 - DSS N 15 'methyl protons' ppm 0.0 . indirect 0.101329118 - DSS C 13 'methyl protons' ppm 0.0 . indirect 0.251449530 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_assigned_chemical_shifts - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_one - $sample_two - - stop_ - - _Sample_conditions_label $sample_conditions_one - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name resolvase - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 MET CA C 56.11 . 1 - 2 1 MET HA H 4.13 . 1 - 3 1 MET CB C 33.01 . 1 - 4 1 MET HB2 H 2.30 . 2 - 5 1 MET HB3 H 2.48 . 2 - 6 1 MET CG C 31.21 . 1 - 7 1 MET HG2 H 2.74 . 2 - 8 1 MET HG3 H 2.91 . 2 - 9 1 MET HE H 2.17 . 1 - 10 2 ARG N N 125.29 . 1 - 11 2 ARG H H 8.84 . 1 - 12 2 ARG CA C 55.61 . 1 - 13 2 ARG HA H 4.76 . 1 - 14 2 ARG CB C 33.21 . 1 - 15 2 ARG HB2 H 1.78 . 2 - 16 2 ARG HB3 H 1.99 . 2 - 17 2 ARG CG C 25.31 . 1 - 18 2 ARG HG2 H 1.46 . 1 - 19 2 ARG HG3 H 1.46 . 1 - 20 2 ARG CD C 41.61 . 1 - 21 2 ARG HD2 H 2.83 . 1 - 22 2 ARG HD3 H 2.83 . 1 - 23 2 ARG C C 172.15 . 1 - 24 3 LEU N N 121.19 . 1 - 25 3 LEU H H 7.97 . 1 - 26 3 LEU CA C 53.71 . 1 - 27 3 LEU HA H 5.19 . 1 - 28 3 LEU CB C 44.31 . 1 - 29 3 LEU HB2 H 1.56 . 1 - 30 3 LEU HB3 H 1.56 . 1 - 31 3 LEU CG C 27.21 . 1 - 32 3 LEU HG H 1.66 . 1 - 33 3 LEU HD1 H 0.89 . 2 - 34 3 LEU HD2 H 0.97 . 2 - 35 3 LEU CD1 C 24.31 . 1 - 36 3 LEU CD2 C 24.31 . 1 - 37 3 LEU C C 174.05 . 1 - 38 4 PHE N N 122.89 . 1 - 39 4 PHE H H 9.48 . 1 - 40 4 PHE CA C 56.51 . 1 - 41 4 PHE HA H 5.14 . 1 - 42 4 PHE CB C 44.11 . 1 - 43 4 PHE HB2 H 2.92 . 1 - 44 4 PHE HB3 H 3.30 . 1 - 45 4 PHE HD1 H 7.51 . 1 - 46 4 PHE HD2 H 7.51 . 1 - 47 4 PHE HE1 H 7.36 . 1 - 48 4 PHE HE2 H 7.36 . 1 - 49 4 PHE C C 175.95 . 1 - 50 5 GLY N N 105.79 . 1 - 51 5 GLY H H 9.27 . 1 - 52 5 GLY CA C 45.21 . 1 - 53 5 GLY HA2 H 5.82 . 2 - 54 5 GLY HA3 H 3.53 . 2 - 55 5 GLY C C 175.05 . 1 - 56 6 TYR N N 123.09 . 1 - 57 6 TYR H H 8.64 . 1 - 58 6 TYR CA C 55.61 . 1 - 59 6 TYR HA H 5.99 . 1 - 60 6 TYR CB C 41.81 . 1 - 61 6 TYR HB2 H 2.61 . 2 - 62 6 TYR HB3 H 2.77 . 2 - 63 6 TYR HD1 H 6.90 . 1 - 64 6 TYR HD2 H 6.90 . 1 - 65 6 TYR HE1 H 6.71 . 1 - 66 6 TYR HE2 H 6.71 . 1 - 67 6 TYR C C 171.05 . 1 - 68 7 ALA N N 127.79 . 1 - 69 7 ALA H H 8.00 . 1 - 70 7 ALA CA C 50.41 . 1 - 71 7 ALA HA H 4.54 . 1 - 72 7 ALA HB H 1.15 . 1 - 73 7 ALA CB C 23.01 . 1 - 74 7 ALA C C 173.15 . 1 - 75 8 ARG N N 118.69 . 1 - 76 8 ARG H H 7.98 . 1 - 77 8 ARG CA C 54.21 . 1 - 78 8 ARG HA H 5.28 . 1 - 79 8 ARG CB C 33.01 . 1 - 80 8 ARG HB2 H 1.75 . 2 - 81 8 ARG HB3 H 1.83 . 2 - 82 8 ARG CG C 27.01 . 1 - 83 8 ARG HG2 H 1.60 . 1 - 84 8 ARG HG3 H 1.60 . 1 - 85 8 ARG CD C 43.71 . 1 - 86 8 ARG HD2 H 3.35 . 1 - 87 8 ARG HD3 H 3.35 . 1 - 88 8 ARG NE N 84.90 . 1 - 89 8 ARG HE H 7.55 . 1 - 90 8 ARG C C 179.45 . 1 - 91 9 VAL N N 118.79 . 1 - 92 9 VAL H H 8.48 . 1 - 93 9 VAL CA C 60.61 . 1 - 94 9 VAL HA H 4.62 . 1 - 95 9 VAL CB C 34.41 . 1 - 96 9 VAL HB H 2.37 . 1 - 97 9 VAL HG1 H 1.01 . 2 - 98 9 VAL HG2 H 1.04 . 2 - 99 9 VAL CG1 C 20.21 . 1 - 100 9 VAL CG2 C 21.91 . 1 - 101 9 VAL C C 176.05 . 1 - 102 10 SER N N 117.59 . 1 - 103 10 SER H H 8.82 . 1 - 104 10 SER CA C 58.21 . 1 - 105 10 SER HA H 4.86 . 1 - 106 10 SER CB C 64.11 . 1 - 107 10 SER HB2 H 4.06 . 2 - 108 10 SER HB3 H 4.19 . 2 - 109 10 SER C C 175.65 . 1 - 110 11 THR N N 110.99 . 1 - 111 11 THR H H 8.18 . 1 - 112 11 THR CA C 61.81 . 1 - 113 11 THR HA H 4.61 . 1 - 114 11 THR CB C 70.01 . 1 - 115 11 THR HB H 4.56 . 1 - 116 11 THR HG2 H 1.39 . 1 - 117 11 THR CG2 C 22.21 . 1 - 118 11 THR C C 174.95 . 1 - 119 12 SER N N 115.09 . 1 - 120 12 SER H H 8.38 . 1 - 121 12 SER CA C 58.31 . 1 - 122 12 SER HA H 4.65 . 1 - 123 12 SER CB C 63.81 . 1 - 124 12 SER HB2 H 4.05 . 2 - 125 12 SER HB3 H 4.20 . 2 - 126 12 SER C C 174.95 . 1 - 127 13 GLN N N 122.89 . 1 - 128 13 GLN H H 8.58 . 1 - 129 13 GLN CA C 57.31 . 1 - 130 13 GLN HA H 4.29 . 1 - 131 13 GLN CB C 28.81 . 1 - 132 13 GLN HB2 H 2.22 . 1 - 133 13 GLN HB3 H 2.22 . 1 - 134 13 GLN CG C 33.91 . 1 - 135 13 GLN HG2 H 2.58 . 1 - 136 13 GLN HG3 H 2.58 . 1 - 137 13 GLN NE2 N 113.40 . 1 - 138 13 GLN HE21 H 7.49 . 2 - 139 13 GLN HE22 H 7.29 . 2 - 140 13 GLN C C 175.35 . 1 - 141 14 GLN N N 118.19 . 1 - 142 14 GLN H H 8.17 . 1 - 143 14 GLN CA C 57.01 . 1 - 144 14 GLN HA H 4.46 . 1 - 145 14 GLN CB C 29.31 . 1 - 146 14 GLN HB2 H 2.21 . 1 - 147 14 GLN HB3 H 2.21 . 1 - 148 14 GLN CG C 34.41 . 1 - 149 14 GLN HG2 H 2.57 . 1 - 150 14 GLN HG3 H 2.57 . 1 - 151 14 GLN NE2 N 113.80 . 1 - 152 14 GLN HE21 H 7.80 . 2 - 153 14 GLN HE22 H 6.91 . 2 - 154 14 GLN C C 177.05 . 1 - 155 15 SER N N 113.79 . 1 - 156 15 SER H H 8.13 . 1 - 157 15 SER CA C 58.91 . 1 - 158 15 SER HA H 4.55 . 1 - 159 15 SER CB C 63.81 . 1 - 160 15 SER HB2 H 4.18 . 2 - 161 15 SER HB3 H 4.05 . 2 - 162 15 SER C C 176.75 . 1 - 163 16 LEU N N 124.79 . 1 - 164 16 LEU H H 8.38 . 1 - 165 16 LEU CA C 57.91 . 1 - 166 16 LEU HA H 4.12 . 1 - 167 16 LEU CB C 41.91 . 1 - 168 16 LEU HB2 H 1.78 . 2 - 169 16 LEU HB3 H 1.90 . 2 - 170 16 LEU CG C 26.71 . 1 - 171 16 LEU HG H 1.74 . 1 - 172 16 LEU HD1 H 0.94 . 2 - 173 16 LEU HD2 H 0.96 . 2 - 174 16 LEU CD1 C 24.61 . 1 - 175 16 LEU CD2 C 25.91 . 1 - 176 16 LEU C C 176.65 . 1 - 177 17 ASP N N 117.79 . 1 - 178 17 ASP H H 8.38 . 1 - 179 17 ASP CA C 57.11 . 1 - 180 17 ASP HA H 4.38 . 1 - 181 17 ASP CB C 40.61 . 1 - 182 17 ASP HB2 H 2.83 . 2 - 183 17 ASP HB3 H 2.75 . 2 - 184 17 ASP C C 178.15 . 1 - 185 18 ILE N N 118.49 . 1 - 186 18 ILE H H 7.96 . 1 - 187 18 ILE CA C 64.51 . 1 - 188 18 ILE HA H 3.88 . 1 - 189 18 ILE CB C 38.01 . 1 - 190 18 ILE HB H 2.12 . 1 - 191 18 ILE HG2 H 1.10 . 1 - 192 18 ILE CG2 C 17.51 . 1 - 193 18 ILE CG1 C 29.11 . 1 - 194 18 ILE HG12 H 1.36 . 2 - 195 18 ILE HG13 H 1.83 . 2 - 196 18 ILE HD1 H 1.04 . 1 - 197 18 ILE CD1 C 13.31 . 1 - 198 18 ILE C C 179.05 . 1 - 199 19 GLN N N 118.79 . 1 - 200 19 GLN H H 7.79 . 1 - 201 19 GLN CA C 59.61 . 1 - 202 19 GLN HA H 4.06 . 1 - 203 19 GLN CB C 30.61 . 1 - 204 19 GLN HB2 H 2.24 . 2 - 205 19 GLN HB3 H 2.39 . 2 - 206 19 GLN CG C 35.61 . 1 - 207 19 GLN HG2 H 2.31 . 2 - 208 19 GLN HG3 H 2.78 . 2 - 209 19 GLN NE2 N 112.80 . 1 - 210 19 GLN HE21 H 7.77 . 2 - 211 19 GLN HE22 H 6.94 . 2 - 212 19 GLN C C 179.25 . 1 - 213 20 VAL N N 117.69 . 1 - 214 20 VAL H H 8.52 . 1 - 215 20 VAL CA C 67.31 . 1 - 216 20 VAL HA H 3.55 . 1 - 217 20 VAL CB C 31.61 . 1 - 218 20 VAL HB H 2.22 . 1 - 219 20 VAL HG1 H 1.00 . 1 - 220 20 VAL HG2 H 1.01 . 1 - 221 20 VAL CG1 C 21.01 . 1 - 222 20 VAL CG2 C 22.81 . 1 - 223 20 VAL C C 177.75 . 1 - 224 21 ARG N N 118.49 . 1 - 225 21 ARG H H 8.19 . 1 - 226 21 ARG CA C 59.71 . 1 - 227 21 ARG HA H 4.02 . 1 - 228 21 ARG CB C 30.31 . 1 - 229 21 ARG HB2 H 2.05 . 1 - 230 21 ARG HB3 H 2.05 . 1 - 231 21 ARG CG C 27.31 . 1 - 232 21 ARG HG2 H 1.83 . 1 - 233 21 ARG HG3 H 1.83 . 1 - 234 21 ARG CD C 43.71 . 1 - 235 21 ARG HD2 H 3.37 . 2 - 236 21 ARG HD3 H 3.30 . 2 - 237 21 ARG NE N 86.20 . 1 - 238 21 ARG HE H 7.47 . 1 - 239 21 ARG C C 177.95 . 1 - 240 22 ALA N N 119.59 . 1 - 241 22 ALA H H 7.71 . 1 - 242 22 ALA CA C 54.81 . 1 - 243 22 ALA HA H 4.31 . 1 - 244 22 ALA HB H 1.64 . 1 - 245 22 ALA CB C 18.21 . 1 - 246 22 ALA C C 178.35 . 1 - 247 23 LEU N N 118.69 . 1 - 248 23 LEU H H 8.09 . 1 - 249 23 LEU CA C 57.71 . 1 - 250 23 LEU HA H 4.03 . 1 - 251 23 LEU CB C 41.71 . 1 - 252 23 LEU HB2 H 1.11 . 1 - 253 23 LEU HB3 H 2.22 . 1 - 254 23 LEU CG C 26.41 . 1 - 255 23 LEU HG H 2.05 . 1 - 256 23 LEU HD1 H 0.87 . 2 - 257 23 LEU HD2 H 0.91 . 2 - 258 23 LEU CD1 C 26.41 . 1 - 259 23 LEU CD2 C 23.71 . 1 - 260 23 LEU C C 180.85 . 1 - 261 24 LYS N N 120.19 . 1 - 262 24 LYS H H 8.42 . 1 - 263 24 LYS CA C 59.51 . 1 - 264 24 LYS HA H 4.55 . 1 - 265 24 LYS CB C 32.41 . 1 - 266 24 LYS HB2 H 1.96 . 2 - 267 24 LYS HB3 H 2.00 . 2 - 268 24 LYS CG C 29.71 . 1 - 269 24 LYS HG2 H 1.75 . 1 - 270 24 LYS HG3 H 1.75 . 1 - 271 24 LYS CD C 26.11 . 1 - 272 24 LYS HD2 H 1.40 . 2 - 273 24 LYS HD3 H 1.74 . 2 - 274 24 LYS CE C 41.91 . 1 - 275 24 LYS HE2 H 2.91 . 1 - 276 24 LYS HE3 H 2.91 . 1 - 277 24 LYS C C 178.95 . 1 - 278 25 ASP N N 121.39 . 1 - 279 25 ASP H H 8.75 . 1 - 280 25 ASP CA C 56.81 . 1 - 281 25 ASP HA H 4.50 . 1 - 282 25 ASP CB C 40.01 . 1 - 283 25 ASP HB2 H 2.79 . 2 - 284 25 ASP HB3 H 2.93 . 2 - 285 25 ASP C C 169.65 . 1 - 286 26 ALA N N 120.19 . 1 - 287 26 ALA H H 7.58 . 1 - 288 26 ALA CA C 52.21 . 1 - 289 26 ALA HA H 4.45 . 1 - 290 26 ALA HB H 1.62 . 1 - 291 26 ALA CB C 19.21 . 1 - 292 26 ALA C C 177.75 . 1 - 293 27 GLY N N 103.19 . 1 - 294 27 GLY H H 7.73 . 1 - 295 27 GLY CA C 44.61 . 1 - 296 27 GLY HA2 H 4.40 . 2 - 297 27 GLY HA3 H 3.70 . 2 - 298 27 GLY C C 176.95 . 1 - 299 28 VAL N N 121.69 . 1 - 300 28 VAL H H 7.93 . 1 - 301 28 VAL CA C 63.01 . 1 - 302 28 VAL HA H 3.75 . 1 - 303 28 VAL CB C 31.11 . 1 - 304 28 VAL HB H 1.55 . 1 - 305 28 VAL HG1 H 0.85 . 2 - 306 28 VAL HG2 H 0.94 . 2 - 307 28 VAL CG1 C 23.11 . 1 - 308 28 VAL CG2 C 23.11 . 1 - 309 28 VAL C C 174.65 . 1 - 310 29 LYS N N 127.79 . 1 - 311 29 LYS H H 8.71 . 1 - 312 29 LYS CA C 56.31 . 1 - 313 29 LYS HA H 4.26 . 1 - 314 29 LYS CB C 33.01 . 1 - 315 29 LYS HB2 H 1.75 . 2 - 316 29 LYS HB3 H 2.01 . 2 - 317 29 LYS CG C 28.81 . 1 - 318 29 LYS HG2 H 1.81 . 1 - 319 29 LYS HG3 H 1.81 . 1 - 320 29 LYS CD C 25.21 . 1 - 321 29 LYS HD2 H 1.64 . 2 - 322 29 LYS HD3 H 1.79 . 2 - 323 29 LYS CE C 42.21 . 1 - 324 29 LYS HE2 H 3.19 . 1 - 325 29 LYS HE3 H 3.19 . 1 - 326 29 LYS C C 176.45 . 1 - 327 30 ALA N N 122.89 . 1 - 328 30 ALA H H 8.70 . 1 - 329 30 ALA CA C 55.81 . 1 - 330 30 ALA HA H 3.87 . 1 - 331 30 ALA HB H 1.57 . 1 - 332 30 ALA CB C 18.61 . 1 - 333 30 ALA C C 178.85 . 1 - 334 31 ASN N N 110.49 . 1 - 335 31 ASN H H 8.27 . 1 - 336 31 ASN CA C 53.61 . 1 - 337 31 ASN HA H 4.66 . 1 - 338 31 ASN CB C 36.71 . 1 - 339 31 ASN HB2 H 2.90 . 1 - 340 31 ASN HB3 H 3.18 . 1 - 341 31 ASN ND2 N 111.70 . 1 - 342 31 ASN HD21 H 7.62 . 2 - 343 31 ASN HD22 H 6.73 . 2 - 344 31 ASN C C 179.25 . 1 - 345 32 ARG N N 118.69 . 1 - 346 32 ARG H H 8.17 . 1 - 347 32 ARG CA C 55.61 . 1 - 348 32 ARG HA H 4.67 . 1 - 349 32 ARG CB C 30.61 . 1 - 350 32 ARG HB2 H 1.69 . 2 - 351 32 ARG HB3 H 2.25 . 2 - 352 32 ARG CG C 28.21 . 1 - 353 32 ARG HG2 H 1.33 . 2 - 354 32 ARG HG3 H 1.54 . 2 - 355 32 ARG CD C 43.41 . 1 - 356 32 ARG HD2 H 2.10 . 2 - 357 32 ARG HD3 H 2.77 . 2 - 358 32 ARG C C 175.85 . 1 - 359 33 ILE N N 118.09 . 1 - 360 33 ILE H H 6.81 . 1 - 361 33 ILE CA C 61.11 . 1 - 362 33 ILE HA H 4.60 . 1 - 363 33 ILE CB C 39.01 . 1 - 364 33 ILE HB H 1.74 . 1 - 365 33 ILE HG2 H 0.75 . 1 - 366 33 ILE CG2 C 17.51 . 1 - 367 33 ILE CG1 C 28.81 . 1 - 368 33 ILE HG12 H 0.56 . 2 - 369 33 ILE HG13 H 1.96 . 2 - 370 33 ILE HD1 H 0.84 . 1 - 371 33 ILE CD1 C 15.51 . 1 - 372 33 ILE C C 173.55 . 1 - 373 34 PHE N N 128.29 . 1 - 374 34 PHE H H 8.91 . 1 - 375 34 PHE CA C 56.81 . 1 - 376 34 PHE HA H 4.95 . 1 - 377 34 PHE CB C 42.11 . 1 - 378 34 PHE HB2 H 3.25 . 1 - 379 34 PHE HB3 H 3.04 . 1 - 380 34 PHE HD1 H 7.65 . 1 - 381 34 PHE HD2 H 7.65 . 1 - 382 34 PHE HE1 H 7.52 . 1 - 383 34 PHE HE2 H 7.52 . 1 - 384 34 PHE C C 174.95 . 1 - 385 35 THR N N 109.49 . 1 - 386 35 THR H H 8.65 . 1 - 387 35 THR CA C 59.01 . 1 - 388 35 THR HA H 5.77 . 1 - 389 35 THR CB C 72.41 . 1 - 390 35 THR HB H 4.17 . 1 - 391 35 THR HG2 H 1.07 . 1 - 392 35 THR CG2 C 21.61 . 1 - 393 35 THR C C 174.45 . 1 - 394 36 ASP N N 117.59 . 1 - 395 36 ASP H H 8.13 . 1 - 396 36 ASP CA C 54.41 . 1 - 397 36 ASP HA H 5.28 . 1 - 398 36 ASP CB C 45.31 . 1 - 399 36 ASP HB2 H 2.67 . 1 - 400 36 ASP HB3 H 2.92 . 1 - 401 36 ASP C C 173.95 . 1 - 402 37 LYS N N 119.19 . 1 - 403 37 LYS H H 8.53 . 1 - 404 37 LYS CA C 55.31 . 1 - 405 37 LYS HA H 4.77 . 1 - 406 37 LYS CB C 33.81 . 1 - 407 37 LYS HB2 H 1.83 . 2 - 408 37 LYS HB3 H 1.94 . 2 - 409 37 LYS CG C 30.31 . 1 - 410 37 LYS HG2 H 1.53 . 1 - 411 37 LYS HG3 H 1.53 . 1 - 412 37 LYS CD C 24.91 . 1 - 413 37 LYS HD2 H 1.57 . 2 - 414 37 LYS HD3 H 1.47 . 2 - 415 37 LYS CE C 41.91 . 1 - 416 37 LYS HE2 H 3.09 . 1 - 417 37 LYS HE3 H 3.09 . 1 - 418 37 LYS C C 175.45 . 1 - 419 38 ALA N N 125.39 . 1 - 420 38 ALA H H 8.57 . 1 - 421 38 ALA CA C 52.61 . 1 - 422 38 ALA HA H 4.57 . 1 - 423 38 ALA HB H 1.55 . 1 - 424 38 ALA CB C 19.51 . 1 - 425 38 ALA C C 176.25 . 1 - 426 39 SER N N 113.99 . 1 - 427 39 SER H H 8.41 . 1 - 428 39 SER CA C 57.71 . 1 - 429 39 SER HA H 4.71 . 1 - 430 39 SER CB C 64.11 . 1 - 431 39 SER HB2 H 3.98 . 2 - 432 39 SER HB3 H 4.11 . 2 - 433 39 SER C C 177.55 . 1 - 434 40 GLY N N 110.99 . 1 - 435 40 GLY H H 8.71 . 1 - 436 40 GLY CA C 45.61 . 1 - 437 40 GLY HA2 H 4.27 . 2 - 438 40 GLY HA3 H 4.15 . 2 - 439 40 GLY C C 175.25 . 1 - 440 41 SER N N 115.49 . 1 - 441 41 SER H H 8.49 . 1 - 442 41 SER CA C 58.31 . 1 - 443 41 SER HA H 4.73 . 1 - 444 41 SER CB C 64.01 . 1 - 445 41 SER HB2 H 4.00 . 2 - 446 41 SER HB3 H 4.09 . 2 - 447 41 SER C C 174.85 . 1 - 448 42 SER N N 116.89 . 1 - 449 42 SER H H 8.49 . 1 - 450 42 SER CA C 58.81 . 1 - 451 42 SER HA H 4.63 . 1 - 452 42 SER CB C 63.71 . 1 - 453 42 SER HB2 H 4.08 . 2 - 454 42 SER HB3 H 4.13 . 2 - 455 42 SER C C 175.35 . 1 - 456 43 SER N N 115.89 . 1 - 457 43 SER H H 8.33 . 1 - 458 43 SER CA C 58.41 . 1 - 459 43 SER HA H 4.67 . 1 - 460 43 SER CB C 63.91 . 1 - 461 43 SER HB2 H 3.98 . 2 - 462 43 SER HB3 H 4.10 . 2 - 463 43 SER C C 175.05 . 1 - 464 44 ASP N N 122.19 . 1 - 465 44 ASP H H 8.25 . 1 - 466 44 ASP CA C 54.51 . 1 - 467 44 ASP HA H 4.77 . 1 - 468 44 ASP CB C 41.31 . 1 - 469 44 ASP HB2 H 2.88 . 1 - 470 44 ASP HB3 H 2.88 . 1 - 471 44 ASP C C 174.55 . 1 - 472 45 ARG N N 119.99 . 1 - 473 45 ARG H H 8.40 . 1 - 474 45 ARG CA C 55.31 . 1 - 475 45 ARG HA H 4.76 . 1 - 476 45 ARG CB C 30.31 . 1 - 477 45 ARG HB2 H 1.95 . 2 - 478 45 ARG HB3 H 2.04 . 2 - 479 45 ARG CG C 27.01 . 1 - 480 45 ARG HG2 H 1.75 . 2 - 481 45 ARG HG3 H 1.81 . 2 - 482 45 ARG CD C 44.01 . 1 - 483 45 ARG HD2 H 3.23 . 1 - 484 45 ARG HD3 H 3.23 . 1 - 485 45 ARG NE N 85.60 . 1 - 486 45 ARG HE H 7.37 . 1 - 487 45 ARG C C 175.95 . 1 - 488 46 LYS N N 121.79 . 1 - 489 46 LYS H H 8.07 . 1 - 490 46 LYS CA C 58.41 . 1 - 491 46 LYS HA H 4.38 . 1 - 492 46 LYS CB C 32.91 . 1 - 493 46 LYS HB2 H 2.11 . 1 - 494 46 LYS HB3 H 2.11 . 1 - 495 46 LYS CG C 24.91 . 1 - 496 46 LYS HG2 H 1.69 . 2 - 497 46 LYS HG3 H 1.76 . 2 - 498 46 LYS CD C 29.11 . 1 - 499 46 LYS HD2 H 1.93 . 1 - 500 46 LYS HD3 H 1.93 . 1 - 501 46 LYS CE C 42.21 . 1 - 502 46 LYS HE2 H 3.19 . 1 - 503 46 LYS HE3 H 3.19 . 1 - 504 46 LYS C C 175.65 . 1 - 505 47 GLY N N 113.09 . 1 - 506 47 GLY H H 10.54 . 1 - 507 47 GLY CA C 47.11 . 1 - 508 47 GLY HA2 H 4.28 . 1 - 509 47 GLY HA3 H 4.28 . 1 - 510 47 GLY C C 179.25 . 1 - 511 48 LEU N N 123.59 . 1 - 512 48 LEU H H 8.62 . 1 - 513 48 LEU CA C 57.31 . 1 - 514 48 LEU HA H 3.90 . 1 - 515 48 LEU CB C 41.31 . 1 - 516 48 LEU HB2 H 1.64 . 1 - 517 48 LEU HB3 H 1.83 . 1 - 518 48 LEU CG C 27.01 . 1 - 519 48 LEU HG H 1.52 . 1 - 520 48 LEU HD1 H 0.56 . 2 - 521 48 LEU HD2 H 0.80 . 2 - 522 48 LEU CD1 C 22.51 . 1 - 523 48 LEU CD2 C 25.51 . 1 - 524 48 LEU C C 176.35 . 1 - 525 49 ASP N N 116.79 . 1 - 526 49 ASP H H 8.28 . 1 - 527 49 ASP CA C 57.51 . 1 - 528 49 ASP HA H 4.44 . 1 - 529 49 ASP CB C 39.91 . 1 - 530 49 ASP HB2 H 2.69 . 1 - 531 49 ASP HB3 H 2.92 . 1 - 532 49 ASP C C 178.65 . 1 - 533 50 LEU N N 120.69 . 1 - 534 50 LEU H H 7.73 . 1 - 535 50 LEU CA C 57.61 . 1 - 536 50 LEU HA H 4.19 . 1 - 537 50 LEU CB C 41.81 . 1 - 538 50 LEU HB2 H 1.53 . 2 - 539 50 LEU HB3 H 2.08 . 2 - 540 50 LEU CG C 27.01 . 1 - 541 50 LEU HG H 1.92 . 1 - 542 50 LEU HD1 H 1.12 . 2 - 543 50 LEU HD2 H 1.25 . 2 - 544 50 LEU CD1 C 23.71 . 1 - 545 50 LEU CD2 C 25.31 . 1 - 546 50 LEU C C 179.35 . 1 - 547 51 LEU N N 121.09 . 1 - 548 51 LEU H H 7.87 . 1 - 549 51 LEU CA C 57.91 . 1 - 550 51 LEU HA H 3.14 . 1 - 551 51 LEU CB C 41.11 . 1 - 552 51 LEU HB2 H 1.23 . 1 - 553 51 LEU HB3 H 1.82 . 1 - 554 51 LEU CG C 26.91 . 1 - 555 51 LEU HG H 1.19 . 1 - 556 51 LEU HD1 H 0.53 . 1 - 557 51 LEU HD2 H 0.68 . 1 - 558 51 LEU CD1 C 24.81 . 1 - 559 51 LEU CD2 C 26.41 . 1 - 560 51 LEU C C 179.15 . 1 - 561 52 ARG N N 115.09 . 1 - 562 52 ARG H H 8.48 . 1 - 563 52 ARG CA C 59.71 . 1 - 564 52 ARG HA H 3.89 . 1 - 565 52 ARG CB C 30.81 . 1 - 566 52 ARG HB2 H 1.90 . 2 - 567 52 ARG HB3 H 1.96 . 2 - 568 52 ARG CG C 29.01 . 1 - 569 52 ARG HG2 H 1.55 . 1 - 570 52 ARG HG3 H 1.55 . 1 - 571 52 ARG CD C 43.41 . 1 - 572 52 ARG HD2 H 3.01 . 2 - 573 52 ARG HD3 H 3.12 . 2 - 574 52 ARG NE N 116.60 . 1 - 575 52 ARG HE H 7.79 . 1 - 576 52 ARG C C 178.95 . 1 - 577 53 MET N N 113.39 . 1 - 578 53 MET H H 7.29 . 1 - 579 53 MET CA C 56.51 . 1 - 580 53 MET HA H 4.48 . 1 - 581 53 MET CB C 33.41 . 1 - 582 53 MET HB2 H 2.29 . 1 - 583 53 MET HB3 H 2.37 . 1 - 584 53 MET CG C 32.11 . 1 - 585 53 MET HG2 H 2.78 . 2 - 586 53 MET HG3 H 2.89 . 2 - 587 53 MET C C 178.15 . 1 - 588 54 LYS N N 117.49 . 1 - 589 54 LYS H H 7.66 . 1 - 590 54 LYS CA C 56.91 . 1 - 591 54 LYS HA H 4.43 . 1 - 592 54 LYS CB C 34.71 . 1 - 593 54 LYS HB2 H 1.69 . 2 - 594 54 LYS HB3 H 2.15 . 2 - 595 54 LYS CG C 28.81 . 1 - 596 54 LYS HG2 H 1.76 . 2 - 597 54 LYS HG3 H 1.99 . 2 - 598 54 LYS CD C 25.91 . 1 - 599 54 LYS HD2 H 1.66 . 2 - 600 54 LYS HD3 H 1.80 . 2 - 601 54 LYS CE C 42.81 . 1 - 602 54 LYS HE2 H 3.43 . 2 - 603 54 LYS HE3 H 3.12 . 2 - 604 54 LYS C C 177.25 . 1 - 605 55 VAL N N 110.49 . 1 - 606 55 VAL H H 7.07 . 1 - 607 55 VAL CA C 61.61 . 1 - 608 55 VAL HA H 4.13 . 1 - 609 55 VAL CB C 33.21 . 1 - 610 55 VAL HB H 2.04 . 1 - 611 55 VAL HG1 H 0.94 . 2 - 612 55 VAL HG2 H 0.28 . 2 - 613 55 VAL CG1 C 18.41 . 1 - 614 55 VAL CG2 C 20.71 . 1 - 615 55 VAL C C 178.25 . 1 - 616 56 GLU N N 121.19 . 1 - 617 56 GLU H H 9.34 . 1 - 618 56 GLU CA C 53.61 . 1 - 619 56 GLU HA H 4.73 . 1 - 620 56 GLU CB C 33.81 . 1 - 621 56 GLU HB2 H 2.01 . 2 - 622 56 GLU HB3 H 2.17 . 2 - 623 56 GLU CG C 35.61 . 1 - 624 56 GLU HG2 H 2.37 . 2 - 625 56 GLU HG3 H 2.46 . 2 - 626 56 GLU C C 174.85 . 1 - 627 57 GLU N N 119.09 . 1 - 628 57 GLU H H 8.40 . 1 - 629 57 GLU CA C 58.51 . 1 - 630 57 GLU HA H 4.13 . 1 - 631 57 GLU CB C 29.51 . 1 - 632 57 GLU HB2 H 2.12 . 2 - 633 57 GLU HB3 H 2.25 . 2 - 634 57 GLU CG C 35.91 . 1 - 635 57 GLU HG2 H 2.43 . 2 - 636 57 GLU HG3 H 2.58 . 2 - 637 57 GLU C C 174.45 . 1 - 638 58 GLY N N 114.59 . 1 - 639 58 GLY H H 8.75 . 1 - 640 58 GLY CA C 44.91 . 1 - 641 58 GLY HA2 H 4.67 . 2 - 642 58 GLY HA3 H 3.90 . 2 - 643 58 GLY C C 177.75 . 1 - 644 59 ASP N N 119.59 . 1 - 645 59 ASP H H 8.38 . 1 - 646 59 ASP CA C 55.61 . 1 - 647 59 ASP HA H 5.22 . 1 - 648 59 ASP CB C 41.91 . 1 - 649 59 ASP HB2 H 3.10 . 1 - 650 59 ASP HB3 H 3.18 . 1 - 651 59 ASP C C 174.95 . 1 - 652 60 VAL N N 118.59 . 1 - 653 60 VAL H H 8.24 . 1 - 654 60 VAL CA C 60.71 . 1 - 655 60 VAL HA H 4.93 . 1 - 656 60 VAL CB C 35.91 . 1 - 657 60 VAL HB H 1.98 . 1 - 658 60 VAL HG1 H 0.84 . 2 - 659 60 VAL HG2 H 1.04 . 2 - 660 60 VAL CG1 C 21.21 . 1 - 661 60 VAL CG2 C 21.91 . 1 - 662 60 VAL C C 174.65 . 1 - 663 61 ILE N N 124.79 . 1 - 664 61 ILE H H 8.82 . 1 - 665 61 ILE CA C 59.61 . 1 - 666 61 ILE HA H 4.34 . 1 - 667 61 ILE CB C 40.01 . 1 - 668 61 ILE HB H 1.48 . 1 - 669 61 ILE HG2 H 0.61 . 1 - 670 61 ILE CG2 C 18.11 . 1 - 671 61 ILE CG1 C 26.71 . 1 - 672 61 ILE HG12 H 0.48 . 2 - 673 61 ILE HG13 H 1.22 . 2 - 674 61 ILE HD1 H -0.18 . 1 - 675 61 ILE CD1 C 13.91 . 1 - 676 61 ILE C C 174.25 . 1 - 677 62 LEU N N 126.99 . 1 - 678 62 LEU H H 9.20 . 1 - 679 62 LEU CA C 53.61 . 1 - 680 62 LEU HA H 5.35 . 1 - 681 62 LEU CB C 43.61 . 1 - 682 62 LEU HB2 H 1.39 . 1 - 683 62 LEU HB3 H 1.79 . 1 - 684 62 LEU CG C 27.31 . 1 - 685 62 LEU HG H 1.73 . 1 - 686 62 LEU HD1 H 0.85 . 2 - 687 62 LEU HD2 H 0.92 . 2 - 688 62 LEU CD1 C 24.61 . 1 - 689 62 LEU CD2 C 25.81 . 1 - 690 62 LEU C C 174.25 . 1 - 691 63 VAL N N 116.89 . 1 - 692 63 VAL H H 8.31 . 1 - 693 63 VAL CA C 59.71 . 1 - 694 63 VAL HA H 4.88 . 1 - 695 63 VAL CB C 35.81 . 1 - 696 63 VAL HB H 1.95 . 1 - 697 63 VAL HG1 H 0.85 . 2 - 698 63 VAL HG2 H 1.21 . 2 - 699 63 VAL CG1 C 21.31 . 1 - 700 63 VAL CG2 C 22.21 . 1 - 701 63 VAL C C 175.75 . 1 - 702 64 LYS N N 126.39 . 1 - 703 64 LYS H H 9.75 . 1 - 704 64 LYS CA C 55.21 . 1 - 705 64 LYS C C 175.45 . 1 - 706 65 LYS CA C 56.71 . 1 - 707 65 LYS CB C 34.21 . 1 - 708 66 LEU N N 124.69 . 1 - 709 66 LEU H H 8.65 . 1 - 710 66 LEU CA C 56.11 . 1 - 711 66 LEU HA H 4.53 . 1 - 712 66 LEU CB C 42.41 . 1 - 713 66 LEU HB2 H 1.77 . 1 - 714 66 LEU HB3 H 1.77 . 1 - 715 66 LEU CG C 27.41 . 1 - 716 66 LEU HG H 1.82 . 1 - 717 66 LEU HD1 H 1.05 . 2 - 718 66 LEU HD2 H 1.03 . 2 - 719 66 LEU CD1 C 24.81 . 1 - 720 66 LEU CD2 C 23.81 . 1 - 721 66 LEU C C 176.35 . 1 - 722 68 ARG CA C 56.61 . 1 - 723 68 ARG CB C 30.81 . 1 - 724 69 LEU N N 119.79 . 1 - 725 69 LEU H H 8.25 . 1 - 726 69 LEU CA C 55.41 . 1 - 727 69 LEU HA H 4.54 . 1 - 728 69 LEU CB C 42.21 . 1 - 729 69 LEU HB2 H 1.89 . 1 - 730 69 LEU HB3 H 1.89 . 1 - 731 69 LEU CG C 27.41 . 1 - 732 69 LEU HG H 1.77 . 1 - 733 69 LEU HD1 H 1.06 . 2 - 734 69 LEU HD2 H 1.03 . 2 - 735 69 LEU CD1 C 24.81 . 1 - 736 69 LEU CD2 C 23.81 . 1 - 737 69 LEU C C 176.65 . 1 - 738 72 ASP CA C 54.31 . 1 - 739 72 ASP CB C 41.21 . 1 - 740 73 THR N N 113.79 . 1 - 741 73 THR H H 8.09 . 1 - 742 73 THR CA C 63.51 . 1 - 743 73 THR HA H 4.32 . 1 - 744 73 THR CB C 69.41 . 1 - 745 73 THR HB H 4.46 . 1 - 746 73 THR HG2 H 1.37 . 1 - 747 73 THR CG2 C 21.91 . 1 - 748 74 ALA N N 124.09 . 1 - 749 74 ALA H H 8.52 . 1 - 750 74 ALA CA C 54.91 . 1 - 751 74 ALA HA H 4.27 . 1 - 752 74 ALA HB H 1.61 . 1 - 753 74 ALA CB C 18.31 . 1 - 754 74 ALA C C 175.65 . 1 - 755 75 ASP N N 117.19 . 1 - 756 75 ASP H H 8.50 . 1 - 757 75 ASP CA C 56.31 . 1 - 758 75 ASP HA H 4.58 . 1 - 759 75 ASP CB C 40.91 . 1 - 760 75 ASP HB2 H 2.85 . 1 - 761 75 ASP HB3 H 2.93 . 1 - 762 75 ASP C C 180.05 . 1 - 763 76 MET N N 119.19 . 1 - 764 76 MET H H 8.12 . 1 - 765 76 MET CA C 57.31 . 1 - 766 76 MET HA H 4.61 . 1 - 767 76 MET CB C 32.31 . 1 - 768 76 MET HB2 H 2.31 . 2 - 769 76 MET HB3 H 2.42 . 2 - 770 76 MET CG C 32.41 . 1 - 771 76 MET HG2 H 2.77 . 2 - 772 76 MET HG3 H 2.86 . 2 - 773 76 MET C C 178.45 . 1 - 774 77 ILE N N 118.89 . 1 - 775 77 ILE H H 8.27 . 1 - 776 77 ILE CA C 64.71 . 1 - 777 77 ILE HA H 3.87 . 1 - 778 77 ILE CB C 37.51 . 1 - 779 77 ILE HB H 2.12 . 1 - 780 77 ILE HG2 H 1.08 . 1 - 781 77 ILE CG2 C 17.51 . 1 - 782 77 ILE CG1 C 29.51 . 1 - 783 77 ILE HG12 H 1.43 . 2 - 784 77 ILE HG13 H 1.83 . 2 - 785 77 ILE HD1 H 0.99 . 1 - 786 77 ILE CD1 C 12.91 . 1 - 787 77 ILE C C 177.95 . 1 - 788 78 GLN N N 117.99 . 1 - 789 78 GLN H H 7.90 . 1 - 790 78 GLN CA C 58.61 . 1 - 791 78 GLN HA H 4.18 . 1 - 792 78 GLN CB C 28.01 . 1 - 793 78 GLN HB2 H 2.30 . 1 - 794 78 GLN HB3 H 2.30 . 1 - 795 78 GLN CG C 33.41 . 1 - 796 78 GLN HG2 H 2.58 . 1 - 797 78 GLN HG3 H 2.58 . 1 - 798 78 GLN NE2 N 112.50 . 1 - 799 78 GLN HE21 H 7.64 . 2 - 800 78 GLN HE22 H 7.00 . 2 - 801 78 GLN C C 178.75 . 1 - 802 79 LEU N N 120.59 . 1 - 803 79 LEU H H 7.99 . 1 - 804 79 LEU CA C 58.21 . 1 - 805 79 LEU HA H 4.20 . 1 - 806 79 LEU CB C 42.11 . 1 - 807 79 LEU HB2 H 1.76 . 1 - 808 79 LEU HB3 H 2.09 . 1 - 809 79 LEU CG C 26.71 . 1 - 810 79 LEU HG H 1.93 . 1 - 811 79 LEU HD1 H 0.94 . 2 - 812 79 LEU HD2 H 1.01 . 2 - 813 79 LEU CD1 C 24.71 . 1 - 814 79 LEU CD2 C 25.51 . 1 - 815 79 LEU C C 178.55 . 1 - 816 80 ILE N N 118.39 . 1 - 817 80 ILE H H 8.54 . 1 - 818 80 ILE CA C 65.81 . 1 - 819 80 ILE HA H 3.82 . 1 - 820 80 ILE CB C 38.31 . 1 - 821 80 ILE HB H 2.11 . 1 - 822 80 ILE HG2 H 1.13 . 1 - 823 80 ILE CG2 C 17.21 . 1 - 824 80 ILE CG1 C 30.01 . 1 - 825 80 ILE HG12 H 1.19 . 2 - 826 80 ILE HG13 H 2.10 . 2 - 827 80 ILE HD1 H 1.11 . 1 - 828 80 ILE CD1 C 13.91 . 1 - 829 80 ILE C C 179.05 . 1 - 830 81 LYS N N 118.89 . 1 - 831 81 LYS H H 7.97 . 1 - 832 81 LYS CA C 59.51 . 1 - 833 81 LYS HA H 4.25 . 1 - 834 81 LYS CB C 32.41 . 1 - 835 81 LYS HB2 H 2.08 . 1 - 836 81 LYS HB3 H 2.08 . 1 - 837 81 LYS CG C 29.31 . 1 - 838 81 LYS HG2 H 1.82 . 1 - 839 81 LYS HG3 H 1.82 . 1 - 840 81 LYS CD C 25.41 . 1 - 841 81 LYS HD2 H 1.60 . 2 - 842 81 LYS HD3 H 1.80 . 2 - 843 81 LYS CE C 42.21 . 1 - 844 81 LYS HE2 H 3.11 . 1 - 845 81 LYS HE3 H 3.11 . 1 - 846 81 LYS C C 173.85 . 1 - 847 82 GLU N N 120.09 . 1 - 848 82 GLU H H 8.30 . 1 - 849 82 GLU CA C 59.01 . 1 - 850 82 GLU HA H 4.06 . 1 - 851 82 GLU CB C 29.31 . 1 - 852 82 GLU HB2 H 1.94 . 1 - 853 82 GLU HB3 H 2.14 . 1 - 854 82 GLU CG C 35.71 . 1 - 855 82 GLU HG2 H 1.88 . 2 - 856 82 GLU HG3 H 2.31 . 2 - 857 82 GLU C C 179.75 . 1 - 858 83 PHE N N 116.69 . 1 - 859 83 PHE H H 8.39 . 1 - 860 83 PHE CA C 62.31 . 1 - 861 83 PHE HA H 4.42 . 1 - 862 83 PHE CB C 37.31 . 1 - 863 83 PHE HB2 H 3.24 . 2 - 864 83 PHE HB3 H 2.93 . 2 - 865 83 PHE HD1 H 7.22 . 1 - 866 83 PHE HD2 H 7.22 . 1 - 867 83 PHE HE1 H 6.95 . 1 - 868 83 PHE HE2 H 6.95 . 1 - 869 83 PHE HZ H 6.79 . 1 - 870 83 PHE C C 179.85 . 1 - 871 84 ASP N N 122.59 . 1 - 872 84 ASP H H 8.83 . 1 - 873 84 ASP CA C 57.71 . 1 - 874 84 ASP HA H 4.63 . 1 - 875 84 ASP CB C 41.81 . 1 - 876 84 ASP HB2 H 3.14 . 2 - 877 84 ASP HB3 H 2.86 . 2 - 878 84 ASP C C 179.15 . 1 - 879 85 ALA N N 119.89 . 1 - 880 85 ALA H H 7.69 . 1 - 881 85 ALA CA C 54.21 . 1 - 882 85 ALA HA H 4.37 . 1 - 883 85 ALA HB H 1.66 . 1 - 884 85 ALA CB C 18.21 . 1 - 885 85 ALA C C 180.15 . 1 - 886 86 GLN N N 114.49 . 1 - 887 86 GLN H H 7.60 . 1 - 888 86 GLN CA C 54.71 . 1 - 889 86 GLN HA H 4.64 . 1 - 890 86 GLN CB C 30.21 . 1 - 891 86 GLN HB2 H 2.24 . 2 - 892 86 GLN HB3 H 2.45 . 2 - 893 86 GLN CG C 34.21 . 1 - 894 86 GLN HG2 H 2.47 . 2 - 895 86 GLN HG3 H 2.56 . 2 - 896 86 GLN NE2 N 110.50 . 1 - 897 86 GLN HE21 H 7.27 . 2 - 898 86 GLN HE22 H 6.70 . 2 - 899 86 GLN C C 178.75 . 1 - 900 87 GLY N N 106.89 . 1 - 901 87 GLY H H 8.14 . 1 - 902 87 GLY CA C 46.61 . 1 - 903 87 GLY HA2 H 4.10 . 1 - 904 87 GLY HA3 H 4.10 . 1 - 905 87 GLY C C 176.05 . 1 - 906 88 VAL N N 124.09 . 1 - 907 88 VAL H H 8.19 . 1 - 908 88 VAL CA C 61.11 . 1 - 909 88 VAL HA H 4.59 . 1 - 910 88 VAL CB C 33.61 . 1 - 911 88 VAL HB H 2.04 . 1 - 912 88 VAL HG1 H 0.64 . 2 - 913 88 VAL HG2 H 0.87 . 2 - 914 88 VAL CG1 C 20.41 . 1 - 915 88 VAL CG2 C 21.01 . 1 - 916 88 VAL C C 175.45 . 1 - 917 89 SER N N 121.39 . 1 - 918 89 SER H H 7.94 . 1 - 919 89 SER CA C 57.61 . 1 - 920 89 SER HA H 4.76 . 1 - 921 89 SER CB C 64.91 . 1 - 922 89 SER HB2 H 3.90 . 1 - 923 89 SER HB3 H 3.90 . 1 - 924 89 SER C C 175.05 . 1 - 925 90 ILE N N 123.49 . 1 - 926 90 ILE H H 8.24 . 1 - 927 90 ILE CA C 58.81 . 1 - 928 90 ILE HA H 5.14 . 1 - 929 90 ILE CB C 38.41 . 1 - 930 90 ILE HB H 1.75 . 1 - 931 90 ILE HG2 H 0.52 . 1 - 932 90 ILE CG2 C 17.71 . 1 - 933 90 ILE CG1 C 28.41 . 1 - 934 90 ILE HG12 H 1.15 . 2 - 935 90 ILE HG13 H 1.44 . 2 - 936 90 ILE HD1 H 0.65 . 1 - 937 90 ILE CD1 C 12.91 . 1 - 938 90 ILE C C 172.35 . 1 - 939 91 ARG N N 127.19 . 1 - 940 91 ARG H H 8.94 . 1 - 941 91 ARG CA C 53.71 . 1 - 942 91 ARG HA H 4.69 . 1 - 943 91 ARG CB C 33.61 . 1 - 944 91 ARG HB2 H 1.58 . 2 - 945 91 ARG HB3 H 1.84 . 2 - 946 91 ARG CG C 27.11 . 1 - 947 91 ARG HG2 H 1.56 . 2 - 948 91 ARG HG3 H 1.62 . 2 - 949 91 ARG CD C 43.71 . 1 - 950 91 ARG HD2 H 3.18 . 2 - 951 91 ARG HD3 H 3.29 . 2 - 952 91 ARG NE N 85.10 . 1 - 953 91 ARG HE H 7.32 . 1 - 954 91 ARG C C 175.75 . 1 - 955 92 PHE N N 119.89 . 1 - 956 92 PHE H H 8.61 . 1 - 957 92 PHE CA C 56.41 . 1 - 958 92 PHE HA H 5.72 . 1 - 959 92 PHE CB C 40.01 . 1 - 960 92 PHE HB2 H 3.07 . 1 - 961 92 PHE HB3 H 3.18 . 1 - 962 92 PHE HD1 H 7.36 . 1 - 963 92 PHE HD2 H 7.36 . 1 - 964 92 PHE HE1 H 7.28 . 1 - 965 92 PHE HE2 H 7.28 . 1 - 966 92 PHE C C 173.95 . 1 - 967 93 ILE N N 120.69 . 1 - 968 93 ILE H H 8.74 . 1 - 969 93 ILE CA C 62.01 . 1 - 970 93 ILE HA H 4.27 . 1 - 971 93 ILE CB C 39.41 . 1 - 972 93 ILE HB H 2.12 . 1 - 973 93 ILE HG2 H 1.09 . 1 - 974 93 ILE CG2 C 18.11 . 1 - 975 93 ILE CG1 C 27.31 . 1 - 976 93 ILE HG12 H 1.15 . 2 - 977 93 ILE HG13 H 1.65 . 2 - 978 93 ILE HD1 H 0.91 . 1 - 979 93 ILE CD1 C 14.51 . 1 - 980 93 ILE C C 177.95 . 1 - 981 94 ASP N N 121.79 . 1 - 982 94 ASP H H 8.78 . 1 - 983 94 ASP CA C 54.41 . 1 - 984 94 ASP HA H 4.85 . 1 - 985 94 ASP CB C 41.61 . 1 - 986 94 ASP HB2 H 2.98 . 2 - 987 94 ASP HB3 H 2.76 . 2 - 988 94 ASP C C 176.45 . 1 - 989 95 ASP N N 119.69 . 1 - 990 95 ASP H H 8.31 . 1 - 991 95 ASP CA C 54.71 . 1 - 992 95 ASP HA H 4.76 . 1 - 993 95 ASP CB C 41.21 . 1 - 994 95 ASP HB2 H 2.89 . 1 - 995 95 ASP HB3 H 2.89 . 1 - 996 95 ASP C C 176.05 . 1 - 997 96 GLY N N 108.29 . 1 - 998 96 GLY H H 8.46 . 1 - 999 96 GLY CA C 45.51 . 1 - 1000 96 GLY HA2 H 4.08 . 1 - 1001 96 GLY HA3 H 4.08 . 1 - 1002 96 GLY C C 177.15 . 1 - 1003 97 ILE N N 119.19 . 1 - 1004 97 ILE H H 8.06 . 1 - 1005 97 ILE CA C 60.81 . 1 - 1006 97 ILE HA H 4.40 . 1 - 1007 97 ILE CB C 39.01 . 1 - 1008 97 ILE HB H 2.04 . 1 - 1009 97 ILE HG2 H 1.04 . 1 - 1010 97 ILE CG2 C 17.81 . 1 - 1011 97 ILE CG1 C 27.31 . 1 - 1012 97 ILE HG12 H 1.30 . 2 - 1013 97 ILE HG13 H 1.59 . 2 - 1014 97 ILE HD1 H 0.98 . 1 - 1015 97 ILE CD1 C 13.21 . 1 - 1016 97 ILE C C 174.45 . 1 - 1017 98 SER N N 119.39 . 1 - 1018 98 SER H H 8.58 . 1 - 1019 98 SER CA C 57.91 . 1 - 1020 98 SER HA H 4.76 . 1 - 1021 98 SER CB C 63.91 . 1 - 1022 98 SER HB2 H 4.05 . 1 - 1023 98 SER HB3 H 4.05 . 1 - 1024 98 SER C C 176.55 . 1 - 1025 99 THR N N 115.19 . 1 - 1026 99 THR H H 8.41 . 1 - 1027 99 THR CA C 61.61 . 1 - 1028 99 THR HA H 4.54 . 1 - 1029 99 THR CB C 69.51 . 1 - 1030 99 THR HB H 4.46 . 1 - 1031 99 THR HG2 H 1.34 . 1 - 1032 99 THR CG2 C 21.71 . 1 - 1033 99 THR C C 175.25 . 1 - 1034 100 ASP N N 121.69 . 1 - 1035 100 ASP H H 8.41 . 1 - 1036 100 ASP CA C 54.51 . 1 - 1037 100 ASP HA H 4.74 . 1 - 1038 100 ASP CB C 41.31 . 1 - 1039 100 ASP HB2 H 2.85 . 1 - 1040 100 ASP HB3 H 2.85 . 1 - 1041 100 ASP C C 174.75 . 1 - 1042 101 GLY N N 108.59 . 1 - 1043 101 GLY H H 8.39 . 1 - 1044 101 GLY CA C 45.41 . 1 - 1045 101 GLY HA2 H 4.08 . 1 - 1046 101 GLY HA3 H 4.08 . 1 - 1047 101 GLY C C 177.05 . 1 - 1048 102 GLU N N 119.89 . 1 - 1049 102 GLU H H 8.34 . 1 - 1050 102 GLU CA C 56.51 . 1 - 1051 102 GLU HA H 4.45 . 1 - 1052 102 GLU CB C 30.21 . 1 - 1053 102 GLU HB2 H 2.09 . 2 - 1054 102 GLU HB3 H 2.23 . 2 - 1055 102 GLU CG C 36.21 . 1 - 1056 102 GLU HG2 H 2.38 . 1 - 1057 102 GLU HG3 H 2.38 . 1 - 1058 102 GLU C C 174.65 . 1 - 1059 103 MET N N 120.29 . 1 - 1060 103 MET H H 8.48 . 1 - 1061 103 MET CA C 55.71 . 1 - 1062 103 MET HA H 4.62 . 1 - 1063 103 MET CB C 32.81 . 1 - 1064 103 MET HB2 H 2.19 . 2 - 1065 103 MET HB3 H 2.27 . 2 - 1066 103 MET CG C 32.11 . 1 - 1067 103 MET HG2 H 2.70 . 2 - 1068 103 MET HG3 H 2.79 . 2 - 1069 103 MET C C 177.05 . 1 - 1070 104 GLY N N 109.89 . 1 - 1071 104 GLY H H 8.50 . 1 - 1072 104 GLY CA C 45.41 . 1 - 1073 104 GLY HA2 H 4.09 . 1 - 1074 104 GLY HA3 H 4.09 . 1 - 1075 104 GLY C C 177.05 . 1 - 1076 105 LYS N N 125.29 . 1 - 1077 105 LYS H H 7.84 . 1 - 1078 105 LYS CA C 57.51 . 1 - 1079 105 LYS HA H 4.31 . 1 - 1080 105 LYS CB C 33.71 . 1 - 1081 105 LYS HB2 H 1.84 . 2 - 1082 105 LYS HB3 H 2.02 . 2 - 1083 105 LYS CG C 24.91 . 1 - 1084 105 LYS HG2 H 1.50 . 1 - 1085 105 LYS HG3 H 1.50 . 1 - 1086 105 LYS CD C 29.11 . 1 - 1087 105 LYS HD2 H 1.81 . 1 - 1088 105 LYS HD3 H 1.81 . 1 - 1089 105 LYS CE C 42.21 . 1 - 1090 105 LYS HE2 H 3.13 . 1 - 1091 105 LYS HE3 H 3.13 . 1 - 1092 105 LYS C C 173.55 . 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr4306.str.corr b/train_model/shifts/bmr4306.str.corr deleted file mode 100644 index 864840a..0000000 --- a/train_model/shifts/bmr4306.str.corr +++ /dev/null @@ -1,977 +0,0 @@ -data_4306 - -#Corrected using PDB structure: 1R1TA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A -0.49 N/A N/A -0.37 0.03 -# -#bmr4306.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr4306.str file): -#HA CA CB CO N HN -#N/A -0.49 N/A N/A -0.37 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A +/-0.14 N/A N/A +/-0.39 +/-0.06 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A 0.970 N/A N/A 0.752 0.601 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A 0.674 N/A N/A 1.887 0.314 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Backbone NMR asignment of a cyanobacterial transcriptional factor, SmtB, that -has bound zinc ions -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Kosada Takashi . . - 2 Morita Hayato Eugene . - 3 Miura Akira . . - 4 Yamazaki Toshio . . - 5 Hayashi Hidenori . . - 6 Kyogoku Yoshimasa . . - - stop_ - - _BMRB_accession_number 4306 - _BMRB_flat_file_name bmr4306.str - _Entry_type revised - _Submission_date 1999-02-03 - _Accession_date 1999-02-03 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 114 - '13C chemical shifts' 119 - '15N chemical shifts' 114 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2000-07-14 update author "Chemical shift values of 15N are revised" - 2000-07-14 update BMRB "update NMR-STAR version" - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Backbone NMR assignments of a cyanobacterial transcriptional factor, SmtB, that -binds zinc ions -; - _Citation_status 'published' - _Citation_type journal - _MEDLINE_UI_code . - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Kosada Takashi . . - 2 Morita Hayato Eugene . - 3 Miura Akira . . - 4 Yamazaki Toshio . . - 5 Hayashi Hidenori . . - 6 Kyogoku Yoshimasa . . - - stop_ - - _Journal_abbreviation 'J. Biomol. NMR' - _Journal_volume 14 - _Journal_issue 2 - _Page_first 191 - _Page_last 192 - _Year 1999 - - loop_ - _Keyword - - SmtB - 'backbone assignments' - 'zinc ion binding' - 'transcriptional factor' - 'heavy metal ion sensing' - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_ZnSmtB - _Saveframe_category molecular_system - - _Mol_system_name "Polyandrocarpa lectin" - _Abbreviation_common SmtB - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - 'SmtB subunit 1' $SmtB - 'SmtB subunit 2' $SmtB - Zn1 $ZN_2+ - Zn2 $ZN_2+ - Zn3 $ZN_2+ - Zn4 $ZN_2+ - - stop_ - - _System_physical_state native - _System_oligomer_state dimer - _System_paramagnetic no - _System_thiol_state 'not reported' - - loop_ - _Magnetic_equivalence_ID - _Magnetically_equivalent_system_component - - 1 'SmtB subunit 1' - 2 'SmtB subunit 2' - - stop_ - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1SMT . . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_SmtB - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common 'transcriptional repressor' - _Name_variant . - _Abbreviation_common SmtB - _Molecular_mass 13395.2 - _Mol_thiol_state 'not reported' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 121 - _Mol_residue_sequence -; -TKPVLQDGETVVCQGTHAAI -ASELQAIAPEVAQSLAEFFA -VLADPNRLRLLSLLARSELC -VGDLAQAIGVSESAVSHQLR -SLRNLRLVSYRKQGRHVYYQ -LQDHHIVALYQNALDHLQEC -R -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 THR 2 LYS 3 PRO 4 VAL 5 LEU - 6 GLN 7 ASP 8 GLY 9 GLU 10 THR - 11 VAL 12 VAL 13 CYS 14 GLN 15 GLY - 16 THR 17 HIS 18 ALA 19 ALA 20 ILE - 21 ALA 22 SER 23 GLU 24 LEU 25 GLN - 26 ALA 27 ILE 28 ALA 29 PRO 30 GLU - 31 VAL 32 ALA 33 GLN 34 SER 35 LEU - 36 ALA 37 GLU 38 PHE 39 PHE 40 ALA - 41 VAL 42 LEU 43 ALA 44 ASP 45 PRO - 46 ASN 47 ARG 48 LEU 49 ARG 50 LEU - 51 LEU 52 SER 53 LEU 54 LEU 55 ALA - 56 ARG 57 SER 58 GLU 59 LEU 60 CYS - 61 VAL 62 GLY 63 ASP 64 LEU 65 ALA - 66 GLN 67 ALA 68 ILE 69 GLY 70 VAL - 71 SER 72 GLU 73 SER 74 ALA 75 VAL - 76 SER 77 HIS 78 GLN 79 LEU 80 ARG - 81 SER 82 LEU 83 ARG 84 ASN 85 LEU - 86 ARG 87 LEU 88 VAL 89 SER 90 TYR - 91 ARG 92 LYS 93 GLN 94 GLY 95 ARG - 96 HIS 97 VAL 98 TYR 99 TYR 100 GLN - 101 LEU 102 GLN 103 ASP 104 HIS 105 HIS - 106 ILE 107 VAL 108 ALA 109 LEU 110 TYR - 111 GLN 112 ASN 113 ALA 114 LEU 115 ASP - 116 HIS 117 LEU 118 GLN 119 GLU 120 CYS - 121 ARG - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1R1T "A Chain A, Crystal Structure Of TheCyanobacterial Metallothionein Repressor Smtb In TheApo-Form" 99.18 122 100 100 2e-62 - PDB 1R23 "A Chain A, Crystal Structure Of TheCyanobacterial Metallothionein Repressor Smtb In TheZn1-Form (One Zn(Ii) Per Dimer)" 99.18 122 100 100 2e-62 - PDB 1SMT "A Chain A, Smtb Repressor From SynechococcusPcc7942" 99.18 122 100 100 2e-62 - PDB 1R22 "A Chain A, Crystal Structure Of TheCyanobacterial Metallothionein Repressor Smtb(C14sC61SC121S MUTANT) IN THE ZN2ALPHA5- Form" 99.18 122 98 98 7e-59 - EMBL CAA45872.1 "SmtB [Synechococcus sp. PCC 7942]" 99.18 122 100 100 2e-62 - GenBank AAT01612.1 "hypothetical metal-binding protein[Desulfovibrio desulfuricans]" 155.13 78 100 100 6e-35 - GenBank AAT01609.1 "hypothetical metal-binding protein[Desulfomicrobium norvegicum]" 114.15 106 100 100 10e-44 - GenBank AAT01611.1 "hypothetical metal-binding protein[Desulfovibrio vulgaris]" 114.15 106 100 100 10e-44 - GenBank AAT01613.1 "hypothetical metal-binding protein[Desulfococcus multivorans]" 114.15 106 100 100 10e-44 - PIR S31197 "smtB protein - Synechococcus sp. (strain PCC7942)" 99.18 122 100 100 2e-62 - REF ZP_00164387.2 "COG0640: Predicted transcriptionalregulators [Synechococcus elongatus PCC 7942]" 99.18 122 100 100 2e-62 - SWISS-PROT P30340 "SMTB_SYNP7 Transcriptional repressor smtB" 99.18 122 100 100 2e-62 - - stop_ - -save_ - - - ############# - # Ligands # - ############# - -save_ZN_2+ - _Saveframe_category ligand - - _Mol_type non-polymer - _Name_common 'ZINC (II) ION' - _Abbreviation_common Zn - _Name_IUPAC . - _BMRB_code ZN_2+ - _PDB_code ZN - _Mol_empirical_formula Zn1 - _Mol_charge 2+ - _Mol_paramagnetic no - _Mol_aromatic no - _Details . - - loop_ - _Atom_name - _PDB_atom_name - _Atom_type - _Atom_chirality - _Atom_charge - _Atom_oxidation_number - _Atom_unpaired_electrons - - ZN ZN ZN ? 2 ? ? - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $SmtB . . . . . . - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $SmtB 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3) T-21d - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $SmtB 0.6 mM "[U-15N; U-13C]" - H2O 90 % . - D2O 10 % . - - stop_ - -save_ - - -save_sample_two - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $SmtB 0.6 mM "[U-15N]-A,V,L,H,R" - H2O 90 % . - D2O 10 % . - - stop_ - -save_ - - - ############################# - # Purity of the molecules # - ############################# - -save_sample_mol_purity - _Saveframe_category sample_mol_purity - - _Sample_label $SmtB - - loop_ - _Mol_label - _Mol_purity_value - _Mol_purity_value_units - _Mol_purity_measurement_method - - $SmtB 95 % 'SDS gel electrophoresis' - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_NMR-PIPE - _Saveframe_category software - - _Name NMR-PIPE - _Version 1.6 - - loop_ - _Task - - 'peak picking and assignments' - - stop_ - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DMX - _Field_strength 500 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -2D 1H-15N HSQC -3D HNCACB -3D CBCA(CO)NH -3D HNCA -3D HN(CO)CA -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_Ex-cond_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 6.0 0.05 n/a - temperature 313 0.1 K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.00 internal direct . . . . - DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.1013291 - DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.2514495 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_assignment_SmtB - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_one - $sample_two - - stop_ - - _Sample_conditions_label $Ex-cond_1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name 'SmtB subunit 1' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 3 PRO CA C 62.86 0.35 1 - 2 4 VAL H H 8.23 0.04 1 - 3 4 VAL CA C 62.10 0.35 1 - 4 4 VAL N N 120.41 0.05 1 - 5 5 LEU H H 8.30 0.04 1 - 6 5 LEU CA C 54.71 0.35 1 - 7 5 LEU N N 125.74 0.05 1 - 8 6 GLN H H 8.43 0.04 1 - 9 6 GLN CA C 55.40 0.35 1 - 10 6 GLN N N 121.26 0.05 1 - 11 7 ASP H H 8.40 0.04 1 - 12 7 ASP CA C 54.32 0.35 1 - 13 7 ASP N N 121.59 0.05 1 - 14 8 GLY H H 8.37 0.04 1 - 15 8 GLY CA C 45.22 0.35 1 - 16 8 GLY N N 108.64 0.05 1 - 17 9 GLU H H 8.27 0.04 1 - 18 9 GLU CA C 56.38 0.35 1 - 19 9 GLU N N 119.90 0.05 1 - 20 10 THR H H 8.31 0.04 1 - 21 10 THR CA C 61.75 0.35 1 - 22 10 THR N N 116.27 0.05 1 - 23 11 VAL H H 8.02 0.04 1 - 24 11 VAL CA C 61.50 0.35 1 - 25 11 VAL N N 120.89 0.05 1 - 26 12 VAL H H 7.71 0.04 1 - 27 12 VAL CA C 59.15 0.35 1 - 28 12 VAL N N 115.04 0.05 1 - 29 13 CYS H H 7.47 0.04 1 - 30 13 CYS CA C 60.30 0.35 1 - 31 13 CYS N N 117.60 0.05 1 - 32 14 GLN H H 8.38 0.04 1 - 33 14 GLN CA C 54.93 0.35 1 - 34 14 GLN N N 119.70 0.05 1 - 35 15 GLY H H 8.03 0.04 1 - 36 15 GLY CA C 44.19 0.35 1 - 37 15 GLY N N 106.92 0.05 1 - 38 16 THR H H 8.00 0.04 1 - 39 16 THR CA C 61.86 0.35 1 - 40 16 THR N N 111.00 0.05 1 - 41 17 HIS H H 8.65 0.04 1 - 42 17 HIS CA C 56.64 0.35 1 - 43 17 HIS N N 119.81 0.05 1 - 44 18 ALA H H 8.76 0.04 1 - 45 18 ALA CA C 51.26 0.35 1 - 46 18 ALA N N 126.58 0.05 1 - 47 19 ALA H H 8.33 0.04 1 - 48 19 ALA CA C 52.56 0.35 1 - 49 19 ALA N N 123.23 0.05 1 - 50 20 ILE H H 8.01 0.04 1 - 51 20 ILE CA C 60.37 0.35 1 - 52 20 ILE N N 118.74 0.05 1 - 53 21 ALA H H 8.42 0.04 1 - 54 21 ALA CA C 52.66 0.35 1 - 55 21 ALA N N 126.79 0.05 1 - 56 22 SER H H 8.34 0.04 1 - 57 22 SER CA C 59.64 0.35 1 - 58 22 SER N N 115.36 0.05 1 - 59 23 GLU H H 8.49 0.04 1 - 60 23 GLU CA C 57.02 0.35 1 - 61 23 GLU N N 118.91 0.05 1 - 62 24 LEU H H 7.70 0.04 1 - 63 24 LEU CA C 54.48 0.35 1 - 64 24 LEU N N 122.33 0.05 1 - 65 25 GLN H H 7.75 0.04 1 - 66 25 GLN CA C 54.23 0.35 1 - 67 25 GLN N N 120.91 0.05 1 - 68 26 ALA H H 8.68 0.04 1 - 69 26 ALA CA C 50.34 0.35 1 - 70 26 ALA N N 126.06 0.05 1 - 71 27 ILE H H 7.84 0.04 1 - 72 27 ILE CA C 61.98 0.35 1 - 74 28 ALA H H 8.60 0.04 1 - 75 28 ALA CA C 50.58 0.35 1 - 76 28 ALA N N 125.19 0.05 1 - 77 29 PRO CA C 66.23 0.35 1 - 78 30 GLU H H 9.78 0.04 1 - 79 30 GLU CA C 59.83 0.35 1 - 80 30 GLU N N 116.38 0.05 1 - 81 31 VAL H H 7.11 0.04 1 - 82 31 VAL CA C 65.22 0.35 1 - 83 31 VAL N N 121.85 0.05 1 - 84 32 ALA H H 8.40 0.04 1 - 85 32 ALA CA C 55.44 0.35 1 - 86 32 ALA N N 121.55 0.05 1 - 87 33 GLN H H 8.57 0.04 1 - 88 33 GLN CA C 58.92 0.35 1 - 89 33 GLN N N 116.64 0.05 1 - 90 34 SER H H 7.67 0.04 1 - 91 34 SER CA C 61.96 0.35 1 - 92 34 SER N N 116.04 0.05 1 - 93 35 LEU H H 8.77 0.04 1 - 94 35 LEU CA C 56.89 0.35 1 - 95 35 LEU N N 123.59 0.05 1 - 96 36 ALA H H 8.60 0.04 1 - 97 36 ALA CA C 55.79 0.35 1 - 98 36 ALA N N 122.77 0.05 1 - 99 37 GLU H H 7.87 0.04 1 - 100 37 GLU CA C 58.79 0.35 1 - 101 37 GLU N N 117.10 0.05 1 - 102 38 PHE H H 7.61 0.04 1 - 103 38 PHE CA C 60.95 0.35 1 - 104 38 PHE N N 120.23 0.05 1 - 105 39 PHE H H 8.29 0.04 1 - 106 39 PHE CA C 61.92 0.35 1 - 107 39 PHE N N 115.46 0.05 1 - 108 40 ALA H H 8.57 0.04 1 - 109 40 ALA CA C 54.91 0.35 1 - 110 40 ALA N N 119.58 0.05 1 - 111 41 VAL H H 7.38 0.04 1 - 112 41 VAL CA C 64.37 0.35 1 - 113 41 VAL N N 116.62 0.05 1 - 114 42 LEU H H 6.94 0.04 1 - 115 42 LEU CA C 54.83 0.35 1 - 116 42 LEU N N 118.32 0.05 1 - 117 43 ALA H H 7.16 0.04 1 - 118 43 ALA CA C 50.92 0.35 1 - 120 44 ASP H H 7.98 0.04 1 - 121 44 ASP CA C 50.98 0.35 1 - 122 44 ASP N N 120.48 0.05 1 - 123 45 PRO CA C 64.87 0.35 1 - 124 46 ASN H H 8.16 0.04 1 - 125 46 ASN CA C 56.48 0.35 1 - 126 46 ASN N N 116.27 0.05 1 - 127 47 ARG H H 8.53 0.04 1 - 128 47 ARG CA C 60.68 0.35 1 - 129 47 ARG N N 120.24 0.05 1 - 130 48 LEU H H 7.99 0.04 1 - 131 48 LEU CA C 57.78 0.35 1 - 132 48 LEU N N 117.41 0.05 1 - 133 49 ARG H H 8.23 0.04 1 - 134 49 ARG CA C 60.64 0.35 1 - 135 49 ARG N N 118.83 0.05 1 - 136 50 LEU H H 7.64 0.04 1 - 137 50 LEU CA C 58.72 0.35 1 - 138 50 LEU N N 119.35 0.05 1 - 139 51 LEU H H 8.18 0.04 1 - 140 51 LEU CA C 58.24 0.35 1 - 141 51 LEU N N 118.16 0.05 1 - 142 52 SER H H 8.36 0.04 1 - 143 52 SER CA C 60.99 0.35 1 - 144 52 SER N N 112.76 0.05 1 - 145 53 LEU H H 7.13 0.04 1 - 146 53 LEU CA C 57.26 0.35 1 - 147 53 LEU N N 123.74 0.05 1 - 148 54 LEU H H 7.37 0.04 1 - 149 54 LEU CA C 55.03 0.35 1 - 150 54 LEU N N 118.08 0.05 1 - 151 55 ALA H H 8.12 0.04 1 - 152 55 ALA CA C 53.59 0.35 1 - 153 55 ALA N N 119.04 0.05 1 - 154 56 ARG H H 7.53 0.04 1 - 155 56 ARG CA C 56.63 0.35 1 - 156 56 ARG N N 115.28 0.05 1 - 157 57 SER H H 7.88 0.04 1 - 158 57 SER CA C 57.44 0.35 1 - 159 57 SER N N 112.67 0.05 1 - 160 58 GLU H H 8.12 0.04 1 - 161 58 GLU CA C 57.01 0.35 1 - 162 58 GLU N N 122.02 0.05 1 - 163 59 LEU H H 8.25 0.04 1 - 164 59 LEU CA C 53.95 0.35 1 - 165 59 LEU N N 127.13 0.05 1 - 166 60 CYS H H 9.38 0.04 1 - 167 60 CYS CA C 56.36 0.35 1 - 168 60 CYS N N 119.17 0.05 1 - 169 61 VAL H H 7.80 0.04 1 - 170 61 VAL CA C 67.26 0.35 1 - 171 61 VAL N N 117.78 0.05 1 - 172 62 GLY H H 8.60 0.04 1 - 173 62 GLY CA C 45.70 0.35 1 - 174 62 GLY N N 107.93 0.05 1 - 175 63 ASP H H 8.09 0.04 1 - 176 63 ASP CA C 57.29 0.35 1 - 177 63 ASP N N 126.80 0.05 1 - 178 64 LEU H H 8.58 0.04 1 - 179 64 LEU CA C 58.10 0.35 1 - 180 64 LEU N N 120.91 0.05 1 - 181 65 ALA H H 8.26 0.04 1 - 182 65 ALA CA C 55.28 0.35 1 - 183 65 ALA N N 118.32 0.05 1 - 184 66 GLN H H 7.59 0.04 1 - 185 66 GLN CA C 58.26 0.35 1 - 186 66 GLN N N 115.09 0.05 1 - 187 67 ALA H H 8.21 0.04 1 - 188 67 ALA CA C 54.55 0.35 1 - 189 67 ALA N N 120.74 0.05 1 - 190 68 ILE H H 7.71 0.04 1 - 191 68 ILE CA C 60.16 0.35 1 - 192 68 ILE N N 110.36 0.05 1 - 193 69 GLY H H 8.12 0.04 1 - 194 69 GLY CA C 46.54 0.35 1 - 195 69 GLY N N 111.45 0.05 1 - 196 70 VAL H H 7.73 0.04 1 - 197 70 VAL CA C 58.69 0.35 1 - 198 70 VAL N N 112.69 0.05 1 - 199 71 SER H H 8.23 0.04 1 - 200 71 SER CA C 57.36 0.35 1 - 201 71 SER N N 114.57 0.05 1 - 202 72 GLU H H 9.17 0.04 1 - 203 72 GLU CA C 60.56 0.35 1 - 204 72 GLU N N 120.45 0.05 1 - 205 73 SER H H 8.45 0.04 1 - 206 73 SER CA C 61.05 0.35 1 - 207 73 SER N N 113.34 0.05 1 - 208 74 ALA H H 7.86 0.04 1 - 209 74 ALA CA C 55.00 0.35 1 - 210 74 ALA N N 125.64 0.05 1 - 211 75 VAL H H 8.08 0.04 1 - 212 75 VAL CA C 66.23 0.35 1 - 213 75 VAL N N 118.04 0.05 1 - 214 76 SER H H 8.47 0.04 1 - 215 76 SER CA C 61.66 0.35 1 - 216 76 SER N N 115.27 0.05 1 - 217 77 HIS H H 7.92 0.04 1 - 218 77 HIS CA C 59.21 0.35 1 - 219 77 HIS N N 119.70 0.05 1 - 220 78 GLN H H 7.72 0.04 1 - 221 78 GLN CA C 58.10 0.35 1 - 222 78 GLN N N 118.40 0.05 1 - 223 79 LEU H H 8.41 0.04 1 - 224 79 LEU CA C 56.86 0.35 1 - 225 79 LEU N N 117.20 0.05 1 - 226 80 ARG H H 7.83 0.04 1 - 227 80 ARG CA C 59.97 0.35 1 - 228 80 ARG N N 120.47 0.05 1 - 229 81 SER H H 7.72 0.04 1 - 230 81 SER CA C 61.76 0.35 1 - 231 81 SER N N 113.69 0.05 1 - 232 82 LEU H H 7.26 0.04 1 - 233 82 LEU CA C 56.99 0.35 1 - 234 82 LEU N N 117.85 0.05 1 - 235 83 ARG H H 8.87 0.04 1 - 236 83 ARG CA C 59.07 0.35 1 - 237 83 ARG N N 122.66 0.05 1 - 238 84 ASN H H 8.52 0.04 1 - 239 84 ASN CA C 55.73 0.35 1 - 240 84 ASN N N 120.29 0.05 1 - 241 85 LEU H H 7.32 0.04 1 - 242 85 LEU CA C 53.28 0.35 1 - 243 85 LEU N N 118.57 0.05 1 - 244 86 ARG H H 8.14 0.04 1 - 245 86 ARG CA C 57.25 0.35 1 - 246 86 ARG N N 110.89 0.05 1 - 247 87 LEU H H 8.70 0.04 1 - 248 87 LEU CA C 57.37 0.35 1 - 249 87 LEU N N 115.61 0.05 1 - 250 88 VAL H H 7.15 0.04 1 - 251 88 VAL CA C 57.32 0.35 1 - 252 88 VAL N N 106.57 0.05 1 - 253 89 SER H H 9.03 0.04 1 - 254 89 SER CA C 56.16 0.35 1 - 255 89 SER N N 115.65 0.05 1 - 256 90 TYR H H 7.90 0.04 1 - 257 90 TYR CA C 54.89 0.35 1 - 258 90 TYR N N 115.14 0.05 1 - 259 91 ARG H H 8.98 0.04 1 - 260 91 ARG CA C 54.44 0.35 1 - 261 91 ARG N N 118.12 0.05 1 - 262 92 LYS H H 9.00 0.04 1 - 263 92 LYS CA C 55.58 0.35 1 - 265 93 GLN H H 8.80 0.04 1 - 266 93 GLN CA C 55.70 0.35 1 - 267 93 GLN N N 125.88 0.05 1 - 268 94 GLY CA C 46.88 0.35 1 - 269 95 ARG H H 8.91 0.04 1 - 270 95 ARG CA C 55.45 0.35 1 - 271 95 ARG N N 123.71 0.05 1 - 272 96 HIS H H 7.93 0.04 1 - 273 96 HIS CA C 54.98 0.35 1 - 274 96 HIS N N 116.46 0.05 1 - 275 97 VAL H H 8.75 0.04 1 - 276 97 VAL CA C 61.80 0.35 1 - 277 97 VAL N N 124.64 0.05 1 - 278 98 TYR H H 8.95 0.04 1 - 279 98 TYR CA C 58.69 0.35 1 - 280 98 TYR N N 124.46 0.05 1 - 281 99 TYR H H 9.24 0.04 1 - 282 99 TYR CA C 57.18 0.35 1 - 283 99 TYR N N 123.41 0.05 1 - 284 100 GLN H H 8.43 0.04 1 - 285 100 GLN CA C 53.64 0.35 1 - 286 100 GLN N N 111.47 0.05 1 - 287 101 LEU H H 9.02 0.04 1 - 288 101 LEU CA C 55.51 0.35 1 - 289 101 LEU N N 119.89 0.05 1 - 290 102 GLN H H 8.05 0.04 1 - 291 102 GLN CA C 60.60 0.35 1 - 293 103 ASP H H 7.12 0.04 1 - 294 103 ASP CA C 52.45 0.35 1 - 295 103 ASP N N 106.08 0.05 1 - 296 104 HIS CA C 58.29 0.35 1 - 297 105 HIS H H 7.66 0.04 1 - 298 105 HIS CA C 59.11 0.35 1 - 299 105 HIS N N 119.29 0.05 1 - 300 106 ILE H H 7.60 0.04 1 - 301 106 ILE CA C 61.06 0.35 1 - 302 106 ILE N N 120.24 0.05 1 - 303 107 VAL H H 7.11 0.04 1 - 304 107 VAL CA C 66.34 0.35 1 - 305 107 VAL N N 118.70 0.05 1 - 306 108 ALA H H 7.99 0.04 1 - 307 108 ALA CA C 54.60 0.35 1 - 308 108 ALA N N 118.46 0.05 1 - 309 109 LEU H H 8.51 0.04 1 - 310 109 LEU CA C 59.46 0.35 1 - 311 109 LEU N N 121.76 0.05 1 - 312 110 TYR H H 8.14 0.04 1 - 313 110 TYR CA C 62.21 0.35 1 - 314 110 TYR N N 118.00 0.05 1 - 315 111 GLN H H 8.78 0.04 1 - 316 111 GLN CA C 58.56 0.35 1 - 317 111 GLN N N 116.49 0.05 1 - 318 112 ASN H H 8.37 0.04 1 - 319 112 ASN CA C 57.66 0.35 1 - 320 112 ASN N N 114.17 0.05 1 - 321 113 ALA H H 7.64 0.04 1 - 322 113 ALA CA C 55.03 0.35 1 - 323 113 ALA N N 120.15 0.05 1 - 324 114 LEU H H 8.08 0.04 1 - 325 114 LEU CA C 57.80 0.35 1 - 326 114 LEU N N 118.76 0.05 1 - 327 115 ASP H H 8.61 0.04 1 - 328 115 ASP CA C 56.72 0.35 1 - 329 115 ASP N N 117.86 0.05 1 - 330 116 HIS H H 7.29 0.04 1 - 331 116 HIS CA C 57.80 0.35 1 - 332 116 HIS N N 117.22 0.05 1 - 333 117 LEU H H 7.71 0.04 1 - 334 117 LEU CA C 57.12 0.35 1 - 335 117 LEU N N 120.38 0.05 1 - 336 118 GLN H H 7.65 0.04 1 - 337 118 GLN CA C 56.54 0.35 1 - 338 118 GLN N N 114.17 0.05 1 - 339 119 GLU H H 7.15 0.04 1 - 340 119 GLU CA C 56.93 0.35 1 - 341 119 GLU N N 118.03 0.05 1 - 342 120 CYS H H 7.83 0.04 1 - 345 121 ARG H H 7.77 0.04 1 - - stop_ - -save_ - - -####################################### -# Cited references within the entry # -####################################### - -save_ref_1 - _Saveframe_category citation - - _Citation_full -; -Morita HE, Kosada T, Yamazaki T, Kyogoku Y, Hayashi H, J. Biomol. NMR 1998; 12:453-4 -; - -save_ - diff --git a/train_model/shifts/bmr4331.str.corr b/train_model/shifts/bmr4331.str.corr deleted file mode 100644 index 75d0c30..0000000 --- a/train_model/shifts/bmr4331.str.corr +++ /dev/null @@ -1,919 +0,0 @@ -data_4331 - -#Corrected using PDB structure: 3SSI_ -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 43 H CA 50.47 55.88 -# 64 T CA 52.27 61.12 -# -#After reference correction, the following residues still -#have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -#100 E C 171.91 180.34 -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -# 20 V N 102.62 116.93 -# 45 A N 130.72 117.65 -#107 G N 105.82 120.43 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -# 45 A H 11.07 7.74 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A -0.33 N/A -0.19 -0.08 0.02 -# -#bmr4331.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr4331.str file): -#HA CA CB CO N HN -#N/A -0.33 N/A -0.19 -0.08 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A +/-0.19 N/A +/-0.19 +/-0.45 +/-0.06 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A 0.946 N/A 0.691 0.801 0.642 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A 0.927 N/A 0.939 2.202 0.292 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Backbone 1H, 13C, and 15N Resonance Assignments of -Streptomyces Subtilisin Inhibitor -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Sasakawa Hiroaki . . - 2 Tamura Atsuo . . - 3 Taguchi Seiichi . . - 4 Akasaka Kazuyuki . . - 5 Miyake Yoko . . - 6 Kainosho Masatsune . . - - stop_ - - _BMRB_accession_number 4331 - _BMRB_flat_file_name bmr4331.str - _Entry_type new - _Submission_date 1999-04-12 - _Accession_date 1999-04-13 - _Entry_origination author - _NMR_STAR_version 2.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 98 - '13C chemical shifts' 198 - '15N chemical shifts' 98 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full -; -Sasakawa, H., Tamura, A., Taguchi, S., Akasaka, K., Miyake, Y., -Kainosho, M., "Backbone 1H, 13C, and 15N Resonance Assignments of -Streptomyces Subtilisin Inhibitor," J. Biomol. NMR, in preparation (1999). -; - _Citation_title -; -Backbone 1H, 13C, and 15N Resonance Assignments of -Streptomyces Subtilisin Inhibitor -; - _Citation_status 'in preparation' - _Citation_type journal - _MEDLINE_UI_code ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Sasakawa Hiroaki . . - 2 Tamura Atsuo . . - 3 Taguchi Seiichi . . - 4 Akasaka Kazuyuki . . - 5 Miyake Yoko . . - 6 Kainosho Masatsune . . - - stop_ - - _Journal_abbreviation "J. Biomol. NMR" - _Journal_volume ? - _Page_first ? - _Page_last ? - _Year 1999 - - loop_ - _Keyword - - 'Streptomyces subtilisin inhibitor' - 'resonance assignment' - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_SSI_dimer - _Saveframe_category molecular_system - - _Mol_system_name "Streptomyces subtilisin inhibitor" - _Abbreviation_common SSI - - loop_ - _Mol_system_component_name - _Mol_label - - 'SSI subunit 1' $SSI - 'SSI subunit 2' $SSI - - stop_ - - _System_molecular_weight 23000 - _System_physical_state native - _System_oligomer_state dimer - _System_paramagnetic no - - loop_ - _Biological_function - - "protease inhibitor" - - stop_ - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 3SSI "Proteinase Inhibitor Ssi (Streptomyces Subtilisin, Inhibitor) From Streptomyces Albogriseolus" . - PDB 2SIC "I Chain I, Subtilisin BPN' (E.C.3.4.21.14) Complex With Streptomyces Subtilisin Inhibitor" . - PDB 3SIC "I Chain I, Subtilisin Bpn' (E.C.3.4.21.62) Complex With A Modified Ssi (Streptomyces Subtilisin Inhibitor) Where Met 73 Was Replaced By Lys (Ssi(M73k))" . - PDB 2TLD "I Chain I, Bovine Trypsin (E.C.3.4.21.4) Complex With A Modified SSI (Streptomyces Subtilisin Inhibitor) With Met 70 Replaced By Gly And Met 73 Replaced By Lys (SSI(M70G,M73K))" . - PDB 5SIC "I Chain I, Subtilisin Bpn' (E.C.3.4.21.62) Complex With Streptomyces Subtilisin Inhibitor Mutant With Met 70 Replaced By Gly And Met 73 Replaced By Lys (Ssi(M70g,M73k))" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_SSI - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "Streptomyces subtilisin inhibitor" - _Abbreviation_common SSI - _Molecular_mass 11500 - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 113 - _Mol_residue_sequence -; -GAPSALYAPSALVLTVGKGV -SATTAAPERAVTLTCAPGPS -GTHPAAGSACADLAAVGGDL -NALTRGEDVMCPMVYDPVLL -TVDGVWQGKRVSYERVFSNE -CEMNAHGSSVFAF -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 GLY 2 ALA 3 PRO 4 SER 5 ALA - 6 LEU 7 TYR 8 ALA 9 PRO 10 SER - 11 ALA 12 LEU 13 VAL 14 LEU 15 THR - 16 VAL 17 GLY 18 LYS 19 GLY 20 VAL - 21 SER 22 ALA 23 THR 24 THR 25 ALA - 26 ALA 27 PRO 28 GLU 29 ARG 30 ALA - 31 VAL 32 THR 33 LEU 34 THR 35 CYS - 36 ALA 37 PRO 38 GLY 39 PRO 40 SER - 41 GLY 42 THR 43 HIS 44 PRO 45 ALA - 46 ALA 47 GLY 48 SER 49 ALA 50 CYS - 51 ALA 52 ASP 53 LEU 54 ALA 55 ALA - 56 VAL 57 GLY 58 GLY 59 ASP 60 LEU - 61 ASN 62 ALA 63 LEU 64 THR 65 ARG - 66 GLY 67 GLU 68 ASP 69 VAL 70 MET - 71 CYS 72 PRO 73 MET 74 VAL 75 TYR - 76 ASP 77 PRO 78 VAL 79 LEU 80 LEU - 81 THR 82 VAL 83 ASP 84 GLY 85 VAL - 86 TRP 87 GLN 88 GLY 89 LYS 90 ARG - 91 VAL 92 SER 93 TYR 94 GLU 95 ARG - 96 VAL 97 PHE 98 SER 99 ASN 100 GLU - 101 CYS 102 GLU 103 MET 104 ASN 105 ALA - 106 HIS 107 GLY 108 SER 109 SER 110 VAL - 111 PHE 112 ALA 113 PHE - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-05-28 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 2SIC "I Chain I, Subtilisin BPN' (E.C.3.4.21.14)Complex With Streptomyces Subtilisin Inhibitor" 105.61 107 100 100 5e-57 - PDB 3SIC "I Chain I, Subtilisin Bpn' (E.C.3.4.21.62)Complex With A Modified Ssi (Streptomyces SubtilisinInhibitor) Where Met 73 Was Replaced By Lys (Ssi(M73k))" 105.61 107 99 99 3e-56 - PDB 5SIC "I Chain I, Subtilisin Bpn' (E.C.3.4.21.62)Complex With Streptomyces Subtilisin Inhibitor MutantWith Met 70 Replaced By Gly And Met 73 Replaced By Lys(Ssi(M70g,M73k))" 105.61 107 98 98 2e-55 - PDB 2TLD "I Chain I, Bovine Trypsin (E.C.3.4.21.4) ComplexWith A Modified SSI (Streptomyces Subtilisin Inhibitor)With Met 70 Replaced By Gly And Met 73 Replaced By Lys(SSI(M70G,M73K))" 102.73 110 98 98 9e-57 - PDB 3SSI "Proteinase Inhibitor Ssi (StreptomycesSubtilisin, Inhibitor) From Streptomyces Albogriseolus" 100.00 113 100 100 10e-60 - DBJ BAA00305.1 "putative subtilisin inhibitor precursor[Streptomyces albogriseolus]" 78.47 144 100 100 10e-60 - EMBL CAA51525.1 "Streptomyces subtilisin inhibitor[Streptomyces albogriseolus]" 100.00 113 100 100 10e-60 - GenBank AAA26827.1 "subtilisin inhibitor" 78.47 144 100 100 10e-60 - PIR XSSMA "subtilisin inhibitor precursor (PSTI type) -Streptomyces albogriseolus" 78.47 144 100 100 10e-60 - PRF 1505349A "subtilisin inhibitor" 78.47 144 100 100 10e-60 - SWISS-PROT P01006 "SSI_STRAO Subtilisin inhibitor precursor (SSItype)" 78.47 144 100 100 10e-60 - - stop_ - -save_ - - - ######################################## - # Molecular bond linkage definitions # - ######################################## - -save_crosslink_bond_definitions - _Saveframe_category crosslink_bonds - - - loop_ - _Bond_order - _Bond_type - _Atom_one_mol_system_component_name - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_atom_name - _Atom_two_mol_system_component_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_atom_name - - single disulfide 'SSI subunit 1' 35 CYS SG 'SSI subunit 1' 50 CYS SG - single disulfide 'SSI subunit 1' 71 CYS SG 'SSI subunit 1' 101 CYS SG - single disulfide 'SSI subunit 2' 35 CYS SG 'SSI subunit 2' 50 CYS SG - single disulfide 'SSI subunit 2' 71 CYS SG 'SSI subunit 2' 101 CYS SG - - stop_ - - loop_ - _Deleted_atom_mol_system_component_name - _Deleted_atom_residue_seq_code - _Deleted_atom_residue_label - _Deleted_atom_name - - 'SSI subunit 1' 35 CYS HG - 'SSI subunit 1' 50 CYS HG - 'SSI subunit 1' 71 CYS HG - 'SSI subunit 1' 101 CYS HG - 'SSI subunit 2' 35 CYS HG - 'SSI subunit 2' 50 CYS HG - 'SSI subunit 2' 71 CYS HG - 'SSI subunit 2' 101 CYS HG - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $SSI 'S. albogriseolus' 1887 Eubacteria . Streptomyces albogriseolus - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - - $SSI 'recombinant technology' - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Concentration_max_value - _Isotopic_labeling - - $SSI_dimer . mM 1 '[U-13C; U-15N]' - phosphate 25 mM . . - - stop_ - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DMX - _Field_strength 750 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Details -; -HNCA -HN(CO)CA -HNCO -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 6.3 0.05 na - temperature 303 0.5 K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.0 internal direct 1.0 - DSS C 13 'methyl protons' ppm 0.0 . indirect 0.251449530 - DSS N 15 'methyl protons' ppm 0.0 . indirect 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_assigned_chemical_shifts - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_one - - stop_ - - _Sample_conditions_label $sample_conditions - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name 'SSI subunit 1' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 10 SER H H 8.42 . 1 - 2 10 SER C C 172.81 . 1 - 3 10 SER CA C 56.97 . 1 - 4 10 SER N N 115.92 . 1 - 5 11 ALA H H 9.23 . 1 - 6 11 ALA C C 174.11 . 1 - 7 11 ALA CA C 52.57 . 1 - 8 11 ALA N N 129.52 . 1 - 9 12 LEU H H 9.47 . 1 - 10 12 LEU C C 175.41 . 1 - 11 12 LEU CA C 53.57 . 1 - 12 12 LEU N N 122.72 . 1 - 13 13 VAL H H 9.17 . 1 - 14 13 VAL C C 174.41 . 1 - 15 13 VAL CA C 60.47 . 1 - 16 13 VAL N N 117.52 . 1 - 17 14 LEU H H 8.95 . 1 - 18 14 LEU C C 175.51 . 1 - 19 14 LEU CA C 55.07 . 1 - 20 14 LEU N N 130.22 . 1 - 21 15 THR H H 9.16 . 1 - 22 15 THR C C 172.11 . 1 - 23 15 THR CA C 60.07 . 1 - 24 15 THR N N 111.32 . 1 - 25 16 VAL H H 8.65 . 1 - 26 16 VAL C C 174.11 . 1 - 27 16 VAL CA C 59.87 . 1 - 28 16 VAL N N 118.22 . 1 - 29 17 GLY H H 7.94 . 1 - 31 17 GLY CA C 45.27 . 1 - 32 17 GLY N N 112.32 . 1 - 33 18 LYS H H 8.98 . 1 - 34 18 LYS C C 175.61 . 1 - 37 19 GLY H H 7.98 . 1 - 38 19 GLY C C 171.41 . 1 - 39 19 GLY CA C 44.37 . 1 - 40 19 GLY N N 110.92 . 1 - 41 20 VAL H H 7.48 . 1 - 42 20 VAL C C 175.21 . 1 - 43 20 VAL CA C 60.57 . 1 - 44 20 VAL N N 102.62 . 1 - 45 21 SER H H 7.35 . 1 - 46 21 SER C C 174.11 . 1 - 47 21 SER CA C 56.27 . 1 - 48 21 SER N N 112.52 . 1 - 49 22 ALA H H 9.58 . 1 - 50 22 ALA C C 178.61 . 1 - 51 22 ALA CA C 55.37 . 1 - 52 22 ALA N N 127.42 . 1 - 53 23 THR H H 7.78 . 1 - 54 23 THR C C 175.71 . 1 - 55 23 THR CA C 63.87 . 1 - 56 23 THR N N 105.52 . 1 - 57 24 THR H H 7.22 . 1 - 58 24 THR C C 173.81 . 1 - 59 24 THR CA C 61.77 . 1 - 60 24 THR N N 108.92 . 1 - 61 25 ALA H H 7.95 . 1 - 62 25 ALA C C 175.71 . 1 - 63 25 ALA CA C 50.47 . 1 - 64 25 ALA N N 126.02 . 1 - 65 26 ALA H H 8.66 . 1 - 66 26 ALA CA C 50.07 . 1 - 67 26 ALA N N 130.72 . 1 - 69 28 GLU H H 9.50 . 1 - 70 28 GLU C C 176.71 . 1 - 71 28 GLU CA C 57.57 . 1 - 73 29 ARG H H 7.85 . 1 - 75 29 ARG CA C 55.17 . 1 - 76 29 ARG N N 113.32 . 1 - 77 30 ALA H H 8.69 . 1 - 78 30 ALA C C 175.51 . 1 - 79 30 ALA CA C 51.17 . 1 - 81 31 VAL H H 8.74 . 1 - 82 31 VAL C C 174.01 . 1 - 83 31 VAL CA C 58.27 . 1 - 84 31 VAL N N 111.92 . 1 - 85 32 THR H H 8.33 . 1 - 86 32 THR C C 173.71 . 1 - 87 32 THR CA C 58.57 . 1 - 88 32 THR N N 108.62 . 1 - 89 33 LEU H H 9.00 . 1 - 90 33 LEU C C 174.21 . 1 - 91 33 LEU CA C 54.67 . 1 - 92 33 LEU N N 120.72 . 1 - 93 34 THR H H 8.98 . 1 - 95 34 THR CA C 61.57 . 1 - 96 34 THR N N 122.62 . 1 - 97 35 CYS H H 7.74 . 1 - 98 35 CYS C C 173.01 . 1 - 99 35 CYS CA C 53.07 . 1 - 101 36 ALA H H 7.47 . 1 - 102 36 ALA CA C 49.77 . 1 - 103 36 ALA N N 122.62 . 1 - 104 37 PRO C C 175.41 . 1 - 105 37 PRO CA C 65.57 . 1 - 106 38 GLY H H 7.15 . 1 - 107 38 GLY CA C 44.57 . 1 - 108 38 GLY N N 108.62 . 1 - 109 39 PRO C C 177.61 . 1 - 110 39 PRO CA C 62.57 . 1 - 111 40 SER H H 9.20 . 1 - 112 40 SER C C 172.11 . 1 - 113 40 SER CA C 59.97 . 1 - 114 40 SER N N 118.52 . 1 - 115 41 GLY H H 8.08 . 1 - 116 41 GLY C C 174.31 . 1 - 117 41 GLY CA C 44.27 . 1 - 118 41 GLY N N 105.92 . 1 - 119 42 THR H H 8.12 . 1 - 120 42 THR C C 174.21 . 1 - 121 42 THR CA C 61.87 . 1 - 122 42 THR N N 107.62 . 1 - 123 43 HIS H H 8.26 . 1 - 124 43 HIS CA C 50.47 . 1 - 125 43 HIS N N 125.42 . 1 - 126 44 PRO C C 176.71 . 1 - 127 44 PRO CA C 64.47 . 1 - 128 45 ALA H H 11.05 . 1 - 129 45 ALA C C 176.21 . 1 - 130 45 ALA CA C 49.67 . 1 - 131 45 ALA N N 130.72 . 1 - 132 46 ALA H H 7.61 . 1 - 133 46 ALA C C 178.81 . 1 - 134 46 ALA CA C 55.87 . 1 - 135 46 ALA N N 121.12 . 1 - 136 47 GLY H H 8.75 . 1 - 137 47 GLY C C 176.91 . 1 - 138 47 GLY CA C 47.57 . 1 - 139 47 GLY N N 103.42 . 1 - 140 48 SER H H 7.99 . 1 - 141 48 SER C C 175.51 . 1 - 142 48 SER CA C 61.27 . 1 - 143 48 SER N N 119.12 . 1 - 144 49 ALA H H 8.85 . 1 - 145 49 ALA C C 179.61 . 1 - 146 49 ALA CA C 55.17 . 1 - 147 49 ALA N N 125.12 . 1 - 148 50 CYS H H 8.64 . 1 - 149 50 CYS C C 177.21 . 1 - 150 50 CYS CA C 59.07 . 1 - 151 50 CYS N N 114.12 . 1 - 152 51 ALA H H 7.62 . 1 - 153 51 ALA C C 180.51 . 1 - 154 51 ALA CA C 55.37 . 1 - 155 51 ALA N N 123.82 . 1 - 156 52 ASP H H 8.53 . 1 - 157 52 ASP C C 179.01 . 1 - 158 52 ASP CA C 57.27 . 1 - 159 52 ASP N N 121.42 . 1 - 160 53 LEU H H 7.80 . 1 - 161 53 LEU C C 179.31 . 1 - 162 53 LEU CA C 56.97 . 1 - 163 53 LEU N N 117.52 . 1 - 164 54 ALA H H 8.44 . 1 - 165 54 ALA C C 181.41 . 1 - 166 54 ALA CA C 55.07 . 1 - 167 54 ALA N N 122.32 . 1 - 168 55 ALA H H 7.92 . 1 - 169 55 ALA C C 179.21 . 1 - 170 55 ALA CA C 54.87 . 1 - 171 55 ALA N N 120.52 . 1 - 172 56 VAL H H 6.96 . 1 - 173 56 VAL C C 177.51 . 1 - 174 56 VAL CA C 59.77 . 1 - 175 56 VAL N N 105.32 . 1 - 176 57 GLY H H 7.93 . 1 - 177 57 GLY C C 175.41 . 1 - 178 57 GLY CA C 47.57 . 1 - 179 57 GLY N N 113.32 . 1 - 180 58 GLY H H 8.16 . 1 - 181 58 GLY C C 171.31 . 1 - 182 58 GLY CA C 44.47 . 1 - 183 58 GLY N N 103.92 . 1 - 184 59 ASP H H 7.03 . 1 - 185 59 ASP C C 175.91 . 1 - 186 59 ASP CA C 52.17 . 1 - 187 59 ASP N N 117.52 . 1 - 188 60 LEU H H 7.74 . 1 - 189 60 LEU C C 178.41 . 1 - 190 60 LEU CA C 57.57 . 1 - 191 60 LEU N N 125.52 . 1 - 192 61 ASN H H 8.11 . 1 - 193 61 ASN C C 178.81 . 1 - 194 61 ASN CA C 55.07 . 1 - 195 61 ASN N N 114.02 . 1 - 196 62 ALA H H 7.71 . 1 - 198 62 ALA CA C 51.87 . 1 - 199 62 ALA N N 120.62 . 1 - 200 63 LEU H H 6.95 . 1 - 201 63 LEU C C 177.21 . 1 - 204 64 THR H H 8.06 . 1 - 205 64 THR C C 177.21 . 1 - 206 64 THR CA C 52.27 . 1 - 207 64 THR N N 120.42 . 1 - 208 65 ARG H H 8.06 . 1 - 209 65 ARG C C 177.01 . 1 - 210 65 ARG CA C 55.37 . 1 - 211 65 ARG N N 120.42 . 1 - 212 66 GLY H H 8.58 . 1 - 213 66 GLY C C 175.51 . 1 - 214 66 GLY CA C 46.67 . 1 - 215 66 GLY N N 113.62 . 1 - 216 67 GLU H H 8.66 . 1 - 218 67 GLU CA C 57.77 . 1 - 219 67 GLU N N 122.72 . 1 - 220 68 ASP H H 8.61 . 1 - 221 68 ASP C C 175.61 . 1 - 222 68 ASP CA C 54.17 . 1 - 224 69 VAL H H 7.26 . 1 - 225 69 VAL C C 175.61 . 1 - 226 69 VAL CA C 62.77 . 1 - 227 69 VAL N N 119.02 . 1 - 228 70 MET H H 8.74 . 1 - 229 70 MET C C 176.71 . 1 - 230 70 MET CA C 54.37 . 1 - 231 70 MET N N 127.72 . 1 - 232 71 CYS H H 8.71 . 1 - 233 71 CYS CA C 51.27 . 1 - 234 71 CYS N N 122.62 . 1 - 235 72 PRO C C 175.61 . 1 - 236 73 MET H H 7.62 . 1 - 237 73 MET C C 175.31 . 1 - 238 73 MET CA C 54.57 . 1 - 239 73 MET N N 117.42 . 1 - 240 74 VAL H H 8.53 . 1 - 241 74 VAL C C 174.21 . 1 - 242 74 VAL CA C 61.07 . 1 - 243 74 VAL N N 120.52 . 1 - 244 75 TYR H H 7.80 . 1 - 245 75 TYR C C 173.91 . 1 - 246 75 TYR CA C 57.57 . 1 - 247 75 TYR N N 129.12 . 1 - 248 76 ASP H H 8.44 . 1 - 249 76 ASP CA C 52.07 . 1 - 250 76 ASP N N 126.92 . 1 - 251 77 PRO C C 177.31 . 1 - 252 77 PRO CA C 63.37 . 1 - 253 78 VAL H H 8.33 . 1 - 254 78 VAL C C 172.31 . 1 - 255 78 VAL CA C 59.07 . 1 - 256 78 VAL N N 114.42 . 1 - 257 79 LEU H H 8.76 . 1 - 258 79 LEU C C 175.31 . 1 - 259 79 LEU CA C 52.77 . 1 - 260 79 LEU N N 125.02 . 1 - 261 80 LEU H H 9.17 . 1 - 262 80 LEU C C 176.11 . 1 - 263 80 LEU CA C 52.67 . 1 - 264 80 LEU N N 133.02 . 1 - 265 81 THR H H 8.99 . 1 - 266 81 THR C C 173.61 . 1 - 267 81 THR CA C 59.87 . 1 - 268 81 THR N N 114.52 . 1 - 269 82 VAL H H 8.86 . 1 - 270 82 VAL C C 173.91 . 1 - 271 82 VAL CA C 62.07 . 1 - 272 82 VAL N N 119.92 . 1 - 273 83 ASP H H 8.73 . 1 - 274 83 ASP C C 174.01 . 1 - 275 83 ASP CA C 53.17 . 1 - 276 83 ASP N N 123.22 . 1 - 277 84 GLY H H 8.37 . 1 - 278 84 GLY C C 172.01 . 1 - 280 84 GLY N N 105.32 . 1 - 281 85 VAL H H 9.52 . 1 - 282 85 VAL C C 172.81 . 1 - 283 85 VAL CA C 58.97 . 1 - 284 85 VAL N N 123.82 . 1 - 285 86 TRP H H 9.55 . 1 - 286 86 TRP C C 174.51 . 1 - 287 86 TRP CA C 56.27 . 1 - 288 86 TRP N N 125.12 . 1 - 289 87 GLN H H 8.33 . 1 - 290 87 GLN C C 175.91 . 1 - 291 87 GLN CA C 56.27 . 1 - 292 87 GLN N N 128.52 . 1 - 293 88 GLY H H 8.31 . 1 - 294 88 GLY C C 176.81 . 1 - 295 88 GLY CA C 46.37 . 1 - 296 88 GLY N N 101.02 . 1 - 297 89 LYS H H 8.10 . 1 - 298 89 LYS C C 176.01 . 1 - 299 89 LYS CA C 54.47 . 1 - 300 89 LYS N N 120.72 . 1 - 301 90 ARG H H 9.00 . 1 - 302 90 ARG C C 176.01 . 1 - 303 90 ARG CA C 58.27 . 1 - 304 90 ARG N N 123.52 . 1 - 305 91 VAL H H 8.87 . 1 - 306 91 VAL C C 174.71 . 1 - 307 91 VAL CA C 61.27 . 1 - 308 91 VAL N N 123.02 . 1 - 309 92 SER H H 8.32 . 1 - 310 92 SER C C 173.11 . 1 - 311 92 SER CA C 57.77 . 1 - 312 92 SER N N 120.52 . 1 - 313 93 TYR H H 9.23 . 1 - 314 93 TYR C C 173.91 . 1 - 315 93 TYR N N 128.82 . 1 - 316 94 GLU H H 7.79 . 1 - 317 94 GLU C C 173.61 . 1 - 318 94 GLU CA C 54.57 . 1 - 319 94 GLU N N 127.42 . 1 - 320 95 ARG H H 8.36 . 1 - 321 95 ARG C C 174.31 . 1 - 322 95 ARG CA C 55.77 . 1 - 323 95 ARG N N 123.92 . 1 - 324 96 VAL H H 8.12 . 1 - 325 96 VAL C C 172.51 . 1 - 326 96 VAL CA C 60.47 . 1 - 327 96 VAL N N 125.32 . 1 - 328 97 PHE H H 9.43 . 1 - 329 97 PHE C C 176.31 . 1 - 330 97 PHE CA C 56.47 . 1 - 331 97 PHE N N 126.32 . 1 - 332 98 SER H H 9.30 . 1 - 333 98 SER C C 176.41 . 1 - 334 98 SER CA C 56.57 . 1 - 335 98 SER N N 116.42 . 1 - 336 99 ASN H H 7.42 . 1 - 337 99 ASN C C 175.51 . 1 - 338 99 ASN CA C 52.47 . 1 - 339 99 ASN N N 106.42 . 1 - 340 100 GLU H H 9.20 . 1 - 341 100 GLU C C 171.91 . 1 - 342 100 GLU CA C 59.97 . 1 - 343 100 GLU N N 118.52 . 1 - 344 101 CYS H H 8.10 . 1 - 345 101 CYS C C 177.01 . 1 - 346 101 CYS CA C 60.07 . 1 - 347 101 CYS N N 120.72 . 1 - 348 102 GLU H H 8.43 . 1 - 349 102 GLU C C 179.01 . 1 - 350 102 GLU CA C 59.07 . 1 - 351 102 GLU N N 121.22 . 1 - 352 103 MET H H 7.27 . 1 - 353 103 MET C C 177.01 . 1 - 354 103 MET CA C 59.17 . 1 - 355 103 MET N N 119.52 . 1 - 356 104 ASN H H 7.99 . 1 - 358 104 ASN CA C 55.67 . 1 - 359 104 ASN N N 115.22 . 1 - 360 105 ALA H H 8.17 . 1 - 364 106 HIS H H 7.78 . 1 - 368 107 GLY H H 7.77 . 1 - 372 108 SER H H 8.52 . 1 - 376 109 SER H H 8.97 . 1 - 380 110 VAL H H 8.36 . 1 - 384 111 PHE H H 7.73 . 1 - 388 112 ALA H H 7.21 . 1 - 392 113 PHE H H 7.11 . 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr4356.str.corr b/train_model/shifts/bmr4356.str.corr deleted file mode 100644 index cfd9d39..0000000 --- a/train_model/shifts/bmr4356.str.corr +++ /dev/null @@ -1,1715 +0,0 @@ -data_4356 - -#Corrected using PDB structure: 1HVC_ -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 2 Q HA 5.20 4.40 -# 28 A HA 5.44 4.41 -# 95 C HA 5.13 4.34 -# 97 L HA 5.38 4.66 -# -#After reference correction, the following residues still -#have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 63 L CA 59.67 54.09 -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 9 P CB 56.44 29.41 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.04 -0.11 -0.32 0.03 -0.41 0.04 -# -#bmr4356.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr4356.str file): -#HA CA CB CO N HN -#N/A -0.22 -0.22 +0.03 -0.41 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 +/-0.15 +/-0.19 +/-0.15 +/-0.34 +/-0.07 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.851 0.972 0.931 0.674 0.916 0.691 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.139 0.726 0.709 0.700 1.543 0.332 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Sequential Backbone Assignments of HIV-I protease tethered dimer -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Panchal S. C. . - 2 Pillai B. . . - 3 Hosur M. V. . - 4 Hosur Ramakrishna V. . - - stop_ - - _BMRB_accession_number 4356 - _BMRB_flat_file_name bmr4356.str - _Entry_type new - _Submission_date 1999-06-18 - _Accession_date 1999-06-18 - _Entry_origination author - _NMR_STAR_version 2.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 515 - '13C chemical shifts' 482 - '15N chemical shifts' 173 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Sequential Backbone Assignments of HIV-I protease tethered dimer -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code . - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Panchal S. C. . - 2 Pillai B. . . - 3 Hosur M. V. . - 4 Hosur Ramakrishna V. . - - stop_ - - _Journal_abbreviation 'Curr. Sci.' - _Journal_name_full 'Current Science' - _Journal_volume 79 - _Journal_issue 12 - _Page_first 1684 - _Page_last 1695 - _Year 2000 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_HIV-1_protease - _Saveframe_category molecular_system - - _Mol_system_name "HIV-1 protease tethered dimer" - _Abbreviation_common "HIV-1 protease" - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - 'HIV-1 protease' $HIV-1_protease - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'not reported' - - loop_ - _Biological_function - - "Aspartic Protease" - - stop_ - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1G6L "A Chain A, 1.9a Crystal Structure Of Tethered Hiv-1 Protease" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_HIV-1_protease - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "Aspartic protease" - _Name_variant . - _Abbreviation_common "Aspartic Protease" - _Mol_thiol_state "not reported" - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 203 - _Mol_residue_sequence -; -PQVTLWQRPLVTIKIGGQLK -EALLDTGADDTVLEEMSLPG -RWKPKMIGGIGGFIKVRQYD -QILIEICGHKAIGTVLVGPT -PVNIIGRNLLTQIGCTLNFG -GSSGPQVTLWQRPLVTIKIG -GQLKEALLDTGADDTVLEEM -SLPGRWKPKMIGGIGGFIKV -RQYDQILIEICGHKAIGTVL -VGPTPVNIIGRNLLTQIGMT -LNF -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 PRO 2 GLN 3 VAL 4 THR 5 LEU - 6 TRP 7 GLN 8 ARG 9 PRO 10 LEU - 11 VAL 12 THR 13 ILE 14 LYS 15 ILE - 16 GLY 17 GLY 18 GLN 19 LEU 20 LYS - 21 GLU 22 ALA 23 LEU 24 LEU 25 ASP - 26 THR 27 GLY 28 ALA 29 ASP 30 ASP - 31 THR 32 VAL 33 LEU 34 GLU 35 GLU - 36 MET 37 SER 38 LEU 39 PRO 40 GLY - 41 ARG 42 TRP 43 LYS 44 PRO 45 LYS - 46 MET 47 ILE 48 GLY 49 GLY 50 ILE - 51 GLY 52 GLY 53 PHE 54 ILE 55 LYS - 56 VAL 57 ARG 58 GLN 59 TYR 60 ASP - 61 GLN 62 ILE 63 LEU 64 ILE 65 GLU - 66 ILE 67 CYS 68 GLY 69 HIS 70 LYS - 71 ALA 72 ILE 73 GLY 74 THR 75 VAL - 76 LEU 77 VAL 78 GLY 79 PRO 80 THR - 81 PRO 82 VAL 83 ASN 84 ILE 85 ILE - 86 GLY 87 ARG 88 ASN 89 LEU 90 LEU - 91 THR 92 GLN 93 ILE 94 GLY 95 CYS - 96 THR 97 LEU 98 ASN 99 PHE 100 GLY - 101 GLY 102 SER 103 SER 104 GLY 105 PRO - 106 GLN 107 VAL 108 THR 109 LEU 110 TRP - 111 GLN 112 ARG 113 PRO 114 LEU 115 VAL - 116 THR 117 ILE 118 LYS 119 ILE 120 GLY - 121 GLY 122 GLN 123 LEU 124 LYS 125 GLU - 126 ALA 127 LEU 128 LEU 129 ASP 130 THR - 131 GLY 132 ALA 133 ASP 134 ASP 135 THR - 136 VAL 137 LEU 138 GLU 139 GLU 140 MET - 141 SER 142 LEU 143 PRO 144 GLY 145 ARG - 146 TRP 147 LYS 148 PRO 149 LYS 150 MET - 151 ILE 152 GLY 153 GLY 154 ILE 155 GLY - 156 GLY 157 PHE 158 ILE 159 LYS 160 VAL - 161 ARG 162 GLN 163 TYR 164 ASP 165 GLN - 166 ILE 167 LEU 168 ILE 169 GLU 170 ILE - 171 CYS 172 GLY 173 HIS 174 LYS 175 ALA - 176 ILE 177 GLY 178 THR 179 VAL 180 LEU - 181 VAL 182 GLY 183 PRO 184 THR 185 PRO - 186 VAL 187 ASN 188 ILE 189 ILE 190 GLY - 191 ARG 192 ASN 193 LEU 194 LEU 195 THR - 196 GLN 197 ILE 198 GLY 199 MET 200 THR - 201 LEU 202 ASN 203 PHE - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2003-09-25 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1G6L "A Chain A, 1.9a Crystal Structure Of TetheredHiv-1 Protease" 100.00 203 99 99 10e-113 - PDB 1LV1 "A Chain A, Crystal Structure Analysis Of TheNon-Active Site Mutant Of Tethered Hiv-1 Protease To2.1a Resolution" 100.00 203 99 99 10e-113 - - stop_ - -save_ - - - ############# - # Ligands # - ############# - -save_ligand - _Saveframe_category ligand - - _Name_common Pepstatin-A - _Mol_paramagnetic no - _Mol_aromatic no - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $HIV-1_protease . 11676 Viruses . Lentivirus "Human Immunodeficiency virus type 1" - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $HIV-1_protease 'recombinant technology' . . . . . - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $HIV-1_protease . mM "[U-95% 13C; U-90% 15N]" - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_Felix - _Saveframe_category software - - _Name Felix - _Version 97.0 - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model Unity+ - _Field_strength 600 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Details -; -15N-HSQC -15N-TOCSY-HSQC -15N-NOESY-HSQC -HNCA -HN(CO)CA -HNCO -CBCANH -CBCA(CO)NH -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 5.2 0.2 n/a - temperature 305 0 K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - TSP H 1 'methyl protons' ppm 0.00 external_to_the_sample indirect cylindrical external_to_the_sample parallel_to_Bo 1 - DSS N 15 'methyl protons' ppm 0.00 external_to_the_sample indirect cylindrical external_to_the_sample parallel_to_Bo 0.10132905 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_assigned_chemical_shifts - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample - - stop_ - - _Sample_conditions_label $sample_conditions - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name 'HIV-1 protease' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 PRO CA C 63.09 0.10 1 - 2 1 PRO C C 173.58 0.10 1 - 3 2 GLN N N 121.24 0.20 1 - 4 2 GLN H H 8.59 0.02 1 - 5 2 GLN CA C 55.02 0.10 1 - 6 2 GLN CB C 31.84 0.10 1 - 7 2 GLN HA H 5.24 0.00 1 - 8 2 GLN HB2 H 1.91 0.00 1 - 9 2 GLN C C 175.01 0.10 1 - 10 3 VAL N N 127.92 0.20 1 - 11 3 VAL H H 9.54 0.02 1 - 12 3 VAL CA C 61.83 0.10 1 - 13 3 VAL HA H 4.47 0.00 1 - 14 3 VAL C C 176.29 0.10 1 - 15 4 THR N N 116.33 0.20 1 - 16 4 THR H H 8.32 0.02 1 - 17 4 THR CA C 61.06 0.10 1 - 18 4 THR HA H 4.57 0.00 1 - 19 5 LEU HB2 H 1.47 0.00 1 - 20 5 LEU CA C 53.83 0.20 1 - 21 5 LEU C C 176.29 0.10 1 - 22 6 TRP N N 121.07 0.20 1 - 23 6 TRP H H 7.41 0.02 1 - 24 6 TRP CA C 59.26 0.10 1 - 25 6 TRP HA H 4.28 0.00 1 - 26 6 TRP CB C 28.97 0.10 1 - 27 6 TRP HB2 H 3.56 0.00 1 - 28 6 TRP HB3 H 3.14 0.00 1 - 29 6 TRP C C 176.02 0.10 1 - 30 7 GLN N N 113.97 0.20 1 - 31 7 GLN H H 7.47 0.02 1 - 32 7 GLN CA C 52.95 0.10 1 - 33 7 GLN HA H 4.64 0.00 1 - 34 7 GLN CB C 31.47 0.10 1 - 35 7 GLN HB2 H 2.32 0.00 1 - 36 7 GLN HB3 H 1.88 0.00 1 - 37 7 GLN C C 175.91 0.10 1 - 38 8 ARG N N 120.69 0.20 1 - 39 8 ARG H H 8.71 0.02 1 - 40 8 ARG CA C 56.04 0.10 1 - 41 9 PRO CA C 61.70 0.10 1 - 42 9 PRO HA H 4.81 0.00 1 - 43 9 PRO CB C 56.54 0.10 1 - 44 9 PRO C C 173.55 0.10 1 - 45 10 LEU N N 127.57 0.20 1 - 46 10 LEU H H 7.66 0.02 1 - 47 10 LEU CA C 53.70 0.10 1 - 48 10 LEU HA H 5.08 0.00 1 - 49 10 LEU CB C 43.75 0.10 1 - 50 10 LEU HB3 H 1.55 0.00 1 - 51 10 LEU HB2 H 1.35 0.00 1 - 52 10 LEU C C 177.60 0.10 1 - 53 11 VAL N N 116.45 0.20 1 - 54 11 VAL H H 9.24 0.02 1 - 55 11 VAL CA C 58.82 0.10 1 - 56 11 VAL HA H 4.81 0.00 1 - 57 11 VAL CB C 36.04 0.10 1 - 58 11 VAL HB H 2.23 0.00 1 - 59 11 VAL C C 174.57 0.10 1 - 60 12 THR N N 116.87 0.20 1 - 61 12 THR H H 8.21 0.02 1 - 62 12 THR CA C 62.56 0.10 1 - 63 12 THR HA H 4.96 0.00 1 - 64 12 THR CB C 69.53 0.10 1 - 65 12 THR HB H 3.97 0.00 1 - 66 12 THR C C 174.30 0.10 1 - 67 13 ILE N N 121.17 0.20 1 - 68 13 ILE H H 9.25 0.02 1 - 69 13 ILE CA C 58.46 0.10 1 - 70 13 ILE HA H 5.20 0.00 1 - 71 13 ILE CB C 41.23 0.10 1 - 72 13 ILE HB H 1.69 0.00 1 - 73 13 ILE C C 173.58 0.10 1 - 74 14 LYS N N 120.64 0.20 1 - 75 14 LYS H H 8.57 0.02 1 - 76 14 LYS CA C 54.91 0.10 1 - 77 14 LYS HA H 5.41 0.00 1 - 78 14 LYS CB C 35.81 0.10 1 - 79 14 LYS HB2 H 1.49 0.00 1 - 80 14 LYS C C 175.94 0.10 1 - 81 15 ILE N N 125.03 0.20 1 - 82 15 ILE H H 8.83 0.02 1 - 83 15 ILE CA C 59.01 0.10 1 - 84 15 ILE HA H 4.62 0.00 1 - 85 15 ILE CB C 40.54 0.10 1 - 86 15 ILE HB H 1.66 0.00 1 - 87 15 ILE C C 175.32 0.10 1 - 88 16 GLY N N 119.21 0.20 1 - 89 16 GLY H H 9.59 0.02 1 - 90 16 GLY CA C 46.96 0.10 1 - 91 16 GLY HA2 H 3.82 0.00 1 - 92 16 GLY HA3 H 3.73 0.00 1 - 93 16 GLY C C 175.53 0.10 1 - 94 17 GLY N N 119.89 0.20 1 - 95 17 GLY H H 8.71 0.02 1 - 96 17 GLY CA C 45.13 0.10 1 - 97 17 GLY HA2 H 4.14 0.00 1 - 98 17 GLY HA3 H 3.65 0.00 1 - 99 17 GLY C C 173.72 0.10 1 - 100 18 GLN N N 119.89 0.20 1 - 101 18 GLN H H 7.98 0.02 1 - 102 18 GLN CA C 54.39 0.10 1 - 103 18 GLN HA H 4.61 0.00 1 - 104 18 GLN CB C 31.45 0.10 1 - 105 18 GLN HB2 H 2.05 0.00 1 - 106 18 GLN C C 174.31 0.10 1 - 107 19 LEU N N 123.51 0.20 1 - 108 19 LEU H H 8.37 0.02 1 - 109 19 LEU CA C 54.17 0.10 1 - 110 19 LEU HA H 5.32 0.00 1 - 111 19 LEU CB C 42.88 0.10 1 - 112 19 LEU HB2 H 1.66 0.00 1 - 113 19 LEU HB3 H 1.42 0.00 1 - 114 19 LEU C C 177.52 0.10 1 - 115 20 LYS N N 122.48 0.20 1 - 116 20 LYS H H 8.86 0.02 1 - 117 20 LYS CA C 53.87 0.10 1 - 118 20 LYS HA H 4.78 0.00 1 - 119 20 LYS CB C 37.13 0.10 1 - 120 20 LYS HB2 H 1.70 0.00 1 - 121 20 LYS HB3 H 1.31 0.00 1 - 122 20 LYS C C 174.28 0.10 1 - 123 21 GLU N N 121.03 0.20 1 - 124 21 GLU H H 8.55 0.02 1 - 125 21 GLU CA C 55.17 0.10 1 - 126 21 GLU HA H 5.18 0.00 1 - 127 21 GLU CB C 32.10 0.10 1 - 128 21 GLU HB2 H 1.88 0.00 1 - 129 21 GLU C C 176.35 0.10 1 - 130 22 ALA N N 126.00 0.20 1 - 131 22 ALA H H 9.34 0.02 1 - 132 22 ALA CA C 50.75 0.10 1 - 133 22 ALA HA H 4.73 0.00 1 - 134 22 ALA HB H 0.95 0.00 1 - 135 22 ALA CB C 24.65 0.10 1 - 136 22 ALA C C 173.63 0.10 1 - 137 23 LEU N N 122.07 0.20 1 - 138 23 LEU H H 8.85 0.02 1 - 139 23 LEU CA C 53.78 0.10 1 - 140 23 LEU HA H 4.55 0.00 1 - 141 23 LEU CB C 46.00 0.10 1 - 142 23 LEU HB2 H 1.80 0.00 1 - 143 23 LEU HB3 H 1.25 0.00 1 - 144 23 LEU C C 176.35 0.10 1 - 145 24 LEU N N 124.62 0.20 1 - 146 24 LEU H H 8.26 0.02 1 - 147 24 LEU CA C 54.66 0.10 1 - 148 24 LEU HA H 4.32 0.00 1 - 149 25 ASP CA C 52.93 0.10 1 - 150 25 ASP C C 175.94 0.10 1 - 151 26 THR N N 114.22 0.20 1 - 152 26 THR H H 8.42 0.02 1 - 153 26 THR CA C 65.01 0.10 1 - 154 26 THR HA H 4.02 0.00 1 - 155 26 THR C C 175.06 0.10 1 - 156 27 GLY N N 111.67 0.20 1 - 157 27 GLY H H 9.43 0.02 1 - 158 27 GLY CA C 45.38 0.10 1 - 159 27 GLY C C 172.35 0.10 1 - 160 28 ALA N N 123.75 0.20 1 - 161 28 ALA H H 7.29 0.02 1 - 162 28 ALA CA C 49.19 0.10 1 - 163 28 ALA HA H 5.48 0.00 1 - 164 28 ALA HB H 1.71 0.00 1 - 165 28 ALA CB C 21.73 0.10 1 - 166 29 ASP CA C 57.76 0.10 1 - 167 29 ASP CB C 42.45 0.10 1 - 168 29 ASP C C 175.15 0.10 1 - 169 30 ASP N N 113.49 0.20 1 - 170 30 ASP H H 6.69 0.02 1 - 171 30 ASP CA C 51.90 0.10 1 - 172 30 ASP HA H 5.02 0.00 1 - 173 30 ASP CB C 45.51 0.10 1 - 174 31 THR N N 117.55 0.20 1 - 175 31 THR H H 8.11 0.02 1 - 176 31 THR CA C 63.36 0.10 1 - 177 31 THR HA H 4.67 0.00 1 - 178 31 THR CB C 73.78 0.10 1 - 179 31 THR HB H 4.24 0.00 1 - 180 31 THR C C 174.02 0.10 1 - 181 32 VAL N N 127.94 0.20 1 - 182 32 VAL H H 8.50 0.02 1 - 183 32 VAL CA C 59.83 0.10 1 - 184 32 VAL HA H 5.17 0.00 1 - 185 32 VAL HB H 2.10 0.00 1 - 186 32 VAL C C 173.26 0.10 1 - 187 33 LEU N N 127.10 0.20 1 - 188 33 LEU H H 9.38 0.02 1 - 189 33 LEU CA C 52.01 0.10 1 - 190 33 LEU HA H 5.05 0.00 1 - 191 33 LEU CB C 44.91 0.10 1 - 192 33 LEU HB2 H 1.53 0.00 1 - 193 33 LEU C C 175.15 0.10 1 - 194 34 GLU N N 116.20 0.20 1 - 195 34 GLU H H 8.14 0.02 1 - 196 34 GLU HA H 4.53 0.00 1 - 197 34 GLU HB2 H 2.08 0.00 1 - 198 34 GLU CA C 55.27 0.10 1 - 199 34 GLU CB C 30.67 0.10 1 - 200 34 GLU C C 174.57 0.10 1 - 201 35 GLU N N 116.41 0.20 1 - 202 35 GLU H H 7.43 0.02 1 - 203 35 GLU HA H 3.67 0.00 1 - 204 35 GLU HB2 H 1.77 0.00 1 - 205 35 GLU CA C 58.45 0.10 1 - 206 35 GLU CB C 30.33 0.10 1 - 207 35 GLU C C 175.82 0.10 1 - 208 36 MET N N 120.59 0.20 1 - 209 36 MET H H 7.02 0.02 1 - 210 36 MET CA C 54.66 0.10 1 - 211 36 MET HA H 4.51 0.00 1 - 212 36 MET CB C 34.27 0.10 1 - 213 36 MET HB2 H 2.14 0.00 1 - 214 36 MET HB3 H 1.89 0.00 1 - 215 36 MET C C 173.55 0.10 1 - 216 37 SER N N 115.99 0.20 1 - 217 37 SER H H 8.44 0.02 1 - 218 37 SER CA C 57.48 0.10 1 - 219 37 SER HA H 4.55 0.00 1 - 220 37 SER CB C 63.15 0.10 1 - 221 37 SER HB2 H 3.74 0.00 1 - 222 37 SER HB3 H 3.79 0.00 1 - 223 37 SER C C 173.96 0.10 1 - 224 38 LEU N N 125.98 0.20 1 - 225 38 LEU H H 7.36 0.02 1 - 226 38 LEU CA C 51.77 0.10 1 - 227 38 LEU HA H 4.63 0.00 1 - 228 38 LEU CB C 43.31 0.10 1 - 229 38 LEU HB2 H 1.06 0.00 1 - 230 39 PRO CA C 62.70 0.10 1 - 231 39 PRO CB C 32.56 0.10 1 - 232 39 PRO HB2 H 2.29 0.00 1 - 233 39 PRO C C 177.07 0.10 1 - 234 40 GLY N N 106.20 0.20 1 - 235 40 GLY H H 8.29 0.02 1 - 236 40 GLY CA C 44.47 0.10 1 - 237 40 GLY HA2 H 4.57 0.00 1 - 238 40 GLY HA3 H 3.96 0.00 1 - 239 40 GLY C C 174.34 0.10 1 - 240 41 ARG N N 119.18 0.20 1 - 241 41 ARG H H 8.35 0.02 1 - 242 41 ARG CA C 56.12 0.10 1 - 243 41 ARG HA H 4.40 0.00 1 - 244 41 ARG CB C 31.23 0.10 1 - 245 41 ARG HB2 H 1.72 0.00 1 - 246 41 ARG C C 175.03 0.10 1 - 247 42 TRP N N 118.50 0.20 1 - 248 42 TRP H H 7.30 0.02 1 - 249 42 TRP CA C 53.69 0.10 1 - 250 42 TRP HA H 5.16 0.00 1 - 251 42 TRP CB C 31.23 0.10 1 - 252 42 TRP HB2 H 2.37 0.00 1 - 253 42 TRP C C 175.59 0.10 1 - 254 43 LYS N N 118.08 0.20 1 - 255 43 LYS H H 8.31 0.02 1 - 256 43 LYS CA C 52.95 0.10 1 - 257 43 LYS HA H 4.89 0.00 1 - 258 43 LYS CB C 34.80 0.10 1 - 259 43 LYS HB2 H 1.68 0.00 1 - 260 44 PRO CA C 63.03 0.10 1 - 261 44 PRO HA H 5.24 0.00 1 - 262 44 PRO HB2 H 2.18 0.00 1 - 263 44 PRO HB3 H 2.14 0.00 1 - 264 44 PRO C C 176.55 0.10 1 - 265 45 LYS N N 122.10 0.20 1 - 266 45 LYS H H 8.59 0.02 1 - 267 45 LYS CA C 55.28 0.10 1 - 268 45 LYS HA H 4.61 0.00 1 - 269 45 LYS CB C 36.99 0.10 1 - 270 45 LYS HB2 H 1.69 0.00 1 - 271 45 LYS C C 173.84 0.10 1 - 272 46 MET N N 121.88 0.20 1 - 273 46 MET H H 8.20 0.02 1 - 274 46 MET CA C 54.11 0.10 1 - 275 46 MET HA H 5.62 0.00 1 - 276 46 MET CB C 34.80 0.10 1 - 277 46 MET HB2 H 1.92 0.00 1 - 278 46 MET C C 175.91 0.10 1 - 279 47 ILE N N 118.12 0.20 1 - 280 47 ILE H H 8.76 0.02 1 - 281 47 ILE CA C 59.29 0.10 1 - 282 47 ILE HA H 4.92 0.00 1 - 283 47 ILE HB H 1.73 0.00 1 - 284 47 ILE C C 173.75 0.10 1 - 285 48 GLY N N 109.43 0.20 1 - 286 48 GLY H H 8.36 0.02 1 - 287 48 GLY CA C 44.75 0.10 1 - 288 48 GLY HA2 H 3.30 0.00 1 - 289 48 GLY HA3 H 3.10 0.00 1 - 290 50 ILE CA C 63.57 0.10 1 - 291 50 ILE C C 175.10 0.10 1 - 292 51 GLY N N 108.76 0.20 1 - 293 51 GLY H H 8.37 0.02 1 - 294 51 GLY CA C 44.28 0.10 1 - 295 51 GLY HA2 H 3.89 0.00 1 - 296 51 GLY C C 173.17 0.10 1 - 297 52 GLY N N 106.03 0.20 1 - 298 52 GLY H H 7.01 0.02 1 - 299 52 GLY CA C 44.31 0.10 1 - 300 52 GLY HA2 H 3.56 0.00 1 - 301 52 GLY C C 171.33 0.00 1 - 302 53 PHE N N 119.22 0.20 1 - 303 53 PHE H H 8.44 0.02 1 - 304 53 PHE CA C 56.64 0.10 1 - 305 53 PHE HA H 5.44 0.00 1 - 306 53 PHE CB C 42.24 0.10 1 - 307 53 PHE HB2 H 2.87 0.00 1 - 308 53 PHE C C 176.84 0.10 1 - 309 54 ILE N N 113.10 0.20 1 - 310 54 ILE H H 8.97 0.02 1 - 311 54 ILE CA C 59.66 0.10 1 - 312 54 ILE HA H 4.80 0.00 1 - 313 54 ILE CB C 42.58 0.10 1 - 314 54 ILE HB H 1.77 0.00 1 - 315 54 ILE C C 173.87 0.10 1 - 316 55 LYS N N 123.22 0.20 1 - 317 55 LYS H H 8.33 0.02 1 - 318 55 LYS CA C 55.96 0.10 1 - 319 55 LYS HA H 4.98 0.00 1 - 320 55 LYS CB C 33.25 0.10 1 - 321 55 LYS HB2 H 1.92 0.00 1 - 322 55 LYS HB3 H 1.71 0.00 1 - 323 55 LYS C C 176.67 0.10 1 - 324 56 VAL N N 115.91 0.20 1 - 325 56 VAL H H 8.96 0.02 1 - 326 56 VAL CA C 58.17 0.10 1 - 327 56 VAL HA H 5.06 0.00 1 - 328 56 VAL CB C 35.35 0.10 1 - 329 56 VAL HB H 2.03 0.00 1 - 330 56 VAL C C 174.92 0.10 1 - 331 57 ARG N N 119.08 0.20 1 - 332 57 ARG H H 8.93 0.02 1 - 333 57 ARG CA C 55.48 0.10 1 - 334 57 ARG HA H 4.66 0.00 1 - 335 57 ARG CB C 32.41 0.10 1 - 336 57 ARG C C 175.15 0.10 1 - 337 58 GLN N N 123.72 0.20 1 - 338 58 GLN H H 9.71 0.02 1 - 339 58 GLN CA C 55.78 0.10 1 - 340 58 GLN HA H 4.89 0.00 1 - 341 58 GLN CB C 30.37 0.10 1 - 342 58 GLN HB2 H 2.19 0.00 1 - 343 58 GLN HB3 H 1.72 0.00 1 - 344 58 GLN C C 174.92 0.10 1 - 345 59 TYR N N 129.55 0.20 1 - 346 59 TYR H H 9.25 0.02 1 - 347 59 TYR HA H 4.82 0.00 1 - 348 59 TYR HB2 H 2.96 0.00 1 - 349 59 TYR CA C 57.41 0.10 1 - 350 59 TYR CB C 41.06 0.10 1 - 351 59 TYR C C 174.40 0.10 1 - 352 60 ASP N N 121.17 0.20 1 - 353 60 ASP H H 8.80 0.02 1 - 354 60 ASP CA C 53.82 0.10 1 - 355 60 ASP HA H 5.06 0.00 1 - 356 60 ASP CB C 43.67 0.10 1 - 357 60 ASP HB2 H 2.78 0.00 1 - 358 60 ASP HB3 H 2.57 0.00 1 - 359 60 ASP C C 175.18 0.10 1 - 360 61 GLN N N 114.67 0.20 1 - 361 61 GLN H H 8.80 0.02 1 - 362 61 GLN CA C 56.55 0.10 1 - 363 61 GLN CB C 26.80 0.10 1 - 364 61 GLN HA H 3.42 0.00 1 - 365 61 GLN HB2 H 2.17 0.00 1 - 366 61 GLN C C 174.16 0.10 1 - 367 62 ILE N N 122.14 0.20 1 - 368 62 ILE H H 8.70 0.02 1 - 369 62 ILE CA C 57.44 0.10 1 - 370 62 ILE HA H 4.28 0.00 1 - 371 62 ILE CB C 36.85 0.10 1 - 372 62 ILE HB H 2.21 0.00 1 - 373 62 ILE C C 174.86 0.10 1 - 374 63 LEU N N 127.82 0.20 1 - 375 63 LEU H H 7.98 0.02 1 - 376 63 LEU CA C 59.56 0.10 1 - 377 63 LEU HA H 4.95 0.00 1 - 378 63 LEU CB C 42.70 0.10 1 - 379 63 LEU HB2 H 1.72 0.00 1 - 380 63 LEU C C 175.74 0.10 1 - 381 64 ILE N N 127.15 0.20 1 - 382 64 ILE H H 9.20 0.02 1 - 383 64 ILE CA C 59.56 0.10 1 - 384 64 ILE HA H 4.73 0.00 1 - 385 64 ILE CB C 42.16 0.10 1 - 386 64 ILE HB H 1.51 0.00 1 - 387 64 ILE C C 173.72 0.10 1 - 388 65 GLU N N 125.10 0.20 1 - 389 65 GLU H H 8.38 0.02 1 - 390 65 GLU HA H 5.17 0.00 1 - 391 65 GLU HB2 H 1.89 0.00 1 - 392 65 GLU CA C 54.67 0.10 1 - 393 65 GLU CB C 32.09 0.10 1 - 394 65 GLU C C 176.32 0.10 1 - 395 66 ILE N N 125.19 0.20 1 - 396 66 ILE H H 9.08 0.02 1 - 397 66 ILE CA C 60.65 0.10 1 - 398 66 ILE HA H 4.36 0.00 1 - 399 66 ILE C C 175.10 0.10 1 - 400 67 CYS N N 126.08 0.20 1 - 401 67 CYS H H 9.18 0.02 1 - 402 67 CYS CA C 59.45 0.10 1 - 403 67 CYS HA H 4.06 0.00 1 - 404 67 CYS CB C 27.04 0.10 1 - 405 67 CYS C C 175.59 0.10 1 - 406 68 GLY N N 104.65 0.20 1 - 407 68 GLY H H 8.76 0.02 1 - 408 68 GLY CA C 45.55 0.10 1 - 409 68 GLY HA2 H 3.66 0.00 1 - 410 68 GLY C C 174.10 0.10 1 - 411 69 HIS N N 119.23 0.20 1 - 412 69 HIS H H 8.21 0.02 1 - 413 69 HIS CA C 54.44 0.10 1 - 414 69 HIS HA H 4.72 0.00 1 - 415 69 HIS CB C 29.95 0.10 1 - 416 69 HIS HB2 H 3.30 0.00 1 - 417 69 HIS C C 174.34 0.10 1 - 418 70 LYS N N 125.02 0.20 1 - 419 70 LYS H H 8.85 0.02 1 - 420 70 LYS CA C 57.34 0.10 1 - 421 70 LYS CB C 33.50 0.10 1 - 422 70 LYS HB2 H 1.84 0.00 1 - 423 70 LYS HB3 H 1.64 0.00 1 - 424 70 LYS C C 174.95 0.10 1 - 425 71 ALA N N 127.52 0.20 1 - 426 71 ALA H H 8.88 0.02 1 - 427 71 ALA CA C 50.78 0.10 1 - 428 71 ALA HA H 4.63 0.00 1 - 429 71 ALA HB H 1.19 0.00 1 - 430 71 ALA CB C 22.49 0.10 1 - 431 71 ALA C C 174.33 0.10 1 - 432 72 ILE N N 119.79 0.20 1 - 433 72 ILE H H 8.37 0.02 1 - 434 72 ILE CA C 58.96 0.10 1 - 435 72 ILE HA H 5.23 0.00 1 - 436 72 ILE CB C 40.50 0.10 1 - 437 72 ILE HB H 1.62 0.00 1 - 438 72 ILE C C 176.96 0.10 1 - 439 73 GLY N N 113.66 0.20 1 - 440 73 GLY H H 8.87 0.02 1 - 441 73 GLY CA C 45.95 0.10 1 - 442 73 GLY HA2 H 4.36 0.00 1 - 443 73 GLY HA3 H 3.84 0.00 1 - 444 73 GLY C C 171.18 0.10 1 - 445 74 THR N N 118.58 0.20 1 - 446 74 THR H H 8.52 0.02 1 - 447 74 THR CA C 63.21 0.10 1 - 448 74 THR HA H 5.10 0.00 1 - 449 74 THR HB H 3.84 0.00 1 - 450 74 THR C C 175.03 0.10 1 - 451 75 VAL N N 122.82 0.20 1 - 452 75 VAL H H 8.98 0.02 1 - 453 75 VAL CA C 60.87 0.10 1 - 454 75 VAL HA H 4.35 0.00 1 - 455 75 VAL HB H 1.29 0.00 1 - 456 75 VAL C C 172.76 0.10 1 - 457 76 LEU N N 123.93 0.20 1 - 458 76 LEU H H 8.37 0.02 1 - 459 76 LEU CA C 52.27 0.10 1 - 460 76 LEU HA H 5.31 0.00 1 - 461 76 LEU CB C 41.57 0.10 1 - 462 76 LEU HB2 H 2.02 0.00 1 - 463 76 LEU HB3 H 1.64 0.00 1 - 464 76 LEU C C 176.23 0.10 1 - 465 77 VAL N N 120.69 0.20 1 - 466 77 VAL H H 9.15 0.02 1 - 467 77 VAL CA C 59.92 0.10 1 - 468 77 VAL HA H 5.41 0.00 1 - 469 77 VAL HB H 1.98 0.00 1 - 470 77 VAL C C 177.22 0.10 1 - 471 78 GLY N N 114.59 0.20 1 - 472 78 GLY H H 9.13 0.02 1 - 473 78 GLY CA C 45.89 0.10 1 - 474 78 GLY HA2 H 4.25 0.00 1 - 475 79 PRO CA C 63.53 0.10 1 - 476 79 PRO CB C 28.56 0.10 1 - 477 79 PRO HB2 H 2.34 0.00 1 - 478 79 PRO HB3 H 1.97 0.00 1 - 479 79 PRO C C 175.97 0.10 1 - 480 80 THR N N 120.29 0.20 1 - 481 80 THR H H 8.27 0.02 1 - 482 80 THR CA C 56.98 0.10 1 - 483 81 PRO CA C 63.80 0.10 1 - 484 81 PRO HA H 4.61 0.00 1 - 485 81 PRO C C 175.68 0.10 1 - 486 82 VAL N N 114.53 0.20 1 - 487 82 VAL H H 7.26 0.02 1 - 488 82 VAL CA C 59.33 0.10 1 - 489 82 VAL HA H 4.39 0.00 1 - 490 82 VAL CB C 35.54 0.10 1 - 491 82 VAL HB H 1.93 0.00 1 - 492 82 VAL C C 173.34 0.10 1 - 493 83 ASN N N 124.38 0.20 1 - 494 83 ASN H H 8.52 0.02 1 - 495 83 ASN CA C 54.15 0.10 1 - 496 83 ASN HA H 5.06 0.00 1 - 497 83 ASN CB C 38.50 0.10 1 - 498 83 ASN HB2 H 3.42 0.00 1 - 499 83 ASN HB3 H 2.32 0.00 1 - 500 84 ILE N N 126.86 0.20 1 - 501 84 ILE H H 9.64 0.02 1 - 502 84 ILE CA C 60.73 0.10 1 - 503 84 ILE HA H 4.58 0.00 1 - 504 84 ILE CB C 38.90 0.10 1 - 505 84 ILE HB H 1.85 0.00 1 - 506 84 ILE C C 174.57 0.10 1 - 507 85 ILE N N 125.98 0.20 1 - 508 85 ILE H H 9.07 0.02 1 - 509 85 ILE CA C 58.33 0.10 1 - 510 85 ILE HA H 4.28 0.00 1 - 511 85 ILE HB H 2.05 0.00 1 - 512 85 ILE C C 174.83 0.10 1 - 513 86 GLY N N 111.23 0.20 1 - 514 86 GLY H H 7.79 0.02 1 - 515 86 GLY CA C 44.45 0.10 1 - 516 86 GLY HA2 H 5.09 0.00 1 - 517 86 GLY HA3 H 4.14 0.00 1 - 518 86 GLY C C 177.19 0.10 1 - 519 87 ARG N N 115.89 0.20 1 - 520 87 ARG H H 8.95 0.02 1 - 521 87 ARG CA C 61.21 0.10 1 - 522 87 ARG HA H 3.67 0.00 1 - 523 87 ARG C C 176.61 0.10 1 - 524 88 ASN N N 115.42 0.20 1 - 525 88 ASN H H 7.89 0.02 1 - 526 88 ASN CA C 56.92 0.10 1 - 527 88 ASN HA H 4.42 0.00 1 - 528 88 ASN CB C 36.71 0.10 1 - 529 88 ASN HB2 H 3.03 0.00 1 - 530 88 ASN C C 175.36 0.10 1 - 531 89 LEU N N 117.18 0.20 1 - 532 89 LEU H H 7.01 0.02 1 - 533 89 LEU CA C 55.42 0.10 1 - 534 89 LEU HA H 4.49 0.00 1 - 535 89 LEU CB C 42.48 0.10 1 - 536 89 LEU C C 178.74 0.10 1 - 537 90 LEU N N 119.20 0.20 1 - 538 90 LEU H H 8.00 0.02 1 - 539 90 LEU CA C 58.00 0.10 1 - 540 90 LEU HA H 3.82 0.00 1 - 541 90 LEU C C 179.24 0.10 1 - 542 91 THR N N 105.83 0.20 1 - 543 91 THR H H 7.77 0.02 1 - 544 91 THR CA C 63.74 0.10 1 - 545 91 THR HA H 3.65 0.00 1 - 546 91 THR CB C 67.95 0.10 1 - 547 91 THR C C 178.16 0.10 1 - 548 92 GLN N N 120.63 0.20 1 - 549 92 GLN H H 6.69 0.02 1 - 550 92 GLN CA C 57.88 0.10 1 - 551 92 GLN HA H 4.18 0.00 1 - 552 92 GLN CB C 29.27 0.10 1 - 553 92 GLN HB2 H 2.44 0.00 1 - 554 92 GLN HB3 H 2.16 0.00 1 - 555 92 GLN C C 177.46 0.10 1 - 556 93 ILE N N 108.84 0.20 1 - 557 93 ILE H H 7.06 0.02 1 - 558 93 ILE CA C 60.52 0.10 1 - 559 93 ILE HA H 4.54 0.00 1 - 560 93 ILE CB C 37.35 0.10 1 - 561 93 ILE C C 174.92 0.10 1 - 562 94 GLY N N 107.67 0.20 1 - 563 94 GLY H H 7.29 0.02 1 - 564 94 GLY CA C 45.96 0.10 1 - 565 94 GLY HA2 H 4.09 0.00 1 - 566 94 GLY HA3 H 3.82 0.00 1 - 567 94 GLY C C 174.28 0.10 1 - 568 95 CYS N N 118.50 0.20 1 - 569 95 CYS H H 7.29 0.02 1 - 570 95 CYS CA C 55.47 0.10 1 - 571 95 CYS HA H 5.17 0.00 1 - 572 95 CYS HB2 H 2.87 0.00 1 - 573 95 CYS C C 175.01 0.10 1 - 574 96 THR N N 114.59 0.20 1 - 575 96 THR H H 9.14 0.02 1 - 576 96 THR CA C 59.77 0.10 1 - 577 96 THR HA H 4.76 0.00 1 - 578 96 THR HB H 3.70 0.00 1 - 579 96 THR C C 173.75 0.10 1 - 580 97 LEU N N 119.59 0.20 1 - 581 97 LEU H H 8.30 0.02 1 - 582 97 LEU CA C 53.66 0.10 1 - 583 97 LEU HA H 5.42 0.00 1 - 584 97 LEU C C 176.75 0.10 1 - 585 98 ASN N N 120.89 0.20 1 - 586 98 ASN H H 8.94 0.02 1 - 587 98 ASN CA C 53.12 0.10 1 - 588 98 ASN HA H 5.63 0.00 1 - 589 98 ASN CB C 42.69 0.10 1 - 590 98 ASN HB2 H 2.42 0.00 1 - 591 98 ASN C C 172.73 0.10 1 - 592 99 PHE N N 123.97 0.20 1 - 593 99 PHE H H 8.30 0.02 1 - 594 99 PHE CA C 58.30 0.10 1 - 595 99 PHE HA H 4.65 0.00 1 - 596 99 PHE CB C 38.70 0.10 1 - 597 100 GLY CA C 45.85 0.10 1 - 598 100 GLY HA2 H 4.23 0.00 1 - 599 100 GLY HA3 H 3.91 0.00 1 - 600 100 GLY C C 174.92 0.10 1 - 601 101 GLY N N 108.19 0.20 1 - 602 101 GLY H H 8.35 0.02 1 - 603 101 GLY CA C 44.80 0.10 1 - 604 101 GLY HA2 H 4.27 0.00 1 - 605 101 GLY HA3 H 3.95 0.00 1 - 606 101 GLY C C 175.36 0.10 1 - 607 102 SER N N 116.24 0.20 1 - 608 102 SER H H 8.51 0.02 1 - 609 102 SER CA C 60.44 0.10 1 - 610 102 SER HA H 4.20 0.00 1 - 611 102 SER CB C 63.56 0.10 1 - 612 102 SER C C 175.47 0.10 1 - 613 103 SER N N 115.59 0.20 1 - 614 103 SER H H 8.26 0.02 1 - 615 103 SER CA C 56.90 0.10 1 - 616 103 SER HA H 4.15 0.00 1 - 617 103 SER CB C 64.06 0.10 1 - 618 103 SER HB2 H 3.55 0.00 1 - 619 103 SER C C 171.94 0.10 1 - 620 105 PRO CA C 62.16 0.10 1 - 621 105 PRO HA H 4.19 0.00 1 - 622 105 PRO CB C 33.02 0.10 1 - 623 105 PRO HB2 H 2.33 0.00 1 - 624 105 PRO HB3 H 1.98 0.00 1 - 625 105 PRO C C 170.98 0.10 1 - 626 106 GLN N N 119.70 0.20 1 - 627 106 GLN H H 8.45 0.02 1 - 628 106 GLN CA C 54.98 0.10 1 - 629 106 GLN HA H 5.21 0.00 1 - 630 106 GLN CB C 31.57 0.10 1 - 631 106 GLN C C 176.23 0.10 1 - 632 107 VAL N N 123.84 0.20 1 - 633 107 VAL H H 8.94 0.02 1 - 634 107 VAL CA C 60.14 0.10 1 - 635 107 VAL HA H 4.69 0.00 1 - 636 107 VAL C C 176.32 0.10 1 - 637 108 THR N N 116.38 0.20 1 - 638 108 THR H H 8.40 0.02 1 - 639 108 THR CA C 60.97 0.10 1 - 640 108 THR HA H 4.57 0.00 1 - 641 109 LEU HB2 H 1.47 0.00 1 - 642 109 LEU CA C 53.83 0.20 1 - 643 109 LEU C C 176.29 0.10 1 - 644 110 TRP N N 121.07 0.20 1 - 645 110 TRP H H 7.41 0.02 1 - 646 110 TRP CA C 59.26 0.10 1 - 647 110 TRP HA H 4.28 0.00 1 - 648 110 TRP CB C 28.97 0.10 1 - 649 110 TRP HB2 H 3.56 0.00 1 - 650 110 TRP HB3 H 3.14 0.00 1 - 651 110 TRP C C 176.02 0.10 1 - 652 111 GLN N N 113.97 0.20 1 - 653 111 GLN H H 7.47 0.02 1 - 654 111 GLN CA C 52.95 0.10 1 - 655 111 GLN HA H 4.64 0.00 1 - 656 111 GLN CB C 31.47 0.10 1 - 657 111 GLN HB2 H 2.32 0.00 1 - 658 111 GLN HB3 H 1.88 0.00 1 - 659 111 GLN C C 175.91 0.10 1 - 660 112 ARG N N 120.69 0.20 1 - 661 112 ARG H H 8.71 0.02 1 - 662 112 ARG CA C 56.04 0.10 1 - 663 113 PRO CA C 61.70 0.10 1 - 664 113 PRO HA H 4.81 0.00 1 - 665 113 PRO CB C 56.54 0.10 1 - 666 113 PRO C C 173.55 0.10 1 - 667 114 LEU N N 127.57 0.20 1 - 668 114 LEU H H 7.72 0.02 1 - 669 114 LEU CA C 53.70 0.10 1 - 670 114 LEU HA H 5.08 0.00 1 - 671 114 LEU CB C 43.75 0.10 1 - 672 114 LEU HB3 H 1.55 0.00 1 - 673 114 LEU HB2 H 1.35 0.00 1 - 674 114 LEU C C 177.60 0.10 1 - 675 115 VAL N N 116.45 0.20 1 - 676 115 VAL H H 9.18 0.02 1 - 677 115 VAL CA C 58.82 0.10 1 - 678 115 VAL HA H 4.81 0.00 1 - 679 115 VAL CB C 36.04 0.10 1 - 680 115 VAL HB H 2.23 0.00 1 - 681 115 VAL C C 174.57 0.10 1 - 682 116 THR N N 116.87 0.20 1 - 683 116 THR H H 8.21 0.02 1 - 684 116 THR CA C 62.56 0.10 1 - 685 116 THR HA H 4.96 0.00 1 - 686 116 THR CB C 69.53 0.10 1 - 687 116 THR HB H 3.97 0.00 1 - 688 116 THR C C 174.30 0.10 1 - 689 117 ILE N N 121.17 0.20 1 - 690 117 ILE H H 9.25 0.02 1 - 691 117 ILE CA C 58.46 0.10 1 - 692 117 ILE HA H 5.20 0.00 1 - 693 117 ILE CB C 41.23 0.10 1 - 694 117 ILE HB H 1.69 0.00 1 - 695 117 ILE C C 173.58 0.10 1 - 696 118 LYS N N 120.64 0.20 1 - 697 118 LYS H H 8.57 0.02 1 - 698 118 LYS CA C 54.91 0.10 1 - 699 118 LYS HA H 5.41 0.00 1 - 700 118 LYS CB C 35.81 0.10 1 - 701 118 LYS HB2 H 1.49 0.00 1 - 702 118 LYS C C 175.94 0.10 1 - 703 119 ILE N N 125.03 0.20 1 - 704 119 ILE H H 8.83 0.02 1 - 705 119 ILE CA C 59.01 0.10 1 - 706 119 ILE HA H 4.62 0.00 1 - 707 119 ILE CB C 40.54 0.10 1 - 708 119 ILE HB H 1.66 0.00 1 - 709 119 ILE C C 175.32 0.10 1 - 710 120 GLY N N 119.21 0.20 1 - 711 120 GLY H H 9.59 0.02 1 - 712 120 GLY CA C 46.96 0.10 1 - 713 120 GLY HA2 H 3.82 0.00 1 - 714 120 GLY HA3 H 3.73 0.00 1 - 715 120 GLY C C 175.53 0.10 1 - 716 121 GLY N N 119.89 0.20 1 - 717 121 GLY H H 8.71 0.02 1 - 718 121 GLY CA C 45.13 0.10 1 - 719 121 GLY HA2 H 4.14 0.00 1 - 720 121 GLY HA3 H 3.65 0.00 1 - 721 121 GLY C C 173.72 0.10 1 - 722 122 GLN N N 119.89 0.20 1 - 723 122 GLN H H 7.98 0.02 1 - 724 122 GLN CA C 54.39 0.10 1 - 725 122 GLN HA H 4.61 0.00 1 - 726 122 GLN CB C 31.45 0.10 1 - 727 122 GLN HB2 H 2.05 0.00 1 - 728 122 GLN C C 174.31 0.10 1 - 729 123 LEU N N 123.51 0.20 1 - 730 123 LEU H H 8.37 0.02 1 - 731 123 LEU CA C 54.17 0.10 1 - 732 123 LEU HA H 5.32 0.00 1 - 733 123 LEU CB C 42.88 0.10 1 - 734 123 LEU HB2 H 1.66 0.00 1 - 735 123 LEU HB3 H 1.42 0.00 1 - 736 123 LEU C C 177.52 0.10 1 - 737 124 LYS N N 122.48 0.20 1 - 738 124 LYS H H 8.86 0.02 1 - 739 124 LYS CA C 53.87 0.10 1 - 740 124 LYS HA H 4.78 0.00 1 - 741 124 LYS CB C 37.13 0.10 1 - 742 124 LYS HB2 H 1.70 0.00 1 - 743 124 LYS HB3 H 1.31 0.00 1 - 744 124 LYS C C 174.28 0.10 1 - 745 125 GLU N N 121.03 0.20 1 - 746 125 GLU H H 8.55 0.02 1 - 747 125 GLU CA C 55.17 0.10 1 - 748 125 GLU HA H 5.18 0.00 1 - 749 125 GLU CB C 32.10 0.10 1 - 750 125 GLU HB2 H 1.88 0.00 1 - 751 125 GLU C C 176.35 0.10 1 - 752 126 ALA N N 124.84 0.20 1 - 753 126 ALA H H 9.32 0.02 1 - 754 126 ALA CA C 50.75 0.10 1 - 755 126 ALA HA H 4.73 0.00 1 - 756 126 ALA HB H 0.95 0.00 1 - 757 126 ALA CB C 24.65 0.10 1 - 758 126 ALA C C 173.63 0.10 1 - 759 127 LEU N N 122.07 0.20 1 - 760 127 LEU H H 8.85 0.02 1 - 761 127 LEU CA C 53.78 0.10 1 - 762 127 LEU HA H 4.55 0.00 1 - 763 127 LEU CB C 46.00 0.10 1 - 764 127 LEU HB2 H 1.80 0.00 1 - 765 127 LEU HB3 H 1.25 0.00 1 - 766 127 LEU C C 176.96 0.10 1 - 767 128 LEU N N 124.72 0.20 1 - 768 128 LEU H H 8.42 0.02 1 - 769 128 LEU CA C 54.68 0.10 1 - 770 128 LEU HA H 4.22 0.00 1 - 771 128 LEU HB2 H 1.93 0.00 1 - 772 130 THR CB C 63.66 0.10 1 - 773 130 THR C C 175.09 0.10 1 - 774 131 GLY N N 111.23 0.20 1 - 775 131 GLY H H 7.79 0.02 1 - 776 131 GLY CA C 44.81 0.10 1 - 777 131 GLY HA2 H 4.28 0.00 1 - 778 131 GLY C C 171.55 0.10 1 - 779 132 ALA N N 123.75 0.20 1 - 780 132 ALA H H 7.41 0.02 1 - 781 132 ALA CA C 49.27 0.10 1 - 782 132 ALA HA H 5.60 0.00 1 - 783 132 ALA HB H 1.55 0.00 1 - 784 133 ASP CA C 57.26 0.10 1 - 785 133 ASP C C 175.36 0.10 1 - 786 134 ASP N N 112.01 0.20 1 - 787 134 ASP H H 6.77 0.02 1 - 788 134 ASP CA C 51.47 0.10 1 - 789 135 THR CA C 63.10 0.10 1 - 790 135 THR C C 173.92 0.10 1 - 791 136 VAL N N 127.22 0.20 1 - 792 136 VAL H H 8.87 0.02 1 - 793 136 VAL CA C 59.14 0.10 1 - 794 136 VAL HA H 5.20 0.00 1 - 795 136 VAL HB H 1.48 0.00 1 - 796 136 VAL C C 172.24 0.10 1 - 797 137 LEU N N 127.10 0.20 1 - 798 137 LEU H H 9.36 0.02 1 - 799 137 LEU CA C 52.01 0.10 1 - 800 137 LEU HA H 5.05 0.00 1 - 801 137 LEU CB C 44.91 0.10 1 - 802 137 LEU HB2 H 1.53 0.00 1 - 803 137 LEU C C 175.15 0.10 1 - 804 138 GLU N N 116.20 0.20 1 - 805 138 GLU H H 8.14 0.02 1 - 806 138 GLU HA H 4.53 0.00 1 - 807 138 GLU HB2 H 2.08 0.00 1 - 808 138 GLU CA C 55.27 0.10 1 - 809 138 GLU CB C 30.67 0.10 1 - 810 138 GLU C C 174.75 0.10 1 - 811 139 GLU N N 116.17 0.20 1 - 812 139 GLU H H 7.64 0.02 1 - 813 139 GLU HA H 3.67 0.00 1 - 814 139 GLU HB2 H 1.77 0.00 1 - 815 139 GLU CA C 58.26 0.10 1 - 816 139 GLU C C 175.65 0.10 1 - 817 140 MET N N 120.34 0.20 1 - 818 140 MET H H 7.07 0.02 1 - 819 140 MET CA C 54.66 0.10 1 - 820 140 MET HA H 4.51 0.00 1 - 821 140 MET CB C 34.27 0.10 1 - 822 140 MET HB2 H 2.14 0.00 1 - 823 140 MET HB3 H 1.89 0.00 1 - 824 140 MET C C 173.55 0.10 1 - 825 141 SER N N 115.99 0.20 1 - 826 141 SER H H 8.44 0.02 1 - 827 141 SER CA C 57.48 0.10 1 - 828 141 SER HA H 4.55 0.00 1 - 829 141 SER CB C 63.15 0.10 1 - 830 141 SER HB2 H 3.74 0.00 1 - 831 141 SER HB3 H 3.79 0.00 1 - 832 141 SER C C 173.96 0.10 1 - 833 142 LEU N N 125.98 0.20 1 - 834 142 LEU H H 7.36 0.02 1 - 835 142 LEU CA C 51.77 0.10 1 - 836 142 LEU HA H 4.63 0.00 1 - 837 142 LEU CB C 43.31 0.10 1 - 838 142 LEU HB2 H 1.06 0.00 1 - 839 143 PRO CA C 62.70 0.10 1 - 840 143 PRO CB C 32.56 0.10 1 - 841 143 PRO HB2 H 2.29 0.00 1 - 842 143 PRO C C 177.07 0.10 1 - 843 144 GLY N N 106.20 0.20 1 - 844 144 GLY H H 8.29 0.02 1 - 845 144 GLY CA C 44.47 0.10 1 - 846 144 GLY HA2 H 4.57 0.00 1 - 847 144 GLY HA3 H 3.96 0.00 1 - 848 144 GLY C C 174.34 0.10 1 - 849 145 ARG N N 119.18 0.20 1 - 850 145 ARG H H 8.35 0.02 1 - 851 145 ARG CA C 56.12 0.10 1 - 852 145 ARG HA H 4.40 0.00 1 - 853 145 ARG CB C 31.23 0.10 1 - 854 145 ARG HB2 H 1.72 0.00 1 - 855 145 ARG C C 175.03 0.10 1 - 856 146 TRP N N 118.50 0.20 1 - 857 146 TRP H H 7.30 0.02 1 - 858 146 TRP CA C 53.69 0.10 1 - 859 146 TRP HA H 5.16 0.00 1 - 860 146 TRP CB C 31.23 0.10 1 - 861 146 TRP HB2 H 2.37 0.00 1 - 862 146 TRP C C 175.53 0.10 1 - 863 147 LYS N N 118.18 0.20 1 - 864 147 LYS H H 8.37 0.02 1 - 865 147 LYS CA C 53.03 0.10 1 - 866 147 LYS HA H 4.87 0.00 1 - 867 147 LYS CB C 34.80 0.10 1 - 868 147 LYS HB2 H 1.71 0.00 1 - 869 148 PRO CA C 63.03 0.10 1 - 870 148 PRO HA H 5.24 0.00 1 - 871 148 PRO HB2 H 2.18 0.00 1 - 872 148 PRO HB3 H 2.14 0.00 1 - 873 148 PRO C C 176.49 0.10 1 - 874 149 LYS N N 122.18 0.20 1 - 875 149 LYS H H 8.51 0.02 1 - 876 149 LYS CA C 55.74 0.10 1 - 877 149 LYS HA H 4.57 0.00 1 - 878 149 LYS CB C 36.83 0.10 1 - 879 149 LYS HB2 H 1.79 0.00 1 - 880 149 LYS C C 173.84 0.10 1 - 881 150 MET N N 121.88 0.20 1 - 882 150 MET H H 8.20 0.02 1 - 883 150 MET CA C 54.11 0.10 1 - 884 150 MET HA H 5.62 0.00 1 - 885 150 MET CB C 34.80 0.10 1 - 886 150 MET HB2 H 1.92 0.00 1 - 887 150 MET C C 175.91 0.10 1 - 888 151 ILE N N 118.12 0.20 1 - 889 151 ILE H H 8.76 0.02 1 - 890 151 ILE CA C 59.29 0.10 1 - 891 151 ILE HA H 4.92 0.00 1 - 892 151 ILE HB H 1.73 0.00 1 - 893 151 ILE C C 173.75 0.10 1 - 894 152 GLY N N 109.43 0.20 1 - 895 152 GLY H H 8.36 0.02 1 - 896 152 GLY CA C 44.75 0.10 1 - 897 152 GLY HA2 H 3.30 0.00 1 - 898 152 GLY HA3 H 3.10 0.00 1 - 899 154 ILE CA C 65.64 0.10 1 - 900 154 ILE C C 174.62 0.10 1 - 901 155 GLY N N 109.35 0.20 1 - 902 155 GLY H H 7.93 0.02 1 - 903 155 GLY CA C 44.86 0.10 1 - 904 155 GLY C C 173.08 0.10 1 - 905 156 GLY N N 105.80 0.20 1 - 906 156 GLY H H 7.09 0.02 1 - 907 156 GLY CA C 44.34 0.10 1 - 908 156 GLY HA2 H 4.55 0.00 1 - 909 156 GLY C C 171.33 0.00 1 - 910 157 PHE N N 119.22 0.20 1 - 911 157 PHE H H 8.44 0.02 1 - 912 157 PHE CA C 56.64 0.10 1 - 913 157 PHE HA H 5.44 0.00 1 - 914 157 PHE CB C 42.24 0.10 1 - 915 157 PHE HB2 H 2.87 0.00 1 - 916 157 PHE C C 176.84 0.10 1 - 917 158 ILE N N 113.10 0.20 1 - 918 158 ILE H H 8.92 0.02 1 - 919 158 ILE CA C 59.66 0.10 1 - 920 158 ILE HA H 4.80 0.00 1 - 921 159 LYS N N 123.22 0.20 1 - 922 159 LYS H H 8.33 0.02 1 - 923 159 LYS CA C 55.96 0.10 1 - 924 159 LYS HA H 4.98 0.00 1 - 925 159 LYS CB C 33.25 0.10 1 - 926 159 LYS HB2 H 1.92 0.00 1 - 927 159 LYS HB3 H 1.71 0.00 1 - 928 159 LYS C C 176.67 0.10 1 - 929 160 VAL N N 115.91 0.20 1 - 930 160 VAL H H 8.89 0.02 1 - 931 160 VAL CA C 58.23 0.10 1 - 932 160 VAL HA H 5.06 0.00 1 - 933 161 ARG N N 119.08 0.20 1 - 934 161 ARG H H 8.93 0.02 1 - 935 161 ARG CA C 55.48 0.10 1 - 936 161 ARG HA H 4.66 0.00 1 - 937 161 ARG CB C 32.41 0.10 1 - 938 161 ARG C C 175.15 0.10 1 - 939 162 GLN N N 123.72 0.20 1 - 940 162 GLN H H 9.71 0.02 1 - 941 162 GLN CA C 55.78 0.10 1 - 942 162 GLN HA H 4.89 0.00 1 - 943 162 GLN CB C 30.37 0.10 1 - 944 162 GLN HB2 H 2.19 0.00 1 - 945 162 GLN HB3 H 1.72 0.00 1 - 946 162 GLN C C 174.92 0.10 1 - 947 163 TYR N N 129.55 0.20 1 - 948 163 TYR H H 9.25 0.02 1 - 949 163 TYR HA H 4.82 0.00 1 - 950 163 TYR HB2 H 2.96 0.00 1 - 951 163 TYR CA C 57.41 0.10 1 - 952 163 TYR CB C 41.06 0.10 1 - 953 163 TYR C C 174.40 0.10 1 - 954 164 ASP N N 121.17 0.20 1 - 955 164 ASP H H 8.80 0.02 1 - 956 164 ASP CA C 53.82 0.10 1 - 957 164 ASP HA H 5.06 0.00 1 - 958 164 ASP CB C 43.67 0.10 1 - 959 164 ASP HB2 H 2.78 0.00 1 - 960 164 ASP HB3 H 2.57 0.00 1 - 961 164 ASP C C 175.18 0.10 1 - 962 165 GLN N N 114.67 0.20 1 - 963 165 GLN H H 8.80 0.02 1 - 964 165 GLN CA C 56.55 0.10 1 - 965 165 GLN CB C 26.80 0.10 1 - 966 165 GLN HA H 3.42 0.00 1 - 967 165 GLN HB2 H 2.17 0.00 1 - 968 165 GLN C C 174.16 0.10 1 - 969 166 ILE N N 122.14 0.20 1 - 970 166 ILE H H 8.70 0.02 1 - 971 166 ILE CA C 57.44 0.10 1 - 972 166 ILE HA H 4.28 0.00 1 - 973 166 ILE CB C 36.85 0.10 1 - 974 166 ILE HB H 2.21 0.00 1 - 975 166 ILE C C 174.86 0.10 1 - 976 167 LEU N N 127.82 0.20 1 - 977 167 LEU H H 7.98 0.02 1 - 978 167 LEU CA C 59.56 0.10 1 - 979 167 LEU HA H 4.95 0.00 1 - 980 167 LEU CB C 42.70 0.10 1 - 981 167 LEU HB2 H 1.72 0.00 1 - 982 167 LEU C C 175.74 0.10 1 - 983 168 ILE N N 127.15 0.20 1 - 984 168 ILE H H 9.25 0.02 1 - 985 168 ILE CA C 59.67 0.10 1 - 986 168 ILE HA H 4.73 0.00 1 - 987 168 ILE HB H 1.51 0.00 1 - 988 168 ILE C C 173.72 0.10 1 - 989 169 GLU N N 125.10 0.20 1 - 990 169 GLU H H 8.38 0.02 1 - 991 169 GLU HA H 5.17 0.00 1 - 992 169 GLU HB2 H 1.89 0.00 1 - 993 169 GLU CA C 54.67 0.10 1 - 994 169 GLU CB C 32.09 0.10 1 - 995 169 GLU C C 176.32 0.10 1 - 996 170 ILE N N 125.19 0.20 1 - 997 170 ILE H H 9.08 0.02 1 - 998 170 ILE CA C 60.38 0.10 1 - 999 170 ILE HA H 4.36 0.00 1 - 1000 170 ILE C C 174.86 0.10 1 - 1001 171 CYS N N 124.84 0.20 1 - 1002 171 CYS H H 9.29 0.02 1 - 1003 171 CYS CA C 59.92 0.10 1 - 1004 171 CYS HA H 4.05 0.00 1 - 1005 171 CYS CB C 26.45 0.10 1 - 1006 171 CYS C C 175.12 0.10 1 - 1007 172 GLY N N 104.03 0.20 1 - 1008 172 GLY H H 8.54 0.02 1 - 1009 172 GLY CA C 45.35 0.10 1 - 1010 172 GLY HA2 H 4.12 0.00 1 - 1011 172 GLY HA3 H 3.69 0.00 1 - 1012 172 GLY C C 173.89 0.10 1 - 1013 173 HIS N N 119.23 0.20 1 - 1014 173 HIS H H 8.09 0.02 1 - 1015 173 HIS CA C 54.44 0.10 1 - 1016 173 HIS HA H 4.76 0.00 1 - 1017 173 HIS CB C 30.20 0.10 1 - 1018 173 HIS C C 174.02 0.10 1 - 1019 174 LYS N N 123.97 0.20 1 - 1020 174 LYS H H 8.78 0.02 1 - 1021 174 LYS CA C 56.83 0.10 1 - 1022 174 LYS CB C 32.92 0.10 1 - 1023 174 LYS HB2 H 1.70 0.00 1 - 1024 174 LYS C C 174.95 0.10 1 - 1025 175 ALA N N 127.52 0.20 1 - 1026 175 ALA H H 8.88 0.02 1 - 1027 175 ALA CA C 50.78 0.10 1 - 1028 175 ALA HA H 4.63 0.00 1 - 1029 175 ALA HB H 1.19 0.00 1 - 1030 175 ALA CB C 22.49 0.10 1 - 1031 175 ALA C C 174.33 0.10 1 - 1032 176 ILE N N 119.79 0.20 1 - 1033 176 ILE H H 8.37 0.02 1 - 1034 176 ILE CA C 58.96 0.10 1 - 1035 176 ILE HA H 5.23 0.00 1 - 1036 176 ILE CB C 40.50 0.10 1 - 1037 176 ILE HB H 1.62 0.00 1 - 1038 176 ILE C C 176.96 0.10 1 - 1039 177 GLY N N 113.66 0.20 1 - 1040 177 GLY H H 8.83 0.02 1 - 1041 177 GLY CA C 45.95 0.10 1 - 1042 177 GLY HA2 H 4.36 0.00 1 - 1043 177 GLY HA3 H 3.84 0.00 1 - 1044 177 GLY C C 171.18 0.10 1 - 1045 178 THR N N 118.58 0.20 1 - 1046 178 THR H H 8.52 0.02 1 - 1047 178 THR CA C 63.21 0.10 1 - 1048 178 THR HA H 5.10 0.00 1 - 1049 178 THR HB H 3.84 0.00 1 - 1050 178 THR C C 175.03 0.10 1 - 1051 179 VAL N N 122.82 0.20 1 - 1052 179 VAL H H 8.98 0.02 1 - 1053 179 VAL CA C 60.87 0.10 1 - 1054 179 VAL HA H 4.35 0.00 1 - 1055 179 VAL HB H 1.29 0.00 1 - 1056 179 VAL C C 172.76 0.10 1 - 1057 180 LEU N N 123.93 0.20 1 - 1058 180 LEU H H 8.37 0.02 1 - 1059 180 LEU CA C 52.27 0.10 1 - 1060 180 LEU HA H 5.31 0.00 1 - 1061 180 LEU CB C 41.57 0.10 1 - 1062 180 LEU HB2 H 2.02 0.00 1 - 1063 180 LEU HB3 H 1.64 0.00 1 - 1064 180 LEU C C 176.23 0.10 1 - 1065 181 VAL N N 120.69 0.20 1 - 1066 181 VAL H H 9.15 0.02 1 - 1067 181 VAL CA C 59.92 0.10 1 - 1068 181 VAL HA H 5.41 0.00 1 - 1069 181 VAL HB H 1.98 0.00 1 - 1070 181 VAL C C 177.02 0.10 1 - 1071 182 GLY N N 113.41 0.20 1 - 1072 182 GLY H H 9.02 0.02 1 - 1073 182 GLY CA C 45.89 0.10 1 - 1074 182 GLY HA2 H 4.25 0.00 1 - 1075 183 PRO CA C 63.53 0.10 1 - 1076 183 PRO CB C 32.57 0.10 1 - 1077 183 PRO HB2 H 2.34 0.00 1 - 1078 183 PRO HB3 H 1.97 0.00 1 - 1079 183 PRO C C 175.62 0.10 1 - 1080 184 THR N N 120.29 0.20 1 - 1081 184 THR H H 8.18 0.02 1 - 1082 184 THR CA C 54.68 0.10 1 - 1083 185 PRO CA C 64.17 0.10 1 - 1084 185 PRO C C 175.68 0.10 1 - 1085 186 VAL N N 115.96 0.20 1 - 1086 186 VAL H H 7.02 0.02 1 - 1087 186 VAL CA C 60.29 0.10 1 - 1088 186 VAL HA H 4.14 0.00 1 - 1089 186 VAL CB C 36.89 0.10 1 - 1090 186 VAL HB H 1.91 0.00 1 - 1091 186 VAL C C 174.31 0.10 1 - 1092 187 ASN N N 125.07 0.20 1 - 1093 187 ASN H H 8.52 0.02 1 - 1094 187 ASN CA C 54.15 0.10 1 - 1095 187 ASN HA H 5.06 0.00 1 - 1096 187 ASN CB C 38.50 0.10 1 - 1097 187 ASN HB2 H 3.42 0.00 1 - 1098 187 ASN HB3 H 2.32 0.00 1 - 1099 187 ASN C C 174.57 0.10 1 - 1100 188 ILE N N 126.86 0.20 1 - 1101 188 ILE H H 9.64 0.02 1 - 1102 188 ILE CA C 60.73 0.10 1 - 1103 188 ILE HA H 4.58 0.00 1 - 1104 188 ILE CB C 38.90 0.10 1 - 1105 188 ILE HB H 1.85 0.00 1 - 1106 188 ILE C C 174.57 0.10 1 - 1107 189 ILE N N 125.98 0.20 1 - 1108 189 ILE H H 9.07 0.02 1 - 1109 189 ILE CA C 58.33 0.10 1 - 1110 189 ILE HA H 4.28 0.00 1 - 1111 189 ILE HB H 2.05 0.00 1 - 1112 189 ILE C C 174.83 0.10 1 - 1113 190 GLY N N 111.23 0.20 1 - 1114 190 GLY H H 7.79 0.02 1 - 1115 190 GLY CA C 44.45 0.10 1 - 1116 190 GLY HA2 H 5.09 0.00 1 - 1117 190 GLY HA3 H 4.14 0.00 1 - 1118 190 GLY C C 177.19 0.10 1 - 1119 191 ARG N N 115.89 0.20 1 - 1120 191 ARG H H 8.95 0.02 1 - 1121 191 ARG CA C 61.21 0.10 1 - 1122 191 ARG HA H 3.67 0.00 1 - 1123 191 ARG C C 176.61 0.10 1 - 1124 192 ASN N N 115.42 0.20 1 - 1125 192 ASN H H 7.84 0.02 1 - 1126 192 ASN CA C 56.92 0.10 1 - 1127 192 ASN HA H 4.42 0.00 1 - 1128 192 ASN CB C 36.71 0.10 1 - 1129 192 ASN HB2 H 3.03 0.00 1 - 1130 192 ASN C C 175.36 0.10 1 - 1131 193 LEU N N 117.18 0.20 1 - 1132 193 LEU H H 7.01 0.02 1 - 1133 193 LEU CA C 55.42 0.10 1 - 1134 193 LEU HA H 4.49 0.00 1 - 1135 193 LEU CB C 42.48 0.10 1 - 1136 193 LEU C C 178.74 0.10 1 - 1137 194 LEU N N 119.20 0.20 1 - 1138 194 LEU H H 8.11 0.02 1 - 1139 194 LEU CA C 58.00 0.10 1 - 1140 194 LEU C C 179.24 0.10 1 - 1141 195 THR N N 105.83 0.20 1 - 1142 195 THR H H 7.77 0.02 1 - 1143 195 THR CA C 63.74 0.10 1 - 1144 195 THR HA H 3.65 0.00 1 - 1145 195 THR CB C 67.95 0.10 1 - 1146 195 THR C C 178.16 0.10 1 - 1147 196 GLN N N 120.63 0.20 1 - 1148 196 GLN H H 6.73 0.02 1 - 1149 196 GLN CA C 57.88 0.10 1 - 1150 196 GLN HA H 4.18 0.00 1 - 1151 196 GLN CB C 29.27 0.10 1 - 1152 196 GLN HB2 H 2.44 0.00 1 - 1153 196 GLN HB3 H 2.16 0.00 1 - 1154 196 GLN C C 177.46 0.10 1 - 1155 197 ILE N N 109.96 0.20 1 - 1156 197 ILE H H 7.00 0.02 1 - 1157 197 ILE CA C 60.41 0.10 1 - 1158 197 ILE HA H 4.31 0.00 1 - 1159 197 ILE CB C 37.35 0.10 1 - 1160 197 ILE C C 175.39 0.10 1 - 1161 198 GLY N N 108.27 0.20 1 - 1162 198 GLY H H 7.35 0.02 1 - 1163 198 GLY CA C 46.45 0.10 1 - 1164 198 GLY HA2 H 4.04 0.00 1 - 1165 198 GLY HA3 H 3.83 0.00 1 - 1166 198 GLY C C 174.80 0.10 1 - 1167 199 MET N N 119.30 0.20 1 - 1168 199 MET H H 7.59 0.02 1 - 1169 199 MET CA C 58.81 0.10 1 - 1170 199 MET HA H 5.06 0.00 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr4370.str.corr b/train_model/shifts/bmr4370.str.corr deleted file mode 100644 index e317472..0000000 --- a/train_model/shifts/bmr4370.str.corr +++ /dev/null @@ -1,1590 +0,0 @@ -data_4370 - -#Corrected using PDB structure: 1Z7XX -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 79 S HA 3.21 4.26 -#120 H HA 5.45 4.71 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -# 67 K H 11.20 9.11 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.06 N/A N/A N/A -0.05 0.00 -# -#bmr4370.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr4370.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A -0.05 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 N/A N/A N/A +/-0.29 +/-0.06 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.840 N/A N/A N/A 0.870 0.666 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.155 N/A N/A N/A 1.602 0.302 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -1H and 15N chemical shift assignments for HP-RNase -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 El-Joubary Abderraman . . - 2 Bruix Marta . . - 3 Santoro Jorge . . - 4 Cafaro Valeria . . - 5 Scognamiglio Roberta . . - 6 "Di Donato" Alberto . . - 7 D'Alessio Giuseppe . . - 8 Kover Katalin E. . - 9 Batta Gyula . . - 10 Szilagyi Laszlo . . - 11 Rico Manuel . . - - stop_ - - _BMRB_accession_number 4370 - _BMRB_flat_file_name bmr4370.str - _Entry_type new - _Submission_date 1999-07-19 - _Accession_date 1999-07-29 - _Entry_origination author - _NMR_STAR_version 2.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 707 - '15N chemical shifts' 143 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full -; -El-Joubary, A., Bruix, M., Santoro, J., Cafaro, V., Scognamiglio, R., -Di Donato, A., D'Alessio, G., Kover, K.E., Batta, G., Szilagyi, L, and -Rico, M., "1H and 15N Sequential Assignment and Solution Secondary Structure -of 15N Labelled Human Pancreatic Ribonuclease," J. Biomol. NMR 15, 265-266 (1999). -; - _Citation_title -; -1H and 15N Sequential Assignment and Solution Secondary Structure of 15N -Labelled Human Pancreatic Ribonuclease -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code 20142319 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 El-Joubary Abderraman . . - 2 Bruix Marta . . - 3 Santoro Jorge . . - 4 Cafaro Valeria . . - 5 Scognamiglio Roberta . . - 6 "Di Donato" Alberto . . - 7 D'Alessio Giuseppe . . - 8 Kover Katalin E. . - 9 Batta Gyula . . - 10 Szilagyi Laszlo . . - 11 Rico Manuel . . - - stop_ - - _Journal_abbreviation "J. Biomol. NMR" - _Journal_name_full "Journal of Biomolecular NMR" - _Journal_volume 15 - _Page_first 265 - _Page_last 266 - _Year 1999 - - loop_ - _Keyword - - cytotoxins - "ribonuclease superfamily" - "antitumor potential-structure relationship" - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_HP-RNase - _Saveframe_category molecular_system - - _Mol_system_name "Human Pancreatic Ribonuclease" - _Abbreviation_common HP-RNase - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - HP-RNase $HP-RNase - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'all disulfide bound' - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_HP-RNase - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "Human Pancreatic Ribonuclease" - _Name_variant . - _Abbreviation_common HP-RNase - _Details -; -The recombinant protein obtained has a Met residue at the position preceding Lys 1 -; - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 128 - _Mol_residue_sequence -; -MKESRAKKFQRQHMDSDSSP -SSSSTYCNQMMRRRNMTQGR -CKPVNTFVHEPLVDVQNVCF -QEKVTCKNGQGNCYKSNSSM -HITDCRLTNGSRYPNCAYRT -SPKERHIIVACEGSPYVPVH -FDASVEDS -; - - loop_ - _Residue_seq_code - _Residue_author_seq_code - _Residue_label - - 1 -1 MET 2 1 LYS 3 2 GLU 4 3 SER 5 4 ARG - 6 5 ALA 7 6 LYS 8 7 LYS 9 8 PHE 10 9 GLN - 11 10 ARG 12 11 GLN 13 12 HIS 14 13 MET 15 14 ASP - 16 15 SER 17 16 ASP 18 17 SER 19 18 SER 20 19 PRO - 21 20 SER 22 21 SER 23 22 SER 24 23 SER 25 24 THR - 26 25 TYR 27 26 CYS 28 27 ASN 29 28 GLN 30 29 MET - 31 30 MET 32 31 ARG 33 32 ARG 34 33 ARG 35 34 ASN - 36 35 MET 37 36 THR 38 37 GLN 39 38 GLY 40 39 ARG - 41 40 CYS 42 41 LYS 43 42 PRO 44 43 VAL 45 44 ASN - 46 45 THR 47 46 PHE 48 47 VAL 49 48 HIS 50 49 GLU - 51 50 PRO 52 51 LEU 53 52 VAL 54 53 ASP 55 54 VAL - 56 55 GLN 57 56 ASN 58 57 VAL 59 58 CYS 60 59 PHE - 61 60 GLN 62 61 GLU 63 62 LYS 64 63 VAL 65 64 THR - 66 65 CYS 67 66 LYS 68 67 ASN 69 68 GLY 70 69 GLN - 71 70 GLY 72 71 ASN 73 72 CYS 74 73 TYR 75 74 LYS - 76 75 SER 77 76 ASN 78 77 SER 79 78 SER 80 79 MET - 81 80 HIS 82 81 ILE 83 82 THR 84 83 ASP 85 84 CYS - 86 85 ARG 87 86 LEU 88 87 THR 89 88 ASN 90 89 GLY - 91 90 SER 92 91 ARG 93 92 TYR 94 93 PRO 95 94 ASN - 96 95 CYS 97 96 ALA 98 97 TYR 99 98 ARG 100 99 THR - 101 100 SER 102 101 PRO 103 102 LYS 104 103 GLU 105 104 ARG - 106 105 HIS 107 106 ILE 108 107 ILE 109 108 VAL 110 109 ALA - 111 110 CYS 112 111 GLU 113 112 GLY 114 113 SER 115 114 PRO - 116 115 TYR 117 116 VAL 118 117 PRO 119 118 VAL 120 119 HIS - 121 120 PHE 122 121 ASP 123 122 ALA 124 123 SER 125 124 VAL - 126 125 GLU 127 126 ASP 128 127 SER - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1E21 "A Chain A, Ribonuclease 1 Des1-7 CrystalStructure At 1.9a" 100.00 128 99 99 6e-72 - DBJ BAA05124.1 "ribonuclease A precursor [Homo sapiens]" 82.05 156 100 100 1e-72 - EMBL CAA44718.1 "pancreatic ribonuclease [Homo sapiens]" 100.79 127 100 100 2e-69 - EMBL CAA55817.1 "pancreatic ribonuclease [Homo sapiens]" 84.21 152 99 100 10e-71 - EMBL CAG29314.1 "RNASE1 [Homo sapiens]" 82.05 156 99 99 7e-72 - GenBank AAB35096.1 "pancreatic ribonuclease; HP-RNase [Homosapiens]" 83.66 153 100 100 1e-72 - GenBank AAH05324.1 "Pancreatic ribonuclease, precursor [Homosapiens]" 82.05 156 100 100 1e-72 - GenBank AAH22882.1 "Pancreatic ribonuclease, precursor [Homosapiens]" 82.05 156 100 100 1e-72 - GenBank AAL87050.1 "pancreatic ribonuclease [Gorillagorilla]" 82.05 156 98 100 6e-72 - GenBank AAL87052.1 "pancreatic ribonuclease [Hylobatesleucogenys]" 82.05 156 98 99 10e-72 - PIR I53530 "pancreatic ribonuclease (EC 3.1.27.5)precursor - human" 83.66 153 100 100 1e-72 - PIR NRHU1 "pancreatic ribonuclease (EC 3.1.27.5)precursor [validated] - human" 82.05 156 100 100 1e-72 - REF NP_002924.1 "pancreatic ribonuclease precursor;RNase upI-1 [Homo sapiens]" 82.05 156 100 100 1e-72 - REF NP_937875.1 "pancreatic ribonuclease precursor;RNase upI-1 [Homo sapiens]" 82.05 156 100 100 1e-72 - REF NP_937877.1 "pancreatic ribonuclease precursor;RNase upI-1 [Homo sapiens]" 82.05 156 100 100 1e-72 - REF NP_937878.1 "pancreatic ribonuclease precursor;RNase upI-1 [Homo sapiens]" 82.05 156 100 100 1e-72 - SWISS-PROT P07998 "RNP_HUMAN Ribonuclease pancreatic precursor(RNase 1) (RNase A) (RNase UpI-1) (RIB-1) (HP-RNase)" 82.05 156 100 100 1e-72 - SWISS-PROT Q8SQ11 "RNP_HYLLE Ribonuclease pancreatic precursor(RNase 1) (RNase A)" 82.05 156 98 99 10e-72 - SWISS-PROT Q8SQ13 "RNP_GORGO Ribonuclease pancreatic precursor(RNase 1) (RNase A)" 82.05 156 98 100 6e-72 - SWISS-PROT Q8SQ14 "RNP_PANTR Ribonuclease pancreatic precursor(RNase 1) (RNase A)" 82.05 156 98 99 3e-71 - - stop_ - -save_ - - - ######################################## - # Molecular bond linkage definitions # - ######################################## - -save_crosslink_bond_definitions - _Saveframe_category crosslink_bonds - - - loop_ - _Bond_order - _Bond_type - _Atom_one_mol_system_component_name - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_atom_name - _Atom_two_mol_system_component_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_atom_name - - single disulfide HP-RNase 27 CYS SG HP-RNase 85 CYS SG - single disulfide HP-RNase 41 CYS SG HP-RNase 96 CYS SG - single disulfide HP-RNase 66 CYS SG HP-RNase 73 CYS SG - single disulfide HP-RNase 59 CYS SG HP-RNase 111 CYS SG - - stop_ - - loop_ - _Deleted_atom_mol_system_component_name - _Deleted_atom_residue_seq_code - _Deleted_atom_residue_label - _Deleted_atom_name - - HP-RNase 27 CYS HG - HP-RNase 41 CYS HG - HP-RNase 59 CYS HG - HP-RNase 66 CYS HG - HP-RNase 73 CYS HG - HP-RNase 85 CYS HG - HP-RNase 96 CYS HG - HP-RNase 111 CYS HG - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - _Organ - - $HP-RNase humans 9606 Eukaryota Metazoa Homo sapiens pancreas - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $HP-RNase 'recombinant technology' . . . . . - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Concentration_min_value - _Concentration_max_value - _Isotopic_labeling - - $HP-RNase . mM 1 1.5 . - - stop_ - -save_ - - -save_sample_2 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Concentration_min_value - _Concentration_max_value - _Isotopic_labeling - - $HP-RNase . mM 1 1.5 "[U-95% 15N]" - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_XEASY - _Saveframe_category software - - _Name XEASY - _Version 1.3.13 - - loop_ - _Task - - "semi-automated peak assignments" - - stop_ - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer_one - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model AMX - _Field_strength 600 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment_one - _Saveframe_category NMR_applied_experiment - - _Details -; -COSY -TOCSY -NOESY -15N-HSQC -15N-HSQC-TOCSY -15N-HSQC-NOESY -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 4.2 0.1 n/a - temperature 293 0.1 K - 'ionic strength' 0.6 . ? - - stop_ - -save_ - - -save_sample_conditions_2 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 4.2 0.1 n/a - temperature 298 0.1 K - 'ionic strength' 0.6 . M - - stop_ - -save_ - - -save_sample_conditions_3 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 4.2 0.1 n/a - temperature 303 0.1 K - 'ionic strength' 0.6 . M - - stop_ - -save_ - - -save_sample_conditions_4 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 4.2 0.1 n/a - temperature 308 0.1 K - 'ionic strength' 0.6 . M - - stop_ - -save_ - - -save_sample_conditions_5 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH* 4.2 0.1 n/a - temperature 298 0.1 K - 'ionic strength' 0.6 . M - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_one - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - TSP H 1 methyl ppm 0.00 internal direct . internal parallel_to_Bo 1 - TSP N 15 methyl ppm 0.00 internal indirect . internal parallel_to_Bo 0.1329112 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_assignment_one - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - $sample_2 - - stop_ - - _Sample_conditions_label $sample_conditions_2 - _Chem_shift_reference_set_label $chemical_shift_reference_one - _Mol_system_component_name HP-RNase - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 2 LYS H H 8.76 0.02 1 - 2 2 LYS HA H 4.37 0.02 1 - 3 2 LYS HB2 H 1.83 0.02 2 - 4 2 LYS HB3 H 1.79 0.02 2 - 5 3 GLU H H 8.59 0.02 1 - 6 3 GLU HA H 4.36 0.02 1 - 7 3 GLU HB2 H 2.15 0.02 2 - 8 3 GLU HB3 H 1.93 0.02 2 - 9 3 GLU HG2 H 2.50 0.02 2 - 10 3 GLU N N 125.45 0.3 1 - 11 4 SER H H 8.62 0.02 1 - 12 4 SER HA H 4.58 0.02 1 - 13 4 SER HB2 H 4.21 0.02 2 - 14 4 SER HB3 H 4.10 0.02 2 - 15 4 SER N N 123.65 0.3 1 - 16 5 ARG H H 9.27 0.02 1 - 17 5 ARG HA H 4.13 0.02 1 - 18 5 ARG HB2 H 2.07 0.02 1 - 19 5 ARG HB3 H 1.96 0.02 1 - 20 5 ARG HG2 H 1.84 0.02 2 - 21 5 ARG HG3 H 1.66 0.02 2 - 22 5 ARG HD2 H 3.29 0.02 5 - 23 5 ARG HE H 7.62 0.02 5 - 24 5 ARG NE N 84.30 0.3 5 - 25 5 ARG N N 121.95 0.3 1 - 26 6 ALA H H 8.87 0.02 1 - 27 6 ALA HA H 4.39 0.02 1 - 28 6 ALA HB H 1.48 0.02 1 - 29 6 ALA N N 122.05 0.3 1 - 30 7 LYS H H 7.96 0.02 1 - 31 7 LYS HA H 4.08 0.02 1 - 32 7 LYS HB2 H 2.04 0.02 2 - 33 7 LYS HB3 H 1.77 0.02 2 - 34 7 LYS HG2 H 1.53 0.02 2 - 35 7 LYS HD2 H 1.66 0.02 2 - 36 7 LYS HE2 H 3.08 0.02 2 - 37 7 LYS HE3 H 3.02 0.02 2 - 38 7 LYS N N 120.45 0.3 1 - 39 8 LYS H H 8.82 0.02 1 - 40 8 LYS HA H 4.05 0.02 1 - 41 8 LYS HB2 H 2.06 0.02 2 - 42 8 LYS HG2 H 1.47 0.02 2 - 43 8 LYS HD2 H 1.77 0.02 2 - 44 8 LYS N N 123.85 0.3 1 - 45 9 PHE H H 8.10 0.02 1 - 46 9 PHE HA H 4.55 0.02 1 - 47 9 PHE HB2 H 3.39 0.02 1 - 48 9 PHE HB3 H 2.99 0.02 1 - 49 9 PHE HD1 H 7.05 0.02 1 - 50 9 PHE HD2 H 7.05 0.02 1 - 51 9 PHE HE1 H 6.98 0.02 1 - 52 9 PHE HE2 H 6.98 0.02 1 - 53 9 PHE HZ H 6.85 0.02 1 - 54 9 PHE N N 119.35 0.3 1 - 55 10 GLN H H 7.65 0.02 1 - 56 10 GLN HA H 3.78 0.02 1 - 57 10 GLN HB2 H 2.40 0.02 2 - 58 10 GLN HB3 H 2.33 0.02 2 - 59 10 GLN HG2 H 2.86 0.02 2 - 60 10 GLN HG3 H 2.39 0.02 2 - 61 10 GLN HE21 H 7.39 0.02 2 - 62 10 GLN HE22 H 7.19 0.02 2 - 63 10 GLN N N 118.75 0.3 1 - 64 10 GLN NE2 N 111.30 0.3 1 - 65 11 ARG H H 8.62 0.02 1 - 66 11 ARG HA H 4.07 0.02 1 - 67 11 ARG HB2 H 2.05 0.02 2 - 68 11 ARG HB3 H 1.90 0.02 2 - 69 11 ARG HG2 H 1.56 0.02 2 - 70 11 ARG HD2 H 3.37 0.02 2 - 71 11 ARG HD3 H 3.11 0.02 2 - 72 11 ARG HE H 9.77 0.02 1 - 73 11 ARG N N 121.05 0.3 1 - 74 11 ARG NE N 83.10 0.3 1 - 75 12 GLN H H 8.52 0.02 1 - 76 12 GLN HA H 3.84 0.02 1 - 77 12 GLN HB2 H 1.28 0.02 2 - 78 12 GLN HB3 H 1.14 0.02 2 - 79 12 GLN HG2 H 2.71 0.02 2 - 80 12 GLN N N 111.25 0.3 1 - 81 13 HIS H H 7.79 0.02 1 - 82 13 HIS HA H 4.98 0.02 1 - 83 13 HIS HB2 H 2.55 0.02 2 - 84 13 HIS HB3 H 1.81 0.02 2 - 85 13 HIS HD2 H 6.79 0.02 1 - 86 13 HIS HE1 H 8.52 0.02 1 - 87 13 HIS HD1 H 12.85 0.02 1 - 88 13 HIS N N 105.55 0.3 1 - 89 14 MET H H 8.11 0.02 1 - 90 14 MET HA H 5.46 0.02 1 - 91 14 MET HB2 H 2.81 0.02 2 - 92 14 MET HB3 H 2.27 0.02 2 - 93 14 MET HG2 H 2.98 0.02 2 - 94 14 MET HG3 H 2.37 0.02 2 - 95 14 MET HE H 2.11 0.02 1 - 96 14 MET N N 116.55 0.3 1 - 97 15 ASP H H 8.80 0.02 1 - 98 15 ASP HA H 5.07 0.02 1 - 99 15 ASP HB2 H 2.41 0.02 1 - 100 15 ASP HB3 H 2.41 0.02 1 - 101 15 ASP N N 122.65 0.3 1 - 102 16 SER H H 8.99 0.02 1 - 103 16 SER HA H 4.14 0.02 1 - 104 16 SER HB2 H 3.87 0.02 2 - 105 16 SER HB3 H 3.66 0.02 2 - 106 16 SER N N 119.45 0.3 1 - 107 17 ASP H H 8.26 0.02 1 - 108 17 ASP HA H 4.63 0.02 1 - 109 17 ASP HB2 H 2.77 0.02 2 - 110 17 ASP HB3 H 2.56 0.02 2 - 111 17 ASP N N 117.75 0.3 1 - 112 18 SER H H 7.21 0.02 1 - 113 18 SER HA H 4.37 0.02 1 - 114 18 SER HB2 H 3.62 0.02 2 - 115 18 SER HB3 H 3.53 0.02 2 - 116 18 SER N N 115.35 0.3 1 - 117 19 SER H H 8.33 0.02 1 - 118 19 SER HA H 4.28 0.02 1 - 119 19 SER HB2 H 3.65 0.02 2 - 120 19 SER HB3 H 3.61 0.02 2 - 122 20 PRO HA H 3.91 0.02 9 - 123 20 PRO HB2 H 1.74 0.02 2 - 124 20 PRO HG2 H 1.55 0.02 2 - 125 20 PRO HD2 H 3.13 0.02 2 - 126 20 PRO HD3 H 2.95 0.02 2 - 127 21 SER H H 7.86 0.02 1 - 128 21 SER HA H 4.46 0.02 1 - 129 21 SER HB2 H 3.80 0.02 2 - 130 21 SER HB3 H 3.72 0.02 2 - 131 21 SER N N 114.05 0.3 1 - 132 22 SER H H 8.23 0.02 1 - 133 22 SER HA H 4.23 0.02 1 - 134 22 SER HB2 H 3.80 0.02 2 - 135 22 SER HB3 H 3.71 0.02 2 - 136 22 SER N N 117.95 0.3 1 - 137 23 SER H H 8.38 0.02 1 - 138 23 SER HA H 4.60 0.02 1 - 139 23 SER HB2 H 4.13 0.02 2 - 140 23 SER HB3 H 3.96 0.02 2 - 141 23 SER N N 117.75 0.3 1 - 142 24 SER HA H 4.58 0.02 1 - 143 24 SER HB2 H 4.21 0.02 1 - 144 24 SER HB3 H 4.12 0.02 2 - 145 24 SER H H 8.58 0.02 1 - 146 24 SER N N 116.95 0.3 1 - 147 25 THR H H 8.10 0.02 2 - 148 25 THR HA H 4.47 0.02 1 - 149 25 THR HB H 4.66 0.02 1 - 150 25 THR HG2 H 1.29 0.02 1 - 151 25 THR N N 111.05 0.3 1 - 152 26 TYR H H 7.78 0.02 1 - 153 26 TYR HA H 4.04 0.02 1 - 154 26 TYR HB2 H 3.33 0.02 2 - 155 26 TYR HB3 H 2.84 0.02 2 - 156 26 TYR HD1 H 7.03 0.02 1 - 157 26 TYR HD2 H 7.03 0.02 1 - 158 26 TYR HE1 H 6.44 0.02 1 - 159 26 TYR HE2 H 6.44 0.02 1 - 160 26 TYR N N 122.45 0.3 1 - 161 27 CYS H H 7.78 0.02 1 - 162 27 CYS HA H 3.78 0.02 1 - 163 27 CYS HB2 H 3.12 0.02 2 - 164 27 CYS HB3 H 2.13 0.02 1 - 165 27 CYS N N 114.95 0.3 1 - 166 28 ASN H H 8.10 0.02 1 - 167 28 ASN HA H 4.39 0.02 1 - 168 28 ASN HB2 H 2.98 0.02 2 - 169 28 ASN HB3 H 2.95 0.02 2 - 170 28 ASN HD21 H 7.60 0.02 2 - 171 28 ASN HD22 H 7.11 0.02 2 - 172 28 ASN N N 119.55 0.3 1 - 173 28 ASN ND2 N 109.10 0.3 1 - 174 29 GLN H H 7.60 0.02 1 - 175 29 GLN HA H 4.12 0.02 1 - 176 29 GLN HB2 H 2.03 0.02 2 - 177 29 GLN HB3 H 1.92 0.02 2 - 178 29 GLN HG2 H 2.46 0.02 2 - 179 29 GLN HG3 H 2.24 0.02 2 - 180 29 GLN HE21 H 7.30 0.02 2 - 181 29 GLN HE22 H 6.85 0.02 2 - 182 29 GLN N N 115.95 0.3 1 - 183 29 GLN NE2 N 111.50 0.3 1 - 184 30 MET H H 8.62 0.02 1 - 185 30 MET HA H 4.12 0.02 1 - 186 30 MET HB2 H 0.93 0.02 2 - 187 30 MET HB3 H 0.86 0.02 2 - 188 30 MET HG2 H 1.39 0.02 2 - 189 30 MET HG3 H 0.95 0.02 2 - 190 30 MET HE H 1.44 0.02 1 - 191 30 MET N N 119.05 0.3 1 - 192 31 MET H H 8.66 0.02 1 - 193 31 MET HA H 4.33 0.02 1 - 194 31 MET HB2 H 1.71 0.02 2 - 195 31 MET HB3 H 1.42 0.02 2 - 196 31 MET HG2 H 2.34 0.02 2 - 197 31 MET HG3 H 0.53 0.02 2 - 198 31 MET HE H 2.17 0.02 1 - 199 31 MET N N 116.15 0.3 1 - 200 32 ARG H H 6.49 0.02 1 - 201 32 ARG HA H 4.49 0.02 1 - 202 32 ARG HB2 H 1.91 0.02 2 - 203 32 ARG HB3 H 1.71 0.02 2 - 204 32 ARG HG2 H 1.62 0.02 2 - 205 32 ARG HG3 H 1.42 0.02 2 - 206 32 ARG HD2 H 3.30 0.02 2 - 207 32 ARG HD3 H 3.24 0.02 2 - 208 32 ARG HE H 7.36 0.02 1 - 209 32 ARG NE N 85.00 0.3 5 - 210 32 ARG N N 115.95 0.3 1 - 211 33 ARG H H 8.57 0.02 1 - 212 33 ARG HA H 4.10 0.02 1 - 213 33 ARG HB2 H 1.92 0.02 2 - 214 33 ARG HD2 H 3.18 0.02 5 - 215 33 ARG HD3 H 3.11 0.02 5 - 216 33 ARG HE H 7.24 0.02 1 - 217 33 ARG NE N 84.20 0.3 5 - 218 33 ARG N N 121.25 0.3 1 - 219 34 ARG H H 7.86 0.02 1 - 220 34 ARG HA H 4.44 0.02 1 - 221 34 ARG HB2 H 2.40 0.02 2 - 222 34 ARG HB3 H 2.19 0.02 2 - 223 34 ARG HG2 H 1.89 0.02 2 - 224 34 ARG HG3 H 1.68 0.02 2 - 225 34 ARG HD2 H 3.46 0.02 2 - 226 34 ARG HD3 H 3.10 0.02 2 - 227 34 ARG HE H 7.55 0.02 1 - 228 34 ARG HH12 H 6.45 0.02 1 - 229 34 ARG NE N 83.90 0.3 1 - 230 34 ARG N N 113.45 0.3 1 - 231 35 ASN H H 7.85 0.02 1 - 232 35 ASN HA H 4.90 0.02 1 - 233 35 ASN HB2 H 3.19 0.02 2 - 234 35 ASN HB3 H 2.82 0.02 2 - 235 35 ASN HD21 H 7.37 0.02 2 - 236 35 ASN HD22 H 6.77 0.02 2 - 237 35 ASN N N 113.05 0.3 1 - 238 35 ASN ND2 N 110.10 0.3 1 - 239 36 MET H H 8.23 0.02 1 - 240 36 MET HA H 4.75 0.02 1 - 241 36 MET HB2 H 2.21 0.02 2 - 242 36 MET HB3 H 2.02 0.02 2 - 243 36 MET HG2 H 2.61 0.02 2 - 244 36 MET HG3 H 2.39 0.02 2 - 245 36 MET HE H 1.26 0.02 1 - 246 36 MET N N 114.75 0.3 1 - 247 37 THR H H 7.76 0.02 1 - 248 37 THR HA H 5.33 0.02 1 - 249 37 THR HB H 4.83 0.02 1 - 250 37 THR HG2 H 1.19 0.02 1 - 251 37 THR N N 107.35 0.3 1 - 252 38 GLN H H 7.52 0.02 1 - 253 38 GLN HA H 4.55 0.02 1 - 254 38 GLN HB2 H 2.05 0.02 2 - 255 38 GLN HG2 H 2.37 0.02 2 - 256 38 GLN HE21 H 7.68 0.02 2 - 257 38 GLN HE22 H 6.88 0.02 2 - 258 38 GLN N N 120.85 0.3 1 - 259 38 GLN NE2 N 112.70 0.3 1 - 260 39 GLY H H 8.12 0.02 1 - 261 39 GLY HA2 H 4.11 0.02 2 - 262 39 GLY HA3 H 3.00 0.02 2 - 263 39 GLY N N 117.15 0.3 1 - 264 40 ARG H H 7.22 0.02 1 - 265 40 ARG HA H 3.83 0.02 1 - 266 40 ARG HB2 H 1.73 0.02 2 - 267 40 ARG HB3 H 1.56 0.02 2 - 268 40 ARG HG2 H 1.36 0.02 2 - 269 40 ARG HG3 H 1.21 0.02 2 - 270 40 ARG HD2 H 3.06 0.02 2 - 271 40 ARG HD3 H 3.01 0.02 2 - 272 40 ARG HE H 7.23 0.02 1 - 273 40 ARG NE N 84.10 0.3 1 - 274 40 ARG N N 115.35 0.3 1 - 275 41 CYS H H 8.89 0.02 1 - 276 41 CYS HA H 4.81 0.02 1 - 277 41 CYS HB2 H 2.75 0.02 2 - 278 41 CYS HB3 H 2.72 0.02 2 - 279 41 CYS N N 117.95 0.3 1 - 280 42 LYS H H 8.02 0.02 1 - 281 42 LYS HA H 4.48 0.02 1 - 282 42 LYS HB2 H 2.10 0.02 2 - 283 42 LYS HB3 H 1.71 0.02 2 - 284 42 LYS HG2 H 1.39 0.02 2 - 285 42 LYS HD2 H 1.63 0.02 2 - 286 42 LYS HE2 H 3.22 0.02 2 - 287 42 LYS HE3 H 2.95 0.02 2 - 289 43 PRO HA H 4.39 0.02 1 - 290 43 PRO HB2 H 2.41 0.02 2 - 291 43 PRO HB3 H 2.14 0.02 2 - 292 43 PRO HG2 H 2.26 0.02 2 - 293 43 PRO HD2 H 4.09 0.02 2 - 294 43 PRO HD3 H 3.92 0.02 2 - 295 44 VAL H H 7.16 0.02 1 - 296 44 VAL HA H 5.24 0.02 1 - 297 44 VAL HB H 2.12 0.02 1 - 298 44 VAL HG1 H 0.98 0.02 2 - 299 44 VAL HG2 H 0.96 0.02 2 - 300 44 VAL N N 112.85 0.3 1 - 301 45 ASN H H 8.61 0.02 1 - 302 45 ASN HA H 4.84 0.02 1 - 303 45 ASN HB2 H 2.86 0.02 1 - 304 45 ASN N N 120.65 0.3 1 - 305 46 THR H H 7.45 0.02 1 - 306 46 THR HA H 5.09 0.02 1 - 307 46 THR HB H 2.08 0.02 1 - 308 46 THR HG2 H 0.72 0.02 1 - 309 46 THR N N 121.55 0.3 1 - 310 47 PHE H H 9.24 0.02 1 - 311 47 PHE HA H 4.94 0.02 1 - 312 47 PHE HB2 H 2.75 0.02 2 - 313 47 PHE HB3 H 2.61 0.02 2 - 314 47 PHE HD1 H 6.86 0.02 1 - 315 47 PHE HD2 H 6.86 0.02 1 - 316 47 PHE HE1 H 6.93 0.02 1 - 317 47 PHE HE2 H 6.93 0.02 1 - 318 47 PHE HZ H 6.53 0.02 1 - 319 47 PHE N N 125.05 0.3 1 - 320 48 VAL H H 9.25 0.02 1 - 321 48 VAL HA H 4.21 0.02 1 - 322 48 VAL HB H 2.48 0.02 1 - 323 48 VAL HG1 H 1.02 0.02 2 - 324 48 VAL HG2 H 0.89 0.02 2 - 325 48 VAL N N 119.75 0.3 1 - 326 49 HIS H H 8.97 0.02 1 - 327 49 HIS HA H 5.32 0.02 1 - 328 49 HIS HB2 H 3.16 0.02 2 - 329 49 HIS HB3 H 3.05 0.02 2 - 330 49 HIS HD2 H 6.52 0.02 1 - 331 49 HIS HE1 H 8.02 0.02 1 - 332 49 HIS N N 129.15 0.3 1 - 333 50 GLU H H 6.68 0.02 1 - 334 50 GLU HA H 5.24 0.02 1 - 335 50 GLU HB2 H 2.36 0.02 2 - 336 50 GLU HB3 H 1.21 0.02 2 - 337 50 GLU HG2 H 2.68 0.02 2 - 338 50 GLU HG3 H 2.12 0.02 2 - 340 51 PRO HA H 4.39 0.02 1 - 341 51 PRO HB2 H 2.52 0.02 2 - 342 51 PRO HB3 H 2.11 0.02 4 - 343 51 PRO HG2 H 2.36 0.02 4 - 344 51 PRO HD2 H 4.07 0.02 2 - 345 51 PRO HD3 H 3.88 0.02 2 - 346 52 LEU H H 8.77 0.02 1 - 347 52 LEU HA H 4.06 0.02 1 - 348 52 LEU HB2 H 1.83 0.02 2 - 349 52 LEU HB3 H 1.78 0.02 2 - 350 52 LEU HG H 1.42 0.02 1 - 351 52 LEU HD1 H 1.13 0.02 2 - 352 52 LEU HD2 H 0.96 0.02 2 - 353 52 LEU N N 125.65 0.3 1 - 354 53 VAL H H 8.59 0.02 1 - 355 53 VAL HA H 4.06 0.02 1 - 356 53 VAL HB H 2.08 0.02 1 - 357 53 VAL HG1 H 1.06 0.02 2 - 358 53 VAL HG2 H 1.00 0.02 2 - 359 53 VAL N N 115.25 0.3 1 - 360 54 ASP H H 6.95 0.02 1 - 361 54 ASP HA H 4.42 0.02 1 - 362 54 ASP HB2 H 2.87 0.02 2 - 363 54 ASP HB3 H 2.57 0.02 2 - 364 54 ASP N N 119.75 0.3 1 - 365 55 VAL H H 7.51 0.02 1 - 366 55 VAL HA H 3.63 0.02 1 - 367 55 VAL HB H 2.25 0.02 1 - 368 55 VAL HG1 H 1.11 0.02 2 - 369 55 VAL HG2 H 1.01 0.02 2 - 370 55 VAL N N 120.15 0.3 1 - 371 56 GLN H H 8.92 0.02 1 - 372 56 GLN HA H 3.63 0.02 1 - 373 56 GLN HB2 H 2.37 0.02 2 - 374 56 GLN HB3 H 2.12 0.02 2 - 375 56 GLN HG2 H 2.62 0.02 2 - 376 56 GLN HG3 H 2.02 0.02 2 - 377 56 GLN HE21 H 7.92 0.02 2 - 378 56 GLN HE22 H 6.80 0.02 2 - 379 56 GLN N N 117.65 0.3 1 - 380 56 GLN NE2 N 110.90 0.3 1 - 381 57 ASN H H 8.03 0.02 1 - 382 57 ASN HA H 4.73 0.02 1 - 383 57 ASN HB2 H 2.92 0.02 2 - 384 57 ASN HB3 H 2.87 0.02 2 - 385 57 ASN HD21 H 7.78 0.02 2 - 386 57 ASN HD22 H 6.89 0.02 2 - 387 57 ASN N N 115.55 0.3 1 - 388 57 ASN ND2 N 110.90 0.3 1 - 389 58 VAL H H 7.66 0.02 1 - 390 58 VAL HA H 3.18 0.02 1 - 391 58 VAL HB H 2.14 0.02 1 - 392 58 VAL HG1 H 1.12 0.02 2 - 393 58 VAL HG2 H 0.73 0.02 2 - 394 58 VAL N N 122.85 0.3 1 - 395 59 CYS H H 6.74 0.02 1 - 396 59 CYS HA H 3.28 0.02 1 - 397 59 CYS HB2 H 2.18 0.02 2 - 398 59 CYS HB3 H 1.88 0.02 2 - 399 59 CYS N N 111.85 0.3 1 - 400 60 PHE H H 7.22 0.02 1 - 401 60 PHE HA H 4.61 0.02 1 - 402 60 PHE HB2 H 3.59 0.02 2 - 403 60 PHE HB3 H 2.71 0.02 2 - 404 60 PHE HD1 H 7.22 0.02 1 - 405 60 PHE HD2 H 7.22 0.02 1 - 406 60 PHE HE1 H 7.38 0.02 1 - 407 60 PHE HE2 H 7.38 0.02 1 - 408 60 PHE HZ H 7.46 0.02 1 - 409 60 PHE N N 115.05 0.3 1 - 410 61 GLN H H 7.74 0.02 1 - 411 61 GLN HA H 4.67 0.02 1 - 412 61 GLN HB2 H 2.41 0.02 2 - 413 61 GLN HB3 H 2.27 0.02 2 - 414 61 GLN HG2 H 2.89 0.02 2 - 415 61 GLN HG3 H 2.74 0.02 2 - 416 61 GLN HE21 H 7.26 0.02 2 - 417 61 GLN HE22 H 7.09 0.02 2 - 418 61 GLN N N 123.65 0.3 1 - 419 61 GLN NE2 N 110.90 0.3 1 - 420 62 GLU H H 7.53 0.02 1 - 421 62 GLU HA H 4.28 0.02 1 - 422 62 GLU HB2 H 2.21 0.02 2 - 423 62 GLU HB3 H 2.09 0.02 2 - 424 62 GLU HG2 H 2.31 0.02 1 - 425 62 GLU HG3 H 2.31 0.02 1 - 426 62 GLU N N 121.85 0.3 1 - 427 63 LYS H H 8.62 0.02 1 - 428 63 LYS HA H 4.25 0.02 1 - 429 63 LYS HB2 H 1.75 0.02 2 - 430 63 LYS HB3 H 1.68 0.02 2 - 431 63 LYS HG2 H 1.21 0.02 2 - 432 63 LYS HE2 H 3.00 0.02 2 - 433 63 LYS HE3 H 2.96 0.02 2 - 434 63 LYS N N 129.95 0.3 1 - 435 64 VAL H H 8.36 0.02 1 - 436 64 VAL HA H 4.58 0.02 1 - 437 64 VAL HB H 2.13 0.02 1 - 438 64 VAL HG1 H 0.74 0.02 2 - 439 64 VAL HG2 H 0.42 0.02 2 - 440 64 VAL N N 121.45 0.3 1 - 441 65 THR H H 8.13 0.02 1 - 442 65 THR HA H 4.15 0.02 1 - 443 65 THR HB H 3.88 0.02 1 - 444 65 THR HG2 H 1.31 0.02 1 - 445 65 THR N N 117.15 0.3 1 - 446 66 CYS H H 8.90 0.02 1 - 447 66 CYS HA H 4.40 0.02 1 - 448 66 CYS HB2 H 3.19 0.02 2 - 449 66 CYS HB3 H 2.66 0.02 2 - 450 66 CYS N N 124.65 0.3 1 - 451 67 LYS H H 11.20 0.02 1 - 452 67 LYS HA H 4.04 0.02 1 - 453 67 LYS HB2 H 1.86 0.02 2 - 454 67 LYS HB3 H 1.76 0.02 2 - 455 67 LYS HG2 H 1.46 0.02 2 - 456 67 LYS HG3 H 1.32 0.02 2 - 457 67 LYS HD2 H 1.64 0.02 2 - 458 67 LYS N N 128.05 0.3 1 - 459 68 ASN H H 8.85 0.02 1 - 460 68 ASN HA H 4.73 0.02 1 - 461 68 ASN HB2 H 3.01 0.02 2 - 462 68 ASN HB3 H 2.78 0.02 2 - 463 68 ASN HD21 H 7.47 0.02 2 - 464 68 ASN HD22 H 6.68 0.02 2 - 465 68 ASN N N 116.15 0.3 1 - 466 68 ASN ND2 N 110.50 0.3 1 - 467 69 GLY H H 7.92 0.02 1 - 468 69 GLY HA2 H 4.06 0.02 2 - 469 69 GLY HA3 H 3.58 0.02 2 - 470 69 GLY N N 107.15 0.3 1 - 471 70 GLN H H 7.89 0.02 1 - 472 70 GLN HA H 4.45 0.02 1 - 473 70 GLN HB2 H 2.09 0.02 2 - 474 70 GLN HB3 H 1.89 0.02 2 - 475 70 GLN HG2 H 2.66 0.02 2 - 476 70 GLN HG3 H 2.23 0.02 2 - 477 70 GLN HE21 H 7.68 0.02 1 - 478 70 GLN HE22 H 6.89 0.02 1 - 479 70 GLN N N 118.55 0.3 1 - 480 70 GLN NE2 N 112.50 0.3 1 - 481 71 GLY H H 8.37 0.02 1 - 482 71 GLY HA2 H 4.00 0.02 2 - 483 71 GLY HA3 H 3.97 0.02 2 - 484 71 GLY N N 107.65 0.3 1 - 485 72 ASN H H 8.92 0.02 1 - 486 72 ASN HA H 5.00 0.02 1 - 487 72 ASN HB2 H 3.28 0.02 2 - 488 72 ASN HB3 H 2.65 0.02 2 - 489 72 ASN HD21 H 7.79 0.02 2 - 490 72 ASN HD22 H 7.08 0.02 2 - 491 72 ASN N N 119.25 0.3 1 - 492 72 ASN ND2 N 114.40 0.3 1 - 493 73 CYS H H 7.94 0.02 1 - 494 73 CYS HA H 5.57 0.02 1 - 495 73 CYS HB2 H 2.59 0.02 2 - 496 73 CYS HB3 H 2.57 0.02 2 - 497 73 CYS N N 118.75 0.3 1 - 498 74 TYR H H 8.62 0.02 1 - 499 74 TYR HA H 5.09 0.02 1 - 500 74 TYR HB2 H 2.87 0.02 2 - 501 74 TYR HB3 H 2.07 0.02 2 - 502 74 TYR HD1 H 6.64 0.02 1 - 503 74 TYR HD2 H 6.64 0.02 1 - 504 74 TYR HE1 H 6.73 0.02 1 - 505 74 TYR HE2 H 6.73 0.02 1 - 506 74 TYR N N 117.95 0.3 1 - 507 75 LYS H H 9.49 0.02 1 - 508 75 LYS HA H 5.28 0.02 1 - 509 75 LYS HB2 H 1.66 0.02 2 - 510 75 LYS HB3 H 1.53 0.02 2 - 511 75 LYS HG2 H 1.38 0.02 2 - 512 75 LYS HG3 H 1.12 0.02 2 - 513 75 LYS N N 123.25 0.3 1 - 514 76 SER H H 9.40 0.02 1 - 515 76 SER HA H 4.68 0.02 1 - 516 76 SER HB2 H 4.05 0.02 1 - 517 76 SER HB3 H 4.05 0.02 1 - 518 76 SER HG H 5.58 0.02 1 - 519 76 SER N N 121.85 0.3 1 - 520 77 ASN H H 9.27 0.02 1 - 521 77 ASN HA H 4.68 0.02 1 - 522 77 ASN HB2 H 2.97 0.02 2 - 523 77 ASN HB3 H 2.85 0.02 2 - 524 77 ASN HD21 H 7.86 0.02 1 - 525 77 ASN HD22 H 7.20 0.02 1 - 526 77 ASN N N 125.45 0.3 1 - 527 77 ASN ND2 N 111.10 0.3 1 - 528 78 SER H H 8.72 0.02 1 - 529 78 SER HA H 4.73 0.02 1 - 530 78 SER HB2 H 3.83 0.02 2 - 531 78 SER HB3 H 3.68 0.02 2 - 532 78 SER N N 112.85 0.3 1 - 533 79 SER H H 8.51 0.02 1 - 534 79 SER HA H 3.27 0.02 1 - 535 79 SER HB2 H 3.36 0.02 1 - 536 79 SER HB3 H 3.36 0.02 1 - 537 79 SER N N 118.95 0.3 1 - 538 80 MET H H 8.36 0.02 1 - 539 80 MET HA H 4.55 0.02 1 - 540 80 MET HB2 H 1.93 0.02 2 - 541 80 MET HB3 H 1.77 0.02 2 - 542 80 MET HG2 H 2.71 0.02 2 - 543 80 MET HG3 H 2.36 0.02 2 - 544 80 MET HE H 1.97 0.02 1 - 545 80 MET N N 124.05 0.3 1 - 546 81 HIS H H 10.09 0.02 1 - 547 81 HIS HA H 4.67 0.02 1 - 548 81 HIS HB2 H 3.45 0.02 2 - 549 81 HIS HB3 H 3.43 0.02 2 - 550 81 HIS HD2 H 7.44 0.02 1 - 551 81 HIS HE1 H 8.57 0.02 1 - 552 81 HIS N N 120.15 0.3 1 - 553 82 ILE H H 9.05 0.02 1 - 554 82 ILE HA H 5.43 0.02 1 - 555 82 ILE HB H 1.85 0.02 1 - 556 82 ILE HG12 H 1.20 0.02 1 - 557 82 ILE HG2 H 0.82 0.02 1 - 558 82 ILE N N 118.75 0.3 1 - 559 83 THR H H 9.32 0.02 1 - 560 83 THR HA H 4.61 0.02 1 - 561 83 THR HB H 3.94 0.02 1 - 562 83 THR HG2 H 1.14 0.02 1 - 563 83 THR N N 118.15 0.3 1 - 564 84 ASP H H 8.37 0.02 1 - 565 84 ASP HA H 5.10 0.02 1 - 566 84 ASP HB2 H 2.61 0.02 2 - 567 84 ASP HB3 H 2.59 0.02 2 - 568 84 ASP N N 126.65 0.3 1 - 569 85 CYS H H 8.94 0.02 1 - 570 85 CYS HA H 5.98 0.02 1 - 571 85 CYS HB2 H 2.96 0.02 2 - 572 85 CYS HB3 H 2.59 0.02 2 - 573 85 CYS N N 121.25 0.3 1 - 574 86 ARG H H 8.37 0.02 1 - 575 86 ARG HA H 5.31 0.02 1 - 576 86 ARG HB2 H 1.92 0.02 2 - 577 86 ARG HB3 H 1.83 0.02 2 - 578 86 ARG HG2 H 1.74 0.02 2 - 579 86 ARG HG3 H 1.69 0.02 2 - 580 86 ARG HD2 H 3.31 0.02 2 - 581 86 ARG HD3 H 3.25 0.02 2 - 582 86 ARG HE H 7.61 0.02 1 - 583 86 ARG NE N 84.50 0.3 1 - 584 86 ARG N N 122.45 0.3 1 - 585 87 LEU H H 8.79 0.02 1 - 586 87 LEU HA H 3.90 0.02 1 - 587 87 LEU HB2 H 1.55 0.02 2 - 588 87 LEU HG H 1.76 0.02 1 - 589 87 LEU HD1 H 0.68 0.02 2 - 590 87 LEU HD2 H 0.53 0.02 2 - 591 87 LEU N N 130.15 0.3 1 - 592 88 THR H H 8.89 0.02 1 - 593 88 THR HA H 4.28 0.02 1 - 594 88 THR HB H 4.28 0.02 1 - 595 88 THR HG2 H 1.14 0.02 1 - 596 88 THR N N 120.15 0.3 1 - 597 89 ASN H H 8.89 0.02 1 - 598 89 ASN HA H 4.46 0.02 1 - 599 89 ASN HB2 H 2.82 0.02 1 - 600 89 ASN HB3 H 2.82 0.02 1 - 601 89 ASN HD21 H 7.74 0.02 2 - 602 89 ASN HD22 H 7.03 0.02 2 - 603 89 ASN N N 121.85 0.3 1 - 604 89 ASN ND2 N 113.10 0.3 1 - 605 90 GLY H H 8.62 0.02 1 - 606 90 GLY HA2 H 4.03 0.02 2 - 607 90 GLY HA3 H 3.86 0.02 2 - 608 90 GLY N N 110.05 0.3 1 - 609 91 SER H H 7.53 0.02 1 - 610 91 SER HA H 4.32 0.02 1 - 611 91 SER HB2 H 3.95 0.02 2 - 612 91 SER HB3 H 3.91 0.02 2 - 613 91 SER N N 116.35 0.3 1 - 614 92 ARG H H 8.11 0.02 1 - 615 92 ARG HA H 4.50 0.02 1 - 616 92 ARG HB2 H 1.81 0.02 2 - 617 92 ARG HB3 H 1.76 0.02 2 - 618 92 ARG HG2 H 1.63 0.02 2 - 619 92 ARG HD2 H 3.27 0.02 1 - 620 92 ARG HD3 H 3.21 0.02 1 - 621 92 ARG HE H 7.21 0.02 1 - 622 92 ARG NE N 84.80 0.3 1 - 623 92 ARG N N 124.45 0.3 1 - 624 93 TYR H H 9.03 0.02 1 - 625 93 TYR HA H 3.83 0.02 1 - 626 93 TYR HB2 H 3.17 0.02 2 - 627 93 TYR HB3 H 2.80 0.02 2 - 628 93 TYR HD1 H 6.97 0.02 1 - 629 93 TYR HD2 H 6.97 0.02 1 - 630 93 TYR HE1 H 7.03 0.02 1 - 631 93 TYR HE2 H 7.03 0.02 1 - 633 94 PRO HA H 3.18 0.02 1 - 634 94 PRO HB2 H 1.74 0.02 4 - 635 94 PRO HD2 H 3.33 0.02 2 - 636 94 PRO HD3 H 3.18 0.02 2 - 637 95 ASN H H 8.88 0.02 1 - 638 95 ASN HA H 4.81 0.02 1 - 639 95 ASN HB2 H 2.82 0.02 2 - 640 95 ASN HB3 H 2.73 0.02 2 - 641 95 ASN HD21 H 7.71 0.02 2 - 642 95 ASN HD22 H 6.96 0.02 2 - 643 95 ASN N N 128.75 0.3 1 - 644 95 ASN ND2 N 113.90 0.3 1 - 645 96 CYS H H 7.73 0.02 1 - 646 96 CYS HA H 4.27 0.02 1 - 647 96 CYS HB2 H 2.96 0.02 2 - 648 96 CYS HB3 H 2.90 0.02 2 - 649 96 CYS N N 119.95 0.3 1 - 650 97 ALA H H 7.94 0.02 1 - 651 97 ALA HA H 4.74 0.02 1 - 652 97 ALA HB H 1.25 0.02 1 - 653 97 ALA N N 129.75 0.3 1 - 654 98 TYR H H 9.60 0.02 1 - 655 98 TYR HA H 4.95 0.02 1 - 656 98 TYR HB2 H 2.53 0.02 2 - 657 98 TYR HB3 H 2.47 0.02 2 - 658 98 TYR HD1 H 7.01 0.02 3 - 659 98 TYR HD2 H 6.54 0.02 3 - 660 98 TYR HE1 H 6.94 0.02 3 - 661 98 TYR HE2 H 6.39 0.02 3 - 662 98 TYR HH H 9.17 0.02 1 - 663 98 TYR N N 118.55 0.3 1 - 664 99 ARG H H 9.32 0.02 1 - 665 99 ARG HA H 4.72 0.02 1 - 666 99 ARG HB2 H 1.93 0.02 2 - 667 99 ARG HB3 H 1.84 0.02 2 - 668 99 ARG HG2 H 1.74 0.02 2 - 669 99 ARG HG3 H 1.62 0.02 2 - 670 99 ARG HD2 H 3.26 0.02 2 - 671 99 ARG HE H 7.29 0.02 1 - 672 99 ARG NE N 84.30 0.3 1 - 673 99 ARG N N 123.45 0.3 1 - 674 100 THR H H 9.14 0.02 1 - 675 100 THR HA H 5.20 0.02 1 - 676 100 THR HB H 4.24 0.02 1 - 677 100 THR HG2 H 1.36 0.02 1 - 678 100 THR N N 124.45 0.3 1 - 679 101 SER H H 8.91 0.02 1 - 680 101 SER HA H 5.27 0.02 1 - 681 101 SER HB2 H 3.97 0.02 2 - 682 101 SER HB3 H 3.84 0.02 2 - 684 102 PRO HA H 5.47 0.02 1 - 685 102 PRO HB2 H 2.42 0.02 2 - 686 102 PRO HB3 H 2.20 0.02 2 - 687 102 PRO HG2 H 2.07 0.02 2 - 688 102 PRO HG3 H 1.91 0.02 2 - 689 102 PRO HD2 H 3.97 0.02 2 - 690 102 PRO HD3 H 3.51 0.02 2 - 691 103 LYS H H 9.28 0.02 1 - 692 103 LYS HA H 4.75 0.02 1 - 693 103 LYS HB2 H 1.97 0.02 2 - 694 103 LYS HB3 H 1.93 0.02 2 - 695 103 LYS HG2 H 1.32 0.02 2 - 696 103 LYS HD2 H 1.49 0.02 2 - 697 103 LYS N N 120.95 0.3 1 - 698 104 GLU H H 8.30 0.02 1 - 699 104 GLU HA H 5.36 0.02 1 - 700 104 GLU HB2 H 1.67 0.02 2 - 701 104 GLU HB3 H 1.63 0.02 2 - 702 104 GLU HG2 H 1.94 0.02 2 - 703 104 GLU HG3 H 1.76 0.02 2 - 704 104 GLU N N 119.75 0.3 1 - 705 105 ARG H H 8.99 0.02 1 - 706 105 ARG HA H 4.94 0.02 1 - 707 105 ARG HB2 H 2.17 0.02 2 - 708 105 ARG HB3 H 1.45 0.02 2 - 709 105 ARG HG2 H 1.63 0.02 2 - 710 105 ARG HE H 7.26 0.02 5 - 711 105 ARG NE N 84.40 0.3 5 - 712 105 ARG N N 123.05 0.3 1 - 713 106 HIS H H 9.34 0.02 1 - 714 106 HIS HA H 4.50 0.02 1 - 715 106 HIS HB2 H 3.12 0.02 2 - 716 106 HIS HB3 H 3.04 0.02 2 - 717 106 HIS HD2 H 7.37 0.02 1 - 718 106 HIS HE1 H 8.57 0.02 1 - 719 106 HIS N N 119.55 0.3 1 - 720 107 ILE H H 8.58 0.02 1 - 721 107 ILE HA H 4.92 0.02 1 - 722 107 ILE HB H 1.77 0.02 2 - 723 107 ILE HG12 H 1.53 0.02 2 - 724 107 ILE HG13 H 1.47 0.02 2 - 725 107 ILE HG2 H 1.01 0.02 1 - 726 107 ILE N N 115.35 0.3 1 - 727 108 ILE H H 8.27 0.02 1 - 728 108 ILE HA H 5.45 0.02 1 - 729 108 ILE HB H 1.46 0.02 1 - 730 108 ILE HG12 H 1.33 0.02 2 - 731 108 ILE HG2 H 0.62 0.02 1 - 732 108 ILE HD1 H 0.73 0.02 1 - 733 108 ILE N N 120.45 0.3 1 - 734 109 VAL H H 8.66 0.02 1 - 735 109 VAL HA H 4.83 0.02 1 - 736 109 VAL HB H 2.01 0.02 1 - 737 109 VAL HG1 H 0.74 0.02 2 - 738 109 VAL HG2 H 0.60 0.02 2 - 739 109 VAL N N 117.15 0.3 1 - 740 110 ALA H H 8.54 0.02 1 - 741 110 ALA HA H 5.62 0.02 1 - 742 110 ALA HB H 1.47 0.02 1 - 743 110 ALA N N 122.05 0.3 1 - 744 111 CYS H H 8.31 0.02 1 - 745 111 CYS HA H 5.43 0.02 1 - 746 111 CYS HB2 H 2.55 0.02 1 - 747 111 CYS HB3 H 1.02 0.02 1 - 748 111 CYS N N 118.15 0.3 1 - 749 112 GLU H H 8.51 0.02 1 - 750 112 GLU HA H 4.59 0.02 1 - 751 112 GLU HB2 H 1.98 0.02 2 - 752 112 GLU HG2 H 2.30 0.02 2 - 753 112 GLU HG3 H 2.20 0.02 2 - 754 112 GLU N N 120.15 0.3 1 - 755 113 GLY H H 8.83 0.02 1 - 756 113 GLY HA2 H 4.58 0.02 2 - 757 113 GLY HA3 H 3.84 0.02 2 - 758 113 GLY N N 109.75 0.3 1 - 759 114 SER H H 7.81 0.02 1 - 760 114 SER HA H 4.60 0.02 1 - 761 114 SER HB2 H 3.83 0.02 2 - 762 114 SER HB3 H 3.65 0.02 2 - 764 115 PRO HA H 4.76 0.02 1 - 765 115 PRO HB2 H 2.41 0.02 2 - 766 115 PRO HB3 H 1.96 0.02 2 - 767 115 PRO HG2 H 1.95 0.02 2 - 768 115 PRO HG3 H 1.82 0.02 2 - 769 115 PRO HD2 H 3.69 0.02 2 - 770 115 PRO HD3 H 3.52 0.02 2 - 771 116 TYR H H 8.67 0.02 1 - 772 116 TYR HA H 4.26 0.02 1 - 773 116 TYR HB2 H 3.16 0.02 2 - 774 116 TYR HB3 H 2.87 0.02 2 - 775 116 TYR HD1 H 6.98 0.02 1 - 776 116 TYR HD2 H 6.98 0.02 1 - 777 116 TYR HE1 H 6.65 0.02 1 - 778 116 TYR HE2 H 6.65 0.02 1 - 779 116 TYR N N 126.05 0.3 1 - 780 117 VAL H H 7.33 0.02 1 - 781 117 VAL HA H 4.97 0.02 1 - 782 117 VAL HB H 2.16 0.02 1 - 783 117 VAL HG1 H 0.83 0.02 2 - 784 117 VAL HG2 H 0.77 0.02 2 - 786 118 PRO HA H 4.55 0.02 1 - 787 118 PRO HB2 H 0.96 0.02 2 - 788 118 PRO HB3 H 0.03 0.02 2 - 789 118 PRO HG2 H 1.55 0.02 2 - 790 118 PRO HG3 H 1.39 0.02 2 - 791 118 PRO HD2 H 3.74 0.02 2 - 792 118 PRO HD3 H 3.29 0.02 2 - 793 119 VAL H H 8.96 0.02 1 - 794 119 VAL HA H 4.54 0.02 1 - 795 119 VAL HB H 2.17 0.02 1 - 796 119 VAL HG1 H 0.82 0.02 2 - 797 119 VAL HG2 H 0.60 0.02 2 - 798 119 VAL N N 110.05 0.3 1 - 799 120 HIS H H 7.56 0.02 1 - 800 120 HIS HA H 5.51 0.02 1 - 801 120 HIS HB2 H 3.50 0.02 2 - 802 120 HIS HB3 H 3.01 0.02 2 - 803 120 HIS HD2 H 6.91 0.02 1 - 804 120 HIS N N 119.75 0.3 1 - 805 121 PHE H H 9.77 0.02 1 - 806 121 PHE HA H 4.28 0.02 1 - 807 121 PHE HB2 H 2.73 0.02 1 - 808 121 PHE HB3 H 1.35 0.02 1 - 809 121 PHE HD1 H 6.61 0.02 1 - 810 121 PHE HD2 H 6.61 0.02 1 - 811 121 PHE HE1 H 7.00 0.02 1 - 812 121 PHE HE2 H 7.00 0.02 1 - 813 121 PHE HZ H 6.99 0.02 1 - 814 121 PHE N N 130.35 0.3 1 - 815 122 ASP H H 8.62 0.02 1 - 816 122 ASP HA H 4.84 0.02 1 - 817 122 ASP HB2 H 2.22 0.02 2 - 818 122 ASP HB3 H 2.02 0.02 2 - 819 122 ASP N N 130.95 0.3 1 - 820 123 ALA H H 7.42 0.02 1 - 821 123 ALA HA H 4.48 0.02 1 - 822 123 ALA HB H 1.32 0.02 1 - 823 123 ALA N N 116.05 0.3 1 - 824 124 SER H H 8.32 0.02 1 - 825 124 SER HA H 5.18 0.02 1 - 826 124 SER HB2 H 3.84 0.02 2 - 827 124 SER HB3 H 3.79 0.02 2 - 828 124 SER N N 112.25 0.3 1 - 829 125 VAL H H 8.67 0.02 1 - 830 125 VAL HA H 4.41 0.02 1 - 831 125 VAL HB H 2.07 0.02 1 - 832 125 VAL HG1 H 0.86 0.02 2 - 833 125 VAL HG2 H 0.81 0.02 2 - 834 125 VAL N N 118.75 0.3 1 - 835 126 GLU H H 8.90 0.02 1 - 836 126 GLU HA H 4.52 0.02 1 - 837 126 GLU HB2 H 2.19 0.02 2 - 838 126 GLU HB3 H 1.96 0.02 2 - 839 126 GLU HG2 H 2.35 0.02 1 - 840 126 GLU HG3 H 2.35 0.02 1 - 841 126 GLU N N 125.45 0.3 1 - 842 127 ASP H H 8.52 0.02 1 - 843 127 ASP HA H 4.62 0.02 1 - 844 127 ASP HB2 H 2.75 0.02 2 - 845 127 ASP HB3 H 2.57 0.02 2 - 846 127 ASP N N 121.45 0.3 1 - 847 128 SER H H 7.94 0.02 1 - 848 128 SER HA H 4.21 0.02 1 - 849 128 SER HB2 H 3.84 0.02 2 - - stop_ - -save_ - - -####################################### -# Cited references within the entry # -####################################### - -save_ref_1 - _Saveframe_category citation - - _Citation_full -; -Beintema, J.J., Wietzes, P. Weickmann, J.L. and Glitz, D.G. -Anal. Biochem. (1984) 136, 48-64 -; - -save_ - - -save_ref_2 - _Saveframe_category citation - - _Citation_full -; -Russo, N., de NIgris, M., Ciardello, A., Di Donato, A and D'Alessio, G. -FEBS Lett. (1993) 333, 233-237. -Anal. Biochem. (1984) 136, 48-64 -; - -save_ - - -save_ref_3 - _Saveframe_category citation - - _Citation_full -; -Piccoli, R., Di Gaetano, S., De Lorenzo, C., Grauso, M., Monaco, C., Saplleti -Cernia, D., Lacetti, P. Cinatl, J., Matousek, J. D'Alessio, G. -Proc. Natl. Academ. Sci. USA (1999) in press -; - -save_ - - -save_ref_4 - _Saveframe_category citation - - _Citation_full -; -Youle, R.J. and D'Alessio, G. -Ribonucleases. Structure and Functions (D'Alessio, G. & Riordan, F.J. Eds) -(1997) -pp491-514, Academic Press, New York, NY. -; - -save_ - diff --git a/train_model/shifts/bmr4383.str.corr b/train_model/shifts/bmr4383.str.corr deleted file mode 100644 index b7a2ddf..0000000 --- a/train_model/shifts/bmr4383.str.corr +++ /dev/null @@ -1,962 +0,0 @@ -data_4383 - -#Corrected using PDB structure: 1BWOB -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.11 N/A N/A N/A N/A -0.10 -# -#bmr4383.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr4383.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 N/A N/A N/A N/A +/-0.05 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.840 N/A N/A N/A N/A 0.760 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.142 N/A N/A N/A N/A 0.232 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -1H Chemicals Shift Assignments for Wheat ns-LTP Complexed with Prostaglandin B2. -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Tassin-Moindrot Severine . . - 2 Caille Anita . . - 3 Douliez Jean-Paul . . - 4 Marion Didier . . - 5 Vovelle Francoise . . - - stop_ - - _BMRB_accession_number 4383 - _BMRB_flat_file_name bmr4383.str - _Entry_type new - _Submission_date 1999-08-27 - _Accession_date 1999-09-27 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 509 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -The wide binding properties of a wheat nonspecific lipid transfer protein -Solution structure of a complex with prostaglandin B2 -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code 20138001 - _PubMed_ID 10672021 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Tassin-Moindrot Severine . . - 2 Caille Anita . . - 3 Douliez Jean-Paul . . - 4 Marion Didier . . - 5 Vovelle Francoise . . - - stop_ - - _Journal_abbreviation 'Eur. J. Biochem.' - _Journal_volume 267 - _Page_first 1117 - _Page_last 1124 - _Year 2000 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_wheat_ns-LTP - _Saveframe_category molecular_system - - _Mol_system_name "wheat ns-LTP" - _Abbreviation_common "wheat ns-LTP" - - loop_ - _Mol_system_component_name - _Mol_label - - "wheat ns-LTP" $wheat_ns-LTP - 'Prostaglandin B2' $Prostaglandin_B2 - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state "not reported" - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1GH1 "A Chain A, Nmr Structures Of Wheat Nonspecific Lipid Transfer Protein" . - PDB 1BWO "A Chain A, The Crystal Structure Of Wheat Non-Specific Transfer Protein Complexed With Two Molecules Of Phospholipid At 2.1 A Resolution" . - PDB 1CZ2 "A Chain A, Solution Structure Of Wheat Ns-Ltp Complexed With Prostaglandin B2" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_wheat_ns-LTP - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "wheat non specific Lipid Transfer Protein" - _Name_variant . - _Abbreviation_common "wheat ns-LTP" - _Mol_thiol_state 'not reported' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 90 - _Mol_residue_sequence -; -IDCGHVDSLVRPCLSYVQGG -PGPSGQCCDGVKNLHNQARS -QSDRQSACNCLKGIARGIHN -LNEDNARSIPPKCGVNLPYT -ISLNIDCSRV -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 ILE 2 ASP 3 CYS 4 GLY 5 HIS - 6 VAL 7 ASP 8 SER 9 LEU 10 VAL - 11 ARG 12 PRO 13 CYS 14 LEU 15 SER - 16 TYR 17 VAL 18 GLN 19 GLY 20 GLY - 21 PRO 22 GLY 23 PRO 24 SER 25 GLY - 26 GLN 27 CYS 28 CYS 29 ASP 30 GLY - 31 VAL 32 LYS 33 ASN 34 LEU 35 HIS - 36 ASN 37 GLN 38 ALA 39 ARG 40 SER - 41 GLN 42 SER 43 ASP 44 ARG 45 GLN - 46 SER 47 ALA 48 CYS 49 ASN 50 CYS - 51 LEU 52 LYS 53 GLY 54 ILE 55 ALA - 56 ARG 57 GLY 58 ILE 59 HIS 60 ASN - 61 LEU 62 ASN 63 GLU 64 ASP 65 ASN - 66 ALA 67 ARG 68 SER 69 ILE 70 PRO - 71 PRO 72 LYS 73 CYS 74 GLY 75 VAL - 76 ASN 77 LEU 78 PRO 79 TYR 80 THR - 81 ILE 82 SER 83 LEU 84 ASN 85 ILE - 86 ASP 87 CYS 88 SER 89 ARG 90 VAL - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-06-03 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1BWO "A Chain A, The Crystal Structure Of WheatNon-Specific Transfer Protein Complexed With TwoMolecules Of Phospholipid At 2.1 A Resolution" 100.00 90 100 100 9e-50 - PDB 1CZ2 "A Chain A, Solution Structure Of WheatNs-Ltp Complexed With Prostaglandin B2" 100.00 90 100 100 3e-49 - PDB 1GH1 "A Chain A, Nmr Structures Of WheatNonspecific Lipid Transfer Protein" 100.00 90 100 100 9e-50 - EMBL CAA45210.1 "lipid transfer protein [Triticum turgidumsubsp. durum]" 79.65 113 100 100 9e-50 - GenBank AAB22334.1 "non-specific phospholipid transferprotein, nsPLTP [Tricum aestivum=wheat, var. Camp Remy,seeds, Peptide, 90 aa]" 100.00 90 100 100 9e-50 - GenBank AAN75627.1 "lipid transfer protein 1 precursor[Triticum aestivum]" 77.59 116 100 100 9e-50 - PIR S21757 "lipid transfer protein - wheat" 100.00 90 100 100 9e-50 - PIR S22528 "lipid transfer protein precursor - durumwheat (fragment)" 79.65 113 100 100 9e-50 - PRF 1814270A "phospholipid transfer protein" 100.00 90 100 100 9e-50 - SWISS-PROT P24296 "NLT1_WHEAT Nonspecific lipid-transfer proteinprecursor (LTP) (Phospholipid transfer protein) (PLTP)(ns-LTP1)" 79.65 113 100 100 9e-50 - - stop_ - -save_ - - - ############# - # Ligands # - ############# - -save_Prostaglandin_B2 - _Saveframe_category ligand - - _Mol_type non-polymer - _Name_common 'prostaglandin B2' - _Abbreviation_common 'prostaglandin B2' - _Name_IUPAC . - _BMRB_code . - _PDB_code . - _Mol_empirical_formula . - _Mol_paramagnetic no - _Mol_aromatic no - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $wheat_ns-LTP Wheat 4565 Eukaryota Metazoa Triticum aestivum - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $wheat_ns-LTP 'recombinant technology' . . . . . - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $wheat_ns-LTP . mM . - - stop_ - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions_one - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 5.4 . n/a - temperature 308 . K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_assigned_chemical_shifts - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_one - - stop_ - - _Sample_conditions_label $sample_conditions_one - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name "wheat ns-LTP" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 ILE HA H 3.98 . 1 - 2 1 ILE HB H 1.83 . 1 - 3 1 ILE HG2 H 0.85 . 1 - 4 1 ILE HG12 H 1.28 . 2 - 5 1 ILE HG13 H 1.65 . 2 - 6 1 ILE HD1 H 0.79 . 1 - 7 2 ASP H H 8.49 . 1 - 8 2 ASP HA H 4.86 . 1 - 9 2 ASP HB2 H 2.76 . 2 - 10 2 ASP HB3 H 2.82 . 2 - 11 3 CYS H H 9.24 . 1 - 12 3 CYS HA H 4.63 . 1 - 13 3 CYS HB2 H 2.95 . 2 - 14 3 CYS HB3 H 3.32 . 2 - 15 4 GLY H H 8.85 . 1 - 16 4 GLY HA2 H 3.94 . 1 - 17 4 GLY HA3 H 3.94 . 1 - 18 5 HIS H H 8.04 . 1 - 19 5 HIS HA H 4.54 . 1 - 20 5 HIS HB2 H 3.35 . 2 - 21 5 HIS HB3 H 3.41 . 2 - 22 5 HIS HD2 H 7.13 . 1 - 23 5 HIS HE1 H 8.61 . 1 - 24 6 VAL H H 7.84 . 1 - 25 6 VAL HA H 3.37 . 1 - 26 6 VAL HB H 2.26 . 1 - 27 6 VAL HG1 H 0.91 . 2 - 28 6 VAL HG2 H 1.04 . 2 - 29 7 ASP H H 8.59 . 1 - 30 7 ASP HA H 4.13 . 1 - 31 7 ASP HB2 H 2.80 . 1 - 32 7 ASP HB3 H 2.80 . 1 - 33 8 SER H H 7.60 . 1 - 34 8 SER HA H 4.12 . 1 - 35 8 SER HB2 H 4.02 . 1 - 36 8 SER HB3 H 4.02 . 1 - 37 9 LEU H H 7.63 . 1 - 38 9 LEU HA H 4.18 . 1 - 39 9 LEU HB2 H 2.07 . 2 - 40 9 LEU HB3 H 1.44 . 2 - 41 9 LEU HG H 1.68 . 1 - 42 9 LEU HD1 H 0.70 . 2 - 43 9 LEU HD2 H 0.93 . 2 - 44 10 VAL H H 7.44 . 1 - 45 10 VAL HA H 4.61 . 1 - 46 10 VAL HB H 2.29 . 1 - 47 10 VAL HG1 H 0.89 . 2 - 48 10 VAL HG2 H 0.85 . 2 - 49 11 ARG H H 7.92 . 1 - 50 11 ARG HA H 4.22 . 1 - 51 11 ARG HB2 H 1.97 . 2 - 52 11 ARG HB3 H 2.21 . 2 - 53 11 ARG HG2 H 1.76 . 1 - 54 11 ARG HG3 H 1.76 . 1 - 55 11 ARG HD2 H 3.21 . 2 - 56 11 ARG HD3 H 3.28 . 2 - 57 11 ARG HE H 7.60 . 1 - 58 11 ARG HH11 H 6.79 . 1 - 59 11 ARG HH12 H 6.79 . 1 - 60 12 PRO HA H 4.67 . 1 - 61 12 PRO HB2 H 1.29 . 2 - 62 12 PRO HB3 H 2.51 . 2 - 63 12 PRO HG2 H 1.96 . 1 - 64 12 PRO HG3 H 1.96 . 1 - 65 12 PRO HD2 H 3.56 . 2 - 66 12 PRO HD3 H 3.74 . 2 - 67 13 CYS H H 8.73 . 1 - 68 13 CYS HA H 4.78 . 1 - 69 13 CYS HB2 H 3.23 . 2 - 70 13 CYS HB3 H 3.32 . 2 - 71 14 LEU H H 8.24 . 1 - 72 14 LEU HA H 3.99 . 1 - 73 14 LEU HB2 H 1.97 . 1 - 74 14 LEU HB3 H 1.97 . 1 - 75 14 LEU HG H 1.57 . 1 - 76 14 LEU HD1 H 0.78 . 2 - 77 14 LEU HD2 H 0.94 . 2 - 78 15 SER H H 8.63 . 1 - 79 15 SER HA H 4.22 . 1 - 80 15 SER HB2 H 3.96 . 2 - 81 15 SER HB3 H 4.04 . 2 - 82 16 TYR H H 7.30 . 1 - 83 16 TYR HA H 4.62 . 1 - 84 16 TYR HB2 H 3.10 . 2 - 85 16 TYR HB3 H 3.48 . 2 - 86 16 TYR HD1 H 7.03 . 1 - 87 16 TYR HD2 H 7.03 . 1 - 88 16 TYR HE1 H 6.62 . 1 - 89 16 TYR HE2 H 6.62 . 1 - 90 17 VAL H H 8.01 . 1 - 91 17 VAL HA H 3.72 . 1 - 92 17 VAL HB H 2.40 . 1 - 93 17 VAL HG1 H 0.97 . 2 - 94 17 VAL HG2 H 1.05 . 2 - 95 18 GLN H H 7.59 . 1 - 96 18 GLN HA H 4.70 . 1 - 97 18 GLN HB2 H 2.06 . 1 - 98 18 GLN HB3 H 2.06 . 1 - 99 18 GLN HG2 H 2.31 . 2 - 100 18 GLN HG3 H 2.43 . 2 - 101 18 GLN HE21 H 6.81 . 2 - 102 18 GLN HE22 H 7.18 . 2 - 103 19 GLY H H 7.72 . 1 - 104 19 GLY HA2 H 3.48 . 2 - 105 19 GLY HA3 H 4.55 . 2 - 106 20 GLY H H 8.33 . 1 - 107 20 GLY HA2 H 3.79 . 2 - 108 20 GLY HA3 H 4.44 . 2 - 109 21 PRO HA H 4.70 . 1 - 110 21 PRO HB2 H 1.90 . 2 - 111 21 PRO HB3 H 2.33 . 2 - 112 21 PRO HG2 H 2.04 . 1 - 113 21 PRO HG3 H 2.04 . 1 - 114 21 PRO HD2 H 3.64 . 1 - 115 21 PRO HD3 H 3.64 . 1 - 116 22 GLY H H 8.16 . 1 - 117 22 GLY HA2 H 3.19 . 2 - 118 22 GLY HA3 H 3.93 . 2 - 119 23 PRO HA H 3.82 . 1 - 120 23 PRO HB2 H 1.81 . 1 - 121 23 PRO HB3 H 1.81 . 1 - 122 23 PRO HG2 H 1.52 . 2 - 123 23 PRO HG3 H 1.75 . 2 - 124 23 PRO HD2 H 2.81 . 2 - 125 23 PRO HD3 H 3.33 . 2 - 126 24 SER H H 8.94 . 1 - 127 24 SER HA H 4.41 . 1 - 128 24 SER HB2 H 4.15 . 1 - 129 24 SER HB3 H 4.15 . 1 - 130 24 SER HG H 5.67 . 1 - 131 25 GLY H H 9.01 . 1 - 132 25 GLY HA2 H 3.78 . 2 - 133 25 GLY HA3 H 3.94 . 2 - 134 26 GLN H H 8.35 . 1 - 135 26 GLN HA H 4.18 . 1 - 136 26 GLN HB2 H 2.05 . 1 - 137 26 GLN HB3 H 2.05 . 1 - 138 26 GLN HG2 H 2.57 . 1 - 139 26 GLN HG3 H 2.57 . 1 - 140 26 GLN HE21 H 7.56 . 2 - 141 26 GLN HE22 H 6.64 . 2 - 142 27 CYS H H 7.97 . 1 - 143 27 CYS HA H 4.34 . 1 - 144 27 CYS HB2 H 2.85 . 2 - 145 27 CYS HB3 H 3.33 . 2 - 146 28 CYS H H 8.21 . 1 - 147 28 CYS HA H 4.70 . 1 - 148 28 CYS HB2 H 2.86 . 2 - 149 28 CYS HB3 H 3.10 . 2 - 150 29 ASP H H 8.89 . 1 - 151 29 ASP HA H 4.42 . 1 - 152 29 ASP HB2 H 2.67 . 2 - 153 29 ASP HB3 H 2.75 . 2 - 154 30 GLY H H 8.02 . 1 - 155 30 GLY HA2 H 3.91 . 2 - 156 30 GLY HA3 H 4.33 . 2 - 157 31 VAL H H 8.28 . 1 - 158 31 VAL HA H 3.73 . 1 - 159 31 VAL HB H 2.22 . 1 - 160 31 VAL HG1 H 0.91 . 2 - 161 31 VAL HG2 H 1.10 . 2 - 162 32 LYS H H 8.48 . 1 - 163 32 LYS HA H 3.91 . 1 - 164 32 LYS HB2 H 1.55 . 2 - 165 32 LYS HB3 H 1.70 . 2 - 166 32 LYS HG2 H 1.34 . 1 - 167 32 LYS HG3 H 1.34 . 1 - 168 32 LYS HD2 H 1.94 . 1 - 169 32 LYS HD3 H 1.94 . 1 - 170 32 LYS HE2 H 2.93 . 1 - 171 32 LYS HE3 H 2.93 . 1 - 172 33 ASN H H 8.28 . 1 - 173 33 ASN HA H 4.53 . 1 - 174 33 ASN HB2 H 2.76 . 2 - 175 33 ASN HB3 H 3.05 . 2 - 176 33 ASN HD21 H 6.96 . 2 - 177 33 ASN HD22 H 7.22 . 2 - 178 34 LEU H H 8.55 . 1 - 179 34 LEU HA H 3.89 . 1 - 180 34 LEU HB2 H 2.12 . 1 - 181 34 LEU HB3 H 2.12 . 1 - 182 34 LEU HG H 1.56 . 1 - 183 34 LEU HD1 H 0.93 . 1 - 184 34 LEU HD2 H 0.93 . 1 - 185 35 HIS H H 8.27 . 1 - 186 35 HIS HA H 4.31 . 1 - 187 35 HIS HB2 H 3.05 . 2 - 188 35 HIS HB3 H 3.37 . 2 - 189 35 HIS HD2 H 7.22 . 1 - 190 35 HIS HE1 H 8.48 . 1 - 191 36 ASN H H 7.98 . 1 - 192 36 ASN HA H 4.40 . 1 - 193 36 ASN HB2 H 2.93 . 2 - 194 36 ASN HB3 H 3.00 . 2 - 195 36 ASN HD21 H 6.94 . 2 - 196 36 ASN HD22 H 7.72 . 2 - 197 37 GLN H H 7.95 . 1 - 198 37 GLN HA H 4.29 . 1 - 199 37 GLN HB2 H 1.97 . 2 - 200 37 GLN HB3 H 2.17 . 2 - 201 37 GLN HG2 H 2.46 . 2 - 202 37 GLN HG3 H 2.61 . 2 - 203 37 GLN HE21 H 6.89 . 2 - 204 37 GLN HE22 H 7.38 . 2 - 205 38 ALA H H 7.87 . 1 - 206 38 ALA HA H 4.59 . 1 - 207 38 ALA HB H 1.15 . 1 - 208 39 ARG H H 8.25 . 1 - 209 39 ARG HA H 4.37 . 1 - 210 39 ARG HB2 H 1.78 . 2 - 211 39 ARG HB3 H 1.87 . 2 - 212 39 ARG HG2 H 1.52 . 2 - 213 39 ARG HG3 H 1.59 . 2 - 214 39 ARG HD2 H 3.20 . 1 - 215 39 ARG HD3 H 3.20 . 1 - 216 39 ARG HE H 7.04 . 1 - 217 40 SER H H 8.78 . 1 - 218 40 SER HA H 4.55 . 1 - 219 40 SER HB2 H 4.05 . 2 - 220 40 SER HB3 H 4.29 . 2 - 221 41 GLN H H 9.12 . 1 - 222 41 GLN HA H 3.86 . 1 - 223 41 GLN HB2 H 2.16 . 1 - 224 41 GLN HB3 H 2.16 . 1 - 225 41 GLN HG2 H 2.31 . 2 - 226 41 GLN HG3 H 2.50 . 2 - 227 41 GLN HE21 H 6.84 . 2 - 228 41 GLN HE22 H 7.78 . 2 - 229 42 SER H H 8.52 . 1 - 230 42 SER HA H 4.17 . 1 - 231 42 SER HB2 H 3.86 . 2 - 232 42 SER HB3 H 3.90 . 2 - 233 43 ASP H H 7.85 . 1 - 234 43 ASP HA H 4.50 . 1 - 235 43 ASP HB2 H 2.42 . 2 - 236 43 ASP HB3 H 2.85 . 2 - 237 44 ARG H H 8.59 . 1 - 238 44 ARG HA H 3.93 . 1 - 239 44 ARG HB2 H 1.92 . 2 - 240 44 ARG HB3 H 2.05 . 2 - 241 44 ARG HG2 H 1.59 . 2 - 242 44 ARG HG3 H 1.70 . 2 - 243 44 ARG HD2 H 3.19 . 2 - 244 44 ARG HD3 H 3.43 . 2 - 245 44 ARG HE H 8.43 . 1 - 246 44 ARG HH11 H 6.91 . 1 - 247 44 ARG HH12 H 6.91 . 1 - 248 45 GLN H H 8.30 . 1 - 249 45 GLN HA H 3.83 . 1 - 250 45 GLN HB2 H 2.00 . 2 - 251 45 GLN HB3 H 2.14 . 2 - 252 45 GLN HG2 H 2.56 . 1 - 253 45 GLN HG3 H 2.56 . 1 - 254 45 GLN HE21 H 6.96 . 2 - 255 45 GLN HE22 H 7.68 . 2 - 256 46 SER H H 8.16 . 1 - 257 46 SER HA H 4.33 . 1 - 258 46 SER HB2 H 3.99 . 2 - 259 46 SER HB3 H 4.11 . 2 - 260 47 ALA H H 8.65 . 1 - 261 47 ALA HA H 3.76 . 1 - 262 47 ALA HB H 1.40 . 1 - 263 48 CYS H H 8.00 . 1 - 264 48 CYS HB2 H 2.69 . 2 - 265 49 ASN H H 8.27 . 1 - 266 49 ASN HA H 4.48 . 1 - 267 49 ASN HB2 H 2.76 . 2 - 268 49 ASN HB3 H 2.88 . 2 - 269 49 ASN HD21 H 7.12 . 2 - 270 49 ASN HD22 H 7.29 . 2 - 271 50 CYS H H 8.66 . 1 - 272 50 CYS HA H 4.56 . 1 - 273 50 CYS HB2 H 3.21 . 2 - 274 50 CYS HB3 H 2.99 . 2 - 275 51 LEU H H 8.39 . 1 - 276 51 LEU HA H 3.99 . 1 - 277 51 LEU HB2 H 1.84 . 2 - 278 51 LEU HB3 H 2.09 . 2 - 279 51 LEU HG H 1.56 . 1 - 280 51 LEU HD1 H 0.71 . 2 - 281 51 LEU HD2 H 0.78 . 2 - 282 52 LYS H H 8.38 . 1 - 283 52 LYS HA H 4.17 . 1 - 284 52 LYS HB2 H 1.96 . 2 - 285 52 LYS HB3 H 2.05 . 2 - 286 52 LYS HG2 H 1.38 . 2 - 287 52 LYS HG3 H 1.85 . 2 - 288 52 LYS HD2 H 1.90 . 1 - 289 52 LYS HD3 H 1.90 . 1 - 290 52 LYS HE2 H 3.12 . 1 - 291 52 LYS HE3 H 3.12 . 1 - 292 53 GLY H H 7.81 . 1 - 293 53 GLY HA2 H 3.82 . 2 - 294 53 GLY HA3 H 3.95 . 2 - 295 54 ILE H H 7.81 . 1 - 296 54 ILE HA H 3.73 . 1 - 297 54 ILE HB H 1.90 . 1 - 298 54 ILE HG2 H 0.83 . 1 - 299 54 ILE HG12 H 1.11 . 2 - 300 54 ILE HG13 H 1.76 . 2 - 301 54 ILE HD1 H 0.77 . 1 - 302 55 ALA H H 8.12 . 1 - 303 55 ALA HA H 4.47 . 1 - 304 55 ALA HB H 1.40 . 1 - 305 56 ARG H H 7.68 . 1 - 306 56 ARG HA H 3.99 . 1 - 307 56 ARG HB2 H 1.94 . 1 - 308 56 ARG HB3 H 1.94 . 1 - 309 56 ARG HG2 H 1.75 . 1 - 310 56 ARG HG3 H 1.75 . 1 - 311 56 ARG HD2 H 3.25 . 1 - 312 56 ARG HD3 H 3.25 . 1 - 313 56 ARG HE H 7.29 . 1 - 314 57 GLY H H 7.54 . 1 - 315 57 GLY HA2 H 4.26 . 2 - 316 57 GLY HA3 H 3.77 . 2 - 317 58 ILE H H 7.25 . 1 - 318 58 ILE HA H 4.13 . 1 - 319 58 ILE HB H 1.95 . 1 - 320 58 ILE HG2 H 0.78 . 1 - 321 58 ILE HG12 H 1.14 . 2 - 322 58 ILE HG13 H 1.65 . 2 - 323 58 ILE HD1 H 0.71 . 1 - 324 59 HIS H H 8.71 . 1 - 325 59 HIS HA H 4.58 . 1 - 326 59 HIS HB2 H 3.20 . 1 - 327 59 HIS HB3 H 3.20 . 1 - 328 59 HIS HD2 H 7.32 . 1 - 329 59 HIS HE1 H 8.59 . 1 - 330 60 ASN H H 8.63 . 1 - 331 60 ASN HA H 4.48 . 1 - 332 60 ASN HB2 H 2.79 . 2 - 333 60 ASN HB3 H 2.87 . 2 - 334 60 ASN HD21 H 6.78 . 2 - 335 60 ASN HD22 H 7.50 . 2 - 336 61 LEU H H 7.54 . 1 - 337 61 LEU HA H 3.84 . 1 - 338 61 LEU HB2 H 1.49 . 2 - 339 61 LEU HB3 H 1.73 . 2 - 340 61 LEU HG H 1.39 . 1 - 341 61 LEU HD1 H 0.78 . 2 - 342 61 LEU HD2 H 0.87 . 2 - 343 62 ASN H H 8.99 . 1 - 344 62 ASN HA H 4.78 . 1 - 345 62 ASN HB2 H 2.48 . 2 - 346 62 ASN HB3 H 2.82 . 2 - 347 62 ASN HD21 H 7.47 . 2 - 348 62 ASN HD22 H 6.85 . 2 - 349 63 GLU H H 8.71 . 1 - 350 63 GLU HA H 3.87 . 1 - 351 63 GLU HB2 H 2.08 . 2 - 352 63 GLU HB3 H 1.99 . 2 - 353 63 GLU HG2 H 2.27 . 2 - 354 63 GLU HG3 H 2.34 . 2 - 355 64 ASP H H 8.06 . 1 - 356 64 ASP HA H 4.37 . 1 - 357 64 ASP HB2 H 2.67 . 2 - 358 64 ASP HB3 H 2.79 . 2 - 359 65 ASN H H 8.19 . 1 - 360 65 ASN HA H 4.14 . 1 - 361 65 ASN HB2 H 1.10 . 2 - 362 65 ASN HB3 H 2.41 . 2 - 363 65 ASN HD21 H 6.78 . 2 - 364 65 ASN HD22 H 6.93 . 2 - 365 66 ALA H H 8.15 . 1 - 366 66 ALA HA H 3.87 . 1 - 367 66 ALA HB H 0.98 . 1 - 368 67 ARG H H 8.38 . 1 - 369 67 ARG HA H 4.06 . 1 - 370 67 ARG HB2 H 1.95 . 2 - 371 67 ARG HB3 H 2.06 . 2 - 372 67 ARG HG2 H 1.86 . 2 - 373 67 ARG HG3 H 1.75 . 2 - 374 67 ARG HD2 H 3.24 . 1 - 375 67 ARG HD3 H 3.24 . 1 - 376 67 ARG HE H 7.38 . 1 - 377 67 ARG HH11 H 8.76 . 1 - 378 67 ARG HH12 H 8.76 . 1 - 379 68 SER H H 7.70 . 1 - 380 68 SER HA H 4.49 . 1 - 381 68 SER HB2 H 4.08 . 2 - 382 68 SER HB3 H 4.33 . 2 - 383 69 ILE H H 7.38 . 1 - 384 69 ILE HA H 3.79 . 1 - 385 69 ILE HB H 2.17 . 1 - 386 69 ILE HG2 H 0.98 . 1 - 387 69 ILE HG12 H 0.99 . 2 - 388 69 ILE HG13 H 2.50 . 2 - 389 69 ILE HD1 H 1.11 . 1 - 390 70 PRO HA H 4.29 . 1 - 391 70 PRO HB2 H 2.16 . 1 - 392 70 PRO HB3 H 2.16 . 1 - 393 70 PRO HG2 H 1.74 . 2 - 394 70 PRO HG3 H 2.31 . 2 - 395 70 PRO HD2 H 3.75 . 1 - 396 70 PRO HD3 H 3.75 . 1 - 397 71 PRO HA H 4.39 . 1 - 398 71 PRO HB2 H 1.98 . 2 - 399 71 PRO HB3 H 2.27 . 2 - 400 71 PRO HG2 H 2.15 . 2 - 401 71 PRO HG3 H 2.25 . 2 - 402 71 PRO HD2 H 3.58 . 2 - 403 71 PRO HD3 H 3.65 . 2 - 404 72 LYS H H 8.13 . 1 - 405 72 LYS HA H 4.13 . 1 - 406 72 LYS HB2 H 1.93 . 1 - 407 72 LYS HB3 H 1.93 . 1 - 408 72 LYS HG2 H 1.50 . 2 - 409 72 LYS HG3 H 1.75 . 2 - 410 72 LYS HD2 H 1.64 . 1 - 411 72 LYS HD3 H 1.64 . 1 - 412 72 LYS HE2 H 3.04 . 2 - 413 72 LYS HE3 H 3.10 . 2 - 414 73 CYS H H 8.24 . 1 - 415 73 CYS HA H 4.85 . 1 - 416 73 CYS HB2 H 2.82 . 2 - 417 73 CYS HB3 H 2.98 . 2 - 418 74 GLY H H 7.91 . 1 - 419 74 GLY HA2 H 3.80 . 2 - 420 74 GLY HA3 H 3.98 . 2 - 421 75 VAL H H 8.12 . 1 - 422 75 VAL HA H 4.08 . 1 - 423 75 VAL HB H 1.54 . 1 - 424 75 VAL HG1 H 0.55 . 2 - 425 75 VAL HG2 H 0.66 . 2 - 426 76 ASN H H 8.47 . 1 - 427 76 ASN HA H 4.59 . 1 - 428 76 ASN HB2 H 2.57 . 2 - 429 76 ASN HB3 H 2.74 . 2 - 430 76 ASN HD21 H 6.80 . 2 - 431 76 ASN HD22 H 7.45 . 2 - 432 77 LEU H H 8.81 . 1 - 433 77 LEU HA H 4.56 . 1 - 434 77 LEU HB2 H 1.06 . 1 - 435 77 LEU HB3 H 1.06 . 1 - 436 77 LEU HD1 H 0.65 . 2 - 437 77 LEU HD2 H 0.78 . 2 - 438 78 PRO HA H 4.63 . 1 - 439 78 PRO HB2 H 2.22 . 2 - 440 78 PRO HB3 H 2.16 . 2 - 441 78 PRO HG2 H 1.93 . 2 - 442 78 PRO HG3 H 2.32 . 2 - 443 78 PRO HD2 H 3.37 . 2 - 444 78 PRO HD3 H 3.87 . 2 - 445 79 TYR H H 6.63 . 1 - 446 79 TYR HA H 4.74 . 1 - 447 79 TYR HB2 H 3.08 . 1 - 448 79 TYR HB3 H 3.08 . 1 - 449 79 TYR HD1 H 6.74 . 1 - 450 79 TYR HD2 H 6.74 . 1 - 451 79 TYR HE1 H 6.63 . 1 - 452 79 TYR HE2 H 6.63 . 1 - 453 80 THR H H 8.12 . 1 - 454 80 THR HA H 4.62 . 1 - 455 80 THR HB H 4.33 . 1 - 456 80 THR HG2 H 1.32 . 1 - 457 81 ILE H H 8.68 . 1 - 458 81 ILE HA H 3.85 . 1 - 459 81 ILE HD1 H 0.84 . 1 - 460 82 SER H H 6.98 . 1 - 461 82 SER HA H 4.55 . 1 - 462 82 SER HB2 H 3.92 . 1 - 463 82 SER HB3 H 3.92 . 1 - 464 83 LEU H H 9.03 . 1 - 465 83 LEU HA H 4.30 . 1 - 466 83 LEU HB2 H 1.60 . 2 - 467 83 LEU HB3 H 1.67 . 2 - 468 83 LEU HG H 1.61 . 1 - 469 83 LEU HD1 H 0.85 . 2 - 470 83 LEU HD2 H 0.92 . 2 - 471 84 ASN H H 8.28 . 1 - 472 84 ASN HA H 4.86 . 1 - 473 84 ASN HB2 H 2.56 . 2 - 474 84 ASN HB3 H 2.88 . 2 - 475 84 ASN HD21 H 6.86 . 2 - 476 84 ASN HD22 H 7.52 . 2 - 477 85 ILE H H 7.20 . 1 - 478 85 ILE HA H 4.08 . 1 - 479 85 ILE HB H 1.83 . 1 - 480 85 ILE HG2 H 0.89 . 1 - 481 85 ILE HG12 H 1.11 . 2 - 482 85 ILE HG13 H 1.43 . 2 - 483 85 ILE HD1 H 0.78 . 1 - 484 86 ASP H H 8.31 . 1 - 485 86 ASP HA H 4.77 . 1 - 486 86 ASP HB2 H 2.57 . 2 - 487 86 ASP HB3 H 2.88 . 2 - 488 87 CYS H H 8.60 . 1 - 489 87 CYS HA H 4.66 . 1 - 490 87 CYS HB2 H 2.86 . 2 - 491 87 CYS HB3 H 3.31 . 2 - 492 88 SER H H 8.60 . 1 - 493 88 SER HA H 4.33 . 1 - 494 88 SER HB2 H 3.92 . 2 - 495 88 SER HB3 H 4.03 . 2 - 496 89 ARG H H 7.47 . 1 - 497 89 ARG HA H 4.58 . 1 - 498 89 ARG HB2 H 1.66 . 2 - 499 89 ARG HB3 H 2.14 . 2 - 500 89 ARG HG2 H 1.52 . 2 - 501 89 ARG HG3 H 1.65 . 2 - 502 89 ARG HD2 H 3.18 . 1 - 503 89 ARG HD3 H 3.18 . 1 - 504 89 ARG HE H 7.12 . 1 - 505 90 VAL H H 6.76 . 1 - 506 90 VAL HA H 4.20 . 1 - 507 90 VAL HB H 2.33 . 1 - 508 90 VAL HG1 H 0.90 . 1 - 509 90 VAL HG2 H 0.90 . 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr4396.str.corr b/train_model/shifts/bmr4396.str.corr deleted file mode 100644 index 76613e6..0000000 --- a/train_model/shifts/bmr4396.str.corr +++ /dev/null @@ -1,1389 +0,0 @@ -data_4396 - -#Corrected using PDB structure: 2H9EC -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 9 N HA 3.73 5.08 -# 30 E HA 4.31 3.51 -# 65 V HA 5.14 4.44 -# 71 E HA 4.23 3.36 -# 78 I HA 4.04 4.87 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.01 N/A N/A N/A 0.46 0.05 -# -#bmr4396.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr4396.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A +0.46 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.05 N/A N/A N/A +/-0.69 +/-0.13 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.616 N/A N/A N/A 0.623 0.292 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.170 N/A N/A N/A 2.455 0.447 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Anticoagulant protein from the nematode Ancylostoma caninum -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Duggan Brendan M. . - 2 Dyson H. Jane . - 3 Wright Peter E. . - - stop_ - - _BMRB_accession_number 4396 - _BMRB_flat_file_name bmr4396.str - _Entry_type new - _Submission_date 1999-09-09 - _Accession_date 1999-09-09 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - coupling_constants 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 463 - '13C chemical shifts' 22 - '15N chemical shifts' 85 - 'coupling constants' 76 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Inherent flexibility in a potent inhibitor of blood coagulation, recombinant -nematode anticoagulant protein c2 -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code 99435967 - _PubMed_ID 10504384 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Duggan Brendan M. . - 2 Dyson H. Jane . - 3 Wright Peter E. . - - stop_ - - _Journal_abbreviation 'Eur. J. Biochem.' - _Journal_name_full . - _Journal_volume 265 - _Journal_issue . - _Page_first 539 - _Page_last 548 - _Year 1999 - - loop_ - _Keyword - - anticoagulant - "protease inhibitor" - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_NAPc2 - _Saveframe_category molecular_system - - _Mol_system_name "Nematode Anticoagulant Protein c2" - _Abbreviation_common NAPc2 - - loop_ - _Mol_system_component_name - _Mol_label - - NAPc2 $NAPc2 - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'all disulfide bound' - - loop_ - _Biological_function - - "protease inhibitor" - anticoagulant - - stop_ - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1COUA " Chain A, Anticoagulant Protein From The Nematode Ancylostoma Caninum" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_NAPc2 - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "Nematode Anticoagulant Protein c2" - _Abbreviation_common NAPc2 - _Molecular_mass 9643 - _Mol_thiol_state 'all disulfide bound' - - ############################## - # Polymer residue sequence # - ############################## - - _Sequence_citation_label $ref_4 - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 85 - _Mol_residue_sequence -; -KATMQCGENEKYDSCGSKEC -DKKCKYDGVEEEDDEEPNVP -CLVRVCHQDCVCEEGFYRNK -DDKCVSAEDCELDNMDFIYP -GTRNP -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 LYS 2 ALA 3 THR 4 MET 5 GLN - 6 CYS 7 GLY 8 GLU 9 ASN 10 GLU - 11 LYS 12 TYR 13 ASP 14 SER 15 CYS - 16 GLY 17 SER 18 LYS 19 GLU 20 CYS - 21 ASP 22 LYS 23 LYS 24 CYS 25 LYS - 26 TYR 27 ASP 28 GLY 29 VAL 30 GLU - 31 GLU 32 GLU 33 ASP 34 ASP 35 GLU - 36 GLU 37 PRO 38 ASN 39 VAL 40 PRO - 41 CYS 42 LEU 43 VAL 44 ARG 45 VAL - 46 CYS 47 HIS 48 GLN 49 ASP 50 CYS - 51 VAL 52 CYS 53 GLU 54 GLU 55 GLY - 56 PHE 57 TYR 58 ARG 59 ASN 60 LYS - 61 ASP 62 ASP 63 LYS 64 CYS 65 VAL - 66 SER 67 ALA 68 GLU 69 ASP 70 CYS - 71 GLU 72 LEU 73 ASP 74 ASN 75 MET - 76 ASP 77 PHE 78 ILE 79 TYR 80 PRO - 81 GLY 82 THR 83 ARG 84 ASN 85 PRO - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1COU "A Chain A, Anticoagulant Protein From TheNematode Ancylostoma Caninum" 100.00 85 100 100 4e-49 - GenBank AAC47080.1 "anti-coagulant protein C2 precursor" 93.41 91 100 100 2e-48 - PRF 2208501A "anticoagulant protein:ISOTYPE=C2" 93.41 91 100 100 2e-48 - - stop_ - -save_ - - - ######################################## - # Molecular bond linkage definitions # - ######################################## - -save_crosslink_bonds - _Saveframe_category crosslink_bonds - - - loop_ - _Bond_order - _Bond_type - _Atom_one_mol_system_component_name - _Atom_one_residue_seq_code - _Atom_one_atom_name - _Atom_two_mol_system_component_name - _Atom_two_residue_seq_code - _Atom_two_atom_name - - single disulfide NAPc2 6 SG NAPc2 50 SG - single disulfide NAPc2 15 SG NAPc2 46 SG - single disulfide NAPc2 20 SG NAPc2 41 SG - single disulfide NAPc2 24 SG NAPc2 70 SG - single disulfide NAPc2 52 SG NAPc2 64 SG - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $NAPc2 "dog hookworm" 29170 Eukaryota Metazoa Ancylostoma caninum - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $NAPc2 'recombinant technology' "Pichia pastoris" Pichia pastoris GS115 pYAM7SP8 - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details -; -The 15N label is around 50-60% -; - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $NAPc2 2.0 mM "[U-55% 15N]" - 'sodium chloride' 50 mM . - DSS 20 uM . - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_Felix - _Saveframe_category software - - _Name Felix - _Version "95 and 97" - - loop_ - _Task - - "data processing and analysis" - - stop_ - -save_ - - -save_Dyana - _Saveframe_category software - - _Name Dyana - _Version 1.5 - - loop_ - _Task - - "molecular dynamics" - - stop_ - - _Citation_label $ref_22 - -save_ - - -save_Amber - _Saveframe_category software - - _Name Amber - _Version 5.1 - - loop_ - _Task - - "molecular dynamics" - - stop_ - -save_ - - -save_Procheck-NMR - _Saveframe_category software - - _Name Procheck-NMR - _Version 3.4.4 - - loop_ - _Task - - "structure analysis" - - stop_ - - _Citation_label $ref_24 - -save_ - - -save_SANE - _Saveframe_category software - - _Name SANE - _Version 1 - - loop_ - _Task - - "In-house software: automated NOESY assignment and restraint generation" - - stop_ - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model AMX - _Field_strength 500 - -save_ - - -save_NMR_spectrometer2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model AMX - _Field_strength 600 - -save_ - - -save_NMR_spectrometer3 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DMX - _Field_strength 750 - -save_ - - -save_NMR_spectrometer4 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DMX - _Field_strength 500 - -save_ - - -save_NMR_spectrometer5 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DMX - _Field_strength 600 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Details -; -NOESY -DQ-COSY -15N HSQC -15N NOESY-HSQC -15N TOCSY-HSQC -15N HSQC-NOESY-HSQ -HNHA -13C HSQC -15N {1H} NOE -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_cond_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 4.5 0.05 n/a - temperature 298 1 K - 'ionic strength' 0.05 0.01 M - pressure 1 . atm - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 - DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 - DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chem_shift_set_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_cond_1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name NAPc2 - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 LYS HA H 3.99 . . - 2 1 LYS HB2 H 1.89 . . - 3 1 LYS HB3 H 1.89 . . - 4 1 LYS HG2 H 1.44 . . - 5 1 LYS HG3 H 1.44 . . - 6 2 ALA N N 128.20 . . - 7 2 ALA CB C 19.30 . . - 8 2 ALA H H 8.71 . . - 9 2 ALA HA H 4.39 . . - 10 2 ALA HB H 1.36 . . - 11 3 THR N N 115.64 . . - 12 3 THR CG2 C 21.50 . . - 13 3 THR H H 8.12 . . - 14 3 THR HA H 4.16 . . - 15 3 THR HB H 3.99 . . - 16 3 THR HG2 H 1.11 . . - 17 4 MET N N 123.27 . . - 18 4 MET CE C 17.10 . . - 19 4 MET H H 7.74 . . - 20 4 MET HA H 4.30 . . - 21 4 MET HB2 H 1.91 . . - 22 4 MET HB3 H 1.83 . . - 23 4 MET HG2 H 2.37 . . - 24 4 MET HG3 H 2.32 . . - 25 4 MET HE H 2.08 . . - 26 5 GLN N N 123.79 . . - 27 5 GLN NE2 N 113.70 . . - 28 5 GLN H H 8.36 . . - 29 5 GLN HA H 4.37 . . - 30 5 GLN HB2 H 2.06 . . - 31 5 GLN HB3 H 1.94 . . - 32 5 GLN HG2 H 2.33 . . - 33 5 GLN HG3 H 2.33 . . - 34 5 GLN HE21 H 7.49 . . - 35 5 GLN HE22 H 6.78 . . - 36 6 CYS N N 123.21 . . - 37 6 CYS H H 8.52 . . - 38 6 CYS HA H 5.05 . . - 39 6 CYS HB2 H 3.37 . . - 40 6 CYS HB3 H 2.64 . . - 41 7 GLY N N 110.19 . . - 42 7 GLY H H 8.44 . . - 43 7 GLY HA2 H 4.36 . . - 44 7 GLY HA3 H 3.58 . . - 45 8 GLU N N 121.52 . . - 46 8 GLU H H 8.30 . . - 47 8 GLU HA H 3.93 . . - 48 8 GLU HB2 H 1.93 . . - 49 8 GLU HB3 H 1.93 . . - 50 8 GLU HG2 H 2.33 . . - 51 8 GLU HG3 H 2.33 . . - 52 9 ASN N N 118.97 . . - 53 9 ASN ND2 N 116.19 . . - 54 9 ASN H H 8.94 . . - 55 9 ASN HA H 3.73 . . - 56 9 ASN HB2 H 2.65 . . - 57 9 ASN HB3 H 1.25 . . - 58 9 ASN HD21 H 7.35 . . - 59 9 ASN HD22 H 6.84 . . - 60 10 GLU N N 114.86 . . - 61 10 GLU H H 7.19 . . - 62 10 GLU HA H 5.15 . . - 63 10 GLU HB2 H 1.94 . . - 64 10 GLU HB3 H 1.61 . . - 65 10 GLU HG2 H 2.13 . . - 66 10 GLU HG3 H 2.07 . . - 67 11 LYS N N 119.68 . . - 68 11 LYS CG C 23.80 . . - 69 11 LYS H H 9.52 . . - 70 11 LYS HA H 4.69 . . - 71 11 LYS HB2 H 1.71 . . - 72 11 LYS HG2 H 1.18 . . - 73 11 LYS HD2 H 1.64 . . - 74 11 LYS HD3 H 1.64 . . - 75 12 TYR N N 124.95 . . - 76 12 TYR H H 8.59 . . - 77 12 TYR HA H 4.62 . . - 78 12 TYR HB2 H 3.07 . . - 79 12 TYR HB3 H 2.78 . . - 80 12 TYR HD1 H 6.92 . . - 81 12 TYR HD2 H 6.92 . . - 82 12 TYR HE1 H 6.69 . . - 83 12 TYR HE2 H 6.69 . . - 84 13 ASP N N 130.96 . . - 85 13 ASP H H 8.45 . . - 86 13 ASP HA H 4.59 . . - 87 13 ASP HB2 H 2.51 . . - 88 13 ASP HB3 H 2.23 . . - 89 14 SER N N 120.66 . . - 90 14 SER H H 8.36 . . - 91 14 SER HA H 4.59 . . - 92 14 SER HB2 H 4.04 . . - 93 14 SER HB3 H 3.91 . . - 94 15 CYS N N 125.31 . . - 95 15 CYS H H 8.65 . . - 96 15 CYS HA H 4.59 . . - 97 15 CYS HB2 H 3.42 . . - 98 15 CYS HB3 H 2.57 . . - 99 16 GLY N N 111.85 . . - 100 16 GLY H H 8.24 . . - 101 16 GLY HA2 H 4.39 . . - 102 16 GLY HA3 H 3.40 . . - 103 17 SER N N 111.63 . . - 104 17 SER H H 8.12 . . - 105 17 SER HA H 4.88 . . - 106 17 SER HB2 H 3.85 . . - 107 17 SER HB3 H 3.55 . . - 108 18 LYS N N 131.62 . . - 109 18 LYS H H 9.25 . . - 110 18 LYS HA H 4.16 . . - 111 18 LYS HB2 H 1.89 . . - 112 18 LYS HB3 H 1.75 . . - 113 18 LYS HG2 H 1.44 . . - 114 18 LYS HG3 H 1.44 . . - 115 18 LYS HD2 H 1.59 . . - 116 18 LYS HD3 H 1.59 . . - 117 19 GLU N N 120.73 . . - 118 19 GLU H H 8.55 . . - 119 19 GLU HA H 4.17 . . - 120 19 GLU HB2 H 2.10 . . - 121 19 GLU HB3 H 1.98 . . - 122 19 GLU HG2 H 2.39 . . - 123 19 GLU HG3 H 2.39 . . - 124 20 CYS N N 115.58 . . - 125 20 CYS H H 7.64 . . - 126 20 CYS HA H 4.78 . . - 127 20 CYS HB2 H 3.48 . . - 128 20 CYS HB3 H 3.11 . . - 129 21 ASP N N 123.58 . . - 130 21 ASP H H 7.48 . . - 131 21 ASP HA H 4.55 . . - 132 21 ASP HB2 H 2.80 . . - 133 21 ASP HB3 H 2.73 . . - 134 22 LYS N N 124.21 . . - 135 22 LYS H H 8.94 . . - 136 22 LYS HA H 4.35 . . - 137 22 LYS HB2 H 1.95 . . - 138 22 LYS HB3 H 1.95 . . - 139 22 LYS HG2 H 1.56 . . - 140 22 LYS HG3 H 1.56 . . - 141 22 LYS HD2 H 1.70 . . - 142 22 LYS HD3 H 1.70 . . - 143 23 LYS N N 122.52 . . - 144 23 LYS H H 8.59 . . - 145 23 LYS HA H 4.98 . . - 146 23 LYS HB2 H 2.10 . . - 147 23 LYS HB3 H 2.10 . . - 148 23 LYS HG2 H 1.56 . . - 149 23 LYS HG3 H 1.56 . . - 150 23 LYS HD2 H 1.70 . . - 151 23 LYS HD3 H 1.70 . . - 152 24 CYS N N 120.59 . . - 153 24 CYS H H 8.40 . . - 154 24 CYS HA H 4.08 . . - 155 24 CYS HB2 H 2.72 . . - 156 24 CYS HB3 H 2.64 . . - 157 25 LYS HA H 4.20 . . - 158 25 LYS HB2 H 2.10 . . - 159 25 LYS HB3 H 1.98 . . - 160 25 LYS HG2 H 1.24 . . - 161 25 LYS HG3 H 1.24 . . - 162 25 LYS HD2 H 1.61 . . - 163 25 LYS HD3 H 1.61 . . - 164 26 TYR N N 122.55 . . - 165 26 TYR H H 8.22 . . - 166 26 TYR HA H 4.62 . . - 167 26 TYR HB2 H 3.17 . . - 168 26 TYR HB3 H 2.78 . . - 169 26 TYR HD1 H 7.05 . . - 170 26 TYR HD2 H 7.05 . . - 171 26 TYR HE1 H 6.84 . . - 172 26 TYR HE2 H 6.84 . . - 173 27 ASP N N 121.56 . . - 174 27 ASP H H 8.24 . . - 175 27 ASP HA H 4.59 . . - 176 27 ASP HB2 H 2.72 . . - 177 27 ASP HB3 H 2.72 . . - 178 28 GLY N N 109.90 . . - 179 28 GLY H H 8.10 . . - 180 28 GLY HA2 H 4.01 . . - 181 28 GLY HA3 H 3.85 . . - 182 29 VAL N N 120.17 . . - 183 29 VAL H H 7.85 . . - 184 29 VAL HA H 4.10 . . - 185 29 VAL HB H 2.10 . . - 186 29 VAL HG1 H 0.90 . . - 187 29 VAL HG2 H 0.90 . . - 188 30 GLU N N 124.51 . . - 189 30 GLU H H 8.47 . . - 190 30 GLU HA H 4.32 . . - 191 30 GLU HB2 H 2.10 . . - 192 30 GLU HB3 H 1.98 . . - 193 30 GLU HG2 H 2.34 . . - 194 30 GLU HG3 H 2.34 . . - 195 31 GLU N N 122.51 . . - 196 31 GLU H H 8.32 . . - 197 31 GLU HA H 4.32 . . - 198 31 GLU HB2 H 2.10 . . - 199 31 GLU HB3 H 1.98 . . - 200 31 GLU HG2 H 2.37 . . - 201 31 GLU HG3 H 2.37 . . - 202 32 GLU N N 122.35 . . - 203 32 GLU H H 8.36 . . - 204 32 GLU HA H 4.32 . . - 205 32 GLU HB2 H 2.10 . . - 206 32 GLU HB3 H 1.98 . . - 207 32 GLU HG2 H 2.39 . . - 208 32 GLU HG3 H 2.39 . . - 209 33 ASP N N 121.51 . . - 210 33 ASP H H 8.41 . . - 211 33 ASP HA H 4.65 . . - 212 33 ASP HB2 H 2.84 . . - 213 33 ASP HB3 H 2.76 . . - 214 34 ASP N N 120.99 . . - 215 34 ASP H H 8.28 . . - 216 34 ASP HA H 4.65 . . - 217 34 ASP HB2 H 2.84 . . - 218 34 ASP HB3 H 2.76 . . - 219 35 GLU N N 120.97 . . - 220 35 GLU H H 8.19 . . - 221 35 GLU HA H 4.34 . . - 222 35 GLU HB2 H 2.14 . . - 223 35 GLU HB3 H 1.99 . . - 224 35 GLU HG2 H 2.41 . . - 225 35 GLU HG3 H 2.41 . . - 226 36 GLU N N 122.91 . . - 227 36 GLU H H 8.16 . . - 228 36 GLU HA H 4.65 . . - 229 36 GLU HB2 H 2.13 . . - 230 36 GLU HB3 H 1.95 . . - 231 36 GLU HG2 H 2.43 . . - 232 36 GLU HG3 H 2.43 . . - 233 37 PRO CD C 50.80 . . - 234 37 PRO HA H 4.40 . . - 235 37 PRO HB2 H 2.29 . . - 236 37 PRO HB3 H 2.02 . . - 237 37 PRO HG2 H 1.90 . . - 238 37 PRO HG3 H 1.90 . . - 239 37 PRO HD2 H 3.76 . . - 240 37 PRO HD3 H 3.69 . . - 241 38 ASN N N 120.15 . . - 242 38 ASN ND2 N 113.70 . . - 243 38 ASN H H 8.54 . . - 244 38 ASN HA H 4.68 . . - 245 38 ASN HB2 H 2.84 . . - 246 38 ASN HB3 H 2.77 . . - 247 38 ASN HD21 H 7.60 . . - 248 38 ASN HD22 H 6.92 . . - 249 39 VAL N N 122.94 . . - 250 39 VAL H H 8.01 . . - 251 39 VAL HA H 4.39 . . - 252 39 VAL HB H 2.12 . . - 253 39 VAL HG1 H 0.95 . . - 254 39 VAL HG2 H 0.95 . . - 255 40 PRO HA H 4.37 . . - 256 40 PRO HB2 H 2.29 . . - 257 40 PRO HB3 H 2.09 . . - 258 40 PRO HG2 H 1.98 . . - 259 40 PRO HG3 H 1.82 . . - 260 40 PRO HD2 H 3.81 . . - 261 40 PRO HD3 H 3.69 . . - 262 41 CYS N N 121.59 . . - 263 41 CYS H H 8.44 . . - 264 41 CYS HA H 4.51 . . - 265 41 CYS HB2 H 3.19 . . - 266 41 CYS HB3 H 3.11 . . - 267 42 LEU N N 128.92 . . - 268 42 LEU CB C 42.60 . . - 269 42 LEU H H 8.44 . . - 270 42 LEU HA H 4.43 . . - 271 42 LEU HB2 H 1.63 . . - 272 42 LEU HB3 H 1.56 . . - 273 42 LEU HD1 H 0.89 . . - 274 42 LEU HD2 H 0.85 . . - 275 43 VAL N N 123.19 . . - 276 43 VAL H H 8.11 . . - 277 43 VAL HA H 4.08 . . - 278 43 VAL HB H 2.02 . . - 279 43 VAL HG1 H 0.88 . . - 280 43 VAL HG2 H 0.88 . . - 281 44 ARG N N 126.30 . . - 282 44 ARG H H 8.44 . . - 283 44 ARG HA H 4.24 . . - 284 44 ARG HB2 H 1.91 . . - 285 44 ARG HB3 H 1.79 . . - 286 44 ARG HG2 H 1.62 . . - 287 44 ARG HG3 H 1.62 . . - 288 44 ARG HD2 H 3.17 . . - 289 44 ARG HD3 H 3.17 . . - 290 45 VAL N N 119.93 . . - 291 45 VAL H H 7.60 . . - 292 45 VAL HA H 4.11 . . - 293 45 VAL HB H 1.92 . . - 294 45 VAL HG1 H 0.86 . . - 295 45 VAL HG2 H 0.86 . . - 296 46 CYS N N 124.49 . . - 297 46 CYS H H 8.63 . . - 298 46 CYS HA H 4.55 . . - 299 46 CYS HB2 H 3.11 . . - 300 46 CYS HB3 H 2.84 . . - 301 47 HIS HA H 4.85 . . - 302 47 HIS HB2 H 3.26 . . - 303 47 HIS HB3 H 3.26 . . - 304 47 HIS HD2 H 7.35 . . - 305 47 HIS HE1 H 8.70 . . - 306 48 GLN N N 121.12 . . - 307 48 GLN NE2 N 113.00 . . - 308 48 GLN H H 8.41 . . - 309 48 GLN HA H 4.85 . . - 310 48 GLN HB2 H 2.29 . . - 311 48 GLN HB3 H 2.10 . . - 312 48 GLN HG2 H 2.47 . . - 313 48 GLN HG3 H 2.47 . . - 314 48 GLN HE21 H 7.54 . . - 315 48 GLN HE22 H 6.88 . . - 316 49 ASP N N 123.95 . . - 317 49 ASP H H 8.55 . . - 318 49 ASP HA H 4.86 . . - 319 49 ASP HB2 H 2.49 . . - 320 49 ASP HB3 H 2.26 . . - 321 50 CYS N N 119.98 . . - 322 50 CYS H H 8.64 . . - 323 50 CYS HA H 5.21 . . - 324 50 CYS HB2 H 2.96 . . - 325 50 CYS HB3 H 2.84 . . - 326 51 VAL N N 116.66 . . - 327 51 VAL CG1 C 21.40 . . - 328 51 VAL H H 8.71 . . - 329 51 VAL HA H 4.67 . . - 330 51 VAL HB H 2.84 . . - 331 51 VAL HG1 H 0.76 . . - 332 51 VAL HG2 H 0.64 . . - 333 52 CYS N N 118.84 . . - 334 52 CYS H H 9.45 . . - 335 52 CYS HA H 4.91 . . - 336 52 CYS HB2 H 3.15 . . - 337 52 CYS HB3 H 2.65 . . - 338 53 GLU N N 121.67 . . - 339 53 GLU H H 8.33 . . - 340 53 GLU HA H 3.96 . . - 341 53 GLU HB2 H 1.66 . . - 342 53 GLU HB3 H 1.66 . . - 343 53 GLU HG2 H 2.10 . . - 344 53 GLU HG3 H 2.10 . . - 345 54 GLU N N 123.12 . . - 346 54 GLU H H 8.67 . . - 347 54 GLU HA H 4.05 . . - 348 54 GLU HB2 H 2.06 . . - 349 54 GLU HB3 H 1.99 . . - 350 54 GLU HG2 H 2.40 . . - 351 54 GLU HG3 H 2.40 . . - 352 55 GLY N N 113.93 . . - 353 55 GLY H H 8.51 . . - 354 55 GLY HA2 H 4.06 . . - 355 55 GLY HA3 H 3.45 . . - 356 56 PHE N N 118.67 . . - 357 56 PHE H H 7.74 . . - 358 56 PHE HA H 4.86 . . - 359 56 PHE HB2 H 3.04 . . - 360 56 PHE HB3 H 2.65 . . - 361 56 PHE HD1 H 6.73 . . - 362 56 PHE HD2 H 6.73 . . - 363 56 PHE HE1 H 7.19 . . - 364 56 PHE HE2 H 7.19 . . - 365 56 PHE HZ H 7.35 . . - 366 57 TYR N N 120.79 . . - 367 57 TYR H H 9.75 . . - 368 57 TYR HA H 4.56 . . - 369 57 TYR HB2 H 2.64 . . - 370 57 TYR HB3 H 2.53 . . - 371 57 TYR HD1 H 6.88 . . - 372 57 TYR HD2 H 6.88 . . - 373 57 TYR HE1 H 6.67 . . - 374 57 TYR HE2 H 6.67 . . - 375 58 ARG N N 120.56 . . - 376 58 ARG H H 9.25 . . - 377 58 ARG HA H 4.90 . . - 378 58 ARG HB2 H 2.10 . . - 379 58 ARG HB3 H 1.95 . . - 380 58 ARG HG2 H 1.87 . . - 381 58 ARG HG3 H 1.72 . . - 382 59 ASN N N 128.38 . . - 383 59 ASN ND2 N 113.60 . . - 384 59 ASN H H 9.29 . . - 385 59 ASN HA H 4.79 . . - 386 59 ASN HB2 H 4.34 . . - 387 59 ASN HB3 H 3.03 . . - 388 59 ASN HD21 H 7.74 . . - 389 59 ASN HD22 H 7.23 . . - 390 60 LYS N N 119.97 . . - 391 60 LYS H H 8.86 . . - 392 60 LYS HA H 4.17 . . - 393 60 LYS HB2 H 1.87 . . - 394 60 LYS HB3 H 1.78 . . - 395 60 LYS HG2 H 1.36 . . - 396 60 LYS HG3 H 1.36 . . - 397 60 LYS HD2 H 1.58 . . - 398 60 LYS HD3 H 1.58 . . - 399 61 ASP N N 119.97 . . - 400 61 ASP H H 7.46 . . - 401 61 ASP HA H 4.90 . . - 402 61 ASP HB2 H 3.00 . . - 403 61 ASP HB3 H 2.53 . . - 404 62 ASP N N 117.67 . . - 405 62 ASP CB C 39.10 . . - 406 62 ASP H H 8.51 . . - 407 62 ASP HA H 4.35 . . - 408 62 ASP HB2 H 3.30 . . - 409 62 ASP HB3 H 2.67 . . - 410 63 LYS N N 121.07 . . - 411 63 LYS H H 8.13 . . - 412 63 LYS HA H 4.58 . . - 413 63 LYS HB2 H 1.83 . . - 414 63 LYS HB3 H 1.83 . . - 415 63 LYS HG2 H 1.46 . . - 416 63 LYS HG3 H 1.35 . . - 417 63 LYS HD2 H 1.65 . . - 418 63 LYS HD3 H 1.65 . . - 419 64 CYS N N 122.92 . . - 420 64 CYS H H 9.22 . . - 421 64 CYS HA H 4.94 . . - 422 64 CYS HB2 H 2.99 . . - 423 64 CYS HB3 H 2.48 . . - 424 65 VAL N N 121.39 . . - 425 65 VAL CG2 C 18.60 . . - 426 65 VAL H H 10.07 . . - 427 65 VAL HA H 5.15 . . - 428 65 VAL HB H 2.61 . . - 429 65 VAL HG1 H 1.05 . . - 430 65 VAL HG2 H 0.94 . . - 431 66 SER N N 119.19 . . - 432 66 SER H H 9.25 . . - 433 66 SER HA H 4.24 . . - 434 66 SER HB2 H 3.96 . . - 435 66 SER HB3 H 3.96 . . - 436 67 ALA N N 122.82 . . - 437 67 ALA CA C 56.00 . . - 438 67 ALA CB C 18.10 . . - 439 67 ALA H H 8.94 . . - 440 67 ALA HA H 3.64 . . - 441 67 ALA HB H 1.32 . . - 442 68 GLU N N 117.24 . . - 443 68 GLU H H 8.51 . . - 444 68 GLU HA H 4.05 . . - 445 68 GLU HB2 H 2.06 . . - 446 68 GLU HB3 H 1.98 . . - 447 68 GLU HG2 H 2.46 . . - 448 68 GLU HG3 H 2.37 . . - 449 69 ASP N N 122.32 . . - 450 69 ASP H H 7.85 . . - 451 69 ASP HA H 4.67 . . - 452 69 ASP HB2 H 3.03 . . - 453 69 ASP HB3 H 2.76 . . - 454 70 CYS N N 122.93 . . - 455 70 CYS H H 8.28 . . - 456 70 CYS HA H 4.37 . . - 457 70 CYS HB2 H 3.21 . . - 458 70 CYS HB3 H 2.90 . . - 459 71 GLU N N 117.75 . . - 460 71 GLU H H 7.67 . . - 461 71 GLU HA H 4.24 . . - 462 71 GLU HB2 H 2.21 . . - 463 71 GLU HB3 H 2.10 . . - 464 71 GLU HG2 H 2.49 . . - 465 71 GLU HG3 H 2.49 . . - 466 72 LEU N N 120.25 . . - 467 72 LEU CB C 41.60 . . - 468 72 LEU H H 7.62 . . - 469 72 LEU HA H 4.22 . . - 470 72 LEU HB2 H 1.90 . . - 471 72 LEU HB3 H 1.65 . . - 472 72 LEU HG H 1.77 . . - 473 72 LEU HD1 H 0.96 . . - 474 72 LEU HD2 H 0.89 . . - 475 73 ASP N N 119.69 . . - 476 73 ASP H H 7.87 . . - 477 73 ASP HA H 4.57 . . - 478 73 ASP HB3 H 2.90 . . - 479 73 ASP HB2 H 2.78 . . - 480 74 ASN N N 118.68 . . - 481 74 ASN ND2 N 112.90 . . - 482 74 ASN H H 7.83 . . - 483 74 ASN HA H 4.67 . . - 484 74 ASN HB2 H 2.89 . . - 485 74 ASN HB3 H 2.67 . . - 486 74 ASN HD21 H 7.50 . . - 487 74 ASN HD22 H 6.72 . . - 488 75 MET N N 121.26 . . - 489 75 MET CE C 17.10 . . - 490 75 MET H H 8.08 . . - 491 75 MET HA H 4.41 . . - 492 75 MET HB2 H 2.06 . . - 493 75 MET HB3 H 1.97 . . - 494 75 MET HG2 H 2.51 . . - 495 75 MET HG3 H 2.51 . . - 496 75 MET HE H 2.08 . . - 497 76 ASP N N 120.56 . . - 498 76 ASP H H 8.21 . . - 499 76 ASP HA H 4.59 . . - 500 76 ASP HB2 H 2.72 . . - 501 76 ASP HB3 H 2.63 . . - 502 77 PHE N N 121.05 . . - 503 77 PHE H H 7.89 . . - 504 77 PHE HA H 4.52 . . - 505 77 PHE HB2 H 3.00 . . - 506 77 PHE HB3 H 3.00 . . - 507 77 PHE HD1 H 7.10 . . - 508 77 PHE HD2 H 7.10 . .3 - 509 77 PHE HE1 H 7.21 . . - 510 77 PHE HE2 H 7.21 . . - 511 77 PHE HZ H 7.32 . . - 512 78 ILE N N 123.66 . . - 513 78 ILE CB C 38.70 . . - 514 78 ILE CG1 C 27.10 . . - 515 78 ILE CG2 C 17.40 . . - 516 78 ILE CD1 C 12.70 . . - 517 78 ILE H H 7.74 . . - 518 78 ILE HA H 4.04 . . - 519 78 ILE HB H 1.67 . . - 520 78 ILE HG12 H 1.34 . . - 521 78 ILE HG13 H 1.06 . . - 522 78 ILE HG2 H 0.72 . . - 523 78 ILE HD1 H 0.78 . . - 524 79 TYR N N 126.74 . . - 525 79 TYR CA C 55.90 . . - 526 79 TYR H H 8.22 . . - 527 79 TYR HA H 4.74 . . - 528 79 TYR HB3 H 3.05 . . - 529 79 TYR HB2 H 2.89 . . - 530 79 TYR HD1 H 7.19 . . - 531 79 TYR HD2 H 7.19 . . - 532 79 TYR HE1 H 6.84 . . - 533 79 TYR HE2 H 6.84 . . - 534 80 PRO CD C 50.80 . . - 535 80 PRO HA H 4.40 . . - 536 80 PRO HB2 H 2.25 . . - 537 80 PRO HB3 H 1.98 . . - 538 80 PRO HD2 H 3.82 . . - 539 80 PRO HD3 H 3.54 . . - 540 81 GLY N N 109.90 . . - 541 81 GLY H H 8.05 . . - 542 81 GLY HA2 H 4.01 . . - 543 81 GLY HA3 H 3.97 . . - 544 82 THR N N 115.04 . . - 545 82 THR CG2 C 21.60 . . - 546 82 THR H H 7.99 . . - 547 82 THR HA H 4.34 . . - 548 82 THR HB H 4.20 . . - 549 82 THR HG2 H 1.23 . . - 550 83 ARG N N 124.73 . . - 551 83 ARG H H 8.36 . . - 552 83 ARG HA H 4.35 . . - 553 83 ARG HB2 H 1.83 . . - 554 83 ARG HB3 H 1.75 . . - 555 83 ARG HG2 H 1.59 . . - 556 83 ARG HG3 H 1.59 . . - 557 83 ARG HD2 H 3.14 . . - 558 83 ARG HD3 H 3.14 . . - 559 84 ASN N N 122.83 . . - 560 84 ASN CA C 51.50 . . - 561 84 ASN ND2 N 114.20 . . - 562 84 ASN H H 8.45 . . - 563 84 ASN HA H 4.96 . . - 564 84 ASN HB2 H 2.83 . . - 565 84 ASN HB3 H 2.64 . . - 566 84 ASN HD21 H 7.60 . . - 567 84 ASN HD22 H 6.90 . . - 568 85 PRO CD C 50.50 . . - 569 85 PRO HD2 H 3.73 . . - 570 85 PRO HD3 H 3.68 . . - - stop_ - -save_ - - - ######################## - # Coupling constants # - ######################## - -save_coupling_constants_set_1 - _Saveframe_category coupling_constants - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Spectrometer_frequency_1H 750 - _Mol_system_component_name NAPc2 - - loop_ - _Coupling_constant_code - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_name - _Coupling_constant_value - _Coupling_constant_value_error - - 3JHNHA 2 ALA H 2 ALA HA 5.24 0.1 - 3JHNHA 3 THR H 3 THR HA 7.13 0.1 - 3JHNHA 4 MET H 4 MET HA 6.23 0.1 - 3JHNHA 5 GLN H 5 GLN HA 7.44 0.1 - 3JHNHA 6 CYS H 6 CYS HA 7.53 0.1 - 3JHNHA 7 GLY H 7 GLY HA 6.62 0.1 - 3JHNHA 8 GLU H 8 GLU HA 2.69 0.1 - 3JHNHA 9 ASN H 9 ASN HA 6.37 0.1 - 3JHNHA 10 GLU H 10 GLU HA 8.14 0.1 - 3JHNHA 11 LYS H 11 LYS HA 8.11 0.1 - 3JHNHA 12 TYR H 12 TYR HA 3.99 0.1 - 3JHNHA 13 ASP H 13 ASP HA 8.67 0.1 - 3JHNHA 14 SER H 14 SER HA 3.90 0.1 - 3JHNHA 15 CYS H 15 CYS HA 6.40 0.1 - 3JHNHA 16 GLY H 16 GLY HA 6.69 0.1 - 3JHNHA 16 GLY H 16 GLY HA 1.82 0.1 - 3JHNHA 17 SER H 17 SER HA 6.38 0.1 - 3JHNHA 19 GLU H 19 GLU HA 5.50 0.1 - 3JHNHA 20 CYS H 20 CYS HA 3.18 0.1 - 3JHNHA 21 ASP H 21 ASP HA 4.13 0.1 - 3JHNHA 22 LYS H 22 LYS HA 5.26 0.1 - 3JHNHA 23 LYS H 23 LYS HA 7.53 0.1 - 3JHNHA 26 TYR H 26 TYR HA 7.30 0.1 - 3JHNHA 27 ASP H 27 ASP HA 5.65 0.1 - 3JHNHA 28 GLY H 28 GLY HA 6.16 0.1 - 3JHNHA 28 GLY H 28 GLY HA 4.58 0.1 - 3JHNHA 29 VAL H 29 VAL HA 7.24 0.1 - 3JHNHA 30 GLU H 30 GLU HA 6.05 0.1 - 3JHNHA 31 GLU H 31 GLU HA 6.19 0.1 - 3JHNHA 32 GLU H 32 GLU HA 6.49 0.1 - 3JHNHA 33 ASP H 33 ASP HA 6.24 0.1 - 3JHNHA 34 ASP H 34 ASP HA 7.08 0.1 - 3JHNHA 35 GLU H 35 GLU HA 5.95 0.1 - 3JHNHA 36 GLU H 36 GLU HA 6.56 0.1 - 3JHNHA 38 ASN H 38 ASN HA 7.07 0.1 - 3JHNHA 39 VAL H 39 VAL HA 7.09 0.1 - 3JHNHA 41 CYS H 41 CYS HA 4.06 0.1 - 3JHNHA 42 LEU H 42 LEU HA 6.79 0.1 - 3JHNHA 43 VAL H 43 VAL HA 6.35 0.1 - 3JHNHA 44 ARG H 44 ARG HA 6.62 0.1 - 3JHNHA 45 VAL H 45 VAL HA 6.25 0.1 - 3JHNHA 46 CYS H 46 CYS HA 4.20 0.1 - 3JHNHA 48 GLN H 48 GLN HA 4.74 0.1 - 3JHNHA 49 ASP H 49 ASP HA 6.43 0.1 - 3JHNHA 50 CYS H 50 CYS HA 8.22 0.1 - 3JHNHA 51 VAL H 51 VAL HA 8.18 0.1 - 3JHNHA 53 GLU H 53 GLU HA 2.65 0.1 - 3JHNHA 54 GLU H 54 GLU HA 2.31 0.1 - 3JHNHA 55 GLY H 55 GLY HA 7.21 0.1 - 3JHNHA 55 GLY H 55 GLY HA 4.14 0.1 - 3JHNHA 56 PHE H 56 PHE HA 8.55 0.1 - 3JHNHA 57 TYR H 57 TYR HA 8.56 0.1 - 3JHNHA 58 ARG H 58 ARG HA 4.64 0.1 - 3JHNHA 59 ASN H 59 ASN HA 6.73 0.1 - 3JHNHA 61 ASP H 61 ASP HA 8.58 0.1 - 3JHNHA 62 ASP H 62 ASP HA 5.21 0.1 - 3JHNHA 63 LYS H 63 LYS HA 5.66 0.1 - 3JHNHA 64 CYS H 64 CYS HA 6.27 0.1 - 3JHNHA 65 VAL H 65 VAL HA 8.48 0.1 - 3JHNHA 66 SER H 66 SER HA 3.68 0.1 - 3JHNHA 67 ALA H 67 ALA HA 1.88 0.1 - 3JHNHA 68 GLU H 68 GLU HA 4.00 0.1 - 3JHNHA 69 ASP H 69 ASP HA 6.10 0.1 - 3JHNHA 70 CYS H 70 CYS HA 4.05 0.1 - 3JHNHA 71 GLU H 71 GLU HA 4.60 0.1 - 3JHNHA 72 LEU H 72 LEU HA 4.63 0.1 - 3JHNHA 73 ASP H 73 ASP HA 5.70 0.1 - 3JHNHA 74 ASN H 74 ASN HA 7.18 0.1 - 3JHNHA 75 MET H 75 MET HA 6.14 0.1 - 3JHNHA 76 ASP H 76 ASP HA 6.15 0.1 - 3JHNHA 77 PHE H 77 PHE HA 6.81 0.1 - 3JHNHA 78 ILE H 78 ILE HA 7.60 0.1 - 3JHNHA 79 TYR H 79 TYR HA 6.41 0.1 - 3JHNHA 82 THR H 82 THR HA 7.11 0.1 - 3JHNHA 83 ARG H 83 ARG HA 6.82 0.1 - 3JHNHA 84 ASN H 84 ASN HA 14.09 0.1 - - stop_ - -save_ - - -####################################### -# Cited references within the entry # -####################################### - -save_ref_4 - _Saveframe_category citation - - _MEDLINE_UI_code 96312555 - _Citation_full -; -Stassens P, Bergum PW, Gansemans Y, Jespers L, Laroche Y, Huang S, Maki S, -Messens J, Lauwereys M, Cappello M, Hotez PJ, Lasters I, Vlasuk GP. -Anticoagulant repertoire of the hookworm Ancylostoma caninum. Proc Natl Acad -Sci U S A. 1996 Mar 5;93(5):2149-54. -; - -save_ - - -save_ref_22 - _Saveframe_category citation - - _MEDLINE_UI_code 98035057 - _Citation_full -; -Guntert P, Mumenthaler C, Wuthrich K. Torsion angle dynamics for NMR structure -calculation with the new program DYANA. J Mol Biol. 1997 Oct 17;273(1):283-98. -; - -save_ - - -save_ref_24 - _Saveframe_category citation - - _MEDLINE_UI_code 92253561 - _Citation_full -; -Morris AL, MacArthur MW, Hutchinson EG, Thornton JM. Stereochemical quality of -protein structure coordinates. Proteins. 1992 Apr;12(4):345-64. -; - -save_ - diff --git a/train_model/shifts/bmr4411.str.corr b/train_model/shifts/bmr4411.str.corr deleted file mode 100644 index aada96d..0000000 --- a/train_model/shifts/bmr4411.str.corr +++ /dev/null @@ -1,901 +0,0 @@ -data_4411 - -#Corrected using PDB structure: 1KTZA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 46 G HA 3.93 4.75 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.01 N/A N/A N/A -0.41 0.10 -# -#bmr4411.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr4411.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A -0.41 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 N/A N/A N/A +/-0.50 +/-0.09 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.869 N/A N/A N/A 0.832 0.661 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.124 N/A N/A N/A 2.040 0.369 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Backbone 1H and 15N Chemical Shift Assignments for Transforming Growth Factor -beta -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Bocharov Eduard V. . - 2 Blommers Marcel J.J. . - 3 Kuhla J. . . - 4 Arvinte T. . . - 5 Burgi R. . . - 6 Arseniev Alexandr S. . - - stop_ - - _BMRB_accession_number 4411 - _BMRB_flat_file_name bmr4411.str - _Entry_type new - _Submission_date 1999-09-16 - _Accession_date 1999-09-21 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 196 - '15N chemical shifts' 90 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Letter to the Editor: Sequence-specific 1H and 15N assignment and secondary -structure of transforming growth factor beta3 -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code . - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Bocharov Eduard V. . - 2 Blommers Marcel J.J. . - 3 Kuhla J. . . - 4 Arvinte T. . . - 5 Burgi R. . . - 6 Arseniev Alexandr S. . - - stop_ - - _Journal_abbreviation "J. Biomol. NMR" - _Journal_name_full "Journal of Biomolecular NMR" - _Journal_volume 16 - _Journal_issue 2 - _Page_first 179 - _Page_last 180 - _Year 2000 - - loop_ - _Keyword - - cytokine - TGF-beta3 - "NMR assignment" - "secondary structure" - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_TGF-beta3 - _Saveframe_category molecular_system - - _Mol_system_name "transforming growth factor beta3" - _Abbreviation_common TGF-beta3 - - loop_ - _Mol_system_component_name - _Mol_label - - "TGF-beta3 subunit A" $TGF-beta3 - "TGF-beta3 subunit B" $TGF-beta3 - - stop_ - - _System_physical_state native - _System_oligomer_state dimer - _System_paramagnetic no - _System_thiol_state 'all disulfide bound' - - loop_ - _Magnetic_equivalence_ID - _Magnetically_equivalent_system_component - - 1 "TGF-beta3 subunit A" - 1 "TGF-beta3 subunit B" - - stop_ - - loop_ - _Biological_function - - "TGF-beta3 is citokine that regulate proliferation and differentiation of many different cell types." - - stop_ - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1TGJ "Human Transforming Growth Factor-Beta 3, Crystallized From Dioxane" . - PDB 1TGK "Human Transforming Growth Factor Beta 3, Crystallized From Peg 4000" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_TGF-beta3 - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "human transforming growth factor beta3" - _Abbreviation_common TGF-beta3 - _Molecular_mass 12706 - _Mol_thiol_state 'all disulfide bound' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 112 - _Mol_residue_sequence -; -ALDTNYCFRNLEENCCVRPL -YIDFRQDLGWKWVHEPKGYY -ANFCSGPCPYLRSADTTHST -VLGLYNTLNPEASASPCCVP -QDLEPLTILYYVGRTPKVEQ -LSNMVVKSCKCS -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 ALA 2 LEU 3 ASP 4 THR 5 ASN - 6 TYR 7 CYS 8 PHE 9 ARG 10 ASN - 11 LEU 12 GLU 13 GLU 14 ASN 15 CYS - 16 CYS 17 VAL 18 ARG 19 PRO 20 LEU - 21 TYR 22 ILE 23 ASP 24 PHE 25 ARG - 26 GLN 27 ASP 28 LEU 29 GLY 30 TRP - 31 LYS 32 TRP 33 VAL 34 HIS 35 GLU - 36 PRO 37 LYS 38 GLY 39 TYR 40 TYR - 41 ALA 42 ASN 43 PHE 44 CYS 45 SER - 46 GLY 47 PRO 48 CYS 49 PRO 50 TYR - 51 LEU 52 ARG 53 SER 54 ALA 55 ASP - 56 THR 57 THR 58 HIS 59 SER 60 THR - 61 VAL 62 LEU 63 GLY 64 LEU 65 TYR - 66 ASN 67 THR 68 LEU 69 ASN 70 PRO - 71 GLU 72 ALA 73 SER 74 ALA 75 SER - 76 PRO 77 CYS 78 CYS 79 VAL 80 PRO - 81 GLN 82 ASP 83 LEU 84 GLU 85 PRO - 86 LEU 87 THR 88 ILE 89 LEU 90 TYR - 91 TYR 92 VAL 93 GLY 94 ARG 95 THR - 96 PRO 97 LYS 98 VAL 99 GLU 100 GLN - 101 LEU 102 SER 103 ASN 104 MET 105 VAL - 106 VAL 107 LYS 108 SER 109 CYS 110 LYS - 111 CYS 112 SER - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1KTZ "A Chain A, Crystal Structure Of The HumanTgf-Beta Type Ii Receptor Extracellular Domain InComplex With Tgf-Beta3" 100.00 112 100 100 2e-65 - PDB 1TGJ "Human Transforming Growth Factor-Beta 3,Crystallized From Dioxane" 100.00 112 100 100 2e-65 - PDB 1TGK "Human Transforming Growth Factor Beta 3,Crystallized From Peg 4000" 100.00 112 100 100 2e-65 - EMBL CAA32363.1 "unnamed protein product [Sus scrofa]" 27.38 409 98 99 5e-64 - EMBL CAA33024.1 "ransforming growth factor-beta 3 [Homosapiens]" 27.32 410 100 100 2e-65 - EMBL CAA32362.1 "unnamed protein product [Homo sapiens]" 27.18 412 100 100 2e-65 - GenBank AAH05513.1 "Tgfb3 protein [Mus musculus]" 30.94 362 100 100 2e-65 - GenBank AAA40422.1 "transforming growth factor beta-3 (TGFbeta-3) precursor (start site 611 could be 368 or 477)" 27.32 410 100 100 2e-65 - GenBank AAA61161.1 "transforming growth factor-beta3" 27.18 412 100 100 2e-65 - GenBank AAC79727.1 "transforming growth factor-beta 3 [Homosapiens]" 27.18 412 100 100 2e-65 - GenBank AAH14690.1 "Transforming growth factor, beta 3 [Musmusculus]" 27.18 412 100 100 2e-65 - PIR S01825 "transforming growth factor beta-3 precursor -pig" 27.38 409 98 99 5e-64 - PIR A41397 "transforming growth factor beta-3 precursor -mouse" 27.32 410 100 100 2e-65 - PIR A55706 "transforming growth factor beta-3 precursor- rat" 27.32 410 99 100 4e-65 - PIR A36169 "transforming growth factor beta-3 precursor -human" 27.18 412 100 100 2e-65 - PIR A34939 "transforming growth factor beta-3 precursor -chicken" 27.18 412 99 100 5e-65 - REF NP_999363.1 "transforming growth factor-beta 3 [Susscrofa]" 27.38 409 98 99 5e-64 - REF NP_033394.1 "transforming growth factor, beta 3 [Musmusculus]" 27.32 410 100 100 2e-65 - REF NP_003230.1 "transforming growth factor, beta 3[Homo sapiens]" 27.18 412 100 100 2e-65 - REF NP_037306.1 "transforming growth factor, beta 3[Rattus norvegicus]" 27.18 412 99 100 4e-65 - REF NP_990785.1 "transforming growth factor beta (5'end could be at 109) [Gallus gallus]" 27.18 412 99 100 5e-65 - SWISS-PROT P15203 "TGF3_PIG Transforming growth factor beta 3precursor (TGF-beta 3)" 27.38 409 98 99 5e-64 - SWISS-PROT P17125 "TGF3_MOUSE Transforming growth factor beta 3precursor (TGF-beta 3)" 27.32 410 100 100 2e-65 - SWISS-PROT P10600 "TGF3_HUMAN Transforming growth factor beta 3precursor (TGF-beta 3)" 27.18 412 100 100 2e-65 - SWISS-PROT Q07258 "TGF3_RAT Transforming growth factor beta 3precursor (TGF-beta 3)" 27.18 412 99 100 4e-65 - - stop_ - -save_ - - - ######################################## - # Molecular bond linkage definitions # - ######################################## - -save_crosslink_bonds - _Saveframe_category crosslink_bonds - - - loop_ - _Bond_order - _Bond_type - _Atom_one_mol_system_component_name - _Atom_one_residue_seq_code - _Atom_one_atom_name - _Atom_two_mol_system_component_name - _Atom_two_residue_seq_code - _Atom_two_atom_name - - single disulfide "TGF-beta3 subunit A" 7 SG "TGF-beta3 subunit A" 16 SG - single disulfide "TGF-beta3 subunit A" 15 SG "TGF-beta3 subunit A" 78 SG - single disulfide "TGF-beta3 subunit A" 44 SG "TGF-beta3 subunit A" 109 SG - single disulfide "TGF-beta3 subunit A" 48 SG "TGF-beta3 subunit A" 111 SG - single disulfide "TGF-beta3 subunit B" 7 SG "TGF-beta3 subunit B" 16 SG - single disulfide "TGF-beta3 subunit B" 15 SG "TGF-beta3 subunit B" 78 SG - single disulfide "TGF-beta3 subunit B" 44 SG "TGF-beta3 subunit B" 109 SG - single disulfide "TGF-beta3 subunit B" 48 SG "TGF-beta3 subunit B" 111 SG - single disulfide "TGF-beta3 subunit A" 77 SG "TGF-beta3 subunit B" 77 SG - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $TGF-beta3 human 9606 Eukaryota Metazoa Homo Sapiens - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Vector_type - - $TGF-beta3 'recombinant technology' "E. coli" Escherichia coli plasmid - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details -; -The TGF-beta3 sample contains water mixture -of 8% dioxane-d8 and 3% methanol-d3. -; - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $TGF-beta3 1.0 mM "[U-95% 15N]" - dioxane-d8 8 % . - methanol-d3 3 % . - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_XEASY - _Saveframe_category software - - _Name XEASY - _Version 1.2.11 - - loop_ - _Task - - "peak assignments" - - stop_ - - _Citation_label $ref-1 - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model UNITY - _Field_strength 600 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Details -; -1H-15N HSQC -1H-15N TOCSY-HSQC -1H-15N NOESY-HSQC -1H TOCSY -1H NOESY -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_cond_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 2.90 0.05 n/a - temperature 313 0.5 K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chem_shift_ref - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 - DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chem_shift_set_1 - _Saveframe_category assigned_chemical_shifts - - _Details -; -Several unassigned signals were observed in HSQC spectrum. -89% TGF-beta3 residues were identified in the proton and -heteronuclear spectra. The assignment were hampered by poor -chemical shift dispersion of resonances from flexible -segments of the molecule and by exchange broadening. -Sequence-specific assignments were not made for backbone -resonances of residues 6-16,19,20,35 and 111. -; - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_cond_1 - _Chem_shift_reference_set_label $chem_shift_ref - _Mol_system_component_name "TGF-beta3 subunit A" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 ALA HA H 4.11 0.02 1 - 2 2 LEU N N 120.99 0.1 1 - 3 2 LEU H H 8.53 0.02 1 - 4 2 LEU HA H 4.41 0.02 1 - 5 3 ASP N N 119.69 0.1 1 - 6 3 ASP H H 8.41 0.02 1 - 7 3 ASP HA H 4.81 0.02 1 - 8 4 THR N N 114.09 0.1 1 - 9 4 THR H H 7.97 0.02 1 - 10 4 THR HA H 4.08 0.02 1 - 11 5 ASN N N 120.59 0.1 1 - 12 5 ASN H H 8.18 0.02 1 - 13 5 ASN HA H 4.68 0.02 1 - 14 16 CYS HA H 4.81 0.02 1 - 15 17 VAL N N 119.79 0.1 1 - 16 17 VAL H H 7.78 0.02 1 - 17 17 VAL HA H 4.15 0.02 1 - 18 18 ARG N N 127.39 0.1 1 - 19 18 ARG H H 8.96 0.02 1 - 20 18 ARG HA H 4.63 0.02 1 - 21 20 LEU HA H 4.55 0.02 1 - 22 21 TYR N N 130.79 0.1 1 - 23 21 TYR H H 8.99 0.02 1 - 24 21 TYR HA H 4.22 0.02 1 - 25 22 ILE N N 127.79 0.1 1 - 26 22 ILE H H 7.92 0.02 1 - 27 22 ILE HA H 3.82 0.02 1 - 28 23 ASP N N 117.79 0.1 1 - 29 23 ASP H H 8.55 0.02 1 - 30 23 ASP HA H 4.61 0.02 1 - 31 24 PHE N N 125.09 0.1 1 - 32 24 PHE H H 8.28 0.02 1 - 33 24 PHE HA H 3.97 0.02 1 - 34 25 ARG N N 118.39 0.1 1 - 35 25 ARG H H 8.74 0.02 1 - 36 25 ARG HA H 3.94 0.02 1 - 37 26 GLN N N 115.39 0.1 1 - 38 26 GLN H H 8.46 0.02 1 - 39 26 GLN HA H 4.17 0.02 1 - 40 27 ASP N N 113.49 0.1 1 - 41 27 ASP H H 8.04 0.02 1 - 42 27 ASP HA H 4.91 0.02 1 - 43 28 LEU N N 116.29 0.1 1 - 44 28 LEU H H 6.62 0.02 1 - 45 28 LEU HA H 4.22 0.02 1 - 46 29 GLY N N 108.19 0.1 1 - 47 29 GLY H H 8.18 0.02 1 - 48 29 GLY HA2 H 3.93 0.02 2 - 49 29 GLY HA3 H 4.34 0.02 2 - 50 30 TRP N N 120.99 0.1 1 - 51 30 TRP H H 7.84 0.02 1 - 52 30 TRP HA H 4.81 0.02 1 - 53 30 TRP NE1 N 127.40 0.1 1 - 54 30 TRP HE1 H 10.15 0.02 1 - 55 31 LYS N N 121.09 0.1 1 - 56 31 LYS H H 8.31 0.02 1 - 57 31 LYS HA H 4.14 0.02 1 - 58 32 TRP N N 113.89 0.1 1 - 59 32 TRP H H 7.18 0.02 1 - 60 32 TRP HA H 4.62 0.02 1 - 61 32 TRP NE1 N 128.70 0.1 1 - 62 32 TRP HE1 H 9.88 0.02 1 - 63 33 VAL N N 122.29 0.1 1 - 64 33 VAL H H 6.80 0.02 1 - 65 33 VAL HA H 3.46 0.02 1 - 66 34 HIS N N 128.49 0.1 1 - 67 34 HIS H H 9.06 0.02 1 - 68 34 HIS HA H 4.69 0.02 1 - 69 35 GLU HA H 4.53 0.02 1 - 70 36 PRO HA H 5.06 0.02 1 - 71 37 LYS N N 115.79 0.1 1 - 72 37 LYS H H 8.80 0.02 1 - 73 37 LYS HA H 4.37 0.02 1 - 74 38 GLY N N 105.49 0.1 1 - 75 38 GLY H H 7.67 0.02 1 - 76 38 GLY HA2 H 3.37 0.02 2 - 77 38 GLY HA3 H 3.93 0.02 2 - 78 39 TYR N N 116.09 0.1 1 - 79 39 TYR H H 7.99 0.02 1 - 80 39 TYR HA H 4.71 0.02 1 - 81 40 TYR N N 119.69 0.1 1 - 82 40 TYR H H 8.62 0.02 1 - 83 40 TYR HA H 4.58 0.02 1 - 84 41 ALA N N 129.59 0.1 1 - 85 41 ALA H H 7.10 0.02 1 - 86 41 ALA HA H 4.29 0.02 1 - 87 42 ASN N N 104.59 0.1 1 - 88 42 ASN H H 7.85 0.02 1 - 89 42 ASN HA H 4.87 0.02 1 - 90 43 PHE N N 109.59 0.1 1 - 91 43 PHE H H 8.24 0.02 1 - 92 43 PHE HA H 4.81 0.02 1 - 93 44 CYS N N 117.89 0.1 1 - 94 44 CYS H H 8.87 0.02 1 - 95 44 CYS HA H 5.15 0.02 1 - 96 45 SER N N 114.49 0.1 1 - 97 45 SER H H 8.30 0.02 1 - 98 45 SER HA H 4.73 0.02 1 - 99 46 GLY N N 115.19 0.1 1 - 100 46 GLY H H 8.62 0.02 1 - 101 46 GLY HA2 H 3.90 0.02 2 - 102 46 GLY HA3 H 3.98 0.02 2 - 103 47 PRO HA H 4.42 0.02 1 - 104 48 CYS N N 117.29 0.1 1 - 105 48 CYS H H 8.09 0.02 1 - 106 48 CYS HA H 5.09 0.02 1 - 107 49 PRO HA H 4.48 0.02 1 - 108 50 TYR N N 119.89 0.1 1 - 109 50 TYR H H 8.14 0.02 1 - 110 50 TYR HA H 4.41 0.02 1 - 111 51 LEU N N 124.49 0.1 1 - 112 51 LEU H H 7.75 0.02 1 - 113 51 LEU HA H 4.34 0.02 1 - 114 52 ARG N N 121.49 0.1 1 - 115 52 ARG H H 8.11 0.02 1 - 116 52 ARG HA H 4.26 0.02 1 - 117 53 SER N N 115.69 0.1 1 - 118 53 SER H H 8.13 0.02 1 - 119 53 SER HA H 4.43 0.02 1 - 120 54 ALA N N 124.89 0.1 1 - 121 54 ALA H H 8.29 0.02 1 - 122 54 ALA HA H 4.37 0.02 1 - 123 55 ASP N N 116.89 0.1 1 - 124 55 ASP H H 8.30 0.02 1 - 125 55 ASP HA H 4.77 0.02 1 - 126 56 THR N N 112.79 0.1 1 - 127 56 THR H H 8.00 0.02 1 - 128 56 THR HA H 4.40 0.02 1 - 129 57 THR N N 114.39 0.1 1 - 130 57 THR H H 8.02 0.02 1 - 131 57 THR HA H 4.32 0.02 1 - 132 58 HIS N N 118.99 0.1 1 - 133 58 HIS H H 8.36 0.02 1 - 134 58 HIS HA H 4.76 0.02 1 - 135 59 SER N N 115.59 0.1 1 - 136 59 SER H H 8.24 0.02 1 - 137 59 SER HA H 4.55 0.02 1 - 138 60 THR N N 115.29 0.1 1 - 139 60 THR H H 8.19 0.02 1 - 140 60 THR HA H 4.43 0.02 1 - 141 61 VAL N N 120.69 0.1 1 - 142 61 VAL H H 8.03 0.02 1 - 143 61 VAL HA H 4.11 0.02 1 - 144 62 LEU N N 123.49 0.1 1 - 145 62 LEU H H 8.08 0.02 1 - 146 62 LEU HA H 4.32 0.02 1 - 147 63 GLY N N 107.89 0.1 1 - 148 63 GLY H H 8.12 0.02 1 - 149 63 GLY HA2 H 3.92 0.02 2 - 150 63 GLY HA3 H 3.96 0.02 2 - 151 64 LEU N N 120.59 0.1 1 - 152 64 LEU H H 7.84 0.02 1 - 153 64 LEU HA H 4.25 0.02 1 - 154 65 TYR N N 118.19 0.1 1 - 155 65 TYR H H 8.02 0.02 1 - 156 65 TYR HA H 4.54 0.02 1 - 157 66 ASN N N 118.39 0.1 1 - 158 66 ASN H H 8.18 0.02 1 - 159 66 ASN HA H 4.72 0.02 1 - 160 67 THR N N 112.69 0.1 1 - 161 67 THR H H 7.92 0.02 1 - 162 67 THR HA H 4.33 0.02 1 - 163 68 LEU N N 121.99 0.1 1 - 164 68 LEU H H 8.02 0.02 1 - 165 68 LEU HA H 4.38 0.02 1 - 166 69 ASN N N 118.19 0.1 1 - 167 69 ASN H H 8.10 0.02 1 - 168 69 ASN HA H 5.00 0.02 1 - 169 70 PRO HA H 4.42 0.02 1 - 170 71 GLU N N 116.69 0.1 1 - 171 71 GLU H H 8.13 0.02 1 - 172 71 GLU HA H 4.33 0.02 1 - 173 72 ALA N N 122.39 0.1 1 - 174 72 ALA H H 7.96 0.02 1 - 175 72 ALA HA H 4.36 0.02 1 - 176 73 SER N N 112.99 0.1 1 - 177 73 SER H H 8.00 0.02 1 - 178 73 SER HA H 4.51 0.02 1 - 179 74 ALA N N 123.79 0.1 1 - 180 74 ALA H H 7.95 0.02 1 - 181 74 ALA HA H 4.63 0.02 1 - 182 75 SER N N 115.69 0.1 1 - 183 75 SER H H 8.21 0.02 1 - 184 75 SER HA H 4.77 0.02 1 - 185 76 PRO HA H 4.45 0.02 1 - 186 77 CYS N N 119.59 0.1 1 - 187 77 CYS H H 8.55 0.02 1 - 188 77 CYS HA H 4.84 0.02 1 - 189 78 CYS N N 125.19 0.1 1 - 190 78 CYS H H 8.58 0.02 1 - 191 78 CYS HA H 4.98 0.02 1 - 192 79 VAL N N 122.39 0.1 1 - 193 79 VAL H H 9.18 0.02 1 - 194 79 VAL HA H 5.04 0.02 1 - 195 80 PRO HA H 4.72 0.02 1 - 196 81 GLN N N 122.59 0.1 1 - 197 81 GLN H H 8.87 0.02 1 - 198 81 GLN HA H 4.50 0.02 1 - 199 82 ASP N N 115.89 0.1 1 - 200 82 ASP H H 7.42 0.02 1 - 201 82 ASP HA H 4.91 0.02 1 - 202 83 LEU N N 125.19 0.1 1 - 203 83 LEU H H 8.50 0.02 1 - 204 83 LEU HA H 5.49 0.02 1 - 205 84 GLU N N 120.09 0.1 1 - 206 84 GLU H H 9.52 0.02 1 - 207 84 GLU HA H 5.05 0.02 1 - 208 85 PRO HA H 5.14 0.02 1 - 209 86 LEU N N 118.39 0.1 1 - 210 86 LEU H H 8.51 0.02 1 - 211 86 LEU HA H 4.65 0.02 1 - 212 87 THR N N 123.79 0.1 1 - 213 87 THR H H 8.44 0.02 1 - 214 87 THR HA H 4.99 0.02 1 - 215 88 ILE N N 120.59 0.1 1 - 216 88 ILE H H 8.95 0.02 1 - 217 88 ILE HA H 5.02 0.02 1 - 218 89 LEU N N 122.59 0.1 1 - 219 89 LEU H H 8.85 0.02 1 - 220 89 LEU HA H 5.55 0.02 1 - 221 90 TYR N N 125.79 0.1 1 - 222 90 TYR H H 9.44 0.02 1 - 223 90 TYR HA H 5.10 0.02 1 - 224 91 TYR N N 118.39 0.1 1 - 225 91 TYR H H 8.99 0.02 1 - 226 91 TYR HA H 4.92 0.02 1 - 227 92 VAL N N 122.29 0.1 1 - 228 92 VAL H H 8.38 0.02 1 - 229 92 VAL HA H 4.16 0.02 1 - 230 93 GLY N N 117.49 0.1 1 - 231 93 GLY H H 8.87 0.02 1 - 232 93 GLY HA2 H 3.66 0.02 2 - 233 93 GLY HA3 H 4.08 0.02 2 - 234 94 ARG N N 124.89 0.1 1 - 235 94 ARG H H 8.80 0.02 1 - 236 94 ARG HA H 4.40 0.02 1 - 237 95 THR N N 118.69 0.1 1 - 238 95 THR H H 8.27 0.02 1 - 239 95 THR HA H 4.67 0.02 1 - 240 96 PRO HA H 3.88 0.02 1 - 241 97 LYS N N 122.69 0.1 1 - 242 97 LYS H H 8.78 0.02 1 - 243 97 LYS HA H 4.34 0.02 1 - 244 98 VAL N N 119.49 0.1 1 - 245 98 VAL H H 7.94 0.02 1 - 246 98 VAL HA H 5.18 0.02 1 - 247 99 GLU N N 123.39 0.1 1 - 248 99 GLU H H 8.97 0.02 1 - 249 99 GLU HA H 4.87 0.02 1 - 250 100 GLN N N 121.79 0.1 1 - 251 100 GLN H H 8.68 0.02 1 - 252 100 GLN HA H 5.04 0.02 1 - 253 101 LEU N N 126.69 0.1 1 - 254 101 LEU H H 9.09 0.02 1 - 255 101 LEU HA H 4.75 0.02 1 - 256 102 SER N N 117.79 0.1 1 - 257 102 SER H H 8.54 0.02 1 - 258 102 SER HA H 4.12 0.02 1 - 259 103 ASN N N 115.39 0.1 1 - 260 103 ASN H H 8.93 0.02 1 - 261 103 ASN HA H 3.96 0.02 1 - 262 104 MET N N 113.39 0.1 1 - 263 104 MET H H 7.44 0.02 1 - 264 104 MET HA H 4.93 0.02 1 - 265 105 VAL N N 120.89 0.1 1 - 266 105 VAL H H 8.67 0.02 1 - 267 105 VAL HA H 4.78 0.02 1 - 268 106 VAL N N 127.39 0.1 1 - 269 106 VAL H H 9.28 0.02 1 - 270 106 VAL HA H 4.12 0.02 1 - 271 107 LYS N N 125.79 0.1 1 - 272 107 LYS H H 8.69 0.02 1 - 273 107 LYS HA H 4.57 0.02 1 - 274 108 SER N N 110.29 0.1 1 - 275 108 SER H H 7.87 0.02 1 - 276 108 SER HA H 4.64 0.02 1 - 277 109 CYS N N 119.59 0.1 1 - 278 109 CYS H H 8.69 0.02 1 - 279 109 CYS HA H 5.26 0.02 1 - 280 110 LYS N N 119.29 0.1 1 - 281 110 LYS H H 9.74 0.02 1 - 282 110 LYS HA H 4.66 0.02 1 - 283 111 CYS HA H 5.19 0.02 1 - 284 112 SER N N 121.49 0.1 1 - 285 112 SER H H 9.18 0.02 1 - 286 112 SER HA H 4.36 0.02 1 - - stop_ - -save_ - - -####################################### -# Cited references within the entry # -####################################### - -save_ref-1 - _Saveframe_category citation - - _Citation_full -; -Bartels C., Xia T.-H., Billeter M., Guntert P., Wuthrich K. -The program XEASY for computer-supported NMR spectral analysis -of biological macromolecules. J. Biomol. NMR (1995) 6, 1-10. -; - -save_ - diff --git a/train_model/shifts/bmr4428.str.corr b/train_model/shifts/bmr4428.str.corr deleted file mode 100644 index d2a9d9d..0000000 --- a/train_model/shifts/bmr4428.str.corr +++ /dev/null @@ -1,1128 +0,0 @@ -data_4428 - -#Corrected using PDB structure: 1YU7X -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 25 D HA 3.07 4.51 -# 34 S HA 5.67 4.42 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -# 30 E H 10.76 8.38 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#0.14 N/A N/A N/A -3.11 0.12 -# -#bmr4428.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr4428.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A -3.11 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 N/A N/A N/A +/-0.56 +/-0.07 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.767 N/A N/A N/A 0.860 0.725 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.130 N/A N/A N/A 2.150 0.258 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Solution Structure of the Headpiece Domain of Chicken Villin -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Vardar D. . . - 2 Buckley D. A. . - 3 Frank B. S. . - 4 McKnight C. J. . - - stop_ - - _BMRB_accession_number 4428 - _BMRB_flat_file_name bmr4428.str - _Entry_type new - _Submission_date 1999-10-02 - _Accession_date 1999-10-04 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - coupling_constants 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 391 - '15N chemical shifts' 69 - 'coupling constants' 42 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -NMR structure of an F-actin-binding "headpiece" motif from villin -; - _Citation_status published - _Citation_type journal - _PubMed_ID 10600386 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Vardar D. . . - 2 Buckley D. A. . - 3 Frank B. S. . - 4 McKnight C. J. . - - stop_ - - _Journal_abbreviation "J. Mol. Biol." - _Journal_volume 294 - _Page_first 1299 - _Page_last 1310 - _Year 1999 - - loop_ - _Keyword - - "F-actin binding domain" - "salt-bridge" - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_VILLIN - _Saveframe_category molecular_system - - _Mol_system_name "HEADPIECE DOMAIN FROM CHICKEN VILLIN" - _Abbreviation_common VILLIN - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - "HEADPIECE DOMAIN FROM CHICKEN VILLIN" $CHICKEN_VILLIN - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'not present' - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1QQV ? . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_CHICKEN_VILLIN - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "HEADPIECE DOMAIN FROM CHICKEN VILLIN" - _Name_variant . - _Abbreviation_common VILLIN - _Mol_thiol_state 'not present' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 67 - _Mol_residue_sequence -; -PTKLETFPLDVLVNTAAEDL -PRGVDPSRKENHLSDEDFKA -VFGMTRSAFANLPLWKQQNL -KKEKGLF -; - - loop_ - _Residue_seq_code - _Residue_author_seq_code - _Residue_label - - 1 10 PRO 2 11 THR 3 12 LYS 4 13 LEU 5 14 GLU - 6 15 THR 7 16 PHE 8 17 PRO 9 18 LEU 10 19 ASP - 11 20 VAL 12 21 LEU 13 22 VAL 14 23 ASN 15 24 THR - 16 25 ALA 17 26 ALA 18 27 GLU 19 28 ASP 20 29 LEU - 21 30 PRO 22 31 ARG 23 32 GLY 24 33 VAL 25 34 ASP - 26 35 PRO 27 36 SER 28 37 ARG 29 38 LYS 30 39 GLU - 31 40 ASN 32 41 HIS 33 42 LEU 34 43 SER 35 44 ASP - 36 45 GLU 37 46 ASP 38 47 PHE 39 48 LYS 40 49 ALA - 41 50 VAL 42 51 PHE 43 52 GLY 44 53 MET 45 54 THR - 46 55 ARG 47 56 SER 48 57 ALA 49 58 PHE 50 59 ALA - 51 60 ASN 52 61 LEU 53 62 PRO 54 63 LEU 55 64 TRP - 56 65 LYS 57 66 GLN 58 67 GLN 59 68 ASN 60 69 LEU - 61 70 LYS 62 71 LYS 63 72 GLU 64 73 LYS 65 74 GLY - 66 75 LEU 67 76 PHE - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-05-13 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1VII "Thermostable Subdomain From Chicken VillinHeadpiece, Nmr, Minimized Average Structure" 186.11 36 100 100 4e-13 - PDB 1QQV "A Chain A, Solution Structure Of TheHeadpiece Domain Of Chicken Villin" 100.00 67 100 100 9e-32 - GenBank AAA49133.1 villin 8.11 826 100 100 10e-33 - PIR A31822 "villin - chicken" 8.11 826 100 100 10e-33 - REF NP_990773.1 "VIL mRNA [Gallus gallus]" 8.11 826 100 100 10e-33 - SWISS-PROT P02640 "VILI_CHICK Villin" 8.11 826 100 100 10e-33 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $CHICKEN_VILLIN Chicken 9031 Eukaryota Metazoa Gallus gallus - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $CHICKEN_VILLIN ? . . . . . - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $CHICKEN_VILLIN 1 mM . - "phosphate buffer" 10 mM . - - stop_ - -save_ - - -save_sample_2 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $CHICKEN_VILLIN 1 mM "[U-15N]" - "phosphate buffer" 10 mM . - - stop_ - -save_ - - -save_sample_3 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $CHICKEN_VILLIN 1 mM "[U-15N; U-10% 13C]" - "phosphate buffer" 10 mM . - - stop_ - -save_ - - -save_sample_4 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $CHICKEN_VILLIN 1 mM . - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_NMRPIPE - _Saveframe_category software - - _Name NMRPIPE - -save_ - - -save_X-PLOR - _Saveframe_category software - - _Name X-PLOR - -save_ - - -save_XWINNMR - _Saveframe_category software - - _Name XWINNMR - -save_ - - -save_NMRVIEW - _Saveframe_category software - - _Name NMRVIEW - -save_ - - -save_FELIX - _Saveframe_category software - - _Name FELIX - -save_ - - -save_MOLMOL - _Saveframe_category software - - _Name MOLMOL - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer - _Saveframe_category NMR_spectrometer - - _Manufacturer BRUKER - _Model DMX - _Field_strength 500 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -2D NOESY -3D 15N-SEPARATED NOESY -HNHA -E-COSY -HNHB -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_cond_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 7.0 . n/a - temperature 293 . K - 'ionic strength' 10 . mM - pressure 1 . atm - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - . H 1 . ppm . . . . . . . - . N 15 . ppm . . . . . . . - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_set_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_cond_1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name "HEADPIECE DOMAIN FROM CHICKEN VILLIN" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 PRO H2 H 8.51 . . - 2 1 PRO HA H 4.31 . . - 3 1 PRO HB2 H 2.31 . . - 4 1 PRO HB3 H 1.88 . . - 5 1 PRO HG2 H 1.94 . . - 6 1 PRO HD2 H 3.23 . . - 7 2 THR N N 117.09 . . - 8 2 THR H H 8.18 . . - 9 2 THR HA H 4.16 . . - 10 2 THR HB H 3.98 . . - 11 2 THR HG2 H 1.06 . . - 12 3 LYS N N 124.73 . . - 13 3 LYS H H 8.34 . . - 14 3 LYS HA H 4.14 . . - 15 3 LYS HB2 H 1.67 . . - 16 3 LYS HB3 H 1.61 . . - 17 3 LYS HG2 H 1.22 . . - 18 3 LYS HD2 H 1.51 . . - 19 3 LYS HE2 H 2.82 . . - 20 4 LEU N N 124.55 . . - 21 4 LEU H H 8.18 . . - 22 4 LEU HA H 4.24 . . - 23 4 LEU HB2 H 1.31 . . - 24 4 LEU HB3 H 1.31 . . - 25 4 LEU HG H 1.40 . . - 26 4 LEU HD1 H 0.62 . . - 27 4 LEU HD2 H 0.66 . . - 28 5 GLU N N 123.63 . . - 29 5 GLU H H 8.62 . . - 30 5 GLU HA H 4.09 . . - 31 5 GLU HB2 H 1.90 . . - 32 5 GLU HB3 H 1.78 . . - 33 5 GLU HG2 H 2.08 . . - 34 6 THR N N 114.38 . . - 35 6 THR H H 7.69 . . - 36 6 THR HA H 4.85 . . - 37 6 THR HB H 3.85 . . - 38 6 THR HG2 H 0.79 . . - 39 7 PHE N N 119.00 . . - 40 7 PHE H H 8.61 . . - 41 7 PHE HA H 4.83 . . - 42 7 PHE HB2 H 2.86 . . - 43 7 PHE HB3 H 2.17 . . - 44 7 PHE HD1 H 7.06 . . - 45 7 PHE HE1 H 6.99 . . - 46 8 PRO HA H 4.38 . . - 47 8 PRO HB2 H 2.41 . . - 48 8 PRO HB3 H 1.91 . . - 49 8 PRO HG2 H 2.07 . . - 50 8 PRO HG3 H 2.00 . . - 51 8 PRO HD2 H 3.60 . . - 52 8 PRO HD3 H 3.93 . . - 53 9 LEU N N 122.24 . . - 54 9 LEU H H 8.47 . . - 55 9 LEU HA H 3.67 . . - 56 9 LEU HB2 H 1.57 . . - 57 9 LEU HB3 H 1.30 . . - 58 9 LEU HG H 1.43 . . - 59 9 LEU HD1 H 0.67 . . - 60 10 ASP N N 112.59 . . - 61 10 ASP H H 8.37 . . - 62 10 ASP HA H 4.09 . . - 63 10 ASP HB2 H 2.47 . . - 64 10 ASP HB3 H 2.47 . . - 65 11 VAL N N 116.53 . . - 66 11 VAL H H 7.12 . . - 67 11 VAL HA H 3.75 . . - 68 11 VAL HB H 2.11 . . - 69 11 VAL HG1 H 0.65 . . - 70 11 VAL HG2 H 0.97 . . - 71 12 LEU N N 117.15 . . - 72 12 LEU H H 7.18 . . - 73 12 LEU HA H 3.88 . . - 74 12 LEU HB2 H 1.04 . . - 75 12 LEU HB3 H 1.63 . . - 76 12 LEU HG H 1.52 . . - 77 12 LEU HD1 H 0.78 . . - 78 12 LEU HD2 H 0.48 . . - 79 13 VAL N N 117.40 . . - 80 13 VAL H H 7.89 . . - 81 13 VAL HA H 3.75 . . - 82 13 VAL HB H 1.80 . . - 83 13 VAL HG1 H 0.81 . . - 84 13 VAL HG2 H 0.84 . . - 85 14 ASN H H 8.54 . . - 86 14 ASN HA H 4.41 . . - 87 14 ASN HB2 H 2.80 . . - 88 14 ASN HB3 H 2.72 . . - 89 14 ASN HD21 H 7.61 . . - 90 14 ASN HD22 H 6.86 . . - 91 14 ASN ND2 N 116.93 . . - 92 15 THR N N 114.65 . . - 93 15 THR H H 7.26 . . - 94 15 THR HA H 4.07 . . - 95 15 THR HB H 3.63 . . - 96 15 THR HG2 H 1.05 . . - 97 16 ALA N N 130.56 . . - 98 16 ALA H H 8.94 . . - 99 16 ALA HA H 4.07 . . - 100 16 ALA HB H 1.32 . . - 101 17 ALA N N 123.86 . . - 102 17 ALA H H 8.56 . . - 103 17 ALA HA H 3.73 . . - 104 17 ALA HB H 1.25 . . - 105 18 GLU N N 114.61 . . - 106 18 GLU H H 9.09 . . - 107 18 GLU HA H 3.93 . . - 108 18 GLU HB2 H 1.83 . . - 109 18 GLU HB3 H 1.79 . . - 110 18 GLU HG2 H 2.11 . . - 111 19 ASP N N 117.61 . . - 112 19 ASP H H 7.62 . . - 113 19 ASP HA H 4.63 . . - 114 19 ASP HB2 H 2.69 . . - 115 19 ASP HB3 H 2.36 . . - 116 20 LEU N N 121.78 . . - 117 20 LEU H H 6.99 . . - 118 20 LEU HA H 3.99 . . - 119 20 LEU HB2 H 0.94 . . - 120 20 LEU HB3 H 1.53 . . - 121 20 LEU HG H 1.62 . . - 122 20 LEU HD1 H 0.69 . . - 123 20 LEU HD2 H 0.58 . . - 124 21 PRO HA H 4.08 . . - 125 21 PRO HB2 H 1.95 . . - 126 21 PRO HB3 H 0.99 . . - 127 21 PRO HG2 H 1.42 . . - 128 21 PRO HD2 H 3.45 . . - 129 21 PRO HD3 H 2.50 . . - 130 22 ARG N N 122.53 . . - 131 22 ARG H H 8.36 . . - 132 22 ARG HA H 3.84 . . - 133 22 ARG HB2 H 1.65 . . - 134 22 ARG HB3 H 1.65 . . - 135 22 ARG HG2 H 1.60 . . - 136 22 ARG HD2 H 1.51 . . - 137 22 ARG HE H 3.08 . . - 138 23 GLY N N 110.15 . . - 139 23 GLY H H 8.60 . . - 140 23 GLY HA2 H 4.03 . . - 141 23 GLY HA3 H 3.56 . . - 142 24 VAL N N 119.70 . . - 143 24 VAL H H 6.97 . . - 144 24 VAL HA H 2.94 . . - 145 24 VAL HB H 1.48 . . - 146 24 VAL HG1 H 0.22 . . - 147 24 VAL HG2 H -0.11 . . - 148 25 ASP N N 130.10 . . - 149 25 ASP H H 8.33 . . - 150 25 ASP HA H 2.93 . . - 151 25 ASP HB2 H 2.60 . . - 152 25 ASP HB3 H 2.60 . . - 153 26 PRO HA H 4.09 . . - 154 26 PRO HB2 H 1.81 . . - 155 26 PRO HB3 H 1.81 . . - 156 26 PRO HG2 H 2.03 . . - 157 26 PRO HG3 H 1.90 . . - 158 26 PRO HD2 H 4.03 . . - 159 26 PRO HD3 H 3.78 . . - 160 27 SER N N 113.62 . . - 161 27 SER H H 8.46 . . - 162 27 SER HA H 4.41 . . - 163 27 SER HB2 H 3.76 . . - 164 27 SER HB3 H 3.86 . . - 165 28 ARG N N 125.01 . . - 166 28 ARG H H 7.79 . . - 167 28 ARG HA H 4.78 . . - 168 28 ARG HB2 H 1.84 . . - 169 28 ARG HB3 H 1.39 . . - 170 28 ARG HG2 H 1.44 . . - 171 28 ARG HG3 H 1.37 . . - 172 28 ARG HD2 H 3.09 . . - 173 28 ARG HD3 H 3.00 . . - 174 28 ARG HH11 H 7.10 . . - 175 29 LYS N N 120.62 . . - 176 29 LYS H H 8.86 . . - 177 29 LYS HA H 3.74 . . - 178 29 LYS HB2 H 1.85 . . - 179 29 LYS HB3 H 1.85 . . - 180 29 LYS HG3 H 0.95 . . - 181 29 LYS HD2 H 1.75 . . - 182 29 LYS HD3 H 1.64 . . - 183 29 LYS HE2 H 2.89 . . - 184 29 LYS HE3 H 2.75 . . - 185 30 GLU N N 116.92 . . - 186 30 GLU H H 10.64 . . - 187 30 GLU HA H 4.05 . . - 188 30 GLU HB2 H 1.72 . . - 189 30 GLU HB3 H 1.99 . . - 190 30 GLU HG2 H 2.28 . . - 191 30 GLU HG3 H 2.05 . . - 192 31 ASN N N 120.16 . . - 193 31 ASN H H 7.78 . . - 194 31 ASN HA H 4.33 . . - 195 31 ASN HB2 H 2.55 . . - 196 31 ASN HB3 H 2.74 . . - 197 31 ASN HD21 H 7.58 . . - 198 31 ASN HD22 H 6.78 . . - 199 31 ASN ND2 N 113.54 . . - 200 32 HIS N N 116.23 . . - 201 32 HIS H H 7.90 . . - 202 32 HIS HA H 4.43 . . - 203 32 HIS HB2 H 3.74 . . - 204 32 HIS HB3 H 3.10 . . - 205 32 HIS HD2 H 6.98 . . - 206 32 HIS HE1 H 7.88 . . - 207 33 LEU N N 117.38 . . - 208 33 LEU H H 6.74 . . - 209 33 LEU HA H 4.93 . . - 210 33 LEU HB2 H 1.60 . . - 211 33 LEU HB3 H 1.90 . . - 212 33 LEU HG H 1.76 . . - 213 33 LEU HD1 H 0.74 . . - 214 33 LEU HD2 H 0.86 . . - 215 34 SER N N 119.70 . . - 216 34 SER H H 9.90 . . - 217 34 SER HA H 5.53 . . - 218 34 SER HB2 H 4.24 . . - 219 34 SER HB3 H 3.92 . . - 220 35 ASP N N 122.24 . . - 221 35 ASP H H 9.09 . . - 222 35 ASP HA H 4.15 . . - 223 35 ASP HB2 H 2.55 . . - 224 35 ASP HB3 H 2.55 . . - 225 36 GLU N N 119.00 . . - 226 36 GLU H H 8.77 . . - 227 36 GLU HA H 3.92 . . - 228 36 GLU HB2 H 1.85 . . - 229 36 GLU HB3 H 1.85 . . - 230 36 GLU HG2 H 2.26 . . - 231 36 GLU HG3 H 2.15 . . - 232 37 ASP N N 122.04 . . - 233 37 ASP H H 7.88 . . - 234 37 ASP HA H 4.42 . . - 235 37 ASP HB2 H 2.35 . . - 236 37 ASP HB3 H 2.74 . . - 237 38 PHE N N 121.20 . . - 238 38 PHE H H 9.13 . . - 239 38 PHE HA H 3.60 . . - 240 38 PHE HB2 H 3.27 . . - 241 38 PHE HB3 H 2.92 . . - 242 38 PHE HD1 H 7.13 . . - 243 38 PHE HE1 H 6.45 . . - 244 38 PHE HZ H 5.88 . . - 245 39 LYS N N 117.75 . . - 246 39 LYS H H 7.79 . . - 247 39 LYS HA H 4.16 . . - 248 39 LYS HB2 H 1.79 . . - 249 39 LYS HB3 H 1.79 . . - 250 39 LYS HG2 H 1.29 . . - 251 39 LYS HD2 H 1.50 . . - 252 39 LYS HE2 H 2.77 . . - 253 40 ALA N N 121.84 . . - 254 40 ALA H H 7.67 . . - 255 40 ALA HA H 3.93 . . - 256 40 ALA HB H 1.40 . . - 257 41 VAL N N 117.10 . . - 258 41 VAL H H 8.06 . . - 259 41 VAL HA H 3.46 . . - 260 41 VAL HB H 1.32 . . - 261 41 VAL HG1 H -0.30 . . - 262 41 VAL HG2 H 0.64 . . - 263 42 PHE N N 112.99 . . - 264 42 PHE H H 8.17 . . - 265 42 PHE HA H 4.29 . . - 266 42 PHE HB2 H 2.82 . . - 267 42 PHE HB3 H 2.27 . . - 268 42 PHE HD1 H 6.09 . . - 269 42 PHE HE1 H 6.29 . . - 270 42 PHE HZ H 6.40 . . - 271 43 GLY N N 108.45 . . - 272 43 GLY H H 8.11 . . - 273 43 GLY HA2 H 3.84 . . - 274 44 MET N N 112.32 . . - 275 44 MET H H 7.39 . . - 276 44 MET HA H 4.70 . . - 277 44 MET HB2 H 2.23 . . - 278 44 MET HB3 H 1.98 . . - 279 44 MET HG2 H 2.72 . . - 280 44 MET HG3 H 2.15 . . - 281 44 MET HE H 1.32 . . - 282 45 THR N N 107.11 . . - 283 45 THR H H 8.08 . . - 284 45 THR HA H 4.31 . . - 285 45 THR HB H 4.54 . . - 286 45 THR HG2 H 1.20 . . - 287 46 ARG N N 120.50 . . - 288 46 ARG H H 8.41 . . - 289 46 ARG HA H 3.19 . . - 290 46 ARG HB2 H 0.94 . . - 291 46 ARG HB3 H 1.03 . . - 292 46 ARG HG2 H 0.67 . . - 293 46 ARG HG3 H 0.37 . . - 294 46 ARG HD2 H 2.87 . . - 295 46 ARG HD3 H 2.69 . . - 296 46 ARG HH11 H 6.74 . . - 297 46 ARG NE N 123.58 . . - 298 47 SER N N 113.49 . . - 299 47 SER H H 8.04 . . - 300 47 SER HA H 3.93 . . - 301 47 SER HB2 H 3.61 . . - 302 47 SER HB3 H 3.61 . . - 303 48 ALA N N 125.22 . . - 304 48 ALA H H 7.45 . . - 305 48 ALA HA H 3.93 . . - 306 48 ALA HB H 1.33 . . - 307 49 PHE N N 120.39 . . - 308 49 PHE H H 8.09 . . - 309 49 PHE HA H 3.94 . . - 310 49 PHE HB2 H 3.05 . . - 311 49 PHE HB3 H 2.86 . . - 312 49 PHE HD1 H 6.86 . . - 313 49 PHE HE1 H 6.76 . . - 314 49 PHE HZ H 6.66 . . - 315 50 ALA N N 117.82 . . - 316 50 ALA H H 7.75 . . - 317 50 ALA HA H 3.80 . . - 318 50 ALA HB H 1.30 . . - 319 51 ASN N N 113.17 . . - 320 51 ASN H H 7.02 . . - 321 51 ASN HA H 4.50 . . - 322 51 ASN HB2 H 2.71 . . - 323 51 ASN HB3 H 2.50 . . - 324 51 ASN HD21 H 7.36 . . - 325 51 ASN HD22 H 6.67 . . - 326 51 ASN ND2 N 115.52 . . - 327 52 LEU N N 121.96 . . - 328 52 LEU H H 7.27 . . - 329 52 LEU HA H 4.17 . . - 330 52 LEU HB2 H 0.69 . . - 331 52 LEU HB3 H 1.44 . . - 332 52 LEU HG H 1.77 . . - 333 52 LEU HD1 H 0.37 . . - 334 52 LEU HD2 H 0.57 . . - 335 53 PRO HA H 4.18 . . - 336 53 PRO HB2 H 2.19 . . - 337 53 PRO HB3 H 0.89 . . - 338 53 PRO HG2 H 1.90 . . - 339 53 PRO HG3 H 1.42 . . - 340 53 PRO HD2 H 3.63 . . - 341 53 PRO HD3 H 2.91 . . - 342 54 LEU N N 125.71 . . - 343 54 LEU H H 8.73 . . - 344 54 LEU HA H 3.62 . . - 345 54 LEU HB2 H 1.63 . . - 346 54 LEU HB3 H 1.52 . . - 347 54 LEU HG H 1.40 . . - 348 54 LEU HD1 H 0.79 . . - 349 55 TRP N N 114.45 . . - 350 55 TRP H H 7.84 . . - 351 55 TRP HA H 4.25 . . - 352 55 TRP HB2 H 3.07 . . - 353 55 TRP HB3 H 3.35 . . - 354 55 TRP HD1 H 7.23 . . - 355 55 TRP HE1 H 10.36 . . - 356 55 TRP HE3 H 7.38 . . - 357 55 TRP HZ2 H 7.40 . . - 358 55 TRP HZ3 H 6.95 . . - 359 55 TRP HH2 H 7.10 . . - 360 55 TRP NE1 N 133.44 . . - 361 56 LYS N N 123.52 . . - 362 56 LYS H H 5.93 . . - 363 56 LYS HA H 3.51 . . - 364 56 LYS HB2 H 1.13 . . - 365 56 LYS HB3 H 0.13 . . - 366 56 LYS HG2 H 0.74 . . - 367 56 LYS HG3 H 0.53 . . - 368 56 LYS HD2 H 1.26 . . - 369 56 LYS HE2 H 2.69 . . - 370 56 LYS HE3 H 2.60 . . - 371 57 GLN N N 118.54 . . - 372 57 GLN H H 7.40 . . - 373 57 GLN HA H 3.22 . . - 374 57 GLN HB2 H 1.70 . . - 375 57 GLN HB3 H 1.88 . . - 376 57 GLN HG2 H 1.57 . . - 377 57 GLN HE21 H 7.10 . . - 378 57 GLN HE22 H 6.27 . . - 379 57 GLN NE2 N 116.17 . . - 380 58 GLN N N 115.09 . . - 381 58 GLN H H 8.21 . . - 382 58 GLN HA H 3.85 . . - 383 58 GLN HB2 H 2.18 . . - 384 58 GLN HB3 H 1.81 . . - 385 58 GLN HG2 H 2.53 . . - 386 58 GLN HG3 H 2.26 . . - 387 58 GLN HE21 H 7.42 . . - 388 58 GLN HE22 H 6.92 . . - 389 58 GLN NE2 N 114.27 . . - 390 59 ASN N N 118.95 . . - 391 59 ASN H H 7.88 . . - 392 59 ASN HA H 4.29 . . - 393 59 ASN HB2 H 2.90 . . - 394 59 ASN HB3 H 2.85 . . - 395 59 ASN HD21 H 7.70 . . - 396 59 ASN HD22 H 7.11 . . - 397 59 ASN ND2 N 113.50 . . - 398 60 LEU N N 121.08 . . - 399 60 LEU H H 8.34 . . - 400 60 LEU HA H 4.13 . . - 401 60 LEU HB2 H 1.54 . . - 402 60 LEU HB3 H 2.03 . . - 403 60 LEU HG H 1.75 . . - 404 60 LEU HD1 H 0.82 . . - 405 60 LEU HD2 H 0.92 . . - 406 61 LYS N N 116.69 . . - 407 61 LYS H H 8.27 . . - 408 61 LYS HA H 3.74 . . - 409 61 LYS HB2 H 1.55 . . - 410 61 LYS HB3 H 1.99 . . - 411 61 LYS HG2 H 2.11 . . - 412 61 LYS HG3 H 1.22 . . - 413 61 LYS HD2 H 1.57 . . - 414 61 LYS HE2 H 2.93 . . - 415 61 LYS HE3 H 2.69 . . - 416 62 LYS N N 120.27 . . - 417 62 LYS H H 8.56 . . - 418 62 LYS HA H 4.08 . . - 419 62 LYS HB2 H 1.83 . . - 420 62 LYS HB3 H 1.83 . . - 421 62 LYS HG2 H 1.29 . . - 422 62 LYS HG3 H 1.06 . . - 423 62 LYS HD2 H 1.36 . . - 424 62 LYS HE2 H 2.19 . . - 425 63 GLU N N 119.57 . . - 426 63 GLU H H 7.97 . . - 427 63 GLU HA H 3.94 . . - 428 63 GLU HB2 H 2.07 . . - 429 63 GLU HB3 H 2.16 . . - 430 63 GLU HG2 H 2.35 . . - 431 64 LYS N N 113.62 . . - 432 64 LYS H H 7.34 . . - 433 64 LYS HA H 4.25 . . - 434 64 LYS HB2 H 1.62 . . - 435 64 LYS HB3 H 1.62 . . - 436 64 LYS HG2 H 1.48 . . - 437 64 LYS HG3 H 0.76 . . - 438 64 LYS HD2 H 1.33 . . - 439 64 LYS HD3 H 1.17 . . - 440 64 LYS HE2 H 2.80 . . - 441 64 LYS HE3 H 2.70 . . - 442 65 GLY N N 105.95 . . - 443 65 GLY H H 7.50 . . - 444 65 GLY HA2 H 4.02 . . - 445 65 GLY HA3 H 3.92 . . - 446 66 LEU N N 118.79 . . - 447 66 LEU H H 8.28 . . - 448 66 LEU HA H 4.36 . . - 449 66 LEU HB2 H 1.81 . . - 450 66 LEU HB3 H 1.18 . . - 451 66 LEU HG H 1.37 . . - 452 66 LEU HD1 H 0.54 . . - 453 67 PHE N N 127.09 . . - 454 67 PHE H H 7.76 . . - 455 67 PHE HA H 4.06 . . - 456 67 PHE HB2 H 2.62 . . - 457 67 PHE HB3 H 2.89 . . - 458 67 PHE HD1 H 7.13 . . - 459 67 PHE HE1 H 7.27 . . - 460 67 PHE HZ H 7.22 . . - - stop_ - -save_ - - - ######################## - # Coupling constants # - ######################## - -save_J-values_set_1 - _Saveframe_category coupling_constants - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_cond_1 - _Spectrometer_frequency_1H 500 - _Mol_system_component_name "HEADPIECE DOMAIN FROM CHICKEN VILLIN" - - loop_ - _Coupling_constant_code - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_name - _Coupling_constant_value - _Coupling_constant_value_error - - 3JHNHA 5 GLU H 5 GLU HA 8.4 . - 3JHNHA 6 THR H 6 THR HA 10.1 . - 3JHNHA 7 PHE H 7 PHE HA 10.0 . - 3JHNHA 9 LEU H 9 LEU HA 2.4 . - 3JHNHA 10 ASP H 10 ASP HA 3.6 . - 3JHNHA 12 LEU H 12 LEU HA 9.0 . - 3JHNHA 15 THR H 15 THR HA 8.1 . - 3JHNHA 16 ALA H 16 ALA HA 5.88 . - 3JHNHA 17 ALA H 17 ALA HA 2.2 . - 3JHNHA 18 GLU H 18 GLU HA 4.3 . - 3JHNHA 19 ASP H 19 ASP HA 9.9 . - 3JHNHA 20 LEU H 20 LEU HA 5.0 . - 3JHNHA 22 ARG H 22 ARG HA 3.4 . - 3JHNHA 24 VAL H 24 VAL HA 8.3 . - 3JHNHA 25 ASP H 25 ASP HA 8.6 . - 3JHNHA 27 SER H 27 SER HA 8.9 . - 3JHNHA 28 ARG H 28 ARG HA 9.7 . - 3JHNHA 30 GLU H 30 GLU HA 4.4 . - 3JHNHA 32 HIS H 32 HIS HA 10.6 . - 3JHNHA 33 LEU H 33 LEU HA 9.6 . - 3JHNHA 34 SER H 34 SER HA 4.3 . - 3JHNHA 36 GLU H 36 GLU HA 4.6 . - 3JHNHA 38 PHE H 38 PHE HA 3.3 . - 3JHNHA 39 LYS H 39 LYS HA 4.8 . - 3JHNHA 40 ALA H 40 ALA HA 4.6 . - 3JHNHA 42 PHE H 42 PHE HA 8.4 . - 3JHNHA 46 ARG H 46 ARG HA 3.4 . - 3JHNHA 48 ALA H 48 ALA HA 5.4 . - 3JHNHA 49 PHE H 49 PHE HA 4.0 . - 3JHNHA 50 ALA H 50 ALA HA 5.5 . - 3JHNHA 51 ASN H 51 ASN HA 9.0 . - 3JHNHA 55 TRP H 55 TRP HA 2.8 . - 3JHNHA 57 GLN H 57 GLN HA 5.0 . - 3JHNHA 58 GLN H 58 GLN HA 4.3 . - 3JHNHA 59 ASN H 59 ASN HA 4.0 . - 3JHNHA 60 LEU H 60 LEU HA 4.9 . - 3JHNHA 61 LYS H 61 LYS HA 4.3 . - 3JHNHA 62 LYS H 62 LYS HA 4.4 . - 3JHNHA 63 GLU H 63 GLU HA 4.3 . - 3JHNHA 64 LYS H 64 LYS HA 8.8 . - 3JHNHA 66 LEU H 66 LEU HA 9.2 . - 3JHNHA 67 PHE H 67 PHE HA 7.9 . - - stop_ - -save_ - diff --git a/train_model/shifts/bmr4458.str.corr b/train_model/shifts/bmr4458.str.corr deleted file mode 100644 index d9ac637..0000000 --- a/train_model/shifts/bmr4458.str.corr +++ /dev/null @@ -1,1124 +0,0 @@ -data_4458 - -#Corrected using PDB structure: 1ABA_ -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 5 Y HA 5.17 4.35 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.03 N/A N/A N/A N/A 0.02 -# -#bmr4458.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr4458.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 N/A N/A N/A N/A +/-0.07 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.898 N/A N/A N/A N/A 0.625 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.134 N/A N/A N/A N/A 0.299 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -1H Chemical Shift Assignments and Interproton 3JNHHA Coupling Constants of -Reduced Bacteriophage T4 Glutaredoxin -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Wang Yunjun Y. . - 2 Wishart David S. . - - stop_ - - _BMRB_accession_number 4458 - _BMRB_flat_file_name bmr4458.str - _Entry_type new - _Submission_date 1999-11-15 - _Accession_date 1999-11-16 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - coupling_constants 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 549 - 'coupling constants' 66 - - stop_ - - loop_ - _Related_BMRB_accession_number - _Relationship - - 4459 'Oxidized Bacteriophage T4 Glutaredoxin' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -NMR solution structures of oxidized and reduced bacteriophage T4 glutaredoxin -; - _Citation_status "in preparation" - _Citation_type journal - _MEDLINE_UI_code . - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Wang Yunjun Y. . - 2 Wishart David S. . - - stop_ - - _Journal_abbreviation ? - _Journal_name_full ? - _Journal_volume ? - _Page_first ? - _Page_last ? - _Year ? - - loop_ - _Keyword - - glutaredoxin - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_T4_glutaredoxin - _Saveframe_category molecular_system - - _Mol_system_name "T4 Glutaredoxin" - _Abbreviation_common "T4 Grx" - - loop_ - _Mol_system_component_name - _Mol_label - - "T4 glutaredoxin" $T4Grx - - stop_ - - _System_molecular_weight 20098 - _System_physical_state native - _System_oligomer_state dimmer - _System_paramagnetic no - _System_thiol_state 'all free' - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1AAZ "A Chain A, Glutaredoxin" . - PDB 1DE1 "A Chain A, Nmr Structures Of Oxidized Bacteriophage T4 Glutaredoxin" . - PDB 1DE2 "A Chain A, Nmr Structures Of Reduced Bacteriophage T4 Glutaredoxin" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_T4Grx - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "T4 glutaredoxin" - _Abbreviation_common "T4 Grx" - _Mol_thiol_state 'all free' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 87 - _Mol_residue_sequence -; -MFKVYGYDSNIHKCVYCDNA -KRLLTVKKQPFEFINIMPEK -GVFDDEKIAELLTKLGRDTQ -IGLTMPQVFAPDGSHIGGFD -QLREYFK -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 PHE 3 LYS 4 VAL 5 TYR - 6 GLY 7 TYR 8 ASP 9 SER 10 ASN - 11 ILE 12 HIS 13 LYS 14 CYS 15 VAL - 16 TYR 17 CYS 18 ASP 19 ASN 20 ALA - 21 LYS 22 ARG 23 LEU 24 LEU 25 THR - 26 VAL 27 LYS 28 LYS 29 GLN 30 PRO - 31 PHE 32 GLU 33 PHE 34 ILE 35 ASN - 36 ILE 37 MET 38 PRO 39 GLU 40 LYS - 41 GLY 42 VAL 43 PHE 44 ASP 45 ASP - 46 GLU 47 LYS 48 ILE 49 ALA 50 GLU - 51 LEU 52 LEU 53 THR 54 LYS 55 LEU - 56 GLY 57 ARG 58 ASP 59 THR 60 GLN - 61 ILE 62 GLY 63 LEU 64 THR 65 MET - 66 PRO 67 GLN 68 VAL 69 PHE 70 ALA - 71 PRO 72 ASP 73 GLY 74 SER 75 HIS - 76 ILE 77 GLY 78 GLY 79 PHE 80 ASP - 81 GLN 82 LEU 83 ARG 84 GLU 85 TYR - 86 PHE 87 LYS - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-06-17 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1AAZ "A Chain A, Glutaredoxin" 100.00 87 100 100 5e-46 - PDB 1DE1 "A Chain A, Nmr Structures Of OxidizedBacteriophage T4 Glutaredoxin" 100.00 87 100 100 5e-46 - PDB 1DE2 "A Chain A, Nmr Structures Of ReducedBacteriophage T4 Glutaredoxin" 100.00 87 100 100 5e-46 - PDB 1ABA "Glutaredoxin Mutant With Val 15 Replaced ByGly And Tyr 16 Replaced By Pro (V15g,Y16p)" 100.00 87 98 98 4e-44 - GenBank AAA32529.1 thioredoxin 100.00 87 100 100 5e-46 - GenBank AAD42626.1 "NrdC thioredoxin [Enterobacteria phageT4]" 100.00 87 100 100 5e-46 - PIR TXBPT4 "thioredoxin [validated] - phage T4" 100.00 87 100 100 5e-46 - REF NP_049698.1 "NrdC thioredoxin [Enterobacteriaphage T4]" 100.00 87 100 100 5e-46 - SWISS-PROT P00276 "THIO_BPT4 Thioredoxin" 100.00 87 100 100 5e-46 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $T4Grx "bacteriophage T4" 100665 . . "T4-like phages" "coliphage T4" - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - - $T4Grx 'recombinant technology' "E. coli" Escherichia coli - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $T4Grx 2.0 mM . - - stop_ - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer1 - _Saveframe_category NMR_spectrometer - - _Manufacturer . - _Model . - _Field_strength 500 - -save_ - - -save_NMR_spectrometer2 - _Saveframe_category NMR_spectrometer - - _Manufacturer . - _Model . - _Field_strength 600 - -save_ - - -####################### -# Sample conditions # -####################### - -save_cond_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 7.0 0.1 n/a - temperature 298 0.1 K - pressure 1 0.1 atm - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - - DSS H 1 "methyl protons" ppm 0 internal direct - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_assigned_chemical_shifts - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $cond_1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name "T4 glutaredoxin" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 MET HA H 4.40 0.01 1 - 2 1 MET HB2 H 2.20 0.01 2 - 3 1 MET HB3 H 2.33 0.01 2 - 4 1 MET HG2 H 2.66 0.01 2 - 5 1 MET HG3 H 2.54 0.01 2 - 6 1 MET HE H 2.02 0.01 1 - 7 2 PHE H H 8.48 0.01 1 - 8 2 PHE HA H 4.67 0.01 1 - 9 2 PHE HB2 H 3.25 0.01 2 - 10 2 PHE HB3 H 2.83 0.01 2 - 11 2 PHE HD1 H 7.40 0.01 1 - 12 2 PHE HD2 H 7.40 0.01 1 - 13 2 PHE HE1 H 7.22 0.01 1 - 14 2 PHE HE2 H 7.22 0.01 1 - 15 2 PHE HZ H 7.48 0.01 1 - 16 3 LYS H H 8.71 0.01 1 - 17 3 LYS HA H 5.24 0.01 1 - 18 3 LYS HB2 H 1.92 0.01 2 - 19 3 LYS HB3 H 1.58 0.01 2 - 20 3 LYS HG2 H 1.48 0.01 2 - 21 3 LYS HG3 H 1.35 0.01 2 - 22 3 LYS HD2 H 1.99 0.01 2 - 23 3 LYS HD3 H 1.70 0.01 2 - 24 3 LYS HE2 H 2.91 0.01 1 - 25 3 LYS HE3 H 2.91 0.01 1 - 26 4 VAL H H 9.01 0.01 1 - 27 4 VAL HA H 4.83 0.01 1 - 28 4 VAL HB H 2.30 0.01 1 - 29 4 VAL HG1 H 0.90 0.01 2 - 30 4 VAL HG2 H 0.85 0.01 2 - 31 5 TYR H H 9.48 0.01 1 - 32 5 TYR HA H 5.20 0.01 1 - 33 5 TYR HB2 H 2.64 0.01 1 - 34 5 TYR HB3 H 3.20 0.01 1 - 35 5 TYR HD1 H 7.11 0.01 1 - 36 5 TYR HD2 H 7.11 0.01 1 - 37 5 TYR HE1 H 6.54 0.01 1 - 38 5 TYR HE2 H 6.54 0.01 1 - 39 6 GLY H H 8.47 0.01 1 - 40 6 GLY HA2 H 4.24 0.01 2 - 41 6 GLY HA3 H 4.00 0.01 2 - 42 7 TYR H H 8.25 0.01 1 - 43 7 TYR HA H 5.20 0.01 1 - 44 7 TYR HB2 H 2.94 0.01 1 - 45 7 TYR HB3 H 3.68 0.01 1 - 46 7 TYR HD1 H 7.32 0.01 1 - 47 7 TYR HD2 H 7.32 0.01 1 - 48 7 TYR HE1 H 6.84 0.01 1 - 49 7 TYR HE2 H 6.84 0.01 1 - 50 8 ASP H H 8.70 0.01 1 - 51 8 ASP HA H 4.74 0.01 1 - 52 8 ASP HB2 H 2.91 0.01 2 - 53 8 ASP HB3 H 2.84 0.01 2 - 54 9 SER H H 7.36 0.01 1 - 55 9 SER HA H 4.11 0.01 1 - 56 9 SER HB2 H 4.57 0.01 2 - 57 9 SER HB3 H 4.36 0.01 2 - 58 10 ASN H H 8.39 0.01 1 - 59 10 ASN HA H 4.49 0.01 1 - 60 10 ASN HB2 H 3.20 0.01 2 - 61 10 ASN HB3 H 3.03 0.01 2 - 62 11 ILE H H 8.13 0.01 1 - 63 11 ILE HA H 4.08 0.01 1 - 64 11 ILE HB H 2.08 0.01 1 - 65 11 ILE HG12 H 1.20 0.01 2 - 66 11 ILE HG13 H 0.93 0.01 2 - 67 11 ILE HG2 H 1.01 0.01 1 - 68 11 ILE HD1 H 0.85 0.01 1 - 69 12 HIS H H 8.77 0.01 1 - 70 12 HIS HA H 4.50 0.01 1 - 71 12 HIS HB2 H 2.79 0.01 1 - 72 12 HIS HB3 H 2.73 0.01 1 - 73 12 HIS HD1 H 8.34 0.01 2 - 74 12 HIS HE1 H 5.81 0.01 2 - 75 13 LYS H H 7.99 0.01 1 - 76 13 LYS HA H 4.20 0.01 1 - 77 13 LYS HB2 H 1.58 0.01 2 - 78 13 LYS HB3 H 1.65 0.01 2 - 79 13 LYS HG2 H 1.72 0.01 2 - 80 13 LYS HG3 H 1.73 0.01 2 - 81 13 LYS HD2 H 2.01 0.01 1 - 82 13 LYS HD3 H 2.01 0.01 1 - 83 13 LYS HE2 H 3.14 0.01 1 - 84 13 LYS HE3 H 3.14 0.01 1 - 85 14 CYS H H 8.23 0.01 1 - 86 14 CYS HA H 4.82 0.01 1 - 87 14 CYS HB2 H 2.74 0.01 2 - 88 14 CYS HB3 H 2.76 0.01 2 - 89 15 VAL H H 8.00 0.01 1 - 90 15 VAL HA H 3.82 0.01 1 - 91 15 VAL HB H 1.88 0.01 1 - 92 15 VAL HG1 H 0.92 0.01 2 - 93 15 VAL HG2 H 0.86 0.01 2 - 94 16 TYR H H 9.05 0.01 1 - 95 16 TYR HA H 4.08 0.01 1 - 96 16 TYR HB2 H 3.27 0.01 2 - 97 16 TYR HB3 H 2.92 0.01 2 - 98 16 TYR HD1 H 7.24 0.01 1 - 99 16 TYR HD2 H 7.24 0.01 1 - 100 16 TYR HE1 H 7.05 0.01 1 - 101 16 TYR HE2 H 7.05 0.01 1 - 102 17 CYS H H 8.25 0.01 1 - 103 17 CYS HA H 4.70 0.01 1 - 104 17 CYS HB2 H 3.21 0.01 2 - 105 17 CYS HB3 H 2.96 0.01 2 - 106 18 ASP H H 8.15 0.01 1 - 107 18 ASP HA H 3.95 0.01 1 - 108 18 ASP HB2 H 2.80 0.01 2 - 109 18 ASP HB3 H 2.66 0.01 2 - 110 19 ASN H H 8.58 0.01 1 - 111 19 ASN HA H 4.39 0.01 1 - 112 19 ASN HB2 H 2.16 0.01 1 - 113 19 ASN HB3 H 2.16 0.01 1 - 114 19 ASN HD21 H 7.04 0.01 2 - 115 19 ASN HD22 H 5.93 0.01 2 - 116 20 ALA H H 7.95 0.01 1 - 117 20 ALA HA H 4.16 0.01 1 - 118 20 ALA HB H 1.53 0.01 1 - 119 21 LYS H H 7.68 0.01 1 - 120 21 LYS HA H 3.30 0.01 1 - 121 21 LYS HB2 H 1.52 0.01 1 - 122 21 LYS HB3 H 1.52 0.01 1 - 123 21 LYS HG2 H 1.87 0.01 2 - 124 21 LYS HG3 H 1.22 0.01 2 - 125 21 LYS HD2 H 1.94 0.01 1 - 126 21 LYS HD3 H 1.94 0.01 1 - 127 22 ARG H H 8.10 0.01 1 - 128 22 ARG HA H 4.06 0.01 1 - 129 22 ARG HB2 H 1.91 0.01 1 - 130 22 ARG HB3 H 1.91 0.01 1 - 131 22 ARG HG2 H 1.67 0.01 2 - 132 22 ARG HG3 H 1.74 0.01 2 - 133 22 ARG HD2 H 3.24 0.01 1 - 134 22 ARG HD3 H 3.24 0.01 1 - 135 22 ARG HE H 7.32 0.01 1 - 136 23 LEU H H 8.09 0.01 1 - 137 23 LEU HA H 4.08 0.01 1 - 138 23 LEU HB2 H 1.79 0.01 1 - 139 23 LEU HB3 H 1.79 0.01 1 - 140 23 LEU HG H 1.38 0.01 1 - 141 23 LEU HD1 H 0.95 0.01 2 - 142 23 LEU HD2 H 0.91 0.01 2 - 143 24 LEU H H 7.52 0.01 1 - 144 24 LEU HA H 3.45 0.01 1 - 145 24 LEU HB2 H 1.26 0.01 1 - 146 24 LEU HB3 H 1.26 0.01 1 - 147 24 LEU HG H 1.43 0.01 1 - 148 24 LEU HD1 H 0.16 0.01 2 - 149 24 LEU HD2 H 0.06 0.01 2 - 150 25 THR H H 7.85 0.01 1 - 151 25 THR HA H 4.23 0.01 1 - 152 25 THR HB H 4.45 0.01 1 - 153 25 THR HG1 H 1.37 0.01 1 - 154 25 THR HG2 H 1.37 0.01 1 - 155 26 VAL H H 8.75 0.01 1 - 156 26 VAL HA H 3.87 0.01 1 - 157 26 VAL HB H 2.24 0.01 1 - 158 26 VAL HG1 H 1.12 0.01 2 - 159 26 VAL HG2 H 1.00 0.01 2 - 160 27 LYS H H 7.71 0.01 1 - 161 27 LYS HA H 4.18 0.01 1 - 162 27 LYS HB2 H 1.44 0.01 2 - 163 27 LYS HB3 H 1.37 0.01 2 - 164 27 LYS HG2 H 1.70 0.01 2 - 165 27 LYS HG3 H 1.32 0.01 2 - 166 27 LYS HD2 H 1.32 0.01 2 - 167 27 LYS HD3 H 1.17 0.01 2 - 168 27 LYS HE2 H 2.62 0.01 1 - 169 27 LYS HE3 H 2.62 0.01 1 - 170 28 LYS H H 7.98 0.01 1 - 171 28 LYS HA H 3.98 0.01 1 - 172 28 LYS HB2 H 2.10 0.01 2 - 173 28 LYS HB3 H 1.99 0.01 2 - 174 28 LYS HG2 H 1.42 0.01 2 - 175 28 LYS HG3 H 1.51 0.01 2 - 176 28 LYS HD2 H 1.95 0.01 2 - 177 28 LYS HD3 H 1.96 0.01 2 - 178 28 LYS HE2 H 3.12 0.01 2 - 179 28 LYS HE3 H 2.99 0.01 2 - 180 29 GLN H H 8.27 0.01 1 - 181 29 GLN HA H 4.98 0.01 1 - 182 29 GLN HB2 H 2.26 0.01 1 - 183 29 GLN HB3 H 2.26 0.01 1 - 184 29 GLN HG2 H 1.83 0.01 1 - 185 29 GLN HG3 H 1.83 0.01 1 - 186 30 PRO HA H 4.67 0.01 1 - 187 30 PRO HB2 H 2.40 0.01 2 - 188 30 PRO HB3 H 2.16 0.01 2 - 189 30 PRO HG2 H 2.81 0.01 2 - 190 30 PRO HG3 H 2.65 0.01 2 - 191 30 PRO HD2 H 4.06 0.01 2 - 192 30 PRO HD3 H 3.97 0.01 2 - 193 31 PHE H H 8.16 0.01 1 - 194 31 PHE HA H 5.67 0.01 1 - 195 31 PHE HB2 H 3.10 0.01 1 - 196 31 PHE HB3 H 2.73 0.01 1 - 197 31 PHE HD1 H 7.36 0.01 1 - 198 31 PHE HD2 H 7.36 0.01 1 - 199 31 PHE HE1 H 7.24 0.01 1 - 200 31 PHE HE2 H 7.24 0.01 1 - 201 31 PHE HZ H 7.28 0.01 1 - 202 32 GLU H H 8.84 0.01 1 - 203 32 GLU HA H 4.54 0.01 1 - 204 32 GLU HB2 H 1.98 0.01 2 - 205 32 GLU HB3 H 1.89 0.01 2 - 206 32 GLU HG2 H 2.25 0.01 1 - 207 32 GLU HG3 H 2.25 0.01 1 - 208 33 PHE H H 9.31 0.01 1 - 209 33 PHE HA H 5.42 0.01 1 - 210 33 PHE HB2 H 3.28 0.01 1 - 211 33 PHE HB3 H 2.92 0.01 1 - 212 33 PHE HD1 H 7.21 0.01 1 - 213 33 PHE HD2 H 7.21 0.01 1 - 214 33 PHE HE1 H 7.04 0.01 1 - 215 33 PHE HE2 H 7.04 0.01 1 - 216 33 PHE HZ H 6.93 0.01 1 - 217 34 ILE H H 9.03 0.01 1 - 218 34 ILE HA H 3.89 0.01 1 - 219 34 ILE HB H 1.05 0.01 1 - 220 34 ILE HG12 H 0.72 0.01 2 - 221 34 ILE HG13 H 0.22 0.01 2 - 222 34 ILE HG2 H 0.66 0.01 1 - 223 34 ILE HD1 H 0.82 0.01 1 - 224 35 ASN H H 8.43 0.01 1 - 225 35 ASN HA H 5.03 0.01 1 - 226 35 ASN HB2 H 3.08 0.01 2 - 227 35 ASN HB3 H 2.87 0.01 2 - 228 36 ILE H H 8.51 0.01 1 - 229 36 ILE HA H 4.34 0.01 1 - 230 36 ILE HB H 2.00 0.01 1 - 231 36 ILE HG12 H 1.02 0.01 2 - 232 36 ILE HG2 H 0.84 0.01 1 - 233 36 ILE HD1 H 0.72 0.01 1 - 234 37 MET H H 7.92 0.01 1 - 235 37 MET HA H 5.43 0.01 1 - 236 37 MET HB2 H 1.91 0.01 2 - 237 37 MET HB3 H 1.73 0.01 2 - 238 37 MET HG2 H 2.42 0.01 2 - 239 37 MET HG3 H 2.36 0.01 2 - 240 37 MET HE H 1.35 0.01 1 - 241 38 PRO HA H 4.30 0.01 1 - 242 38 PRO HB2 H 2.40 0.01 2 - 243 38 PRO HB3 H 2.13 0.01 2 - 244 38 PRO HG2 H 2.08 0.01 2 - 245 38 PRO HG3 H 1.97 0.01 2 - 246 38 PRO HD2 H 4.16 0.01 2 - 247 38 PRO HD3 H 3.36 0.01 2 - 248 39 GLU H H 7.31 0.01 1 - 249 39 GLU HA H 4.48 0.01 1 - 250 39 GLU HB2 H 1.95 0.01 2 - 251 39 GLU HB3 H 1.79 0.01 2 - 252 39 GLU HG2 H 2.20 0.01 2 - 253 39 GLU HG3 H 2.17 0.01 2 - 254 40 LYS H H 8.92 0.01 1 - 255 40 LYS HA H 3.72 0.01 1 - 256 40 LYS HB2 H 1.85 0.01 1 - 257 40 LYS HB3 H 1.85 0.01 1 - 258 40 LYS HG2 H 1.53 0.01 2 - 259 40 LYS HG3 H 1.61 0.01 2 - 260 40 LYS HD2 H 1.59 0.01 2 - 261 40 LYS HD3 H 1.52 0.01 2 - 262 40 LYS HE2 H 3.12 0.01 1 - 263 40 LYS HE3 H 3.12 0.01 1 - 264 41 GLY H H 8.07 0.01 1 - 265 41 GLY HA2 H 4.17 0.01 2 - 266 41 GLY HA3 H 3.64 0.01 2 - 267 42 VAL H H 8.05 0.01 1 - 268 42 VAL HA H 4.35 0.01 1 - 269 42 VAL HB H 1.85 0.01 1 - 270 42 VAL HG1 H 0.92 0.01 2 - 271 42 VAL HG2 H 0.77 0.01 2 - 272 43 PHE H H 8.38 0.01 1 - 273 43 PHE HA H 5.13 0.01 1 - 274 43 PHE HB2 H 2.96 0.01 1 - 275 43 PHE HB3 H 2.96 0.01 1 - 276 43 PHE HD1 H 7.43 0.01 1 - 277 43 PHE HD2 H 7.43 0.01 1 - 278 43 PHE HE1 H 7.33 0.01 1 - 279 43 PHE HE2 H 7.33 0.01 1 - 280 43 PHE HZ H 6.98 0.01 1 - 281 44 ASP H H 8.44 0.01 1 - 282 44 ASP HA H 4.82 0.01 1 - 283 44 ASP HB2 H 2.47 0.01 1 - 284 44 ASP HB3 H 2.47 0.01 1 - 285 45 ASP H H 8.35 0.01 1 - 286 45 ASP HA H 4.42 0.01 1 - 287 45 ASP HB2 H 2.84 0.01 2 - 288 45 ASP HB3 H 2.72 0.01 2 - 289 46 GLU H H 8.33 0.01 1 - 290 46 GLU HA H 4.18 0.01 1 - 291 46 GLU HB2 H 2.22 0.01 2 - 292 46 GLU HB3 H 2.16 0.01 2 - 293 46 GLU HG2 H 2.55 0.01 2 - 294 46 GLU HG3 H 2.39 0.01 2 - 295 47 LYS H H 7.88 0.01 1 - 296 47 LYS HA H 4.23 0.01 1 - 297 47 LYS HB2 H 1.90 0.01 2 - 298 47 LYS HB3 H 2.14 0.01 2 - 299 47 LYS HG2 H 1.52 0.01 2 - 300 47 LYS HG3 H 1.03 0.01 2 - 301 47 LYS HD2 H 1.71 0.01 1 - 302 47 LYS HD3 H 1.71 0.01 1 - 303 47 LYS HE2 H 3.07 0.01 1 - 304 47 LYS HE3 H 3.07 0.01 1 - 305 48 ILE H H 8.26 0.01 1 - 306 48 ILE HA H 3.68 0.01 1 - 307 48 ILE HB H 2.04 0.01 1 - 308 48 ILE HG12 H 1.57 0.01 2 - 309 48 ILE HG13 H 1.24 0.01 2 - 310 48 ILE HG2 H 0.73 0.01 1 - 311 48 ILE HD1 H 0.76 0.01 1 - 312 49 ALA H H 8.05 0.01 1 - 313 49 ALA HA H 3.98 0.01 1 - 314 49 ALA HB H 1.50 0.01 1 - 315 50 GLU H H 7.72 0.01 1 - 316 50 GLU HA H 3.96 0.01 1 - 317 50 GLU HB2 H 2.02 0.01 1 - 318 50 GLU HB3 H 2.02 0.01 1 - 319 50 GLU HG2 H 2.30 0.01 1 - 320 50 GLU HG3 H 2.30 0.01 1 - 321 51 LEU H H 7.79 0.01 1 - 322 51 LEU HA H 3.45 0.01 1 - 323 51 LEU HB2 H 0.98 0.01 1 - 324 51 LEU HB3 H 1.83 0.01 1 - 325 51 LEU HG H 1.15 0.01 1 - 326 51 LEU HD1 H 0.53 0.01 2 - 327 51 LEU HD2 H 0.37 0.01 2 - 328 52 LEU H H 8.73 0.01 1 - 329 52 LEU HA H 3.69 0.01 1 - 330 52 LEU HB2 H 1.62 0.01 1 - 331 52 LEU HB3 H 1.62 0.01 1 - 332 52 LEU HG H 1.84 0.01 1 - 333 52 LEU HD1 H 0.62 0.01 2 - 334 52 LEU HD2 H 0.51 0.01 2 - 335 53 THR H H 8.09 0.01 1 - 336 53 THR HA H 4.03 0.01 1 - 337 53 THR HB H 4.35 0.01 1 - 338 53 THR HG1 H 1.20 0.01 1 - 339 53 THR HG2 H 1.02 0.01 1 - 340 54 LYS H H 7.77 0.01 1 - 341 54 LYS HA H 4.10 0.01 1 - 342 54 LYS HB2 H 1.74 0.01 2 - 343 54 LYS HB3 H 1.47 0.01 2 - 344 54 LYS HG2 H 1.24 0.01 2 - 345 54 LYS HG3 H 0.96 0.01 2 - 346 54 LYS HE2 H 2.61 0.01 2 - 347 54 LYS HE3 H 2.54 0.01 2 - 348 55 LEU H H 7.90 0.01 1 - 349 55 LEU HA H 4.16 0.01 1 - 350 55 LEU HB2 H 1.70 0.01 2 - 351 55 LEU HB3 H 1.49 0.01 2 - 352 55 LEU HG H 1.80 0.01 1 - 353 55 LEU HD1 H 0.66 0.01 2 - 354 55 LEU HD2 H 0.36 0.01 2 - 355 56 GLY H H 7.97 0.01 1 - 356 56 GLY HA2 H 3.98 0.01 1 - 357 56 GLY HA3 H 3.98 0.01 1 - 358 57 ARG H H 8.08 0.01 1 - 359 57 ARG HA H 4.65 0.01 1 - 360 57 ARG HB2 H 1.89 0.01 2 - 361 57 ARG HB3 H 1.71 0.01 2 - 362 57 ARG HG2 H 1.66 0.01 2 - 363 57 ARG HG3 H 1.22 0.01 2 - 364 57 ARG HD2 H 3.11 0.01 1 - 365 57 ARG HD3 H 3.11 0.01 1 - 366 57 ARG HE H 7.62 0.01 1 - 367 58 ASP H H 8.63 0.01 1 - 368 58 ASP HA H 4.69 0.01 1 - 369 58 ASP HB2 H 2.83 0.01 2 - 370 58 ASP HB3 H 2.74 0.01 2 - 371 59 THR H H 7.43 0.01 1 - 372 59 THR HA H 4.63 0.01 1 - 373 59 THR HB H 4.27 0.01 1 - 374 59 THR HG1 H 1.22 0.01 1 - 375 59 THR HG2 H 1.22 0.01 1 - 376 60 GLN H H 8.44 0.01 1 - 377 60 GLN HA H 4.24 0.01 1 - 378 60 GLN HB2 H 2.16 0.01 2 - 379 60 GLN HB3 H 1.98 0.01 2 - 380 60 GLN HG2 H 2.06 0.01 1 - 381 60 GLN HG3 H 2.06 0.01 1 - 382 60 GLN HE21 H 7.34 0.01 2 - 383 60 GLN HE22 H 5.81 0.01 2 - 384 61 ILE H H 8.15 0.01 1 - 385 61 ILE HA H 3.84 0.01 1 - 386 61 ILE HB H 1.82 0.01 1 - 387 61 ILE HG12 H 1.23 0.01 2 - 388 61 ILE HG13 H 0.91 0.01 2 - 389 61 ILE HG2 H 1.24 0.01 1 - 390 61 ILE HD1 H 1.56 0.01 1 - 391 62 GLY H H 9.05 0.01 1 - 392 62 GLY HA2 H 4.23 0.01 2 - 393 62 GLY HA3 H 3.74 0.01 2 - 394 63 LEU H H 7.69 0.01 1 - 395 63 LEU HA H 4.33 0.01 1 - 396 63 LEU HB2 H 1.73 0.01 2 - 397 63 LEU HB3 H 1.46 0.01 2 - 398 63 LEU HG H 1.26 0.01 1 - 399 63 LEU HD1 H 0.89 0.01 2 - 400 63 LEU HD2 H 0.69 0.01 2 - 401 64 THR H H 8.27 0.01 1 - 402 64 THR HA H 4.50 0.01 1 - 403 64 THR HB H 4.15 0.01 1 - 404 64 THR HG1 H 1.36 0.01 1 - 405 64 THR HG2 H 1.36 0.01 1 - 406 65 MET H H 8.38 0.01 1 - 407 65 MET HA H 5.13 0.01 1 - 408 65 MET HB2 H 2.24 0.01 2 - 409 65 MET HB3 H 2.15 0.01 2 - 410 65 MET HG2 H 2.48 0.01 2 - 411 65 MET HG3 H 2.65 0.01 2 - 412 65 MET HE H 1.81 0.01 1 - 413 66 PRO HA H 5.28 0.01 1 - 414 66 PRO HB2 H 2.43 0.01 2 - 415 66 PRO HB3 H 2.13 0.01 2 - 416 66 PRO HG2 H 1.99 0.01 2 - 417 66 PRO HG3 H 1.90 0.01 2 - 418 66 PRO HD2 H 4.07 0.01 2 - 419 66 PRO HD3 H 3.60 0.01 2 - 420 67 GLN H H 8.51 0.01 1 - 421 67 GLN HA H 4.77 0.01 1 - 422 67 GLN HB2 H 2.38 0.01 1 - 423 67 GLN HB3 H 2.38 0.01 1 - 424 67 GLN HG2 H 3.02 0.01 1 - 425 67 GLN HG3 H 3.02 0.01 1 - 426 68 VAL H H 9.18 0.01 1 - 427 68 VAL HA H 5.36 0.01 1 - 428 68 VAL HB H 1.87 0.01 1 - 429 68 VAL HG1 H 1.10 0.01 1 - 430 68 VAL HG2 H 1.10 0.01 1 - 431 69 PHE H H 9.69 0.01 1 - 432 69 PHE HA H 5.17 0.01 1 - 433 69 PHE HB2 H 3.09 0.01 1 - 434 69 PHE HB3 H 3.00 0.01 1 - 435 69 PHE HD1 H 7.50 0.01 1 - 436 69 PHE HD2 H 7.50 0.01 1 - 437 69 PHE HE1 H 7.23 0.01 1 - 438 69 PHE HE2 H 7.23 0.01 1 - 439 69 PHE HZ H 6.83 0.01 1 - 440 70 ALA H H 9.20 0.01 1 - 441 70 ALA HA H 3.97 0.01 1 - 442 70 ALA HB H 1.35 0.01 1 - 443 71 PRO HA H 4.21 0.01 1 - 444 71 PRO HB2 H 2.25 0.01 2 - 445 71 PRO HB3 H 1.85 0.01 2 - 446 71 PRO HG2 H 1.55 0.01 2 - 447 71 PRO HG3 H 1.23 0.01 2 - 448 71 PRO HD2 H 4.04 0.01 2 - 449 71 PRO HD3 H 3.47 0.01 2 - 450 72 ASP H H 7.48 0.01 1 - 451 72 ASP HA H 4.49 0.01 1 - 452 72 ASP HB2 H 3.09 0.01 2 - 453 72 ASP HB3 H 2.60 0.01 2 - 454 73 GLY H H 8.52 0.01 1 - 455 73 GLY HA2 H 4.45 0.01 2 - 456 73 GLY HA3 H 3.71 0.01 2 - 457 74 SER H H 8.35 0.01 1 - 458 74 SER HA H 4.37 0.01 1 - 459 74 SER HB2 H 3.93 0.01 1 - 460 74 SER HB3 H 3.93 0.01 1 - 461 75 HIS H H 9.66 0.01 1 - 462 75 HIS HA H 4.29 0.01 1 - 463 75 HIS HB2 H 3.60 0.01 1 - 464 75 HIS HB3 H 3.60 0.01 1 - 465 75 HIS HD1 H 8.28 0.01 2 - 466 75 HIS HE1 H 5.75 0.01 2 - 467 76 ILE H H 8.20 0.01 1 - 468 76 ILE HA H 3.89 0.01 1 - 469 76 ILE HB H 1.63 0.01 1 - 470 76 ILE HG12 H 1.14 0.01 2 - 471 76 ILE HG13 H 0.70 0.01 2 - 472 76 ILE HG2 H 0.44 0.01 1 - 473 76 ILE HD1 H 0.19 0.01 1 - 474 77 GLY H H 6.69 0.01 1 - 475 77 GLY HA2 H 4.25 0.01 2 - 476 77 GLY HA3 H 3.18 0.01 2 - 477 78 GLY H H 8.07 0.01 1 - 478 78 GLY HA2 H 4.05 0.01 2 - 479 78 GLY HA3 H 3.88 0.01 2 - 480 79 PHE H H 9.15 0.01 1 - 481 79 PHE HA H 4.17 0.01 1 - 482 79 PHE HB2 H 3.27 0.01 1 - 483 79 PHE HB3 H 3.08 0.01 1 - 484 79 PHE HD1 H 7.35 0.01 1 - 485 79 PHE HD2 H 7.35 0.01 1 - 486 79 PHE HE1 H 7.35 0.01 1 - 487 79 PHE HE2 H 7.35 0.01 1 - 488 79 PHE HZ H 6.98 0.01 1 - 489 80 ASP H H 8.68 0.01 1 - 490 80 ASP HA H 3.93 0.01 1 - 491 80 ASP HB2 H 2.60 0.01 2 - 492 80 ASP HB3 H 2.44 0.01 2 - 493 81 GLN H H 7.04 0.01 1 - 494 81 GLN HA H 3.95 0.01 1 - 495 81 GLN HB2 H 2.00 0.01 2 - 496 81 GLN HB3 H 1.83 0.01 2 - 497 81 GLN HG2 H 2.71 0.01 2 - 498 81 GLN HG3 H 2.83 0.01 2 - 499 81 GLN HE21 H 7.89 0.01 2 - 500 81 GLN HE22 H 7.17 0.01 2 - 501 82 LEU H H 8.11 0.01 1 - 502 82 LEU HA H 3.90 0.01 1 - 503 82 LEU HB2 H 2.07 0.01 2 - 504 82 LEU HB3 H 1.89 0.01 2 - 505 82 LEU HG H 1.75 0.01 1 - 506 82 LEU HD1 H 0.98 0.01 2 - 507 82 LEU HD2 H 0.81 0.01 2 - 508 83 ARG H H 7.96 0.01 1 - 509 83 ARG HA H 3.81 0.01 1 - 510 83 ARG HB2 H 1.58 0.01 2 - 511 83 ARG HB3 H 1.44 0.01 2 - 512 83 ARG HG2 H 1.32 0.01 1 - 513 83 ARG HG3 H 1.32 0.01 1 - 514 83 ARG HD2 H 3.17 0.01 2 - 515 83 ARG HD3 H 3.05 0.01 2 - 516 83 ARG HE H 7.08 0.01 1 - 517 84 GLU H H 7.16 0.01 1 - 518 84 GLU HA H 4.05 0.01 1 - 519 84 GLU HB2 H 2.10 0.01 2 - 520 84 GLU HB3 H 1.97 0.01 2 - 521 84 GLU HG2 H 2.36 0.01 2 - 522 84 GLU HG3 H 2.28 0.01 2 - 523 85 TYR H H 7.76 0.01 1 - 524 85 TYR HA H 3.99 0.01 1 - 525 85 TYR HB2 H 2.96 0.01 1 - 526 85 TYR HB3 H 3.23 0.01 1 - 527 85 TYR HD1 H 6.69 0.01 1 - 528 85 TYR HD2 H 6.69 0.01 1 - 529 85 TYR HE1 H 6.31 0.01 1 - 530 85 TYR HE2 H 6.31 0.01 1 - 531 86 PHE H H 7.04 0.01 1 - 532 86 PHE HA H 4.57 0.01 1 - 533 86 PHE HB2 H 2.78 0.01 1 - 534 86 PHE HB3 H 3.47 0.01 1 - 535 86 PHE HD1 H 7.54 0.01 1 - 536 86 PHE HD2 H 7.54 0.01 1 - 537 86 PHE HE1 H 7.20 0.01 1 - 538 86 PHE HE2 H 7.20 0.01 1 - 539 86 PHE HZ H 6.80 0.01 1 - 540 87 LYS H H 7.46 0.01 1 - 541 87 LYS HA H 4.02 0.01 1 - 542 87 LYS HB2 H 1.83 0.01 2 - 543 87 LYS HB3 H 1.67 0.01 2 - 544 87 LYS HG2 H 1.48 0.01 2 - 545 87 LYS HG3 H 1.44 0.01 2 - 546 87 LYS HD2 H 1.68 0.01 1 - 547 87 LYS HD3 H 1.68 0.01 1 - 548 87 LYS HE2 H 3.03 0.01 1 - 549 87 LYS HE3 H 3.03 0.01 1 - - stop_ - -save_ - - - ######################## - # Coupling constants # - ######################## - -save_coupling_constants - _Saveframe_category coupling_constants - - _Details -; -3JHNHA coupling constants were measured according to Wang, Y., Nip, A. M. and Wishart, D.S. (1997) J. Biomol. NMR 10, 373-382 -; - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $cond_1 - _Mol_system_component_name "T4 glutaredoxin" - - loop_ - _Coupling_constant_code - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_name - _Coupling_constant_value - _Coupling_constant_value_error - - 3JHNHA 2 PHE H 2 PHE HA 6.2 0.5 - 3JHNHA 3 LYS H 3 LYS HA 10.1 0.5 - 3JHNHA 4 VAL H 4 VAL HA 10.4 0.5 - 3JHNHA 5 TYR H 5 TYR HA 8.9 0.5 - 3JHNHA 7 TYR H 7 TYR HA 10.4 0.5 - 3JHNHA 10 ASN H 10 ASN HA 4.5 0.5 - 3JHNHA 11 ILE H 11 ILE HA 8.4 0.5 - 3JHNHA 12 HIS H 12 HIS HA 5.7 0.5 - 3JHNHA 13 LYS H 13 LYS HA 4.1 0.5 - 3JHNHA 15 VAL H 15 VAL HA 5.6 0.5 - 3JHNHA 16 TYR H 16 TYR HA 5.5 0.5 - 3JHNHA 17 CYS H 17 CYS HA 5.3 0.5 - 3JHNHA 19 ASN H 19 ASN HA 4.5 0.5 - 3JHNHA 20 ALA H 20 ALA HA 3.9 0.5 - 3JHNHA 21 LYS H 21 LYS HA 4.0 0.5 - 3JHNHA 22 ARG H 22 ARG HA 3.6 0.5 - 3JHNHA 23 LEU H 23 LEU HA 4.1 0.5 - 3JHNHA 24 LEU H 24 LEU HA 4.4 0.5 - 3JHNHA 25 THR H 25 THR HA 4.8 0.5 - 3JHNHA 26 VAL H 26 VAL HA 4.9 0.5 - 3JHNHA 27 LYS H 27 LYS HA 6.7 0.5 - 3JHNHA 29 GLN H 29 GLN HA 9.2 0.5 - 3JHNHA 31 PHE H 31 PHE HA 7.4 0.5 - 3JHNHA 32 GLU H 32 GLU HA 9.1 0.5 - 3JHNHA 33 PHE H 33 PHE HA 8.4 0.5 - 3JHNHA 34 ILE H 34 ILE HA 9.3 0.5 - 3JHNHA 35 ASN H 35 ASN HA 7.2 0.5 - 3JHNHA 36 ILE H 36 ILE HA 5.7 0.5 - 3JHNHA 37 MET H 37 MET HA 8.2 0.5 - 3JHNHA 39 GLU H 39 GLU HA 6.5 0.5 - 3JHNHA 40 LYS H 40 LYS HA 3.7 0.5 - 3JHNHA 42 VAL H 42 VAL HA 9.4 0.5 - 3JHNHA 43 PHE H 43 PHE HA 6.1 0.5 - 3JHNHA 44 ASP H 44 ASP HA 6.1 0.5 - 3JHNHA 46 GLU H 46 GLU HA 3.9 0.5 - 3JHNHA 47 LYS H 47 LYS HA 7.5 0.5 - 3JHNHA 48 ILE H 48 ILE HA 4.7 0.5 - 3JHNHA 49 ALA H 49 ALA HA 4.7 0.5 - 3JHNHA 50 GLU H 50 GLU HA 5.5 0.5 - 3JHNHA 51 LEU H 51 LEU HA 5.0 0.5 - 3JHNHA 52 LEU H 52 LEU HA 4.2 0.5 - 3JHNHA 53 THR H 53 THR HA 3.9 0.5 - 3JHNHA 54 LYS H 54 LYS HA 4.7 0.5 - 3JHNHA 55 LEU H 55 LEU HA 6.8 0.5 - 3JHNHA 57 ARG H 57 ARG HA 8.3 0.5 - 3JHNHA 58 ASP H 58 ASP HA 7.2 0.5 - 3JHNHA 59 THR H 59 THR HA 7.7 0.5 - 3JHNHA 60 GLN H 60 GLN HA 7.5 0.5 - 3JHNHA 61 ILE H 61 ILE HA 5.0 0.5 - 3JHNHA 63 LEU H 63 LEU HA 5.3 0.5 - 3JHNHA 64 THR H 64 THR HA 7.3 0.5 - 3JHNHA 65 MET H 65 MET HA 9.6 0.5 - 3JHNHA 67 GLN H 67 GLN HA 9.7 0.5 - 3JHNHA 68 VAL H 68 VAL HA 7.8 0.5 - 3JHNHA 69 PHE H 69 PHE HA 7.6 0.5 - 3JHNHA 70 ALA H 70 ALA HA 5.0 0.5 - 3JHNHA 72 ASP H 72 ASP HA 5.8 0.5 - 3JHNHA 74 SER H 74 SER HA 4.8 0.5 - 3JHNHA 75 HIS H 75 HIS HA 4.3 0.5 - 3JHNHA 76 ILE H 76 ILE HA 7.8 0.5 - 3JHNHA 79 PHE H 79 PHE HA 5.2 0.5 - 3JHNHA 80 ASP H 80 ASP HA 3.4 0.5 - 3JHNHA 81 GLN H 81 GLN HA 6.2 0.5 - 3JHNHA 84 GLU H 84 GLU HA 5.2 0.5 - 3JHNHA 85 TYR H 85 TYR HA 3.8 0.5 - 3JHNHA 86 PHE H 86 PHE HA 7.1 0.5 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr447.str.corr b/train_model/shifts/bmr447.str.corr deleted file mode 100644 index 51d33d9..0000000 --- a/train_model/shifts/bmr447.str.corr +++ /dev/null @@ -1,1376 +0,0 @@ -data_447 - -#Corrected using PDB structure: 1QOGA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 80 V HA 4.70 2.62 -# 94 E HA 3.08 4.03 -# 95 E HA 3.75 4.48 -# -#After reference correction, the following residues still -#have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 80 V CA 53.54 60.10 -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -# 1 A N 39.52 122.43 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.04 1.54 1.62 N/A -1.28 -0.04 -# -#bmr447.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr447.str file): -#HA CA CB CO N HN -#N/A +1.58 +1.58 N/A -1.28 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 +/-0.20 +/-0.20 N/A +/-0.36 +/-0.08 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.730 0.959 0.997 N/A 0.431 0.766 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.153 0.892 0.901 N/A 1.581 0.332 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Multinuclear Magnetic Resonance Studies of the 2Fe-2S, Ferredoxin from Anabaena -Species Strain PCC 7120. 1. Sequence-Specific Hydrogen-1 Resonance Assignments -and Secondary Structure in Solution of the Oxidized Form -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Oh Byung-Ha . . - 2 Markley John L. . - - stop_ - - _BMRB_accession_number 447 - _BMRB_flat_file_name bmr447.str - _Entry_type revision - _Submission_date 1995-07-31 - _Accession_date 1996-04-13 - _Entry_origination BMRB - _NMR_STAR_version 2.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 452 - '13C chemical shifts' 358 - '15N chemical shifts' 97 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' - 1996-04-13 revision BMRB 'Link to the Protein Data Bank added' - 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' - 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full -; - Oh, Byung-Ha, Markley, John L., - "Multinuclear Magnetic Resonance Studies of the 2Fe-2S, Ferredoxin from - Anabaena Species Strain PCC 7120. 1. Sequence-Specific Hydrogen-1 - Resonance Assignments and Secondary Structure in Solution of the Oxidized - Form," - Biochemistry 29, 3993-4004 (1990). -; - _Citation_title -; -Multinuclear Magnetic Resonance Studies of the 2Fe-2S, Ferredoxin from Anabaena -Species Strain PCC 7120. 1. Sequence-Specific Hydrogen-1 Resonance Assignments -and Secondary Structure in Solution of the Oxidized Form -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Oh Byung-Ha . . - 2 Markley John L. . - - stop_ - - _Journal_abbreviation Biochemistry - _Journal_volume 29 - _Page_first 3993 - _Page_last 4004 - _Year 1990 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_2Fe-2S_ferredoxin - _Saveframe_category molecular_system - - _Mol_system_name '2Fe-2S ferredoxin' - _Abbreviation_common ? - - loop_ - _Mol_system_component_name - _Mol_label - - '2Fe-2S ferredoxin' $2Fe-2S_ferredoxin - - stop_ - - _System_physical_state ? - _System_oligomer_state ? - _System_paramagnetic ? - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1CZP "A Chain A, Anabaena Pcc7119 [2fe-2s] Ferredoxin In The Reduced And Oxixized State At 1.17 A" . - PDB 1QT9 "A Chain A, Oxidized [2fe-2s] Ferredoxin From Anabaena Pcc7119" . - PDB 1FXA "A Chain A, [2Fe-2S] Ferredoxin" . - PDB 1QOG "A Chain A, Ferredoxin Mutation S47a" . - PDB 1QOF "A Chain A, Ferredoxin Mutation Q70k" . - PDB 1QOB "A Chain A, Ferredoxin Mutation D62k" . - PDB 1QOA "A Chain A, Ferredoxin Mutation C49s" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_2Fe-2S_ferredoxin - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common '2Fe-2S ferredoxin' - _Abbreviation_common ? - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 98 - _Mol_residue_sequence -; -ATFKVTLINEAEGTKHEIEV -PDDEYILDAAEEQGYDLPFS -CRAGACSTCAGKLVSGTVDQ -SDQSFLDDDQIEAGYVLTCV -AYPTSDVVIQTHKEEDLY -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 ALA 2 THR 3 PHE 4 LYS 5 VAL - 6 THR 7 LEU 8 ILE 9 ASN 10 GLU - 11 ALA 12 GLU 13 GLY 14 THR 15 LYS - 16 HIS 17 GLU 18 ILE 19 GLU 20 VAL - 21 PRO 22 ASP 23 ASP 24 GLU 25 TYR - 26 ILE 27 LEU 28 ASP 29 ALA 30 ALA - 31 GLU 32 GLU 33 GLN 34 GLY 35 TYR - 36 ASP 37 LEU 38 PRO 39 PHE 40 SER - 41 CYS 42 ARG 43 ALA 44 GLY 45 ALA - 46 CYS 47 SER 48 THR 49 CYS 50 ALA - 51 GLY 52 LYS 53 LEU 54 VAL 55 SER - 56 GLY 57 THR 58 VAL 59 ASP 60 GLN - 61 SER 62 ASP 63 GLN 64 SER 65 PHE - 66 LEU 67 ASP 68 ASP 69 ASP 70 GLN - 71 ILE 72 GLU 73 ALA 74 GLY 75 TYR - 76 VAL 77 LEU 78 THR 79 CYS 80 VAL - 81 ALA 82 TYR 83 PRO 84 THR 85 SER - 86 ASP 87 VAL 88 VAL 89 ILE 90 GLN - 91 THR 92 HIS 93 LYS 94 GLU 95 GLU - 96 ASP 97 LEU 98 TYR - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1CZP "A Chain A, Anabaena Pcc7119 [2fe-2s]Ferredoxin In The Reduced And Oxixized State At 1.17 A" 100.00 98 100 100 1e-51 - PDB 1EWY "C Chain C, Anabaena Pcc7119Ferredoxin:ferredoxin-Nadp+-Reductase Complex" 100.00 98 100 100 1e-51 - PDB 1FXA "A Chain A, [2Fe-2S] Ferredoxin" 100.00 98 100 100 1e-51 - PDB 1QT9 "A Chain A, Oxidized [2fe-2s] Ferredoxin FromAnabaena Pcc7119" 100.00 98 100 100 1e-51 - PDB 1J7A "A Chain A, Structure Of The AnabaenaFerredoxin D68k Mutant" 100.00 98 99 99 8e-51 - PDB 1J7B "A Chain A, Structure Of The AnabaenaFerredoxin Mutant E94k" 100.00 98 99 100 4e-51 - PDB 1J7C "A Chain A, Structure Of The AnabaenaFerredoxin Mutant E95k" 100.00 98 99 100 4e-51 - PDB 1QOA "A Chain A, Ferredoxin Mutation C49s" 100.00 98 99 99 2e-50 - PDB 1QOB "A Chain A, Ferredoxin Mutation D62k" 100.00 98 99 99 8e-51 - PDB 1QOF "A Chain A, Ferredoxin Mutation Q70k" 100.00 98 99 100 4e-51 - PDB 1QOG "A Chain A, Ferredoxin Mutation S47a" 100.00 98 99 100 3e-51 - DBJ BAB75847.1 "ferredoxin I [Nostoc sp. PCC 7120]" 98.99 99 100 100 1e-51 - GenBank AAA22021.1 "ferredoxin I" 98.99 99 100 100 1e-51 - PIR FENM "ferredoxin [2Fe-2S] - Nostoc muscorum" 100.00 98 99 100 3e-51 - PIR AE2324 "ferredoxin I [imported] - Nostoc sp.(strain PCC 7120)" 98.99 99 100 100 1e-51 - PIR S25233 "ferredoxin [2Fe-2S] I [validated] - Anabaenasp. (strain PCC 7120)" 98.99 99 100 100 1e-51 - PRF 1001142A "ferredoxin II" 100.00 98 98 99 10e-51 - REF NP_488188.1 "ferredoxin I [Nostoc sp. PCC 7120]" 98.99 99 100 100 1e-51 - SWISS-PROT P00253 "FER_NOSMU Ferredoxin" 100.00 98 99 100 3e-51 - SWISS-PROT P06543 "FER1_ANASP Ferredoxin I" 98.99 99 100 100 1e-51 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Genus - _Species - _Strain - - $2Fe-2S_ferredoxin . ? Anabaena variabilis 7120 - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - - $2Fe-2S_ferredoxin 'not available' - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - ? ? ? ? - - stop_ - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_condition_set_one - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 7.5 . na - temperature 298 . K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chem_shift_reference_par_set_one - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Chem_shift_value - - TSP H 0 - TMS C 0 - 'liquid ammonia' N 0 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_assignment_data_set_one - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_one - - stop_ - - _Sample_conditions_label $sample_condition_set_one - _Chem_shift_reference_set_label $chem_shift_reference_par_set_one - _Mol_system_component_name '2Fe-2S ferredoxin' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 ALA CA C 51.58 . 1 - 2 1 ALA HA H 3.92 . 1 - 3 1 ALA C C 171.30 . 1 - 4 1 ALA CB C 19.68 . 1 - 5 1 ALA HB H 1.13 . 1 - 6 1 ALA N N 39.52 . 1 - 7 2 THR H H 8.06 . 1 - 8 2 THR CA C 60.78 . 1 - 9 2 THR HA H 4.49 . 1 - 10 2 THR C C 170.80 . 1 - 11 2 THR CB C 70.68 . 1 - 12 2 THR CG2 C 23.88 . 1 - 13 2 THR HB H 3.74 . 1 - 14 2 THR HG2 H 0.99 . 1 - 15 2 THR N N 113.22 . 1 - 16 3 PHE H H 8.58 . 1 - 17 3 PHE CA C 56.88 . 1 - 18 3 PHE HA H 4.98 . 1 - 19 3 PHE CB C 42.78 . 1 - 20 3 PHE CG C 137.88 . 1 - 21 3 PHE HB2 H 3.30 . 2 - 22 3 PHE HB3 H 2.34 . 2 - 23 3 PHE CD1 C 131.58 . 1 - 24 3 PHE CD2 C 131.58 . 1 - 25 3 PHE CE1 C 130.78 . 1 - 26 3 PHE HD1 H 7.13 . 1 - 27 3 PHE CE2 C 130.78 . 1 - 28 3 PHE HD2 H 7.13 . 1 - 29 3 PHE CZ C 129.58 . 1 - 30 3 PHE HE1 H 7.21 . 1 - 31 3 PHE HE2 H 7.21 . 1 - 32 3 PHE HZ H 7.11 . 1 - 33 3 PHE N N 123.42 . 1 - 34 4 LYS H H 9.17 . 1 - 35 4 LYS CA C 55.88 . 1 - 36 4 LYS HA H 4.70 . 1 - 37 4 LYS C C 174.70 . 1 - 38 4 LYS CB C 32.78 . 1 - 39 4 LYS CG C 24.68 . 1 - 40 4 LYS HB2 H 1.28 . 2 - 41 4 LYS HB3 H 1.73 . 2 - 42 4 LYS CD C 28.88 . 1 - 43 4 LYS HG2 H 1.41 . 2 - 44 4 LYS HG3 H 1.48 . 2 - 45 4 LYS CE C 41.68 . 1 - 46 4 LYS HD2 H 1.69 . 2 - 47 4 LYS HD3 H 1.76 . 2 - 48 4 LYS NZ N 33.10 . 1 - 49 4 LYS HE2 H 2.92 . 2 - 50 4 LYS HE3 H 3.08 . 2 - 51 4 LYS N N 122.82 . 1 - 52 5 VAL H H 9.33 . 1 - 53 5 VAL CA C 60.68 . 1 - 54 5 VAL HA H 5.09 . 1 - 55 5 VAL CB C 33.88 . 1 - 56 5 VAL CG1 C 20.78 . 2 - 57 5 VAL CG2 C 21.58 . 2 - 58 5 VAL HB H 2.03 . 1 - 59 5 VAL HG1 H 0.78 . 2 - 60 5 VAL HG2 H 0.96 . 2 - 61 5 VAL N N 127.82 . 1 - 62 6 THR H H 9.27 . 1 - 63 6 THR CA C 61.98 . 1 - 64 6 THR HA H 5.01 . 1 - 65 6 THR C C 171.50 . 1 - 66 6 THR CB C 69.18 . 1 - 67 6 THR CG2 C 21.18 . 1 - 68 6 THR HB H 4.21 . 1 - 69 6 THR HG2 H 1.12 . 1 - 70 6 THR N N 125.42 . 1 - 71 7 LEU H H 9.35 . 1 - 72 7 LEU CA C 53.08 . 1 - 73 7 LEU HA H 4.96 . 1 - 74 7 LEU CB C 42.58 . 1 - 75 7 LEU CG C 26.18 . 1 - 76 7 LEU HB2 H 1.48 . 2 - 77 7 LEU HB3 H 1.91 . 2 - 78 7 LEU CD1 C 22.98 . 2 - 79 7 LEU CD2 C 26.08 . 2 - 80 7 LEU HG H 1.65 . 1 - 81 7 LEU HD1 H 0.62 . 2 - 82 7 LEU HD2 H 0.73 . 2 - 83 7 LEU N N 127.12 . 1 - 84 8 ILE H H 9.37 . 1 - 85 8 ILE CA C 60.28 . 1 - 86 8 ILE HA H 4.70 . 1 - 87 8 ILE CB C 41.08 . 1 - 88 8 ILE CG1 C 27.58 . 1 - 89 8 ILE CG2 C 16.68 . 1 - 90 8 ILE HB H 1.74 . 1 - 91 8 ILE CD C 13.58 . 1 - 92 8 ILE HG12 H 0.91 . 2 - 93 8 ILE HG13 H 1.46 . 2 - 94 8 ILE HG2 H 0.91 . 1 - 95 8 ILE HD1 H 0.77 . 1 - 96 8 ILE N N 126.42 . 1 - 97 9 ASN H H 7.84 . 1 - 98 9 ASN CA C 51.08 . 1 - 99 9 ASN HA H 5.08 . 1 - 100 9 ASN C C 174.90 . 1 - 101 9 ASN CB C 37.88 . 1 - 102 9 ASN CG C 176.58 . 1 - 103 9 ASN HB2 H 2.48 . 2 - 104 9 ASN HB3 H 3.22 . 2 - 105 9 ASN ND2 N 111.80 . 1 - 106 9 ASN HD21 H 6.42 . 2 - 107 9 ASN HD22 H 6.80 . 2 - 108 9 ASN N N 125.42 . 1 - 109 10 GLU H H 9.45 . 1 - 110 10 GLU CA C 59.28 . 1 - 111 10 GLU HA H 4.00 . 1 - 112 10 GLU CB C 30.78 . 1 - 113 10 GLU CG C 37.18 . 1 - 114 10 GLU HB2 H 1.99 . 2 - 115 10 GLU HB3 H 2.11 . 2 - 116 10 GLU CD C 183.58 . 1 - 117 10 GLU HG2 H 2.20 . 2 - 118 10 GLU HG3 H 2.31 . 2 - 119 10 GLU N N 125.02 . 1 - 120 11 ALA H H 8.35 . 1 - 121 11 ALA CA C 54.88 . 1 - 122 11 ALA HA H 4.13 . 1 - 123 11 ALA C C 178.20 . 1 - 124 11 ALA CB C 18.28 . 1 - 125 11 ALA HB H 1.50 . 1 - 126 11 ALA N N 121.52 . 1 - 127 12 GLU H H 7.23 . 1 - 128 12 GLU CA C 55.78 . 1 - 129 12 GLU HA H 4.29 . 1 - 130 12 GLU C C 175.50 . 1 - 131 12 GLU CB C 31.18 . 1 - 132 12 GLU CG C 36.78 . 1 - 133 12 GLU HB2 H 1.51 . 2 - 134 12 GLU HB3 H 2.18 . 2 - 135 12 GLU HG2 H 2.23 . 1 - 136 12 GLU HG3 H 2.23 . 1 - 137 12 GLU N N 113.72 . 1 - 138 13 GLY H H 8.09 . 1 - 139 13 GLY CA C 46.38 . 1 - 140 13 GLY HA2 H 3.89 . 2 - 141 13 GLY C C 173.60 . 1 - 142 13 GLY HA3 H 4.01 . 2 - 143 13 GLY N N 109.12 . 1 - 144 14 THR H H 7.58 . 1 - 145 14 THR CA C 59.48 . 1 - 146 14 THR HA H 4.50 . 1 - 147 14 THR CB C 71.78 . 1 - 148 14 THR CG2 C 21.48 . 1 - 149 14 THR HB H 3.83 . 1 - 150 14 THR HG2 H 1.13 . 1 - 151 14 THR N N 107.62 . 1 - 152 15 LYS H H 8.20 . 1 - 153 15 LYS CA C 55.58 . 1 - 154 15 LYS HA H 4.91 . 1 - 155 15 LYS CB C 34.68 . 1 - 156 15 LYS CG C 24.88 . 1 - 157 15 LYS HB2 H 1.57 . 1 - 158 15 LYS HB3 H 1.57 . 1 - 159 15 LYS CD C 29.28 . 1 - 160 15 LYS HG2 H 1.10 . 2 - 161 15 LYS HG3 H 1.17 . 2 - 162 15 LYS CE C 41.48 . 1 - 163 15 LYS HD2 H 1.58 . 1 - 164 15 LYS HD3 H 1.58 . 1 - 165 15 LYS NZ N 33.70 . 1 - 166 15 LYS HE2 H 2.84 . 1 - 167 15 LYS HE3 H 2.84 . 1 - 168 15 LYS N N 122.42 . 1 - 169 16 HIS H H 8.75 . 1 - 170 16 HIS CA C 54.08 . 1 - 171 16 HIS HA H 5.12 . 1 - 172 16 HIS CB C 33.48 . 1 - 173 16 HIS CG C 134.18 . 1 - 174 16 HIS HB2 H 2.55 . 2 - 175 16 HIS HB3 H 2.57 . 2 - 176 16 HIS ND1 N 213.80 . 1 - 177 16 HIS CD2 C 120.78 . 1 - 178 16 HIS CE1 C 137.68 . 1 - 179 16 HIS NE2 N 183.80 . 1 - 180 16 HIS HD2 H 6.89 . 1 - 181 16 HIS HE1 H 7.99 . 1 - 182 16 HIS N N 124.02 . 1 - 183 17 GLU H H 8.91 . 1 - 184 17 GLU CA C 55.38 . 1 - 185 17 GLU HA H 5.21 . 1 - 186 17 GLU CB C 31.88 . 1 - 187 17 GLU CG C 36.78 . 1 - 188 17 GLU HB2 H 1.94 . 1 - 189 17 GLU HB3 H 1.94 . 1 - 190 17 GLU HG2 H 2.16 . 1 - 191 17 GLU HG3 H 2.16 . 1 - 192 17 GLU N N 124.02 . 1 - 193 18 ILE H H 9.25 . 1 - 194 18 ILE CA C 59.38 . 1 - 195 18 ILE HA H 4.88 . 1 - 196 18 ILE CB C 42.28 . 1 - 197 18 ILE CG1 C 25.68 . 1 - 198 18 ILE CG2 C 19.08 . 1 - 199 18 ILE HB H 1.95 . 1 - 200 18 ILE CD C 14.28 . 1 - 201 18 ILE HG12 H 1.11 . 2 - 202 18 ILE HG13 H 1.40 . 2 - 203 18 ILE HG2 H 1.98 . 1 - 204 18 ILE HD1 H 0.67 . 1 - 205 18 ILE N N 119.82 . 1 - 206 19 GLU H H 8.68 . 1 - 207 19 GLU CA C 55.28 . 1 - 208 19 GLU HA H 5.04 . 1 - 209 19 GLU CB C 31.18 . 1 - 210 19 GLU CG C 36.78 . 1 - 211 19 GLU HB2 H 1.82 . 2 - 212 19 GLU HB3 H 1.90 . 2 - 213 19 GLU HG2 H 2.02 . 2 - 214 19 GLU HG3 H 2.23 . 2 - 215 19 GLU N N 122.32 . 1 - 216 20 VAL H H 9.60 . 1 - 217 20 VAL CA C 59.38 . 1 - 218 20 VAL HA H 4.71 . 1 - 219 20 VAL C C 171.70 . 1 - 220 20 VAL CB C 35.58 . 1 - 221 20 VAL CG1 C 21.88 . 2 - 222 20 VAL CG2 C 23.28 . 2 - 223 20 VAL HB H 2.12 . 1 - 224 20 VAL HG1 H 0.92 . 2 - 225 20 VAL HG2 H 1.19 . 2 - 226 20 VAL N N 126.12 . 1 - 227 21 PRO CA C 62.78 . 1 - 228 21 PRO HA H 4.79 . 1 - 229 21 PRO C C 174.30 . 1 - 230 21 PRO CB C 33.48 . 1 - 231 21 PRO CG C 28.08 . 1 - 232 21 PRO HB2 H 2.91 . 1 - 233 21 PRO HB3 H 2.91 . 1 - 234 21 PRO CD C 51.88 . 1 - 235 21 PRO HG2 H 1.95 . 2 - 236 21 PRO HG3 H 2.20 . 2 - 237 21 PRO HD2 H 3.77 . 2 - 238 21 PRO HD3 H 3.97 . 2 - 239 21 PRO N N 138.02 . 1 - 240 22 ASP H H 8.67 . 1 - 241 22 ASP CA C 58.68 . 1 - 242 22 ASP HA H 4.40 . 1 - 243 22 ASP CB C 39.48 . 1 - 244 22 ASP HB2 H 2.66 . 2 - 245 22 ASP HB3 H 3.31 . 2 - 246 22 ASP N N 116.42 . 1 - 247 23 ASP H H 7.96 . 1 - 248 23 ASP CA C 52.08 . 1 - 249 23 ASP HA H 4.25 . 1 - 250 23 ASP CB C 39.48 . 1 - 251 23 ASP HB2 H 2.90 . 2 - 252 23 ASP HB3 H 2.31 . 2 - 253 23 ASP N N 116.92 . 1 - 254 24 GLU H H 8.04 . 1 - 255 24 GLU CA C 54.58 . 1 - 256 24 GLU HA H 4.67 . 1 - 257 24 GLU CB C 32.98 . 1 - 258 24 GLU CG C 35.28 . 1 - 259 24 GLU HB2 H 1.81 . 2 - 260 24 GLU HB3 H 2.17 . 2 - 261 24 GLU CD C 182.58 . 1 - 262 24 GLU HG2 H 2.51 . 1 - 263 24 GLU HG3 H 2.51 . 1 - 264 24 GLU N N 121.52 . 1 - 265 25 TYR H H 8.42 . 1 - 266 25 TYR CA C 54.58 . 1 - 267 25 TYR HA H 4.70 . 1 - 268 25 TYR C C 177.70 . 1 - 269 25 TYR CB C 38.58 . 1 - 270 25 TYR CG C 129.58 . 1 - 271 25 TYR HB2 H 2.78 . 1 - 272 25 TYR HB3 H 2.78 . 1 - 273 25 TYR CD1 C 131.98 . 1 - 274 25 TYR CD2 C 131.98 . 1 - 275 25 TYR CE1 C 117.58 . 1 - 276 25 TYR HD1 H 6.39 . 1 - 277 25 TYR CE2 C 117.58 . 1 - 278 25 TYR HD2 H 6.39 . 1 - 279 25 TYR CZ C 156.38 . 1 - 280 25 TYR N N 120.02 . 1 - 281 26 ILE H H 8.95 . 1 - 282 26 ILE CA C 66.88 . 1 - 283 26 ILE HA H 3.61 . 1 - 284 26 ILE C C 175.30 . 1 - 285 26 ILE CB C 38.88 . 1 - 286 26 ILE CG1 C 30.88 . 1 - 287 26 ILE CG2 C 16.18 . 1 - 288 26 ILE HB H 1.86 . 1 - 289 26 ILE CD C 13.58 . 1 - 290 26 ILE HG12 H 1.04 . 2 - 291 26 ILE HG13 H 2.28 . 2 - 292 26 ILE HG2 H 0.78 . 1 - 293 26 ILE HD1 H 0.76 . 1 - 294 26 ILE N N 119.32 . 1 - 295 27 LEU H H 7.33 . 1 - 296 27 LEU CA C 59.48 . 1 - 297 27 LEU HA H 3.94 . 1 - 298 27 LEU CB C 42.78 . 1 - 299 27 LEU N N 115.42 . 1 - 300 28 ASP H H 6.75 . 1 - 301 28 ASP CA C 57.48 . 1 - 302 28 ASP HA H 4.23 . 1 - 303 28 ASP CB C 40.38 . 1 - 304 28 ASP HB2 H 2.87 . 1 - 305 28 ASP HB3 H 2.87 . 1 - 306 28 ASP N N 116.62 . 1 - 307 29 ALA H H 8.12 . 1 - 308 29 ALA CA C 54.98 . 1 - 309 29 ALA HA H 4.33 . 1 - 310 29 ALA C C 178.20 . 1 - 311 29 ALA CB C 20.68 . 1 - 312 29 ALA HB H 1.62 . 1 - 313 29 ALA N N 122.12 . 1 - 314 30 ALA H H 8.61 . 1 - 315 30 ALA CA C 55.98 . 1 - 316 30 ALA HA H 3.99 . 1 - 317 30 ALA CB C 18.08 . 1 - 318 30 ALA HB H 1.57 . 1 - 319 30 ALA N N 120.62 . 1 - 320 31 GLU H H 8.48 . 1 - 321 31 GLU CA C 59.38 . 1 - 322 31 GLU HA H 4.20 . 1 - 323 31 GLU CB C 30.28 . 1 - 324 31 GLU CG C 36.68 . 1 - 325 31 GLU HB2 H 2.10 . 2 - 326 31 GLU HB3 H 2.38 . 2 - 327 31 GLU HG2 H 2.57 . 1 - 328 31 GLU HG3 H 2.57 . 1 - 329 31 GLU N N 118.72 . 1 - 330 32 GLU H H 8.35 . 1 - 331 32 GLU CA C 59.18 . 1 - 332 32 GLU HA H 4.12 . 1 - 333 32 GLU C C 176.90 . 1 - 334 32 GLU CB C 29.48 . 1 - 335 32 GLU CG C 36.48 . 1 - 336 32 GLU HB2 H 2.30 . 2 - 337 32 GLU HB3 H 2.38 . 2 - 338 32 GLU HG2 H 2.43 . 2 - 339 32 GLU HG3 H 2.52 . 2 - 340 32 GLU N N 121.12 . 1 - 341 33 GLN H H 7.62 . 1 - 342 33 GLN CA C 55.98 . 1 - 343 33 GLN HA H 4.35 . 1 - 344 33 GLN C C 173.40 . 1 - 345 33 GLN CB C 29.38 . 1 - 346 33 GLN CG C 33.78 . 1 - 347 33 GLN HB2 H 2.05 . 2 - 348 33 GLN HB3 H 2.73 . 2 - 349 33 GLN CD C 180.48 . 1 - 350 33 GLN HG2 H 2.58 . 2 - 351 33 GLN HG3 H 2.69 . 2 - 352 33 GLN NE2 N 114.80 . 1 - 353 33 GLN HE21 H 7.48 . 2 - 354 33 GLN HE22 H 7.73 . 2 - 355 33 GLN N N 115.62 . 1 - 356 34 GLY H H 7.73 . 1 - 357 34 GLY CA C 45.38 . 1 - 358 34 GLY HA2 H 3.68 . 2 - 359 34 GLY C C 172.40 . 1 - 360 34 GLY HA3 H 3.96 . 2 - 361 34 GLY N N 106.12 . 1 - 362 35 TYR H H 8.27 . 1 - 363 35 TYR CA C 57.58 . 1 - 364 35 TYR HA H 4.50 . 1 - 365 35 TYR CB C 38.48 . 1 - 366 35 TYR CG C 130.88 . 1 - 367 35 TYR HB2 H 2.49 . 2 - 368 35 TYR HB3 H 2.81 . 2 - 369 35 TYR CD1 C 132.28 . 1 - 370 35 TYR CD2 C 132.28 . 1 - 371 35 TYR CE1 C 117.68 . 1 - 372 35 TYR HD1 H 6.80 . 1 - 373 35 TYR CE2 C 117.68 . 1 - 374 35 TYR HD2 H 6.80 . 1 - 375 35 TYR CZ C 156.38 . 1 - 376 35 TYR HE1 H 6.34 . 1 - 377 35 TYR HE2 H 6.34 . 1 - 378 35 TYR N N 121.82 . 1 - 379 36 ASP H H 8.34 . 1 - 380 36 ASP CA C 53.98 . 1 - 381 36 ASP HA H 4.84 . 1 - 382 36 ASP CB C 41.58 . 1 - 383 36 ASP CG C 180.48 . 1 - 384 36 ASP HB2 H 2.58 . 2 - 385 36 ASP HB3 H 2.73 . 2 - 386 36 ASP N N 121.72 . 1 - 387 37 LEU H H 8.22 . 1 - 388 37 LEU CA C 51.98 . 1 - 389 37 LEU HA H 4.73 . 1 - 390 37 LEU C C 173.20 . 1 - 391 37 LEU CB C 43.18 . 1 - 392 37 LEU CG C 27.58 . 1 - 393 37 LEU HB2 H 1.53 . 2 - 394 37 LEU HB3 H 2.01 . 2 - 395 37 LEU CD1 C 23.58 . 2 - 396 37 LEU CD2 C 25.48 . 2 - 397 37 LEU HG H 1.67 . 1 - 398 37 LEU HD1 H 0.86 . 2 - 399 37 LEU HD2 H 1.07 . 2 - 400 37 LEU N N 125.72 . 1 - 401 38 PRO CA C 62.78 . 1 - 402 38 PRO HA H 4.40 . 1 - 403 38 PRO C C 175.00 . 1 - 404 38 PRO CB C 32.28 . 1 - 405 38 PRO CG C 27.88 . 1 - 406 38 PRO CD C 49.58 . 1 - 407 38 PRO HD2 H 3.15 . 2 - 408 38 PRO HD3 H 3.20 . 2 - 409 38 PRO N N 133.02 . 1 - 410 39 PHE CG C 137.88 . 1 - 411 39 PHE CD1 C 133.78 . 1 - 412 39 PHE CD2 C 133.78 . 1 - 413 39 PHE CE1 C 131.98 . 1 - 414 39 PHE CE2 C 131.98 . 1 - 415 39 PHE CZ C 131.48 . 1 - 416 39 PHE HE1 H 7.23 . 1 - 417 39 PHE HE2 H 7.23 . 1 - 418 39 PHE HZ H 7.34 . 1 - 419 42 ARG NE N 84.90 . 1 - 420 42 ARG CZ C 158.68 . 1 - 421 42 ARG HE H 7.13 . 1 - 422 42 ARG NH1 N 71.40 . 2 - 423 42 ARG NH2 N 73.20 . 2 - 424 50 ALA CA C 53.58 . 1 - 425 50 ALA C C 176.90 . 1 - 426 50 ALA CB C 19.28 . 1 - 427 50 ALA HB H 1.20 . 1 - 428 51 GLY H H 9.82 . 1 - 429 51 GLY CA C 43.88 . 1 - 430 51 GLY HA2 H 3.41 . 2 - 431 51 GLY C C 169.60 . 1 - 432 51 GLY HA3 H 4.93 . 2 - 433 51 GLY N N 111.82 . 1 - 434 52 LYS H H 9.54 . 1 - 435 52 LYS CA C 55.18 . 1 - 436 52 LYS HA H 4.81 . 1 - 437 52 LYS C C 173.60 . 1 - 438 52 LYS CB C 37.68 . 1 - 439 52 LYS CG C 25.48 . 1 - 440 52 LYS HB2 H 1.24 . 2 - 441 52 LYS HB3 H 1.86 . 2 - 442 52 LYS CD C 29.48 . 1 - 443 52 LYS HG2 H 0.29 . 2 - 444 52 LYS HG3 H 1.07 . 2 - 445 52 LYS CE C 42.08 . 1 - 446 52 LYS HD2 H 1.43 . 1 - 447 52 LYS HD3 H 1.43 . 1 - 448 52 LYS NZ N 35.00 . 1 - 449 52 LYS HE2 H 1.31 . 2 - 450 52 LYS HE3 H 2.73 . 2 - 451 52 LYS N N 121.82 . 1 - 452 53 LEU H H 9.50 . 1 - 453 53 LEU CA C 56.58 . 1 - 454 53 LEU HA H 4.14 . 1 - 455 53 LEU C C 175.30 . 1 - 456 53 LEU CB C 42.78 . 1 - 457 53 LEU CG C 26.98 . 1 - 458 53 LEU HB2 H 1.29 . 2 - 459 53 LEU HB3 H 1.67 . 2 - 460 53 LEU CD1 C 23.18 . 2 - 461 53 LEU CD2 C 24.28 . 2 - 462 53 LEU HG H 1.50 . 1 - 463 53 LEU HD1 H 0.67 . 2 - 464 53 LEU HD2 H 0.81 . 2 - 465 53 LEU N N 129.02 . 1 - 466 54 VAL H H 9.09 . 1 - 467 54 VAL CA C 63.78 . 1 - 468 54 VAL HA H 3.97 . 1 - 469 54 VAL C C 174.70 . 1 - 470 54 VAL CB C 32.98 . 1 - 471 54 VAL CG1 C 20.38 . 2 - 472 54 VAL CG2 C 21.58 . 2 - 473 54 VAL HB H 1.79 . 1 - 474 54 VAL HG1 H 0.93 . 1 - 475 54 VAL HG2 H 0.93 . 1 - 476 54 VAL N N 125.12 . 1 - 477 55 SER H H 7.84 . 1 - 478 55 SER CA C 57.88 . 1 - 479 55 SER HA H 4.62 . 1 - 480 55 SER CB C 64.78 . 1 - 481 55 SER HB2 H 3.78 . 2 - 482 55 SER HB3 H 3.88 . 2 - 483 55 SER N N 111.42 . 1 - 484 56 GLY H H 8.44 . 1 - 485 56 GLY CA C 43.88 . 1 - 486 56 GLY HA2 H 3.79 . 2 - 487 56 GLY C C 170.70 . 1 - 488 56 GLY HA3 H 4.83 . 2 - 489 56 GLY N N 109.22 . 1 - 490 57 THR H H 7.94 . 1 - 491 57 THR CA C 59.48 . 1 - 492 57 THR HA H 4.73 . 1 - 493 57 THR C C 171.70 . 1 - 494 57 THR CB C 72.28 . 1 - 495 57 THR CG2 C 21.28 . 1 - 496 57 THR HB H 4.02 . 1 - 497 57 THR HG2 H 1.01 . 1 - 498 57 THR N N 106.12 . 1 - 499 58 VAL H H 8.27 . 1 - 500 58 VAL CA C 58.08 . 1 - 501 58 VAL HA H 5.12 . 1 - 502 58 VAL C C 173.40 . 1 - 503 58 VAL CB C 36.08 . 1 - 504 58 VAL CG1 C 18.58 . 2 - 505 58 VAL CG2 C 22.08 . 2 - 506 58 VAL HB H 2.01 . 1 - 507 58 VAL HG1 H 0.73 . 2 - 508 58 VAL HG2 H 0.76 . 2 - 509 58 VAL N N 108.92 . 1 - 510 59 ASP H H 9.49 . 1 - 511 59 ASP CA C 53.18 . 1 - 512 59 ASP HA H 5.05 . 1 - 513 59 ASP CB C 42.68 . 1 - 514 59 ASP CG C 180.68 . 1 - 515 59 ASP HB2 H 2.49 . 2 - 516 59 ASP HB3 H 3.10 . 2 - 517 59 ASP N N 120.62 . 1 - 518 60 GLN H H 9.26 . 1 - 519 60 GLN CA C 52.68 . 1 - 520 60 GLN HA H 5.74 . 1 - 521 60 GLN CB C 27.98 . 1 - 522 60 GLN CG C 31.68 . 1 - 523 60 GLN HB2 H 1.39 . 1 - 524 60 GLN HB3 H 1.39 . 1 - 525 60 GLN CD C 177.58 . 1 - 526 60 GLN HG2 H 2.29 . 2 - 527 60 GLN HG3 H 2.48 . 2 - 528 60 GLN NE2 N 108.60 . 1 - 529 60 GLN HE21 H 6.86 . 2 - 530 60 GLN HE22 H 7.06 . 2 - 531 60 GLN N N 123.82 . 1 - 532 61 SER H H 8.43 . 1 - 533 61 SER CA C 62.48 . 1 - 534 61 SER HA H 4.27 . 1 - 535 61 SER C C 173.70 . 1 - 536 61 SER CB C 63.28 . 1 - 537 61 SER HB2 H 4.08 . 2 - 538 61 SER HB3 H 4.15 . 2 - 539 61 SER N N 117.52 . 1 - 540 62 ASP H H 8.83 . 1 - 541 62 ASP CA C 55.58 . 1 - 542 62 ASP HA H 4.78 . 1 - 543 62 ASP CB C 41.28 . 1 - 544 62 ASP HB2 H 2.51 . 2 - 545 62 ASP HB3 H 2.58 . 2 - 546 62 ASP N N 119.02 . 1 - 547 63 GLN H H 8.57 . 1 - 548 63 GLN CA C 55.78 . 1 - 549 63 GLN HA H 4.41 . 1 - 550 63 GLN CB C 27.48 . 1 - 551 63 GLN CG C 32.48 . 1 - 552 63 GLN HB2 H 2.08 . 2 - 553 63 GLN HB3 H 2.51 . 2 - 554 63 GLN CD C 179.08 . 1 - 555 63 GLN NE2 N 111.90 . 1 - 556 63 GLN HE21 H 6.94 . 2 - 557 63 GLN HE22 H 7.44 . 2 - 558 63 GLN N N 122.42 . 1 - 559 64 SER CA C 57.78 . 1 - 560 64 SER HA H 4.77 . 1 - 561 64 SER CB C 65.18 . 1 - 562 64 SER HB2 H 3.73 . 2 - 563 64 SER HB3 H 4.01 . 2 - 564 65 PHE CA C 60.98 . 1 - 565 65 PHE HA H 4.44 . 1 - 566 65 PHE CB C 43.88 . 1 - 567 65 PHE CG C 138.78 . 1 - 568 65 PHE CD1 C 131.88 . 1 - 569 65 PHE CD2 C 131.88 . 1 - 570 65 PHE CE1 C 130.78 . 1 - 571 65 PHE HD1 H 7.56 . 1 - 572 65 PHE CE2 C 130.78 . 1 - 573 65 PHE HD2 H 7.56 . 1 - 574 65 PHE CZ C 129.88 . 1 - 575 65 PHE HE1 H 7.45 . 1 - 576 65 PHE HE2 H 7.45 . 1 - 577 65 PHE HZ H 7.35 . 1 - 578 66 LEU H H 10.48 . 1 - 579 66 LEU CA C 54.48 . 1 - 580 66 LEU HA H 4.33 . 1 - 581 66 LEU CB C 42.48 . 1 - 582 66 LEU HB2 H 1.36 . 2 - 583 66 LEU HB3 H 1.72 . 2 - 584 66 LEU N N 121.12 . 1 - 585 67 ASP H H 8.74 . 1 - 586 67 ASP CA C 52.28 . 1 - 587 67 ASP HA H 4.65 . 1 - 588 67 ASP CB C 41.38 . 1 - 589 67 ASP HB2 H 2.62 . 2 - 590 67 ASP HB3 H 3.12 . 2 - 591 67 ASP N N 122.52 . 1 - 592 68 ASP H H 8.40 . 1 - 593 68 ASP CA C 57.98 . 1 - 594 68 ASP HA H 4.33 . 1 - 595 68 ASP CB C 40.38 . 1 - 596 68 ASP CG C 178.78 . 1 - 597 68 ASP HB2 H 2.59 . 2 - 598 68 ASP HB3 H 2.74 . 2 - 599 68 ASP N N 116.72 . 1 - 600 69 ASP H H 8.23 . 1 - 601 69 ASP CA C 57.48 . 1 - 602 69 ASP HA H 4.45 . 1 - 603 69 ASP CB C 40.08 . 1 - 604 69 ASP HB2 H 2.67 . 2 - 605 69 ASP HB3 H 2.86 . 2 - 606 69 ASP N N 120.82 . 1 - 607 70 GLN H H 8.70 . 1 - 608 70 GLN CA C 58.88 . 1 - 609 70 GLN HA H 4.29 . 1 - 610 70 GLN CB C 28.88 . 1 - 611 70 GLN CG C 34.28 . 1 - 612 70 GLN HB2 H 1.74 . 2 - 613 70 GLN HB3 H 2.54 . 2 - 614 70 GLN CD C 178.88 . 1 - 615 70 GLN HG2 H 2.19 . 2 - 616 70 GLN HG3 H 2.76 . 2 - 617 70 GLN NE2 N 111.80 . 1 - 618 70 GLN HE21 H 7.37 . 2 - 619 70 GLN HE22 H 6.47 . 2 - 620 70 GLN N N 122.92 . 1 - 621 71 ILE H H 8.45 . 1 - 622 71 ILE CA C 64.48 . 1 - 623 71 ILE HA H 3.99 . 1 - 624 71 ILE C C 180.10 . 1 - 625 71 ILE CB C 37.58 . 1 - 626 71 ILE CG1 C 29.08 . 1 - 627 71 ILE CG2 C 17.08 . 1 - 628 71 ILE HB H 2.05 . 1 - 629 71 ILE CD C 12.28 . 1 - 630 71 ILE HG12 H 1.06 . 2 - 631 71 ILE HG13 H 1.69 . 2 - 632 71 ILE HG2 H 0.99 . 1 - 633 71 ILE HD1 H 0.80 . 1 - 634 71 ILE N N 120.82 . 1 - 635 72 GLU H H 8.48 . 1 - 636 72 GLU CA C 59.28 . 1 - 637 72 GLU HA H 4.08 . 1 - 638 72 GLU C C 176.20 . 1 - 639 72 GLU CB C 29.18 . 1 - 640 72 GLU CG C 36.28 . 1 - 641 72 GLU HB2 H 2.20 . 2 - 642 72 GLU HB3 H 2.25 . 2 - 643 72 GLU HG2 H 2.36 . 2 - 644 72 GLU HG3 H 2.43 . 2 - 645 72 GLU N N 123.72 . 1 - 646 73 ALA H H 7.74 . 1 - 647 73 ALA CA C 52.78 . 1 - 648 73 ALA HA H 4.31 . 1 - 649 73 ALA C C 175.50 . 1 - 650 73 ALA CB C 19.28 . 1 - 651 73 ALA HB H 1.75 . 1 - 652 73 ALA N N 119.22 . 1 - 653 74 GLY H H 7.79 . 1 - 654 74 GLY CA C 44.88 . 1 - 655 74 GLY HA2 H 3.78 . 2 - 656 74 GLY C C 173.00 . 1 - 657 74 GLY HA3 H 4.33 . 2 - 658 74 GLY N N 103.32 . 1 - 659 75 TYR H H 7.96 . 1 - 660 75 TYR CA C 61.08 . 1 - 661 75 TYR HA H 5.02 . 1 - 662 75 TYR CB C 39.08 . 1 - 663 75 TYR CG C 132.28 . 1 - 664 75 TYR HB2 H 2.67 . 2 - 665 75 TYR HB3 H 2.79 . 2 - 666 75 TYR CD1 C 132.98 . 1 - 667 75 TYR CD2 C 132.98 . 1 - 668 75 TYR CE1 C 118.18 . 1 - 669 75 TYR HD1 H 7.33 . 1 - 670 75 TYR CE2 C 118.18 . 1 - 671 75 TYR HD2 H 7.33 . 1 - 672 75 TYR CZ C 151.78 . 1 - 673 75 TYR HE1 H 6.77 . 1 - 674 75 TYR HE2 H 6.77 . 1 - 675 75 TYR N N 118.82 . 1 - 676 76 VAL H H 8.68 . 1 - 677 76 VAL CA C 58.88 . 1 - 678 76 VAL HA H 4.83 . 1 - 679 76 VAL CB C 36.78 . 1 - 680 76 VAL CG1 C 21.68 . 2 - 681 76 VAL CG2 C 22.18 . 2 - 682 76 VAL HB H 1.57 . 1 - 683 76 VAL HG1 H 0.60 . 2 - 684 76 VAL HG2 H 0.71 . 2 - 685 76 VAL N N 117.82 . 1 - 686 78 THR CA C 61.78 . 1 - 687 78 THR HA H 4.43 . 1 - 688 78 THR CB C 69.88 . 1 - 689 78 THR CG2 C 21.58 . 1 - 690 78 THR HB H 4.17 . 1 - 691 78 THR HG2 H 1.18 . 1 - 692 80 VAL CA C 53.58 . 1 - 693 80 VAL HA H 4.74 . 1 - 694 80 VAL CB C 31.18 . 1 - 695 80 VAL CG1 C 23.38 . 1 - 696 80 VAL CG2 C 23.38 . 1 - 697 81 ALA H H 6.36 . 1 - 698 81 ALA CA C 50.18 . 1 - 699 81 ALA HA H 5.14 . 1 - 700 81 ALA C C 174.40 . 1 - 701 81 ALA CB C 21.88 . 1 - 702 81 ALA HB H 1.07 . 1 - 703 81 ALA N N 121.32 . 1 - 704 82 TYR H H 9.13 . 1 - 705 82 TYR CA C 54.78 . 1 - 706 82 TYR HA H 5.49 . 1 - 707 82 TYR C C 173.90 . 1 - 708 82 TYR CB C 39.68 . 1 - 709 82 TYR CG C 129.98 . 1 - 710 82 TYR HB2 H 2.88 . 2 - 711 82 TYR HB3 H 3.21 . 2 - 712 82 TYR CD1 C 133.68 . 1 - 713 82 TYR CD2 C 133.68 . 1 - 714 82 TYR CE1 C 117.98 . 1 - 715 82 TYR HD1 H 7.13 . 1 - 716 82 TYR CE2 C 117.98 . 1 - 717 82 TYR HD2 H 7.13 . 1 - 718 82 TYR CZ C 157.58 . 1 - 719 82 TYR HE1 H 6.43 . 1 - 720 82 TYR HE2 H 6.43 . 1 - 721 82 TYR N N 123.92 . 1 - 722 83 PRO CA C 63.58 . 1 - 723 83 PRO HA H 4.73 . 1 - 724 83 PRO C C 174.90 . 1 - 725 83 PRO CB C 31.08 . 1 - 726 83 PRO CG C 28.08 . 1 - 727 83 PRO HB2 H 1.99 . 2 - 728 83 PRO HB3 H 2.21 . 2 - 729 83 PRO CD C 50.48 . 1 - 730 83 PRO HD2 H 4.09 . 2 - 731 83 PRO HD3 H 4.41 . 2 - 732 83 PRO N N 136.52 . 1 - 733 84 THR H H 8.46 . 1 - 734 84 THR CA C 60.18 . 1 - 735 84 THR HA H 4.23 . 1 - 736 84 THR C C 170.60 . 1 - 737 84 THR CB C 68.38 . 1 - 738 84 THR CG2 C 23.18 . 1 - 739 84 THR HB H 4.44 . 1 - 740 84 THR HG2 H 1.11 . 1 - 741 84 THR N N 110.42 . 1 - 742 85 SER H H 7.73 . 1 - 743 85 SER CA C 57.68 . 1 - 744 85 SER HA H 3.57 . 1 - 745 85 SER C C 170.20 . 1 - 746 85 SER CB C 65.98 . 1 - 747 85 SER HB2 H 3.74 . 2 - 748 85 SER HB3 H 4.09 . 2 - 749 85 SER N N 117.52 . 1 - 750 86 ASP H H 8.54 . 1 - 751 86 ASP CA C 56.58 . 1 - 752 86 ASP HA H 5.33 . 1 - 753 86 ASP C C 178.20 . 1 - 754 86 ASP CB C 39.98 . 1 - 755 86 ASP HB2 H 2.61 . 2 - 756 86 ASP HB3 H 2.76 . 2 - 757 86 ASP N N 118.02 . 1 - 758 87 VAL H H 9.05 . 1 - 759 87 VAL CA C 60.68 . 1 - 760 87 VAL HA H 4.92 . 1 - 761 87 VAL C C 172.50 . 1 - 762 87 VAL CB C 37.48 . 1 - 763 87 VAL CG1 C 22.98 . 1 - 764 87 VAL CG2 C 22.98 . 1 - 765 87 VAL HB H 1.92 . 1 - 766 87 VAL HG1 H 0.89 . 2 - 767 87 VAL HG2 H 1.01 . 2 - 768 87 VAL N N 125.32 . 1 - 769 88 VAL H H 8.55 . 1 - 770 88 VAL CA C 61.88 . 1 - 771 88 VAL HA H 4.78 . 1 - 772 88 VAL C C 173.30 . 1 - 773 88 VAL CB C 33.28 . 1 - 774 88 VAL CG1 C 20.48 . 2 - 775 88 VAL CG2 C 21.38 . 2 - 776 88 VAL HB H 2.03 . 1 - 777 88 VAL HG1 H 0.87 . 2 - 778 88 VAL HG2 H 0.92 . 2 - 779 88 VAL N N 127.22 . 1 - 780 89 ILE H H 9.46 . 1 - 781 89 ILE CA C 59.28 . 1 - 782 89 ILE HA H 4.91 . 1 - 783 89 ILE CB C 43.28 . 1 - 784 89 ILE CG1 C 28.58 . 1 - 785 89 ILE CG2 C 16.08 . 1 - 786 89 ILE HB H 1.51 . 1 - 787 89 ILE CD C 14.48 . 1 - 788 89 ILE HG12 H 0.82 . 2 - 789 89 ILE HG13 H 1.44 . 2 - 790 89 ILE HG2 H 0.71 . 1 - 791 89 ILE HD1 H 0.49 . 1 - 792 89 ILE N N 127.52 . 1 - 793 90 GLN H H 9.21 . 1 - 794 90 GLN CA C 53.88 . 1 - 795 90 GLN HA H 5.47 . 1 - 796 90 GLN C C 175.20 . 1 - 797 90 GLN CB C 29.08 . 1 - 798 90 GLN CG C 33.38 . 1 - 799 90 GLN HB2 H 2.09 . 2 - 800 90 GLN HB3 H 2.30 . 2 - 801 90 GLN CD C 178.58 . 1 - 802 90 GLN HG2 H 2.18 . 2 - 803 90 GLN HG3 H 2.30 . 2 - 804 90 GLN NE2 N 110.90 . 1 - 805 90 GLN HE21 H 6.52 . 2 - 806 90 GLN HE22 H 7.25 . 2 - 807 90 GLN N N 126.02 . 1 - 808 91 THR H H 9.12 . 1 - 809 91 THR CA C 61.38 . 1 - 810 91 THR HA H 4.56 . 1 - 811 91 THR C C 172.60 . 1 - 812 91 THR CB C 68.88 . 1 - 813 91 THR CG2 C 22.68 . 1 - 814 91 THR HB H 4.67 . 1 - 815 91 THR HG2 H 1.18 . 1 - 816 91 THR N N 115.42 . 1 - 817 92 HIS H H 9.14 . 1 - 818 92 HIS CA C 58.78 . 1 - 819 92 HIS HA H 4.52 . 1 - 820 92 HIS C C 176.70 . 1 - 821 92 HIS CB C 26.18 . 1 - 822 92 HIS CG C 139.58 . 1 - 823 92 HIS HB2 H 3.31 . 2 - 824 92 HIS HB3 H 3.39 . 2 - 825 92 HIS ND1 N 243.10 . 1 - 826 92 HIS CD2 C 117.88 . 1 - 827 92 HIS CE1 C 138.08 . 1 - 828 92 HIS NE2 N 168.60 . 1 - 829 92 HIS HD2 H 7.18 . 1 - 830 92 HIS HE1 H 7.81 . 1 - 831 92 HIS N N 112.52 . 1 - 832 93 LYS H H 7.43 . 1 - 833 93 LYS HA H 4.74 . 1 - 834 93 LYS CB C 32.68 . 1 - 835 93 LYS CG C 24.68 . 1 - 836 93 LYS HB2 H 1.21 . 1 - 837 93 LYS HB3 H 1.21 . 1 - 838 93 LYS CD C 29.08 . 1 - 839 93 LYS HG2 H 2.36 . 1 - 840 93 LYS HG3 H 2.36 . 1 - 841 93 LYS CE C 41.88 . 1 - 842 93 LYS HD2 H 1.73 . 1 - 843 93 LYS HD3 H 1.73 . 1 - 844 93 LYS NZ N 33.50 . 1 - 845 93 LYS HE2 H 3.01 . 1 - 846 93 LYS HE3 H 3.01 . 1 - 847 93 LYS N N 114.02 . 1 - 848 94 GLU H H 8.33 . 1 - 849 94 GLU CA C 60.98 . 1 - 850 94 GLU HA H 3.12 . 1 - 851 94 GLU C C 175.70 . 1 - 852 94 GLU CB C 29.28 . 1 - 853 94 GLU CG C 35.48 . 1 - 854 94 GLU HB2 H 1.94 . 1 - 855 94 GLU HB3 H 1.94 . 1 - 856 94 GLU CD C 180.58 . 1 - 857 94 GLU HG2 H 2.13 . 1 - 858 94 GLU HG3 H 2.13 . 1 - 859 94 GLU N N 121.62 . 1 - 860 95 GLU H H 8.65 . 1 - 861 95 GLU CA C 58.38 . 1 - 862 95 GLU HA H 3.79 . 1 - 863 95 GLU C C 176.00 . 1 - 864 95 GLU CB C 29.08 . 1 - 865 95 GLU HB2 H 2.05 . 2 - 866 95 GLU HB3 H 2.09 . 2 - 867 95 GLU HG2 H 2.28 . 2 - 868 95 GLU HG3 H 2.32 . 2 - 869 95 GLU N N 113.42 . 1 - 870 96 ASP H H 7.87 . 1 - 871 96 ASP CA C 55.28 . 1 - 872 96 ASP HA H 4.39 . 1 - 873 96 ASP C C 175.80 . 1 - 874 96 ASP CB C 41.28 . 1 - 875 96 ASP HB2 H 2.94 . 1 - 876 96 ASP HB3 H 2.94 . 1 - 877 96 ASP N N 119.12 . 1 - 878 97 LEU H H 7.81 . 1 - 879 97 LEU CA C 54.68 . 1 - 880 97 LEU HA H 3.99 . 1 - 881 97 LEU CB C 41.18 . 1 - 882 97 LEU CG C 26.78 . 1 - 883 97 LEU HB2 H 1.33 . 2 - 884 97 LEU HB3 H 1.66 . 2 - 885 97 LEU CD1 C 21.18 . 2 - 886 97 LEU CD2 C 26.18 . 2 - 887 97 LEU HG H 1.14 . 1 - 888 97 LEU HD1 H 0.00 . 2 - 889 97 LEU HD2 H 0.60 . 2 - 890 97 LEU N N 117.82 . 1 - 891 98 TYR H H 7.07 . 1 - 892 98 TYR CA C 58.98 . 1 - 893 98 TYR HA H 4.38 . 1 - 894 98 TYR CB C 39.88 . 1 - 895 98 TYR CG C 132.28 . 1 - 896 98 TYR HB2 H 2.81 . 2 - 897 98 TYR HB3 H 3.17 . 2 - 898 98 TYR CD1 C 118.18 . 1 - 899 98 TYR CD2 C 118.18 . 1 - 900 98 TYR CE1 C 133.18 . 1 - 901 98 TYR HD1 H 7.13 . 1 - 902 98 TYR CE2 C 133.18 . 1 - 903 98 TYR HD2 H 7.13 . 1 - 904 98 TYR CZ C 157.08 . 1 - 905 98 TYR HE1 H 6.79 . 1 - 906 98 TYR HE2 H 6.79 . 1 - 907 98 TYR N N 123.92 . 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr4473.str.corr b/train_model/shifts/bmr4473.str.corr deleted file mode 100644 index c8dd5b7..0000000 --- a/train_model/shifts/bmr4473.str.corr +++ /dev/null @@ -1,923 +0,0 @@ -data_4473 - -#Corrected using PDB structure: 2HWNB -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.01 -0.31 0.30 N/A -0.15 -0.04 -# -#bmr4473.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr4473.str file): -#HA CA CB CO N HN -#N/A -0.01 -0.01 N/A -0.15 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 +/-0.20 +/-0.18 N/A +/-0.39 +/-0.07 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.890 0.983 0.997 N/A 0.842 0.578 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.114 0.652 0.580 N/A 1.237 0.232 -# -#*Note: CA and CB offsets differences were greater than 0.5ppm, -# Please check for possible misassignment or deuterate effects - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -The molecular basis for Protein Kinase A anchoring revealed by solution NMR -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Newlon M. G. . - 2 Roy M. . . - 3 Morikis D. . . - 4 Hausken Z. E. . - 5 Coghlan V. . . - 6 Scott J. D. . - 7 Jennings P. A. . - - stop_ - - _BMRB_accession_number 4473 - _BMRB_flat_file_name bmr4473.str - _Entry_type new - _Submission_date 1998-12-08 - _Accession_date 1999-12-06 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 247 - '13C chemical shifts' 156 - '15N chemical shifts' 41 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -The Molecular Basis for Protein Kinase A Anchoring Revealed by Solution NMR -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code 99173235 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 NEWLON M. G. . - 2 ROY M. . . - 3 MORIKIS D. . . - 4 HAUSKEN Z. E. . - 5 COGHLAN V. . . - 6 SCOTT J. D. . - 7 JENNINGS P. A. . - - stop_ - - _Journal_abbreviation "Nat. Struct. Biol." - _Journal_name_full "Nature Structural Biology" - _Journal_volume 6 - _Page_first 222 - _Page_last 227 - _Year 1999 - - loop_ - _Keyword - - "regulatory subunit" - anchoring - "four-helix bundle" - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_Camp_dependent_protein_kinase_type_ii_regulatory_chain - _Saveframe_category molecular_system - - _Mol_system_name 'Camp dependent protein kinase type ii regulatory chain' - _Abbreviation_common ? - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - 'chain A' $chain_A - 'chain B' $chain_A - - stop_ - - _System_physical_state native - _System_oligomer_state dimer - _System_paramagnetic no - _System_thiol_state 'not present' - - loop_ - _Magnetic_equivalence_ID - _Magnetically_equivalent_system_component - - 1 'chain A' - 1 'chain B' - - stop_ - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1R2A "A Chain A, The Molecular Basis For Protein Kinase A Anchoring Revealed By Solution Nmr" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_chain_A - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common 'Camp dependent protein kinase type ii regulatory chain' - _Name_variant . - _Abbreviation_common . - _Mol_thiol_state 'not present' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 46 - _Mol_residue_sequence -; -HMGHIQIPPGLTELLQGYTV -EVLRQQPPDLVDFAVEYFTR -LREARR -; - - loop_ - _Residue_seq_code - _Residue_author_seq_code - _Residue_label - - 1 -1 HIS 2 0 MET 3 1 GLY 4 2 HIS 5 3 ILE - 6 4 GLN 7 5 ILE 8 6 PRO 9 7 PRO 10 8 GLY - 11 9 LEU 12 10 THR 13 11 GLU 14 12 LEU 15 13 LEU - 16 14 GLN 17 15 GLY 18 16 TYR 19 17 THR 20 18 VAL - 21 19 GLU 22 20 VAL 23 21 LEU 24 22 ARG 25 23 GLN - 26 24 GLN 27 25 PRO 28 26 PRO 29 27 ASP 30 28 LEU - 31 29 VAL 32 30 ASP 33 31 PHE 34 32 ALA 35 33 VAL - 36 34 GLU 37 35 TYR 38 36 PHE 39 37 THR 40 38 ARG - 41 39 LEU 42 40 ARG 43 41 GLU 44 42 ALA 45 43 ARG - 46 44 ARG - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1L6E "A Chain A, Solution Structure Of The DockingAnd Dimerization Domain Of Protein Kinase A Ii-Alpha(Riialpha DD). ALTERNATIVELY Called The N-TerminalDimerization Domain Of The Regulatory Subunit OfProtein Kinase A." 100.00 46 100 100 7e-20 - PDB 1R2A "A Chain A, The Molecular Basis For ProteinKinase A Anchoring Revealed By Solution Nmr" 100.00 46 100 100 7e-20 - GenBank AAM97689.1 "cAMP-dependent protein kinase typeII-alpha regulatory chain [Rattus norvegicus]" 11.47 401 98 98 3e-18 - REF NP_062137.1 "protein kinase, cAMP-dependent,regulatory, type 2, alpha; protein kinasecAMP-dependent regulatory type II alpha [Rattusnorvegicus]" 11.47 401 98 98 3e-18 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - _Plasmid - _Gene_mnemonic - - $chain_A mouse 10090 Eukaryota Metazoa Mus musculus pET-16b RIIa(1-44) - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - - $chain_A 'recombinant technology' "Escherichia coli" Escherichia coli - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $chain_A ? ? ? - - stop_ - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DMX - _Field_strength 500 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Details -; -3D NOESY-HSQC -3D TOCSY-HMQC -CBCA(CO)NH -HNCA,HN(CO)CA -13C-filtered NOESY -HNHA -2D NOESY -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_cond_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 4.0 . n/a - temperature 298 . K - 'ionic strength' 0.012 . M - pressure 1 . atm - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_one - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _Indirect_shift_ratio - - . . . . . . . . . - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_assigned_chemical_shifts_set_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_cond_1 - _Chem_shift_reference_set_label $chemical_shift_reference_one - _Mol_system_component_name 'chain A' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 HIS CA C 55.08 . 1 - 2 1 HIS HA H 4.25 . 1 - 3 1 HIS CB C 29.50 . 1 - 4 1 HIS HB2 H 3.30 . 2 - 5 2 MET N N 123.55 . 1 - 6 2 MET H H 8.85 . 1 - 7 2 MET CA C 55.60 . 1 - 8 2 MET HA H 4.45 . 1 - 9 2 MET CB C 33.41 . 1 - 10 2 MET HB2 H 2.02 . 1 - 11 2 MET HB3 H 1.96 . 1 - 12 3 GLY N N 110.64 . 1 - 13 3 GLY H H 8.57 . 1 - 14 3 GLY CA C 45.16 . 1 - 15 3 GLY HA2 H 3.88 . 1 - 16 3 GLY HA3 H 3.94 . 1 - 17 4 HIS N N 117.85 . 1 - 18 4 HIS H H 8.42 . 1 - 19 4 HIS CA C 55.34 . 1 - 20 4 HIS HA H 4.72 . 1 - 21 4 HIS CB C 29.50 . 1 - 22 4 HIS HB2 H 3.19 . 1 - 23 4 HIS HB3 H 3.14 . 1 - 24 5 ILE N N 122.69 . 1 - 25 5 ILE H H 8.24 . 1 - 26 5 ILE CA C 61.35 . 1 - 27 5 ILE HA H 4.11 . 1 - 28 5 ILE CB C 38.90 . 1 - 29 5 ILE HB H 1.74 . 1 - 30 5 ILE HG12 H 1.39 . 2 - 31 5 ILE HG13 H 1.08 . 2 - 32 5 ILE HG2 H 0.81 . 1 - 33 5 ILE HD1 H 0.78 . 1 - 34 5 ILE CG1 C 26.96 . 1 - 35 5 ILE CG2 C 17.42 . 1 - 36 5 ILE CD1 C 13.05 . 1 - 37 6 GLN N N 125.16 . 1 - 38 6 GLN H H 8.39 . 1 - 39 6 GLN CA C 55.08 . 1 - 40 6 GLN HA H 4.31 . 1 - 41 6 GLN CB C 28.33 . 1 - 42 6 GLN HB2 H 1.90 . 1 - 43 6 GLN HB3 H 1.96 . 1 - 44 6 GLN HG2 H 2.22 . 2 - 45 6 GLN HE21 H 7.48 . 2 - 46 6 GLN HE22 H 6.86 . 2 - 47 6 GLN CG C 33.37 . 1 - 48 7 ILE N N 123.98 . 1 - 49 7 ILE H H 8.31 . 1 - 50 7 ILE CA C 58.21 . 1 - 51 7 ILE HA H 4.27 . 1 - 52 7 ILE CB C 38.37 . 1 - 53 7 ILE HB H 1.89 . 1 - 54 7 ILE HG12 H 1.54 . 2 - 55 7 ILE HG13 H 1.16 . 2 - 56 7 ILE HG2 H 0.95 . 1 - 57 7 ILE HD1 H 0.81 . 1 - 58 7 ILE CG1 C 27.41 . 1 - 59 7 ILE CG2 C 17.76 . 1 - 60 7 ILE CD1 C 12.27 . 1 - 61 8 PRO CA C 61.09 . 1 - 62 8 PRO HA H 4.71 . 1 - 63 8 PRO CB C 31.35 . 1 - 64 8 PRO HB2 H 2.40 . 1 - 65 8 PRO HB3 H 1.85 . 1 - 66 8 PRO HG2 H 1.91 . 2 - 67 8 PRO HG3 H 2.03 . 2 - 68 8 PRO HD2 H 3.96 . 2 - 69 8 PRO HD3 H 3.45 . 2 - 70 8 PRO CG C 27.80 . 1 - 71 8 PRO CD C 50.63 . 1 - 72 9 PRO CA C 64.26 . 1 - 73 9 PRO HA H 4.39 . 1 - 74 9 PRO CB C 30.87 . 1 - 75 9 PRO HB2 H 2.33 . 1 - 76 9 PRO HB3 H 1.99 . 1 - 77 9 PRO HG2 H 2.06 . 2 - 78 9 PRO HD2 H 3.91 . 2 - 79 9 PRO HD3 H 3.73 . 2 - 80 9 PRO CG C 27.05 . 1 - 81 9 PRO CD C 51.09 . 1 - 82 10 GLY N N 108.53 . 1 - 83 10 GLY H H 8.72 . 1 - 84 10 GLY CA C 45.42 . 1 - 85 10 GLY HA2 H 3.98 . 1 - 86 10 GLY HA3 H 4.09 . 1 - 87 11 LEU N N 121.90 . 1 - 88 11 LEU H H 7.61 . 1 - 89 11 LEU CA C 59.16 . 1 - 90 11 LEU HA H 4.13 . 1 - 91 11 LEU CB C 42.29 . 1 - 92 11 LEU HB2 H 2.02 . 1 - 93 11 LEU HB3 H 1.48 . 1 - 94 11 LEU HG H 1.76 . 1 - 95 11 LEU HD1 H 1.15 . 2 - 96 11 LEU HD2 H 0.98 . 2 - 97 11 LEU CG C 21.41 . 1 - 98 11 LEU CD1 C 25.19 . 2 - 99 12 THR N N 114.37 . 1 - 100 12 THR H H 8.40 . 1 - 101 12 THR CA C 67.35 . 1 - 102 12 THR HA H 3.84 . 1 - 103 12 THR CB C 68.39 . 1 - 104 12 THR HB H 4.15 . 1 - 105 12 THR HG2 H 1.25 . 1 - 106 12 THR CG2 C 21.69 . 1 - 107 13 GLU N N 121.18 . 1 - 108 13 GLU H H 8.67 . 1 - 109 13 GLU CA C 60.30 . 1 - 110 13 GLU HA H 4.12 . 1 - 111 13 GLU CB C 27.59 . 1 - 112 13 GLU HB2 H 2.11 . 1 - 113 13 GLU HB3 H 1.98 . 1 - 114 14 LEU N N 121.47 . 1 - 115 14 LEU H H 7.93 . 1 - 116 14 LEU CA C 58.26 . 1 - 117 14 LEU HA H 4.33 . 1 - 118 14 LEU CB C 42.81 . 1 - 119 14 LEU HB2 H 2.06 . 2 - 120 14 LEU HG H 1.89 . 1 - 121 14 LEU HD1 H 1.13 . 2 - 122 14 LEU HD2 H 1.00 . 2 - 123 14 LEU CG C 26.63 . 1 - 124 14 LEU CD1 C 25.76 . 2 - 125 14 LEU CD2 C 26.32 . 2 - 126 15 LEU N N 116.82 . 1 - 127 15 LEU H H 8.36 . 1 - 128 15 LEU CA C 58.12 . 1 - 129 15 LEU HA H 4.27 . 1 - 130 15 LEU CB C 40.98 . 1 - 131 15 LEU HB2 H 2.19 . 1 - 132 15 LEU HB3 H 1.66 . 1 - 133 15 LEU HG H 2.20 . 1 - 134 15 LEU HD1 H 1.08 . 2 - 135 15 LEU HD2 H 1.01 . 2 - 136 15 LEU CG C 26.37 . 1 - 137 15 LEU CD1 C 25.76 . 2 - 138 15 LEU CD2 C 21.88 . 2 - 139 16 GLN N N 122.12 . 1 - 140 16 GLN H H 8.71 . 1 - 141 16 GLN CA C 59.50 . 1 - 142 16 GLN HA H 4.14 . 1 - 143 16 GLN CB C 27.13 . 1 - 144 16 GLN HB2 H 2.25 . 1 - 145 16 GLN HB3 H 2.13 . 1 - 146 16 GLN HG2 H 2.45 . 2 - 147 16 GLN HE21 H 7.38 . 2 - 148 16 GLN HE22 H 6.76 . 1 - 149 16 GLN CG C 33.53 . 1 - 150 17 GLY N N 105.69 . 1 - 151 17 GLY H H 8.02 . 1 - 152 17 GLY CA C 47.51 . 1 - 153 17 GLY HA2 H 3.84 . 1 - 154 17 GLY HA3 H 4.11 . 1 - 155 18 TYR N N 119.96 . 1 - 156 18 TYR H H 7.14 . 1 - 157 18 TYR CA C 60.56 . 1 - 158 18 TYR HA H 3.02 . 1 - 159 18 TYR CB C 38.37 . 1 - 160 18 TYR HB2 H 2.82 . 1 - 161 18 TYR HB3 H 2.68 . 1 - 162 18 TYR HD1 H 6.41 . 3 - 163 18 TYR CD1 C 132.49 . 3 - 164 18 TYR CE1 C 117.99 . 3 - 165 18 TYR HE1 H 6.30 . 3 - 166 19 THR N N 115.52 . 1 - 167 19 THR H H 8.07 . 1 - 168 19 THR CA C 68.40 . 1 - 169 19 THR HA H 3.30 . 1 - 170 19 THR CB C 68.66 . 1 - 171 19 THR HB H 4.36 . 1 - 172 19 THR HG2 H 1.12 . 1 - 173 19 THR CG2 C 20.88 . 1 - 174 20 VAL N N 118.82 . 1 - 175 20 VAL H H 8.35 . 1 - 176 20 VAL CA C 66.57 . 1 - 177 20 VAL HA H 3.48 . 1 - 178 20 VAL CB C 31.85 . 1 - 179 20 VAL HB H 2.15 . 1 - 180 20 VAL HG1 H 1.08 . 2 - 181 20 VAL HG2 H 0.92 . 2 - 182 20 VAL CG1 C 22.97 . 2 - 183 20 VAL CG2 C 21.14 . 2 - 184 21 GLU N N 118.35 . 1 - 185 21 GLU H H 7.23 . 1 - 186 21 GLU CA C 59.07 . 1 - 187 21 GLU HA H 4.22 . 1 - 188 21 GLU CB C 27.25 . 1 - 189 21 GLU HB2 H 1.92 . 1 - 190 21 GLU HB3 H 2.12 . 1 - 191 21 GLU HG2 H 2.53 . 2 - 192 21 GLU CG C 35.91 . 1 - 193 22 VAL N N 121.01 . 1 - 194 22 VAL H H 8.29 . 1 - 195 22 VAL CA C 66.83 . 1 - 196 22 VAL HA H 2.73 . 1 - 197 22 VAL CB C 31.06 . 1 - 198 22 VAL HB H 1.87 . 1 - 199 22 VAL HG1 H 0.59 . 2 - 200 22 VAL HG2 H 0.25 . 2 - 201 22 VAL CG1 C 23.49 . 2 - 202 22 VAL CG2 C 22.97 . 2 - 203 23 LEU N N 119.18 . 1 - 204 23 LEU H H 8.05 . 1 - 205 23 LEU CA C 57.69 . 1 - 206 23 LEU HA H 3.85 . 1 - 207 23 LEU CB C 40.98 . 1 - 208 23 LEU HB2 H 1.81 . 1 - 209 23 LEU HB3 H 1.40 . 1 - 210 23 LEU HG H 1.36 . 1 - 211 23 LEU HD1 H 0.79 . 2 - 212 23 LEU HD2 H 0.77 . 2 - 213 23 LEU CG C 27.15 . 1 - 214 23 LEU CD1 C 24.02 . 1 - 215 23 LEU CD2 C 24.02 . 1 - 216 24 ARG N N 116.70 . 1 - 217 24 ARG H H 7.73 . 1 - 218 24 ARG CA C 59.10 . 1 - 219 24 ARG HA H 4.11 . 1 - 220 24 ARG CB C 31.39 . 1 - 221 24 ARG HB2 H 1.85 . 2 - 222 24 ARG HG2 H 1.50 . 2 - 223 24 ARG HD2 H 3.17 . 2 - 224 24 ARG CG C 26.69 . 1 - 225 24 ARG CD C 43.29 . 1 - 226 25 GLN N N 114.55 . 1 - 227 25 GLN H H 8.43 . 1 - 228 25 GLN CA C 57.43 . 1 - 229 25 GLN HA H 4.14 . 1 - 230 25 GLN CB C 29.19 . 1 - 231 25 GLN HB2 H 1.93 . 1 - 232 25 GLN HB3 H 1.47 . 1 - 233 25 GLN HG2 H 2.27 . 2 - 234 25 GLN HG3 H 2.48 . 2 - 235 25 GLN HE21 H 7.99 . 1 - 236 25 GLN HE22 H 6.93 . 1 - 237 25 GLN CG C 34.03 . 1 - 238 26 GLN N N 113.44 . 1 - 239 26 GLN H H 8.20 . 1 - 240 26 GLN CA C 55.60 . 1 - 241 26 GLN HA H 3.78 . 1 - 242 26 GLN CB C 26.89 . 1 - 243 26 GLN HB2 H 1.98 . 2 - 244 26 GLN HG2 H 2.13 . 2 - 245 26 GLN HE21 H 7.60 . 2 - 246 26 GLN HE22 H 6.87 . 2 - 247 26 GLN CG C 33.41 . 1 - 248 27 PRO CA C 60.71 . 1 - 249 27 PRO HA H 4.58 . 1 - 250 27 PRO CB C 31.48 . 1 - 251 27 PRO HB2 H 1.73 . 2 - 252 27 PRO HG2 H 1.49 . 2 - 253 27 PRO HD2 H 3.41 . 2 - 254 27 PRO HD3 H 2.82 . 2 - 255 27 PRO CG C 25.99 . 1 - 256 27 PRO CD C 50.66 . 1 - 257 28 PRO CA C 64.13 . 1 - 258 28 PRO HA H 4.37 . 1 - 259 28 PRO CB C 31.76 . 1 - 260 28 PRO HB2 H 2.33 . 1 - 261 28 PRO HB3 H 1.99 . 1 - 262 28 PRO HG2 H 2.06 . 2 - 263 28 PRO HD2 H 3.83 . 2 - 264 28 PRO HD3 H 3.75 . 2 - 265 28 PRO CG C 26.85 . 1 - 266 28 PRO CD C 50.61 . 1 - 267 29 ASP N N 115.55 . 1 - 268 29 ASP H H 7.59 . 1 - 269 29 ASP CA C 52.73 . 1 - 270 29 ASP HA H 4.97 . 1 - 271 29 ASP CB C 43.27 . 1 - 272 29 ASP HB2 H 2.92 . 1 - 273 29 ASP HB3 H 2.53 . 1 - 274 30 LEU N N 126.06 . 1 - 275 30 LEU H H 9.04 . 1 - 276 30 LEU CA C 58.71 . 1 - 277 30 LEU HA H 3.89 . 1 - 278 30 LEU CB C 41.39 . 1 - 279 30 LEU HB2 H 1.86 . 1 - 280 30 LEU HB3 H 1.61 . 1 - 281 30 LEU HG H 1.84 . 1 - 282 30 LEU HD1 H 0.79 . 2 - 283 30 LEU HD2 H 0.84 . 2 - 284 30 LEU CG C 25.39 . 1 - 285 30 LEU CD1 C 23.39 . 2 - 286 30 LEU CD2 C 25.90 . 2 - 287 31 VAL N N 121.33 . 1 - 288 31 VAL H H 8.22 . 1 - 289 31 VAL CA C 67.09 . 1 - 290 31 VAL HA H 3.61 . 1 - 291 31 VAL CB C 31.59 . 1 - 292 31 VAL HB H 2.31 . 1 - 293 31 VAL HG1 H 1.16 . 2 - 294 31 VAL HG2 H 1.04 . 2 - 295 31 VAL CG1 C 24.54 . 2 - 296 31 VAL CG2 C 22.45 . 2 - 297 32 ASP N N 120.29 . 1 - 298 32 ASP H H 8.59 . 1 - 299 32 ASP CA C 57.43 . 1 - 300 32 ASP HA H 4.28 . 1 - 301 32 ASP CB C 40.46 . 1 - 302 32 ASP HB2 H 2.70 . 2 - 303 33 PHE N N 116.81 . 1 - 304 33 PHE H H 8.02 . 1 - 305 33 PHE CA C 61.61 . 1 - 306 33 PHE HA H 4.38 . 1 - 307 33 PHE CB C 39.94 . 1 - 308 33 PHE HB2 H 3.27 . 1 - 309 33 PHE HB3 H 2.82 . 1 - 310 33 PHE HD1 H 7.15 . 3 - 311 33 PHE HD2 H 6.95 . 3 - 312 33 PHE HE1 H 6.95 . 3 - 313 33 PHE CD1 C 132.19 . 3 - 314 33 PHE CE1 C 130.49 . 3 - 315 34 ALA N N 120.93 . 1 - 316 34 ALA H H 8.05 . 1 - 317 34 ALA CA C 56.13 . 1 - 318 34 ALA HA H 3.73 . 1 - 319 34 ALA CB C 16.45 . 1 - 320 34 ALA HB H 0.62 . 1 - 321 35 VAL N N 116.77 . 1 - 322 35 VAL H H 8.11 . 1 - 323 35 VAL CA C 68.66 . 1 - 324 35 VAL HA H 3.38 . 1 - 325 35 VAL CB C 31.85 . 1 - 326 35 VAL HB H 2.27 . 1 - 327 35 VAL HG1 H 1.02 . 2 - 328 35 VAL HG2 H 0.89 . 2 - 329 35 VAL CG1 C 23.23 . 2 - 330 35 VAL CG2 C 21.67 . 2 - 331 36 GLU N N 120.58 . 1 - 332 36 GLU H H 7.77 . 1 - 333 36 GLU CA C 59.78 . 1 - 334 36 GLU HA H 3.93 . 1 - 335 36 GLU CB C 27.79 . 1 - 336 36 GLU HB2 H 1.93 . 1 - 337 36 GLU HB3 H 2.03 . 1 - 338 36 GLU HG2 H 2.25 . 2 - 339 36 GLU HG3 H 2.38 . 2 - 340 36 GLU CG C 35.11 . 1 - 341 37 TYR N N 120.54 . 1 - 342 37 TYR H H 9.01 . 1 - 343 37 TYR CA C 61.35 . 1 - 344 37 TYR HA H 3.59 . 1 - 345 37 TYR CB C 38.64 . 1 - 346 37 TYR HB2 H 2.24 . 1 - 347 37 TYR HB3 H 2.17 . 1 - 348 37 TYR HD1 H 5.83 . 3 - 349 37 TYR HE1 H 6.41 . 3 - 350 37 TYR CD1 C 132.69 . 3 - 351 37 TYR CE1 C 117.69 . 3 - 352 38 PHE N N 115.16 . 1 - 353 38 PHE H H 8.68 . 1 - 354 38 PHE CA C 62.65 . 1 - 355 38 PHE HA H 4.08 . 1 - 356 38 PHE CB C 38.11 . 1 - 357 38 PHE HB2 H 3.17 . 1 - 358 38 PHE HB3 H 2.76 . 1 - 359 38 PHE HD1 H 7.29 . 3 - 360 38 PHE HE1 H 6.65 . 3 - 361 38 PHE CD1 C 132.19 . 3 - 362 38 PHE CE1 C 130.19 . 3 - 363 38 PHE HZ H 6.65 . 1 - 364 39 THR N N 116.81 . 1 - 365 39 THR H H 8.01 . 1 - 366 39 THR CA C 68.13 . 1 - 367 39 THR HA H 3.76 . 1 - 368 39 THR CB C 68.66 . 1 - 369 39 THR HB H 4.25 . 1 - 370 39 THR HG2 H 1.14 . 1 - 371 39 THR CG2 C 20.88 . 1 - 372 40 ARG N N 121.51 . 1 - 373 40 ARG H H 7.79 . 1 - 374 40 ARG CA C 59.52 . 1 - 375 40 ARG HA H 3.87 . 1 - 376 40 ARG CB C 28.39 . 1 - 377 40 ARG HB2 H 1.73 . 1 - 378 40 ARG HB3 H 2.20 . 1 - 379 40 ARG HG2 H 1.60 . 2 - 380 40 ARG HG3 H 1.52 . 2 - 381 40 ARG HD2 H 3.08 . 2 - 382 40 ARG CG C 27.41 . 1 - 383 40 ARG CD C 43.51 . 1 - 384 41 LEU N N 119.24 . 1 - 385 41 LEU H H 7.46 . 1 - 386 41 LEU CA C 57.96 . 1 - 387 41 LEU HA H 3.91 . 1 - 388 41 LEU CB C 41.09 . 1 - 389 41 LEU HB2 H 1.54 . 2 - 390 41 LEU HG H 1.38 . 1 - 391 41 LEU HD1 H 0.76 . 2 - 392 41 LEU HD2 H 0.72 . 2 - 393 41 LEU CG C 27.09 . 1 - 394 41 LEU CD1 C 23.91 . 2 - 395 41 LEU CD2 C 24.29 . 2 - 396 42 ARG N N 119.21 . 1 - 397 42 ARG H H 7.94 . 1 - 398 42 ARG CA C 59.53 . 1 - 399 42 ARG HA H 3.88 . 1 - 400 42 ARG CB C 29.49 . 1 - 401 42 ARG HB2 H 1.79 . 2 - 402 42 ARG HG2 H 1.64 . 2 - 403 42 ARG HD2 H 3.30 . 2 - 404 42 ARG HD3 H 3.05 . 2 - 405 42 ARG CG C 25.95 . 1 - 406 42 ARG CD C 44.23 . 1 - 407 43 GLU N N 116.81 . 1 - 408 43 GLU H H 7.97 . 1 - 409 43 GLU CA C 57.69 . 1 - 410 43 GLU HA H 4.11 . 1 - 411 43 GLU CB C 28.19 . 1 - 412 43 GLU HB2 H 2.03 . 1 - 413 43 GLU HB3 H 2.08 . 1 - 414 43 GLU HG2 H 2.42 . 2 - 415 43 GLU HG3 H 2.48 . 2 - 416 43 GLU CG C 35.79 . 1 - 417 44 ALA N N 120.54 . 1 - 418 44 ALA H H 7.63 . 1 - 419 44 ALA CA C 53.25 . 1 - 420 44 ALA HA H 4.25 . 1 - 421 44 ALA CB C 19.06 . 1 - 422 44 ALA HB H 1.43 . 1 - 423 45 ARG N N 117.96 . 1 - 424 45 ARG H H 7.49 . 1 - 425 45 ARG CA C 56.80 . 1 - 426 45 ARG HA H 4.28 . 1 - 427 45 ARG CB C 30.80 . 1 - 428 45 ARG HB2 H 1.83 . 1 - 429 45 ARG HB3 H 1.96 . 1 - 430 45 ARG HG2 H 1.72 . 2 - 431 45 ARG HD2 H 3.20 . 2 - 432 45 ARG CG C 26.35 . 1 - 433 45 ARG CD C 43.90 . 1 - 434 46 ARG N N 125.99 . 1 - 435 46 ARG H H 7.80 . 1 - 436 46 ARG CA C 56.65 . 1 - 437 46 ARG HA H 4.16 . 1 - 438 46 ARG CB C 31.33 . 1 - 439 46 ARG HB2 H 1.72 . 1 - 440 46 ARG HB3 H 1.84 . 1 - 441 46 ARG HG2 H 1.64 . 2 - 442 46 ARG HD2 H 3.19 . 2 - 443 46 ARG CG C 27.15 . 1 - 444 46 ARG CD C 43.33 . 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr4490.str.corr b/train_model/shifts/bmr4490.str.corr deleted file mode 100644 index 415c66c..0000000 --- a/train_model/shifts/bmr4490.str.corr +++ /dev/null @@ -1,577 +0,0 @@ -data_4490 - -#Corrected using PDB structure: 1CLVI -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.04 N/A N/A N/A N/A -0.22 -# -#bmr4490.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr4490.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.09 N/A N/A N/A N/A +/-0.15 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.773 N/A N/A N/A N/A 0.498 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.226 N/A N/A N/A N/A 0.393 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Solution structure of the major alpha-amylase inhibitor of the crop plant -Amaranth -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Lu Shanyun . . - 2 Deng Pengchi . . - 3 Liu Xiucai . . - 4 Luo Jingchu . . - 5 Han Rushan . . - 6 Gu Xiaocheng . . - 7 Liang Songping . . - 8 Wang Xianchun . . - 9 Li Feng . . - 10 Lozanov Valentin . . - 11 Patthy Andras . . - 12 Pongor Sandor . . - - stop_ - - _BMRB_accession_number 4490 - _BMRB_flat_file_name bmr4490.str - _Entry_type new - _Submission_date 1999-04-22 - _Accession_date 1999-12-06 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 58 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Solution structure of the major alpha-amylase inhibitor of the crop plant -Amaranth -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code 99329063 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Lu Shanyun . . - 2 Deng Pengchi . . - 3 Liu Xiucai . . - 4 Luo Jingchu . . - 5 Han Rushan . . - 6 Gu Xiaocheng . . - 7 Liang Songping . . - 8 Wang Xianchun . . - 9 Li Feng . . - 10 Lozanov Valentin . . - 11 Patthy Andras . . - 12 Pongor Sandor . . - - stop_ - - _Journal_abbreviation "J. Biol. Chem." - _Journal_name_full "Journal of Biological Chemistry" - _Journal_volume 274 - _Page_first 20473 - _Page_last 20478 - _Year 1999 - - loop_ - _Keyword - - INHIBITOR - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_AAI - _Saveframe_category molecular_system - - _Mol_system_name "alpha-amylase inhibitor" - _Abbreviation_common AAI - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - AAI $AAI - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'all disulfide bound' - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1CLV "I Chain I, Yellow Meal Worm Alpha-Amylase In Complex With The Amaranth Alpha-Amylase Inhibitor" . - PDB 1QFD "A Chain A, Nmr Solution Structure Of Alpha-Amylase Inhibitor (Aai)" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_AAI - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "alpha-amylase inhibitor" - _Name_variant . - _Abbreviation_common AAI - _Mol_thiol_state 'all disulfide bound' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 32 - _Mol_residue_sequence -; -CIPKWNRCGPKMDGVPCCEP -YTCTSDYYGNCS -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 CYS 2 ILE 3 PRO 4 LYS 5 TRP - 6 ASN 7 ARG 8 CYS 9 GLY 10 PRO - 11 LYS 12 MET 13 ASP 14 GLY 15 VAL - 16 PRO 17 CYS 18 CYS 19 GLU 20 PRO - 21 TYR 22 THR 23 CYS 24 THR 25 SER - 26 ASP 27 TYR 28 TYR 29 GLY 30 ASN - 31 CYS 32 SER - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-06-17 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1CLV "I Chain I, Yellow Meal Worm Alpha-Amylase InComplex With The Amaranth Alpha-Amylase Inhibitor" 100.00 32 100 100 6e-16 - PDB 1HTX "A Chain A, Solution Structure Of The MainAlpha-Amylase Inhibitor From Amaranth Seeds" 100.00 32 100 100 6e-16 - PDB 1QFD "A Chain A, Nmr Solution Structure OfAlpha-Amylase Inhibitor (Aai)" 100.00 32 100 100 7e-15 - PIR A54845 "alpha amylase inhibitor - amaranth" 100.00 32 100 100 6e-16 - SWISS-PROT P80403 "IAAI_AMAHP Alpha-amylase inhibitor AAI" 100.00 32 100 100 6e-16 - - stop_ - -save_ - - - ######################################## - # Molecular bond linkage definitions # - ######################################## - -save_crosslink_bond_definitions - _Saveframe_category crosslink_bonds - - - loop_ - _Bond_order - _Bond_type - _Atom_one_mol_system_component_name - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_atom_name - _Atom_two_mol_system_component_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_atom_name - - single disulfide AAI 1 CYS SG AAI 18 CYS SG - single disulfide AAI 8 CYS SG AAI 23 CYS SG - single disulfide AAI 17 CYS SG AAI 31 CYS SG - - stop_ - - loop_ - _Deleted_atom_mol_system_component_name - _Deleted_atom_residue_seq_code - _Deleted_atom_residue_label - _Deleted_atom_name - - AAI 1 CYS HG - AAI 8 CYS HG - AAI 17 CYS HG - AAI 18 CYS HG - AAI 23 CYS HG - AAI 31 CYS HG - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $AAI 'Amaranthus hypochondriacus' 28502 Eukaryota Viridiplantae Amaranthus hypochondriacus - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $AAI 'chemical synthesis' . . . . . - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $AAI . mM . - H2O 90 % . - D2O 10 % . - - stop_ - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model AMX - _Field_strength 500 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -NOESY -COSY -TOCSY -DQF-COSY -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_cond_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 6.5 . n/a - temperature 300 . K - 'ionic strength' 20 . mM - pressure 1 . atm - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference_one - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - . H 1 . ppm . . . . . . . - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chem_shift_set_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_cond_1 - _Chem_shift_reference_set_label $chemical_shift_reference_one - _Mol_system_component_name AAI - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 CYS HA H 4.31 . 1 - 2 2 ILE H H 9.02 . 1 - 3 2 ILE HA H 4.46 . 1 - 4 2 ILE HB H 1.76 . 1 - 5 3 PRO HA H 4.39 . 1 - 6 4 LYS H H 7.65 . 1 - 7 4 LYS HA H 2.88 . 1 - 8 5 TRP H H 9.36 . 1 - 9 5 TRP HA H 4.40 . 1 - 10 6 ASN H H 7.88 . 1 - 11 6 ASN HA H 4.88 . 1 - 12 7 ARG H H 8.38 . 1 - 13 7 ARG HA H 5.06 . 1 - 14 8 CYS H H 8.31 . 1 - 15 8 CYS HA H 4.87 . 1 - 16 9 GLY H H 9.60 . 1 - 17 10 PRO HA H 4.22 . 1 - 18 11 LYS H H 8.58 . 1 - 19 11 LYS HA H 4.13 . 1 - 20 12 MET H H 8.16 . 1 - 21 12 MET HA H 4.63 . 1 - 22 13 ASP H H 7.50 . 1 - 23 14 GLY H H 8.22 . 1 - 24 15 VAL H H 8.03 . 1 - 25 15 VAL HA H 4.33 . 1 - 26 15 VAL HB H 2.04 . 1 - 27 16 PRO HA H 4.69 . 1 - 28 17 CYS H H 8.58 . 1 - 29 17 CYS HA H 4.95 . 1 - 30 18 CYS H H 9.82 . 1 - 31 18 CYS HA H 4.54 . 1 - 32 19 GLU H H 8.87 . 1 - 33 19 GLU HA H 4.29 . 1 - 34 20 PRO HA H 4.63 . 1 - 35 21 TYR H H 8.26 . 1 - 36 21 TYR HA H 4.56 . 1 - 37 22 THR H H 9.22 . 1 - 38 22 THR HA H 4.13 . 1 - 39 22 THR HG2 H 1.17 . 1 - 40 23 CYS H H 9.06 . 1 - 41 23 CYS HA H 4.84 . 1 - 42 24 THR H H 8.73 . 1 - 43 24 THR HA H 4.13 . 1 - 44 24 THR HG2 H 1.53 . 1 - 45 25 SER H H 7.19 . 1 - 46 25 SER HA H 4.59 . 1 - 47 26 ASP H H 8.50 . 1 - 48 26 ASP HA H 4.45 . 1 - 49 27 TYR H H 8.06 . 1 - 50 27 TYR HA H 4.38 . 1 - 51 28 TYR H H 7.83 . 1 - 52 29 GLY H H 8.81 . 1 - 53 30 ASN H H 8.66 . 1 - 54 30 ASN HA H 5.60 . 1 - 55 31 CYS H H 8.09 . 1 - 56 31 CYS HA H 4.96 . 1 - 57 32 SER H H 9.22 . 1 - 58 32 SER HA H 4.08 . 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr45.str.corr b/train_model/shifts/bmr45.str.corr deleted file mode 100644 index ac5da53..0000000 --- a/train_model/shifts/bmr45.str.corr +++ /dev/null @@ -1,781 +0,0 @@ -data_45 - -#Corrected using PDB structure: 1P2OD -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.03 N/A N/A N/A N/A 0.04 -# -#bmr45.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr45.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.04 N/A N/A N/A N/A +/-0.07 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.931 N/A N/A N/A N/A 0.862 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.139 N/A N/A N/A N/A 0.255 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Sequential Resonance Assignments in Protein 1H Nuclear Magnetic Resonance -Spectra (Basic Pancreatic Trypsin Inhibitor) -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Wagner Gerhard . . - 2 Wuthrich Kurt . . - - stop_ - - _BMRB_accession_number 45 - _BMRB_flat_file_name bmr45.str - _Entry_type revision - _Submission_date 1995-07-31 - _Accession_date 1996-04-13 - _Entry_origination BMRB - _NMR_STAR_version 2.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 289 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' - 1996-04-13 revision BMRB 'Link to the Protein Data Bank added' - 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' - 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full -; - Wagner, Gerhard, Wuthrich, Kurt, - "Sequential Resonance Assignments in Protein 1H Nuclear Magnetic - Resonance Spectra (Basic Pancreatic Trypsin Inhibitor)," - J. Mol. Biol. 155, 347-366 (1982). -; - _Citation_title -; -Sequential Resonance Assignments in Protein 1H Nuclear Magnetic Resonance -Spectra (Basic Pancreatic Trypsin Inhibitor) -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Wagner Gerhard . . - 2 Wuthrich Kurt . . - - stop_ - - _Journal_abbreviation 'J. Mol. Biol.' - _Journal_volume 155 - _Page_first 347 - _Page_last 366 - _Year 1982 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_basic_pancreatic_trypsin_inhibitor - _Saveframe_category molecular_system - - _Mol_system_name 'basic pancreatic trypsin inhibitor' - _Abbreviation_common ? - - loop_ - _Mol_system_component_name - _Mol_label - - 'basic pancreatic trypsin inhibitor' $basic_pancreatic_trypsin_inhibitor - - stop_ - - _System_physical_state ? - _System_oligomer_state ? - _System_paramagnetic ? - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1PIT "Trypsin Inhibitor (Nmr, 20 Structures)" . - PDB 1B0C "C Chain C, Evidence Of A Common Decamer In Three Crystal Structures Of Bpti, Crystallized From Thiocyanate, Chloride Or Sulfate" . - PDB 3BTK "I Chain I, The Crystal Structures Of The Complexes Between Bovine Beta- Trypsin And Ten P1 Variants Of Bpti" . - PDB 1BZ5 "A Chain A, Evidence Of A Common Decamer In Three Crystal Structures Of Bpti, Crystallize From Thiocyanate, Chloride Or Sulfate" . - PDB 1BHC "A Chain A, Bovine Pancreatic Trypsin Inhibitor Crystallized From Thiocyanate" . - PDB 2KAI "I Chain I, Kallikrein A (E.C.3.4.21.8) Complex With Bovine Pancreatic Trypsin Inhibitor" . - PDB 6PTI "Bovine Pancreatic Trypsin Inhibitor (BPTI,Crystal Form III)" . - PDB 2HEX "C Chain C, Decamers Observed In The Crystals Of Bovine Pancreatic Trypsin Inhibitor" . - PDB 1MTN "D Chain D, Bovine Alpha-Chymotrypsin:bpti Crystallization" . - PDB 1CBW "D Chain D, Bovine Chymotrypsin Complexed To Bpti" . - PDB 1BTH "P Chain P, Structure Of Thrombin Complexed With Bovine Pancreatic Trypsin Inhibitor" . - PDB 1BZX "I Chain I, The Crystal Structure Of Anionic Salmon Trypsin In Complex With Bovine Pancreatic Trypsin Inhibitor" . - PDB 2PTC "I Chain I, Beta-Trypsin (E.C.3.4.21.4) Complex With Pancreatic Trypsin Inhibitor" . - PDB 1TPA "I Chain I, Anhydro-Trypsin (E.C.3.4.21.4) Complex With Pancreatic Trypsin Inhibitor" . - PDB 3TGI "I Chain I, Wild-Type Rat Anionic Trypsin Complexed With Bovine Pancreatic Trypsin Inhibitor (Bpti)" . - PDB 3TGJ "I Chain I, S195a Trypsinogen Complexed With Bovine Pancreatic Trypsin Inhibitor (Bpti)" . - PDB 2TPI "I Chain I, Trypsinogen - Pancreatic Trypsin Inhibitor - Ile-Val Complex (2.4 M Magnesium Sulfate)" . - PDB 1D0D "B Chain B, Crystal Structure Of Tick Anticoagulant Protein Complexed With Bovine Pancreatic Trypsin Inhibitor" . - PDB 1FY8 "I Chain I, Crystal Structure Of The Deltaile16val17 Rat Anionic Trypsinogen-Bpti Complex" . - PDB 5PTI "Trypsin Inhibitor (Crystal Form II)" . - PDB 1BPI "Bovine Pancreatic Trypsin Inhibitor (Bpti) (Crystal Form Ii)" . - PDB 9PTI "Basic Pancreatic Trypsin Inhibitor (Met 52 Oxidized)" . - PDB 4PTI "Trypsin Inhibitor" . - PDB 2TGP "I Chain I, Trypsinogen Complex With Pancreatic Trypsin Inhibitor" . - PDB 3TPI "I Chain I, Trypsinogen Complex With Pancreatic Trypsin Inhibitor And Ile-Val" . - PDB 1NAG "Bovine Pancreatic Trypsin Inhibitor (Bpti) Mutant With Asn 43 Replaced By Gly (N43g)" . - PDB 4TPI "I Chain I, Trypsinogen Complex With The Arg15-Analogue Of Pancreatic Trypsin Inhibitor And Val-Val" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_basic_pancreatic_trypsin_inhibitor - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common 'basic pancreatic trypsin inhibitor' - _Abbreviation_common ? - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 58 - _Mol_residue_sequence -; -RPDFCLEPPYTGPCKARIIR -YFYNAKAGLCQTFVYGGCRA -KRNNFKSAEDCMRTCGGA -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 ARG 2 PRO 3 ASP 4 PHE 5 CYS - 6 LEU 7 GLU 8 PRO 9 PRO 10 TYR - 11 THR 12 GLY 13 PRO 14 CYS 15 LYS - 16 ALA 17 ARG 18 ILE 19 ILE 20 ARG - 21 TYR 22 PHE 23 TYR 24 ASN 25 ALA - 26 LYS 27 ALA 28 GLY 29 LEU 30 CYS - 31 GLN 32 THR 33 PHE 34 VAL 35 TYR - 36 GLY 37 GLY 38 CYS 39 ARG 40 ALA - 41 LYS 42 ARG 43 ASN 44 ASN 45 PHE - 46 LYS 47 SER 48 ALA 49 GLU 50 ASP - 51 CYS 52 MET 53 ARG 54 THR 55 CYS - 56 GLY 57 GLY 58 ALA - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1UUA "A Chain A, Solution Structure Of A TruncatedBovine Pancreatic Trypsin Inhibitor, 3-58 Bpti" 103.57 56 100 100 2e-28 - PDB 1B0C "A Chain A, Evidence Of A Common Decamer InThree Crystal Structures Of Bpti, Crystallized FromThiocyanate, Chloride Or Sulfate" 100.00 58 100 100 1e-30 - PDB 1BHC "A Chain A, Bovine Pancreatic TrypsinInhibitor Crystallized From Thiocyanate" 100.00 58 100 100 1e-30 - PDB 1BPI "Bovine Pancreatic Trypsin Inhibitor (Bpti)(Crystal Form Ii)" 100.00 58 100 100 1e-30 - PDB 1BTH "P Chain P, Structure Of Thrombin ComplexedWith Bovine Pancreatic Trypsin Inhibitor" 100.00 58 100 100 1e-30 - PDB 1BZ5 "A Chain A, Evidence Of A Common Decamer InThree Crystal Structures Of Bpti, Crystallize FromThiocyanate, Chloride Or Sulfate" 100.00 58 100 100 1e-30 - PDB 1BZX "I Chain I, The Crystal Structure Of AnionicSalmon Trypsin In Complex With Bovine PancreaticTrypsin Inhibitor" 100.00 58 100 100 1e-30 - PDB 1CBW "D Chain D, Bovine Chymotrypsin Complexed ToBpti" 100.00 58 100 100 1e-30 - PDB 1D0D "B Chain B, Crystal Structure Of TickAnticoagulant Protein Complexed With Bovine PancreaticTrypsin Inhibitor" 100.00 58 100 100 1e-30 - PDB 1EAW "B Chain B, Crystal Structure Of The Mtsp1(Matriptase)-Bpti (Aprotinin) Complex" 100.00 58 100 100 1e-30 - PDB 1FY8 "I Chain I, Crystal Structure Of TheDeltaile16val17 Rat Anionic Trypsinogen-Bpti Complex" 100.00 58 100 100 1e-30 - PDB 1MTN "D Chain D, Bovine Alpha-Chymotrypsin:bptiCrystallization" 100.00 58 100 100 1e-30 - PDB 1OA5 "5 Chain 5, The Solution Structure Of BovinePancreatic Trypsin Inhibitor At High Pressure" 100.00 58 100 100 5e-30 - PDB 1OA6 "5 Chain 5, The Solution Structure Of BovinePancreatic Trypsin Inhibitor At High Pressure" 100.00 58 100 100 5e-30 - PDB 1PIT "Trypsin Inhibitor (Nmr, 20 Structures)" 100.00 58 100 100 5e-30 - PDB 1TPA "I Chain I, Anhydro-Trypsin (E.C.3.4.21.4)Complex With Pancreatic Trypsin Inhibitor" 100.00 58 100 100 1e-30 - PDB 2HEX "A Chain A, Decamers Observed In The CrystalsOf Bovine Pancreatic Trypsin Inhibitor" 100.00 58 100 100 1e-30 - PDB 2KAI "I Chain I, Kallikrein A (E.C.3.4.21.8) ComplexWith Bovine Pancreatic Trypsin Inhibitor" 100.00 58 100 100 1e-30 - PDB 2PTC "I Chain I, Beta-Trypsin (E.C.3.4.21.4) ComplexWith Pancreatic Trypsin Inhibitor" 100.00 58 100 100 1e-30 - PDB 2TGP "I Chain I, Trypsinogen Complex With PancreaticTrypsin Inhibitor" 100.00 58 100 100 1e-30 - PDB 3BTK "I Chain I, The Crystal Structures Of TheComplexes Between Bovine Beta- Trypsin And Ten P1Variants Of Bpti" 100.00 58 100 100 1e-30 - PDB 3TPI "I Chain I, Trypsinogen Complex With PancreaticTrypsin Inhibitor And Ile-Val" 100.00 58 100 100 1e-30 - PDB 4PTI "Trypsin Inhibitor" 100.00 58 100 100 1e-30 - PDB 5PTI "Structure Of Bovine Pancreatic TrypsinInhibitor. Results Of Joint Neutron And X-RayRefinement Of Crystal Form II" 100.00 58 100 100 1e-30 - PDB 6PTI "Bovine Pancreatic Trypsin Inhibitor(BPTI,Crystal Form III)" 100.00 58 100 100 1e-30 - PDB 9PTI "Basic Pancreatic Trypsin Inhibitor (Met 52Oxidized)" 100.00 58 100 100 1e-30 - PDB 1BPT "Bovine Pancreatic Trypsin Inhibitor (BPTI)Mutant (Tyr 23 Replaced By Ala) (Y23A)" 100.00 58 98 98 2e-29 - PDB 1BTI "Bovine Pancreatic Trypsin Inhibitor (Bpti)Mutant With Phe 22 Replaced By Ala (F22a)" 100.00 58 98 98 1e-29 - PDB 1FAN "Bovine Pancreatic Trypsin Inhibitor (Bpti)Mutant With Phe 45 Replaced By Ala (F45a)" 100.00 58 98 98 1e-29 - PDB 1JV8 "A Chain A, Nmr Structure Of Bpti Mutant G37a" 100.00 58 98 98 7e-30 - PDB 1JV9 "A Chain A, Nmr Structure Of Bpti Mutant G37a" 100.00 58 98 98 7e-30 - PDB 1NAG "Bovine Pancreatic Trypsin Inhibitor (Bpti)Mutant With Asn 43 Replaced By Gly (N43g)" 100.00 58 98 98 7e-30 - PDB 4TPI "I Chain I, Trypsinogen Complex With TheArg15-Analogue Of Pancreatic Trypsin Inhibitor AndVal-Val" 100.00 58 98 100 3e-30 - PDB 8PTI "Bovine Pancreatic Trypsin Inhibitor (BPTI)Mutant (Tyr 35 Replaced By Gly) (Y35G)" 100.00 58 98 98 2e-29 - PDB 2TPI "I Chain I, Trypsinogen - Pancreatic TrypsinInhibitor - Ile-Val Complex (2.4 M Magnesium Sulfate)" 98.31 59 100 100 1e-30 - PDB 1F5R "I Chain I, Rat Trypsinogen Mutant ComplexedWith Bovine Pancreatic Trypsin Inhibitor" 89.23 65 100 100 1e-30 - PDB 1F7Z "I Chain I, Rat Trypsinogen K15a ComplexedWith Bovine Pancreatic Trypsin Inhibitor" 89.23 65 100 100 1e-30 - PDB 3TGI "I Chain I, Wild-Type Rat Anionic TrypsinComplexed With Bovine Pancreatic Trypsin Inhibitor(Bpti)" 89.23 65 100 100 1e-30 - PDB 3TGJ "I Chain I, S195a Trypsinogen Complexed WithBovine Pancreatic Trypsin Inhibitor (Bpti)" 89.23 65 100 100 1e-30 - PDB 3TGK "I Chain I, Trypsinogen Mutant D194n AndDeletion Of Ile 16-Val 17 Complexed With BovinePancreatic Trypsin Inhibitor (Bpti)" 89.23 65 100 100 1e-30 - PDB 1CO7 "I Chain I, R117h Mutant Rat Anionic TrypsinComplexed With Bovine Pancreatic Trypsin Inhibitor(Bpti)" 58.59 99 100 100 1e-30 - EMBL CAA27063.1 "unnamed protein product [Bos taurus]" 100.00 58 100 100 1e-30 - EMBL CAA28371.1 "unnamed protein product [syntheticconstruct]" 98.31 59 100 100 1e-30 - EMBL CAA37967.1 "aprotinin [synthetic construct]" 98.31 59 100 100 1e-30 - EMBL CAA27062.1 "unnamed protein product [Bos taurus]" 65.17 89 100 100 1e-30 - EMBL CAA28886.1 "trypsin ihibitor precursor [Bos taurus]" 63.04 92 100 100 1e-30 - GenBank AAB25189.1 "major cationic kallikrein inhibitor[cattle, posterior pituitary gland, Peptide, 58 aa]" 100.00 58 100 100 1e-30 - GenBank AAA72535.1 "alkaline phosphatase/pancreatic trypsininhibitor precursor" 73.42 79 98 100 3e-30 - GenBank AAD13685.1 "trypsin inhibitor [Bos taurus]" 58.00 100 100 100 1e-30 - PIR TIBO "basic proteinase inhibitor precursor - bovine" 58.00 100 100 100 1e-30 - PRF 1405218A "aprotinin analog" 101.75 57 100 100 4e-30 - PRF 681071A "inhibitor,basic pancreatic trypsin" 100.00 58 100 100 1e-30 - PRF 1405218D "aprotinin analog" 98.31 59 100 100 1e-30 - PRF 1510193A BPTI 58.00 100 98 100 5e-30 - REF NP_001001554.1 "trypsin inhibitor precursor [Bostaurus]" 58.00 100 100 100 1e-30 - SWISS-PROT P00974 "BPT1_BOVIN Pancreatic trypsin inhibitorprecursor (Basic protease inhibitor) (BPI) (BPTI)(Aprotinin)" 58.00 100 100 100 1e-30 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Genus - _Species - _Strain - _Tissue - - $basic_pancreatic_trypsin_inhibitor cow ? Bos primigenius generic pancreas - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - - $basic_pancreatic_trypsin_inhibitor 'not available' - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - ? ? ? ? - - stop_ - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_condition_set_one - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 4.6 . na - temperature 341 . K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chem_shift_reference_par_set_one - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Chem_shift_units - _Chem_shift_value - - TSP H ppm 0 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_assignment_data_set_one - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_one - - stop_ - - _Sample_conditions_label $sample_condition_set_one - _Chem_shift_reference_set_label $chem_shift_reference_par_set_one - _Mol_system_component_name 'basic pancreatic trypsin inhibitor' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 3 ASP H H 8.49 . 1 - 2 3 ASP HA H 4.23 . 1 - 3 3 ASP HB2 H 2.79 . 1 - 4 3 ASP HB3 H 2.79 . 1 - 5 4 PHE H H 7.57 . 1 - 6 4 PHE HA H 4.63 . 1 - 7 4 PHE HB2 H 2.99 . 2 - 8 4 PHE HB3 H 3.34 . 2 - 9 4 PHE HD1 H 7.01 . 1 - 10 4 PHE HD2 H 7.01 . 1 - 11 4 PHE HE1 H 7.40 . 1 - 12 4 PHE HE2 H 7.40 . 1 - 13 4 PHE HZ H 7.06 . 1 - 14 5 CYS H H 7.37 . 1 - 15 5 CYS HA H 4.39 . 1 - 16 5 CYS HB2 H 2.75 . 2 - 17 5 CYS HB3 H 2.91 . 2 - 18 6 LEU H H 7.50 . 1 - 19 6 LEU HA H 4.52 . 1 - 20 6 LEU HB2 H 1.88 . 1 - 21 6 LEU HB3 H 1.88 . 1 - 22 6 LEU HG H 1.71 . 1 - 23 6 LEU HD1 H 0.88 . 2 - 24 6 LEU HD2 H 0.98 . 2 - 25 7 GLU H H 7.50 . 1 - 26 7 GLU HA H 4.61 . 1 - 27 7 GLU HB2 H 2.18 . 2 - 28 7 GLU HB3 H 2.27 . 2 - 29 7 GLU HG2 H 2.58 . 1 - 30 7 GLU HG3 H 2.58 . 1 - 31 8 PRO HA H 4.67 . 1 - 32 8 PRO HB2 H 1.88 . 2 - 33 8 PRO HB3 H 2.45 . 2 - 34 8 PRO HG2 H 2.12 . 1 - 35 8 PRO HG3 H 2.12 . 1 - 36 8 PRO HD2 H 3.98 . 2 - 37 8 PRO HD3 H 3.70 . 2 - 38 9 PRO HA H 3.77 . 1 - 39 9 PRO HB2 H 0.27 . 2 - 40 9 PRO HB3 H 0.14 . 2 - 41 9 PRO HG2 H 1.30 . 2 - 42 9 PRO HG3 H 0.19 . 2 - 43 9 PRO HD2 H 2.97 . 2 - 44 9 PRO HD3 H 3.18 . 2 - 45 10 TYR H H 7.64 . 1 - 46 10 TYR HA H 4.96 . 1 - 47 10 TYR HB2 H 2.95 . 1 - 48 10 TYR HB3 H 2.95 . 1 - 49 10 TYR HD1 H 7.34 . 1 - 50 10 TYR HD2 H 7.34 . 1 - 51 10 TYR HE1 H 7.10 . 1 - 52 10 TYR HE2 H 7.10 . 1 - 53 11 THR H H 8.74 . 1 - 54 11 THR HA H 4.55 . 1 - 55 11 THR HB H 4.07 . 1 - 56 11 THR HG2 H 1.40 . 1 - 57 12 GLY H H 7.00 . 1 - 58 12 GLY HA2 H 3.32 . 2 - 59 12 GLY HA3 H 3.97 . 2 - 60 14 CYS H H 8.54 . 1 - 61 14 CYS HA H 4.56 . 1 - 62 14 CYS HB2 H 2.81 . 2 - 63 14 CYS HB3 H 3.48 . 2 - 64 15 LYS H H 7.83 . 1 - 65 15 LYS HA H 4.45 . 1 - 66 15 LYS HB2 H 1.59 . 2 - 67 15 LYS HB3 H 2.08 . 2 - 68 15 LYS HG2 H 1.31 . 2 - 69 15 LYS HG3 H 1.41 . 2 - 70 16 ALA H H 8.17 . 1 - 71 16 ALA HA H 4.33 . 1 - 72 16 ALA HB H 1.18 . 1 - 73 17 ARG H H 7.95 . 1 - 74 17 ARG HA H 4.33 . 1 - 75 17 ARG HB2 H 1.63 . 1 - 76 17 ARG HB3 H 1.63 . 1 - 77 18 ILE H H 8.04 . 1 - 78 18 ILE HA H 4.24 . 1 - 79 18 ILE HB H 1.90 . 1 - 80 18 ILE HG12 H 1.07 . 1 - 81 18 ILE HG13 H 1.07 . 1 - 82 18 ILE HG2 H 0.97 . 1 - 83 18 ILE HD1 H 0.73 . 1 - 84 19 ILE H H 8.46 . 1 - 85 19 ILE HA H 4.35 . 1 - 86 19 ILE HB H 1.96 . 1 - 87 19 ILE HG12 H 1.46 . 1 - 88 19 ILE HG13 H 1.46 . 1 - 89 19 ILE HG2 H 0.74 . 1 - 90 19 ILE HD1 H 0.73 . 1 - 91 20 ARG H H 8.33 . 1 - 92 20 ARG HA H 4.72 . 1 - 93 20 ARG HB2 H 0.86 . 2 - 94 20 ARG HB3 H 1.83 . 2 - 95 20 ARG HG2 H 1.37 . 2 - 96 20 ARG HG3 H 1.72 . 2 - 97 20 ARG HD2 H 3.08 . 2 - 98 20 ARG HD3 H 3.48 . 2 - 99 20 ARG HE H 7.37 . 1 - 100 21 TYR H H 9.10 . 1 - 101 21 TYR HA H 5.71 . 1 - 102 21 TYR HB2 H 2.72 . 1 - 103 21 TYR HB3 H 2.72 . 1 - 104 21 TYR HD1 H 6.74 . 1 - 105 21 TYR HD2 H 6.74 . 1 - 106 21 TYR HE1 H 6.79 . 1 - 107 21 TYR HE2 H 6.79 . 1 - 108 22 PHE H H 9.74 . 1 - 109 22 PHE HA H 5.30 . 1 - 110 22 PHE HB2 H 2.85 . 2 - 111 22 PHE HB3 H 2.96 . 2 - 112 22 PHE HD1 H 7.16 . 3 - 113 22 PHE HD2 H 7.27 . 3 - 114 22 PHE HE1 H 6.98 . 3 - 115 22 PHE HE2 H 7.07 . 3 - 116 22 PHE HZ H 7.31 . 1 - 117 23 TYR H H 10.46 . 1 - 118 23 TYR HA H 4.32 . 1 - 119 23 TYR HB2 H 2.74 . 2 - 120 23 TYR HB3 H 3.49 . 2 - 121 23 TYR HD1 H 7.19 . 1 - 122 23 TYR HD2 H 7.19 . 1 - 123 23 TYR HE1 H 6.35 . 1 - 124 23 TYR HE2 H 6.35 . 1 - 125 24 ASN H H 7.78 . 1 - 126 24 ASN HA H 4.65 . 1 - 127 24 ASN HB2 H 2.18 . 2 - 128 24 ASN HB3 H 2.86 . 2 - 129 24 ASN HD21 H 6.96 . 2 - 130 24 ASN HD22 H 7.79 . 2 - 131 25 ALA H H 8.59 . 1 - 132 25 ALA HA H 3.81 . 1 - 133 25 ALA HB H 1.58 . 1 - 134 26 LYS H H 7.82 . 1 - 135 26 LYS HA H 4.11 . 1 - 136 26 LYS HB2 H 1.89 . 1 - 137 26 LYS HB3 H 1.89 . 1 - 138 27 ALA H H 6.77 . 1 - 139 27 ALA HA H 4.35 . 1 - 140 27 ALA HB H 1.20 . 1 - 141 28 GLY H H 8.07 . 1 - 142 28 GLY HA2 H 3.64 . 2 - 143 28 GLY HA3 H 3.95 . 2 - 144 29 LEU H H 6.76 . 1 - 145 29 LEU HA H 4.73 . 1 - 146 29 LEU HB2 H 1.45 . 2 - 147 29 LEU HB3 H 1.69 . 2 - 148 29 LEU HG H 1.44 . 1 - 149 29 LEU HD1 H 0.78 . 2 - 150 29 LEU HD2 H 0.87 . 2 - 151 30 CYS H H 8.23 . 1 - 152 30 CYS HA H 5.58 . 1 - 153 30 CYS HB2 H 2.71 . 2 - 154 30 CYS HB3 H 3.63 . 2 - 155 31 GLN H H 8.74 . 1 - 156 31 GLN HA H 4.87 . 1 - 157 31 GLN HB2 H 1.77 . 2 - 158 31 GLN HB3 H 2.16 . 2 - 159 31 GLN HG2 H 1.83 . 2 - 160 31 GLN HG3 H 2.02 . 2 - 161 31 GLN HE21 H 7.22 . 2 - 162 31 GLN HE22 H 7.30 . 2 - 163 32 THR H H 7.94 . 1 - 164 32 THR HA H 5.24 . 1 - 165 32 THR HB H 4.04 . 1 - 166 32 THR HG2 H 0.62 . 1 - 167 33 PHE H H 9.32 . 1 - 168 33 PHE HA H 4.91 . 1 - 169 33 PHE HB2 H 2.98 . 2 - 170 33 PHE HB3 H 3.13 . 2 - 171 33 PHE HD1 H 7.13 . 1 - 172 33 PHE HD2 H 7.13 . 1 - 173 33 PHE HE1 H 7.20 . 1 - 174 33 PHE HE2 H 7.20 . 1 - 175 33 PHE HZ H 7.33 . 1 - 176 34 VAL H H 8.17 . 1 - 177 34 VAL HA H 3.98 . 1 - 178 34 VAL HB H 1.96 . 1 - 179 34 VAL HG1 H 0.73 . 2 - 180 34 VAL HG2 H 0.83 . 2 - 181 35 TYR H H 9.26 . 1 - 182 35 TYR HA H 4.90 . 1 - 183 35 TYR HB2 H 2.52 . 2 - 184 35 TYR HB3 H 2.64 . 2 - 185 35 TYR HE1 H 6.83 . 1 - 186 35 TYR HE2 H 6.83 . 1 - 187 36 GLY H H 8.49 . 1 - 188 36 GLY HA2 H 3.28 . 2 - 189 36 GLY HA3 H 4.33 . 2 - 190 37 GLY HA2 H 2.92 . 2 - 191 37 GLY HA3 H 4.24 . 2 - 192 38 CYS H H 7.74 . 1 - 193 38 CYS HA H 4.97 . 1 - 194 38 CYS HB2 H 3.15 . 2 - 195 38 CYS HB3 H 3.80 . 2 - 196 39 ARG H H 8.92 . 1 - 197 39 ARG HA H 3.95 . 1 - 198 39 ARG HB2 H 2.26 . 1 - 199 39 ARG HB3 H 2.26 . 1 - 200 40 ALA H H 7.30 . 1 - 201 40 ALA HA H 4.13 . 1 - 202 40 ALA HB H 1.23 . 1 - 203 41 LYS H H 8.22 . 1 - 204 41 LYS HA H 4.49 . 1 - 205 41 LYS HB2 H 1.67 . 2 - 206 41 LYS HB3 H 2.26 . 2 - 207 41 LYS HG2 H 1.32 . 2 - 208 41 LYS HG3 H 1.49 . 2 - 209 42 ARG H H 8.15 . 1 - 210 42 ARG HA H 3.73 . 1 - 211 42 ARG HB2 H 0.53 . 2 - 212 42 ARG HB3 H 1.18 . 2 - 213 42 ARG HG2 H 1.22 . 2 - 214 42 ARG HG3 H 1.48 . 2 - 215 42 ARG HD2 H 2.76 . 2 - 216 42 ARG HD3 H 2.86 . 2 - 217 42 ARG HE H 6.80 . 1 - 218 43 ASN H H 7.22 . 1 - 219 43 ASN HA H 5.03 . 1 - 220 43 ASN HB2 H 3.28 . 2 - 221 43 ASN HB3 H 3.34 . 2 - 222 43 ASN HD21 H 7.77 . 2 - 223 43 ASN HD22 H 7.97 . 2 - 224 44 ASN H H 6.73 . 1 - 225 44 ASN HA H 4.90 . 1 - 226 44 ASN HB2 H 2.54 . 2 - 227 44 ASN HB3 H 2.80 . 2 - 228 45 PHE H H 9.85 . 1 - 229 45 PHE HA H 5.16 . 1 - 230 45 PHE HB2 H 2.80 . 2 - 231 45 PHE HB3 H 3.41 . 2 - 232 45 PHE HD1 H 7.39 . 1 - 233 45 PHE HD2 H 7.39 . 1 - 234 45 PHE HE1 H 7.87 . 1 - 235 45 PHE HE2 H 7.87 . 1 - 236 45 PHE HZ H 7.62 . 1 - 237 46 LYS H H 9.71 . 1 - 238 46 LYS HA H 4.37 . 1 - 239 46 LYS HB2 H 0.95 . 2 - 240 46 LYS HB3 H 2.01 . 2 - 241 47 SER H H 7.46 . 1 - 242 47 SER HA H 4.60 . 1 - 243 47 SER HB2 H 3.90 . 2 - 244 47 SER HB3 H 4.16 . 2 - 245 48 ALA H H 8.03 . 1 - 246 48 ALA HA H 3.17 . 1 - 247 48 ALA HB H 1.05 . 1 - 248 49 GLU H H 8.48 . 1 - 249 49 GLU HA H 3.89 . 1 - 250 49 GLU HB2 H 1.77 . 2 - 251 49 GLU HB3 H 2.02 . 2 - 252 49 GLU HG2 H 2.23 . 2 - 253 49 GLU HG3 H 2.36 . 2 - 254 50 ASP H H 7.72 . 1 - 255 50 ASP HA H 4.31 . 1 - 256 50 ASP HB2 H 2.73 . 1 - 257 50 ASP HB3 H 2.73 . 1 - 258 51 CYS H H 6.95 . 1 - 259 51 CYS HA H 1.81 . 1 - 260 51 CYS HB2 H 2.90 . 2 - 261 51 CYS HB3 H 3.15 . 2 - 262 52 MET H H 8.50 . 1 - 263 52 MET HA H 4.12 . 1 - 264 52 MET HB2 H 2.00 . 2 - 265 52 MET HB3 H 2.06 . 2 - 266 52 MET HG2 H 2.70 . 1 - 267 52 MET HG3 H 2.70 . 1 - 268 52 MET HE H 2.16 . 1 - 269 53 ARG H H 8.25 . 1 - 270 53 ARG HA H 4.02 . 1 - 271 53 ARG HB2 H 1.61 . 1 - 272 53 ARG HB3 H 1.61 . 1 - 273 54 THR H H 7.38 . 1 - 274 54 THR HA H 4.10 . 1 - 275 54 THR HB H 3.95 . 1 - 276 54 THR HG2 H 1.59 . 1 - 277 55 CYS H H 8.09 . 1 - 278 55 CYS HA H 4.63 . 1 - 279 55 CYS HB2 H 1.98 . 2 - 280 55 CYS HB3 H 2.23 . 2 - 281 56 GLY H H 7.82 . 1 - 282 56 GLY HA2 H 3.90 . 1 - 283 56 GLY HA3 H 3.90 . 1 - 284 57 GLY H H 7.98 . 1 - 285 57 GLY HA2 H 3.87 . 2 - 286 57 GLY HA3 H 4.01 . 2 - 287 58 ALA H H 7.72 . 1 - 288 58 ALA HA H 4.09 . 1 - 289 58 ALA HB H 1.32 . 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr4509.str.corr b/train_model/shifts/bmr4509.str.corr deleted file mode 100644 index 04fbf8d..0000000 --- a/train_model/shifts/bmr4509.str.corr +++ /dev/null @@ -1,737 +0,0 @@ -data_4509 - -#Corrected using PDB structure: 1AB1_ -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 20 G HA 3.27 4.01 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.05 N/A N/A N/A N/A -0.07 -# -#bmr4509.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr4509.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.05 N/A N/A N/A N/A +/-0.08 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.811 N/A N/A N/A N/A 0.777 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.170 N/A N/A N/A N/A 0.254 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Automated 2D NOESY Assignment and Structure Calculation of crambin(S22/I25) with - Self-Correcting Distance Geometry Based NOAH/DIAMOND Programs -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Xu Y. . . - 2 Wu J. . . - 3 Gorenstein D. . . - 4 Braun W. . . - - stop_ - - _BMRB_accession_number 4509 - _BMRB_flat_file_name bmr4509.str - _Entry_type new - _Submission_date 1999-10-08 - _Accession_date 1999-12-06 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 206 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Automated 2D NOESY assignment and structure calculation of Crambin(S22/I25) with - the self-correcting distance geometry based NOAH/DIAMOD programs -; - _Citation_status published - _Citation_type Journal - _MEDLINE_UI_code 99106048 - _PubMed_ID 9887292 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Xu Y. . . - 2 Wu J. . . - 3 Gorenstein D. . . - 4 Braun W. . . - - stop_ - - _Journal_abbreviation 'J. Magn. Reson.' - _Journal_name_full . - _Journal_volume 136 - _Page_first 76 - _Page_last 85 - _Year 1999 - - loop_ - _Keyword - - crambin - "crambe abyssinica" - "plant seed protein" - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_system-crambin - _Saveframe_category molecular_system - - _Mol_system_name crambin - _Abbreviation_common crambin - - loop_ - _Mol_system_component_name - _Mol_label - - crambin $crambin - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'not reported' - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1AB1 "Si Form Crambin" . - PDB 1CXR "A Chain A, Automated 2d Noesy Assignment And Structure Calculation Of Crambin(S22I25) WITH SELF-Correcting Distance Geometry Based NoahDIAMOD PROGRAMS" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_crambin - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common crambin - _Abbreviation_common crambin - _Mol_thiol_state 'not reported' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 46 - _Mol_residue_sequence -; -TTCCPSIVARSNFNVCRLPG -TSEAICATYTGCIIIPGATC -PGDYAN -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 THR 2 THR 3 CYS 4 CYS 5 PRO - 6 SER 7 ILE 8 VAL 9 ALA 10 ARG - 11 SER 12 ASN 13 PHE 14 ASN 15 VAL - 16 CYS 17 ARG 18 LEU 19 PRO 20 GLY - 21 THR 22 SER 23 GLU 24 ALA 25 ILE - 26 CYS 27 ALA 28 THR 29 TYR 30 THR - 31 GLY 32 CYS 33 ILE 34 ILE 35 ILE - 36 PRO 37 GLY 38 ALA 39 THR 40 CYS - 41 PRO 42 GLY 43 ASP 44 TYR 45 ALA - 46 ASN - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1AB1 "Si Form Crambin" 100.00 46 100 100 6e-22 - PDB 1CXR "A Chain A, Automated 2d Noesy Assignment AndStructure Calculation Of Crambin(S22I25) WITHSELF-Correcting Distance Geometry Based NoahDIAMODPROGRAMS" 100.00 46 100 100 2e-21 - PDB 1CRN Crambin 100.00 46 98 98 2e-21 - PIR KECX "crambin - Abyssinian crambe" 100.00 46 98 98 2e-21 - PIR S52545 "thionin variant Thi2Ca1 - Abyssiniancrambe" 33.82 136 100 100 6e-22 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $crambin "Abyssinian crambe" 3271 Eukaryota Viridiplantae Crambe abyssinica - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $crambin ? . . . . . - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details -; -(SER/ILE) -; - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $crambin 2.5 mM . - acetone 75 % [U-2H] - H2O 20 % . - D2O 5 % . - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_NOAH - _Saveframe_category software - - _Name NOAH - _Version 1.0 - - loop_ - _Task - - "STRUCTURE SOLUTION" - - stop_ - - _Details "C.MUMENTHALER, Y.XU, W.BRAUN" - -save_ - - -save_DIAMOD - _Saveframe_category software - - _Name DIAMOD - _Version 1.0 - - loop_ - _Task - - "STRUCTURE SOLUTION" - - stop_ - - _Details "P. GUNTERT, W. BRAUN, K. WUTHRICH" - -save_ - - -save_FANTOM - _Saveframe_category software - - _Name FANTOM - _Version 4.0 - - loop_ - _Task - - REFINEMENT - - stop_ - - _Details "TH.SCHAUMANN, W.BRAUN, K.WUTHRICH, R.FRACZKIEWICZ" - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model VXRS - _Field_strength 600 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Details -; -2D NOESY -DQF-COSY -2D TOCSY -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_cond_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 6.5 . n/a - temperature 298 . K - pressure 1 . atm - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chem_shift_ref - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - _Indirect_shift_ratio_citation_label - - . H 1 . . . . . . . . . . - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_set_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_cond_1 - _Chem_shift_reference_set_label $chem_shift_ref - _Mol_system_component_name crambin - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 THR HA H 4.22 . . - 2 1 THR HB H 4.12 . . - 3 1 THR HG2 H 1.13 . . - 4 2 THR H H 8.62 . . - 5 2 THR HA H 5.22 . . - 6 2 THR HB H 3.73 . . - 7 2 THR HG2 H 0.87 . . - 8 3 CYS H H 9.08 . . - 9 3 CYS HA H 5.00 . . - 10 3 CYS HB2 H 2.54 . . - 11 3 CYS HB3 H 4.60 . . - 12 4 CYS H H 9.04 . . - 13 4 CYS HA H 5.43 . . - 14 4 CYS HB2 H 2.90 . . - 15 5 PRO HB2 H 2.02 . . - 16 5 PRO HB3 H 1.93 . . - 17 5 PRO HG2 H 2.89 . . - 18 5 PRO HD2 H 4.00 . . - 19 5 PRO HD3 H 3.79 . . - 20 6 SER H H 7.00 . . - 21 6 SER HA H 4.78 . . - 22 6 SER HB2 H 4.03 . . - 23 7 ILE H H 9.23 . . - 24 7 ILE HA H 4.12 . . - 25 7 ILE HB H 1.98 . . - 26 7 ILE HG2 H 1.04 . . - 27 7 ILE HG12 H 1.72 . . - 28 7 ILE HG13 H 1.34 . . - 29 7 ILE HD1 H 0.97 . . - 30 8 VAL H H 7.68 . . - 31 8 VAL HA H 3.77 . . - 32 8 VAL HB H 2.04 . . - 33 8 VAL HG1 H 1.08 . . - 34 8 VAL HG2 H 0.99 . . - 35 9 ALA H H 8.08 . . - 36 9 ALA HA H 4.49 . . - 37 9 ALA HB H 1.70 . . - 38 10 ARG H H 7.79 . . - 39 10 ARG HA H 4.61 . . - 40 10 ARG HB2 H 2.03 . . - 41 10 ARG HB3 H 1.71 . . - 42 10 ARG HD2 H 3.43 . . - 43 10 ARG HE H 9.69 . . - 44 10 ARG HH11 H 6.64 . . - 45 10 ARG HH12 H 6.64 . . - 46 10 ARG HH21 H 7.06 . . - 47 10 ARG HH22 H 7.06 . . - 48 11 SER H H 8.41 . . - 49 11 SER HA H 4.06 . . - 50 11 SER HB2 H 4.09 . . - 51 12 ASN H H 8.57 . . - 52 12 ASN HA H 4.54 . . - 53 12 ASN HB2 H 3.18 . . - 54 12 ASN HB3 H 2.71 . . - 55 12 ASN HD21 H 6.72 . . - 56 12 ASN HD22 H 7.55 . . - 57 13 PHE H H 9.30 . . - 58 13 PHE HA H 3.96 . . - 59 13 PHE HB2 H 3.83 . . - 60 13 PHE HB3 H 3.56 . . - 61 13 PHE HD1 H 7.22 . . - 62 13 PHE HE1 H 7.46 . . - 63 13 PHE HZ H 7.33 . . - 64 14 ASN H H 8.75 . . - 65 14 ASN HB2 H 2.77 . . - 66 14 ASN HB3 H 3.31 . . - 67 14 ASN HD21 H 7.06 . . - 68 14 ASN HD22 H 7.82 . . - 69 15 VAL H H 8.25 . . - 70 15 VAL HA H 3.70 . . - 71 15 VAL HB H 2.23 . . - 72 15 VAL HG1 H 1.16 . . - 73 15 VAL HG2 H 0.99 . . - 74 16 CYS H H 9.30 . . - 75 16 CYS HA H 3.82 . . - 76 16 CYS HB2 H 2.60 . . - 77 16 CYS HB3 H 2.46 . . - 78 17 ARG H H 7.72 . . - 79 17 ARG HA H 4.06 . . - 80 17 ARG HB2 H 1.85 . . - 81 17 ARG HB3 H 1.70 . . - 82 17 ARG HG2 H 1.27 . . - 83 17 ARG HG3 H 1.27 . . - 84 17 ARG HD2 H 3.25 . . - 85 17 ARG HD3 H 2.60 . . - 86 17 ARG HE H 7.42 . . - 87 18 LEU H H 7.64 . . - 88 18 LEU HA H 4.21 . . - 89 18 LEU HB2 H 2.08 . . - 90 18 LEU HB3 H 1.64 . . - 91 18 LEU HD1 H 1.01 . . - 92 18 LEU HD2 H 0.93 . . - 93 19 PRO HD2 H 4.07 . . - 94 19 PRO HD3 H 3.96 . . - 95 20 GLY H H 8.20 . . - 96 20 GLY HA2 H 3.49 . . - 97 20 GLY HA3 H 3.17 . . - 98 21 THR H H 6.93 . . - 99 21 THR HA H 4.03 . . - 100 21 THR HB H 3.86 . . - 101 21 THR HG2 H 1.34 . . - 102 22 SER H H 8.20 . . - 103 22 SER HA H 4.06 . . - 104 22 SER HB2 H 3.54 . . - 105 23 GLU H H 9.69 . . - 106 23 GLU HA H 3.42 . . - 107 23 GLU HB2 H 2.02 . . - 108 23 GLU HB3 H 1.77 . . - 109 23 GLU HG2 H 2.89 . . - 110 23 GLU HG3 H 2.88 . . - 111 24 ALA H H 8.60 . . - 112 24 ALA HA H 4.10 . . - 113 24 ALA HB H 1.47 . . - 114 25 ILE H H 7.44 . . - 115 25 ILE HA H 3.79 . . - 116 25 ILE HB H 2.05 . . - 117 25 ILE HG2 H 0.82 . . - 118 25 ILE HG12 H 1.18 . . - 119 25 ILE HG13 H 1.10 . . - 120 26 CYS H H 8.33 . . - 121 26 CYS HA H 4.67 . . - 122 26 CYS HB2 H 2.77 . . - 123 26 CYS HB3 H 2.49 . . - 124 27 ALA H H 9.43 . . - 125 27 ALA HA H 4.11 . . - 126 27 ALA HB H 1.56 . . - 127 28 THR H H 7.68 . . - 128 28 THR HA H 3.99 . . - 129 28 THR HG2 H 1.13 . . - 130 29 TYR H H 7.92 . . - 131 29 TYR HA H 4.43 . . - 132 29 TYR HB2 H 3.24 . . - 133 29 TYR HB3 H 3.05 . . - 134 29 TYR HD1 H 7.25 . . - 135 29 TYR HE1 H 6.76 . . - 136 30 THR H H 7.59 . . - 137 30 THR HA H 4.64 . . - 138 30 THR HB H 4.74 . . - 139 30 THR HG2 H 1.43 . . - 140 31 GLY H H 8.04 . . - 141 31 GLY HA2 H 3.96 . . - 142 31 GLY HA3 H 3.56 . . - 143 32 CYS H H 7.76 . . - 144 32 CYS HA H 5.19 . . - 145 32 CYS HB2 H 2.87 . . - 146 32 CYS HB3 H 2.50 . . - 147 33 ILE H H 9.05 . . - 148 33 ILE HA H 4.77 . . - 149 33 ILE HB H 1.62 . . - 150 33 ILE HG2 H 0.61 . . - 151 33 ILE HG12 H 1.09 . . - 152 33 ILE HG13 H 0.82 . . - 153 33 ILE HD1 H 0.16 . . - 154 34 ILE H H 8.16 . . - 155 34 ILE HA H 4.74 . . - 156 34 ILE HB H 1.64 . . - 157 34 ILE HG2 H 0.78 . . - 158 34 ILE HG12 H 1.37 . . - 159 34 ILE HG13 H 1.10 . . - 160 35 ILE H H 8.49 . . - 161 35 ILE HA H 5.00 . . - 162 35 ILE HB H 2.04 . . - 163 35 ILE HG2 H 0.82 . . - 164 35 ILE HG12 H 1.47 . . - 165 35 ILE HG13 H 0.96 . . - 166 35 ILE HD1 H 0.77 . . - 167 36 PRO HA H 4.60 . . - 168 36 PRO HD2 H 3.79 . . - 169 37 GLY H H 7.96 . . - 170 37 GLY HA2 H 4.08 . . - 171 38 ALA H H 8.47 . . - 172 38 ALA HB H 1.45 . . - 173 39 THR H H 7.72 . . - 174 39 THR HA H 4.55 . . - 175 39 THR HB H 3.96 . . - 176 39 THR HG2 H 1.19 . . - 177 40 CYS H H 8.76 . . - 178 40 CYS HA H 4.88 . . - 179 40 CYS HB2 H 2.63 . . - 180 40 CYS HB3 H 3.45 . . - 181 41 PRO HA H 4.61 . . - 182 41 PRO HB2 H 2.42 . . - 183 41 PRO HB3 H 2.23 . . - 184 41 PRO HD2 H 3.81 . . - 185 41 PRO HD3 H 3.68 . . - 186 42 GLY H H 8.84 . . - 187 42 GLY HA2 H 3.85 . . - 188 43 ASP H H 8.39 . . - 189 43 ASP HA H 4.68 . . - 190 43 ASP HB2 H 3.04 . . - 191 43 ASP HB3 H 2.85 . . - 192 44 TYR H H 8.11 . . - 193 44 TYR HA H 4.47 . . - 194 44 TYR HB2 H 2.41 . . - 195 44 TYR HB3 H 2.95 . . - 196 44 TYR HD1 H 6.83 . . - 197 44 TYR HE1 H 6.92 . . - 198 45 ALA H H 7.67 . . - 199 45 ALA HA H 4.49 . . - 200 45 ALA HB H 1.37 . . - 201 46 ASN H H 8.08 . . - 202 46 ASN HA H 4.68 . . - 203 46 ASN HB2 H 2.55 . . - 204 46 ASN HB3 H 1.91 . . - 205 46 ASN HD21 H 6.70 . . - 206 46 ASN HD22 H 6.99 . . - - stop_ - -save_ - diff --git a/train_model/shifts/bmr4568.str.corr b/train_model/shifts/bmr4568.str.corr deleted file mode 100644 index 174614c..0000000 --- a/train_model/shifts/bmr4568.str.corr +++ /dev/null @@ -1,1706 +0,0 @@ -data_4568 - -#Corrected using PDB structure: 1J3FA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 17 V HA 3.67 2.73 -# 61 L HA 4.00 2.85 -# 79 K HA 4.15 2.00 -# -#After reference correction, the following residues still -#have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 1 V C 180.59 173.02 -#124 G C 176.85 170.29 -#150 G C 178.21 172.61 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -#153 G H 7.39 5.38 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.11 0.93 -0.22 0.79 -0.79 0.05 -# -#bmr4568.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr4568.str file): -#HA CA CB CO N HN -#N/A +0.36 +0.36 +0.79 -0.79 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 +/-0.15 +/-0.09 +/-0.20 +/-0.27 +/-0.04 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.623 0.951 0.998 0.223 0.843 0.488 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.154 0.924 0.494 1.213 1.615 0.264 -# -#*Note: CA and CB offsets differences were greater than 0.5ppm, -# Please check for possible misassignment or deuterate effects - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Native and non-native secondary structure and dynamics in the pH 4 -intermediate of apomyoglobin -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Eliezer David . . - 2 Chung John . . - 3 Dyson Jane . . - 4 Wright Peter E. . - - stop_ - - _BMRB_accession_number 4568 - _BMRB_flat_file_name bmr4568.str - _Entry_type new - _Submission_date 2000-01-04 - _Accession_date 2000-01-05 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 286 - '13C chemical shifts' 429 - '15N chemical shifts' 149 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Native and non-native secondary structure and dynamics in the pH 4 -intermediate of apomyoglobin -; - _Citation_status submitted - _Citation_type journal - _MEDLINE_UI_code . - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Eliezer David . . - 2 Chung John . . - 3 Dyson Jane . . - 4 Wright Peter E. . - - stop_ - - _Journal_abbreviation Biochemistry - _Journal_name_full Biochemistry - _Journal_volume ? - _Page_first ? - _Page_last ? - _Year ? - - loop_ - _Keyword - - "equilibrium folding intermediate" - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_apoMb - _Saveframe_category molecular_system - - _Mol_system_name apomyoglobin - _Abbreviation_common apoMb - - loop_ - _Mol_system_component_name - _Mol_label - - apoMb $apoMb - - stop_ - - _System_physical_state 'molten globule' - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'not present' - - loop_ - _Biological_function - - "oxygen storage" - - stop_ - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 104M "Sperm Whale Myoglobin N-Butyl Isocyanide At Ph 7.0" . - PDB 2MB5 "Myoglobin (Carbonmonoxymyoglobin) (Neutron Study)" . - PDB 1EBC "A Chain A, Sperm Whale Met-Myoglobin:cyanide Complex" . - PDB 1SWM "Myoglobin (Ferric) Complexed With Azide" . - PDB 2MYC "Myoglobin (N-Butyl Isocyanide, Ph 7.0)" . - PDB 2MYD "Myoglobin (N-Propyl Isocyanide, Ph 7.0)" . - PDB 2CMM "Myoglobin (Cyano,Met) Reconstituted With Iron (Iii) Complexes Of Porphyrin" . - PDB 1IOP "Incorporation Of A Hemin With The Shortest Acid Side-Chains Into Myoglobin" . - PDB 2MYB "Myoglobin (Methyl Isocyanide, Ph 7.0)" . - PDB 1VXB "Native Sperm Whale Myoglobin" . - PDB 1MBI "Myoglobin (Ferric) Complex With Imidazole" . - PDB 1SPE "Sperm Whale Native Co Myoglobin At Ph 4.0, Temp 4c" . - PDB 2MYA "Myoglobin (Ethyl Isocyanide, Ph 7.0)" . - PDB 1VXA "Native Sperm Whale Myoglobin" . - PDB 1CQ2 "A Chain A, Neutron Struture Of Fully Deuterated Sperm Whale Myoglobin At 2.0 Angstrom" . - PDB 105M "Sperm Whale Myoglobin N-Butyl Isocyanide At Ph 9.0" . - PDB 1MYF "Myoglobin (Fe Ii, Carbonmonoxy) (Nmr, 12 Structures)" . - PDB 1BVD "Structure Of A Biliverdin Apomyoglobin Complex (Form B) At 98 K" . - PDB 4MBN "Myoglobin (Met)" . - PDB 5MBN "Myoglobin (Deoxy)" . - PDB 1MBN "Myoglobin (Ferric Iron - Metmyoglobin)" . - PDB 1A6K "Aquomet-Myoglobin, Atomic Resolution" . - PDB 1A6N "Deoxy-Myoglobin, Atomic Resolution" . - PDB 1A6M "Oxy-Myoglobin, Atomic Resolution" . - PDB 1DUK "A Chain A, Wild-Type Recombinant Sperm Whale Metaquomyoglobin" . - PDB 1F6H "A Chain A, Combined Rietveld And Stereochemical Restraint Refinement Of A Protein" . - PDB 1BZR "A Chain A, Atomic Resolution Crystal Structure Analysis Of Native Deoxy And Co Myoglobin From Sperm Whale At Room Temperature" . - PDB 1BZP "A Chain A, Atomic Resolution Crystal Structure Analysis Of Native Deoxy And Co Myoglobin From Sperm Whale At Room Temperature" . - PDB 1BZ6 "A Chain A, Atomic Resolution Crystal Structure Aquomet-Myoglobin From Sperm Whale At Room Temperature" . - PDB 1MBD "Myoglobin (Deoxy, pH 8.4)" . - PDB 1BVC "Structure Of A Biliverdin Apomyoglobin Complex (Form D) At 118 K" . - PDB 1MBC "Myoglobin (Fe II, Carbonmonoxy, 260 Degrees K)" . - PDB 1MBO "Myoglobin (Oxy, pH 8.4)" . - PDB 1YOH "Cobalt Myoglobin (Met)" . - PDB 1YOI "Cobalt Myoglobin (Oxy)" . - PDB 1YOG "Cobalt Myoglobin (Deoxy)" . - PDB 2MYE "Myoglobin (Ethyl Isocyanide, Ph " . - PDB 1AJG "Carbonmonoxy Myoglobin At 40 K" . - PDB 1AJH "Photoproduct Of Carbonmonoxy Myoglobin At 40 K" . - PDB 1VXE "Native Sperm Whale Myoglobin" . - PDB 1VXH "Native Sperm Whale Myoglobin" . - PDB 1HJT "Sperm Whale Myoglobin (Ferrous, Nitric Oxide Bound)" . - PDB 1VXC "Native Sperm Whale Myoglobin" . - PDB 1VXF "Native Sperm Whale Myoglobin" . - PDB 1VXD "Native Sperm Whale Myoglobin" . - PDB 1VXG "Native Sperm Whale Myoglobin" . - PDB 2MGL "Myoglobin (Deoxy) Mutant With Initiator Met And Asp 122 Replaced By Asn (Met,D122n)" . - PDB 112M "Sperm Whale Myoglobin D122n N-Propyl Isocyanide At Ph 9.0" . - PDB 2MGK "Myoglobin (Carbonmonoxy) Mutant With Initiator Met And Asp 122 Replaced By Asn (Met,D122n)" . - PDB 1A6G "Carbonmonoxy-Myoglobin, Atomic Resolution" . - PDB 1DUO "A Chain A, Sperm Whale Metaquomyoglobin Proximal Histidine Mutant H93g With 1-Methylimidazole As Proximal Ligand." . - PDB 1DTM "A Chain A, Crystal Structure Of The Sperm-Whale Myoglobin Mutant H93g Complexed With 4-Methylimidazole, Metaquo Form" . - PDB 1IRC "Cysteine Rich Intestinal Protein" . - PDB 2MGM "Myoglobin (Oxy) Mutant With Initiator Met And Asp 122 Replaced By Asn (Met,D122n)" . - PDB 111M "Sperm Whale Myoglobin D112n N-Butyl Isocyanide At Ph 9.0" . - PDB 109M "Sperm Whale Myoglobin D122n Ethyl Isocyanide At Ph 9.0" . - PDB 110M "Sperm Whale Myoglobin D122n Methyl Isocyanide At Ph 9.0" . - PDB 1TES "Oxygen Binding Muscle Protein" . - PDB 2MBW "Recombinant Sperm Whale Myoglobin (Met)" . - PDB 1ABS "Photolysed Carbonmonoxy-Myoglobin At 20 K" . - PDB 1CH9 "A Chain A, Recombinant Sperm Whale Myoglobin H97q Mutant (Met)" . - PDB 101M "Sperm Whale Myoglobin F46v N-Butyl Isocyanide At Ph 9.0" . - PDB 1MTK "Mol_id: 1; Molecule: Myoglobin; Chain: Null; Engineered: Yes; Mutation: Initiator Met, Phe 46 Replaced By Val And Asp 122 Replaced By Asn (Ins(Met 0), F46v, D122n); Other_details: Ferric" . - PDB 1MTJ "Mol_id: 1; Molecule: Myoglobin; Chain: Null; Engineered: Yes; Mutation: Initiator Met, Phe 46 Replaced By Val And Asp 122 Replaced By Asn (Ins(Met 0), F46v, D122n); Other_details: Deoxy" . - PDB 1CH1 "A Chain A, Recombinant Sperm Whale Myoglobin L89g Mutant (Met)" . - PDB 1MYM "Myoglobin (Carbonmonoxy) Mutant With Initiator Met, Asp 122 Replaced By Asn, And Phe 46 Replaced By Val (Ins(M-V1),D122n,F46v)" . - PDB 1MCY "Sperm Whale Myoglobin (Mutant With Initiator Met And With His 64 Replaced By Gln, Leu 29 Replaced By Phe" . - PDB 1CP0 "A Chain A, Recombinant Sperm Whale Myoglobin L104n Mutant (Met)" . - PDB 1MGN "Metmyoglobin Mutant With Initiator Met, Asp 122 Replaced By Asn, And His 64 Replaced By Tyr (Ins(M-V1),D122n,H64y)" . - PDB 1MTI "Mol_id: 1; Molecule: Myoglobin; Chain: Null; Engineered: Yes; Mutation: Initiator Met, Phe 46 Replaced By Leu And Asp 122 Replaced By Asn (Ins(Met 0), F46l, D122n); Other_details: Ferric" . - PDB 1LTW "Recombinant Sperm Whale Myoglobin 29w Mutant (Oxy)" . - PDB 1CH3 "A Chain A, Recombinant Sperm Whale Myoglobin L89w Mutant (Met)" . - PDB 1MLU "Myoglobin (Carbonmonoxy) Mutant With Initiator Met, His 64 Replaced By Gly, Val 68 Replaced By Ala, Asp 122 Replaced By Asn (M0,H64g,V68a,D122n)" . - PDB 2MGC "Myoglobin (Carbonmonoxy) Mutant With Initiator Met, His 64 Replaced By Leu, And Asp 122 Replaced By Asn (Met,H64l,D122n)" . - PDB 2MGD "Myoglobin (Deoxy) Mutant With Initiator Met, Asp 122 Replaced By Asn, And His 64 Replaced By Leu (Met,D122n,H64l)" . - PDB 2MGE "Myoglobin (Met) Mutant With Initiator Met, Asp 122 Replaced By Asn, And His 64 Replaced By Leu (Met,D122n,H64l)" . - PDB 2MGJ "Myoglobin (Met) Mutant With Initiator Met, Asp 122 Replaced By Asn, And His 64 Replaced By Val (Met,D122n,H64v)" . - PDB 1CH5 "A Chain A, Recombinant Sperm Whale Myoglobin H97v Mutant (Met)" . - PDB 2MGA "Myoglobin (Carbonmonoxy) Mutant With Initiator Met, His 64 Replaced By Gly, And Asp 122 Replaced By Asn (Met,H64g,D122n)" . - PDB 1MOB "Myoglobin (Deoxy) Mutant With Initiator Met, His 64 Replaced By Gly, Asp 122 Replaced By Asn (Ins(M0,H64g,D122n)" . - PDB 2MGB "Myoglobin (Met) Mutant With Initiator Met, His 64 Replaced By Gly, And Asp 122 Replaced By Asn (Met,H64g,D122n)" . - PDB 1MOD "Myoglobin (Deoxy) Mutant With Initiator Met, His 64 Replaced By Thr, Asp 122 Replaced By Asn (Ins(M0),H64t,D122n)" . - PDB 2MGI "Myoglobin (Met) Mutant With Initiator Met, Asp 122 Replaced By Asn, And His 64 Replaced By Thr (Met,D122n,H64t)" . - PDB 1MOC "Myoglobin (Carbonmonoxy) Mutant With Initiator Met, His 64 Replaced By Thr, Asp 122 Replaced By Asn (Ins(M0),H64t,D122n)" . - PDB 103M "Sperm Whale Myoglobin H64a N-Butyl Isocyanide At Ph 9.0" . - PDB 102M "Sperm Whale Myoglobin H64a Aquomet At Ph 9.0" . - PDB 1CH7 "A Chain A, Recombinant Sperm Whale Myoglobin H97f Mutant (Met)" . - PDB 1DTI "A Chain A, Recombinant Sperm Whale Myoglobin H97d, D122n Mutant (Met)" . - PDB 2MGH "Myoglobin (Met) Mutant With Initiator Met, His 64 Replaced By Gln, And Asp 122 Replaced By Asn (Met,H64q,D122n)" . - PDB 2MGG "Myoglobin (Deoxy) Mutant With Initiator Met And With Asp 122 Replaced By Asn And His 64 Replaced By Gln (Ins(M-V1,D122n,H64q)" . - PDB 2MGF "Myoglobin (Carbonmonoxy) Mutant With Initiator Met, Asp 122 Replaced By Asn, And His 64 Replaced By Gln (Met,D122n,H64q)" . - PDB 1CIO "A Chain A, Recombinant Sperm Whale Myoglobin I99v Mutant (Met)" . - PDB 1MLM "Myoglobin (Carbonmonoxy) Mutant With Initiator Met, Val 68 Replaced By Ile, Asp 122 Replaced By Asn (M0,V68i,D122n)" . - PDB 1MLO "Myoglobin (Met) Mutant With Initiator Met, Val 68 Replaced By Ile, Asp 122 Replaced By Asn (M0,V68i,D122n)" . - PDB 1MLN "Myoglobin (Deoxy) Mutant With Initiator Met, Val 68 Replaced By Ile, Asp 122 Replaced By Asn (M0,V68i,D122n)" . - PDB 1CO9 "A Chain A, Recombinant Sperm Whale Myoglobin L104v Mutant (Met)" . - PDB 1MLS "Myoglobin (Met) Mutant With Initiator Met, Val 68 Replaced By Leu, Asp 122 Replaced By Asn (M0,V68l,D122n)" . - PDB 1MLQ "Myoglobin (Carbonmonoxy) Mutant With Initiator Met, Val 68 Replaced By Leu, Asp 122 Replaced By Asn (Ins(M0),V68l,D122n)" . - PDB 1MLR "Myoglobin (Deoxy) Mutant With Initiator Met, Val 68 Replaced By Leu, Asp 122 Replaced By Asn (M0,V68l,D122n)" . - PDB 2SPO "Myoglobin (Met) Mutant With Initiator Met, Leu 29 Replaced By Val, And Asp 122 Replaced By Asn (Met,L29v,D122n)" . - PDB 1CP5 "A Chain A, Recombinant Sperm Whale Myoglobin L104f Mutant (Met)" . - PDB 1CH2 "A Chain A, Recombinant Sperm Whale Myoglobin L89f Mutant (Met)" . - PDB 1MLF "Myoglobin (Carbonmonoxy) Mutant With Initiator Met, Val 68 Replaced By Ala, Asp 122 Replaced By Asn (M0,V68a,D122n)" . - PDB 1MLH "Myoglobin (Met) Mutant With Initiator Met, Val 68 Replaced By Ala, Asp 122 Replaced By Asn (M0,V68a,D122n)" . - PDB 1MLG "Myoglobin (Deoxy) Mutant With Initiator Met, Val 68 Replaced By Ala, Asp 122 Replaced By Asn (M0,V68a,D122n)" . - PDB 2SPM "Myoglobin (Met) Mutant With Initiator Met, Asp 122 Replaced By Asn, And Leu 29 Replaced By Phe (Met,D122n,L29f)" . - PDB 2SPN "Myoglobin (Oxy) Mutant With Initiator Met, Leu 29 Replaced By Phe, And Asp 122 Replaced By Asn (Met,L29f,D122n)" . - PDB 1CPW "A Chain A, Recombinant Sperm Whale Myoglobin L104w Mutant (Met)" . - PDB 1DO7 "A Chain A, Carbonmonoxy-Myoglobin (Mutant L29w) Rebinding Structure After Photolysis At T" . - PDB 1DO4 "A Chain A, Carbonmonoxy-Myoglobin (Mutant L29w) After Photolysis At T" . - PDB 1DO3 "A Chain A, Carbonmonoxy-Myoglobin (Mutant L29w) After Photolysis At T>180k" . - PDB 1DO1 "A Chain A, Carbonmonoxy-Myoglobin Mutant L29w At 105k" . - PDB 108M "Sperm Whale Myoglobin V68f N-Butyl Isocyanide At Ph 7.0" . - PDB 107M "Sperm Whale Myoglobin V68f N-Butyl Isocyanide At Ph 9.0" . - PDB 1MLJ "Myoglobin (Carbonmonoxy) Mutant With Initiator Met, Val 68 Replaced By Phe, Asp 122 Replaced By Asn (M0,V68f,D122n)" . - PDB 106M "Sperm Whale Myoglobin V68f Ethyl Isocyanide At Ph 9.0" . - PDB 1MLK "Myoglobin (Deoxy) Mutant With Initiator Met, Val 68 Replaced By Phe, Asp 122 Replaced By Asn (M0,V68f,D122n)" . - PDB 1MLL "Myoglobin (Met) Mutant With Initiator Met, Val 68 Replaced By Phe, Asp 122 Replaced By Asn (M0,V68f,D122n)" . - PDB 1CIK "A Chain A, Recombinant Sperm Whale Myoglobin I99a Mutant (Met)" . - PDB 1CO8 "A Chain A, Recombinant Sperm Whale Myoglobin L104a Mutant (Met)" . - PDB 1MOA "Myoglobin (Deoxy) Mutant With Initiator Met, Leu 29 Replaced By Phe, Asp 122 Replaced By Asn (Ins(M0),L29f,D122n)" . - PDB 1JDO "Sperm Whale Myoglobin (Ferrous, Nitric Oxide Bound)" . - PDB 2SPL "Myoglobin (Carbonmonoxy) Mutant With Initiator Met, Asp 122 Replaced By Asn, And Leu 29 Replaced By Phe (Met,D122n,L29f)" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_apoMb - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common myoglobin - _Name_variant "sperm whale sequence" - _Abbreviation_common Mb - _Mol_thiol_state 'not present' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 153 - _Mol_residue_sequence -; -VLSEGEWQLVLHVWAKVEAD -VAGHGQDILIRLFKSHPETL -EKFDRFKHLKTEAEMKASED -LKKHGVTVLTALGAILKKKG -HHEAELKPLAQSHATKHKIP -IKYLEFISEAIIHVLHSRHP -GDFGADAQGAMNKALELFRK -DIAAKYKELGYQG -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 VAL 2 LEU 3 SER 4 GLU 5 GLY - 6 GLU 7 TRP 8 GLN 9 LEU 10 VAL - 11 LEU 12 HIS 13 VAL 14 TRP 15 ALA - 16 LYS 17 VAL 18 GLU 19 ALA 20 ASP - 21 VAL 22 ALA 23 GLY 24 HIS 25 GLY - 26 GLN 27 ASP 28 ILE 29 LEU 30 ILE - 31 ARG 32 LEU 33 PHE 34 LYS 35 SER - 36 HIS 37 PRO 38 GLU 39 THR 40 LEU - 41 GLU 42 LYS 43 PHE 44 ASP 45 ARG - 46 PHE 47 LYS 48 HIS 49 LEU 50 LYS - 51 THR 52 GLU 53 ALA 54 GLU 55 MET - 56 LYS 57 ALA 58 SER 59 GLU 60 ASP - 61 LEU 62 LYS 63 LYS 64 HIS 65 GLY - 66 VAL 67 THR 68 VAL 69 LEU 70 THR - 71 ALA 72 LEU 73 GLY 74 ALA 75 ILE - 76 LEU 77 LYS 78 LYS 79 LYS 80 GLY - 81 HIS 82 HIS 83 GLU 84 ALA 85 GLU - 86 LEU 87 LYS 88 PRO 89 LEU 90 ALA - 91 GLN 92 SER 93 HIS 94 ALA 95 THR - 96 LYS 97 HIS 98 LYS 99 ILE 100 PRO - 101 ILE 102 LYS 103 TYR 104 LEU 105 GLU - 106 PHE 107 ILE 108 SER 109 GLU 110 ALA - 111 ILE 112 ILE 113 HIS 114 VAL 115 LEU - 116 HIS 117 SER 118 ARG 119 HIS 120 PRO - 121 GLY 122 ASP 123 PHE 124 GLY 125 ALA - 126 ASP 127 ALA 128 GLN 129 GLY 130 ALA - 131 MET 132 ASN 133 LYS 134 ALA 135 LEU - 136 GLU 137 LEU 138 PHE 139 ARG 140 LYS - 141 ASP 142 ILE 143 ALA 144 ALA 145 LYS - 146 TYR 147 LYS 148 GLU 149 LEU 150 GLY - 151 TYR 152 GLN 153 GLY - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1A6K "Aquomet-Myoglobin, Atomic Resolution" 101.32 151 100 100 10e-83 - PDB 1A6M "Oxy-Myoglobin, Atomic Resolution" 101.32 151 100 100 10e-83 - PDB 1A6N "Deoxy-Myoglobin, Atomic Resolution" 101.32 151 100 100 10e-83 - PDB 1A6G "Carbonmonoxy-Myoglobin, Atomic Resolution" 101.32 151 99 100 4e-82 - PDB 104M "Sperm Whale Myoglobin N-Butyl Isocyanide AtPh 7.0" 100.00 153 100 100 6e-84 - PDB 105M "Sperm Whale Myoglobin N-Butyl Isocyanide AtPh 9.0" 100.00 153 100 100 6e-84 - PDB 1AJG "Carbonmonoxy Myoglobin At 40 K" 100.00 153 100 100 6e-84 - PDB 1AJH "Photoproduct Of Carbonmonoxy Myoglobin At 40K" 100.00 153 100 100 6e-84 - PDB 1BVC "Structure Of A Biliverdin ApomyoglobinComplex (Form D) At 118 K" 100.00 153 100 100 6e-84 - PDB 1BVD "Structure Of A Biliverdin ApomyoglobinComplex (Form B) At 98 K" 100.00 153 100 100 6e-84 - PDB 1BZ6 "A Chain A, Atomic Resolution Crystal StructureAquomet-Myoglobin From Sperm Whale At Room Temperature" 100.00 153 100 100 6e-84 - PDB 1BZP "A Chain A, Atomic Resolution Crystal StructureAnalysis Of Native Deoxy And Co Myoglobin From SpermWhale At Room Temperature" 100.00 153 100 100 6e-84 - PDB 1BZR "A Chain A, Atomic Resolution Crystal StructureAnalysis Of Native Deoxy And Co Myoglobin From SpermWhale At Room Temperature" 100.00 153 100 100 6e-84 - PDB 1CQ2 "A Chain A, Neutron Struture Of Fully DeuteratedSperm Whale Myoglobin At 2.0 Angstrom" 100.00 153 100 100 6e-84 - PDB 1DUK "A Chain A, Wild-Type Recombinant Sperm WhaleMetaquomyoglobin" 100.00 153 100 100 6e-84 - PDB 1EBC "A Chain A, Sperm Whale Met-Myoglobin:cyanideComplex" 100.00 153 100 100 6e-84 - PDB 1F6H "A Chain A, Combined Rietveld And StereochemicalRestraint Refinement Of A Protein" 100.00 153 100 100 6e-84 - PDB 1HJT "Sperm Whale Myoglobin (Ferrous, Nitric OxideBound)" 100.00 153 100 100 6e-84 - PDB 1IOP "Incorporation Of A Hemin With The ShortestAcid Side-Chains Into Myoglobin" 100.00 153 100 100 6e-84 - PDB 1JP6 "A Chain A, Sperm Whale Met-Myoglobin (RoomTemperature; Room Pressure)" 100.00 153 100 100 6e-84 - PDB 1JP8 "A Chain A, Sperm Whale Met-Myoglobin (RoomTemperature; High Pressure)" 100.00 153 100 100 6e-84 - PDB 1JP9 "A Chain A, Sperm Whale Met-Myoglobin (LowTemperature; High Pressure)" 100.00 153 100 100 6e-84 - PDB 1JPB "A Chain A, Sperm Whale Met-Myoglobin (LowTemperature; High Pressure)" 100.00 153 100 100 6e-84 - PDB 1L2K "A Chain A, Neutron Structure Determination OfSperm Whale Met- Myoglobin At 1.5a Resolution" 100.00 153 100 100 6e-84 - PDB 1MBC "Myoglobin (Fe II, Carbonmonoxy, 260 DegreesK)" 100.00 153 100 100 6e-84 - PDB 1MBD "Myoglobin (Deoxy, pH 8.4)" 100.00 153 100 100 6e-84 - PDB 1MBI "Myoglobin (Ferric) Complex With Imidazole" 100.00 153 100 100 6e-84 - PDB 1MBN "Myoglobin (Ferric Iron - Metmyoglobin)" 100.00 153 100 100 6e-84 - PDB 1MBO "Myoglobin (Oxy, pH 8.4)" 100.00 153 100 100 6e-84 - PDB 1MYF "Myoglobin (Fe Ii, Carbonmonoxy) (Nmr, 12Structures)" 100.00 153 100 100 6e-84 - PDB 1SPE "Sperm Whale Native Co Myoglobin At Ph 4.0,Temp 4c" 100.00 153 100 100 6e-84 - PDB 1SWM "Myoglobin (Ferric) Complexed With Azide" 100.00 153 100 100 6e-84 - PDB 1VXA "Native Sperm Whale Myoglobin" 100.00 153 100 100 6e-84 - PDB 1VXB "Native Sperm Whale Myoglobin" 100.00 153 100 100 6e-84 - PDB 1VXC "Native Sperm Whale Myoglobin" 100.00 153 100 100 6e-84 - PDB 1VXD "Native Sperm Whale Myoglobin" 100.00 153 100 100 6e-84 - PDB 1VXE "Native Sperm Whale Myoglobin" 100.00 153 100 100 6e-84 - PDB 1VXF "Native Sperm Whale Myoglobin" 100.00 153 100 100 6e-84 - PDB 1VXG "Native Sperm Whale Myoglobin" 100.00 153 100 100 6e-84 - PDB 1VXH "Native Sperm Whale Myoglobin" 100.00 153 100 100 6e-84 - PDB 1YOG "Cobalt Myoglobin (Deoxy)" 100.00 153 100 100 6e-84 - PDB 1YOH "Cobalt Myoglobin (Met)" 100.00 153 100 100 6e-84 - PDB 1YOI "Cobalt Myoglobin (Oxy)" 100.00 153 100 100 6e-84 - PDB 2CMM "Myoglobin (Cyano,Met) Reconstituted With Iron(Iii) Complexes Of Porphyrin" 100.00 153 100 100 6e-84 - PDB 2MB5 "Myoglobin (Carbonmonoxymyoglobin) (NeutronStudy)" 100.00 153 100 100 6e-84 - PDB 2MYA "Myoglobin (Ethyl Isocyanide, Ph 7.0)" 100.00 153 100 100 6e-84 - PDB 2MYB "Myoglobin (Methyl Isocyanide, Ph 7.0)" 100.00 153 100 100 6e-84 - PDB 2MYC "Myoglobin (N-Butyl Isocyanide, Ph 7.0)" 100.00 153 100 100 6e-84 - PDB 2MYD "Myoglobin (N-Propyl Isocyanide, Ph 7.0)" 100.00 153 100 100 6e-84 - PDB 2MYE "Myoglobin (Ethyl Isocyanide, Ph <<7.0)" 100.00 153 100 100 6e-84 - PDB 4MBN "Myoglobin (Met)" 100.00 153 100 100 6e-84 - PDB 5MBN "Myoglobin (Deoxy)" 100.00 153 100 100 6e-84 - PDB 1DTM "A Chain A, Crystal Structure Of The Sperm-WhaleMyoglobin Mutant H93g Complexed With 4-Methylimidazole,Metaquo Form" 100.00 153 99 99 8e-83 - PDB 1DUO "A Chain A, Sperm Whale MetaquomyoglobinProximal Histidine Mutant H93g With 1-Methylimidazole AsProximal Ligand" 100.00 153 99 99 8e-83 - PDB 1UFP "A Chain A, Crystal Structure Of An ArtificialMetalloprotein:fe(Iii)(3, 3'-Me2-Salophen)APO-Wild TypeMyoglobin" 99.35 154 100 100 6e-84 - PDB 109M "Sperm Whale Myoglobin D122n Ethyl IsocyanideAt Ph 9.0" 99.35 154 99 100 2e-83 - PDB 110M "Sperm Whale Myoglobin D122n Methyl IsocyanideAt Ph 9.0" 99.35 154 99 100 2e-83 - PDB 111M "Sperm Whale Myoglobin D122n N-ButylIsocyanide At Ph 9.0" 99.35 154 99 100 2e-83 - PDB 112M "Sperm Whale Myoglobin D122n N-PropylIsocyanide At Ph 9.0" 99.35 154 99 100 2e-83 - PDB 1ABS "Photolysed Carbonmonoxy-Myoglobin At 20 K" 99.35 154 99 100 2e-83 - PDB 1IRC "Cysteine Rich Intestinal Protein" 99.35 154 99 99 8e-83 - PDB 1J3F "A Chain A, Crystal Structure Of An ArtificialMetalloprotein:cr(Iii)(3, 3'-Me2-Salophen)APO-A71gMyoglobin" 99.35 154 99 99 2e-83 - PDB 1J52 "A Chain A, Recombinant Sperm Whale MyoglobinIn The Presence Of 7atm Xenon" 99.35 154 99 100 2e-83 - PDB 1JW8 "A Chain A, 1.3 Angstrom Resolution CrystalStructure Of P6 Form Of Myoglobin" 99.35 154 99 100 2e-83 - PDB 1TES "Oxygen Binding Muscle Protein" 99.35 154 99 100 2e-83 - PDB 1UFJ "A Chain A, Crystal Structure Of An ArtificialMetalloprotein:fe(Iii)(3, 3'-Me2-Salophen)APO-A71gMyoglobin" 99.35 154 99 99 2e-83 - PDB 2MBW "Recombinant Sperm Whale Myoglobin (Met)" 99.35 154 99 100 2e-83 - PDB 2MGK "Myoglobin (Carbonmonoxy) Mutant With InitiatorMet And Asp 122 Replaced By Asn (Met,D122n)" 99.35 154 99 100 2e-83 - PDB 2MGL "Myoglobin (Deoxy) Mutant With Initiator MetAnd Asp 122 Replaced By Asn (Met,D122n)" 99.35 154 99 100 2e-83 - PDB 2MGM "Myoglobin (Oxy) Mutant With Initiator Met AndAsp 122 Replaced By Asn (Met,D122n)" 99.35 154 99 100 2e-83 - PDB 101M "Sperm Whale Myoglobin F46v N-Butyl IsocyanideAt Ph 9.0" 99.35 154 99 99 10e-83 - PDB 102M "Sperm Whale Myoglobin H64a Aquomet At Ph 9.0" 99.35 154 99 99 3e-82 - PDB 103M "Sperm Whale Myoglobin H64a N-Butyl IsocyanideAt Ph 9.0" 99.35 154 99 99 3e-82 - PDB 106M "Sperm Whale Myoglobin V68f Ethyl IsocyanideAt Ph 9.0" 99.35 154 99 99 8e-83 - PDB 107M "Sperm Whale Myoglobin V68f N-Butyl IsocyanideAt Ph 9.0" 99.35 154 99 99 8e-83 - PDB 108M "Sperm Whale Myoglobin V68f N-Butyl IsocyanideAt Ph 7.0" 99.35 154 99 99 8e-83 - PDB 1CH1 "A Chain A, Recombinant Sperm Whale MyoglobinL89g Mutant (Met)" 99.35 154 99 99 2e-82 - PDB 1CH2 "A Chain A, Recombinant Sperm Whale MyoglobinL89f Mutant (Met)" 99.35 154 99 99 6e-83 - PDB 1CH3 "A Chain A, Recombinant Sperm Whale MyoglobinL89w Mutant (Met)" 99.35 154 99 99 10e-83 - PDB 1CH5 "A Chain A, Recombinant Sperm Whale MyoglobinH97v Mutant (Met)" 99.35 154 99 99 4e-82 - PDB 1CH7 "A Chain A, Recombinant Sperm Whale MyoglobinH97f Mutant (Met)" 99.35 154 99 99 2e-82 - PDB 1CH9 "A Chain A, Recombinant Sperm Whale MyoglobinH97q Mutant (Met)" 99.35 154 99 99 2e-82 - PDB 1CIK "A Chain A, Recombinant Sperm Whale MyoglobinI99a Mutant (Met)" 99.35 154 99 99 8e-83 - PDB 1CIO "A Chain A, Recombinant Sperm Whale MyoglobinI99v Mutant (Met)" 99.35 154 99 100 3e-83 - PDB 1CO8 "A Chain A, Recombinant Sperm Whale MyoglobinL104a Mutant (Met)" 99.35 154 99 99 8e-83 - PDB 1CO9 "A Chain A, Recombinant Sperm Whale MyoglobinL104v Mutant (Met)" 99.35 154 99 100 5e-83 - PDB 1CP0 "A Chain A, Recombinant Sperm Whale MyoglobinL104n Mutant (Met)" 99.35 154 99 99 10e-83 - PDB 1CP5 "A Chain A, Recombinant Sperm Whale MyoglobinL104f Mutant (Met)" 99.35 154 99 99 6e-83 - PDB 1CPW "A Chain A, Recombinant Sperm Whale MyoglobinL104w Mutant (Met)" 99.35 154 99 99 10e-83 - PDB 1DO1 "A Chain A, Carbonmonoxy-Myoglobin Mutant L29wAt 105k" 99.35 154 99 99 10e-83 - PDB 1DO3 "A Chain A, Carbonmonoxy-Myoglobin (Mutant L29w)After Photolysis At T>180k" 99.35 154 99 99 10e-83 - PDB 1DO4 "A Chain A, Carbonmonoxy-Myoglobin (Mutant L29w)After Photolysis At T<180k" 99.35 154 99 99 10e-83 - PDB 1DO7 "A Chain A, Carbonmonoxy-Myoglobin (Mutant L29w)Rebinding Structure After Photolysis At T< 180k" 99.35 154 99 99 10e-83 - PDB 1DTI "A Chain A, Recombinant Sperm Whale MyoglobinH97d, D122n Mutant (Met)" 99.35 154 99 99 2e-82 - PDB 1FCS "Myoglobin Mutant With His 64 Replaced By ValAnd Thr 67 Replaced By Arg (H64v,T67r)" 99.35 154 98 99 2e-81 - PDB 1H1X "A Chain A, Sperm Whale Myoglobin Mutant T67rS92d" 99.35 154 98 99 3e-82 - PDB 1JDO "Sperm Whale Myoglobin (Ferrous, Nitric OxideBound)" 99.35 154 99 99 6e-83 - PDB 1LTW "Recombinant Sperm Whale Myoglobin 29w Mutant(Oxy)" 99.35 154 99 99 10e-83 - PDB 1LUE "A Chain A, Recombinant Sperm Whale MyoglobinH64dV68AD122N MUTANT (Met)" 99.35 154 98 99 7e-82 - PDB 1MCY "Sperm Whale Myoglobin (Mutant With InitiatorMet And With His 64 Replaced By Gln, Leu 29 Replaced ByPhe" 99.35 154 99 99 10e-83 - PDB 1MGN "Metmyoglobin Mutant With Initiator Met, Asp122 Replaced By Asn, And His 64 Replaced By Tyr(Ins(M-V1),D122n,H64y)" 99.35 154 99 100 10e-83 - PDB 1MLF "Myoglobin (Carbonmonoxy) Mutant With InitiatorMet, Val 68 Replaced By Ala, Asp 122 Replaced By Asn(M0,V68a,D122n)" 99.35 154 99 99 6e-83 - PDB 1MLG "Myoglobin (Deoxy) Mutant With Initiator Met,Val 68 Replaced By Ala, Asp 122 Replaced By Asn(M0,V68a,D122n)" 99.35 154 99 99 6e-83 - PDB 1MLH "Myoglobin (Met) Mutant With Initiator Met, Val68 Replaced By Ala, Asp 122 Replaced By Asn(M0,V68a,D122n)" 99.35 154 99 99 6e-83 - PDB 1MLJ "Myoglobin (Carbonmonoxy) Mutant With InitiatorMet, Val 68 Replaced By Phe, Asp 122 Replaced By Asn(M0,V68f,D122n)" 99.35 154 99 99 8e-83 - PDB 1MLK "Myoglobin (Deoxy) Mutant With Initiator Met,Val 68 Replaced By Phe, Asp 122 Replaced By Asn(M0,V68f,D122n)" 99.35 154 99 99 8e-83 - PDB 1MLL "Myoglobin (Met) Mutant With Initiator Met, Val68 Replaced By Phe, Asp 122 Replaced By Asn(M0,V68f,D122n)" 99.35 154 99 99 8e-83 - PDB 1MLM "Myoglobin (Carbonmonoxy) Mutant With InitiatorMet, Val 68 Replaced By Ile, Asp 122 Replaced By Asn(M0,V68i,D122n)" 99.35 154 99 100 3e-83 - PDB 1MLN "Myoglobin (Deoxy) Mutant With Initiator Met,Val 68 Replaced By Ile, Asp 122 Replaced By Asn(M0,V68i,D122n)" 99.35 154 99 100 3e-83 - PDB 1MLO "Myoglobin (Met) Mutant With Initiator Met, Val68 Replaced By Ile, Asp 122 Replaced By Asn(M0,V68i,D122n)" 99.35 154 99 100 3e-83 - PDB 1MLQ "Myoglobin (Carbonmonoxy) Mutant With InitiatorMet, Val 68 Replaced By Leu, Asp 122 Replaced By Asn(Ins(M0),V68l,D122n)" 99.35 154 99 100 5e-83 - PDB 1MLR "Myoglobin (Deoxy) Mutant With Initiator Met,Val 68 Replaced By Leu, Asp 122 Replaced By Asn(M0,V68l,D122n)" 99.35 154 99 100 5e-83 - PDB 1MLS "Myoglobin (Met) Mutant With Initiator Met, Val68 Replaced By Leu, Asp 122 Replaced By Asn(M0,V68l,D122n)" 99.35 154 99 100 5e-83 - PDB 1MLU "Myoglobin (Carbonmonoxy) Mutant With InitiatorMet, His 64 Replaced By Gly, Val 68 Replaced By Ala, Asp122 Replaced By Asn (M0,H64g,V68a,D122n)" 99.35 154 98 99 9e-82 - PDB 1MOA "Myoglobin (Deoxy) Mutant With Initiator Met,Leu 29 Replaced By Phe, Asp 122 Replaced By Asn(Ins(M0),L29f,D122n)" 99.35 154 99 99 6e-83 - PDB 1MOB "Myoglobin (Deoxy) Mutant With Initiator Met,His 64 Replaced By Gly, Asp 122 Replaced By Asn(Ins(M0,H64g,D122n)" 99.35 154 99 99 3e-82 - PDB 1MOC "Myoglobin (Carbonmonoxy) Mutant With InitiatorMet, His 64 Replaced By Thr, Asp 122 Replaced By Asn(Ins(M0),H64t,D122n)" 99.35 154 99 99 3e-82 - PDB 1MOD "Myoglobin (Deoxy) Mutant With Initiator Met,His 64 Replaced By Thr, Asp 122 Replaced By Asn(Ins(M0),H64t,D122n)" 99.35 154 99 99 3e-82 - PDB 1MTI "Mol_id: 1; Molecule: Myoglobin; Chain: Null;Engineered: Yes; Mutation: Initiator Met, Phe 46Replaced By Leu And Asp 122 Replaced By Asn (Ins(Met 0),F46l, D122n); Other_details: Ferric" 99.35 154 99 99 10e-83 - PDB 1MTJ "Mol_id: 1; Molecule: Myoglobin; Chain: Null;Engineered: Yes; Mutation: Initiator Met, Phe 46Replaced By Val And Asp 122 Replaced By Asn (Ins(Met 0),F46v, D122n); Other_details: Deoxy" 99.35 154 99 99 10e-83 - PDB 1MTK "Mol_id: 1; Molecule: Myoglobin; Chain: Null;Engineered: Yes; Mutation: Initiator Met, Phe 46Replaced By Val And Asp 122 Replaced By Asn (Ins(Met 0),F46v, D122n); Other_details: Ferric" 99.35 154 99 99 10e-83 - PDB 1MYM "Myoglobin (Carbonmonoxy) Mutant With InitiatorMet, Asp 122 Replaced By Asn, And Phe 46 Replaced By Val(Ins(M-V1),D122n,F46v)" 99.35 154 99 99 10e-83 - PDB 1O16 "A Chain A, Recombinant Sperm Whale MyoglobinH64dV68SD122N MUTANT (Met)" 99.35 154 98 99 1e-81 - PDB 1OFJ "Recombinant Sperm Whale MyoglobinL29hH64LD122N MUTANT (With Initiator Met)" 99.35 154 98 99 3e-81 - PDB 1OFK "Recombinant Sperm Whale Myoglobin F43h, H64lMutant (Met)" 99.35 154 98 99 3e-81 - PDB 2MGA "Myoglobin (Carbonmonoxy) Mutant With InitiatorMet, His 64 Replaced By Gly, And Asp 122 Replaced By Asn(Met,H64g,D122n)" 99.35 154 99 99 3e-82 - PDB 2MGB "Myoglobin (Met) Mutant With Initiator Met, His64 Replaced By Gly, And Asp 122 Replaced By Asn(Met,H64g,D122n)" 99.35 154 99 99 3e-82 - PDB 2MGC "Myoglobin (Carbonmonoxy) Mutant With InitiatorMet, His 64 Replaced By Leu, And Asp 122 Replaced By Asn(Met,H64l,D122n)" 99.35 154 99 99 4e-82 - PDB 2MGD "Myoglobin (Deoxy) Mutant With Initiator Met,Asp 122 Replaced By Asn, And His 64 Replaced By Leu(Met,D122n,H64l)" 99.35 154 99 99 4e-82 - PDB 2MGE "Myoglobin (Met) Mutant With Initiator Met, Asp122 Replaced By Asn, And His 64 Replaced By Leu(Met,D122n,H64l)" 99.35 154 99 99 4e-82 - PDB 2MGF "Myoglobin (Carbonmonoxy) Mutant With InitiatorMet, Asp 122 Replaced By Asn, And His 64 Replaced By Gln(Met,D122n,H64q)" 99.35 154 99 99 2e-82 - PDB 2MGG "Myoglobin (Deoxy) Mutant With Initiator MetAnd With Asp 122 Replaced By Asn And His 64 Replaced ByGln (Ins(M-V1,D122n,H64q)" 99.35 154 99 99 2e-82 - PDB 2MGH "Myoglobin (Met) Mutant With Initiator Met, His64 Replaced By Gln, And Asp 122 Replaced By Asn(Met,H64q,D122n)" 99.35 154 99 99 2e-82 - PDB 2MGI "Myoglobin (Met) Mutant With Initiator Met, Asp122 Replaced By Asn, And His 64 Replaced By Thr(Met,D122n,H64t)" 99.35 154 99 99 3e-82 - PDB 2MGJ "Myoglobin (Met) Mutant With Initiator Met, Asp122 Replaced By Asn, And His 64 Replaced By Val(Met,D122n,H64v)" 99.35 154 99 99 4e-82 - PDB 2SPL "Myoglobin (Carbonmonoxy) Mutant With InitiatorMet, Asp 122 Replaced By Asn, And Leu 29 Replaced By Phe(Met,D122n,L29f)" 99.35 154 99 99 6e-83 - PDB 2SPM "Myoglobin (Met) Mutant With Initiator Met, Asp122 Replaced By Asn, And Leu 29 Replaced By Phe(Met,D122n,L29f)" 99.35 154 99 99 6e-83 - PDB 2SPN "Myoglobin (Oxy) Mutant With Initiator Met, Leu29 Replaced By Phe, And Asp 122 Replaced By Asn(Met,L29f,D122n)" 99.35 154 99 99 6e-83 - PDB 2SPO "Myoglobin (Met) Mutant With Initiator Met, Leu29 Replaced By Val, And Asp 122 Replaced By Asn(Met,L29v,D122n)" 99.35 154 99 100 5e-83 - GenBank AAA72199.1 "synthetic myoglobin" 99.35 154 99 100 2e-83 - PIR MYWHP "myoglobin [validated] - sperm whale" 100.00 153 100 100 6e-84 - PRF 742482A myoglobin 100.00 153 99 100 2e-83 - SWISS-PROT P02185 "MYG_PHYCA Myoglobin" 100.00 153 100 100 6e-84 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - _Tissue - _Details - - $Mb "sperm whale" 9755 Eukaryota Metazoa Physeter catodon muscle -; -sperm whale sequence, recombinant protein obtained from cloned sequence using -E. coli -; - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Variant - _Vector_type - - $Mb 'recombinant technology' "E. coli" Escherichia coli K12 BL21(DE3) plasmid - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $apoMb 0.3 mM "[U-95% 13C; U-90% 15N; U-80% 2H]" - 'sodium acetate' 10 mM "[U-90% 2H]" - 'ethanol' 10 "% by volume" "[U-90% 2H]" - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_FELIX - _Saveframe_category software - - _Name FELIX - _Version 4.2 - - loop_ - _Task - - "data processing" - - stop_ - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DMX - _Field_strength 750 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Details -; -HNCO -H(CA)CO(CA)NH -HNCA -HN(CO)CA -HN(CA)CB -CBCA(CO)NH -1H-15N HSQC-NOESY-HSQC -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_ex-cond_1 - _Saveframe_category sample_conditions - - _Details -; -Ionic strength must be kept extremely low or aggregation of the molten globule -occurs 10% ethanol is added to increase long-term stability of the molten -globule The addition of ethanol does not perturb the HSQC spectrum of the pH 4 -state NMR measurements were made at 50C to minimize linewidths. -; - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 4.1 0.1 n/a - temperature 323 1 K - 'ionic strength' 0.005 0.0005 M - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.0 . direct . . . . - DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 - DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_shift_set_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $ex-cond_1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name apoMb - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 VAL H H 8.46 0.02 . - 2 1 VAL C C 180.59 0.05 . - 3 1 VAL CA C 62.78 0.05 . - 4 1 VAL CB C 33.32 0.05 . - 5 1 VAL N N 122.44 0.05 . - 6 2 LEU H H 8.12 0.02 . - 7 2 LEU HA H 4.49 0.02 . - 8 2 LEU C C 175.79 0.05 . - 9 2 LEU CA C 54.75 0.05 . - 10 2 LEU CB C 43.46 0.05 . - 11 2 LEU N N 124.69 0.05 . - 12 3 SER H H 8.43 0.02 . - 13 3 SER HA H 4.52 0.02 . - 14 3 SER C C 177.42 0.05 . - 15 3 SER CA C 58.04 0.05 . - 16 3 SER CB C 65.11 0.05 . - 17 3 SER N N 116.81 0.05 . - 18 4 GLU H H 8.77 0.02 . - 19 4 GLU HA H 4.20 0.02 . - 20 4 GLU C C 175.70 0.05 . - 21 4 GLU CA C 59.47 0.05 . - 22 4 GLU CB C 29.63 0.05 . - 23 4 GLU N N 121.31 0.05 . - 24 5 GLY H H 8.50 0.02 . - 25 5 GLY HA2 H 3.86 0.02 . - 26 5 GLY C C 179.13 0.05 . - 27 5 GLY CA C 47.06 0.05 . - 28 5 GLY N N 106.31 0.05 . - 29 6 GLU H H 7.84 0.02 . - 30 6 GLU HA H 4.00 0.02 . - 31 6 GLU C C 177.06 0.05 . - 32 6 GLU CA C 58.99 0.05 . - 33 6 GLU CB C 29.94 0.05 . - 34 6 GLU N N 120.94 0.05 . - 35 7 TRP H H 8.34 0.02 . - 36 7 TRP HA H 4.42 0.02 . - 37 7 TRP C C 178.77 0.05 . - 38 7 TRP CA C 60.03 0.05 . - 39 7 TRP CB C 29.94 0.05 . - 40 7 TRP N N 119.44 0.05 . - 41 8 GLN H H 8.06 0.02 . - 42 8 GLN C C 178.34 0.05 . - 43 8 GLN CA C 59.22 0.05 . - 44 8 GLN CB C 28.54 0.05 . - 45 8 GLN N N 115.68 0.05 . - 46 9 LEU H H 7.48 0.02 . - 47 9 LEU HA H 4.10 0.02 . - 48 9 LEU C C 179.20 0.05 . - 49 9 LEU CA C 58.36 0.05 . - 50 9 LEU N N 119.81 0.05 . - 51 10 VAL H H 7.86 0.02 . - 52 10 VAL C C 179.43 0.05 . - 53 10 VAL CA C 66.79 0.05 . - 54 10 VAL CB C 33.40 0.05 . - 55 10 VAL N N 118.31 0.05 . - 56 11 LEU H H 8.07 0.02 . - 57 11 LEU HA H 3.95 0.02 . - 58 11 LEU C C 178.23 0.05 . - 59 11 LEU CA C 58.08 0.05 . - 60 11 LEU CB C 41.71 0.05 . - 61 11 LEU N N 117.94 0.05 . - 62 12 HIS H H 7.96 0.02 . - 63 12 HIS HA H 4.41 0.02 . - 64 12 HIS C C 179.99 0.05 . - 65 12 HIS CA C 57.79 0.05 . - 66 12 HIS N N 116.43 0.05 . - 67 13 VAL H H 8.11 0.02 . - 68 13 VAL C C 177.67 0.05 . - 69 13 VAL CA C 65.36 0.05 . - 70 13 VAL N N 118.69 0.05 . - 71 14 TRP H H 8.48 0.02 . - 72 14 TRP HA H 4.29 0.02 . - 73 14 TRP C C 178.15 0.05 . - 74 14 TRP CA C 59.95 0.05 . - 75 14 TRP CB C 29.78 0.05 . - 76 14 TRP N N 120.19 0.05 . - 77 15 ALA H H 8.00 0.02 . - 78 15 ALA HA H 3.91 0.02 . - 79 15 ALA C C 177.70 0.05 . - 80 15 ALA CA C 54.75 0.05 . - 81 15 ALA CB C 18.67 0.05 . - 82 15 ALA N N 118.69 0.05 . - 83 16 LYS H H 7.48 0.02 . - 84 16 LYS HA H 4.09 0.02 . - 85 16 LYS C C 180.17 0.05 . - 86 16 LYS CA C 58.02 0.05 . - 87 16 LYS CB C 32.64 0.05 . - 88 16 LYS N N 116.81 0.05 . - 89 17 VAL H H 7.85 0.02 . - 90 17 VAL HA H 3.77 0.02 . - 91 17 VAL C C 178.69 0.05 . - 92 17 VAL N N 117.94 0.05 . - 93 18 GLU H H 7.84 0.02 . - 94 18 GLU C C 176.62 0.05 . - 95 18 GLU CA C 58.18 0.05 . - 96 18 GLU CB C 29.07 0.05 . - 97 18 GLU N N 119.03 0.05 . - 98 19 ALA H H 7.62 0.02 . - 99 19 ALA HA H 4.10 0.02 . - 100 19 ALA C C 177.78 0.05 . - 101 19 ALA CA C 54.12 0.05 . - 102 19 ALA CB C 18.99 0.05 . - 103 19 ALA N N 120.56 0.05 . - 104 20 ASP H H 7.91 0.02 . - 105 20 ASP HA H 4.54 0.02 . - 106 20 ASP C C 179.29 0.05 . - 107 20 ASP CA C 55.40 0.05 . - 108 20 ASP CB C 41.08 0.05 . - 109 20 ASP N N 117.56 0.05 . - 110 21 VAL H H 7.85 0.02 . - 111 21 VAL HA H 3.93 0.02 . - 112 21 VAL C C 177.97 0.05 . - 113 21 VAL CA C 63.75 0.05 . - 114 21 VAL CB C 32.63 0.05 . - 115 21 VAL N N 117.56 0.05 . - 116 22 ALA H H 8.00 0.02 . - 117 22 ALA HA H 4.16 0.02 . - 118 22 ALA C C 177.29 0.05 . - 119 22 ALA CA C 53.43 0.05 . - 120 22 ALA CB C 19.19 0.05 . - 121 22 ALA N N 123.19 0.05 . - 122 23 GLY H H 8.03 0.02 . - 123 23 GLY HA2 H 3.89 0.02 . - 124 23 GLY C C 179.20 0.05 . - 125 23 GLY CA C 45.96 0.05 . - 126 23 GLY N N 105.93 0.05 . - 127 24 HIS H H 8.17 0.02 . - 128 24 HIS HA H 4.71 0.02 . - 129 24 HIS C C 175.35 0.05 . - 130 24 HIS CA C 56.13 0.05 . - 131 24 HIS CB C 29.31 0.05 . - 132 24 HIS N N 116.81 0.05 . - 133 25 GLY H H 8.46 0.02 . - 134 25 GLY HA2 H 3.92 0.02 . - 135 25 GLY C C 175.92 0.05 . - 136 25 GLY CA C 46.74 0.05 . - 137 25 GLY N N 108.18 0.05 . - 138 26 GLN H H 8.26 0.02 . - 139 26 GLN HA H 4.13 0.02 . - 140 26 GLN C C 175.35 0.05 . - 141 26 GLN CA C 57.86 0.05 . - 142 26 GLN CB C 29.38 0.05 . - 143 26 GLN N N 119.06 0.05 . - 144 27 ASP H H 8.21 0.02 . - 145 27 ASP HA H 4.41 0.02 . - 146 27 ASP C C 177.11 0.05 . - 147 27 ASP CA C 56.21 0.05 . - 148 27 ASP CB C 41.03 0.05 . - 149 27 ASP N N 118.69 0.05 . - 150 28 ILE H H 7.74 0.02 . - 151 28 ILE HA H 3.81 0.02 . - 152 28 ILE C C 178.23 0.05 . - 153 28 ILE CA C 63.66 0.05 . - 154 28 ILE CB C 38.37 0.05 . - 155 28 ILE N N 118.69 0.05 . - 156 29 LEU H H 7.69 0.02 . - 157 29 LEU HA H 3.95 0.02 . - 158 29 LEU C C 177.61 0.05 . - 159 29 LEU CA C 57.60 0.05 . - 160 29 LEU CB C 41.98 0.05 . - 161 29 LEU N N 119.81 0.05 . - 162 30 ILE H H 7.71 0.02 . - 163 30 ILE HA H 3.75 0.02 . - 164 30 ILE C C 178.93 0.05 . - 165 30 ILE CA C 64.12 0.05 . - 166 30 ILE CB C 37.97 0.05 . - 167 30 ILE N N 116.81 0.05 . - 168 31 ARG H H 7.62 0.02 . - 169 31 ARG HA H 4.05 0.02 . - 170 31 ARG C C 178.38 0.05 . - 171 31 ARG CA C 58.98 0.05 . - 172 31 ARG CB C 30.35 0.05 . - 173 31 ARG N N 118.31 0.05 . - 174 32 LEU H H 7.84 0.02 . - 175 32 LEU HA H 4.05 0.02 . - 176 32 LEU C C 179.09 0.05 . - 177 32 LEU CA C 57.57 0.05 . - 178 32 LEU CB C 42.45 0.05 . - 179 32 LEU N N 119.44 0.05 . - 180 33 PHE H H 7.90 0.02 . - 181 33 PHE HA H 4.45 0.02 . - 182 33 PHE C C 178.93 0.05 . - 183 33 PHE CA C 58.69 0.05 . - 184 33 PHE CB C 39.30 0.05 . - 185 33 PHE N N 116.43 0.05 . - 186 34 LYS H H 7.85 0.02 . - 187 34 LYS HA H 4.15 0.02 . - 188 34 LYS C C 177.36 0.05 . - 189 34 LYS CA C 58.00 0.05 . - 190 34 LYS CB C 33.06 0.05 . - 191 34 LYS N N 117.94 0.05 . - 192 35 SER H H 7.80 0.02 . - 193 35 SER HA H 4.32 0.02 . - 194 35 SER C C 177.77 0.05 . - 195 35 SER CA C 59.43 0.05 . - 196 35 SER CB C 64.21 0.05 . - 197 35 SER N N 112.68 0.05 . - 198 36 HIS H H 8.09 0.02 . - 199 36 HIS HA H 5.02 0.02 . - 200 36 HIS C C 174.63 0.05 . - 201 36 HIS CA C 54.26 0.05 . - 202 36 HIS N N 117.94 0.05 . - 203 37 PRO CA C 64.71 0.05 . - 204 37 PRO CB C 31.99 0.05 . - 205 38 GLU H H 9.22 0.02 . - 206 38 GLU HA H 4.26 0.02 . - 207 38 GLU C C 178.19 0.05 . - 208 38 GLU CA C 58.10 0.05 . - 209 38 GLU CB C 28.98 0.05 . - 210 38 GLU N N 120.19 0.05 . - 211 39 THR H H 7.95 0.02 . - 212 39 THR HA H 4.16 0.02 . - 213 39 THR C C 178.01 0.05 . - 214 39 THR CA C 63.73 0.05 . - 215 39 THR CB C 69.80 0.05 . - 216 39 THR N N 114.18 0.05 . - 217 40 LEU H H 7.70 0.02 . - 218 40 LEU HA H 4.18 0.02 . - 219 40 LEU C C 175.77 0.05 . - 220 40 LEU CA C 56.36 0.05 . - 221 40 LEU CB C 42.61 0.05 . - 222 40 LEU N N 121.69 0.05 . - 223 41 GLU H H 7.91 0.02 . - 224 41 GLU HA H 4.10 0.02 . - 225 41 GLU C C 178.40 0.05 . - 226 41 GLU CA C 57.79 0.05 . - 227 41 GLU CB C 29.86 0.05 . - 228 41 GLU N N 118.69 0.05 . - 229 42 LYS H H 7.77 0.02 . - 230 42 LYS HA H 4.11 0.02 . - 231 42 LYS C C 177.64 0.05 . - 232 42 LYS CA C 57.16 0.05 . - 233 42 LYS CB C 32.99 0.05 . - 234 42 LYS N N 118.69 0.05 . - 235 43 PHE H H 7.85 0.02 . - 236 43 PHE HA H 4.46 0.02 . - 237 43 PHE C C 177.49 0.05 . - 238 43 PHE CA C 58.56 0.05 . - 239 43 PHE CB C 39.76 0.05 . - 240 43 PHE N N 118.69 0.05 . - 241 44 ASP H H 8.10 0.02 . - 242 44 ASP HA H 4.47 0.02 . - 243 44 ASP C C 176.61 0.05 . - 244 44 ASP CA C 55.23 0.05 . - 245 44 ASP CB C 41.32 0.05 . - 246 44 ASP N N 120.56 0.05 . - 247 45 ARG H H 7.94 0.02 . - 248 45 ARG HA H 4.08 0.02 . - 249 45 ARG C C 177.67 0.05 . - 250 45 ARG CA C 57.69 0.05 . - 251 45 ARG CB C 30.36 0.05 . - 252 45 ARG N N 119.44 0.05 . - 253 46 PHE H H 7.90 0.02 . - 254 46 PHE HA H 4.47 0.02 . - 255 46 PHE C C 177.54 0.05 . - 256 46 PHE CA C 58.62 0.05 . - 257 46 PHE CB C 39.28 0.05 . - 258 46 PHE N N 117.56 0.05 . - 259 47 LYS H H 7.81 0.02 . - 260 47 LYS HA H 4.06 0.02 . - 261 47 LYS C C 176.85 0.05 . - 262 47 LYS CA C 57.64 0.05 . - 263 47 LYS CB C 32.82 0.05 . - 264 47 LYS N N 119.44 0.05 . - 265 48 HIS H H 8.13 0.02 . - 266 48 HIS HA H 4.64 0.02 . - 267 48 HIS C C 177.41 0.05 . - 268 48 HIS CA C 56.17 0.05 . - 269 48 HIS CB C 29.33 0.05 . - 270 48 HIS N N 117.56 0.05 . - 271 49 LEU H H 7.97 0.02 . - 272 49 LEU HA H 4.26 0.02 . - 273 49 LEU C C 175.34 0.05 . - 274 49 LEU CA C 56.01 0.05 . - 275 49 LEU CB C 42.89 0.05 . - 276 49 LEU N N 122.06 0.05 . - 277 50 LYS H H 8.12 0.02 . - 278 50 LYS HA H 4.26 0.02 . - 279 50 LYS C C 178.10 0.05 . - 280 50 LYS CA C 57.16 0.05 . - 281 50 LYS CB C 33.36 0.05 . - 282 50 LYS N N 120.94 0.05 . - 283 51 THR H H 7.93 0.02 . - 284 51 THR HA H 4.26 0.02 . - 285 51 THR C C 177.74 0.05 . - 286 51 THR CA C 62.73 0.05 . - 287 51 THR CG2 C 70.30 0.05 . - 288 51 THR N N 113.06 0.05 . - 289 52 GLU H H 8.35 0.02 . - 290 52 GLU HA H 4.16 0.02 . - 291 52 GLU C C 176.05 0.05 . - 292 52 GLU CA C 58.27 0.05 . - 293 52 GLU CB C 29.85 0.05 . - 294 52 GLU N N 121.31 0.05 . - 295 53 ALA H H 8.07 0.02 . - 296 53 ALA HA H 4.12 0.02 . - 297 53 ALA C C 178.04 0.05 . - 298 53 ALA CA C 54.20 0.05 . - 299 53 ALA CB C 19.41 0.05 . - 300 53 ALA N N 122.06 0.05 . - 301 54 GLU H H 7.95 0.02 . - 302 54 GLU HA H 4.11 0.02 . - 303 54 GLU C C 179.76 0.05 . - 304 54 GLU CA C 57.89 0.05 . - 305 54 GLU CB C 30.11 0.05 . - 306 54 GLU N N 117.94 0.05 . - 307 55 MET H H 8.08 0.02 . - 308 55 MET HA H 4.30 0.02 . - 309 55 MET C C 178.42 0.05 . - 310 55 MET CA C 57.13 0.05 . - 311 55 MET CB C 32.98 0.05 . - 312 55 MET N N 119.81 0.05 . - 313 56 LYS H H 8.04 0.02 . - 314 56 LYS HA H 4.16 0.02 . - 315 56 LYS C C 177.99 0.05 . - 316 56 LYS CA C 57.58 0.05 . - 317 56 LYS CB C 33.15 0.05 . - 318 56 LYS N N 120.19 0.05 . - 319 57 ALA H H 7.97 0.02 . - 320 57 ALA HA H 4.26 0.02 . - 321 57 ALA C C 177.92 0.05 . - 322 57 ALA CA C 53.81 0.05 . - 323 57 ALA CB C 19.18 0.05 . - 324 57 ALA N N 122.44 0.05 . - 325 58 SER H H 7.94 0.02 . - 326 58 SER HA H 4.26 0.02 . - 327 58 SER C C 179.32 0.05 . - 328 58 SER CA C 59.93 0.05 . - 329 58 SER CB C 63.78 0.05 . - 330 58 SER N N 113.06 0.05 . - 331 59 GLU H H 8.10 0.02 . - 332 59 GLU HA H 4.16 0.02 . - 333 59 GLU C C 176.36 0.05 . - 334 59 GLU CA C 58.01 0.05 . - 335 59 GLU CB C 30.07 0.05 . - 336 59 GLU N N 121.31 0.05 . - 337 60 ASP H H 8.14 0.02 . - 338 60 ASP HA H 4.47 0.02 . - 339 60 ASP C C 177.92 0.05 . - 340 60 ASP CA C 55.79 0.05 . - 341 60 ASP CB C 41.15 0.05 . - 342 60 ASP N N 119.44 0.05 . - 343 61 LEU H H 7.89 0.02 . - 344 61 LEU HA H 4.11 0.02 . - 345 61 LEU C C 178.17 0.05 . - 346 61 LEU CA C 57.15 0.05 . - 347 61 LEU CB C 42.23 0.05 . - 348 61 LEU N N 120.56 0.05 . - 349 62 LYS H H 7.85 0.02 . - 350 62 LYS HA H 4.11 0.02 . - 351 62 LYS C C 179.15 0.05 . - 352 62 LYS CA C 57.71 0.05 . - 353 62 LYS CB C 32.61 0.05 . - 354 62 LYS N N 118.31 0.05 . - 355 63 LYS H H 7.79 0.02 . - 356 63 LYS HA H 4.16 0.02 . - 357 63 LYS C C 178.29 0.05 . - 358 63 LYS CA C 57.43 0.05 . - 359 63 LYS CB C 33.09 0.05 . - 360 63 LYS N N 118.31 0.05 . - 361 64 HIS H H 8.07 0.02 . - 362 64 HIS HA H 4.66 0.02 . - 363 64 HIS C C 177.64 0.05 . - 364 64 HIS CA C 56.16 0.05 . - 365 64 HIS CB C 29.52 0.05 . - 366 64 HIS N N 116.81 0.05 . - 367 65 GLY H H 8.19 0.02 . - 368 65 GLY HA2 H 3.91 0.02 . - 369 65 GLY C C 175.79 0.05 . - 370 65 GLY CA C 46.14 0.05 . - 371 65 GLY N N 108.56 0.05 . - 372 66 VAL H H 7.90 0.02 . - 373 66 VAL HA H 4.10 0.02 . - 374 66 VAL C C 174.75 0.05 . - 375 66 VAL CA C 63.17 0.05 . - 376 66 VAL CB C 33.01 0.05 . - 377 66 VAL N N 118.31 0.05 . - 378 67 THR H H 8.05 0.02 . - 379 67 THR HA H 4.30 0.02 . - 380 67 THR C C 177.21 0.05 . - 381 67 THR CA C 62.81 0.05 . - 382 67 THR CB C 70.02 0.05 . - 383 67 THR N N 117.18 0.05 . - 384 68 VAL H H 7.97 0.02 . - 385 68 VAL HA H 3.96 0.02 . - 386 68 VAL C C 175.58 0.05 . - 387 68 VAL CA C 63.63 0.05 . - 388 68 VAL CB C 32.89 0.05 . - 389 68 VAL N N 121.31 0.05 . - 390 69 LEU H H 8.05 0.02 . - 391 69 LEU HA H 4.24 0.02 . - 392 69 LEU C C 176.89 0.05 . - 393 69 LEU CA C 56.36 0.05 . - 394 69 LEU CB C 42.53 0.05 . - 395 69 LEU N N 122.81 0.05 . - 396 70 THR H H 7.86 0.02 . - 397 70 THR HA H 4.22 0.02 . - 398 70 THR C C 178.87 0.05 . - 399 70 THR CA C 63.25 0.05 . - 400 70 THR CB C 69.82 0.05 . - 401 70 THR N N 113.81 0.05 . - 402 71 ALA H H 8.02 0.02 . - 403 71 ALA HA H 4.24 0.02 . - 404 71 ALA C C 175.90 0.05 . - 405 71 ALA CA C 53.82 0.05 . - 406 71 ALA CB C 19.07 0.05 . - 407 71 ALA N N 124.69 0.05 . - 408 72 LEU H H 7.96 0.02 . - 409 72 LEU HA H 4.15 0.02 . - 410 72 LEU C C 179.11 0.05 . - 411 72 LEU CA C 56.67 0.05 . - 412 72 LEU CB C 42.61 0.05 . - 413 72 LEU N N 118.69 0.05 . - 414 73 GLY H H 8.09 0.02 . - 415 73 GLY HA2 H 3.84 0.02 . - 416 73 GLY C C 179.03 0.05 . - 417 73 GLY CA C 46.71 0.05 . - 418 73 GLY N N 106.68 0.05 . - 419 74 ALA H H 7.77 0.02 . - 420 74 ALA HA H 4.20 0.02 . - 421 74 ALA C C 175.40 0.05 . - 422 74 ALA CA C 53.84 0.05 . - 423 74 ALA CB C 19.31 0.05 . - 424 74 ALA N N 122.06 0.05 . - 425 75 ILE H H 7.69 0.02 . - 426 75 ILE HA H 3.96 0.02 . - 427 75 ILE C C 179.35 0.05 . - 428 75 ILE CA C 62.64 0.05 . - 429 75 ILE CB C 38.74 0.05 . - 430 75 ILE N N 117.18 0.05 . - 431 76 LEU H H 7.90 0.02 . - 432 76 LEU HA H 4.20 0.02 . - 433 76 LEU C C 177.61 0.05 . - 434 76 LEU CA C 56.19 0.05 . - 435 76 LEU CB C 42.36 0.05 . - 436 76 LEU N N 122.06 0.05 . - 437 77 LYS H H 7.81 0.02 . - 438 77 LYS HA H 4.20 0.02 . - 439 77 LYS C C 178.40 0.05 . - 440 77 LYS CA C 57.11 0.05 . - 441 77 LYS CB C 33.24 0.05 . - 442 77 LYS N N 119.44 0.05 . - 443 78 LYS H H 7.84 0.02 . - 444 78 LYS HA H 4.21 0.02 . - 445 78 LYS C C 177.45 0.05 . - 446 78 LYS CA C 56.88 0.05 . - 447 78 LYS CB C 33.32 0.05 . - 448 78 LYS N N 120.19 0.05 . - 449 79 LYS H H 8.06 0.02 . - 450 79 LYS HA H 4.26 0.02 . - 451 79 LYS C C 177.33 0.05 . - 452 79 LYS CA C 56.80 0.05 . - 453 79 LYS CB C 33.40 0.05 . - 454 79 LYS N N 120.94 0.05 . - 455 80 GLY H H 8.19 0.02 . - 456 80 GLY HA2 H 3.90 0.02 . - 457 80 GLY C C 177.71 0.05 . - 458 80 GLY CA C 45.59 0.05 . - 459 80 GLY N N 108.56 0.05 . - 460 81 HIS H H 8.21 0.02 . - 461 81 HIS HA H 4.53 0.02 . - 462 81 HIS C C 174.45 0.05 . - 463 81 HIS CA C 55.69 0.05 . - 464 81 HIS CB C 29.70 0.05 . - 465 81 HIS N N 117.56 0.05 . - 466 82 HIS H H 8.46 0.02 . - 467 82 HIS C C 175.13 0.05 . - 468 82 HIS CA C 55.79 0.05 . - 469 82 HIS CB C 29.59 0.05 . - 470 82 HIS N N 119.44 0.05 . - 471 83 GLU H H 8.53 0.02 . - 472 83 GLU HA H 4.22 0.02 . - 473 83 GLU C C 175.05 0.05 . - 474 83 GLU CA C 57.18 0.05 . - 475 83 GLU CB C 30.37 0.05 . - 476 83 GLU N N 122.06 0.05 . - 477 84 ALA H H 8.21 0.02 . - 478 84 ALA HA H 4.24 0.02 . - 479 84 ALA C C 176.79 0.05 . - 480 84 ALA CA C 52.90 0.05 . - 481 84 ALA CB C 19.69 0.05 . - 482 84 ALA N N 123.56 0.05 . - 483 85 GLU H H 8.08 0.02 . - 484 85 GLU HA H 4.21 0.02 . - 485 85 GLU C C 178.13 0.05 . - 486 85 GLU CA C 56.62 0.05 . - 487 85 GLU CB C 30.54 0.05 . - 488 85 GLU N N 118.69 0.05 . - 489 86 LEU H H 7.97 0.02 . - 490 86 LEU HA H 4.29 0.02 . - 491 86 LEU C C 176.76 0.05 . - 492 86 LEU CA C 55.31 0.05 . - 493 86 LEU CB C 42.89 0.05 . - 494 86 LEU N N 122.44 0.05 . - 495 87 LYS H H 8.01 0.02 . - 496 87 LYS HA H 4.55 0.02 . - 497 87 LYS C C 177.48 0.05 . - 498 87 LYS CA C 54.54 0.05 . - 499 87 LYS N N 122.06 0.05 . - 500 88 PRO CA C 63.66 0.05 . - 501 88 PRO CB C 32.24 0.05 . - 502 89 LEU H H 8.04 0.02 . - 503 89 LEU HA H 4.21 0.02 . - 504 89 LEU C C 177.67 0.05 . - 505 89 LEU CA C 55.69 0.05 . - 506 89 LEU CB C 42.80 0.05 . - 507 89 LEU N N 120.94 0.05 . - 508 90 ALA H H 8.05 0.02 . - 509 90 ALA HA H 4.22 0.02 . - 510 90 ALA C C 178.05 0.05 . - 511 90 ALA CA C 52.89 0.05 . - 512 90 ALA CB C 19.56 0.05 . - 513 90 ALA N N 123.56 0.05 . - 514 91 GLN H H 8.08 0.02 . - 515 91 GLN HA H 4.27 0.02 . - 516 91 GLN C C 178.39 0.05 . - 517 91 GLN CA C 56.19 0.05 . - 518 91 GLN CB C 29.93 0.05 . - 519 91 GLN N N 117.94 0.05 . - 520 92 SER H H 8.07 0.02 . - 521 92 SER HA H 4.32 0.02 . - 522 92 SER C C 176.80 0.05 . - 523 92 SER CA C 59.01 0.05 . - 524 92 SER CB C 64.19 0.05 . - 525 92 SER N N 115.68 0.05 . - 526 93 HIS H H 8.34 0.02 . - 527 93 HIS HA H 4.47 0.02 . - 528 93 HIS C C 175.32 0.05 . - 529 93 HIS CA C 55.66 0.05 . - 530 93 HIS CB C 29.41 0.05 . - 531 93 HIS N N 119.44 0.05 . - 532 94 ALA H H 8.10 0.02 . - 533 94 ALA HA H 4.34 0.02 . - 534 94 ALA C C 174.86 0.05 . - 535 94 ALA CA C 53.05 0.05 . - 536 94 ALA CB C 19.46 0.05 . - 537 94 ALA N N 123.94 0.05 . - 538 95 THR H H 7.96 0.02 . - 539 95 THR HA H 4.27 0.02 . - 540 95 THR C C 178.35 0.05 . - 541 95 THR CA C 62.04 0.05 . - 542 95 THR CB C 70.24 0.05 . - 543 95 THR N N 113.06 0.05 . - 544 96 LYS H H 8.10 0.02 . - 545 96 LYS HA H 4.26 0.02 . - 546 96 LYS C C 175.11 0.05 . - 547 96 LYS CA C 56.58 0.05 . - 548 96 LYS CB C 33.51 0.05 . - 549 96 LYS N N 122.44 0.05 . - 550 97 HIS H H 8.27 0.02 . - 551 97 HIS HA H 4.92 0.02 . - 552 97 HIS C C 176.84 0.05 . - 553 97 HIS CA C 55.32 0.05 . - 554 97 HIS CB C 30.02 0.05 . - 555 97 HIS N N 118.69 0.05 . - 556 98 LYS H H 8.25 0.02 . - 557 98 LYS HA H 4.33 0.02 . - 558 98 LYS C C 174.85 0.05 . - 559 98 LYS CA C 56.66 0.05 . - 560 98 LYS CB C 33.59 0.05 . - 561 98 LYS N N 122.06 0.05 . - 562 99 ILE H H 8.07 0.02 . - 563 99 ILE C C 176.65 0.05 . - 564 99 ILE CA C 58.83 0.05 . - 565 99 ILE N N 122.44 0.05 . - 566 100 PRO CA C 63.26 0.05 . - 567 100 PRO CB C 32.13 0.05 . - 568 101 ILE H H 8.11 0.02 . - 569 101 ILE HA H 3.87 0.02 . - 570 101 ILE C C 178.07 0.05 . - 571 101 ILE CA C 63.23 0.05 . - 572 101 ILE CB C 38.71 0.05 . - 573 101 ILE N N 122.44 0.05 . - 574 102 LYS H H 8.28 0.02 . - 575 102 LYS HA H 4.12 0.02 . - 576 102 LYS C C 177.76 0.05 . - 577 102 LYS CA C 58.46 0.05 . - 578 102 LYS CB C 32.46 0.05 . - 579 102 LYS N N 120.56 0.05 . - 580 103 TYR H H 7.60 0.02 . - 581 103 TYR HA H 4.39 0.02 . - 582 103 TYR C C 178.67 0.05 . - 583 103 TYR CA C 60.12 0.05 . - 584 103 TYR CB C 38.55 0.05 . - 585 103 TYR N N 117.94 0.05 . - 586 104 LEU H H 7.68 0.02 . - 587 104 LEU HA H 3.95 0.02 . - 588 104 LEU C C 177.64 0.05 . - 589 104 LEU CA C 57.66 0.05 . - 590 104 LEU CB C 41.85 0.05 . - 591 104 LEU N N 118.69 0.05 . - 592 105 GLU H H 8.20 0.02 . - 593 105 GLU HA H 3.96 0.02 . - 594 105 GLU C C 179.87 0.05 . - 595 105 GLU CA C 59.36 0.05 . - 596 105 GLU CB C 29.46 0.05 . - 597 105 GLU N N 119.44 0.05 . - 598 106 PHE H H 7.74 0.02 . - 599 106 PHE HA H 4.31 0.02 . - 600 106 PHE C C 178.42 0.05 . - 601 106 PHE CA C 60.42 0.05 . - 602 106 PHE CB C 39.23 0.05 . - 603 106 PHE N N 118.69 0.05 . - 604 107 ILE H H 7.99 0.02 . - 605 107 ILE HA H 3.57 0.02 . - 606 107 ILE C C 178.14 0.05 . - 607 107 ILE CA C 63.92 0.05 . - 608 107 ILE CB C 38.05 0.05 . - 609 107 ILE N N 118.31 0.05 . - 610 108 SER H H 7.92 0.02 . - 611 108 SER HA H 3.98 0.02 . - 612 108 SER C C 177.77 0.05 . - 613 108 SER CA C 62.29 0.05 . - 614 108 SER CB C 63.30 0.05 . - 615 108 SER N N 115.31 0.05 . - 616 109 GLU H H 7.92 0.02 . - 617 109 GLU HA H 3.90 0.02 . - 618 109 GLU C C 176.39 0.05 . - 619 109 GLU CA C 59.05 0.05 . - 620 109 GLU CB C 29.15 0.05 . - 621 109 GLU N N 119.44 0.05 . - 622 110 ALA H H 7.88 0.02 . - 623 110 ALA HA H 3.97 0.02 . - 624 110 ALA C C 178.83 0.05 . - 625 110 ALA CA C 55.26 0.05 . - 626 110 ALA CB C 18.57 0.05 . - 627 110 ALA N N 121.69 0.05 . - 628 111 ILE H H 7.89 0.02 . - 629 111 ILE HA H 3.60 0.02 . - 630 111 ILE C C 180.30 0.05 . - 631 111 ILE CA C 64.58 0.05 . - 632 111 ILE CB C 38.36 0.05 . - 633 111 ILE N N 116.43 0.05 . - 634 112 ILE H H 7.82 0.02 . - 635 112 ILE HA H 3.60 0.02 . - 636 112 ILE C C 178.12 0.05 . - 637 112 ILE CA C 64.47 0.05 . - 638 112 ILE CB C 37.73 0.05 . - 639 112 ILE N N 119.06 0.05 . - 640 113 HIS H H 7.99 0.02 . - 641 113 HIS HA H 4.37 0.02 . - 642 113 HIS C C 178.46 0.05 . - 643 113 HIS CA C 58.41 0.05 . - 644 113 HIS N N 116.81 0.05 . - 645 114 VAL H H 7.87 0.02 . - 646 114 VAL CA C 65.62 0.05 . - 647 114 VAL CB C 32.24 0.05 . - 648 114 VAL N N 119.21 0.05 . - 649 115 LEU H H 8.05 0.02 . - 650 115 LEU HA H 4.06 0.02 . - 651 115 LEU C C 177.99 0.05 . - 652 115 LEU CA C 57.05 0.05 . - 653 115 LEU CB C 42.25 0.05 . - 654 115 LEU N N 119.81 0.05 . - 655 116 HIS H H 7.98 0.02 . - 656 116 HIS HA H 4.58 0.02 . - 657 116 HIS C C 178.86 0.05 . - 658 116 HIS CA C 56.28 0.05 . - 659 116 HIS CB C 29.07 0.05 . - 660 116 HIS N N 115.31 0.05 . - 661 117 SER H H 7.73 0.02 . - 662 117 SER HA H 4.36 0.02 . - 663 117 SER C C 175.49 0.05 . - 664 117 SER CA C 59.39 0.05 . - 665 117 SER CB C 64.21 0.05 . - 666 117 SER N N 114.18 0.05 . - 667 118 ARG H H 7.97 0.02 . - 668 118 ARG HA H 4.25 0.02 . - 669 118 ARG C C 175.02 0.05 . - 670 118 ARG CA C 56.36 0.05 . - 671 118 ARG CB C 31.26 0.05 . - 672 118 ARG N N 120.19 0.05 . - 673 119 HIS H H 8.23 0.02 . - 674 119 HIS HA H 4.92 0.02 . - 675 119 HIS C C 176.43 0.05 . - 676 119 HIS CA C 53.65 0.05 . - 677 119 HIS N N 118.31 0.05 . - 678 120 PRO CA C 64.20 0.05 . - 679 120 PRO CB C 32.14 0.05 . - 680 121 GLY H H 8.37 0.02 . - 681 121 GLY HA2 H 3.88 0.02 . - 682 121 GLY C C 178.20 0.05 . - 683 121 GLY CA C 45.84 0.05 . - 684 121 GLY N N 108.18 0.05 . - 685 122 ASP H H 7.86 0.02 . - 686 122 ASP HA H 4.56 0.02 . - 687 122 ASP C C 174.78 0.05 . - 688 122 ASP CA C 54.76 0.05 . - 689 122 ASP CB C 41.35 0.05 . - 690 122 ASP N N 119.06 0.05 . - 691 123 PHE H H 8.07 0.02 . - 692 123 PHE HA H 4.51 0.02 . - 693 123 PHE C C 176.71 0.05 . - 694 123 PHE CA C 58.07 0.05 . - 695 123 PHE CB C 39.78 0.05 . - 696 123 PHE N N 119.44 0.05 . - 697 124 GLY H H 8.14 0.02 . - 698 124 GLY HA2 H 3.91 0.02 . - 699 124 GLY C C 176.85 0.05 . - 700 124 GLY CA C 45.67 0.05 . - 701 124 GLY N N 108.56 0.05 . - 702 125 ALA H H 8.07 0.02 . - 703 125 ALA HA H 4.20 0.02 . - 704 125 ALA C C 174.86 0.05 . - 705 125 ALA CA C 53.79 0.05 . - 706 125 ALA CB C 19.46 0.05 . - 707 125 ALA N N 122.44 0.05 . - 708 126 ASP H H 8.20 0.02 . - 709 126 ASP HA H 4.54 0.02 . - 710 126 ASP C C 178.80 0.05 . - 711 126 ASP CA C 54.78 0.05 . - 712 126 ASP CB C 40.89 0.05 . - 713 126 ASP N N 117.18 0.05 . - 714 127 ALA H H 8.05 0.02 . - 715 127 ALA HA H 4.11 0.02 . - 716 127 ALA C C 177.30 0.05 . - 717 127 ALA CA C 54.29 0.05 . - 718 127 ALA CB C 19.21 0.05 . - 719 127 ALA N N 123.56 0.05 . - 720 128 GLN H H 8.18 0.02 . - 721 128 GLN HA H 4.05 0.02 . - 722 128 GLN C C 179.30 0.05 . - 723 128 GLN CA C 58.06 0.05 . - 724 128 GLN CB C 29.10 0.05 . - 725 128 GLN N N 116.81 0.05 . - 726 129 GLY H H 8.22 0.02 . - 727 129 GLY HA2 H 3.90 0.02 . - 728 129 GLY C C 178.43 0.05 . - 729 129 GLY CA C 46.88 0.05 . - 730 129 GLY N N 107.81 0.05 . - 731 130 ALA H H 7.99 0.02 . - 732 130 ALA HA H 4.11 0.02 . - 733 130 ALA C C 176.30 0.05 . - 734 130 ALA CA C 54.71 0.05 . - 735 130 ALA CB C 19.31 0.05 . - 736 130 ALA N N 123.19 0.05 . - 737 131 MET H H 8.15 0.02 . - 738 131 MET HA H 4.16 0.02 . - 739 131 MET C C 180.06 0.05 . - 740 131 MET CA C 57.38 0.05 . - 741 131 MET CB C 32.93 0.05 . - 742 131 MET N N 117.18 0.05 . - 743 132 ASN H H 8.13 0.02 . - 744 132 ASN HA H 4.46 0.02 . - 745 132 ASN C C 178.02 0.05 . - 746 132 ASN CA C 55.83 0.05 . - 747 132 ASN CB C 38.54 0.05 . - 748 132 ASN N N 117.56 0.05 . - 749 133 LYS H H 7.95 0.02 . - 750 133 LYS HA H 4.03 0.02 . - 751 133 LYS C C 178.18 0.05 . - 752 133 LYS CA C 58.96 0.05 . - 753 133 LYS CB C 32.46 0.05 . - 754 133 LYS N N 119.81 0.05 . - 755 134 ALA H H 7.98 0.02 . - 756 134 ALA HA H 3.98 0.02 . - 757 134 ALA C C 178.91 0.05 . - 758 134 ALA CA C 55.26 0.05 . - 759 134 ALA CB C 18.67 0.05 . - 760 134 ALA N N 121.31 0.05 . - 761 135 LEU H H 8.03 0.02 . - 762 135 LEU HA H 4.08 0.02 . - 763 135 LEU C C 179.92 0.05 . - 764 135 LEU CA C 57.75 0.05 . - 765 135 LEU N N 117.18 0.05 . - 766 136 GLU H H 7.85 0.02 . - 767 136 GLU C C 179.45 0.05 . - 768 136 GLU N N 118.69 0.05 . - 769 137 LEU H H 7.83 0.02 . - 770 137 LEU C C 179.18 0.05 . - 771 137 LEU CA C 57.66 0.05 . - 772 137 LEU CB C 42.01 0.05 . - 773 137 LEU N N 119.06 0.05 . - 774 138 PHE H H 8.07 0.02 . - 775 138 PHE C C 179.38 0.05 . - 776 138 PHE CA C 60.12 0.05 . - 777 138 PHE CB C 39.68 0.05 . - 778 138 PHE N N 118.31 0.05 . - 779 139 ARG H H 8.14 0.02 . - 780 139 ARG HA H 3.83 0.02 . - 781 139 ARG C C 177.54 0.05 . - 782 139 ARG CA C 59.51 0.05 . - 783 139 ARG CB C 30.88 0.05 . - 784 139 ARG N N 118.31 0.05 . - 785 140 LYS H H 7.96 0.02 . - 786 140 LYS HA H 4.05 0.02 . - 787 140 LYS C C 178.72 0.05 . - 788 140 LYS CA C 58.46 0.05 . - 789 140 LYS CB C 32.84 0.05 . - 790 140 LYS N N 118.69 0.05 . - 791 141 ASP H H 8.09 0.02 . - 792 141 ASP HA H 4.21 0.02 . - 793 141 ASP C C 178.79 0.05 . - 794 141 ASP CA C 56.36 0.05 . - 795 141 ASP CB C 40.74 0.05 . - 796 141 ASP N N 119.06 0.05 . - 797 142 ILE H H 7.91 0.02 . - 798 142 ILE HA H 3.79 0.02 . - 799 142 ILE C C 178.42 0.05 . - 800 142 ILE CA C 63.22 0.05 . - 801 142 ILE CB C 37.81 0.05 . - 802 142 ILE N N 118.31 0.05 . - 803 143 ALA H H 7.84 0.02 . - 804 143 ALA HA H 4.00 0.02 . - 805 143 ALA C C 177.76 0.05 . - 806 143 ALA CA C 54.78 0.05 . - 807 143 ALA CB C 18.86 0.05 . - 808 143 ALA N N 122.06 0.05 . - 809 144 ALA H H 7.67 0.02 . - 810 144 ALA HA H 4.11 0.02 . - 811 144 ALA C C 179.94 0.05 . - 812 144 ALA CA C 54.33 0.05 . - 813 144 ALA CB C 19.04 0.05 . - 814 144 ALA N N 118.69 0.05 . - 815 145 LYS H H 7.73 0.02 . - 816 145 LYS HA H 4.11 0.02 . - 817 145 LYS C C 180.00 0.05 . - 818 145 LYS CA C 57.63 0.05 . - 819 145 LYS CB C 32.72 0.05 . - 820 145 LYS N N 117.18 0.05 . - 821 146 TYR H H 7.90 0.02 . - 822 146 TYR HA H 4.36 0.02 . - 823 146 TYR C C 178.23 0.05 . - 824 146 TYR CA C 59.50 0.05 . - 825 146 TYR CB C 38.46 0.05 . - 826 146 TYR N N 117.94 0.05 . - 827 147 LYS H H 7.79 0.02 . - 828 147 LYS HA H 4.11 0.02 . - 829 147 LYS C C 177.65 0.05 . - 830 147 LYS CA C 58.26 0.05 . - 831 147 LYS N N 119.44 0.05 . - 832 148 GLU H H 8.08 0.02 . - 833 148 GLU C C 178.60 0.05 . - 834 148 GLU CA C 57.70 0.05 . - 835 148 GLU CB C 29.84 0.05 . - 836 148 GLU N N 118.69 0.05 . - 837 149 LEU H H 7.79 0.02 . - 838 149 LEU HA H 4.21 0.02 . - 839 149 LEU C C 177.66 0.05 . - 840 149 LEU CA C 55.73 0.05 . - 841 149 LEU CB C 42.92 0.05 . - 842 149 LEU N N 118.69 0.05 . - 843 150 GLY H H 7.91 0.02 . - 844 150 GLY HA2 H 3.88 0.02 . - 845 150 GLY C C 178.21 0.05 . - 846 150 GLY CA C 45.91 0.05 . - 847 150 GLY N N 106.68 0.05 . - 848 151 TYR H H 7.74 0.02 . - 849 151 TYR HA H 4.46 0.02 . - 850 151 TYR C C 174.73 0.05 . - 851 151 TYR CA C 58.27 0.05 . - 852 151 TYR CB C 39.15 0.05 . - 853 151 TYR N N 119.06 0.05 . - 854 152 GLN H H 8.08 0.02 . - 855 152 GLN HA H 4.28 0.02 . - 856 152 GLN C C 176.18 0.05 . - 857 152 GLN CA C 55.76 0.05 . - 858 152 GLN CB C 30.31 0.05 . - 859 152 GLN N N 121.31 0.05 . - 860 153 GLY H H 7.34 0.02 . - 861 153 GLY HA2 H 3.69 0.02 . - 862 153 GLY C C 175.59 0.05 . - 863 153 GLY CA C 46.34 0.05 . - 864 153 GLY N N 114.18 0.05 . - - stop_ - -save_ - - -####################################### -# Cited references within the entry # -####################################### - -save_ref_1 - _Saveframe_category citation - - _MEDLINE_UI_code 98120979 - -save_ - - -save_ref_2 - _Saveframe_category citation - - _MEDLINE_UI_code 98055460 - -save_ - - -save_ref_3 - _Saveframe_category citation - - _MEDLINE_UI_code 96026357 - -save_ - diff --git a/train_model/shifts/bmr4570.str.corr b/train_model/shifts/bmr4570.str.corr deleted file mode 100644 index 3ff732d..0000000 --- a/train_model/shifts/bmr4570.str.corr +++ /dev/null @@ -1,819 +0,0 @@ -data_4570 - -#Corrected using PDB structure: 1C8CA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 44 A HA 5.75 4.61 -# 62 K HA 4.15 5.34 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.05 N/A N/A N/A N/A -0.08 -# -#bmr4570.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr4570.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.04 N/A N/A N/A N/A +/-0.08 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.790 N/A N/A N/A N/A 0.656 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.163 N/A N/A N/A N/A 0.295 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -NMR Study of Sso7d Mutant (F31A) Minimized Average Structure -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 CONSONNI R. . . - 2 SANTOMO L. . . - 3 ZETTA L. . . - - stop_ - - _BMRB_accession_number 4570 - _BMRB_flat_file_name bmr4570.str - _Entry_type new - _Submission_date 2000-01-10 - _Accession_date 2000-01-10 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 259 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2003-08-21 update BMRB "Addition of relation loop" - 2001-01-14 original author "Original release" - - stop_ - - loop_ - _Related_BMRB_accession_number - _Relationship - - 5909 "Sso7d monomer" - 5910 "Sso7d V30I mutant" - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -A Single-Point Mutation in the Extreme Heat- and Pressure-Resistant Sso7d From -Sulfolobus Solfataricus Leads to a Major Rearrangement of the Hydrophobic Core -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code 99435745 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Consonni R. . . - 2 Santomo L. . . - 3 Fusi P. . . - 4 Tortora P. . . - 5 Zetta L. . . - - stop_ - - _Journal_abbreviation Biochemistry - _Journal_name_full Biochemistry - _Journal_volume 38 - _Journal_issue 39 - _Page_first 12709 - _Page_last 12717 - _Year 1999 - - loop_ - _Keyword - - "RNASE and DNA-Binding Protein" - "Thermostable Ribonuclease" - 3D-Structure - NMR - "Sulfolobus Solfataricus" - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_Sso7d - _Saveframe_category molecular_system - - _Mol_system_name SSO7D - _Abbreviation_common Sso7d - _Enzyme_commission_number 3.1.27.- - - loop_ - _Mol_system_component_name - _Mol_label - - "Sso7d, F31A mutant" $Sso7d-F31A_mutant - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state "not present" - - loop_ - _Biological_function - - dna-binding - rnase - - stop_ - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - pdb 1b4o "Endoribonuclease P2" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_Sso7d-F31A_mutant - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common SSO7D - _Name_variant F31A - _Abbreviation_common "Sso7d-F31A mutant" - _Molecular_mass 6958 - _Mol_thiol_state "not present" - _Details -; -DNA binding protein endowed with ribonucleolityc activity -; - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 62 - _Mol_residue_sequence -; -ATVKFKYKGEEKQVDISKIK -KVWRVGKMISATYDEGGGKT -GRGAVSEKDAPKELLQMLEK -QK -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 ALA 2 THR 3 VAL 4 LYS 5 PHE - 6 LYS 7 TYR 8 LYS 9 GLY 10 GLU - 11 GLU 12 LYS 13 GLN 14 VAL 15 ASP - 16 ILE 17 SER 18 LYS 19 ILE 20 LYS - 21 LYS 22 VAL 23 TRP 24 ARG 25 VAL - 26 GLY 27 LYS 28 MET 29 ILE 30 SER - 31 ALA 32 THR 33 TYR 34 ASP 35 GLU - 36 GLY 37 GLY 38 GLY 39 LYS 40 THR - 41 GLY 42 ARG 43 GLY 44 ALA 45 VAL - 46 SER 47 GLU 48 LYS 49 ASP 50 ALA - 51 PRO 52 LYS 53 GLU 54 LEU 55 LEU - 56 GLN 57 MET 58 LEU 59 GLU 60 LYS - 61 GLN 62 LYS - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-06-24 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1B4O "Nmr Study Of Sso7d Mutant (F31a) MinimizedAverage Structure" 100.00 62 100 100 2e-28 - PDB 1JIC "Solution Nmr Structure Of Recombinant Sso7dWith Rnase Activity, Minimized Average Structure" 100.00 62 98 98 8e-28 - PDB 1SSO "Sso7d (Nmr, Minimized Average Structure)" 100.00 62 98 98 8e-28 - PDB 1BBX "C Chain C, Non-Specific Protein-DnaInteractions In The Sso7d-Dna Complex, Nmr, 1 Structure" 98.41 63 98 98 8e-28 - DBJ BAA28274.1 "Ssh7a [Sulfolobus shibatae]" 96.88 64 98 98 8e-28 - GenBank AAB25172.1 "ribonuclease p2 [Sulfolobussolfataricus, MT-4, ATCC 49155, Peptide, 62 aa]" 100.00 62 98 98 8e-28 - GenBank AAK42090.1 "7 KD DNA-binding protein (SSO7D)(SSH7A) (ssh7A /Sso7d-2) [Sulfolobus solfataricus P2]" 96.88 64 98 98 8e-28 - GenBank AAK42212.1 "7 KD DNA-binding protein (SSO7D)(SSH7A) (ssh7A /Sso7d-3) [Sulfolobus solfataricus P2]" 96.88 64 98 98 8e-28 - PIR E90369 "hypothetical protein ssh7A /Sso7d-3[imported] - Sulfolobus solfataricus" 96.88 64 98 98 8e-28 - PRF 1908252A ribonuclease 100.00 62 98 98 8e-28 - REF NP_343300.1 "7 KD DNA-binding protein (SSO7D)(SSH7A) (ssh7A /Sso7d-2) [Sulfolobus solfataricus P2]" 96.88 64 98 98 8e-28 - REF NP_343422.1 "7 KD DNA-binding protein (SSO7D)(SSH7A) (ssh7A /Sso7d-3) [Sulfolobus solfataricus P2]" 96.88 64 98 98 8e-28 - SWISS-PROT P61990 "DN71_SULSH DNA-binding protein 7a (7 kDaDNA-binding protein a) (Ssh7a) (Endoribonuclease P2)" 96.88 64 98 98 8e-28 - SWISS-PROT P61991 "DN71_SULSO DNA-binding protein 7a (7 kDaDNA-binding protein a) (Endoribonuclease P2) (p7ss)" 96.88 64 98 98 8e-28 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - _Strain - - $Sso7d-F31A_mutant "Sulfolobus solfataricus" 2287 Archaea . Sulfolobus solfataricus choli - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - - $Sso7d-F31A_mutant 'recombinant technology' "ESCHERICHIA COLI" "ESCHERICHIA COLI" . "BL21 (DE3) PLYSE" - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $Sso7d-F31A_mutant 2.0 mM . - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_software_FELIX - _Saveframe_category software - - _Name FELIX - _Version 970 - - loop_ - _Vendor - _Address - _Electronic_address - - 'Molecular Simulations Inc.' - -; -9685 Scranton Road -San Diego CA 92121-2777 -USA -; - http://www.msi.com/ - - - stop_ - - loop_ - _Task - - 'resonance assignments' - - stop_ - - loop_ - _Operating_system - _Operating_system_version - _Hardware_code - - IRIX64 6.5 IP30 - - stop_ - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer - _Saveframe_category NMR_spectrometer - - _Manufacturer BRUKER - _Model DMX - _Field_strength 500 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Details -; -DQF-COSY -GE-TOCSY -GE-NOESY -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_cond_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pD 4.5 0.1 n/a - temperature 300 0.1 K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - TSP H 2 'methyl deuterium' ppm 0.00 internal direct cylindrical internal parallel . - DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_alashifts_bmrb.txt - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_cond_1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name "Sso7d, F31A mutant" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 ALA HA H 4.25 0.01 1 - 2 1 ALA HB H 1.48 0.01 1 - 3 2 THR H H 8.49 0.01 1 - 4 2 THR HA H 5.03 0.01 1 - 5 2 THR HB H 3.82 0.01 1 - 6 3 VAL H H 8.78 0.01 1 - 7 3 VAL HA H 4.12 0.01 1 - 8 3 VAL HB H 1.43 0.01 1 - 9 3 VAL HG1 H 0.55 0.01 2 - 10 3 VAL HG2 H 0.07 0.01 2 - 11 4 LYS H H 8.14 0.01 1 - 12 4 LYS HA H 4.69 0.01 1 - 13 4 LYS HG2 H 1.26 0.01 2 - 14 4 LYS HG3 H 1.08 0.01 2 - 15 5 PHE H H 8.52 0.01 1 - 16 5 PHE HA H 4.79 0.01 1 - 17 5 PHE HB2 H 3.07 0.01 2 - 18 5 PHE HB3 H 2.74 0.01 2 - 19 5 PHE HZ H 6.70 0.01 1 - 20 5 PHE HD1 H 6.79 0.01 3 - 21 5 PHE HE1 H 6.69 0.01 3 - 22 6 LYS H H 9.03 0.01 1 - 23 6 LYS HA H 5.33 0.01 1 - 24 6 LYS HG2 H 1.45 0.01 2 - 25 6 LYS HG3 H 1.36 0.01 2 - 26 7 TYR H H 8.84 0.01 1 - 27 7 TYR HA H 4.71 0.01 1 - 28 7 TYR HB2 H 3.36 0.01 2 - 29 7 TYR HB3 H 3.01 0.01 2 - 30 7 TYR HD1 H 7.23 0.01 3 - 31 7 TYR HE1 H 6.87 0.01 3 - 32 8 LYS H H 9.16 0.01 1 - 33 8 LYS HA H 3.70 0.01 1 - 34 8 LYS HG2 H 0.86 0.01 2 - 35 8 LYS HG3 H 0.59 0.01 2 - 36 9 GLY H H 8.56 0.01 1 - 37 9 GLY HA2 H 4.17 0.01 2 - 38 9 GLY HA3 H 3.70 0.01 2 - 39 10 GLU H H 7.98 0.01 1 - 40 10 GLU HA H 4.71 0.01 1 - 41 10 GLU HB2 H 2.24 0.01 2 - 42 10 GLU HB3 H 2.13 0.01 2 - 43 11 GLU H H 8.90 0.01 1 - 44 11 GLU HA H 5.27 0.01 1 - 45 11 GLU HB2 H 2.02 0.01 2 - 46 11 GLU HB3 H 1.92 0.01 2 - 47 12 LYS H H 9.03 0.01 1 - 48 12 LYS HA H 4.62 0.01 1 - 49 13 GLN H H 8.65 0.01 1 - 50 13 GLN HA H 4.85 0.01 1 - 51 13 GLN HB2 H 2.06 0.01 2 - 52 13 GLN HB3 H 1.88 0.01 2 - 53 14 VAL H H 8.93 0.01 1 - 54 14 VAL HA H 4.12 0.01 1 - 55 14 VAL HB H 1.48 0.01 1 - 56 14 VAL HG1 H 0.42 0.01 2 - 57 14 VAL HG2 H 0.13 0.01 2 - 58 15 ASP H H 8.74 0.01 1 - 59 15 ASP HA H 4.63 0.01 1 - 60 15 ASP HB2 H 2.62 0.01 2 - 61 15 ASP HB3 H 2.59 0.01 2 - 62 16 ILE H H 8.38 0.01 1 - 63 16 ILE HA H 3.77 0.01 1 - 64 16 ILE HB H 1.86 0.01 1 - 65 16 ILE HG12 H 1.46 0.01 2 - 66 16 ILE HG13 H 1.17 0.01 2 - 67 16 ILE HG2 H 0.89 0.01 1 - 68 16 ILE HD1 H 0.67 0.01 1 - 69 17 SER H H 8.91 0.01 1 - 70 17 SER HA H 4.29 0.01 1 - 71 18 LYS H H 8.12 0.01 1 - 72 18 LYS HA H 4.57 0.01 1 - 73 18 LYS HB2 H 2.47 0.01 2 - 74 18 LYS HB3 H 2.02 0.01 2 - 75 18 LYS HG2 H 1.70 0.01 2 - 76 18 LYS HG3 H 1.50 0.01 2 - 77 19 ILE H H 7.50 0.01 1 - 78 19 ILE HA H 4.04 0.01 1 - 79 19 ILE HB H 2.07 0.01 1 - 80 19 ILE HG12 H 1.73 0.01 2 - 81 19 ILE HG13 H 1.27 0.01 2 - 82 19 ILE HG2 H 0.96 0.01 1 - 83 19 ILE HD1 H 0.89 0.01 1 - 84 20 LYS H H 9.07 0.01 1 - 85 20 LYS HA H 4.52 0.01 1 - 86 21 LYS H H 7.53 0.01 1 - 87 21 LYS HA H 4.75 0.01 1 - 88 22 VAL H H 8.40 0.01 1 - 89 22 VAL HA H 5.43 0.01 1 - 90 22 VAL HB H 1.90 0.01 1 - 91 23 TRP H H 9.23 0.01 1 - 92 23 TRP HA H 4.96 0.01 1 - 93 23 TRP HB2 H 3.51 0.01 2 - 94 23 TRP HB3 H 3.24 0.01 2 - 95 23 TRP HD1 H 7.01 0.01 1 - 96 23 TRP HE3 H 7.20 0.01 1 - 97 23 TRP HZ3 H 6.91 0.01 1 - 98 23 TRP HH2 H 6.91 0.01 1 - 99 23 TRP HZ2 H 7.36 0.01 1 - 100 24 ARG H H 8.85 0.01 1 - 101 24 ARG HA H 4.94 0.01 1 - 102 24 ARG HB2 H 1.88 0.01 2 - 103 24 ARG HB3 H 1.74 0.01 2 - 104 24 ARG HG2 H 1.62 0.01 2 - 105 24 ARG HG3 H 1.53 0.01 2 - 106 24 ARG HD2 H 3.31 0.01 2 - 107 24 ARG HD3 H 3.24 0.01 2 - 108 24 ARG HE H 7.65 0.01 1 - 109 25 VAL H H 8.68 0.01 1 - 110 25 VAL HA H 4.26 0.01 1 - 111 25 VAL HB H 2.05 0.01 1 - 112 25 VAL HG1 H 1.03 0.01 2 - 113 25 VAL HG2 H 0.98 0.01 2 - 114 26 GLY H H 9.18 0.01 1 - 115 26 GLY HA2 H 4.04 0.01 2 - 116 26 GLY HA3 H 3.71 0.01 2 - 117 27 LYS H H 8.93 0.01 1 - 118 27 LYS HA H 4.46 0.01 1 - 119 28 MET H H 8.17 0.01 1 - 120 28 MET HA H 5.04 0.01 1 - 121 28 MET HB2 H 2.22 0.01 2 - 122 28 MET HB3 H 1.84 0.01 2 - 123 28 MET HG2 H 2.66 0.01 2 - 124 28 MET HG3 H 2.50 0.01 2 - 125 29 ILE H H 9.29 0.01 1 - 126 29 ILE HA H 4.47 0.01 1 - 127 29 ILE HB H 1.95 0.01 1 - 128 29 ILE HG12 H 1.32 0.01 2 - 129 29 ILE HG13 H 1.10 0.01 2 - 130 29 ILE HG2 H 0.74 0.01 1 - 131 29 ILE HD1 H 0.72 0.01 1 - 132 30 SER H H 8.81 0.01 1 - 133 30 SER HA H 4.97 0.01 1 - 134 30 SER HB2 H 2.50 0.01 2 - 135 30 SER HB3 H 2.23 0.01 2 - 136 31 ALA H H 8.28 0.01 1 - 137 31 ALA HA H 5.45 0.01 1 - 138 31 ALA HB H 1.23 0.01 1 - 139 32 THR H H 8.81 0.01 1 - 140 32 THR HA H 5.31 0.01 1 - 141 32 THR HB H 4.15 0.01 1 - 142 33 TYR H H 8.21 0.01 1 - 143 33 TYR HA H 5.34 0.01 1 - 144 33 TYR HB2 H 2.71 0.01 2 - 145 33 TYR HB3 H 2.60 0.01 2 - 146 33 TYR HD1 H 6.29 0.01 3 - 147 33 TYR HE1 H 6.18 0.01 3 - 148 34 ASP H H 8.87 0.01 1 - 149 34 ASP HA H 4.79 0.01 1 - 150 34 ASP HB2 H 2.96 0.01 2 - 151 34 ASP HB3 H 2.69 0.01 2 - 152 35 GLU H H 8.53 0.01 1 - 153 35 GLU HA H 4.56 0.01 1 - 154 36 GLY H H 8.56 0.01 1 - 155 36 GLY HA2 H 4.48 0.01 2 - 156 36 GLY HA3 H 3.85 0.01 2 - 157 37 GLY H H 8.87 0.01 1 - 158 38 GLY H H 9.02 0.01 1 - 159 38 GLY HA2 H 4.17 0.01 2 - 160 38 GLY HA3 H 3.69 0.01 2 - 161 39 LYS H H 7.54 0.01 1 - 162 39 LYS HA H 4.48 0.01 1 - 163 40 THR H H 8.62 0.01 1 - 164 40 THR HA H 4.88 0.01 1 - 165 40 THR HB H 3.92 0.01 1 - 166 41 GLY H H 8.71 0.01 1 - 167 41 GLY HA2 H 4.10 0.01 2 - 168 41 GLY HA3 H 2.71 0.01 2 - 169 42 ARG H H 7.66 0.01 1 - 170 42 ARG HA H 5.08 0.01 1 - 171 42 ARG HB2 H 1.58 0.01 2 - 172 42 ARG HB3 H 1.41 0.01 2 - 173 42 ARG HG2 H 1.32 0.01 2 - 174 42 ARG HG3 H 1.19 0.01 2 - 175 42 ARG HE H 7.12 0.01 1 - 176 43 GLY H H 8.13 0.01 1 - 177 43 GLY HA2 H 4.26 0.01 2 - 178 43 GLY HA3 H 3.44 0.01 2 - 179 44 ALA H H 8.41 0.01 1 - 180 44 ALA HA H 5.79 0.01 1 - 181 44 ALA HB H 1.39 0.01 1 - 182 45 VAL H H 9.38 0.01 1 - 183 45 VAL HA H 4.71 0.01 1 - 184 45 VAL HB H 2.08 0.01 1 - 185 45 VAL HG1 H 1.01 0.01 2 - 186 45 VAL HG2 H 0.74 0.01 2 - 187 46 SER H H 9.03 0.01 1 - 188 46 SER HA H 4.91 0.01 1 - 189 46 SER HB2 H 4.15 0.01 2 - 190 46 SER HB3 H 3.97 0.01 2 - 191 47 GLU H H 8.77 0.01 1 - 192 47 GLU HA H 3.86 0.01 1 - 193 47 GLU HG2 H 2.35 0.01 2 - 194 47 GLU HG3 H 2.18 0.01 2 - 195 48 LYS H H 8.08 0.01 1 - 196 48 LYS HA H 4.14 0.01 1 - 197 49 ASP H H 7.53 0.01 1 - 198 49 ASP HA H 4.74 0.01 1 - 199 49 ASP HB2 H 2.89 0.01 2 - 200 49 ASP HB3 H 2.56 0.01 2 - 201 50 ALA H H 7.45 0.01 1 - 202 50 ALA HA H 4.32 0.01 1 - 203 50 ALA HB H 1.32 0.01 1 - 204 51 PRO HA H 4.72 0.01 1 - 205 51 PRO HB2 H 2.52 0.01 2 - 206 51 PRO HB3 H 2.18 0.01 2 - 207 51 PRO HG2 H 2.23 0.01 2 - 208 51 PRO HG3 H 1.86 0.01 2 - 209 51 PRO HD2 H 4.10 0.01 2 - 210 51 PRO HD3 H 3.39 0.01 2 - 211 52 LYS H H 9.11 0.01 1 - 212 52 LYS HA H 3.92 0.01 1 - 213 52 LYS HB2 H 1.93 0.01 2 - 214 52 LYS HB3 H 1.80 0.01 2 - 215 53 GLU H H 9.85 0.01 1 - 216 53 GLU HA H 3.98 0.01 1 - 217 53 GLU HB2 H 1.90 0.01 2 - 218 53 GLU HB3 H 1.80 0.01 2 - 219 53 GLU HG2 H 2.50 0.01 2 - 220 53 GLU HG3 H 2.27 0.01 2 - 221 54 LEU H H 7.43 0.01 1 - 222 54 LEU HA H 4.31 0.01 1 - 223 54 LEU HB2 H 1.96 0.01 2 - 224 54 LEU HB3 H 1.20 0.01 2 - 225 54 LEU HG H 1.62 0.01 1 - 226 54 LEU HD1 H 1.03 0.01 2 - 227 54 LEU HD2 H 0.87 0.01 2 - 228 55 LEU H H 7.36 0.01 1 - 229 55 LEU HA H 3.96 0.01 1 - 230 55 LEU HG H 1.58 0.01 1 - 231 55 LEU HD1 H 0.94 0.01 2 - 232 55 LEU HD2 H 0.80 0.01 2 - 233 56 GLN H H 8.27 0.01 1 - 234 56 GLN HA H 4.09 0.01 1 - 235 57 MET H H 7.44 0.01 1 - 236 57 MET HA H 4.14 0.01 1 - 237 57 MET HG2 H 2.92 0.01 2 - 238 57 MET HG3 H 2.55 0.01 2 - 239 58 LEU H H 7.49 0.01 1 - 240 58 LEU HA H 4.11 0.01 1 - 241 58 LEU HG H 1.70 0.01 1 - 242 59 GLU H H 7.84 0.01 1 - 243 59 GLU HA H 4.24 0.01 1 - 244 59 GLU HB2 H 2.14 0.01 2 - 245 59 GLU HB3 H 2.06 0.01 2 - 246 59 GLU HG2 H 2.42 0.01 2 - 247 59 GLU HG3 H 2.36 0.01 2 - 248 60 LYS H H 7.90 0.01 1 - 249 60 LYS HA H 4.34 0.01 1 - 250 60 LYS HB2 H 1.95 0.01 2 - 251 60 LYS HB3 H 1.86 0.01 2 - 252 61 GLN H H 8.09 0.01 1 - 253 61 GLN HA H 4.38 0.01 1 - 254 61 GLN HB2 H 2.28 0.01 2 - 255 61 GLN HB3 H 2.10 0.01 2 - 256 62 LYS H H 7.95 0.01 1 - 257 62 LYS HA H 4.20 0.01 1 - 258 62 LYS HB2 H 1.87 0.01 2 - 259 62 LYS HB3 H 1.79 0.01 2 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr4587.str.corr b/train_model/shifts/bmr4587.str.corr deleted file mode 100644 index 7deea7f..0000000 --- a/train_model/shifts/bmr4587.str.corr +++ /dev/null @@ -1,863 +0,0 @@ -data_4587 - -#Corrected using PDB structure: 1OKHB -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.05 N/A N/A N/A N/A -0.16 -# -#bmr4587.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr4587.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.04 N/A N/A N/A N/A +/-0.09 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.830 N/A N/A N/A N/A 0.793 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.140 N/A N/A N/A N/A 0.275 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -NMR STRUCTURAL DETERMINATION OF VISCOTOXIN A3 FROM VISCUM ALBUM L. -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 2 Ugolini R. . . - 3 Fogolari F. . . - 4 Schaller G. . . - 5 Urech K. . . - 6 Giannattasio M. . . - 7 Ragona L. . . - 8 Molinari H. . . - - stop_ - - _BMRB_accession_number 4587 - _BMRB_flat_file_name bmr4587.str - _Entry_type new - _Submission_date 2000-05-05 - _Accession_date 2000-09-07 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 264 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -NMR structural determination of viscotoxin A3 from Viscum album L -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code . - _PubMed_ID 10947973 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Romagnoli Silvia . . - 2 Ugolini Raffaella . . - 3 Fogolari Federico . . - 4 Schaller Gerhard . . - 5 Urech Konrad . . - 6 Giannattasio Matteo . . - 7 Ragona Laura . . - 8 Molinari Henriette . . - - stop_ - - _Journal_abbreviation 'Biochem. J.' - _Journal_name_full . - _Journal_volume 350 - _Journal_issue . - _Page_first 569 - _Page_last 577 - _Year 2000 - - loop_ - _Keyword - - THIONIN - "CONCENTRIC MOTIF" - HELIX-TURN-HELIX - "ALPHA-BETA PROTEIN" - "AMPHIPATHIC HELIX" - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_VTA3 - _Saveframe_category molecular_system - - _Mol_system_name "Viscotoxin A3 from Viscum album L." - _Abbreviation_common VTA3 - - loop_ - _Mol_system_component_name - _Mol_label - - "Viscotoxin A3" $VTA3 - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'all disulfide bound' - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1ED0 "A Chain A, Nmr Structural Determination Of Viscotoxin A3 From Viscum Album L" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_VTA3 - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "Viscotoxin A3" - _Name_variant . - _Abbreviation_common VTA3 - _Mol_thiol_state 'all disulfide bound' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 46 - _Mol_residue_sequence -; -KSCCPNTTGRNIYNACRLTG -APRPTCAKLSGCKIISGSTC -PSDYPK -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 LYS 2 SER 3 CYS 4 CYS 5 PRO - 6 ASN 7 THR 8 THR 9 GLY 10 ARG - 11 ASN 12 ILE 13 TYR 14 ASN 15 ALA - 16 CYS 17 ARG 18 LEU 19 THR 20 GLY - 21 ALA 22 PRO 23 ARG 24 PRO 25 THR - 26 CYS 27 ALA 28 LYS 29 LEU 30 SER - 31 GLY 32 CYS 33 LYS 34 ILE 35 ILE - 36 SER 37 GLY 38 SER 39 THR 40 CYS - 41 PRO 42 SER 43 ASP 44 TYR 45 PRO - 46 LYS - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1ED0 "A Chain A, Nmr Structural Determination OfViscotoxin A3 From Viscum Album L." 100.00 46 100 100 2e-22 - PDB 1OKH "A Chain A, Viscotoxin A3 From Viscum AlbumL." 100.00 46 100 100 2e-22 - GenBank AAB29759.1 "viscotoxin A3=thionin precursor {cloneThi2Va1.2} [Viscum album=mistletoe, Peptide, 111 aa]" 41.44 111 98 98 2e-21 - PIR VTVAA3 "viscotoxin A3 - European mistletoe" 100.00 46 98 98 9e-20 - PIR S16099 "viscotoxin - European mistletoe" 41.44 111 100 100 2e-22 - PRF 2007441A viscotoxin 41.44 111 100 100 2e-22 - SWISS-PROT P01538 "THN3_VISAL Viscotoxin A3 precursor" 41.44 111 100 100 2e-22 - - stop_ - -save_ - - - ######################################## - # Molecular bond linkage definitions # - ######################################## - -save_crosslink_bonds - _Saveframe_category crosslink_bonds - - - loop_ - _Bond_order - _Bond_type - _Atom_one_mol_system_component_name - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_atom_name - _Atom_two_mol_system_component_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_atom_name - - single disulfide "Viscotoxin A3" 3 CYS SG "Viscotoxin A3" 40 CYS SG - single disulfide "Viscotoxin A3" 4 CYS SG "Viscotoxin A3" 32 CYS SG - single disulfide "Viscotoxin A3" 16 CYS SG "Viscotoxin A3" 26 CYS SG - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $VTA3 "European mistletoe" 3972 Eukaryota Viridiplantae Viscum album - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $VTA3 'purified from the natural source' . . . . . - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Concentration_min_value - _Concentration_max_value - _Isotopic_labeling - - $VTA3 . mM 1.0 2.0 . - "H3PO4/NaOH aqueous buffer" 50 mM . . . - H2O 90 % . . . - D2O 10 % . . . - - stop_ - -save_ - - -save_sample_2 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Concentration_min_value - _Concentration_max_value - _Isotopic_labeling - - $VTA3 . mM 1.0 2.0 . - "H3PO4/NaOH aqueous buffer" 50 mM . . . - D2O 100 % . . . - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_DYANA - _Saveframe_category software - - _Name DYANA - _Version 1.4 - - loop_ - _Task - - "solution structure calculation" - - stop_ - -save_ - - -save_DISCOVER - _Saveframe_category software - - _Name DISCOVER - _Version 98 - - loop_ - _Task - - refinement - - stop_ - - _Details MSI - -save_ - - -save_XWINNMR - _Saveframe_category software - - _Name XWINNMR - _Version 1.2 - - loop_ - _Task - - collection - - stop_ - - _Details "Bruker Spectrospin" - -save_ - - -save_XEASY - _Saveframe_category software - - _Name XEASY - _Version 1.2 - - loop_ - _Task - - "data analysis" - - stop_ - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DRX - _Field_strength 500 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Details -; -2D NOESY -DQF-COSY -TOCSY -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_cond_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 3.6 . n/a - temperature 285 0.1 K - 'ionic strength' 50 . mM - pressure 1 . atm - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_ref_1 - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - TSP H 1 'methyl protons' ppm 0 internal direct . external parallel_to_Bo 1.0 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_set_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_cond_1 - _Chem_shift_reference_set_label $chemical_shift_ref_1 - _Mol_system_component_name "Viscotoxin A3" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 LYS HA H 4.17 . 1 - 2 1 LYS HB2 H 1.98 . 1 - 3 1 LYS HB3 H 1.98 . 1 - 4 1 LYS HG2 H 1.26 . 2 - 5 1 LYS HG3 H 1.73 . 2 - 6 1 LYS HD2 H 1.44 . 2 - 7 1 LYS HD3 H 1.56 . 2 - 8 1 LYS HE2 H 3.08 . 9 - 9 1 LYS HE3 H 3.08 . 9 - 10 1 LYS HZ H 7.59 . 1 - 11 2 SER H H 8.98 . 1 - 12 2 SER HA H 4.99 . 1 - 13 2 SER HB2 H 2.83 . 2 - 14 2 SER HB3 H 3.69 . 2 - 15 3 CYS H H 9.14 . 1 - 16 3 CYS HA H 5.00 . 1 - 17 3 CYS HB2 H 2.30 . 2 - 18 3 CYS HB3 H 4.37 . 2 - 19 4 CYS H H 9.44 . 1 - 20 4 CYS HA H 5.30 . 1 - 21 4 CYS HB2 H 2.65 . 2 - 22 4 CYS HB3 H 2.72 . 2 - 23 5 PRO HA H 4.45 . 1 - 24 5 PRO HB2 H 1.99 . 2 - 25 5 PRO HB3 H 2.12 . 2 - 26 5 PRO HG2 H 2.28 . 1 - 27 5 PRO HG3 H 2.28 . 1 - 28 5 PRO HD2 H 3.84 . 2 - 29 5 PRO HD3 H 4.02 . 2 - 30 6 ASN H H 6.98 . 1 - 31 6 ASN HA H 4.55 . 1 - 32 6 ASN HB2 H 3.31 . 1 - 33 6 ASN HB3 H 3.31 . 1 - 34 6 ASN HD21 H 7.91 . 2 - 35 6 ASN HD22 H 7.04 . 2 - 36 7 THR H H 9.13 . 1 - 37 7 THR HA H 3.91 . 1 - 38 7 THR HB H 4.16 . 1 - 39 7 THR HG2 H 1.30 . 1 - 40 8 THR H H 8.29 . 1 - 41 8 THR HA H 3.97 . 1 - 42 8 THR HB H 4.09 . 1 - 43 8 THR HG2 H 1.29 . 1 - 44 9 GLY H H 8.69 . 1 - 45 9 GLY HA2 H 3.60 . 2 - 46 9 GLY HA3 H 4.09 . 2 - 47 10 ARG H H 7.75 . 1 - 48 10 ARG HA H 4.59 . 1 - 49 10 ARG HB2 H 1.69 . 2 - 50 10 ARG HB3 H 2.19 . 2 - 51 10 ARG HG2 H 1.94 . 1 - 52 10 ARG HG3 H 1.94 . 1 - 53 10 ARG HD2 H 3.35 . 2 - 54 10 ARG HD3 H 3.51 . 2 - 55 10 ARG HE H 8.78 . 1 - 56 11 ASN H H 8.66 . 1 - 57 11 ASN HA H 4.60 . 1 - 58 11 ASN HB2 H 2.92 . 2 - 59 11 ASN HB3 H 3.15 . 2 - 60 11 ASN HD21 H 7.02 . 2 - 61 11 ASN HD22 H 7.79 . 2 - 62 12 ILE H H 8.54 . 1 - 63 12 ILE HA H 3.80 . 1 - 64 12 ILE HB H 1.87 . 1 - 65 12 ILE HG12 H 1.10 . 2 - 66 12 ILE HG13 H 1.99 . 2 - 67 12 ILE HG2 H 0.93 . 1 - 68 12 ILE HD1 H 0.87 . 1 - 69 13 TYR H H 9.09 . 1 - 70 13 TYR HA H 3.68 . 1 - 71 13 TYR HB2 H 3.16 . 2 - 72 13 TYR HB3 H 3.19 . 2 - 73 13 TYR HD1 H 6.92 . 1 - 74 13 TYR HD2 H 6.92 . 1 - 75 13 TYR HE1 H 6.78 . 1 - 76 13 TYR HE2 H 6.78 . 1 - 77 14 ASN H H 9.05 . 1 - 78 14 ASN HA H 4.33 . 1 - 79 14 ASN HB2 H 2.90 . 2 - 80 14 ASN HB3 H 3.07 . 2 - 81 14 ASN HD21 H 7.06 . 2 - 82 14 ASN HD22 H 7.89 . 2 - 83 15 ALA H H 8.11 . 1 - 84 15 ALA HA H 4.14 . 1 - 85 15 ALA HB H 1.50 . 1 - 86 16 CYS H H 8.18 . 1 - 87 16 CYS HA H 4.31 . 1 - 88 16 CYS HB2 H 3.04 . 2 - 89 16 CYS HB3 H 3.28 . 2 - 90 17 ARG H H 8.75 . 1 - 91 17 ARG HA H 3.97 . 1 - 92 17 ARG HB2 H 1.77 . 2 - 93 17 ARG HB3 H 1.86 . 2 - 94 17 ARG HG2 H 0.96 . 2 - 95 17 ARG HG3 H 1.47 . 2 - 96 17 ARG HD2 H 2.64 . 2 - 97 17 ARG HD3 H 3.18 . 2 - 98 17 ARG HE H 7.47 . 1 - 99 17 ARG HH11 H 6.62 . 1 - 100 17 ARG HH12 H 6.62 . 1 - 101 17 ARG HH21 H 7.14 . 1 - 102 17 ARG HH22 H 7.14 . 1 - 103 18 LEU H H 7.82 . 1 - 104 18 LEU HA H 4.22 . 1 - 105 18 LEU HB2 H 1.86 . 2 - 106 18 LEU HB3 H 1.92 . 2 - 107 18 LEU HG H 1.68 . 1 - 108 18 LEU HD1 H 0.92 . 2 - 109 18 LEU HD2 H 0.95 . 2 - 110 19 THR H H 7.49 . 1 - 111 19 THR HA H 4.45 . 1 - 112 19 THR HB H 4.51 . 1 - 113 19 THR HG2 H 1.44 . 1 - 114 20 GLY H H 7.97 . 1 - 115 20 GLY HA2 H 3.65 . 2 - 116 20 GLY HA3 H 4.35 . 2 - 117 21 ALA H H 6.93 . 1 - 118 21 ALA HA H 4.52 . 1 - 119 21 ALA HB H 1.21 . 1 - 120 22 PRO HA H 4.45 . 1 - 121 22 PRO HB2 H 2.00 . 2 - 122 22 PRO HB3 H 2.55 . 2 - 123 22 PRO HG2 H 2.12 . 1 - 124 22 PRO HG3 H 2.12 . 1 - 125 22 PRO HD2 H 3.50 . 2 - 126 22 PRO HD3 H 3.96 . 2 - 127 23 ARG H H 9.30 . 1 - 128 23 ARG HA H 3.88 . 1 - 129 23 ARG HB2 H 1.88 . 2 - 130 23 ARG HB3 H 1.98 . 2 - 131 23 ARG HG2 H 1.64 . 1 - 132 23 ARG HG3 H 1.64 . 1 - 133 23 ARG HD2 H 3.15 . 2 - 134 23 ARG HD3 H 3.27 . 2 - 135 23 ARG HE H 7.87 . 1 - 136 24 PRO HA H 4.37 . 1 - 137 24 PRO HB2 H 2.00 . 2 - 138 24 PRO HB3 H 2.40 . 2 - 139 24 PRO HG2 H 2.00 . 2 - 140 24 PRO HG3 H 2.14 . 2 - 141 24 PRO HD2 H 3.86 . 2 - 142 24 PRO HD3 H 3.96 . 2 - 143 25 THR H H 6.91 . 1 - 144 25 THR HA H 4.01 . 1 - 145 25 THR HB H 4.25 . 1 - 146 25 THR HG2 H 1.21 . 1 - 147 26 CYS H H 7.97 . 1 - 148 26 CYS HA H 4.72 . 1 - 149 26 CYS HB2 H 2.27 . 2 - 150 26 CYS HB3 H 2.73 . 2 - 151 27 ALA H H 9.61 . 1 - 152 27 ALA HA H 3.94 . 1 - 153 27 ALA HB H 1.51 . 1 - 154 28 LYS H H 7.67 . 1 - 155 28 LYS HA H 4.12 . 1 - 156 28 LYS HB2 H 2.03 . 1 - 157 28 LYS HB3 H 2.03 . 1 - 158 28 LYS HG2 H 1.52 . 2 - 159 28 LYS HG3 H 1.56 . 2 - 160 28 LYS HD2 H 1.74 . 1 - 161 28 LYS HD3 H 1.74 . 1 - 162 28 LYS HE2 H 3.02 . 9 - 163 28 LYS HE3 H 3.02 . 9 - 164 28 LYS HZ H 7.64 . 1 - 165 29 LEU H H 7.83 . 1 - 166 29 LEU HA H 4.20 . 1 - 167 29 LEU HB2 H 1.66 . 2 - 168 29 LEU HB3 H 1.73 . 2 - 169 29 LEU HG H 0.87 . 1 - 170 29 LEU HD1 H 0.87 . 2 - 171 29 LEU HD2 H 0.90 . 2 - 172 30 SER H H 7.63 . 1 - 173 30 SER HA H 4.32 . 1 - 174 30 SER HB2 H 3.75 . 2 - 175 30 SER HB3 H 4.80 . 2 - 176 30 SER HG H 5.82 . 1 - 177 31 GLY H H 8.03 . 1 - 178 31 GLY HA2 H 3.98 . 2 - 179 31 GLY HA3 H 4.39 . 2 - 180 32 CYS H H 8.09 . 1 - 181 32 CYS HA H 5.00 . 1 - 182 32 CYS HB2 H 2.40 . 2 - 183 32 CYS HB3 H 3.03 . 2 - 184 33 LYS H H 9.06 . 1 - 185 33 LYS HA H 4.53 . 1 - 186 33 LYS HB2 H 1.29 . 1 - 187 33 LYS HB3 H 1.29 . 1 - 188 33 LYS HG2 H 0.70 . 2 - 189 33 LYS HG3 H 1.04 . 2 - 190 33 LYS HD2 H 0.92 . 2 - 191 33 LYS HD3 H 1.12 . 2 - 192 33 LYS HE2 H 2.44 . 2 - 193 33 LYS HE3 H 2.51 . 2 - 194 33 LYS HZ H 7.49 . 1 - 195 34 ILE H H 8.63 . 1 - 196 34 ILE HA H 4.60 . 1 - 197 34 ILE HB H 1.89 . 1 - 198 34 ILE HG12 H 1.13 . 9 - 199 34 ILE HG13 H 1.30 . 9 - 200 34 ILE HG2 H 0.72 . 1 - 201 34 ILE HD1 H 0.65 . 1 - 202 35 ILE H H 8.82 . 1 - 203 35 ILE HA H 4.79 . 1 - 204 35 ILE HB H 2.03 . 1 - 205 35 ILE HG12 H 0.99 . 9 - 206 35 ILE HG13 H 1.29 . 9 - 207 35 ILE HG2 H 0.73 . 1 - 208 35 ILE HD1 H 0.58 . 1 - 209 36 SER H H 8.84 . 1 - 210 36 SER HA H 4.56 . 1 - 211 36 SER HB2 H 3.86 . 2 - 212 36 SER HB3 H 3.89 . 2 - 213 37 GLY H H 7.84 . 1 - 214 37 GLY HA2 H 4.05 . 2 - 215 37 GLY HA3 H 4.21 . 2 - 216 38 SER H H 8.40 . 1 - 217 38 SER HA H 4.54 . 1 - 218 38 SER HB2 H 3.89 . 2 - 219 38 SER HB3 H 3.92 . 2 - 220 39 THR H H 7.94 . 1 - 221 39 THR HA H 4.51 . 1 - 222 39 THR HB H 3.89 . 1 - 223 39 THR HG2 H 1.18 . 1 - 224 40 CYS H H 9.27 . 1 - 225 40 CYS HA H 4.80 . 1 - 226 40 CYS HB2 H 2.62 . 2 - 227 40 CYS HB3 H 3.69 . 2 - 228 41 PRO HA H 4.67 . 1 - 229 41 PRO HB2 H 2.33 . 2 - 230 41 PRO HB3 H 2.45 . 2 - 231 41 PRO HG2 H 2.04 . 2 - 232 41 PRO HG3 H 2.20 . 2 - 233 41 PRO HD2 H 3.64 . 2 - 234 41 PRO HD3 H 3.85 . 2 - 235 42 SER H H 8.97 . 1 - 236 42 SER HA H 4.05 . 1 - 237 42 SER HB2 H 3.93 . 1 - 238 42 SER HB3 H 3.93 . 1 - 239 43 ASP H H 8.65 . 1 - 240 43 ASP HA H 4.54 . 1 - 241 43 ASP HB2 H 2.77 . 2 - 242 43 ASP HB3 H 2.80 . 2 - 243 44 TYR H H 7.79 . 1 - 244 44 TYR HA H 4.38 . 1 - 245 44 TYR HB2 H 2.39 . 2 - 246 44 TYR HB3 H 2.46 . 2 - 247 45 PRO HA H 4.56 . 1 - 248 45 PRO HB2 H 2.07 . 1 - 249 45 PRO HB3 H 2.07 . 1 - 250 45 PRO HG2 H 1.67 . 2 - 251 45 PRO HG3 H 2.07 . 2 - 252 45 PRO HD2 H 3.41 . 1 - 253 45 PRO HD3 H 3.41 . 1 - 254 46 LYS H H 8.36 . 1 - 255 46 LYS HA H 4.36 . 1 - 256 46 LYS HB2 H 1.17 . 1 - 257 46 LYS HB3 H 1.17 . 1 - 258 46 LYS HG2 H 1.79 . 1 - 259 46 LYS HG3 H 1.79 . 1 - 260 46 LYS HD2 H 1.47 . 2 - 261 46 LYS HD3 H 1.61 . 2 - 262 46 LYS HE2 H 2.93 . 2 - 263 46 LYS HE3 H 3.00 . 2 - 264 46 LYS HZ H 7.67 . 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr4633.str.corr b/train_model/shifts/bmr4633.str.corr deleted file mode 100644 index 8d7b5aa..0000000 --- a/train_model/shifts/bmr4633.str.corr +++ /dev/null @@ -1,1068 +0,0 @@ -data_4633 - -#Corrected using PDB structure: 1MOLB -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 72 D HA 6.22 5.51 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.05 N/A N/A N/A N/A -0.13 -# -#bmr4633.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr4633.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.04 N/A N/A N/A N/A +/-0.07 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.897 N/A N/A N/A N/A 0.782 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.165 N/A N/A N/A N/A 0.303 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Solution Structure, Backbone Dynamics, and stability of a Double Mutant -Single-Chain Monellin. Structural origin of sweetness -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Sung Y. H . - 2 Shin J. . . - 3 Chang H. J. . - 4 Cho J. M. . - 5 Lee W. . . - - stop_ - - _BMRB_accession_number 4633 - _BMRB_flat_file_name bmr4633.str - _Entry_type new - _Submission_date 2000-09-18 - _Accession_date 2001-03-10 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 526 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Solution Structure, Backbone Dynamics, and stability of a Double Mutant -Single-Chain Monellin. Structural origin of sweetness -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code 21276467 - _PubMed_ID 11279156 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Sung Y. H. . - 2 Shin J. . . - 3 Chang H. J. . - 4 Cho J. M. . - 5 Lee W. . . - - stop_ - - _Journal_abbreviation "J. Biol. Chem." - _Journal_volume 276 - _Journal_issue 22 - _Page_first 19624 - _Page_last 19630 - _Year 2001 - - loop_ - _Keyword - - "beta-sheet" - "alpha-helix" - "loop" - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_MONELLIN - _Saveframe_category molecular_system - - _Mol_system_name MONELLIN - _Abbreviation_common MONELLIN - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - MONELLIN $MONELLIN - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'all free' - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1FUW ? . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_MONELLIN - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common MONELLIN - _Name_variant . - _Abbreviation_common MONELLIN - _Mol_thiol_state 'all free' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 91 - _Mol_residue_sequence -; -GEWEIIEIGPFYQNLGKFAV -DEENKIGQYGRLTFNKVIKP -CMKKTIYENEREIKGYEYQL -YVYASDKLFRADISEDYKTR -GRKLLRFNGPV -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 GLY 2 GLU 3 TRP 4 GLU 5 ILE - 6 ILE 7 GLU 8 ILE 9 GLY 10 PRO - 11 PHE 12 TYR 13 GLN 14 ASN 15 LEU - 16 GLY 17 LYS 18 PHE 19 ALA 20 VAL - 21 ASP 22 GLU 23 GLU 24 ASN 25 LYS - 26 ILE 27 GLY 28 GLN 29 TYR 30 GLY - 31 ARG 32 LEU 33 THR 34 PHE 35 ASN - 36 LYS 37 VAL 38 ILE 39 LYS 40 PRO - 41 CYS 42 MET 43 LYS 44 LYS 45 THR - 46 ILE 47 TYR 48 GLU 49 ASN 50 GLU - 51 ARG 52 GLU 53 ILE 54 LYS 55 GLY - 56 TYR 57 GLU 58 TYR 59 GLN 60 LEU - 61 TYR 62 VAL 63 TYR 64 ALA 65 SER - 66 ASP 67 LYS 68 LEU 69 PHE 70 ARG - 71 ALA 72 ASP 73 ILE 74 SER 75 GLU - 76 ASP 77 TYR 78 LYS 79 THR 80 ARG - 81 GLY 82 ARG 83 LYS 84 LEU 85 LEU - 86 ARG 87 PHE 88 ASN 89 GLY 90 PRO - 91 VAL - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-04-29 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1FUW "A Chain A, Solution Structure And BackboneDynamics Of A Double Mutant Single-Chain Monellin(Scm)Determined By Nuclear Magnetic Resonance Spectroscopy" 100.00 91 99 99 2e-47 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $MONELLIN "Serendipity berry" 3457 Eukaryota Viridiplantae Dioscoreophyllum cumminsii - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $MONELLIN 'recombinant technology' Bacteria Escherichia coli BL21(DE3) PET21 - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $MONELLIN 2 mM . - 'photassium phosphate' 50 mM . - H20 90 % . - D20 10 % . - - stop_ - -save_ - - -save_sample_2 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $MONELLIN 2 mM [U-15N] - 'photassium phosphate' 50 mM . - H20 90 % . - D20 10 % . - - stop_ - -save_ - - -save_sample_3 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $MONELLIN 2 mM . - 'photassium phosphate' 50 mM . - D20 100 % . - - stop_ - -save_ - - -save_sample_4 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $MONELLIN 2 mM [U-15N] - 'photassium phosphate' 50 mM . - D20 100 % . - - stop_ - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DRX - _Field_strength 500 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -2D NOESY -3D 15N-separated NOESY -DQF-COSY -HNHA -HSQC(exchange) -2D NOESY -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_cond_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 7.0 . n/a - temperature 298 . K - pressure 1 . atm - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - . H 1 . ppm . . . . . . . - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_set_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_cond_1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name MONELLIN - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 2 GLU H H 8.15 . . - 2 2 GLU HA H 4.31 . . - 3 2 GLU HB2 H 2.10 . . - 4 2 GLU HB3 H 2.10 . . - 5 2 GLU HG2 H 2.07 . . - 6 2 GLU HG3 H 2.07 . . - 7 3 TRP H H 8.20 . . - 8 3 TRP HA H 4.96 . . - 9 3 TRP HB2 H 3.08 . . - 10 3 TRP HB3 H 3.08 . . - 11 3 TRP HD1 H 7.27 . . - 12 3 TRP HE3 H 7.39 . . - 13 3 TRP HZ2 H 7.66 . . - 14 3 TRP HZ3 H 7.27 . . - 15 3 TRP HH2 H 7.12 . . - 16 4 GLU H H 9.46 . . - 17 4 GLU HA H 4.79 . . - 18 4 GLU HB2 H 2.10 . . - 19 4 GLU HB3 H 2.10 . . - 20 4 GLU HG2 H 2.28 . . - 21 4 GLU HG3 H 2.28 . . - 22 5 ILE H H 8.74 . . - 23 5 ILE HA H 4.86 . . - 24 5 ILE HB H 1.89 . . - 25 5 ILE HG12 H 1.28 . . - 26 5 ILE HG13 H 1.28 . . - 27 5 ILE HD1 H 1.03 . . - 28 6 ILE H H 8.69 . . - 29 6 ILE HA H 4.85 . . - 30 6 ILE HB H 1.98 . . - 31 6 ILE HG12 H 1.45 . . - 32 6 ILE HG13 H 1.45 . . - 33 6 ILE HD1 H 2.96 . . - 34 7 GLU H H 8.42 . . - 35 7 GLU HA H 4.26 . . - 36 7 GLU HB2 H 2.06 . . - 37 7 GLU HB3 H 2.06 . . - 38 7 GLU HG2 H 2.43 . . - 39 7 GLU HG3 H 2.43 . . - 40 8 ILE H H 8.41 . . - 41 8 ILE HA H 4.46 . . - 42 8 ILE HB H 2.02 . . - 43 8 ILE HG12 H 1.48 . . - 44 8 ILE HG13 H 1.48 . . - 45 8 ILE HG2 H 1.19 . . - 46 8 ILE HD1 H 0.95 . . - 47 9 GLY H H 8.22 . . - 48 9 GLY HA2 H 4.38 . . - 49 10 PRO HA H 4.35 . . - 50 10 PRO HB2 H 2.08 . . - 51 10 PRO HB3 H 2.08 . . - 52 10 PRO HG2 H 1.42 . . - 53 10 PRO HG3 H 1.42 . . - 54 10 PRO HD2 H 3.00 . . - 55 10 PRO HD3 H 3.00 . . - 56 11 PHE H H 8.55 . . - 57 11 PHE HA H 4.29 . . - 58 11 PHE HB2 H 2.78 . . - 59 11 PHE HB3 H 2.78 . . - 60 11 PHE HD1 H 6.92 . . - 61 11 PHE HD2 H 6.92 . . - 62 11 PHE HE1 H 7.32 . . - 63 11 PHE HE2 H 7.32 . . - 64 11 PHE HZ H 7.27 . . - 65 12 TYR H H 7.94 . . - 66 12 TYR HA H 3.79 . . - 67 12 TYR HB2 H 4.30 . . - 68 12 TYR HB3 H 4.30 . . - 69 13 GLN H H 8.54 . . - 70 13 GLN HA H 4.36 . . - 71 13 GLN HB2 H 2.22 . . - 72 13 GLN HB3 H 2.22 . . - 73 13 GLN HG2 H 2.60 . . - 74 13 GLN HG3 H 2.60 . . - 75 14 ASN H H 7.94 . . - 76 14 ASN HA H 4.29 . . - 77 14 ASN HB2 H 2.82 . . - 78 15 LEU H H 7.34 . . - 79 15 LEU HA H 3.80 . . - 80 15 LEU HB2 H 1.78 . . - 81 15 LEU HB3 H 1.78 . . - 82 15 LEU HG H 1.54 . . - 83 15 LEU HD1 H 1.01 . . - 84 15 LEU HD2 H 0.96 . . - 85 16 GLY H H 7.95 . . - 86 16 GLY HA2 H 3.47 . . - 87 17 LYS H H 7.53 . . - 88 17 LYS HA H 3.04 . . - 89 17 LYS HB2 H 1.60 . . - 90 17 LYS HB3 H 1.60 . . - 91 17 LYS HG2 H 0.96 . . - 92 17 LYS HG3 H 0.96 . . - 93 17 LYS HD2 H 1.23 . . - 94 17 LYS HD3 H 1.23 . . - 95 17 LYS HE2 H 2.07 . . - 96 17 LYS HE3 H 2.07 . . - 97 18 PHE H H 7.63 . . - 98 18 PHE HA H 4.29 . . - 99 18 PHE HB2 H 3.21 . . - 100 19 ALA H H 8.15 . . - 101 19 ALA HA H 3.64 . . - 102 19 ALA HB H 1.58 . . - 103 20 VAL H H 7.80 . . - 104 20 VAL HA H 3.06 . . - 105 20 VAL HB H 2.09 . . - 106 20 VAL HG1 H 1.15 . . - 107 20 VAL HG2 H 0.78 . . - 108 21 ASP HA H 4.03 . . - 109 21 ASP HB2 H 3.43 . . - 110 22 GLU H H 8.28 . . - 111 22 GLU HA H 3.71 . . - 112 22 GLU HB2 H 1.65 . . - 113 22 GLU HB3 H 1.65 . . - 114 22 GLU HG2 H 1.15 . . - 115 22 GLU HG3 H 0.78 . . - 116 23 GLU H H 8.40 . . - 117 23 GLU HA H 3.89 . . - 118 23 GLU HG2 H 1.15 . . - 119 23 GLU HG3 H 0.78 . . - 120 24 ASN H H 8.78 . . - 121 24 ASN HA H 4.60 . . - 122 24 ASN HB2 H 2.67 . . - 123 24 ASN HB3 H 2.91 . . - 124 25 LYS H H 7.18 . . - 125 25 LYS HA H 4.03 . . - 126 25 LYS HB2 H 1.90 . . - 127 25 LYS HB3 H 1.90 . . - 128 25 LYS HG2 H 0.96 . . - 129 25 LYS HG3 H 0.96 . . - 130 25 LYS HD2 H 1.23 . . - 131 25 LYS HD3 H 1.23 . . - 132 25 LYS HE2 H 2.07 . . - 133 25 LYS HE3 H 2.07 . . - 134 26 ILE H H 7.26 . . - 135 26 ILE HA H 3.88 . . - 136 26 ILE HB H 1.97 . . - 137 26 ILE HG12 H 1.58 . . - 138 26 ILE HG13 H 1.58 . . - 139 26 ILE HG2 H 1.17 . . - 140 26 ILE HD1 H 0.98 . . - 141 27 GLY H H 8.22 . . - 142 27 GLY HA2 H 3.81 . . - 143 27 GLY HA3 H 4.05 . . - 144 28 GLN H H 7.17 . . - 145 28 GLN HA H 4.03 . . - 146 28 GLN HB2 H 1.92 . . - 147 28 GLN HB3 H 1.92 . . - 148 28 GLN HG2 H 2.11 . . - 149 28 GLN HG3 H 2.11 . . - 150 29 TYR H H 8.70 . . - 151 29 TYR HA H 4.73 . . - 152 29 TYR HB2 H 2.42 . . - 153 29 TYR HB3 H 3.41 . . - 154 30 GLY H H 7.30 . . - 155 30 GLY HA2 H 7.31 . . - 156 31 ARG H H 8.47 . . - 157 31 ARG HA H 4.23 . . - 158 31 ARG HB2 H 1.68 . . - 159 31 ARG HB3 H 1.68 . . - 160 31 ARG HG2 H 1.47 . . - 161 31 ARG HG3 H 1.47 . . - 162 31 ARG HD2 H 3.14 . . - 163 31 ARG HD3 H 3.14 . . - 164 32 LEU H H 9.56 . . - 165 32 LEU HA H 4.82 . . - 166 32 LEU HB2 H 1.70 . . - 167 32 LEU HB3 H 1.70 . . - 168 32 LEU HG H 1.57 . . - 169 32 LEU HD1 H 0.98 . . - 170 32 LEU HD2 H 0.98 . . - 171 33 THR H H 8.45 . . - 172 33 THR HA H 4.47 . . - 173 33 THR HB H 3.98 . . - 174 33 THR HG2 H 1.20 . . - 175 34 PHE H H 9.43 . . - 176 34 PHE HA H 4.06 . . - 177 34 PHE HD1 H 7.03 . . - 178 34 PHE HD2 H 7.03 . . - 179 34 PHE HE1 H 7.67 . . - 180 34 PHE HE2 H 7.67 . . - 181 34 PHE HZ H 7.20 . . - 182 35 ASN H H 8.40 . . - 183 35 ASN HA H 4.70 . . - 184 35 ASN HB2 H 2.55 . . - 185 35 ASN HB3 H 2.78 . . - 186 36 LYS H H 7.17 . . - 187 36 LYS HA H 4.79 . . - 188 36 LYS HB2 H 1.65 . . - 189 36 LYS HB3 H 1.65 . . - 190 36 LYS HG2 H 1.03 . . - 191 36 LYS HG3 H 1.03 . . - 192 36 LYS HD2 H 1.38 . . - 193 36 LYS HD3 H 1.38 . . - 194 36 LYS HE2 H 3.23 . . - 195 36 LYS HE3 H 3.23 . . - 196 37 VAL H H 9.05 . . - 197 37 VAL HA H 5.11 . . - 198 37 VAL HB H 2.05 . . - 199 37 VAL HG1 H 1.15 . . - 200 37 VAL HG2 H 0.78 . . - 201 38 ILE H H 7.82 . . - 202 38 ILE HA H 4.86 . . - 203 38 ILE HB H 2.09 . . - 204 38 ILE HG12 H 1.39 . . - 205 38 ILE HG13 H 1.39 . . - 206 38 ILE HD1 H 1.00 . . - 207 39 LYS H H 8.58 . . - 208 39 LYS HA H 4.03 . . - 209 39 LYS HB2 H 1.40 . . - 210 39 LYS HB3 H 1.40 . . - 211 39 LYS HG2 H 0.75 . . - 212 39 LYS HG3 H 0.75 . . - 213 39 LYS HD2 H 1.15 . . - 214 39 LYS HD3 H 1.15 . . - 215 39 LYS HE2 H 2.33 . . - 216 39 LYS HE3 H 2.33 . . - 217 40 PRO HA H 4.35 . . - 218 40 PRO HB2 H 2.09 . . - 219 40 PRO HB3 H 2.09 . . - 220 40 PRO HG2 H 1.85 . . - 221 40 PRO HG3 H 1.85 . . - 222 40 PRO HD2 H 3.39 . . - 223 40 PRO HD3 H 3.39 . . - 224 41 CYS H H 9.08 . . - 225 41 CYS HA H 5.06 . . - 226 41 CYS HB2 H 2.93 . . - 227 41 CYS HB3 H 3.02 . . - 228 42 MET H H 8.24 . . - 229 42 MET HA H 5.79 . . - 230 42 MET HB2 H 1.94 . . - 231 42 MET HB3 H 1.94 . . - 232 42 MET HG2 H 2.53 . . - 233 42 MET HG3 H 2.53 . . - 234 43 LYS H H 9.76 . . - 235 43 LYS HA H 5.52 . . - 236 43 LYS HB2 H 1.80 . . - 237 43 LYS HB3 H 1.63 . . - 238 43 LYS HG2 H 1.00 . . - 239 43 LYS HG3 H 1.00 . . - 240 43 LYS HD2 H 1.38 . . - 241 43 LYS HD3 H 1.38 . . - 242 43 LYS HE2 H 3.10 . . - 243 43 LYS HE3 H 3.10 . . - 244 44 LYS H H 9.41 . . - 245 44 LYS HA H 4.71 . . - 246 44 LYS HB2 H 1.77 . . - 247 44 LYS HB3 H 1.67 . . - 248 44 LYS HG2 H 0.72 . . - 249 44 LYS HG3 H 0.72 . . - 250 44 LYS HD2 H 1.38 . . - 251 44 LYS HD3 H 1.38 . . - 252 44 LYS HE2 H 2.54 . . - 253 44 LYS HE3 H 2.54 . . - 254 45 THR H H 8.64 . . - 255 45 THR HA H 4.37 . . - 256 45 THR HB H 3.83 . . - 257 45 THR HG2 H 0.55 . . - 258 46 ILE H H 8.56 . . - 259 46 ILE HA H 4.02 . . - 260 46 ILE HB H 1.41 . . - 261 46 ILE HG12 H 1.15 . . - 262 46 ILE HG13 H 1.15 . . - 263 46 ILE HG2 H 0.97 . . - 264 46 ILE HD1 H 0.74 . . - 265 47 TYR H H 8.88 . . - 266 47 TYR HA H 4.78 . . - 267 47 TYR HB2 H 2.59 . . - 268 47 TYR HB3 H 2.96 . . - 269 47 TYR HD1 H 6.56 . . - 270 47 TYR HD2 H 6.56 . . - 271 47 TYR HE1 H 6.84 . . - 272 47 TYR HE2 H 6.84 . . - 273 48 GLU H H 9.17 . . - 274 48 GLU HA H 4.43 . . - 275 48 GLU HB2 H 1.83 . . - 276 48 GLU HB3 H 1.83 . . - 277 48 GLU HG2 H 2.14 . . - 278 48 GLU HG3 H 2.14 . . - 279 49 ASN H H 8.51 . . - 280 49 ASN HA H 4.50 . . - 281 49 ASN HB2 H 2.94 . . - 282 49 ASN HB3 H 3.07 . . - 283 50 GLU H H 8.77 . . - 284 50 GLU HA H 3.82 . . - 285 50 GLU HB2 H 2.09 . . - 286 50 GLU HB3 H 2.09 . . - 287 50 GLU HG2 H 2.20 . . - 288 50 GLU HG3 H 2.20 . . - 289 51 ARG H H 8.28 . . - 290 51 ARG HA H 4.35 . . - 291 51 ARG HB2 H 1.78 . . - 292 51 ARG HB3 H 1.78 . . - 293 51 ARG HG2 H 1.53 . . - 294 51 ARG HG3 H 1.53 . . - 295 51 ARG HD2 H 3.14 . . - 296 51 ARG HD3 H 3.14 . . - 297 52 GLU H H 8.03 . . - 298 52 GLU HA H 4.50 . . - 299 52 GLU HB2 H 1.92 . . - 300 52 GLU HB3 H 1.92 . . - 301 52 GLU HG2 H 2.14 . . - 302 52 GLU HG3 H 2.28 . . - 303 53 ILE H H 8.31 . . - 304 53 ILE HA H 3.38 . . - 305 53 ILE HB H 0.50 . . - 306 53 ILE HG12 H 0.25 . . - 307 53 ILE HG13 H 0.25 . . - 308 53 ILE HD1 H 0.05 . . - 309 54 LYS H H 9.10 . . - 310 54 LYS HA H 4.37 . . - 311 54 LYS HB2 H 1.36 . . - 312 54 LYS HB3 H 1.45 . . - 313 54 LYS HG2 H 0.53 . . - 314 54 LYS HG3 H 0.53 . . - 315 54 LYS HD2 H 0.82 . . - 316 54 LYS HD3 H 0.82 . . - 317 54 LYS HE2 H 2.92 . . - 318 54 LYS HE3 H 2.92 . . - 319 55 GLY H H 7.57 . . - 320 55 GLY HA2 H 3.50 . . - 321 55 GLY HA3 H 4.55 . . - 322 56 TYR H H 9.03 . . - 323 56 TYR HA H 5.62 . . - 324 56 TYR HB2 H 2.33 . . - 325 56 TYR HB3 H 2.55 . . - 326 56 TYR HD1 H 7.00 . . - 327 56 TYR HD2 H 7.00 . . - 328 56 TYR HE1 H 6.80 . . - 329 56 TYR HE2 H 6.80 . . - 330 57 GLU H H 8.94 . . - 331 57 GLU HA H 5.31 . . - 332 57 GLU HB2 H 1.96 . . - 333 57 GLU HB3 H 1.96 . . - 334 57 GLU HG2 H 2.16 . . - 335 57 GLU HG3 H 2.16 . . - 336 58 TYR H H 9.61 . . - 337 58 TYR HA H 5.94 . . - 338 58 TYR HB2 H 2.69 . . - 339 58 TYR HB3 H 2.85 . . - 340 58 TYR HD1 H 6.88 . . - 341 58 TYR HD2 H 6.88 . . - 342 58 TYR HE1 H 6.70 . . - 343 58 TYR HE2 H 6.70 . . - 344 59 GLN H H 9.20 . . - 345 59 GLN HA H 5.30 . . - 346 59 GLN HB2 H 1.86 . . - 347 59 GLN HB3 H 1.86 . . - 348 59 GLN HG2 H 2.14 . . - 349 59 GLN HG3 H 2.14 . . - 350 60 LEU H H 9.36 . . - 351 60 LEU HA H 5.31 . . - 352 60 LEU HB2 H 1.68 . . - 353 60 LEU HB3 H 1.68 . . - 354 60 LEU HG H 1.51 . . - 355 60 LEU HD1 H 0.85 . . - 356 60 LEU HD2 H 0.85 . . - 357 61 TYR H H 10.06 . . - 358 61 TYR HA H 4.95 . . - 359 61 TYR HB2 H 2.87 . . - 360 62 VAL H H 9.21 . . - 361 62 VAL HA H 4.79 . . - 362 62 VAL HG1 H 0.99 . . - 363 62 VAL HG2 H 0.99 . . - 364 63 TYR H H 9.50 . . - 365 63 TYR HA H 5.57 . . - 366 63 TYR HB2 H 2.77 . . - 367 63 TYR HB3 H 3.17 . . - 368 63 TYR HD1 H 7.17 . . - 369 63 TYR HD2 H 7.17 . . - 370 63 TYR HE1 H 7.08 . . - 371 63 TYR HE2 H 7.08 . . - 372 64 ALA H H 9.92 . . - 373 64 ALA HA H 5.10 . . - 374 64 ALA HB H 1.37 . . - 375 65 SER H H 9.43 . . - 376 65 SER HA H 4.17 . . - 377 65 SER HB2 H 3.11 . . - 378 66 ASP H H 9.17 . . - 379 66 ASP HA H 4.07 . . - 380 66 ASP HB2 H 2.93 . . - 381 67 LYS H H 8.24 . . - 382 67 LYS HA H 4.58 . . - 383 67 LYS HB2 H 1.90 . . - 384 67 LYS HB3 H 1.90 . . - 385 67 LYS HG2 H 1.41 . . - 386 67 LYS HG3 H 1.49 . . - 387 67 LYS HD2 H 1.14 . . - 388 67 LYS HD3 H 1.14 . . - 389 67 LYS HE2 H 3.07 . . - 390 67 LYS HE3 H 3.07 . . - 391 68 LEU H H 8.10 . . - 392 68 LEU HA H 4.32 . . - 393 68 LEU HB2 H 1.95 . . - 394 68 LEU HB3 H 1.95 . . - 395 68 LEU HG H 1.42 . . - 396 68 LEU HD1 H 0.63 . . - 397 68 LEU HD2 H 0.63 . . - 398 69 PHE H H 9.05 . . - 399 69 PHE HA H 4.83 . . - 400 69 PHE HB2 H 1.76 . . - 401 69 PHE HB3 H 2.06 . . - 402 69 PHE HD1 H 6.98 . . - 403 69 PHE HD2 H 6.98 . . - 404 69 PHE HE1 H 7.63 . . - 405 69 PHE HE2 H 7.63 . . - 406 69 PHE HZ H 7.19 . . - 407 71 ALA H H 8.61 . . - 408 71 ALA HA H 5.34 . . - 409 71 ALA HB H 1.16 . . - 410 72 ASP H H 8.66 . . - 411 72 ASP HA H 6.27 . . - 412 72 ASP HB2 H 2.60 . . - 413 72 ASP HB3 H 2.80 . . - 414 73 ILE H H 9.25 . . - 415 73 ILE HA H 5.27 . . - 416 73 ILE HB H 1.87 . . - 417 73 ILE HG12 H 1.32 . . - 418 73 ILE HG13 H 1.32 . . - 419 73 ILE HD1 H 1.04 . . - 420 74 SER H H 9.51 . . - 421 74 SER HA H 5.56 . . - 422 74 SER HB2 H 4.18 . . - 423 75 GLU H H 8.99 . . - 424 75 GLU HA H 5.23 . . - 425 75 GLU HB2 H 2.07 . . - 426 75 GLU HB3 H 2.07 . . - 427 75 GLU HG2 H 2.29 . . - 428 75 GLU HG3 H 2.29 . . - 429 76 ASP H H 8.68 . . - 430 76 ASP HA H 4.82 . . - 431 76 ASP HB2 H 2.73 . . - 432 77 TYR H H 8.60 . . - 433 77 TYR HA H 4.13 . . - 434 77 TYR HD1 H 6.85 . . - 435 77 TYR HD2 H 6.85 . . - 436 77 TYR HE1 H 6.57 . . - 437 77 TYR HE2 H 6.57 . . - 438 78 LYS H H 8.51 . . - 439 78 LYS HA H 3.91 . . - 440 78 LYS HB2 H 1.91 . . - 441 78 LYS HB3 H 2.06 . . - 442 78 LYS HG2 H 1.78 . . - 443 78 LYS HG3 H 1.78 . . - 444 78 LYS HD2 H 1.50 . . - 445 78 LYS HD3 H 1.50 . . - 446 78 LYS HE2 H 3.11 . . - 447 78 LYS HE3 H 3.11 . . - 448 79 THR H H 8.19 . . - 449 79 THR HA H 4.36 . . - 450 79 THR HB H 3.89 . . - 451 79 THR HG2 H 1.03 . . - 452 80 ARG H H 7.70 . . - 453 80 ARG HA H 4.20 . . - 454 80 ARG HB2 H 2.07 . . - 455 80 ARG HB3 H 2.15 . . - 456 80 ARG HG2 H 1.55 . . - 457 80 ARG HG3 H 1.55 . . - 458 80 ARG HD2 H 3.21 . . - 459 80 ARG HD3 H 3.21 . . - 460 81 GLY H H 8.31 . . - 461 81 GLY HA2 H 3.63 . . - 462 81 GLY HA3 H 3.97 . . - 463 82 ARG H H 8.46 . . - 464 82 ARG HA H 5.60 . . - 465 82 ARG HB2 H 1.66 . . - 466 82 ARG HB3 H 1.66 . . - 467 82 ARG HG2 H 1.55 . . - 468 82 ARG HG3 H 1.55 . . - 469 82 ARG HD2 H 3.00 . . - 470 82 ARG HD3 H 3.00 . . - 471 83 LYS H H 8.62 . . - 472 83 LYS HA H 4.84 . . - 473 83 LYS HB2 H 1.69 . . - 474 83 LYS HB3 H 1.79 . . - 475 83 LYS HG2 H 1.41 . . - 476 83 LYS HG3 H 1.41 . . - 477 83 LYS HD2 H 1.34 . . - 478 83 LYS HD3 H 1.34 . . - 479 83 LYS HE2 H 2.99 . . - 480 83 LYS HE3 H 2.99 . . - 481 84 LEU H H 9.49 . . - 482 84 LEU HA H 4.69 . . - 483 84 LEU HB2 H 2.11 . . - 484 84 LEU HB3 H 2.11 . . - 485 84 LEU HD1 H 0.86 . . - 486 84 LEU HD2 H 0.86 . . - 487 85 LEU H H 9.28 . . - 488 85 LEU HA H 4.46 . . - 489 85 LEU HB2 H 1.76 . . - 490 85 LEU HB3 H 1.76 . . - 491 85 LEU HG H 1.52 . . - 492 85 LEU HD1 H 0.89 . . - 493 85 LEU HD2 H 0.89 . . - 494 86 ARG H H 7.58 . . - 495 86 ARG HA H 4.63 . . - 496 86 ARG HB2 H 1.81 . . - 497 86 ARG HB3 H 2.02 . . - 498 86 ARG HG2 H 1.57 . . - 499 86 ARG HG3 H 1.57 . . - 500 86 ARG HD2 H 3.19 . . - 501 86 ARG HD3 H 3.19 . . - 502 87 PHE H H 8.73 . . - 503 87 PHE HA H 5.08 . . - 504 87 PHE HB2 H 3.42 . . - 505 87 PHE HB3 H 3.42 . . - 506 87 PHE HD1 H 5.87 . . - 507 87 PHE HD2 H 5.87 . . - 508 87 PHE HE1 H 6.77 . . - 509 87 PHE HE2 H 6.77 . . - 510 87 PHE HZ H 6.10 . . - 511 88 ASN H H 8.90 . . - 512 88 ASN HA H 5.57 . . - 513 88 ASN HB2 H 2.64 . . - 514 88 ASN HB3 H 2.73 . . - 515 89 GLY H H 8.23 . . - 516 89 GLY HA2 H 3.56 . . - 517 89 GLY HA3 H 4.36 . . - 518 90 PRO HA H 4.45 . . - 519 90 PRO HB2 H 2.10 . . - 520 90 PRO HB3 H 2.10 . . - 521 90 PRO HG2 H 0.91 . . - 522 90 PRO HG3 H 0.91 . . - 523 90 PRO HD2 H 3.58 . . - 524 90 PRO HD3 H 3.58 . . - 525 91 VAL H H 8.14 . . - 526 91 VAL HA H 4.28 . . - - stop_ - -save_ - diff --git a/train_model/shifts/bmr4642.str.corr b/train_model/shifts/bmr4642.str.corr deleted file mode 100644 index d37352a..0000000 --- a/train_model/shifts/bmr4642.str.corr +++ /dev/null @@ -1,783 +0,0 @@ -data_4642 - -#Corrected using PDB structure: 1FD3D -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 3 G HA 3.46 4.39 -# 18 V HA 3.25 4.21 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#0.11 N/A N/A N/A N/A 0.06 -# -#bmr4642.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr4642.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.05 N/A N/A N/A N/A +/-0.11 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.770 N/A N/A N/A N/A 0.686 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.163 N/A N/A N/A N/A 0.319 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -SOLUTION STRUCTURE OF HUMAN BETA-DEFENSIN-2 -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Sawai M. V. . - 2 Jia H. P. . - 3 Liu L. . . - 4 Aseyev V. . . - 5 Wiencek J. M. . - 6 McCray P. B. Jr. - 7 Ganz T. . . - 8 Kearney W. R. . - 9 Tack B. F. . - - stop_ - - _BMRB_accession_number 4642 - _BMRB_flat_file_name bmr4642.str - _Entry_type new - _Submission_date 2000-09-06 - _Accession_date 2001-03-16 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 245 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -The NMR Structure of Human Beta-Defensin-2 Reveals a Novel Alpha-Helical -Segment -; - _Citation_status published - _Citation_type Journal - _MEDLINE_UI_code . - _PubMed_ID 11300761 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Sawai M. V. . - 2 Jia H. P. . - 3 Liu L. . . - 4 Aseyev V. . . - 5 Wiencek J. M. . - 6 McCray P. B. Jr. - 7 Ganz T. . . - 8 Kearney W. R. . - 9 Tack B. F. . - - stop_ - - _Journal_abbreviation Biochemistry - _Journal_name_full ? - _Journal_volume 40 - _Page_first 3810 - _Page_last 3816 - _Year 2001 - - loop_ - _Keyword - - DEFENSIN - "SOLUTION STRUCTURE" - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_Human_beta_defensin_2 - _Saveframe_category molecular_system - - _Mol_system_name "HUMAN BETA-DEFENSIN-2" - _Abbreviation_common "HUMAN BETA-DEFENSIN-2" - - loop_ - _Mol_system_component_name - _Mol_label - - "BETA-DEFENSIN-2" $Human_beta_defensin_2 - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'all disulfide bound' - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1FQQ ? . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_Human_beta_defensin_2 - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "HUMAN BETA-DEFENSIN-2" - _Name_variant . - _Abbreviation_common "HUMAN BETA-DEFENSIN-2" - _Mol_thiol_state 'all disulfide bound' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 41 - _Mol_residue_sequence -; -GIGDPVTCLKSGAICHPVFC -PRRYKQIGTCGLPGTKCCKK -P -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 GLY 2 ILE 3 GLY 4 ASP 5 PRO - 6 VAL 7 THR 8 CYS 9 LEU 10 LYS - 11 SER 12 GLY 13 ALA 14 ILE 15 CYS - 16 HIS 17 PRO 18 VAL 19 PHE 20 CYS - 21 PRO 22 ARG 23 ARG 24 TYR 25 LYS - 26 GLN 27 ILE 28 GLY 29 THR 30 CYS - 31 GLY 32 LEU 33 PRO 34 GLY 35 THR - 36 LYS 37 CYS 38 CYS 39 LYS 40 LYS - 41 PRO - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1E4Q "A Chain A, Solution Structure Of The HumanDefensin Hbd-2" 110.81 37 100 100 9e-17 - PDB 1FD3 "A Chain A, Human Beta-Defensin 2" 100.00 41 100 100 4e-20 - PDB 1FD4 "A Chain A, Human Beta-Defensin 2" 100.00 41 100 100 4e-20 - PDB 1FQQ "A Chain A, Solution Structure Of HumanBeta-Defensin-2" 100.00 41 100 100 2e-19 - EMBL CAA95992.1 "skin-antimicrobial peptide 1 (SAP1)[Homo sapiens]" 64.06 64 100 100 4e-20 - EMBL CAB65126.1 "beta-defensin-2 [Homo sapiens]" 64.06 64 100 100 4e-20 - GenBank AAL50683.1 "human beta-defensin-2 precursor[synthetic construct]" 97.62 42 100 100 4e-20 - GenBank AAC33549.1 "beta-defensin 2 [Homo sapiens]" 64.06 64 100 100 4e-20 - GenBank AAC69554.1 "beta defensin 2; HBD-2 [Homo sapiens]" 64.06 64 100 100 4e-20 - GenBank AAH69285.1 "Defensin, beta 4,, precursor [Homosapiens]" 64.06 64 100 100 4e-20 - GenBank AAN64161.1 "human beta-defensin-2 precursor[synthetic construct]" 60.29 68 100 100 4e-20 - REF NP_004933.1 "defensin, beta 4, precursor;skin-antimicrobial peptide 1; defensin, beta 2 [Homosapiens]" 64.06 64 100 100 4e-20 - SWISS-PROT O15263 "BD02_HUMAN Beta-defensin 2 precursor (BD-2)(hBD-2) (Defensin, beta 2) (Skin-antimicrobial peptide1) (SAP1)" 64.06 64 100 100 4e-20 - SWISS-PROT Q9BDS9 "BD02_MACMU Beta-defensin 2 precursor (BD-2)(RhBD-2) (Defensin, beta 2)" 64.06 64 98 100 9e-20 - SWISS-PROT Q9TT12 "BD02_PANTR Beta-defensin 2 precursor (BD-2)(Defensin, beta 2)" 64.06 64 98 98 2e-19 - - stop_ - -save_ - - - ######################################## - # Molecular bond linkage definitions # - ######################################## - -save_crosslink_bond_definitions - _Saveframe_category crosslink_bonds - - - loop_ - _Bond_order - _Bond_type - _Atom_one_mol_system_component_name - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_atom_name - _Atom_two_mol_system_component_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_atom_name - - single disulfide "BETA-DEFENSIN-2" 8 CYS SG "BETA-DEFENSIN-2" 37 CYS SG - single disulfide "BETA-DEFENSIN-2" 15 CYS SG "BETA-DEFENSIN-2" 30 CYS SG - single disulfide "BETA-DEFENSIN-2" 20 CYS SG "BETA-DEFENSIN-2" 38 CYS SG - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $Human_beta_defensin_2 Human 9606 Eukaryota Metazoa Homo sapiens - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $Human_beta_defensin_2 ? . . . . . - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $Human_beta_defensin_2 0.87 mM . - "sodium phosphate buffer" 45 mM . - H2O 90 % . - D2O 10 % . - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_DYANA - _Saveframe_category software - - _Name DYANA - _Version 1.5 - - loop_ - _Task - - "structure solution" - - stop_ - - _Details Guentert - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model INOVA - _Field_strength 500 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Details -; -2D NOESY -DOF-COSY -TOCSY -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_cond_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 3.74 . n/a - temperature 298 . K - 'ionic strength' 0.045 . M - pressure 1.013 . atm - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_ref_1 - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - . H 1 . ppm . . . . . . . - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_set_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_cond_1 - _Chem_shift_reference_set_label $chemical_shift_ref_1 - _Mol_system_component_name "BETA-DEFENSIN-2" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 GLY HA2 H 3.78 . 2 - 2 1 GLY HA3 H 3.72 . 2 - 3 2 ILE H H 8.57 . 1 - 4 2 ILE HA H 3.90 . 1 - 5 2 ILE HB H 1.60 . 1 - 6 2 ILE HG2 H 0.91 . 1 - 7 2 ILE HG12 H 1.50 . 2 - 8 2 ILE HG13 H 0.85 . 2 - 9 2 ILE HD1 H 0.70 . 1 - 10 3 GLY H H 9.27 . 1 - 11 3 GLY HA2 H 3.35 . 1 - 12 3 GLY HA3 H 3.35 . 1 - 13 4 ASP H H 7.27 . 1 - 14 4 ASP HA H 4.61 . 1 - 15 4 ASP HB2 H 2.81 . 2 - 16 4 ASP HB3 H 2.51 . 2 - 17 5 PRO HA H 4.09 . 1 - 18 5 PRO HB2 H 2.42 . 1 - 19 5 PRO HB3 H 2.42 . 1 - 20 5 PRO HG2 H 2.10 . 1 - 21 5 PRO HG3 H 2.10 . 1 - 22 5 PRO HD2 H 3.82 . 2 - 23 5 PRO HD3 H 3.62 . 2 - 24 6 VAL H H 7.67 . 1 - 25 6 VAL HA H 3.54 . 1 - 26 6 VAL HB H 2.03 . 1 - 27 6 VAL HG1 H 0.92 . 2 - 28 6 VAL HG2 H 0.82 . 2 - 29 7 THR H H 8.84 . 1 - 30 7 THR HA H 3.62 . 1 - 31 7 THR HB H 3.78 . 1 - 32 7 THR HG2 H 1.16 . 1 - 33 8 CYS H H 7.50 . 1 - 34 8 CYS HA H 3.90 . 1 - 35 8 CYS HB2 H 2.79 . 1 - 36 8 CYS HB3 H 2.79 . 1 - 37 9 LEU H H 7.83 . 1 - 38 9 LEU HA H 4.28 . 1 - 39 9 LEU HB2 H 1.69 . 2 - 40 9 LEU HB3 H 1.64 . 2 - 41 9 LEU HG H 1.79 . 1 - 42 9 LEU HD1 H 0.85 . 1 - 43 9 LEU HD2 H 0.85 . 1 - 44 10 LYS H H 8.30 . 1 - 45 10 LYS HA H 4.05 . 1 - 46 10 LYS HB2 H 1.83 . 2 - 47 10 LYS HB3 H 1.72 . 2 - 48 10 LYS HG2 H 1.41 . 1 - 49 10 LYS HG3 H 1.41 . 1 - 50 10 LYS HD2 H 1.53 . 1 - 51 10 LYS HD3 H 1.53 . 1 - 52 10 LYS HE2 H 2.81 . 1 - 53 10 LYS HE3 H 2.81 . 1 - 54 10 LYS HZ H 7.42 . 5 - 55 11 SER H H 7.50 . 1 - 56 11 SER HA H 4.44 . 1 - 57 11 SER HB2 H 3.89 . 1 - 58 11 SER HB3 H 3.89 . 1 - 59 12 GLY H H 7.97 . 1 - 60 12 GLY HA2 H 3.93 . 2 - 61 12 GLY HA3 H 3.75 . 2 - 62 13 ALA H H 7.02 . 1 - 63 13 ALA HA H 4.80 . 1 - 64 13 ALA HB H 1.15 . 1 - 65 14 ILE H H 8.37 . 1 - 66 14 ILE HA H 4.64 . 1 - 67 14 ILE HB H 1.78 . 1 - 68 14 ILE HG2 H 0.85 . 1 - 69 14 ILE HG12 H 1.13 . 2 - 70 14 ILE HG13 H 1.03 . 2 - 71 14 ILE HD1 H 0.51 . 1 - 72 15 CYS H H 8.48 . 1 - 73 15 CYS HA H 5.50 . 1 - 74 15 CYS HB2 H 2.72 . 2 - 75 15 CYS HB3 H 2.68 . 2 - 76 16 HIS H H 9.58 . 1 - 77 16 HIS HA H 4.83 . 1 - 78 16 HIS HB2 H 3.08 . 2 - 79 16 HIS HB3 H 2.42 . 2 - 80 16 HIS HD2 H 7.25 . 1 - 81 16 HIS HE1 H 7.16 . 1 - 82 17 PRO HA H 4.36 . 1 - 83 17 PRO HB2 H 2.16 . 1 - 84 17 PRO HB3 H 2.16 . 1 - 85 17 PRO HG2 H 1.72 . 2 - 86 17 PRO HG3 H 1.67 . 2 - 87 17 PRO HD2 H 3.41 . 2 - 88 17 PRO HD3 H 2.34 . 2 - 89 18 VAL H H 8.72 . 1 - 90 18 VAL HA H 3.14 . 1 - 91 18 VAL HB H 2.49 . 1 - 92 18 VAL HG1 H 0.89 . 2 - 93 18 VAL HG2 H 0.81 . 2 - 94 19 PHE H H 9.27 . 1 - 95 19 PHE HA H 4.80 . 1 - 96 19 PHE HB2 H 2.94 . 1 - 97 19 PHE HB3 H 2.94 . 1 - 98 19 PHE HD1 H 6.91 . 1 - 99 19 PHE HD2 H 6.91 . 1 - 100 19 PHE HE1 H 7.16 . 1 - 101 19 PHE HE2 H 7.16 . 1 - 102 19 PHE HZ H 7.25 . 1 - 103 20 CYS H H 8.87 . 1 - 104 20 CYS HA H 4.96 . 1 - 105 20 CYS HB2 H 2.66 . 1 - 106 20 CYS HB3 H 2.66 . 1 - 107 21 PRO HA H 4.17 . 1 - 108 21 PRO HB2 H 1.98 . 2 - 109 21 PRO HB3 H 1.27 . 2 - 110 21 PRO HG2 H 0.90 . 2 - 111 21 PRO HG3 H 0.85 . 2 - 112 21 PRO HD2 H 2.70 . 2 - 113 21 PRO HD3 H 2.40 . 2 - 114 22 ARG H H 8.30 . 1 - 115 22 ARG HA H 3.91 . 1 - 116 22 ARG HB2 H 1.67 . 1 - 117 22 ARG HB3 H 1.67 . 1 - 118 22 ARG HG2 H 1.62 . 2 - 119 22 ARG HG3 H 1.58 . 2 - 120 22 ARG HD2 H 3.11 . 1 - 121 22 ARG HD3 H 3.11 . 1 - 122 22 ARG HE H 7.15 . 1 - 123 23 ARG H H 8.53 . 1 - 124 23 ARG HA H 3.73 . 1 - 125 23 ARG HB2 H 2.25 . 1 - 126 23 ARG HB3 H 2.25 . 1 - 127 23 ARG HG2 H 1.83 . 2 - 128 23 ARG HG3 H 1.49 . 2 - 129 23 ARG HD2 H 3.09 . 1 - 130 23 ARG HD3 H 3.09 . 1 - 131 23 ARG HE H 7.04 . 1 - 132 24 TYR H H 8.32 . 1 - 133 24 TYR HA H 4.55 . 1 - 134 24 TYR HB2 H 3.20 . 2 - 135 24 TYR HB3 H 2.25 . 2 - 136 24 TYR HD1 H 6.75 . 1 - 137 24 TYR HD2 H 6.75 . 1 - 138 24 TYR HE1 H 6.61 . 1 - 139 24 TYR HE2 H 6.61 . 1 - 140 25 LYS H H 8.43 . 1 - 141 25 LYS HA H 4.45 . 1 - 142 25 LYS HB2 H 1.63 . 1 - 143 25 LYS HB3 H 1.63 . 1 - 144 25 LYS HG2 H 1.29 . 2 - 145 25 LYS HG3 H 1.20 . 2 - 146 25 LYS HD2 H 1.51 . 1 - 147 25 LYS HD3 H 1.51 . 1 - 148 25 LYS HE2 H 2.82 . 1 - 149 25 LYS HE3 H 2.82 . 1 - 150 26 GLN H H 9.03 . 1 - 151 26 GLN HA H 4.73 . 1 - 152 26 GLN HB2 H 1.98 . 1 - 153 26 GLN HB3 H 1.98 . 1 - 154 26 GLN HG2 H 2.36 . 1 - 155 26 GLN HG3 H 2.36 . 1 - 156 26 GLN HE21 H 7.90 . 2 - 157 26 GLN HE22 H 7.26 . 2 - 158 27 ILE H H 8.69 . 1 - 159 27 ILE HA H 4.68 . 1 - 160 27 ILE HB H 2.09 . 1 - 161 27 ILE HG2 H 0.76 . 1 - 162 27 ILE HG12 H 0.65 . 2 - 163 27 ILE HG13 H 0.61 . 2 - 164 27 ILE HD1 H 0.68 . 1 - 165 28 GLY H H 7.38 . 1 - 166 28 GLY HA2 H 4.11 . 2 - 167 28 GLY HA3 H 4.55 . 2 - 168 29 THR H H 8.74 . 1 - 169 29 THR HA H 4.80 . 1 - 170 29 THR HB H 4.37 . 1 - 171 29 THR HG2 H 1.06 . 1 - 172 30 CYS H H 7.25 . 1 - 173 30 CYS HA H 4.44 . 1 - 174 30 CYS HB2 H 3.09 . 2 - 175 30 CYS HB3 H 2.92 . 2 - 176 31 GLY H H 7.43 . 1 - 177 31 GLY HA2 H 4.23 . 2 - 178 31 GLY HA3 H 3.35 . 2 - 179 32 LEU H H 7.10 . 1 - 180 32 LEU HA H 4.51 . 1 - 181 32 LEU HB2 H 1.49 . 2 - 182 32 LEU HB3 H 1.35 . 2 - 183 32 LEU HG H 1.55 . 1 - 184 32 LEU HD1 H 0.83 . 2 - 185 32 LEU HD2 H 0.80 . 2 - 186 33 PRO HA H 4.13 . 1 - 187 33 PRO HB2 H 2.22 . 2 - 188 33 PRO HB3 H 1.79 . 2 - 189 33 PRO HG2 H 1.99 . 2 - 190 33 PRO HG3 H 1.92 . 2 - 191 33 PRO HD2 H 3.75 . 2 - 192 33 PRO HD3 H 3.54 . 2 - 193 34 GLY H H 8.31 . 1 - 194 34 GLY HA2 H 3.85 . 2 - 195 34 GLY HA3 H 3.81 . 2 - 196 35 THR H H 7.67 . 1 - 197 35 THR HA H 4.20 . 1 - 198 35 THR HB H 3.70 . 1 - 199 35 THR HG2 H 0.92 . 1 - 200 36 LYS H H 8.37 . 1 - 201 36 LYS HA H 4.37 . 1 - 202 36 LYS HB2 H 1.58 . 1 - 203 36 LYS HB3 H 1.58 . 1 - 204 36 LYS HG2 H 1.11 . 1 - 205 36 LYS HG3 H 1.11 . 1 - 206 36 LYS HD2 H 1.35 . 2 - 207 36 LYS HD3 H 1.22 . 2 - 208 36 LYS HE2 H 2.86 . 2 - 209 36 LYS HE3 H 2.77 . 2 - 210 37 CYS H H 7.90 . 1 - 211 37 CYS HA H 5.08 . 1 - 212 37 CYS HB2 H 2.35 . 2 - 213 37 CYS HB3 H 1.99 . 2 - 214 38 CYS H H 9.65 . 1 - 215 38 CYS HA H 5.31 . 1 - 216 38 CYS HB2 H 2.68 . 2 - 217 38 CYS HB3 H 2.59 . 2 - 218 39 LYS H H 9.82 . 1 - 219 39 LYS HA H 4.46 . 1 - 220 39 LYS HB2 H 1.79 . 1 - 221 39 LYS HB3 H 1.79 . 1 - 222 39 LYS HG2 H 1.26 . 1 - 223 39 LYS HG3 H 1.26 . 1 - 224 39 LYS HD2 H 1.48 . 1 - 225 39 LYS HD3 H 1.48 . 1 - 226 39 LYS HE2 H 2.94 . 1 - 227 39 LYS HE3 H 2.94 . 1 - 228 39 LYS HZ H 7.43 . 5 - 229 40 LYS H H 8.51 . 1 - 230 40 LYS HA H 3.58 . 1 - 231 40 LYS HB2 H 1.39 . 2 - 232 40 LYS HB3 H 1.15 . 2 - 233 40 LYS HG2 H 1.01 . 1 - 234 40 LYS HG3 H 1.01 . 1 - 235 40 LYS HD2 H 1.40 . 1 - 236 40 LYS HD3 H 1.40 . 1 - 237 40 LYS HE2 H 2.75 . 1 - 238 40 LYS HE3 H 2.75 . 1 - 239 41 PRO HA H 4.05 . 1 - 240 41 PRO HB2 H 2.02 . 1 - 241 41 PRO HB3 H 2.02 . 1 - 242 41 PRO HG2 H 1.72 . 2 - 243 41 PRO HG3 H 1.57 . 2 - 244 41 PRO HD2 H 3.09 . 2 - 245 41 PRO HD3 H 2.90 . 2 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr4661.str.corr b/train_model/shifts/bmr4661.str.corr deleted file mode 100644 index 42747dd..0000000 --- a/train_model/shifts/bmr4661.str.corr +++ /dev/null @@ -1,1364 +0,0 @@ -data_4661 - -#Corrected using PDB structure: 1CY5A -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 15 A HA 2.77 4.01 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#0.09 0.07 N/A N/A 0.51 0.15 -# -#bmr4661.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr4661.str file): -#HA CA CB CO N HN -#N/A +0.07 N/A N/A +0.51 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 +/-0.14 N/A N/A +/-0.36 +/-0.06 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.798 0.970 N/A N/A 0.784 0.615 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.135 0.635 N/A N/A 1.676 0.278 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Solution structure of APAF-1 CARD -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Zhou Pei . . - 2 Chou James . . - 3 Sanchez-Olea Roberto . . - 4 Yuan Junying . . - 5 Wagner Gerhard . . - - stop_ - - _BMRB_accession_number 4661 - _BMRB_flat_file_name bmr4661.str - _Entry_type new - _Submission_date 2000-02-02 - _Accession_date 2000-02-02 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 511 - '13C chemical shifts' 141 - '15N chemical shifts' 90 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Solution structure of Apaf-1 CARD and its interaction with caspase-9 CARD: A -structural basis for specific adaptor/caspase interaction -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code 99432221 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Zhou Pei . . - 2 Chou James . . - 3 Sanchez-Olea Roberto . . - 4 Yuan Junying . . - 5 Wagner Gerhard . . - - stop_ - - _Journal_abbreviation "Proc. Natl. Acad. Sci. U.S.A." - _Journal_name_full . - _Journal_volume 96 - _Journal_issue . - _Page_first 11265 - _Page_last 11270 - _Year 1999 - - loop_ - _Keyword - - Apoptosis - "Programmed cell death" - APAF - CARD - DED - DD - "Caspase recruitment domain" - "homophilic interaction" - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_Apaf-1_CARD - _Saveframe_category molecular_system - - _Mol_system_name "Apoptotic protease activating factor 1" - _Abbreviation_common "Apaf-1 CARD" - - loop_ - _Mol_system_component_name - _Mol_label - - "Apaf-1 CARD" $Apaf-1_CARD - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_type 'protein only' - _System_paramagnetic no - _System_thiol_state 'all free' - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 2YGS "A Chain A, Card Domain From Apaf-1" . - PDB 3YGS "C Chain C, Apaf-1 Card In Complex With Prodomain Of Procaspase-9" . - PDB 1CWW "A Chain A, Solution Structure Of The Caspase Recruitment Domain (Card) From Apaf-1" . - PDB 1CY5 "A Chain A, Crystal Structure Of The Apaf-1 Card" . - PDB 1C15 "A Chain A, Solution Structure Of Apaf-1 Card" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_Apaf-1_CARD - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "APOPTOTIC PROTEASE ACTIVATING FACTOR 1" - _Abbreviation_common "Apaf-1 CARD" - _Mol_thiol_state 'all free' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 97 - _Mol_residue_sequence -; -MDAKARNCLLQHREALEKDI -KTSYIMDHMISDGFLTISEE -EKVRNEPTQQQRAAMLIKMI -LKKDNDSYVSFYNALLHEGY -KDLAALLHDGIPVVSSS -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 ASP 3 ALA 4 LYS 5 ALA - 6 ARG 7 ASN 8 CYS 9 LEU 10 LEU - 11 GLN 12 HIS 13 ARG 14 GLU 15 ALA - 16 LEU 17 GLU 18 LYS 19 ASP 20 ILE - 21 LYS 22 THR 23 SER 24 TYR 25 ILE - 26 MET 27 ASP 28 HIS 29 MET 30 ILE - 31 SER 32 ASP 33 GLY 34 PHE 35 LEU - 36 THR 37 ILE 38 SER 39 GLU 40 GLU - 41 GLU 42 LYS 43 VAL 44 ARG 45 ASN - 46 GLU 47 PRO 48 THR 49 GLN 50 GLN - 51 GLN 52 ARG 53 ALA 54 ALA 55 MET - 56 LEU 57 ILE 58 LYS 59 MET 60 ILE - 61 LEU 62 LYS 63 LYS 64 ASP 65 ASN - 66 ASP 67 SER 68 TYR 69 VAL 70 SER - 71 PHE 72 TYR 73 ASN 74 ALA 75 LEU - 76 LEU 77 HIS 78 GLU 79 GLY 80 TYR - 81 LYS 82 ASP 83 LEU 84 ALA 85 ALA - 86 LEU 87 LEU 88 HIS 89 ASP 90 GLY - 91 ILE 92 PRO 93 VAL 94 VAL 95 SER - 96 SER 97 SER - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-05-28 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 2YGS "A Chain A, Card Domain From Apaf-1" 105.43 92 100 100 9e-47 - PDB 3YGS "C Chain C, Apaf-1 Card In Complex WithProdomain Of Procaspase-9" 102.11 95 100 100 4e-48 - PDB 1C15 "A Chain A, Solution Structure Of Apaf-1 Card" 100.00 97 100 100 2e-48 - PDB 1CY5 "A Chain A, Crystal Structure Of The Apaf-1Card" 100.00 97 100 100 4e-49 - PDB 1CWW "A Chain A, Solution Structure Of The CaspaseRecruitment Domain (Card) From Apaf-1" 95.10 102 100 100 4e-49 - DBJ BAC77343.1 "apoptotic protease activating factor1 [Homo sapiens]" 28.70 338 100 100 4e-49 - DBJ BAA24843.2 "KIAA0413 [Homo sapiens]" 7.84 1237 100 100 4e-49 - EMBL CAB56462.1 "apoptotic protease activating factor-1[Homo sapiens]" 8.28 1171 100 100 4e-49 - EMBL CAB55582.1 "apoptotic protease activating factor 1[Homo sapiens]" 8.05 1205 100 100 4e-49 - EMBL CAB55584.1 "apoptotic protease activating factor 1[Homo sapiens]" 8.05 1205 100 100 4e-49 - EMBL CAB55587.1 "protease activating factor-1 [Homosapiens]" 8.05 1205 100 100 4e-49 - EMBL CAB55585.1 "apoptotic protease activating factor 1[Homo sapiens]" 7.77 1248 100 100 4e-49 - GenBank AAK28401.1 "apoptotic protease activating factor 1variant [Homo sapiens]" 84.35 115 100 100 4e-49 - GenBank AAC51678.1 "apoptotic protease activating factor 1[Homo sapiens]" 8.12 1194 100 100 4e-49 - GenBank AAD38344.1 "apoptotic protease activating factor-1long isoform APAF-1L [Homo sapiens]" 7.84 1237 100 100 4e-49 - GenBank AAD34016.1 "apoptotic protease activating factor 1[Homo sapiens]" 7.77 1248 100 100 4e-49 - PIR T03818 "apoptotic proteinase-activating factor 1 -human" 8.12 1194 100 100 4e-49 - REF NP_863659.1 "apoptotic protease activating factorisoform e; apoptotic protease activating factor 1 [Homosapiens]" 28.70 338 100 100 4e-49 - REF NP_001151.1 "apoptotic protease activating factorisoform b; apoptotic protease activating factor 1 [Homosapiens]" 8.12 1194 100 100 4e-49 - REF NP_863658.1 "apoptotic protease activating factorisoform d; apoptotic protease activating factor 1 [Homosapiens]" 8.05 1205 100 100 4e-49 - REF NP_037361.1 "apoptotic protease activating factorisoform a; apoptotic protease activating factor 1 [Homosapiens]" 7.84 1237 100 100 4e-49 - REF NP_863651.1 "apoptotic protease activating factorisoform c; apoptotic protease activating factor 1 [Homosapiens]" 7.77 1248 100 100 4e-49 - SWISS-PROT O14727 "APAF_HUMAN Apoptotic protease activatingfactor 1 (Apaf-1)" 7.77 1248 100 100 4e-49 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $Apaf-1_CARD Human 9606 Eukaryota metazoa Homo sapiens - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $Apaf-1_CARD 'recombinant technology' Bacteria Escherichia coli . pGEX-2T - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Concentration_min_value - _Concentration_max_value - _Isotopic_labeling - - $Apaf-1_CARD . mM 0.5 1 [U-15N] - "phosphate buffer" 20 mM . . . - NaCl 50 mM . . . - DTT 5 mM . . . - - stop_ - -save_ - - -save_sample_2 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $Apaf-1_CARD 1 mM [U-13C] - "phosphate buffer" 20 mM . - NaCl 50 mM . - DTT 5 mM . - - stop_ - -save_ - - -save_sample_3 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $Apaf-1_CARD 1 mM . - "phosphate buffer" 20 mM . - NaCl 50 mM . - DTT 5 mM . - - stop_ - -save_ - - -save_sample_4 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $Apaf-1_CARD 1 mM '[U-13C; U-15N; U-80% 2H]' - "phosphate buffer" 20 mM . - NaCl 50 mM . - DTT 5 mM . - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_DYANA - _Saveframe_category software - - _Name DYANA - _Version 1.5 - - loop_ - _Task - - "Structure solution" - - stop_ - - _Details "GUNTERT ET AL" - -save_ - - -save_X-PLOR - _Saveframe_category software - - _Name X-PLOR - _Version 3.851 - - loop_ - _Task - - refinement - - stop_ - - _Details BRUNGER - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DMX - _Field_strength 500 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Details -; -3D_15N-separated_NOESY -3D_13C-separated_NOESY -2D NOESY -HMQC-J -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_cond_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 6.5 0.2 n/a - temperature 300 1 K - pressure 1 . atm - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 - DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 - DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 - DSS H 2 'methyl protons' ppm 0.0 . indirect . . . 0.153506088 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_set_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - $sample_2 - $sample_3 - $sample_4 - - stop_ - - _Sample_conditions_label $sample_cond_1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name "Apaf-1 CARD" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 MET N N 124.01 . 1 - 2 1 MET H H 8.11 . 1 - 3 1 MET CA C 55.37 . 1 - 4 1 MET HA H 4.09 . 1 - 5 1 MET HB2 H 1.71 . 2 - 6 1 MET HB3 H 2.05 . 2 - 7 1 MET HG2 H 2.24 . 2 - 8 1 MET HG3 H 2.52 . 2 - 9 2 ASP N N 127.51 . 1 - 10 2 ASP H H 9.39 . 1 - 11 2 ASP CA C 54.77 . 1 - 12 2 ASP HA H 4.28 . 1 - 13 2 ASP HB2 H 2.56 . 2 - 14 2 ASP HB3 H 2.64 . 2 - 15 3 ALA N N 126.41 . 1 - 16 3 ALA H H 8.69 . 1 - 17 3 ALA CA C 55.27 . 1 - 18 3 ALA HA H 3.83 . 1 - 19 3 ALA HB H 1.33 . 1 - 20 3 ALA CB C 18.00 . 1 - 21 4 LYS N N 116.81 . 1 - 22 4 LYS H H 8.54 . 1 - 23 4 LYS CA C 59.27 . 1 - 24 4 LYS HA H 3.87 . 1 - 25 4 LYS HB2 H 1.66 . 2 - 26 4 LYS HB3 H 1.73 . 2 - 27 4 LYS HG2 H 1.21 . 2 - 28 4 LYS HG3 H 1.38 . 2 - 29 4 LYS HD2 H 1.53 . 1 - 30 4 LYS HD3 H 1.53 . 1 - 31 5 ALA N N 123.31 . 1 - 32 5 ALA H H 6.74 . 1 - 33 5 ALA CA C 54.57 . 1 - 34 5 ALA HA H 3.67 . 1 - 35 5 ALA HB H 0.62 . 1 - 36 5 ALA CB C 16.40 . 1 - 37 6 ARG N N 118.81 . 1 - 38 6 ARG H H 7.90 . 1 - 39 6 ARG CA C 59.77 . 1 - 40 6 ARG HA H 3.72 . 1 - 41 6 ARG HB2 H 1.59 . 1 - 42 6 ARG HB3 H 1.59 . 1 - 43 6 ARG HG2 H 1.42 . 1 - 44 6 ARG HG3 H 1.42 . 1 - 45 6 ARG HD2 H 3.17 . 1 - 46 6 ARG HD3 H 3.17 . 1 - 47 7 ASN N N 114.61 . 1 - 48 7 ASN H H 8.61 . 1 - 49 7 ASN CA C 55.57 . 1 - 50 7 ASN HA H 4.33 . 1 - 51 7 ASN HB2 H 2.67 . 2 - 52 7 ASN HB3 H 2.76 . 2 - 53 8 CYS N N 121.81 . 1 - 54 8 CYS H H 7.71 . 1 - 55 8 CYS CA C 63.77 . 1 - 56 8 CYS HA H 4.14 . 1 - 57 8 CYS HB2 H 3.18 . 2 - 58 8 CYS HB3 H 3.29 . 2 - 59 9 LEU N N 118.51 . 1 - 60 9 LEU H H 7.86 . 1 - 61 9 LEU CA C 57.97 . 1 - 62 9 LEU HA H 3.94 . 1 - 63 9 LEU HB2 H 1.76 . 2 - 64 9 LEU HB3 H 1.97 . 2 - 65 9 LEU HG H 1.48 . 1 - 66 9 LEU HD1 H 0.73 . 2 - 67 9 LEU HD2 H 0.74 . 2 - 68 9 LEU CD1 C 24.57 . 1 - 69 9 LEU CD2 C 25.77 . 1 - 70 10 LEU N N 115.11 . 1 - 71 10 LEU H H 8.16 . 1 - 72 10 LEU CA C 57.57 . 1 - 73 10 LEU HA H 3.87 . 1 - 74 10 LEU HB2 H 1.76 . 2 - 75 10 LEU HB3 H 1.82 . 2 - 76 10 LEU HG H 1.35 . 1 - 77 10 LEU CD1 C 23.07 . 1 - 78 10 LEU HD1 H 0.78 . 1 - 79 10 LEU HD2 H 0.78 . 1 - 80 11 GLN N N 119.61 . 1 - 81 11 GLN H H 8.30 . 1 - 82 11 GLN CA C 58.07 . 1 - 83 11 GLN HA H 3.81 . 1 - 84 11 GLN HB2 H 1.57 . 2 - 85 11 GLN HB3 H 1.73 . 2 - 86 11 GLN HG2 H 1.94 . 1 - 87 11 GLN HG3 H 1.94 . 1 - 88 12 HIS N N 114.61 . 1 - 89 12 HIS H H 7.29 . 1 - 90 12 HIS CA C 55.27 . 1 - 91 12 HIS HA H 5.08 . 1 - 92 12 HIS HB2 H 2.65 . 2 - 93 12 HIS HB3 H 3.27 . 2 - 94 12 HIS HD2 H 7.27 . 1 - 95 12 HIS HE1 H 7.80 . 1 - 96 13 ARG N N 121.41 . 1 - 97 13 ARG H H 7.37 . 1 - 98 13 ARG CA C 60.77 . 1 - 99 13 ARG HA H 3.86 . 1 - 100 13 ARG HB2 H 1.90 . 2 - 101 13 ARG HB3 H 2.11 . 2 - 102 13 ARG HG2 H 1.53 . 2 - 103 13 ARG HG3 H 1.69 . 2 - 104 14 GLU N N 118.51 . 1 - 105 14 GLU H H 8.68 . 1 - 106 14 GLU CA C 59.57 . 1 - 107 14 GLU HA H 3.86 . 1 - 108 14 GLU HB2 H 1.93 . 1 - 109 14 GLU HB3 H 1.93 . 1 - 110 14 GLU HG2 H 2.14 . 2 - 111 14 GLU HG3 H 2.24 . 2 - 112 15 ALA N N 122.21 . 1 - 113 15 ALA H H 7.73 . 1 - 114 15 ALA CA C 54.57 . 1 - 115 15 ALA HA H 2.68 . 1 - 116 15 ALA HB H 1.37 . 1 - 117 15 ALA CB C 17.30 . 1 - 118 16 LEU N N 116.81 . 1 - 119 16 LEU H H 7.91 . 1 - 120 16 LEU CA C 57.77 . 1 - 121 16 LEU HA H 3.88 . 1 - 122 16 LEU HB2 H 1.81 . 2 - 123 16 LEU HB3 H 2.05 . 2 - 124 16 LEU HG H 1.20 . 1 - 125 16 LEU HD1 H 0.92 . 2 - 126 16 LEU HD2 H 0.75 . 2 - 127 16 LEU CD1 C 26.57 . 1 - 128 16 LEU CD2 C 22.57 . 1 - 129 17 GLU N N 115.91 . 1 - 130 17 GLU H H 8.50 . 1 - 131 17 GLU CA C 58.37 . 1 - 132 17 GLU HA H 3.64 . 1 - 133 17 GLU HB2 H 1.86 . 2 - 134 17 GLU HB3 H 1.96 . 2 - 135 17 GLU HG2 H 2.51 . 1 - 136 17 GLU HG3 H 2.51 . 1 - 137 18 LYS N N 114.61 . 1 - 138 18 LYS H H 7.28 . 1 - 139 18 LYS CA C 58.47 . 1 - 140 18 LYS HA H 3.95 . 1 - 141 18 LYS HB2 H 1.76 . 1 - 142 18 LYS HB3 H 1.76 . 1 - 143 18 LYS HG2 H 1.45 . 1 - 144 18 LYS HG3 H 1.45 . 1 - 145 18 LYS HD2 H 1.64 . 1 - 146 18 LYS HD3 H 1.64 . 1 - 147 19 ASP N N 114.21 . 1 - 148 19 ASP H H 6.95 . 1 - 149 19 ASP CA C 55.07 . 1 - 150 19 ASP HA H 4.96 . 1 - 151 19 ASP HB2 H 2.38 . 2 - 152 19 ASP HB3 H 2.61 . 2 - 153 20 ILE N N 113.11 . 1 - 154 20 ILE H H 7.52 . 1 - 155 20 ILE CA C 63.27 . 1 - 156 20 ILE HA H 3.65 . 1 - 157 20 ILE HB H 1.29 . 1 - 158 20 ILE HG2 H 0.31 . 1 - 159 20 ILE CG2 C 16.97 . 1 - 160 20 ILE HG12 H 0.95 . 1 - 161 20 ILE HG13 H 0.95 . 1 - 162 20 ILE HD1 H 0.63 . 1 - 163 20 ILE CD1 C 14.07 . 1 - 164 21 LYS N N 123.31 . 1 - 165 21 LYS H H 7.37 . 1 - 166 21 LYS CA C 55.07 . 1 - 167 21 LYS HA H 4.50 . 1 - 168 21 LYS HB2 H 1.81 . 2 - 169 21 LYS HB3 H 1.95 . 2 - 170 21 LYS HG2 H 1.34 . 2 - 171 21 LYS HG3 H 1.53 . 2 - 172 21 LYS HD2 H 1.56 . 2 - 173 21 LYS HD3 H 1.65 . 2 - 174 22 THR CA C 66.27 . 1 - 175 22 THR HA H 3.64 . 1 - 176 22 THR CB C 69.20 . 1 - 177 22 THR HB H 4.04 . 1 - 178 22 THR HG2 H 1.10 . 1 - 179 22 THR CG2 C 21.27 . 1 - 180 23 SER HA H 4.42 . 1 - 181 24 TYR N N 119.21 . 1 - 182 24 TYR H H 7.46 . 1 - 183 24 TYR CA C 59.07 . 1 - 184 24 TYR HA H 4.39 . 1 - 185 24 TYR HB2 H 2.93 . 2 - 186 24 TYR HB3 H 3.14 . 2 - 187 24 TYR HD1 H 7.16 . 1 - 188 24 TYR HD2 H 7.16 . 1 - 189 24 TYR HE1 H 6.77 . 1 - 190 24 TYR HE2 H 6.77 . 1 - 191 25 ILE N N 117.01 . 1 - 192 25 ILE H H 7.27 . 1 - 193 25 ILE CA C 62.77 . 1 - 194 25 ILE HA H 3.80 . 1 - 195 25 ILE HB H 1.81 . 1 - 196 25 ILE HG2 H 0.89 . 1 - 197 25 ILE CG2 C 17.57 . 1 - 198 25 ILE HG12 H 1.39 . 1 - 199 25 ILE HG13 H 1.39 . 1 - 200 25 ILE HD1 H 0.70 . 1 - 201 25 ILE CD1 C 12.17 . 1 - 202 26 MET N N 117.51 . 1 - 203 26 MET H H 8.44 . 1 - 204 26 MET CA C 61.07 . 1 - 205 26 MET HA H 3.74 . 1 - 206 26 MET HB2 H 2.47 . 1 - 207 26 MET HB3 H 2.47 . 1 - 208 26 MET HG2 H 1.88 . 2 - 209 26 MET HG3 H 2.95 . 2 - 210 26 MET HE H 1.66 . 1 - 211 26 MET CE C 16.07 . 1 - 212 27 ASP N N 118.31 . 1 - 213 27 ASP H H 7.79 . 1 - 214 27 ASP CA C 57.77 . 1 - 215 27 ASP HA H 4.19 . 1 - 216 27 ASP HB2 H 2.42 . 2 - 217 27 ASP HB3 H 2.48 . 2 - 218 28 HIS N N 116.81 . 1 - 219 28 HIS H H 7.21 . 1 - 220 28 HIS CA C 58.57 . 1 - 221 28 HIS HA H 4.29 . 1 - 222 28 HIS HB2 H 3.18 . 2 - 223 28 HIS HB3 H 3.50 . 2 - 224 29 MET N N 117.51 . 1 - 225 29 MET H H 7.65 . 1 - 226 29 MET CA C 59.27 . 1 - 227 29 MET HA H 4.21 . 1 - 228 29 MET HB2 H 1.94 . 2 - 229 29 MET HB3 H 2.06 . 2 - 230 29 MET HG2 H 2.71 . 1 - 231 29 MET HG3 H 2.71 . 1 - 232 30 ILE N N 121.81 . 1 - 233 30 ILE H H 8.95 . 1 - 234 30 ILE CA C 64.27 . 1 - 235 30 ILE HA H 4.04 . 1 - 236 30 ILE HB H 1.77 . 1 - 237 30 ILE HG2 H 0.76 . 1 - 238 30 ILE CG2 C 16.57 . 1 - 239 30 ILE HG12 H 1.46 . 2 - 240 30 ILE HG13 H 1.63 . 2 - 241 30 ILE HD1 H 0.60 . 1 - 242 30 ILE CD1 C 13.37 . 1 - 243 31 SER N N 117.91 . 1 - 244 31 SER H H 7.80 . 1 - 245 31 SER CA C 61.47 . 1 - 246 31 SER HA H 4.05 . 1 - 247 31 SER HB2 H 3.96 . 1 - 248 31 SER HB3 H 3.96 . 1 - 249 32 ASP N N 118.31 . 1 - 250 32 ASP H H 7.93 . 1 - 251 32 ASP CA C 55.27 . 1 - 252 32 ASP HA H 4.36 . 1 - 253 32 ASP HB2 H 2.89 . 2 - 254 32 ASP HB3 H 2.98 . 2 - 255 33 GLY N N 104.81 . 1 - 256 33 GLY H H 7.54 . 1 - 257 33 GLY CA C 44.47 . 1 - 258 33 GLY HA2 H 3.61 . 2 - 259 33 GLY HA3 H 3.81 . 2 - 260 34 PHE N N 117.51 . 1 - 261 34 PHE H H 7.69 . 1 - 262 34 PHE CA C 58.67 . 1 - 263 34 PHE HA H 4.71 . 1 - 264 34 PHE HB2 H 2.37 . 2 - 265 34 PHE HB3 H 3.76 . 2 - 266 34 PHE HD1 H 7.24 . 1 - 267 34 PHE HD2 H 7.24 . 1 - 268 34 PHE HE1 H 7.24 . 1 - 269 34 PHE HE2 H 7.24 . 1 - 270 34 PHE HZ H 7.23 . 1 - 271 35 LEU N N 119.61 . 1 - 272 35 LEU H H 7.05 . 1 - 273 35 LEU CA C 53.27 . 1 - 274 35 LEU HA H 4.64 . 1 - 275 35 LEU HB2 H 1.47 . 2 - 276 35 LEU HB3 H 1.75 . 2 - 277 35 LEU HG H 1.10 . 1 - 278 35 LEU CD1 C 25.77 . 1 - 279 35 LEU HD1 H 0.77 . 1 - 280 35 LEU HD2 H 0.77 . 1 - 281 36 THR N N 116.21 . 1 - 282 36 THR H H 8.96 . 1 - 283 36 THR HA H 4.63 . 1 - 284 36 THR CB C 71.20 . 1 - 285 36 THR HB H 4.59 . 1 - 286 36 THR HG2 H 1.11 . 1 - 287 36 THR CG2 C 21.27 . 1 - 288 37 ILE N N 119.91 . 1 - 289 37 ILE H H 8.58 . 1 - 290 37 ILE CA C 63.77 . 1 - 291 37 ILE HA H 3.95 . 1 - 292 37 ILE HB H 1.85 . 1 - 293 37 ILE HG2 H 0.90 . 1 - 294 37 ILE CG2 C 17.27 . 1 - 295 37 ILE HG12 H 1.27 . 2 - 296 37 ILE HG13 H 1.48 . 2 - 297 37 ILE HD1 H 0.80 . 1 - 298 37 ILE CD1 C 12.47 . 1 - 299 38 SER N N 115.51 . 1 - 300 38 SER H H 7.98 . 1 - 301 38 SER CA C 61.27 . 1 - 302 38 SER HA H 4.19 . 1 - 303 38 SER HB2 H 3.75 . 1 - 304 38 SER HB3 H 3.75 . 1 - 305 39 GLU N N 123.81 . 1 - 306 39 GLU H H 7.57 . 1 - 307 39 GLU CA C 59.37 . 1 - 308 39 GLU HA H 3.73 . 1 - 309 39 GLU HB2 H 1.83 . 2 - 310 39 GLU HB3 H 2.17 . 2 - 311 39 GLU HG2 H 2.33 . 1 - 312 39 GLU HG3 H 2.33 . 1 - 313 40 GLU N N 120.71 . 1 - 314 40 GLU H H 8.23 . 1 - 315 40 GLU CA C 59.27 . 1 - 316 40 GLU HA H 3.93 . 1 - 317 40 GLU HB2 H 2.42 . 1 - 318 40 GLU HB3 H 2.42 . 1 - 319 41 GLU N N 118.11 . 1 - 320 41 GLU H H 8.03 . 1 - 321 41 GLU HA H 3.94 . 1 - 322 41 GLU HB2 H 1.91 . 2 - 323 41 GLU HB3 H 2.04 . 2 - 324 42 LYS N N 118.81 . 1 - 325 42 LYS H H 7.33 . 1 - 326 42 LYS CA C 58.77 . 1 - 327 42 LYS HA H 3.89 . 1 - 328 42 LYS HB2 H 1.56 . 2 - 329 42 LYS HB3 H 1.86 . 2 - 330 42 LYS HG2 H 1.34 . 1 - 331 42 LYS HG3 H 1.34 . 1 - 332 42 LYS HD2 H 1.48 . 1 - 333 42 LYS HD3 H 1.48 . 1 - 334 43 VAL N N 119.41 . 1 - 335 43 VAL H H 7.78 . 1 - 336 43 VAL CA C 66.97 . 1 - 337 43 VAL HA H 3.43 . 1 - 338 43 VAL CB C 31.70 . 1 - 339 43 VAL HB H 1.95 . 1 - 340 43 VAL HG1 H 0.96 . 2 - 341 43 VAL HG2 H 0.84 . 2 - 342 43 VAL CG1 C 21.57 . 1 - 343 43 VAL CG2 C 22.57 . 1 - 344 44 ARG N N 116.41 . 1 - 345 44 ARG H H 8.35 . 1 - 346 44 ARG CA C 58.77 . 1 - 347 44 ARG HA H 3.64 . 1 - 348 44 ARG HB2 H 1.69 . 1 - 349 44 ARG HB3 H 1.69 . 1 - 350 44 ARG HG2 H 1.54 . 1 - 351 44 ARG HG3 H 1.54 . 1 - 352 45 ASN N N 113.81 . 1 - 353 45 ASN H H 7.37 . 1 - 354 45 ASN CA C 53.67 . 1 - 355 45 ASN HA H 4.43 . 1 - 356 45 ASN HB2 H 2.69 . 2 - 357 45 ASN HB3 H 2.80 . 2 - 358 46 GLU N N 121.41 . 1 - 359 46 GLU H H 7.74 . 1 - 360 46 GLU CA C 54.07 . 1 - 361 46 GLU HA H 4.52 . 1 - 362 46 GLU HB2 H 1.82 . 2 - 363 46 GLU HB3 H 2.19 . 2 - 364 46 GLU HG2 H 2.42 . 1 - 365 46 GLU HG3 H 2.42 . 1 - 366 48 THR N N 105.11 . 1 - 367 48 THR H H 6.77 . 1 - 368 48 THR CA C 58.47 . 1 - 369 48 THR HA H 4.81 . 1 - 370 48 THR CB C 73.10 . 1 - 371 48 THR HB H 4.54 . 1 - 372 48 THR HG2 H 1.18 . 1 - 373 50 GLN HA H 4.29 . 1 - 374 51 GLN N N 117.51 . 1 - 375 51 GLN H H 7.60 . 1 - 376 51 GLN HA H 4.07 . 1 - 377 51 GLN HB2 H 1.86 . 2 - 378 51 GLN HB3 H 2.22 . 2 - 379 51 GLN HG2 H 2.47 . 1 - 380 51 GLN HG3 H 2.47 . 1 - 381 52 ARG N N 122.81 . 1 - 382 52 ARG H H 8.44 . 1 - 383 52 ARG CA C 57.37 . 1 - 384 52 ARG HA H 3.94 . 1 - 385 52 ARG HB2 H 2.02 . 1 - 386 52 ARG HB3 H 2.02 . 1 - 387 52 ARG HG2 H 1.66 . 1 - 388 52 ARG HG3 H 1.66 . 1 - 389 53 ALA N N 121.81 . 1 - 390 53 ALA H H 8.13 . 1 - 391 53 ALA CA C 55.37 . 1 - 392 53 ALA HA H 3.63 . 1 - 393 53 ALA HB H 1.49 . 1 - 394 53 ALA CB C 18.70 . 1 - 395 54 ALA N N 118.51 . 1 - 396 54 ALA H H 8.42 . 1 - 397 54 ALA CA C 54.77 . 1 - 398 54 ALA HA H 3.98 . 1 - 399 54 ALA HB H 1.34 . 1 - 400 54 ALA CB C 18.40 . 1 - 401 55 MET N N 118.11 . 1 - 402 55 MET H H 7.82 . 1 - 403 55 MET CA C 56.87 . 1 - 404 55 MET HA H 4.24 . 1 - 405 55 MET HB2 H 2.24 . 2 - 406 55 MET HB3 H 2.40 . 2 - 407 55 MET HE H 1.97 . 1 - 408 55 MET CE C 16.77 . 1 - 409 56 LEU N N 120.71 . 1 - 410 56 LEU H H 8.20 . 1 - 411 56 LEU CA C 57.77 . 1 - 412 56 LEU HA H 3.92 . 1 - 413 56 LEU HB2 H 1.95 . 1 - 414 56 LEU HB3 H 1.95 . 1 - 415 56 LEU HG H 1.40 . 1 - 416 56 LEU HD1 H 0.81 . 1 - 417 56 LEU HD2 H 0.81 . 1 - 418 57 ILE N N 118.11 . 1 - 419 57 ILE H H 8.11 . 1 - 420 57 ILE CA C 65.07 . 1 - 421 57 ILE HA H 3.14 . 1 - 422 57 ILE HB H 1.90 . 1 - 423 57 ILE HG2 H 0.68 . 1 - 424 57 ILE CG2 C 16.97 . 1 - 425 57 ILE HG12 H 0.97 . 2 - 426 57 ILE HG13 H 1.52 . 2 - 427 57 ILE HD1 H 0.74 . 1 - 428 57 ILE CD1 C 14.07 . 1 - 429 58 LYS N N 119.21 . 1 - 430 58 LYS H H 7.80 . 1 - 431 58 LYS CA C 60.07 . 1 - 432 58 LYS HA H 3.73 . 1 - 433 58 LYS HB2 H 1.90 . 1 - 434 58 LYS HB3 H 1.90 . 1 - 435 58 LYS HG2 H 1.26 . 1 - 436 58 LYS HG3 H 1.26 . 1 - 437 59 MET N N 116.81 . 1 - 438 59 MET H H 7.95 . 1 - 439 59 MET CA C 58.57 . 1 - 440 59 MET HA H 3.95 . 1 - 441 59 MET HB2 H 1.66 . 2 - 442 59 MET HB3 H 2.20 . 2 - 443 59 MET HG2 H 2.49 . 2 - 444 59 MET HG3 H 2.60 . 2 - 445 59 MET HE H 1.93 . 1 - 446 59 MET CE C 15.77 . 1 - 447 60 ILE N N 120.91 . 1 - 448 60 ILE H H 8.18 . 1 - 449 60 ILE CA C 65.07 . 1 - 450 60 ILE HA H 3.23 . 1 - 451 60 ILE HB H 1.48 . 1 - 452 60 ILE HG2 H 0.44 . 1 - 453 60 ILE CG2 C 16.87 . 1 - 454 60 ILE HG12 H 0.57 . 2 - 455 60 ILE HG13 H 0.56 . 2 - 456 60 ILE HD1 H -0.11 . 1 - 457 60 ILE CD1 C 12.77 . 1 - 458 61 LEU N N 118.11 . 1 - 459 61 LEU H H 8.02 . 1 - 460 61 LEU CA C 57.27 . 1 - 461 61 LEU HA H 3.77 . 1 - 462 61 LEU HB2 H 1.60 . 2 - 463 61 LEU HB3 H 1.87 . 2 - 464 61 LEU HG H 1.38 . 1 - 465 61 LEU HD1 H 0.41 . 2 - 466 61 LEU HD2 H 0.86 . 2 - 467 61 LEU CD1 C 17.57 . 1 - 468 61 LEU CD2 C 24.77 . 1 - 469 62 LYS N N 116.41 . 1 - 470 62 LYS H H 7.02 . 1 - 471 62 LYS CA C 55.77 . 1 - 472 62 LYS HA H 4.41 . 1 - 473 62 LYS HB2 H 1.77 . 2 - 474 62 LYS HB3 H 2.04 . 2 - 475 62 LYS HG2 H 1.40 . 2 - 476 62 LYS HG3 H 1.57 . 2 - 477 62 LYS HD2 H 1.60 . 1 - 478 62 LYS HD3 H 1.60 . 1 - 479 63 LYS N N 122.01 . 1 - 480 63 LYS H H 7.83 . 1 - 481 63 LYS CA C 55.77 . 1 - 482 63 LYS HA H 4.57 . 1 - 483 63 LYS HB2 H 1.97 . 2 - 484 63 LYS HB3 H 2.15 . 2 - 485 63 LYS HG2 H 1.39 . 1 - 486 63 LYS HG3 H 1.39 . 1 - 487 63 LYS HD2 H 1.73 . 2 - 488 63 LYS HD3 H 1.72 . 2 - 489 64 ASP N N 117.91 . 1 - 490 64 ASP H H 7.54 . 1 - 491 64 ASP CA C 52.27 . 1 - 492 64 ASP HA H 4.52 . 1 - 493 64 ASP HB2 H 2.69 . 2 - 494 64 ASP HB3 H 3.08 . 2 - 495 65 ASN N N 119.01 . 1 - 496 65 ASN H H 8.53 . 1 - 497 65 ASN CA C 55.77 . 1 - 498 65 ASN HA H 4.24 . 1 - 499 65 ASN HB2 H 2.55 . 2 - 500 65 ASN HB3 H 2.75 . 2 - 501 66 ASP N N 118.51 . 1 - 502 66 ASP H H 8.11 . 1 - 503 66 ASP CA C 57.07 . 1 - 504 66 ASP HA H 4.04 . 1 - 505 66 ASP HB2 H 2.14 . 2 - 506 66 ASP HB3 H 2.29 . 2 - 507 67 SER N N 118.11 . 1 - 508 67 SER H H 7.88 . 1 - 509 67 SER CA C 62.47 . 1 - 510 67 SER HA H 4.00 . 1 - 511 67 SER HB2 H 3.45 . 2 - 512 67 SER HB3 H 3.56 . 2 - 513 68 TYR N N 124.21 . 1 - 514 68 TYR H H 7.55 . 1 - 515 68 TYR CA C 61.97 . 1 - 516 68 TYR HA H 3.76 . 1 - 517 68 TYR HB2 H 2.78 . 2 - 518 68 TYR HB3 H 3.44 . 2 - 519 68 TYR HD1 H 6.70 . 1 - 520 68 TYR HD2 H 6.70 . 1 - 521 68 TYR HE1 H 6.57 . 1 - 522 68 TYR HE2 H 6.57 . 1 - 523 69 VAL N N 118.81 . 1 - 524 69 VAL H H 7.95 . 1 - 525 69 VAL CA C 67.07 . 1 - 526 69 VAL HA H 3.41 . 1 - 527 69 VAL HB H 2.08 . 1 - 528 69 VAL HG1 H 0.95 . 2 - 529 69 VAL HG2 H 1.06 . 2 - 530 69 VAL CG1 C 21.27 . 1 - 531 69 VAL CG2 C 23.47 . 1 - 532 70 SER N N 114.21 . 1 - 533 70 SER H H 7.66 . 1 - 534 70 SER CA C 61.57 . 1 - 535 70 SER HA H 4.27 . 1 - 536 70 SER HB2 H 3.83 . 2 - 537 70 SER HB3 H 4.02 . 2 - 538 71 PHE N N 121.41 . 1 - 539 71 PHE H H 8.17 . 1 - 540 71 PHE CA C 60.27 . 1 - 541 71 PHE HA H 4.38 . 1 - 542 71 PHE HB2 H 3.10 . 2 - 543 71 PHE HB3 H 3.09 . 2 - 544 71 PHE HD1 H 6.92 . 1 - 545 71 PHE HD2 H 6.92 . 1 - 546 71 PHE HE1 H 6.82 . 1 - 547 71 PHE HE2 H 6.82 . 1 - 548 71 PHE HZ H 6.73 . 1 - 549 72 TYR N N 120.31 . 1 - 550 72 TYR H H 8.43 . 1 - 551 72 TYR CA C 61.97 . 1 - 552 72 TYR HA H 3.46 . 1 - 553 72 TYR HB2 H 2.56 . 2 - 554 72 TYR HB3 H 3.17 . 2 - 555 72 TYR HD1 H 6.91 . 1 - 556 72 TYR HD2 H 6.91 . 1 - 557 72 TYR HE1 H 6.79 . 1 - 558 72 TYR HE2 H 6.79 . 1 - 559 73 ASN N N 117.21 . 1 - 560 73 ASN H H 8.85 . 1 - 561 73 ASN CA C 55.27 . 1 - 562 73 ASN HA H 4.00 . 1 - 563 73 ASN HB2 H 2.55 . 2 - 564 73 ASN HB3 H 2.95 . 2 - 565 74 ALA N N 125.31 . 1 - 566 74 ALA H H 8.39 . 1 - 567 74 ALA CA C 55.27 . 1 - 568 74 ALA HA H 3.56 . 1 - 569 74 ALA HB H 1.60 . 1 - 570 74 ALA CB C 19.50 . 1 - 571 75 LEU N N 117.71 . 1 - 572 75 LEU H H 7.96 . 1 - 573 75 LEU CA C 57.77 . 1 - 574 75 LEU HA H 3.69 . 1 - 575 75 LEU HB2 H 1.62 . 2 - 576 75 LEU HB3 H 1.72 . 2 - 577 75 LEU HG H 1.01 . 1 - 578 75 LEU HD1 H -0.06 . 2 - 579 75 LEU HD2 H 0.18 . 2 - 580 75 LEU CD1 C 26.07 . 1 - 581 75 LEU CD2 C 23.27 . 1 - 582 76 LEU N N 118.31 . 1 - 583 76 LEU H H 7.57 . 1 - 584 76 LEU CA C 57.67 . 1 - 585 76 LEU HA H 3.43 . 1 - 586 76 LEU HB2 H 1.24 . 1 - 587 76 LEU HB3 H 1.24 . 1 - 588 76 LEU HG H 1.15 . 1 - 589 76 LEU HD1 H 0.67 . 2 - 590 76 LEU HD2 H 0.51 . 2 - 591 76 LEU CD1 C 24.77 . 1 - 592 76 LEU CD2 C 24.07 . 1 - 593 77 HIS N N 119.41 . 1 - 594 77 HIS H H 8.39 . 1 - 595 77 HIS CA C 58.77 . 1 - 596 77 HIS HA H 4.06 . 1 - 597 77 HIS HB2 H 2.85 . 2 - 598 77 HIS HB3 H 2.93 . 2 - 599 77 HIS HD2 H 6.90 . 1 - 600 78 GLU N N 114.41 . 1 - 601 78 GLU H H 7.60 . 1 - 602 78 GLU CA C 54.77 . 1 - 603 78 GLU HA H 4.29 . 1 - 604 78 GLU HB2 H 2.41 . 2 - 605 78 GLU HB3 H 1.84 . 2 - 606 78 GLU HG2 H 2.40 . 2 - 607 78 GLU HG3 H 2.56 . 2 - 608 79 GLY N N 105.51 . 1 - 609 79 GLY H H 7.45 . 1 - 610 79 GLY CA C 45.57 . 1 - 611 79 GLY HA2 H 3.51 . 2 - 612 79 GLY HA3 H 3.88 . 2 - 613 80 TYR N N 123.31 . 1 - 614 80 TYR H H 8.32 . 1 - 615 80 TYR CA C 55.77 . 1 - 616 80 TYR HA H 4.73 . 1 - 617 80 TYR HB2 H 2.66 . 2 - 618 80 TYR HB3 H 2.94 . 2 - 619 80 TYR HD1 H 7.10 . 1 - 620 80 TYR HD2 H 7.10 . 1 - 621 80 TYR HE1 H 6.83 . 1 - 622 80 TYR HE2 H 6.83 . 1 - 623 81 LYS N N 121.21 . 1 - 624 81 LYS H H 7.70 . 1 - 625 81 LYS CA C 59.97 . 1 - 626 81 LYS HA H 3.56 . 1 - 627 81 LYS HB2 H 1.68 . 1 - 628 81 LYS HB3 H 1.68 . 1 - 629 81 LYS HG2 H 1.22 . 2 - 630 81 LYS HG3 H 1.26 . 2 - 631 81 LYS HD2 H 1.53 . 1 - 632 81 LYS HD3 H 1.53 . 1 - 633 82 ASP N N 119.41 . 1 - 634 82 ASP H H 8.41 . 1 - 635 82 ASP CA C 56.77 . 1 - 636 82 ASP HA H 4.29 . 1 - 637 82 ASP HB2 H 2.59 . 1 - 638 82 ASP HB3 H 2.59 . 1 - 639 83 LEU N N 120.11 . 1 - 640 83 LEU H H 7.68 . 1 - 641 83 LEU CA C 56.77 . 1 - 642 83 LEU HA H 3.95 . 1 - 643 83 LEU HB2 H 1.63 . 2 - 644 83 LEU HB3 H 1.74 . 2 - 645 83 LEU HG H 1.12 . 1 - 646 83 LEU HD1 H 0.76 . 2 - 647 83 LEU HD2 H 0.66 . 2 - 648 83 LEU CD1 C 26.57 . 1 - 649 83 LEU CD2 C 21.77 . 1 - 650 84 ALA N N 120.11 . 1 - 651 84 ALA H H 8.18 . 1 - 652 84 ALA CA C 55.17 . 1 - 653 84 ALA HA H 3.67 . 1 - 654 84 ALA HB H 0.98 . 1 - 655 84 ALA CB C 17.00 . 1 - 656 85 ALA N N 118.31 . 1 - 657 85 ALA H H 7.57 . 1 - 658 85 ALA CA C 54.77 . 1 - 659 85 ALA HA H 4.11 . 1 - 660 85 ALA HB H 1.40 . 1 - 661 85 ALA CB C 17.50 . 1 - 662 86 LEU N N 117.21 . 1 - 663 86 LEU H H 7.17 . 1 - 664 86 LEU CA C 56.77 . 1 - 665 86 LEU HA H 3.79 . 1 - 666 86 LEU HB2 H 1.68 . 2 - 667 86 LEU HB3 H 1.76 . 2 - 668 86 LEU HG H 0.12 . 1 - 669 86 LEU HD1 H 0.59 . 2 - 670 86 LEU HD2 H 0.48 . 2 - 671 86 LEU CD1 C 24.77 . 1 - 672 86 LEU CD2 C 20.77 . 1 - 673 87 LEU N N 114.61 . 1 - 674 87 LEU H H 7.29 . 1 - 675 87 LEU CA C 54.77 . 1 - 676 87 LEU HA H 4.63 . 1 - 677 87 LEU HB2 H 1.86 . 1 - 678 87 LEU HB3 H 1.86 . 1 - 679 87 LEU HG H 1.60 . 1 - 680 87 LEU HD1 H 0.63 . 2 - 681 87 LEU HD2 H 0.79 . 2 - 682 87 LEU CD1 C 25.77 . 1 - 683 87 LEU CD2 C 22.57 . 1 - 684 88 HIS N N 122.91 . 1 - 685 88 HIS H H 8.12 . 1 - 686 88 HIS CA C 60.07 . 1 - 687 88 HIS HA H 3.69 . 1 - 688 88 HIS HB2 H 3.17 . 2 - 689 88 HIS HB3 H 3.42 . 2 - 690 88 HIS HD2 H 6.99 . 1 - 691 89 ASP N N 117.21 . 1 - 692 89 ASP H H 8.28 . 1 - 693 89 ASP CA C 56.57 . 1 - 694 89 ASP HA H 4.28 . 1 - 695 89 ASP HB2 H 2.59 . 1 - 696 89 ASP HB3 H 2.59 . 1 - 697 90 GLY N N 105.11 . 1 - 698 90 GLY H H 7.47 . 1 - 699 90 GLY CA C 44.27 . 1 - 700 90 GLY HA2 H 3.42 . 2 - 701 90 GLY HA3 H 3.78 . 2 - 702 91 ILE N N 120.51 . 1 - 703 91 ILE H H 6.89 . 1 - 704 91 ILE CA C 59.07 . 1 - 705 91 ILE HA H 3.72 . 1 - 706 91 ILE HB H 1.43 . 1 - 707 91 ILE HG2 H 0.60 . 1 - 708 91 ILE CG2 C 15.37 . 1 - 709 91 ILE CG1 C 28.27 . 1 - 710 91 ILE HG12 H 0.74 . 2 - 711 91 ILE HG13 H 1.16 . 2 - 712 91 ILE HD1 H 0.04 . 1 - 713 91 ILE CD1 C 12.07 . 1 - 714 92 PRO HG2 H 2.53 . 1 - 715 92 PRO HG3 H 2.53 . 1 - 716 92 PRO HD2 H 3.25 . 1 - 717 92 PRO HD3 H 3.25 . 1 - 718 93 VAL N N 121.41 . 1 - 719 93 VAL H H 8.07 . 1 - 720 93 VAL CA C 62.07 . 1 - 721 93 VAL HA H 3.94 . 1 - 722 93 VAL HB H 1.91 . 1 - 723 93 VAL HG1 H 0.80 . 1 - 724 93 VAL HG2 H 0.80 . 1 - 725 94 VAL N N 124.61 . 1 - 726 94 VAL H H 8.16 . 1 - 727 94 VAL CA C 61.77 . 1 - 728 94 VAL HA H 4.09 . 1 - 729 94 VAL HB H 2.00 . 1 - 730 94 VAL HG1 H 0.82 . 1 - 731 94 VAL HG2 H 0.82 . 1 - 732 95 SER N N 120.31 . 1 - 733 95 SER H H 8.42 . 1 - 734 95 SER CA C 57.57 . 1 - 735 95 SER HA H 4.44 . 1 - 736 95 SER HB2 H 3.78 . 1 - 737 95 SER HB3 H 3.78 . 1 - 738 96 SER N N 123.31 . 1 - 739 96 SER H H 7.97 . 1 - 740 96 SER HA H 4.19 . 1 - 741 96 SER HB2 H 3.79 . 1 - 742 96 SER HB3 H 3.79 . 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr4679.str.corr b/train_model/shifts/bmr4679.str.corr deleted file mode 100644 index efcb731..0000000 --- a/train_model/shifts/bmr4679.str.corr +++ /dev/null @@ -1,2143 +0,0 @@ -data_4679 - -#Corrected using PDB structure: 2OW9B -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 21 N HA 4.65 5.39 -# 23 T HA 4.92 4.10 -#108 S HA 3.96 3.01 -#123 H HA 5.48 4.72 -#128 D HA 3.97 5.07 -#133 P HA 4.11 2.00 -#141 Y HA 4.85 4.14 -#158 G HA 4.79 3.64 -# -#After reference correction, the following residues still -#have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 23 T CA 55.23 60.82 -# -#After reference correction, the following residues still -#have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 21 N C 182.20 172.47 -# 65 G C 182.67 171.70 -#133 P C 171.99 177.25 -#164 G C 180.55 171.19 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -# 79 S H 12.98 9.56 -#136 L H 12.13 9.52 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.06 0.03 -0.01 0.21 -0.22 -0.04 -# -#bmr4679.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr4679.str file): -#HA CA CB CO N HN -#N/A +0.01 +0.01 +0.21 -0.22 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 +/-0.13 +/-0.15 +/-0.14 +/-0.30 +/-0.06 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.748 0.966 0.995 0.589 0.891 0.675 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.165 0.774 0.904 0.819 1.727 0.346 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -1H, 15N, 13C, and 13CO Assignments and Secondary Structure Determination of -Collagenase-3 (MMP-13) Complexed with a Hydroxamic acid Inhibitor -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Moy Franklin J. . - 2 Chanda Pranab K. . - 3 Cosmi Scott . . - 4 Edris Wade . . - 5 Levin Jeremy I. . - 6 Powers Robert . . - - stop_ - - _BMRB_accession_number 4679 - _BMRB_flat_file_name bmr4679.str - _Entry_type new - _Submission_date 2000-03-06 - _Accession_date 2000-03-06 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 776 - '13C chemical shifts' 635 - '15N chemical shifts' 140 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Letter to the Editor: 1H, 15N, 13C, and 13CO Assignments and Secondary Structure -Determination of Collagenase-3 (MMP-13) Complexed with a Hydroxamic acid -Inhibitor -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code 20414192 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Moy Franklin J. . - 2 Chanda Pranab K. . - 3 Cosmi Scott . . - 4 Edris Wade . . - 5 Levin Jeremy I. . - 6 Powers Robert . . - - stop_ - - _Journal_abbreviation "J. Biomol. NMR" - _Journal_name_full "Journal of Biomolecular NMR" - _Journal_volume 17 - _Journal_issue 3 - _Page_first 269 - _Page_last 270 - _Year 2000 - - loop_ - _Keyword - - 'Matrix Metalloproteinase' - Collagenase-3 - MMP-13 - 'Resonance assignments' - 'Secondary Structure' - 'Hydroxamic acid' - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_MMP-13 - _Saveframe_category molecular_system - - _Mol_system_name "Human Collagenase-3" - _Abbreviation_common MMP-13 - _Enzyme_commission_number 3.4.24.- - - loop_ - _Mol_system_component_name - _Mol_label - - 'Human Collagenase-3' $MMP-13 - WAY-151693 $WAY - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'not present' - - loop_ - _Biological_function - - "matrix metalloproteinase" - - stop_ - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 830C "B Chain B, Collagenase-3 (Mmp-13) Complexed To A Sulphone-Based Hydroxamic Acid" . - PDB 456C "A Chain A, Crystal Structure Of Collagenase-3 (Mmp-13) Complexed To A Diphenyl-Ether Sulphone Based Hydroxamic Acid" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_MMP-13 - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "Human Collagenase-3" - _Name_variant . - _Abbreviation_common MMP-13 - _Mol_thiol_state 'not present' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 165 - _Mol_residue_sequence -; -YNVFPRTLKWSKMNLTYRIV -NYTPDMTHSEVEKAFKKAFK -VWSDVTPLNFTRLHDGIADI -MISFGIKEHGDFYPFDGPSG -LLAHAFPPGPNYGGDAHFDD -DETWTSSSKGYNLFLVAAHE -FGHSLGLDHSKDPGALMFPI -YTYTGKSHFMLPDDDVQGIQ -SLYGP -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 TYR 2 ASN 3 VAL 4 PHE 5 PRO - 6 ARG 7 THR 8 LEU 9 LYS 10 TRP - 11 SER 12 LYS 13 MET 14 ASN 15 LEU - 16 THR 17 TYR 18 ARG 19 ILE 20 VAL - 21 ASN 22 TYR 23 THR 24 PRO 25 ASP - 26 MET 27 THR 28 HIS 29 SER 30 GLU - 31 VAL 32 GLU 33 LYS 34 ALA 35 PHE - 36 LYS 37 LYS 38 ALA 39 PHE 40 LYS - 41 VAL 42 TRP 43 SER 44 ASP 45 VAL - 46 THR 47 PRO 48 LEU 49 ASN 50 PHE - 51 THR 52 ARG 53 LEU 54 HIS 55 ASP - 56 GLY 57 ILE 58 ALA 59 ASP 60 ILE - 61 MET 62 ILE 63 SER 64 PHE 65 GLY - 66 ILE 67 LYS 68 GLU 69 HIS 70 GLY - 71 ASP 72 PHE 73 TYR 74 PRO 75 PHE - 76 ASP 77 GLY 78 PRO 79 SER 80 GLY - 81 LEU 82 LEU 83 ALA 84 HIS 85 ALA - 86 PHE 87 PRO 88 PRO 89 GLY 90 PRO - 91 ASN 92 TYR 93 GLY 94 GLY 95 ASP - 96 ALA 97 HIS 98 PHE 99 ASP 100 ASP - 101 ASP 102 GLU 103 THR 104 TRP 105 THR - 106 SER 107 SER 108 SER 109 LYS 110 GLY - 111 TYR 112 ASN 113 LEU 114 PHE 115 LEU - 116 VAL 117 ALA 118 ALA 119 HIS 120 GLU - 121 PHE 122 GLY 123 HIS 124 SER 125 LEU - 126 GLY 127 LEU 128 ASP 129 HIS 130 SER - 131 LYS 132 ASP 133 PRO 134 GLY 135 ALA - 136 LEU 137 MET 138 PHE 139 PRO 140 ILE - 141 TYR 142 THR 143 TYR 144 THR 145 GLY - 146 LYS 147 SER 148 HIS 149 PHE 150 MET - 151 LEU 152 PRO 153 ASP 154 ASP 155 ASP - 156 VAL 157 GLN 158 GLY 159 ILE 160 GLN - 161 SER 162 LEU 163 TYR 164 GLY 165 PRO - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1FLS "A Chain A, Solution Structure Of The CatalyticFragment Of Human Collagenase-3 (Mmp-13) Complexed WithA Hydroxamic Acid Inhibitor" 100.00 165 100 100 10e-98 - PDB 1FM1 "A Chain A, Solution Structure Of The CatalyticFragment Of Human Collagenase-3 (Mmp-13) Complexed WithA Hydroxamic Acid Inhibitor" 100.00 165 100 100 10e-98 - PDB 456C "A Chain A, Crystal Structure Of Collagenase-3(Mmp-13) Complexed To A Diphenyl-Ether Sulphone BasedHydroxamic Acid" 98.21 168 100 100 10e-98 - PDB 830C "A Chain A, Collagenase-3 (Mmp-13) Complexed ToA Sulphone-Based Hydroxamic Acid" 98.21 168 100 100 10e-98 - PDB 1EUB "A Chain A, Solution Structure Of The CatalyticDomain Of Human Collagenase-3 (Mmp-13) Complexed To APotent Non-Peptidic Sulfonamide Inhibitor" 96.49 171 100 100 10e-98 - EMBL CAA53056.1 "collagenase 3 [Homo sapiens]" 35.03 471 100 100 10e-98 - EMBL CAA57108.1 "collagenase-3 [Homo sapiens]" 35.03 471 100 100 10e-98 - GenBank AAP78940.1 "collagenase-3 deletion variant COL3-DEL[Homo sapiens]" 43.08 383 100 100 10e-98 - GenBank AAH67522.1 "Matrix metalloproteinase 13,preproprotein [Homo sapiens]" 35.03 471 100 100 10e-98 - GenBank AAH74807.1 "Matrix metalloproteinase 13,preproprotein [Homo sapiens]" 35.03 471 100 100 10e-98 - GenBank AAH74808.1 "Matrix metalloproteinase 13,preproprotein [Homo sapiens]" 35.03 471 100 100 10e-98 - GenBank AAP78939.1 "collagenase-3 splice variant COL3-9B-2[Homo sapiens]" 33.74 489 100 100 10e-98 - PIR A53711 "collagenase 3 (EC 3.4.24.-) - human" 35.03 471 100 100 10e-98 - REF NP_002418.1 "matrix metalloproteinase 13preproprotein; collagenase 3 [Homo sapiens]" 35.03 471 100 100 10e-98 - SWISS-PROT P45452 "MM13_HUMAN Collagenase 3 precursor (Matrixmetalloproteinase-13) (MMP-13)" 35.03 471 100 100 10e-98 - - stop_ - -save_ - - - ############# - # Ligands # - ############# - -save_WAY - _Saveframe_category ligand - - _Name_common WAY-151693 - _Abbreviation_common WAY - _Name_IUPAC -; -N-HYDROXY-2-[(4-METHOXY-BENZENESULFONYL)-PYRIDIN-3-YLMETHYL-AMINO]- -3-METHYL-BENZAMIDE -; - _Mol_paramagnetic no - _Mol_aromatic yes - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $MMP-13 Human 9606 Eukaryota Metazoa Homo sapiens - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_type - _Vector_name - - $MMP-13 'recombinant technology' "E. coli" Escherichia coli BL21(DE3) plasmid pProMMP-13 - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $MMP-13 1.0 mM [U-15N] - $WAY 1.0 mM . - Tris-Base 10 mM [U-2H] - NaCl 100 mM . - CaCl2 5 mM . - ZnCl2 0.1 mM . - NaN3 2 mM . - DTT 10 mM [U-2H] - H2O 90 % . - D2O 10 % . - - stop_ - -save_ - - -save_sample_2 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $MMP-13 1.0 mM '[U-13C; U-15N]' - $WAY 1.0 mM . - Tris-Base 10 mM [U-2H] - NaCl 100 mM . - CaCl2 5 mM . - ZnCl2 0.1 mM . - NaN3 2 mM . - DTT 10 mM [U-2H] - H2O 90 % . - D2O 10 % . - - stop_ - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model AMX-2 - _Field_strength 600 - -save_ - - -####################### -# Sample conditions # -####################### - -save_Ex-cond_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 6.5 0.05 n/a - temperature 308 0.2 K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 - DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 - DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449537 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_shift_set_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - $sample_2 - - stop_ - - _Sample_conditions_label $Ex-cond_1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name 'Human Collagenase-3' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 TYR CA C 55.59 0.25 . - 2 1 TYR HA H 4.32 0.2 . - 3 1 TYR CB C 38.10 0.25 . - 4 1 TYR HB3 H 3.32 0.2 . - 5 1 TYR HB2 H 3.09 0.2 . - 6 1 TYR CD1 C 129.71 0.25 . - 7 1 TYR HD1 H 6.84 0.2 . - 8 1 TYR C C 171.92 0.25 . - 9 2 ASN N N 118.73 0.25 . - 10 2 ASN H H 9.80 0.2 . - 11 2 ASN CA C 53.41 0.25 . - 12 2 ASN HA H 5.07 0.2 . - 13 2 ASN CB C 43.31 0.25 . - 14 2 ASN HB3 H 2.50 0.2 . - 15 2 ASN C C 173.53 0.25 . - 16 3 VAL N N 115.26 0.25 . - 17 3 VAL H H 8.40 0.2 . - 18 3 VAL CA C 59.83 0.25 . - 19 3 VAL HA H 4.75 0.2 . - 20 3 VAL CB C 32.54 0.25 . - 21 3 VAL HB H 2.76 0.2 . - 22 3 VAL CG1 C 19.01 0.25 . - 23 3 VAL HG1 H 1.27 0.2 . - 24 3 VAL CG2 C 18.61 0.25 . - 25 3 VAL HG2 H 1.04 0.2 . - 26 3 VAL C C 176.58 0.25 . - 27 4 PHE N N 121.21 0.25 . - 28 4 PHE H H 8.04 0.2 . - 29 4 PHE CA C 58.67 0.25 . - 30 4 PHE HA H 4.32 0.2 . - 31 4 PHE CB C 43.31 0.25 . - 32 4 PHE HB3 H 3.87 0.2 . - 33 4 PHE HD1 H 7.27 0.2 . - 34 5 PRO CA C 64.34 0.25 . - 35 5 PRO HA H 4.41 0.2 . - 36 5 PRO CB C 31.71 0.25 . - 37 5 PRO HB3 H 1.93 0.2 . - 38 5 PRO HB2 H 2.38 0.2 . - 39 5 PRO CG C 28.11 0.25 . - 40 5 PRO HG3 H 2.19 0.2 . - 41 5 PRO CD C 49.31 0.25 . - 42 5 PRO HD3 H 3.70 0.2 . - 43 5 PRO HD2 H 3.48 0.2 . - 44 5 PRO C C 177.42 0.25 . - 45 6 ARG N N 115.87 0.25 . - 46 6 ARG H H 8.48 0.2 . - 47 6 ARG CA C 57.71 0.25 . - 48 6 ARG HA H 4.00 0.2 . - 49 6 ARG CB C 28.08 0.25 . - 50 6 ARG HB3 H 1.63 0.2 . - 51 6 ARG CG C 32.91 0.25 . - 52 6 ARG HG3 H 1.64 0.2 . - 53 6 ARG CD C 43.41 0.25 . - 54 6 ARG HD3 H 3.25 0.2 . - 55 6 ARG C C 176.04 0.25 . - 56 7 THR N N 114.13 0.25 . - 57 7 THR H H 8.41 0.2 . - 58 7 THR CA C 62.63 0.25 . - 59 7 THR HA H 3.87 0.2 . - 60 7 THR CB C 67.47 0.25 . - 61 7 THR HB H 4.32 0.2 . - 62 7 THR CG2 C 22.71 0.25 . - 63 7 THR HG2 H 1.24 0.2 . - 64 7 THR C C 174.04 0.25 . - 65 8 LEU N N 122.47 0.25 . - 66 8 LEU H H 6.89 0.2 . - 67 8 LEU CA C 54.71 0.25 . - 68 8 LEU HA H 4.29 0.2 . - 69 8 LEU CB C 42.23 0.25 . - 70 8 LEU HB3 H 1.62 0.2 . - 71 8 LEU HB2 H 1.36 0.2 . - 72 8 LEU CG C 26.51 0.25 . - 73 8 LEU HG H 1.71 0.2 . - 74 8 LEU CD1 C 25.71 0.25 . - 75 8 LEU HD1 H 0.82 0.2 . - 76 8 LEU CD2 C 22.71 0.25 . - 77 8 LEU HD2 H 0.82 0.2 . - 78 8 LEU C C 176.01 0.25 . - 79 9 LYS N N 116.40 0.25 . - 80 9 LYS H H 7.85 0.2 . - 81 9 LYS CA C 55.03 0.25 . - 82 9 LYS HA H 4.50 0.2 . - 83 9 LYS CB C 34.61 0.25 . - 84 9 LYS HB3 H 1.84 0.2 . - 85 9 LYS CG C 22.91 0.25 . - 86 9 LYS HG3 H 1.47 0.2 . - 87 9 LYS HG2 H 1.19 0.2 . - 88 9 LYS CD C 29.71 0.25 . - 89 9 LYS HD3 H 1.56 0.2 . - 90 9 LYS HD2 H 1.47 0.2 . - 91 9 LYS CE C 42.01 0.25 . - 92 9 LYS HE3 H 2.96 0.2 . - 93 9 LYS C C 175.79 0.25 . - 94 10 TRP N N 122.58 0.25 . - 95 10 TRP H H 8.20 0.2 . - 96 10 TRP CA C 57.93 0.25 . - 97 10 TRP HA H 4.60 0.2 . - 98 10 TRP CB C 30.42 0.25 . - 99 10 TRP HB3 H 3.61 0.2 . - 100 10 TRP HB2 H 3.29 0.2 . - 101 10 TRP HD1 H 7.37 0.2 . - 102 10 TRP NE1 N 128.77 0.25 . - 103 10 TRP HE1 H 10.73 0.2 . - 104 10 TRP CE3 C 121.61 0.25 . - 105 10 TRP HE3 H 7.88 0.2 . - 106 10 TRP CZ3 C 121.71 0.25 . - 107 10 TRP HZ3 H 7.09 0.2 . - 108 10 TRP CH2 C 124.91 0.25 . - 109 10 TRP HH2 H 7.53 0.2 . - 110 10 TRP CZ2 C 112.61 0.25 . - 111 10 TRP HZ2 H 7.40 0.2 . - 112 11 SER CA C 58.45 0.25 . - 113 11 SER HA H 4.65 0.2 . - 114 11 SER CB C 63.53 0.25 . - 115 11 SER HB3 H 4.21 0.2 . - 116 11 SER HB2 H 4.08 0.2 . - 117 11 SER C C 173.04 0.25 . - 118 12 LYS N N 118.83 0.25 . - 119 12 LYS H H 7.52 0.2 . - 120 12 LYS CA C 54.09 0.25 . - 121 12 LYS HA H 4.75 0.2 . - 122 12 LYS CB C 34.54 0.25 . - 123 12 LYS HB3 H 1.93 0.2 . - 124 12 LYS HB2 H 2.89 0.2 . - 125 12 LYS CG C 23.61 0.25 . - 126 12 LYS HG3 H 1.44 0.2 . - 127 12 LYS HG2 H 1.28 0.2 . - 128 12 LYS CD C 29.71 0.25 . - 129 12 LYS HD3 H 1.96 0.2 . - 130 12 LYS HD2 H 1.75 0.2 . - 131 12 LYS CE C 42.41 0.25 . - 132 12 LYS HE3 H 2.99 0.2 . - 133 12 LYS C C 173.71 0.25 . - 134 13 MET N N 113.75 0.25 . - 135 13 MET H H 8.19 0.2 . - 136 13 MET CA C 54.32 0.25 . - 137 13 MET HA H 4.50 0.2 . - 138 13 MET CB C 33.95 0.25 . - 139 13 MET HB3 H 2.11 0.2 . - 140 13 MET HB2 H 1.90 0.2 . - 141 13 MET CG C 33.31 0.25 . - 142 13 MET HG3 H 2.77 0.2 . - 143 13 MET HG2 H 2.54 0.2 . - 144 13 MET CE C 19.01 0.25 . - 145 13 MET HE H 2.20 0.2 . - 146 13 MET C C 174.63 0.25 . - 147 14 ASN N N 115.59 0.25 . - 148 14 ASN H H 7.36 0.2 . - 149 14 ASN CA C 51.81 0.25 . - 150 14 ASN HA H 4.87 0.2 . - 151 14 ASN CB C 37.94 0.25 . - 152 14 ASN HB3 H 2.63 0.2 . - 153 14 ASN HB2 H 2.57 0.2 . - 154 14 ASN C C 173.61 0.25 . - 155 15 LEU N N 124.41 0.25 . - 156 15 LEU H H 8.05 0.2 . - 157 15 LEU CA C 53.22 0.25 . - 158 15 LEU HA H 4.53 0.2 . - 159 15 LEU CB C 44.86 0.25 . - 160 15 LEU HB3 H 0.84 0.2 . - 161 15 LEU HB2 H 1.26 0.2 . - 162 15 LEU CG C 27.71 0.25 . - 163 15 LEU HG H 0.89 0.2 . - 164 15 LEU CD1 C 25.01 0.25 . - 165 15 LEU HD1 H 0.01 0.2 . - 166 15 LEU CD2 C 23.21 0.25 . - 167 15 LEU HD2 H -0.18 0.2 . - 168 15 LEU C C 177.48 0.25 . - 169 16 THR N N 112.25 0.25 . - 170 16 THR H H 9.39 0.2 . - 171 16 THR CA C 58.13 0.25 . - 172 16 THR HA H 5.57 0.2 . - 173 16 THR CB C 72.95 0.25 . - 174 16 THR HB H 4.11 0.2 . - 175 16 THR CG2 C 21.91 0.25 . - 176 16 THR HG2 H 1.14 0.2 . - 177 16 THR C C 174.43 0.25 . - 178 17 TYR N N 117.28 0.25 . - 179 17 TYR H H 8.65 0.2 . - 180 17 TYR CA C 54.82 0.25 . - 181 17 TYR HA H 5.64 0.2 . - 182 17 TYR CB C 42.58 0.25 . - 183 17 TYR HB3 H 2.93 0.2 . - 184 17 TYR HB2 H 2.33 0.2 . - 185 17 TYR HD1 H 6.32 0.2 . - 186 17 TYR C C 172.25 0.25 . - 187 18 ARG N N 119.15 0.25 . - 188 18 ARG H H 8.24 0.2 . - 189 18 ARG CA C 55.10 0.25 . - 190 18 ARG HA H 4.54 0.2 . - 191 18 ARG CB C 34.34 0.25 . - 192 18 ARG HB3 H 1.86 0.2 . - 193 18 ARG CG C 28.41 0.25 . - 194 18 ARG HG3 H 1.73 0.2 . - 195 18 ARG CD C 44.51 0.25 . - 196 18 ARG HD3 H 2.97 0.2 . - 197 18 ARG HD2 H 2.70 0.2 . - 198 18 ARG C C 173.74 0.25 . - 199 19 ILE N N 128.40 0.25 . - 200 19 ILE H H 8.83 0.2 . - 201 19 ILE CA C 61.32 0.25 . - 202 19 ILE HA H 4.17 0.2 . - 203 19 ILE CB C 37.44 0.25 . - 204 19 ILE HB H 1.76 0.2 . - 205 19 ILE CG1 C 36.81 0.25 . - 206 19 ILE HG13 H 1.36 0.2 . - 207 19 ILE CG2 C 17.61 0.25 . - 208 19 ILE HG2 H 0.39 0.2 . - 209 19 ILE HD1 H 1.01 0.2 . - 210 19 ILE C C 175.15 0.25 . - 211 20 VAL N N 129.98 0.25 . - 212 20 VAL H H 9.66 0.2 . - 213 20 VAL CA C 66.50 0.25 . - 214 20 VAL HA H 3.48 0.2 . - 215 20 VAL CB C 32.26 0.25 . - 216 20 VAL HB H 2.25 0.2 . - 217 20 VAL CG1 C 23.51 0.25 . - 218 20 VAL HG1 H 1.11 0.2 . - 219 20 VAL CG2 C 21.01 0.25 . - 220 20 VAL HG2 H 1.05 0.2 . - 221 20 VAL C C 175.72 0.25 . - 222 21 ASN N N 115.33 0.25 . - 223 21 ASN H H 7.78 0.2 . - 224 21 ASN CA C 51.34 0.25 . - 225 21 ASN HA H 4.71 0.2 . - 226 21 ASN CB C 39.19 0.25 . - 227 21 ASN HB3 H 3.24 0.2 . - 228 21 ASN HB2 H 3.16 0.2 . - 229 21 ASN C C 182.20 0.25 . - 230 22 TYR N N 111.51 0.25 . - 231 22 TYR H H 8.16 0.2 . - 232 22 TYR CA C 57.63 0.25 . - 233 22 TYR HA H 4.45 0.2 . - 234 22 TYR CB C 41.23 0.25 . - 235 22 TYR HB3 H 2.85 0.2 . - 236 22 TYR HB2 H 2.52 0.2 . - 237 22 TYR CD1 C 132.51 0.25 . - 238 22 TYR HD1 H 6.92 0.2 . - 239 22 TYR HE1 H 6.84 0.2 . - 240 22 TYR C C 175.60 0.25 . - 241 23 THR N N 110.55 0.25 . - 242 23 THR H H 7.61 0.2 . - 243 23 THR CA C 55.21 0.25 . - 244 23 THR HA H 4.98 0.2 . - 245 23 THR CB C 67.51 0.25 . - 246 23 THR HB H 2.97 0.2 . - 247 23 THR CG2 C 19.71 0.25 . - 248 23 THR HG2 H 0.61 0.2 . - 249 24 PRO CA C 63.20 0.25 . - 250 24 PRO HA H 4.75 0.2 . - 251 24 PRO CB C 31.72 0.25 . - 252 24 PRO HB3 H 2.28 0.2 . - 253 24 PRO HB2 H 2.14 0.2 . - 254 24 PRO CG C 26.81 0.25 . - 255 24 PRO HG3 H 2.04 0.2 . - 256 24 PRO CD C 51.41 0.25 . - 257 24 PRO HD3 H 4.51 0.2 . - 258 24 PRO HD2 H 3.65 0.2 . - 259 24 PRO C C 177.62 0.25 . - 260 25 ASP N N 121.63 0.25 . - 261 25 ASP H H 8.94 0.2 . - 262 25 ASP CA C 55.99 0.25 . - 263 25 ASP HA H 4.17 0.2 . - 264 25 ASP CB C 41.75 0.25 . - 265 25 ASP HB3 H 3.40 0.2 . - 266 25 ASP HB2 H 2.78 0.2 . - 267 25 ASP C C 175.77 0.25 . - 268 26 MET N N 114.09 0.25 . - 269 26 MET H H 7.24 0.2 . - 270 26 MET CA C 53.49 0.25 . - 271 26 MET HA H 4.76 0.2 . - 272 26 MET CB C 40.62 0.25 . - 273 26 MET HB3 H 2.41 0.2 . - 274 26 MET HB2 H 1.46 0.2 . - 275 26 MET CG C 32.11 0.25 . - 276 26 MET HG3 H 2.56 0.2 . - 277 26 MET HG2 H 2.24 0.2 . - 278 26 MET CE C 16.71 0.25 . - 279 26 MET HE H 1.82 0.2 . - 280 26 MET C C 175.00 0.25 . - 281 27 THR N N 110.10 0.25 . - 282 27 THR H H 8.58 0.2 . - 283 27 THR CA C 61.59 0.25 . - 284 27 THR HA H 4.44 0.2 . - 285 27 THR CB C 70.43 0.25 . - 286 27 THR HB H 4.71 0.2 . - 287 27 THR CG2 C 22.01 0.25 . - 288 27 THR HG2 H 1.40 0.2 . - 289 28 HIS CA C 58.77 0.25 . - 290 28 HIS HA H 4.26 0.2 . - 291 28 HIS CB C 28.38 0.25 . - 292 28 HIS HB3 H 3.04 0.2 . - 293 28 HIS HB2 H 2.85 0.2 . - 294 28 HIS CD2 C 118.01 0.25 . - 295 28 HIS HD2 H 7.05 0.2 . - 296 28 HIS C C 178.00 0.25 . - 297 29 SER N N 112.29 0.25 . - 298 29 SER H H 8.59 0.2 . - 299 29 SER CA C 61.31 0.25 . - 300 29 SER HA H 4.38 0.2 . - 301 29 SER CB C 62.56 0.25 . - 302 29 SER HB3 H 3.97 0.2 . - 303 29 SER C C 177.52 0.25 . - 304 30 GLU N N 121.60 0.25 . - 305 30 GLU H H 7.72 0.2 . - 306 30 GLU CA C 59.54 0.25 . - 307 30 GLU HA H 4.02 0.2 . - 308 30 GLU CB C 30.35 0.25 . - 309 30 GLU HB3 H 2.07 0.2 . - 310 30 GLU HB2 H 2.34 0.2 . - 311 30 GLU CG C 37.71 0.25 . - 312 30 GLU HG3 H 2.50 0.2 . - 313 30 GLU HG2 H 2.28 0.2 . - 314 30 GLU C C 180.09 0.25 . - 315 31 VAL N N 122.31 0.25 . - 316 31 VAL H H 8.09 0.2 . - 317 31 VAL CA C 66.89 0.25 . - 318 31 VAL HA H 3.23 0.2 . - 319 31 VAL CB C 32.03 0.25 . - 320 31 VAL HB H 2.50 0.2 . - 321 31 VAL CG1 C 25.01 0.25 . - 322 31 VAL HG1 H 1.06 0.2 . - 323 31 VAL CG2 C 23.31 0.25 . - 324 31 VAL HG2 H 0.90 0.2 . - 325 31 VAL C C 176.93 0.25 . - 326 32 GLU N N 117.30 0.25 . - 327 32 GLU H H 8.51 0.2 . - 328 32 GLU CA C 59.91 0.25 . - 329 32 GLU HA H 4.01 0.2 . - 330 32 GLU CB C 29.15 0.25 . - 331 32 GLU HB3 H 2.44 0.2 . - 332 32 GLU HB2 H 2.17 0.2 . - 333 32 GLU CG C 37.31 0.25 . - 334 32 GLU HG3 H 2.89 0.2 . - 335 32 GLU HG2 H 2.52 0.2 . - 336 32 GLU C C 180.23 0.25 . - 337 33 LYS N N 119.59 0.25 . - 338 33 LYS H H 8.44 0.2 . - 339 33 LYS CA C 59.35 0.25 . - 340 33 LYS HA H 4.09 0.2 . - 341 33 LYS CB C 32.86 0.25 . - 342 33 LYS HB3 H 1.96 0.2 . - 343 33 LYS CG C 25.31 0.25 . - 344 33 LYS HG3 H 1.64 0.2 . - 345 33 LYS CD C 29.41 0.25 . - 346 33 LYS HD3 H 1.88 0.2 . - 347 33 LYS HD2 H 1.77 0.2 . - 348 33 LYS CE C 42.11 0.25 . - 349 33 LYS HE3 H 3.17 0.2 . - 350 33 LYS C C 178.51 0.25 . - 351 34 ALA N N 122.36 0.25 . - 352 34 ALA H H 7.84 0.2 . - 353 34 ALA CA C 55.63 0.25 . - 354 34 ALA HA H 4.20 0.2 . - 355 34 ALA CB C 17.66 0.25 . - 356 34 ALA HB H 1.25 0.2 . - 357 34 ALA C C 180.26 0.25 . - 358 35 PHE N N 113.60 0.25 . - 359 35 PHE H H 7.93 0.2 . - 360 35 PHE CA C 58.78 0.25 . - 361 35 PHE HA H 4.68 0.2 . - 362 35 PHE CB C 37.19 0.25 . - 363 35 PHE HB3 H 3.12 0.2 . - 364 35 PHE CD1 C 129.61 0.25 . - 365 35 PHE HD1 H 7.02 0.2 . - 366 35 PHE CE1 C 131.21 0.25 . - 367 35 PHE HE1 H 6.67 0.2 . - 368 35 PHE CZ C 129.81 0.25 . - 369 35 PHE HZ H 6.16 0.2 . - 370 35 PHE C C 177.48 0.25 . - 371 36 LYS N N 119.81 0.25 . - 372 36 LYS H H 8.49 0.2 . - 373 36 LYS CA C 60.82 0.25 . - 374 36 LYS HA H 4.18 0.2 . - 375 36 LYS CB C 33.03 0.25 . - 376 36 LYS HB3 H 2.17 0.2 . - 377 36 LYS CG C 25.21 0.25 . - 378 36 LYS HG3 H 1.80 0.2 . - 379 36 LYS HG2 H 1.64 0.2 . - 380 36 LYS CD C 32.81 0.25 . - 381 36 LYS HD3 H 1.92 0.2 . - 382 36 LYS CE C 42.11 0.25 . - 383 36 LYS HE3 H 3.19 0.2 . - 384 36 LYS C C 180.23 0.25 . - 385 37 LYS N N 119.59 0.25 . - 386 37 LYS H H 8.44 0.2 . - 387 37 LYS CA C 59.79 0.25 . - 388 37 LYS HA H 4.08 0.2 . - 389 37 LYS CB C 32.80 0.25 . - 390 37 LYS HB3 H 1.91 0.2 . - 391 37 LYS HB2 H 1.80 0.2 . - 392 37 LYS CG C 25.41 0.25 . - 393 37 LYS HG3 H 1.63 0.2 . - 394 37 LYS HG2 H 1.30 0.2 . - 395 37 LYS CD C 29.31 0.25 . - 396 37 LYS HD3 H 1.47 0.2 . - 397 37 LYS HD2 H 1.15 0.2 . - 398 37 LYS CE C 41.51 0.25 . - 399 37 LYS HE3 H 2.43 0.2 . - 400 37 LYS C C 178.89 0.25 . - 401 38 ALA N N 123.15 0.25 . - 402 38 ALA H H 8.38 0.2 . - 403 38 ALA CA C 55.73 0.25 . - 404 38 ALA HA H 4.25 0.2 . - 405 38 ALA CB C 19.35 0.25 . - 406 38 ALA HB H 1.51 0.2 . - 407 38 ALA C C 178.50 0.25 . - 408 39 PHE N N 114.11 0.25 . - 409 39 PHE H H 8.12 0.2 . - 410 39 PHE CA C 63.06 0.25 . - 411 39 PHE HA H 4.22 0.2 . - 412 39 PHE CB C 38.84 0.25 . - 413 39 PHE HB3 H 2.55 0.2 . - 414 39 PHE HB2 H 2.67 0.2 . - 415 39 PHE CD1 C 129.71 0.25 . - 416 39 PHE HD1 H 5.67 0.2 . - 417 39 PHE CE1 C 128.71 0.25 . - 418 39 PHE HE1 H 5.32 0.2 . - 419 39 PHE CZ C 126.61 0.25 . - 420 39 PHE HZ H 5.48 0.2 . - 421 39 PHE C C 178.62 0.25 . - 422 40 LYS N N 120.63 0.25 . - 423 40 LYS H H 7.85 0.2 . - 424 40 LYS CA C 58.35 0.25 . - 425 40 LYS HA H 4.62 0.2 . - 426 40 LYS CB C 32.83 0.25 . - 427 40 LYS HB3 H 2.18 0.2 . - 428 40 LYS HB2 H 2.01 0.2 . - 429 40 LYS CG C 25.41 0.25 . - 430 40 LYS HG3 H 1.73 0.2 . - 431 40 LYS HG2 H 1.50 0.2 . - 432 40 LYS CD C 29.81 0.25 . - 433 40 LYS HD3 H 1.88 0.2 . - 434 40 LYS HD2 H 1.76 0.2 . - 435 40 LYS CE C 42.41 0.25 . - 436 40 LYS HE3 H 3.22 0.2 . - 437 40 LYS C C 177.70 0.25 . - 438 41 VAL N N 112.71 0.25 . - 439 41 VAL H H 7.35 0.2 . - 440 41 VAL CA C 65.08 0.25 . - 441 41 VAL HA H 3.96 0.2 . - 442 41 VAL CB C 31.24 0.25 . - 443 41 VAL HB H 2.08 0.2 . - 444 41 VAL CG1 C 22.71 0.25 . - 445 41 VAL HG1 H 0.73 0.2 . - 446 41 VAL CG2 C 21.41 0.25 . - 447 41 VAL HG2 H 0.83 0.2 . - 448 41 VAL C C 177.05 0.25 . - 449 42 TRP N N 116.02 0.25 . - 450 42 TRP H H 6.86 0.2 . - 451 42 TRP CA C 57.75 0.25 . - 452 42 TRP HA H 4.92 0.2 . - 453 42 TRP CB C 30.92 0.25 . - 454 42 TRP HB3 H 3.35 0.2 . - 455 42 TRP NE1 N 127.81 0.25 . - 456 42 TRP HE1 H 10.18 0.2 . - 457 42 TRP CD1 C 127.81 0.25 . - 458 42 TRP HD1 H 7.48 0.2 . - 459 42 TRP CE3 C 119.31 0.25 . - 460 42 TRP HE3 H 7.52 0.2 . - 461 42 TRP CZ3 C 121.91 0.25 . - 462 42 TRP HZ3 H 6.99 0.2 . - 463 42 TRP CZ2 C 115.71 0.25 . - 464 42 TRP HZ2 H 7.50 0.2 . - 465 42 TRP CH2 C 123.81 0.25 . - 466 42 TRP HH2 H 7.01 0.2 . - 467 42 TRP C C 180.83 0.25 . - 468 43 SER N N 117.24 0.25 . - 469 43 SER H H 9.17 0.2 . - 470 43 SER CA C 61.52 0.25 . - 471 43 SER HA H 4.39 0.2 . - 472 43 SER CB C 63.34 0.25 . - 473 43 SER HB3 H 4.51 0.2 . - 474 43 SER HB2 H 4.05 0.2 . - 475 43 SER C C 176.91 0.25 . - 476 44 ASP N N 120.38 0.25 . - 477 44 ASP H H 8.68 0.2 . - 478 44 ASP CA C 56.83 0.25 . - 479 44 ASP HA H 4.76 0.2 . - 480 44 ASP CB C 41.14 0.25 . - 481 44 ASP HB3 H 3.01 0.2 . - 482 44 ASP HB2 H 2.81 0.2 . - 483 44 ASP C C 178.22 0.25 . - 484 45 VAL N N 107.54 0.25 . - 485 45 VAL H H 7.15 0.2 . - 486 45 VAL CA C 60.40 0.25 . - 487 45 VAL HA H 5.01 0.2 . - 488 45 VAL CB C 32.58 0.25 . - 489 45 VAL HB H 2.76 0.2 . - 490 45 VAL CG1 C 21.51 0.25 . - 491 45 VAL HG1 H 1.05 0.2 . - 492 45 VAL CG2 C 19.01 0.25 . - 493 45 VAL HG2 H 1.27 0.2 . - 494 45 VAL C C 174.01 0.25 . - 495 46 THR N N 109.01 0.25 . - 496 46 THR H H 7.40 0.2 . - 497 46 THR CA C 60.47 0.25 . - 498 46 THR HA H 5.67 0.2 . - 499 46 THR CB C 72.41 0.25 . - 500 46 THR HB H 4.28 0.2 . - 501 46 THR CG2 C 24.81 0.25 . - 502 46 THR HG2 H 1.67 0.2 . - 503 46 THR C C 174.05 0.25 . - 504 47 PRO CA C 62.32 0.25 . - 505 47 PRO HA H 4.93 0.2 . - 506 47 PRO CB C 31.05 0.25 . - 507 47 PRO HB3 H 2.43 0.2 . - 508 47 PRO HB2 H 2.07 0.2 . - 509 47 PRO CG C 27.71 0.25 . - 510 47 PRO HG3 H 2.12 0.2 . - 511 47 PRO HG2 H 1.99 0.2 . - 512 47 PRO CD C 52.11 0.25 . - 513 47 PRO HD3 H 4.01 0.2 . - 514 47 PRO HD2 H 3.28 0.2 . - 515 47 PRO C C 176.88 0.25 . - 516 48 LEU N N 117.04 0.25 . - 517 48 LEU H H 7.24 0.2 . - 518 48 LEU CA C 55.28 0.25 . - 519 48 LEU HA H 4.32 0.2 . - 520 48 LEU CB C 43.74 0.25 . - 521 48 LEU HB3 H 1.38 0.2 . - 522 48 LEU HB2 H 0.59 0.2 . - 523 48 LEU CG C 27.41 0.25 . - 524 48 LEU HG H 1.19 0.2 . - 525 48 LEU CD1 C 26.81 0.25 . - 526 48 LEU HD1 H 0.57 0.2 . - 527 48 LEU CD2 C 22.61 0.25 . - 528 48 LEU HD2 H 0.42 0.2 . - 529 48 LEU C C 176.78 0.25 . - 530 49 ASN N N 117.63 0.25 . - 531 49 ASN H H 8.18 0.2 . - 532 49 ASN CA C 52.18 0.25 . - 533 49 ASN HA H 4.74 0.2 . - 534 49 ASN CB C 42.82 0.25 . - 535 49 ASN HB3 H 2.56 0.2 . - 536 49 ASN C C 172.32 0.25 . - 537 50 PHE N N 118.71 0.25 . - 538 50 PHE H H 8.37 0.2 . - 539 50 PHE CA C 56.63 0.25 . - 540 50 PHE HA H 5.20 0.2 . - 541 50 PHE CB C 41.60 0.25 . - 542 50 PHE HB3 H 2.49 0.2 . - 543 50 PHE HB2 H 2.06 0.2 . - 544 50 PHE CD1 C 132.61 0.25 . - 545 50 PHE HD1 H 6.72 0.2 . - 546 50 PHE CE1 C 130.31 0.25 . - 547 50 PHE HE1 H 6.98 0.2 . - 548 50 PHE CZ C 128.91 0.25 . - 549 50 PHE HZ H 7.17 0.2 . - 550 50 PHE C C 175.82 0.25 . - 551 51 THR N N 119.93 0.25 . - 552 51 THR H H 8.52 0.2 . - 553 51 THR CA C 61.56 0.25 . - 554 51 THR HA H 4.44 0.2 . - 555 51 THR CB C 71.48 0.25 . - 556 51 THR HB H 3.71 0.2 . - 557 51 THR CG2 C 21.01 0.25 . - 558 51 THR HG2 H 1.12 0.2 . - 559 51 THR C C 171.99 0.25 . - 560 52 ARG N N 128.29 0.25 . - 561 52 ARG H H 8.52 0.2 . - 562 52 ARG CA C 55.30 0.25 . - 563 52 ARG HA H 3.34 0.2 . - 564 52 ARG CB C 30.95 0.25 . - 565 52 ARG HB3 H 1.11 0.2 . - 566 52 ARG HB2 H 1.58 0.2 . - 567 52 ARG CG C 27.71 0.25 . - 568 52 ARG HG3 H 0.92 0.2 . - 569 52 ARG HG2 H 0.87 0.2 . - 570 52 ARG CD C 44.21 0.25 . - 571 52 ARG HD3 H 3.16 0.2 . - 572 52 ARG HD2 H 3.07 0.2 . - 573 52 ARG C C 175.48 0.25 . - 574 53 LEU N N 126.83 0.25 . - 575 53 LEU H H 8.98 0.2 . - 576 53 LEU CA C 52.99 0.25 . - 577 53 LEU HA H 4.68 0.2 . - 578 53 LEU CB C 44.23 0.25 . - 579 53 LEU HB3 H 1.75 0.2 . - 580 53 LEU HB2 H 1.35 0.2 . - 581 53 LEU CG C 27.11 0.25 . - 582 53 LEU HG H 1.58 0.2 . - 583 53 LEU CD1 C 24.91 0.25 . - 584 53 LEU HD1 H 0.87 0.2 . - 585 54 HIS CA C 57.39 0.25 . - 586 54 HIS HA H 4.46 0.2 . - 587 54 HIS CB C 31.55 0.25 . - 588 54 HIS HB3 H 3.28 0.2 . - 589 54 HIS HB2 H 3.00 0.2 . - 590 54 HIS CD2 C 119.31 0.25 . - 591 54 HIS HD2 H 7.05 0.2 . - 592 54 HIS C C 174.22 0.25 . - 593 55 ASP N N 116.78 0.25 . - 594 55 ASP H H 7.68 0.2 . - 595 55 ASP CA C 52.53 0.25 . - 596 55 ASP HA H 4.62 0.2 . - 597 55 ASP CB C 43.90 0.25 . - 598 55 ASP HB3 H 2.62 0.2 . - 599 55 ASP C C 174.88 0.25 . - 600 56 GLY N N 106.63 0.25 . - 601 56 GLY H H 8.32 0.2 . - 602 56 GLY CA C 44.49 0.25 . - 603 56 GLY HA3 H 4.12 0.2 . - 604 56 GLY HA2 H 3.80 0.2 . - 605 56 GLY C C 173.05 0.25 . - 606 57 ILE N N 118.70 0.25 . - 607 57 ILE H H 8.22 0.2 . - 608 57 ILE CA C 60.47 0.25 . - 609 57 ILE HA H 4.16 0.2 . - 610 57 ILE CB C 37.39 0.25 . - 611 57 ILE HB H 1.81 0.2 . - 612 57 ILE CG1 C 27.31 0.25 . - 613 57 ILE HG13 H 1.52 0.2 . - 614 57 ILE HG12 H 1.24 0.2 . - 615 57 ILE CG2 C 17.81 0.25 . - 616 57 ILE HG2 H 0.91 0.2 . - 617 57 ILE CD1 C 11.61 0.25 . - 618 57 ILE HD1 H 0.87 0.2 . - 619 57 ILE C C 175.21 0.25 . - 620 58 ALA N N 131.26 0.25 . - 621 58 ALA H H 7.94 0.2 . - 622 58 ALA CA C 49.08 0.25 . - 623 58 ALA HA H 4.54 0.2 . - 624 58 ALA CB C 22.68 0.25 . - 625 58 ALA HB H 0.95 0.2 . - 626 58 ALA C C 177.18 0.25 . - 627 59 ASP N N 120.93 0.25 . - 628 59 ASP H H 8.32 0.2 . - 629 59 ASP CA C 58.61 0.25 . - 630 59 ASP HA H 4.41 0.2 . - 631 59 ASP CB C 41.19 0.25 . - 632 59 ASP HB3 H 2.30 0.2 . - 633 59 ASP HB2 H 2.82 0.2 . - 634 59 ASP C C 177.63 0.25 . - 635 60 ILE N N 123.67 0.25 . - 636 60 ILE H H 8.85 0.2 . - 637 60 ILE CA C 61.24 0.25 . - 638 60 ILE HA H 4.17 0.2 . - 639 60 ILE CB C 39.11 0.25 . - 640 60 ILE HB H 1.84 0.2 . - 641 60 ILE HG13 H 1.43 0.2 . - 642 60 ILE HG12 H 1.33 0.2 . - 643 60 ILE CG2 C 15.21 0.25 . - 644 60 ILE HG2 H 1.06 0.2 . - 645 60 ILE CD1 C 13.81 0.25 . - 646 60 ILE HD1 H 0.82 0.2 . - 647 60 ILE C C 174.38 0.25 . - 648 61 MET N N 126.74 0.25 . - 649 61 MET H H 7.48 0.2 . - 650 61 MET CA C 53.85 0.25 . - 651 61 MET HA H 4.95 0.2 . - 652 61 MET CB C 32.86 0.25 . - 653 61 MET HB3 H 2.22 0.2 . - 654 61 MET HB2 H 1.86 0.2 . - 655 61 MET HG3 H 2.74 0.2 . - 656 61 MET CE C 18.91 0.25 . - 657 61 MET HE H 2.29 0.2 . - 658 61 MET C C 176.95 0.25 . - 659 62 ILE N N 127.86 0.25 . - 660 62 ILE H H 9.09 0.2 . - 661 62 ILE CA C 60.83 0.25 . - 662 62 ILE HA H 5.42 0.2 . - 663 62 ILE CB C 40.70 0.25 . - 664 62 ILE HB H 1.76 0.2 . - 665 62 ILE CG2 C 19.01 0.25 . - 666 62 ILE HG2 H 0.52 0.2 . - 667 62 ILE CG1 C 28.31 0.25 . - 668 62 ILE HG13 H 0.79 0.2 . - 669 62 ILE CD1 C 16.11 0.25 . - 670 62 ILE HD1 H 0.49 0.2 . - 671 62 ILE C C 174.61 0.25 . - 672 63 SER N N 117.54 0.25 . - 673 63 SER H H 8.82 0.2 . - 674 63 SER CA C 56.84 0.25 . - 675 63 SER HA H 5.17 0.2 . - 676 63 SER CB C 66.60 0.25 . - 677 63 SER HB3 H 3.84 0.2 . - 678 63 SER C C 172.57 0.25 . - 679 64 PHE N N 120.50 0.25 . - 680 64 PHE H H 9.93 0.2 . - 681 64 PHE CA C 56.34 0.25 . - 682 64 PHE HA H 5.54 0.2 . - 683 64 PHE CB C 41.87 0.25 . - 684 64 PHE HB3 H 2.94 0.2 . - 685 64 PHE HB2 H 2.78 0.2 . - 686 64 PHE HD1 H 7.07 0.2 . - 687 64 PHE C C 177.40 0.25 . - 688 65 GLY N N 109.32 0.25 . - 689 65 GLY H H 9.03 0.2 . - 690 65 GLY CA C 44.52 0.25 . - 691 65 GLY HA3 H 4.84 0.2 . - 692 65 GLY HA2 H 3.60 0.2 . - 693 65 GLY C C 182.67 0.25 . - 694 66 ILE N N 116.26 0.25 . - 695 66 ILE H H 8.43 0.2 . - 696 66 ILE CA C 59.71 0.25 . - 697 66 ILE HA H 4.81 0.2 . - 698 66 ILE CB C 42.21 0.25 . - 699 66 ILE HB H 1.90 0.2 . - 700 66 ILE CG1 C 26.71 0.25 . - 701 66 ILE HG13 H 1.52 0.2 . - 702 66 ILE HG12 H 1.12 0.2 . - 703 66 ILE CG2 C 18.71 0.25 . - 704 66 ILE HG2 H 1.00 0.2 . - 705 66 ILE CD1 C 13.51 0.25 . - 706 66 ILE HD1 H 0.94 0.2 . - 707 66 ILE C C 174.63 0.25 . - 708 67 LYS N N 121.33 0.25 . - 709 67 LYS H H 9.85 0.2 . - 710 67 LYS CA C 57.37 0.25 . - 711 67 LYS HA H 3.85 0.2 . - 712 67 LYS CB C 30.30 0.25 . - 713 67 LYS HB3 H 2.12 0.2 . - 714 67 LYS HB2 H 2.01 0.2 . - 715 67 LYS CG C 25.41 0.25 . - 716 67 LYS HG3 H 1.71 0.2 . - 717 67 LYS HG2 H 1.40 0.2 . - 718 67 LYS CD C 28.41 0.25 . - 719 67 LYS HD3 H 1.83 0.2 . - 720 67 LYS HD2 H 1.72 0.2 . - 721 67 LYS CE C 41.91 0.25 . - 722 67 LYS HE3 H 2.94 0.2 . - 723 67 LYS C C 177.87 0.25 . - 724 68 GLU N N 127.54 0.25 . - 725 68 GLU H H 8.18 0.2 . - 726 68 GLU CA C 57.76 0.25 . - 727 68 GLU HA H 4.31 0.2 . - 728 68 GLU CB C 28.51 0.25 . - 729 68 GLU HB3 H 2.20 0.2 . - 730 68 GLU HG3 H 2.45 0.2 . - 731 68 GLU C C 174.97 0.25 . - 732 74 PRO CA C 63.05 0.25 . - 733 74 PRO HA H 4.37 0.2 . - 734 74 PRO CB C 31.57 0.25 . - 735 74 PRO HB3 H 2.04 0.2 . - 736 74 PRO HB2 H 1.94 0.2 . - 737 74 PRO CD C 53.95 0.25 . - 738 74 PRO HD3 H 2.54 0.2 . - 739 74 PRO HD2 H 2.41 0.2 . - 740 74 PRO C C 178.57 0.25 . - 741 75 PHE N N 118.06 0.25 . - 742 75 PHE H H 7.97 0.2 . - 743 75 PHE CA C 56.88 0.25 . - 744 75 PHE HA H 4.79 0.2 . - 745 75 PHE CB C 38.15 0.25 . - 746 75 PHE HB3 H 3.91 0.2 . - 747 75 PHE HB2 H 3.09 0.2 . - 748 75 PHE HD1 H 7.27 0.2 . - 749 75 PHE C C 176.09 0.25 . - 750 76 ASP N N 115.89 0.25 . - 751 76 ASP H H 8.35 0.2 . - 752 76 ASP CA C 53.41 0.25 . - 753 76 ASP HA H 4.74 0.2 . - 754 76 ASP CB C 41.94 0.25 . - 755 76 ASP HB3 H 3.15 0.2 . - 756 76 ASP HB2 H 2.67 0.2 . - 757 76 ASP C C 177.58 0.25 . - 758 77 GLY N N 109.82 0.25 . - 759 77 GLY H H 8.68 0.2 . - 760 77 GLY CA C 43.97 0.25 . - 761 77 GLY HA3 H 4.47 0.2 . - 762 78 PRO CA C 63.91 0.25 . - 763 78 PRO HA H 4.05 0.2 . - 764 78 PRO CB C 31.71 0.25 . - 765 78 PRO HB3 H 2.29 0.2 . - 766 78 PRO HB2 H 1.85 0.2 . - 767 78 PRO CG C 27.71 0.25 . - 768 78 PRO HG3 H 2.14 0.2 . - 769 78 PRO HG2 H 2.04 0.2 . - 770 79 SER N N 124.53 0.25 . - 771 79 SER H H 13.02 0.2 . - 772 79 SER CA C 58.44 0.25 . - 773 79 SER HA H 3.56 0.2 . - 774 79 SER CB C 63.09 0.25 . - 775 79 SER HB3 H 4.02 0.2 . - 776 79 SER HB2 H 4.24 0.2 . - 777 79 SER C C 174.60 0.25 . - 778 80 GLY N N 111.27 0.25 . - 779 80 GLY H H 8.36 0.2 . - 780 80 GLY CA C 46.35 0.25 . - 781 80 GLY HA3 H 4.02 0.2 . - 782 80 GLY HA2 H 3.41 0.2 . - 783 80 GLY C C 173.81 0.25 . - 784 81 LEU N N 129.92 0.25 . - 785 81 LEU H H 10.06 0.2 . - 786 81 LEU CA C 56.44 0.25 . - 787 81 LEU HA H 3.71 0.2 . - 788 81 LEU CB C 41.27 0.25 . - 789 81 LEU HB3 H 1.77 0.2 . - 790 81 LEU HB2 H 1.51 0.2 . - 791 81 LEU CG C 27.31 0.25 . - 792 81 LEU HG H 1.38 0.2 . - 793 81 LEU CD1 C 27.31 0.25 . - 794 81 LEU HD1 H 0.78 0.2 . - 795 81 LEU CD2 C 24.71 0.25 . - 796 81 LEU HD2 H 0.43 0.2 . - 797 81 LEU C C 177.52 0.25 . - 798 82 LEU N N 127.36 0.25 . - 799 82 LEU H H 7.98 0.2 . - 800 82 LEU CA C 55.86 0.25 . - 801 82 LEU HA H 4.30 0.2 . - 802 82 LEU CB C 43.67 0.25 . - 803 82 LEU HB3 H 1.14 0.2 . - 804 82 LEU HB2 H 1.07 0.2 . - 805 82 LEU CG C 25.51 0.25 . - 806 82 LEU HG H 1.53 0.2 . - 807 82 LEU CD1 C 25.01 0.25 . - 808 82 LEU HD1 H -0.32 0.2 . - 809 82 LEU CD2 C 19.41 0.25 . - 810 82 LEU HD2 H -0.54 0.2 . - 811 82 LEU C C 175.73 0.25 . - 812 83 ALA N N 114.04 0.25 . - 813 83 ALA H H 6.78 0.2 . - 814 83 ALA CA C 51.23 0.25 . - 815 83 ALA HA H 4.54 0.2 . - 816 83 ALA CB C 22.00 0.25 . - 817 83 ALA HB H 0.87 0.2 . - 818 83 ALA C C 175.17 0.25 . - 819 84 HIS N N 116.43 0.25 . - 820 84 HIS H H 8.98 0.2 . - 821 84 HIS CA C 54.08 0.25 . - 822 84 HIS HA H 5.14 0.2 . - 823 84 HIS CB C 31.30 0.25 . - 824 84 HIS HB3 H 3.10 0.2 . - 825 84 HIS HB2 H 2.94 0.2 . - 826 84 HIS C C 171.58 0.25 . - 827 85 ALA N N 120.93 0.25 . - 828 85 ALA H H 8.32 0.2 . - 829 85 ALA CA C 50.26 0.25 . - 830 85 ALA HA H 5.08 0.2 . - 831 85 ALA CB C 23.34 0.25 . - 832 85 ALA HB H 1.45 0.2 . - 833 85 ALA C C 176.77 0.25 . - 834 86 PHE N N 120.65 0.25 . - 835 86 PHE H H 8.10 0.2 . - 836 86 PHE CA C 54.85 0.25 . - 837 86 PHE HA H 4.64 0.2 . - 838 86 PHE CB C 41.11 0.25 . - 839 86 PHE HB3 H 2.76 0.2 . - 840 86 PHE HB2 H 2.67 0.2 . - 841 86 PHE HD1 H 7.17 0.2 . - 842 88 PRO CA C 64.19 0.25 . - 843 88 PRO HA H 3.11 0.2 . - 844 88 PRO CB C 31.68 0.25 . - 845 88 PRO HB3 H 0.02 0.2 . - 846 88 PRO HB2 H 0.92 0.2 . - 847 88 PRO C C 174.70 0.25 . - 848 89 GLY N N 106.68 0.25 . - 849 89 GLY H H 5.57 0.2 . - 850 89 GLY CA C 44.18 0.25 . - 851 92 TYR CA C 59.14 0.25 . - 852 92 TYR HA H 4.51 0.2 . - 853 92 TYR CB C 35.98 0.25 . - 854 92 TYR HB3 H 2.42 0.2 . - 855 92 TYR HB2 H 2.06 0.2 . - 856 92 TYR CD1 C 138.71 0.25 . - 857 92 TYR HD1 H 6.90 0.2 . - 858 92 TYR HE1 H 7.18 0.2 . - 859 92 TYR C C 175.25 0.25 . - 860 93 GLY N N 105.17 0.25 . - 861 93 GLY H H 7.82 0.2 . - 862 93 GLY CA C 47.25 0.25 . - 863 93 GLY HA3 H 3.28 0.2 . - 864 93 GLY HA2 H 3.86 0.2 . - 865 93 GLY C C 175.26 0.25 . - 866 94 GLY N N 119.65 0.25 . - 867 94 GLY H H 8.02 0.2 . - 868 94 GLY CA C 46.82 0.25 . - 869 94 GLY HA3 H 4.72 0.2 . - 870 94 GLY HA2 H 4.29 0.2 . - 871 94 GLY C C 171.92 0.25 . - 872 95 ASP N N 122.52 0.25 . - 873 95 ASP H H 8.60 0.2 . - 874 95 ASP CA C 55.99 0.25 . - 875 95 ASP HA H 4.61 0.2 . - 876 95 ASP CB C 40.19 0.25 . - 877 95 ASP HB3 H 3.24 0.2 . - 878 95 ASP HB2 H 3.10 0.2 . - 879 95 ASP C C 173.49 0.25 . - 880 96 ALA N N 118.19 0.25 . - 881 96 ALA H H 7.90 0.2 . - 882 96 ALA CA C 51.00 0.25 . - 883 96 ALA HA H 4.97 0.2 . - 884 96 ALA CB C 22.73 0.25 . - 885 96 ALA HB H 1.24 0.2 . - 886 96 ALA C C 174.93 0.25 . - 887 97 HIS N N 120.75 0.25 . - 888 97 HIS H H 9.05 0.2 . - 889 97 HIS CA C 50.81 0.25 . - 890 97 HIS HA H 5.93 0.2 . - 891 97 HIS CB C 34.72 0.25 . - 892 97 HIS HB3 H 2.98 0.2 . - 893 97 HIS HB2 H 2.83 0.2 . - 894 97 HIS CD2 C 117.41 0.25 . - 895 97 HIS HD2 H 7.37 0.2 . - 896 97 HIS C C 173.85 0.25 . - 897 98 PHE N N 121.75 0.25 . - 898 98 PHE H H 8.82 0.2 . - 899 98 PHE CA C 56.93 0.25 . - 900 98 PHE HA H 4.22 0.2 . - 901 98 PHE CB C 42.04 0.25 . - 902 98 PHE HB3 H 2.14 0.2 . - 903 98 PHE HB2 H 1.99 0.2 . - 904 98 PHE CD1 C 131.91 0.25 . - 905 98 PHE HD1 H 6.36 0.2 . - 906 98 PHE CE1 C 129.71 0.25 . - 907 98 PHE HE1 H 6.60 0.2 . - 908 98 PHE CZ C 127.01 0.25 . - 909 98 PHE HZ H 6.46 0.2 . - 910 98 PHE C C 174.14 0.25 . - 911 99 ASP N N 122.74 0.25 . - 912 99 ASP H H 8.03 0.2 . - 913 99 ASP CA C 53.89 0.25 . - 914 99 ASP HA H 3.88 0.2 . - 915 99 ASP CB C 40.97 0.25 . - 916 99 ASP HB3 H 0.98 0.2 . - 917 99 ASP HB2 H 3.08 0.2 . - 918 99 ASP C C 179.40 0.25 . - 919 100 ASP N N 128.76 0.25 . - 920 100 ASP H H 10.20 0.2 . - 921 100 ASP CA C 53.39 0.25 . - 922 100 ASP HA H 5.58 0.2 . - 923 100 ASP CB C 40.90 0.25 . - 924 100 ASP HB3 H 2.95 0.2 . - 925 100 ASP HB2 H 2.63 0.2 . - 926 100 ASP C C 179.70 0.25 . - 927 101 ASP N N 123.62 0.25 . - 928 101 ASP H H 9.35 0.2 . - 929 101 ASP CA C 56.58 0.25 . - 930 101 ASP HA H 4.98 0.2 . - 931 101 ASP CB C 39.07 0.25 . - 932 101 ASP HB3 H 2.75 0.2 . - 933 101 ASP HB2 H 2.14 0.2 . - 934 101 ASP C C 177.98 0.25 . - 935 102 GLU N N 114.67 0.25 . - 936 102 GLU H H 7.34 0.2 . - 937 102 GLU CA C 53.12 0.25 . - 938 102 GLU HA H 4.78 0.2 . - 939 102 GLU CB C 27.04 0.25 . - 940 102 GLU HB3 H 1.17 0.2 . - 941 102 GLU HB2 H 0.52 0.2 . - 942 102 GLU CG C 34.31 0.25 . - 943 102 GLU HG3 H 1.53 0.2 . - 944 102 GLU HG2 H 2.61 0.2 . - 945 102 GLU C C 177.69 0.25 . - 946 103 THR N N 121.91 0.25 . - 947 103 THR H H 8.14 0.2 . - 948 103 THR CA C 61.65 0.25 . - 949 103 THR HA H 4.33 0.2 . - 950 103 THR CB C 68.77 0.25 . - 951 103 THR HB H 3.94 0.2 . - 952 103 THR CG2 C 21.11 0.25 . - 953 103 THR HG2 H 1.08 0.2 . - 954 103 THR C C 172.35 0.25 . - 955 104 TRP N N 131.89 0.25 . - 956 104 TRP H H 9.59 0.2 . - 957 104 TRP CA C 56.11 0.25 . - 958 104 TRP HA H 5.26 0.2 . - 959 104 TRP CB C 31.14 0.25 . - 960 104 TRP HB3 H 3.38 0.2 . - 961 104 TRP HB2 H 3.00 0.2 . - 962 104 TRP CD1 C 128.11 0.25 . - 963 104 TRP HD1 H 7.49 0.2 . - 964 104 TRP NE1 N 125.95 0.25 . - 965 104 TRP HE1 H 9.56 0.2 . - 966 104 TRP CE3 C 122.21 0.25 . - 967 104 TRP HE3 H 7.51 0.2 . - 968 104 TRP CZ3 C 120.81 0.25 . - 969 104 TRP HZ3 H 6.75 0.2 . - 970 104 TRP CZ2 C 115.21 0.25 . - 971 104 TRP HZ2 H 7.86 0.2 . - 972 104 TRP CH2 C 123.11 0.25 . - 973 104 TRP HH2 H 6.84 0.2 . - 974 104 TRP C C 176.55 0.25 . - 975 105 THR N N 112.99 0.25 . - 976 105 THR H H 8.78 0.2 . - 977 105 THR CA C 59.99 0.25 . - 978 105 THR HA H 4.96 0.2 . - 979 105 THR CB C 71.42 0.25 . - 980 105 THR HB H 4.22 0.2 . - 981 105 THR CG2 C 19.31 0.25 . - 982 105 THR HG2 H 0.79 0.2 . - 983 105 THR C C 174.61 0.25 . - 984 106 SER N N 115.48 0.25 . - 985 106 SER H H 8.60 0.2 . - 986 106 SER CA C 57.65 0.25 . - 987 106 SER HA H 4.93 0.2 . - 988 106 SER CB C 63.95 0.25 . - 989 106 SER HB3 H 4.14 0.2 . - 990 106 SER HB2 H 3.97 0.2 . - 991 106 SER C C 175.14 0.25 . - 992 107 SER N N 120.99 0.25 . - 993 107 SER H H 8.97 0.2 . - 994 107 SER CA C 56.95 0.25 . - 995 107 SER HA H 4.95 0.2 . - 996 107 SER CB C 65.03 0.25 . - 997 107 SER HB3 H 4.27 0.2 . - 998 107 SER HB2 H 3.91 0.2 . - 999 107 SER C C 172.98 0.25 . - 1000 108 SER CA C 58.00 0.25 . - 1001 108 SER HA H 4.02 0.2 . - 1002 108 SER CB C 64.00 0.25 . - 1003 108 SER HB3 H 3.83 0.2 . - 1004 108 SER HB2 H 3.49 0.2 . - 1005 108 SER C C 175.01 0.25 . - 1006 109 LYS N N 124.51 0.25 . - 1007 109 LYS H H 7.84 0.2 . - 1008 109 LYS CA C 55.55 0.25 . - 1009 109 LYS HA H 4.30 0.2 . - 1010 109 LYS CB C 32.10 0.25 . - 1011 109 LYS HB3 H 1.76 0.2 . - 1012 109 LYS HB2 H 1.65 0.2 . - 1013 109 LYS CG C 24.91 0.25 . - 1014 109 LYS HG3 H 1.45 0.2 . - 1015 109 LYS HG2 H 1.35 0.2 . - 1016 109 LYS CD C 28.91 0.25 . - 1017 109 LYS HD3 H 1.78 0.2 . - 1018 109 LYS HD2 H 1.67 0.2 . - 1019 109 LYS CE C 42.11 0.25 . - 1020 109 LYS HE3 H 2.98 0.2 . - 1021 109 LYS C C 175.35 0.25 . - 1022 110 GLY N N 109.67 0.25 . - 1023 110 GLY H H 7.91 0.2 . - 1024 110 GLY CA C 44.86 0.25 . - 1025 110 GLY HA3 H 3.79 0.2 . - 1026 110 GLY HA2 H 3.39 0.2 . - 1027 110 GLY C C 173.49 0.25 . - 1028 111 TYR N N 121.94 0.25 . - 1029 111 TYR H H 8.32 0.2 . - 1030 111 TYR CA C 58.33 0.25 . - 1031 111 TYR HA H 4.05 0.2 . - 1032 111 TYR CB C 40.41 0.25 . - 1033 111 TYR HB3 H 2.05 0.2 . - 1034 111 TYR HB2 H 1.52 0.2 . - 1035 111 TYR CD1 C 132.41 0.25 . - 1036 111 TYR HD1 H 5.70 0.2 . - 1037 111 TYR CE1 C 118.41 0.25 . - 1038 111 TYR HE1 H 6.36 0.2 . - 1039 111 TYR C C 173.98 0.25 . - 1040 112 ASN N N 123.39 0.25 . - 1041 112 ASN H H 8.52 0.2 . - 1042 112 ASN CA C 54.51 0.25 . - 1043 112 ASN HA H 4.96 0.2 . - 1044 112 ASN CB C 40.87 0.25 . - 1045 112 ASN HB3 H 3.04 0.2 . - 1046 112 ASN HB2 H 2.82 0.2 . - 1047 112 ASN C C 175.26 0.25 . - 1048 113 LEU N N 129.54 0.25 . - 1049 113 LEU H H 8.68 0.2 . - 1050 113 LEU CA C 58.20 0.25 . - 1051 113 LEU HA H 4.34 0.2 . - 1052 113 LEU CB C 41.90 0.25 . - 1053 113 LEU HB3 H 1.61 0.2 . - 1054 113 LEU HB2 H 1.53 0.2 . - 1055 113 LEU CG C 26.81 0.25 . - 1056 113 LEU HG H 0.88 0.2 . - 1057 113 LEU CD1 C 26.81 0.25 . - 1058 113 LEU HD1 H 0.36 0.2 . - 1059 113 LEU CD2 C 22.01 0.25 . - 1060 113 LEU HD2 H -0.18 0.2 . - 1061 113 LEU C C 176.86 0.25 . - 1062 114 PHE N N 118.24 0.25 . - 1063 114 PHE H H 8.56 0.2 . - 1064 114 PHE CA C 60.59 0.25 . - 1065 114 PHE HA H 4.01 0.2 . - 1066 114 PHE CB C 37.55 0.25 . - 1067 114 PHE HB3 H 3.44 0.2 . - 1068 114 PHE HB2 H 3.31 0.2 . - 1069 114 PHE CD1 C 132.71 0.25 . - 1070 114 PHE HD1 H 7.31 0.2 . - 1071 114 PHE CE1 C 130.21 0.25 . - 1072 114 PHE HE1 H 6.83 0.2 . - 1073 114 PHE CZ C 128.71 0.25 . - 1074 114 PHE HZ H 6.53 0.2 . - 1075 114 PHE C C 175.17 0.25 . - 1076 115 LEU N N 120.15 0.25 . - 1077 115 LEU H H 8.12 0.2 . - 1078 115 LEU CA C 57.79 0.25 . - 1079 115 LEU HA H 3.19 0.2 . - 1080 115 LEU CB C 43.36 0.25 . - 1081 115 LEU HB3 H 1.75 0.2 . - 1082 115 LEU CG C 27.21 0.25 . - 1083 115 LEU HG H 1.74 0.2 . - 1084 115 LEU CD1 C 24.91 0.25 . - 1085 115 LEU HD1 H 0.76 0.2 . - 1086 115 LEU CD2 C 24.91 0.25 . - 1087 115 LEU HD2 H 0.99 0.2 . - 1088 115 LEU C C 179.05 0.25 . - 1089 116 VAL N N 115.33 0.25 . - 1090 116 VAL H H 7.80 0.2 . - 1091 116 VAL CA C 65.87 0.25 . - 1092 116 VAL HA H 4.13 0.2 . - 1093 116 VAL CB C 32.05 0.25 . - 1094 116 VAL HB H 2.29 0.2 . - 1095 116 VAL CG1 C 24.11 0.25 . - 1096 116 VAL HG1 H 1.25 0.2 . - 1097 116 VAL CG2 C 22.31 0.25 . - 1098 116 VAL HG2 H 1.13 0.2 . - 1099 116 VAL C C 178.79 0.25 . - 1100 117 ALA N N 121.82 0.25 . - 1101 117 ALA H H 9.34 0.2 . - 1102 117 ALA CA C 55.27 0.25 . - 1103 117 ALA HA H 3.54 0.2 . - 1104 117 ALA CB C 17.76 0.25 . - 1105 117 ALA HB H 1.00 0.2 . - 1106 117 ALA C C 176.96 0.25 . - 1107 118 ALA N N 118.75 0.25 . - 1108 118 ALA H H 8.60 0.2 . - 1109 118 ALA CA C 56.60 0.25 . - 1110 118 ALA HA H 3.81 0.2 . - 1111 118 ALA CB C 17.09 0.25 . - 1112 118 ALA HB H 1.05 0.2 . - 1113 118 ALA C C 180.03 0.25 . - 1114 119 HIS N N 117.61 0.25 . - 1115 119 HIS H H 7.53 0.2 . - 1116 119 HIS CA C 58.86 0.25 . - 1117 119 HIS HA H 4.60 0.2 . - 1118 119 HIS CB C 28.75 0.25 . - 1119 119 HIS HB3 H 4.16 0.2 . - 1120 119 HIS HB2 H 3.12 0.2 . - 1121 119 HIS CD2 C 128.21 0.25 . - 1122 119 HIS HD2 H 7.09 0.2 . - 1123 119 HIS C C 176.69 0.25 . - 1124 120 GLU N N 117.85 0.25 . - 1125 120 GLU H H 9.19 0.2 . - 1126 120 GLU CA C 58.83 0.25 . - 1127 120 GLU HA H 3.99 0.2 . - 1128 120 GLU CB C 28.03 0.25 . - 1129 120 GLU HB3 H 2.86 0.2 . - 1130 120 GLU HB2 H 1.85 0.2 . - 1131 120 GLU CG C 33.81 0.25 . - 1132 120 GLU HG3 H 1.44 0.2 . - 1133 120 GLU HG2 H 1.04 0.2 . - 1134 120 GLU C C 178.35 0.25 . - 1135 121 PHE N N 116.68 0.25 . - 1136 121 PHE H H 9.12 0.2 . - 1137 121 PHE CA C 55.76 0.25 . - 1138 121 PHE HA H 4.86 0.2 . - 1139 121 PHE CB C 36.03 0.25 . - 1140 121 PHE HB3 H 2.81 0.2 . - 1141 121 PHE HD1 H 6.28 0.2 . - 1142 121 PHE CE1 C 129.01 0.25 . - 1143 121 PHE HE1 H 6.38 0.2 . - 1144 121 PHE CZ C 127.71 0.25 . - 1145 121 PHE HZ H 6.10 0.2 . - 1146 121 PHE C C 177.82 0.25 . - 1147 122 GLY N N 108.68 0.25 . - 1148 122 GLY H H 7.81 0.2 . - 1149 122 GLY CA C 48.50 0.25 . - 1150 122 GLY HA3 H 4.17 0.2 . - 1151 122 GLY HA2 H 2.51 0.2 . - 1152 122 GLY C C 177.69 0.25 . - 1153 123 HIS N N 121.49 0.25 . - 1154 123 HIS H H 7.32 0.2 . - 1155 123 HIS CA C 57.62 0.25 . - 1156 123 HIS HA H 5.54 0.2 . - 1157 123 HIS CB C 28.19 0.25 . - 1158 123 HIS HB3 H 2.83 0.2 . - 1159 123 HIS HB2 H 4.12 0.2 . - 1160 123 HIS HD2 H 7.09 0.2 . - 1161 123 HIS CE1 C 138.01 0.25 . - 1162 123 HIS HE1 H 6.47 0.2 . - 1163 123 HIS C C 179.69 0.25 . - 1164 124 SER N N 116.73 0.25 . - 1165 124 SER H H 9.00 0.2 . - 1166 124 SER CA C 63.10 0.25 . - 1167 124 SER HA H 4.72 0.2 . - 1168 124 SER HB3 H 4.32 0.2 . - 1169 124 SER C C 175.63 0.25 . - 1170 125 LEU N N 114.49 0.25 . - 1171 125 LEU H H 7.60 0.2 . - 1172 125 LEU CA C 55.09 0.25 . - 1173 125 LEU HA H 4.67 0.2 . - 1174 125 LEU CB C 43.57 0.25 . - 1175 125 LEU HB3 H 1.75 0.2 . - 1176 125 LEU CG C 26.21 0.25 . - 1177 125 LEU HG H 2.20 0.2 . - 1178 125 LEU CD1 C 24.61 0.25 . - 1179 125 LEU HD1 H 0.53 0.2 . - 1180 125 LEU CD2 C 22.21 0.25 . - 1181 125 LEU HD2 H 0.98 0.2 . - 1182 125 LEU C C 178.27 0.25 . - 1183 126 GLY N N 107.92 0.25 . - 1184 126 GLY H H 8.40 0.2 . - 1185 126 GLY CA C 45.18 0.25 . - 1186 126 GLY HA3 H 5.06 0.2 . - 1187 126 GLY HA2 H 3.58 0.2 . - 1188 126 GLY C C 172.99 0.25 . - 1189 127 LEU N N 120.44 0.25 . - 1190 127 LEU H H 8.90 0.2 . - 1191 127 LEU CA C 54.56 0.25 . - 1192 127 LEU HA H 4.68 0.2 . - 1193 127 LEU CB C 41.94 0.25 . - 1194 127 LEU HB3 H 1.57 0.2 . - 1195 127 LEU CG C 26.81 0.25 . - 1196 127 LEU HG H 1.45 0.2 . - 1197 127 LEU CD1 C 26.91 0.25 . - 1198 127 LEU HD1 H 1.05 0.2 . - 1199 127 LEU CD2 C 22.31 0.25 . - 1200 127 LEU HD2 H 0.72 0.2 . - 1201 127 LEU C C 175.61 0.25 . - 1202 128 ASP N N 123.18 0.25 . - 1203 128 ASP H H 8.23 0.2 . - 1204 128 ASP CA C 50.33 0.25 . - 1205 128 ASP HA H 4.04 0.2 . - 1206 128 ASP CB C 42.52 0.25 . - 1207 128 ASP HB3 H 1.11 0.2 . - 1208 128 ASP HB2 H 2.02 0.2 . - 1209 128 ASP C C 175.15 0.25 . - 1210 129 HIS N N 116.78 0.25 . - 1211 129 HIS H H 9.06 0.2 . - 1212 129 HIS CA C 57.30 0.25 . - 1213 129 HIS HA H 5.00 0.2 . - 1214 129 HIS CB C 29.07 0.25 . - 1215 129 HIS HB3 H 2.87 0.2 . - 1216 129 HIS CE1 C 135.71 0.25 . - 1217 129 HIS HE1 H 7.26 0.2 . - 1218 129 HIS CD2 C 125.81 0.25 . - 1219 129 HIS HD2 H 7.19 0.2 . - 1220 129 HIS C C 175.73 0.25 . - 1221 130 SER N N 115.49 0.25 . - 1222 130 SER H H 6.99 0.2 . - 1223 130 SER CA C 56.46 0.25 . - 1224 130 SER HA H 4.21 0.2 . - 1225 130 SER CB C 64.36 0.25 . - 1226 130 SER HB3 H 3.40 0.2 . - 1227 130 SER HB2 H 4.54 0.2 . - 1228 130 SER C C 175.26 0.25 . - 1229 131 LYS N N 122.04 0.25 . - 1230 131 LYS H H 8.51 0.2 . - 1231 131 LYS CA C 56.17 0.25 . - 1232 131 LYS HA H 4.62 0.2 . - 1233 131 LYS CB C 32.52 0.25 . - 1234 131 LYS HB3 H 2.09 0.2 . - 1235 131 LYS HB2 H 1.74 0.2 . - 1236 131 LYS CG C 25.51 0.25 . - 1237 131 LYS HG3 H 1.51 0.2 . - 1238 131 LYS HG2 H 1.43 0.2 . - 1239 131 LYS CD C 28.81 0.25 . - 1240 131 LYS HD3 H 1.74 0.2 . - 1241 131 LYS CE C 42.21 0.25 . - 1242 131 LYS HE3 H 3.03 0.2 . - 1243 131 LYS C C 176.01 0.25 . - 1244 132 ASP N N 124.42 0.25 . - 1245 132 ASP H H 8.86 0.2 . - 1246 132 ASP CA C 51.32 0.25 . - 1247 132 ASP HA H 4.75 0.2 . - 1248 132 ASP CB C 41.31 0.25 . - 1249 132 ASP HB3 H 2.99 0.2 . - 1250 132 ASP HB2 H 2.47 0.2 . - 1251 132 ASP C C 174.38 0.25 . - 1252 133 PRO CA C 62.59 0.25 . - 1253 133 PRO HA H 4.17 0.2 . - 1254 133 PRO CB C 31.69 0.25 . - 1255 133 PRO HB3 H 2.30 0.2 . - 1256 133 PRO HB2 H 1.55 0.2 . - 1257 133 PRO CG C 27.11 0.25 . - 1258 133 PRO HG3 H 1.81 0.2 . - 1259 133 PRO HG2 H 1.68 0.2 . - 1260 133 PRO CD C 50.71 0.25 . - 1261 133 PRO HD3 H 4.14 0.2 . - 1262 133 PRO HD2 H 3.70 0.2 . - 1263 133 PRO C C 171.99 0.25 . - 1264 134 GLY N N 106.12 0.25 . - 1265 134 GLY H H 8.52 0.2 . - 1266 134 GLY CA C 44.51 0.25 . - 1267 134 GLY HA3 H 4.17 0.2 . - 1268 134 GLY HA2 H 3.56 0.2 . - 1269 134 GLY C C 173.65 0.25 . - 1270 135 ALA N N 124.52 0.25 . - 1271 135 ALA H H 8.05 0.2 . - 1272 135 ALA CA C 52.00 0.25 . - 1273 135 ALA HA H 4.61 0.2 . - 1274 135 ALA CB C 20.05 0.25 . - 1275 135 ALA HB H 1.96 0.2 . - 1276 135 ALA C C 177.49 0.25 . - 1277 136 LEU N N 132.56 0.25 . - 1278 136 LEU H H 12.17 0.2 . - 1279 136 LEU CA C 58.06 0.25 . - 1280 136 LEU HA H 4.54 0.2 . - 1281 136 LEU CB C 42.09 0.25 . - 1282 136 LEU HB3 H 1.95 0.2 . - 1283 136 LEU HB2 H 1.63 0.2 . - 1284 136 LEU CG C 27.81 0.25 . - 1285 136 LEU HG H 1.79 0.2 . - 1286 136 LEU CD1 C 22.71 0.25 . - 1287 136 LEU HD1 H 1.28 0.2 . - 1288 136 LEU CD2 C 27.41 0.25 . - 1289 136 LEU HD2 H 0.90 0.2 . - 1290 136 LEU C C 181.53 0.25 . - 1291 137 MET N N 114.10 0.25 . - 1292 137 MET H H 9.09 0.2 . - 1293 137 MET CA C 53.20 0.25 . - 1294 137 MET HA H 4.63 0.2 . - 1295 137 MET CB C 27.17 0.25 . - 1296 137 MET HB3 H 2.61 0.2 . - 1297 137 MET HB2 H 2.31 0.2 . - 1298 137 MET CG C 30.61 0.25 . - 1299 137 MET HG3 H 2.74 0.2 . - 1300 137 MET HG2 H 3.29 0.2 . - 1301 137 MET CE C 11.51 0.25 . - 1302 137 MET HE H 0.56 0.2 . - 1303 137 MET C C 177.88 0.25 . - 1304 138 PHE N N 127.83 0.25 . - 1305 138 PHE H H 8.06 0.2 . - 1306 138 PHE CA C 57.35 0.25 . - 1307 138 PHE HA H 4.89 0.2 . - 1308 138 PHE CB C 40.08 0.25 . - 1309 138 PHE HB3 H 3.19 0.2 . - 1310 138 PHE HB2 H 1.99 0.2 . - 1311 138 PHE CD1 C 133.21 0.25 . - 1312 138 PHE HD1 H 7.22 0.2 . - 1313 138 PHE CE1 C 130.11 0.25 . - 1314 138 PHE HE1 H 6.76 0.2 . - 1315 138 PHE CZ C 128.61 0.25 . - 1316 138 PHE HZ H 6.92 0.2 . - 1317 138 PHE C C 177.09 0.25 . - 1318 139 PRO CA C 63.27 0.25 . - 1319 139 PRO HA H 3.65 0.2 . - 1320 139 PRO CB C 27.56 0.25 . - 1321 139 PRO HB3 H 0.78 0.2 . - 1322 139 PRO HB2 H 0.20 0.2 . - 1323 139 PRO C C 172.84 0.25 . - 1324 140 ILE N N 118.62 0.25 . - 1325 140 ILE H H 7.52 0.2 . - 1326 140 ILE CA C 60.06 0.25 . - 1327 140 ILE HA H 4.64 0.2 . - 1328 140 ILE CB C 40.60 0.25 . - 1329 140 ILE HB H 2.00 0.2 . - 1330 140 ILE CG1 C 28.31 0.25 . - 1331 140 ILE HG13 H 1.56 0.2 . - 1332 140 ILE HG12 H 1.24 0.2 . - 1333 140 ILE CG2 C 17.51 0.25 . - 1334 140 ILE HG2 H 1.07 0.2 . - 1335 140 ILE CD1 C 12.31 0.25 . - 1336 140 ILE HD1 H 0.98 0.2 . - 1337 140 ILE C C 175.63 0.25 . - 1338 141 TYR N N 127.20 0.25 . - 1339 141 TYR H H 9.21 0.2 . - 1340 141 TYR CA C 59.08 0.25 . - 1341 141 TYR HA H 4.92 0.2 . - 1342 141 TYR CB C 38.76 0.25 . - 1343 141 TYR HB3 H 3.30 0.2 . - 1344 141 TYR HB2 H 2.83 0.2 . - 1345 141 TYR CD1 C 133.91 0.25 . - 1346 141 TYR HD1 H 7.13 0.2 . - 1347 141 TYR CE1 C 118.11 0.25 . - 1348 141 TYR HE1 H 7.04 0.2 . - 1349 141 TYR C C 174.69 0.25 . - 1350 142 THR N N 125.99 0.25 . - 1351 142 THR H H 8.81 0.2 . - 1352 142 THR CA C 61.29 0.25 . - 1353 142 THR HA H 4.26 0.2 . - 1354 142 THR CB C 70.81 0.25 . - 1355 142 THR HB H 4.03 0.2 . - 1356 142 THR CG2 C 21.21 0.25 . - 1357 142 THR HG2 H 1.19 0.2 . - 1358 142 THR C C 172.35 0.25 . - 1359 143 TYR N N 125.79 0.25 . - 1360 143 TYR H H 8.51 0.2 . - 1361 143 TYR CA C 58.74 0.25 . - 1362 143 TYR HA H 4.31 0.2 . - 1363 143 TYR CB C 39.38 0.25 . - 1364 143 TYR HB3 H 2.94 0.2 . - 1365 143 TYR CD1 C 133.01 0.25 . - 1366 143 TYR HD1 H 7.18 0.2 . - 1367 143 TYR CE1 C 118.21 0.25 . - 1368 143 TYR HE1 H 6.83 0.2 . - 1369 143 TYR C C 175.53 0.25 . - 1370 144 THR CA C 61.31 0.25 . - 1371 144 THR HA H 4.24 0.2 . - 1372 144 THR CB C 69.74 0.25 . - 1373 144 THR HB H 4.21 0.2 . - 1374 144 THR CG2 C 21.11 0.25 . - 1375 144 THR HG2 H 1.24 0.2 . - 1376 144 THR C C 174.54 0.25 . - 1377 145 GLY N N 109.95 0.25 . - 1378 145 GLY H H 7.24 0.2 . - 1379 145 GLY CA C 45.79 0.25 . - 1380 145 GLY HA3 H 3.92 0.2 . - 1381 145 GLY HA2 H 3.77 0.2 . - 1382 145 GLY C C 174.42 0.25 . - 1383 146 LYS N N 119.87 0.25 . - 1384 146 LYS H H 7.70 0.2 . - 1385 146 LYS CA C 56.50 0.25 . - 1386 146 LYS HA H 4.32 0.2 . - 1387 146 LYS CB C 33.01 0.25 . - 1388 146 LYS HB3 H 1.91 0.2 . - 1389 146 LYS HB2 H 1.76 0.2 . - 1390 146 LYS CG C 24.81 0.25 . - 1391 146 LYS HG3 H 1.46 0.2 . - 1392 146 LYS CD C 29.01 0.25 . - 1393 146 LYS HD3 H 1.74 0.2 . - 1394 146 LYS CE C 41.91 0.25 . - 1395 146 LYS HE3 H 3.05 0.2 . - 1396 146 LYS C C 177.01 0.25 . - 1397 149 PHE CA C 59.27 0.25 . - 1398 149 PHE HA H 4.31 0.2 . - 1399 149 PHE CB C 40.27 0.25 . - 1400 149 PHE HB3 H 3.16 0.2 . - 1401 149 PHE HB2 H 2.94 0.2 . - 1402 149 PHE CD1 C 132.01 0.25 . - 1403 149 PHE HD1 H 7.25 0.2 . - 1404 149 PHE CE1 C 131.01 0.25 . - 1405 149 PHE HE1 H 7.22 0.2 . - 1406 149 PHE C C 174.25 0.25 . - 1407 150 MET N N 126.66 0.25 . - 1408 150 MET H H 7.25 0.2 . - 1409 150 MET CA C 53.45 0.25 . - 1410 150 MET HA H 4.37 0.2 . - 1411 150 MET CB C 34.68 0.25 . - 1412 150 MET HB3 H 1.85 0.2 . - 1413 150 MET HB2 H 1.69 0.2 . - 1414 150 MET CG C 31.51 0.25 . - 1415 150 MET HG3 H 2.37 0.2 . - 1416 150 MET C C 174.01 0.25 . - 1417 151 LEU N N 127.00 0.25 . - 1418 151 LEU H H 8.40 0.2 . - 1419 151 LEU CA C 53.33 0.25 . - 1420 151 LEU HA H 4.14 0.2 . - 1421 151 LEU CB C 42.95 0.25 . - 1422 151 LEU HB3 H 1.66 0.2 . - 1423 151 LEU HB2 H 1.34 0.2 . - 1424 151 LEU CG C 25.01 0.25 . - 1425 151 LEU HG H 0.42 0.2 . - 1426 151 LEU CD1 C 25.81 0.25 . - 1427 151 LEU HD1 H 0.82 0.2 . - 1428 151 LEU CD2 C 25.81 0.25 . - 1429 151 LEU HD2 H 0.48 0.2 . - 1430 151 LEU C C 174.43 0.25 . - 1431 152 PRO CA C 62.90 0.25 . - 1432 152 PRO HA H 4.36 0.2 . - 1433 152 PRO CB C 33.17 0.25 . - 1434 152 PRO HB3 H 2.32 0.2 . - 1435 152 PRO HB2 H 1.93 0.2 . - 1436 152 PRO CG C 28.71 0.25 . - 1437 152 PRO CD C 51.01 0.25 . - 1438 152 PRO C C 176.41 0.25 . - 1439 153 ASP N N 120.46 0.25 . - 1440 153 ASP H H 8.40 0.2 . - 1441 153 ASP CA C 57.96 0.25 . - 1442 153 ASP HA H 4.33 0.2 . - 1443 153 ASP CB C 41.25 0.25 . - 1444 153 ASP HB3 H 2.69 0.2 . - 1445 153 ASP C C 178.23 0.25 . - 1446 154 ASP N N 116.57 0.25 . - 1447 154 ASP H H 8.90 0.2 . - 1448 154 ASP CA C 58.82 0.25 . - 1449 154 ASP HA H 4.43 0.2 . - 1450 154 ASP CB C 43.84 0.25 . - 1451 154 ASP HB3 H 3.04 0.2 . - 1452 154 ASP HB2 H 2.37 0.2 . - 1453 154 ASP C C 177.52 0.25 . - 1454 155 ASP N N 114.32 0.25 . - 1455 155 ASP H H 7.15 0.2 . - 1456 155 ASP CA C 56.53 0.25 . - 1457 155 ASP HA H 4.81 0.2 . - 1458 155 ASP CB C 43.65 0.25 . - 1459 155 ASP HB3 H 2.79 0.2 . - 1460 155 ASP HB2 H 2.92 0.2 . - 1461 155 ASP C C 178.81 0.25 . - 1462 156 VAL N N 119.13 0.25 . - 1463 156 VAL H H 7.95 0.2 . - 1464 156 VAL CA C 66.96 0.25 . - 1465 156 VAL HA H 3.58 0.2 . - 1466 156 VAL CB C 31.79 0.25 . - 1467 156 VAL HB H 2.30 0.2 . - 1468 156 VAL CG1 C 23.31 0.25 . - 1469 156 VAL HG1 H 1.10 0.2 . - 1470 156 VAL CG2 C 21.31 0.25 . - 1471 156 VAL HG2 H 0.95 0.2 . - 1472 156 VAL C C 178.31 0.25 . - 1473 157 GLN N N 116.86 0.25 . - 1474 157 GLN H H 8.72 0.2 . - 1475 157 GLN CA C 58.62 0.25 . - 1476 157 GLN HA H 3.90 0.2 . - 1477 157 GLN CB C 28.13 0.25 . - 1478 157 GLN HB3 H 2.20 0.2 . - 1479 157 GLN CG C 34.31 0.25 . - 1480 157 GLN HG3 H 2.70 0.2 . - 1481 157 GLN HG2 H 2.52 0.2 . - 1482 157 GLN C C 180.08 0.25 . - 1483 158 GLY N N 108.32 0.25 . - 1484 158 GLY H H 8.28 0.2 . - 1485 158 GLY CA C 46.66 0.25 . - 1486 158 GLY HA3 H 2.92 0.2 . - 1487 158 GLY HA2 H 1.93 0.2 . - 1488 158 GLY C C 176.56 0.25 . - 1489 159 ILE N N 125.10 0.25 . - 1490 159 ILE H H 9.02 0.2 . - 1491 159 ILE CA C 61.19 0.25 . - 1492 159 ILE HA H 4.42 0.2 . - 1493 159 ILE CB C 38.71 0.25 . - 1494 159 ILE HB H 2.35 0.2 . - 1495 159 ILE CG2 C 21.11 0.25 . - 1496 159 ILE HG2 H 1.63 0.2 . - 1497 159 ILE CG1 C 30.61 0.25 . - 1498 159 ILE HG13 H 2.07 0.2 . - 1499 159 ILE HG12 H 1.83 0.2 . - 1500 159 ILE CD1 C 15.41 0.25 . - 1501 159 ILE HD1 H 1.04 0.2 . - 1502 159 ILE C C 178.66 0.25 . - 1503 160 GLN N N 122.14 0.25 . - 1504 160 GLN H H 8.57 0.2 . - 1505 160 GLN CA C 58.41 0.25 . - 1506 160 GLN HA H 4.23 0.2 . - 1507 160 GLN CB C 26.87 0.25 . - 1508 160 GLN HB3 H 1.78 0.2 . - 1509 160 GLN HB2 H 2.18 0.2 . - 1510 160 GLN CG C 34.61 0.25 . - 1511 160 GLN C C 179.64 0.25 . - 1512 161 SER N N 119.43 0.25 . - 1513 161 SER H H 7.95 0.2 . - 1514 161 SER CA C 61.77 0.25 . - 1515 161 SER HA H 4.27 0.2 . - 1516 161 SER CB C 61.11 0.25 . - 1517 161 SER HB2 H 4.01 0.2 . - 1518 161 SER HB3 H 4.01 0.2 . - 1519 161 SER C C 175.23 0.25 . - 1520 162 LEU N N 120.64 0.25 . - 1521 162 LEU H H 6.78 0.2 . - 1522 162 LEU CA C 56.49 0.25 . - 1523 162 LEU HA H 4.21 0.2 . - 1524 162 LEU CB C 44.62 0.25 . - 1525 162 LEU HB3 H 1.84 0.2 . - 1526 162 LEU HB2 H 0.39 0.2 . - 1527 162 LEU CG C 25.31 0.25 . - 1528 162 LEU HG H 1.60 0.2 . - 1529 162 LEU CD1 C 23.21 0.25 . - 1530 162 LEU HD1 H 0.80 0.2 . - 1531 162 LEU CD2 C 25.91 0.25 . - 1532 162 LEU HD2 H 1.00 0.2 . - 1533 162 LEU C C 177.89 0.25 . - 1534 163 TYR N N 113.75 0.25 . - 1535 163 TYR H H 7.65 0.2 . - 1536 163 TYR CA C 58.89 0.25 . - 1537 163 TYR HA H 4.79 0.2 . - 1538 163 TYR CB C 41.19 0.25 . - 1539 163 TYR HB3 H 3.49 0.2 . - 1540 163 TYR HB2 H 2.76 0.2 . - 1541 163 TYR CD1 C 134.21 0.25 . - 1542 163 TYR HD1 H 7.39 0.2 . - 1543 163 TYR CE1 C 117.91 0.25 . - 1544 163 TYR HE1 H 7.42 0.2 . - 1545 163 TYR C C 175.98 0.25 . - 1546 164 GLY N N 109.32 0.25 . - 1547 164 GLY H H 8.35 0.2 . - 1548 164 GLY CA C 44.49 0.25 . - 1549 164 GLY HA3 H 4.34 0.2 . - 1550 164 GLY HA2 H 4.08 0.2 . - 1551 164 GLY C C 180.55 0.25 . - - stop_ - -save_ - diff --git a/train_model/shifts/bmr4774.str.corr b/train_model/shifts/bmr4774.str.corr deleted file mode 100644 index 4bf8c45..0000000 --- a/train_model/shifts/bmr4774.str.corr +++ /dev/null @@ -1,1090 +0,0 @@ -data_4774 - -#Corrected using PDB structure: 1FU0A -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 73 G HA 3.76 2.35 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -# 30 N H 11.38 9.10 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#0.01 N/A N/A N/A N/A -0.02 -# -#bmr4774.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr4774.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 N/A N/A N/A N/A +/-0.07 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.887 N/A N/A N/A N/A 0.699 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.142 N/A N/A N/A N/A 0.310 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Three-dimensional Structure of the Histidine-containing Phosphocarrier Protein -(Hpr) from Enterococcus faecalis in Solution -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Maurer Till . . - 2 Doker Rolf . . - 3 Gorler Adrian . . - 4 Hengstenberg Wolfgang . . - 5 Kalbitzer Hans R. . - - stop_ - - _BMRB_accession_number 4774 - _BMRB_flat_file_name bmr4774.str - _Entry_type new - _Submission_date 2000-07-03 - _Accession_date 2000-07-05 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 487 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Three-dimensional Structure of the Histidine-containing Phosphocarrier Protein -(Hpr) from Enterococcus faecalis in Solution -; - _Citation_status published - _Citation_type Journal - _MEDLINE_UI_code 21099332 - _PubMed_ID 11168402 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Maurer Till . . - 2 Doker Rolf . . - 3 Gorler Adrian . . - 4 Hengstenberg Wolfgang . . - 5 Kalbitzer Hans R. . - - stop_ - - _Journal_abbreviation 'Eur. J. Biochem.' - _Journal_name_full 'European Journal of Biochemistry' - _Journal_volume 268 - _Journal_issue 3 - _Page_first 635 - _Page_last 644 - _Year 2001 - - loop_ - _Keyword - - "HISTIDINE CONTAINING PHOSPHCARRIER PROTEIN" - "ENTEROCOCCUS FAECALIS" - "NMR" - "PROTEIN" - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_HPr - _Saveframe_category molecular_system - - _Mol_system_name "PHOSPHOCARRIER PROTEIN HPR" - _Abbreviation_common HPr - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - HPr $HPr - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'not present' - - loop_ - _Biological_function - - "PHOSPHATE GROUP TRANSLOCATION IN CARBOHYDRATE TRANSPORT" - - stop_ - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1QFR ? "STRUCTURE HAS BEEN REFINED" - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_HPr - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "HISTIDINE CONTAINING PHOSPHCARRIER PROTEIN" - _Name_variant . - _Abbreviation_common HPr - _Mol_thiol_state 'not present' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 89 - _Mol_residue_sequence -; -MEKKEFHIVAETGIHARPAT -LLVQTASKFNSDINLEYKGK -SVNLKSIMGVMSLGVGQGSD -VTITVDGADEAEGMAAIVET -LQKEGLAEQ -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 GLU 3 LYS 4 LYS 5 GLU - 6 PHE 7 HIS 8 ILE 9 VAL 10 ALA - 11 GLU 12 THR 13 GLY 14 ILE 15 HIS - 16 ALA 17 ARG 18 PRO 19 ALA 20 THR - 21 LEU 22 LEU 23 VAL 24 GLN 25 THR - 26 ALA 27 SER 28 LYS 29 PHE 30 ASN - 31 SER 32 ASP 33 ILE 34 ASN 35 LEU - 36 GLU 37 TYR 38 LYS 39 GLY 40 LYS - 41 SER 42 VAL 43 ASN 44 LEU 45 LYS - 46 SER 47 ILE 48 MET 49 GLY 50 VAL - 51 MET 52 SER 53 LEU 54 GLY 55 VAL - 56 GLY 57 GLN 58 GLY 59 SER 60 ASP - 61 VAL 62 THR 63 ILE 64 THR 65 VAL - 66 ASP 67 GLY 68 ALA 69 ASP 70 GLU - 71 ALA 72 GLU 73 GLY 74 MET 75 ALA - 76 ALA 77 ILE 78 VAL 79 GLU 80 THR - 81 LEU 82 GLN 83 LYS 84 GLU 85 GLY - 86 LEU 87 ALA 88 GLU 89 GLN - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1FU0 "A Chain A, Crystal Structure Analysis Of ThePhospho-Serine 46 Hpr From Enterococcus Faecalis" 102.30 87 99 99 5e-41 - PDB 1PTF "Histidine-Containing Phosphocarrier Protein(Hpr)" 101.14 88 100 100 4e-42 - PDB 1QFR "A Chain A, Nmr Solution Structure OfPhosphocarrier Protein Hpr From Enterococcus Faecalis" 100.00 89 100 100 4e-42 - EMBL CAA79533.1 "HPr [Enterococcus faecalis]" 101.14 88 100 100 4e-42 - GenBank AAO80530.1 "phosphocarrier protein HPr[Enterococcus faecalis V583]" 101.14 88 100 100 4e-42 - PIR WQSOHP "phosphotransferase systemphosphohistidine-containing protein - Enterococcusfaecalis" 100.00 89 100 100 1e-42 - REF NP_814460.1 "phosphocarrier protein HPr[Enterococcus faecalis V583]" 101.14 88 100 100 4e-42 - SWISS-PROT P07515 "PTHP_ENTFA Phosphocarrier protein HPr(Histidine-containing protein)" 101.14 88 100 100 4e-42 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - _Strain - - $HPr . 1351 Eubacteria Firmicutes Enterococcus faecalis 26487 - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $HPr 'purified from the natural source' . . . . . - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $HPr 5.0 mM . - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_DYANA - _Saveframe_category software - - _Name DYANA - _Version 1.5 - - loop_ - _Task - - "STRUCTURE CALCULATION, REFINEMENT" - - stop_ - - _Citation_label $ref_5 - -save_ - - -save_XWINNMR - _Saveframe_category software - - _Name XWINNMR - - loop_ - _Task - - "Data processing" - - stop_ - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DRX - _Field_strength 500 - -save_ - - -save_NMR_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DMX - _Field_strength 800 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -NOESY -COSY -TOCSY -NOESY-TOCSY -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_cond_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 7.4 0.2 n/a - temperature 298 3 K - pressure 1 . atm - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.0 internal direct . . . . - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_set_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_cond_1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name HPr - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 MET HA H 4.45 0.05 1 - 2 1 MET HB3 H 2.23 0.05 1 - 3 1 MET HB2 H 2.29 0.05 1 - 4 1 MET HG3 H 2.13 0.05 1 - 5 1 MET HG2 H 2.13 0.05 1 - 6 2 GLU HA H 4.54 0.05 1 - 7 2 GLU H H 9.16 0.05 1 - 8 2 GLU HB3 H 1.63 0.05 1 - 9 2 GLU HB2 H 1.63 0.05 1 - 10 2 GLU HG3 H 1.96 0.05 1 - 11 2 GLU HG2 H 1.96 0.05 1 - 12 3 LYS HA H 5.22 0.05 1 - 13 3 LYS H H 8.63 0.05 1 - 14 3 LYS HB3 H 1.56 0.05 1 - 15 3 LYS HB2 H 1.66 0.05 1 - 16 3 LYS HG3 H 1.31 0.05 1 - 17 3 LYS HG2 H 1.13 0.05 1 - 18 3 LYS HD3 H 1.11 0.05 1 - 19 3 LYS HD2 H 1.11 0.05 1 - 20 3 LYS HE2 H 2.92 0.05 1 - 21 3 LYS HE3 H 2.92 0.05 1 - 22 4 LYS H H 8.69 0.05 1 - 23 4 LYS HA H 4.34 0.05 1 - 24 4 LYS HB3 H 1.28 0.05 1 - 25 4 LYS HB2 H 1.20 0.05 1 - 26 4 LYS HG3 H 1.45 0.05 1 - 27 4 LYS HG2 H 1.45 0.05 1 - 28 4 LYS HD3 H 1.23 0.05 1 - 29 4 LYS HD2 H 1.23 0.05 1 - 30 4 LYS HE3 H 2.87 0.05 1 - 31 4 LYS HE2 H 2.92 0.05 1 - 32 5 GLU H H 7.89 0.05 1 - 33 5 GLU HA H 5.12 0.05 1 - 34 5 GLU HB3 H 1.71 0.05 1 - 35 5 GLU HB2 H 2.19 0.05 1 - 36 5 GLU HG3 H 2.06 0.05 1 - 37 5 GLU HG2 H 1.89 0.05 1 - 38 6 PHE H H 9.14 0.05 1 - 39 6 PHE HA H 4.82 0.05 1 - 40 6 PHE HB3 H 2.34 0.05 1 - 41 6 PHE HB2 H 2.77 0.05 1 - 42 6 PHE HD1 H 6.95 0.05 1 - 43 6 PHE HD2 H 6.94 0.05 1 - 44 6 PHE HE1 H 7.03 0.05 1 - 45 6 PHE HE2 H 7.03 0.05 1 - 46 6 PHE HZ H 7.02 0.05 1 - 47 7 HIS H H 9.10 0.05 1 - 48 7 HIS HA H 5.40 0.05 1 - 49 7 HIS HB3 H 3.24 0.05 1 - 50 7 HIS HB2 H 2.92 0.05 1 - 51 7 HIS HD2 H 6.73 0.05 1 - 52 7 HIS HE1 H 8.00 0.05 1 - 53 8 ILE H H 9.10 0.05 1 - 54 8 ILE HA H 4.57 0.05 1 - 55 8 ILE HG12 H 1.68 0.05 1 - 56 8 ILE HG13 H 1.74 0.05 1 - 57 8 ILE HB H 2.15 0.05 1 - 58 8 ILE HG2 H 0.76 0.05 1 - 59 8 ILE HD1 H 0.40 0.05 1 - 60 9 VAL H H 8.29 0.05 1 - 61 9 VAL HA H 4.42 0.05 1 - 62 9 VAL HB H 2.30 0.05 1 - 63 9 VAL HG1 H 0.98 0.05 1 - 64 9 VAL HG2 H 0.67 0.05 1 - 65 10 ALA H H 6.63 0.05 1 - 66 10 ALA HA H 4.27 0.05 1 - 67 10 ALA HB H 1.45 0.05 1 - 68 11 GLU H H 9.02 0.05 1 - 69 11 GLU HA H 3.82 0.05 1 - 70 11 GLU HB3 H 2.04 0.05 1 - 71 11 GLU HB2 H 2.02 0.05 1 - 72 11 GLU HG3 H 2.31 0.05 1 - 73 11 GLU HG2 H 2.31 0.05 1 - 74 12 THR H H 7.70 0.05 1 - 75 12 THR HA H 3.47 0.05 1 - 76 12 THR HB H 4.25 0.05 1 - 77 12 THR HG2 H 1.41 0.05 1 - 78 13 GLY H H 7.70 0.05 1 - 79 13 GLY HA3 H 3.02 0.05 1 - 80 13 GLY HA2 H 4.20 0.05 1 - 81 14 ILE H H 8.06 0.05 1 - 82 14 ILE HA H 3.87 0.05 1 - 83 14 ILE HG12 H 1.26 0.05 1 - 84 14 ILE HG13 H 1.26 0.05 1 - 85 14 ILE HB H 1.81 0.05 1 - 86 14 ILE HG2 H 0.49 0.05 1 - 87 14 ILE HD1 H 0.59 0.05 1 - 88 15 HIS H H 6.97 0.05 1 - 89 15 HIS HA H 4.56 0.05 1 - 90 15 HIS HB2 H 3.17 0.05 1 - 91 15 HIS HB3 H 2.98 0.05 1 - 92 15 HIS HD2 H 7.07 0.05 1 - 93 15 HIS HE1 H 7.61 0.05 1 - 94 16 ALA H H 8.23 0.05 1 - 95 16 ALA HA H 3.99 0.05 1 - 96 16 ALA HB H 1.47 0.05 1 - 97 17 ARG H H 8.32 0.05 1 - 98 17 ARG HA H 4.23 0.05 1 - 99 17 ARG HB3 H 1.89 0.05 1 - 100 17 ARG HB2 H 1.89 0.05 1 - 101 17 ARG HG3 H 1.62 0.05 1 - 102 17 ARG HG2 H 1.62 0.05 1 - 103 17 ARG HD3 H 3.66 0.05 1 - 104 17 ARG HD2 H 3.14 0.05 1 - 105 18 PRO HA H 3.84 0.05 1 - 106 18 PRO HB3 H 1.96 0.05 1 - 107 18 PRO HB2 H 2.01 0.05 1 - 108 18 PRO HG3 H 2.10 0.05 1 - 109 18 PRO HG2 H 1.96 0.05 1 - 110 18 PRO HD2 H 3.39 0.05 1 - 111 18 PRO HD3 H 3.50 0.05 1 - 112 19 ALA H H 7.89 0.05 1 - 113 19 ALA HA H 4.04 0.05 1 - 114 19 ALA HB H 1.12 0.05 1 - 115 20 THR H H 7.88 0.05 1 - 116 20 THR HA H 3.65 0.05 1 - 117 20 THR HB H 4.33 0.05 1 - 118 20 THR HG2 H 1.12 0.05 1 - 119 21 LEU H H 7.82 0.05 1 - 120 21 LEU HA H 3.99 0.05 1 - 121 21 LEU HB3 H 1.57 0.05 1 - 122 21 LEU HB2 H 1.63 0.05 1 - 123 21 LEU HG H 2.10 0.05 1 - 124 21 LEU HD1 H 0.73 0.05 1 - 125 21 LEU HD2 H 0.73 0.05 1 - 126 22 LEU H H 8.22 0.05 1 - 127 22 LEU HA H 3.91 0.05 1 - 128 22 LEU HB3 H 1.49 0.05 1 - 129 22 LEU HB2 H 1.49 0.05 1 - 130 22 LEU HG H 1.68 0.05 1 - 131 22 LEU HD1 H 0.61 0.05 1 - 132 22 LEU HD2 H 0.66 0.05 1 - 133 23 VAL H H 8.14 0.05 1 - 134 23 VAL HA H 4.13 0.05 1 - 135 23 VAL HB H 1.83 0.05 1 - 136 23 VAL HG1 H 0.93 0.05 1 - 137 23 VAL HG2 H 0.74 0.05 1 - 138 24 GLN H H 8.41 0.05 1 - 139 24 GLN HA H 3.98 0.05 1 - 140 24 GLN HB3 H 2.47 0.05 1 - 141 24 GLN HB2 H 2.24 0.05 1 - 142 24 GLN HG3 H 2.52 0.05 1 - 143 24 GLN HG2 H 2.52 0.05 1 - 144 25 THR H H 8.10 0.05 1 - 145 25 THR HA H 3.84 0.05 1 - 146 25 THR HB H 4.32 0.05 1 - 147 25 THR HG2 H 1.17 0.05 1 - 148 26 ALA H H 8.41 0.05 1 - 149 26 ALA HA H 3.86 0.05 1 - 150 26 ALA HB H 1.27 0.05 1 - 151 27 SER H H 8.11 0.05 1 - 152 27 SER HA H 3.89 0.05 1 - 153 27 SER HB3 H 4.15 0.05 1 - 154 27 SER HB2 H 4.56 0.05 1 - 155 28 LYS H H 7.33 0.05 1 - 156 28 LYS HA H 3.87 0.05 1 - 157 28 LYS HB3 H 1.36 0.05 1 - 158 28 LYS HB2 H 1.36 0.05 1 - 159 28 LYS HG3 H 1.39 0.05 1 - 160 28 LYS HG2 H 1.39 0.05 1 - 161 28 LYS HD3 H 1.19 0.05 1 - 162 28 LYS HD2 H 1.52 0.05 1 - 163 28 LYS HE2 H 2.62 0.05 1 - 164 28 LYS HE3 H 2.62 0.05 1 - 165 29 PHE H H 7.32 0.05 1 - 166 29 PHE HA H 4.45 0.05 1 - 167 29 PHE HB2 H 3.29 0.05 1 - 168 29 PHE HB3 H 2.61 0.05 1 - 169 29 PHE HD1 H 7.25 0.05 1 - 170 29 PHE HD2 H 7.25 0.05 1 - 171 29 PHE HE1 H 7.11 0.05 1 - 172 29 PHE HE2 H 7.11 0.05 1 - 173 29 PHE HZ H 7.05 0.05 1 - 174 30 ASN H H 11.40 0.05 1 - 175 30 ASN HA H 4.50 0.05 1 - 176 30 ASN HB3 H 2.70 0.05 1 - 177 30 ASN HB2 H 2.70 0.05 1 - 178 31 SER H H 8.95 0.05 1 - 179 31 SER HA H 4.27 0.05 1 - 180 31 SER HB3 H 3.10 0.05 1 - 181 31 SER HB2 H 3.39 0.05 1 - 182 32 ASP H H 8.38 0.05 1 - 183 32 ASP HA H 4.62 0.05 1 - 184 32 ASP HB3 H 2.63 0.05 1 - 185 32 ASP HB2 H 2.63 0.05 1 - 186 33 ILE H H 9.43 0.05 1 - 187 33 ILE HA H 5.19 0.05 1 - 188 33 ILE HG12 H 0.74 0.05 1 - 189 33 ILE HG13 H 0.74 0.05 1 - 190 33 ILE HB H 1.46 0.05 1 - 191 33 ILE HG2 H 0.81 0.05 1 - 192 33 ILE HD1 H 0.88 0.05 1 - 193 34 ASN H H 8.73 0.05 1 - 194 34 ASN HA H 5.69 0.05 1 - 195 34 ASN HB3 H 2.32 0.05 1 - 196 34 ASN HB2 H 2.44 0.05 1 - 197 35 LEU H H 9.08 0.05 1 - 198 35 LEU HA H 5.05 0.05 1 - 199 35 LEU HB3 H 1.54 0.05 1 - 200 35 LEU HB2 H 1.38 0.05 1 - 201 35 LEU HG H 1.39 0.05 1 - 202 35 LEU HD1 H 0.69 0.05 1 - 203 35 LEU HD2 H 0.69 0.05 1 - 204 36 GLU H H 9.45 0.05 1 - 205 36 GLU HA H 5.53 0.05 1 - 206 36 GLU HB3 H 2.06 0.05 1 - 207 36 GLU HB2 H 1.95 0.05 1 - 208 36 GLU HG3 H 1.67 0.05 1 - 209 36 GLU HG2 H 1.67 0.05 1 - 210 37 TYR H H 8.79 0.05 1 - 211 37 TYR HA H 5.08 0.05 1 - 212 37 TYR HB3 H 2.67 0.05 1 - 213 37 TYR HB2 H 2.94 0.05 1 - 214 37 TYR HD1 H 7.24 0.05 1 - 215 37 TYR HD2 H 7.24 0.05 1 - 216 37 TYR HE1 H 6.94 0.05 1 - 217 37 TYR HE2 H 6.94 0.05 1 - 218 38 LYS H H 9.35 0.05 1 - 219 38 LYS HA H 3.69 0.05 1 - 220 38 LYS HB3 H 1.68 0.05 1 - 221 38 LYS HB2 H 1.68 0.05 1 - 222 38 LYS HG3 H 1.07 0.05 1 - 223 38 LYS HG2 H 1.07 0.05 1 - 224 38 LYS HD3 H 1.40 0.05 1 - 225 38 LYS HD2 H 1.40 0.05 1 - 226 38 LYS HE2 H 2.93 0.05 1 - 227 38 LYS HE3 H 2.93 0.05 1 - 228 38 LYS HZ H 2.93 0.05 1 - 229 39 GLY H H 8.79 0.05 1 - 230 39 GLY HA3 H 3.99 0.05 1 - 231 39 GLY HA2 H 3.51 0.05 1 - 232 40 LYS H H 7.86 0.05 1 - 233 40 LYS HA H 4.52 0.05 1 - 234 40 LYS HB3 H 1.80 0.05 1 - 235 40 LYS HB2 H 1.80 0.05 1 - 236 40 LYS HG3 H 1.25 0.05 1 - 237 40 LYS HG2 H 1.25 0.05 1 - 238 40 LYS HD3 H 1.31 0.05 1 - 239 40 LYS HD2 H 1.31 0.05 1 - 240 40 LYS HE2 H 1.65 0.05 1 - 241 40 LYS HE3 H 1.65 0.05 1 - 242 41 SER H H 8.35 0.05 1 - 243 41 SER HA H 5.55 0.05 1 - 244 41 SER HB3 H 3.50 0.05 1 - 245 41 SER HB2 H 3.55 0.05 1 - 246 42 VAL H H 9.11 0.05 1 - 247 42 VAL HA H 4.63 0.05 1 - 248 42 VAL HB H 2.00 0.05 1 - 249 42 VAL HG1 H 0.88 0.05 1 - 250 42 VAL HG2 H 0.88 0.05 1 - 251 43 ASN H H 8.31 0.05 1 - 252 43 ASN HA H 4.79 0.05 1 - 253 43 ASN HB3 H 2.88 0.05 1 - 254 43 ASN HB2 H 2.88 0.05 1 - 255 44 LEU H H 8.89 0.05 1 - 256 44 LEU HA H 3.97 0.05 1 - 257 44 LEU HB2 H 1.36 0.05 1 - 258 44 LEU HB3 H 1.36 0.05 1 - 259 44 LEU HG H 1.82 0.05 1 - 260 44 LEU HD1 H 1.00 0.05 1 - 261 44 LEU HD2 H 0.76 0.05 1 - 262 45 LYS H H 7.95 0.05 1 - 263 45 LYS HA H 4.32 0.05 1 - 264 45 LYS HB3 H 1.86 0.05 1 - 265 45 LYS HB2 H 1.86 0.05 1 - 266 45 LYS HG3 H 1.59 0.05 1 - 267 45 LYS HG2 H 1.59 0.05 1 - 268 45 LYS HD3 H 1.70 0.05 1 - 269 45 LYS HD2 H 1.70 0.05 1 - 270 45 LYS HE2 H 2.04 0.05 1 - 271 45 LYS HE3 H 2.04 0.05 1 - 272 46 SER H H 7.60 0.05 1 - 273 46 SER HA H 4.73 0.05 1 - 274 46 SER HB3 H 4.23 0.05 1 - 275 46 SER HB2 H 3.78 0.05 1 - 276 47 ILE H H 9.01 0.05 1 - 277 47 ILE HA H 3.94 0.05 1 - 278 47 ILE HG12 H 1.34 0.05 1 - 279 47 ILE HG13 H 1.34 0.05 1 - 280 47 ILE HB H 1.81 0.05 1 - 281 47 ILE HG2 H 0.94 0.05 1 - 282 47 ILE HD1 H 0.80 0.05 1 - 283 48 MET H H 8.25 0.05 1 - 284 48 MET HA H 4.15 0.05 1 - 285 48 MET HB3 H 2.01 0.05 1 - 286 48 MET HB2 H 2.52 0.05 1 - 287 48 MET HG3 H 2.67 0.05 1 - 288 48 MET HG2 H 2.67 0.05 1 - 289 48 MET HE H 1.88 0.05 1 - 290 49 GLY H H 8.36 0.05 1 - 291 49 GLY HA3 H 4.10 0.05 1 - 292 49 GLY HA2 H 3.89 0.05 1 - 293 50 VAL H H 8.30 0.05 1 - 294 50 VAL HA H 3.42 0.05 1 - 295 50 VAL HB H 1.93 0.05 1 - 296 50 VAL HG1 H 1.02 0.05 1 - 297 50 VAL HG2 H 0.71 0.05 1 - 298 51 MET H H 8.33 0.05 1 - 299 51 MET HA H 4.24 0.05 1 - 300 51 MET HB3 H 2.12 0.05 1 - 301 51 MET HB2 H 1.92 0.05 1 - 302 51 MET HG3 H 2.67 0.05 1 - 303 51 MET HG2 H 2.58 0.05 1 - 304 51 MET HE H 1.90 0.05 1 - 305 52 SER H H 7.85 0.05 1 - 306 52 SER HA H 4.27 0.05 1 - 307 52 SER HB3 H 4.03 0.05 1 - 308 52 SER HB2 H 3.96 0.05 1 - 309 53 LEU H H 7.20 0.05 1 - 310 53 LEU HA H 4.17 0.05 1 - 311 53 LEU HB3 H 1.42 0.05 1 - 312 53 LEU HB2 H 1.47 0.05 1 - 313 53 LEU HG H 1.79 0.05 1 - 314 53 LEU HD1 H 0.86 0.05 1 - 315 53 LEU HD2 H 0.90 0.05 1 - 316 54 GLY H H 7.31 0.05 1 - 317 54 GLY HA2 H 3.85 0.05 1 - 318 54 GLY HA3 H 3.67 0.05 1 - 319 55 VAL H H 8.39 0.05 1 - 320 55 VAL HA H 2.84 0.05 1 - 321 55 VAL HB H 1.61 0.05 1 - 322 55 VAL HG1 H 0.42 0.05 1 - 323 55 VAL HG2 H 0.29 0.05 1 - 324 56 GLY H H 8.03 0.05 1 - 325 56 GLY HA3 H 4.28 0.05 1 - 326 56 GLY HA2 H 3.67 0.05 1 - 327 57 GLN H H 8.69 0.05 1 - 328 57 GLN HA H 3.52 0.05 1 - 329 57 GLN HB3 H 1.95 0.05 1 - 330 57 GLN HB2 H 1.85 0.05 1 - 331 57 GLN HG3 H 2.14 0.05 1 - 332 57 GLN HG2 H 2.14 0.05 1 - 333 58 GLY H H 8.82 0.05 1 - 334 58 GLY HA3 H 3.46 0.05 1 - 335 58 GLY HA2 H 4.12 0.05 1 - 336 59 SER H H 7.09 0.05 1 - 337 59 SER HA H 4.54 0.05 1 - 338 59 SER HB3 H 3.66 0.05 1 - 339 59 SER HB2 H 3.42 0.05 1 - 340 60 ASP H H 8.72 0.05 1 - 341 60 ASP HA H 5.88 0.05 1 - 342 60 ASP HB3 H 2.55 0.05 1 - 343 60 ASP HB2 H 2.73 0.05 1 - 344 61 VAL H H 9.07 0.05 1 - 345 61 VAL HA H 5.38 0.05 1 - 346 61 VAL HB H 2.25 0.05 1 - 347 61 VAL HG1 H 0.82 0.05 1 - 348 61 VAL HG2 H 0.73 0.05 1 - 349 62 THR H H 8.76 0.05 1 - 350 62 THR HA H 5.22 0.05 1 - 351 62 THR HB H 3.91 0.05 1 - 352 62 THR HG2 H 1.01 0.05 1 - 353 63 ILE H H 9.20 0.05 1 - 354 63 ILE HA H 5.22 0.05 1 - 355 63 ILE HG12 H 1.12 0.05 1 - 356 63 ILE HG13 H 0.74 0.05 1 - 357 63 ILE HB H 1.68 0.05 1 - 358 63 ILE HG2 H 0.75 0.05 1 - 359 63 ILE HD1 H 0.53 0.05 1 - 360 64 THR H H 8.68 0.05 1 - 361 64 THR HA H 5.25 0.05 1 - 362 64 THR HB H 4.08 0.05 1 - 363 64 THR HG2 H 1.05 0.05 1 - 364 65 VAL H H 9.07 0.05 1 - 365 65 VAL HA H 4.73 0.05 1 - 366 65 VAL HB H 1.86 0.05 1 - 367 65 VAL HG1 H 0.86 0.05 1 - 368 65 VAL HG2 H 1.56 0.05 1 - 369 66 ASP H H 8.85 0.05 1 - 370 66 ASP HA H 5.47 0.05 1 - 371 66 ASP HB3 H 2.88 0.05 1 - 372 66 ASP HB2 H 2.32 0.05 1 - 373 67 GLY H H 10.10 0.05 1 - 374 67 GLY HA3 H 3.90 0.05 1 - 375 67 GLY HA2 H 3.90 0.05 1 - 376 68 ALA H H 8.85 0.05 1 - 377 68 ALA HA H 4.05 0.05 1 - 378 68 ALA HB H 1.46 0.05 1 - 379 69 ASP H H 7.54 0.05 1 - 380 69 ASP HA H 4.93 0.05 1 - 381 69 ASP HB3 H 2.64 0.05 1 - 382 69 ASP HB2 H 3.42 0.05 1 - 383 70 GLU H H 7.13 0.05 1 - 384 70 GLU HA H 3.90 0.05 1 - 385 70 GLU HB3 H 2.12 0.05 1 - 386 70 GLU HB2 H 2.15 0.05 1 - 387 70 GLU HG3 H 2.43 0.05 1 - 388 70 GLU HG2 H 2.59 0.05 1 - 389 71 ALA H H 8.41 0.05 1 - 390 71 ALA HA H 4.06 0.05 1 - 391 71 ALA HB H 1.40 0.05 1 - 392 72 GLU H H 8.48 0.05 1 - 393 72 GLU HA H 3.90 0.05 1 - 394 72 GLU HB3 H 1.97 0.05 1 - 395 72 GLU HB2 H 2.29 0.05 1 - 396 72 GLU HG3 H 2.11 0.05 1 - 397 72 GLU HG2 H 2.11 0.05 1 - 398 73 GLY H H 8.61 0.05 1 - 399 73 GLY HA3 H 2.22 0.05 1 - 400 73 GLY HA2 H 1.53 0.05 1 - 401 74 MET H H 8.38 0.05 1 - 402 74 MET HA H 3.88 0.05 1 - 403 74 MET HB3 H 2.31 0.05 1 - 404 74 MET HB2 H 2.18 0.05 1 - 405 74 MET HG3 H 2.51 0.05 1 - 406 74 MET HG2 H 2.30 0.05 1 - 407 74 MET HE H 1.88 0.05 1 - 408 75 ALA H H 7.36 0.05 1 - 409 75 ALA HA H 3.94 0.05 1 - 410 75 ALA HB H 1.35 0.05 1 - 411 76 ALA H H 7.78 0.05 1 - 412 76 ALA HA H 4.16 0.05 1 - 413 76 ALA HB H 1.54 0.05 1 - 414 77 ILE H H 8.00 0.05 1 - 415 77 ILE HA H 3.39 0.05 1 - 416 77 ILE HG12 H 0.98 0.05 1 - 417 77 ILE HG13 H 1.52 0.05 1 - 418 77 ILE HB H 2.10 0.05 1 - 419 77 ILE HG2 H 0.56 0.05 1 - 420 77 ILE HD1 H 0.57 0.05 1 - 421 78 VAL H H 8.52 0.05 1 - 422 78 VAL HA H 3.22 0.05 1 - 423 78 VAL HB H 2.12 0.05 1 - 424 78 VAL HG1 H 1.16 0.05 1 - 425 78 VAL HG2 H 0.91 0.05 1 - 426 79 GLU H H 7.73 0.05 1 - 427 79 GLU HA H 4.06 0.05 1 - 428 79 GLU HB3 H 2.18 0.05 1 - 429 79 GLU HB2 H 2.09 0.05 1 - 430 79 GLU HG3 H 3.06 0.05 1 - 431 79 GLU HG2 H 3.06 0.05 1 - 432 80 THR H H 8.19 0.05 1 - 433 80 THR HA H 3.94 0.05 1 - 434 80 THR HB H 4.09 0.05 1 - 435 80 THR HG2 H 0.97 0.05 1 - 436 81 LEU H H 8.46 0.05 1 - 437 81 LEU HA H 3.65 0.05 1 - 438 81 LEU HB3 H 1.77 0.05 1 - 439 81 LEU HB2 H 1.77 0.05 1 - 440 81 LEU HG H 1.38 0.05 1 - 441 81 LEU HD1 H -0.40 0.05 1 - 442 81 LEU HD2 H 0.28 0.05 1 - 443 82 GLN H H 8.16 0.05 1 - 444 82 GLN HA H 4.39 0.05 1 - 445 82 GLN HB3 H 2.28 0.05 1 - 446 82 GLN HB2 H 2.28 0.05 1 - 447 82 GLN HG3 H 2.51 0.05 1 - 448 82 GLN HG2 H 2.51 0.05 1 - 449 83 LYS H H 9.10 0.05 1 - 450 83 LYS HA H 4.01 0.05 1 - 451 83 LYS HB3 H 2.06 0.05 1 - 452 83 LYS HB2 H 1.85 0.05 1 - 453 83 LYS HG3 H 1.65 0.05 1 - 454 83 LYS HG2 H 1.57 0.05 1 - 455 83 LYS HD3 H 1.71 0.05 1 - 456 83 LYS HD2 H 1.71 0.05 1 - 457 83 LYS HE3 H 2.98 0.05 1 - 458 83 LYS HE2 H 2.98 0.05 1 - 459 84 GLU H H 7.78 0.05 1 - 460 84 GLU HA H 4.37 0.05 1 - 461 84 GLU HB3 H 2.03 0.05 1 - 462 84 GLU HB2 H 1.70 0.05 1 - 463 84 GLU HG3 H 2.39 0.05 1 - 464 84 GLU HG2 H 2.27 0.05 1 - 465 85 GLY H H 7.81 0.05 1 - 466 85 GLY HA3 H 3.82 0.05 1 - 467 85 GLY HA2 H 3.83 0.05 1 - 468 86 LEU H H 8.10 0.05 1 - 469 86 LEU HA H 4.16 0.05 1 - 470 86 LEU HB3 H 1.83 0.05 1 - 471 86 LEU HB2 H 1.83 0.05 1 - 472 86 LEU HG H 1.51 0.05 1 - 473 86 LEU HD1 H 0.80 0.05 1 - 474 86 LEU HD2 H 0.66 0.05 1 - 475 87 ALA H H 7.32 0.05 1 - 476 87 ALA HA H 5.05 0.05 1 - 477 87 ALA HB H 1.38 0.05 1 - 478 88 GLU H H 8.59 0.05 1 - 479 88 GLU HA H 4.22 0.05 1 - 480 88 GLU HG2 H 1.95 0.05 1 - 481 88 GLU HG3 H 1.95 0.05 1 - 482 89 GLN H H 8.45 0.05 1 - 483 89 GLN HA H 4.19 0.05 1 - 484 89 GLN HB2 H 2.05 0.05 1 - 485 89 GLN HB3 H 2.02 0.05 1 - 486 89 GLN HG2 H 2.26 0.05 1 - 487 89 GLN HG3 H 2.36 0.05 1 - - stop_ - -save_ - - -####################################### -# Cited references within the entry # -####################################### - -save_ref_2 - _Saveframe_category citation - - _Citation_full -; - -Jia Z, Vandonselaar M, Quail JW, Delbaere LT., Active-centre torsion-angle strain -revealed in 1.6 A-resolution structure of histidine-containing phosphocarrier protein. -Nature. 1993 Jan 7;361(6407):94-7. PMID: 8421502; UI: 93133294 -; - -save_ - - -save_ref_3 - _Saveframe_category citation - - _Citation_full -; - -Hahmann M, Maurer T, Lorenz M, Hengstenberg W, Glaser S, Kalbitzer HR., Structural -studies of histidine-containing phosphocarrier protein from Enterococcus faecalis. Eur -J Biochem. 1998 Feb 15;252(1):51-8. PMID: 9523711; UI: 98181885 -; - -save_ - - -save_ref_4 - _Saveframe_category citation - - _Citation_full -; - -Jia Z, Vandonselaar M, Hengstenberg W, Quail JW, Delbaere LT., The 1.6 A structure of -histidine-containing phosphotransfer protein HPr from Streptococcus faecalis. J Mol -Biol. 1994 Mar 11;236(5):1341-55. PMID: 8126724; UI: 94172632 -; - -save_ - - -save_ref_5 - _Saveframe_category citation - - _Citation_full -; - -GUNTERT, P., MUMENTHALER, C. & WUTHRICH, K. (1997). Torsion angle dynamics for NMR -structure calculation with the new program DYANA. J. Mol. Biol. 273, 283-298. -; - -save_ - diff --git a/train_model/shifts/bmr4786.str.corr b/train_model/shifts/bmr4786.str.corr deleted file mode 100644 index f5a140f..0000000 --- a/train_model/shifts/bmr4786.str.corr +++ /dev/null @@ -1,2167 +0,0 @@ -data_4786 - -#Corrected using PDB structure: 1XRKB -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 7 A HA 5.76 4.62 -#106 F HA 4.66 5.53 -# -#After reference correction, the following residues still -#have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 49 F CA 50.95 56.62 -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -#115 C CB 27.56 33.80 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.04 0.55 0.76 0.06 0.32 0.08 -# -#bmr4786.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr4786.str file): -#HA CA CB CO N HN -#N/A +0.65 +0.65 +0.06 +0.32 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 +/-0.14 +/-0.18 +/-0.15 +/-0.31 +/-0.07 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.829 0.967 0.993 0.783 0.878 0.661 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.167 0.761 0.944 0.771 1.619 0.344 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -1H, 13C, and 15N assignment of a bleomycin resistance protein in its native form - and in a complex with Zn(2+) ligated bleomycin -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Vanbelle Christophe . . - 2 Muhle-Goll Claudia . . - 3 Remy Marie-Helene . . - 4 Masson Jean-Michel . . - 5 Marion Dominique . . - 6 Brutscher Bernhard . . - - stop_ - - _BMRB_accession_number 4786 - _BMRB_flat_file_name bmr4786.str - _Entry_type new - _Submission_date 2000-07-17 - _Accession_date 2000-07-17 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details "Assignment of the backbone and aliphatic chain" - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 559 - '13C chemical shifts' 467 - '15N chemical shifts' 117 - - stop_ - - loop_ - _Related_BMRB_accession_number - _Relationship - - 4785 'BRP' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Letter to the Editor: -1H, 13C, and 15N assignment of a bleomycin resistance protein in its -native form and in a complex with Zn2+ ligated bleomycin -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code . - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Vanbelle Christophe . . - 2 Muhle-Goll Claudia . . - 3 Remy Marie-Helene . . - 4 Masson Jean-Michel . . - 5 Marion Dominique . . - 6 Brutscher Bernhard . . - - stop_ - - _Journal_abbreviation "J. Biomol. NMR" - _Journal_volume 18 - _Journal_issue 2 - _Page_first 177 - _Page_last 178 - _Year 2000 - - loop_ - _Keyword - - "bleomycin resistance" - "DNA cleavage" - "molecular interaction" - "NMR assignment" - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_BRP - _Saveframe_category molecular_system - - _Mol_system_name "Bleomycin resistance protein of S. hindustanus" - _Abbreviation_common BRP - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - 'BRP monomer 1' $Sh_BRP - 'BRP monomer 2' $Sh_BRP - 'BLM 1' $BLM - 'BLM 2' $BLM - 'Zn 1' $ZN_2+ - 'Zn 2' $ZN_2+ - - stop_ - - _System_physical_state native - _System_oligomer_state dimer - _System_paramagnetic no - _System_thiol_state 'all free' - - loop_ - _Magnetic_equivalence_ID - _Magnetically_equivalent_system_component - - 1 'BRP monomer 1' - 1 'BRP monomer 2' - 1 'BLM 1' - 1 'BLM 2' - 1 'Zn 1' - 1 'Zn 2' - - stop_ - - loop_ - _Biological_function - - "Bleomycin resistance by its sequestration" - "Phleomycin resistance by its sequestration" - "Tallysomycin resistance by its sequestration" - - stop_ - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1BYL "A Chain A, Bleomycin Resistance Protein From Streptoalloteichus Hindustanus" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_Sh_BRP - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "S. hindustanus bleomycin resistance protein" - _Name_variant . - _Abbreviation_common "Sh BRP" - _Molecular_mass 13796 - _Mol_thiol_state 'all free' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 124 - _Mol_residue_sequence -; -MAKLTSAVPVLTARDVAGAV -EFWTDRLGFSRDFVEDDFAG -VVRDDVTLFISAVQDQVVPD -NTLAWVWVRGLDELYAEWSE -VVSTNFRDASGPAMTEIGEQ -PWGREFALRDPAGNCVHFVA -EEQD -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 ALA 3 LYS 4 LEU 5 THR - 6 SER 7 ALA 8 VAL 9 PRO 10 VAL - 11 LEU 12 THR 13 ALA 14 ARG 15 ASP - 16 VAL 17 ALA 18 GLY 19 ALA 20 VAL - 21 GLU 22 PHE 23 TRP 24 THR 25 ASP - 26 ARG 27 LEU 28 GLY 29 PHE 30 SER - 31 ARG 32 ASP 33 PHE 34 VAL 35 GLU - 36 ASP 37 ASP 38 PHE 39 ALA 40 GLY - 41 VAL 42 VAL 43 ARG 44 ASP 45 ASP - 46 VAL 47 THR 48 LEU 49 PHE 50 ILE - 51 SER 52 ALA 53 VAL 54 GLN 55 ASP - 56 GLN 57 VAL 58 VAL 59 PRO 60 ASP - 61 ASN 62 THR 63 LEU 64 ALA 65 TRP - 66 VAL 67 TRP 68 VAL 69 ARG 70 GLY - 71 LEU 72 ASP 73 GLU 74 LEU 75 TYR - 76 ALA 77 GLU 78 TRP 79 SER 80 GLU - 81 VAL 82 VAL 83 SER 84 THR 85 ASN - 86 PHE 87 ARG 88 ASP 89 ALA 90 SER - 91 GLY 92 PRO 93 ALA 94 MET 95 THR - 96 GLU 97 ILE 98 GLY 99 GLU 100 GLN - 101 PRO 102 TRP 103 GLY 104 ARG 105 GLU - 106 PHE 107 ALA 108 LEU 109 ARG 110 ASP - 111 PRO 112 ALA 113 GLY 114 ASN 115 CYS - 116 VAL 117 HIS 118 PHE 119 VAL 120 ALA - 121 GLU 122 GLU 123 GLN 124 ASP - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-24 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1BYL "A Chain A, Bleomycin Resistance Protein FromStreptoalloteichus Hindustanus" 99.20 125 100 100 7e-68 - DBJ BAC41730.1 "bleomycin resistance [Retroviral vectorpCX4bleo]" 100.00 124 100 100 7e-68 - EMBL CAA37050.1 "unnamed protein product[Streptoalloteichus hindustanus]" 100.00 124 100 100 7e-68 - EMBL CAA83658.1 "phleomycin binding protein [syntheticconstruct]" 100.00 124 100 100 7e-68 - EMBL CAD21454.1 "BlEomycin resistance protein[Trypanosoma brucei]" 100.00 124 100 100 7e-68 - GenBank AAA72449.1 "phleomycin/zeocin binding protein [Cloningvector pZEO]" 100.00 124 100 100 7e-68 - GenBank AAA72451.1 "phleomycin/zeocin binding protein [Cloningvector pZEO]" 100.00 124 100 100 7e-68 - GenBank AAA93509.1 "thymidine kinase:phleomycin/zeocinresistance fusion protein" 26.11 475 100 100 7e-68 - GenBank AAA93511.1 "thymidine:thymidylate kinase:zeocinresistance fusion protein" 22.14 560 100 100 7e-68 - GenBank AAA73162.1 "synthetic fusion protein" 10.79 1149 100 100 7e-68 - PIR S10304 "ble protein - Streptoalloteichus hindustanus" 100.00 124 100 100 7e-68 - SWISS-PROT P17493 "BLE_STRHI Bleomycin resistance protein (BRP)(Phleomycin resistance protein)" 100.00 124 100 100 7e-68 - - stop_ - -save_ - - - ############# - # Ligands # - ############# - -save_ZN_2+ - _Saveframe_category ligand - - _Mol_type non-polymer - _Name_common 'ZINC (II) ION' - _Abbreviation_common Zn - _Name_IUPAC . - _BMRB_code ZN_2+ - _PDB_code ZN - _Mol_empirical_formula Zn1 - _Mol_charge 2+ - _Mol_paramagnetic no - _Mol_aromatic no - _Details . - - loop_ - _Atom_name - _PDB_atom_name - _Atom_type - _Atom_chirality - _Atom_charge - _Atom_oxidation_number - _Atom_unpaired_electrons - - ZN ZN ZN ? 2 ? ? - - stop_ - -save_ - - -save_BLM - _Saveframe_category ligand - - _Mol_type non-polymer - _Name_common 'BLEOMYCIN A2' - _Abbreviation_common BLM - _Name_IUPAC . - _BMRB_code BLM - _PDB_code BLM - _Mol_empirical_formula 'C55 H85 N17 O21 S3' - _Mol_charge 0 - _Mol_paramagnetic no - _Mol_aromatic yes - _Details . - - loop_ - _Synonym - - N1-[3-(DIMETHYLSULFONIO)-PROPYL]BLEOMYCINAMIDE - - stop_ - - loop_ - _Atom_name - _PDB_atom_name - _Atom_type - _Atom_chirality - _Atom_charge - _Atom_oxidation_number - _Atom_unpaired_electrons - - NA NA N ? 0 ? ? - C2 C2 C ? 0 ? ? - C1 C1 C ? 0 ? ? - O1 O1 O ? 0 ? ? - NC NC N ? 0 ? ? - C3 C3 C ? 0 ? ? - NB NB N ? 0 ? ? - ND ND N ? 0 ? ? - C5 C5 C ? 0 ? ? - C4 C4 C ? 0 ? ? - O4 O4 O ? 0 ? ? - C8 C8 C ? 0 ? ? - C9 C9 C ? 0 ? ? - C10 C10 C ? 0 ? ? - NG NG N ? 0 ? ? - C7 C7 C ? 0 ? ? - NE NE N ? 0 ? ? - C6 C6 C ? 0 ? ? - NF NF N ? 0 ? ? - CA CA C ? 0 ? ? - C12 C12 C ? 0 ? ? - O12 O12 O ? 0 ? ? - NH NH N ? 0 ? ? - C13 C13 C ? 0 ? ? - C30 C30 C ? 0 ? ? - O30 O30 O ? 0 ? ? - C14 C14 C ? 0 ? ? - C27 C27 C ? 0 ? ? - OH1 OH1 O ? 0 ? ? - NJ NJ N ? 0 ? ? - C28 C28 C ? 0 ? ? - C29 C29 C ? 0 ? ? - NI NI N ? 0 ? ? - NK NK N ? 0 ? ? - C34 C34 C ? 0 ? ? - C36 C36 C ? 0 ? ? - O36 O36 O ? 0 ? ? - OH2 OH2 O ? 0 ? ? - C31 C31 C ? 0 ? ? - CB CB C ? 0 ? ? - C33 C33 C ? 0 ? ? - CC CC C ? 0 ? ? - NL NL N ? 0 ? ? - C37 C37 C ? 0 ? ? - C40 C40 C ? 0 ? ? - O40 O40 O ? 0 ? ? - C38 C38 C ? 0 ? ? - OH3 OH3 O ? 0 ? ? - CD CD C ? 0 ? ? - NM NM N ? 0 ? ? - C42 C42 C ? 0 ? ? - C49 C49 C ? 0 ? ? - O49 O49 O ? 0 ? ? - C43 C43 C ? 0 ? ? - C41 C41 C ? 0 ? ? - S43 S43 S ? 0 ? ? - C44 C44 C ? 0 ? ? - C45 C45 C ? 0 ? ? - NN NN N ? 0 ? ? - C47 C47 C ? 0 ? ? - C48 C48 C ? 0 ? ? - NO NO N ? 0 ? ? - C46 C46 C ? 0 ? ? - S46 S46 S ? 0 ? ? - NP NP N ? 0 ? ? - C50 C50 C ? 0 ? ? - C51 C51 C ? 0 ? ? - C52 C52 C ? 0 ? ? - S53 S53 S ? 0 ? ? - C55 C55 C ? 0 ? ? - C54 C54 C ? 0 ? ? - O59 O59 O ? 0 ? ? - O58 O58 O ? 0 ? ? - C61 C61 C ? 0 ? ? - O61 O61 O ? 0 ? ? - O56 O56 O ? 0 ? ? - C60 C60 C ? 0 ? ? - O62 O62 O ? 0 ? ? - C63 C63 C ? 0 ? ? - C57 C57 C ? 0 ? ? - C58 C58 C ? 0 ? ? - C59 C59 C ? 0 ? ? - C69 C69 C ? 0 ? ? - C68 C68 C ? 0 ? ? - C67 C67 C ? 0 ? ? - C65 C65 C ? 0 ? ? - O64 O64 O ? 0 ? ? - C64 C64 C ? 0 ? ? - O68 O68 O ? 0 ? ? - O67 O67 O ? 0 ? ? - O69 O69 O ? 0 ? ? - NQ NQ N ? 0 ? ? - C70 C70 C ? 0 ? ? - O70 O70 O ? 0 ? ? - O66 O66 O ? 0 ? ? - C66 C66 C ? 0 ? ? - HA2 HA2 H ? 0 ? ? - HA1 HA1 H ? 0 ? ? - H2 H2 H ? 0 ? ? - HNC HNC H ? 0 ? ? - H3E H3E H ? 0 ? ? - H3X H3X H ? 0 ? ? - HB1 HB1 H ? 0 ? ? - HB2 HB2 H ? 0 ? ? - HD2 HD2 H ? 0 ? ? - HD1 HD1 H ? 0 ? ? - H5E H5E H ? 0 ? ? - H5X H5X H ? 0 ? ? - H6 H6 H ? 0 ? ? - HF2 HF2 H ? 0 ? ? - HF1 HF1 H ? 0 ? ? - HAA HAA H ? 0 ? ? - HAB HAB H ? 0 ? ? - HAC HAC H ? 0 ? ? - H13 H13 H ? 0 ? ? - H14 H14 H ? 0 ? ? - H28 H28 H ? 0 ? ? - H29 H29 H ? 0 ? ? - HNI HNI H ? 0 ? ? - HNK HNK H ? 0 ? ? - H34 H34 H ? 0 ? ? - HO2 HO2 H ? 0 ? ? - H31 H31 H ? 0 ? ? - HBA HBA H ? 0 ? ? - HBB HBB H ? 0 ? ? - HBC HBC H ? 0 ? ? - H33 H33 H ? 0 ? ? - HCB HCB H ? 0 ? ? - HCC HCC H ? 0 ? ? - HCA HCA H ? 0 ? ? - HNL HNL H ? 0 ? ? - H37 H37 H ? 0 ? ? - H38 H38 H ? 0 ? ? - HO3 HO3 H ? 0 ? ? - HDB HDB H ? 0 ? ? - HDC HDC H ? 0 ? ? - HDA HDA H ? 0 ? ? - HNM HNM H ? 0 ? ? - H2E H2E H ? 0 ? ? - H2X H2X H ? 0 ? ? - H1E H1E H ? 0 ? ? - H1X H1X H ? 0 ? ? - H44 H44 H ? 0 ? ? - H47 H47 H ? 0 ? ? - HNP HNP H ? 0 ? ? - 1H50 1H50 H ? 0 ? ? - 2H50 2H50 H ? 0 ? ? - 1H51 1H51 H ? 0 ? ? - 2H51 2H51 H ? 0 ? ? - 1H52 1H52 H ? 0 ? ? - 2H52 2H52 H ? 0 ? ? - 1H55 1H55 H ? 0 ? ? - 2H55 2H55 H ? 0 ? ? - 3H55 3H55 H ? 0 ? ? - 1H54 1H54 H ? 0 ? ? - 2H54 2H54 H ? 0 ? ? - 3H54 3H54 H ? 0 ? ? - HO59 HO59 H ? 0 ? ? - HO58 HO58 H ? 0 ? ? - 1H61 1H61 H ? 0 ? ? - 2H61 2H61 H ? 0 ? ? - HO61 HO61 H ? 0 ? ? - H60 H60 H ? 0 ? ? - H63 H63 H ? 0 ? ? - H57 H57 H ? 0 ? ? - H58 H58 H ? 0 ? ? - H59 H59 H ? 0 ? ? - H69 H69 H ? 0 ? ? - H68 H68 H ? 0 ? ? - H67 H67 H ? 0 ? ? - H65 H65 H ? 0 ? ? - H64 H64 H ? 0 ? ? - HO67 HO67 H ? 0 ? ? - HO69 HO69 H ? 0 ? ? - 1HNQ 1HNQ H ? 0 ? ? - 2HNQ 2HNQ H ? 0 ? ? - HO66 HO66 H ? 0 ? ? - 1H66 1H66 H ? 0 ? ? - 2H66 2H66 H ? 0 ? ? - H53 H53 H ? 0 ? ? - HNH HNH H ? 0 ? ? - - stop_ - - loop_ - _Bond_order - _Bond_atom_one_atom_name - _Bond_atom_two_atom_name - _PDB_bond_atom_one_atom_name - _PDB_bond_atom_two_atom_name - - SING NA C1 NA C1 - SING NA HA2 NA HA2 - SING NA HA1 NA HA1 - SING C2 C1 C2 C1 - SING C2 H2 C2 H2 - SING C2 C3 C2 C3 - SING C2 NB C2 NB - DOUB C1 O1 C1 O1 - SING NC HNC NC HNC - SING NC C3 NC C3 - SING NC C6 NC C6 - SING C3 H3E C3 H3E - SING C3 H3X C3 H3X - SING NB HB1 NB HB1 - SING NB HB2 NB HB2 - SING ND C4 ND C4 - SING ND HD2 ND HD2 - SING ND HD1 ND HD1 - SING C5 C4 C5 C4 - SING C5 C6 C5 C6 - SING C5 H5E C5 H5E - SING C5 H5X C5 H5X - DOUB C4 O4 C4 O4 - DOUB C8 C9 C8 C9 - SING C8 NE C8 NE - SING C8 NF C8 NF - SING C9 C10 C9 C10 - SING C9 CA C9 CA - DOUB C10 NG C10 NG - SING C10 C12 C10 C12 - SING NG C7 NG C7 - DOUB C7 NE C7 NE - SING C7 C6 C7 C6 - SING C6 H6 C6 H6 - SING NF HF2 NF HF2 - SING NF HF1 NF HF1 - SING CA HAA CA HAA - SING CA HAB CA HAB - SING CA HAC CA HAC - DOUB C12 O12 C12 O12 - SING C12 NH C12 NH - SING NH C13 NH C13 - SING NH HNH NH HNH - SING C13 C30 C13 C30 - SING C13 C14 C13 C14 - SING C13 H13 C13 H13 - DOUB C30 O30 C30 O30 - SING C30 NK C30 NK - SING C14 C27 C14 C27 - SING C14 OH1 C14 OH1 - SING C14 H14 C14 H14 - SING C27 NJ C27 NJ - DOUB C27 C28 C27 C28 - SING OH1 C63 OH1 C63 - DOUB NJ C29 NJ C29 - SING C28 NI C28 NI - SING C28 H28 C28 H28 - SING C29 NI C29 NI - SING C29 H29 C29 H29 - SING NI HNI NI HNI - SING NK C31 NK C31 - SING NK HNK NK HNK - SING C34 C36 C34 C36 - SING C34 H34 C34 H34 - SING C34 C33 C34 C33 - SING C34 CC C34 CC - DOUB C36 O36 C36 O36 - SING C36 NL C36 NL - SING OH2 HO2 OH2 HO2 - SING OH2 C33 OH2 C33 - SING C31 CB C31 CB - SING C31 H31 C31 H31 - SING C31 C33 C31 C33 - SING CB HBA CB HBA - SING CB HBB CB HBB - SING CB HBC CB HBC - SING C33 H33 C33 H33 - SING CC HCB CC HCB - SING CC HCC CC HCC - SING CC HCA CC HCA - SING NL C37 NL C37 - SING NL HNL NL HNL - SING C37 C40 C37 C40 - SING C37 C38 C37 C38 - SING C37 H37 C37 H37 - DOUB C40 O40 C40 O40 - SING C40 NM C40 NM - SING C38 OH3 C38 OH3 - SING C38 CD C38 CD - SING C38 H38 C38 H38 - SING OH3 HO3 OH3 HO3 - SING CD HDB CD HDB - SING CD HDC CD HDC - SING CD HDA CD HDA - SING NM C41 NM C41 - SING NM HNM NM HNM - SING C42 C43 C42 C43 - SING C42 C41 C42 C41 - SING C42 H2E C42 H2E - SING C42 H2X C42 H2X - DOUB C49 O49 C49 O49 - SING C49 C48 C49 C48 - SING C49 NP C49 NP - SING C43 S43 C43 S43 - DOUB C43 NN C43 NN - SING C41 H1E C41 H1E - SING C41 H1X C41 H1X - SING S43 C44 S43 C44 - DOUB C44 C45 C44 C45 - SING C44 H44 C44 H44 - SING C45 NN C45 NN - SING C45 C46 C45 C46 - DOUB C47 C48 C47 C48 - SING C47 S46 C47 S46 - SING C47 H47 C47 H47 - SING C48 NO C48 NO - DOUB NO C46 NO C46 - SING C46 S46 C46 S46 - SING NP C50 NP C50 - SING NP HNP NP HNP - SING C50 C51 C50 C51 - SING C50 1H50 C50 1H50 - SING C50 2H50 C50 2H50 - SING C51 C52 C51 C52 - SING C51 1H51 C51 1H51 - SING C51 2H51 C51 2H51 - SING C52 S53 C52 S53 - SING C52 1H52 C52 1H52 - SING C52 2H52 C52 2H52 - SING S53 C55 S53 C55 - SING S53 C54 S53 C54 - SING S53 H53 S53 H53 - SING C55 1H55 C55 1H55 - SING C55 2H55 C55 2H55 - SING C55 3H55 C55 3H55 - SING C54 1H54 C54 1H54 - SING C54 2H54 C54 2H54 - SING C54 3H54 C54 3H54 - SING O59 C59 O59 C59 - SING O59 HO59 O59 HO59 - SING O58 C58 O58 C58 - SING O58 HO58 O58 HO58 - SING C61 O61 C61 O61 - SING C61 C60 C61 C60 - SING C61 1H61 C61 1H61 - SING C61 2H61 C61 2H61 - SING O61 HO61 O61 HO61 - SING O56 C57 O56 C57 - SING O56 C64 O56 C64 - SING C60 O62 C60 O62 - SING C60 C59 C60 C59 - SING C60 H60 C60 H60 - SING O62 C63 O62 C63 - SING C63 C57 C63 C57 - SING C63 H63 C63 H63 - SING C57 C58 C57 C58 - SING C57 H57 C57 H57 - SING C58 C59 C58 C59 - SING C58 H58 C58 H58 - SING C59 H59 C59 H59 - SING C69 C68 C69 C68 - SING C69 C64 C69 C64 - SING C69 O69 C69 O69 - SING C69 H69 C69 H69 - SING C68 C67 C68 C67 - SING C68 O68 C68 O68 - SING C68 H68 C68 H68 - SING C67 C65 C67 C65 - SING C67 O67 C67 O67 - SING C67 H67 C67 H67 - SING C65 O64 C65 O64 - SING C65 C66 C65 C66 - SING C65 H65 C65 H65 - SING O64 C64 O64 C64 - SING C64 H64 C64 H64 - SING O68 C70 O68 C70 - SING O67 HO67 O67 HO67 - SING O69 HO69 O69 HO69 - SING NQ C70 NQ C70 - SING NQ 1HNQ NQ 1HNQ - SING NQ 2HNQ NQ 2HNQ - DOUB C70 O70 C70 O70 - SING O66 C66 O66 C66 - SING O66 HO66 O66 HO66 - SING C66 1H66 C66 1H66 - SING C66 2H66 C66 2H66 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $Sh_BRP . 2017 Bacteria . Streptoalloteichus hindustanus - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $Sh_BRP 'recombinant technology' . . . . . - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $Sh_BRP 1 mM "[U-99% 15N]" - $BLM 1.1 mM . - - stop_ - -save_ - - -save_sample_2 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $Sh_BRP 1 mM "[U-98% 13C; U-99% 15N]" - $BLM 1.1 mM . - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_FELIX - _Saveframe_category software - - _Name FELIX - _Version 97 - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model INOVA - _Field_strength 800 - -save_ - - -save_NMR_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model INOVA - _Field_strength 600 - -save_ - - -####################### -# Sample conditions # -####################### - -save_Cond_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH* 6.5 0.1 n/a - temperature 313 1 K - 'ionic strength' 0.1 . M - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.0 internal direct . . . . - DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 - DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_BRP_COMP - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $Cond_1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name "BRP monomer 1" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 MET HA H 4.50 0.1 1 - 2 1 MET HB2 H 2.00 0.1 2 - 3 1 MET HB3 H 1.90 0.1 2 - 4 1 MET HG2 H 2.50 0.1 2 - 5 1 MET C C 175.56 0.1 1 - 6 1 MET CA C 54.75 0.1 1 - 7 1 MET CB C 33.75 0.2 1 - 8 1 MET CG C 31.45 0.2 1 - 9 2 ALA H H 8.26 0.05 1 - 10 2 ALA HA H 4.90 0.1 1 - 11 2 ALA HB H 1.20 0.1 1 - 12 2 ALA C C 177.36 0.1 1 - 13 2 ALA CA C 51.45 0.1 1 - 14 2 ALA CB C 20.95 0.2 1 - 15 2 ALA N N 124.82 0.1 1 - 16 3 LYS H H 8.72 0.05 1 - 17 3 LYS HA H 4.80 0.1 1 - 18 3 LYS HB2 H 1.70 0.1 2 - 19 3 LYS HG2 H 1.30 0.1 2 - 20 3 LYS HG3 H 1.10 0.1 2 - 21 3 LYS HD2 H 1.60 0.1 2 - 22 3 LYS HE2 H 2.90 0.1 2 - 23 3 LYS CA C 54.75 0.1 1 - 24 3 LYS CB C 36.45 0.2 1 - 25 3 LYS CG C 25.15 0.2 1 - 26 3 LYS CD C 29.25 0.2 1 - 27 3 LYS CE C 42.05 0.2 1 - 28 3 LYS N N 121.02 0.1 1 - 29 4 LEU HA H 5.00 0.1 1 - 30 4 LEU HB2 H 1.70 0.1 2 - 31 4 LEU HG H 1.10 0.1 2 - 32 4 LEU HD1 H 2.00 0.1 2 - 33 4 LEU HD2 H 1.90 0.1 2 - 34 4 LEU C C 177.46 0.1 1 - 35 4 LEU CA C 56.15 0.1 1 - 36 4 LEU CB C 40.45 0.2 1 - 37 4 LEU CG C 26.55 0.2 1 - 38 4 LEU CD1 C 29.65 0.2 1 - 39 4 LEU CD2 C 29.65 0.2 1 - 40 5 THR H H 9.00 0.05 1 - 41 5 THR HA H 4.60 0.1 1 - 42 5 THR HB H 4.30 0.1 2 - 43 5 THR HG2 H 1.20 0.1 1 - 44 5 THR C C 175.76 0.1 1 - 45 5 THR CA C 63.35 0.1 1 - 46 5 THR CB C 68.95 0.2 1 - 47 5 THR CG2 C 22.75 0.2 1 - 48 5 THR N N 115.62 0.1 1 - 49 6 SER H H 7.61 0.05 1 - 50 6 SER HA H 4.70 0.1 1 - 51 6 SER HB2 H 3.90 0.1 2 - 52 6 SER C C 172.06 0.1 1 - 53 6 SER CA C 58.65 0.1 1 - 54 6 SER CB C 64.35 0.2 1 - 55 6 SER N N 114.52 0.1 1 - 56 7 ALA H H 8.65 0.05 1 - 57 7 ALA HA H 5.80 0.1 1 - 58 7 ALA HB H 1.60 0.1 1 - 59 7 ALA C C 175.86 0.1 1 - 60 7 ALA CA C 50.95 0.1 1 - 61 7 ALA CB C 23.85 0.2 1 - 62 7 ALA N N 123.42 0.1 1 - 63 8 VAL H H 9.61 0.05 1 - 64 8 VAL HA H 4.50 0.1 1 - 65 8 VAL HB H 1.80 0.1 2 - 66 8 VAL HG1 H 0.60 0.1 2 - 67 8 VAL HG2 H -0.20 0.1 2 - 68 8 VAL CA C 59.65 0.1 1 - 69 8 VAL CB C 35.85 0.2 1 - 70 8 VAL CG1 C 22.15 0.2 1 - 71 8 VAL CG2 C 19.15 0.2 1 - 72 8 VAL N N 122.02 0.1 1 - 73 9 PRO HA H 4.80 0.1 1 - 74 9 PRO HB2 H 2.90 0.1 2 - 75 9 PRO HB3 H 1.70 0.1 2 - 76 9 PRO HG2 H 1.60 0.1 2 - 77 9 PRO HD2 H 4.10 0.1 2 - 78 9 PRO HD3 H 3.80 0.1 2 - 79 9 PRO C C 174.56 0.1 1 - 80 9 PRO CA C 61.35 0.1 1 - 81 9 PRO CB C 33.25 0.2 1 - 82 9 PRO CG C 27.55 0.2 1 - 83 9 PRO CD C 51.65 0.2 1 - 84 10 VAL H H 8.90 0.05 1 - 85 10 VAL HA H 4.50 0.1 1 - 86 10 VAL HB H 2.40 0.1 2 - 87 10 VAL HG1 H 1.40 0.1 2 - 88 10 VAL HG2 H 1.00 0.1 2 - 89 10 VAL C C 176.36 0.1 1 - 90 10 VAL CA C 60.25 0.1 1 - 91 10 VAL CB C 31.25 0.2 1 - 92 10 VAL CG1 C 22.25 0.2 1 - 93 10 VAL CG2 C 22.25 0.2 1 - 94 10 VAL N N 122.42 0.1 1 - 95 11 LEU H H 8.86 0.05 1 - 96 11 LEU HA H 4.30 0.1 1 - 97 11 LEU HB2 H 1.50 0.1 2 - 98 11 LEU HG H 1.40 0.1 2 - 99 11 LEU HD1 H 0.50 0.1 2 - 100 11 LEU HD2 H 0.20 0.1 2 - 101 11 LEU C C 176.56 0.1 1 - 102 11 LEU CA C 53.95 0.1 1 - 103 11 LEU CB C 40.75 0.2 1 - 104 11 LEU CG C 27.25 0.2 1 - 105 11 LEU CD1 C 21.35 0.2 1 - 106 11 LEU CD2 C 24.65 0.2 1 - 107 11 LEU N N 126.62 0.1 1 - 108 12 THR H H 9.06 0.05 1 - 109 12 THR HA H 5.50 0.1 1 - 110 12 THR HB H 4.00 0.1 2 - 111 12 THR HG2 H 1.20 0.1 1 - 112 12 THR C C 175.66 0.1 1 - 113 12 THR CA C 59.55 0.1 1 - 114 12 THR CB C 72.15 0.2 1 - 115 12 THR CG2 C 22.95 0.2 1 - 116 12 THR N N 108.62 0.1 1 - 117 13 ALA H H 8.22 0.05 1 - 118 13 ALA HA H 4.40 0.1 1 - 119 13 ALA HB H 0.90 0.1 1 - 120 13 ALA C C 176.66 0.1 1 - 121 13 ALA CA C 52.05 0.1 1 - 122 13 ALA CB C 22.15 0.2 1 - 123 13 ALA N N 117.22 0.1 1 - 124 14 ARG H H 8.04 0.05 1 - 125 14 ARG HA H 4.80 0.1 1 - 126 14 ARG HB2 H 1.90 0.1 2 - 127 14 ARG HG2 H 1.50 0.1 2 - 128 14 ARG HD2 H 3.20 0.1 1 - 129 14 ARG HD3 H 3.20 0.1 1 - 130 14 ARG C C 177.46 0.1 1 - 131 14 ARG CA C 57.85 0.1 1 - 132 14 ARG CB C 29.55 0.2 1 - 133 14 ARG CG C 28.45 0.2 1 - 134 14 ARG CD C 43.35 0.2 1 - 135 14 ARG N N 120.22 0.1 1 - 136 15 ASP H H 8.02 0.05 1 - 137 15 ASP HA H 4.90 0.1 1 - 138 15 ASP HB2 H 2.80 0.1 2 - 139 15 ASP HB3 H 2.50 0.1 2 - 140 15 ASP C C 176.46 0.1 1 - 141 15 ASP CA C 51.55 0.1 1 - 142 15 ASP CB C 40.45 0.2 1 - 143 15 ASP N N 119.02 0.1 1 - 144 16 VAL H H 8.77 0.05 1 - 145 16 VAL HA H 3.10 0.1 1 - 146 16 VAL HB H 2.00 0.1 2 - 147 16 VAL HG1 H 0.80 0.1 2 - 148 16 VAL HG2 H 0.50 0.1 2 - 149 16 VAL C C 177.16 0.1 1 - 150 16 VAL CA C 66.95 0.1 1 - 151 16 VAL CB C 31.55 0.2 1 - 152 16 VAL CG1 C 23.35 0.2 1 - 153 16 VAL CG2 C 20.65 0.2 1 - 154 16 VAL N N 127.52 0.1 1 - 155 17 ALA H H 8.13 0.05 1 - 156 17 ALA HA H 3.80 0.1 1 - 157 17 ALA HB H 1.40 0.1 1 - 158 17 ALA C C 181.36 0.1 1 - 159 17 ALA CA C 55.65 0.1 1 - 160 17 ALA CB C 17.65 0.2 1 - 161 17 ALA N N 123.02 0.1 1 - 162 18 GLY H H 8.36 0.05 1 - 163 18 GLY HA2 H 3.90 0.1 1 - 164 18 GLY HA3 H 3.70 0.1 1 - 165 18 GLY C C 176.96 0.1 1 - 166 18 GLY CA C 46.85 0.1 1 - 167 18 GLY N N 106.72 0.1 1 - 168 19 ALA H H 7.57 0.05 1 - 169 19 ALA HA H 4.20 0.1 1 - 170 19 ALA HB H 1.50 0.1 1 - 171 19 ALA C C 179.56 0.1 1 - 172 19 ALA CA C 55.45 0.1 1 - 173 19 ALA CB C 17.65 0.2 1 - 174 19 ALA N N 126.52 0.1 1 - 175 20 VAL H H 8.69 0.05 1 - 176 20 VAL HA H 3.20 0.1 1 - 177 20 VAL HB H 2.00 0.1 2 - 178 20 VAL HG1 H 0.80 0.1 2 - 179 20 VAL HG2 H 0.50 0.1 2 - 180 20 VAL C C 179.46 0.1 1 - 181 20 VAL CA C 67.05 0.1 1 - 182 20 VAL CB C 31.15 0.2 1 - 183 20 VAL CG1 C 24.55 0.2 1 - 184 20 VAL CG2 C 21.15 0.2 1 - 185 20 VAL N N 119.32 0.1 1 - 186 21 GLU H H 8.15 0.05 1 - 187 21 GLU HA H 3.80 0.1 1 - 188 21 GLU HB2 H 2.10 0.1 2 - 189 21 GLU HG2 H 2.40 0.1 2 - 190 21 GLU HG3 H 2.20 0.1 2 - 191 21 GLU C C 177.06 0.1 1 - 192 21 GLU CA C 59.65 0.1 1 - 193 21 GLU CB C 29.15 0.2 1 - 194 21 GLU CG C 35.85 0.2 1 - 195 21 GLU N N 121.62 0.1 1 - 196 22 PHE H H 7.44 0.05 1 - 197 22 PHE HA H 4.10 0.1 1 - 198 22 PHE HB2 H 3.10 0.1 2 - 199 22 PHE HB3 H 3.00 0.1 2 - 200 22 PHE C C 176.96 0.1 1 - 201 22 PHE CA C 61.45 0.1 1 - 202 22 PHE CB C 39.05 0.2 1 - 203 22 PHE N N 118.32 0.1 1 - 204 23 TRP H H 8.24 0.05 1 - 205 23 TRP HA H 3.30 0.1 1 - 206 23 TRP HB2 H 2.80 0.1 2 - 207 23 TRP HB3 H 2.70 0.1 2 - 208 23 TRP C C 176.46 0.1 1 - 209 23 TRP CA C 61.95 0.1 1 - 210 23 TRP CB C 28.35 0.2 1 - 211 23 TRP N N 119.32 0.1 1 - 212 24 THR H H 7.95 0.05 1 - 213 24 THR HA H 5.00 0.1 1 - 214 24 THR HB H 4.10 0.1 2 - 215 24 THR HG2 H 1.00 0.1 1 - 216 24 THR C C 176.06 0.1 1 - 217 24 THR CA C 60.75 0.1 1 - 218 24 THR CB C 68.85 0.2 1 - 219 24 THR CG2 C 21.85 0.2 1 - 220 24 THR N N 106.72 0.1 1 - 221 25 ASP H H 8.48 0.05 1 - 222 25 ASP HA H 4.40 0.1 1 - 223 25 ASP HB2 H 2.90 0.1 2 - 224 25 ASP HB3 H 2.60 0.1 2 - 225 25 ASP C C 177.76 0.1 1 - 226 25 ASP CA C 56.95 0.1 1 - 227 25 ASP CB C 40.45 0.2 1 - 228 25 ASP N N 124.32 0.1 1 - 229 26 ARG H H 7.30 0.05 1 - 230 26 ARG HA H 4.40 0.1 1 - 231 26 ARG HB2 H 1.10 0.1 2 - 232 26 ARG HG2 H 1.50 0.1 2 - 233 26 ARG HG3 H 1.40 0.1 2 - 234 26 ARG HD2 H 3.00 0.1 2 - 235 26 ARG HD3 H 3.10 0.1 2 - 236 26 ARG C C 177.46 0.1 1 - 237 26 ARG CA C 56.85 0.1 1 - 238 26 ARG CB C 28.85 0.2 1 - 239 26 ARG CG C 26.55 0.2 1 - 240 26 ARG CD C 42.65 0.2 1 - 241 26 ARG N N 114.52 0.1 1 - 242 27 LEU H H 6.53 0.05 1 - 243 27 LEU HA H 3.90 0.1 1 - 244 27 LEU HB2 H 1.80 0.1 2 - 245 27 LEU HB3 H 1.20 0.1 2 - 246 27 LEU HG H -0.30 0.1 2 - 247 27 LEU HD1 H -1.00 0.1 2 - 248 27 LEU HD2 H -1.40 0.1 2 - 249 27 LEU C C 178.96 0.1 1 - 250 27 LEU CA C 55.05 0.1 1 - 251 27 LEU CB C 39.05 0.2 1 - 252 27 LEU CG C 24.85 0.2 1 - 253 27 LEU CD1 C 25.45 0.2 1 - 254 27 LEU CD2 C 18.75 0.2 1 - 255 27 LEU N N 112.72 0.1 1 - 256 28 GLY H H 7.52 0.05 1 - 257 28 GLY HA2 H 4.20 0.1 1 - 258 28 GLY HA3 H 4.00 0.1 1 - 259 28 GLY C C 176.96 0.1 1 - 260 28 GLY CA C 46.85 0.1 1 - 261 28 GLY N N 105.92 0.1 1 - 262 29 PHE H H 8.93 0.05 1 - 263 29 PHE HA H 4.60 0.1 1 - 264 29 PHE HB2 H 2.80 0.1 2 - 265 29 PHE HB3 H 3.20 0.1 2 - 266 29 PHE C C 175.36 0.1 1 - 267 29 PHE CA C 57.95 0.1 1 - 268 29 PHE CB C 38.35 0.2 1 - 269 29 PHE N N 121.42 0.1 1 - 270 30 SER H H 9.89 0.05 1 - 271 30 SER HA H 4.80 0.1 1 - 272 30 SER HB2 H 3.80 0.1 2 - 273 30 SER HB3 H 3.90 0.1 2 - 274 30 SER C C 175.26 0.1 1 - 275 30 SER CA C 57.35 0.1 1 - 276 30 SER CB C 64.35 0.2 1 - 277 30 SER N N 115.62 0.1 1 - 278 31 ARG H H 8.90 0.05 1 - 279 31 ARG HA H 4.00 0.1 1 - 280 31 ARG HB2 H 1.60 0.1 2 - 281 31 ARG HG2 H 1.70 0.1 2 - 282 31 ARG HG3 H 1.20 0.1 2 - 283 31 ARG HD2 H 3.10 0.1 2 - 284 31 ARG C C 175.06 0.1 1 - 285 31 ARG CA C 56.95 0.1 1 - 286 31 ARG CB C 30.15 0.2 1 - 287 31 ARG CG C 28.35 0.2 1 - 288 31 ARG CD C 43.35 0.2 1 - 289 31 ARG N N 123.72 0.1 1 - 290 32 ASP H H 8.64 0.05 1 - 291 32 ASP HA H 3.90 0.1 1 - 292 32 ASP HB2 H 2.30 0.1 2 - 293 32 ASP HB3 H 2.50 0.1 2 - 294 32 ASP C C 176.26 0.1 1 - 295 32 ASP CA C 56.05 0.1 1 - 296 32 ASP CB C 42.85 0.2 1 - 297 32 ASP N N 130.12 0.1 1 - 298 33 PHE H H 7.18 0.05 1 - 299 33 PHE HA H 4.70 0.1 1 - 300 33 PHE HB2 H 3.10 0.1 2 - 301 33 PHE HB3 H 2.90 0.1 2 - 302 33 PHE C C 172.96 0.1 1 - 303 33 PHE CA C 56.55 0.1 1 - 304 33 PHE CB C 39.95 0.2 1 - 305 33 PHE N N 111.22 0.1 1 - 306 34 VAL H H 8.58 0.05 1 - 307 34 VAL HA H 4.20 0.1 1 - 308 34 VAL HB H 2.00 0.1 2 - 309 34 VAL HG1 H 0.90 0.1 2 - 310 34 VAL HG2 H 0.80 0.1 2 - 311 34 VAL C C 174.46 0.1 1 - 312 34 VAL CA C 62.95 0.1 1 - 313 34 VAL CB C 35.15 0.2 1 - 314 34 VAL CG1 C 21.25 0.2 1 - 315 34 VAL CG2 C 21.25 0.2 1 - 316 34 VAL N N 120.02 0.1 1 - 317 35 GLU H H 8.84 0.05 1 - 318 35 GLU HA H 4.90 0.1 1 - 319 35 GLU HB2 H 2.50 0.1 2 - 320 35 GLU HB3 H 2.30 0.1 2 - 321 35 GLU HG2 H 2.60 0.1 2 - 322 35 GLU HG3 H 2.50 0.1 2 - 323 35 GLU C C 176.26 0.1 1 - 324 35 GLU CA C 54.15 0.1 1 - 325 35 GLU CB C 31.55 0.2 1 - 326 35 GLU CG C 35.75 0.2 1 - 327 35 GLU N N 128.02 0.1 1 - 328 36 ASP H H 8.69 0.05 1 - 329 36 ASP HA H 4.30 0.1 1 - 330 36 ASP HB2 H 2.70 0.1 2 - 331 36 ASP C C 177.16 0.1 1 - 332 36 ASP CA C 57.55 0.1 1 - 333 36 ASP CB C 40.25 0.2 1 - 334 36 ASP N N 119.32 0.1 1 - 335 37 ASP H H 8.31 0.05 1 - 336 37 ASP HA H 4.70 0.1 1 - 337 37 ASP HB2 H 3.00 0.1 2 - 338 37 ASP HB3 H 2.90 0.1 2 - 339 37 ASP C C 174.96 0.1 1 - 340 37 ASP CA C 52.75 0.1 1 - 341 37 ASP CB C 41.25 0.2 1 - 342 37 ASP N N 113.82 0.1 1 - 343 38 PHE H H 7.31 0.05 1 - 344 38 PHE HA H 5.20 0.1 1 - 345 38 PHE HB2 H 3.00 0.1 2 - 346 38 PHE HB3 H 2.70 0.1 2 - 347 38 PHE C C 172.76 0.1 1 - 348 38 PHE CA C 57.55 0.1 1 - 349 38 PHE CB C 43.35 0.2 1 - 350 38 PHE N N 122.62 0.1 1 - 351 39 ALA H H 8.15 0.05 1 - 352 39 ALA HA H 4.10 0.1 1 - 353 39 ALA HB H 1.00 0.1 1 - 354 39 ALA C C 173.66 0.1 1 - 355 39 ALA CA C 50.35 0.1 1 - 356 39 ALA CB C 24.85 0.2 1 - 357 39 ALA N N 127.02 0.1 1 - 358 40 GLY H H 7.25 0.05 1 - 359 40 GLY HA2 H 4.90 0.1 1 - 360 40 GLY HA3 H 2.80 0.1 1 - 361 40 GLY C C 172.66 0.1 1 - 362 40 GLY CA C 45.15 0.1 1 - 363 40 GLY N N 104.02 0.1 1 - 364 41 VAL H H 9.06 0.05 1 - 365 41 VAL HA H 5.30 0.1 1 - 366 41 VAL HB H 2.10 0.1 2 - 367 41 VAL HG1 H 0.60 0.1 2 - 368 41 VAL HG2 H 0.40 0.1 2 - 369 41 VAL C C 174.06 0.1 1 - 370 41 VAL CA C 58.35 0.1 1 - 371 41 VAL CB C 34.55 0.2 1 - 372 41 VAL CG1 C 22.15 0.2 1 - 373 41 VAL CG2 C 17.85 0.2 1 - 374 41 VAL N N 117.42 0.1 1 - 375 42 VAL H H 8.98 0.05 1 - 376 42 VAL HA H 5.50 0.1 1 - 377 42 VAL HB H 1.90 0.1 2 - 378 42 VAL HG1 H 0.80 0.1 1 - 379 42 VAL HG2 H 0.80 0.1 1 - 380 42 VAL C C 175.16 0.1 1 - 381 42 VAL CA C 59.65 0.1 1 - 382 42 VAL CB C 36.05 0.2 1 - 383 42 VAL CG1 C 21.05 0.2 1 - 384 42 VAL CG2 C 21.05 0.2 1 - 385 42 VAL N N 119.82 0.1 1 - 386 43 ARG H H 8.74 0.05 1 - 387 43 ARG HA H 4.20 0.1 1 - 388 43 ARG HB2 H 0.60 0.1 2 - 389 43 ARG HB3 H 0.50 0.1 2 - 390 43 ARG HG2 H 1.50 0.1 2 - 391 43 ARG HD2 H 2.70 0.1 2 - 392 43 ARG HD3 H 2.40 0.1 2 - 393 43 ARG C C 174.06 0.1 1 - 394 43 ARG CA C 56.95 0.1 1 - 395 43 ARG CB C 29.95 0.2 1 - 396 43 ARG CG C 26.05 0.2 1 - 397 43 ARG CD C 42.85 0.2 1 - 398 43 ARG N N 127.52 0.1 1 - 399 44 ASP H H 9.01 0.05 1 - 400 44 ASP HA H 4.10 0.1 1 - 401 44 ASP HB2 H 2.70 0.1 2 - 402 44 ASP C C 175.76 0.1 1 - 403 44 ASP CA C 55.95 0.1 1 - 404 44 ASP CB C 41.05 0.2 1 - 405 44 ASP N N 125.22 0.1 1 - 406 45 ASP H H 7.57 0.05 1 - 407 45 ASP HA H 4.90 0.1 1 - 408 45 ASP HB2 H 3.10 0.1 2 - 409 45 ASP HB3 H 2.70 0.1 2 - 410 45 ASP C C 175.46 0.1 1 - 411 45 ASP CA C 54.85 0.1 1 - 412 45 ASP CB C 41.25 0.2 1 - 413 45 ASP N N 121.92 0.1 1 - 414 46 VAL H H 8.29 0.05 1 - 415 46 VAL HA H 4.20 0.1 1 - 416 46 VAL HB H 2.20 0.1 2 - 417 46 VAL HG1 H 1.00 0.1 1 - 418 46 VAL HG2 H 1.00 0.1 1 - 419 46 VAL C C 173.26 0.1 1 - 420 46 VAL CA C 63.05 0.1 1 - 421 46 VAL CB C 33.85 0.2 1 - 422 46 VAL CG1 C 23.25 0.2 1 - 423 46 VAL CG2 C 20.35 0.2 1 - 424 46 VAL N N 122.72 0.1 1 - 425 47 THR H H 7.83 0.05 1 - 426 47 THR HA H 5.00 0.1 1 - 427 47 THR HB H 3.60 0.1 2 - 428 47 THR HG2 H 0.90 0.1 1 - 429 47 THR C C 173.06 0.1 1 - 430 47 THR CA C 61.15 0.1 1 - 431 47 THR CB C 69.95 0.2 1 - 432 47 THR CG2 C 21.25 0.2 1 - 433 47 THR N N 125.12 0.1 1 - 434 48 LEU H H 8.81 0.05 1 - 435 48 LEU HA H 4.50 0.1 1 - 436 48 LEU HB2 H 0.90 0.1 2 - 437 48 LEU HB3 H 0.60 0.1 2 - 438 48 LEU HG H 1.20 0.1 2 - 439 48 LEU HD1 H 0.40 0.1 2 - 440 48 LEU HD2 H -0.20 0.1 2 - 441 48 LEU C C 175.66 0.1 1 - 442 48 LEU CA C 53.45 0.1 1 - 443 48 LEU CB C 43.35 0.2 1 - 444 48 LEU CG C 26.05 0.2 1 - 445 48 LEU CD1 C 22.45 0.2 1 - 446 48 LEU CD2 C 25.35 0.2 1 - 447 48 LEU N N 123.62 0.1 1 - 448 49 PHE H H 8.21 0.05 1 - 449 49 PHE HA H 5.60 0.1 1 - 450 49 PHE HB2 H 3.00 0.1 2 - 451 49 PHE C C 174.96 0.1 1 - 452 49 PHE CA C 51.05 0.1 1 - 453 49 PHE CB C 39.45 0.2 1 - 454 49 PHE N N 121.62 0.1 1 - 455 50 ILE H H 8.02 0.05 1 - 456 50 ILE HA H 4.30 0.1 1 - 457 50 ILE HB H 1.00 0.1 2 - 458 50 ILE HG12 H 0.50 0.1 2 - 459 50 ILE HG2 H 0.40 0.1 1 - 460 50 ILE HD1 H 0.30 0.1 1 - 461 50 ILE C C 173.66 0.1 1 - 462 50 ILE CA C 59.85 0.1 1 - 463 50 ILE CB C 41.25 0.2 1 - 464 50 ILE CG1 C 26.85 0.2 1 - 465 50 ILE CG2 C 17.95 0.2 1 - 466 50 ILE CD1 C 13.65 0.2 1 - 467 50 ILE N N 119.02 0.1 1 - 468 51 SER H H 8.79 0.05 1 - 469 51 SER HA H 4.80 0.1 1 - 470 51 SER HB2 H 3.90 0.1 2 - 471 51 SER HB3 H 3.70 0.1 2 - 472 51 SER C C 173.56 0.1 1 - 473 51 SER CA C 55.25 0.1 1 - 474 51 SER CB C 66.35 0.2 1 - 475 51 SER N N 119.72 0.1 1 - 476 52 ALA H H 7.60 0.05 1 - 477 52 ALA HA H 5.20 0.1 1 - 478 52 ALA HB H 1.60 0.1 1 - 479 52 ALA C C 178.86 0.1 1 - 480 52 ALA CA C 51.65 0.1 1 - 481 52 ALA CB C 19.95 0.2 1 - 482 52 ALA N N 126.12 0.1 1 - 483 53 VAL H H 7.81 0.05 1 - 484 53 VAL HA H 4.70 0.1 1 - 485 53 VAL HB H 2.30 0.1 2 - 486 53 VAL HG1 H 0.70 0.1 2 - 487 53 VAL HG2 H 1.10 0.1 2 - 488 53 VAL C C 175.46 0.1 1 - 489 53 VAL CA C 58.95 0.1 1 - 490 53 VAL CB C 35.85 0.2 1 - 491 53 VAL CG1 C 18.25 0.2 1 - 492 53 VAL CG2 C 22.65 0.2 1 - 493 53 VAL N N 113.02 0.1 1 - 494 54 GLN H H 8.35 0.05 1 - 495 54 GLN HA H 4.60 0.1 1 - 496 54 GLN HB2 H 1.90 0.1 2 - 497 54 GLN HG2 H 2.40 0.1 2 - 498 54 GLN C C 175.76 0.1 1 - 499 54 GLN CA C 56.05 0.1 1 - 500 54 GLN CB C 29.85 0.2 1 - 501 54 GLN CG C 33.85 0.2 1 - 502 54 GLN N N 117.12 0.1 1 - 503 55 ASP H H 7.16 0.05 1 - 504 55 ASP HA H 4.90 0.1 1 - 505 55 ASP HB2 H 2.70 0.1 2 - 506 55 ASP HB3 H 2.40 0.1 2 - 507 55 ASP C C 176.06 0.1 1 - 508 55 ASP CA C 53.25 0.1 1 - 509 55 ASP CB C 43.75 0.2 1 - 510 55 ASP N N 118.92 0.1 1 - 511 56 GLN H H 8.82 0.05 1 - 512 56 GLN HA H 3.60 0.1 1 - 513 56 GLN HB2 H 2.10 0.1 2 - 514 56 GLN HB3 H 1.90 0.1 2 - 515 56 GLN HG2 H 2.60 0.1 2 - 516 56 GLN HG3 H 2.40 0.1 2 - 517 56 GLN C C 174.16 0.1 1 - 518 56 GLN CA C 56.45 0.1 1 - 519 56 GLN CB C 28.25 0.2 1 - 520 56 GLN CG C 32.75 0.2 1 - 521 56 GLN N N 127.82 0.1 1 - 522 57 VAL H H 8.29 0.05 1 - 523 57 VAL HA H 3.90 0.1 1 - 524 57 VAL HB H 1.90 0.1 2 - 525 57 VAL HG1 H 0.90 0.1 2 - 526 57 VAL HG2 H 0.70 0.1 2 - 527 57 VAL C C 176.16 0.1 1 - 528 57 VAL CA C 64.45 0.1 1 - 529 57 VAL CB C 31.25 0.2 1 - 530 57 VAL CG1 C 22.35 0.2 1 - 531 57 VAL CG2 C 21.05 0.2 1 - 532 57 VAL N N 117.12 0.1 1 - 533 58 VAL H H 7.59 0.05 1 - 534 58 VAL HA H 4.00 0.1 1 - 535 58 VAL HB H 2.40 0.1 2 - 536 58 VAL HG1 H 1.10 0.1 2 - 537 58 VAL HG2 H 1.00 0.1 2 - 538 58 VAL CA C 68.05 0.1 1 - 539 58 VAL CB C 28.75 0.2 1 - 540 58 VAL CG1 C 22.15 0.2 1 - 541 58 VAL CG2 C 23.05 0.2 1 - 542 58 VAL N N 116.72 0.1 1 - 543 59 PRO HA H 4.20 0.1 1 - 544 59 PRO HB2 H 2.20 0.1 2 - 545 59 PRO HB3 H 1.70 0.1 2 - 546 59 PRO HG2 H 2.40 0.1 2 - 547 59 PRO HG3 H 1.80 0.1 2 - 548 59 PRO HD2 H 4.00 0.1 2 - 549 59 PRO HD3 H 3.40 0.1 2 - 550 59 PRO C C 174.76 0.1 1 - 551 59 PRO CA C 66.25 0.1 1 - 552 59 PRO CB C 26.95 0.2 1 - 553 59 PRO CG C 29.15 0.2 1 - 554 59 PRO CD C 49.85 0.2 1 - 555 60 ASP H H 7.01 0.05 1 - 556 60 ASP HA H 4.50 0.1 1 - 557 60 ASP HB2 H 2.90 0.1 2 - 558 60 ASP HB3 H 2.60 0.1 2 - 559 60 ASP C C 176.16 0.1 1 - 560 60 ASP CA C 55.35 0.1 1 - 561 60 ASP CB C 40.45 0.2 1 - 562 60 ASP N N 112.02 0.1 1 - 563 61 ASN H H 8.07 0.05 1 - 564 61 ASN HA H 5.50 0.1 1 - 565 61 ASN HB2 H 3.20 0.1 2 - 566 61 ASN HB3 H 2.70 0.1 2 - 567 61 ASN C C 173.86 0.1 1 - 568 61 ASN CA C 53.35 0.1 1 - 569 61 ASN CB C 43.85 0.2 1 - 570 61 ASN N N 116.92 0.1 1 - 571 62 THR H H 8.09 0.05 1 - 572 62 THR HA H 4.50 0.1 1 - 573 62 THR HB H 5.00 0.1 2 - 574 62 THR HG2 H 1.60 0.1 1 - 575 62 THR C C 172.66 0.1 1 - 576 62 THR CA C 64.75 0.1 1 - 577 62 THR CB C 69.25 0.2 1 - 578 62 THR CG2 C 21.95 0.2 1 - 579 62 THR N N 120.12 0.1 1 - 580 63 LEU H H 8.49 0.05 1 - 581 63 LEU HA H 5.90 0.1 1 - 582 63 LEU HB2 H 2.00 0.1 2 - 583 63 LEU HB3 H 1.70 0.1 2 - 584 63 LEU HG H 1.90 0.1 2 - 585 63 LEU HD1 H 1.30 0.1 2 - 586 63 LEU HD2 H 1.00 0.1 2 - 587 63 LEU C C 175.76 0.1 1 - 588 63 LEU CA C 52.45 0.1 1 - 589 63 LEU CB C 48.85 0.2 1 - 590 63 LEU CG C 27.15 0.2 1 - 591 63 LEU CD1 C 26.65 0.2 1 - 592 63 LEU CD2 C 26.65 0.2 1 - 593 63 LEU N N 126.32 0.1 1 - 594 64 ALA H H 7.59 0.05 1 - 595 64 ALA HA H 4.70 0.1 1 - 596 64 ALA HB H 1.30 0.1 1 - 597 64 ALA C C 174.56 0.1 1 - 598 64 ALA CA C 52.45 0.1 1 - 599 64 ALA CB C 22.35 0.2 1 - 600 64 ALA N N 114.42 0.1 1 - 601 65 TRP H H 8.31 0.05 1 - 602 65 TRP HA H 5.30 0.1 1 - 603 65 TRP HB2 H 3.10 0.1 1 - 604 65 TRP HB3 H 3.10 0.1 1 - 605 65 TRP C C 174.96 0.1 1 - 606 65 TRP CA C 57.75 0.1 1 - 607 65 TRP CB C 35.25 0.2 1 - 608 65 TRP N N 124.42 0.1 1 - 609 66 VAL H H 9.05 0.05 1 - 610 66 VAL HA H 4.90 0.1 1 - 611 66 VAL HB H 1.50 0.1 2 - 612 66 VAL HG1 H 1.30 0.1 2 - 613 66 VAL HG2 H 0.70 0.1 2 - 614 66 VAL C C 174.26 0.1 1 - 615 66 VAL CA C 60.95 0.1 1 - 616 66 VAL CB C 35.75 0.2 1 - 617 66 VAL CG1 C 22.65 0.2 1 - 618 66 VAL CG2 C 21.15 0.2 1 - 619 66 VAL N N 122.82 0.1 1 - 620 67 TRP H H 9.31 0.05 1 - 621 67 TRP HA H 5.50 0.1 1 - 622 67 TRP HB2 H 3.30 0.1 2 - 623 67 TRP HB3 H 3.20 0.1 2 - 624 67 TRP C C 176.96 0.1 1 - 625 67 TRP CA C 58.35 0.1 1 - 626 67 TRP CB C 32.45 0.2 1 - 627 67 TRP N N 130.12 0.1 1 - 628 68 VAL H H 9.14 0.05 1 - 629 68 VAL HA H 5.10 0.1 1 - 630 68 VAL HB H 2.00 0.1 2 - 631 68 VAL HG1 H 1.00 0.1 2 - 632 68 VAL HG2 H 0.80 0.1 2 - 633 68 VAL C C 176.36 0.1 1 - 634 68 VAL CA C 60.35 0.1 1 - 635 68 VAL CB C 36.55 0.2 1 - 636 68 VAL CG1 C 22.75 0.2 1 - 637 68 VAL CG2 C 21.25 0.2 1 - 638 68 VAL N N 118.22 0.1 1 - 639 69 ARG H H 9.52 0.05 1 - 640 69 ARG HA H 4.90 0.1 1 - 641 69 ARG HB2 H 2.00 0.1 2 - 642 69 ARG HB3 H 1.80 0.1 2 - 643 69 ARG HG2 H 1.70 0.1 2 - 644 69 ARG HD2 H 3.30 0.1 2 - 645 69 ARG HD3 H 3.20 0.1 2 - 646 69 ARG C C 175.86 0.1 1 - 647 69 ARG CA C 55.45 0.1 1 - 648 69 ARG CB C 30.55 0.2 1 - 649 69 ARG CG C 27.25 0.2 1 - 650 69 ARG CD C 43.35 0.2 1 - 651 69 ARG N N 129.52 0.1 1 - 652 70 GLY H H 8.95 0.05 1 - 653 70 GLY HA2 H 4.30 0.1 1 - 654 70 GLY HA3 H 4.00 0.1 1 - 655 70 GLY C C 175.26 0.1 1 - 656 70 GLY CA C 46.95 0.1 1 - 657 70 GLY N N 117.12 0.1 1 - 658 71 LEU H H 8.43 0.05 1 - 659 71 LEU HA H 3.70 0.1 1 - 660 71 LEU HB2 H 1.80 0.1 2 - 661 71 LEU HB3 H 1.50 0.1 2 - 662 71 LEU HG H 1.90 0.1 2 - 663 71 LEU HD1 H 0.90 0.1 1 - 664 71 LEU HD2 H 0.90 0.1 1 - 665 71 LEU C C 178.46 0.1 1 - 666 71 LEU CA C 58.65 0.1 1 - 667 71 LEU CB C 43.45 0.2 1 - 668 71 LEU CG C 26.25 0.2 1 - 669 71 LEU CD1 C 26.15 0.2 1 - 670 71 LEU CD2 C 24.65 0.2 1 - 671 71 LEU N N 123.32 0.1 1 - 672 72 ASP H H 8.34 0.05 1 - 673 72 ASP HA H 4.10 0.1 1 - 674 72 ASP HB2 H 2.50 0.1 2 - 675 72 ASP HB3 H 2.40 0.1 2 - 676 72 ASP CA C 57.55 0.1 1 - 677 72 ASP CB C 40.05 0.2 1 - 678 72 ASP N N 114.62 0.1 1 - 679 73 GLU H H 7.85 0.05 1 - 680 73 GLU HA H 4.00 0.1 1 - 681 73 GLU HB2 H 2.10 0.1 2 - 682 73 GLU HB3 H 2.00 0.1 2 - 683 73 GLU HG2 H 2.20 0.1 1 - 684 73 GLU HG3 H 2.20 0.1 1 - 685 73 GLU C C 179.36 0.1 1 - 686 73 GLU CA C 59.25 0.1 1 - 687 73 GLU CB C 29.15 0.2 1 - 688 73 GLU CG C 36.95 0.2 1 - 689 73 GLU N N 121.02 0.1 1 - 690 74 LEU H H 7.63 0.05 1 - 691 74 LEU HA H 3.70 0.1 1 - 692 74 LEU HB2 H 1.70 0.1 2 - 693 74 LEU HG H 0.10 0.1 2 - 694 74 LEU HD1 H 0.20 0.1 2 - 695 74 LEU HD2 H -0.20 0.1 2 - 696 74 LEU C C 177.26 0.1 1 - 697 74 LEU CA C 56.85 0.1 1 - 698 74 LEU CB C 42.45 0.2 1 - 699 74 LEU CG C 25.85 0.2 1 - 700 74 LEU CD1 C 27.35 0.2 1 - 701 74 LEU CD2 C 20.95 0.2 1 - 702 74 LEU N N 124.42 0.1 1 - 703 75 TYR H H 8.28 0.05 1 - 704 75 TYR HA H 3.20 0.1 1 - 705 75 TYR HB2 H 2.80 0.1 2 - 706 75 TYR HB3 H 2.60 0.1 2 - 707 75 TYR C C 178.56 0.1 1 - 708 75 TYR CA C 61.75 0.1 1 - 709 75 TYR CB C 38.85 0.2 1 - 710 75 TYR N N 118.52 0.1 1 - 711 76 ALA H H 7.97 0.05 1 - 712 76 ALA HA H 3.90 0.1 1 - 713 76 ALA HB H 1.50 0.1 1 - 714 76 ALA C C 180.06 0.1 1 - 715 76 ALA CA C 54.95 0.1 1 - 716 76 ALA CB C 17.75 0.2 1 - 717 76 ALA N N 121.32 0.1 1 - 718 77 GLU H H 7.42 0.05 1 - 719 77 GLU HA H 4.00 0.1 1 - 720 77 GLU HB2 H 2.00 0.1 2 - 721 77 GLU HG2 H 2.40 0.1 2 - 722 77 GLU HG3 H 2.00 0.1 2 - 723 77 GLU C C 179.86 0.1 1 - 724 77 GLU CA C 58.85 0.1 1 - 725 77 GLU CB C 29.75 0.2 1 - 726 77 GLU CG C 35.25 0.2 1 - 727 77 GLU N N 119.72 0.1 1 - 728 78 TRP H H 8.10 0.05 1 - 729 78 TRP HA H 4.70 0.1 1 - 730 78 TRP HB2 H 2.80 0.1 2 - 731 78 TRP HB3 H 2.70 0.1 2 - 732 78 TRP C C 178.56 0.1 1 - 733 78 TRP CA C 56.55 0.1 1 - 734 78 TRP CB C 28.45 0.2 1 - 735 78 TRP N N 119.52 0.1 1 - 736 79 SER H H 8.56 0.05 1 - 737 79 SER HA H 4.10 0.1 1 - 738 79 SER HB2 H 3.70 0.1 2 - 739 79 SER HB3 H 3.30 0.1 2 - 740 79 SER C C 175.06 0.1 1 - 741 79 SER CA C 61.25 0.1 1 - 742 79 SER CB C 62.05 0.2 1 - 743 79 SER N N 117.22 0.1 1 - 744 80 GLU H H 6.93 0.05 1 - 745 80 GLU HA H 4.30 0.1 1 - 746 80 GLU HB2 H 2.20 0.1 2 - 747 80 GLU HB3 H 2.00 0.1 2 - 748 80 GLU HG2 H 2.50 0.1 2 - 749 80 GLU HG3 H 2.30 0.1 2 - 750 80 GLU C C 177.76 0.1 1 - 751 80 GLU CA C 57.55 0.1 1 - 752 80 GLU CB C 30.65 0.2 1 - 753 80 GLU CG C 35.85 0.2 1 - 754 80 GLU N N 117.72 0.1 1 - 755 81 VAL H H 7.46 0.05 1 - 756 81 VAL HA H 4.50 0.1 1 - 757 81 VAL HB H 2.20 0.1 2 - 758 81 VAL HG1 H 0.90 0.1 1 - 759 81 VAL HG2 H 0.90 0.1 1 - 760 81 VAL C C 174.96 0.1 1 - 761 81 VAL CA C 61.25 0.1 1 - 762 81 VAL CB C 34.15 0.2 1 - 763 81 VAL CG1 C 21.95 0.2 1 - 764 81 VAL CG2 C 18.75 0.2 1 - 765 81 VAL N N 109.62 0.1 1 - 766 82 VAL H H 8.01 0.05 1 - 767 82 VAL HA H 4.20 0.1 1 - 768 82 VAL HB H 1.80 0.1 2 - 769 82 VAL HG1 H 0.80 0.1 2 - 770 82 VAL HG2 H 0.60 0.1 2 - 771 82 VAL C C 174.06 0.1 1 - 772 82 VAL CA C 60.75 0.1 1 - 773 82 VAL CB C 33.85 0.2 1 - 774 82 VAL CG1 C 21.35 0.2 1 - 775 82 VAL CG2 C 21.95 0.2 1 - 776 82 VAL N N 123.22 0.1 1 - 777 83 SER H H 8.08 0.05 1 - 778 83 SER HA H 4.30 0.1 1 - 779 83 SER HB2 H 4.10 0.1 2 - 780 83 SER HB3 H 4.00 0.1 2 - 781 83 SER C C 175.26 0.1 1 - 782 83 SER CA C 57.95 0.1 1 - 783 83 SER CB C 64.05 0.2 1 - 784 83 SER N N 117.82 0.1 1 - 785 84 THR H H 8.10 0.05 1 - 786 84 THR HA H 5.20 0.1 1 - 787 84 THR HB H 4.80 0.1 2 - 788 84 THR HG2 H 1.20 0.1 1 - 789 84 THR C C 175.26 0.1 1 - 790 84 THR CA C 60.65 0.1 1 - 791 84 THR CB C 67.95 0.2 1 - 792 84 THR CG2 C 21.45 0.2 1 - 793 84 THR N N 113.72 0.1 1 - 794 85 ASN H H 8.50 0.05 1 - 795 85 ASN HA H 5.10 0.1 1 - 796 85 ASN HB2 H 3.00 0.1 2 - 797 85 ASN HB3 H 2.70 0.1 2 - 798 85 ASN C C 175.16 0.1 1 - 799 85 ASN CA C 50.95 0.1 1 - 800 85 ASN CB C 36.45 0.2 1 - 801 85 ASN N N 122.32 0.1 1 - 802 86 PHE H H 8.05 0.05 1 - 803 86 PHE HA H 3.80 0.1 1 - 804 86 PHE HB2 H 2.90 0.1 2 - 805 86 PHE HB3 H 2.60 0.1 2 - 806 86 PHE C C 176.56 0.1 1 - 807 86 PHE CA C 61.75 0.1 1 - 808 86 PHE CB C 40.25 0.2 1 - 809 86 PHE N N 123.82 0.1 1 - 810 87 ARG H H 8.05 0.05 1 - 811 87 ARG HA H 4.30 0.1 1 - 812 87 ARG HB2 H 2.00 0.1 2 - 813 87 ARG HB3 H 1.90 0.1 2 - 814 87 ARG HG2 H 1.90 0.1 2 - 815 87 ARG HD2 H 3.30 0.1 2 - 816 87 ARG C C 176.76 0.1 1 - 817 87 ARG CA C 57.05 0.1 1 - 818 87 ARG CB C 29.45 0.2 1 - 819 87 ARG CG C 27.45 0.2 1 - 820 87 ARG CD C 43.05 0.2 1 - 821 87 ARG N N 112.32 0.1 1 - 822 88 ASP H H 7.20 0.05 1 - 823 88 ASP HA H 4.60 0.1 1 - 824 88 ASP HB2 H 3.00 0.1 2 - 825 88 ASP HB3 H 2.50 0.1 2 - 826 88 ASP C C 175.66 0.1 1 - 827 88 ASP CA C 53.15 0.1 1 - 828 88 ASP CB C 40.05 0.2 1 - 829 88 ASP N N 118.42 0.1 1 - 830 89 ALA H H 8.02 0.05 1 - 831 89 ALA HA H 4.20 0.1 1 - 832 89 ALA HB H 1.30 0.1 1 - 833 89 ALA C C 177.26 0.1 1 - 834 89 ALA CA C 51.95 0.1 1 - 835 89 ALA CB C 18.15 0.2 1 - 836 89 ALA N N 126.82 0.1 1 - 837 90 SER H H 8.19 0.05 1 - 838 90 SER HA H 4.20 0.1 1 - 839 90 SER HB2 H 3.90 0.1 2 - 840 90 SER HB3 H 3.80 0.1 2 - 841 90 SER C C 174.06 0.1 1 - 842 90 SER CA C 59.35 0.1 1 - 843 90 SER CB C 63.25 0.2 1 - 844 90 SER N N 114.82 0.1 1 - 845 91 GLY H H 7.32 0.05 1 - 846 91 GLY HA2 H 4.20 0.1 1 - 847 91 GLY HA3 H 4.00 0.1 1 - 848 91 GLY CA C 44.35 0.1 1 - 849 91 GLY N N 110.12 0.1 1 - 850 92 PRO HA H 4.40 0.1 1 - 851 92 PRO HB2 H 1.70 0.1 2 - 852 92 PRO HB3 H 1.30 0.1 2 - 853 92 PRO HG2 H 2.00 0.1 2 - 854 92 PRO HG3 H 1.50 0.1 2 - 855 92 PRO HD2 H 3.70 0.1 2 - 856 92 PRO HD3 H 3.20 0.1 2 - 857 92 PRO C C 176.76 0.1 1 - 858 92 PRO CA C 62.45 0.1 1 - 859 92 PRO CB C 33.25 0.2 1 - 860 92 PRO CG C 26.55 0.2 1 - 861 92 PRO CD C 48.65 0.2 1 - 862 93 ALA H H 8.63 0.05 1 - 863 93 ALA HA H 5.00 0.1 1 - 864 93 ALA HB H 1.20 0.1 1 - 865 93 ALA C C 174.56 0.1 1 - 866 93 ALA CA C 52.05 0.1 1 - 867 93 ALA CB C 23.85 0.2 1 - 868 93 ALA N N 121.92 0.1 1 - 869 94 MET H H 8.82 0.05 1 - 870 94 MET HA H 6.00 0.1 1 - 871 94 MET HB2 H 2.10 0.1 2 - 872 94 MET HG2 H 2.30 0.1 2 - 873 94 MET C C 175.56 0.1 1 - 874 94 MET CA C 53.95 0.1 1 - 875 94 MET CB C 37.65 0.2 1 - 876 94 MET CG C 30.65 0.2 1 - 877 94 MET N N 116.82 0.1 1 - 878 95 THR H H 8.70 0.05 1 - 879 95 THR HA H 4.50 0.1 1 - 880 95 THR HB H 4.60 0.1 2 - 881 95 THR HG2 H 0.40 0.1 1 - 882 95 THR C C 175.66 0.1 1 - 883 95 THR CA C 60.75 0.1 1 - 884 95 THR CB C 71.95 0.2 1 - 885 95 THR CG2 C 19.85 0.2 1 - 886 95 THR N N 109.92 0.1 1 - 887 96 GLU H H 8.08 0.05 1 - 888 96 GLU HA H 4.50 0.1 1 - 889 96 GLU HB2 H 2.20 0.1 2 - 890 96 GLU HB3 H 2.10 0.1 2 - 891 96 GLU HG2 H 2.40 0.1 2 - 892 96 GLU C C 178.36 0.1 1 - 893 96 GLU CA C 56.35 0.1 1 - 894 96 GLU CB C 30.55 0.2 1 - 895 96 GLU CG C 36.25 0.2 1 - 896 96 GLU N N 115.82 0.1 1 - 897 97 ILE H H 8.18 0.05 1 - 898 97 ILE HA H 4.20 0.1 1 - 899 97 ILE HB H 1.30 0.1 2 - 900 97 ILE HG12 H 0.90 0.1 2 - 901 97 ILE HG2 H 0.70 0.1 1 - 902 97 ILE HD1 H 0.50 0.1 1 - 903 97 ILE CA C 62.45 0.1 1 - 904 97 ILE CB C 37.55 0.2 1 - 905 97 ILE CG1 C 29.55 0.2 1 - 906 97 ILE CG2 C 18.15 0.2 1 - 907 97 ILE CD1 C 12.95 0.2 1 - 908 97 ILE N N 123.12 0.1 1 - 909 98 GLY H H 8.93 0.05 1 - 910 98 GLY HA2 H 4.50 0.1 1 - 911 98 GLY HA3 H 3.70 0.1 1 - 912 98 GLY C C 172.26 0.1 1 - 913 98 GLY CA C 43.75 0.1 1 - 914 98 GLY N N 117.12 0.1 1 - 915 99 GLU H H 8.28 0.05 1 - 916 99 GLU HA H 4.10 0.1 1 - 917 99 GLU HB2 H 1.80 0.1 2 - 918 99 GLU HB3 H 1.70 0.1 2 - 919 99 GLU HG2 H 2.00 0.1 1 - 920 99 GLU HG3 H 2.00 0.1 1 - 921 99 GLU C C 175.46 0.1 1 - 922 99 GLU CA C 56.55 0.1 1 - 923 99 GLU CB C 29.65 0.2 1 - 924 99 GLU CG C 35.85 0.2 1 - 925 99 GLU N N 121.12 0.1 1 - 926 100 GLN H H 7.59 0.05 1 - 927 100 GLN HA H 4.50 0.1 1 - 928 100 GLN HB2 H 0.20 0.1 2 - 929 100 GLN HG2 H 1.80 0.1 2 - 930 100 GLN HG3 H 1.70 0.1 2 - 931 100 GLN CA C 52.25 0.1 1 - 932 100 GLN CB C 25.15 0.2 1 - 933 100 GLN CG C 30.95 0.2 1 - 934 100 GLN N N 124.42 0.1 1 - 935 101 PRO HA H 4.00 0.1 1 - 936 101 PRO HB2 H 2.30 0.1 2 - 937 101 PRO HB3 H 1.60 0.1 2 - 938 101 PRO HG2 H 2.20 0.1 2 - 939 101 PRO HG3 H 1.70 0.1 2 - 940 101 PRO HD2 H 3.40 0.1 2 - 941 101 PRO C C 176.46 0.1 1 - 942 101 PRO CA C 65.05 0.1 1 - 943 101 PRO CB C 31.15 0.2 1 - 944 101 PRO CG C 27.05 0.2 1 - 945 101 PRO CD C 50.05 0.2 1 - 946 102 TRP H H 5.79 0.05 1 - 947 102 TRP HA H 4.50 0.1 1 - 948 102 TRP HB2 H 3.30 0.1 2 - 949 102 TRP HB3 H 2.40 0.1 2 - 950 102 TRP C C 174.76 0.1 1 - 951 102 TRP CA C 56.35 0.1 1 - 952 102 TRP CB C 27.55 0.2 1 - 953 102 TRP N N 108.42 0.1 1 - 954 103 GLY H H 6.99 0.05 1 - 955 103 GLY HA2 H 4.50 0.1 1 - 956 103 GLY HA3 H 3.70 0.1 1 - 957 103 GLY C C 171.66 0.1 1 - 958 103 GLY CA C 44.25 0.1 1 - 959 103 GLY N N 111.82 0.1 1 - 960 104 ARG H H 8.38 0.05 1 - 961 104 ARG HA H 4.70 0.1 1 - 962 104 ARG HB2 H 1.60 0.1 2 - 963 104 ARG HG2 H 1.30 0.1 2 - 964 104 ARG HG3 H 1.60 0.1 2 - 965 104 ARG HD2 H 3.20 0.1 2 - 966 104 ARG C C 175.26 0.1 1 - 967 104 ARG CA C 55.95 0.1 1 - 968 104 ARG CB C 31.15 0.2 1 - 969 104 ARG CG C 28.55 0.2 1 - 970 104 ARG CD C 43.25 0.2 1 - 971 104 ARG N N 120.92 0.1 1 - 972 105 GLU H H 8.55 0.05 1 - 973 105 GLU HA H 6.00 0.1 1 - 974 105 GLU HB2 H 1.90 0.1 2 - 975 105 GLU C C 176.16 0.1 1 - 976 105 GLU CA C 54.65 0.1 1 - 977 105 GLU CB C 35.55 0.2 1 - 978 105 GLU N N 119.92 0.1 1 - 979 106 PHE H H 8.77 0.05 1 - 980 106 PHE HA H 4.70 0.1 1 - 981 106 PHE HB2 H 3.20 0.1 2 - 982 106 PHE HB3 H 2.60 0.1 2 - 983 106 PHE C C 171.26 0.1 1 - 984 106 PHE CA C 56.15 0.1 1 - 985 106 PHE CB C 42.25 0.2 1 - 986 106 PHE N N 118.92 0.1 1 - 987 107 ALA H H 8.59 0.05 1 - 988 107 ALA HA H 5.10 0.1 1 - 989 107 ALA HB H 0.30 0.1 1 - 990 107 ALA C C 174.56 0.1 1 - 991 107 ALA CA C 49.85 0.1 1 - 992 107 ALA CB C 21.35 0.2 1 - 993 107 ALA N N 123.52 0.1 1 - 994 108 LEU H H 9.12 0.05 1 - 995 108 LEU HA H 5.30 0.1 1 - 996 108 LEU HB2 H 2.10 0.1 2 - 997 108 LEU HB3 H 1.80 0.1 2 - 998 108 LEU HG H 1.60 0.1 2 - 999 108 LEU HD1 H 0.70 0.1 2 - 1000 108 LEU HD2 H 0.60 0.1 2 - 1001 108 LEU CA C 54.45 0.1 1 - 1002 108 LEU CB C 47.25 0.2 1 - 1003 108 LEU CG C 27.55 0.2 1 - 1004 108 LEU CD1 C 22.45 0.2 1 - 1005 108 LEU CD2 C 25.25 0.2 1 - 1006 108 LEU N N 124.52 0.1 1 - 1007 109 ARG H H 9.52 0.05 1 - 1008 109 ARG HA H 5.90 0.1 1 - 1009 109 ARG HB2 H 1.70 0.1 2 - 1010 109 ARG HG2 H 1.60 0.1 2 - 1011 109 ARG HD2 H 3.20 0.1 2 - 1012 109 ARG C C 175.26 0.1 1 - 1013 109 ARG CA C 53.35 0.1 1 - 1014 109 ARG CB C 32.55 0.2 1 - 1015 109 ARG CG C 27.45 0.2 1 - 1016 109 ARG CD C 43.15 0.2 1 - 1017 109 ARG N N 129.52 0.1 1 - 1018 110 ASP H H 8.50 0.05 1 - 1019 110 ASP HA H 3.80 0.1 1 - 1020 110 ASP HB2 H 2.90 0.1 2 - 1021 110 ASP HB3 H 2.50 0.1 2 - 1022 110 ASP CA C 52.25 0.1 1 - 1023 110 ASP CB C 40.25 0.2 1 - 1024 110 ASP N N 128.42 0.1 1 - 1025 111 PRO HA H 3.80 0.1 1 - 1026 111 PRO HB2 H 2.10 0.1 2 - 1027 111 PRO HB3 H 1.70 0.1 2 - 1028 111 PRO HG2 H 1.70 0.1 2 - 1029 111 PRO HG3 H 1.20 0.1 2 - 1030 111 PRO HD2 H 2.80 0.1 2 - 1031 111 PRO HD3 H 1.20 0.1 2 - 1032 111 PRO C C 177.16 0.1 1 - 1033 111 PRO CA C 65.05 0.1 1 - 1034 111 PRO CB C 30.85 0.2 1 - 1035 111 PRO CG C 28.05 0.2 1 - 1036 111 PRO CD C 49.35 0.2 1 - 1037 112 ALA H H 7.81 0.05 1 - 1038 112 ALA HA H 4.30 0.1 1 - 1039 112 ALA HB H 1.70 0.1 1 - 1040 112 ALA C C 177.36 0.1 1 - 1041 112 ALA CA C 52.45 0.1 1 - 1042 112 ALA CB C 19.25 0.2 1 - 1043 112 ALA N N 118.52 0.1 1 - 1044 113 GLY H H 7.83 0.05 1 - 1045 113 GLY HA2 H 4.40 0.1 1 - 1046 113 GLY HA3 H 3.30 0.1 1 - 1047 113 GLY C C 172.66 0.1 1 - 1048 113 GLY CA C 44.55 0.1 1 - 1049 113 GLY N N 106.72 0.1 1 - 1050 114 ASN H H 7.81 0.05 1 - 1051 114 ASN HA H 4.50 0.1 1 - 1052 114 ASN HB2 H 2.70 0.1 2 - 1053 114 ASN HB3 H 2.60 0.1 2 - 1054 114 ASN C C 174.86 0.1 1 - 1055 114 ASN CA C 54.45 0.1 1 - 1056 114 ASN CB C 41.45 0.2 1 - 1057 114 ASN N N 118.72 0.1 1 - 1058 115 CYS H H 8.44 0.05 1 - 1059 115 CYS HA H 5.60 0.1 1 - 1060 115 CYS HB2 H 2.80 0.1 2 - 1061 115 CYS HB3 H 2.40 0.1 2 - 1062 115 CYS C C 173.36 0.1 1 - 1063 115 CYS CA C 55.85 0.1 1 - 1064 115 CYS CB C 27.45 0.2 1 - 1065 115 CYS N N 121.12 0.1 1 - 1066 116 VAL H H 9.41 0.05 1 - 1067 116 VAL HA H 4.60 0.1 1 - 1068 116 VAL HB H 2.20 0.1 2 - 1069 116 VAL HG1 H 1.00 0.1 2 - 1070 116 VAL HG2 H 0.30 0.1 2 - 1071 116 VAL C C 175.06 0.1 1 - 1072 116 VAL CA C 60.35 0.1 1 - 1073 116 VAL CB C 33.05 0.2 1 - 1074 116 VAL CG1 C 21.95 0.2 1 - 1075 116 VAL CG2 C 22.85 0.2 1 - 1076 116 VAL N N 128.72 0.1 1 - 1077 117 HIS H H 8.61 0.05 1 - 1078 117 HIS HA H 4.40 0.1 1 - 1079 117 HIS HB2 H 2.20 0.1 2 - 1080 117 HIS C C 172.06 0.1 1 - 1081 117 HIS CA C 53.85 0.1 1 - 1082 117 HIS CB C 27.95 0.2 1 - 1083 117 HIS N N 126.42 0.1 1 - 1084 118 PHE H H 8.91 0.05 1 - 1085 118 PHE HA H 4.60 0.1 1 - 1086 118 PHE HB2 H 1.40 0.1 2 - 1087 118 PHE HB3 H 2.10 0.1 2 - 1088 118 PHE C C 173.26 0.1 1 - 1089 118 PHE CA C 56.45 0.1 1 - 1090 118 PHE CB C 39.75 0.2 1 - 1091 118 PHE N N 123.62 0.1 1 - 1092 119 VAL H H 8.96 0.05 1 - 1093 119 VAL HA H 4.90 0.1 1 - 1094 119 VAL HB H 1.90 0.1 2 - 1095 119 VAL C C 175.36 0.1 1 - 1096 119 VAL CA C 58.45 0.1 1 - 1097 119 VAL CB C 34.55 0.2 1 - 1098 119 VAL N N 122.52 0.1 1 - 1099 120 ALA H H 8.81 0.05 1 - 1100 120 ALA HA H 4.90 0.1 1 - 1101 120 ALA HB H 1.60 0.1 1 - 1102 120 ALA C C 178.66 0.1 1 - 1103 120 ALA CA C 52.45 0.1 1 - 1104 120 ALA CB C 19.65 0.2 1 - 1105 120 ALA N N 128.32 0.1 1 - 1106 121 GLU H H 9.01 0.05 1 - 1107 121 GLU HA H 4.70 0.1 1 - 1108 121 GLU HB2 H 2.20 0.1 2 - 1109 121 GLU HB3 H 2.00 0.1 2 - 1110 121 GLU HG2 H 2.50 0.1 2 - 1111 121 GLU HG3 H 2.40 0.1 2 - 1112 121 GLU C C 177.06 0.1 1 - 1113 121 GLU CA C 56.75 0.1 1 - 1114 121 GLU CB C 30.95 0.2 1 - 1115 121 GLU CG C 36.45 0.2 1 - 1116 121 GLU N N 125.22 0.1 1 - 1117 122 GLU H H 8.90 0.05 1 - 1118 122 GLU HA H 4.50 0.1 1 - 1119 122 GLU HB2 H 2.20 0.1 2 - 1120 122 GLU HB3 H 2.00 0.1 2 - 1121 122 GLU HG2 H 2.40 0.1 2 - 1122 122 GLU C C 176.36 0.1 1 - 1123 122 GLU CA C 56.55 0.1 1 - 1124 122 GLU CB C 30.45 0.2 1 - 1125 122 GLU CG C 35.65 0.2 1 - 1126 122 GLU N N 124.82 0.1 1 - 1127 123 GLN H H 8.45 0.05 1 - 1128 123 GLN HA H 4.50 0.1 1 - 1129 123 GLN HB2 H 2.20 0.1 2 - 1130 123 GLN HB3 H 2.00 0.1 2 - 1131 123 GLN HG2 H 2.40 0.1 2 - 1132 123 GLN C C 174.86 0.1 1 - 1133 123 GLN CA C 55.65 0.1 1 - 1134 123 GLN CB C 30.45 0.2 1 - 1135 123 GLN CG C 33.95 0.2 1 - 1136 123 GLN N N 121.82 0.1 1 - 1137 124 ASP H H 8.05 0.05 1 - 1138 124 ASP HA H 4.40 0.1 1 - 1139 124 ASP HB2 H 2.70 0.1 2 - 1140 124 ASP HB3 H 2.60 0.1 2 - 1141 124 ASP CA C 55.65 0.1 1 - 1142 124 ASP CB C 41.85 0.2 1 - 1143 124 ASP N N 128.02 0.1 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr4811.str.corr b/train_model/shifts/bmr4811.str.corr deleted file mode 100644 index 2ab0d1d..0000000 --- a/train_model/shifts/bmr4811.str.corr +++ /dev/null @@ -1,903 +0,0 @@ -data_4811 - -#Corrected using PDB structure: 1HFZC -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 69 H HA 3.38 4.22 -# 78 C HA 5.01 3.72 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -# 57 N H 7.33 9.56 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#0.04 N/A N/A N/A -0.23 -0.14 -# -#bmr4811.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr4811.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A -0.23 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 N/A N/A N/A +/-0.37 +/-0.07 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.847 N/A N/A N/A 0.760 0.541 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.158 N/A N/A N/A 1.938 0.357 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -1H and 15N Chemical Shift Assignments for Apo-Recombinant Bovine -alpha-Lactalbumin -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Wijesinha-Bettoni Ramani T . - 2 Dobson Christopher M . - 3 Redfield Christina . . - - stop_ - - _BMRB_accession_number 4811 - _BMRB_flat_file_name bmr4811.str - _Entry_type new - _Submission_date 2000-08-17 - _Accession_date 2000-08-17 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 217 - '15N chemical shifts' 115 - - stop_ - - loop_ - _Related_BMRB_accession_number - - 4332 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Comparison of the Structural and Dynamical Properties of Holo- and Apo-Bovine -a-Lactalbumin by NMR Spectroscopy -; - _Citation_status 'in preparation' - _Citation_type journal - _MEDLINE_UI_code . - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Wijesinha-Bettoni Ramani T . - 2 Dobson Christopher M . - 3 Redfield Christina . . - - stop_ - - _Journal_abbreviation ? - _Journal_volume ? - _Page_first ? - _Page_last ? - _Year ? - - loop_ - _Keyword - - "apo bovine alpha-lactalbumin" - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_apo-BLA - _Saveframe_category molecular_system - - _Mol_system_name "apo bovine alpha-lactalbumin" - _Abbreviation_common "apo alpha-LA, apo-BLA" - _Enzyme_commission_number 2.4.1.22 - - loop_ - _Mol_system_component_name - _Mol_label - - "apo-BLA" $apo-BLA - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'all disulfide bound' - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1hfz ? . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_apo-BLA - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "apo bovine alpha-lactalbumin" - _Name_variant M90V - _Abbreviation_common "apo alpha-LA, apo-BLA" - _Mol_thiol_state 'all disulfide bound' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 124 - _Mol_residue_sequence -; -MEQLTKCEVFRELKDLKGYG -GVSLPEWVCTTFHTSGYDTE -AIVQNNDSTEYGLFQINNKI -WCKNDQDPHSSNICNISCDK -FKDDDLTDDIVCVKKILDKV -GINYWLAHKALCSEKLDQWL -CEKL -; - - loop_ - _Residue_seq_code - _Residue_author_seq_code - _Residue_label - - 1 1X MET 2 1 GLU 3 2 GLN 4 3 LEU 5 4 THR - 6 5 LYS 7 6 CYS 8 7 GLU 9 8 VAL 10 9 PHE - 11 10 ARG 12 11 GLU 13 12 LEU 14 13 LYS 15 14 ASP - 16 15 LEU 17 16 LYS 18 17 GLY 19 18 TYR 20 19 GLY - 21 20 GLY 22 21 VAL 23 22 SER 24 23 LEU 25 24 PRO - 26 25 GLU 27 26 TRP 28 27 VAL 29 28 CYS 30 29 THR - 31 30 THR 32 31 PHE 33 32 HIS 34 33 THR 35 34 SER - 36 35 GLY 37 36 TYR 38 37 ASP 39 38 THR 40 39 GLU - 41 40 ALA 42 41 ILE 43 42 VAL 44 43 GLN 45 44 ASN - 46 45 ASN 47 46 ASP 48 47 SER 49 48 THR 50 49 GLU - 51 50 TYR 52 51 GLY 53 52 LEU 54 53 PHE 55 54 GLN - 56 55 ILE 57 56 ASN 58 57 ASN 59 58 LYS 60 59 ILE - 61 60 TRP 62 61 CYS 63 62 LYS 64 63 ASN 65 64 ASP - 66 65 GLN 67 66 ASP 68 67 PRO 69 68 HIS 70 69 SER - 71 70 SER 72 71 ASN 73 72 ILE 74 73 CYS 75 74 ASN - 76 75 ILE 77 76 SER 78 77 CYS 79 78 ASP 80 79 LYS - 81 80 PHE 82 81 LYS 83 82 ASP 84 83 ASP 85 84 ASP - 86 85 LEU 87 86 THR 88 87 ASP 89 88 ASP 90 89 ILE - 91 90 VAL 92 91 CYS 93 92 VAL 94 93 LYS 95 94 LYS - 96 95 ILE 97 96 LEU 98 97 ASP 99 98 LYS 100 99 VAL - 101 100 GLY 102 101 ILE 103 102 ASN 104 103 TYR 105 104 TRP - 106 105 LEU 107 106 ALA 108 107 HIS 109 108 LYS 110 109 ALA - 111 110 LEU 112 111 CYS 113 112 SER 114 113 GLU 115 114 LYS - 116 115 LEU 117 116 ASP 118 117 GLN 119 118 TRP 120 119 LEU - 121 120 CYS 122 121 GLU 123 122 LYS 124 123 LEU - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-04-29 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PIR LABOZ "alpha-lactalbumin - bovine (tentativesequence)" 100.81 123 98 99 5e-70 - - stop_ - -save_ - - - ######################################## - # Molecular bond linkage definitions # - ######################################## - -save_crosslink_bonds - _Saveframe_category crosslink_bonds - - - loop_ - _Bond_order - _Bond_type - _Atom_one_mol_system_component_name - _Atom_one_residue_seq_code - _Atom_one_atom_name - _Atom_two_mol_system_component_name - _Atom_two_residue_seq_code - _Atom_two_atom_name - - single disulfide "apo-BLA" 6 SG "apo-BLA" 120 SG - single disulfide "apo-BLA" 28 SG "apo-BLA" 111 SG - single disulfide "apo-BLA" 73 SG "apo-BLA" 91 SG - single disulfide "apo-BLA" 61 SG "apo-BLA" 77 SG - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - _Secretion - - $apo-BLA bovine 9909 Eukaryota Metazoa Bos Primigenius milk - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_type - _Vector_name - - $apo-BLA 'recombinant technology' "E. coli" Escherichia coli . plasmid pet3a - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_apo-bla_15N_sample - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $apo-BLA 2.0 mM '[U-15N]' - EDTA 15 mM . - NaCl 0.5 M . - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_FELIX - _Saveframe_category software - - _Name FELIX - _Version 2.30 - - loop_ - _Task - - "data processing" - - stop_ - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer - _Saveframe_category NMR_spectrometer - - _Manufacturer 'Home-built' - _Model . - _Field_strength 750 - _Details -; - -Home-built. The home-built spectrometer consists of an Oxford Instruments magnet, -the GE-Omega data acquisition software and home-built probe. -; - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -2D 1H-15N HSQC -3D 1H-15N NOESY-HSQC -2D 1H pre-TOCSY COSY -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_Ca2+_free_conditions - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 7.1 0.1 n/a - temperature 293 1 K - 'ionic strength' 0.5 . M - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - _Details -; -The chemical shift of water at 20C has previously been determined with respect to -dioxane at 3.743ppm. 15N chemical shifts were referenced using the method of Live et -al. -; - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - _Indirect_shift_ratio_citation_label - - water H 1 protons ppm 4.80 internal direct . internal . . $ref_1 - TMS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329144 . - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_apo-bla_backbone1 - _Saveframe_category assigned_chemical_shifts - - _Details -; -The amides of Glu1, Asn45 and Glu121 exchange too rapidly with solvent at this pH to -give observable cross peaks in the spectra. Also, as in the holo protein, Leu105 and -Ala109, situated in the D-helix, cannot be assigned, presumably as they are broadened -beyond detection. In addition for the apo protein, the resonance of Asp87, which is -one of the ligand-binding residues, could not be identified. -; - - loop_ - _Sample_label - - $apo-bla_15N_sample - - stop_ - - _Sample_conditions_label $Ca2+_free_conditions - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name "apo-BLA" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 3 GLN H H 8.48 0.01 1 - 2 3 GLN HA H 4.54 0.01 1 - 3 3 GLN N N 121.68 0.01 1 - 4 4 LEU H H 8.28 0.01 1 - 5 4 LEU HA H 4.54 0.01 1 - 6 4 LEU N N 123.57 0.01 1 - 7 5 THR H H 8.19 0.01 1 - 8 5 THR HA H 4.63 0.01 1 - 9 5 THR N N 108.81 0.01 1 - 10 6 LYS H H 8.85 0.01 1 - 11 6 LYS HA H 3.69 0.01 1 - 12 6 LYS N N 120.15 0.01 1 - 13 7 CYS H H 8.58 0.01 1 - 14 7 CYS HA H 4.63 0.01 1 - 15 7 CYS N N 112.98 0.01 1 - 16 8 GLU H H 7.75 0.01 1 - 17 8 GLU HA H 4.07 0.01 1 - 18 8 GLU N N 121.57 0.01 1 - 19 9 VAL H H 8.21 0.01 1 - 20 9 VAL HA H 3.09 0.01 1 - 21 9 VAL N N 120.56 0.01 1 - 22 10 PHE H H 8.04 0.01 1 - 23 10 PHE HA H 3.56 0.01 1 - 24 10 PHE N N 117.60 0.01 1 - 25 11 ARG H H 7.30 0.01 1 - 26 11 ARG HA H 4.11 0.01 1 - 27 11 ARG N N 114.51 0.01 1 - 28 12 GLU H H 8.55 0.01 1 - 29 12 GLU HA H 4.07 0.01 1 - 30 12 GLU N N 117.42 0.01 1 - 31 13 LEU H H 7.88 0.01 1 - 32 13 LEU HA H 4.20 0.01 1 - 33 13 LEU N N 116.10 0.01 1 - 34 14 LYS H H 6.94 0.01 1 - 35 14 LYS HA H 3.86 0.01 1 - 36 14 LYS N N 119.20 0.01 1 - 37 15 ASP H H 9.30 0.01 1 - 38 15 ASP HA H 4.50 0.01 1 - 39 15 ASP N N 118.43 0.01 1 - 40 16 LEU H H 8.36 0.01 1 - 41 16 LEU HA H 4.11 0.01 1 - 42 16 LEU N N 116.75 0.01 1 - 43 17 LYS H H 7.76 0.01 1 - 44 17 LYS HA H 3.64 0.01 1 - 45 17 LYS N N 122.12 0.01 1 - 46 18 GLY H H 8.67 0.01 1 - 47 18 GLY HA2 H 3.47 0.01 2 - 48 18 GLY HA3 H 4.20 0.01 2 - 49 18 GLY N N 118.19 0.01 1 - 50 19 TYR H H 8.37 0.01 1 - 51 19 TYR HA H 4.16 0.01 1 - 52 19 TYR N N 127.01 0.01 1 - 53 20 GLY H H 8.92 0.01 1 - 54 20 GLY N N 117.64 0.01 1 - 55 21 GLY H H 8.04 0.01 1 - 56 21 GLY HA2 H 3.64 0.01 2 - 57 21 GLY HA3 H 4.11 0.01 2 - 58 21 GLY N N 104.95 0.01 1 - 59 22 VAL H H 7.11 0.01 1 - 60 22 VAL HA H 3.73 0.01 1 - 61 22 VAL N N 122.56 0.01 1 - 62 23 SER H H 8.16 0.01 1 - 63 23 SER HA H 4.63 0.01 1 - 65 24 LEU H H 9.65 0.01 1 - 66 24 LEU N N 119.82 0.01 1 - 67 26 GLU H H 7.03 0.01 1 - 68 26 GLU HA H 3.77 0.01 1 - 69 26 GLU N N 112.50 0.01 1 - 70 27 TRP H H 8.22 0.01 1 - 71 27 TRP HA H 4.59 0.01 1 - 72 27 TRP N N 123.23 0.01 1 - 73 28 VAL H H 8.91 0.01 1 - 74 28 VAL HA H 3.47 0.01 1 - 75 28 VAL N N 123.26 0.01 1 - 76 29 CYS H H 7.61 0.01 1 - 77 29 CYS N N 120.17 0.01 1 - 78 30 THR H H 8.40 0.01 1 - 79 30 THR N N 117.56 0.01 1 - 80 31 THR H H 8.81 0.01 1 - 81 31 THR N N 113.98 0.01 1 - 82 32 PHE H H 7.76 0.01 1 - 83 32 PHE N N 125.20 0.01 1 - 84 33 HIS H H 7.55 0.01 1 - 85 33 HIS HA H 4.07 0.01 1 - 86 33 HIS N N 116.56 0.01 1 - 87 34 THR H H 7.85 0.01 1 - 88 34 THR HA H 4.16 0.01 1 - 89 34 THR N N 115.84 0.01 1 - 90 35 SER H H 8.24 0.01 1 - 91 35 SER HA H 4.59 0.01 1 - 92 35 SER N N 110.87 0.01 1 - 93 36 GLY H H 7.99 0.01 1 - 94 36 GLY HA2 H 3.56 0.01 2 - 95 36 GLY HA3 H 3.17 0.01 2 - 96 36 GLY N N 116.20 0.01 1 - 97 37 TYR H H 7.02 0.01 1 - 98 37 TYR HA H 3.90 0.01 1 - 99 37 TYR N N 105.64 0.01 1 - 100 38 ASP H H 7.19 0.01 1 - 101 38 ASP HA H 4.84 0.01 1 - 102 38 ASP N N 118.41 0.01 1 - 103 39 THR H H 7.76 0.01 1 - 104 39 THR HA H 3.98 0.01 1 - 105 39 THR N N 115.04 0.01 1 - 106 40 GLU H H 8.26 0.01 1 - 107 40 GLU HA H 4.59 0.01 1 - 108 40 GLU N N 115.45 0.01 1 - 109 41 ALA H H 6.88 0.01 1 - 110 41 ALA HA H 3.94 0.01 1 - 111 41 ALA N N 122.36 0.01 1 - 112 42 ILE H H 8.06 0.01 1 - 113 42 ILE HA H 4.24 0.01 1 - 114 42 ILE N N 121.38 0.01 1 - 115 43 VAL H H 8.63 0.01 1 - 116 43 VAL HA H 4.24 0.01 1 - 117 43 VAL N N 128.20 0.01 1 - 118 44 GLN H H 8.83 0.01 1 - 119 44 GLN HA H 4.76 0.01 1 - 121 45 ASN H H 8.83 0.01 1 - 122 45 ASN HA H 5.01 0.01 1 - 123 45 ASN N N 124.12 0.01 1 - 124 47 ASP H H 8.62 0.01 1 - 125 47 ASP N N 117.56 0.01 1 - 126 48 SER H H 7.82 0.01 1 - 127 48 SER HA H 4.89 0.01 1 - 128 48 SER N N 113.29 0.01 1 - 129 49 THR H H 8.58 0.01 1 - 130 49 THR HA H 5.01 0.01 1 - 131 49 THR N N 118.39 0.01 1 - 132 50 GLU H H 8.87 0.01 1 - 133 50 GLU HA H 4.63 0.01 1 - 134 50 GLU N N 124.60 0.01 1 - 135 51 TYR H H 8.42 0.01 1 - 136 51 TYR N N 117.39 0.01 1 - 137 52 GLY H H 9.56 0.01 1 - 138 52 GLY N N 110.58 0.01 1 - 139 53 LEU H H 10.44 0.01 1 - 140 53 LEU N N 123.42 0.01 1 - 141 54 PHE H H 9.56 0.01 1 - 142 54 PHE N N 110.58 0.01 1 - 143 55 GLN H H 8.07 0.01 1 - 144 55 GLN HA H 3.64 0.01 1 - 145 55 GLN N N 116.61 0.01 1 - 146 56 ILE H H 8.22 0.01 1 - 147 56 ILE HA H 3.64 0.01 1 - 148 56 ILE N N 124.80 0.01 1 - 149 57 ASN H H 7.47 0.01 1 - 150 57 ASN HA H 5.87 0.01 1 - 151 57 ASN N N 125.24 0.01 1 - 152 58 ASN H H 8.48 0.01 1 - 153 58 ASN HA H 5.35 0.01 1 - 154 58 ASN N N 118.19 0.01 1 - 155 59 LYS H H 8.84 0.01 1 - 156 59 LYS HA H 4.33 0.01 1 - 157 59 LYS N N 119.53 0.01 1 - 158 60 ILE H H 7.74 0.01 1 - 159 60 ILE HA H 4.24 0.01 1 - 160 60 ILE N N 112.06 0.01 1 - 161 61 TRP H H 6.53 0.01 1 - 162 61 TRP HA H 4.54 0.01 1 - 163 61 TRP N N 118.07 0.01 1 - 164 62 CYS H H 8.18 0.01 1 - 165 62 CYS HA H 5.87 0.01 1 - 166 62 CYS N N 112.58 0.01 1 - 167 63 LYS H H 8.29 0.01 1 - 168 63 LYS HA H 4.97 0.01 1 - 169 63 LYS N N 122.55 0.01 1 - 170 64 ASN H H 8.67 0.01 1 - 171 64 ASN N N 128.08 0.01 1 - 172 65 ASP H H 8.21 0.01 1 - 173 65 ASP HA H 4.37 0.01 1 - 174 65 ASP N N 114.42 0.01 1 - 175 66 GLN H H 7.98 0.01 1 - 176 66 GLN HA H 4.16 0.01 1 - 178 67 ASP H H 7.88 0.01 1 - 179 67 ASP HA H 5.36 0.01 1 - 180 67 ASP N N 113.40 0.01 1 - 181 69 HIS H H 7.72 0.01 1 - 182 69 HIS HA H 3.34 0.01 1 - 183 69 HIS N N 115.72 0.01 1 - 184 70 SER H H 6.99 0.01 1 - 185 70 SER HA H 4.37 0.01 1 - 186 70 SER N N 112.86 0.01 1 - 187 71 SER H H 8.15 0.01 1 - 188 71 SER N N 121.84 0.01 1 - 189 72 ASN H H 8.02 0.01 1 - 190 72 ASN HA H 3.60 0.01 1 - 191 72 ASN N N 116.73 0.01 1 - 192 73 ILE H H 8.85 0.01 1 - 193 73 ILE HA H 3.60 0.01 1 - 194 73 ILE N N 120.15 0.01 1 - 195 74 CYS H H 9.62 0.01 1 - 196 74 CYS HA H 4.24 0.01 1 - 197 74 CYS N N 113.15 0.01 1 - 198 75 ASN H H 8.08 0.01 1 - 199 75 ASN HA H 4.16 0.01 1 - 200 75 ASN N N 120.89 0.01 1 - 201 76 ILE H H 9.32 0.01 1 - 202 76 ILE HA H 4.33 0.01 1 - 203 76 ILE N N 120.55 0.01 1 - 204 77 SER H H 7.86 0.01 1 - 205 77 SER HA H 4.97 0.01 1 - 206 77 SER N N 120.32 0.01 1 - 207 78 CYS H H 8.58 0.01 1 - 208 78 CYS HA H 4.97 0.01 1 - 209 78 CYS N N 124.51 0.01 1 - 210 79 ASP H H 8.13 0.01 1 - 211 79 ASP HA H 3.99 0.01 1 - 212 79 ASP N N 113.60 0.01 1 - 213 80 LYS H H 7.75 0.01 1 - 214 80 LYS HA H 3.99 0.01 1 - 215 80 LYS N N 121.15 0.01 1 - 216 81 PHE H H 7.56 0.01 1 - 217 81 PHE HA H 5.31 0.01 1 - 218 81 PHE N N 116.11 0.01 1 - 219 82 LYS H H 7.20 0.01 1 - 220 82 LYS N N 114.27 0.01 1 - 221 83 ASP H H 7.81 0.01 1 - 222 83 ASP HA H 4.80 0.01 1 - 223 83 ASP N N 120.25 0.01 1 - 224 84 ASP H H 8.40 0.01 1 - 225 84 ASP HA H 4.41 0.01 1 - 226 84 ASP N N 116.23 0.01 1 - 227 85 ASP H H 8.12 0.01 1 - 228 85 ASP HA H 4.89 0.01 1 - 229 85 ASP N N 118.72 0.01 1 - 230 86 LEU H H 8.70 0.01 1 - 232 87 THR H H 8.40 0.01 1 - 233 87 THR HA H 3.69 0.01 1 - 234 87 THR N N 115.18 0.01 1 - 235 89 ASP H H 9.44 0.01 1 - 236 89 ASP HA H 3.81 0.01 1 - 237 89 ASP N N 119.44 0.01 1 - 238 90 ILE H H 8.49 0.01 1 - 239 90 ILE HA H 2.79 0.01 1 - 240 90 ILE N N 116.61 0.01 1 - 241 91 VAL H H 7.65 0.01 1 - 242 91 VAL HA H 3.34 0.01 1 - 243 91 VAL N N 118.42 0.01 1 - 244 92 CYS H H 7.66 0.01 1 - 245 92 CYS N N 116.97 0.01 1 - 246 93 VAL H H 8.96 0.01 1 - 247 93 VAL HA H 3.04 0.01 1 - 248 93 VAL N N 121.55 0.01 1 - 249 94 LYS H H 7.75 0.01 1 - 250 94 LYS HA H 3.47 0.01 1 - 251 94 LYS N N 116.94 0.01 1 - 252 95 LYS H H 7.05 0.01 1 - 253 95 LYS HA H 4.11 0.01 1 - 254 95 LYS N N 117.36 0.01 1 - 255 96 ILE H H 8.15 0.01 1 - 256 96 ILE HA H 3.04 0.01 1 - 257 96 ILE N N 121.56 0.01 1 - 258 97 LEU H H 9.17 0.01 1 - 259 97 LEU HA H 3.77 0.01 1 - 260 97 LEU N N 121.25 0.01 1 - 261 98 ASP H H 8.47 0.01 1 - 262 98 ASP HA H 4.41 0.01 1 - 263 98 ASP N N 118.01 0.01 1 - 264 99 LYS H H 7.99 0.01 1 - 265 99 LYS HA H 4.50 0.01 1 - 266 99 LYS N N 118.08 0.01 1 - 267 100 VAL H H 8.94 0.01 1 - 268 100 VAL HA H 4.50 0.01 1 - 269 100 VAL N N 114.22 0.01 1 - 270 101 GLY H H 8.24 0.01 1 - 271 101 GLY HA2 H 4.67 0.01 2 - 272 101 GLY HA3 H 4.24 0.01 2 - 273 101 GLY N N 110.05 0.01 1 - 274 102 ILE H H 8.33 0.01 1 - 275 102 ILE HA H 4.37 0.01 1 - 276 102 ILE N N 117.14 0.01 1 - 277 103 ASN H H 8.28 0.01 1 - 278 103 ASN HA H 4.54 0.01 1 - 279 103 ASN N N 115.97 0.01 1 - 280 104 TYR H H 7.53 0.01 1 - 281 104 TYR HA H 3.81 0.01 1 - 283 105 TRP H H 8.27 0.01 1 - 284 105 TRP HA H 4.33 0.01 1 - 285 105 TRP N N 117.33 0.01 1 - 286 107 ALA H H 8.67 0.01 1 - 287 107 ALA HA H 4.03 0.01 1 - 288 107 ALA N N 115.65 0.01 1 - 289 108 HIS H H 7.77 0.01 1 - 290 108 HIS HA H 4.03 0.01 1 - 292 109 LYS H H 8.56 0.01 1 - 293 109 LYS N N 118.26 0.01 1 - 294 111 LEU H H 7.82 0.01 1 - 295 111 LEU HA H 4.59 0.01 1 - 296 111 LEU N N 113.70 0.01 1 - 297 112 CYS H H 7.42 0.01 1 - 298 112 CYS HA H 5.10 0.01 1 - 299 112 CYS N N 116.82 0.01 1 - 300 113 SER H H 8.11 0.01 1 - 301 113 SER HA H 4.46 0.01 1 - 302 113 SER N N 110.82 0.01 1 - 303 114 GLU H H 7.77 0.01 1 - 304 114 GLU HA H 4.54 0.01 1 - 305 114 GLU N N 118.26 0.01 1 - 306 115 LYS H H 8.82 0.01 1 - 307 115 LYS HA H 4.11 0.01 1 - 308 115 LYS N N 118.37 0.01 1 - 309 116 LEU H H 8.56 0.01 1 - 310 116 LEU HA H 4.54 0.01 1 - 311 116 LEU N N 119.40 0.01 1 - 312 117 ASP H H 8.40 0.01 1 - 313 117 ASP HA H 4.20 0.01 1 - 314 117 ASP N N 117.56 0.01 1 - 315 118 GLN H H 8.11 0.01 1 - 316 118 GLN HA H 4.03 0.01 1 - 317 118 GLN N N 115.73 0.01 1 - 318 119 TRP H H 7.86 0.01 1 - 319 119 TRP HA H 4.54 0.01 1 - 320 119 TRP N N 121.30 0.01 1 - 321 120 LEU H H 6.97 0.01 1 - 322 120 LEU HA H 4.24 0.01 1 - 324 121 CYS H H 7.08 0.01 1 - 325 121 CYS HA H 4.24 0.01 1 - 326 121 CYS N N 118.52 0.01 1 - 327 123 LYS H H 8.12 0.01 1 - 328 123 LYS HA H 4.29 0.01 1 - 330 124 LEU H H 7.86 0.01 1 - 331 124 LEU HA H 4.16 0.01 1 - - stop_ - -save_ - - -####################################### -# Cited references within the entry # -####################################### - -save_ref_1 - _Saveframe_category citation - - _Citation_full -; -Live, D.H., Davis, D.G., Agosta, W.C. and Cowburn, D. J. (1984) -J.Am. Chem. Soc. Vol 106, 1939-1941. -; - -save_ - diff --git a/train_model/shifts/bmr4836.str.corr b/train_model/shifts/bmr4836.str.corr deleted file mode 100644 index eecf638..0000000 --- a/train_model/shifts/bmr4836.str.corr +++ /dev/null @@ -1,2116 +0,0 @@ -data_4836 - -#Corrected using PDB structure: 2H9HA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 53 E HA 4.66 3.32 -# 57 F HA 5.88 5.07 -#123 V HA 5.03 4.03 -#140 K HA 4.00 5.18 -#188 L HA 5.44 4.32 -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 16 F CB 34.21 41.79 -#176 L CB 38.01 43.85 -#177 V CB 28.75 34.17 -# -#After reference correction, the following residues still -#have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 84 D C 178.11 172.97 -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -#195 G N 96.94 114.50 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -# 84 D H 8.92 6.05 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.07 0.41 0.67 -0.09 0.71 0.06 -# -#bmr4836.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr4836.str file): -#HA CA CB CO N HN -#N/A +0.54 +0.54 -0.09 +0.71 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.02 +/-0.10 +/-0.13 +/-0.12 +/-0.27 +/-0.05 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.774 0.973 0.993 0.751 0.858 0.671 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.167 0.761 0.870 0.865 1.937 0.337 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Complete 1H, 13C and 15N Backbone Assignments for the Hepatitis A Virus 3C -Protease -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Bjorndahl Trent C. . - 2 Watson Scott M. . - 3 Slupsky Carolyn M. . - 4 Spyracopoulos Leo . . - 5 Sykes Brian D. . - 6 Wishart David S. . - - stop_ - - _BMRB_accession_number 4836 - _BMRB_flat_file_name bmr4836.str - _Entry_type new - _Submission_date 2000-09-19 - _Accession_date 2000-09-19 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 414 - '13C chemical shifts' 615 - '15N chemical shifts' 206 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2003-01-13 update author "update of chemical shifts" - 2000-11-09 original author "original release" - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Letter to the Editor: Complete 1H, 13C and 15N backbone assignments for the -hepatitis A virus 3C protease -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code . - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Bjorndahl Trent C. . - 2 Watson M. Scott . - 3 Slupsky Carolyn M. . - 4 Spyracopoulos Leo . . - 5 Sykes Brian D. . - 6 Wishart David S. . - - stop_ - - _Journal_abbreviation 'J. Biomol. NMR' - _Journal_volume 19 - _Journal_issue 2 - _Page_first 187 - _Page_last 188 - _Year 2001 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_HAV3C - _Saveframe_category molecular_system - - _Mol_system_name 'Hepatitis A 3C Protease monomer' - _Abbreviation_common HAV3C - _Enzyme_commission_number 3.4.22.28 - - loop_ - _Mol_system_component_name - _Mol_label - - 'Hepatis A 3C Protease' $HAV3C - - stop_ - - _System_molecular_weight 23976.59 - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'all free' - - loop_ - _Biological_function - - hydrolase - - stop_ - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_relation_type - _Database_entry_details - - PDB 1QA7 . . . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_HAV3C - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common HAV3C - _Name_variant . - _Abbreviation_common HAV3C - _Enzyme_commission_number . - _Molecular_mass 23976.59 - _Mol_thiol_state 'all free' - _Details -; - -Proteolytic processes the RNA translated polyprotein of Hepatitis A viruses -; - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 217 - _Mol_residue_sequence -; -STLEIAGLVRKNLVQFGVGE -KNGSVRWVMNALGVKDDWLL -VPSHAYKFEKDYEMMEFYFN -RGGTYYSISAGNVVIQSLDV -GFQDVVLMKVPTIPKFRDIT -QHFIKKGDVPRALNRLATLV -TTVNGTPMLISEGPLKMEEK -ATYVHKKNDGTTVDLTVDQA -WRGKGEGLPGMCGGALVSSN -QSIQNAILGIHVAGGNSILV -AKLVTQEMFQNIDKKIE -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 SER 2 THR 3 LEU 4 GLU 5 ILE - 6 ALA 7 GLY 8 LEU 9 VAL 10 ARG - 11 LYS 12 ASN 13 LEU 14 VAL 15 GLN - 16 PHE 17 GLY 18 VAL 19 GLY 20 GLU - 21 LYS 22 ASN 23 GLY 24 SER 25 VAL - 26 ARG 27 TRP 28 VAL 29 MET 30 ASN - 31 ALA 32 LEU 33 GLY 34 VAL 35 LYS - 36 ASP 37 ASP 38 TRP 39 LEU 40 LEU - 41 VAL 42 PRO 43 SER 44 HIS 45 ALA - 46 TYR 47 LYS 48 PHE 49 GLU 50 LYS - 51 ASP 52 TYR 53 GLU 54 MET 55 MET - 56 GLU 57 PHE 58 TYR 59 PHE 60 ASN - 61 ARG 62 GLY 63 GLY 64 THR 65 TYR - 66 TYR 67 SER 68 ILE 69 SER 70 ALA - 71 GLY 72 ASN 73 VAL 74 VAL 75 ILE - 76 GLN 77 SER 78 LEU 79 ASP 80 VAL - 81 GLY 82 PHE 83 GLN 84 ASP 85 VAL - 86 VAL 87 LEU 88 MET 89 LYS 90 VAL - 91 PRO 92 THR 93 ILE 94 PRO 95 LYS - 96 PHE 97 ARG 98 ASP 99 ILE 100 THR - 101 GLN 102 HIS 103 PHE 104 ILE 105 LYS - 106 LYS 107 GLY 108 ASP 109 VAL 110 PRO - 111 ARG 112 ALA 113 LEU 114 ASN 115 ARG - 116 LEU 117 ALA 118 THR 119 LEU 120 VAL - 121 THR 122 THR 123 VAL 124 ASN 125 GLY - 126 THR 127 PRO 128 MET 129 LEU 130 ILE - 131 SER 132 GLU 133 GLY 134 PRO 135 LEU - 136 LYS 137 MET 138 GLU 139 GLU 140 LYS - 141 ALA 142 THR 143 TYR 144 VAL 145 HIS - 146 LYS 147 LYS 148 ASN 149 ASP 150 GLY - 151 THR 152 THR 153 VAL 154 ASP 155 LEU - 156 THR 157 VAL 158 ASP 159 GLN 160 ALA - 161 TRP 162 ARG 163 GLY 164 LYS 165 GLY - 166 GLU 167 GLY 168 LEU 169 PRO 170 GLY - 171 MET 172 CYS 173 GLY 174 GLY 175 ALA - 176 LEU 177 VAL 178 SER 179 SER 180 ASN - 181 GLN 182 SER 183 ILE 184 GLN 185 ASN - 186 ALA 187 ILE 188 LEU 189 GLY 190 ILE - 191 HIS 192 VAL 193 ALA 194 GLY 195 GLY - 196 ASN 197 SER 198 ILE 199 LEU 200 VAL - 201 ALA 202 LYS 203 LEU 204 VAL 205 THR - 206 GLN 207 GLU 208 MET 209 PHE 210 GLN - 211 ASN 212 ILE 213 ASP 214 LYS 215 LYS - 216 ILE 217 GLU - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-04-01 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1QA7 "A Chain A, Crystal Complex Of The 3c ProteinaseFrom Hepatitis A Virus With Its Inhibitor AndImplications For The Polyprotein Processing In Hav" 100.93 215 100 100 10e-119 - PDB 1HAV "A Chain A, Hepatitis A Virus 3c Proteinase" 100.00 217 100 100 1e-121 - PDB 1QA7 "B Chain B, Crystal Complex Of The 3c ProteinaseFrom Hepatitis A Virus With Its Inhibitor AndImplications For The Polyprotein Processing In Hav" 99.09 219 100 100 1e-120 - DBJ BAA35102.1 "polyprotein [Hepatitis A virus]" 9.74 2227 100 100 1e-121 - DBJ BAA35103.1 "polyprotein [Hepatitis A virus]" 9.74 2227 100 100 1e-121 - DBJ BAA35105.1 "polyprotein [Hepatitis A virus]" 9.74 2227 100 100 1e-121 - DBJ BAA35106.1 "polyprotein [Hepatitis A virus]" 9.74 2227 100 100 1e-121 - DBJ BAA35107.1 "polyprotein [Hepatitis A virus]" 9.74 2227 100 100 1e-121 - EMBL CAA33491.1 "unnamed protein product [Hepatitis Avirus]" 24.35 891 99 100 1e-120 - EMBL CAA58281.1 "unnamed protein product [Hepatitis A virus]" 9.78 2218 99 100 1e-120 - EMBL CAA53024.1 "unnamed protein product [Hepatitis A virus]" 9.78 2218 99 99 1e-119 - EMBL CAA53025.1 "unnamed protein product [Hepatitis A virus]" 9.74 2227 99 99 1e-120 - EMBL CAA53026.1 "unnamed protein product [Hepatitis A virus]" 9.74 2227 100 100 1e-121 - GenBank AAA45466.1 "polyprotein b (alt.)" 9.75 2225 100 100 1e-121 - GenBank AAA45471.1 polyprotein 9.74 2227 100 100 1e-121 - GenBank AAA45474.1 "hepatitis virus A polyprotein precursor" 9.74 2227 100 100 1e-121 - GenBank AAF80114.1 "polyprotein precursor [Hepatitis A virus]" 9.74 2227 100 100 1e-121 - GenBank AAM08224.1 "polyprotein [Hepatitis A virus]" 9.74 2227 100 100 1e-121 - PIR S31816 "genome polyprotein - human hepatitis A virus(fragment)" 29.09 746 99 99 1e-119 - PIR GNNYHB "genome polyprotein - human hepatitis A virus(strain MBB)" 9.74 2227 100 100 1e-121 - PIR GNNYHM "genome polyprotein - human hepatitis A virus(strain HM-175, wild type)" 9.74 2227 100 100 1e-121 - PIR GNNYHR "genome polyprotein - human hepatitis A virus" 9.74 2227 100 100 1e-121 - PIR GNNYMK "genome polyprotein - human hepatitis A virus(strain HM-175/ 7MK-5, attenuated HAV)" 9.74 2227 100 100 1e-121 - REF NP_740558.1 "3C mature peptide [Hepatitis A virus]" 99.09 219 100 100 1e-121 - REF NP_041008.1 "polyprotein b (alt.) [Hepatitis A virus]" 9.75 2225 100 100 1e-121 - REF NP_041007.1 "polyprotein a (alt.) [Hepatitis A virus]" 9.74 2227 100 100 1e-121 - SWISS-PROT P26580 "POLG_HPAV2 Genome polyprotein [Contains: Coatprotein VP4 (P1A); Coat protein VP2 (P1B); Coat proteinVP3 (P1C); Coat protein VP1 (P1D); Core protein P2A; Coreprotein P2B; Core protein P2C; Probable protein P3A;Probable protein P3B; Probable protein P3C; RNA-directedRNA polymerase P3D ]" 9.75 2226 99 100 1e-120 - SWISS-PROT P26582 "POLG_HPAV8 Genome polyprotein [Contains: Coatprotein VP4 (P1A); Coat protein VP2 (P1B); Coat proteinVP3 (P1C); Coat protein VP1 (P1D); Core protein P2A; Coreprotein P2B; Core protein P2C; Probable protein P3A;Probable protein P3B; Probable protein P3C; RNA-directedRNA polymerase P3D ]" 9.75 2226 99 100 1e-120 - SWISS-PROT P06441 "POLG_HPAVL Genome polyprotein [Contains: Coatprotein VP4 (P1A); Coat protein VP2 (P1B); Coat proteinVP3 (P1C); Coat protein VP1 (P1D); Core protein P2A; Coreprotein P2B; Core protein P2C; Probable protein P3A;Probable protein P3B; Probable protein P3C; RNA-directedRNA polymerase P3D ]" 9.74 2227 100 100 1e-121 - SWISS-PROT P08617 "POLG_HPAVH Genome polyprotein [Contains: Coatprotein VP4 (P1A); Coat protein VP2 (P1B); Coat proteinVP3 (P1C); Coat protein VP1 (P1D); Core protein P2A; Coreprotein P2B; Core protein P2C; Probable protein P3A;Probable protein P3B; Probable protein P3C; RNA-directedRNA polymerase P3D ]" 9.74 2227 100 100 1e-121 - SWISS-PROT P13901 "POLG_HPAVM Genome polyprotein [Contains: Coatprotein VP4 (P1A); Coat protein VP2 (P1B); Coat proteinVP3 (P1C); Coat protein VP1 (P1D); Core protein P2A; Coreprotein P2B; Core protein P2C; Probable protein P3A;Probable protein P3B; Probable protein P3C; RNA-directedRNA polymerase P3D ]" 9.74 2227 100 100 1e-121 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _Organism_acronym - _ICTVdb_decimal_code - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - _Strain - _Plasmid - _Gene_mnemonic - - $HAV3C 'Hepatitis A' HAV 52.0.3.0.001 39112 Virus Flaviviridae Hepatitis . A pHAV-3CEX lac - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_type - _Vector_name - - $HAV3C 'recombinant technology' 'E. coli' Escherichia coli 'MM294 and CT16' plasmid pHAV-3CEX - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $HAV3C 1 mM '[U-15N]' - KH2PO4 20 mM . - NaCl 100 mM . - - stop_ - -save_ - - -save_sample_2 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $HAV3C 1 mM '[U-15N; U-13C]' - KH2PO4 20 mM . - NaCl 100 mM . - - stop_ - -save_ - - -save_sample_3 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $HAV3C 1 mM '[U-15N; U-13C; U-2H]' - KH2PO4 20 mM . - NaCl 100 mM . - - stop_ - -save_ - - -save_sample_4 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $HAV3C 1 mM '[98% 15N]-Gly' - KH2PO4 20 mM . - NaCl 100 mM . - - stop_ - -save_ - - -save_sample_5 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $HAV3C 1 mM '[98% 15N]-Leu' - KH2PO4 20 mM . - NaCl 100 mM . - - stop_ - -save_ - - -save_sample_6 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $HAV3C 1 mM '[98% 15N]-Ile' - KH2PO4 20 mM . - NaCl 100 mM . - - stop_ - -save_ - - -save_sample_7 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $HAV3C 1 mM '[98% 15N]-Val' - KH2PO4 20 mM . - NaCl 100 mM . - - stop_ - -save_ - - -save_sample_8 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $HAV3C 1 mM '[98% 15N]-Lys' - KH2PO4 20 mM . - NaCl 100 mM . - - stop_ - -save_ - - -save_sample_9 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $HAV3C 1 mM '[98% 15N]-Ala' - KH2PO4 20 mM . - NaCl 100 mM . - - stop_ - -save_ - - -save_sample_10 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $HAV3C 1 mM '[98% 15N]-Phe' - KH2PO4 20 mM . - NaCl 100 mM . - - stop_ - -save_ - - - ############################# - # Purity of the molecules # - ############################# - -save_sample_mol_purity - _Saveframe_category sample_mol_purity - - _Sample_label $sample_1 - - loop_ - _Mol_label - _Mol_purity_value - _Mol_purity_value_units - _Mol_purity_measurement_method - - $HAV3C 95 % 'SDS gel electrophoresis' - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_NMR-PIPE - _Saveframe_category software - - _Name NMR-PIPE - - loop_ - _Task - - 'specta processing' - 'peak picking' - 'spectral analysis' - - stop_ - - loop_ - _Platform_vendor - _Platform_model - _Operating_system - _Operating_system_version - - SGI 'Indigo 2' Irix 5.3 - - stop_ - -save_ - - -save_PIPP - _Saveframe_category software - - _Name PIPP - - loop_ - _Task - - 'peak picking' - 'spectral analysis' - - stop_ - - loop_ - _Platform_vendor - _Platform_model - _Operating_system - _Operating_system_version - - SGI 'Indigo 2' Irix 5.3 - - stop_ - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model Unity - _Field_strength 500 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_experiment_label - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -HNCO -; - - loop_ - _Acquisition_dimension_ID - _Detected_atom_type - _Spectrometer_carrier_frequency - _Acquisition_time - _Mixing_time - _Spectral_width - _Spectral_folding - _Data_point_number - _Data_point_type - _Data_point_spacing - - D1 H 4.739 64ms . 6000Hz no 2048 complex linear - - stop_ - -save_ - - -####################### -# Sample conditions # -####################### - -save_conditions_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 5.4 0.1 n/a - temperature 298 1 K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0 external direct external . . . - DSS C 13 'methyl protons' ppm 0 external indirect . . . 0.25144954 - DSS N 15 'methyl protons' ppm 0 external indirect . . . 0.10132900 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shifts - _Saveframe_category assigned_chemical_shifts - - _Details -; - -There are deuterium isotope effects for the CA, CB and N chemical shifts. These -effects can result in an average upfield shifts of 0.43, 0.82 and 0.25 respectively -(Gardner, K. H. et al, Biochemistry, 36, 1389-1401). -; - - loop_ - _Sample_label - - $sample_1 - $sample_2 - $sample_3 - $sample_4 - $sample_5 - $sample_6 - $sample_7 - $sample_8 - $sample_9 - $sample_10 - - stop_ - - _Sample_conditions_label $conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name 'Hepatis A 3C Protease' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 SER C C 172.38 0.2 1 - 2 1 SER CA C 57.43 0.2 1 - 3 1 SER CB C 64.27 0.2 1 - 4 2 THR H H 9.03 0.02 1 - 5 2 THR HA H 4.17 0.02 1 - 6 2 THR C C 175.43 0.2 1 - 7 2 THR CA C 67.04 0.2 1 - 8 2 THR CB C 68.55 0.2 1 - 9 2 THR N N 120.31 0.2 1 - 10 3 LEU H H 8.22 0.02 1 - 11 3 LEU HA H 3.97 0.02 1 - 12 3 LEU C C 179.80 0.2 1 - 13 3 LEU CA C 57.88 0.2 1 - 14 3 LEU CB C 40.97 0.2 1 - 15 3 LEU N N 120.18 0.2 1 - 16 4 GLU H H 7.75 0.02 1 - 17 4 GLU HA H 3.98 0.02 1 - 18 4 GLU C C 179.39 0.2 1 - 19 4 GLU CA C 59.21 0.2 1 - 20 4 GLU CB C 29.33 0.2 1 - 21 4 GLU N N 121.46 0.2 1 - 22 5 ILE H H 7.45 0.02 1 - 23 5 ILE HA H 4.11 0.02 1 - 24 5 ILE C C 178.41 0.2 1 - 25 5 ILE CA C 61.56 0.2 1 - 26 5 ILE CB C 34.79 0.2 1 - 27 5 ILE N N 120.43 0.2 1 - 28 6 ALA H H 9.15 0.02 1 - 29 6 ALA HA H 3.88 0.02 1 - 30 6 ALA C C 179.49 0.2 1 - 31 6 ALA CA C 55.59 0.2 1 - 32 6 ALA CB C 18.15 0.2 1 - 33 6 ALA N N 122.87 0.2 1 - 34 7 GLY H H 7.86 0.02 1 - 35 7 GLY HA2 H 3.93 0.02 1 - 36 7 GLY HA3 H 3.84 0.02 1 - 37 7 GLY C C 176.04 0.2 1 - 38 7 GLY CA C 47.23 0.2 1 - 39 7 GLY N N 104.74 0.2 1 - 40 8 LEU H H 7.31 0.02 1 - 41 8 LEU HA H 4.02 0.02 1 - 42 8 LEU C C 179.97 0.2 1 - 43 8 LEU CA C 57.67 0.2 1 - 44 8 LEU CB C 41.21 0.2 1 - 45 8 LEU N N 122.40 0.2 1 - 46 9 VAL H H 8.24 0.02 1 - 47 9 VAL HA H 4.36 0.02 1 - 48 9 VAL C C 178.00 0.2 1 - 49 9 VAL CA C 66.70 0.2 1 - 50 9 VAL CB C 31.47 0.2 1 - 51 9 VAL N N 118.95 0.2 1 - 52 10 ARG H H 8.61 0.02 1 - 53 10 ARG HA H 3.91 0.02 1 - 54 10 ARG C C 179.02 0.2 1 - 55 10 ARG CA C 60.06 0.2 1 - 56 10 ARG CB C 29.09 0.2 1 - 57 10 ARG N N 117.63 0.2 1 - 58 11 LYS H H 7.29 0.02 1 - 59 11 LYS HA H 4.26 0.02 1 - 60 11 LYS C C 176.50 0.2 1 - 61 11 LYS CA C 58.29 0.2 1 - 62 11 LYS CB C 31.94 0.2 1 - 63 11 LYS N N 116.33 0.2 1 - 64 12 ASN H H 7.61 0.02 1 - 65 12 ASN HA H 5.02 0.02 1 - 66 12 ASN C C 173.92 0.2 1 - 67 12 ASN CA C 52.51 0.2 1 - 68 12 ASN CB C 38.83 0.2 1 - 69 12 ASN N N 119.34 0.2 1 - 70 13 LEU H H 7.53 0.02 1 - 71 13 LEU HA H 4.96 0.02 1 - 72 13 LEU C C 177.10 0.2 1 - 73 13 LEU CA C 55.95 0.2 1 - 74 13 LEU CB C 43.11 0.2 1 - 75 13 LEU N N 125.91 0.2 1 - 76 14 VAL H H 9.17 0.02 1 - 77 14 VAL HA H 5.15 0.02 1 - 78 14 VAL C C 175.35 0.2 1 - 79 14 VAL CA C 58.89 0.2 1 - 80 14 VAL CB C 35.03 0.2 1 - 81 14 VAL N N 117.96 0.2 1 - 82 15 GLN H H 7.81 0.02 1 - 83 15 GLN HA H 5.10 0.02 1 - 84 15 GLN C C 174.63 0.2 1 - 85 15 GLN CA C 56.96 0.2 1 - 86 15 GLN CB C 31.44 0.2 1 - 87 15 GLN N N 118.96 0.2 1 - 88 16 PHE H H 8.84 0.02 1 - 89 16 PHE HA H 5.24 0.02 1 - 90 16 PHE C C 175.54 0.2 1 - 91 16 PHE CA C 54.60 0.2 1 - 92 16 PHE CB C 34.08 0.2 1 - 93 16 PHE N N 123.22 0.2 1 - 94 17 GLY H H 8.67 0.02 1 - 95 17 GLY C C 169.54 0.2 1 - 96 17 GLY CA C 44.30 0.2 1 - 97 17 GLY N N 110.70 0.2 1 - 98 18 VAL H H 8.08 0.02 1 - 99 18 VAL HA H 5.24 0.02 1 - 100 18 VAL C C 175.31 0.2 1 - 101 18 VAL CA C 59.11 0.2 1 - 102 18 VAL CB C 35.51 0.2 1 - 103 18 VAL N N 113.45 0.2 1 - 104 19 GLY H H 8.94 0.02 1 - 105 19 GLY C C 172.38 0.2 1 - 106 19 GLY CA C 45.89 0.2 1 - 107 19 GLY N N 110.93 0.2 1 - 108 20 GLU H H 8.46 0.02 1 - 109 20 GLU HA H 4.71 0.02 1 - 110 20 GLU C C 177.78 0.2 1 - 111 20 GLU CA C 55.14 0.2 1 - 112 20 GLU CB C 31.70 0.2 1 - 113 20 GLU N N 120.95 0.2 1 - 114 21 LYS H H 8.93 0.02 1 - 115 21 LYS HA H 3.93 0.02 1 - 116 21 LYS C C 177.03 0.2 1 - 117 21 LYS CA C 58.58 0.2 1 - 118 21 LYS CB C 31.94 0.2 1 - 119 21 LYS N N 124.19 0.2 1 - 120 22 ASN H H 8.55 0.02 1 - 121 22 ASN HA H 4.62 0.02 1 - 122 22 ASN C C 174.13 0.2 1 - 123 22 ASN CA C 54.09 0.2 1 - 124 22 ASN CB C 37.88 0.2 1 - 125 22 ASN N N 117.70 0.2 1 - 126 23 GLY H H 7.94 0.02 1 - 127 23 GLY HA2 H 4.16 0.02 5 - 128 23 GLY HA3 H 3.98 0.02 5 - 129 23 GLY C C 173.81 0.2 1 - 130 23 GLY CA C 44.84 0.2 1 - 131 23 GLY N N 108.03 0.2 1 - 132 24 SER H H 8.03 0.02 1 - 133 24 SER HA H 4.40 0.02 1 - 134 24 SER C C 173.02 0.2 1 - 135 24 SER CA C 57.97 0.2 1 - 136 24 SER CB C 64.51 0.2 1 - 137 24 SER N N 116.72 0.2 1 - 138 25 VAL H H 7.97 0.02 1 - 139 25 VAL HA H 3.43 0.02 1 - 140 25 VAL C C 174.39 0.2 1 - 141 25 VAL CA C 61.73 0.2 1 - 142 25 VAL CB C 32.65 0.2 1 - 143 25 VAL N N 122.77 0.2 1 - 144 26 ARG H H 8.20 0.02 1 - 145 26 ARG HA H 4.35 0.02 1 - 146 26 ARG C C 174.38 0.2 1 - 147 26 ARG CA C 54.28 0.2 1 - 148 26 ARG CB C 30.75 0.2 1 - 149 26 ARG N N 128.25 0.2 1 - 150 27 TRP H H 8.58 0.02 1 - 151 27 TRP HA H 4.57 0.02 1 - 152 27 TRP C C 177.01 0.2 1 - 153 27 TRP CA C 57.57 0.2 1 - 154 27 TRP CB C 28.61 0.2 1 - 155 27 TRP N N 128.85 0.2 1 - 156 28 VAL H H 9.08 0.02 1 - 157 28 VAL HA H 4.58 0.02 1 - 158 28 VAL C C 175.75 0.2 1 - 159 28 VAL CA C 64.09 0.2 1 - 160 28 VAL CB C 35.03 0.2 1 - 161 28 VAL N N 121.40 0.2 1 - 162 29 MET H H 8.09 0.02 1 - 163 29 MET HA H 4.45 0.02 1 - 164 29 MET C C 173.27 0.2 1 - 165 29 MET CA C 56.60 0.2 1 - 166 29 MET CB C 29.80 0.2 1 - 167 29 MET N N 114.25 0.2 1 - 168 30 ASN H H 8.51 0.02 1 - 169 30 ASN HA H 5.77 0.02 1 - 170 30 ASN C C 171.69 0.2 1 - 171 30 ASN CA C 53.15 0.2 1 - 172 30 ASN CB C 42.64 0.2 1 - 173 30 ASN N N 120.11 0.2 1 - 174 31 ALA H H 9.14 0.02 1 - 175 31 ALA HA H 4.91 0.02 1 - 176 31 ALA C C 176.70 0.2 1 - 177 31 ALA CA C 51.32 0.2 1 - 178 31 ALA CB C 23.38 0.2 1 - 179 31 ALA N N 117.96 0.2 1 - 180 32 LEU H H 9.63 0.02 1 - 181 32 LEU HA H 5.22 0.02 1 - 182 32 LEU C C 176.46 0.2 1 - 183 32 LEU CA C 54.98 0.2 1 - 184 32 LEU CB C 45.49 0.2 1 - 185 32 LEU N N 120.75 0.2 1 - 186 33 GLY H H 7.89 0.02 1 - 187 33 GLY C C 173.96 0.2 1 - 188 33 GLY CA C 45.25 0.2 1 - 189 33 GLY N N 112.40 0.2 1 - 190 34 VAL H H 8.29 0.02 1 - 191 34 VAL HA H 4.21 0.02 1 - 192 34 VAL C C 173.92 0.2 1 - 193 34 VAL CA C 61.27 0.2 1 - 194 34 VAL CB C 32.89 0.2 1 - 195 34 VAL N N 124.74 0.2 1 - 196 35 LYS H H 6.76 0.02 1 - 197 35 LYS HA H 3.99 0.02 1 - 198 35 LYS C C 173.87 0.2 1 - 199 35 LYS CA C 57.40 0.2 1 - 200 35 LYS CB C 33.13 0.2 1 - 201 35 LYS N N 114.42 0.2 1 - 202 36 ASP H H 9.12 0.02 1 - 203 36 ASP HA H 4.26 0.02 1 - 204 36 ASP C C 172.93 0.2 1 - 205 36 ASP CA C 57.11 0.2 1 - 206 36 ASP CB C 39.31 0.2 1 - 207 36 ASP N N 124.17 0.2 1 - 208 37 ASP H H 8.85 0.02 1 - 209 37 ASP HA H 4.73 0.02 1 - 210 37 ASP CA C 51.72 0.2 1 - 211 37 ASP CB C 38.12 0.2 1 - 212 37 ASP N N 122.40 0.2 1 - 213 38 TRP C C 173.12 0.2 1 - 214 38 TRP CA C 54.62 0.2 1 - 215 38 TRP CB C 33.37 0.2 1 - 216 39 LEU H H 8.87 0.02 1 - 217 39 LEU HA H 4.76 0.02 1 - 218 39 LEU C C 175.96 0.2 1 - 219 39 LEU CA C 54.32 0.2 1 - 220 39 LEU CB C 46.20 0.0 1 - 221 39 LEU N N 131.63 0.2 1 - 222 40 LEU H H 9.09 0.02 1 - 223 40 LEU HA H 5.48 0.02 1 - 224 40 LEU C C 174.34 0.2 1 - 225 40 LEU CA C 53.50 0.2 1 - 226 40 LEU CB C 44.08 0.2 1 - 227 40 LEU N N 120.11 0.2 1 - 228 41 VAL H H 9.23 0.02 1 - 229 41 VAL HA H 4.40 0.02 1 - 230 41 VAL CA C 61.38 0.2 1 - 231 41 VAL CB C 34.08 0.2 1 - 232 41 VAL N N 127.40 0.2 1 - 233 42 PRO C C 174.55 0.2 1 - 234 42 PRO CA C 62.41 0.2 1 - 235 42 PRO CB C 29.80 0.2 1 - 236 43 SER H H 8.58 0.02 1 - 237 43 SER HA H 4.31 0.02 1 - 238 43 SER C C 176.76 0.2 1 - 239 43 SER CA C 61.09 0.2 1 - 240 43 SER CB C 63.56 0.2 1 - 241 43 SER N N 126.27 0.2 1 - 242 44 HIS H H 9.26 0.02 1 - 243 44 HIS HA H 4.54 0.02 1 - 244 44 HIS C C 174.00 0.2 1 - 245 44 HIS CA C 58.27 0.2 1 - 246 44 HIS CB C 26.55 0.2 1 - 247 44 HIS N N 120.69 0.2 1 - 248 45 ALA H H 7.61 0.02 1 - 249 45 ALA HA H 4.02 0.02 1 - 250 45 ALA C C 176.24 0.2 1 - 251 45 ALA CA C 54.76 0.2 1 - 252 45 ALA CB C 19.80 0.2 1 - 253 45 ALA N N 122.82 0.2 1 - 254 46 TYR H H 6.76 0.02 1 - 255 46 TYR HA H 5.01 0.02 1 - 256 46 TYR C C 176.18 0.2 1 - 257 46 TYR CA C 57.17 0.2 1 - 258 46 TYR CB C 41.89 0.2 1 - 259 46 TYR N N 108.91 0.2 1 - 260 47 LYS H H 7.06 0.02 1 - 261 47 LYS HA H 3.93 0.02 1 - 262 47 LYS C C 175.61 0.2 1 - 263 47 LYS CA C 57.81 0.2 1 - 264 47 LYS CB C 31.70 0.2 1 - 265 47 LYS N N 120.93 0.2 1 - 266 48 PHE H H 8.61 0.02 1 - 267 48 PHE HA H 4.63 0.02 1 - 268 48 PHE C C 175.57 0.2 1 - 269 48 PHE CA C 57.51 0.2 1 - 270 48 PHE CB C 37.88 0.2 1 - 271 48 PHE N N 116.46 0.2 1 - 272 49 GLU H H 7.46 0.02 1 - 273 49 GLU HA H 4.54 0.02 1 - 274 49 GLU C C 176.80 0.2 1 - 275 49 GLU CA C 54.68 0.2 1 - 276 49 GLU CB C 29.40 0.2 1 - 277 49 GLU N N 119.94 0.2 1 - 278 50 LYS H H 8.79 0.02 1 - 279 50 LYS HA H 4.16 0.02 1 - 280 50 LYS C C 176.70 0.2 1 - 281 50 LYS CA C 57.57 0.2 1 - 282 50 LYS CB C 32.18 0.2 1 - 283 50 LYS N N 125.49 0.2 1 - 284 51 ASP H H 8.95 0.02 1 - 285 51 ASP HA H 4.44 0.02 1 - 286 51 ASP C C 177.76 0.2 1 - 287 51 ASP CA C 55.22 0.2 1 - 288 51 ASP CB C 39.31 0.2 1 - 289 51 ASP N N 120.35 0.2 1 - 290 52 TYR H H 7.53 0.02 1 - 291 52 TYR HA H 4.39 0.02 1 - 292 52 TYR C C 176.72 0.2 1 - 293 52 TYR CA C 60.58 0.2 1 - 294 52 TYR CB C 37.88 0.2 1 - 295 52 TYR N N 118.40 0.2 1 - 296 53 GLU H H 8.42 0.02 1 - 297 53 GLU HA H 4.73 0.02 1 - 298 53 GLU C C 176.90 0.2 1 - 299 53 GLU CA C 58.73 0.2 1 - 300 53 GLU CB C 27.90 0.2 1 - 301 53 GLU N N 119.13 0.2 1 - 302 54 MET H H 7.69 0.02 1 - 303 54 MET HA H 4.49 0.02 1 - 304 54 MET C C 173.43 0.2 1 - 305 54 MET CA C 54.88 0.2 1 - 306 54 MET CB C 32.42 0.2 1 - 307 54 MET N N 116.25 0.2 1 - 308 55 MET CA C 54.88 0.2 1 - 309 55 MET CB C 34.08 0.2 1 - 310 55 MET N N 115.47 0.2 1 - 311 55 MET H H 7.23 0.02 1 - 312 56 GLU C C 174.49 0.2 1 - 313 56 GLU CA C 56.35 0.2 1 - 314 57 PHE H H 9.33 0.02 1 - 315 57 PHE HA H 5.95 0.02 1 - 316 57 PHE C C 173.64 0.2 1 - 317 57 PHE CA C 55.69 0.2 1 - 318 57 PHE CB C 42.88 0.2 1 - 319 57 PHE N N 116.59 0.2 1 - 320 58 TYR H H 8.56 0.02 1 - 321 58 TYR HA H 5.34 0.02 1 - 322 58 TYR C C 174.94 0.2 1 - 323 58 TYR CA C 56.35 0.2 1 - 324 58 TYR N N 123.81 0.2 1 - 325 59 PHE H H 9.24 0.02 1 - 326 59 PHE HA H 5.42 0.02 1 - 327 59 PHE C C 175.59 0.2 1 - 328 59 PHE CA C 55.69 0.2 1 - 329 59 PHE CB C 42.64 0.2 1 - 330 59 PHE N N 124.58 0.2 1 - 331 60 ASN H H 9.03 0.02 1 - 332 60 ASN HA H 5.42 0.02 1 - 333 60 ASN C C 175.47 0.2 1 - 334 60 ASN CA C 51.99 0.2 1 - 335 60 ASN CB C 39.07 0.2 1 - 336 60 ASN N N 121.70 0.2 1 - 337 61 ARG H H 9.02 0.02 1 - 338 61 ARG HA H 5.05 0.02 1 - 339 61 ARG C C 176.32 0.2 1 - 340 61 ARG CA C 54.53 0.2 1 - 341 61 ARG CB C 31.94 0.2 1 - 342 61 ARG N N 128.01 0.2 1 - 343 62 GLY H H 9.14 0.02 1 - 344 62 GLY HA2 H 4.07 0.02 1 - 345 62 GLY HA3 H 4.07 0.2 1 - 346 62 GLY C C 174.87 0.2 1 - 347 62 GLY CA C 47.33 0.2 1 - 348 62 GLY N N 117.05 0.2 1 - 349 63 GLY H H 8.38 0.02 1 - 350 63 GLY HA2 H 3.65 0.02 1 - 351 63 GLY HA3 H 4.35 0.02 1 - 352 63 GLY C C 173.78 0.2 1 - 353 63 GLY CA C 45.25 0.2 1 - 354 63 GLY N N 108.50 0.2 1 - 355 64 THR H H 7.41 0.02 1 - 356 64 THR HA H 4.21 0.02 1 - 357 64 THR C C 171.84 0.2 1 - 358 64 THR CA C 61.94 0.2 1 - 359 64 THR CB C 70.45 0.2 1 - 360 64 THR N N 118.23 0.2 1 - 361 65 TYR H H 8.37 0.02 1 - 362 65 TYR HA H 5.18 0.02 1 - 363 65 TYR C C 175.26 0.2 1 - 364 65 TYR CA C 54.52 0.2 1 - 365 65 TYR CB C 38.12 0.2 1 - 366 65 TYR N N 124.78 0.2 1 - 367 66 TYR H H 9.44 0.02 1 - 368 66 TYR HA H 4.77 0.02 1 - 369 66 TYR C C 174.44 0.2 1 - 370 66 TYR CA C 57.71 0.2 1 - 371 66 TYR CB C 41.21 0.2 1 - 372 66 TYR N N 123.48 0.2 1 - 373 67 SER H H 8.79 0.02 1 - 374 67 SER HA H 5.71 0.02 1 - 375 67 SER C C 173.51 0.2 1 - 376 67 SER CA C 56.43 0.2 1 - 377 67 SER CB C 67.33 0.2 1 - 378 67 SER N N 116.71 0.2 1 - 379 68 ILE H H 8.86 0.02 1 - 380 68 ILE HA H 4.44 0.02 1 - 381 68 ILE C C 172.03 0.2 1 - 382 68 ILE CA C 60.06 0.2 1 - 383 68 ILE CB C 41.69 0.2 1 - 384 68 ILE N N 121.44 0.2 1 - 385 69 SER H H 8.33 0.02 1 - 386 69 SER HA H 4.58 0.02 1 - 387 69 SER C C 176.14 0.2 1 - 388 69 SER CA C 58.85 0.2 1 - 389 69 SER CB C 63.56 0.2 1 - 390 69 SER N N 121.75 0.2 1 - 391 70 ALA H H 8.26 0.02 1 - 392 70 ALA C C 178.89 0.2 1 - 393 70 ALA CA C 55.14 0.2 1 - 394 70 ALA CB C 18.87 0.2 1 - 395 70 ALA N N 129.38 0.2 1 - 396 71 GLY H H 7.94 0.02 1 - 397 71 GLY HA2 H 3.75 0.02 1 - 398 71 GLY HA3 H 4.15 0.02 1 - 399 71 GLY C C 174.40 0.2 1 - 400 71 GLY CA C 45.89 0.2 1 - 401 71 GLY N N 102.19 0.2 1 - 402 72 ASN H H 7.87 0.02 1 - 403 72 ASN HA H 5.02 0.02 1 - 404 72 ASN C C 174.51 0.2 1 - 405 72 ASN CA C 52.84 0.2 1 - 406 72 ASN CB C 39.79 0.2 1 - 407 72 ASN N N 117.26 0.2 1 - 408 73 VAL H H 6.97 0.02 1 - 409 73 VAL HA H 4.59 0.02 1 - 410 73 VAL C C 174.94 0.2 1 - 411 73 VAL CA C 60.90 0.2 1 - 412 73 VAL CB C 32.89 0.2 1 - 413 73 VAL N N 114.74 0.2 1 - 414 74 VAL H H 7.90 0.02 1 - 415 74 VAL HA H 4.26 0.02 1 - 416 74 VAL C C 174.23 0.2 1 - 417 74 VAL CA C 62.68 0.2 1 - 418 74 VAL CB C 32.89 0.2 1 - 419 74 VAL N N 125.29 0.2 1 - 420 75 ILE H H 8.47 0.02 1 - 421 75 ILE HA H 5.34 0.02 1 - 422 75 ILE C C 176.42 0.2 1 - 423 75 ILE CA C 59.34 0.2 1 - 424 75 ILE CB C 40.02 0.2 1 - 425 75 ILE N N 127.09 0.2 1 - 426 76 GLN H H 9.86 0.02 1 - 427 76 GLN HA H 4.96 0.02 1 - 428 76 GLN C C 174.29 0.2 1 - 429 76 GLN CA C 53.96 0.2 1 - 430 76 GLN CB C 32.18 0.2 1 - 431 76 GLN N N 128.43 0.2 1 - 432 77 SER H H 8.64 0.02 1 - 433 77 SER HA H 4.79 0.02 1 - 434 77 SER C C 175.06 0.2 1 - 435 77 SER CA C 58.31 0.2 1 - 436 77 SER CB C 64.75 0.2 1 - 437 77 SER N N 120.12 0.2 1 - 438 78 LEU H H 9.56 0.02 1 - 439 78 LEU HA H 4.02 0.02 1 - 440 78 LEU C C 175.97 0.2 1 - 441 78 LEU CA C 56.47 0.2 1 - 442 78 LEU CB C 42.40 0.2 1 - 443 78 LEU N N 122.69 0.2 1 - 444 79 ASP H H 7.60 0.02 1 - 445 79 ASP HA H 4.54 0.02 1 - 446 79 ASP C C 174.68 0.2 1 - 447 79 ASP CA C 52.06 0.2 1 - 448 79 ASP CB C 42.88 0.2 1 - 449 79 ASP N N 113.53 0.2 1 - 450 80 VAL H H 8.92 0.02 1 - 451 80 VAL HA H 4.07 0.02 1 - 452 80 VAL C C 176.78 0.2 1 - 453 80 VAL CA C 63.04 0.2 1 - 454 80 VAL CB C 32.42 0.2 1 - 455 80 VAL N N 119.19 0.2 1 - 456 81 GLY H H 8.37 0.02 1 - 457 81 GLY HA2 H 3.84 0.02 1 - 458 81 GLY HA3 H 4.11 0.2 1 - 459 81 GLY C C 173.34 0.2 1 - 460 81 GLY CA C 44.40 0.2 1 - 461 81 GLY N N 112.30 0.2 1 - 462 82 PHE H H 8.61 0.02 1 - 463 82 PHE HA H 4.68 0.02 1 - 464 82 PHE C C 174.91 0.2 1 - 465 82 PHE CA C 59.04 0.2 1 - 466 82 PHE CB C 39.55 0.2 1 - 467 82 PHE N N 122.18 0.2 1 - 468 83 GLN H H 7.86 0.02 1 - 469 83 GLN C C 176.39 0.2 1 - 470 83 GLN CA C 53.50 0.2 1 - 471 83 GLN CB C 28.38 0.2 1 - 472 83 GLN N N 123.09 0.2 1 - 473 84 ASP H H 8.86 0.02 1 - 474 84 ASP C C 178.11 0.2 1 - 475 84 ASP CA C 55.23 0.2 1 - 476 84 ASP CB C 42.16 0.2 1 - 477 84 ASP N N 120.28 0.2 1 - 478 85 VAL H H 8.42 0.02 1 - 479 85 VAL HA H 4.64 0.02 1 - 480 85 VAL CA C 58.79 0.2 1 - 481 85 VAL CB C 35.74 0.2 1 - 482 85 VAL N N 119.60 0.2 1 - 483 86 VAL H H 8.79 0.02 1 - 484 86 VAL HA H 5.30 0.02 1 - 485 86 VAL C C 177.11 0.2 1 - 486 86 VAL CA C 62.34 0.2 1 - 487 86 VAL CB C 38.36 0.2 1 - 488 86 VAL N N 120.51 0.2 1 - 489 87 LEU H H 8.33 0.02 1 - 490 87 LEU CA C 56.55 0.2 1 - 491 87 LEU CB C 43.59 0.2 1 - 492 87 LEU N N 122.22 0.2 1 - 493 88 MET H H 8.39 0.02 1 - 494 88 MET HA H 5.01 0.02 1 - 495 88 MET C C 174.09 0.2 1 - 496 88 MET CA C 56.40 0.2 1 - 497 88 MET CB C 32.89 0.2 1 - 498 88 MET N N 129.71 0.2 1 - 499 89 LYS H H 8.69 0.02 1 - 500 89 LYS HA H 4.24 0.02 1 - 501 89 LYS C C 176.25 0.2 1 - 502 89 LYS CA C 54.57 0.2 1 - 503 89 LYS CB C 31.23 0.2 1 - 504 89 LYS N N 121.06 0.2 1 - 505 90 VAL H H 8.54 0.02 1 - 506 90 VAL HA H 4.34 0.02 1 - 507 90 VAL CA C 59.14 0.2 1 - 508 90 VAL CB C 29.56 0.2 1 - 509 90 VAL N N 127.44 0.2 1 - 510 91 PRO C C 177.41 0.2 1 - 511 91 PRO CA C 64.58 0.2 1 - 512 91 PRO CB C 32.17 0.2 1 - 513 92 THR H H 6.88 0.02 1 - 514 92 THR HA H 4.16 0.02 1 - 515 92 THR C C 174.28 0.2 1 - 516 92 THR CA C 61.34 0.2 1 - 517 92 THR CB C 69.26 0.2 1 - 518 92 THR N N 105.27 0.2 1 - 519 93 ILE H H 7.45 0.02 1 - 520 93 ILE HA H 3.74 0.02 1 - 521 93 ILE C C 172.33 0.2 1 - 522 93 ILE CA C 58.28 0.2 1 - 523 93 ILE CB C 40.97 0.2 1 - 524 93 ILE N N 124.52 0.2 1 - 525 94 PRO C C 176.58 0.2 1 - 526 94 PRO CA C 62.95 0.2 1 - 527 94 PRO CB C 30.99 0.2 1 - 528 95 LYS H H 7.77 0.02 1 - 529 95 LYS HA H 4.45 0.02 1 - 530 95 LYS C C 178.11 0.2 1 - 531 95 LYS CA C 57.31 0.2 1 - 532 95 LYS CB C 33.60 0.2 1 - 533 95 LYS N N 120.88 0.2 1 - 534 96 PHE H H 9.58 0.02 1 - 535 96 PHE HA H 4.48 0.02 1 - 536 96 PHE C C 176.32 0.2 1 - 537 96 PHE CA C 57.87 0.2 1 - 538 96 PHE CB C 40.26 0.2 1 - 539 96 PHE N N 122.43 0.2 1 - 540 97 ARG H H 8.76 0.02 1 - 541 97 ARG HA H 4.15 0.02 1 - 542 97 ARG C C 175.65 0.2 1 - 543 97 ARG CA C 56.50 0.2 1 - 544 97 ARG CB C 30.28 0.2 1 - 545 97 ARG N N 124.21 0.2 1 - 546 98 ASP H H 8.56 0.02 1 - 547 98 ASP HA H 4.74 0.02 1 - 548 98 ASP C C 178.38 0.2 1 - 549 98 ASP CA C 53.76 0.2 1 - 550 98 ASP CB C 40.02 0.2 1 - 551 98 ASP N N 123.87 0.2 1 - 552 99 ILE H H 8.93 0.02 1 - 553 99 ILE HA H 4.61 0.02 1 - 554 99 ILE C C 178.03 0.2 1 - 555 99 ILE CA C 61.42 0.2 1 - 556 99 ILE CB C 39.31 0.2 1 - 557 99 ILE N N 122.52 0.2 1 - 558 100 THR H H 9.00 0.02 1 - 559 100 THR HA H 3.32 0.02 1 - 560 100 THR C C 176.86 0.2 1 - 561 100 THR CA C 65.76 0.2 1 - 562 100 THR CB C 69.50 0.2 1 - 563 100 THR N N 117.77 0.2 1 - 564 101 GLN H H 8.44 0.02 1 - 565 101 GLN HA H 4.20 0.02 1 - 566 101 GLN C C 176.41 0.2 1 - 567 101 GLN CA C 56.78 0.2 1 - 568 101 GLN CB C 27.19 0.2 1 - 569 101 GLN N N 116.92 0.2 1 - 570 102 HIS H H 8.19 0.02 1 - 571 102 HIS HA H 4.65 0.02 1 - 572 102 HIS C C 174.08 0.2 1 - 573 102 HIS CA C 55.89 0.2 1 - 574 102 HIS CB C 28.38 0.2 1 - 575 102 HIS N N 114.46 0.2 1 - 576 103 PHE H H 7.72 0.02 1 - 577 103 PHE HA H 4.70 0.02 1 - 578 103 PHE C C 176.08 0.2 1 - 579 103 PHE CA C 54.48 0.2 1 - 580 103 PHE CB C 39.55 0.2 1 - 581 103 PHE N N 120.60 0.2 1 - 582 104 ILE H H 9.00 0.02 1 - 583 104 ILE HA H 4.45 0.02 1 - 584 104 ILE CA C 59.09 0.2 1 - 585 104 ILE CB C 42.88 0.2 1 - 586 104 ILE N N 125.40 0.2 1 - 587 105 LYS H H 8.40 0.02 1 - 588 105 LYS HA H 4.40 0.02 1 - 589 105 LYS C C 179.29 0.2 1 - 590 105 LYS CA C 56.40 0.2 1 - 591 105 LYS CB C 32.65 0.2 1 - 592 105 LYS N N 125.66 0.2 1 - 593 106 LYS H H 10.30 0.02 1 - 594 106 LYS HA H 4.63 0.02 1 - 595 106 LYS C C 179.77 0.2 1 - 596 106 LYS CA C 60.61 0.2 1 - 597 106 LYS CB C 31.70 0.2 1 - 598 106 LYS N N 126.94 0.2 1 - 599 107 GLY H H 9.37 0.02 1 - 600 107 GLY HA2 H 3.86 0.02 1 - 601 107 GLY HA3 H 3.70 0.02 1 - 602 107 GLY C C 174.29 0.2 1 - 603 107 GLY CA C 46.02 0.2 1 - 604 107 GLY N N 105.37 0.2 1 - 605 108 ASP H H 8.04 0.02 1 - 606 108 ASP HA H 5.05 0.02 1 - 607 108 ASP C C 176.94 0.2 1 - 608 108 ASP CA C 54.54 0.2 1 - 609 108 ASP CB C 42.40 0.2 1 - 610 108 ASP N N 117.92 0.2 1 - 611 109 VAL H H 7.40 0.02 1 - 612 109 VAL HA H 3.93 0.02 1 - 613 109 VAL C C 174.56 0.2 1 - 614 109 VAL CA C 69.20 0.2 1 - 615 109 VAL CB C 30.51 0.2 1 - 616 109 VAL N N 123.64 0.2 1 - 617 110 PRO C C 178.38 0.2 1 - 618 110 PRO CA C 65.65 0.2 1 - 619 110 PRO CB C 31.23 0.2 1 - 620 111 ARG H H 8.06 0.02 1 - 621 111 ARG HA H 4.25 0.02 1 - 622 111 ARG C C 176.27 0.2 1 - 623 111 ARG CA C 57.57 0.2 1 - 624 111 ARG CB C 30.24 0.2 1 - 625 111 ARG N N 114.21 0.2 1 - 626 112 ALA H H 7.99 0.02 1 - 627 112 ALA HA H 4.44 0.02 1 - 628 112 ALA C C 177.78 0.2 1 - 629 112 ALA CA C 51.68 0.2 1 - 630 112 ALA CB C 21.48 0.2 1 - 631 112 ALA N N 120.30 0.2 1 - 632 113 LEU H H 7.04 0.02 1 - 633 113 LEU HA H 4.10 0.02 1 - 634 113 LEU C C 176.64 0.2 1 - 635 113 LEU CA C 55.84 0.2 1 - 636 113 LEU CB C 42.88 0.2 1 - 637 113 LEU N N 118.78 0.2 1 - 638 114 ASN H H 9.81 0.02 1 - 639 114 ASN HA H 4.34 0.02 1 - 640 114 ASN C C 173.22 0.2 1 - 641 114 ASN CA C 55.07 0.2 1 - 642 114 ASN CB C 37.65 0.2 1 - 643 114 ASN N N 116.18 0.2 1 - 644 115 ARG H H 7.34 0.02 1 - 645 115 ARG HA H 4.82 0.02 1 - 646 115 ARG C C 175.96 0.2 1 - 647 115 ARG CA C 53.08 0.2 1 - 648 115 ARG CB C 32.18 0.2 1 - 649 115 ARG N N 116.18 0.2 1 - 650 116 LEU H H 8.44 0.02 1 - 651 116 LEU HA H 4.68 0.02 1 - 652 116 LEU C C 177.30 0.2 1 - 653 116 LEU CA C 55.64 0.2 1 - 654 116 LEU CB C 40.97 0.2 1 - 655 116 LEU N N 120.95 0.2 1 - 656 117 ALA H H 7.36 0.02 1 - 657 117 ALA HA H 4.81 0.02 1 - 658 117 ALA C C 174.23 0.2 1 - 659 117 ALA CA C 51.86 0.2 1 - 660 117 ALA CB C 24.33 0.2 1 - 661 117 ALA N N 122.28 0.2 1 - 662 118 THR H H 8.72 0.02 1 - 663 118 THR HA H 4.82 0.02 1 - 664 118 THR C C 172.33 0.2 1 - 665 118 THR CA C 61.66 0.2 1 - 666 118 THR CB C 71.88 0.2 1 - 667 118 THR N N 116.77 0.2 1 - 668 119 LEU H H 9.79 0.02 1 - 669 119 LEU HA H 4.63 0.02 1 - 670 119 LEU C C 173.67 0.2 1 - 671 119 LEU CA C 54.33 0.2 1 - 672 119 LEU CB C 40.97 0.2 1 - 673 119 LEU N N 131.60 0.2 1 - 674 120 VAL H H 9.23 0.02 1 - 675 120 VAL HA H 4.35 0.02 1 - 676 120 VAL C C 174.06 0.2 1 - 677 120 VAL CA C 61.60 0.2 1 - 678 120 VAL CB C 31.23 0.2 1 - 679 120 VAL N N 130.23 0.2 1 - 680 121 THR H H 8.09 0.02 1 - 681 121 THR HA H 4.87 0.02 1 - 682 121 THR C C 173.07 0.2 1 - 683 121 THR CA C 58.85 0.2 1 - 684 121 THR CB C 70.50 0.2 1 - 685 121 THR N N 118.86 0.2 1 - 686 122 THR H H 8.64 0.02 1 - 687 122 THR HA H 5.28 0.02 1 - 688 122 THR C C 173.10 0.2 1 - 689 122 THR CA C 61.17 0.2 1 - 690 122 THR CB C 71.64 0.2 1 - 691 122 THR N N 116.27 0.2 1 - 692 123 VAL H H 7.95 0.02 1 - 693 123 VAL HA H 5.10 0.02 1 - 694 123 VAL C C 176.27 0.2 1 - 695 123 VAL CA C 62.28 0.2 1 - 696 123 VAL CB C 33.37 0.2 1 - 697 123 VAL N N 118.52 0.2 1 - 698 124 ASN H H 9.67 0.02 1 - 699 124 ASN HA H 4.26 0.02 1 - 700 124 ASN C C 175.07 0.2 1 - 701 124 ASN CA C 54.21 0.2 1 - 702 124 ASN CB C 37.42 0.2 1 - 703 124 ASN N N 127.76 0.2 1 - 704 125 GLY H H 8.15 0.02 1 - 705 125 GLY HA2 H 3.32 0.02 1 - 706 125 GLY HA3 H 4.26 0.02 1 - 707 125 GLY C C 174.31 0.2 1 - 708 125 GLY CA C 45.19 0.2 1 - 709 125 GLY N N 103.58 0.2 1 - 710 126 THR H H 8.00 0.02 1 - 711 126 THR HA H 4.58 0.02 1 - 712 126 THR C C 172.10 0.02 1 - 713 126 THR CA C 60.77 0.2 1 - 714 126 THR CB C 69.98 0.2 1 - 715 126 THR N N 121.42 0.2 1 - 716 127 PRO C C 175.91 0.2 1 - 717 127 PRO CA C 63.31 0.2 1 - 718 127 PRO CB C 31.94 0.2 1 - 719 128 MET H H 8.32 0.02 1 - 720 128 MET HA H 4.73 0.02 1 - 721 128 MET C C 176.43 0.2 1 - 722 128 MET CA C 55.18 0.2 1 - 723 128 MET CB C 37.17 0.2 1 - 724 128 MET N N 120.44 0.2 1 - 725 129 LEU H H 9.62 0.02 1 - 726 129 LEU C C 175.31 0.2 1 - 727 129 LEU CA C 55.54 0.2 1 - 728 129 LEU CB C 44.30 0.2 1 - 729 129 LEU N N 114.50 0.2 1 - 730 130 ILE H H 8.83 0.02 1 - 731 130 ILE HA H 5.05 0.02 1 - 732 130 ILE C C 175.13 0.2 1 - 733 130 ILE CA C 58.79 0.2 1 - 734 130 ILE CB C 39.78 0.2 1 - 735 130 ILE N N 123.96 0.2 1 - 736 131 SER H H 8.97 0.02 1 - 737 131 SER HA H 4.40 0.02 1 - 738 131 SER C C 174.05 0.2 1 - 739 131 SER CA C 59.45 0.2 1 - 740 131 SER CB C 63.56 0.2 1 - 741 131 SER N N 125.18 0.2 1 - 742 132 GLU H H 8.44 0.02 1 - 743 132 GLU HA H 4.91 0.02 1 - 744 132 GLU C C 176.97 0.2 1 - 745 132 GLU CA C 56.17 0.2 1 - 746 132 GLU CB C 28.85 0.2 1 - 747 132 GLU N N 124.15 0.2 1 - 748 133 GLY H H 8.32 0.02 1 - 749 133 GLY HA2 H 3.98 0.02 1 - 750 133 GLY HA3 H 4.26 0.2 1 - 751 133 GLY CA C 45.34 0.2 1 - 752 133 GLY N N 108.07 0.2 1 - 753 134 PRO C C 179.71 0.2 1 - 754 134 PRO CA C 62.10 0.2 1 - 755 134 PRO CB C 30.99 0.2 1 - 756 135 LEU H H 7.51 0.02 1 - 757 135 LEU HA H 4.58 0.02 1 - 758 135 LEU C C 173.33 0.2 1 - 759 135 LEU CA C 56.21 0.2 1 - 760 135 LEU CB C 44.54 0.2 1 - 761 135 LEU N N 124.20 0.2 1 - 762 136 LYS H H 8.47 0.02 1 - 763 136 LYS HA H 4.82 0.02 1 - 764 136 LYS C C 174.63 0.2 1 - 765 136 LYS CA C 54.47 0.2 1 - 766 136 LYS CB C 35.74 0.2 1 - 767 136 LYS N N 119.73 0.2 1 - 768 137 MET H H 8.57 0.02 1 - 769 137 MET HA H 5.01 0.02 1 - 770 137 MET C C 174.80 0.2 1 - 771 137 MET CA C 54.37 0.2 1 - 772 137 MET CB C 33.60 0.2 1 - 773 137 MET N N 121.77 0.2 1 - 774 138 GLU H H 9.16 0.02 1 - 775 138 GLU HA H 4.68 0.02 1 - 776 138 GLU C C 176.35 0.2 1 - 777 138 GLU CA C 54.06 0.2 1 - 778 138 GLU CB C 30.51 0.2 1 - 779 138 GLU N N 127.21 0.2 1 - 780 139 GLU H H 8.83 0.02 1 - 781 139 GLU HA H 3.90 0.02 1 - 782 139 GLU C C 178.27 0.2 1 - 783 139 GLU CA C 59.79 0.2 1 - 784 139 GLU CB C 29.33 0.2 1 - 785 139 GLU N N 125.31 0.2 1 - 786 140 LYS H H 7.90 0.02 1 - 787 140 LYS HA H 4.07 0.02 1 - 788 140 LYS C C 174.73 0.2 1 - 789 140 LYS CA C 55.18 0.2 1 - 790 140 LYS CB C 35.74 0.2 1 - 791 140 LYS N N 118.12 0.2 1 - 792 141 ALA H H 8.78 0.02 1 - 793 141 ALA HA H 4.74 0.02 1 - 794 141 ALA C C 175.09 0.2 1 - 795 141 ALA CA C 51.18 0.2 1 - 796 141 ALA CB C 22.43 0.2 1 - 797 141 ALA N N 125.07 0.2 1 - 798 142 THR H H 8.45 0.02 1 - 799 142 THR HA H 5.68 0.02 1 - 800 142 THR C C 173.64 0.2 1 - 801 142 THR CA C 60.56 0.2 1 - 802 142 THR CB C 71.16 0.2 1 - 803 142 THR N N 117.64 0.2 1 - 804 143 TYR H H 8.98 0.02 1 - 805 143 TYR HA H 4.83 0.02 1 - 806 143 TYR C C 172.74 0.2 1 - 807 143 TYR CA C 55.34 0.2 1 - 808 143 TYR CB C 39.09 0.2 1 - 809 143 TYR N N 125.50 0.2 1 - 810 144 VAL H H 8.22 0.02 1 - 811 144 VAL HA H 4.81 0.02 1 - 812 144 VAL C C 175.55 0.2 1 - 813 144 VAL CA C 61.18 0.2 1 - 814 144 VAL CB C 34.08 0.2 1 - 815 144 VAL N N 117.10 0.2 1 - 816 145 HIS H H 8.86 0.02 1 - 817 145 HIS HA H 5.06 0.02 1 - 818 145 HIS C C 172.58 0.2 1 - 819 145 HIS CA C 55.30 0.2 1 - 820 145 HIS CB C 32.89 0.2 1 - 821 145 HIS N N 124.99 0.2 1 - 822 146 LYS H H 7.89 0.02 1 - 823 146 LYS HA H 4.17 0.02 1 - 824 146 LYS C C 175.35 0.2 1 - 825 146 LYS CA C 55.41 0.2 1 - 826 146 LYS CB C 32.65 0.2 1 - 827 146 LYS N N 128.84 0.2 1 - 828 147 LYS H H 8.65 0.02 1 - 829 147 LYS HA H 4.22 0.02 1 - 830 147 LYS C C 178.19 0.2 1 - 831 147 LYS CA C 56.38 0.2 1 - 832 147 LYS CB C 32.89 0.2 1 - 833 147 LYS N N 124.70 0.2 1 - 834 148 ASN H H 9.73 0.02 1 - 835 148 ASN C C 176.02 0.2 1 - 836 148 ASN CA C 56.04 0.2 1 - 837 148 ASN CB C 37.65 0.2 1 - 838 148 ASN N N 121.71 0.2 1 - 839 149 ASP H H 7.93 0.02 1 - 840 149 ASP HA H 4.54 0.02 1 - 841 149 ASP C C 177.10 0.2 1 - 842 149 ASP CA C 53.37 0.2 1 - 843 149 ASP CB C 40.02 0.2 1 - 844 149 ASP N N 117.11 0.2 1 - 845 150 GLY H H 8.03 0.02 1 - 846 150 GLY HA2 H 4.17 0.02 1 - 847 150 GLY HA3 H 4.35 0.02 1 - 848 150 GLY C C 174.57 0.2 1 - 849 150 GLY CA C 45.44 0.2 1 - 850 150 GLY N N 108.48 0.2 1 - 851 151 THR H H 8.08 0.02 1 - 852 151 THR HA H 4.46 0.02 1 - 853 151 THR C C 173.43 0.2 1 - 854 151 THR CA C 62.20 0.2 1 - 855 151 THR CB C 70.69 0.2 1 - 856 151 THR N N 114.61 0.2 1 - 857 152 THR H H 8.19 0.02 1 - 858 152 THR HA H 5.19 0.02 1 - 859 152 THR C C 174.41 0.2 1 - 860 152 THR CA C 60.41 0.2 1 - 861 152 THR CB C 71.64 0.2 1 - 862 152 THR N N 110.71 0.2 1 - 863 153 VAL H H 8.67 0.02 1 - 864 153 VAL HA H 4.27 0.02 1 - 865 153 VAL C C 173.00 0.2 1 - 866 153 VAL CA C 60.01 0.2 1 - 867 153 VAL CB C 34.56 0.2 1 - 868 153 VAL N N 120.31 0.2 1 - 869 154 ASP H H 8.22 0.02 1 - 870 154 ASP HA H 4.81 0.02 1 - 871 154 ASP C C 174.82 0.2 1 - 872 154 ASP CA C 53.67 0.2 1 - 873 154 ASP CB C 40.97 0.2 1 - 874 154 ASP N N 125.32 0.2 1 - 875 155 LEU H H 8.94 0.02 1 - 876 155 LEU HA H 4.30 0.02 1 - 877 155 LEU C C 174.40 0.2 1 - 878 155 LEU CA C 53.76 0.2 1 - 879 155 LEU CB C 42.40 0.2 1 - 880 155 LEU N N 126.29 0.2 1 - 881 156 THR H H 7.84 0.02 1 - 882 156 THR HA H 5.48 0.02 1 - 883 156 THR C C 173.81 0.2 1 - 884 156 THR CA C 61.17 0.2 1 - 885 156 THR CB C 71.64 0.2 1 - 886 156 THR N N 116.77 0.2 1 - 887 157 VAL H H 8.68 0.02 1 - 888 157 VAL HA H 4.99 0.02 1 - 889 157 VAL C C 173.71 0.2 1 - 890 157 VAL CA C 58.48 0.2 1 - 891 157 VAL CB C 35.03 0.2 1 - 892 157 VAL N N 117.82 0.2 1 - 893 158 ASP H H 9.14 0.02 1 - 894 158 ASP HA H 4.49 0.02 1 - 895 158 ASP C C 175.54 0.2 1 - 896 158 ASP CA C 54.01 0.2 1 - 897 158 ASP CB C 42.88 0.2 1 - 898 158 ASP N N 121.66 0.2 1 - 899 159 GLN H H 8.20 0.02 1 - 900 159 GLN HA H 3.74 0.02 1 - 901 159 GLN C C 172.42 0.2 1 - 902 159 GLN CA C 57.94 0.2 1 - 903 159 GLN CB C 26.71 0.2 1 - 904 159 GLN N N 112.74 0.2 1 - 905 160 ALA H H 8.33 0.02 1 - 906 160 ALA HA H 4.93 0.02 1 - 907 160 ALA C C 175.09 0.2 1 - 908 160 ALA CA C 49.98 0.2 1 - 909 160 ALA CB C 21.96 0.2 1 - 910 160 ALA N N 127.56 0.2 1 - 911 161 TRP H H 9.23 0.02 1 - 912 161 TRP HA H 5.20 0.02 1 - 913 161 TRP C C 175.94 0.2 1 - 914 161 TRP CA C 55.71 0.2 1 - 915 161 TRP CB C 31.70 0.2 1 - 916 161 TRP N N 124.46 0.2 1 - 917 162 ARG H H 9.29 0.02 1 - 918 162 ARG HA H 5.38 0.02 1 - 919 162 ARG C C 175.16 0.2 1 - 920 162 ARG CA C 54.99 0.2 1 - 921 162 ARG CB C 33.60 0.2 1 - 922 162 ARG N N 122.90 0.2 1 - 923 163 GLY H H 9.03 0.02 1 - 924 163 GLY C C 172.22 0.2 1 - 925 163 GLY CA C 43.70 0.2 1 - 926 163 GLY N N 114.92 0.2 1 - 927 164 LYS H H 8.81 0.02 1 - 928 164 LYS HA H 5.02 0.02 1 - 929 164 LYS C C 175.49 0.2 1 - 930 164 LYS CA C 55.68 0.2 1 - 931 164 LYS CB C 34.56 0.2 1 - 932 164 LYS N N 123.27 0.2 1 - 933 165 GLY H H 7.72 0.02 1 - 934 165 GLY HA2 H 3.93 0.02 1 - 935 165 GLY HA3 H 4.17 0.02 1 - 936 165 GLY C C 170.60 0.2 1 - 937 165 GLY CA C 44.72 0.2 1 - 938 165 GLY N N 111.17 0.2 1 - 939 166 GLU H H 8.19 0.02 1 - 940 166 GLU HA H 4.51 0.02 1 - 941 166 GLU C C 175.14 0.2 1 - 942 166 GLU CA C 54.87 0.2 1 - 943 166 GLU CB C 29.80 0.2 1 - 944 166 GLU N N 118.58 0.2 1 - 945 167 GLY H H 8.54 0.02 1 - 946 167 GLY HA2 H 4.41 0.02 1 - 947 167 GLY C C 172.69 0.2 1 - 948 167 GLY CA C 44.54 0.2 1 - 949 167 GLY N N 110.89 0.2 1 - 950 168 LEU H H 7.67 0.02 1 - 951 168 LEU HA H 4.28 0.02 1 - 952 168 LEU CA C 52.27 0.2 1 - 953 168 LEU CB C 44.06 0.2 1 - 954 168 LEU N N 121.53 0.2 1 - 955 169 PRO C C 178.97 0.2 1 - 956 169 PRO CA C 65.98 0.2 1 - 957 169 PRO CB C 31.94 0.2 1 - 958 170 GLY H H 8.96 0.02 1 - 959 170 GLY HA2 H 3.74 0.02 1 - 960 170 GLY HA3 H 3.93 0.02 1 - 961 170 GLY C C 174.37 0.2 1 - 962 170 GLY CA C 46.18 0.2 1 - 963 170 GLY N N 106.04 0.2 1 - 964 171 MET H H 7.95 0.02 1 - 965 171 MET C C 178.96 0.2 1 - 966 171 MET CA C 56.70 0.2 1 - 967 171 MET CB C 33.60 0.2 1 - 968 171 MET N N 114.35 0.2 1 - 969 172 CYS H H 8.06 0.02 1 - 970 172 CYS HA H 5.01 0.02 1 - 971 172 CYS C C 173.88 0.2 1 - 972 172 CYS CA C 62.04 0.2 1 - 973 172 CYS CB C 29.09 0.2 1 - 974 172 CYS N N 117.37 0.2 1 - 975 173 GLY H H 9.44 0.02 1 - 976 173 GLY HA2 H 4.23 0.02 1 - 977 173 GLY HA3 H 4.82 0.2 1 - 978 173 GLY C C 172.53 0.2 1 - 979 173 GLY CA C 45.36 0.2 1 - 980 173 GLY N N 113.66 0.2 1 - 981 174 GLY H H 8.28 0.02 1 - 982 174 GLY HA2 H 4.02 0.02 1 - 983 174 GLY HA3 H 4.30 0.02 1 - 984 174 GLY C C 171.53 0.2 1 - 985 174 GLY CA C 45.10 0.2 1 - 986 174 GLY N N 110.91 0.2 1 - 987 175 ALA H H 8.09 0.02 1 - 988 175 ALA HA H 5.24 0.02 1 - 989 175 ALA C C 175.05 0.2 1 - 990 175 ALA CA C 50.41 0.2 1 - 991 175 ALA CB C 23.62 0.2 1 - 992 175 ALA N N 119.73 0.2 1 - 993 176 LEU H H 7.95 0.02 1 - 994 176 LEU HA H 4.26 0.02 1 - 995 176 LEU C C 176.20 0.2 1 - 996 176 LEU CA C 53.43 0.2 1 - 997 176 LEU CB C 37.88 0.2 1 - 998 176 LEU N N 125.91 0.2 1 - 999 177 VAL H H 9.45 0.02 1 - 1000 177 VAL C C 179.19 0.2 1 - 1001 177 VAL CA C 58.57 0.2 1 - 1002 177 VAL CB C 28.62 0.2 1 - 1003 177 VAL N N 130.76 0.2 1 - 1004 178 SER H H 8.72 0.02 1 - 1005 178 SER HA H 4.40 0.02 1 - 1006 178 SER C C 179.29 0.2 1 - 1007 178 SER CA C 61.68 0.2 1 - 1008 178 SER CB C 62.90 0.2 1 - 1009 178 SER N N 118.63 0.2 1 - 1010 179 SER H H 8.04 0.02 1 - 1011 179 SER HA H 4.36 0.02 1 - 1012 179 SER C C 175.79 0.2 1 - 1013 179 SER CA C 59.96 0.2 1 - 1014 179 SER CB C 64.03 0.2 1 - 1015 179 SER N N 120.62 0.2 1 - 1016 180 ASN H H 8.49 0.02 1 - 1017 180 ASN HA H 4.49 0.02 1 - 1018 180 ASN CA C 53.35 0.2 1 - 1019 180 ASN CB C 37.88 0.2 1 - 1020 180 ASN N N 120.10 0.2 1 - 1021 181 GLN C C 174.85 0.2 1 - 1022 181 GLN CA C 59.85 0.2 1 - 1023 182 SER H H 7.56 0.02 1 - 1024 182 SER HA H 4.10 0.02 1 - 1025 182 SER C C 175.11 0.2 1 - 1026 182 SER CA C 60.16 0.2 1 - 1027 182 SER CB C 64.75 0.2 1 - 1028 182 SER N N 119.88 0.2 1 - 1029 183 ILE H H 6.50 0.02 1 - 1030 183 ILE HA H 4.63 0.02 1 - 1031 183 ILE C C 175.11 0.2 1 - 1032 183 ILE CA C 60.51 0.2 1 - 1033 183 ILE CB C 35.98 0.2 1 - 1034 183 ILE N N 111.15 0.2 1 - 1035 184 GLN H H 7.83 0.02 1 - 1036 184 GLN HA H 3.79 0.02 1 - 1037 184 GLN C C 175.32 0.2 1 - 1038 184 GLN CA C 57.16 0.2 1 - 1039 184 GLN CB C 25.52 0.2 1 - 1040 184 GLN N N 117.31 0.2 1 - 1041 185 ASN H H 7.99 0.02 1 - 1042 185 ASN HA H 3.79 0.02 1 - 1043 185 ASN C C 171.13 0.2 1 - 1044 185 ASN CA C 56.10 0.2 1 - 1045 185 ASN CB C 37.41 0.2 1 - 1046 185 ASN N N 110.50 0.2 1 - 1047 186 ALA H H 5.79 0.02 1 - 1048 186 ALA HA H 4.12 0.02 1 - 1049 186 ALA C C 176.69 0.2 1 - 1050 186 ALA CA C 52.75 0.2 1 - 1051 186 ALA CB C 19.58 0.2 1 - 1052 186 ALA N N 110.75 0.2 1 - 1053 187 ILE H H 8.71 0.02 1 - 1054 187 ILE HA H 4.53 0.02 1 - 1055 187 ILE C C 175.33 0.2 1 - 1056 187 ILE CA C 62.03 0.2 1 - 1057 187 ILE CB C 37.65 0.2 1 - 1058 187 ILE N N 119.56 0.2 1 - 1059 188 LEU H H 9.95 0.02 1 - 1060 188 LEU HA H 5.51 0.02 1 - 1061 188 LEU C C 178.81 0.2 1 - 1062 188 LEU CA C 54.32 0.2 1 - 1063 188 LEU CB C 43.59 0.2 1 - 1064 188 LEU N N 124.64 0.2 1 - 1065 189 GLY H H 7.32 0.02 1 - 1066 189 GLY C C 170.97 0.2 1 - 1067 189 GLY CA C 45.86 0.2 1 - 1068 189 GLY N N 102.76 0.2 1 - 1069 190 ILE H H 7.93 0.02 1 - 1070 190 ILE HA H 5.25 0.02 1 - 1071 190 ILE C C 175.09 0.2 1 - 1072 190 ILE CA C 55.94 0.2 1 - 1073 190 ILE CB C 40.41 0.2 1 - 1074 190 ILE N N 119.11 0.2 1 - 1075 191 HIS H H 8.87 0.02 1 - 1076 191 HIS HA H 4.44 0.02 1 - 1077 191 HIS C C 175.51 0.2 1 - 1078 191 HIS CA C 59.50 0.2 1 - 1079 191 HIS CB C 32.87 0.2 1 - 1080 191 HIS N N 127.90 0.2 1 - 1081 192 VAL H H 8.78 0.02 1 - 1082 192 VAL HA H 3.99 0.02 1 - 1083 192 VAL C C 173.81 0.2 1 - 1084 192 VAL CA C 61.88 0.2 1 - 1085 192 VAL N N 119.74 0.2 1 - 1086 193 ALA H H 6.96 0.02 1 - 1087 193 ALA HA H 4.20 0.02 1 - 1088 193 ALA C C 175.13 0.2 1 - 1089 193 ALA CA C 52.84 0.2 1 - 1090 193 ALA CB C 21.72 0.2 1 - 1091 193 ALA N N 120.26 0.2 1 - 1092 194 GLY H H 7.92 0.02 1 - 1093 194 GLY HA2 H 5.09 0.02 5 - 1094 194 GLY HA3 H 5.00 0.02 5 - 1095 194 GLY C C 172.75 0.2 1 - 1096 194 GLY CA C 45.42 0.2 1 - 1097 194 GLY N N 108.03 0.2 1 - 1098 195 GLY H H 7.23 0.02 1 - 1099 195 GLY HA2 H 4.40 0.02 1 - 1100 195 GLY HA3 H 4.16 0.02 1 - 1101 195 GLY C C 174.12 0.02 1 - 1102 195 GLY CA C 45.08 0.2 1 - 1103 195 GLY N N 96.94 0.2 1 - 1104 196 ASN H H 9.26 0.02 1 - 1105 196 ASN HA H 4.49 0.02 1 - 1106 196 ASN C C 174.45 0.2 1 - 1107 196 ASN CA C 54.86 0.2 1 - 1108 196 ASN CB C 37.65 0.2 1 - 1109 196 ASN N N 121.34 0.2 1 - 1110 197 SER H H 8.65 0.02 1 - 1111 197 SER HA H 4.49 0.02 1 - 1112 197 SER C C 173.92 0.2 1 - 1113 197 SER CA C 60.29 0.2 1 - 1114 197 SER CB C 62.61 0.2 1 - 1115 197 SER N N 108.83 0.2 1 - 1116 198 ILE H H 7.81 0.02 1 - 1117 198 ILE HA H 4.77 0.02 1 - 1118 198 ILE C C 174.40 0.2 1 - 1119 198 ILE CA C 59.70 0.2 1 - 1120 198 ILE CB C 40.50 0.2 1 - 1121 198 ILE N N 120.96 0.2 1 - 1122 199 LEU H H 8.29 0.02 1 - 1123 199 LEU HA H 4.79 0.02 1 - 1124 199 LEU C C 175.63 0.2 1 - 1125 199 LEU CA C 53.66 0.2 1 - 1126 199 LEU CB C 42.41 0.2 1 - 1127 199 LEU N N 125.17 0.2 1 - 1128 200 VAL H H 8.92 0.02 1 - 1129 200 VAL HA H 5.10 0.02 1 - 1130 200 VAL C C 173.59 0.2 1 - 1131 200 VAL CA C 61.13 0.2 1 - 1132 200 VAL CB C 34.32 0.2 1 - 1133 200 VAL N N 124.70 0.2 1 - 1134 201 ALA H H 8.67 0.02 1 - 1135 201 ALA HA H 5.34 0.02 1 - 1136 201 ALA C C 176.43 0.2 1 - 1137 201 ALA CA C 49.88 0.2 1 - 1138 201 ALA CB C 21.72 0.2 1 - 1139 201 ALA N N 127.79 0.2 1 - 1140 202 LYS H H 8.70 0.02 1 - 1141 202 LYS HA H 3.93 0.02 1 - 1142 202 LYS C C 176.20 0.2 1 - 1143 202 LYS CA C 54.81 0.2 1 - 1144 202 LYS CB C 33.84 0.2 1 - 1145 202 LYS N N 124.71 0.2 1 - 1146 203 LEU H H 8.44 0.02 1 - 1147 203 LEU HA H 4.40 0.02 1 - 1148 203 LEU C C 175.99 0.2 1 - 1149 203 LEU CA C 57.10 0.2 1 - 1150 203 LEU CB C 42.16 0.2 1 - 1151 203 LEU N N 128.95 0.2 1 - 1152 204 VAL H H 7.95 0.02 1 - 1153 204 VAL HA H 4.10 0.02 1 - 1154 204 VAL C C 173.23 0.2 1 - 1155 204 VAL CA C 61.48 0.2 1 - 1156 204 VAL CB C 35.27 0.2 1 - 1157 204 VAL N N 129.79 0.2 1 - 1158 205 THR H H 7.65 0.02 1 - 1159 205 THR HA H 5.48 0.02 1 - 1160 205 THR C C 176.35 0.2 1 - 1161 205 THR CA C 58.04 0.2 1 - 1162 205 THR CB C 71.88 0.2 1 - 1163 205 THR N N 111.66 0.2 1 - 1164 206 GLN H H 8.80 0.02 1 - 1165 206 GLN HA H 4.40 0.02 1 - 1166 206 GLN C C 179.17 0.2 1 - 1167 206 GLN CA C 58.99 0.2 1 - 1168 206 GLN CB C 29.33 0.2 1 - 1169 206 GLN N N 118.70 0.2 1 - 1170 207 GLU H H 9.49 0.02 1 - 1171 207 GLU HA H 3.93 0.02 1 - 1172 207 GLU C C 179.09 0.2 1 - 1173 207 GLU CA C 60.88 0.2 1 - 1174 207 GLU CB C 27.90 0.2 1 - 1175 207 GLU N N 119.59 0.2 1 - 1176 208 MET H H 7.63 0.02 1 - 1177 208 MET HA H 4.00 0.02 1 - 1178 208 MET C C 176.90 0.2 1 - 1179 208 MET CA C 58.50 0.2 1 - 1180 208 MET CB C 30.99 0.2 1 - 1181 208 MET N N 118.48 0.2 1 - 1182 209 PHE H H 7.12 0.02 1 - 1183 209 PHE HA H 4.30 0.02 1 - 1184 209 PHE C C 176.84 0.2 1 - 1185 209 PHE CA C 57.87 0.2 1 - 1186 209 PHE CB C 37.65 0.2 1 - 1187 209 PHE N N 114.45 0.2 1 - 1188 210 GLN H H 7.48 0.02 1 - 1189 210 GLN HA H 4.07 0.02 1 - 1190 210 GLN C C 176.76 0.2 1 - 1191 210 GLN CA C 58.47 0.2 1 - 1192 210 GLN CB C 28.38 0.2 1 - 1193 210 GLN N N 120.03 0.2 1 - 1194 211 ASN H H 7.93 0.02 1 - 1195 211 ASN HA H 4.59 0.02 1 - 1196 211 ASN C C 176.02 0.2 1 - 1197 211 ASN CA C 54.56 0.2 1 - 1198 211 ASN CB C 38.60 0.2 1 - 1199 211 ASN N N 115.19 0.2 1 - 1200 212 ILE H H 7.15 0.02 1 - 1201 212 ILE HA H 3.55 0.02 1 - 1202 212 ILE C C 175.53 0.2 1 - 1203 212 ILE CA C 63.19 0.2 1 - 1204 212 ILE CB C 37.41 0.2 1 - 1205 212 ILE N N 115.97 0.2 1 - 1206 213 ASP H H 7.54 0.02 1 - 1207 213 ASP HA H 4.63 0.02 1 - 1208 213 ASP C C 175.58 0.2 1 - 1209 213 ASP CA C 54.48 0.2 1 - 1210 213 ASP CB C 40.97 0.2 1 - 1211 213 ASP N N 121.19 0.2 1 - 1212 214 LYS H H 7.73 0.02 1 - 1213 214 LYS HA H 4.26 0.02 1 - 1214 214 LYS C C 176.11 0.2 1 - 1215 214 LYS CA C 56.48 0.2 1 - 1216 214 LYS CB C 32.93 0.2 1 - 1217 214 LYS N N 121.45 0.2 1 - 1218 215 LYS H H 8.39 0.02 1 - 1219 215 LYS HA H 4.35 0.02 1 - 1220 215 LYS C C 176.26 0.2 1 - 1221 215 LYS CA C 56.37 0.2 1 - 1222 215 LYS CB C 32.65 0.2 1 - 1223 215 LYS N N 124.00 0.2 1 - 1224 216 ILE H H 8.29 0.02 1 - 1225 216 ILE HA H 4.20 0.02 1 - 1226 216 ILE C C 175.28 0.2 1 - 1227 216 ILE CA C 61.23 0.2 1 - 1228 216 ILE CB C 38.36 0.2 1 - 1229 216 ILE N N 124.08 0.2 1 - 1230 217 GLU H H 8.01 0.02 1 - 1231 217 GLU HA H 4.16 0.02 1 - 1232 217 GLU C C 175.30 0.2 1 - 1233 217 GLU CA C 57.75 0.2 1 - 1234 217 GLU CB C 30.75 0.2 1 - 1235 217 GLU N N 130.11 0.2 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr4852.str.corr b/train_model/shifts/bmr4852.str.corr deleted file mode 100644 index 263e9e6..0000000 --- a/train_model/shifts/bmr4852.str.corr +++ /dev/null @@ -1,1121 +0,0 @@ -data_4852 - -#Corrected using PDB structure: 1CM9B -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -# 23 L H 5.50 7.56 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.00 N/A N/A N/A -3.38 0.12 -# -#bmr4852.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr4852.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A -3.38 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 N/A N/A N/A +/-0.56 +/-0.06 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.922 N/A N/A N/A 0.849 0.798 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.139 N/A N/A N/A 2.084 0.233 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -1H and 15N chemical shift assignments for Herpersvirus-8 MIP-II -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Shao Weiping . . - 2 Fernandez E. . . - 3 Wilken J. . . - 4 Thompson D. A. . - 5 Siani M A. . - 6 West J. . . - 7 Lolis E. . . - 8 Schweitzer B I . - - stop_ - - _BMRB_accession_number 4852 - _BMRB_flat_file_name bmr4852.str - _Entry_type new - _Submission_date 2000-10-08 - _Accession_date 2000-10-09 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 466 - '15N chemical shifts' 73 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Accessibility of selenomethionine proteins by total synthesis: structural -studies of human herpesvirus-8 MIP-II -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code . - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Shao Weiping . . - 2 Fernandez E. . . - 3 Wilken J. . . - 4 Thompson D. A. . - 5 Siani M A. . - 6 West J. . . - 7 Lolis E. . . - 8 Schweitzer B I . - - stop_ - - _Journal_abbreviation "FEBS Lett." - _Journal_volume 441 - _Journal_issue 1 - _Page_first 77 - _Page_last 82 - _Year 1998 - - loop_ - _Keyword - - chemokine - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_vMIP-II - _Saveframe_category molecular_system - - _Mol_system_name "vMIP-II monomer" - _Abbreviation_common vMIP-II - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - "vMIP-II monomer" $vMIP-II - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state "all disulfide bound" - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1VMP "A Chain A, Structure Of The Anti-Hiv Chemokine Vmip-Ii" . - PDB 1CM9 "A Chain A, Crystal Structure Of Viral Macrophage Inflammatory Protein- Ii" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_vMIP-II - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "herpesvirus-8 macrophage inflammatory protein-II" - _Name_variant . - _Abbreviation_common vMIP-II - _Mol_thiol_state "all disulfide bound" - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 74 - _Mol_residue_sequence -; -GDTLGASWHRPDKCCLGYQK -RPLPQVLLSSWYPTSQLCSK -PGVIFLTKRGRQVCADKSKD -WVKKLMQQLPVTAR -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 GLY 2 ASP 3 THR 4 LEU 5 GLY - 6 ALA 7 SER 8 TRP 9 HIS 10 ARG - 11 PRO 12 ASP 13 LYS 14 CYS 15 CYS - 16 LEU 17 GLY 18 TYR 19 GLN 20 LYS - 21 ARG 22 PRO 23 LEU 24 PRO 25 GLN - 26 VAL 27 LEU 28 LEU 29 SER 30 SER - 31 TRP 32 TYR 33 PRO 34 THR 35 SER - 36 GLN 37 LEU 38 CYS 39 SER 40 LYS - 41 PRO 42 GLY 43 VAL 44 ILE 45 PHE - 46 LEU 47 THR 48 LYS 49 ARG 50 GLY - 51 ARG 52 GLN 53 VAL 54 CYS 55 ALA - 56 ASP 57 LYS 58 SER 59 LYS 60 ASP - 61 TRP 62 VAL 63 LYS 64 LYS 65 LEU - 66 MET 67 GLN 68 GLN 69 LEU 70 PRO - 71 VAL 72 THR 73 ALA 74 ARG - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1HFG "A Chain A, Nmr Solution Structure Of Vmip-Ii1-71 From Kaposi's Sarcoma-Associated Herpesvirus(Minimized Average Structure)." 104.23 71 100 100 6e-37 - PDB 1HFN "A Chain A, Nmr Solution Structures OfVmip-Ii 1-71 From Kaposi's Sarcoma-AssociatedHerpesvirus" 104.23 71 100 100 6e-37 - PDB 1VMP "A Chain A, Structure Of The Anti-HivChemokine Vmip-Ii" 104.23 71 100 100 2e-37 - PDB 1CM9 "A Chain A, Crystal Structure Of ViralMacrophage Inflammatory Protein- Ii" 100.00 74 99 99 1e-38 - PDB 1HHV "A Chain A, Solution Structure Of VirusChemokine Vmip-Ii" 100.00 74 99 99 1e-38 - GenBank AAB61702.1 "vMIP-1B [Human herpesvirus 8]" 78.72 94 100 100 2e-39 - GenBank AAB62642.1 "ORF K4, vMIP-II, macrophageinflammatory protein 1-alpha homolog [Human herpesvirus8]" 78.72 94 100 100 2e-39 - GenBank AAC34941.1 "unknown [Human herpesvirus 8]" 78.72 94 100 100 2e-39 - GenBank AAC57093.1 "ORF K4; macrophage inflammatory proteinvMIP-II homolog [Human herpesvirus 8]" 78.72 94 100 100 2e-39 - REF NP_572064.1 "ORF K4; macrophage inflammatoryprotein vMIP-II homolog [Human herpesvirus 8]" 78.72 94 100 100 2e-39 - SWISS-PROT Q98157 "VMI2_HHV8 Viral macrophage inflammatoryprotein-II precursor (vMIP-II) (vMIP-1B)" 78.72 94 100 100 2e-39 - - stop_ - -save_ - - - ######################################## - # Molecular bond linkage definitions # - ######################################## - -save_crosslink_bond_definitions - _Saveframe_category crosslink_bonds - - - loop_ - _Bond_order - _Bond_type - _Atom_one_mol_system_component_name - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_atom_name - _Atom_two_mol_system_component_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_atom_name - - single disulfide "vMIP-II monomer" 14 CYS SG "vMIP-II monomer" 38 CYS SG - single disulfide "vMIP-II monomer" 15 CYS SG "vMIP-II monomer" 54 CYS SG - - stop_ - - loop_ - _Deleted_atom_mol_system_component_name - _Deleted_atom_residue_seq_code - _Deleted_atom_residue_label - _Deleted_atom_name - - "vMIP-II monomer" 14 CYS HG - "vMIP-II monomer" 15 CYS HG - "vMIP-II monomer" 38 CYS HG - "vMIP-II monomer" 54 CYS HG - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $vMIP-II "Human herpesvirus 8" 37296 . . . "Kaposi's sarcoma-associated herpesvirus" - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $vMIP-II 'chemical synthesis' . . . . . - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_Sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details -; -in H2O -; - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Concentration_min_value - _Concentration_max_value - _Isotopic_labeling - - $vMIP-II 2 mM . . . - 'sodium phosphate' 50 mM . . . - 'sodium azide' 0.1 mM . . . - - stop_ - -save_ - - -save_Sample_2 - _Saveframe_category sample - - _Sample_type solution - _Details -; -in D2O -; - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Concentration_min_value - _Concentration_max_value - _Isotopic_labeling - - $vMIP-II 2 mM . . . - 'sodium phosphate' 50 mM . . . - 'sodium azide' 0.1 mM . . . - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_Felix - _Saveframe_category software - - _Name Felix - - loop_ - _Task - - "data processing" - assignment - - stop_ - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model "Unity plus" - _Field_strength 600 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -1H-15N HSQC -DQF-COSY -TOCSY -NOESY -ROESY -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_Ex-cond_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 3.25 0.1 n/a - temperature 308 0.1 K - 'ionic strength' 0.10 0.001 M - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.0 internal direct . . . . - DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_CHEMICAL_SHIFT_LIST_FOR_vMIP-II - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $Sample_1 - - stop_ - - _Sample_conditions_label $Ex-cond_1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name "vMIP-II monomer" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 GLY H H 8.35 0.02 1 - 2 1 GLY HA2 H 3.76 0.02 2 - 3 1 GLY HA3 H 4.13 0.02 2 - 4 2 ASP H H 8.68 0.02 1 - 5 2 ASP HA H 4.83 0.02 1 - 6 2 ASP HB2 H 2.80 0.02 2 - 7 2 ASP HB3 H 2.87 0.02 2 - 8 2 ASP N N 123.62 0.2 1 - 9 3 THR H H 8.21 0.02 1 - 10 3 THR HA H 4.30 0.02 1 - 11 3 THR HB H 4.20 0.02 1 - 12 3 THR HG2 H 1.17 0.02 1 - 13 4 LEU H H 8.22 0.02 1 - 14 4 LEU HA H 4.31 0.02 1 - 15 4 LEU HB2 H 1.55 0.02 2 - 16 4 LEU HB3 H 1.64 0.02 2 - 17 4 LEU HD1 H 0.80 0.02 2 - 18 4 LEU HD2 H 0.84 0.02 2 - 19 4 LEU N N 125.02 0.2 1 - 20 5 GLY H H 8.25 0.02 1 - 21 5 GLY HA2 H 3.90 0.02 1 - 22 5 GLY HA3 H 3.90 0.02 1 - 23 5 GLY N N 109.93 0.2 1 - 24 6 ALA H H 8.06 0.02 1 - 25 6 ALA HA H 4.28 0.02 1 - 26 6 ALA HB H 1.30 0.02 1 - 27 6 ALA N N 124.02 0.2 1 - 28 7 SER H H 8.17 0.02 1 - 29 7 SER HA H 4.36 0.02 1 - 30 7 SER HB2 H 3.80 0.02 1 - 31 7 SER HB3 H 3.80 0.02 1 - 32 7 SER N N 114.72 0.2 1 - 33 8 TRP H H 7.86 0.02 1 - 34 8 TRP HA H 4.56 0.02 1 - 35 8 TRP HB2 H 3.17 0.02 1 - 36 8 TRP HB3 H 3.17 0.02 1 - 37 8 TRP HD1 H 7.17 0.02 1 - 38 8 TRP HE1 H 10.01 0.02 1 - 39 8 TRP HE3 H 7.51 0.02 1 - 40 8 TRP HZ2 H 7.38 0.02 1 - 41 8 TRP HZ3 H 7.06 0.02 1 - 42 8 TRP HH2 H 7.14 0.02 1 - 43 8 TRP N N 122.62 0.2 1 - 44 8 TRP NE1 N 133.10 0.2 1 - 45 9 HIS H H 7.92 0.02 1 - 46 9 HIS HA H 4.47 0.02 1 - 47 9 HIS HB2 H 2.89 0.02 1 - 48 9 HIS HB3 H 3.05 0.02 1 - 49 9 HIS HD2 H 7.06 0.02 1 - 50 9 HIS HE1 H 8.54 0.02 1 - 51 9 HIS N N 120.92 0.2 1 - 52 10 ARG H H 8.04 0.02 1 - 53 10 ARG HA H 4.23 0.02 1 - 54 10 ARG HB2 H 1.70 0.02 1 - 55 10 ARG HB3 H 1.58 0.02 1 - 56 10 ARG HG2 H 1.41 0.02 2 - 57 10 ARG HG3 H 1.53 0.02 2 - 58 10 ARG HD2 H 3.07 0.02 1 - 59 10 ARG HD3 H 3.07 0.02 1 - 60 10 ARG HE H 7.13 0.02 1 - 61 10 ARG N N 123.62 0.2 1 - 62 11 PRO HA H 4.41 0.02 1 - 63 11 PRO HB2 H 2.20 0.02 1 - 64 11 PRO HB3 H 2.20 0.02 1 - 65 11 PRO HG2 H 1.92 0.02 2 - 66 11 PRO HG3 H 1.96 0.02 2 - 67 11 PRO HD2 H 3.56 0.02 2 - 68 11 PRO HD3 H 3.69 0.02 2 - 69 12 ASP H H 8.42 0.02 1 - 70 12 ASP HA H 4.68 0.02 1 - 71 12 ASP HB2 H 2.75 0.02 2 - 72 12 ASP HB3 H 2.80 0.02 2 - 73 12 ASP N N 120.72 0.02 1 - 74 13 LYS H H 8.02 0.02 1 - 75 13 LYS HA H 4.46 0.02 1 - 76 13 LYS HB2 H 1.80 0.02 2 - 77 13 LYS HB3 H 1.91 0.02 2 - 78 13 LYS HG2 H 1.44 0.02 1 - 79 13 LYS HG3 H 1.44 0.02 1 - 80 13 LYS HD2 H 1.71 0.02 1 - 81 13 LYS HD3 H 1.71 0.02 1 - 82 13 LYS HE2 H 2.97 0.02 1 - 83 13 LYS HE3 H 2.97 0.02 1 - 84 13 LYS N N 121.82 0.2 1 - 85 14 CYS H H 8.20 0.02 1 - 86 14 CYS HA H 5.05 0.02 1 - 87 14 CYS HB2 H 3.46 0.02 1 - 88 14 CYS HB3 H 2.66 0.02 1 - 89 14 CYS N N 115.62 0.2 1 - 90 15 CYS H H 8.85 0.02 1 - 91 15 CYS HA H 4.68 0.02 1 - 92 15 CYS HB2 H 2.64 0.02 1 - 93 15 CYS HB3 H 2.64 0.02 1 - 94 16 LEU H H 8.76 0.02 1 - 95 16 LEU HA H 4.27 0.02 1 - 96 16 LEU HB2 H 1.58 0.02 1 - 97 16 LEU HB3 H 1.58 0.02 1 - 98 16 LEU HG H 1.58 0.02 4 - 99 16 LEU HD1 H 0.83 0.02 1 - 100 16 LEU HD2 H 0.90 0.02 1 - 101 16 LEU N N 124.12 0.2 1 - 102 17 GLY H H 7.34 0.02 1 - 103 17 GLY HA2 H 3.70 0.02 1 - 104 17 GLY HA3 H 3.70 0.02 1 - 105 17 GLY N N 107.12 0.2 1 - 106 18 TYR H H 8.13 0.02 1 - 107 18 TYR HA H 4.85 0.02 1 - 108 18 TYR HB2 H 3.13 0.02 1 - 109 18 TYR HB3 H 2.70 0.02 1 - 110 18 TYR HD1 H 6.85 0.02 1 - 111 18 TYR HD2 H 6.85 0.02 1 - 112 18 TYR HE1 H 6.69 0.02 1 - 113 18 TYR HE2 H 6.69 0.02 1 - 114 18 TYR N N 117.22 0.2 1 - 115 19 GLN H H 8.84 0.02 1 - 116 19 GLN HA H 4.33 0.02 1 - 117 19 GLN HB2 H 2.07 0.02 1 - 118 19 GLN HB3 H 2.46 0.02 1 - 119 19 GLN HG2 H 2.63 0.02 1 - 120 19 GLN HG3 H 2.63 0.02 1 - 121 19 GLN HE21 H 6.89 0.02 2 - 122 19 GLN HE22 H 8.29 0.02 2 - 123 19 GLN N N 124.02 0.2 1 - 124 19 GLN NE2 N 116.60 0.2 1 - 125 20 LYS H H 8.71 0.02 1 - 126 20 LYS HA H 4.48 0.02 1 - 127 20 LYS HB2 H 1.94 0.02 1 - 128 20 LYS HB3 H 1.94 0.02 1 - 129 20 LYS HG2 H 1.52 0.02 2 - 130 20 LYS HG3 H 1.64 0.02 2 - 131 20 LYS HD2 H 1.78 0.02 1 - 132 20 LYS HD3 H 1.78 0.02 1 - 133 20 LYS HE2 H 3.09 0.02 1 - 134 20 LYS HE3 H 3.09 0.02 1 - 135 20 LYS N N 128.72 0.2 1 - 136 21 ARG H H 7.69 0.02 1 - 137 21 ARG HA H 4.42 0.02 1 - 138 21 ARG HB2 H 1.56 0.02 4 - 139 21 ARG HB3 H 1.56 0.02 4 - 140 21 ARG HG2 H 1.56 0.02 4 - 141 21 ARG HG3 H 1.56 0.02 4 - 142 21 ARG HD2 H 3.12 0.02 1 - 143 21 ARG HD3 H 3.12 0.02 1 - 144 21 ARG HE H 7.13 0.02 1 - 145 21 ARG N N 120.72 0.02 1 - 146 22 PRO HA H 1.84 0.02 1 - 147 22 PRO HB2 H 1.06 0.02 2 - 148 22 PRO HB3 H 1.10 0.02 2 - 149 22 PRO HG2 H 0.59 0.02 2 - 150 22 PRO HG3 H 1.58 0.02 2 - 151 22 PRO HD2 H 3.12 0.02 2 - 152 22 PRO HD3 H 3.46 0.02 2 - 153 23 LEU H H 5.38 0.02 1 - 154 23 LEU HA H 4.50 0.02 1 - 155 23 LEU HB2 H 1.11 0.02 1 - 156 23 LEU HB3 H 1.37 0.02 1 - 157 23 LEU HG H 1.60 0.02 1 - 158 23 LEU HD1 H 0.82 0.02 1 - 159 23 LEU HD2 H 0.86 0.02 1 - 160 24 PRO HA H 4.40 0.02 1 - 161 24 PRO HB2 H 1.90 0.02 1 - 162 24 PRO HB3 H 2.27 0.02 1 - 163 24 PRO HG2 H 1.98 0.02 2 - 164 24 PRO HG3 H 2.03 0.02 2 - 165 24 PRO HD2 H 3.44 0.02 2 - 166 24 PRO HD3 H 3.74 0.02 2 - 167 25 GLN H H 8.61 0.02 1 - 168 25 GLN HA H 3.56 0.02 1 - 169 25 GLN HB2 H 1.95 0.02 1 - 170 25 GLN HB3 H 2.10 0.02 1 - 171 25 GLN HG2 H 2.26 0.02 2 - 172 25 GLN HG3 H 2.30 0.02 2 - 173 25 GLN N N 123.82 0.2 1 - 174 25 GLN NE2 N 113.80 0.2 1 - 175 26 VAL H H 7.73 0.02 1 - 176 26 VAL HA H 4.09 0.02 1 - 177 26 VAL HB H 2.27 0.02 1 - 178 26 VAL HG1 H 0.96 0.02 1 - 179 26 VAL HG2 H 1.01 0.02 1 - 180 26 VAL N N 112.42 0.2 1 - 181 27 LEU H H 7.37 0.02 1 - 182 27 LEU HA H 4.42 0.02 1 - 183 27 LEU HB2 H 1.67 0.02 2 - 184 27 LEU HB3 H 1.74 0.02 2 - 185 27 LEU HG H 1.74 0.02 4 - 186 27 LEU HD1 H 0.91 0.02 1 - 187 27 LEU HD2 H 0.94 0.02 1 - 188 27 LEU N N 119.02 0.2 1 - 189 28 LEU H H 8.03 0.02 1 - 190 28 LEU HA H 4.82 0.02 1 - 191 28 LEU HB2 H 1.41 0.02 1 - 192 28 LEU HB3 H 2.06 0.02 1 - 193 28 LEU HG H 1.78 0.02 1 - 194 28 LEU HD1 H 0.41 0.02 1 - 195 28 LEU HD2 H 0.65 0.02 1 - 196 28 LEU N N 120.32 0.2 1 - 197 29 SER H H 9.16 0.02 1 - 198 29 SER HA H 4.78 0.02 1 - 199 29 SER HB2 H 3.58 0.02 2 - 200 29 SER HB3 H 3.72 0.02 2 - 201 29 SER N N 113.12 0.2 1 - 202 30 SER H H 7.87 0.02 1 - 203 30 SER HA H 5.14 0.02 1 - 204 30 SER HB2 H 3.87 0.02 2 - 205 30 SER HB3 H 4.06 0.02 2 - 206 30 SER N N 111.22 0.2 1 - 207 31 TRP H H 8.37 0.02 1 - 208 31 TRP HA H 5.89 0.02 1 - 209 31 TRP HB2 H 2.93 0.02 2 - 210 31 TRP HB3 H 2.59 0.02 2 - 211 31 TRP HD1 H 6.83 0.02 4 - 212 31 TRP HE1 H 9.60 0.02 1 - 213 31 TRP HE3 H 6.83 0.02 4 - 214 31 TRP HZ2 H 7.43 0.02 1 - 215 31 TRP HZ3 H 6.70 0.02 1 - 216 31 TRP HH2 H 7.07 0.02 1 - 217 31 TRP N N 117.22 0.2 1 - 218 31 TRP NE1 N 134.70 0.2 1 - 219 32 TYR H H 8.90 0.02 1 - 220 32 TYR HA H 4.58 0.02 1 - 221 32 TYR HB2 H 2.89 0.02 2 - 222 32 TYR HB3 H 3.03 0.02 2 - 223 32 TYR HD1 H 7.01 0.02 1 - 224 32 TYR HD2 H 7.01 0.02 1 - 225 32 TYR HE1 H 6.58 0.02 1 - 226 32 TYR HE2 H 6.58 0.02 1 - 227 32 TYR N N 114.22 0.2 1 - 228 33 PRO HA H 5.10 0.02 1 - 229 33 PRO HB2 H 2.42 0.02 2 - 230 33 PRO HB3 H 2.27 0.02 2 - 231 33 PRO HG2 H 2.19 0.02 1 - 232 33 PRO HG3 H 2.19 0.02 1 - 233 33 PRO HD2 H 3.50 0.02 2 - 234 33 PRO HD3 H 3.66 0.02 2 - 235 34 THR H H 7.77 0.02 1 - 236 34 THR HA H 4.50 0.02 1 - 237 34 THR HB H 4.90 0.02 1 - 238 34 THR HG2 H 1.22 0.02 1 - 239 34 THR N N 109.22 0.2 1 - 240 35 SER H H 8.69 0.02 1 - 241 35 SER HA H 4.36 0.02 1 - 242 35 SER HB2 H 3.96 0.02 1 - 243 35 SER HB3 H 4.12 0.02 1 - 244 35 SER N N 115.22 0.2 1 - 245 36 GLN H H 9.01 0.02 1 - 246 36 GLN HA H 4.25 0.02 1 - 247 36 GLN HB2 H 2.10 0.02 1 - 248 36 GLN HB3 H 2.19 0.02 1 - 249 36 GLN HG2 H 2.45 0.02 2 - 250 36 GLN HG3 H 2.49 0.02 2 - 251 36 GLN N N 126.82 0.02 1 - 252 36 GLN NE2 N 113.80 0.2 1 - 253 37 LEU H H 8.19 0.02 1 - 254 37 LEU HA H 4.26 0.02 1 - 255 37 LEU HB2 H 1.58 0.02 4 - 256 37 LEU HB3 H 1.58 0.02 4 - 257 37 LEU HG H 1.58 0.02 4 - 258 37 LEU HD1 H 0.83 0.02 2 - 259 37 LEU HD2 H 0.89 0.02 2 - 260 37 LEU N N 118.52 0.2 1 - 261 38 CYS H H 7.35 0.02 1 - 262 38 CYS HA H 4.60 0.02 1 - 263 38 CYS HB2 H 3.43 0.02 1 - 264 38 CYS HB3 H 2.73 0.02 1 - 265 38 CYS N N 118.42 0.02 1 - 266 39 SER H H 8.61 0.02 1 - 267 39 SER HA H 4.15 0.02 1 - 268 39 SER HB2 H 3.91 0.02 1 - 269 39 SER HB3 H 3.91 0.02 1 - 270 39 SER N N 118.72 0.02 1 - 271 40 LYS H H 8.05 0.02 1 - 272 40 LYS HA H 4.74 0.02 1 - 273 40 LYS HB2 H 1.68 0.02 1 - 274 40 LYS HB3 H 1.68 0.02 1 - 275 40 LYS HG2 H 1.29 0.02 2 - 276 40 LYS HG3 H 1.32 0.02 2 - 277 40 LYS HD2 H 1.44 0.02 1 - 278 40 LYS HD3 H 1.44 0.02 1 - 279 40 LYS HE2 H 2.82 0.02 1 - 280 40 LYS HE3 H 2.82 0.02 1 - 281 40 LYS HZ H 7.63 0.02 1 - 282 40 LYS N N 120.52 0.2 1 - 283 41 PRO HA H 4.58 0.02 1 - 284 41 PRO HB2 H 1.88 0.02 2 - 285 41 PRO HB3 H 2.26 0.02 2 - 286 41 PRO HG2 H 2.04 0.02 1 - 287 41 PRO HG3 H 2.04 0.02 1 - 288 41 PRO HD2 H 3.60 0.02 2 - 289 41 PRO HD3 H 3.74 0.02 2 - 290 42 GLY H H 8.34 0.02 1 - 291 42 GLY HA2 H 4.16 0.02 1 - 292 42 GLY HA3 H 4.59 0.02 1 - 293 42 GLY N N 109.72 0.02 1 - 294 43 VAL H H 8.68 0.02 1 - 295 43 VAL HA H 4.64 0.02 1 - 296 43 VAL HB H 1.62 0.02 1 - 297 43 VAL HG1 H 0.34 0.02 1 - 298 43 VAL HG2 H 0.45 0.02 1 - 299 43 VAL N N 119.92 0.02 1 - 300 44 ILE H H 8.83 0.02 1 - 301 44 ILE HA H 4.55 0.02 1 - 302 44 ILE HB H 1.74 0.02 1 - 303 44 ILE HG12 H 1.52 0.02 2 - 304 44 ILE HG13 H 1.89 0.02 2 - 305 44 ILE HG2 H 0.76 0.02 1 - 306 44 ILE HD1 H 0.62 0.02 1 - 307 44 ILE N N 124.42 0.02 1 - 308 45 PHE H H 9.11 0.02 1 - 309 45 PHE HA H 5.23 0.02 1 - 310 45 PHE HB2 H 2.98 0.02 1 - 311 45 PHE HB3 H 2.77 0.02 1 - 312 45 PHE HD1 H 7.08 0.02 1 - 313 45 PHE HD2 H 7.08 0.02 1 - 314 45 PHE HE1 H 6.68 0.02 1 - 315 45 PHE HE2 H 6.68 0.02 1 - 316 45 PHE HZ H 6.83 0.02 1 - 317 45 PHE N N 123.12 0.02 1 - 318 46 LEU H H 8.94 0.02 1 - 319 46 LEU HA H 5.38 0.02 1 - 320 46 LEU HB2 H 1.68 0.02 2 - 321 46 LEU HB3 H 1.72 0.02 2 - 322 46 LEU HG H 1.70 0.02 1 - 323 46 LEU HD1 H 0.60 0.02 1 - 324 46 LEU HD2 H 0.92 0.02 1 - 325 46 LEU N N 123.62 0.2 1 - 326 47 THR H H 9.35 0.02 1 - 327 47 THR HA H 5.00 0.02 1 - 328 47 THR HB H 4.88 0.02 1 - 329 47 THR HG2 H 1.21 0.02 1 - 330 47 THR HG1 H 6.21 0.02 1 - 331 47 THR N N 115.12 0.2 1 - 332 48 LYS H H 8.74 0.02 1 - 333 48 LYS HA H 4.14 0.02 1 - 334 48 LYS HB2 H 1.92 0.02 1 - 335 48 LYS HB3 H 1.72 0.02 1 - 336 48 LYS HG2 H 1.23 0.02 2 - 337 48 LYS HG3 H 1.33 0.02 2 - 338 48 LYS HD2 H 1.72 0.02 1 - 339 48 LYS HD3 H 1.72 0.02 1 - 340 48 LYS HE2 H 3.00 0.02 1 - 341 48 LYS HE3 H 3.00 0.02 1 - 342 48 LYS HZ H 7.45 0.02 1 - 343 48 LYS N N 121.82 0.2 1 - 344 49 ARG H H 7.49 0.02 1 - 345 49 ARG HA H 4.50 0.02 1 - 346 49 ARG HB2 H 2.15 0.02 1 - 347 49 ARG HB3 H 1.64 0.02 1 - 348 49 ARG HG2 H 1.75 0.02 1 - 349 49 ARG HG3 H 1.75 0.02 1 - 350 49 ARG HD2 H 3.22 0.02 1 - 351 49 ARG HD3 H 3.22 0.02 1 - 352 49 ARG HE H 7.18 0.02 1 - 353 49 ARG N N 115.22 0.2 1 - 354 50 GLY H H 7.98 0.02 1 - 355 50 GLY HA2 H 3.66 0.02 2 - 356 50 GLY HA3 H 4.23 0.02 2 - 357 50 GLY N N 108.58 0.2 1 - 358 51 ARG H H 7.51 0.02 1 - 359 51 ARG HA H 4.54 0.02 1 - 360 51 ARG HB2 H 1.73 0.02 2 - 361 51 ARG HB3 H 1.89 0.02 2 - 362 51 ARG HG2 H 1.50 0.02 1 - 363 51 ARG HG3 H 1.50 0.02 1 - 364 51 ARG HD2 H 3.14 0.02 1 - 365 51 ARG HD3 H 3.14 0.02 1 - 366 51 ARG HE H 7.19 0.02 1 - 367 51 ARG N N 120.12 0.2 1 - 368 52 GLN H H 8.49 0.02 1 - 369 52 GLN HA H 5.25 0.02 1 - 370 52 GLN HB2 H 2.03 0.02 1 - 371 52 GLN HB3 H 1.95 0.02 1 - 372 52 GLN HG2 H 2.21 0.02 2 - 373 52 GLN HG3 H 2.47 0.02 2 - 374 52 GLN N N 121.22 0.2 1 - 375 52 GLN NE2 N 115.70 0.2 1 - 376 53 VAL H H 9.40 0.02 1 - 377 53 VAL HA H 4.44 0.02 1 - 378 53 VAL HB H 2.12 0.02 1 - 379 53 VAL HG1 H 0.87 0.02 1 - 380 53 VAL HG2 H 1.05 0.02 1 - 381 53 VAL N N 124.42 0.02 1 - 382 54 CYS H H 8.85 0.02 1 - 383 54 CYS HA H 5.32 0.02 1 - 384 54 CYS HB2 H 3.29 0.02 2 - 385 54 CYS HB3 H 3.42 0.02 2 - 386 54 CYS N N 126.52 0.02 1 - 387 55 ALA H H 9.70 0.02 1 - 388 55 ALA HA H 4.87 0.02 1 - 389 55 ALA HB H 1.27 0.02 1 - 390 55 ALA N N 126.52 0.02 1 - 391 56 ASP H H 8.23 0.02 1 - 392 56 ASP HA H 3.93 0.02 1 - 393 56 ASP HB2 H 2.38 0.02 1 - 394 56 ASP HB3 H 1.37 0.02 1 - 395 56 ASP N N 120.12 0.2 1 - 396 57 LYS H H 7.69 0.02 1 - 397 57 LYS HA H 3.69 0.02 1 - 398 57 LYS HB2 H 1.40 0.02 2 - 399 57 LYS HB3 H 1.68 0.02 2 - 400 57 LYS HG2 H 1.12 0.02 1 - 401 57 LYS HG3 H 1.12 0.02 1 - 402 57 LYS HD2 H 1.47 0.02 1 - 403 57 LYS HD3 H 1.47 0.02 1 - 404 57 LYS HE2 H 2.82 0.02 1 - 405 57 LYS HE3 H 2.82 0.02 1 - 406 57 LYS HZ H 7.39 0.02 1 - 407 57 LYS N N 124.32 0.02 1 - 408 58 SER H H 8.20 0.02 1 - 409 58 SER HA H 4.15 0.02 1 - 410 58 SER HB2 H 3.84 0.02 1 - 411 58 SER HB3 H 3.74 0.02 1 - 412 58 SER N N 113.42 0.02 1 - 413 59 LYS H H 7.23 0.02 1 - 414 59 LYS HA H 4.31 0.02 1 - 415 59 LYS HB2 H 1.48 0.02 1 - 416 59 LYS HB3 H 1.48 0.02 1 - 417 59 LYS HG2 H 1.24 0.02 1 - 418 59 LYS HG3 H 1.24 0.02 1 - 419 59 LYS HD2 H 1.73 0.02 1 - 420 59 LYS HD3 H 1.73 0.02 1 - 421 59 LYS HE2 H 2.94 0.02 2 - 422 59 LYS HE3 H 3.10 0.02 2 - 423 59 LYS N N 121.42 0.2 1 - 424 60 ASP H H 9.07 0.02 1 - 425 60 ASP HA H 4.15 0.02 1 - 426 60 ASP HB2 H 2.84 0.02 1 - 427 60 ASP HB3 H 2.89 0.02 1 - 428 60 ASP N N 124.82 0.02 1 - 429 61 TRP H H 8.47 0.02 1 - 430 61 TRP HA H 4.30 0.02 1 - 431 61 TRP HB2 H 3.23 0.02 1 - 432 61 TRP HB3 H 3.48 0.02 1 - 433 61 TRP HD1 H 7.67 0.02 1 - 434 61 TRP HE1 H 10.57 0.02 1 - 435 61 TRP HE3 H 7.32 0.02 1 - 436 61 TRP HZ2 H 7.26 0.02 1 - 437 61 TRP HZ3 H 6.50 0.02 1 - 438 61 TRP HH2 H 6.70 0.02 1 - 439 61 TRP N N 117.72 0.02 1 - 440 61 TRP NE1 N 134.50 0.02 1 - 441 62 VAL H H 5.99 0.02 1 - 442 62 VAL HA H 2.95 0.02 1 - 443 62 VAL HB H 1.73 0.02 1 - 444 62 VAL HG1 H -0.79 0.02 1 - 445 62 VAL HG2 H 0.38 0.02 1 - 446 62 VAL N N 124.92 0.02 1 - 447 63 LYS H H 7.56 0.02 1 - 448 63 LYS HA H 4.03 0.02 1 - 449 63 LYS HB2 H 1.73 0.02 1 - 450 63 LYS HB3 H 1.42 0.02 1 - 451 63 LYS HG2 H 1.24 0.02 1 - 452 63 LYS HG3 H 1.24 0.02 1 - 453 63 LYS HD2 H 1.56 0.02 1 - 454 63 LYS HD3 H 1.56 0.02 1 - 455 63 LYS HE2 H 2.82 0.02 1 - 456 63 LYS HE3 H 2.82 0.02 1 - 457 63 LYS N N 119.92 0.02 1 - 458 64 LYS H H 7.72 0.02 1 - 459 64 LYS HA H 3.99 0.02 1 - 460 64 LYS HB2 H 1.80 0.02 1 - 461 64 LYS HB3 H 1.80 0.02 1 - 462 64 LYS HG2 H 1.41 0.02 1 - 463 64 LYS HG3 H 1.41 0.02 1 - 464 64 LYS HD2 H 1.64 0.02 1 - 465 64 LYS HD3 H 1.64 0.02 1 - 466 64 LYS HE2 H 2.96 0.02 1 - 467 64 LYS HE3 H 2.96 0.02 1 - 468 64 LYS N N 117.52 0.02 1 - 469 65 LEU H H 7.08 0.02 1 - 470 65 LEU HA H 4.06 0.02 1 - 471 65 LEU HB2 H 1.17 0.02 2 - 472 65 LEU HB3 H 2.03 0.02 4 - 473 65 LEU HG H 2.03 0.02 4 - 474 65 LEU HD1 H 0.65 0.02 1 - 475 65 LEU HD2 H 0.84 0.02 1 - 476 65 LEU N N 119.62 0.2 1 - 477 66 MET H H 7.93 0.02 1 - 478 66 MET HA H 2.92 0.02 1 - 479 66 MET HB2 H 1.80 0.02 1 - 480 66 MET HB3 H 1.80 0.02 1 - 481 66 MET HG2 H 2.00 0.02 1 - 482 66 MET HG3 H 2.00 0.02 1 - 483 66 MET N N 117.32 0.02 1 - 484 67 GLN H H 7.10 0.02 1 - 485 67 GLN HA H 4.27 0.02 1 - 486 67 GLN HB2 H 2.22 0.02 1 - 487 67 GLN HB3 H 2.22 0.02 1 - 488 67 GLN HG2 H 2.42 0.02 2 - 489 67 GLN HG3 H 2.55 0.02 2 - 490 67 GLN N N 113.82 0.02 1 - 491 67 GLN NE2 N 114.90 0.02 1 - 492 68 GLN H H 7.50 0.02 1 - 493 68 GLN HA H 4.37 0.02 1 - 494 68 GLN HB2 H 2.23 0.02 1 - 495 68 GLN HB3 H 1.99 0.02 1 - 496 68 GLN HG2 H 2.39 0.02 2 - 497 68 GLN HG3 H 2.52 0.02 2 - 498 68 GLN N N 116.82 0.2 1 - 499 68 GLN NE2 N 114.70 0.2 1 - 500 69 LEU H H 7.95 0.02 1 - 501 69 LEU HA H 4.93 0.02 1 - 502 69 LEU HB2 H 2.13 0.02 1 - 503 69 LEU HB3 H 1.54 0.02 1 - 504 69 LEU HG H 1.80 0.02 1 - 505 69 LEU HD1 H 0.22 0.02 1 - 506 69 LEU HD2 H 0.97 0.02 1 - 507 69 LEU N N 121.22 0.02 1 - 508 70 PRO HA H 4.62 0.02 1 - 509 70 PRO HB2 H 1.95 0.02 2 - 510 70 PRO HB3 H 2.28 0.02 2 - 511 70 PRO HG2 H 2.16 0.02 1 - 512 70 PRO HG3 H 2.16 0.02 1 - 513 70 PRO HD2 H 3.88 0.02 2 - 514 70 PRO HD3 H 4.01 0.02 2 - 515 71 VAL H H 7.69 0.02 1 - 516 71 VAL HA H 3.95 0.02 1 - 517 71 VAL HB H 1.48 0.02 1 - 518 71 VAL HG1 H 0.58 0.02 1 - 519 71 VAL HG2 H 0.25 0.02 1 - 520 71 VAL N N 119.12 0.02 1 - 521 72 THR H H 8.58 0.02 1 - 522 72 THR HA H 3.98 0.02 1 - 523 72 THR HB H 3.67 0.02 1 - 524 72 THR HG2 H 1.05 0.02 1 - 525 72 THR N N 124.42 0.2 1 - 526 73 ALA H H 8.11 0.02 1 - 527 73 ALA HA H 4.22 0.02 1 - 528 73 ALA HB H 1.27 0.02 1 - 529 73 ALA N N 128.72 0.02 1 - 530 74 ARG H H 7.82 0.02 1 - 531 74 ARG HA H 4.02 0.02 1 - 532 74 ARG HB2 H 1.52 0.02 2 - 533 74 ARG HB3 H 1.68 0.02 2 - 534 74 ARG HG2 H 1.38 0.02 1 - 535 74 ARG HG3 H 1.38 0.02 1 - 536 74 ARG HD2 H 2.95 0.02 1 - 537 74 ARG HD3 H 2.95 0.02 1 - 538 74 ARG HE H 7.01 0.02 1 - 539 74 ARG N N 123.92 0.2 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr4854.str.corr b/train_model/shifts/bmr4854.str.corr deleted file mode 100644 index 07034a3..0000000 --- a/train_model/shifts/bmr4854.str.corr +++ /dev/null @@ -1,2799 +0,0 @@ -data_4854 - -#Corrected using PDB structure: 1MI4A -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 3 S HA 4.09 5.04 -# 5 T HA 4.28 4.99 -# 12 V HA 4.16 4.99 -# 15 T HA 4.34 5.09 -# 24 V HA 4.40 3.69 -# 77 G HA 4.64 3.84 -# 80 G HA 2.72 4.31 -# 87 A HA 4.98 3.83 -#117 G HA 4.79 2.94 -#124 R HA 3.88 4.73 -#127 G HA 4.81 3.93 -#135 L HA 5.26 4.14 -#136 G HA 4.36 3.60 -#137 G HA 2.59 4.00 -#155 G HA 2.64 3.72 -#156 G HA 2.62 3.95 -#159 G HA 4.52 3.76 -#166 G HA 0.90 4.22 -#193 G HA 4.99 4.23 -#212 G HA 2.64 4.15 -#220 Y HA 4.70 3.53 -#227 G HA 2.56 3.73 -#228 G HA 4.70 3.96 -#235 G HA 4.99 3.94 -#237 Y HA 6.03 4.68 -# -#After reference correction, the following residues still -#have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -#170 S CA 66.63 60.31 -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -# 69 D N 123.57 112.25 -#147 N N 110.45 121.15 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -#147 N H 4.10 6.28 -#153 L H 0.20 9.19 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#0.01 -0.20 0.16 -0.02 -0.14 0.11 -# -#bmr4854.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr4854.str file): -#HA CA CB CO N HN -#N/A -0.02 -0.02 -0.02 -0.14 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.02 +/-0.13 +/-0.13 +/-0.14 +/-0.31 +/-0.04 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.600 0.966 0.994 0.747 0.835 0.449 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.154 0.918 0.912 1.009 2.173 0.304 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Chemical shift assignments for the isolated N-terminal domain of EPSP synthase -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Stauffer Melissa . . - 2 Young John . . - 3 Helms Greg . . - 4 Evans Jeremy N.S. . - - stop_ - - _BMRB_accession_number 4854 - _BMRB_flat_file_name bmr4854.str - _Entry_type new - _Submission_date 2000-10-12 - _Accession_date 2000-10-12 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 1090 - '13C chemical shifts' 867 - '15N chemical shifts' 195 - - stop_ - - loop_ - _Related_BMRB_accession_number - _Relationship - - 4848 "N-terminal Domain of 5-Enolpyruvylshikimate-3-phosphate Synthase in the presence of substrate" - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Letter to the Editor: Sequential Assignments of the Isolated N-terminal Domain -of 5-Enolpyruvylshikimate-3-phosphate Synthase -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code 21447269 - _PubMed_ID 11563562 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Stauffer Melissa E. . - 2 Young John K. . - 3 Helms Greg L. . - 4 Evans Jeremy N.S. . - - stop_ - - _Journal_abbreviation "J. Biomol. NMR" - _Journal_volume 20 - _Journal_issue 4 - _Page_first 387 - _Page_last 388 - _Year 2001 - - loop_ - _Keyword - - "NMR" - "EPSP synthase" - "shikimate-3-phosphate" - "MurA" - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_EPSP_synthase - _Saveframe_category molecular_system - - _Mol_system_name "N-terminal domain of 5-enolpyruvyl shikimate-3-phosphate synthase" - _Abbreviation_common "EPSP synthase" - _Enzyme_commission_number 2.5.1.9 - - loop_ - _Mol_system_component_name - _Mol_label - - "N-terminal domain EPSPs" $Nterm_EPSPs - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'all free' - - loop_ - _Biological_function - - -; -enolpyruvyl transfer from PEP to Shikimate-3-phosphate to form enolpyruvyl -shikimate-3-phosphate -; - - stop_ - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1EPS ? -; -This deposition is concerned only with the N-terminal domain of EPSP synthase. The -crystal structure of the entire enzyme is designated 1EPS in the PDB. -; - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_Nterm_EPSPs - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "N-terminal EPSP synthase" - _Name_variant . - _Abbreviation_common "Nterm EPSPs" - _Mol_thiol_state 'all free' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 240 - _Mol_residue_sequence -; -MESLTLQPIARVDGTINLPG -SKSVSNRALLLAALAHGKTV -LTNLLDSDDVRHMLNALTAL -GVSYTLSADRTRCEIIGNGG -PLHAEGALELFLGNAGTAMR -PLAAALCLGSNDIVLTGEPR -MKERPIGHLVDALRLGGAKI -TYLEQENYPPLRLQGGFTGG -NVDVDGSVSSQFLTALLMTA -PLAPEDTVIRIKGDLVSKPY -IDITLNLMKTFGVEIENQHY -QQFVVKGGQSYQSPGTYLVE -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 GLU 3 SER 4 LEU 5 THR - 6 LEU 7 GLN 8 PRO 9 ILE 10 ALA - 11 ARG 12 VAL 13 ASP 14 GLY 15 THR - 16 ILE 17 ASN 18 LEU 19 PRO 20 GLY - 21 SER 22 LYS 23 SER 24 VAL 25 SER - 26 ASN 27 ARG 28 ALA 29 LEU 30 LEU - 31 LEU 32 ALA 33 ALA 34 LEU 35 ALA - 36 HIS 37 GLY 38 LYS 39 THR 40 VAL - 41 LEU 42 THR 43 ASN 44 LEU 45 LEU - 46 ASP 47 SER 48 ASP 49 ASP 50 VAL - 51 ARG 52 HIS 53 MET 54 LEU 55 ASN - 56 ALA 57 LEU 58 THR 59 ALA 60 LEU - 61 GLY 62 VAL 63 SER 64 TYR 65 THR - 66 LEU 67 SER 68 ALA 69 ASP 70 ARG - 71 THR 72 ARG 73 CYS 74 GLU 75 ILE - 76 ILE 77 GLY 78 ASN 79 GLY 80 GLY - 81 PRO 82 LEU 83 HIS 84 ALA 85 GLU - 86 GLY 87 ALA 88 LEU 89 GLU 90 LEU - 91 PHE 92 LEU 93 GLY 94 ASN 95 ALA - 96 GLY 97 THR 98 ALA 99 MET 100 ARG - 101 PRO 102 LEU 103 ALA 104 ALA 105 ALA - 106 LEU 107 CYS 108 LEU 109 GLY 110 SER - 111 ASN 112 ASP 113 ILE 114 VAL 115 LEU - 116 THR 117 GLY 118 GLU 119 PRO 120 ARG - 121 MET 122 LYS 123 GLU 124 ARG 125 PRO - 126 ILE 127 GLY 128 HIS 129 LEU 130 VAL - 131 ASP 132 ALA 133 LEU 134 ARG 135 LEU - 136 GLY 137 GLY 138 ALA 139 LYS 140 ILE - 141 THR 142 TYR 143 LEU 144 GLU 145 GLN - 146 GLU 147 ASN 148 TYR 149 PRO 150 PRO - 151 LEU 152 ARG 153 LEU 154 GLN 155 GLY - 156 GLY 157 PHE 158 THR 159 GLY 160 GLY - 161 ASN 162 VAL 163 ASP 164 VAL 165 ASP - 166 GLY 167 SER 168 VAL 169 SER 170 SER - 171 GLN 172 PHE 173 LEU 174 THR 175 ALA - 176 LEU 177 LEU 178 MET 179 THR 180 ALA - 181 PRO 182 LEU 183 ALA 184 PRO 185 GLU - 186 ASP 187 THR 188 VAL 189 ILE 190 ARG - 191 ILE 192 LYS 193 GLY 194 ASP 195 LEU - 196 VAL 197 SER 198 LYS 199 PRO 200 TYR - 201 ILE 202 ASP 203 ILE 204 THR 205 LEU - 206 ASN 207 LEU 208 MET 209 LYS 210 THR - 211 PHE 212 GLY 213 VAL 214 GLU 215 ILE - 216 GLU 217 ASN 218 GLN 219 HIS 220 TYR - 221 GLN 222 GLN 223 PHE 224 VAL 225 VAL - 226 LYS 227 GLY 228 GLY 229 GLN 230 SER - 231 TYR 232 GLN 233 SER 234 PRO 235 GLY - 236 THR 237 TYR 238 LEU 239 VAL 240 GLU - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1G6S "A Chain A, Structure Of Epsp Synthase LigandedWith Shikimate-3- Phosphate And Glyphosate" 56.21 427 100 100 1e-132 - PDB 1G6T "A Chain A, Structure Of Epsp Synthase LigandedWith Shikimate-3- Phosphate" 56.21 427 100 100 1e-132 - PDB 1Q36 "A Chain A, Epsp Synthase (Asp313ala) LigandedWith Tetrahedral Reaction Intermediate" 56.21 427 100 100 1e-132 - PDB 1EPS "5-Enol-Pyruvyl-3-Phosphate Synthase(E.C.2.5.1.9)" 56.21 427 100 100 1e-132 - PDB 1MI4 "A Chain A, Glyphosate Insensitive G96a MutantEpsp Synthase Liganded With Shikimate-3-Phosphate" 56.21 427 100 100 10e-132 - DBJ BAA35643.1 "3-phosphoshikimate1-carboxyvinyltransferase (EC 2.5.1.19). [Escherichiacoli K12]" 56.21 427 100 100 1e-132 - DBJ BAA35652.1 "3-phosphoshikimate1-carboxyvinyltransferase (EC 2.5.1.19). [Escherichiacoli K12]" 56.21 427 100 100 1e-132 - DBJ BAB34414.1 "5-enolpyruvylshikimate-3-phosphatesynthetase [Escherichia coli O157:H7]" 56.21 427 100 100 1e-132 - EMBL CAA25223.1 "unnamed protein product [Escherichia coli]" 56.21 427 100 100 1e-132 - GenBank AAC73994.1 "5-enolpyruvylshikimate-3-phosphatesynthetase; 3-enolpyruvylshikimate-5-phosphatesynthetase [Escherichia coli K12]" 56.21 427 100 100 1e-132 - GenBank AAG55393.1 "5-enolpyruvylshikimate-3-phosphatesynthetase [Escherichia coli O157:H7 EDL933]" 56.21 427 100 100 1e-132 - GenBank AAC72854.1 "3-enolpyruvylshikimate-5-phosphatesynthetase [Shigella sonnei]" 56.21 427 100 100 1e-132 - GenBank AAN42533.1 "5-enolpyruvylshikimate-3-phosphatesynthetase [Shigella flexneri 2a str. 301]" 56.21 427 99 100 10e-132 - GenBank AAP94212.1 "3-phosphoshikimate1-carboxyvinyltransferase [Escherichia coli]" 56.21 427 100 100 10e-132 - PIR E85616 "5-enolpyruvylshikimate-3-phosphatesynthetase [imported] - Escherichia coli (strainO157:H7, substrain EDL933)" 56.21 427 100 100 1e-132 - PIR G90752 "5-enolpyruvylshikimate-3-phosphatesynthetase [imported] - Escherichia coli (strainO157:H7, substrain RIMD 0509952)" 56.21 427 100 100 1e-132 - PIR XUECVS "3-phosphoshikimate 1-carboxyvinyltransferase(EC 2.5.1.19) - Escherichia coli (strain K-12)" 56.21 427 100 100 1e-132 - PRF 1006223A synthase,enolpyruvylshikimate 56.21 427 100 100 1e-132 - REF NP_286783.1 "5-enolpyruvylshikimate-3-phosphatesynthetase [Escherichia coli O157:H7 EDL933]" 56.21 427 100 100 1e-132 - REF NP_309018.1 "5-enolpyruvylshikimate-3-phosphatesynthetase [Escherichia coli O157:H7]" 56.21 427 100 100 1e-132 - REF NP_415428.1 "5-enolpyruvylshikimate-3-phosphatesynthetase; 3-enolpyruvylshikimate-5-phosphatesynthetase [Escherichia coli K12]" 56.21 427 100 100 1e-132 - REF NP_706826.1 "5-enolpyruvylshikimate-3-phosphatesynthetase [Shigella flexneri 2a str. 301]" 56.21 427 99 100 10e-132 - REF NP_836613.1 "5-enolpyruvylshikimate-3-phosphatesynthetase [Shigella flexneri 2a str. 2457T]" 56.21 427 99 100 10e-132 - SWISS-PROT P07638 "AROA_ECOLI 3-phosphoshikimate1-carboxyvinyltransferase(5-enolpyruvylshikimate-3-phosphate synthase) (EPSPsynthase) (EPSPS)" 56.21 427 100 100 1e-132 - SWISS-PROT Q9ZFF7 "AROA_SHISO 3-phosphoshikimate1-carboxyvinyltransferase(5-enolpyruvylshikimate-3-phosphate synthase) (EPSPsynthase) (EPSPS)" 56.21 427 100 100 1e-132 - SWISS-PROT O87006 "AROA_SHIDY 3-phosphoshikimate1-carboxyvinyltransferase(5-enolpyruvylshikimate-3-phosphate synthase) (EPSPsynthase) (EPSPS)" 56.21 427 99 99 10e-131 - SWISS-PROT Q8FJB6 "AROA_ECOL6 3-phosphoshikimate1-carboxyvinyltransferase(5-enolpyruvylshikimate-3-phosphate synthase) (EPSPsynthase) (EPSPS)" 56.21 427 99 99 10e-131 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - _Gene_mnemonic - - $Nterm_EPSPs "E. coli" 562 Eubacteria . Escherichia coli aroA - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $Nterm_EPSPs 'recombinant technology' . . . . . - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $Nterm_EPSPs 1.0 mM "[U-15N; U-13C; U-70% 2H]" - Tris 50 mM . - DTT 1 mM . - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_NMRPipe - _Saveframe_category software - - _Name NMRPipe - - loop_ - _Task - - "data processing" - - stop_ - -save_ - - -save_PIPP - _Saveframe_category software - - _Name PIPP - - loop_ - _Task - - "peak picking for assignments" - - stop_ - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model Inova - _Field_strength 500 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -15N-HSQC -HNCA -HN(CO)CA -HNCACB -HNCO, -HN(CA)CO -1H-15N NOESY-HSQC -; - _Details -; -Pulse sequences were used from Varian's Protein Pack software. -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_conditions_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH* 7.8 0.1 n/a - temperature 295 1 K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.0 . direct . . . 1.0 - DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 - DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shifts - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name "N-terminal domain EPSPs" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 MET HE H 2.09 0.05 . - 2 1 MET CE C 16.93 0.5 . - 3 3 SER HA H 4.08 0.05 . - 4 3 SER CA C 58.13 0.5 . - 5 3 SER CB C 63.91 0.5 . - 6 3 SER C C 175.12 0.5 . - 7 4 LEU H H 7.99 0.05 . - 8 4 LEU N N 129.92 0.5 . - 9 4 LEU CA C 57.82 0.5 . - 10 4 LEU HB2 H 1.65 0.05 . - 11 4 LEU HB3 H 1.65 0.05 . - 12 4 LEU CB C 42.49 0.5 . - 13 4 LEU HG H 1.64 0.05 . - 14 4 LEU CG C 27.11 0.5 . - 15 4 LEU HD1 H 0.91 0.05 . - 16 4 LEU HD2 H 0.91 0.05 . - 17 4 LEU CD1 C 24.01 0.5 . - 18 4 LEU CD2 C 24.01 0.5 . - 19 4 LEU C C 177.55 0.5 . - 20 5 THR H H 8.13 0.05 . - 21 5 THR N N 114.91 0.5 . - 22 5 THR HA H 4.27 0.05 . - 23 5 THR CA C 61.96 0.5 . - 24 5 THR HB H 4.17 0.05 . - 25 5 THR CB C 69.99 0.5 . - 26 5 THR HG2 H 1.17 0.05 . - 27 5 THR C C 176.03 0.5 . - 28 6 LEU N N 124.68 0.5 . - 29 6 LEU HA H 4.37 0.05 . - 30 6 LEU CA C 54.31 0.5 . - 31 6 LEU CB C 42.44 0.5 . - 32 6 LEU CG C 26.99 0.5 . - 33 6 LEU HD1 H 0.94 0.05 . - 34 6 LEU HD2 H 0.87 0.05 . - 35 6 LEU CD1 C 24.54 0.5 . - 36 6 LEU CD2 C 24.60 0.5 . - 37 6 LEU C C 178.89 0.5 . - 38 7 GLN H H 7.96 0.05 . - 39 7 GLN N N 119.20 0.5 . - 40 7 GLN HA H 4.61 0.05 . - 41 7 GLN CA C 53.63 0.5 . - 42 7 GLN HB2 H 1.92 0.05 . - 43 7 GLN HB3 H 2.08 0.05 . - 44 7 GLN CB C 28.94 0.5 . - 45 7 GLN HG2 H 2.42 0.05 . - 46 7 GLN HG3 H 2.42 0.05 . - 47 7 GLN CG C 33.50 0.5 . - 48 7 GLN C C 174.35 0.5 . - 49 8 PRO HA H 4.42 0.05 . - 50 8 PRO CA C 63.02 0.5 . - 51 8 PRO HB2 H 1.93 0.05 . - 52 8 PRO HB3 H 2.27 0.05 . - 53 8 PRO CB C 32.07 0.5 . - 54 8 PRO HG2 H 2.01 0.05 . - 55 8 PRO HG3 H 2.01 0.05 . - 56 8 PRO CG C 27.29 0.5 . - 57 8 PRO HD3 H 3.65 0.05 . - 58 8 PRO HD2 H 3.75 0.05 . - 59 8 PRO CD C 49.76 0.5 . - 60 8 PRO C C 176.81 0.5 . - 61 9 ILE H H 8.21 0.05 . - 62 9 ILE N N 121.02 0.5 . - 63 9 ILE HA H 4.12 0.05 . - 64 9 ILE HB H 1.83 0.05 . - 65 9 ILE CB C 39.03 0.5 . - 66 9 ILE HG12 H 1.19 0.05 . - 67 9 ILE HG13 H 1.19 0.05 . - 68 9 ILE HG2 H 0.91 0.05 . - 69 9 ILE CG1 C 27.31 0.5 . - 70 9 ILE CG2 C 17.35 0.5 . - 71 9 ILE HD1 H 0.87 0.05 . - 72 9 ILE CD1 C 13.04 0.5 . - 73 9 ILE C C 175.86 0.5 . - 74 10 ALA H H 8.35 0.05 . - 75 10 ALA N N 128.07 0.5 . - 76 10 ALA HA H 4.34 0.05 . - 77 10 ALA CA C 52.61 0.5 . - 78 10 ALA HB H 1.36 0.05 . - 79 10 ALA CB C 19.19 0.5 . - 80 10 ALA C C 177.19 0.5 . - 81 11 ARG H H 8.33 0.05 . - 82 11 ARG N N 120.97 0.5 . - 83 11 ARG HA H 4.36 0.05 . - 84 11 ARG CA C 55.99 0.5 . - 85 11 ARG HB2 H 1.77 0.05 . - 86 11 ARG HB3 H 1.84 0.05 . - 87 11 ARG CB C 31.15 0.5 . - 88 11 ARG HG2 H 1.61 0.05 . - 89 11 ARG HG3 H 1.61 0.05 . - 90 11 ARG CG C 27.23 0.5 . - 91 11 ARG HD2 H 3.19 0.05 . - 92 11 ARG HD3 H 3.19 0.05 . - 93 11 ARG CD C 43.53 0.5 . - 94 11 ARG C C 176.47 0.5 . - 95 12 VAL H H 8.31 0.05 . - 96 12 VAL N N 121.32 0.5 . - 97 12 VAL HA H 4.15 0.05 . - 98 12 VAL CA C 62.01 0.5 . - 99 12 VAL HB H 2.08 0.05 . - 100 12 VAL HG1 H 0.93 0.05 . - 101 12 VAL HG2 H 0.91 0.05 . - 102 12 VAL CG1 C 21.04 0.5 . - 103 12 VAL CG2 C 20.27 0.5 . - 104 12 VAL C C 175.79 0.5 . - 105 13 ASP H H 8.42 0.05 . - 106 13 ASP N N 123.63 0.5 . - 107 13 ASP HA H 4.64 0.05 . - 108 13 ASP CA C 54.29 0.5 . - 109 13 ASP CB C 41.25 0.5 . - 110 14 GLY H H 8.38 0.05 . - 111 14 GLY N N 109.38 0.5 . - 112 14 GLY CA C 45.57 0.5 . - 113 14 GLY C C 174.21 0.5 . - 114 15 THR H H 8.17 0.05 . - 115 15 THR N N 123.97 0.5 . - 116 15 THR HA H 4.33 0.05 . - 117 15 THR CA C 62.22 0.5 . - 118 15 THR HB H 4.23 0.05 . - 119 15 THR CB C 70.34 0.5 . - 120 15 THR HG2 H 1.18 0.05 . - 121 15 THR CG2 C 21.67 0.5 . - 122 15 THR C C 174.80 0.5 . - 123 16 ILE H H 8.04 0.05 . - 124 16 ILE N N 121.91 0.5 . - 125 16 ILE HA H 4.12 0.05 . - 126 16 ILE HB H 1.83 0.05 . - 127 16 ILE CB C 39.06 0.5 . - 128 16 ILE HG12 H 1.19 0.05 . - 129 16 ILE HG13 H 1.19 0.05 . - 130 16 ILE HG2 H 0.91 0.05 . - 131 16 ILE CG1 C 27.31 0.5 . - 132 16 ILE CG2 C 17.35 0.5 . - 133 16 ILE HD1 H 0.87 0.05 . - 134 16 ILE CD1 C 13.04 0.5 . - 135 16 ILE C C 175.97 0.5 . - 136 17 ASN H H 8.35 0.05 . - 137 17 ASN HA H 4.73 0.05 . - 138 17 ASN CA C 53.03 0.5 . - 139 17 ASN HB2 H 2.67 0.05 . - 140 17 ASN HB3 H 2.79 0.05 . - 141 17 ASN CB C 39.55 0.5 . - 142 17 ASN C C 174.30 0.5 . - 143 18 LEU H H 8.18 0.05 . - 144 18 LEU N N 123.70 0.5 . - 145 18 LEU HA H 4.36 0.05 . - 146 18 LEU CA C 52.14 0.5 . - 147 18 LEU HB2 H 1.63 0.05 . - 148 18 LEU HB3 H 1.63 0.05 . - 149 18 LEU CB C 41.05 0.5 . - 150 18 LEU CG C 27.02 0.5 . - 151 18 LEU HD1 H 0.93 0.05 . - 152 18 LEU HD2 H 0.87 0.05 . - 153 18 LEU CD1 C 24.47 0.5 . - 154 18 LEU CD2 C 24.60 0.5 . - 155 18 LEU C C 176.90 0.5 . - 156 19 PRO HB2 H 2.19 0.05 . - 157 19 PRO HB3 H 2.19 0.05 . - 158 19 PRO CB C 31.67 0.5 . - 159 19 PRO CD C 49.93 0.5 . - 160 19 PRO C C 176.61 0.5 . - 161 20 GLY H H 8.14 0.05 . - 162 20 GLY N N 109.48 0.5 . - 163 20 GLY HA2 H 3.98 0.05 . - 164 20 GLY C C 172.13 0.5 . - 165 22 LYS H H 8.29 0.05 . - 166 22 LYS N N 122.30 0.5 . - 167 22 LYS CA C 58.07 0.5 . - 168 22 LYS CG C 23.39 0.5 . - 169 22 LYS C C 174.80 0.5 . - 170 24 VAL H H 7.72 0.05 . - 171 24 VAL N N 121.39 0.5 . - 172 24 VAL HA H 4.39 0.05 . - 173 24 VAL CA C 62.14 0.5 . - 174 24 VAL HB H 2.11 0.05 . - 175 24 VAL CB C 32.55 0.5 . - 176 24 VAL HG1 H 0.36 0.05 . - 177 24 VAL HG2 H 0.36 0.05 . - 178 24 VAL CG1 C 20.39 0.5 . - 179 24 VAL CG2 C 21.12 0.5 . - 180 24 VAL C C 174.80 0.5 . - 181 27 ARG H H 7.68 0.05 . - 182 27 ARG N N 118.87 0.5 . - 183 27 ARG HA H 4.18 0.05 . - 184 27 ARG CA C 59.83 0.5 . - 185 27 ARG HB2 H 1.95 0.05 . - 186 27 ARG HB3 H 1.95 0.05 . - 187 27 ARG CB C 30.32 0.5 . - 188 27 ARG HG2 H 1.83 0.05 . - 189 27 ARG HG3 H 1.83 0.05 . - 190 27 ARG CG C 28.50 0.5 . - 191 27 ARG HD2 H 3.06 0.05 . - 192 27 ARG HD3 H 3.06 0.05 . - 193 27 ARG CD C 43.42 0.5 . - 194 27 ARG C C 176.53 0.5 . - 195 28 ALA H H 8.47 0.05 . - 196 28 ALA N N 119.94 0.5 . - 197 28 ALA HA H 3.48 0.05 . - 198 28 ALA CA C 55.33 0.5 . - 199 28 ALA HB H 1.25 0.05 . - 200 28 ALA CB C 18.00 0.5 . - 201 28 ALA C C 178.39 0.5 . - 202 29 LEU H H 7.99 0.05 . - 203 29 LEU N N 116.73 0.5 . - 204 29 LEU HA H 3.68 0.05 . - 205 29 LEU CA C 58.06 0.5 . - 206 29 LEU HB2 H 0.97 0.05 . - 207 29 LEU HB3 H 1.95 0.05 . - 208 29 LEU CB C 42.90 0.5 . - 209 29 LEU HG H 1.61 0.05 . - 210 29 LEU CG C 30.10 0.5 . - 211 29 LEU HD1 H 0.63 0.05 . - 212 29 LEU HD2 H 0.69 0.05 . - 213 29 LEU CD1 C 26.76 0.5 . - 214 29 LEU CD2 C 25.00 0.5 . - 215 29 LEU C C 177.59 0.5 . - 216 30 LEU H H 7.27 0.05 . - 217 30 LEU N N 116.95 0.5 . - 218 30 LEU CA C 57.64 0.5 . - 219 30 LEU HB2 H 1.91 0.05 . - 220 30 LEU HB3 H 1.91 0.05 . - 221 30 LEU HG H 1.21 0.05 . - 222 30 LEU CG C 28.96 0.5 . - 223 30 LEU HD1 H 0.62 0.05 . - 224 30 LEU HD2 H 0.63 0.05 . - 225 30 LEU CD1 C 26.87 0.5 . - 226 30 LEU CD2 C 22.42 0.5 . - 227 30 LEU C C 177.80 0.5 . - 228 31 LEU H H 7.71 0.05 . - 229 31 LEU N N 116.27 0.5 . - 230 31 LEU HA H 3.13 0.05 . - 231 31 LEU CA C 58.11 0.5 . - 232 31 LEU HB2 H 0.33 0.05 . - 233 31 LEU HB3 H 0.33 0.05 . - 234 31 LEU CB C 38.70 0.5 . - 235 31 LEU HG H 0.67 0.05 . - 236 31 LEU CG C 28.06 0.5 . - 237 31 LEU HD1 H 0.08 0.05 . - 238 31 LEU HD2 H 0.08 0.05 . - 239 31 LEU CD1 C 21.45 0.5 . - 240 31 LEU CD2 C 25.94 0.5 . - 241 32 ALA H H 7.93 0.05 . - 242 32 ALA N N 117.60 0.5 . - 243 32 ALA HA H 3.89 0.05 . - 244 32 ALA CA C 54.72 0.5 . - 245 32 ALA HB H 1.46 0.05 . - 246 32 ALA CB C 18.27 0.5 . - 247 32 ALA C C 179.45 0.5 . - 248 33 ALA H H 8.02 0.05 . - 249 33 ALA N N 118.89 0.5 . - 250 33 ALA HA H 4.39 0.05 . - 251 33 ALA HB H 1.57 0.05 . - 252 33 ALA CB C 19.45 0.5 . - 253 33 ALA C C 178.44 0.5 . - 254 34 LEU H H 7.76 0.05 . - 255 34 LEU N N 116.30 0.5 . - 256 34 LEU HA H 4.25 0.05 . - 257 34 LEU CA C 56.09 0.5 . - 258 34 LEU HB2 H 1.77 0.05 . - 259 34 LEU HB3 H 1.77 0.05 . - 260 34 LEU CB C 43.73 0.5 . - 261 34 LEU HG H 1.22 0.05 . - 262 34 LEU CG C 26.44 0.5 . - 263 34 LEU HD1 H 0.73 0.05 . - 264 34 LEU HD2 H 0.65 0.05 . - 265 34 LEU CD1 C 22.89 0.5 . - 266 34 LEU CD2 C 25.17 0.5 . - 267 34 LEU C C 178.30 0.5 . - 268 35 ALA N N 120.41 0.5 . - 269 35 ALA HA H 4.26 0.05 . - 270 35 ALA CA C 52.36 0.5 . - 271 35 ALA HB H 1.46 0.05 . - 272 35 ALA CB C 19.54 0.5 . - 273 35 ALA C C 177.52 0.5 . - 274 36 HIS H H 7.96 0.05 . - 275 36 HIS N N 116.03 0.5 . - 276 36 HIS HA H 4.35 0.05 . - 277 36 HIS CA C 57.59 0.5 . - 278 36 HIS HB2 H 3.02 0.05 . - 279 36 HIS HB3 H 3.09 0.05 . - 280 36 HIS CB C 32.22 0.5 . - 281 36 HIS C C 176.40 0.5 . - 282 37 GLY N N 111.67 0.5 . - 283 37 GLY HA2 H 4.59 0.05 . - 284 37 GLY HA3 H 3.80 0.05 . - 285 37 GLY CA C 43.71 0.5 . - 286 37 GLY C C 173.47 0.5 . - 287 38 LYS H H 8.59 0.05 . - 288 38 LYS N N 122.52 0.5 . - 289 38 LYS HA H 5.41 0.05 . - 290 38 LYS HB2 H 1.73 0.05 . - 291 38 LYS HB3 H 1.75 0.05 . - 292 38 LYS CB C 33.76 0.5 . - 293 38 LYS HG2 H 1.39 0.05 . - 294 38 LYS HG3 H 1.61 0.05 . - 295 38 LYS CG C 24.90 0.5 . - 296 38 LYS HD2 H 1.64 0.05 . - 297 38 LYS HD3 H 1.64 0.05 . - 298 38 LYS CD C 29.54 0.5 . - 299 38 LYS HE2 H 2.83 0.05 . - 300 38 LYS HE3 H 2.83 0.05 . - 301 38 LYS C C 176.80 0.5 . - 302 39 THR H H 9.07 0.05 . - 303 39 THR N N 124.74 0.5 . - 304 39 THR HA H 4.82 0.05 . - 305 39 THR CB C 70.51 0.5 . - 306 39 THR HG2 H 1.08 0.05 . - 307 39 THR CG2 C 22.21 0.5 . - 308 39 THR C C 173.04 0.5 . - 309 40 VAL H H 8.56 0.05 . - 310 40 VAL N N 126.83 0.5 . - 311 40 VAL HA H 4.66 0.05 . - 312 40 VAL CA C 61.91 0.5 . - 313 40 VAL HB H 2.12 0.05 . - 314 40 VAL CB C 36.84 0.5 . - 315 40 VAL HG1 H 0.75 0.05 . - 316 40 VAL HG2 H 0.87 0.05 . - 317 40 VAL CG1 C 20.92 0.5 . - 318 40 VAL CG2 C 20.92 0.5 . - 319 40 VAL C C 174.72 0.5 . - 320 41 LEU H H 9.34 0.05 . - 321 41 LEU N N 128.62 0.5 . - 322 41 LEU HA H 5.59 0.05 . - 323 41 LEU CA C 53.87 0.5 . - 324 41 LEU HB2 H 1.42 0.05 . - 325 41 LEU HB3 H 1.83 0.05 . - 326 41 LEU CB C 43.59 0.5 . - 327 41 LEU CG C 28.71 0.5 . - 328 41 LEU HD1 H 0.86 0.05 . - 329 41 LEU HD2 H 0.86 0.05 . - 330 41 LEU CD1 C 27.01 0.5 . - 331 41 LEU CD2 C 26.84 0.5 . - 332 41 LEU C C 176.06 0.5 . - 333 42 THR H H 8.58 0.05 . - 334 42 THR N N 112.38 0.5 . - 335 42 THR CA C 59.80 0.5 . - 336 42 THR HB H 4.18 0.05 . - 337 42 THR CB C 70.80 0.5 . - 338 42 THR HG2 H 1.03 0.05 . - 339 42 THR CG2 C 22.26 0.5 . - 340 42 THR C C 173.25 0.5 . - 341 43 ASN N N 117.87 0.5 . - 342 43 ASN HA H 4.17 0.05 . - 343 43 ASN CB C 38.52 0.5 . - 344 43 ASN C C 174.41 0.5 . - 345 44 LEU H H 8.82 0.05 . - 346 44 LEU N N 118.33 0.5 . - 347 44 LEU HA H 3.81 0.05 . - 348 44 LEU CA C 55.27 0.5 . - 349 44 LEU HB2 H 1.19 0.05 . - 350 44 LEU HB3 H 1.46 0.05 . - 351 44 LEU CB C 43.43 0.5 . - 352 44 LEU CG C 26.26 0.5 . - 353 44 LEU HD1 H 0.77 0.05 . - 354 44 LEU HD2 H 0.77 0.05 . - 355 44 LEU CD1 C 25.45 0.5 . - 356 44 LEU CD2 C 25.45 0.5 . - 357 44 LEU C C 176.82 0.5 . - 358 45 LEU H H 7.28 0.05 . - 359 45 LEU N N 122.85 0.5 . - 360 45 LEU HA H 4.16 0.05 . - 361 45 LEU CA C 54.62 0.5 . - 362 45 LEU HB2 H 1.57 0.05 . - 363 45 LEU HB3 H 1.57 0.05 . - 364 45 LEU CB C 43.27 0.5 . - 365 45 LEU HG H 1.46 0.05 . - 366 45 LEU HD1 H 1.21 0.05 . - 367 45 LEU HD2 H 0.92 0.05 . - 368 45 LEU CD1 C 23.84 0.5 . - 369 45 LEU CD2 C 23.84 0.5 . - 370 45 LEU C C 176.22 0.5 . - 371 46 ASP H H 8.29 0.05 . - 372 46 ASP N N 123.08 0.5 . - 373 46 ASP HA H 4.84 0.05 . - 374 46 ASP CA C 53.35 0.5 . - 375 46 ASP HB2 H 2.42 0.05 . - 376 46 ASP HB3 H 2.69 0.05 . - 377 46 ASP C C 175.21 0.5 . - 378 47 SER H H 7.21 0.05 . - 379 47 SER N N 116.43 0.5 . - 380 47 SER HA H 4.42 0.05 . - 381 47 SER CA C 55.36 0.5 . - 382 47 SER HB2 H 3.84 0.05 . - 383 47 SER HB3 H 3.84 0.05 . - 384 47 SER CB C 63.93 0.5 . - 385 47 SER C C 175.86 0.5 . - 386 48 ASP H H 8.39 0.05 . - 387 48 ASP N N 124.37 0.5 . - 388 48 ASP HA H 4.87 0.05 . - 389 48 ASP CA C 54.24 0.5 . - 390 48 ASP HB2 H 2.59 0.05 . - 391 48 ASP HB3 H 2.59 0.05 . - 392 48 ASP CB C 41.21 0.5 . - 393 48 ASP C C 176.43 0.5 . - 394 49 ASP H H 8.13 0.05 . - 395 49 ASP N N 119.74 0.5 . - 396 49 ASP HA H 4.35 0.05 . - 397 49 ASP CA C 57.46 0.5 . - 398 49 ASP HB2 H 2.37 0.05 . - 399 49 ASP HB3 H 2.37 0.05 . - 400 49 ASP CB C 40.10 0.5 . - 401 49 ASP C C 178.50 0.5 . - 402 50 VAL H H 7.27 0.05 . - 403 50 VAL N N 122.04 0.5 . - 404 50 VAL HA H 4.37 0.05 . - 405 50 VAL HB H 2.21 0.05 . - 406 50 VAL CB C 32.90 0.5 . - 407 50 VAL HG1 H 0.97 0.05 . - 408 50 VAL HG2 H 0.97 0.05 . - 409 50 VAL CG1 C 22.49 0.5 . - 410 50 VAL CG2 C 21.00 0.5 . - 411 50 VAL C C 178.24 0.5 . - 412 51 ARG H H 8.18 0.05 . - 413 51 ARG N N 120.19 0.5 . - 414 51 ARG HA H 3.81 0.05 . - 415 51 ARG CA C 60.55 0.5 . - 416 51 ARG HB2 H 1.82 0.05 . - 417 51 ARG HB3 H 1.82 0.05 . - 418 51 ARG CB C 29.79 0.5 . - 419 51 ARG HG2 H 1.47 0.05 . - 420 51 ARG HG3 H 1.47 0.05 . - 421 51 ARG CG C 28.30 0.5 . - 422 51 ARG HD2 H 3.14 0.05 . - 423 51 ARG HD3 H 3.14 0.05 . - 424 51 ARG CD C 43.61 0.5 . - 425 51 ARG C C 179.76 0.5 . - 426 52 HIS H H 8.05 0.05 . - 427 52 HIS N N 115.79 0.5 . - 428 52 HIS HA H 4.45 0.05 . - 429 52 HIS CA C 59.42 0.5 . - 430 52 HIS HB2 H 3.03 0.05 . - 431 52 HIS HB3 H 3.03 0.05 . - 432 52 HIS CB C 31.89 0.5 . - 433 52 HIS C C 178.63 0.5 . - 434 54 LEU H H 8.76 0.05 . - 435 54 LEU N N 119.74 0.5 . - 436 54 LEU HA H 3.71 0.05 . - 437 54 LEU CA C 58.43 0.5 . - 438 54 LEU HB2 H 1.49 0.05 . - 439 54 LEU HB3 H 1.84 0.05 . - 440 54 LEU HG H 1.57 0.05 . - 441 54 LEU CG C 27.16 0.5 . - 442 54 LEU HD1 H 0.72 0.05 . - 443 54 LEU HD2 H 0.71 0.05 . - 444 54 LEU CD1 C 25.52 0.5 . - 445 54 LEU CD2 C 22.49 0.5 . - 446 54 LEU C C 180.17 0.5 . - 447 55 ASN H H 8.37 0.05 . - 448 55 ASN N N 118.82 0.5 . - 449 55 ASN HA H 4.56 0.05 . - 450 55 ASN CA C 55.94 0.5 . - 451 55 ASN HB2 H 2.96 0.05 . - 452 55 ASN HB3 H 3.12 0.05 . - 453 55 ASN CB C 37.76 0.5 . - 454 55 ASN C C 178.56 0.5 . - 455 56 ALA H H 8.12 0.05 . - 456 56 ALA N N 125.25 0.5 . - 457 56 ALA HA H 4.16 0.05 . - 458 56 ALA CA C 55.27 0.5 . - 459 56 ALA HB H 1.48 0.05 . - 460 56 ALA CB C 18.15 0.5 . - 461 56 ALA C C 178.81 0.5 . - 462 57 LEU H H 8.46 0.05 . - 463 57 LEU N N 116.55 0.5 . - 464 57 LEU HA H 3.94 0.05 . - 465 57 LEU CA C 58.55 0.5 . - 466 57 LEU HB2 H 1.25 0.05 . - 467 57 LEU HB3 H 2.17 0.05 . - 468 57 LEU CB C 40.03 0.5 . - 469 57 LEU HG H 1.99 0.05 . - 470 57 LEU CG C 26.32 0.5 . - 471 57 LEU HD1 H 0.82 0.05 . - 472 57 LEU HD2 H 0.82 0.05 . - 473 57 LEU CD1 C 21.77 0.5 . - 474 57 LEU CD2 C 26.73 0.5 . - 475 57 LEU C C 179.56 0.5 . - 476 58 THR H H 8.52 0.05 . - 477 58 THR HA H 4.21 0.05 . - 478 58 THR CA C 67.04 0.5 . - 479 58 THR HB H 4.42 0.05 . - 480 58 THR CB C 69.45 0.5 . - 481 58 THR CG2 C 21.95 0.5 . - 482 58 THR C C 178.35 0.5 . - 483 59 ALA H H 7.86 0.05 . - 484 59 ALA N N 125.95 0.5 . - 485 59 ALA HA H 4.16 0.05 . - 486 59 ALA CA C 54.97 0.5 . - 487 59 ALA CB C 18.35 0.5 . - 488 59 ALA C C 178.70 0.5 . - 489 60 LEU H H 7.79 0.05 . - 490 60 LEU HA H 4.18 0.05 . - 491 60 LEU CA C 54.53 0.5 . - 492 60 LEU HB2 H 1.76 0.05 . - 493 60 LEU HB3 H 1.76 0.05 . - 494 60 LEU CB C 41.84 0.5 . - 495 60 LEU HG H 1.68 0.05 . - 496 60 LEU CG C 26.32 0.5 . - 497 60 LEU HD1 H 0.72 0.05 . - 498 60 LEU HD2 H 0.65 0.05 . - 499 60 LEU CD1 C 26.45 0.5 . - 500 60 LEU CD2 C 26.45 0.5 . - 501 60 LEU C C 175.45 0.5 . - 502 61 GLY H H 7.84 0.05 . - 503 61 GLY N N 106.10 0.5 . - 504 61 GLY HA2 H 3.82 0.05 . - 505 61 GLY HA3 H 0.17 0.05 . - 506 61 GLY CA C 46.37 0.5 . - 507 61 GLY C C 172.53 0.5 . - 508 62 VAL H H 8.21 0.05 . - 509 62 VAL N N 122.88 0.5 . - 510 62 VAL HA H 4.21 0.05 . - 511 62 VAL CA C 62.04 0.5 . - 512 62 VAL HB H 2.01 0.05 . - 513 62 VAL HG1 H 1.04 0.05 . - 514 62 VAL HG2 H 0.96 0.05 . - 515 62 VAL CG1 C 21.04 0.5 . - 516 62 VAL CG2 C 22.50 0.5 . - 517 62 VAL C C 175.50 0.5 . - 518 63 SER H H 9.33 0.05 . - 519 63 SER N N 124.67 0.5 . - 520 63 SER HA H 4.37 0.05 . - 521 63 SER CA C 58.44 0.5 . - 522 63 SER HB2 H 3.84 0.05 . - 523 63 SER HB3 H 3.84 0.05 . - 524 63 SER CB C 63.85 0.5 . - 525 63 SER C C 172.42 0.5 . - 526 64 TYR H H 7.44 0.05 . - 527 64 TYR CA C 56.22 0.5 . - 528 64 TYR HB2 H 2.82 0.05 . - 529 64 TYR HB3 H 2.82 0.05 . - 530 64 TYR CB C 41.93 0.5 . - 531 64 TYR C C 174.32 0.5 . - 532 65 THR H H 8.89 0.05 . - 533 65 THR N N 113.88 0.5 . - 534 65 THR HA H 4.56 0.05 . - 535 65 THR CA C 61.06 0.5 . - 536 65 THR HB H 4.05 0.05 . - 537 65 THR CB C 71.96 0.5 . - 538 65 THR HG2 H 1.19 0.05 . - 539 65 THR C C 173.34 0.5 . - 540 66 LEU H H 9.17 0.05 . - 541 66 LEU N N 129.25 0.5 . - 542 66 LEU HA H 5.33 0.05 . - 543 66 LEU CA C 53.61 0.5 . - 544 66 LEU HB2 H 1.58 0.05 . - 545 66 LEU HB3 H 1.92 0.05 . - 546 66 LEU CB C 46.66 0.5 . - 547 66 LEU HG H 1.59 0.05 . - 548 66 LEU CG C 27.12 0.5 . - 549 66 LEU HD1 H 0.89 0.05 . - 550 66 LEU HD2 H 0.93 0.05 . - 551 66 LEU CD1 C 25.17 0.5 . - 552 66 LEU CD2 C 24.62 0.5 . - 553 66 LEU C C 176.71 0.5 . - 554 67 SER H H 8.76 0.05 . - 555 67 SER N N 118.79 0.5 . - 556 67 SER HA H 4.38 0.05 . - 557 67 SER CA C 57.97 0.5 . - 558 67 SER HB2 H 3.88 0.05 . - 559 67 SER HB3 H 3.88 0.05 . - 560 67 SER CB C 64.31 0.5 . - 561 67 SER C C 177.33 0.5 . - 562 68 ALA H H 8.33 0.05 . - 563 68 ALA N N 120.98 0.5 . - 564 68 ALA HA H 4.51 0.05 . - 565 68 ALA CA C 53.33 0.5 . - 566 68 ALA HB H 1.27 0.05 . - 567 68 ALA CB C 19.01 0.5 . - 568 69 ASP N N 123.57 0.5 . - 569 69 ASP HA H 4.47 0.05 . - 570 69 ASP HB2 H 2.65 0.05 . - 571 69 ASP HB3 H 3.07 0.05 . - 572 69 ASP CB C 40.17 0.5 . - 573 69 ASP C C 175.45 0.5 . - 574 70 ARG H H 7.94 0.05 . - 575 70 ARG N N 111.88 0.5 . - 576 70 ARG HA H 3.52 0.05 . - 577 70 ARG CA C 58.34 0.5 . - 578 70 ARG HB2 H 1.69 0.05 . - 579 70 ARG HB3 H 1.71 0.05 . - 580 70 ARG CG C 28.87 0.5 . - 581 70 ARG HD2 H 3.12 0.05 . - 582 70 ARG HD3 H 3.12 0.05 . - 583 70 ARG CD C 43.45 0.5 . - 584 70 ARG C C 174.24 0.5 . - 585 71 THR H H 7.87 0.05 . - 586 71 THR N N 105.48 0.5 . - 587 71 THR HA H 4.66 0.05 . - 588 71 THR CA C 62.07 0.5 . - 589 71 THR HB H 4.29 0.05 . - 590 71 THR HG2 H 1.13 0.05 . - 591 71 THR CG2 C 21.42 0.5 . - 592 71 THR C C 173.82 0.5 . - 593 72 ARG N N 121.73 0.5 . - 594 72 ARG HA H 5.53 0.05 . - 595 72 ARG CA C 53.76 0.5 . - 596 72 ARG HB2 H 1.67 0.05 . - 597 72 ARG HB3 H 1.67 0.05 . - 598 72 ARG CB C 33.25 0.5 . - 599 72 ARG HG2 H 1.37 0.05 . - 600 72 ARG HG3 H 1.54 0.05 . - 601 72 ARG CG C 28.17 0.5 . - 602 72 ARG HD2 H 3.09 0.05 . - 603 72 ARG HD3 H 3.09 0.05 . - 604 72 ARG CD C 43.73 0.5 . - 605 72 ARG C C 174.95 0.5 . - 606 73 CYS H H 9.22 0.05 . - 607 73 CYS N N 126.35 0.5 . - 608 73 CYS HA H 5.33 0.05 . - 609 73 CYS CA C 56.79 0.5 . - 610 73 CYS HB2 H 2.48 0.05 . - 611 73 CYS HB3 H 2.53 0.05 . - 612 73 CYS CB C 31.63 0.5 . - 613 73 CYS C C 172.53 0.5 . - 614 74 GLU N N 129.70 0.5 . - 615 74 GLU HA H 5.34 0.05 . - 616 74 GLU HB2 H 1.96 0.05 . - 617 74 GLU HB3 H 1.96 0.05 . - 618 74 GLU CB C 30.91 0.5 . - 619 74 GLU HG2 H 1.96 0.05 . - 620 74 GLU HG3 H 2.13 0.05 . - 621 74 GLU CG C 36.84 0.5 . - 622 74 GLU C C 175.25 0.5 . - 623 75 ILE H H 9.39 0.05 . - 624 75 ILE N N 128.22 0.5 . - 625 75 ILE CA C 60.20 0.5 . - 626 75 ILE HB H 1.66 0.05 . - 627 75 ILE CB C 41.80 0.5 . - 628 75 ILE HG12 H 0.93 0.05 . - 629 75 ILE HG13 H 0.93 0.05 . - 630 75 ILE HG2 H 0.73 0.05 . - 631 75 ILE CG1 C 29.31 0.5 . - 632 75 ILE CG2 C 16.86 0.5 . - 633 75 ILE HD1 H 0.72 0.05 . - 634 75 ILE CD1 C 14.93 0.5 . - 635 75 ILE C C 173.86 0.5 . - 636 76 ILE H H 8.28 0.05 . - 637 76 ILE N N 127.10 0.5 . - 638 76 ILE HA H 4.03 0.05 . - 639 76 ILE CA C 60.64 0.5 . - 640 76 ILE HB H 2.07 0.05 . - 641 76 ILE CB C 36.16 0.5 . - 642 76 ILE HG12 H 1.16 0.05 . - 643 76 ILE HG13 H 1.16 0.05 . - 644 76 ILE HG2 H 0.95 0.05 . - 645 76 ILE CG1 C 27.49 0.5 . - 646 76 ILE CG2 C 17.32 0.5 . - 647 76 ILE HD1 H 0.82 0.05 . - 648 76 ILE CD1 C 11.94 0.5 . - 649 76 ILE C C 175.10 0.5 . - 650 77 GLY H H 8.12 0.05 . - 651 77 GLY N N 115.28 0.5 . - 652 77 GLY HA2 H 4.51 0.05 . - 653 77 GLY HA3 H 0.12 0.05 . - 654 77 GLY CA C 46.97 0.5 . - 655 77 GLY C C 176.19 0.5 . - 656 78 ASN H H 9.53 0.05 . - 657 78 ASN N N 120.91 0.5 . - 658 78 ASN HA H 4.47 0.05 . - 659 78 ASN CA C 54.65 0.5 . - 660 78 ASN HB2 H 2.63 0.05 . - 661 78 ASN HB3 H 2.96 0.05 . - 662 78 ASN CB C 41.50 0.5 . - 663 78 ASN C C 176.29 0.5 . - 664 79 GLY H H 7.83 0.05 . - 665 79 GLY N N 106.75 0.5 . - 666 79 GLY HA2 H 3.28 0.05 . - 667 79 GLY HA3 H 0.39 0.05 . - 668 79 GLY CA C 45.44 0.5 . - 669 79 GLY C C 173.57 0.5 . - 670 80 GLY N N 107.39 0.5 . - 671 80 GLY HA2 H 4.57 0.05 . - 672 80 GLY HA3 H 0.84 0.05 . - 673 80 GLY CA C 44.11 0.5 . - 674 80 GLY C C 170.29 0.5 . - 675 81 PRO HA H 4.43 0.05 . - 676 81 PRO CA C 63.21 0.5 . - 677 81 PRO HB2 H 2.26 0.05 . - 678 81 PRO HB3 H 2.26 0.05 . - 679 81 PRO CB C 31.86 0.5 . - 680 81 PRO HG2 H 2.01 0.05 . - 681 81 PRO HG3 H 2.01 0.05 . - 682 81 PRO CG C 27.39 0.5 . - 683 81 PRO HD2 H 3.66 0.05 . - 684 81 PRO HD3 H 3.77 0.05 . - 685 82 LEU N N 122.17 0.5 . - 686 82 LEU HA H 4.26 0.05 . - 687 82 LEU CA C 54.86 0.5 . - 688 82 LEU HB2 H 1.61 0.05 . - 689 82 LEU HB3 H 1.61 0.05 . - 690 82 LEU CB C 41.29 0.5 . - 691 82 LEU HG H 1.43 0.05 . - 692 82 LEU CG C 25.05 0.5 . - 693 82 LEU HD1 H 0.65 0.05 . - 694 82 LEU HD2 H 0.72 0.05 . - 695 82 LEU CD1 C 25.35 0.5 . - 696 82 LEU CD2 C 22.40 0.5 . - 697 82 LEU C C 176.93 0.5 . - 698 83 HIS H H 9.14 0.05 . - 699 83 HIS N N 122.21 0.5 . - 700 83 HIS HA H 5.15 0.05 . - 701 83 HIS CA C 55.53 0.5 . - 702 83 HIS HB2 H 3.02 0.05 . - 703 83 HIS HB3 H 3.11 0.05 . - 704 83 HIS CB C 32.60 0.5 . - 705 83 HIS C C 172.83 0.5 . - 706 84 ALA H H 8.04 0.05 . - 707 84 ALA N N 125.93 0.5 . - 708 84 ALA HA H 4.52 0.05 . - 709 84 ALA CA C 50.56 0.5 . - 710 84 ALA HB H 1.27 0.05 . - 711 84 ALA CB C 21.76 0.5 . - 712 84 ALA C C 176.17 0.5 . - 713 85 GLU H H 8.59 0.05 . - 714 85 GLU N N 122.27 0.5 . - 715 85 GLU HA H 4.26 0.05 . - 716 85 GLU HB2 H 2.28 0.05 . - 717 85 GLU HB3 H 2.28 0.05 . - 718 85 GLU CB C 29.87 0.5 . - 719 85 GLU HG2 H 2.28 0.05 . - 720 85 GLU HG3 H 2.47 0.05 . - 721 85 GLU CG C 36.24 0.5 . - 722 85 GLU C C 176.40 0.5 . - 723 86 GLY H H 8.14 0.05 . - 724 86 GLY N N 110.74 0.5 . - 725 86 GLY CA C 44.25 0.5 . - 726 86 GLY C C 172.55 0.5 . - 727 87 ALA H H 8.16 0.05 . - 728 87 ALA HA H 4.97 0.05 . - 729 87 ALA CA C 52.39 0.5 . - 730 87 ALA HB H 1.27 0.05 . - 731 87 ALA CB C 18.56 0.5 . - 732 87 ALA C C 177.90 0.5 . - 733 88 LEU H H 8.04 0.05 . - 734 88 LEU N N 122.85 0.5 . - 735 88 LEU HA H 4.68 0.05 . - 736 88 LEU CA C 54.21 0.5 . - 737 88 LEU HB2 H 1.52 0.05 . - 738 88 LEU HB3 H 1.52 0.05 . - 739 88 LEU CB C 46.45 0.5 . - 740 88 LEU HG H 1.52 0.05 . - 741 88 LEU CG C 27.17 0.5 . - 742 88 LEU HD1 H 0.79 0.05 . - 743 88 LEU HD2 H 0.86 0.05 . - 744 88 LEU CD1 C 24.67 0.5 . - 745 88 LEU CD2 C 25.37 0.5 . - 746 88 LEU C C 174.97 0.5 . - 747 89 GLU H H 8.57 0.05 . - 748 89 GLU N N 125.29 0.5 . - 749 89 GLU HA H 5.01 0.05 . - 750 89 GLU CA C 55.23 0.5 . - 751 89 GLU HB2 H 1.83 0.05 . - 752 89 GLU HB3 H 1.94 0.05 . - 753 89 GLU CB C 31.89 0.5 . - 754 89 GLU HG2 H 2.04 0.05 . - 755 89 GLU HG3 H 2.32 0.05 . - 756 89 GLU CG C 37.16 0.5 . - 757 89 GLU C C 174.64 0.5 . - 758 90 LEU H H 9.35 0.05 . - 759 90 LEU N N 127.22 0.5 . - 760 90 LEU HA H 4.66 0.05 . - 761 90 LEU CA C 53.16 0.5 . - 762 90 LEU HB2 H 1.72 0.05 . - 763 90 LEU HB3 H 1.75 0.05 . - 764 90 LEU CB C 42.87 0.5 . - 765 90 LEU HG H 1.52 0.05 . - 766 90 LEU CG C 27.09 0.5 . - 767 90 LEU HD1 H 0.78 0.05 . - 768 90 LEU HD2 H 0.88 0.05 . - 769 90 LEU CD1 C 25.82 0.5 . - 770 90 LEU CD2 C 24.37 0.5 . - 771 90 LEU C C 173.46 0.5 . - 772 91 PHE H H 8.81 0.05 . - 773 91 PHE N N 125.05 0.5 . - 774 91 PHE HA H 4.41 0.05 . - 775 91 PHE CA C 60.16 0.5 . - 776 91 PHE HB2 H 3.17 0.05 . - 777 91 PHE HB3 H 3.17 0.05 . - 778 91 PHE CB C 41.72 0.5 . - 779 91 PHE C C 175.86 0.5 . - 780 92 LEU H H 8.27 0.05 . - 781 92 LEU N N 127.19 0.5 . - 782 92 LEU HA H 4.59 0.05 . - 783 92 LEU CA C 53.49 0.5 . - 784 92 LEU HB2 H 1.54 0.05 . - 785 92 LEU HB3 H 1.54 0.05 . - 786 92 LEU CB C 42.10 0.5 . - 787 92 LEU CG C 26.64 0.5 . - 788 92 LEU HD1 H 0.76 0.05 . - 789 92 LEU HD2 H 0.76 0.05 . - 790 92 LEU CD1 C 23.65 0.5 . - 791 92 LEU CD2 C 26.62 0.5 . - 792 93 GLY N N 103.43 0.5 . - 793 93 GLY HA2 H 3.31 0.05 . - 794 93 GLY HA3 H 0.11 0.05 . - 795 93 GLY CA C 47.99 0.5 . - 796 93 GLY C C 173.25 0.5 . - 797 94 ASN H H 8.93 0.05 . - 798 94 ASN N N 126.77 0.5 . - 799 94 ASN HA H 5.06 0.05 . - 800 94 ASN CA C 51.79 0.5 . - 801 94 ASN HB2 H 2.47 0.05 . - 802 94 ASN HB3 H 2.83 0.05 . - 803 94 ASN CB C 39.29 0.5 . - 804 94 ASN C C 176.22 0.5 . - 805 95 ALA H H 8.25 0.05 . - 806 95 ALA N N 123.15 0.5 . - 807 95 ALA HA H 4.61 0.05 . - 808 95 ALA CA C 50.82 0.5 . - 809 95 ALA HB H 1.36 0.05 . - 810 95 ALA CB C 18.03 0.5 . - 811 95 ALA C C 177.23 0.5 . - 812 96 GLY H H 8.14 0.05 . - 813 96 GLY HA2 H 3.84 0.05 . - 814 96 GLY HA3 H 0.95 0.05 . - 815 96 GLY CA C 45.11 0.5 . - 816 96 GLY C C 171.19 0.5 . - 817 97 THR H H 8.17 0.05 . - 818 97 THR N N 109.67 0.5 . - 819 97 THR CA C 63.55 0.5 . - 820 97 THR HB H 4.22 0.05 . - 821 97 THR CB C 66.44 0.5 . - 822 97 THR CG2 C 22.10 0.5 . - 823 97 THR C C 175.21 0.5 . - 824 98 ALA H H 7.38 0.05 . - 825 98 ALA N N 121.29 0.5 . - 826 98 ALA HA H 4.53 0.05 . - 827 98 ALA CA C 53.49 0.5 . - 828 98 ALA CB C 20.25 0.5 . - 829 99 MET H H 7.98 0.05 . - 830 99 MET CA C 58.92 0.5 . - 831 99 MET HB2 H 2.29 0.05 . - 832 99 MET HB3 H 2.29 0.05 . - 833 99 MET CB C 31.86 0.5 . - 834 99 MET HG2 H 2.47 0.05 . - 835 99 MET HG3 H 2.51 0.05 . - 836 99 MET CG C 31.72 0.5 . - 837 99 MET CE C 17.42 0.5 . - 838 99 MET C C 175.87 0.5 . - 839 100 ARG H H 7.83 0.05 . - 840 100 ARG N N 113.62 0.5 . - 841 100 ARG CA C 61.75 0.5 . - 842 100 ARG HB2 H 1.86 0.05 . - 843 100 ARG HB3 H 2.08 0.05 . - 844 100 ARG CB C 30.29 0.5 . - 845 100 ARG HG2 H 1.75 0.05 . - 846 100 ARG HG3 H 1.93 0.05 . - 847 100 ARG CG C 26.95 0.5 . - 848 100 ARG HD2 H 3.24 0.05 . - 849 100 ARG HD3 H 3.24 0.05 . - 850 100 ARG CD C 43.65 0.5 . - 851 100 ARG C C 174.03 0.5 . - 852 101 PRO HA H 4.13 0.05 . - 853 101 PRO CA C 65.92 0.5 . - 854 101 PRO HB2 H 1.89 0.05 . - 855 101 PRO HB3 H 1.99 0.05 . - 856 101 PRO CB C 31.06 0.5 . - 857 101 PRO HG2 H 1.89 0.05 . - 858 101 PRO HG3 H 1.89 0.05 . - 859 101 PRO CG C 27.87 0.5 . - 860 101 PRO HD3 H 3.67 0.05 . - 861 101 PRO HD2 H 4.02 0.05 . - 862 101 PRO CD C 48.26 0.5 . - 863 101 PRO C C 179.29 0.5 . - 864 102 LEU H H 7.15 0.05 . - 865 102 LEU HA H 3.85 0.05 . - 866 102 LEU CA C 57.79 0.5 . - 867 102 LEU HB2 H 1.73 0.05 . - 868 102 LEU HB3 H 1.73 0.05 . - 869 102 LEU CB C 41.69 0.5 . - 870 102 LEU HD1 H 0.64 0.05 . - 871 102 LEU HD2 H 0.73 0.05 . - 872 102 LEU CD1 C 22.32 0.5 . - 873 102 LEU CD2 C 25.89 0.5 . - 874 102 LEU C C 176.80 0.5 . - 875 103 ALA H H 8.31 0.05 . - 876 103 ALA HA H 3.69 0.05 . - 877 103 ALA CA C 54.67 0.5 . - 878 103 ALA CB C 16.87 0.5 . - 879 103 ALA C C 176.52 0.5 . - 880 104 ALA N N 111.39 0.5 . - 881 104 ALA HA H 4.11 0.05 . - 882 104 ALA CA C 53.63 0.5 . - 883 104 ALA HB H 1.21 0.05 . - 884 104 ALA CB C 20.55 0.5 . - 885 104 ALA C C 178.05 0.5 . - 886 105 ALA H H 7.86 0.05 . - 887 105 ALA HA H 3.83 0.05 . - 888 105 ALA CA C 55.54 0.5 . - 889 105 ALA HB H 1.21 0.05 . - 890 105 ALA CB C 18.13 0.5 . - 891 105 ALA C C 180.36 0.5 . - 892 106 LEU H H 8.13 0.05 . - 893 106 LEU N N 112.75 0.5 . - 894 106 LEU CA C 54.89 0.5 . - 895 106 LEU HB2 H 1.37 0.05 . - 896 106 LEU HB3 H 1.79 0.05 . - 897 106 LEU CB C 40.07 0.5 . - 898 106 LEU HG H 1.28 0.05 . - 899 106 LEU CG C 26.94 0.5 . - 900 106 LEU HD1 H 0.88 0.05 . - 901 106 LEU HD2 H 0.72 0.05 . - 902 106 LEU CD1 C 22.91 0.5 . - 903 106 LEU CD2 C 27.11 0.5 . - 904 106 LEU C C 176.65 0.5 . - 905 107 CYS H H 7.67 0.05 . - 906 107 CYS N N 113.23 0.5 . - 907 107 CYS HA H 4.36 0.05 . - 908 107 CYS CA C 60.70 0.5 . - 909 107 CYS HB2 H 2.78 0.05 . - 910 107 CYS HB3 H 2.78 0.05 . - 911 107 CYS CB C 27.40 0.5 . - 912 107 CYS C C 174.01 0.5 . - 913 108 LEU H H 7.36 0.05 . - 914 108 LEU N N 119.97 0.5 . - 915 108 LEU HA H 4.52 0.05 . - 916 108 LEU CA C 55.03 0.5 . - 917 108 LEU HB2 H 1.37 0.05 . - 918 108 LEU HB3 H 2.12 0.05 . - 919 108 LEU CB C 42.84 0.5 . - 920 108 LEU HG H 1.15 0.05 . - 921 108 LEU CG C 26.93 0.5 . - 922 108 LEU HD1 H 0.95 0.05 . - 923 108 LEU HD2 H 1.27 0.05 . - 924 108 LEU CD1 C 27.19 0.5 . - 925 108 LEU CD2 C 21.62 0.5 . - 926 108 LEU C C 178.46 0.5 . - 927 109 GLY H H 9.43 0.05 . - 928 109 GLY N N 112.45 0.5 . - 929 109 GLY HA2 H 3.68 0.05 . - 930 109 GLY HA3 H 0.17 0.05 . - 931 109 GLY CA C 45.76 0.5 . - 932 109 GLY C C 173.89 0.5 . - 933 110 SER H H 8.56 0.05 . - 934 110 SER N N 118.89 0.5 . - 935 110 SER HA H 4.82 0.05 . - 936 110 SER C C 173.53 0.5 . - 937 111 ASN H H 7.98 0.05 . - 938 111 ASN N N 121.50 0.5 . - 939 111 ASN HA H 4.76 0.05 . - 940 111 ASN HB2 H 2.67 0.05 . - 941 111 ASN HB3 H 2.79 0.05 . - 942 111 ASN CB C 43.05 0.5 . - 943 111 ASN C C 173.29 0.5 . - 944 112 ASP H H 8.66 0.05 . - 945 112 ASP HA H 5.05 0.05 . - 946 112 ASP CA C 53.84 0.5 . - 947 112 ASP HB2 H 2.43 0.05 . - 948 112 ASP HB3 H 2.88 0.05 . - 949 112 ASP CB C 40.77 0.5 . - 950 112 ASP C C 174.81 0.5 . - 951 113 ILE H H 8.44 0.05 . - 952 113 ILE N N 121.21 0.5 . - 953 113 ILE HA H 5.05 0.05 . - 954 113 ILE CA C 59.30 0.5 . - 955 113 ILE HB H 1.61 0.05 . - 956 113 ILE CB C 43.44 0.5 . - 957 113 ILE HG12 H 1.19 0.05 . - 958 113 ILE HG13 H 1.19 0.05 . - 959 113 ILE HG2 H 0.81 0.05 . - 960 113 ILE CG1 C 27.22 0.5 . - 961 113 ILE CG2 C 17.39 0.5 . - 962 113 ILE HD1 H 0.73 0.05 . - 963 113 ILE CD1 C 15.25 0.5 . - 964 113 ILE C C 174.81 0.5 . - 965 114 VAL H H 8.82 0.05 . - 966 114 VAL N N 127.55 0.5 . - 967 114 VAL HA H 5.01 0.05 . - 968 114 VAL CA C 60.67 0.5 . - 969 114 VAL HB H 1.87 0.05 . - 970 114 VAL CB C 34.07 0.5 . - 971 114 VAL HG1 H 0.97 0.05 . - 972 114 VAL HG2 H 0.78 0.05 . - 973 114 VAL CG1 C 21.95 0.5 . - 974 114 VAL CG2 C 20.76 0.5 . - 975 114 VAL C C 174.95 0.5 . - 976 115 LEU H H 8.87 0.05 . - 977 115 LEU N N 125.83 0.5 . - 978 115 LEU HA H 5.03 0.05 . - 979 115 LEU CA C 53.23 0.5 . - 980 115 LEU HB2 H 1.35 0.05 . - 981 115 LEU HB3 H 1.58 0.05 . - 982 115 LEU CB C 44.04 0.5 . - 983 115 LEU CG C 26.91 0.5 . - 984 115 LEU HD1 H 0.64 0.05 . - 985 115 LEU HD2 H 0.64 0.05 . - 986 115 LEU CD1 C 25.72 0.5 . - 987 115 LEU CD2 C 25.14 0.5 . - 988 115 LEU C C 175.26 0.5 . - 989 116 THR N N 116.95 0.5 . - 990 116 THR HA H 4.43 0.05 . - 991 116 THR CA C 58.26 0.5 . - 992 116 THR HB H 3.86 0.05 . - 993 116 THR CB C 71.05 0.5 . - 994 116 THR HG2 H 1.19 0.05 . - 995 116 THR CG2 C 19.41 0.5 . - 996 116 THR C C 172.30 0.5 . - 997 117 GLY H H 8.28 0.05 . - 998 117 GLY N N 106.41 0.5 . - 999 117 GLY HA2 H 3.99 0.05 . - 1000 117 GLY HA3 H 0.79 0.05 . - 1001 117 GLY CA C 45.67 0.5 . - 1002 117 GLY C C 171.63 0.5 . - 1003 118 GLU H H 7.89 0.05 . - 1004 118 GLU N N 119.80 0.5 . - 1005 118 GLU CA C 55.32 0.5 . - 1006 118 GLU HB2 H 1.59 0.05 . - 1007 118 GLU HB3 H 1.65 0.05 . - 1008 118 GLU CB C 29.41 0.5 . - 1009 118 GLU HG2 H 1.72 0.05 . - 1010 118 GLU HG3 H 1.77 0.05 . - 1011 118 GLU CG C 33.87 0.5 . - 1012 118 GLU C C 174.65 0.5 . - 1013 119 PRO HA H 4.04 0.05 . - 1014 119 PRO CA C 67.32 0.5 . - 1015 119 PRO HB2 H 2.05 0.05 . - 1016 119 PRO HB3 H 2.05 0.05 . - 1017 119 PRO CB C 31.91 0.5 . - 1018 119 PRO CG C 28.20 0.5 . - 1019 119 PRO C C 178.85 0.5 . - 1020 120 ARG H H 8.64 0.05 . - 1021 120 ARG N N 113.73 0.5 . - 1022 120 ARG CA C 59.15 0.5 . - 1023 120 ARG HB2 H 1.75 0.05 . - 1024 120 ARG HB3 H 1.88 0.05 . - 1025 120 ARG CB C 30.17 0.5 . - 1026 120 ARG CG C 27.36 0.5 . - 1027 120 ARG HD2 H 3.14 0.05 . - 1028 120 ARG HD3 H 3.14 0.05 . - 1029 120 ARG CD C 43.11 0.5 . - 1030 120 ARG C C 175.09 0.5 . - 1031 121 MET H H 7.71 0.05 . - 1032 121 MET N N 120.01 0.5 . - 1033 121 MET HA H 4.67 0.05 . - 1034 121 MET HB2 H 2.07 0.05 . - 1035 121 MET HB3 H 2.07 0.05 . - 1036 121 MET CB C 32.66 0.5 . - 1037 121 MET HG2 H 2.28 0.05 . - 1038 121 MET HG3 H 2.28 0.05 . - 1039 121 MET CG C 32.63 0.5 . - 1040 121 MET HE H 1.65 0.05 . - 1041 121 MET CE C 18.11 0.5 . - 1042 121 MET C C 174.94 0.5 . - 1043 122 LYS H H 7.29 0.05 . - 1044 122 LYS N N 115.75 0.5 . - 1045 122 LYS HA H 5.01 0.05 . - 1046 122 LYS CA C 58.16 0.5 . - 1047 122 LYS CD C 30.21 0.5 . - 1048 122 LYS CE C 42.00 0.5 . - 1049 123 GLU H H 7.15 0.05 . - 1050 123 GLU N N 113.24 0.5 . - 1051 123 GLU HA H 4.13 0.05 . - 1052 123 GLU CA C 55.75 0.5 . - 1053 123 GLU HB2 H 2.14 0.05 . - 1054 123 GLU HB3 H 2.19 0.05 . - 1055 123 GLU CB C 30.20 0.5 . - 1056 123 GLU HG2 H 2.32 0.05 . - 1057 123 GLU HG3 H 2.32 0.05 . - 1058 123 GLU CG C 36.33 0.5 . - 1059 123 GLU C C 176.33 0.5 . - 1060 124 ARG H H 7.46 0.05 . - 1061 124 ARG N N 121.28 0.5 . - 1062 124 ARG HA H 3.87 0.05 . - 1063 124 ARG CA C 52.73 0.5 . - 1064 124 ARG HB2 H 1.88 0.05 . - 1065 124 ARG HB3 H 2.04 0.05 . - 1066 124 ARG CB C 30.01 0.5 . - 1067 124 ARG HG2 H 1.73 0.05 . - 1068 124 ARG HG3 H 1.73 0.05 . - 1069 124 ARG HD2 H 3.25 0.05 . - 1070 124 ARG HD3 H 3.25 0.05 . - 1071 124 ARG C C 173.45 0.5 . - 1072 125 PRO HA H 3.96 0.05 . - 1073 125 PRO HB2 H 1.89 0.05 . - 1074 125 PRO HB3 H 2.05 0.05 . - 1075 125 PRO CB C 32.34 0.5 . - 1076 125 PRO HG2 H 2.06 0.05 . - 1077 125 PRO HG3 H 2.07 0.05 . - 1078 125 PRO HD3 H 3.95 0.05 . - 1079 125 PRO HD2 H 3.98 0.05 . - 1080 125 PRO CD C 45.29 0.5 . - 1081 125 PRO C C 177.42 0.5 . - 1082 126 ILE H H 8.72 0.05 . - 1083 126 ILE N N 119.52 0.5 . - 1084 126 ILE CA C 59.40 0.5 . - 1085 126 ILE HB H 1.64 0.05 . - 1086 126 ILE CB C 44.33 0.5 . - 1087 126 ILE HG12 H 1.25 0.05 . - 1088 126 ILE HG13 H 1.25 0.05 . - 1089 126 ILE HG2 H 0.86 0.05 . - 1090 126 ILE CG1 C 31.29 0.5 . - 1091 126 ILE CG2 C 15.07 0.5 . - 1092 126 ILE HD1 H 0.72 0.05 . - 1093 126 ILE CD1 C 15.22 0.5 . - 1094 126 ILE C C 175.61 0.5 . - 1095 127 GLY H H 7.43 0.05 . - 1096 127 GLY N N 113.50 0.5 . - 1097 127 GLY HA2 H 3.85 0.05 . - 1098 127 GLY HA3 H 0.95 0.05 . - 1099 127 GLY CA C 48.06 0.5 . - 1100 128 HIS H H 8.28 0.05 . - 1101 128 HIS N N 116.35 0.5 . - 1102 128 HIS HA H 4.44 0.05 . - 1103 128 HIS CA C 58.75 0.5 . - 1104 128 HIS HB2 H 3.03 0.05 . - 1105 128 HIS HB3 H 3.11 0.05 . - 1106 128 HIS CB C 31.94 0.5 . - 1107 128 HIS C C 179.02 0.5 . - 1108 129 LEU H H 6.51 0.05 . - 1109 129 LEU N N 117.35 0.5 . - 1110 129 LEU HA H 3.92 0.05 . - 1111 129 LEU CA C 56.72 0.5 . - 1112 129 LEU HB2 H 1.49 0.05 . - 1113 129 LEU HB3 H 1.49 0.05 . - 1114 129 LEU CB C 41.33 0.5 . - 1115 129 LEU HG H 1.33 0.05 . - 1116 129 LEU CG C 26.70 0.5 . - 1117 129 LEU HD1 H 0.89 0.05 . - 1118 129 LEU HD2 H 0.89 0.05 . - 1119 129 LEU CD1 C 22.89 0.5 . - 1120 129 LEU CD2 C 26.23 0.5 . - 1121 129 LEU C C 176.67 0.5 . - 1122 130 VAL H H 7.24 0.05 . - 1123 130 VAL N N 119.55 0.5 . - 1124 130 VAL CA C 67.30 0.5 . - 1125 130 VAL HB H 2.24 0.05 . - 1126 130 VAL CB C 32.00 0.5 . - 1127 130 VAL HG2 H 0.76 0.05 . - 1128 130 VAL CG1 C 19.83 0.5 . - 1129 130 VAL CG2 C 23.26 0.5 . - 1130 130 VAL C C 177.46 0.5 . - 1131 131 ASP H H 9.11 0.05 . - 1132 131 ASP N N 118.23 0.5 . - 1133 131 ASP HA H 4.29 0.05 . - 1134 131 ASP CA C 57.51 0.5 . - 1135 131 ASP HB2 H 2.68 0.05 . - 1136 131 ASP HB3 H 2.68 0.05 . - 1137 131 ASP CB C 40.11 0.5 . - 1138 131 ASP C C 178.71 0.5 . - 1139 132 ALA H H 6.88 0.05 . - 1140 132 ALA HA H 3.89 0.05 . - 1141 132 ALA CA C 55.12 0.5 . - 1142 132 ALA HB H 1.42 0.05 . - 1143 132 ALA CB C 18.81 0.5 . - 1144 133 LEU H H 8.15 0.05 . - 1145 133 LEU N N 116.74 0.5 . - 1146 133 LEU CA C 57.97 0.5 . - 1147 133 LEU HG H 1.72 0.05 . - 1148 133 LEU CG C 27.13 0.5 . - 1149 133 LEU HD1 H 0.65 0.05 . - 1150 133 LEU HD2 H 0.55 0.05 . - 1151 133 LEU CD1 C 25.76 0.5 . - 1152 133 LEU CD2 C 22.24 0.5 . - 1153 133 LEU C C 181.24 0.5 . - 1154 134 ARG H H 8.95 0.05 . - 1155 134 ARG N N 119.38 0.5 . - 1156 134 ARG CA C 59.21 0.5 . - 1157 134 ARG HB2 H 1.83 0.05 . - 1158 134 ARG HB3 H 1.89 0.05 . - 1159 134 ARG CB C 31.47 0.5 . - 1160 134 ARG HG2 H 1.47 0.05 . - 1161 134 ARG HG3 H 1.59 0.05 . - 1162 134 ARG CG C 27.66 0.5 . - 1163 134 ARG HD2 H 2.89 0.05 . - 1164 134 ARG HD3 H 2.89 0.05 . - 1165 134 ARG CD C 44.93 0.5 . - 1166 134 ARG C C 181.73 0.5 . - 1167 135 LEU H H 7.72 0.05 . - 1168 135 LEU N N 121.39 0.5 . - 1169 135 LEU HA H 5.25 0.05 . - 1170 135 LEU CA C 57.13 0.5 . - 1171 135 LEU HB2 H 1.74 0.05 . - 1172 135 LEU HB3 H 1.74 0.05 . - 1173 135 LEU CB C 41.12 0.5 . - 1174 135 LEU HG H 2.15 0.05 . - 1175 135 LEU CG C 26.99 0.5 . - 1176 135 LEU HD1 H 1.05 0.05 . - 1177 135 LEU HD2 H 1.23 0.05 . - 1178 135 LEU CD1 C 22.43 0.5 . - 1179 135 LEU CD2 C 27.02 0.5 . - 1180 135 LEU C C 178.56 0.5 . - 1181 136 GLY H H 7.44 0.05 . - 1182 136 GLY N N 103.73 0.5 . - 1183 136 GLY HA2 H 4.26 0.05 . - 1184 136 GLY HA3 H 0.09 0.05 . - 1185 136 GLY CA C 44.62 0.5 . - 1186 136 GLY C C 172.69 0.5 . - 1187 137 GLY H H 7.65 0.05 . - 1188 137 GLY HA2 H 4.58 0.05 . - 1189 137 GLY HA3 H 0.58 0.05 . - 1190 137 GLY CA C 44.62 0.5 . - 1191 137 GLY C C 174.04 0.5 . - 1192 138 ALA H H 7.78 0.05 . - 1193 138 ALA N N 119.75 0.5 . - 1194 138 ALA HA H 4.17 0.05 . - 1195 138 ALA CA C 52.76 0.5 . - 1196 138 ALA HB H 1.28 0.05 . - 1197 138 ALA CB C 21.72 0.5 . - 1198 138 ALA C C 176.82 0.5 . - 1199 139 LYS H H 8.76 0.05 . - 1200 139 LYS HA H 4.63 0.05 . - 1201 139 LYS CA C 55.15 0.5 . - 1202 139 LYS HB2 H 1.73 0.05 . - 1203 139 LYS HB3 H 1.73 0.05 . - 1204 139 LYS CB C 32.50 0.5 . - 1205 139 LYS HG2 H 1.44 0.05 . - 1206 139 LYS HG3 H 1.44 0.05 . - 1207 139 LYS CG C 24.52 0.5 . - 1208 139 LYS HD2 H 1.59 0.05 . - 1209 139 LYS HD3 H 1.59 0.05 . - 1210 139 LYS CD C 28.73 0.5 . - 1211 139 LYS HE2 H 2.92 0.05 . - 1212 139 LYS HE3 H 2.92 0.05 . - 1213 139 LYS C C 175.85 0.5 . - 1214 140 ILE H H 9.07 0.05 . - 1215 140 ILE N N 127.71 0.5 . - 1216 140 ILE HA H 4.91 0.05 . - 1217 140 ILE CA C 60.87 0.5 . - 1218 140 ILE HB H 1.35 0.05 . - 1219 140 ILE CB C 42.40 0.5 . - 1220 140 ILE HG12 H 0.96 0.05 . - 1221 140 ILE HG13 H 0.96 0.05 . - 1222 140 ILE HG2 H 0.45 0.05 . - 1223 140 ILE CG1 C 27.72 0.5 . - 1224 140 ILE CG2 C 18.20 0.5 . - 1225 140 ILE HD1 H 0.82 0.05 . - 1226 140 ILE CD1 C 16.42 0.5 . - 1227 140 ILE C C 174.69 0.5 . - 1228 141 THR N N 123.08 0.5 . - 1229 141 THR HA H 4.43 0.05 . - 1230 141 THR CA C 60.67 0.5 . - 1231 141 THR HB H 3.86 0.05 . - 1232 141 THR CB C 71.99 0.5 . - 1233 141 THR HG2 H 1.17 0.05 . - 1234 141 THR C C 173.64 0.5 . - 1235 142 TYR H H 8.92 0.05 . - 1236 142 TYR N N 125.83 0.5 . - 1237 142 TYR HA H 4.66 0.05 . - 1238 142 TYR CA C 58.59 0.5 . - 1239 142 TYR HB2 H 3.28 0.05 . - 1240 142 TYR HB3 H 3.28 0.05 . - 1241 142 TYR CB C 37.27 0.5 . - 1242 142 TYR C C 175.92 0.5 . - 1243 143 LEU H H 7.56 0.05 . - 1244 143 LEU CA C 56.26 0.5 . - 1245 143 LEU HB2 H 1.64 0.05 . - 1246 143 LEU HB3 H 1.69 0.05 . - 1247 143 LEU CB C 43.36 0.5 . - 1248 143 LEU HG H 1.46 0.05 . - 1249 143 LEU CG C 27.12 0.5 . - 1250 143 LEU HD1 H 0.81 0.05 . - 1251 143 LEU HD2 H 0.84 0.05 . - 1252 143 LEU CD1 C 22.50 0.5 . - 1253 143 LEU CD2 C 27.01 0.5 . - 1254 143 LEU C C 177.42 0.5 . - 1255 144 GLU H H 9.53 0.05 . - 1256 144 GLU N N 121.65 0.5 . - 1257 144 GLU HA H 4.48 0.05 . - 1258 144 GLU CA C 56.54 0.5 . - 1259 144 GLU HB2 H 1.96 0.05 . - 1260 144 GLU HB3 H 2.09 0.05 . - 1261 144 GLU CB C 30.89 0.5 . - 1262 144 GLU HG2 H 2.27 0.05 . - 1263 144 GLU HG3 H 2.27 0.05 . - 1264 144 GLU CG C 36.59 0.5 . - 1265 144 GLU C C 175.09 0.5 . - 1266 145 GLN H H 8.21 0.05 . - 1267 145 GLN N N 121.53 0.5 . - 1268 145 GLN HA H 4.36 0.05 . - 1269 145 GLN CA C 55.39 0.5 . - 1270 145 GLN HB2 H 1.81 0.05 . - 1271 145 GLN HB3 H 1.81 0.05 . - 1272 145 GLN CB C 30.95 0.5 . - 1273 145 GLN HG2 H 2.35 0.05 . - 1274 145 GLN HG3 H 2.35 0.05 . - 1275 145 GLN CG C 33.65 0.5 . - 1276 145 GLN C C 175.79 0.5 . - 1277 146 GLU HA H 2.94 0.05 . - 1278 146 GLU CA C 58.12 0.5 . - 1279 146 GLU HB2 H 1.68 0.05 . - 1280 146 GLU HB3 H 1.85 0.05 . - 1281 146 GLU CB C 29.19 0.5 . - 1282 146 GLU HG2 H 2.11 0.05 . - 1283 146 GLU HG3 H 2.11 0.05 . - 1284 146 GLU CG C 35.92 0.5 . - 1285 146 GLU C C 176.44 0.5 . - 1286 147 ASN H H 3.99 0.05 . - 1287 147 ASN N N 110.45 0.5 . - 1288 147 ASN HA H 3.92 0.05 . - 1289 147 ASN CA C 56.83 0.5 . - 1290 147 ASN HB2 H 3.13 0.05 . - 1291 147 ASN HB3 H 3.13 0.05 . - 1292 147 ASN CB C 37.25 0.5 . - 1293 147 ASN C C 172.33 0.5 . - 1294 148 TYR H H 7.47 0.05 . - 1295 148 TYR N N 119.51 0.5 . - 1296 148 TYR HA H 4.29 0.05 . - 1297 148 TYR CA C 56.85 0.5 . - 1298 148 TYR HB2 H 2.06 0.05 . - 1299 148 TYR HB3 H 2.43 0.05 . - 1300 148 TYR CB C 41.42 0.5 . - 1301 148 TYR C C 171.86 0.5 . - 1302 149 PRO HA H 4.28 0.05 . - 1303 149 PRO HB2 H 2.11 0.05 . - 1304 149 PRO HB3 H 2.11 0.05 . - 1305 149 PRO HG2 H 2.15 0.05 . - 1306 149 PRO HG3 H 2.15 0.05 . - 1307 149 PRO HD2 H 3.85 0.05 . - 1308 149 PRO HD3 H 3.85 0.05 . - 1309 150 PRO HA H 4.79 0.05 . - 1310 150 PRO HB2 H 2.31 0.05 . - 1311 150 PRO HB3 H 2.61 0.05 . - 1312 150 PRO HG2 H 1.96 0.05 . - 1313 150 PRO HG3 H 1.96 0.05 . - 1314 150 PRO HD2 H 3.93 0.05 . - 1315 150 PRO HD3 H 3.93 0.05 . - 1316 150 PRO CD C 51.77 0.5 . - 1317 151 LEU N N 117.87 0.5 . - 1318 151 LEU HA H 5.23 0.05 . - 1319 151 LEU CA C 53.12 0.5 . - 1320 151 LEU HB2 H 1.52 0.05 . - 1321 151 LEU HB3 H 1.52 0.05 . - 1322 151 LEU CB C 46.31 0.5 . - 1323 151 LEU HG H 1.54 0.05 . - 1324 151 LEU HD1 H 0.71 0.05 . - 1325 151 LEU HD2 H 0.66 0.05 . - 1326 151 LEU CD1 C 25.07 0.5 . - 1327 151 LEU CD2 C 25.99 0.5 . - 1328 151 LEU C C 174.51 0.5 . - 1329 152 ARG H H 9.12 0.05 . - 1330 152 ARG N N 121.25 0.5 . - 1331 152 ARG HA H 5.16 0.05 . - 1332 152 ARG CA C 54.96 0.5 . - 1333 152 ARG HB2 H 1.68 0.05 . - 1334 152 ARG HB3 H 1.84 0.05 . - 1335 152 ARG CB C 32.76 0.5 . - 1336 152 ARG HG2 H 1.35 0.05 . - 1337 152 ARG HG3 H 1.65 0.05 . - 1338 152 ARG CG C 26.71 0.5 . - 1339 152 ARG HD2 H 3.17 0.05 . - 1340 152 ARG HD3 H 3.17 0.05 . - 1341 152 ARG CD C 43.84 0.5 . - 1342 152 ARG C C 174.86 0.5 . - 1343 153 LEU H H 0.09 0.05 . - 1344 153 LEU N N 131.41 0.5 . - 1345 153 LEU HA H 4.78 0.05 . - 1346 153 LEU CA C 54.80 0.5 . - 1347 153 LEU HB2 H 1.11 0.05 . - 1348 153 LEU HB3 H 1.56 0.05 . - 1349 153 LEU CB C 42.10 0.5 . - 1350 153 LEU CG C 27.20 0.5 . - 1351 153 LEU HD1 H 0.79 0.05 . - 1352 153 LEU HD2 H 0.68 0.05 . - 1353 153 LEU CD1 C 21.96 0.5 . - 1354 153 LEU CD2 C 21.96 0.5 . - 1355 153 LEU C C 176.80 0.5 . - 1356 154 GLN H H 8.31 0.05 . - 1357 154 GLN N N 119.15 0.5 . - 1358 154 GLN HA H 5.65 0.05 . - 1359 154 GLN CA C 54.21 0.5 . - 1360 154 GLN HB2 H 2.56 0.05 . - 1361 154 GLN CB C 31.36 0.5 . - 1362 154 GLN HG2 H 1.84 0.05 . - 1363 154 GLN HG3 H 1.84 0.05 . - 1364 154 GLN CG C 36.72 0.5 . - 1365 154 GLN C C 176.66 0.5 . - 1366 155 GLY N N 107.70 0.5 . - 1367 155 GLY HA2 H 4.57 0.05 . - 1368 155 GLY HA3 H 0.68 0.05 . - 1369 155 GLY C C 174.72 0.5 . - 1370 156 GLY H H 8.11 0.05 . - 1371 156 GLY N N 104.73 0.5 . - 1372 156 GLY HA2 H 4.47 0.05 . - 1373 156 GLY HA3 H 0.75 0.05 . - 1374 156 GLY CA C 45.29 0.5 . - 1375 156 GLY C C 175.02 0.5 . - 1376 157 PHE H H 8.73 0.05 . - 1377 157 PHE N N 119.84 0.5 . - 1378 157 PHE HA H 3.98 0.05 . - 1379 157 PHE HB2 H 2.52 0.05 . - 1380 157 PHE HB3 H 2.91 0.05 . - 1381 157 PHE CB C 39.69 0.5 . - 1382 157 PHE C C 174.96 0.5 . - 1383 158 THR H H 8.68 0.05 . - 1384 158 THR N N 123.83 0.5 . - 1385 158 THR HA H 4.35 0.05 . - 1386 158 THR CA C 63.04 0.5 . - 1387 158 THR HB H 4.11 0.05 . - 1388 158 THR HG2 H 1.09 0.05 . - 1389 158 THR C C 171.63 0.5 . - 1390 159 GLY H H 6.54 0.05 . - 1391 159 GLY N N 107.07 0.5 . - 1392 159 GLY HA2 H 4.19 0.05 . - 1393 159 GLY HA3 H 0.32 0.05 . - 1394 159 GLY CA C 43.76 0.5 . - 1395 159 GLY C C 172.94 0.5 . - 1396 160 GLY H H 8.32 0.05 . - 1397 160 GLY N N 107.29 0.5 . - 1398 160 GLY HA2 H 3.65 0.05 . - 1399 160 GLY HA3 H 0.43 0.05 . - 1400 160 GLY CA C 44.12 0.5 . - 1401 160 GLY C C 172.67 0.5 . - 1402 161 ASN H H 8.45 0.05 . - 1403 161 ASN HA H 5.32 0.05 . - 1404 161 ASN CA C 52.75 0.5 . - 1405 161 ASN HB2 H 2.58 0.05 . - 1406 161 ASN HB3 H 2.71 0.05 . - 1407 161 ASN CB C 39.45 0.5 . - 1408 161 ASN C C 174.52 0.5 . - 1409 162 VAL H H 9.01 0.05 . - 1410 162 VAL N N 124.20 0.5 . - 1411 162 VAL HA H 4.18 0.05 . - 1412 162 VAL CA C 61.47 0.5 . - 1413 162 VAL HB H 1.94 0.05 . - 1414 162 VAL CB C 35.51 0.5 . - 1415 162 VAL HG1 H 0.94 0.05 . - 1416 162 VAL HG2 H 0.78 0.05 . - 1417 162 VAL CG1 C 21.97 0.5 . - 1418 162 VAL CG2 C 19.93 0.5 . - 1419 162 VAL C C 173.35 0.5 . - 1420 163 ASP H H 6.86 0.05 . - 1421 163 ASP N N 126.45 0.5 . - 1422 163 ASP HA H 5.66 0.05 . - 1423 163 ASP CA C 53.49 0.5 . - 1424 163 ASP HB2 H 2.44 0.05 . - 1425 163 ASP HB3 H 2.48 0.05 . - 1426 163 ASP CB C 43.12 0.5 . - 1427 164 VAL H H 8.72 0.05 . - 1428 164 VAL N N 117.94 0.5 . - 1429 164 VAL CA C 59.94 0.5 . - 1430 164 VAL HB H 1.83 0.05 . - 1431 164 VAL CB C 34.25 0.5 . - 1432 164 VAL HG1 H 0.81 0.05 . - 1433 164 VAL HG2 H 1.15 0.05 . - 1434 164 VAL CG1 C 21.34 0.5 . - 1435 164 VAL CG2 C 21.34 0.5 . - 1436 164 VAL C C 173.67 0.5 . - 1437 165 ASP H H 8.89 0.05 . - 1438 165 ASP HA H 4.73 0.05 . - 1439 165 ASP CA C 54.87 0.5 . - 1440 165 ASP HB2 H 2.44 0.05 . - 1441 165 ASP HB3 H 2.58 0.05 . - 1442 165 ASP CB C 42.56 0.5 . - 1443 165 ASP C C 177.39 0.5 . - 1444 166 GLY H H 9.13 0.05 . - 1445 166 GLY N N 112.62 0.5 . - 1446 166 GLY HA2 H 0.89 0.05 . - 1447 166 GLY CA C 47.27 0.5 . - 1448 166 GLY C C 174.09 0.5 . - 1449 167 SER N N 113.94 0.5 . - 1450 167 SER HA H 4.55 0.05 . - 1451 167 SER CA C 60.14 0.5 . - 1452 167 SER HB2 H 3.86 0.05 . - 1453 167 SER HB3 H 4.04 0.05 . - 1454 167 SER CB C 63.25 0.5 . - 1455 167 SER C C 178.96 0.5 . - 1456 168 VAL H H 7.73 0.05 . - 1457 168 VAL N N 120.01 0.5 . - 1458 168 VAL HA H 4.08 0.05 . - 1459 168 VAL CA C 61.91 0.5 . - 1460 168 VAL HB H 2.04 0.05 . - 1461 168 VAL CB C 32.99 0.5 . - 1462 168 VAL HG1 H 0.92 0.05 . - 1463 168 VAL HG2 H 0.92 0.05 . - 1464 168 VAL CG1 C 20.57 0.5 . - 1465 168 VAL CG2 C 19.57 0.5 . - 1466 168 VAL C C 179.13 0.5 . - 1467 169 SER H H 8.15 0.05 . - 1468 169 SER N N 115.67 0.5 . - 1469 169 SER HA H 4.42 0.05 . - 1470 169 SER HB2 H 3.84 0.05 . - 1471 169 SER HB3 H 3.84 0.05 . - 1472 169 SER CB C 66.21 0.5 . - 1473 169 SER C C 177.95 0.5 . - 1474 170 SER HA H 3.87 0.05 . - 1475 170 SER CA C 66.81 0.5 . - 1476 170 SER HB2 H 3.62 0.05 . - 1477 170 SER HB3 H 3.62 0.05 . - 1478 170 SER CB C 62.71 0.5 . - 1479 170 SER C C 176.91 0.5 . - 1480 171 GLN HA H 4.15 0.05 . - 1481 171 GLN CA C 55.19 0.5 . - 1482 171 GLN HB2 H 1.75 0.05 . - 1483 171 GLN HB3 H 1.93 0.05 . - 1484 171 GLN HG2 H 2.45 0.05 . - 1485 171 GLN HG3 H 2.45 0.05 . - 1486 171 GLN C C 173.91 0.5 . - 1487 173 LEU H H 7.77 0.05 . - 1488 173 LEU HA H 3.86 0.05 . - 1489 173 LEU HB2 H 1.76 0.05 . - 1490 173 LEU HB3 H 1.76 0.05 . - 1491 173 LEU CB C 39.27 0.5 . - 1492 173 LEU HG H 1.46 0.05 . - 1493 173 LEU HD1 H 0.77 0.05 . - 1494 173 LEU HD2 H 0.56 0.05 . - 1495 173 LEU CD1 C 28.74 0.5 . - 1496 173 LEU CD2 C 28.74 0.5 . - 1497 173 LEU C C 178.26 0.5 . - 1498 174 THR H H 8.51 0.05 . - 1499 174 THR N N 111.42 0.5 . - 1500 174 THR HA H 3.68 0.05 . - 1501 174 THR CA C 66.77 0.5 . - 1502 174 THR HB H 3.66 0.05 . - 1503 174 THR HG2 H 1.27 0.05 . - 1504 174 THR CG2 C 23.40 0.5 . - 1505 175 ALA H H 7.01 0.05 . - 1506 175 ALA N N 122.71 0.5 . - 1507 175 ALA HA H 4.03 0.05 . - 1508 175 ALA CA C 55.04 0.5 . - 1509 175 ALA CB C 18.09 0.5 . - 1510 175 ALA C C 179.13 0.5 . - 1511 176 LEU H H 7.24 0.05 . - 1512 176 LEU N N 117.20 0.5 . - 1513 176 LEU HA H 3.67 0.05 . - 1514 176 LEU HB2 H 1.57 0.05 . - 1515 176 LEU HB3 H 1.57 0.05 . - 1516 176 LEU CB C 42.49 0.5 . - 1517 176 LEU HG H 1.54 0.05 . - 1518 176 LEU CG C 26.91 0.5 . - 1519 176 LEU HD1 H 0.79 0.05 . - 1520 176 LEU HD2 H 0.79 0.05 . - 1521 176 LEU CD1 C 24.77 0.5 . - 1522 176 LEU CD2 C 25.55 0.5 . - 1523 176 LEU C C 177.94 0.5 . - 1524 177 LEU H H 8.26 0.05 . - 1525 177 LEU N N 118.24 0.5 . - 1526 177 LEU HA H 3.55 0.05 . - 1527 177 LEU HB2 H 0.96 0.05 . - 1528 177 LEU HB3 H 1.71 0.05 . - 1529 177 LEU CB C 41.96 0.5 . - 1530 177 LEU HG H 1.36 0.05 . - 1531 177 LEU HD1 H 0.25 0.05 . - 1532 177 LEU HD2 H 0.22 0.05 . - 1533 177 LEU CD1 C 22.87 0.5 . - 1534 177 LEU CD2 C 25.21 0.5 . - 1535 177 LEU C C 175.94 0.5 . - 1536 178 MET N N 108.74 0.5 . - 1537 178 MET HA H 4.17 0.05 . - 1538 178 MET CA C 57.62 0.5 . - 1539 178 MET HB2 H 2.09 0.05 . - 1540 178 MET HB3 H 2.25 0.05 . - 1541 178 MET HG2 H 2.28 0.05 . - 1542 178 MET HG3 H 2.72 0.05 . - 1543 178 MET CG C 31.71 0.5 . - 1544 178 MET HE H 1.81 0.05 . - 1545 178 MET CE C 15.99 0.5 . - 1546 178 MET C C 178.79 0.5 . - 1547 179 THR H H 6.98 0.05 . - 1548 179 THR N N 114.91 0.5 . - 1549 179 THR CA C 66.43 0.5 . - 1550 179 THR HB H 3.67 0.05 . - 1551 179 THR CB C 69.50 0.5 . - 1552 179 THR HG2 H 0.58 0.05 . - 1553 179 THR CG2 C 20.39 0.5 . - 1554 180 ALA H H 7.55 0.05 . - 1555 180 ALA N N 120.01 0.5 . - 1556 180 ALA HA H 4.01 0.05 . - 1557 180 ALA CA C 57.07 0.5 . - 1558 180 ALA HB H 1.39 0.05 . - 1559 180 ALA CB C 16.30 0.5 . - 1560 180 ALA C C 175.02 0.5 . - 1561 181 PRO HA H 4.35 0.05 . - 1562 181 PRO CA C 65.80 0.5 . - 1563 181 PRO HB2 H 1.09 0.05 . - 1564 181 PRO HB3 H 1.94 0.05 . - 1565 181 PRO CB C 31.01 0.5 . - 1566 181 PRO HG2 H 1.59 0.05 . - 1567 181 PRO HG3 H 1.63 0.05 . - 1568 181 PRO CG C 28.69 0.5 . - 1569 181 PRO HD3 H 3.66 0.05 . - 1570 181 PRO HD2 H 3.79 0.05 . - 1571 181 PRO CD C 51.00 0.5 . - 1572 181 PRO C C 173.67 0.5 . - 1573 182 LEU N N 110.23 0.5 . - 1574 182 LEU HA H 4.36 0.05 . - 1575 182 LEU CA C 54.43 0.5 . - 1576 182 LEU HB2 H 1.47 0.05 . - 1577 182 LEU HB3 H 1.78 0.05 . - 1578 182 LEU CB C 43.09 0.5 . - 1579 182 LEU HG H 1.99 0.05 . - 1580 182 LEU CG C 29.46 0.5 . - 1581 182 LEU HD1 H 0.91 0.05 . - 1582 182 LEU HD2 H 0.82 0.05 . - 1583 182 LEU CD1 C 24.77 0.5 . - 1584 182 LEU CD2 C 26.41 0.5 . - 1585 182 LEU C C 178.37 0.5 . - 1586 183 ALA N N 125.43 0.5 . - 1587 183 ALA CA C 50.97 0.5 . - 1588 183 ALA HB H 1.59 0.05 . - 1589 183 ALA CB C 17.94 0.5 . - 1590 184 PRO HA H 4.33 0.05 . - 1591 184 PRO CA C 64.43 0.5 . - 1592 184 PRO HB2 H 2.06 0.05 . - 1593 184 PRO HB3 H 2.35 0.05 . - 1594 184 PRO CB C 32.29 0.5 . - 1595 184 PRO HG2 H 1.54 0.05 . - 1596 184 PRO HG3 H 2.25 0.05 . - 1597 184 PRO CG C 27.84 0.5 . - 1598 184 PRO HD3 H 3.65 0.05 . - 1599 184 PRO HD2 H 3.75 0.05 . - 1600 184 PRO CD C 48.76 0.5 . - 1601 184 PRO C C 177.72 0.5 . - 1602 185 GLU H H 7.83 0.05 . - 1603 185 GLU N N 116.39 0.5 . - 1604 185 GLU HA H 4.61 0.05 . - 1605 185 GLU CA C 53.76 0.5 . - 1606 185 GLU HB2 H 1.92 0.05 . - 1607 185 GLU HB3 H 2.09 0.05 . - 1608 185 GLU CB C 31.05 0.5 . - 1609 185 GLU HG2 H 2.15 0.05 . - 1610 185 GLU HG3 H 2.39 0.05 . - 1611 185 GLU CG C 36.23 0.5 . - 1612 185 GLU C C 174.45 0.5 . - 1613 186 ASP H H 8.26 0.05 . - 1614 186 ASP N N 119.58 0.5 . - 1615 186 ASP HA H 4.75 0.05 . - 1616 186 ASP CA C 54.84 0.5 . - 1617 186 ASP HB2 H 2.46 0.05 . - 1618 186 ASP HB3 H 2.77 0.05 . - 1619 186 ASP CB C 40.81 0.5 . - 1620 186 ASP C C 176.96 0.5 . - 1621 187 THR H H 8.96 0.05 . - 1622 187 THR N N 120.99 0.5 . - 1623 187 THR CA C 62.84 0.5 . - 1624 187 THR HB H 3.74 0.05 . - 1625 187 THR CB C 70.20 0.5 . - 1626 187 THR HG2 H 1.13 0.05 . - 1627 187 THR CG2 C 21.76 0.5 . - 1628 187 THR C C 173.15 0.5 . - 1629 188 VAL H H 8.47 0.05 . - 1630 188 VAL HA H 4.75 0.05 . - 1631 188 VAL CA C 61.49 0.5 . - 1632 188 VAL HB H 2.17 0.05 . - 1633 188 VAL CB C 33.31 0.5 . - 1634 188 VAL HG1 H 0.77 0.05 . - 1635 188 VAL HG2 H 0.92 0.05 . - 1636 188 VAL CG1 C 21.27 0.5 . - 1637 188 VAL CG2 C 20.37 0.5 . - 1638 188 VAL C C 175.25 0.5 . - 1639 189 ILE H H 9.27 0.05 . - 1640 189 ILE N N 128.01 0.5 . - 1641 189 ILE HA H 5.04 0.05 . - 1642 189 ILE CA C 59.35 0.5 . - 1643 189 ILE HB H 1.95 0.05 . - 1644 189 ILE CB C 40.26 0.5 . - 1645 189 ILE HG12 H 1.19 0.05 . - 1646 189 ILE HG13 H 1.19 0.05 . - 1647 189 ILE HG2 H 0.75 0.05 . - 1648 189 ILE CG1 C 27.35 0.5 . - 1649 189 ILE CG2 C 17.51 0.5 . - 1650 189 ILE HD1 H 0.77 0.05 . - 1651 189 ILE CD1 C 14.80 0.5 . - 1652 189 ILE C C 175.26 0.5 . - 1653 190 ARG H H 9.03 0.05 . - 1654 190 ARG N N 128.32 0.5 . - 1655 190 ARG HA H 4.78 0.05 . - 1656 190 ARG CA C 55.90 0.5 . - 1657 190 ARG HB2 H 1.82 0.05 . - 1658 190 ARG HB3 H 2.04 0.05 . - 1659 190 ARG CB C 31.65 0.5 . - 1660 190 ARG HG2 H 1.45 0.05 . - 1661 190 ARG HG3 H 1.45 0.05 . - 1662 190 ARG CG C 28.53 0.5 . - 1663 190 ARG CD C 43.52 0.5 . - 1664 190 ARG C C 174.62 0.5 . - 1665 191 ILE H H 8.36 0.05 . - 1666 191 ILE N N 123.92 0.5 . - 1667 191 ILE HA H 4.75 0.05 . - 1668 191 ILE CA C 58.09 0.5 . - 1669 191 ILE HB H 2.36 0.05 . - 1670 191 ILE CB C 36.11 0.5 . - 1671 191 ILE CG1 C 27.06 0.5 . - 1672 191 ILE CG2 C 18.22 0.5 . - 1673 191 ILE HD1 H 0.72 0.05 . - 1674 191 ILE CD1 C 10.86 0.5 . - 1675 191 ILE C C 176.67 0.5 . - 1676 192 LYS H H 8.75 0.05 . - 1677 192 LYS N N 128.54 0.5 . - 1678 192 LYS HA H 4.58 0.05 . - 1679 192 LYS CA C 55.30 0.5 . - 1680 192 LYS HB2 H 1.73 0.05 . - 1681 192 LYS HB3 H 1.85 0.05 . - 1682 192 LYS CB C 32.37 0.5 . - 1683 192 LYS HG2 H 1.39 0.05 . - 1684 192 LYS HG3 H 1.39 0.05 . - 1685 192 LYS CG C 24.53 0.5 . - 1686 192 LYS HD2 H 1.65 0.05 . - 1687 192 LYS HD3 H 1.65 0.05 . - 1688 192 LYS CD C 28.53 0.5 . - 1689 192 LYS HE2 H 2.88 0.05 . - 1690 192 LYS HE3 H 2.88 0.05 . - 1691 192 LYS CE C 42.32 0.5 . - 1692 192 LYS C C 176.47 0.5 . - 1693 193 GLY H H 8.61 0.05 . - 1694 193 GLY N N 115.11 0.5 . - 1695 193 GLY HA2 H 4.23 0.05 . - 1696 193 GLY HA3 H 0.75 0.05 . - 1697 193 GLY CA C 44.44 0.5 . - 1698 193 GLY C C 172.37 0.5 . - 1699 194 ASP H H 8.17 0.05 . - 1700 194 ASP N N 119.42 0.5 . - 1701 194 ASP HA H 4.52 0.05 . - 1702 194 ASP CA C 54.29 0.5 . - 1703 194 ASP HB2 H 2.45 0.05 . - 1704 194 ASP HB3 H 2.45 0.05 . - 1705 194 ASP C C 175.99 0.5 . - 1706 195 LEU H H 8.48 0.05 . - 1707 195 LEU N N 124.12 0.5 . - 1708 195 LEU HA H 4.55 0.05 . - 1709 195 LEU CA C 54.62 0.5 . - 1710 195 LEU HB2 H 1.84 0.05 . - 1711 195 LEU HB3 H 2.12 0.05 . - 1712 195 LEU CB C 42.56 0.5 . - 1713 195 LEU HG H 1.91 0.05 . - 1714 195 LEU CG C 27.45 0.5 . - 1715 195 LEU HD1 H 1.19 0.05 . - 1716 195 LEU HD2 H 1.15 0.05 . - 1717 195 LEU CD1 C 26.16 0.5 . - 1718 195 LEU CD2 C 26.16 0.5 . - 1719 196 VAL H H 7.83 0.05 . - 1720 196 VAL N N 123.10 0.5 . - 1721 196 VAL CA C 63.31 0.5 . - 1722 196 VAL HB H 2.39 0.05 . - 1723 196 VAL CB C 32.31 0.5 . - 1724 196 VAL HG1 H 1.06 0.05 . - 1725 196 VAL HG2 H 1.19 0.05 . - 1726 196 VAL CG1 C 21.59 0.5 . - 1727 196 VAL CG2 C 21.29 0.5 . - 1728 196 VAL C C 175.94 0.5 . - 1729 197 SER H H 7.84 0.05 . - 1730 197 SER N N 112.64 0.5 . - 1731 197 SER HA H 4.42 0.05 . - 1732 197 SER CA C 56.57 0.5 . - 1733 197 SER HB2 H 3.77 0.05 . - 1734 197 SER HB3 H 3.86 0.05 . - 1735 197 SER CB C 62.90 0.5 . - 1736 197 SER C C 175.09 0.5 . - 1737 198 LYS H H 8.21 0.05 . - 1738 198 LYS N N 121.50 0.5 . - 1739 198 LYS HA H 4.38 0.05 . - 1740 198 LYS CA C 55.55 0.5 . - 1741 198 LYS HB2 H 1.62 0.05 . - 1742 198 LYS HB3 H 2.31 0.05 . - 1743 198 LYS CB C 28.50 0.5 . - 1744 198 LYS HG2 H 1.62 0.05 . - 1745 198 LYS HG3 H 1.62 0.05 . - 1746 198 LYS CG C 24.53 0.5 . - 1747 198 LYS HD2 H 1.79 0.05 . - 1748 198 LYS HD3 H 1.79 0.05 . - 1749 198 LYS CD C 27.25 0.5 . - 1750 198 LYS HE2 H 3.19 0.05 . - 1751 198 LYS HE3 H 3.19 0.05 . - 1752 198 LYS CE C 43.40 0.5 . - 1753 199 PRO HA H 4.39 0.05 . - 1754 199 PRO CA C 66.55 0.5 . - 1755 199 PRO HB2 H 2.37 0.05 . - 1756 199 PRO HB3 H 2.37 0.05 . - 1757 199 PRO CB C 31.06 0.5 . - 1758 199 PRO HG2 H 2.28 0.05 . - 1759 199 PRO HG3 H 2.28 0.05 . - 1760 199 PRO CG C 28.47 0.5 . - 1761 199 PRO HD3 H 3.54 0.05 . - 1762 199 PRO HD2 H 3.67 0.05 . - 1763 199 PRO CD C 50.25 0.5 . - 1764 199 PRO C C 178.92 0.5 . - 1765 200 TYR N N 115.57 0.5 . - 1766 200 TYR HA H 4.17 0.05 . - 1767 200 TYR CA C 60.76 0.5 . - 1768 200 TYR HB2 H 2.41 0.05 . - 1769 200 TYR HB3 H 3.13 0.05 . - 1770 200 TYR CB C 38.45 0.5 . - 1771 200 TYR C C 179.35 0.5 . - 1772 201 ILE H H 7.82 0.05 . - 1773 201 ILE N N 121.90 0.5 . - 1774 201 ILE HA H 3.74 0.05 . - 1775 201 ILE HB H 1.88 0.05 . - 1776 201 ILE CB C 35.95 0.5 . - 1777 201 ILE HG12 H 0.91 0.05 . - 1778 201 ILE HG13 H 0.91 0.05 . - 1779 201 ILE HG2 H 0.91 0.05 . - 1780 201 ILE CG1 C 29.25 0.5 . - 1781 201 ILE CG2 C 18.25 0.5 . - 1782 201 ILE HD1 H 0.93 0.05 . - 1783 201 ILE C C 177.60 0.5 . - 1784 202 ASP H H 8.47 0.05 . - 1785 202 ASP N N 121.85 0.5 . - 1786 202 ASP HA H 4.71 0.05 . - 1787 202 ASP CA C 58.27 0.5 . - 1788 202 ASP HB2 H 2.68 0.05 . - 1789 202 ASP HB3 H 2.93 0.05 . - 1790 202 ASP CB C 39.96 0.5 . - 1791 202 ASP C C 178.77 0.5 . - 1792 203 ILE H H 7.64 0.05 . - 1793 203 ILE N N 119.04 0.5 . - 1794 203 ILE HA H 3.82 0.05 . - 1795 203 ILE CA C 64.83 0.5 . - 1796 203 ILE HB H 1.88 0.05 . - 1797 203 ILE CB C 38.00 0.5 . - 1798 203 ILE HG12 H 1.46 0.05 . - 1799 203 ILE HG13 H 1.46 0.05 . - 1800 203 ILE HG2 H 1.46 0.05 . - 1801 203 ILE CG1 C 28.99 0.5 . - 1802 203 ILE CG2 C 17.03 0.5 . - 1803 203 ILE HD1 H 0.89 0.05 . - 1804 203 ILE CD1 C 11.72 0.5 . - 1805 203 ILE C C 179.21 0.5 . - 1806 204 THR H H 7.38 0.05 . - 1807 204 THR N N 118.90 0.5 . - 1808 204 THR CA C 67.81 0.5 . - 1809 204 THR HB H 4.02 0.05 . - 1810 204 THR CB C 71.79 0.5 . - 1811 204 THR HG2 H 1.18 0.05 . - 1812 204 THR CG2 C 21.94 0.5 . - 1813 204 THR C C 175.43 0.5 . - 1814 205 LEU H H 8.91 0.05 . - 1815 205 LEU N N 121.68 0.5 . - 1816 205 LEU HA H 4.27 0.05 . - 1817 205 LEU CA C 58.47 0.5 . - 1818 205 LEU HB2 H 2.02 0.05 . - 1819 205 LEU HB3 H 2.06 0.05 . - 1820 205 LEU CB C 40.66 0.5 . - 1821 205 LEU HG H 1.52 0.05 . - 1822 205 LEU CG C 27.06 0.5 . - 1823 205 LEU HD1 H 0.99 0.05 . - 1824 205 LEU HD2 H 0.93 0.05 . - 1825 205 LEU CD1 C 25.52 0.5 . - 1826 205 LEU CD2 C 25.52 0.5 . - 1827 205 LEU C C 180.52 0.5 . - 1828 206 ASN H H 8.46 0.05 . - 1829 206 ASN N N 119.34 0.5 . - 1830 206 ASN HA H 4.61 0.05 . - 1831 206 ASN CA C 56.00 0.5 . - 1832 206 ASN HB2 H 2.95 0.05 . - 1833 206 ASN HB3 H 2.95 0.05 . - 1834 206 ASN CB C 38.32 0.5 . - 1835 206 ASN C C 177.84 0.5 . - 1836 207 LEU H H 7.96 0.05 . - 1837 207 LEU N N 125.01 0.5 . - 1838 207 LEU HA H 4.33 0.05 . - 1839 207 LEU CA C 59.09 0.5 . - 1840 207 LEU HB2 H 2.05 0.05 . - 1841 207 LEU HB3 H 2.05 0.05 . - 1842 207 LEU CB C 41.75 0.5 . - 1843 207 LEU HG H 2.07 0.05 . - 1844 207 LEU CG C 32.23 0.5 . - 1845 207 LEU HD1 H 0.62 0.05 . - 1846 207 LEU HD2 H 0.77 0.05 . - 1847 207 LEU CD1 C 23.87 0.5 . - 1848 207 LEU CD2 C 23.65 0.5 . - 1849 207 LEU C C 178.71 0.5 . - 1850 208 MET H H 8.53 0.05 . - 1851 208 MET N N 117.87 0.5 . - 1852 208 MET CA C 60.86 0.5 . - 1853 208 MET HB2 H 1.93 0.05 . - 1854 208 MET HB3 H 2.13 0.05 . - 1855 208 MET CB C 33.90 0.5 . - 1856 208 MET HG2 H 2.42 0.05 . - 1857 208 MET HG3 H 2.42 0.05 . - 1858 208 MET CG C 31.13 0.5 . - 1859 208 MET CE C 16.43 0.5 . - 1860 208 MET C C 178.23 0.5 . - 1861 209 LYS H H 8.17 0.05 . - 1862 209 LYS N N 118.93 0.5 . - 1863 209 LYS HA H 4.26 0.05 . - 1864 209 LYS CA C 59.46 0.5 . - 1865 209 LYS HB2 H 2.02 0.05 . - 1866 209 LYS HB3 H 2.07 0.05 . - 1867 209 LYS CB C 32.34 0.5 . - 1868 209 LYS HG2 H 1.54 0.05 . - 1869 209 LYS HG3 H 1.54 0.05 . - 1870 209 LYS CG C 25.34 0.5 . - 1871 209 LYS HD2 H 1.79 0.05 . - 1872 209 LYS HD3 H 1.79 0.05 . - 1873 209 LYS CD C 29.90 0.5 . - 1874 209 LYS HE2 H 3.04 0.05 . - 1875 209 LYS HE3 H 3.04 0.05 . - 1876 209 LYS C C 181.75 0.5 . - 1877 210 THR H H 8.45 0.05 . - 1878 210 THR HA H 4.04 0.05 . - 1879 210 THR CA C 67.37 0.5 . - 1880 210 THR HB H 4.75 0.05 . - 1881 210 THR CB C 68.82 0.5 . - 1882 210 THR HG2 H 1.19 0.05 . - 1883 210 THR CG2 C 21.65 0.5 . - 1884 210 THR C C 175.71 0.5 . - 1885 211 PHE H H 7.71 0.05 . - 1886 211 PHE N N 119.18 0.5 . - 1887 211 PHE HA H 4.64 0.05 . - 1888 211 PHE CA C 59.46 0.5 . - 1889 211 PHE CB C 39.24 0.5 . - 1890 211 PHE C C 174.81 0.5 . - 1891 212 GLY H H 7.96 0.05 . - 1892 212 GLY N N 106.15 0.5 . - 1893 212 GLY HA2 H 4.33 0.05 . - 1894 212 GLY HA3 H 0.92 0.05 . - 1895 212 GLY C C 174.62 0.5 . - 1896 213 VAL H H 8.39 0.05 . - 1897 213 VAL N N 122.29 0.5 . - 1898 213 VAL HA H 4.37 0.05 . - 1899 213 VAL CA C 62.07 0.5 . - 1900 213 VAL HB H 1.68 0.05 . - 1901 213 VAL CB C 35.22 0.5 . - 1902 213 VAL HG1 H 0.55 0.05 . - 1903 213 VAL HG2 H 0.55 0.05 . - 1904 213 VAL CG1 C 21.34 0.5 . - 1905 213 VAL CG2 C 53.98 0.5 . - 1906 213 VAL C C 173.98 0.5 . - 1907 214 GLU H H 8.72 0.05 . - 1908 214 GLU N N 126.02 0.5 . - 1909 214 GLU HA H 4.63 0.05 . - 1910 214 GLU CA C 54.61 0.5 . - 1911 214 GLU HB2 H 2.39 0.05 . - 1912 214 GLU HB3 H 2.39 0.05 . - 1913 214 GLU HG2 H 2.14 0.05 . - 1914 214 GLU HG3 H 2.27 0.05 . - 1915 214 GLU CG C 36.70 0.5 . - 1916 214 GLU C C 175.41 0.5 . - 1917 215 ILE H H 8.34 0.05 . - 1918 215 ILE N N 119.97 0.5 . - 1919 215 ILE HA H 4.58 0.05 . - 1920 215 ILE CA C 59.09 0.5 . - 1921 215 ILE HB H 1.94 0.05 . - 1922 215 ILE CB C 40.81 0.5 . - 1923 215 ILE HG12 H 1.23 0.05 . - 1924 215 ILE HG13 H 1.23 0.05 . - 1925 215 ILE HG2 H 0.84 0.05 . - 1926 215 ILE CG1 C 26.85 0.5 . - 1927 215 ILE CG2 C 18.76 0.5 . - 1928 215 ILE HD1 H 0.77 0.05 . - 1929 215 ILE CD1 C 14.95 0.5 . - 1930 215 ILE C C 174.26 0.5 . - 1931 216 GLU N N 124.33 0.5 . - 1932 216 GLU HA H 4.52 0.05 . - 1933 216 GLU CA C 55.70 0.5 . - 1934 216 GLU HB2 H 2.16 0.05 . - 1935 216 GLU HB3 H 2.16 0.05 . - 1936 216 GLU CB C 30.61 0.5 . - 1937 216 GLU HG2 H 2.23 0.05 . - 1938 216 GLU HG3 H 2.23 0.05 . - 1939 216 GLU CG C 35.97 0.5 . - 1940 216 GLU C C 174.13 0.5 . - 1941 217 ASN H H 8.83 0.05 . - 1942 217 ASN N N 126.17 0.5 . - 1943 217 ASN HA H 4.48 0.05 . - 1944 217 ASN CA C 51.56 0.5 . - 1945 217 ASN HB2 H 2.89 0.05 . - 1946 217 ASN HB3 H 2.92 0.05 . - 1947 217 ASN CB C 38.80 0.5 . - 1948 217 ASN C C 175.39 0.5 . - 1949 218 GLN H H 8.39 0.05 . - 1950 218 GLN N N 124.97 0.5 . - 1951 218 GLN HA H 4.31 0.05 . - 1952 218 GLN CA C 54.13 0.5 . - 1953 218 GLN HB2 H 2.08 0.05 . - 1954 218 GLN HB3 H 2.08 0.05 . - 1955 218 GLN CB C 26.07 0.5 . - 1956 218 GLN HG2 H 2.08 0.05 . - 1957 218 GLN HG3 H 2.08 0.05 . - 1958 218 GLN CG C 32.59 0.5 . - 1959 218 GLN C C 175.24 0.5 . - 1960 219 HIS H H 7.93 0.05 . - 1961 219 HIS N N 120.62 0.5 . - 1962 219 HIS HA H 4.12 0.05 . - 1963 219 HIS CA C 58.05 0.5 . - 1964 219 HIS HB2 H 3.08 0.05 . - 1965 219 HIS HB3 H 3.28 0.05 . - 1966 219 HIS CB C 28.77 0.5 . - 1967 219 HIS C C 173.90 0.5 . - 1968 220 TYR H H 8.45 0.05 . - 1969 220 TYR N N 111.15 0.5 . - 1970 220 TYR HA H 4.69 0.05 . - 1971 220 TYR CA C 60.39 0.5 . - 1972 220 TYR HB2 H 3.37 0.05 . - 1973 220 TYR HB3 H 3.37 0.05 . - 1974 220 TYR CB C 35.22 0.5 . - 1975 220 TYR C C 173.72 0.5 . - 1976 221 GLN H H 8.17 0.05 . - 1977 221 GLN N N 116.47 0.5 . - 1978 221 GLN HA H 4.59 0.05 . - 1979 221 GLN CA C 55.60 0.5 . - 1980 221 GLN HB2 H 2.02 0.05 . - 1981 221 GLN HB3 H 2.19 0.05 . - 1982 221 GLN CB C 31.05 0.5 . - 1983 221 GLN HG2 H 2.49 0.05 . - 1984 221 GLN HG3 H 2.56 0.05 . - 1985 221 GLN CG C 34.35 0.5 . - 1986 221 GLN C C 176.11 0.5 . - 1987 222 GLN H H 7.02 0.05 . - 1988 222 GLN N N 115.91 0.5 . - 1989 222 GLN HA H 5.27 0.05 . - 1990 222 GLN CA C 54.73 0.5 . - 1991 222 GLN HB2 H 1.97 0.05 . - 1992 222 GLN HB3 H 1.97 0.05 . - 1993 222 GLN CB C 31.82 0.5 . - 1994 222 GLN HG2 H 2.08 0.05 . - 1995 222 GLN HG3 H 2.08 0.05 . - 1996 222 GLN CG C 35.22 0.5 . - 1997 223 PHE N N 122.08 0.5 . - 1998 223 PHE HA H 5.33 0.05 . - 1999 223 PHE CA C 55.73 0.5 . - 2000 223 PHE HB2 H 2.57 0.05 . - 2001 223 PHE HB3 H 2.75 0.05 . - 2002 223 PHE CB C 41.16 0.5 . - 2003 223 PHE C C 174.35 0.5 . - 2004 224 VAL H H 9.04 0.05 . - 2005 224 VAL N N 124.11 0.5 . - 2006 224 VAL HA H 4.43 0.05 . - 2007 224 VAL CA C 63.12 0.5 . - 2008 224 VAL HB H 2.13 0.05 . - 2009 224 VAL HG1 H 0.84 0.05 . - 2010 224 VAL HG2 H 0.84 0.05 . - 2011 224 VAL CG1 C 20.67 0.5 . - 2012 224 VAL CG2 C 20.67 0.5 . - 2013 224 VAL C C 174.97 0.5 . - 2014 225 VAL H H 9.36 0.05 . - 2015 225 VAL N N 130.57 0.5 . - 2016 225 VAL HA H 4.15 0.05 . - 2017 225 VAL CA C 60.95 0.5 . - 2018 225 VAL HB H 2.29 0.05 . - 2019 225 VAL CB C 33.33 0.5 . - 2020 225 VAL HG1 H 0.75 0.05 . - 2021 225 VAL HG2 H 0.69 0.05 . - 2022 225 VAL CG1 C 19.55 0.5 . - 2023 225 VAL CG2 C 19.55 0.5 . - 2024 225 VAL C C 174.13 0.5 . - 2025 226 LYS H H 8.12 0.05 . - 2026 226 LYS N N 126.70 0.5 . - 2027 226 LYS HA H 4.38 0.05 . - 2028 226 LYS HB2 H 1.72 0.05 . - 2029 226 LYS HB3 H 1.83 0.05 . - 2030 226 LYS CB C 31.66 0.5 . - 2031 226 LYS HG2 H 1.56 0.05 . - 2032 226 LYS HG3 H 1.56 0.05 . - 2033 226 LYS CG C 24.22 0.5 . - 2034 226 LYS CD C 28.19 0.5 . - 2035 226 LYS CE C 41.96 0.5 . - 2036 226 LYS C C 177.16 0.5 . - 2037 227 GLY H H 8.97 0.05 . - 2038 227 GLY N N 110.61 0.5 . - 2039 227 GLY HA2 H 4.35 0.05 . - 2040 227 GLY HA3 H 0.75 0.05 . - 2041 227 GLY CA C 44.19 0.5 . - 2042 227 GLY C C 175.89 0.5 . - 2043 228 GLY H H 8.77 0.05 . - 2044 228 GLY N N 105.24 0.5 . - 2045 228 GLY HA2 H 3.92 0.05 . - 2046 228 GLY HA3 H 0.77 0.05 . - 2047 228 GLY CA C 46.31 0.5 . - 2048 229 GLN H H 8.58 0.05 . - 2049 229 GLN N N 117.90 0.5 . - 2050 229 GLN HA H 4.44 0.05 . - 2051 229 GLN CA C 55.61 0.5 . - 2052 229 GLN HB2 H 1.99 0.05 . - 2053 229 GLN HB3 H 1.99 0.05 . - 2054 229 GLN CB C 31.39 0.5 . - 2055 229 GLN CG C 35.22 0.5 . - 2056 229 GLN C C 173.82 0.5 . - 2057 230 SER H H 7.78 0.05 . - 2058 230 SER N N 111.02 0.5 . - 2059 230 SER HA H 4.48 0.05 . - 2060 230 SER CA C 56.74 0.5 . - 2061 230 SER HB2 H 3.62 0.05 . - 2062 230 SER HB3 H 3.89 0.05 . - 2063 230 SER CB C 66.36 0.5 . - 2064 230 SER C C 173.23 0.5 . - 2065 231 TYR N N 121.34 0.5 . - 2066 231 TYR CA C 58.81 0.5 . - 2067 231 TYR HB2 H 2.45 0.05 . - 2068 231 TYR HB3 H 3.27 0.05 . - 2069 231 TYR CB C 39.36 0.5 . - 2070 231 TYR C C 176.13 0.5 . - 2071 232 GLN N N 121.28 0.5 . - 2072 232 GLN HA H 4.89 0.05 . - 2073 232 GLN CA C 53.49 0.5 . - 2074 232 GLN HB2 H 2.03 0.05 . - 2075 232 GLN HB3 H 2.39 0.05 . - 2076 232 GLN CB C 32.77 0.5 . - 2077 232 GLN HG2 H 2.51 0.05 . - 2078 232 GLN HG3 H 2.51 0.05 . - 2079 232 GLN CG C 33.46 0.5 . - 2080 232 GLN C C 175.15 0.5 . - 2081 233 SER N N 118.21 0.5 . - 2082 233 SER HA H 4.44 0.05 . - 2083 233 SER CA C 55.74 0.5 . - 2084 233 SER HB2 H 3.86 0.05 . - 2085 233 SER HB3 H 3.86 0.05 . - 2086 233 SER C C 175.21 0.5 . - 2087 234 PRO HA H 4.74 0.05 . - 2088 234 PRO CA C 62.72 0.5 . - 2089 234 PRO HB2 H 2.11 0.05 . - 2090 234 PRO HB3 H 2.37 0.05 . - 2091 234 PRO CB C 31.29 0.5 . - 2092 234 PRO HG2 H 2.15 0.05 . - 2093 234 PRO HG3 H 2.15 0.05 . - 2094 234 PRO CG C 28.66 0.5 . - 2095 234 PRO HD3 H 3.74 0.05 . - 2096 234 PRO HD2 H 3.87 0.05 . - 2097 234 PRO CD C 49.02 0.5 . - 2098 234 PRO C C 175.92 0.5 . - 2099 235 GLY N N 113.74 0.5 . - 2100 235 GLY HA2 H 4.49 0.05 . - 2101 235 GLY HA3 H 0.49 0.05 . - 2102 235 GLY CA C 46.46 0.5 . - 2103 236 THR H H 7.96 0.05 . - 2104 236 THR N N 120.07 0.5 . - 2105 236 THR HA H 5.27 0.05 . - 2106 236 THR CA C 61.40 0.5 . - 2107 236 THR HB H 3.98 0.05 . - 2108 236 THR CB C 70.95 0.5 . - 2109 236 THR HG2 H 1.09 0.05 . - 2110 236 THR CG2 C 21.44 0.5 . - 2111 236 THR C C 172.94 0.5 . - 2112 237 TYR H H 9.15 0.05 . - 2113 237 TYR N N 126.94 0.5 . - 2114 237 TYR HA H 6.02 0.05 . - 2115 237 TYR CA C 58.11 0.5 . - 2116 237 TYR HB2 H 2.45 0.05 . - 2117 237 TYR HB3 H 2.45 0.05 . - 2118 237 TYR CB C 41.56 0.5 . - 2119 237 TYR C C 171.71 0.5 . - 2120 238 LEU H H 7.53 0.05 . - 2121 238 LEU N N 131.52 0.5 . - 2122 238 LEU HA H 4.36 0.05 . - 2123 238 LEU CA C 54.35 0.5 . - 2124 238 LEU HB2 H 1.11 0.05 . - 2125 238 LEU HB3 H 1.36 0.05 . - 2126 238 LEU CB C 42.33 0.5 . - 2127 238 LEU HG H 1.19 0.05 . - 2128 238 LEU HD1 H 0.67 0.05 . - 2129 238 LEU HD2 H 0.87 0.05 . - 2130 238 LEU CD1 C 25.14 0.5 . - 2131 238 LEU CD2 C 23.53 0.5 . - 2132 238 LEU C C 174.69 0.5 . - 2133 239 VAL H H 8.34 0.05 . - 2134 239 VAL HA H 3.56 0.05 . - 2135 239 VAL CA C 64.03 0.5 . - 2136 239 VAL HB H 2.21 0.05 . - 2137 239 VAL CB C 31.82 0.5 . - 2138 239 VAL HG1 H 1.05 0.05 . - 2139 239 VAL HG2 H 0.98 0.05 . - 2140 239 VAL CG1 C 22.59 0.5 . - 2141 239 VAL CG2 C 22.59 0.5 . - 2142 239 VAL C C 174.57 0.5 . - 2143 240 GLU H H 7.52 0.05 . - 2144 240 GLU N N 130.40 0.5 . - 2145 240 GLU HA H 4.09 0.05 . - 2146 240 GLU CA C 58.13 0.5 . - 2147 240 GLU HB2 H 1.82 0.05 . - 2148 240 GLU HB3 H 1.99 0.05 . - 2149 240 GLU CB C 31.13 0.5 . - 2150 240 GLU HG2 H 2.13 0.05 . - 2151 240 GLU HG3 H 2.13 0.05 . - 2152 240 GLU C C 181.10 0.5 . - - stop_ - -save_ - diff --git a/train_model/shifts/bmr4875.str.corr b/train_model/shifts/bmr4875.str.corr deleted file mode 100644 index 32afac8..0000000 --- a/train_model/shifts/bmr4875.str.corr +++ /dev/null @@ -1,1036 +0,0 @@ -data_4875 - -#Corrected using PDB structure: 2FI5I -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 8 P HA 3.56 4.36 -# 9 P HA 4.41 3.66 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.04 N/A N/A N/A N/A -0.25 -# -#bmr4875.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr4875.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.05 N/A N/A N/A N/A +/-0.12 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.862 N/A N/A N/A N/A 0.720 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.179 N/A N/A N/A N/A 0.412 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -1H NMR Analysis of the partly-folded non-native two-disulphide intermediates -(30-51, 5-14) and (30-51, 5-38) in the folding pathway of bovine pancreatic -trypsin inhibitor -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 "van Mierlo" Carlo P.M. . - 2 Kemmink Johan . . - 3 Neuhaus David . . - 4 Darby Nigel J. . - 5 Creighton Thomas E. . - - stop_ - - _BMRB_accession_number 4875 - _BMRB_flat_file_name bmr4875.str - _Entry_type new - _Submission_date 2000-10-23 - _Accession_date 2000-10-23 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 326 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2002-08-12 update BMRB "Modify the saveframe name." - 2000-11-29 original author "Original release." - - stop_ - - loop_ - _Related_BMRB_accession_number - _Relationship - - 2169 "(5-55)Ser BPTI folding intermediate" - 4855 "(14-38, 30-51)Ser BPTI folding intermediate" - 4868 "BPTI-R52" - 4873 "(30-51)Ser BPTI folding intermediate" - 4877 "(30-51, 5-38)Ser BPTI folding intermediate" - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -1H NMR Analysis of the partly-folded non-native two-disulphide intermediates -(30-51, 5-14) and (30-51, 5-38) in the folding pathway of bovine pancreatic -trypsin inhibitor -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code 94118338 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 "van Mierlo" Carlo P.M. . - 2 Kemmink Johan . . - 3 Neuhaus David . . - 4 Darby Nigel J. . - 5 Creighton Thomas E. . - - stop_ - - _Journal_abbreviation "J. Mol. Biol." - _Journal_volume 235 - _Page_first 1044 - _Page_last 1061 - _Year 1994 - - loop_ - _Keyword - - NMR - "disulphide bonds" - "bovine pancreatic trypsin inhibitor (BPTI)" - "protein folding" - "folding intermediate" - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_(30-51_5-14)Ser_BPTI_folding_intermediate - _Saveframe_category molecular_system - - _Mol_system_name "(30-51, 5-14)Ser BPTI folding intermediate" - _Abbreviation_common "(30-51, 5-14)Ser BPTI folding intermediate" - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - "(30-51, 5-14) BPTI" $(30-51_5-14)_BPTI - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state "all disulfide bound" - - loop_ - _Biological_function - - -; -The species discussed is a stable mimick of the (30-51, 5-14) folding -intermediate in BPTI folding" -; - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_(30-51_5-14)_BPTI - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "(30-51, 5-14)Ser BPTI folding intermediate" - _Name_variant . - _Abbreviation_common "(30-51, 5-14) BPTI" - _Mol_thiol_state "all disulfide bound" - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 58 - _Mol_residue_sequence -; -RPDFCLEPPYTGPCKARIIR -YFYNAKAGLCQTFVYGGSRA -KRNNFKSAEDCRRTSGGA -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 ARG 2 PRO 3 ASP 4 PHE 5 CYS - 6 LEU 7 GLU 8 PRO 9 PRO 10 TYR - 11 THR 12 GLY 13 PRO 14 CYS 15 LYS - 16 ALA 17 ARG 18 ILE 19 ILE 20 ARG - 21 TYR 22 PHE 23 TYR 24 ASN 25 ALA - 26 LYS 27 ALA 28 GLY 29 LEU 30 CYS - 31 GLN 32 THR 33 PHE 34 VAL 35 TYR - 36 GLY 37 GLY 38 SER 39 ARG 40 ALA - 41 LYS 42 ARG 43 ASN 44 ASN 45 PHE - 46 LYS 47 SER 48 ALA 49 GLU 50 ASP - 51 CYS 52 ARG 53 ARG 54 THR 55 SER - 56 GLY 57 GLY 58 ALA - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2002-08-18 - -save_ - - - ######################################## - # Molecular bond linkage definitions # - ######################################## - -save_crosslink_bonds - _Saveframe_category crosslink_bonds - - - loop_ - _Bond_order - _Bond_type - _Atom_one_mol_system_component_name - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_atom_name - _Atom_two_mol_system_component_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_atom_name - - single disulfide "(30-51, 5-14) BPTI" 5 CYS SG "(30-51, 5-14) BPTI" 14 CYS SG - single disulfide "(30-51, 5-14) BPTI" 30 CYS SG "(30-51, 5-14) BPTI" 51 CYS SG - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $(30-51_5-14)_BPTI cow 9913 Eukaryota Metazoa Bos taurus - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - _Details - - $(30-51_5-14)_BPTI 'recombinant technology' "E. coli" "Escherichia coli" . . . -; - -See: Darby et al. (1991) FEBS Letters, 279, 61-64; -Darby and Creighton (1993) J. Mol. Biol. 232, 873 - 896; -van Mierlo et al. (1993) J. Mol. Biol. 229, 1125 - 1146. -; - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details -; - -no salt was added to the sample, -pH 4.6, the pH was adjusted by adding small amounts of NaOH -; - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Concentration_min_value - _Concentration_max_value - _Isotopic_labeling - - $(30-51_5-14)_BPTI . mM 1.5 3 . - H2O 90 % . . . - D2O 10 % . . . - - stop_ - -save_ - - -save_sample_2 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Concentration_min_value - _Concentration_max_value - _Isotopic_labeling - - $(30-51_5-14)_BPTI . mM 1.5 3 . - D2O 100 % . . . - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_UXNMR - _Saveframe_category software - - _Name UXNMR - - loop_ - _Task - - "data acquisition" - "data processing" - - stop_ - - _Details -; -Software versions as availabe in 1991 - 1992. -; - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model AMX - _Field_strength 500 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -DQF-COSY -DQ -NOESY -ROESY -TOCSY -; - _Details -; -DQ = double quantum coherence experiment -(Mareci and Freeman (1983) J. Magn. Reson. 51, 531 - 535; -Wagner and Zuiderweg (1983) Biochem. Biophys. Res. Commun. 113, 854 - 860). -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_Ex-cond_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 4.6 0.1 n/a - temperature 271 0.5 K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - TSP H 1 methyl ppm 0.00 internal direct . internal . . - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_CSR_1 - _Saveframe_category assigned_chemical_shifts - - _Details -; -The N-terminal part of the molecule is flexible. In addition, two major -species of the N-terminal part, referred to here as A and B, were apparant -from doubling of the proton resonances for residues 2 to 13. A population -ratio of approximately 37 % A: 63 % B is observed. Assignments for species -A are given here, for assignments of species B, see van Mierlo et al. -J. Mol. Biol. (1994) 235, 1044 - 1061. -The HE1, HE2 and HZ protons of Phe4 resonate between 7.20 - 7.40 ppm, -it was not possible to determine their exact resonance position due to -near coincidence of these resonances. -; - - loop_ - _Sample_label - - $sample_1 - $sample_2 - - stop_ - - _Sample_conditions_label $Ex-cond_1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name "(30-51, 5-14) BPTI" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 ARG HA H 4.42 0.01 1 - 2 1 ARG HB2 H 1.96 0.01 2 - 3 1 ARG HG2 H 1.70 0.01 1 - 4 1 ARG HG3 H 1.70 0.01 1 - 5 1 ARG HD2 H 3.20 0.01 1 - 6 1 ARG HD3 H 3.20 0.01 1 - 7 1 ARG HE H 7.34 0.01 1 - 8 2 PRO HA H 4.46 0.01 1 - 9 2 PRO HB2 H 1.70 0.01 4 - 10 2 PRO HB3 H 2.25 0.01 2 - 11 2 PRO HG2 H 1.98 0.01 1 - 12 2 PRO HG3 H 1.98 0.01 9 - 13 2 PRO HD2 H 3.59 0.01 2 - 14 2 PRO HD3 H 3.77 0.01 2 - 15 3 ASP H H 8.55 0.01 1 - 16 3 ASP HA H 4.51 0.01 1 - 17 3 ASP HB2 H 2.56 0.01 2 - 18 3 ASP HB3 H 2.67 0.01 2 - 19 4 PHE H H 8.36 0.01 1 - 20 4 PHE HA H 4.86 0.01 1 - 21 4 PHE HB2 H 2.99 0.01 2 - 22 4 PHE HB3 H 3.31 0.01 2 - 23 4 PHE HD1 H 7.27 0.01 1 - 24 4 PHE HD2 H 7.27 0.01 1 - 25 4 PHE HE1 H 7.20 0.01 3 - 26 4 PHE HE2 H 7.40 0.01 3 - 27 4 PHE HZ H 7.20 0.01 3 - 28 5 CYS H H 8.94 0.01 1 - 29 5 CYS HA H 4.86 0.01 9 - 30 5 CYS HB2 H 3.07 0.01 9 - 31 5 CYS HB3 H 3.60 0.01 9 - 32 6 LEU HA H 4.37 0.01 1 - 33 6 LEU HB2 H 1.74 0.01 1 - 34 6 LEU HB3 H 1.74 0.01 1 - 35 6 LEU HG H 1.74 0.01 1 - 36 6 LEU HD1 H 0.91 0.01 2 - 37 6 LEU HD2 H 0.98 0.01 2 - 38 7 GLU H H 7.61 0.01 1 - 39 7 GLU HA H 4.78 0.01 1 - 40 7 GLU HB2 H 1.84 0.01 2 - 41 7 GLU HB3 H 2.03 0.01 2 - 42 7 GLU HG2 H 2.19 0.01 1 - 43 7 GLU HG3 H 2.19 0.01 1 - 44 8 PRO HA H 3.60 0.01 9 - 45 8 PRO HB2 H 1.72 0.01 9 - 46 8 PRO HB3 H 2.01 0.01 9 - 47 9 PRO HA H 4.45 0.01 1 - 48 10 TYR H H 8.79 0.01 1 - 49 10 TYR HA H 4.22 0.01 1 - 50 10 TYR HB2 H 3.13 0.01 2 - 51 10 TYR HD1 H 7.10 0.01 1 - 52 10 TYR HD2 H 7.10 0.01 1 - 53 10 TYR HE1 H 6.70 0.01 1 - 54 10 TYR HE2 H 6.70 0.01 1 - 55 11 THR H H 7.84 0.01 1 - 56 11 THR HA H 4.46 0.01 1 - 57 11 THR HB H 4.52 0.01 1 - 58 11 THR HG2 H 1.32 0.01 1 - 59 12 GLY HA2 H 3.78 0.01 9 - 60 12 GLY HA3 H 4.30 0.01 9 - 61 13 PRO HA H 4.66 0.01 1 - 62 13 PRO HB2 H 2.08 0.01 2 - 63 13 PRO HB3 H 2.46 0.01 2 - 64 13 PRO HG2 H 1.95 0.01 2 - 65 13 PRO HD2 H 3.55 0.01 2 - 66 13 PRO HD3 H 3.62 0.01 2 - 67 14 CYS H H 9.29 0.01 1 - 68 14 CYS HA H 4.99 0.01 1 - 69 14 CYS HB2 H 2.79 0.01 2 - 70 14 CYS HB3 H 3.49 0.01 2 - 71 15 LYS H H 9.00 0.01 1 - 72 15 LYS HA H 4.27 0.01 1 - 73 15 LYS HB2 H 1.74 0.01 4 - 74 15 LYS HG2 H 1.49 0.01 9 - 75 15 LYS HD2 H 1.69 0.01 9 - 76 15 LYS HD3 H 1.69 0.01 9 - 77 15 LYS HE2 H 3.00 0.01 9 - 78 15 LYS HE3 H 3.00 0.01 9 - 79 15 LYS HZ H 7.62 0.01 9 - 80 16 ALA H H 8.58 0.01 1 - 81 16 ALA HA H 4.26 0.01 1 - 82 16 ALA HB H 1.37 0.01 1 - 83 17 ARG H H 8.52 0.01 1 - 84 17 ARG HA H 4.36 0.01 1 - 85 17 ARG HB2 H 1.74 0.01 2 - 86 17 ARG HG2 H 1.54 0.01 4 - 87 17 ARG HD2 H 3.16 0.01 1 - 88 17 ARG HD3 H 3.16 0.01 1 - 89 18 ILE H H 8.73 0.01 1 - 90 18 ILE HA H 4.21 0.01 1 - 91 18 ILE HB H 1.95 0.01 1 - 92 18 ILE HG12 H 1.20 0.01 2 - 93 18 ILE HG13 H 1.54 0.01 2 - 94 18 ILE HG2 H 0.87 0.01 1 - 95 18 ILE HD1 H 0.88 0.01 1 - 96 19 ILE H H 8.61 0.01 1 - 97 19 ILE HA H 4.46 0.01 1 - 98 19 ILE HB H 1.85 0.01 1 - 99 19 ILE HG12 H 1.28 0.01 2 - 100 19 ILE HG13 H 1.45 0.01 2 - 101 19 ILE HG2 H 0.71 0.01 1 - 102 19 ILE HD1 H 0.72 0.01 1 - 103 20 ARG H H 8.36 0.01 1 - 104 20 ARG HA H 4.72 0.01 1 - 105 20 ARG HB2 H 1.01 0.01 2 - 106 20 ARG HB3 H 1.94 0.01 9 - 107 20 ARG HG2 H 1.31 0.01 4 - 108 20 ARG HD2 H 2.89 0.01 9 - 109 20 ARG HD3 H 3.05 0.01 9 - 110 21 TYR H H 9.01 0.01 1 - 111 21 TYR HA H 5.73 0.01 1 - 112 21 TYR HB2 H 2.72 0.01 1 - 113 21 TYR HB3 H 2.72 0.01 1 - 114 21 TYR HD1 H 6.71 0.01 1 - 115 21 TYR HD2 H 6.71 0.01 1 - 116 21 TYR HE1 H 6.78 0.01 1 - 117 21 TYR HE2 H 6.78 0.01 1 - 118 22 PHE H H 9.90 0.01 1 - 119 22 PHE HA H 5.40 0.01 1 - 120 22 PHE HB2 H 3.02 0.01 2 - 121 22 PHE HB3 H 3.16 0.01 2 - 122 22 PHE HD1 H 7.15 0.01 1 - 123 22 PHE HD2 H 7.15 0.01 1 - 124 22 PHE HE1 H 7.26 0.01 1 - 125 22 PHE HE2 H 7.26 0.01 1 - 126 22 PHE HZ H 7.34 0.01 1 - 127 23 TYR H H 9.80 0.01 1 - 128 23 TYR HA H 4.46 0.01 1 - 129 23 TYR HB2 H 3.00 0.01 2 - 130 23 TYR HB3 H 3.09 0.01 2 - 131 23 TYR HD1 H 7.01 0.01 1 - 132 23 TYR HD2 H 7.01 0.01 1 - 133 23 TYR HE1 H 6.55 0.01 1 - 134 23 TYR HE2 H 6.55 0.01 1 - 135 24 ASN H H 8.02 0.01 1 - 136 24 ASN HA H 4.54 0.01 1 - 137 24 ASN HB2 H 2.25 0.01 2 - 138 24 ASN HB3 H 2.92 0.01 2 - 139 24 ASN HD21 H 8.14 0.01 9 - 140 24 ASN HD22 H 7.32 0.01 9 - 141 25 ALA H H 8.51 0.01 1 - 142 25 ALA HA H 3.63 0.01 1 - 143 25 ALA HB H 1.52 0.01 1 - 144 26 LYS H H 8.02 0.01 1 - 145 26 LYS HA H 4.09 0.01 1 - 146 26 LYS HB2 H 1.91 0.01 1 - 147 26 LYS HB3 H 1.91 0.01 1 - 148 26 LYS HG2 H 1.45 0.01 2 - 149 26 LYS HG3 H 1.52 0.01 2 - 150 26 LYS HD2 H 1.72 0.01 1 - 151 26 LYS HD3 H 1.72 0.01 1 - 152 26 LYS HE2 H 3.00 0.01 1 - 153 26 LYS HE3 H 3.00 0.01 1 - 154 26 LYS HZ H 7.65 0.01 1 - 155 27 ALA H H 6.94 0.01 1 - 156 27 ALA HA H 4.28 0.01 1 - 157 27 ALA HB H 1.22 0.01 1 - 158 28 GLY H H 8.20 0.01 1 - 159 28 GLY HA2 H 3.77 0.01 2 - 160 28 GLY HA3 H 3.97 0.01 2 - 161 29 LEU H H 6.95 0.01 1 - 162 29 LEU HA H 4.91 0.01 1 - 163 29 LEU HB2 H 1.38 0.01 2 - 164 29 LEU HB3 H 1.58 0.01 2 - 165 29 LEU HG H 1.46 0.01 1 - 166 29 LEU HD1 H 0.84 0.01 2 - 167 29 LEU HD2 H 0.89 0.01 2 - 168 30 CYS H H 9.28 0.01 1 - 169 30 CYS HA H 5.42 0.01 1 - 170 30 CYS HB2 H 2.60 0.01 2 - 171 30 CYS HB3 H 3.58 0.01 2 - 172 31 GLN H H 9.24 0.01 1 - 173 31 GLN HA H 4.90 0.01 1 - 174 31 GLN HB2 H 1.75 0.01 2 - 175 31 GLN HB3 H 2.09 0.01 2 - 176 31 GLN HG2 H 2.07 0.01 2 - 177 31 GLN HG3 H 2.27 0.01 2 - 178 31 GLN HE21 H 7.64 0.01 9 - 179 31 GLN HE22 H 7.27 0.01 9 - 180 32 THR H H 8.34 0.01 1 - 181 32 THR HA H 4.84 0.01 1 - 182 32 THR HB H 4.03 0.01 1 - 183 32 THR HG2 H 0.79 0.01 1 - 184 33 PHE H H 8.90 0.01 1 - 185 33 PHE HA H 4.83 0.01 1 - 186 33 PHE HB2 H 2.94 0.01 2 - 187 33 PHE HB3 H 3.15 0.01 2 - 188 33 PHE HD1 H 7.11 0.01 1 - 189 33 PHE HD2 H 7.11 0.01 1 - 190 33 PHE HE1 H 7.29 0.01 9 - 191 33 PHE HE2 H 7.29 0.01 9 - 192 33 PHE HZ H 7.18 0.01 9 - 193 34 VAL H H 8.49 0.01 1 - 194 34 VAL HA H 4.05 0.01 1 - 195 34 VAL HB H 1.91 0.01 1 - 196 34 VAL HG1 H 0.82 0.01 2 - 197 34 VAL HG2 H 0.85 0.01 2 - 198 35 TYR H H 8.78 0.01 1 - 199 35 TYR HA H 4.38 0.01 1 - 200 35 TYR HB2 H 2.48 0.01 2 - 201 35 TYR HB3 H 2.77 0.01 2 - 202 35 TYR HD1 H 7.09 0.01 1 - 203 35 TYR HD2 H 7.09 0.01 1 - 204 35 TYR HE1 H 6.88 0.01 1 - 205 35 TYR HE2 H 6.88 0.01 1 - 206 36 GLY H H 8.36 0.01 1 - 207 36 GLY HA2 H 3.84 0.01 2 - 208 37 GLY H H 7.23 0.01 1 - 209 37 GLY HA2 H 3.77 0.01 2 - 210 37 GLY HA3 H 3.98 0.01 2 - 211 38 SER H H 8.32 0.01 1 - 212 38 SER HA H 4.40 0.01 1 - 213 38 SER HB2 H 3.84 0.01 2 - 214 38 SER HB3 H 3.92 0.01 2 - 215 39 ARG H H 8.52 0.01 1 - 216 39 ARG HA H 4.29 0.01 1 - 217 39 ARG HB2 H 1.75 0.01 9 - 218 39 ARG HB3 H 1.84 0.01 9 - 219 39 ARG HG2 H 1.63 0.01 4 - 220 39 ARG HD2 H 3.06 0.01 9 - 221 39 ARG HD3 H 3.06 0.01 9 - 222 39 ARG HE H 7.16 0.01 9 - 223 40 ALA H H 8.29 0.01 1 - 224 40 ALA HA H 4.25 0.01 1 - 225 40 ALA HB H 1.35 0.01 1 - 226 41 LYS H H 8.33 0.01 1 - 227 41 LYS HA H 4.27 0.01 1 - 228 41 LYS HB2 H 1.71 0.01 9 - 229 41 LYS HB3 H 1.84 0.01 9 - 230 42 ARG H H 8.13 0.01 1 - 231 42 ARG HA H 4.29 0.01 1 - 232 42 ARG HB2 H 1.82 0.01 9 - 233 42 ARG HG2 H 1.57 0.01 9 - 234 42 ARG HD2 H 2.86 0.01 9 - 235 42 ARG HD3 H 2.95 0.01 9 - 236 42 ARG HE H 7.17 0.01 9 - 237 43 ASN H H 8.66 0.01 1 - 238 43 ASN HA H 4.65 0.01 1 - 239 43 ASN HB2 H 2.73 0.01 2 - 240 43 ASN HB3 H 2.88 0.01 2 - 241 43 ASN HD21 H 7.94 0.01 9 - 242 43 ASN HD22 H 7.46 0.01 9 - 243 44 ASN H H 7.85 0.01 1 - 244 44 ASN HA H 5.32 0.01 1 - 245 44 ASN HB2 H 2.74 0.01 1 - 246 44 ASN HB3 H 2.74 0.01 1 - 247 44 ASN HD21 H 7.71 0.01 9 - 248 44 ASN HD22 H 6.58 0.01 9 - 249 45 PHE H H 9.48 0.01 1 - 250 45 PHE HA H 5.05 0.01 1 - 251 45 PHE HB2 H 2.72 0.01 2 - 252 45 PHE HB3 H 3.40 0.01 2 - 253 45 PHE HD1 H 7.23 0.01 1 - 254 45 PHE HD2 H 7.23 0.01 1 - 255 45 PHE HE1 H 7.49 0.01 1 - 256 45 PHE HE2 H 7.49 0.01 1 - 257 45 PHE HZ H 7.36 0.01 1 - 258 46 LYS H H 9.95 0.01 1 - 259 46 LYS HA H 4.40 0.01 1 - 260 46 LYS HB2 H 2.04 0.01 1 - 261 46 LYS HB3 H 2.04 0.01 1 - 262 46 LYS HG2 H 1.55 0.01 1 - 263 46 LYS HG3 H 1.55 0.01 9 - 264 46 LYS HD2 H 1.78 0.01 9 - 265 46 LYS HD3 H 1.78 0.01 9 - 266 46 LYS HE2 H 3.05 0.01 9 - 267 46 LYS HE3 H 3.05 0.01 9 - 268 46 LYS HZ H 7.72 0.01 9 - 269 47 SER H H 7.51 0.01 1 - 270 47 SER HA H 4.59 0.01 1 - 271 47 SER HB2 H 3.84 0.01 2 - 272 47 SER HB3 H 4.11 0.01 2 - 273 48 ALA H H 8.37 0.01 1 - 274 48 ALA HA H 3.00 0.01 1 - 275 48 ALA HB H 1.02 0.01 1 - 276 49 GLU H H 8.77 0.01 1 - 277 49 GLU HA H 3.84 0.01 1 - 278 49 GLU HB2 H 1.81 0.01 2 - 279 49 GLU HB3 H 2.01 0.01 2 - 280 49 GLU HG2 H 2.20 0.01 2 - 281 49 GLU HG3 H 2.36 0.01 2 - 282 50 ASP H H 7.91 0.01 1 - 283 50 ASP HA H 4.28 0.01 1 - 284 50 ASP HB2 H 2.72 0.01 2 - 285 50 ASP HB3 H 2.85 0.01 2 - 286 51 CYS H H 7.14 0.01 1 - 287 51 CYS HA H 1.85 0.01 1 - 288 51 CYS HB2 H 2.69 0.01 2 - 289 51 CYS HB3 H 3.10 0.01 2 - 290 52 ARG H H 8.70 0.01 1 - 291 52 ARG HA H 3.75 0.01 1 - 292 52 ARG HB2 H 1.75 0.01 1 - 293 52 ARG HB3 H 1.75 0.01 1 - 294 52 ARG HG2 H 1.49 0.01 2 - 295 52 ARG HG3 H 1.66 0.01 2 - 296 52 ARG HD2 H 3.06 0.01 2 - 297 52 ARG HD3 H 3.12 0.01 2 - 298 52 ARG HE H 7.46 0.01 1 - 299 52 ARG HH11 H 6.74 0.01 9 - 300 52 ARG HH12 H 6.96 0.01 9 - 301 53 ARG H H 8.07 0.01 1 - 302 53 ARG HA H 3.96 0.01 1 - 303 53 ARG HB2 H 1.81 0.01 2 - 304 53 ARG HB3 H 1.91 0.01 2 - 305 53 ARG HG2 H 1.58 0.01 2 - 306 53 ARG HG3 H 1.71 0.01 2 - 307 53 ARG HD2 H 3.20 0.01 1 - 308 53 ARG HD3 H 3.20 0.01 1 - 309 53 ARG HE H 7.38 0.01 1 - 310 54 THR H H 7.49 0.01 1 - 311 54 THR HA H 4.13 0.01 1 - 312 54 THR HB H 3.98 0.01 1 - 313 54 THR HG2 H 1.37 0.01 1 - 314 55 SER H H 7.90 0.01 1 - 315 55 SER HA H 4.10 0.01 1 - 316 55 SER HB2 H 3.13 0.01 1 - 317 55 SER HB3 H 3.13 0.01 1 - 318 56 GLY H H 7.91 0.01 1 - 319 56 GLY HA2 H 3.82 0.01 2 - 320 56 GLY HA3 H 3.97 0.01 2 - 321 57 GLY H H 8.14 0.01 1 - 322 57 GLY HA2 H 3.83 0.01 2 - 323 57 GLY HA3 H 3.98 0.01 2 - 324 58 ALA H H 7.97 0.01 1 - 325 58 ALA HA H 4.19 0.01 1 - 326 58 ALA HB H 1.38 0.01 1 - - stop_ - -save_ - - -####################################### -# Cited references within the entry # -####################################### - -save_ref_1 - _Saveframe_category citation - - _MEDLINE_UI_code 92071964 - _Citation_full -; - -van Mierlo CP, Darby NJ, Neuhaus D, Creighton TE. -Two-dimensional 1H nuclear magnetic resonance study of the (5-55) -single-disulphide folding intermediate of bovine pancreatic trypsin -inhibitor. -J Mol Biol. 1991 Nov 20;222(2):373-90. -; - -save_ - - -save_ref_2 - _Saveframe_category citation - - _MEDLINE_UI_code 91138763 - _Citation_full -; -Darby NJ, van Mierlo CP, Creighton TE. -The 5-55 single-disulphide intermediate in folding of bovine -pancreatic trypsin inhibitor. -FEBS Lett. 1991 Feb 11;279(1):61-4. -; - -save_ - - -save_ref_3 - _Saveframe_category citation - - _MEDLINE_UI_code 92071963 - _Citation_full -; - -van Mierlo CP, Darby NJ, Neuhaus D, Creighton TE -(14-38, 30-51) double-disulphide intermediate in folding of bovine -pancreatic trypsin inhibitor: a two-dimensional 1H nuclear magnetic -resonance study. -J Mol Biol. 1991 Nov 20;222(2):353-71. -; - -save_ - - -save_ref_4 - _Saveframe_category citation - - _MEDLINE_UI_code 92235860 - _Citation_full -; - -Darby NJ, van Mierlo CP, Scott GH, Neuhaus D, Creighton TE. -Kinetic roles and conformational properties of the non-native two-disulphide -intermediates in the refolding of bovine pancreatic trypsin inhibitor. -J Mol Biol. 1992 Apr 20;224(4):905-11. -; - -save_ - - -save_ref_5 - _Saveframe_category citation - - _MEDLINE_UI_code 92357714 - _Citation_full -; - -van Mierlo CP, Darby NJ, Creighton TE. -The partially folded conformation of the Cys-30 Cys-51 intermediate -in the disulfide folding pathway of bovine pancreatic trypsin inhibitor. -Proc Natl Acad Sci U S A. 1992 Aug 1;89(15):6775-9. -; - -save_ - - -save_ref_6 - _Saveframe_category citation - - _MEDLINE_UI_code 93188004 - _Citation_full -; - -van Mierlo CP, Darby NJ, Keeler J, Neuhaus D, Creighton TE. -Partially folded conformation of the (30-51) intermediate in the disulphide -folding pathway of bovine pancreatic trypsin inhibitor. -1H and 15N resonance assignments and determination of backbone dynamics -from 15N relaxation measurements. -J Mol Biol. 1993 Feb 20;229(4):1125-46. -; - -save_ - - -save_ref_7 - _Saveframe_category citation - - _MEDLINE_UI_code 94118338 - _Citation_full -; - -van Mierlo CP, Kemmink J, Neuhaus D, Darby NJ, Creighton TE. -1H NMR analysis of the partly-folded non-native two-disulphide intermediates -(30-51,5-14) and (30-51,5-38) in the folding pathway of bovine pancreatic -trypsin inhibitor. -J Mol Biol. 1994 Jan 21;235(3):1044-61. -; - -save_ - diff --git a/train_model/shifts/bmr4877.str.corr b/train_model/shifts/bmr4877.str.corr deleted file mode 100644 index 2cb7866..0000000 --- a/train_model/shifts/bmr4877.str.corr +++ /dev/null @@ -1,1022 +0,0 @@ -data_4877 - -#Corrected using PDB structure: 2FI4I -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 9 P HA 4.39 3.62 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.02 N/A N/A N/A N/A -0.24 -# -#bmr4877.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr4877.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.04 N/A N/A N/A N/A +/-0.12 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.896 N/A N/A N/A N/A 0.723 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.157 N/A N/A N/A N/A 0.422 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -1H NMR Analysis of the partly-folded non-native two-disulphide intermediates -(30-51, 5-14) and (30-51, 5-38) in the folding pathway of bovine pancreatic -trypsin inhibitor -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 "van Mierlo" Carlo P.M. . - 2 Kemmink Johan . . - 3 Neuhaus David . . - 4 Darby Nigel J. . - 5 Creighton Thomas E. . - - stop_ - - _BMRB_accession_number 4877 - _BMRB_flat_file_name bmr4877.str - _Entry_type new - _Submission_date 2000-10-24 - _Accession_date 2000-10-24 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 337 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2002-08-12 update BMRB "Modify the saveframe name." - 2000-11-29 original author "Original release." - - stop_ - - loop_ - _Related_BMRB_accession_number - _Relationship - - 2169 "(5-55)Ser BPTI folding intermediate" - 4855 "(14-38, 30-51)Ser BPTI folding intermediate" - 4868 "BPTI-R52" - 4873 "(30-51)Ser BPTI folding intermediate" - 4875 "(30-51, 5-14)Ser BPTI folding intermediate" - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -1H NMR Analysis of the partly-folded non-native two-disulphide intermediates -(30-51, 5-14) and (30-51, 5-38) in the folding pathway of bovine pancreatic -trypsin inhibitor -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code 1960732 - _PubMed_ID ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 "van Mierlo" Carlo P.M. . - 2 Kemmink Johan . . - 3 Neuhaus David . . - 4 Darby Nigel J. . - 5 Creighton Thomas E. . - - stop_ - - _Journal_abbreviation "J. Mol. Biol." - _Journal_volume 235 - _Page_first 1044 - _Page_last 1061 - _Year 1994 - - loop_ - _Keyword - - "NMR" - "disulphide bonds" - "bovine pancreatic trypsin inhibitor (BPTI)" - "protein folding" - "folding intermediate" - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_(30-51_5-38)Ser_BPTI_folding_intermediate - _Saveframe_category molecular_system - - _Mol_system_name "(30-51, 5-38)Ser BPTI folding intermediate" - _Abbreviation_common "(30-51, 5-38)Ser BPTI folding intermediate" - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - "(30-51, 5-38)Ser BPTI" $(30-51_5-38)_BPTI - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'all disulfide bound' - - loop_ - _Biological_function - - -; -The species discussed is a stable mimick of the (30-51, 5-38) folding intermediate in -BPTI folding -; - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_(30-51_5-38)_BPTI - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "(30-51, 5-38)Ser BPTI folding intermediate" - _Name_variant . - _Abbreviation_common "(30-51, 5-38) BPTI" - _Mol_thiol_state 'all disulfide bound' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 58 - _Mol_residue_sequence -; -RPDFCLEPPYTGPSKARIIR -YFYNAKAGLCQTFVYGGCRA -KRNNFKSAEDCRRTSGGA -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 ARG 2 PRO 3 ASP 4 PHE 5 CYS - 6 LEU 7 GLU 8 PRO 9 PRO 10 TYR - 11 THR 12 GLY 13 PRO 14 SER 15 LYS - 16 ALA 17 ARG 18 ILE 19 ILE 20 ARG - 21 TYR 22 PHE 23 TYR 24 ASN 25 ALA - 26 LYS 27 ALA 28 GLY 29 LEU 30 CYS - 31 GLN 32 THR 33 PHE 34 VAL 35 TYR - 36 GLY 37 GLY 38 CYS 39 ARG 40 ALA - 41 LYS 42 ARG 43 ASN 44 ASN 45 PHE - 46 LYS 47 SER 48 ALA 49 GLU 50 ASP - 51 CYS 52 ARG 53 ARG 54 THR 55 SER - 56 GLY 57 GLY 58 ALA - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2002-08-18 - -save_ - - - ######################################## - # Molecular bond linkage definitions # - ######################################## - -save_crosslink_bonds - _Saveframe_category crosslink_bonds - - - loop_ - _Bond_order - _Bond_type - _Atom_one_mol_system_component_name - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_atom_name - _Atom_two_mol_system_component_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_atom_name - - single disulfide "(30-51, 5-38)Ser BPTI" 5 CYS SG "(30-51, 5-38)Ser BPTI" 38 CYS SG - single disulfide "(30-51, 5-38)Ser BPTI" 30 CYS SG "(30-51, 5-38)Ser BPTI" 51 CYS SG - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $(30-51_5-38)_BPTI cow 9913 Eukaryota Metazoa Bos taurus - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - _Details - - $(30-51_5-38)_BPTI 'recombinant technology' "E. coli" Escherichia coli . . -; -See: Darby et al.(1991) FEBS Letters 279, 61 - 64; van Mierlo et al. (1993) J. Mol. -Biol. 229, 1125 - 1146; Darby and Creighton (1993) J. Mol. Biol. 232, 873 - 896 -; - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details -; - -no salt was added to the sample, pH 4.6, the pH was adjusted by adding small amounts -of NaOH -; - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Concentration_min_value - _Concentration_max_value - _Isotopic_labeling - - $(30-51_5-38)_BPTI . mM 1.5 3 . - H2O 90 % . . . - D2O 10 % . . . - - stop_ - -save_ - - -save_sample_2 - _Saveframe_category sample - - _Sample_type solution - _Details -; - -no salt was added to the sample, pH 4.6, the pH was adjusted by adding small amounts -of NaOH -; - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Concentration_min_value - _Concentration_max_value - _Isotopic_labeling - - $(30-51_5-38)_BPTI . mM 1.5 3 . - D2O 100 % . . . - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_UXNMR - _Saveframe_category software - - _Name UXNMR - - loop_ - _Task - - "data acquisition" - "data processing" - - stop_ - - _Details "Software versions available in 1991 - 1992." - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model AMX - _Field_strength 500 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -DQF-COSY -DQ -NOESY -ROESY -TOCSY -; - _Details -; -DQ = double quantum coherence experiment (see: Mareci and Freeman, (1983) J. Magn. -Reson. 51, 531 - 535; Wagner and Zuiderweg (1983) Biochem. Biophys. Res. Commun. 113, -854 - 860. -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_Ex-cond_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 4.6 0.1 n/a - temperature 271 0.5 K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - TSP H 1 'methyl protons' ppm 0.00 internal direct . internal . . - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_CSR_1 - _Saveframe_category assigned_chemical_shifts - - _Details -; -The N-terminal 15 residues of the molecule are flexible, all peptide bonds were -predominantly trans, but a second population of the N-terminal part of the protein, -comprising approximately 12 % of the molecules was also present, presumably due to -the presence of a cis peptide bond. These signals were so weak, however, that it was -not possible to assign this species. The HE1, HE2 and HZ protons of Phe4 resonate -between 7.20 -7.40 ppm, it was not possible to determine their exact resonance -position due to near coincidence of these resonances. -; - - loop_ - _Sample_label - - $sample_1 - $sample_2 - - stop_ - - _Sample_conditions_label $Ex-cond_1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name "(30-51, 5-38)Ser BPTI" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 ARG HA H 4.41 0.01 1 - 2 1 ARG HB2 H 1.97 0.01 2 - 3 1 ARG HG2 H 1.73 0.01 1 - 4 1 ARG HG3 H 1.73 0.01 1 - 5 1 ARG HD2 H 3.24 0.01 1 - 6 1 ARG HD3 H 3.24 0.01 1 - 7 1 ARG HE H 7.37 0.01 1 - 8 2 PRO HA H 4.46 0.01 1 - 9 2 PRO HB2 H 1.72 0.01 2 - 10 2 PRO HB3 H 2.23 0.01 2 - 11 2 PRO HG2 H 1.97 0.01 1 - 12 2 PRO HG3 H 1.97 0.01 9 - 13 2 PRO HD2 H 3.57 0.01 2 - 14 2 PRO HD3 H 3.74 0.01 2 - 15 3 ASP H H 8.62 0.01 1 - 16 3 ASP HA H 4.53 0.01 1 - 17 3 ASP HB2 H 2.58 0.01 2 - 18 3 ASP HB3 H 2.67 0.01 2 - 19 4 PHE H H 8.28 0.01 1 - 20 4 PHE HA H 4.60 0.01 1 - 21 4 PHE HB2 H 3.03 0.01 2 - 22 4 PHE HB3 H 3.08 0.01 2 - 23 4 PHE HD1 H 7.23 0.01 1 - 24 4 PHE HD2 H 7.23 0.01 1 - 25 4 PHE HE1 H 7.20 0.01 3 - 26 4 PHE HE2 H 7.40 0.01 3 - 27 4 PHE HZ H 7.20 0.01 1 - 28 5 CYS H H 8.45 0.01 1 - 29 5 CYS HA H 4.60 0.01 1 - 30 5 CYS HB2 H 2.97 0.01 2 - 31 5 CYS HB3 H 3.06 0.01 2 - 32 6 LEU H H 8.54 0.01 1 - 33 6 LEU HA H 4.40 0.01 1 - 34 6 LEU HB2 H 1.61 0.01 1 - 35 6 LEU HB3 H 1.61 0.01 1 - 36 6 LEU HG H 1.61 0.01 1 - 37 6 LEU HD1 H 0.90 0.01 2 - 38 6 LEU HD2 H 0.97 0.01 2 - 39 7 GLU H H 8.48 0.01 1 - 40 7 GLU HA H 4.61 0.01 1 - 41 7 GLU HB2 H 1.87 0.01 2 - 42 7 GLU HB3 H 2.04 0.01 2 - 43 7 GLU HG2 H 2.31 0.01 1 - 44 7 GLU HG3 H 2.31 0.01 1 - 45 8 PRO HA H 4.71 0.01 1 - 46 8 PRO HB2 H 1.90 0.01 2 - 47 8 PRO HB3 H 2.35 0.01 2 - 48 8 PRO HG2 H 2.02 0.01 1 - 49 8 PRO HG3 H 2.02 0.01 1 - 50 8 PRO HD2 H 3.71 0.01 2 - 51 8 PRO HD3 H 3.84 0.01 2 - 52 9 PRO HA H 4.41 0.01 1 - 53 9 PRO HB2 H 1.85 0.01 2 - 54 9 PRO HB3 H 2.27 0.01 2 - 55 9 PRO HG2 H 2.02 0.01 1 - 56 9 PRO HG3 H 2.02 0.01 1 - 57 9 PRO HD2 H 3.63 0.01 2 - 58 9 PRO HD3 H 3.82 0.01 2 - 59 10 TYR H H 8.58 0.01 1 - 60 10 TYR HA H 4.67 0.01 1 - 61 10 TYR HB2 H 2.92 0.01 2 - 62 10 TYR HB3 H 3.09 0.01 2 - 63 10 TYR HD1 H 7.13 0.01 1 - 64 10 TYR HD2 H 7.13 0.01 1 - 65 10 TYR HE1 H 6.78 0.01 1 - 66 10 TYR HE2 H 6.78 0.01 1 - 67 11 THR H H 8.32 0.01 1 - 68 11 THR HA H 4.39 0.01 1 - 69 11 THR HB H 4.27 0.01 1 - 70 11 THR HG2 H 1.11 0.01 1 - 71 12 GLY H H 6.90 0.01 1 - 72 12 GLY HA2 H 3.98 0.01 2 - 73 12 GLY HA3 H 4.08 0.01 2 - 74 13 PRO HA H 4.51 0.01 1 - 75 13 PRO HB2 H 2.00 0.01 2 - 76 13 PRO HB3 H 2.34 0.01 2 - 77 13 PRO HG2 H 2.08 0.01 2 - 78 13 PRO HD2 H 3.66 0.01 1 - 79 13 PRO HD3 H 3.66 0.01 1 - 80 14 SER H H 8.70 0.01 1 - 81 14 SER HA H 4.38 0.01 1 - 82 14 SER HB2 H 3.87 0.01 2 - 83 14 SER HB3 H 3.93 0.01 2 - 84 15 LYS H H 8.51 0.01 1 - 85 15 LYS HA H 4.29 0.01 1 - 86 15 LYS HB2 H 1.73 0.01 9 - 87 15 LYS HB3 H 1.85 0.01 4 - 88 15 LYS HG2 H 1.40 0.01 4 - 89 15 LYS HG3 H 1.40 0.01 4 - 90 15 LYS HD2 H 1.64 0.01 1 - 91 15 LYS HD3 H 1.64 0.01 1 - 92 15 LYS HE2 H 2.91 0.01 1 - 93 15 LYS HE3 H 2.91 0.01 1 - 94 15 LYS HZ H 7.60 0.01 1 - 95 16 ALA H H 8.16 0.01 1 - 96 16 ALA HA H 4.31 0.01 1 - 97 16 ALA HB H 1.38 0.01 1 - 98 17 ARG H H 8.27 0.01 1 - 99 17 ARG HA H 4.26 0.01 1 - 100 17 ARG HB2 H 1.69 0.01 1 - 101 17 ARG HB3 H 1.69 0.01 9 - 102 17 ARG HG2 H 1.50 0.01 2 - 103 17 ARG HG3 H 1.60 0.01 2 - 104 17 ARG HD2 H 3.10 0.01 1 - 105 17 ARG HD3 H 3.10 0.01 1 - 106 17 ARG HE H 7.27 0.01 1 - 107 18 ILE H H 8.67 0.01 1 - 108 18 ILE HA H 4.18 0.01 1 - 109 18 ILE HB H 1.95 0.01 1 - 110 18 ILE HG12 H 1.20 0.01 2 - 111 18 ILE HG13 H 1.55 0.01 2 - 112 18 ILE HG2 H 0.86 0.01 1 - 113 18 ILE HD1 H 0.87 0.01 1 - 114 19 ILE H H 8.57 0.01 1 - 115 19 ILE HA H 4.47 0.01 1 - 116 19 ILE HB H 1.86 0.01 1 - 117 19 ILE HG12 H 1.29 0.01 2 - 118 19 ILE HG13 H 1.44 0.01 2 - 119 19 ILE HG2 H 0.71 0.01 1 - 120 19 ILE HD1 H 0.71 0.01 1 - 121 20 ARG H H 8.32 0.01 1 - 122 20 ARG HA H 4.70 0.01 1 - 123 20 ARG HB2 H 0.95 0.01 2 - 124 20 ARG HB3 H 1.97 0.01 9 - 125 20 ARG HG2 H 1.31 0.01 4 - 126 20 ARG HD2 H 2.87 0.01 9 - 127 20 ARG HD3 H 3.03 0.01 9 - 128 21 TYR H H 8.98 0.01 1 - 129 21 TYR HA H 5.74 0.01 1 - 130 21 TYR HB2 H 2.72 0.01 1 - 131 21 TYR HB3 H 2.72 0.01 1 - 132 21 TYR HD1 H 6.71 0.01 1 - 133 21 TYR HD2 H 6.71 0.01 1 - 134 21 TYR HE1 H 6.78 0.01 1 - 135 21 TYR HE2 H 6.78 0.01 1 - 136 22 PHE H H 9.88 0.01 1 - 137 22 PHE HA H 5.40 0.01 1 - 138 22 PHE HB2 H 3.02 0.01 2 - 139 22 PHE HB3 H 3.18 0.01 2 - 140 22 PHE HD1 H 7.16 0.01 1 - 141 22 PHE HD2 H 7.16 0.01 1 - 142 22 PHE HE1 H 7.27 0.01 1 - 143 22 PHE HE2 H 7.27 0.01 1 - 144 22 PHE HZ H 7.34 0.01 1 - 145 23 TYR H H 9.80 0.01 1 - 146 23 TYR HA H 4.47 0.01 1 - 147 23 TYR HB2 H 3.00 0.01 2 - 148 23 TYR HB3 H 3.09 0.01 2 - 149 23 TYR HD1 H 7.01 0.01 1 - 150 23 TYR HD2 H 7.01 0.01 1 - 151 23 TYR HE1 H 6.55 0.01 1 - 152 23 TYR HE2 H 6.55 0.01 1 - 153 24 ASN H H 8.00 0.01 1 - 154 24 ASN HA H 4.55 0.01 1 - 155 24 ASN HB2 H 2.26 0.01 2 - 156 24 ASN HB3 H 2.91 0.01 2 - 157 24 ASN HD21 H 8.14 0.01 9 - 158 24 ASN HD22 H 7.30 0.01 9 - 159 25 ALA H H 8.51 0.01 1 - 160 25 ALA HA H 3.63 0.01 1 - 161 25 ALA HB H 1.53 0.01 1 - 162 26 LYS H H 8.01 0.01 1 - 163 26 LYS HA H 4.09 0.01 1 - 164 26 LYS HB2 H 1.92 0.01 1 - 165 26 LYS HB3 H 1.92 0.01 1 - 166 26 LYS HG2 H 1.45 0.01 2 - 167 26 LYS HG3 H 1.52 0.01 2 - 168 26 LYS HD2 H 1.73 0.01 1 - 169 26 LYS HD3 H 1.73 0.01 1 - 170 26 LYS HE2 H 3.01 0.01 1 - 171 26 LYS HE3 H 3.01 0.01 1 - 172 26 LYS HZ H 7.65 0.01 1 - 173 27 ALA H H 6.92 0.01 1 - 174 27 ALA HA H 4.29 0.01 1 - 175 27 ALA HB H 1.22 0.01 1 - 176 28 GLY H H 8.18 0.01 1 - 177 28 GLY HA2 H 3.76 0.01 2 - 178 28 GLY HA3 H 3.96 0.01 2 - 179 29 LEU H H 6.94 0.01 1 - 180 29 LEU HA H 4.91 0.01 1 - 181 29 LEU HB2 H 1.38 0.01 2 - 182 29 LEU HB3 H 1.58 0.01 2 - 183 29 LEU HG H 1.47 0.01 1 - 184 29 LEU HD1 H 0.84 0.01 2 - 185 29 LEU HD2 H 0.89 0.01 2 - 186 30 CYS H H 9.27 0.01 1 - 187 30 CYS HA H 5.42 0.01 1 - 188 30 CYS HB2 H 2.60 0.01 2 - 189 30 CYS HB3 H 3.58 0.01 2 - 190 31 GLN H H 9.21 0.01 1 - 191 31 GLN HA H 4.89 0.01 1 - 192 31 GLN HB2 H 1.74 0.01 2 - 193 31 GLN HB3 H 2.10 0.01 2 - 194 31 GLN HG2 H 2.05 0.01 2 - 195 31 GLN HG3 H 2.27 0.01 2 - 196 31 GLN HE21 H 7.62 0.01 9 - 197 31 GLN HE22 H 7.24 0.01 9 - 198 32 THR H H 8.30 0.01 1 - 199 32 THR HA H 4.86 0.01 1 - 200 32 THR HB H 4.03 0.01 1 - 201 32 THR HG2 H 0.78 0.01 1 - 202 33 PHE H H 8.87 0.01 1 - 203 33 PHE HA H 4.85 0.01 1 - 204 33 PHE HB2 H 2.96 0.01 2 - 205 33 PHE HB3 H 3.15 0.01 2 - 206 33 PHE HD1 H 7.12 0.01 1 - 207 33 PHE HD2 H 7.12 0.01 1 - 208 33 PHE HE1 H 7.29 0.01 9 - 209 33 PHE HE2 H 7.29 0.01 9 - 210 33 PHE HZ H 7.19 0.01 9 - 211 34 VAL H H 8.52 0.01 1 - 212 34 VAL HA H 4.07 0.01 1 - 213 34 VAL HB H 1.91 0.01 1 - 214 34 VAL HG1 H 0.81 0.01 2 - 215 34 VAL HG2 H 0.85 0.01 2 - 216 35 TYR H H 8.74 0.01 1 - 217 35 TYR HA H 4.36 0.01 1 - 218 35 TYR HB2 H 2.47 0.01 2 - 219 35 TYR HB3 H 2.79 0.01 2 - 220 35 TYR HD1 H 7.05 0.01 1 - 221 35 TYR HD2 H 7.05 0.01 1 - 222 35 TYR HE1 H 6.87 0.01 1 - 223 35 TYR HE2 H 6.87 0.01 1 - 224 36 GLY H H 8.23 0.01 1 - 225 36 GLY HA2 H 3.74 0.01 2 - 226 36 GLY HA3 H 3.88 0.01 2 - 227 37 GLY H H 7.52 0.01 9 - 228 37 GLY HA2 H 3.81 0.01 9 - 229 37 GLY HA3 H 3.97 0.01 9 - 230 38 CYS H H 8.77 0.01 9 - 231 38 CYS HA H 4.58 0.01 9 - 232 38 CYS HB2 H 3.09 0.01 9 - 233 38 CYS HB3 H 3.18 0.01 9 - 234 40 ALA H H 8.24 0.01 1 - 235 40 ALA HA H 4.24 0.01 1 - 236 40 ALA HB H 1.34 0.01 1 - 237 41 LYS H H 8.24 0.01 9 - 238 41 LYS HA H 4.22 0.01 1 - 239 41 LYS HB2 H 1.68 0.01 9 - 240 41 LYS HB3 H 1.81 0.01 9 - 241 42 ARG H H 8.11 0.01 1 - 242 42 ARG HA H 4.30 0.01 1 - 243 42 ARG HB2 H 1.80 0.01 9 - 244 42 ARG HG2 H 1.56 0.01 9 - 245 42 ARG HD2 H 2.81 0.01 9 - 246 42 ARG HD3 H 2.93 0.01 9 - 247 42 ARG HE H 7.17 0.01 9 - 248 43 ASN H H 8.65 0.01 1 - 249 43 ASN HA H 4.66 0.01 1 - 250 43 ASN HB2 H 2.75 0.01 2 - 251 43 ASN HB3 H 2.87 0.01 2 - 252 43 ASN HD21 H 7.94 0.01 9 - 253 43 ASN HD22 H 7.46 0.01 9 - 254 44 ASN H H 7.88 0.01 1 - 255 44 ASN HA H 5.36 0.01 1 - 256 44 ASN HB2 H 2.76 0.01 1 - 257 44 ASN HB3 H 2.76 0.01 1 - 258 44 ASN HD21 H 7.72 0.01 9 - 259 44 ASN HD22 H 6.79 0.01 9 - 260 45 PHE H H 9.49 0.01 1 - 261 45 PHE HA H 5.07 0.01 1 - 262 45 PHE HB2 H 2.72 0.01 2 - 263 45 PHE HB3 H 3.41 0.01 2 - 264 45 PHE HD1 H 7.23 0.01 1 - 265 45 PHE HD2 H 7.23 0.01 1 - 266 45 PHE HE1 H 7.49 0.01 1 - 267 45 PHE HE2 H 7.49 0.01 1 - 268 45 PHE HZ H 7.36 0.01 1 - 269 46 LYS H H 9.94 0.01 1 - 270 46 LYS HA H 4.40 0.01 1 - 271 46 LYS HB2 H 2.04 0.01 1 - 272 46 LYS HB3 H 2.04 0.01 1 - 273 46 LYS HG2 H 1.56 0.01 1 - 274 46 LYS HG3 H 1.56 0.01 9 - 275 46 LYS HD2 H 1.77 0.01 9 - 276 46 LYS HD3 H 1.77 0.01 9 - 277 46 LYS HE2 H 3.04 0.01 9 - 278 46 LYS HE3 H 3.04 0.01 9 - 279 46 LYS HZ H 7.72 0.01 9 - 280 47 SER H H 7.49 0.01 1 - 281 47 SER HA H 4.59 0.01 1 - 282 47 SER HB2 H 3.84 0.01 2 - 283 47 SER HB3 H 4.11 0.01 2 - 284 48 ALA H H 8.35 0.01 1 - 285 48 ALA HA H 3.00 0.01 1 - 286 48 ALA HB H 1.02 0.01 1 - 287 49 GLU H H 8.76 0.01 1 - 288 49 GLU HA H 3.84 0.01 1 - 289 49 GLU HB2 H 1.80 0.01 2 - 290 49 GLU HB3 H 1.99 0.01 2 - 291 49 GLU HG2 H 2.20 0.01 2 - 292 49 GLU HG3 H 2.35 0.01 2 - 293 50 ASP H H 7.89 0.01 1 - 294 50 ASP HA H 4.28 0.01 1 - 295 50 ASP HB2 H 2.72 0.01 2 - 296 50 ASP HB3 H 2.86 0.01 2 - 297 51 CYS H H 7.11 0.01 1 - 298 51 CYS HA H 1.85 0.01 1 - 299 51 CYS HB2 H 2.71 0.01 2 - 300 51 CYS HB3 H 3.09 0.01 2 - 301 52 ARG H H 8.69 0.01 1 - 302 52 ARG HA H 3.76 0.01 1 - 303 52 ARG HB2 H 1.74 0.01 1 - 304 52 ARG HB3 H 1.74 0.01 1 - 305 52 ARG HG2 H 1.49 0.01 2 - 306 52 ARG HG3 H 1.66 0.01 2 - 307 52 ARG HD2 H 3.10 0.01 1 - 308 52 ARG HD3 H 3.10 0.01 1 - 309 52 ARG HE H 7.44 0.01 1 - 310 52 ARG HH11 H 6.71 0.01 9 - 311 52 ARG HH12 H 6.94 0.01 9 - 312 53 ARG H H 8.05 0.01 1 - 313 53 ARG HA H 3.96 0.01 1 - 314 53 ARG HB2 H 1.81 0.01 2 - 315 53 ARG HB3 H 1.89 0.01 2 - 316 53 ARG HG2 H 1.58 0.01 2 - 317 53 ARG HG3 H 1.71 0.01 2 - 318 53 ARG HD2 H 3.20 0.01 1 - 319 53 ARG HD3 H 3.20 0.01 1 - 320 53 ARG HE H 7.38 0.01 1 - 321 54 THR H H 7.47 0.01 1 - 322 54 THR HA H 4.14 0.01 1 - 323 54 THR HB H 3.98 0.01 1 - 324 54 THR HG2 H 1.38 0.01 1 - 325 55 SER H H 7.90 0.01 1 - 326 55 SER HA H 4.09 0.01 1 - 327 55 SER HB2 H 3.11 0.01 1 - 328 55 SER HB3 H 3.11 0.01 1 - 329 56 GLY H H 7.93 0.01 1 - 330 56 GLY HA2 H 3.80 0.01 2 - 331 56 GLY HA3 H 3.97 0.01 2 - 332 57 GLY H H 8.12 0.01 1 - 333 57 GLY HA2 H 3.83 0.01 2 - 334 57 GLY HA3 H 3.98 0.01 2 - 335 58 ALA H H 7.95 0.01 1 - 336 58 ALA HA H 4.19 0.01 1 - 337 58 ALA HB H 1.39 0.01 1 - - stop_ - -save_ - - -####################################### -# Cited references within the entry # -####################################### - -save_ref_1 - _Saveframe_category citation - - _MEDLINE_UI_code 91138763 - _Citation_full -; -Darby NJ, van Mierlo CP, Creighton TE. -The 5-55 single-disulphide intermediate in folding of bovine pancreatic trypsin -inhibitor. -FEBS Lett. 1991 Feb 11;279(1):61-4. -; - -save_ - - -save_ref_2 - _Saveframe_category citation - - _MEDLINE_UI_code 92071963 - _Citation_full -; -van Mierlo CP, Darby NJ, Neuhaus D, Creighton TE. -(14-38, 30-51) double-disulphide intermediate in folding of bovine pancreatic trypsin -inhibitor: a two-dimensional 1H nuclear magnetic resonance study. -J Mol Biol. 1991 Nov 20;222(2):353-71. -; - -save_ - - -save_ref_3 - _Saveframe_category citation - - _MEDLINE_UI_code 92235860 - _Citation_full -; -Darby NJ, van Mierlo CP, Scott GH, Neuhaus D, Creighton TE. -Kinetic roles and conformational properties of the non-native two-disulphide -intermediates in the refolding of bovine pancreatic trypsin inhibitor. -J Mol Biol. 1992 Apr 20;224(4):905-11. -; - -save_ - - -save_ref_4 - _Saveframe_category citation - - _MEDLINE_UI_code 92357714 - _Citation_full -; -van Mierlo CP, Darby NJ, Creighton TE. -The partially folded conformation of the Cys-30 Cys-51 intermediate in the disulfide -folding pathway of bovine pancreatic trypsin inhibitor. -Proc Natl Acad Sci U S A. 1992 Aug 1;89(15):6775-9. -; - -save_ - - -save_ref_5 - _Saveframe_category citation - - _MEDLINE_UI_code 93188004 - _Citation_full -; -van Mierlo CP, Darby NJ, Keeler J, Neuhaus D, Creighton TE. -Partially folded conformation of the (30-51) intermediate in the disulphide folding -pathway of bovine pancreatic trypsin inhibitor. 1H and 15N resonance assignments and -determination of backbone dynamics from 15N relaxation measurements. -J Mol Biol. 1993 Feb 20;229(4):1125-46. -; - -save_ - - -save_ref_6 - _Saveframe_category citation - - _MEDLINE_UI_code 94118338 - _Citation_full -; -van Mierlo CP, Kemmink J, Neuhaus D, Darby NJ, Creighton TE. -1H NMR analysis of the partly-folded non-native two-disulphide intermediates -(30-51,5-14) and (30-51,5-38) in the folding pathway of bovine pancreatic trypsin -inhibitor. -J Mol Biol. 1994 Jan 21;235(3):1044-61. -; - -save_ - diff --git a/train_model/shifts/bmr4918.str.corr b/train_model/shifts/bmr4918.str.corr deleted file mode 100644 index 70b5b1b..0000000 --- a/train_model/shifts/bmr4918.str.corr +++ /dev/null @@ -1,1337 +0,0 @@ -data_4918 - -#Corrected using PDB structure: 1QVEA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 53 N HA 4.44 5.33 -#117 L HA 4.00 4.81 -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -# 50 T N 117.87 107.58 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#0.01 N/A N/A N/A -0.23 0.01 -# -#bmr4918.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr4918.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A -0.23 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 N/A N/A N/A +/-0.35 +/-0.07 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.868 N/A N/A N/A 0.872 0.648 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.154 N/A N/A N/A 1.853 0.384 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Letter to the Editor: Assignments of 1H and 15N resonances of the Pseudomonas -aeruginosa K122-4 pilin monomer. -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Keizer David W . - 2 Kalsiak Michal . . - 4 Suh Jeong-Yong . . - 3 Crump Matthew P . - 5 Irvin Randall T . - 6 Sykes Brian D . - - stop_ - - _BMRB_accession_number 4918 - _BMRB_flat_file_name bmr4918.str - _Entry_type new - _Submission_date 2000-12-12 - _Accession_date 2000-12-13 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - coupling_constants 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 502 - '15N chemical shifts' 124 - 'coupling constants' 80 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Letter to the Editor: Assignments of 1H and 15N resonances of the Pseudomonas -aeruginosa K122-4 pilin monomer -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code . - _PubMed_ID ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Keizer David W . - 2 Kalsiak Michal . . - 4 Suh Jeong-Yong . . - 3 Crump Matthew P . - 5 Irvin Randall T . - 6 Sykes Brian D . - - stop_ - - _Journal_abbreviation "J. Biomol. NMR" - _Journal_volume 19 - _Journal_issue 4 - _Page_first 385 - _Page_last 386 - _Year 2001 - - loop_ - _Keyword - - Pseudomonas - aeruginosa - pilin - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_pilin - _Saveframe_category molecular_system - - _Mol_system_name "Pseudomonas Type IV pilin" - _Abbreviation_common pilin - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - "pilin monomer" $pilin - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'all disulfide bound' - - loop_ - _Biological_function - - "Pilus structural protein" - "Twitching motility" - "Bacteria phage absorption" - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_pilin - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "Pseudomonas Type IV pilin" - _Name_variant . - _Abbreviation_common pilin - _Molecular_mass 13105 - _Mol_thiol_state 'all disulfide bound' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 129 - _Mol_residue_sequence -; -ALEGTEFARAQLSEAMTLAS -GLKTKVSDIFSQDGSCPANT -AATAGIEKDTDINGKYVAKV -TTGGTAAASGGCTIVATMKA -SDVATPLRGKTLTLTLGNAD -KGSYTWACTSNADNKYLPKT -CQTATTTTP -; - - loop_ - _Residue_seq_code - _Residue_author_seq_code - _Residue_label - - 1 22 ALA 2 23 LEU 3 24 GLU 4 24 GLY 5 26 THR - 6 27 GLU 7 28 PHE 8 29 ALA 9 30 ARG 10 31 ALA - 11 32 GLN 12 33 LEU 13 34 SER 14 35 GLU 15 36 ALA - 16 37 MET 17 38 THR 18 39 LEU 19 40 ALA 20 41 SER - 21 42 GLY 22 43 LEU 23 44 LYS 24 45 THR 25 46 LYS - 26 47 VAL 27 48 SER 28 49 ASP 29 50 ILE 30 51 PHE - 31 52 SER 32 53 GLN 33 54 ASP 34 55 GLY 35 56 SER - 36 57 CYS 37 58 PRO 38 59 ALA 39 60 ASN 40 61 THR - 41 62 ALA 42 63 ALA 43 64 THR 44 65 ALA 45 66 GLY - 46 67 ILE 47 68 GLU 48 69 LYS 49 70 ASP 50 71 THR - 51 72 ASP 52 73 ILE 53 74 ASN 54 75 GLY 55 76 LYS - 56 77 TYR 57 78 VAL 58 79 ALA 59 80 LYS 60 81 VAL - 61 82 THR 62 83 THR 63 84 GLY 64 85 GLY 65 86 THR - 66 87 ALA 67 88 ALA 68 89 ALA 69 90 SER 70 91 GLY - 71 92 GLY 72 93 CYS 73 94 THR 74 95 ILE 75 96 VAL - 76 97 ALA 77 98 THR 78 99 MET 79 100 LYS 80 101 ALA - 81 102 SER 82 103 ASP 83 104 VAL 84 105 ALA 85 106 THR - 86 107 PRO 87 108 LEU 88 109 ARG 89 110 GLY 90 111 LYS - 91 112 THR 92 113 LEU 93 114 THR 94 115 LEU 95 116 THR - 96 117 LEU 97 118 GLY 98 119 ASN 99 120 ALA 100 121 ASP - 101 122 LYS 102 123 GLY 103 124 SER 104 125 TYR 105 126 THR - 106 127 TRP 107 128 ALA 108 129 CYS 109 130 THR 110 131 SER - 111 132 ASN 112 133 ALA 113 134 ASP 114 135 ASN 115 136 LYS - 116 137 TYR 117 138 LEU 118 139 PRO 119 140 LYS 120 141 THR - 121 142 CYS 122 143 GLN 123 144 THR 124 145 ALA 125 146 THR - 126 147 THR 127 148 THR 128 149 THR 129 150 PRO - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1HPW "A Chain A, Structure Of A Pilin Monomer FromPseudomonas Aeruginosa: Implications For The Assembly OfPili" 100.00 129 100 100 10e-69 - GenBank AAC63062.1 "type IV pilin precursor [Pseudomonasaeruginosa]" 82.17 157 99 99 6e-64 - PIR A31105 "fimbrial protein precursor - Pseudomonasaeruginosa (strain K122-4)" 82.17 157 99 99 6e-64 - SWISS-PROT P17838 "FMP1_PSEAE Fimbrial protein precursor (Pilin)(Strain P1)" 82.17 157 99 99 6e-64 - - stop_ - -save_ - - - ######################################## - # Molecular bond linkage definitions # - ######################################## - -save_crosslink_bonds - _Saveframe_category crosslink_bonds - - - loop_ - _Bond_order - _Bond_type - _Atom_one_mol_system_component_name - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_atom_name - _Atom_two_mol_system_component_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_atom_name - - single disulfide "pilin monomer" 36 CYS SG "pilin monomer" 72 CYS SG - single disulfide "pilin monomer" 108 CYS SG "pilin monomer" 121 CYS SG - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - _Strain - - $pilin . 287 Eubacteria . Pseudomonas aeruginosa K122-4 - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $pilin 'recombinant technology' . . . . . - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $pilin 2.2 mM . - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_NMRPIPE - _Saveframe_category software - - _Name NMRPIPE - _Version 1.8 - - loop_ - _Task - - "Processing of Spectra" - - stop_ - -save_ - - -save_NMRView - _Saveframe_category software - - _Name NMRView - _Version 4.1.2 - - loop_ - _Task - - "Analysis of spectra" - - stop_ - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model INOVA - _Field_strength 800 - -save_ - - -save_NMR_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model UNITY - _Field_strength 600 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -2D 1H-1H DQFCOSY -2D 1H-1H TOCSY -2D 1H-1H NOESY -2D 1H-13C CT HSQC -2D 1H-15N HSQC -3D 1H-1H-15N NOESY -3D 1H-1H-15N TOCSY -3D HNHA -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_Ex-con_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 5.0 0.1 n/a - temperature 303 0.5 K - - stop_ - -save_ - - -save_Ex-cond_2 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 5.05 0.1 n/a - temperature 303 0.5 K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.0 internal direct . . . . - DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_shift_set_1 - _Saveframe_category assigned_chemical_shifts - - _Details -; -Several unassigned signals were observed that may correspond -to a minor conformational species. -; - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $Ex-con_1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name "pilin monomer" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 2 3 GLU H H 8.51 0.02 1 - 3 3 GLU HA H 4.38 0.02 1 - 4 3 GLU HB2 H 1.96 0.02 2 - 5 3 GLU HB3 H 2.08 0.02 2 - 6 3 GLU HG3 H 2.26 0.02 2 - 8 4 GLY H H 8.65 0.02 1 - 9 4 GLY HA2 H 4.07 0.02 2 - 10 4 GLY HA3 H 4.22 0.02 2 - 11 8 ALA N N 121.37 0.05 1 - 12 8 ALA H H 7.86 0.02 1 - 13 8 ALA HA H 3.61 0.02 1 - 14 8 ALA HB H 1.03 0.02 1 - 15 9 ARG N N 116.87 0.05 1 - 16 9 ARG H H 8.55 0.02 1 - 17 10 ALA N N 122.07 0.05 1 - 18 10 ALA H H 7.75 0.02 1 - 19 10 ALA HA H 4.16 0.02 1 - 20 10 ALA HB H 1.56 0.02 1 - 21 11 GLN N N 119.67 0.05 1 - 22 11 GLN H H 7.53 0.02 1 - 23 11 GLN HA H 3.63 0.02 1 - 24 11 GLN HB3 H 1.86 0.02 2 - 25 11 GLN HG2 H 0.06 0.02 2 - 26 11 GLN HG3 H 1.12 0.02 2 - 27 11 GLN NE2 N 105.50 0.05 1 - 28 11 GLN HE21 H 5.21 0.02 2 - 29 11 GLN HE22 H 6.17 0.02 2 - 30 12 LEU N N 117.77 0.05 1 - 31 12 LEU H H 7.62 0.02 1 - 32 12 LEU HA H 4.26 0.02 1 - 33 12 LEU HB2 H 1.64 0.02 2 - 34 12 LEU HB3 H 1.72 0.02 2 - 35 13 SER N N 114.87 0.05 1 - 36 13 SER H H 8.21 0.02 1 - 37 13 SER HA H 4.11 0.02 1 - 38 14 GLU N N 123.27 0.05 1 - 39 14 GLU H H 7.54 0.02 1 - 40 14 GLU HA H 4.11 0.02 1 - 41 14 GLU HB2 H 2.25 0.02 2 - 42 14 GLU HB3 H 2.67 0.02 2 - 43 15 ALA N N 119.87 0.05 1 - 44 15 ALA H H 7.04 0.02 1 - 45 15 ALA HA H 3.85 0.02 1 - 46 15 ALA HB H 1.62 0.02 1 - 47 16 MET N N 116.37 0.05 1 - 48 16 MET H H 7.69 0.02 1 - 49 16 MET HA H 4.14 0.02 1 - 50 16 MET HB3 H 1.87 0.02 2 - 51 16 MET HG3 H 2.57 0.02 2 - 52 17 THR N N 120.07 0.05 1 - 53 17 THR H H 8.71 0.02 1 - 54 17 THR HA H 4.30 0.02 1 - 55 17 THR HB H 3.86 0.02 1 - 56 17 THR HG2 H 1.24 0.02 1 - 57 18 LEU N N 121.97 0.05 1 - 58 18 LEU H H 8.52 0.02 1 - 59 18 LEU HA H 4.08 0.02 1 - 60 18 LEU HB2 H 1.69 0.02 2 - 61 18 LEU HB3 H 1.81 0.02 2 - 62 18 LEU HG H 1.22 0.02 1 - 63 18 LEU HD1 H 0.76 0.02 2 - 64 18 LEU HD2 H 0.55 0.02 2 - 65 19 ALA N N 119.17 0.05 1 - 66 19 ALA H H 8.41 0.02 1 - 67 19 ALA HA H 3.95 0.02 1 - 68 19 ALA HB H 1.23 0.02 1 - 69 20 SER N N 111.27 0.05 1 - 70 20 SER H H 8.30 0.02 1 - 71 20 SER HA H 3.68 0.02 1 - 72 20 SER HB2 H 3.79 0.02 2 - 73 20 SER HB3 H 4.06 0.02 2 - 74 21 GLY N N 107.37 0.05 1 - 75 21 GLY H H 7.62 0.02 1 - 76 21 GLY HA2 H 4.03 0.02 2 - 77 21 GLY HA3 H 4.04 0.02 2 - 78 22 LEU N N 119.07 0.05 1 - 79 22 LEU H H 7.29 0.02 1 - 80 22 LEU HA H 4.50 0.02 1 - 81 22 LEU HB2 H 1.57 0.02 2 - 82 22 LEU HB3 H 1.79 0.02 2 - 83 22 LEU HG H 1.68 0.02 1 - 84 22 LEU HD1 H 0.81 0.02 2 - 85 22 LEU HD2 H 0.90 0.02 2 - 86 23 LYS N N 118.67 0.05 1 - 87 23 LYS H H 7.03 0.02 1 - 88 23 LYS HA H 3.15 0.02 1 - 89 23 LYS HB3 H 1.44 0.02 2 - 90 24 THR N N 113.27 0.05 1 - 91 24 THR H H 8.23 0.02 1 - 92 24 THR HA H 4.16 0.02 1 - 93 24 THR HB H 4.67 0.02 1 - 94 24 THR HG2 H 1.29 0.02 1 - 95 25 LYS N N 120.97 0.05 1 - 96 25 LYS H H 7.73 0.02 1 - 97 25 LYS HA H 4.22 0.02 1 - 98 25 LYS HB3 H 1.85 0.02 2 - 99 25 LYS HG3 H 1.61 0.02 2 - 100 26 VAL N N 116.77 0.05 1 - 101 26 VAL H H 8.06 0.02 1 - 102 26 VAL HA H 3.68 0.02 1 - 103 26 VAL HB H 2.34 0.02 1 - 104 26 VAL HG1 H 1.14 0.02 2 - 105 27 SER N N 115.07 0.05 1 - 106 27 SER H H 8.94 0.02 1 - 107 27 SER HA H 4.08 0.02 1 - 108 28 ASP N N 124.07 0.05 1 - 109 28 ASP H H 8.76 0.02 1 - 110 28 ASP HA H 4.56 0.02 1 - 111 28 ASP HB2 H 2.70 0.02 2 - 112 28 ASP HB3 H 3.03 0.02 2 - 113 29 ILE N N 121.27 0.05 1 - 114 29 ILE H H 7.54 0.02 1 - 115 29 ILE HA H 3.85 0.02 1 - 116 29 ILE HB H 1.96 0.02 1 - 117 29 ILE HG12 H 1.43 0.02 2 - 118 29 ILE HD1 H 1.02 0.02 1 - 119 30 PHE N N 122.67 0.05 1 - 120 30 PHE H H 8.75 0.02 1 - 121 30 PHE HA H 4.49 0.02 1 - 122 30 PHE HB2 H 2.96 0.02 2 - 123 30 PHE HB3 H 3.27 0.02 2 - 124 30 PHE HD1 H 6.94 0.02 3 - 125 30 PHE HE1 H 7.14 0.02 3 - 126 30 PHE HZ H 7.35 0.02 1 - 127 31 SER N N 114.87 0.05 1 - 128 31 SER H H 8.94 0.02 1 - 129 31 SER HA H 4.07 0.02 1 - 130 31 SER HB2 H 4.27 0.02 2 - 131 32 GLN N N 119.37 0.05 1 - 132 32 GLN H H 7.88 0.02 1 - 133 32 GLN HA H 4.25 0.02 1 - 134 32 GLN HB3 H 2.18 0.02 2 - 135 32 GLN HG2 H 2.43 0.02 2 - 136 32 GLN HG3 H 2.53 0.02 2 - 137 32 GLN NE2 N 111.80 0.05 1 - 138 32 GLN HE21 H 7.45 0.02 2 - 139 32 GLN HE22 H 6.73 0.02 2 - 140 33 ASP N N 115.47 0.05 1 - 141 33 ASP H H 8.59 0.02 1 - 142 33 ASP HA H 4.82 0.02 1 - 143 33 ASP HB2 H 2.62 0.02 2 - 144 33 ASP HB3 H 2.84 0.02 2 - 145 34 GLY N N 109.57 0.05 1 - 146 34 GLY H H 8.15 0.02 1 - 147 34 GLY HA2 H 3.10 0.02 2 - 148 34 GLY HA3 H 3.67 0.02 2 - 150 35 SER H H 7.26 0.02 1 - 151 35 SER HA H 4.64 0.02 1 - 152 35 SER HB2 H 3.59 0.02 2 - 153 35 SER HB3 H 3.70 0.02 2 - 154 36 CYS N N 116.17 0.05 1 - 155 36 CYS H H 8.17 0.02 1 - 156 36 CYS HA H 5.45 0.02 1 - 157 36 CYS HB2 H 2.41 0.02 2 - 158 36 CYS HB3 H 3.34 0.02 2 - 159 37 PRO HA H 4.47 0.02 1 - 160 37 PRO HB2 H 2.10 0.02 2 - 161 37 PRO HB3 H 2.31 0.02 2 - 162 37 PRO HG2 H 1.83 0.02 2 - 163 37 PRO HG3 H 1.89 0.02 2 - 164 37 PRO HD2 H 3.46 0.02 2 - 165 37 PRO HD3 H 3.59 0.02 2 - 166 38 ALA N N 127.87 0.05 1 - 167 38 ALA H H 8.76 0.02 1 - 168 38 ALA HA H 5.14 0.02 1 - 169 38 ALA HB H 1.52 0.02 1 - 170 39 ASN N N 123.17 0.05 1 - 171 39 ASN H H 8.10 0.02 1 - 172 39 ASN HA H 5.29 0.02 1 - 173 39 ASN HB2 H 2.30 0.02 2 - 174 39 ASN HB3 H 3.33 0.02 2 - 175 39 ASN ND2 N 109.80 0.05 1 - 176 39 ASN HD21 H 7.64 0.02 2 - 177 39 ASN HD22 H 7.52 0.02 2 - 178 40 THR N N 110.47 0.05 1 - 179 40 THR H H 7.34 0.02 1 - 180 40 THR HA H 4.08 0.02 1 - 181 40 THR HB H 4.30 0.02 1 - 182 40 THR HG2 H 1.33 0.02 1 - 183 41 ALA N N 121.27 0.05 1 - 184 41 ALA H H 7.81 0.02 1 - 185 41 ALA HA H 4.34 0.02 1 - 186 41 ALA HB H 1.38 0.02 1 - 187 42 ALA N N 122.57 0.05 1 - 188 42 ALA H H 8.61 0.02 1 - 189 42 ALA HA H 4.27 0.02 1 - 190 42 ALA HB H 1.42 0.02 1 - 191 43 THR N N 117.07 0.05 1 - 192 43 THR H H 8.26 0.02 1 - 193 43 THR HA H 4.53 0.02 1 - 194 43 THR HB H 4.14 0.02 1 - 195 43 THR HG2 H 1.43 0.02 1 - 196 44 ALA N N 126.47 0.05 1 - 197 44 ALA H H 8.64 0.02 1 - 198 44 ALA HA H 4.11 0.02 1 - 199 44 ALA HB H 1.45 0.02 1 - 200 45 GLY N N 105.27 0.05 1 - 201 45 GLY H H 8.30 0.02 1 - 202 45 GLY HA2 H 3.71 0.02 2 - 203 45 GLY HA3 H 4.10 0.02 2 - 204 46 ILE N N 122.77 0.05 1 - 205 46 ILE H H 8.25 0.02 1 - 206 46 ILE HA H 4.12 0.02 1 - 207 46 ILE HB H 1.88 0.02 2 - 208 46 ILE HG12 H 1.17 0.02 2 - 209 46 ILE HG13 H 1.64 0.02 2 - 210 46 ILE HG2 H 0.79 0.02 1 - 211 46 ILE HD1 H 0.90 0.02 1 - 212 47 GLU N N 126.87 0.05 1 - 213 47 GLU H H 8.54 0.02 1 - 214 47 GLU HA H 4.11 0.02 1 - 215 47 GLU HB3 H 1.85 0.02 2 - 216 47 GLU HB2 H 2.16 0.02 2 - 217 47 GLU HG3 H 2.43 0.02 2 - 218 48 LYS N N 121.07 0.05 1 - 219 48 LYS H H 8.87 0.02 1 - 220 48 LYS HA H 4.05 0.02 1 - 221 48 LYS HB2 H 2.03 0.02 2 - 222 48 LYS HB3 H 2.27 0.02 2 - 223 49 ASP N N 120.57 0.05 1 - 224 49 ASP H H 7.86 0.02 1 - 225 49 ASP HA H 4.52 0.02 1 - 226 49 ASP HB2 H 3.02 0.02 2 - 227 49 ASP HB3 H 3.13 0.02 2 - 228 50 THR N N 117.87 0.05 1 - 229 50 THR H H 8.58 0.02 1 - 230 50 THR HA H 4.27 0.02 1 - 231 50 THR HB H 4.09 0.02 1 - 232 50 THR HG2 H 1.17 0.02 1 - 233 51 ASP N N 121.37 0.05 1 - 234 51 ASP H H 8.43 0.02 1 - 235 51 ASP HA H 4.77 0.02 1 - 236 51 ASP HB2 H 2.90 0.02 2 - 237 51 ASP HB3 H 3.01 0.02 2 - 238 52 ILE N N 125.57 0.05 1 - 239 52 ILE H H 7.71 0.02 1 - 240 52 ILE HA H 4.08 0.02 1 - 241 52 ILE HB H 2.14 0.02 1 - 242 53 ASN N N 114.67 0.05 1 - 243 53 ASN H H 7.16 0.02 1 - 244 53 ASN HA H 4.43 0.02 1 - 245 53 ASN HB2 H 2.57 0.02 2 - 246 53 ASN HB3 H 2.96 0.02 2 - 247 53 ASN ND2 N 116.10 0.05 1 - 248 53 ASN HD21 H 7.34 0.02 2 - 249 53 ASN HD22 H 6.89 0.02 2 - 250 54 GLY N N 105.47 0.05 1 - 251 54 GLY H H 8.33 0.02 1 - 252 54 GLY HA2 H 3.63 0.02 2 - 253 54 GLY HA3 H 4.43 0.02 2 - 254 55 LYS N N 126.67 0.05 1 - 255 55 LYS H H 10.30 0.02 1 - 256 55 LYS HA H 3.75 0.02 1 - 257 56 TYR N N 117.97 0.05 1 - 258 56 TYR H H 10.69 0.02 1 - 259 56 TYR HA H 4.64 0.02 1 - 260 56 TYR HB2 H 2.76 0.02 2 - 261 56 TYR HB3 H 3.23 0.02 2 - 262 56 TYR HD1 H 7.02 0.02 3 - 263 56 TYR HE1 H 6.81 0.02 3 - 264 57 VAL N N 120.37 0.05 1 - 265 57 VAL H H 6.80 0.02 1 - 266 57 VAL HA H 4.15 0.02 1 - 267 57 VAL HB H 1.48 0.02 1 - 268 57 VAL HG1 H 0.85 0.02 2 - 269 57 VAL HG2 H 1.06 0.02 2 - 270 58 ALA N N 129.67 0.05 1 - 271 58 ALA H H 9.25 0.02 1 - 272 58 ALA HA H 4.18 0.02 1 - 273 58 ALA HB H 1.27 0.02 1 - 274 59 LYS N N 111.37 0.05 1 - 275 59 LYS H H 7.34 0.02 1 - 276 59 LYS HA H 5.09 0.02 1 - 277 59 LYS HB3 H 2.01 0.02 2 - 278 60 VAL N N 119.57 0.05 1 - 279 60 VAL H H 7.55 0.02 1 - 280 60 VAL HA H 4.79 0.02 1 - 281 60 VAL HB H 1.95 0.02 1 - 282 60 VAL HG1 H 0.60 0.02 2 - 283 60 VAL HG2 H 0.76 0.02 2 - 284 61 THR N N 123.47 0.05 1 - 285 61 THR H H 8.95 0.02 1 - 286 61 THR HA H 5.32 0.02 1 - 287 61 THR HB H 3.73 0.02 1 - 288 61 THR HG2 H 1.34 0.02 1 - 289 62 THR N N 124.17 0.05 1 - 290 62 THR H H 9.86 0.02 1 - 291 62 THR HA H 5.41 0.02 1 - 292 62 THR HB H 4.65 0.02 1 - 293 62 THR HG2 H 1.05 0.02 1 - 294 63 GLY N N 111.87 0.05 1 - 295 63 GLY H H 8.70 0.02 1 - 296 63 GLY HA2 H 3.97 0.02 2 - 297 63 GLY HA3 H 4.08 0.02 2 - 298 64 GLY N N 113.17 0.05 1 - 299 64 GLY H H 8.53 0.02 1 - 300 64 GLY HA2 H 3.82 0.02 2 - 301 64 GLY HA3 H 4.79 0.02 2 - 302 65 THR N N 116.17 0.05 1 - 303 65 THR H H 7.82 0.02 1 - 304 65 THR HA H 4.37 0.02 1 - 305 65 THR HB H 3.92 0.02 1 - 306 65 THR HG2 H 1.21 0.02 1 - 307 66 ALA N N 129.47 0.05 1 - 308 66 ALA H H 8.49 0.02 1 - 309 66 ALA HA H 4.34 0.02 1 - 310 66 ALA HB H 1.56 0.02 1 - 311 67 ALA N N 125.77 0.05 1 - 312 67 ALA H H 8.89 0.02 1 - 313 67 ALA HA H 4.69 0.02 1 - 314 67 ALA HB H 1.45 0.02 1 - 315 68 ALA N N 123.37 0.05 1 - 316 68 ALA H H 8.79 0.02 1 - 317 68 ALA HA H 4.18 0.02 1 - 318 68 ALA HB H 1.47 0.02 1 - 319 69 SER N N 103.57 0.05 1 - 320 69 SER H H 7.54 0.02 1 - 321 69 SER HA H 4.34 0.02 1 - 322 69 SER HB2 H 3.75 0.02 2 - 323 69 SER HB3 H 4.16 0.02 2 - 324 70 GLY N N 110.67 0.05 1 - 325 70 GLY H H 7.74 0.02 1 - 326 70 GLY HA2 H 2.50 0.02 2 - 327 70 GLY HA3 H 3.88 0.02 2 - 328 71 GLY N N 109.07 0.05 1 - 329 71 GLY H H 8.09 0.02 1 - 330 71 GLY HA2 H 3.27 0.02 2 - 331 71 GLY HA3 H 4.80 0.02 2 - 332 72 CYS N N 114.67 0.05 1 - 333 72 CYS H H 6.27 0.02 1 - 334 72 CYS HA H 5.02 0.02 1 - 335 72 CYS HB2 H 2.03 0.02 2 - 336 72 CYS HB3 H 3.74 0.02 2 - 337 73 THR N N 111.77 0.05 1 - 338 73 THR H H 8.78 0.02 1 - 339 73 THR HA H 5.73 0.02 1 - 340 73 THR HB H 3.99 0.02 1 - 341 73 THR HG2 H 1.20 0.02 1 - 342 74 ILE N N 120.97 0.05 1 - 343 74 ILE H H 9.09 0.02 1 - 344 74 ILE HA H 4.31 0.02 1 - 345 74 ILE HB H 1.57 0.02 1 - 346 74 ILE HG12 H 1.72 0.02 1 - 347 74 ILE HG13 H 1.72 0.02 1 - 348 74 ILE HG2 H 0.80 0.02 1 - 349 74 ILE HD1 H 0.31 0.02 1 - 350 75 VAL N N 125.57 0.05 1 - 351 75 VAL H H 9.22 0.02 1 - 352 75 VAL HA H 5.16 0.02 1 - 353 75 VAL HB H 1.98 0.02 1 - 354 75 VAL HG1 H 1.05 0.02 2 - 355 75 VAL HG2 H 0.81 0.02 2 - 356 76 ALA N N 134.97 0.05 1 - 357 76 ALA H H 10.15 0.02 1 - 358 76 ALA HA H 5.31 0.02 1 - 359 76 ALA HB H 1.45 0.02 1 - 360 77 THR N N 118.17 0.05 1 - 361 77 THR H H 8.69 0.02 1 - 362 77 THR HA H 4.75 0.02 1 - 363 77 THR HB H 3.81 0.02 1 - 364 77 THR HG2 H 1.21 0.02 1 - 365 78 MET N N 125.07 0.05 1 - 366 78 MET H H 9.25 0.02 1 - 367 78 MET HA H 4.98 0.02 1 - 368 78 MET HB2 H 2.21 0.02 2 - 369 78 MET HB3 H 2.41 0.02 2 - 370 78 MET HG3 H 2.56 0.02 2 - 371 79 LYS N N 118.97 0.05 1 - 372 79 LYS H H 8.40 0.02 1 - 373 79 LYS HA H 4.06 0.02 1 - 374 79 LYS HB3 H 1.86 0.02 2 - 375 79 LYS HG2 H 1.14 0.02 2 - 376 79 LYS HG3 H 1.42 0.02 2 - 377 79 LYS HD3 H 2.29 0.02 2 - 378 80 ALA N N 119.97 0.05 1 - 379 80 ALA H H 8.25 0.02 1 - 380 80 ALA HA H 4.21 0.02 1 - 381 80 ALA HB H 1.43 0.02 1 - 382 81 SER N N 110.47 0.05 1 - 383 81 SER H H 7.63 0.02 1 - 384 81 SER HA H 4.44 0.02 1 - 385 81 SER HB3 H 3.80 0.02 2 - 386 82 ASP N N 115.27 0.05 1 - 387 82 ASP H H 8.66 0.02 1 - 388 82 ASP HA H 4.31 0.02 1 - 389 82 ASP HB3 H 2.95 0.02 2 - 390 83 VAL N N 111.77 0.05 1 - 391 83 VAL H H 7.33 0.02 1 - 392 83 VAL HA H 4.31 0.02 1 - 393 83 VAL HB H 2.00 0.02 1 - 394 83 VAL HG1 H 1.14 0.02 2 - 395 83 VAL HG2 H 0.80 0.02 2 - 397 84 ALA H H 9.61 0.02 1 - 398 84 ALA HA H 4.22 0.02 1 - 399 84 ALA HB H 1.16 0.02 1 - 400 85 THR N N 118.97 0.05 1 - 401 85 THR H H 8.85 0.02 1 - 402 85 THR HA H 3.74 0.02 1 - 403 85 THR HB H 4.31 0.02 1 - 404 85 THR HG2 H 1.17 0.02 1 - 405 86 PRO HA H 4.53 0.02 1 - 406 86 PRO HB3 H 2.50 0.02 2 - 407 86 PRO HG2 H 1.54 0.02 2 - 408 86 PRO HG3 H 1.95 0.02 2 - 409 86 PRO HD2 H 3.39 0.02 2 - 410 86 PRO HD3 H 3.79 0.02 2 - 411 87 LEU N N 114.27 0.05 1 - 412 87 LEU H H 8.04 0.02 1 - 413 87 LEU HA H 4.25 0.02 1 - 414 87 LEU HB2 H 1.41 0.02 2 - 415 87 LEU HB3 H 1.81 0.02 2 - 416 87 LEU HG H 1.03 0.02 1 - 417 87 LEU HD1 H 0.53 0.02 2 - 418 87 LEU HD2 H 0.88 0.02 2 - 419 88 ARG N N 119.17 0.05 1 - 420 88 ARG H H 7.02 0.02 1 - 421 88 ARG HA H 4.05 0.02 1 - 422 88 ARG HB3 H 1.74 0.02 2 - 423 88 ARG HG2 H 1.15 0.02 2 - 424 88 ARG HG3 H 1.33 0.02 2 - 425 89 GLY N N 111.27 0.05 1 - 426 89 GLY H H 7.52 0.02 1 - 427 89 GLY HA2 H 3.79 0.02 2 - 428 89 GLY HA3 H 3.96 0.02 2 - 429 90 LYS N N 119.07 0.05 1 - 430 90 LYS H H 7.67 0.02 1 - 431 90 LYS HA H 4.47 0.02 1 - 432 90 LYS HB2 H 1.81 0.02 2 - 433 90 LYS HB3 H 2.06 0.02 2 - 434 90 LYS HG3 H 1.14 0.02 2 - 435 90 LYS HD3 H 1.53 0.02 2 - 436 91 THR N N 107.97 0.05 1 - 437 91 THR H H 9.32 0.02 1 - 438 91 THR HA H 5.67 0.02 1 - 439 91 THR HB H 4.01 0.02 1 - 440 91 THR HG2 H 1.13 0.02 1 - 441 92 LEU N N 124.57 0.05 1 - 442 92 LEU H H 8.68 0.02 1 - 443 92 LEU HA H 4.88 0.02 1 - 444 92 LEU HB3 H 1.51 0.02 2 - 445 92 LEU HG H 1.82 0.02 1 - 446 92 LEU HD1 H 0.80 0.02 2 - 447 92 LEU HD2 H 0.88 0.02 2 - 448 93 THR N N 124.47 0.05 1 - 449 93 THR H H 9.81 0.02 1 - 450 93 THR HA H 5.30 0.02 1 - 451 93 THR HB H 4.00 0.02 1 - 452 93 THR HG2 H 1.04 0.02 1 - 453 94 LEU N N 125.77 0.05 1 - 454 94 LEU H H 9.53 0.02 1 - 455 94 LEU HA H 5.63 0.02 1 - 456 94 LEU HB2 H 1.45 0.02 2 - 457 94 LEU HB3 H 1.88 0.02 2 - 458 94 LEU HG H 1.57 0.02 1 - 459 94 LEU HD1 H 1.04 0.02 2 - 460 94 LEU HD2 H 0.81 0.02 2 - 461 95 THR N N 118.17 0.05 1 - 462 95 THR H H 8.85 0.02 1 - 463 95 THR HA H 5.15 0.02 1 - 464 95 THR HB H 3.75 0.02 1 - 465 95 THR HG2 H 0.97 0.02 1 - 466 96 LEU N N 133.67 0.05 1 - 467 96 LEU H H 8.79 0.02 1 - 468 96 LEU HA H 3.37 0.02 1 - 469 96 LEU HB2 H -0.04 0.02 2 - 470 96 LEU HB3 H 0.96 0.02 2 - 471 96 LEU HG H 0.58 0.02 1 - 472 96 LEU HD1 H -0.16 0.02 2 - 473 96 LEU HD2 H -0.26 0.02 2 - 474 97 GLY N N 119.17 0.05 1 - 475 97 GLY H H 9.04 0.02 1 - 476 97 GLY HA2 H 3.54 0.02 2 - 477 97 GLY HA3 H 4.81 0.02 2 - 478 98 ASN N N 114.27 0.05 1 - 479 98 ASN H H 8.51 0.02 1 - 480 98 ASN HA H 4.41 0.02 1 - 481 98 ASN HB2 H 2.65 0.02 2 - 482 98 ASN HB3 H 3.35 0.02 2 - 483 98 ASN ND2 N 112.80 0.05 1 - 484 98 ASN HD21 H 6.79 0.02 2 - 485 98 ASN HD22 H 7.86 0.02 2 - 486 99 ALA N N 120.37 0.05 1 - 487 99 ALA H H 8.24 0.02 1 - 488 99 ALA HA H 4.14 0.02 1 - 489 99 ALA HB H 1.15 0.02 1 - 490 100 ASP N N 115.57 0.05 1 - 491 100 ASP H H 9.20 0.02 1 - 492 100 ASP HA H 4.49 0.02 1 - 493 100 ASP HB2 H 2.49 0.02 2 - 494 100 ASP HB3 H 2.70 0.02 2 - 495 101 LYS N N 119.27 0.05 1 - 496 101 LYS H H 7.73 0.02 1 - 497 101 LYS HA H 4.41 0.02 1 - 498 101 LYS HB2 H 1.70 0.02 2 - 499 101 LYS HB3 H 1.99 0.02 2 - 500 101 LYS HG2 H 1.28 0.02 2 - 501 101 LYS HG3 H 1.38 0.02 2 - 502 102 GLY N N 107.37 0.05 1 - 503 102 GLY H H 7.87 0.02 1 - 504 102 GLY HA2 H 4.13 0.02 2 - 505 102 GLY HA3 H 3.75 0.02 2 - 506 103 SER N N 115.57 0.05 1 - 507 103 SER H H 7.59 0.02 1 - 508 103 SER HA H 4.44 0.02 1 - 509 103 SER HB2 H 3.72 0.02 2 - 510 103 SER HB3 H 3.78 0.02 2 - 511 104 TYR N N 121.97 0.05 1 - 512 104 TYR H H 8.15 0.02 1 - 513 104 TYR HA H 4.67 0.02 1 - 514 104 TYR HB2 H 2.80 0.02 2 - 515 104 TYR HB3 H 2.94 0.02 2 - 516 104 TYR HD1 H 7.07 0.02 3 - 517 104 TYR HE1 H 7.02 0.02 3 - 518 105 THR N N 114.97 0.05 1 - 519 105 THR H H 8.40 0.02 1 - 520 105 THR HA H 4.66 0.02 1 - 521 105 THR HB H 4.13 0.02 1 - 522 105 THR HG2 H 1.15 0.02 1 - 523 106 TRP N N 121.67 0.05 1 - 524 106 TRP H H 8.61 0.02 1 - 525 106 TRP HA H 5.22 0.02 1 - 526 106 TRP HB3 H 2.92 0.02 2 - 527 106 TRP HD1 H 7.21 0.02 2 - 528 106 TRP NE1 N 129.10 0.05 1 - 529 106 TRP HE1 H 10.16 0.02 1 - 530 106 TRP HE3 H 7.50 0.02 1 - 531 106 TRP HZ2 H 7.50 0.02 1 - 532 106 TRP HZ3 H 6.77 0.02 1 - 533 106 TRP HH2 H 6.77 0.02 1 - 534 107 ALA N N 127.07 0.05 1 - 535 107 ALA H H 8.64 0.02 1 - 536 107 ALA HA H 4.70 0.02 1 - 537 107 ALA HB H 1.44 0.02 1 - 538 108 CYS N N 124.27 0.05 1 - 539 108 CYS H H 9.23 0.02 1 - 540 108 CYS HA H 5.72 0.02 1 - 541 108 CYS HB2 H 3.18 0.02 2 - 542 108 CYS HB3 H 3.32 0.02 2 - 543 109 THR N N 122.27 0.05 1 - 544 109 THR H H 9.69 0.02 1 - 545 109 THR HA H 5.37 0.02 1 - 546 109 THR HB H 4.21 0.02 1 - 547 109 THR HG2 H 1.17 0.02 1 - 548 110 SER N N 112.17 0.05 1 - 549 110 SER H H 8.25 0.02 1 - 550 110 SER HA H 5.52 0.02 1 - 551 110 SER HB2 H 3.43 0.02 2 - 552 110 SER HB3 H 4.03 0.02 2 - 553 110 SER HG H 5.79 0.02 1 - 554 111 ASN N N 121.77 0.05 1 - 555 111 ASN H H 7.89 0.02 1 - 556 111 ASN HA H 5.09 0.02 1 - 557 111 ASN HB2 H 2.74 0.02 2 - 558 111 ASN HB3 H 3.33 0.02 2 - 559 111 ASN ND2 N 108.60 0.05 1 - 560 111 ASN HD21 H 7.12 0.02 2 - 561 111 ASN HD22 H 7.28 0.02 2 - 562 112 ALA N N 123.47 0.05 1 - 563 112 ALA H H 8.72 0.02 1 - 564 112 ALA HA H 4.48 0.02 1 - 565 112 ALA HB H 1.32 0.02 1 - 566 113 ASP N N 118.17 0.05 1 - 567 113 ASP H H 8.22 0.02 1 - 568 113 ASP HA H 4.33 0.02 1 - 569 113 ASP HB2 H 1.32 0.02 2 - 570 113 ASP HB3 H 2.64 0.02 2 - 571 114 ASN N N 121.07 0.05 1 - 572 114 ASN H H 8.39 0.02 1 - 573 114 ASN HA H 4.21 0.02 1 - 574 114 ASN HB2 H 2.68 0.02 2 - 575 114 ASN HB3 H 2.79 0.02 2 - 576 114 ASN ND2 N 113.30 0.05 1 - 577 114 ASN HD21 H 7.09 0.02 2 - 578 114 ASN HD22 H 7.64 0.02 2 - 579 115 LYS N N 116.57 0.05 1 - 580 115 LYS H H 7.21 0.02 1 - 581 115 LYS HA H 4.29 0.02 1 - 582 115 LYS HB2 H 1.23 0.02 2 - 583 115 LYS HB3 H 1.74 0.02 2 - 585 116 TYR H H 7.65 0.02 1 - 586 116 TYR HA H 4.62 0.02 1 - 587 116 TYR HB2 H 2.50 0.02 2 - 588 116 TYR HB3 H 3.21 0.02 2 - 589 116 TYR HD1 H 7.11 0.02 2 - 590 116 TYR HE1 H 6.83 0.02 2 - 592 117 LEU H H 8.55 0.02 1 - 593 117 LEU HA H 3.99 0.02 1 - 594 117 LEU HB3 H 1.46 0.02 2 - 595 117 LEU HG H 1.30 0.02 2 - 596 117 LEU HD1 H 0.79 0.02 2 - 597 117 LEU HD2 H 0.35 0.02 2 - 598 121 CYS N N 120.17 0.05 1 - 599 121 CYS H H 7.92 0.02 1 - 600 121 CYS HA H 5.11 0.02 1 - 601 121 CYS HB2 H 2.92 0.02 2 - 602 121 CYS HB3 H 3.16 0.02 2 - 603 122 GLN N N 119.97 0.05 1 - 604 122 GLN H H 7.74 0.02 1 - 605 122 GLN HA H 4.67 0.02 1 - 606 122 GLN HB2 H 1.99 0.02 2 - 607 122 GLN HB3 H 2.15 0.02 2 - 608 122 GLN HG2 H 2.36 0.02 2 - 609 122 GLN HG3 H 2.44 0.02 2 - 610 122 GLN NE2 N 112.10 0.05 1 - 611 122 GLN HE21 H 6.75 0.02 2 - 612 122 GLN HE22 H 7.33 0.02 2 - 613 123 THR N N 116.87 0.05 1 - 614 123 THR H H 8.52 0.02 1 - 615 123 THR HA H 4.67 0.02 1 - 616 123 THR HB H 4.16 0.02 1 - 617 123 THR HG2 H 1.31 0.02 1 - 619 124 ALA H H 8.53 0.02 1 - 620 124 ALA HA H 4.49 0.02 1 - 621 124 ALA HB H 1.40 0.02 1 - 623 125 THR H H 8.58 0.02 5 - 624 125 THR HA H 4.10 0.02 5 - 625 125 THR HB H 4.28 0.02 5 - 626 125 THR HG2 H 1.18 0.02 5 - - stop_ - -save_ - - - ######################## - # Coupling constants # - ######################## - -save_J_values_set_1 - _Saveframe_category coupling_constants - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $Ex-con_1 - _Spectrometer_frequency_1H 600 - _Mol_system_component_name "pilin monomer" - - loop_ - _Coupling_constant_ID - _Coupling_constant_code - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_name - _Coupling_constant_value - _Coupling_constant_value_error - - 1 3JHNHA 10 ALA H 10 ALA HA 4.3 0.1 - 2 3JHNHA 11 GLN H 11 GLN HA 4.6 0.1 - 3 3JHNHA 12 LEU H 12 LEU HA 5.1 0.1 - 4 3JHNHA 13 SER H 13 SER HA 3.1 0.1 - 5 3JHNHA 14 GLU H 14 GLU HA 4.8 0.1 - 6 3JHNHA 15 ALA H 15 ALA HA 4.8 0.1 - 7 3JHNHA 16 MET H 16 MET HA 4.6 0.1 - 8 3JHNHA 17 THR H 17 THR HA 3.5 0.1 - 9 3JHNHA 18 LEU H 18 LEU HA 4.6 0.1 - 10 3JHNHA 19 ALA H 19 ALA HA 3.9 0.1 - 11 3JHNHA 20 SER H 20 SER HA 3.3 0.1 - 12 3JHNHA 23 LYS H 23 LYS HA 2.4 0.1 - 13 3JHNHA 24 THR H 24 THR HA 4.4 0.1 - 14 3JHNHA 25 LYS H 25 LYS HA 4.4 0.1 - 15 3JHNHA 26 VAL H 26 LYS HA 5.1 0.1 - 16 3JHNHA 27 ASP H 27 ASP HA 3.1 0.1 - 17 3JHNHA 28 ILE H 28 ILE HA 5.9 0.1 - 18 3JHNHA 29 PHE H 29 PHE HA 3.0 0.1 - 19 3JHNHA 30 GLN H 30 GLN HA 6.9 0.1 - 20 3JHNHA 31 ASP H 31 ASP HA 9.3 0.1 - 21 3JHNHA 33 SER H 33 SER HA 8.8 0.1 - 22 3JHNHA 34 CYS H 34 CYS HA 7.7 0.1 - 23 3JHNHA 35 ALA H 35 ALA HA 8.5 0.1 - 24 3JHNHA 36 ASN H 36 ASN HA 8.0 0.1 - 25 3JHNHA 37 THR H 37 THR HA 6.3 0.1 - 26 3JHNHA 38 ALA H 38 ALA HA 7.7 0.1 - 27 3JHNHA 39 ALA H 39 ALA HA 4.2 0.1 - 28 3JHNHA 40 THR H 40 THR HA 7.6 0.1 - 29 3JHNHA 41 ALA H 41 ALA HA 5.8 0.1 - 30 3JHNHA 43 ILE H 43 ILE HA 8.5 0.1 - 31 3JHNHA 44 LYS H 44 LYS HA 4.3 0.1 - 32 3JHNHA 45 ASP H 45 ASP HA 5.3 0.1 - 33 3JHNHA 46 THR H 46 THR HA 7.9 0.1 - 34 3JHNHA 47 ASP H 47 ASP HA 8.3 0.1 - 35 3JHNHA 48 ILE H 48 ILE HA 9.3 0.1 - 36 3JHNHA 49 ASN H 49 ASN HA 9.3 0.1 - 37 3JHNHA 51 LYS H 51 LYS HA 5.8 0.1 - 38 3JHNHA 52 TYR H 52 TYR HA 9.4 0.1 - 39 3JHNHA 53 VAL H 53 VAL HA 7.6 0.1 - 40 3JHNHA 54 ALA H 54 ALA HA 7.2 0.1 - 41 3JHNHA 55 LYS H 55 LYS HA 5.7 0.1 - 42 3JHNHA 56 VAL H 56 VAL HA 7.8 0.1 - 43 3JHNHA 57 THR H 57 THR HA 8.3 0.1 - 44 3JHNHA 58 THR H 58 THR HA 8.9 0.1 - 45 3JHNHA 61 THR H 61 THR HA 8.9 0.1 - 46 3JHNHA 62 ALA H 62 ALA HA 4.1 0.1 - 47 3JHNHA 63 ALA H 63 ALA HA 8.4 0.1 - 48 3JHNHA 65 SER H 65 SER HA 6.8 0.1 - 49 3JHNHA 68 CYS H 68 CYS HA 5.4 0.1 - 50 3JHNHA 69 THR H 69 THR HA 9.2 0.1 - 51 3JHNHA 70 ILE H 70 ILE HA 9.1 0.1 - 52 3JHNHA 71 VAL H 71 VAL HA 9.2 0.1 - 53 3JHNHA 72 ALA H 72 ALA HA 8.3 0.1 - 54 3JHNHA 73 THR H 73 THR HA 8.9 0.1 - 55 3JHNHA 74 MET H 74 MET HA 5.3 0.1 - 56 3JHNHA 76 ALA H 76 ALA HA 7.2 0.1 - 57 3JHNHA 77 SER H 77 SER HA 7.2 0.1 - 58 3JHNHA 78 ASP H 78 ASP HA 6.7 0.1 - 59 3JHNHA 86 THR H 86 THR HA 8.7 0.1 - 60 3JHNHA 87 LEU H 87 LEU HA 8.0 0.1 - 61 3JHNHA 88 THR H 88 THR HA 8.8 0.1 - 62 3JHNHA 89 LEU H 89 LEU HA 9.1 0.1 - 63 3JHNHA 90 THR H 90 THR HA 9.5 0.1 - 64 3JHNHA 91 LEU H 91 THR HA 5.0 0.1 - 65 3JHNHA 93 ASN H 93 ASN HA 7.0 0.1 - 66 3JHNHA 94 ALA H 94 ALA HA 4.1 0.1 - 67 3JHNHA 95 ASP H 95 ASP HA 7.4 0.1 - 68 3JHNHA 96 LYS H 96 LYS HA 8.7 0.1 - 69 3JHNHA 98 SER H 98 SER HA 7.2 0.1 - 70 3JHNHA 99 TYR H 99 TYR HA 4.6 0.1 - 71 3JHNHA 100 THR H 100 THR HA 8.9 0.1 - 72 3JHNHA 101 TRP H 101 TRP HA 9.4 0.1 - 73 3JHNHA 102 ALA H 102 ALA HA 8.0 0.1 - 74 3JHNHA 103 CYS H 103 CYS HA 8.4 0.1 - 75 3JHNHA 104 THR H 104 THR HA 7.6 0.1 - 76 3JHNHA 105 SER H 105 SER HA 6.7 0.1 - 77 3JHNHA 106 ASN H 106 ASN HA 9.1 0.1 - 78 3JHNHA 107 ALA H 107 ALA HA 7.0 0.1 - 79 3JHNHA 110 LYS H 110 LYS HA 4.7 0.1 - 80 3JHNHA 111 TYR H 111 TYR HA 8.2 0.1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr4944.str.corr b/train_model/shifts/bmr4944.str.corr deleted file mode 100644 index 10653e3..0000000 --- a/train_model/shifts/bmr4944.str.corr +++ /dev/null @@ -1,1436 +0,0 @@ -data_4944 - -#Corrected using PDB structure: 1LJUA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 24 G HA 3.05 3.85 -# 36 S HA 6.12 5.41 -# 37 A HA 3.80 4.88 -# 71 I HA 3.32 4.16 -# 81 L HA 5.77 5.04 -#122 K HA 3.84 2.56 -# -#After reference correction, the following residues still -#have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 7 Y CA 50.78 56.05 -# 13 N CA 59.39 53.64 -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 1 M CB 41.99 33.47 -# 82 C CB 30.78 44.42 -# 87 N CB 38.37 44.40 -# 89 C CB 27.24 42.11 -# -#After reference correction, the following residues still -#have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 5 T C 167.56 172.84 -# 37 A C 180.49 174.76 -#106 P C 181.39 175.69 -#107 A C 172.48 178.15 -#131 R C 184.90 176.45 -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -# 16 R N 125.98 113.63 -# 82 C N 106.39 119.91 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -# 87 N H 8.34 6.26 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.03 0.83 1.07 0.39 -1.15 0.05 -# -#bmr4944.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr4944.str file): -#HA CA CB CO N HN -#N/A +0.95 +0.95 +0.39 -1.15 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 +/-0.17 +/-0.18 +/-0.18 +/-0.36 +/-0.07 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.819 0.949 0.979 0.792 0.829 0.583 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.168 0.930 0.969 0.928 1.951 0.382 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -1H, 13C and 15N backbone resonance assignment of the arsenate reductase from -Staphylococcus aureus in its reduced state. -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Jacobs Doris M. . - 2 Messens Joris . . - 3 Wechselberger Rainer . . - 4 Brosens Elke . . - 5 Wyns Lode . . - 6 Willem Rudolph . . - 7 Martins Jose C. . - - stop_ - - _BMRB_accession_number 4944 - _BMRB_flat_file_name bmr4944.str - _Entry_type new - _Submission_date 2001-01-22 - _Accession_date 2001-01-22 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 244 - '15N chemical shifts' 122 - '13C chemical shifts' 358 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Letter to the Editor: -1H, 13C and 15N backbone resonance assignment of the arsenate reductase -from Staphylococcus aureus in its reduced state -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code . - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Jacobs Doris M. . - 2 Messens Joris . . - 3 Wechselberger Rainer W. . - 4 Brosens Elke . . - 5 Willem Rudolph . . - 6 Wyns Lode . . - 7 Martins Jose C. . - - stop_ - - _Journal_abbreviation "J. Biomol. NMR" - _Journal_volume 20 - _Journal_issue 1 - _Page_first 95 - _Page_last 96 - _Year 2001 - _Details -; - -See references in saveframes ref_1, ref_2, ref-3, and ref_4. -; - - loop_ - _Keyword - - "arsenate" - "arsenate reductase" - "metal-resistance" - "ArsC" - "thioredoxin" - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_ArsC - _Saveframe_category molecular_system - - _Mol_system_name "Arsenate reductase" - _Abbreviation_common ArsC - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - "arsenate reductase" $ArsC - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'all free' - - loop_ - _Biological_function - - "arsenate reductase" - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_ArsC - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "Arsenate reductase" - _Name_variant . - _Abbreviation_common ArsC - _Molecular_mass 14812 - _Mol_thiol_state 'all free' - _Details -; -The N-terminal segment contains a sequence identical -to the conserved consensus sequence in low molecular -weight tyrosine phosphatase. -C82 and C89 have been identified as the redox -pair involved in arsenate reduction. -; - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 131 - _Mol_residue_sequence -; -MDKKTIYFICTGNSCRSQMA -EGWGKEILGEGWNVYSAGIE -THGVNPKAIEAMKEVDIDIS -NHTSDLIDNDILKQSDLVVT -LCSDADNNCPILPPNVKKEH -WGFDDPAGKEWSEFQRVRDE -IKLAIEKFKLR -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 ASP 3 LYS 4 LYS 5 THR - 6 ILE 7 TYR 8 PHE 9 ILE 10 CYS - 11 THR 12 GLY 13 ASN 14 SER 15 CYS - 16 ARG 17 SER 18 GLN 19 MET 20 ALA - 21 GLU 22 GLY 23 TRP 24 GLY 25 LYS - 26 GLU 27 ILE 28 LEU 29 GLY 30 GLU - 31 GLY 32 TRP 33 ASN 34 VAL 35 TYR - 36 SER 37 ALA 38 GLY 39 ILE 40 GLU - 41 THR 42 HIS 43 GLY 44 VAL 45 ASN - 46 PRO 47 LYS 48 ALA 49 ILE 50 GLU - 51 ALA 52 MET 53 LYS 54 GLU 55 VAL - 56 ASP 57 ILE 58 ASP 59 ILE 60 SER - 61 ASN 62 HIS 63 THR 64 SER 65 ASP - 66 LEU 67 ILE 68 ASP 69 ASN 70 ASP - 71 ILE 72 LEU 73 LYS 74 GLN 75 SER - 76 ASP 77 LEU 78 VAL 79 VAL 80 THR - 81 LEU 82 CYS 83 SER 84 ASP 85 ALA - 86 ASP 87 ASN 88 ASN 89 CYS 90 PRO - 91 ILE 92 LEU 93 PRO 94 PRO 95 ASN - 96 VAL 97 LYS 98 LYS 99 GLU 100 HIS - 101 TRP 102 GLY 103 PHE 104 ASP 105 ASP - 106 PRO 107 ALA 108 GLY 109 LYS 110 GLU - 111 TRP 112 SER 113 GLU 114 PHE 115 GLN - 116 ARG 117 VAL 118 ARG 119 ASP 120 GLU - 121 ILE 122 LYS 123 LEU 124 ALA 125 ILE - 126 GLU 127 LYS 128 PHE 129 LYS 130 LEU - 131 ARG - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1LJL "A Chain A, Wild Type Pi258 S. Aureus ArsenateReductase" 100.00 131 100 100 3e-74 - PDB 1LK0 "A Chain A, Disulfide Intermediate Of C89lArsenate Reductase From Pi258" 100.00 131 99 99 4e-73 - PDB 1JF8 "A Chain A, X-Ray Structure Of Reduced C10s,C15a Arsenate Reductase From Pi258" 100.00 131 98 98 4e-72 - PDB 1LJU "A Chain A, X-Ray Structure Of C15a ArsenateReductase From Pi258 Complexed With Arsenite" 100.00 131 98 98 6e-72 - PDB 1RXE "A Chain A, Arsc Complexed With Mnb" 100.00 131 98 98 6e-71 - PDB 1RXI "A Chain A, Pi258 Arsenate Reductase (Arsc)Triple Mutant C10sC15AC82S" 100.00 131 98 98 6e-71 - DBJ BAB43887.1 "arsenate reductase [Staphylococcusaureus subsp. aureus N315]" 100.00 131 100 100 3e-74 - EMBL CAG39708.1 "arsenate reductase [Staphylococcusaureus subsp. aureus MRSA252]" 100.00 131 100 100 3e-74 - GenBank AAA25638.1 "arsenate reductase [Plasmid pI258]" 100.00 131 100 100 3e-74 - PIR A53641 "arsenate reductase (EC 1.-.-.-) -Staphylococcus aureus plasmid pI258" 100.77 130 98 98 7e-72 - PIR D41903 "arsenate reductase (EC 1.-.-.-) -Staphylococcus aureus plasmid pI258" 100.00 131 100 100 3e-74 - REF NP_395554.1 "arsenate reductase [Staphylococcusaureus subsp. aureus N315]" 100.00 131 100 100 3e-74 - REF YP_040129.1 "arsenate reductase [Staphylococcusaureus subsp. aureus MRSA252]" 100.00 131 100 100 3e-74 - SWISS-PROT P30330 "ARSC_STAAN Arsenate reductase (Arsenical pumpmodifier)" 100.00 131 100 100 3e-74 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - _Plasmid - _Gene_mnemonic - - $ArsC 'Staphylococcus aureus' 1280 Eubacteria . Staphylococcus aureus pI258 ars - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_type - _Vector_name - - $ArsC 'recombinant technology' "E. coli" Escherichia coli BL21 plasmid pET11a - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $ArsC 1.8 mM "[U-95% 13C; U-98% 15N]" - DTT 1.0 mM . - EDTA 0.1 mM . - K2SO4 50 mM . - 'potassium phosphate buffer' 50 mM . - - stop_ - -save_ - - -save_sample_2 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $ArsC 1.8 mM "[U-98% 15N]" - DTT 1.0 mM . - EDTA 0.1 mM . - K2SO4 50 mM . - 'potassium phosphate buffer' 50 mM . - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_FELIX - _Saveframe_category software - - _Name FELIX - _Version 97.0 - - loop_ - _Task - - "processing" - "manual peak picking" - "manual assignment" - - stop_ - - _Details "commercial software from MSI (San Diege, CA)" - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model AMX - _Field_strength 500 - -save_ - - -save_NMR_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DRX - _Field_strength 600 - -save_ - - -save_NMR_spectrometer_3 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model Inova - _Field_strength 750 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -1H-15N HSQC -1H-15N HSQC-TOCSY -1H-15N HSQC-NOESY -HNCA -HNCO -HN(CO)CA -HN(CA)CO -CBCA(CO)NH -HNCACB -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_Ex-cond_1 - _Saveframe_category sample_conditions - - _Details -; -ArsC is sensitive to oxidation. Therefore all sample preparation -was performed under reducing conditions, i.e. using argon flushed -solutions to which DTT was added, at all times -; - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 6.7 0.1 n/a - temperature 298 0.5 K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.0 internal direct . . . . - DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 - DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_shift_set_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - $sample_2 - - stop_ - - _Sample_conditions_label $Ex-cond_1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name "arsenate reductase" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 MET C C 175.06 0.2 1 - 2 1 MET CA C 58.31 0.2 1 - 3 1 MET CB C 41.87 0.2 1 - 4 2 ASP H H 7.93 0.2 1 - 5 2 ASP HA H 4.38 0.02 1 - 6 2 ASP C C 177.17 0.2 1 - 7 2 ASP CA C 55.06 0.2 1 - 8 2 ASP N N 115.67 0.2 1 - 9 2 ASP CB C 38.97 0.2 1 - 10 3 LYS H H 8.29 0.2 1 - 11 3 LYS HA H 4.11 0.02 1 - 12 3 LYS C C 174.59 0.2 1 - 13 3 LYS CA C 56.47 0.2 1 - 14 3 LYS N N 121.42 0.2 1 - 15 3 LYS CB C 34.71 0.2 1 - 16 4 LYS H H 7.23 0.2 1 - 17 4 LYS HA H 4.27 0.02 1 - 18 4 LYS C C 172.01 0.2 1 - 19 4 LYS CA C 55.46 0.2 1 - 20 4 LYS N N 123.15 0.2 1 - 21 4 LYS CB C 33.70 0.2 1 - 22 5 THR H H 9.89 0.2 1 - 23 5 THR HA H 5.56 0.02 1 - 24 5 THR C C 167.56 0.2 1 - 25 5 THR CA C 63.05 0.2 1 - 26 5 THR N N 117.97 0.2 1 - 27 5 THR CB C 71.15 0.2 1 - 28 6 ILE H H 9.25 0.2 1 - 29 6 ILE HA H 5.46 0.02 1 - 30 6 ILE C C 173.18 0.2 1 - 31 6 ILE CA C 57.96 0.2 1 - 32 6 ILE N N 129.80 0.2 1 - 33 6 ILE CB C 40.78 0.2 1 - 34 7 TYR H H 8.23 0.2 1 - 35 7 TYR HA H 5.31 0.02 1 - 36 7 TYR C C 173.65 0.2 1 - 37 7 TYR CA C 50.90 0.2 1 - 38 7 TYR N N 129.56 0.2 1 - 39 7 TYR CB C 40.28 0.2 1 - 40 8 PHE H H 8.98 0.2 1 - 41 8 PHE HA H 4.98 0.02 1 - 42 8 PHE CA C 57.48 0.2 1 - 43 8 PHE N N 124.87 0.2 1 - 44 8 PHE CB C 40.78 0.2 1 - 45 9 ILE H H 9.16 0.2 1 - 46 9 ILE HA H 5.56 0.02 1 - 47 9 ILE CA C 57.99 0.2 1 - 48 9 ILE N N 120.93 0.2 1 - 49 9 ILE CB C 40.78 0.2 1 - 50 10 CYS H H 8.51 0.2 1 - 51 10 CYS HA H 4.60 0.02 1 - 52 10 CYS CA C 56.98 0.2 1 - 53 10 CYS N N 126.23 0.2 1 - 54 10 CYS CB C 29.65 0.2 1 - 55 11 THR H H 8.56 0.2 1 - 56 11 THR CA C 65.58 0.2 1 - 57 11 THR N N 115.88 0.2 1 - 58 11 THR CB C 67.61 0.2 1 - 59 12 GLY H H 8.11 0.2 1 - 60 12 GLY CA C 42.81 0.2 1 - 61 12 GLY N N 108.98 0.2 1 - 62 13 ASN H H 8.06 0.2 1 - 63 13 ASN CA C 59.51 0.2 1 - 64 13 ASN N N 117.11 0.2 1 - 65 13 ASN CB C 39.77 0.2 1 - 66 14 SER H H 8.61 0.2 1 - 67 14 SER CA C 60.02 0.2 1 - 68 14 SER N N 116.00 0.2 1 - 69 14 SER CB C 65.58 0.2 1 - 70 15 CYS H H 9.23 0.2 1 - 71 15 CYS CA C 60.02 0.2 1 - 72 15 CYS N N 119.21 0.2 1 - 73 15 CYS CB C 28.13 0.2 1 - 74 16 ARG H H 10.50 0.2 1 - 75 16 ARG CA C 60.02 0.2 1 - 76 16 ARG N N 125.98 0.2 1 - 77 16 ARG CB C 31.67 0.2 1 - 78 17 SER H H 9.61 0.2 1 - 79 17 SER CA C 60.02 0.2 1 - 80 17 SER N N 112.18 0.2 1 - 81 17 SER CB C 61.03 0.2 1 - 82 18 GLN H H 6.04 0.2 1 - 83 18 GLN HA H 4.44 0.02 1 - 84 18 GLN C C 173.65 0.2 1 - 85 18 GLN CA C 57.48 0.2 1 - 86 18 GLN N N 119.70 0.2 1 - 87 18 GLN CB C 27.12 0.2 1 - 88 19 MET H H 8.27 0.2 1 - 89 19 MET HA H 3.87 0.02 1 - 90 19 MET C C 177.87 0.2 1 - 91 19 MET CA C 60.02 0.2 1 - 92 19 MET N N 118.34 0.2 1 - 93 19 MET CB C 33.19 0.2 1 - 94 20 ALA H H 8.38 0.2 1 - 95 20 ALA HA H 3.58 0.02 1 - 96 20 ALA C C 178.81 0.2 1 - 97 20 ALA CA C 54.95 0.2 1 - 98 20 ALA N N 120.31 0.2 1 - 99 20 ALA CB C 15.98 0.2 1 - 100 21 GLU H H 7.83 0.2 1 - 101 21 GLU HA H 3.88 0.02 1 - 102 21 GLU C C 178.81 0.2 1 - 103 21 GLU CA C 59.00 0.2 1 - 104 21 GLU N N 118.34 0.2 1 - 105 21 GLU CB C 29.14 0.2 1 - 106 22 GLY H H 8.37 0.2 1 - 107 22 GLY HA2 H 3.83 0.02 2 - 108 22 GLY HA3 H 3.27 0.02 2 - 109 22 GLY C C 175.06 0.2 1 - 110 22 GLY CA C 47.36 0.2 1 - 111 22 GLY N N 104.54 0.2 1 - 112 23 TRP H H 8.92 0.2 1 - 113 23 TRP HA H 4.80 0.02 1 - 114 23 TRP C C 180.45 0.2 1 - 115 23 TRP CA C 59.00 0.2 1 - 116 23 TRP N N 120.56 0.2 1 - 117 23 TRP CB C 32.18 0.2 1 - 118 24 GLY H H 9.42 0.2 1 - 119 24 GLY HA2 H 3.72 0.02 2 - 120 24 GLY HA3 H 2.44 0.02 2 - 121 24 GLY C C 173.89 0.2 1 - 122 24 GLY CA C 47.45 0.2 1 - 123 24 GLY N N 107.87 0.2 1 - 124 25 LYS H H 8.36 0.2 1 - 125 25 LYS HA H 4.09 0.02 1 - 126 25 LYS C C 179.51 0.2 1 - 127 25 LYS CA C 60.02 0.2 1 - 128 25 LYS N N 121.55 0.2 1 - 129 25 LYS CB C 32.18 0.2 1 - 130 26 GLU H H 7.14 0.2 1 - 131 26 GLU HA H 4.29 0.02 1 - 132 26 GLU C C 178.58 0.2 1 - 133 26 GLU CA C 58.50 0.2 1 - 134 26 GLU N N 117.73 0.2 1 - 135 26 GLU CB C 30.15 0.2 1 - 136 27 ILE H H 8.97 0.2 1 - 137 27 ILE HA H 4.03 0.02 1 - 138 27 ILE C C 178.58 0.2 1 - 139 27 ILE CA C 63.53 0.2 1 - 140 27 ILE N N 117.23 0.2 1 - 141 27 ILE CB C 39.77 0.2 1 - 142 28 LEU H H 8.70 0.2 1 - 143 28 LEU HA H 4.43 0.02 1 - 144 28 LEU C C 181.99 0.2 1 - 145 28 LEU CA C 54.95 0.2 1 - 146 28 LEU N N 116.74 0.2 1 - 147 28 LEU CB C 39.77 0.2 1 - 148 29 GLY H H 7.07 0.2 1 - 149 29 GLY HA2 H 4.22 0.02 1 - 150 29 GLY HA3 H 4.22 0.02 1 - 151 29 GLY C C 173.65 0.2 1 - 152 29 GLY CA C 46.41 0.2 1 - 153 29 GLY N N 104.54 0.2 1 - 154 30 GLU H H 8.49 0.2 1 - 155 30 GLU HA H 4.21 0.02 1 - 156 30 GLU C C 177.87 0.2 1 - 157 30 GLU CA C 58.50 0.2 1 - 158 30 GLU N N 117.97 0.2 1 - 159 30 GLU CB C 29.14 0.2 1 - 160 31 GLY H H 8.42 0.2 1 - 161 31 GLY HA2 H 4.32 0.02 2 - 162 31 GLY HA3 H 3.74 0.02 2 - 163 31 GLY C C 171.78 0.2 1 - 164 31 GLY CA C 44.83 0.2 1 - 165 31 GLY N N 104.91 0.2 1 - 166 32 TRP H H 8.04 0.2 1 - 167 32 TRP HA H 5.33 0.02 1 - 168 32 TRP C C 175.53 0.2 1 - 169 32 TRP CA C 55.97 0.2 1 - 170 32 TRP N N 119.82 0.2 1 - 171 32 TRP CB C 31.17 0.2 1 - 172 33 ASN H H 9.90 0.2 1 - 173 33 ASN HA H 4.96 0.02 1 - 174 33 ASN C C 172.48 0.2 1 - 175 33 ASN CA C 52.42 0.2 1 - 176 33 ASN N N 121.05 0.2 1 - 177 33 ASN CB C 39.77 0.2 1 - 178 34 VAL H H 8.27 0.2 1 - 179 34 VAL HA H 4.68 0.02 1 - 180 34 VAL C C 173.89 0.2 1 - 181 34 VAL CA C 60.52 0.2 1 - 182 34 VAL N N 123.52 0.2 1 - 183 34 VAL CB C 33.19 0.2 1 - 184 35 TYR H H 8.38 0.2 1 - 185 35 TYR HA H 5.12 0.02 1 - 186 35 TYR C C 174.12 0.2 1 - 187 35 TYR CA C 54.95 0.2 1 - 188 35 TYR N N 124.26 0.2 1 - 189 35 TYR CB C 43.82 0.2 1 - 190 36 SER H H 9.40 0.2 1 - 191 36 SER HA H 6.15 0.02 1 - 192 36 SER C C 171.78 0.2 1 - 193 36 SER CA C 57.48 0.2 1 - 194 36 SER N N 115.38 0.2 1 - 195 36 SER CB C 68.62 0.2 1 - 196 37 ALA H H 8.87 0.2 1 - 197 37 ALA HA H 3.83 0.02 1 - 198 37 ALA C C 180.49 0.2 1 - 199 37 ALA CA C 51.41 0.2 1 - 200 37 ALA N N 121.92 0.2 1 - 201 37 ALA CB C 24.08 0.2 1 - 202 38 GLY H H 8.62 0.2 1 - 203 38 GLY HA2 H 4.94 0.02 2 - 204 38 GLY HA3 H 3.31 0.02 2 - 205 38 GLY CA C 42.30 0.2 1 - 206 38 GLY N N 103.68 0.2 1 - 207 39 ILE CA C 63.56 0.2 1 - 208 39 ILE CB C 38.25 0.2 1 - 209 40 GLU H H 8.13 0.2 1 - 210 40 GLU CA C 53.94 0.2 1 - 211 40 GLU N N 116.25 0.2 1 - 212 40 GLU CB C 33.19 0.2 1 - 213 41 THR H H 8.00 0.2 1 - 214 41 THR CA C 58.50 0.2 1 - 215 41 THR N N 108.48 0.2 1 - 216 41 THR CB C 70.14 0.2 1 - 217 43 GLY H H 7.54 0.2 1 - 218 43 GLY HA2 H 4.47 0.02 2 - 219 43 GLY HA3 H 3.85 0.02 2 - 220 43 GLY C C 171.31 0.2 1 - 221 43 GLY CA C 44.33 0.2 1 - 222 43 GLY N N 108.11 0.2 1 - 223 44 VAL H H 8.84 0.2 1 - 224 44 VAL HA H 3.82 0.02 1 - 225 44 VAL C C 175.76 0.2 1 - 226 44 VAL CA C 64.07 0.2 1 - 227 44 VAL N N 121.55 0.2 1 - 228 44 VAL CB C 32.18 0.2 1 - 229 45 ASN H H 8.62 0.2 1 - 230 45 ASN HA H 4.51 0.02 1 - 231 45 ASN C C 175.06 0.2 1 - 232 45 ASN CA C 51.41 0.2 1 - 233 45 ASN N N 129.93 0.2 1 - 234 45 ASN CB C 39.77 0.2 1 - 235 46 PRO C C 180.68 0.2 1 - 236 46 PRO CA C 65.08 0.2 1 - 237 46 PRO CB C 33.19 0.2 1 - 238 47 LYS H H 8.55 0.2 1 - 239 47 LYS HA H 3.97 0.02 1 - 240 47 LYS C C 180.45 0.2 1 - 241 47 LYS CA C 58.50 0.2 1 - 242 47 LYS N N 116.99 0.2 1 - 243 47 LYS CB C 31.67 0.2 1 - 244 48 ALA H H 7.84 0.2 1 - 245 48 ALA HA H 4.22 0.02 1 - 246 48 ALA C C 181.87 0.2 1 - 247 48 ALA CA C 54.55 0.2 1 - 248 48 ALA N N 121.42 0.2 1 - 249 48 ALA CB C 18.51 0.2 1 - 250 49 ILE H H 7.25 0.2 1 - 251 49 ILE HA H 3.29 0.02 1 - 252 49 ILE C C 176.23 0.2 1 - 253 49 ILE CA C 65.08 0.2 1 - 254 49 ILE N N 117.36 0.2 1 - 255 49 ILE CB C 37.24 0.2 1 - 256 50 GLU H H 8.09 0.2 1 - 257 50 GLU HA H 3.97 0.02 1 - 258 50 GLU C C 180.21 0.2 1 - 259 50 GLU CA C 59.00 0.2 1 - 260 50 GLU N N 121.42 0.2 1 - 261 50 GLU CB C 29.65 0.2 1 - 262 51 ALA H H 8.71 0.2 1 - 263 51 ALA HA H 4.20 0.02 1 - 264 51 ALA C C 182.09 0.2 1 - 265 51 ALA CA C 55.46 0.2 1 - 266 51 ALA N N 122.78 0.2 1 - 267 51 ALA CB C 16.99 0.2 1 - 268 52 MET H H 7.63 0.2 1 - 269 52 MET HA H 4.50 0.02 1 - 270 52 MET C C 179.28 0.2 1 - 271 52 MET CA C 54.45 0.2 1 - 272 52 MET N N 115.02 0.2 1 - 273 52 MET CB C 28.63 0.2 1 - 274 53 LYS H H 8.13 0.2 1 - 275 53 LYS HA H 3.88 0.02 1 - 276 53 LYS C C 181.86 0.2 1 - 277 53 LYS CA C 59.00 0.2 1 - 278 53 LYS N N 123.76 0.2 1 - 279 53 LYS CB C 31.63 0.2 1 - 280 54 GLU H H 7.59 0.2 1 - 281 54 GLU HA H 4.15 0.02 1 - 282 54 GLU C C 178.11 0.2 1 - 283 54 GLU CA C 59.00 0.2 1 - 284 54 GLU N N 118.10 0.2 1 - 285 54 GLU CB C 30.15 0.2 1 - 286 55 VAL H H 7.17 0.2 1 - 287 55 VAL HA H 4.61 0.02 1 - 288 55 VAL C C 172.01 0.2 1 - 289 55 VAL CA C 59.51 0.2 1 - 290 55 VAL N N 108.98 0.2 1 - 291 55 VAL CB C 29.65 0.2 1 - 292 56 ASP H H 7.78 0.2 1 - 293 56 ASP HA H 4.22 0.02 1 - 294 56 ASP C C 173.66 0.2 1 - 295 56 ASP CA C 55.46 0.2 1 - 296 56 ASP N N 114.52 0.2 1 - 297 56 ASP CB C 38.76 0.2 1 - 298 57 ILE H H 7.76 0.2 1 - 299 57 ILE HA H 4.06 0.02 1 - 300 57 ILE C C 172.95 0.2 1 - 301 57 ILE CA C 59.51 0.2 1 - 302 57 ILE N N 118.96 0.2 1 - 303 57 ILE CB C 38.76 0.2 1 - 304 58 ASP H H 8.82 0.2 1 - 305 58 ASP HA H 4.50 0.02 1 - 306 58 ASP C C 177.17 0.2 1 - 307 58 ASP CA C 52.42 0.2 1 - 308 58 ASP N N 127.34 0.2 1 - 309 58 ASP CB C 40.78 0.2 1 - 310 59 ILE H H 8.32 0.2 1 - 311 59 ILE HA H 4.16 0.02 1 - 312 59 ILE C C 176.23 0.2 1 - 313 59 ILE CA C 60.02 0.2 1 - 314 59 ILE N N 119.82 0.2 1 - 315 59 ILE CB C 36.23 0.2 1 - 316 60 SER H H 8.71 0.2 1 - 317 60 SER HA H 4.77 0.02 1 - 318 60 SER C C 173.89 0.2 1 - 319 60 SER CA C 61.53 0.2 1 - 320 60 SER N N 119.08 0.2 1 - 321 60 SER CB C 62.55 0.2 1 - 322 61 ASN H H 8.30 0.2 1 - 323 61 ASN HA H 5.05 0.02 1 - 324 61 ASN C C 175.53 0.2 1 - 325 61 ASN CA C 52.42 0.2 1 - 326 61 ASN N N 117.48 0.2 1 - 327 61 ASN CB C 38.25 0.2 1 - 328 62 HIS H H 7.63 0.2 1 - 329 62 HIS HA H 4.65 0.02 1 - 330 62 HIS C C 174.35 0.2 1 - 331 62 HIS CA C 55.97 0.2 1 - 332 62 HIS N N 120.81 0.2 1 - 333 62 HIS CB C 29.65 0.2 1 - 334 63 THR H H 8.84 0.2 1 - 335 63 THR HA H 4.43 0.02 1 - 336 63 THR C C 172.72 0.2 1 - 337 63 THR CA C 59.51 0.2 1 - 338 63 THR N N 111.19 0.2 1 - 339 63 THR CB C 69.63 0.2 1 - 340 64 SER H H 8.62 0.2 1 - 341 64 SER HA H 4.80 0.02 1 - 342 64 SER C C 171.78 0.2 1 - 343 64 SER CA C 55.97 0.2 1 - 344 64 SER N N 118.34 0.2 1 - 345 64 SER CB C 63.56 0.2 1 - 346 65 ASP H H 10.28 0.2 1 - 347 65 ASP HA H 5.09 0.02 1 - 348 65 ASP CA C 53.94 0.2 1 - 349 65 ASP N N 130.92 0.2 1 - 350 65 ASP CB C 46.35 0.2 1 - 351 66 LEU H H 8.07 0.2 1 - 352 66 LEU HA H 4.91 0.02 1 - 353 66 LEU C C 179.98 0.2 1 - 354 66 LEU CA C 53.44 0.2 1 - 355 66 LEU N N 120.81 0.2 1 - 356 66 LEU CB C 42.81 0.2 1 - 357 67 ILE H H 7.87 0.2 1 - 358 67 ILE HA H 3.34 0.02 1 - 359 67 ILE C C 173.42 0.2 1 - 360 67 ILE CA C 63.56 0.2 1 - 361 67 ILE N N 120.93 0.2 1 - 362 67 ILE CB C 37.75 0.2 1 - 363 68 ASP H H 8.32 0.2 1 - 364 68 ASP HA H 4.80 0.02 1 - 365 68 ASP C C 176.70 0.2 1 - 366 68 ASP CA C 51.92 0.2 1 - 367 68 ASP N N 129.06 0.2 1 - 368 68 ASP CB C 42.81 0.2 1 - 369 69 ASN H H 9.12 0.2 1 - 370 69 ASN HA H 4.30 0.02 1 - 371 69 ASN C C 177.64 0.2 1 - 372 69 ASN CA C 55.97 0.2 1 - 373 69 ASN N N 126.10 0.2 1 - 374 69 ASN CB C 38.76 0.2 1 - 375 70 ASP H H 8.51 0.2 1 - 376 70 ASP HA H 4.41 0.02 1 - 377 70 ASP C C 179.75 0.2 1 - 378 70 ASP CA C 56.98 0.2 1 - 379 70 ASP N N 119.20 0.2 1 - 380 70 ASP CB C 39.77 0.2 1 - 381 71 ILE H H 7.37 0.2 1 - 382 71 ILE HA H 3.35 0.02 1 - 383 71 ILE C C 181.39 0.2 1 - 384 71 ILE CA C 63.56 0.2 1 - 385 71 ILE N N 120.93 0.2 1 - 386 71 ILE CB C 36.23 0.2 1 - 387 72 LEU H H 8.14 0.2 1 - 388 72 LEU HA H 3.88 0.02 1 - 389 72 LEU C C 180.22 0.2 1 - 390 72 LEU CA C 58.50 0.2 1 - 391 72 LEU N N 121.79 0.2 1 - 392 72 LEU CB C 42.30 0.2 1 - 393 73 LYS H H 7.42 0.2 1 - 394 73 LYS HA H 3.98 0.02 1 - 395 73 LYS C C 177.40 0.2 1 - 396 73 LYS CA C 59.00 0.2 1 - 397 73 LYS N N 112.18 0.2 1 - 398 73 LYS CB C 32.18 0.2 1 - 399 74 GLN H H 7.18 0.2 1 - 400 74 GLN HA H 4.33 0.02 1 - 401 74 GLN C C 176.00 0.2 1 - 402 74 GLN CA C 54.45 0.2 1 - 403 74 GLN N N 115.88 0.2 1 - 404 74 GLN CB C 30.15 0.2 1 - 405 75 SER H H 7.32 0.2 1 - 406 75 SER HA H 3.94 0.02 1 - 407 75 SER C C 172.01 0.2 1 - 408 75 SER CA C 61.53 0.2 1 - 409 75 SER N N 117.23 0.2 1 - 410 75 SER CB C 63.55 0.2 1 - 411 76 ASP H H 9.12 0.2 1 - 412 76 ASP HA H 4.66 0.02 1 - 413 76 ASP C C 176.23 0.2 1 - 414 76 ASP CA C 56.47 0.2 1 - 415 76 ASP N N 122.66 0.2 1 - 416 76 ASP CB C 42.30 0.2 1 - 417 77 LEU H H 7.80 0.2 1 - 418 77 LEU HA H 4.41 0.02 1 - 419 77 LEU C C 171.55 0.2 1 - 420 77 LEU CA C 54.45 0.2 1 - 421 77 LEU N N 120.44 0.2 1 - 422 77 LEU CB C 45.34 0.2 1 - 423 78 VAL H H 8.82 0.2 1 - 424 78 VAL HA H 4.71 0.02 1 - 425 78 VAL C C 172.48 0.2 1 - 426 78 VAL CA C 60.02 0.2 1 - 427 78 VAL N N 127.34 0.2 1 - 428 78 VAL CB C 33.19 0.2 1 - 429 79 VAL H H 8.42 0.2 1 - 430 79 VAL HA H 4.70 0.02 1 - 431 79 VAL C C 176.47 0.2 1 - 432 79 VAL CA C 59.00 0.2 1 - 433 79 VAL N N 126.59 0.2 1 - 434 79 VAL CB C 33.70 0.2 1 - 435 80 THR H H 8.90 0.2 1 - 436 80 THR HA H 5.31 0.02 1 - 437 80 THR C C 176.23 0.2 1 - 438 80 THR CA C 58.50 0.2 1 - 439 80 THR N N 116.74 0.2 1 - 440 80 THR CB C 69.13 0.2 1 - 441 81 LEU H H 7.95 0.2 1 - 442 81 LEU HA H 5.80 0.02 1 - 443 81 LEU CA C 55.97 0.2 1 - 444 81 LEU N N 120.44 0.2 1 - 445 81 LEU CB C 44.33 0.2 1 - 446 82 CYS H H 7.63 0.2 1 - 447 82 CYS HA H 4.46 0.02 1 - 448 82 CYS C C 172.25 0.2 1 - 449 82 CYS CA C 56.98 0.2 1 - 450 82 CYS N N 106.39 0.2 1 - 451 82 CYS CB C 30.66 0.2 1 - 452 83 SER HA H 4.54 0.02 1 - 453 83 SER C C 176.00 0.2 1 - 454 83 SER CA C 62.55 0.2 1 - 455 83 SER CB C 62.55 0.2 1 - 456 84 ASP H H 8.74 0.2 1 - 457 84 ASP HA H 4.40 0.02 1 - 458 84 ASP C C 176.47 0.2 1 - 459 84 ASP CA C 57.48 0.2 1 - 460 84 ASP N N 121.55 0.2 1 - 461 84 ASP CB C 40.78 0.2 1 - 462 85 ALA H H 7.58 0.2 1 - 463 85 ALA HA H 4.22 0.02 1 - 464 85 ALA C C 178.34 0.2 1 - 465 85 ALA CA C 54.45 0.2 1 - 466 85 ALA N N 120.93 0.2 1 - 467 85 ALA CB C 18.51 0.2 1 - 468 86 ASP H H 7.91 0.2 1 - 469 86 ASP HA H 4.38 0.02 1 - 470 86 ASP C C 176.23 0.2 1 - 471 86 ASP CA C 57.99 0.2 1 - 472 86 ASP N N 117.23 0.2 1 - 473 86 ASP CB C 41.79 0.2 1 - 474 87 ASN H H 8.29 0.2 1 - 475 87 ASN HA H 4.44 0.02 1 - 476 87 ASN C C 174.36 0.2 1 - 477 87 ASN CA C 54.95 0.2 1 - 478 87 ASN N N 115.14 0.2 1 - 479 87 ASN CB C 38.25 0.2 1 - 480 88 ASN H H 7.51 0.2 1 - 481 88 ASN HA H 4.61 0.02 1 - 482 88 ASN C C 175.76 0.2 1 - 483 88 ASN CA C 53.02 0.2 1 - 484 88 ASN N N 115.63 0.2 1 - 485 88 ASN CB C 39.26 0.2 1 - 486 89 CYS H H 7.16 0.2 1 - 487 89 CYS HA H 4.90 0.02 1 - 488 89 CYS CA C 57.48 0.2 1 - 489 89 CYS N N 122.78 0.2 1 - 490 89 CYS CB C 27.12 0.2 1 - 491 90 PRO C C 173.89 0.2 1 - 492 90 PRO CA C 62.55 0.2 1 - 493 90 PRO CB C 32.18 0.2 1 - 494 91 ILE H H 7.99 0.2 1 - 495 91 ILE HA H 3.99 0.02 1 - 496 91 ILE C C 175.76 0.2 1 - 497 91 ILE CA C 59.54 0.2 1 - 498 91 ILE N N 120.19 0.2 1 - 499 91 ILE CB C 35.04 0.2 1 - 500 92 LEU H H 8.28 0.2 1 - 501 92 LEU HA H 4.68 0.02 1 - 502 92 LEU C C 173.42 0.2 1 - 503 92 LEU CA C 51.92 0.2 1 - 504 92 LEU N N 128.32 0.2 1 - 505 92 LEU CB C 41.28 0.2 1 - 506 94 PRO C C 176.70 0.2 1 - 507 94 PRO CA C 64.07 0.2 1 - 508 94 PRO CB C 32.18 0.2 1 - 509 95 ASN H H 8.36 0.2 1 - 510 95 ASN HA H 4.55 0.02 1 - 511 95 ASN C C 173.89 0.2 1 - 512 95 ASN CA C 53.94 0.2 1 - 513 95 ASN N N 112.43 0.2 1 - 514 95 ASN CB C 37.24 0.2 1 - 515 96 VAL H H 7.42 0.2 1 - 516 96 VAL HA H 4.02 0.02 1 - 517 96 VAL C C 174.36 0.2 1 - 518 96 VAL CA C 63.05 0.2 1 - 519 96 VAL N N 122.29 0.2 1 - 520 96 VAL CB C 32.68 0.2 1 - 521 97 LYS H H 7.56 0.2 1 - 522 97 LYS HA H 4.27 0.02 1 - 523 97 LYS C C 173.89 0.2 1 - 524 97 LYS CA C 55.46 0.2 1 - 525 97 LYS N N 127.71 0.2 1 - 526 97 LYS CB C 33.19 0.2 1 - 527 98 LYS H H 8.29 0.2 1 - 528 98 LYS HA H 6.03 0.02 1 - 529 98 LYS C C 175.76 0.2 1 - 530 98 LYS CA C 53.94 0.2 1 - 531 98 LYS N N 122.41 0.2 1 - 532 98 LYS CB C 34.71 0.2 1 - 533 99 GLU H H 8.96 0.2 1 - 534 99 GLU HA H 4.50 0.02 1 - 535 99 GLU C C 172.01 0.2 1 - 536 99 GLU CA C 54.95 0.2 1 - 537 99 GLU N N 124.87 0.2 1 - 538 99 GLU CB C 35.22 0.2 1 - 539 100 HIS H H 8.60 0.2 1 - 540 100 HIS HA H 5.38 0.02 1 - 541 100 HIS C C 173.19 0.2 1 - 542 100 HIS CA C 53.44 0.2 1 - 543 100 HIS N N 119.94 0.2 1 - 544 100 HIS CB C 30.15 0.2 1 - 545 101 TRP H H 8.41 0.2 1 - 546 101 TRP HA H 4.85 0.02 1 - 547 101 TRP CA C 51.92 0.2 1 - 548 101 TRP N N 131.16 0.2 1 - 549 101 TRP CB C 30.15 0.2 1 - 550 102 GLY H H 7.35 0.2 1 - 551 102 GLY HA2 H 3.77 0.02 2 - 552 102 GLY HA3 H 3.16 0.02 2 - 553 102 GLY CA C 46.35 0.2 1 - 554 102 GLY N N 104.91 0.2 1 - 555 103 PHE H H 8.04 0.2 1 - 556 103 PHE HA H 4.70 0.02 1 - 557 103 PHE C C 173.42 0.2 1 - 558 103 PHE CA C 57.48 0.2 1 - 559 103 PHE N N 119.94 0.2 1 - 560 103 PHE CB C 43.31 0.2 1 - 561 104 ASP H H 9.40 0.2 1 - 562 104 ASP HA H 4.32 0.02 1 - 563 104 ASP C C 177.17 0.2 1 - 564 104 ASP CA C 53.94 0.2 1 - 565 104 ASP N N 125.98 0.2 1 - 566 104 ASP CB C 40.78 0.2 1 - 567 105 ASP H H 8.51 0.2 1 - 568 105 ASP HA H 4.31 0.02 1 - 569 105 ASP CA C 50.40 0.2 1 - 570 105 ASP N N 118.46 0.2 1 - 571 105 ASP CB C 41.79 0.2 1 - 572 106 PRO C C 181.39 0.2 1 - 573 106 PRO CA C 62.55 0.2 1 - 574 106 PRO CB C 30.15 0.2 1 - 575 107 ALA H H 7.65 0.2 1 - 576 107 ALA HA H 4.24 0.02 1 - 577 107 ALA C C 172.48 0.2 1 - 578 107 ALA CA C 54.45 0.2 1 - 579 107 ALA N N 121.05 0.2 1 - 580 107 ALA CB C 18.51 0.2 1 - 581 108 GLY H H 8.92 0.2 1 - 582 108 GLY HA2 H 4.10 0.02 2 - 583 108 GLY HA3 H 3.85 0.02 2 - 584 108 GLY C C 171.78 0.2 1 - 585 108 GLY CA C 45.34 0.2 1 - 586 108 GLY N N 110.21 0.2 1 - 587 109 LYS H H 8.16 0.2 1 - 588 109 LYS HA H 4.64 0.02 1 - 589 109 LYS C C 175.30 0.2 1 - 590 109 LYS CA C 53.94 0.2 1 - 591 109 LYS N N 119.94 0.2 1 - 592 109 LYS CB C 33.19 0.2 1 - 593 110 GLU H H 8.58 0.2 1 - 594 110 GLU HA H 4.39 0.02 1 - 595 110 GLU C C 177.40 0.2 1 - 596 110 GLU CA C 55.97 0.2 1 - 597 110 GLU N N 117.23 0.2 1 - 598 110 GLU CB C 30.15 0.2 1 - 599 111 TRP H H 8.96 0.2 1 - 600 111 TRP HA H 4.80 0.02 1 - 601 111 TRP C C 177.87 0.2 1 - 602 111 TRP CA C 59.51 0.2 1 - 603 111 TRP N N 123.27 0.2 1 - 604 111 TRP CB C 30.15 0.2 1 - 605 112 SER H H 8.71 0.2 1 - 606 112 SER HA H 4.43 0.02 1 - 607 112 SER C C 178.34 0.2 1 - 608 112 SER CA C 60.52 0.2 1 - 609 112 SER N N 111.32 0.2 1 - 610 112 SER CB C 62.04 0.2 1 - 611 113 GLU H H 8.06 0.2 1 - 612 113 GLU HA H 4.50 0.02 1 - 613 113 GLU C C 179.75 0.2 1 - 614 113 GLU CA C 57.48 0.2 1 - 615 113 GLU N N 122.66 0.2 1 - 616 113 GLU CB C 29.65 0.2 1 - 617 114 PHE H H 7.41 0.2 1 - 618 114 PHE HA H 3.45 0.02 1 - 619 114 PHE C C 179.04 0.2 1 - 620 114 PHE CA C 63.05 0.2 1 - 621 114 PHE N N 119.57 0.2 1 - 622 114 PHE CB C 38.76 0.2 1 - 623 115 GLN H H 7.26 0.2 1 - 624 115 GLN HA H 3.20 0.02 1 - 625 115 GLN C C 176.23 0.2 1 - 626 115 GLN CA C 59.00 0.2 1 - 627 115 GLN N N 115.01 0.2 1 - 628 115 GLN CB C 29.14 0.2 1 - 629 116 ARG H H 8.01 0.2 1 - 630 116 ARG HA H 3.81 0.02 1 - 631 116 ARG C C 180.22 0.2 1 - 632 116 ARG CA C 59.51 0.2 1 - 633 116 ARG N N 117.73 0.2 1 - 634 116 ARG CB C 29.65 0.2 1 - 635 117 VAL H H 7.93 0.2 1 - 636 117 VAL HA H 4.19 0.02 1 - 637 117 VAL C C 177.40 0.2 1 - 638 117 VAL CA C 67.10 0.2 1 - 639 117 VAL N N 118.83 0.2 1 - 640 117 VAL CB C 31.67 0.2 1 - 641 118 ARG H H 7.85 0.2 1 - 642 118 ARG HA H 4.06 0.02 1 - 643 118 ARG C C 180.68 0.2 1 - 644 118 ARG CA C 60.52 0.2 1 - 645 118 ARG N N 119.08 0.2 1 - 646 118 ARG CB C 31.15 0.2 1 - 647 119 ASP H H 8.02 0.2 1 - 648 119 ASP HA H 4.60 0.02 1 - 649 119 ASP C C 180.22 0.2 1 - 650 119 ASP CA C 56.98 0.2 1 - 651 119 ASP N N 121.30 0.2 1 - 652 119 ASP CB C 39.26 0.2 1 - 653 120 GLU H H 8.60 0.2 1 - 654 120 GLU HA H 3.98 0.02 1 - 655 120 GLU C C 182.09 0.2 1 - 656 120 GLU CA C 59.00 0.2 1 - 657 120 GLU N N 124.87 0.2 1 - 658 120 GLU CB C 29.65 0.2 1 - 659 121 ILE H H 8.15 0.2 1 - 660 121 ILE HA H 3.30 0.02 1 - 661 121 ILE C C 176.93 0.2 1 - 662 121 ILE CA C 65.58 0.2 1 - 663 121 ILE N N 122.78 0.2 1 - 664 121 ILE CB C 36.73 0.2 1 - 665 122 LYS H H 7.20 0.2 1 - 666 122 LYS HA H 3.87 0.02 1 - 667 122 LYS C C 177.87 0.2 1 - 668 122 LYS CA C 60.02 0.2 1 - 669 122 LYS N N 120.07 0.2 1 - 670 122 LYS CB C 32.18 0.2 1 - 671 123 LEU H H 7.17 0.2 1 - 672 123 LEU HA H 3.91 0.02 1 - 673 123 LEU C C 179.75 0.2 1 - 674 123 LEU CA C 56.97 0.2 1 - 675 123 LEU N N 116.62 0.2 1 - 676 123 LEU CB C 41.29 0.2 1 - 677 124 ALA H H 7.61 0.2 1 - 678 124 ALA HA H 3.78 0.02 1 - 679 124 ALA C C 182.79 0.2 1 - 680 124 ALA CA C 54.45 0.2 1 - 681 124 ALA N N 120.19 0.2 1 - 682 124 ALA CB C 18.01 0.2 1 - 683 125 ILE H H 7.99 0.2 1 - 684 125 ILE HA H 3.76 0.02 1 - 685 125 ILE C C 177.63 0.2 1 - 686 125 ILE CA C 65.08 0.2 1 - 687 125 ILE N N 120.68 0.2 1 - 688 125 ILE CB C 36.73 0.2 1 - 689 126 GLU H H 8.66 0.2 1 - 690 126 GLU HA H 3.81 0.02 1 - 691 126 GLU C C 181.39 0.2 1 - 692 126 GLU CA C 60.02 0.2 1 - 693 126 GLU N N 121.42 0.2 1 - 694 126 GLU CB C 29.14 0.2 1 - 695 127 LYS H H 8.19 0.2 1 - 696 127 LYS HA H 3.86 0.02 1 - 697 127 LYS C C 181.39 0.2 1 - 698 127 LYS CA C 59.00 0.2 1 - 699 127 LYS N N 117.36 0.2 1 - 700 127 LYS CB C 31.67 0.2 1 - 701 128 PHE H H 7.79 0.2 1 - 702 128 PHE HA H 4.04 0.02 1 - 703 128 PHE C C 177.87 0.2 1 - 704 128 PHE CA C 61.03 0.2 1 - 705 128 PHE N N 121.79 0.2 1 - 706 128 PHE CB C 39.26 0.2 1 - 707 129 LYS H H 8.04 0.2 1 - 708 129 LYS HA H 4.42 0.02 1 - 709 129 LYS C C 176.94 0.2 1 - 710 129 LYS CA C 58.50 0.2 1 - 711 129 LYS N N 119.82 0.2 1 - 712 129 LYS CB C 32.68 0.2 1 - 713 130 LEU H H 7.04 0.2 1 - 714 130 LEU HA H 4.23 0.02 1 - 715 130 LEU C C 176.94 0.2 1 - 716 130 LEU CA C 54.45 0.2 1 - 717 130 LEU N N 116.25 0.2 1 - 718 130 LEU CB C 42.30 0.2 1 - 719 131 ARG H H 7.17 0.2 1 - 720 131 ARG HA H 3.79 0.02 1 - 721 131 ARG C C 184.90 0.2 1 - 722 131 ARG CA C 59.51 0.2 1 - 723 131 ARG N N 125.24 0.2 1 - 724 131 ARG CB C 30.66 0.2 1 - - stop_ - -save_ - - -####################################### -# Cited references within the entry # -####################################### - -save_ref_1 - _Saveframe_category citation - - _MEDLINE_UI_code 93028484 - _Citation_full -; - -Ji G, Silver S. -Reduction of arsenate to arsenite by the ArsC protein -of the arsenic resistance operon of Staphylococcus -aureus plasmid pI258. -Proc Natl Acad Sci U S A. 1992 Oct 15;89(20):9474-8. -; - -save_ - - -save_ref_2 - _Saveframe_category citation - - _MEDLINE_UI_code 94271784 - _Citation_full -; - -Ji G, Garber EA, Armes LG, Chen CM, Fuchs JA, Silver S. -Arsenate reductase of Staphylococcus aureus plasmid pI258. -Biochemistry. 1994 Jun 14;33(23):7294-9. -; - -save_ - - -save_ref_3 - _Saveframe_category citation - - _MEDLINE_UI_code 20143288 - _Citation_full -; - -Messens J, Hayburn G, Brosens E, Laus G, Wyns L. -Development of a downstream process for the isolation -of Staphylococcus aureus arsenate reductase overproduced -in Escherichia coli. -J Chromatogr B Biomed Sci Appl. 2000 Jan 14;737(1-2):167-78. -; - -save_ - - -save_ref_4 - _Saveframe_category citation - - _MEDLINE_UI_code 20074536 - _Citation_full -; - -Messens J, Hayburn G, Desmyter A, Laus G, Wyns L. -The essential catalytic redox couple in arsenate -reductase from Staphylococcus aureus. -Biochemistry. 1999 Dec 21;38(51):16857-65. -; - -save_ - diff --git a/train_model/shifts/bmr4966.str.corr b/train_model/shifts/bmr4966.str.corr deleted file mode 100644 index 0a93448..0000000 --- a/train_model/shifts/bmr4966.str.corr +++ /dev/null @@ -1,1050 +0,0 @@ -data_4966 - -#Corrected using PDB structure: 1H0JB -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 38 C HA 5.93 5.13 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.05 2.23 N/A N/A N/A -0.05 -# -#bmr4966.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr4966.str file): -#HA CA CB CO N HN -#N/A +2.23 N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.04 +/-0.25 N/A N/A N/A +/-0.10 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.890 0.939 N/A N/A N/A 0.725 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.162 0.927 N/A N/A N/A 0.364 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -1H and 13C Chemical Shift Assignments for Cardiotoxin A3 from Naja Atra at -Neutral pH -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Sue Shih-Che . . - 2 Wu Wen-guey . . - - stop_ - - _BMRB_accession_number 4966 - _BMRB_flat_file_name bmr4966.str - _Entry_type new - _Submission_date 2001-03-06 - _Accession_date 2001-03-06 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 366 - '13C chemical shifts' 59 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Dynamic Characterization of the Water binding loop in the P-type Cardiotoxin: -Implicatoin for the Role of Bound Water -; - _Citation_status submitted - _Citation_type journal - _MEDLINE_UI_code . - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Sue Shih-Che . . - 2 Jarrell Harold C. . - 3 Brisson Jean-Robert . . - 4 Wu Wen-guey . . - - stop_ - - _Journal_abbreviation "J. Biol. Chem." - _Journal_volume ? - _Journal_issue ? - _Page_first ? - _Page_last ? - _Year ? - _Details -; -This paper describes a comprehensive NMR analysis of the structure and -dynamics of P-type cardiotoxin and its bound water by using triple-quantum -17O NMR, NOE/ROE 2D NMR, and 13C T1 relaxation. -; - - loop_ - _Keyword - - "Cardiotoxin" - "bound water molecule" - "water binding loop" - "order parameter" - "13C relaxation" - "triple-quantum filtered" - "17O NMR" - "residence time" - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_CTX_A3 - _Saveframe_category molecular_system - - _Mol_system_name "Cardiotoxin A3" - _Abbreviation_common "CTX A3" - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - "cardiotoxin A3" $CTX_A3 - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'all disulfide bound' - - loop_ - _Biological_function - - hemolysis - "depolarization of muscular cell" - "membrane binding protein" - "heparin binding protien" - "protein with one bound water" - - stop_ - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1I02 ? . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_CTX_A3 - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "Cardiotoxin A3" - _Name_variant . - _Abbreviation_common "CTX A3" - _Molecular_mass 6741 - _Mol_thiol_state 'all disulfide bound' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 60 - _Mol_residue_sequence -; -LKCNKLVPLFYKTCPAGKNL -CYKMFMVATPKVPVKRGCID -VCPKSSLLVKYVCCNTDRCN -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 LEU 2 LYS 3 CYS 4 ASN 5 LYS - 6 LEU 7 VAL 8 PRO 9 LEU 10 PHE - 11 TYR 12 LYS 13 THR 14 CYS 15 PRO - 16 ALA 17 GLY 18 LYS 19 ASN 20 LEU - 21 CYS 22 TYR 23 LYS 24 MET 25 PHE - 26 MET 27 VAL 28 ALA 29 THR 30 PRO - 31 LYS 32 VAL 33 PRO 34 VAL 35 LYS - 36 ARG 37 GLY 38 CYS 39 ILE 40 ASP - 41 VAL 42 CYS 43 PRO 44 LYS 45 SER - 46 SER 47 LEU 48 LEU 49 VAL 50 LYS - 51 TYR 52 VAL 53 CYS 54 CYS 55 ASN - 56 THR 57 ASP 58 ARG 59 CYS 60 ASN - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-06-17 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1H0J "A Chain A, Structural Basis Of TheMembrane-Induced Cardiotoxin A3 Oligomerization" 100.00 60 100 100 2e-31 - PDB 1I02 "A Chain A, Nmr Structure Of Ctx A3 AtNeutral Ph (20 Structures)" 100.00 60 100 100 2e-31 - PDB 2CRS "Cardiotoxin Iii (Nmr, 13 Structures)" 100.00 60 100 100 2e-31 - PDB 2CRT "Cardiotoxin Iii (Nmr, Minimized AverageStructure)" 100.00 60 100 100 2e-31 - EMBL CAA07686.1 "cardiotoxin 3 precursor protein [Najaatra]" 74.07 81 100 100 2e-31 - EMBL CAB42055.1 "cardiotoxin-3 [Naja atra]" 74.07 81 100 100 2e-31 - EMBL CAA90963.1 "cardiotoxin 3 [Naja naja]" 74.07 81 98 98 5e-30 - EMBL CAB42053.1 "cardiotoxin-31 [Naja atra]" 74.07 81 98 100 5e-31 - GenBank AAA49386.1 cardiotoxin 74.07 81 100 100 2e-31 - GenBank AAB01541.1 "cardiotoxin III" 74.07 81 100 100 2e-31 - GenBank AAB18382.1 "cardiotoxin 3' [Naja atra]" 74.07 81 100 100 2e-31 - GenBank AAC27688.1 "cardiotoxin-3 [Naja sputatrix]" 74.07 81 100 100 2e-31 - GenBank AAC61314.1 "cardiotoxin 3 precursor [Najasputatrix]" 74.07 81 100 100 2e-31 - PIR JK0222 "cytotoxin 10 - monocled cobra" 100.00 60 100 100 2e-31 - PIR A44335 "cardiotoxin - Malayan spitting cobra" 74.07 81 100 100 2e-31 - PIR H3NJ3F "cytotoxin 3 precursor [validated] -Chinese cobra" 74.07 81 100 100 2e-31 - PRF 0406231A toxin,cardio 100.00 60 100 100 2e-31 - PRF 2207174B cardiotoxin:ISOTYPE=III 74.07 81 98 98 5e-30 - SWISS-PROT P60301 "CTX3_NAJAT Cytotoxin 3 precursor(Cardiotoxin 3) (CTX-3) (Cardiotoxin analog III) (CTXIII)" 74.07 81 100 100 2e-31 - SWISS-PROT P60302 "CTX3_NAJSP Cardiotoxin 3 precursor (CTX-3)(Ctx3)" 74.07 81 100 100 2e-31 - SWISS-PROT P60303 "CTX4_NAJKA Cytotoxin IV precursor" 74.07 81 100 100 2e-31 - SWISS-PROT Q02454 "CTX_NAJSP Cardiotoxin precursor" 74.07 81 100 100 2e-31 - SWISS-PROT Q98959 "CX3A_NAJAT Cardiotoxin 3a precursor(Cardiotoxin-31) (Ctx-31)" 74.07 81 98 100 5e-31 - - stop_ - -save_ - - - ######################################## - # Molecular bond linkage definitions # - ######################################## - -save_crosslink_bonds - _Saveframe_category crosslink_bonds - - - loop_ - _Bond_order - _Bond_type - _Atom_one_mol_system_component_name - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_atom_name - _Atom_two_mol_system_component_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_atom_name - - single disulfide "cardiotoxin A3" 3 CYS SG "cardiotoxin A3" 21 CYS SG - single disulfide "cardiotoxin A3" 14 CYS SG "cardiotoxin A3" 38 CYS SG - single disulfide "cardiotoxin A3" 42 CYS SG "cardiotoxin A3" 53 CYS SG - single disulfide "cardiotoxin A3" 54 CYS SG "cardiotoxin A3" 59 CYS SG - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - _Secretion - _Details - - $CTX_A3 "Taiwan cobra" 8656 Eukaryota Metazoa cobra "naja atra" venom -; -Cobra Venom were purchased from Sigma. Further purification by open column and -HPLC was proceeded to get pure cardiotoxin A3 compound. -; - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - _Details - - $CTX_A3 'purified from the natural source' . . . . . "purified from cobra venom" - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details -; -10mM phosphate buffer was added to maintain the pH value at 6.0. -; - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $CTX_A3 5 mM . - "phosphate buffer" 10 mM . - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_XWINNMR - _Saveframe_category software - - _Name XWINNMR - _Version 2.01 - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer BRUKER - _Model DRX - _Field_strength 600 - -save_ - - -save_NMR_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer BRUKER - _Model DMX - _Field_strength 500 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -COSY -NOESY -TOCSY -HSQC -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_CTX_A3_condition - _Saveframe_category sample_conditions - - _Details -; -There is no indication of protein aggregation or degradation -as judged by the 1H NMR spectral quailty during the experimental -(25C, up to week) and storage time (4C, up to months). The -assignments of 13C have been collected from the natural abundance -nucleii. -; - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 5.96 0.05 n/a - temperature 300 0.5 K - 'ionic strength' 0.03 0.005 M - pressure 1.013 . atm - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 - DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_shift_set_1 - _Saveframe_category assigned_chemical_shifts - - _Details -; -The chemical Shift of Cardiotoxin A3 at pH 3.0 have been determinted in 1994. -But it was later demonstrated that the assignments were based on at least 9 -wrongly assigned signals out of the 60 amino acid residues. -The correct assignment of all proton resonance were achieved now at pH 6.0 -and 27C. -; - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $CTX_A3_condition - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name "cardiotoxin A3" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 LEU HA H 4.17 0.01 1 - 2 1 LEU HB2 H 1.59 0.01 1 - 3 1 LEU HB3 H 1.54 0.01 1 - 4 1 LEU HG H 1.58 0.01 1 - 5 1 LEU HD1 H 0.84 0.01 2 - 6 1 LEU HD2 H 0.78 0.01 2 - 7 1 LEU CA C 54.49 0.15 1 - 8 2 LYS H H 8.64 0.01 1 - 9 2 LYS HA H 5.48 0.01 1 - 10 2 LYS HB2 H 1.42 0.01 1 - 11 2 LYS HB3 H 1.42 0.01 1 - 12 2 LYS HG2 H 1.25 0.01 1 - 13 2 LYS HG3 H 1.25 0.01 1 - 14 2 LYS HE2 H 2.86 0.01 1 - 15 2 LYS HE3 H 2.86 0.01 1 - 16 2 LYS CA C 54.10 0.15 1 - 17 3 CYS H H 8.86 0.01 1 - 18 3 CYS HA H 5.16 0.01 1 - 19 3 CYS HB2 H 2.87 0.01 2 - 20 3 CYS HB3 H 2.47 0.01 2 - 21 3 CYS CA C 51.72 0.15 1 - 22 4 ASN H H 9.68 0.01 1 - 23 4 ASN HA H 5.08 0.01 1 - 24 4 ASN HB2 H 2.77 0.01 2 - 25 4 ASN HB3 H 2.33 0.01 2 - 26 4 ASN HD21 H 7.71 0.01 2 - 27 4 ASN HD22 H 6.56 0.01 2 - 28 4 ASN CA C 54.45 0.15 1 - 29 5 LYS H H 8.01 0.01 1 - 30 5 LYS HA H 4.27 0.01 1 - 31 5 LYS HB2 H 1.62 0.01 1 - 32 5 LYS HB3 H 1.62 0.01 1 - 33 5 LYS HG2 H 1.40 0.01 2 - 34 5 LYS HG3 H 1.26 0.01 2 - 35 5 LYS HD2 H 2.21 0.01 1 - 36 5 LYS HD3 H 2.21 0.01 1 - 37 5 LYS HE2 H 2.92 0.01 1 - 38 5 LYS HE3 H 2.92 0.01 1 - 39 5 LYS CA C 55.06 0.15 1 - 40 6 LEU H H 8.34 0.01 1 - 41 6 LEU HA H 3.68 0.01 1 - 42 6 LEU HB2 H 1.67 0.01 2 - 43 6 LEU HB3 H 1.60 0.01 2 - 44 6 LEU HG H 1.83 0.01 1 - 45 6 LEU HD1 H 0.88 0.01 1 - 46 6 LEU HD2 H 0.72 0.01 1 - 47 6 LEU CA C 59.10 0.15 1 - 48 7 VAL H H 7.65 0.01 1 - 49 7 VAL HA H 4.42 0.01 1 - 50 7 VAL HB H 2.28 0.01 1 - 51 7 VAL HG1 H 1.05 0.01 1 - 52 7 VAL HG2 H 1.05 0.01 1 - 53 7 VAL CA C 59.71 0.15 1 - 54 8 PRO HA H 4.54 0.01 1 - 55 8 PRO HB2 H 2.17 0.01 2 - 56 8 PRO HB3 H 1.98 0.01 2 - 57 8 PRO HG2 H 1.84 0.01 1 - 58 8 PRO HG3 H 1.84 0.01 1 - 59 8 PRO HD2 H 4.05 0.01 2 - 60 8 PRO HD3 H 3.85 0.01 2 - 61 8 PRO CA C 65.59 0.15 1 - 62 9 LEU H H 6.62 0.01 1 - 63 9 LEU HA H 3.96 0.01 1 - 64 9 LEU HB2 H 1.03 0.01 1 - 65 9 LEU HB3 H 1.03 0.01 1 - 66 9 LEU HG H 1.33 0.01 1 - 67 9 LEU HD1 H 0.76 0.01 2 - 68 9 LEU HD2 H 0.72 0.01 2 - 69 9 LEU CA C 56.32 0.15 1 - 70 10 PHE H H 8.14 0.01 1 - 71 10 PHE HA H 4.86 0.01 1 - 72 10 PHE HB2 H 3.23 0.01 2 - 73 10 PHE HB3 H 2.86 0.01 2 - 74 10 PHE HD1 H 7.29 0.01 1 - 75 10 PHE HD2 H 7.29 0.01 1 - 76 10 PHE HE1 H 7.35 0.01 1 - 77 10 PHE HE2 H 7.35 0.01 1 - 78 10 PHE HZ H 7.32 0.01 1 - 79 10 PHE CA C 55.69 0.15 1 - 80 11 TYR H H 8.21 0.01 1 - 81 11 TYR HA H 5.44 0.01 1 - 82 11 TYR HB2 H 2.93 0.01 2 - 83 11 TYR HB3 H 2.69 0.01 2 - 84 11 TYR HD1 H 6.75 0.01 1 - 85 11 TYR HD2 H 6.75 0.01 1 - 86 11 TYR HE1 H 6.81 0.01 1 - 87 11 TYR HE2 H 6.81 0.01 1 - 88 11 TYR CA C 55.54 0.15 1 - 89 12 LYS H H 9.09 0.01 1 - 90 12 LYS HA H 4.83 0.01 1 - 91 12 LYS HB2 H 1.71 0.01 1 - 92 12 LYS HB3 H 1.71 0.01 1 - 93 12 LYS HG2 H 1.38 0.01 2 - 94 12 LYS HG3 H 1.20 0.01 2 - 95 12 LYS HD2 H 1.86 0.01 1 - 96 12 LYS HD3 H 1.86 0.01 1 - 97 12 LYS CA C 53.78 0.15 1 - 98 13 THR H H 8.87 0.01 1 - 99 13 THR HA H 4.71 0.01 1 - 100 13 THR HB H 4.07 0.01 1 - 101 13 THR HG2 H 1.28 0.01 1 - 102 13 THR CA C 62.95 0.15 1 - 103 14 CYS H H 9.18 0.01 1 - 104 14 CYS HA H 5.00 0.01 1 - 105 14 CYS HB2 H 3.55 0.01 2 - 106 14 CYS HB3 H 2.83 0.01 2 - 107 14 CYS CA C 51.78 0.15 1 - 108 15 PRO HA H 4.63 0.01 1 - 109 15 PRO HB2 H 2.42 0.01 2 - 110 15 PRO HB3 H 2.19 0.01 2 - 111 15 PRO HG2 H 1.98 0.01 2 - 112 15 PRO HG3 H 1.90 0.01 2 - 113 15 PRO HD2 H 3.46 0.01 2 - 114 15 PRO HD3 H 4.11 0.01 2 - 115 15 PRO CA C 62.15 0.15 1 - 116 16 ALA H H 8.47 0.01 1 - 117 16 ALA HA H 4.12 0.01 1 - 118 16 ALA HB H 1.38 0.01 1 - 119 16 ALA CA C 53.70 0.15 1 - 120 17 GLY H H 8.80 0.01 1 - 121 17 GLY HA2 H 4.27 0.01 2 - 122 17 GLY HA3 H 3.67 0.01 2 - 123 17 GLY CA C 44.81 0.15 1 - 124 18 LYS H H 7.59 0.01 1 - 125 18 LYS HA H 4.29 0.01 1 - 126 18 LYS HB2 H 1.38 0.01 1 - 127 18 LYS HB3 H 1.38 0.01 1 - 128 18 LYS HG2 H 1.06 0.01 1 - 129 18 LYS HG3 H 1.06 0.01 1 - 130 18 LYS HD2 H 1.92 0.01 1 - 131 18 LYS HD3 H 1.92 0.01 1 - 132 18 LYS HE2 H 2.96 0.01 1 - 133 18 LYS HE3 H 2.96 0.01 1 - 134 18 LYS CA C 55.64 0.15 1 - 135 19 ASN H H 7.95 0.01 1 - 136 19 ASN HA H 4.96 0.01 1 - 137 19 ASN HB2 H 3.03 0.01 2 - 138 19 ASN HB3 H 2.65 0.01 2 - 139 19 ASN HD21 H 7.52 0.01 2 - 140 19 ASN HD22 H 6.99 0.01 2 - 141 19 ASN CA C 52.94 0.15 1 - 142 20 LEU H H 8.22 0.01 1 - 143 20 LEU HA H 4.85 0.01 1 - 144 20 LEU HB2 H 1.71 0.01 2 - 145 20 LEU HB3 H 1.53 0.01 2 - 146 20 LEU HG H 1.38 0.01 1 - 147 20 LEU HD1 H 0.88 0.01 2 - 148 20 LEU HD2 H 0.74 0.01 2 - 149 21 CYS H H 9.05 0.01 1 - 150 21 CYS HA H 6.13 0.01 1 - 151 21 CYS HB2 H 3.05 0.01 2 - 152 21 CYS HB3 H 2.98 0.01 2 - 153 21 CYS CA C 51.74 0.15 1 - 154 22 TYR H H 8.96 0.01 1 - 155 22 TYR HA H 6.10 0.01 1 - 156 22 TYR HB2 H 3.11 0.01 2 - 157 22 TYR HB3 H 2.95 0.01 2 - 158 22 TYR HD1 H 6.62 0.01 1 - 159 22 TYR HD2 H 6.62 0.01 1 - 160 22 TYR HE1 H 6.73 0.01 1 - 161 22 TYR HE2 H 6.73 0.01 1 - 162 22 TYR CA C 56.06 0.15 1 - 163 23 LYS H H 9.08 0.01 1 - 164 23 LYS HA H 4.95 0.01 1 - 165 23 LYS HB2 H 1.71 0.01 1 - 166 23 LYS HB3 H 1.71 0.01 1 - 167 23 LYS HG2 H 1.51 0.01 1 - 168 23 LYS HG3 H 1.51 0.01 1 - 169 23 LYS HD2 H 1.85 0.01 1 - 170 23 LYS HD3 H 1.85 0.01 1 - 171 23 LYS CA C 55.21 0.15 1 - 172 24 MET H H 8.46 0.01 1 - 173 24 MET HA H 5.23 0.01 1 - 174 24 MET HB2 H 1.80 0.01 2 - 175 24 MET HB3 H 1.62 0.01 2 - 176 24 MET HG2 H 1.35 0.01 1 - 177 24 MET HG3 H 1.35 0.01 1 - 178 24 MET CA C 53.55 0.15 1 - 179 25 PHE H H 9.10 0.01 1 - 180 25 PHE HA H 4.94 0.01 1 - 181 25 PHE HB2 H 2.90 0.01 1 - 182 25 PHE HB3 H 2.90 0.01 1 - 183 25 PHE HD1 H 6.91 0.01 1 - 184 25 PHE HD2 H 6.91 0.01 1 - 185 25 PHE HE1 H 7.11 0.01 1 - 186 25 PHE HE2 H 7.11 0.01 1 - 187 25 PHE HZ H 7.24 0.01 1 - 188 25 PHE CA C 55.80 0.15 1 - 189 26 MET H H 9.43 0.01 1 - 190 26 MET HA H 5.11 0.01 1 - 191 26 MET HB2 H 2.27 0.01 2 - 192 26 MET HB3 H 2.13 0.01 2 - 193 26 MET HG2 H 2.84 0.01 2 - 194 26 MET HG3 H 2.62 0.01 2 - 195 26 MET CA C 53.61 0.15 1 - 196 27 VAL H H 8.15 0.01 1 - 197 27 VAL HA H 3.55 0.01 1 - 198 27 VAL HB H 1.94 0.01 1 - 199 27 VAL HG1 H 0.98 0.01 2 - 200 27 VAL HG2 H 0.90 0.01 2 - 201 27 VAL CA C 65.99 0.15 1 - 202 28 ALA H H 8.47 0.01 1 - 203 28 ALA HA H 4.24 0.01 1 - 204 28 ALA HB H 1.49 0.01 1 - 205 28 ALA CA C 53.95 0.15 1 - 206 29 THR H H 7.42 0.01 1 - 207 29 THR HA H 4.82 0.01 1 - 208 29 THR HB H 4.31 0.01 1 - 209 29 THR HG2 H 1.20 0.01 1 - 210 29 THR CA C 57.79 0.15 1 - 211 30 PRO HA H 4.28 0.01 1 - 212 30 PRO HB2 H 2.04 0.01 1 - 213 30 PRO HB3 H 2.04 0.01 1 - 214 30 PRO HG2 H 1.75 0.01 1 - 215 30 PRO HG3 H 1.75 0.01 1 - 216 30 PRO HD2 H 3.58 0.01 1 - 217 30 PRO HD3 H 3.58 0.01 1 - 218 30 PRO CA C 64.54 0.15 1 - 219 31 LYS H H 8.31 0.01 1 - 220 31 LYS HA H 4.11 0.01 1 - 221 31 LYS HB2 H 1.96 0.01 2 - 222 31 LYS HB3 H 1.82 0.01 2 - 223 31 LYS HG2 H 1.64 0.01 1 - 224 31 LYS HG3 H 1.64 0.01 1 - 225 31 LYS HD2 H 1.43 0.01 2 - 226 31 LYS HD3 H 1.33 0.01 2 - 227 31 LYS CA C 57.40 0.15 1 - 228 32 VAL H H 7.57 0.01 1 - 229 32 VAL HA H 4.64 0.01 1 - 230 32 VAL HB H 2.16 0.01 1 - 231 32 VAL HG1 H 0.98 0.01 2 - 232 32 VAL HG2 H 0.92 0.01 2 - 233 32 VAL CA C 59.09 0.15 1 - 234 33 PRO HA H 4.33 0.01 1 - 235 33 PRO HB2 H 2.04 0.01 2 - 236 33 PRO HB3 H 1.79 0.01 2 - 237 33 PRO HG2 H 1.67 0.01 1 - 238 33 PRO HG3 H 1.67 0.01 1 - 239 33 PRO HD2 H 3.93 0.01 2 - 240 33 PRO HD3 H 3.84 0.01 2 - 241 33 PRO CA C 62.97 0.15 1 - 242 34 VAL H H 8.87 0.01 1 - 243 34 VAL HA H 4.31 0.01 1 - 244 34 VAL HB H 2.14 0.01 1 - 245 34 VAL HG1 H 1.05 0.01 2 - 246 34 VAL HG2 H 0.96 0.01 2 - 247 34 VAL CA C 62.12 0.15 1 - 248 35 LYS H H 7.39 0.01 1 - 249 35 LYS HA H 4.63 0.01 1 - 250 35 LYS HB2 H 1.72 0.01 2 - 251 35 LYS HB3 H 1.58 0.01 2 - 252 35 LYS HG2 H 1.85 0.01 1 - 253 35 LYS HG3 H 1.85 0.01 1 - 254 35 LYS HD2 H 2.05 0.01 1 - 255 35 LYS HD3 H 2.05 0.01 1 - 256 35 LYS HE2 H 3.09 0.01 1 - 257 35 LYS HE3 H 3.09 0.01 1 - 258 35 LYS CA C 56.13 0.15 1 - 259 36 ARG H H 8.36 0.01 1 - 260 36 ARG HA H 4.42 0.01 1 - 261 36 ARG HB2 H 1.62 0.01 2 - 262 36 ARG HB3 H 1.51 0.01 2 - 263 36 ARG HG2 H 1.05 0.01 1 - 264 36 ARG HG3 H 1.05 0.01 1 - 265 36 ARG HD2 H 3.14 0.01 2 - 266 36 ARG HD3 H 2.88 0.01 2 - 267 36 ARG HE H 8.42 0.01 1 - 268 36 ARG CA C 55.64 0.15 1 - 269 37 GLY H H 6.47 0.01 1 - 270 37 GLY HA2 H 4.36 0.01 2 - 271 37 GLY HA3 H 3.81 0.01 2 - 272 37 GLY CA C 46.27 0.15 1 - 273 38 CYS H H 9.26 0.01 1 - 274 38 CYS HA H 5.99 0.01 1 - 275 38 CYS HB2 H 3.58 0.01 2 - 276 38 CYS HB3 H 2.91 0.01 2 - 277 38 CYS CA C 55.99 0.15 1 - 278 39 ILE H H 9.94 0.01 1 - 279 39 ILE HA H 4.46 0.01 1 - 280 39 ILE HB H 1.73 0.01 1 - 281 39 ILE HG12 H 1.37 0.01 1 - 282 39 ILE HG13 H 1.37 0.01 1 - 283 39 ILE HG2 H 0.58 0.01 1 - 284 39 ILE HD1 H 0.45 0.01 1 - 285 39 ILE CA C 55.99 0.15 1 - 286 40 ASP H H 8.74 0.01 1 - 287 40 ASP HA H 4.90 0.01 1 - 288 40 ASP HB2 H 2.79 0.01 1 - 289 40 ASP HB3 H 2.79 0.01 1 - 290 40 ASP CA C 54.48 0.15 1 - 291 41 VAL H H 7.74 0.01 1 - 292 41 VAL HA H 4.02 0.01 1 - 293 41 VAL HB H 1.73 0.01 1 - 294 41 VAL HG1 H 0.77 0.01 1 - 295 41 VAL HG2 H 0.77 0.01 1 - 296 41 VAL CA C 60.25 0.15 1 - 297 42 CYS H H 8.91 0.01 1 - 298 42 CYS HA H 4.47 0.01 1 - 299 42 CYS HB2 H 3.09 0.01 2 - 300 42 CYS HB3 H 2.76 0.01 2 - 301 42 CYS CA C 54.74 0.15 1 - 302 43 PRO HA H 4.06 0.01 1 - 303 43 PRO HB2 H 1.75 0.01 2 - 304 43 PRO HB3 H 0.37 0.01 2 - 305 43 PRO HG2 H 1.25 0.01 2 - 306 43 PRO HG3 H 0.56 0.01 2 - 307 43 PRO HD2 H 3.93 0.01 2 - 308 43 PRO HD3 H 2.49 0.01 2 - 309 43 PRO CA C 61.93 0.15 1 - 310 44 LYS H H 8.03 0.01 1 - 311 44 LYS HA H 4.20 0.01 1 - 312 44 LYS HB2 H 1.73 0.01 1 - 313 44 LYS HB3 H 1.73 0.01 1 - 314 44 LYS HG2 H 1.56 0.01 1 - 315 44 LYS HG3 H 1.56 0.01 1 - 316 44 LYS HD2 H 1.83 0.01 1 - 317 44 LYS HD3 H 1.83 0.01 1 - 318 44 LYS HE2 H 3.04 0.01 1 - 319 44 LYS HE3 H 3.04 0.01 1 - 320 44 LYS CA C 56.26 0.15 1 - 321 45 SER H H 8.58 0.01 1 - 322 45 SER HA H 4.78 0.01 1 - 323 45 SER HB2 H 4.41 0.01 2 - 324 45 SER HB3 H 4.03 0.01 2 - 325 45 SER CA C 59.91 0.15 1 - 326 46 SER H H 9.44 0.01 1 - 327 46 SER HA H 5.00 0.01 1 - 328 46 SER HB2 H 4.47 0.01 2 - 329 46 SER HB3 H 3.97 0.01 2 - 330 46 SER CA C 56.16 0.15 1 - 331 47 LEU H H 8.27 0.01 1 - 332 47 LEU HA H 4.23 0.01 1 - 333 47 LEU HB2 H 1.76 0.01 1 - 334 47 LEU HB3 H 1.76 0.01 1 - 335 47 LEU HG H 1.64 0.01 1 - 336 47 LEU HD1 H 0.95 0.01 1 - 337 47 LEU HD2 H 0.95 0.01 1 - 338 47 LEU CA C 57.26 0.15 1 - 339 48 LEU H H 8.08 0.01 1 - 340 48 LEU HA H 4.54 0.01 1 - 341 48 LEU HB2 H 1.75 0.01 1 - 342 48 LEU HB3 H 1.75 0.01 1 - 343 48 LEU HG H 1.66 0.01 1 - 344 48 LEU HD1 H 0.95 0.01 2 - 345 48 LEU HD2 H 0.88 0.01 2 - 346 48 LEU CA C 55.71 0.15 1 - 347 49 VAL H H 7.54 0.01 1 - 348 49 VAL HA H 4.81 0.01 1 - 349 49 VAL HB H 1.90 0.01 1 - 350 49 VAL HG1 H 0.88 0.01 2 - 351 49 VAL HG2 H 0.76 0.01 2 - 352 49 VAL CA C 60.69 0.15 1 - 353 50 LYS H H 8.73 0.01 1 - 354 50 LYS HA H 4.81 0.01 1 - 355 50 LYS HB2 H 1.35 0.01 1 - 356 50 LYS HB3 H 1.35 0.01 1 - 357 50 LYS HG2 H 1.23 0.01 2 - 358 50 LYS HG3 H 1.15 0.01 2 - 359 50 LYS HD2 H 1.66 0.01 1 - 360 50 LYS HD3 H 1.66 0.01 1 - 361 50 LYS HE2 H 2.92 0.01 2 - 362 50 LYS HE3 H 2.84 0.01 2 - 363 50 LYS CA C 53.76 0.15 1 - 364 51 TYR H H 8.32 0.01 1 - 365 51 TYR HA H 5.29 0.01 1 - 366 51 TYR HB2 H 2.83 0.01 2 - 367 51 TYR HB3 H 2.63 0.01 2 - 368 51 TYR HD1 H 6.73 0.01 1 - 369 51 TYR HD2 H 6.73 0.01 1 - 370 51 TYR HE1 H 6.46 0.01 1 - 371 51 TYR HE2 H 6.46 0.01 1 - 372 51 TYR CA C 57.02 0.15 1 - 373 52 VAL H H 8.95 0.01 1 - 374 52 VAL HA H 4.56 0.01 1 - 375 52 VAL HB H 2.09 0.01 1 - 376 52 VAL HG1 H 1.15 0.01 2 - 377 52 VAL HG2 H 1.07 0.01 2 - 378 52 VAL CA C 61.92 0.15 1 - 379 53 CYS H H 9.47 0.01 1 - 380 53 CYS HA H 5.91 0.01 1 - 381 53 CYS HB2 H 3.80 0.01 2 - 382 53 CYS HB3 H 3.08 0.01 2 - 383 53 CYS CA C 54.84 0.15 1 - 384 54 CYS H H 9.17 0.01 1 - 385 54 CYS HA H 5.12 0.01 1 - 386 54 CYS HB2 H 3.65 0.01 2 - 387 54 CYS HB3 H 3.44 0.01 2 - 388 54 CYS CA C 55.10 0.15 1 - 389 55 ASN H H 8.60 0.01 1 - 390 55 ASN HA H 5.17 0.01 1 - 391 55 ASN HB2 H 3.40 0.01 2 - 392 55 ASN HB3 H 2.66 0.01 2 - 393 55 ASN HD21 H 6.74 0.01 2 - 394 55 ASN HD22 H 7.54 0.01 2 - 395 55 ASN CA C 52.92 0.15 1 - 396 56 THR H H 7.58 0.01 1 - 397 56 THR HA H 4.71 0.01 1 - 398 56 THR HG2 H 1.20 0.01 1 - 399 56 THR CA C 59.94 0.15 1 - 400 57 ASP H H 8.23 0.01 1 - 401 57 ASP HA H 4.86 0.01 1 - 402 57 ASP HB2 H 2.50 0.01 2 - 403 57 ASP HB3 H 2.27 0.01 2 - 404 57 ASP CA C 53.86 0.15 1 - 405 58 ARG H H 9.67 0.01 1 - 406 58 ARG HA H 3.41 0.01 1 - 407 58 ARG HB2 H 1.78 0.01 2 - 408 58 ARG HB3 H 1.37 0.01 2 - 409 58 ARG HG2 H 0.76 0.01 1 - 410 58 ARG HG3 H 0.76 0.01 1 - 411 58 ARG HD2 H 2.21 0.01 1 - 412 58 ARG HD3 H 2.21 0.01 1 - 413 58 ARG CA C 57.96 0.15 1 - 414 59 CYS H H 7.57 0.01 1 - 415 59 CYS HA H 4.47 0.01 1 - 416 59 CYS HB2 H 3.64 0.01 2 - 417 59 CYS HB3 H 3.36 0.01 2 - 418 59 CYS CA C 56.24 0.15 1 - 419 60 ASN H H 9.14 0.01 1 - 420 60 ASN HA H 4.39 0.01 1 - 421 60 ASN HB2 H 2.73 0.01 2 - 422 60 ASN HB3 H 2.36 0.01 2 - 423 60 ASN HD21 H 7.49 0.01 2 - 424 60 ASN HD22 H 7.64 0.01 2 - 425 60 ASN CA C 54.57 0.15 1 - - stop_ - -save_ - - -####################################### -# Cited references within the entry # -####################################### - -save_ref_1 - _Saveframe_category citation - - _MEDLINE_UI_code 8308891 - _Citation_full -; -Bhaskaran R, Huang CC, Chang DK, Yu C. -Cardiotoxin III from the Taiwan cobra (Naja naja atra). Determination -of structure in solution and comparison with short neurotoxins. -J Mol Biol. 1994 Jan 28;235(4):1291-301. -; - -save_ - - -save_ref_2 - _Saveframe_category citation - - _MEDLINE_UI_code 8703923 - _Citation_full -; -Chiang CM, Chang SL, Lin HJ, Wu WG. -The role of acidic amino acid residues in the structural stability of snake -cardiotoxins. -Biochemistry. 1996 Jul 16;35(28):9177-86. -; - -save_ - diff --git a/train_model/shifts/bmr4974.str.corr b/train_model/shifts/bmr4974.str.corr deleted file mode 100644 index dcb0b80..0000000 --- a/train_model/shifts/bmr4974.str.corr +++ /dev/null @@ -1,1182 +0,0 @@ -data_4974 - -#Corrected using PDB structure: 1LW6I -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 64 G C 180.66 173.15 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -# 7 E H 10.67 8.31 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.06 -0.20 0.11 0.13 -1.30 -0.06 -# -#bmr4974.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr4974.str file): -#HA CA CB CO N HN -#N/A -0.05 -0.05 +0.13 -1.30 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.04 +/-0.22 +/-0.18 +/-0.19 +/-0.55 +/-0.07 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.901 0.973 0.995 0.667 0.741 0.662 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.149 0.834 0.677 0.711 2.060 0.252 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Rapid Protein fold Determination using Secondary Chemical Shifts and Cross- -hydrogen bond 15N-13C' Scalar Couplings (3hbJNC') -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Bonvin Alexandre M.J.J. . - 2 Houben Klaartje . . - 3 Guenneugues Marc . . - 4 Kaptein Robert . . - 5 Boelens Rolf . . - - stop_ - - _BMRB_accession_number 4974 - _BMRB_flat_file_name bmr4974.str - _Entry_type new - _Submission_date 2001-03-19 - _Accession_date 2001-03-19 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 389 - '15N chemical shifts' 69 - '13C chemical shifts' 269 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Rapid Protein fold Determination using Secondary Chemical Shifts and Cross- -hydrogen bond 15N-13C' Scalar Couplings (3hbJNC') -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code 21631514 - _PubMed_ID 11775739 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Bonvin Alexandre M.J.J. . - 2 Houben Klaartje . . - 3 Guenneugues Marc . . - 4 Kaptein Robert . . - 5 Boelens Rolf . . - - stop_ - - _Journal_abbreviation "J. Biomol. NMR" - _Journal_volume 21 - _Journal_issue 3 - _Page_first 221 - _Page_last 233 - _Year 2001 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_CI2 - _Saveframe_category molecular_system - - _Mol_system_name "Chymotrypsin Inhibitor 2" - _Abbreviation_common CI2 - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - "Chymotrypsin Inhibitor II" $ci2_monomer - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'not present' - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_ci2_monomer - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "Chymotrypsin Inhibitor 2" - _Name_variant . - _Abbreviation_common ci2 - _Mol_thiol_state 'not present' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 64 - _Mol_residue_sequence -; -LKTEWPELVGKSVEEAKKVI -LQDKPEAQIIVLPVGTIVTM -EYRIDRVRLFVDKLDNIAQV -VRVG -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 LEU 2 LYS 3 THR 4 GLU 5 TRP - 6 PRO 7 GLU 8 LEU 9 VAL 10 GLY - 11 LYS 12 SER 13 VAL 14 GLU 15 GLU - 16 ALA 17 LYS 18 LYS 19 VAL 20 ILE - 21 LEU 22 GLN 23 ASP 24 LYS 25 PRO - 26 GLU 27 ALA 28 GLN 29 ILE 30 ILE - 31 VAL 32 LEU 33 PRO 34 VAL 35 GLY - 36 THR 37 ILE 38 VAL 39 THR 40 MET - 41 GLU 42 TYR 43 ARG 44 ILE 45 ASP - 46 ARG 47 VAL 48 ARG 49 LEU 50 PHE - 51 VAL 52 ASP 53 LYS 54 LEU 55 ASP - 56 ASN 57 ILE 58 ALA 59 GLN 60 VAL - 61 VAL 62 ARG 63 VAL 64 GLY - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-05-06 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1CIQ "A Chain A, Complex Of Two Fragments Of Ci2,Residues 1-40 And 41-64" 160.00 40 98 100 10e-15 - PDB 1CQ4 "A Chain A, Ci2 Mutant With Tetraglutamine(Mgqqqqgm) Replacing Met59" 136.17 47 98 100 10e-15 - PDB 3CI2 "Chymotrypsin Inhibitor 2 (Serine ProteinaseInhibitor 2) (Nmr, 20 Structures)" 96.97 66 98 98 6e-28 - EMBL CAA28988.1 "unnamed protein product [Hordeum vulgaresubsp. vulgare]" 76.19 84 98 98 6e-28 - PIR EIBH2A "subtilisin/chymotrypsin inhibitor 2A -barley" 76.19 84 98 98 6e-28 - SWISS-PROT P01053 "ICI2_HORVU Subtilisin-chymotrypsininhibitor-2A (CI-2A)" 76.19 84 98 98 6e-28 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $ci2_monomer Barley 4513 Eukaryota Viridiplantae Hordeum vulgare - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $ci2_monomer 'recombinant technology' . . . . . - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $ci2_monomer 2 mM "[U-15N; U-13C]" - - stop_ - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DMX - _Field_strength 600 - -save_ - - -save_NMR_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DMX - _Field_strength 500 - -save_ - - -####################### -# Sample conditions # -####################### - -save_Cond_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 4.6 0.1 n/a - temperature 303 1.5 K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 - DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 - DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_set_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $Cond_1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name "Chymotrypsin Inhibitor II" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 LEU CA C 54.92 0.10 1 - 2 1 LEU HA H 4.18 0.02 1 - 3 1 LEU CB C 33.12 0.10 1 - 4 1 LEU HB2 H 2.19 0.02 2 - 5 1 LEU CG C 30.50 0.10 1 - 6 1 LEU HG H 2.59 0.02 1 - 7 1 LEU C C 171.66 0.10 1 - 8 2 LYS N N 126.30 0.10 1 - 9 2 LYS H H 8.80 0.02 1 - 10 2 LYS CA C 56.49 0.10 1 - 11 2 LYS HA H 4.27 0.02 1 - 12 2 LYS CB C 33.86 0.10 1 - 13 2 LYS HB3 H 1.47 0.02 2 - 14 2 LYS HB2 H 1.56 0.02 2 - 15 2 LYS CG C 25.06 0.10 1 - 16 2 LYS HG3 H 0.69 0.02 2 - 17 2 LYS HG2 H 1.00 0.02 2 - 18 2 LYS CD C 29.79 0.10 1 - 19 2 LYS HD3 H 1.39 0.02 2 - 20 2 LYS HD2 H 1.49 0.02 2 - 21 2 LYS CE C 41.88 0.10 1 - 22 2 LYS HE3 H 2.38 0.02 2 - 23 2 LYS HE2 H 2.52 0.02 2 - 24 2 LYS HZ H 7.75 0.02 1 - 25 2 LYS C C 175.42 0.10 1 - 26 3 THR N N 111.45 0.10 1 - 27 3 THR H H 8.47 0.02 1 - 28 3 THR CA C 60.89 0.10 1 - 29 3 THR HA H 4.33 0.02 1 - 30 3 THR CB C 70.42 0.10 1 - 31 3 THR HB H 4.56 0.02 1 - 32 3 THR CG2 C 21.74 0.10 1 - 33 3 THR HG2 H 1.12 0.02 1 - 34 3 THR C C 173.14 0.10 1 - 35 4 GLU N N 115.79 0.10 1 - 36 4 GLU H H 6.72 0.02 1 - 37 4 GLU CA C 55.04 0.10 1 - 38 4 GLU HA H 5.35 0.02 1 - 39 4 GLU CB C 32.96 0.10 1 - 40 4 GLU HB3 H 1.81 0.02 2 - 41 4 GLU HB2 H 2.13 0.02 2 - 42 4 GLU CG C 34.49 0.10 1 - 43 4 GLU HG3 H 2.25 0.02 1 - 44 4 GLU HG2 H 2.25 0.02 1 - 45 4 GLU C C 174.93 0.10 1 - 46 5 TRP N N 117.83 0.10 1 - 47 5 TRP H H 8.28 0.02 1 - 48 5 TRP CA C 56.44 0.10 1 - 49 5 TRP HA H 5.17 0.02 1 - 50 5 TRP CB C 32.05 0.10 1 - 51 5 TRP HB3 H 2.92 0.02 2 - 52 5 TRP HB2 H 3.08 0.02 2 - 53 5 TRP HD1 H 7.13 0.02 1 - 54 5 TRP NE1 N 131.98 0.10 1 - 55 5 TRP HE1 H 11.50 0.02 2 - 56 5 TRP HZ2 H 7.18 0.02 2 - 57 5 TRP HH2 H 7.60 0.02 1 - 58 5 TRP HZ3 H 7.87 0.02 2 - 59 5 TRP HE3 H 7.32 0.02 2 - 60 5 TRP C C 174.48 0.10 1 - 61 6 PRO HA H 4.35 0.02 1 - 62 6 PRO HB2 H 2.35 0.02 2 - 63 6 PRO HG2 H 2.12 0.02 2 - 64 6 PRO HD3 H 3.28 0.02 2 - 65 6 PRO HD2 H 3.89 0.02 2 - 66 7 GLU N N 119.23 0.10 1 - 67 7 GLU H H 10.73 0.02 1 - 68 7 GLU CA C 57.74 0.10 1 - 69 7 GLU HA H 4.41 0.02 1 - 70 7 GLU CB C 27.92 0.10 1 - 71 7 GLU HB3 H 2.16 0.02 1 - 72 7 GLU HB2 H 2.16 0.02 1 - 73 7 GLU CG C 35.14 0.10 1 - 74 7 GLU HG3 H 2.56 0.02 1 - 75 7 GLU HG2 H 2.56 0.02 1 - 76 7 GLU C C 176.98 0.10 1 - 77 8 LEU N N 117.92 0.10 1 - 78 8 LEU H H 7.89 0.02 1 - 79 8 LEU CA C 54.30 0.10 1 - 80 8 LEU HA H 4.42 0.02 1 - 81 8 LEU CB C 42.46 0.10 1 - 82 8 LEU HB3 H 1.58 0.02 2 - 83 8 LEU HB2 H 1.94 0.02 2 - 84 8 LEU CG C 27.33 0.10 1 - 85 8 LEU HG H 1.55 0.02 1 - 86 8 LEU CD1 C 25.80 0.10 2 - 87 8 LEU HD1 H 0.83 0.02 4 - 88 8 LEU CD2 C 22.37 0.10 2 - 89 8 LEU HD2 H 0.83 0.02 4 - 90 8 LEU C C 177.11 0.10 1 - 91 9 VAL N N 118.54 0.10 1 - 92 9 VAL H H 7.16 0.02 1 - 93 9 VAL CA C 66.28 0.10 1 - 94 9 VAL HA H 3.31 0.02 1 - 95 9 VAL CB C 30.78 0.10 1 - 96 9 VAL HB H 2.02 0.02 1 - 97 9 VAL CG2 C 21.06 0.10 2 - 98 9 VAL HG2 H 0.89 0.02 4 - 99 9 VAL CG1 C 23.75 0.10 2 - 100 9 VAL HG1 H 1.01 0.02 4 - 101 9 VAL C C 177.26 0.10 1 - 102 10 GLY N N 115.50 0.10 1 - 103 10 GLY H H 9.12 0.02 1 - 104 10 GLY CA C 44.96 0.10 1 - 105 10 GLY HA3 H 3.68 0.02 2 - 106 10 GLY HA2 H 4.40 0.02 2 - 107 10 GLY C C 173.95 0.10 1 - 108 11 LYS N N 118.08 0.10 1 - 109 11 LYS H H 7.81 0.02 1 - 110 11 LYS CA C 54.06 0.10 1 - 111 11 LYS HA H 4.58 0.02 1 - 112 11 LYS CB C 32.64 0.10 1 - 113 11 LYS HB3 H 1.92 0.02 2 - 114 11 LYS HB2 H 2.08 0.02 2 - 115 11 LYS CG C 25.75 0.10 1 - 116 11 LYS HG3 H 1.36 0.02 2 - 117 11 LYS HG2 H 1.46 0.02 2 - 118 11 LYS CD C 28.42 0.10 1 - 119 11 LYS HD3 H 1.64 0.02 1 - 120 11 LYS HD2 H 1.64 0.02 1 - 121 11 LYS CE C 42.59 0.10 1 - 122 11 LYS HE3 H 3.04 0.02 1 - 123 11 LYS HE2 H 3.04 0.02 1 - 124 11 LYS C C 175.36 0.10 1 - 125 12 SER N N 114.65 0.10 1 - 126 12 SER H H 8.56 0.02 1 - 127 12 SER CA C 58.02 0.10 1 - 128 12 SER HA H 4.98 0.02 1 - 129 12 SER CB C 65.24 0.10 1 - 130 12 SER HB3 H 4.10 0.02 2 - 131 12 SER HB2 H 4.46 0.02 2 - 132 12 SER C C 176.18 0.10 1 - 133 13 VAL N N 120.49 0.10 1 - 134 13 VAL H H 8.36 0.02 1 - 135 13 VAL CA C 66.32 0.10 1 - 136 13 VAL HA H 3.61 0.02 1 - 137 13 VAL CB C 31.69 0.10 1 - 138 13 VAL HB H 2.03 0.02 1 - 139 13 VAL CG2 C 21.08 0.10 2 - 140 13 VAL HG2 H 0.94 0.02 4 - 141 13 VAL CG1 C 24.29 0.10 2 - 142 13 VAL HG1 H 0.94 0.02 4 - 143 13 VAL C C 176.88 0.10 1 - 144 14 GLU N N 117.81 0.10 1 - 145 14 GLU H H 8.31 0.02 1 - 146 14 GLU CA C 59.67 0.10 1 - 147 14 GLU HA H 3.95 0.02 1 - 148 14 GLU CB C 28.73 0.10 1 - 149 14 GLU HB3 H 2.03 0.02 1 - 150 14 GLU HB2 H 2.03 0.02 1 - 151 14 GLU CG C 35.80 0.10 1 - 152 14 GLU HG3 H 2.38 0.02 1 - 153 14 GLU HG2 H 2.38 0.02 1 - 154 14 GLU C C 179.52 0.10 1 - 155 15 GLU N N 119.56 0.10 1 - 156 15 GLU H H 7.67 0.02 1 - 157 15 GLU CA C 58.75 0.10 1 - 158 15 GLU HA H 4.02 0.02 1 - 159 15 GLU CB C 29.46 0.10 1 - 160 15 GLU HB3 H 2.02 0.02 2 - 161 15 GLU HB2 H 2.20 0.02 2 - 162 15 GLU CG C 35.63 0.10 1 - 163 15 GLU HG3 H 2.25 0.02 2 - 164 15 GLU HG2 H 2.33 0.02 2 - 165 15 GLU C C 178.40 0.10 1 - 166 16 ALA N N 119.39 0.10 1 - 167 16 ALA H H 8.43 0.02 1 - 168 16 ALA CA C 54.57 0.10 1 - 169 16 ALA HA H 4.05 0.02 1 - 170 16 ALA CB C 19.34 0.10 1 - 171 16 ALA HB H 1.39 0.02 1 - 172 16 ALA C C 178.87 0.10 1 - 173 17 LYS N N 115.21 0.10 1 - 174 17 LYS H H 8.52 0.02 1 - 175 17 LYS CA C 60.67 0.10 1 - 176 17 LYS HA H 3.46 0.02 1 - 177 17 LYS CB C 32.67 0.10 1 - 178 17 LYS HB3 H 1.62 0.02 2 - 179 17 LYS HB2 H 1.72 0.02 2 - 180 17 LYS CG C 26.46 0.10 1 - 181 17 LYS HG3 H 1.13 0.02 1 - 182 17 LYS HG2 H 1.13 0.02 1 - 183 17 LYS CD C 29.82 0.10 1 - 184 17 LYS HD3 H 1.57 0.02 1 - 185 17 LYS HD2 H 1.57 0.02 1 - 186 17 LYS CE C 41.25 0.10 1 - 187 17 LYS HE3 H 2.65 0.02 2 - 188 17 LYS HE2 H 2.73 0.02 2 - 189 17 LYS C C 177.02 0.10 1 - 190 18 LYS N N 114.73 0.10 1 - 191 18 LYS H H 6.97 0.02 1 - 192 18 LYS CA C 59.33 0.10 1 - 193 18 LYS HA H 3.85 0.02 1 - 194 18 LYS CB C 32.39 0.10 1 - 195 18 LYS HB3 H 1.90 0.02 1 - 196 18 LYS HB2 H 1.90 0.02 1 - 197 18 LYS CG C 25.08 0.10 1 - 198 18 LYS HG3 H 1.35 0.02 2 - 199 18 LYS HG2 H 1.58 0.02 2 - 200 18 LYS CD C 29.51 0.10 1 - 201 18 LYS HD3 H 1.68 0.02 1 - 202 18 LYS HD2 H 1.68 0.02 1 - 203 18 LYS CE C 41.88 0.10 1 - 204 18 LYS HE3 H 2.96 0.02 1 - 205 18 LYS HE2 H 2.96 0.02 1 - 206 18 LYS C C 179.36 0.10 1 - 207 19 VAL N N 118.57 0.10 1 - 208 19 VAL H H 7.43 0.02 1 - 209 19 VAL CA C 66.12 0.10 1 - 210 19 VAL HA H 3.60 0.02 1 - 211 19 VAL CB C 32.32 0.10 1 - 212 19 VAL HB H 1.98 0.02 1 - 213 19 VAL CG2 C 22.41 0.10 1 - 214 19 VAL HG2 H 1.04 0.02 4 - 215 19 VAL CG1 C 22.41 0.10 1 - 216 19 VAL HG1 H 1.08 0.02 4 - 217 19 VAL C C 178.17 0.10 1 - 218 20 ILE N N 118.81 0.10 1 - 219 20 ILE H H 8.13 0.02 1 - 220 20 ILE CA C 65.31 0.10 1 - 221 20 ILE HA H 2.96 0.02 1 - 222 20 ILE CB C 37.00 0.10 1 - 223 20 ILE HB H 1.20 0.02 1 - 224 20 ILE CG1 C 27.78 0.10 2 - 225 20 ILE HG13 H -1.08 0.02 9 - 226 20 ILE HG12 H 0.68 0.02 9 - 227 20 ILE CD1 C 14.33 0.10 1 - 228 20 ILE HD1 H -0.09 0.02 1 - 229 20 ILE CG2 C 16.87 0.10 2 - 230 20 ILE HG2 H 0.10 0.02 4 - 231 20 ILE C C 177.54 0.10 1 - 232 21 LEU N N 115.22 0.10 1 - 233 21 LEU H H 7.92 0.02 1 - 234 21 LEU CA C 56.67 0.10 1 - 235 21 LEU HA H 4.09 0.02 1 - 236 21 LEU CB C 41.16 0.10 1 - 237 21 LEU HB3 H 1.38 0.02 2 - 238 21 LEU HB2 H 1.76 0.02 2 - 239 21 LEU CG C 27.58 0.10 1 - 240 21 LEU HG H 1.65 0.02 1 - 241 21 LEU CD1 C 25.28 0.10 2 - 242 21 LEU HD1 H 0.92 0.02 4 - 243 21 LEU CD2 C 23.37 0.10 2 - 244 21 LEU HD2 H 0.82 0.02 4 - 245 21 LEU C C 179.61 0.10 1 - 246 22 GLN N N 117.09 0.10 1 - 247 22 GLN H H 7.31 0.02 1 - 248 22 GLN CA C 58.22 0.10 1 - 249 22 GLN HA H 4.11 0.02 1 - 250 22 GLN CB C 28.47 0.10 1 - 251 22 GLN HB3 H 2.23 0.02 2 - 252 22 GLN HB2 H 2.30 0.02 2 - 253 22 GLN CG C 34.10 0.10 1 - 254 22 GLN HG3 H 2.45 0.02 2 - 255 22 GLN HG2 H 2.54 0.02 2 - 256 22 GLN CD C 180.62 0.10 1 - 257 22 GLN NE2 N 112.31 0.10 1 - 258 22 GLN HE21 H 7.56 0.02 2 - 259 22 GLN HE22 H 6.84 0.02 2 - 260 22 GLN C C 177.79 0.10 1 - 261 23 ASP N N 117.58 0.10 1 - 262 23 ASP H H 7.61 0.02 1 - 263 23 ASP CA C 56.28 0.10 1 - 264 23 ASP HA H 4.70 0.02 1 - 265 23 ASP CB C 42.87 0.10 1 - 266 23 ASP HB3 H 3.00 0.02 2 - 267 23 ASP HB2 H 3.07 0.02 2 - 268 23 ASP C C 176.86 0.10 1 - 269 24 LYS N N 123.33 0.10 1 - 270 24 LYS H H 9.14 0.02 1 - 271 24 LYS CA C 53.83 0.10 1 - 272 24 LYS HA H 4.74 0.02 1 - 273 24 LYS CB C 33.90 0.10 1 - 274 24 LYS HB3 H 1.61 0.02 2 - 275 24 LYS HB2 H 2.09 0.02 2 - 276 24 LYS CG C 26.59 0.10 1 - 277 24 LYS HG3 H 1.03 0.02 2 - 278 24 LYS HG2 H 1.69 0.02 2 - 279 24 LYS CD C 30.31 0.10 1 - 280 24 LYS HD3 H 1.37 0.02 2 - 281 24 LYS HD2 H 2.01 0.02 2 - 282 24 LYS CE C 43.01 0.10 1 - 283 24 LYS HE3 H 3.16 0.02 2 - 284 24 LYS HE2 H 2.66 0.02 2 - 285 24 LYS C C 171.80 0.10 1 - 286 25 PRO HA H 4.70 0.02 1 - 287 25 PRO HB2 H 2.47 0.02 2 - 288 25 PRO HG3 H 1.96 0.02 2 - 289 25 PRO HG2 H 2.08 0.02 2 - 290 25 PRO HD3 H 3.44 0.02 2 - 291 25 PRO HD2 H 3.75 0.02 2 - 292 26 GLU N N 117.10 0.10 1 - 293 26 GLU H H 9.48 0.02 1 - 294 26 GLU CA C 55.51 0.10 1 - 295 26 GLU HA H 4.45 0.02 1 - 296 26 GLU CB C 27.96 0.10 1 - 297 26 GLU HB3 H 2.09 0.02 1 - 298 26 GLU HB2 H 2.09 0.02 1 - 299 26 GLU CG C 35.82 0.10 1 - 300 26 GLU HG3 H 2.46 0.02 1 - 301 26 GLU HG2 H 2.46 0.02 1 - 302 26 GLU C C 176.04 0.10 1 - 303 27 ALA N N 122.47 0.10 1 - 304 27 ALA H H 8.02 0.02 1 - 305 27 ALA CA C 52.87 0.10 1 - 306 27 ALA HA H 4.18 0.02 1 - 307 27 ALA CB C 18.96 0.10 1 - 308 27 ALA HB H 1.15 0.02 1 - 309 27 ALA C C 177.21 0.10 1 - 310 28 GLN N N 122.68 0.10 1 - 311 28 GLN H H 8.97 0.02 1 - 312 28 GLN CA C 54.05 0.10 1 - 313 28 GLN HA H 4.38 0.02 1 - 314 28 GLN CB C 28.23 0.10 1 - 315 28 GLN HB3 H 1.82 0.02 2 - 316 28 GLN HB2 H 1.92 0.02 2 - 317 28 GLN CG C 33.15 0.10 1 - 318 28 GLN HG3 H 2.18 0.02 2 - 319 28 GLN HG2 H 2.32 0.02 2 - 320 28 GLN CD C 180.23 0.10 1 - 321 28 GLN NE2 N 113.51 0.10 1 - 322 28 GLN HE21 H 7.36 0.02 2 - 323 28 GLN HE22 H 6.73 0.02 2 - 324 28 GLN C C 174.65 0.10 1 - 325 29 ILE N N 125.51 0.10 1 - 326 29 ILE H H 8.33 0.02 1 - 327 29 ILE CA C 60.24 0.10 1 - 328 29 ILE HA H 4.74 0.02 1 - 329 29 ILE CB C 37.83 0.10 1 - 330 29 ILE HB H 1.67 0.02 1 - 331 29 ILE CG1 C 28.35 0.10 2 - 332 29 ILE HG13 H 0.80 0.02 9 - 333 29 ILE HG12 H 1.40 0.02 9 - 334 29 ILE CD1 C 13.39 0.10 1 - 335 29 ILE HD1 H 0.65 0.02 1 - 336 29 ILE CG2 C 17.29 0.10 2 - 337 29 ILE HG2 H 0.66 0.02 4 - 338 29 ILE C C 176.09 0.10 1 - 339 30 ILE N N 128.68 0.10 1 - 340 30 ILE H H 7.91 0.02 1 - 341 30 ILE CA C 58.65 0.10 1 - 342 30 ILE HA H 4.42 0.02 1 - 343 30 ILE CB C 40.87 0.10 1 - 344 30 ILE HB H 1.55 0.02 1 - 345 30 ILE CG1 C 27.09 0.10 2 - 346 30 ILE HG13 H 1.10 0.02 9 - 347 30 ILE HG12 H 1.32 0.02 9 - 348 30 ILE CD1 C 12.34 0.10 1 - 349 30 ILE HD1 H 0.75 0.02 1 - 350 30 ILE CG2 C 16.69 0.10 2 - 351 30 ILE HG2 H 0.82 0.02 4 - 352 30 ILE C C 173.44 0.10 1 - 353 31 VAL N N 127.79 0.10 1 - 354 31 VAL H H 8.49 0.02 1 - 355 31 VAL CA C 61.65 0.10 1 - 356 31 VAL HA H 4.68 0.02 1 - 357 31 VAL CB C 32.46 0.10 1 - 358 31 VAL HB H 1.90 0.02 1 - 359 31 VAL HG2 H 0.84 0.02 4 - 360 31 VAL CG1 C 22.35 0.10 2 - 361 31 VAL HG1 H 0.84 0.02 4 - 362 31 VAL C C 175.62 0.10 1 - 363 32 LEU N N 128.86 0.10 1 - 364 32 LEU H H 9.13 0.02 1 - 365 32 LEU CA C 51.76 0.10 1 - 366 32 LEU HA H 5.00 0.02 1 - 367 32 LEU CB C 45.44 0.10 1 - 368 32 LEU HB3 H 1.23 0.02 2 - 369 32 LEU HB2 H 1.34 0.02 2 - 370 32 LEU CG C 23.74 0.10 1 - 371 32 LEU HG H 0.77 0.02 1 - 372 32 LEU CD1 C 26.51 0.10 1 - 373 32 LEU HD1 H 1.26 0.02 4 - 374 32 LEU CD2 C 26.51 0.10 1 - 375 32 LEU HD2 H 0.55 0.02 4 - 376 33 PRO HB3 H 2.52 0.02 2 - 377 33 PRO HB2 H 1.81 0.02 2 - 378 33 PRO HG3 H 2.02 0.02 2 - 379 33 PRO HG2 H 2.11 0.02 2 - 380 33 PRO HD3 H 3.65 0.02 2 - 381 33 PRO HD2 H 3.89 0.02 2 - 382 34 VAL N N 125.02 0.10 1 - 383 34 VAL H H 8.96 0.02 1 - 384 34 VAL CA C 64.10 0.10 1 - 385 34 VAL HA H 4.04 0.02 1 - 386 34 VAL CB C 32.06 0.10 1 - 387 34 VAL HB H 1.78 0.02 1 - 388 34 VAL CG2 C 19.71 0.10 2 - 389 34 VAL HG2 H 0.96 0.02 4 - 390 34 VAL CG1 C 21.76 0.10 2 - 391 34 VAL HG1 H 0.96 0.02 4 - 392 34 VAL C C 174.85 0.10 1 - 393 35 GLY N N 115.26 0.10 1 - 394 35 GLY H H 8.97 0.02 1 - 395 35 GLY CA C 44.47 0.10 1 - 396 35 GLY HA3 H 3.54 0.02 2 - 397 35 GLY HA2 H 4.36 0.02 2 - 398 35 GLY C C 174.79 0.10 1 - 399 36 THR N N 117.30 0.10 1 - 400 36 THR H H 7.62 0.02 1 - 401 36 THR CA C 64.71 0.10 1 - 402 36 THR HA H 4.05 0.02 1 - 403 36 THR CB C 69.66 0.10 1 - 404 36 THR HB H 4.11 0.02 1 - 405 36 THR CG2 C 21.74 0.10 1 - 406 36 THR HG2 H 1.34 0.02 1 - 407 36 THR C C 173.40 0.10 1 - 408 37 ILE N N 128.41 0.10 1 - 409 37 ILE H H 8.59 0.02 1 - 410 37 ILE CA C 61.39 0.10 1 - 411 37 ILE HA H 4.08 0.02 1 - 412 37 ILE CB C 37.25 0.10 1 - 413 37 ILE HB H 1.86 0.02 1 - 414 37 ILE CG1 C 27.77 0.10 2 - 415 37 ILE HG13 H 1.32 0.02 9 - 416 37 ILE HG12 H 1.64 0.02 9 - 417 37 ILE CD1 C 11.92 0.10 1 - 418 37 ILE HD1 H 0.89 0.02 1 - 419 37 ILE CG2 C 17.02 0.10 2 - 420 37 ILE HG2 H 0.91 0.02 4 - 421 37 ILE C C 176.23 0.10 1 - 422 38 VAL N N 119.81 0.10 1 - 423 38 VAL H H 8.08 0.02 1 - 424 38 VAL CA C 58.86 0.10 1 - 425 38 VAL HA H 4.83 0.02 1 - 426 38 VAL CB C 34.91 0.10 1 - 427 38 VAL HB H 2.36 0.02 1 - 428 38 VAL CG2 C 18.33 0.10 2 - 429 38 VAL HG2 H 0.96 0.02 4 - 430 38 VAL CG1 C 22.39 0.10 2 - 431 38 VAL HG1 H 0.96 0.02 4 - 432 38 VAL C C 176.42 0.10 1 - 433 39 THR N N 111.60 0.10 1 - 434 39 THR H H 7.98 0.02 1 - 435 39 THR CA C 61.65 0.10 1 - 436 39 THR HA H 4.44 0.02 1 - 437 39 THR CB C 68.86 0.10 1 - 438 39 THR HB H 4.62 0.02 1 - 439 39 THR CG2 C 22.13 0.10 1 - 440 39 THR HG2 H 1.30 0.02 1 - 441 39 THR C C 176.25 0.10 1 - 442 40 MET N N 117.11 0.10 1 - 443 40 MET H H 8.54 0.02 1 - 444 40 MET CA C 55.67 0.10 1 - 445 40 MET HA H 4.61 0.02 1 - 446 40 MET CB C 32.33 0.10 1 - 447 40 MET HB3 H 1.99 0.02 2 - 448 40 MET HB2 H 2.33 0.02 2 - 449 40 MET CG C 30.45 0.10 1 - 450 40 MET HG3 H 2.56 0.02 2 - 451 40 MET HG2 H 2.73 0.02 2 - 452 40 MET C C 176.66 0.10 1 - 453 41 GLU N N 123.49 0.10 1 - 454 41 GLU H H 8.56 0.02 1 - 455 41 GLU CA C 56.98 0.10 1 - 456 41 GLU HA H 4.31 0.02 1 - 457 41 GLU CB C 28.92 0.10 1 - 458 41 GLU HB3 H 2.01 0.02 2 - 459 41 GLU HB2 H 2.16 0.02 2 - 460 41 GLU CG C 35.82 0.10 1 - 461 41 GLU HG3 H 2.41 0.02 1 - 462 41 GLU HG2 H 2.41 0.02 1 - 463 41 GLU C C 174.33 0.10 1 - 464 42 TYR N N 124.83 0.10 1 - 465 42 TYR H H 8.65 0.02 1 - 466 42 TYR CA C 57.58 0.10 1 - 467 42 TYR HA H 4.88 0.02 1 - 468 42 TYR CB C 39.86 0.10 1 - 469 42 TYR HB3 H 2.94 0.02 2 - 470 42 TYR HB2 H 3.03 0.02 2 - 471 42 TYR HD1 H 7.32 0.02 2 - 472 42 TYR HE1 H 6.68 0.02 2 - 473 42 TYR HE2 H 6.60 0.02 2 - 474 42 TYR HD2 H 7.17 0.02 2 - 475 42 TYR C C 175.81 0.10 1 - 476 43 ARG N N 130.74 0.10 1 - 477 43 ARG H H 8.84 0.02 1 - 478 43 ARG CA C 54.09 0.10 1 - 479 43 ARG HA H 4.51 0.02 1 - 480 43 ARG CB C 32.11 0.10 1 - 481 43 ARG HB3 H 1.46 0.02 2 - 482 43 ARG HB2 H 1.75 0.02 2 - 483 43 ARG CG C 27.09 0.10 1 - 484 43 ARG HG3 H 1.54 0.02 1 - 485 43 ARG HG2 H 1.54 0.02 1 - 486 43 ARG CD C 43.18 0.10 1 - 487 43 ARG HD3 H 3.10 0.02 2 - 488 43 ARG HD2 H 3.15 0.02 2 - 489 43 ARG NE N 85.94 0.10 1 - 490 43 ARG HE H 7.88 0.02 1 - 491 43 ARG C C 175.39 0.10 1 - 492 44 ILE N N 121.18 0.10 1 - 493 44 ILE H H 8.05 0.02 1 - 494 44 ILE CA C 62.70 0.10 1 - 495 44 ILE HA H 3.68 0.02 1 - 496 44 ILE CB C 39.11 0.10 1 - 497 44 ILE HB H 1.89 0.02 1 - 498 44 ILE CG1 C 28.65 0.10 2 - 499 44 ILE HG13 H 1.36 0.02 9 - 500 44 ILE HG12 H 1.60 0.02 9 - 501 44 ILE CD1 C 14.34 0.10 1 - 502 44 ILE HD1 H 1.00 0.02 1 - 503 44 ILE CG2 C 16.34 0.10 2 - 504 44 ILE HG2 H 0.95 0.02 4 - 505 44 ILE C C 174.35 0.10 1 - 506 45 ASP N N 115.19 0.10 1 - 507 45 ASP H H 8.33 0.02 1 - 508 45 ASP CA C 53.14 0.10 1 - 509 45 ASP HA H 4.37 0.02 1 - 510 45 ASP CB C 40.35 0.10 1 - 511 45 ASP HB3 H 2.67 0.02 2 - 512 45 ASP HB2 H 2.80 0.02 2 - 513 45 ASP C C 174.10 0.10 1 - 514 46 ARG N N 122.41 0.10 1 - 515 46 ARG H H 7.29 0.02 1 - 516 46 ARG CA C 55.29 0.10 1 - 517 46 ARG HA H 4.96 0.02 1 - 518 46 ARG CB C 34.13 0.10 1 - 519 46 ARG HB3 H 1.25 0.02 2 - 520 46 ARG HB2 H 2.25 0.02 2 - 521 46 ARG CG C 25.76 0.10 1 - 522 46 ARG HG3 H 1.48 0.02 2 - 523 46 ARG HG2 H 1.66 0.02 2 - 524 46 ARG CD C 44.52 0.10 1 - 525 46 ARG HD3 H 3.02 0.02 1 - 526 46 ARG HD2 H 3.02 0.02 1 - 527 46 ARG NE N 83.98 0.10 1 - 528 46 ARG HE H 9.26 0.02 1 - 529 46 ARG C C 174.51 0.10 1 - 530 47 VAL N N 121.86 0.10 1 - 531 47 VAL H H 8.12 0.02 1 - 532 47 VAL CA C 61.98 0.10 1 - 533 47 VAL HA H 4.39 0.02 1 - 534 47 VAL CB C 35.16 0.10 1 - 535 47 VAL HB H 1.63 0.02 1 - 536 47 VAL HG2 H 0.57 0.02 4 - 537 47 VAL CG1 C 21.70 0.10 2 - 538 47 VAL HG1 H 0.71 0.02 4 - 539 47 VAL C C 175.04 0.10 1 - 540 48 ARG N N 125.25 0.10 1 - 541 48 ARG H H 9.01 0.02 1 - 542 48 ARG CA C 55.52 0.10 1 - 543 48 ARG HA H 4.66 0.02 1 - 544 48 ARG CB C 31.04 0.10 1 - 545 48 ARG HB3 H 0.86 0.02 2 - 546 48 ARG HB2 H 1.82 0.02 2 - 547 48 ARG CG C 29.14 0.10 1 - 548 48 ARG HG3 H 1.22 0.02 2 - 549 48 ARG HG2 H 1.62 0.02 2 - 550 48 ARG CD C 43.88 0.10 1 - 551 48 ARG HD3 H 2.92 0.02 2 - 552 48 ARG HD2 H 3.31 0.02 2 - 553 48 ARG NE N 83.44 0.10 1 - 554 48 ARG HE H 7.68 0.02 1 - 555 48 ARG C C 175.59 0.10 1 - 556 49 LEU N N 122.91 0.10 1 - 557 49 LEU H H 9.06 0.02 1 - 558 49 LEU CA C 52.19 0.10 1 - 559 49 LEU HA H 4.79 0.02 1 - 560 49 LEU CB C 42.15 0.10 1 - 561 49 LEU HB3 H 0.97 0.02 2 - 562 49 LEU HB2 H 1.76 0.02 2 - 563 49 LEU CG C 23.26 0.10 1 - 564 49 LEU HG H 0.64 0.02 1 - 565 49 LEU CD1 C 26.44 0.10 2 - 566 49 LEU HD1 H 1.47 0.02 4 - 567 49 LEU HD2 H 0.62 0.02 4 - 568 49 LEU C C 174.19 0.10 1 - 569 50 PHE N N 122.22 0.10 1 - 570 50 PHE H H 9.09 0.02 1 - 571 50 PHE CA C 56.32 0.10 1 - 572 50 PHE HA H 5.70 0.02 1 - 573 50 PHE CB C 40.36 0.10 1 - 574 50 PHE HB3 H 2.60 0.02 2 - 575 50 PHE HB2 H 2.87 0.02 2 - 576 50 PHE HD1 H 7.24 0.02 2 - 577 50 PHE C C 177.40 0.10 1 - 578 51 VAL N N 114.21 0.10 1 - 579 51 VAL H H 8.74 0.02 1 - 580 51 VAL CA C 58.54 0.10 1 - 581 51 VAL HA H 5.36 0.02 1 - 582 51 VAL CB C 35.94 0.10 1 - 583 51 VAL HB H 2.07 0.02 1 - 584 51 VAL CG2 C 17.69 0.10 2 - 585 51 VAL HG2 H 0.62 0.02 4 - 586 51 VAL CG1 C 21.76 0.10 2 - 587 51 VAL HG1 H 0.83 0.02 4 - 588 51 VAL C C 177.08 0.10 1 - 589 52 ASP N N 122.95 0.10 1 - 590 52 ASP H H 8.82 0.02 1 - 591 52 ASP CA C 52.20 0.10 1 - 592 52 ASP HA H 4.74 0.02 1 - 593 52 ASP CB C 41.60 0.10 1 - 594 52 ASP HB3 H 2.65 0.02 2 - 595 52 ASP HB2 H 3.46 0.02 2 - 596 52 ASP C C 178.43 0.10 1 - 597 53 LYS N N 115.50 0.10 1 - 598 53 LYS H H 8.24 0.02 1 - 599 53 LYS CA C 58.22 0.10 1 - 600 53 LYS HA H 4.18 0.02 1 - 601 53 LYS CB C 31.97 0.10 1 - 602 53 LYS HB3 H 1.92 0.02 1 - 603 53 LYS HB2 H 1.92 0.02 1 - 604 53 LYS CG C 25.04 0.10 1 - 605 53 LYS HG3 H 1.53 0.02 1 - 606 53 LYS HG2 H 1.53 0.02 1 - 607 53 LYS CD C 29.13 0.10 1 - 608 53 LYS HD3 H 1.74 0.02 1 - 609 53 LYS HD2 H 1.74 0.02 1 - 610 53 LYS CE C 41.93 0.10 1 - 611 53 LYS HE2 H 3.03 0.02 2 - 612 53 LYS NZ N 33.32 0.10 1 - 613 53 LYS HZ H 7.57 0.02 1 - 614 53 LYS C C 177.10 0.10 1 - 615 54 LEU N N 120.41 0.10 1 - 616 54 LEU H H 8.03 0.02 1 - 617 54 LEU CA C 54.22 0.10 1 - 618 54 LEU HA H 4.42 0.02 1 - 619 54 LEU CB C 41.22 0.10 1 - 620 54 LEU HB3 H 1.72 0.02 2 - 621 54 LEU HB2 H 1.82 0.02 2 - 622 54 LEU CG C 27.35 0.10 1 - 623 54 LEU HG H 1.54 0.02 1 - 624 54 LEU CD1 C 25.16 0.10 2 - 625 54 LEU HD1 H 0.92 0.02 4 - 626 54 LEU CD2 C 23.06 0.10 2 - 627 54 LEU HD2 H 0.84 0.02 4 - 628 54 LEU C C 176.29 0.10 1 - 629 55 ASP N N 114.25 0.10 1 - 630 55 ASP H H 8.28 0.02 1 - 631 55 ASP CA C 55.18 0.10 1 - 632 55 ASP HA H 4.19 0.02 1 - 633 55 ASP CB C 37.92 0.10 1 - 634 55 ASP HB3 H 2.92 0.02 2 - 635 55 ASP HB2 H 3.32 0.02 2 - 636 55 ASP C C 173.39 0.10 1 - 637 56 ASN N N 113.99 0.10 1 - 638 56 ASN H H 8.22 0.02 1 - 639 56 ASN CA C 51.21 0.10 1 - 640 56 ASN HA H 5.41 0.02 1 - 641 56 ASN CB C 39.84 0.10 1 - 642 56 ASN HB3 H 2.01 0.02 2 - 643 56 ASN HB2 H 3.00 0.02 2 - 644 56 ASN CG C 175.74 0.10 1 - 645 56 ASN ND2 N 114.84 0.10 1 - 646 56 ASN HD21 H 8.03 0.02 2 - 647 56 ASN HD22 H 6.68 0.02 2 - 648 56 ASN C C 176.42 0.10 1 - 649 57 ILE N N 119.13 0.10 1 - 650 57 ILE H H 9.13 0.02 1 - 651 57 ILE CA C 60.58 0.10 1 - 652 57 ILE HA H 3.99 0.02 1 - 653 57 ILE CB C 34.66 0.10 1 - 654 57 ILE HB H 2.58 0.02 1 - 655 57 ILE CG1 C 27.83 0.10 2 - 656 57 ILE HG13 H 1.18 0.02 9 - 657 57 ILE HG12 H 1.75 0.02 9 - 658 57 ILE CD1 C 12.09 0.10 1 - 659 57 ILE HD1 H 0.70 0.02 1 - 660 57 ILE CG2 C 20.40 0.10 2 - 661 57 ILE HG2 H 1.07 0.02 4 - 662 57 ILE C C 178.75 0.10 1 - 663 58 ALA N N 131.26 0.10 1 - 664 58 ALA H H 9.57 0.02 1 - 665 58 ALA CA C 52.52 0.10 1 - 666 58 ALA HA H 4.67 0.02 1 - 667 58 ALA CB C 21.73 0.10 1 - 668 58 ALA HB H 1.43 0.02 1 - 669 58 ALA C C 176.39 0.10 1 - 670 59 GLN N N 113.70 0.10 1 - 671 59 GLN H H 7.30 0.02 1 - 672 59 GLN CA C 53.47 0.10 1 - 673 59 GLN HA H 4.75 0.02 1 - 674 59 GLN CB C 33.50 0.10 1 - 675 59 GLN HB3 H 1.98 0.02 2 - 676 59 GLN HB2 H 2.11 0.02 2 - 677 59 GLN CG C 31.73 0.10 1 - 678 59 GLN HG3 H 2.18 0.02 2 - 679 59 GLN HG2 H 2.31 0.02 2 - 680 59 GLN CD C 179.04 0.10 1 - 681 59 GLN NE2 N 113.12 0.10 1 - 682 59 GLN HE21 H 7.40 0.02 2 - 683 59 GLN HE22 H 6.49 0.02 2 - 684 59 GLN C C 175.46 0.10 1 - 685 60 VAL N N 125.11 0.10 1 - 686 60 VAL H H 8.94 0.02 1 - 687 60 VAL CA C 62.52 0.10 1 - 688 60 VAL HA H 3.60 0.02 1 - 689 60 VAL CB C 32.85 0.10 1 - 690 60 VAL HB H 2.11 0.02 1 - 691 60 VAL CG2 C 20.16 0.10 2 - 692 60 VAL HG2 H 0.87 0.02 4 - 693 60 VAL CG1 C 22.30 0.10 2 - 694 60 VAL HG1 H 1.18 0.02 4 - 695 60 VAL C C 174.76 0.10 1 - 696 62 ARG N N 122.56 0.10 1 - 697 62 ARG H H 9.34 0.02 1 - 698 62 ARG CA C 54.72 0.10 1 - 699 62 ARG HA H 5.73 0.02 1 - 700 62 ARG CB C 34.67 0.10 1 - 701 62 ARG HB3 H 2.00 0.02 2 - 702 62 ARG HB2 H 2.08 0.02 2 - 703 62 ARG CG C 27.10 0.10 1 - 704 62 ARG HG3 H 1.84 0.02 1 - 705 62 ARG HG2 H 1.84 0.02 1 - 706 62 ARG CD C 43.88 0.10 1 - 707 62 ARG HD3 H 3.35 0.02 1 - 708 62 ARG HD2 H 3.35 0.02 1 - 709 62 ARG NE N 86.28 0.10 1 - 710 62 ARG HE H 7.34 0.02 1 - 711 62 ARG C C 175.56 0.10 1 - 712 63 VAL N N 121.71 0.10 1 - 713 63 VAL H H 8.52 0.02 1 - 714 63 VAL CA C 62.80 0.10 1 - 715 63 VAL HA H 4.67 0.02 1 - 716 63 VAL CB C 33.08 0.10 1 - 717 63 VAL HB H 2.22 0.02 1 - 718 63 VAL HG2 H 1.17 0.02 4 - 719 63 VAL CG1 C 23.02 0.10 2 - 720 63 VAL HG1 H 1.31 0.02 4 - 721 63 VAL C C 176.31 0.10 1 - 722 64 GLY N N 121.52 0.10 1 - 723 64 GLY H H 8.78 0.02 1 - 724 64 GLY CA C 47.19 0.10 1 - 725 64 GLY HA3 H 3.05 0.02 2 - 726 64 GLY HA2 H 4.27 0.02 2 - 727 64 GLY C C 180.66 0.10 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr4977.str.corr b/train_model/shifts/bmr4977.str.corr deleted file mode 100644 index 95af95c..0000000 --- a/train_model/shifts/bmr4977.str.corr +++ /dev/null @@ -1,997 +0,0 @@ -data_4977 - -#Corrected using PDB structure: 1TUKA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 32 Q HA 4.72 2.00 -# 52 H HA 4.97 4.25 -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -# 4 A N 111.47 125.62 -# 26 G N 127.94 107.47 -# 33 G N 127.46 105.35 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#0.00 N/A N/A N/A -0.07 0.05 -# -#bmr4977.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr4977.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A -0.07 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 N/A N/A N/A +/-0.40 +/-0.07 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.553 N/A N/A N/A 0.475 0.568 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.119 N/A N/A N/A 1.512 0.262 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -1H and 15N NMR assignments of the 7kd wheat lipid transfer protein -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Pons Jean-Luc . . - 2 Delsuc Marc-Andre . . - - stop_ - - _BMRB_accession_number 4977 - _BMRB_flat_file_name bmr4977.str - _Entry_type new - _Submission_date 2001-03-25 - _Accession_date 2001-03-25 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 357 - '15N chemical shifts' 61 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -1H and 15N NMR assignments of the 7kd wheat lipid transfer protein -; - _Citation_status published - _Citation_type 'BMRB only' - _MEDLINE_UI_code . - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Pons Jean-Luc . . - 2 Delsuc Marc-Andre . . - - stop_ - - _Journal_abbreviation ? - _Journal_name_full ? - _Journal_volume ? - _Page_first ? - _Page_last ? - _Year ? - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_LTP - _Saveframe_category molecular_system - - _Mol_system_name "lipid transfer protein" - _Abbreviation_common LTP - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - LTP $LTP - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'all disulfide bound' - - loop_ - _Biological_function - - "lipid transfer protein" - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_LTP - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "lipid transfer protein" - _Name_variant . - _Abbreviation_common LTP - _Molecular_mass 6980 - _Mol_thiol_state 'all disulfide bound' - - ############################## - # Polymer residue sequence # - ############################## - - _Ambiguous_sequence_features -; -EMBL Nucleotide Sequence Database -N Accession: AJ297768 -; - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 67 - _Mol_residue_sequence -; -ACQASQLAVCASAILSGAKP -SGECCGNLRAQQGCFCQYAK -DPTYGQYIRSPHARDTLTSC -GLAVPHC -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 ALA 2 CYS 3 GLN 4 ALA 5 SER - 6 GLN 7 LEU 8 ALA 9 VAL 10 CYS - 11 ALA 12 SER 13 ALA 14 ILE 15 LEU - 16 SER 17 GLY 18 ALA 19 LYS 20 PRO - 21 SER 22 GLY 23 GLU 24 CYS 25 CYS - 26 GLY 27 ASN 28 LEU 29 ARG 30 ALA - 31 GLN 32 GLN 33 GLY 34 CYS 35 PHE - 36 CYS 37 GLN 38 TYR 39 ALA 40 LYS - 41 ASP 42 PRO 43 THR 44 TYR 45 GLY - 46 GLN 47 TYR 48 ILE 49 ARG 50 SER - 51 PRO 52 HIS 53 ALA 54 ARG 55 ASP - 56 THR 57 LEU 58 THR 59 SER 60 CYS - 61 GLY 62 LEU 63 ALA 64 VAL 65 PRO - 66 HIS 67 CYS - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-04-29 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1N89 "A Chain A, Solution Structure Of A LigandedType 2 Wheat Non-Specific Lipid Transfer Protein" 100.00 67 100 100 4e-35 - EMBL CAC13149.1 "lipid transfer protein [Triticumturgidum subsp. durum]" 69.79 96 100 100 4e-35 - SWISS-PROT P82900 "NL21_WHEAT Nonspecific lipid-transferprotein 2G (LTP2G) (Lipid transfer protein 2 isoform 1)(LTP2-1) (7 kDa lipid transfer protein 1)" 100.00 67 100 100 4e-35 - - stop_ - -save_ - - - ######################################## - # Molecular bond linkage definitions # - ######################################## - -save_crosslink_bonds - _Saveframe_category crosslink_bonds - - - loop_ - _Bond_order - _Bond_type - _Atom_one_mol_system_component_name - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_atom_name - _Atom_two_mol_system_component_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_atom_name - - single disulfide LTP . CYS SG LTP . CYS SG - single disulfide LTP . CYS SG LTP . CYS SG - single disulfide LTP . CYS SG LTP . CYS SG - single disulfide LTP . CYS SG LTP . CYS SG - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - _Tissue - - $LTP wheat 4565 Eukaryota Viridiplantae Triticum vulgare seed - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $LTP 'recombinant technology' . . . . . - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $LTP 2.8 mM "[U-15N]" - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_Gifa_assignment_module - _Saveframe_category software - - _Name "Gifa assignment module" - _Version 1.3 - - loop_ - _Task - - Assignment - - stop_ - - _Details -; -T.E.Malliavin, J.L.Pons and M.A.Delsuc, Bioinformatics 14-7 p624-631 (1998) -; - -save_ - - -save_RESCUE - _Saveframe_category software - - _Name RESCUE - _Version 1.0 - - loop_ - _Task - - "Assignment Aid Tool" - - stop_ - - _Details -; -J.L.Pons and M.A.Delsuc,J Biomol NMR 15, p15-26 (1999) -; - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer - _Saveframe_category NMR_spectrometer - - _Manufacturer BRUKER - _Model AMX - _Field_strength 600 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -1H COSY (3 TMP) -1H TOCSY (3 TMP) -1H NOESY (3 TMP) -1H-15N HSQC-TOCSY -1H-15N HSQC-NOESY -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_Ex-cond_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 3.5 0.2 n/a - temperature 295 1 K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 - DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_shift_set_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $Ex-cond_1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name LTP - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 ALA HA H 4.01 0.020 1 - 2 1 ALA HB H 1.42 0.020 1 - 3 2 CYS HA H 4.65 0.020 1 - 4 2 CYS HB2 H 3.06 0.020 2 - 5 2 CYS HB3 H 2.73 0.020 2 - 6 2 CYS H H 8.83 0.020 1 - 7 2 CYS N N 119.87 0.200 1 - 8 3 GLN H H 7.85 0.020 1 - 9 3 GLN HA H 4.58 0.020 1 - 10 3 GLN HG2 H 2.23 0.020 1 - 11 3 GLN HG3 H 2.23 0.020 1 - 12 3 GLN HB2 H 2.00 0.020 2 - 13 3 GLN HB3 H 1.81 0.020 2 - 14 3 GLN HE21 H 7.34 0.020 2 - 15 3 GLN HE22 H 6.78 0.020 2 - 16 3 GLN N N 123.77 0.200 1 - 17 4 ALA H H 8.81 0.020 1 - 18 4 ALA HA H 3.62 0.020 1 - 19 4 ALA HB H 0.85 0.020 1 - 20 4 ALA N N 111.47 0.200 1 - 21 5 SER H H 8.45 0.020 1 - 22 5 SER HB2 H 3.92 0.020 2 - 23 5 SER HB3 H 3.87 0.020 2 - 24 5 SER N N 111.18 0.200 1 - 25 6 GLN H H 7.51 0.020 1 - 26 6 GLN HA H 4.13 0.020 1 - 27 6 GLN HG2 H 2.30 0.020 2 - 28 6 GLN HB2 H 2.16 0.020 2 - 29 6 GLN HB3 H 1.79 0.020 2 - 30 6 GLN HG3 H 2.35 0.020 2 - 31 6 GLN HE21 H 6.81 0.020 2 - 32 6 GLN HE22 H 7.39 0.020 2 - 33 6 GLN N N 120.41 0.200 1 - 34 7 LEU H H 7.99 0.020 1 - 35 7 LEU HA H 4.24 0.020 1 - 36 7 LEU HB2 H 1.65 0.020 2 - 37 7 LEU HG H 1.41 0.020 1 - 38 7 LEU HB3 H 1.12 0.020 2 - 39 7 LEU HD1 H 0.64 0.020 2 - 40 7 LEU HD2 H 0.53 0.020 2 - 41 7 LEU N N 114.61 0.200 1 - 42 8 ALA H H 7.44 0.020 1 - 43 8 ALA HA H 3.86 0.020 1 - 44 8 ALA HB H 1.43 0.020 1 - 45 8 ALA N N 125.63 0.200 1 - 46 9 VAL HA H 4.15 0.020 1 - 47 9 VAL HB H 2.21 0.020 1 - 48 9 VAL HG1 H 0.92 0.020 2 - 49 9 VAL HG2 H 0.85 0.020 2 - 50 9 VAL H H 7.54 0.020 1 - 51 9 VAL N N 111.64 0.200 1 - 52 10 CYS H H 8.04 0.020 1 - 53 10 CYS HA H 4.86 0.020 1 - 54 10 CYS HB2 H 3.08 0.020 1 - 55 10 CYS HB3 H 2.95 0.020 1 - 56 10 CYS N N 114.51 0.200 1 - 57 11 ALA H H 7.84 0.020 1 - 58 11 ALA HA H 3.73 0.020 1 - 59 11 ALA HB H 1.56 0.020 1 - 60 11 ALA N N 124.77 0.200 1 - 61 12 SER H H 8.67 0.020 1 - 62 12 SER HB2 H 4.70 0.020 2 - 63 12 SER HA H 4.19 0.020 1 - 64 12 SER HB3 H 3.80 0.020 2 - 65 12 SER N N 111.16 0.200 1 - 66 13 ALA H H 7.91 0.020 1 - 67 13 ALA HA H 4.20 0.020 1 - 68 13 ALA HB H 1.27 0.020 1 - 69 13 ALA N N 128.12 0.200 1 - 70 14 ILE H H 8.12 0.020 1 - 71 14 ILE HA H 3.49 0.020 1 - 72 14 ILE HG12 H 1.75 0.020 2 - 73 14 ILE HG13 H 1.00 0.020 2 - 74 14 ILE HD1 H 0.62 0.020 1 - 75 14 ILE HB H 1.84 0.020 1 - 76 14 ILE N N 115.53 0.200 1 - 77 15 LEU H H 8.58 0.020 1 - 78 15 LEU HA H 4.20 0.020 1 - 79 15 LEU HB2 H 1.89 0.020 2 - 80 15 LEU HG H 1.73 0.020 1 - 81 15 LEU HB3 H 1.37 0.020 2 - 82 15 LEU HD1 H 0.67 0.020 2 - 83 15 LEU HD2 H 0.39 0.020 2 - 84 15 LEU N N 116.39 0.200 1 - 85 16 SER H H 7.86 0.020 1 - 86 16 SER HB2 H 3.89 0.020 2 - 87 16 SER HB3 H 3.82 0.020 2 - 88 16 SER HA H 4.58 0.020 1 - 89 16 SER N N 111.15 0.200 1 - 90 17 GLY H H 7.93 0.020 1 - 91 17 GLY HA2 H 3.51 0.020 2 - 92 17 GLY HA3 H 3.21 0.020 2 - 93 17 GLY N N 111.49 0.200 1 - 94 18 ALA H H 7.07 0.020 1 - 95 18 ALA HA H 4.00 0.020 1 - 96 18 ALA HB H 1.02 0.020 1 - 97 18 ALA N N 122.91 0.200 1 - 98 19 LYS H H 8.29 0.020 1 - 99 19 LYS HA H 4.25 0.020 1 - 100 19 LYS HE2 H 2.91 0.020 1 - 101 19 LYS HE3 H 2.91 0.020 1 - 102 19 LYS HD2 H 1.61 0.020 1 - 103 19 LYS HD3 H 1.61 0.020 1 - 104 19 LYS HG2 H 1.42 0.020 2 - 105 19 LYS HG3 H 1.35 0.020 2 - 106 19 LYS HZ H 7.42 0.020 1 - 107 19 LYS N N 122.22 0.200 1 - 108 20 PRO HA H 4.34 0.020 1 - 109 20 PRO HD2 H 3.70 0.020 2 - 110 20 PRO HG2 H 2.16 0.020 2 - 111 20 PRO HB2 H 1.84 0.020 1 - 112 20 PRO HB3 H 1.84 0.020 1 - 113 20 PRO HD3 H 3.86 0.020 2 - 114 20 PRO HG3 H 1.96 0.020 2 - 115 21 SER H H 8.58 0.020 1 - 116 21 SER HA H 4.34 0.020 1 - 117 21 SER HB2 H 4.02 0.020 2 - 118 21 SER HB3 H 4.70 0.020 2 - 119 22 GLY H H 8.98 0.020 1 - 120 22 GLY HA2 H 3.90 0.020 2 - 121 22 GLY HA3 H 3.75 0.020 2 - 122 22 GLY N N 109.06 0.200 1 - 123 23 GLU H H 8.43 0.020 1 - 124 23 GLU HA H 4.07 0.020 1 - 125 23 GLU HG2 H 2.39 0.020 2 - 126 23 GLU HG3 H 2.27 0.020 2 - 127 23 GLU HB2 H 2.03 0.020 1 - 128 23 GLU HB3 H 1.80 0.020 1 - 129 23 GLU N N 122.12 0.200 1 - 130 24 CYS H H 7.85 0.020 1 - 131 24 CYS HA H 4.10 0.020 1 - 132 24 CYS HB2 H 3.17 0.020 2 - 133 24 CYS HB3 H 2.87 0.020 2 - 134 24 CYS N N 117.72 0.200 1 - 135 25 CYS H H 8.64 0.020 1 - 136 25 CYS HA H 4.58 0.020 1 - 137 25 CYS HB2 H 3.09 0.020 2 - 138 25 CYS HB3 H 2.74 0.020 2 - 139 25 CYS N N 115.66 0.200 1 - 140 26 GLY H H 8.66 0.020 1 - 141 26 GLY HA2 H 4.00 0.020 2 - 142 26 GLY HA3 H 3.78 0.020 2 - 143 26 GLY N N 127.94 0.200 1 - 144 27 ASN H H 7.99 0.020 1 - 145 27 ASN HA H 4.46 0.020 1 - 146 27 ASN HB2 H 2.70 0.020 2 - 147 27 ASN HB3 H 2.48 0.020 2 - 148 27 ASN HD21 H 7.36 0.020 1 - 149 27 ASN HD22 H 6.96 0.020 1 - 150 27 ASN N N 123.65 0.200 1 - 151 28 LEU H H 8.70 0.020 1 - 152 28 LEU HA H 3.94 0.020 1 - 153 28 LEU HB2 H 2.05 0.020 2 - 154 28 LEU HB3 H 1.29 0.020 2 - 155 28 LEU HD1 H 0.78 0.020 2 - 156 28 LEU HD2 H 0.68 0.020 2 - 157 28 LEU HG H 1.98 0.020 1 - 158 28 LEU N N 121.12 0.200 1 - 159 29 ARG H H 8.24 0.020 1 - 160 29 ARG HE H 7.29 0.020 1 - 161 29 ARG HA H 3.76 0.020 1 - 162 29 ARG HD2 H 3.24 0.020 2 - 163 29 ARG HD3 H 3.11 0.020 2 - 164 29 ARG HB2 H 1.94 0.020 1 - 165 29 ARG HB3 H 1.94 0.020 1 - 166 29 ARG HG2 H 1.62 0.020 2 - 167 29 ARG HG3 H 1.52 0.020 2 - 168 29 ARG N N 116.93 0.200 1 - 169 30 ALA H H 7.56 0.020 1 - 170 30 ALA HA H 4.16 0.020 1 - 171 30 ALA HB H 1.54 0.020 1 - 172 30 ALA N N 119.88 0.200 1 - 173 31 GLN H H 7.46 0.020 1 - 174 31 GLN HA H 4.32 0.020 1 - 175 31 GLN HG2 H 2.74 0.020 2 - 176 31 GLN HB2 H 2.53 0.020 2 - 177 31 GLN HG3 H 2.27 0.020 2 - 178 31 GLN HB3 H 1.76 0.020 2 - 179 31 GLN HE21 H 7.54 0.020 1 - 180 31 GLN HE22 H 6.83 0.020 1 - 181 31 GLN N N 115.38 0.200 1 - 182 32 GLN H H 6.87 0.020 1 - 183 32 GLN HA H 4.72 0.020 1 - 184 32 GLN HB2 H 2.10 0.020 2 - 185 32 GLN HG2 H 1.77 0.020 1 - 186 32 GLN HG3 H 1.77 0.020 1 - 187 32 GLN HB3 H 2.31 0.020 2 - 188 32 GLN HE22 H 7.05 0.020 1 - 189 32 GLN HE21 H 7.67 0.020 1 - 190 32 GLN N N 119.35 0.200 1 - 191 33 GLY H H 8.66 0.020 1 - 192 33 GLY HA2 H 3.86 0.020 2 - 193 33 GLY HA3 H 3.61 0.020 2 - 194 33 GLY N N 127.46 0.200 1 - 195 34 CYS H H 8.05 0.020 1 - 196 34 CYS HA H 4.33 0.020 1 - 197 34 CYS HB3 H 3.00 0.020 1 - 198 34 CYS HB2 H 2.35 0.020 1 - 199 34 CYS N N 117.16 0.200 1 - 200 35 PHE HE1 H 7.15 0.020 1 - 201 35 PHE HE2 H 7.15 0.020 1 - 202 35 PHE HD1 H 6.99 0.020 1 - 203 35 PHE HD2 H 6.99 0.020 1 - 204 35 PHE H H 7.07 0.020 1 - 205 35 PHE HA H 4.37 0.020 1 - 206 35 PHE HB2 H 3.24 0.020 2 - 207 35 PHE HB3 H 3.08 0.020 2 - 208 35 PHE N N 118.00 0.200 1 - 209 36 CYS H H 8.80 0.020 1 - 210 36 CYS HA H 4.66 0.020 1 - 211 36 CYS HB2 H 3.06 0.020 2 - 212 36 CYS HB3 H 2.74 0.020 2 - 213 36 CYS N N 114.59 0.200 1 - 214 37 GLN H H 7.76 0.020 1 - 215 37 GLN HA H 4.04 0.020 1 - 216 37 GLN HG2 H 2.30 0.020 2 - 217 37 GLN HG3 H 2.23 0.020 2 - 218 37 GLN HB2 H 2.02 0.020 2 - 219 37 GLN HB3 H 1.96 0.020 2 - 220 37 GLN HE21 H 6.73 0.020 2 - 221 37 GLN HE22 H 7.39 0.020 2 - 222 37 GLN N N 122.25 0.200 1 - 223 38 TYR H H 7.71 0.020 1 - 224 38 TYR HB2 H 2.95 0.020 2 - 225 38 TYR HB3 H 2.83 0.020 2 - 226 38 TYR HA H 4.62 0.020 1 - 227 38 TYR N N 119.32 0.200 1 - 228 38 TYR HD1 H 6.74 0.020 1 - 229 38 TYR HD2 H 6.74 0.020 1 - 230 38 TYR HE1 H 6.58 0.020 1 - 231 38 TYR HE2 H 6.58 0.020 1 - 232 39 ALA H H 8.33 0.020 1 - 233 39 ALA HA H 4.02 0.020 1 - 234 39 ALA HB H 1.47 0.020 1 - 235 39 ALA N N 117.21 0.200 1 - 236 40 LYS H H 7.17 0.020 1 - 237 40 LYS HA H 4.29 0.020 1 - 238 40 LYS HE2 H 2.89 0.020 1 - 239 40 LYS HE3 H 2.89 0.020 1 - 240 40 LYS HB2 H 1.96 0.020 2 - 241 40 LYS HB3 H 1.79 0.020 2 - 242 40 LYS HG2 H 1.46 0.020 2 - 243 40 LYS HG3 H 1.54 0.020 2 - 244 40 LYS HZ H 7.46 0.020 1 - 245 40 LYS N N 114.74 0.200 1 - 246 41 ASP H H 7.59 0.020 1 - 247 41 ASP HA H 5.09 0.020 1 - 248 41 ASP HB2 H 3.51 0.020 1 - 249 41 ASP HB3 H 2.88 0.020 1 - 250 41 ASP N N 121.61 0.200 1 - 251 42 PRO HA H 4.27 0.020 1 - 252 42 PRO HD2 H 4.16 0.020 2 - 253 42 PRO HD3 H 3.95 0.020 2 - 254 42 PRO HB2 H 2.35 0.020 1 - 255 42 PRO HB3 H 2.35 0.020 1 - 256 42 PRO HG2 H 2.00 0.020 1 - 257 42 PRO HG3 H 2.00 0.020 1 - 258 43 THR H H 8.13 0.020 1 - 259 43 THR HA H 3.77 0.020 1 - 260 43 THR HB H 3.12 0.020 1 - 261 43 THR HG2 H 0.72 0.020 1 - 262 43 THR N N 115.76 0.200 1 - 263 44 TYR H H 7.53 0.020 1 - 264 44 TYR HA H 4.96 0.020 1 - 265 44 TYR HB2 H 3.41 0.020 2 - 266 44 TYR HB3 H 2.88 0.020 2 - 267 44 TYR N N 117.44 0.200 1 - 268 44 TYR HD1 H 7.05 0.020 1 - 269 44 TYR HD2 H 7.05 0.020 1 - 270 44 TYR HE1 H 6.64 0.020 1 - 271 44 TYR HE2 H 6.64 0.020 1 - 272 45 GLY H H 7.89 0.020 1 - 273 45 GLY HA2 H 3.97 0.020 2 - 274 45 GLY HA3 H 3.78 0.020 2 - 275 45 GLY N N 109.78 0.200 1 - 276 46 GLN H H 8.92 0.020 1 - 277 46 GLN HA H 3.85 0.020 1 - 278 46 GLN HG2 H 1.85 0.020 1 - 279 46 GLN HG3 H 1.85 0.020 1 - 280 46 GLN HB2 H 1.72 0.020 2 - 281 46 GLN HB3 H 1.63 0.020 2 - 282 46 GLN HE21 H 7.09 0.020 1 - 283 46 GLN HE22 H 6.73 0.020 1 - 284 46 GLN N N 117.59 0.200 1 - 285 47 TYR H H 7.33 0.020 1 - 286 47 TYR HA H 3.99 0.020 1 - 287 47 TYR HB3 H 2.99 0.020 1 - 288 47 TYR HB2 H 2.81 0.020 1 - 289 47 TYR N N 115.53 0.200 1 - 290 47 TYR HD1 H 6.91 0.020 1 - 291 47 TYR HD2 H 6.91 0.020 1 - 292 47 TYR HE1 H 6.77 0.020 1 - 293 47 TYR HE2 H 6.77 0.020 1 - 294 48 ILE H H 7.46 0.020 1 - 295 48 ILE HA H 3.60 0.020 1 - 296 48 ILE HB H 1.99 0.020 1 - 297 48 ILE HG12 H 1.65 0.020 1 - 298 48 ILE HG13 H 1.65 0.020 1 - 299 48 ILE HG2 H 0.87 0.020 1 - 300 48 ILE HD1 H 0.65 0.020 1 - 301 48 ILE N N 115.13 0.200 1 - 302 49 ARG H H 7.82 0.020 1 - 303 49 ARG HA H 4.21 0.020 1 - 304 49 ARG HD2 H 3.12 0.020 2 - 305 49 ARG HD3 H 3.02 0.020 2 - 306 49 ARG HB2 H 1.84 0.020 1 - 307 49 ARG HB3 H 1.84 0.020 1 - 308 49 ARG HG2 H 1.65 0.020 2 - 309 49 ARG HG3 H 1.48 0.020 2 - 310 49 ARG HE H 7.18 0.020 1 - 311 49 ARG N N 114.05 0.200 1 - 312 50 SER H H 6.89 0.020 1 - 313 50 SER HA H 4.73 0.020 1 - 314 50 SER HB2 H 4.22 0.020 1 - 315 50 SER HB3 H 3.98 0.020 1 - 316 50 SER N N 115.22 0.200 1 - 317 51 PRO HA H 4.44 0.020 1 - 318 51 PRO HD2 H 3.88 0.020 2 - 319 51 PRO HD3 H 3.84 0.020 2 - 320 51 PRO HB2 H 2.19 0.020 1 - 321 51 PRO HB3 H 2.19 0.020 1 - 322 51 PRO HG2 H 1.40 0.020 2 - 323 51 PRO HG3 H 1.35 0.020 2 - 324 52 HIS HE1 H 8.60 0.020 1 - 325 52 HIS HD2 H 7.06 0.020 1 - 326 52 HIS H H 7.89 0.020 1 - 327 52 HIS HA H 4.97 0.020 1 - 328 52 HIS HB2 H 3.31 0.020 2 - 329 52 HIS HB3 H 3.27 0.020 2 - 330 52 HIS N N 112.81 0.200 1 - 331 53 ALA H H 7.84 0.020 1 - 332 53 ALA HA H 3.90 0.020 1 - 333 53 ALA HB H 1.55 0.020 1 - 334 53 ALA N N 127.00 0.200 1 - 335 54 ARG H H 8.39 0.020 1 - 336 54 ARG HE H 7.24 0.020 1 - 337 54 ARG HA H 3.69 0.020 1 - 338 54 ARG HD2 H 3.16 0.020 1 - 339 54 ARG HD3 H 3.16 0.020 1 - 340 54 ARG HB2 H 1.81 0.020 1 - 341 54 ARG HB3 H 1.81 0.020 1 - 342 54 ARG HG2 H 1.67 0.020 2 - 343 54 ARG HG3 H 1.45 0.020 2 - 344 54 ARG N N 117.18 0.200 1 - 345 55 ASP H H 8.03 0.020 1 - 346 55 ASP HA H 4.35 0.020 1 - 347 55 ASP HB2 H 2.84 0.020 1 - 348 55 ASP HB3 H 2.65 0.020 1 - 349 55 ASP N N 117.49 0.200 1 - 350 56 THR H H 7.70 0.020 1 - 351 56 THR HB H 4.24 0.020 1 - 352 56 THR HA H 3.64 0.020 1 - 353 56 THR HG2 H 0.92 0.020 1 - 354 56 THR N N 117.79 0.200 1 - 355 57 LEU H H 7.26 0.020 1 - 356 57 LEU HA H 3.60 0.020 1 - 357 57 LEU HB3 H 1.82 0.020 1 - 358 57 LEU HG H 1.62 0.020 1 - 359 57 LEU HB2 H 1.38 0.020 1 - 360 57 LEU HD1 H 0.65 0.020 2 - 361 57 LEU HD2 H 0.54 0.020 2 - 362 57 LEU N N 119.70 0.200 1 - 363 58 THR H H 8.52 0.020 1 - 364 58 THR HB H 4.22 0.020 1 - 365 58 THR HA H 4.04 0.020 1 - 366 58 THR HG2 H 1.21 0.020 1 - 367 58 THR N N 115.07 0.200 1 - 368 59 SER H H 8.55 0.020 1 - 369 59 SER HA H 4.22 0.020 1 - 370 59 SER HB3 H 4.04 0.020 1 - 371 59 SER HB2 H 3.83 0.020 1 - 372 59 SER N N 121.40 0.200 1 - 373 60 CYS H H 7.43 0.020 1 - 374 60 CYS HA H 4.84 0.020 1 - 375 60 CYS HB2 H 3.19 0.020 1 - 376 60 CYS HB3 H 2.69 0.020 1 - 377 60 CYS N N 116.70 0.200 1 - 378 61 GLY H H 8.13 0.020 1 - 379 61 GLY HA2 H 4.00 0.020 2 - 380 61 GLY HA3 H 3.81 0.020 2 - 381 61 GLY N N 109.99 0.200 1 - 382 62 LEU H H 7.96 0.020 1 - 383 62 LEU HA H 4.54 0.020 1 - 384 62 LEU HB2 H 1.55 0.020 1 - 385 62 LEU HB3 H 1.55 0.020 1 - 386 62 LEU HG H 1.40 0.020 1 - 387 62 LEU HD1 H 0.81 0.020 2 - 388 62 LEU HD2 H 0.77 0.020 2 - 389 62 LEU N N 120.49 0.200 1 - 390 63 ALA H H 8.24 0.020 1 - 391 63 ALA HA H 4.22 0.020 1 - 392 63 ALA HB H 1.23 0.020 1 - 393 63 ALA N N 123.16 0.200 1 - 394 64 VAL H H 8.27 0.020 1 - 395 64 VAL HA H 4.01 0.020 1 - 396 64 VAL HB H 1.92 0.020 1 - 397 64 VAL HG1 H 0.92 0.020 2 - 398 64 VAL HG2 H 0.87 0.020 2 - 399 64 VAL N N 121.53 0.200 1 - 400 65 PRO HA H 4.43 0.020 1 - 401 65 PRO HD2 H 3.54 0.020 2 - 402 65 PRO HB2 H 2.32 0.020 1 - 403 65 PRO HB3 H 2.32 0.020 1 - 404 65 PRO HG2 H 2.05 0.020 2 - 405 65 PRO HG3 H 1.91 0.020 2 - 406 65 PRO HD3 H 3.85 0.020 2 - 407 66 HIS H H 8.54 0.020 1 - 408 66 HIS HB2 H 3.17 0.020 2 - 409 66 HIS HB3 H 3.07 0.020 2 - 410 66 HIS HA H 4.62 0.020 1 - 411 66 HIS N N 118.30 0.200 1 - 412 66 HIS HE1 H 8.48 0.020 1 - 413 66 HIS HD2 H 7.22 0.020 1 - 414 67 CYS H H 8.19 0.020 1 - 415 67 CYS HA H 4.61 0.020 1 - 416 67 CYS HB2 H 3.21 0.020 2 - 417 67 CYS HB3 H 2.52 0.020 2 - 418 67 CYS N N 126.78 0.200 1 - - stop_ - -save_ - - -####################################### -# Cited references within the entry # -####################################### - -save_ref_1 - _Saveframe_category citation - - _PubMed_ID . - _Citation_full -; -J.L.Pons, T.E.Malliavin and M.A.Delsuc, -J. Biomol. NMR 8, 445-452 (1996) -; - -save_ - - -save_ref_2 - _Saveframe_category citation - - _PubMed_ID 9730928 - _Citation_full -; -T.E.Malliavin, J.L.Pons and M.A.Delsuc, -Bioinformatics 14-7, 624-631 (1998) -; - -save_ - diff --git a/train_model/shifts/bmr4980.str.corr b/train_model/shifts/bmr4980.str.corr deleted file mode 100644 index 8f59e01..0000000 --- a/train_model/shifts/bmr4980.str.corr +++ /dev/null @@ -1,1578 +0,0 @@ -data_4980 - -#Corrected using PDB structure: 1N3ZA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 79 T HA 3.21 4.04 -#116 S HA 3.91 4.65 -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -# 95 N N 130.16 119.37 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.01 N/A N/A N/A -0.14 0.07 -# -#bmr4980.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr4980.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A -0.14 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 N/A N/A N/A +/-0.34 +/-0.07 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.885 N/A N/A N/A 0.845 0.624 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.142 N/A N/A N/A 1.791 0.378 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -1H and 15N sequential assignment and secondary structure of the monomeric N67D -mutant of bovine seminal ribonuclease -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Crescenzi Orlando . . - 2 Carotenuto Alfonso . . - 3 D'Ursi Anna M. . - 4 Tancredi Teodorico . . - 5 D'Alessio Giuseppe . . - 6 Avitabile Francesca . . - 7 Picone Delia . . - - stop_ - - _BMRB_accession_number 4980 - _BMRB_flat_file_name bmr4980.str - _Entry_type new - _Submission_date 2001-03-25 - _Accession_date 2001-03-25 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 614 - '15N chemical shifts' 129 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Letter to the Editor: 1H and 15N sequential assignment and secondary structure -of the monomeric N67D mutant of bovine seminal ribonuclease -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code . - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Crescenzi Orlando . . - 2 Carotenuto Alfonso . . - 3 D'Ursi Anna M. . - 4 Tancredi Teodorico . . - 5 D'Alessio Giuseppe . . - 6 Avitabile Francesca . . - 7 Picone Delia . . - - stop_ - - _Journal_abbreviation "J. Biomol. NMR" - _Journal_volume 20 - _Journal_issue 3 - _Page_first 289 - _Page_last 290 - _Year 2001 - - loop_ - _Keyword - - "antitumor activity" - "domain swapping" - "ribonuclease" - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_mBS-RNAse - _Saveframe_category molecular_system - - _Mol_system_name "bovine seminal ribonuclease monomer (N67D mutant)" - _Abbreviation_common mBS-RNAse - _Enzyme_commission_number 3.1.27.5 - - loop_ - _Mol_system_component_name - _Mol_label - - "ribonuclease" $mBS-RNAse - glutathione_1 $GTT - glutathione_2 $GTT - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'all disulfide bound' - - loop_ - _Biological_function - - ribonuclease - - stop_ - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - SWISS-PROT P00669 ? . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_mBS-RNAse - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "bovine seminal ribonuclease monomer" - _Name_variant N67D - _Abbreviation_common mBS-RNAse - _Mol_thiol_state 'all disulfide bound' - _Details -; -The N-terminal Met-0 is introduced by expression in E. coli. -The N67D mutation has been engeneered to prevent deamidation, which occurs spontaneously at the Asn-67 site. -; - - ############################## - # Polymer residue sequence # - ############################## - - _Ambiguous_sequence_features -; -The protein studied corresponds to the RNS_BOVIN_2 sequence from the parent entry RNS_BOVIN in the SWISS-PROT database, with the following differences: -an additional N-terminal methionine (Met-0) is present; -Asn-67 has been replaced by Asp; -Cys-31 and Cys-32 are linked to two molecules of glutathione through mixed disulfide bonds. -; - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 125 - _Mol_residue_sequence -; -MKESAAAKFERQHMDSGNSP -SSSSNYCNLMMCCRKMTQGK -CKPVNTFVHESLADVKAVCS -QKKVTCKDGQTNCYQSKSTM -RITDCRETGSSKYPNCAYKT -TQVEKHIIVACGGKPSVPVH -FDASV -; - - loop_ - _Residue_seq_code - _Residue_author_seq_code - _Residue_label - - 1 0 MET 2 1 LYS 3 2 GLU 4 3 SER 5 4 ALA - 6 5 ALA 7 6 ALA 8 7 LYS 9 8 PHE 10 9 GLU - 11 10 ARG 12 11 GLN 13 12 HIS 14 13 MET 15 14 ASP - 16 15 SER 17 16 GLY 18 17 ASN 19 18 SER 20 19 PRO - 21 20 SER 22 21 SER 23 22 SER 24 23 SER 25 24 ASN - 26 25 TYR 27 26 CYS 28 27 ASN 29 28 LEU 30 29 MET - 31 30 MET 32 31 CYS 33 32 CYS 34 33 ARG 35 34 LYS - 36 35 MET 37 36 THR 38 37 GLN 39 38 GLY 40 39 LYS - 41 40 CYS 42 41 LYS 43 42 PRO 44 43 VAL 45 44 ASN - 46 45 THR 47 46 PHE 48 47 VAL 49 48 HIS 50 49 GLU - 51 50 SER 52 51 LEU 53 52 ALA 54 53 ASP 55 54 VAL - 56 55 LYS 57 56 ALA 58 57 VAL 59 58 CYS 60 59 SER - 61 60 GLN 62 61 LYS 63 62 LYS 64 63 VAL 65 64 THR - 66 65 CYS 67 66 LYS 68 67 ASP 69 68 GLY 70 69 GLN - 71 70 THR 72 71 ASN 73 72 CYS 74 73 TYR 75 74 GLN - 76 75 SER 77 76 LYS 78 77 SER 79 78 THR 80 79 MET - 81 80 ARG 82 81 ILE 83 82 THR 84 83 ASP 85 84 CYS - 86 85 ARG 87 86 GLU 88 87 THR 89 88 GLY 90 89 SER - 91 90 SER 92 91 LYS 93 92 TYR 94 93 PRO 95 94 ASN - 96 95 CYS 97 96 ALA 98 97 TYR 99 98 LYS 100 99 THR - 101 100 THR 102 101 GLN 103 102 VAL 104 103 GLU 105 104 LYS - 106 105 HIS 107 106 ILE 108 107 ILE 109 108 VAL 110 109 ALA - 111 110 CYS 112 111 GLY 113 112 GLY 114 113 LYS 115 114 PRO - 116 115 SER 117 116 VAL 118 117 PRO 119 118 VAL 120 119 HIS - 121 120 PHE 122 121 ASP 123 122 ALA 124 123 SER 125 124 VAL - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-06-24 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1QWQ "A Chain A, Solution Structure Of The MonomericN67d Mutant Of Bovine Seminal Ribonuclease" 100.81 124 100 100 5e-70 - PDB 11BA "A Chain A, Binding Of A Substrate Analogue To ADomain Swapping Protein In The Complex Of Bovine SeminalRibonuclease With Uridylyl-2',5'-Adenosine" 100.81 124 99 100 2e-69 - PDB 11BG "A Chain A, A Potential Allosteric SubsiteGenerated By Domain Swapping In Bovine SeminalRibonuclease" 100.81 124 99 100 2e-69 - PDB 1BSR "A Chain A, Ribonuclease (Bovine, Seminal)(Bs-Rnase)" 100.81 124 99 100 2e-69 - PDB 1R3M "A Chain A, Crystal Structure Of The DimericUnswapped Form Of Bovine Seminal Ribonuclease" 100.81 124 99 100 2e-69 - PDB 1R5C "A Chain A, X-Ray Structure Of The Complex OfBovine Seminal Ribonuclease Swapping Dimer With D(Cpa)" 100.81 124 99 100 2e-69 - PDB 1R5D "A Chain A, X-Ray Structure Of Bovine SeminalRibonuclease Swapping Dimer From A New Crystal Form" 100.81 124 99 100 2e-69 - PDB 1N1X "A Chain A, Crystal Structure Analysis Of TheMonomeric [s- Carboxyamidomethyl-Cys31,S-Carboxyamidomethyl-Cys32] Bovine Seminal Ribonuclease" 100.81 124 98 98 7e-67 - PDB 1N3Z "A Chain A, Crystal Structure Of The[s-Carboxyamidomethyl-Cys31, S-Carboxyamidomethyl-Cys32] Monomeric Derivative Of TheBovine Seminal Ribonuclease In The Liganded State" 100.81 124 98 98 7e-67 - EMBL CAA26832.1 "seminal RNase (aa 47-124) [Bos taurus]" 160.26 78 99 100 3e-40 - EMBL CAA04155.1 "seminal ribonuclease [Bos taurus]" 83.33 150 99 100 2e-69 - EMBL CAA35716.1 "seminal ribonuclease [Bos taurus]" 83.33 150 99 100 2e-69 - GenBank AAB36140.1 "seminal ribonuclease [Bos taurus]" 100.81 124 99 100 2e-69 - GenBank AAB27820.1 "bovine seminal ribonuclease; BS-RNase[synthetic construct]" 100.00 125 99 100 5e-70 - PIR NRBOS "seminal ribonuclease (EC 3.1.27.5) precursor -bovine" 83.33 150 99 100 2e-69 - REF NP_861526.1 "seminal ribonuclease; seminal RNase;ribonuclease BS-1 [Bos taurus]" 83.33 150 99 100 2e-69 - SWISS-PROT P00669 "RNS_BOVIN Ribonuclease, seminal precursor(Seminal RNase) (S-RNase) (Ribonuclease BS-1)" 83.33 150 99 100 2e-69 - - stop_ - -save_ - - - ############# - # Ligands # - ############# - -save_GTT - _Saveframe_category ligand - - _Mol_type non-polymer - _Name_common GLUTATHIONE - _Abbreviation_common GTT - _Name_IUPAC . - _BMRB_code ? - _PDB_code GTT - _Mol_empirical_formula 'C10 H18 N3 O6 S1' - _Mol_charge 1+ - _Mol_paramagnetic ? - _Mol_aromatic ? - _Details . - - loop_ - _Atom_name - _PDB_atom_name - _Atom_type - _Atom_chirality - _Atom_charge - _Atom_oxidation_number - _Atom_unpaired_electrons - - N1 N1 N ? 1 ? ? - CA1 CA1 C ? 0 ? ? - C1 C1 C ? 0 ? ? - O11 O11 O ? 0 ? ? - O12 O12 O ? 0 ? ? - CB1 CB1 C ? 0 ? ? - CG1 CG1 C ? 0 ? ? - CD1 CD1 C ? 0 ? ? - OE1 OE1 O ? 0 ? ? - N2 N2 N ? 0 ? ? - CA2 CA2 C ? 0 ? ? - C2 C2 C ? 0 ? ? - O2 O2 O ? 0 ? ? - CB2 CB2 C ? 0 ? ? - SG2 SG2 S ? 0 ? ? - N3 N3 N ? 0 ? ? - CA3 CA3 C ? 0 ? ? - C3 C3 C ? 0 ? ? - O31 O31 O ? 0 ? ? - O32 O32 O ? 0 ? ? - 1HB2 1HB2 H ? 0 ? ? - 2HB2 2HB2 H ? 0 ? ? - HA2 HA2 H ? 0 ? ? - HN2 HN2 H ? 0 ? ? - 1HG1 1HG1 H ? 0 ? ? - 2HG1 2HG1 H ? 0 ? ? - 1HB1 1HB1 H ? 0 ? ? - 2HB1 2HB1 H ? 0 ? ? - HA1 HA1 H ? 0 ? ? - 1HN1 1HN1 H ? 0 ? ? - 2HN1 2HN1 H ? 0 ? ? - 3HN1 3HN1 H ? 0 ? ? - HN3 HN3 H ? 0 ? ? - 1HA3 1HA3 H ? 0 ? ? - 2HA3 2HA3 H ? 0 ? ? - HSG HSG H ? 0 ? ? - HO2 HO2 H ? 0 ? ? - HO3 HO3 H ? 0 ? ? - - stop_ - - loop_ - _Bond_order - _Bond_atom_one_atom_name - _Bond_atom_two_atom_name - _PDB_bond_atom_one_atom_name - _PDB_bond_atom_two_atom_name - - SING N1 CA1 N1 CA1 - SING N1 1HN1 N1 1HN1 - SING N1 2HN1 N1 2HN1 - SING N1 3HN1 N1 3HN1 - SING CA1 C1 CA1 C1 - SING CA1 CB1 CA1 CB1 - SING CA1 HA1 CA1 HA1 - DOUB C1 O11 C1 O11 - SING C1 O12 C1 O12 - SING O12 HO2 O12 HO2 - SING CB1 CG1 CB1 CG1 - SING CB1 1HB1 CB1 1HB1 - SING CB1 2HB1 CB1 2HB1 - SING CG1 CD1 CG1 CD1 - SING CG1 1HG1 CG1 1HG1 - SING CG1 2HG1 CG1 2HG1 - DOUB CD1 OE1 CD1 OE1 - SING CD1 N2 CD1 N2 - SING N2 CA2 N2 CA2 - SING N2 HN2 N2 HN2 - SING CA2 C2 CA2 C2 - SING CA2 CB2 CA2 CB2 - SING CA2 HA2 CA2 HA2 - DOUB C2 O2 C2 O2 - SING C2 N3 C2 N3 - SING CB2 SG2 CB2 SG2 - SING CB2 1HB2 CB2 1HB2 - SING CB2 2HB2 CB2 2HB2 - SING SG2 HSG SG2 HSG - SING N3 CA3 N3 CA3 - SING N3 HN3 N3 HN3 - SING CA3 C3 CA3 C3 - SING CA3 1HA3 CA3 1HA3 - SING CA3 2HA3 CA3 2HA3 - DOUB C3 O31 C3 O31 - SING C3 O32 C3 O32 - SING O32 HO3 O32 HO3 - - stop_ - -save_ - - - ######################################## - # Molecular bond linkage definitions # - ######################################## - -save_crosslink_bonds - _Saveframe_category crosslink_bonds - - - loop_ - _Bond_order - _Bond_type - _Atom_one_mol_system_component_name - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_atom_name - _Atom_two_mol_system_component_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_atom_name - - single disulfide "ribonuclease" 32 CYS SG glutathione_1 . GTT SG2 - single disulfide "ribonuclease" 33 CYS SG glutathione_2 . GTT SG2 - single disulfide "ribonuclease" 27 CYS SG "ribonuclease" 85 CYS SG - single disulfide "ribonuclease" 41 CYS SG "ribonuclease" 96 CYS SG - single disulfide "ribonuclease" 59 CYS SG "ribonuclease" 111 CYS SG - single disulfide "ribonuclease" 66 CYS SG "ribonuclease" 73 CYS SG - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - _Organ - _Secretion - - $mBS-RNAse bull 9913 Eukaryota Metazoa Bos taurus "seminal vesicles" "seminal plasma" - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_type - _Vector_name - - $mBS-RNAse 'recombinant technology' "E. coli" Escherichia coli BL21(DE3) plasmid pET-22b+ - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_15N-labelled - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $mBS-RNAse 2.0 mM "[U-97% 15N]" - $GTT 4.0 mM . - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_nmrPipe - _Saveframe_category software - - _Name nmrPipe - - loop_ - _Task - - "data processing" - - stop_ - - _Citation_label $ref_1 - -save_ - - -save_nmrView - _Saveframe_category software - - _Name nmrView - _Version 4.0.3 - - loop_ - _Task - - "spectra visualization" - - stop_ - - _Citation_label $ref_2 - -save_ - - -save_dyana - _Saveframe_category software - - _Name dyana - _Version 1.5 - - loop_ - _Task - - "simulated annealing" - - stop_ - - _Citation_label $ref_3 - -save_ - - -save_amber - _Saveframe_category software - - _Name amber - _Version 5.0 - - loop_ - _Task - - "restrained minimization" - - stop_ - - _Citation_label $ref_4 - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DRX - _Field_strength 500 - -save_ - - -save_NMR_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DRX - _Field_strength 600 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -2D 1H-1H COSY -2D 1H-1H DQ-COSY -2D 1H-1H NOESY -2D 1H-1H TOCSY -2D 1H-1H CLEAN-TOCSY -2D 1H-15N HSQC -3D 1H-1H-15N NOESY -3D 1H-1H-15N TOCSY -3D HNHA -3D HNHB -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_standard - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 5.65 0.02 n/a - temperature 300 0.2 K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - H2O H 1 . ppm 4.70 internal direct . . . . - DSS N 15 . ppm . internal indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_shift_set_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $15N-labelled - - stop_ - - _Sample_conditions_label $standard - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name "ribonuclease" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 3 GLU N N 125.26 . 1 - 2 3 GLU H H 8.45 . 1 - 3 3 GLU HA H 4.34 . 1 - 4 3 GLU HB2 H 2.06 . 2 - 5 3 GLU HB3 H 1.88 . 2 - 6 3 GLU HG2 H 2.41 . 2 - 7 3 GLU HG3 H 2.17 . 2 - 8 4 SER N N 123.76 . 1 - 9 4 SER H H 8.76 . 1 - 10 4 SER HA H 4.47 . 1 - 11 4 SER HB2 H 4.34 . 2 - 12 4 SER HB3 H 4.09 . 2 - 13 5 ALA N N 124.56 . 1 - 14 5 ALA H H 8.96 . 1 - 15 5 ALA HA H 4.18 . 1 - 16 5 ALA HB H 1.57 . 1 - 17 6 ALA N N 121.06 . 1 - 18 6 ALA H H 8.66 . 1 - 19 6 ALA HA H 4.35 . 1 - 20 6 ALA HB H 1.45 . 1 - 21 7 ALA N N 122.96 . 1 - 22 7 ALA H H 8.01 . 1 - 23 7 ALA HA H 4.18 . 1 - 24 7 ALA HB H 1.57 . 1 - 25 8 LYS N N 122.26 . 1 - 26 8 LYS H H 8.74 . 1 - 27 8 LYS HA H 3.98 . 1 - 28 8 LYS HB2 H 1.97 . 2 - 29 8 LYS HB3 H 1.80 . 2 - 30 8 LYS HG2 H 1.57 . 2 - 31 8 LYS HG3 H 1.43 . 2 - 32 9 PHE N N 119.76 . 1 - 33 9 PHE H H 8.06 . 1 - 34 9 PHE HA H 4.35 . 1 - 35 9 PHE HB2 H 3.46 . 2 - 36 9 PHE HB3 H 2.93 . 2 - 37 9 PHE HD1 H 6.98 . 1 - 38 9 PHE HD2 H 6.98 . 1 - 39 9 PHE HE1 H 6.83 . 1 - 40 9 PHE HE2 H 6.83 . 1 - 41 9 PHE HZ H 7.00 . 1 - 42 10 GLU N N 119.16 . 1 - 43 10 GLU H H 7.92 . 1 - 44 10 GLU HA H 3.72 . 1 - 45 10 GLU HB2 H 2.72 . 2 - 46 10 GLU HB3 H 2.22 . 2 - 47 11 ARG N N 120.06 . 1 - 48 11 ARG H H 8.32 . 1 - 49 11 ARG HA H 4.17 . 1 - 50 11 ARG HB2 H 1.97 . 2 - 51 11 ARG HB3 H 1.86 . 2 - 52 11 ARG HG2 H 1.57 . 2 - 53 11 ARG HD2 H 3.19 . 2 - 54 11 ARG HD3 H 3.08 . 2 - 55 11 ARG NE N 83.30 . 1 - 56 11 ARG HE H 9.68 . 1 - 57 12 GLN N N 111.36 . 1 - 58 12 GLN H H 8.43 . 1 - 59 12 GLN HA H 3.76 . 1 - 60 12 GLN HB2 H 1.34 . 2 - 61 12 GLN HB3 H 0.97 . 2 - 62 12 GLN HG2 H 2.60 . 2 - 63 12 GLN HG3 H 2.02 . 2 - 64 13 HIS N N 105.76 . 1 - 65 13 HIS H H 7.71 . 1 - 66 13 HIS HA H 4.90 . 1 - 67 13 HIS HB2 H 2.50 . 2 - 68 13 HIS HB3 H 1.75 . 2 - 69 13 HIS HD2 H 6.56 . 1 - 70 13 HIS HE1 H 7.38 . 1 - 71 14 MET N N 116.36 . 1 - 72 14 MET H H 8.04 . 1 - 73 14 MET HA H 5.42 . 1 - 74 14 MET HB2 H 2.76 . 2 - 75 14 MET HB3 H 2.22 . 2 - 76 14 MET HG2 H 2.32 . 2 - 77 14 MET HE H 1.94 . 1 - 78 15 ASP N N 123.06 . 1 - 79 15 ASP H H 8.80 . 1 - 80 15 ASP HA H 4.99 . 1 - 81 15 ASP HB2 H 2.35 . 2 - 82 15 ASP HB3 H 2.30 . 2 - 83 16 SER N N 121.06 . 1 - 84 16 SER H H 8.95 . 1 - 85 16 SER HA H 4.18 . 1 - 86 16 SER HB2 H 3.81 . 2 - 87 16 SER HB3 H 3.67 . 2 - 88 17 GLY N N 110.86 . 1 - 89 17 GLY H H 8.59 . 1 - 90 17 GLY HA2 H 4.09 . 2 - 91 17 GLY HA3 H 3.87 . 2 - 93 18 ASN H H 7.98 . 1 - 94 18 ASN HA H 4.63 . 1 - 95 18 ASN HB2 H 2.64 . 2 - 96 18 ASN HB3 H 2.58 . 2 - 97 18 ASN ND2 N 113.90 . 1 - 98 18 ASN HD21 H 7.80 . 2 - 99 18 ASN HD22 H 6.78 . 2 - 100 19 SER N N 116.76 . 1 - 101 19 SER H H 8.29 . 1 - 102 19 SER HA H 4.17 . 1 - 103 19 SER HB2 H 3.63 . 2 - 104 19 SER HB3 H 3.58 . 2 - 105 20 PRO HA H 4.18 . 1 - 106 21 SER N N 114.76 . 1 - 107 21 SER H H 8.12 . 1 - 108 21 SER HA H 4.32 . 1 - 109 21 SER HB2 H 3.78 . 2 - 110 21 SER HB3 H 3.62 . 2 - 111 22 SER N N 117.96 . 1 - 112 22 SER H H 8.41 . 1 - 113 22 SER HA H 4.36 . 1 - 114 22 SER HB2 H 3.90 . 1 - 115 22 SER HB3 H 3.90 . 1 - 116 23 SER N N 116.16 . 1 - 117 23 SER H H 8.28 . 1 - 118 23 SER HA H 4.55 . 1 - 119 23 SER HB2 H 3.98 . 2 - 120 23 SER HB3 H 3.88 . 2 - 121 24 SER N N 118.36 . 1 - 122 24 SER H H 8.38 . 1 - 123 24 SER HA H 4.50 . 1 - 124 24 SER HB2 H 4.06 . 2 - 125 24 SER HB3 H 3.94 . 2 - 126 25 ASN N N 119.66 . 1 - 127 25 ASN H H 8.48 . 1 - 128 25 ASN HA H 4.90 . 1 - 129 25 ASN HB2 H 2.93 . 2 - 130 25 ASN HB3 H 2.75 . 2 - 131 25 ASN ND2 N 113.90 . 1 - 132 25 ASN HD21 H 7.66 . 2 - 133 25 ASN HD22 H 7.18 . 2 - 134 26 TYR N N 120.76 . 1 - 135 26 TYR H H 7.76 . 1 - 136 26 TYR HA H 3.91 . 1 - 137 26 TYR HB2 H 3.25 . 2 - 138 26 TYR HB3 H 2.74 . 2 - 139 26 TYR HD1 H 6.96 . 1 - 140 26 TYR HD2 H 6.96 . 1 - 141 26 TYR HE1 H 6.38 . 1 - 142 26 TYR HE2 H 6.38 . 1 - 143 27 CYS N N 114.46 . 1 - 144 27 CYS H H 7.80 . 1 - 145 27 CYS HA H 3.76 . 1 - 146 27 CYS HB2 H 3.06 . 2 - 147 27 CYS HB3 H 2.10 . 2 - 148 28 ASN N N 119.56 . 1 - 149 28 ASN H H 7.77 . 1 - 150 28 ASN HA H 4.37 . 1 - 151 28 ASN HB2 H 2.85 . 2 - 152 28 ASN ND2 N 109.50 . 1 - 153 28 ASN HD21 H 7.63 . 2 - 154 28 ASN HD22 H 6.95 . 2 - 155 29 LEU N N 119.26 . 1 - 156 29 LEU H H 7.43 . 1 - 157 29 LEU HA H 4.05 . 1 - 158 29 LEU HB2 H 1.52 . 2 - 159 29 LEU HG H 1.35 . 1 - 160 29 LEU HD1 H 0.74 . 1 - 161 29 LEU HD2 H 0.74 . 1 - 162 30 MET N N 117.26 . 1 - 163 30 MET H H 8.47 . 1 - 164 30 MET HA H 4.14 . 1 - 165 30 MET HB2 H 0.81 . 1 - 166 30 MET HB3 H 0.81 . 1 - 167 30 MET HG2 H 2.31 . 2 - 168 30 MET HG3 H 1.33 . 2 - 169 31 MET N N 116.16 . 1 - 170 31 MET H H 8.67 . 1 - 171 31 MET HA H 4.27 . 1 - 172 31 MET HB2 H 1.64 . 2 - 173 31 MET HB3 H 1.35 . 2 - 174 31 MET HG2 H 2.30 . 2 - 175 31 MET HG3 H 0.46 . 2 - 176 32 CYS N N 115.36 . 1 - 177 32 CYS H H 6.59 . 1 - 178 32 CYS HA H 4.70 . 1 - 179 32 CYS HB2 H 3.35 . 2 - 180 32 CYS HB3 H 3.12 . 2 - 181 33 CYS N N 123.26 . 1 - 182 33 CYS H H 9.45 . 1 - 183 33 CYS HA H 4.39 . 1 - 184 33 CYS HB2 H 3.16 . 2 - 185 33 CYS HB3 H 3.10 . 2 - 186 34 ARG N N 116.06 . 1 - 187 34 ARG H H 8.10 . 1 - 188 34 ARG HA H 4.45 . 1 - 189 34 ARG HB2 H 2.38 . 2 - 190 34 ARG HB3 H 1.89 . 2 - 191 34 ARG HG2 H 1.84 . 2 - 192 34 ARG HG3 H 1.72 . 2 - 193 34 ARG HD2 H 3.43 . 2 - 194 34 ARG HD3 H 3.09 . 2 - 195 34 ARG NE N 83.80 . 1 - 196 34 ARG HE H 7.29 . 1 - 197 35 LYS N N 110.26 . 1 - 198 35 LYS H H 7.69 . 1 - 199 35 LYS HA H 4.34 . 1 - 200 35 LYS HB2 H 2.18 . 2 - 201 35 LYS HB3 H 1.94 . 2 - 202 35 LYS HG2 H 1.41 . 2 - 203 35 LYS HG3 H 1.26 . 2 - 204 35 LYS HD2 H 1.68 . 2 - 205 35 LYS HD3 H 1.58 . 2 - 206 36 MET N N 115.86 . 1 - 207 36 MET H H 8.20 . 1 - 208 36 MET HA H 4.72 . 1 - 209 36 MET HB2 H 2.33 . 2 - 210 36 MET HB3 H 1.99 . 2 - 211 36 MET HG2 H 2.57 . 2 - 212 36 MET HG3 H 2.18 . 2 - 213 37 THR N N 106.86 . 1 - 214 37 THR H H 7.56 . 1 - 215 37 THR HA H 5.23 . 1 - 216 37 THR HB H 4.79 . 1 - 217 37 THR HG2 H 1.15 . 1 - 218 38 GLN N N 120.26 . 1 - 219 38 GLN H H 7.33 . 1 - 220 38 GLN HA H 4.51 . 1 - 221 38 GLN HB2 H 2.04 . 1 - 222 38 GLN HB3 H 2.04 . 1 - 223 38 GLN HG2 H 2.35 . 1 - 224 38 GLN HG3 H 2.35 . 1 - 225 38 GLN NE2 N 111.80 . 1 - 226 38 GLN HE21 H 7.39 . 2 - 227 38 GLN HE22 H 6.47 . 2 - 228 39 GLY N N 117.56 . 1 - 229 39 GLY H H 8.35 . 1 - 230 39 GLY HA2 H 4.16 . 2 - 231 39 GLY HA3 H 3.20 . 2 - 232 40 LYS N N 116.16 . 1 - 233 40 LYS H H 7.22 . 1 - 234 40 LYS HA H 3.53 . 1 - 235 40 LYS HB2 H 1.59 . 2 - 236 40 LYS HB3 H 1.48 . 2 - 237 40 LYS HG2 H 1.11 . 2 - 238 40 LYS HG3 H 0.93 . 2 - 239 40 LYS HD2 H 1.49 . 2 - 240 40 LYS HE2 H 2.82 . 2 - 242 41 CYS H H 8.89 . 1 - 243 41 CYS HA H 4.67 . 1 - 244 41 CYS HB2 H 2.98 . 2 - 245 41 CYS HB3 H 2.76 . 2 - 246 42 LYS N N 129.46 . 1 - 247 42 LYS H H 7.90 . 1 - 248 42 LYS HA H 4.53 . 1 - 249 42 LYS HB2 H 1.66 . 2 - 250 43 PRO HA H 4.56 . 1 - 251 43 PRO HB2 H 2.47 . 2 - 252 43 PRO HB3 H 2.07 . 2 - 253 43 PRO HG2 H 2.17 . 2 - 254 43 PRO HD2 H 4.02 . 2 - 255 43 PRO HD3 H 3.89 . 2 - 256 44 VAL N N 110.96 . 1 - 257 44 VAL H H 6.97 . 1 - 258 44 VAL HA H 5.29 . 1 - 259 44 VAL HB H 2.12 . 1 - 260 44 VAL HG1 H 0.95 . 1 - 261 44 VAL HG2 H 0.95 . 1 - 262 45 ASN N N 119.76 . 1 - 263 45 ASN H H 8.74 . 1 - 264 45 ASN HA H 4.76 . 1 - 265 45 ASN HB2 H 2.35 . 2 - 266 45 ASN HB3 H 2.10 . 2 - 267 45 ASN ND2 N 115.10 . 1 - 268 45 ASN HD21 H 6.76 . 2 - 269 45 ASN HD22 H 4.19 . 2 - 270 46 THR N N 119.86 . 1 - 271 46 THR H H 6.94 . 1 - 272 46 THR HA H 5.13 . 1 - 273 46 THR HB H 2.25 . 1 - 274 46 THR HG2 H 0.73 . 1 - 275 47 PHE N N 124.36 . 1 - 276 47 PHE H H 9.32 . 1 - 277 47 PHE HA H 4.90 . 1 - 278 47 PHE HB2 H 2.70 . 2 - 279 47 PHE HB3 H 2.58 . 2 - 280 47 PHE HD1 H 6.81 . 1 - 281 47 PHE HD2 H 6.81 . 1 - 282 47 PHE HE1 H 6.87 . 1 - 283 47 PHE HE2 H 6.87 . 1 - 284 47 PHE HZ H 6.48 . 1 - 285 48 VAL N N 120.66 . 1 - 286 48 VAL H H 9.33 . 1 - 287 48 VAL HA H 4.19 . 1 - 288 48 VAL HB H 2.47 . 1 - 289 48 VAL HG1 H 0.99 . 2 - 290 48 VAL HG2 H 0.87 . 2 - 291 49 HIS N N 124.46 . 1 - 292 49 HIS H H 8.77 . 1 - 293 49 HIS HA H 5.30 . 1 - 294 49 HIS HB2 H 3.43 . 2 - 295 49 HIS HB3 H 2.79 . 2 - 296 49 HIS HD2 H 6.54 . 1 - 297 49 HIS HE1 H 7.94 . 1 - 298 50 GLU N N 116.26 . 1 - 299 50 GLU H H 6.56 . 1 - 300 50 GLU HA H 4.72 . 1 - 301 50 GLU HB2 H 1.45 . 1 - 302 50 GLU HB3 H 1.45 . 1 - 303 50 GLU HG2 H 2.55 . 1 - 304 50 GLU HG3 H 2.55 . 1 - 305 51 SER N N 116.66 . 1 - 306 51 SER H H 9.59 . 1 - 307 51 SER HA H 4.19 . 1 - 308 51 SER HB2 H 4.25 . 2 - 309 51 SER HB3 H 4.05 . 2 - 310 52 LEU N N 123.26 . 1 - 311 52 LEU H H 8.78 . 1 - 312 52 LEU HA H 4.05 . 1 - 313 52 LEU HB2 H 1.74 . 1 - 314 52 LEU HB3 H 1.74 . 1 - 315 52 LEU HG H 1.58 . 1 - 316 52 LEU HD1 H 1.06 . 2 - 317 52 LEU HD2 H 0.98 . 2 - 318 53 ALA N N 119.66 . 1 - 319 53 ALA H H 8.46 . 1 - 320 53 ALA HA H 3.93 . 1 - 321 53 ALA HB H 1.36 . 1 - 322 54 ASP N N 119.46 . 1 - 323 54 ASP H H 7.83 . 1 - 324 54 ASP HA H 4.35 . 1 - 325 54 ASP HB2 H 2.91 . 2 - 326 54 ASP HB3 H 2.44 . 2 - 327 55 VAL N N 120.96 . 1 - 328 55 VAL H H 7.88 . 1 - 329 55 VAL HA H 3.68 . 1 - 330 55 VAL HB H 2.14 . 1 - 331 55 VAL HG1 H 1.03 . 1 - 332 55 VAL HG2 H 1.03 . 1 - 333 56 LYS N N 119.16 . 1 - 334 56 LYS H H 9.00 . 1 - 335 56 LYS HA H 3.62 . 1 - 336 56 LYS HB2 H 1.82 . 2 - 337 56 LYS HB3 H 1.81 . 2 - 338 56 LYS HG2 H 1.66 . 2 - 339 56 LYS HG3 H 1.14 . 2 - 340 57 ALA N N 119.36 . 1 - 341 57 ALA H H 7.53 . 1 - 342 57 ALA HA H 3.97 . 1 - 343 57 ALA HB H 1.44 . 1 - 344 58 VAL N N 120.16 . 1 - 345 58 VAL H H 7.58 . 1 - 346 58 VAL HA H 3.18 . 1 - 347 58 VAL HB H 2.16 . 1 - 348 58 VAL HG1 H 1.09 . 2 - 349 58 VAL HG2 H 0.72 . 2 - 350 59 CYS N N 112.26 . 1 - 351 59 CYS H H 6.81 . 1 - 352 59 CYS HA H 3.49 . 1 - 353 59 CYS HB2 H 2.65 . 2 - 354 59 CYS HB3 H 2.52 . 2 - 355 60 SER N N 112.36 . 1 - 356 60 SER H H 7.48 . 1 - 357 60 SER HA H 4.55 . 1 - 358 60 SER HB2 H 3.91 . 2 - 359 60 SER HB3 H 3.87 . 2 - 360 61 GLN N N 123.56 . 1 - 361 61 GLN H H 7.70 . 1 - 362 61 GLN HA H 4.56 . 1 - 363 61 GLN HB2 H 2.33 . 2 - 364 61 GLN HG2 H 2.68 . 2 - 365 62 LYS N N 121.56 . 1 - 366 62 LYS H H 7.54 . 1 - 367 62 LYS HA H 4.22 . 1 - 368 62 LYS HB2 H 1.91 . 2 - 369 62 LYS HB3 H 1.80 . 2 - 370 62 LYS HG2 H 1.38 . 2 - 371 62 LYS HG3 H 1.19 . 2 - 372 63 LYS N N 129.06 . 1 - 373 63 LYS H H 8.41 . 1 - 374 63 LYS HA H 4.06 . 1 - 375 63 LYS HB2 H 1.60 . 2 - 376 63 LYS HB3 H 1.52 . 2 - 377 63 LYS HG2 H 1.19 . 2 - 378 63 LYS HG3 H 1.12 . 2 - 379 64 VAL N N 120.86 . 1 - 380 64 VAL H H 8.32 . 1 - 381 64 VAL HA H 4.48 . 1 - 382 64 VAL HB H 2.10 . 1 - 383 64 VAL HG1 H 0.67 . 2 - 384 64 VAL HG2 H 0.38 . 2 - 385 65 THR N N 116.06 . 1 - 386 65 THR H H 7.96 . 1 - 387 65 THR HA H 4.26 . 1 - 388 65 THR HB H 3.85 . 1 - 389 65 THR HG2 H 1.26 . 1 - 390 66 CYS N N 123.96 . 1 - 391 66 CYS H H 8.79 . 1 - 392 66 CYS HA H 4.43 . 1 - 393 66 CYS HB2 H 3.39 . 2 - 394 66 CYS HB3 H 2.87 . 2 - 395 67 LYS N N 127.26 . 1 - 396 67 LYS H H 10.96 . 1 - 397 67 LYS HA H 3.97 . 1 - 398 67 LYS HB2 H 1.89 . 2 - 399 67 LYS HB3 H 1.76 . 2 - 400 67 LYS HG2 H 1.49 . 2 - 401 68 ASP N N 116.16 . 1 - 402 68 ASP H H 8.02 . 1 - 403 68 ASP HA H 4.43 . 1 - 404 68 ASP HB2 H 2.96 . 2 - 405 68 ASP HB3 H 2.56 . 2 - 406 69 GLY N N 108.06 . 1 - 407 69 GLY H H 8.03 . 1 - 408 69 GLY HA2 H 4.22 . 2 - 409 69 GLY HA3 H 3.47 . 2 - 410 70 GLN N N 119.26 . 1 - 411 70 GLN H H 8.12 . 1 - 412 70 GLN HA H 4.32 . 1 - 413 70 GLN HB2 H 2.12 . 2 - 414 70 GLN HB3 H 1.89 . 2 - 415 70 GLN HG2 H 2.30 . 2 - 416 71 THR N N 111.76 . 1 - 417 71 THR H H 8.55 . 1 - 418 71 THR HA H 4.46 . 1 - 419 71 THR HB H 4.34 . 1 - 420 71 THR HG2 H 1.14 . 1 - 421 72 ASN N N 118.76 . 1 - 422 72 ASN H H 8.22 . 1 - 423 72 ASN HA H 4.82 . 1 - 424 72 ASN HB2 H 3.01 . 2 - 425 72 ASN HB3 H 2.80 . 2 - 426 72 ASN ND2 N 111.40 . 1 - 427 72 ASN HD21 H 7.40 . 2 - 428 72 ASN HD22 H 6.68 . 2 - 429 73 CYS N N 117.26 . 1 - 430 73 CYS H H 7.48 . 1 - 431 73 CYS HA H 5.38 . 1 - 432 73 CYS HB2 H 2.61 . 2 - 433 73 CYS HB3 H 2.56 . 2 - 434 74 TYR N N 119.06 . 1 - 435 74 TYR H H 8.98 . 1 - 436 74 TYR HA H 5.09 . 1 - 437 74 TYR HB2 H 2.91 . 2 - 438 74 TYR HB3 H 2.15 . 2 - 439 74 TYR HD1 H 6.69 . 1 - 440 74 TYR HD2 H 6.69 . 1 - 441 74 TYR HE1 H 6.54 . 1 - 442 74 TYR HE2 H 6.54 . 1 - 443 75 GLN N N 122.36 . 1 - 444 75 GLN H H 9.48 . 1 - 445 75 GLN HA H 5.38 . 1 - 446 75 GLN HB2 H 1.86 . 2 - 447 75 GLN HB3 H 1.66 . 2 - 448 75 GLN HG2 H 2.43 . 2 - 449 75 GLN NE2 N 108.60 . 1 - 450 75 GLN HE21 H 6.49 . 2 - 451 75 GLN HE22 H 6.41 . 2 - 452 76 SER N N 121.96 . 1 - 453 76 SER H H 9.29 . 1 - 454 76 SER HA H 4.68 . 1 - 455 76 SER HB2 H 4.80 . 2 - 456 77 LYS N N 126.46 . 1 - 457 77 LYS H H 8.94 . 1 - 458 77 LYS HA H 4.18 . 1 - 459 77 LYS HB2 H 1.84 . 1 - 460 77 LYS HB3 H 1.84 . 1 - 461 77 LYS HG2 H 1.47 . 2 - 462 77 LYS HD2 H 1.70 . 2 - 463 77 LYS HE2 H 2.93 . 2 - 464 78 SER N N 113.46 . 1 - 465 78 SER H H 8.59 . 1 - 466 78 SER HA H 4.84 . 1 - 467 78 SER HB2 H 3.90 . 2 - 468 78 SER HB3 H 3.72 . 2 - 469 78 SER HG H 5.55 . 1 - 470 79 THR N N 113.06 . 1 - 471 79 THR H H 8.13 . 1 - 472 79 THR HA H 3.22 . 1 - 473 79 THR HB H 3.66 . 1 - 474 79 THR HG2 H 0.69 . 1 - 475 80 MET N N 120.46 . 1 - 476 80 MET H H 8.51 . 1 - 477 80 MET HA H 4.62 . 1 - 478 80 MET HB2 H 1.83 . 2 - 479 81 ARG N N 121.96 . 1 - 480 81 ARG H H 9.51 . 1 - 481 81 ARG HA H 4.34 . 1 - 482 81 ARG HB2 H 1.84 . 2 - 483 81 ARG HG2 H 1.70 . 2 - 484 81 ARG HD2 H 3.27 . 2 - 485 81 ARG HD3 H 3.10 . 2 - 486 81 ARG NE N 85.30 . 1 - 487 81 ARG HE H 7.34 . 1 - 488 82 ILE N N 119.76 . 1 - 489 82 ILE H H 8.64 . 1 - 490 82 ILE HA H 5.26 . 1 - 491 82 ILE HB H 1.81 . 1 - 492 82 ILE HG2 H 0.77 . 1 - 493 82 ILE HG12 H 1.23 . 2 - 494 82 ILE HG13 H 0.96 . 2 - 495 82 ILE HD1 H 0.70 . 1 - 496 83 THR N N 118.36 . 1 - 497 83 THR H H 9.26 . 1 - 498 83 THR HA H 5.01 . 1 - 499 83 THR HB H 3.90 . 1 - 500 83 THR HG2 H 1.22 . 1 - 501 84 ASP N N 127.06 . 1 - 502 84 ASP H H 9.24 . 1 - 503 84 ASP HA H 5.01 . 1 - 504 84 ASP HB2 H 2.58 . 2 - 505 84 ASP HB3 H 2.46 . 2 - 506 85 CYS N N 121.36 . 1 - 507 85 CYS H H 8.81 . 1 - 508 85 CYS HA H 5.91 . 1 - 509 85 CYS HB2 H 2.82 . 2 - 510 85 CYS HB3 H 2.53 . 2 - 511 86 ARG N N 121.36 . 1 - 512 86 ARG H H 8.20 . 1 - 513 86 ARG HA H 5.39 . 1 - 514 86 ARG HB2 H 1.94 . 2 - 515 86 ARG HB3 H 1.84 . 2 - 516 86 ARG HG2 H 1.73 . 2 - 517 86 ARG HD2 H 3.25 . 2 - 518 86 ARG NE N 85.40 . 1 - 519 86 ARG HE H 7.79 . 1 - 520 87 GLU N N 127.86 . 1 - 521 87 GLU H H 8.76 . 1 - 522 87 GLU HA H 4.26 . 1 - 523 87 GLU HB2 H 2.02 . 2 - 524 88 THR N N 114.86 . 1 - 525 88 THR H H 8.12 . 1 - 526 88 THR HA H 4.49 . 1 - 527 88 THR HB H 4.50 . 1 - 528 88 THR HG2 H 1.06 . 1 - 529 89 GLY N N 106.96 . 1 - 530 89 GLY H H 8.77 . 1 - 531 89 GLY HA2 H 3.90 . 1 - 532 89 GLY HA3 H 3.90 . 1 - 533 90 SER N N 112.16 . 1 - 534 90 SER H H 7.60 . 1 - 535 90 SER HA H 4.47 . 1 - 536 90 SER HB2 H 3.78 . 2 - 537 90 SER HB3 H 3.73 . 2 - 538 91 SER N N 117.46 . 1 - 539 91 SER H H 6.99 . 1 - 540 91 SER HA H 3.91 . 1 - 541 91 SER HB2 H 4.07 . 2 - 542 91 SER HB3 H 3.82 . 2 - 544 92 LYS H H 7.53 . 1 - 545 92 LYS HA H 4.41 . 1 - 546 92 LYS HB2 H 1.69 . 2 - 547 92 LYS HG2 H 1.33 . 2 - 548 92 LYS HE2 H 3.00 . 2 - 549 93 TYR N N 131.06 . 1 - 550 93 TYR H H 9.29 . 1 - 551 93 TYR HA H 3.68 . 1 - 552 93 TYR HB2 H 3.38 . 2 - 553 93 TYR HB3 H 2.75 . 2 - 554 93 TYR HD1 H 6.90 . 1 - 555 93 TYR HD2 H 6.90 . 1 - 556 93 TYR HE1 H 6.96 . 1 - 557 93 TYR HE2 H 6.96 . 1 - 558 94 PRO HA H 3.01 . 1 - 559 94 PRO HB2 H 1.16 . 2 - 560 94 PRO HG2 H 1.38 . 2 - 561 94 PRO HD2 H 3.33 . 2 - 562 94 PRO HD3 H 3.24 . 2 - 563 95 ASN N N 130.16 . 1 - 564 95 ASN H H 8.82 . 1 - 565 95 ASN HA H 4.91 . 1 - 566 95 ASN HB2 H 2.68 . 2 - 567 95 ASN ND2 N 114.00 . 1 - 568 95 ASN HD21 H 7.68 . 2 - 569 95 ASN HD22 H 6.92 . 2 - 570 96 CYS N N 121.56 . 1 - 571 96 CYS H H 7.69 . 1 - 572 96 CYS HA H 4.76 . 1 - 573 96 CYS HB2 H 2.94 . 2 - 574 96 CYS HB3 H 2.80 . 2 - 575 97 ALA N N 128.56 . 1 - 576 97 ALA H H 8.63 . 1 - 577 97 ALA HA H 4.71 . 1 - 578 97 ALA HB H 1.14 . 1 - 579 98 TYR N N 117.56 . 1 - 580 98 TYR H H 9.37 . 1 - 581 98 TYR HA H 4.88 . 1 - 582 98 TYR HB2 H 2.48 . 2 - 583 98 TYR HB3 H 2.36 . 2 - 584 98 TYR HD1 H 6.96 . 1 - 585 98 TYR HD2 H 6.96 . 1 - 586 98 TYR HE1 H 6.43 . 1 - 587 98 TYR HE2 H 6.43 . 1 - 588 98 TYR HH H 9.13 . 1 - 589 99 LYS N N 124.76 . 1 - 590 99 LYS H H 9.43 . 1 - 591 99 LYS HA H 4.72 . 1 - 592 99 LYS HB2 H 1.89 . 2 - 593 99 LYS HB3 H 1.73 . 2 - 594 99 LYS HG2 H 1.44 . 2 - 595 99 LYS HG3 H 1.39 . 2 - 596 100 THR N N 125.86 . 1 - 597 100 THR H H 9.05 . 1 - 598 100 THR HA H 5.21 . 1 - 599 100 THR HB H 4.22 . 1 - 600 100 THR HG2 H 1.31 . 1 - 601 101 THR N N 123.66 . 1 - 602 101 THR H H 8.86 . 1 - 603 101 THR HA H 4.61 . 1 - 604 101 THR HB H 4.07 . 1 - 605 101 THR HG2 H 1.21 . 1 - 606 102 GLN N N 127.76 . 1 - 607 102 GLN H H 8.82 . 1 - 608 102 GLN HA H 5.16 . 1 - 609 102 GLN HB2 H 2.06 . 2 - 610 102 GLN HB3 H 1.93 . 2 - 611 102 GLN HG2 H 2.32 . 2 - 612 103 VAL N N 120.66 . 1 - 613 103 VAL H H 8.64 . 1 - 614 103 VAL HA H 4.59 . 1 - 615 103 VAL HB H 2.05 . 1 - 616 103 VAL HG1 H 0.89 . 2 - 617 103 VAL HG2 H 0.78 . 2 - 618 104 GLU N N 121.26 . 1 - 619 104 GLU H H 8.07 . 1 - 620 104 GLU HA H 5.39 . 1 - 621 104 GLU HB2 H 1.81 . 2 - 622 104 GLU HB3 H 1.64 . 2 - 623 104 GLU HG2 H 2.13 . 2 - 624 104 GLU HG3 H 2.00 . 2 - 625 105 LYS N N 121.46 . 1 - 626 105 LYS H H 8.34 . 1 - 627 105 LYS HA H 4.76 . 1 - 628 105 LYS HB2 H 2.25 . 2 - 629 105 LYS HB3 H 1.40 . 2 - 630 105 LYS HG2 H 1.56 . 2 - 631 106 HIS N N 118.56 . 1 - 632 106 HIS H H 9.20 . 1 - 633 106 HIS HA H 4.38 . 1 - 634 106 HIS HB2 H 3.17 . 2 - 635 106 HIS HB3 H 3.11 . 2 - 636 106 HIS HD2 H 7.34 . 1 - 637 106 HIS HE1 H 8.45 . 1 - 638 107 ILE N N 113.36 . 1 - 639 107 ILE H H 8.45 . 1 - 640 107 ILE HA H 4.99 . 1 - 641 107 ILE HB H 1.77 . 1 - 642 107 ILE HG2 H 1.00 . 1 - 643 107 ILE HG12 H 1.52 . 2 - 644 107 ILE HG13 H 1.43 . 2 - 645 107 ILE HD1 H 0.98 . 1 - 646 108 ILE N N 121.56 . 1 - 647 108 ILE H H 8.31 . 1 - 648 108 ILE HA H 5.26 . 1 - 649 108 ILE HB H 1.43 . 1 - 650 108 ILE HG2 H 0.63 . 1 - 651 108 ILE HG12 H 1.31 . 2 - 652 108 ILE HG13 H 0.96 . 2 - 653 108 ILE HD1 H 0.72 . 1 - 654 109 VAL N N 117.36 . 1 - 655 109 VAL H H 8.91 . 1 - 656 109 VAL HA H 4.88 . 1 - 657 109 VAL HB H 2.13 . 1 - 658 109 VAL HG1 H 0.77 . 2 - 659 109 VAL HG2 H 0.61 . 2 - 660 110 ALA N N 121.86 . 1 - 661 110 ALA H H 8.71 . 1 - 662 110 ALA HA H 5.26 . 1 - 663 110 ALA HB H 1.43 . 1 - 664 111 CYS N N 119.56 . 1 - 665 111 CYS H H 8.80 . 1 - 666 111 CYS HA H 5.65 . 1 - 667 111 CYS HB2 H 3.29 . 2 - 668 111 CYS HB3 H 2.72 . 2 - 669 112 GLY N N 110.36 . 1 - 670 112 GLY H H 9.11 . 1 - 671 112 GLY HA2 H 4.47 . 2 - 672 112 GLY HA3 H 3.89 . 2 - 674 113 GLY H H 8.21 . 1 - 675 113 GLY HA2 H 4.42 . 2 - 676 113 GLY HA3 H 3.65 . 2 - 677 114 LYS N N 117.76 . 1 - 678 114 LYS H H 7.77 . 1 - 679 114 LYS HA H 4.37 . 1 - 680 114 LYS HB2 H 1.63 . 2 - 681 114 LYS HE2 H 2.93 . 2 - 682 115 PRO HA H 4.59 . 1 - 683 115 PRO HB2 H 2.30 . 2 - 684 115 PRO HB3 H 1.85 . 2 - 685 115 PRO HG2 H 1.83 . 2 - 686 115 PRO HG3 H 1.72 . 2 - 687 115 PRO HD2 H 3.56 . 2 - 688 115 PRO HD3 H 3.41 . 2 - 690 116 SER H H 8.20 . 1 - 691 116 SER HA H 3.92 . 1 - 692 116 SER HB2 H 3.57 . 2 - 693 116 SER HB3 H 3.54 . 2 - 694 117 VAL N N 119.76 . 1 - 695 117 VAL H H 8.51 . 1 - 696 117 VAL HA H 4.84 . 1 - 697 117 VAL HB H 2.06 . 1 - 698 117 VAL HG1 H 0.81 . 1 - 699 117 VAL HG2 H 0.81 . 1 - 700 118 PRO HA H 4.49 . 1 - 701 118 PRO HB2 H 0.94 . 2 - 702 118 PRO HB3 H 0.15 . 2 - 703 118 PRO HG2 H 1.51 . 2 - 704 118 PRO HD2 H 3.58 . 2 - 705 118 PRO HD3 H 3.32 . 2 - 707 119 VAL H H 8.93 . 1 - 708 119 VAL HA H 4.49 . 1 - 709 119 VAL HB H 2.27 . 1 - 710 119 VAL HG1 H 0.78 . 2 - 711 119 VAL HG2 H 0.56 . 2 - 712 120 HIS N N 120.46 . 1 - 713 120 HIS H H 7.62 . 1 - 714 120 HIS HA H 5.25 . 1 - 715 120 HIS HB2 H 3.49 . 2 - 716 120 HIS HB3 H 2.92 . 2 - 717 121 PHE HA H 4.26 . 1 - 718 121 PHE HB2 H 2.45 . 2 - 719 121 PHE HD1 H 6.61 . 1 - 720 121 PHE HD2 H 6.61 . 1 - 721 121 PHE HE1 H 6.96 . 1 - 722 121 PHE HE2 H 6.96 . 1 - 723 121 PHE HZ H 6.58 . 1 - 724 122 ASP N N 130.56 . 1 - 725 122 ASP H H 8.64 . 1 - 726 122 ASP HA H 4.64 . 1 - 727 122 ASP HB2 H 2.25 . 2 - 728 122 ASP HB3 H 2.08 . 2 - 729 123 ALA N N 116.16 . 1 - 730 123 ALA H H 7.42 . 1 - 731 123 ALA HA H 4.45 . 1 - 732 123 ALA HB H 1.31 . 1 - 734 124 SER H H 8.09 . 1 - 735 124 SER HA H 5.30 . 1 - 736 124 SER HB2 H 3.82 . 2 - 737 124 SER HB3 H 3.76 . 2 - 739 125 VAL H H 8.68 . 1 - 740 125 VAL HA H 4.29 . 1 - 741 125 VAL HB H 1.98 . 1 - 742 125 VAL HG1 H 0.77 . 2 - 743 125 VAL HG2 H 0.73 . 2 - - stop_ - -save_ - - -####################################### -# Cited references within the entry # -####################################### - -save_ref_1 - _Saveframe_category citation - - _MEDLINE_UI_code 8520220 - _Citation_full -; -Delaglio, F., Grzesiek, S., Vuister, G.W., Zhu, G., Pfeifer, J., Bax, A. -NMRPipe: a multidimensional spectral processing system based on UNIX pipes. -J. Biomol. NMR (1995) 6, 277-93 -; - -save_ - - -save_ref_2 - _Saveframe_category citation - - _MEDLINE_UI_code . - _Citation_full -; -Johnson, B.A., Blevins, R.A. -NMR View: a computer program for the visualization and analysis of NMR data. -J. Biomol. NMR (1994) 4, 603-614 -; - -save_ - - -save_ref_3 - _Saveframe_category citation - - _MEDLINE_UI_code 9367762 - _Citation_full -; -Guntert, P., Mumenthaler, C., Wuthrich, K. -Torsion angle dynamics for NMR structure calculation with the new program DYANA. -J. Mol. Biol. (1997) 273, 283-98 -; - -save_ - - -save_ref_4 - _Saveframe_category citation - - _MEDLINE_UI_code . - _Citation_full -; -Pearlman, D.A., Case, D.A., Caldwell, J.W., Ross, W.S., Cheatham III, T.E., DeBolt, S., Ferguson, D., Seibel, G & Kollman, P.A. -AMBER, a computer program for applying molecular mechanics, normal mode analysis, molecular dynamics and free energy calculations to elucidate the structures and energies of molecules. -Comp. Phys. Commun. (1995) 91, 1-41 -; - -save_ - diff --git a/train_model/shifts/bmr5011.str.corr b/train_model/shifts/bmr5011.str.corr deleted file mode 100644 index 5066f14..0000000 --- a/train_model/shifts/bmr5011.str.corr +++ /dev/null @@ -1,1467 +0,0 @@ -data_5011 - -#Corrected using PDB structure: 1OBOA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -#135 N H 7.52 9.86 -#142 A H 5.22 7.70 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.00 N/A N/A N/A -0.00 0.02 -# -#bmr5011.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr5011.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A -0.00 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.02 N/A N/A N/A +/-0.29 +/-0.06 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.936 N/A N/A N/A 0.879 0.651 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.139 N/A N/A N/A 1.710 0.329 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Anabaena apoflavodoxin hydrogen exchange: on the stable exchange core of the -alfa/beta(21345) flavodoxin-like family -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Langdon Grant M. . - 2 Jimenez "M. Angeles" . . - 3 Genzor Carlos G. . - 4 Maldonado Susana . . - 5 Sancho Javier . . - 6 Rico Manuel . . - - stop_ - - _BMRB_accession_number 5011 - _BMRB_flat_file_name bmr5011.str - _Entry_type new - _Submission_date 2001-05-11 - _Accession_date 2001-05-11 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 715 - '13C chemical shifts' 23 - '15N chemical shifts' 156 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Anabaena apoflavodoxin hydrogen exchange: on the stable exchange core of the -alfa/beta(21345) flavodoxin-like family -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code . - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Langdon Grant M. . - 2 Jimenez "M. Angeles" . . - 3 Genzor Carlos G. . - 4 Maldonado Susana . . - 5 Sancho Javier . . - 6 Rico Manuel . . - - stop_ - - _Journal_abbreviation "Proteins: Struct. Funct. Genet." - _Journal_name_full ? - _Journal_volume 43 - _Journal_issue 4 - _Page_first 476 - _Page_last 488 - _Year 2001 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_apofld - _Saveframe_category molecular_system - - _Mol_system_name "Anabaena PCC 7119 apoflavodoxin" - _Abbreviation_common apofld - - loop_ - _Mol_system_component_name - _Mol_label - - "apofld monomer" $apofld - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state ? - - loop_ - _Biological_function - - "electron transfer" - - stop_ - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1FTG ? "X-ray structure" - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_apofld - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "Anabaena apoflavodoxin" - _Name_variant . - _Abbreviation_common apofld - _Molecular_mass 18886 - _Mol_thiol_state ? - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 169 - _Mol_residue_sequence -; -AKKIGLFYGTQTGKTESVAE -IIRDEFGNDVVTLHDVSQAE -VTDLNDYQYLIIGCPTWNIG -ELQSDWEGLYSELDDVDFNG -KLVAYFGTGDQIGYADNFQD -AIGILEEKISQRGGKTVGYW -STDGYDFNDSKALRNGKFVG -LALDEDNQSDLTDDRIKSWV -AQLKSEFGL -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 ALA 2 LYS 3 LYS 4 ILE 5 GLY - 6 LEU 7 PHE 8 TYR 9 GLY 10 THR - 11 GLN 12 THR 13 GLY 14 LYS 15 THR - 16 GLU 17 SER 18 VAL 19 ALA 20 GLU - 21 ILE 22 ILE 23 ARG 24 ASP 25 GLU - 26 PHE 27 GLY 28 ASN 29 ASP 30 VAL - 31 VAL 32 THR 33 LEU 34 HIS 35 ASP - 36 VAL 37 SER 38 GLN 39 ALA 40 GLU - 41 VAL 42 THR 43 ASP 44 LEU 45 ASN - 46 ASP 47 TYR 48 GLN 49 TYR 50 LEU - 51 ILE 52 ILE 53 GLY 54 CYS 55 PRO - 56 THR 57 TRP 58 ASN 59 ILE 60 GLY - 61 GLU 62 LEU 63 GLN 64 SER 65 ASP - 66 TRP 67 GLU 68 GLY 69 LEU 70 TYR - 71 SER 72 GLU 73 LEU 74 ASP 75 ASP - 76 VAL 77 ASP 78 PHE 79 ASN 80 GLY - 81 LYS 82 LEU 83 VAL 84 ALA 85 TYR - 86 PHE 87 GLY 88 THR 89 GLY 90 ASP - 91 GLN 92 ILE 93 GLY 94 TYR 95 ALA - 96 ASP 97 ASN 98 PHE 99 GLN 100 ASP - 101 ALA 102 ILE 103 GLY 104 ILE 105 LEU - 106 GLU 107 GLU 108 LYS 109 ILE 110 SER - 111 GLN 112 ARG 113 GLY 114 GLY 115 LYS - 116 THR 117 VAL 118 GLY 119 TYR 120 TRP - 121 SER 122 THR 123 ASP 124 GLY 125 TYR - 126 ASP 127 PHE 128 ASN 129 ASP 130 SER - 131 LYS 132 ALA 133 LEU 134 ARG 135 ASN - 136 GLY 137 LYS 138 PHE 139 VAL 140 GLY - 141 LEU 142 ALA 143 LEU 144 ASP 145 GLU - 146 ASP 147 ASN 148 GLN 149 SER 150 ASP - 151 LEU 152 THR 153 ASP 154 ASP 155 ARG - 156 ILE 157 LYS 158 SER 159 TRP 160 VAL - 161 ALA 162 GLN 163 LEU 164 LYS 165 SER - 166 GLU 167 PHE 168 GLY 169 LEU - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-01 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1FTG "Structure Of Apoflavodoxin: Closure Of ATyrosineTRYPTOPHAN AROMATIC GATE LEADS TO A COMPACT FOLD" 100.60 168 100 100 6e-95 - PDB 1QHE "A Chain A, Energetics Of A Hydrogen Bond(Charged And Neutral) And Of A Cation-Pi Interaction InApoflavodoxin" 100.60 168 100 100 6e-95 - PDB 1FLV Flavodoxin 100.00 169 99 100 4e-95 - PDB 1OBO "A Chain A, W57l Flavodoxin From Anabaena" 100.00 169 99 99 6e-94 - PDB 1OBV "A Chain A, Y94f Flavodoxin From Anabaena" 100.00 169 99 100 6e-95 - PDB 1RCF "Flavodoxin Complexed With FlavinMononucleotide (Fmn)" 100.00 169 99 100 4e-95 - PDB 1DX9 "A Chain A, W57a Apoflavodoxin From Anabaena" 100.00 169 99 99 2e-93 - DBJ BAB74104.1 "flavodoxin [Nostoc sp. PCC 7120]" 99.41 170 99 100 4e-95 - EMBL CAA32720.1 "flavodoxin ORF [Anabaena sp.]" 99.41 170 99 100 4e-95 - GenBank AAB20462.1 "flavodoxin [Anabaena]" 99.41 170 99 100 4e-95 - PIR S18374 "flavodoxin - Anabaena sp. (PCC 7119)(fragment)" 100.60 168 100 100 6e-95 - PIR AF2106 "flavodoxin [imported] - Nostoc sp. (strainPCC 7120)" 99.41 170 99 100 4e-95 - PIR S04600 "flavodoxin - Anabaena variabilis" 99.41 170 99 100 4e-95 - REF NP_486445.1 "flavodoxin [Nostoc sp. PCC 7120]" 99.41 170 99 100 4e-95 - SWISS-PROT P11241 "FLAV_ANASP Flavodoxin" 99.41 170 99 100 4e-95 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $apofld "Anabaena PCC7119" 1168 Eubacteria . Anabaena PCC7119 - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_type - _Vector_name - - $apofld 'recombinant technology' "E. coli" Escherichia coli TG1 plasmid ptrc99a - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $apofld 2.0 mM . - "sodium phosphate" 50 mM . - dithiothreitol 2 mM . - - stop_ - -save_ - - -save_sample_2 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $apofld 2.0 mM [U-15N] - "sodium phosphate" 50 mM . - dithiothreitol 2 mM . - - stop_ - -save_ - - -save_sample_3 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - - $apofld 2.0 mM - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_XEASY - _Saveframe_category software - - _Name XEASY - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model AMX - _Field_strength 600 - -save_ - - -save_NMR_spectrometer2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model INOVA - _Field_strength 750 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Details -; -2D 1H-1H COSY -2D 1H-1H CLEAN-TOCSY -2D 1H-1H NOESY -2D 1H-15N HSQC -3D 1H-1H-15N TOCSY -3D 1H-1H-15N NOESY -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_Ex-cond_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 7.0 0.1 n/a - temperature 298 0.1 K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - TSP H 1 'methyl protons' ppm 0.00 internal direct . internal . . - DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 - DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_shift_set_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - $sample_2 - - stop_ - - _Sample_conditions_label $Ex-cond_1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name "apofld monomer" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 2 LYS HA H 4.41 . 1 - 2 3 LYS N N 119.80 . 1 - 3 3 LYS H H 8.00 . 1 - 4 3 LYS HA H 4.80 . 1 - 5 3 LYS HB2 H 1.92 . 1 - 6 3 LYS HB3 H 1.92 . 1 - 7 3 LYS HG3 H 1.56 . 2 - 8 4 ILE N N 120.70 . 1 - 9 4 ILE H H 8.51 . 1 - 10 4 ILE HA H 4.57 . 1 - 11 4 ILE HB H 1.21 . 1 - 12 4 ILE HG2 H 0.29 . 1 - 13 4 ILE HG12 H 1.02 . 2 - 14 4 ILE HG13 H 0.18 . 2 - 15 4 ILE HD1 H -0.19 . 1 - 16 5 GLY N N 117.60 . 1 - 17 5 GLY H H 8.11 . 1 - 18 5 GLY HA2 H 3.98 . 2 - 19 5 GLY HA3 H 1.84 . 2 - 20 6 LEU N N 130.80 . 1 - 21 6 LEU H H 8.80 . 1 - 22 6 LEU HA H 5.83 . 1 - 23 6 LEU HB2 H 1.88 . 1 - 24 6 LEU HB3 H 1.88 . 1 - 25 6 LEU HD1 H 1.12 . 2 - 26 6 LEU HD2 H 0.89 . 2 - 27 7 PHE N N 128.40 . 1 - 28 7 PHE H H 9.49 . 1 - 29 7 PHE HA H 5.52 . 1 - 30 7 PHE HB2 H 3.14 . 2 - 31 7 PHE HB3 H 2.69 . 2 - 32 7 PHE CD1 C 130.90 . 1 - 33 7 PHE HD1 H 6.85 . 1 - 34 7 PHE CD2 C 130.90 . 1 - 35 7 PHE HD2 H 6.85 . 1 - 37 8 TYR H H 8.78 . 1 - 38 8 TYR HA H 6.69 . 1 - 39 17 SER HA H 4.22 . 1 - 40 17 SER HB2 H 3.98 . 1 - 41 17 SER HB3 H 3.98 . 1 - 42 18 VAL N N 121.10 . 1 - 43 18 VAL H H 7.92 . 1 - 44 18 VAL HA H 3.42 . 1 - 45 18 VAL HB H 2.03 . 1 - 46 18 VAL HG1 H 0.87 . 2 - 47 18 VAL HG2 H 0.38 . 2 - 48 19 ALA N N 122.10 . 1 - 49 19 ALA H H 8.16 . 1 - 50 19 ALA HA H 3.62 . 1 - 51 19 ALA HB H 1.07 . 1 - 52 20 GLU N N 116.30 . 1 - 53 20 GLU H H 7.71 . 1 - 54 20 GLU HA H 3.65 . 1 - 55 20 GLU HB2 H 2.18 . 2 - 56 20 GLU HB3 H 1.97 . 2 - 57 20 GLU HG2 H 2.43 . 2 - 58 20 GLU HG3 H 2.38 . 2 - 59 21 ILE N N 120.70 . 1 - 60 21 ILE H H 7.50 . 1 - 61 21 ILE HA H 3.77 . 1 - 62 21 ILE HB H 1.90 . 1 - 63 21 ILE HG2 H 0.93 . 1 - 64 21 ILE HG12 H 1.82 . 2 - 65 21 ILE HG13 H 1.04 . 2 - 66 21 ILE HD1 H 0.76 . 1 - 67 22 ILE N N 120.30 . 1 - 68 22 ILE H H 8.30 . 1 - 69 22 ILE HA H 3.25 . 1 - 70 22 ILE HB H 1.73 . 1 - 71 22 ILE HG2 H 0.90 . 1 - 72 22 ILE HG12 H 0.90 . 2 - 73 22 ILE HG13 H 0.54 . 2 - 74 22 ILE HD1 H -0.01 . 1 - 75 23 ARG N N 119.20 . 1 - 76 23 ARG H H 8.31 . 1 - 77 23 ARG HA H 3.71 . 1 - 78 23 ARG HB2 H 2.37 . 2 - 79 24 ASP N N 120.30 . 1 - 80 24 ASP H H 8.25 . 1 - 81 24 ASP HA H 4.43 . 1 - 82 24 ASP HB2 H 2.86 . 2 - 83 24 ASP HB3 H 2.71 . 2 - 84 25 GLU N N 121.00 . 1 - 85 25 GLU H H 8.51 . 1 - 86 25 GLU HA H 4.01 . 1 - 87 25 GLU HB2 H 2.01 . 2 - 88 25 GLU HB3 H 1.91 . 2 - 89 25 GLU HG2 H 2.24 . 1 - 90 25 GLU HG3 H 2.24 . 1 - 91 26 PHE N N 117.40 . 1 - 92 26 PHE H H 8.01 . 1 - 93 26 PHE HA H 4.00 . 1 - 94 26 PHE HB2 H 2.98 . 1 - 95 26 PHE HB3 H 2.98 . 1 - 96 26 PHE CD1 C 132.20 . 1 - 97 26 PHE HD1 H 7.20 . 1 - 98 26 PHE CD2 C 132.20 . 1 - 99 26 PHE HD2 H 7.20 . 1 - 100 26 PHE HE1 H 6.79 . 1 - 101 26 PHE HE2 H 6.79 . 1 - 102 27 GLY N N 105.80 . 1 - 103 27 GLY H H 7.97 . 1 - 104 27 GLY HA2 H 4.37 . 2 - 105 27 GLY HA3 H 3.84 . 2 - 106 28 ASN N N 118.70 . 1 - 107 28 ASN H H 8.91 . 1 - 108 28 ASN HA H 4.36 . 1 - 109 28 ASN HB2 H 2.86 . 1 - 110 28 ASN HB3 H 2.86 . 1 - 111 28 ASN ND2 N 113.50 . 1 - 112 28 ASN HD21 H 7.68 . 2 - 113 28 ASN HD22 H 6.98 . 2 - 114 29 ASP N N 116.00 . 1 - 115 29 ASP H H 8.87 . 1 - 116 29 ASP HA H 4.51 . 1 - 117 29 ASP HB2 H 2.86 . 2 - 118 29 ASP HB3 H 2.68 . 2 - 119 30 VAL N N 118.20 . 1 - 120 30 VAL H H 7.64 . 1 - 121 30 VAL HA H 4.03 . 1 - 122 30 VAL HB H 2.04 . 1 - 123 30 VAL HG1 H 1.02 . 2 - 124 30 VAL HG2 H 0.84 . 2 - 125 31 VAL N N 119.40 . 1 - 126 31 VAL H H 7.88 . 1 - 127 31 VAL HA H 4.74 . 1 - 128 31 VAL HB H 1.81 . 1 - 129 31 VAL HG1 H 0.66 . 2 - 130 31 VAL HG2 H 0.53 . 2 - 131 32 THR N N 123.70 . 1 - 132 32 THR H H 8.50 . 1 - 133 32 THR HA H 4.38 . 1 - 134 32 THR HB H 4.08 . 1 - 135 32 THR HG2 H 0.93 . 1 - 136 33 LEU N N 127.00 . 1 - 137 33 LEU H H 8.63 . 1 - 138 33 LEU HA H 4.73 . 1 - 139 33 LEU HB2 H 1.84 . 2 - 140 33 LEU HB3 H 1.63 . 2 - 141 33 LEU HG H 1.61 . 1 - 142 33 LEU HD1 H 0.87 . 2 - 143 33 LEU HD2 H 0.81 . 2 - 144 34 HIS N N 120.90 . 1 - 145 34 HIS H H 9.21 . 1 - 146 34 HIS HA H 4.26 . 1 - 147 34 HIS HD2 H 7.82 . 1 - 148 34 HIS CD2 C 136.60 . 1 - 149 34 HIS HE1 H 5.81 . 1 - 150 34 HIS CE1 C 125.30 . 1 - 151 35 ASP N N 125.20 . 1 - 152 35 ASP H H 8.24 . 1 - 153 35 ASP HA H 3.61 . 1 - 154 35 ASP HB2 H 2.57 . 2 - 155 35 ASP HB3 H 2.42 . 2 - 156 36 VAL N N 124.60 . 1 - 157 36 VAL H H 8.27 . 1 - 158 36 VAL HA H 4.26 . 1 - 159 36 VAL HB H 2.12 . 1 - 160 36 VAL HG1 H 0.73 . 1 - 161 36 VAL HG2 H 0.73 . 1 - 162 37 SER N N 117.60 . 1 - 163 37 SER H H 8.86 . 1 - 164 37 SER HA H 4.13 . 1 - 165 37 SER HB2 H 3.93 . 2 - 166 37 SER HB3 H 3.84 . 2 - 167 38 GLN N N 119.20 . 1 - 168 38 GLN H H 7.71 . 1 - 169 38 GLN HA H 4.56 . 1 - 170 38 GLN HB2 H 1.86 . 1 - 171 38 GLN HB3 H 1.86 . 1 - 172 38 GLN HG2 H 2.31 . 1 - 173 38 GLN HG3 H 2.31 . 1 - 174 38 GLN NE2 N 112.70 . 1 - 175 38 GLN HE21 H 7.43 . 2 - 176 38 GLN HE22 H 6.78 . 2 - 177 39 ALA N N 121.80 . 1 - 178 39 ALA H H 7.20 . 1 - 179 39 ALA HA H 4.59 . 1 - 180 39 ALA HB H 1.36 . 1 - 181 40 GLU N N 118.30 . 1 - 182 40 GLU H H 8.26 . 1 - 183 40 GLU HA H 4.59 . 1 - 184 40 GLU HB2 H 2.06 . 2 - 185 40 GLU HB3 H 1.74 . 2 - 186 40 GLU HG2 H 2.25 . 1 - 187 40 GLU HG3 H 2.25 . 1 - 188 41 VAL N N 122.40 . 1 - 189 41 VAL H H 9.35 . 1 - 190 41 VAL HA H 3.63 . 1 - 191 41 VAL HB H 2.08 . 1 - 192 41 VAL HG1 H 0.94 . 1 - 193 41 VAL HG2 H 0.94 . 1 - 194 42 THR N N 106.80 . 1 - 195 42 THR H H 7.10 . 1 - 196 42 THR HA H 3.83 . 1 - 197 42 THR HG2 H 1.20 . 1 - 198 43 ASP N N 124.30 . 1 - 199 43 ASP H H 8.21 . 1 - 200 43 ASP HA H 4.45 . 1 - 201 43 ASP HB2 H 2.98 . 2 - 202 43 ASP HB3 H 2.74 . 2 - 203 44 LEU N N 124.30 . 1 - 204 44 LEU H H 8.21 . 1 - 205 44 LEU HA H 4.33 . 1 - 206 45 ASN N N 111.50 . 1 - 207 45 ASN H H 7.26 . 1 - 208 45 ASN HA H 4.15 . 1 - 209 45 ASN HB2 H 2.79 . 2 - 210 45 ASN HB3 H 1.20 . 2 - 211 45 ASN ND2 N 112.90 . 1 - 212 45 ASN HD21 H 7.64 . 2 - 213 45 ASN HD22 H 7.11 . 2 - 214 46 ASP N N 116.60 . 1 - 215 46 ASP H H 7.31 . 1 - 216 46 ASP HA H 4.31 . 1 - 217 46 ASP HB2 H 2.36 . 2 - 218 46 ASP HB3 H 2.26 . 2 - 219 47 TYR N N 115.30 . 1 - 220 47 TYR H H 6.85 . 1 - 221 47 TYR HA H 4.68 . 1 - 222 47 TYR HB2 H 3.31 . 2 - 223 47 TYR HB3 H 2.56 . 2 - 224 47 TYR HD1 H 7.00 . 1 - 225 47 TYR HD2 H 7.00 . 1 - 226 48 GLN N N 120.50 . 1 - 227 48 GLN H H 9.51 . 1 - 228 48 GLN HA H 4.22 . 1 - 229 48 GLN HB2 H 1.70 . 2 - 230 48 GLN HB3 H 1.64 . 2 - 231 48 GLN HG2 H 2.14 . 1 - 232 48 GLN HG3 H 2.14 . 1 - 233 48 GLN NE2 N 111.40 . 1 - 234 48 GLN HE21 H 7.26 . 2 - 235 48 GLN HE22 H 6.84 . 2 - 236 49 TYR N N 117.40 . 1 - 237 49 TYR H H 6.92 . 1 - 238 49 TYR HA H 5.30 . 1 - 239 49 TYR HB2 H 2.71 . 2 - 240 50 LEU N N 123.80 . 1 - 241 50 LEU H H 9.00 . 1 - 242 50 LEU HA H 5.57 . 1 - 243 50 LEU HB2 H 1.89 . 2 - 244 50 LEU HB3 H 1.31 . 2 - 245 50 LEU HG H 1.57 . 1 - 246 50 LEU HD1 H 1.08 . 2 - 247 50 LEU HD2 H 0.97 . 2 - 248 51 ILE N N 118.70 . 1 - 249 51 ILE H H 8.94 . 1 - 250 51 ILE HA H 4.88 . 1 - 251 51 ILE HB H 1.48 . 1 - 252 51 ILE HG2 H 0.72 . 1 - 253 51 ILE HD1 H 0.27 . 1 - 254 52 ILE N N 131.10 . 1 - 255 52 ILE H H 9.60 . 1 - 256 52 ILE HA H 4.99 . 1 - 257 52 ILE HB H 1.84 . 1 - 259 53 GLY H H 9.27 . 1 - 260 57 TRP HE3 H 7.67 . 1 - 261 57 TRP CE3 C 121.20 . 1 - 262 57 TRP HZ3 H 7.25 . 1 - 263 57 TRP CZ3 C 124.70 . 1 - 264 57 TRP HZ2 H 7.57 . 1 - 265 57 TRP CZ2 C 115.00 . 1 - 266 57 TRP HH2 H 7.17 . 1 - 267 57 TRP CH2 C 122.00 . 1 - 268 66 TRP HE3 H 7.82 . 1 - 269 66 TRP HZ3 H 6.93 . 1 - 270 66 TRP CZ3 C 123.30 . 1 - 271 66 TRP HZ2 H 7.49 . 1 - 272 66 TRP CZ2 C 115.80 . 1 - 273 66 TRP HH2 H 6.84 . 1 - 274 66 TRP CH2 C 120.80 . 1 - 275 70 TYR H H 8.69 . 1 - 276 70 TYR HB2 H 3.26 . 2 - 277 70 TYR HB3 H 3.18 . 2 - 278 70 TYR HD1 H 7.00 . 1 - 279 70 TYR HD2 H 7.00 . 1 - 280 71 SER N N 112.20 . 1 - 281 71 SER H H 8.04 . 1 - 282 71 SER HA H 4.21 . 1 - 283 71 SER HB2 H 4.08 . 1 - 284 71 SER HB3 H 4.08 . 1 - 285 72 GLU N N 120.20 . 1 - 286 72 GLU H H 7.83 . 1 - 287 72 GLU HA H 4.48 . 1 - 288 72 GLU HB2 H 2.24 . 2 - 289 72 GLU HB3 H 1.99 . 2 - 290 72 GLU HG2 H 2.39 . 1 - 291 72 GLU HG3 H 2.39 . 1 - 292 73 LEU N N 117.90 . 1 - 293 73 LEU H H 7.44 . 1 - 294 73 LEU HA H 3.99 . 1 - 295 73 LEU HB2 H 1.71 . 2 - 296 73 LEU HB3 H 1.34 . 2 - 297 73 LEU HG H 2.22 . 1 - 298 73 LEU HD1 H 0.87 . 1 - 299 73 LEU HD2 H 0.87 . 1 - 300 74 ASP N N 115.10 . 1 - 301 74 ASP H H 7.71 . 1 - 302 74 ASP HA H 4.33 . 1 - 303 74 ASP HB2 H 2.66 . 2 - 304 74 ASP HB3 H 2.54 . 2 - 305 75 ASP N N 116.30 . 1 - 306 75 ASP H H 7.75 . 1 - 307 75 ASP HA H 4.70 . 1 - 308 75 ASP HB2 H 2.79 . 2 - 309 75 ASP HB3 H 2.68 . 2 - 310 76 VAL N N 120.50 . 1 - 311 76 VAL H H 7.55 . 1 - 312 76 VAL HA H 4.00 . 1 - 313 76 VAL HB H 1.83 . 1 - 314 76 VAL HG1 H 0.68 . 2 - 315 76 VAL HG2 H -0.04 . 2 - 316 77 ASP N N 126.10 . 1 - 317 77 ASP H H 8.64 . 1 - 318 77 ASP HA H 4.90 . 1 - 319 77 ASP HB2 H 2.86 . 2 - 320 77 ASP HB3 H 2.56 . 2 - 321 78 PHE N N 123.10 . 1 - 322 78 PHE H H 8.32 . 1 - 323 78 PHE HA H 4.20 . 1 - 324 78 PHE HB2 H 3.01 . 2 - 325 78 PHE HB3 H 2.54 . 2 - 326 78 PHE HD1 H 7.02 . 1 - 327 78 PHE HD2 H 7.02 . 1 - 328 79 ASN N N 119.60 . 1 - 329 79 ASN H H 8.64 . 1 - 330 79 ASN HA H 4.46 . 1 - 331 79 ASN HB2 H 3.06 . 2 - 332 79 ASN HB3 H 2.64 . 2 - 333 79 ASN ND2 N 116.50 . 1 - 334 79 ASN HD21 H 8.52 . 2 - 335 79 ASN HD22 H 7.02 . 2 - 336 80 GLY N N 113.30 . 1 - 337 80 GLY H H 8.64 . 1 - 338 80 GLY HA2 H 4.28 . 2 - 339 80 GLY HA3 H 3.71 . 2 - 340 81 LYS N N 119.10 . 1 - 341 81 LYS H H 8.11 . 1 - 342 81 LYS HA H 4.90 . 1 - 343 81 LYS HB2 H 1.97 . 2 - 344 81 LYS HB3 H 1.47 . 2 - 345 81 LYS HG2 H 1.28 . 1 - 346 81 LYS HG3 H 1.28 . 1 - 347 82 LEU N N 124.40 . 1 - 348 82 LEU H H 8.08 . 1 - 349 82 LEU HA H 5.55 . 1 - 350 82 LEU HB2 H 2.18 . 2 - 351 82 LEU HB3 H 1.75 . 2 - 352 82 LEU HG H 2.05 . 1 - 353 82 LEU HD1 H 1.30 . 2 - 354 82 LEU HD2 H 1.10 . 2 - 355 83 VAL N N 123.50 . 1 - 356 83 VAL H H 8.92 . 1 - 357 83 VAL HA H 5.01 . 1 - 358 83 VAL HB H 1.88 . 1 - 359 83 VAL HG1 H 0.71 . 2 - 360 83 VAL HG2 H 0.54 . 2 - 361 84 ALA N N 129.30 . 1 - 362 84 ALA H H 8.76 . 1 - 363 84 ALA HA H 5.58 . 1 - 364 84 ALA HB H 1.45 . 1 - 365 85 TYR N N 118.70 . 1 - 366 85 TYR H H 10.72 . 1 - 367 85 TYR HA H 5.70 . 1 - 368 85 TYR HB2 H 2.51 . 2 - 369 85 TYR HB3 H 2.28 . 2 - 370 86 PHE N N 114.00 . 1 - 371 86 PHE H H 9.16 . 1 - 372 86 PHE HA H 5.12 . 1 - 373 86 PHE HB2 H 2.51 . 2 - 374 86 PHE HB3 H 2.28 . 2 - 375 86 PHE HD1 H 6.73 . 1 - 376 86 PHE HD2 H 6.73 . 1 - 377 87 GLY N N 104.30 . 1 - 378 87 GLY H H 7.92 . 1 - 379 87 GLY HA2 H 4.29 . 2 - 380 87 GLY HA3 H 3.64 . 2 - 381 88 THR N N 119.60 . 1 - 382 88 THR H H 8.16 . 1 - 383 88 THR HA H 5.20 . 1 - 384 88 THR HB H 3.68 . 1 - 385 88 THR HG2 H 1.16 . 1 - 386 89 GLY N N 109.80 . 1 - 387 89 GLY H H 8.24 . 1 - 388 89 GLY HA2 H 4.30 . 2 - 389 89 GLY HA3 H 3.77 . 2 - 390 90 ASP N N 119.40 . 1 - 391 90 ASP H H 8.18 . 1 - 392 90 ASP HA H 5.17 . 1 - 393 90 ASP HB2 H 3.13 . 2 - 394 90 ASP HB3 H 3.02 . 2 - 395 91 GLN N N 123.30 . 1 - 396 91 GLN H H 8.71 . 1 - 397 91 GLN HA H 3.59 . 1 - 398 91 GLN HB2 H 2.31 . 2 - 399 91 GLN HB3 H 2.15 . 2 - 400 91 GLN HG2 H 2.88 . 1 - 401 91 GLN HG3 H 2.88 . 1 - 402 91 GLN NE2 N 109.40 . 1 - 403 91 GLN HE21 H 9.24 . 2 - 404 91 GLN HE22 H 6.34 . 2 - 405 92 ILE N N 117.30 . 1 - 406 92 ILE H H 7.48 . 1 - 407 92 ILE HA H 4.10 . 1 - 408 92 ILE HB H 1.97 . 1 - 409 92 ILE HG2 H 0.87 . 1 - 410 92 ILE HG12 H 1.46 . 2 - 411 92 ILE HG13 H 1.26 . 2 - 412 92 ILE HD1 H 0.79 . 1 - 413 93 GLY N N 109.20 . 1 - 414 93 GLY H H 8.87 . 1 - 415 93 GLY HA2 H 3.77 . 2 - 416 93 GLY HA3 H 3.56 . 2 - 417 94 TYR N N 119.90 . 1 - 418 94 TYR H H 7.56 . 1 - 419 94 TYR HA H 5.05 . 1 - 420 94 TYR HB2 H 3.16 . 2 - 421 94 TYR HB3 H 2.99 . 2 - 422 95 ALA N N 121.00 . 1 - 423 95 ALA H H 7.34 . 1 - 424 95 ALA HA H 4.33 . 1 - 425 95 ALA HB H 1.55 . 1 - 426 96 ASP N N 115.70 . 1 - 427 96 ASP H H 8.69 . 1 - 428 96 ASP HA H 4.87 . 1 - 429 96 ASP HB2 H 2.90 . 2 - 430 96 ASP HB3 H 2.59 . 2 - 431 97 ASN N N 119.80 . 1 - 432 97 ASN H H 7.82 . 1 - 433 97 ASN HA H 5.21 . 1 - 434 97 ASN HB2 H 3.17 . 2 - 435 97 ASN HB3 H 1.97 . 2 - 436 97 ASN ND2 N 111.80 . 1 - 437 97 ASN HD21 H 8.61 . 2 - 438 97 ASN HD22 H 6.63 . 2 - 440 98 PHE H H 7.66 . 1 - 441 98 PHE HA H 4.64 . 1 - 442 98 PHE HB2 H 3.31 . 2 - 443 98 PHE HB3 H 2.79 . 2 - 444 100 ASP N N 117.20 . 1 - 445 100 ASP H H 7.20 . 1 - 446 100 ASP HA H 4.12 . 1 - 447 100 ASP HB2 H 2.44 . 1 - 448 100 ASP HB3 H 2.44 . 1 - 449 101 ALA N N 117.70 . 1 - 450 101 ALA H H 8.46 . 1 - 451 101 ALA HA H 3.72 . 1 - 452 101 ALA HB H 1.28 . 1 - 453 102 ILE N N 117.20 . 1 - 454 102 ILE H H 7.20 . 1 - 455 102 ILE HA H 3.89 . 1 - 456 102 ILE HB H 1.50 . 1 - 457 102 ILE HG12 H 1.37 . 2 - 458 102 ILE HG13 H 1.13 . 2 - 459 103 GLY N N 107.80 . 1 - 460 103 GLY H H 7.14 . 1 - 461 103 GLY HA2 H 3.50 . 2 - 462 103 GLY HA3 H 3.26 . 2 - 463 104 ILE N N 123.90 . 1 - 464 104 ILE H H 8.11 . 1 - 465 104 ILE HA H 3.71 . 1 - 466 104 ILE HB H 1.70 . 1 - 467 104 ILE HG2 H 0.65 . 1 - 468 104 ILE HG12 H 1.53 . 2 - 469 104 ILE HD1 H 0.95 . 1 - 470 105 LEU N N 120.20 . 1 - 471 105 LEU H H 7.88 . 1 - 472 105 LEU HA H 3.82 . 1 - 473 105 LEU HB2 H 1.51 . 2 - 474 105 LEU HB3 H 1.01 . 2 - 475 105 LEU HG H 1.41 . 1 - 476 105 LEU HD1 H 0.52 . 2 - 477 105 LEU HD2 H -0.16 . 2 - 478 106 GLU N N 119.40 . 1 - 479 106 GLU H H 7.88 . 1 - 480 106 GLU HA H 3.90 . 1 - 481 106 GLU HB2 H 1.52 . 2 - 482 106 GLU HB3 H 0.29 . 2 - 483 107 GLU N N 118.80 . 1 - 484 107 GLU H H 7.59 . 1 - 485 107 GLU HA H 3.77 . 1 - 486 107 GLU HB2 H 2.04 . 1 - 487 107 GLU HB3 H 2.04 . 1 - 488 108 LYS N N 118.10 . 1 - 489 108 LYS H H 7.03 . 1 - 490 108 LYS HA H 4.13 . 1 - 491 108 LYS HB2 H 2.02 . 2 - 492 108 LYS HB3 H 1.85 . 2 - 493 108 LYS HG2 H 1.47 . 2 - 494 108 LYS HG3 H 1.11 . 2 - 495 109 ILE N N 120.50 . 1 - 496 109 ILE H H 8.48 . 1 - 497 109 ILE HA H 2.91 . 1 - 498 109 ILE HB H 1.93 . 1 - 499 109 ILE HG2 H -0.06 . 1 - 500 109 ILE HG12 H 1.47 . 2 - 501 109 ILE HG13 H -0.04 . 2 - 502 109 ILE HD1 H 0.54 . 1 - 503 110 SER N N 117.40 . 1 - 504 110 SER H H 8.94 . 1 - 505 110 SER HA H 4.80 . 1 - 506 110 SER HB2 H 3.99 . 2 - 507 110 SER HB3 H 3.89 . 2 - 508 111 GLN N N 124.90 . 1 - 509 111 GLN H H 7.65 . 1 - 510 111 GLN HA H 4.15 . 1 - 511 111 GLN HB2 H 2.44 . 2 - 512 111 GLN HB3 H 2.31 . 2 - 513 111 GLN HG2 H 2.67 . 2 - 514 111 GLN HG3 H 2.45 . 2 - 515 111 GLN NE2 N 111.60 . 1 - 516 111 GLN HE21 H 7.53 . 2 - 517 111 GLN HE22 H 6.87 . 2 - 518 112 ARG N N 116.10 . 1 - 519 112 ARG H H 7.50 . 1 - 520 112 ARG HA H 4.42 . 1 - 521 112 ARG HB2 H 1.98 . 1 - 522 112 ARG HB3 H 1.98 . 1 - 523 113 GLY N N 106.90 . 1 - 524 113 GLY H H 7.69 . 1 - 525 113 GLY HA2 H 4.48 . 2 - 526 113 GLY HA3 H 3.72 . 2 - 527 114 GLY N N 110.50 . 1 - 528 114 GLY H H 8.47 . 1 - 529 114 GLY HA2 H 4.08 . 2 - 530 114 GLY HA3 H 3.02 . 2 - 531 115 LYS N N 126.10 . 1 - 532 115 LYS H H 8.18 . 1 - 533 115 LYS HA H 4.77 . 1 - 534 115 LYS HB2 H 2.14 . 2 - 535 115 LYS HB3 H 1.89 . 2 - 536 115 LYS HG2 H 1.56 . 1 - 537 115 LYS HG3 H 1.56 . 1 - 538 116 THR N N 126.70 . 1 - 539 116 THR H H 8.58 . 1 - 540 116 THR HA H 5.33 . 1 - 541 116 THR HB H 4.16 . 1 - 542 116 THR HG2 H 0.93 . 1 - 543 117 VAL N N 121.70 . 1 - 544 117 VAL H H 8.90 . 1 - 545 117 VAL HA H 4.55 . 1 - 546 117 VAL HB H 2.18 . 1 - 547 117 VAL HG1 H 1.00 . 2 - 548 117 VAL HG2 H 0.40 . 2 - 549 118 GLY N N 107.50 . 1 - 550 118 GLY H H 9.23 . 1 - 551 118 GLY HA2 H 4.30 . 2 - 552 118 GLY HA3 H 3.70 . 2 - 553 119 TYR N N 115.60 . 1 - 554 119 TYR H H 7.52 . 1 - 555 119 TYR HA H 4.45 . 1 - 556 119 TYR HB2 H 2.88 . 1 - 557 119 TYR HB3 H 2.88 . 1 - 558 120 TRP N N 123.60 . 1 - 559 120 TRP H H 8.62 . 1 - 560 120 TRP HA H 5.39 . 1 - 561 120 TRP HB2 H 3.33 . 2 - 562 120 TRP HB3 H 2.96 . 2 - 563 120 TRP NE1 N 128.80 . 1 - 564 120 TRP CD1 C 126.40 . 1 - 565 120 TRP HD1 H 7.29 . 1 - 566 120 TRP CE3 C 122.40 . 1 - 567 120 TRP HE3 H 8.12 . 1 - 568 120 TRP HE1 H 10.38 . 1 - 569 120 TRP CZ3 C 121.30 . 1 - 570 120 TRP HZ3 H 7.34 . 1 - 571 120 TRP CZ2 C 114.20 . 1 - 572 120 TRP HZ2 H 7.58 . 1 - 573 120 TRP CH2 C 125.40 . 1 - 574 120 TRP HH2 H 7.48 . 1 - 575 121 SER N N 119.90 . 1 - 576 121 SER H H 7.55 . 1 - 577 121 SER HA H 4.39 . 1 - 578 121 SER HB2 H 3.84 . 2 - 579 121 SER HB3 H 3.50 . 2 - 580 122 THR N N 112.70 . 1 - 581 122 THR H H 8.36 . 1 - 582 122 THR HA H 4.40 . 1 - 583 122 THR HB H 4.55 . 1 - 584 122 THR HG2 H 0.33 . 1 - 585 123 ASP N N 125.20 . 1 - 586 123 ASP H H 8.45 . 1 - 587 123 ASP HA H 4.51 . 1 - 588 123 ASP HB2 H 2.59 . 2 - 589 123 ASP HB3 H 2.55 . 2 - 590 124 GLY N N 111.10 . 1 - 591 124 GLY H H 9.01 . 1 - 592 124 GLY HA2 H 4.05 . 2 - 593 124 GLY HA3 H 3.61 . 2 - 594 125 TYR N N 116.80 . 1 - 595 125 TYR H H 7.63 . 1 - 596 125 TYR HA H 5.08 . 1 - 597 125 TYR HB2 H 3.24 . 2 - 598 125 TYR HB3 H 2.89 . 2 - 599 126 ASP N N 124.30 . 1 - 600 126 ASP H H 9.45 . 1 - 601 126 ASP HA H 4.97 . 1 - 602 126 ASP HB2 H 2.70 . 2 - 603 126 ASP HB3 H 2.42 . 2 - 604 127 PHE N N 117.00 . 1 - 605 127 PHE H H 7.68 . 1 - 606 127 PHE HA H 4.85 . 1 - 607 127 PHE HB2 H 3.27 . 2 - 608 127 PHE HB3 H 3.02 . 2 - 609 127 PHE HD1 H 7.17 . 1 - 610 127 PHE HD2 H 7.17 . 1 - 611 128 ASN N N 118.00 . 1 - 612 128 ASN H H 9.13 . 1 - 613 128 ASN HA H 4.86 . 1 - 614 128 ASN HB2 H 3.02 . 2 - 615 128 ASN HB3 H 2.86 . 2 - 616 128 ASN ND2 N 115.00 . 1 - 617 128 ASN HD21 H 8.00 . 2 - 618 128 ASN HD22 H 6.87 . 2 - 619 129 ASP N N 118.70 . 1 - 620 129 ASP H H 9.00 . 1 - 621 129 ASP HA H 4.97 . 1 - 622 129 ASP HB2 H 2.88 . 2 - 623 129 ASP HB3 H 2.62 . 2 - 624 130 SER N N 111.10 . 1 - 625 130 SER H H 8.55 . 1 - 626 130 SER HA H 4.67 . 1 - 627 130 SER HB3 H 3.41 . 2 - 628 130 SER HG H 6.18 . 1 - 629 131 LYS N N 127.60 . 1 - 630 131 LYS H H 9.18 . 1 - 631 131 LYS HA H 4.46 . 1 - 632 131 LYS HB2 H 2.03 . 1 - 633 131 LYS HB3 H 2.03 . 1 - 634 131 LYS HG2 H 1.46 . 1 - 635 131 LYS HG3 H 1.46 . 1 - 636 131 LYS HD2 H 1.57 . 1 - 637 131 LYS HD3 H 1.57 . 1 - 638 132 ALA N N 121.80 . 1 - 639 132 ALA H H 9.22 . 1 - 640 132 ALA HA H 4.11 . 1 - 641 132 ALA HB H 1.37 . 1 - 642 133 LEU N N 119.00 . 1 - 643 133 LEU H H 7.04 . 1 - 644 133 LEU HA H 4.68 . 1 - 645 133 LEU HB2 H 1.84 . 2 - 646 133 LEU HB3 H 1.59 . 2 - 647 133 LEU HG H 1.52 . 1 - 648 133 LEU HD1 H 1.08 . 2 - 649 133 LEU HD2 H 0.50 . 2 - 650 134 ARG N N 124.90 . 1 - 651 134 ARG H H 9.66 . 1 - 652 134 ARG HA H 4.59 . 1 - 653 134 ARG HB2 H 1.73 . 2 - 654 134 ARG HB3 H 1.49 . 2 - 655 134 ARG HG2 H 1.47 . 1 - 656 134 ARG HG3 H 1.47 . 1 - 657 134 ARG HD2 H 3.42 . 2 - 658 134 ARG HD3 H 3.16 . 2 - 659 134 ARG NE N 86.70 . 1 - 660 134 ARG HE H 6.74 . 1 - 661 135 ASN N N 118.50 . 1 - 662 135 ASN H H 7.50 . 1 - 663 135 ASN HA H 4.27 . 1 - 664 135 ASN HB2 H 2.93 . 2 - 665 135 ASN HB3 H 2.55 . 2 - 666 135 ASN ND2 N 112.90 . 1 - 667 135 ASN HD21 H 7.47 . 2 - 668 135 ASN HD22 H 6.85 . 2 - 669 136 GLY N N 102.90 . 1 - 670 136 GLY H H 8.54 . 1 - 671 136 GLY HA2 H 4.12 . 2 - 672 136 GLY HA3 H 3.54 . 2 - 673 137 LYS N N 118.50 . 1 - 674 137 LYS H H 7.50 . 1 - 675 137 LYS HA H 4.64 . 1 - 676 137 LYS HB2 H 1.99 . 2 - 677 137 LYS HB3 H 1.60 . 2 - 678 138 PHE N N 118.30 . 1 - 679 138 PHE H H 9.40 . 1 - 680 138 PHE HA H 5.14 . 1 - 681 138 PHE HB2 H 3.44 . 2 - 682 138 PHE HB3 H 3.15 . 2 - 683 139 VAL N N 113.70 . 1 - 684 139 VAL H H 8.40 . 1 - 685 139 VAL HA H 3.84 . 1 - 686 139 VAL HB H 1.85 . 1 - 687 139 VAL HG1 H 0.68 . 2 - 688 139 VAL HG2 H 0.51 . 2 - 689 140 GLY N N 101.60 . 1 - 690 140 GLY H H 6.42 . 1 - 691 140 GLY HA2 H 4.55 . 1 - 692 140 GLY HA3 H 4.55 . 1 - 694 141 LEU H H 6.84 . 1 - 695 141 LEU HA H 2.43 . 1 - 696 141 LEU HB2 H -0.15 . 2 - 697 141 LEU HB3 H -1.79 . 2 - 698 141 LEU HG H 0.38 . 1 - 699 141 LEU HD1 H -0.03 . 2 - 700 141 LEU HD2 H -0.90 . 2 - 701 142 ALA H H 5.20 . 1 - 702 142 ALA HA H 4.02 . 1 - 703 142 ALA HB H 0.18 . 1 - 704 143 LEU N N 125.10 . 1 - 705 143 LEU H H 8.54 . 1 - 706 143 LEU HA H 4.39 . 1 - 707 143 LEU HB2 H 1.95 . 2 - 708 143 LEU HB3 H 1.31 . 2 - 709 143 LEU HG H 1.14 . 1 - 710 143 LEU HD1 H 0.83 . 2 - 711 143 LEU HD2 H 0.69 . 2 - 712 144 ASP N N 119.30 . 1 - 713 144 ASP H H 8.35 . 1 - 714 144 ASP HA H 5.39 . 1 - 715 144 ASP HB2 H 2.84 . 2 - 716 144 ASP HB3 H 2.35 . 2 - 717 145 GLU N N 125.00 . 1 - 718 145 GLU H H 8.85 . 1 - 719 145 GLU HA H 4.21 . 1 - 720 145 GLU HB2 H 2.05 . 2 - 721 145 GLU HB3 H 1.94 . 2 - 722 145 GLU HG2 H 2.23 . 1 - 723 145 GLU HG3 H 2.23 . 1 - 724 146 ASP N N 121.10 . 1 - 725 146 ASP H H 8.61 . 1 - 726 146 ASP HA H 4.58 . 1 - 727 146 ASP HB2 H 2.77 . 2 - 728 146 ASP HB3 H 2.61 . 2 - 729 147 ASN N N 113.50 . 1 - 730 147 ASN H H 8.93 . 1 - 731 147 ASN HA H 4.97 . 1 - 732 147 ASN HB2 H 2.88 . 2 - 733 147 ASN HB3 H 2.43 . 2 - 734 147 ASN ND2 N 124.40 . 1 - 735 147 ASN HD21 H 10.10 . 2 - 736 147 ASN HD22 H 7.80 . 2 - 737 148 GLN N N 117.10 . 1 - 738 148 GLN H H 7.58 . 1 - 739 148 GLN HA H 5.07 . 1 - 740 148 GLN HB2 H 2.33 . 2 - 741 148 GLN HB3 H 2.17 . 2 - 742 148 GLN HG2 H 2.55 . 2 - 743 148 GLN HG3 H 1.94 . 2 - 744 148 GLN NE2 N 115.90 . 1 - 745 148 GLN HE21 H 7.03 . 2 - 746 148 GLN HE22 H 7.87 . 2 - 747 149 SER N N 119.00 . 1 - 748 149 SER H H 8.73 . 1 - 749 149 SER HA H 4.33 . 1 - 750 149 SER HB2 H 4.15 . 1 - 751 149 SER HB3 H 4.15 . 1 - 752 150 ASP N N 119.00 . 1 - 753 150 ASP H H 9.21 . 1 - 754 150 ASP HA H 4.46 . 1 - 755 150 ASP HB2 H 2.71 . 1 - 756 150 ASP HB3 H 2.71 . 1 - 757 151 LEU N N 117.60 . 1 - 758 151 LEU H H 7.59 . 1 - 759 151 LEU HA H 4.63 . 1 - 760 151 LEU HB2 H 1.69 . 2 - 761 151 LEU HB3 H 1.60 . 2 - 762 151 LEU HG H 1.60 . 1 - 763 151 LEU HD1 H 0.81 . 1 - 764 151 LEU HD2 H 0.81 . 1 - 765 152 THR N N 118.30 . 1 - 766 152 THR H H 7.35 . 1 - 767 152 THR HA H 4.31 . 1 - 768 152 THR HB H 3.60 . 1 - 769 152 THR HG2 H 1.16 . 1 - 770 153 ASP N N 121.50 . 1 - 771 153 ASP H H 8.84 . 1 - 772 153 ASP HA H 4.19 . 1 - 773 153 ASP HB2 H 2.64 . 2 - 774 153 ASP HB3 H 2.58 . 2 - 775 154 ASP N N 118.70 . 1 - 776 154 ASP H H 8.63 . 1 - 777 154 ASP HA H 4.42 . 1 - 778 154 ASP HB2 H 2.72 . 1 - 779 154 ASP HB3 H 2.72 . 1 - 780 155 ARG N N 120.70 . 1 - 781 155 ARG H H 8.24 . 1 - 782 155 ARG HA H 4.28 . 1 - 783 155 ARG HB2 H 2.37 . 2 - 784 155 ARG HB3 H 1.70 . 2 - 785 155 ARG HG2 H 1.95 . 1 - 786 155 ARG HG3 H 1.95 . 1 - 787 155 ARG NE N 85.50 . 1 - 788 155 ARG HE H 7.63 . 1 - 789 156 ILE N N 117.30 . 1 - 790 156 ILE H H 8.51 . 1 - 791 156 ILE HA H 3.37 . 1 - 792 156 ILE HB H 1.88 . 1 - 793 156 ILE HG2 H 0.65 . 1 - 794 156 ILE HG12 H 0.73 . 2 - 795 156 ILE HG13 H 0.41 . 2 - 796 157 LYS N N 117.80 . 1 - 797 157 LYS H H 8.09 . 1 - 798 157 LYS HA H 3.62 . 1 - 799 157 LYS HB2 H 1.88 . 1 - 800 157 LYS HB3 H 1.88 . 1 - 801 157 LYS HG2 H 1.33 . 1 - 802 157 LYS HG3 H 1.33 . 1 - 803 157 LYS HD2 H 1.59 . 1 - 804 157 LYS HD3 H 1.59 . 1 - 805 158 SER N N 115.40 . 1 - 806 158 SER H H 8.33 . 1 - 807 158 SER HA H 4.41 . 1 - 808 159 TRP N N 126.40 . 1 - 809 159 TRP H H 8.98 . 1 - 810 159 TRP HA H 4.54 . 1 - 811 159 TRP HB2 H 3.02 . 2 - 812 159 TRP HB3 H 2.71 . 2 - 813 159 TRP NE1 N 132.20 . 1 - 814 159 TRP CD1 C 127.20 . 1 - 815 159 TRP HD1 H 7.47 . 1 - 816 159 TRP CE3 C 119.30 . 1 - 817 159 TRP HE3 H 6.92 . 1 - 818 159 TRP HE1 H 11.22 . 1 - 819 159 TRP CZ3 C 120.00 . 1 - 820 159 TRP HZ3 H 6.56 . 1 - 821 159 TRP CZ2 C 117.30 . 1 - 822 159 TRP HZ2 H 8.28 . 1 - 823 159 TRP CH2 C 124.20 . 1 - 824 159 TRP HH2 H 6.79 . 1 - 825 160 VAL N N 117.60 . 1 - 826 160 VAL H H 9.02 . 1 - 827 160 VAL HA H 2.95 . 1 - 828 160 VAL HB H 1.87 . 1 - 829 160 VAL HG1 H 0.88 . 2 - 830 160 VAL HG2 H -0.19 . 2 - 831 161 ALA N N 120.50 . 1 - 832 161 ALA H H 7.34 . 1 - 833 161 ALA HA H 3.91 . 1 - 834 161 ALA HB H 1.52 . 1 - 835 162 GLN N N 120.50 . 1 - 836 162 GLN H H 7.66 . 1 - 837 162 GLN HA H 4.13 . 1 - 838 162 GLN HB2 H 2.35 . 1 - 839 162 GLN HB3 H 2.35 . 1 - 840 162 GLN HG2 H 2.49 . 1 - 841 162 GLN HG3 H 2.49 . 1 - 842 162 GLN NE2 N 109.70 . 1 - 843 162 GLN HE21 H 7.83 . 2 - 844 162 GLN HE22 H 7.58 . 2 - 845 163 LEU N N 120.50 . 1 - 846 163 LEU H H 8.78 . 1 - 847 163 LEU HA H 3.44 . 1 - 848 163 LEU HB2 H 1.62 . 2 - 849 163 LEU HB3 H 0.87 . 2 - 850 163 LEU HG H 0.61 . 1 - 851 163 LEU HD1 H -0.16 . 2 - 852 163 LEU HD2 H -0.54 . 2 - 853 164 LYS N N 119.00 . 1 - 854 164 LYS H H 8.71 . 1 - 855 164 LYS HA H 3.90 . 1 - 856 164 LYS HB2 H 1.95 . 2 - 857 164 LYS HB3 H 1.84 . 2 - 858 164 LYS HG2 H 1.56 . 2 - 859 164 LYS HG3 H 1.27 . 2 - 860 164 LYS HD2 H 1.63 . 1 - 861 164 LYS HD3 H 1.63 . 1 - 862 165 SER N N 111.40 . 1 - 863 165 SER H H 7.07 . 1 - 864 165 SER HA H 4.42 . 1 - 865 165 SER HB2 H 4.11 . 2 - 866 165 SER HB3 H 4.06 . 2 - 867 166 GLU N N 122.00 . 1 - 868 166 GLU H H 8.35 . 1 - 869 166 GLU HA H 4.17 . 1 - 870 166 GLU HB2 H 2.02 . 2 - 871 166 GLU HB3 H 1.64 . 2 - 872 166 GLU HG2 H 2.54 . 2 - 873 166 GLU HG3 H 2.26 . 2 - 874 167 PHE N N 116.20 . 1 - 875 167 PHE H H 9.21 . 1 - 876 167 PHE HA H 4.70 . 1 - 877 167 PHE HB2 H 2.87 . 2 - 878 167 PHE HB3 H 2.73 . 2 - 879 167 PHE HD1 H 6.87 . 1 - 880 167 PHE HD2 H 6.87 . 1 - 881 167 PHE HE1 H 7.06 . 1 - 882 167 PHE HE2 H 7.06 . 1 - 883 168 GLY N N 107.50 . 1 - 884 168 GLY H H 7.52 . 1 - 885 168 GLY HA2 H 3.94 . 1 - 886 168 GLY HA3 H 3.94 . 1 - 888 169 LEU H H 8.01 . 1 - 889 169 LEU HA H 4.14 . 1 - 890 169 LEU HB2 H 1.74 . 2 - 891 169 LEU HB3 H 1.61 . 2 - 892 169 LEU HG H 1.57 . 1 - 893 169 LEU HD1 H 0.88 . 2 - 894 169 LEU HD2 H 0.69 . 2 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr5094.str.corr b/train_model/shifts/bmr5094.str.corr deleted file mode 100644 index 30f7c6c..0000000 --- a/train_model/shifts/bmr5094.str.corr +++ /dev/null @@ -1,1603 +0,0 @@ -data_5094 - -#Corrected using PDB structure: 1KX9B -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 36 C HA 3.87 4.73 -# 45 E HA 5.44 3.78 -# 46 H HA 5.22 4.38 -# 47 L HA 4.62 3.89 -# 48 Q HA 4.27 3.56 -# 51 I HA 3.16 4.16 -# 54 G HA 3.11 2.18 -# 81 W HA 3.67 4.45 -# 84 L HA 3.16 4.07 -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -# 20 K N 115.91 128.48 -# 40 G N 123.12 105.76 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.02 N/A N/A N/A -1.45 -0.06 -# -#bmr5094.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr5094.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A -1.45 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 N/A N/A N/A +/-0.47 +/-0.06 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.636 N/A N/A N/A 0.516 0.589 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.147 N/A N/A N/A 2.260 0.304 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Chemosensory Protein from Moth Mamestra brassicae. Expression and Secondary -Structure from 1H and 15N NMR -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Campanacci V. . . - 2 Mosbah A. . . - 3 Bornet O. . . - 4 Wechselberger R. . . - 5 Jacquin-Joly E. . . - 6 Cambillau C. . . - 7 Darbon H. . . - 8 Tegoni M. . . - - stop_ - - _BMRB_accession_number 5094 - _BMRB_flat_file_name bmr5094.str - _Entry_type new - _Submission_date 2001-08-02 - _Accession_date 2001-08-02 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - coupling_constants 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 626 - '15N chemical shifts' 116 - 'coupling constants' 96 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Chemosensory Protein from Moth Mamestra brassicae. Expression and Secondary -Structure from 1H and 15N NMR -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code 21423492 - _PubMed_ID 11532009 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Campanacci V. . . - 2 Mosbah A. . . - 3 Bornet O. . . - 4 Wechselberger R. . . - 5 Jacquin-Joly E. . . - 6 Cambillau C. . . - 7 Darbon H. . . - 8 Tegoni M. . . - - stop_ - - _Journal_abbreviation 'Eur. J. Biochem.' - _Journal_volume 268 - _Journal_issue 17 - _Page_first 4731 - _Page_last 4739 - _Year 2001 - - loop_ - _Keyword - - "chemosensory protein" - "moth" - "NMR" - "membrane" - "pheromone" - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_cs_protein - _Saveframe_category molecular_system - - _Mol_system_name "chemosensory protein" - _Abbreviation_common "chemosensory protein" - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - "chemosensory protein" $cs_protein - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'all disulfide bound' - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1JJL ? . - PDB 1K19 ? . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_cs_protein - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "chemosensory protein" - _Name_variant . - _Abbreviation_common "chemosensory protein" - _Mol_thiol_state 'all disulfide bound' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 112 - _Mol_residue_sequence -; -EDKYTDKYDNINLDEILANK -RLLVAYVNCVMERGKCSPEG -KELKEHLQDAIENGCKKCTE -NQEKGAYRVIEHLIKNEIEI -WRELTAKYDPTGNWRKKYED -RAKAAGIVIPEE -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 GLU 2 ASP 3 LYS 4 TYR 5 THR - 6 ASP 7 LYS 8 TYR 9 ASP 10 ASN - 11 ILE 12 ASN 13 LEU 14 ASP 15 GLU - 16 ILE 17 LEU 18 ALA 19 ASN 20 LYS - 21 ARG 22 LEU 23 LEU 24 VAL 25 ALA - 26 TYR 27 VAL 28 ASN 29 CYS 30 VAL - 31 MET 32 GLU 33 ARG 34 GLY 35 LYS - 36 CYS 37 SER 38 PRO 39 GLU 40 GLY - 41 LYS 42 GLU 43 LEU 44 LYS 45 GLU - 46 HIS 47 LEU 48 GLN 49 ASP 50 ALA - 51 ILE 52 GLU 53 ASN 54 GLY 55 CYS - 56 LYS 57 LYS 58 CYS 59 THR 60 GLU - 61 ASN 62 GLN 63 GLU 64 LYS 65 GLY - 66 ALA 67 TYR 68 ARG 69 VAL 70 ILE - 71 GLU 72 HIS 73 LEU 74 ILE 75 LYS - 76 ASN 77 GLU 78 ILE 79 GLU 80 ILE - 81 TRP 82 ARG 83 GLU 84 LEU 85 THR - 86 ALA 87 LYS 88 TYR 89 ASP 90 PRO - 91 THR 92 GLY 93 ASN 94 TRP 95 ARG - 96 LYS 97 LYS 98 TYR 99 GLU 100 ASP - 101 ARG 102 ALA 103 LYS 104 ALA 105 ALA - 106 GLY 107 ILE 108 VAL 109 ILE 110 PRO - 111 GLU 112 GLU - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-05-28 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1K19 "A Chain A, Nmr Solution Structure Of TheChemosensory Protein Csp2 From Moth Mamestra Brassicae" 100.00 112 100 100 7e-62 - PDB 1KX8 "A Chain A, Antennal Chemosensory Protein A6From Mamestra Brassicae, Tetragonal Form" 100.00 112 100 100 7e-62 - PDB 1KX9 "A Chain A, Antennal Chemosensory Protein A6From The Moth Mamestra Brassicae" 100.00 112 100 100 7e-62 - PDB 1N8U "A Chain A, Chemosensory Protein In ComplexWith Bromo-Dodecanol" 100.00 112 100 100 7e-62 - PDB 1N8V "A Chain A, Chemosensory Protein In ComplexWith Bromo-Dodecanol" 100.00 112 100 100 7e-62 - GenBank AAF19649.1 "chemosensory protein [Mamestra brassicae]" 100.00 112 100 100 7e-62 - GenBank AAF19647.1 "chemosensory protein [Mamestra brassicae]" 100.00 112 99 99 3e-61 - GenBank AAF19650.1 "chemosensory protein [Mamestra brassicae]" 100.00 112 99 99 8e-61 - GenBank AAF19651.1 "chemosensory protein [Mamestra brassicae]" 100.00 112 99 99 2e-61 - GenBank AAF71289.1 "chemosensory protein [Mamestra brassicae]" 87.50 128 100 100 7e-62 - - stop_ - -save_ - - - ######################################## - # Molecular bond linkage definitions # - ######################################## - -save_crosslink_bond_definitions - _Saveframe_category crosslink_bonds - - - loop_ - _Bond_order - _Bond_type - _Atom_one_mol_system_component_name - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_atom_name - _Atom_two_mol_system_component_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_atom_name - - single disulfide "chemosensory protein" 29 CYS SG "chemosensory protein" 36 CYS SG - single disulfide "chemosensory protein" 55 CYS SG "chemosensory protein" 58 CYS SG - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $cs_protein "Mamestra brassicae" 55057 Eukaryota Metazoa Mamestra brassicae - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $cs_protein 'recombinant technology' . . . . . - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $cs_protein 2 mM . - "sodium phosphate buffer" 2 mM . - H2O 90 % . - D2O 10 % . - - stop_ - -save_ - - -save_sample_2 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $cs_protein 0.5 mM "[U-15N]" - "sodium phosphate buffer" 0.5 mM . - H2O 90 % . - D2O 10 % . - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_XWINNMR - _Saveframe_category software - - _Name XWINNMR - _Version 2.1 - - loop_ - _Task - - processing - - stop_ - - _Details bruker - -save_ - - -save_DIANA - _Saveframe_category software - - _Name DIANA - _Version 2.8 - - loop_ - _Task - - "structure solution" - - stop_ - - _Details "Guntert et al., 1991; Guntert & Wuthrich, 1991" - -save_ - - -save_DYANA - _Saveframe_category software - - _Name DYANA - _Version 1.5 - - loop_ - _Task - - "structure solution" - - stop_ - - _Details "Peter Guntert, Christian Mumenthaler & Torsten Herrmann" - -save_ - - -save_NMRPipe - _Saveframe_category software - - _Name NMRPipe - _Version 1.8 - - loop_ - _Task - - processing - - stop_ - - _Details " F. Delaglio " - -save_ - - -save_CNS - _Saveframe_category software - - _Name CNS - _Version 1.0 - - loop_ - _Task - - refinement - - stop_ - - _Details Brunger - -save_ - - -save_turbo_frodo - _Saveframe_category software - - _Name "turbo frodo" - _Version "March 2001 release a " - - loop_ - _Task - - "data analysis" - - stop_ - - _Details "A. Roussel , A.G. Inisan , E. Knoops-Mouthuy and C. Cambillau " - -save_ - - -save_XEASY - _Saveframe_category software - - _Name XEASY - _Version 1.3.13 - - loop_ - _Task - - "data analysis" - - stop_ - - _Details "Tai-he Xia and Christian Bartels" - -save_ - - -save_Spscan - _Saveframe_category software - - _Name Spscan - _Version 1.1 - - loop_ - _Task - - processing - - stop_ - - _Details "Ralf W. Glaser" - -save_ - - -save_MOLMOL - _Saveframe_category software - - _Name MOLMOL - _Version 2.6 - - loop_ - _Task - - "data analysis" - - stop_ - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model INOVA - _Field_strength 750 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -2D NOESY -DQF-COSY -clean-TOCSY -3D 15N-1H-HSQC NOESY -3D 15N-1H-HSQC TOCSY -2D 15N-1H-HSQC -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_cond_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 6.9 . n/a - temperature 296 . K - pressure 1 . atm - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - . H 1 . ppm . . . . . . . - . N 15 . ppm . . . . . . . - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_set_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_cond_1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name "chemosensory protein" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 4 TYR N N 120.46 . . - 2 4 TYR H H 8.40 . . - 3 4 TYR HA H 4.60 . . - 4 4 TYR HB2 H 3.08 . . - 5 4 TYR HB3 H 2.97 . . - 6 4 TYR HD1 H 7.10 . . - 7 4 TYR HD2 H 7.10 . . - 8 4 TYR HE1 H 6.80 . . - 9 4 TYR HE2 H 6.80 . . - 10 5 THR N N 115.75 . . - 11 5 THR H H 8.02 . . - 12 5 THR HA H 4.27 . . - 13 5 THR HB H 4.16 . . - 14 5 THR HG2 H 1.14 . . - 15 6 ASP N N 122.96 . . - 16 6 ASP H H 8.27 . . - 17 6 ASP HA H 4.54 . . - 18 6 ASP HB2 H 2.64 . . - 19 6 ASP HB3 H 2.64 . . - 20 7 LYS N N 121.04 . . - 21 7 LYS H H 8.14 . . - 22 7 LYS HA H 4.22 . . - 23 7 LYS HB2 H 1.62 . . - 24 7 LYS HB3 H 1.59 . . - 25 7 LYS HG2 H 1.23 . . - 26 7 LYS HG3 H 1.23 . . - 27 7 LYS HD2 H 3.07 . . - 28 7 LYS HD3 H 3.07 . . - 29 8 TYR N N 117.30 . . - 30 8 TYR H H 8.30 . . - 31 8 TYR HA H 4.49 . . - 32 8 TYR HB2 H 3.05 . . - 33 8 TYR HB3 H 2.90 . . - 34 8 TYR HD1 H 7.06 . . - 35 8 TYR HD2 H 7.06 . . - 36 8 TYR HE1 H 6.75 . . - 37 8 TYR HE2 H 6.75 . . - 38 9 ASP N N 123.19 . . - 39 9 ASP H H 7.76 . . - 40 9 ASP HA H 4.80 . . - 41 9 ASP HB2 H 2.50 . . - 42 9 ASP HB3 H 2.27 . . - 43 10 ASN N N 117.39 . . - 44 10 ASN H H 8.29 . . - 45 10 ASN HA H 4.59 . . - 46 10 ASN HB2 H 2.80 . . - 47 10 ASN HB3 H 2.70 . . - 48 10 ASN HD21 H 6.90 . . - 49 10 ASN HD22 H 7.65 . . - 50 10 ASN ND2 N 113.49 . . - 51 11 ILE N N 123.34 . . - 52 11 ILE H H 7.93 . . - 53 11 ILE HA H 3.99 . . - 54 11 ILE HB H 1.76 . . - 55 11 ILE HG12 H 1.07 . . - 56 11 ILE HG13 H 1.07 . . - 57 11 ILE HG2 H 0.76 . . - 58 12 ASN N N 121.76 . . - 59 12 ASN H H 8.47 . . - 60 12 ASN HA H 4.65 . . - 61 12 ASN HB2 H 2.92 . . - 62 12 ASN HB3 H 2.73 . . - 63 12 ASN HD21 H 7.17 . . - 64 12 ASN HD22 H 7.65 . . - 65 12 ASN ND2 N 114.49 . . - 66 13 LEU N N 120.96 . . - 67 13 LEU H H 8.31 . . - 68 13 LEU HA H 3.83 . . - 69 13 LEU HB2 H 1.60 . . - 70 13 LEU HB3 H 1.60 . . - 71 13 LEU HG H 1.34 . . - 72 13 LEU HD1 H 0.78 . . - 73 13 LEU HD2 H 0.67 . . - 74 14 ASP N N 117.40 . . - 75 14 ASP H H 8.10 . . - 76 14 ASP HA H 4.11 . . - 77 14 ASP HB2 H 2.75 . . - 78 14 ASP HB3 H 2.56 . . - 79 15 GLU N N 118.38 . . - 80 15 GLU H H 7.46 . . - 81 15 GLU HA H 3.98 . . - 82 15 GLU HB2 H 1.96 . . - 83 15 GLU HB3 H 1.96 . . - 84 15 GLU HG2 H 2.24 . . - 85 15 GLU HG3 H 2.18 . . - 86 16 ILE N N 118.81 . . - 87 16 ILE H H 7.34 . . - 88 16 ILE HA H 3.57 . . - 89 16 ILE HB H 1.60 . . - 90 16 ILE HG12 H 0.76 . . - 91 16 ILE HG13 H 0.76 . . - 92 16 ILE HG2 H 0.52 . . - 93 16 ILE HD1 H 0.32 . . - 94 17 LEU N N 117.57 . . - 95 17 LEU H H 7.57 . . - 96 17 LEU HA H 3.58 . . - 97 17 LEU HB2 H 2.07 . . - 98 17 LEU HB3 H 2.07 . . - 99 17 LEU HG H 1.50 . . - 100 17 LEU HD1 H 0.60 . . - 101 17 LEU HD2 H 0.39 . . - 102 18 ALA N N 119.70 . . - 103 18 ALA H H 7.19 . . - 104 18 ALA HA H 4.29 . . - 105 18 ALA HB H 1.42 . . - 106 19 ASN N N 117.61 . . - 107 19 ASN H H 7.32 . . - 108 19 ASN HA H 4.82 . . - 109 19 ASN HB2 H 2.98 . . - 110 19 ASN HB3 H 2.74 . . - 111 19 ASN HD21 H 6.98 . . - 112 19 ASN HD22 H 8.04 . . - 113 19 ASN ND2 N 115.30 . . - 114 20 LYS N N 115.91 . . - 115 20 LYS H H 8.16 . . - 116 20 LYS HA H 4.04 . . - 117 20 LYS HB2 H 1.90 . . - 118 20 LYS HB3 H 1.85 . . - 119 20 LYS HG2 H 1.73 . . - 120 20 LYS HG3 H 1.61 . . - 121 20 LYS HD2 H 0.91 . . - 122 20 LYS HD3 H 0.91 . . - 123 20 LYS HE2 H 3.24 . . - 124 20 LYS HE3 H 3.22 . . - 125 21 ARG N N 120.33 . . - 126 21 ARG H H 7.51 . . - 127 21 ARG HA H 4.22 . . - 128 21 ARG HB2 H 2.09 . . - 129 21 ARG HB3 H 2.07 . . - 130 21 ARG HG2 H 1.56 . . - 131 21 ARG HG3 H 1.52 . . - 132 22 LEU N N 123.26 . . - 133 22 LEU H H 8.54 . . - 134 22 LEU HA H 3.98 . . - 135 22 LEU HB2 H 2.18 . . - 136 22 LEU HB3 H 1.99 . . - 137 22 LEU HG H 1.77 . . - 138 22 LEU HD1 H 1.37 . . - 139 22 LEU HD2 H 0.97 . . - 140 23 LEU N N 124.54 . . - 141 23 LEU H H 8.42 . . - 142 23 LEU HA H 4.34 . . - 143 23 LEU HB2 H 1.87 . . - 144 23 LEU HB3 H 1.49 . . - 145 23 LEU HG H 1.17 . . - 146 23 LEU HD1 H 0.92 . . - 147 23 LEU HD2 H 0.84 . . - 148 24 VAL N N 118.27 . . - 149 24 VAL H H 8.57 . . - 150 24 VAL HA H 3.46 . . - 151 24 VAL HB H 2.08 . . - 152 24 VAL HG1 H 1.06 . . - 153 24 VAL HG2 H 0.92 . . - 154 25 ALA N N 121.56 . . - 155 25 ALA H H 7.46 . . - 156 25 ALA HA H 4.15 . . - 157 25 ALA HB H 1.57 . . - 158 26 TYR N N 120.72 . . - 159 26 TYR H H 8.42 . . - 160 26 TYR HA H 4.34 . . - 161 26 TYR HB2 H 3.17 . . - 162 26 TYR HB3 H 2.93 . . - 163 26 TYR HD1 H 7.01 . . - 164 26 TYR HD2 H 7.01 . . - 165 26 TYR HE1 H 6.67 . . - 166 26 TYR HE2 H 6.67 . . - 167 27 VAL N N 121.48 . . - 168 27 VAL H H 9.17 . . - 169 27 VAL HA H 3.18 . . - 170 27 VAL HB H 2.19 . . - 171 27 VAL HG1 H 0.98 . . - 172 27 VAL HG2 H 0.87 . . - 173 28 ASN N N 121.89 . . - 174 28 ASN H H 8.78 . . - 175 28 ASN HA H 4.29 . . - 176 28 ASN HB2 H 3.18 . . - 177 28 ASN HB3 H 2.93 . . - 178 28 ASN HD21 H 7.15 . . - 179 28 ASN HD22 H 7.60 . . - 180 28 ASN ND2 N 113.25 . . - 181 29 CYS N N 118.78 . . - 182 29 CYS H H 7.40 . . - 183 29 CYS HA H 4.46 . . - 184 29 CYS HB2 H 3.55 . . - 185 29 CYS HB3 H 3.42 . . - 186 30 VAL N N 122.70 . . - 187 30 VAL H H 8.27 . . - 188 30 VAL HA H 3.41 . . - 189 30 VAL HB H 2.14 . . - 190 30 VAL HG1 H 0.87 . . - 191 30 VAL HG2 H 0.70 . . - 192 31 MET N N 115.43 . . - 193 31 MET H H 8.47 . . - 194 31 MET HA H 4.55 . . - 195 31 MET HB2 H 1.96 . . - 196 31 MET HB3 H 1.96 . . - 197 31 MET HG2 H 2.42 . . - 198 31 MET HG3 H 2.26 . . - 199 32 GLU N N 114.86 . . - 200 32 GLU H H 7.89 . . - 201 32 GLU HA H 4.28 . . - 202 32 GLU HB2 H 2.24 . . - 203 32 GLU HB3 H 2.24 . . - 204 33 ARG N N 117.65 . . - 205 33 ARG H H 8.59 . . - 206 33 ARG HA H 4.69 . . - 207 33 ARG HB2 H 1.75 . . - 208 33 ARG HB3 H 1.70 . . - 209 33 ARG HG2 H 1.50 . . - 210 33 ARG HG3 H 1.41 . . - 211 33 ARG HD2 H 3.09 . . - 212 33 ARG HD3 H 3.09 . . - 213 34 GLY N N 107.41 . . - 214 34 GLY H H 7.23 . . - 215 34 GLY HA2 H 3.70 . . - 216 34 GLY HA3 H 4.17 . . - 218 35 LYS H H 8.41 . . - 219 35 LYS HA H 4.19 . . - 220 35 LYS HB2 H 1.75 . . - 221 35 LYS HB3 H 1.75 . . - 222 35 LYS HG2 H 1.39 . . - 223 35 LYS HG3 H 1.39 . . - 224 35 LYS HD2 H 2.97 . . - 225 35 LYS HD3 H 2.97 . . - 226 36 CYS N N 111.16 . . - 227 36 CYS H H 7.48 . . - 228 36 CYS HA H 3.89 . . - 229 36 CYS HB2 H 2.23 . . - 230 36 CYS HB3 H 1.94 . . - 231 37 SER N N 116.15 . . - 232 37 SER H H 7.31 . . - 233 37 SER HA H 4.58 . . - 234 37 SER HB2 H 3.21 . . - 235 37 SER HB3 H 3.21 . . - 236 38 PRO HA H 4.05 . . - 237 38 PRO HB2 H 1.83 . . - 238 38 PRO HB3 H 1.70 . . - 239 38 PRO HG2 H 1.42 . . - 240 38 PRO HG3 H 1.31 . . - 241 38 PRO HD2 H 3.64 . . - 242 38 PRO HD3 H 3.27 . . - 243 39 GLU N N 117.52 . . - 244 39 GLU H H 9.19 . . - 245 39 GLU HA H 4.06 . . - 246 39 GLU HB2 H 2.40 . . - 247 39 GLU HB3 H 2.20 . . - 248 39 GLU HG2 H 2.01 . . - 249 39 GLU HG3 H 1.90 . . - 250 40 GLY N N 123.12 . . - 251 40 GLY H H 8.19 . . - 252 40 GLY HA2 H 3.75 . . - 253 40 GLY HA3 H 3.92 . . - 254 41 LYS N N 123.42 . . - 255 41 LYS H H 8.51 . . - 256 41 LYS HA H 3.84 . . - 257 41 LYS HG2 H 1.67 . . - 258 41 LYS HG3 H 1.67 . . - 259 41 LYS HD2 H 1.39 . . - 260 41 LYS HD3 H 1.39 . . - 261 42 GLU N N 120.21 . . - 262 42 GLU H H 7.38 . . - 263 42 GLU HA H 4.02 . . - 264 42 GLU HB2 H 2.16 . . - 265 42 GLU HB3 H 1.94 . . - 266 42 GLU HG2 H 2.28 . . - 267 42 GLU HG3 H 2.15 . . - 268 43 LEU N N 118.40 . . - 269 43 LEU H H 7.80 . . - 270 43 LEU HA H 4.01 . . - 271 43 LEU HB2 H 2.38 . . - 272 43 LEU HB3 H 2.18 . . - 273 43 LEU HG H 1.77 . . - 274 43 LEU HD1 H 0.95 . . - 275 43 LEU HD2 H 0.95 . . - 276 44 LYS N N 113.98 . . - 277 44 LYS H H 8.66 . . - 278 44 LYS HA H 3.86 . . - 279 45 GLU N N 116.12 . . - 280 45 GLU H H 7.77 . . - 281 45 GLU HA H 5.46 . . - 282 45 GLU HB2 H 2.04 . . - 283 45 GLU HB3 H 2.04 . . - 284 45 GLU HG2 H 1.68 . . - 285 45 GLU HG3 H 1.62 . . - 286 46 HIS N N 111.90 . . - 287 46 HIS H H 7.77 . . - 288 46 HIS HA H 5.24 . . - 289 46 HIS HB2 H 2.89 . . - 290 46 HIS HB3 H 2.81 . . - 291 46 HIS HD2 H 7.93 . . - 292 46 HIS HE1 H 7.14 . . - 293 46 HIS ND1 N 118.54 . . - 294 47 LEU N N 120.20 . . - 295 47 LEU H H 8.64 . . - 296 47 LEU HA H 4.64 . . - 297 47 LEU HB2 H 2.66 . . - 298 47 LEU HB3 H 2.56 . . - 299 47 LEU HG H 2.11 . . - 300 48 GLN N N 117.79 . . - 301 48 GLN H H 8.59 . . - 302 48 GLN HA H 4.29 . . - 304 49 ASP H H 8.33 . . - 305 49 ASP HA H 4.05 . . - 306 50 ALA N N 123.93 . . - 307 50 ALA H H 8.61 . . - 308 50 ALA HA H 3.94 . . - 309 50 ALA HB H 1.51 . . - 310 51 ILE N N 118.66 . . - 311 51 ILE H H 8.60 . . - 312 51 ILE HA H 3.18 . . - 313 53 ASN N N 112.55 . . - 314 53 ASN H H 7.62 . . - 315 53 ASN HA H 4.76 . . - 316 53 ASN HB2 H 3.23 . . - 317 53 ASN HB3 H 2.56 . . - 318 53 ASN HD21 H 6.70 . . - 319 53 ASN HD22 H 7.26 . . - 320 53 ASN ND2 N 114.48 . . - 321 54 GLY N N 108.49 . . - 322 54 GLY H H 6.31 . . - 323 54 GLY HA2 H 3.08 . . - 324 54 GLY HA3 H 3.18 . . - 325 55 CYS N N 121.33 . . - 326 55 CYS H H 8.67 . . - 327 55 CYS HA H 4.29 . . - 328 55 CYS HB2 H 3.04 . . - 329 55 CYS HB3 H 3.01 . . - 330 56 LYS N N 117.01 . . - 331 56 LYS H H 7.18 . . - 332 56 LYS HA H 3.93 . . - 333 56 LYS HB2 H 1.87 . . - 334 56 LYS HB3 H 1.85 . . - 335 56 LYS HG2 H 1.91 . . - 336 56 LYS HG3 H 1.91 . . - 337 56 LYS HD2 H 3.23 . . - 338 56 LYS HD3 H 3.23 . . - 339 57 LYS N N 117.55 . . - 340 57 LYS H H 9.51 . . - 341 57 LYS HA H 4.42 . . - 342 57 LYS HB2 H 1.91 . . - 343 57 LYS HB3 H 1.67 . . - 344 57 LYS HG2 H 1.37 . . - 345 57 LYS HG3 H 1.37 . . - 346 57 LYS HD2 H 2.96 . . - 347 57 LYS HD3 H 2.96 . . - 348 58 CYS N N 119.34 . . - 349 58 CYS H H 7.44 . . - 350 58 CYS HA H 4.42 . . - 351 58 CYS HB2 H 3.37 . . - 352 58 CYS HB3 H 3.13 . . - 353 59 THR N N 114.99 . . - 354 59 THR H H 8.51 . . - 355 59 THR HA H 4.14 . . - 356 59 THR HB H 4.48 . . - 357 59 THR HG2 H 1.25 . . - 358 60 GLU N N 121.87 . . - 359 60 GLU H H 9.00 . . - 360 60 GLU HA H 4.12 . . - 361 60 GLU HB2 H 3.10 . . - 362 60 GLU HB3 H 2.00 . . - 363 60 GLU HG2 H 2.37 . . - 364 60 GLU HG3 H 2.19 . . - 365 61 ASN N N 118.60 . . - 366 61 ASN H H 8.78 . . - 367 61 ASN HA H 4.45 . . - 368 61 ASN HB2 H 2.73 . . - 369 61 ASN HB3 H 2.65 . . - 370 61 ASN HD21 H 7.43 . . - 371 61 ASN HD22 H 7.36 . . - 372 61 ASN ND2 N 114.49 . . - 373 62 GLN N N 120.85 . . - 374 62 GLN H H 7.58 . . - 375 62 GLN HA H 3.86 . . - 376 62 GLN HB2 H 2.12 . . - 377 62 GLN HB3 H 1.93 . . - 378 62 GLN HG2 H 2.34 . . - 379 62 GLN HG3 H 2.29 . . - 380 62 GLN HE21 H 7.33 . . - 381 62 GLN HE22 H 6.80 . . - 382 62 GLN NE2 N 111.41 . . - 383 63 GLU N N 122.01 . . - 384 63 GLU H H 8.69 . . - 385 63 GLU HA H 4.15 . . - 386 63 GLU HB2 H 1.94 . . - 387 63 GLU HB3 H 1.91 . . - 388 63 GLU HG2 H 2.31 . . - 389 63 GLU HG3 H 2.19 . . - 390 64 LYS N N 118.47 . . - 391 64 LYS H H 8.01 . . - 392 64 LYS HA H 4.00 . . - 393 64 LYS HB2 H 1.92 . . - 394 64 LYS HB3 H 1.76 . . - 395 64 LYS HG2 H 1.68 . . - 396 64 LYS HG3 H 1.68 . . - 397 64 LYS HD2 H 1.46 . . - 398 64 LYS HD3 H 1.46 . . - 399 64 LYS HE2 H 2.97 . . - 400 64 LYS HE3 H 2.63 . . - 401 65 GLY N N 107.30 . . - 402 65 GLY H H 7.83 . . - 403 65 GLY HA2 H 3.83 . . - 404 65 GLY HA3 H 3.83 . . - 405 66 ALA N N 122.97 . . - 406 66 ALA H H 7.96 . . - 407 66 ALA HA H 3.99 . . - 408 66 ALA HB H 1.31 . . - 409 67 TYR N N 127.17 . . - 410 67 TYR H H 8.82 . . - 411 67 TYR HA H 3.98 . . - 412 67 TYR HB2 H 3.20 . . - 413 67 TYR HB3 H 2.92 . . - 414 67 TYR HD1 H 7.00 . . - 415 67 TYR HD2 H 7.00 . . - 416 67 TYR HE1 H 6.72 . . - 417 67 TYR HE2 H 6.72 . . - 418 68 ARG N N 118.51 . . - 419 68 ARG H H 7.93 . . - 420 68 ARG HA H 3.80 . . - 421 68 ARG HB2 H 1.99 . . - 422 68 ARG HB3 H 1.91 . . - 423 68 ARG HG2 H 1.76 . . - 424 68 ARG HG3 H 1.76 . . - 425 68 ARG HD2 H 3.24 . . - 426 68 ARG HD3 H 3.00 . . - 427 69 VAL N N 117.67 . . - 428 69 VAL H H 7.27 . . - 429 69 VAL HA H 3.53 . . - 430 69 VAL HB H 2.29 . . - 431 69 VAL HG1 H 1.02 . . - 432 69 VAL HG2 H 0.84 . . - 433 70 ILE N N 111.49 . . - 434 70 ILE H H 8.23 . . - 435 70 ILE HA H 3.07 . . - 436 70 ILE HB H 1.50 . . - 437 70 ILE HG12 H 0.23 . . - 438 70 ILE HG13 H 0.08 . . - 439 70 ILE HG2 H 0.05 . . - 440 70 ILE HD1 H 0.77 . . - 441 71 GLU N N 116.48 . . - 442 71 GLU H H 8.78 . . - 443 71 GLU HA H 4.17 . . - 444 71 GLU HB2 H 1.75 . . - 445 71 GLU HB3 H 1.75 . . - 446 71 GLU HG2 H 2.33 . . - 447 71 GLU HG3 H 2.33 . . - 448 72 HIS N N 116.39 . . - 449 72 HIS H H 7.20 . . - 450 72 HIS HA H 3.93 . . - 451 72 HIS HB2 H 3.37 . . - 452 72 HIS HB3 H 3.08 . . - 453 72 HIS HD2 H 7.75 . . - 454 72 HIS HE1 H 6.43 . . - 455 72 HIS ND1 N 112.66 . . - 456 73 LEU N N 118.72 . . - 457 73 LEU H H 8.53 . . - 458 73 LEU HA H 3.76 . . - 459 73 LEU HB2 H 1.56 . . - 460 73 LEU HB3 H 1.56 . . - 461 74 ILE N N 109.93 . . - 462 74 ILE H H 8.18 . . - 463 74 ILE HA H 2.97 . . - 464 74 ILE HB H 1.13 . . - 465 74 ILE HG12 H -0.75 . . - 466 74 ILE HG13 H -0.75 . . - 467 74 ILE HG2 H 0.14 . . - 468 74 ILE HD1 H -0.09 . . - 469 75 LYS N N 113.31 . . - 470 75 LYS H H 7.60 . . - 471 75 LYS HA H 3.80 . . - 472 75 LYS HB2 H 1.63 . . - 473 75 LYS HB3 H 1.57 . . - 474 75 LYS HG2 H 1.36 . . - 475 75 LYS HG3 H 1.23 . . - 476 76 ASN N N 121.88 . . - 477 76 ASN H H 8.23 . . - 478 76 ASN HA H 4.83 . . - 479 76 ASN HB2 H 2.66 . . - 480 76 ASN HB3 H 2.07 . . - 481 76 ASN HD21 H 5.89 . . - 482 76 ASN HD22 H 7.20 . . - 483 76 ASN ND2 N 116.78 . . - 484 77 GLU N N 122.11 . . - 485 77 GLU H H 8.64 . . - 486 77 GLU HA H 5.02 . . - 487 77 GLU HB2 H 1.91 . . - 488 77 GLU HB3 H 1.83 . . - 489 77 GLU HG2 H 2.39 . . - 490 77 GLU HG3 H 2.17 . . - 491 78 ILE N N 118.38 . . - 492 78 ILE H H 8.18 . . - 493 78 ILE HA H 4.20 . . - 494 78 ILE HB H 1.14 . . - 495 78 ILE HG12 H 0.97 . . - 496 78 ILE HG13 H 0.97 . . - 497 78 ILE HG2 H 0.45 . . - 498 78 ILE HD1 H -0.05 . . - 499 79 GLU N N 120.76 . . - 500 79 GLU H H 8.75 . . - 501 79 GLU HA H 4.10 . . - 502 79 GLU HB2 H 1.36 . . - 503 79 GLU HB3 H 1.22 . . - 504 79 GLU HG2 H 1.79 . . - 505 79 GLU HG3 H 1.70 . . - 506 80 ILE N N 121.35 . . - 507 80 ILE H H 7.77 . . - 508 80 ILE HA H 3.98 . . - 509 80 ILE HB H 2.25 . . - 510 80 ILE HG12 H 1.51 . . - 511 80 ILE HG13 H 1.51 . . - 512 80 ILE HG2 H 0.21 . . - 513 80 ILE HD1 H 0.39 . . - 514 81 TRP N N 120.99 . . - 515 81 TRP H H 8.29 . . - 516 81 TRP HA H 3.69 . . - 517 81 TRP HB2 H 2.73 . . - 518 81 TRP HB3 H 2.64 . . - 519 81 TRP HD1 H 7.24 . . - 520 81 TRP HE1 H 7.84 . . - 521 81 TRP HE3 H 7.36 . . - 522 81 TRP HZ2 H 7.08 . . - 523 81 TRP HZ3 H 7.00 . . - 524 81 TRP HH2 H 6.79 . . - 525 82 ARG N N 114.63 . . - 526 82 ARG H H 8.59 . . - 527 82 ARG HA H 3.53 . . - 528 82 ARG HB2 H 2.02 . . - 529 82 ARG HB3 H 2.02 . . - 530 82 ARG HG2 H 1.86 . . - 531 82 ARG HG3 H 1.86 . . - 532 82 ARG HD2 H 3.18 . . - 533 82 ARG HD3 H 3.18 . . - 534 83 GLU N N 119.99 . . - 535 83 GLU H H 7.76 . . - 536 83 GLU HA H 4.02 . . - 537 83 GLU HB2 H 1.83 . . - 538 83 GLU HB3 H 1.83 . . - 539 83 GLU HG2 H 2.26 . . - 540 83 GLU HG3 H 2.26 . . - 541 84 LEU N N 116.72 . . - 542 84 LEU H H 8.78 . . - 543 84 LEU HA H 3.18 . . - 544 84 LEU HB2 H 1.92 . . - 545 84 LEU HB3 H 1.71 . . - 546 84 LEU HG H 1.49 . . - 547 84 LEU HD1 H 1.47 . . - 548 84 LEU HD2 H 1.47 . . - 549 85 THR N N 108.56 . . - 550 85 THR H H 7.84 . . - 551 85 THR HA H 3.68 . . - 552 85 THR HB H 3.74 . . - 553 85 THR HG2 H 0.21 . . - 554 86 ALA N N 124.30 . . - 555 86 ALA H H 7.64 . . - 556 86 ALA HA H 3.78 . . - 557 86 ALA HB H 1.39 . . - 559 87 LYS H H 7.09 . . - 560 87 LYS HA H 3.94 . . - 561 87 LYS HB2 H 1.43 . . - 562 87 LYS HB3 H 1.27 . . - 563 87 LYS HG2 H 0.80 . . - 564 87 LYS HG3 H 0.80 . . - 565 87 LYS HD2 H 0.04 . . - 566 87 LYS HD3 H 0.04 . . - 567 87 LYS HE2 H 2.80 . . - 568 87 LYS HE3 H 2.64 . . - 569 88 TYR N N 118.13 . . - 570 88 TYR H H 8.63 . . - 571 88 TYR HA H 5.41 . . - 572 88 TYR HB2 H 3.12 . . - 573 88 TYR HB3 H 2.67 . . - 574 88 TYR HD1 H 7.53 . . - 575 88 TYR HD2 H 7.53 . . - 576 88 TYR HE1 H 7.02 . . - 577 88 TYR HE2 H 7.02 . . - 578 89 ASP N N 122.90 . . - 579 89 ASP H H 7.63 . . - 580 89 ASP HA H 4.43 . . - 581 89 ASP HB2 H 2.57 . . - 582 89 ASP HB3 H 2.57 . . - 583 90 PRO HA H 4.35 . . - 584 90 PRO HB2 H 2.47 . . - 585 90 PRO HB3 H 2.05 . . - 586 90 PRO HG2 H 2.15 . . - 587 90 PRO HG3 H 2.00 . . - 588 90 PRO HD2 H 3.91 . . - 589 90 PRO HD3 H 3.34 . . - 590 91 THR N N 108.05 . . - 591 91 THR H H 8.30 . . - 592 91 THR HA H 4.37 . . - 593 91 THR HB H 4.36 . . - 594 91 THR HG2 H 1.29 . . - 595 92 GLY N N 111.40 . . - 596 92 GLY H H 7.93 . . - 597 92 GLY HA2 H 3.89 . . - 598 92 GLY HA3 H 4.00 . . - 599 93 ASN N N 121.10 . . - 600 93 ASN H H 8.90 . . - 601 93 ASN HA H 4.21 . . - 602 93 ASN HB2 H 2.46 . . - 603 93 ASN HB3 H 2.10 . . - 604 93 ASN HD21 H 6.77 . . - 605 93 ASN HD22 H 7.04 . . - 606 94 TRP N N 125.14 . . - 607 94 TRP H H 9.67 . . - 608 94 TRP HA H 4.73 . . - 609 94 TRP HB2 H 3.59 . . - 610 94 TRP HB3 H 3.59 . . - 611 94 TRP HD1 H 7.29 . . - 612 94 TRP HE1 H 9.96 . . - 613 94 TRP HE3 H 6.98 . . - 614 94 TRP HZ2 H 7.38 . . - 615 94 TRP HZ3 H 7.10 . . - 616 94 TRP HH2 H 7.07 . . - 617 94 TRP NE1 N 129.05 . . - 618 95 ARG N N 122.55 . . - 619 95 ARG H H 9.21 . . - 620 95 ARG HA H 4.41 . . - 621 95 ARG HB2 H 1.90 . . - 622 95 ARG HB3 H 1.90 . . - 623 96 LYS N N 116.34 . . - 624 96 LYS H H 7.89 . . - 625 96 LYS HA H 4.15 . . - 626 96 LYS HB2 H 1.88 . . - 627 96 LYS HB3 H 1.88 . . - 628 96 LYS HG2 H 1.72 . . - 629 96 LYS HG3 H 1.72 . . - 630 96 LYS HD2 H 1.75 . . - 631 96 LYS HD3 H 1.75 . . - 632 96 LYS HE2 H 3.03 . . - 633 96 LYS HE3 H 3.03 . . - 634 97 LYS N N 118.84 . . - 635 97 LYS H H 7.40 . . - 636 97 LYS HA H 4.09 . . - 637 97 LYS HB2 H 1.95 . . - 638 97 LYS HB3 H 1.87 . . - 639 97 LYS HG2 H 1.39 . . - 640 97 LYS HG3 H 1.39 . . - 641 97 LYS HD2 H 1.07 . . - 642 97 LYS HD3 H 1.07 . . - 643 97 LYS HE2 H 2.70 . . - 644 97 LYS HE3 H 2.70 . . - 645 98 TYR N N 118.14 . . - 646 98 TYR H H 8.35 . . - 647 98 TYR HA H 4.41 . . - 648 98 TYR HB2 H 3.26 . . - 649 98 TYR HB3 H 3.09 . . - 650 98 TYR HD1 H 7.35 . . - 651 98 TYR HD2 H 7.35 . . - 652 98 TYR HE1 H 7.00 . . - 653 98 TYR HE2 H 7.00 . . - 654 99 GLU N N 120.19 . . - 655 99 GLU H H 8.83 . . - 656 99 GLU HA H 3.94 . . - 657 99 GLU HB2 H 2.07 . . - 658 99 GLU HB3 H 2.07 . . - 659 99 GLU HG2 H 2.32 . . - 660 99 GLU HG3 H 2.26 . . - 661 100 ASP N N 119.98 . . - 662 100 ASP H H 8.89 . . - 663 100 ASP HA H 4.46 . . - 664 100 ASP HB2 H 2.89 . . - 665 100 ASP HB3 H 2.59 . . - 666 101 ARG N N 117.55 . . - 667 101 ARG H H 7.63 . . - 668 101 ARG HA H 4.04 . . - 669 101 ARG HB2 H 2.23 . . - 670 101 ARG HB3 H 2.01 . . - 671 101 ARG HG2 H 1.74 . . - 672 101 ARG HG3 H 1.53 . . - 673 101 ARG HD2 H 2.83 . . - 674 101 ARG HD3 H 2.57 . . - 675 102 ALA N N 121.73 . . - 676 102 ALA H H 8.40 . . - 677 102 ALA HA H 4.27 . . - 678 102 ALA HB H 1.42 . . - 679 103 LYS N N 118.74 . . - 680 103 LYS H H 8.80 . . - 681 103 LYS HA H 4.50 . . - 682 103 LYS HB2 H 1.95 . . - 683 103 LYS HB3 H 1.95 . . - 684 103 LYS HG2 H 1.74 . . - 685 103 LYS HG3 H 1.74 . . - 686 103 LYS HD2 H 1.57 . . - 687 103 LYS HD3 H 1.57 . . - 688 104 ALA N N 120.80 . . - 689 104 ALA H H 7.94 . . - 690 104 ALA HA H 4.20 . . - 691 104 ALA HB H 1.53 . . - 692 105 ALA N N 120.39 . . - 693 105 ALA H H 7.54 . . - 694 105 ALA HA H 4.46 . . - 695 105 ALA HB H 1.60 . . - 696 106 GLY N N 106.75 . . - 697 106 GLY H H 7.94 . . - 698 106 GLY HA2 H 3.68 . . - 699 106 GLY HA3 H 4.20 . . - 701 107 ILE H H 7.76 . . - 702 107 ILE HA H 3.94 . . - 703 107 ILE HB H 1.52 . . - 704 107 ILE HG12 H 0.82 . . - 705 107 ILE HG13 H 0.82 . . - 706 107 ILE HG2 H 0.99 . . - 707 107 ILE HD1 H 0.66 . . - 708 108 VAL N N 128.03 . . - 709 108 VAL H H 8.38 . . - 710 108 VAL HA H 3.98 . . - 711 108 VAL HB H 1.92 . . - 712 108 VAL HG1 H 0.94 . . - 713 108 VAL HG2 H 0.82 . . - 714 109 ILE N N 128.98 . . - 715 109 ILE H H 8.50 . . - 716 109 ILE HA H 4.47 . . - 717 109 ILE HB H 1.83 . . - 718 109 ILE HG12 H 0.82 . . - 719 109 ILE HG13 H 0.82 . . - 720 109 ILE HG2 H 1.47 . . - 721 109 ILE HD1 H 0.90 . . - 722 110 PRO HA H 4.42 . . - 723 110 PRO HB2 H 2.33 . . - 724 110 PRO HB3 H 2.33 . . - 725 110 PRO HG2 H 2.07 . . - 726 110 PRO HG3 H 1.96 . . - 727 110 PRO HD2 H 3.95 . . - 728 110 PRO HD3 H 3.67 . . - 730 111 GLU H H 8.51 . . - 731 111 GLU HA H 4.23 . . - 732 111 GLU HB2 H 2.10 . . - 733 111 GLU HB3 H 1.94 . . - 734 111 GLU HG2 H 2.34 . . - 735 111 GLU HG3 H 2.34 . . - 737 112 GLU H H 8.07 . . - 738 112 GLU HA H 4.08 . . - 739 112 GLU HB2 H 2.02 . . - 740 112 GLU HB3 H 1.88 . . - 741 112 GLU HG2 H 1.18 . . - 742 112 GLU HG3 H 1.18 . . - - stop_ - -save_ - - - ######################## - # Coupling constants # - ######################## - -save_cc_set_1 - _Saveframe_category coupling_constants - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_cond_1 - _Spectrometer_frequency_1H 750 - _Mol_system_component_name "chemosensory protein" - - loop_ - _Coupling_constant_code - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_name - _Coupling_constant_value - _Coupling_constant_value_error - - 3JHNHA 4 TYR H 4 TYR HA 5.4 . - 3JHNHA 5 THR H 5 THR HA 6.9 . - 3JHNHA 6 ASP H 6 ASP HA 5.0 . - 3JHNHA 7 LYS H 7 LYS HA 6.4 . - 3JHNHA 8 TYR H 8 TYR HA 6.8 . - 3JHNHA 9 ASP H 9 ASP HA 5.8 . - 3JHNHA 10 ASN H 10 ASN HA 7.8 . - 3JHNHA 11 ILE H 11 ILE HA 5.7 . - 3JHNHA 12 ASN H 12 ASN HA 6.6 . - 3JHNHA 13 LEU H 13 LEU HA 8.3 . - 3JHNHA 14 ASP H 14 ASP HA 5.5 . - 3JHNHA 15 GLU H 15 GLU HA 6.0 . - 3JHNHA 16 ILE H 16 ILE HA 5.1 . - 3JHNHA 17 LEU H 17 LEU HA 6.8 . - 3JHNHA 18 ALA H 18 ALA HA 7.6 . - 3JHNHA 19 ASN H 19 ASN HA 10.9 . - 3JHNHA 20 LYS H 20 LYS HA 6.1 . - 3JHNHA 21 ARG H 21 ARG HA 7.4 . - 3JHNHA 22 LEU H 22 LEU HA 5.7 . - 3JHNHA 23 LEU H 23 LEU HA 6.2 . - 3JHNHA 24 VAL H 24 VAL HA 6.0 . - 3JHNHA 25 ALA H 25 ALA HA 6.1 . - 3JHNHA 26 TYR H 26 TYR HA 5.6 . - 3JHNHA 27 VAL H 27 VAL HA 7.6 . - 3JHNHA 28 ASN H 28 ASN HA 5.4 . - 3JHNHA 29 CYS H 29 CYS HA 5.4 . - 3JHNHA 30 VAL H 30 VAL HA 6.0 . - 3JHNHA 31 MET H 31 MET HA 7.9 . - 3JHNHA 32 GLU H 32 GLU HA 7.1 . - 3JHNHA 33 ARG H 33 ARG HA 7.2 . - 3JHNHA 35 LYS H 35 LYS HA 5.9 . - 3JHNHA 36 CYS H 36 CYS HA 7.4 . - 3JHNHA 37 SER H 37 SER HA 10.4 . - 3JHNHA 39 GLU H 39 GLU HA 7.4 . - 3JHNHA 41 LYS H 41 LYS HA 6.9 . - 3JHNHA 42 GLU H 42 GLU HA 9.0 . - 3JHNHA 43 LEU H 43 LEU HA 6.6 . - 3JHNHA 44 LYS H 44 LYS HA 8.3 . - 3JHNHA 45 GLU H 45 GLU HA 7.9 . - 3JHNHA 46 HIS H 46 HIS HA 8.8 . - 3JHNHA 47 LEU H 47 LEU HA 5.3 . - 3JHNHA 48 GLN H 48 GLN HA 6.5 . - 3JHNHA 49 ASP H 49 ASP HA 5.8 . - 3JHNHA 50 ALA H 50 ALA HA 7.4 . - 3JHNHA 53 ASN H 53 ASN HA 9.3 . - 3JHNHA 55 CYS H 55 CYS HA 7.1 . - 3JHNHA 56 LYS H 56 LYS HA 7.0 . - 3JHNHA 57 LYS H 57 LYS HA 8.8 . - 3JHNHA 58 CYS H 58 CYS HA 5.8 . - 3JHNHA 59 THR H 59 THR HA 5.6 . - 3JHNHA 60 GLU H 60 GLU HA 5.5 . - 3JHNHA 61 ASN H 61 ASN HA 5.9 . - 3JHNHA 62 GLN H 62 GLN HA 7.4 . - 3JHNHA 63 GLU H 63 GLU HA 5.5 . - 3JHNHA 64 LYS H 64 LYS HA 6.3 . - 3JHNHA 67 TYR H 67 TYR HA 5.0 . - 3JHNHA 68 ARG H 68 ARG HA 5.7 . - 3JHNHA 69 VAL H 69 VAL HA 5.6 . - 3JHNHA 70 ILE H 70 ILE HA 5.4 . - 3JHNHA 71 GLU H 71 GLU HA 4.9 . - 3JHNHA 72 HIS H 72 HIS HA 6.4 . - 3JHNHA 73 LEU H 73 LEU HA 4.1 . - 3JHNHA 74 ILE H 74 ILE HA 5.6 . - 3JHNHA 75 LYS H 75 LYS HA 6.4 . - 3JHNHA 76 ASN H 76 ASN HA 9.2 . - 3JHNHA 77 GLU H 77 GLU HA 7.7 . - 3JHNHA 78 ILE H 78 ILE HA 5.4 . - 3JHNHA 79 GLU H 79 GLU HA 5.6 . - 3JHNHA 80 ILE H 80 ILE HA 5.2 . - 3JHNHA 81 TRP H 81 TRP HA 6.5 . - 3JHNHA 82 ARG H 82 ARG HA 6.5 . - 3JHNHA 83 GLU H 83 GLU HA 5.6 . - 3JHNHA 84 LEU H 84 LEU HA 5.4 . - 3JHNHA 85 THR H 85 THR HA 6.5 . - 3JHNHA 86 ALA H 86 ALA HA 5.1 . - 3JHNHA 87 LYS H 87 LYS HA 5.7 . - 3JHNHA 88 TYR H 88 TYR HA 9.3 . - 3JHNHA 91 THR H 91 THR HA 7.1 . - 3JHNHA 93 ASN H 93 ASN HA 6.1 . - 3JHNHA 94 TRP H 94 TRP HA 8.0 . - 3JHNHA 95 ARG H 95 ARG HA 8.1 . - 3JHNHA 96 LYS H 96 LYS HA 5.7 . - 3JHNHA 97 LYS H 97 LYS HA 5.4 . - 3JHNHA 98 TYR H 98 TYR HA 6.2 . - 3JHNHA 99 GLU H 99 GLU HA 5.9 . - 3JHNHA 100 ASP H 100 ASP HA 5.5 . - 3JHNHA 101 ARG H 101 ARG HA 5.4 . - 3JHNHA 102 ALA H 102 ALA HA 5.6 . - 3JHNHA 103 LYS H 103 LYS HA 5.0 . - 3JHNHA 104 ALA H 104 ALA HA 5.7 . - 3JHNHA 105 ALA H 105 ALA HA 7.0 . - 3JHNHA 107 ILE H 107 ILE HA 6.8 . - 3JHNHA 108 VAL H 108 VAL HA 7.1 . - 3JHNHA 109 ILE H 109 ILE HA 7.7 . - 3JHNHA 111 GLU H 111 GLU HA 5.9 . - 3JHNHA 112 GLU H 112 GLU HA 6.4 . - - stop_ - -save_ - diff --git a/train_model/shifts/bmr5125.str.corr b/train_model/shifts/bmr5125.str.corr deleted file mode 100644 index 7d86e17..0000000 --- a/train_model/shifts/bmr5125.str.corr +++ /dev/null @@ -1,909 +0,0 @@ -data_5125 - -#Corrected using PDB structure: 1IP2A -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -# 16 G N 130.96 106.94 -# 22 G N 127.75 103.61 -# 74 V N 123.61 112.67 -#112 W N 114.28 127.17 -#125 V N 129.11 110.93 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A N/A N/A N/A 1.68 -0.03 -# -#bmr5125.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr5125.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A +1.68 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A N/A N/A N/A +/-0.35 +/-0.05 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A N/A N/A N/A 0.565 0.713 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A N/A N/A N/A 1.931 0.283 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Characterization of the Structure and Dynamics of Amyloidogenic Variants of -Human Lysozyme by NMR Spectroscopy -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Chamberlain Aaron K. . - 2 Receveur Veronique . . - 3 Spencer Andrew . . - 4 Redfield Christina . . - 5 Dobson Christopher M. . - - stop_ - - _BMRB_accession_number 5125 - _BMRB_flat_file_name bmr5125.str - _Entry_type new - _Submission_date 2001-08-27 - _Accession_date 2001-08-28 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 125 - '15N chemical shifts' 125 - - stop_ - - loop_ - _Related_BMRB_accession_number - _Relationship - - 5123 "human lysozyme" - 5124 "human lysozyme I56T" - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Characterization of the Structure and Dynamics of Amyloidogenic Variants of -Human Lysozyme by NMR Spectroscopy -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code 21571990 - _PubMed_ID 11714920 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Chamberlain Aaron K. . - 2 Receveur Veronique . . - 3 Spencer Andrew . . - 4 Redfield Christina . . - 5 Dobson Christopher M. . - - stop_ - - _Journal_abbreviation "Protein Sci." - _Journal_volume 10 - _Journal_issue 12 - _Page_first 2525 - _Page_last 2530 - _Year 2001 - - loop_ - _Keyword - - "NMR" - "lysozyme" - "mutant" - "backbone dynamics" - "amyloid fibrils" - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_lysozyme_D67H - _Saveframe_category molecular_system - - _Mol_system_name "Human Lysozyme D67H" - _Abbreviation_common lysozyme - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - "lysozyme D67H" $lysozyme_67H - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'not reported' - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_lysozyme_67H - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common lysozyme - _Name_variant D67H - _Abbreviation_common lysozyme - _Mol_thiol_state 'not reported' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 130 - _Mol_residue_sequence -; -KVFERCELARTLKRLGMDGY -RGISLANWMCLAKWESGYNT -RATNYNAGDRSTDYGIFQIN -SRYWCNHGKTPGAVNACHLS -CSALLQDNIADAVACAKRVV -RDPQGIRAWVAWRNRCQNRD -VRQYVQGCGV -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 LYS 2 VAL 3 PHE 4 GLU 5 ARG - 6 CYS 7 GLU 8 LEU 9 ALA 10 ARG - 11 THR 12 LEU 13 LYS 14 ARG 15 LEU - 16 GLY 17 MET 18 ASP 19 GLY 20 TYR - 21 ARG 22 GLY 23 ILE 24 SER 25 LEU - 26 ALA 27 ASN 28 TRP 29 MET 30 CYS - 31 LEU 32 ALA 33 LYS 34 TRP 35 GLU - 36 SER 37 GLY 38 TYR 39 ASN 40 THR - 41 ARG 42 ALA 43 THR 44 ASN 45 TYR - 46 ASN 47 ALA 48 GLY 49 ASP 50 ARG - 51 SER 52 THR 53 ASP 54 TYR 55 GLY - 56 ILE 57 PHE 58 GLN 59 ILE 60 ASN - 61 SER 62 ARG 63 TYR 64 TRP 65 CYS - 66 ASN 67 HIS 68 GLY 69 LYS 70 THR - 71 PRO 72 GLY 73 ALA 74 VAL 75 ASN - 76 ALA 77 CYS 78 HIS 79 LEU 80 SER - 81 CYS 82 SER 83 ALA 84 LEU 85 LEU - 86 GLN 87 ASP 88 ASN 89 ILE 90 ALA - 91 ASP 92 ALA 93 VAL 94 ALA 95 CYS - 96 ALA 97 LYS 98 ARG 99 VAL 100 VAL - 101 ARG 102 ASP 103 PRO 104 GLN 105 GLY - 106 ILE 107 ARG 108 ALA 109 TRP 110 VAL - 111 ALA 112 TRP 113 ARG 114 ASN 115 ARG - 116 CYS 117 GLN 118 ASN 119 ARG 120 ASP - 121 VAL 122 ARG 123 GLN 124 TYR 125 VAL - 126 GLN 127 GLY 128 CYS 129 GLY 130 VAL - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1DI4 "A Chain A, Role Of Amino Acid Residues At TurnsIn The Conformational Stability And Folding Of HumanLysozyme" 101.56 128 98 98 4e-72 - PDB 1DI5 "A Chain A, Role Of Amino Acid Residues At TurnsIn The Conformational Stability And Folding Of HumanLysozyme" 100.78 129 98 98 9e-73 - PDB 1LYY "Amyloidogenic Variant (Asp67his) Of HumanLysozyme" 100.00 130 100 100 8e-76 - PDB 1C43 "A Chain A, Mutant Human Lysozyme With ForeignN-Terminal Residues" 100.00 130 99 99 3e-74 - PDB 1C45 "A Chain A, Mutant Human Lysozyme With ForeignN-Terminal Residues" 100.00 130 99 99 3e-74 - PDB 1IWT "A Chain A, Crystal Structure Analysis Of HumanLysozyme At 113k." 100.00 130 99 99 9e-75 - PDB 1IWU "A Chain A, Crystal Structure Analysis Of HumanLysozyme At 127k." 100.00 130 99 99 9e-75 - PDB 1IWV "A Chain A, Crystal Structure Analysis Of HumanLysozyme At 147k." 100.00 130 99 99 9e-75 - PDB 1IWW "A Chain A, Crystal Structure Analysis Of HumanLysozyme At 152k." 100.00 130 99 99 9e-75 - PDB 1IWX "A Chain A, Crystal Structure Analysis Of HumanLysozyme At 161k." 100.00 130 99 99 9e-75 - PDB 1IWY "A Chain A, Crystal Structure Analysis Of HumanLysozyme At 170k." 100.00 130 99 99 9e-75 - PDB 1IWZ "A Chain A, Crystal Structure Analysis Of HumanLysozyme At 178k." 100.00 130 99 99 9e-75 - PDB 1IY3 "A Chain A, Solution Structure Of The HumanLysozyme At 4 Degree C" 100.00 130 99 99 9e-75 - PDB 1IY4 "A Chain A, Solution Structure Of The HumanLysozyme At 35 Degree C" 100.00 130 99 99 9e-75 - PDB 1JSF "Full-Matrix Least-Squares Refinement Of HumanLysozyme" 100.00 130 99 99 9e-75 - PDB 1JWR "A Chain A, Crystal Structure Of Human LysozymeAt 100 K" 100.00 130 99 99 9e-75 - PDB 1LZ1 "Lysozyme (E.C.3.2.1.17)" 100.00 130 99 99 9e-75 - PDB 1LZR "Lysozyme (Lz406) (E.C.3.2.1.17) ComplexedWith Tetra-Acetyl-Chitotetraose" 100.00 130 99 99 9e-75 - PDB 1LZS "A Chain A, Lysozyme (Lz604) (E.C.3.2.1.17)Complexed With N-Acetylchitose Oligomers" 100.00 130 99 99 9e-75 - PDB 1OP9 "B Chain B, Complex Of Human Lysozyme WithCamelid Vhh Hl6 Antibody Fragment" 100.00 130 99 99 9e-75 - PDB 1OUF "Contribution Of Hydrophobic Residues To TheStability Of Human Lysozyme: X-Ray Structure Of TheV130a Mutant" 100.00 130 99 99 3e-74 - PDB 1RE2 "A Chain A, Human Lysozyme Labelled With Two2',3'-Epoxypropyl Beta- Glycoside Of N-Acetyllactosamine" 100.00 130 99 99 9e-75 - PDB 1REM "Human Lysozyme With Man-B1,4-GlcnacCovalently Attached To Asp53" 100.00 130 99 99 9e-75 - PDB 1REX "Native Human Lysozyme" 100.00 130 99 99 9e-75 - PDB 1REY "Human Lysozyme-N,N'-DiacetylchitobioseComplex" 100.00 130 99 99 9e-75 - PDB 1REZ "Human Lysozyme-N-Acetyllactosamine Complex" 100.00 130 99 99 9e-75 - PDB 133L "Lysozyme (E.C.3.2.1.17) Mutant With Arg 115Replaced By His (R115h)" 100.00 130 98 98 3e-74 - PDB 134L "Lysozyme (E.C.3.2.1.17) Mutant With Arg 115Replaced By Glu (R115e)" 100.00 130 98 98 3e-74 - PDB 1B5U "A Chain A, Contribution Of Hydrogen Bonds ToThe Conformational Stability Of Human Lysozyme:Calorimetry And X-Ray Analysis Of Six Ser->ala Mutant" 100.00 130 98 99 2e-74 - PDB 1B5V "A Chain A, Contribution Of Hydrogen Bonds ToThe Conformational Stability Of Human Lysozyme:Calorimetry And X-Ray Analysis Of Six Ser->ala Mutants" 100.00 130 98 99 2e-74 - PDB 1B5W "A Chain A, Contribution Of Hydrogen Bonds ToThe Conformational Stability Of Human Lysozyme:Calorimetry And X-Ray Analysis Of Six Ser->ala Mutants" 100.00 130 98 99 2e-74 - PDB 1B5X "A Chain A, Contribution Of Hydrogen Bonds ToThe Conformational Stability Of Human Lysozyme:Calorimetry And X-Ray Analysis Of Six Ser->ala Mutants" 100.00 130 98 99 2e-74 - PDB 1B5Y "A Chain A, Contribution Of Hydrogen Bonds ToThe Conformational Stability Of Human Lysozyme:Calorimetry And X-Ray Analysis Of Six Ser->ala Mutants" 100.00 130 98 99 2e-74 - PDB 1B5Z "A Chain A, Contribution Of Hydrogen Bonds ToThe Conformational Stability Of Human Lysozyme:Calorimetry And X-Ray Analysis Of Six Ser->ala Mutants" 100.00 130 98 99 2e-74 - PDB 1B7L "A Chain A, Verification Of Spmp Using MutantHuman Lysozymes" 100.00 130 98 98 3e-74 - PDB 1B7M "A Chain A, Verification Of Spmp Using MutantHuman Lysozymes" 100.00 130 98 98 3e-74 - PDB 1B7N "A Chain A, Verification Of Spmp Using MutantHuman Lysozymes" 100.00 130 98 98 8e-74 - PDB 1B7O "A Chain A, Verification Of Spmp Using MutantHuman Lysozymes" 100.00 130 98 98 8e-74 - PDB 1B7P "A Chain A, Verification Of Spmp Using MutantHuman Lysozymes" 100.00 130 98 98 10e-74 - PDB 1B7Q "A Chain A, Verification Of Spmp Using MutantHuman Lysozymes" 100.00 130 98 98 10e-74 - PDB 1B7R "A Chain A, Verification Of Spmp Using MutantHuman Lysozymes" 100.00 130 98 98 6e-74 - PDB 1B7S "Verification Of Spmp Using Mutant HumanLysozymes" 100.00 130 98 98 5e-74 - PDB 1BB3 "A Chain A, Human Lysozyme Mutant A96l" 100.00 130 98 98 3e-74 - PDB 1BB5 "A Chain A, Human Lysozyme Mutant A96l ComplexedWith Chitotriose" 100.00 130 98 98 3e-74 - PDB 1CJ6 "A Chain A, T11a Mutant Human Lysozyme" 100.00 130 98 98 3e-74 - PDB 1CJ7 "A Chain A, T11v Mutant Human Lysozyme" 100.00 130 98 98 3e-74 - PDB 1CJ8 "A Chain A, T40a Mutant Human Lysozyme" 100.00 130 98 98 3e-74 - PDB 1CJ9 "A Chain A, T40v Mutant Human Lysozyme" 100.00 130 98 98 3e-74 - PDB 1CKC "A Chain A, T43a Mutant Human Lysozyme" 100.00 130 98 98 3e-74 - PDB 1CKD "A Chain A, T43v Mutant Human Lysozyme" 100.00 130 98 98 3e-74 - PDB 1CKF "A Chain A, T52a Mutant Human Lysozyme" 100.00 130 98 98 3e-74 - PDB 1CKG "A Chain A, T52v Mutant Human Lysozyme" 100.00 130 98 98 3e-74 - PDB 1CKH "A Chain A, T70v Mutant Human Lysozyme" 100.00 130 98 98 3e-74 - PDB 1D6P "A Chain A, Human Lysozyme L63 Mutant LabelledWith 2',3'-Epoxypropyl N, N'-Diacetylchitobiose" 100.00 130 98 98 8e-74 - PDB 1D6Q "A Chain A, Human Lysozyme E102 Mutant LabelledWith 2',3'-Epoxypropyl Glycoside Of N-Acetyllactosamine" 100.00 130 98 99 3e-74 - PDB 1DI3 "A Chain A, Role Of Amino Acid Residues At TurnsIn The Conformational Stability And Folding Of HumanLysozyme" 100.00 130 98 98 6e-74 - PDB 1EQ4 "A Chain A, Crystal Structures Of Salt BridgeMutants Of Human Lysozyme" 100.00 130 98 99 2e-74 - PDB 1EQ5 "A Chain A, Crystal Structures Of Salt BridgeMutants Of Human Lysozyme" 100.00 130 98 99 3e-74 - PDB 1EQE "A Chain A, Crystal Structures Of Salt BridgeMutants Of Human Lysozyme" 100.00 130 98 99 3e-74 - PDB 1GAY "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 98 98 6e-74 - PDB 1GAZ "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 98 99 10e-75 - PDB 1GB0 "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 98 99 2e-74 - PDB 1GB2 "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 98 99 2e-74 - PDB 1GB3 "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 98 98 3e-74 - PDB 1GB5 "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 98 98 6e-74 - PDB 1GB6 "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 98 99 10e-75 - PDB 1GB7 "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 98 99 2e-74 - PDB 1GB8 "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 98 99 2e-74 - PDB 1GB9 "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 98 98 3e-74 - PDB 1GBO "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 98 98 6e-74 - PDB 1GBW "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 98 99 10e-75 - PDB 1GBX "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 98 99 2e-74 - PDB 1GBY "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 98 99 2e-74 - PDB 1GBZ "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 98 98 3e-74 - PDB 1GDW "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At Left-Handed Helical Positions" 100.00 130 98 98 6e-74 - PDB 1GDX "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At Left-Handed Helical Positions" 100.00 130 98 98 5e-74 - PDB 1GE0 "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At Left-Handed Helical Positions" 100.00 130 98 98 10e-74 - PDB 1GE1 "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At Left-Handed Helical Positions" 100.00 130 98 98 5e-74 - PDB 1GE2 "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At Left-Handed Helical Positions" 100.00 130 98 98 10e-74 - PDB 1GE3 "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At Left-Handed Helical Positions" 100.00 130 98 98 5e-74 - PDB 1GE4 "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At Left-Handed Helical Positions" 100.00 130 98 98 8e-74 - PDB 1GEV "A Chain A, Buried Polar Mutant Human Lysozyme" 100.00 130 98 98 3e-74 - PDB 1GEZ "A Chain A, Buried Polar Mutant Human Lysozyme" 100.00 130 98 99 2e-74 - PDB 1GF0 "A Chain A, Buried Polar Mutant Human Lysozyme" 100.00 130 98 99 2e-74 - PDB 1GF3 "A Chain A, Buried Polar Mutant Human Lysozyme" 100.00 130 98 99 2e-74 - PDB 1GF4 "A Chain A, Buried Polar Mutant Human Lysozyme" 100.00 130 98 98 3e-74 - PDB 1GF5 "A Chain A, Buried Polar Mutant Human Lysozyme" 100.00 130 98 99 2e-74 - PDB 1GF6 "A Chain A, Buried Polar Mutant Human Lysozyme" 100.00 130 98 98 3e-74 - PDB 1GF7 "A Chain A, Buried Polar Mutant Human Lysozyme" 100.00 130 98 98 3e-74 - PDB 1GF8 "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 98 98 5e-74 - PDB 1GF9 "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 98 98 3e-74 - PDB 1GFA "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 98 98 6e-74 - PDB 1GFE "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 98 98 6e-74 - PDB 1GFG "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 98 98 6e-74 - PDB 1GFH "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 98 98 3e-74 - PDB 1GFJ "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 98 98 6e-74 - PDB 1GFK "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 98 98 6e-74 - PDB 1GFR "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 98 98 6e-74 - PDB 1GFT "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 98 98 3e-74 - PDB 1GFU "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 98 98 6e-74 - PDB 1GFV "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 98 98 6e-74 - PDB 1HNL "Lysozyme (E.C.3.2.1.17) Mutant With Cys 77Replaced By Ala (C77a) Complexed With Glutathione" 100.00 130 98 98 10e-74 - PDB 1I1Z "A Chain A, Mutant Human Lysozyme (Q86d)" 100.00 130 98 98 3e-74 - PDB 1I20 "A Chain A, Mutant Human Lysozyme (A92d)" 100.00 130 98 98 5e-74 - PDB 1INU "A Chain A, Crystal Structure Of Mutant HumanLysozyme Substituted At The Surface Positions" 100.00 130 98 98 6e-74 - PDB 1IP1 "A Chain A, G37a Human Lysozyme" 100.00 130 98 98 5e-74 - PDB 1IP2 "A Chain A, G48a Human Lysozyme" 100.00 130 98 98 5e-74 - PDB 1IP3 "A Chain A, G68a Human Lysozyme" 100.00 130 98 98 5e-74 - PDB 1IP4 "A Chain A, G72a Human Lysozyme" 100.00 130 98 98 5e-74 - PDB 1IP5 "A Chain A, G105a Human Lysozyme" 100.00 130 98 98 5e-74 - PDB 1IP6 "A Chain A, G127a Human Lysozyme" 100.00 130 98 98 5e-74 - PDB 1IP7 "A Chain A, G129a Human Lysozyme" 100.00 130 98 98 5e-74 - PDB 1JKA "Human Lysozyme Mutant With Glu 35 Replaced ByAsp" 100.00 130 98 99 2e-74 - PDB 1JKB "Human Lysozyme Mutant With Glu 35 Replaced ByAla" 100.00 130 98 98 5e-74 - PDB 1JKC "Human Lysozyme Mutant With Trp 109 ReplacedBy Phe" 100.00 130 98 99 10e-74 - PDB 1JKD "Human Lysozyme Mutant With Trp 109 ReplacedBy Ala" 100.00 130 98 98 4e-73 - PDB 1LAA "Lysozyme (E.C.3.2.1.17) Mutant With Asp 53Replaced By Glu (D53E)" 100.00 130 98 99 3e-74 - PDB 1LHH "Lysozyme (E.C.3.2.1.17) Mutant With Val 110Replaced By Pro (V110p)" 100.00 130 98 98 5e-74 - PDB 1LHI "Lysozyme (E.C.3.2.1.17) Mutant With Pro 71Replaced By Gly (P71g)" 100.00 130 98 98 10e-74 - PDB 1LHJ "Lysozyme (E.C.3.2.1.17) Mutant With Pro 103Replaced By Gly (P103g)" 100.00 130 98 98 10e-74 - PDB 1LHK "Lysozyme (E.C.3.2.1.17) Mutant With Asp 91Replaced By Pro (D91p)" 100.00 130 98 98 6e-74 - PDB 1LHL "Lysozyme (E.C.3.2.1.17) Mutant With Ala 47Replaced By Proline (A47p)" 100.00 130 98 98 3e-74 - PDB 1LOZ "Amyloidogenic Variant (I56t) Variant Of HumanLysozyme" 100.00 130 98 98 3e-74 - PDB 1LZ4 "Lysozyme (E.C.3.2.1.17) Mutant With Cys 77Replaced By Ala (C77a)" 100.00 130 98 98 10e-74 - PDB 1OUA "Contribution Of Hydrophobic Residues To TheStability Of Human Lysozyme: X-Ray Structure Of The I56tMutant" 100.00 130 98 98 3e-74 - PDB 1OUB "Contribution Of Hydrophobic Residues To TheStability Of Human Lysozyme: X-Ray Structure Of TheV100a Mutant" 100.00 130 98 98 3e-74 - PDB 1OUC "Contribution Of Hydrophobic Residues To TheStability Of Human Lysozyme: X-Ray Structure Of TheV110a Mutant" 100.00 130 98 98 3e-74 - PDB 1OUD "Contribution Of Hydrophobic Residues To TheStability Of Human Lysozyme: X-Ray Structure Of TheV121a Mutant" 100.00 130 98 98 3e-74 - PDB 1OUE "Contribution Of Hydrophobic Residues To TheStability Of Human Lysozyme: X-Ray Structure Of TheV125a Mutant" 100.00 130 98 98 3e-74 - PDB 1OUG "Contribution Of Hydrophobic Residues To TheStability Of Human Lysozyme: X-Ray Structure Of The V2aMutant" 100.00 130 98 98 3e-74 - PDB 1OUH "Contribution Of Hydrophobic Residues To TheStability Of Human Lysozyme: X-Ray Structure Of The V74aMutant" 100.00 130 98 98 3e-74 - PDB 1OUI "Contribution Of Hydrophobic Residues To TheStability Of Human Lysozyme: X-Ray Structure Of The V93aMutant" 100.00 130 98 98 3e-74 - PDB 1OUJ "Contribution Of Hydrophobic Residues To TheStability Of Human Lysozyme: X-Ray Structure Of The V99aMutant" 100.00 130 98 98 3e-74 - PDB 1TAY "Lysozyme (E.C.3.2.1.17) Mutant With Tyr 63Replaced By Ala (Y63A)" 100.00 130 98 98 10e-74 - PDB 1TBY "Lysozyme (E.C.3.2.1.17) Mutant With Tyr 63Replaced By Leu (Y63L)" 100.00 130 98 98 8e-74 - PDB 1TCY "Lysozyme (E.C.3.2.1.17) Mutant With Tyr 63Replaced By Phe (Y63F)" 100.00 130 98 99 3e-74 - PDB 1TDY "Lysozyme (E.C.3.2.1.17) Mutant With Tyr 63Replaced By Trp (Y63W)" 100.00 130 98 99 3e-74 - PDB 1UBZ "A Chain A, Crystal Structure Of Glu102-MutantHuman Lysozyme Doubly Labeled With 2',3'-EpoxypropylBeta-Glycoside Of N- Acetyllactosamine" 100.00 130 98 99 3e-74 - PDB 1WQM "Contribution Of Hydrogen Bonds To TheConformational Stability Of Human Lysozyme" 100.00 130 98 99 3e-74 - PDB 1WQN "Contribution Of Hydrogen Bonds To TheConformational Stability Of Human Lysozyme" 100.00 130 98 99 3e-74 - PDB 1WQO "Contribution Of Hydrogen Bonds To TheConformational Stability Of Human Lysozyme" 100.00 130 98 99 3e-74 - PDB 1WQP "Contribution Of Hydrogen Bonds To TheConformational Stability Of Human Lysozyme" 100.00 130 98 99 3e-74 - PDB 1WQQ "Contribution Of Hydrogen Bonds To TheConformational Stability Of Human Lysozyme" 100.00 130 98 99 3e-74 - PDB 1WQR "Contribution Of Hydrogen Bonds To TheConformational Stability Of Human Lysozyme" 100.00 130 98 99 3e-74 - PDB 1YAM "Mol_id: 1; Molecule: Lysozyme; Chain: Null;Ec: 3.2.1.17; Engineered: Yes; Mutation: I106v" 100.00 130 98 99 10e-75 - PDB 1YAN "Mol_id: 1; Molecule: Lysozyme; Chain: Null;Ec: 3.2.1.17; Engineered: Yes; Mutation: I23v" 100.00 130 98 99 10e-75 - PDB 1YAO "Mol_id: 1; Molecule: Lysozyme; Chain: Null;Ec: 3.2.1.17; Engineered: Yes; Mutation: I56v" 100.00 130 98 99 10e-75 - PDB 1YAP "Mol_id: 1; Molecule: Lysozyme; Chain: Null;Ec: 3.2.1.17; Engineered: Yes; Mutation: I59v" 100.00 130 98 99 10e-75 - PDB 1YAQ "Mol_id: 1; Molecule: Lysozyme; Chain: Null;Ec: 3.2.1.17; Engineered: Yes; Mutation: I89v" 100.00 130 98 99 10e-75 - PDB 207L "A Chain A, Mutant Human Lysozyme C77a" 100.00 130 98 98 10e-74 - PDB 208L "A Chain A, Mutant Human Lysozyme C77a" 100.00 130 98 98 10e-74 - PDB 2HEA "Contribution Of Water Molecules In TheInterior Of A Protein To The Conformational Stability" 100.00 130 98 98 3e-74 - PDB 2HEB "Contribution Of Water Molecules In TheInterior Of A Protein To The Conformational Stability" 100.00 130 98 98 3e-74 - PDB 2HEC "Contribution Of Water Molecules In TheInterior Of A Protein To The Conformational Stability" 100.00 130 98 98 3e-74 - PDB 2HED "Contribution Of Water Molecules In TheInterior Of A Protein To The Conformational Stability" 100.00 130 98 98 3e-74 - PDB 2HEE "Contribution Of Water Molecules In TheInterior Of A Protein To The Conformational Stability" 100.00 130 98 98 8e-74 - PDB 2HEF "Contribution Of Water Molecules In TheInterior Of A Protein To The Conformational Stability" 100.00 130 98 98 3e-74 - PDB 2MEA "A Chain A, Changes In Conformational StabilityOf A Series Of Mutant Human Lysozymes At ConstantPositions" 100.00 130 98 98 3e-74 - PDB 2MEB "Changes In Conformational Stability Of ASeries Of Mutant Human Lysozymes At Constant Positions" 100.00 130 98 99 2e-74 - PDB 2MEC "A Chain A, Changes In Conformational StabilityOf A Series Of Mutant Human Lysozymes At ConstantPositions" 100.00 130 98 99 2e-74 - PDB 2MED "Contribution Of Hydrophobic Effect To TheConformational Stability Of Human Lysozyme" 100.00 130 98 98 3e-74 - PDB 2MEE "Contribution Of Hydrophobic Effect To TheConformational Stability Of Human Lysozyme" 100.00 130 98 99 2e-74 - PDB 2MEF "Contribution Of Hydrophobic Effect To TheConformational Stability Of Human Lysozyme" 100.00 130 98 99 2e-74 - PDB 2MEG "Changes In Conformational Stability Of ASeries Of Mutant Human Lysozymes At Constant Positions" 100.00 130 98 98 5e-74 - PDB 2MEH "Contribution Of Hydrophobic Effect To TheConformational Stability Of Human Lysozyme" 100.00 130 98 98 3e-74 - PDB 2MEI "Contribution Of Hydrophobic Effect To TheConformational Stability Of Human Lysozyme" 100.00 130 98 98 3e-74 - PDB 1BB4 "A Chain A, Human Lysozyme Double Mutant A96l,W109h" 100.00 130 98 98 1e-72 - PDB 1LHM "Lysozyme (E.C.3.2.1.17) (Mutant With Cys 77Replaced By Ala And Cys 95 Replaced By Ala) (C77A,C95A)" 100.00 130 98 98 1e-72 - PDB 1QSW "A Chain A, Crystal Structure Analysis Of AHuman Lysozyme Mutant W64c C65a" 100.00 130 98 98 3e-72 - PDB 2BQA "Contribution Of Hydrophobic Effect To TheConformational Stability Of Human Lysozyme" 100.00 130 98 98 1e-72 - PDB 2BQK "Contribution Of Hydrophobic Effect To TheConformational Stability Of Human Lysozyme" 100.00 130 98 98 3e-72 - PDB 2LHM "Lysozyme (E.C.3.2.1.17) (Apo) (Mutant With Gln86 Replaced B Asp And Ala 92 Replaced By Asp)(Q86D,A92D)" 100.00 130 98 98 2e-73 - PDB 3LHM "Lysozyme (E.C.3.2.1.17) (Holo) (Mutant WithGln 86 Replaced By Asp And Ala 92 Replaced By Asp)(Q86D,A92D)" 100.00 130 98 98 2e-73 - PDB 1C46 "A Chain A, Mutant Human Lysozyme With ForeignN-Terminal Residues" 99.24 131 99 99 9e-75 - PDB 1C7P "A Chain A, Crystal Structure Of Mutant HumanLysozyme With Four Extra Residues (Eaea) At TheN-Terminal" 97.01 134 99 99 9e-75 - PDB 1IOC "A Chain A, Crystal Structure Of Mutant HumanLysozyme, Eaea-I56t" 97.01 134 98 98 3e-74 - DBJ BAA00314.1 "lysozyme [synthetic construct]" 99.24 131 98 98 8e-74 - EMBL CAA32175.1 "lysozyme [Homo sapiens]" 100.00 130 99 99 9e-75 - EMBL CAA53144.1 "lysozyme [synthetic construct]" 99.24 131 99 99 9e-75 - GenBank AAA59535.1 "lysozyme precursor (EC 3.2.1.17)" 87.84 148 99 99 9e-75 - GenBank AAA59536.1 "lysozyme precursor (EC 3.2.1.17)" 87.84 148 99 99 9e-75 - GenBank AAB41205.1 "lysozyme c precursor [Gorilla gorilla]" 87.84 148 99 99 9e-75 - GenBank AAB41209.1 "lysozyme c precursor [Pan troglodytes]" 87.84 148 99 99 9e-75 - GenBank AAB41214.1 "lysozyme c precursor [Pan paniscus]" 87.84 148 99 99 9e-75 - PIR LZHU "lysozyme (EC 3.2.1.17) c precursor [validated]- human" 87.84 148 99 99 9e-75 - REF NP_000230.1 "lysozyme precursor [Homo sapiens]" 87.84 148 99 99 9e-75 - SWISS-PROT P61626 "LYC_HUMAN Lysozyme C precursor(1,4-beta-N-acetylmuramidase C)" 87.84 148 99 99 9e-75 - SWISS-PROT P61628 "LYC_PANTR Lysozyme C precursor(1,4-beta-N-acetylmuramidase C)" 87.84 148 99 99 9e-75 - SWISS-PROT P79179 "LYC_GORGO Lysozyme C precursor(1,4-beta-N-acetylmuramidase C)" 87.84 148 99 99 9e-75 - SWISS-PROT P79239 "LYC_PONPY Lysozyme C precursor(1,4-beta-N-acetylmuramidase C)" 87.84 148 98 98 3e-74 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $lysozyme_D67H Human 9606 Eukaryota Metazoa Homo sapien - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $lysozyme_D67H 'recombinant technology' "A. niger" Aspergillus niger . . - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Concentration_min_value - _Concentration_max_value - _Isotopic_labeling - - $lysozyme_D67H . mM 0.8 1.2 . - HCl . mM . . . - H2O 100 % . . . - - stop_ - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -3D 1H-1H-15N NOESY -2D 1H-15N HSQC -COSY -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_condition - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 5.0 0.2 n/a - temperature 310 1 K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - TSP H 1 methyl ppm 0.0 internal direct cylindrical internal parallel 1.0 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_lysozyme_D67H - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample - - stop_ - - _Sample_conditions_label $condition - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name "lysozyme D67H" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 2 VAL H H 8.90 . . - 2 2 VAL N N 126.86 . . - 3 3 PHE H H 8.91 . . - 4 3 PHE N N 127.26 . . - 5 4 GLU H H 8.44 . . - 6 4 GLU N N 120.99 . . - 7 5 ARG H H 8.53 . . - 8 5 ARG N N 125.51 . . - 9 6 CYS H H 8.90 . . - 10 6 CYS N N 114.58 . . - 11 7 GLU H H 8.20 . . - 12 7 GLU N N 124.15 . . - 13 8 LEU H H 8.59 . . - 14 8 LEU N N 121.48 . . - 15 9 ALA H H 8.44 . . - 16 9 ALA N N 122.66 . . - 17 10 ARG H H 8.46 . . - 18 10 ARG N N 114.63 . . - 19 11 THR H H 7.86 . . - 20 11 THR N N 118.22 . . - 21 12 LEU H H 8.86 . . - 22 12 LEU N N 118.66 . . - 23 13 LYS H H 8.24 . . - 24 13 LYS N N 119.00 . . - 25 14 ARG H H 7.99 . . - 26 14 ARG N N 121.15 . . - 27 15 LEU H H 7.55 . . - 28 15 LEU N N 116.54 . . - 29 16 GLY H H 7.60 . . - 30 16 GLY N N 130.96 . . - 31 17 MET H H 7.47 . . - 32 17 MET N N 113.71 . . - 33 18 ASP H H 9.00 . . - 34 18 ASP N N 118.11 . . - 35 19 GLY H H 9.09 . . - 36 19 GLY N N 118.97 . . - 37 20 TYR H H 7.96 . . - 38 20 TYR N N 125.91 . . - 39 21 ARG H H 8.94 . . - 40 21 ARG N N 125.45 . . - 41 22 GLY H H 7.88 . . - 42 22 GLY N N 127.75 . . - 43 23 ILE H H 7.80 . . - 44 23 ILE N N 124.01 . . - 45 24 SER H H 8.80 . . - 46 24 SER N N 122.52 . . - 47 25 LEU H H 8.93 . . - 48 25 LEU N N 121.49 . . - 49 26 ALA H H 8.86 . . - 50 26 ALA N N 118.11 . . - 51 27 ASN H H 7.79 . . - 52 27 ASN N N 116.48 . . - 53 28 TRP H H 7.86 . . - 54 28 TRP N N 119.61 . . - 55 29 MET H H 8.43 . . - 56 29 MET N N 115.97 . . - 57 30 CYS H H 8.05 . . - 58 30 CYS N N 119.35 . . - 59 31 LEU H H 8.12 . . - 60 31 LEU N N 118.18 . . - 61 32 ALA H H 8.43 . . - 62 32 ALA N N 118.65 . . - 63 33 LYS H H 8.70 . . - 64 33 LYS N N 119.30 . . - 65 34 TRP H H 7.74 . . - 66 34 TRP N N 117.52 . . - 67 35 GLU H H 8.76 . . - 68 35 GLU N N 116.08 . . - 69 36 SER H H 7.91 . . - 70 36 SER N N 107.55 . . - 71 37 GLY H H 8.12 . . - 72 37 GLY N N 115.40 . . - 73 38 TYR H H 7.45 . . - 74 38 TYR N N 108.28 . . - 75 39 ASN H H 7.16 . . - 76 39 ASN N N 116.89 . . - 77 40 THR H H 9.24 . . - 78 40 THR N N 114.90 . . - 79 41 ARG H H 7.65 . . - 80 41 ARG N N 114.30 . . - 81 42 ALA H H 6.83 . . - 82 42 ALA N N 122.32 . . - 83 43 THR H H 8.21 . . - 84 43 THR N N 113.09 . . - 85 44 ASN H H 8.18 . . - 86 44 ASN N N 119.03 . . - 87 45 TYR H H 8.85 . . - 88 45 TYR N N 126.79 . . - 89 46 ASN H H 8.71 . . - 90 46 ASN N N 127.10 . . - 91 47 ALA H H 8.54 . . - 92 47 ALA N N 125.19 . . - 93 48 GLY H H 8.60 . . - 94 48 GLY N N 128.82 . . - 95 49 ASP H H 7.21 . . - 96 49 ASP N N 116.00 . . - 97 50 ARG H H 8.04 . . - 98 50 ARG N N 115.50 . . - 99 51 SER H H 8.16 . . - 100 51 SER N N 116.12 . . - 101 52 THR H H 8.55 . . - 102 52 THR N N 114.83 . . - 103 53 ASP H H 9.02 . . - 104 53 ASP N N 124.61 . . - 105 54 TYR H H 9.25 . . - 106 54 TYR N N 117.95 . . - 107 55 GLY H H 9.03 . . - 108 55 GLY N N 111.87 . . - 109 56 ILE H H 9.30 . . - 110 56 ILE N N 121.30 . . - 111 57 PHE H H 8.27 . . - 112 57 PHE N N 114.93 . . - 113 58 GLN H H 7.88 . . - 114 58 GLN N N 113.06 . . - 115 59 ILE H H 7.84 . . - 116 59 ILE N N 121.62 . . - 117 60 ASN H H 8.78 . . - 118 60 ASN N N 128.10 . . - 119 61 SER H H 9.07 . . - 120 61 SER N N 116.61 . . - 121 62 ARG H H 8.67 . . - 122 62 ARG N N 120.03 . . - 123 63 TYR H H 7.36 . . - 124 63 TYR N N 114.20 . . - 125 64 TRP H H 6.72 . . - 126 64 TRP N N 112.11 . . - 127 65 CYS H H 7.53 . . - 128 65 CYS N N 109.22 . . - 129 66 ASN H H 8.72 . . - 131 68 GLY H H 8.40 . . - 133 70 THR H H 8.28 . . - 135 72 GLY H H 8.63 . . - 136 72 GLY N N 108.90 . . - 137 73 ALA H H 7.65 . . - 138 73 ALA N N 123.01 . . - 139 74 VAL H H 8.03 . . - 140 74 VAL N N 123.61 . . - 141 75 ASN H H 8.80 . . - 142 75 ASN N N 115.12 . . - 143 76 ALA H H 8.67 . . - 144 76 ALA N N 120.03 . . - 145 77 CYS H H 9.01 . . - 146 77 CYS N N 110.11 . . - 147 78 HIS H H 8.00 . . - 148 78 HIS N N 117.91 . . - 149 79 LEU H H 9.09 . . - 150 79 LEU N N 118.06 . . - 151 80 SER H H 8.68 . . - 152 80 SER N N 116.49 . . - 153 81 CYS H H 8.72 . . - 154 81 CYS N N 125.21 . . - 155 82 SER H H 8.32 . . - 156 82 SER N N 112.49 . . - 157 83 ALA H H 8.01 . . - 158 83 ALA N N 125.87 . . - 159 84 LEU H H 7.88 . . - 160 84 LEU N N 115.40 . . - 161 85 LEU H H 7.24 . . - 162 85 LEU N N 116.50 . . - 163 86 GLN H H 6.82 . . - 164 86 GLN N N 116.14 . . - 165 87 ASP H H 8.70 . . - 166 87 ASP N N 119.66 . . - 167 88 ASN H H 7.46 . . - 168 88 ASN N N 113.90 . . - 169 89 ILE H H 8.19 . . - 170 89 ILE N N 117.84 . . - 171 90 ALA H H 8.14 . . - 172 90 ALA N N 125.36 . . - 173 91 ASP H H 9.00 . . - 174 91 ASP N N 118.24 . . - 175 92 ALA H H 7.78 . . - 176 92 ALA N N 122.34 . . - 177 93 VAL H H 8.72 . . - 178 93 VAL N N 117.79 . . - 179 94 ALA H H 8.06 . . - 180 94 ALA N N 121.26 . . - 181 95 CYS H H 8.43 . . - 182 95 CYS N N 115.97 . . - 183 96 ALA H H 8.88 . . - 184 96 ALA N N 123.99 . . - 185 97 LYS H H 7.99 . . - 186 97 LYS N N 113.84 . . - 187 98 ARG H H 7.26 . . - 188 98 ARG N N 118.07 . . - 189 99 VAL H H 8.48 . . - 190 99 VAL N N 123.17 . . - 191 100 VAL H H 7.65 . . - 192 100 VAL N N 108.69 . . - 193 101 ARG H H 7.62 . . - 194 101 ARG N N 118.81 . . - 195 102 ASP H H 7.45 . . - 197 104 GLN H H 8.55 . . - 198 104 GLN N N 113.28 . . - 199 105 GLY H H 8.15 . . - 200 105 GLY N N 108.32 . . - 201 106 ILE H H 8.50 . . - 202 106 ILE N N 126.07 . . - 203 107 ARG H H 7.36 . . - 204 107 ARG N N 116.29 . . - 205 108 ALA H H 7.28 . . - 206 108 ALA N N 119.77 . . - 207 109 TRP H H 7.53 . . - 208 109 TRP N N 115.88 . . - 209 110 VAL H H 8.89 . . - 210 110 VAL N N 127.97 . . - 211 111 ALA H H 8.74 . . - 212 111 ALA N N 119.24 . . - 213 112 TRP H H 7.39 . . - 214 112 TRP N N 114.28 . . - 215 113 ARG H H 7.82 . . - 216 113 ARG N N 118.69 . . - 217 114 ASN H H 7.93 . . - 218 114 ASN N N 112.62 . . - 219 115 ARG H H 7.84 . . - 220 115 ARG N N 113.53 . . - 221 116 CYS H H 7.36 . . - 222 116 CYS N N 114.20 . . - 223 117 GLN H H 6.70 . . - 224 117 GLN N N 120.43 . . - 225 118 ASN H H 9.12 . . - 226 118 ASN N N 119.26 . . - 227 119 ARG H H 7.48 . . - 228 119 ARG N N 116.03 . . - 229 120 ASP H H 8.47 . . - 230 120 ASP N N 118.92 . . - 231 121 VAL H H 8.53 . . - 232 121 VAL N N 118.40 . . - 233 122 ARG H H 8.32 . . - 234 122 ARG N N 122.62 . . - 235 123 GLN H H 8.77 . . - 236 123 GLN N N 115.37 . . - 237 124 TYR H H 7.61 . . - 238 124 TYR N N 116.16 . . - 239 125 VAL H H 7.32 . . - 240 125 VAL N N 129.11 . . - 241 126 GLN H H 7.41 . . - 242 126 GLN N N 124.02 . . - 243 127 GLY H H 9.18 . . - 244 127 GLY N N 112.92 . . - 245 128 CYS H H 7.68 . . - 246 128 CYS N N 113.76 . . - 247 129 GLY H H 8.91 . . - 248 129 GLY N N 111.10 . . - 249 130 VAL H H 7.47 . . - - stop_ - -save_ - diff --git a/train_model/shifts/bmr5158.str.corr b/train_model/shifts/bmr5158.str.corr deleted file mode 100644 index b67180e..0000000 --- a/train_model/shifts/bmr5158.str.corr +++ /dev/null @@ -1,1153 +0,0 @@ -data_5158 - -#Corrected using PDB structure: 109M_ -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 51 T CA 64.01 58.90 -# -#After reference correction, the following residues still -#have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -#153 G C 179.21 174.03 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A 1.21 N/A 1.09 -0.92 0.00 -# -#bmr5158.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr5158.str file): -#HA CA CB CO N HN -#N/A +1.21 N/A +1.09 -0.92 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A +/-0.16 N/A +/-0.13 +/-0.28 +/-0.04 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A 0.946 N/A 0.736 0.848 0.454 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A 0.959 N/A 0.755 1.631 0.226 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Conformational and Dynamic Characterization of the Molten Globule state of an -Apomyoglobin Mutant with an altered Folding Pathway -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Cavagnero Silvia . . - 2 Nishimura Chiaki . . - 3 Schwarzinger Stephan . . - 4 Dyson Jane . . - 5 Wright Peter E. . - - stop_ - - _BMRB_accession_number 5158 - _BMRB_flat_file_name bmr5158.str - _Entry_type new - _Submission_date 2001-09-25 - _Accession_date 2001-09-25 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 137 - '15N chemical shifts' 137 - '13C chemical shifts' 287 - - stop_ - - loop_ - _Related_BMRB_accession_number - _Relationship - - 4695 "myoglobin H64F mutant" - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Conformational and Dynamic Characterization of the Molten Globule State of an -Apomyoglobin Mutant with an Altered Folding Pathway -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code 21581530 - _PubMed_ID 11724558 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Cavagnero Silvia . . - 2 Nishimura Chiaki . . - 3 Schwarzinger Stephan . . - 4 Dyson H. Jane . - 5 Wright Peter E. . - - stop_ - - _Journal_abbreviation Biochemistry - _Journal_volume 40 - _Journal_issue 48 - _Page_first 14459 - _Page_last 14467 - _Year 2001 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_apoMb(GG) - _Saveframe_category molecular_system - - _Mol_system_name "apomyoglobin N132G,E136G mutant" - _Abbreviation_common apoMb(GG) - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - "apoMb GG mutant" $apoMb - - stop_ - - _System_physical_state "molten globule" - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'not present' - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_apoMb - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common apomyoglobin - _Name_variant N132G,E136G - _Abbreviation_common apoMb - _Mol_thiol_state 'not present' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 153 - _Mol_residue_sequence -; -VLSEGEWQLVLHVWAKVEAD -VAGHGQDILIRLFKSHPETL -EKFDRFKHLKTEAEMKASED -LKKHGVTVLTALGAILKKKG -HHEAELKPLAQSHATKHKIP -IKYLEFISEAIIHVLHSRHP -GDFGADAQGAMGKALGLFRK -DIAAKYKELGYQG -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 VAL 2 LEU 3 SER 4 GLU 5 GLY - 6 GLU 7 TRP 8 GLN 9 LEU 10 VAL - 11 LEU 12 HIS 13 VAL 14 TRP 15 ALA - 16 LYS 17 VAL 18 GLU 19 ALA 20 ASP - 21 VAL 22 ALA 23 GLY 24 HIS 25 GLY - 26 GLN 27 ASP 28 ILE 29 LEU 30 ILE - 31 ARG 32 LEU 33 PHE 34 LYS 35 SER - 36 HIS 37 PRO 38 GLU 39 THR 40 LEU - 41 GLU 42 LYS 43 PHE 44 ASP 45 ARG - 46 PHE 47 LYS 48 HIS 49 LEU 50 LYS - 51 THR 52 GLU 53 ALA 54 GLU 55 MET - 56 LYS 57 ALA 58 SER 59 GLU 60 ASP - 61 LEU 62 LYS 63 LYS 64 HIS 65 GLY - 66 VAL 67 THR 68 VAL 69 LEU 70 THR - 71 ALA 72 LEU 73 GLY 74 ALA 75 ILE - 76 LEU 77 LYS 78 LYS 79 LYS 80 GLY - 81 HIS 82 HIS 83 GLU 84 ALA 85 GLU - 86 LEU 87 LYS 88 PRO 89 LEU 90 ALA - 91 GLN 92 SER 93 HIS 94 ALA 95 THR - 96 LYS 97 HIS 98 LYS 99 ILE 100 PRO - 101 ILE 102 LYS 103 TYR 104 LEU 105 GLU - 106 PHE 107 ILE 108 SER 109 GLU 110 ALA - 111 ILE 112 ILE 113 HIS 114 VAL 115 LEU - 116 HIS 117 SER 118 ARG 119 HIS 120 PRO - 121 GLY 122 ASP 123 PHE 124 GLY 125 ALA - 126 ASP 127 ALA 128 GLN 129 GLY 130 ALA - 131 MET 132 GLY 133 LYS 134 ALA 135 LEU - 136 GLY 137 LEU 138 PHE 139 ARG 140 LYS - 141 ASP 142 ILE 143 ALA 144 ALA 145 LYS - 146 TYR 147 LYS 148 GLU 149 LEU 150 GLY - 151 TYR 152 GLN 153 GLY - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1A6G "Carbonmonoxy-Myoglobin, Atomic Resolution" 101.32 151 98 99 10e-81 - PDB 1A6K "Aquomet-Myoglobin, Atomic Resolution" 101.32 151 99 99 3e-81 - PDB 1A6M "Oxy-Myoglobin, Atomic Resolution" 101.32 151 99 99 3e-81 - PDB 1A6N "Deoxy-Myoglobin, Atomic Resolution" 101.32 151 99 99 3e-81 - PDB 104M "Sperm Whale Myoglobin N-Butyl Isocyanide AtPh 7.0" 100.00 153 99 99 2e-82 - PDB 105M "Sperm Whale Myoglobin N-Butyl Isocyanide AtPh 9.0" 100.00 153 99 99 2e-82 - PDB 1AJG "Carbonmonoxy Myoglobin At 40 K" 100.00 153 99 99 2e-82 - PDB 1AJH "Photoproduct Of Carbonmonoxy Myoglobin At 40K" 100.00 153 99 99 2e-82 - PDB 1BVC "Structure Of A Biliverdin ApomyoglobinComplex (Form D) At 118 K" 100.00 153 99 99 2e-82 - PDB 1BVD "Structure Of A Biliverdin ApomyoglobinComplex (Form B) At 98 K" 100.00 153 99 99 2e-82 - PDB 1BZ6 "A Chain A, Atomic Resolution Crystal StructureAquomet-Myoglobin From Sperm Whale At Room Temperature" 100.00 153 99 99 2e-82 - PDB 1BZP "A Chain A, Atomic Resolution Crystal StructureAnalysis Of Native Deoxy And Co Myoglobin From SpermWhale At Room Temperature" 100.00 153 99 99 2e-82 - PDB 1BZR "A Chain A, Atomic Resolution Crystal StructureAnalysis Of Native Deoxy And Co Myoglobin From SpermWhale At Room Temperature" 100.00 153 99 99 2e-82 - PDB 1CQ2 "A Chain A, Neutron Struture Of Fully DeuteratedSperm Whale Myoglobin At 2.0 Angstrom" 100.00 153 99 99 2e-82 - PDB 1DTM "A Chain A, Crystal Structure Of The Sperm-WhaleMyoglobin Mutant H93g Complexed With 4-Methylimidazole,Metaquo Form" 100.00 153 98 98 3e-81 - PDB 1DUK "A Chain A, Wild-Type Recombinant Sperm WhaleMetaquomyoglobin" 100.00 153 99 99 2e-82 - PDB 1DUO "A Chain A, Sperm Whale MetaquomyoglobinProximal Histidine Mutant H93g With 1-Methylimidazole AsProximal Ligand" 100.00 153 98 98 3e-81 - PDB 1EBC "A Chain A, Sperm Whale Met-Myoglobin:cyanideComplex" 100.00 153 99 99 2e-82 - PDB 1F6H "A Chain A, Combined Rietveld And StereochemicalRestraint Refinement Of A Protein" 100.00 153 99 99 2e-82 - PDB 1HJT "Sperm Whale Myoglobin (Ferrous, Nitric OxideBound)" 100.00 153 99 99 2e-82 - PDB 1IOP "Incorporation Of A Hemin With The ShortestAcid Side-Chains Into Myoglobin" 100.00 153 99 99 2e-82 - PDB 1JP6 "A Chain A, Sperm Whale Met-Myoglobin (RoomTemperature; Room Pressure)" 100.00 153 99 99 2e-82 - PDB 1JP8 "A Chain A, Sperm Whale Met-Myoglobin (RoomTemperature; High Pressure)" 100.00 153 99 99 2e-82 - PDB 1JP9 "A Chain A, Sperm Whale Met-Myoglobin (LowTemperature; High Pressure)" 100.00 153 99 99 2e-82 - PDB 1JPB "A Chain A, Sperm Whale Met-Myoglobin (LowTemperature; High Pressure)" 100.00 153 99 99 2e-82 - PDB 1L2K "A Chain A, Neutron Structure Determination OfSperm Whale Met- Myoglobin At 1.5a Resolution" 100.00 153 99 99 2e-82 - PDB 1MBC "Myoglobin (Fe II, Carbonmonoxy, 260 DegreesK)" 100.00 153 99 99 2e-82 - PDB 1MBD "Myoglobin (Deoxy, pH 8.4)" 100.00 153 99 99 2e-82 - PDB 1MBI "Myoglobin (Ferric) Complex With Imidazole" 100.00 153 99 99 2e-82 - PDB 1MBN "Myoglobin (Ferric Iron - Metmyoglobin)" 100.00 153 99 99 2e-82 - PDB 1MBO "Myoglobin (Oxy, pH 8.4)" 100.00 153 99 99 2e-82 - PDB 1MYF "Myoglobin (Fe Ii, Carbonmonoxy) (Nmr, 12Structures)" 100.00 153 99 99 2e-82 - PDB 1SPE "Sperm Whale Native Co Myoglobin At Ph 4.0,Temp 4c" 100.00 153 99 99 2e-82 - PDB 1SWM "Myoglobin (Ferric) Complexed With Azide" 100.00 153 99 99 2e-82 - PDB 1VXA "Native Sperm Whale Myoglobin" 100.00 153 99 99 2e-82 - PDB 1VXB "Native Sperm Whale Myoglobin" 100.00 153 99 99 2e-82 - PDB 1VXC "Native Sperm Whale Myoglobin" 100.00 153 99 99 2e-82 - PDB 1VXD "Native Sperm Whale Myoglobin" 100.00 153 99 99 2e-82 - PDB 1VXE "Native Sperm Whale Myoglobin" 100.00 153 99 99 2e-82 - PDB 1VXF "Native Sperm Whale Myoglobin" 100.00 153 99 99 2e-82 - PDB 1VXG "Native Sperm Whale Myoglobin" 100.00 153 99 99 2e-82 - PDB 1VXH "Native Sperm Whale Myoglobin" 100.00 153 99 99 2e-82 - PDB 1YOG "Cobalt Myoglobin (Deoxy)" 100.00 153 99 99 2e-82 - PDB 1YOH "Cobalt Myoglobin (Met)" 100.00 153 99 99 2e-82 - PDB 1YOI "Cobalt Myoglobin (Oxy)" 100.00 153 99 99 2e-82 - PDB 2CMM "Myoglobin (Cyano,Met) Reconstituted With Iron(Iii) Complexes Of Porphyrin" 100.00 153 99 99 2e-82 - PDB 2MB5 "Myoglobin (Carbonmonoxymyoglobin) (NeutronStudy)" 100.00 153 99 99 2e-82 - PDB 2MYA "Myoglobin (Ethyl Isocyanide, Ph 7.0)" 100.00 153 99 99 2e-82 - PDB 2MYB "Myoglobin (Methyl Isocyanide, Ph 7.0)" 100.00 153 99 99 2e-82 - PDB 2MYC "Myoglobin (N-Butyl Isocyanide, Ph 7.0)" 100.00 153 99 99 2e-82 - PDB 2MYD "Myoglobin (N-Propyl Isocyanide, Ph 7.0)" 100.00 153 99 99 2e-82 - PDB 2MYE "Myoglobin (Ethyl Isocyanide, Ph <<7.0)" 100.00 153 99 99 2e-82 - PDB 4MBN "Myoglobin (Met)" 100.00 153 99 99 2e-82 - PDB 5MBN "Myoglobin (Deoxy)" 100.00 153 99 99 2e-82 - PDB 109M "Sperm Whale Myoglobin D122n Ethyl IsocyanideAt Ph 9.0" 99.35 154 98 99 7e-82 - PDB 110M "Sperm Whale Myoglobin D122n Methyl IsocyanideAt Ph 9.0" 99.35 154 98 99 7e-82 - PDB 111M "Sperm Whale Myoglobin D122n N-ButylIsocyanide At Ph 9.0" 99.35 154 98 99 7e-82 - PDB 112M "Sperm Whale Myoglobin D122n N-PropylIsocyanide At Ph 9.0" 99.35 154 98 99 7e-82 - PDB 1ABS "Photolysed Carbonmonoxy-Myoglobin At 20 K" 99.35 154 98 99 7e-82 - PDB 1IRC "Cysteine Rich Intestinal Protein" 99.35 154 98 98 3e-81 - PDB 1J3F "A Chain A, Crystal Structure Of An ArtificialMetalloprotein:cr(Iii)(3, 3'-Me2-Salophen)APO-A71gMyoglobin" 99.35 154 98 98 5e-82 - PDB 1J52 "A Chain A, Recombinant Sperm Whale MyoglobinIn The Presence Of 7atm Xenon" 99.35 154 98 99 7e-82 - PDB 1JW8 "A Chain A, 1.3 Angstrom Resolution CrystalStructure Of P6 Form Of Myoglobin" 99.35 154 98 99 7e-82 - PDB 1TES "Oxygen Binding Muscle Protein" 99.35 154 98 99 7e-82 - PDB 1UFJ "A Chain A, Crystal Structure Of An ArtificialMetalloprotein:fe(Iii)(3, 3'-Me2-Salophen)APO-A71gMyoglobin" 99.35 154 98 98 5e-82 - PDB 1UFP "A Chain A, Crystal Structure Of An ArtificialMetalloprotein:fe(Iii)(3, 3'-Me2-Salophen)APO-Wild TypeMyoglobin" 99.35 154 99 99 2e-82 - PDB 2MBW "Recombinant Sperm Whale Myoglobin (Met)" 99.35 154 98 99 7e-82 - PDB 2MGK "Myoglobin (Carbonmonoxy) Mutant With InitiatorMet And Asp 122 Replaced By Asn (Met,D122n)" 99.35 154 98 99 7e-82 - PDB 2MGL "Myoglobin (Deoxy) Mutant With Initiator MetAnd Asp 122 Replaced By Asn (Met,D122n)" 99.35 154 98 99 7e-82 - PDB 2MGM "Myoglobin (Oxy) Mutant With Initiator Met AndAsp 122 Replaced By Asn (Met,D122n)" 99.35 154 98 99 7e-82 - GenBank AAA72199.1 "synthetic myoglobin" 99.35 154 98 99 7e-82 - PIR MYWHP "myoglobin [validated] - sperm whale" 100.00 153 99 99 2e-82 - PRF 742482A myoglobin 100.00 153 98 99 7e-82 - SWISS-PROT P02185 "MYG_PHYCA Myoglobin" 100.00 153 99 99 2e-82 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $apoMb "sperm whale" 9755 Eukaryota Metazoa Physeter catodon - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $apoMb 'recombinant technology' . . . . . - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Concentration_min_value - _Concentration_max_value - _Isotopic_labeling - - $apoMb 0.3 mM 0.2 0.4 "[U-13C; U-15N]" - ethanol 10 % . . "[U-2H]" - H2O 90 % . . . - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_NMRPipe - _Saveframe_category software - - _Name NMRPipe - -save_ - - -save_NMRView - _Saveframe_category software - - _Name NMRView - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DMX - _Field_strength 750 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -HNCA -HN(CO)CA -HNCO -(HCA)CO(CA)NH -CBCA(CO)NH -HNCACB -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_cond1 - _Saveframe_category sample_conditions - - _Details -; -Deuterated ethanol was added to a total concentration of 10% v/v in order to -prevent aggregation during the NMR experiments (see Eliezer et al., 2000). -; - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 4.1 0.1 n/a - temperature 323 1 K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - H2O H 1 protons ppm 4.50 internal direct cylindrical internal parallel 1.0 - DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 - DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_shift_set_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $cond1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name "apoMb GG mutant" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 VAL CA C 63.61 0.05 . - 2 1 VAL C C 176.21 0.05 . - 3 2 LEU H H 8.15 0.02 . - 4 2 LEU N N 124.58 0.05 . - 5 2 LEU CA C 55.91 0.05 . - 6 2 LEU C C 177.80 0.05 . - 7 3 SER H H 8.34 0.02 . - 8 3 SER N N 115.98 0.05 . - 9 3 SER CA C 59.11 0.05 . - 10 3 SER C C 175.93 0.05 . - 11 4 GLU H H 8.69 0.02 . - 12 4 GLU N N 121.08 0.05 . - 13 4 GLU CA C 60.01 0.05 . - 14 4 GLU C C 179.17 0.05 . - 15 5 GLY H H 8.46 0.02 . - 16 5 GLY N N 106.08 0.05 . - 17 5 GLY CA C 47.71 0.05 . - 18 5 GLY C C 177.09 0.05 . - 19 6 GLU H H 7.90 0.02 . - 20 6 GLU N N 120.38 0.05 . - 21 6 GLU CA C 59.81 0.05 . - 22 6 GLU C C 178.89 0.05 . - 23 7 TRP CA C 60.81 0.05 . - 24 7 TRP C C 178.49 0.05 . - 25 8 GLN H H 8.03 0.02 . - 26 8 GLN N N 115.58 0.05 . - 27 8 GLN CA C 60.01 0.05 . - 28 8 GLN C C 179.09 0.05 . - 29 9 LEU H H 7.51 0.02 . - 30 9 LEU N N 119.08 0.05 . - 31 9 LEU CA C 59.11 0.05 . - 32 9 LEU C C 179.74 0.05 . - 33 10 VAL H H 7.84 0.02 . - 34 10 VAL N N 117.88 0.05 . - 35 10 VAL CA C 67.31 0.05 . - 36 11 LEU H H 8.00 0.02 . - 37 11 LEU N N 118.08 0.05 . - 38 11 LEU CA C 58.71 0.05 . - 39 11 LEU C C 179.94 0.05 . - 40 12 HIS H H 7.92 0.02 . - 41 12 HIS N N 115.38 0.05 . - 42 12 HIS CA C 59.21 0.05 . - 43 12 HIS C C 177.45 0.05 . - 44 13 VAL H H 8.00 0.02 . - 45 13 VAL N N 118.08 0.05 . - 46 13 VAL CA C 66.41 0.05 . - 47 13 VAL C C 178.19 0.05 . - 48 14 TRP H H 8.33 0.02 . - 49 14 TRP N N 120.28 0.05 . - 50 14 TRP CA C 60.51 0.05 . - 51 14 TRP C C 179.09 0.05 . - 52 15 ALA H H 7.95 0.02 . - 53 15 ALA N N 119.08 0.05 . - 54 15 ALA CA C 55.31 0.05 . - 55 15 ALA C C 179.91 0.05 . - 56 16 LYS H H 7.57 0.02 . - 57 16 LYS N N 116.18 0.05 . - 58 16 LYS CA C 58.81 0.05 . - 59 16 LYS C C 178.59 0.05 . - 60 17 VAL H H 7.80 0.02 . - 61 17 VAL N N 117.18 0.05 . - 62 17 VAL CA C 65.21 0.05 . - 63 17 VAL C C 177.99 0.05 . - 64 18 GLU H H 8.06 0.02 . - 65 18 GLU N N 119.38 0.05 . - 66 18 GLU CA C 58.61 0.05 . - 67 18 GLU C C 177.63 0.05 . - 68 19 ALA H H 7.72 0.02 . - 69 19 ALA N N 120.68 0.05 . - 70 19 ALA CA C 54.51 0.05 . - 71 19 ALA C C 179.07 0.05 . - 72 20 ASP H H 7.95 0.02 . - 73 20 ASP N N 116.98 0.05 . - 74 20 ASP CA C 55.91 0.05 . - 75 20 ASP C C 177.80 0.05 . - 76 21 VAL H H 7.81 0.02 . - 77 21 VAL N N 117.78 0.05 . - 78 21 VAL CA C 64.51 0.05 . - 79 21 VAL C C 177.46 0.05 . - 80 22 ALA H H 8.05 0.02 . - 81 22 ALA N N 123.18 0.05 . - 82 22 ALA CA C 54.31 0.05 . - 83 22 ALA C C 179.44 0.05 . - 84 23 GLY H H 8.07 0.02 . - 85 23 GLY N N 105.48 0.05 . - 86 23 GLY CA C 46.91 0.05 . - 87 23 GLY C C 175.66 0.05 . - 88 24 HIS H H 8.21 0.02 . - 89 24 HIS N N 116.28 0.05 . - 90 24 HIS CA C 57.01 0.05 . - 91 24 HIS C C 176.24 0.05 . - 92 25 GLY H H 8.50 0.02 . - 93 25 GLY N N 107.78 0.05 . - 94 25 GLY CA C 47.41 0.05 . - 95 25 GLY C C 175.72 0.05 . - 96 26 GLN H H 8.28 0.02 . - 97 26 GLN N N 118.38 0.05 . - 98 26 GLN CA C 58.91 0.05 . - 99 26 GLN C C 177.53 0.05 . - 100 27 ASP H H 8.24 0.02 . - 101 27 ASP N N 118.18 0.05 . - 102 27 ASP CA C 57.31 0.05 . - 103 27 ASP C C 178.63 0.05 . - 104 28 ILE H H 7.72 0.02 . - 105 28 ILE N N 118.18 0.05 . - 106 28 ILE CA C 64.61 0.05 . - 107 28 ILE C C 178.01 0.05 . - 108 29 LEU H H 7.66 0.02 . - 109 29 LEU N N 119.68 0.05 . - 110 29 LEU CA C 58.71 0.05 . - 111 29 LEU C C 179.20 0.05 . - 112 30 ILE H H 7.72 0.02 . - 113 30 ILE N N 116.58 0.05 . - 114 30 ILE CA C 65.21 0.05 . - 115 30 ILE C C 178.74 0.05 . - 116 31 ARG H H 7.62 0.02 . - 117 31 ARG N N 117.98 0.05 . - 118 31 ARG CA C 60.01 0.05 . - 119 31 ARG C C 179.54 0.05 . - 120 32 LEU H H 7.85 0.02 . - 121 32 LEU N N 119.18 0.05 . - 122 32 LEU CA C 58.41 0.05 . - 123 32 LEU C C 179.38 0.05 . - 124 33 PHE H H 7.98 0.02 . - 125 33 PHE N N 116.38 0.05 . - 126 33 PHE CA C 60.01 0.05 . - 127 33 PHE C C 177.81 0.05 . - 128 34 LYS H H 7.86 0.02 . - 129 34 LYS N N 117.38 0.05 . - 130 34 LYS CA C 59.21 0.05 . - 131 34 LYS C C 178.23 0.05 . - 132 35 SER H H 7.81 0.02 . - 133 35 SER N N 111.88 0.05 . - 134 35 SER CA C 60.41 0.05 . - 135 35 SER C C 174.21 0.05 . - 136 36 HIS H H 8.10 0.02 . - 137 36 HIS N N 117.58 0.05 . - 138 36 HIS CA C 55.11 0.05 . - 139 36 HIS C C 173.64 0.05 . - 140 37 PRO CA C 66.01 0.05 . - 141 37 PRO C C 178.70 0.05 . - 142 38 GLU H H 9.38 0.02 . - 143 38 GLU N N 119.58 0.05 . - 144 38 GLU CA C 59.31 0.05 . - 145 38 GLU C C 178.52 0.05 . - 146 39 THR H H 7.99 0.02 . - 147 39 THR N N 113.98 0.05 . - 148 39 THR CA C 65.31 0.05 . - 149 39 THR C C 176.25 0.05 . - 150 40 LEU H H 7.66 0.02 . - 151 40 LEU N N 121.08 0.05 . - 152 40 LEU CA C 57.81 0.05 . - 153 40 LEU C C 178.85 0.05 . - 154 41 GLU H H 7.88 0.02 . - 155 41 GLU N N 117.68 0.05 . - 156 41 GLU CA C 58.81 0.05 . - 157 41 GLU C C 178.53 0.05 . - 158 42 LYS H H 7.79 0.02 . - 159 42 LYS N N 118.08 0.05 . - 160 42 LYS CA C 58.21 0.05 . - 161 43 PHE CA C 59.81 0.05 . - 162 43 PHE C C 177.07 0.05 . - 163 44 ASP H H 8.15 0.02 . - 164 44 ASP N N 120.08 0.05 . - 165 44 ASP CA C 56.61 0.05 . - 166 44 ASP C C 178.13 0.05 . - 167 45 ARG H H 7.94 0.02 . - 168 45 ARG N N 118.78 0.05 . - 169 45 ARG CA C 59.01 0.05 . - 170 45 ARG C C 178.01 0.05 . - 171 46 PHE H H 7.89 0.02 . - 172 46 PHE N N 117.18 0.05 . - 173 46 PHE CA C 59.91 0.05 . - 174 46 PHE C C 177.27 0.05 . - 175 48 HIS CA C 57.01 0.05 . - 176 48 HIS C C 175.77 0.05 . - 177 49 LEU H H 7.97 0.02 . - 178 49 LEU N N 121.28 0.05 . - 179 49 LEU CA C 57.11 0.05 . - 180 49 LEU C C 178.49 0.05 . - 181 50 LYS H H 8.13 0.02 . - 182 50 LYS N N 120.08 0.05 . - 183 50 LYS CA C 58.21 0.05 . - 184 50 LYS C C 178.06 0.05 . - 185 51 THR H H 7.94 0.02 . - 186 51 THR N N 112.88 0.05 . - 187 51 THR CA C 64.01 0.05 . - 188 51 THR C C 176.38 0.05 . - 189 52 GLU H H 8.33 0.02 . - 190 52 GLU N N 120.98 0.05 . - 191 52 GLU CA C 59.41 0.05 . - 192 52 GLU C C 178.34 0.05 . - 193 53 ALA H H 8.10 0.02 . - 194 53 ALA N N 121.48 0.05 . - 195 53 ALA CA C 55.11 0.05 . - 196 53 ALA C C 180.07 0.05 . - 197 54 GLU H H 7.97 0.02 . - 198 54 GLU N N 117.48 0.05 . - 199 54 GLU CA C 58.91 0.05 . - 200 54 GLU C C 178.69 0.05 . - 201 55 MET H H 8.09 0.02 . - 202 55 MET N N 119.18 0.05 . - 203 55 MET CA C 58.11 0.05 . - 204 55 MET C C 178.25 0.05 . - 205 56 LYS H H 8.05 0.02 . - 206 56 LYS N N 119.98 0.05 . - 207 56 LYS CA C 58.51 0.05 . - 208 56 LYS C C 178.15 0.05 . - 209 57 ALA H H 8.00 0.02 . - 210 57 ALA N N 122.08 0.05 . - 211 57 ALA CA C 54.71 0.05 . - 212 57 ALA C C 179.63 0.05 . - 213 58 SER H H 7.96 0.02 . - 214 58 SER N N 112.68 0.05 . - 215 58 SER CA C 60.91 0.05 . - 216 58 SER C C 176.64 0.05 . - 217 59 GLU H H 8.12 0.02 . - 218 59 GLU N N 121.08 0.05 . - 219 59 GLU CA C 58.91 0.05 . - 220 59 GLU C C 178.18 0.05 . - 221 60 ASP H H 8.16 0.02 . - 222 60 ASP N N 119.18 0.05 . - 223 60 ASP CA C 56.71 0.05 . - 224 60 ASP C C 178.44 0.05 . - 225 61 LEU H H 7.90 0.02 . - 226 61 LEU N N 120.58 0.05 . - 227 61 LEU CA C 58.01 0.05 . - 228 61 LEU C C 179.44 0.05 . - 229 62 LYS H H 7.85 0.02 . - 230 62 LYS N N 118.08 0.05 . - 231 62 LYS CA C 58.71 0.05 . - 232 62 LYS C C 177.98 0.05 . - 233 63 LYS H H 7.72 0.02 . - 234 63 LYS N N 117.78 0.05 . - 235 63 LYS CA C 58.41 0.05 . - 236 63 LYS C C 177.91 0.05 . - 237 64 HIS H H 8.09 0.02 . - 238 64 HIS N N 116.48 0.05 . - 239 64 HIS CA C 56.91 0.05 . - 240 64 HIS C C 176.06 0.05 . - 241 65 GLY H H 8.20 0.02 . - 242 65 GLY N N 108.08 0.05 . - 243 65 GLY CA C 46.81 0.05 . - 244 65 GLY C C 175.04 0.05 . - 245 66 VAL H H 7.90 0.02 . - 246 66 VAL N N 117.98 0.05 . - 247 66 VAL CA C 64.11 0.05 . - 248 66 VAL C C 177.47 0.05 . - 249 67 THR H H 8.08 0.02 . - 250 67 THR N N 116.98 0.05 . - 251 67 THR CA C 64.11 0.05 . - 252 67 THR C C 175.75 0.05 . - 253 68 VAL H H 7.99 0.02 . - 254 68 VAL N N 121.08 0.05 . - 255 68 VAL CA C 64.31 0.05 . - 256 68 VAL C C 177.13 0.05 . - 257 69 LEU H H 8.09 0.02 . - 258 69 LEU N N 122.78 0.05 . - 259 69 LEU CA C 57.21 0.05 . - 260 69 LEU C C 179.03 0.05 . - 261 70 THR H H 7.88 0.02 . - 262 70 THR N N 113.18 0.05 . - 263 70 THR CA C 64.21 0.05 . - 264 70 THR C C 176.03 0.05 . - 265 71 ALA H H 8.04 0.02 . - 266 71 ALA N N 124.38 0.05 . - 267 71 ALA CA C 54.51 0.05 . - 268 71 ALA C C 179.31 0.05 . - 269 72 LEU H H 7.97 0.02 . - 270 72 LEU N N 118.58 0.05 . - 271 72 LEU CA C 57.51 0.05 . - 272 72 LEU C C 179.30 0.05 . - 273 73 GLY H H 8.12 0.02 . - 274 73 GLY N N 106.18 0.05 . - 275 73 GLY CA C 47.31 0.05 . - 276 73 GLY C C 175.74 0.05 . - 277 74 ALA H H 7.80 0.02 . - 278 74 ALA N N 121.68 0.05 . - 279 74 ALA CA C 54.51 0.05 . - 280 74 ALA C C 179.54 0.05 . - 281 75 ILE H H 7.72 0.02 . - 282 75 ILE N N 117.18 0.05 . - 283 75 ILE CA C 63.51 0.05 . - 284 75 ILE C C 177.89 0.05 . - 285 76 LEU H H 7.93 0.02 . - 286 76 LEU N N 121.98 0.05 . - 287 76 LEU CA C 57.11 0.05 . - 288 76 LEU C C 178.69 0.05 . - 289 77 LYS H H 7.84 0.02 . - 290 77 LYS N N 119.38 0.05 . - 291 77 LYS CA C 57.91 0.05 . - 292 77 LYS C C 177.72 0.05 . - 293 78 LYS H H 7.91 0.02 . - 294 78 LYS N N 120.08 0.05 . - 295 78 LYS CA C 57.91 0.05 . - 296 78 LYS C C 177.64 0.05 . - 297 79 LYS H H 8.08 0.02 . - 298 79 LYS N N 120.68 0.05 . - 299 79 LYS CA C 57.91 0.05 . - 300 79 LYS C C 178.02 0.05 . - 301 80 GLY H H 8.22 0.02 . - 302 80 GLY N N 108.18 0.05 . - 303 80 GLY CA C 46.31 0.05 . - 304 80 GLY C C 174.68 0.05 . - 305 81 HIS H H 8.21 0.02 . - 306 81 HIS N N 116.98 0.05 . - 307 81 HIS CA C 56.31 0.05 . - 308 81 HIS C C 178.76 0.05 . - 309 82 HIS H H 8.10 0.02 . - 310 82 HIS N N 115.88 0.05 . - 311 82 HIS CA C 56.81 0.05 . - 312 82 HIS C C 175.32 0.05 . - 313 83 GLU H H 8.53 0.02 . - 314 83 GLU N N 121.58 0.05 . - 315 83 GLU CA C 58.11 0.05 . - 316 83 GLU C C 177.06 0.05 . - 317 84 ALA H H 8.21 0.02 . - 318 84 ALA N N 123.08 0.05 . - 319 84 ALA CA C 53.81 0.05 . - 320 84 ALA C C 178.42 0.05 . - 321 85 GLU H H 8.10 0.02 . - 322 85 GLU N N 118.48 0.05 . - 323 85 GLU CA C 57.51 0.05 . - 324 85 GLU C C 177.10 0.05 . - 325 86 LEU H H 8.00 0.02 . - 326 86 LEU N N 122.08 0.05 . - 327 86 LEU CA C 56.31 0.05 . - 328 86 LEU C C 177.81 0.05 . - 329 87 LYS H H 8.05 0.02 . - 330 87 LYS N N 121.88 0.05 . - 331 87 LYS CA C 55.51 0.05 . - 332 88 PRO CA C 64.51 0.05 . - 333 88 PRO C C 177.98 0.05 . - 334 89 LEU H H 8.08 0.02 . - 335 89 LEU N N 120.88 0.05 . - 336 89 LEU CA C 56.51 0.05 . - 337 89 LEU C C 178.35 0.05 . - 338 90 ALA H H 8.07 0.02 . - 339 90 ALA N N 123.18 0.05 . - 340 90 ALA CA C 53.81 0.05 . - 341 90 ALA C C 178.70 0.05 . - 342 91 GLN H H 8.11 0.02 . - 343 91 GLN N N 117.98 0.05 . - 344 91 GLN CA C 57.01 0.05 . - 345 91 GLN C C 177.07 0.05 . - 346 92 SER H H 8.10 0.02 . - 347 92 SER N N 115.28 0.05 . - 348 92 SER CA C 59.71 0.05 . - 349 92 SER C C 175.67 0.05 . - 350 93 HIS H H 8.15 0.02 . - 351 93 HIS N N 120.08 0.05 . - 352 93 HIS CA C 56.61 0.05 . - 353 93 HIS C C 175.17 0.05 . - 354 94 ALA H H 8.12 0.02 . - 355 94 ALA N N 123.48 0.05 . - 356 94 ALA CA C 53.81 0.05 . - 357 94 ALA C C 178.70 0.05 . - 358 95 THR H H 8.00 0.02 . - 359 95 THR N N 111.78 0.05 . - 360 95 THR CA C 63.21 0.05 . - 361 95 THR C C 175.42 0.05 . - 362 96 LYS H H 8.12 0.02 . - 363 96 LYS N N 122.08 0.05 . - 364 96 LYS CA C 57.51 0.05 . - 365 96 LYS C C 177.62 0.05 . - 366 97 HIS H H 8.06 0.02 . - 367 97 HIS N N 121.18 0.05 . - 368 97 HIS CA C 56.31 0.05 . - 369 97 HIS C C 175.16 0.05 . - 370 98 LYS H H 8.26 0.02 . - 371 98 LYS N N 121.98 0.05 . - 372 98 LYS CA C 57.51 0.05 . - 373 98 LYS C C 176.95 0.05 . - 374 99 ILE H H 8.04 0.02 . - 375 99 ILE N N 122.38 0.05 . - 376 99 ILE CA C 59.81 0.05 . - 377 100 PRO CA C 64.31 0.05 . - 378 100 PRO C C 177.97 0.05 . - 379 101 ILE H H 8.00 0.02 . - 380 101 ILE N N 120.88 0.05 . - 381 101 ILE CA C 63.61 0.05 . - 382 101 ILE C C 177.62 0.05 . - 383 102 LYS H H 8.18 0.02 . - 384 102 LYS N N 121.48 0.05 . - 385 102 LYS CA C 58.51 0.05 . - 386 103 TYR H H 8.13 0.02 . - 387 103 TYR N N 116.48 0.05 . - 388 103 TYR CA C 57.21 0.05 . - 389 104 LEU H H 7.90 0.02 . - 390 104 LEU N N 117.98 0.05 . - 391 104 LEU CA C 59.51 0.05 . - 392 104 LEU C C 178.81 0.05 . - 393 105 GLU H H 8.26 0.02 . - 394 105 GLU N N 118.98 0.05 . - 395 105 GLU CA C 60.71 0.05 . - 396 106 PHE CA C 60.31 0.05 . - 397 107 ILE H H 7.88 0.02 . - 398 107 ILE N N 118.78 0.05 . - 399 107 ILE CA C 63.81 0.05 . - 400 107 ILE C C 177.54 0.05 . - 401 108 SER H H 7.90 0.02 . - 402 108 SER N N 115.68 0.05 . - 403 108 SER CA C 61.61 0.05 . - 404 109 GLU CA C 59.31 0.05 . - 405 109 GLU C C 178.29 0.05 . - 406 110 ALA H H 7.92 0.02 . - 407 110 ALA N N 121.28 0.05 . - 408 110 ALA CA C 55.41 0.05 . - 409 110 ALA C C 180.02 0.05 . - 410 111 ILE H H 7.74 0.02 . - 411 111 ILE N N 116.38 0.05 . - 412 111 ILE CA C 64.41 0.05 . - 413 111 ILE C C 177.46 0.05 . - 414 112 ILE H H 8.08 0.02 . - 415 112 ILE N N 116.98 0.05 . - 416 112 ILE CA C 64.11 0.05 . - 417 112 ILE C C 178.14 0.05 . - 418 113 HIS H H 8.06 0.02 . - 419 113 HIS N N 117.78 0.05 . - 420 113 HIS CA C 58.41 0.05 . - 421 116 HIS CA C 56.81 0.05 . - 422 116 HIS C C 175.61 0.05 . - 423 117 SER H H 7.88 0.02 . - 424 117 SER N N 114.38 0.05 . - 425 117 SER CA C 59.91 0.05 . - 426 117 SER C C 175.30 0.05 . - 427 118 ARG H H 8.12 0.02 . - 428 118 ARG N N 120.38 0.05 . - 429 118 ARG CA C 57.41 0.05 . - 430 118 ARG C C 176.76 0.05 . - 431 119 HIS H H 8.31 0.02 . - 432 119 HIS N N 118.28 0.05 . - 433 119 HIS CA C 54.51 0.05 . - 434 120 PRO CA C 65.41 0.05 . - 435 120 PRO C C 178.47 0.05 . - 436 121 GLY H H 8.38 0.02 . - 437 121 GLY N N 107.88 0.05 . - 438 121 GLY CA C 46.61 0.05 . - 439 121 GLY C C 174.93 0.05 . - 440 122 ASP H H 7.86 0.02 . - 441 122 ASP N N 118.78 0.05 . - 442 122 ASP CA C 55.41 0.05 . - 443 122 ASP C C 177.05 0.05 . - 444 123 PHE H H 8.08 0.02 . - 445 123 PHE N N 119.08 0.05 . - 446 123 PHE CA C 59.21 0.05 . - 447 123 PHE C C 177.25 0.05 . - 448 124 GLY H H 8.19 0.02 . - 449 124 GLY N N 108.38 0.05 . - 450 124 GLY CA C 46.61 0.05 . - 451 124 GLY C C 175.14 0.05 . - 452 125 ALA H H 8.00 0.02 . - 453 125 ALA N N 122.08 0.05 . - 454 125 ALA CA C 54.11 0.05 . - 455 125 ALA C C 178.15 0.05 . - 456 126 ASP H H 8.19 0.02 . - 457 126 ASP N N 117.08 0.05 . - 458 126 ASP CA C 55.41 0.05 . - 459 126 ASP C C 177.33 0.05 . - 460 127 ALA H H 8.00 0.02 . - 461 127 ALA N N 122.68 0.05 . - 462 127 ALA CA C 54.51 0.05 . - 463 127 ALA C C 179.10 0.05 . - 464 128 GLN H H 8.13 0.02 . - 465 128 GLN N N 116.48 0.05 . - 466 128 GLN CA C 58.11 0.05 . - 467 128 GLN C C 178.17 0.05 . - 468 129 GLY H H 8.16 0.02 . - 469 129 GLY N N 107.53 0.05 . - 470 129 GLY CA C 46.91 0.05 . - 471 129 GLY C C 175.67 0.05 . - 472 130 ALA H H 8.04 0.02 . - 473 130 ALA N N 122.38 0.05 . - 474 130 ALA CA C 54.61 0.05 . - 475 130 ALA C C 179.58 0.05 . - 476 131 MET H H 8.18 0.02 . - 477 131 MET N N 116.68 0.05 . - 478 131 MET CA C 57.81 0.05 . - 479 131 MET C C 178.20 0.05 . - 480 132 GLY H H 8.12 0.02 . - 481 132 GLY N N 106.88 0.05 . - 482 132 GLY CA C 47.31 0.05 . - 483 132 GLY C C 176.03 0.05 . - 484 133 LYS H H 7.87 0.02 . - 485 133 LYS N N 119.48 0.05 . - 486 133 LYS CA C 58.71 0.05 . - 487 133 LYS C C 178.15 0.05 . - 488 134 ALA H H 8.00 0.02 . - 489 134 ALA N N 121.98 0.05 . - 490 134 ALA CA C 54.41 0.05 . - 491 134 ALA C C 179.08 0.05 . - 492 135 LEU H H 7.94 0.02 . - 493 135 LEU N N 118.18 0.05 . - 494 135 LEU CA C 57.31 0.05 . - 495 135 LEU C C 179.20 0.05 . - 496 136 GLY H H 8.03 0.02 . - 497 136 GLY N N 106.28 0.05 . - 498 136 GLY CA C 47.11 0.05 . - 499 136 GLY C C 175.63 0.05 . - 500 137 LEU H H 7.70 0.02 . - 501 137 LEU N N 119.78 0.05 . - 502 137 LEU CA C 57.11 0.05 . - 503 137 LEU C C 178.31 0.05 . - 504 139 ARG CA C 58.01 0.05 . - 505 139 ARG C C 177.60 0.05 . - 506 140 LYS H H 8.15 0.02 . - 507 140 LYS N N 120.38 0.05 . - 508 140 LYS CA C 58.91 0.05 . - 509 140 LYS C C 177.86 0.05 . - 510 141 ASP H H 8.28 0.02 . - 511 141 ASP N N 118.38 0.05 . - 512 141 ASP CA C 56.11 0.05 . - 513 141 ASP C C 177.87 0.05 . - 514 142 ILE H H 7.73 0.02 . - 515 142 ILE N N 118.68 0.05 . - 516 142 ILE CA C 63.51 0.05 . - 517 142 ILE C C 177.46 0.05 . - 518 143 ALA H H 7.98 0.02 . - 519 143 ALA N N 123.28 0.05 . - 520 143 ALA CA C 54.81 0.05 . - 521 143 ALA C C 179.44 0.05 . - 522 144 ALA H H 7.79 0.02 . - 523 144 ALA N N 119.68 0.05 . - 524 144 ALA CA C 54.81 0.05 . - 525 144 ALA C C 179.59 0.05 . - 526 145 LYS H H 7.80 0.02 . - 527 145 LYS N N 117.18 0.05 . - 528 145 LYS CA C 58.41 0.05 . - 529 145 LYS C C 178.01 0.05 . - 530 146 TYR H H 7.78 0.02 . - 531 146 TYR N N 117.58 0.05 . - 532 146 TYR CA C 59.81 0.05 . - 533 146 TYR C C 177.49 0.05 . - 534 147 LYS H H 7.81 0.02 . - 535 147 LYS N N 118.58 0.05 . - 536 147 LYS CA C 58.81 0.05 . - 537 147 LYS C C 178.16 0.05 . - 538 148 GLU H H 8.10 0.02 . - 539 148 GLU N N 118.78 0.05 . - 540 148 GLU CA C 58.21 0.05 . - 541 148 GLU C C 177.58 0.05 . - 542 149 LEU H H 7.89 0.02 . - 543 149 LEU N N 119.78 0.05 . - 544 149 LEU CA C 56.71 0.05 . - 545 149 LEU C C 178.61 0.05 . - 546 150 GLY H H 8.02 0.02 . - 547 150 GLY N N 106.58 0.05 . - 548 150 GLY CA C 46.59 0.05 . - 549 150 GLY C C 174.92 0.05 . - 550 151 TYR H H 7.78 0.02 . - 551 151 TYR N N 118.66 0.05 . - 552 151 TYR CA C 59.40 0.05 . - 553 151 TYR C C 176.50 0.05 . - 554 152 GLN H H 8.10 0.02 . - 555 152 GLN N N 121.49 0.05 . - 556 152 GLN CA C 56.90 0.05 . - 557 152 GLN C C 175.91 0.05 . - 558 153 GLY H H 7.32 0.02 . - 559 153 GLY N N 113.72 0.05 . - 560 153 GLY CA C 47.08 0.05 . - 561 153 GLY C C 179.21 0.05 . - - stop_ - -save_ - diff --git a/train_model/shifts/bmr5163.str.corr b/train_model/shifts/bmr5163.str.corr deleted file mode 100644 index f2037a3..0000000 --- a/train_model/shifts/bmr5163.str.corr +++ /dev/null @@ -1,778 +0,0 @@ -data_5163 - -#Corrected using PDB structure: 1RDG_ -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.24 N/A N/A N/A N/A -0.35 -# -#bmr5163.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr5163.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.05 N/A N/A N/A N/A +/-0.15 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.921 N/A N/A N/A N/A 0.536 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.182 N/A N/A N/A N/A 0.514 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Solution structure of desulfovibrio gigas zinc rubredoxin, NMR, 20 structures -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Lamosa P. . . - 2 Brennan L. . . - 3 Vis H. . . - 4 Turner D. L. . - 5 Santos H. . . - - stop_ - - _BMRB_accession_number 5163 - _BMRB_flat_file_name bmr5163.str - _Entry_type new - _Submission_date 2001-10-02 - _Accession_date 2001-10-02 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 248 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -NMR Structure of Desulfovibrio gigas Rubredoxin: a Model for studying Protein -Stabilization by Compatible Solutes -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code 21556002 - _PubMed_ID 11699644 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Lamosa P. . . - 2 Brennan L. . . - 3 Vis H. . . - 4 Turner D. L. . - 5 Santos H. . . - - stop_ - - _Journal_abbreviation Extremophiles - _Journal_volume 5 - _Journal_issue 5 - _Page_first 303 - _Page_last 311 - _Year 2001 - - loop_ - _Keyword - - "iron-sulfur-protein" - "zinc-substitution" - "thermostability" - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_Rd - _Saveframe_category molecular_system - - _Mol_system_name RUBREDOXIN - _Abbreviation_common Rd - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - rubredoxin $rubredoxin - "zinc ion" $ZN_2+ - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'all other bound' - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1E8J ? . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_rubredoxin - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common RUBREDOXIN - _Name_variant none - _Abbreviation_common Rd - _Mol_thiol_state 'all other bound' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 52 - _Mol_residue_sequence -; -MDIYVCTVCGYEYDPAKGDP -DSGIKPGTKFEDLPDDWACP -VCGASKDAFEKQ -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 ASP 3 ILE 4 TYR 5 VAL - 6 CYS 7 THR 8 VAL 9 CYS 10 GLY - 11 TYR 12 GLU 13 TYR 14 ASP 15 PRO - 16 ALA 17 LYS 18 GLY 19 ASP 20 PRO - 21 ASP 22 SER 23 GLY 24 ILE 25 LYS - 26 PRO 27 GLY 28 THR 29 LYS 30 PHE - 31 GLU 32 ASP 33 LEU 34 PRO 35 ASP - 36 ASP 37 TRP 38 ALA 39 CYS 40 PRO - 41 VAL 42 CYS 43 GLY 44 ALA 45 SER - 46 LYS 47 ASP 48 ALA 49 PHE 50 GLU - 51 LYS 52 GLN - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-05-06 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1E8J "A Chain A, Solution Structure OfDesulfovibrio Gigas Zinc Rubredoxin, Nmr, 20 Structures" 100.00 52 100 100 3e-26 - PDB 1RDG Rubredoxin 98.11 53 100 100 7e-27 - GenBank AAK08075.1 "rubredoxin [Desulfovibrio gigas]" 100.00 52 100 100 7e-27 - PIR RUDVEG "rubredoxin [validated] - Desulfovibrio gigas" 100.00 52 100 100 7e-27 - SWISS-PROT P00270 "RUBR_DESGI Rubredoxin (Rd)" 100.00 52 100 100 7e-27 - - stop_ - -save_ - - - ############# - # Ligands # - ############# - -save_ZN_2+ - _Saveframe_category ligand - - _Mol_type non-polymer - _Name_common 'ZINC (II) ION' - _Abbreviation_common Zn - _Name_IUPAC . - _BMRB_code ZN_2+ - _PDB_code ZN - _Mol_empirical_formula Zn1 - _Mol_charge 2+ - _Mol_paramagnetic no - _Mol_aromatic no - _Details . - - loop_ - _Atom_name - _PDB_atom_name - _Atom_type - _Atom_chirality - _Atom_charge - _Atom_oxidation_number - _Atom_unpaired_electrons - - ZN ZN ZN ? 2+ 2+ ? - - stop_ - -save_ - - - ######################################## - # Molecular bond linkage definitions # - ######################################## - -save_crosslink_bond_definitions - _Saveframe_category crosslink_bonds - - - loop_ - _Bond_order - _Bond_type - _Atom_one_mol_system_component_name - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_atom_name - _Atom_two_mol_system_component_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_atom_name - - single "metal coordination" "zinc ion" . . ZN rubredoxin 6 CYS SG - single "metal coordination" "zinc ion" . . ZN rubredoxin 9 CYS SG - single "metal coordination" "zinc ion" . . ZN rubredoxin 39 CYS SG - single "metal coordination" "zinc ion" . . ZN rubredoxin 42 CYS SG - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - _Fraction - - $rubredoxin 'Desulfovibrio gigas' 879 Eubacteria . Desulfovibrio gigas cytoplasm - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - - $rubredoxin 'recombinant technology' "Escherichia coli" Escherichia coli JM109 - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $rubredoxin 2.5 mM . - $ZN_2+ 2.5 mM . - - stop_ - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer - _Saveframe_category NMR_spectrometer - - _Manufacturer BRUKER - _Model DRX - _Field_strength 500 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -2D 1H NOESY -2D 1H TOCSY -2D 1H COSY -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_cond_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 7.6 0.2 n/a - temperature 308 0.2 K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - _Reference_correction_type - - H2O H 1 protons ppm 4.651 internal direct spherical internal parallel 1 temperature - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chem_shift_set_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_cond_1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name rubredoxin - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 2 ASP H H 8.13 0.119 . - 2 2 ASP HA H 4.86 . . - 3 2 ASP HB2 H 2.82 0.122 . - 4 2 ASP HB3 H 2.52 . . - 5 3 ILE H H 8.29 0.135 . - 6 3 ILE HA H 4.97 0.076 . - 7 3 ILE HB H 1.89 0.125 . - 8 3 ILE HG2 H 0.93 0.141 . - 9 3 ILE HG12 H 1.42 0.131 . - 10 3 ILE HD1 H 1.05 0.143 . - 11 4 TYR HB2 H 2.79 0.120 . - 12 4 TYR HB3 H 2.58 0.121 . - 13 4 TYR H H 8.75 0.131 . - 14 4 TYR HA H 5.26 0.116 . - 15 4 TYR HD1 H 6.70 0.139 . - 16 4 TYR HD2 H 6.70 0.139 . - 17 4 TYR HE1 H 6.79 0.139 . - 18 4 TYR HE2 H 6.80 0.140 . - 19 5 VAL H H 9.44 0.121 . - 20 5 VAL HA H 5.32 0.125 . - 21 5 VAL HB H 2.08 0.095 . - 22 5 VAL HG2 H 1.00 0.136 . - 23 6 CYS H H 9.62 0.124 . - 24 6 CYS HA H 3.04 0.103 . - 25 6 CYS HB3 H 3.45 0.228 . - 26 6 CYS HB2 H 3.08 0.279 . - 27 7 THR H H 8.53 0.126 . - 28 7 THR HA H 4.35 0.093 . - 29 7 THR HB H 3.97 . . - 30 7 THR HG2 H 1.54 0.140 . - 31 8 VAL H H 9.34 0.130 . - 32 8 VAL HA H 3.68 0.303 . - 33 8 VAL HB H 2.85 0.114 . - 34 8 VAL HG1 H 1.02 0.140 . - 35 8 VAL HG2 H 1.01 0.140 . - 36 9 CYS H H 9.29 0.122 . - 37 9 CYS HA H 5.25 0.103 . - 38 9 CYS HB2 H 3.54 0.106 . - 39 9 CYS HB3 H 2.75 0.105 . - 40 10 GLY H H 8.19 0.114 . - 41 10 GLY HA2 H 4.56 0.079 . - 42 10 GLY HA3 H 3.94 0.096 . - 43 11 TYR H H 9.62 0.118 . - 44 11 TYR HA H 4.48 0.086 . - 45 11 TYR HB2 H 3.52 0.218 . - 46 11 TYR HB3 H 3.32 0.104 . - 47 11 TYR HD1 H 7.57 0.139 . - 48 11 TYR HE1 H 7.28 0.140 . - 49 11 TYR HE2 H 7.28 0.140 . - 50 11 TYR HD2 H 7.57 0.139 . - 51 12 GLU H H 7.47 0.116 . - 52 12 GLU HA H 5.00 0.070 . - 53 12 GLU HB2 H 2.01 0.108 . - 54 12 GLU HB3 H 1.86 0.102 . - 55 12 GLU HG2 H 2.62 0.072 . - 56 12 GLU HG3 H 2.17 0.108 . - 57 13 TYR H H 9.87 0.116 . - 58 13 TYR HA H 4.82 0.086 . - 59 13 TYR HB2 H 3.39 0.124 . - 60 13 TYR HB3 H 3.40 0.122 . - 61 13 TYR HH H 8.81 0.139 . - 62 13 TYR HD1 H 7.37 0.138 . - 63 13 TYR HE1 H 6.55 0.139 . - 64 13 TYR HE2 H 6.55 0.139 . - 65 13 TYR HD2 H 7.36 0.138 . - 66 14 ASP H H 8.54 0.115 . - 67 14 ASP HB2 H 3.29 0.002 . - 68 14 ASP HB3 H 3.02 0.089 . - 69 15 PRO HA H 4.30 0.117 . - 70 15 PRO HB2 H 2.64 0.103 . - 71 15 PRO HG2 H 1.67 0.018 . - 72 15 PRO HD3 H 3.70 0.121 . - 73 15 PRO HD2 H 3.62 0.168 . - 74 16 ALA H H 8.42 0.108 . - 75 16 ALA HA H 4.23 0.114 . - 76 16 ALA HB H 1.55 0.140 . - 77 17 LYS H H 7.88 0.121 . - 78 17 LYS HA H 4.58 0.082 . - 79 17 LYS HB2 H 2.20 0.093 . - 80 17 LYS HG2 H 1.74 0.059 . - 81 17 LYS HG3 H 1.64 0.053 . - 82 17 LYS HD2 H 2.09 0.065 . - 83 17 LYS HD3 H 2.02 0.073 . - 84 17 LYS HE2 H 3.35 0.059 . - 85 18 GLY H H 8.23 0.119 . - 86 18 GLY HA2 H 4.09 0.117 . - 87 18 GLY HA3 H 3.82 0.115 . - 88 19 ASP H H 8.35 0.118 . - 89 19 ASP HA H 5.54 0.114 . - 90 19 ASP HB2 H 3.37 0.114 . - 91 19 ASP HB3 H 3.16 0.124 . - 92 20 PRO HA H 4.48 0.092 . - 93 20 PRO HB2 H 2.46 . . - 94 20 PRO HG2 H 2.15 . . - 95 20 PRO HD2 H 4.34 0.100 . - 96 20 PRO HD3 H 4.05 0.120 . - 97 21 ASP H H 8.21 0.427 . - 98 21 ASP HA H 4.41 0.117 . - 99 21 ASP HB2 H 2.08 . . - 100 21 ASP HB3 H 1.10 . . - 101 22 SER HA H 4.78 . . - 102 22 SER HB2 H 3.53 . . - 103 23 GLY H H 8.06 0.128 . - 104 23 GLY HA2 H 4.43 0.094 . - 105 23 GLY HA3 H 4.01 0.107 . - 106 24 ILE H H 7.92 0.132 . - 107 24 ILE HA H 4.54 0.100 . - 108 24 ILE HB H 2.34 0.123 . - 109 24 ILE HG2 H 1.04 0.140 . - 110 24 ILE HG12 H 1.85 0.129 . - 111 24 ILE HG13 H 1.48 0.125 . - 112 24 ILE HD1 H 0.87 0.140 . - 113 25 LYS H H 8.78 0.123 . - 114 25 LYS HA H 4.72 0.051 . - 115 25 LYS HB2 H 1.92 0.116 . - 116 25 LYS HB3 H 1.76 0.108 . - 117 25 LYS HG2 H 2.06 0.097 . - 118 26 PRO HA H 4.10 0.068 . - 119 26 PRO HB2 H 2.63 0.084 . - 120 26 PRO HB3 H 3.22 0.140 . - 121 27 GLY H H 9.17 0.120 . - 122 27 GLY HA2 H 4.53 0.062 . - 123 27 GLY HA3 H 3.67 0.092 . - 124 28 THR H H 7.46 0.112 . - 125 28 THR HA H 4.47 0.109 . - 126 28 THR HB H 4.08 0.121 . - 127 28 THR HG2 H 1.19 0.140 . - 128 28 THR HG1 H 6.37 0.139 . - 129 29 LYS H H 9.47 0.124 . - 130 29 LYS HA H 4.49 0.097 . - 131 29 LYS HB2 H 2.37 0.117 . - 132 29 LYS HG2 H 2.03 0.077 . - 133 29 LYS HD2 H 1.89 0.088 . - 134 29 LYS HE2 H 3.32 0.073 . - 135 30 PHE H H 9.67 0.116 . - 136 30 PHE HA H 3.42 0.121 . - 137 30 PHE HB2 H 2.86 0.128 . - 138 30 PHE HB3 H 2.45 0.130 . - 139 30 PHE HZ H 7.07 0.125 . - 140 30 PHE HD1 H 6.22 0.140 . - 141 30 PHE HE1 H 6.58 0.140 . - 142 30 PHE HE2 H 6.58 0.140 . - 143 30 PHE HD2 H 6.22 0.140 . - 144 31 GLU H H 9.82 0.123 . - 145 31 GLU HA H 4.03 0.097 . - 146 31 GLU HB2 H 2.29 0.077 . - 147 31 GLU HB3 H 2.16 0.077 . - 148 31 GLU HG2 H 2.62 0.073 . - 149 31 GLU HG3 H 2.54 0.065 . - 150 32 ASP H H 7.61 0.108 . - 151 32 ASP HA H 4.88 0.051 . - 152 32 ASP HB3 H 3.05 0.100 . - 153 32 ASP HB2 H 2.73 0.109 . - 154 33 LEU H H 7.24 0.119 . - 155 33 LEU HA H 4.04 0.100 . - 156 33 LEU HB2 H 0.84 0.121 . - 157 33 LEU HB3 H 0.51 0.126 . - 158 33 LEU HG H 1.00 0.121 . - 159 33 LEU HD2 H -0.09 0.139 . - 160 33 LEU HD1 H -1.51 0.140 . - 161 34 PRO HA H 4.40 . . - 162 34 PRO HB2 H 2.38 0.110 . - 163 34 PRO HB3 H 2.13 0.088 . - 164 34 PRO HD2 H 3.46 0.117 . - 165 34 PRO HD3 H 3.94 0.118 . - 166 35 ASP H H 8.20 0.287 . - 167 36 ASP H H 8.42 0.110 . - 168 36 ASP HA H 4.82 0.106 . - 169 37 TRP H H 7.85 0.105 . - 170 37 TRP HA H 4.33 0.110 . - 171 37 TRP HB2 H 3.17 0.110 . - 172 37 TRP HB3 H 3.09 0.105 . - 173 37 TRP HD1 H 7.39 0.129 . - 174 37 TRP HZ2 H 7.48 0.133 . - 175 37 TRP HE1 H 10.88 0.139 . - 176 37 TRP HH2 H 7.14 0.129 . - 177 37 TRP HE3 H 6.84 0.123 . - 178 37 TRP HZ3 H 6.08 0.128 . - 179 38 ALA H H 6.71 0.109 . - 180 38 ALA HA H 4.65 0.088 . - 181 38 ALA HB H 0.98 0.140 . - 182 39 CYS H H 9.16 0.124 . - 183 39 CYS HA H 4.05 0.116 . - 184 39 CYS HB2 H 3.37 0.125 . - 185 39 CYS HB3 H 3.30 0.115 . - 186 40 PRO HA H 4.19 0.142 . - 187 40 PRO HB2 H 1.60 0.121 . - 188 40 PRO HB3 H 2.13 0.133 . - 189 40 PRO HG3 H 2.15 0.124 . - 190 40 PRO HG2 H 2.48 0.344 . - 191 40 PRO HD3 H 3.69 0.121 . - 192 40 PRO HD2 H 3.29 0.123 . - 193 41 VAL H H 8.86 0.124 . - 194 41 VAL HA H 3.90 0.138 . - 195 41 VAL HB H 2.99 0.114 . - 196 41 VAL HG2 H 1.09 0.140 . - 197 41 VAL HG1 H 1.07 0.140 . - 198 42 CYS H H 8.96 0.123 . - 199 42 CYS HA H 5.16 0.098 . - 200 42 CYS HB2 H 3.48 0.106 . - 201 42 CYS HB3 H 2.77 0.088 . - 202 43 GLY H H 8.15 0.115 . - 203 43 GLY HA2 H 4.12 0.325 . - 204 43 GLY HA3 H 3.95 0.138 . - 205 44 ALA H H 9.37 0.128 . - 206 44 ALA HA H 4.43 0.117 . - 207 44 ALA HB H 1.70 0.140 . - 208 45 SER H H 8.35 0.123 . - 209 45 SER HA H 4.84 0.076 . - 210 45 SER HB2 H 4.68 0.065 . - 211 45 SER HB3 H 4.36 0.106 . - 212 46 LYS H H 8.97 0.117 . - 213 46 LYS HA H 4.48 0.108 . - 214 46 LYS HB3 H 2.19 0.076 . - 215 46 LYS HB2 H 2.70 0.418 . - 216 46 LYS HG2 H 2.12 0.076 . - 217 46 LYS HG3 H 1.41 0.104 . - 218 46 LYS HD2 H 1.57 0.103 . - 219 47 ASP H H 8.54 0.105 . - 220 47 ASP HA H 5.40 0.107 . - 221 47 ASP HB2 H 2.97 0.120 . - 222 47 ASP HB3 H 2.60 0.114 . - 223 48 ALA H H 8.61 0.121 . - 224 48 ALA HB H 1.82 0.141 . - 225 49 PHE H H 8.40 0.119 . - 226 49 PHE HA H 5.62 0.120 . - 227 49 PHE HZ H 7.93 0.132 . - 228 49 PHE HB2 H 4.01 0.113 . - 229 49 PHE HB3 H 2.78 0.123 . - 230 49 PHE HD1 H 7.59 0.139 . - 231 49 PHE HE1 H 7.77 0.139 . - 232 49 PHE HE2 H 7.77 0.139 . - 233 49 PHE HD2 H 7.59 0.139 . - 234 50 GLU H H 9.26 0.122 . - 235 50 GLU HA H 5.08 0.058 . - 236 50 GLU HB2 H 2.17 0.102 . - 237 50 GLU HB3 H 2.07 0.084 . - 238 50 GLU HG2 H 2.54 0.057 . - 239 51 LYS H H 8.78 0.116 . - 240 51 LYS HA H 3.62 0.102 . - 241 51 LYS HB2 H 1.72 0.066 . - 242 51 LYS HB3 H 1.46 0.106 . - 243 51 LYS HG2 H 1.05 0.110 . - 244 51 LYS HD2 H 1.84 0.073 . - 245 51 LYS HE2 H 3.21 0.065 . - 246 52 GLN H H 8.54 0.121 . - 247 52 GLN HB2 H 1.82 . . - 248 52 GLN HB3 H 1.72 . . - - stop_ - -save_ - diff --git a/train_model/shifts/bmr5190.str.corr b/train_model/shifts/bmr5190.str.corr deleted file mode 100644 index ca35972..0000000 --- a/train_model/shifts/bmr5190.str.corr +++ /dev/null @@ -1,1197 +0,0 @@ -data_5190 - -#Corrected using PDB structure: 1EK8A -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 45 Y C 176.34 170.33 -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -# 49 T N 125.93 114.67 -#148 I N 108.35 120.55 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A 0.30 N/A -0.19 -0.51 -0.02 -# -#bmr5190.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr5190.str file): -#HA CA CB CO N HN -#N/A +0.30 N/A -0.19 -0.51 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A +/-0.10 N/A +/-0.09 +/-0.25 +/-0.04 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A 0.972 N/A 0.870 0.781 0.490 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A 0.710 N/A 0.618 1.642 0.295 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Backbone NMR assignments of Ribosome Recycling Factors from Escherichia coli -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Yoshida Takuya . . - 2 Kijima Hiroyuki . . - 3 Oka Shinichiro . . - 4 Uchiyama Susumu . . - 5 Nakano Hiroaki . . - 6 Ohkubo Tadayasu . . - 7 Kobayashi Yuji . . - - stop_ - - _BMRB_accession_number 5190 - _BMRB_flat_file_name bmr5190.str - _Entry_type new - _Submission_date 2001-10-30 - _Accession_date 2001-10-30 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 175 - '15N chemical shifts' 175 - '13C chemical shifts' 366 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Letter to the Editor: Backbone NMR Assignments of Ribosome Recycling Factors from Escherichia coli and -Thermotoga maritima -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code 21880670 - _PubMed_ID 11883785 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Yoshida Takuya . . - 2 Kijima Hiroyuki . . - 3 Oka Shinichiro . . - 4 Uchiyama Susumu . . - 5 Nakano Hiroaki . . - 6 Ohkubo Tadayasu . . - 7 Kobayashi Yuji . . - - stop_ - - _Journal_abbreviation "J. Biomol. NMR" - _Journal_volume 22 - _Journal_issue 2 - _Page_first 195 - _Page_last 196 - _Year 2002 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_RRF - _Saveframe_category molecular_system - - _Mol_system_name "ribosome recycling factor" - _Abbreviation_common RRF - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - "ribosome recycling factor" $RRF - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'all free' - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_RRF - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "ribosome recycling factor" - _Name_variant . - _Abbreviation_common RRF - _Mol_thiol_state 'all free' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 185 - _Mol_residue_sequence -; -MISDIRKDAEVRMDKCVEAF -KTQISKIRTGRASPSLLDGI -VVEYYGTPTPLRQLASVTVE -DSRTLKINVFDRSMSPAVEK -AIMASDLGLNPNSAGSDIRV -PLPPLTEERRKDLTKIVRGE -AEQARVAVRNVRRDANDKVK -ALLKDKEISEDDDRRSQDDV -QKLTDAAIKKIEAALADKEA -ELMQF -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 ILE 3 SER 4 ASP 5 ILE - 6 ARG 7 LYS 8 ASP 9 ALA 10 GLU - 11 VAL 12 ARG 13 MET 14 ASP 15 LYS - 16 CYS 17 VAL 18 GLU 19 ALA 20 PHE - 21 LYS 22 THR 23 GLN 24 ILE 25 SER - 26 LYS 27 ILE 28 ARG 29 THR 30 GLY - 31 ARG 32 ALA 33 SER 34 PRO 35 SER - 36 LEU 37 LEU 38 ASP 39 GLY 40 ILE - 41 VAL 42 VAL 43 GLU 44 TYR 45 TYR - 46 GLY 47 THR 48 PRO 49 THR 50 PRO - 51 LEU 52 ARG 53 GLN 54 LEU 55 ALA - 56 SER 57 VAL 58 THR 59 VAL 60 GLU - 61 ASP 62 SER 63 ARG 64 THR 65 LEU - 66 LYS 67 ILE 68 ASN 69 VAL 70 PHE - 71 ASP 72 ARG 73 SER 74 MET 75 SER - 76 PRO 77 ALA 78 VAL 79 GLU 80 LYS - 81 ALA 82 ILE 83 MET 84 ALA 85 SER - 86 ASP 87 LEU 88 GLY 89 LEU 90 ASN - 91 PRO 92 ASN 93 SER 94 ALA 95 GLY - 96 SER 97 ASP 98 ILE 99 ARG 100 VAL - 101 PRO 102 LEU 103 PRO 104 PRO 105 LEU - 106 THR 107 GLU 108 GLU 109 ARG 110 ARG - 111 LYS 112 ASP 113 LEU 114 THR 115 LYS - 116 ILE 117 VAL 118 ARG 119 GLY 120 GLU - 121 ALA 122 GLU 123 GLN 124 ALA 125 ARG - 126 VAL 127 ALA 128 VAL 129 ARG 130 ASN - 131 VAL 132 ARG 133 ARG 134 ASP 135 ALA - 136 ASN 137 ASP 138 LYS 139 VAL 140 LYS - 141 ALA 142 LEU 143 LEU 144 LYS 145 ASP - 146 LYS 147 GLU 148 ILE 149 SER 150 GLU - 151 ASP 152 ASP 153 ASP 154 ARG 155 ARG - 156 SER 157 GLN 158 ASP 159 ASP 160 VAL - 161 GLN 162 LYS 163 LEU 164 THR 165 ASP - 166 ALA 167 ALA 168 ILE 169 LYS 170 LYS - 171 ILE 172 GLU 173 ALA 174 ALA 175 LEU - 176 ALA 177 ASP 178 LYS 179 GLU 180 ALA - 181 GLU 182 LEU 183 MET 184 GLN 185 PHE - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-05-28 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1EK8 "A Chain A, Crystal Structure Of The RibosomeRecycling Factor (Rrf) From Escherichia Coli" 100.00 185 100 100 6e-97 - PDB 1ISE "A Chain A, Crystal Structure Of A Mutant OfRibosome Recycling Factor From Escherichia Coli,Arg132gly" 100.00 185 99 99 4e-96 - DBJ BAA02599.1 "ribosome releasing factor (FRR)[Escherichia coli]" 100.00 185 100 100 6e-97 - DBJ BAA77847.1 "Ribosome recycling factor (ribosomereleasing factor) (Rrf). [Escherichia coli]" 100.00 185 100 100 6e-97 - DBJ BAB33597.1 "ribosome releasing factor [Escherichiacoli O157:H7]" 100.00 185 100 100 6e-97 - DBJ BAB96748.1 "Ribosome recycling factor (ribosomereleasing factor) (Rrf). [Escherichia coli]" 100.00 185 100 100 6e-97 - GenBank AAA24607.1 "ribosome releasing factor (gtg startcodon)" 100.00 185 100 100 6e-97 - GenBank AAB08601.1 "ribosome release factor [Escherichiacoli]" 100.00 185 100 100 6e-97 - GenBank AAC73283.1 "ribosome releasing factor [Escherichiacoli K12]" 100.00 185 100 100 6e-97 - GenBank AAG54474.1 "ribosome releasing factor [Escherichiacoli O157:H7 EDL933]" 100.00 185 100 100 6e-97 - GenBank AAN41824.1 "ribosome releasing factor [Shigellaflexneri 2a str. 301]" 100.00 185 100 100 6e-97 - PIR A34495 "ribosome releasing factor - Escherichia coli(strain K-12)" 100.00 185 100 100 6e-97 - PIR F85501 "ribosome releasing factor [imported] -Escherichia coli (strain O157:H7, substrain EDL933)" 100.00 185 100 100 6e-97 - PIR F90650 "ribosome releasing factor [imported] -Escherichia coli (strain O157:H7, substrain RIMD0509952)" 100.00 185 100 100 6e-97 - REF NP_285866.1 "ribosome releasing factor [Escherichiacoli O157:H7 EDL933]" 100.00 185 100 100 6e-97 - REF NP_308201.1 "ribosome releasing factor [Escherichiacoli O157:H7]" 100.00 185 100 100 6e-97 - REF NP_414714.1 "ribosome releasing factor [Escherichiacoli K12]" 100.00 185 100 100 6e-97 - REF NP_706117.1 "ribosome releasing factor [Shigellaflexneri 2a str. 301]" 100.00 185 100 100 6e-97 - REF NP_752158.1 "Ribosome recycling factor [Escherichiacoli CFT073]" 100.00 185 100 100 6e-97 - SWISS-PROT P16174 "RRF_ECOLI Ribosome recycling factor (Ribosomereleasing factor) (RRF)" 100.00 185 100 100 6e-97 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $RRF "E. coli" 562 Eubacteria . Escherichia coli - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $RRF 'recombinant technology' . . . . . - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $RRF 0.5 mM . - - stop_ - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model INOVA - _Field_strength 600 - -save_ - - -####################### -# Sample conditions # -####################### - -save_Ex-cond_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 5.0 0.1 n/a - temperature 298 0.1 K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 - DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 - DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_shift_set_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $Ex-cond_1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name "ribosome recycling factor" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 2 ILE C C 177.35 0.05 1 - 2 2 ILE CA C 65.92 0.05 1 - 3 3 SER H H 8.55 0.01 1 - 4 3 SER C C 176.39 0.05 1 - 5 3 SER CA C 61.02 0.05 1 - 6 3 SER N N 114.45 0.05 1 - 7 4 ASP H H 7.41 0.01 1 - 8 4 ASP C C 178.00 0.05 1 - 9 4 ASP CA C 56.94 0.05 1 - 10 4 ASP N N 120.41 0.05 1 - 11 5 ILE H H 7.51 0.01 1 - 12 5 ILE C C 178.37 0.05 1 - 13 5 ILE CA C 64.49 0.05 1 - 14 5 ILE N N 121.77 0.05 1 - 15 6 ARG H H 8.25 0.01 1 - 16 6 ARG C C 177.66 0.05 1 - 17 6 ARG CA C 59.82 0.05 1 - 18 6 ARG N N 120.25 0.05 1 - 19 7 LYS H H 7.85 0.01 1 - 20 7 LYS C C 178.05 0.05 1 - 21 7 LYS CA C 58.96 0.05 1 - 22 7 LYS N N 118.50 0.05 1 - 23 8 ASP H H 7.83 0.01 1 - 24 8 ASP C C 177.73 0.05 1 - 25 8 ASP CA C 57.06 0.05 1 - 26 8 ASP N N 117.49 0.05 1 - 27 9 ALA H H 8.20 0.01 1 - 28 9 ALA C C 178.57 0.05 1 - 29 9 ALA CA C 54.77 0.05 1 - 30 9 ALA N N 119.85 0.05 1 - 31 10 GLU H H 8.34 0.01 1 - 32 10 GLU C C 178.81 0.05 1 - 33 10 GLU CA C 59.84 0.05 1 - 34 10 GLU N N 118.12 0.05 1 - 35 11 VAL H H 8.17 0.01 1 - 36 11 VAL C C 179.41 0.05 1 - 37 11 VAL CA C 65.92 0.05 1 - 38 11 VAL N N 118.57 0.05 1 - 39 12 ARG H H 8.46 0.01 1 - 40 12 ARG C C 180.63 0.05 1 - 41 12 ARG CA C 60.20 0.05 1 - 42 12 ARG N N 118.56 0.05 1 - 43 13 MET H H 9.03 0.01 1 - 44 13 MET C C 177.85 0.05 1 - 45 13 MET CA C 61.55 0.05 1 - 46 13 MET N N 119.30 0.05 1 - 47 14 ASP H H 8.26 0.01 1 - 48 14 ASP C C 178.99 0.05 1 - 49 14 ASP CA C 57.72 0.05 1 - 50 14 ASP N N 119.43 0.05 1 - 51 15 LYS H H 8.13 0.01 1 - 52 15 LYS C C 179.80 0.05 1 - 53 15 LYS CA C 59.46 0.05 1 - 54 15 LYS N N 118.67 0.05 1 - 55 16 CYS H H 7.85 0.01 1 - 56 16 CYS C C 177.97 0.05 1 - 57 16 CYS CA C 63.16 0.05 1 - 58 16 CYS N N 118.50 0.05 1 - 59 17 VAL H H 7.98 0.01 1 - 60 17 VAL C C 177.89 0.05 1 - 61 17 VAL CA C 67.00 0.05 1 - 62 17 VAL N N 120.83 0.05 1 - 63 18 GLU H H 8.62 0.01 1 - 64 18 GLU C C 179.01 0.05 1 - 65 18 GLU CA C 58.98 0.05 1 - 66 18 GLU N N 118.59 0.05 1 - 67 19 ALA H H 8.41 0.01 1 - 68 19 ALA C C 180.26 0.05 1 - 69 19 ALA CA C 55.13 0.05 1 - 70 19 ALA N N 121.59 0.05 1 - 71 20 PHE H H 7.55 0.01 1 - 72 20 PHE C C 176.39 0.05 1 - 73 20 PHE CA C 59.71 0.05 1 - 74 20 PHE N N 119.05 0.05 1 - 75 21 LYS H H 8.34 0.01 1 - 76 21 LYS C C 179.85 0.05 1 - 77 21 LYS CA C 60.20 0.05 1 - 78 21 LYS N N 118.12 0.05 1 - 79 22 THR H H 8.66 0.01 1 - 80 22 THR C C 176.98 0.05 1 - 81 22 THR CA C 66.52 0.05 1 - 82 22 THR N N 116.75 0.05 1 - 83 23 GLN H H 8.11 0.01 1 - 84 23 GLN C C 180.36 0.05 1 - 85 23 GLN CA C 59.50 0.05 1 - 86 23 GLN N N 122.35 0.05 1 - 87 24 ILE H H 8.14 0.01 1 - 88 24 ILE C C 178.18 0.05 1 - 89 24 ILE CA C 64.23 0.05 1 - 90 24 ILE N N 112.24 0.05 1 - 91 25 SER H H 7.59 0.01 1 - 92 25 SER C C 174.91 0.05 1 - 93 25 SER CA C 60.64 0.05 1 - 94 25 SER N N 117.33 0.05 1 - 95 26 LYS H H 7.07 0.01 1 - 96 26 LYS C C 176.22 0.05 1 - 97 26 LYS CA C 56.26 0.05 1 - 98 26 LYS N N 117.62 0.05 1 - 99 27 ILE H H 7.14 0.01 1 - 100 27 ILE C C 174.85 0.05 1 - 101 27 ILE CA C 60.27 0.05 1 - 102 27 ILE N N 119.38 0.05 1 - 103 28 ARG H H 8.48 0.01 1 - 104 28 ARG C C 175.39 0.05 1 - 105 28 ARG CA C 55.67 0.05 1 - 106 28 ARG N N 128.62 0.05 1 - 107 29 THR H H 8.30 0.01 1 - 108 29 THR C C 174.25 0.05 1 - 109 29 THR CA C 60.75 0.05 1 - 110 29 THR N N 112.88 0.05 1 - 111 30 GLY H H 8.59 0.01 1 - 112 30 GLY C C 173.12 0.05 1 - 113 30 GLY CA C 45.28 0.05 1 - 114 30 GLY N N 107.50 0.05 1 - 115 31 ARG H H 7.80 0.01 1 - 116 31 ARG C C 175.81 0.05 1 - 117 31 ARG CA C 54.99 0.05 1 - 118 31 ARG N N 119.18 0.05 1 - 119 32 ALA H H 8.50 0.01 1 - 120 32 ALA C C 175.52 0.05 1 - 121 32 ALA CA C 53.03 0.05 1 - 122 32 ALA N N 126.02 0.05 1 - 123 33 SER H H 7.11 0.01 1 - 124 33 SER C C 173.24 0.05 1 - 125 33 SER CA C 54.66 0.05 1 - 127 34 PRO C C 176.79 0.05 1 - 128 34 PRO CA C 64.95 0.05 1 - 129 35 SER H H 7.74 0.01 1 - 130 35 SER C C 176.00 0.05 1 - 131 35 SER CA C 59.52 0.05 1 - 132 35 SER N N 110.54 0.05 1 - 133 36 LEU H H 7.55 0.01 1 - 134 36 LEU C C 177.21 0.05 1 - 135 36 LEU CA C 57.41 0.05 1 - 136 36 LEU N N 122.43 0.05 1 - 137 37 LEU H H 7.52 0.01 1 - 138 37 LEU C C 176.99 0.05 1 - 139 37 LEU CA C 53.20 0.05 1 - 140 37 LEU N N 111.46 0.05 1 - 141 38 ASP H H 7.55 0.01 1 - 142 38 ASP C C 177.17 0.05 1 - 143 38 ASP CA C 56.98 0.05 1 - 144 38 ASP N N 119.05 0.05 1 - 145 39 GLY H H 8.71 0.01 1 - 146 39 GLY C C 174.25 0.05 1 - 147 39 GLY CA C 44.75 0.05 1 - 148 39 GLY N N 107.21 0.05 1 - 149 40 ILE H H 7.32 0.01 1 - 150 40 ILE C C 175.33 0.05 1 - 151 40 ILE CA C 60.60 0.05 1 - 152 40 ILE N N 120.19 0.05 1 - 153 41 VAL H H 8.50 0.01 1 - 154 41 VAL C C 174.05 0.05 1 - 155 41 VAL CA C 60.35 0.05 1 - 156 41 VAL N N 126.61 0.05 1 - 157 42 VAL H H 8.92 0.01 1 - 158 42 VAL C C 175.18 0.05 1 - 159 42 VAL CA C 59.81 0.05 1 - 160 42 VAL N N 123.39 0.05 1 - 161 43 GLU H H 8.74 0.01 1 - 162 43 GLU C C 174.39 0.05 1 - 163 43 GLU CA C 57.07 0.05 1 - 164 43 GLU N N 127.25 0.05 1 - 165 44 TYR H H 8.18 0.01 1 - 166 44 TYR C C 174.38 0.05 1 - 167 44 TYR CA C 56.36 0.05 1 - 168 44 TYR N N 128.04 0.05 1 - 169 45 TYR H H 8.86 0.01 1 - 170 45 TYR C C 176.34 0.05 1 - 171 45 TYR CA C 59.53 0.05 1 - 172 45 TYR N N 126.18 0.05 1 - 173 46 GLY H H 8.33 0.01 1 - 174 46 GLY C C 174.16 0.05 1 - 175 46 GLY CA C 45.29 0.05 1 - 176 46 GLY N N 102.32 0.05 1 - 177 47 THR H H 7.76 0.01 1 - 178 47 THR C C 173.23 0.05 1 - 179 47 THR CA C 59.65 0.05 1 - 181 48 PRO C C 175.86 0.05 1 - 182 48 PRO CA C 63.47 0.05 1 - 183 49 THR H H 9.17 0.01 1 - 184 49 THR C C 170.84 0.05 1 - 185 49 THR CA C 60.67 0.05 1 - 187 50 PRO C C 177.31 0.05 1 - 188 50 PRO CA C 63.36 0.05 1 - 189 51 LEU H H 8.11 0.01 1 - 190 51 LEU C C 178.01 0.05 1 - 191 51 LEU CA C 58.74 0.05 1 - 192 51 LEU N N 123.74 0.05 1 - 193 52 ARG H H 8.71 0.01 1 - 194 52 ARG C C 176.68 0.05 1 - 195 52 ARG CA C 57.71 0.05 1 - 196 52 ARG N N 112.72 0.05 1 - 197 53 GLN H H 7.78 0.01 1 - 198 53 GLN C C 175.97 0.05 1 - 199 53 GLN CA C 56.66 0.05 1 - 200 53 GLN N N 114.88 0.05 1 - 201 54 LEU H H 7.80 0.01 1 - 202 54 LEU C C 174.81 0.05 1 - 203 54 LEU CA C 54.14 0.05 1 - 204 54 LEU N N 116.38 0.05 1 - 205 55 ALA H H 7.51 0.01 1 - 206 55 ALA C C 174.44 0.05 1 - 207 55 ALA CA C 50.39 0.05 1 - 208 55 ALA N N 121.77 0.05 1 - 209 56 SER H H 8.05 0.01 1 - 210 56 SER C C 174.02 0.05 1 - 211 56 SER CA C 56.24 0.05 1 - 212 56 SER N N 112.74 0.05 1 - 213 57 VAL H H 8.55 0.01 1 - 214 57 VAL C C 174.86 0.05 1 - 215 57 VAL CA C 61.32 0.05 1 - 216 57 VAL N N 125.79 0.05 1 - 217 58 THR H H 9.14 0.01 1 - 218 58 THR C C 172.84 0.05 1 - 219 58 THR CA C 59.48 0.05 1 - 220 58 THR N N 118.01 0.05 1 - 221 59 VAL H H 8.66 0.01 1 - 222 59 VAL C C 175.60 0.05 1 - 223 59 VAL CA C 62.48 0.05 1 - 224 59 VAL N N 120.99 0.05 1 - 225 60 GLU H H 8.58 0.01 1 - 226 60 GLU C C 175.97 0.05 1 - 227 60 GLU CA C 57.22 0.05 1 - 228 60 GLU N N 129.51 0.05 1 - 229 61 ASP H H 8.39 0.01 1 - 230 61 ASP C C 175.33 0.05 1 - 231 61 ASP CA C 53.36 0.05 1 - 232 61 ASP N N 115.56 0.05 1 - 233 62 SER H H 8.40 0.01 1 - 234 62 SER C C 174.19 0.05 1 - 235 62 SER CA C 61.55 0.05 1 - 236 62 SER N N 108.72 0.05 1 - 237 63 ARG H H 8.37 0.01 1 - 238 63 ARG C C 174.99 0.05 1 - 239 63 ARG CA C 55.33 0.05 1 - 240 63 ARG N N 117.45 0.05 1 - 241 64 THR H H 7.61 0.01 1 - 242 64 THR C C 173.64 0.05 1 - 243 64 THR CA C 62.85 0.05 1 - 244 64 THR N N 115.93 0.05 1 - 245 65 LEU H H 8.37 0.01 1 - 246 65 LEU C C 174.57 0.05 1 - 247 65 LEU CA C 53.04 0.05 1 - 248 65 LEU N N 125.08 0.05 1 - 249 66 LYS H H 9.22 0.01 1 - 250 66 LYS C C 174.01 0.05 1 - 251 66 LYS CA C 55.05 0.05 1 - 252 66 LYS N N 122.41 0.05 1 - 253 67 ILE H H 9.39 0.01 1 - 254 67 ILE C C 174.22 0.05 1 - 255 67 ILE CA C 59.76 0.05 1 - 256 67 ILE N N 126.39 0.05 1 - 257 68 ASN H H 8.67 0.01 1 - 258 68 ASN C C 173.65 0.05 1 - 259 68 ASN CA C 52.15 0.05 1 - 260 68 ASN N N 125.81 0.05 1 - 261 69 VAL H H 8.65 0.01 1 - 262 69 VAL C C 176.26 0.05 1 - 263 69 VAL CA C 61.84 0.05 1 - 264 69 VAL N N 123.42 0.05 1 - 265 70 PHE H H 7.80 0.01 1 - 266 70 PHE C C 176.41 0.05 1 - 267 70 PHE CA C 58.69 0.05 1 - 268 70 PHE N N 124.52 0.05 1 - 269 71 ASP H H 8.83 0.01 1 - 270 71 ASP C C 176.57 0.05 1 - 271 71 ASP CA C 51.89 0.05 1 - 272 71 ASP N N 118.54 0.05 1 - 273 72 ARG H H 8.89 0.01 1 - 274 72 ARG C C 178.67 0.05 1 - 275 72 ARG CA C 59.06 0.05 1 - 276 72 ARG N N 124.20 0.05 1 - 277 73 SER H H 8.63 0.01 1 - 278 73 SER C C 175.83 0.05 1 - 279 73 SER CA C 61.02 0.05 1 - 280 73 SER N N 115.44 0.05 1 - 281 74 MET H H 8.31 0.01 1 - 282 74 MET C C 176.88 0.05 1 - 283 74 MET CA C 53.93 0.05 1 - 284 74 MET N N 118.12 0.05 1 - 285 75 SER H H 7.72 0.01 1 - 286 75 SER C C 173.02 0.05 1 - 287 75 SER CA C 64.40 0.05 1 - 289 76 PRO C C 179.20 0.05 1 - 290 76 PRO CA C 66.17 0.05 1 - 291 77 ALA H H 7.57 0.01 1 - 292 77 ALA C C 181.16 0.05 1 - 293 77 ALA CA C 54.83 0.05 1 - 294 77 ALA N N 119.26 0.05 1 - 295 78 VAL H H 8.23 0.01 1 - 296 78 VAL C C 176.93 0.05 1 - 297 78 VAL CA C 66.65 0.05 1 - 298 78 VAL N N 119.71 0.05 1 - 299 79 GLU H H 8.55 0.01 1 - 300 79 GLU C C 178.05 0.05 1 - 301 79 GLU CA C 60.74 0.05 1 - 302 79 GLU N N 118.68 0.05 1 - 303 80 LYS H H 8.16 0.01 1 - 304 80 LYS C C 178.57 0.05 1 - 305 80 LYS CA C 59.34 0.05 1 - 306 80 LYS N N 117.13 0.05 1 - 307 81 ALA H H 7.80 0.01 1 - 308 81 ALA C C 180.59 0.05 1 - 309 81 ALA CA C 54.65 0.05 1 - 310 81 ALA N N 120.85 0.05 1 - 311 82 ILE H H 8.05 0.01 1 - 312 82 ILE C C 178.88 0.05 1 - 313 82 ILE CA C 65.06 0.05 1 - 314 82 ILE N N 116.75 0.05 1 - 315 83 MET H H 8.23 0.01 1 - 316 83 MET C C 176.80 0.05 1 - 317 83 MET CA C 58.83 0.05 1 - 318 83 MET N N 119.70 0.05 1 - 319 84 ALA H H 7.91 0.01 1 - 320 84 ALA C C 177.78 0.05 1 - 321 84 ALA CA C 52.58 0.05 1 - 322 84 ALA N N 118.03 0.05 1 - 323 85 SER H H 7.26 0.01 1 - 324 85 SER C C 174.34 0.05 1 - 325 85 SER CA C 59.32 0.05 1 - 326 85 SER N N 112.91 0.05 1 - 327 86 ASP H H 8.45 0.01 1 - 328 86 ASP C C 176.21 0.05 1 - 329 86 ASP CA C 54.64 0.05 1 - 330 86 ASP N N 120.29 0.05 1 - 331 87 LEU H H 7.88 0.01 1 - 332 87 LEU C C 177.61 0.05 1 - 333 87 LEU CA C 55.79 0.05 1 - 334 87 LEU N N 117.92 0.05 1 - 335 88 GLY H H 8.06 0.01 1 - 336 88 GLY C C 174.01 0.05 1 - 337 88 GLY CA C 46.51 0.05 1 - 338 88 GLY N N 107.32 0.05 1 - 339 89 LEU H H 7.99 0.01 1 - 340 89 LEU C C 175.66 0.05 1 - 341 89 LEU CA C 53.27 0.05 1 - 342 89 LEU N N 117.90 0.05 1 - 343 90 ASN H H 8.94 0.01 1 - 344 90 ASN C C 172.25 0.05 1 - 345 90 ASN CA C 50.37 0.05 1 - 347 91 PRO C C 175.03 0.05 1 - 348 91 PRO CA C 62.10 0.05 1 - 349 92 ASN H H 8.95 0.01 1 - 350 92 ASN C C 174.03 0.05 1 - 351 92 ASN CA C 52.58 0.05 1 - 352 92 ASN N N 116.87 0.05 1 - 353 93 SER H H 8.79 0.01 1 - 354 93 SER C C 173.48 0.05 1 - 355 93 SER CA C 57.81 0.05 1 - 356 93 SER N N 117.97 0.05 1 - 357 94 ALA H H 8.45 0.01 1 - 358 94 ALA C C 177.18 0.05 1 - 359 94 ALA CA C 51.85 0.05 1 - 360 94 ALA N N 126.95 0.05 1 - 361 95 GLY H H 8.72 0.01 1 - 362 95 GLY C C 174.82 0.05 1 - 363 95 GLY CA C 46.32 0.05 1 - 364 95 GLY N N 111.93 0.05 1 - 365 96 SER H H 8.86 0.01 1 - 366 96 SER C C 172.97 0.05 1 - 367 96 SER CA C 59.10 0.05 1 - 368 96 SER N N 120.34 0.05 1 - 369 97 ASP H H 7.90 0.01 1 - 370 97 ASP C C 175.00 0.05 1 - 371 97 ASP CA C 53.55 0.05 1 - 372 97 ASP N N 119.40 0.05 1 - 373 98 ILE H H 8.61 0.01 1 - 374 98 ILE C C 174.75 0.05 1 - 375 98 ILE CA C 60.56 0.05 1 - 376 98 ILE N N 121.38 0.05 1 - 377 99 ARG H H 8.92 0.01 1 - 378 99 ARG C C 175.44 0.05 1 - 379 99 ARG CA C 54.58 0.05 1 - 380 99 ARG N N 126.02 0.05 1 - 381 100 VAL H H 9.02 0.01 1 - 382 100 VAL C C 172.23 0.05 1 - 383 100 VAL CA C 58.71 0.05 1 - 385 101 PRO C C 176.26 0.05 1 - 386 101 PRO CA C 61.56 0.05 1 - 387 102 LEU H H 8.80 0.01 1 - 391 104 PRO C C 177.19 0.05 1 - 392 104 PRO CA C 62.19 0.05 1 - 393 105 LEU H H 8.81 0.01 1 - 394 105 LEU C C 177.60 0.05 1 - 395 105 LEU CA C 54.85 0.05 1 - 396 105 LEU N N 122.41 0.05 1 - 397 106 THR H H 7.66 0.01 1 - 398 106 THR C C 175.05 0.05 1 - 399 106 THR CA C 60.37 0.05 1 - 400 106 THR N N 112.43 0.05 1 - 401 107 GLU H H 9.00 0.01 1 - 402 107 GLU C C 178.79 0.05 1 - 403 107 GLU CA C 59.53 0.05 1 - 404 107 GLU N N 121.12 0.05 1 - 405 108 GLU H H 8.70 0.01 1 - 406 108 GLU C C 178.37 0.05 1 - 407 108 GLU CA C 59.59 0.05 1 - 408 108 GLU N N 117.33 0.05 1 - 409 109 ARG H H 7.70 0.01 1 - 410 109 ARG C C 178.44 0.05 1 - 411 109 ARG CA C 58.14 0.05 1 - 412 109 ARG N N 119.21 0.05 1 - 413 110 ARG H H 8.60 0.01 1 - 414 110 ARG C C 179.57 0.05 1 - 415 110 ARG CA C 60.64 0.05 1 - 416 110 ARG N N 118.94 0.05 1 - 417 111 LYS H H 8.19 0.01 1 - 418 111 LYS C C 179.38 0.05 1 - 419 111 LYS CA C 59.97 0.05 1 - 420 111 LYS N N 120.19 0.05 1 - 421 112 ASP H H 8.14 0.01 1 - 422 112 ASP C C 178.98 0.05 1 - 423 112 ASP CA C 57.52 0.05 1 - 424 112 ASP N N 121.07 0.05 1 - 425 113 LEU H H 8.74 0.01 1 - 426 113 LEU C C 178.88 0.05 1 - 427 113 LEU CA C 57.65 0.05 1 - 428 113 LEU N N 118.29 0.05 1 - 429 114 THR H H 8.14 0.01 1 - 430 114 THR C C 175.63 0.05 1 - 431 114 THR CA C 67.31 0.05 1 - 432 114 THR N N 115.57 0.05 1 - 433 115 LYS H H 7.61 0.01 1 - 434 115 LYS C C 180.06 0.05 1 - 435 115 LYS CA C 60.06 0.05 1 - 436 115 LYS N N 120.73 0.05 1 - 437 116 ILE H H 7.93 0.01 1 - 438 116 ILE C C 179.43 0.05 1 - 439 116 ILE CA C 64.99 0.05 1 - 440 116 ILE N N 120.32 0.05 1 - 441 117 VAL H H 8.44 0.01 1 - 442 117 VAL C C 178.18 0.05 1 - 443 117 VAL CA C 66.00 0.05 1 - 444 117 VAL N N 117.43 0.05 1 - 445 118 ARG H H 8.34 0.01 1 - 446 118 ARG C C 180.20 0.05 1 - 447 118 ARG CA C 60.47 0.05 1 - 448 118 ARG N N 119.91 0.05 1 - 449 119 GLY H H 8.33 0.01 1 - 450 119 GLY C C 176.99 0.05 1 - 451 119 GLY CA C 47.03 0.05 1 - 452 119 GLY N N 109.06 0.05 1 - 453 120 GLU H H 8.41 0.01 1 - 454 120 GLU C C 179.39 0.05 1 - 455 120 GLU CA C 58.66 0.05 1 - 456 120 GLU N N 122.04 0.05 1 - 457 121 ALA H H 8.59 0.01 1 - 458 121 ALA C C 178.62 0.05 1 - 459 121 ALA CA C 54.71 0.05 1 - 460 121 ALA N N 123.93 0.05 1 - 461 122 GLU H H 7.77 0.01 1 - 462 122 GLU C C 178.17 0.05 1 - 463 122 GLU CA C 58.80 0.05 1 - 464 122 GLU N N 118.10 0.05 1 - 465 123 GLN H H 7.80 0.01 1 - 466 123 GLN C C 178.74 0.05 1 - 467 123 GLN CA C 58.73 0.05 1 - 468 123 GLN N N 116.38 0.05 1 - 469 124 ALA H H 7.71 0.01 1 - 470 124 ALA C C 178.54 0.05 1 - 471 124 ALA CA C 54.78 0.05 1 - 472 124 ALA N N 122.58 0.05 1 - 473 125 ARG H H 8.37 0.01 1 - 474 125 ARG C C 178.64 0.05 1 - 475 125 ARG CA C 60.50 0.05 1 - 476 125 ARG N N 117.44 0.05 1 - 477 126 VAL H H 8.33 0.01 1 - 478 126 VAL C C 178.04 0.05 1 - 479 126 VAL CA C 66.28 0.05 1 - 480 126 VAL N N 118.47 0.05 1 - 481 127 ALA H H 7.96 0.01 1 - 482 127 ALA C C 181.26 0.05 1 - 483 127 ALA CA C 55.51 0.05 1 - 484 127 ALA N N 121.81 0.05 1 - 485 128 VAL H H 8.35 0.01 1 - 486 128 VAL C C 178.26 0.05 1 - 487 128 VAL CA C 67.35 0.05 1 - 488 128 VAL N N 119.04 0.05 1 - 489 129 ARG H H 8.45 0.01 1 - 490 129 ARG C C 179.43 0.05 1 - 491 129 ARG CA C 60.24 0.05 1 - 492 129 ARG N N 119.08 0.05 1 - 493 130 ASN H H 8.66 0.01 1 - 494 130 ASN C C 177.63 0.05 1 - 495 130 ASN CA C 55.62 0.05 1 - 496 130 ASN N N 120.98 0.05 1 - 497 131 VAL H H 7.80 0.01 1 - 498 131 VAL C C 177.66 0.05 1 - 499 131 VAL CA C 66.56 0.05 1 - 500 131 VAL N N 122.25 0.05 1 - 501 132 ARG H H 7.66 0.01 1 - 502 132 ARG C C 176.53 0.05 1 - 503 132 ARG CA C 59.27 0.05 1 - 504 132 ARG N N 119.62 0.05 1 - 505 133 ARG H H 7.78 0.01 1 - 506 133 ARG C C 177.89 0.05 1 - 507 133 ARG CA C 59.01 0.05 1 - 508 133 ARG N N 117.36 0.05 1 - 509 134 ASP H H 7.98 0.01 1 - 510 134 ASP C C 178.07 0.05 1 - 511 134 ASP CA C 57.33 0.05 1 - 512 134 ASP N N 118.28 0.05 1 - 513 135 ALA H H 8.54 0.01 1 - 514 135 ALA C C 178.94 0.05 1 - 515 135 ALA CA C 55.12 0.05 1 - 516 135 ALA N N 120.94 0.05 1 - 517 136 ASN H H 8.47 0.01 1 - 518 136 ASN C C 179.35 0.05 1 - 519 136 ASN CA C 55.29 0.05 1 - 520 136 ASN N N 115.21 0.05 1 - 521 137 ASP H H 8.63 0.01 1 - 522 137 ASP C C 179.40 0.05 1 - 523 137 ASP CA C 57.46 0.05 1 - 524 137 ASP N N 121.53 0.05 1 - 525 138 LYS H H 8.17 0.01 1 - 526 138 LYS C C 179.78 0.05 1 - 527 138 LYS CA C 59.73 0.05 1 - 528 138 LYS N N 122.06 0.05 1 - 529 139 VAL H H 8.11 0.01 1 - 530 139 VAL C C 177.88 0.05 1 - 531 139 VAL CA C 67.24 0.05 1 - 532 139 VAL N N 120.88 0.05 1 - 533 140 LYS H H 8.26 0.01 1 - 534 140 LYS C C 179.56 0.05 1 - 535 140 LYS CA C 58.19 0.05 1 - 536 140 LYS N N 119.14 0.05 1 - 537 141 ALA H H 7.70 0.01 1 - 538 141 ALA C C 180.03 0.05 1 - 539 141 ALA CA C 55.09 0.05 1 - 540 141 ALA N N 121.21 0.05 1 - 541 142 LEU H H 7.40 0.01 1 - 542 142 LEU C C 179.34 0.05 1 - 543 142 LEU CA C 57.38 0.05 1 - 544 142 LEU N N 117.43 0.05 1 - 545 143 LEU H H 7.90 0.01 1 - 546 143 LEU C C 180.92 0.05 1 - 547 143 LEU CA C 57.83 0.05 1 - 548 143 LEU N N 120.53 0.05 1 - 549 144 LYS H H 8.43 0.01 1 - 550 144 LYS C C 177.68 0.05 1 - 551 144 LYS CA C 59.20 0.05 1 - 552 144 LYS N N 122.40 0.05 1 - 553 145 ASP H H 7.50 0.01 1 - 554 145 ASP C C 174.42 0.05 1 - 555 145 ASP CA C 53.77 0.05 1 - 556 145 ASP N N 115.33 0.05 1 - 557 146 LYS H H 8.18 0.01 1 - 558 146 LYS C C 176.23 0.05 1 - 559 146 LYS CA C 57.35 0.05 1 - 560 146 LYS N N 113.63 0.05 1 - 561 147 GLU H H 8.47 0.01 1 - 562 147 GLU C C 176.03 0.05 1 - 563 147 GLU CA C 57.50 0.05 1 - 564 147 GLU N N 115.21 0.05 1 - 565 148 ILE H H 7.16 0.01 1 - 566 148 ILE C C 173.59 0.05 1 - 567 148 ILE CA C 58.60 0.05 1 - 568 148 ILE N N 108.35 0.05 1 - 569 149 SER H H 9.10 0.01 1 - 570 149 SER C C 175.55 0.05 1 - 571 149 SER CA C 56.38 0.05 1 - 572 149 SER N N 115.51 0.05 1 - 573 150 GLU H H 9.09 0.01 1 - 574 150 GLU C C 179.02 0.05 1 - 575 150 GLU CA C 59.88 0.05 1 - 576 150 GLU N N 119.89 0.05 1 - 577 151 ASP H H 8.33 0.01 1 - 578 151 ASP C C 178.01 0.05 1 - 579 151 ASP CA C 57.42 0.05 1 - 580 151 ASP N N 118.89 0.05 1 - 581 152 ASP H H 7.93 0.01 1 - 582 152 ASP C C 178.78 0.05 1 - 583 152 ASP CA C 57.20 0.05 1 - 584 152 ASP N N 119.90 0.05 1 - 585 153 ASP H H 7.84 0.01 1 - 586 153 ASP C C 176.75 0.05 1 - 587 153 ASP CA C 57.36 0.05 1 - 588 153 ASP N N 119.91 0.05 1 - 589 154 ARG H H 8.08 0.01 1 - 590 154 ARG C C 179.00 0.05 1 - 591 154 ARG CA C 59.84 0.05 1 - 592 154 ARG N N 119.23 0.05 1 - 593 155 ARG H H 8.22 0.01 1 - 594 155 ARG C C 178.67 0.05 1 - 595 155 ARG CA C 59.26 0.05 1 - 596 155 ARG N N 118.33 0.05 1 - 597 156 SER H H 8.10 0.01 1 - 598 156 SER C C 176.98 0.05 1 - 599 156 SER CA C 61.23 0.05 1 - 600 156 SER N N 113.46 0.05 1 - 601 157 GLN H H 8.40 0.01 1 - 602 157 GLN C C 180.00 0.05 1 - 603 157 GLN CA C 59.64 0.05 1 - 604 157 GLN N N 118.86 0.05 1 - 605 158 ASP H H 7.77 0.01 1 - 606 158 ASP C C 178.13 0.05 1 - 607 158 ASP CA C 57.37 0.05 1 - 608 158 ASP N N 120.17 0.05 1 - 609 159 ASP H H 8.36 0.01 1 - 610 159 ASP C C 179.56 0.05 1 - 611 159 ASP CA C 57.66 0.05 1 - 612 159 ASP N N 121.20 0.05 1 - 613 160 VAL H H 9.14 0.01 1 - 614 160 VAL C C 179.56 0.05 1 - 615 160 VAL CA C 66.36 0.05 1 - 616 160 VAL N N 119.58 0.05 1 - 617 161 GLN H H 8.66 0.01 1 - 618 161 GLN C C 177.41 0.05 1 - 619 161 GLN CA C 58.99 0.05 1 - 620 161 GLN N N 125.41 0.05 1 - 621 162 LYS H H 8.11 0.01 1 - 622 162 LYS C C 180.72 0.05 1 - 623 162 LYS CA C 60.00 0.05 1 - 624 162 LYS N N 119.59 0.05 1 - 625 163 LEU H H 7.78 0.01 1 - 626 163 LEU C C 179.12 0.05 1 - 627 163 LEU CA C 57.86 0.05 1 - 628 163 LEU N N 119.41 0.05 1 - 629 164 THR H H 8.08 0.01 1 - 630 164 THR C C 175.62 0.05 1 - 631 164 THR CA C 67.03 0.05 1 - 632 164 THR N N 118.14 0.05 1 - 633 165 ASP H H 8.69 0.01 1 - 634 165 ASP C C 178.97 0.05 1 - 635 165 ASP CA C 57.25 0.05 1 - 636 165 ASP N N 120.33 0.05 1 - 637 166 ALA H H 7.89 0.01 1 - 638 166 ALA C C 180.01 0.05 1 - 639 166 ALA CA C 54.88 0.05 1 - 640 166 ALA N N 120.97 0.05 1 - 641 167 ALA H H 8.06 0.01 1 - 642 167 ALA C C 179.81 0.05 1 - 643 167 ALA CA C 55.35 0.05 1 - 644 167 ALA N N 121.96 0.05 1 - 645 168 ILE H H 8.70 0.01 1 - 646 168 ILE C C 178.37 0.05 1 - 647 168 ILE CA C 64.24 0.05 1 - 648 168 ILE N N 117.33 0.05 1 - 649 169 LYS H H 8.18 0.01 1 - 650 169 LYS C C 179.74 0.05 1 - 651 169 LYS CA C 60.05 0.05 1 - 652 169 LYS N N 119.37 0.05 1 - 653 170 LYS H H 7.67 0.01 1 - 654 170 LYS C C 180.76 0.05 1 - 655 170 LYS CA C 60.09 0.05 1 - 656 170 LYS N N 118.57 0.05 1 - 657 171 ILE H H 8.06 0.01 1 - 658 171 ILE C C 177.05 0.05 1 - 659 171 ILE CA C 65.84 0.05 1 - 660 171 ILE N N 121.96 0.05 1 - 661 172 GLU H H 8.77 0.01 1 - 662 172 GLU C C 179.83 0.05 1 - 663 172 GLU CA C 58.77 0.05 1 - 664 172 GLU N N 117.17 0.05 1 - 665 173 ALA H H 8.34 0.01 1 - 666 173 ALA C C 179.59 0.05 1 - 667 173 ALA CA C 54.85 0.05 1 - 668 173 ALA N N 122.24 0.05 1 - 669 174 ALA H H 7.77 0.01 1 - 670 174 ALA C C 180.70 0.05 1 - 671 174 ALA CA C 54.48 0.05 1 - 672 174 ALA N N 120.17 0.05 1 - 673 175 LEU H H 8.93 0.01 1 - 674 175 LEU C C 177.19 0.05 1 - 675 175 LEU CA C 58.30 0.05 1 - 676 175 LEU N N 120.00 0.05 1 - 677 176 ALA H H 8.36 0.01 1 - 678 176 ALA C C 181.33 0.05 1 - 679 176 ALA CA C 55.04 0.05 1 - 680 176 ALA N N 120.45 0.05 1 - 681 177 ASP H H 7.99 0.01 1 - 682 177 ASP C C 178.37 0.05 1 - 683 177 ASP CA C 57.02 0.05 1 - 684 177 ASP N N 117.90 0.05 1 - 685 178 LYS H H 7.89 0.01 1 - 686 178 LYS C C 178.54 0.05 1 - 687 178 LYS CA C 56.48 0.05 1 - 688 178 LYS N N 120.96 0.05 1 - 689 179 GLU H H 9.11 0.01 1 - 690 179 GLU C C 178.82 0.05 1 - 691 179 GLU CA C 60.60 0.05 1 - 692 179 GLU N N 117.78 0.05 1 - 693 180 ALA H H 7.93 0.01 1 - 694 180 ALA C C 180.39 0.05 1 - 695 180 ALA CA C 55.02 0.05 1 - 696 180 ALA N N 119.89 0.05 1 - 697 181 GLU H H 7.72 0.01 1 - 698 181 GLU C C 179.33 0.05 1 - 699 181 GLU CA C 59.19 0.05 1 - 700 181 GLU N N 118.67 0.05 1 - 701 182 LEU H H 8.09 0.01 1 - 702 182 LEU C C 177.19 0.05 1 - 703 182 LEU CA C 56.93 0.05 1 - 704 182 LEU N N 117.46 0.05 1 - 705 183 MET H H 7.59 0.01 1 - 706 183 MET C C 176.76 0.05 1 - 707 183 MET CA C 55.72 0.05 1 - 708 183 MET N N 114.01 0.05 1 - 709 184 GLN H H 7.61 0.01 1 - 710 184 GLN C C 174.79 0.05 1 - 711 184 GLN CA C 56.36 0.05 1 - 712 184 GLN N N 117.49 0.05 1 - 713 185 PHE H H 7.67 0.01 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr5200.str.corr b/train_model/shifts/bmr5200.str.corr deleted file mode 100644 index b18f53d..0000000 --- a/train_model/shifts/bmr5200.str.corr +++ /dev/null @@ -1,1021 +0,0 @@ -data_5200 - -#Corrected using PDB structure: 1J1VA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 73 E CB 36.36 29.65 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#0.03 -0.33 0.06 0.09 -2.20 -0.02 -# -#bmr5200.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr5200.str file): -#HA CA CB CO N HN -#N/A -0.14 -0.14 +0.09 -2.20 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 +/-0.17 +/-0.18 +/-0.17 +/-0.37 +/-0.05 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.787 0.962 0.995 0.718 0.843 0.572 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.131 0.828 0.838 0.775 1.739 0.237 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Sequence-specific 1H, 13C and 15N chemical shift assignment of DnaA domain IV -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Imoto Taiji . . - - stop_ - - _BMRB_accession_number 5200 - _BMRB_flat_file_name bmr5200.str - _Entry_type new - _Submission_date 2001-11-04 - _Accession_date 2001-11-05 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 165 - '15N chemical shifts' 89 - '13C chemical shifts' 274 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Determination of the Secondary Structure in Solution of the Escherichia -coli DnaA DNA-binding Domain -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code 22322782 - _PubMed_ID 12435387 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Obita Takayuki . . - 2 Iwura Takafumi . . - 3 Su'etsugu Masayuki . . - 4 Yoshida Yoichiro . . - 5 Tanaka Yoshitsugu . . - 6 Katayama Tsutomu . . - 7 Ueda Tadashi . . - 8 Imoto Taiji . . - - stop_ - - _Journal_abbreviation "Biochem. Biophys. Res. Commun." - _Journal_volume 299 - _Journal_issue 1 - _Page_first 42 - _Page_last 48 - _Year 2002 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_DnaA - _Saveframe_category molecular_system - - _Mol_system_name "DnaA domain IV" - _Abbreviation_common DnaA - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - "DnaA domain IV" $DnaA - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'all free' - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_DnaA - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "chromosome replication initiator" - _Name_variant . - _Abbreviation_common "DnaA domain IV" - _Mol_thiol_state 'all free' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 95 - _Mol_residue_sequence -; -MVTIDNIQKTVAEYYKIKVA -DLLSKRRSRSVARPRQMAMA -LAKELTNHSLPEIGDAFGGR -DHTTVLHACRKIEQLREESH -DIKEDFSNLIRTLSS -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 VAL 3 THR 4 ILE 5 ASP - 6 ASN 7 ILE 8 GLN 9 LYS 10 THR - 11 VAL 12 ALA 13 GLU 14 TYR 15 TYR - 16 LYS 17 ILE 18 LYS 19 VAL 20 ALA - 21 ASP 22 LEU 23 LEU 24 SER 25 LYS - 26 ARG 27 ARG 28 SER 29 ARG 30 SER - 31 VAL 32 ALA 33 ARG 34 PRO 35 ARG - 36 GLN 37 MET 38 ALA 39 MET 40 ALA - 41 LEU 42 ALA 43 LYS 44 GLU 45 LEU - 46 THR 47 ASN 48 HIS 49 SER 50 LEU - 51 PRO 52 GLU 53 ILE 54 GLY 55 ASP - 56 ALA 57 PHE 58 GLY 59 GLY 60 ARG - 61 ASP 62 HIS 63 THR 64 THR 65 VAL - 66 LEU 67 HIS 68 ALA 69 CYS 70 ARG - 71 LYS 72 ILE 73 GLU 74 GLN 75 LEU - 76 ARG 77 GLU 78 GLU 79 SER 80 HIS - 81 ASP 82 ILE 83 LYS 84 GLU 85 ASP - 86 PHE 87 SER 88 ASN 89 LEU 90 ILE - 91 ARG 92 THR 93 LEU 94 SER 95 SER - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1J1V "A Chain A, Crystal Structure Of DnaaDomainiv Complexed With Dnaabox Dna" 101.06 94 98 98 3e-45 - DBJ BAB38060.1 "replication initiation protein DnaA[Escherichia coli O157:H7]" 20.34 467 99 100 7e-47 - EMBL CAC93547.1 "chromosomal replication initiatorprotein [Yersinia pestis CO92]" 20.56 462 99 100 7e-47 - EMBL CAE12296.1 "Chromosomal replication initiatorprotein DnaA [Photorhabdus luminescens subsp. laumondiiTTO1]" 20.56 462 99 100 7e-47 - EMBL CAG77337.1 "chromosomal replication initiatorprotein [Erwinia carotovora subsp. atroseptica SCRI1043]" 20.43 465 98 100 9e-47 - EMBL CAD03157.1 "chromosomal replication initiatorprotein [Salmonella enterica subsp. enterica serovarTyphi]" 20.39 466 98 100 9e-47 - GenBank AAS64144.1 "chromosomal replication initiatorprotein [Yersinia pestis biovar Medievalis str. 91001]" 20.56 462 99 100 7e-47 - GenBank AAA83958.1 "dnaA gene product" 20.39 466 99 100 7e-47 - GenBank AAM87655.1 "DNA biosynthesis protein [Yersiniapestis KIM]" 20.39 466 99 100 7e-47 - GenBank AAG58899.1 "DNA biosynthesis; initiation ofchromosome replication; can be transcription regulator[Escherichia coli O157:H7 EDL933]" 20.34 467 99 100 7e-47 - GenBank AAP18992.1 "replication initiation protein DnaA[Shigella flexneri 2a str. 2457T]" 20.34 467 99 100 7e-47 - PIR AG0497 "chromosomal replication initiator protein[imported] - Yersinia pestis (strain CO92)" 20.56 462 99 100 7e-47 - PIR IQEBV "replication initiation protein dnaA - Proteusmirabilis" 20.39 466 99 100 7e-47 - PIR E91208 "replication initiation protein DnaA[imported] - Escherichia coli (strain O157:H7, substrainRIMD 0509952)" 20.34 467 99 100 7e-47 - PIR G86054 "replication initiation protein DnaA[similarity] - Escherichia coli (strain O157:H7,substrain EDL933)" 20.34 467 99 100 7e-47 - PIR IQECDA "replication initiation protein dnaA -Escherichia coli (strain K-12)" 20.34 467 99 100 7e-47 - REF NP_407519.1 "chromosomal replication initiatorprotein [Yersinia pestis]" 20.56 462 99 100 7e-47 - REF NP_927377.1 "Chromosomal replication initiatorprotein DnaA [Photorhabdus luminescens subsp. laumondiiTTO1]" 20.56 462 99 100 7e-47 - REF NP_995267.1 "chromosomal replication initiatorprotein [Yersinia pestis biovar Medievalis str. 91001]" 20.56 462 99 100 7e-47 - REF NP_290335.1 "DNA biosynthesis; initiation ofchromosome replication; can be transcription regulator[Escherichia coli O157:H7 EDL933]" 20.34 467 99 100 7e-47 - REF NP_312664.1 "DnaA; replication initiation protein[Escherichia coli O157:H7]" 20.34 467 99 100 7e-47 - SWISS-PROT Q8Z9U7 "DNAA_YERPE Chromosomal replication initiatorprotein dnaA" 20.56 462 99 100 7e-47 - SWISS-PROT P29440 "DNAA_SERMA Chromosomal replication initiatorprotein dnaA" 20.47 464 99 100 7e-47 - SWISS-PROT P22837 "DNAA_PROMI Chromosomal replication initiatorprotein dnaA" 20.39 466 99 100 7e-47 - SWISS-PROT P03004 "DNAA_ECOLI Chromosomal replication initiatorprotein dnaA" 20.34 467 99 100 7e-47 - SWISS-PROT Q8XBZ3 "DNAA_ECO57 Chromosomal replication initiatorprotein dnaA" 20.34 467 99 100 7e-47 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $DnaA "E. coli" 562 Eubacteria . Escherichia coli - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $DnaA 'recombinant technology' . . . . . - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $DnaA 2.0 mM . - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_NMRPipe - _Saveframe_category software - - _Name NMRPipe - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model Inova - _Field_strength 600 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -1H-15N NOESY -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_Ex-cond_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 6.0 0.1 n/a - temperature 303 0.1 K - 'ionic strength' 0.1 0.01 M - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 - DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 - DSS N 15 'methyl protons' ppm 0.0 . indirect . . . . - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_shift_set_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $Ex-cond_1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name "DnaA domain IV" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 MET C C 179.39 0.05 . - 2 1 MET CA C 54.86 0.05 . - 3 2 VAL H H 8.62 0.02 . - 4 2 VAL HA H 4.44 0.02 . - 5 2 VAL C C 174.89 0.05 . - 6 2 VAL CA C 61.66 0.05 . - 7 2 VAL CB C 32.86 0.05 . - 8 2 VAL N N 124.10 0.05 . - 9 3 THR H H 8.10 0.02 . - 10 3 THR HA H 4.82 0.02 . - 11 3 THR C C 176.19 0.05 . - 12 3 THR CA C 59.06 0.05 . - 13 3 THR CB C 71.36 0.05 . - 14 3 THR N N 113.60 0.05 . - 15 4 ILE H H 9.29 0.02 . - 16 4 ILE HA H 3.52 0.02 . - 17 4 ILE C C 177.79 0.05 . - 18 4 ILE CA C 65.86 0.05 . - 19 4 ILE CB C 36.36 0.05 . - 20 4 ILE N N 121.30 0.05 . - 21 5 ASP H H 8.48 0.02 . - 22 5 ASP HA H 4.18 0.02 . - 23 5 ASP C C 177.99 0.05 . - 24 5 ASP CA C 57.36 0.05 . - 25 5 ASP CB C 40.66 0.05 . - 26 5 ASP N N 118.90 0.05 . - 27 6 ASN H H 7.80 0.02 . - 28 6 ASN HA H 4.54 0.02 . - 29 6 ASN C C 179.09 0.05 . - 30 6 ASN CA C 55.96 0.05 . - 31 6 ASN CB C 38.56 0.05 . - 32 6 ASN N N 117.30 0.05 . - 33 7 ILE H H 8.11 0.02 . - 34 7 ILE HA H 3.54 0.02 . - 35 7 ILE C C 177.39 0.05 . - 36 7 ILE CA C 66.56 0.05 . - 37 7 ILE CB C 38.16 0.05 . - 38 7 ILE N N 122.10 0.05 . - 39 8 GLN H H 8.64 0.02 . - 40 8 GLN HA H 3.54 0.02 . - 41 8 GLN C C 177.19 0.05 . - 42 8 GLN CA C 59.86 0.05 . - 43 8 GLN CB C 27.16 0.05 . - 44 8 GLN N N 116.70 0.05 . - 45 9 LYS H H 8.11 0.02 . - 46 9 LYS HA H 3.80 0.02 . - 47 9 LYS C C 178.89 0.05 . - 48 9 LYS CA C 59.76 0.05 . - 49 9 LYS CB C 32.56 0.05 . - 50 9 LYS N N 117.30 0.05 . - 51 10 THR H H 8.27 0.02 . - 52 10 THR HA H 4.13 0.02 . - 53 10 THR C C 176.99 0.05 . - 54 10 THR CA C 66.96 0.05 . - 55 10 THR CB C 67.56 0.05 . - 56 10 THR N N 116.40 0.05 . - 57 11 VAL H H 8.74 0.02 . - 58 11 VAL HA H 3.56 0.02 . - 59 11 VAL C C 178.89 0.05 . - 60 11 VAL CA C 66.96 0.05 . - 61 11 VAL CB C 31.36 0.05 . - 62 11 VAL N N 122.10 0.05 . - 63 12 ALA H H 8.34 0.02 . - 64 12 ALA HA H 3.79 0.02 . - 65 12 ALA C C 179.09 0.05 . - 66 12 ALA CA C 55.86 0.05 . - 67 12 ALA CB C 17.36 0.05 . - 68 12 ALA N N 120.80 0.05 . - 69 13 GLU H H 7.95 0.02 . - 70 13 GLU HA H 3.95 0.02 . - 71 13 GLU C C 177.99 0.05 . - 72 13 GLU CA C 59.16 0.05 . - 73 13 GLU CB C 29.36 0.05 . - 74 13 GLU N N 115.40 0.05 . - 75 14 TYR H H 8.25 0.02 . - 76 14 TYR HA H 3.93 0.02 . - 77 14 TYR C C 177.39 0.05 . - 78 14 TYR CA C 61.76 0.05 . - 79 14 TYR CB C 39.36 0.05 . - 80 14 TYR N N 121.60 0.05 . - 81 15 TYR H H 7.84 0.02 . - 82 15 TYR HA H 4.49 0.02 . - 83 15 TYR C C 173.59 0.05 . - 84 15 TYR CA C 59.16 0.05 . - 85 15 TYR CB C 36.36 0.05 . - 86 15 TYR N N 113.10 0.05 . - 87 16 LYS H H 7.90 0.02 . - 88 16 LYS HA H 4.00 0.02 . - 89 16 LYS C C 176.19 0.05 . - 90 16 LYS CA C 57.06 0.05 . - 91 16 LYS CB C 28.66 0.05 . - 92 16 LYS N N 117.30 0.05 . - 93 17 ILE H H 8.45 0.02 . - 94 17 ILE HA H 4.79 0.02 . - 95 17 ILE C C 174.69 0.05 . - 96 17 ILE CA C 59.36 0.05 . - 97 17 ILE CB C 39.56 0.05 . - 98 17 ILE N N 113.20 0.05 . - 99 18 LYS H H 8.63 0.02 . - 100 18 LYS HA H 4.71 0.02 . - 101 18 LYS C C 179.09 0.05 . - 102 18 LYS CA C 54.46 0.05 . - 103 18 LYS CB C 33.26 0.05 . - 104 18 LYS N N 117.80 0.05 . - 105 19 VAL H H 9.03 0.02 . - 106 19 VAL HA H 3.34 0.02 . - 107 19 VAL C C 178.39 0.05 . - 108 19 VAL CA C 67.56 0.05 . - 109 19 VAL CB C 31.06 0.05 . - 110 19 VAL N N 125.00 0.05 . - 111 20 ALA H H 8.50 0.02 . - 112 20 ALA HA H 3.94 0.02 . - 113 20 ALA C C 180.79 0.05 . - 114 20 ALA CA C 54.96 0.05 . - 115 20 ALA CB C 18.16 0.05 . - 116 20 ALA N N 118.60 0.05 . - 117 21 ASP H H 7.23 0.02 . - 118 21 ASP HA H 4.44 0.02 . - 119 21 ASP C C 178.99 0.05 . - 120 21 ASP CA C 57.36 0.05 . - 121 21 ASP CB C 40.76 0.05 . - 122 21 ASP N N 125.00 0.05 . - 123 22 LEU H H 7.69 0.02 . - 124 22 LEU HA H 3.93 0.02 . - 125 22 LEU C C 177.79 0.05 . - 126 22 LEU CA C 57.56 0.05 . - 127 22 LEU CB C 42.06 0.05 . - 128 22 LEU N N 118.70 0.05 . - 129 23 LEU H H 7.37 0.02 . - 130 23 LEU HA H 3.96 0.02 . - 131 23 LEU C C 177.39 0.05 . - 132 23 LEU CA C 55.96 0.05 . - 133 23 LEU CB C 41.86 0.05 . - 134 23 LEU N N 115.30 0.05 . - 135 24 SER H H 7.21 0.02 . - 136 24 SER CA C 58.66 0.05 . - 137 24 SER CB C 64.26 0.05 . - 138 24 SER N N 113.50 0.05 . - 139 25 LYS C C 176.99 0.05 . - 140 25 LYS CA C 56.06 0.05 . - 141 25 LYS CB C 32.36 0.05 . - 142 26 ARG H H 8.00 0.02 . - 143 26 ARG C C 177.09 0.05 . - 144 26 ARG CA C 57.66 0.05 . - 145 26 ARG CB C 30.86 0.05 . - 146 26 ARG N N 120.40 0.05 . - 147 27 ARG C C 176.09 0.05 . - 148 27 ARG CA C 56.16 0.05 . - 149 27 ARG CB C 30.56 0.05 . - 150 27 ARG N N 122.60 0.05 . - 151 28 SER C C 175.29 0.05 . - 152 28 SER CA C 56.06 0.05 . - 153 28 SER CB C 63.86 0.05 . - 154 28 SER N N 115.80 0.05 . - 155 29 ARG C C 177.99 0.05 . - 156 29 ARG CA C 59.46 0.05 . - 157 29 ARG N N 128.30 0.05 . - 158 30 SER C C 174.49 0.05 . - 159 30 SER CA C 60.46 0.05 . - 160 30 SER CB C 62.86 0.05 . - 161 30 SER N N 112.30 0.05 . - 162 31 VAL H H 7.21 0.02 . - 163 31 VAL HA H 4.16 0.02 . - 164 31 VAL C C 175.79 0.05 . - 165 31 VAL CA C 61.86 0.05 . - 166 31 VAL CB C 32.86 0.05 . - 167 31 VAL N N 113.40 0.05 . - 168 32 ALA H H 8.16 0.02 . - 169 32 ALA HA H 3.97 0.02 . - 170 32 ALA C C 179.49 0.05 . - 171 32 ALA CA C 55.76 0.05 . - 172 32 ALA CB C 17.86 0.05 . - 173 32 ALA N N 124.40 0.05 . - 174 33 ARG H H 8.36 0.02 . - 175 33 ARG CA C 59.86 0.05 . - 176 33 ARG CB C 26.36 0.05 . - 177 33 ARG N N 116.10 0.05 . - 178 34 PRO C C 177.39 0.05 . - 179 34 PRO CA C 65.56 0.05 . - 180 34 PRO CB C 29.86 0.05 . - 181 35 ARG H H 7.88 0.02 . - 182 35 ARG HA H 3.76 0.02 . - 183 35 ARG C C 177.89 0.05 . - 184 35 ARG CA C 60.86 0.05 . - 185 35 ARG CB C 31.46 0.05 . - 186 35 ARG N N 116.10 0.05 . - 187 36 GLN H H 8.16 0.02 . - 188 36 GLN HA H 3.80 0.02 . - 189 36 GLN C C 178.19 0.05 . - 190 36 GLN CA C 59.46 0.05 . - 191 36 GLN CB C 26.86 0.05 . - 192 36 GLN N N 118.20 0.05 . - 193 37 MET H H 8.66 0.02 . - 194 37 MET HA H 4.26 0.02 . - 195 37 MET C C 177.69 0.05 . - 196 37 MET CA C 57.56 0.05 . - 197 37 MET CB C 32.16 0.05 . - 198 37 MET N N 117.50 0.05 . - 199 38 ALA H H 8.54 0.02 . - 200 38 ALA HA H 4.00 0.02 . - 201 38 ALA C C 178.69 0.05 . - 202 38 ALA CA C 55.26 0.05 . - 203 38 ALA CB C 18.16 0.05 . - 204 38 ALA N N 119.10 0.05 . - 205 39 MET H H 7.95 0.02 . - 206 39 MET HA H 3.35 0.02 . - 207 39 MET C C 176.79 0.05 . - 208 39 MET CA C 60.46 0.05 . - 209 39 MET CB C 32.96 0.05 . - 210 39 MET N N 117.60 0.05 . - 211 40 ALA H H 8.43 0.02 . - 212 40 ALA HA H 4.54 0.02 . - 213 40 ALA C C 177.59 0.05 . - 214 40 ALA CA C 54.86 0.05 . - 215 40 ALA CB C 17.86 0.05 . - 216 40 ALA N N 120.60 0.05 . - 217 41 LEU H H 8.75 0.02 . - 218 41 LEU HA H 3.91 0.02 . - 219 41 LEU C C 178.39 0.05 . - 220 41 LEU CA C 57.86 0.05 . - 221 41 LEU CB C 42.26 0.05 . - 222 41 LEU N N 119.30 0.05 . - 223 42 ALA H H 8.22 0.02 . - 224 42 ALA HA H 3.99 0.02 . - 225 42 ALA C C 179.39 0.05 . - 226 42 ALA CA C 55.06 0.05 . - 227 42 ALA CB C 17.66 0.05 . - 228 42 ALA N N 120.80 0.05 . - 229 43 LYS H H 7.91 0.02 . - 230 43 LYS HA H 4.17 0.02 . - 231 43 LYS C C 176.99 0.05 . - 232 43 LYS CA C 58.06 0.05 . - 233 43 LYS CB C 32.36 0.05 . - 234 43 LYS N N 120.70 0.05 . - 235 44 GLU H H 7.71 0.02 . - 236 44 GLU HA H 4.19 0.02 . - 237 44 GLU C C 179.09 0.05 . - 238 44 GLU CA C 58.36 0.05 . - 239 44 GLU CB C 29.86 0.05 . - 240 44 GLU N N 115.70 0.05 . - 241 45 LEU H H 8.34 0.02 . - 242 45 LEU HA H 4.48 0.02 . - 243 45 LEU C C 176.99 0.05 . - 244 45 LEU CA C 55.16 0.05 . - 245 45 LEU CB C 44.36 0.05 . - 246 45 LEU N N 112.50 0.05 . - 247 46 THR H H 7.53 0.02 . - 248 46 THR HA H 4.46 0.02 . - 249 46 THR C C 173.39 0.05 . - 250 46 THR CA C 59.86 0.05 . - 251 46 THR CB C 71.56 0.05 . - 252 46 THR N N 108.00 0.05 . - 253 47 ASN H H 8.30 0.02 . - 254 47 ASN HA H 5.02 0.02 . - 255 47 ASN C C 176.09 0.05 . - 256 47 ASN CA C 51.56 0.05 . - 257 47 ASN CB C 38.16 0.05 . - 258 47 ASN N N 115.90 0.05 . - 259 48 HIS H H 7.65 0.02 . - 260 48 HIS HA H 4.56 0.02 . - 261 48 HIS C C 175.09 0.05 . - 262 48 HIS CA C 57.06 0.05 . - 263 48 HIS CB C 29.86 0.05 . - 264 48 HIS N N 117.00 0.05 . - 265 49 SER H H 8.48 0.02 . - 266 49 SER HA H 4.06 0.02 . - 267 49 SER C C 174.79 0.05 . - 268 49 SER CA C 57.06 0.05 . - 269 49 SER CB C 65.86 0.05 . - 270 49 SER N N 116.50 0.05 . - 271 50 LEU H H 9.08 0.02 . - 272 50 LEU CA C 60.36 0.05 . - 273 50 LEU CB C 38.86 0.05 . - 274 50 LEU N N 118.50 0.05 . - 275 51 PRO C C 179.39 0.05 . - 276 51 PRO CA C 66.06 0.05 . - 277 51 PRO CB C 31.26 0.05 . - 278 52 GLU H H 7.23 0.02 . - 279 52 GLU HA H 4.03 0.02 . - 280 52 GLU C C 180.49 0.05 . - 281 52 GLU CA C 58.86 0.05 . - 282 52 GLU CB C 29.86 0.05 . - 283 52 GLU N N 116.70 0.05 . - 284 53 ILE H H 8.39 0.02 . - 285 53 ILE HA H 3.50 0.02 . - 286 53 ILE C C 177.89 0.05 . - 287 53 ILE CA C 66.26 0.05 . - 288 53 ILE CB C 37.86 0.05 . - 289 53 ILE N N 120.20 0.05 . - 290 54 GLY H H 8.55 0.02 . - 291 54 GLY HA2 H 3.22 0.02 . - 292 54 GLY HA3 H 3.65 0.02 . - 293 54 GLY C C 177.99 0.05 . - 294 54 GLY CA C 48.66 0.05 . - 295 54 GLY N N 106.30 0.05 . - 296 55 ASP H H 8.40 0.02 . - 297 55 ASP HA H 4.26 0.02 . - 298 55 ASP C C 178.49 0.05 . - 299 55 ASP CA C 57.86 0.05 . - 300 55 ASP CB C 41.16 0.05 . - 301 55 ASP N N 122.30 0.05 . - 302 56 ALA H H 7.47 0.02 . - 303 56 ALA HA H 4.23 0.02 . - 304 56 ALA C C 177.89 0.05 . - 305 56 ALA CA C 53.26 0.05 . - 306 56 ALA CB C 18.86 0.05 . - 307 56 ALA N N 118.80 0.05 . - 308 57 PHE H H 7.77 0.02 . - 309 57 PHE HA H 4.40 0.02 . - 310 57 PHE C C 174.89 0.05 . - 311 57 PHE CA C 56.46 0.05 . - 312 57 PHE CB C 37.86 0.05 . - 313 57 PHE N N 118.10 0.05 . - 314 58 GLY H H 7.96 0.02 . - 315 58 GLY HA2 H 3.87 0.02 . - 316 58 GLY HA3 H 4.23 0.02 . - 317 58 GLY C C 175.69 0.05 . - 318 58 GLY CA C 46.46 0.05 . - 319 58 GLY N N 107.30 0.05 . - 320 59 GLY H H 7.99 0.02 . - 321 59 GLY HA2 H 4.02 0.02 . - 322 59 GLY C C 175.69 0.05 . - 323 59 GLY CA C 46.66 0.05 . - 324 59 GLY N N 106.90 0.05 . - 325 60 ARG H H 7.11 0.02 . - 326 60 ARG HA H 4.27 0.02 . - 327 60 ARG C C 175.29 0.05 . - 328 60 ARG CA C 55.66 0.05 . - 329 60 ARG CB C 31.46 0.05 . - 330 60 ARG N N 120.20 0.05 . - 331 61 ASP H H 8.26 0.02 . - 332 61 ASP HA H 4.29 0.02 . - 333 61 ASP CA C 52.96 0.05 . - 334 61 ASP CB C 42.66 0.05 . - 335 61 ASP N N 118.90 0.05 . - 336 62 HIS C C 176.99 0.05 . - 337 62 HIS CA C 58.86 0.05 . - 338 62 HIS CB C 30.56 0.05 . - 339 63 THR H H 7.40 0.02 . - 340 63 THR HA H 3.96 0.02 . - 341 63 THR C C 176.69 0.05 . - 342 63 THR CA C 65.76 0.05 . - 343 63 THR CB C 67.86 0.05 . - 344 63 THR N N 116.30 0.05 . - 345 64 THR H H 7.81 0.02 . - 346 64 THR HA H 4.27 0.02 . - 347 64 THR C C 176.89 0.05 . - 348 64 THR CA C 66.36 0.05 . - 349 64 THR CB C 67.16 0.05 . - 350 64 THR N N 120.00 0.05 . - 351 65 VAL H H 7.41 0.02 . - 352 65 VAL HA H 3.89 0.02 . - 353 65 VAL C C 179.89 0.05 . - 354 65 VAL CA C 65.66 0.05 . - 355 65 VAL CB C 31.86 0.05 . - 356 65 VAL N N 122.30 0.05 . - 357 66 LEU H H 8.25 0.02 . - 358 66 LEU HA H 3.93 0.02 . - 359 66 LEU C C 179.09 0.05 . - 360 66 LEU CA C 58.46 0.05 . - 361 66 LEU CB C 41.66 0.05 . - 362 66 LEU N N 121.50 0.05 . - 363 67 HIS H H 8.28 0.02 . - 364 67 HIS HA H 4.25 0.02 . - 365 67 HIS C C 177.79 0.05 . - 366 67 HIS CA C 59.16 0.05 . - 367 67 HIS CB C 29.86 0.05 . - 368 67 HIS N N 116.30 0.05 . - 369 68 ALA H H 7.95 0.02 . - 370 68 ALA HA H 3.92 0.02 . - 371 68 ALA C C 178.99 0.05 . - 372 68 ALA CA C 55.66 0.05 . - 373 68 ALA CB C 19.46 0.05 . - 374 68 ALA N N 121.90 0.05 . - 375 69 CYS H H 8.19 0.02 . - 376 69 CYS HA H 3.88 0.02 . - 377 69 CYS C C 177.79 0.05 . - 378 69 CYS CA C 64.36 0.05 . - 379 69 CYS CB C 26.36 0.05 . - 380 69 CYS N N 114.60 0.05 . - 381 70 ARG H H 8.20 0.02 . - 382 70 ARG HA H 4.02 0.02 . - 383 70 ARG C C 177.09 0.05 . - 384 70 ARG CA C 58.56 0.05 . - 385 70 ARG CB C 29.96 0.05 . - 386 70 ARG N N 119.40 0.05 . - 387 71 LYS H H 8.34 0.02 . - 388 71 LYS HA H 4.05 0.02 . - 389 71 LYS C C 178.89 0.05 . - 390 71 LYS CA C 57.86 0.05 . - 391 71 LYS CB C 30.86 0.05 . - 392 71 LYS N N 120.70 0.05 . - 393 72 ILE H H 8.10 0.02 . - 394 72 ILE HA H 3.89 0.02 . - 395 72 ILE C C 177.59 0.05 . - 396 72 ILE CA C 60.86 0.05 . - 397 72 ILE CB C 34.16 0.05 . - 398 72 ILE N N 118.00 0.05 . - 399 73 GLU H H 7.91 0.02 . - 400 73 GLU HA H 3.65 0.02 . - 401 73 GLU C C 178.79 0.05 . - 402 73 GLU CA C 59.86 0.05 . - 403 73 GLU CB C 36.16 0.05 . - 404 73 GLU N N 120.30 0.05 . - 405 74 GLN H H 7.65 0.02 . - 406 74 GLN HA H 4.04 0.02 . - 407 74 GLN C C 179.39 0.05 . - 408 74 GLN CA C 58.46 0.05 . - 409 74 GLN CB C 33.16 0.05 . - 410 74 GLN N N 117.70 0.05 . - 411 75 LEU H H 8.73 0.02 . - 412 75 LEU HA H 4.04 0.02 . - 413 75 LEU C C 179.09 0.05 . - 414 75 LEU CA C 57.86 0.05 . - 415 75 LEU CB C 42.66 0.05 . - 416 75 LEU N N 119.80 0.05 . - 417 76 ARG H H 8.49 0.02 . - 418 76 ARG HA H 3.72 0.02 . - 419 76 ARG C C 176.99 0.05 . - 420 76 ARG CA C 59.46 0.05 . - 421 76 ARG CB C 30.36 0.05 . - 422 76 ARG N N 117.60 0.05 . - 423 77 GLU H H 7.04 0.02 . - 424 77 GLU HA H 4.24 0.02 . - 425 77 GLU C C 177.89 0.05 . - 426 77 GLU CA C 57.06 0.05 . - 427 77 GLU CB C 29.86 0.05 . - 428 77 GLU N N 114.10 0.05 . - 429 78 GLU H H 7.56 0.02 . - 430 78 GLU HA H 4.33 0.02 . - 431 78 GLU C C 176.49 0.05 . - 432 78 GLU CA C 57.36 0.05 . - 433 78 GLU CB C 31.96 0.05 . - 434 78 GLU N N 116.10 0.05 . - 435 79 SER H H 8.74 0.02 . - 436 79 SER CA C 55.86 0.05 . - 437 79 SER CB C 63.36 0.05 . - 438 79 SER N N 114.80 0.05 . - 439 80 HIS C C 176.49 0.05 . - 440 80 HIS CA C 59.46 0.05 . - 441 80 HIS CB C 28.86 0.05 . - 442 81 ASP H H 8.27 0.02 . - 443 81 ASP HA H 4.33 0.02 . - 444 81 ASP C C 177.49 0.05 . - 445 81 ASP CA C 56.86 0.05 . - 446 81 ASP CB C 39.86 0.05 . - 447 81 ASP N N 117.50 0.05 . - 448 82 ILE H H 7.49 0.02 . - 449 82 ILE HA H 3.98 0.02 . - 450 82 ILE C C 177.89 0.05 . - 451 82 ILE CA C 61.86 0.05 . - 452 82 ILE CB C 35.16 0.05 . - 453 82 ILE N N 119.40 0.05 . - 454 83 LYS H H 8.03 0.02 . - 455 83 LYS HA H 3.82 0.02 . - 456 83 LYS C C 179.59 0.05 . - 457 83 LYS CA C 60.86 0.05 . - 458 83 LYS CB C 31.86 0.05 . - 459 83 LYS N N 120.90 0.05 . - 460 84 GLU H H 8.13 0.02 . - 461 84 GLU HA H 4.06 0.02 . - 462 84 GLU C C 178.39 0.05 . - 463 84 GLU CA C 59.06 0.05 . - 464 84 GLU CB C 28.16 0.05 . - 465 84 GLU N N 118.80 0.05 . - 466 85 ASP H H 8.63 0.02 . - 467 85 ASP HA H 4.34 0.02 . - 468 85 ASP C C 181.89 0.05 . - 469 85 ASP CA C 57.76 0.05 . - 470 85 ASP CB C 40.86 0.05 . - 471 85 ASP N N 120.40 0.05 . - 472 86 PHE H H 8.72 0.02 . - 473 86 PHE HA H 3.91 0.02 . - 474 86 PHE C C 176.79 0.05 . - 475 86 PHE CA C 62.36 0.05 . - 476 86 PHE CB C 39.36 0.05 . - 477 86 PHE N N 119.20 0.05 . - 478 87 SER H H 7.89 0.02 . - 479 87 SER HA H 4.04 0.02 . - 480 87 SER C C 177.29 0.05 . - 481 87 SER CA C 61.36 0.05 . - 482 87 SER CB C 62.86 0.05 . - 483 87 SER N N 111.90 0.05 . - 484 88 ASN H H 8.83 0.02 . - 485 88 ASN HA H 4.35 0.02 . - 486 88 ASN C C 178.39 0.05 . - 487 88 ASN CA C 55.56 0.05 . - 488 88 ASN CB C 37.56 0.05 . - 489 88 ASN N N 121.20 0.05 . - 490 89 LEU H H 8.31 0.02 . - 491 89 LEU HA H 3.68 0.02 . - 492 89 LEU C C 178.69 0.05 . - 493 89 LEU CA C 58.26 0.05 . - 494 89 LEU CB C 41.86 0.05 . - 495 89 LEU N N 122.40 0.05 . - 496 90 ILE H H 8.32 0.02 . - 497 90 ILE HA H 3.45 0.02 . - 498 90 ILE C C 179.09 0.05 . - 499 90 ILE CA C 64.66 0.05 . - 500 90 ILE CB C 36.36 0.05 . - 501 90 ILE N N 119.40 0.05 . - 502 91 ARG H H 7.79 0.02 . - 503 91 ARG HA H 3.96 0.02 . - 504 91 ARG C C 179.39 0.05 . - 505 91 ARG CA C 59.66 0.05 . - 506 91 ARG CB C 29.86 0.05 . - 507 91 ARG N N 120.90 0.05 . - 508 92 THR H H 7.97 0.02 . - 509 92 THR HA H 4.11 0.02 . - 510 92 THR C C 176.39 0.05 . - 511 92 THR CA C 66.06 0.05 . - 512 92 THR CB C 68.56 0.05 . - 513 92 THR N N 115.80 0.05 . - 514 93 LEU H H 7.99 0.02 . - 515 93 LEU HA H 4.16 0.02 . - 516 93 LEU C C 176.89 0.05 . - 517 93 LEU CA C 56.66 0.05 . - 518 93 LEU CB C 42.66 0.05 . - 519 93 LEU N N 119.70 0.05 . - 520 94 SER H H 7.63 0.02 . - 521 94 SER C C 173.39 0.05 . - 522 94 SER CA C 58.86 0.05 . - 523 94 SER CB C 63.86 0.05 . - 524 94 SER N N 113.20 0.05 . - 525 95 SER H H 7.46 0.02 . - 526 95 SER CA C 60.36 0.05 . - 527 95 SER CB C 64.86 0.05 . - 528 95 SER N N 122.30 0.05 . - - stop_ - -save_ - diff --git a/train_model/shifts/bmr5218.str.corr b/train_model/shifts/bmr5218.str.corr deleted file mode 100644 index 62daf7e..0000000 --- a/train_model/shifts/bmr5218.str.corr +++ /dev/null @@ -1,1636 +0,0 @@ -data_5218 - -#Corrected using PDB structure: 1AJ6_ -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 64 H HA 4.20 4.94 -# 70 S HA 5.99 5.22 -#164 G HA 4.29 5.07 -# -#After reference correction, the following residues still -#have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -#178 N CA 58.48 53.25 -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 56 C CB 28.97 34.34 -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -# 88 V N 109.52 121.09 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -# 30 T H 8.47 10.75 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.01 0.28 0.47 0.13 0.02 0.03 -# -#bmr5218.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr5218.str file): -#HA CA CB CO N HN -#N/A +0.37 +0.37 +0.13 +0.02 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.02 +/-0.13 +/-0.13 +/-0.12 +/-0.28 +/-0.05 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.901 0.973 0.996 0.828 0.861 0.628 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.149 0.854 0.750 0.815 1.880 0.359 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Backbone 1H, 13C, 15N resonance assignments of the N-terminal 24 kDa fragment -of the gyrase B subunit from E. coli -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Bellanda Massimo . . - 2 Peggion Evaristo . . - 3 Otting Gottfried . . - 4 Weigelt Johan . . - 5 Perdona Elisabetta . . - 6 Domenici Enrico . . - 7 Marchioro Carla . . - 8 Mammi Stefano . . - - stop_ - - _BMRB_accession_number 5218 - _BMRB_flat_file_name bmr5218.str - _Entry_type new - _Submission_date 2001-11-23 - _Accession_date 2001-11-26 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 399 - '15N chemical shifts' 196 - '13C chemical shifts' 551 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Letter to the Editor: backbone 1H, 13C, 15N resonance assignments of the -N-terminal 24 kDa fragment of the gyrase B subunit from E. coli -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code 22012546 - _PubMed_ID 12018484 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Bellanda Massimo . . - 2 Peggion Evaristo . . - 3 Otting Gottfried . . - 4 Weigelt Johan . . - 5 Perdona Elisabetta . . - 6 Domenici Enrico . . - 7 Marchioro Carla . . - 8 Mammi Stefano . . - - stop_ - - _Journal_abbreviation "J. Biomol. NMR" - _Journal_volume 22 - _Journal_issue 4 - _Page_first 369 - _Page_last 370 - _Year 2002 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_GyraseB_p24 - _Saveframe_category molecular_system - - _Mol_system_name "24 kDa N-terminal fragment of Gyrase B" - _Abbreviation_common "GyraseB p24" - _Enzyme_commission_number 5.99.1.3 - - loop_ - _Mol_system_component_name - _Mol_label - - "GyraseB p24" $GyrB - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'all free' - - loop_ - _Biological_function - - "ATP-dependent breakage, passage and rejoining of double-stranded DNA" - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_GyrB - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "24 kDa N-terminal fragment of DNA Gyrase" - _Name_variant . - _Abbreviation_common "GyrB p24" - _Mol_thiol_state 'all free' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 220 - _Mol_residue_sequence -; -MSNSYDSSSIKVLKGLDAVR -KRPGMYIGDTDDGTGLHHMV -FEVVDNAIDEALAGHCKEII -VTIHADNSVSVQDDGRGIPT -GIHPEEGVSAAEVIMTVLHA -GGKFDDNSYKVSGGLHGVGV -SVVNALSQKLELVIQREGKI -HRQIYEHGVPQAPLAVTGET -EKTGTMVRFWPSLETFTNVT -EFEYEILAKRLRELSFLNSG -VSIRLRDKRDGKEDHFHYEG -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 SER 3 ASN 4 SER 5 TYR - 6 ASP 7 SER 8 SER 9 SER 10 ILE - 11 LYS 12 VAL 13 LEU 14 LYS 15 GLY - 16 LEU 17 ASP 18 ALA 19 VAL 20 ARG - 21 LYS 22 ARG 23 PRO 24 GLY 25 MET - 26 TYR 27 ILE 28 GLY 29 ASP 30 THR - 31 ASP 32 ASP 33 GLY 34 THR 35 GLY - 36 LEU 37 HIS 38 HIS 39 MET 40 VAL - 41 PHE 42 GLU 43 VAL 44 VAL 45 ASP - 46 ASN 47 ALA 48 ILE 49 ASP 50 GLU - 51 ALA 52 LEU 53 ALA 54 GLY 55 HIS - 56 CYS 57 LYS 58 GLU 59 ILE 60 ILE - 61 VAL 62 THR 63 ILE 64 HIS 65 ALA - 66 ASP 67 ASN 68 SER 69 VAL 70 SER - 71 VAL 72 GLN 73 ASP 74 ASP 75 GLY - 76 ARG 77 GLY 78 ILE 79 PRO 80 THR - 81 GLY 82 ILE 83 HIS 84 PRO 85 GLU - 86 GLU 87 GLY 88 VAL 89 SER 90 ALA - 91 ALA 92 GLU 93 VAL 94 ILE 95 MET - 96 THR 97 VAL 98 LEU 99 HIS 100 ALA - 101 GLY 102 GLY 103 LYS 104 PHE 105 ASP - 106 ASP 107 ASN 108 SER 109 TYR 110 LYS - 111 VAL 112 SER 113 GLY 114 GLY 115 LEU - 116 HIS 117 GLY 118 VAL 119 GLY 120 VAL - 121 SER 122 VAL 123 VAL 124 ASN 125 ALA - 126 LEU 127 SER 128 GLN 129 LYS 130 LEU - 131 GLU 132 LEU 133 VAL 134 ILE 135 GLN - 136 ARG 137 GLU 138 GLY 139 LYS 140 ILE - 141 HIS 142 ARG 143 GLN 144 ILE 145 TYR - 146 GLU 147 HIS 148 GLY 149 VAL 150 PRO - 151 GLN 152 ALA 153 PRO 154 LEU 155 ALA - 156 VAL 157 THR 158 GLY 159 GLU 160 THR - 161 GLU 162 LYS 163 THR 164 GLY 165 THR - 166 MET 167 VAL 168 ARG 169 PHE 170 TRP - 171 PRO 172 SER 173 LEU 174 GLU 175 THR - 176 PHE 177 THR 178 ASN 179 VAL 180 THR - 181 GLU 182 PHE 183 GLU 184 TYR 185 GLU - 186 ILE 187 LEU 188 ALA 189 LYS 190 ARG - 191 LEU 192 ARG 193 GLU 194 LEU 195 SER - 196 PHE 197 LEU 198 ASN 199 SER 200 GLY - 201 VAL 202 SER 203 ILE 204 ARG 205 LEU - 206 ARG 207 ASP 208 LYS 209 ARG 210 ASP - 211 GLY 212 LYS 213 GLU 214 ASP 215 HIS - 216 PHE 217 HIS 218 TYR 219 GLU 220 GLY - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1KZN "A Chain A, Crystal Structure Of E. Coli 24kdaDomain In Complex With Clorobiocin" 107.32 205 100 100 1e-115 - PDB 1AJ6 "Novobiocin-Resistant Mutant (R136h) Of TheN-Terminal 24 Kda Fragment Of Dna Gyrase B ComplexedWith Novobiocin At 2.3 Angstroms Resolution" 100.46 219 100 100 10e-123 - PDB 1EI1 "A Chain A, Dimerization Of E. Coli Dna Gyrase BProvides A Structural Mechanism For Activating TheAtpase Catalytic Center" 56.27 391 99 100 1e-121 - DBJ BAC06614.1 "gyrase B [Escherichia coli]" 56.41 390 100 100 2e-60 - DBJ BAC06620.1 "gyrase B [Escherichia coli]" 56.41 390 100 100 2e-60 - DBJ BAC06621.1 "gyrase B [Escherichia coli]" 56.41 390 100 100 2e-60 - DBJ BAA20341.1 "DNA gyrase subunit B [Escherichia coli]" 27.36 804 100 100 10e-124 - DBJ BAB38057.1 "DNA gyrase subunit B GyrB [Escherichiacoli O157:H7]" 27.36 804 100 100 10e-124 - EMBL CAA27871.1 "unnamed protein product [Escherichia coli]" 27.36 804 100 100 10e-124 - GenBank AAA62050.1 "DNA gyrase, subunit B" 27.36 804 100 100 10e-124 - GenBank AAG58896.1 "DNA gyrase subunit B, type IItopoisomerase, ATPase activity [Escherichia coli O157:H7EDL933]" 27.36 804 100 100 10e-124 - GenBank AAP18989.1 "DNA gyrase subunit B, type IItopoisomerase [Shigella flexneri 2a str. 2457T]" 27.36 804 100 100 10e-124 - GenBank AAT48201.1 "DNA gyrase subunit B, type IItopoisomerase, ATPase activity; DNA gyrase, subunit B(type II topoisomerase) [Escherichia coli K12]" 27.36 804 100 100 10e-124 - GenBank AAN45208.1 "DNA gyrase subunit B GyrB [Shigellaflexneri 2a str. 301]" 27.33 805 100 100 10e-124 - PIR B91208 "DNA gyrase subunit B GyrB [imported] -Escherichia coli (strain O157:H7, substrain RIMD0509952)" 27.36 804 100 100 10e-124 - PIR D86054 "hypothetical protein gyrB [imported] -Escherichia coli (strain O157:H7, substrain EDL933)" 27.36 804 100 100 10e-124 - PIR ISECTB "DNA topoisomerase (ATP-hydrolyzing) (EC5.99.1.3) chain B - Escherichia coli (strain K-12)" 27.36 804 100 100 10e-124 - REF NP_290332.1 "DNA gyrase subunit B, type IItopoisomerase, ATPase activity [Escherichia coli O157:H7EDL933]" 27.36 804 100 100 10e-124 - REF NP_312661.1 "DNA gyrase subunit B; GyrB[Escherichia coli O157:H7]" 27.36 804 100 100 10e-124 - REF NP_839178.1 "DNA gyrase subunit B, type IItopoisomerase [Shigella flexneri 2a str. 2457T]" 27.36 804 100 100 10e-124 - REF YP_026241.1 "DNA gyrase subunit B, type IItopoisomerase, ATPase activity; DNA gyrase, subunit B(type II topoisomerase) [Escherichia coli K12]" 27.36 804 100 100 10e-124 - REF NP_709501.1 "DNA gyrase subunit B GyrB [Shigellaflexneri 2a str. 301]" 27.33 805 100 100 10e-124 - SWISS-PROT P06982 "GYRB_ECOLI DNA gyrase subunit B" 27.36 804 100 100 10e-124 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $GyrB "E. coli" 562 Eubacteria . Escherichia coli - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_type - _Vector_name - - $GyrB 'recombinant technology' "E. coli" Escherichia coli XA90 plasmid pAM24 - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $GyrB 1.0 mM "[U-13C; U-15N]" - "sodium phosphate" 20 mM . - KCl 40 mM . - NaCl 40 mM . - EDTA 1 mM . - DTT 2 mM . - "sodium azide" 0.02 "% w/v" . - - stop_ - -save_ - - -save_sample_2 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $GyrB 1.2 mM "[U-75% 2H; U-13C; U-15N]" - "sodium phosphate" 10 mM . - KCl 20 mM . - EDTA 1 mM . - DTT 2 mM . - "sodium azide" 0.02 "% w/v" . - - stop_ - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DRX - _Field_strength 600 - -save_ - - -save_NMR_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model UnityPlus - _Field_strength 800 - -save_ - - -####################### -# Sample conditions # -####################### - -save_Ex-cond_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 7.2 0.1 n/a - temperature 298 1 K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - _Reference_correction_type - _Correction_value_citation_label - - H2O H 1 protons ppm . internal direct . internal . 1.0 "temperature, pH, salt concentration" $ref_1 - DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 . . - DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 . . - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_GyrB_shift_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - $sample_2 - - stop_ - - _Sample_conditions_label $Ex-cond_1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name "GyraseB p24" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 9 SER C C 174.73 0.2 1 - 2 10 ILE N N 121.92 0.1 1 - 3 10 ILE H H 7.93 0.02 1 - 4 10 ILE CA C 61.67 0.2 1 - 5 10 ILE HA H 4.10 0.02 1 - 6 10 ILE CB C 38.27 0.2 1 - 7 10 ILE C C 176.23 0.2 1 - 8 11 LYS N N 124.12 0.1 1 - 9 11 LYS H H 8.19 0.02 1 - 10 11 LYS CA C 56.67 0.2 1 - 11 11 LYS HA H 4.27 0.02 1 - 13 11 LYS C C 176.73 0.2 1 - 14 12 VAL N N 121.12 0.1 1 - 15 12 VAL H H 8.02 0.02 1 - 16 12 VAL CA C 62.67 0.2 1 - 17 12 VAL HA H 4.06 0.02 1 - 19 12 VAL C C 176.13 0.2 1 - 20 13 LEU N N 125.42 0.1 1 - 21 13 LEU H H 8.28 0.02 1 - 22 13 LEU CA C 55.27 0.2 1 - 23 13 LEU HA H 4.39 0.02 1 - 24 13 LEU CB C 41.77 0.2 1 - 25 13 LEU C C 177.23 0.2 1 - 26 14 LYS N N 121.32 0.1 1 - 27 14 LYS H H 8.44 0.02 1 - 28 14 LYS CA C 56.47 0.2 1 - 29 14 LYS HA H 4.38 0.02 1 - 30 14 LYS CB C 33.40 0.2 1 - 31 14 LYS C C 177.43 0.2 1 - 33 15 GLY H H 8.34 0.02 1 - 34 15 GLY CA C 46.17 0.2 1 - 35 15 GLY HA2 H 3.95 0.02 2 - 36 15 GLY C C 175.23 0.2 1 - 37 16 LEU N N 120.32 0.1 1 - 38 16 LEU H H 8.34 0.02 1 - 39 16 LEU CA C 56.67 0.2 1 - 40 16 LEU HA H 3.98 0.02 1 - 41 16 LEU HB2 H 1.73 0.02 2 - 42 16 LEU C C 178.43 0.2 1 - 43 17 ASP N N 118.62 0.1 1 - 44 17 ASP H H 8.17 0.02 1 - 45 17 ASP CA C 57.37 0.2 1 - 46 17 ASP HA H 4.23 0.02 1 - 47 17 ASP CB C 40.77 0.2 1 - 48 17 ASP HB2 H 2.71 0.02 2 - 49 17 ASP HB3 H 2.57 0.02 2 - 50 17 ASP C C 178.03 0.2 1 - 51 18 ALA N N 120.22 0.1 1 - 52 18 ALA H H 7.68 0.02 1 - 53 18 ALA CA C 54.97 0.2 1 - 54 18 ALA HA H 3.95 0.02 1 - 56 18 ALA HB H 1.42 0.02 1 - 57 18 ALA C C 179.83 0.2 1 - 58 19 VAL N N 116.62 0.1 1 - 59 19 VAL H H 6.95 0.02 1 - 60 19 VAL CA C 63.97 0.2 1 - 61 19 VAL HA H 3.30 0.02 1 - 62 19 VAL HB H 1.79 0.02 1 - 63 19 VAL HG2 H 0.12 0.02 1 - 64 19 VAL C C 176.63 0.2 1 - 65 20 ARG N N 113.52 0.1 1 - 66 20 ARG H H 7.22 0.02 1 - 67 20 ARG CA C 59.07 0.2 1 - 68 20 ARG C C 178.53 0.2 1 - 69 21 LYS N N 115.82 0.1 1 - 70 21 LYS H H 7.58 0.02 1 - 71 21 LYS CA C 57.57 0.2 1 - 72 21 LYS HA H 4.16 0.02 1 - 73 21 LYS CB C 32.87 0.2 1 - 74 21 LYS C C 177.43 0.2 1 - 75 22 ARG N N 117.12 0.1 1 - 76 22 ARG H H 7.20 0.02 1 - 77 22 ARG CA C 53.57 0.2 1 - 78 22 ARG HA H 4.81 0.02 1 - 79 22 ARG CB C 30.87 0.2 1 - 80 22 ARG C C 172.63 0.2 1 - 81 23 PRO CA C 65.97 0.2 1 - 82 23 PRO C C 179.93 0.2 1 - 83 24 GLY N N 106.12 0.1 1 - 84 24 GLY H H 8.80 0.02 1 - 85 24 GLY CA C 46.17 0.2 1 - 86 24 GLY HA2 H 3.70 0.02 2 - 87 24 GLY HA3 H 4.35 0.02 2 - 88 24 GLY C C 176.63 0.2 1 - 89 25 MET N N 117.72 0.1 1 - 90 25 MET H H 7.45 0.02 1 - 91 25 MET CA C 56.87 0.2 1 - 92 25 MET HA H 4.13 0.02 1 - 94 25 MET C C 175.43 0.2 1 - 95 26 TYR N N 115.12 0.1 1 - 96 26 TYR H H 7.66 0.02 1 - 97 26 TYR CA C 60.07 0.2 1 - 98 26 TYR HA H 4.41 0.02 1 - 99 26 TYR C C 175.53 0.2 1 - 100 27 ILE N N 114.72 0.1 1 - 101 27 ILE H H 8.13 0.02 1 - 102 27 ILE CA C 57.07 0.2 1 - 103 27 ILE C C 174.43 0.2 1 - 104 28 GLY N N 109.62 0.1 1 - 105 28 GLY H H 7.24 0.02 1 - 106 28 GLY CA C 43.07 0.2 1 - 107 28 GLY HA2 H 3.58 0.02 2 - 108 28 GLY HA3 H 4.35 0.02 2 - 109 28 GLY C C 172.43 0.2 1 - 110 29 ASP N N 116.92 0.1 1 - 111 29 ASP H H 8.26 0.02 1 - 112 29 ASP CA C 56.57 0.2 1 - 113 29 ASP HA H 4.39 0.02 1 - 114 29 ASP CB C 42.17 0.2 1 - 115 29 ASP C C 179.63 0.2 1 - 116 30 THR N N 116.22 0.1 1 - 117 30 THR H H 8.44 0.02 1 - 118 30 THR CA C 63.47 0.2 1 - 119 30 THR HA H 4.38 0.02 1 - 120 30 THR CB C 68.67 0.2 1 - 121 30 THR C C 173.53 0.2 1 - 122 31 ASP N N 122.42 0.1 1 - 123 31 ASP H H 9.20 0.02 1 - 124 31 ASP CA C 53.97 0.2 1 - 125 31 ASP HA H 5.78 0.02 1 - 126 31 ASP CB C 44.97 0.2 1 - 127 31 ASP C C 176.43 0.2 1 - 128 32 ASP N N 116.82 0.1 1 - 129 32 ASP H H 7.94 0.02 1 - 130 32 ASP CA C 52.97 0.2 1 - 131 32 ASP HA H 4.83 0.02 1 - 132 32 ASP CB C 41.27 0.2 1 - 133 32 ASP C C 178.23 0.2 1 - 134 33 GLY N N 109.42 0.1 1 - 135 33 GLY H H 8.24 0.02 1 - 136 33 GLY CA C 46.17 0.2 1 - 137 33 GLY HA2 H 3.54 0.02 2 - 138 33 GLY C C 176.43 0.2 1 - 139 34 THR N N 120.82 0.1 1 - 140 34 THR H H 9.21 0.02 1 - 141 34 THR CA C 67.07 0.2 1 - 142 34 THR HA H 4.07 0.02 1 - 143 34 THR HB H 4.32 0.02 1 - 144 34 THR C C 177.23 0.2 1 - 145 35 GLY N N 112.32 0.1 1 - 146 35 GLY H H 8.62 0.02 1 - 147 35 GLY CA C 47.57 0.2 1 - 148 35 GLY HA2 H 4.10 0.02 2 - 149 35 GLY HA3 H 3.31 0.02 2 - 150 35 GLY C C 174.43 0.2 1 - 151 36 LEU N N 121.72 0.1 1 - 152 36 LEU H H 8.96 0.02 1 - 153 36 LEU CA C 58.07 0.2 1 - 154 36 LEU HA H 3.01 0.02 1 - 155 36 LEU CB C 41.17 0.2 1 - 156 36 LEU C C 178.13 0.2 1 - 157 37 HIS N N 111.82 0.1 1 - 158 37 HIS H H 7.45 0.02 1 - 159 37 HIS CA C 63.17 0.2 1 - 160 37 HIS HA H 4.01 0.02 1 - 161 37 HIS CB C 27.80 0.2 1 - 162 37 HIS C C 177.23 0.2 1 - 163 38 HIS N N 120.22 0.1 1 - 164 38 HIS H H 8.53 0.02 1 - 165 38 HIS CA C 58.77 0.2 1 - 166 38 HIS HA H 4.33 0.02 1 - 167 38 HIS CB C 29.27 0.2 1 - 168 38 HIS C C 177.13 0.2 1 - 169 39 MET N N 116.02 0.1 1 - 170 39 MET H H 7.71 0.02 1 - 171 39 MET CA C 59.47 0.2 1 - 172 39 MET HA H 3.69 0.02 1 - 173 39 MET CB C 34.57 0.2 1 - 174 39 MET C C 177.13 0.2 1 - 175 40 VAL N N 112.92 0.1 1 - 176 40 VAL H H 6.83 0.02 1 - 177 40 VAL CA C 65.97 0.2 1 - 178 40 VAL HA H 3.41 0.02 1 - 179 40 VAL CB C 31.07 0.2 1 - 180 40 VAL C C 178.33 0.2 1 - 181 41 PHE N N 118.32 0.1 1 - 182 41 PHE H H 7.27 0.02 1 - 183 41 PHE CA C 58.87 0.2 1 - 184 41 PHE HA H 4.30 0.02 1 - 185 41 PHE CB C 36.67 0.2 1 - 186 41 PHE C C 178.03 0.2 1 - 187 42 GLU N N 119.02 0.1 1 - 188 42 GLU H H 8.36 0.02 1 - 189 42 GLU CA C 59.17 0.2 1 - 190 42 GLU HA H 4.08 0.02 1 - 191 42 GLU CB C 29.37 0.2 1 - 192 42 GLU C C 178.83 0.2 1 - 193 43 VAL N N 118.12 0.1 1 - 194 43 VAL H H 7.13 0.02 1 - 195 43 VAL CA C 66.47 0.2 1 - 196 43 VAL HA H 3.56 0.02 1 - 197 43 VAL CB C 31.57 0.2 1 - 198 43 VAL C C 179.53 0.2 1 - 199 44 VAL N N 121.32 0.1 1 - 200 44 VAL H H 8.68 0.02 1 - 201 44 VAL CA C 67.07 0.2 1 - 202 44 VAL HA H 3.52 0.02 1 - 203 44 VAL CB C 31.38 0.2 1 - 204 44 VAL C C 177.33 0.2 1 - 205 45 ASP N N 120.32 0.1 1 - 206 45 ASP H H 8.58 0.02 1 - 207 45 ASP CA C 57.87 0.2 1 - 208 45 ASP HA H 4.41 0.02 1 - 209 45 ASP CB C 40.37 0.2 1 - 210 45 ASP C C 178.33 0.2 1 - 211 46 ASN N N 116.82 0.1 1 - 212 46 ASN H H 7.20 0.02 1 - 213 46 ASN CA C 56.87 0.2 1 - 214 46 ASN HA H 4.51 0.02 1 - 216 46 ASN C C 176.93 0.2 1 - 217 47 ALA N N 123.22 0.1 1 - 218 47 ALA H H 7.34 0.02 1 - 219 47 ALA CA C 55.07 0.2 1 - 220 47 ALA HA H 4.31 0.02 1 - 221 47 ALA CB C 18.47 0.2 1 - 222 47 ALA C C 179.83 0.2 1 - 223 48 ILE N N 120.12 0.1 1 - 224 48 ILE H H 8.69 0.02 1 - 225 48 ILE CA C 62.77 0.2 1 - 226 48 ILE HA H 3.69 0.02 1 - 227 48 ILE CB C 34.97 0.2 1 - 228 48 ILE C C 178.43 0.2 1 - 229 49 ASP N N 120.72 0.1 1 - 230 49 ASP H H 7.97 0.02 1 - 231 49 ASP CA C 58.27 0.2 1 - 232 49 ASP HA H 4.48 0.02 1 - 234 49 ASP C C 179.43 0.2 1 - 235 50 GLU N N 119.72 0.1 1 - 236 50 GLU H H 7.31 0.02 1 - 237 50 GLU CA C 58.17 0.2 1 - 238 50 GLU HA H 3.97 0.02 1 - 239 50 GLU CB C 29.67 0.2 1 - 240 50 GLU C C 179.03 0.2 1 - 241 51 ALA N N 125.12 0.1 1 - 242 51 ALA H H 8.17 0.02 1 - 243 51 ALA CA C 55.07 0.2 1 - 244 51 ALA HA H 4.55 0.02 1 - 245 51 ALA CB C 18.07 0.2 1 - 246 51 ALA C C 181.93 0.2 1 - 247 52 LEU N N 123.12 0.1 1 - 248 52 LEU H H 9.12 0.02 1 - 249 52 LEU CA C 57.57 0.2 1 - 250 52 LEU HA H 4.11 0.02 1 - 251 52 LEU CB C 41.07 0.2 1 - 252 52 LEU C C 179.13 0.2 1 - 253 53 ALA N N 118.12 0.1 1 - 254 53 ALA H H 7.45 0.02 1 - 255 53 ALA CA C 52.47 0.2 1 - 256 53 ALA HA H 4.31 0.02 1 - 257 53 ALA CB C 18.97 0.2 1 - 258 53 ALA C C 177.23 0.2 1 - 259 54 GLY N N 104.12 0.1 1 - 260 54 GLY H H 7.73 0.02 1 - 261 54 GLY CA C 44.87 0.2 1 - 262 54 GLY HA2 H 3.73 0.02 2 - 263 54 GLY HA3 H 3.99 0.02 2 - 264 54 GLY C C 174.73 0.2 1 - 265 55 HIS N N 115.92 0.1 1 - 266 55 HIS H H 7.55 0.02 1 - 267 55 HIS CA C 56.97 0.2 1 - 268 55 HIS HA H 4.74 0.02 1 - 269 55 HIS CB C 32.97 0.2 1 - 270 55 HIS C C 174.23 0.2 1 - 271 56 CYS N N 118.02 0.1 1 - 272 56 CYS H H 7.11 0.02 1 - 273 56 CYS CA C 56.17 0.2 1 - 274 56 CYS HA H 4.61 0.02 1 - 275 56 CYS CB C 28.87 0.2 1 - 276 56 CYS C C 172.63 0.2 1 - 277 57 LYS N N 128.62 0.1 1 - 278 57 LYS H H 10.31 0.02 1 - 279 57 LYS CA C 56.57 0.2 1 - 280 57 LYS C C 176.13 0.2 1 - 281 58 GLU N N 125.12 0.1 1 - 282 58 GLU H H 9.19 0.02 1 - 283 58 GLU CA C 55.77 0.2 1 - 284 58 GLU HA H 5.46 0.02 1 - 285 58 GLU CB C 32.97 0.2 1 - 286 58 GLU C C 174.03 0.2 1 - 287 59 ILE N N 126.92 0.1 1 - 288 59 ILE H H 8.85 0.02 1 - 289 59 ILE CA C 59.67 0.2 1 - 290 59 ILE HA H 4.90 0.02 1 - 291 59 ILE CB C 41.57 0.2 1 - 292 59 ILE C C 174.73 0.2 1 - 293 60 ILE N N 125.22 0.1 1 - 294 60 ILE H H 9.37 0.02 1 - 295 60 ILE CA C 60.27 0.2 1 - 296 60 ILE HA H 4.77 0.02 1 - 297 60 ILE CB C 40.27 0.2 1 - 298 60 ILE C C 176.13 0.2 1 - 299 61 VAL N N 134.02 0.1 1 - 300 61 VAL H H 9.70 0.02 1 - 301 61 VAL CA C 61.07 0.2 1 - 302 61 VAL HA H 5.01 0.02 1 - 303 61 VAL CB C 32.07 0.2 1 - 304 61 VAL C C 173.73 0.2 1 - 305 62 THR N N 122.92 0.1 1 - 306 62 THR H H 9.24 0.02 1 - 307 62 THR CA C 60.87 0.2 1 - 308 62 THR HA H 5.17 0.02 1 - 309 62 THR CB C 70.27 0.2 1 - 310 62 THR C C 172.83 0.2 1 - 311 63 ILE N N 125.82 0.1 1 - 312 63 ILE H H 9.09 0.02 1 - 313 63 ILE CA C 61.17 0.2 1 - 314 63 ILE HA H 4.16 0.02 1 - 315 63 ILE CB C 38.67 0.2 1 - 316 63 ILE C C 174.93 0.2 1 - 317 64 HIS N N 125.92 0.1 1 - 318 64 HIS H H 8.66 0.02 1 - 319 64 HIS CA C 56.97 0.2 1 - 320 64 HIS HA H 4.21 0.02 1 - 321 64 HIS CB C 31.17 0.2 1 - 322 64 HIS C C 175.63 0.2 1 - 323 65 ALA N N 120.92 0.1 1 - 324 65 ALA H H 9.24 0.02 1 - 325 65 ALA CA C 53.77 0.2 1 - 326 65 ALA HA H 4.17 0.02 1 - 327 65 ALA CB C 17.87 0.2 1 - 328 65 ALA C C 176.43 0.2 1 - 329 66 ASP N N 117.52 0.1 1 - 330 66 ASP H H 7.98 0.02 1 - 331 66 ASP CA C 52.67 0.2 1 - 332 66 ASP HA H 4.68 0.02 1 - 333 66 ASP CB C 39.77 0.2 1 - 334 66 ASP C C 176.03 0.2 1 - 335 67 ASN N N 113.42 0.1 1 - 336 67 ASN H H 8.23 0.02 1 - 337 67 ASN CA C 55.87 0.2 1 - 338 67 ASN HA H 4.36 0.02 1 - 340 67 ASN C C 172.93 0.2 1 - 341 68 SER N N 107.42 0.1 1 - 342 68 SER H H 7.04 0.02 1 - 343 68 SER CA C 56.27 0.2 1 - 344 68 SER HA H 4.60 0.02 1 - 345 68 SER CB C 65.07 0.2 1 - 346 68 SER C C 173.23 0.2 1 - 347 69 VAL N N 117.22 0.1 1 - 348 69 VAL H H 7.01 0.02 1 - 349 69 VAL CA C 59.07 0.2 1 - 350 69 VAL HA H 4.97 0.02 1 - 352 69 VAL C C 174.33 0.2 1 - 353 70 SER N N 117.52 0.1 1 - 354 70 SER H H 9.29 0.02 1 - 355 70 SER CA C 55.57 0.2 1 - 356 70 SER HA H 6.00 0.02 1 - 358 70 SER C C 173.63 0.2 1 - 360 71 VAL H H 9.21 0.02 1 - 362 71 VAL HA H 4.82 0.02 1 - 364 71 VAL C C 174.43 0.2 1 - 365 72 GLN N N 128.02 0.1 1 - 366 72 GLN H H 9.24 0.02 1 - 367 72 GLN CA C 53.47 0.2 1 - 368 72 GLN HA H 5.55 0.02 1 - 370 72 GLN C C 173.43 0.2 1 - 371 73 ASP N N 124.62 0.1 1 - 372 73 ASP H H 9.21 0.02 1 - 373 73 ASP CA C 52.77 0.2 1 - 374 73 ASP HA H 5.74 0.02 1 - 376 73 ASP C C 174.83 0.2 1 - 377 74 ASP N N 120.72 0.1 1 - 378 74 ASP H H 8.15 0.02 1 - 379 74 ASP CA C 52.57 0.2 1 - 380 74 ASP HA H 5.48 0.02 1 - 382 74 ASP C C 177.43 0.2 1 - 383 75 GLY N N 106.12 0.1 1 - 384 75 GLY H H 9.48 0.02 1 - 385 75 GLY CA C 44.37 0.2 1 - 386 75 GLY HA2 H 3.66 0.02 2 - 387 75 GLY HA3 H 4.56 0.02 2 - 390 76 ARG H H 8.74 0.02 1 - 392 76 ARG HA H 3.87 0.02 1 - 394 76 ARG C C 178.23 0.2 1 - 395 77 GLY N N 105.12 0.1 1 - 396 77 GLY H H 8.39 0.02 1 - 397 77 GLY CA C 43.37 0.2 1 - 398 77 GLY C C 174.13 0.2 1 - 399 78 ILE N N 128.02 0.1 1 - 400 78 ILE H H 6.69 0.02 1 - 401 78 ILE CA C 61.07 0.2 1 - 402 78 ILE C C 176.33 0.2 1 - 403 79 PRO HA H 3.77 0.02 1 - 404 79 PRO C C 175.43 0.2 1 - 405 80 THR N N 105.52 0.1 1 - 406 80 THR H H 7.17 0.02 1 - 407 80 THR CA C 63.87 0.2 1 - 408 80 THR HA H 3.98 0.02 1 - 410 81 GLY N N 110.62 0.1 1 - 411 81 GLY H H 8.13 0.02 1 - 412 81 GLY CA C 44.77 0.2 1 - 413 81 GLY HA2 H 3.72 0.02 2 - 414 81 GLY HA3 H 3.99 0.02 2 - 415 81 GLY C C 173.33 0.2 1 - 416 82 ILE N N 120.92 0.1 1 - 417 82 ILE H H 8.48 0.02 1 - 418 82 ILE CA C 60.57 0.2 1 - 419 82 ILE HA H 3.60 0.02 1 - 420 82 ILE C C 176.43 0.2 1 - 421 83 HIS N N 132.42 0.1 1 - 422 83 HIS H H 8.83 0.02 1 - 423 83 HIS CA C 55.27 0.2 1 - 424 84 PRO HA H 4.25 0.02 1 - 425 84 PRO C C 177.83 0.2 1 - 426 85 GLU N N 116.72 0.1 1 - 427 85 GLU H H 8.88 0.02 1 - 428 85 GLU CA C 57.97 0.2 1 - 429 85 GLU HA H 4.44 0.02 1 - 432 86 GLU H H 8.62 0.02 1 - 434 86 GLU HA H 4.37 0.02 1 - 435 86 GLU HB2 H 2.13 0.02 2 - 438 87 GLY H H 8.39 0.02 1 - 440 87 GLY HA2 H 3.68 0.02 2 - 441 87 GLY HA3 H 4.01 0.02 2 - 442 87 GLY C C 173.23 0.2 1 - 443 88 VAL N N 109.52 0.1 1 - 444 88 VAL H H 6.87 0.02 1 - 446 89 SER N N 116.42 0.1 1 - 447 89 SER H H 8.27 0.02 1 - 448 89 SER CA C 59.37 0.2 1 - 452 90 ALA H H 8.85 0.02 1 - 454 90 ALA HA H 4.01 0.02 1 - 457 91 ALA H H 6.95 0.02 1 - 459 91 ALA HA H 3.96 0.02 1 - 460 91 ALA C C 177.23 0.2 1 - 461 92 GLU N N 118.02 0.1 1 - 462 92 GLU H H 7.57 0.02 1 - 463 92 GLU CA C 58.67 0.2 1 - 464 92 GLU HA H 4.25 0.02 1 - 466 92 GLU C C 180.53 0.2 1 - 467 93 VAL N N 121.92 0.1 1 - 468 93 VAL H H 7.88 0.02 1 - 470 93 VAL HA H 3.34 0.02 1 - 472 95 MET C C 178.53 0.2 1 - 473 96 THR N N 105.82 0.1 1 - 474 96 THR H H 7.68 0.02 1 - 475 96 THR C C 173.53 0.2 1 - 476 97 VAL N N 121.92 0.1 1 - 477 97 VAL H H 7.70 0.02 1 - 478 97 VAL CA C 62.07 0.2 1 - 479 99 HIS HA H 4.13 0.02 1 - 480 99 HIS C C 175.33 0.2 1 - 481 100 ALA N N 124.32 0.1 1 - 482 100 ALA H H 8.22 0.02 1 - 483 100 ALA CA C 52.87 0.2 1 - 484 100 ALA HA H 4.30 0.02 1 - 485 100 ALA C C 178.13 0.2 1 - 486 101 GLY N N 107.62 0.1 1 - 487 101 GLY H H 8.45 0.02 1 - 488 101 GLY HA2 H 3.95 0.02 2 - 489 102 GLY CA C 45.27 0.2 1 - 490 102 GLY C C 173.93 0.2 1 - 491 103 LYS N N 120.12 0.1 1 - 492 103 LYS H H 8.05 0.02 1 - 493 103 LYS CA C 56.17 0.2 1 - 495 103 LYS C C 176.03 0.2 1 - 496 104 PHE N N 120.02 0.1 1 - 497 104 PHE H H 8.15 0.02 1 - 498 104 PHE CA C 57.57 0.2 1 - 500 104 PHE C C 175.33 0.2 1 - 501 105 ASP N N 121.22 0.1 1 - 502 105 ASP H H 8.18 0.02 1 - 503 105 ASP CA C 54.07 0.2 1 - 504 105 ASP HA H 4.56 0.02 1 - 506 105 ASP C C 175.83 0.2 1 - 507 106 ASP N N 120.22 0.1 1 - 508 106 ASP H H 8.19 0.02 1 - 509 106 ASP CA C 54.87 0.2 1 - 510 106 ASP HA H 4.48 0.02 1 - 512 106 ASP C C 176.53 0.2 1 - 513 107 ASN N N 117.82 0.1 1 - 514 107 ASN H H 8.42 0.02 1 - 515 107 ASN CA C 53.97 0.2 1 - 516 107 ASN HA H 4.62 0.02 1 - 518 107 ASN C C 175.63 0.2 1 - 519 108 SER N N 115.32 0.1 1 - 520 108 SER H H 8.18 0.02 1 - 521 108 SER CA C 59.57 0.2 1 - 522 108 SER HA H 4.30 0.02 1 - 523 108 SER CB C 63.87 0.2 1 - 524 108 SER C C 174.43 0.2 1 - 525 109 TYR N N 121.22 0.1 1 - 526 109 TYR H H 8.03 0.02 1 - 527 109 TYR CA C 58.47 0.2 1 - 528 109 TYR HA H 4.44 0.02 1 - 530 109 TYR C C 175.63 0.2 1 - 531 110 LYS N N 121.92 0.1 1 - 532 110 LYS H H 7.90 0.02 1 - 533 110 LYS CA C 56.27 0.2 1 - 534 110 LYS HA H 4.22 0.02 1 - 536 110 LYS C C 176.63 0.2 1 - 537 111 VAL N N 120.12 0.1 1 - 538 111 VAL H H 8.05 0.02 1 - 539 111 VAL CA C 62.67 0.2 1 - 540 111 VAL C C 176.43 0.2 1 - 541 112 SER N N 117.62 0.1 1 - 542 112 SER H H 8.23 0.02 1 - 543 112 SER CA C 58.67 0.2 1 - 544 112 SER C C 175.13 0.2 1 - 545 113 GLY N N 110.42 0.1 1 - 546 113 GLY H H 8.30 0.02 1 - 547 113 GLY CA C 45.37 0.2 1 - 548 113 GLY C C 174.53 0.2 1 - 549 114 GLY N N 108.12 0.1 1 - 550 114 GLY H H 8.19 0.02 1 - 552 114 GLY C C 173.63 0.2 1 - 553 115 LEU N N 120.82 0.1 1 - 554 115 LEU H H 8.16 0.02 1 - 556 115 LEU C C 177.03 0.2 1 - 557 116 HIS N N 119.02 0.1 1 - 558 116 HIS H H 8.33 0.02 1 - 559 116 HIS CA C 56.17 0.2 1 - 560 116 HIS HA H 4.64 0.02 1 - 561 116 HIS CB C 30.07 0.2 1 - 562 116 HIS C C 175.63 0.2 1 - 563 117 GLY N N 111.12 0.1 1 - 564 117 GLY H H 8.79 0.02 1 - 565 117 GLY CA C 45.77 0.2 1 - 566 117 GLY C C 174.83 0.2 1 - 567 118 VAL N N 117.02 0.1 1 - 568 118 VAL H H 8.29 0.02 1 - 569 118 VAL CA C 62.87 0.2 1 - 570 118 VAL C C 176.53 0.2 1 - 571 119 GLY N N 109.62 0.1 1 - 572 119 GLY H H 8.48 0.02 1 - 573 119 GLY CA C 45.07 0.2 1 - 574 119 GLY C C 175.13 0.2 1 - 575 120 VAL N N 115.92 0.1 1 - 576 120 VAL H H 8.19 0.02 1 - 577 120 VAL CA C 64.97 0.2 1 - 578 120 VAL C C 176.63 0.2 1 - 579 121 SER N N 117.52 0.1 1 - 580 121 SER H H 8.44 0.02 1 - 581 121 SER CA C 60.67 0.2 1 - 582 121 SER CB C 62.17 0.2 1 - 583 121 SER C C 177.03 0.2 1 - 584 122 VAL N N 122.72 0.1 1 - 585 122 VAL H H 6.95 0.02 1 - 586 122 VAL C C 176.33 0.2 1 - 587 123 VAL N N 117.82 0.1 1 - 588 123 VAL H H 6.62 0.02 1 - 589 123 VAL C C 179.13 0.2 1 - 590 124 ASN N N 117.32 0.1 1 - 591 124 ASN H H 7.99 0.02 1 - 592 124 ASN CA C 55.57 0.2 1 - 593 124 ASN CB C 38.17 0.2 1 - 594 124 ASN C C 176.63 0.2 1 - 595 125 ALA N N 117.02 0.1 1 - 596 125 ALA H H 7.88 0.02 1 - 597 125 ALA CA C 54.97 0.2 1 - 598 125 ALA HA H 3.55 0.02 1 - 599 125 ALA CB C 18.57 0.2 1 - 602 126 LEU H H 7.09 0.02 1 - 604 126 LEU HA H 4.73 0.02 1 - 608 127 SER H H 7.67 0.02 1 - 610 127 SER HA H 4.95 0.02 1 - 611 127 SER CB C 63.77 0.2 1 - 612 127 SER C C 174.93 0.2 1 - 613 128 GLN N N 124.92 0.1 1 - 614 128 GLN H H 8.54 0.02 1 - 615 128 GLN CA C 57.27 0.2 1 - 616 128 GLN CB C 28.27 0.2 1 - 617 128 GLN C C 175.23 0.2 1 - 618 129 LYS N N 117.22 0.1 1 - 619 129 LYS H H 7.65 0.02 1 - 620 129 LYS CA C 55.57 0.2 1 - 621 129 LYS HA H 5.22 0.02 1 - 622 129 LYS CB C 35.17 0.2 1 - 623 129 LYS C C 173.43 0.2 1 - 624 130 LEU N N 129.02 0.1 1 - 625 130 LEU H H 8.98 0.02 1 - 626 130 LEU CA C 56.57 0.2 1 - 627 130 LEU HA H 5.58 0.02 1 - 629 130 LEU C C 173.73 0.2 1 - 630 131 GLU N N 128.82 0.1 1 - 631 131 GLU H H 10.37 0.02 1 - 632 131 GLU CA C 55.27 0.2 1 - 633 131 GLU HA H 5.45 0.02 1 - 634 131 GLU CB C 33.57 0.2 1 - 635 131 GLU C C 172.33 0.2 1 - 636 132 LEU N N 129.92 0.1 1 - 637 132 LEU H H 8.39 0.02 1 - 638 132 LEU CA C 53.27 0.2 1 - 639 132 LEU HA H 5.35 0.02 1 - 640 132 LEU CB C 45.77 0.2 1 - 643 133 VAL H H 9.35 0.02 1 - 645 133 VAL HA H 5.31 0.02 1 - 646 133 VAL CB C 34.67 0.2 1 - 647 135 GLN HA H 5.33 0.02 1 - 648 135 GLN CB C 30.17 0.2 1 - 649 135 GLN C C 174.03 0.2 1 - 650 136 ARG N N 119.62 0.1 1 - 651 136 ARG H H 8.92 0.02 1 - 652 136 ARG CA C 57.37 0.2 1 - 653 136 ARG HA H 4.50 0.02 1 - 654 136 ARG CB C 32.27 0.2 1 - 655 136 ARG C C 175.73 0.2 1 - 656 137 GLU N N 122.32 0.1 1 - 657 137 GLU H H 9.71 0.02 1 - 658 137 GLU CA C 57.37 0.2 1 - 659 137 GLU HA H 3.87 0.02 1 - 660 137 GLU CB C 27.37 0.2 1 - 661 137 GLU C C 175.93 0.2 1 - 662 138 GLY N N 104.32 0.1 1 - 663 138 GLY H H 8.68 0.02 1 - 664 138 GLY CA C 45.37 0.2 1 - 665 138 GLY C C 175.93 0.2 1 - 666 139 LYS N N 120.62 0.1 1 - 667 139 LYS H H 8.00 0.02 1 - 668 139 LYS CA C 54.07 0.2 1 - 669 139 LYS HA H 5.12 0.02 1 - 670 139 LYS CB C 36.07 0.2 1 - 671 139 LYS C C 173.83 0.2 1 - 672 140 ILE N N 120.62 0.1 1 - 673 140 ILE H H 7.92 0.02 1 - 674 140 ILE CA C 61.17 0.2 1 - 675 140 ILE HA H 4.44 0.02 1 - 677 141 HIS HA H 5.66 0.02 1 - 678 141 HIS CB C 32.57 0.2 1 - 679 141 HIS C C 174.93 0.2 1 - 681 142 ARG H H 9.32 0.02 1 - 682 142 ARG CA C 54.77 0.2 1 - 683 142 ARG HA H 5.95 0.02 1 - 684 142 ARG CB C 35.27 0.2 1 - 685 142 ARG C C 176.13 0.2 1 - 686 143 GLN N N 128.12 0.1 1 - 687 143 GLN H H 9.38 0.02 1 - 688 143 GLN CA C 56.17 0.2 1 - 689 143 GLN HA H 4.42 0.02 1 - 690 143 GLN CB C 33.47 0.2 1 - 691 143 GLN C C 171.83 0.2 1 - 692 144 ILE N N 125.32 0.1 1 - 693 144 ILE H H 8.84 0.02 1 - 694 144 ILE CA C 58.67 0.2 1 - 695 144 ILE HA H 5.20 0.02 1 - 696 144 ILE CB C 39.37 0.2 1 - 697 144 ILE C C 174.03 0.2 1 - 699 145 TYR H H 9.55 0.02 1 - 700 145 TYR CA C 55.67 0.2 1 - 701 145 TYR HA H 5.07 0.02 1 - 703 145 TYR C C 175.23 0.2 1 - 704 146 GLU N N 116.32 0.1 1 - 705 146 GLU H H 8.26 0.02 1 - 706 146 GLU CA C 56.07 0.2 1 - 707 146 GLU HA H 4.75 0.02 1 - 708 146 GLU CB C 32.77 0.2 1 - 709 146 GLU C C 177.13 0.2 1 - 710 147 HIS N N 125.52 0.1 1 - 711 147 HIS H H 7.83 0.02 1 - 712 147 HIS CA C 58.07 0.2 1 - 713 147 HIS HA H 4.30 0.02 1 - 714 147 HIS CB C 28.37 0.2 1 - 715 147 HIS C C 175.63 0.2 1 - 716 148 GLY N N 105.32 0.1 1 - 717 148 GLY H H 9.31 0.02 1 - 718 148 GLY CA C 44.77 0.2 1 - 719 148 GLY HA3 H 3.87 0.02 2 - 720 148 GLY C C 173.03 0.2 1 - 721 149 VAL N N 122.12 0.1 1 - 722 149 VAL H H 8.02 0.02 1 - 723 149 VAL CA C 59.37 0.2 1 - 724 149 VAL HA H 4.57 0.02 1 - 725 149 VAL CB C 33.27 0.2 1 - 726 149 VAL C C 175.93 0.2 1 - 727 150 PRO CA C 62.47 0.2 1 - 728 150 PRO HA H 5.03 0.02 1 - 730 150 PRO C C 177.53 0.2 1 - 731 151 GLN N N 122.22 0.1 1 - 732 151 GLN H H 9.24 0.02 1 - 733 151 GLN CA C 56.87 0.2 1 - 734 151 GLN HA H 4.04 0.02 1 - 735 151 GLN CB C 29.17 0.2 1 - 736 151 GLN C C 175.43 0.2 1 - 737 152 ALA N N 119.22 0.1 1 - 738 152 ALA H H 7.72 0.02 1 - 739 152 ALA CA C 50.47 0.2 1 - 740 152 ALA HA H 4.50 0.02 1 - 741 152 ALA CB C 18.87 0.2 1 - 742 152 ALA C C 174.03 0.2 1 - 743 153 PRO CA C 62.77 0.2 1 - 744 153 PRO HA H 4.52 0.02 1 - 745 153 PRO C C 176.53 0.2 1 - 746 154 LEU N N 125.82 0.1 1 - 747 154 LEU H H 8.54 0.02 1 - 748 154 LEU CA C 57.37 0.2 1 - 749 154 LEU HA H 3.91 0.02 1 - 750 154 LEU CB C 41.77 0.2 1 - 751 154 LEU C C 175.73 0.2 1 - 752 155 ALA N N 129.82 0.1 1 - 753 155 ALA H H 8.10 0.02 1 - 754 155 ALA CA C 50.87 0.2 1 - 755 155 ALA HA H 4.98 0.02 1 - 756 155 ALA CB C 22.47 0.2 1 - 757 155 ALA C C 176.33 0.2 1 - 758 156 VAL N N 121.62 0.1 1 - 759 156 VAL H H 8.55 0.02 1 - 760 156 VAL CA C 62.37 0.2 1 - 761 156 VAL HA H 4.59 0.02 1 - 763 156 VAL C C 178.53 0.2 1 - 764 157 THR N N 117.92 0.1 1 - 765 157 THR H H 9.17 0.02 1 - 766 157 THR CA C 61.37 0.2 1 - 767 157 THR HA H 4.58 0.02 1 - 768 157 THR CB C 69.17 0.2 1 - 769 157 THR C C 174.93 0.2 1 - 770 158 GLY N N 108.72 0.1 1 - 771 158 GLY H H 7.36 0.02 1 - 772 158 GLY CA C 45.27 0.2 1 - 773 158 GLY HA2 H 4.16 0.02 2 - 774 158 GLY HA3 H 4.12 0.02 2 - 775 158 GLY C C 171.33 0.2 1 - 776 159 GLU N N 119.22 0.1 1 - 777 159 GLU H H 8.49 0.02 1 - 778 159 GLU CA C 55.27 0.2 1 - 779 159 GLU HA H 5.12 0.02 1 - 780 159 GLU CB C 32.57 0.2 1 - 781 159 GLU C C 174.83 0.2 1 - 782 160 THR N N 113.62 0.1 1 - 783 160 THR H H 7.71 0.02 1 - 784 160 THR CA C 59.77 0.2 1 - 785 160 THR HA H 4.62 0.02 1 - 786 160 THR CB C 68.87 0.2 1 - 787 160 THR C C 171.33 0.2 1 - 788 161 GLU N N 123.72 0.1 1 - 789 161 GLU H H 8.62 0.02 1 - 790 161 GLU CA C 55.57 0.2 1 - 791 161 GLU HA H 4.63 0.02 1 - 792 161 GLU CB C 30.27 0.2 1 - 793 161 GLU C C 176.43 0.2 1 - 794 162 LYS N N 122.52 0.1 1 - 795 162 LYS H H 8.38 0.02 1 - 796 162 LYS CA C 54.77 0.2 1 - 797 162 LYS HA H 4.54 0.02 1 - 798 162 LYS CB C 33.67 0.2 1 - 799 162 LYS C C 174.83 0.2 1 - 801 163 THR H H 7.71 0.02 1 - 802 163 THR CA C 59.77 0.2 1 - 803 163 THR HA H 4.87 0.02 1 - 804 163 THR CB C 71.97 0.2 1 - 805 163 THR C C 174.13 0.2 1 - 806 164 GLY N N 108.82 0.1 1 - 807 164 GLY H H 8.58 0.02 1 - 808 164 GLY CA C 44.87 0.2 1 - 809 164 GLY HA2 H 4.30 0.02 2 - 810 164 GLY C C 173.23 0.2 1 - 811 165 THR N N 116.52 0.1 1 - 812 165 THR H H 7.69 0.02 1 - 813 165 THR CA C 63.27 0.2 1 - 814 165 THR HA H 4.95 0.02 1 - 815 165 THR CB C 70.67 0.2 1 - 816 165 THR C C 172.33 0.2 1 - 817 166 MET N N 128.92 0.1 1 - 818 166 MET H H 9.36 0.02 1 - 819 166 MET CA C 55.07 0.2 1 - 820 166 MET HA H 5.45 0.02 1 - 821 166 MET CB C 34.17 0.2 1 - 822 166 MET C C 174.03 0.2 1 - 823 167 VAL N N 125.42 0.1 1 - 824 167 VAL H H 8.40 0.02 1 - 825 167 VAL CA C 61.07 0.2 1 - 826 167 VAL HA H 4.95 0.02 1 - 827 167 VAL CB C 34.67 0.2 1 - 828 167 VAL C C 174.43 0.2 1 - 829 168 ARG N N 129.62 0.1 1 - 830 168 ARG H H 9.39 0.02 1 - 831 168 ARG CA C 53.77 0.2 1 - 832 168 ARG HA H 5.47 0.02 1 - 833 168 ARG CB C 32.47 0.2 1 - 834 168 ARG C C 173.53 0.2 1 - 835 169 PHE N N 122.02 0.1 1 - 836 169 PHE H H 8.62 0.02 1 - 837 169 PHE CA C 55.77 0.2 1 - 838 169 PHE HA H 5.82 0.02 1 - 839 169 PHE CB C 42.37 0.2 1 - 840 169 PHE C C 170.93 0.2 1 - 841 170 TRP N N 123.92 0.1 1 - 842 170 TRP H H 9.05 0.02 1 - 843 170 TRP CA C 55.37 0.2 1 - 844 170 TRP CB C 31.77 0.2 1 - 845 170 TRP HB2 H 3.36 0.02 2 - 846 170 TRP HE3 H 7.73 0.02 1 - 847 170 TRP C C 174.43 0.2 1 - 848 171 PRO CA C 63.17 0.2 1 - 849 171 PRO HA H 4.56 0.02 1 - 850 171 PRO CB C 32.87 0.2 1 - 851 171 PRO C C 175.73 0.2 1 - 852 172 SER N N 113.72 0.1 1 - 853 172 SER H H 9.25 0.02 1 - 854 172 SER CA C 58.27 0.2 1 - 855 172 SER HA H 4.75 0.02 1 - 856 172 SER CB C 63.77 0.2 1 - 857 172 SER C C 177.03 0.2 1 - 858 173 LEU N N 132.02 0.1 1 - 859 173 LEU H H 9.25 0.02 1 - 860 173 LEU CA C 55.87 0.2 1 - 861 173 LEU HA H 4.84 0.02 1 - 862 173 LEU CB C 39.37 0.2 1 - 863 173 LEU C C 177.53 0.2 1 - 864 174 GLU N N 116.02 0.1 1 - 865 174 GLU H H 7.99 0.02 1 - 866 174 GLU CA C 57.37 0.2 1 - 867 174 GLU HA H 4.30 0.02 1 - 868 174 GLU CB C 29.77 0.2 1 - 869 174 GLU C C 177.23 0.2 1 - 871 175 THR H H 7.27 0.02 1 - 873 175 THR HA H 3.96 0.02 1 - 875 175 THR HB H 3.71 0.02 1 - 876 175 THR C C 173.03 0.2 1 - 877 176 PHE N N 118.82 0.1 1 - 878 176 PHE H H 7.89 0.02 1 - 879 176 PHE CA C 58.87 0.2 1 - 880 176 PHE HA H 5.00 0.02 1 - 881 176 PHE CB C 39.17 0.2 1 - 882 176 PHE C C 174.13 0.2 1 - 883 177 THR N N 110.72 0.1 1 - 884 177 THR H H 8.51 0.02 1 - 885 177 THR CA C 59.57 0.2 1 - 886 177 THR HA H 4.42 0.02 1 - 887 177 THR CB C 72.07 0.2 1 - 888 177 THR HB H 3.75 0.02 1 - 889 177 THR C C 175.53 0.2 1 - 890 178 ASN N N 111.72 0.1 1 - 891 178 ASN H H 8.89 0.02 1 - 892 178 ASN CA C 58.57 0.2 1 - 893 178 ASN HA H 4.12 0.02 1 - 894 178 ASN CB C 37.27 0.2 1 - 895 178 ASN HB3 H 3.75 0.02 2 - 896 178 ASN C C 175.13 0.2 1 - 897 179 VAL N N 127.02 0.1 1 - 898 179 VAL H H 8.65 0.02 1 - 899 179 VAL CA C 62.37 0.2 1 - 900 179 VAL HA H 4.17 0.02 1 - 901 179 VAL CB C 31.37 0.2 1 - 902 179 VAL C C 175.53 0.2 1 - 903 180 THR N N 115.12 0.1 1 - 904 180 THR H H 8.29 0.02 1 - 905 180 THR CA C 60.97 0.2 1 - 906 180 THR HA H 4.14 0.02 1 - 907 180 THR CB C 69.07 0.2 1 - 908 180 THR C C 172.13 0.2 1 - 909 181 GLU N N 118.42 0.1 1 - 910 181 GLU H H 7.03 0.02 1 - 911 181 GLU CA C 53.77 0.2 1 - 912 181 GLU HA H 4.38 0.02 1 - 913 181 GLU CB C 32.27 0.2 1 - 914 181 GLU C C 175.53 0.2 1 - 915 182 PHE N N 118.82 0.1 1 - 916 182 PHE H H 7.78 0.02 1 - 917 182 PHE CA C 59.07 0.2 1 - 918 182 PHE HA H 4.21 0.02 1 - 919 182 PHE CB C 40.37 0.2 1 - 920 182 PHE C C 176.53 0.2 1 - 921 183 GLU HA H 4.86 0.02 1 - 922 183 GLU C C 176.53 0.2 1 - 923 184 TYR N N 129.02 0.1 1 - 924 184 TYR H H 9.35 0.02 1 - 925 184 TYR CA C 63.47 0.2 1 - 926 184 TYR HA H 3.66 0.02 1 - 927 184 TYR CB C 39.37 0.2 1 - 928 184 TYR C C 177.43 0.2 1 - 929 185 GLU N N 114.52 0.1 1 - 930 185 GLU H H 9.38 0.02 1 - 931 185 GLU CA C 59.57 0.2 1 - 932 185 GLU HA H 4.12 0.02 1 - 933 185 GLU CB C 29.27 0.2 1 - 934 185 GLU C C 179.33 0.2 1 - 935 186 ILE N N 117.82 0.1 1 - 936 186 ILE H H 6.90 0.02 1 - 937 186 ILE CA C 64.77 0.2 1 - 938 186 ILE HA H 3.69 0.02 1 - 939 186 ILE CB C 37.17 0.2 1 - 940 186 ILE C C 179.33 0.2 1 - 941 187 LEU N N 116.92 0.1 1 - 942 187 LEU H H 7.22 0.02 1 - 943 187 LEU CA C 58.07 0.2 1 - 944 187 LEU HA H 4.28 0.02 1 - 945 187 LEU CB C 40.67 0.2 1 - 946 187 LEU C C 177.93 0.2 1 - 947 188 ALA N N 120.92 0.1 1 - 948 188 ALA H H 9.11 0.02 1 - 949 188 ALA CA C 55.67 0.2 1 - 950 188 ALA HA H 3.63 0.02 1 - 951 188 ALA CB C 18.17 0.2 1 - 952 188 ALA C C 178.83 0.2 1 - 953 189 LYS N N 115.72 0.1 1 - 954 189 LYS H H 7.72 0.02 1 - 955 189 LYS CA C 59.77 0.2 1 - 956 189 LYS HA H 3.73 0.02 1 - 957 189 LYS CB C 32.37 0.2 1 - 958 189 LYS C C 179.03 0.2 1 - 959 190 ARG N N 116.72 0.1 1 - 960 190 ARG H H 6.85 0.02 1 - 961 190 ARG CA C 56.87 0.2 1 - 962 190 ARG HA H 4.06 0.02 1 - 963 190 ARG CB C 29.97 0.2 1 - 964 190 ARG C C 178.03 0.2 1 - 965 191 LEU N N 118.42 0.1 1 - 966 191 LEU H H 8.49 0.02 1 - 967 191 LEU CA C 57.97 0.2 1 - 968 191 LEU HA H 3.89 0.02 1 - 969 191 LEU CB C 39.67 0.2 1 - 970 191 LEU C C 177.93 0.2 1 - 971 192 ARG N N 119.42 0.1 1 - 972 192 ARG H H 7.80 0.02 1 - 973 192 ARG CA C 59.87 0.2 1 - 974 192 ARG HA H 3.11 0.02 1 - 976 192 ARG C C 179.43 0.2 1 - 977 193 GLU N N 119.32 0.1 1 - 978 193 GLU H H 7.18 0.02 1 - 979 193 GLU CA C 59.47 0.2 1 - 980 193 GLU HA H 3.94 0.02 1 - 981 193 GLU CB C 29.07 0.2 1 - 982 193 GLU C C 179.43 0.2 1 - 983 194 LEU N N 118.02 0.1 1 - 984 194 LEU H H 8.36 0.02 1 - 985 194 LEU CA C 57.57 0.2 1 - 986 194 LEU HA H 3.91 0.02 1 - 987 194 LEU CB C 42.07 0.2 1 - 988 194 LEU C C 180.03 0.2 1 - 989 195 SER N N 116.32 0.1 1 - 990 195 SER H H 8.05 0.02 1 - 991 195 SER CA C 61.50 0.2 1 - 992 195 SER HA H 4.09 0.02 1 - 993 195 SER CB C 62.87 0.2 1 - 994 195 SER HB3 H 3.91 0.02 2 - 995 195 SER C C 175.53 0.2 1 - 996 196 PHE N N 119.72 0.1 1 - 997 196 PHE H H 7.30 0.02 1 - 998 196 PHE CA C 59.97 0.2 1 - 999 196 PHE CB C 38.87 0.2 1 - 1000 196 PHE C C 177.33 0.2 1 - 1001 197 LEU N N 117.02 0.1 1 - 1002 197 LEU H H 7.63 0.02 1 - 1003 197 LEU CA C 55.87 0.2 1 - 1004 197 LEU HA H 4.10 0.02 1 - 1005 197 LEU CB C 42.87 0.2 1 - 1006 197 LEU C C 176.93 0.2 1 - 1007 198 ASN N N 119.32 0.1 1 - 1008 198 ASN H H 7.51 0.02 1 - 1009 198 ASN CA C 51.87 0.2 1 - 1010 198 ASN HA H 4.98 0.02 1 - 1011 198 ASN CB C 39.37 0.2 1 - 1012 198 ASN C C 173.03 0.2 1 - 1013 199 SER N N 114.52 0.1 1 - 1014 199 SER H H 7.91 0.02 1 - 1015 199 SER CA C 59.97 0.2 1 - 1016 199 SER HA H 4.33 0.02 1 - 1017 199 SER CB C 63.47 0.2 1 - 1018 199 SER HB3 H 3.77 0.02 2 - 1019 199 SER C C 175.93 0.2 1 - 1020 200 GLY N N 112.42 0.1 2 - 1021 200 GLY H H 8.85 0.02 1 - 1022 200 GLY CA C 45.37 0.2 1 - 1023 200 GLY HA2 H 3.77 0.02 2 - 1024 200 GLY C C 174.03 0.2 1 - 1025 201 VAL N N 120.72 0.1 1 - 1026 201 VAL H H 7.70 0.02 1 - 1027 201 VAL CA C 61.97 0.2 1 - 1028 201 VAL HA H 4.28 0.02 1 - 1029 201 VAL CB C 32.67 0.2 1 - 1030 201 VAL C C 175.03 0.2 1 - 1031 202 SER N N 123.22 0.1 1 - 1032 202 SER H H 8.40 0.02 1 - 1033 202 SER CA C 57.77 0.2 1 - 1034 202 SER HA H 4.97 0.02 1 - 1035 202 SER CB C 63.47 0.2 1 - 1036 202 SER HB2 H 3.71 0.02 2 - 1037 202 SER HB3 H 3.97 0.02 2 - 1038 202 SER C C 173.63 0.2 1 - 1039 203 ILE N N 126.22 0.1 1 - 1040 203 ILE H H 9.15 0.02 1 - 1041 203 ILE CA C 60.27 0.2 1 - 1042 203 ILE HA H 5.31 0.02 1 - 1044 203 ILE C C 174.83 0.2 1 - 1045 204 ARG N N 126.42 0.1 1 - 1046 204 ARG H H 9.26 0.02 1 - 1047 204 ARG CA C 54.37 0.2 1 - 1048 204 ARG HA H 5.10 0.02 1 - 1049 204 ARG CB C 32.87 0.2 1 - 1050 204 ARG C C 173.33 0.2 1 - 1051 205 LEU N N 125.32 0.1 1 - 1052 205 LEU H H 8.37 0.02 1 - 1053 205 LEU CA C 52.87 0.2 1 - 1054 205 LEU HA H 5.58 0.02 1 - 1055 205 LEU CB C 45.67 0.2 1 - 1056 205 LEU C C 174.13 0.2 1 - 1057 206 ARG N N 123.22 0.1 1 - 1058 206 ARG H H 9.07 0.02 1 - 1059 206 ARG CA C 54.67 0.2 1 - 1060 206 ARG HA H 5.16 0.02 1 - 1061 206 ARG CB C 33.37 0.2 1 - 1062 206 ARG C C 173.73 0.2 1 - 1063 207 ASP N N 123.72 0.1 1 - 1064 207 ASP H H 9.31 0.02 1 - 1065 207 ASP CA C 52.47 0.2 1 - 1066 207 ASP HA H 5.17 0.02 1 - 1067 207 ASP CB C 42.97 0.2 1 - 1068 207 ASP HB3 H 3.63 0.02 2 - 1069 207 ASP C C 177.63 0.2 1 - 1070 208 LYS N N 122.82 0.1 1 - 1071 208 LYS H H 9.31 0.02 1 - 1072 208 LYS CA C 56.57 0.2 1 - 1073 208 LYS HA H 4.20 0.02 1 - 1074 208 LYS CB C 31.07 0.2 1 - 1075 208 LYS C C 178.53 0.2 1 - 1076 209 ARG N N 119.32 0.1 1 - 1077 209 ARG H H 9.18 0.02 1 - 1078 209 ARG CA C 58.77 0.2 1 - 1079 209 ARG HA H 4.06 0.02 1 - 1080 209 ARG CB C 28.67 0.2 1 - 1081 209 ARG C C 178.03 0.2 1 - 1082 210 ASP N N 112.72 0.1 1 - 1083 210 ASP H H 7.03 0.02 1 - 1084 210 ASP CA C 52.87 0.2 1 - 1085 210 ASP HA H 4.64 0.02 1 - 1086 210 ASP CB C 41.87 0.2 1 - 1087 210 ASP C C 177.43 0.2 1 - 1088 211 GLY N N 110.02 0.1 1 - 1089 211 GLY H H 8.25 0.02 1 - 1090 211 GLY CA C 45.90 0.2 1 - 1091 211 GLY HA2 H 4.13 0.02 2 - 1092 211 GLY HA3 H 3.71 0.02 2 - 1093 211 GLY C C 174.63 0.2 1 - 1094 212 LYS N N 123.32 0.1 1 - 1095 212 LYS H H 7.83 0.02 1 - 1096 212 LYS CA C 57.97 0.2 1 - 1097 212 LYS HA H 4.06 0.02 1 - 1099 212 LYS C C 175.53 0.2 1 - 1101 213 GLU H H 7.96 0.02 1 - 1103 213 GLU HA H 5.58 0.02 1 - 1107 214 ASP H H 9.15 0.02 1 - 1109 214 ASP HA H 4.85 0.02 1 - 1113 215 HIS H H 8.85 0.02 1 - 1115 215 HIS HA H 4.93 0.02 1 - 1119 216 PHE H H 9.52 0.02 1 - 1121 216 PHE HA H 4.94 0.02 1 - 1125 217 HIS H H 8.15 0.02 1 - 1130 218 TYR H H 9.30 0.02 1 - 1132 218 TYR HA H 4.59 0.02 1 - 1136 219 GLU H H 8.22 0.02 1 - 1138 219 GLU HA H 4.14 0.02 1 - 1142 220 GLY H H 6.70 0.02 1 - 1144 220 GLY HA2 H 3.48 0.02 2 - 1145 220 GLY HA3 H 3.59 0.02 2 - - stop_ - -save_ - - -####################################### -# Cited references within the entry # -####################################### - -save_ref_1 - _Saveframe_category citation - - _PubMed_ID . - _Citation_full -; -Wishart D.S., Bigam C.G., Yao J., Abildgaard F., Dyson H.J., -Oldfield E., Markley J.L., Sykes B.D., -"1H, 13C and 15N Chemical Shift Referencing in Biomolecular NMR," -J. Biomol. NMR, 6, 135-40 (1995). -; - -save_ - diff --git a/train_model/shifts/bmr5219.str.corr b/train_model/shifts/bmr5219.str.corr deleted file mode 100644 index bc385c1..0000000 --- a/train_model/shifts/bmr5219.str.corr +++ /dev/null @@ -1,1356 +0,0 @@ -data_5219 - -#Corrected using PDB structure: 1K82A -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 9 T CA 61.08 66.73 -#260 A CA 63.38 52.41 -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 10 S CB 70.47 62.81 -#210 I CB 46.17 36.70 -# -#After reference correction, the following residues still -#have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -#124 N C 169.20 174.84 -#186 L C 169.50 178.02 -#197 L C 173.10 178.65 -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -#116 W N 119.48 129.99 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -#238 G H 3.05 5.38 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A 0.38 0.47 0.10 0.08 0.02 -# -#bmr5219.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr5219.str file): -#HA CA CB CO N HN -#N/A +0.43 +0.43 +0.10 +0.08 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A +/-0.13 +/-0.16 +/-0.13 +/-0.30 +/-0.06 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A 0.942 0.989 0.686 0.816 0.682 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A 0.892 0.994 0.838 1.969 0.420 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Base excision repair: NMR backbone assignments of Escherichia coli -formamidopyrimidine-DNA glycosylase -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Buchko Garry W . - 2 Wallace Susan S . - 3 Kennedy Michael A . - - stop_ - - _BMRB_accession_number 5219 - _BMRB_flat_file_name bmr5219.str - _Entry_type new - _Submission_date 2001-11-28 - _Accession_date 2001-11-28 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 180 - '15N chemical shifts' 180 - '13C chemical shifts' 533 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Letter to the Editor: Base excision repair: NMR backbone assignments of -Escherichia coli formamidopyrimidine-DNA glycosylase -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code 21986775 - _PubMed_ID 11991361 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Buchko Garry W . - 2 Wallace Susan S . - 3 Kennedy Michael A . - - stop_ - - _Journal_abbreviation "J. Biomol. NMR" - _Journal_volume 22 - _Journal_issue 3 - _Page_first 301 - _Page_last 302 - _Year 2002 - - loop_ - _Keyword - - "chemical shift mapping" - "7,8-dihydro-8-oxoguanine" - "DNA repair" - "Fpg (Mut M) protein" - "oxidized DNA" - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_Fpg - _Saveframe_category molecular_system - - _Mol_system_name "Escherichia coli formamidopyrimidine-DNA glycosylase" - _Abbreviation_common Fpg - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - Fpg $Fpg - "Zinc ion(II)" $ZN_2+ - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'other bound, and free' - - loop_ - _Biological_function - - "DNA glycosylase" - "AP lyase" - "deoxyribophosphodiesterase" - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_Fpg - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "E. coli formamidopyrimidine DNA glycosylase" - _Name_variant . - _Abbreviation_common Fpg - _Mol_thiol_state 'other bound, and free' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 269 - _Mol_residue_sequence -; -MPELPEVETSRRGIEPHLVG -ATILHAVVRNGRLRWPVSEE -IYRLSDQPVLSVQRRAKYLL -LELPEGWIIIHLGMSGSLRI -LPEELPPEKHDHVDLVMSNG -KVLRYTDPRRFGAWLWTKEL -EGHNVLTHLGPEPLSDDFNG -EYLHQKCAKKKTAIKPWLMD -NKLVVGVGNIYASESLFAAG -IHPDRLASSLSLAECELLAR -VIKAVLLRSIEQGGTTLKDF -LQSDGKPGYFAQELQVYGRK -GEPCRVCGTPIVATKHAQRA -TFYCRQCQK -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 PRO 3 GLU 4 LEU 5 PRO - 6 GLU 7 VAL 8 GLU 9 THR 10 SER - 11 ARG 12 ARG 13 GLY 14 ILE 15 GLU - 16 PRO 17 HIS 18 LEU 19 VAL 20 GLY - 21 ALA 22 THR 23 ILE 24 LEU 25 HIS - 26 ALA 27 VAL 28 VAL 29 ARG 30 ASN - 31 GLY 32 ARG 33 LEU 34 ARG 35 TRP - 36 PRO 37 VAL 38 SER 39 GLU 40 GLU - 41 ILE 42 TYR 43 ARG 44 LEU 45 SER - 46 ASP 47 GLN 48 PRO 49 VAL 50 LEU - 51 SER 52 VAL 53 GLN 54 ARG 55 ARG - 56 ALA 57 LYS 58 TYR 59 LEU 60 LEU - 61 LEU 62 GLU 63 LEU 64 PRO 65 GLU - 66 GLY 67 TRP 68 ILE 69 ILE 70 ILE - 71 HIS 72 LEU 73 GLY 74 MET 75 SER - 76 GLY 77 SER 78 LEU 79 ARG 80 ILE - 81 LEU 82 PRO 83 GLU 84 GLU 85 LEU - 86 PRO 87 PRO 88 GLU 89 LYS 90 HIS - 91 ASP 92 HIS 93 VAL 94 ASP 95 LEU - 96 VAL 97 MET 98 SER 99 ASN 100 GLY - 101 LYS 102 VAL 103 LEU 104 ARG 105 TYR - 106 THR 107 ASP 108 PRO 109 ARG 110 ARG - 111 PHE 112 GLY 113 ALA 114 TRP 115 LEU - 116 TRP 117 THR 118 LYS 119 GLU 120 LEU - 121 GLU 122 GLY 123 HIS 124 ASN 125 VAL - 126 LEU 127 THR 128 HIS 129 LEU 130 GLY - 131 PRO 132 GLU 133 PRO 134 LEU 135 SER - 136 ASP 137 ASP 138 PHE 139 ASN 140 GLY - 141 GLU 142 TYR 143 LEU 144 HIS 145 GLN - 146 LYS 147 CYS 148 ALA 149 LYS 150 LYS - 151 LYS 152 THR 153 ALA 154 ILE 155 LYS - 156 PRO 157 TRP 158 LEU 159 MET 160 ASP - 161 ASN 162 LYS 163 LEU 164 VAL 165 VAL - 166 GLY 167 VAL 168 GLY 169 ASN 170 ILE - 171 TYR 172 ALA 173 SER 174 GLU 175 SER - 176 LEU 177 PHE 178 ALA 179 ALA 180 GLY - 181 ILE 182 HIS 183 PRO 184 ASP 185 ARG - 186 LEU 187 ALA 188 SER 189 SER 190 LEU - 191 SER 192 LEU 193 ALA 194 GLU 195 CYS - 196 GLU 197 LEU 198 LEU 199 ALA 200 ARG - 201 VAL 202 ILE 203 LYS 204 ALA 205 VAL - 206 LEU 207 LEU 208 ARG 209 SER 210 ILE - 211 GLU 212 GLN 213 GLY 214 GLY 215 THR - 216 THR 217 LEU 218 LYS 219 ASP 220 PHE - 221 LEU 222 GLN 223 SER 224 ASP 225 GLY - 226 LYS 227 PRO 228 GLY 229 TYR 230 PHE - 231 ALA 232 GLN 233 GLU 234 LEU 235 GLN - 236 VAL 237 TYR 238 GLY 239 ARG 240 LYS - 241 GLY 242 GLU 243 PRO 244 CYS 245 ARG - 246 VAL 247 CYS 248 GLY 249 THR 250 PRO - 251 ILE 252 VAL 253 ALA 254 THR 255 LYS - 256 HIS 257 ALA 258 GLN 259 ARG 260 ALA - 261 THR 262 PHE 263 TYR 264 CYS 265 ARG - 266 GLN 267 CYS 268 GLN 269 LYS - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-04-29 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1K82 "A Chain A, Crystal Structure Of E.ColiFormamidopyrimidine-Dna Glycosylase (Fpg) CovalentlyTrapped With Dna" 100.37 268 100 100 1e-156 - DBJ BAB37933.1 "formamidopyrimidine DNA glycosylase[Escherichia coli O157:H7]" 100.00 269 100 100 1e-156 - EMBL CAA29431.1 "unnamed protein product [Escherichia coli]" 100.00 269 100 100 1e-156 - GenBank AAB18612.1 "formamidopyrimidine-DNA glycosylase[Escherichia coli]" 100.00 269 100 100 1e-156 - GenBank AAC76659.1 "formamidopyrimidine DNA glycosylase[Escherichia coli K12]" 100.00 269 100 100 1e-156 - GenBank AAG58779.1 "formamidopyrimidine DNA glycosylase[Escherichia coli O157:H7 EDL933]" 100.00 269 100 100 1e-156 - GenBank AAP19071.1 "formamidopyrimidine DNA glycosylase[Shigella flexneri 2a str. 2457T]" 100.00 269 100 100 1e-156 - GenBank AAN45121.1 "formamidopyrimidine DNA glycosylase[Shigella flexneri 2a str. 301]" 96.76 278 100 100 1e-156 - PIR DGECFP "DNA-formamidopyrimidine glycosylase (EC3.2.2.23) - Escherichia coli (strain K-12)" 100.00 269 100 100 1e-156 - PIR F91192 "formamidopyrimidine DNA glycosylase ECs4510[imported] - Escherichia coli (strain O157:H7, substrainRIMD 0509952)" 100.00 269 100 100 1e-156 - PIR G86039 "formamidopyrimidine DNA glycosylase[imported] - Escherichia coli (strain O157:H7, substrainEDL933)" 100.00 269 100 100 1e-156 - REF NP_418092.1 "formamidopyrimidine DNA glycosylase[Escherichia coli K12]" 100.00 269 100 100 1e-156 - REF NP_290215.1 "formamidopyrimidine DNA glycosylase[Escherichia coli O157:H7 EDL933]" 100.00 269 100 100 1e-156 - REF NP_312537.1 "formamidopyrimidine DNA glycosylase[Escherichia coli O157:H7]" 100.00 269 100 100 1e-156 - REF NP_839260.1 "formamidopyrimidine DNA glycosylase[Shigella flexneri 2a str. 2457T]" 100.00 269 100 100 1e-156 - REF NP_709414.1 "formamidopyrimidine DNA glycosylase[Shigella flexneri 2a str. 301]" 96.76 278 100 100 1e-156 - SWISS-PROT P05523 "FPG_ECOLI Formamidopyrimidine-DNA glycosylase(FAPY-DNA glycosylase)" 100.00 269 100 100 1e-156 - SWISS-PROT Q8FC87 "FPG_ECOL6 Formamidopyrimidine-DNA glycosylase(Fapy-DNA glycosylase)" 100.00 269 99 99 1e-155 - SWISS-PROT Q8XDA9 "FPG_ECO57 Formamidopyrimidine-DNA glycosylase(Fapy-DNA glycosylase)" 100.00 269 100 100 1e-156 - - stop_ - -save_ - - - ############# - # Ligands # - ############# - -save_ZN_2+ - _Saveframe_category ligand - - _Mol_type non-polymer - _Name_common 'ZINC (II) ION' - _Abbreviation_common Zn - _Name_IUPAC . - _BMRB_code ZN_2+ - _PDB_code ZN - _Mol_empirical_formula Zn1 - _Mol_charge 2+ - _Mol_paramagnetic no - _Mol_aromatic no - _Details . - - loop_ - _Atom_name - _PDB_atom_name - _Atom_type - _Atom_chirality - _Atom_charge - _Atom_oxidation_number - _Atom_unpaired_electrons - - ZN ZN ZN ? 2+ ? ? - - stop_ - -save_ - - - ######################################## - # Molecular bond linkage definitions # - ######################################## - -save_crosslink_bond_definitions - _Saveframe_category crosslink_bonds - - - loop_ - _Bond_order - _Bond_type - _Atom_one_mol_system_component_name - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_atom_name - _Atom_two_mol_system_component_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_atom_name - - single coordination Fpg 245 CYS SG "Zinc ion(II)" . . ZN - single coordination Fpg 248 CYS SG "Zinc ion(II)" . . ZN - single coordination Fpg 265 CYS SG "Zinc ion(II)" . . ZN - single coordination Fpg 268 CYS SG "Zinc ion(II)" . . ZN - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $Fpg "E. coli" 562 Eubacteria . Escherichia coli - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_type - _Vector_name - - $Fpg 'recombinant technology' "E. coli" Escherichia coli BL21(DE3) plasmid pET-11d - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_Sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $Fpg 0.8 mM "[U-2H; U-13C; U-15N]" - "phosphate buffer" 300 mM . - DTT 3 mM . - NaN3 50 uM . - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_FELIX - _Saveframe_category software - - _Name FELIX - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model UnityPlus - _Field_strength 600 - -save_ - - -save_NMR_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model Nova - _Field_strength 750 - -save_ - - -save_NMR_spectrometer_3 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model Nova - _Field_strength 800 - -save_ - - -save_NMR_spectrometer_4 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model Nova - _Field_strength 900 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -HNCA -HNCOCA -CBCA(CO)NH -HNCACB -HNCO -HNCACO -1H-15N NOESY -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_cond_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 7.1 0.1 n/a - temperature 298 1 K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 - DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 - DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_cs_set_1 - _Saveframe_category assigned_chemical_shifts - - _Details -; -The carbon chemical shifts are for a perdeuterated sample. -Hence, the 13Ca, 13Cb, and 15N chemical shifts reported here -are shifted upfield approximately 0.4, 0.8, and 0.23 ppm, respectively, -relative to the chemical shifts expected for a fully protonated sample. -; - - loop_ - _Sample_label - - $Sample_1 - - stop_ - - _Sample_conditions_label $cond_1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name Fpg - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 3 9 THR H H 7.45 0.02 1 - 4 9 THR C C 173.80 0.1 1 - 5 9 THR CA C 61.13 0.1 1 - 8 10 SER H H 7.87 0.02 1 - 9 10 SER CA C 57.83 0.1 1 - 10 10 SER CB C 70.43 0.1 1 - 11 10 SER N N 121.18 0.1 1 - 12 16 PRO C C 177.70 0.1 1 - 13 16 PRO CA C 64.83 0.1 1 - 14 17 HIS H H 7.35 0.02 1 - 15 17 HIS C C 173.80 0.1 1 - 16 17 HIS CA C 56.63 0.1 1 - 17 17 HIS CB C 32.93 0.1 1 - 18 17 HIS N N 114.88 0.1 1 - 19 18 LEU H H 7.08 0.02 1 - 20 18 LEU C C 179.90 0.1 1 - 21 18 LEU CA C 55.23 0.1 1 - 22 18 LEU CB C 45.13 0.1 1 - 23 18 LEU N N 114.68 0.1 1 - 24 19 VAL H H 7.66 0.02 1 - 25 19 VAL C C 178.30 0.1 1 - 26 19 VAL CA C 65.63 0.1 1 - 27 19 VAL CB C 30.63 0.1 1 - 28 19 VAL N N 115.98 0.1 1 - 29 20 GLY H H 8.62 0.02 1 - 30 20 GLY C C 173.70 0.1 1 - 31 20 GLY CA C 45.13 0.1 1 - 32 20 GLY N N 116.18 0.1 1 - 33 21 ALA H H 8.21 0.02 1 - 34 21 ALA C C 175.00 0.1 1 - 35 21 ALA CA C 50.33 0.1 1 - 36 21 ALA CB C 20.33 0.1 1 - 37 21 ALA N N 124.48 0.1 1 - 38 22 THR H H 8.53 0.02 1 - 39 22 THR C C 174.30 0.1 1 - 40 22 THR CA C 61.63 0.1 1 - 42 22 THR N N 113.58 0.1 1 - 43 23 ILE H H 9.18 0.02 1 - 44 23 ILE C C 175.70 0.1 1 - 45 23 ILE CA C 61.33 0.1 1 - 46 23 ILE CB C 39.03 0.1 1 - 47 23 ILE N N 127.88 0.1 1 - 48 24 LEU H H 9.56 0.02 1 - 49 24 LEU C C 178.00 0.1 1 - 50 24 LEU CA C 57.83 0.1 1 - 52 24 LEU N N 130.68 0.1 1 - 53 25 HIS H H 7.25 0.02 1 - 54 25 HIS C C 171.70 0.1 1 - 55 25 HIS CA C 55.03 0.1 1 - 56 25 HIS CB C 30.63 0.1 1 - 57 25 HIS N N 109.38 0.1 1 - 58 26 ALA H H 9.22 0.02 1 - 59 26 ALA C C 177.10 0.1 1 - 60 26 ALA CA C 50.13 0.1 1 - 61 26 ALA CB C 22.23 0.1 1 - 62 26 ALA N N 122.18 0.1 1 - 63 27 VAL H H 9.21 0.02 1 - 64 27 VAL C C 174.50 0.1 1 - 65 27 VAL CA C 61.83 0.1 1 - 66 27 VAL CB C 33.43 0.1 1 - 67 27 VAL N N 122.88 0.1 1 - 68 28 VAL H H 8.84 0.02 1 - 70 28 VAL CA C 60.93 0.1 1 - 71 28 VAL CB C 31.13 0.1 1 - 72 28 VAL N N 127.48 0.1 1 - 73 29 ARG H H 8.73 0.02 1 - 74 29 ARG C C 177.20 0.1 1 - 75 29 ARG CA C 57.83 0.1 1 - 77 30 ASN H H 7.28 0.02 1 - 78 30 ASN C C 173.20 0.1 1 - 79 30 ASN CA C 53.83 0.1 1 - 80 30 ASN CB C 40.43 0.1 1 - 81 30 ASN N N 115.98 0.1 1 - 82 31 GLY H H 8.42 0.02 1 - 83 31 GLY C C 175.10 0.1 1 - 84 31 GLY CA C 44.03 0.1 1 - 85 31 GLY N N 108.58 0.1 1 - 86 32 ARG H H 8.21 0.02 1 - 87 32 ARG C C 175.20 0.1 1 - 88 32 ARG CA C 54.83 0.1 1 - 89 32 ARG CB C 27.83 0.1 1 - 90 32 ARG N N 123.38 0.1 1 - 91 33 LEU H H 6.63 0.02 1 - 93 33 LEU CA C 53.63 0.1 1 - 94 33 LEU CB C 40.03 0.1 1 - 95 33 LEU N N 124.08 0.1 1 - 96 34 ARG H H 8.81 0.02 1 - 97 34 ARG C C 177.60 0.1 1 - 98 34 ARG CA C 60.23 0.1 1 - 99 34 ARG CB C 30.33 0.1 1 - 100 34 ARG N N 124.68 0.1 1 - 101 35 TRP H H 7.18 0.02 1 - 102 35 TRP CA C 55.53 0.1 1 - 103 35 TRP CB C 30.53 0.1 1 - 104 35 TRP N N 110.88 0.1 1 - 105 36 PRO C C 178.20 0.1 1 - 106 36 PRO CA C 63.23 0.1 1 - 107 37 VAL H H 8.96 0.02 1 - 108 37 VAL C C 178.20 0.1 1 - 109 37 VAL CA C 63.93 0.1 1 - 110 37 VAL CB C 31.53 0.1 1 - 111 37 VAL N N 126.68 0.1 1 - 112 38 SER H H 7.84 0.02 1 - 113 38 SER C C 175.10 0.1 1 - 114 38 SER CA C 60.93 0.1 1 - 115 38 SER CB C 64.33 0.1 1 - 116 38 SER N N 122.58 0.1 1 - 117 39 GLU H H 9.21 0.02 1 - 118 39 GLU C C 178.40 0.1 1 - 119 39 GLU CA C 59.73 0.1 1 - 120 39 GLU CB C 29.23 0.1 1 - 121 39 GLU N N 125.68 0.1 1 - 122 40 GLU H H 9.84 0.02 1 - 123 40 GLU CA C 60.63 0.1 1 - 124 40 GLU CB C 26.83 0.1 1 - 125 40 GLU N N 116.88 0.1 1 - 126 41 ILE H H 7.66 0.02 1 - 127 41 ILE C C 176.70 0.1 1 - 128 41 ILE CA C 62.73 0.1 1 - 131 42 TYR H H 7.08 0.02 1 - 132 42 TYR C C 178.60 0.1 1 - 133 42 TYR CA C 61.33 0.1 1 - 134 42 TYR CB C 38.13 0.1 1 - 135 42 TYR N N 113.58 0.1 1 - 136 43 ARG H H 6.91 0.02 1 - 137 43 ARG C C 175.70 0.1 1 - 138 43 ARG CA C 55.03 0.1 1 - 139 43 ARG CB C 30.63 0.1 1 - 140 43 ARG N N 112.88 0.1 1 - 141 44 LEU H H 6.88 0.02 1 - 142 44 LEU C C 177.80 0.1 1 - 143 44 LEU CA C 56.23 0.1 1 - 144 44 LEU CB C 43.23 0.1 1 - 145 44 LEU N N 121.48 0.1 1 - 146 45 SER H H 8.31 0.02 1 - 148 45 SER CA C 57.33 0.1 1 - 150 45 SER N N 115.48 0.1 1 - 151 46 ASP H H 8.41 0.02 1 - 156 47 GLN H H 7.70 0.02 1 - 162 49 VAL H H 7.80 0.02 1 - 167 50 LEU H H 9.49 0.02 1 - 172 51 SER H H 7.53 0.02 1 - 177 52 VAL H H 8.86 0.02 1 - 180 60 LEU C C 176.00 0.1 1 - 181 60 LEU CA C 53.63 0.1 1 - 182 61 LEU H H 9.59 0.02 1 - 184 61 LEU CA C 53.63 0.1 1 - 185 61 LEU CB C 42.43 0.1 1 - 186 61 LEU N N 123.38 0.1 1 - 187 62 GLU H H 8.05 0.02 1 - 188 62 GLU CA C 55.93 0.1 1 - 190 62 GLU N N 125.38 0.1 1 - 193 65 GLU H H 8.04 0.02 1 - 198 66 GLY H H 7.01 0.02 1 - 202 67 TRP H H 8.00 0.02 1 - 207 68 ILE H H 8.69 0.02 1 - 208 68 ILE CA C 60.23 0.1 1 - 211 69 ILE H H 9.25 0.02 1 - 212 69 ILE CA C 59.93 0.1 1 - 213 69 ILE N N 127.68 0.1 1 - 216 76 GLY H H 7.84 0.02 1 - 220 77 SER H H 9.04 0.02 1 - 225 79 ARG H H 8.57 0.02 1 - 230 80 ILE H H 8.46 0.02 1 - 235 90 HIS CA C 53.63 0.1 1 - 236 91 ASP H H 6.99 0.02 1 - 237 91 ASP C C 176.50 0.1 1 - 238 91 ASP CA C 52.73 0.1 1 - 240 91 ASP N N 121.08 0.1 1 - 241 92 HIS H H 7.12 0.02 1 - 242 92 HIS C C 176.30 0.1 1 - 243 92 HIS CA C 59.03 0.1 1 - 244 92 HIS N N 122.48 0.1 1 - 245 93 VAL H H 7.43 0.02 1 - 246 93 VAL C C 173.50 0.1 1 - 247 93 VAL CA C 61.63 0.1 1 - 249 93 VAL N N 115.08 0.1 1 - 250 94 ASP H H 8.70 0.02 1 - 252 94 ASP CA C 52.23 0.1 1 - 253 94 ASP CB C 44.63 0.1 1 - 254 94 ASP N N 123.48 0.1 1 - 255 95 LEU H H 9.31 0.02 1 - 256 95 LEU C C 175.00 0.1 1 - 257 95 LEU CA C 54.33 0.1 1 - 260 96 VAL H H 8.26 0.02 1 - 261 96 VAL C C 174.90 0.1 1 - 262 96 VAL CA C 63.43 0.1 1 - 263 96 VAL CB C 31.13 0.1 1 - 264 96 VAL N N 125.08 0.1 1 - 265 97 MET H H 8.39 0.02 1 - 266 97 MET CA C 52.73 0.1 1 - 267 97 MET CB C 36.73 0.1 1 - 268 97 MET N N 122.78 0.1 1 - 269 98 SER H H 9.51 0.02 1 - 270 98 SER C C 174.40 0.1 1 - 271 98 SER CA C 60.63 0.1 1 - 272 98 SER N N 115.98 0.1 1 - 273 99 ASN H H 7.25 0.02 1 - 274 99 ASN C C 176.10 0.1 1 - 275 99 ASN CA C 51.93 0.1 1 - 276 99 ASN CB C 37.63 0.1 1 - 277 99 ASN N N 117.58 0.1 1 - 278 100 GLY H H 7.87 0.02 1 - 280 100 GLY CA C 45.43 0.1 1 - 281 100 GLY N N 107.48 0.1 1 - 282 101 LYS H H 7.30 0.02 1 - 283 101 LYS CA C 54.53 0.1 1 - 286 102 VAL C C 175.40 0.1 1 - 287 102 VAL CA C 59.73 0.1 1 - 288 103 LEU H H 8.94 0.02 1 - 289 103 LEU C C 173.80 0.1 1 - 290 103 LEU CA C 53.63 0.1 1 - 291 103 LEU CB C 42.83 0.1 1 - 292 103 LEU N N 126.88 0.1 1 - 293 104 ARG H H 9.35 0.02 1 - 294 104 ARG C C 175.00 0.1 1 - 295 104 ARG CA C 55.23 0.1 1 - 296 104 ARG CB C 33.43 0.1 1 - 297 104 ARG N N 129.28 0.1 1 - 298 105 TYR H H 9.43 0.02 1 - 299 105 TYR C C 173.20 0.1 1 - 300 105 TYR CA C 55.73 0.1 1 - 302 105 TYR N N 130.98 0.1 1 - 303 106 THR H H 8.33 0.02 1 - 304 106 THR C C 174.10 0.1 1 - 305 106 THR CA C 60.93 0.1 1 - 306 106 THR CB C 70.93 0.1 1 - 307 106 THR N N 126.48 0.1 1 - 308 107 ASP H H 7.98 0.02 1 - 309 107 ASP CA C 51.73 0.1 1 - 310 107 ASP CB C 42.83 0.1 1 - 311 107 ASP N N 117.08 0.1 1 - 313 108 PRO CA C 64.43 0.1 1 - 314 109 ARG H H 7.49 0.02 1 - 315 109 ARG C C 174.90 0.1 1 - 316 109 ARG CA C 55.03 0.1 1 - 317 109 ARG CB C 29.63 0.1 1 - 318 109 ARG N N 113.18 0.1 1 - 319 110 ARG H H 7.40 0.02 1 - 320 110 ARG C C 177.90 0.1 1 - 321 110 ARG CA C 58.53 0.1 1 - 322 110 ARG CB C 26.83 0.1 1 - 323 110 ARG N N 113.18 0.1 1 - 324 111 PHE H H 7.49 0.02 1 - 325 111 PHE C C 176.60 0.1 1 - 326 111 PHE CA C 56.63 0.1 1 - 328 111 PHE N N 115.98 0.1 1 - 329 112 GLY H H 8.14 0.02 1 - 331 112 GLY CA C 44.23 0.1 1 - 332 112 GLY N N 108.98 0.1 1 - 333 113 ALA H H 9.15 0.02 1 - 338 114 TRP H H 9.05 0.02 1 - 343 115 LEU H H 9.31 0.02 1 - 347 116 TRP H H 8.52 0.02 1 - 352 117 THR H H 7.88 0.02 1 - 353 117 THR C C 173.90 0.1 1 - 354 117 THR CA C 59.53 0.1 1 - 357 118 LYS H H 8.52 0.02 1 - 358 118 LYS C C 176.40 0.1 1 - 359 118 LYS CA C 59.03 0.1 1 - 360 118 LYS N N 127.88 0.1 1 - 361 119 GLU H H 7.71 0.02 1 - 362 119 GLU CA C 54.13 0.1 1 - 363 119 GLU N N 113.98 0.1 1 - 366 125 VAL H H 8.83 0.02 1 - 371 126 LEU H H 7.87 0.02 1 - 372 126 LEU C C 177.90 0.1 1 - 373 126 LEU CA C 57.83 0.1 1 - 376 127 THR H H 8.38 0.02 1 - 377 127 THR CA C 67.03 0.1 1 - 378 127 THR N N 116.58 0.1 1 - 379 133 PRO C C 177.00 0.1 1 - 380 133 PRO CA C 63.43 0.1 1 - 381 134 LEU H H 7.71 0.02 1 - 382 134 LEU C C 177.00 0.1 1 - 383 134 LEU CA C 54.13 0.1 1 - 384 134 LEU CB C 39.03 0.1 1 - 385 134 LEU N N 113.98 0.1 1 - 386 135 SER H H 7.56 0.02 1 - 387 135 SER CA C 57.63 0.1 1 - 388 135 SER CB C 66.23 0.1 1 - 389 135 SER N N 115.48 0.1 1 - 390 136 ASP H H 8.31 0.02 1 - 391 136 ASP C C 176.80 0.1 1 - 392 136 ASP CA C 55.93 0.1 1 - 393 136 ASP CB C 40.93 0.1 1 - 394 136 ASP N N 118.28 0.1 1 - 395 137 ASP H H 7.76 0.02 1 - 397 137 ASP CA C 55.53 0.1 1 - 398 137 ASP CB C 40.93 0.1 1 - 399 137 ASP N N 116.58 0.1 1 - 400 138 PHE H H 7.25 0.02 1 - 401 138 PHE C C 172.10 0.1 1 - 402 138 PHE CA C 57.63 0.1 1 - 403 138 PHE CB C 38.63 0.1 1 - 404 138 PHE N N 117.58 0.1 1 - 405 139 ASN H H 6.41 0.02 1 - 406 139 ASN C C 174.20 0.1 1 - 407 139 ASN CA C 51.23 0.1 1 - 408 139 ASN CB C 40.03 0.1 1 - 409 139 ASN N N 119.68 0.1 1 - 410 140 GLY H H 8.86 0.02 1 - 411 140 GLY C C 174.00 0.1 1 - 412 140 GLY CA C 47.73 0.1 1 - 413 140 GLY N N 106.98 0.1 1 - 414 141 GLU H H 8.31 0.02 1 - 416 141 GLU CA C 59.93 0.1 1 - 418 141 GLU N N 122.88 0.1 1 - 419 142 TYR H H 8.38 0.02 1 - 424 143 LEU H H 8.13 0.02 1 - 429 144 HIS H H 8.76 0.02 1 - 430 144 HIS CA C 61.33 0.1 1 - 431 144 HIS CB C 31.13 0.1 1 - 433 145 GLN H H 8.31 0.02 1 - 434 145 GLN C C 179.80 0.1 1 - 435 145 GLN CA C 59.03 0.1 1 - 436 145 GLN CB C 27.83 0.1 1 - 437 145 GLN N N 118.28 0.1 1 - 438 146 LYS H H 7.86 0.02 1 - 439 146 LYS C C 178.80 0.1 1 - 440 146 LYS CA C 55.93 0.1 1 - 441 146 LYS CB C 32.53 0.1 1 - 442 146 LYS N N 116.18 0.1 1 - 443 147 CYS H H 7.98 0.02 1 - 444 147 CYS C C 175.10 0.1 1 - 445 147 CYS CA C 62.53 0.1 1 - 446 147 CYS CB C 28.23 0.1 1 - 447 147 CYS N N 116.68 0.1 1 - 448 148 ALA H H 7.15 0.02 1 - 449 148 ALA CA C 55.03 0.1 1 - 450 148 ALA N N 121.78 0.1 1 - 451 151 LYS C C 175.80 0.1 1 - 452 151 LYS CA C 55.03 0.1 1 - 453 151 LYS CB C 30.13 0.1 1 - 454 152 THR H H 7.26 0.02 1 - 455 152 THR C C 172.60 0.1 1 - 456 152 THR CA C 60.63 0.1 1 - 457 152 THR CB C 70.43 0.1 1 - 458 152 THR N N 114.08 0.1 1 - 459 153 ALA H H 8.65 0.02 1 - 460 153 ALA C C 178.90 0.1 1 - 461 153 ALA CA C 52.93 0.1 1 - 462 153 ALA CB C 17.93 0.1 1 - 463 153 ALA N N 128.08 0.1 1 - 464 154 ILE H H 8.98 0.02 1 - 465 154 ILE C C 175.00 0.1 1 - 466 154 ILE CA C 60.43 0.1 1 - 467 154 ILE CB C 39.03 0.1 1 - 468 154 ILE N N 119.68 0.1 1 - 469 155 LYS H H 7.23 0.02 1 - 470 155 LYS CA C 63.43 0.1 1 - 471 155 LYS CB C 29.23 0.1 1 - 472 155 LYS N N 120.28 0.1 1 - 474 156 PRO CA C 64.83 0.1 1 - 475 157 TRP H H 7.22 0.02 1 - 480 158 LEU H H 7.80 0.02 1 - 485 159 MET H H 6.68 0.02 1 - 490 160 ASP H H 7.71 0.02 1 - 495 161 ASN H H 8.65 0.02 1 - 500 162 LYS H H 8.98 0.02 1 - 505 163 LEU H H 7.88 0.02 1 - 509 172 ALA C C 180.00 0.1 1 - 510 172 ALA CA C 57.13 0.1 1 - 511 173 SER H H 8.42 0.02 1 - 512 173 SER C C 174.10 0.1 1 - 513 173 SER CA C 65.33 0.1 1 - 514 173 SER N N 119.58 0.1 1 - 515 174 GLU H H 7.43 0.02 1 - 516 174 GLU C C 179.80 0.1 1 - 517 174 GLU CA C 59.73 0.1 1 - 518 174 GLU CB C 32.03 0.1 1 - 519 174 GLU N N 116.18 0.1 1 - 520 175 SER H H 8.77 0.02 1 - 522 175 SER CA C 62.73 0.1 1 - 523 175 SER N N 117.08 0.1 1 - 524 176 LEU H H 7.49 0.02 1 - 525 176 LEU C C 178.60 0.1 1 - 526 176 LEU CA C 58.83 0.1 1 - 527 176 LEU CB C 38.63 0.1 1 - 529 177 PHE H H 7.69 0.02 1 - 530 177 PHE CA C 62.33 0.1 1 - 531 177 PHE CB C 38.63 0.1 1 - 532 177 PHE N N 118.28 0.1 1 - 533 178 ALA H H 7.84 0.02 1 - 534 178 ALA C C 178.60 0.1 1 - 535 178 ALA CA C 54.33 0.1 1 - 536 178 ALA CB C 17.93 0.1 1 - 537 178 ALA N N 122.58 0.1 1 - 538 179 ALA H H 7.98 0.02 1 - 539 179 ALA C C 175.80 0.1 1 - 540 179 ALA CA C 51.53 0.1 1 - 541 179 ALA CB C 20.33 0.1 1 - 542 179 ALA N N 116.68 0.1 1 - 543 180 GLY H H 7.77 0.02 1 - 544 180 GLY C C 175.70 0.1 1 - 545 180 GLY CA C 46.83 0.1 1 - 546 180 GLY N N 108.38 0.1 1 - 547 181 ILE H H 8.31 0.02 1 - 548 181 ILE C C 174.00 0.1 1 - 549 181 ILE CA C 59.93 0.1 1 - 550 181 ILE CB C 41.43 0.1 1 - 551 181 ILE N N 122.88 0.1 1 - 552 182 HIS H H 8.12 0.02 1 - 553 182 HIS CA C 52.73 0.1 1 - 554 182 HIS N N 121.58 0.1 1 - 555 183 PRO C C 175.40 0.1 1 - 556 183 PRO CA C 64.63 0.1 1 - 557 183 PRO CB C 32.93 0.1 1 - 558 184 ASP H H 9.97 0.02 1 - 559 184 ASP C C 178.20 0.1 1 - 560 184 ASP CA C 54.83 0.1 1 - 561 184 ASP CB C 41.43 0.1 1 - 562 184 ASP N N 115.48 0.1 1 - 563 185 ARG H H 7.78 0.02 1 - 564 185 ARG C C 176.40 0.1 1 - 565 185 ARG CA C 55.73 0.1 1 - 566 185 ARG CB C 28.23 0.1 1 - 567 185 ARG N N 121.38 0.1 1 - 568 186 LEU H H 8.67 0.02 1 - 570 186 LEU CA C 54.53 0.1 1 - 571 186 LEU CB C 40.93 0.1 1 - 572 186 LEU N N 120.98 0.1 1 - 573 187 ALA H H 9.35 0.02 1 - 574 187 ALA C C 178.30 0.1 1 - 575 187 ALA CA C 55.93 0.1 1 - 576 187 ALA CB C 17.53 0.1 1 - 577 187 ALA N N 129.68 0.1 1 - 578 188 SER H H 7.73 0.02 1 - 579 188 SER C C 175.10 0.1 1 - 580 188 SER CA C 59.93 0.1 1 - 581 188 SER CB C 62.93 0.1 1 - 582 188 SER N N 110.38 0.1 1 - 583 189 SER H H 8.09 0.02 1 - 584 189 SER C C 175.40 0.1 1 - 585 189 SER CA C 59.03 0.1 1 - 586 189 SER CB C 66.23 0.1 1 - 587 189 SER N N 117.78 0.1 1 - 588 190 LEU H H 7.30 0.02 1 - 589 190 LEU C C 178.00 0.1 1 - 590 190 LEU CA C 55.23 0.1 1 - 591 190 LEU CB C 41.83 0.1 1 - 592 190 LEU N N 124.88 0.1 1 - 593 191 SER H H 9.67 0.02 1 - 598 192 LEU H H 8.87 0.02 1 - 603 193 ALA H H 8.26 0.02 1 - 607 194 GLU H H 8.04 0.02 1 - 612 195 CYS H H 8.26 0.02 1 - 617 196 GLU H H 8.94 0.02 1 - 622 197 LEU H H 7.74 0.02 1 - 627 208 ARG C C 179.10 0.1 1 - 628 208 ARG CA C 56.63 0.1 1 - 629 209 SER H H 7.07 0.02 1 - 630 209 SER CA C 64.63 0.1 1 - 631 209 SER CB C 66.73 0.1 1 - 632 209 SER N N 111.48 0.1 1 - 633 210 ILE H H 8.50 0.02 1 - 634 210 ILE CA C 59.53 0.1 1 - 635 210 ILE CB C 46.13 0.1 1 - 636 210 ILE N N 119.58 0.1 1 - 637 212 GLN C C 177.30 0.1 1 - 638 212 GLN CA C 56.63 0.1 1 - 639 212 GLN CB C 28.73 0.1 1 - 640 213 GLY H H 8.07 0.02 1 - 641 213 GLY C C 175.00 0.1 1 - 642 213 GLY CA C 45.83 0.1 1 - 643 213 GLY N N 108.08 0.1 1 - 644 214 GLY H H 8.19 0.02 1 - 645 214 GLY C C 174.70 0.1 1 - 646 214 GLY CA C 45.63 0.1 1 - 647 214 GLY N N 108.48 0.1 1 - 648 215 THR H H 8.02 0.02 1 - 649 215 THR C C 174.90 0.1 1 - 650 215 THR CA C 62.33 0.1 1 - 651 215 THR N N 113.18 0.1 1 - 652 216 THR H H 8.15 0.02 1 - 653 216 THR C C 175.00 0.1 1 - 654 216 THR CA C 62.03 0.1 1 - 655 216 THR CB C 70.43 0.1 1 - 656 216 THR N N 115.48 0.1 1 - 657 217 LEU H H 8.15 0.02 1 - 658 217 LEU C C 177.80 0.1 1 - 659 217 LEU CA C 55.93 0.1 1 - 660 217 LEU CB C 41.43 0.1 1 - 661 217 LEU N N 123.38 0.1 1 - 662 218 LYS H H 8.12 0.02 1 - 663 218 LYS C C 176.80 0.1 1 - 664 218 LYS CA C 57.33 0.1 1 - 666 218 LYS N N 120.38 0.1 1 - 667 219 ASP H H 8.08 0.02 1 - 669 219 ASP CA C 55.03 0.1 1 - 670 219 ASP CB C 40.93 0.1 1 - 671 219 ASP N N 119.28 0.1 1 - 672 220 PHE H H 7.98 0.02 1 - 673 220 PHE C C 176.20 0.1 1 - 674 220 PHE CA C 58.83 0.1 1 - 677 221 LEU H H 8.09 0.02 1 - 678 221 LEU C C 177.60 0.1 1 - 679 221 LEU CA C 55.53 0.1 1 - 681 221 LEU N N 121.18 0.1 1 - 682 222 GLN H H 8.08 0.02 1 - 683 222 GLN C C 176.50 0.1 1 - 684 222 GLN CA C 55.73 0.1 1 - 685 222 GLN CB C 29.23 0.1 1 - 686 222 GLN N N 119.28 0.1 1 - 687 223 SER H H 8.24 0.02 1 - 688 223 SER C C 174.50 0.1 1 - 689 223 SER CA C 59.03 0.1 1 - 690 223 SER CB C 63.93 0.1 1 - 691 223 SER N N 116.28 0.1 1 - 692 224 ASP H H 8.24 0.02 1 - 693 224 ASP C C 176.80 0.1 1 - 694 224 ASP CA C 54.33 0.1 1 - 695 224 ASP CB C 40.93 0.1 1 - 696 224 ASP N N 121.18 0.1 1 - 697 225 GLY H H 8.21 0.02 1 - 699 225 GLY CA C 45.43 0.1 1 - 700 225 GLY N N 108.08 0.1 1 - 701 226 LYS H H 7.94 0.02 1 - 702 226 LYS CA C 54.33 0.1 1 - 703 226 LYS CB C 32.03 0.1 1 - 705 227 PRO C C 177.50 0.1 1 - 706 227 PRO CA C 63.23 0.1 1 - 707 228 GLY H H 8.39 0.02 1 - 708 228 GLY C C 173.70 0.1 1 - 709 228 GLY CA C 45.43 0.1 1 - 710 228 GLY N N 108.88 0.1 1 - 711 229 TYR H H 7.88 0.02 1 - 712 229 TYR C C 175.50 0.1 1 - 713 229 TYR CA C 58.03 0.1 1 - 714 229 TYR CB C 39.03 0.1 1 - 715 229 TYR N N 119.78 0.1 1 - 716 230 PHE H H 7.88 0.02 1 - 718 230 PHE CA C 57.63 0.1 1 - 719 230 PHE CB C 39.53 0.1 1 - 720 230 PHE N N 120.48 0.1 1 - 721 231 ALA H H 7.95 0.02 1 - 722 231 ALA C C 177.50 0.1 1 - 723 231 ALA CA C 52.73 0.1 1 - 725 231 ALA N N 124.68 0.1 1 - 726 232 GLN H H 8.00 0.02 1 - 727 232 GLN CA C 55.73 0.1 1 - 728 232 GLN CB C 29.23 0.1 1 - 729 232 GLN N N 117.78 0.1 1 - 730 233 GLU C C 176.40 0.1 1 - 731 233 GLU CA C 55.93 0.1 1 - 732 233 GLU CB C 31.03 0.1 1 - 733 234 LEU H H 8.12 0.02 1 - 734 234 LEU C C 177.20 0.1 1 - 735 234 LEU CA C 54.53 0.1 1 - 737 234 LEU N N 123.98 0.1 1 - 738 235 GLN H H 10.94 0.02 1 - 740 235 GLN CA C 57.33 0.1 1 - 741 235 GLN CB C 31.13 0.1 1 - 742 235 GLN N N 123.18 0.1 1 - 743 236 VAL H H 10.11 0.02 1 - 744 236 VAL C C 173.60 0.1 1 - 745 236 VAL CA C 62.03 0.1 1 - 746 236 VAL CB C 34.83 0.1 1 - 748 237 TYR H H 8.98 0.02 1 - 749 237 TYR CA C 60.63 0.1 1 - 750 237 TYR CB C 38.63 0.1 1 - 751 237 TYR N N 123.68 0.1 1 - 752 238 GLY C C 174.50 0.1 1 - 753 238 GLY CA C 45.43 0.1 1 - 754 238 GLY N N 108.88 0.1 1 - 755 238 GLY H H 3.03 0.02 1 - 756 239 ARG H H 6.63 0.02 1 - 757 239 ARG C C 175.40 0.1 1 - 758 239 ARG CA C 54.83 0.1 1 - 759 239 ARG CB C 28.73 0.1 1 - 760 239 ARG N N 116.78 0.1 1 - 761 240 LYS H H 7.25 0.02 1 - 762 240 LYS C C 178.00 0.1 1 - 763 240 LYS CA C 59.03 0.1 1 - 764 240 LYS CB C 32.53 0.1 1 - 765 240 LYS N N 118.28 0.1 1 - 766 241 GLY H H 9.22 0.02 1 - 767 241 GLY C C 173.40 0.1 1 - 768 241 GLY CA C 45.63 0.1 1 - 769 241 GLY N N 115.28 0.1 1 - 770 242 GLU H H 8.18 0.02 1 - 771 242 GLU CA C 53.83 0.1 1 - 772 242 GLU CB C 32.53 0.1 1 - 773 242 GLU N N 121.78 0.1 1 - 774 243 PRO C C 177.90 0.1 1 - 775 243 PRO CA C 63.23 0.1 1 - 776 243 PRO CB C 31.53 0.1 1 - 777 244 CYS H H 8.46 0.02 1 - 778 244 CYS C C 178.60 0.1 1 - 779 244 CYS CA C 59.93 0.1 1 - 780 244 CYS CB C 31.53 0.1 1 - 781 244 CYS N N 128.08 0.1 1 - 782 245 ARG H H 9.82 0.02 1 - 783 245 ARG C C 176.70 0.1 1 - 784 245 ARG CA C 58.53 0.1 1 - 785 245 ARG CB C 29.73 0.1 1 - 786 245 ARG N N 130.18 0.1 1 - 787 246 VAL H H 9.75 0.02 1 - 788 246 VAL C C 177.70 0.1 1 - 789 246 VAL CA C 65.13 0.1 1 - 790 246 VAL CB C 32.53 0.1 1 - 791 246 VAL N N 122.58 0.1 1 - 792 247 CYS H H 8.60 0.02 1 - 793 247 CYS C C 177.30 0.1 1 - 794 247 CYS CA C 59.03 0.1 1 - 795 247 CYS CB C 33.43 0.1 1 - 796 247 CYS N N 118.28 0.1 1 - 797 248 GLY H H 7.86 0.02 1 - 798 248 GLY C C 173.10 0.1 1 - 799 248 GLY CA C 46.13 0.1 1 - 800 248 GLY N N 113.08 0.1 1 - 801 249 THR H H 9.01 0.02 1 - 802 249 THR CA C 62.73 0.1 1 - 803 249 THR CB C 68.13 0.1 1 - 804 249 THR N N 124.98 0.1 1 - 808 251 ILE H H 9.03 0.02 1 - 809 251 ILE C C 174.90 0.1 1 - 810 251 ILE CA C 59.93 0.1 1 - 811 251 ILE CB C 34.83 0.1 1 - 813 252 VAL H H 8.57 0.02 1 - 814 252 VAL C C 173.40 0.1 1 - 815 252 VAL CA C 61.63 0.1 1 - 816 252 VAL CB C 32.93 0.1 1 - 817 252 VAL N N 129.98 0.1 1 - 818 253 ALA H H 8.28 0.02 1 - 819 253 ALA C C 176.80 0.1 1 - 820 253 ALA CA C 49.63 0.1 1 - 821 253 ALA CB C 22.63 0.1 1 - 822 253 ALA N N 124.38 0.1 1 - 823 254 THR H H 8.70 0.02 1 - 824 254 THR C C 173.40 0.1 1 - 825 254 THR CA C 58.33 0.1 1 - 826 254 THR CB C 69.53 0.1 1 - 827 254 THR N N 117.08 0.1 1 - 828 255 LYS H H 8.42 0.02 1 - 829 255 LYS C C 174.80 0.1 1 - 830 255 LYS CA C 55.73 0.1 1 - 831 255 LYS CB C 36.23 0.1 1 - 832 255 LYS N N 122.88 0.1 1 - 833 256 HIS H H 8.63 0.02 1 - 834 256 HIS CA C 55.53 0.1 1 - 835 256 HIS CB C 33.43 0.1 1 - 836 256 HIS N N 118.28 0.1 1 - 837 258 GLN C C 175.20 0.1 1 - 838 258 GLN CA C 57.43 0.1 1 - 839 258 GLN CB C 26.93 0.1 1 - 840 259 ARG H H 7.94 0.02 1 - 841 259 ARG C C 176.00 0.1 1 - 842 259 ARG CA C 53.13 0.1 1 - 843 259 ARG CB C 30.13 0.1 1 - 844 259 ARG N N 118.98 0.1 1 - 845 260 ALA H H 9.07 0.02 1 - 846 260 ALA C C 177.60 0.1 1 - 847 260 ALA CA C 63.43 0.1 1 - 848 260 ALA CB C 19.83 0.1 1 - 849 260 ALA N N 124.88 0.1 1 - 850 261 THR H H 8.29 0.02 1 - 851 261 THR C C 171.20 0.1 1 - 852 261 THR CA C 61.63 0.1 1 - 853 261 THR CB C 70.43 0.1 1 - 854 261 THR N N 119.48 0.1 1 - 855 262 PHE H H 8.28 0.02 1 - 857 262 PHE CA C 55.53 0.1 1 - 858 262 PHE CB C 43.73 0.1 1 - 859 262 PHE N N 124.38 0.1 1 - 860 263 TYR H H 9.01 0.02 1 - 865 264 CYS H H 9.42 0.02 1 - 870 265 ARG H H 8.91 0.02 1 - 875 266 GLN H H 9.14 0.02 1 - 880 267 CYS H H 9.62 0.02 1 - 885 268 GLN H H 7.49 0.02 1 - 890 269 LYS H H 7.73 0.02 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr5249.str.corr b/train_model/shifts/bmr5249.str.corr deleted file mode 100644 index aebecee..0000000 --- a/train_model/shifts/bmr5249.str.corr +++ /dev/null @@ -1,751 +0,0 @@ -data_5249 - -#Corrected using PDB structure: 1DCDB -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 3 E HA 3.48 4.28 -# 16 V HA 5.53 4.64 -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -# 12 C N 119.16 108.81 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#0.10 -2.64 N/A N/A -1.11 -0.06 -# -#bmr5249.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr5249.str file): -#HA CA CB CO N HN -#N/A -2.64 N/A N/A -1.11 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.06 +/-0.40 N/A N/A +/-0.60 +/-0.14 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.814 0.980 N/A N/A 0.904 0.342 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.158 1.128 N/A N/A 1.746 0.411 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Backbone 1H, 13C and 15N chemical shifts for [Zn(II)/Zn(II)]Dx -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Goodfellow Brian J . - - stop_ - - _BMRB_accession_number 5249 - _BMRB_flat_file_name bmr5249.str - _Entry_type new - _Submission_date 2002-01-07 - _Accession_date 2002-01-07 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 73 - '15N chemical shifts' 35 - '13C chemical shifts' 32 - - stop_ - - loop_ - _Related_BMRB_accession_number - _Relationship - - 5260 "Pseudocontact chemical shifts for [Fe(II)/Fe(II)]Dx" - 5271 "Pseudocontact chemical shifts for [Fe(II)/Zn(II)]Dx" - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Zinc substituted Desulfovibrio gigas desulforedoxin: resolving subunit -degeneracy with non-symmetric pseudocontact shifts -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code . - _PubMed_ID 12237467 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Goodfellow Brian J . - 2 Nunes Sofia . . - 3 Rusnak Frank . . - 4 Moura Isabel . . - 5 Ascenso Carla . . - 6 Moura Jose J.G. . - 7 Volkman Brian F . - 8 Markley John L . - - stop_ - - _Journal_abbreviation "Protein Sci." - _Journal_volume 11 - _Journal_issue 10 - _Page_first 2464 - _Page_last 2470 - _Year 2002 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_[Zn(II)/Zn(II)]Dx - _Saveframe_category molecular_system - - _Mol_system_name desulforedoxin - _Abbreviation_common Dx - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - "desulforedoxin, chain A" $[Zn(II)/Zn(II)]Dx - "desulforedoxin, chain B" $[Zn(II)/Zn(II)]Dx - "zinc ion, 1" $ZN_2+ - "zinc ion, 2" $ZN_2+ - - stop_ - - _System_physical_state native - _System_oligomer_state complex - _System_paramagnetic no - _System_thiol_state "all other bound" - - loop_ - _Magnetic_equivalence_ID - _Magnetically_equivalent_system_component - - 1 "desulforedoxin, chain A" - 1 "desulforedoxin, chain B" - - stop_ - - loop_ - _Biological_function - - "possible electron transfer protein" - - stop_ - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1DXG ? . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_[Zn(II)/Zn(II)]Dx - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common desulforedoxin - _Name_variant . - _Abbreviation_common Dx - _Molecular_mass 4000 - _Mol_thiol_state "all other bound" - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 36 - _Mol_residue_sequence -; -ANEGDVYKCELCGQVVKVLE -EGGGTLVCCGEDMVKQ -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 ALA 2 ASN 3 GLU 4 GLY 5 ASP - 6 VAL 7 TYR 8 LYS 9 CYS 10 GLU - 11 LEU 12 CYS 13 GLY 14 GLN 15 VAL - 16 VAL 17 LYS 18 VAL 19 LEU 20 GLU - 21 GLU 22 GLY 23 GLY 24 GLY 25 THR - 26 LEU 27 VAL 28 CYS 29 CYS 30 GLY - 31 GLU 32 ASP 33 MET 34 VAL 35 LYS - 36 GLN - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1CFW "A Chain A, Ga-Substituted Desulforedoxin" 100.00 36 100 100 9e-15 - PDB 1DCD "A Chain A, Desulforedoxin Complexed With Cd2+" 100.00 36 100 100 9e-15 - PDB 1DHG "A Chain A, Hg-Substituted Desulforedoxin" 100.00 36 100 100 9e-15 - PDB 1DXG "A Chain A, Crystal Structure OfDesulforedoxin From Desulfovibrio Gigas At 1.8 AResolution" 100.00 36 100 100 9e-15 - GenBank AAA23365.1 desulforedoxin 97.30 37 100 100 9e-15 - PIR SDDVEG "desulforedoxin - Desulfovibrio gigas" 97.30 37 100 100 9e-15 - SWISS-PROT P00273 "DESR_DESGI Desulforedoxin (DX)" 97.30 37 100 100 9e-15 - - stop_ - -save_ - - - ############# - # Ligands # - ############# - -save_ZN_2+ - _Saveframe_category ligand - - _Mol_type non-polymer - _Name_common 'ZINC (II) ION' - _Abbreviation_common Zn - _Name_IUPAC . - _BMRB_code ZN_2+ - _PDB_code ZN - _Mol_empirical_formula Zn1 - _Mol_charge 2+ - _Mol_paramagnetic no - _Mol_aromatic no - _Details . - - loop_ - _Atom_name - _PDB_atom_name - _Atom_type - _Atom_chirality - _Atom_charge - _Atom_oxidation_number - _Atom_unpaired_electrons - - ZN ZN ZN ? 2+ ? ? - - stop_ - -save_ - - - ######################################## - # Molecular bond linkage definitions # - ######################################## - -save_crosslink_bond_definitions - _Saveframe_category crosslink_bonds - - - loop_ - _Bond_order - _Bond_type - _Atom_one_mol_system_component_name - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_atom_name - _Atom_two_mol_system_component_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_atom_name - - single coordination "desulforedoxin, chain A" 9 CYS SG "zinc ion, 1" . . ZN - single coordination "desulforedoxin, chain A" 12 CYS SG "zinc ion, 1" . . ZN - single coordination "desulforedoxin, chain A" 28 CYS SG "zinc ion, 1" . . ZN - single coordination "desulforedoxin, chain A" 29 CYS SG "zinc ion, 1" . . ZN - single coordination "desulforedoxin, chain B" 9 CYS SG "zinc ion, 2" . . ZN - single coordination "desulforedoxin, chain B" 12 CYS SG "zinc ion, 2" . . ZN - single coordination "desulforedoxin, chain B" 28 CYS SG "zinc ion, 2" . . ZN - single coordination "desulforedoxin, chain B" 29 CYS SG "zinc ion, 2" . . ZN - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $[Zn(II)/Zn(II)]Dx "Desulfovibrio gigas" 879 Eubacteria . Desulfovibrio gigas - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $[Zn(II)/Zn(II)]Dx 'recombinant technology' . . . . . - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $[Zn(II)/Zn(II)]Dx 2.0 mM . - $ZN_2+ 2.0 mM . - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_NMRPipe - _Saveframe_category software - - _Name NMRPipe - - loop_ - _Task - - "data processing" - - stop_ - -save_ - - -save_Sparky - _Saveframe_category software - - _Name Sparky - _Version 3.100 - - loop_ - _Task - - "peak assignment" - - stop_ - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DMX - _Field_strength 600 - -save_ - - -save_NMR_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DMX - _Field_strength 750 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -1H-15N HSQC -1H-15N TOCSY -1H-15N NOESY -1H-13C HSQC -HNCA -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_cond - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 7.2 0.01 n/a - temperature 303.0 0.1 K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 - DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 - DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_set_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_cond - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name "desulforedoxin, chain A" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 ALA CA C 51.24 0.18 1 - 2 1 ALA HA H 4.01 0.013 1 - 3 2 ASN N N 113.64 0.07 1 - 4 2 ASN H H 8.35 0.013 1 - 5 2 ASN CA C 52.13 0.18 1 - 6 2 ASN HA H 4.76 0.013 1 - 7 3 GLU N N 120.42 0.07 1 - 8 3 GLU H H 9.00 0.013 1 - 9 3 GLU CA C 58.33 0.18 1 - 10 3 GLU HA H 3.38 0.013 1 - 11 4 GLY N N 113.75 0.07 1 - 12 4 GLY H H 8.96 0.013 1 - 13 4 GLY CA C 44.67 0.18 1 - 14 4 GLY HA2 H 3.38 0.013 1 - 15 4 GLY HA3 H 4.35 0.013 1 - 16 5 ASP N N 120.66 0.07 1 - 17 5 ASP H H 7.98 0.013 1 - 18 5 ASP CA C 55.00 0.18 1 - 19 5 ASP HA H 4.45 0.013 1 - 20 6 VAL N N 120.69 0.07 1 - 21 6 VAL H H 8.69 0.013 1 - 22 6 VAL CA C 60.87 0.18 1 - 23 6 VAL HA H 4.89 0.013 1 - 24 7 TYR N N 124.88 0.07 1 - 25 7 TYR H H 8.97 0.013 1 - 26 7 TYR CA C 56.71 0.18 1 - 27 7 TYR HA H 4.85 0.013 1 - 28 8 LYS N N 120.33 0.07 1 - 29 8 LYS H H 8.83 0.013 1 - 30 8 LYS CA C 53.34 0.18 1 - 31 8 LYS HA H 5.32 0.013 1 - 32 9 CYS N N 128.10 0.07 1 - 33 9 CYS H H 9.22 0.013 1 - 34 9 CYS CA C 57.10 0.18 1 - 35 9 CYS HA H 4.70 0.013 1 - 36 10 GLU N N 127.91 0.07 1 - 37 10 GLU H H 9.35 0.013 1 - 38 10 GLU CA C 57.62 0.18 1 - 39 10 GLU HA H 4.04 0.013 1 - 40 11 LEU N N 121.65 0.07 1 - 41 11 LEU H H 8.90 0.013 1 - 42 11 LEU CA C 57.87 0.18 1 - 43 11 LEU HA H 4.33 0.013 1 - 44 12 CYS N N 119.16 0.07 1 - 45 12 CYS H H 9.11 0.013 1 - 46 12 CYS CA C 58.73 0.18 1 - 47 12 CYS HA H 4.84 0.013 1 - 48 13 GLY N N 112.03 0.07 1 - 49 13 GLY H H 7.57 0.013 1 - 50 13 GLY CA C 45.42 0.18 1 - 51 13 GLY HA2 H 4.10 0.013 1 - 52 13 GLY HA3 H 3.56 0.013 1 - 53 14 GLN N N 122.52 0.07 1 - 54 14 GLN H H 8.44 0.013 1 - 55 14 GLN CA C 57.84 0.18 1 - 56 14 GLN HA H 3.89 0.013 1 - 57 15 VAL N N 122.44 0.07 1 - 58 15 VAL H H 8.45 0.013 1 - 59 15 VAL CA C 60.56 0.18 1 - 60 15 VAL HA H 5.04 0.013 1 - 61 16 VAL N N 117.23 0.07 1 - 62 16 VAL H H 9.35 0.013 1 - 63 16 VAL CA C 57.36 0.18 1 - 64 16 VAL HA H 5.43 0.013 1 - 65 17 LYS N N 119.93 0.07 1 - 66 17 LYS H H 9.04 0.013 1 - 67 17 LYS CA C 53.06 0.18 1 - 68 17 LYS HA H 5.37 0.013 1 - 69 18 VAL N N 125.09 0.07 1 - 70 18 VAL H H 9.03 0.013 1 - 71 18 VAL CA C 63.64 0.18 1 - 72 18 VAL HA H 3.97 0.013 1 - 73 19 LEU N N 130.06 0.07 1 - 74 19 LEU H H 9.38 0.013 1 - 75 19 LEU CA C 55.47 0.18 1 - 76 19 LEU HA H 4.40 0.013 1 - 77 20 GLU N N 115.28 0.07 1 - 78 20 GLU H H 7.57 0.013 1 - 79 20 GLU CA C 54.62 0.18 1 - 80 20 GLU HA H 4.59 0.013 1 - 81 21 GLU N N 121.92 0.07 1 - 82 21 GLU H H 8.70 0.013 1 - 83 21 GLU CA C 56.06 0.18 1 - 84 21 GLU HA H 4.08 0.013 1 - 85 22 GLY N N 105.43 0.07 1 - 86 22 GLY H H 7.21 0.013 1 - 87 22 GLY CA C 44.54 0.18 1 - 88 22 GLY HA2 H 3.89 0.013 1 - 89 22 GLY HA3 H 4.12 0.013 1 - 90 23 GLY N N 101.70 0.07 1 - 91 23 GLY H H 7.91 0.013 1 - 92 23 GLY CA C 45.29 0.18 1 - 93 23 GLY HA2 H 3.54 0.013 1 - 94 23 GLY HA3 H 3.95 0.013 1 - 95 24 GLY N N 111.46 0.07 1 - 96 24 GLY H H 8.50 0.013 1 - 97 24 GLY CA C 46.44 0.18 1 - 98 24 GLY HA2 H 3.79 0.013 1 - 99 24 GLY HA3 H 4.71 0.013 1 - 100 25 THR N N 118.94 0.07 1 - 101 25 THR H H 8.81 0.013 1 - 102 25 THR CA C 61.71 0.18 1 - 103 25 THR HA H 4.04 0.013 1 - 104 26 LEU N N 125.88 0.07 1 - 105 26 LEU H H 8.02 0.013 1 - 106 27 VAL N N 127.81 0.07 1 - 107 27 VAL H H 9.25 0.013 1 - 108 27 VAL CA C 60.83 0.18 1 - 109 27 VAL HA H 4.26 0.013 1 - 110 28 CYS N N 125.88 0.07 1 - 111 28 CYS H H 8.26 0.013 1 - 112 29 CYS N N 122.77 0.07 1 - 113 29 CYS H H 7.15 0.013 1 - 114 29 CYS CA C 63.02 0.18 1 - 115 29 CYS HA H 3.86 0.013 1 - 116 30 GLY N N 100.39 0.07 1 - 117 30 GLY H H 8.14 0.013 1 - 118 30 GLY CA C 45.10 0.18 1 - 119 30 GLY HA2 H 3.27 0.013 1 - 120 30 GLY HA3 H 3.89 0.013 1 - 121 31 GLU N N 120.13 0.07 1 - 122 31 GLU H H 7.98 0.013 1 - 123 31 GLU CA C 53.51 0.18 1 - 124 31 GLU HA H 4.66 0.013 1 - 125 32 ASP N N 125.71 0.07 1 - 126 32 ASP H H 8.76 0.013 1 - 127 33 MET N N 120.81 0.07 1 - 128 33 MET H H 8.33 0.013 1 - 129 34 VAL N N 121.92 0.07 1 - 130 34 VAL H H 9.23 0.013 1 - 131 34 VAL CA C 62.09 0.18 1 - 132 34 VAL HA H 4.12 0.013 1 - 133 35 LYS N N 133.08 0.07 1 - 134 35 LYS H H 8.80 0.013 1 - 135 35 LYS CA C 57.19 0.18 1 - 136 35 LYS HA H 3.25 0.013 1 - 137 36 GLN N N 130.99 0.07 1 - 138 36 GLN H H 8.69 0.013 1 - 139 36 GLN CA C 55.31 0.18 1 - 140 36 GLN HA H 3.91 0.013 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr5267.str.corr b/train_model/shifts/bmr5267.str.corr deleted file mode 100644 index 59130e1..0000000 --- a/train_model/shifts/bmr5267.str.corr +++ /dev/null @@ -1,2038 +0,0 @@ -data_5267 - -#Corrected using PDB structure: 2B59A -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 47 N HA 4.84 3.14 -#117 Y HA 3.97 3.04 -#118 K HA 3.96 2.00 -#145 K HA 4.94 4.18 -#178 D HA 4.50 3.73 -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -#104 I CB 29.32 41.30 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.04 -0.40 -0.36 0.41 0.83 0.01 -# -#bmr5267.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr5267.str file): -#HA CA CB CO N HN -#N/A -0.38 -0.38 +0.41 +0.83 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 +/-0.11 +/-0.13 +/-0.15 +/-0.28 +/-0.05 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.822 0.975 0.992 0.717 0.916 0.768 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.155 0.701 0.796 0.919 1.770 0.293 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -1H, 13C, 15N NMR sequencespecific resonance assignment of a Clostridium -thermocellum type II cohesin module -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Smith Steven P . - 2 Beguin Pierre . . - 3 Alzari Pedro M . - 4 Gehring Kalle . . - - stop_ - - _BMRB_accession_number 5267 - _BMRB_flat_file_name bmr5267.str - _Entry_type new - _Submission_date 2002-01-28 - _Accession_date 2002-01-28 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 766 - '15N chemical shifts' 162 - '13C chemical shifts' 650 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Letter to the Editor: 1H, 13C, 15N NMR sequence-specific resonance assignment -of a Clostridium thermocellum type II cohesin module -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code 22056594 - _PubMed_ID 12061722 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Smith Steven P . - 2 Beguin Pierre . . - 3 Alzari Pedro M . - 4 Gehring Kalle . . - - stop_ - - _Journal_abbreviation "J. Biomol. NMR" - _Journal_volume 23 - _Journal_issue 1 - _Page_first 73 - _Page_last 74 - _Year 2002 - - loop_ - _Keyword - - "NMR resonance assignment" - "type II cohesin" - "Clostridium thermocellum" - "cellulosome" - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_type_II_cohesin - _Saveframe_category molecular_system - - _Mol_system_name "SdbA type II cohesin module" - _Abbreviation_common "type II cohesin" - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - "SdbA cohesin module" $SdbA - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'not present' - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_SdbA - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "SdbA type II cohesin" - _Name_variant . - _Abbreviation_common SdbA - _Mol_thiol_state 'not present' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 187 - _Mol_residue_sequence -; -MRGSHHHHHHTDLRADKASS -IELKFDRNKGEVGDILIGTV -RINNIKNFAGFQVNIVYDPK -VLMAVDPETGKEFTSSTFPP -GRTVLKNNAYGPIQIADNDP -EKGILNFALAYSYIAGYKET -GVAEESGIIAKIGFKILQKK -STAVKFQDTLSMPGAISGTQ -LFDWDGEVITGYEVIQPDVL -SLGDEPF -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 ARG 3 GLY 4 SER 5 HIS - 6 HIS 7 HIS 8 HIS 9 HIS 10 HIS - 11 THR 12 ASP 13 LEU 14 ARG 15 ALA - 16 ASP 17 LYS 18 ALA 19 SER 20 SER - 21 ILE 22 GLU 23 LEU 24 LYS 25 PHE - 26 ASP 27 ARG 28 ASN 29 LYS 30 GLY - 31 GLU 32 VAL 33 GLY 34 ASP 35 ILE - 36 LEU 37 ILE 38 GLY 39 THR 40 VAL - 41 ARG 42 ILE 43 ASN 44 ASN 45 ILE - 46 LYS 47 ASN 48 PHE 49 ALA 50 GLY - 51 PHE 52 GLN 53 VAL 54 ASN 55 ILE - 56 VAL 57 TYR 58 ASP 59 PRO 60 LYS - 61 VAL 62 LEU 63 MET 64 ALA 65 VAL - 66 ASP 67 PRO 68 GLU 69 THR 70 GLY - 71 LYS 72 GLU 73 PHE 74 THR 75 SER - 76 SER 77 THR 78 PHE 79 PRO 80 PRO - 81 GLY 82 ARG 83 THR 84 VAL 85 LEU - 86 LYS 87 ASN 88 ASN 89 ALA 90 TYR - 91 GLY 92 PRO 93 ILE 94 GLN 95 ILE - 96 ALA 97 ASP 98 ASN 99 ASP 100 PRO - 101 GLU 102 LYS 103 GLY 104 ILE 105 LEU - 106 ASN 107 PHE 108 ALA 109 LEU 110 ALA - 111 TYR 112 SER 113 TYR 114 ILE 115 ALA - 116 GLY 117 TYR 118 LYS 119 GLU 120 THR - 121 GLY 122 VAL 123 ALA 124 GLU 125 GLU - 126 SER 127 GLY 128 ILE 129 ILE 130 ALA - 131 LYS 132 ILE 133 GLY 134 PHE 135 LYS - 136 ILE 137 LEU 138 GLN 139 LYS 140 LYS - 141 SER 142 THR 143 ALA 144 VAL 145 LYS - 146 PHE 147 GLN 148 ASP 149 THR 150 LEU - 151 SER 152 MET 153 PRO 154 GLY 155 ALA - 156 ILE 157 SER 158 GLY 159 THR 160 GLN - 161 LEU 162 PHE 163 ASP 164 TRP 165 ASP - 166 GLY 167 GLU 168 VAL 169 ILE 170 THR - 171 GLY 172 TYR 173 GLU 174 VAL 175 ILE - 176 GLN 177 PRO 178 ASP 179 VAL 180 LEU - 181 SER 182 LEU 183 GLY 184 ASP 185 GLU - 186 PRO 187 PHE - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-01 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - GenBank AAB07763.1 SdbA 29.64 631 99 100 10e-95 - PIR JC6031 "scaffoldin dockerin binding proteinprecursor - Clostridium thermocellum" 29.64 631 99 100 10e-95 - REF ZP_00314254.1 "COG1196: Chromosome segregationATPases [Clostridium thermocellum ATCC 27405]" 29.64 631 99 100 10e-95 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $SdbA "Clostridium thermocellum" 1515 Eubacteria . Clostridium thermocellum - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $SdbA 'recombinant technology' . . . . . - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $SdbA 1.2 mM "[U-95% 13C; U-90% 15N]" - - stop_ - -save_ - - -save_sample_2 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $SdbA 1.2 mM "[U-90% 15N]" - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_XEASY - _Saveframe_category software - - _Name XEASY - - loop_ - _Task - - "peak assignment" - - stop_ - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model AVANCE - _Field_strength 600 - -save_ - - -save_NMR_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DRX - _Field_strength 500 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -2D 1H15N HSQC -1H 13C HSQC -3D HNHA -3D HNCO -3D HNCACB -3D CBCA(CO)NH -15N NOESY HSQC -CC(CO)NH TOCSY -HCC(CO)NH TOCSY -(H)CCH COSY -HCCH TOCSY -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_Excond_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 6.9 0.2 n/a - temperature 303 1 K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 - DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 - DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_shift_set_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $Excond_1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name "SdbA cohesin module" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 17 LYS HA H 4.38 0.03 1 - 2 17 LYS HB2 H 1.84 0.03 1 - 3 17 LYS HB3 H 1.74 0.03 1 - 4 17 LYS HG2 H 1.44 0.03 1 - 5 17 LYS HD2 H 1.64 0.03 1 - 6 17 LYS HE2 H 2.99 0.03 1 - 7 17 LYS C C 175.82 0.20 1 - 8 17 LYS CA C 53.06 0.20 1 - 10 17 LYS CG C 24.81 0.20 1 - 11 17 LYS CD C 29.15 0.20 1 - 12 17 LYS CE C 40.63 0.20 1 - 13 18 ALA H H 8.28 0.03 1 - 14 18 ALA HA H 4.30 0.03 1 - 15 18 ALA HB H 1.41 0.03 1 - 16 18 ALA C C 174.57 0.20 1 - 17 18 ALA CA C 52.68 0.20 1 - 18 18 ALA CB C 19.42 0.20 1 - 19 18 ALA N N 124.28 0.20 1 - 20 19 SER H H 8.37 0.03 1 - 21 19 SER HA H 5.16 0.03 1 - 22 19 SER HB2 H 3.98 0.03 2 - 23 19 SER HB3 H 3.86 0.03 2 - 24 19 SER C C 174.63 0.20 1 - 25 19 SER CA C 58.17 0.20 1 - 26 19 SER CB C 64.75 0.20 1 - 27 19 SER N N 118.20 0.15 1 - 28 20 SER H H 9.03 0.03 1 - 29 20 SER HA H 5.70 0.03 1 - 30 20 SER HB2 H 4.04 0.03 2 - 31 20 SER HB3 H 3.78 0.03 2 - 32 20 SER C C 171.78 0.20 1 - 33 20 SER CA C 57.75 0.20 1 - 34 20 SER CB C 66.78 0.20 1 - 35 20 SER N N 117.50 0.15 1 - 36 21 ILE H H 8.71 0.03 1 - 37 21 ILE HA H 5.12 0.03 1 - 38 21 ILE HB H 1.19 0.03 1 - 39 21 ILE HG12 H 1.50 0.03 1 - 40 21 ILE HG2 H 0.75 0.03 1 - 41 21 ILE HD1 H 0.37 0.03 1 - 42 21 ILE C C 171.61 0.20 1 - 43 21 ILE CA C 59.44 0.20 1 - 44 21 ILE CB C 42.05 0.20 1 - 45 21 ILE CG1 C 28.05 0.20 1 - 46 21 ILE CG2 C 16.91 0.20 1 - 47 21 ILE CD1 C 14.30 0.20 1 - 48 21 ILE N N 117.97 0.15 1 - 49 22 GLU H H 8.87 0.03 1 - 50 22 GLU HA H 5.69 0.03 1 - 51 22 GLU HB2 H 2.27 0.03 2 - 52 22 GLU HB3 H 2.01 0.03 2 - 53 22 GLU HG2 H 1.87 0.03 1 - 54 22 GLU CA C 54.03 0.20 1 - 56 22 GLU CG C 35.72 0.20 1 - 57 22 GLU CD C 173.03 0.20 1 - 58 22 GLU N N 124.28 0.15 1 - 59 23 LEU H H 7.56 0.03 1 - 60 23 LEU HA H 5.26 0.03 1 - 61 23 LEU HB2 H 1.44 0.03 2 - 62 23 LEU HB3 H 1.19 0.03 2 - 63 23 LEU HG H 0.99 0.03 1 - 64 23 LEU HD1 H 0.24 0.03 1 - 65 23 LEU HD2 H 0.24 0.03 1 - 66 23 LEU C C 173.85 0.20 1 - 67 23 LEU CA C 54.02 0.20 1 - 68 23 LEU CB C 45.00 0.20 1 - 69 23 LEU CG C 27.89 0.20 1 - 70 23 LEU CD1 C 25.18 0.20 2 - 71 23 LEU CD2 C 22.83 0.20 2 - 72 23 LEU N N 124.98 0.15 1 - 73 24 LYS H H 8.26 0.03 1 - 74 24 LYS HA H 4.76 0.03 1 - 75 24 LYS HB2 H 1.80 0.03 2 - 76 24 LYS HB3 H 1.69 0.03 2 - 77 24 LYS HG2 H 1.41 0.03 2 - 78 24 LYS HD2 H 1.67 0.03 2 - 79 24 LYS HE2 H 2.96 0.03 1 - 80 24 LYS C C 174.91 0.20 1 - 81 24 LYS CA C 54.20 0.20 1 - 82 24 LYS CB C 37.15 0.20 1 - 83 24 LYS CG C 24.89 0.20 1 - 84 24 LYS CD C 28.99 0.20 1 - 85 24 LYS CE C 41.86 0.20 1 - 86 24 LYS N N 124.74 0.15 1 - 87 25 PHE H H 9.04 0.03 1 - 88 25 PHE HA H 5.42 0.03 1 - 89 25 PHE HB2 H 3.29 0.03 2 - 90 25 PHE HB3 H 2.84 0.03 2 - 91 25 PHE HD1 H 7.25 0.03 3 - 92 25 PHE C C 176.73 0.20 1 - 93 25 PHE CA C 57.75 0.20 1 - 94 25 PHE CB C 41.37 0.20 1 - 95 25 PHE N N 122.87 0.15 1 - 96 26 ASP H H 9.35 0.03 1 - 97 26 ASP HA H 4.34 0.03 1 - 98 26 ASP HB2 H 2.87 0.03 2 - 99 26 ASP C C 176.03 0.20 1 - 100 26 ASP CA C 56.31 0.20 1 - 101 26 ASP CB C 40.02 0.20 1 - 102 26 ASP N N 122.87 0.15 1 - 103 27 ARG H H 8.12 0.03 1 - 104 27 ARG HA H 4.59 0.03 1 - 105 27 ARG HB2 H 2.07 0.03 2 - 106 27 ARG HG2 H 1.80 0.03 2 - 107 27 ARG HD3 H 3.27 0.03 1 - 108 27 ARG C C 173.56 0.20 1 - 109 27 ARG CA C 54.88 0.20 1 - 110 27 ARG CB C 33.44 0.20 1 - 111 27 ARG CG C 26.15 0.20 1 - 112 27 ARG CD C 43.99 0.20 1 - 113 27 ARG N N 118.67 0.15 1 - 114 28 ASN H H 8.17 0.03 1 - 115 28 ASN HA H 4.64 0.03 1 - 116 28 ASN HB2 H 2.92 0.03 2 - 117 28 ASN HB3 H 2.81 0.03 2 - 118 28 ASN C C 173.11 0.20 1 - 119 28 ASN CA C 52.18 0.20 1 - 120 28 ASN CB C 39.60 0.20 1 - 121 28 ASN N N 114.23 0.15 1 - 122 29 LYS H H 7.09 0.03 1 - 123 29 LYS HA H 4.39 0.03 1 - 124 29 LYS HB2 H 1.83 0.03 2 - 125 29 LYS HB3 H 1.66 0.03 2 - 126 29 LYS HG2 H 1.36 0.03 2 - 127 29 LYS HD2 H 1.66 0.03 2 - 128 29 LYS HE2 H 2.94 0.03 1 - 129 29 LYS C C 174.23 0.20 1 - 130 29 LYS CA C 54.79 0.20 1 - 131 29 LYS CB C 36.56 0.20 1 - 132 29 LYS CG C 23.78 0.20 1 - 133 29 LYS CD C 28.84 0.20 1 - 134 29 LYS CE C 41.71 0.20 1 - 135 29 LYS N N 113.07 0.15 1 - 136 30 GLY H H 7.16 0.03 1 - 137 30 GLY HA2 H 4.14 0.03 2 - 138 30 GLY HA3 H 3.77 0.03 2 - 139 30 GLY C C 174.57 0.20 1 - 140 30 GLY CA C 45.59 0.20 1 - 141 30 GLY N N 104.66 0.15 1 - 142 31 GLU H H 8.61 0.03 1 - 143 31 GLU HA H 4.52 0.03 1 - 144 31 GLU HB2 H 2.23 0.03 2 - 145 31 GLU HB3 H 1.67 0.03 2 - 146 31 GLU HG2 H 2.47 0.03 2 - 147 31 GLU C C 176.36 0.20 1 - 148 31 GLU CA C 53.36 0.20 1 - 149 31 GLU CB C 31.41 0.20 1 - 150 31 GLU CG C 35.47 0.20 1 - 151 31 GLU N N 118.20 0.15 1 - 152 32 VAL H H 8.61 0.03 1 - 153 32 VAL HA H 3.30 0.03 1 - 154 32 VAL HB H 1.95 0.03 1 - 155 32 VAL HG1 H 0.92 0.03 1 - 156 32 VAL HG2 H 0.92 0.03 1 - 157 32 VAL C C 178.14 0.20 1 - 158 32 VAL CA C 66.02 0.20 1 - 159 32 VAL CB C 31.07 0.20 1 - 160 32 VAL CG1 C 22.75 0.20 1 - 161 32 VAL CG2 C 20.78 0.20 1 - 162 32 VAL N N 119.60 0.15 1 - 163 33 GLY H H 9.28 0.03 1 - 164 33 GLY HA2 H 4.55 0.03 2 - 165 33 GLY HA3 H 3.35 0.03 2 - 166 33 GLY C C 176.12 0.20 1 - 167 33 GLY CA C 44.92 0.20 1 - 168 33 GLY N N 117.27 0.15 1 - 169 34 ASP H H 8.36 0.03 1 - 170 34 ASP HA H 4.56 0.03 1 - 171 34 ASP HB2 H 3.12 0.03 2 - 172 34 ASP HB3 H 2.50 0.03 2 - 173 34 ASP C C 178.07 0.20 1 - 174 34 ASP CA C 54.71 0.20 1 - 176 34 ASP N N 121.71 0.15 1 - 177 35 ILE H H 8.40 0.03 1 - 178 35 ILE HA H 4.52 0.03 1 - 179 35 ILE HB H 1.70 0.03 1 - 180 35 ILE HG12 H 1.66 0.03 1 - 181 35 ILE HG2 H 0.61 0.03 1 - 182 35 ILE HD1 H 0.83 0.03 1 - 183 35 ILE C C 176.17 0.20 1 - 184 35 ILE CA C 60.62 0.20 1 - 185 35 ILE CB C 39.51 0.20 1 - 186 35 ILE CG1 C 27.97 0.20 1 - 187 35 ILE CG2 C 17.62 0.20 1 - 188 35 ILE CD1 C 13.12 0.20 1 - 189 35 ILE N N 118.20 0.15 1 - 190 36 LEU H H 8.92 0.03 1 - 191 36 LEU HA H 4.69 0.03 1 - 192 36 LEU HB2 H 1.93 0.03 2 - 193 36 LEU HB3 H 1.68 0.03 2 - 194 36 LEU HG H 1.64 0.03 1 - 195 36 LEU HD1 H 0.64 0.03 2 - 196 36 LEU HD2 H 0.58 0.03 2 - 197 36 LEU C C 176.54 0.20 1 - 198 36 LEU CA C 53.78 0.20 1 - 199 36 LEU CB C 43.23 0.20 1 - 200 36 LEU CG C 25.60 0.20 1 - 201 36 LEU CD1 C 22.44 0.20 1 - 202 36 LEU CD2 C 21.88 0.20 1 - 203 36 LEU N N 129.41 0.15 1 - 204 37 ILE H H 9.58 0.03 1 - 205 37 ILE HA H 4.70 0.03 1 - 206 37 ILE HB H 1.86 0.03 2 - 207 37 ILE HG12 H 1.60 0.03 2 - 208 37 ILE HG13 H 1.07 0.03 2 - 209 37 ILE HG2 H 0.67 0.03 1 - 210 37 ILE HD1 H 0.80 0.03 1 - 211 37 ILE C C 176.60 0.20 1 - 212 37 ILE CA C 60.53 0.20 1 - 213 37 ILE CB C 37.82 0.20 1 - 214 37 ILE CG2 C 17.14 0.20 1 - 215 37 ILE CD1 C 11.84 0.20 1 - 216 37 ILE N N 122.87 0.15 1 - 217 38 GLY H H 9.82 0.03 1 - 218 38 GLY HA2 H 4.20 0.03 2 - 219 38 GLY HA3 H 2.51 0.03 2 - 220 38 GLY C C 171.54 0.20 1 - 221 38 GLY CA C 44.66 0.20 1 - 222 38 GLY N N 118.90 0.15 1 - 223 39 THR H H 8.92 0.03 1 - 224 39 THR HA H 4.72 0.03 1 - 225 39 THR HB H 4.72 0.03 1 - 226 39 THR HG2 H 1.13 0.03 1 - 227 39 THR C C 174.00 0.20 1 - 228 39 THR CA C 62.73 0.20 1 - 229 39 THR CB C 69.82 0.20 1 - 230 39 THR CG2 C 22.52 0.20 1 - 231 39 THR N N 121.71 0.15 1 - 232 40 VAL H H 9.24 0.03 1 - 233 40 VAL HA H 5.33 0.03 1 - 234 40 VAL HB H 2.01 0.03 1 - 235 40 VAL HG1 H 0.97 0.03 2 - 236 40 VAL HG2 H 0.88 0.03 2 - 237 40 VAL C C 175.32 0.20 1 - 238 40 VAL CA C 60.36 0.20 1 - 239 40 VAL CB C 32.00 0.20 1 - 240 40 VAL CG1 C 22.04 0.20 1 - 241 40 VAL CG2 C 22.04 0.20 1 - 242 40 VAL N N 130.48 0.15 1 - 243 41 ARG H H 9.14 0.03 1 - 244 41 ARG HA H 5.18 0.03 1 - 245 41 ARG HB2 H 1.61 0.03 2 - 246 41 ARG HB3 H 1.39 0.03 2 - 247 41 ARG HG2 H 1.40 0.03 2 - 248 41 ARG HD2 H 3.11 0.03 1 - 249 41 ARG C C 174.46 0.20 1 - 250 41 ARG CA C 54.54 0.20 1 - 251 41 ARG CB C 34.87 0.20 1 - 252 41 ARG CG C 28.04 0.20 1 - 253 41 ARG CD C 43.13 0.20 1 - 254 41 ARG N N 127.55 0.15 1 - 255 42 ILE H H 8.61 0.03 1 - 256 42 ILE HA H 4.97 0.03 1 - 257 42 ILE HB H 1.45 0.03 1 - 258 42 ILE HG12 H 1.07 0.03 2 - 259 42 ILE HG13 H 0.38 0.03 2 - 260 42 ILE HG2 H 0.38 0.03 1 - 261 42 ILE HD1 H 0.36 0.03 1 - 263 42 ILE CA C 58.84 0.20 1 - 264 42 ILE CB C 40.36 0.20 1 - 265 42 ILE CG1 C 25.04 0.20 1 - 266 42 ILE CG2 C 18.02 0.20 1 - 267 42 ILE CD1 C 12.32 0.20 1 - 268 42 ILE N N 113.07 0.15 1 - 269 43 ASN H H 8.96 0.03 1 - 270 43 ASN HA H 4.96 0.03 1 - 271 43 ASN HB2 H 2.79 0.03 2 - 272 43 ASN HB3 H 2.53 0.03 2 - 273 43 ASN C C 172.54 0.20 1 - 274 43 ASN CA C 52.43 0.20 1 - 275 43 ASN CB C 42.30 0.20 1 - 277 44 ASN H H 8.71 0.03 1 - 278 44 ASN HA H 3.95 0.03 1 - 279 44 ASN HB2 H 2.77 0.03 2 - 280 44 ASN C C 173.49 0.20 1 - 281 44 ASN CA C 53.61 0.20 1 - 282 44 ASN CB C 37.40 0.20 1 - 283 44 ASN N N 120.77 0.15 1 - 284 45 ILE H H 9.29 0.03 1 - 285 45 ILE HA H 4.13 0.03 1 - 286 45 ILE HB H 1.85 0.03 1 - 287 45 ILE HG12 H 1.29 0.03 2 - 288 45 ILE HG13 H 0.61 0.03 2 - 289 45 ILE HG2 H 0.81 0.03 1 - 290 45 ILE HD1 H 0.25 0.03 1 - 291 45 ILE C C 174.23 0.20 1 - 292 45 ILE CA C 57.41 0.20 1 - 293 45 ILE CB C 33.60 0.20 1 - 294 45 ILE CG2 C 19.52 0.20 1 - 295 45 ILE CD1 C 8.23 0.20 1 - 296 45 ILE N N 123.11 0.15 1 - 297 46 LYS H H 7.92 0.03 1 - 298 46 LYS HA H 3.82 0.03 1 - 299 46 LYS HB2 H 1.62 0.03 2 - 300 46 LYS HG2 H 1.32 0.03 2 - 301 46 LYS HG3 H 1.20 0.03 2 - 302 46 LYS HD2 H 1.62 0.03 2 - 303 46 LYS HE2 H 2.96 0.03 1 - 304 46 LYS C C 177.22 0.20 1 - 305 46 LYS CA C 56.90 0.20 1 - 306 46 LYS CB C 31.49 0.20 1 - 307 46 LYS CG C 23.78 0.20 1 - 308 46 LYS CD C 28.46 0.20 1 - 309 46 LYS CE C 42.00 0.20 1 - 310 46 LYS N N 126.85 0.15 1 - 311 47 ASN H H 8.80 0.03 1 - 312 47 ASN HA H 4.88 0.03 1 - 313 47 ASN HB2 H 2.89 0.03 2 - 314 47 ASN C C 173.93 0.20 1 - 315 47 ASN CA C 53.10 0.20 1 - 316 47 ASN CB C 35.04 0.20 1 - 317 47 ASN N N 118.67 0.15 1 - 318 48 PHE H H 6.77 0.03 1 - 319 48 PHE HA H 4.48 0.03 1 - 320 48 PHE HB2 H 3.32 0.03 2 - 321 48 PHE HB3 H 3.12 0.03 2 - 322 48 PHE HD1 H 7.37 0.03 3 - 323 48 PHE C C 174.10 0.20 1 - 324 48 PHE CA C 59.77 0.20 1 - 325 48 PHE CB C 39.34 0.20 1 - 326 48 PHE N N 115.87 0.15 1 - 327 49 ALA H H 9.35 0.03 1 - 328 49 ALA HA H 4.52 0.03 1 - 329 49 ALA HB H 1.45 0.03 1 - 330 49 ALA C C 174.39 0.20 1 - 331 49 ALA CA C 51.33 0.20 1 - 332 49 ALA CB C 22.17 0.20 1 - 333 49 ALA N N 126.61 0.15 1 - 334 50 GLY H H 6.45 0.03 1 - 335 50 GLY HA2 H 4.17 0.03 2 - 336 50 GLY HA3 H 4.09 0.03 2 - 338 50 GLY CA C 46.44 0.20 1 - 339 50 GLY N N 103.01 0.15 1 - 340 51 PHE H H 9.01 0.03 1 - 341 51 PHE HA H 6.13 0.03 1 - 342 51 PHE HB2 H 3.28 0.03 2 - 343 51 PHE HB3 H 3.05 0.03 2 - 344 51 PHE C C 174.75 0.20 1 - 345 51 PHE CA C 56.48 0.20 1 - 346 51 PHE CB C 44.66 0.20 1 - 348 52 GLN H H 9.45 0.03 1 - 349 52 GLN HA H 5.06 0.03 1 - 350 52 GLN HB2 H 1.51 0.03 2 - 351 52 GLN HG2 H 2.33 0.03 2 - 352 52 GLN C C 170.55 0.20 1 - 353 52 GLN CA C 56.73 0.20 1 - 354 52 GLN CB C 31.92 0.20 1 - 355 52 GLN CG C 32.94 0.20 1 - 356 52 GLN N N 120.54 0.15 1 - 357 53 VAL H H 8.58 0.03 1 - 358 53 VAL HA H 5.34 0.03 1 - 359 53 VAL HB H 1.94 0.03 1 - 360 53 VAL HG1 H 0.81 0.03 2 - 361 53 VAL HG2 H 0.36 0.03 2 - 362 53 VAL C C 171.59 0.20 1 - 363 53 VAL CA C 59.35 0.20 1 - 364 53 VAL CB C 31.92 0.20 1 - 365 53 VAL CG1 C 22.67 0.20 1 - 366 53 VAL CG2 C 19.59 0.20 1 - 367 53 VAL N N 118.20 0.15 1 - 368 54 ASN H H 8.63 0.03 1 - 369 54 ASN HA H 5.71 0.03 1 - 370 54 ASN HB2 H 3.58 0.03 2 - 371 54 ASN HB3 H 2.40 0.03 2 - 372 54 ASN C C 173.54 0.20 1 - 373 54 ASN CA C 53.61 0.20 1 - 375 54 ASN N N 122.64 0.15 1 - 376 55 ILE H H 8.75 0.03 1 - 377 55 ILE HA H 4.92 0.03 1 - 378 55 ILE HB H 1.65 0.03 1 - 379 55 ILE HG2 H 0.68 0.03 1 - 380 55 ILE HD1 H 0.62 0.03 1 - 381 55 ILE C C 173.94 0.20 1 - 382 55 ILE CA C 59.94 0.20 1 - 383 55 ILE CB C 42.64 0.20 1 - 384 55 ILE CG2 C 17.07 0.20 1 - 385 55 ILE CD1 C 14.30 0.20 1 - 386 55 ILE N N 127.31 0.15 1 - 387 56 VAL H H 9.10 0.03 1 - 388 56 VAL HA H 5.77 0.03 1 - 389 56 VAL HB H 1.95 0.03 1 - 390 56 VAL HG1 H 0.96 0.03 2 - 391 56 VAL HG2 H 0.93 0.03 2 - 392 56 VAL C C 174.67 0.20 1 - 393 56 VAL CA C 59.35 0.20 1 - 394 56 VAL CB C 35.21 0.20 1 - 395 56 VAL CG1 C 21.33 0.20 1 - 396 56 VAL CG2 C 21.33 0.20 1 - 397 56 VAL N N 122.17 0.15 1 - 398 57 TYR H H 9.16 0.03 1 - 399 57 TYR HA H 4.90 0.03 1 - 400 57 TYR HB2 H 2.90 0.03 2 - 401 57 TYR HB3 H 2.74 0.03 2 - 402 57 TYR HD1 H 6.81 0.03 3 - 403 57 TYR C C 172.22 0.20 1 - 404 57 TYR CA C 54.54 0.20 1 - 405 57 TYR CB C 41.96 0.20 1 - 406 57 TYR N N 121.94 0.15 1 - 407 58 ASP H H 9.99 0.03 1 - 408 58 ASP HA H 4.99 0.03 1 - 409 58 ASP HB2 H 3.04 0.03 2 - 410 58 ASP HB3 H 2.53 0.03 2 - 411 58 ASP CA C 50.32 0.20 1 - 412 58 ASP CB C 41.24 0.20 1 - 413 58 ASP N N 121.01 0.15 1 - 414 59 PRO HA H 4.42 0.03 1 - 415 59 PRO HB2 H 1.68 0.03 2 - 416 59 PRO HB3 H 1.60 0.03 2 - 417 59 PRO HG2 H 1.48 0.03 2 - 418 59 PRO HG3 H 1.31 0.03 2 - 419 59 PRO C C 177.73 0.20 1 - 420 59 PRO CA C 63.40 0.20 1 - 421 59 PRO CB C 32.20 0.20 1 - 422 60 LYS H H 8.36 0.03 1 - 423 60 LYS HA H 4.32 0.03 1 - 424 60 LYS HB2 H 1.98 0.03 2 - 425 60 LYS HG2 H 1.55 0.03 2 - 426 60 LYS HD2 H 1.71 0.03 2 - 427 60 LYS HE2 H 3.07 0.03 1 - 428 60 LYS C C 177.68 0.20 1 - 429 60 LYS CA C 56.48 0.20 1 - 430 60 LYS CB C 31.75 0.20 1 - 431 60 LYS CG C 25.36 0.20 1 - 432 60 LYS CD C 28.45 0.20 1 - 433 60 LYS N N 116.80 0.15 1 - 434 61 VAL H H 7.92 0.03 1 - 435 61 VAL HA H 4.10 0.03 1 - 436 61 VAL HB H 1.94 0.03 1 - 437 61 VAL HG1 H 1.25 0.03 2 - 438 61 VAL HG2 H 0.79 0.03 2 - 439 61 VAL C C 173.67 0.20 1 - 440 61 VAL CA C 64.75 0.20 1 - 441 61 VAL CB C 34.96 0.20 1 - 442 61 VAL CG1 C 22.75 0.20 1 - 443 61 VAL CG2 C 19.20 0.20 1 - 444 61 VAL N N 120.07 0.15 1 - 445 62 LEU H H 8.42 0.03 1 - 446 62 LEU HA H 5.44 0.03 1 - 447 62 LEU HB2 H 1.70 0.03 2 - 448 62 LEU HB3 H 1.22 0.03 2 - 449 62 LEU HG H 1.56 0.03 1 - 450 62 LEU HD1 H 0.79 0.03 2 - 451 62 LEU HD2 H 0.41 0.03 2 - 453 62 LEU CA C 52.77 0.20 1 - 454 62 LEU CB C 47.36 0.20 1 - 455 62 LEU CG C 26.54 0.20 1 - 456 62 LEU CD1 C 26.15 0.20 1 - 457 62 LEU CD2 C 23.31 0.20 1 - 458 62 LEU N N 118.44 0.15 1 - 459 63 MET H H 8.52 0.03 1 - 460 63 MET HA H 5.04 0.03 1 - 461 63 MET HB2 H 2.21 0.03 2 - 462 63 MET HB3 H 1.90 0.03 2 - 463 63 MET HG2 H 2.62 0.03 2 - 464 63 MET HG3 H 2.26 0.03 2 - 468 63 MET CG C 31.05 0.20 1 - 470 64 ALA H H 7.82 0.03 1 - 471 64 ALA HA H 4.27 0.03 1 - 472 64 ALA HB H 0.51 0.03 1 - 473 64 ALA C C 177.24 0.20 1 - 474 64 ALA CA C 51.67 0.20 1 - 475 64 ALA CB C 16.89 0.20 1 - 477 65 VAL H H 8.83 0.03 1 - 478 65 VAL HA H 4.92 0.03 1 - 479 65 VAL HB H 1.61 0.03 1 - 480 65 VAL HG1 H 0.69 0.03 2 - 481 65 VAL HG2 H 0.44 0.03 2 - 482 65 VAL C C 174.05 0.20 1 - 483 65 VAL CA C 58.25 0.20 1 - 485 65 VAL CG1 C 21.75 0.20 1 - 486 65 VAL CG2 C 19.12 0.20 1 - 487 65 VAL N N 118.67 0.15 1 - 488 66 ASP H H 8.91 0.03 1 - 489 66 ASP HA H 4.91 0.03 1 - 490 66 ASP HB2 H 3.09 0.03 2 - 491 66 ASP HB3 H 2.52 0.03 2 - 492 66 ASP CA C 52.18 0.20 1 - 493 66 ASP CB C 42.72 0.20 1 - 494 66 ASP N N 124.04 0.15 1 - 495 67 PRO HA H 4.06 0.03 1 - 496 67 PRO C C 176.07 0.20 1 - 497 67 PRO CA C 64.33 0.20 1 - 498 67 PRO CB C 32.00 0.20 1 - 499 67 PRO CG C 27.25 0.20 1 - 500 68 GLU H H 8.88 0.03 1 - 501 68 GLU HA H 4.41 0.03 1 - 502 68 GLU HB2 H 2.24 0.03 2 - 503 68 GLU HB3 H 2.18 0.03 2 - 504 68 GLU HG2 H 2.23 0.03 2 - 505 68 GLU HG3 H 2.14 0.03 2 - 506 68 GLU C C 178.42 0.20 1 - 507 68 GLU CA C 57.75 0.20 1 - 508 68 GLU CB C 30.65 0.20 1 - 509 68 GLU CG C 36.57 0.20 1 - 510 68 GLU N N 117.97 0.15 1 - 511 69 THR H H 8.17 0.03 1 - 512 69 THR HA H 4.42 0.03 1 - 513 69 THR HB H 4.38 0.03 1 - 514 69 THR HG2 H 1.23 0.03 1 - 515 69 THR C C 176.82 0.20 1 - 516 69 THR CA C 61.72 0.20 1 - 517 69 THR CB C 71.17 0.20 1 - 518 69 THR CG2 C 20.78 0.20 1 - 519 69 THR N N 107.24 0.15 1 - 520 70 GLY H H 8.43 0.03 1 - 521 70 GLY HA2 H 4.17 0.03 2 - 522 70 GLY HA3 H 3.50 0.03 2 - 523 70 GLY C C 173.35 0.20 1 - 524 70 GLY CA C 45.59 0.20 1 - 525 70 GLY N N 110.96 0.15 1 - 526 71 LYS H H 7.60 0.03 1 - 527 71 LYS HA H 4.19 0.03 1 - 528 71 LYS HB2 H 1.80 0.03 2 - 529 71 LYS HB3 H 1.71 0.03 2 - 530 71 LYS HG2 H 1.48 0.03 2 - 531 71 LYS HD2 H 1.71 0.03 2 - 532 71 LYS HE2 H 3.07 0.03 1 - 533 71 LYS C C 177.13 0.20 1 - 534 71 LYS CA C 56.65 0.20 1 - 535 71 LYS CB C 32.93 0.20 1 - 536 71 LYS CG C 24.81 0.20 1 - 537 71 LYS CD C 28.68 0.20 1 - 538 71 LYS N N 119.84 0.15 1 - 539 72 GLU H H 9.36 0.03 1 - 540 72 GLU HA H 4.41 0.03 1 - 541 72 GLU HB2 H 2.12 0.03 2 - 542 72 GLU HB3 H 2.08 0.03 2 - 543 72 GLU HG2 H 2.63 0.03 2 - 544 72 GLU HG3 H 2.42 0.03 2 - 545 72 GLU C C 177.08 0.20 1 - 546 72 GLU CA C 57.83 0.20 1 - 547 72 GLU CB C 29.64 0.20 1 - 548 72 GLU CG C 36.42 0.20 1 - 549 72 GLU N N 125.45 0.15 1 - 550 73 PHE H H 8.43 0.03 1 - 551 73 PHE HA H 4.44 0.03 1 - 552 73 PHE HB2 H 3.11 0.03 2 - 553 73 PHE HB3 H 2.90 0.03 2 - 554 73 PHE HD1 H 7.08 0.03 3 - 555 73 PHE C C 176.69 0.20 1 - 556 73 PHE CA C 58.00 0.20 1 - 557 73 PHE CB C 39.60 0.20 1 - 558 73 PHE N N 123.61 0.15 1 - 559 74 THR H H 9.04 0.03 1 - 560 74 THR HA H 4.78 0.03 1 - 561 74 THR HB H 4.46 0.03 1 - 562 74 THR HG2 H 1.29 0.03 1 - 563 74 THR C C 176.59 0.20 1 - 564 74 THR CA C 59.77 0.20 1 - 565 74 THR CB C 71.34 0.20 1 - 566 74 THR CG2 C 21.33 0.20 1 - 567 74 THR N N 112.13 0.15 1 - 568 75 SER H H 9.15 0.03 1 - 569 75 SER HA H 4.71 0.03 1 - 570 75 SER HB2 H 4.51 0.03 2 - 571 75 SER HB3 H 4.33 0.03 2 - 573 75 SER CA C 61.55 0.20 1 - 575 75 SER N N 115.87 0.15 1 - 576 76 SER H H 7.81 0.03 1 - 577 76 SER HA H 4.84 0.03 1 - 578 76 SER HB2 H 4.19 0.03 2 - 579 76 SER C C 175.32 0.20 1 - 580 76 SER CA C 57.33 0.20 1 - 581 76 SER CB C 64.50 0.20 1 - 583 77 THR H H 7.23 0.03 1 - 584 77 THR HA H 3.74 0.03 1 - 585 77 THR HB H 3.33 0.03 1 - 586 77 THR HG2 H 0.23 0.03 1 - 587 77 THR C C 171.17 0.20 1 - 588 77 THR CA C 64.84 0.20 1 - 589 77 THR CB C 69.82 0.20 1 - 590 77 THR CG2 C 20.46 0.20 1 - 591 77 THR N N 120.07 0.15 1 - 592 78 PHE H H 8.70 0.03 1 - 593 78 PHE HA H 4.62 0.03 1 - 594 78 PHE HB2 H 3.11 0.03 2 - 595 78 PHE HB3 H 2.88 0.03 2 - 596 78 PHE CA C 54.96 0.20 1 - 597 78 PHE CB C 41.54 0.20 1 - 598 78 PHE N N 130.58 0.15 1 - 599 80 PRO C C 174.29 0.20 1 - 600 80 PRO CA C 62.47 0.20 1 - 601 80 PRO CB C 33.27 0.20 1 - 602 81 GLY H H 8.23 0.03 1 - 603 81 GLY HA2 H 3.94 0.03 2 - 604 81 GLY HA3 H 3.70 0.03 2 - 605 81 GLY C C 175.00 0.20 1 - 606 81 GLY CA C 46.10 0.20 1 - 607 81 GLY N N 100.69 0.15 1 - 608 82 ARG H H 7.57 0.03 1 - 609 82 ARG C C 176.36 0.20 1 - 610 82 ARG CA C 55.81 0.20 1 - 611 82 ARG CB C 29.81 0.20 1 - 612 82 ARG N N 115.40 0.15 1 - 613 83 THR H H 9.25 0.03 1 - 614 83 THR HA H 4.61 0.03 1 - 615 83 THR HB H 4.12 0.03 1 - 616 83 THR HG2 H 1.30 0.03 1 - 618 83 THR CA C 60.78 0.20 1 - 619 83 THR CB C 69.90 0.20 1 - 620 83 THR CG2 C 22.12 0.20 1 - 621 83 THR N N 108.16 0.15 1 - 622 84 VAL H H 7.05 0.03 1 - 623 84 VAL HA H 4.87 0.03 1 - 624 84 VAL HB H 2.01 0.03 1 - 625 84 VAL HG1 H 0.87 0.03 2 - 626 84 VAL HG2 H 0.78 0.03 2 - 627 84 VAL C C 173.85 0.20 1 - 628 84 VAL CA C 58.59 0.20 1 - 629 84 VAL CB C 35.60 0.20 1 - 630 84 VAL CG1 C 22.58 0.20 1 - 631 84 VAL CG2 C 18.80 0.20 1 - 633 85 LEU H H 9.70 0.03 1 - 634 85 LEU HA H 3.86 0.03 1 - 635 85 LEU HB2 H 1.87 0.03 2 - 636 85 LEU HB3 H 0.84 0.03 2 - 637 85 LEU HG H 1.12 0.03 1 - 638 85 LEU HD1 H 0.53 0.03 2 - 639 85 LEU HD2 H 0.05 0.03 2 - 640 85 LEU C C 177.62 0.20 1 - 641 85 LEU CA C 54.96 0.20 1 - 642 85 LEU CB C 37.83 0.20 1 - 643 85 LEU CG C 26.39 0.20 1 - 644 85 LEU CD1 C 26.00 0.20 1 - 645 85 LEU CD2 C 21.72 0.20 1 - 646 85 LEU N N 116.33 0.15 1 - 647 86 LYS H H 8.96 0.03 1 - 648 86 LYS HA H 4.48 0.03 1 - 649 86 LYS HB2 H 1.88 0.03 2 - 650 86 LYS HB3 H 1.65 0.03 2 - 651 86 LYS HG2 H 1.28 0.03 2 - 652 86 LYS HG3 H 1.16 0.03 2 - 653 86 LYS HD2 H 1.35 0.03 2 - 654 86 LYS HE2 H 2.97 0.03 1 - 655 86 LYS C C 176.43 0.20 1 - 656 86 LYS CA C 55.38 0.20 1 - 657 86 LYS CB C 33.18 0.20 1 - 658 86 LYS CG C 24.33 0.20 1 - 659 86 LYS CD C 28.83 0.20 1 - 660 86 LYS CE C 41.47 0.20 1 - 661 86 LYS N N 115.87 0.15 1 - 662 87 ASN H H 8.50 0.03 1 - 663 87 ASN HA H 4.60 0.03 1 - 664 87 ASN HB2 H 3.25 0.03 2 - 665 87 ASN HB3 H 2.86 0.03 2 - 666 87 ASN C C 176.38 0.20 1 - 667 87 ASN CA C 53.53 0.20 1 - 669 87 ASN N N 121.24 0.15 1 - 670 88 ASN H H 8.78 0.03 1 - 671 88 ASN HA H 4.26 0.03 1 - 672 88 ASN HB2 H 2.83 0.03 2 - 673 88 ASN HB3 H 2.82 0.03 2 - 674 88 ASN C C 177.33 0.20 1 - 675 88 ASN CA C 55.97 0.20 1 - 676 88 ASN CB C 38.33 0.20 1 - 677 88 ASN N N 124.98 0.15 1 - 678 89 ALA H H 8.24 0.03 1 - 679 89 ALA HA H 3.97 0.03 1 - 680 89 ALA HB H 0.78 0.03 1 - 681 89 ALA C C 178.85 0.20 1 - 682 89 ALA CA C 54.12 0.20 1 - 683 89 ALA CB C 17.48 0.20 1 - 684 89 ALA N N 121.24 0.15 1 - 685 90 TYR H H 6.79 0.03 1 - 686 90 TYR HA H 5.20 0.03 1 - 687 90 TYR HB2 H 2.73 0.03 2 - 688 90 TYR C C 176.67 0.20 1 - 689 90 TYR CA C 54.62 0.20 1 - 690 90 TYR CB C 35.29 0.20 1 - 691 90 TYR N N 112.83 0.15 1 - 692 91 GLY H H 7.60 0.03 1 - 693 91 GLY HA2 H 4.21 0.03 2 - 694 91 GLY HA3 H 3.72 0.03 2 - 695 91 GLY CA C 48.88 0.20 1 - 696 91 GLY N N 107.23 0.15 1 - 697 92 PRO C C 176.76 0.20 1 - 698 92 PRO CA C 63.66 0.20 1 - 699 92 PRO CB C 31.58 0.20 1 - 700 93 ILE H H 8.68 0.03 1 - 701 93 ILE HA H 4.37 0.03 1 - 702 93 ILE HB H 1.83 0.03 1 - 703 93 ILE HG12 H 1.59 0.03 2 - 704 93 ILE HG13 H 1.25 0.03 2 - 705 93 ILE HG2 H 0.83 0.03 1 - 706 93 ILE HD1 H 0.83 0.03 1 - 707 93 ILE C C 174.68 0.20 1 - 708 93 ILE CA C 60.03 0.20 1 - 709 93 ILE CB C 39.77 0.20 1 - 710 93 ILE CG1 C 26.07 0.20 1 - 711 93 ILE CG2 C 16.99 0.20 1 - 712 93 ILE CD1 C 12.33 0.20 1 - 713 93 ILE N N 125.91 0.15 1 - 714 94 GLN H H 8.37 0.03 1 - 715 94 GLN HA H 4.86 0.03 1 - 716 94 GLN HB2 H 1.30 0.03 1 - 717 94 GLN HB3 H 1.30 0.03 1 - 718 94 GLN HG2 H 1.83 0.03 2 - 719 94 GLN HG3 H 1.56 0.03 2 - 720 94 GLN C C 174.80 0.20 1 - 721 94 GLN CA C 53.53 0.20 1 - 722 94 GLN CB C 31.24 0.20 1 - 723 94 GLN CG C 33.18 0.20 1 - 724 94 GLN N N 125.68 0.15 1 - 725 95 ILE H H 9.21 0.03 1 - 726 95 ILE HA H 4.50 0.03 1 - 727 95 ILE HB H 1.84 0.03 1 - 728 95 ILE HG12 H 1.45 0.03 2 - 729 95 ILE HG13 H 1.10 0.03 2 - 730 95 ILE HG2 H 0.93 0.03 1 - 731 95 ILE HD1 H 0.86 0.03 1 - 732 95 ILE C C 173.66 0.20 1 - 733 95 ILE CA C 61.04 0.20 1 - 734 95 ILE CB C 41.88 0.20 1 - 735 95 ILE CG1 C 27.73 0.20 1 - 736 95 ILE CG2 C 17.38 0.20 1 - 737 95 ILE CD1 C 13.36 0.20 1 - 738 95 ILE N N 123.11 0.15 1 - 739 96 ALA H H 8.52 0.03 1 - 740 96 ALA HA H 5.32 0.03 1 - 741 96 ALA HB H 1.49 0.03 1 - 742 96 ALA C C 175.17 0.20 1 - 743 96 ALA CA C 51.75 0.20 1 - 744 96 ALA CB C 22.97 0.20 1 - 745 96 ALA N N 128.48 0.15 1 - 746 97 ASP H H 9.24 0.03 1 - 747 97 ASP HA H 5.02 0.03 1 - 748 97 ASP HB2 H 2.77 0.03 2 - 749 97 ASP HB3 H 2.40 0.03 2 - 750 97 ASP C C 174.49 0.20 1 - 751 97 ASP CA C 53.19 0.20 1 - 752 97 ASP CB C 41.37 0.20 1 - 753 97 ASP N N 124.51 0.15 1 - 754 98 ASN H H 9.32 0.03 1 - 755 98 ASN HA H 4.98 0.03 1 - 756 98 ASN HB2 H 3.33 0.03 2 - 757 98 ASN HB3 H 2.88 0.03 2 - 758 98 ASN C C 175.69 0.20 1 - 759 98 ASN CA C 53.02 0.20 1 - 760 98 ASN CB C 40.70 0.20 1 - 761 98 ASN N N 117.74 0.15 1 - 762 99 ASP H H 9.53 0.03 1 - 763 99 ASP HA H 5.17 0.03 1 - 764 99 ASP HB2 H 3.10 0.03 2 - 765 99 ASP HB3 H 2.52 0.03 2 - 766 99 ASP CA C 51.42 0.20 1 - 767 99 ASP CB C 41.37 0.20 1 - 768 99 ASP N N 117.27 0.15 1 - 769 100 PRO HA H 4.64 0.03 1 - 770 100 PRO HB2 H 2.61 0.03 2 - 771 100 PRO HB3 H 2.23 0.03 2 - 772 100 PRO C C 178.96 0.20 1 - 773 100 PRO CA C 64.75 0.20 1 - 775 100 PRO CG C 27.65 0.20 1 - 776 101 GLU H H 8.26 0.03 1 - 777 101 GLU HA H 4.18 0.03 1 - 778 101 GLU HB2 H 2.20 0.03 2 - 779 101 GLU HG2 H 2.38 0.03 2 - 780 101 GLU HG3 H 2.31 0.03 2 - 781 101 GLU C C 177.99 0.20 1 - 782 101 GLU CA C 59.01 0.20 1 - 783 101 GLU CB C 29.55 0.20 1 - 784 101 GLU CG C 36.97 0.20 1 - 785 101 GLU N N 116.57 0.15 1 - 786 102 LYS H H 7.32 0.03 1 - 787 102 LYS HA H 4.38 0.03 1 - 788 102 LYS HB2 H 2.02 0.03 2 - 789 102 LYS HB3 H 1.53 0.03 2 - 790 102 LYS HG2 H 1.53 0.03 2 - 791 102 LYS HG3 H 1.34 0.03 2 - 792 102 LYS HD2 H 1.72 0.03 2 - 793 102 LYS HE2 H 3.04 0.03 1 - 794 102 LYS C C 176.58 0.20 1 - 795 102 LYS CA C 55.72 0.20 1 - 796 102 LYS CB C 34.11 0.20 1 - 797 102 LYS CG C 25.68 0.20 1 - 798 102 LYS CD C 28.99 0.20 1 - 799 102 LYS CE C 42.00 0.20 1 - 800 102 LYS N N 115.40 0.15 1 - 801 103 GLY H H 7.84 0.03 1 - 802 103 GLY HA2 H 3.95 0.03 2 - 803 103 GLY HA3 H 2.38 0.03 2 - 804 103 GLY C C 171.98 0.20 1 - 805 103 GLY CA C 45.34 0.20 1 - 806 103 GLY N N 109.33 0.15 1 - 807 104 ILE H H 7.47 0.03 1 - 808 104 ILE HA H 4.83 0.03 1 - 809 104 ILE HB H 1.98 0.03 1 - 810 104 ILE HG12 H 1.47 0.03 1 - 811 104 ILE HG2 H 1.02 0.03 1 - 812 104 ILE HD1 H 1.02 0.03 1 - 813 104 ILE C C 176.71 0.20 1 - 814 104 ILE CA C 60.28 0.20 1 - 815 104 ILE CB C 29.30 0.20 1 - 816 104 ILE CG1 C 27.18 0.20 1 - 817 104 ILE CG2 C 17.94 0.20 1 - 818 104 ILE CD1 C 13.91 0.20 1 - 819 104 ILE N N 117.74 0.15 1 - 820 105 LEU H H 9.81 0.03 1 - 821 105 LEU HA H 5.24 0.03 1 - 822 105 LEU HB2 H 2.08 0.03 2 - 823 105 LEU HB3 H 1.49 0.03 2 - 824 105 LEU HG H 1.87 0.03 2 - 825 105 LEU HD1 H 0.66 0.03 2 - 826 105 LEU HD2 H 0.79 0.03 2 - 827 105 LEU C C 174.72 0.20 1 - 828 105 LEU CA C 53.10 0.20 1 - 830 105 LEU CG C 26.68 0.20 1 - 831 105 LEU CD1 C 26.68 0.20 1 - 832 105 LEU CD2 C 24.33 0.20 1 - 833 105 LEU N N 128.72 0.15 1 - 834 106 ASN H H 8.91 0.03 1 - 835 106 ASN HA H 5.94 0.03 1 - 836 106 ASN HB2 H 2.87 0.03 2 - 837 106 ASN HB3 H 2.72 0.03 2 - 838 106 ASN C C 172.63 0.20 1 - 839 106 ASN CA C 53.19 0.20 1 - 840 106 ASN CB C 41.12 0.20 1 - 841 106 ASN N N 122.64 0.15 1 - 842 107 PHE H H 8.02 0.03 1 - 843 107 PHE HA H 5.66 0.03 1 - 844 107 PHE HB2 H 3.48 0.03 2 - 845 107 PHE HB3 H 3.35 0.03 2 - 846 107 PHE HD1 H 7.18 0.03 3 - 848 107 PHE CA C 55.47 0.20 1 - 849 107 PHE CB C 39.68 0.20 1 - 850 107 PHE N N 119.83 0.20 1 - 851 108 ALA H H 9.52 0.03 1 - 852 108 ALA HA H 4.88 0.03 1 - 853 108 ALA HB H 1.41 0.03 1 - 854 108 ALA C C 174.17 0.20 1 - 855 108 ALA CA C 51.33 0.20 1 - 856 108 ALA CB C 23.98 0.20 1 - 857 108 ALA N N 123.11 0.15 1 - 858 109 LEU H H 7.32 0.03 1 - 859 109 LEU HA H 5.18 0.03 1 - 860 109 LEU HB2 H 1.63 0.03 2 - 861 109 LEU HB3 H 1.37 0.03 2 - 862 109 LEU HG H 1.37 0.03 2 - 863 109 LEU HD1 H 0.98 0.03 2 - 864 109 LEU HD2 H 0.71 0.03 2 - 865 109 LEU C C 173.62 0.20 1 - 866 109 LEU CA C 53.86 0.20 1 - 867 109 LEU CB C 46.86 0.20 1 - 868 109 LEU CG C 27.33 0.20 1 - 869 109 LEU CD1 C 27.33 0.20 1 - 870 109 LEU CD2 C 24.33 0.20 1 - 871 109 LEU N N 121.47 0.15 1 - 872 110 ALA H H 7.74 0.03 1 - 873 110 ALA HA H 4.78 0.03 1 - 874 110 ALA HB H 1.29 0.03 1 - 875 110 ALA C C 177.69 0.20 1 - 876 110 ALA CA C 51.16 0.20 1 - 877 110 ALA CB C 22.80 0.20 1 - 878 110 ALA N N 124.28 0.15 1 - 879 111 TYR H H 7.61 0.03 1 - 880 111 TYR HA H 4.62 0.03 1 - 881 111 TYR HB2 H 3.07 0.03 2 - 882 111 TYR HB3 H 2.58 0.03 2 - 883 111 TYR HD1 H 7.60 0.03 3 - 884 111 TYR C C 173.84 0.20 1 - 885 111 TYR CA C 55.13 0.20 1 - 887 111 TYR N N 117.97 0.15 1 - 888 112 SER H H 8.39 0.03 1 - 889 112 SER HA H 4.52 0.03 1 - 890 112 SER HB2 H 3.98 0.03 2 - 891 112 SER HB3 H 3.92 0.03 2 - 892 112 SER C C 176.37 0.20 1 - 893 112 SER CA C 59.69 0.20 1 - 894 112 SER CB C 64.33 0.20 1 - 895 112 SER N N 117.04 0.15 1 - 896 113 TYR H H 8.31 0.03 1 - 897 113 TYR HA H 5.43 0.03 1 - 898 113 TYR HB2 H 3.24 0.03 2 - 899 113 TYR HB3 H 2.99 0.03 2 - 900 113 TYR HD1 H 7.41 0.03 3 - 901 113 TYR C C 176.33 0.20 1 - 902 113 TYR CA C 53.70 0.20 1 - 903 113 TYR CB C 35.80 0.20 1 - 904 113 TYR N N 126.38 0.15 1 - 905 114 ILE H H 7.41 0.03 1 - 906 114 ILE HA H 4.03 0.03 1 - 907 114 ILE HB H 2.31 0.03 1 - 908 114 ILE HG12 H 1.58 0.03 2 - 909 114 ILE HG13 H 1.25 0.03 2 - 910 114 ILE HG2 H 1.14 0.03 1 - 911 114 ILE HD1 H 0.92 0.03 1 - 912 114 ILE C C 177.38 0.20 1 - 913 114 ILE CA C 64.58 0.20 1 - 914 114 ILE CB C 37.40 0.20 1 - 915 114 ILE CG1 C 26.14 0.20 1 - 916 114 ILE CG2 C 19.99 0.20 1 - 917 114 ILE CD1 C 13.29 0.20 1 - 918 114 ILE N N 116.80 0.15 1 - 919 115 ALA H H 8.54 0.03 1 - 920 115 ALA HA H 3.99 0.03 1 - 921 115 ALA HB H 1.36 0.03 1 - 922 115 ALA C C 180.57 0.20 1 - 923 115 ALA CA C 55.13 0.20 1 - 924 115 ALA CB C 17.82 0.20 1 - 925 115 ALA N N 123.34 0.15 1 - 926 116 GLY H H 6.51 0.03 1 - 927 116 GLY HA2 H 3.73 0.03 2 - 928 116 GLY HA3 H 3.33 0.03 2 - 929 116 GLY C C 174.86 0.20 1 - 930 116 GLY CA C 46.77 0.20 1 - 931 116 GLY N N 103.96 0.15 1 - 932 117 TYR H H 6.69 0.03 1 - 933 117 TYR HA H 4.01 0.03 1 - 934 117 TYR HB2 H 2.87 0.03 2 - 935 117 TYR HB3 H 2.20 0.03 2 - 936 117 TYR C C 176.88 0.20 1 - 937 117 TYR CA C 57.66 0.20 1 - 939 117 TYR N N 124.28 0.15 1 - 940 118 LYS H H 8.21 0.03 1 - 941 118 LYS HA H 4.00 0.03 1 - 942 118 LYS HB2 H 1.99 0.03 2 - 943 118 LYS HG2 H 1.22 0.03 2 - 944 118 LYS C C 178.81 0.20 1 - 945 118 LYS CA C 58.51 0.20 1 - 946 118 LYS CB C 31.83 0.20 1 - 947 118 LYS CG C 24.18 0.20 1 - 948 118 LYS N N 120.31 0.15 1 - 949 119 GLU H H 7.47 0.03 1 - 950 119 GLU HA H 3.70 0.03 1 - 951 119 GLU HB2 H 2.01 0.03 2 - 952 119 GLU HB3 H 1.98 0.03 2 - 953 119 GLU HG2 H 2.25 0.03 2 - 954 119 GLU C C 178.50 0.20 1 - 955 119 GLU CA C 58.68 0.20 1 - 956 119 GLU CB C 29.30 0.20 1 - 957 119 GLU CG C 36.10 0.20 1 - 958 119 GLU N N 117.74 0.15 1 - 959 120 THR H H 7.43 0.03 1 - 960 120 THR HA H 4.11 0.03 1 - 961 120 THR HB H 4.38 0.03 1 - 962 120 THR HG2 H 1.56 0.03 1 - 963 120 THR C C 177.14 0.20 1 - 964 120 THR CA C 64.84 0.20 1 - 965 120 THR CB C 69.73 0.20 1 - 966 120 THR CG2 C 21.88 0.20 1 - 967 120 THR N N 110.73 0.15 1 - 968 121 GLY H H 7.26 0.03 1 - 969 121 GLY HA2 H 4.09 0.03 2 - 970 121 GLY HA3 H 3.78 0.03 2 - 971 121 GLY C C 173.81 0.20 1 - 972 121 GLY CA C 46.44 0.20 1 - 973 121 GLY N N 106.76 0.15 1 - 974 122 VAL H H 8.12 0.03 1 - 975 122 VAL HA H 4.42 0.03 1 - 976 122 VAL HB H 2.14 0.03 1 - 977 122 VAL HG1 H 1.03 0.03 2 - 978 122 VAL HG2 H 1.00 0.03 2 - 979 122 VAL C C 174.06 0.20 1 - 980 122 VAL CA C 61.71 0.20 1 - 981 122 VAL CB C 33.10 0.20 1 - 982 122 VAL CG1 C 21.33 0.20 1 - 983 122 VAL CG2 C 20.78 0.20 1 - 984 122 VAL N N 122.41 0.15 1 - 985 123 ALA H H 8.70 0.03 1 - 986 123 ALA HA H 4.63 0.03 1 - 987 123 ALA HB H 1.04 0.03 1 - 988 123 ALA CA C 51.42 0.20 1 - 989 123 ALA CB C 20.10 0.20 1 - 990 123 ALA N N 129.18 0.15 1 - 991 124 GLU H H 8.56 0.03 1 - 992 124 GLU HA H 4.62 0.03 1 - 993 124 GLU HB2 H 2.48 0.03 2 - 994 124 GLU HG2 H 2.82 0.03 2 - 995 124 GLU C C 174.17 0.20 1 - 996 124 GLU CA C 55.55 0.20 1 - 997 124 GLU CB C 28.96 0.20 1 - 998 124 GLU CG C 36.57 0.20 1 - 999 124 GLU N N 124.51 0.15 1 - 1000 125 GLU H H 7.42 0.03 1 - 1001 125 GLU HA H 4.56 0.03 1 - 1002 125 GLU HB2 H 1.81 0.03 2 - 1003 125 GLU HG2 H 2.23 0.03 2 - 1004 125 GLU C C 176.22 0.20 1 - 1005 125 GLU CA C 57.16 0.20 1 - 1006 125 GLU CB C 32.25 0.20 1 - 1007 125 GLU CG C 37.84 0.20 1 - 1008 125 GLU N N 115.87 0.15 1 - 1009 126 SER H H 7.28 0.03 1 - 1010 126 SER HA H 4.85 0.03 1 - 1011 126 SER HB2 H 3.98 0.03 2 - 1012 126 SER HB3 H 3.63 0.03 2 - 1013 126 SER C C 172.30 0.20 1 - 1014 126 SER CA C 56.48 0.20 1 - 1015 126 SER CB C 67.37 0.20 1 - 1016 126 SER N N 108.39 0.15 1 - 1017 127 GLY H H 8.33 0.03 1 - 1018 127 GLY HA2 H 4.24 0.03 2 - 1019 127 GLY HA3 H 3.90 0.03 2 - 1020 127 GLY C C 170.82 0.20 1 - 1021 127 GLY CA C 44.58 0.20 1 - 1022 127 GLY N N 108.63 0.20 1 - 1023 128 ILE H H 7.98 0.03 1 - 1024 128 ILE HA H 4.21 0.03 1 - 1025 128 ILE HB H 1.92 0.03 1 - 1026 128 ILE HG12 H 1.71 0.03 1 - 1027 128 ILE HG2 H 0.80 0.03 1 - 1028 128 ILE HD1 H 0.87 0.03 1 - 1029 128 ILE C C 177.12 0.20 1 - 1030 128 ILE CA C 61.54 0.20 1 - 1031 128 ILE CB C 39.60 0.20 1 - 1032 128 ILE CG1 C 27.92 0.20 1 - 1033 128 ILE CG2 C 18.80 0.20 1 - 1034 128 ILE CD1 C 13.75 0.20 1 - 1035 128 ILE N N 119.14 0.15 1 - 1036 129 ILE H H 8.96 0.03 1 - 1037 129 ILE HA H 4.56 0.03 1 - 1038 129 ILE HB H 1.86 0.03 1 - 1039 129 ILE HG12 H 1.15 0.03 1 - 1040 129 ILE HG2 H 0.86 0.03 1 - 1041 129 ILE HD1 H 0.60 0.03 1 - 1042 129 ILE C C 173.76 0.20 1 - 1043 129 ILE CA C 61.38 0.20 1 - 1044 129 ILE CB C 37.79 0.20 1 - 1045 129 ILE CG2 C 18.02 0.20 1 - 1046 129 ILE N N 119.61 0.15 1 - 1047 130 ALA H H 7.40 0.03 1 - 1048 130 ALA HA H 4.21 0.03 1 - 1049 130 ALA HB H 1.23 0.03 1 - 1050 130 ALA C C 174.35 0.20 1 - 1051 130 ALA CA C 52.94 0.20 1 - 1052 130 ALA CB C 23.22 0.20 1 - 1053 130 ALA N N 119.14 0.15 1 - 1054 131 LYS H H 8.38 0.03 1 - 1055 131 LYS HA H 5.07 0.03 1 - 1056 131 LYS C C 173.51 0.20 1 - 1057 131 LYS CA C 54.96 0.20 1 - 1058 131 LYS CB C 35.57 0.20 1 - 1059 131 LYS CG C 25.60 0.20 1 - 1060 131 LYS CD C 29.70 0.20 1 - 1061 131 LYS N N 120.54 0.15 1 - 1062 132 ILE H H 8.80 0.03 1 - 1063 132 ILE HA H 3.92 0.03 1 - 1064 132 ILE HB H 1.19 0.03 1 - 1065 132 ILE HG12 H 1.25 0.03 2 - 1066 132 ILE HG13 H 0.60 0.03 2 - 1067 132 ILE HG2 H 0.13 0.03 1 - 1068 132 ILE HD1 H 0.54 0.03 1 - 1069 132 ILE C C 175.04 0.20 1 - 1070 132 ILE CA C 60.45 0.20 1 - 1071 132 ILE CB C 42.39 0.20 1 - 1072 132 ILE CG1 C 28.04 0.20 1 - 1073 132 ILE CG2 C 18.75 0.20 1 - 1074 132 ILE CD1 C 14.93 0.20 1 - 1075 132 ILE N N 119.14 0.15 1 - 1076 133 GLY H H 7.73 0.03 1 - 1077 133 GLY HA2 H 4.89 0.03 2 - 1078 133 GLY HA3 H 2.87 0.03 2 - 1079 133 GLY C C 171.66 0.20 1 - 1080 133 GLY CA C 43.99 0.20 1 - 1081 133 GLY N N 113.30 0.15 1 - 1082 134 PHE H H 9.55 0.03 1 - 1083 134 PHE HA H 4.97 0.03 1 - 1084 134 PHE HB2 H 2.86 0.03 2 - 1085 134 PHE HB3 H 2.67 0.03 2 - 1086 134 PHE HD1 H 6.73 0.03 3 - 1087 134 PHE C C 174.02 0.20 1 - 1088 134 PHE CA C 56.65 0.20 1 - 1089 134 PHE CB C 41.37 0.20 1 - 1090 134 PHE N N 122.18 0.15 1 - 1091 135 LYS H H 9.62 0.03 1 - 1092 135 LYS C C 176.36 0.20 1 - 1093 135 LYS CA C 54.96 0.20 1 - 1094 135 LYS CB C 34.70 0.20 1 - 1095 135 LYS CG C 24.57 0.20 1 - 1096 135 LYS N N 126.61 0.15 1 - 1097 136 ILE H H 8.72 0.03 1 - 1098 136 ILE HA H 3.95 0.03 1 - 1099 136 ILE HB H 1.96 0.03 1 - 1100 136 ILE HG12 H 1.70 0.03 2 - 1101 136 ILE HG2 H 0.64 0.03 1 - 1102 136 ILE HD1 H 0.64 0.03 1 - 1104 136 ILE CA C 63.40 0.20 1 - 1105 136 ILE CB C 37.99 0.20 1 - 1106 136 ILE CG1 C 28.19 0.20 1 - 1107 136 ILE CG2 C 17.78 0.20 1 - 1108 136 ILE CD1 C 13.42 0.20 1 - 1109 136 ILE N N 126.84 0.15 1 - 1110 137 LEU H H 9.54 0.03 1 - 1111 137 LEU HA H 4.48 0.03 1 - 1112 137 LEU HB2 H 1.42 0.03 2 - 1113 137 LEU HB3 H 1.13 0.03 2 - 1114 137 LEU HG H 1.60 0.03 1 - 1115 137 LEU HD1 H 0.75 0.03 2 - 1116 137 LEU HD2 H 0.73 0.03 2 - 1117 137 LEU C C 177.83 0.20 1 - 1118 137 LEU CA C 55.55 0.20 1 - 1119 137 LEU CB C 42.38 0.20 1 - 1120 137 LEU CG C 25.73 0.20 1 - 1121 137 LEU CD1 C 25.68 0.20 2 - 1122 137 LEU CD2 C 21.49 0.20 2 - 1124 138 GLN H H 7.57 0.03 1 - 1125 138 GLN HA H 4.52 0.03 1 - 1126 138 GLN HB2 H 2.10 0.03 2 - 1127 138 GLN HB3 H 1.84 0.03 2 - 1128 138 GLN HG2 H 2.31 0.03 2 - 1129 138 GLN C C 173.27 0.20 1 - 1130 138 GLN CA C 54.37 0.20 1 - 1132 138 GLN N N 113.30 0.15 1 - 1133 139 LYS H H 8.70 0.03 1 - 1134 139 LYS HA H 4.05 0.03 1 - 1135 139 LYS HB2 H 1.85 0.03 2 - 1136 139 LYS HB3 H 1.62 0.03 2 - 1137 139 LYS HG2 H 1.49 0.03 2 - 1138 139 LYS HG3 H 1.28 0.03 2 - 1139 139 LYS HD2 H 1.87 0.03 1 - 1140 139 LYS C C 174.12 0.20 1 - 1141 139 LYS CA C 55.64 0.20 1 - 1142 139 LYS CB C 29.72 0.20 1 - 1143 139 LYS CG C 25.04 0.20 1 - 1144 139 LYS CD C 29.72 0.20 1 - 1145 139 LYS CE C 41.31 0.20 1 - 1146 139 LYS N N 121.47 0.15 1 - 1147 140 LYS H H 7.01 0.03 1 - 1148 140 LYS HA H 4.42 0.03 1 - 1149 140 LYS HB2 H 1.70 0.03 2 - 1150 140 LYS HB3 H 1.57 0.03 2 - 1151 140 LYS HG2 H 1.29 0.03 2 - 1152 140 LYS HD2 H 1.61 0.03 2 - 1153 140 LYS HE2 H 2.93 0.03 1 - 1154 140 LYS C C 173.79 0.20 1 - 1155 140 LYS CA C 54.12 0.20 1 - 1156 140 LYS CB C 36.05 0.20 1 - 1157 140 LYS CG C 24.36 0.20 1 - 1158 140 LYS CD C 29.01 0.20 1 - 1159 140 LYS CE C 41.17 0.20 1 - 1160 140 LYS N N 124.98 0.15 1 - 1161 141 SER H H 8.53 0.03 1 - 1162 141 SER HA H 4.78 0.03 1 - 1163 141 SER HB2 H 4.07 0.03 2 - 1164 141 SER HB3 H 3.83 0.03 2 - 1165 141 SER C C 174.11 0.20 1 - 1166 141 SER CA C 59.69 0.20 1 - 1167 141 SER CB C 62.81 0.20 1 - 1168 141 SER N N 117.97 0.15 1 - 1169 142 THR H H 8.42 0.03 1 - 1170 142 THR HA H 4.65 0.03 1 - 1171 142 THR HB H 4.05 0.03 1 - 1172 142 THR HG2 H 1.04 0.03 1 - 1173 142 THR C C 169.51 0.20 1 - 1174 142 THR CA C 61.46 0.20 1 - 1176 142 THR CG2 C 18.33 0.20 1 - 1177 142 THR N N 118.90 0.15 1 - 1178 143 ALA H H 7.94 0.03 1 - 1179 143 ALA HA H 5.18 0.03 1 - 1180 143 ALA HB H 1.32 0.03 1 - 1181 143 ALA C C 177.01 0.20 1 - 1182 143 ALA CA C 50.40 0.20 1 - 1183 143 ALA CB C 22.21 0.20 1 - 1184 143 ALA N N 124.04 0.15 1 - 1185 144 VAL H H 8.44 0.03 1 - 1186 144 VAL HA H 4.60 0.03 1 - 1187 144 VAL HB H 1.62 0.03 1 - 1188 144 VAL HG1 H 0.61 0.03 2 - 1189 144 VAL HG2 H 0.31 0.03 2 - 1190 144 VAL C C 174.58 0.20 1 - 1191 144 VAL CA C 61.54 0.20 1 - 1192 144 VAL CB C 33.27 0.20 1 - 1193 144 VAL CG1 C 21.73 0.20 1 - 1194 144 VAL CG2 C 21.35 0.20 1 - 1195 144 VAL N N 127.31 0.15 1 - 1196 145 LYS H H 8.28 0.03 1 - 1197 145 LYS HA H 4.98 0.03 1 - 1198 145 LYS HB2 H 1.79 0.03 2 - 1199 145 LYS HB3 H 1.63 0.03 2 - 1200 145 LYS HG2 H 1.27 0.03 2 - 1201 145 LYS HG3 H 1.19 0.03 2 - 1202 145 LYS HD2 H 1.60 0.03 2 - 1203 145 LYS HE2 H 2.88 0.03 1 - 1204 145 LYS C C 176.60 0.20 1 - 1205 145 LYS CA C 54.53 0.20 1 - 1206 145 LYS CB C 36.30 0.20 1 - 1207 145 LYS CG C 24.33 0.20 1 - 1208 145 LYS CD C 29.86 0.20 1 - 1209 145 LYS CE C 41.86 0.20 1 - 1210 145 LYS N N 121.23 0.15 1 - 1211 146 PHE H H 9.61 0.03 1 - 1212 146 PHE HA H 5.37 0.03 1 - 1213 146 PHE HB2 H 3.86 0.03 2 - 1214 146 PHE HB3 H 2.82 0.03 2 - 1215 146 PHE HD1 H 7.06 0.03 3 - 1216 146 PHE C C 177.75 0.20 1 - 1217 146 PHE CA C 58.59 0.20 1 - 1218 146 PHE CB C 39.43 0.20 1 - 1219 146 PHE N N 121.94 0.15 1 - 1220 147 GLN H H 8.65 0.03 1 - 1221 147 GLN HA H 4.60 0.03 1 - 1222 147 GLN HB2 H 1.84 0.03 2 - 1223 147 GLN HB3 H 1.77 0.03 2 - 1224 147 GLN HG2 H 2.68 0.03 2 - 1225 147 GLN HG3 H 2.48 0.03 2 - 1226 147 GLN C C 175.38 0.20 1 - 1227 147 GLN CA C 55.04 0.20 1 - 1228 147 GLN CB C 34.53 0.20 1 - 1229 147 GLN CG C 34.53 0.20 1 - 1230 147 GLN N N 125.45 0.15 1 - 1231 148 ASP H H 8.52 0.03 1 - 1232 148 ASP HA H 4.40 0.03 1 - 1233 148 ASP HB2 H 2.71 0.03 2 - 1234 148 ASP HB3 H 2.47 0.03 2 - 1235 148 ASP C C 175.11 0.20 1 - 1236 148 ASP CA C 55.55 0.20 1 - 1237 148 ASP CB C 42.38 0.20 1 - 1238 148 ASP N N 124.28 0.15 1 - 1239 149 THR H H 9.18 0.03 1 - 1240 149 THR HA H 4.76 0.03 1 - 1241 149 THR HB H 4.09 0.03 1 - 1242 149 THR HG2 H 1.02 0.03 1 - 1243 149 THR C C 174.58 0.20 1 - 1244 149 THR CA C 58.34 0.20 1 - 1245 149 THR CB C 69.31 0.20 1 - 1246 149 THR CG2 C 20.62 0.20 1 - 1247 149 THR N N 114.70 0.15 1 - 1248 150 LEU H H 8.59 0.03 1 - 1249 150 LEU HA H 4.09 0.03 1 - 1250 150 LEU HB2 H 1.78 0.03 2 - 1251 150 LEU HB3 H 1.62 0.03 2 - 1252 150 LEU HG H 1.72 0.03 1 - 1253 150 LEU HD1 H 0.95 0.03 1 - 1254 150 LEU HD2 H 0.95 0.03 1 - 1256 150 LEU CA C 57.66 0.20 1 - 1258 150 LEU CG C 26.94 0.20 1 - 1259 150 LEU CD1 C 24.65 0.20 2 - 1260 150 LEU CD2 C 23.46 0.20 2 - 1261 150 LEU N N 129.92 0.15 1 - 1262 151 SER H H 8.02 0.03 1 - 1263 151 SER HA H 4.37 0.03 1 - 1264 151 SER HB2 H 4.05 0.03 2 - 1265 151 SER HB3 H 3.86 0.03 2 - 1266 151 SER C C 173.90 0.20 1 - 1267 151 SER CA C 59.18 0.20 1 - 1268 151 SER CB C 62.90 0.20 1 - 1269 151 SER N N 111.20 0.15 1 - 1270 152 MET H H 7.71 0.03 1 - 1271 152 MET HA H 4.91 0.03 1 - 1272 152 MET HB2 H 2.10 0.03 2 - 1273 152 MET HB3 H 1.79 0.03 2 - 1274 152 MET HG2 H 2.31 0.03 2 - 1275 152 MET CA C 53.27 0.20 1 - 1276 152 MET CB C 34.96 0.20 1 - 1277 152 MET N N 120.54 0.15 1 - 1278 153 PRO HA H 4.49 0.03 1 - 1279 153 PRO C C 178.58 0.20 1 - 1280 153 PRO CA C 63.91 0.20 1 - 1281 153 PRO CB C 31.16 0.20 1 - 1282 154 GLY H H 8.86 0.03 1 - 1283 154 GLY HA2 H 4.01 0.03 2 - 1284 154 GLY HA3 H 3.94 0.03 2 - 1285 154 GLY C C 173.98 0.20 1 - 1286 154 GLY CA C 45.51 0.20 1 - 1287 154 GLY N N 110.50 0.15 1 - 1288 155 ALA H H 7.28 0.03 1 - 1289 155 ALA HA H 4.51 0.03 1 - 1290 155 ALA HB H 1.50 0.03 1 - 1291 155 ALA C C 176.43 0.20 1 - 1292 155 ALA CA C 51.84 0.20 1 - 1294 155 ALA N N 121.47 0.15 1 - 1295 156 ILE H H 8.79 0.03 1 - 1296 156 ILE HA H 4.24 0.03 1 - 1297 156 ILE HB H 1.62 0.03 1 - 1298 156 ILE HG12 H 1.60 0.03 2 - 1299 156 ILE HG13 H 0.97 0.03 2 - 1300 156 ILE HG2 H 0.67 0.03 1 - 1301 156 ILE HD1 H 0.67 0.03 1 - 1302 156 ILE C C 175.98 0.20 1 - 1303 156 ILE CA C 60.78 0.20 1 - 1304 156 ILE CB C 37.40 0.20 1 - 1305 156 ILE CG1 C 27.09 0.20 2 - 1306 156 ILE CG2 C 17.15 0.20 2 - 1307 156 ILE CD1 C 12.80 0.20 1 - 1308 156 ILE N N 119.84 0.15 1 - 1309 157 SER H H 9.46 0.03 1 - 1310 157 SER HA H 4.78 0.03 1 - 1311 157 SER HB2 H 4.21 0.03 2 - 1312 157 SER HB3 H 3.89 0.03 2 - 1314 157 SER CA C 57.58 0.20 1 - 1315 157 SER CB C 63.23 0.20 1 - 1316 157 SER N N 126.38 0.15 1 - 1317 158 GLY H H 8.17 0.03 1 - 1318 158 GLY HA2 H 4.28 0.03 2 - 1319 158 GLY HA3 H 3.48 0.03 2 - 1320 158 GLY C C 172.52 0.20 1 - 1321 158 GLY CA C 46.27 0.20 1 - 1322 158 GLY N N 100.23 0.15 1 - 1323 159 THR H H 7.55 0.03 1 - 1324 159 THR HA H 5.12 0.03 1 - 1325 159 THR HB H 3.71 0.03 1 - 1326 159 THR HG2 H 0.74 0.03 1 - 1327 159 THR C C 172.12 0.20 1 - 1328 159 THR CA C 59.18 0.20 1 - 1329 159 THR CB C 73.28 0.20 1 - 1330 159 THR N N 107.46 0.15 1 - 1331 160 GLN H H 8.89 0.03 1 - 1332 160 GLN HA H 4.79 0.03 1 - 1333 160 GLN HB2 H 2.01 0.03 2 - 1334 160 GLN HB3 H 1.61 0.03 2 - 1335 160 GLN HG2 H 2.01 0.03 2 - 1337 160 GLN CA C 55.64 0.20 1 - 1338 160 GLN CB C 33.27 0.20 1 - 1339 160 GLN CG C 34.99 0.20 1 - 1340 160 GLN N N 123.11 0.15 1 - 1341 161 LEU H H 8.86 0.03 1 - 1342 161 LEU HA H 5.30 0.03 1 - 1343 161 LEU HB2 H 1.59 0.03 2 - 1344 161 LEU HB3 H 1.48 0.03 2 - 1345 161 LEU HG H 1.54 0.03 1 - 1346 161 LEU HD1 H 0.03 0.03 2 - 1347 161 LEU HD2 H 0.80 0.03 2 - 1348 161 LEU C C 174.22 0.20 1 - 1349 161 LEU CA C 52.94 0.20 1 - 1350 161 LEU CB C 44.58 0.20 1 - 1351 161 LEU CG C 27.02 0.20 1 - 1352 161 LEU CD1 C 24.73 0.20 1 - 1353 161 LEU CD2 C 23.54 0.20 1 - 1355 162 PHE H H 8.57 0.03 1 - 1356 162 PHE HA H 5.48 0.03 1 - 1357 162 PHE HB2 H 3.08 0.03 2 - 1358 162 PHE HB3 H 2.37 0.03 2 - 1359 162 PHE HD1 H 6.82 0.03 3 - 1360 162 PHE HE1 H 7.19 0.03 3 - 1361 162 PHE C C 175.67 0.20 1 - 1362 162 PHE CA C 56.23 0.20 1 - 1363 162 PHE CB C 43.57 0.20 1 - 1364 162 PHE N N 118.67 0.15 1 - 1365 163 ASP H H 9.22 0.03 1 - 1366 163 ASP HA H 5.44 0.03 1 - 1367 163 ASP HB2 H 3.08 0.03 2 - 1368 163 ASP HB3 H 2.64 0.03 2 - 1369 163 ASP C C 180.18 0.20 1 - 1370 163 ASP CA C 52.01 0.20 1 - 1371 163 ASP CB C 43.73 0.20 1 - 1372 163 ASP N N 120.77 0.15 1 - 1373 164 TRP H H 8.13 0.03 1 - 1374 164 TRP HE1 H 10.02 0.03 1 - 1375 164 TRP C C 174.22 0.20 1 - 1376 164 TRP CA C 56.23 0.20 1 - 1377 164 TRP CB C 28.20 0.20 1 - 1378 164 TRP N N 114.47 0.15 1 - 1379 164 TRP NE1 N 128.76 0.15 1 - 1380 165 ASP H H 8.83 0.03 1 - 1381 165 ASP HA H 5.08 0.03 1 - 1382 165 ASP HB2 H 3.03 0.03 2 - 1383 165 ASP HB3 H 2.97 0.03 2 - 1384 165 ASP C C 177.20 0.20 1 - 1385 165 ASP CA C 55.13 0.20 1 - 1386 165 ASP CB C 42.05 0.20 1 - 1387 165 ASP N N 118.20 0.15 1 - 1388 166 GLY H H 8.75 0.03 1 - 1389 166 GLY HA2 H 4.21 0.03 2 - 1390 166 GLY HA3 H 3.88 0.03 2 - 1391 166 GLY CA C 45.25 0.20 1 - 1392 166 GLY N N 110.50 0.15 1 - 1393 167 GLU H H 8.38 0.03 1 - 1394 167 GLU HA H 4.60 0.03 1 - 1395 167 GLU HB2 H 2.13 0.03 2 - 1396 167 GLU HG2 H 2.28 0.03 2 - 1397 167 GLU C C 175.96 0.20 1 - 1398 167 GLU CA C 54.96 0.20 1 - 1400 167 GLU CG C 35.79 0.20 1 - 1401 167 GLU N N 120.54 0.15 1 - 1402 168 VAL H H 8.55 0.03 1 - 1403 168 VAL HA H 4.07 0.03 1 - 1404 168 VAL HB H 1.95 0.03 1 - 1405 168 VAL HG1 H 0.96 0.03 1 - 1406 168 VAL HG2 H 0.96 0.03 1 - 1407 168 VAL C C 176.97 0.20 1 - 1408 168 VAL CA C 63.15 0.20 1 - 1409 168 VAL CB C 32.68 0.20 1 - 1410 168 VAL CG1 C 22.12 0.20 1 - 1411 168 VAL CG2 C 21.32 0.20 1 - 1412 168 VAL N N 121.24 0.15 1 - 1413 169 ILE H H 8.86 0.03 1 - 1414 169 ILE HB H 1.58 0.03 1 - 1416 169 ILE CA C 61.46 0.20 1 - 1417 169 ILE CB C 39.85 0.20 1 - 1418 169 ILE CG1 C 27.71 0.20 1 - 1419 169 ILE CG2 C 17.15 0.20 1 - 1420 169 ILE CD1 C 10.91 0.20 1 - 1421 169 ILE N N 131.28 0.15 1 - 1422 170 THR H H 8.42 0.03 1 - 1423 170 THR HA H 4.72 0.03 1 - 1424 170 THR HB H 4.24 0.03 1 - 1425 170 THR HG2 H 1.17 0.03 1 - 1426 170 THR C C 175.43 0.20 1 - 1427 170 THR CA C 60.03 0.20 1 - 1428 170 THR CB C 71.17 0.20 1 - 1429 170 THR CG2 C 21.17 0.20 1 - 1431 171 GLY H H 8.38 0.03 1 - 1432 171 GLY HA2 H 4.08 0.03 2 - 1433 171 GLY HA3 H 3.71 0.03 2 - 1435 171 GLY CA C 46.60 0.20 1 - 1436 171 GLY N N 106.53 0.15 1 - 1437 172 TYR H H 6.57 0.03 1 - 1438 172 TYR HA H 4.79 0.03 1 - 1439 172 TYR HB2 H 2.65 0.03 2 - 1440 172 TYR HB3 H 2.44 0.03 2 - 1441 172 TYR HD1 H 6.59 0.03 3 - 1446 173 GLU H H 8.30 0.03 1 - 1447 173 GLU HA H 4.46 0.03 1 - 1448 173 GLU HB2 H 1.93 0.03 2 - 1449 173 GLU HG2 H 2.36 0.03 2 - 1450 173 GLU HG3 H 2.45 0.03 2 - 1453 173 GLU CG C 36.26 0.20 1 - 1455 174 VAL H H 8.49 0.03 1 - 1456 174 VAL HA H 4.39 0.03 1 - 1457 174 VAL HB H 2.00 0.03 1 - 1458 174 VAL HG1 H 0.80 0.03 2 - 1459 174 VAL HG2 H 0.73 0.03 2 - 1463 174 VAL CG1 C 21.49 0.20 1 - 1464 174 VAL CG2 C 21.49 0.20 1 - 1466 175 ILE H H 9.27 0.03 1 - 1467 175 ILE HA H 4.38 0.03 1 - 1468 175 ILE HB H 1.98 0.03 1 - 1469 175 ILE HG12 H 1.57 0.03 1 - 1470 175 ILE HG13 H 1.57 0.03 1 - 1471 175 ILE HG2 H 0.98 0.03 1 - 1472 175 ILE HD1 H 0.80 0.03 1 - 1476 175 ILE CG1 C 26.07 0.20 1 - 1477 175 ILE CG2 C 16.99 0.20 1 - 1478 175 ILE CD1 C 12.33 0.20 1 - 1480 176 GLN H H 8.37 0.03 1 - 1484 177 PRO HA H 4.90 0.03 1 - 1485 177 PRO HB2 H 2.54 0.03 2 - 1486 177 PRO HB3 H 2.27 0.03 2 - 1487 177 PRO HG2 H 1.97 0.03 2 - 1491 178 ASP H H 8.18 0.03 1 - 1492 178 ASP HA H 4.54 0.03 1 - 1493 178 ASP HB2 H 2.87 0.03 2 - 1494 178 ASP HB3 H 2.66 0.03 2 - 1499 179 VAL H H 8.36 0.03 1 - 1500 179 VAL HA H 3.77 0.03 1 - 1501 179 VAL HB H 1.91 0.03 1 - 1502 179 VAL HG1 H 1.00 0.03 2 - 1503 179 VAL HG2 H 0.87 0.03 2 - 1507 179 VAL CG1 C 22.17 0.20 1 - 1508 179 VAL CG2 C 20.40 0.20 1 - 1510 180 LEU H H 8.43 0.03 1 - 1511 180 LEU HA H 4.44 0.03 1 - 1512 180 LEU HB2 H 1.85 0.03 2 - 1513 180 LEU HB3 H 0.84 0.03 2 - 1514 180 LEU HG H 1.34 0.03 1 - 1515 180 LEU HD1 H 0.09 0.03 2 - 1516 180 LEU HD2 H 0.29 0.03 2 - 1520 180 LEU CG C 26.00 0.20 1 - 1521 180 LEU CD1 C 25.36 0.20 2 - 1522 180 LEU CD2 C 22.72 0.20 2 - 1524 181 SER H H 8.41 0.03 1 - 1525 181 SER HA H 4.67 0.03 1 - 1526 181 SER HB2 H 3.89 0.03 2 - 1527 181 SER HB3 H 3.83 0.03 2 - 1532 182 LEU H H 7.36 0.03 1 - 1533 182 LEU HA H 4.10 0.03 1 - 1534 182 LEU HB2 H 1.73 0.03 2 - 1535 182 LEU HB3 H 1.61 0.03 2 - 1536 182 LEU HG H 1.48 0.03 1 - 1537 182 LEU HD1 H 0.92 0.03 2 - 1538 182 LEU HD2 H 0.73 0.03 2 - 1542 182 LEU CG C 25.91 0.20 1 - 1543 182 LEU CD1 C 25.46 0.20 2 - 1544 182 LEU CD2 C 23.07 0.20 2 - 1546 183 GLY H H 8.03 0.03 1 - 1547 183 GLY HA2 H 4.08 0.03 2 - 1548 183 GLY HA3 H 3.77 0.03 2 - 1552 184 ASP H H 8.36 0.03 1 - 1553 184 ASP HA H 4.54 0.03 1 - 1554 184 ASP HB2 H 3.01 0.03 2 - 1555 184 ASP HB3 H 2.49 0.03 2 - 1560 185 GLU H H 8.18 0.03 1 - 1564 186 PRO HA H 4.40 0.03 1 - 1565 186 PRO HB2 H 2.19 0.03 2 - 1566 186 PRO HB3 H 1.98 0.03 2 - 1567 186 PRO HG2 H 1.92 0.03 2 - 1571 186 PRO CG C 27.02 0.20 1 - 1572 187 PHE H H 7.50 0.03 1 - 1573 187 PHE HA H 4.45 0.03 1 - 1574 187 PHE HB2 H 3.08 0.03 2 - 1575 187 PHE HB3 H 3.02 0.03 2 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr5274.str.corr b/train_model/shifts/bmr5274.str.corr deleted file mode 100644 index 9936c6f..0000000 --- a/train_model/shifts/bmr5274.str.corr +++ /dev/null @@ -1,703 +0,0 @@ -data_5274 - -#Corrected using PDB structure: 2F91B -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 24 V HA 4.45 5.18 -# 33 P HA 4.69 3.89 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#0.08 N/A N/A N/A N/A 0.16 -# -#bmr5274.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr5274.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.06 N/A N/A N/A N/A +/-0.13 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.870 N/A N/A N/A N/A 0.611 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.163 N/A N/A N/A N/A 0.361 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -1H Chemical shift assignments of Schistocerca gregaria trypsin inhibitor -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Gaspari Zoltan . . - 2 Patthy Andras . . - 3 Graf Laszlo . . - 4 Perczel Andras . . - - stop_ - - _BMRB_accession_number 5274 - _BMRB_flat_file_name bmr5274.str - _Entry_type new - _Submission_date 2002-02-06 - _Accession_date 2002-02-06 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 148 - - stop_ - - loop_ - _Related_BMRB_accession_number - _Relationship - - 5272 "1H Chemical shift assignments of Schistocerca gregaria chymotrypsin inhibitor" - 5273 "1H chemical shift assignments for SGCI[L30R, K31M]" - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Comparative structure analysis of proteinase inhibitors from the desert locust, -Schistocerca gregaria -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code . - _PubMed_ID . - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Gaspari Zoltan . . - 2 Patthy Andras . . - 3 Graf Laszlo . . - 4 Patthy Andras . . - - stop_ - - _Journal_abbreviation "Eur. J. Biochem." - _Journal_volume 269 - _Journal_issue ? - _Page_first 527 - _Page_last 537 - _Year 2002 - - loop_ - _Keyword - - "SGTI" - "serine protease inhibition" - "inhibitor specificity" - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_SGTI - _Saveframe_category molecular_system - - _Mol_system_name "Schistocerca gregaria trypsin inhibitor" - _Abbreviation_common SGTI - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - SGTI $SGTI - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'all disulfide bound' - - loop_ - _Biological_function - - "protease inhibitor" - - stop_ - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1KJ0 SGTI . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_SGTI - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "Schistocerca gregaria trypsin inhibitor" - _Name_variant . - _Abbreviation_common SGTI - _Mol_thiol_state 'all disulfide bound' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 35 - _Mol_residue_sequence -; -EQECTPGQTKKQDCNTCNCT -PTGVWACTRKGCPPH -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 GLU 2 GLN 3 GLU 4 CYS 5 THR - 6 PRO 7 GLY 8 GLN 9 THR 10 LYS - 11 LYS 12 GLN 13 ASP 14 CYS 15 ASN - 16 THR 17 CYS 18 ASN 19 CYS 20 THR - 21 PRO 22 THR 23 GLY 24 VAL 25 TRP - 26 ALA 27 CYS 28 THR 29 ARG 30 LYS - 31 GLY 32 CYS 33 PRO 34 PRO 35 HIS - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-03-03 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1KJ0 "A Chain A, Solution Structure Of The SmallSerine Protease Inhibitor Sgti" 100.00 35 100 100 2e-17 - EMBL CAA70818.1 "serine protease inhibitor I[Schistocerca gregaria]" 38.04 92 100 100 2e-17 - - stop_ - -save_ - - - ######################################## - # Molecular bond linkage definitions # - ######################################## - -save_crosslink_bonds - _Saveframe_category crosslink_bonds - - - loop_ - _Bond_order - _Bond_type - _Atom_one_mol_system_component_name - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_atom_name - _Atom_two_mol_system_component_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_atom_name - - single disulfide SGTI 4 CYS SG SGTI 19 CYS SG - single disulfide SGTI 14 CYS SG SGTI 32 CYS SG - single disulfide SGTI 17 CYS SG SGTI 27 CYS SG - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $SGTI "desert locust" 7010 Eukaryota Metazoa Schistocerca gregaria - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - _Details - - $SGTI 'chemical synthesis' . . . . . -; -Solid phase peptide synthesis, Fmoc strategy. -; - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $SGTI 2.4 mM . - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_X-PLOR - _Saveframe_category software - - _Name X-PLOR - _Version 3.851 - - loop_ - _Task - - "refinement" - "structure solution" - - stop_ - - _Details Brunger - -save_ - - -save_TRIAD_(SYBYL) - _Saveframe_category software - - _Name "TRIAD (SYBYL)" - _Version 6.6 - - loop_ - _Vendor - _Address - _Electronic_address - - "Tripos, Inc." . . - - stop_ - - loop_ - _Task - - "peak assignment" - - stop_ - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DRX - _Field_strength 500 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -2D TOCSY -2D NOESY -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_ex-cond_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 3.0 0.2 n/a - temperature 300 1 K - pressure 1 . atm - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_set_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $ex-cond_1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name SGTI - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 2 GLN H H 8.80 0.01 1 - 2 2 GLN HA H 4.40 0.01 1 - 3 2 GLN HB2 H 2.00 0.01 2 - 4 2 GLN HB3 H 2.15 0.01 2 - 5 2 GLN HG2 H 2.30 0.01 1 - 6 2 GLN HG3 H 2.30 0.01 1 - 7 3 GLU H H 8.68 0.01 1 - 8 3 GLU HA H 4.27 0.01 1 - 9 3 GLU HB2 H 1.97 0.01 2 - 10 3 GLU HB3 H 2.09 0.01 2 - 11 3 GLU HG2 H 2.43 0.01 1 - 12 3 GLU HG3 H 2.43 0.01 1 - 13 4 CYS H H 7.52 0.01 1 - 14 4 CYS HA H 4.47 0.01 1 - 15 4 CYS HB2 H 1.65 0.01 2 - 16 4 CYS HB3 H 2.12 0.01 2 - 17 5 THR H H 8.04 0.01 1 - 18 5 THR HA H 4.29 0.01 1 - 19 5 THR HB H 3.74 0.01 1 - 20 5 THR HG2 H 1.08 0.01 1 - 21 6 PRO HA H 3.84 0.01 1 - 22 6 PRO HB2 H 1.79 0.01 1 - 23 6 PRO HB3 H 1.79 0.01 1 - 24 6 PRO HG2 H 1.72 0.01 2 - 25 6 PRO HG3 H 1.94 0.01 2 - 26 6 PRO HD2 H 3.38 0.01 1 - 27 6 PRO HD3 H 3.38 0.01 1 - 28 7 GLY H H 8.28 0.01 1 - 29 7 GLY HA2 H 4.36 0.01 1 - 30 7 GLY HA3 H 3.53 0.01 1 - 31 8 GLN H H 7.97 0.01 1 - 32 8 GLN HA H 4.34 0.01 1 - 33 8 GLN HB2 H 1.64 0.01 2 - 34 8 GLN HB3 H 2.46 0.01 2 - 35 9 THR H H 8.44 0.01 1 - 36 9 THR HA H 5.57 0.01 1 - 37 9 THR HB H 4.13 0.01 1 - 38 9 THR HG2 H 1.19 0.01 1 - 39 10 LYS H H 8.40 0.01 1 - 40 10 LYS HA H 4.53 0.01 1 - 41 10 LYS HB2 H 1.37 0.01 1 - 42 10 LYS HB3 H 1.37 0.01 1 - 43 10 LYS HG2 H -0.15 0.01 2 - 44 10 LYS HG3 H 0.16 0.01 2 - 45 10 LYS HD2 H 0.58 0.01 2 - 46 10 LYS HD3 H 0.88 0.01 2 - 47 10 LYS HE2 H 0.67 0.01 2 - 48 10 LYS HE3 H 1.89 0.01 2 - 49 10 LYS HZ H 6.94 0.01 1 - 50 11 LYS H H 8.42 0.01 1 - 51 11 LYS HA H 4.66 0.01 1 - 52 11 LYS HE2 H 2.84 0.01 1 - 53 11 LYS HE3 H 2.84 0.01 1 - 54 11 LYS HZ H 7.34 0.01 1 - 55 12 GLN H H 8.09 0.01 1 - 56 12 GLN HA H 4.27 0.01 1 - 57 12 GLN HB2 H 1.73 0.01 2 - 58 12 GLN HB3 H 1.99 0.01 2 - 59 12 GLN HG2 H 1.49 0.01 1 - 60 12 GLN HG3 H 1.49 0.01 1 - 61 13 ASP H H 9.36 0.01 1 - 62 13 ASP HA H 4.05 0.01 1 - 63 13 ASP HB2 H 2.88 0.01 2 - 64 13 ASP HB3 H 3.04 0.01 2 - 65 14 CYS H H 8.37 0.01 1 - 66 14 CYS HA H 4.66 0.01 1 - 67 14 CYS HB2 H 3.08 0.01 2 - 68 14 CYS HB3 H 3.19 0.01 2 - 69 15 ASN H H 8.32 0.01 1 - 70 15 ASN HA H 4.76 0.01 1 - 71 15 ASN HB2 H 2.58 0.01 2 - 72 15 ASN HB3 H 2.84 0.01 2 - 73 15 ASN HD21 H 7.83 0.01 2 - 74 15 ASN HD22 H 8.05 0.01 2 - 75 16 THR H H 8.25 0.01 1 - 76 16 THR HA H 4.63 0.01 1 - 77 16 THR HB H 3.99 0.01 1 - 78 16 THR HG2 H 1.08 0.01 1 - 79 17 CYS H H 8.94 0.01 1 - 80 17 CYS HA H 5.67 0.01 1 - 81 17 CYS HB2 H 2.56 0.01 1 - 82 17 CYS HB3 H 2.56 0.01 1 - 83 18 ASN H H 9.13 0.01 1 - 84 18 ASN HA H 5.53 0.01 1 - 85 18 ASN HB2 H 2.69 0.01 1 - 86 18 ASN HB3 H 2.69 0.01 1 - 87 19 CYS H H 8.89 0.01 1 - 88 19 CYS HA H 4.57 0.01 1 - 89 19 CYS HB2 H 1.49 0.01 2 - 90 19 CYS HB3 H 2.86 0.01 2 - 91 20 THR H H 9.16 0.01 1 - 92 20 THR HA H 4.47 0.01 1 - 93 21 PRO HA H 4.18 0.01 1 - 94 21 PRO HD2 H 3.75 0.01 2 - 95 21 PRO HD3 H 3.86 0.01 2 - 96 22 THR H H 7.25 0.01 1 - 97 22 THR HA H 4.24 0.01 1 - 98 23 GLY H H 8.24 0.01 1 - 99 23 GLY HA2 H 3.86 0.01 1 - 100 23 GLY HA3 H 3.43 0.01 1 - 101 24 VAL H H 6.73 0.01 1 - 102 24 VAL HA H 4.37 0.01 1 - 103 24 VAL HB H 1.90 0.01 1 - 104 24 VAL HG1 H 0.57 0.01 2 - 105 24 VAL HG2 H 0.76 0.01 2 - 106 25 TRP H H 7.97 0.01 1 - 107 25 TRP HA H 4.80 0.01 1 - 108 25 TRP HB2 H 2.94 0.01 2 - 109 25 TRP HB3 H 3.05 0.01 2 - 110 25 TRP HD1 H 7.11 0.01 1 - 111 25 TRP HE1 H 9.91 0.01 1 - 112 25 TRP HE3 H 6.91 0.01 1 - 113 25 TRP HZ2 H 7.38 0.01 1 - 114 25 TRP HZ3 H 6.62 0.01 1 - 115 25 TRP HH2 H 6.77 0.01 1 - 116 26 ALA H H 9.25 0.01 1 - 117 26 ALA HA H 4.78 0.01 1 - 118 26 ALA HB H 1.34 0.01 1 - 119 27 CYS H H 8.92 0.01 1 - 120 27 CYS HA H 5.64 0.01 1 - 121 27 CYS HB2 H 2.82 0.01 2 - 122 27 CYS HB3 H 2.89 0.01 2 - 123 28 THR H H 8.65 0.01 1 - 124 28 THR HA H 4.26 0.01 1 - 125 29 ARG H H 8.58 0.01 1 - 126 29 ARG HA H 4.47 0.01 1 - 127 30 LYS H H 8.58 0.01 1 - 128 30 LYS HA H 4.20 0.01 1 - 129 31 GLY H H 8.61 0.01 1 - 130 31 GLY HA2 H 3.60 0.01 2 - 131 31 GLY HA3 H 3.94 0.01 2 - 132 32 CYS H H 8.49 0.01 1 - 133 32 CYS HA H 5.08 0.01 1 - 134 32 CYS HB2 H 2.66 0.01 2 - 135 32 CYS HB3 H 3.31 0.01 2 - 136 33 PRO HA H 4.61 0.01 1 - 137 33 PRO HB2 H 1.81 0.01 2 - 138 33 PRO HB3 H 2.28 0.01 2 - 139 33 PRO HG2 H 1.66 0.01 1 - 140 33 PRO HG3 H 1.66 0.01 1 - 141 33 PRO HD2 H 3.58 0.01 2 - 142 33 PRO HD3 H 3.76 0.01 2 - 143 34 PRO HD2 H 3.55 0.01 2 - 144 34 PRO HD3 H 3.66 0.01 2 - 145 35 HIS H H 8.05 0.01 1 - 146 35 HIS HA H 4.41 0.01 1 - 147 35 HIS HB2 H 3.04 0.01 2 - 148 35 HIS HB3 H 3.13 0.01 2 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr5323.str.corr b/train_model/shifts/bmr5323.str.corr deleted file mode 100644 index 5dd5ab2..0000000 --- a/train_model/shifts/bmr5323.str.corr +++ /dev/null @@ -1,1084 +0,0 @@ -data_5323 - -#Corrected using PDB structure: 1EZGB -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 9 T HA 4.60 3.71 -# 42 S HA 5.89 5.14 -# 56 D HA 3.60 4.47 -# 73 T HA 5.07 4.30 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.08 N/A N/A N/A -0.42 0.18 -# -#bmr5323.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr5323.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A -0.42 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.04 N/A N/A N/A +/-0.40 +/-0.09 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.767 N/A N/A N/A 0.882 0.571 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.165 N/A N/A N/A 1.745 0.392 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Solution Structure of the Tenebrio molitor Antifreeze Protein -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Daley M. E. . - 2 Spyracopoulos L. . . - 3 Jia Z. . . - 4 Davies P. L. . - 5 Sykes B. D. . - - stop_ - - _BMRB_accession_number 5323 - _BMRB_flat_file_name bmr5323.str - _Entry_type new - _Submission_date 2002-03-16 - _Accession_date 2002-03-18 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 362 - '15N chemical shifts' 85 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Structure and Dynamics of a beta-Helical Antifreeze Protein -; - _Citation_status published - _Citation_type journal - _PubMed_ID 11969412 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Daley M. E. . - 2 Spyracopoulos L. . . - 3 Jia Z. . . - 4 Davies P. L. . - 5 Sykes B. D. . - - stop_ - - _Journal_abbreviation Biochemistry - _Journal_volume 41 - _Page_first 5515 - _Page_last 5525 - _Year 2002 - - loop_ - _Keyword - - beta-helix - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_TmAFP_or_TmTHP - _Saveframe_category molecular_system - - _Mol_system_name "Thermal hysteresis protein isoform YL-1 (2-14)" - _Abbreviation_common "TmAFP or TmTHP" - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - "Thermal hysteresis protein isoform YL-1 (2-14)" $TmAFP - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'all disulfide bound' - - loop_ - _Biological_function - - "antifreeze protein" - - stop_ - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1L1I ? . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_TmAFP - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "Tenebrio molitor antifreeze protein" - _Name_variant . - _Abbreviation_common TmAFP - _Mol_thiol_state 'all disulfide bound' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 84 - _Mol_residue_sequence -; -QCTGGADCTSCTGACTGCGN -CPNAVTCTNSQHCVKANTCT -GSTDCNTAQTCTNSKDCFEA -NTCTDSTNCYKATACTNSSG -CPGH -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 GLN 2 CYS 3 THR 4 GLY 5 GLY - 6 ALA 7 ASP 8 CYS 9 THR 10 SER - 11 CYS 12 THR 13 GLY 14 ALA 15 CYS - 16 THR 17 GLY 18 CYS 19 GLY 20 ASN - 21 CYS 22 PRO 23 ASN 24 ALA 25 VAL - 26 THR 27 CYS 28 THR 29 ASN 30 SER - 31 GLN 32 HIS 33 CYS 34 VAL 35 LYS - 36 ALA 37 ASN 38 THR 39 CYS 40 THR - 41 GLY 42 SER 43 THR 44 ASP 45 CYS - 46 ASN 47 THR 48 ALA 49 GLN 50 THR - 51 CYS 52 THR 53 ASN 54 SER 55 LYS - 56 ASP 57 CYS 58 PHE 59 GLU 60 ALA - 61 ASN 62 THR 63 CYS 64 THR 65 ASP - 66 SER 67 THR 68 ASN 69 CYS 70 TYR - 71 LYS 72 ALA 73 THR 74 ALA 75 CYS - 76 THR 77 ASN 78 SER 79 SER 80 GLY - 81 CYS 82 PRO 83 GLY 84 HIS - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-04-29 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1EZG "A Chain A, Crystal Structure Of AntifreezeProtein From The Beetle, Tenebrio Molitor" 100.00 84 100 100 4e-50 - PDB 1L1I "A Chain A, Solution Structure Of TheTenebrio Molitor Antifreeze Protein" 100.00 84 100 100 4e-50 - GenBank AAB70750.1 "thermal hysteresis protein isoform YL-1(2-14) precursor [Tenebrio molitor]" 75.00 112 100 100 4e-50 - - stop_ - -save_ - - - ######################################## - # Molecular bond linkage definitions # - ######################################## - -save_crosslink_bond_definitions - _Saveframe_category crosslink_bonds - - - loop_ - _Bond_order - _Bond_type - _Atom_one_mol_system_component_name - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_atom_name - _Atom_two_mol_system_component_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_atom_name - - single disulfide "Thermal hysteresis protein isoform YL-1 (2-14)" 2 CYS SG "Thermal hysteresis protein isoform YL-1 (2-14)" 11 CYS SG - single disulfide "Thermal hysteresis protein isoform YL-1 (2-14)" 8 CYS SG "Thermal hysteresis protein isoform YL-1 (2-14)" 18 CYS SG - single disulfide "Thermal hysteresis protein isoform YL-1 (2-14)" 15 CYS SG "Thermal hysteresis protein isoform YL-1 (2-14)" 21 CYS SG - single disulfide "Thermal hysteresis protein isoform YL-1 (2-14)" 27 CYS SG "Thermal hysteresis protein isoform YL-1 (2-14)" 33 CYS SG - single disulfide "Thermal hysteresis protein isoform YL-1 (2-14)" 39 CYS SG "Thermal hysteresis protein isoform YL-1 (2-14)" 45 CYS SG - single disulfide "Thermal hysteresis protein isoform YL-1 (2-14)" 51 CYS SG "Thermal hysteresis protein isoform YL-1 (2-14)" 57 CYS SG - single disulfide "Thermal hysteresis protein isoform YL-1 (2-14)" 63 CYS SG "Thermal hysteresis protein isoform YL-1 (2-14)" 69 CYS SG - single disulfide "Thermal hysteresis protein isoform YL-1 (2-14)" 75 CYS SG "Thermal hysteresis protein isoform YL-1 (2-14)" 81 CYS SG - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $TmAFP "yellow mealworm beetle" 7067 Eukaryota Metazoa Tenebrio molitor - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $TmAFP 'recombinant technology' . . . . . - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $TmAFP 0.4 mM "[U-15N]" - H2O 90 % . - D2O 10 % . - - stop_ - -save_ - - -save_sample_2 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $TmAFP 1.0 mM . - H2O 90 % . - D2O 10 % . - - stop_ - -save_ - - -save_sample_3 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $TmAFP 1.0 mM . - D2O 100 % . - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_VNMR - _Saveframe_category software - - _Name VNMR - _Version 6.1B - - loop_ - _Task - - collection - - stop_ - -save_ - - -save_NMRPipe - _Saveframe_category software - - _Name NMRPipe - _Version sgi6 - - loop_ - _Task - - processing - - stop_ - -save_ - - -save_NMRView - _Saveframe_category software - - _Name NMRView - _Version 4.1.2 - - loop_ - _Task - - "data analysis" - - stop_ - -save_ - - -save_CNS - _Saveframe_category software - - _Name CNS - _Version 1.0 - - loop_ - _Task - - "structure solution" - - stop_ - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model Unity - _Field_strength 600 - -save_ - - -save_NMR_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model INOVA - _Field_strength 800 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -3D 15N-edited TOCSY -HNHA -HNHB -3D 15N-edited NOESY -2D TOCSY -2D NOESY -13C-HSQC -15N-HSQC -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_cond_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 5.5 0.1 n/a - temperature 303 0.1 K - 'ionic strength' 0 . mM - pressure 1 . atm - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 - DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329144 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_set_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_cond_1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name "Thermal hysteresis protein isoform YL-1 (2-14)" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 2 CYS HA H 4.92 0.03 1 - 2 3 THR N N 113.69 0.4 1 - 3 3 THR H H 7.80 0.03 1 - 4 3 THR HA H 5.29 0.03 1 - 5 3 THR HB H 4.13 0.03 1 - 6 3 THR HG2 H 1.15 0.03 1 - 7 4 GLY N N 111.49 0.4 1 - 8 4 GLY H H 8.14 0.03 1 - 9 4 GLY HA3 H 4.16 0.03 2 - 10 4 GLY HA2 H 4.00 0.03 2 - 11 5 GLY N N 102.76 0.4 1 - 12 5 GLY H H 7.71 0.03 1 - 13 5 GLY HA3 H 4.21 0.03 2 - 14 5 GLY HA2 H 4.01 0.03 2 - 15 6 ALA N N 120.53 0.4 1 - 16 6 ALA H H 8.31 0.03 1 - 17 6 ALA HA H 4.47 0.03 1 - 18 6 ALA HB H 1.44 0.03 1 - 19 7 ASP N N 114.69 0.4 1 - 20 7 ASP H H 8.12 0.03 1 - 21 7 ASP HA H 4.95 0.03 1 - 22 7 ASP HB3 H 2.92 0.03 2 - 23 7 ASP HB2 H 2.60 0.03 2 - 24 8 CYS N N 125.36 0.4 1 - 25 8 CYS H H 8.55 0.03 1 - 26 8 CYS HA H 5.19 0.03 1 - 27 8 CYS HB3 H 4.26 0.03 2 - 28 8 CYS HB2 H 3.32 0.03 2 - 29 9 THR N N 121.72 0.4 1 - 30 9 THR H H 8.85 0.03 1 - 31 9 THR HA H 4.67 0.03 1 - 32 9 THR HB H 3.64 0.03 1 - 33 9 THR HG2 H 1.18 0.03 1 - 34 10 SER N N 110.64 0.4 1 - 35 10 SER H H 8.20 0.03 1 - 36 10 SER HA H 4.22 0.03 1 - 37 10 SER HB3 H 4.05 0.03 2 - 38 10 SER HB2 H 3.97 0.03 2 - 39 11 CYS N N 120.25 0.4 1 - 40 11 CYS H H 7.91 0.03 1 - 41 11 CYS HA H 4.44 0.03 1 - 42 11 CYS HB3 H 3.71 0.03 2 - 43 11 CYS HB2 H 3.63 0.03 2 - 44 12 THR N N 120.73 0.4 1 - 45 12 THR H H 8.07 0.03 1 - 46 12 THR HA H 4.77 0.03 1 - 47 12 THR HB H 4.67 0.03 1 - 48 12 THR HG2 H 1.16 0.03 1 - 49 13 GLY N N 111.55 0.4 1 - 50 13 GLY H H 7.37 0.03 1 - 51 13 GLY HA3 H 4.63 0.03 2 - 52 13 GLY HA2 H 3.52 0.03 2 - 53 14 ALA N N 130.08 0.4 1 - 54 14 ALA H H 8.43 0.03 1 - 55 14 ALA HA H 4.82 0.03 1 - 56 14 ALA HB H 1.13 0.03 1 - 57 15 CYS N N 126.24 0.4 1 - 58 15 CYS H H 8.70 0.03 1 - 59 15 CYS HA H 5.34 0.03 1 - 60 15 CYS HB3 H 3.73 0.03 2 - 61 15 CYS HB2 H 3.64 0.03 2 - 62 16 THR N N 122.32 0.4 1 - 63 16 THR H H 9.23 0.03 1 - 64 16 THR HA H 5.27 0.03 1 - 65 16 THR HB H 3.96 0.03 1 - 66 16 THR HG2 H 1.13 0.03 1 - 67 17 GLY N N 114.38 0.4 1 - 68 17 GLY H H 8.25 0.03 1 - 69 17 GLY HA3 H 4.29 0.03 2 - 70 17 GLY HA2 H 3.89 0.03 2 - 71 18 CYS N N 118.08 0.4 1 - 72 18 CYS H H 8.18 0.03 1 - 73 18 CYS HA H 5.27 0.03 1 - 74 18 CYS HB3 H 3.39 0.03 2 - 75 18 CYS HB2 H 2.38 0.03 2 - 76 19 GLY N N 108.78 0.4 1 - 77 19 GLY H H 8.40 0.03 1 - 78 19 GLY HA3 H 4.28 0.03 2 - 79 19 GLY HA2 H 3.88 0.03 2 - 80 20 ASN N N 112.68 0.4 1 - 81 20 ASN H H 6.66 0.03 1 - 82 20 ASN HA H 4.87 0.03 1 - 83 20 ASN HB3 H 3.14 0.03 2 - 84 20 ASN HB2 H 3.06 0.03 2 - 85 20 ASN ND2 N 111.44 0.4 1 - 86 20 ASN HD21 H 7.44 0.03 2 - 87 20 ASN HD22 H 6.63 0.03 2 - 89 21 CYS H H 8.40 0.03 1 - 90 21 CYS HA H 5.21 0.03 1 - 91 21 CYS HB3 H 3.70 0.03 2 - 92 21 CYS HB2 H 3.38 0.03 2 - 93 22 PRO HA H 5.08 0.03 1 - 94 22 PRO HB3 H 2.73 0.03 2 - 95 22 PRO HB2 H 2.67 0.03 2 - 96 22 PRO HG3 H 2.68 0.03 2 - 97 22 PRO HG2 H 2.64 0.03 2 - 98 22 PRO HD3 H 3.73 0.03 2 - 99 22 PRO HD2 H 3.64 0.03 2 - 100 23 ASN N N 114.78 0.4 1 - 101 23 ASN H H 8.96 0.03 1 - 102 23 ASN HA H 5.03 0.03 1 - 103 23 ASN HB3 H 2.71 0.03 2 - 104 23 ASN HB2 H 2.43 0.03 2 - 105 23 ASN ND2 N 116.76 0.4 1 - 106 23 ASN HD21 H 8.13 0.03 2 - 107 23 ASN HD22 H 7.27 0.03 2 - 108 24 ALA N N 124.14 0.4 1 - 109 24 ALA H H 6.75 0.03 1 - 110 24 ALA HA H 4.02 0.03 1 - 111 24 ALA HB H 1.66 0.03 1 - 112 25 VAL N N 115.18 0.4 1 - 113 25 VAL H H 8.07 0.03 1 - 114 25 VAL HA H 4.34 0.03 1 - 115 25 VAL HB H 2.23 0.03 1 - 116 25 VAL HG2 H 1.07 0.03 1 - 117 25 VAL HG1 H 1.07 0.03 1 - 118 26 THR N N 112.98 0.4 1 - 119 26 THR H H 7.75 0.03 1 - 120 26 THR HA H 4.97 0.03 1 - 121 26 THR HB H 3.97 0.03 1 - 122 26 THR HG2 H 1.19 0.03 1 - 123 27 CYS N N 120.44 0.4 1 - 124 27 CYS H H 8.19 0.03 1 - 125 27 CYS HA H 5.21 0.03 1 - 126 27 CYS HB3 H 3.64 0.03 2 - 127 27 CYS HB2 H 3.44 0.03 2 - 128 28 THR N N 119.92 0.4 1 - 129 28 THR H H 8.49 0.03 1 - 130 28 THR HA H 5.19 0.03 1 - 131 28 THR HB H 3.97 0.03 1 - 132 28 THR HG2 H 1.12 0.03 1 - 133 29 ASN N N 128.51 0.4 1 - 134 29 ASN H H 9.18 0.03 1 - 135 29 ASN HA H 5.01 0.03 1 - 136 29 ASN HB3 H 3.10 0.03 2 - 137 29 ASN HB2 H 2.82 0.03 2 - 138 29 ASN ND2 N 111.78 0.4 1 - 139 29 ASN HD21 H 7.64 0.03 2 - 140 29 ASN HD22 H 6.78 0.03 2 - 141 30 SER N N 111.83 0.4 1 - 142 30 SER H H 8.24 0.03 1 - 143 30 SER HA H 5.49 0.03 1 - 144 30 SER HB3 H 4.49 0.03 2 - 145 30 SER HB2 H 3.23 0.03 2 - 146 31 GLN N N 116.43 0.4 1 - 147 31 GLN H H 7.53 0.03 1 - 148 31 GLN HA H 5.15 0.03 1 - 149 31 GLN HB3 H 1.89 0.03 2 - 150 31 GLN HB2 H 1.33 0.03 2 - 151 31 GLN HG3 H 2.18 0.03 1 - 152 31 GLN HG2 H 2.18 0.03 1 - 153 32 HIS N N 114.33 0.4 1 - 154 32 HIS H H 7.52 0.03 1 - 155 32 HIS HA H 4.72 0.03 1 - 156 32 HIS HB3 H 3.71 0.03 2 - 157 32 HIS HB2 H 3.58 0.03 2 - 158 33 CYS N N 119.29 0.4 1 - 159 33 CYS H H 7.80 0.03 1 - 160 33 CYS HA H 4.84 0.03 1 - 161 33 CYS HB3 H 3.84 0.03 2 - 162 33 CYS HB2 H 3.00 0.03 2 - 163 34 VAL N N 111.40 0.4 1 - 164 34 VAL H H 7.09 0.03 1 - 165 34 VAL HA H 4.32 0.03 1 - 166 34 VAL HB H 2.37 0.03 1 - 167 34 VAL HG2 H 1.03 0.03 1 - 168 34 VAL HG1 H 1.03 0.03 1 - 169 35 LYS N N 121.50 0.4 1 - 170 35 LYS H H 8.68 0.03 1 - 171 35 LYS HA H 4.39 0.03 1 - 172 35 LYS HB3 H 1.60 0.03 1 - 173 35 LYS HB2 H 1.60 0.03 1 - 174 35 LYS HG3 H 1.39 0.03 1 - 175 35 LYS HG2 H 1.39 0.03 1 - 176 35 LYS HD3 H 1.84 0.03 1 - 177 35 LYS HD2 H 1.84 0.03 1 - 178 35 LYS HE3 H 3.06 0.03 1 - 179 35 LYS HE2 H 3.06 0.03 1 - 180 36 ALA N N 124.66 0.4 1 - 181 36 ALA H H 6.92 0.03 1 - 182 36 ALA HA H 4.16 0.03 1 - 183 36 ALA HB H 1.31 0.03 1 - 184 37 ASN N N 116.64 0.4 1 - 185 37 ASN H H 9.44 0.03 1 - 186 37 ASN HA H 4.86 0.03 1 - 187 37 ASN HB3 H 3.02 0.03 2 - 188 37 ASN HB2 H 2.95 0.03 2 - 189 37 ASN ND2 N 113.28 0.4 1 - 190 37 ASN HD21 H 7.84 0.03 2 - 191 37 ASN HD22 H 7.02 0.03 2 - 192 38 THR N N 112.14 0.4 1 - 193 38 THR H H 7.26 0.03 1 - 194 38 THR HA H 5.03 0.03 1 - 195 38 THR HB H 3.95 0.03 1 - 196 38 THR HG2 H 1.18 0.03 1 - 197 39 CYS N N 122.36 0.4 1 - 198 39 CYS H H 8.19 0.03 1 - 199 39 CYS HA H 5.28 0.03 1 - 200 39 CYS HB3 H 3.67 0.03 2 - 201 39 CYS HB2 H 3.31 0.03 2 - 202 40 THR N N 119.22 0.4 1 - 203 40 THR H H 8.64 0.03 1 - 204 40 THR HA H 5.43 0.03 1 - 205 40 THR HB H 4.02 0.03 1 - 206 40 THR HG2 H 1.24 0.03 1 - 207 41 GLY N N 121.72 0.4 1 - 208 41 GLY H H 8.68 0.03 1 - 209 41 GLY HA3 H 4.67 0.03 2 - 210 41 GLY HA2 H 4.23 0.03 2 - 211 42 SER N N 112.49 0.4 1 - 212 42 SER H H 8.06 0.03 1 - 213 42 SER HA H 5.97 0.03 1 - 214 42 SER HB3 H 4.23 0.03 2 - 215 42 SER HB2 H 3.16 0.03 2 - 216 43 THR N N 108.88 0.4 1 - 217 43 THR H H 8.04 0.03 1 - 218 43 THR HA H 4.71 0.03 1 - 219 43 THR HB H 4.35 0.03 1 - 220 43 THR HG2 H 1.13 0.03 1 - 221 44 ASP N N 116.16 0.4 1 - 222 44 ASP H H 8.22 0.03 1 - 223 44 ASP HA H 4.03 0.03 1 - 224 44 ASP HB3 H 2.80 0.03 1 - 225 44 ASP HB2 H 2.80 0.03 1 - 226 45 CYS N N 117.91 0.4 1 - 227 45 CYS H H 7.52 0.03 1 - 228 45 CYS HA H 4.72 0.03 1 - 229 45 CYS HB3 H 3.55 0.03 2 - 230 45 CYS HB2 H 2.77 0.03 2 - 231 46 ASN N N 114.97 0.4 1 - 232 46 ASN H H 7.94 0.03 1 - 233 46 ASN HA H 4.22 0.03 1 - 234 46 ASN HB3 H 3.24 0.03 2 - 235 46 ASN HB2 H 2.55 0.03 2 - 236 47 THR N N 106.30 0.4 1 - 237 47 THR H H 9.13 0.03 1 - 238 47 THR HA H 4.52 0.03 1 - 239 47 THR HB H 4.92 0.03 1 - 240 47 THR HG2 H 1.22 0.03 1 - 241 48 ALA N N 127.41 0.4 1 - 242 48 ALA H H 6.80 0.03 1 - 243 48 ALA HA H 4.54 0.03 1 - 244 48 ALA HB H 1.25 0.03 1 - 245 49 GLN N N 117.91 0.4 1 - 246 49 GLN H H 8.94 0.03 1 - 247 49 GLN HA H 4.52 0.03 1 - 248 49 GLN HB3 H 2.26 0.03 1 - 249 49 GLN HB2 H 2.26 0.03 1 - 250 49 GLN HG3 H 2.60 0.03 1 - 251 49 GLN HG2 H 2.60 0.03 1 - 252 50 THR N N 112.02 0.4 1 - 253 50 THR H H 7.26 0.03 1 - 254 50 THR HA H 5.03 0.03 1 - 255 50 THR HB H 3.95 0.03 1 - 256 50 THR HG2 H 1.18 0.03 1 - 257 51 CYS N N 123.08 0.4 1 - 258 51 CYS H H 8.51 0.03 1 - 259 51 CYS HA H 5.13 0.03 1 - 260 51 CYS HB3 H 3.77 0.03 2 - 261 51 CYS HB2 H 3.18 0.03 2 - 262 52 THR N N 118.58 0.4 1 - 263 52 THR H H 8.56 0.03 1 - 264 52 THR HA H 5.02 0.03 1 - 265 52 THR HB H 4.04 0.03 1 - 266 52 THR HG2 H 1.25 0.03 1 - 267 53 ASN N N 129.97 0.4 1 - 268 53 ASN H H 9.30 0.03 1 - 269 53 ASN HA H 5.29 0.03 1 - 270 53 ASN HB3 H 3.16 0.03 2 - 271 53 ASN HB2 H 2.75 0.03 2 - 272 53 ASN ND2 N 110.78 0.4 1 - 273 53 ASN HD21 H 7.79 0.03 2 - 274 53 ASN HD22 H 6.82 0.03 2 - 275 54 SER N N 110.89 0.4 1 - 276 54 SER H H 8.39 0.03 1 - 277 54 SER HA H 5.72 0.03 1 - 278 54 SER HB3 H 4.01 0.03 2 - 279 54 SER HB2 H 3.13 0.03 2 - 280 55 LYS N N 117.67 0.4 1 - 281 55 LYS H H 7.96 0.03 1 - 282 55 LYS HA H 5.16 0.03 1 - 283 55 LYS HB3 H 1.63 0.03 1 - 284 55 LYS HB2 H 1.63 0.03 1 - 285 55 LYS HG3 H 1.47 0.03 2 - 286 55 LYS HG2 H 1.32 0.03 2 - 287 55 LYS HD3 H 1.75 0.03 1 - 288 55 LYS HD2 H 1.75 0.03 1 - 289 55 LYS HE3 H 2.90 0.03 1 - 290 55 LYS HE2 H 2.90 0.03 1 - 291 56 ASP N N 118.50 0.4 1 - 292 56 ASP H H 8.22 0.03 1 - 293 56 ASP HA H 3.68 0.03 1 - 294 56 ASP HB3 H 2.35 0.03 2 - 295 56 ASP HB2 H 1.82 0.03 2 - 296 57 CYS N N 119.33 0.4 1 - 297 57 CYS H H 7.37 0.03 1 - 298 57 CYS HA H 4.79 0.03 1 - 299 57 CYS HB3 H 3.93 0.03 2 - 300 57 CYS HB2 H 2.78 0.03 2 - 301 58 PHE N N 115.83 0.4 1 - 302 58 PHE H H 6.54 0.03 1 - 303 58 PHE HA H 4.67 0.03 1 - 304 58 PHE HB3 H 3.68 0.03 2 - 305 58 PHE HB2 H 3.27 0.03 2 - 306 58 PHE HD1 H 7.29 0.03 1 - 307 58 PHE HE1 H 7.39 0.03 1 - 308 58 PHE HZ H 7.31 0.03 1 - 309 58 PHE HE2 H 7.39 0.03 1 - 310 58 PHE HD2 H 7.29 0.03 1 - 311 59 GLU N N 112.87 0.4 1 - 312 59 GLU H H 8.68 0.03 1 - 313 59 GLU HA H 4.54 0.03 1 - 314 59 GLU HB3 H 2.31 0.03 2 - 315 59 GLU HB2 H 1.50 0.03 2 - 316 59 GLU HG3 H 2.49 0.03 1 - 317 59 GLU HG2 H 2.49 0.03 1 - 318 60 ALA N N 124.86 0.4 1 - 319 60 ALA H H 6.96 0.03 1 - 320 60 ALA HA H 4.41 0.03 1 - 321 60 ALA HB H 1.28 0.03 1 - 322 61 ASN N N 116.60 0.4 1 - 323 61 ASN H H 8.76 0.03 1 - 324 61 ASN HA H 4.97 0.03 1 - 325 61 ASN HB3 H 2.99 0.03 1 - 326 61 ASN HB2 H 2.99 0.03 1 - 327 61 ASN ND2 N 115.05 0.4 1 - 328 61 ASN HD21 H 7.89 0.03 2 - 329 61 ASN HD22 H 7.10 0.03 2 - 330 62 THR N N 114.84 0.4 1 - 331 62 THR H H 7.51 0.03 1 - 332 62 THR HA H 5.39 0.03 1 - 333 62 THR HB H 4.03 0.03 1 - 334 62 THR HG2 H 1.24 0.03 1 - 335 63 CYS N N 124.16 0.4 1 - 336 63 CYS H H 9.13 0.03 1 - 337 63 CYS HA H 5.38 0.03 1 - 338 63 CYS HB3 H 3.32 0.03 2 - 339 63 CYS HB2 H 3.21 0.03 2 - 340 64 THR N N 117.74 0.4 1 - 341 64 THR H H 8.45 0.03 1 - 342 64 THR HA H 5.17 0.03 1 - 343 64 THR HB H 3.97 0.03 1 - 344 64 THR HG2 H 1.23 0.03 1 - 345 65 ASP N N 131.96 0.4 1 - 346 65 ASP H H 8.89 0.03 1 - 347 65 ASP HA H 5.06 0.03 1 - 348 65 ASP HB3 H 3.15 0.03 2 - 349 65 ASP HB2 H 2.68 0.03 2 - 350 66 SER N N 111.89 0.4 1 - 351 66 SER H H 8.54 0.03 1 - 352 66 SER HA H 5.89 0.03 1 - 353 66 SER HB3 H 4.07 0.03 2 - 354 66 SER HB2 H 3.23 0.03 2 - 355 67 THR N N 108.46 0.4 1 - 356 67 THR H H 7.96 0.03 1 - 357 67 THR HA H 5.25 0.03 1 - 358 67 THR HB H 4.08 0.03 1 - 359 67 THR HG2 H 1.14 0.03 1 - 360 68 ASN N N 117.40 0.4 1 - 361 68 ASN H H 7.92 0.03 1 - 362 68 ASN HA H 3.63 0.03 1 - 363 68 ASN HB3 H 2.64 0.03 2 - 364 68 ASN HB2 H 2.53 0.03 2 - 365 69 CYS N N 116.19 0.4 1 - 366 69 CYS H H 8.16 0.03 1 - 367 69 CYS HA H 4.78 0.03 1 - 368 69 CYS HB3 H 3.65 0.03 2 - 369 69 CYS HB2 H 3.01 0.03 2 - 370 70 TYR N N 114.13 0.4 1 - 371 70 TYR H H 6.60 0.03 1 - 372 70 TYR HA H 4.83 0.03 1 - 373 70 TYR HB3 H 3.29 0.03 2 - 374 70 TYR HB2 H 3.00 0.03 2 - 375 70 TYR HD1 H 7.18 0.03 1 - 376 70 TYR HE1 H 6.50 0.03 1 - 377 70 TYR HE2 H 6.50 0.03 1 - 378 70 TYR HD2 H 7.18 0.03 1 - 379 71 LYS N N 117.31 0.4 1 - 380 71 LYS H H 9.62 0.03 1 - 381 71 LYS HA H 4.58 0.03 1 - 382 71 LYS HB3 H 1.97 0.03 2 - 383 71 LYS HB2 H 1.43 0.03 2 - 384 71 LYS HG3 H 1.63 0.03 1 - 385 71 LYS HG2 H 1.63 0.03 1 - 386 71 LYS HD3 H 1.73 0.03 1 - 387 71 LYS HD2 H 1.73 0.03 1 - 388 71 LYS HE3 H 3.05 0.03 1 - 389 71 LYS HE2 H 3.05 0.03 1 - 390 72 ALA N N 125.45 0.4 1 - 391 72 ALA H H 7.25 0.03 1 - 392 72 ALA HA H 4.34 0.03 1 - 393 72 ALA HB H 1.40 0.03 1 - 394 73 THR N N 114.09 0.4 1 - 395 73 THR H H 8.14 0.03 1 - 396 73 THR HA H 5.14 0.03 1 - 397 73 THR HB H 4.29 0.03 1 - 398 73 THR HG2 H 1.34 0.03 1 - 399 74 ALA N N 126.46 0.4 1 - 400 74 ALA H H 7.70 0.03 1 - 401 74 ALA HA H 4.72 0.03 1 - 402 74 ALA HB H 1.46 0.03 1 - 403 75 CYS N N 125.68 0.4 1 - 404 75 CYS H H 8.81 0.03 1 - 405 75 CYS HA H 5.09 0.03 1 - 406 75 CYS HB3 H 3.57 0.03 2 - 407 75 CYS HB2 H 2.65 0.03 2 - 408 76 THR N N 122.18 0.4 1 - 409 76 THR H H 8.79 0.03 1 - 410 76 THR HA H 4.60 0.03 1 - 411 76 THR HB H 4.14 0.03 1 - 412 76 THR HG2 H 1.32 0.03 1 - 413 77 ASN N N 122.65 0.4 1 - 414 77 ASN H H 7.85 0.03 1 - 415 77 ASN HA H 4.52 0.03 1 - 416 77 ASN HB3 H 3.33 0.03 2 - 417 77 ASN HB2 H 3.12 0.03 2 - 418 78 SER N N 109.63 0.4 1 - 419 78 SER H H 7.79 0.03 1 - 420 78 SER HA H 5.68 0.03 1 - 421 78 SER HB3 H 3.89 0.03 2 - 422 78 SER HB2 H 3.55 0.03 2 - 423 79 SER N N 116.71 0.4 1 - 424 79 SER H H 8.19 0.03 1 - 425 79 SER HA H 4.83 0.03 1 - 426 79 SER HB3 H 4.19 0.03 2 - 427 79 SER HB2 H 3.97 0.03 2 - 428 80 GLY N N 108.05 0.4 1 - 429 80 GLY H H 8.79 0.03 1 - 430 80 GLY HA3 H 3.87 0.03 2 - 431 80 GLY HA2 H 3.77 0.03 2 - 433 81 CYS H H 7.94 0.03 1 - 434 81 CYS HA H 4.97 0.03 1 - 435 81 CYS HB3 H 3.58 0.03 2 - 436 81 CYS HB2 H 2.96 0.03 2 - 437 82 PRO HA H 4.48 0.03 1 - 438 82 PRO HB3 H 2.28 0.03 2 - 439 82 PRO HB2 H 1.96 0.03 2 - 440 82 PRO HG3 H 1.88 0.03 1 - 441 82 PRO HG2 H 1.88 0.03 1 - 442 82 PRO HD3 H 3.95 0.03 2 - 443 82 PRO HD2 H 3.86 0.03 2 - 445 83 GLY H H 8.59 0.03 1 - 446 83 GLY HA3 H 3.93 0.03 1 - 447 83 GLY HA2 H 3.93 0.03 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr5324.str.corr b/train_model/shifts/bmr5324.str.corr deleted file mode 100644 index af02a00..0000000 --- a/train_model/shifts/bmr5324.str.corr +++ /dev/null @@ -1,2038 +0,0 @@ -data_5324 - -#Corrected using PDB structure: 2AAOB -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -#156 Y HA 5.26 3.08 -# -#After reference correction, the following residues still -#have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -#115 D CA 52.31 57.88 -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 12 K CB 38.25 31.85 -# 97 N CB 32.03 41.24 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#0.01 2.89 3.38 N/A -0.32 -0.06 -# -#bmr5324.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr5324.str file): -#HA CA CB CO N HN -#N/A +3.14 +3.14 N/A -0.32 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 +/-0.19 +/-0.16 N/A +/-0.27 +/-0.05 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.725 0.946 0.992 N/A 0.864 0.764 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.156 1.052 0.808 N/A 1.475 0.299 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Letters to the Editor: 1H, 15N and 13C assignments of the regulatory domains of -a calcium-dependent protein kinase (CDPK) -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Christodoulou John . . - 2 Hu Haitao . . - 3 Chung John . . - 4 Rance Mark . . - 5 Harper Jeffrey F . - 6 Chazin Walter J . - - stop_ - - _BMRB_accession_number 5324 - _BMRB_flat_file_name bmr5324.str - _Entry_type new - _Submission_date 2002-03-17 - _Accession_date 2002-03-18 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 847 - '15N chemical shifts' 160 - '13C chemical shifts' 452 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Letters to the Editor: 1H, 15N and 13C assignments of the regulatory domains of -a calcium-dependent protein kinase (CDPK) -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code . - _PubMed_ID . - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Christodoulou John . . - 2 Hu Haitao . . - 3 Chung John . . - 4 Rance Mark . . - 5 Harper Jeffrey F . - 6 Chazin Walter J . - - stop_ - - _Journal_abbreviation "J. Biomol. NMR" - _Journal_volume 23 - _Journal_issue 3 - _Page_first 249 - _Page_last 250 - _Year 2002 - - loop_ - _Keyword - - "calcium-dependent protein kinase" - "NMR assignments" - "calcium-binding proteins" - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_CDPK - _Saveframe_category molecular_system - - _Mol_system_name "Calcium-Dependent Protein Kinase regulatory domains" - _Abbreviation_common CDPK - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - "CDPK(428-594)" $J-CaM-LD - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'all free' - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_J-CaM-LD - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common CDPK(428-594) - _Name_variant . - _Abbreviation_common J-CaM-LD - _Mol_thiol_state 'all free' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 170 - _Mol_residue_sequence -; -GSHMKQFSAMNKFKKMALRV -IAESLSEEEIAGLKEMFNMI -DADKSGQITFEELKAGLKRV -GANLKESEILDLMQAADVDN -SGTIDYKEFIAATLHLNKIE -REDHLFAAFTYFDKDGSGYI -TPDELQQACEEFGVEDVRIE -ELMRDVDQDNDGRIDYNEFV -AMMQKGSITG -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 GLY 2 SER 3 HIS 4 MET 5 LYS - 6 GLN 7 PHE 8 SER 9 ALA 10 MET - 11 ASN 12 LYS 13 PHE 14 LYS 15 LYS - 16 MET 17 ALA 18 LEU 19 ARG 20 VAL - 21 ILE 22 ALA 23 GLU 24 SER 25 LEU - 26 SER 27 GLU 28 GLU 29 GLU 30 ILE - 31 ALA 32 GLY 33 LEU 34 LYS 35 GLU - 36 MET 37 PHE 38 ASN 39 MET 40 ILE - 41 ASP 42 ALA 43 ASP 44 LYS 45 SER - 46 GLY 47 GLN 48 ILE 49 THR 50 PHE - 51 GLU 52 GLU 53 LEU 54 LYS 55 ALA - 56 GLY 57 LEU 58 LYS 59 ARG 60 VAL - 61 GLY 62 ALA 63 ASN 64 LEU 65 LYS - 66 GLU 67 SER 68 GLU 69 ILE 70 LEU - 71 ASP 72 LEU 73 MET 74 GLN 75 ALA - 76 ALA 77 ASP 78 VAL 79 ASP 80 ASN - 81 SER 82 GLY 83 THR 84 ILE 85 ASP - 86 TYR 87 LYS 88 GLU 89 PHE 90 ILE - 91 ALA 92 ALA 93 THR 94 LEU 95 HIS - 96 LEU 97 ASN 98 LYS 99 ILE 100 GLU - 101 ARG 102 GLU 103 ASP 104 HIS 105 LEU - 106 PHE 107 ALA 108 ALA 109 PHE 110 THR - 111 TYR 112 PHE 113 ASP 114 LYS 115 ASP - 116 GLY 117 SER 118 GLY 119 TYR 120 ILE - 121 THR 122 PRO 123 ASP 124 GLU 125 LEU - 126 GLN 127 GLN 128 ALA 129 CYS 130 GLU - 131 GLU 132 PHE 133 GLY 134 VAL 135 GLU - 136 ASP 137 VAL 138 ARG 139 ILE 140 GLU - 141 GLU 142 LEU 143 MET 144 ARG 145 ASP - 146 VAL 147 ASP 148 GLN 149 ASP 150 ASN - 151 ASP 152 GLY 153 ARG 154 ILE 155 ASP - 156 TYR 157 ASN 158 GLU 159 PHE 160 VAL - 161 ALA 162 MET 163 MET 164 GLN 165 LYS - 166 GLY 167 SER 168 ILE 169 THR 170 GLY - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-04-29 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - DBJ BAB08991.1 "calcium-dependent protein kinase[Arabidopsis thaliana]" 27.87 610 99 99 4e-90 - DBJ BAC43300.1 "putative calcium-dependent proteinkinase [Arabidopsis thaliana]" 27.87 610 99 99 4e-90 - GenBank AAA32761.1 "calcium-dependent protein kinase" 27.87 610 99 99 4e-90 - GenBank AAO64867.1 "At5g04870 [Arabidopsis thaliana]" 27.87 610 99 99 4e-90 - PIR A49082 "calcium-dependent protein kinase (EC 2.7.1.-)AK1 - Arabidopsis thaliana" 27.87 610 99 99 4e-90 - REF NP_196107.1 "calcium-dependent protein kinaseisoform AK1 (AK1) [Arabidopsis thaliana]" 27.87 610 99 99 4e-90 - SWISS-PROT Q06850 "CDP1_ARATH Calcium-dependent protein kinase,isoform AK1 (CDPK)" 27.87 610 99 99 4e-90 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $J-CaM-LD "Thale cress" 3702 Eukaryota Viridiplantae Arabidopsis thaliana - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $J-CaM-LD 'recombinant technology' . . . . . - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Concentration_min_value - _Concentration_max_value - _Isotopic_labeling - - $J-CaM-LD . mM 0.5 1.0 . - - stop_ - -save_ - - -save_sample_2 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Concentration_min_value - _Concentration_max_value - _Isotopic_labeling - - $J-CaM-LD . mM 0.5 1.0 "[U-15N]" - - stop_ - -save_ - - -save_sample_3 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Concentration_min_value - _Concentration_max_value - _Isotopic_labeling - - $J-CaM-LD . mM 0.5 1.0 "[U-13C; U-15N]" - - stop_ - -save_ - - -save_sample_4 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Concentration_min_value - _Concentration_max_value - _Isotopic_labeling - - $J-CaM-LD . mM 0.5 1.0 "[U-13C; U-15N; U-2H]" - - stop_ - -save_ - - -save_sample_5 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Concentration_min_value - _Concentration_max_value - _Isotopic_labeling - - $J-CaM-LD . mM 0.5 1.0 "[U-15N]-Lys" - - stop_ - -save_ - - -save_sample_6 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Concentration_min_value - _Concentration_max_value - _Isotopic_labeling - - $J-CaM-LD . mM 0.5 1.0 "[U-13C]; [U-15N]-Lys" - - stop_ - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DRX - _Field_strength 600 - -save_ - - -save_NMR_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model AVANCE - _Field_strength 800 - -save_ - - -save_NMR_spectrometer_3 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model Inova - _Field_strength 600 - -save_ - - -save_NMR_spectrometer_4 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model Inova - _Field_strength 800 - -save_ - - -####################### -# Sample conditions # -####################### - -save_Ex-cond_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 7.0 0.1 n/a - temperature 310 1 K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 - DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 - DSS P 31 'methyl protons' ppm 0.0 . indirect . . . 0.404808636 - DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 - DSS H 2 'methyl protons' ppm 0.0 . indirect . . . 0.153506088 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_CDPK_C - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $Ex-cond_1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name "CDPK(428-594)" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 3 HIS CB C 30.34 0.05 1 - 2 3 HIS HA H 4.25 0.02 1 - 3 3 HIS HB2 H 3.07 0.02 2 - 4 3 HIS HB3 H 3.11 0.02 2 - 5 3 HIS HD2 H 7.06 0.02 1 - 8 4 MET HA H 4.72 0.02 1 - 9 4 MET HB2 H 2.97 0.02 2 - 10 4 MET HB3 H 2.67 0.02 2 - 13 5 LYS H H 8.11 0.02 1 - 14 5 LYS HA H 4.16 0.02 1 - 15 5 LYS HB2 H 1.75 0.02 1 - 16 5 LYS HB3 H 1.75 0.02 1 - 17 5 LYS HG2 H 1.34 0.02 1 - 18 5 LYS HG3 H 1.34 0.02 1 - 19 5 LYS HE2 H 2.91 0.02 2 - 21 6 GLN HE21 H 7.31 0.02 1 - 22 6 GLN HE22 H 6.80 0.02 1 - 23 6 GLN NE2 N 110.45 0.05 1 - 24 11 ASN CA C 55.60 0.05 1 - 25 11 ASN CB C 38.23 0.05 1 - 26 11 ASN HA H 4.50 0.02 1 - 27 11 ASN HB2 H 2.82 0.02 2 - 28 11 ASN HB3 H 2.91 0.02 2 - 29 12 LYS CA C 58.07 0.05 1 - 30 12 LYS CB C 38.00 0.05 1 - 31 12 LYS H H 8.25 0.02 1 - 32 12 LYS HA H 4.41 0.02 1 - 33 12 LYS HB2 H 2.43 0.02 2 - 34 12 LYS HB3 H 1.38 0.02 2 - 35 12 LYS N N 120.30 0.05 1 - 36 13 PHE CA C 58.02 0.05 1 - 37 13 PHE CB C 38.59 0.05 1 - 38 13 PHE CD1 C 132.09 0.05 1 - 39 13 PHE CE1 C 131.02 0.05 1 - 40 13 PHE CZ C 134.99 0.05 1 - 41 13 PHE CE2 C 131.02 0.05 1 - 42 13 PHE CD2 C 132.09 0.05 1 - 43 13 PHE HA H 4.71 0.02 1 - 44 13 PHE HB2 H 3.35 0.02 2 - 45 13 PHE HB3 H 3.03 0.02 2 - 46 13 PHE HD1 H 7.19 0.02 1 - 47 13 PHE HE1 H 6.44 0.02 1 - 48 13 PHE HZ H 6.91 0.02 1 - 49 13 PHE HE2 H 6.44 0.02 1 - 50 13 PHE HD2 H 7.19 0.02 1 - 51 14 LYS CA C 60.30 0.05 1 - 53 14 LYS H H 8.44 0.02 1 - 54 14 LYS HA H 3.57 0.02 1 - 55 14 LYS HB2 H 1.86 0.02 2 - 56 14 LYS HB3 H 1.74 0.02 2 - 57 14 LYS HG2 H 1.48 0.02 2 - 58 14 LYS HG3 H 1.21 0.02 2 - 59 14 LYS HD2 H 1.04 0.02 1 - 60 14 LYS HD3 H 1.04 0.02 1 - 61 14 LYS N N 119.90 0.05 1 - 62 15 LYS CA C 60.15 0.05 1 - 63 15 LYS CB C 31.94 0.05 1 - 64 15 LYS CD C 28.87 0.05 1 - 65 15 LYS H H 7.85 0.02 1 - 66 15 LYS HA H 3.83 0.02 1 - 67 15 LYS HB2 H 1.94 0.02 2 - 68 15 LYS HB3 H 1.61 0.02 2 - 69 15 LYS HG2 H 1.42 0.02 1 - 70 15 LYS HG3 H 1.42 0.02 1 - 71 15 LYS HD2 H 1.93 0.02 1 - 72 15 LYS HD3 H 1.93 0.02 1 - 73 15 LYS N N 116.18 0.05 1 - 74 16 MET CA C 59.47 0.05 1 - 75 16 MET H H 7.60 0.02 1 - 76 16 MET HA H 3.77 0.02 1 - 77 16 MET N N 118.66 0.05 1 - 78 17 ALA CA C 55.40 0.05 1 - 79 17 ALA CB C 18.41 0.05 1 - 80 17 ALA H H 8.25 0.02 1 - 81 17 ALA HA H 4.13 0.02 1 - 82 17 ALA HB H 1.43 0.02 1 - 83 17 ALA N N 120.25 0.05 1 - 84 18 LEU CA C 57.66 0.05 1 - 85 18 LEU CB C 40.30 0.05 1 - 86 18 LEU CD1 C 24.89 0.05 1 - 87 18 LEU CD2 C 22.71 0.05 1 - 88 18 LEU H H 8.40 0.02 1 - 89 18 LEU HA H 3.89 0.02 1 - 90 18 LEU HB2 H 1.85 0.02 2 - 91 18 LEU HB3 H 1.33 0.02 2 - 92 18 LEU HD1 H 0.66 0.02 2 - 93 18 LEU HD2 H 0.59 0.02 2 - 94 18 LEU N N 115.93 0.05 1 - 95 19 ARG CA C 59.12 0.05 1 - 96 19 ARG CB C 28.52 0.05 1 - 97 19 ARG CG C 26.71 0.05 1 - 98 19 ARG CD C 43.23 0.05 1 - 99 19 ARG H H 7.48 0.02 1 - 100 19 ARG HA H 3.94 0.02 1 - 101 19 ARG HB2 H 2.06 0.02 2 - 102 19 ARG HB3 H 1.91 0.02 2 - 103 19 ARG HG2 H 1.51 0.02 2 - 104 19 ARG HG3 H 1.74 0.02 2 - 105 19 ARG HD2 H 2.85 0.02 2 - 106 19 ARG HD3 H 3.14 0.02 2 - 107 19 ARG N N 119.81 0.05 1 - 108 20 VAL CA C 65.76 0.05 1 - 109 20 VAL CB C 30.97 0.05 1 - 110 20 VAL H H 7.46 0.02 1 - 111 20 VAL HA H 3.39 0.02 1 - 112 20 VAL HB H 2.09 0.02 1 - 113 20 VAL HG1 H 0.51 0.02 2 - 114 20 VAL HG2 H 0.51 0.02 2 - 115 20 VAL N N 118.65 0.05 1 - 116 21 ILE CA C 65.33 0.05 1 - 117 21 ILE CB C 37.08 0.05 1 - 118 21 ILE CG1 C 29.53 0.05 1 - 119 21 ILE CG2 C 17.02 0.05 1 - 120 21 ILE CD1 C 13.73 0.05 1 - 121 21 ILE H H 8.06 0.02 1 - 122 21 ILE HA H 3.47 0.02 1 - 123 21 ILE HB H 1.95 0.02 1 - 124 21 ILE HG12 H 1.74 0.02 1 - 125 21 ILE HG13 H 1.74 0.02 1 - 126 21 ILE HG2 H 0.75 0.02 1 - 127 21 ILE HD1 H 0.54 0.02 1 - 128 21 ILE N N 120.10 0.05 1 - 129 22 ALA CA C 55.07 0.05 1 - 130 22 ALA CB C 17.55 0.05 1 - 131 22 ALA H H 8.21 0.02 1 - 132 22 ALA HA H 3.72 0.02 1 - 133 22 ALA HB H 1.40 0.02 1 - 134 22 ALA N N 120.78 0.05 1 - 135 23 GLU CA C 57.37 0.05 1 - 136 23 GLU CB C 28.79 0.05 1 - 137 23 GLU CG C 36.32 0.05 1 - 138 23 GLU H H 7.57 0.02 1 - 139 23 GLU HA H 4.14 0.02 1 - 140 23 GLU HB2 H 2.18 0.02 2 - 141 23 GLU HB3 H 1.95 0.02 2 - 142 23 GLU HG2 H 2.46 0.02 2 - 143 23 GLU HG3 H 2.30 0.02 2 - 144 23 GLU N N 113.58 0.05 1 - 145 24 SER CA C 58.60 0.05 1 - 146 24 SER CB C 64.10 0.05 1 - 147 24 SER H H 7.75 0.02 1 - 148 24 SER HA H 4.52 0.02 1 - 149 24 SER HB2 H 3.94 0.02 1 - 150 24 SER HB3 H 3.94 0.02 1 - 151 24 SER N N 114.06 0.05 1 - 152 25 LEU CA C 55.06 0.05 1 - 153 25 LEU CB C 41.81 0.05 1 - 154 25 LEU CD1 C 26.11 0.05 1 - 155 25 LEU CD2 C 22.13 0.05 1 - 156 25 LEU H H 6.95 0.02 1 - 157 25 LEU HA H 4.24 0.02 1 - 158 25 LEU HB2 H 1.74 0.02 2 - 159 25 LEU HB3 H 1.41 0.02 2 - 160 25 LEU HG H 1.95 0.02 1 - 161 25 LEU HD1 H 0.70 0.02 2 - 162 25 LEU HD2 H 0.49 0.02 2 - 163 25 LEU N N 120.78 0.05 1 - 164 26 SER CA C 57.55 0.05 1 - 165 26 SER CB C 65.31 0.05 1 - 166 26 SER H H 9.09 0.02 1 - 167 26 SER HA H 4.42 0.02 1 - 168 26 SER HB2 H 4.15 0.02 1 - 169 26 SER HB3 H 4.15 0.02 1 - 170 26 SER N N 117.67 0.05 1 - 171 27 GLU CA C 59.71 0.05 1 - 172 27 GLU CB C 28.73 0.05 1 - 173 27 GLU CG C 36.34 0.05 1 - 174 27 GLU H H 8.87 0.02 1 - 175 27 GLU HA H 4.01 0.02 1 - 176 27 GLU HB2 H 2.08 0.02 2 - 177 27 GLU HB3 H 2.41 0.02 2 - 178 27 GLU HG2 H 2.35 0.02 2 - 179 27 GLU HG3 H 2.41 0.02 2 - 180 27 GLU N N 120.17 0.05 1 - 181 28 GLU CA C 59.30 0.05 1 - 183 28 GLU CG C 36.43 0.05 1 - 184 28 GLU H H 8.70 0.02 1 - 185 28 GLU HA H 4.15 0.02 1 - 186 28 GLU HB2 H 2.05 0.02 1 - 187 28 GLU HB3 H 2.05 0.02 1 - 188 28 GLU HG2 H 2.37 0.02 1 - 189 28 GLU HG3 H 2.37 0.02 1 - 191 29 GLU CA C 58.76 0.05 1 - 192 29 GLU CB C 29.87 0.05 1 - 193 29 GLU H H 7.81 0.02 1 - 194 29 GLU HA H 4.11 0.02 1 - 195 29 GLU HB2 H 2.45 0.02 2 - 196 29 GLU HB3 H 2.33 0.02 2 - 197 29 GLU HG2 H 2.00 0.02 1 - 198 29 GLU HG3 H 2.00 0.02 1 - 199 29 GLU N N 120.43 0.05 1 - 200 30 ILE CA C 63.43 0.05 1 - 201 30 ILE CG1 C 28.59 0.05 1 - 202 30 ILE CG2 C 17.46 0.05 1 - 203 30 ILE CD1 C 12.60 0.05 1 - 204 30 ILE HA H 3.90 0.02 1 - 205 30 ILE HB H 1.65 0.02 1 - 206 30 ILE HG12 H 0.99 0.02 1 - 207 30 ILE HG13 H 0.99 0.02 1 - 208 31 ALA CA C 55.30 0.05 1 - 209 31 ALA CB C 17.10 0.05 1 - 210 31 ALA H H 8.06 0.02 1 - 211 31 ALA HA H 4.12 0.02 1 - 212 31 ALA HB H 1.53 0.02 1 - 213 31 ALA N N 122.68 0.05 1 - 214 32 GLY CA C 46.72 0.05 1 - 215 32 GLY H H 8.04 0.02 1 - 216 32 GLY HA2 H 4.03 0.02 1 - 217 32 GLY HA3 H 4.03 0.02 1 - 218 32 GLY N N 105.02 0.05 1 - 219 33 LEU CA C 57.91 0.05 1 - 220 33 LEU CB C 41.25 0.05 1 - 221 33 LEU CD1 C 26.13 0.05 1 - 222 33 LEU CD2 C 23.49 0.05 1 - 223 33 LEU H H 7.98 0.02 1 - 224 33 LEU HA H 4.40 0.02 1 - 225 33 LEU HB2 H 1.64 0.02 2 - 226 33 LEU HB3 H 2.19 0.02 2 - 227 33 LEU HG H 1.88 0.02 1 - 228 33 LEU HD1 H 0.91 0.02 1 - 229 33 LEU HD2 H 0.91 0.02 1 - 230 33 LEU N N 123.44 0.05 1 - 231 34 LYS CA C 59.88 0.05 1 - 232 34 LYS CB C 31.16 0.05 1 - 233 34 LYS CG C 25.14 0.05 1 - 234 34 LYS CD C 28.92 0.05 1 - 235 34 LYS CE C 41.38 0.05 1 - 236 34 LYS H H 8.71 0.02 1 - 237 34 LYS HA H 4.02 0.02 1 - 238 34 LYS HB2 H 1.92 0.02 1 - 239 34 LYS HB3 H 1.92 0.02 1 - 240 34 LYS HG2 H 1.26 0.02 1 - 241 34 LYS HG3 H 1.26 0.02 1 - 242 34 LYS HD2 H 1.45 0.02 1 - 243 34 LYS HD3 H 1.45 0.02 1 - 244 34 LYS HE2 H 2.67 0.02 1 - 245 34 LYS HE3 H 2.67 0.02 1 - 246 34 LYS N N 120.80 0.05 1 - 247 35 GLU CA C 59.21 0.05 1 - 248 35 GLU CB C 28.64 0.05 1 - 249 35 GLU CG C 36.04 0.05 1 - 250 35 GLU H H 7.87 0.02 1 - 251 35 GLU HA H 4.12 0.02 1 - 252 35 GLU HB2 H 2.17 0.02 2 - 253 35 GLU HB3 H 2.36 0.02 2 - 254 35 GLU HG2 H 2.35 0.02 1 - 255 35 GLU HG3 H 2.35 0.02 1 - 256 35 GLU N N 117.87 0.05 1 - 257 36 MET CA C 59.13 0.05 1 - 258 36 MET CB C 32.90 0.05 1 - 259 36 MET H H 7.85 0.02 1 - 260 36 MET HA H 4.13 0.02 1 - 261 36 MET HB2 H 2.28 0.02 2 - 262 36 MET HB3 H 2.51 0.02 2 - 263 36 MET N N 119.12 0.05 1 - 264 37 PHE CA C 61.79 0.05 1 - 265 37 PHE CB C 38.34 0.05 1 - 266 37 PHE CD1 C 132.88 0.05 1 - 267 37 PHE CD2 C 132.88 0.05 1 - 268 37 PHE H H 8.67 0.02 1 - 269 37 PHE HB2 H 3.14 0.02 2 - 270 37 PHE HB3 H 2.79 0.02 2 - 271 37 PHE HD1 H 6.78 0.02 1 - 272 37 PHE HE1 H 7.10 0.02 1 - 273 37 PHE HZ H 7.16 0.02 1 - 274 37 PHE HE2 H 7.10 0.02 1 - 275 37 PHE HD2 H 6.78 0.02 1 - 276 37 PHE N N 119.92 0.05 1 - 277 38 ASN CA C 55.33 0.05 1 - 278 38 ASN CB C 37.74 0.05 1 - 279 38 ASN H H 8.24 0.02 1 - 280 38 ASN HA H 4.22 0.02 1 - 281 38 ASN HB2 H 2.87 0.02 2 - 282 38 ASN HB3 H 2.73 0.02 2 - 283 38 ASN HD21 H 7.50 0.02 1 - 284 38 ASN HD22 H 6.73 0.02 1 - 285 38 ASN N N 115.01 0.05 1 - 286 38 ASN ND2 N 110.91 0.05 1 - 287 39 MET CA C 57.82 0.05 1 - 288 39 MET CB C 31.75 0.05 1 - 289 39 MET H H 7.62 0.02 1 - 290 39 MET HB2 H 2.45 0.02 2 - 291 39 MET HB3 H 2.67 0.02 2 - 292 39 MET HE H 2.19 0.02 1 - 293 39 MET N N 117.41 0.05 1 - 294 40 ILE CA C 63.67 0.05 1 - 295 40 ILE CB C 37.06 0.05 1 - 296 40 ILE CG2 C 18.80 0.05 1 - 297 40 ILE CD1 C 13.07 0.05 1 - 298 40 ILE H H 7.50 0.02 1 - 299 40 ILE HA H 3.60 0.02 1 - 300 40 ILE HB H 1.93 0.02 1 - 301 40 ILE HG12 H 1.38 0.02 2 - 302 40 ILE HG13 H 0.78 0.02 2 - 303 40 ILE HG2 H 0.64 0.02 1 - 304 40 ILE HD1 H 0.20 0.02 1 - 305 40 ILE N N 118.02 0.05 1 - 306 41 ASP CA C 52.56 0.05 1 - 307 41 ASP CB C 38.00 0.05 1 - 308 41 ASP H H 8.07 0.02 1 - 309 41 ASP HB2 H 2.37 0.02 2 - 310 41 ASP HB3 H 1.31 0.02 2 - 311 41 ASP N N 120.02 0.05 1 - 312 42 ALA CA C 54.82 0.05 1 - 313 42 ALA CB C 18.61 0.05 1 - 314 42 ALA H H 7.71 0.02 1 - 315 42 ALA HA H 3.99 0.02 1 - 316 42 ALA HB H 1.45 0.02 1 - 317 42 ALA N N 128.56 0.05 1 - 318 43 ASP CA C 52.29 0.05 1 - 319 43 ASP CB C 39.02 0.05 1 - 320 43 ASP H H 7.72 0.02 1 - 321 43 ASP HA H 4.56 0.02 1 - 322 43 ASP HB2 H 3.08 0.02 2 - 323 43 ASP HB3 H 2.62 0.02 2 - 324 43 ASP N N 112.69 0.05 1 - 327 44 LYS CG C 24.51 0.05 1 - 328 44 LYS CE C 42.48 0.05 1 - 329 44 LYS H H 8.12 0.02 1 - 330 44 LYS HA H 3.90 0.02 1 - 331 44 LYS HB2 H 1.95 0.02 1 - 332 44 LYS HB3 H 1.95 0.02 1 - 333 44 LYS HG2 H 1.36 0.02 1 - 334 44 LYS HG3 H 1.36 0.02 1 - 335 44 LYS HD2 H 1.64 0.02 2 - 336 44 LYS HD3 H 1.74 0.02 2 - 337 44 LYS HE2 H 2.98 0.02 1 - 338 44 LYS HE3 H 2.98 0.02 1 - 339 44 LYS N N 114.73 0.05 1 - 340 45 SER CA C 59.45 0.05 1 - 341 45 SER CB C 64.65 0.05 1 - 342 45 SER H H 8.27 0.02 1 - 343 45 SER HA H 4.25 0.02 1 - 344 45 SER HB2 H 3.90 0.02 1 - 345 45 SER HB3 H 3.90 0.02 1 - 346 45 SER N N 114.54 0.05 1 - 347 46 GLY H H 10.96 0.02 1 - 348 46 GLY HA2 H 4.52 0.02 2 - 349 46 GLY HA3 H 3.68 0.02 2 - 350 46 GLY N N 115.80 0.05 1 - 351 47 GLN CA C 53.67 0.05 1 - 352 47 GLN CB C 31.00 0.05 1 - 353 47 GLN CG C 32.61 0.05 1 - 354 47 GLN H H 7.62 0.02 1 - 355 47 GLN HA H 4.83 0.02 1 - 356 47 GLN HB2 H 1.92 0.02 2 - 357 47 GLN HB3 H 1.71 0.02 2 - 358 47 GLN HG2 H 2.38 0.02 2 - 359 47 GLN HG3 H 2.18 0.02 2 - 360 47 GLN HE21 H 7.56 0.02 1 - 361 47 GLN HE22 H 6.96 0.02 1 - 362 47 GLN N N 114.18 0.05 1 - 363 47 GLN NE2 N 113.04 0.05 1 - 364 48 ILE CA C 60.33 0.05 1 - 365 48 ILE CB C 38.86 0.05 1 - 366 48 ILE CG1 C 27.96 0.05 1 - 367 48 ILE CG2 C 18.35 0.05 1 - 368 48 ILE CD1 C 14.84 0.05 1 - 369 48 ILE H H 9.82 0.02 1 - 370 48 ILE HA H 4.86 0.02 1 - 371 48 ILE HB H 1.88 0.02 1 - 372 48 ILE HG12 H 1.08 0.02 1 - 373 48 ILE HG13 H 1.08 0.02 1 - 374 48 ILE HG2 H 0.87 0.02 1 - 375 48 ILE HD1 H 0.19 0.02 1 - 376 48 ILE N N 128.26 0.05 1 - 377 49 THR CA C 59.91 0.05 1 - 378 49 THR CB C 70.97 0.05 1 - 379 49 THR CG2 C 22.01 0.05 1 - 380 49 THR H H 8.80 0.02 1 - 381 49 THR HA H 4.60 0.02 1 - 382 49 THR HB H 4.89 0.02 1 - 383 49 THR HG2 H 1.27 0.02 1 - 384 49 THR N N 118.74 0.05 1 - 385 50 PHE CA C 61.61 0.05 1 - 386 50 PHE CB C 38.36 0.05 1 - 387 50 PHE H H 9.44 0.02 1 - 388 50 PHE HA H 4.36 0.02 1 - 389 50 PHE HB2 H 3.04 0.02 2 - 390 50 PHE HB3 H 3.35 0.02 2 - 391 50 PHE HD1 H 7.20 0.02 1 - 392 50 PHE HD2 H 7.20 0.02 1 - 393 50 PHE N N 121.71 0.05 1 - 394 51 GLU CA C 59.95 0.05 1 - 395 51 GLU CB C 28.27 0.05 1 - 396 51 GLU CG C 36.67 0.05 1 - 397 51 GLU H H 8.78 0.02 1 - 398 51 GLU HA H 3.68 0.02 1 - 399 51 GLU HB2 H 2.00 0.02 2 - 400 51 GLU HB3 H 1.95 0.02 2 - 401 51 GLU HG2 H 2.45 0.02 1 - 402 51 GLU HG3 H 2.45 0.02 1 - 403 51 GLU N N 116.01 0.05 1 - 404 52 GLU CA C 58.68 0.05 1 - 405 52 GLU CB C 29.30 0.05 1 - 406 52 GLU CG C 37.05 0.05 1 - 407 52 GLU H H 7.64 0.02 1 - 408 52 GLU HA H 4.10 0.02 1 - 409 52 GLU HB2 H 2.32 0.02 2 - 410 52 GLU HB3 H 2.26 0.02 2 - 411 52 GLU HG2 H 2.65 0.02 2 - 412 52 GLU HG3 H 2.49 0.02 2 - 413 52 GLU N N 118.43 0.05 1 - 414 53 LEU CA C 57.90 0.05 1 - 415 53 LEU CB C 40.70 0.05 1 - 416 53 LEU CG C 26.10 0.05 1 - 417 53 LEU CD1 C 22.40 0.05 1 - 418 53 LEU H H 8.75 0.02 1 - 419 53 LEU HA H 3.81 0.02 1 - 420 53 LEU HB2 H 1.93 0.02 2 - 421 53 LEU HB3 H 1.44 0.02 2 - 422 53 LEU HD1 H 0.88 0.02 1 - 423 53 LEU HD2 H 0.88 0.02 1 - 424 53 LEU N N 122.93 0.05 1 - 425 54 LYS CA C 59.90 0.05 1 - 427 54 LYS CG C 24.55 0.05 1 - 428 54 LYS CD C 29.52 0.05 1 - 429 54 LYS CE C 41.17 0.05 1 - 430 54 LYS H H 8.29 0.02 1 - 431 54 LYS HA H 3.70 0.02 1 - 432 54 LYS HB2 H 1.55 0.02 1 - 433 54 LYS HB3 H 1.55 0.02 1 - 434 54 LYS HG2 H 1.35 0.02 1 - 435 54 LYS HG3 H 1.35 0.02 1 - 436 54 LYS HD2 H 1.14 0.02 1 - 437 54 LYS HD3 H 1.14 0.02 1 - 438 54 LYS HE2 H 2.98 0.02 1 - 439 54 LYS HE3 H 2.98 0.02 1 - 440 54 LYS N N 116.95 0.05 1 - 441 55 ALA CA C 54.28 0.05 1 - 442 55 ALA CB C 18.01 0.05 1 - 443 55 ALA H H 7.39 0.02 1 - 444 55 ALA HA H 4.15 0.02 1 - 445 55 ALA HB H 1.44 0.02 1 - 446 55 ALA N N 118.39 0.05 1 - 447 56 GLY CA C 46.92 0.05 1 - 448 56 GLY H H 8.63 0.02 1 - 449 56 GLY HA2 H 3.96 0.02 2 - 450 56 GLY HA3 H 3.66 0.02 2 - 451 56 GLY N N 106.10 0.05 1 - 452 57 LEU CA C 57.38 0.05 1 - 453 57 LEU CB C 39.28 0.05 1 - 454 57 LEU CD1 C 21.78 0.05 1 - 455 57 LEU CD2 C 26.50 0.05 1 - 456 57 LEU H H 8.44 0.02 1 - 457 57 LEU HA H 4.16 0.02 1 - 458 57 LEU HB2 H 1.85 0.02 2 - 459 57 LEU HB3 H 1.52 0.02 2 - 460 57 LEU HG H 1.23 0.02 1 - 461 57 LEU HD1 H 0.75 0.02 2 - 462 57 LEU HD2 H 0.69 0.02 2 - 463 57 LEU N N 120.24 0.05 1 - 464 58 LYS CA C 58.78 0.05 1 - 465 58 LYS CB C 31.11 0.05 1 - 466 58 LYS CG C 24.59 0.05 1 - 467 58 LYS CD C 28.87 0.05 1 - 468 58 LYS H H 7.40 0.02 1 - 469 58 LYS HA H 4.16 0.02 1 - 470 58 LYS HB2 H 1.91 0.02 2 - 471 58 LYS HB3 H 1.72 0.02 2 - 472 58 LYS HG2 H 1.50 0.02 1 - 473 58 LYS HG3 H 1.50 0.02 1 - 474 58 LYS HE2 H 2.92 0.02 1 - 475 58 LYS HE3 H 2.92 0.02 1 - 476 58 LYS N N 117.22 0.05 1 - 477 59 ARG CA C 58.71 0.05 1 - 479 59 ARG CG C 27.39 0.05 1 - 480 59 ARG CD C 43.31 0.05 1 - 481 59 ARG H H 7.61 0.02 1 - 482 59 ARG HA H 4.15 0.02 1 - 483 59 ARG HB2 H 2.04 0.02 1 - 484 59 ARG HB3 H 2.04 0.02 1 - 485 59 ARG HG2 H 1.83 0.02 2 - 486 59 ARG HG3 H 1.67 0.02 2 - 487 59 ARG HD2 H 3.23 0.02 1 - 488 59 ARG HD3 H 3.23 0.02 1 - 489 59 ARG N N 118.61 0.05 1 - 490 60 VAL CA C 61.26 0.05 1 - 491 60 VAL CB C 30.69 0.05 1 - 492 60 VAL CG1 C 21.05 0.05 1 - 493 60 VAL CG2 C 19.52 0.05 1 - 494 60 VAL H H 7.51 0.02 1 - 495 60 VAL HA H 4.43 0.02 1 - 496 60 VAL HB H 2.52 0.02 1 - 497 60 VAL HG1 H 1.06 0.02 2 - 498 60 VAL HG2 H 0.98 0.02 2 - 499 60 VAL N N 110.09 0.05 1 - 500 61 GLY CA C 45.78 0.05 1 - 501 61 GLY H H 7.59 0.02 1 - 502 61 GLY HA2 H 4.13 0.02 2 - 503 61 GLY HA3 H 3.75 0.02 2 - 504 61 GLY N N 107.93 0.05 1 - 505 62 ALA CA C 51.61 0.05 1 - 506 62 ALA CB C 18.90 0.05 1 - 507 62 ALA H H 7.79 0.02 1 - 508 62 ALA HA H 4.39 0.02 1 - 509 62 ALA HB H 1.22 0.02 1 - 510 62 ALA N N 122.35 0.05 1 - 511 63 ASN CA C 52.35 0.05 1 - 512 63 ASN CB C 37.95 0.05 1 - 513 63 ASN H H 8.66 0.02 1 - 514 63 ASN HA H 4.75 0.02 1 - 515 63 ASN HB2 H 2.85 0.02 2 - 516 63 ASN HB3 H 2.65 0.02 2 - 517 63 ASN HD21 H 7.49 0.02 1 - 518 63 ASN N N 120.54 0.05 1 - 519 63 ASN ND2 N 112.46 0.05 1 - 520 64 LEU CA C 54.26 0.05 1 - 521 64 LEU CB C 43.60 0.05 1 - 522 64 LEU CG C 27.92 0.05 1 - 523 64 LEU CD1 C 25.70 0.05 1 - 524 64 LEU CD2 C 23.55 0.05 1 - 525 64 LEU H H 7.67 0.02 1 - 526 64 LEU HA H 4.54 0.02 1 - 527 64 LEU HB2 H 1.36 0.02 1 - 528 64 LEU HB3 H 1.36 0.02 1 - 529 64 LEU HD1 H 0.74 0.02 2 - 530 64 LEU HD2 H 1.59 0.02 2 - 531 64 LEU N N 121.65 0.05 1 - 532 65 LYS CA C 55.41 0.05 1 - 534 65 LYS H H 9.12 0.02 1 - 535 65 LYS HA H 4.40 0.02 1 - 536 65 LYS HB2 H 1.68 0.02 1 - 537 65 LYS HB3 H 1.68 0.02 1 - 538 65 LYS HG2 H 2.12 0.02 1 - 539 65 LYS HG3 H 2.12 0.02 1 - 540 65 LYS HE2 H 2.52 0.02 1 - 541 65 LYS HE3 H 2.52 0.02 1 - 542 65 LYS N N 121.01 0.05 1 - 543 66 GLU CA C 61.26 0.05 1 - 544 66 GLU CB C 28.97 0.05 1 - 545 66 GLU CG C 36.94 0.05 1 - 546 66 GLU H H 9.01 0.02 1 - 547 66 GLU HA H 3.87 0.02 1 - 548 66 GLU HB2 H 2.17 0.02 2 - 549 66 GLU HB3 H 2.36 0.02 2 - 550 66 GLU HG2 H 2.38 0.02 1 - 551 66 GLU HG3 H 2.38 0.02 1 - 552 66 GLU N N 122.84 0.05 1 - 553 67 SER CA C 61.30 0.05 1 - 554 67 SER H H 8.56 0.02 1 - 555 67 SER HA H 4.61 0.02 1 - 556 67 SER HB2 H 4.09 0.02 1 - 557 67 SER HB3 H 4.09 0.02 1 - 558 67 SER N N 111.38 0.05 1 - 559 68 GLU CA C 58.15 0.05 1 - 560 68 GLU CB C 29.67 0.05 1 - 561 68 GLU CG C 37.34 0.05 1 - 562 68 GLU H H 6.99 0.02 1 - 563 68 GLU HA H 4.29 0.02 1 - 564 68 GLU HB2 H 2.61 0.02 1 - 565 68 GLU HB3 H 2.61 0.02 1 - 566 68 GLU HG2 H 2.37 0.02 1 - 567 68 GLU HG3 H 2.37 0.02 1 - 568 68 GLU N N 121.71 0.05 1 - 569 69 ILE CA C 65.40 0.05 1 - 570 69 ILE CB C 36.57 0.05 1 - 571 69 ILE CG1 C 29.43 0.05 1 - 572 69 ILE CG2 C 18.05 0.05 1 - 573 69 ILE CD1 C 13.55 0.05 1 - 574 69 ILE H H 8.03 0.02 1 - 575 69 ILE HA H 3.55 0.02 1 - 576 69 ILE HB H 2.06 0.02 1 - 577 69 ILE HG12 H 1.83 0.02 1 - 578 69 ILE HG13 H 1.83 0.02 1 - 579 69 ILE HG2 H 0.78 0.02 1 - 580 69 ILE HD1 H 0.77 0.02 1 - 581 69 ILE N N 121.01 0.05 1 - 582 70 LEU CA C 58.26 0.05 1 - 583 70 LEU CB C 40.98 0.05 1 - 584 70 LEU CD1 C 23.92 0.05 1 - 585 70 LEU CD2 C 26.90 0.05 1 - 586 70 LEU H H 8.11 0.02 1 - 587 70 LEU HA H 4.05 0.02 1 - 588 70 LEU HB2 H 1.69 0.02 1 - 589 70 LEU HB3 H 1.69 0.02 1 - 590 70 LEU HG H 1.58 0.02 1 - 591 70 LEU HD1 H 0.66 0.02 1 - 592 70 LEU HD2 H 0.66 0.02 1 - 593 70 LEU N N 120.72 0.05 1 - 594 71 ASP CA C 57.46 0.05 1 - 595 71 ASP CB C 40.56 0.05 1 - 596 71 ASP H H 7.68 0.02 1 - 597 71 ASP HB2 H 2.81 0.02 2 - 598 71 ASP HB3 H 2.68 0.02 2 - 599 71 ASP N N 118.63 0.05 1 - 600 72 LEU CA C 57.83 0.05 1 - 601 72 LEU CB C 40.91 0.05 1 - 602 72 LEU CG C 26.78 0.05 1 - 603 72 LEU CD1 C 25.51 0.05 1 - 604 72 LEU CD2 C 23.85 0.05 1 - 605 72 LEU H H 7.91 0.02 1 - 606 72 LEU HA H 3.80 0.02 1 - 607 72 LEU HB2 H 1.90 0.02 2 - 608 72 LEU HB3 H 1.50 0.02 2 - 609 72 LEU HG H 1.16 0.02 1 - 610 72 LEU HD1 H 0.73 0.02 2 - 611 72 LEU HD2 H 0.86 0.02 2 - 612 72 LEU N N 121.29 0.05 1 - 615 73 MET H H 8.35 0.02 1 - 616 73 MET HA H 3.91 0.02 1 - 617 73 MET HB2 H 2.60 0.02 2 - 618 73 MET HB3 H 2.53 0.02 2 - 619 73 MET N N 117.36 0.05 1 - 620 74 GLN CA C 58.33 0.05 1 - 621 74 GLN CB C 27.98 0.05 1 - 622 74 GLN CG C 34.14 0.05 1 - 623 74 GLN H H 8.12 0.02 1 - 624 74 GLN HA H 4.04 0.02 1 - 625 74 GLN HB2 H 2.17 0.02 2 - 626 74 GLN HB3 H 2.06 0.02 2 - 627 74 GLN HG2 H 2.53 0.02 2 - 628 74 GLN HG3 H 2.35 0.02 2 - 629 74 GLN HE21 H 7.27 0.02 1 - 630 74 GLN HE22 H 6.73 0.02 1 - 631 74 GLN N N 114.77 0.05 1 - 632 74 GLN NE2 N 110.87 0.05 1 - 633 75 ALA H H 7.87 0.02 1 - 634 75 ALA HA H 3.96 0.02 1 - 635 75 ALA HB H 1.20 0.02 1 - 636 75 ALA N N 119.19 0.05 1 - 637 76 ALA CA C 52.29 0.05 1 - 638 76 ALA CB C 19.36 0.05 1 - 639 76 ALA H H 7.85 0.02 1 - 640 76 ALA HA H 4.28 0.02 1 - 641 76 ALA HB H 1.31 0.02 1 - 642 76 ALA N N 116.32 0.05 1 - 643 77 ASP CA C 52.82 0.05 1 - 644 77 ASP CB C 38.76 0.05 1 - 645 77 ASP H H 7.79 0.02 1 - 646 77 ASP HA H 4.78 0.02 1 - 647 77 ASP HB2 H 3.04 0.02 2 - 648 77 ASP HB3 H 2.49 0.02 2 - 649 77 ASP N N 116.79 0.05 1 - 650 78 VAL CA C 64.12 0.05 1 - 651 78 VAL CB C 31.33 0.05 1 - 652 78 VAL CG1 C 20.50 0.05 1 - 653 78 VAL CG2 C 21.65 0.05 1 - 654 78 VAL H H 8.10 0.02 1 - 655 78 VAL HA H 3.95 0.02 1 - 656 78 VAL HB H 2.32 0.02 1 - 657 78 VAL HG1 H 1.06 0.02 2 - 658 78 VAL HG2 H 1.12 0.02 2 - 659 78 VAL N N 122.84 0.05 1 - 660 79 ASP CA C 52.21 0.05 1 - 661 79 ASP CB C 39.56 0.05 1 - 662 79 ASP H H 7.89 0.02 1 - 663 79 ASP HA H 4.69 0.02 1 - 664 79 ASP HB2 H 3.12 0.02 2 - 665 79 ASP HB3 H 2.58 0.02 2 - 666 79 ASP N N 115.98 0.05 1 - 669 80 ASN H H 7.90 0.02 1 - 670 80 ASN HA H 4.34 0.02 1 - 671 80 ASN HB2 H 3.04 0.02 2 - 672 80 ASN HB3 H 2.69 0.02 2 - 673 80 ASN HD21 H 7.41 0.02 1 - 674 80 ASN HD22 H 6.68 0.02 1 - 675 80 ASN N N 115.00 0.05 1 - 676 80 ASN ND2 N 111.90 0.05 1 - 677 81 SER CA C 59.74 0.05 1 - 678 81 SER CB C 65.21 0.05 1 - 679 81 SER H H 8.89 0.02 1 - 680 81 SER HA H 4.31 0.02 1 - 681 81 SER HB2 H 4.03 0.02 1 - 682 81 SER HB3 H 4.03 0.02 1 - 683 81 SER N N 114.24 0.05 1 - 684 82 GLY H H 10.77 0.02 1 - 685 82 GLY HA2 H 4.27 0.02 2 - 686 82 GLY HA3 H 3.58 0.02 2 - 687 82 GLY N N 116.34 0.05 1 - 688 83 THR CA C 58.31 0.05 1 - 689 83 THR CB C 73.58 0.05 1 - 690 83 THR CG2 C 22.21 0.05 1 - 691 83 THR H H 7.61 0.02 1 - 692 83 THR HA H 4.84 0.02 1 - 693 83 THR HB H 3.94 0.02 1 - 694 83 THR HG2 H 1.01 0.02 1 - 695 83 THR N N 106.12 0.05 1 - 696 84 ILE CA C 58.39 0.05 1 - 697 84 ILE CB C 38.65 0.05 1 - 698 84 ILE CG1 C 27.33 0.05 1 - 699 84 ILE CG2 C 17.64 0.05 1 - 700 84 ILE CD1 C 12.74 0.05 1 - 701 84 ILE H H 9.62 0.02 1 - 702 84 ILE HA H 5.32 0.02 1 - 703 84 ILE HB H 1.98 0.02 1 - 704 84 ILE HG12 H 1.18 0.02 2 - 705 84 ILE HG13 H 1.50 0.02 2 - 706 84 ILE HD1 H 0.85 0.02 1 - 707 84 ILE N N 125.37 0.05 1 - 708 85 ASP CA C 52.28 0.05 1 - 709 85 ASP CB C 41.00 0.05 1 - 710 85 ASP H H 8.91 0.02 1 - 711 85 ASP HA H 5.26 0.02 1 - 712 85 ASP HB2 H 2.72 0.02 2 - 713 85 ASP HB3 H 3.33 0.02 2 - 714 85 ASP N N 128.82 0.05 1 - 715 86 TYR CA C 61.63 0.05 1 - 716 86 TYR CB C 37.19 0.05 1 - 717 86 TYR CD1 C 133.56 0.05 1 - 718 86 TYR CE1 C 118.64 0.05 1 - 719 86 TYR CE2 C 118.64 0.05 1 - 720 86 TYR CD2 C 133.56 0.05 1 - 721 86 TYR H H 8.41 0.02 1 - 722 86 TYR HA H 3.56 0.02 1 - 723 86 TYR HB2 H 2.43 0.02 2 - 724 86 TYR HB3 H 2.16 0.02 2 - 725 86 TYR HD1 H 6.55 0.02 1 - 726 86 TYR HE1 H 6.60 0.02 1 - 727 86 TYR HE2 H 6.60 0.02 1 - 728 86 TYR HD2 H 6.55 0.02 1 - 729 86 TYR N N 117.69 0.05 1 - 730 87 LYS CA C 59.30 0.05 1 - 731 87 LYS CB C 30.72 0.05 1 - 732 87 LYS CG C 25.20 0.05 1 - 733 87 LYS CD C 28.83 0.05 1 - 734 87 LYS CE C 41.70 0.05 1 - 735 87 LYS H H 7.68 0.02 1 - 736 87 LYS HA H 3.66 0.02 1 - 737 87 LYS HB2 H 1.90 0.02 2 - 738 87 LYS HB3 H 1.68 0.02 2 - 739 87 LYS HG2 H 1.35 0.02 1 - 740 87 LYS HG3 H 1.35 0.02 1 - 741 87 LYS HD2 H 1.51 0.02 1 - 742 87 LYS HD3 H 1.51 0.02 1 - 743 87 LYS N N 116.92 0.05 1 - 744 88 GLU CA C 58.11 0.05 1 - 745 88 GLU CB C 30.13 0.05 1 - 746 88 GLU CG C 36.74 0.05 1 - 747 88 GLU H H 8.48 0.02 1 - 748 88 GLU HA H 4.12 0.02 1 - 749 88 GLU HB2 H 2.46 0.02 2 - 750 88 GLU HB3 H 2.18 0.02 2 - 751 88 GLU HG2 H 2.96 0.02 1 - 752 88 GLU HG3 H 2.96 0.02 1 - 754 89 PHE CA C 61.27 0.05 1 - 755 89 PHE CB C 39.09 0.05 1 - 756 89 PHE H H 8.95 0.02 1 - 757 89 PHE HA H 3.94 0.02 1 - 758 89 PHE N N 120.98 0.05 1 - 759 90 ILE CA C 64.99 0.05 1 - 760 90 ILE CB C 36.96 0.05 1 - 761 90 ILE CG1 C 27.51 0.05 1 - 762 90 ILE CG2 C 17.30 0.05 1 - 763 90 ILE CD1 C 12.62 0.05 1 - 764 90 ILE HA H 3.35 0.02 1 - 765 90 ILE HB H 1.85 0.02 1 - 766 90 ILE HG2 H 0.70 0.02 1 - 767 91 ALA CA C 54.97 0.05 1 - 768 91 ALA CB C 17.51 0.05 1 - 769 91 ALA H H 7.14 0.02 1 - 770 91 ALA HA H 3.87 0.02 1 - 771 91 ALA N N 119.22 0.05 1 - 772 92 ALA CA C 54.37 0.05 1 - 773 92 ALA CB C 17.11 0.05 1 - 774 92 ALA H H 7.85 0.02 1 - 775 92 ALA HA H 3.96 0.02 1 - 776 92 ALA HB H 1.48 0.02 1 - 777 92 ALA N N 118.85 0.05 1 - 780 93 THR CG2 C 21.62 0.05 1 - 781 93 THR H H 7.82 0.02 1 - 782 93 THR HA H 3.71 0.02 1 - 783 93 THR HB H 3.94 0.02 1 - 784 93 THR HG2 H 0.71 0.02 1 - 788 94 LEU H H 7.51 0.02 1 - 789 94 LEU HA H 4.09 0.02 1 - 790 94 LEU HB2 H 1.78 0.02 2 - 791 94 LEU HB3 H 1.36 0.02 2 - 792 94 LEU HG H 1.55 0.02 1 - 793 94 LEU HD1 H 0.74 0.02 1 - 794 94 LEU HD2 H 0.74 0.02 1 - 796 97 ASN CA C 55.46 0.05 1 - 797 97 ASN CB C 31.78 0.05 1 - 798 97 ASN HA H 4.38 0.02 1 - 799 97 ASN HB2 H 1.98 0.02 1 - 800 97 ASN HB3 H 1.98 0.02 1 - 801 98 LYS CA C 56.44 0.05 1 - 802 98 LYS CB C 32.02 0.05 1 - 803 98 LYS H H 8.26 0.02 1 - 804 98 LYS HA H 4.53 0.02 1 - 805 98 LYS HB2 H 3.71 0.02 2 - 806 98 LYS HB3 H 3.55 0.02 2 - 807 98 LYS HE2 H 3.40 0.02 1 - 808 98 LYS HE3 H 3.40 0.02 1 - 809 98 LYS N N 121.80 0.05 1 - 812 99 ILE CG1 C 26.76 0.05 1 - 813 99 ILE CG2 C 17.63 0.05 1 - 814 99 ILE HA H 4.14 0.02 1 - 815 99 ILE HB H 1.83 0.02 1 - 816 99 ILE HG12 H 0.89 0.02 2 - 817 99 ILE HG13 H 1.20 0.02 2 - 818 99 ILE HG2 H 1.40 0.02 1 - 819 99 ILE HD1 H 0.74 0.02 1 - 820 100 GLU CA C 56.45 0.05 1 - 821 100 GLU CB C 30.37 0.05 1 - 822 100 GLU H H 8.43 0.02 1 - 823 100 GLU HA H 4.15 0.02 1 - 824 100 GLU HB2 H 2.09 0.02 1 - 825 100 GLU HB3 H 2.09 0.02 1 - 829 102 GLU CG C 33.28 0.05 1 - 830 102 GLU HA H 4.17 0.02 1 - 831 102 GLU HB2 H 2.10 0.02 1 - 832 102 GLU HB3 H 2.10 0.02 1 - 833 103 ASP CA C 57.34 0.05 1 - 834 103 ASP CB C 38.62 0.05 1 - 835 103 ASP H H 8.26 0.02 1 - 836 103 ASP HB2 H 2.92 0.02 2 - 837 103 ASP HB3 H 3.17 0.02 2 - 839 105 LEU CA C 58.44 0.05 1 - 840 105 LEU CB C 41.32 0.05 1 - 841 105 LEU CG C 25.60 0.05 1 - 842 105 LEU CD1 C 23.50 0.05 1 - 843 105 LEU CD2 C 23.50 0.05 1 - 844 105 LEU HA H 4.24 0.02 1 - 845 105 LEU HB2 H 2.41 0.02 2 - 846 105 LEU HB3 H 1.66 0.02 2 - 847 105 LEU HG H 1.81 0.02 1 - 848 105 LEU HD1 H 0.89 0.02 2 - 849 105 LEU HD2 H 0.83 0.02 2 - 850 106 PHE CA C 61.79 0.05 1 - 851 106 PHE CB C 38.21 0.05 1 - 852 106 PHE CD1 C 132.27 0.05 1 - 853 106 PHE CZ C 130.05 0.05 1 - 854 106 PHE CD2 C 132.27 0.05 1 - 855 106 PHE H H 8.84 0.02 1 - 856 106 PHE HA H 4.42 0.02 1 - 857 106 PHE HB2 H 3.26 0.02 2 - 858 106 PHE HB3 H 3.03 0.02 2 - 859 106 PHE HD1 H 6.92 0.02 1 - 860 106 PHE HE1 H 7.17 0.02 1 - 861 106 PHE HZ H 7.22 0.02 1 - 862 106 PHE HE2 H 7.17 0.02 1 - 863 106 PHE HD2 H 6.92 0.02 1 - 864 106 PHE N N 119.83 0.05 1 - 865 107 ALA CA C 54.99 0.05 1 - 866 107 ALA CB C 17.10 0.05 1 - 867 107 ALA H H 8.08 0.02 1 - 868 107 ALA HA H 3.94 0.02 1 - 869 107 ALA HB H 1.07 0.02 1 - 870 107 ALA N N 122.20 0.05 1 - 871 108 ALA CA C 54.56 0.05 1 - 872 108 ALA CB C 17.44 0.05 1 - 873 108 ALA H H 7.83 0.02 1 - 874 108 ALA HA H 3.96 0.02 1 - 875 108 ALA HB H 1.25 0.02 1 - 876 108 ALA N N 118.80 0.05 1 - 877 109 PHE CA C 62.41 0.05 1 - 878 109 PHE CB C 39.26 0.05 1 - 879 109 PHE CD1 C 132.50 0.05 1 - 880 109 PHE CE1 C 132.54 0.05 1 - 881 109 PHE CZ C 130.53 0.05 1 - 882 109 PHE CE2 C 132.54 0.05 1 - 883 109 PHE CD2 C 132.50 0.05 1 - 884 109 PHE H H 8.36 0.02 1 - 885 109 PHE HB2 H 2.86 0.02 2 - 886 109 PHE HB3 H 3.14 0.02 2 - 887 109 PHE HD1 H 6.66 0.02 1 - 888 109 PHE HE1 H 7.11 0.02 1 - 889 109 PHE HZ H 7.29 0.02 1 - 890 109 PHE HE2 H 7.11 0.02 1 - 891 109 PHE HD2 H 6.66 0.02 1 - 892 109 PHE N N 117.66 0.05 1 - 893 110 THR CA C 65.25 0.05 1 - 894 110 THR CB C 68.91 0.05 1 - 895 110 THR CG2 C 21.01 0.05 1 - 896 110 THR H H 8.21 0.02 1 - 897 110 THR HA H 3.92 0.02 1 - 898 110 THR HB H 3.54 0.02 1 - 899 110 THR HG2 H 0.99 0.02 1 - 900 110 THR N N 109.87 0.05 1 - 901 111 TYR CA C 61.20 0.05 1 - 902 111 TYR CB C 37.85 0.05 1 - 903 111 TYR CD1 C 134.26 0.05 1 - 904 111 TYR CE1 C 119.24 0.05 1 - 905 111 TYR CE2 C 119.24 0.05 1 - 906 111 TYR CD2 C 134.26 0.05 1 - 907 111 TYR H H 7.21 0.02 1 - 908 111 TYR HA H 3.72 0.02 1 - 909 111 TYR HB2 H 2.88 0.02 2 - 910 111 TYR HB3 H 2.83 0.02 2 - 911 111 TYR HD1 H 6.33 0.02 1 - 912 111 TYR HE1 H 6.64 0.02 1 - 913 111 TYR HE2 H 6.64 0.02 1 - 914 111 TYR HD2 H 6.33 0.02 1 - 915 111 TYR N N 120.62 0.05 1 - 916 112 PHE CA C 59.65 0.05 1 - 917 112 PHE CB C 39.61 0.05 1 - 918 112 PHE CD1 C 133.80 0.05 1 - 919 112 PHE CD2 C 133.80 0.05 1 - 920 112 PHE H H 7.00 0.02 1 - 921 112 PHE HA H 4.20 0.02 1 - 922 112 PHE HB2 H 2.93 0.02 2 - 923 112 PHE HB3 H 2.63 0.02 2 - 924 112 PHE HD1 H 7.55 0.02 1 - 925 112 PHE HE1 H 7.32 0.02 1 - 926 112 PHE HZ H 7.03 0.02 1 - 927 112 PHE HE2 H 7.32 0.02 1 - 928 112 PHE HD2 H 7.55 0.02 1 - 929 112 PHE N N 112.93 0.05 1 - 930 113 ASP CA C 51.94 0.05 1 - 931 113 ASP CB C 38.11 0.05 1 - 932 113 ASP H H 7.61 0.02 1 - 933 113 ASP HA H 4.50 0.02 1 - 934 113 ASP HB2 H 2.31 0.02 2 - 935 113 ASP HB3 H 1.35 0.02 2 - 936 113 ASP N N 118.58 0.05 1 - 937 114 LYS CA C 58.26 0.05 1 - 939 114 LYS CG C 24.27 0.05 1 - 940 114 LYS CD C 28.22 0.05 1 - 941 114 LYS CE C 41.99 0.05 1 - 942 114 LYS H H 7.41 0.02 1 - 943 114 LYS HA H 3.85 0.02 1 - 944 114 LYS HB2 H 1.85 0.02 2 - 945 114 LYS HB3 H 1.81 0.02 2 - 946 114 LYS HG2 H 1.52 0.02 1 - 947 114 LYS HG3 H 1.52 0.02 1 - 948 114 LYS HD2 H 1.62 0.02 2 - 949 114 LYS HD3 H 1.39 0.02 2 - 950 114 LYS HE2 H 2.84 0.02 1 - 951 114 LYS HE3 H 2.84 0.02 1 - 952 114 LYS N N 123.54 0.05 1 - 953 115 ASP CA C 52.55 0.05 1 - 954 115 ASP CB C 39.55 0.05 1 - 955 115 ASP H H 8.21 0.02 1 - 956 115 ASP HA H 4.56 0.02 1 - 957 115 ASP HB2 H 3.08 0.02 2 - 958 115 ASP HB3 H 2.69 0.02 2 - 959 115 ASP N N 113.45 0.05 1 - 961 116 GLY H H 7.86 0.02 1 - 962 116 GLY N N 108.87 0.05 1 - 963 117 SER CA C 59.38 0.05 1 - 964 117 SER CB C 65.07 0.05 1 - 965 117 SER H H 8.50 0.02 1 - 966 117 SER HA H 4.21 0.02 1 - 967 117 SER HB2 H 4.09 0.02 1 - 968 117 SER HB3 H 4.09 0.02 1 - 969 117 SER N N 115.95 0.05 1 - 970 118 GLY H H 10.67 0.02 1 - 971 118 GLY HA2 H 3.56 0.02 2 - 972 118 GLY HA3 H 4.30 0.02 2 - 973 118 GLY N N 114.49 0.05 1 - 974 119 TYR CA C 55.75 0.05 1 - 975 119 TYR CB C 41.35 0.05 1 - 976 119 TYR CE1 C 119.12 0.05 1 - 977 119 TYR CE2 C 119.12 0.05 1 - 978 119 TYR H H 7.56 0.02 1 - 979 119 TYR HA H 5.20 0.02 1 - 980 119 TYR HB2 H 2.80 0.02 2 - 981 119 TYR HB3 H 2.67 0.02 2 - 982 119 TYR HD1 H 6.89 0.02 1 - 983 119 TYR HE1 H 6.96 0.02 1 - 984 119 TYR HE2 H 6.96 0.02 1 - 985 119 TYR HD2 H 6.89 0.02 1 - 986 119 TYR N N 112.70 0.05 1 - 987 120 ILE CA C 60.40 0.05 1 - 988 120 ILE CB C 38.48 0.05 1 - 989 120 ILE CG1 C 26.66 0.05 1 - 990 120 ILE CG2 C 17.36 0.05 1 - 991 120 ILE CD1 C 15.42 0.05 1 - 992 120 ILE H H 10.13 0.02 1 - 993 120 ILE HA H 4.95 0.02 1 - 994 120 ILE HB H 1.84 0.02 1 - 995 120 ILE HG12 H 1.27 0.02 1 - 996 120 ILE HG13 H 1.27 0.02 1 - 997 120 ILE HG2 H 0.83 0.02 1 - 998 120 ILE HD1 H 0.64 0.02 1 - 1000 121 THR CA C 59.13 0.05 1 - 1001 121 THR CB C 67.55 0.05 1 - 1002 121 THR H H 8.90 0.02 1 - 1003 121 THR HA H 4.91 0.02 1 - 1004 121 THR HB H 4.69 0.02 1 - 1005 121 THR HG2 H 1.27 0.02 1 - 1006 121 THR N N 118.41 0.05 1 - 1007 122 PRO CA C 66.73 0.05 1 - 1008 122 PRO CB C 31.76 0.05 1 - 1009 122 PRO CG C 27.95 0.05 1 - 1010 122 PRO CD C 54.55 0.05 1 - 1011 122 PRO HA H 4.03 0.02 1 - 1012 122 PRO HB2 H 2.36 0.02 1 - 1013 122 PRO HB3 H 2.36 0.02 1 - 1014 122 PRO HG2 H 2.09 0.02 2 - 1015 122 PRO HG3 H 1.95 0.02 2 - 1016 122 PRO HD2 H 3.05 0.02 1 - 1017 122 PRO HD3 H 3.05 0.02 1 - 1018 123 ASP CA C 56.44 0.05 1 - 1019 123 ASP CB C 38.82 0.05 1 - 1020 123 ASP H H 8.88 0.02 1 - 1021 123 ASP HA H 4.33 0.02 1 - 1022 123 ASP HB2 H 2.77 0.02 2 - 1023 123 ASP HB3 H 2.58 0.02 2 - 1024 123 ASP N N 113.93 0.05 1 - 1025 124 GLU CA C 58.70 0.05 1 - 1026 124 GLU CB C 28.43 0.05 1 - 1027 124 GLU CG C 37.58 0.05 1 - 1028 124 GLU H H 7.45 0.02 1 - 1029 124 GLU HA H 4.08 0.02 1 - 1030 124 GLU HB2 H 2.71 0.02 2 - 1031 124 GLU HB3 H 2.44 0.02 2 - 1032 124 GLU HG2 H 2.56 0.02 2 - 1033 124 GLU HG3 H 2.27 0.02 2 - 1034 124 GLU N N 121.53 0.05 1 - 1035 125 LEU CA C 57.65 0.05 1 - 1036 125 LEU CB C 40.98 0.05 1 - 1037 125 LEU CD1 C 22.94 0.05 1 - 1038 125 LEU CD2 C 25.20 0.05 1 - 1039 125 LEU H H 7.86 0.02 1 - 1040 125 LEU HA H 4.00 0.02 1 - 1041 125 LEU HB2 H 1.75 0.02 2 - 1042 125 LEU HB3 H 1.18 0.02 2 - 1043 125 LEU HD1 H 0.07 0.02 2 - 1044 125 LEU HD2 H 0.38 0.02 2 - 1045 125 LEU N N 121.12 0.05 1 - 1046 126 GLN CA C 59.37 0.05 1 - 1047 126 GLN CB C 27.68 0.05 1 - 1048 126 GLN CG C 33.26 0.05 1 - 1049 126 GLN H H 8.47 0.02 1 - 1050 126 GLN HA H 3.94 0.02 1 - 1051 126 GLN HB2 H 2.40 0.02 2 - 1052 126 GLN HB3 H 2.25 0.02 2 - 1053 126 GLN HE21 H 7.59 0.02 1 - 1054 126 GLN HE22 H 6.79 0.02 1 - 1055 126 GLN N N 119.58 0.05 1 - 1056 126 GLN NE2 N 112.05 0.05 1 - 1057 127 GLN CA C 58.94 0.05 1 - 1058 127 GLN CB C 27.64 0.05 1 - 1059 127 GLN CG C 33.83 0.05 1 - 1060 127 GLN H H 7.76 0.02 1 - 1061 127 GLN HA H 4.08 0.02 1 - 1062 127 GLN HB2 H 2.13 0.02 2 - 1063 127 GLN HB3 H 2.23 0.02 2 - 1064 127 GLN HG2 H 2.37 0.02 2 - 1065 127 GLN HG3 H 2.55 0.02 2 - 1066 127 GLN HE21 H 7.38 0.02 1 - 1067 127 GLN HE22 H 6.77 0.02 1 - 1068 127 GLN N N 117.62 0.05 1 - 1069 127 GLN NE2 N 110.88 0.05 1 - 1070 128 ALA CA C 54.87 0.05 1 - 1071 128 ALA CB C 17.53 0.05 1 - 1072 128 ALA H H 7.87 0.02 1 - 1073 128 ALA HA H 4.51 0.02 1 - 1074 128 ALA HB H 1.84 0.02 1 - 1075 128 ALA N N 120.87 0.05 1 - 1076 129 CYS CA C 64.55 0.05 1 - 1077 129 CYS CB C 25.91 0.05 1 - 1078 129 CYS H H 8.28 0.02 1 - 1079 129 CYS HA H 4.19 0.02 1 - 1080 129 CYS HB2 H 3.28 0.02 2 - 1081 129 CYS HB3 H 3.14 0.02 2 - 1082 129 CYS N N 115.19 0.05 1 - 1083 130 GLU CA C 59.12 0.05 1 - 1084 130 GLU CB C 28.58 0.05 1 - 1085 130 GLU CG C 36.14 0.05 1 - 1086 130 GLU H H 7.92 0.02 1 - 1087 130 GLU HA H 4.13 0.02 1 - 1088 130 GLU HB2 H 2.28 0.02 2 - 1089 130 GLU HB3 H 2.14 0.02 2 - 1090 130 GLU HG2 H 2.48 0.02 1 - 1091 130 GLU HG3 H 2.48 0.02 1 - 1092 130 GLU N N 118.67 0.05 1 - 1093 131 GLU CA C 59.04 0.05 1 - 1095 131 GLU CG C 35.96 0.05 1 - 1096 131 GLU H H 8.29 0.02 1 - 1097 131 GLU HA H 3.98 0.02 1 - 1098 131 GLU HB2 H 2.23 0.02 2 - 1099 131 GLU HB3 H 1.93 0.02 2 - 1100 131 GLU HG2 H 2.12 0.02 1 - 1101 131 GLU HG3 H 2.12 0.02 1 - 1102 131 GLU N N 120.72 0.05 1 - 1103 132 PHE CA C 58.25 0.05 1 - 1104 132 PHE CB C 38.90 0.05 1 - 1105 132 PHE CD1 C 132.22 0.05 1 - 1106 132 PHE CD2 C 132.22 0.05 1 - 1107 132 PHE H H 8.21 0.02 1 - 1108 132 PHE HA H 4.60 0.02 1 - 1109 132 PHE HB2 H 3.38 0.02 2 - 1110 132 PHE HB3 H 3.10 0.02 2 - 1111 132 PHE HD1 H 7.59 0.02 1 - 1112 132 PHE HE1 H 7.33 0.02 1 - 1113 132 PHE HZ H 6.94 0.02 1 - 1114 132 PHE HE2 H 7.33 0.02 1 - 1115 132 PHE HD2 H 7.59 0.02 1 - 1116 132 PHE N N 114.74 0.05 1 - 1117 133 GLY CA C 46.76 0.05 1 - 1118 133 GLY H H 7.88 0.02 1 - 1119 133 GLY HA2 H 3.98 0.02 1 - 1120 133 GLY HA3 H 3.98 0.02 1 - 1121 133 GLY N N 110.11 0.05 1 - 1122 134 VAL CA C 61.89 0.05 1 - 1123 134 VAL CB C 32.11 0.05 1 - 1124 134 VAL H H 8.36 0.02 1 - 1125 134 VAL HA H 4.11 0.02 1 - 1126 134 VAL HB H 2.02 0.02 1 - 1127 134 VAL N N 120.26 0.05 1 - 1128 135 GLU CA C 55.91 0.05 1 - 1129 135 GLU CB C 30.80 0.05 1 - 1130 135 GLU CG C 36.07 0.05 1 - 1131 135 GLU H H 8.54 0.02 1 - 1132 135 GLU HA H 4.45 0.02 1 - 1133 135 GLU HB2 H 2.14 0.02 2 - 1134 135 GLU HB3 H 1.92 0.02 2 - 1135 135 GLU HG2 H 2.25 0.02 1 - 1136 135 GLU HG3 H 2.25 0.02 1 - 1137 135 GLU N N 124.82 0.05 1 - 1138 136 ASP CA C 54.10 0.05 1 - 1139 136 ASP CB C 39.50 0.05 1 - 1140 136 ASP H H 8.54 0.02 1 - 1141 136 ASP HA H 4.46 0.02 1 - 1142 136 ASP HB2 H 2.70 0.02 1 - 1143 136 ASP HB3 H 2.70 0.02 1 - 1144 136 ASP N N 117.44 0.05 1 - 1145 137 VAL CA C 61.63 0.05 1 - 1146 137 VAL CB C 32.83 0.05 1 - 1147 137 VAL CG1 C 22.38 0.05 1 - 1148 137 VAL CG2 C 20.93 0.05 1 - 1149 137 VAL H H 7.93 0.02 1 - 1150 137 VAL HA H 4.03 0.02 1 - 1151 137 VAL HB H 2.02 0.02 1 - 1152 137 VAL HG1 H 0.87 0.02 2 - 1153 137 VAL HG2 H 0.71 0.02 2 - 1154 137 VAL N N 118.80 0.05 1 - 1155 138 ARG CA C 54.60 0.05 1 - 1156 138 ARG CB C 28.65 0.05 1 - 1157 138 ARG CG C 26.95 0.05 1 - 1158 138 ARG CD C 42.93 0.05 1 - 1159 138 ARG H H 8.43 0.02 1 - 1160 138 ARG HA H 4.55 0.02 1 - 1161 138 ARG HB2 H 1.90 0.02 2 - 1162 138 ARG HB3 H 1.76 0.02 2 - 1163 138 ARG HG2 H 1.61 0.02 2 - 1164 138 ARG HG3 H 1.76 0.02 2 - 1165 138 ARG HD2 H 3.23 0.02 1 - 1166 138 ARG HD3 H 3.23 0.02 1 - 1167 138 ARG N N 126.62 0.05 1 - 1168 139 ILE CA C 63.34 0.05 1 - 1169 139 ILE CB C 35.86 0.05 1 - 1170 139 ILE CG1 C 28.49 0.05 1 - 1171 139 ILE CG2 C 17.99 0.05 1 - 1172 139 ILE CD1 C 11.38 0.05 1 - 1173 139 ILE H H 8.71 0.02 1 - 1174 139 ILE HA H 3.50 0.02 1 - 1175 139 ILE HB H 2.01 0.02 1 - 1176 139 ILE HG12 H 1.44 0.02 2 - 1177 139 ILE HG13 H 1.50 0.02 2 - 1178 139 ILE HG2 H 0.90 0.02 1 - 1179 139 ILE HD1 H 0.75 0.02 1 - 1180 139 ILE N N 127.51 0.05 1 - 1181 140 GLU CA C 59.63 0.05 1 - 1182 140 GLU CB C 27.78 0.05 1 - 1183 140 GLU CG C 36.08 0.05 1 - 1184 140 GLU H H 9.48 0.02 1 - 1185 140 GLU HA H 4.04 0.02 1 - 1186 140 GLU HB2 H 2.04 0.02 1 - 1187 140 GLU HB3 H 2.04 0.02 1 - 1188 140 GLU HG2 H 2.37 0.02 1 - 1189 140 GLU HG3 H 2.37 0.02 1 - 1190 140 GLU N N 118.58 0.05 1 - 1191 141 GLU CA C 58.45 0.05 1 - 1192 141 GLU CB C 29.00 0.05 1 - 1193 141 GLU CG C 36.62 0.05 1 - 1194 141 GLU H H 7.03 0.02 1 - 1195 141 GLU HA H 3.93 0.02 1 - 1196 141 GLU HB2 H 2.11 0.02 1 - 1197 141 GLU HB3 H 2.11 0.02 1 - 1198 141 GLU HG2 H 2.27 0.02 1 - 1199 141 GLU HG3 H 2.27 0.02 1 - 1200 141 GLU N N 118.42 0.05 1 - 1201 142 LEU CA C 58.00 0.05 1 - 1202 142 LEU CB C 41.50 0.05 1 - 1203 142 LEU CD1 C 24.76 0.05 1 - 1204 142 LEU CD2 C 24.76 0.05 1 - 1205 142 LEU H H 7.42 0.02 1 - 1206 142 LEU HA H 3.95 0.02 1 - 1207 142 LEU HB2 H 1.66 0.02 2 - 1208 142 LEU HB3 H 1.44 0.02 2 - 1209 142 LEU HD1 H 0.68 0.02 2 - 1210 142 LEU HD2 H 0.55 0.02 2 - 1211 142 LEU N N 119.17 0.05 1 - 1212 143 MET CA C 56.54 0.05 1 - 1213 143 MET CB C 29.96 0.05 1 - 1214 143 MET H H 8.29 0.02 1 - 1215 143 MET HA H 4.15 0.02 1 - 1216 143 MET HB2 H 2.05 0.02 2 - 1217 143 MET HB3 H 2.50 0.02 2 - 1218 143 MET N N 114.15 0.05 1 - 1219 144 ARG CA C 58.87 0.05 1 - 1220 144 ARG CB C 29.02 0.05 1 - 1221 144 ARG CG C 26.49 0.05 1 - 1222 144 ARG CD C 43.24 0.05 1 - 1223 144 ARG H H 7.46 0.02 1 - 1224 144 ARG HA H 4.08 0.02 1 - 1225 144 ARG HB2 H 2.00 0.02 2 - 1226 144 ARG HB3 H 1.81 0.02 2 - 1227 144 ARG HG2 H 1.63 0.02 2 - 1228 144 ARG HG3 H 1.81 0.02 2 - 1229 144 ARG HD2 H 3.21 0.02 2 - 1230 144 ARG HD3 H 3.22 0.02 2 - 1231 144 ARG N N 118.43 0.05 1 - 1232 145 ASP CA C 56.09 0.05 1 - 1233 145 ASP CB C 41.63 0.05 1 - 1234 145 ASP H H 7.51 0.02 1 - 1235 145 ASP HA H 4.67 0.02 1 - 1236 145 ASP HB2 H 2.85 0.02 2 - 1237 145 ASP HB3 H 2.72 0.02 2 - 1238 145 ASP N N 115.25 0.05 1 - 1239 146 VAL CA C 62.99 0.05 1 - 1240 146 VAL CB C 33.65 0.05 1 - 1241 146 VAL CG1 C 22.94 0.05 1 - 1242 146 VAL CG2 C 22.94 0.05 1 - 1243 146 VAL H H 7.83 0.02 1 - 1244 146 VAL HB H 1.93 0.02 1 - 1245 146 VAL HG1 H 1.04 0.02 1 - 1246 146 VAL HG2 H 1.04 0.02 1 - 1247 146 VAL N N 115.66 0.05 1 - 1248 147 ASP CA C 53.52 0.05 1 - 1249 147 ASP CB C 39.47 0.05 1 - 1250 147 ASP H H 8.47 0.02 1 - 1251 147 ASP HA H 4.62 0.02 1 - 1252 147 ASP HB2 H 3.19 0.02 2 - 1253 147 ASP HB3 H 2.34 0.02 2 - 1254 147 ASP N N 119.83 0.05 1 - 1255 148 GLN CA C 58.04 0.05 1 - 1256 148 GLN CB C 29.06 0.05 1 - 1257 148 GLN CG C 33.94 0.05 1 - 1258 148 GLN H H 8.01 0.02 1 - 1259 148 GLN HA H 4.11 0.02 1 - 1260 148 GLN HB2 H 2.06 0.02 2 - 1261 148 GLN HB3 H 2.25 0.02 2 - 1262 148 GLN HG2 H 2.36 0.02 2 - 1263 148 GLN HG3 H 2.51 0.02 2 - 1264 148 GLN HE21 H 7.49 0.02 1 - 1265 148 GLN HE22 H 6.68 0.02 1 - 1266 148 GLN N N 126.15 0.05 1 - 1267 148 GLN NE2 N 111.44 0.05 1 - 1268 149 ASP CA C 52.55 0.05 1 - 1269 149 ASP CB C 39.27 0.05 1 - 1270 149 ASP H H 8.15 0.02 1 - 1271 149 ASP HA H 4.64 0.02 1 - 1272 149 ASP HB2 H 3.05 0.02 2 - 1273 149 ASP HB3 H 2.58 0.02 2 - 1274 149 ASP N N 114.46 0.05 1 - 1277 150 ASN H H 7.64 0.02 1 - 1278 150 ASN HA H 4.35 0.02 1 - 1279 150 ASN HB2 H 3.05 0.02 2 - 1280 150 ASN HB3 H 2.61 0.02 2 - 1281 150 ASN HD21 H 7.37 0.02 1 - 1282 150 ASN HD22 H 6.65 0.02 1 - 1283 150 ASN N N 114.47 0.05 1 - 1284 150 ASN ND2 N 111.82 0.05 1 - 1285 151 ASP CA C 53.17 0.05 1 - 1286 151 ASP CB C 40.64 0.05 1 - 1287 151 ASP H H 8.53 0.02 1 - 1288 151 ASP HA H 4.59 0.02 1 - 1289 151 ASP HB2 H 2.89 0.02 2 - 1290 151 ASP HB3 H 2.42 0.02 2 - 1291 151 ASP N N 117.70 0.05 1 - 1292 152 GLY H H 10.15 0.02 1 - 1293 152 GLY HA2 H 3.46 0.02 2 - 1294 152 GLY HA3 H 4.03 0.02 2 - 1295 152 GLY N N 112.11 0.05 1 - 1296 153 ARG CA C 53.52 0.05 1 - 1297 153 ARG CB C 33.06 0.05 1 - 1298 153 ARG CG C 25.46 0.05 1 - 1299 153 ARG CD C 42.66 0.05 1 - 1300 153 ARG H H 7.84 0.02 1 - 1301 153 ARG HA H 4.80 0.02 1 - 1302 153 ARG HB2 H 1.53 0.02 2 - 1303 153 ARG HB3 H 1.76 0.02 2 - 1304 153 ARG HG2 H 1.60 0.02 2 - 1305 153 ARG HG3 H 1.34 0.02 2 - 1306 153 ARG HD2 H 2.67 0.02 2 - 1307 153 ARG HD3 H 2.79 0.02 2 - 1308 153 ARG N N 115.64 0.05 1 - 1309 154 ILE CA C 59.81 0.05 1 - 1310 154 ILE CB C 39.21 0.05 1 - 1311 154 ILE CG1 C 27.26 0.05 1 - 1312 154 ILE CG2 C 17.43 0.05 1 - 1313 154 ILE H H 9.33 0.02 1 - 1314 154 ILE HA H 5.28 0.02 1 - 1315 154 ILE HB H 2.12 0.02 1 - 1316 154 ILE HG12 H 1.28 0.02 2 - 1317 154 ILE HG13 H 1.47 0.02 2 - 1318 154 ILE HG2 H 0.91 0.02 1 - 1319 154 ILE HD1 H 0.80 0.02 1 - 1320 154 ILE N N 124.09 0.05 1 - 1321 155 ASP CA C 52.14 0.05 1 - 1322 155 ASP CB C 41.46 0.05 1 - 1323 155 ASP H H 9.43 0.02 1 - 1324 155 ASP HA H 5.26 0.02 1 - 1325 155 ASP HB2 H 2.93 0.02 2 - 1326 155 ASP HB3 H 3.27 0.02 2 - 1327 155 ASP N N 128.98 0.05 1 - 1328 156 TYR CA C 61.55 0.05 1 - 1329 156 TYR CB C 37.47 0.05 1 - 1330 156 TYR CD1 C 133.56 0.05 1 - 1331 156 TYR CD2 C 133.56 0.05 1 - 1332 156 TYR H H 8.57 0.02 1 - 1333 156 TYR HA H 5.24 0.02 1 - 1334 156 TYR HB2 H 2.15 0.02 2 - 1335 156 TYR HB3 H 2.42 0.02 2 - 1336 156 TYR HD1 H 6.55 0.02 1 - 1337 156 TYR HE1 H 6.60 0.02 1 - 1338 156 TYR HE2 H 6.60 0.02 1 - 1339 156 TYR HD2 H 6.55 0.02 1 - 1340 156 TYR N N 118.57 0.05 1 - 1341 157 ASN CA C 56.37 0.05 1 - 1342 157 ASN CB C 37.39 0.05 1 - 1343 157 ASN H H 7.90 0.02 1 - 1344 157 ASN HA H 4.10 0.02 1 - 1345 157 ASN HB2 H 2.95 0.02 2 - 1346 157 ASN HB3 H 2.71 0.02 2 - 1347 157 ASN HD21 H 7.74 0.02 1 - 1348 157 ASN HD22 H 6.89 0.02 1 - 1349 157 ASN N N 115.97 0.05 1 - 1350 157 ASN ND2 N 113.31 0.05 1 - 1351 158 GLU CA C 58.62 0.05 1 - 1352 158 GLU CB C 29.03 0.05 1 - 1353 158 GLU CG C 37.53 0.05 1 - 1354 158 GLU H H 8.97 0.02 1 - 1355 158 GLU HA H 4.00 0.02 1 - 1356 158 GLU HB2 H 2.30 0.02 2 - 1357 158 GLU HB3 H 2.18 0.02 2 - 1358 158 GLU HG2 H 3.00 0.02 2 - 1359 158 GLU HG3 H 2.67 0.02 2 - 1360 158 GLU N N 122.02 0.05 1 - 1361 159 PHE CA C 61.62 0.05 1 - 1362 159 PHE CB C 39.75 0.05 1 - 1363 159 PHE H H 8.64 0.02 1 - 1364 159 PHE HA H 3.96 0.02 1 - 1365 159 PHE HB2 H 3.51 0.02 2 - 1366 159 PHE HB3 H 3.19 0.02 2 - 1367 159 PHE HD1 H 7.01 0.02 1 - 1368 159 PHE HE1 H 6.58 0.02 1 - 1369 159 PHE HE2 H 6.58 0.02 1 - 1370 159 PHE HD2 H 7.01 0.02 1 - 1371 159 PHE N N 122.59 0.05 1 - 1372 160 VAL CA C 67.23 0.05 1 - 1373 160 VAL CB C 30.96 0.05 1 - 1374 160 VAL CG1 C 23.02 0.05 1 - 1375 160 VAL CG2 C 21.07 0.05 1 - 1376 160 VAL H H 8.68 0.02 1 - 1377 160 VAL HA H 3.02 0.02 1 - 1378 160 VAL HB H 1.81 0.02 1 - 1379 160 VAL HG1 H 0.70 0.02 2 - 1380 160 VAL HG2 H 0.52 0.02 2 - 1381 160 VAL N N 119.90 0.05 1 - 1382 161 ALA CA C 54.71 0.05 1 - 1384 161 ALA H H 7.79 0.02 1 - 1385 161 ALA HA H 3.97 0.02 1 - 1386 161 ALA HB H 1.39 0.02 1 - 1387 161 ALA N N 119.62 0.05 1 - 1388 162 MET CA C 58.33 0.05 1 - 1389 162 MET CB C 31.11 0.05 1 - 1390 162 MET H H 7.38 0.02 1 - 1391 162 MET HA H 3.91 0.02 1 - 1392 162 MET HB2 H 2.51 0.02 2 - 1393 162 MET HB3 H 2.09 0.02 2 - 1394 162 MET HG2 H 2.26 0.02 1 - 1395 162 MET HG3 H 2.26 0.02 1 - 1396 162 MET N N 116.84 0.05 1 - 1397 163 MET CA C 55.38 0.05 1 - 1398 163 MET H H 7.57 0.02 1 - 1399 163 MET N N 115.87 0.05 1 - 1400 164 GLN CA C 56.09 0.05 1 - 1402 164 GLN CG C 33.85 0.05 1 - 1403 164 GLN H H 7.83 0.02 1 - 1404 164 GLN HA H 4.19 0.02 1 - 1405 164 GLN HB2 H 2.02 0.02 2 - 1406 164 GLN HB3 H 1.93 0.02 2 - 1407 164 GLN HG2 H 2.38 0.02 2 - 1408 164 GLN HG3 H 2.18 0.02 2 - 1409 164 GLN HE21 H 7.31 0.02 1 - 1410 164 GLN HE22 H 6.75 0.02 1 - 1411 164 GLN N N 115.39 0.05 1 - 1412 164 GLN NE2 N 112.02 0.05 1 - 1413 165 LYS CA C 56.85 0.05 1 - 1414 165 LYS CB C 32.30 0.05 1 - 1415 165 LYS H H 7.39 0.02 1 - 1416 165 LYS HA H 4.20 0.02 1 - 1417 165 LYS HB2 H 1.81 0.02 1 - 1418 165 LYS HB3 H 1.81 0.02 1 - 1419 165 LYS HE2 H 2.44 0.02 1 - 1420 165 LYS HE3 H 2.44 0.02 1 - 1421 165 LYS N N 120.76 0.05 1 - 1422 166 GLY CA C 44.99 0.05 1 - 1423 166 GLY H H 8.39 0.02 1 - 1424 166 GLY HA2 H 3.90 0.02 2 - 1425 166 GLY HA3 H 4.61 0.02 2 - 1426 166 GLY N N 109.94 0.05 1 - 1427 167 SER CA C 58.06 0.05 1 - 1428 167 SER CB C 64.04 0.05 1 - 1429 167 SER H H 8.04 0.02 1 - 1430 167 SER HA H 3.79 0.02 1 - 1431 167 SER HB2 H 4.46 0.02 2 - 1432 167 SER HB3 H 4.61 0.02 2 - 1433 167 SER N N 115.18 0.05 1 - 1434 168 ILE CA C 61.55 0.05 1 - 1436 168 ILE CG1 C 27.27 0.05 1 - 1437 168 ILE CG2 C 17.60 0.05 1 - 1438 168 ILE CD1 C 12.76 0.05 1 - 1439 168 ILE H H 8.22 0.02 1 - 1440 168 ILE HA H 4.19 0.02 1 - 1441 168 ILE HB H 1.90 0.02 1 - 1442 168 ILE HG12 H 1.43 0.02 1 - 1443 168 ILE HG13 H 1.43 0.02 1 - 1444 168 ILE HG2 H 0.87 0.02 1 - 1445 168 ILE HD1 H 0.78 0.02 1 - 1446 168 ILE N N 121.27 0.05 1 - 1449 169 THR CG2 C 21.36 0.05 1 - 1450 169 THR H H 7.97 0.02 1 - 1451 169 THR HA H 4.36 0.02 1 - 1452 169 THR HB H 4.26 0.02 1 - 1453 169 THR HG2 H 1.14 0.02 1 - 1456 170 GLY H H 7.82 0.02 1 - 1457 170 GLY HA2 H 3.74 0.02 1 - 1458 170 GLY HA3 H 3.74 0.02 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr5381.str.corr b/train_model/shifts/bmr5381.str.corr deleted file mode 100644 index fe00239..0000000 --- a/train_model/shifts/bmr5381.str.corr +++ /dev/null @@ -1,935 +0,0 @@ -data_5381 - -#Corrected using PDB structure: 1EJMF -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.02 N/A N/A N/A N/A -0.08 -# -#bmr5381.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr5381.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.04 N/A N/A N/A N/A +/-0.10 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.918 N/A N/A N/A N/A 0.862 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.145 N/A N/A N/A N/A 0.354 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Structure of BPTI_A16V mutant -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Cierpicki T. . . - 2 Otlewski J. . . - - stop_ - - _BMRB_accession_number 5381 - _BMRB_flat_file_name bmr5381.str - _Entry_type new - _Submission_date 2002-06-02 - _Accession_date 2002-06-02 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 354 - - stop_ - - loop_ - _Related_BMRB_accession_number - _Relationship - - 5375 "BPTI 8A mutant." - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -NMR Structures of Two Variants of Bovine Pancreatic Trypsin Inhibitor (BPTI) -reveal Unexpected Influence of Mutations on Protein Structure and Stability -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code 22195730 - _PubMed_ID 12206780 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Cierpicki T. . . - 2 Otlewski J. . . - - stop_ - - _Journal_abbreviation "J. Mol. Biol." - _Journal_volume 321 - _Journal_issue 4 - _Page_first 647 - _Page_last 658 - _Year 2002 - - loop_ - _Keyword - - "BPTI" - "Kunitz fold" - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_anneal10_2 - _Saveframe_category molecular_system - - _Mol_system_name anneal2_3 - _Abbreviation_common BPTI_A16V - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - "pancreatic trypsin inhibitor" $BPTI_A16V - - stop_ - - _System_physical_state ? - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'all disulfide bound' - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1LD5 ? . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_BPTI_A16V - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "pancreatic trypsin inhibitor" - _Name_variant . - _Abbreviation_common BPTI_A16V - _Mol_thiol_state 'all disulfide bound' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 58 - _Mol_residue_sequence -; -RPDFCLEPPYTGPCRVRIIR -YFYNAKAGLCQTFVYGGCRA -KRNNFKSAEDCLRTCGGA -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 ARG 2 PRO 3 ASP 4 PHE 5 CYS - 6 LEU 7 GLU 8 PRO 9 PRO 10 TYR - 11 THR 12 GLY 13 PRO 14 CYS 15 ARG - 16 VAL 17 ARG 18 ILE 19 ILE 20 ARG - 21 TYR 22 PHE 23 TYR 24 ASN 25 ALA - 26 LYS 27 ALA 28 GLY 29 LEU 30 CYS - 31 GLN 32 THR 33 PHE 34 VAL 35 TYR - 36 GLY 37 GLY 38 CYS 39 ARG 40 ALA - 41 LYS 42 ARG 43 ASN 44 ASN 45 PHE - 46 LYS 47 SER 48 ALA 49 GLU 50 ASP - 51 CYS 52 LEU 53 ARG 54 THR 55 CYS - 56 GLY 57 GLY 58 ALA - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-04-29 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1LD5 "A Chain A, Structure Of Bpti Mutant A16v" 100.00 58 100 100 2e-30 - PDB 1EJM "B Chain B, Crystal Structure Of The BptiAla16leu Mutant In Complex With Bovine Trypsin" 100.00 58 98 100 4e-30 - - stop_ - -save_ - - - ######################################## - # Molecular bond linkage definitions # - ######################################## - -save_crosslink_bond_definitions - _Saveframe_category crosslink_bonds - - - loop_ - _Bond_order - _Bond_type - _Atom_one_mol_system_component_name - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_atom_name - _Atom_two_mol_system_component_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_atom_name - - single disulfide "pancreatic trypsin inhibitor" 5 CYS SG "pancreatic trypsin inhibitor" 55 CYS SG - single disulfide "pancreatic trypsin inhibitor" 14 CYS SG "pancreatic trypsin inhibitor" 38 CYS SG - single disulfide "pancreatic trypsin inhibitor" 30 CYS SG "pancreatic trypsin inhibitor" 51 CYS SG - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $BPTI_A16V Cow 9913 Eukaryota Metazoa Bos taurus - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $BPTI_A16V 'recombinant technology' "E. coli" Escherichia coli . . - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $BPTI_A16V 4 mM . - H2O 90 % . - D2O 10 % . - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_NMRPipe - _Saveframe_category software - - _Name NMRPipe - _Version 1.8 - - loop_ - _Task - - processing - - stop_ - - _Details -; -Delaglio, F.; Grzesiek, S.; Vuister, G.; Zhu, G.; Pfeifer, J.; Bax, A. -; - -save_ - - -save_Sparky - _Saveframe_category software - - _Name Sparky - _Version 3.95 - - loop_ - _Task - - "data analysis" - - stop_ - - _Details -; -Goddard, T.D.; Kneller, D.G. -; - -save_ - - -save_DYANA - _Saveframe_category software - - _Name DYANA - _Version 1.5 - - loop_ - _Task - - "structure solution" - - stop_ - - _Details "Guntert, P.; Mumenthaler, C.; Herrmann, T." - -save_ - - -save_CNS - _Saveframe_category software - - _Name CNS - _Version 1.0 - - loop_ - _Task - - refinement - - stop_ - - _Details -; -Brunger, A.T.; Adams, P.D.; Clore, G.M.; DeLano, W.L., Gros,P.; -Grosse-Kunstleve, R.W.; Jiang, J.S.; Kuszewski, J.; Nilges, M.; -Pannu, N.S.; Read, R.J.; Rice, L.M.; Simonson, T.; Warren, G.L. -; - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DRX - _Field_strength 500 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -2D TOCSY -2D NOESY -DQF-COSY -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_cond_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 3.1 . n/a - temperature 298 . K - 'ionic strength' 0 . M - pressure 1 . atm - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - . H 1 . ppm . . . . . . . - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_set_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_cond_1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name "pancreatic trypsin inhibitor" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 ARG HA H 4.38 . 1 - 2 1 ARG HB2 H 1.79 . 2 - 3 1 ARG HB3 H 1.89 . 2 - 4 1 ARG HG2 H 1.34 . 2 - 5 1 ARG HG3 H 1.48 . 2 - 6 1 ARG HD2 H 2.85 . 2 - 7 1 ARG HD3 H 3.08 . 2 - 8 1 ARG HE H 7.08 . 1 - 9 2 PRO HA H 4.32 . 1 - 10 2 PRO HB2 H 0.91 . 1 - 11 2 PRO HB3 H 2.03 . 1 - 12 2 PRO HG2 H 1.62 . 1 - 13 2 PRO HG3 H 1.88 . 1 - 14 2 PRO HD2 H 3.60 . 1 - 15 2 PRO HD3 H 3.74 . 1 - 16 3 ASP H H 8.94 . 1 - 17 3 ASP HA H 4.32 . 1 - 18 3 ASP HB2 H 2.93 . 1 - 19 3 ASP HB3 H 2.93 . 1 - 20 4 PHE H H 7.84 . 1 - 21 4 PHE HA H 4.59 . 1 - 22 4 PHE HB2 H 3.29 . 1 - 23 4 PHE HB3 H 3.01 . 1 - 24 4 PHE HD1 H 7.01 . 1 - 25 4 PHE HD2 H 7.01 . 1 - 26 4 PHE HE1 H 7.38 . 1 - 27 4 PHE HE2 H 7.38 . 1 - 28 4 PHE HZ H 7.33 . 1 - 29 5 CYS H H 7.46 . 1 - 30 5 CYS HA H 4.34 . 1 - 31 5 CYS HB2 H 2.77 . 2 - 32 5 CYS HB3 H 2.90 . 2 - 33 6 LEU H H 7.56 . 1 - 34 6 LEU HA H 4.50 . 1 - 35 6 LEU HB2 H 1.86 . 1 - 36 6 LEU HB3 H 1.86 . 1 - 37 6 LEU HG H 1.69 . 1 - 38 6 LEU HD1 H 0.96 . 1 - 39 6 LEU HD2 H 0.86 . 1 - 40 7 GLU H H 7.47 . 1 - 41 7 GLU HA H 4.63 . 1 - 42 7 GLU HB2 H 2.23 . 1 - 43 7 GLU HB3 H 2.23 . 1 - 44 7 GLU HG2 H 2.74 . 1 - 45 7 GLU HG3 H 2.74 . 1 - 46 8 PRO HA H 4.67 . 1 - 47 8 PRO HB2 H 1.86 . 1 - 48 8 PRO HB3 H 2.46 . 1 - 49 8 PRO HG2 H 2.14 . 1 - 50 8 PRO HG3 H 2.14 . 1 - 51 8 PRO HD2 H 3.72 . 2 - 52 8 PRO HD3 H 3.99 . 2 - 53 9 PRO HA H 3.71 . 1 - 54 9 PRO HB2 H 0.25 . 1 - 55 9 PRO HB3 H 0.05 . 1 - 56 9 PRO HG2 H 1.29 . 1 - 57 9 PRO HG3 H 0.23 . 1 - 58 9 PRO HD2 H 3.38 . 1 - 59 9 PRO HD3 H 2.99 . 1 - 60 10 TYR H H 7.81 . 1 - 61 10 TYR HA H 4.94 . 1 - 62 10 TYR HB2 H 2.96 . 1 - 63 10 TYR HB3 H 2.96 . 1 - 64 10 TYR HD1 H 7.33 . 1 - 65 10 TYR HD2 H 7.33 . 1 - 66 10 TYR HE1 H 7.09 . 1 - 67 10 TYR HE2 H 7.09 . 1 - 68 11 THR H H 9.02 . 1 - 69 11 THR HA H 4.53 . 1 - 70 11 THR HB H 4.05 . 1 - 71 11 THR HG2 H 1.38 . 1 - 72 12 GLY H H 7.23 . 1 - 73 12 GLY HA2 H 3.29 . 1 - 74 12 GLY HA3 H 3.90 . 1 - 75 13 PRO HA H 4.57 . 1 - 76 13 PRO HB2 H 2.12 . 2 - 77 13 PRO HB3 H 2.17 . 2 - 78 13 PRO HG2 H 1.98 . 1 - 79 13 PRO HG3 H 1.98 . 1 - 80 13 PRO HD2 H 3.59 . 2 - 81 13 PRO HD3 H 3.64 . 2 - 82 14 CYS H H 8.78 . 1 - 83 14 CYS HA H 4.50 . 1 - 84 14 CYS HB2 H 2.83 . 1 - 85 14 CYS HB3 H 3.43 . 1 - 86 15 ARG H H 8.26 . 1 - 87 15 ARG HA H 4.50 . 1 - 88 15 ARG HB2 H 1.54 . 2 - 89 15 ARG HB3 H 2.11 . 2 - 90 15 ARG HG2 H 1.46 . 2 - 91 15 ARG HG3 H 1.55 . 2 - 92 15 ARG HD2 H 3.13 . 1 - 93 15 ARG HD3 H 3.13 . 1 - 94 15 ARG HE H 7.09 . 1 - 95 16 VAL H H 8.21 . 1 - 96 16 VAL HA H 4.09 . 1 - 97 16 VAL HB H 1.87 . 1 - 98 16 VAL HG1 H 0.90 . 1 - 99 16 VAL HG2 H 0.84 . 1 - 100 17 ARG H H 7.77 . 1 - 101 17 ARG HA H 4.24 . 1 - 102 17 ARG HB2 H 1.57 . 2 - 103 17 ARG HB3 H 1.66 . 2 - 104 17 ARG HG2 H 1.25 . 2 - 105 17 ARG HG3 H 1.44 . 2 - 106 17 ARG HD2 H 3.10 . 2 - 107 17 ARG HD3 H 3.16 . 2 - 108 17 ARG HE H 7.25 . 1 - 109 18 ILE H H 8.44 . 1 - 110 18 ILE HA H 4.32 . 1 - 111 18 ILE HB H 1.86 . 1 - 112 18 ILE HG2 H 0.97 . 1 - 113 18 ILE HG12 H 0.96 . 2 - 114 18 ILE HG13 H 1.37 . 2 - 115 18 ILE HD1 H 0.77 . 1 - 116 19 ILE H H 8.67 . 1 - 117 19 ILE HA H 4.37 . 1 - 118 19 ILE HB H 1.94 . 1 - 119 19 ILE HG2 H 0.73 . 1 - 120 19 ILE HG12 H 1.39 . 2 - 121 19 ILE HG13 H 1.46 . 2 - 122 19 ILE HD1 H 0.68 . 1 - 123 20 ARG H H 8.47 . 1 - 124 20 ARG HA H 4.72 . 1 - 125 20 ARG HB2 H 0.87 . 1 - 126 20 ARG HB3 H 1.83 . 1 - 127 20 ARG HG2 H 1.31 . 2 - 128 20 ARG HG3 H 1.40 . 2 - 129 20 ARG HD2 H 3.03 . 2 - 130 20 ARG HD3 H 3.52 . 2 - 131 20 ARG HE H 7.48 . 1 - 132 21 TYR H H 9.19 . 1 - 133 21 TYR HA H 5.72 . 1 - 134 21 TYR HB2 H 2.72 . 1 - 135 21 TYR HB3 H 2.76 . 1 - 136 21 TYR HD1 H 6.74 . 1 - 137 21 TYR HD2 H 6.74 . 1 - 138 21 TYR HE1 H 6.81 . 1 - 139 21 TYR HE2 H 6.81 . 1 - 140 22 PHE H H 9.90 . 1 - 141 22 PHE HA H 5.26 . 1 - 142 22 PHE HB2 H 2.79 . 1 - 143 22 PHE HB3 H 2.93 . 1 - 144 22 PHE HD1 H 7.14 . 1 - 145 22 PHE HD2 H 7.14 . 1 - 146 22 PHE HE1 H 7.25 . 1 - 147 22 PHE HE2 H 7.25 . 1 - 148 22 PHE HZ H 7.33 . 1 - 149 23 TYR H H 10.58 . 1 - 150 23 TYR HA H 4.29 . 1 - 151 23 TYR HB2 H 2.75 . 1 - 152 23 TYR HB3 H 3.50 . 1 - 153 23 TYR HD1 H 7.16 . 1 - 154 23 TYR HD2 H 7.16 . 1 - 155 23 TYR HE1 H 6.34 . 1 - 156 23 TYR HE2 H 6.34 . 1 - 157 24 ASN H H 7.94 . 1 - 158 24 ASN HA H 4.58 . 1 - 159 24 ASN HB2 H 2.19 . 1 - 160 24 ASN HB3 H 2.83 . 1 - 161 24 ASN HD21 H 8.00 . 1 - 162 24 ASN HD22 H 7.15 . 1 - 163 25 ALA H H 8.74 . 1 - 164 25 ALA HA H 3.78 . 1 - 165 25 ALA HB H 1.58 . 1 - 166 26 LYS H H 7.99 . 1 - 167 26 LYS HA H 4.08 . 1 - 168 26 LYS HB2 H 1.90 . 1 - 169 26 LYS HB3 H 1.90 . 1 - 170 26 LYS HG2 H 1.46 . 2 - 171 26 LYS HG3 H 1.53 . 2 - 172 26 LYS HD2 H 1.73 . 1 - 173 26 LYS HD3 H 1.73 . 1 - 174 26 LYS HE2 H 3.04 . 1 - 175 26 LYS HE3 H 3.04 . 1 - 176 26 LYS HZ H 7.57 . 1 - 177 27 ALA H H 6.82 . 1 - 178 27 ALA HA H 4.29 . 1 - 179 27 ALA HB H 1.18 . 1 - 180 28 GLY H H 8.16 . 1 - 181 28 GLY HA2 H 3.62 . 1 - 182 28 GLY HA3 H 3.91 . 1 - 183 29 LEU H H 6.74 . 1 - 184 29 LEU HA H 4.64 . 1 - 185 29 LEU HB2 H 1.34 . 2 - 186 29 LEU HB3 H 1.64 . 2 - 187 29 LEU HG H 1.41 . 1 - 188 29 LEU HD1 H 0.78 . 1 - 189 29 LEU HD2 H 0.87 . 1 - 190 30 CYS H H 8.81 . 1 - 191 30 CYS HA H 5.52 . 1 - 192 30 CYS HB2 H 3.59 . 1 - 193 30 CYS HB3 H 2.66 . 1 - 194 31 GLN H H 8.90 . 1 - 195 31 GLN HA H 4.86 . 1 - 196 31 GLN HB2 H 1.74 . 1 - 197 31 GLN HB3 H 2.18 . 1 - 198 31 GLN HG2 H 1.90 . 2 - 199 31 GLN HG3 H 2.25 . 2 - 200 31 GLN HE21 H 7.03 . 2 - 201 31 GLN HE22 H 7.46 . 2 - 202 32 THR H H 8.09 . 1 - 203 32 THR HA H 5.30 . 1 - 204 32 THR HB H 4.05 . 1 - 205 32 THR HG2 H 0.60 . 1 - 206 33 PHE H H 9.41 . 1 - 207 33 PHE HA H 4.87 . 1 - 208 33 PHE HB2 H 2.94 . 1 - 209 33 PHE HB3 H 3.11 . 1 - 210 33 PHE HD1 H 7.07 . 1 - 211 33 PHE HD2 H 7.07 . 1 - 212 33 PHE HE1 H 7.13 . 1 - 213 33 PHE HE2 H 7.13 . 1 - 214 33 PHE HZ H 7.02 . 1 - 215 34 VAL H H 8.45 . 1 - 216 34 VAL HA H 3.95 . 1 - 217 34 VAL HB H 1.96 . 1 - 218 34 VAL HG1 H 0.69 . 1 - 219 34 VAL HG2 H 0.82 . 1 - 220 35 TYR H H 9.22 . 1 - 221 35 TYR HA H 4.86 . 1 - 222 35 TYR HB2 H 2.51 . 1 - 223 35 TYR HB3 H 2.64 . 1 - 224 35 TYR HD1 H 7.78 . 1 - 225 35 TYR HE1 H 6.79 . 1 - 226 35 TYR HE2 H 6.83 . 1 - 227 35 TYR HD2 H 6.73 . 1 - 228 35 TYR HH H 9.87 . 1 - 229 36 GLY H H 8.62 . 1 - 230 36 GLY HA2 H 3.23 . 2 - 231 36 GLY HA3 H 4.27 . 2 - 232 37 GLY H H 4.26 . 1 - 233 37 GLY HA2 H 2.87 . 1 - 234 37 GLY HA3 H 4.29 . 1 - 235 38 CYS H H 7.86 . 1 - 236 38 CYS HA H 4.95 . 1 - 237 38 CYS HB2 H 3.07 . 2 - 238 38 CYS HB3 H 3.94 . 2 - 239 39 ARG H H 9.13 . 1 - 240 39 ARG HA H 3.95 . 1 - 241 39 ARG HB2 H 2.25 . 2 - 242 39 ARG HB3 H 2.33 . 2 - 243 39 ARG HG2 H 1.57 . 2 - 244 39 ARG HG3 H 1.61 . 2 - 245 39 ARG HD2 H 3.19 . 2 - 246 39 ARG HD3 H 3.28 . 2 - 247 39 ARG HE H 7.33 . 1 - 248 40 ALA H H 7.42 . 1 - 249 40 ALA HA H 4.10 . 1 - 250 40 ALA HB H 1.19 . 1 - 251 41 LYS H H 8.33 . 1 - 252 41 LYS HA H 4.48 . 1 - 253 41 LYS HB2 H 1.68 . 1 - 254 41 LYS HB3 H 2.17 . 1 - 255 41 LYS HG2 H 1.48 . 1 - 256 41 LYS HG3 H 1.48 . 1 - 257 41 LYS HD2 H 1.23 . 2 - 258 41 LYS HD3 H 1.34 . 2 - 259 41 LYS HE2 H 2.09 . 1 - 260 41 LYS HE3 H 2.09 . 1 - 261 41 LYS HZ H 7.18 . 1 - 262 42 ARG H H 8.17 . 1 - 263 42 ARG HA H 3.68 . 1 - 264 42 ARG HB2 H 1.00 . 1 - 265 42 ARG HB3 H 0.42 . 1 - 266 42 ARG HG2 H 1.18 . 2 - 267 42 ARG HG3 H 1.46 . 2 - 268 42 ARG HD2 H 2.75 . 1 - 269 42 ARG HD3 H 2.75 . 1 - 270 42 ARG HE H 7.00 . 1 - 271 43 ASN H H 7.05 . 1 - 272 43 ASN HA H 5.05 . 1 - 273 43 ASN HB2 H 3.23 . 1 - 274 43 ASN HB3 H 3.31 . 1 - 275 43 ASN HD21 H 7.96 . 1 - 276 43 ASN HD22 H 7.95 . 1 - 277 44 ASN H H 6.74 . 1 - 278 44 ASN HA H 4.91 . 1 - 279 44 ASN HB2 H 2.53 . 2 - 280 44 ASN HB3 H 2.81 . 2 - 281 44 ASN HD21 H 7.86 . 1 - 282 44 ASN HD22 H 3.41 . 1 - 283 45 PHE H H 10.01 . 1 - 284 45 PHE HA H 5.15 . 1 - 285 45 PHE HB2 H 2.81 . 1 - 286 45 PHE HB3 H 3.39 . 1 - 287 45 PHE HD1 H 7.38 . 1 - 288 45 PHE HD2 H 7.38 . 1 - 289 45 PHE HZ H 7.66 . 1 - 290 46 LYS H H 9.87 . 1 - 291 46 LYS HA H 4.36 . 1 - 292 46 LYS HB2 H 1.95 . 2 - 293 46 LYS HB3 H 2.10 . 2 - 294 46 LYS HG2 H 1.46 . 2 - 295 46 LYS HG3 H 1.64 . 2 - 296 46 LYS HD2 H 1.79 . 1 - 297 46 LYS HD3 H 1.79 . 1 - 298 46 LYS HE2 H 3.05 . 1 - 299 46 LYS HE3 H 3.05 . 1 - 300 46 LYS HZ H 7.61 . 1 - 301 47 SER H H 7.48 . 1 - 302 47 SER HA H 4.58 . 1 - 303 47 SER HB2 H 4.09 . 1 - 304 47 SER HB3 H 3.85 . 1 - 305 48 ALA H H 8.19 . 1 - 306 48 ALA HA H 3.13 . 1 - 307 48 ALA HB H 1.05 . 1 - 308 49 GLU H H 8.36 . 1 - 309 49 GLU HA H 3.94 . 1 - 310 49 GLU HB2 H 1.88 . 2 - 311 49 GLU HB3 H 2.06 . 2 - 312 49 GLU HG2 H 2.42 . 2 - 313 49 GLU HG3 H 2.48 . 2 - 314 50 ASP H H 7.85 . 1 - 315 50 ASP HA H 4.31 . 1 - 316 50 ASP HB2 H 2.82 . 2 - 317 50 ASP HB3 H 3.01 . 2 - 318 51 CYS H H 7.02 . 1 - 319 51 CYS HA H 1.79 . 1 - 320 51 CYS HB2 H 2.87 . 1 - 321 51 CYS HB3 H 3.24 . 1 - 322 52 LEU H H 8.59 . 1 - 323 52 LEU HA H 3.70 . 1 - 324 52 LEU HB2 H 1.52 . 2 - 325 52 LEU HB3 H 1.69 . 2 - 326 52 LEU HG H 1.69 . 1 - 327 52 LEU HD1 H 0.87 . 2 - 328 52 LEU HD2 H 0.90 . 2 - 329 53 ARG H H 8.34 . 1 - 330 53 ARG HA H 3.96 . 1 - 331 53 ARG HB2 H 1.85 . 2 - 332 53 ARG HB3 H 1.91 . 2 - 333 53 ARG HG2 H 1.64 . 2 - 334 53 ARG HG3 H 1.75 . 2 - 335 53 ARG HD2 H 3.21 . 1 - 336 53 ARG HD3 H 3.21 . 1 - 337 53 ARG HE H 7.19 . 1 - 338 54 THR H H 7.40 . 1 - 339 54 THR HA H 4.10 . 1 - 340 54 THR HB H 3.97 . 1 - 341 54 THR HG2 H 1.63 . 1 - 342 55 CYS H H 8.28 . 1 - 343 55 CYS HA H 4.64 . 1 - 344 55 CYS HB2 H 2.08 . 2 - 345 55 CYS HB3 H 2.27 . 2 - 346 56 GLY H H 7.93 . 1 - 347 56 GLY HA2 H 3.79 . 2 - 348 56 GLY HA3 H 3.86 . 2 - 349 57 GLY H H 8.25 . 1 - 350 57 GLY HA2 H 3.89 . 2 - 351 57 GLY HA3 H 3.94 . 2 - 352 58 ALA H H 8.16 . 1 - 353 58 ALA HA H 4.17 . 1 - 354 58 ALA HB H 1.37 . 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr5475.str.corr b/train_model/shifts/bmr5475.str.corr deleted file mode 100644 index 9eb36cf..0000000 --- a/train_model/shifts/bmr5475.str.corr +++ /dev/null @@ -1,956 +0,0 @@ -data_5475 - -#Corrected using PDB structure: 1PCS_ -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 14 L HA 4.07 4.82 -# 34 N HA 4.02 4.94 -# 38 P HA 4.03 4.89 -# 40 N HA 4.55 5.45 -# 93 G HA 4.68 3.80 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#0.03 N/A N/A N/A N/A N/A -# -#bmr5475.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr5475.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.06 N/A N/A N/A N/A N/A -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.687 N/A N/A N/A N/A N/A -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.194 N/A N/A N/A N/A N/A -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Homology predicted structure and comparison with the secondary structure from -NMR data for plastocyanin from the cyanobacterium synechocystis sp. PCC 6803 -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Monleon Daniel . . - 2 Celda Bernardo . . - 3 Donaire Antonio . . - - stop_ - - _BMRB_accession_number 5475 - _BMRB_flat_file_name bmr5475.str - _Entry_type new - _Submission_date 2002-07-24 - _Accession_date 2002-07-25 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 452 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Homology predicted structure and comparison with the secondary structure from -NMR data for plastocyanin from the cyanobacterium synechocystis sp. PCC 6803 -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code . - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Donaire Antonio . . - 2 Monleon Daniel . . - 3 Celda Bernardo . . - - stop_ - - _Journal_abbreviation "Inorg. Chim. Acta" - _Journal_volume 275-276 - _Page_first 73 - _Page_last 89 - _Year 1998 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_plastocyanin_synechocystis - _Saveframe_category molecular_system - - _Mol_system_name "plastocyanin synechocistys PCC 6803" - _Abbreviation_common "plastocyanin synechocystis" - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - "plastocyanin synechocystis" $plasto - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'all free' - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1M9W . . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_plasto - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "plastocyanin synechocystis" - _Name_variant . - _Abbreviation_common plasto - _Mol_thiol_state 'all free' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 98 - _Mol_residue_sequence -; -ANATVKMGSDSGALVFEPST -VTIKAGEEVKWVNNKLSPHN -IVFAADGVDADTAAKLSHKG -LAFAAGESFTSTFTEPGTYT -YYCEPHRGAGMVGKVVVE -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 ALA 2 ASN 3 ALA 4 THR 5 VAL - 6 LYS 7 MET 8 GLY 9 SER 10 ASP - 11 SER 12 GLY 13 ALA 14 LEU 15 VAL - 16 PHE 17 GLU 18 PRO 19 SER 20 THR - 21 VAL 22 THR 23 ILE 24 LYS 25 ALA - 26 GLY 27 GLU 28 GLU 29 VAL 30 LYS - 31 TRP 32 VAL 33 ASN 34 ASN 35 LYS - 36 LEU 37 SER 38 PRO 39 HIS 40 ASN - 41 ILE 42 VAL 43 PHE 44 ALA 45 ALA - 46 ASP 47 GLY 48 VAL 49 ASP 50 ALA - 51 ASP 52 THR 53 ALA 54 ALA 55 LYS - 56 LEU 57 SER 58 HIS 59 LYS 60 GLY - 61 LEU 62 ALA 63 PHE 64 ALA 65 ALA - 66 GLY 67 GLU 68 SER 69 PHE 70 THR - 71 SER 72 THR 73 PHE 74 THR 75 GLU - 76 PRO 77 GLY 78 THR 79 TYR 80 THR - 81 TYR 82 TYR 83 CYS 84 GLU 85 PRO - 86 HIS 87 ARG 88 GLY 89 ALA 90 GLY - 91 MET 92 VAL 93 GLY 94 LYS 95 VAL - 96 VAL 97 VAL 98 GLU - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-01 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1M9W "A Chain A, Study Of Electrostatic PotentialSurface Distribution Using High Resolution Side-ChainConformation Determined By Nmr" 100.00 98 100 100 5e-51 - PDB 1J5C "A Chain A, Solution Structure Of OxidizedParamagnetic Cu(Ii) Plastocyanin From SynechocystisPcc6803" 100.00 98 99 100 3e-50 - PDB 1J5D "A Chain A, Solution Structure Of OxidizedParamagnetic Cu(Ii) Plastocyanin From SynechocystisPcc6803-Minimized Average Structure" 100.00 98 99 100 10e-51 - PDB 1JXD "A Chain A, Solution Structure Of ReducedCu(I) Plastocyanin From Synechocystis Pcc6803" 100.00 98 99 100 10e-51 - PDB 1JXF "A Chain A, Solution Structure Of ReducedCu(I) Plastocyanin From Synechocystis Pcc6803" 100.00 98 99 100 3e-50 - DBJ BAA10227.1 "plastocyanin [Synechocystis sp. PCC6803]" 77.78 126 100 100 5e-51 - EMBL CAA38038.1 "plastocyanin [Synechocystis sp. PCC 6803]" 77.78 126 100 100 5e-51 - PIR S76375 "plastocyanin precursor [validated] -Synechocystis sp. (strain PCC 6803)" 77.78 126 100 100 5e-51 - REF NP_442157.1 "plastocyanin [Synechocystis sp. PCC6803]" 77.78 126 100 100 5e-51 - SWISS-PROT P21697 "PLAS_SYNY3 Plastocyanin precursor" 77.78 126 100 100 5e-51 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $plasto "Synechocystis sp." 1143 Archaea . Cyanobacterium synechocystis - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $plasto 'purified from the natural source' . . . . . - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $plasto 4.0 mM . - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_gifa - _Saveframe_category software - - _Name gifa - _Version 4 - - loop_ - _Task - - processing - analysis - - stop_ - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model Unity - _Field_strength 400 - -save_ - - -save_NMR_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DRX - _Field_strength 600 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -DQF-COSY -H,H-TOCSY -2D-NOESY -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_condition_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 5.4 0.2 n/a - temperature 303 1 K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chem_shift_set_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $condition_1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name "plastocyanin synechocystis" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 ALA HA H 4.02 0.01 1 - 2 1 ALA HB H 1.50 0.01 1 - 3 2 ASN H H 8.44 0.01 1 - 4 2 ASN HA H 4.82 0.01 1 - 5 2 ASN HB2 H 1.20 0.01 1 - 6 2 ASN HD21 H 7.52 0.01 2 - 7 2 ASN HD22 H 6.82 0.01 2 - 8 3 ALA H H 8.05 0.01 1 - 9 3 ALA HA H 4.11 0.01 1 - 10 3 ALA HB H 1.20 0.01 1 - 11 4 THR H H 8.15 0.01 1 - 12 4 THR HA H 5.21 0.01 1 - 13 4 THR HB H 3.76 0.01 1 - 14 4 THR HG2 H 0.97 0.01 1 - 15 5 VAL H H 9.34 0.01 1 - 16 5 VAL HA H 4.45 0.01 1 - 17 5 VAL HB H 1.42 0.01 1 - 18 5 VAL HG1 H 1.10 0.01 2 - 19 5 VAL HG2 H 0.45 0.01 2 - 20 6 LYS H H 9.07 0.01 1 - 21 6 LYS HA H 4.75 0.01 1 - 22 6 LYS HB2 H 1.92 0.01 1 - 23 6 LYS HG2 H 1.62 0.01 1 - 24 6 LYS HD2 H 1.82 0.01 1 - 25 6 LYS HE2 H 2.92 0.01 1 - 26 7 MET H H 8.71 0.01 1 - 27 7 MET HA H 4.16 0.01 1 - 28 7 MET HB2 H 1.78 0.01 1 - 29 7 MET HG2 H 2.58 0.01 1 - 30 8 GLY H H 7.63 0.01 1 - 31 8 GLY HA2 H 4.80 0.01 1 - 32 8 GLY HA3 H 3.81 0.01 1 - 33 9 SER H H 8.49 0.01 1 - 34 9 SER HA H 4.48 0.01 1 - 35 9 SER HB2 H 4.30 0.01 2 - 36 9 SER HB3 H 3.65 0.01 2 - 37 10 ASP H H 9.37 0.01 1 - 38 10 ASP HA H 4.23 0.01 1 - 39 10 ASP HB2 H 2.66 0.01 2 - 40 10 ASP HB3 H 2.72 0.01 2 - 41 11 SER H H 8.03 0.01 1 - 42 11 SER HA H 4.35 0.01 1 - 43 11 SER HB2 H 4.01 0.01 2 - 44 11 SER HB3 H 3.82 0.01 2 - 45 12 GLY H H 8.04 0.01 1 - 46 12 GLY HA2 H 4.15 0.01 1 - 47 12 GLY HA3 H 3.30 0.01 1 - 48 13 ALA H H 7.68 0.01 1 - 49 13 ALA HA H 4.48 0.01 1 - 50 13 ALA HB H 1.25 0.01 1 - 51 14 LEU H H 8.46 0.01 1 - 52 14 LEU HA H 4.04 0.01 1 - 53 14 LEU HB2 H 1.48 0.01 2 - 54 14 LEU HB3 H 1.60 0.01 2 - 55 14 LEU HG H 1.08 0.01 1 - 56 14 LEU HD1 H 0.14 0.01 2 - 57 14 LEU HD2 H 0.67 0.01 2 - 58 15 VAL H H 7.36 0.01 1 - 59 15 VAL HA H 4.78 0.01 1 - 60 15 VAL HB H 2.18 0.01 1 - 61 15 VAL HG1 H 0.80 0.01 2 - 62 15 VAL HG2 H 0.58 0.01 2 - 63 16 PHE H H 8.87 0.01 1 - 64 16 PHE HA H 5.08 0.01 1 - 65 16 PHE HB2 H 2.42 0.01 1 - 66 16 PHE HB3 H 3.04 0.01 1 - 67 16 PHE HD1 H 6.90 0.01 1 - 68 16 PHE HE1 H 6.97 0.01 1 - 69 16 PHE HZ H 7.52 0.01 1 - 70 17 GLU H H 8.86 0.01 1 - 71 17 GLU HA H 4.97 0.01 1 - 72 17 GLU HB2 H 1.62 0.01 1 - 73 17 GLU HB3 H 2.02 0.01 1 - 74 17 GLU HG2 H 2.12 0.01 1 - 75 18 PRO HA H 5.02 0.01 1 - 76 18 PRO HB2 H 2.24 0.01 1 - 77 18 PRO HB3 H 2.58 0.01 1 - 78 18 PRO HG2 H 2.02 0.01 2 - 79 18 PRO HG3 H 1.62 0.01 2 - 80 18 PRO HD2 H 3.74 0.01 2 - 81 18 PRO HD3 H 3.94 0.01 2 - 82 19 SER H H 8.63 0.01 1 - 83 19 SER HA H 4.15 0.01 1 - 84 19 SER HB2 H 4.33 0.01 1 - 85 20 THR H H 7.66 0.01 1 - 86 20 THR HA H 5.24 0.01 1 - 87 20 THR HB H 3.87 0.01 1 - 88 20 THR HG2 H 1.03 0.01 1 - 89 21 VAL H H 7.80 0.01 1 - 90 21 VAL HA H 4.58 0.01 1 - 91 21 VAL HB H 1.85 0.01 1 - 92 21 VAL HG1 H 0.76 0.01 2 - 93 21 VAL HG2 H 0.70 0.01 2 - 94 22 THR H H 8.27 0.01 1 - 95 22 THR HA H 5.55 0.01 1 - 96 22 THR HB H 3.82 0.01 1 - 97 22 THR HG2 H 1.00 0.01 1 - 98 23 ILE H H 9.07 0.01 1 - 99 23 ILE HA H 4.70 0.01 1 - 100 23 ILE HB H 2.22 0.01 1 - 101 23 ILE HG12 H 1.02 0.01 1 - 102 23 ILE HG2 H 0.40 0.01 1 - 103 23 ILE HD1 H 0.72 0.01 1 - 104 24 LYS H H 8.48 0.01 1 - 105 24 LYS HA H 4.86 0.01 1 - 106 24 LYS HB2 H 1.40 0.01 1 - 107 24 LYS HB3 H 1.48 0.01 1 - 108 24 LYS HG2 H 1.60 0.01 1 - 109 24 LYS HD2 H 1.76 0.01 1 - 110 24 LYS HE2 H 2.95 0.01 1 - 111 25 ALA H H 8.38 0.01 1 - 112 25 ALA HA H 3.66 0.01 1 - 113 25 ALA HB H 1.25 0.01 1 - 114 26 GLY H H 9.41 0.01 1 - 115 26 GLY HA2 H 4.32 0.01 1 - 116 26 GLY HA3 H 3.27 0.01 1 - 117 27 GLU H H 8.04 0.01 1 - 118 27 GLU HA H 4.42 0.01 1 - 119 27 GLU HB2 H 2.19 0.01 1 - 120 27 GLU HG2 H 2.70 0.01 1 - 121 28 GLU H H 7.90 0.01 1 - 122 28 GLU HA H 5.38 0.01 1 - 123 28 GLU HB3 H 1.76 0.01 1 - 124 28 GLU HB2 H 1.66 0.01 1 - 125 28 GLU HG2 H 2.06 0.01 2 - 126 28 GLU HG3 H 1.99 0.01 2 - 127 29 VAL H H 8.30 0.01 1 - 128 29 VAL HA H 4.12 0.01 1 - 129 29 VAL HB H 1.18 0.01 1 - 130 29 VAL HG1 H 0.48 0.01 2 - 131 29 VAL HG2 H -0.62 0.01 2 - 132 30 LYS H H 8.11 0.01 1 - 133 30 LYS HA H 5.23 0.01 1 - 134 30 LYS HB2 H 1.70 0.01 1 - 135 30 LYS HB3 H 1.50 0.01 1 - 136 30 LYS HG2 H 1.90 0.01 1 - 137 30 LYS HE2 H 2.78 0.01 1 - 138 31 TRP H H 9.57 0.01 1 - 139 31 TRP HA H 5.63 0.01 1 - 140 31 TRP HB2 H 3.00 0.01 1 - 141 31 TRP HB3 H 3.10 0.01 1 - 142 31 TRP HD1 H 6.65 0.01 1 - 143 31 TRP HE1 H 8.99 0.01 1 - 144 31 TRP HE3 H 7.38 0.01 1 - 145 31 TRP HZ2 H 6.12 0.01 1 - 146 31 TRP HZ3 H 7.15 0.01 1 - 147 31 TRP HH2 H 6.97 0.01 1 - 148 32 VAL H H 8.92 0.01 1 - 149 32 VAL HA H 4.48 0.01 1 - 150 32 VAL HB H 1.75 0.01 1 - 151 32 VAL HG1 H 0.78 0.01 1 - 152 33 ASN H H 9.31 0.01 1 - 153 33 ASN HA H 4.75 0.01 1 - 154 33 ASN HB2 H 3.20 0.01 1 - 155 33 ASN HB3 H 2.46 0.01 1 - 156 33 ASN HD21 H 6.78 0.01 2 - 157 33 ASN HD22 H 5.76 0.01 2 - 158 34 ASN H H 8.49 0.01 1 - 159 34 ASN HA H 3.99 0.01 1 - 160 34 ASN HB2 H 2.25 0.01 1 - 161 35 LYS H H 7.85 0.01 1 - 162 35 LYS HA H 4.58 0.01 1 - 163 35 LYS HB2 H 1.55 0.01 2 - 164 35 LYS HB3 H 1.42 0.01 2 - 165 35 LYS HG2 H 1.28 0.01 1 - 166 35 LYS HD2 H 1.74 0.01 1 - 167 35 LYS HE2 H 2.98 0.01 1 - 168 36 LEU H H 9.19 0.01 1 - 169 36 LEU HA H 3.85 0.01 1 - 170 36 LEU HB2 H 1.80 0.01 1 - 171 36 LEU HG H 1.62 0.01 1 - 172 37 SER H H 7.33 0.01 1 - 173 37 SER HA H 4.00 0.01 1 - 174 37 SER HB2 H 3.93 0.01 1 - 175 38 PRO HA H 4.00 0.01 1 - 176 38 PRO HB2 H 1.80 0.01 1 - 177 38 PRO HG2 H 1.24 0.01 2 - 178 38 PRO HG3 H 1.50 0.01 2 - 179 38 PRO HD2 H 2.42 0.01 2 - 180 38 PRO HD3 H 2.64 0.01 2 - 181 39 HIS H H 6.80 0.01 1 - 182 39 HIS HA H 5.81 0.01 1 - 183 39 HIS HB3 H 3.65 0.01 1 - 184 39 HIS HB2 H 2.50 0.01 1 - 185 39 HIS HD2 H 7.38 0.01 1 - 186 39 HIS HE1 H 6.38 0.01 1 - 187 39 HIS HE2 H 11.56 0.01 1 - 188 40 ASN H H 9.46 0.01 1 - 189 40 ASN HA H 4.52 0.01 1 - 190 40 ASN HB2 H 2.64 0.01 1 - 191 41 ILE H H 6.73 0.01 1 - 192 41 ILE HA H 3.98 0.01 1 - 193 41 ILE HB H 0.99 0.01 1 - 194 41 ILE HG12 H 0.50 0.01 2 - 195 41 ILE HG13 H 0.28 0.01 2 - 196 41 ILE HG2 H -0.68 0.01 1 - 197 41 ILE HD1 H -0.15 0.01 1 - 198 42 VAL H H 8.93 0.01 1 - 199 42 VAL HA H 3.85 0.01 1 - 200 42 VAL HB H 1.08 0.01 1 - 201 42 VAL HG1 H 0.61 0.01 2 - 202 42 VAL HG2 H 0.56 0.01 2 - 203 43 PHE H H 8.25 0.01 1 - 204 43 PHE HA H 4.38 0.01 1 - 205 43 PHE HB2 H 3.00 0.01 2 - 206 43 PHE HB3 H 2.82 0.01 2 - 207 43 PHE HD1 H 7.12 0.01 1 - 208 43 PHE HE1 H 6.95 0.01 1 - 209 43 PHE HZ H 7.02 0.01 1 - 210 44 ALA H H 8.44 0.01 1 - 211 44 ALA HA H 4.38 0.01 1 - 212 44 ALA HB H 1.39 0.01 1 - 213 45 ALA H H 8.61 0.01 1 - 214 45 ALA HA H 4.48 0.01 1 - 215 45 ALA HB H 1.33 0.01 1 - 216 46 ASP H H 7.48 0.01 1 - 217 46 ASP HA H 4.78 0.01 1 - 218 46 ASP HB2 H 2.52 0.01 2 - 219 46 ASP HB3 H 2.68 0.01 2 - 220 47 GLY H H 8.81 0.01 1 - 221 47 GLY HA2 H 4.12 0.01 1 - 222 47 GLY HA3 H 3.70 0.01 1 - 223 48 VAL H H 7.19 0.01 1 - 224 48 VAL HA H 4.38 0.01 1 - 225 48 VAL HB H 2.09 0.01 1 - 226 48 VAL HG1 H 0.94 0.01 2 - 227 48 VAL HG2 H 0.98 0.01 2 - 228 49 ASP H H 8.23 0.01 1 - 229 49 ASP HA H 4.53 0.01 1 - 230 49 ASP HB2 H 2.72 0.01 2 - 231 49 ASP HB3 H 2.91 0.01 2 - 232 50 ALA H H 8.76 0.01 1 - 233 50 ALA HA H 3.95 0.01 1 - 234 50 ALA HB H 1.46 0.01 1 - 235 51 ASP H H 8.50 0.01 1 - 236 51 ASP HA H 4.42 0.01 1 - 237 51 ASP HB2 H 2.72 0.01 2 - 238 51 ASP HB3 H 2.62 0.01 2 - 239 52 THR H H 8.21 0.01 1 - 240 52 THR HA H 4.20 0.01 1 - 241 52 THR HB H 3.70 0.01 1 - 242 52 THR HG2 H 1.16 0.01 1 - 243 53 ALA H H 8.26 0.01 1 - 244 53 ALA HA H 4.10 0.01 1 - 245 53 ALA HB H 1.27 0.01 1 - 246 54 ALA H H 8.02 0.01 1 - 247 54 ALA HA H 4.03 0.01 1 - 248 54 ALA HB H 1.52 0.01 1 - 249 55 LYS H H 7.72 0.01 1 - 250 55 LYS HA H 3.98 0.01 1 - 251 55 LYS HB2 H 1.85 0.01 1 - 252 55 LYS HG2 H 1.46 0.01 1 - 253 55 LYS HD2 H 1.56 0.01 1 - 254 55 LYS HE2 H 2.88 0.01 1 - 255 56 LEU H H 7.19 0.01 1 - 256 56 LEU HA H 3.69 0.01 1 - 257 56 LEU HB2 H 1.36 0.01 1 - 258 56 LEU HG H 0.90 0.01 1 - 259 56 LEU HD1 H -0.02 0.01 2 - 260 56 LEU HD2 H -0.38 0.01 2 - 261 57 SER H H 6.97 0.01 1 - 262 57 SER HA H 4.05 0.01 1 - 263 58 HIS H H 9.45 0.01 1 - 264 58 HIS HA H 4.32 0.01 1 - 265 58 HIS HB2 H 2.20 0.01 1 - 266 58 HIS HD1 H 6.32 0.01 1 - 267 58 HIS HE1 H 8.71 0.01 1 - 268 59 LYS H H 8.56 0.01 1 - 269 59 LYS HA H 3.71 0.01 1 - 270 59 LYS HB2 H 1.74 0.01 1 - 271 59 LYS HB3 H 1.62 0.01 1 - 272 59 LYS HG2 H 1.32 0.01 1 - 273 59 LYS HD2 H 1.62 0.01 1 - 274 59 LYS HE2 H 2.88 0.01 1 - 275 60 GLY H H 8.27 0.01 1 - 276 60 GLY HA2 H 3.92 0.01 1 - 277 60 GLY HA3 H 3.56 0.01 1 - 278 61 LEU H H 7.98 0.01 1 - 279 61 LEU HA H 4.04 0.01 1 - 280 61 LEU HB2 H 1.70 0.01 2 - 281 61 LEU HB3 H 1.74 0.01 2 - 282 61 LEU HG H 1.60 0.01 1 - 283 61 LEU HD1 H 0.89 0.01 2 - 284 61 LEU HD2 H 0.58 0.01 2 - 285 62 ALA H H 8.97 0.01 1 - 286 62 ALA HA H 4.57 0.01 1 - 287 62 ALA HB H 1.18 0.01 1 - 288 63 PHE H H 8.56 0.01 1 - 289 63 PHE HA H 4.46 0.01 1 - 290 63 PHE HB2 H 3.06 0.01 2 - 291 63 PHE HB3 H 2.91 0.01 2 - 292 63 PHE HD1 H 7.24 0.01 1 - 293 63 PHE HE1 H 7.29 0.01 1 - 294 63 PHE HZ H 7.29 0.01 1 - 295 64 ALA H H 8.71 0.01 1 - 296 64 ALA HA H 4.52 0.01 1 - 297 64 ALA HB H 1.44 0.01 1 - 298 65 ALA H H 8.90 0.01 1 - 299 65 ALA HA H 4.00 0.01 1 - 300 65 ALA HB H 1.42 0.01 1 - 301 66 GLY H H 8.81 0.01 1 - 302 66 GLY HA2 H 4.28 0.01 1 - 303 66 GLY HA3 H 3.55 0.01 1 - 304 67 GLU H H 7.56 0.01 1 - 305 67 GLU HA H 4.11 0.01 1 - 306 67 GLU HB2 H 2.12 0.01 2 - 307 67 GLU HB3 H 1.94 0.01 2 - 308 67 GLU HG2 H 2.35 0.01 2 - 309 67 GLU HG3 H 2.20 0.01 2 - 310 68 SER H H 8.24 0.01 1 - 311 68 SER HA H 5.76 0.01 1 - 312 68 SER HB2 H 3.70 0.01 1 - 313 68 SER HB3 H 3.57 0.01 1 - 314 69 PHE H H 8.65 0.01 1 - 315 69 PHE HA H 4.93 0.01 1 - 316 69 PHE HB3 H 1.80 0.01 1 - 317 69 PHE HB2 H 2.51 0.01 1 - 318 69 PHE HD1 H 6.97 0.01 1 - 319 69 PHE HE1 H 7.11 0.01 1 - 320 69 PHE HZ H 7.27 0.01 1 - 321 70 THR H H 8.69 0.01 1 - 322 70 THR HA H 5.97 0.01 1 - 323 70 THR HB H 3.96 0.01 1 - 324 70 THR HG2 H 1.05 0.01 1 - 325 71 SER H H 8.94 0.01 1 - 326 71 SER HA H 5.04 0.01 1 - 327 71 SER HB2 H 3.50 0.01 1 - 328 71 SER HB3 H 3.83 0.01 1 - 329 72 THR H H 8.36 0.01 1 - 330 72 THR HA H 4.56 0.01 1 - 331 72 THR HB H 3.68 0.01 1 - 332 72 THR HG2 H 0.89 0.01 1 - 333 73 PHE H H 8.10 0.01 1 - 334 73 PHE HA H 4.24 0.01 1 - 335 73 PHE HB2 H 2.78 0.01 1 - 336 73 PHE HB3 H 2.42 0.01 1 - 337 73 PHE HD1 H 6.32 0.01 1 - 338 73 PHE HE1 H 6.51 0.01 1 - 339 73 PHE HZ H 7.10 0.01 1 - 340 74 THR H H 8.17 0.01 1 - 341 74 THR HA H 3.98 0.01 1 - 342 74 THR HB H 3.82 0.01 1 - 343 74 THR HG2 H 1.08 0.01 1 - 344 75 GLU H H 8.11 0.01 1 - 345 75 GLU HA H 5.07 0.01 1 - 346 75 GLU HB2 H 1.88 0.01 1 - 347 75 GLU HB3 H 2.04 0.01 1 - 348 75 GLU HG2 H 2.30 0.01 1 - 349 76 PRO HA H 4.30 0.01 1 - 350 76 PRO HB2 H 2.15 0.01 2 - 351 76 PRO HB3 H 2.35 0.01 2 - 352 76 PRO HG2 H 1.94 0.01 2 - 353 76 PRO HG3 H 1.92 0.01 2 - 354 76 PRO HD2 H 3.78 0.01 2 - 355 76 PRO HD3 H 3.82 0.01 2 - 356 77 GLY H H 8.99 0.01 1 - 357 77 GLY HA2 H 4.17 0.01 1 - 358 77 GLY HA3 H 3.83 0.01 1 - 359 78 THR H H 8.02 0.01 1 - 360 78 THR HA H 5.00 0.01 1 - 361 78 THR HB H 3.89 0.01 1 - 362 78 THR HG2 H 1.10 0.01 1 - 363 79 TYR H H 9.69 0.01 1 - 364 79 TYR HA H 4.97 0.01 1 - 365 79 TYR HB3 H 3.42 0.01 1 - 366 79 TYR HB2 H 3.32 0.01 1 - 367 79 TYR HD1 H 7.08 0.01 1 - 368 79 TYR HE1 H 6.62 0.01 1 - 369 80 THR H H 9.31 0.01 1 - 370 80 THR HA H 5.03 0.01 1 - 371 80 THR HB H 4.20 0.01 1 - 372 80 THR HG2 H 1.23 0.01 1 - 373 81 TYR H H 8.68 0.01 1 - 374 81 TYR HA H 5.15 0.01 1 - 375 81 TYR HB2 H 3.08 0.01 2 - 376 81 TYR HB3 H 2.96 0.01 2 - 377 81 TYR HD1 H 6.64 0.01 1 - 378 81 TYR HE1 H 6.55 0.01 1 - 379 82 TYR H H 8.50 0.01 1 - 380 82 TYR HA H 5.15 0.01 1 - 381 82 TYR HB2 H 3.50 0.01 1 - 382 82 TYR HB3 H 3.70 0.01 1 - 383 82 TYR HD1 H 7.15 0.01 1 - 384 82 TYR HE1 H 6.94 0.01 1 - 385 83 CYS H H 7.60 0.01 1 - 386 83 CYS HA H 5.22 0.01 1 - 387 83 CYS HB2 H 3.42 0.01 1 - 388 83 CYS HB3 H 2.95 0.01 1 - 389 84 GLU H H 9.90 0.01 1 - 390 84 GLU HA H 4.28 0.01 1 - 391 84 GLU HB2 H 2.32 0.01 1 - 392 84 GLU HG2 H 2.55 0.01 1 - 393 85 PRO HA H 5.12 0.01 1 - 394 85 PRO HB2 H 1.50 0.01 1 - 395 85 PRO HB3 H 1.64 0.01 1 - 396 85 PRO HG2 H 1.10 0.01 1 - 397 85 PRO HD2 H 3.24 0.01 1 - 398 86 HIS H H 8.24 0.01 1 - 399 86 HIS HA H 4.57 0.01 1 - 400 86 HIS HB2 H 2.76 0.01 1 - 401 87 ARG H H 8.02 0.01 1 - 402 87 ARG HA H 4.08 0.01 1 - 403 87 ARG HB2 H 1.56 0.01 2 - 404 87 ARG HB3 H 1.12 0.01 2 - 405 88 GLY H H 9.05 0.01 1 - 406 88 GLY HA2 H 3.87 0.01 1 - 407 88 GLY HA3 H 4.37 0.01 1 - 408 89 ALA H H 7.45 0.01 1 - 409 89 ALA HA H 4.60 0.01 1 - 410 89 ALA HB H 1.60 0.01 1 - 411 90 GLY H H 8.15 0.01 1 - 412 90 GLY HA2 H 5.10 0.01 1 - 413 90 GLY HA3 H 3.85 0.01 1 - 414 91 MET H H 7.19 0.01 1 - 415 91 MET HA H 4.51 0.01 1 - 416 91 MET HB2 H 2.15 0.01 2 - 417 91 MET HB3 H 2.55 0.01 2 - 418 91 MET HG2 H 1.53 0.01 1 - 419 92 VAL H H 7.76 0.01 1 - 420 92 VAL HA H 4.95 0.01 1 - 421 92 VAL HB H 2.10 0.01 1 - 422 92 VAL HG1 H 0.84 0.01 2 - 423 92 VAL HG2 H 0.94 0.01 2 - 424 93 GLY H H 8.48 0.01 1 - 425 93 GLY HA2 H 5.05 0.01 1 - 426 93 GLY HA3 H 4.25 0.01 1 - 427 94 LYS H H 8.67 0.01 1 - 428 94 LYS HA H 5.48 0.01 1 - 429 94 LYS HB2 H 1.78 0.01 1 - 430 94 LYS HG2 H 1.38 0.01 1 - 431 94 LYS HD2 H 1.42 0.01 1 - 432 94 LYS HE2 H 2.82 0.01 1 - 433 95 VAL H H 9.32 0.01 1 - 434 95 VAL HA H 4.57 0.01 1 - 435 95 VAL HB H 1.80 0.01 1 - 436 95 VAL HG1 H 0.98 0.01 2 - 437 95 VAL HG2 H -0.21 0.01 2 - 438 96 VAL H H 9.36 0.01 1 - 439 96 VAL HA H 4.45 0.01 1 - 440 96 VAL HB H 2.21 0.01 1 - 441 96 VAL HG1 H 0.86 0.01 2 - 442 97 VAL H H 9.19 0.01 1 - 443 97 VAL HA H 4.55 0.01 1 - 444 97 VAL HB H 2.40 0.01 1 - 445 97 VAL HG1 H 0.58 0.01 2 - 446 97 VAL HG2 H 0.62 0.01 2 - 447 98 GLU H H 9.05 0.01 1 - 448 98 GLU HA H 4.32 0.01 1 - 449 98 GLU HB2 H 1.90 0.01 1 - 450 98 GLU HB3 H 1.96 0.01 1 - 451 98 GLU HG2 H 2.10 0.01 2 - 452 98 GLU HG3 H 2.20 0.01 2 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr5514.str.corr b/train_model/shifts/bmr5514.str.corr deleted file mode 100644 index 93d7523..0000000 --- a/train_model/shifts/bmr5514.str.corr +++ /dev/null @@ -1,1719 +0,0 @@ -data_5514 - -#Corrected using PDB structure: 1YJFA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 43 T HA 3.95 4.88 -# 53 L HA 4.62 3.70 -# 61 V HA 4.53 3.64 -# 82 D HA 4.54 3.67 -# 92 Y HA 4.68 5.39 -#106 Y HA 4.69 5.68 -#108 T HA 4.05 5.17 -#110 A HA 4.43 5.36 -#113 K HA 3.88 4.77 -#118 T HA 4.03 4.79 -#120 V HA 3.85 4.88 -#140 K HA 3.75 4.72 -#182 Y HA 4.56 5.32 -#185 N HA 4.16 5.75 -#190 D HA 3.87 4.73 -# -#After reference correction, the following residues still -#have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 44 L CA 58.47 52.45 -#170 N CA 61.97 53.48 -#199 H CA 61.01 55.44 -#214 K CA 52.53 57.68 -#230 T CA 54.84 61.89 -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 96 R CB 27.10 35.40 -#167 I CB 31.88 39.61 -#170 N CB 32.19 39.59 -#214 K CB 38.97 32.92 -# -#After reference correction, the following residues still -#have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 6 E C 169.82 179.02 -# 7 L C 170.89 177.51 -# 37 A C 171.01 180.08 -# 59 T C 168.92 175.43 -# 61 V C 172.73 177.74 -# 79 K C 172.73 178.54 -# 84 F C 171.21 177.53 -# 85 K C 170.97 179.62 -# 86 S C 169.47 175.64 -#137 L C 172.18 178.49 -#172 E C 171.47 177.34 -#188 I C 171.68 177.04 -#194 L C 170.25 176.23 -#214 K C 171.82 177.79 -#218 M C 178.89 173.41 -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -# 12 V N 116.89 127.95 -# 53 L N 139.31 129.14 -# 74 Y N 115.13 126.00 -#110 A N 137.57 127.51 -#128 I N 128.78 117.37 -#145 Y N 139.72 116.91 -#160 G N 95.04 105.13 -#180 D N 138.28 122.31 -#193 V N 138.05 113.35 -#200 Y N 131.90 115.36 -#201 L N 130.21 120.08 -#214 K N 114.09 126.19 -#231 H N 131.24 118.74 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.04 3.23 2.98 2.76 -5.24 0.06 -# -#bmr5514.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr5514.str file): -#HA CA CB CO N HN -#N/A +3.11 +3.11 +2.76 -5.24 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.04 +/-0.15 +/-0.21 +/-0.25 +/-0.47 +/-0.05 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.641 0.943 0.989 -0.082 0.828 0.746 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.179 0.971 1.169 1.329 2.628 0.300 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Backbone HN, N, Ca and Cb assignment of the GFPuv mutant, an 54 kDa protein -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Georgescu Julia . . - 2 Rehm Till . . - 3 Wiehler Jens . . - 4 Steipe Boris . . - 5 Holak Tad A. . - - stop_ - - _BMRB_accession_number 5514 - _BMRB_flat_file_name bmr5514.str - _Entry_type new - _Submission_date 2002-09-09 - _Accession_date 2002-09-09 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 319 - '15N chemical shifts' 184 - '13C chemical shifts' 536 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Letter to the editor: Backbone HN, N, Ca and Cb assignment of the GFPuv mutant -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code . - _PubMed_ID . - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Georgescu Julia . . - 2 Rehm Till . . - 3 Wiehler Jens . . - 4 Steipe Boris . . - 5 Holak Tad A. . - - stop_ - - _Journal_abbreviation "J. Biomol. NMR" - _Journal_volume 25 - _Journal_issue 2 - _Page_first 161 - _Page_last 162 - _Year 2003 - - loop_ - _Keyword - - "green fluorescent protein" - "deuteration" - "chromophore" - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_GFPuv - _Saveframe_category molecular_system - - _Mol_system_name GFPuv - _Abbreviation_common GFPuv - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - "GFPuv mutant, chain A" $GFPuv - "GFPuv mutant, chain B" $GFPuv - - stop_ - - _System_physical_state native - _System_oligomer_state dimer - _System_paramagnetic no - _System_thiol_state 'all free' - - loop_ - _Magnetic_equivalence_ID - _Magnetically_equivalent_system_component - - 1 "GFPuv mutant, chain A" - 1 "GFPuv mutant, chain B" - - stop_ - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1B9C ? -; -x-ray structure -additional mutations: N-terminus A2G, missing S3, random PCR Q80R -; - - stop_ - - _Details -; -x-ray structure -additional mutations: N-terminus A2G, missing S3, random PCR Q80R -; - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_GFPuv - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "green fluorescent protein uv" - _Name_variant "A2G, Q80R, F99S, M153T, V163A, missing S3" - _Abbreviation_common gfpuv - _Mol_thiol_state 'all free' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 239 - _Mol_residue_sequence -; -MGKGEELFTGVVPILVELDG -DVNGHKFSVSGEGEGDATYG -KLTLKFICTTGKLPVPWPTL -VTTFSYGVQCFSRYPDHMKR -HDFFKSAMPEGYVQERTISF -KDDGNYKTRAEVKFEGDTLV -NRIELKGIDFKEDGNILGHK -LEYNYNSHNVYITADKQKNG -IKANFKIRHNIEDGSVQLAD -HYQQNTPIGDGPVLLPDNHY -LSTQSALSKDPNEKRDHMVL -LEFVTAAGITHGMDELYKG -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 GLY 3 LYS 4 GLY 5 GLU - 6 GLU 7 LEU 8 PHE 9 THR 10 GLY - 11 VAL 12 VAL 13 PRO 14 ILE 15 LEU - 16 VAL 17 GLU 18 LEU 19 ASP 20 GLY - 21 ASP 22 VAL 23 ASN 24 GLY 25 HIS - 26 LYS 27 PHE 28 SER 29 VAL 30 SER - 31 GLY 32 GLU 33 GLY 34 GLU 35 GLY - 36 ASP 37 ALA 38 THR 39 TYR 40 GLY - 41 LYS 42 LEU 43 THR 44 LEU 45 LYS - 46 PHE 47 ILE 48 CYS 49 THR 50 THR - 51 GLY 52 LYS 53 LEU 54 PRO 55 VAL - 56 PRO 57 TRP 58 PRO 59 THR 60 LEU - 61 VAL 62 THR 63 THR 64 PHE 65 SER - 66 TYR 67 GLY 68 VAL 69 GLN 70 CYS - 71 PHE 72 SER 73 ARG 74 TYR 75 PRO - 76 ASP 77 HIS 78 MET 79 LYS 80 ARG - 81 HIS 82 ASP 83 PHE 84 PHE 85 LYS - 86 SER 87 ALA 88 MET 89 PRO 90 GLU - 91 GLY 92 TYR 93 VAL 94 GLN 95 GLU - 96 ARG 97 THR 98 ILE 99 SER 100 PHE - 101 LYS 102 ASP 103 ASP 104 GLY 105 ASN - 106 TYR 107 LYS 108 THR 109 ARG 110 ALA - 111 GLU 112 VAL 113 LYS 114 PHE 115 GLU - 116 GLY 117 ASP 118 THR 119 LEU 120 VAL - 121 ASN 122 ARG 123 ILE 124 GLU 125 LEU - 126 LYS 127 GLY 128 ILE 129 ASP 130 PHE - 131 LYS 132 GLU 133 ASP 134 GLY 135 ASN - 136 ILE 137 LEU 138 GLY 139 HIS 140 LYS - 141 LEU 142 GLU 143 TYR 144 ASN 145 TYR - 146 ASN 147 SER 148 HIS 149 ASN 150 VAL - 151 TYR 152 ILE 153 THR 154 ALA 155 ASP - 156 LYS 157 GLN 158 LYS 159 ASN 160 GLY - 161 ILE 162 LYS 163 ALA 164 ASN 165 PHE - 166 LYS 167 ILE 168 ARG 169 HIS 170 ASN - 171 ILE 172 GLU 173 ASP 174 GLY 175 SER - 176 VAL 177 GLN 178 LEU 179 ALA 180 ASP - 181 HIS 182 TYR 183 GLN 184 GLN 185 ASN - 186 THR 187 PRO 188 ILE 189 GLY 190 ASP - 191 GLY 192 PRO 193 VAL 194 LEU 195 LEU - 196 PRO 197 ASP 198 ASN 199 HIS 200 TYR - 201 LEU 202 SER 203 THR 204 GLN 205 SER - 206 ALA 207 LEU 208 SER 209 LYS 210 ASP - 211 PRO 212 ASN 213 GLU 214 LYS 215 ARG - 216 ASP 217 HIS 218 MET 219 VAL 220 LEU - 221 LEU 222 GLU 223 PHE 224 VAL 225 THR - 226 ALA 227 ALA 228 GLY 229 ILE 230 THR - 231 HIS 232 GLY 233 MET 234 ASP 235 GLU - 236 LEU 237 TYR 238 LYS 239 GLY - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-03-03 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1QY3 "A Chain A, Crystal Structure Of PrecyclizedIntermediate For The Green Fluorescent Protein R96aVariant (B)" 104.37 229 98 99 10e-131 - PDB 1QXT "A Chain A, Crystal Structure Of PrecyclizedIntermediate For The Green Fluorescent Protein R96aVariant (A)" 103.91 230 98 99 10e-131 - PDB 1B9C "A Chain A, Green Fluorescent Protein MutantF99s, M153t And V163a" 101.27 236 98 99 10e-135 - PDB 1QYQ "A Chain A, Crystal Structure Of The CyclizedS65g Y66g Gfp Variant" 100.84 237 98 98 1e-133 - PDB 1GFL "A Chain A, Structure Of Green FluorescentProtein" 100.42 238 99 99 10e-137 - PDB 1QYO "A Chain A, Anaerobic PrecylizationIntermediate Crystal Structure For S65g Y66g Gfp Variant" 100.00 239 98 99 10e-136 - DBJ BAB20665.1 "GFPuv4 [Cloning vector pCA24N]" 99.17 241 99 99 10e-137 - DBJ BAA93576.1 "GFPuv4 [Cloning vector pGFPTA]" 91.22 262 98 99 10e-138 - EMBL CAA10279.1 "green flourescent protein [Cloningvector pOT1]" 100.42 238 100 100 1e-138 - EMBL CAB70975.1 "green fluorescent protein [Synechocystispromoter probe vector pIGA]" 100.42 238 100 100 1e-138 - EMBL CAC27829.1 "green fluorescent protein [Cloningvector pOT2]" 100.42 238 100 100 1e-138 - EMBL CAA65278.1 "green fluorescent protein [unidentified]" 100.42 238 99 99 10e-138 - EMBL CAB61435.1 "green flourescent protein [Integrationvector pSMUG+]" 87.23 274 98 98 10e-137 - GenBank AAB06048.1 GFPuv 100.42 238 100 100 1e-138 - GenBank AAB16957.1 "soluble-modified green fluorescentprotein [Cloning vector pSMGFP]" 100.42 238 100 100 1e-138 - GenBank AAB16958.1 "soluble-modified red-shifted greenfluorescent protein [Cloning vector pSMRSGFP]" 100.42 238 99 100 1e-138 - GenBank AAB65663.1 "green fluorescent protein [Cloning vectorpGFPCR]" 100.42 238 100 100 1e-138 - GenBank AAF65229.1 "FLARE16-S [Plastid transformation vectorpMSK51]" 45.96 520 100 100 1e-138 - SWISS-PROT P42212 "GFP_AEQVI Green fluorescent protein" 100.42 238 98 98 10e-137 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $GFPuv Jellyfish 6100 Eukaryota Metazoa Aequorea victoria - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $GFPuv 'recombinant technology' . . . . . - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Concentration_min_value - _Concentration_max_value - _Isotopic_labeling - - $GFPuv . mM 0.8 1.5 "[U-15N]" - - stop_ - -save_ - - -save_sample2 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Concentration_min_value - _Concentration_max_value - _Isotopic_labeling - - $GFPuv . mM 0.8 1.5 "[U-15N; U-13C; U-70% 2H]" - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_ccnmr-glxcc - _Saveframe_category software - - _Name ccnmr-glxcc - - loop_ - _Task - - "processing" - "assignment" - - stop_ - - _Details -; -In house developed software: -Cieslar, C., Ross, A., Zink, T. and Holak, T. A. (1993) -J. Magn. Reson. B 101, 97-101 -; - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DRX - _Field_strength 600 - -save_ - - -save_NMR_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DMX - _Field_strength 750 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -1H-15N NOESY HSQC -2D-TOCSY -2D NOESY in D2O -HNCA -HNCO -CBCACONH -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_Ex-cond - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 7.0 0.1 n/a - temperature 310 0.5 K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 - TMS C 13 'methyl protons' ppm . external indirect . external . . - ammonia N 15 nitrogen ppm . internal indirect . internal . . - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_shift_set_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample1 - $sample2 - - stop_ - - _Sample_conditions_label $Ex-cond - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name "GFPuv mutant, chain A" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 MET CA C 55.90 0.1 1 - 2 1 MET CB C 33.66 0.4 1 - 3 2 GLY H H 8.54 0.02 1 - 4 2 GLY HA2 H 4.22 0.03 2 - 5 2 GLY C C 171.50 0.1 1 - 6 2 GLY CA C 46.70 0.1 1 - 7 2 GLY N N 110.57 0.2 1 - 8 3 LYS H H 8.75 0.04 1 - 9 3 LYS HA H 4.10 0.03 1 - 10 3 LYS C C 172.73 0.1 1 - 11 3 LYS CA C 59.02 0.1 1 - 12 3 LYS CB C 29.47 0.3 1 - 13 3 LYS N N 122.46 0.4 1 - 14 4 GLY H H 8.90 0.02 1 - 15 4 GLY HA2 H 3.68 0.03 2 - 16 4 GLY C C 171.83 0.1 1 - 17 4 GLY CA C 46.45 0.1 1 - 18 4 GLY N N 116.75 0.2 1 - 19 5 GLU H H 8.79 0.03 1 - 20 5 GLU HA H 4.03 0.04 1 - 21 5 GLU C C 172.78 0.1 1 - 22 5 GLU CA C 58.84 0.1 1 - 23 5 GLU CB C 29.00 0.3 1 - 24 5 GLU N N 123.50 0.2 1 - 25 6 GLU H H 8.16 0.02 1 - 26 6 GLU HA H 4.17 0.03 1 - 27 6 GLU C C 169.82 0.2 1 - 28 6 GLU CA C 57.47 0.2 1 - 29 6 GLU CB C 29.29 0.2 1 - 30 6 GLU N N 121.15 0.2 1 - 31 7 LEU H H 7.67 0.03 1 - 32 7 LEU HA H 4.02 0.02 1 - 33 7 LEU C C 170.89 0.1 1 - 34 7 LEU CA C 54.95 0.1 1 - 35 7 LEU CB C 40.88 0.2 1 - 36 7 LEU N N 119.02 0.3 1 - 37 8 PHE H H 7.73 0.03 1 - 38 8 PHE HA H 4.32 0.02 1 - 39 8 PHE C C 171.53 0.1 1 - 40 8 PHE CA C 57.25 0.2 1 - 41 8 PHE CB C 38.97 0.4 1 - 42 8 PHE N N 114.30 0.2 1 - 43 9 THR H H 7.55 0.02 1 - 44 9 THR HA H 4.20 0.03 1 - 45 9 THR C C 172.27 0.1 1 - 46 9 THR CA C 62.95 0.2 1 - 47 9 THR CB C 67.85 0.3 1 - 48 9 THR N N 113.45 0.1 1 - 49 10 GLY H H 8.22 0.02 1 - 50 10 GLY HA2 H 4.55 0.05 2 - 51 10 GLY HA3 H 4.43 0.05 2 - 52 10 GLY C C 174.45 0.1 1 - 53 10 GLY CA C 43.38 0.2 1 - 54 10 GLY N N 111.10 0.2 1 - 55 11 VAL H H 8.31 0.02 1 - 56 11 VAL HA H 4.52 0.05 1 - 57 11 VAL C C 176.21 0.1 1 - 58 11 VAL CA C 62.57 0.2 1 - 59 11 VAL CB C 31.89 0.5 1 - 60 11 VAL N N 123.93 0.1 1 - 61 12 VAL H H 8.08 0.03 1 - 62 12 VAL HA H 4.15 0.04 1 - 63 12 VAL C C 171.68 0.1 1 - 64 12 VAL CA C 58.79 0.2 1 - 65 12 VAL N N 116.89 0.3 1 - 66 14 ILE CA C 58.55 0.4 1 - 67 15 LEU H H 8.90 0.02 1 - 68 15 LEU HA H 5.13 0.02 1 - 69 15 LEU C C 172.47 0.1 1 - 70 15 LEU CA C 53.27 0.2 1 - 71 15 LEU CB C 46.02 0.4 1 - 72 15 LEU N N 134.25 0.2 1 - 73 16 VAL H H 8.78 0.02 1 - 74 16 VAL HA H 5.29 0.03 1 - 75 16 VAL C C 173.83 0.1 1 - 76 16 VAL CA C 59.29 0.1 1 - 77 16 VAL CB C 37.55 0.2 1 - 78 16 VAL N N 126.07 0.1 1 - 79 17 GLU H H 8.92 0.04 1 - 80 17 GLU HA H 5.17 0.02 1 - 81 17 GLU C C 173.73 0.1 1 - 82 17 GLU CA C 54.77 0.1 1 - 83 17 GLU CB C 33.77 0.3 1 - 84 17 GLU N N 130.56 0.3 1 - 85 18 LEU H H 9.24 0.02 1 - 86 18 LEU C C 174.58 0.1 1 - 87 18 LEU CA C 53.58 0.1 1 - 88 18 LEU CB C 43.27 0.2 1 - 89 18 LEU N N 128.85 0.3 1 - 90 19 ASP H H 8.26 0.02 1 - 91 19 ASP C C 174.59 0.1 1 - 92 19 ASP CA C 53.32 0.3 1 - 93 19 ASP CB C 42.92 0.3 1 - 94 19 ASP N N 133.30 0.3 1 - 95 20 GLY H H 8.56 0.02 1 - 96 20 GLY HA2 H 3.74 0.04 2 - 97 20 GLY HA3 H 4.07 0.03 2 - 98 20 GLY C C 173.93 0.1 1 - 99 20 GLY CA C 43.25 0.3 1 - 100 20 GLY N N 109.67 0.2 1 - 101 21 ASP H H 7.18 0.03 1 - 102 21 ASP C C 176.44 0.1 1 - 103 21 ASP CA C 52.87 0.2 1 - 104 21 ASP CB C 43.41 0.3 1 - 105 21 ASP N N 122.83 0.2 1 - 106 22 VAL H H 8.76 0.02 1 - 107 22 VAL HA H 5.11 0.03 1 - 108 22 VAL C C 173.19 0.1 1 - 109 22 VAL CA C 60.13 0.2 1 - 110 22 VAL CB C 34.06 0.3 1 - 111 22 VAL N N 127.15 0.3 1 - 112 23 ASN H H 9.16 0.02 1 - 113 23 ASN HA H 4.48 0.02 1 - 114 23 ASN C C 173.55 0.1 1 - 115 23 ASN CA C 53.83 0.1 1 - 116 23 ASN CB C 36.75 0.4 1 - 117 23 ASN N N 132.25 0.02 1 - 118 24 GLY H H 8.31 0.02 1 - 119 24 GLY HA2 H 4.18 0.02 2 - 120 24 GLY HA3 H 3.89 0.03 2 - 121 24 GLY C C 174.71 0.1 1 - 122 24 GLY CA C 45.08 0.1 1 - 123 24 GLY N N 101.66 0.2 1 - 124 25 HIS H H 8.19 0.02 1 - 125 25 HIS HA H 4.74 0.03 1 - 126 25 HIS C C 174.06 0.1 1 - 127 25 HIS CA C 54.77 0.2 1 - 128 25 HIS CB C 29.13 0.3 1 - 129 25 HIS N N 123.96 0.3 1 - 130 26 LYS H H 8.73 0.03 1 - 131 26 LYS HA H 5.18 0.01 1 - 132 26 LYS C C 173.63 0.1 1 - 133 26 LYS CA C 54.97 0.2 1 - 134 26 LYS CB C 33.31 0.3 1 - 135 26 LYS N N 130.63 0.3 1 - 136 27 PHE H H 8.53 0.02 1 - 137 27 PHE HA H 5.18 0.04 1 - 138 27 PHE C C 171.47 0.1 1 - 139 27 PHE CA C 55.23 0.3 1 - 140 27 PHE CB C 40.90 0.3 1 - 141 27 PHE N N 120.32 0.2 1 - 142 28 SER H H 8.00 0.03 1 - 143 28 SER HA H 5.14 0.02 1 - 144 28 SER C C 176.04 0.1 1 - 145 28 SER CA C 56.80 0.2 1 - 146 28 SER CB C 65.17 0.4 1 - 147 28 SER N N 115.16 0.03 1 - 148 29 VAL H H 9.17 0.02 1 - 149 29 VAL HA H 5.39 0.03 1 - 150 29 VAL C C 175.43 0.1 1 - 151 29 VAL CA C 59.74 0.1 1 - 152 29 VAL CB C 37.48 0.4 1 - 153 29 VAL N N 125.86 0.2 1 - 154 30 SER H H 8.89 0.03 1 - 155 30 SER HA H 5.14 0.02 1 - 156 30 SER C C 174.18 0.1 1 - 157 30 SER CA C 56.24 0.2 1 - 158 30 SER CB C 64.93 0.3 1 - 159 30 SER N N 125.66 0.4 1 - 160 31 GLY H H 9.89 0.03 1 - 161 31 GLY HA2 H 4.09 0.02 2 - 162 31 GLY HA3 H 3.91 0.03 2 - 163 31 GLY C C 174.84 0.1 1 - 164 31 GLY CA C 44.77 0.2 1 - 165 31 GLY N N 112.03 0.3 1 - 166 32 GLU H H 8.25 0.03 1 - 167 32 GLU C C 176.90 0.1 1 - 168 32 GLU CA C 53.56 0.1 1 - 169 32 GLU CB C 33.54 0.3 1 - 170 32 GLU N N 118.71 0.04 1 - 171 33 GLY H H 8.22 0.02 1 - 172 33 GLY HA2 H 3.63 0.02 2 - 173 33 GLY HA3 H 3.46 0.03 2 - 174 33 GLY C C 173.19 0.1 1 - 175 33 GLY CA C 45.37 0.1 1 - 176 33 GLY N N 108.65 0.2 1 - 177 34 GLU H H 8.88 0.04 1 - 178 34 GLU HA H 4.46 0.03 1 - 179 34 GLU C C 176.28 0.1 1 - 180 34 GLU CA C 54.44 0.2 1 - 181 34 GLU CB C 33.30 0.3 1 - 182 34 GLU N N 124.61 0.4 1 - 183 35 GLY H H 8.85 0.02 1 - 184 35 GLY HA2 H 4.01 0.03 2 - 185 35 GLY C C 174.53 0.1 1 - 186 35 GLY CA C 43.36 0.2 1 - 187 35 GLY N N 107.03 0.2 1 - 188 36 ASP H H 9.01 0.04 1 - 189 36 ASP C C 176.95 0.1 1 - 190 36 ASP CA C 51.73 0.1 1 - 191 36 ASP CB C 42.41 0.4 1 - 192 36 ASP N N 125.16 0.4 1 - 193 37 ALA H H 10.79 0.02 1 - 194 37 ALA C C 171.01 0.1 1 - 195 37 ALA CA C 53.34 0.2 1 - 196 37 ALA CB C 20.30 0.4 1 - 197 37 ALA N N 136.10 0.2 1 - 198 38 THR H H 9.13 0.02 1 - 199 38 THR HA H 4.26 0.03 1 - 200 38 THR C C 169.98 0.1 1 - 201 38 THR CA C 65.69 0.1 1 - 202 38 THR CB C 67.56 1 1 - 203 38 THR N N 116.86 0.2 1 - 204 39 TYR H H 7.17 0.03 1 - 205 39 TYR C C 173.35 0.1 1 - 206 39 TYR CA C 57.60 0.2 1 - 207 39 TYR N N 117.74 0.3 1 - 208 40 GLY H H 8.67 0.02 1 - 209 40 GLY HA2 H 3.91 0.02 2 - 210 40 GLY HA3 H 3.74 0.03 2 - 211 40 GLY C C 171.75 0.1 1 - 212 40 GLY CA C 46.09 0.2 1 - 213 40 GLY N N 111.72 0.2 1 - 214 41 LYS H H 8.45 0.02 1 - 215 41 LYS C C 175.78 0.1 1 - 216 41 LYS CA C 55.18 0.2 1 - 217 41 LYS N N 122.00 0.2 1 - 218 42 LEU CA C 53.57 0.1 1 - 219 42 LEU CB C 45.52 0.2 1 - 220 43 THR H H 8.10 0.03 1 - 221 43 THR HA H 3.99 0.03 1 - 222 43 THR C C 173.29 0.1 1 - 223 43 THR CA C 59.73 0.1 1 - 224 43 THR CB C 69.44 0.4 1 - 225 43 THR N N 115.81 0.3 1 - 226 44 LEU H H 8.97 0.03 1 - 227 44 LEU HA H 4.56 0.02 1 - 228 44 LEU C C 174.73 0.1 1 - 229 44 LEU CA C 58.35 0.1 1 - 230 44 LEU N N 129.70 0.03 1 - 231 46 PHE CA C 55.43 0.2 1 - 232 46 PHE CB C 42.81 0.4 1 - 233 47 ILE H H 9.36 0.02 1 - 234 47 ILE HA H 4.95 0.04 1 - 235 47 ILE C C 174.18 0.1 1 - 236 47 ILE CA C 58.61 0.1 1 - 237 47 ILE CB C 39.79 0.3 1 - 238 47 ILE N N 120.44 0.2 1 - 239 48 CYS H H 9.28 0.03 1 - 240 48 CYS HA H 5.03 0.04 1 - 241 48 CYS C C 171.38 0.1 1 - 242 48 CYS CA C 55.02 0.3 1 - 243 48 CYS N N 128.45 0.4 1 - 244 49 THR H H 8.28 0.02 1 - 245 49 THR HA H 4.06 0.03 1 - 246 49 THR C C 171.03 0.1 1 - 247 49 THR CA C 62.74 0.2 1 - 248 49 THR CB C 67.12 0.3 1 - 249 49 THR N N 115.99 0.2 1 - 250 50 THR H H 8.13 0.02 1 - 251 50 THR HA H 4.59 0.04 1 - 252 50 THR C C 172.57 0.1 1 - 253 50 THR CA C 60.66 0.2 1 - 254 50 THR CB C 68.03 0.3 1 - 255 50 THR N N 109.36 0.2 1 - 256 51 GLY H H 7.48 0.03 1 - 257 51 GLY HA2 H 3.52 0.03 2 - 258 51 GLY HA3 H 3.65 0.04 2 - 259 51 GLY C C 174.43 0.1 1 - 260 51 GLY CA C 44.87 0.1 1 - 261 51 GLY N N 109.88 0.3 1 - 262 52 LYS H H 8.51 0.03 1 - 263 52 LYS HA H 4.43 0.03 1 - 264 52 LYS C C 176.30 0.1 1 - 265 52 LYS CA C 54.10 0.2 1 - 266 52 LYS CB C 33.03 0.3 1 - 267 52 LYS N N 129.90 0.3 1 - 268 53 LEU H H 9.58 0.02 1 - 269 53 LEU HA H 4.66 0.03 1 - 270 53 LEU C C 171.19 0.1 1 - 271 53 LEU CA C 52.66 0.2 1 - 272 53 LEU N N 139.31 0.2 1 - 273 54 PRO CA C 63.15 0.1 1 - 274 54 PRO CB C 31.33 0.3 1 - 275 55 VAL H H 6.21 0.02 1 - 276 55 VAL C C 173.55 0.1 1 - 277 55 VAL CA C 55.70 0.2 1 - 278 55 VAL N N 105.10 0.2 1 - 279 58 PRO CA C 64.84 0.3 1 - 280 58 PRO CB C 32.44 0.3 1 - 281 59 THR H H 7.77 0.02 1 - 282 59 THR C C 168.92 0.1 1 - 283 59 THR CA C 63.75 0.2 1 - 284 59 THR CB C 67.80 0.3 1 - 285 59 THR N N 100.27 0.2 1 - 286 60 LEU H H 7.71 0.03 1 - 287 60 LEU HA H 4.29 0.02 1 - 288 60 LEU C C 174.17 0.1 1 - 289 60 LEU CA C 53.79 0.2 1 - 290 60 LEU CB C 42.90 0.3 1 - 291 60 LEU N N 121.82 0.3 1 - 292 61 VAL H H 6.95 0.02 1 - 293 61 VAL HA H 4.57 0.03 1 - 294 61 VAL C C 172.73 0.1 1 - 295 61 VAL CA C 68.22 0.2 1 - 296 61 VAL N N 121.93 0.2 1 - 297 62 THR H H 7.89 0.03 1 - 298 62 THR HA H 4.58 0.03 1 - 299 62 THR C C 172.83 0.2 1 - 300 62 THR CA C 62.51 0.1 1 - 301 62 THR CB C 67.48 0.3 1 - 302 62 THR N N 102.83 0.3 1 - 303 63 THR H H 7.39 0.03 1 - 304 63 THR HA H 4.69 0.04 1 - 305 63 THR C C 171.50 0.2 1 - 306 63 THR CA C 66.16 0.1 1 - 307 63 THR N N 123.60 0.03 1 - 308 64 PHE H H 7.71 0.04 1 - 309 64 PHE C C 173.72 0.1 1 - 310 64 PHE CA C 56.55 0.1 1 - 311 64 PHE CB C 40.82 0.4 1 - 312 64 PHE N N 118.49 0.4 1 - 313 65 SER H H 8.47 0.03 1 - 314 65 SER C C 172.99 0.2 1 - 315 65 SER CA C 48.24 0.3 1 - 316 65 SER N N 110.43 0.3 1 - 317 69 GLN CA C 57.32 0.2 1 - 318 69 GLN CB C 28.54 0.3 1 - 319 70 CYS H H 7.33 0.04 1 - 320 70 CYS C C 171.34 0.1 1 - 321 70 CYS CA C 56.51 0.1 1 - 322 70 CYS CB C 27.55 0.4 1 - 323 70 CYS N N 116.81 0.3 1 - 324 71 PHE H H 7.74 0.04 1 - 325 71 PHE C C 176.08 0.1 1 - 326 71 PHE CA C 60.18 0.2 1 - 327 71 PHE CB C 37.95 0.4 1 - 328 71 PHE N N 118.83 0.4 1 - 329 72 SER H H 6.76 0.02 1 - 330 72 SER C C 176.33 0.1 1 - 331 72 SER CA C 58.60 0.1 1 - 332 72 SER N N 109.27 0.2 1 - 333 73 ARG CA C 55.40 0.1 1 - 334 73 ARG CB C 28.95 0.2 1 - 335 74 TYR CA C 54.46 0.1 1 - 336 74 TYR C C 177.43 0.2 1 - 337 74 TYR H H 8.51 0.1 1 - 338 74 TYR N N 115.13 0.2 1 - 339 77 HIS H H 8.19 0.04 1 - 340 77 HIS C C 172.82 0.1 1 - 341 77 HIS CA C 57.43 0.2 1 - 342 77 HIS N N 118.89 0.4 1 - 343 78 MET H H 8.18 0.04 1 - 344 78 MET C C 173.94 0.1 1 - 345 78 MET CA C 54.21 0.2 1 - 346 78 MET CB C 33.66 0.3 1 - 347 78 MET N N 119.35 0.4 1 - 348 79 LYS H H 7.37 0.03 1 - 349 79 LYS C C 172.73 0.1 1 - 350 79 LYS CA C 59.90 0.1 1 - 351 79 LYS CB C 32.27 0.3 1 - 352 79 LYS N N 124.06 0.3 1 - 353 80 ARG H H 8.25 0.04 1 - 354 80 ARG C C 170.20 0.1 1 - 355 80 ARG CA C 56.32 0.1 1 - 356 80 ARG CB C 28.22 0.4 1 - 357 80 ARG N N 117.75 0.4 1 - 358 81 HIS H H 7.73 0.02 1 - 359 81 HIS HA H 4.12 0.03 1 - 360 81 HIS C C 174.68 0.1 1 - 361 81 HIS CA C 54.39 0.2 1 - 362 81 HIS CB C 31.00 0.3 1 - 363 81 HIS N N 115.83 0.2 1 - 364 82 ASP H H 6.65 0.02 1 - 365 82 ASP HA H 4.58 0.03 1 - 366 82 ASP C C 174.64 0.1 1 - 367 82 ASP CA C 51.40 0.2 1 - 368 82 ASP CB C 37.83 0.4 1 - 369 82 ASP N N 120.65 0.2 1 - 370 83 PHE H H 8.33 0.02 1 - 371 83 PHE C C 173.49 0.1 1 - 372 83 PHE CA C 59.59 0.2 1 - 373 83 PHE CB C 40.48 0.4 1 - 374 83 PHE N N 130.77 0.2 1 - 375 84 PHE H H 6.95 0.03 1 - 376 84 PHE C C 171.21 0.1 1 - 377 84 PHE CA C 59.12 0.1 1 - 378 84 PHE N N 113.06 0.3 1 - 379 85 LYS H H 7.43 0.04 1 - 380 85 LYS HA H 4.02 0.03 1 - 381 85 LYS C C 170.97 0.1 1 - 382 85 LYS CA C 59.06 0.2 1 - 383 85 LYS N N 112.12 0.4 1 - 384 86 SER H H 7.05 0.02 1 - 385 86 SER HA H 4.29 0.03 1 - 386 86 SER C C 169.47 0.1 1 - 387 86 SER CA C 60.21 0.1 1 - 388 86 SER CB C 62.21 0.3 1 - 389 86 SER N N 115.43 0.2 1 - 390 87 ALA H H 6.81 0.02 1 - 391 87 ALA HA H 4.33 0.03 1 - 392 87 ALA C C 174.53 0.1 1 - 393 87 ALA CA C 51.28 0.1 1 - 394 87 ALA CB C 19.17 0.3 1 - 395 87 ALA N N 123.31 0.2 1 - 396 88 MET H H 7.77 0.03 1 - 397 88 MET C C 171.75 0.1 1 - 398 88 MET CA C 52.23 0.2 1 - 399 88 MET N N 116.80 0.3 1 - 400 90 GLU CA C 61.10 0.2 1 - 401 90 GLU CB C 28.79 0.4 1 - 402 91 GLY H H 8.71 0.02 1 - 403 91 GLY HA2 H 3.92 0.02 2 - 404 91 GLY C C 171.28 0.1 1 - 405 91 GLY CA C 44.56 0.1 1 - 406 91 GLY N N 96.51 0.2 1 - 407 92 TYR H H 8.86 0.03 1 - 408 92 TYR HA H 4.72 0.03 1 - 409 92 TYR C C 173.95 0.1 1 - 410 92 TYR CA C 54.38 0.2 1 - 411 92 TYR CB C 41.09 0.3 1 - 412 92 TYR N N 111.49 0.3 1 - 413 93 VAL H H 9.66 0.03 1 - 414 93 VAL HA H 4.94 0.03 1 - 415 93 VAL C C 175.36 0.1 1 - 416 93 VAL CA C 60.43 0.1 1 - 417 93 VAL CB C 32.41 0.3 1 - 418 93 VAL N N 123.78 0.3 1 - 419 94 GLN H H 9.78 0.02 1 - 420 94 GLN HA H 5.02 0.03 1 - 421 94 GLN C C 171.79 0.1 1 - 422 94 GLN CA C 54.48 0.1 1 - 423 94 GLN N N 134.31 0.2 1 - 424 95 GLU CA C 54.58 0.1 1 - 425 95 GLU CB C 31.70 0.3 1 - 426 96 ARG H H 7.88 0.03 1 - 427 96 ARG CA C 58.29 0.1 1 - 428 96 ARG CB C 27.23 0.3 1 - 429 96 ARG N N 128.39 0.3 1 - 430 97 THR H H 8.67 0.03 1 - 431 97 THR HA H 4.63 0.03 1 - 432 97 THR C C 173.27 0.1 1 - 433 97 THR CA C 62.77 0.1 1 - 434 97 THR CB C 69.72 0.3 1 - 435 97 THR N N 124.99 0.3 1 - 436 98 ILE H H 9.63 0.02 1 - 437 98 ILE HA H 4.99 0.04 1 - 438 98 ILE C C 175.05 0.1 1 - 439 98 ILE CA C 59.09 0.2 1 - 440 98 ILE N N 132.88 0.2 1 - 441 99 SER H H 8.90 0.03 1 - 442 99 SER HA H 4.62 0.03 1 - 443 99 SER C C 173.81 0.2 1 - 444 99 SER CA C 55.65 0.2 1 - 445 99 SER CB C 62.73 0.4 1 - 446 99 SER N N 124.99 0.3 1 - 447 100 PHE H H 8.70 0.02 1 - 448 100 PHE HA H 4.82 0.03 1 - 449 100 PHE C C 173.73 0.1 1 - 450 100 PHE CA C 57.50 0.1 1 - 451 100 PHE CB C 41.59 0.3 1 - 452 100 PHE N N 133.78 0.2 1 - 453 101 LYS H H 7.83 0.02 1 - 454 101 LYS HA H 4.73 0.04 1 - 455 101 LYS C C 173.72 0.2 1 - 456 101 LYS CA C 57.71 0.1 1 - 457 101 LYS CB C 32.20 0.3 1 - 458 101 LYS N N 132.25 0.2 1 - 459 102 ASP H H 9.26 0.03 1 - 460 102 ASP HA H 4.39 0.03 1 - 461 102 ASP C C 171.45 0.1 1 - 462 102 ASP CA C 55.62 0.1 1 - 463 102 ASP CB C 39.65 0.5 1 - 464 102 ASP N N 125.20 0.3 1 - 465 103 ASP H H 8.69 0.02 1 - 466 103 ASP HA H 4.87 0.02 1 - 467 103 ASP C C 174.44 0.1 1 - 468 103 ASP CA C 52.92 0.1 1 - 469 103 ASP CB C 43.68 0.3 1 - 470 103 ASP N N 126.49 0.3 1 - 471 104 GLY H H 7.85 0.02 1 - 472 104 GLY HA2 H 3.69 0.03 2 - 473 104 GLY C C 171.64 0.1 1 - 474 104 GLY CA C 43.49 0.1 1 - 475 104 GLY N N 106.59 0.2 1 - 476 105 ASN H H 7.89 0.02 1 - 477 105 ASN C C 177.44 0.1 1 - 478 105 ASN CA C 50.82 0.1 1 - 479 105 ASN CB C 42.95 0.3 1 - 480 105 ASN N N 111.10 0.2 1 - 481 106 TYR H H 9.62 0.02 1 - 482 106 TYR HA H 4.73 0.03 1 - 483 106 TYR C C 173.00 0.1 1 - 484 106 TYR CA C 52.22 0.2 1 - 485 106 TYR CB C 40.26 0.3 1 - 486 106 TYR N N 118.29 0.2 1 - 487 107 LYS H H 9.46 0.02 1 - 488 107 LYS HA H 5.39 0.04 1 - 489 107 LYS C C 173.08 0.1 1 - 490 107 LYS CA C 54.96 0.1 1 - 491 107 LYS CB C 34.25 0.4 1 - 492 107 LYS N N 126.05 0.5 1 - 493 108 THR H H 9.33 0.02 1 - 494 108 THR HA H 4.09 0.03 1 - 495 108 THR C C 171.55 0.1 1 - 496 108 THR CA C 58.61 0.1 1 - 497 108 THR CB C 69.86 0.3 1 - 498 108 THR N N 115.44 0.2 1 - 499 109 ARG H H 8.79 0.04 1 - 500 109 ARG C C 174.81 0.1 1 - 501 109 ARG CA C 56.09 0.1 1 - 502 109 ARG CB C 32.40 0.3 1 - 503 109 ARG N N 127.55 0.4 1 - 504 110 ALA H H 9.18 0.02 1 - 505 110 ALA HA H 4.47 0.03 1 - 506 110 ALA C C 175.18 0.1 1 - 507 110 ALA CA C 49.15 0.2 1 - 508 110 ALA CB C 25.23 0.3 1 - 509 110 ALA N N 137.57 0.2 1 - 510 111 GLU H H 8.65 0.04 1 - 511 111 GLU C C 172.33 0.1 1 - 512 111 GLU CA C 55.13 0.2 1 - 513 111 GLU CB C 32.32 0.4 1 - 514 111 GLU N N 121.83 0.4 1 - 515 112 VAL H H 8.76 0.03 1 - 516 112 VAL HA H 5.21 0.04 1 - 517 112 VAL C C 174.16 0.1 1 - 518 112 VAL CA C 59.96 0.1 1 - 519 112 VAL CB C 31.59 0.4 1 - 520 112 VAL N N 130.25 0.3 1 - 521 113 LYS H H 8.68 0.03 1 - 522 113 LYS HA H 3.92 0.04 1 - 523 113 LYS C C 175.99 0.1 1 - 524 113 LYS CA C 54.25 0.2 1 - 525 113 LYS CB C 35.09 0.3 1 - 526 113 LYS N N 122.50 0.3 1 - 527 114 PHE H H 7.73 0.02 1 - 528 114 PHE C C 174.13 0.2 1 - 529 114 PHE CA C 58.57 0.1 1 - 530 114 PHE CB C 45.05 0.3 1 - 531 114 PHE N N 119.88 0.2 1 - 532 115 GLU H H 8.37 0.02 1 - 533 115 GLU C C 174.91 0.1 1 - 534 115 GLU CA C 55.16 0.1 1 - 535 115 GLU CB C 34.15 0.2 1 - 536 115 GLU N N 130.08 0.2 1 - 537 116 GLY H H 8.28 0.02 1 - 538 116 GLY HA2 H 3.99 0.04 2 - 539 116 GLY HA3 H 4.05 0.04 2 - 540 116 GLY C C 171.47 0.1 1 - 541 116 GLY CA C 46.47 0.1 1 - 542 116 GLY N N 110.40 0.2 1 - 543 117 ASP H H 8.59 0.04 1 - 544 117 ASP HA H 4.45 0.04 1 - 545 117 ASP C C 174.34 0.1 1 - 546 117 ASP CA C 53.56 0.1 1 - 547 117 ASP CB C 41.06 0.3 1 - 548 117 ASP N N 130.55 0.4 1 - 549 118 THR H H 7.73 0.02 1 - 550 118 THR HA H 4.07 0.04 1 - 551 118 THR C C 173.37 0.1 1 - 552 118 THR CA C 61.38 0.1 1 - 553 118 THR CB C 70.57 0.2 1 - 554 118 THR N N 115.82 0.2 1 - 555 119 LEU H H 8.64 0.02 1 - 556 119 LEU HA H 4.05 0.03 1 - 557 119 LEU C C 177.22 0.2 1 - 558 119 LEU CA C 52.12 0.2 1 - 559 119 LEU CB C 40.82 0.4 1 - 560 119 LEU N N 136.67 0.2 1 - 561 120 VAL H H 9.05 0.04 1 - 562 120 VAL HA H 3.89 0.03 1 - 563 120 VAL C C 174.09 0.1 1 - 564 120 VAL CA C 59.50 0.1 1 - 565 120 VAL CB C 34.03 0.4 1 - 566 120 VAL N N 129.52 0.4 1 - 567 121 ASN H H 8.64 0.03 1 - 568 121 ASN C C 174.55 0.2 1 - 569 121 ASN CA C 50.41 0.2 1 - 570 121 ASN CB C 40.25 0.3 1 - 571 121 ASN N N 125.86 0.3 1 - 572 122 ARG H H 8.71 0.03 1 - 573 122 ARG HA H 4.69 0.03 1 - 574 122 ARG C C 174.36 0.2 1 - 575 122 ARG CA C 55.39 0.1 1 - 576 122 ARG CB C 31.55 0.2 1 - 577 122 ARG N N 129.25 0.3 1 - 578 123 ILE H H 9.41 0.02 1 - 579 123 ILE HA H 4.96 0.04 1 - 580 123 ILE C C 171.99 0.1 1 - 581 123 ILE CA C 60.88 0.1 1 - 582 123 ILE CB C 43.26 0.4 1 - 583 123 ILE N N 127.82 0.2 1 - 584 124 GLU H H 9.10 0.03 1 - 585 124 GLU HA H 5.17 0.03 1 - 586 124 GLU C C 172.82 0.1 1 - 587 124 GLU CA C 54.70 0.2 1 - 588 124 GLU CB C 32.75 0.4 1 - 589 124 GLU N N 132.35 0.3 1 - 590 125 LEU H H 8.64 0.02 1 - 591 125 LEU HA H 5.02 0.03 1 - 592 125 LEU C C 174.00 0.1 1 - 593 125 LEU CA C 53.58 0.1 1 - 594 125 LEU CB C 46.04 0.3 1 - 595 125 LEU N N 131.42 0.2 1 - 596 126 LYS H H 9.18 0.02 1 - 597 126 LYS HA H 5.37 0.03 1 - 598 126 LYS C C 174.00 0.1 1 - 599 126 LYS CA C 54.02 0.1 1 - 600 126 LYS CB C 35.26 0.3 1 - 601 126 LYS N N 134.43 0.2 1 - 602 127 GLY H H 10.37 0.02 1 - 603 127 GLY HA2 H 4.76 0.03 2 - 604 127 GLY HA3 H 4.49 0.04 2 - 605 127 GLY C C 173.00 0.1 1 - 606 127 GLY CA C 44.83 0.1 1 - 607 127 GLY N N 116.09 0.2 1 - 608 128 ILE H H 9.20 0.03 1 - 609 128 ILE C C 176.12 0.1 1 - 610 128 ILE CA C 59.29 0.2 1 - 611 128 ILE N N 128.78 0.3 1 - 612 129 ASP CA C 53.29 0.2 1 - 613 129 ASP CB C 41.19 0.4 1 - 614 130 PHE H H 8.99 0.03 1 - 615 130 PHE HA H 4.72 0.02 1 - 616 130 PHE C C 172.81 0.1 1 - 617 130 PHE CA C 53.78 0.2 1 - 618 130 PHE N N 123.75 0.3 1 - 619 131 LYS CA C 59.96 0.2 1 - 620 131 LYS CB C 34.28 0.4 1 - 621 132 GLU H H 8.48 0.03 1 - 622 132 GLU HA H 4.57 0.03 1 - 623 132 GLU C C 173.52 0.1 1 - 624 132 GLU CA C 54.44 0.1 1 - 625 132 GLU CB C 29.22 0.4 1 - 626 132 GLU N N 123.74 0.3 1 - 627 133 ASP H H 8.34 0.04 1 - 628 133 ASP HA H 4.44 0.03 1 - 629 133 ASP C C 173.10 0.1 1 - 630 133 ASP CA C 51.76 0.2 1 - 631 133 ASP CB C 39.59 0.3 1 - 632 133 ASP N N 114.32 0.4 1 - 633 134 GLY H H 7.22 0.02 1 - 634 134 GLY HA2 H 3.77 0.02 2 - 635 134 GLY HA3 H 3.92 0.03 2 - 636 134 GLY C C 171.87 0.1 1 - 637 134 GLY CA C 43.50 0.2 1 - 638 134 GLY N N 101.78 0.2 1 - 639 135 ASN H H 9.24 0.02 1 - 640 135 ASN HA H 4.44 0.03 1 - 641 135 ASN C C 174.09 0.1 1 - 642 135 ASN CA C 54.94 0.1 1 - 643 135 ASN CB C 38.31 0.4 1 - 644 135 ASN N N 114.95 0.2 1 - 645 136 ILE H H 7.20 0.02 1 - 646 136 ILE HA H 4.35 0.03 1 - 647 136 ILE C C 173.35 0.1 1 - 648 136 ILE CA C 63.34 0.1 1 - 649 136 ILE N N 117.33 0.2 1 - 650 137 LEU H H 9.07 0.02 1 - 651 137 LEU HA H 3.92 0.03 1 - 652 137 LEU C C 172.18 0.1 1 - 653 137 LEU CA C 55.86 0.1 1 - 654 137 LEU CB C 39.07 0.5 1 - 655 137 LEU N N 119.63 0.2 1 - 656 138 GLY H H 7.22 0.02 1 - 657 138 GLY HA2 H 3.77 0.02 2 - 658 138 GLY HA3 H 3.93 0.03 2 - 659 138 GLY C C 170.14 0.1 1 - 660 138 GLY CA C 44.22 0.1 1 - 661 138 GLY N N 100.16 0.2 1 - 662 139 HIS H H 7.57 0.02 1 - 663 139 HIS HA H 4.35 0.02 1 - 664 139 HIS C C 174.54 0.1 1 - 665 139 HIS CA C 57.35 0.1 1 - 666 139 HIS CB C 28.29 0.4 1 - 667 139 HIS N N 117.31 0.2 1 - 668 140 LYS H H 7.95 0.03 1 - 669 140 LYS HA H 3.79 0.03 1 - 670 140 LYS C C 173.27 0.1 1 - 671 140 LYS CA C 54.27 0.1 1 - 672 140 LYS CB C 32.45 0.4 1 - 673 140 LYS N N 115.42 0.3 1 - 674 141 LEU H H 7.21 0.03 1 - 675 141 LEU HA H 4.68 0.04 1 - 676 141 LEU C C 172.83 0.1 1 - 677 141 LEU CA C 54.97 0.1 1 - 678 141 LEU CB C 41.30 0.3 1 - 679 141 LEU N N 120.67 0.3 1 - 680 142 GLU H H 8.39 0.02 1 - 681 142 GLU C C 172.01 0.1 1 - 682 142 GLU CA C 55.86 0.2 1 - 683 142 GLU N N 128.48 0.2 1 - 684 143 TYR H H 9.30 0.02 1 - 685 143 TYR C C 172.73 0.1 1 - 686 143 TYR CA C 55.00 0.2 1 - 687 143 TYR N N 129.29 0.2 1 - 688 144 ASN CA C 55.27 0.2 1 - 689 145 TYR H H 9.23 0.02 1 - 690 145 TYR C C 172.48 0.1 1 - 691 145 TYR CA C 54.81 0.3 1 - 692 145 TYR CB C 42.23 0.4 1 - 693 145 TYR N N 139.72 0.2 1 - 694 146 ASN H H 8.69 0.03 1 - 695 146 ASN C C 175.51 0.2 1 - 696 146 ASN CA C 51.95 0.2 1 - 697 146 ASN N N 116.85 0.3 1 - 698 147 SER H H 9.34 0.02 1 - 699 147 SER C C 170.93 0.2 1 - 700 147 SER CA C 56.56 0.2 1 - 701 147 SER N N 125.02 0.2 1 - 702 151 TYR CA C 59.20 0.2 1 - 703 151 TYR CB C 37.76 0.4 1 - 704 152 ILE H H 8.92 0.03 1 - 705 152 ILE C C 173.27 0.1 1 - 706 152 ILE CA C 59.80 0.1 1 - 707 152 ILE N N 131.22 0.3 1 - 708 153 THR H H 8.85 0.02 1 - 709 153 THR CA C 59.03 0.2 1 - 710 153 THR CB C 70.86 0.3 1 - 711 153 THR N N 121.23 0.2 1 - 712 154 ALA H H 9.13 0.03 1 - 713 154 ALA HA H 4.09 0.02 1 - 714 154 ALA C C 176.09 0.1 1 - 715 154 ALA CA C 52.19 0.1 1 - 716 154 ALA CB C 20.15 0.3 1 - 717 154 ALA N N 129.62 0.3 1 - 718 155 ASP H H 8.93 0.04 1 - 719 155 ASP C C 171.75 0.1 1 - 720 155 ASP CA C 51.73 0.2 1 - 721 155 ASP N N 125.79 0.4 1 - 722 156 LYS H H 8.81 0.04 1 - 723 156 LYS HA H 4.31 0.03 1 - 724 156 LYS C C 174.52 0.2 1 - 725 156 LYS CA C 57.72 0.1 1 - 726 156 LYS N N 114.73 0.4 1 - 727 157 GLN CA C 57.68 0.2 1 - 728 158 LYS H H 7.31 0.03 1 - 729 158 LYS C C 172.91 0.1 1 - 730 158 LYS CA C 54.28 0.2 1 - 731 158 LYS CB C 32.49 0.3 1 - 732 158 LYS N N 117.28 0.3 1 - 733 159 ASN H H 7.97 0.03 1 - 734 159 ASN HA H 4.35 0.03 1 - 735 159 ASN C C 173.01 0.1 1 - 736 159 ASN CA C 53.51 0.2 1 - 737 159 ASN CB C 37.95 0.4 1 - 738 159 ASN N N 120.05 0.3 1 - 739 160 GLY H H 7.37 0.02 1 - 740 160 GLY HA2 H 4.19 0.03 2 - 741 160 GLY HA3 H 4.04 0.04 2 - 742 160 GLY C C 176.39 0.1 1 - 743 160 GLY CA C 44.19 0.1 1 - 744 160 GLY N N 95.04 0.2 1 - 745 161 ILE H H 7.69 0.03 1 - 746 161 ILE HA H 4.97 0.03 1 - 747 161 ILE C C 175.45 0.1 1 - 748 161 ILE CA C 57.70 0.2 1 - 749 161 ILE CB C 42.43 0.3 1 - 750 161 ILE N N 109.39 0.3 1 - 751 162 LYS H H 9.21 0.02 1 - 752 162 LYS HA H 5.26 0.04 1 - 753 162 LYS C C 174.01 0.1 1 - 754 162 LYS CA C 53.97 0.3 1 - 755 162 LYS CB C 36.49 0.3 1 - 756 162 LYS N N 123.08 0.2 1 - 757 163 ALA H H 8.83 0.02 1 - 758 163 ALA HA H 5.86 0.04 1 - 759 163 ALA C C 173.99 0.1 1 - 760 163 ALA CA C 49.85 0.1 1 - 761 163 ALA CB C 23.07 0.3 1 - 762 163 ALA N N 122.06 0.2 1 - 763 164 ASN H H 8.67 0.02 1 - 764 164 ASN HA H 5.64 0.04 1 - 765 164 ASN C C 172.56 0.1 1 - 766 164 ASN CA C 52.55 0.2 1 - 767 164 ASN CB C 42.60 0.3 1 - 768 164 ASN N N 118.54 0.2 1 - 769 165 PHE H H 8.20 0.04 1 - 770 165 PHE C C 175.90 0.1 1 - 771 165 PHE CA C 56.31 0.2 1 - 772 165 PHE N N 116.93 0.4 1 - 773 166 LYS H H 8.67 0.04 1 - 774 166 LYS C C 173.88 0.1 1 - 775 166 LYS CA C 54.48 0.2 1 - 776 166 LYS N N 122.85 0.4 1 - 777 167 ILE H H 8.68 0.04 1 - 778 167 ILE C C 172.81 0.1 1 - 779 167 ILE CA C 58.69 0.1 1 - 780 167 ILE CB C 32.01 0.3 1 - 781 167 ILE N N 129.74 0.4 1 - 782 168 ARG CA C 57.64 0.2 1 - 783 170 ASN CA C 61.85 0.1 1 - 784 170 ASN CB C 32.32 0.3 1 - 785 171 ILE H H 8.23 0.03 1 - 786 171 ILE HA H 4.93 0.04 1 - 787 171 ILE C C 173.55 0.1 1 - 788 171 ILE CA C 58.64 0.1 1 - 789 171 ILE CB C 36.94 0.3 1 - 790 171 ILE N N 121.58 0.3 1 - 791 172 GLU H H 8.57 0.02 1 - 792 172 GLU HA H 4.24 0.03 1 - 793 172 GLU C C 171.47 0.1 1 - 794 172 GLU CA C 58.39 0.2 1 - 795 172 GLU CB C 29.71 0.4 1 - 796 172 GLU N N 128.41 0.2 1 - 797 173 ASP H H 7.45 0.02 1 - 798 173 ASP HA H 4.60 0.03 1 - 799 173 ASP C C 172.90 0.1 1 - 800 173 ASP CA C 53.12 0.1 1 - 801 173 ASP CB C 39.92 0.3 1 - 802 173 ASP N N 119.54 0.2 1 - 803 174 GLY H H 8.37 0.02 1 - 804 174 GLY HA2 H 3.89 0.03 2 - 805 174 GLY HA3 H 3.64 0.04 2 - 806 174 GLY C C 171.44 0.1 1 - 807 174 GLY CA C 44.46 0.2 1 - 808 174 GLY N N 107.64 0.2 1 - 809 175 SER H H 8.13 0.04 1 - 810 175 SER HA H 4.44 0.03 1 - 811 175 SER C C 173.27 0.1 1 - 812 175 SER CA C 57.43 0.1 1 - 813 175 SER CB C 63.16 0.4 1 - 814 175 SER N N 119.04 0.4 1 - 815 176 VAL H H 8.22 0.04 1 - 816 176 VAL HA H 4.69 0.04 1 - 817 176 VAL C C 174.72 0.1 1 - 818 176 VAL CA C 60.18 0.2 1 - 819 176 VAL CB C 35.67 0.3 1 - 820 176 VAL N N 117.18 0.4 1 - 821 177 GLN H H 9.49 0.02 1 - 822 177 GLN C C 173.55 0.1 1 - 823 177 GLN CA C 52.39 0.2 1 - 824 177 GLN CB C 31.71 0.4 1 - 825 177 GLN N N 131.85 0.2 1 - 826 178 LEU H H 9.06 0.02 1 - 827 178 LEU HA H 4.96 0.04 1 - 828 178 LEU C C 174.09 0.1 1 - 829 178 LEU CA C 53.94 0.2 1 - 830 178 LEU CB C 43.58 0.3 1 - 831 178 LEU N N 136.47 0.2 1 - 832 179 ALA H H 9.30 1 1 - 833 179 ALA HA H 4.84 0.04 1 - 834 179 ALA C C 170.02 0.1 1 - 835 179 ALA CA C 49.90 0.1 1 - 836 179 ALA CB C 21.47 0.4 1 - 837 179 ALA N N 130.59 0.2 1 - 838 180 ASP H H 8.93 0.02 1 - 839 180 ASP HA H 4.62 0.04 1 - 840 180 ASP C C 171.13 0.1 1 - 841 180 ASP CA C 55.27 0.2 1 - 842 180 ASP CB C 41.73 0.3 1 - 843 180 ASP N N 138.28 0.2 1 - 844 181 HIS H H 9.26 0.02 1 - 845 181 HIS HA H 4.95 0.05 1 - 846 181 HIS C C 173.64 0.1 1 - 847 181 HIS CA C 55.30 0.2 1 - 848 181 HIS CB C 29.80 0.4 1 - 849 181 HIS N N 126.52 0.2 1 - 850 182 TYR H H 8.53 0.03 1 - 851 182 TYR HA H 4.60 0.03 1 - 852 182 TYR C C 175.26 0.1 1 - 853 182 TYR CA C 56.77 0.2 1 - 854 182 TYR CB C 39.34 0.4 1 - 855 182 TYR N N 126.72 0.3 1 - 856 183 GLN H H 8.72 0.02 1 - 857 183 GLN C C 174.09 0.1 1 - 858 183 GLN CA C 53.02 0.2 1 - 859 183 GLN CB C 33.53 0.4 1 - 860 183 GLN N N 132.07 0.2 1 - 861 184 GLN H H 9.24 0.03 1 - 862 184 GLN HA H 5.26 0.04 1 - 863 184 GLN C C 173.06 0.1 1 - 864 184 GLN CA C 54.41 0.2 1 - 865 184 GLN CB C 32.96 0.3 1 - 866 184 GLN N N 127.99 0.3 1 - 867 185 ASN H H 8.94 0.04 1 - 868 185 ASN HA H 4.20 0.03 1 - 869 185 ASN C C 174.01 0.1 1 - 870 185 ASN CA C 51.73 0.1 1 - 871 185 ASN N N 124.62 0.4 1 - 872 187 PRO CA C 62.87 0.2 1 - 873 187 PRO CB C 32.20 0.4 1 - 874 188 ILE H H 8.86 0.04 1 - 875 188 ILE HA H 4.32 0.03 1 - 876 188 ILE C C 171.68 0.1 1 - 877 188 ILE CA C 63.38 0.2 1 - 878 188 ILE CB C 38.45 0.3 1 - 879 188 ILE N N 128.03 0.4 1 - 880 189 GLY H H 9.33 0.02 1 - 881 189 GLY HA2 H 3.88 0.03 2 - 882 189 GLY HA3 H 3.96 0.04 2 - 883 189 GLY C C 170.93 0.1 1 - 884 189 GLY CA C 43.44 0.2 1 - 885 189 GLY N N 108.84 0.2 1 - 886 190 ASP H H 8.38 0.03 1 - 887 190 ASP HA H 3.91 0.03 1 - 888 190 ASP C C 175.03 0.1 1 - 889 190 ASP CA C 53.12 0.1 1 - 890 190 ASP CB C 41.30 0.3 1 - 891 190 ASP N N 118.70 0.3 1 - 892 191 GLY H H 8.41 0.02 1 - 893 191 GLY HA2 H 3.27 0.02 2 - 894 191 GLY HA3 H 3.96 0.03 2 - 895 191 GLY C C 171.39 0.1 1 - 896 191 GLY CA C 43.92 0.2 1 - 897 191 GLY N N 108.64 0.2 1 - 898 192 PRO CA C 62.46 0.1 1 - 899 192 PRO CB C 31.70 0.3 1 - 900 193 VAL CA C 58.38 0.1 1 - 901 193 VAL C C 171.95 0.3 1 - 902 193 VAL H H 9.14 0.1 1 - 903 193 VAL N N 138.05 0.3 1 - 904 193 VAL CB C 33.17 0.4 1 - 905 194 LEU C C 170.25 0.2 1 - 906 194 LEU CA C 53.40 0.2 1 - 907 194 LEU CB C 40.86 0.5 1 - 908 195 LEU H H 8.04 0.03 1 - 909 195 LEU C C 173.81 0.2 1 - 910 195 LEU CA C 49.47 0.2 1 - 911 195 LEU N N 124.15 0.3 1 - 912 199 HIS H H 8.69 0.04 1 - 913 199 HIS C C 174.37 0.1 1 - 914 199 HIS CA C 60.89 0.1 1 - 915 199 HIS N N 125.00 0.4 1 - 916 200 TYR H H 7.65 0.03 1 - 917 200 TYR C C 173.73 0.1 1 - 918 200 TYR CA C 59.77 0.1 1 - 919 200 TYR CB C 41.54 0.4 1 - 920 200 TYR N N 131.90 0.3 1 - 921 201 LEU H H 8.99 0.04 1 - 922 201 LEU C C 172.64 0.1 1 - 923 201 LEU CA C 53.33 0.1 1 - 924 201 LEU N N 130.21 0.4 1 - 925 206 ALA CA C 50.40 0.1 1 - 926 206 ALA CB C 22.63 0.2 1 - 927 207 LEU H H 9.08 0.03 1 - 928 207 LEU C C 174.89 0.2 1 - 929 207 LEU CA C 52.21 0.1 1 - 930 207 LEU N N 126.27 0.3 1 - 931 214 LYS H H 8.29 0.03 1 - 932 214 LYS C C 171.82 0.1 1 - 933 214 LYS CA C 52.41 0.2 1 - 934 214 LYS CB C 39.10 0.4 1 - 935 214 LYS N N 114.09 0.3 1 - 936 215 ARG H H 8.81 0.02 1 - 937 215 ARG C C 174.19 0.1 1 - 938 215 ARG CA C 54.26 0.2 1 - 939 215 ARG CB C 33.67 0.4 1 - 940 215 ARG N N 120.03 0.2 1 - 941 216 ASP C C 172.65 0.1 1 - 942 216 ASP CA C 55.18 0.1 1 - 943 216 ASP CB C 41.25 0.4 1 - 944 217 HIS H H 8.39 0.02 1 - 945 217 HIS C C 172.01 0.1 1 - 946 217 HIS CA C 55.87 0.2 1 - 947 217 HIS CB C 32.80 0.3 1 - 948 217 HIS N N 128.48 0.2 1 - 949 218 MET H H 7.78 0.03 1 - 950 218 MET C C 178.89 0.1 1 - 951 218 MET CA C 54.19 0.3 1 - 952 218 MET CB C 37.82 0.4 1 - 953 218 MET N N 116.80 0.3 1 - 954 219 VAL H H 7.62 0.03 1 - 955 219 VAL C C 174.72 0.1 1 - 956 219 VAL CA C 61.58 0.2 1 - 957 219 VAL CB C 32.29 0.3 1 - 958 219 VAL N N 131.39 0.3 1 - 959 220 LEU H H 9.40 0.02 1 - 960 220 LEU HA H 4.99 0.03 1 - 961 220 LEU C C 175.45 0.1 1 - 962 220 LEU CA C 52.88 0.1 1 - 963 220 LEU CB C 46.72 0.5 1 - 964 220 LEU N N 135.98 0.2 1 - 965 221 LEU H H 8.54 0.02 1 - 966 221 LEU HA H 5.17 0.03 1 - 967 221 LEU C C 175.63 0.1 1 - 968 221 LEU CA C 52.95 0.2 1 - 969 221 LEU N N 135.44 0.2 1 - 970 222 GLU CA C 54.25 0.3 1 - 971 222 GLU CB C 34.77 0.4 1 - 972 223 PHE H H 9.05 0.02 1 - 973 223 PHE C C 174.28 0.1 1 - 974 223 PHE CA C 55.39 0.1 1 - 975 223 PHE N N 128.51 0.2 1 - 976 224 VAL H H 9.61 0.02 1 - 977 224 VAL C C 172.27 0.1 1 - 978 224 VAL CA C 59.98 0.1 1 - 979 224 VAL CB C 34.25 0.4 1 - 980 224 VAL N N 127.58 0.2 1 - 981 225 THR H H 8.47 0.02 1 - 982 225 THR HA H 5.13 0.04 1 - 983 225 THR C C 173.52 0.1 1 - 984 225 THR CA C 59.20 0.1 1 - 985 225 THR CB C 70.82 0.2 1 - 986 225 THR N N 123.72 0.2 1 - 987 226 ALA H H 8.29 0.02 1 - 988 226 ALA HA H 4.71 0.03 1 - 989 226 ALA C C 176.35 0.1 1 - 990 226 ALA CA C 50.73 0.1 1 - 991 226 ALA CB C 19.29 0.3 1 - 992 226 ALA N N 133.55 0.2 1 - 993 227 ALA H H 8.82 0.04 1 - 994 227 ALA HA H 4.39 0.02 1 - 995 227 ALA C C 173.00 0.1 1 - 996 227 ALA CA C 50.83 0.1 1 - 997 227 ALA CB C 22.07 0.2 1 - 998 227 ALA N N 124.99 0.4 1 - 999 228 GLY H H 8.22 0.02 1 - 1000 228 GLY HA2 H 3.87 0.03 2 - 1001 228 GLY HA3 H 3.91 0.04 2 - 1002 228 GLY C C 172.91 0.1 1 - 1003 228 GLY CA C 44.80 0.1 1 - 1004 228 GLY N N 100.60 0.2 1 - 1005 229 ILE H H 7.24 0.02 1 - 1006 229 ILE C C 174.63 0.1 1 - 1007 229 ILE CA C 59.83 0.1 1 - 1008 229 ILE N N 121.11 0.2 1 - 1009 230 THR CA C 54.72 0.2 1 - 1010 230 THR CB C 68.84 0.4 1 - 1011 231 HIS H H 8.02 0.02 1 - 1012 231 HIS C C 173.59 0.2 1 - 1013 231 HIS CA C 55.24 0.3 1 - 1014 231 HIS CB C 32.88 0.2 1 - 1015 231 HIS N N 131.24 0.2 1 - 1016 232 GLY H H 7.43 0.02 1 - 1017 232 GLY C C 173.00 0.2 1 - 1018 232 GLY CA C 45.49 0.2 1 - 1019 232 GLY N N 116.28 0.2 1 - 1020 233 MET CA C 55.33 0.1 1 - 1021 233 MET CB C 32.61 0.4 1 - 1022 234 ASP H H 8.43 0.04 1 - 1023 234 ASP C C 172.55 0.1 1 - 1024 234 ASP CA C 54.15 0.1 1 - 1025 234 ASP N N 123.32 0.4 1 - 1026 235 GLU H H 8.26 0.02 1 - 1027 235 GLU C C 174.61 0.1 1 - 1028 235 GLU CA C 55.76 0.1 1 - 1029 235 GLU CB C 30.17 0.3 1 - 1030 235 GLU N N 122.65 0.2 1 - 1031 236 LEU H H 8.09 0.04 1 - 1032 236 LEU C C 172.73 0.1 1 - 1033 236 LEU CA C 54.46 0.1 1 - 1034 236 LEU CB C 42.10 0.3 1 - 1035 236 LEU N N 125.83 0.4 1 - 1036 237 TYR H H 7.59 0.02 1 - 1037 237 TYR C C 172.73 0.1 1 - 1038 237 TYR CA C 58.35 0.1 1 - 1039 237 TYR N N 128.95 0.2 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr5536.str.corr b/train_model/shifts/bmr5536.str.corr deleted file mode 100644 index 0bac5b8..0000000 --- a/train_model/shifts/bmr5536.str.corr +++ /dev/null @@ -1,1654 +0,0 @@ -data_5536 - -#Corrected using PDB structure: 5NUC_ -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 24 K HA 5.44 4.67 -# 39 V HA 4.29 5.16 -# 46 H HA 4.97 3.97 -# 82 T HA 4.12 4.99 -# -#After reference correction, the following residues still -#have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 54 Y C 176.23 171.21 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.02 -0.09 -0.05 -0.14 -1.46 -0.05 -# -#bmr5536.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr5536.str file): -#HA CA CB CO N HN -#N/A -0.07 -0.07 -0.14 -1.46 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 +/-0.13 +/-0.16 +/-0.16 +/-0.42 +/-0.07 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.815 0.974 0.995 0.756 0.847 0.694 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.135 0.661 0.790 0.809 2.057 0.336 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -1H, 13C, and 15N Chemical Shift Assignments for G88W110 fragment of -Staphylococcal Nuclease -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Liu Dongsheng . . - 2 Ye Keqiong . . - 3 Feng Yingang . . - 4 Wang Jinfeng . . - - stop_ - - _BMRB_accession_number 5536 - _BMRB_flat_file_name bmr5536.str - _Entry_type new - _Submission_date 2002-09-22 - _Accession_date 2002-09-23 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 502 - '15N chemical shifts' 109 - '13C chemical shifts' 463 - - stop_ - - loop_ - _Related_BMRB_accession_number - _Relationship - - 4905 "Urea-denatured G88W-110 Fragment of Staphylococcal Nuclease" - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Native-like partially folded conformations and folding process revealed in the -N-terminal large fragments of staphylococcal nuclease: a study by NMR -spectroscopy -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code . - _PubMed_ID 12850150 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Feng Yingang . . - 2 Liu Dongsheng . . - 3 Wang Jinfeng . . - - stop_ - - _Journal_abbreviation "J. Mol. Biol." - _Journal_volume 330 - _Journal_issue 4 - _Page_first 821 - _Page_last 837 - _Year 2003 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_G88W110 - _Saveframe_category molecular_system - - _Mol_system_name "G88W110 fragment of Staphylococcal Nuclease" - _Abbreviation_common G88W110 - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - "G88W110 monomer" $G88W110_Snase - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'not present' - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_G88W110_Snase - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "Staphylococcal nuclease" - _Name_variant "1-110 fragment G88W" - _Abbreviation_common "G88W110 Snase" - _Mol_thiol_state 'not present' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 110 - _Mol_residue_sequence -; -ATSTKKLHKEPATLIKAIDG -DTVKLMYKGQPMTFRLLLVD -TPETKHPKKGVEKYGPEASA -FTKKMVENAKKIEVEFDKGQ -RTDKYGRWLAYIYADGKMVN -EALVRQGLAK -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 ALA 2 THR 3 SER 4 THR 5 LYS - 6 LYS 7 LEU 8 HIS 9 LYS 10 GLU - 11 PRO 12 ALA 13 THR 14 LEU 15 ILE - 16 LYS 17 ALA 18 ILE 19 ASP 20 GLY - 21 ASP 22 THR 23 VAL 24 LYS 25 LEU - 26 MET 27 TYR 28 LYS 29 GLY 30 GLN - 31 PRO 32 MET 33 THR 34 PHE 35 ARG - 36 LEU 37 LEU 38 LEU 39 VAL 40 ASP - 41 THR 42 PRO 43 GLU 44 THR 45 LYS - 46 HIS 47 PRO 48 LYS 49 LYS 50 GLY - 51 VAL 52 GLU 53 LYS 54 TYR 55 GLY - 56 PRO 57 GLU 58 ALA 59 SER 60 ALA - 61 PHE 62 THR 63 LYS 64 LYS 65 MET - 66 VAL 67 GLU 68 ASN 69 ALA 70 LYS - 71 LYS 72 ILE 73 GLU 74 VAL 75 GLU - 76 PHE 77 ASP 78 LYS 79 GLY 80 GLN - 81 ARG 82 THR 83 ASP 84 LYS 85 TYR - 86 GLY 87 ARG 88 TRP 89 LEU 90 ALA - 91 TYR 92 ILE 93 TYR 94 ALA 95 ASP - 96 GLY 97 LYS 98 MET 99 VAL 100 ASN - 101 GLU 102 ALA 103 LEU 104 VAL 105 ARG - 106 GLN 107 GLY 108 LEU 109 ALA 110 LYS - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 2SOB "Sn-Ob, Ob-Fold Sub-Domain Of StaphylococcalNuclease, Nmr, 10 Structures" 106.80 103 98 99 3e-52 - PDB 1ENA "Staphylococcal Nuclease (E.C.3.1.31.1)Mutation With Asp 21 Replaced By Glu (D21e) ComplexedWith A Calcium Ion" 81.48 135 98 99 8e-53 - PDB 2ENB "Staphylococcal Nuclease (E.C.3.1.31.1)Mutation With Asp 21 Replaced By Glu (D21e) ComplexedWith The Inhibitor Thymidine 3',5'-Diphosphate" 81.48 135 98 99 8e-53 - PDB 1EQV "A Chain A, Simplification Of A Protein Loop InStaphylococcal Nuclease" 80.88 136 99 99 7e-54 - PDB 1KAA "Staphylococcal Nuclease (E.C.3.1.33.1) MutantWith Lys 116 Replaced By Ala (K116a)" 80.88 136 99 99 7e-54 - PDB 1KAB "Staphylococcal Nuclease (E.C.3.1.33.1) MutantWith Lys 116 Replaced By Gly (K116g)" 80.88 136 99 99 7e-54 - PDB 1SND "A Chain A, Staphylococcal Nuclease DimerContaining A Deletion Of Residues 114-119 Complexed WithCalcium Chloride And The Competitive InhibitorDeoxythymidine-3',5'-Diphosphate" 76.92 143 99 99 2e-56 - PDB 1EY0 "A Chain A, Structure Of Wild-Type S. NucleaseAt 1.6 A Resolution" 73.83 149 99 99 2e-56 - PDB 1EY7 "A Chain A, Structure Of S. NucleaseStabilizing Mutant S128a" 73.83 149 99 99 2e-56 - PDB 1EY8 "A Chain A, Structure Of S. NucleaseStabilizing Triple Mutant P117gH124LS128A" 73.83 149 99 99 2e-56 - PDB 1EYD "A Chain A, Structure Of Wild-Type S. NucleaseAt 1.7 A Resolution" 73.83 149 99 99 2e-56 - PDB 1F2M "A Chain A, Simplification Of A Protein Loop InStaphylococcal Nuclease" 73.83 149 99 99 2e-56 - PDB 1F2Y "A Chain A, Simplification Of A Protein Loop InStaphylococcal Nuclease" 73.83 149 99 99 2e-56 - PDB 1F2Z "A Chain A, Simplification Of A Protein Loop InStaphylococcal Nuclease" 73.83 149 99 99 2e-56 - PDB 1JOK "A Chain A, Averaged Structure ForStaphylococcal Nuclease-H124l In Ternary Complex WithCa2+ And Thymidine-3',5'-Bisphosphate" 73.83 149 99 99 2e-56 - PDB 1JOO "A Chain A, Averaged Structure For UnligatedStaphylococcal Nuclease- H124l" 73.83 149 99 99 2e-56 - PDB 1JOQ "A Chain A, Ensemble Structures ForStaphylococcal Nuclease-H124l In Ternary Complex WithCa2+ And Thymidine-3',5'-Bisphosphate" 73.83 149 99 99 2e-56 - PDB 1JOR "A Chain A, Ensemble Structures For UnligatedStaphylococcal Nuclease- H124l" 73.83 149 99 99 2e-56 - PDB 1KDA "Staphylococcal Nuclease (E.C.3.1.31.1) MutantWith Lys 116 Replaced By Asp (K116d)" 73.83 149 99 99 2e-56 - PDB 1KDB "Staphylococcal Nuclease (E.C.3.1.31.1) MutantWith Lys 116 Replaced By Glu (K116e)" 73.83 149 99 99 2e-56 - PDB 1KDC "Staphylococcal Nuclease (E.C.3.1.31.1) MutantWith Lys 116 Replaced By Asn (K116n)" 73.83 149 99 99 2e-56 - PDB 1NSN "S Chain S, Immunoglobulin, StaphylococcalNuclease Mol_id: 1; Molecule: Igg Fab (Igg1, Kappa);Chain: L, H; Domain: Fragment N10; Synonym: N10 FabImmunoglobulin; Mol_id: 2; Molecule: StaphylococcalNuclease; Chain: S; Synonym: Staphylococcal NucleaseRibonucleate,(Deoxyribonucleate)-3'-Nucleotidohydrolase; Ec:3.1.31.1; Engineered: Yes" 73.83 149 99 99 2e-56 - PDB 1SNC "Staphylococcal Nuclease (E.C.3.1.31.1) ComplexWith A Calcium Ion And 3-Prime, 5-Prime-DeoxythymidineBisphosphate" 73.83 149 99 99 2e-56 - PDB 1SNO "Protein Stability In Staphylococcal Nuclease" 73.83 149 99 99 2e-56 - PDB 1SNP "Protein Stability In Staphylococcal Nuclease" 73.83 149 99 99 2e-56 - PDB 1STG "Staphylococcal Nuclease (E.C.3.1.31.1)" 73.83 149 99 99 2e-56 - PDB 1STH "Staphylococcal Nuclease (E.C.3.1.31.1)Complexed With Co(Ii) Ion And Thymidine3',5'-Bisphosphate (Pdtp)" 73.83 149 99 99 2e-56 - PDB 1STN "Staphylococcal Nuclease (E.C.3.1.31.1)" 73.83 149 99 99 2e-56 - PDB 1SYC "Staphylococcal Nuclease (E.C.3.1.31.1) MutantWith Pro 117 Replaced By Gly (P117g)" 73.83 149 99 99 2e-56 - PDB 1SYD "Staphylococcal Nuclease (E.C.3.1.31.1) MutantWith Pro 117 Replaced By Gly (P117g) Complexed With2'-Deoxy-3'-5'-Diphosphothymidine And Calcium" 73.83 149 99 99 2e-56 - PDB 1SYE "Staphylococcal Nuclease (E.C.3.1.31.1) MutantWith Pro 117 Replaced By Thr (P117t)" 73.83 149 99 99 2e-56 - PDB 1SYF "Staphylococcal Nuclease (E.C.3.1.31.1) MutantWith Pro 117 Replaced By Thr (P117t) Complexed With2'-Deoxy-3'-5'-Diphosphothymidine And Calcium" 73.83 149 99 99 2e-56 - PDB 1SYG "Staphylococcal Nuclease (E.C.3.1.31.1) MutantWith Pro 117 Replaced By Ala (P117a)" 73.83 149 99 99 2e-56 - PDB 1A2T "Staphylococcal Nuclease, B-MercaptoethanolDisulfide To V23c Variant" 73.83 149 98 98 6e-56 - PDB 1A2U "Staphylococcal Nuclease, V23c Variant,Complex With 1-N-Butane Thiol And 3',5'-ThymidineDiphosphate" 73.83 149 98 98 6e-56 - PDB 1A3T "Staphylococcal Nuclease, V23c Variant,Complex With 2-Fluoroethane Thiol And 3',5'-ThymidineDiphosphate" 73.83 149 98 98 6e-56 - PDB 1A3U "Staphylococcal Nuclease, Cyclohexane ThiolDisulfide To V23c Variant" 73.83 149 98 98 6e-56 - PDB 1A3V "Staphylococcal Nuclease, Cyclopentane ThiolDisulfide To V23c Variant" 73.83 149 98 98 6e-56 - PDB 1AEX "Staphylococcal Nuclease, Methane ThiolDisulfide To V23c Variant" 73.83 149 98 98 6e-56 - PDB 1ENC "Staphylococcal Nuclease (E.C.3.1.31.1) MutantWith Asp 21 Replaced By Glu (D21e) Complexed With ACalcium Ion And The Inhibitor Thymidine3',5'-Diphosphate" 73.83 149 98 99 5e-56 - PDB 1EY4 "A Chain A, Structure Of S. NucleaseStabilizing Mutant S59a" 73.83 149 98 99 4e-56 - PDB 1EY5 "A Chain A, Structure Of S. NucleaseStabilizing Mutant T33v" 73.83 149 98 98 6e-56 - PDB 1EY6 "A Chain A, Structure Of S. NucleaseStabilizing Mutant T41i" 73.83 149 98 98 8e-56 - PDB 1EY9 "A Chain A, Structure Of S. NucleaseStabilizing Quadruple Mutant T41iP117GH124LS128A" 73.83 149 98 98 8e-56 - PDB 1EZ8 "A Chain A, Structure Of S. NucleaseStabilizing Mutant T33v" 73.83 149 98 98 6e-56 - PDB 1NUC "Staphylococcal Nuclease, V23c Variant" 73.83 149 98 98 6e-56 - PDB 1SNM "Staphylococcal Nuclease (E.C.3.1.31.1) Mutant(Glu 43 Replaced By Asp) (E43D) Complex With A CalciumIon And 3-Prime, 5-Prime-Deoxythymidine Bisphosphate" 73.83 149 98 99 4e-56 - PDB 1SNQ "Protein Stability In Staphylococcal Nuclease" 73.83 149 98 98 2e-55 - PDB 2NUC "Staphlococcal Nuclease, Ethane ThiolDisulfide To V23c Variant" 73.83 149 98 98 6e-56 - PDB 2SNM "Staphylococcal Nuclease (E.C.3.1.31.1) MutantWith Val 66 Replaced By Lys (V66k)" 73.83 149 98 98 8e-56 - PDB 2SNS "Staphylococcal Nuclease (E.C.3.1.33.1) ComplexWith 2(Prime)-Deoxy-3(Prime)-5(Prime)-Diphosphothymidine" 73.83 149 98 99 6e-56 - PDB 3NUC "Staphlococcal Nuclease, 1-N-Propane ThiolDisulfide To V23c Variant" 73.83 149 98 98 6e-56 - PDB 5NUC "Staphylococcal Nuclease, 1-N-Pentane ThiolDisulfide To V23c Variant" 73.83 149 98 98 6e-56 - PDB 1STY "Staphylococcal Nuclease (E.C.3.1.31.1)Insertion Mutant With Glycine Residue Inserted In AnAlpha Helix, Between Arg126 And Lys127 (126g127) ComplexWith Calcium And Inhibitor Thymidine 3',5'-Bisphosphate)" 73.33 150 99 99 2e-56 - PDB 1STB "Staphylococcal Nuclease (E.C.3.1.31.1)Insertion Mutant With Leu Inserted At The End Of TheThird Beta-Strand Between Leu 36 And Leu 37 (Ins(L36-L))Complexed With Thymidine 3',5'-Diphosphate And Calcium" 73.33 150 98 98 4e-55 - DBJ BAB94634.1 "staphylococcal nuclease [Staphylococcusaureus subsp. aureus MW2]" 48.25 228 99 99 2e-56 - DBJ BAB41979.1 "staphylococcal nuclease [Staphylococcusaureus subsp. aureus N315]" 48.25 228 98 98 6e-56 - DBJ BAB56977.1 "staphylococcal nuclease [Staphylococcusaureus subsp. aureus Mu50]" 48.25 228 98 98 6e-56 - EMBL CAG39855.1 "thermonuclease precursor[Staphylococcus aureus subsp. aureus MRSA252]" 48.25 228 99 99 2e-56 - EMBL CAG42530.1 "thermonuclease precursor[Staphylococcus aureus subsp. aureus MSSA476]" 48.25 228 99 99 2e-56 - EMBL CAA24594.1 "nuclease [Staphylococcus aureus]" 47.62 231 99 99 2e-56 - GenBank AAC14660.1 "deltaSP-Nuc [Cloning vector pFUN]" 70.97 155 99 99 2e-56 - PIR H89852 "staphylococcal nuclease [imported] -Staphylococcus aureus (strain N315)" 48.25 228 98 98 6e-56 - PIR NCSAF "micrococcal nuclease (EC 3.1.31.1) precursor -Staphylococcus aureus" 47.62 231 99 99 2e-56 - PRF 710414A nuclease 73.83 149 99 99 2e-56 - PRF 1109959A nuclease,staphylococcal 45.45 242 99 99 2e-56 - REF NP_645586.1 "staphylococcal nuclease[Staphylococcus aureus subsp. aureus MW2]" 48.25 228 99 99 2e-56 - REF YP_040271.1 "thermonuclease precursor[Staphylococcus aureus subsp. aureus MRSA252]" 48.25 228 99 99 2e-56 - REF YP_042882.1 "thermonuclease precursor[Staphylococcus aureus subsp. aureus MSSA476]" 48.25 228 99 99 2e-56 - REF NP_371339.1 "staphylococcal nuclease[Staphylococcus aureus subsp. aureus Mu50]" 48.25 228 98 98 6e-56 - REF NP_374001.1 "staphylococcal nuclease[Staphylococcus aureus subsp. aureus N315]" 48.25 228 98 98 6e-56 - SWISS-PROT P00644 "NUC_STAAU Thermonuclease precursor (TNase)(Micrococcal nuclease) (Staphylococcal nuclease)" 47.62 231 99 99 2e-56 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $G88W110_Snase "Staphylococcus aureus" 1280 Eubacteria . Staphylococcus aureus - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $G88W110_Snase 'recombinant technology' . . . . . - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_Sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Concentration_min_value - _Concentration_max_value - _Isotopic_labeling - - $G88W110_Snase . mM 2.0 2.5 "[U-95% 13C; U-90% 15N]" - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_FELIX - _Saveframe_category software - - _Name FELIX - _Version 97 - - loop_ - _Task - - "data processing" - "peak assignments" - - stop_ - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DMX - _Field_strength 600 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -2D 1H-1H DQF-COSY -2D 1H-1H NOESY -2D 1H-1H TOCSY -2D 1H-15N HSQC -3D 1H-1H-15N NOESY -3D 1H-1H-15N TOCSY -3D HNCACB -3D CBCA(CO)NH -3D HNCO -3D HN(CA)CO -3D HCCONH -3D HCCH-TOCSY -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_Ex-cond_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 4.9 0.2 n/a - temperature 305 1 K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 - DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 - DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shifts - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $Sample_1 - - stop_ - - _Sample_conditions_label $Ex-cond_1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name "G88W110 monomer" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 ALA CA C 51.79 0.3 1 - 2 1 ALA HB H 1.58 0.02 1 - 3 1 ALA HA H 4.21 0.02 1 - 4 1 ALA CB C 19.48 0.3 1 - 5 1 ALA C C 174.00 0.3 1 - 6 2 THR N N 114.31 0.2 1 - 7 2 THR HG2 H 1.26 0.02 1 - 8 2 THR HB H 4.21 0.02 1 - 9 2 THR HA H 4.42 0.02 1 - 10 2 THR H H 8.61 0.02 1 - 11 2 THR CA C 62.04 0.3 1 - 12 2 THR CG2 C 21.59 0.3 1 - 13 2 THR CB C 69.81 0.3 1 - 14 2 THR C C 174.27 0.3 1 - 15 3 SER HB3 H 3.95 0.02 2 - 16 3 SER CB C 63.91 0.3 1 - 17 3 SER HB2 H 3.88 0.02 2 - 18 3 SER N N 118.11 0.2 1 - 19 3 SER HA H 4.59 0.02 1 - 20 3 SER H H 8.51 0.02 1 - 21 3 SER CA C 58.01 0.3 1 - 22 3 SER C C 174.77 0.3 1 - 23 4 THR N N 116.12 0.2 1 - 24 4 THR HG2 H 1.23 0.02 1 - 25 4 THR HB H 4.25 0.02 1 - 26 4 THR C C 174.41 0.3 1 - 27 4 THR H H 8.30 0.02 1 - 28 4 THR HA H 4.35 0.02 1 - 29 4 THR CA C 61.95 0.3 1 - 30 4 THR CB C 69.64 0.3 1 - 31 4 THR CG2 C 21.64 0.3 1 - 32 5 LYS HB2 H 1.82 0.02 2 - 33 5 LYS HA H 4.33 0.02 1 - 34 5 LYS H H 8.29 0.02 1 - 35 5 LYS N N 123.24 0.2 1 - 36 5 LYS HB3 H 1.75 0.02 2 - 37 5 LYS CE C 42.21 0.3 1 - 38 5 LYS CB C 33.12 0.3 1 - 39 5 LYS C C 176.14 0.3 1 - 40 5 LYS CG C 24.80 0.3 1 - 41 5 LYS CA C 56.34 0.3 1 - 42 5 LYS CD C 29.18 0.3 1 - 43 6 LYS CA C 56.14 0.3 1 - 44 6 LYS N N 122.27 0.2 1 - 45 6 LYS CB C 33.09 0.3 1 - 46 6 LYS C C 176.02 0.3 1 - 47 6 LYS CD C 29.15 0.3 1 - 48 6 LYS H H 8.32 0.02 1 - 49 6 LYS HA H 4.32 0.02 1 - 50 6 LYS CG C 24.78 0.3 1 - 51 7 LEU HD2 H 0.82 0.02 2 - 52 7 LEU HB2 H 1.69 0.02 2 - 53 7 LEU HB3 H 1.42 0.02 2 - 54 7 LEU HD1 H 0.92 0.02 2 - 55 7 LEU HG H 1.70 0.02 1 - 56 7 LEU H H 8.17 0.02 1 - 57 7 LEU N N 122.36 0.2 1 - 58 7 LEU CD1 C 25.37 0.3 1 - 59 7 LEU C C 176.22 0.3 1 - 60 7 LEU CB C 42.95 0.3 1 - 61 7 LEU CG C 26.96 0.3 1 - 62 7 LEU CA C 54.29 0.3 1 - 63 7 LEU HA H 4.45 0.02 1 - 64 7 LEU CD2 C 22.84 0.3 1 - 65 8 HIS H H 8.57 0.02 1 - 66 8 HIS CD2 C 120.26 0.3 1 - 67 8 HIS HA H 4.86 0.02 1 - 68 8 HIS HB2 H 3.26 0.02 2 - 69 8 HIS HB3 H 3.13 0.02 2 - 70 8 HIS HE1 H 8.55 0.02 1 - 71 8 HIS HD2 H 7.28 0.02 1 - 72 8 HIS N N 117.55 0.2 1 - 73 8 HIS C C 173.44 0.3 1 - 74 8 HIS CB C 30.60 0.3 1 - 75 8 HIS CE1 C 136.39 0.3 1 - 76 8 HIS CA C 54.54 0.3 1 - 77 9 LYS HD2 H 0.77 0.02 2 - 78 9 LYS CA C 56.83 0.3 1 - 79 9 LYS C C 176.39 0.3 1 - 80 9 LYS CB C 33.83 0.3 1 - 81 9 LYS CG C 25.36 0.3 1 - 82 9 LYS HA H 4.47 0.02 1 - 83 9 LYS HG2 H 1.21 0.02 2 - 84 9 LYS H H 8.41 0.02 1 - 85 9 LYS HD3 H 0.95 0.02 2 - 86 9 LYS HE2 H 2.12 0.02 2 - 87 9 LYS HE3 H 1.97 0.02 2 - 88 9 LYS HG3 H 0.85 0.02 2 - 89 9 LYS CD C 29.12 0.3 1 - 90 9 LYS CE C 40.82 0.3 1 - 91 9 LYS N N 122.20 0.2 1 - 92 10 GLU C C 173.16 0.3 1 - 93 10 GLU HB3 H 2.14 0.02 2 - 94 10 GLU HB2 H 2.47 0.02 2 - 95 10 GLU H H 9.01 0.02 1 - 96 10 GLU HA H 5.06 0.02 1 - 97 10 GLU CA C 53.70 0.3 1 - 98 10 GLU N N 122.60 0.2 1 - 99 10 GLU CB C 33.68 0.3 1 - 100 11 PRO HB3 H 2.44 0.02 2 - 101 11 PRO HG2 H 2.18 0.02 2 - 102 11 PRO HA H 4.95 0.02 1 - 103 11 PRO HD2 H 3.95 0.02 2 - 104 11 PRO HD3 H 3.87 0.02 2 - 105 11 PRO HG3 H 2.11 0.02 2 - 106 11 PRO CB C 33.16 0.3 1 - 107 11 PRO CA C 63.10 0.3 1 - 108 11 PRO CG C 27.30 0.3 1 - 109 11 PRO CD C 50.65 0.3 1 - 110 11 PRO HB2 H 2.05 0.02 2 - 111 11 PRO C C 175.41 0.3 1 - 112 12 ALA CB C 24.63 0.3 1 - 113 12 ALA CA C 51.48 0.3 1 - 114 12 ALA C C 175.32 0.3 1 - 115 12 ALA H H 8.15 0.02 1 - 116 12 ALA N N 119.71 0.2 1 - 117 12 ALA HB H 1.38 0.02 1 - 118 12 ALA HA H 4.99 0.02 1 - 119 13 THR H H 8.19 0.02 1 - 120 13 THR CB C 71.41 0.3 1 - 121 13 THR C C 174.04 0.3 1 - 122 13 THR N N 108.95 0.2 1 - 123 13 THR CA C 60.52 0.3 1 - 124 13 THR CG2 C 22.29 0.3 1 - 125 13 THR HA H 4.72 0.02 1 - 126 13 THR HB H 4.12 0.02 1 - 127 13 THR HG2 H 1.29 0.02 1 - 128 14 LEU H H 9.20 0.02 1 - 129 14 LEU CA C 56.80 0.3 1 - 130 14 LEU C C 176.69 0.3 1 - 131 14 LEU CB C 42.99 0.3 1 - 132 14 LEU CD1 C 23.63 0.3 1 - 133 14 LEU N N 124.88 0.2 1 - 134 14 LEU HD2 H 0.93 0.02 2 - 135 14 LEU HA H 4.16 0.02 1 - 136 14 LEU HB2 H 1.98 0.02 2 - 137 14 LEU HB3 H 1.21 0.02 2 - 138 14 LEU HD1 H 0.76 0.02 2 - 139 14 LEU CD2 C 27.05 0.3 1 - 140 15 ILE H H 8.46 0.02 1 - 141 15 ILE C C 175.94 0.3 1 - 142 15 ILE CB C 38.86 0.3 1 - 143 15 ILE CG1 C 27.71 0.3 1 - 144 15 ILE CG2 C 16.86 0.3 1 - 145 15 ILE N N 124.81 0.2 1 - 146 15 ILE CA C 63.90 0.3 1 - 147 15 ILE HD1 H 0.83 0.02 1 - 148 15 ILE HA H 4.23 0.02 1 - 149 15 ILE HB H 1.36 0.02 1 - 150 15 ILE HG12 H 1.02 0.02 2 - 151 15 ILE HG13 H 1.64 0.02 2 - 152 15 ILE HG2 H 0.91 0.02 1 - 153 15 ILE CD1 C 14.30 0.3 1 - 154 16 LYS N N 114.26 0.2 1 - 155 16 LYS H H 8.05 0.02 1 - 156 16 LYS HA H 4.40 0.02 1 - 157 16 LYS HB3 H 1.86 0.02 2 - 158 16 LYS HG2 H 1.25 0.02 2 - 159 16 LYS HG3 H 1.33 0.02 2 - 160 16 LYS HB2 H 1.76 0.02 2 - 161 16 LYS CE C 42.14 0.3 1 - 162 16 LYS CA C 56.45 0.3 1 - 163 16 LYS C C 173.93 0.3 1 - 164 16 LYS CB C 36.03 0.3 1 - 165 16 LYS CG C 24.38 0.3 1 - 166 16 LYS CD C 29.21 0.3 1 - 167 17 ALA H H 9.59 0.02 1 - 168 17 ALA HA H 4.56 0.02 1 - 169 17 ALA CB C 18.19 0.3 1 - 170 17 ALA C C 175.33 0.3 1 - 171 17 ALA N N 129.77 0.2 1 - 172 17 ALA CA C 52.06 0.3 1 - 173 17 ALA HB H 1.40 0.02 1 - 174 18 ILE H H 8.07 0.02 1 - 175 18 ILE HD1 H 0.77 0.02 1 - 176 18 ILE CA C 63.26 0.3 1 - 177 18 ILE C C 175.40 0.3 1 - 178 18 ILE CB C 38.33 0.3 1 - 179 18 ILE CG2 C 16.61 0.3 1 - 180 18 ILE N N 124.53 0.2 1 - 181 18 ILE HG2 H 0.83 0.02 1 - 182 18 ILE HA H 3.98 0.02 1 - 183 18 ILE HB H 1.59 0.02 1 - 184 18 ILE CD1 C 13.07 0.3 1 - 185 18 ILE HG12 H 1.13 0.02 2 - 186 18 ILE HG13 H 1.44 0.02 2 - 187 18 ILE CG1 C 28.01 0.3 1 - 188 19 ASP CB C 39.85 0.3 1 - 189 19 ASP N N 117.52 0.2 1 - 190 19 ASP HA H 4.54 0.02 1 - 191 19 ASP H H 8.26 0.02 1 - 192 19 ASP CA C 53.81 0.3 1 - 193 19 ASP C C 176.49 0.3 1 - 194 20 GLY HA3 H 3.71 0.02 2 - 195 20 GLY HA2 H 3.55 0.02 2 - 196 20 GLY H H 8.58 0.02 1 - 197 20 GLY CA C 47.35 0.3 1 - 198 20 GLY N N 102.92 0.2 1 - 199 20 GLY C C 172.60 0.3 1 - 200 21 ASP H H 8.01 0.02 1 - 201 21 ASP N N 111.74 0.2 1 - 202 21 ASP C C 175.36 0.3 1 - 203 21 ASP CB C 42.12 0.3 1 - 204 21 ASP HB3 H 2.94 0.02 2 - 205 21 ASP HB2 H 2.36 0.02 2 - 206 21 ASP HA H 4.93 0.02 1 - 207 21 ASP CA C 52.05 0.3 1 - 208 22 THR H H 7.62 0.02 1 - 209 22 THR HG2 H 1.03 0.02 1 - 210 22 THR CG2 C 21.86 0.3 1 - 211 22 THR HB H 3.80 0.02 1 - 212 22 THR C C 173.97 0.3 1 - 213 22 THR CA C 62.31 0.3 1 - 214 22 THR N N 115.28 0.2 1 - 215 22 THR HA H 5.46 0.02 1 - 216 22 THR CB C 69.79 0.3 1 - 217 23 VAL HG2 H 0.87 0.02 2 - 218 23 VAL N N 121.45 0.2 1 - 219 23 VAL HG1 H 0.83 0.02 2 - 220 23 VAL HB H 1.88 0.02 1 - 221 23 VAL HA H 4.60 0.02 1 - 222 23 VAL CG2 C 22.47 0.3 1 - 223 23 VAL CG1 C 20.55 0.3 1 - 224 23 VAL C C 172.33 0.3 1 - 225 23 VAL CA C 60.45 0.3 1 - 226 23 VAL CB C 36.26 0.3 1 - 227 23 VAL H H 9.13 0.02 1 - 228 24 LYS H H 9.36 0.02 1 - 229 24 LYS HA H 5.47 0.02 1 - 230 24 LYS HB3 H 1.70 0.02 2 - 231 24 LYS HB2 H 1.95 0.02 2 - 232 24 LYS CD C 30.18 0.3 1 - 233 24 LYS CE C 41.96 0.3 1 - 234 24 LYS CG C 25.54 0.3 1 - 235 24 LYS CB C 34.77 0.3 1 - 236 24 LYS C C 175.45 0.3 1 - 237 24 LYS N N 126.90 0.2 1 - 238 24 LYS CA C 55.56 0.3 1 - 239 25 LEU HB2 H 1.48 0.02 2 - 240 25 LEU HB3 H 1.83 0.02 2 - 241 25 LEU HG H 1.66 0.02 1 - 242 25 LEU HD1 H 0.82 0.02 2 - 243 25 LEU HA H 5.24 0.02 1 - 244 25 LEU H H 9.45 0.02 1 - 245 25 LEU CA C 53.00 0.3 1 - 246 25 LEU C C 174.17 0.3 1 - 247 25 LEU CD1 C 25.34 0.3 1 - 248 25 LEU CB C 45.82 0.3 1 - 249 25 LEU HD2 H 0.36 0.02 2 - 250 25 LEU CD2 C 25.53 0.3 1 - 251 25 LEU N N 126.04 0.2 1 - 252 25 LEU CG C 27.01 0.3 1 - 253 26 MET CA C 54.48 0.3 1 - 254 26 MET H H 9.62 0.02 1 - 255 26 MET CG C 32.22 0.3 1 - 256 26 MET CB C 31.86 0.3 1 - 257 26 MET HA H 4.86 0.02 1 - 258 26 MET HB2 H 2.32 0.02 2 - 259 26 MET HG3 H 2.10 0.02 2 - 260 26 MET N N 121.45 0.2 1 - 261 26 MET HG2 H 2.50 0.02 2 - 262 26 MET C C 175.04 0.3 1 - 263 26 MET HB3 H 1.71 0.02 2 - 264 27 TYR N N 129.95 0.2 1 - 265 27 TYR HB3 H 2.71 0.02 2 - 266 27 TYR CB C 41.12 0.3 1 - 267 27 TYR C C 173.67 0.3 1 - 268 27 TYR CA C 56.72 0.3 1 - 269 27 TYR HD1 H 7.20 0.02 3 - 270 27 TYR HE1 H 6.84 0.02 3 - 271 27 TYR H H 9.09 0.02 1 - 272 27 TYR HA H 4.96 0.02 1 - 273 27 TYR HB2 H 3.23 0.02 2 - 274 28 LYS HB3 H 1.38 0.02 2 - 275 28 LYS H H 9.28 0.02 1 - 276 28 LYS HA H 3.57 0.02 1 - 277 28 LYS HB2 H 1.70 0.02 2 - 278 28 LYS HG2 H 0.42 0.02 2 - 279 28 LYS CA C 56.91 0.3 1 - 280 28 LYS C C 176.84 0.3 1 - 281 28 LYS N N 126.71 0.2 1 - 282 28 LYS CE C 42.27 0.3 1 - 283 28 LYS CD C 29.96 0.3 1 - 284 28 LYS CG C 25.02 0.3 1 - 285 28 LYS CB C 30.09 0.3 1 - 286 28 LYS HG3 H 0.81 0.02 2 - 287 29 GLY H H 8.38 0.02 1 - 288 29 GLY C C 173.67 0.3 1 - 289 29 GLY HA2 H 3.56 0.02 2 - 290 29 GLY HA3 H 4.11 0.02 2 - 291 29 GLY N N 101.55 0.2 1 - 292 29 GLY CA C 45.58 0.3 1 - 293 30 GLN HE22 H 6.92 0.02 1 - 294 30 GLN CB C 31.41 0.3 1 - 295 30 GLN C C 173.39 0.3 1 - 296 30 GLN CG C 33.31 0.3 1 - 297 30 GLN HE21 H 7.50 0.02 1 - 298 30 GLN HA H 5.05 0.02 1 - 299 30 GLN N N 119.35 0.2 1 - 300 30 GLN H H 7.99 0.02 1 - 301 30 GLN CA C 52.05 0.3 1 - 302 31 PRO CB C 31.83 0.3 1 - 303 31 PRO CD C 50.67 0.3 1 - 304 31 PRO CA C 62.35 0.3 1 - 305 31 PRO CG C 27.73 0.3 1 - 306 31 PRO C C 177.12 0.3 1 - 307 31 PRO HD3 H 3.82 0.02 2 - 308 31 PRO HB2 H 1.89 0.02 2 - 309 31 PRO HA H 4.88 0.02 1 - 310 31 PRO HB3 H 2.00 0.02 2 - 311 31 PRO HD2 H 3.78 0.02 2 - 312 32 MET HB3 H 1.66 0.02 2 - 313 32 MET N N 125.66 0.2 1 - 314 32 MET CG C 32.10 0.3 1 - 315 32 MET CB C 38.76 0.3 1 - 316 32 MET HG3 H 2.38 0.02 2 - 317 32 MET HG2 H 2.29 0.02 2 - 318 32 MET HB2 H 1.34 0.02 2 - 319 32 MET HA H 4.57 0.02 1 - 320 32 MET CA C 55.36 0.3 1 - 321 32 MET H H 9.44 0.02 1 - 322 32 MET C C 173.46 0.3 1 - 323 33 THR CA C 63.06 0.3 1 - 324 33 THR CG2 C 23.34 0.3 1 - 325 33 THR CB C 68.07 0.3 1 - 326 33 THR C C 172.46 0.3 1 - 327 33 THR H H 8.95 0.02 1 - 328 33 THR HG2 H 0.99 0.02 1 - 329 33 THR HB H 3.97 0.02 1 - 330 33 THR HA H 4.60 0.02 1 - 331 33 THR N N 118.74 0.2 1 - 332 34 PHE C C 174.11 0.3 1 - 333 34 PHE CA C 56.66 0.3 1 - 334 34 PHE N N 124.74 0.2 1 - 335 34 PHE CB C 42.12 0.3 1 - 336 34 PHE HE1 H 6.05 0.02 3 - 337 34 PHE H H 9.09 0.02 1 - 338 34 PHE HA H 5.45 0.02 1 - 339 34 PHE HZ H 6.09 0.02 1 - 340 34 PHE HD1 H 6.90 0.02 3 - 341 35 ARG C C 175.47 0.3 1 - 342 35 ARG CA C 52.45 0.3 1 - 343 35 ARG N N 122.04 0.2 1 - 344 35 ARG NE N 125.49 0.2 1 - 345 35 ARG CG C 27.00 0.3 1 - 346 35 ARG CD C 43.80 0.3 1 - 347 35 ARG HB3 H 1.38 0.02 2 - 348 35 ARG HE H 7.27 0.02 1 - 349 35 ARG HB2 H 1.58 0.02 2 - 350 35 ARG HA H 5.55 0.02 1 - 351 35 ARG H H 9.20 0.02 1 - 352 35 ARG CB C 33.48 0.3 1 - 353 36 LEU H H 8.91 0.02 1 - 354 36 LEU N N 124.08 0.2 1 - 355 36 LEU HD1 H 0.73 0.02 2 - 356 36 LEU HA H 4.38 0.02 1 - 357 36 LEU HB2 H 1.40 0.02 2 - 358 36 LEU CD1 C 26.64 0.3 1 - 359 36 LEU CD2 C 24.59 0.3 1 - 360 36 LEU CB C 41.21 0.3 1 - 361 36 LEU C C 176.20 0.3 1 - 362 36 LEU HB3 H 1.70 0.02 2 - 363 36 LEU CA C 55.56 0.3 1 - 364 36 LEU HD2 H 0.86 0.02 2 - 365 37 LEU C C 176.84 0.3 1 - 366 37 LEU CA C 55.59 0.3 1 - 367 37 LEU N N 125.25 0.2 1 - 368 37 LEU HA H 4.16 0.02 1 - 369 37 LEU H H 7.56 0.02 1 - 370 37 LEU CG C 27.10 0.3 1 - 371 37 LEU HB2 H 1.03 0.02 2 - 372 37 LEU HB3 H 1.24 0.02 2 - 373 37 LEU HD2 H 0.80 0.02 2 - 374 37 LEU HD1 H 0.52 0.02 2 - 375 37 LEU HG H 1.40 0.02 1 - 376 37 LEU CB C 43.05 0.3 1 - 377 37 LEU CD2 C 24.93 0.3 1 - 378 37 LEU CD1 C 24.52 0.3 1 - 379 38 LEU CB C 42.47 0.3 1 - 380 38 LEU C C 176.29 0.3 1 - 381 38 LEU CA C 54.76 0.3 1 - 382 38 LEU CD2 C 24.18 0.3 1 - 383 38 LEU N N 126.60 0.2 1 - 384 38 LEU CG C 26.51 0.3 1 - 385 38 LEU HD2 H 0.87 0.02 2 - 386 38 LEU HA H 4.58 0.02 1 - 387 38 LEU H H 8.67 0.02 1 - 388 38 LEU HD1 H 0.89 0.02 2 - 389 38 LEU HG H 1.64 0.02 1 - 390 38 LEU HB3 H 1.74 0.02 2 - 391 38 LEU CD1 C 25.41 0.3 1 - 392 38 LEU HB2 H 1.46 0.02 2 - 393 39 VAL CA C 61.29 0.3 1 - 394 39 VAL CG2 C 21.65 0.3 1 - 395 39 VAL CG1 C 20.15 0.3 1 - 396 39 VAL CB C 33.46 0.3 1 - 397 39 VAL C C 174.83 0.3 1 - 398 39 VAL N N 119.24 0.2 1 - 399 39 VAL H H 7.81 0.02 1 - 400 39 VAL HG2 H 0.99 0.02 2 - 401 39 VAL HB H 2.16 0.02 1 - 402 39 VAL HA H 4.31 0.02 1 - 403 39 VAL HG1 H 0.93 0.02 2 - 404 40 ASP C C 175.67 0.3 1 - 405 40 ASP CB C 41.46 0.3 1 - 406 40 ASP CA C 54.10 0.3 1 - 407 40 ASP HB3 H 2.60 0.02 2 - 408 40 ASP HB2 H 2.70 0.02 2 - 409 40 ASP HA H 4.74 0.02 1 - 410 40 ASP N N 122.38 0.2 1 - 411 40 ASP H H 8.43 0.02 1 - 412 41 THR N N 114.12 0.2 1 - 413 41 THR C C 173.41 0.3 1 - 414 41 THR CB C 69.50 0.3 1 - 415 41 THR CG2 C 21.64 0.3 1 - 416 41 THR CA C 59.42 0.3 1 - 417 41 THR HG2 H 1.24 0.02 1 - 418 41 THR HB H 4.37 0.02 1 - 419 41 THR HA H 4.73 0.02 1 - 420 41 THR H H 8.14 0.02 1 - 421 42 PRO HB3 H 2.36 0.02 2 - 422 42 PRO HB2 H 1.94 0.02 2 - 423 42 PRO HA H 4.39 0.02 1 - 424 42 PRO HG2 H 2.00 0.02 2 - 425 42 PRO HG3 H 2.08 0.02 2 - 426 42 PRO HD2 H 3.85 0.02 2 - 427 42 PRO C C 177.22 0.3 1 - 428 42 PRO CA C 64.28 0.3 1 - 429 42 PRO CB C 31.93 0.3 1 - 430 42 PRO CG C 27.53 0.3 1 - 431 42 PRO CD C 50.98 0.3 1 - 432 42 PRO HD3 H 3.78 0.02 2 - 433 43 GLU CA C 57.14 0.3 1 - 434 43 GLU CB C 29.78 0.3 1 - 435 43 GLU C C 176.72 0.3 1 - 436 43 GLU N N 117.48 0.2 1 - 437 43 GLU CG C 36.22 0.3 1 - 438 43 GLU HA H 4.28 0.02 1 - 439 43 GLU HB2 H 2.00 0.02 2 - 440 43 GLU H H 8.44 0.02 1 - 441 43 GLU HB3 H 2.10 0.02 2 - 442 44 THR HB H 4.23 0.02 1 - 443 44 THR HA H 4.29 0.02 1 - 444 44 THR H H 7.92 0.02 1 - 445 44 THR HG2 H 1.17 0.02 1 - 446 44 THR N N 113.75 0.2 1 - 447 44 THR C C 174.27 0.3 1 - 448 44 THR CG2 C 21.67 0.3 1 - 449 44 THR CB C 69.54 0.3 1 - 450 44 THR CA C 62.07 0.3 1 - 451 45 LYS CB C 32.89 0.3 1 - 452 45 LYS H H 8.18 0.02 1 - 453 45 LYS CA C 56.28 0.3 1 - 454 45 LYS C C 175.97 0.3 1 - 455 45 LYS HA H 4.28 0.02 1 - 456 45 LYS CD C 28.91 0.3 1 - 457 45 LYS CG C 24.82 0.3 1 - 458 45 LYS N N 122.16 0.2 1 - 459 45 LYS CE C 42.22 0.3 1 - 460 46 HIS H H 8.34 0.02 1 - 461 46 HIS HB2 H 3.21 0.02 2 - 462 46 HIS CA C 53.23 0.3 1 - 463 46 HIS C C 172.13 0.3 1 - 464 46 HIS CB C 28.81 0.3 1 - 465 46 HIS CD2 C 120.46 0.3 1 - 466 46 HIS HA H 5.00 0.02 1 - 467 46 HIS CE1 C 136.51 0.3 1 - 468 46 HIS HB3 H 3.12 0.02 2 - 469 46 HIS HD2 H 7.32 0.02 1 - 470 46 HIS N N 118.02 0.2 1 - 471 46 HIS HE1 H 8.58 0.02 1 - 472 47 PRO CD C 50.63 0.3 1 - 473 47 PRO CA C 63.28 0.3 1 - 474 47 PRO C C 176.85 0.3 1 - 475 47 PRO CB C 32.32 0.3 1 - 476 47 PRO CG C 27.29 0.3 1 - 477 47 PRO HD3 H 3.62 0.02 2 - 478 47 PRO HD2 H 3.70 0.02 2 - 479 47 PRO HA H 4.45 0.02 1 - 480 47 PRO HB2 H 1.93 0.02 2 - 481 47 PRO HB3 H 2.30 0.02 2 - 482 48 LYS CA C 56.37 0.3 1 - 483 48 LYS C C 176.38 0.3 1 - 484 48 LYS CB C 33.19 0.3 1 - 485 48 LYS CE C 42.24 0.3 1 - 486 48 LYS CD C 29.20 0.3 1 - 487 48 LYS CG C 24.99 0.3 1 - 488 48 LYS H H 8.54 0.02 1 - 489 48 LYS HA H 4.33 0.02 1 - 490 48 LYS HB3 H 1.86 0.02 2 - 491 48 LYS HB2 H 1.78 0.02 2 - 492 48 LYS N N 121.23 0.2 1 - 493 49 LYS CG C 24.76 0.3 1 - 494 49 LYS CE C 42.09 0.3 1 - 495 49 LYS CD C 29.21 0.3 1 - 496 49 LYS C C 176.74 0.3 1 - 497 49 LYS CB C 33.23 0.3 1 - 498 49 LYS HB2 H 1.78 0.02 2 - 499 49 LYS CA C 56.35 0.3 1 - 500 49 LYS H H 8.37 0.02 1 - 501 49 LYS HB3 H 1.85 0.02 2 - 502 49 LYS HA H 4.35 0.02 1 - 503 49 LYS N N 121.43 0.2 1 - 504 50 GLY C C 173.90 0.3 1 - 505 50 GLY CA C 45.27 0.3 1 - 506 50 GLY H H 8.48 0.02 1 - 507 50 GLY N N 109.86 0.2 1 - 508 51 VAL CA C 62.23 0.3 1 - 509 51 VAL CG2 C 21.24 0.3 1 - 510 51 VAL CG1 C 20.41 0.3 1 - 511 51 VAL CB C 32.69 0.3 1 - 512 51 VAL C C 176.07 0.3 1 - 513 51 VAL HA H 4.11 0.02 1 - 514 51 VAL HB H 2.08 0.02 1 - 515 51 VAL HG1 H 0.90 0.02 1 - 516 51 VAL HG2 H 0.90 0.02 1 - 517 51 VAL N N 118.07 0.2 1 - 518 51 VAL H H 7.99 0.02 1 - 519 52 GLU CG C 35.73 0.3 1 - 520 52 GLU CA C 56.69 0.3 1 - 521 52 GLU C C 176.06 0.3 1 - 522 52 GLU CB C 30.08 0.3 1 - 523 52 GLU HA H 4.26 0.02 1 - 524 52 GLU H H 8.63 0.02 1 - 525 52 GLU N N 123.67 0.2 1 - 526 53 LYS CA C 56.34 0.3 1 - 527 53 LYS CE C 42.09 0.3 1 - 528 53 LYS N N 120.85 0.2 1 - 529 53 LYS C C 175.74 0.3 1 - 530 53 LYS CB C 33.44 0.3 1 - 531 53 LYS H H 8.19 0.02 1 - 532 53 LYS CD C 29.22 0.3 1 - 533 53 LYS CG C 24.53 0.3 1 - 534 53 LYS HA H 4.27 0.02 1 - 535 54 TYR CA C 57.65 0.3 1 - 536 54 TYR CB C 38.90 0.3 1 - 537 54 TYR C C 176.23 0.3 1 - 538 54 TYR HB3 H 2.91 0.02 2 - 539 54 TYR HD1 H 7.07 0.02 3 - 540 54 TYR HB2 H 3.13 0.02 2 - 541 54 TYR HA H 4.68 0.02 1 - 542 54 TYR H H 8.18 0.02 1 - 543 54 TYR N N 119.35 0.2 1 - 544 54 TYR HE1 H 6.76 0.02 3 - 545 55 GLY N N 108.96 0.2 1 - 546 55 GLY H H 8.50 0.02 1 - 547 55 GLY C C 173.41 0.3 1 - 548 55 GLY CA C 45.59 0.3 1 - 549 55 GLY HA2 H 4.19 0.02 2 - 550 55 GLY HA3 H 4.27 0.02 2 - 551 56 PRO C C 179.12 0.3 1 - 552 56 PRO CA C 64.91 0.3 1 - 553 56 PRO CG C 27.49 0.3 1 - 554 56 PRO CB C 31.95 0.3 1 - 555 56 PRO CD C 50.25 0.3 1 - 556 56 PRO HB3 H 2.26 0.02 2 - 557 56 PRO HA H 4.43 0.02 1 - 558 56 PRO HD2 H 3.86 0.02 2 - 559 56 PRO HD3 H 3.71 0.02 2 - 560 56 PRO HB2 H 2.37 0.02 2 - 561 57 GLU CB C 28.76 0.3 1 - 562 57 GLU C C 178.84 0.3 1 - 563 57 GLU CA C 59.17 0.3 1 - 564 57 GLU H H 8.95 0.02 1 - 565 57 GLU HA H 4.27 0.02 1 - 566 57 GLU CG C 36.41 0.3 1 - 567 57 GLU N N 118.96 0.2 1 - 568 58 ALA CA C 55.02 0.3 1 - 569 58 ALA CB C 18.96 0.3 1 - 570 58 ALA C C 178.75 0.3 1 - 571 58 ALA H H 8.37 0.02 1 - 572 58 ALA N N 122.96 0.2 1 - 573 58 ALA HA H 4.20 0.02 1 - 574 58 ALA HB H 1.58 0.02 1 - 575 59 SER N N 111.91 0.2 1 - 576 59 SER CB C 62.60 0.3 1 - 577 59 SER C C 176.14 0.3 1 - 578 59 SER CA C 61.71 0.3 1 - 579 59 SER HA H 3.85 0.02 1 - 580 59 SER HB2 H 4.04 0.02 2 - 581 59 SER H H 8.10 0.02 1 - 582 59 SER HB3 H 3.96 0.02 2 - 583 60 ALA H H 7.96 0.02 1 - 584 60 ALA N N 122.12 0.2 1 - 585 60 ALA HB H 1.50 0.02 1 - 586 60 ALA HA H 4.12 0.02 1 - 587 60 ALA CA C 54.80 0.3 1 - 588 60 ALA CB C 18.48 0.3 1 - 589 60 ALA C C 179.28 0.3 1 - 590 61 PHE HZ H 7.20 0.02 1 - 591 61 PHE HD1 H 7.20 0.02 3 - 592 61 PHE HE1 H 7.25 0.02 3 - 593 61 PHE HA H 4.09 0.02 1 - 594 61 PHE H H 8.01 0.02 1 - 595 61 PHE N N 119.78 0.2 1 - 596 61 PHE CA C 61.74 0.3 1 - 597 61 PHE C C 177.59 0.3 1 - 598 61 PHE CB C 39.65 0.3 1 - 599 62 THR CA C 67.10 0.3 1 - 600 62 THR C C 175.57 0.3 1 - 601 62 THR CB C 68.26 0.3 1 - 602 62 THR CG2 C 22.42 0.3 1 - 603 62 THR HG2 H 1.05 0.02 1 - 604 62 THR N N 117.99 0.2 1 - 605 62 THR H H 8.68 0.02 1 - 606 62 THR HA H 3.52 0.02 1 - 607 62 THR HB H 4.08 0.02 1 - 608 63 LYS HG3 H 1.30 0.02 2 - 609 63 LYS HG2 H 1.14 0.02 2 - 610 63 LYS HA H 3.60 0.02 1 - 611 63 LYS H H 7.71 0.02 1 - 612 63 LYS N N 119.17 0.2 1 - 613 63 LYS CG C 24.53 0.3 1 - 614 63 LYS CD C 30.01 0.3 1 - 615 63 LYS CA C 60.18 0.3 1 - 616 63 LYS C C 176.97 0.3 1 - 617 63 LYS CB C 33.18 0.3 1 - 618 63 LYS CE C 41.97 0.3 1 - 619 64 LYS CE C 42.02 0.3 1 - 620 64 LYS N N 116.46 0.2 1 - 621 64 LYS H H 7.67 0.02 1 - 622 64 LYS CD C 29.27 0.3 1 - 623 64 LYS CG C 24.94 0.3 1 - 624 64 LYS CB C 32.09 0.3 1 - 625 64 LYS HA H 3.96 0.02 1 - 626 64 LYS CA C 59.16 0.3 1 - 627 64 LYS C C 178.70 0.3 1 - 628 65 MET H H 7.77 0.02 1 - 629 65 MET HA H 3.94 0.02 1 - 630 65 MET N N 115.77 0.2 1 - 631 65 MET C C 179.06 0.3 1 - 632 65 MET CA C 59.27 0.3 1 - 633 65 MET CB C 32.46 0.3 1 - 634 65 MET CG C 32.91 0.3 1 - 635 66 VAL CB C 31.63 0.3 1 - 636 66 VAL CG1 C 20.62 0.3 1 - 637 66 VAL CG2 C 22.23 0.3 1 - 638 66 VAL HG1 H 1.15 0.02 2 - 639 66 VAL HG2 H 0.94 0.02 2 - 640 66 VAL C C 177.43 0.3 1 - 641 66 VAL CA C 64.60 0.3 1 - 642 66 VAL H H 8.05 0.02 1 - 643 66 VAL HA H 4.08 0.02 1 - 644 66 VAL N N 108.53 0.2 1 - 645 66 VAL HB H 2.19 0.02 1 - 646 67 GLU H H 8.62 0.02 1 - 647 67 GLU HB2 H 1.91 0.02 2 - 648 67 GLU HB3 H 2.10 0.02 2 - 649 67 GLU HG2 H 2.57 0.02 2 - 650 67 GLU HG3 H 2.24 0.02 2 - 651 67 GLU HA H 3.96 0.02 1 - 652 67 GLU C C 177.83 0.3 1 - 653 67 GLU N N 119.65 0.2 1 - 654 67 GLU CB C 29.33 0.3 1 - 655 67 GLU CG C 37.67 0.3 1 - 656 67 GLU CA C 59.18 0.3 1 - 657 68 ASN HD22 H 7.04 0.02 1 - 658 68 ASN N N 112.80 0.2 1 - 659 68 ASN HB3 H 2.85 0.02 2 - 660 68 ASN HD21 H 7.82 0.02 1 - 661 68 ASN HA H 4.72 0.02 1 - 662 68 ASN H H 7.46 0.02 1 - 663 68 ASN CB C 39.16 0.3 1 - 664 68 ASN C C 174.51 0.3 1 - 665 68 ASN CA C 53.28 0.3 1 - 666 68 ASN ND2 N 114.31 0.2 1 - 667 68 ASN HB2 H 2.78 0.02 2 - 668 69 ALA N N 121.11 0.2 1 - 669 69 ALA H H 6.79 0.02 1 - 670 69 ALA CA C 51.54 0.3 1 - 671 69 ALA CB C 19.53 0.3 1 - 672 69 ALA HB H 1.38 0.02 1 - 673 69 ALA HA H 4.50 0.02 1 - 674 69 ALA C C 177.80 0.3 1 - 675 70 LYS N N 124.81 0.2 1 - 676 70 LYS CA C 57.73 0.3 1 - 677 70 LYS CB C 32.32 0.3 1 - 678 70 LYS CG C 25.27 0.3 1 - 679 70 LYS CD C 28.67 0.3 1 - 680 70 LYS CE C 42.25 0.3 1 - 681 70 LYS C C 177.79 0.3 1 - 682 70 LYS HG3 H 1.65 0.02 2 - 683 70 LYS H H 10.12 0.02 1 - 684 70 LYS HB3 H 2.09 0.02 2 - 685 70 LYS HB2 H 1.94 0.02 2 - 686 70 LYS HA H 4.39 0.02 1 - 687 70 LYS HG2 H 1.57 0.02 2 - 688 71 LYS C C 174.65 0.3 1 - 689 71 LYS CB C 35.39 0.3 1 - 690 71 LYS CE C 41.83 0.3 1 - 691 71 LYS CD C 29.42 0.3 1 - 692 71 LYS CG C 25.00 0.3 1 - 693 71 LYS H H 8.95 0.02 1 - 694 71 LYS CA C 55.42 0.3 1 - 695 71 LYS HG3 H 1.50 0.02 2 - 696 71 LYS N N 120.95 0.2 1 - 697 71 LYS HA H 4.65 0.02 1 - 698 71 LYS HB2 H 1.74 0.02 2 - 699 71 LYS HB3 H 1.87 0.02 2 - 700 71 LYS HG2 H 1.25 0.02 2 - 701 72 ILE CD1 C 12.75 0.3 1 - 702 72 ILE CG2 C 17.92 0.3 1 - 703 72 ILE CG1 C 28.07 0.3 1 - 704 72 ILE CB C 38.54 0.3 1 - 705 72 ILE C C 175.55 0.3 1 - 706 72 ILE CA C 58.50 0.3 1 - 707 72 ILE N N 128.15 0.2 1 - 708 72 ILE HG2 H 0.74 0.02 1 - 709 72 ILE HA H 5.30 0.02 1 - 710 72 ILE HB H 1.96 0.02 1 - 711 72 ILE HG13 H 1.51 0.02 2 - 712 72 ILE HD1 H 0.92 0.02 1 - 713 72 ILE H H 9.02 0.02 1 - 714 72 ILE HG12 H 1.19 0.02 2 - 715 73 GLU H H 8.85 0.02 1 - 716 73 GLU CA C 53.81 0.3 1 - 717 73 GLU HA H 5.29 0.02 1 - 718 73 GLU C C 174.51 0.3 1 - 719 73 GLU CG C 37.51 0.3 1 - 720 73 GLU CB C 36.00 0.3 1 - 721 73 GLU N N 122.78 0.2 1 - 722 74 VAL H H 9.74 0.02 1 - 723 74 VAL HG1 H 0.36 0.02 2 - 724 74 VAL HB H 1.34 0.02 1 - 725 74 VAL HA H 5.22 0.02 1 - 726 74 VAL HG2 H 0.22 0.02 2 - 727 74 VAL CB C 36.20 0.3 1 - 728 74 VAL CG2 C 20.83 0.3 1 - 729 74 VAL CG1 C 20.20 0.3 1 - 730 74 VAL CA C 58.99 0.3 1 - 731 74 VAL C C 173.63 0.3 1 - 732 74 VAL N N 117.78 0.2 1 - 733 75 GLU HB3 H 2.13 0.02 2 - 734 75 GLU H H 8.95 0.02 1 - 735 75 GLU N N 125.55 0.2 1 - 736 75 GLU HA H 5.06 0.02 1 - 737 75 GLU HB2 H 2.42 0.02 2 - 738 75 GLU CB C 34.43 0.3 1 - 739 75 GLU C C 174.37 0.3 1 - 740 75 GLU CA C 55.02 0.3 1 - 741 75 GLU CG C 35.93 0.3 1 - 742 76 PHE CB C 41.61 0.3 1 - 743 76 PHE C C 172.85 0.3 1 - 744 76 PHE CA C 56.38 0.3 1 - 745 76 PHE H H 8.74 0.02 1 - 746 76 PHE HA H 5.09 0.02 1 - 747 76 PHE HD1 H 7.07 0.02 3 - 748 76 PHE HE1 H 6.44 0.02 3 - 749 76 PHE HZ H 6.46 0.02 1 - 750 76 PHE HB3 H 3.14 0.02 2 - 751 76 PHE HB2 H 3.33 0.02 2 - 752 76 PHE N N 121.98 0.2 1 - 753 77 ASP CA C 53.21 0.3 1 - 754 77 ASP C C 177.87 0.3 1 - 755 77 ASP HB3 H 2.68 0.02 2 - 756 77 ASP HB2 H 3.01 0.02 2 - 757 77 ASP HA H 4.65 0.02 1 - 758 77 ASP N N 119.80 0.2 1 - 759 77 ASP H H 9.07 0.02 1 - 760 77 ASP CB C 41.70 0.3 1 - 761 78 LYS C C 176.96 0.3 1 - 762 78 LYS CD C 29.15 0.3 1 - 763 78 LYS CG C 25.10 0.3 1 - 764 78 LYS CB C 31.87 0.3 1 - 765 78 LYS CA C 58.20 0.3 1 - 766 78 LYS HB3 H 1.91 0.02 2 - 767 78 LYS H H 8.70 0.02 1 - 768 78 LYS HA H 4.18 0.02 1 - 769 78 LYS HB2 H 1.76 0.02 2 - 770 78 LYS CE C 42.10 0.3 1 - 771 78 LYS N N 127.39 0.2 1 - 772 79 GLY H H 8.75 0.02 1 - 773 79 GLY HA2 H 3.75 0.02 2 - 774 79 GLY HA3 H 4.39 0.02 2 - 775 79 GLY N N 106.78 0.2 1 - 776 79 GLY CA C 45.07 0.3 1 - 777 79 GLY C C 174.35 0.3 1 - 778 80 GLN HG2 H 1.87 0.02 2 - 779 80 GLN HB3 H 2.36 0.02 2 - 780 80 GLN HB2 H 2.20 0.02 2 - 781 80 GLN N N 117.55 0.2 1 - 782 80 GLN HG3 H 2.88 0.02 2 - 783 80 GLN CB C 30.60 0.3 1 - 784 80 GLN CG C 34.98 0.3 1 - 785 80 GLN C C 173.79 0.3 1 - 786 80 GLN CA C 55.39 0.3 1 - 787 80 GLN H H 7.39 0.02 1 - 788 80 GLN HA H 4.44 0.02 1 - 789 81 ARG H H 8.36 0.02 1 - 790 81 ARG HA H 4.46 0.02 1 - 791 81 ARG N N 119.53 0.2 1 - 792 81 ARG NE N 125.72 0.2 1 - 793 81 ARG HE H 7.25 0.02 1 - 794 81 ARG CA C 55.35 0.3 1 - 795 81 ARG CG C 26.97 0.3 1 - 796 81 ARG CB C 30.65 0.3 1 - 797 81 ARG C C 176.94 0.3 1 - 798 81 ARG CD C 43.33 0.3 1 - 799 82 THR C C 174.84 0.3 1 - 800 82 THR N N 113.48 0.2 1 - 801 82 THR CG2 C 19.56 0.3 1 - 802 82 THR CA C 60.93 0.3 1 - 803 82 THR CB C 70.73 0.3 1 - 804 82 THR HB H 3.59 0.02 1 - 805 82 THR HA H 4.14 0.02 1 - 806 82 THR H H 7.80 0.02 1 - 807 82 THR HG2 H -0.33 0.02 1 - 808 83 ASP N N 118.10 0.2 1 - 809 83 ASP CA C 52.76 0.3 1 - 810 83 ASP HB2 H 2.78 0.02 2 - 811 83 ASP HA H 4.58 0.02 1 - 812 83 ASP HB3 H 3.39 0.02 2 - 813 83 ASP H H 7.83 0.02 1 - 814 83 ASP CB C 40.97 0.3 1 - 815 83 ASP C C 178.25 0.3 1 - 816 84 LYS HA H 3.99 0.02 1 - 817 84 LYS H H 8.26 0.02 1 - 818 84 LYS HG2 H 0.96 0.02 2 - 819 84 LYS CG C 23.64 0.3 1 - 820 84 LYS CD C 29.20 0.3 1 - 821 84 LYS CE C 41.97 0.3 1 - 822 84 LYS HG3 H 0.56 0.02 2 - 823 84 LYS CB C 31.66 0.3 1 - 824 84 LYS HB2 H 1.63 0.02 2 - 825 84 LYS HB3 H 1.43 0.02 2 - 826 84 LYS CA C 58.29 0.3 1 - 827 84 LYS C C 176.38 0.3 1 - 828 84 LYS N N 116.05 0.2 1 - 829 85 TYR CA C 56.69 0.3 1 - 830 85 TYR C C 175.92 0.3 1 - 831 85 TYR CB C 38.27 0.3 1 - 832 85 TYR N N 117.71 0.2 1 - 833 85 TYR HE1 H 6.82 0.02 3 - 834 85 TYR HB3 H 2.69 0.02 2 - 835 85 TYR HB2 H 3.37 0.02 2 - 836 85 TYR HA H 4.62 0.02 1 - 837 85 TYR HD1 H 7.04 0.02 3 - 838 85 TYR H H 7.87 0.02 1 - 839 86 GLY H H 8.17 0.02 1 - 840 86 GLY HA2 H 3.53 0.02 2 - 841 86 GLY HA3 H 4.04 0.02 2 - 842 86 GLY C C 173.72 0.3 1 - 843 86 GLY CA C 45.61 0.3 1 - 844 86 GLY N N 108.65 0.2 1 - 845 87 ARG N N 118.00 0.2 1 - 846 87 ARG NE N 125.26 0.2 1 - 847 87 ARG HE H 8.77 0.02 1 - 848 87 ARG HD3 H 3.29 0.02 2 - 849 87 ARG HB2 H 1.30 0.02 2 - 850 87 ARG HB3 H 2.01 0.02 2 - 851 87 ARG HD2 H 2.83 0.02 2 - 852 87 ARG HA H 4.48 0.02 1 - 853 87 ARG H H 8.27 0.02 1 - 854 87 ARG CD C 43.65 0.3 1 - 855 87 ARG CG C 27.40 0.3 1 - 856 87 ARG CB C 31.58 0.3 1 - 857 87 ARG C C 175.66 0.3 1 - 858 87 ARG CA C 55.61 0.3 1 - 859 88 TRP HZ2 H 7.45 0.02 1 - 860 88 TRP HH2 H 7.28 0.02 1 - 861 88 TRP NE1 N 130.60 0.2 1 - 862 88 TRP N N 122.86 0.2 1 - 863 88 TRP CA C 56.13 0.3 1 - 864 88 TRP CB C 30.35 0.3 1 - 865 88 TRP C C 176.34 0.3 1 - 866 88 TRP HZ3 H 7.20 0.02 1 - 867 88 TRP HE3 H 7.58 0.02 1 - 868 88 TRP HA H 4.29 0.02 1 - 869 88 TRP H H 8.23 0.02 1 - 870 88 TRP HB2 H 2.81 0.02 2 - 871 88 TRP HB3 H 2.58 0.02 2 - 872 88 TRP HE1 H 9.87 0.02 1 - 873 88 TRP HD1 H 7.00 0.02 1 - 874 89 LEU CB C 42.18 0.3 1 - 875 89 LEU C C 179.28 0.3 1 - 876 89 LEU CA C 55.40 0.3 1 - 877 89 LEU N N 126.65 0.2 1 - 878 89 LEU CG C 27.63 0.3 1 - 879 89 LEU CD1 C 23.56 0.3 1 - 880 89 LEU HB2 H 1.36 0.02 2 - 881 89 LEU HA H 5.09 0.02 1 - 882 89 LEU H H 9.39 0.02 1 - 883 89 LEU HB3 H 1.93 0.02 2 - 884 89 LEU HG H 1.77 0.02 1 - 885 89 LEU CD2 C 25.20 0.3 1 - 886 89 LEU HD2 H 0.91 0.02 2 - 887 89 LEU HD1 H 0.89 0.02 2 - 888 90 ALA CB C 26.27 0.3 1 - 889 90 ALA N N 122.85 0.2 1 - 890 90 ALA CA C 51.68 0.3 1 - 891 90 ALA C C 176.56 0.3 1 - 892 90 ALA HB H 1.23 0.02 1 - 893 90 ALA HA H 4.98 0.02 1 - 894 90 ALA H H 8.89 0.02 1 - 895 91 TYR N N 119.69 0.2 1 - 896 91 TYR CB C 39.34 0.3 1 - 897 91 TYR C C 174.42 0.3 1 - 898 91 TYR CA C 57.35 0.3 1 - 899 91 TYR HE1 H 6.70 0.02 3 - 900 91 TYR HD1 H 7.18 0.02 3 - 901 91 TYR HB3 H 2.75 0.02 2 - 902 91 TYR HA H 4.72 0.02 1 - 903 91 TYR H H 8.90 0.02 1 - 904 91 TYR HB2 H 3.20 0.02 2 - 905 92 ILE CA C 59.23 0.3 1 - 906 92 ILE C C 173.23 0.3 1 - 907 92 ILE CB C 39.85 0.3 1 - 908 92 ILE CD1 C 12.73 0.3 1 - 909 92 ILE CG2 C 16.76 0.3 1 - 910 92 ILE CG1 C 27.78 0.3 1 - 911 92 ILE HD1 H 0.52 0.02 1 - 912 92 ILE HG13 H 1.30 0.02 2 - 913 92 ILE HA H 4.90 0.02 1 - 914 92 ILE H H 8.33 0.02 1 - 915 92 ILE HG2 H 0.75 0.02 1 - 916 92 ILE HB H 1.48 0.02 1 - 917 92 ILE HG12 H 0.92 0.02 2 - 918 92 ILE N N 121.10 0.2 1 - 919 93 TYR CA C 56.15 0.3 1 - 920 93 TYR N N 125.19 0.2 1 - 921 93 TYR C C 174.02 0.3 1 - 922 93 TYR CB C 41.21 0.3 1 - 923 93 TYR HB3 H 2.85 0.02 2 - 924 93 TYR HD1 H 6.69 0.02 3 - 925 93 TYR HE1 H 6.76 0.02 3 - 926 93 TYR HB2 H 2.42 0.02 2 - 927 93 TYR HA H 5.13 0.02 1 - 928 93 TYR H H 9.53 0.02 1 - 929 94 ALA HB H 1.18 0.02 1 - 930 94 ALA N N 125.29 0.2 1 - 931 94 ALA HA H 5.02 0.02 1 - 932 94 ALA H H 9.33 0.02 1 - 933 94 ALA CA C 49.84 0.3 1 - 934 94 ALA C C 175.76 0.3 1 - 935 94 ALA CB C 21.22 0.3 1 - 936 95 ASP HA H 4.44 0.02 1 - 937 95 ASP H H 9.78 0.02 1 - 938 95 ASP HB3 H 2.77 0.02 2 - 939 95 ASP C C 176.11 0.3 1 - 940 95 ASP N N 126.49 0.2 1 - 941 95 ASP HB2 H 2.95 0.02 2 - 942 95 ASP CB C 39.66 0.3 1 - 943 95 ASP CA C 56.41 0.3 1 - 944 96 GLY CA C 45.29 0.3 1 - 945 96 GLY HA2 H 3.69 0.02 2 - 946 96 GLY C C 173.91 0.3 1 - 947 96 GLY N N 102.62 0.2 1 - 948 96 GLY HA3 H 4.26 0.02 2 - 949 96 GLY H H 9.41 0.02 1 - 950 97 LYS CD C 28.89 0.3 1 - 951 97 LYS CG C 24.72 0.3 1 - 952 97 LYS CA C 54.40 0.3 1 - 953 97 LYS CB C 33.40 0.3 1 - 954 97 LYS C C 176.03 0.3 1 - 955 97 LYS N N 120.60 0.2 1 - 956 97 LYS HB2 H 1.82 0.02 2 - 957 97 LYS HB3 H 1.93 0.02 2 - 958 97 LYS CE C 42.26 0.3 1 - 959 97 LYS HA H 4.68 0.02 1 - 960 97 LYS H H 7.90 0.02 1 - 961 98 MET HA H 4.00 0.02 1 - 962 98 MET N N 125.32 0.2 1 - 963 98 MET CB C 34.92 0.3 1 - 964 98 MET H H 9.28 0.02 1 - 965 98 MET CA C 56.55 0.3 1 - 966 98 MET C C 177.44 0.3 1 - 967 99 VAL HA H 3.78 0.02 1 - 968 99 VAL H H 9.93 0.02 1 - 969 99 VAL HG1 H 1.04 0.02 2 - 970 99 VAL HG2 H 0.99 0.02 2 - 971 99 VAL CB C 32.17 0.3 1 - 972 99 VAL CA C 65.40 0.3 1 - 973 99 VAL N N 134.55 0.2 1 - 974 99 VAL CG1 C 21.64 0.3 1 - 975 99 VAL CG2 C 22.40 0.3 1 - 976 99 VAL HB H 1.90 0.02 1 - 977 100 ASN H H 9.60 0.02 1 - 978 101 GLU CG C 36.21 0.3 1 - 979 101 GLU CB C 30.53 0.3 1 - 980 101 GLU C C 177.09 0.3 1 - 981 101 GLU CA C 58.42 0.3 1 - 982 101 GLU N N 113.48 0.2 1 - 983 101 GLU HB2 H 2.12 0.02 2 - 984 101 GLU HA H 4.06 0.02 1 - 985 101 GLU H H 6.60 0.02 1 - 986 101 GLU HB3 H 2.21 0.02 2 - 987 101 GLU HG2 H 2.57 0.02 2 - 988 101 GLU HG3 H 2.30 0.02 2 - 989 102 ALA C C 179.29 0.3 1 - 990 102 ALA CB C 18.50 0.3 1 - 991 102 ALA CA C 54.90 0.3 1 - 992 102 ALA N N 121.86 0.2 1 - 993 102 ALA HB H 1.70 0.02 1 - 994 102 ALA H H 7.63 0.02 1 - 995 102 ALA HA H 4.16 0.02 1 - 996 103 LEU CA C 57.92 0.3 1 - 997 103 LEU C C 178.38 0.3 1 - 998 103 LEU CB C 42.96 0.3 1 - 999 103 LEU HB2 H 1.53 0.02 2 - 1000 103 LEU HA H 3.64 0.02 1 - 1001 103 LEU HB3 H 1.74 0.02 2 - 1002 103 LEU HG H 1.51 0.02 1 - 1003 103 LEU HD1 H 0.81 0.02 2 - 1004 103 LEU N N 116.92 0.2 1 - 1005 103 LEU HD2 H 0.85 0.02 2 - 1006 103 LEU H H 8.09 0.02 1 - 1007 103 LEU CG C 27.14 0.3 1 - 1008 103 LEU CD2 C 25.14 0.3 1 - 1009 103 LEU CD1 C 25.14 0.3 1 - 1010 104 VAL CG2 C 21.37 0.3 1 - 1011 104 VAL HB H 2.18 0.02 1 - 1012 104 VAL C C 179.14 0.3 1 - 1013 104 VAL CG1 C 22.33 0.3 1 - 1014 104 VAL N N 116.07 0.2 1 - 1015 104 VAL HG1 H 1.01 0.02 2 - 1016 104 VAL HG2 H 1.13 0.02 2 - 1017 104 VAL HA H 3.85 0.02 1 - 1018 104 VAL H H 7.15 0.02 1 - 1019 104 VAL CA C 64.96 0.3 1 - 1020 104 VAL CB C 32.19 0.3 1 - 1021 105 ARG NE N 125.57 0.2 1 - 1022 105 ARG HE H 7.55 0.02 1 - 1023 105 ARG HG3 H 1.80 0.02 2 - 1024 105 ARG HG2 H 1.68 0.02 2 - 1025 105 ARG HA H 4.12 0.02 1 - 1026 105 ARG H H 8.32 0.02 1 - 1027 105 ARG N N 120.45 0.2 1 - 1028 105 ARG CA C 58.38 0.3 1 - 1029 105 ARG CG C 27.78 0.3 1 - 1030 105 ARG CB C 30.27 0.3 1 - 1031 105 ARG C C 177.56 0.3 1 - 1032 105 ARG CD C 43.32 0.3 1 - 1033 106 GLN CG C 33.66 0.3 1 - 1034 106 GLN HE22 H 6.72 0.02 1 - 1035 106 GLN HE21 H 7.39 0.02 1 - 1036 106 GLN HB3 H 1.92 0.02 2 - 1037 106 GLN HB2 H 1.80 0.02 2 - 1038 106 GLN HA H 4.18 0.02 1 - 1039 106 GLN H H 7.77 0.02 1 - 1040 106 GLN N N 116.16 0.2 1 - 1041 106 GLN C C 176.27 0.3 1 - 1042 106 GLN CB C 28.85 0.3 1 - 1043 106 GLN CA C 55.84 0.3 1 - 1044 107 GLY CA C 45.80 0.3 1 - 1045 107 GLY H H 7.94 0.02 1 - 1046 107 GLY N N 106.76 0.2 1 - 1047 107 GLY C C 174.56 0.3 1 - 1048 108 LEU H H 7.62 0.02 1 - 1049 108 LEU C C 176.01 0.3 1 - 1050 108 LEU CB C 42.76 0.3 1 - 1051 108 LEU CG C 26.64 0.3 1 - 1052 108 LEU CD2 C 25.63 0.3 1 - 1053 108 LEU N N 118.00 0.2 1 - 1054 108 LEU CA C 54.63 0.3 1 - 1055 108 LEU CD1 C 23.01 0.3 1 - 1056 108 LEU HA H 4.33 0.02 1 - 1057 108 LEU HG H 1.42 0.02 1 - 1058 108 LEU HD1 H 0.76 0.02 2 - 1059 108 LEU HD2 H 0.68 0.02 2 - 1060 109 ALA N N 122.21 0.2 1 - 1061 109 ALA CA C 51.77 0.3 1 - 1062 109 ALA H H 7.81 0.02 1 - 1063 109 ALA HB H 1.28 0.02 1 - 1064 109 ALA CB C 20.01 0.3 1 - 1065 109 ALA C C 175.76 0.3 1 - 1066 109 ALA HA H 4.41 0.02 1 - 1067 110 LYS CA C 57.49 0.3 1 - 1068 110 LYS H H 7.80 0.02 1 - 1069 110 LYS CB C 34.00 0.3 1 - 1070 110 LYS HA H 4.17 0.02 1 - 1071 110 LYS HB2 H 1.82 0.02 2 - 1072 110 LYS C C 180.61 0.3 1 - 1073 110 LYS HB3 H 1.70 0.02 2 - 1074 110 LYS N N 124.51 0.2 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr5573.str.corr b/train_model/shifts/bmr5573.str.corr deleted file mode 100644 index 698659c..0000000 --- a/train_model/shifts/bmr5573.str.corr +++ /dev/null @@ -1,1312 +0,0 @@ -data_5573 - -#Corrected using PDB structure: 1L0SB -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 38 T HA 5.49 4.72 -# 41 R HA 5.45 4.53 -# 53 T HA 5.55 4.82 -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 19 K CB 25.54 30.61 -# 25 C CB 49.55 42.33 -# 35 T CB 67.97 73.49 -# 62 C CB 37.56 45.53 -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -# 20 S N 123.68 112.20 -# 61 G N 125.32 108.05 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.06 -0.10 0.06 -0.29 -0.59 0.06 -# -#bmr5573.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr5573.str file): -#HA CA CB CO N HN -#N/A -0.02 -0.02 -0.29 -0.59 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.04 +/-0.17 +/-0.24 +/-0.23 +/-0.45 +/-0.07 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.790 0.971 0.992 0.406 0.739 0.615 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.176 0.752 1.017 1.065 1.966 0.296 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Spruce budworm Antifreeze Protein: Changes in Structure and Dynamics at Low -Temperature -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Graether Steffen P . - 2 Gagne Stephane M . - 3 Spyracopoulos Leo . . - 4 Jia Zongchao . . - 6 Sykes Brian D . - 5 Davies Peter L . - - stop_ - - _BMRB_accession_number 5573 - _BMRB_flat_file_name bmr5573.str - _Entry_type new - _Submission_date 2002-11-04 - _Accession_date 2002-11-04 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 385 - '15N chemical shifts' 82 - '13C chemical shifts' 316 - - stop_ - - loop_ - _Related_BMRB_accession_number - _Relationship - - 5572 "Spruce budworm antifreeze protein (30 C)" - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Spruce Budworm Antifreeze Protein: Changes in Structure and Dynamics at Low -Temperature -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code 22549853 - _PubMed_ID 12662938 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Graether Steffen P . - 2 Gagne Stephane M . - 3 Spyracopoulos Leo . . - 4 Jia Zongchao . . - 5 Davies Peter L . - 6 Sykes Brian D . - - stop_ - - _Journal_abbreviation "J. Mol. Biol." - _Journal_volume 327 - _Journal_issue 5 - _Page_first 1155 - _Page_last 1168 - _Year 2003 - - loop_ - _Keyword - - antifreeze - ice - beta-helix - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_sbwAFP - _Saveframe_category molecular_system - - _Mol_system_name "spruce budworm antifreeze protein" - _Abbreviation_common sbwAFP - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - sbwAFP $sbwAFP - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state "disulfide bound" - - loop_ - _Biological_function - - "ice growth inhibition" - - stop_ - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - GENBANK AF263009 ? . - PDB 1N4I ? . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_sbwAFP - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "spruce budworm antifreeze protein" - _Name_variant "Choristoneura fumiferana antifreeze protein" - _Abbreviation_common sbwAFP - _Mol_thiol_state "disulfide bound" - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 90 - _Mol_residue_sequence -; -DGSCTNTNSQLSANSKCEKS -TLTNCYVDKSEVYGTTCTGS -RFDGVTITTSTSTGSRISGP -GCKISTCIITGGVPAPSAAC -KISGCTFSAN -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 ASP 2 GLY 3 SER 4 CYS 5 THR - 6 ASN 7 THR 8 ASN 9 SER 10 GLN - 11 LEU 12 SER 13 ALA 14 ASN 15 SER - 16 LYS 17 CYS 18 GLU 19 LYS 20 SER - 21 THR 22 LEU 23 THR 24 ASN 25 CYS - 26 TYR 27 VAL 28 ASP 29 LYS 30 SER - 31 GLU 32 VAL 33 TYR 34 GLY 35 THR - 36 THR 37 CYS 38 THR 39 GLY 40 SER - 41 ARG 42 PHE 43 ASP 44 GLY 45 VAL - 46 THR 47 ILE 48 THR 49 THR 50 SER - 51 THR 52 SER 53 THR 54 GLY 55 SER - 56 ARG 57 ILE 58 SER 59 GLY 60 PRO - 61 GLY 62 CYS 63 LYS 64 ILE 65 SER - 66 THR 67 CYS 68 ILE 69 ILE 70 THR - 71 GLY 72 GLY 73 VAL 74 PRO 75 ALA - 76 PRO 77 SER 78 ALA 79 ALA 80 CYS - 81 LYS 82 ILE 83 SER 84 GLY 85 CYS - 86 THR 87 PHE 88 SER 89 ALA 90 ASN - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-05-06 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1EWW "A Chain A, Solution Structure Of SpruceBudworm Antifreeze Protein At 30 Degrees Celsius" 100.00 90 100 100 10e-48 - PDB 1N4I "A Chain A, Solution Structure Of SpruceBudworm Antifreeze Protein At 5 Degrees Celsius" 100.00 90 100 100 10e-48 - PDB 1L0S "A Chain A, Choristoneura Fumiferana (SpruceBudworm) Antifreeze Protein Isoform 337" 100.00 90 98 99 3e-46 - GenBank AAG33032.1 "thermal hysteresis protein [syntheticconstruct]" 98.90 91 100 100 10e-48 - GenBank AAG32660.1 "thermal hysteresis protein precursor[Choristoneura fumiferana]" 83.33 108 100 100 10e-48 - GenBank AAG33033.1 "PR-S/thermal hysteresis protein fusionprotein [synthetic construct]" 78.26 115 100 100 10e-48 - - stop_ - -save_ - - - ######################################## - # Molecular bond linkage definitions # - ######################################## - -save_crosslink_bond_definitions - _Saveframe_category crosslink_bonds - - - loop_ - _Bond_order - _Bond_type - _Atom_one_mol_system_component_name - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_atom_name - _Atom_two_mol_system_component_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_atom_name - - single disulfide sbwAFP 4 CYS SG sbwAFP 17 CYS SG - single disulfide sbwAFP 25 CYS SG sbwAFP 37 CYS SG - single disulfide sbwAFP 62 CYS SG sbwAFP 85 CYS SG - single disulfide sbwAFP 67 CYS SG sbwAFP 80 CYS SG - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $sbwAFP "Spruce budworm" 7141 Eukaryota Metazoa Choristoneura fumiferana - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $sbwAFP 'recombinant technology' . . . . . - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $sbwAFP 18 mM "[U-15N; U-13C]" - - stop_ - -save_ - - -####################### -# Sample conditions # -####################### - -save_condition_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 5.5 0.25 n/a - temperature 298 0.1 K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 - DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 - DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_shift_set_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $condition_1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name sbwAFP - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 ASP HB2 H 2.74 0.05 1 - 2 1 ASP HB3 H 2.82 0.05 1 - 3 1 ASP C C 176.40 0.60 1 - 4 1 ASP CA C 54.49 0.60 1 - 5 1 ASP CB C 41.48 0.60 1 - 6 2 GLY H H 8.74 0.05 1 - 7 2 GLY HA2 H 4.07 0.05 1 - 8 2 GLY HA3 H 4.14 0.05 1 - 9 2 GLY C C 174.31 0.60 1 - 10 2 GLY CA C 45.75 0.60 1 - 11 2 GLY N N 110.13 0.60 1 - 12 3 SER H H 8.90 0.05 1 - 13 3 SER HA H 4.69 0.05 1 - 14 3 SER HB2 H 4.26 0.05 1 - 15 3 SER HB3 H 4.26 0.05 1 - 16 3 SER CA C 57.84 0.60 1 - 17 3 SER N N 115.03 0.60 1 - 18 4 CYS HB2 H 2.40 0.05 1 - 19 4 CYS HB3 H 3.06 0.05 1 - 20 4 CYS C C 174.93 0.60 1 - 21 4 CYS CA C 52.13 0.60 1 - 22 4 CYS CB C 39.71 0.60 1 - 23 5 THR H H 9.11 0.05 1 - 24 5 THR HA H 4.50 0.05 1 - 25 5 THR HB H 4.13 0.05 1 - 26 5 THR HG2 H 1.28 0.05 1 - 27 5 THR C C 174.13 0.60 1 - 28 5 THR CA C 61.92 0.60 1 - 29 5 THR CB C 69.29 0.60 1 - 30 5 THR CG2 C 21.57 0.60 1 - 31 5 THR N N 122.22 0.60 1 - 32 6 ASN HB2 H 1.20 0.05 1 - 33 6 ASN HB3 H 1.99 0.05 1 - 34 6 ASN CB C 43.89 0.60 1 - 35 7 THR HB H 4.32 0.05 1 - 36 7 THR CB C 69.67 0.60 1 - 37 8 ASN HA H 4.42 0.05 1 - 38 8 ASN HB2 H 2.62 0.05 1 - 39 8 ASN HB3 H 3.33 0.05 1 - 40 8 ASN HD21 H 7.80 0.05 1 - 41 8 ASN HD22 H 6.94 0.05 1 - 42 8 ASN C C 173.52 0.60 1 - 43 8 ASN CA C 54.30 0.60 1 - 44 8 ASN CB C 37.88 0.60 1 - 45 9 SER H H 8.47 0.05 1 - 46 9 SER HA H 5.28 0.05 1 - 47 9 SER HB2 H 3.36 0.05 1 - 48 9 SER HB3 H 3.36 0.05 1 - 49 9 SER C C 172.32 0.60 1 - 50 9 SER CA C 57.75 0.60 1 - 51 9 SER CB C 65.61 0.60 1 - 52 9 SER N N 109.48 0.60 1 - 53 10 GLN H H 8.28 0.05 1 - 54 10 GLN HA H 4.52 0.05 1 - 55 10 GLN HB2 H 1.92 0.05 1 - 56 10 GLN HB3 H 1.92 0.05 1 - 57 10 GLN HG2 H 2.26 0.05 1 - 58 10 GLN HG3 H 2.26 0.05 1 - 59 10 GLN HE21 H 7.50 0.05 1 - 60 10 GLN HE22 H 7.12 0.05 1 - 61 10 GLN C C 172.55 0.60 1 - 62 10 GLN CA C 54.52 0.60 1 - 63 10 GLN CB C 30.27 0.60 1 - 64 10 GLN CG C 33.54 0.60 1 - 65 10 GLN N N 122.56 0.60 1 - 66 11 LEU H H 8.75 0.05 1 - 67 11 LEU HA H 4.75 0.05 1 - 68 11 LEU HB2 H 0.88 0.05 1 - 69 11 LEU HB3 H 1.80 0.05 1 - 70 11 LEU HG H 1.48 0.05 1 - 71 11 LEU HD1 H 0.71 0.05 1 - 72 11 LEU HD2 H 0.87 0.05 1 - 73 11 LEU C C 175.42 0.60 1 - 74 11 LEU CA C 53.18 0.60 1 - 75 11 LEU CB C 43.56 0.60 1 - 76 11 LEU CG C 27.15 0.60 1 - 77 11 LEU CD1 C 25.14 0.60 1 - 78 11 LEU CD2 C 23.47 0.60 1 - 79 11 LEU N N 127.46 0.60 1 - 80 12 SER H H 8.49 0.05 1 - 81 12 SER HA H 4.39 0.05 1 - 82 12 SER HB2 H 4.36 0.05 1 - 83 12 SER HB3 H 4.23 0.05 1 - 84 12 SER C C 174.66 0.60 1 - 85 12 SER CA C 58.77 0.60 1 - 86 12 SER CB C 64.52 0.60 1 - 87 12 SER N N 122.74 0.60 1 - 88 13 ALA H H 9.01 0.05 1 - 89 13 ALA HA H 4.28 0.05 1 - 90 13 ALA HB H 1.52 0.05 1 - 91 13 ALA C C 178.04 0.60 1 - 92 13 ALA CA C 54.41 0.60 1 - 93 13 ALA CB C 18.20 0.60 1 - 94 13 ALA N N 123.52 0.60 1 - 95 14 ASN H H 7.74 0.05 1 - 96 14 ASN HA H 4.68 0.05 1 - 97 14 ASN HB2 H 2.80 0.05 1 - 98 14 ASN HB3 H 3.29 0.05 1 - 99 14 ASN HD21 H 7.88 0.05 1 - 100 14 ASN HD22 H 7.40 0.05 1 - 101 14 ASN C C 175.76 0.60 1 - 102 14 ASN CA C 52.05 0.60 1 - 103 14 ASN CB C 37.42 0.60 1 - 104 14 ASN N N 110.71 0.60 1 - 105 14 ASN ND2 N 114.17 0.60 1 - 106 15 SER H H 7.64 0.05 1 - 107 15 SER HA H 5.25 0.05 1 - 108 15 SER HB2 H 3.60 0.05 1 - 109 15 SER HB3 H 3.95 0.05 1 - 110 15 SER C C 172.58 0.60 1 - 111 15 SER CA C 59.44 0.60 1 - 112 15 SER CB C 66.26 0.60 1 - 113 15 SER N N 116.24 0.60 1 - 114 16 LYS H H 8.62 0.05 1 - 115 16 LYS HA H 4.74 0.05 1 - 116 16 LYS HB2 H 1.54 0.05 1 - 117 16 LYS HB3 H 1.82 0.05 1 - 118 16 LYS HG2 H 1.38 0.05 1 - 119 16 LYS HG3 H 1.50 0.05 1 - 120 16 LYS HD2 H 1.53 0.05 1 - 121 16 LYS HD3 H 1.53 0.05 1 - 122 16 LYS C C 174.81 0.60 1 - 123 16 LYS CA C 54.68 0.60 1 - 124 16 LYS CB C 36.42 0.60 1 - 125 16 LYS CG C 25.21 0.60 1 - 126 16 LYS N N 120.57 0.60 1 - 127 17 CYS H H 9.06 0.05 1 - 128 17 CYS C C 173.98 0.60 1 - 129 17 CYS N N 122.54 0.60 1 - 130 18 GLU H H 8.53 0.05 1 - 131 18 GLU C C 176.16 0.60 1 - 132 18 GLU N N 124.67 0.60 1 - 133 19 LYS H H 8.42 0.05 1 - 134 19 LYS C C 175.73 0.60 1 - 135 19 LYS CB C 25.46 0.60 1 - 136 19 LYS N N 122.97 0.60 1 - 137 20 SER H H 8.85 0.05 1 - 138 20 SER HA H 5.49 0.05 1 - 139 20 SER C C 176.79 0.60 1 - 140 20 SER CA C 58.10 0.60 1 - 141 20 SER N N 123.68 0.60 1 - 142 21 THR H H 8.54 0.05 1 - 143 21 THR HA H 4.89 0.05 1 - 144 21 THR HB H 4.05 0.05 1 - 145 21 THR HG2 H 1.19 0.05 1 - 146 21 THR C C 174.32 0.60 1 - 147 21 THR CA C 60.61 0.60 1 - 148 21 THR CB C 70.73 0.60 1 - 149 21 THR CG2 C 21.60 0.60 1 - 150 21 THR N N 115.99 0.60 1 - 151 22 LEU HA H 4.93 0.05 1 - 152 22 LEU HD1 H 0.77 0.05 1 - 153 22 LEU C C 174.81 0.60 1 - 154 22 LEU CA C 53.49 0.60 1 - 155 22 LEU CB C 43.85 0.60 1 - 156 22 LEU CG C 27.35 0.60 1 - 157 22 LEU CD1 C 23.97 0.60 1 - 158 22 LEU CD2 C 21.81 0.60 1 - 159 23 THR H H 8.76 0.05 1 - 160 23 THR HA H 5.11 0.05 1 - 161 23 THR HB H 4.19 0.05 1 - 162 23 THR HG2 H 1.22 0.05 1 - 163 23 THR C C 172.72 0.60 1 - 164 23 THR CA C 61.17 0.60 1 - 165 23 THR CB C 69.60 0.60 1 - 166 23 THR CG2 C 21.65 0.60 1 - 167 23 THR N N 122.93 0.60 1 - 168 24 ASN H H 8.57 0.05 1 - 169 24 ASN HA H 4.57 0.05 1 - 170 24 ASN HB2 H 3.08 0.05 1 - 171 24 ASN HB3 H 2.98 0.05 1 - 172 24 ASN HD21 H 7.91 0.05 1 - 173 24 ASN HD22 H 6.94 0.05 1 - 174 24 ASN C C 173.74 0.60 1 - 175 24 ASN CA C 54.33 0.60 1 - 176 24 ASN CB C 36.69 0.60 1 - 177 24 ASN N N 122.35 0.60 1 - 178 25 CYS H H 8.54 0.05 1 - 179 25 CYS HA H 5.80 0.05 1 - 180 25 CYS HB2 H 2.17 0.05 1 - 181 25 CYS HB3 H 3.18 0.05 1 - 182 25 CYS C C 171.81 0.60 1 - 183 25 CYS CA C 55.41 0.60 1 - 184 25 CYS CB C 49.47 0.60 1 - 185 25 CYS N N 111.58 0.60 1 - 186 26 TYR H H 8.19 0.05 1 - 187 26 TYR HA H 4.82 0.05 1 - 188 26 TYR HB2 H 2.88 0.05 1 - 189 26 TYR HB3 H 2.88 0.05 1 - 190 26 TYR HD1 H 7.02 0.05 3 - 191 26 TYR HE1 H 6.73 0.05 3 - 192 26 TYR C C 173.74 0.60 1 - 193 26 TYR CA C 57.61 0.60 1 - 194 26 TYR CB C 40.80 0.60 1 - 195 26 TYR N N 122.20 0.60 1 - 196 27 VAL H H 8.70 0.05 1 - 197 27 VAL HA H 4.74 0.05 1 - 198 27 VAL HB H 2.14 0.05 1 - 199 27 VAL HG1 H 1.01 0.05 1 - 200 27 VAL HG2 H 0.64 0.05 1 - 201 27 VAL C C 172.69 0.60 1 - 202 27 VAL CA C 61.86 0.60 1 - 203 27 VAL CB C 34.82 0.60 1 - 204 27 VAL CG1 C 23.18 0.60 1 - 205 27 VAL CG2 C 21.04 0.60 1 - 206 27 VAL N N 126.06 0.60 1 - 207 28 ASP H H 8.95 0.05 1 - 208 28 ASP HA H 5.24 0.05 1 - 209 28 ASP HB2 H 2.50 0.05 1 - 210 28 ASP HB3 H 2.73 0.05 1 - 211 28 ASP C C 175.13 0.60 1 - 212 28 ASP CA C 53.00 0.60 1 - 213 28 ASP CB C 45.38 0.60 1 - 214 28 ASP N N 126.53 0.60 1 - 215 29 LYS H H 8.51 0.05 1 - 216 29 LYS HA H 3.68 0.05 1 - 217 29 LYS HB2 H 1.69 0.05 1 - 218 29 LYS HB3 H 2.04 0.05 1 - 219 29 LYS HG2 H 1.44 0.05 1 - 220 29 LYS HG3 H 1.36 0.05 1 - 221 29 LYS C C 175.08 0.60 1 - 222 29 LYS CA C 57.02 0.60 1 - 223 29 LYS CB C 31.08 0.60 1 - 224 29 LYS CG C 25.77 0.60 1 - 225 29 LYS CD C 29.93 0.60 1 - 226 29 LYS CE C 42.41 0.60 1 - 227 29 LYS N N 128.25 0.60 1 - 228 30 SER H H 8.17 0.05 1 - 229 30 SER HA H 5.55 0.05 1 - 230 30 SER HB2 H 3.94 0.05 1 - 231 30 SER HB3 H 3.34 0.05 1 - 232 30 SER C C 171.61 0.60 1 - 233 30 SER CA C 58.45 0.60 1 - 234 30 SER CB C 69.10 0.60 1 - 235 30 SER N N 111.86 0.60 1 - 236 31 GLU H H 9.31 0.05 1 - 237 31 GLU HA H 4.80 0.05 1 - 238 31 GLU HB2 H 2.08 0.05 1 - 239 31 GLU HB3 H 1.95 0.05 1 - 240 31 GLU HG2 H 2.09 0.05 1 - 241 31 GLU HG3 H 2.25 0.05 1 - 242 31 GLU C C 173.29 0.60 1 - 243 31 GLU CA C 55.29 0.60 1 - 244 31 GLU CB C 32.54 0.60 1 - 245 31 GLU CG C 36.10 0.60 1 - 246 31 GLU N N 121.14 0.60 1 - 247 32 VAL H H 8.21 0.05 1 - 248 32 VAL HA H 4.46 0.05 1 - 249 32 VAL HB H 2.10 0.05 1 - 250 32 VAL HG1 H 1.03 0.05 1 - 251 32 VAL HG2 H 0.91 0.05 1 - 252 32 VAL C C 173.80 0.60 1 - 253 32 VAL CA C 60.97 0.60 1 - 254 32 VAL CB C 34.28 0.60 1 - 255 32 VAL CG1 C 20.92 0.60 1 - 256 32 VAL CG2 C 21.56 0.60 1 - 257 32 VAL N N 123.68 0.60 1 - 258 33 TYR H H 8.92 0.05 1 - 259 33 TYR HA H 5.70 0.05 1 - 260 33 TYR HB2 H 2.98 0.05 1 - 261 33 TYR HB3 H 3.15 0.05 1 - 262 33 TYR HD1 H 7.06 0.05 3 - 263 33 TYR HE1 H 6.69 0.05 3 - 264 33 TYR C C 178.04 0.60 1 - 265 33 TYR CA C 55.85 0.60 1 - 266 33 TYR CB C 41.50 0.60 1 - 267 33 TYR N N 124.65 0.60 1 - 268 34 GLY H H 8.15 0.05 1 - 269 34 GLY HA2 H 3.84 0.05 1 - 270 34 GLY HA3 H 4.54 0.05 1 - 271 34 GLY C C 174.78 0.60 1 - 272 34 GLY CA C 48.87 0.60 1 - 273 34 GLY N N 118.92 0.60 1 - 274 35 THR H H 8.69 0.05 1 - 275 35 THR HA H 5.57 0.05 1 - 276 35 THR HB H 3.66 0.05 1 - 277 35 THR HG2 H 0.91 0.05 1 - 278 35 THR C C 172.47 0.60 1 - 279 35 THR CA C 62.62 0.60 1 - 280 35 THR CB C 67.89 0.60 1 - 281 35 THR CG2 C 20.15 0.60 1 - 282 35 THR N N 117.57 0.60 1 - 283 36 THR H H 8.63 0.05 1 - 284 36 THR HA H 4.73 0.05 1 - 285 36 THR HB H 4.23 0.05 1 - 286 36 THR HG2 H 1.17 0.05 1 - 287 36 THR C C 171.62 0.60 1 - 288 36 THR CA C 62.11 0.60 1 - 289 36 THR CB C 69.87 0.60 1 - 290 36 THR CG2 C 21.17 0.60 1 - 291 36 THR N N 121.47 0.60 1 - 292 37 CYS H H 9.43 0.05 1 - 293 37 CYS HA H 5.09 0.05 1 - 294 37 CYS HB2 H 2.55 0.05 1 - 295 37 CYS HB3 H 3.43 0.05 1 - 296 37 CYS C C 172.88 0.60 1 - 297 37 CYS CA C 56.35 0.60 1 - 298 37 CYS CB C 42.96 0.60 1 - 299 37 CYS N N 127.68 0.60 1 - 300 38 THR H H 9.50 0.05 1 - 301 38 THR HA H 5.55 0.05 1 - 302 38 THR HB H 4.05 0.05 1 - 303 38 THR HG2 H 1.29 0.05 1 - 304 38 THR C C 176.33 0.60 1 - 305 38 THR CA C 61.38 0.60 1 - 306 38 THR CB C 70.73 0.60 1 - 307 38 THR CG2 C 22.20 0.60 1 - 308 38 THR N N 127.64 0.60 1 - 309 39 GLY H H 9.41 0.05 1 - 310 39 GLY HA2 H 4.11 0.05 1 - 311 39 GLY HA3 H 4.38 0.05 1 - 312 39 GLY C C 174.96 0.60 1 - 313 39 GLY CA C 48.57 0.60 1 - 314 39 GLY N N 119.77 0.60 1 - 315 40 SER H H 7.34 0.05 1 - 316 40 SER HA H 5.59 0.05 1 - 317 40 SER HB2 H 3.88 0.05 1 - 318 40 SER HB3 H 4.05 0.05 1 - 319 40 SER C C 170.37 0.60 1 - 320 40 SER CA C 57.20 0.60 1 - 321 40 SER CB C 68.75 0.60 1 - 322 40 SER N N 110.98 0.60 1 - 323 41 ARG H H 8.76 0.05 1 - 324 41 ARG HA H 5.51 0.05 1 - 325 41 ARG HB2 H 1.63 0.05 1 - 326 41 ARG HB3 H 1.82 0.05 1 - 327 41 ARG HD2 H 2.84 0.05 1 - 328 41 ARG HD3 H 3.07 0.05 1 - 329 41 ARG C C 174.06 0.60 1 - 330 41 ARG CA C 54.25 0.60 1 - 331 41 ARG CB C 33.64 0.60 1 - 332 41 ARG CG C 28.56 0.60 1 - 333 41 ARG CD C 43.24 0.60 1 - 334 41 ARG N N 120.96 0.60 1 - 335 42 PHE H H 9.40 0.05 1 - 336 42 PHE HA H 5.75 0.05 1 - 337 42 PHE HB2 H 3.26 0.05 1 - 338 42 PHE HB3 H 3.26 0.05 1 - 339 42 PHE HD1 H 7.08 0.05 3 - 340 42 PHE HE1 H 7.20 0.05 3 - 341 42 PHE HZ H 6.99 0.05 1 - 342 42 PHE C C 174.23 0.60 1 - 343 42 PHE CA C 52.06 0.60 1 - 344 42 PHE CB C 41.45 0.60 1 - 345 42 PHE N N 123.83 0.60 1 - 346 43 ASP H H 8.17 0.05 1 - 347 43 ASP HA H 5.62 0.05 1 - 348 43 ASP HB2 H 2.52 0.05 1 - 349 43 ASP HB3 H 2.75 0.05 1 - 350 43 ASP C C 175.61 0.60 1 - 351 43 ASP CA C 52.53 0.60 1 - 352 43 ASP CB C 43.29 0.60 1 - 353 43 ASP N N 122.27 0.60 1 - 354 44 GLY H H 7.83 0.05 1 - 355 44 GLY HA2 H 3.90 0.05 1 - 356 44 GLY HA3 H 4.42 0.05 1 - 357 44 GLY C C 173.38 0.60 1 - 358 44 GLY CA C 48.60 0.60 1 - 359 44 GLY N N 114.47 0.60 1 - 360 45 VAL H H 7.77 0.05 1 - 361 45 VAL HA H 4.29 0.05 1 - 362 45 VAL HB H 1.58 0.05 1 - 363 45 VAL HG1 H 0.51 0.05 1 - 364 45 VAL HG2 H 0.32 0.05 1 - 365 45 VAL C C 174.40 0.60 1 - 366 45 VAL CA C 60.45 0.60 1 - 367 45 VAL CB C 36.18 0.60 1 - 368 45 VAL CG1 C 21.97 0.60 1 - 369 45 VAL CG2 C 21.68 0.60 1 - 370 45 VAL N N 117.99 0.60 1 - 371 46 THR H H 8.85 0.05 1 - 372 46 THR HA H 5.21 0.05 1 - 373 46 THR HB H 4.11 0.05 1 - 374 46 THR HG2 H 1.30 0.05 1 - 375 46 THR C C 172.36 0.60 1 - 376 46 THR CA C 62.02 0.60 1 - 377 46 THR CB C 69.55 0.60 1 - 378 46 THR CG2 C 20.83 0.60 1 - 379 46 THR N N 123.91 0.60 1 - 380 47 ILE H H 9.21 0.05 1 - 381 47 ILE HA H 5.53 0.05 1 - 382 47 ILE HB H 1.08 0.05 1 - 383 47 ILE HG12 H 1.06 0.05 1 - 384 47 ILE HG13 H 1.25 0.05 1 - 385 47 ILE HG2 H 0.73 0.05 1 - 386 47 ILE HD1 H 0.41 0.05 1 - 387 47 ILE C C 171.89 0.60 1 - 388 47 ILE CA C 57.60 0.60 1 - 389 47 ILE CB C 41.12 0.60 1 - 390 47 ILE CG1 C 27.64 0.60 1 - 391 47 ILE CG2 C 15.66 0.60 1 - 392 47 ILE CD1 C 13.38 0.60 1 - 393 47 ILE N N 125.51 0.60 1 - 394 48 THR H H 8.38 0.05 1 - 395 48 THR HA H 5.98 0.05 1 - 396 48 THR HB H 4.06 0.05 1 - 397 48 THR HG2 H 1.36 0.05 1 - 398 48 THR C C 175.79 0.60 1 - 399 48 THR CA C 59.22 0.60 1 - 400 48 THR CB C 70.99 0.60 1 - 401 48 THR CG2 C 21.64 0.60 1 - 402 48 THR N N 119.38 0.60 1 - 403 49 THR H H 8.75 0.05 1 - 404 49 THR HA H 4.43 0.05 1 - 405 49 THR HB H 4.47 0.05 1 - 406 49 THR HG2 H 1.45 0.05 1 - 407 49 THR C C 173.36 0.60 1 - 408 49 THR CA C 61.95 0.60 1 - 409 49 THR CB C 67.56 0.60 1 - 410 49 THR CG2 C 23.67 0.60 1 - 411 49 THR N N 122.58 0.60 1 - 412 50 SER H H 7.55 0.05 1 - 413 50 SER HA H 5.55 0.05 1 - 414 50 SER HB2 H 3.28 0.05 1 - 415 50 SER HB3 H 3.28 0.05 1 - 416 50 SER C C 171.86 0.60 1 - 417 50 SER CA C 58.38 0.60 1 - 418 50 SER CB C 68.83 0.60 1 - 419 50 SER N N 112.97 0.60 1 - 420 51 THR H H 8.80 0.05 1 - 421 51 THR HA H 5.36 0.05 1 - 422 51 THR HB H 4.05 0.05 1 - 423 51 THR HG2 H 1.20 0.05 1 - 424 51 THR C C 172.88 0.60 1 - 425 51 THR CA C 61.73 0.60 1 - 426 51 THR CB C 72.09 0.60 1 - 427 51 THR CG2 C 21.31 0.60 1 - 428 51 THR N N 116.82 0.60 1 - 429 52 SER H H 8.90 0.05 1 - 430 52 SER HA H 5.66 0.05 1 - 431 52 SER HB2 H 3.95 0.05 1 - 432 52 SER HB3 H 3.95 0.05 1 - 433 52 SER C C 173.53 0.60 1 - 434 52 SER CA C 56.07 0.60 1 - 435 52 SER CB C 65.73 0.60 1 - 436 52 SER N N 117.81 0.60 1 - 437 53 THR H H 9.41 0.05 1 - 438 53 THR HA H 5.61 0.05 1 - 439 53 THR HB H 4.02 0.05 1 - 440 53 THR HG2 H 1.27 0.05 1 - 441 53 THR C C 176.82 0.60 1 - 442 53 THR CA C 60.67 0.60 1 - 443 53 THR CB C 70.49 0.60 1 - 444 53 THR CG2 C 22.11 0.60 1 - 445 53 THR N N 126.50 0.60 1 - 446 54 GLY H H 8.69 0.05 1 - 447 54 GLY HA2 H 4.10 0.05 1 - 448 54 GLY HA3 H 4.46 0.05 1 - 449 54 GLY C C 175.14 0.60 1 - 450 54 GLY CA C 48.97 0.60 1 - 451 54 GLY N N 118.30 0.60 1 - 452 55 SER H H 8.05 0.05 1 - 453 55 SER HA H 5.31 0.05 1 - 454 55 SER HB2 H 3.59 0.05 1 - 455 55 SER HB3 H 3.83 0.05 1 - 456 55 SER C C 170.79 0.60 1 - 457 55 SER CA C 58.24 0.60 1 - 458 55 SER CB C 67.04 0.60 1 - 459 55 SER N N 111.28 0.60 1 - 460 56 ARG H H 9.63 0.05 1 - 461 56 ARG HA H 5.12 0.05 1 - 462 56 ARG HB2 H 1.72 0.05 1 - 463 56 ARG HB3 H 1.86 0.05 1 - 464 56 ARG HG3 H 3.11 0.05 1 - 465 56 ARG HD2 H 3.11 0.05 1 - 466 56 ARG HD3 H 3.11 0.05 1 - 467 56 ARG C C 174.36 0.60 1 - 468 56 ARG CA C 55.71 0.60 1 - 469 56 ARG CB C 30.74 0.60 1 - 470 56 ARG CG C 19.87 0.60 1 - 471 56 ARG CD C 28.60 0.60 1 - 472 56 ARG N N 126.20 0.60 1 - 473 57 ILE H H 9.21 0.05 1 - 474 57 ILE HA H 4.79 0.05 1 - 475 57 ILE HB H 1.81 0.05 1 - 476 57 ILE HG2 H 0.66 0.05 1 - 477 57 ILE HD1 H 0.95 0.05 1 - 478 57 ILE C C 174.81 0.60 1 - 479 57 ILE CA C 60.57 0.60 1 - 480 57 ILE CB C 40.71 0.60 1 - 481 57 ILE CG1 C 26.51 0.60 1 - 482 57 ILE CG2 C 20.48 0.60 1 - 483 57 ILE CD1 C 14.36 0.60 1 - 484 57 ILE N N 123.80 0.60 1 - 485 58 SER H H 8.76 0.05 1 - 486 58 SER HA H 5.73 0.05 1 - 487 58 SER HB2 H 3.72 0.05 1 - 488 58 SER HB3 H 3.88 0.05 1 - 489 58 SER C C 173.63 0.60 1 - 490 58 SER CA C 56.61 0.60 1 - 491 58 SER CB C 66.24 0.60 1 - 492 58 SER N N 120.80 0.60 1 - 493 59 GLY H H 8.62 0.05 1 - 494 59 GLY HA2 H 3.89 0.05 1 - 495 59 GLY HA3 H 4.43 0.05 1 - 496 59 GLY C C 172.78 0.60 1 - 497 59 GLY CA C 43.48 0.60 1 - 498 59 GLY N N 110.61 0.60 1 - 499 60 PRO HB2 H 1.64 0.05 1 - 500 60 PRO HB3 H 2.09 0.05 1 - 501 60 PRO C C 175.87 0.60 1 - 502 60 PRO CA C 63.06 0.60 1 - 503 60 PRO CB C 30.59 0.60 1 - 504 60 PRO CG C 27.76 0.60 1 - 505 60 PRO CD C 51.19 0.60 1 - 506 61 GLY H H 8.56 0.05 1 - 507 61 GLY C C 173.41 0.60 1 - 508 61 GLY CA C 46.37 0.60 1 - 509 61 GLY N N 125.32 0.60 1 - 510 62 CYS H H 7.45 0.05 1 - 511 62 CYS HA H 5.08 0.05 1 - 512 62 CYS HB2 H 2.61 0.05 1 - 513 62 CYS HB3 H 3.36 0.05 1 - 514 62 CYS C C 173.85 0.60 1 - 515 62 CYS CA C 55.26 0.60 1 - 516 62 CYS CB C 37.48 0.60 1 - 517 62 CYS N N 117.09 0.60 1 - 518 63 LYS H H 9.55 0.05 1 - 519 63 LYS HA H 5.31 0.05 1 - 520 63 LYS HB2 H 1.76 0.05 1 - 521 63 LYS HB3 H 1.76 0.05 1 - 522 63 LYS HG2 H 1.30 0.05 1 - 523 63 LYS HG3 H 1.39 0.05 1 - 524 63 LYS C C 174.46 0.60 1 - 525 63 LYS CA C 58.02 0.60 1 - 526 63 LYS CB C 35.18 0.60 1 - 527 63 LYS CG C 25.09 0.60 1 - 528 63 LYS CD C 29.65 0.60 1 - 529 63 LYS CE C 42.34 0.60 1 - 530 63 LYS N N 128.55 0.60 1 - 531 64 ILE H H 8.88 0.05 1 - 532 64 ILE HB H 1.31 0.05 1 - 533 64 ILE HG12 H 1.32 0.05 1 - 534 64 ILE HG13 H 1.32 0.05 1 - 535 64 ILE HG2 H 0.90 0.05 1 - 536 64 ILE HD1 H 0.86 0.05 1 - 537 64 ILE C C 175.35 0.60 1 - 538 64 ILE CA C 60.19 0.60 1 - 539 64 ILE CB C 43.00 0.60 1 - 540 64 ILE CG1 C 29.32 0.60 1 - 541 64 ILE CG2 C 17.79 0.60 1 - 542 64 ILE CD1 C 16.56 0.60 1 - 543 64 ILE N N 123.05 0.60 1 - 544 65 SER H H 9.22 0.05 1 - 545 65 SER HA H 5.30 0.05 1 - 546 65 SER HB2 H 3.72 0.05 1 - 547 65 SER HB3 H 3.72 0.05 1 - 548 65 SER C C 171.81 0.60 1 - 549 65 SER CA C 55.85 0.60 1 - 550 65 SER CB C 64.96 0.60 1 - 551 65 SER N N 122.03 0.60 1 - 552 66 THR H H 7.94 0.05 1 - 553 66 THR HA H 4.27 0.05 1 - 554 66 THR HB H 4.59 0.05 1 - 555 66 THR HG2 H 1.27 0.05 1 - 556 66 THR C C 173.25 0.60 1 - 557 66 THR CA C 61.66 0.60 1 - 558 66 THR CB C 65.28 0.60 1 - 559 66 THR CG2 C 23.70 0.60 1 - 560 66 THR N N 117.02 0.60 1 - 561 67 CYS H H 8.37 0.05 1 - 562 67 CYS HA H 5.31 0.05 1 - 563 67 CYS HB2 H 2.46 0.05 1 - 564 67 CYS HB3 H 2.82 0.05 1 - 565 67 CYS C C 172.83 0.60 1 - 566 67 CYS CA C 55.01 0.60 1 - 567 67 CYS CB C 49.65 0.60 1 - 568 67 CYS N N 116.24 0.60 1 - 569 68 ILE H H 9.43 0.05 1 - 570 68 ILE HA H 4.76 0.05 1 - 571 68 ILE HB H 1.97 0.05 1 - 572 68 ILE HG12 H 1.28 0.05 1 - 573 68 ILE HG13 H 1.60 0.05 1 - 574 68 ILE HG2 H 0.83 0.05 1 - 575 68 ILE HD1 H 0.87 0.05 1 - 576 68 ILE C C 175.52 0.60 1 - 577 68 ILE CA C 60.35 0.60 1 - 578 68 ILE CB C 38.08 0.60 1 - 579 68 ILE CG1 C 27.37 0.60 1 - 580 68 ILE CG2 C 17.43 0.60 1 - 581 68 ILE CD1 C 12.36 0.60 1 - 582 68 ILE N N 122.38 0.60 1 - 583 69 ILE H H 9.21 0.05 1 - 584 69 ILE HA H 4.47 0.05 1 - 585 69 ILE HB H 1.96 0.05 1 - 586 69 ILE HG12 H 0.90 0.05 1 - 587 69 ILE HG13 H 1.39 0.05 1 - 588 69 ILE HD1 H 0.90 0.05 1 - 589 69 ILE C C 174.53 0.60 1 - 590 69 ILE CA C 60.63 0.60 1 - 591 69 ILE CB C 40.10 0.60 1 - 592 69 ILE CG1 C 28.20 0.60 1 - 593 69 ILE CG2 C 18.33 0.60 1 - 594 69 ILE CD1 C 15.66 0.60 1 - 595 69 ILE N N 128.31 0.60 1 - 596 70 THR H H 7.91 0.05 1 - 597 70 THR HA H 5.17 0.05 1 - 598 70 THR HB H 3.95 0.05 1 - 599 70 THR HG2 H 1.17 0.05 1 - 600 70 THR C C 176.10 0.60 1 - 601 70 THR CA C 60.95 0.60 1 - 602 70 THR CB C 70.32 0.60 1 - 603 70 THR CG2 C 21.86 0.60 1 - 604 70 THR N N 122.88 0.60 1 - 605 71 GLY H H 8.85 0.05 1 - 606 71 GLY HA2 H 3.90 0.05 1 - 607 71 GLY HA3 H 4.35 0.05 1 - 608 71 GLY C C 174.98 0.60 1 - 609 71 GLY CA C 47.61 0.60 1 - 610 71 GLY N N 118.64 0.60 1 - 611 72 GLY H H 8.78 0.05 1 - 612 72 GLY HA2 H 3.21 0.05 1 - 613 72 GLY HA3 H 4.08 0.05 1 - 614 72 GLY C C 171.45 0.60 1 - 615 72 GLY CA C 44.80 0.60 1 - 616 72 GLY N N 112.98 0.60 1 - 617 73 VAL H H 7.53 0.05 1 - 618 73 VAL HA H 4.31 0.05 1 - 619 73 VAL HB H 2.17 0.05 1 - 620 73 VAL HG1 H 0.85 0.05 1 - 621 73 VAL HG2 H 0.65 0.05 1 - 622 73 VAL C C 174.60 0.60 1 - 623 73 VAL CA C 59.30 0.60 1 - 624 73 VAL CB C 34.22 0.60 1 - 625 73 VAL CG1 C 20.62 0.60 1 - 626 73 VAL CG2 C 18.14 0.60 1 - 627 73 VAL N N 119.42 0.60 1 - 628 74 PRO HA H 4.75 0.05 1 - 629 74 PRO HB2 H 1.68 0.05 1 - 630 74 PRO HB3 H 1.82 0.05 1 - 631 74 PRO HG2 H 3.06 0.05 1 - 632 74 PRO HG3 H 3.51 0.05 1 - 633 74 PRO HD2 H 0.95 0.05 1 - 634 74 PRO HD3 H 1.78 0.05 1 - 635 74 PRO C C 175.15 0.60 1 - 636 74 PRO CA C 61.37 0.60 1 - 637 74 PRO CB C 31.80 0.60 1 - 638 74 PRO CG C 27.29 0.60 1 - 639 74 PRO CD C 51.13 0.60 1 - 640 75 ALA H H 8.93 0.05 1 - 641 75 ALA HA H 4.73 0.05 1 - 642 75 ALA HB H 1.49 0.05 1 - 643 75 ALA C C 176.27 0.60 1 - 644 75 ALA CA C 49.98 0.60 1 - 645 75 ALA CB C 17.56 0.60 1 - 646 75 ALA N N 129.28 0.60 1 - 647 76 PRO HA H 4.51 0.05 1 - 648 76 PRO HB2 H 1.97 0.05 1 - 649 76 PRO HB3 H 2.19 0.05 1 - 650 76 PRO HG2 H 3.67 0.05 1 - 651 76 PRO HG3 H 3.97 0.05 1 - 652 76 PRO HD2 H 2.02 0.05 1 - 653 76 PRO HD3 H 2.14 0.05 1 - 654 76 PRO C C 176.99 0.60 1 - 655 76 PRO CA C 62.93 0.60 1 - 656 76 PRO CB C 31.43 0.60 1 - 657 76 PRO CG C 26.69 0.60 1 - 658 76 PRO CD C 51.69 0.60 1 - 659 77 SER H H 8.30 0.05 1 - 660 77 SER HA H 4.55 0.05 1 - 661 77 SER HB2 H 3.75 0.05 1 - 662 77 SER HB3 H 4.28 0.05 1 - 663 77 SER C C 174.65 0.60 1 - 664 77 SER CA C 57.51 0.60 1 - 665 77 SER CB C 64.62 0.60 1 - 666 77 SER N N 118.10 0.60 1 - 667 78 ALA H H 9.13 0.05 1 - 668 78 ALA HA H 4.24 0.05 1 - 669 78 ALA HB H 1.47 0.05 1 - 670 78 ALA C C 177.88 0.60 1 - 671 78 ALA CA C 54.50 0.60 1 - 672 78 ALA CB C 18.33 0.60 1 - 673 78 ALA N N 128.08 0.60 1 - 674 79 ALA H H 7.97 0.05 1 - 675 79 ALA HA H 4.31 0.05 1 - 676 79 ALA HB H 1.46 0.05 1 - 677 79 ALA C C 176.36 0.60 1 - 678 79 ALA CA C 52.44 0.60 1 - 679 79 ALA CB C 20.18 0.60 1 - 680 79 ALA N N 117.21 0.60 1 - 681 80 CYS H H 7.15 0.05 1 - 682 80 CYS HA H 5.07 0.05 1 - 683 80 CYS HB2 H 2.88 0.05 1 - 684 80 CYS HB3 H 3.70 0.05 1 - 685 80 CYS C C 174.45 0.60 1 - 686 80 CYS CA C 55.70 0.60 1 - 687 80 CYS CB C 37.86 0.60 1 - 688 80 CYS N N 115.58 0.60 1 - 689 81 LYS H H 9.06 0.05 1 - 690 81 LYS HA H 4.80 0.05 1 - 691 81 LYS HB2 H 1.79 0.05 1 - 692 81 LYS HB3 H 1.79 0.05 1 - 693 81 LYS HG2 H 1.44 0.05 1 - 694 81 LYS HG3 H 1.44 0.05 1 - 695 81 LYS HE2 H 1.10 0.05 1 - 696 81 LYS HE3 H 1.10 0.05 1 - 697 81 LYS C C 174.51 0.60 1 - 698 81 LYS CA C 54.44 0.60 1 - 699 81 LYS CB C 34.09 0.60 1 - 700 81 LYS CG C 24.11 0.60 1 - 701 81 LYS CD C 28.93 0.60 1 - 702 81 LYS CE C 42.62 0.60 1 - 703 81 LYS N N 127.01 0.60 1 - 704 82 ILE H H 8.49 0.05 1 - 705 82 ILE HB H 1.67 0.05 1 - 706 82 ILE HG12 H 1.09 0.05 1 - 707 82 ILE HG13 H 1.09 0.05 1 - 708 82 ILE HG2 H 1.09 0.05 1 - 709 82 ILE HD1 H 0.88 0.05 1 - 710 82 ILE C C 175.77 0.60 1 - 711 82 ILE CA C 60.50 0.60 1 - 712 82 ILE CB C 42.82 0.60 1 - 713 82 ILE CG1 C 29.27 0.60 1 - 714 82 ILE CG2 C 18.76 0.60 1 - 715 82 ILE CD1 C 14.66 0.60 1 - 716 82 ILE N N 124.09 0.60 1 - 717 83 SER H H 9.03 0.05 1 - 718 83 SER HA H 4.76 0.05 1 - 719 83 SER HB2 H 3.86 0.05 1 - 720 83 SER HB3 H 3.86 0.05 1 - 721 83 SER C C 173.31 0.60 1 - 722 83 SER CA C 57.49 0.60 1 - 723 83 SER CB C 65.01 0.60 1 - 724 83 SER N N 120.35 0.60 1 - 725 84 GLY H H 8.97 0.05 1 - 726 84 GLY HA2 H 3.88 0.05 1 - 727 84 GLY HA3 H 4.16 0.05 1 - 728 84 GLY C C 174.62 0.60 1 - 729 84 GLY CA C 46.76 0.60 1 - 730 84 GLY N N 112.19 0.60 1 - 731 85 CYS H H 7.91 0.05 1 - 732 85 CYS HA H 5.10 0.05 1 - 733 85 CYS HB2 H 2.06 0.05 1 - 734 85 CYS HB3 H 2.43 0.05 1 - 735 85 CYS C C 173.77 0.60 1 - 736 85 CYS CA C 55.39 0.60 1 - 737 85 CYS CB C 47.87 0.60 1 - 738 85 CYS N N 115.54 0.60 1 - 739 86 THR H H 8.80 0.05 1 - 740 86 THR HA H 4.43 0.05 1 - 741 86 THR HB H 4.02 0.05 1 - 742 86 THR HG2 H 1.21 0.05 1 - 743 86 THR C C 172.59 0.60 1 - 744 86 THR CA C 61.84 0.60 1 - 745 86 THR CB C 70.49 0.60 1 - 746 86 THR CG2 C 21.43 0.60 1 - 747 86 THR N N 117.72 0.60 1 - 748 87 PHE H H 9.12 0.05 1 - 749 87 PHE HA H 5.65 0.05 1 - 750 87 PHE HB2 H 2.90 0.05 1 - 751 87 PHE HB3 H 3.46 0.05 1 - 752 87 PHE HD1 H 7.18 0.05 3 - 753 87 PHE HE1 H 7.26 0.05 3 - 754 87 PHE HZ H 7.09 0.05 1 - 755 87 PHE C C 175.91 0.60 1 - 756 87 PHE CA C 57.28 0.60 1 - 757 87 PHE CB C 44.93 0.60 1 - 758 87 PHE N N 122.70 0.60 1 - 759 88 SER H H 9.06 0.05 1 - 760 88 SER HA H 4.82 0.05 1 - 761 88 SER HB2 H 4.08 0.05 1 - 762 88 SER HB3 H 4.08 0.05 1 - 763 88 SER C C 173.15 0.60 1 - 764 88 SER CA C 58.02 0.60 1 - 765 88 SER CB C 65.57 0.60 1 - 766 88 SER N N 111.87 0.60 1 - 767 89 ALA H H 9.00 0.05 1 - 768 89 ALA HA H 4.31 0.05 1 - 769 89 ALA HB H 1.49 0.05 1 - 770 89 ALA C C 175.86 0.60 1 - 771 89 ALA CA C 53.20 0.60 1 - 772 89 ALA CB C 18.96 0.60 1 - 773 89 ALA N N 125.04 0.60 1 - 774 90 ASN H H 7.75 0.05 1 - 775 90 ASN HA H 4.70 0.05 1 - 776 90 ASN HB2 H 2.08 0.05 1 - 777 90 ASN HB3 H 2.50 0.05 1 - 778 90 ASN HD21 H 7.19 0.05 1 - 779 90 ASN HD22 H 6.72 0.05 1 - 780 90 ASN C C 178.76 0.60 1 - 781 90 ASN CA C 53.72 0.60 1 - 782 90 ASN CB C 42.45 0.60 1 - 783 90 ASN N N 124.37 0.60 1 - - stop_ - -save_ - - -####################################### -# Cited references within the entry # -####################################### - -save_ref_1 - _Saveframe_category citation - - _MEDLINE_UI_code 10917537 - _Citation_full -; -Graether S., Kuiper M., Gagne S., Walker V., Jia Z., Sykes B., and Davies P., -Beta-helix structure and ice-binding properties of a hyperactive antifreeze -protein from an insect. Nature 2000 Jul 20;406(6793): 325-328 -; - -save_ - diff --git a/train_model/shifts/bmr5583.str.corr b/train_model/shifts/bmr5583.str.corr deleted file mode 100644 index f3c17fb..0000000 --- a/train_model/shifts/bmr5583.str.corr +++ /dev/null @@ -1,1013 +0,0 @@ -data_5583 - -#Corrected using PDB structure: 1ICFJ -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 43 C HA 6.06 5.32 -# 55 R HA 5.46 4.63 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.00 N/A N/A N/A N/A -0.09 -# -#bmr5583.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr5583.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 N/A N/A N/A N/A +/-0.07 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.879 N/A N/A N/A N/A 0.653 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.132 N/A N/A N/A N/A 0.250 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -NMR structure of P41icf, a potent inhibitor of human cathepsin L -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Chiva C. . . - 2 Barthe P. . . - 3 Codina A. . . - 4 Giralt E. . . - - stop_ - - _BMRB_accession_number 5583 - _BMRB_flat_file_name bmr5583.str - _Entry_type new - _Submission_date 2002-11-06 - _Accession_date 2002-11-06 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - coupling_constants 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 339 - 'coupling constants' 42 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Synthesis and NMR Structure of P41icf, a Potent Inhibitor of Human Cathepsin L -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code 22456786 - _PubMed_ID 12568610 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Chiva C. . . - 2 Barthe P. . . - 3 Codina A. . . - 4 Gairi M. . . - 5 Molina F. . . - 6 Granier C. . . - 7 Pugniere M. . . - 8 Inui T. . . - 9 Nishio H. . . - 10 Nishiuchi Y. . . - 11 Kimura T. . . - 12 Sakakibara S. . . - 13 Albericio F. . . - 14 Giralt E. . . - - stop_ - - _Journal_abbreviation "J. Am. Chem. Soc." - _Journal_volume 125 - _Journal_issue 6 - _Page_first 1508 - _Page_last 1517 - _Year 2003 - - loop_ - _Keyword - - "ALPHA HELIX" - "BETA SHEET" - "DISULFIDE BONDS" - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_P41icf - _Saveframe_category molecular_system - - _Mol_system_name "MHC CLASS II-ASSOCIATED P41 INVARIANT CHAIN FRAGMENT (P41icf)" - _Abbreviation_common "p41 fragment, P41icf" - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - "MHC CLASS II-ASSOCIATED P41 INVARIANT CHAIN FRAGMENT" $P41icf - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state "all disulfide bound" - - loop_ - _Biological_function - - "Human cathepsin L inhibitor" - - stop_ - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1L3H ? . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_P41icf - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "MHC CLASS II-ASSOCIATED P41 INVARIANT CHAIN FRAGMENT (P41icf)" - _Name_variant . - _Abbreviation_common "P41 fragment" - _Molecular_mass 7246 - _Mol_thiol_state "all disulfide bound" - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 65 - _Mol_residue_sequence -; -LTKCQEEVSHIPAVHPGSFR -PKCDENGNYLPLQCYGSIGY -CWCVFPNGTEVPNTRSRGHH -NCSES -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 LEU 2 THR 3 LYS 4 CYS 5 GLN - 6 GLU 7 GLU 8 VAL 9 SER 10 HIS - 11 ILE 12 PRO 13 ALA 14 VAL 15 HIS - 16 PRO 17 GLY 18 SER 19 PHE 20 ARG - 21 PRO 22 LYS 23 CYS 24 ASP 25 GLU - 26 ASN 27 GLY 28 ASN 29 TYR 30 LEU - 31 PRO 32 LEU 33 GLN 34 CYS 35 TYR - 36 GLY 37 SER 38 ILE 39 GLY 40 TYR - 41 CYS 42 TRP 43 CYS 44 VAL 45 PHE - 46 PRO 47 ASN 48 GLY 49 THR 50 GLU - 51 VAL 52 PRO 53 ASN 54 THR 55 ARG - 56 SER 57 ARG 58 GLY 59 HIS 60 HIS - 61 ASN 62 CYS 63 SER 64 GLU 65 SER - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-04-29 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1ICF "I Chain I, Crystal Structure Of Mhc Class IiAssociated P41 Ii Fragment In Complex With Cathepsin L" 100.00 65 100 100 2e-36 - PDB 1L3H "A Chain A, Nmr Structure Of P41icf, A PotentInhibitor Of Human Cathepsin L" 100.00 65 100 100 6e-36 - GenBank AAA35996.1 "protein 41" 91.55 71 100 100 2e-36 - PIR I70687 "protein 41 - human (fragment)" 91.55 71 100 100 2e-36 - SWISS-PROT P04233 "HG2A_HUMAN HLA class II histocompatibilityantigen, gamma chain (HLA-DR antigens associatedinvariant chain) (Ia antigen-associated invariant chain)(Ii) (p33) (CD74 antigen)" 21.96 296 100 100 2e-36 - - stop_ - -save_ - - - ######################################## - # Molecular bond linkage definitions # - ######################################## - -save_crosslink_bond_definitions - _Saveframe_category crosslink_bonds - - - loop_ - _Bond_order - _Bond_type - _Atom_one_mol_system_component_name - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_atom_name - _Atom_two_mol_system_component_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_atom_name - - single disulfide "MHC CLASS II-ASSOCIATED P41 INVARIANT CHAIN FRAGMENT" 4 CYS SG "MHC CLASS II-ASSOCIATED P41 INVARIANT CHAIN FRAGMENT" 23 CYS SG - single disulfide "MHC CLASS II-ASSOCIATED P41 INVARIANT CHAIN FRAGMENT" 34 CYS SG "MHC CLASS II-ASSOCIATED P41 INVARIANT CHAIN FRAGMENT" 41 CYS SG - single disulfide "MHC CLASS II-ASSOCIATED P41 INVARIANT CHAIN FRAGMENT" 43 CYS SG "MHC CLASS II-ASSOCIATED P41 INVARIANT CHAIN FRAGMENT" 62 CYS SG - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $P41icf Human 9606 Eukaryota Metazoa Homo sapiens - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $P41icf 'chemical synthesis' . . . . . - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $P41icf 1 mM . - phosphate_buffer 20 mM . - NaN3 0.01 mM . - H20 85 % . - D2O 15 % . - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_NMRPipe - _Saveframe_category software - - _Name NMRPipe - - loop_ - _Task - - processing - - stop_ - - _Details Delaglio - -save_ - - -save_NMRview - _Saveframe_category software - - _Name NMRview - - loop_ - _Task - - "data analysis" - - stop_ - - _Details Johnson - -save_ - - -save_DYANA - _Saveframe_category software - - _Name DYANA - _Version 1.5 - - loop_ - _Task - - "structure solution" - - stop_ - - _Details Guntert - -save_ - - -save_AMBER - _Saveframe_category software - - _Name AMBER - _Version 5.0 - - loop_ - _Task - - refinement - - stop_ - - _Details Case - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DRX - _Field_strength 600 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -DQF-COSY -2D TOCSY -2D NOESY -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_cond_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 5.7 0.2 n/a - temperature 288 0.1 K - pressure 1 . atm - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_set_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_cond_1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name "MHC CLASS II-ASSOCIATED P41 INVARIANT CHAIN FRAGMENT" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 LEU HA H 4.18 . 1 - 2 1 LEU HB2 H 1.76 . 1 - 3 1 LEU HD1 H 0.82 . 1 - 4 1 LEU HG H 1.67 . 1 - 5 2 THR H H 8.73 . 1 - 6 2 THR HA H 4.47 . 1 - 7 2 THR HB H 4.73 . 1 - 8 2 THR HG1 H 1.20 . 1 - 9 3 LYS H H 8.80 . 1 - 10 3 LYS HA H 4.02 . 1 - 11 3 LYS HB2 H 1.96 . 1 - 12 3 LYS HG2 H 1.67 . 1 - 13 3 LYS HG3 H 1.57 . 1 - 14 3 LYS HD2 H 1.81 . 1 - 15 3 LYS HE2 H 3.08 . 1 - 16 3 LYS HZ H 7.54 . 1 - 17 4 CYS H H 8.69 . 1 - 18 4 CYS HA H 3.49 . 1 - 19 4 CYS HB2 H 2.47 . 1 - 20 4 CYS HB3 H 1.16 . 1 - 21 5 GLN H H 7.41 . 1 - 22 5 GLN HA H 3.72 . 1 - 23 5 GLN HB2 H 2.22 . 1 - 24 5 GLN HG2 H 2.32 . 1 - 25 5 GLN HE21 H 7.59 . 1 - 26 5 GLN HE22 H 6.84 . 1 - 27 6 GLU H H 8.80 . 1 - 28 6 GLU HA H 3.92 . 1 - 29 6 GLU HB2 H 2.14 . 1 - 30 6 GLU HG2 H 2.44 . 1 - 31 6 GLU HG3 H 2.36 . 1 - 32 7 GLU H H 8.14 . 1 - 33 7 GLU HA H 4.05 . 1 - 34 7 GLU HB2 H 2.28 . 1 - 35 7 GLU HB3 H 2.07 . 1 - 36 7 GLU HG2 H 2.65 . 1 - 37 7 GLU HG3 H 2.39 . 1 - 38 8 VAL H H 7.95 . 1 - 39 8 VAL HA H 3.65 . 1 - 40 8 VAL HB H 2.05 . 1 - 41 8 VAL HG1 H 1.01 . 1 - 42 8 VAL HG2 H 0.86 . 1 - 43 9 SER H H 7.71 . 1 - 44 9 SER HA H 4.25 . 1 - 45 9 SER HB2 H 3.81 . 1 - 46 10 HIS H H 7.66 . 1 - 47 10 HIS HA H 4.75 . 1 - 48 10 HIS HB2 H 3.42 . 1 - 49 10 HIS HB3 H 3.17 . 1 - 50 10 HIS HD2 H 7.28 . 1 - 51 10 HIS HE1 H 8.56 . 1 - 52 11 ILE H H 7.80 . 1 - 53 11 ILE HA H 4.45 . 1 - 54 11 ILE HB H 1.75 . 1 - 55 11 ILE HG2 H 0.88 . 1 - 56 11 ILE HG12 H 1.15 . 1 - 57 11 ILE HD1 H 0.86 . 1 - 58 12 PRO HA H 4.35 . 1 - 59 12 PRO HB2 H 2.30 . 1 - 60 12 PRO HB3 H 1.98 . 1 - 61 12 PRO HG2 H 2.08 . 1 - 62 12 PRO HD2 H 3.86 . 1 - 63 13 ALA H H 8.26 . 1 - 64 13 ALA HA H 4.10 . 1 - 65 13 ALA HB H 1.37 . 1 - 66 14 VAL H H 7.81 . 1 - 67 14 VAL HA H 3.95 . 1 - 68 14 VAL HB H 1.98 . 1 - 69 14 VAL HG1 H 0.84 . 1 - 70 14 VAL HG2 H 0.77 . 1 - 71 15 HIS H H 8.43 . 1 - 72 15 HIS HA H 5.03 . 1 - 73 15 HIS HB2 H 3.21 . 1 - 74 15 HIS HB3 H 3.12 . 1 - 75 15 HIS HD2 H 7.36 . 1 - 76 15 HIS HE1 H 8.67 . 1 - 77 16 PRO HA H 4.37 . 1 - 78 16 PRO HB2 H 2.31 . 1 - 79 16 PRO HB3 H 1.97 . 1 - 80 16 PRO HG2 H 2.15 . 1 - 81 16 PRO HG3 H 2.04 . 1 - 82 16 PRO HD2 H 3.59 . 1 - 83 17 GLY H H 8.84 . 1 - 84 17 GLY HA2 H 4.10 . 1 - 85 17 GLY HA3 H 4.01 . 1 - 86 18 SER H H 7.99 . 1 - 87 18 SER HA H 4.66 . 1 - 88 18 SER HB2 H 3.88 . 1 - 89 19 PHE H H 8.55 . 1 - 90 19 PHE HA H 4.29 . 1 - 91 19 PHE HB2 H 2.54 . 1 - 92 19 PHE HB3 H 2.36 . 1 - 93 19 PHE HD1 H 7.11 . 1 - 94 19 PHE HE1 H 7.38 . 1 - 95 19 PHE HZ H 6.93 . 1 - 96 20 ARG H H 7.62 . 1 - 97 20 ARG HA H 4.35 . 1 - 98 20 ARG HB2 H 1.20 . 1 - 99 20 ARG HG2 H 1.57 . 1 - 100 20 ARG HG3 H 1.42 . 1 - 101 20 ARG HD2 H 3.14 . 1 - 102 20 ARG HD3 H 3.04 . 1 - 103 20 ARG HE H 7.15 . 1 - 104 21 PRO HA H 4.37 . 1 - 105 21 PRO HB2 H 2.31 . 1 - 106 21 PRO HB3 H 2.15 . 1 - 107 21 PRO HG2 H 1.95 . 1 - 108 21 PRO HD2 H 3.25 . 1 - 109 22 LYS H H 8.95 . 1 - 110 22 LYS HA H 4.54 . 1 - 111 22 LYS HB2 H 1.83 . 1 - 112 22 LYS HG2 H 1.56 . 1 - 113 22 LYS HG3 H 1.42 . 1 - 114 22 LYS HD2 H 1.70 . 1 - 115 22 LYS HE2 H 2.99 . 1 - 116 22 LYS HZ H 7.52 . 1 - 117 23 CYS H H 8.60 . 1 - 118 23 CYS HA H 5.26 . 1 - 119 23 CYS HB2 H 2.71 . 1 - 120 23 CYS HB3 H 2.49 . 1 - 121 24 ASP H H 9.08 . 1 - 122 24 ASP HA H 4.64 . 1 - 123 24 ASP HB2 H 3.33 . 1 - 124 24 ASP HB3 H 2.62 . 1 - 125 25 GLU H H 8.71 . 1 - 126 25 GLU HA H 4.09 . 1 - 127 25 GLU HB2 H 2.07 . 1 - 128 25 GLU HG2 H 2.44 . 1 - 129 26 ASN H H 8.04 . 1 - 130 26 ASN HA H 4.81 . 1 - 131 26 ASN HB2 H 2.91 . 1 - 132 26 ASN HB3 H 2.69 . 1 - 133 26 ASN HD21 H 7.82 . 1 - 134 26 ASN HD22 H 6.94 . 1 - 135 27 GLY H H 8.14 . 1 - 136 27 GLY HA2 H 4.20 . 1 - 137 27 GLY HA3 H 3.36 . 1 - 138 28 ASN H H 8.73 . 1 - 139 28 ASN HA H 4.85 . 1 - 140 28 ASN HB2 H 2.97 . 1 - 141 28 ASN HB3 H 2.75 . 1 - 142 28 ASN HD21 H 8.44 . 1 - 143 28 ASN HD22 H 7.27 . 1 - 144 29 TYR H H 8.79 . 1 - 145 29 TYR HA H 4.47 . 1 - 146 29 TYR HB2 H 2.80 . 1 - 147 29 TYR HB3 H 2.58 . 1 - 148 29 TYR HD1 H 7.15 . 1 - 149 29 TYR HE1 H 6.62 . 1 - 150 30 LEU H H 7.93 . 1 - 151 30 LEU HA H 4.46 . 1 - 152 30 LEU HB2 H 1.62 . 1 - 153 30 LEU HD1 H 0.92 . 1 - 154 30 LEU HD2 H 0.84 . 1 - 155 30 LEU HG H 1.47 . 1 - 156 31 PRO HA H 4.17 . 1 - 157 31 PRO HB2 H 2.32 . 1 - 158 31 PRO HB3 H 1.77 . 1 - 159 31 PRO HG2 H 2.01 . 1 - 160 31 PRO HD2 H 3.85 . 1 - 161 31 PRO HD3 H 3.69 . 1 - 162 32 LEU H H 6.81 . 1 - 163 32 LEU HA H 4.78 . 1 - 164 32 LEU HB2 H 1.63 . 1 - 165 32 LEU HD1 H 0.62 . 1 - 166 32 LEU HD2 H 0.27 . 1 - 167 32 LEU HG H 1.09 . 1 - 168 33 GLN H H 8.55 . 1 - 169 33 GLN HA H 4.17 . 1 - 170 33 GLN HB2 H 1.78 . 1 - 171 33 GLN HB3 H 0.33 . 1 - 172 33 GLN HG2 H 2.32 . 1 - 173 33 GLN HG3 H 2.16 . 1 - 174 33 GLN HE21 H 8.85 . 1 - 175 33 GLN HE22 H 8.18 . 1 - 176 34 CYS H H 8.47 . 1 - 177 34 CYS HA H 4.85 . 1 - 178 34 CYS HB2 H 2.92 . 1 - 179 34 CYS HB3 H 2.77 . 1 - 180 35 TYR H H 8.37 . 1 - 181 35 TYR HA H 5.15 . 1 - 182 35 TYR HB2 H 3.41 . 1 - 183 35 TYR HB3 H 3.27 . 1 - 184 35 TYR HD1 H 7.35 . 1 - 185 35 TYR HE1 H 6.90 . 1 - 186 36 GLY H H 8.64 . 1 - 187 36 GLY HA2 H 4.18 . 1 - 188 36 GLY HA3 H 3.71 . 1 - 189 37 SER H H 8.37 . 1 - 190 37 SER HA H 4.22 . 1 - 191 37 SER HB2 H 3.76 . 1 - 192 38 ILE H H 7.34 . 1 - 193 38 ILE HA H 4.36 . 1 - 194 38 ILE HB H 2.00 . 1 - 195 38 ILE HG2 H 0.87 . 1 - 196 38 ILE HG12 H 1.48 . 1 - 197 38 ILE HG13 H 1.09 . 1 - 198 38 ILE HD1 H 0.75 . 1 - 199 39 GLY H H 7.88 . 1 - 200 39 GLY HA2 H 4.08 . 1 - 201 39 GLY HA3 H 3.71 . 1 - 202 40 TYR H H 7.78 . 1 - 203 40 TYR HA H 4.83 . 1 - 204 40 TYR HB2 H 2.99 . 1 - 205 40 TYR HD1 H 6.96 . 1 - 206 40 TYR HD2 H 6.78 . 1 - 207 41 CYS H H 8.89 . 1 - 208 41 CYS HA H 5.49 . 1 - 209 41 CYS HB2 H 2.83 . 1 - 210 41 CYS HB3 H 2.58 . 1 - 211 42 TRP H H 9.39 . 1 - 212 42 TRP HA H 5.32 . 1 - 213 42 TRP HB2 H 3.12 . 1 - 214 42 TRP HB3 H 3.06 . 1 - 215 42 TRP HD1 H 6.76 . 1 - 216 42 TRP HE1 H 9.86 . 1 - 217 42 TRP HE3 H 6.36 . 1 - 218 42 TRP HZ2 H 6.93 . 1 - 219 42 TRP HZ3 H 6.21 . 1 - 220 42 TRP HH2 H 6.75 . 1 - 221 43 CYS H H 8.40 . 1 - 222 43 CYS HA H 6.06 . 1 - 223 43 CYS HB2 H 3.30 . 1 - 224 43 CYS HB3 H 2.57 . 1 - 225 44 VAL H H 9.29 . 1 - 226 44 VAL HA H 5.24 . 1 - 227 44 VAL HB H 1.87 . 1 - 228 44 VAL HG1 H 0.78 . 1 - 229 45 PHE H H 8.79 . 1 - 230 45 PHE HA H 4.77 . 1 - 231 45 PHE HB2 H 3.39 . 1 - 232 45 PHE HB3 H 2.78 . 1 - 233 45 PHE HD1 H 7.30 . 1 - 234 45 PHE HE1 H 7.37 . 1 - 235 45 PHE HZ H 7.10 . 1 - 236 46 PRO HA H 4.63 . 1 - 237 46 PRO HB2 H 2.49 . 1 - 238 46 PRO HB3 H 1.97 . 1 - 239 46 PRO HG2 H 2.23 . 1 - 240 46 PRO HG3 H 2.11 . 1 - 241 46 PRO HD2 H 4.11 . 1 - 242 46 PRO HD3 H 3.98 . 1 - 243 47 ASN H H 7.52 . 1 - 244 47 ASN HA H 4.72 . 1 - 245 47 ASN HB2 H 3.29 . 1 - 246 47 ASN HB3 H 2.86 . 1 - 247 47 ASN HD21 H 7.64 . 1 - 248 47 ASN HD22 H 6.80 . 1 - 249 48 GLY H H 8.69 . 1 - 250 48 GLY HA2 H 3.22 . 1 - 251 48 GLY HA3 H 2.16 . 1 - 252 49 THR H H 7.68 . 1 - 253 49 THR HA H 4.18 . 1 - 254 49 THR HB H 4.30 . 1 - 255 49 THR HG2 H 1.23 . 1 - 256 50 GLU H H 8.60 . 1 - 257 50 GLU HA H 4.37 . 1 - 258 50 GLU HB2 H 1.80 . 1 - 259 50 GLU HB3 H 1.71 . 1 - 260 50 GLU HG2 H 2.22 . 1 - 261 50 GLU HG3 H 2.03 . 1 - 262 51 VAL H H 8.89 . 1 - 263 51 VAL HA H 3.90 . 1 - 264 51 VAL HB H 1.54 . 1 - 265 51 VAL HG1 H 0.74 . 1 - 266 51 VAL HG2 H -0.37 . 1 - 267 52 PRO HA H 4.25 . 1 - 268 52 PRO HB2 H 2.30 . 1 - 269 52 PRO HB3 H 1.86 . 1 - 270 52 PRO HG2 H 2.16 . 1 - 271 52 PRO HG3 H 2.03 . 1 - 272 52 PRO HD2 H 4.31 . 1 - 273 52 PRO HD3 H 3.77 . 1 - 274 53 ASN H H 8.89 . 1 - 275 53 ASN HA H 4.51 . 1 - 276 53 ASN HB2 H 3.05 . 1 - 277 53 ASN HB3 H 2.92 . 1 - 278 53 ASN HD21 H 7.66 . 1 - 279 53 ASN HD22 H 6.98 . 1 - 280 54 THR H H 7.92 . 1 - 281 54 THR HA H 4.65 . 1 - 282 54 THR HB H 4.61 . 1 - 283 54 THR HG2 H 1.03 . 1 - 284 55 ARG H H 8.11 . 1 - 285 55 ARG HA H 5.46 . 1 - 286 55 ARG HB2 H 1.85 . 1 - 287 55 ARG HG2 H 1.48 . 1 - 288 55 ARG HD2 H 2.83 . 1 - 289 55 ARG HD3 H 2.74 . 1 - 290 55 ARG HE H 7.05 . 1 - 291 56 SER H H 9.41 . 1 - 292 56 SER HA H 4.77 . 1 - 293 56 SER HB2 H 3.92 . 1 - 294 56 SER HB3 H 3.84 . 1 - 295 57 ARG H H 8.81 . 1 - 296 57 ARG HA H 4.29 . 1 - 297 57 ARG HB2 H 1.73 . 1 - 298 57 ARG HB3 H 1.51 . 1 - 299 57 ARG HG2 H 1.25 . 1 - 300 57 ARG HG3 H 1.02 . 1 - 301 57 ARG HD2 H 2.96 . 1 - 302 57 ARG HE H 6.97 . 1 - 303 58 GLY H H 8.18 . 1 - 304 58 GLY HA2 H 4.03 . 1 - 305 58 GLY HA3 H 3.99 . 1 - 306 59 HIS H H 8.57 . 1 - 307 59 HIS HA H 4.22 . 1 - 308 59 HIS HB2 H 3.10 . 1 - 309 59 HIS HB3 H 3.07 . 1 - 310 59 HIS HD2 H 7.21 . 1 - 311 59 HIS HE1 H 8.53 . 1 - 312 60 HIS H H 7.35 . 1 - 313 60 HIS HA H 4.67 . 1 - 314 60 HIS HB2 H 3.35 . 1 - 315 60 HIS HB3 H 3.12 . 1 - 316 60 HIS HD2 H 7.27 . 1 - 317 60 HIS HE1 H 8.60 . 1 - 318 61 ASN H H 8.85 . 1 - 319 61 ASN HA H 4.75 . 1 - 320 61 ASN HB2 H 2.84 . 1 - 321 61 ASN HB3 H 2.73 . 1 - 322 61 ASN HD21 H 7.65 . 1 - 323 61 ASN HD22 H 7.01 . 1 - 324 62 CYS H H 8.71 . 1 - 325 62 CYS HA H 4.92 . 1 - 326 62 CYS HB2 H 3.25 . 1 - 327 62 CYS HB3 H 2.55 . 1 - 328 63 SER H H 8.55 . 1 - 329 63 SER HA H 4.45 . 1 - 330 63 SER HB2 H 3.87 . 1 - 331 64 GLU H H 8.47 . 1 - 332 64 GLU HA H 4.46 . 1 - 333 64 GLU HB2 H 2.20 . 1 - 334 64 GLU HB3 H 1.99 . 1 - 335 64 GLU HG2 H 2.46 . 1 - 336 65 SER H H 8.27 . 1 - 337 65 SER HA H 4.42 . 1 - 338 65 SER HB2 H 3.93 . 1 - 339 65 SER HB3 H 3.89 . 1 - - stop_ - -save_ - - - ######################## - # Coupling constants # - ######################## - -save_J_values_set_1 - _Saveframe_category coupling_constants - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_cond_1 - _Mol_system_component_name "MHC CLASS II-ASSOCIATED P41 INVARIANT CHAIN FRAGMENT" - - loop_ - _Coupling_constant_ID - _Coupling_constant_code - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_name - _Coupling_constant_value - _Coupling_constant_value_error - - 2 3JHNHA 2 THR H 2 THR HA 8.3 . - 4 3JHNHA 4 CYS H 4 CYS HA 4.9 . - 5 3JHNHA 5 GLN H 5 GLN HA 6.4 . - 6 3JHNHA 6 GLU H 6 GLU HA 5.0 . - 7 3JHNHA 7 GLU H 7 GLU HA 3.8 . - 8 3JHNHA 8 VAL H 8 VAL HA 6.0 . - 9 3JHNHA 9 SER H 9 SER HA 3.8 . - 11 3JHNHA 11 ILE H 11 ILE HA 7.9 . - 13 3JHNHA 13 ALA H 13 ALA HA 5.4 . - 14 3JHNHA 14 VAL H 14 VAL HA 4.9 . - 15 3JHNHA 15 HIS H 15 HIS HA 8.0 . - 19 3JHNHA 19 PHE H 19 PHE HA 6.8 . - 20 3JHNHA 20 ARG H 20 ARG HA 8.2 . - 22 3JHNHA 22 LYS H 22 LYS HA 9.8 . - 23 3JHNHA 23 CYS H 23 CYS HA 10.2 . - 24 3JHNHA 24 ASP H 24 ASP HA 6.8 . - 25 3JHNHA 25 GLU H 25 GLU HA 4.3 . - 26 3JHNHA 26 ASN H 26 ASN HA 9.6 . - 28 3JHNHA 28 ASN H 28 ASN HA 3.8 . - 30 3JHNHA 30 LEU H 30 LEU HA 6.8 . - 33 3JHNHA 33 GLN H 33 GLN HA 9.1 . - 34 3JHNHA 34 CYS H 34 CYS HA 8.1 . - 35 3JHNHA 35 TYR H 35 TYR HA 9.7 . - 37 3JHNHA 37 SER H 37 SER HA 5.8 . - 38 3JHNHA 38 ILE H 38 ILE HA 6.9 . - 40 3JHNHA 40 TYR H 40 TYR HA 9.5 . - 41 3JHNHA 41 CYS H 41 CYS HA 10.8 . - 42 3JHNHA 42 TRP H 42 TRP HA 11.9 . - 43 3JHNHA 43 CYS H 43 CYS HA 9.8 . - 44 3JHNHA 44 VAL H 44 VAL HA 12.2 . - 45 3JHNHA 45 PHE H 45 PHE HA 7.7 . - 49 3JHNHA 49 THR H 49 THR HA 5.0 . - 50 3JHNHA 50 GLU H 50 GLU HA 4.4 . - 51 3JHNHA 51 VAL H 51 VAL HA 8.6 . - 53 3JHNHA 53 ASN H 53 ASN HA 6.8 . - 55 3JHNHA 55 ARG H 55 ARG HA 7.9 . - 57 3JHNHA 57 ARG H 57 ARG HA 6.2 . - 60 3JHNHA 60 HIS H 60 HIS HA 15.6 . - 62 3JHNHA 62 CYS H 62 CYS HA 8.3 . - 63 3JHNHA 63 SER H 63 SER HA 7.7 . - 64 3JHNHA 64 GLU H 64 GLU HA 7.3 . - 65 3JHNHA 65 SER H 65 SER HA 6.5 . - - stop_ - -save_ - diff --git a/train_model/shifts/bmr5617.str.corr b/train_model/shifts/bmr5617.str.corr deleted file mode 100644 index c3bb890..0000000 --- a/train_model/shifts/bmr5617.str.corr +++ /dev/null @@ -1,925 +0,0 @@ -data_5617 - -#Corrected using PDB structure: 2ILNI -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.00 N/A N/A N/A N/A -0.12 -# -#bmr5617.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr5617.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.05 N/A N/A N/A N/A +/-0.12 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.694 N/A N/A N/A N/A 0.694 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.183 N/A N/A N/A N/A 0.425 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -1H chemical shift assignments for the aticarcinogenic Bowman Birk inhibitor -isolated from snail medic seeds (Medicago Scutellata) -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Catalano Maddalena . . - 2 Ragona Laura . . - 3 Molinari Henriette . . - 4 Tava Aldo . . - 5 Zetta Lucia . . - - stop_ - - _BMRB_accession_number 5617 - _BMRB_flat_file_name bmr5617.str - _Entry_type new - _Submission_date 2002-12-05 - _Accession_date 2002-12-09 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 342 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Anticarcinogenic Bowman Birk Inhibitor Isolated from Snail Medic Seeds -(Medicago scutellata): Solution Structure and Analysis of Self-association -Behavior -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code 22515401 - _PubMed_ID 12627949 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Catalano M. . . - 2 Ragona L. . . - 3 Molinari H. . . - 4 Tava A. . . - 5 Zetta L. . . - - stop_ - - _Journal_abbreviation Biochemistry - _Journal_volume 42 - _Journal_issue 10 - _Page_first 2836 - _Page_last 2846 - _Year 2003 - - loop_ - _Keyword - - "Serine protease inhibitor" - "three stranded beta-sheet" - "VIb type turn" - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_MSTI - _Saveframe_category molecular_system - - _Mol_system_name "Bowman-Birk inhibitor from snail medic seeds (Medicago Scutellata) (MSTI)" - _Abbreviation_common MSTI - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - "Bowman-Birk type protease inhibitor, (MSTI)" $MSTI - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'all disulfide bound' - - loop_ - _Biological_function - - "protease inhibitor" - - stop_ - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1MVZ . . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_MSTI - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "Bowman Birk inhibitor" - _Name_variant . - _Abbreviation_common MSTI - _Mol_thiol_state 'all disulfide bound' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 62 - _Mol_residue_sequence -; -TKSTTTACCDFCPCTRSIPP -QCQCTDVREKCHSACKSCLC -TRSFPPQCRCYDITDFCYPS -CS -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 THR 2 LYS 3 SER 4 THR 5 THR - 6 THR 7 ALA 8 CYS 9 CYS 10 ASP - 11 PHE 12 CYS 13 PRO 14 CYS 15 THR - 16 ARG 17 SER 18 ILE 19 PRO 20 PRO - 21 GLN 22 CYS 23 GLN 24 CYS 25 THR - 26 ASP 27 VAL 28 ARG 29 GLU 30 LYS - 31 CYS 32 HIS 33 SER 34 ALA 35 CYS - 36 LYS 37 SER 38 CYS 39 LEU 40 CYS - 41 THR 42 ARG 43 SER 44 PHE 45 PRO - 46 PRO 47 GLN 48 CYS 49 ARG 50 CYS - 51 TYR 52 ASP 53 ILE 54 THR 55 ASP - 56 PHE 57 CYS 58 TYR 59 PRO 60 SER - 61 CYS 62 SER - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-04-29 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1MVZ "A Chain A, Nmr Solution Structure Of ABowman Birk Inhibitor Isolated From Snail Medic Seeds(Medicago Scutellata)" 100.00 62 100 100 6e-36 - SWISS-PROT P80321 "IBB_MEDSC Bowman-Birk type proteinaseinhibitor (MSTI)" 100.00 62 100 100 6e-36 - - stop_ - -save_ - - - ######################################## - # Molecular bond linkage definitions # - ######################################## - -save_crosslink_bonds - _Saveframe_category crosslink_bonds - - - loop_ - _Bond_order - _Bond_type - _Atom_one_mol_system_component_name - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_atom_name - _Atom_two_mol_system_component_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_atom_name - - single disulfide "Bowman-Birk type protease inhibitor, (MSTI)" 8 CYS SG "Bowman-Birk type protease inhibitor, (MSTI)" 61 CYS SG - single disulfide "Bowman-Birk type protease inhibitor, (MSTI)" 9 CYS SG "Bowman-Birk type protease inhibitor, (MSTI)" 24 CYS SG - single disulfide "Bowman-Birk type protease inhibitor, (MSTI)" 12 CYS SG "Bowman-Birk type protease inhibitor, (MSTI)" 57 CYS SG - single disulfide "Bowman-Birk type protease inhibitor, (MSTI)" 14 CYS SG "Bowman-Birk type protease inhibitor, (MSTI)" 22 CYS SG - single disulfide "Bowman-Birk type protease inhibitor, (MSTI)" 31 CYS SG "Bowman-Birk type protease inhibitor, (MSTI)" 38 CYS SG - single disulfide "Bowman-Birk type protease inhibitor, (MSTI)" 35 CYS SG "Bowman-Birk type protease inhibitor, (MSTI)" 50 CYS SG - single disulfide "Bowman-Birk type protease inhibitor, (MSTI)" 40 CYS SG "Bowman-Birk type protease inhibitor, (MSTI)" 48 CYS SG - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $MSTI "Medicago scutellata" 36901 Eukaryota Viridiplantae Medicago scutellata - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $MSTI 'purified from the natural source' . . . . . - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $MSTI 1 mM . - "phosphate buffer" 20 mM . - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_XWINNMR - _Saveframe_category software - - _Name XWINNMR - _Version 2.6 - - loop_ - _Task - - collection - - stop_ - - _Details BRUKER - -save_ - - -save_XEASY - _Saveframe_category software - - _Name XEASY - _Version 1.3.13 - - loop_ - _Task - - "data analysis" - - stop_ - - _Details Bartels - -save_ - - -save_DYANA - _Saveframe_category software - - _Name DYANA - _Version 1.5 - - loop_ - _Task - - "structure solution" - - stop_ - - _Details Guntert - -save_ - - -save_DISCOVER - _Saveframe_category software - - _Name DISCOVER - _Version 98 - - loop_ - _Task - - refinement - - stop_ - - _Details MSI - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model AVANCE - _Field_strength 800 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -2D TOCSY -2D NOESY -DQF-COSY -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_cond_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 5.6 0.2 n/a - temperature 300 1 K - 'ionic strength' 20 . mM - pressure 1 . atm - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - TSP H 1 "methyl protons" ppm 0.00 internal direct cylindrical internal parallel 1.0 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_set_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_cond_1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name "Bowman-Birk type protease inhibitor, (MSTI)" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 THR HA H 4.15 0.0000 1 - 2 1 THR HB H 3.88 0.0000 1 - 3 1 THR HG2 H 1.32 0.0000 1 - 4 3 SER H H 8.58 0.0000 1 - 5 3 SER HA H 4.56 0.0000 1 - 6 3 SER HB2 H 3.92 0.0000 2 - 7 3 SER HB3 H 3.88 0.0000 2 - 8 4 THR H H 8.38 0.0000 1 - 9 4 THR HA H 4.46 0.0000 1 - 10 4 THR HB H 4.32 0.0000 1 - 11 4 THR HG2 H 1.24 0.0000 1 - 12 5 THR H H 8.23 0.0000 1 - 13 5 THR HA H 4.50 0.0000 1 - 14 5 THR HB H 4.30 0.0000 1 - 15 5 THR HG2 H 1.21 0.0000 1 - 16 6 THR H H 8.07 0.0000 1 - 17 6 THR HA H 4.29 0.0000 1 - 18 6 THR HB H 4.25 0.0000 1 - 19 6 THR HG2 H 1.21 0.0000 1 - 20 7 ALA H H 8.04 0.0000 1 - 21 7 ALA HA H 4.01 0.0000 1 - 22 7 ALA HB H 0.50 0.0000 1 - 23 8 CYS H H 7.23 0.0000 1 - 24 8 CYS HA H 5.12 0.0000 1 - 25 8 CYS HB2 H 2.98 0.0000 2 - 26 8 CYS HB3 H 2.93 0.0000 2 - 27 9 CYS H H 9.20 0.0000 1 - 28 9 CYS HA H 4.67 0.0000 1 - 29 9 CYS HB2 H 3.09 0.0000 2 - 30 9 CYS HB3 H 2.85 0.0000 2 - 31 10 ASP H H 11.53 0.0000 1 - 32 10 ASP HA H 4.93 0.0000 1 - 33 10 ASP HB2 H 2.60 0.0000 2 - 34 10 ASP HB3 H 2.21 0.0000 2 - 35 11 PHE H H 9.31 0.0000 1 - 36 11 PHE HA H 4.67 0.0000 1 - 37 11 PHE HB2 H 3.07 0.0000 2 - 38 11 PHE HB3 H 3.00 0.0000 2 - 39 11 PHE HD1 H 7.37 0.0000 1 - 40 11 PHE HD2 H 7.37 0.0000 1 - 41 11 PHE HE1 H 7.35 0.0000 1 - 42 11 PHE HE2 H 7.35 0.0000 1 - 43 12 CYS H H 8.56 0.0000 1 - 44 12 CYS HA H 6.01 0.0000 1 - 45 12 CYS HB2 H 3.44 0.0000 2 - 46 12 CYS HB3 H 3.11 0.0000 2 - 47 13 PRO HA H 4.37 0.0000 1 - 48 13 PRO HB2 H 2.16 0.0000 1 - 49 13 PRO HB3 H 2.16 0.0000 1 - 50 13 PRO HG2 H 1.93 0.0000 1 - 51 13 PRO HG3 H 1.93 0.0000 1 - 52 13 PRO HD2 H 3.22 0.0000 1 - 53 13 PRO HD3 H 3.22 0.0000 1 - 54 14 CYS H H 8.27 0.0000 1 - 55 14 CYS HA H 5.72 0.0000 1 - 56 14 CYS HB2 H 2.97 0.0000 2 - 57 14 CYS HB3 H 2.86 0.0000 2 - 58 15 THR H H 8.78 0.0000 1 - 59 15 THR HA H 4.42 0.0000 1 - 60 15 THR HB H 4.56 0.0000 1 - 61 15 THR HG2 H 1.40 0.0000 1 - 62 16 ARG H H 8.61 0.0000 1 - 63 16 ARG HA H 4.51 0.0000 1 - 64 16 ARG HB2 H 2.09 0.0000 2 - 65 16 ARG HB3 H 2.07 0.0000 2 - 66 16 ARG HG2 H 1.73 0.0000 2 - 67 16 ARG HG3 H 1.66 0.0000 2 - 68 16 ARG HD2 H 3.23 0.0000 1 - 69 16 ARG HD3 H 3.23 0.0000 1 - 70 17 SER H H 7.30 0.0000 1 - 71 17 SER HA H 4.39 0.0000 1 - 72 17 SER HB2 H 3.89 0.0000 2 - 73 17 SER HB3 H 3.76 0.0000 2 - 74 18 ILE H H 8.26 0.0000 1 - 75 18 ILE HA H 4.28 0.0000 1 - 76 18 ILE HB H 1.79 0.0000 1 - 77 18 ILE HG2 H 1.06 0.0000 1 - 78 18 ILE HG12 H 1.46 0.0000 2 - 79 18 ILE HG13 H 1.19 0.0000 2 - 80 18 ILE HD1 H 0.86 0.0000 1 - 81 19 PRO HA H 5.11 0.0000 1 - 82 19 PRO HB2 H 2.60 0.0000 2 - 83 19 PRO HB3 H 2.08 0.0000 2 - 84 19 PRO HG2 H 2.00 0.0000 2 - 85 19 PRO HG3 H 1.92 0.0000 2 - 86 19 PRO HD2 H 3.59 0.0000 1 - 87 19 PRO HD3 H 3.59 0.0000 1 - 88 20 PRO HA H 4.17 0.0000 1 - 89 20 PRO HB2 H 2.37 0.0000 2 - 90 20 PRO HB3 H 2.09 0.0000 2 - 91 20 PRO HG2 H 1.88 0.0000 1 - 92 20 PRO HG3 H 1.88 0.0000 1 - 93 20 PRO HD2 H 3.81 0.0000 2 - 94 20 PRO HD3 H 3.79 0.0000 2 - 95 21 GLN H H 7.50 0.0000 1 - 96 21 GLN HA H 4.59 0.0000 1 - 97 21 GLN HB2 H 2.26 0.0000 2 - 98 21 GLN HB3 H 2.16 0.0000 2 - 99 21 GLN HG2 H 1.80 0.0000 1 - 100 21 GLN HG3 H 1.80 0.0000 1 - 101 21 GLN HE21 H 7.52 0.0000 2 - 102 21 GLN HE22 H 6.83 0.0000 2 - 103 22 CYS H H 9.55 0.0000 1 - 104 22 CYS HA H 5.55 0.0000 1 - 105 22 CYS HB2 H 2.60 0.0000 2 - 106 22 CYS HB3 H 2.44 0.0000 2 - 107 23 GLN H H 7.74 0.0000 1 - 108 23 GLN HA H 4.77 0.0000 1 - 109 23 GLN HB2 H 2.34 0.0000 2 - 110 23 GLN HB3 H 2.13 0.0000 2 - 111 23 GLN HG2 H 2.00 0.0000 2 - 112 23 GLN HG3 H 1.79 0.0000 2 - 113 23 GLN HE21 H 7.24 0.0000 2 - 114 23 GLN HE22 H 6.84 0.0000 2 - 115 24 CYS H H 9.29 0.0000 1 - 116 24 CYS HA H 5.44 0.0000 1 - 117 24 CYS HB2 H 3.24 0.0000 2 - 118 24 CYS HB3 H 3.19 0.0000 2 - 119 25 THR H H 9.18 0.0000 1 - 120 25 THR HA H 4.34 0.0000 1 - 121 25 THR HB H 4.49 0.0000 1 - 122 25 THR HG2 H 1.05 0.0000 1 - 123 26 ASP H H 7.66 0.0000 1 - 124 26 ASP HA H 4.42 0.0000 1 - 125 26 ASP HB2 H 2.77 0.0000 2 - 126 26 ASP HB3 H 2.63 0.0000 2 - 127 27 VAL H H 8.61 0.0000 1 - 128 27 VAL HA H 4.82 0.0000 1 - 129 27 VAL HB H 1.96 0.0000 1 - 130 27 VAL HG1 H 0.99 0.0000 2 - 131 27 VAL HG2 H 0.86 0.0000 2 - 132 28 ARG H H 8.50 0.0000 1 - 133 28 ARG HA H 4.95 0.0000 1 - 134 28 ARG HB2 H 2.17 0.0000 2 - 135 28 ARG HB3 H 2.00 0.0000 2 - 136 28 ARG HG2 H 1.71 0.0000 2 - 137 28 ARG HG3 H 1.62 0.0000 2 - 138 28 ARG HD2 H 3.37 0.0000 2 - 139 28 ARG HD3 H 3.32 0.0000 2 - 140 28 ARG HH11 H 7.28 0.0000 1 - 141 28 ARG HH12 H 7.28 0.0000 1 - 142 28 ARG HH21 H 7.34 0.0000 1 - 143 28 ARG HH22 H 7.34 0.0000 1 - 144 29 GLU H H 9.09 0.0000 1 - 145 29 GLU HA H 4.42 0.0000 1 - 146 29 GLU HB2 H 2.10 0.0000 2 - 147 29 GLU HB3 H 2.00 0.0000 2 - 148 29 GLU HG2 H 2.37 0.0000 2 - 149 29 GLU HG3 H 2.29 0.0000 2 - 150 30 LYS H H 7.28 0.0000 1 - 151 30 LYS HA H 4.57 0.0000 1 - 152 30 LYS HB2 H 1.90 0.0000 2 - 153 30 LYS HB3 H 1.75 0.0000 2 - 154 30 LYS HG2 H 1.30 0.0000 2 - 155 30 LYS HG3 H 1.17 0.0000 2 - 156 30 LYS HD2 H 1.66 0.0000 1 - 157 30 LYS HD3 H 1.66 0.0000 1 - 158 30 LYS HE2 H 2.98 0.0000 1 - 159 30 LYS HE3 H 2.98 0.0000 1 - 160 31 CYS H H 8.69 0.0000 1 - 161 31 CYS HA H 4.64 0.0000 1 - 162 31 CYS HB2 H 3.34 0.0000 2 - 163 31 CYS HB3 H 2.84 0.0000 2 - 164 32 HIS H H 8.29 0.0000 1 - 165 32 HIS HA H 4.57 0.0000 1 - 166 32 HIS HB2 H 3.43 0.0000 2 - 167 32 HIS HB3 H 3.31 0.0000 2 - 168 32 HIS HD2 H 7.19 0.0000 1 - 169 32 HIS HE1 H 7.45 0.0000 1 - 170 33 SER H H 8.49 0.0000 1 - 171 33 SER HA H 4.12 0.0000 1 - 172 33 SER HB2 H 4.01 0.0000 2 - 173 33 SER HB3 H 3.91 0.0000 2 - 174 34 ALA H H 9.00 0.0000 1 - 175 34 ALA HA H 4.68 0.0000 1 - 176 34 ALA HB H 1.45 0.0000 1 - 177 35 CYS H H 7.29 0.0000 1 - 178 35 CYS HA H 4.37 0.0000 1 - 179 35 CYS HB2 H 3.04 0.0000 1 - 180 35 CYS HB3 H 3.04 0.0000 1 - 181 36 LYS H H 11.54 0.0000 1 - 182 36 LYS HA H 4.40 0.0000 1 - 183 36 LYS HB2 H 2.07 0.0000 2 - 184 36 LYS HB3 H 1.92 0.0000 2 - 185 36 LYS HG2 H 1.63 0.0000 2 - 186 36 LYS HG3 H 1.50 0.0000 2 - 187 36 LYS HD2 H 1.74 0.0000 1 - 188 36 LYS HD3 H 1.74 0.0000 1 - 189 36 LYS HE2 H 3.07 0.0000 1 - 190 36 LYS HE3 H 3.07 0.0000 1 - 191 37 SER H H 9.39 0.0000 1 - 192 37 SER HA H 4.62 0.0000 1 - 193 37 SER HB2 H 3.91 0.0000 2 - 194 37 SER HB3 H 3.71 0.0000 2 - 195 38 CYS H H 8.69 0.0000 1 - 196 38 CYS HA H 5.33 0.0000 1 - 197 38 CYS HB2 H 3.13 0.0000 2 - 198 38 CYS HB3 H 2.68 0.0000 2 - 199 39 LEU H H 8.91 0.0000 1 - 200 39 LEU HA H 4.92 0.0000 1 - 201 39 LEU HB2 H 1.78 0.0000 2 - 202 39 LEU HB3 H 1.73 0.0000 2 - 203 39 LEU HG H 1.53 0.0000 1 - 204 39 LEU HD1 H 0.79 0.0000 2 - 205 39 LEU HD2 H 0.66 0.0000 2 - 206 40 CYS H H 8.97 0.0000 1 - 207 40 CYS HA H 5.87 0.0000 1 - 208 40 CYS HB2 H 3.08 0.0000 2 - 209 40 CYS HB3 H 2.90 0.0000 2 - 210 41 THR H H 8.70 0.0000 1 - 211 41 THR HA H 4.41 0.0000 1 - 212 41 THR HB H 4.52 0.0000 1 - 213 41 THR HG2 H 1.40 0.0000 1 - 214 42 ARG H H 8.60 0.0000 1 - 215 42 ARG HA H 4.45 0.0000 1 - 216 42 ARG HB2 H 2.08 0.0000 2 - 217 42 ARG HB3 H 2.04 0.0000 2 - 218 42 ARG HG2 H 1.71 0.0000 2 - 219 42 ARG HG3 H 1.63 0.0000 2 - 220 42 ARG HD2 H 3.23 0.0000 1 - 221 42 ARG HD3 H 3.23 0.0000 1 - 222 43 SER H H 7.29 0.0000 1 - 223 43 SER HA H 4.38 0.0000 1 - 224 43 SER HB2 H 3.88 0.0000 2 - 225 43 SER HB3 H 3.75 0.0000 2 - 226 44 PHE H H 8.47 0.0000 1 - 227 44 PHE HA H 4.69 0.0000 1 - 228 44 PHE HB2 H 3.04 0.0000 2 - 229 44 PHE HB3 H 2.94 0.0000 2 - 230 44 PHE HD1 H 7.29 0.0000 1 - 231 44 PHE HD2 H 7.29 0.0000 1 - 232 44 PHE HE1 H 7.39 0.0000 1 - 233 44 PHE HE2 H 7.39 0.0000 1 - 234 45 PRO HA H 4.38 0.0000 1 - 235 45 PRO HB2 H 2.18 0.0000 2 - 236 45 PRO HB3 H 1.82 0.0000 2 - 237 45 PRO HG2 H 1.75 0.0000 1 - 238 45 PRO HG3 H 1.75 0.0000 1 - 239 45 PRO HD2 H 3.49 0.0000 2 - 240 45 PRO HD3 H 3.41 0.0000 2 - 241 46 PRO HA H 4.16 0.0000 1 - 242 46 PRO HB2 H 2.36 0.0000 2 - 243 46 PRO HB3 H 2.27 0.0000 2 - 244 46 PRO HG2 H 2.12 0.0000 2 - 245 46 PRO HG3 H 2.01 0.0000 2 - 246 46 PRO HD2 H 3.71 0.0000 2 - 247 46 PRO HD3 H 3.59 0.0000 2 - 248 47 GLN H H 7.47 0.0000 1 - 249 47 GLN HA H 4.37 0.0000 1 - 250 47 GLN HB2 H 2.19 0.0000 2 - 251 47 GLN HB3 H 2.10 0.0000 2 - 252 47 GLN HG2 H 1.72 0.0000 1 - 253 47 GLN HG3 H 1.72 0.0000 1 - 254 47 GLN HE21 H 6.81 0.0000 2 - 255 47 GLN HE22 H 7.45 0.0000 2 - 256 48 CYS H H 9.59 0.0000 1 - 257 48 CYS HA H 5.53 0.0000 1 - 258 48 CYS HB2 H 2.94 0.0000 2 - 259 48 CYS HB3 H 2.52 0.0000 2 - 260 49 ARG H H 8.59 0.0000 1 - 261 49 ARG HA H 4.70 0.0000 1 - 262 49 ARG HB2 H 1.72 0.0000 2 - 263 49 ARG HB3 H 1.39 0.0000 2 - 264 49 ARG HG2 H 1.14 0.0000 1 - 265 49 ARG HG3 H 1.14 0.0000 1 - 266 49 ARG HD2 H 2.85 0.0000 2 - 267 49 ARG HD3 H 2.63 0.0000 2 - 268 49 ARG HH11 H 6.83 0.0000 1 - 269 49 ARG HH12 H 6.83 0.0000 1 - 270 49 ARG HH21 H 7.25 0.0000 1 - 271 49 ARG HH22 H 7.25 0.0000 1 - 272 50 CYS H H 9.86 0.0000 1 - 273 50 CYS HA H 5.24 0.0000 1 - 274 50 CYS HB2 H 3.19 0.0000 2 - 275 50 CYS HB3 H 2.84 0.0000 2 - 276 51 TYR H H 9.70 0.0000 1 - 277 51 TYR HA H 4.50 0.0000 1 - 278 51 TYR HB2 H 3.43 0.0000 2 - 279 51 TYR HB3 H 2.71 0.0000 2 - 280 51 TYR HD1 H 7.25 0.0000 1 - 281 51 TYR HD2 H 7.25 0.0000 1 - 282 51 TYR HE1 H 6.82 0.0000 1 - 283 51 TYR HE2 H 6.82 0.0000 1 - 284 52 ASP H H 7.50 0.0000 1 - 285 52 ASP HA H 4.42 0.0000 1 - 286 52 ASP HB2 H 2.73 0.0000 1 - 287 52 ASP HB3 H 2.73 0.0000 1 - 288 53 ILE H H 8.60 0.0000 1 - 289 53 ILE HA H 5.01 0.0000 1 - 290 53 ILE HB H 1.86 0.0000 1 - 291 53 ILE HG2 H 0.95 0.0000 1 - 292 53 ILE HG12 H 1.63 0.0000 2 - 293 53 ILE HG13 H 1.27 0.0000 2 - 294 53 ILE HD1 H 0.83 0.0000 1 - 295 54 THR H H 8.98 0.0000 1 - 296 54 THR HA H 4.78 0.0000 1 - 297 54 THR HB H 3.79 0.0000 1 - 298 54 THR HG2 H 0.97 0.0000 1 - 299 55 ASP H H 8.39 0.0000 1 - 300 55 ASP HA H 4.97 0.0000 1 - 301 55 ASP HB2 H 3.04 0.0000 2 - 302 55 ASP HB3 H 2.62 0.0000 2 - 303 56 PHE H H 6.84 0.0000 1 - 304 56 PHE HA H 4.70 0.0000 1 - 305 56 PHE HB2 H 3.00 0.0000 2 - 306 56 PHE HB3 H 2.87 0.0000 2 - 307 56 PHE HD1 H 6.97 0.0000 1 - 308 56 PHE HD2 H 6.97 0.0000 1 - 309 56 PHE HE1 H 6.68 0.0000 1 - 310 56 PHE HE2 H 6.68 0.0000 1 - 311 56 PHE HZ H 7.07 0.0000 1 - 312 57 CYS H H 8.65 0.0000 1 - 313 57 CYS HA H 4.73 0.0000 1 - 314 57 CYS HB2 H 3.08 0.0000 2 - 315 57 CYS HB3 H 2.72 0.0000 2 - 316 58 TYR H H 8.74 0.0000 1 - 317 58 TYR HA H 4.44 0.0000 1 - 318 58 TYR HB2 H 3.01 0.0000 2 - 319 58 TYR HB3 H 2.16 0.0000 2 - 320 58 TYR HD1 H 6.99 0.0000 1 - 321 58 TYR HD2 H 6.99 0.0000 1 - 322 58 TYR HE1 H 6.73 0.0000 1 - 323 58 TYR HE2 H 6.73 0.0000 1 - 324 59 PRO HA H 4.56 0.0000 1 - 325 59 PRO HB2 H 2.42 0.0000 2 - 326 59 PRO HB3 H 2.10 0.0000 2 - 327 59 PRO HG2 H 2.00 0.0000 1 - 328 59 PRO HG3 H 2.00 0.0000 1 - 329 59 PRO HD2 H 3.94 0.0000 1 - 330 59 PRO HD3 H 3.94 0.0000 1 - 331 60 SER H H 8.29 0.0000 1 - 332 60 SER HA H 4.68 0.0000 1 - 333 60 SER HB2 H 4.06 0.0000 2 - 334 60 SER HB3 H 4.03 0.0000 2 - 335 61 CYS H H 8.19 0.0000 1 - 336 61 CYS HA H 4.56 0.0000 1 - 337 61 CYS HB2 H 3.28 0.0000 2 - 338 61 CYS HB3 H 3.21 0.0000 2 - 339 62 SER H H 8.47 0.0000 1 - 340 62 SER HA H 4.28 0.0000 1 - 341 62 SER HB2 H 3.85 0.0000 2 - 342 62 SER HB3 H 3.80 0.0000 2 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr5729.str.corr b/train_model/shifts/bmr5729.str.corr deleted file mode 100644 index 8314a20..0000000 --- a/train_model/shifts/bmr5729.str.corr +++ /dev/null @@ -1,1218 +0,0 @@ -data_5729 - -#Corrected using PDB structure: 2SEMA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 25 R HA 3.25 4.21 -# 50 I HA 6.14 5.40 -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -# 46 N N 113.62 124.89 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#0.03 -0.13 -0.26 0.63 -1.08 -0.03 -# -#bmr5729.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr5729.str file): -#HA CA CB CO N HN -#N/A -0.20 -0.20 +0.63 -1.08 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.04 +/-0.19 +/-0.23 +/-0.24 +/-0.53 +/-0.08 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.876 0.969 0.992 0.677 0.833 0.711 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.139 0.698 0.821 0.871 1.884 0.280 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Solution Structure, Dynamics and Thermodynamics of the Native State Ensemble of -the Sem-5 C-terminal SH3 Domain -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Chu Josephine Y. . - 2 Volk David E. . - 3 Luxon Bruce A. . - 4 Gorenstein David G. . - 5 Hilser Vincent . . - - stop_ - - _BMRB_accession_number 5729 - _BMRB_flat_file_name bmr5729.str - _Entry_type new - _Submission_date 2003-03-10 - _Accession_date 2003-03-11 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 387 - '15N chemical shifts' 68 - '13C chemical shifts' 293 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Solution Structure, Dynamics, and Thermodynamics of the Native State Ensemble -of the Sem-5 C-terminal SH3 Domain -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code 22627427 - _PubMed_ID 12741814 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Ferreon Josephine C. . - 2 Volk David E. . - 3 Luxon Bruce A. . - 4 Gorenstein David G. . - 5 Hilser Vincent J. . - - stop_ - - _Journal_abbreviation Biochemistry - _Journal_volume 42 - _Journal_issue 19 - _Page_first 5582 - _Page_last 5591 - _Year 2003 - - loop_ - _Keyword - - "C-terminal SH3 Domain of SEM-5 from C. elegans" - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_SH3_Domain - _Saveframe_category molecular_system - - _Mol_system_name "C-terminal SH3 domain of SEM-5 from C. elegans" - _Abbreviation_common "SH3 Domain" - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - "SH3 subunit 1, monomer" $SH3_Domain - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic 'no' - _System_thiol_state 'not present' - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1KFZ ? "Ensemble of structures" - PDB 1K76 ? "Average structure" - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_SH3_Domain - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "SH3 Domain" - _Name_variant . - _Abbreviation_common "SH3 Domain" - _Mol_thiol_state 'not present' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 62 - _Mol_residue_sequence -; -HMETKFVEALFDFNPQESGE -LAFKRGDVITLINKDDPNWW -EGQLNNRRGIFPSNYVAPYN -SN -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 HIS 2 MET 3 GLU 4 THR 5 LYS - 6 PHE 7 VAL 8 GLU 9 ALA 10 LEU - 11 PHE 12 ASP 13 PHE 14 ASN 15 PRO - 16 GLN 17 GLU 18 SER 19 GLY 20 GLU - 21 LEU 22 ALA 23 PHE 24 LYS 25 ARG - 26 GLY 27 ASP 28 VAL 29 ILE 30 THR - 31 LEU 32 ILE 33 ASN 34 LYS 35 ASP - 36 ASP 37 PRO 38 ASN 39 TRP 40 TRP - 41 GLU 42 GLY 43 GLN 44 LEU 45 ASN - 46 ASN 47 ARG 48 ARG 49 GLY 50 ILE - 51 PHE 52 PRO 53 SER 54 ASN 55 TYR - 56 VAL 57 ALA 58 PRO 59 TYR 60 ASN - 61 SER 62 ASN - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-05-06 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1K76 "A Chain A, Solution Structure Of TheC-Terminal Sem-5 Sh3 Domain (Minimized AverageStructure)" 100.00 62 98 100 3e-31 - PDB 1KFZ "A Chain A, Solution Structure Of C-TerminalSem-5 Sh3 Domain (Ensemble Of 16 Structures)" 100.00 62 98 100 3e-31 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $SH3_Domain 6239 "C. elegans" Eukaryota Metazoa Caenorhabditis elegans - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $SH3_Domain 'recombinant technology' . . . . . - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $SH3_Domain 2.0 mM "[U-95% 13C; U-95% 15N]" - - stop_ - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model UnityPlus - _Field_strength 400 - -save_ - - -save_NMR_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model UnityPlus - _Field_strength 750 - -save_ - - -####################### -# Sample conditions # -####################### - -save_Ex-cond_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 4.8 0.2 n/a - temperature 298 1 K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 - DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 - DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_shift_set_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $Ex-cond_1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name "SH3 subunit 1, monomer" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 HIS HD2 H 7.27 0.02 1 - 2 1 HIS HE1 H 7.33 0.02 1 - 3 1 HIS HE2 H 8.50 0.02 1 - 4 1 HIS CB C 29.40 0.3 1 - 5 1 HIS CD2 C 120.90 0.3 1 - 6 1 HIS CE1 C 137.40 0.3 1 - 7 2 MET HA H 4.43 0.02 1 - 8 2 MET HB2 H 1.96 0.02 1 - 9 2 MET HB3 H 1.96 0.02 1 - 10 2 MET HG2 H 2.48 0.02 1 - 11 2 MET HG3 H 2.48 0.02 1 - 12 2 MET HE H 2.04 0.02 1 - 13 2 MET CA C 55.70 0.3 1 - 14 2 MET CB C 33.40 0.3 1 - 15 2 MET CG C 31.80 0.3 1 - 16 2 MET CE C 16.80 0.3 1 - 17 3 GLU H H 8.69 0.02 1 - 18 3 GLU HA H 4.38 0.02 1 - 19 3 GLU HB2 H 1.91 0.02 1 - 20 3 GLU HB3 H 1.91 0.02 1 - 21 3 GLU HG2 H 2.27 0.02 1 - 22 3 GLU HG3 H 2.27 0.02 1 - 23 3 GLU C C 176.23 0.3 1 - 24 3 GLU CA C 56.10 0.3 1 - 25 3 GLU CB C 30.30 0.3 1 - 26 3 GLU CG C 35.80 0.3 1 - 27 3 GLU N N 123.82 0.2 1 - 28 4 THR H H 8.21 0.02 1 - 29 4 THR HA H 4.18 0.02 1 - 30 4 THR HB H 3.94 0.02 1 - 31 4 THR HG2 H 0.99 0.02 1 - 32 4 THR C C 173.63 0.3 1 - 33 4 THR CA C 62.20 0.3 1 - 34 4 THR CB C 69.70 0.3 1 - 35 4 THR CG2 C 22.40 0.3 1 - 36 4 THR N N 118.02 0.2 1 - 37 5 LYS H H 8.44 0.02 1 - 38 5 LYS HA H 4.34 0.02 1 - 39 5 LYS HB2 H 1.54 0.02 1 - 40 5 LYS HB3 H 1.54 0.02 1 - 41 5 LYS HG2 H 1.17 0.02 2 - 42 5 LYS HG3 H 1.13 0.02 2 - 43 5 LYS HD2 H 1.51 0.02 1 - 44 5 LYS HD3 H 1.51 0.02 1 - 45 5 LYS HE2 H 2.84 0.02 1 - 46 5 LYS HE3 H 2.84 0.02 1 - 47 5 LYS C C 174.53 0.3 1 - 48 5 LYS CA C 55.60 0.3 1 - 49 5 LYS CB C 34.20 0.3 1 - 50 5 LYS CG C 24.60 0.3 1 - 51 5 LYS CD C 28.60 0.3 1 - 52 5 LYS CE C 42.10 0.3 1 - 53 5 LYS N N 125.02 0.2 1 - 54 6 PHE H H 8.48 0.02 1 - 55 6 PHE HA H 5.63 0.02 1 - 56 6 PHE HB2 H 3.02 0.02 1 - 57 6 PHE HB3 H 3.02 0.02 1 - 58 6 PHE HD1 H 7.18 0.02 1 - 59 6 PHE HD2 H 7.18 0.02 1 - 60 6 PHE HE1 H 7.36 0.02 1 - 61 6 PHE HE2 H 7.36 0.02 1 - 62 6 PHE HZ H 7.25 0.02 1 - 63 6 PHE C C 175.93 0.3 1 - 64 6 PHE CA C 56.10 0.3 1 - 65 6 PHE CB C 43.00 0.3 1 - 66 6 PHE CD1 C 131.80 0.3 1 - 67 6 PHE CD2 C 131.80 0.3 1 - 68 6 PHE CE1 C 131.60 0.3 1 - 69 6 PHE CE2 C 131.60 0.3 1 - 70 6 PHE CZ C 129.60 0.3 1 - 71 6 PHE N N 117.52 0.2 1 - 72 7 VAL H H 9.18 0.02 1 - 73 7 VAL HA H 5.06 0.02 1 - 74 7 VAL HB H 2.09 0.02 1 - 75 7 VAL HG2 H 0.76 0.02 1 - 76 7 VAL HG1 H 1.01 0.02 1 - 77 7 VAL C C 172.93 0.3 1 - 78 7 VAL CA C 58.60 0.3 1 - 79 7 VAL CB C 35.60 0.3 1 - 80 7 VAL CG2 C 19.10 0.3 1 - 81 7 VAL CG1 C 23.30 0.3 1 - 82 7 VAL N N 113.32 0.2 1 - 83 8 GLU H H 9.63 0.02 1 - 84 8 GLU HA H 5.23 0.02 1 - 85 8 GLU HB2 H 1.44 0.02 1 - 86 8 GLU HB3 H 1.44 0.02 1 - 87 8 GLU HG2 H 1.92 0.02 1 - 88 8 GLU HG3 H 1.92 0.02 1 - 89 8 GLU C C 175.23 0.3 1 - 90 8 GLU CA C 52.80 0.3 1 - 91 8 GLU CB C 32.20 0.3 1 - 92 8 GLU CG C 33.40 0.3 1 - 93 8 GLU N N 121.62 0.2 1 - 94 9 ALA H H 8.62 0.02 1 - 95 9 ALA HA H 4.14 0.02 1 - 96 9 ALA HB H 1.29 0.02 1 - 97 9 ALA C C 179.23 0.3 1 - 98 9 ALA CA C 52.80 0.3 1 - 99 9 ALA CB C 21.40 0.3 1 - 100 9 ALA N N 127.42 0.2 1 - 101 10 LEU H H 9.47 0.02 1 - 102 10 LEU HA H 3.94 0.02 1 - 103 10 LEU HB2 H 0.91 0.02 2 - 104 10 LEU HB3 H 0.55 0.02 2 - 105 10 LEU HG H 1.27 0.02 1 - 106 10 LEU HD1 H 0.60 0.02 1 - 107 10 LEU HD2 H 0.60 0.02 1 - 108 10 LEU C C 175.23 0.3 1 - 109 10 LEU CA C 55.30 0.3 1 - 110 10 LEU CB C 43.10 0.3 1 - 111 10 LEU CG C 26.70 0.3 1 - 112 10 LEU CD1 C 25.50 0.3 2 - 113 10 LEU CD2 C 21.80 0.3 2 - 114 10 LEU N N 125.82 0.2 1 - 115 11 PHE H H 7.13 0.02 1 - 116 11 PHE HA H 4.81 0.02 1 - 117 11 PHE HB2 H 3.26 0.02 2 - 118 11 PHE HB3 H 2.33 0.02 2 - 119 11 PHE HD1 H 6.79 0.02 1 - 120 11 PHE HD2 H 6.79 0.02 1 - 121 11 PHE HE1 H 7.10 0.02 1 - 122 11 PHE HE2 H 7.10 0.02 1 - 123 11 PHE HZ H 7.10 0.02 1 - 124 11 PHE C C 173.93 0.3 1 - 125 11 PHE CA C 54.10 0.3 1 - 126 11 PHE CB C 43.70 0.3 1 - 127 11 PHE CD1 C 132.30 0.3 1 - 128 11 PHE CD2 C 132.30 0.3 1 - 129 11 PHE CE1 C 129.60 0.3 4 - 130 11 PHE CE2 C 129.60 0.3 4 - 131 11 PHE CZ C 130.70 0.3 4 - 132 11 PHE N N 113.12 0.2 1 - 133 12 ASP H H 8.51 0.02 1 - 134 12 ASP HA H 4.69 0.02 1 - 135 12 ASP HB2 H 2.69 0.02 1 - 136 12 ASP HB3 H 2.69 0.02 1 - 137 12 ASP C C 175.63 0.3 1 - 138 12 ASP CA C 54.90 0.3 1 - 139 12 ASP CB C 41.10 0.3 1 - 140 12 ASP N N 118.12 0.2 1 - 141 13 PHE H H 8.56 0.02 1 - 142 13 PHE HA H 4.88 0.02 1 - 143 13 PHE HB2 H 2.44 0.02 2 - 144 13 PHE HB3 H 1.38 0.02 2 - 145 13 PHE HD1 H 7.22 0.02 1 - 146 13 PHE HD2 H 7.22 0.02 1 - 147 13 PHE HE1 H 7.33 0.02 1 - 148 13 PHE HE2 H 7.33 0.02 1 - 149 13 PHE HZ H 7.33 0.02 1 - 150 13 PHE C C 172.93 0.3 1 - 151 13 PHE CA C 56.60 0.3 1 - 152 13 PHE CB C 42.00 0.3 1 - 153 13 PHE CD1 C 132.70 0.3 1 - 154 13 PHE CD2 C 132.70 0.3 1 - 155 13 PHE CE1 C 129.00 0.3 4 - 156 13 PHE CE2 C 129.00 0.3 4 - 157 13 PHE CZ C 130.60 0.3 4 - 158 13 PHE N N 122.22 0.2 1 - 159 14 ASN H H 8.33 0.02 1 - 160 14 ASN HA H 5.01 0.02 1 - 161 14 ASN HB3 H 2.53 0.02 1 - 162 14 ASN HB2 H 2.47 0.02 1 - 163 14 ASN HD21 H 6.77 0.02 2 - 164 14 ASN HD22 H 7.37 0.02 2 - 165 14 ASN CA C 49.70 0.3 1 - 166 14 ASN CB C 39.40 0.3 1 - 167 14 ASN CG C 177.00 0.3 1 - 168 14 ASN N N 125.52 0.2 1 - 169 14 ASN ND2 N 114.80 0.2 1 - 170 15 PRO HA H 3.91 0.02 1 - 171 15 PRO HB2 H 2.04 0.02 2 - 172 15 PRO HB3 H 1.77 0.02 2 - 173 15 PRO HG2 H 1.69 0.02 2 - 174 15 PRO HG3 H 1.29 0.02 2 - 175 15 PRO HD2 H 3.33 0.02 2 - 176 15 PRO HD3 H 2.41 0.02 2 - 177 15 PRO C C 177.13 0.3 1 - 178 15 PRO CA C 62.70 0.3 1 - 179 15 PRO CB C 33.90 0.3 1 - 180 15 PRO CG C 26.30 0.3 1 - 181 15 PRO CD C 50.40 0.3 1 - 182 16 GLN H H 8.49 0.02 1 - 183 16 GLN HA H 4.27 0.02 1 - 184 16 GLN HB2 H 1.92 0.02 1 - 185 16 GLN HB3 H 1.92 0.02 1 - 186 16 GLN HG2 H 2.26 0.02 1 - 187 16 GLN HG3 H 2.26 0.02 1 - 188 16 GLN HE22 H 6.77 0.02 1 - 189 16 GLN HE21 H 7.37 0.02 1 - 190 16 GLN C C 175.53 0.3 1 - 191 16 GLN CA C 55.00 0.3 1 - 192 16 GLN CB C 30.00 0.3 1 - 193 16 GLN CG C 34.10 0.3 1 - 194 16 GLN CD C 180.00 0.3 1 - 195 16 GLN N N 117.82 0.2 1 - 196 16 GLN NE2 N 113.60 0.2 1 - 197 17 GLU H H 7.27 0.02 1 - 198 17 GLU HA H 4.51 0.02 1 - 199 17 GLU HB3 H 2.00 0.02 1 - 200 17 GLU HB2 H 1.67 0.02 1 - 201 17 GLU HG2 H 2.23 0.02 1 - 202 17 GLU HG3 H 2.23 0.02 1 - 203 17 GLU C C 176.53 0.3 1 - 204 17 GLU CA C 55.00 0.3 1 - 205 17 GLU CB C 31.50 0.3 1 - 206 17 GLU CG C 34.80 0.3 1 - 207 17 GLU N N 117.02 0.2 1 - 208 18 SER H H 8.63 0.02 1 - 209 18 SER HA H 4.26 0.02 1 - 210 18 SER HB2 H 3.88 0.02 1 - 211 18 SER HB3 H 3.88 0.02 1 - 212 18 SER C C 175.43 0.3 1 - 213 18 SER CA C 59.80 0.3 1 - 214 18 SER CB C 63.10 0.3 1 - 215 18 SER N N 118.12 0.2 1 - 216 19 GLY H H 8.80 0.02 1 - 217 19 GLY HA3 H 4.14 0.02 1 - 218 19 GLY HA2 H 3.99 0.02 1 - 219 19 GLY C C 174.63 0.3 1 - 220 19 GLY CA C 45.20 0.3 1 - 221 19 GLY N N 110.82 0.2 1 - 222 20 GLU H H 7.36 0.02 1 - 223 20 GLU HA H 5.23 0.02 1 - 224 20 GLU HB2 H 2.12 0.02 1 - 225 20 GLU HB3 H 2.12 0.02 1 - 226 20 GLU HG2 H 2.29 0.02 1 - 227 20 GLU HG3 H 2.29 0.02 1 - 228 20 GLU C C 175.13 0.3 1 - 229 20 GLU CA C 54.50 0.3 1 - 230 20 GLU CB C 30.90 0.3 1 - 231 20 GLU CG C 34.20 0.3 1 - 232 20 GLU N N 118.62 0.2 1 - 233 21 LEU H H 9.00 0.02 1 - 234 21 LEU HA H 4.30 0.02 1 - 235 21 LEU HB2 H 2.07 0.02 2 - 236 21 LEU HB3 H 0.96 0.02 2 - 237 21 LEU HG H 1.71 0.02 1 - 238 21 LEU HD1 H 0.89 0.02 2 - 239 21 LEU HD2 H 0.78 0.02 2 - 240 21 LEU C C 172.23 0.3 1 - 241 21 LEU CA C 54.30 0.3 1 - 242 21 LEU CB C 45.30 0.3 1 - 243 21 LEU CG C 26.30 0.3 1 - 244 21 LEU CD1 C 24.00 0.3 2 - 245 21 LEU CD2 C 26.30 0.3 2 - 246 21 LEU N N 126.92 0.2 1 - 247 22 ALA H H 7.63 0.02 1 - 248 22 ALA HA H 4.30 0.02 1 - 249 22 ALA HB H 1.35 0.02 1 - 250 22 ALA C C 177.93 0.3 1 - 251 22 ALA CA C 51.30 0.3 1 - 252 22 ALA CB C 20.40 0.3 1 - 253 22 ALA N N 124.42 0.2 1 - 254 23 PHE H H 8.18 0.02 1 - 255 23 PHE HA H 4.78 0.02 1 - 256 23 PHE HB2 H 3.27 0.02 1 - 257 23 PHE HB3 H 3.27 0.02 1 - 258 23 PHE HD1 H 6.65 0.02 1 - 259 23 PHE HD2 H 6.65 0.02 1 - 260 23 PHE HE1 H 6.76 0.02 1 - 261 23 PHE HE2 H 6.76 0.02 1 - 262 23 PHE HZ H 7.13 0.02 1 - 263 23 PHE C C 174.83 0.3 1 - 264 23 PHE CA C 56.30 0.3 1 - 265 23 PHE CB C 40.50 0.3 1 - 266 23 PHE CD1 C 127.40 0.3 1 - 267 23 PHE CD2 C 127.40 0.3 1 - 268 23 PHE CE1 C 133.30 0.3 1 - 269 23 PHE CE2 C 133.30 0.3 1 - 270 23 PHE CZ C 131.10 0.3 1 - 271 23 PHE N N 113.12 0.2 1 - 272 24 LYS H H 9.57 0.02 1 - 273 24 LYS HA H 4.97 0.02 1 - 274 24 LYS HB2 H 1.73 0.02 1 - 275 24 LYS HB3 H 1.73 0.02 1 - 276 24 LYS HG2 H 1.40 0.02 1 - 277 24 LYS HG3 H 1.40 0.02 1 - 278 24 LYS HD2 H 1.63 0.02 1 - 279 24 LYS HD3 H 1.63 0.02 1 - 280 24 LYS HE2 H 2.99 0.02 1 - 281 24 LYS HE3 H 2.99 0.02 1 - 282 24 LYS C C 175.73 0.3 1 - 283 24 LYS CA C 53.20 0.3 1 - 284 24 LYS CB C 35.30 0.3 1 - 285 24 LYS CG C 24.50 0.3 1 - 286 24 LYS CD C 28.70 0.3 1 - 287 24 LYS CE C 42.30 0.3 1 - 288 24 LYS N N 121.62 0.2 1 - 289 25 ARG H H 9.06 0.02 1 - 290 25 ARG HA H 3.22 0.02 1 - 291 25 ARG HB2 H 1.61 0.02 2 - 292 25 ARG HB3 H 1.43 0.02 2 - 293 25 ARG HG2 H 1.58 0.02 2 - 294 25 ARG HG3 H 1.28 0.02 2 - 295 25 ARG HD2 H 3.11 0.02 1 - 296 25 ARG HD3 H 3.11 0.02 1 - 297 25 ARG C C 176.73 0.3 1 - 298 25 ARG CA C 58.60 0.3 1 - 299 25 ARG CB C 30.00 0.3 1 - 300 25 ARG CG C 26.70 0.3 1 - 301 25 ARG CD C 43.50 0.3 1 - 302 25 ARG NE N 121.70 0.2 1 - 303 26 GLY H H 8.72 0.02 1 - 304 26 GLY HA2 H 4.42 0.02 2 - 305 26 GLY HA3 H 3.43 0.02 2 - 306 26 GLY C C 174.93 0.3 1 - 307 26 GLY CA C 44.70 0.3 1 - 308 26 GLY N N 115.02 0.2 1 - 309 27 ASP H H 8.42 0.02 1 - 310 27 ASP HA H 4.44 0.02 1 - 311 27 ASP HB2 H 2.73 0.02 2 - 312 27 ASP HB3 H 2.32 0.02 2 - 313 27 ASP C C 175.23 0.3 1 - 314 27 ASP CA C 56.00 0.3 1 - 315 27 ASP CB C 41.50 0.3 1 - 316 27 ASP N N 123.42 0.2 1 - 317 28 VAL H H 8.25 0.02 1 - 318 28 VAL HA H 4.15 0.02 1 - 319 28 VAL HB H 1.61 0.02 1 - 320 28 VAL HG1 H 0.27 0.02 2 - 321 28 VAL HG2 H 0.22 0.02 2 - 322 28 VAL C C 175.23 0.3 1 - 323 28 VAL CA C 62.60 0.3 1 - 324 28 VAL CB C 31.50 0.3 1 - 325 28 VAL CG1 C 21.20 0.3 2 - 326 28 VAL CG2 C 20.30 0.3 2 - 327 28 VAL N N 121.12 0.2 1 - 328 29 ILE H H 9.09 0.02 1 - 329 29 ILE HA H 4.02 0.02 1 - 330 29 ILE HB H 1.23 0.02 1 - 331 29 ILE HG13 H 1.01 0.02 1 - 332 29 ILE HG12 H 0.42 0.02 1 - 333 29 ILE HG2 H 0.53 0.02 1 - 334 29 ILE HD1 H -0.48 0.02 1 - 335 29 ILE C C 175.93 0.3 1 - 336 29 ILE CA C 60.70 0.3 1 - 337 29 ILE CB C 41.90 0.3 1 - 338 29 ILE CG1 C 29.20 0.3 1 - 339 29 ILE CG2 C 17.90 0.3 1 - 340 29 ILE CD1 C 14.40 0.3 1 - 341 29 ILE N N 131.02 0.2 1 - 342 30 THR H H 8.96 0.02 1 - 343 30 THR HA H 4.44 0.02 1 - 344 30 THR HB H 4.24 0.02 1 - 345 30 THR HG2 H 1.02 0.02 1 - 346 30 THR C C 174.23 0.3 1 - 347 30 THR CA C 63.10 0.3 1 - 348 30 THR CB C 69.40 0.3 1 - 349 30 THR CG2 C 20.90 0.3 1 - 350 30 THR N N 124.22 0.2 1 - 351 31 LEU H H 8.87 0.02 1 - 352 31 LEU HA H 4.31 0.02 1 - 353 31 LEU HB2 H 1.45 0.02 2 - 354 31 LEU HB3 H 1.31 0.02 2 - 355 31 LEU HG H 1.29 0.02 1 - 356 31 LEU HD2 H 0.61 0.02 1 - 357 31 LEU HD1 H 0.72 0.02 1 - 358 31 LEU C C 175.73 0.3 1 - 359 31 LEU CA C 55.80 0.3 1 - 360 31 LEU CB C 43.10 0.3 1 - 361 31 LEU CG C 27.00 0.3 1 - 362 31 LEU CD2 C 24.90 0.3 1 - 363 31 LEU CD1 C 24.70 0.3 1 - 364 31 LEU N N 130.02 0.2 1 - 365 32 ILE H H 9.07 0.02 1 - 366 32 ILE HA H 4.10 0.02 1 - 367 32 ILE HB H 1.30 0.02 1 - 368 32 ILE HG13 H 1.31 0.02 1 - 369 32 ILE HG12 H 1.15 0.02 1 - 370 32 ILE HG2 H 0.79 0.02 1 - 371 32 ILE HD1 H 0.73 0.02 1 - 372 32 ILE C C 175.93 0.3 1 - 373 32 ILE CA C 61.80 0.3 1 - 374 32 ILE CB C 39.10 0.3 1 - 375 32 ILE CG1 C 27.50 0.3 1 - 376 32 ILE CG2 C 16.90 0.3 1 - 377 32 ILE CD1 C 11.90 0.3 1 - 378 32 ILE N N 125.02 0.2 1 - 379 33 ASN H H 7.78 0.02 1 - 380 33 ASN HA H 4.62 0.02 1 - 381 33 ASN HB2 H 2.71 0.02 1 - 382 33 ASN HB3 H 2.71 0.02 1 - 383 33 ASN HD22 H 6.93 0.02 1 - 384 33 ASN HD21 H 7.68 0.02 1 - 385 33 ASN C C 172.93 0.3 1 - 386 33 ASN CA C 54.30 0.3 1 - 387 33 ASN CB C 42.20 0.3 1 - 388 33 ASN CG C 175.50 0.3 1 - 389 33 ASN N N 115.12 0.2 1 - 390 33 ASN ND2 N 115.60 0.2 1 - 391 34 LYS H H 8.71 0.02 1 - 392 34 LYS HA H 4.34 0.02 1 - 393 34 LYS HB3 H 0.56 0.02 1 - 394 34 LYS HB2 H 0.33 0.02 1 - 395 34 LYS HG3 H 0.66 0.02 1 - 396 34 LYS HG2 H 0.35 0.02 1 - 397 34 LYS HD2 H 0.94 0.02 1 - 398 34 LYS HD3 H 0.94 0.02 1 - 399 34 LYS HE3 H 2.39 0.02 1 - 400 34 LYS HE2 H 2.08 0.02 1 - 401 34 LYS C C 175.23 0.3 1 - 402 34 LYS CA C 54.40 0.3 1 - 403 34 LYS CB C 30.10 0.3 1 - 404 34 LYS CG C 22.20 0.3 1 - 405 34 LYS CD C 29.20 0.3 1 - 406 34 LYS CE C 41.30 0.3 1 - 407 34 LYS N N 123.52 0.2 1 - 408 35 ASP H H 8.26 0.02 1 - 409 35 ASP HA H 4.19 0.02 1 - 410 35 ASP HB2 H 2.69 0.02 1 - 411 35 ASP HB3 H 2.69 0.02 1 - 412 35 ASP C C 177.03 0.3 1 - 413 35 ASP CA C 54.50 0.3 1 - 414 35 ASP CB C 40.30 0.3 1 - 415 35 ASP N N 121.72 0.2 1 - 416 36 ASP H H 8.59 0.02 1 - 417 36 ASP HA H 4.99 0.02 1 - 418 36 ASP HB3 H 3.54 0.02 1 - 419 36 ASP HB2 H 2.61 0.02 1 - 420 36 ASP C C 174.43 0.3 1 - 421 36 ASP CA C 51.20 0.3 1 - 422 36 ASP CB C 43.70 0.3 1 - 423 36 ASP N N 122.52 0.2 1 - 424 37 PRO HA H 4.59 0.02 1 - 425 37 PRO HB3 H 2.34 0.02 1 - 426 37 PRO HB2 H 1.83 0.02 1 - 427 37 PRO HG2 H 1.99 0.02 1 - 428 37 PRO HG3 H 1.99 0.02 1 - 429 37 PRO HD2 H 3.79 0.02 1 - 430 37 PRO HD3 H 3.79 0.02 1 - 431 37 PRO C C 178.23 0.3 1 - 432 37 PRO CA C 64.20 0.3 1 - 433 37 PRO CB C 32.30 0.3 1 - 434 37 PRO CG C 27.40 0.3 1 - 435 37 PRO CD C 50.50 0.3 1 - 436 38 ASN H H 8.63 0.02 1 - 437 38 ASN HA H 4.48 0.02 1 - 438 38 ASN HB3 H 2.76 0.02 1 - 439 38 ASN HB2 H 2.36 0.02 1 - 440 38 ASN HD21 H 6.99 0.02 2 - 441 38 ASN HD22 H 7.92 0.02 2 - 442 38 ASN C C 174.93 0.3 1 - 443 38 ASN CA C 54.40 0.3 1 - 444 38 ASN CB C 41.20 0.3 1 - 445 38 ASN CG C 176.00 0.3 1 - 446 38 ASN N N 114.52 0.2 1 - 447 38 ASN ND2 N 115.60 0.2 1 - 448 39 TRP H H 8.32 0.02 1 - 449 39 TRP HA H 4.80 0.02 1 - 450 39 TRP HB2 H 2.82 0.02 1 - 451 39 TRP HB3 H 2.82 0.02 1 - 452 39 TRP HD1 H 7.12 0.02 1 - 453 39 TRP HE1 H 9.94 0.02 1 - 454 39 TRP HE3 H 7.00 0.02 4 - 455 39 TRP HZ2 H 7.37 0.02 1 - 456 39 TRP HZ3 H 7.12 0.02 1 - 457 39 TRP HH2 H 6.69 0.02 4 - 458 39 TRP C C 174.63 0.3 1 - 459 39 TRP CA C 56.00 0.3 1 - 460 39 TRP CB C 30.80 0.3 1 - 461 39 TRP CD1 C 127.30 0.3 1 - 462 39 TRP CE3 C 119.90 0.3 4 - 463 39 TRP CZ2 C 114.50 0.3 1 - 464 39 TRP CZ3 C 124.30 0.3 1 - 465 39 TRP CH2 C 119.80 0.3 4 - 466 39 TRP N N 123.62 0.2 1 - 467 39 TRP NE1 N 129.40 0.2 1 - 468 40 TRP H H 8.16 0.02 1 - 469 40 TRP HA H 5.09 0.02 1 - 470 40 TRP HB3 H 2.77 0.02 1 - 471 40 TRP HB2 H 2.04 0.02 1 - 472 40 TRP HD1 H 7.34 0.02 1 - 473 40 TRP HE1 H 9.35 0.02 1 - 474 40 TRP HE3 H 7.23 0.02 4 - 475 40 TRP HZ2 H 7.97 0.02 1 - 476 40 TRP HZ3 H 7.14 0.02 1 - 477 40 TRP HH2 H 6.83 0.02 4 - 478 40 TRP C C 172.93 0.3 1 - 479 40 TRP CA C 52.90 0.3 1 - 480 40 TRP CB C 32.30 0.3 1 - 481 40 TRP CD1 C 125.20 0.3 1 - 482 40 TRP CE3 C 119.60 0.3 4 - 483 40 TRP CZ2 C 114.40 0.3 1 - 484 40 TRP CZ3 C 124.20 0.3 1 - 485 40 TRP CH2 C 120.90 0.3 4 - 486 40 TRP N N 126.12 0.2 1 - 487 40 TRP NE1 N 130.00 0.2 1 - 488 41 GLU H H 8.70 0.02 1 - 489 41 GLU HA H 5.15 0.02 1 - 490 41 GLU HB2 H 1.96 0.02 1 - 491 41 GLU HB3 H 1.96 0.02 1 - 492 41 GLU HG3 H 2.23 0.02 1 - 493 41 GLU HG2 H 2.12 0.02 1 - 494 41 GLU C C 176.93 0.3 1 - 495 41 GLU CA C 54.30 0.3 1 - 496 41 GLU CB C 32.40 0.3 1 - 497 41 GLU CG C 35.20 0.3 1 - 498 41 GLU N N 118.42 0.2 1 - 499 42 GLY H H 9.37 0.02 1 - 500 42 GLY HA2 H 5.22 0.02 2 - 501 42 GLY HA3 H 3.82 0.02 2 - 502 42 GLY C C 169.63 0.3 1 - 503 42 GLY CA C 45.60 0.3 1 - 504 42 GLY N N 114.22 0.2 1 - 505 43 GLN H H 9.04 0.02 1 - 506 43 GLN HA H 5.58 0.02 1 - 507 43 GLN HB2 H 1.99 0.02 2 - 508 43 GLN HB3 H 1.86 0.02 2 - 509 43 GLN HG2 H 2.25 0.02 1 - 510 43 GLN HG3 H 2.25 0.02 1 - 511 43 GLN HE22 H 6.83 0.02 1 - 512 43 GLN HE21 H 7.44 0.02 1 - 513 43 GLN C C 173.63 0.3 1 - 514 43 GLN CA C 54.10 0.3 1 - 515 43 GLN CB C 33.10 0.3 1 - 516 43 GLN CG C 33.40 0.3 1 - 517 43 GLN CD C 179.10 0.3 1 - 518 43 GLN N N 118.62 0.2 1 - 519 43 GLN NE2 N 111.40 0.2 1 - 520 44 LEU H H 8.92 0.02 1 - 521 44 LEU HA H 4.72 0.02 1 - 522 44 LEU HB2 H 1.83 0.02 2 - 523 44 LEU HB3 H 1.39 0.02 2 - 524 44 LEU HG H 1.48 0.02 1 - 525 44 LEU HD1 H 1.01 0.02 2 - 526 44 LEU HD2 H 0.91 0.02 2 - 527 44 LEU C C 175.93 0.3 1 - 528 44 LEU CA C 54.30 0.3 1 - 529 44 LEU CB C 46.00 0.3 1 - 530 44 LEU CG C 27.40 0.3 1 - 531 44 LEU CD1 C 27.00 0.3 1 - 532 44 LEU CD2 C 23.70 0.3 1 - 533 44 LEU N N 126.92 0.2 1 - 534 45 ASN H H 9.73 0.02 1 - 535 45 ASN HA H 4.30 0.02 1 - 536 45 ASN HB2 H 2.93 0.02 1 - 537 45 ASN HB3 H 2.93 0.02 1 - 538 45 ASN HD22 H 7.08 0.02 1 - 539 45 ASN HD21 H 7.66 0.02 1 - 540 45 ASN C C 174.53 0.3 1 - 541 45 ASN CA C 55.00 0.3 1 - 542 45 ASN CB C 37.10 0.3 1 - 543 45 ASN CG C 176.60 0.3 1 - 544 45 ASN N N 126.72 0.2 1 - 545 45 ASN ND2 N 114.40 0.2 1 - 546 46 ASN H H 8.79 0.02 1 - 547 46 ASN HA H 4.45 0.02 1 - 548 46 ASN HB2 H 2.99 0.02 1 - 549 46 ASN HB3 H 2.99 0.02 1 - 550 46 ASN HD22 H 6.93 0.02 1 - 551 46 ASN HD21 H 7.57 0.02 1 - 552 46 ASN C C 174.33 0.3 1 - 553 46 ASN CA C 54.70 0.3 1 - 554 46 ASN CB C 37.40 0.3 1 - 555 46 ASN CG C 177.70 0.3 1 - 556 46 ASN N N 113.62 0.2 1 - 557 46 ASN ND2 N 113.90 0.2 1 - 558 47 ARG H H 8.10 0.02 1 - 559 47 ARG HA H 4.68 0.02 1 - 560 47 ARG HB2 H 2.00 0.02 2 - 561 47 ARG HB3 H 1.83 0.02 2 - 562 47 ARG HG2 H 1.75 0.02 2 - 563 47 ARG HG3 H 1.67 0.02 2 - 564 47 ARG HD2 H 3.33 0.02 1 - 565 47 ARG HD3 H 3.33 0.02 1 - 566 47 ARG C C 174.23 0.3 1 - 567 47 ARG CA C 55.40 0.3 1 - 568 47 ARG CB C 32.50 0.3 1 - 569 47 ARG CG C 28.00 0.3 1 - 570 47 ARG CD C 43.30 0.3 1 - 571 47 ARG N N 120.52 0.2 1 - 572 48 ARG H H 8.50 0.02 1 - 573 48 ARG HA H 5.63 0.02 1 - 574 48 ARG HB2 H 1.80 0.02 2 - 575 48 ARG HB3 H 1.73 0.02 2 - 576 48 ARG HG2 H 1.62 0.02 1 - 577 48 ARG HG3 H 1.62 0.02 1 - 578 48 ARG HD2 H 3.09 0.02 1 - 579 48 ARG HD3 H 3.09 0.02 1 - 580 48 ARG C C 176.23 0.3 1 - 581 48 ARG CA C 54.40 0.3 1 - 582 48 ARG CB C 34.40 0.3 1 - 583 48 ARG CG C 27.00 0.3 1 - 584 48 ARG CD C 43.80 0.3 1 - 585 48 ARG N N 120.52 0.2 1 - 586 49 GLY H H 8.72 0.02 1 - 587 49 GLY HA2 H 4.30 0.02 2 - 588 49 GLY HA3 H 4.04 0.02 2 - 589 49 GLY C C 171.93 0.3 1 - 590 49 GLY CA C 45.60 0.3 1 - 591 49 GLY N N 109.42 0.2 1 - 592 50 ILE H H 8.42 0.02 1 - 593 50 ILE HA H 6.11 0.02 1 - 594 50 ILE HB H 1.99 0.02 1 - 595 50 ILE HG12 H 1.43 0.02 2 - 596 50 ILE HG13 H 1.16 0.02 2 - 597 50 ILE HG2 H 0.88 0.02 1 - 598 50 ILE HD1 H 0.40 0.02 1 - 599 50 ILE C C 177.23 0.3 1 - 600 50 ILE CA C 60.00 0.3 1 - 601 50 ILE CB C 41.60 0.3 1 - 602 50 ILE CG1 C 26.10 0.3 1 - 603 50 ILE CG2 C 17.30 0.3 1 - 604 50 ILE CD1 C 13.20 0.3 1 - 605 50 ILE N N 113.12 0.2 1 - 606 51 PHE H H 8.94 0.02 1 - 607 51 PHE HA H 5.13 0.02 1 - 608 51 PHE HB2 H 3.47 0.02 2 - 609 51 PHE HB3 H 2.77 0.02 2 - 610 51 PHE HD1 H 7.05 0.02 1 - 611 51 PHE HD2 H 7.05 0.02 1 - 612 51 PHE HE1 H 6.95 0.02 1 - 613 51 PHE HE2 H 6.95 0.02 1 - 614 51 PHE HZ H 6.99 0.02 1 - 615 51 PHE C C 170.53 0.3 1 - 616 51 PHE CA C 55.60 0.3 1 - 617 51 PHE CB C 39.40 0.3 1 - 618 51 PHE CD1 C 133.80 0.3 1 - 619 51 PHE CD2 C 133.80 0.3 1 - 620 51 PHE CE1 C 129.90 0.3 1 - 621 51 PHE CE2 C 129.90 0.3 1 - 622 51 PHE CZ C 127.60 0.3 1 - 623 51 PHE N N 117.32 0.2 1 - 624 52 PRO HA H 3.68 0.02 1 - 625 52 PRO HB2 H 1.26 0.02 1 - 626 52 PRO HB3 H 1.26 0.02 1 - 627 52 PRO HG2 H 0.52 0.02 1 - 628 52 PRO HG3 H 0.52 0.02 1 - 629 52 PRO HD2 H 2.55 0.02 2 - 630 52 PRO HD3 H 2.05 0.02 2 - 631 52 PRO CA C 61.20 0.3 1 - 632 52 PRO CB C 30.90 0.3 1 - 633 52 PRO CG C 27.20 0.3 1 - 634 52 PRO CD C 50.50 0.3 1 - 635 53 SER H H 7.72 0.02 1 - 636 53 SER HA H 2.72 0.02 1 - 637 53 SER HB2 H 1.73 0.02 2 - 638 53 SER HB3 H 1.32 0.02 2 - 639 53 SER C C 174.73 0.3 1 - 640 53 SER CA C 59.90 0.3 1 - 641 53 SER CB C 60.50 0.3 1 - 642 53 SER N N 121.12 0.2 1 - 643 54 ASN H H 7.89 0.02 1 - 644 54 ASN HA H 4.57 0.02 1 - 645 54 ASN HB3 H 2.94 0.02 1 - 646 54 ASN HB2 H 2.63 0.02 1 - 647 54 ASN HD22 H 6.50 0.02 1 - 648 54 ASN HD21 H 7.36 0.02 1 - 649 54 ASN C C 175.53 0.3 1 - 650 54 ASN CA C 53.40 0.3 1 - 651 54 ASN CB C 36.30 0.3 1 - 652 54 ASN CG C 176.30 0.3 1 - 653 54 ASN N N 115.02 0.2 1 - 654 54 ASN ND2 N 111.40 0.2 1 - 655 55 TYR H H 7.85 0.02 1 - 656 55 TYR HA H 4.76 0.02 1 - 657 55 TYR HB3 H 3.53 0.02 1 - 658 55 TYR HB2 H 3.44 0.02 1 - 659 55 TYR HD1 H 6.95 0.02 1 - 660 55 TYR HD2 H 6.95 0.02 1 - 661 55 TYR HE1 H 6.80 0.02 1 - 662 55 TYR HE2 H 6.80 0.02 1 - 663 55 TYR C C 175.23 0.3 1 - 664 55 TYR CA C 58.30 0.3 1 - 665 55 TYR CB C 38.70 0.3 1 - 666 55 TYR CD1 C 131.10 0.3 1 - 667 55 TYR CD2 C 131.10 0.3 1 - 668 55 TYR CE1 C 118.30 0.3 1 - 669 55 TYR CE2 C 118.30 0.3 1 - 670 55 TYR N N 118.92 0.2 1 - 671 56 VAL H H 7.24 0.02 1 - 672 56 VAL HA H 5.34 0.02 1 - 673 56 VAL HB H 1.86 0.02 1 - 674 56 VAL HG2 H 1.01 0.02 1 - 675 56 VAL HG1 H 0.32 0.02 1 - 676 56 VAL C C 173.23 0.3 1 - 677 56 VAL CA C 58.40 0.3 1 - 678 56 VAL CB C 36.50 0.3 1 - 679 56 VAL CG1 C 21.40 0.3 1 - 680 56 VAL CG2 C 21.40 0.3 1 - 681 56 VAL N N 108.32 0.2 1 - 682 57 ALA H H 8.61 0.02 1 - 683 57 ALA HA H 5.04 0.02 1 - 684 57 ALA HB H 1.38 0.02 1 - 685 57 ALA C C 174.33 0.3 1 - 686 57 ALA CA C 49.30 0.3 1 - 687 57 ALA CB C 21.30 0.3 1 - 688 57 ALA N N 122.22 0.2 1 - 689 58 PRO HA H 4.49 0.02 1 - 690 58 PRO HB3 H 2.47 0.02 1 - 691 58 PRO HB2 H 1.90 0.02 1 - 692 58 PRO HG3 H 2.20 0.02 1 - 693 58 PRO HG2 H 2.04 0.02 1 - 694 58 PRO HD2 H 3.99 0.02 2 - 695 58 PRO HD3 H 3.67 0.02 2 - 696 58 PRO C C 175.53 0.3 1 - 697 58 PRO CA C 64.30 0.3 1 - 698 58 PRO CB C 32.40 0.3 1 - 699 58 PRO CG C 28.20 0.3 1 - 700 58 PRO CD C 50.80 0.3 1 - 701 59 TYR H H 8.08 0.02 1 - 702 59 TYR HA H 4.68 0.02 1 - 703 59 TYR HB3 H 2.60 0.02 1 - 704 59 TYR HB2 H 2.54 0.02 1 - 705 59 TYR HD1 H 6.81 0.02 1 - 706 59 TYR HD2 H 6.81 0.02 1 - 707 59 TYR HE1 H 6.57 0.02 1 - 708 59 TYR HE2 H 6.57 0.02 1 - 709 59 TYR C C 173.83 0.3 1 - 710 59 TYR CA C 57.00 0.3 1 - 711 59 TYR CB C 40.60 0.3 1 - 712 59 TYR CD1 C 132.70 0.3 1 - 713 59 TYR CD2 C 132.70 0.3 1 - 714 59 TYR CE1 C 118.50 0.3 1 - 715 59 TYR CE2 C 118.50 0.3 1 - 716 59 TYR N N 124.22 0.2 1 - 717 60 ASN H H 8.20 0.02 1 - 718 60 ASN HA H 4.63 0.02 1 - 719 60 ASN HB2 H 2.68 0.02 2 - 720 60 ASN HB3 H 2.44 0.02 2 - 721 60 ASN HD21 H 6.76 0.02 2 - 722 60 ASN HD22 H 7.43 0.02 2 - 723 60 ASN C C 173.93 0.3 1 - 724 60 ASN CA C 52.80 0.3 1 - 725 60 ASN CB C 39.50 0.3 1 - 726 60 ASN CG C 176.20 0.3 1 - 727 60 ASN N N 125.82 0.2 1 - 728 60 ASN ND2 N 113.30 0.2 1 - 729 61 SER H H 7.85 0.02 1 - 730 61 SER HA H 4.22 0.02 1 - 731 61 SER HB2 H 3.70 0.02 1 - 732 61 SER HB3 H 3.70 0.02 1 - 733 61 SER C C 173.43 0.3 1 - 734 61 SER CA C 58.00 0.3 1 - 735 61 SER CB C 63.90 0.3 1 - 736 61 SER N N 116.12 0.2 1 - 737 62 ASN H H 8.00 0.02 1 - 738 62 ASN HA H 4.43 0.02 1 - 739 62 ASN HB2 H 2.70 0.02 2 - 740 62 ASN HB3 H 2.62 0.02 2 - 741 62 ASN HD21 H 6.74 0.02 2 - 742 62 ASN HD22 H 7.41 0.02 2 - 743 62 ASN C C 179.53 0.3 1 - 744 62 ASN CA C 54.80 0.3 1 - 745 62 ASN CB C 40.20 0.3 1 - 746 62 ASN CG C 177.70 0.3 1 - 747 62 ASN N N 125.52 0.2 1 - 748 62 ASN ND2 N 113.30 0.2 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr5784.str.corr b/train_model/shifts/bmr5784.str.corr deleted file mode 100644 index f6184db..0000000 --- a/train_model/shifts/bmr5784.str.corr +++ /dev/null @@ -1,1110 +0,0 @@ -data_5784 - -#Corrected using PDB structure: 2GITE -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.00 N/A N/A N/A N/A 0.06 -# -#bmr5784.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr5784.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 N/A N/A N/A N/A +/-0.06 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.906 N/A N/A N/A N/A 0.786 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.128 N/A N/A N/A N/A 0.253 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -1H assignment of a human variant of beta2-microglobulin where His 31 was -replaced by a Tyr -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Pettirossi Fabio . . - 2 Corazza Alessandra . . - 3 Viglino Paolo . . - 4 Verdone Giuliana . . - 5 Esposito Gennaro . . - - stop_ - - _BMRB_accession_number 5784 - _BMRB_flat_file_name bmr5784.str - _Entry_type new - _Submission_date 2003-04-24 - _Accession_date 2003-04-24 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 461 - - stop_ - - loop_ - _Related_BMRB_accession_number - _Relationship - - 5169 "beta2-microglobulin with the first 3 residues" - 5782 "DN3 beta2-microglobulin (without the first 3 residue)" - 5783 "DN3 beta2-microglobulin (R3A mutant with the first 3 residue)" - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Properties of some variants of human beta2-microglobulin and amyloidogenesis -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code . - _PubMed_ID 14660575 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Corazza Alessandra . . - 2 Pettirossi Fabio . . - 3 Viglino Paolo . . - 4 Verdone Giuliana . . - 5 Garcia Julian . . - 6 Dumy Pascal . . - 7 Giorgetti Sofia . . - 8 Mangione Palma . . - 9 Andreola Alessia . . - 10 Stoppini Monica . . - 11 Bellotti Vittorio . . - 12 Esposito Gennaro . . - - stop_ - - _Journal_abbreviation "J. Biol. Chem." - _Journal_volume ? - _Journal_issue ? - _Page_first ? - _Page_last ? - _Year ? - - loop_ - _Keyword - - "beta2-microglobulin" - "amyloidosis" - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_H31Yb2-m - _Saveframe_category molecular_system - - _Mol_system_name "His31Tyrbeta2-microglobulin" - _Abbreviation_common H31Yb2-m - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - "H31Ybeta2-microglobulin" $H31Ybeta2-m - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'all disulfide bound' - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_H31Ybeta2-m - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common beta2-microglobulin - _Name_variant H31Ybeta2-microglobulin - _Abbreviation_common H31Ybeta2-m - _Mol_thiol_state 'all disulfide bound' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 100 - _Mol_residue_sequence -; -MIQRTPKIQVYSRHPAENGK -SNFLNCYVSGFYPSDIEVDL -LKNGERIEKVEHSDLSFSKD -WSFYLLYYTEFTPTEKDEYA -CRVNHVTLSQPKIVKWDRDM -; - - loop_ - _Residue_seq_code - _Residue_author_seq_code - _Residue_label - - 1 0 MET 2 1 ILE 3 2 GLN 4 3 ARG 5 4 THR - 6 5 PRO 7 6 LYS 8 7 ILE 9 8 GLN 10 9 VAL - 11 10 TYR 12 11 SER 13 12 ARG 14 13 HIS 15 14 PRO - 16 15 ALA 17 16 GLU 18 17 ASN 19 18 GLY 20 19 LYS - 21 20 SER 22 21 ASN 23 22 PHE 24 23 LEU 25 24 ASN - 26 25 CYS 27 26 TYR 28 27 VAL 29 28 SER 30 29 GLY - 31 30 PHE 32 31 TYR 33 32 PRO 34 33 SER 35 34 ASP - 36 35 ILE 37 36 GLU 38 37 VAL 39 38 ASP 40 39 LEU - 41 40 LEU 42 41 LYS 43 42 ASN 44 43 GLY 45 44 GLU - 46 45 ARG 47 46 ILE 48 47 GLU 49 48 LYS 50 49 VAL - 51 50 GLU 52 51 HIS 53 52 SER 54 53 ASP 55 54 LEU - 56 55 SER 57 56 PHE 58 57 SER 59 58 LYS 60 59 ASP - 61 60 TRP 62 61 SER 63 62 PHE 64 63 TYR 65 64 LEU - 66 65 LEU 67 66 TYR 68 67 TYR 69 68 THR 70 69 GLU - 71 70 PHE 72 71 THR 73 72 PRO 74 73 THR 75 74 GLU - 76 75 LYS 77 76 ASP 78 77 GLU 79 78 TYR 80 79 ALA - 81 80 CYS 82 81 ARG 83 82 VAL 84 83 ASN 85 84 HIS - 86 85 VAL 87 86 THR 88 87 LEU 89 88 SER 90 89 GLN - 91 90 PRO 92 91 LYS 93 92 ILE 94 93 VAL 95 94 LYS - 96 95 TRP 97 96 ASP 98 97 ARG 99 98 ASP 100 99 MET - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1HLA "M Chain M, Human Class I HistocompatibilityAntigen A2 (HLA-A2, Human Leucocyte Antigen)" 103.09 97 99 100 1e-52 - PDB 1A1M "B Chain B, Mhc Class I Molecule B5301 ComplexedWith Peptide Typdinqml From Gag Protein Of Hiv2" 101.01 99 99 100 8e-54 - PDB 1A1N "B Chain B, Mhc Class I Molecule B3501 ComplexedWith Peptide Vplrpmty From The Nef Protein (75-82) OfHiv1" 101.01 99 99 100 8e-54 - PDB 1A1O "B Chain B, Mhc Class I Molecule B5301 ComplexedWith Peptide Ls6 (Kpivqydnf) From The Malaria ParasiteP. Falciparum" 101.01 99 99 100 8e-54 - PDB 1A6Z "B Chain B, Hfe (Human) Hemochromatosis Protein" 101.01 99 99 100 8e-54 - PDB 1AGB "B Chain B, Antagonist Hiv-1 Gag Peptides InduceStructural Changes In Hla B8 - Hiv-1 Gag Peptide(Ggrkkykl - 3r Mutation)" 101.01 99 99 100 8e-54 - PDB 1AGC "B Chain B, Antagonist Hiv-1 Gag Peptides InduceStructural Changes In Hla B8 - Hiv-1 Gag Peptide(Ggkkkyql - 7q Mutation)" 101.01 99 99 100 8e-54 - PDB 1AGD "B Chain B, Antagonist Hiv-1 Gag Peptides InduceStructural Changes In Hla B8 - Hiv-1 Gag Peptide(Ggkkkykl - Index Peptide)" 101.01 99 99 100 8e-54 - PDB 1AGE "B Chain B, Antagonist Hiv-1 Gag Peptides InduceStructural Changes In Hla B8 - Hiv-1 Gag Peptide(Ggkkkyrl - 7r Mutation)" 101.01 99 99 100 8e-54 - PDB 1AGF "B Chain B, Antagonist Hiv-1 Gag Peptides InduceStructural Changes In Hla B8 - Hiv-1 Gag Peptide(Ggkkrykl - 5r Mutation)" 101.01 99 99 100 8e-54 - PDB 1AKJ "B Chain B, Complex Of The Human Mhc Class IGlycoprotein Hla-A2 And The T Cell Coreceptor Cd8" 101.01 99 99 100 8e-54 - PDB 1C16 "B Chain B, Crystal Structure Analysis Of TheGammaDELTA T CELL LIGAND T22" 101.01 99 99 100 8e-54 - PDB 1DE4 "B Chain B, Hemochromatosis Protein HfeComplexed With Transferrin Receptor" 101.01 99 99 100 8e-54 - PDB 1E27 "B Chain B, Nonstandard Peptide Binding OfHla-B5101 Complexed With Hiv Immunodominant EpitopeKm1(Lppvvakei)" 101.01 99 99 100 8e-54 - PDB 1E28 "B Chain B, Nonstandard Peptide Binding OfHla-B5101 Complexed With Hiv Immunodominant EpitopeKm2(Taftipsi)" 101.01 99 99 100 8e-54 - PDB 1EXU "B Chain B, Crystal Structure Of The HumanMhc-Related Fc Receptor" 101.01 99 99 100 8e-54 - PDB 1HSA "B Chain B, Human Class I HistocompatibilityAntigen HLA-B(Asterisk)2705" 101.01 99 99 100 8e-54 - PDB 1HSB "B Chain B, Class I Histocompatibility AntigenAw68.1 (Leucocyte Antigen)" 101.01 99 99 100 8e-54 - PDB 1M05 "B Chain B, Hla B8 In Complex With An EpsteinBarr Virus Determinant" 101.01 99 99 100 8e-54 - PDB 1M6O "B Chain B, Crystal Structure Of Hla B4402 InComplex With Hla Dpa0201 Peptide" 101.01 99 99 100 8e-54 - PDB 1MI5 "B Chain B, The Crystal Structure Of Lc13 TcrIn Complex With Hlab8-Ebv Peptide Complex" 101.01 99 99 100 8e-54 - PDB 1N2R "B Chain B, A Natural Selected Dimorphism InHla B44 Alters Self, Peptide Reportoire And T CellRecognition." 101.01 99 99 100 8e-54 - PDB 1ONQ "B Chain B, Crystal Structure Of Cd1a InComplex With A Sulfatide" 101.01 99 99 100 8e-54 - PDB 1P7Q "B Chain B, Crystal Structure Of Hla-A2 BoundTo Lir-1, A Host And Viral Mhc Receptor" 101.01 99 99 100 8e-54 - PDB 1QLF "B Chain B, Mhc Class I H-2db Complexed WithGlycopeptide K3g" 101.01 99 99 100 8e-54 - PDB 1R3H "B Chain B, Crystal Structure Of T10" 101.01 99 99 100 8e-54 - PDB 2HLA "B Chain B, Human Class I HistocompatibilityAntigen Aw 68.1 (HLA-Aw 68.1, Human Leucocyte Antigen)" 101.01 99 99 100 8e-54 - PDB 3HLA "B Chain B, Human Class I HistocompatibilityAntigen A2.1 (HLA-A2.1 Human Leucocyte Antigen)" 101.01 99 99 100 8e-54 - PDB 1QQD "B Chain B, Crystal Structure Of Hla-Cw4, ALigand For The Kir2d Natural Killer Cell InhibitoryReceptor" 101.01 99 98 99 5e-53 - PDB 1PY4 "A Chain A, Beta2 Microglobulin Mutant H31yDisplays Hints For Amyloid Formations" 100.00 100 100 100 5e-55 - PDB 1A9B "B Chain B, Decamer-Like Conformation Of ANano-Peptide Bound To Hla-B 3501 Due To NonstandardPositioning Of The C-Terminus" 100.00 100 99 100 2e-54 - PDB 1A9E "B Chain B, Decamer-Like Conformation Of ANano-Peptide Bound To Hla-B 3501 Due To NonstandardPositioning Of The C-Terminus" 100.00 100 99 100 2e-54 - PDB 1B0G "B Chain B, Crystal Structure Of Human Class IMhc (Hla-A2.1) Complexed With Beta 2-Microglobulin AndHuman Peptide P1049" 100.00 100 99 100 2e-54 - PDB 1B0R "B Chain B, Crystal Structure Of Hla-A0201Complexed With A Peptide With The Carboxyl-TerminalGroup Substituted By A Methyl Group" 100.00 100 99 100 2e-54 - PDB 1BD2 "B Chain B, Complex Between Human T-CellReceptor B7, Viral Peptide (Tax) And Mhc Class IMolecule Hla-A 0201" 100.00 100 99 100 2e-54 - PDB 1CG9 "B Chain B, Complex Recognition Of TheSupertypic Bw6-Determinant On Hla-B And-C Molecules ByThe Monoclonal Antibody Sfr8-B6" 100.00 100 99 100 2e-54 - PDB 1DUY "B Chain B, Crystal Structure OfHla-A0201OCTAMERIC TAX PEPTIDE Complex" 100.00 100 99 100 2e-54 - PDB 1DUZ "B Chain B, Human Class I HistocompatibilityAntigen (Hla-A 0201) In Complex With A Nonameric PeptideFrom Htlv-1 Tax Protein" 100.00 100 99 100 2e-54 - PDB 1EEY "B Chain B, Crystal Structure Determination OfHla A2 Complexed To Peptide Gp2 With The Substitution(I2lV5LL9V)" 100.00 100 99 100 2e-54 - PDB 1EEZ "B Chain B, Crystal Structure Determination OfHla-A2.1 Complexed To Gp2 Peptide Variant(I2lV5L)" 100.00 100 99 100 2e-54 - PDB 1EFX "B Chain B, Structure Of A Complex Between TheHuman Natural Killer Cell Receptor Kir2dl2 And A Class IMhc Ligand Hla-Cw3" 100.00 100 99 100 2e-54 - PDB 1GZP "B Chain B, Cd1b In Complex With Gm2Ganglioside" 100.00 100 99 100 2e-54 - PDB 1GZQ "B Chain B, Cd1b In Complex WithPhophatidylinositol" 100.00 100 99 100 2e-54 - PDB 1HHG "B Chain B, Human Class I HistocompatibilityAntigen (Hla-A 0201) Complex With A Nonameric PeptideFrom Hiv-1 Gp120 Envelope Protein (Residues 195-207)" 100.00 100 99 100 2e-54 - PDB 1HHH "B Chain B, Human Class I HistocompatibilityAntigen (Hla-A 0201) Complex With A Decameric PeptideFrom Hepatitis B Nucleocapsid Protein (Residues 18-27)" 100.00 100 99 100 2e-54 - PDB 1HHI "B Chain B, Human Class I HistocompatibilityAntigen (Hla-A 0201) Complex With A Nonameric PeptideFrom Influenza A Matrix Protein M1 (Residues 58-66)" 100.00 100 99 100 2e-54 - PDB 1HHJ "B Chain B, Human Class I HistocompatibilityAntigen (Hla-A 0201) Complex With A Nonameric PeptideFrom Hiv-1 Reverse Transcriptase (Residues 309-317)" 100.00 100 99 100 2e-54 - PDB 1HHK "B Chain B, Human Class I HistocompatibilityAntigen (Hla-A 0201) Complex With A Nonameric PeptideFrom Htlv-1 Tax Protein (Residues 11-19)" 100.00 100 99 100 2e-54 - PDB 1I1F "B Chain B, Crystal Structure Of Human Class IMhc (Hla-A2.1) Complexed With Beta 2- Microglobulin AndHiv-Rt Variant Peptide I1y" 100.00 100 99 100 2e-54 - PDB 1I1Y "B Chain B, Crystal Structure Of Human Class IMhc (Hla-A2.1) Complexed With Beta 2-Microglobulin AndHiv-Rt Variant Peptide I1y" 100.00 100 99 100 2e-54 - PDB 1I4F "B Chain B, Crystal Structure OfHla-A0201MAGE-A4-Peptide Complex" 100.00 100 99 100 2e-54 - PDB 1I7R "B Chain B, Crystal Structure Of Class I Mhc A2In Complex With Peptide P1058" 100.00 100 99 100 2e-54 - PDB 1I7T "B Chain B, Crystal Structure Of Class I Mhc A2In Complex With Peptide P1049-5v" 100.00 100 99 100 2e-54 - PDB 1I7U "B Chain B, Crystal Structure Of Class I Mhc A2In Complex With Peptide P1049-6v" 100.00 100 99 100 2e-54 - PDB 1IM3 "B Chain B, Crystal Structure Of The HumanCytomegalovirus Protein Us2 Bound To The Mhc Class IMolecule Hla-A2TAX" 100.00 100 99 100 2e-54 - PDB 1IM9 "B Chain B, Crystal Structure Of The HumanNatural Killer Cell Inhibitory Receptor Kir2dl1 Bound ToIts Mhc Ligand Hla-Cw4" 100.00 100 99 100 2e-54 - PDB 1JF1 "B Chain B, Crystal Structure Of Hla-A20201 InComplex With A Decameric Altered Peptide Ligand From TheMart-1MELAN-A" 100.00 100 99 100 2e-54 - PDB 1JGD "B Chain B, Hla-B2709 Bound To Deca-PeptideS10r" 100.00 100 99 100 2e-54 - PDB 1JGE "B Chain B, Hla-B2705 Bound To Nona-Peptide M9" 100.00 100 99 100 2e-54 - PDB 1JHT "B Chain B, Crystal Structure Of Hla-A20201 InComplex With A Nonameric Altered Peptide Ligand(Algigiltv) From The Mart- 1MELAN-A." 100.00 100 99 100 2e-54 - PDB 1JNJ "A Chain A, Nmr Solution Structure Of The HumanBeta2-Microglobulin" 100.00 100 99 100 2e-54 - PDB 1K5N "B Chain B, Hla-B2709 Bound To Nona-Peptide M9" 100.00 100 99 100 2e-54 - PDB 1KPR "B Chain B, The Human Non-Classical MajorHistocompatibility Complex Molecule Hla-E" 100.00 100 99 100 2e-54 - PDB 1KTL "B Chain B, The Human Non-Classical MajorHistocompatibility Complex Molecule Hla-E" 100.00 100 99 100 2e-54 - PDB 1LDS "A Chain A, Crystal Structure Of MonomericHuman Beta-2-Microglobulin" 100.00 100 99 100 2e-54 - PDB 1LP9 "B Chain B, Xenoreactive Complex Ahiii 12.2 TcrBound To P1049HLA-A2.1" 100.00 100 99 100 2e-54 - PDB 1MHE "B Chain B, The Human Non-Classical MajorHistocompatibility Complex Molecule Hla-E" 100.00 100 99 100 2e-54 - PDB 1OF2 "B Chain B, Crystal Structure Of Hla-B2709Complexed With The Vasoactive Intestinal Peptide Type 1Receptor (Vipr) Peptide (Residues 400-408)" 100.00 100 99 100 2e-54 - PDB 1OGA "B Chain B, A Structural Basis ForImmunodominant Human T-Cell Receptor Recognition." 100.00 100 99 100 2e-54 - PDB 1OGT "B Chain B, Crystal Structure Of Hla-B2705Complexed With The Vasoactive Intestinal Peptide Type 1Receptor (Vipr) Peptide (Residues 400-408)" 100.00 100 99 100 2e-54 - PDB 1Q94 "B Chain B, Structures Of Hla-A1101 In ComplexWith Immunodominant Nonamer And Decamer Hiv-1 EpitopesClearly Reveal The Presence Of A Middle Anchor Residue" 100.00 100 99 100 2e-54 - PDB 1QEW "B Chain B, Human Class I HistocompatibilityAntigen (Hla-A 0201) Complex With A Nonameric PeptideFrom Melanoma-Associated Antigen 3 (Residues 271-279)" 100.00 100 99 100 2e-54 - PDB 1QR1 "B Chain B, Poor Binding Of A Her-2NEU EPITOPE(GP2) TO HLA-A2.1 Is Due To A Lack Of Interactions InThe Center Of The Peptide" 100.00 100 99 100 2e-54 - PDB 1QRN "B Chain B, Crystal Structure Of Human A6 TcrComplexed With Hla-A2 Bound To Altered Htlv-1 TaxPeptide P6a" 100.00 100 99 100 2e-54 - PDB 1QSE "B Chain B, Structure Of Human A6-Tcr Bound ToHla-A2 Complexed With Altered Htlv-1 Tax Peptide V7r" 100.00 100 99 100 2e-54 - PDB 1QSF "B Chain B, Structure Of A6-Tcr Bound To Hla-A2Complexed With Altered Htlv-1 Tax Peptide Y8a" 100.00 100 99 100 2e-54 - PDB 1QVO "B Chain B, Structures Of Hla-A1101 In ComplexWith Immunodominant Nonamer And Decamer Hiv-1 EpitopesClearly Reveal The Presence Of A Middle Anchor Residue" 100.00 100 99 100 2e-54 - PDB 1TMC "B Chain B, Truncated Human Class IHistocompatibility Antigen Hla-Aw68 Complexed With ADecameric Peptide (Evappeyhrk)" 100.00 100 99 100 2e-54 - PDB 1UQS "B Chain B, The Crystal Structure Of Human Cd1bWith A Bound Bacterial Glycolipid" 100.00 100 99 100 2e-54 - PDB 2CLR "B Chain B, Human Class I HistocompatibilityAntigen (Hla-A 0201) Complexed With A Decameric PeptideFrom Calreticulin" 100.00 100 99 100 2e-54 - PDB 1CE6 "B Chain B, Mhc Class I H-2db Complexed With ASendai Virus Nucleoprotein Peptide" 92.59 108 99 100 8e-54 - DBJ BAA35182.1 "beta 2-microglobulin [Homo sapiens]" 84.03 119 99 100 8e-54 - EMBL CAA23830.1 "beta-2 microglobulin [Homo sapiens]" 90.91 110 99 100 8e-54 - EMBL CAG33347.1 "B2M [Homo sapiens]" 84.03 119 98 100 2e-53 - GenBank AAA87972.1 beta-2-microglobulin 84.03 119 99 100 8e-54 - GenBank AAA88008.1 beta-2-microglobulin 84.03 119 99 100 8e-54 - GenBank AAD48083.1 "beta-2 microglobulin [Homo sapiens]" 84.03 119 99 100 8e-54 - GenBank AAG02006.1 "similar to Homo sapiens mRNA for beta2-microglobulin with GenBank Accession Number AB021288" 84.03 119 99 100 8e-54 - GenBank AAH32589.1 "Beta-2-microglobulin, precursor [Homosapiens]" 84.03 119 99 100 8e-54 - PIR I36963 "beta-2-microglobulin precursor - chimpanzee" 84.03 119 99 100 8e-54 - PIR I37063 "beta-2-microglobulin precursor - gorilla" 84.03 119 99 100 8e-54 - PIR MGHUB2 "beta-2-microglobulin precursor [validated] -human" 84.03 119 99 100 8e-54 - REF NP_004039.1 "beta-2-microglobulin precursor [Homosapiens]" 84.03 119 99 100 8e-54 - SWISS-PROT P61769 "B2MG_HUMAN Beta-2-microglobulin precursor(HDCMA22P)" 84.03 119 99 100 8e-54 - SWISS-PROT P61770 "B2MG_PANTR Beta-2-microglobulin precursor" 84.03 119 99 100 8e-54 - SWISS-PROT P61771 "B2MG_GORGO Beta-2-microglobulin precursor" 84.03 119 99 100 8e-54 - - stop_ - -save_ - - - ######################################## - # Molecular bond linkage definitions # - ######################################## - -save_crosslink_bond_definitions - _Saveframe_category crosslink_bonds - - - loop_ - _Bond_order - _Bond_type - _Atom_one_mol_system_component_name - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_atom_name - _Atom_two_mol_system_component_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_atom_name - - single disulfide "H31Ybeta2-microglobulin" 26 CYS SG "H31Ybeta2-microglobulin" 81 CYS SG - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $H31Ybeta2-m Human 9606 Eukaryota Metazoa Homo sapiens - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $H31Ybeta2-m 'recombinant technology' "E. coli" Escherichia coli . . - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $H31Ybeta2-m 0.8 mM . - "sodium phosphate" 70 mM . - "sodium chloride" 100 mM . - H2O 100 % . - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_FELIX - _Saveframe_category software - - _Name FELIX - _Version 2000 - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 500 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -1H-1H TOCSY -1H-1H NOESY -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_Ex-cond_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 6.5 0.1 n/a - temperature 303 0.1 K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - Dioxane H 1 'methylene protons' ppm 3.53 internal direct . . . 1.0 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_shift_set_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $Ex-cond_1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name "H31Ybeta2-microglobulin" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 4 ARG H H 9.34 0.02 1 - 2 4 ARG HA H 4.86 0.02 1 - 3 4 ARG HB3 H 2.25 0.02 1 - 4 4 ARG HD2 H 3.15 0.02 1 - 5 4 ARG HG2 H 1.75 0.02 1 - 6 5 THR H H 8.39 0.02 1 - 7 5 THR HA H 5.00 0.02 1 - 8 5 THR HB H 4.08 0.02 1 - 9 5 THR HG2 H 1.31 0.02 1 - 10 6 PRO HA H 4.39 0.02 1 - 11 6 PRO HB2 H 1.51 0.02 1 - 12 6 PRO HD2 H 3.62 0.02 2 - 13 6 PRO HD3 H 3.08 0.02 2 - 14 6 PRO HG2 H 1.10 0.02 2 - 15 6 PRO HG3 H 1.64 0.02 2 - 16 7 LYS H H 9.20 0.02 1 - 17 7 LYS HA H 4.49 0.02 1 - 18 7 LYS HB2 H 1.77 0.02 2 - 19 7 LYS HB3 H 1.51 0.02 2 - 20 7 LYS HG2 H 1.41 0.02 1 - 21 8 ILE H H 8.38 0.02 1 - 22 8 ILE HA H 4.73 0.02 1 - 23 8 ILE HB H 1.63 0.02 1 - 24 8 ILE HG12 H 1.31 0.02 1 - 25 8 ILE HG2 H 0.76 0.02 1 - 26 9 GLN H H 9.03 0.02 1 - 27 9 GLN HA H 4.92 0.02 1 - 28 9 GLN HB2 H 2.19 0.02 2 - 29 9 GLN HB3 H 2.35 0.02 2 - 30 9 GLN HE21 H 7.49 0.02 2 - 31 9 GLN HE22 H 6.79 0.02 2 - 32 9 GLN HG2 H 2.43 0.02 1 - 33 10 VAL H H 9.05 0.02 1 - 34 10 VAL HA H 5.32 0.02 1 - 35 10 VAL HB H 2.02 0.02 1 - 36 10 VAL HG1 H 0.91 0.02 2 - 37 10 VAL HG2 H 0.96 0.02 2 - 38 11 TYR H H 8.45 0.02 1 - 39 11 TYR HA H 5.30 0.02 1 - 40 11 TYR HB2 H 3.39 0.02 2 - 41 11 TYR HB3 H 3.10 0.02 2 - 42 11 TYR HD1 H 6.79 0.02 1 - 43 11 TYR HE1 H 6.58 0.02 1 - 44 12 SER H H 9.33 0.02 1 - 45 12 SER HA H 5.32 0.02 1 - 46 12 SER HB2 H 3.67 0.02 2 - 47 12 SER HB3 H 4.44 0.02 2 - 48 13 ARG H H 8.84 0.02 1 - 49 13 ARG HA H 3.92 0.02 1 - 50 13 ARG HB2 H 1.98 0.02 2 - 51 13 ARG HB3 H 1.73 0.02 2 - 52 13 ARG HG2 H 1.38 0.02 1 - 53 14 HIS H H 8.31 0.02 1 - 54 14 HIS HA H 5.33 0.02 1 - 55 14 HIS HB2 H 3.23 0.02 2 - 56 14 HIS HB3 H 2.89 0.02 2 - 57 14 HIS HD2 H 7.06 0.02 1 - 58 14 HIS HE1 H 7.84 0.02 1 - 59 15 PRO HA H 4.50 0.02 1 - 60 15 PRO HB2 H 1.92 0.02 2 - 61 15 PRO HB3 H 2.42 0.02 2 - 62 15 PRO HD2 H 4.07 0.02 2 - 63 15 PRO HD3 H 3.81 0.02 2 - 64 15 PRO HG2 H 2.07 0.02 2 - 65 15 PRO HG3 H 2.24 0.02 2 - 66 16 ALA H H 9.03 0.02 1 - 67 16 ALA HA H 4.10 0.02 1 - 68 16 ALA HB H 1.67 0.02 1 - 69 17 GLU H H 8.86 0.02 1 - 70 17 GLU HA H 4.39 0.02 1 - 71 17 GLU HB2 H 1.85 0.02 1 - 72 17 GLU HG2 H 2.14 0.02 1 - 73 18 ASN H H 8.77 0.02 1 - 74 18 ASN HA H 4.47 0.02 1 - 75 18 ASN HB2 H 2.75 0.02 2 - 76 18 ASN HB3 H 2.67 0.02 2 - 77 18 ASN HD21 H 7.53 0.02 2 - 78 18 ASN HD22 H 7.12 0.02 2 - 79 19 GLY H H 8.82 0.02 1 - 80 19 GLY HA2 H 4.17 0.02 2 - 81 19 GLY HA3 H 3.51 0.02 2 - 82 20 LYS H H 7.84 0.02 1 - 83 20 LYS HA H 4.64 0.02 1 - 84 20 LYS HB2 H 1.82 0.02 2 - 85 20 LYS HB3 H 1.76 0.02 2 - 86 20 LYS HD2 H 1.57 0.02 1 - 87 20 LYS HE2 H 2.91 0.02 1 - 88 20 LYS HG2 H 1.29 0.02 1 - 89 21 SER H H 8.35 0.02 1 - 90 21 SER HA H 4.24 0.02 1 - 91 21 SER HB2 H 3.73 0.02 1 - 92 22 ASN H H 8.89 0.02 1 - 93 22 ASN HA H 4.88 0.02 1 - 94 22 ASN HB2 H 2.54 0.02 2 - 95 22 ASN HB3 H 2.72 0.02 2 - 96 23 PHE H H 10.33 0.02 1 - 97 23 PHE HA H 5.42 0.02 1 - 98 23 PHE HB2 H 2.67 0.02 2 - 99 23 PHE HB3 H 2.62 0.02 2 - 100 23 PHE HD1 H 7.00 0.02 1 - 101 23 PHE HE1 H 7.32 0.02 1 - 102 23 PHE HZ H 7.39 0.02 1 - 103 24 LEU H H 8.98 0.02 1 - 104 24 LEU HA H 3.68 0.02 1 - 105 24 LEU HB2 H 0.80 0.02 2 - 106 24 LEU HB3 H -0.82 0.02 2 - 107 24 LEU HD1 H -0.00 0.02 2 - 108 24 LEU HD2 H -0.57 0.02 2 - 109 24 LEU HG H 0.65 0.02 1 - 110 25 ASN H H 8.19 0.02 1 - 111 25 ASN HA H 5.37 0.02 1 - 112 25 ASN HB2 H 1.82 0.02 2 - 113 25 ASN HB3 H 1.39 0.02 2 - 114 26 CYS H H 9.63 0.02 1 - 115 26 CYS HA H 5.11 0.02 1 - 116 26 CYS HB2 H 2.52 0.02 2 - 117 26 CYS HB3 H 3.27 0.02 2 - 118 27 TYR H H 9.66 0.02 1 - 119 27 TYR HA H 5.40 0.02 1 - 120 27 TYR HB2 H 3.21 0.02 1 - 121 27 TYR HD1 H 7.18 0.02 1 - 122 27 TYR HE1 H 6.64 0.02 1 - 123 28 VAL H H 8.81 0.02 1 - 124 28 VAL HA H 5.12 0.02 1 - 125 28 VAL HB H 1.92 0.02 1 - 126 28 VAL HG1 H 0.73 0.02 2 - 127 28 VAL HG2 H 0.89 0.02 2 - 128 29 SER H H 8.99 0.02 1 - 129 29 SER HA H 5.66 0.02 1 - 130 29 SER HB2 H 3.81 0.02 2 - 131 29 SER HB3 H 3.36 0.02 2 - 132 36 ILE H H 7.94 0.02 1 - 133 36 ILE HA H 4.56 0.02 1 - 134 36 ILE HB H 1.35 0.02 1 - 135 36 ILE HD1 H -0.53 0.02 1 - 136 36 ILE HG13 H 0.63 0.02 2 - 137 36 ILE HG12 H 1.49 0.02 2 - 138 36 ILE HG2 H 0.58 0.02 1 - 139 37 GLU H H 8.02 0.02 1 - 140 37 GLU HA H 4.56 0.02 1 - 141 37 GLU HB2 H 1.90 0.02 2 - 142 37 GLU HB3 H 1.71 0.02 2 - 143 37 GLU HG3 H 2.03 0.02 1 - 144 38 VAL H H 7.96 0.02 1 - 145 38 VAL HA H 4.62 0.02 1 - 146 38 VAL HB H 0.43 0.02 1 - 147 38 VAL HG1 H 0.23 0.02 2 - 148 38 VAL HG2 H 0.48 0.02 2 - 149 39 ASP H H 8.83 0.02 1 - 150 39 ASP HA H 4.93 0.02 1 - 151 39 ASP HB2 H 2.37 0.02 2 - 152 39 ASP HB3 H 2.16 0.02 2 - 153 40 LEU H H 9.04 0.02 1 - 154 40 LEU HA H 4.99 0.02 1 - 155 40 LEU HB2 H 1.67 0.02 2 - 156 40 LEU HB3 H 1.20 0.02 2 - 157 40 LEU HD1 H 0.73 0.02 1 - 158 41 LEU H H 8.97 0.02 1 - 159 41 LEU HA H 4.98 0.02 1 - 160 41 LEU HB2 H 1.56 0.02 2 - 161 41 LEU HB3 H 0.80 0.02 2 - 162 41 LEU HD1 H 0.38 0.02 2 - 163 41 LEU HD2 H 0.58 0.02 2 - 164 41 LEU HG H 1.19 0.02 1 - 165 42 LYS H H 8.82 0.02 1 - 166 42 LYS HA H 4.40 0.02 1 - 167 42 LYS HB2 H 1.72 0.02 2 - 168 42 LYS HG2 H 0.57 0.02 2 - 169 43 ASN H H 9.72 0.02 1 - 170 43 ASN HA H 4.34 0.02 1 - 171 43 ASN HB2 H 2.86 0.02 2 - 172 43 ASN HB3 H 2.92 0.02 2 - 173 43 ASN HD21 H 7.70 0.02 2 - 174 43 ASN HD22 H 7.97 0.02 2 - 175 44 GLY H H 8.80 0.02 1 - 176 44 GLY HA2 H 3.30 0.02 2 - 177 44 GLY HA3 H 4.15 0.02 2 - 178 45 GLU H H 7.81 0.02 1 - 179 45 GLU HA H 4.56 0.02 1 - 180 45 GLU HB2 H 1.93 0.02 2 - 181 45 GLU HB3 H 2.02 0.02 2 - 182 45 GLU HG2 H 2.15 0.02 2 - 183 45 GLU HG3 H 2.28 0.02 2 - 184 46 ARG H H 8.65 0.02 1 - 185 46 ARG HA H 4.15 0.02 1 - 186 46 ARG HB2 H 1.61 0.02 1 - 187 46 ARG HD2 H 3.10 0.02 1 - 188 46 ARG HD3 H 3.06 0.02 1 - 189 46 ARG HG2 H 1.53 0.02 2 - 190 46 ARG HG3 H 1.32 0.02 2 - 191 47 ILE H H 8.79 0.02 1 - 192 47 ILE HA H 3.97 0.02 1 - 193 47 ILE HB H 1.52 0.02 1 - 194 47 ILE HD1 H 0.84 0.02 1 - 195 47 ILE HG13 H 1.05 0.02 2 - 196 47 ILE HG12 H 1.69 0.02 2 - 197 47 ILE HG2 H 0.95 0.02 1 - 198 48 GLU H H 8.48 0.02 1 - 199 48 GLU HA H 4.16 0.02 1 - 200 48 GLU HB2 H 2.07 0.02 2 - 201 48 GLU HB3 H 2.00 0.02 2 - 202 48 GLU HG2 H 2.22 0.02 2 - 203 48 GLU HG3 H 2.35 0.02 2 - 204 49 LYS H H 7.96 0.02 1 - 205 49 LYS HA H 4.51 0.02 1 - 206 49 LYS HB2 H 1.93 0.02 2 - 207 49 LYS HB3 H 1.77 0.02 2 - 208 49 LYS HE2 H 3.12 0.02 2 - 209 49 LYS HE3 H 3.02 0.02 2 - 210 49 LYS HG2 H 1.38 0.02 2 - 211 49 LYS HG3 H 1.44 0.02 2 - 212 50 VAL H H 7.80 0.02 1 - 213 50 VAL HA H 4.39 0.02 1 - 214 50 VAL HB H 2.10 0.02 1 - 215 50 VAL HG1 H 1.01 0.02 2 - 216 50 VAL HG2 H 1.07 0.02 2 - 217 51 GLU H H 8.43 0.02 1 - 218 51 GLU HA H 4.46 0.02 1 - 219 51 GLU HB2 H 0.73 0.02 2 - 220 51 GLU HB3 H 1.55 0.02 2 - 221 51 GLU HG2 H 2.05 0.02 1 - 222 52 HIS H H 8.09 0.02 1 - 223 52 HIS HA H 5.48 0.02 1 - 224 52 HIS HB2 H 2.42 0.02 2 - 225 52 HIS HB3 H 1.96 0.02 2 - 226 52 HIS HD2 H 6.97 0.02 1 - 227 52 HIS HE1 H 8.47 0.02 1 - 228 53 SER H H 9.14 0.02 1 - 229 53 SER HA H 4.67 0.02 1 - 230 53 SER HB2 H 4.48 0.02 2 - 231 53 SER HB3 H 4.08 0.02 2 - 232 54 ASP H H 8.68 0.02 1 - 233 54 ASP HA H 4.79 0.02 1 - 234 54 ASP HB2 H 2.71 0.02 2 - 235 54 ASP HB3 H 2.57 0.02 2 - 236 55 LEU H H 8.72 0.02 1 - 237 55 LEU HA H 4.34 0.02 1 - 238 55 LEU HB2 H 1.84 0.02 1 - 239 55 LEU HD1 H 1.06 0.02 2 - 240 55 LEU HD2 H 0.94 0.02 2 - 241 55 LEU HG H 1.67 0.02 1 - 242 56 SER H H 8.10 0.02 1 - 243 56 SER HA H 4.80 0.02 1 - 244 56 SER HB2 H 3.39 0.02 2 - 245 56 SER HB3 H 2.69 0.02 2 - 246 57 PHE H H 8.18 0.02 1 - 247 57 PHE HA H 4.99 0.02 1 - 248 57 PHE HB2 H 2.59 0.02 1 - 249 57 PHE HD1 H 6.30 0.02 1 - 250 57 PHE HE1 H 6.88 0.02 1 - 251 57 PHE HZ H 6.82 0.02 1 - 252 59 LYS HA H 3.75 0.02 1 - 253 59 LYS HB2 H 1.71 0.02 1 - 254 59 LYS HD2 H 1.61 0.02 1 - 255 59 LYS HE2 H 2.95 0.02 1 - 256 59 LYS HG2 H 1.37 0.02 1 - 257 60 ASP H H 7.66 0.02 1 - 258 60 ASP HA H 4.35 0.02 1 - 259 60 ASP HB2 H 2.29 0.02 1 - 260 63 PHE HA H 5.32 0.02 1 - 261 63 PHE HB2 H 2.41 0.02 2 - 262 63 PHE HB3 H 1.52 0.02 2 - 263 63 PHE HD1 H 7.30 0.02 1 - 264 63 PHE HE1 H 7.21 0.02 1 - 265 64 TYR H H 8.23 0.02 1 - 266 64 TYR HA H 5.51 0.02 1 - 267 64 TYR HB2 H 3.03 0.02 2 - 268 64 TYR HB3 H 2.83 0.02 2 - 269 64 TYR HD1 H 7.04 0.02 1 - 270 64 TYR HE1 H 6.64 0.02 1 - 271 65 LEU H H 9.17 0.02 1 - 272 65 LEU HA H 4.63 0.02 1 - 273 65 LEU HB2 H 2.03 0.02 1 - 274 65 LEU HD1 H 1.05 0.02 2 - 275 65 LEU HD2 H 0.95 0.02 2 - 276 65 LEU HG H 1.77 0.02 1 - 277 66 LEU H H 8.14 0.02 1 - 278 66 LEU HA H 5.46 0.02 1 - 279 66 LEU HB3 H 1.96 0.02 1 - 280 66 LEU HD1 H 1.05 0.02 2 - 281 66 LEU HD2 H 0.78 0.02 2 - 282 66 LEU HG H 1.57 0.02 1 - 283 67 TYR H H 9.10 0.02 1 - 284 67 TYR HA H 5.35 0.02 1 - 285 67 TYR HB2 H 2.66 0.02 2 - 286 67 TYR HB3 H 3.04 0.02 2 - 287 67 TYR HD1 H 6.97 0.02 1 - 288 67 TYR HE1 H 6.64 0.02 1 - 289 68 TYR H H 8.92 0.02 1 - 290 68 TYR HA H 5.94 0.02 1 - 291 68 TYR HB2 H 2.65 0.02 2 - 292 68 TYR HB3 H 3.22 0.02 2 - 293 68 TYR HD1 H 6.68 0.02 1 - 294 68 TYR HE1 H 6.53 0.02 1 - 295 69 THR H H 8.30 0.02 1 - 296 69 THR HA H 4.84 0.02 1 - 297 69 THR HB H 4.10 0.02 1 - 298 69 THR HG2 H 0.93 0.02 1 - 299 70 GLU H H 8.48 0.02 1 - 300 70 GLU HA H 4.29 0.02 1 - 301 70 GLU HB2 H 1.81 0.02 2 - 302 70 GLU HB3 H 1.70 0.02 2 - 303 70 GLU HG2 H 1.87 0.02 1 - 304 71 PHE H H 8.74 0.02 1 - 305 71 PHE HA H 4.82 0.02 1 - 306 71 PHE HB2 H 2.79 0.02 2 - 307 71 PHE HB3 H 2.69 0.02 2 - 308 71 PHE HD1 H 6.19 0.02 1 - 309 71 PHE HZ H 5.69 0.02 1 - 310 72 THR H H 8.21 0.02 1 - 311 72 THR HA H 4.46 0.02 1 - 312 72 THR HB H 3.86 0.02 1 - 313 72 THR HG2 H 0.84 0.02 1 - 314 73 PRO HA H 4.57 0.02 1 - 315 73 PRO HB2 H 2.13 0.02 2 - 316 73 PRO HB3 H 2.39 0.02 2 - 317 73 PRO HD2 H 2.22 0.02 2 - 318 73 PRO HD3 H 3.96 0.02 2 - 319 73 PRO HG2 H 1.98 0.02 2 - 320 73 PRO HG3 H 1.40 0.02 2 - 321 74 THR H H 8.04 0.02 1 - 322 74 THR HA H 4.66 0.02 1 - 323 74 THR HB H 4.53 0.02 1 - 324 74 THR HG2 H 1.31 0.02 1 - 325 75 GLU H H 9.07 0.02 1 - 326 75 GLU HA H 4.19 0.02 1 - 327 75 GLU HB2 H 2.06 0.02 1 - 328 75 GLU HG2 H 2.26 0.02 2 - 329 75 GLU HG3 H 2.33 0.02 2 - 330 76 LYS H H 7.79 0.02 1 - 331 76 LYS HA H 4.43 0.02 1 - 332 76 LYS HB2 H 1.85 0.02 2 - 333 76 LYS HB3 H 1.76 0.02 2 - 334 76 LYS HD2 H 1.65 0.02 1 - 335 76 LYS HE2 H 2.97 0.02 1 - 336 76 LYS HG2 H 1.38 0.02 1 - 337 77 ASP H H 7.11 0.02 1 - 338 77 ASP HA H 5.11 0.02 1 - 339 77 ASP HB2 H 2.80 0.02 2 - 340 77 ASP HB3 H 2.14 0.02 2 - 341 78 GLU H H 8.60 0.02 1 - 342 78 GLU HA H 4.79 0.02 1 - 343 78 GLU HB2 H 1.97 0.02 2 - 344 78 GLU HB3 H 2.07 0.02 2 - 345 78 GLU HG3 H 2.35 0.02 1 - 346 79 TYR H H 9.48 0.02 1 - 347 79 TYR HA H 5.59 0.02 1 - 348 79 TYR HB2 H 2.81 0.02 2 - 349 79 TYR HB3 H 2.71 0.02 2 - 350 79 TYR HD1 H 7.07 0.02 1 - 351 79 TYR HE1 H 6.87 0.02 1 - 352 80 ALA H H 8.78 0.02 1 - 353 80 ALA HA H 5.03 0.02 1 - 354 80 ALA HB H 1.18 0.02 1 - 355 81 CYS H H 9.10 0.02 1 - 356 81 CYS HA H 5.11 0.02 1 - 357 81 CYS HB2 H 2.61 0.02 2 - 358 81 CYS HB3 H 3.04 0.02 2 - 359 82 ARG H H 9.39 0.02 1 - 360 82 ARG HA H 5.38 0.02 1 - 361 82 ARG HB2 H 1.78 0.02 2 - 362 82 ARG HB3 H 1.17 0.02 2 - 363 83 VAL H H 9.01 0.02 1 - 364 83 VAL HA H 4.96 0.02 1 - 365 83 VAL HB H 1.67 0.02 1 - 366 83 VAL HG1 H 0.58 0.02 2 - 367 83 VAL HG2 H 0.79 0.02 2 - 368 84 ASN H H 9.00 0.02 1 - 369 84 ASN HA H 5.17 0.02 1 - 370 84 ASN HB2 H 2.79 0.02 2 - 371 84 ASN HB3 H 2.37 0.02 2 - 372 84 ASN HD21 H 7.38 0.02 2 - 373 84 ASN HD22 H 6.61 0.02 2 - 374 85 HIS H H 7.72 0.02 1 - 375 85 HIS HA H 4.53 0.02 1 - 376 85 HIS HB2 H 2.88 0.02 2 - 377 85 HIS HB3 H 2.38 0.02 2 - 378 85 HIS HD2 H 7.52 0.02 1 - 379 85 HIS HE1 H 8.02 0.02 1 - 380 86 VAL H H 8.02 0.02 1 - 381 86 VAL HA H 3.96 0.02 1 - 382 86 VAL HB H 1.92 0.02 1 - 383 86 VAL HG1 H 0.53 0.02 2 - 384 86 VAL HG2 H 0.84 0.02 2 - 385 87 THR H H 7.53 0.02 1 - 386 87 THR HA H 4.12 0.02 1 - 387 87 THR HB H 4.48 0.02 1 - 388 87 THR HG1 H 7.65 0.02 1 - 389 87 THR HG2 H 1.44 0.02 1 - 390 88 LEU H H 8.01 0.02 1 - 391 88 LEU HA H 4.74 0.02 1 - 392 88 LEU HB2 H 2.01 0.02 1 - 393 88 LEU HD1 H 0.93 0.02 1 - 394 88 LEU HG H 1.70 0.02 1 - 395 89 SER HA H 4.23 0.02 1 - 396 89 SER HB2 H 3.95 0.02 1 - 397 90 GLN H H 7.53 0.02 1 - 398 90 GLN HA H 4.72 0.02 1 - 399 90 GLN HB2 H 2.14 0.02 2 - 400 90 GLN HB3 H 1.87 0.02 2 - 401 90 GLN HG2 H 2.27 0.02 2 - 402 90 GLN HG3 H 2.01 0.02 2 - 403 91 PRO HA H 4.48 0.02 1 - 404 91 PRO HB2 H 1.86 0.02 2 - 405 91 PRO HB3 H 1.44 0.02 2 - 406 91 PRO HD2 H 3.71 0.02 2 - 407 91 PRO HD3 H 3.50 0.02 2 - 408 91 PRO HG2 H 1.98 0.02 2 - 409 91 PRO HG3 H 1.77 0.02 2 - 410 92 LYS H H 8.71 0.02 1 - 411 92 LYS HA H 4.50 0.02 1 - 412 92 LYS HB2 H 1.70 0.02 2 - 413 92 LYS HB3 H 1.62 0.02 2 - 414 92 LYS HG2 H 1.40 0.02 2 - 415 92 LYS HG3 H 1.30 0.02 2 - 416 93 ILE H H 8.48 0.02 1 - 417 93 ILE HA H 4.78 0.02 1 - 418 93 ILE HB H 1.68 0.02 1 - 419 93 ILE HG2 H 0.60 0.02 1 - 420 93 ILE HD1 H 0.73 0.02 1 - 421 93 ILE HG12 H 1.40 0.02 1 - 422 94 VAL H H 9.04 0.02 1 - 423 94 VAL HA H 4.30 0.02 1 - 424 94 VAL HB H 1.86 0.02 1 - 425 94 VAL HG1 H 0.91 0.02 2 - 426 94 VAL HG2 H 1.02 0.02 2 - 427 95 LYS H H 8.78 0.02 1 - 428 95 LYS HA H 4.43 0.02 1 - 429 95 LYS HB2 H 1.82 0.02 2 - 430 95 LYS HG2 H 1.51 0.02 2 - 431 95 LYS HG3 H 1.43 0.02 2 - 432 96 TRP H H 8.68 0.02 1 - 433 96 TRP HA H 4.61 0.02 1 - 434 96 TRP HB2 H 3.47 0.02 2 - 435 96 TRP HB3 H 2.60 0.02 2 - 436 96 TRP HD1 H 7.11 0.02 1 - 437 96 TRP HE1 H 10.39 0.02 1 - 438 96 TRP HE3 H 7.96 0.02 1 - 439 96 TRP HH2 H 6.95 0.02 1 - 440 96 TRP HZ2 H 7.62 0.02 1 - 441 96 TRP HZ3 H 7.46 0.02 1 - 442 97 ASP H H 8.38 0.02 1 - 443 97 ASP HA H 4.46 0.02 1 - 444 97 ASP HB2 H 2.44 0.02 2 - 445 97 ASP HB3 H 2.72 0.02 2 - 446 98 ARG H H 7.45 0.02 1 - 447 98 ARG HA H 3.37 0.02 1 - 448 98 ARG HB2 H 1.38 0.02 2 - 449 98 ARG HB3 H 1.12 0.02 2 - 450 98 ARG HD2 H 2.94 0.02 1 - 451 98 ARG HG2 H 0.95 0.02 1 - 452 99 ASP H H 8.18 0.02 1 - 453 99 ASP HA H 4.62 0.02 1 - 454 99 ASP HB2 H 2.75 0.02 2 - 455 99 ASP HB3 H 2.58 0.02 2 - 456 100 MET H H 7.58 0.02 1 - 457 100 MET HA H 4.26 0.02 1 - 458 100 MET HB2 H 2.13 0.02 2 - 459 100 MET HB3 H 1.99 0.02 2 - 460 100 MET HG2 H 2.51 0.02 2 - 461 100 MET HG3 H 2.55 0.02 2 - - stop_ - -save_ - - -####################################### -# Cited references within the entry # -####################################### - -save_ref_1 - _Saveframe_category citation - - _PubMed_ID 11847272 - _Citation_full -; -Verdone G, Corazza A, Viglino P, Pettirossi F, Giorgetti S, Mangione P, Andreola A, -Stoppini M, Bellotti V, Esposito G. -Protein Sci 2002 11(3):487-99 -The solution structure of human beta2-microglobulin reveals the prodromes of its amyloid -transition. -; - -save_ - - -save_ref_2 - _Saveframe_category citation - - _PubMed_ID 10850793 - _Citation_full -; -Esposito G, Michelutti R, Verdone G, Viglino P, Hernandez H, Robinson CV, Amoresano A, -Dal Piaz F, Monti M, Pucci P, Mangione P, Stoppini M, Merlini G, Ferri G, Bellotti V. -Protein Sci 2000 9(5):831-45 -Removal of the N-terminal hexapeptide from human beta2-microglobulin facilitates protein -aggregation and fibril formation. -; - -save_ - diff --git a/train_model/shifts/bmr5888.str.corr b/train_model/shifts/bmr5888.str.corr deleted file mode 100644 index 9474204..0000000 --- a/train_model/shifts/bmr5888.str.corr +++ /dev/null @@ -1,1100 +0,0 @@ -data_5888 - -#Corrected using PDB structure: 1AR0A -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 4 K CA 49.35 55.54 -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 3 D CB 41.35 36.34 -#101 Q CB 38.75 33.14 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A 2.15 2.15 N/A 0.54 -0.02 -# -#bmr5888.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr5888.str file): -#HA CA CB CO N HN -#N/A +2.15 +2.15 N/A +0.54 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A +/-0.18 +/-0.21 N/A +/-0.30 +/-0.06 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A 0.967 0.992 N/A 0.863 0.733 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A 0.984 1.088 N/A 1.628 0.319 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Backbone 1H, 15N, CA and CB assignments for the W7A mutant of rat nuclear -transport factor 2 (NTF2) -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Morrison Jonathan . . - 2 Yang Ji-Chun . . - 3 Stewart Murray . . - 4 Neuhaus David . . - - stop_ - - _BMRB_accession_number 5888 - _BMRB_flat_file_name bmr5888.str - _Entry_type new - _Submission_date 2003-07-30 - _Accession_date 2003-07-30 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 136 - '15N chemical shifts' 129 - '13C chemical shifts' 237 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Solution NMR study of the interaction between NTF2 and nucleoporin FxFG repeats -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code . - _PubMed_ID 14556747 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Morrison Jonathan . . - 2 Yang Ji-Chun . . - 3 Stewart Murray . . - 4 Neuhaus David . . - - stop_ - - _Journal_abbreviation "J. Mol. Biol." - _Journal_volume 333 - _Journal_issue 3 - _Page_first 587 - _Page_last 603 - _Year 2003 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_NTF2_W7A - _Saveframe_category molecular_system - - _Mol_system_name "nuclear transport factor 2 W7A mutant" - _Abbreviation_common "NTF2 W7A" - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - "NTF2 W7A subunit 1" $NTF2_W7A - "NTF2 W7A subunit 2" $NTF2_W7A - - stop_ - - _System_physical_state native - _System_oligomer_state dimer - _System_paramagnetic no - _System_thiol_state 'all free' - - loop_ - _Magnetic_equivalence_ID - _Magnetically_equivalent_system_component - - 1 "NTF2 W7A subunit 1" - 1 "NTF2 W7A subunit 2" - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_NTF2_W7A - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "Nuclear transport factor 2 W7A mutant" - _Name_variant W7A - _Abbreviation_common "NTF2 W7A" - _Mol_thiol_state 'all free' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 127 - _Mol_residue_sequence -; -MGDKPIAEQIGSSFIQHYYQ -LFDNDRTQLGAIYIDASCLT -WEGQQFQGKAAIVEKLSSLP -FQKIQHSITAQDHQPTPDSC -IISMVVGQLKADEDPIMGFH -QMFLLKNINDAWVCTNDMFR -LALHNFG -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 GLY 3 ASP 4 LYS 5 PRO - 6 ILE 7 ALA 8 GLU 9 GLN 10 ILE - 11 GLY 12 SER 13 SER 14 PHE 15 ILE - 16 GLN 17 HIS 18 TYR 19 TYR 20 GLN - 21 LEU 22 PHE 23 ASP 24 ASN 25 ASP - 26 ARG 27 THR 28 GLN 29 LEU 30 GLY - 31 ALA 32 ILE 33 TYR 34 ILE 35 ASP - 36 ALA 37 SER 38 CYS 39 LEU 40 THR - 41 TRP 42 GLU 43 GLY 44 GLN 45 GLN - 46 PHE 47 GLN 48 GLY 49 LYS 50 ALA - 51 ALA 52 ILE 53 VAL 54 GLU 55 LYS - 56 LEU 57 SER 58 SER 59 LEU 60 PRO - 61 PHE 62 GLN 63 LYS 64 ILE 65 GLN - 66 HIS 67 SER 68 ILE 69 THR 70 ALA - 71 GLN 72 ASP 73 HIS 74 GLN 75 PRO - 76 THR 77 PRO 78 ASP 79 SER 80 CYS - 81 ILE 82 ILE 83 SER 84 MET 85 VAL - 86 VAL 87 GLY 88 GLN 89 LEU 90 LYS - 91 ALA 92 ASP 93 GLU 94 ASP 95 PRO - 96 ILE 97 MET 98 GLY 99 PHE 100 HIS - 101 GLN 102 MET 103 PHE 104 LEU 105 LEU - 106 LYS 107 ASN 108 ILE 109 ASN 110 ASP - 111 ALA 112 TRP 113 VAL 114 CYS 115 THR - 116 ASN 117 ASP 118 MET 119 PHE 120 ARG - 121 LEU 122 ALA 123 LEU 124 HIS 125 ASN - 126 PHE 127 GLY - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1QMA "A Chain A, Nuclear Transport Factor 2 (Ntf2)W7a Mutant" 100.79 126 100 100 4e-70 - PDB 1A2K "A Chain A, Gdpran-Ntf2 Complex" 100.00 127 99 99 7e-70 - PDB 1GY6 "A Chain A, Ntf2 From Rat, Ammonium SulphateConditions" 100.00 127 99 99 7e-70 - PDB 1OUN "A Chain A, Crystal Structure Of NuclearTransport Factor 2 (Ntf2)" 100.00 127 99 99 7e-70 - PDB 1AR0 "A Chain A, Nuclear Transport Factor 2 (Ntf2)E42k Mutant" 100.00 127 98 99 2e-69 - PDB 1ASK "A Chain A, Nuclear Transport Factor 2 (Ntf2)H66a Mutant" 100.00 127 98 98 10e-69 - PDB 1GY5 "A Chain A, D92n,D94n Double Point Mutant OfHuman Nuclear Transport Factor 2 (Ntf2)" 100.00 127 98 99 10e-69 - PDB 1JB2 "A Chain A, Crystal Structure Of Ntf2 M84eMutant" 100.00 127 98 98 2e-68 - PDB 1JB4 "A Chain A, Crystal Structure Of Ntf2 M102eMutant" 100.00 127 98 98 2e-68 - PDB 1JB5 "A Chain A, Crystal Structure Of Ntf2 M118eMutant" 100.00 127 98 98 2e-68 - DBJ BAB22117.1 "unnamed protein product [Mus musculus]" 100.00 127 99 99 7e-70 - DBJ BAB28283.1 "unnamed protein product [Mus musculus]" 100.00 127 99 99 7e-70 - DBJ BAB32122.1 "unnamed protein product [Mus musculus]" 100.00 127 99 99 7e-70 - DBJ BAC25936.1 "unnamed protein product [Mus musculus]" 100.00 127 99 99 7e-70 - DBJ BAC34511.1 "unnamed protein product [Mus musculus]" 100.00 127 99 99 7e-70 - EMBL CAA30278.1 "unnamed protein product [Homo sapiens]" 100.00 127 99 99 7e-70 - EMBL CAA62839.1 "nuclear transport factor 2 [Rattusnorvegicus]" 100.00 127 99 99 7e-70 - EMBL CAG33218.1 "NUTF2 [Homo sapiens]" 100.00 127 99 99 7e-70 - GenBank AAA85905.1 "nuclear transport factor 2" 100.00 127 99 99 7e-70 - GenBank AAH02348.1 "Nuclear transport factor 2 [Homosapiens]" 100.00 127 99 99 7e-70 - GenBank AAH03955.1 "Nuclear transport factor 2 [Musmusculus]" 100.00 127 99 99 7e-70 - GenBank AAH61569.1 "Unknown (protein for MGC:72930) [Rattusnorvegicus]" 100.00 127 99 99 7e-70 - PIR S00751 "placental protein 15 - human" 100.00 127 99 99 7e-70 - REF NP_005787.1 "nuclear transport factor 2; placentalprotein 15 [Homo sapiens]" 100.00 127 99 99 7e-70 - REF NP_080808.1 "nuclear transport factor 2 [Musmusculus]" 100.00 127 99 99 7e-70 - REF XP_214670.1 "similar to Nuclear transport factor 2(NTF-2) (Placental protein 15) (PP15) [Rattusnorvegicus]" 100.00 127 99 99 7e-70 - SWISS-PROT P61970 "NTF2_HUMAN Nuclear transport factor 2 (NTF-2)(Placental protein 15) (PP15)" 100.00 127 99 99 7e-70 - SWISS-PROT P61971 "NTF2_MOUSE Nuclear transport factor 2 (NTF-2)" 100.00 127 99 99 7e-70 - SWISS-PROT P61972 "NTF2_RAT Nuclear transport factor 2 (NTF-2)" 100.00 127 99 99 7e-70 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $NTF2_W7A 'Norway rat' 10116 Eukaryota Metazoa Rattus norvegicus - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $NTF2_W7A 'recombinant technology' . . . . . - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Concentration_min_value - _Concentration_max_value - _Isotopic_labeling - - $NTF2_W7A . mM 0.4 1 . - "sodium phosphate" 20 mM . . . - "sodium chloride" 50 mM . . . - - stop_ - -save_ - - -save_sample_2 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Concentration_min_value - _Concentration_max_value - _Isotopic_labeling - - $NTF2_W7A . mM 0.4 1 "[U-98% 15N]" - 'sodium phosphate' 20 mM . . . - 'sodium chloride' 50 mM . . . - - stop_ - -save_ - - -save_sample_3 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Concentration_min_value - _Concentration_max_value - _Isotopic_labeling - - $NTF2_W7A . mM 0.4 1 "[U-98% 13C; U-98% 15N]" - 'sodium phosphate' 20 mM . . . - 'sodium chloride' 50 mM . . . - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_xwin-nmr - _Saveframe_category software - - _Name xwin-nmr - _Version 2.6 - - loop_ - _Task - - processing - - stop_ - -save_ - - -save_sparky - _Saveframe_category software - - _Name sparky - _Version 3.91 - - loop_ - _Task - - "visualisation during assignment" - - stop_ - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 800 - -save_ - - -save_NMR_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DMX - _Field_strength 600 - -save_ - - -save_NMR_spectrometer_3 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DRX - _Field_strength 500 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -2D 15N-HSQC -2D 13C-HSQC -3D HNCACB -3D CBCA(CO)NH -3D HNHAHB -3D HBHA(CO)NH -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_Ex-cond_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 6.5 0.2 n/a - temperature 300 0.5 K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 - DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 - DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_shift_set_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - $sample_2 - $sample_3 - - stop_ - - _Sample_conditions_label $Ex-cond_1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name "NTF2 W7A subunit 1" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 2 GLY H H 8.62 0.02 1 - 2 2 GLY CA C 45.05 0.2 1 - 3 2 GLY N N 110.74 0.2 1 - 4 3 ASP H H 8.43 0.02 1 - 5 3 ASP CA C 54.05 0.2 1 - 6 3 ASP CB C 41.35 0.2 1 - 7 3 ASP N N 120.34 0.2 1 - 8 4 LYS H H 8.51 0.02 1 - 9 4 LYS CA C 49.35 0.2 1 - 10 4 LYS CB C 32.45 0.2 1 - 12 5 PRO CA C 62.75 0.2 1 - 13 5 PRO CB C 32.35 0.2 1 - 14 6 ILE H H 8.67 0.02 1 - 15 6 ILE CA C 63.05 0.2 1 - 16 6 ILE CB C 37.35 0.2 1 - 17 6 ILE N N 124.04 0.2 1 - 18 7 ALA H H 8.82 0.02 1 - 19 7 ALA CA C 55.05 0.2 1 - 20 7 ALA CB C 17.95 0.2 1 - 21 7 ALA N N 123.14 0.2 1 - 22 8 GLU H H 7.45 0.02 1 - 23 8 GLU CA C 57.95 0.2 1 - 24 8 GLU CB C 29.35 0.2 1 - 25 8 GLU N N 114.64 0.2 1 - 26 9 GLN H H 7.79 0.02 1 - 27 9 GLN HE21 H 7.32 0.02 2 - 28 9 GLN HE22 H 6.72 0.02 2 - 29 9 GLN CA C 59.15 0.2 1 - 30 9 GLN CB C 28.55 0.2 1 - 31 9 GLN N N 121.04 0.2 1 - 32 9 GLN NE2 N 110.90 0.2 1 - 33 10 ILE H H 8.04 0.02 1 - 34 10 ILE CA C 63.45 0.2 1 - 36 10 ILE N N 119.94 0.2 1 - 37 11 GLY H H 8.23 0.02 1 - 38 11 GLY CA C 47.05 0.2 1 - 39 11 GLY N N 108.44 0.2 1 - 40 12 SER H H 7.59 0.02 1 - 41 12 SER CA C 61.35 0.2 1 - 42 12 SER CB C 62.55 0.2 1 - 43 12 SER N N 115.24 0.2 1 - 44 13 SER H H 7.30 0.02 1 - 45 13 SER CA C 61.95 0.2 1 - 46 13 SER CB C 62.75 0.2 1 - 47 13 SER N N 118.44 0.2 1 - 48 14 PHE H H 8.31 0.02 1 - 49 14 PHE CA C 61.95 0.2 1 - 50 14 PHE CB C 38.95 0.2 1 - 51 14 PHE N N 123.94 0.2 1 - 52 15 ILE H H 8.65 0.02 1 - 53 15 ILE CA C 63.65 0.2 1 - 54 15 ILE CB C 36.85 0.2 1 - 55 15 ILE N N 117.64 0.2 1 - 56 16 GLN H H 7.79 0.02 1 - 57 16 GLN CA C 59.15 0.2 1 - 58 16 GLN CB C 28.15 0.2 1 - 59 16 GLN N N 119.24 0.2 1 - 60 17 HIS H H 7.66 0.02 1 - 61 17 HIS CA C 58.15 0.2 1 - 62 17 HIS CB C 28.75 0.2 1 - 63 17 HIS N N 118.14 0.2 1 - 64 18 TYR H H 8.71 0.02 1 - 65 18 TYR CA C 62.05 0.2 1 - 66 18 TYR CB C 37.95 0.2 1 - 67 18 TYR N N 120.44 0.2 1 - 68 19 TYR H H 8.10 0.02 1 - 69 19 TYR CA C 62.35 0.2 1 - 70 19 TYR CB C 36.85 0.2 1 - 71 19 TYR N N 115.04 0.2 1 - 72 20 GLN H H 7.73 0.02 1 - 73 20 GLN CA C 59.25 0.2 1 - 74 20 GLN CB C 27.95 0.2 1 - 75 20 GLN N N 120.44 0.2 1 - 76 21 LEU H H 7.92 0.02 1 - 77 21 LEU CA C 57.35 0.2 1 - 78 21 LEU CB C 41.45 0.2 1 - 79 21 LEU N N 119.54 0.2 1 - 80 22 PHE H H 8.85 0.02 1 - 81 22 PHE CA C 60.35 0.2 1 - 82 22 PHE CB C 38.85 0.2 1 - 83 22 PHE N N 120.54 0.2 1 - 84 23 ASP H H 8.32 0.02 1 - 85 23 ASP CA C 55.15 0.2 1 - 86 23 ASP CB C 39.25 0.2 1 - 87 23 ASP N N 114.44 0.2 1 - 88 24 ASN H H 7.74 0.02 1 - 89 24 ASN HD21 H 8.15 0.02 2 - 90 24 ASN HD22 H 7.22 0.02 2 - 91 24 ASN CA C 54.95 0.2 1 - 92 24 ASN CB C 41.35 0.2 1 - 93 24 ASN N N 117.84 0.2 1 - 94 24 ASN ND2 N 114.80 0.2 1 - 95 25 ASP H H 8.94 0.02 1 - 96 25 ASP CA C 53.85 0.2 1 - 97 25 ASP CB C 39.25 0.2 1 - 98 25 ASP N N 118.94 0.2 1 - 99 26 ARG H H 8.66 0.02 1 - 100 26 ARG CA C 58.35 0.2 1 - 101 26 ARG CB C 28.85 0.2 1 - 102 26 ARG N N 124.44 0.2 1 - 103 27 THR H H 8.03 0.02 1 - 104 27 THR CA C 64.25 0.2 1 - 105 27 THR CB C 68.35 0.2 1 - 106 27 THR N N 109.84 0.2 1 - 107 28 GLN H H 7.71 0.02 1 - 108 28 GLN HE21 H 7.62 0.02 2 - 109 28 GLN HE22 H 6.83 0.02 2 - 110 28 GLN CA C 55.55 0.2 1 - 111 28 GLN CB C 28.75 0.2 1 - 112 28 GLN N N 118.64 0.2 1 - 113 28 GLN NE2 N 113.20 0.2 1 - 114 29 LEU H H 7.30 0.02 1 - 115 29 LEU CA C 56.75 0.2 1 - 117 29 LEU N N 118.44 0.2 1 - 118 30 GLY H H 8.07 0.02 1 - 119 30 GLY CA C 47.95 0.2 1 - 120 30 GLY N N 104.84 0.2 1 - 121 31 ALA H H 7.21 0.02 1 - 122 31 ALA CA C 53.75 0.2 1 - 123 31 ALA CB C 19.25 0.2 1 - 124 31 ALA N N 118.14 0.2 1 - 125 32 ILE H H 7.67 0.02 1 - 126 32 ILE CA C 60.25 0.2 1 - 127 32 ILE CB C 37.65 0.2 1 - 128 32 ILE N N 111.64 0.2 1 - 129 33 TYR H H 7.25 0.02 1 - 130 33 TYR CA C 56.95 0.2 1 - 131 33 TYR CB C 42.15 0.2 1 - 132 33 TYR N N 117.34 0.2 1 - 133 34 ILE H H 9.06 0.02 1 - 134 34 ILE CA C 59.65 0.2 1 - 135 34 ILE CB C 42.05 0.2 1 - 136 34 ILE N N 111.94 0.2 1 - 137 35 ASP H H 8.87 0.02 1 - 138 35 ASP CA C 58.75 0.2 1 - 139 35 ASP CB C 39.55 0.2 1 - 140 35 ASP N N 122.94 0.2 1 - 141 36 ALA H H 7.85 0.02 1 - 142 36 ALA CA C 51.45 0.2 1 - 143 36 ALA CB C 18.75 0.2 1 - 144 36 ALA N N 118.34 0.2 1 - 145 37 SER H H 7.94 0.02 1 - 146 37 SER CA C 61.15 0.2 1 - 147 37 SER CB C 64.25 0.2 1 - 148 37 SER N N 117.04 0.2 1 - 149 38 CYS H H 8.13 0.02 1 - 150 38 CYS CA C 58.25 0.2 1 - 151 38 CYS CB C 30.35 0.2 1 - 152 38 CYS N N 120.94 0.2 1 - 153 39 LEU H H 8.85 0.02 1 - 154 39 LEU CA C 52.55 0.2 1 - 155 39 LEU CB C 47.85 0.2 1 - 156 39 LEU N N 127.84 0.2 1 - 157 40 THR H H 9.21 0.02 1 - 158 40 THR CA C 61.85 0.2 1 - 159 40 THR CB C 69.45 0.2 1 - 160 40 THR N N 123.84 0.2 1 - 161 41 TRP H H 9.74 0.02 1 - 162 41 TRP CA C 56.35 0.2 1 - 163 41 TRP CB C 30.75 0.2 1 - 164 41 TRP N N 128.94 0.2 1 - 165 42 GLU H H 8.87 0.02 1 - 166 42 GLU CA C 57.05 0.2 1 - 168 42 GLU N N 128.84 0.2 1 - 169 43 GLY H H 9.52 0.02 1 - 170 43 GLY CA C 45.85 0.2 1 - 171 43 GLY N N 104.84 0.2 1 - 172 44 GLN H H 7.87 0.02 1 - 173 44 GLN CA C 54.35 0.2 1 - 174 44 GLN CB C 30.25 0.2 1 - 175 44 GLN N N 121.74 0.2 1 - 176 45 GLN H H 8.69 0.02 1 - 177 45 GLN HE21 H 7.54 0.02 2 - 178 45 GLN HE22 H 6.82 0.02 2 - 179 45 GLN CA C 55.35 0.2 1 - 180 45 GLN CB C 31.45 0.2 1 - 181 45 GLN N N 125.24 0.2 1 - 182 45 GLN NE2 N 109.90 0.2 1 - 183 46 PHE H H 9.79 0.02 1 - 184 46 PHE CA C 57.35 0.2 1 - 185 46 PHE CB C 41.55 0.2 1 - 186 46 PHE N N 124.14 0.2 1 - 187 47 GLN H H 8.87 0.02 1 - 188 47 GLN CA C 55.25 0.2 1 - 190 47 GLN N N 122.94 0.2 1 - 191 48 GLY H H 8.75 0.02 1 - 192 48 GLY CA C 44.25 0.2 1 - 193 48 GLY N N 115.54 0.2 1 - 194 49 LYS H H 7.42 0.02 1 - 195 49 LYS CA C 60.75 0.2 1 - 196 49 LYS CB C 32.85 0.2 1 - 197 49 LYS N N 120.54 0.2 1 - 198 50 ALA H H 8.56 0.02 1 - 199 50 ALA CA C 55.45 0.2 1 - 200 50 ALA CB C 17.35 0.2 1 - 201 50 ALA N N 119.64 0.2 1 - 202 51 ALA H H 8.35 0.02 1 - 203 51 ALA CA C 54.45 0.2 1 - 204 51 ALA CB C 18.75 0.2 1 - 205 51 ALA N N 121.34 0.2 1 - 206 52 ILE H H 8.09 0.02 1 - 207 52 ILE CA C 65.95 0.2 1 - 208 52 ILE CB C 38.15 0.2 1 - 209 52 ILE N N 120.64 0.2 1 - 210 53 VAL H H 8.58 0.02 1 - 211 53 VAL CA C 66.65 0.2 1 - 212 53 VAL CB C 31.15 0.2 1 - 213 53 VAL N N 118.64 0.2 1 - 214 54 GLU H H 7.97 0.02 1 - 215 54 GLU CA C 59.25 0.2 1 - 216 54 GLU CB C 29.15 0.2 1 - 217 54 GLU N N 122.14 0.2 1 - 218 55 LYS H H 7.53 0.02 1 - 219 55 LYS CA C 57.25 0.2 1 - 220 55 LYS CB C 29.75 0.2 1 - 221 55 LYS N N 120.84 0.2 1 - 222 56 LEU H H 8.27 0.02 1 - 223 56 LEU CA C 57.05 0.2 1 - 224 56 LEU CB C 41.05 0.2 1 - 225 56 LEU N N 117.54 0.2 1 - 226 57 SER H H 8.35 0.02 1 - 227 57 SER CA C 61.35 0.2 1 - 228 57 SER CB C 62.75 0.2 1 - 229 57 SER N N 113.64 0.2 1 - 230 58 SER H H 7.45 0.02 1 - 231 58 SER CA C 58.35 0.2 1 - 232 58 SER CB C 63.95 0.2 1 - 233 58 SER N N 114.64 0.2 1 - 234 59 LEU H H 6.77 0.02 1 - 235 59 LEU CA C 52.95 0.2 1 - 236 59 LEU CB C 40.95 0.2 1 - 238 60 PRO CA C 63.65 0.2 1 - 239 60 PRO CB C 29.85 0.2 1 - 240 61 PHE H H 6.84 0.02 1 - 241 61 PHE CA C 54.35 0.2 1 - 242 61 PHE CB C 40.25 0.2 1 - 243 61 PHE N N 118.04 0.2 1 - 244 62 GLN H H 10.56 0.02 1 - 245 62 GLN CA C 57.25 0.2 1 - 246 62 GLN CB C 29.65 0.2 1 - 247 62 GLN N N 124.34 0.2 1 - 248 63 LYS H H 9.35 0.02 1 - 249 63 LYS CA C 54.75 0.2 1 - 250 63 LYS CB C 34.95 0.2 1 - 251 63 LYS N N 123.34 0.2 1 - 252 64 ILE H H 8.98 0.02 1 - 253 64 ILE CA C 59.05 0.2 1 - 254 64 ILE CB C 41.05 0.2 1 - 255 64 ILE N N 123.04 0.2 1 - 256 65 GLN H H 7.92 0.02 1 - 257 65 GLN CA C 53.75 0.2 1 - 258 65 GLN CB C 32.65 0.2 1 - 259 65 GLN N N 122.84 0.2 1 - 260 66 HIS H H 9.89 0.02 1 - 261 66 HIS CA C 56.45 0.2 1 - 262 66 HIS CB C 31.05 0.2 1 - 263 66 HIS N N 124.64 0.2 1 - 264 67 SER H H 9.34 0.02 1 - 265 67 SER CA C 56.85 0.2 1 - 266 67 SER CB C 64.35 0.2 1 - 267 67 SER N N 117.94 0.2 1 - 268 68 ILE H H 9.04 0.02 1 - 269 68 ILE CA C 61.15 0.2 1 - 270 68 ILE CB C 37.25 0.2 1 - 271 68 ILE N N 126.94 0.2 1 - 272 69 THR H H 9.18 0.02 1 - 273 69 THR CA C 63.85 0.2 1 - 274 69 THR CB C 68.35 0.2 1 - 275 69 THR N N 125.34 0.2 1 - 276 70 ALA H H 8.26 0.02 1 - 277 70 ALA CA C 51.65 0.2 1 - 278 70 ALA CB C 20.85 0.2 1 - 279 70 ALA N N 123.14 0.2 1 - 280 71 GLN H H 8.32 0.02 1 - 281 71 GLN HE21 H 8.86 0.02 2 - 282 71 GLN CA C 56.25 0.2 1 - 283 71 GLN CB C 32.75 0.2 1 - 284 71 GLN N N 114.44 0.2 1 - 285 71 GLN NE2 N 113.80 0.2 1 - 286 72 ASP H H 8.55 0.02 1 - 287 72 ASP CA C 52.95 0.2 1 - 288 72 ASP CB C 46.75 0.2 1 - 289 72 ASP N N 121.44 0.2 1 - 290 73 HIS H H 8.36 0.02 1 - 293 73 HIS N N 117.74 0.2 1 - 294 74 GLN H H 9.59 0.02 1 - 298 76 THR H H 8.43 0.02 1 - 300 77 PRO CA C 64.65 0.2 1 - 301 77 PRO CB C 32.05 0.2 1 - 302 78 ASP H H 7.50 0.02 1 - 303 78 ASP CA C 53.35 0.2 1 - 305 78 ASP N N 113.84 0.2 1 - 306 79 SER H H 8.16 0.02 1 - 307 79 SER CA C 60.55 0.2 1 - 308 79 SER N N 109.34 0.2 1 - 309 80 CYS H H 7.41 0.02 1 - 310 80 CYS CA C 58.15 0.2 1 - 311 80 CYS CB C 29.35 0.2 1 - 312 80 CYS N N 115.54 0.2 1 - 313 81 ILE H H 8.82 0.02 1 - 314 81 ILE CA C 60.25 0.2 1 - 315 81 ILE CB C 41.45 0.2 1 - 316 81 ILE N N 123.14 0.2 1 - 317 82 ILE H H 9.38 0.02 1 - 318 82 ILE CA C 58.85 0.2 1 - 319 82 ILE CB C 41.75 0.2 1 - 320 82 ILE N N 126.84 0.2 1 - 321 83 SER H H 9.10 0.02 1 - 322 83 SER CA C 58.25 0.2 1 - 323 83 SER CB C 66.85 0.2 1 - 324 83 SER N N 123.14 0.2 1 - 325 84 MET H H 9.02 0.02 1 - 326 84 MET CA C 54.75 0.2 1 - 327 84 MET CB C 37.65 0.2 1 - 328 84 MET N N 123.44 0.2 1 - 329 85 VAL H H 9.68 0.02 1 - 330 85 VAL CA C 60.45 0.2 1 - 331 85 VAL CB C 35.75 0.2 1 - 332 85 VAL N N 126.44 0.2 1 - 333 86 VAL H H 8.28 0.02 1 - 334 86 VAL CA C 59.15 0.2 1 - 336 86 VAL N N 122.44 0.2 1 - 337 87 GLY H H 7.20 0.02 1 - 338 87 GLY CA C 46.15 0.2 1 - 339 87 GLY N N 111.84 0.2 1 - 340 88 GLN H H 9.01 0.02 1 - 341 88 GLN CA C 53.75 0.2 1 - 342 88 GLN N N 118.84 0.2 1 - 343 89 LEU H H 9.79 0.02 1 - 344 89 LEU CA C 53.15 0.2 1 - 345 89 LEU CB C 45.25 0.2 1 - 346 89 LEU N N 122.34 0.2 1 - 347 90 LYS H H 8.23 0.02 1 - 348 90 LYS CA C 54.35 0.2 1 - 349 90 LYS CB C 35.05 0.2 1 - 350 90 LYS N N 124.84 0.2 1 - 351 91 ALA H H 9.08 0.02 1 - 352 91 ALA CA C 49.45 0.2 1 - 353 91 ALA CB C 19.95 0.2 1 - 354 91 ALA N N 134.94 0.2 1 - 355 92 ASP H H 9.02 0.02 1 - 356 92 ASP CA C 56.55 0.2 1 - 357 92 ASP CB C 39.75 0.2 1 - 358 92 ASP N N 120.64 0.2 1 - 359 93 GLU H H 8.28 0.02 1 - 361 93 GLU CB C 28.75 0.2 1 - 362 93 GLU N N 122.44 0.2 1 - 363 94 ASP H H 8.54 0.02 1 - 364 94 ASP CB C 39.15 0.2 1 - 366 95 PRO CA C 62.45 0.2 1 - 367 95 PRO CB C 31.85 0.2 1 - 368 96 ILE H H 8.28 0.02 1 - 369 96 ILE CA C 62.65 0.2 1 - 370 96 ILE CB C 38.45 0.2 1 - 371 96 ILE N N 122.44 0.2 1 - 372 97 MET H H 8.51 0.02 1 - 373 97 MET CA C 53.35 0.2 1 - 375 97 MET N N 124.34 0.2 1 - 376 98 GLY H H 8.61 0.02 1 - 377 98 GLY CA C 44.75 0.2 1 - 378 98 GLY N N 109.94 0.2 1 - 379 99 PHE H H 8.27 0.02 1 - 380 99 PHE CA C 56.15 0.2 1 - 381 99 PHE CB C 43.25 0.2 1 - 382 99 PHE N N 117.54 0.2 1 - 383 100 HIS H H 8.56 0.02 1 - 384 100 HIS CA C 53.15 0.2 1 - 385 100 HIS CB C 33.25 0.2 1 - 386 100 HIS N N 119.64 0.2 1 - 387 101 GLN H H 9.18 0.02 1 - 388 101 GLN HE21 H 11.11 0.02 2 - 389 101 GLN HE22 H 6.91 0.02 2 - 390 101 GLN CA C 53.15 0.2 1 - 391 101 GLN CB C 38.75 0.2 1 - 392 101 GLN N N 125.44 0.2 1 - 393 101 GLN NE2 N 122.90 0.2 1 - 394 102 MET H H 8.23 0.02 1 - 395 102 MET CA C 52.95 0.2 1 - 396 102 MET CB C 34.85 0.2 1 - 397 102 MET N N 124.84 0.2 1 - 398 103 PHE H H 8.80 0.02 1 - 399 103 PHE CA C 55.85 0.2 1 - 400 103 PHE CB C 43.65 0.2 1 - 401 103 PHE N N 117.84 0.2 1 - 402 104 LEU H H 8.87 0.02 1 - 403 104 LEU CA C 53.85 0.2 1 - 404 104 LEU CB C 46.05 0.2 1 - 405 104 LEU N N 122.94 0.2 1 - 406 105 LEU H H 9.79 0.02 1 - 407 105 LEU CA C 52.55 0.2 1 - 408 105 LEU CB C 45.15 0.2 1 - 409 105 LEU N N 126.24 0.2 1 - 410 106 LYS H H 9.40 0.02 1 - 411 106 LYS CA C 54.75 0.2 1 - 412 106 LYS CB C 38.35 0.2 1 - 413 106 LYS N N 122.94 0.2 1 - 414 107 ASN H H 8.38 0.02 1 - 415 107 ASN HD21 H 8.51 0.02 2 - 416 107 ASN HD22 H 6.29 0.02 2 - 417 107 ASN CA C 51.75 0.2 1 - 418 107 ASN CB C 37.65 0.2 1 - 419 107 ASN N N 126.94 0.2 1 - 420 107 ASN ND2 N 106.50 0.2 1 - 421 108 ILE H H 8.66 0.02 1 - 422 108 ILE CA C 59.95 0.2 1 - 423 108 ILE CB C 39.75 0.2 1 - 424 108 ILE N N 128.04 0.2 1 - 425 109 ASN H H 9.23 0.02 1 - 426 109 ASN CA C 54.25 0.2 1 - 427 109 ASN CB C 36.65 0.2 1 - 428 109 ASN N N 126.04 0.2 1 - 429 110 ASP H H 8.15 0.02 1 - 430 110 ASP CA C 55.55 0.2 1 - 431 110 ASP CB C 39.25 0.2 1 - 432 110 ASP N N 111.54 0.2 1 - 433 111 ALA H H 7.40 0.02 1 - 434 111 ALA CA C 50.65 0.2 1 - 435 111 ALA CB C 21.45 0.2 1 - 436 111 ALA N N 121.94 0.2 1 - 437 112 TRP H H 8.49 0.02 1 - 438 112 TRP CA C 57.25 0.2 1 - 439 112 TRP CB C 28.45 0.2 1 - 440 112 TRP N N 121.74 0.2 1 - 441 113 VAL H H 9.07 0.02 1 - 442 113 VAL CA C 58.75 0.2 1 - 443 113 VAL CB C 34.75 0.2 1 - 444 113 VAL N N 118.84 0.2 1 - 445 114 CYS H H 9.16 0.02 1 - 446 114 CYS CA C 57.55 0.2 1 - 447 114 CYS CB C 27.95 0.2 1 - 448 114 CYS N N 120.74 0.2 1 - 449 115 THR H H 9.31 0.02 1 - 450 115 THR CA C 63.55 0.2 1 - 451 115 THR CB C 68.35 0.2 1 - 452 115 THR N N 118.94 0.2 1 - 453 116 ASN H H 7.92 0.02 1 - 454 116 ASN HD21 H 8.60 0.02 2 - 455 116 ASN HD22 H 6.14 0.02 2 - 456 116 ASN CA C 54.55 0.2 1 - 457 116 ASN CB C 41.25 0.2 1 - 458 116 ASN N N 124.34 0.2 1 - 459 116 ASN ND2 N 110.70 0.2 1 - 460 117 ASP H H 8.71 0.02 1 - 461 117 ASP CA C 52.75 0.2 1 - 462 117 ASP CB C 45.55 0.2 1 - 463 117 ASP N N 126.34 0.2 1 - 464 118 MET H H 8.95 0.02 1 - 465 118 MET CA C 55.15 0.2 1 - 466 118 MET CB C 37.75 0.2 1 - 467 118 MET N N 126.64 0.2 1 - 468 119 PHE H H 8.95 0.02 1 - 469 119 PHE CA C 56.95 0.2 1 - 470 119 PHE CB C 44.25 0.2 1 - 471 119 PHE N N 121.74 0.2 1 - 472 120 ARG H H 8.17 0.02 1 - 473 120 ARG CA C 54.35 0.2 1 - 474 120 ARG CB C 34.75 0.2 1 - 475 120 ARG N N 130.54 0.2 1 - 476 121 LEU H H 8.95 0.02 1 - 477 121 LEU CA C 54.15 0.2 1 - 478 121 LEU CB C 42.95 0.2 1 - 479 121 LEU N N 124.64 0.2 1 - 480 122 ALA H H 8.16 0.02 1 - 481 122 ALA CA C 50.95 0.2 1 - 482 122 ALA CB C 19.05 0.2 1 - 483 122 ALA N N 124.84 0.2 1 - 484 123 LEU H H 8.11 0.02 1 - 485 123 LEU CA C 54.75 0.2 1 - 486 123 LEU CB C 42.15 0.2 1 - 487 123 LEU N N 122.14 0.2 1 - 488 124 HIS H H 8.35 0.02 1 - 489 124 HIS CA C 54.95 0.2 1 - 490 124 HIS CB C 29.95 0.2 1 - 491 124 HIS N N 119.14 0.2 1 - 492 125 ASN H H 8.25 0.02 1 - 493 125 ASN CA C 52.75 0.2 1 - 494 125 ASN CB C 38.75 0.2 1 - 495 125 ASN N N 119.94 0.2 1 - 496 126 PHE H H 8.28 0.02 1 - 497 126 PHE CA C 57.25 0.2 1 - 499 126 PHE N N 120.94 0.2 1 - 500 127 GLY H H 8.02 0.02 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr5908.str.corr b/train_model/shifts/bmr5908.str.corr deleted file mode 100644 index effe538..0000000 --- a/train_model/shifts/bmr5908.str.corr +++ /dev/null @@ -1,902 +0,0 @@ -data_5908 - -#Corrected using PDB structure: 1WTQA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A N/A N/A N/A 0.16 0.06 -# -#bmr5908.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr5908.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A +0.16 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A N/A N/A N/A +/-0.39 +/-0.07 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A N/A N/A N/A 0.882 0.757 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A N/A N/A N/A 1.509 0.279 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Backbone 1HN and 15N Chemical Shift Assignments for Sac7d V30I -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Clark Andrew T. . - 2 McCrary Bradford S. . - 3 Edmondson Stephen P. . - 4 Shriver John W. . - - stop_ - - _BMRB_accession_number 5908 - _BMRB_flat_file_name bmr5908.str - _Entry_type new - _Submission_date 2003-08-19 - _Accession_date 2003-08-19 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 67 - '15N chemical shifts' 66 - - stop_ - - loop_ - _Related_BMRB_accession_number - _Relationship - - 5905 "Sac7d monomer" - 5909 "Sso7d monomer" - 5910 "Sso7d monomer mutant" - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Thermodynamics of Hydrophobic Core Packing in the Thermophile Proteins Sac7d and - Sso7d -; - _Citation_status 'in preparation' - _Citation_type journal - _MEDLINE_UI_code . - _PubMed_ID . - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Clark Andrew T. . - 2 McCrary Bradford S. . - 3 Edmondson Stephen P. . - 4 Shriver John W. . - - stop_ - - _Journal_abbreviation "J. Mol. Biol." - _Journal_volume ? - _Journal_issue ? - _Page_first ? - _Page_last ? - _Year ? - - loop_ - _Keyword - - "hyperthermophile" - "Sulfolobus" - "calorimetry" - "nuclear magnetic resonance" - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_Sac7d - _Saveframe_category molecular_system - - _Mol_system_name "Sac7d V30I monomer" - _Abbreviation_common Sac7d - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - "Sac7d V30I subunit 1" $Sac7d - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'not present' - - loop_ - _Biological_function - - "DNA-binding protein" - "chromatin protein" - "function unknown" - - stop_ - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1SAP ? . - PDB 1AZP ? . - PDB 1AZQ ? . - PDB 1C8C ? . - PDB 1CA5 ? . - PDB 1CA6 ? . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_Sac7d - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common Sac7d - _Name_variant . - _Abbreviation_common Sac7d - _Molecular_mass 7623 - _Mol_thiol_state 'not present' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 66 - _Mol_residue_sequence -; -MVKVKFKYKGEEKEVDTSKI -KKVWRVGKMISFTYDDNGKT -GRGAVSEKDAPKELLDMLAR -AEREKK -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 VAL 3 LYS 4 VAL 5 LYS - 6 PHE 7 LYS 8 TYR 9 LYS 10 GLY - 11 GLU 12 GLU 13 LYS 14 GLU 15 VAL - 16 ASP 17 THR 18 SER 19 LYS 20 ILE - 21 LYS 22 LYS 23 VAL 24 TRP 25 ARG - 26 VAL 27 GLY 28 LYS 29 MET 30 ILE - 31 SER 32 PHE 33 THR 34 TYR 35 ASP - 36 ASP 37 ASN 38 GLY 39 LYS 40 THR - 41 GLY 42 ARG 43 GLY 44 ALA 45 VAL - 46 SER 47 GLU 48 LYS 49 ASP 50 ALA - 51 PRO 52 LYS 53 GLU 54 LEU 55 LEU - 56 ASP 57 MET 58 LEU 59 ALA 60 ARG - 61 ALA 62 GLU 63 ARG 64 GLU 65 LYS - 66 LYS - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-05-28 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1AZP "A Chain A, Hyperthermophile ChromosomalProtein Sac7d Bound With Kinked Dna Duplex" 100.00 66 98 100 6e-31 - PDB 1AZQ "A Chain A, Hyperthermophile ChromosomalProtein Sac7d Bound With Kinked Dna Duplex" 100.00 66 98 100 6e-31 - PDB 1CA5 "A Chain A, Intercalation Site OfHyperthermophile Chromosomal Protein Sso7dSAC7D BOUNDTO DNA" 100.00 66 98 100 6e-31 - PDB 1CA6 "A Chain A, Intercalation Site OfHyperthermophile Chromosomal Protein Sso7dSAC7D BOUNDTO DNA" 100.00 66 98 100 6e-31 - PDB 1SAP "Hyperthermophile Protein, Relaxation MatrixRefinement Structure" 100.00 66 98 100 2e-30 - GenBank AAA80315.1 "DNA-binding protein" 100.00 66 98 100 6e-31 - PIR A27749 "DNA-binding protein 7a - Sulfolobusacidocaldarius" 108.20 61 98 100 5e-28 - SWISS-PROT P13123 "DN71_SULAC DNA-binding proteins 7a/7b/7d (7kDa DNA-binding proteins a/b/d) (Sac7a) (Sac7b) (Sac7d)" 100.00 66 98 100 6e-31 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $Sac7d 'Sulfolobus acidocaldarius Brock et al.' 2285 Archaea . Sulfolobus acidocaldarius - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $Sac7d 'recombinant technology' . . . . . - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_Sac7d_V30I - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Concentration_min_value - _Concentration_max_value - _Isotopic_labeling - - $Sac7d 1.18 mM 1 1.5 "[U-98% 15N]" - KCl 0.3 M . . . - H2O 90 % . . . - D2O 10 % . . . - DSS 100 uM . . . - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_NMRPipe - _Saveframe_category software - - _Name NMRPipe - _Version . - - loop_ - _Task - - "data processing" - "transformation" - "referencing" - - stop_ - -save_ - - -save_NMRView - _Saveframe_category software - - _Name NMRView - _Version 5 - - loop_ - _Task - - "sequential assignments" - - stop_ - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model VXR-S - _Field_strength 500 - -save_ - - -save_NMR_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model INOVA - _Field_strength 500 - -save_ - - -save_NMR_spectrometer_3 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model INOVA - _Field_strength 800 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -1H,15N HSQC -3D HSQC-TOCSY -3D HSQC-NOESY -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conds - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 4.06 0.1 n/a - temperature 303 1 K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 - DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_V30I_shift_set_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $Sac7d_V30I - - stop_ - - _Sample_conditions_label $sample_conds - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name "Sac7d V30I subunit 1" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 2 VAL H H 8.68 0.01 1 - 2 2 VAL N N 124.13 0.05 1 - 3 3 LYS H H 8.42 0.01 1 - 4 3 LYS N N 124.04 0.05 1 - 5 4 VAL H H 8.88 0.01 1 - 6 4 VAL N N 121.72 0.05 1 - 7 5 LYS H H 8.49 0.01 1 - 8 5 LYS N N 128.00 0.05 1 - 9 6 PHE H H 8.68 0.01 1 - 10 6 PHE N N 120.42 0.05 1 - 11 7 LYS H H 8.71 0.01 1 - 12 7 LYS N N 119.45 0.05 1 - 13 8 TYR H H 8.99 0.01 1 - 14 8 TYR N N 125.10 0.05 1 - 15 9 LYS H H 9.15 0.01 1 - 16 9 LYS N N 128.14 0.05 1 - 17 10 GLY H H 8.48 0.01 1 - 18 10 GLY N N 103.66 0.05 1 - 19 11 GLU H H 7.87 0.01 1 - 20 11 GLU N N 120.16 0.05 1 - 21 12 GLU H H 8.69 0.01 1 - 22 12 GLU N N 123.63 0.05 1 - 23 13 LYS H H 8.85 0.01 1 - 24 13 LYS N N 126.69 0.05 1 - 25 14 GLU H H 7.93 0.01 1 - 26 14 GLU N N 116.83 0.05 1 - 27 15 VAL H H 8.65 0.01 1 - 28 15 VAL N N 121.17 0.05 1 - 29 16 ASP H H 8.54 0.01 1 - 30 16 ASP N N 127.26 0.05 1 - 31 17 THR H H 8.79 0.01 1 - 32 17 THR N N 116.27 0.05 1 - 33 18 SER H H 8.62 0.01 1 - 34 18 SER N N 116.67 0.05 1 - 35 19 LYS H H 7.97 0.01 1 - 36 19 LYS N N 119.43 0.05 1 - 37 20 ILE H H 7.27 0.01 1 - 38 20 ILE N N 121.01 0.05 1 - 39 21 LYS H H 8.87 0.01 1 - 40 21 LYS N N 127.99 0.05 1 - 41 22 LYS H H 7.47 0.01 1 - 42 22 LYS N N 120.06 0.05 1 - 43 23 VAL H H 8.18 0.01 1 - 44 23 VAL N N 118.96 0.05 1 - 45 24 TRP H H 9.26 0.01 1 - 46 24 TRP N N 125.35 0.05 1 - 47 24 TRP NE1 N 129.28 0.05 1 - 48 24 TRP HE1 H 10.07 0.01 2 - 49 25 ARG H H 8.78 0.01 1 - 50 25 ARG N N 120.55 0.05 1 - 51 26 VAL H H 8.62 0.01 1 - 52 26 VAL N N 126.20 0.05 1 - 53 27 GLY H H 9.12 0.01 1 - 54 27 GLY N N 118.48 0.05 1 - 55 28 LYS H H 8.88 0.01 1 - 56 28 LYS N N 126.78 0.05 1 - 57 29 MET H H 8.18 0.01 1 - 58 29 MET N N 118.21 0.05 1 - 59 30 ILE H H 9.28 0.01 1 - 60 30 ILE N N 123.80 0.05 1 - 61 31 SER H H 8.72 0.01 1 - 62 31 SER N N 123.07 0.05 1 - 63 32 PHE H H 7.59 0.01 1 - 64 32 PHE N N 114.75 0.05 1 - 65 33 THR H H 8.93 0.01 1 - 66 33 THR N N 109.22 0.05 1 - 67 34 TYR H H 8.61 0.01 1 - 68 34 TYR N N 116.32 0.05 1 - 69 35 ASP H H 8.57 0.01 1 - 70 35 ASP N N 119.60 0.05 1 - 71 36 ASP H H 8.92 0.01 1 - 72 36 ASP N N 127.27 0.05 1 - 73 37 ASN H H 8.69 0.01 1 - 74 37 ASN N N 120.61 0.05 1 - 75 37 ASN ND2 N 113.13 0.05 1 - 76 37 ASN HD21 H 7.59 0.01 2 - 77 37 ASN HD22 H 6.91 0.01 2 - 78 38 GLY H H 8.79 0.01 1 - 79 38 GLY N N 106.31 0.05 1 - 80 39 LYS H H 7.49 0.01 1 - 81 39 LYS N N 120.28 0.05 1 - 82 40 THR H H 8.61 0.01 1 - 83 40 THR N N 118.51 0.05 1 - 84 41 GLY H H 8.53 0.01 1 - 85 41 GLY N N 115.48 0.05 1 - 86 42 ARG H H 7.72 0.01 1 - 87 42 ARG N N 118.13 0.05 1 - 88 43 GLY H H 7.72 0.01 1 - 89 43 GLY N N 107.48 0.05 1 - 90 44 ALA H H 6.73 0.01 1 - 91 44 ALA N N 117.63 0.05 1 - 92 45 VAL H H 9.04 0.01 1 - 93 45 VAL N N 116.60 0.05 1 - 94 46 SER H H 9.03 0.01 1 - 95 46 SER N N 121.64 0.05 1 - 96 47 GLU H H 8.80 0.01 1 - 97 47 GLU N N 124.02 0.05 1 - 98 48 LYS H H 8.11 0.01 1 - 99 48 LYS N N 116.32 0.05 1 - 100 49 ASP H H 7.56 0.01 1 - 101 49 ASP N N 116.80 0.05 1 - 102 50 ALA H H 7.43 0.01 1 - 104 52 LYS H H 8.99 0.01 1 - 105 52 LYS N N 125.39 0.05 1 - 106 53 GLU H H 9.54 0.01 1 - 107 53 GLU N N 116.42 0.05 1 - 108 54 LEU H H 7.28 0.01 1 - 109 54 LEU N N 117.16 0.05 1 - 110 55 LEU H H 7.42 0.01 1 - 111 55 LEU N N 119.34 0.05 1 - 112 56 ASP H H 8.78 0.01 1 - 113 56 ASP N N 120.76 0.05 1 - 114 57 MET H H 7.63 0.01 1 - 115 57 MET N N 119.91 0.05 1 - 116 58 LEU H H 7.97 0.01 1 - 117 58 LEU N N 121.36 0.05 1 - 118 59 ALA H H 8.04 0.01 1 - 119 59 ALA N N 121.13 0.05 1 - 120 60 ARG H H 7.83 0.01 1 - 121 60 ARG N N 117.27 0.05 1 - 122 61 ALA H H 7.96 0.01 1 - 123 61 ALA N N 122.44 0.05 1 - 124 62 GLU H H 8.24 0.01 1 - 125 62 GLU N N 116.80 0.05 1 - 126 63 ARG H H 7.80 0.01 1 - 127 63 ARG N N 119.21 0.05 1 - 128 64 GLU H H 7.90 0.01 1 - 129 64 GLU N N 119.43 0.05 1 - 130 65 LYS H H 8.01 0.01 1 - 131 65 LYS N N 121.89 0.05 1 - 132 66 LYS H H 7.98 0.01 1 - - stop_ - -save_ - - -####################################### -# Cited references within the entry # -####################################### - -save_references_1 - _Saveframe_category citation - - _PubMed_ID 12666159 - _Citation_full -; -Bosch D, Campillo M, Pardo L. -J Comput Chem. 2003 Apr 30;24(6):682-91 -; - -save_ - - -save_references_2 - _Saveframe_category citation - - _PubMed_ID 12060682 - _Citation_full -; -Napoli A, Zivanovic Y, Bocs C, Buhler C, Rossi M, Forterre P, Ciaramella M. -Nucleic Acids Res. 2002 Jun 15;30(12):2656-62. -; - -save_ - - -save_references_3 - _Saveframe_category citation - - _PubMed_ID 11398456 - _Citation_full -; -Edmondson SP, Shriver JW. -Methods Enzymol. 2001;334:129-45. -; - -save_ - - -save_references_4 - _Saveframe_category citation - - _PubMed_ID 11106160 - _Citation_full -; -Bedell JL, McCrary BS, Edmondson SP, Shriver JW. -Protein Sci. 2000 Oct;9(10):1878-88. -; - -save_ - - -save_references_5 - _Saveframe_category citation - - _PubMed_ID 11031116 - _Citation_full -; -Su S, Gao YG, Robinson H, Liaw YC, Edmondson SP, Shriver JW, Wang AH. -J Mol Biol. 2000 Oct 27;303(3):395-403. -; - -save_ - - -save_references_6 - _Saveframe_category citation - - _PubMed_ID 10441118 - _Citation_full -; -Delaglio, F. et al. -J. Biomol. NMR 6, 277-293 (1995). -; - -save_ - - -save_references_7 - _Saveframe_category citation - - _PubMed_ID 10343384 - _Citation_full -; -Hunenberger PH, McCammon JA. -Biophys Chem. 1999 Apr 5;78(1-2):69-88. -; - -save_ - - -save_references_8 - _Saveframe_category citation - - _PubMed_ID 9917414 - _Citation_full -; -de Bakker PI, Hunenberger PH, McCammon JA. -J Mol Biol. 1999 Jan 29;285(4):1811-30. -; - -save_ - - -save_references_10 - _Saveframe_category citation - - _PubMed_ID 9731772 - _Citation_full -; -Gao YG, Su SY, Robinson H, Padmanabhan S, Lim L, McCrary BS, Edmondson SP, Shriver JW, Wang AH. -Nat Struct Biol. 1998 Sep;5(9):782-6. -; - -save_ - - -save_references_11 - _Saveframe_category citation - - _PubMed_ID 9515968 - _Citation_full -; -Robinson H, Gao YG, McCrary BS, Edmondson SP, Shriver JW, Wang AH. -Nature. 1998 Mar 12;392(6672):202-5. -; - -save_ - - -save_references_12 - _Saveframe_category citation - - _PubMed_ID 9514720 - _Citation_full -; -McCrary BS, Bedell J, Edmondson SP, Shriver JW. -J Mol Biol. 1998 Feb 13;276(1):203-24. -; - -save_ - - -save_references_13 - _Saveframe_category citation - - _PubMed_ID 9224936 - _Citation_full -; -Kulms D, Schafer G, Hahn U. -Biol Chem. 1997 Jun;378(6):545-51. -; - -save_ - - -save_references_14 - _Saveframe_category citation - - _PubMed_ID 8980686 - _Citation_full -; -McCrary BS, Edmondson SP, Shriver JW. -J Mol Biol. 1996 Dec 13;264(4):784-805. -; - -save_ - - -save_references_15 - _Saveframe_category citation - - _PubMed_ID 8672437 - _Citation_full -; -McAfee JG, Edmondson SP, Zegar I, Shriver JW. -Biochemistry. 1996 Apr 2;35(13):4034-45. -; - -save_ - - -save_references_16 - _Saveframe_category citation - - _PubMed_ID 7577913 - _Citation_full -; -Edmondson SP, Qiu L, Shriver JW. -Biochemistry. 1995 Oct 17;34(41):13289-304. -; - -save_ - - -save_references_17 - _Saveframe_category citation - - _PubMed_ID 7632679 - _Citation_full -; -McAfee JG, Edmondson SP, Datta PK, Shriver JW, Gupta R. -Biochemistry. 1995 Aug 8;34(31):10063-77. -; - -save_ - diff --git a/train_model/shifts/bmr5930.str.corr b/train_model/shifts/bmr5930.str.corr deleted file mode 100644 index 635a152..0000000 --- a/train_model/shifts/bmr5930.str.corr +++ /dev/null @@ -1,1278 +0,0 @@ -data_5930 - -#Corrected using PDB structure: 1ASS_ -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 78 C HA 5.61 4.86 -# 82 I HA 4.38 5.15 -# 97 A HA 6.24 5.18 -#128 V HA 4.72 4.01 -# -#After reference correction, the following residues still -#have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 91 A C 172.51 179.36 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -# 14 K H 10.56 8.01 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.02 0.11 N/A 0.31 -0.62 0.03 -# -#bmr5930.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr5930.str file): -#HA CA CB CO N HN -#N/A +0.11 N/A +0.31 -0.62 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 +/-0.14 N/A +/-0.11 +/-0.28 +/-0.05 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.769 0.958 N/A 0.807 0.872 0.589 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.163 0.880 N/A 0.646 1.712 0.307 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Backbone 1H, 15N, 13C Resonance Assignment of a-ADT -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 John Michael . . - 2 Heller Markus . . - 3 Coles Murray . . - 4 Bosch Gundula . . - 5 Baumeister Wolfgang . . - 6 Kessler Horst . . - - stop_ - - _BMRB_accession_number 5930 - _BMRB_flat_file_name bmr5930.str - _Entry_type new - _Submission_date 2003-09-02 - _Accession_date 2003-09-02 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 299 - '15N chemical shifts' 145 - '13C chemical shifts' 290 - - stop_ - - loop_ - _Related_BMRB_accession_number - _Relationship - - 5936 "chmeical shifts of b-ADT" - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Letter to the Editor: Backbone 1H, 15N and 13C resonance assignments of [agr]-ADT -and [bgr]-ADT -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code . - _PubMed_ID 15014236 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 John Michael . . - 2 Heller Markus . . - 3 Coles Murray . . - 4 Bosch Gundula . . - 5 Baumeister Wolfgang . . - 6 Kessler Horst . . - - stop_ - - _Journal_abbreviation "J. Biomol. NMR" - _Journal_volume 29 - _Journal_issue 2 - _Page_first 209 - _Page_last 210 - _Year 2004 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_aADT - _Saveframe_category molecular_system - - _Mol_system_name aADT - _Abbreviation_common aADT - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - aADT $aADT - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'all free' - - loop_ - _Biological_function - - chaperonin - - stop_ - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1ASS ? "PDB-entry is an XRAY structure" - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_aADT - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "apical domain of the Thermosome" - _Name_variant . - _Abbreviation_common aADT - _Mol_thiol_state 'all free' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 159 - _Mol_residue_sequence -; -MSGIVIDKEKVHSKMPDVVK -NAKIALIDSALEIKKTEIEA -KVQISDPSKIQDFLNQETNT -FKQMVEKIKKSGANVVLCQK -GIDDVAQHYLAKEGIYAVRR -VKKSDMEKLAKATGAKIVTD -LDDLTPSVLGEAETVEERKI -GDDRMTFVMGCKNHHHHHH -; - - loop_ - _Residue_seq_code - _Residue_author_seq_code - _Residue_label - - 1 213 MET 2 214 SER 3 215 GLY 4 216 ILE 5 217 VAL - 6 218 ILE 7 219 ASP 8 220 LYS 9 221 GLU 10 222 LYS - 11 223 VAL 12 224 HIS 13 225 SER 14 226 LYS 15 227 MET - 16 228 PRO 17 229 ASP 18 230 VAL 19 231 VAL 20 232 LYS - 21 233 ASN 22 234 ALA 23 235 LYS 24 236 ILE 25 237 ALA - 26 238 LEU 27 239 ILE 28 240 ASP 29 241 SER 30 242 ALA - 31 243 LEU 32 244 GLU 33 245 ILE 34 246 LYS 35 247 LYS - 36 248 THR 37 249 GLU 38 250 ILE 39 251 GLU 40 252 ALA - 41 253 LYS 42 254 VAL 43 255 GLN 44 256 ILE 45 257 SER - 46 258 ASP 47 259 PRO 48 260 SER 49 261 LYS 50 262 ILE - 51 263 GLN 52 264 ASP 53 265 PHE 54 266 LEU 55 267 ASN - 56 268 GLN 57 269 GLU 58 270 THR 59 271 ASN 60 272 THR - 61 273 PHE 62 274 LYS 63 275 GLN 64 276 MET 65 277 VAL - 66 278 GLU 67 279 LYS 68 280 ILE 69 281 LYS 70 282 LYS - 71 283 SER 72 284 GLY 73 285 ALA 74 286 ASN 75 287 VAL - 76 288 VAL 77 289 LEU 78 290 CYS 79 291 GLN 80 292 LYS - 81 293 GLY 82 294 ILE 83 295 ASP 84 296 ASP 85 297 VAL - 86 298 ALA 87 299 GLN 88 300 HIS 89 301 TYR 90 302 LEU - 91 303 ALA 92 304 LYS 93 305 GLU 94 306 GLY 95 307 ILE - 96 308 TYR 97 309 ALA 98 310 VAL 99 311 ARG 100 312 ARG - 101 313 VAL 102 314 LYS 103 315 LYS 104 316 SER 105 317 ASP - 106 318 MET 107 319 GLU 108 320 LYS 109 321 LEU 110 322 ALA - 111 323 LYS 112 324 ALA 113 325 THR 114 326 GLY 115 327 ALA - 116 328 LYS 117 329 ILE 118 330 VAL 119 331 THR 120 332 ASP - 121 333 LEU 122 334 ASP 123 335 ASP 124 336 LEU 125 337 THR - 126 338 PRO 127 339 SER 128 340 VAL 129 341 LEU 130 342 GLY - 131 343 GLU 132 344 ALA 133 345 GLU 134 346 THR 135 347 VAL - 136 348 GLU 137 349 GLU 138 350 ARG 139 351 LYS 140 352 ILE - 141 353 GLY 142 354 ASP 143 355 ASP 144 356 ARG 145 357 MET - 146 358 THR 147 359 PHE 148 360 VAL 149 361 MET 150 362 GLY - 151 363 CYS 152 364 LYS 153 365 ASN 154 1 HIS 155 2 HIS - 156 3 HIS 157 4 HIS 158 5 HIS 159 6 HIS - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-05-13 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1ASS "Apical Domain Of The Chaperonin FromThermoplasma Acidophilum" 100.00 159 100 100 10e-86 - PDB 1ASX "Apical Domain Of The Chaperonin FromThermoplasma Acidophilum" 100.00 159 100 100 10e-86 - PDB 1A6D "A Chain A, Thermosome From T. Acidophilum" 29.17 545 99 100 10e-80 - PDB 1A6E "A Chain A, Thermosome - Mg-Adp-Alf3 Complex" 29.17 545 99 100 10e-80 - EMBL CAA86610.1 "thermosome alpha-subunit [Thermoplasmaacidophilum]" 29.17 545 99 100 10e-80 - EMBL CAC12109.1 "thermosome, alpha chain [Thermoplasmaacidophilum]" 28.96 549 99 100 10e-80 - PIR S53816 "thermosome alpha chain - Thermoplasmaacidophilum" 29.17 545 99 100 10e-80 - REF NP_394440.1 "thermosome, alpha chain [Thermoplasmaacidophilum DSM 1728]" 28.96 549 99 100 10e-80 - SWISS-PROT P48424 "THSA_THEAC Thermosome alpha subunit(Thermosome subunit 1) (Chaperonin alpha subunit)" 29.17 545 99 100 10e-80 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $aADT "Thermoplasma acidophilum" 2303 Archaea . Thermoplasma acidophilum - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $aADT 'recombinant technology' . . . . . - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_15N - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Concentration_min_value - _Concentration_max_value - _Isotopic_labeling - - $aADT . mM 0.7 1.0 [U-15N] - "Na Phosphate" 25 mM . . . - NaCl 100 mM . . . - - stop_ - -save_ - - -save_sample_CN - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Concentration_min_value - _Concentration_max_value - _Isotopic_labeling - - $aADT . mM 0.7 1.0 "[U-13C; U-15N]" - "Na Phosphate" 25 mM . . . - NaCl 100 mM . . . - - stop_ - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DMX - _Field_strength 750 - -save_ - - -save_NMR_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DMX - _Field_strength 600 - -save_ - - -####################### -# Sample conditions # -####################### - -save_general_condition - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 5.5 0.2 n/a - temperature 315 0.2 K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 "methyl protons" ppm 0.00 internal direct . . . 1.0 - DSS N 15 "methyl protons" ppm 0.00 . indirect . . . 0.101329118 - DSS C 13 "methyl protons" ppm 0.00 . indirect . . . 0.251449530 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_aADT_bb - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_15N - $sample_CN - - stop_ - - _Sample_conditions_label $general_condition - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name aADT - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 3 GLY C C 172.71 0.1 1 - 2 3 GLY CA C 45.61 0.1 1 - 3 4 ILE H H 8.77 0.01 1 - 4 4 ILE HA H 4.31 0.01 1 - 5 4 ILE C C 173.81 0.1 1 - 6 4 ILE CA C 60.31 0.1 1 - 7 4 ILE N N 121.18 0.1 1 - 8 5 VAL H H 8.18 0.01 1 - 9 5 VAL HA H 4.28 0.01 1 - 11 5 VAL CA C 61.11 0.1 1 - 12 5 VAL N N 126.08 0.1 1 - 13 6 ILE H H 9.22 0.01 1 - 14 6 ILE HA H 4.39 0.01 1 - 15 6 ILE C C 176.31 0.1 1 - 16 6 ILE CA C 58.71 0.1 1 - 17 6 ILE N N 127.18 0.1 1 - 18 7 ASP H H 8.94 0.01 1 - 19 7 ASP HA H 4.63 0.01 1 - 20 7 ASP CA C 54.11 0.1 1 - 21 7 ASP N N 130.78 0.1 1 - 22 8 LYS H H 8.19 0.01 1 - 23 8 LYS HA H 4.67 0.01 1 - 24 8 LYS C C 174.41 0.1 1 - 25 8 LYS CA C 54.11 0.1 1 - 26 8 LYS N N 120.18 0.1 1 - 27 9 GLU H H 8.94 0.01 1 - 28 9 GLU HA H 4.24 0.01 1 - 29 9 GLU C C 175.21 0.1 1 - 30 9 GLU CA C 54.31 0.1 1 - 31 9 GLU N N 122.48 0.1 1 - 32 10 LYS H H 8.57 0.01 1 - 33 10 LYS HA H 4.00 0.01 1 - 34 10 LYS C C 179.11 0.1 1 - 35 10 LYS CA C 56.11 0.1 1 - 36 10 LYS N N 121.38 0.1 1 - 37 11 VAL H H 8.25 0.01 1 - 38 11 VAL HA H 3.93 0.01 1 - 39 11 VAL C C 173.41 0.1 1 - 40 11 VAL CA C 64.31 0.1 1 - 41 11 VAL N N 118.78 0.1 1 - 42 12 HIS H H 7.46 0.01 1 - 43 12 HIS HA H 4.88 0.01 1 - 44 12 HIS C C 176.51 0.1 1 - 45 12 HIS CA C 56.01 0.1 1 - 46 12 HIS N N 120.28 0.1 1 - 47 13 SER H H 8.31 0.01 1 - 48 13 SER HA H 4.09 0.01 1 - 50 13 SER CA C 61.51 0.1 1 - 51 13 SER N N 122.78 0.1 1 - 52 14 LYS H H 10.53 0.01 1 - 53 14 LYS HA H 4.52 0.01 1 - 54 14 LYS C C 178.51 0.1 1 - 55 14 LYS CA C 55.81 0.1 1 - 57 15 MET H H 7.74 0.01 1 - 58 15 MET HA H 4.22 0.01 1 - 59 15 MET CA C 56.21 0.1 1 - 60 15 MET N N 119.18 0.1 1 - 61 16 PRO HA H 4.47 0.01 1 - 62 16 PRO C C 174.71 0.1 1 - 63 16 PRO CA C 63.11 0.1 1 - 64 17 ASP H H 8.17 0.01 1 - 65 17 ASP HA H 4.69 0.01 1 - 66 17 ASP C C 175.81 0.1 1 - 67 17 ASP CA C 56.01 0.1 1 - 68 17 ASP N N 115.08 0.1 1 - 69 18 VAL H H 7.37 0.01 1 - 70 18 VAL HA H 4.78 0.01 1 - 71 18 VAL C C 174.61 0.1 1 - 72 18 VAL CA C 60.71 0.1 1 - 73 18 VAL N N 114.18 0.1 1 - 74 19 VAL H H 9.42 0.01 1 - 75 19 VAL HA H 4.13 0.01 1 - 76 19 VAL C C 175.11 0.1 1 - 77 19 VAL CA C 62.01 0.1 1 - 78 19 VAL N N 127.58 0.1 1 - 79 20 LYS H H 8.35 0.01 1 - 80 20 LYS HA H 4.88 0.01 1 - 81 20 LYS C C 177.21 0.1 1 - 82 20 LYS CA C 54.51 0.1 1 - 83 20 LYS N N 125.88 0.1 1 - 84 21 ASN H H 8.94 0.01 1 - 85 21 ASN HA H 4.27 0.01 1 - 86 21 ASN C C 174.91 0.1 1 - 87 21 ASN CA C 54.91 0.1 1 - 88 21 ASN N N 119.58 0.1 1 - 89 22 ALA H H 7.63 0.01 1 - 90 22 ALA HA H 4.38 0.01 1 - 91 22 ALA C C 177.31 0.1 1 - 92 22 ALA CA C 52.21 0.1 1 - 93 22 ALA N N 121.48 0.1 1 - 94 23 LYS H H 9.49 0.01 1 - 95 23 LYS HA H 5.08 0.01 1 - 96 23 LYS C C 176.11 0.1 1 - 97 23 LYS CA C 54.81 0.1 1 - 98 23 LYS N N 125.58 0.1 1 - 99 24 ILE H H 9.07 0.01 1 - 100 24 ILE HA H 4.42 0.01 1 - 101 24 ILE C C 174.51 0.1 1 - 102 24 ILE CA C 61.51 0.1 1 - 103 24 ILE N N 122.58 0.1 1 - 104 25 ALA H H 9.11 0.01 1 - 105 25 ALA HA H 4.80 0.01 1 - 106 25 ALA C C 175.21 0.1 1 - 107 25 ALA CA C 50.01 0.1 1 - 108 25 ALA N N 129.28 0.1 1 - 109 26 LEU H H 9.34 0.01 1 - 110 26 LEU HA H 4.98 0.01 1 - 111 26 LEU C C 174.61 0.1 1 - 112 26 LEU CA C 53.41 0.1 1 - 113 26 LEU N N 124.38 0.1 1 - 114 27 ILE H H 8.27 0.01 1 - 115 27 ILE HA H 4.98 0.01 1 - 116 27 ILE C C 175.61 0.1 1 - 117 27 ILE CA C 59.21 0.1 1 - 118 27 ILE N N 120.48 0.1 1 - 119 28 ASP H H 9.11 0.01 1 - 120 28 ASP HA H 4.82 0.01 1 - 121 28 ASP C C 175.01 0.1 1 - 122 28 ASP CA C 52.91 0.1 1 - 123 28 ASP N N 126.98 0.1 1 - 124 29 SER H H 6.94 0.01 1 - 125 29 SER HA H 4.42 0.01 1 - 126 29 SER C C 172.31 0.1 1 - 127 29 SER CA C 56.71 0.1 1 - 128 29 SER N N 111.18 0.1 1 - 129 30 ALA H H 8.26 0.01 1 - 130 30 ALA HA H 4.41 0.01 1 - 131 30 ALA C C 179.11 0.1 1 - 132 30 ALA CA C 52.21 0.1 1 - 133 30 ALA N N 121.08 0.1 1 - 134 31 LEU H H 8.47 0.01 1 - 135 31 LEU HA H 4.78 0.01 1 - 136 31 LEU C C 174.61 0.1 1 - 137 31 LEU CA C 53.31 0.1 1 - 138 31 LEU N N 126.48 0.1 1 - 139 32 GLU H H 7.25 0.01 1 - 140 32 GLU HA H 4.74 0.01 1 - 141 32 GLU C C 174.91 0.1 1 - 142 32 GLU CA C 54.41 0.1 1 - 143 32 GLU N N 116.98 0.1 1 - 144 33 ILE H H 8.77 0.01 1 - 145 33 ILE HA H 4.16 0.01 1 - 146 33 ILE C C 175.91 0.1 1 - 147 33 ILE CA C 60.71 0.1 1 - 148 33 ILE N N 120.38 0.1 1 - 149 34 LYS H H 8.38 0.01 1 - 150 34 LYS HA H 4.36 0.01 1 - 151 34 LYS C C 176.81 0.1 1 - 152 34 LYS CA C 56.21 0.1 1 - 153 34 LYS N N 125.68 0.1 1 - 154 35 LYS H H 8.41 0.01 1 - 155 35 LYS HA H 4.36 0.01 1 - 156 35 LYS C C 177.21 0.1 1 - 157 35 LYS CA C 56.91 0.1 1 - 158 35 LYS N N 123.78 0.1 1 - 159 36 THR H H 8.12 0.01 1 - 160 36 THR HA H 4.29 0.01 1 - 161 36 THR C C 175.31 0.1 1 - 162 36 THR CA C 62.41 0.1 1 - 163 36 THR N N 113.28 0.1 1 - 164 37 GLU H H 8.28 0.01 1 - 165 37 GLU HA H 4.31 0.01 1 - 166 37 GLU C C 177.21 0.1 1 - 167 37 GLU CA C 57.31 0.1 1 - 168 37 GLU N N 121.68 0.1 1 - 169 38 ILE H H 7.83 0.01 1 - 170 38 ILE HA H 4.05 0.01 1 - 171 38 ILE C C 176.91 0.1 1 - 172 38 ILE CA C 62.11 0.1 1 - 173 38 ILE N N 119.48 0.1 1 - 174 39 GLU H H 8.16 0.01 1 - 175 39 GLU HA H 4.21 0.01 1 - 176 39 GLU C C 176.91 0.1 1 - 177 39 GLU CA C 57.41 0.1 1 - 178 39 GLU N N 122.28 0.1 1 - 179 40 ALA H H 7.98 0.01 1 - 180 40 ALA HA H 4.25 0.01 1 - 181 40 ALA C C 178.31 0.1 1 - 182 40 ALA CA C 53.21 0.1 1 - 183 40 ALA N N 122.68 0.1 1 - 184 41 LYS H H 7.96 0.01 1 - 185 41 LYS HA H 4.25 0.01 1 - 186 41 LYS C C 177.21 0.1 1 - 187 41 LYS CA C 56.91 0.1 1 - 188 41 LYS N N 118.08 0.1 1 - 189 42 VAL H H 7.80 0.01 1 - 190 42 VAL HA H 4.05 0.01 1 - 191 42 VAL C C 176.31 0.1 1 - 192 42 VAL CA C 62.71 0.1 1 - 193 42 VAL N N 118.78 0.1 1 - 194 43 GLN H H 8.14 0.01 1 - 195 43 GLN HA H 4.34 0.01 1 - 196 43 GLN C C 176.11 0.1 1 - 197 43 GLN CA C 56.11 0.1 1 - 198 43 GLN N N 122.08 0.1 1 - 199 44 ILE H H 7.91 0.01 1 - 200 44 ILE HA H 4.18 0.01 1 - 202 44 ILE CA C 61.21 0.1 1 - 203 44 ILE N N 120.28 0.1 1 - 204 45 SER H H 8.19 0.01 1 - 205 45 SER HA H 4.42 0.01 1 - 206 45 SER C C 174.01 0.1 1 - 207 45 SER CA C 58.71 0.1 1 - 209 46 ASP H H 7.82 0.01 1 - 210 46 ASP HA H 4.98 0.01 1 - 211 46 ASP CA C 51.71 0.1 1 - 212 46 ASP N N 121.68 0.1 1 - 213 47 PRO HA H 4.35 0.01 1 - 214 47 PRO C C 178.31 0.1 1 - 215 47 PRO CA C 64.51 0.1 1 - 216 48 SER H H 8.42 0.01 1 - 217 48 SER HA H 4.36 0.01 1 - 218 48 SER C C 175.91 0.1 1 - 219 48 SER CA C 60.51 0.1 1 - 220 48 SER N N 113.98 0.1 1 - 221 49 LYS H H 7.75 0.01 1 - 222 49 LYS HA H 4.40 0.01 1 - 223 49 LYS C C 177.71 0.1 1 - 224 49 LYS CA C 56.51 0.1 1 - 225 49 LYS N N 121.28 0.1 1 - 226 50 ILE H H 7.65 0.01 1 - 227 50 ILE HA H 4.00 0.01 1 - 228 50 ILE C C 177.21 0.1 1 - 229 50 ILE CA C 63.11 0.1 1 - 230 50 ILE N N 119.58 0.1 1 - 231 51 GLN H H 8.12 0.01 1 - 232 51 GLN HA H 4.13 0.01 1 - 233 51 GLN C C 177.11 0.1 1 - 234 51 GLN CA C 57.61 0.1 1 - 235 51 GLN N N 120.58 0.1 1 - 236 52 ASP H H 7.97 0.01 1 - 237 52 ASP HA H 4.50 0.01 1 - 238 52 ASP C C 177.91 0.1 1 - 239 52 ASP CA C 56.11 0.1 1 - 240 52 ASP N N 119.38 0.1 1 - 241 53 PHE H H 7.92 0.01 1 - 242 53 PHE HA H 4.37 0.01 1 - 243 53 PHE C C 177.51 0.1 1 - 244 53 PHE CA C 59.81 0.1 1 - 245 53 PHE N N 119.48 0.1 1 - 246 54 LEU H H 8.17 0.01 1 - 247 54 LEU HA H 4.18 0.01 1 - 248 54 LEU C C 179.11 0.1 1 - 249 54 LEU CA C 56.91 0.1 1 - 250 54 LEU N N 120.28 0.1 1 - 251 55 ASN H H 8.26 0.01 1 - 252 55 ASN HA H 4.62 0.01 1 - 253 55 ASN C C 176.81 0.1 1 - 254 55 ASN CA C 54.61 0.1 1 - 255 55 ASN N N 118.08 0.1 1 - 256 56 GLN H H 8.06 0.01 1 - 257 56 GLN HA H 4.25 0.01 1 - 258 56 GLN C C 178.11 0.1 1 - 259 56 GLN CA C 57.91 0.1 1 - 260 56 GLN N N 119.48 0.1 1 - 261 57 GLU H H 8.41 0.01 1 - 262 57 GLU HA H 4.04 0.01 1 - 263 57 GLU C C 177.91 0.1 1 - 264 57 GLU CA C 59.01 0.1 1 - 265 57 GLU N N 120.68 0.1 1 - 266 58 THR H H 8.18 0.01 1 - 267 58 THR HA H 4.21 0.01 1 - 268 58 THR C C 175.91 0.1 1 - 269 58 THR CA C 65.41 0.1 1 - 270 58 THR N N 113.38 0.1 1 - 271 59 ASN H H 8.14 0.01 1 - 272 59 ASN HA H 4.52 0.01 1 - 273 59 ASN C C 177.31 0.1 1 - 274 59 ASN CA C 55.71 0.1 1 - 275 59 ASN N N 119.18 0.1 1 - 276 60 THR H H 8.17 0.01 1 - 277 60 THR HA H 3.91 0.01 1 - 278 60 THR C C 176.91 0.1 1 - 279 60 THR CA C 66.41 0.1 1 - 280 60 THR N N 116.78 0.1 1 - 281 61 PHE H H 7.96 0.01 1 - 282 61 PHE HA H 4.45 0.01 1 - 283 61 PHE C C 178.01 0.1 1 - 284 61 PHE CA C 61.81 0.1 1 - 285 61 PHE N N 120.08 0.1 1 - 286 62 LYS H H 8.23 0.01 1 - 287 62 LYS HA H 3.41 0.01 1 - 288 62 LYS C C 179.51 0.1 1 - 289 62 LYS CA C 60.31 0.1 1 - 290 62 LYS N N 119.78 0.1 1 - 291 63 GLN H H 7.87 0.01 1 - 292 63 GLN HA H 4.03 0.01 1 - 293 63 GLN C C 178.81 0.1 1 - 294 63 GLN CA C 58.91 0.1 1 - 295 63 GLN N N 117.18 0.1 1 - 296 64 MET H H 7.85 0.01 1 - 297 64 MET HA H 3.94 0.01 1 - 298 64 MET C C 177.91 0.1 1 - 299 64 MET CA C 59.81 0.1 1 - 300 64 MET N N 119.08 0.1 1 - 301 65 VAL H H 7.78 0.01 1 - 302 65 VAL HA H 3.47 0.01 1 - 303 65 VAL C C 177.71 0.1 1 - 304 65 VAL CA C 67.11 0.1 1 - 305 65 VAL N N 116.58 0.1 1 - 306 66 GLU H H 8.31 0.01 1 - 307 66 GLU HA H 3.98 0.01 1 - 308 66 GLU C C 179.01 0.1 1 - 309 66 GLU CA C 59.71 0.1 1 - 310 66 GLU N N 120.98 0.1 1 - 311 67 LYS H H 7.74 0.01 1 - 312 67 LYS HA H 3.97 0.01 1 - 313 67 LYS C C 179.81 0.1 1 - 314 67 LYS CA C 60.01 0.1 1 - 315 67 LYS N N 118.28 0.1 1 - 316 68 ILE H H 7.49 0.01 1 - 317 68 ILE HA H 3.56 0.01 1 - 318 68 ILE C C 179.11 0.1 1 - 319 68 ILE CA C 65.41 0.1 1 - 320 68 ILE N N 118.38 0.1 1 - 321 69 LYS H H 8.89 0.01 1 - 322 69 LYS HA H 4.07 0.01 1 - 323 69 LYS C C 180.71 0.1 1 - 324 69 LYS CA C 59.41 0.1 1 - 325 69 LYS N N 121.58 0.1 1 - 326 70 LYS H H 8.60 0.01 1 - 327 70 LYS HA H 4.08 0.01 1 - 328 70 LYS C C 178.21 0.1 1 - 329 70 LYS CA C 58.91 0.1 1 - 330 70 LYS N N 119.08 0.1 1 - 331 71 SER H H 7.45 0.01 1 - 332 71 SER HA H 4.09 0.01 1 - 333 71 SER C C 173.61 0.1 1 - 334 71 SER CA C 61.21 0.1 1 - 335 71 SER N N 113.28 0.1 1 - 336 72 GLY H H 7.56 0.01 1 - 337 72 GLY HA2 H 4.29 0.01 2 - 338 72 GLY HA3 H 3.64 0.01 2 - 339 72 GLY C C 174.01 0.1 1 - 340 72 GLY CA C 44.31 0.1 1 - 341 72 GLY N N 106.08 0.1 1 - 342 73 ALA H H 7.39 0.01 1 - 343 73 ALA HA H 4.06 0.01 1 - 344 73 ALA C C 177.01 0.1 1 - 345 73 ALA CA C 53.01 0.1 1 - 346 73 ALA N N 121.58 0.1 1 - 347 74 ASN H H 8.88 0.01 1 - 348 74 ASN HA H 4.75 0.01 1 - 349 74 ASN C C 174.81 0.1 1 - 350 74 ASN CA C 52.31 0.1 1 - 351 74 ASN N N 115.38 0.1 1 - 352 75 VAL H H 7.95 0.01 1 - 353 75 VAL HA H 5.37 0.01 1 - 354 75 VAL C C 174.91 0.1 1 - 355 75 VAL CA C 61.01 0.1 1 - 356 75 VAL N N 119.88 0.1 1 - 357 76 VAL H H 9.41 0.01 1 - 358 76 VAL HA H 4.91 0.01 1 - 359 76 VAL C C 173.91 0.1 1 - 360 76 VAL CA C 60.41 0.1 1 - 361 76 VAL N N 126.08 0.1 1 - 362 77 LEU H H 8.92 0.01 1 - 363 77 LEU HA H 4.86 0.01 1 - 364 77 LEU C C 173.51 0.1 1 - 365 77 LEU CA C 54.01 0.1 1 - 366 77 LEU N N 127.08 0.1 1 - 367 78 CYS H H 8.49 0.01 1 - 368 78 CYS HA H 5.63 0.01 1 - 369 78 CYS C C 174.41 0.1 1 - 370 78 CYS CA C 56.01 0.1 1 - 371 78 CYS N N 122.98 0.1 1 - 372 79 GLN H H 8.49 0.01 1 - 373 79 GLN HA H 4.89 0.01 1 - 374 79 GLN C C 176.11 0.1 1 - 375 79 GLN CA C 57.01 0.1 1 - 376 79 GLN N N 127.28 0.1 1 - 377 80 LYS H H 7.89 0.01 1 - 378 80 LYS HA H 4.66 0.01 1 - 379 80 LYS C C 175.01 0.1 1 - 380 80 LYS CA C 53.61 0.1 1 - 381 80 LYS N N 117.38 0.1 1 - 382 81 GLY H H 8.07 0.01 1 - 383 81 GLY HA2 H 3.96 0.01 2 - 384 81 GLY HA3 H 3.85 0.01 2 - 385 81 GLY C C 172.21 0.1 1 - 386 81 GLY CA C 45.61 0.1 1 - 387 81 GLY N N 105.78 0.1 1 - 388 82 ILE H H 7.35 0.01 1 - 389 82 ILE HA H 4.40 0.01 1 - 390 82 ILE C C 175.51 0.1 1 - 391 82 ILE CA C 60.91 0.1 1 - 392 82 ILE N N 114.08 0.1 1 - 393 83 ASP H H 8.49 0.01 1 - 394 83 ASP HA H 4.63 0.01 1 - 395 83 ASP C C 177.01 0.1 1 - 396 83 ASP CA C 55.41 0.1 1 - 397 83 ASP N N 128.08 0.1 1 - 398 84 ASP H H 8.72 0.01 1 - 399 84 ASP HA H 4.06 0.01 1 - 400 84 ASP C C 178.61 0.1 1 - 401 84 ASP CA C 58.71 0.1 1 - 402 84 ASP N N 123.68 0.1 1 - 403 85 VAL H H 9.04 0.01 1 - 404 85 VAL HA H 3.53 0.01 1 - 405 85 VAL C C 178.61 0.1 1 - 406 85 VAL CA C 66.61 0.1 1 - 407 85 VAL N N 120.68 0.1 1 - 408 86 ALA H H 6.56 0.01 1 - 409 86 ALA HA H 3.91 0.01 1 - 410 86 ALA C C 179.61 0.1 1 - 411 86 ALA CA C 55.61 0.1 1 - 412 86 ALA N N 119.68 0.1 1 - 413 87 GLN H H 8.45 0.01 1 - 414 87 GLN HA H 3.49 0.01 1 - 415 87 GLN C C 177.31 0.1 1 - 416 87 GLN CA C 60.01 0.1 1 - 417 87 GLN N N 115.18 0.1 1 - 418 88 HIS H H 7.49 0.01 1 - 419 88 HIS HA H 3.74 0.01 1 - 421 88 HIS CA C 59.61 0.1 1 - 422 88 HIS N N 115.98 0.1 1 - 423 89 TYR H H 7.62 0.01 1 - 424 89 TYR HA H 4.07 0.01 1 - 425 89 TYR C C 178.31 0.1 1 - 426 89 TYR CA C 62.41 0.1 1 - 427 89 TYR N N 117.08 0.1 1 - 428 90 LEU H H 8.61 0.01 1 - 429 90 LEU HA H 3.91 0.01 1 - 430 90 LEU CA C 57.81 0.1 1 - 431 90 LEU N N 119.28 0.1 1 - 432 91 ALA H H 8.06 0.01 1 - 433 91 ALA HA H 3.77 0.01 1 - 434 91 ALA C C 172.51 0.1 1 - 435 91 ALA CA C 55.21 0.1 1 - 436 91 ALA N N 119.18 0.1 1 - 437 92 LYS H H 7.87 0.01 1 - 438 92 LYS HA H 3.90 0.01 1 - 439 92 LYS C C 178.41 0.1 1 - 440 92 LYS CA C 59.11 0.1 1 - 441 92 LYS N N 119.98 0.1 1 - 442 93 GLU H H 7.27 0.01 1 - 443 93 GLU HA H 4.53 0.01 1 - 444 93 GLU C C 176.71 0.1 1 - 445 93 GLU CA C 55.11 0.1 1 - 446 93 GLU N N 114.18 0.1 1 - 447 94 GLY H H 7.83 0.01 1 - 448 94 GLY HA2 H 4.05 0.01 2 - 449 94 GLY HA3 H 3.81 0.01 2 - 450 94 GLY C C 174.01 0.1 1 - 451 94 GLY CA C 46.11 0.1 1 - 452 94 GLY N N 107.78 0.1 1 - 453 95 ILE H H 7.79 0.01 1 - 454 95 ILE HA H 4.02 0.01 1 - 455 95 ILE C C 174.21 0.1 1 - 456 95 ILE CA C 60.71 0.1 1 - 457 95 ILE N N 120.38 0.1 1 - 458 96 TYR H H 7.67 0.01 1 - 459 96 TYR HA H 4.14 0.01 1 - 460 96 TYR C C 174.51 0.1 1 - 461 96 TYR CA C 58.41 0.1 1 - 462 96 TYR N N 127.58 0.1 1 - 463 97 ALA H H 7.98 0.01 1 - 464 97 ALA HA H 6.26 0.01 1 - 465 97 ALA C C 174.21 0.1 1 - 466 97 ALA CA C 49.61 0.1 1 - 467 97 ALA N N 130.58 0.1 1 - 468 98 VAL H H 8.01 0.01 1 - 469 98 VAL HA H 4.21 0.01 1 - 470 98 VAL C C 174.11 0.1 1 - 471 98 VAL CA C 60.91 0.1 1 - 472 98 VAL N N 118.28 0.1 1 - 473 99 ARG H H 8.70 0.01 1 - 474 99 ARG HA H 5.20 0.01 1 - 475 99 ARG C C 173.11 0.1 1 - 476 99 ARG CA C 53.21 0.1 1 - 477 99 ARG N N 121.98 0.1 1 - 478 100 ARG H H 8.00 0.01 1 - 479 100 ARG HA H 3.52 0.01 1 - 480 100 ARG C C 175.41 0.1 1 - 481 100 ARG CA C 56.41 0.1 1 - 482 100 ARG N N 113.88 0.1 1 - 483 101 VAL H H 8.42 0.01 1 - 484 101 VAL HA H 3.66 0.01 1 - 485 101 VAL C C 176.81 0.1 1 - 486 101 VAL CA C 63.61 0.1 1 - 487 101 VAL N N 120.78 0.1 1 - 488 102 LYS H H 9.02 0.01 1 - 489 102 LYS HA H 4.13 0.01 1 - 490 102 LYS C C 178.91 0.1 1 - 491 102 LYS CA C 57.51 0.1 1 - 492 102 LYS N N 125.78 0.1 1 - 493 103 LYS H H 8.86 0.01 1 - 494 103 LYS HA H 3.74 0.01 1 - 495 103 LYS C C 178.61 0.1 1 - 496 103 LYS CA C 60.61 0.1 1 - 497 103 LYS N N 124.88 0.1 1 - 498 104 SER H H 8.53 0.01 1 - 499 104 SER HA H 4.19 0.01 1 - 500 104 SER C C 178.11 0.1 1 - 501 104 SER CA C 61.21 0.1 1 - 502 104 SER N N 110.88 0.1 1 - 503 105 ASP H H 6.89 0.01 1 - 504 105 ASP HA H 4.57 0.01 1 - 505 105 ASP C C 178.31 0.1 1 - 506 105 ASP CA C 57.41 0.1 1 - 507 105 ASP N N 122.58 0.1 1 - 508 106 MET H H 8.07 0.01 1 - 509 106 MET HA H 4.00 0.01 1 - 510 106 MET C C 178.61 0.1 1 - 511 106 MET CA C 58.21 0.1 1 - 512 106 MET N N 119.68 0.1 1 - 513 107 GLU H H 8.15 0.01 1 - 514 107 GLU HA H 3.96 0.01 1 - 515 107 GLU C C 179.71 0.1 1 - 516 107 GLU CA C 59.61 0.1 1 - 517 107 GLU N N 117.08 0.1 1 - 518 108 LYS H H 7.69 0.01 1 - 519 108 LYS HA H 4.06 0.01 1 - 520 108 LYS C C 180.21 0.1 1 - 521 108 LYS CA C 59.71 0.1 1 - 522 108 LYS N N 119.88 0.1 1 - 523 109 LEU H H 8.48 0.01 1 - 524 109 LEU HA H 3.95 0.01 1 - 525 109 LEU C C 180.31 0.1 1 - 526 109 LEU CA C 57.61 0.1 1 - 527 109 LEU N N 119.88 0.1 1 - 528 110 ALA H H 8.69 0.01 1 - 529 110 ALA HA H 3.90 0.01 1 - 530 110 ALA C C 179.81 0.1 1 - 531 110 ALA CA C 56.21 0.1 1 - 532 110 ALA N N 126.98 0.1 1 - 533 111 LYS H H 7.58 0.01 1 - 534 111 LYS HA H 4.08 0.01 1 - 535 111 LYS C C 179.31 0.1 1 - 536 111 LYS CA C 59.11 0.1 1 - 537 111 LYS N N 116.38 0.1 1 - 538 112 ALA H H 7.91 0.01 1 - 539 112 ALA HA H 4.22 0.01 1 - 540 112 ALA C C 179.01 0.1 1 - 541 112 ALA CA C 54.61 0.1 1 - 542 112 ALA N N 117.98 0.1 1 - 543 113 THR H H 7.94 0.01 1 - 544 113 THR HA H 4.72 0.01 1 - 545 113 THR C C 176.11 0.1 1 - 546 113 THR CA C 61.81 0.1 1 - 547 113 THR N N 102.08 0.1 1 - 548 114 GLY H H 7.79 0.01 1 - 549 114 GLY HA2 H 4.18 0.01 2 - 550 114 GLY HA3 H 3.88 0.01 2 - 551 114 GLY C C 173.71 0.1 1 - 552 114 GLY CA C 46.11 0.1 1 - 553 114 GLY N N 110.48 0.1 1 - 554 115 ALA H H 7.46 0.01 1 - 555 115 ALA HA H 4.17 0.01 1 - 556 115 ALA C C 176.31 0.1 1 - 557 115 ALA CA C 51.41 0.1 1 - 558 115 ALA N N 122.08 0.1 1 - 559 116 LYS H H 8.03 0.01 1 - 560 116 LYS HA H 4.58 0.01 1 - 561 116 LYS C C 175.61 0.1 1 - 562 116 LYS CA C 54.51 0.1 1 - 563 116 LYS N N 118.18 0.1 1 - 564 117 ILE H H 8.37 0.01 1 - 565 117 ILE HA H 4.09 0.01 1 - 566 117 ILE C C 177.11 0.1 1 - 567 117 ILE CA C 62.51 0.1 1 - 568 117 ILE N N 123.48 0.1 1 - 569 118 VAL H H 8.54 0.01 1 - 570 118 VAL HA H 4.70 0.01 1 - 571 118 VAL C C 175.31 0.1 1 - 572 118 VAL CA C 60.41 0.1 1 - 573 118 VAL N N 123.98 0.1 1 - 574 119 THR H H 8.63 0.01 1 - 575 119 THR HA H 4.55 0.01 1 - 576 119 THR C C 174.21 0.1 1 - 577 119 THR CA C 62.11 0.1 1 - 578 119 THR N N 115.18 0.1 1 - 579 120 ASP H H 7.71 0.01 1 - 580 120 ASP HA H 4.76 0.01 1 - 581 120 ASP C C 177.31 0.1 1 - 582 120 ASP CA C 53.01 0.1 1 - 583 120 ASP N N 121.38 0.1 1 - 584 121 LEU H H 8.83 0.01 1 - 585 121 LEU HA H 3.88 0.01 1 - 586 121 LEU C C 178.91 0.1 1 - 587 121 LEU CA C 57.61 0.1 1 - 588 121 LEU N N 125.28 0.1 1 - 589 122 ASP H H 8.85 0.01 1 - 590 122 ASP HA H 4.49 0.01 1 - 591 122 ASP C C 177.01 0.1 1 - 592 122 ASP CA C 56.81 0.1 1 - 593 122 ASP N N 118.28 0.1 1 - 594 123 ASP H H 7.88 0.01 1 - 595 123 ASP HA H 4.76 0.01 1 - 597 123 ASP CA C 54.21 0.1 1 - 598 123 ASP N N 116.98 0.1 1 - 599 124 LEU H H 7.43 0.01 1 - 600 124 LEU HA H 4.18 0.01 1 - 601 124 LEU C C 174.61 0.1 1 - 602 124 LEU CA C 56.01 0.1 1 - 604 125 THR H H 7.21 0.01 1 - 605 125 THR HA H 4.88 0.01 1 - 606 125 THR CA C 59.01 0.1 1 - 607 125 THR N N 117.58 0.1 1 - 608 126 PRO HA H 4.47 0.01 1 - 609 126 PRO C C 179.11 0.1 1 - 610 126 PRO CA C 65.81 0.1 1 - 611 127 SER H H 7.73 0.01 1 - 612 127 SER HA H 4.37 0.01 1 - 613 127 SER C C 175.91 0.1 1 - 614 127 SER CA C 60.51 0.1 1 - 615 127 SER N N 107.68 0.1 1 - 616 128 VAL H H 7.46 0.01 1 - 617 128 VAL HA H 4.74 0.01 1 - 618 128 VAL C C 176.31 0.1 1 - 619 128 VAL CA C 61.11 0.1 1 - 620 128 VAL N N 110.88 0.1 1 - 621 129 LEU H H 7.09 0.01 1 - 622 129 LEU HA H 4.69 0.01 1 - 623 129 LEU C C 178.31 0.1 1 - 624 129 LEU CA C 54.41 0.1 1 - 625 129 LEU N N 119.58 0.1 1 - 626 130 GLY H H 9.44 0.01 1 - 627 130 GLY HA2 H 4.52 0.01 2 - 628 130 GLY HA3 H 3.36 0.01 2 - 630 130 GLY CA C 43.71 0.1 1 - 631 130 GLY N N 107.88 0.1 1 - 632 131 GLU H H 8.45 0.01 1 - 633 131 GLU HA H 5.42 0.01 1 - 634 131 GLU C C 175.21 0.1 1 - 635 131 GLU CA C 55.41 0.1 1 - 636 131 GLU N N 119.08 0.1 1 - 637 132 ALA H H 7.96 0.01 1 - 638 132 ALA HA H 4.71 0.01 1 - 639 132 ALA CA C 51.01 0.1 1 - 640 132 ALA N N 120.68 0.1 1 - 641 133 GLU H H 8.14 0.01 1 - 642 133 GLU HA H 4.23 0.01 1 - 643 133 GLU C C 178.91 0.1 1 - 644 133 GLU CA C 60.31 0.1 1 - 645 133 GLU N N 122.18 0.1 1 - 646 134 THR H H 8.03 0.01 1 - 647 134 THR HA H 5.23 0.01 1 - 648 134 THR C C 173.01 0.1 1 - 649 134 THR CA C 61.51 0.1 1 - 650 134 THR N N 110.08 0.1 1 - 651 135 VAL H H 8.57 0.01 1 - 652 135 VAL HA H 4.88 0.01 1 - 653 135 VAL C C 173.91 0.1 1 - 654 135 VAL CA C 61.51 0.1 1 - 655 135 VAL N N 124.78 0.1 1 - 656 136 GLU H H 8.96 0.01 1 - 657 136 GLU HA H 5.36 0.01 1 - 658 136 GLU C C 174.31 0.1 1 - 659 136 GLU CA C 53.71 0.1 1 - 660 136 GLU N N 122.98 0.1 1 - 661 137 GLU H H 8.70 0.01 1 - 662 137 GLU HA H 5.36 0.01 1 - 663 137 GLU C C 177.21 0.1 1 - 664 137 GLU CA C 55.71 0.1 1 - 665 137 GLU N N 123.98 0.1 1 - 666 138 ARG H H 9.08 0.01 1 - 667 138 ARG HA H 4.71 0.01 1 - 668 138 ARG C C 174.51 0.1 1 - 669 138 ARG CA C 54.71 0.1 1 - 670 138 ARG N N 125.78 0.1 1 - 671 139 LYS H H 8.41 0.01 1 - 672 139 LYS HA H 4.93 0.01 1 - 673 139 LYS C C 176.11 0.1 1 - 674 139 LYS CA C 55.61 0.1 1 - 675 139 LYS N N 122.48 0.1 1 - 676 140 ILE H H 8.62 0.01 1 - 677 140 ILE HA H 4.26 0.01 1 - 678 140 ILE C C 176.71 0.1 1 - 679 140 ILE CA C 59.81 0.1 1 - 680 140 ILE N N 128.08 0.1 1 - 681 141 GLY H H 8.77 0.01 1 - 682 141 GLY HA2 H 3.98 0.01 2 - 683 141 GLY HA3 H 3.61 0.01 2 - 684 141 GLY C C 174.81 0.1 1 - 685 141 GLY CA C 47.01 0.1 1 - 686 141 GLY N N 117.68 0.1 1 - 687 142 ASP H H 8.85 0.01 1 - 688 142 ASP HA H 4.68 0.01 1 - 689 142 ASP C C 175.91 0.1 1 - 690 142 ASP CA C 54.81 0.1 1 - 691 142 ASP N N 125.88 0.1 1 - 692 143 ASP H H 7.91 0.01 1 - 693 143 ASP HA H 4.88 0.01 1 - 694 143 ASP C C 174.91 0.1 1 - 695 143 ASP CA C 54.21 0.1 1 - 696 143 ASP N N 119.38 0.1 1 - 697 144 ARG H H 8.36 0.01 1 - 698 144 ARG HA H 4.87 0.01 1 - 699 144 ARG C C 174.91 0.1 1 - 700 144 ARG CA C 55.91 0.1 1 - 701 144 ARG N N 121.48 0.1 1 - 702 145 MET H H 8.70 0.01 1 - 703 145 MET HA H 4.80 0.01 1 - 704 145 MET C C 174.31 0.1 1 - 705 145 MET CA C 54.61 0.1 1 - 706 145 MET N N 118.58 0.1 1 - 707 146 THR H H 8.62 0.01 1 - 708 146 THR HA H 4.97 0.01 1 - 709 146 THR C C 172.61 0.1 1 - 710 146 THR CA C 63.71 0.1 1 - 711 146 THR N N 117.38 0.1 1 - 712 147 PHE H H 9.91 0.01 1 - 713 147 PHE HA H 4.86 0.01 1 - 714 147 PHE C C 174.61 0.1 1 - 715 147 PHE CA C 56.81 0.1 1 - 716 147 PHE N N 128.98 0.1 1 - 717 148 VAL H H 8.90 0.01 1 - 718 148 VAL HA H 4.47 0.01 1 - 720 148 VAL CA C 61.81 0.1 1 - 721 148 VAL N N 124.28 0.1 1 - 722 149 MET H H 9.03 0.01 1 - 723 149 MET HA H 4.95 0.01 1 - 725 149 MET CA C 53.71 0.1 1 - 726 149 MET N N 123.78 0.1 1 - 727 150 GLY H H 8.62 0.01 1 - 728 150 GLY HA2 H 3.96 0.01 2 - 729 150 GLY HA3 H 3.81 0.01 2 - 732 151 CYS H H 8.36 0.01 1 - - stop_ - -save_ - - -####################################### -# Cited references within the entry # -####################################### - -save_citation_Wishart(1995) - _Saveframe_category citation - - _PubMed_ID . - _Citation_full -; -J. Biomol. NMR, 6 (1995) 135-140. -; - -save_ - diff --git a/train_model/shifts/bmr5954.str.corr b/train_model/shifts/bmr5954.str.corr deleted file mode 100644 index 633a468..0000000 --- a/train_model/shifts/bmr5954.str.corr +++ /dev/null @@ -1,1072 +0,0 @@ -data_5954 - -#Corrected using PDB structure: 1KTZB -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 11 C CA 61.05 55.83 -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 25 M CB 47.11 32.52 -# 28 C CB 38.14 44.57 -# 58 C CB 47.55 40.75 -#100 C CB 47.02 41.72 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A 0.42 0.65 -0.32 0.30 0.09 -# -#bmr5954.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr5954.str file): -#HA CA CB CO N HN -#N/A +0.53 +0.53 -0.32 +0.30 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A +/-0.18 +/-0.20 +/-0.18 +/-0.44 +/-0.08 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A 0.926 0.984 0.693 0.797 0.609 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A 0.923 0.966 0.854 2.075 0.379 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Sequential Resonance Assignments of the Extracellular Domain of the Human TGFB -type II Receptor in Complex woth Monomeric TGFB3 -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Ilangovan Udayar . . - 2 Deep Shashank . . - 3 Hinck Cynthia . . - 4 Hinck Andrew . . - - stop_ - - _BMRB_accession_number 5954 - _BMRB_flat_file_name bmr5954.str - _Entry_type new - _Submission_date 2003-09-18 - _Accession_date 2003-09-18 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 119 - '15N chemical shifts' 93 - '13C chemical shifts' 331 - - stop_ - - loop_ - _Related_BMRB_accession_number - _Relationship - - 5953 "TGFB type II Receptor in complex with Monomeric TGFB3" - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Sequential Resonance Assignments of the Extracellular Domain of the Human TGFB -type II Receptor in Complex woth Monomeric TGFB3 -; - _Citation_status 'in preparation' - _Citation_type journal - _MEDLINE_UI_code . - _PubMed_ID . - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Ilangovan Udayar . . - 2 Deep Shashank . . - 3 Hinck Cynthia . . - 4 Hinck Andrew . . - - stop_ - - _Journal_abbreviation "J. Biomol. NMR" - _Journal_volume ? - _Journal_issue ? - _Page_first ? - _Page_last ? - _Year ? - - loop_ - _Keyword - - "Transforming growth factor-beta" - "TGF" - "type II receptor" - "Ligand-Receptor Complex" - "NMR" - "Deutration" - "TROSY" - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_TGFB_type_II_Receptor - _Saveframe_category molecular_system - - _Mol_system_name "Human TGFB type II Receptor" - _Abbreviation_common "TGFB type II Receptor" - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - "tgfb type II receptor" $TGFB_type_II_Receptor - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'not reported' - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_TGFB_type_II_Receptor - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "Transforming Growth Factor type II Receptor" - _Name_variant . - _Abbreviation_common "TGFB type II Receptor" - _Mol_thiol_state 'not reported' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 116 - _Mol_residue_sequence -; -AVKFPQLCKFCDVRFSTCDN -QKSCMSNCSITSICEKPQEV -CVAVWRKNDENITLETVCHD -PKLPYHDFILEDAASPKCIM -KEKKKPGETFFMCSCSSDEC -NDNIIFSEEYNTSNPE -; - - loop_ - _Residue_seq_code - _Residue_author_seq_code - _Residue_label - - 1 21 ALA 2 22 VAL 3 23 LYS 4 24 PHE 5 25 PRO - 6 26 GLN 7 27 LEU 8 28 CYS 9 29 LYS 10 30 PHE - 11 31 CYS 12 32 ASP 13 33 VAL 14 34 ARG 15 35 PHE - 16 36 SER 17 37 THR 18 38 CYS 19 39 ASP 20 40 ASN - 21 41 GLN 22 42 LYS 23 43 SER 24 44 CYS 25 45 MET - 26 46 SER 27 47 ASN 28 48 CYS 29 49 SER 30 50 ILE - 31 51 THR 32 52 SER 33 53 ILE 34 54 CYS 35 55 GLU - 36 56 LYS 37 57 PRO 38 58 GLN 39 59 GLU 40 60 VAL - 41 61 CYS 42 62 VAL 43 63 ALA 44 64 VAL 45 65 TRP - 46 66 ARG 47 67 LYS 48 68 ASN 49 69 ASP 50 70 GLU - 51 71 ASN 52 72 ILE 53 73 THR 54 74 LEU 55 75 GLU - 56 76 THR 57 77 VAL 58 78 CYS 59 79 HIS 60 80 ASP - 61 81 PRO 62 82 LYS 63 83 LEU 64 84 PRO 65 85 TYR - 66 86 HIS 67 87 ASP 68 88 PHE 69 89 ILE 70 90 LEU - 71 91 GLU 72 92 ASP 73 93 ALA 74 94 ALA 75 95 SER - 76 96 PRO 77 97 LYS 78 98 CYS 79 99 ILE 80 100 MET - 81 101 LYS 82 102 GLU 83 103 LYS 84 104 LYS 85 105 LYS - 86 106 PRO 87 107 GLY 88 108 GLU 89 109 THR 90 110 PHE - 91 111 PHE 92 112 MET 93 113 CYS 94 114 SER 95 115 CYS - 96 116 SER 97 117 SER 98 118 ASP 99 119 GLU 100 120 CYS - 101 121 ASN 102 122 ASP 103 123 ASN 104 124 ILE 105 125 ILE - 106 126 PHE 107 127 SER 108 128 GLU 109 129 GLU 110 130 TYR - 111 131 ASN 112 132 THR 113 133 SER 114 134 ASN 115 135 PRO - 116 136 GLU - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-24 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1M9Z "A Chain A, Crystal Structure Of Human Tgf-BetaType Ii Receptor Ligand Binding Domain" 104.50 111 98 99 9e-63 - PDB 1KTZ "B Chain B, Crystal Structure Of The HumanTgf-Beta Type Ii Receptor Extracellular Domain InComplex With Tgf-Beta3" 95.08 122 99 100 4e-67 - PDB 1PLO "A Chain A, Transforming Growth Factor-BetaType Ii Receptor Extracellular Domain" 95.08 122 99 100 4e-67 - DBJ BAA05673.1 "TGF-beta receptor type IIB [Homo sapiens]" 40.99 283 99 100 4e-67 - DBJ BAA09332.1 "TGF-betaIIR alpha [Homo sapiens]" 20.46 567 99 100 4e-67 - GenBank AAA61164.1 "TGF-beta type II receptor" 20.46 567 99 100 4e-67 - GenBank AAB17553.1 "transforming growth factor-beta type IIreceptor [Homo sapiens]" 20.46 567 99 100 4e-67 - GenBank AAB40916.1 "transforming growth factor-beta type IIreceptor [Homo sapiens]" 20.46 567 99 100 4e-67 - GenBank AAT70724.1 "transforming growth factor, betareceptor II (70/80kDa) [Homo sapiens]" 20.46 567 99 100 4e-67 - GenBank AAQ02596.1 "transforming growth factor, betareceptor II [synthetic construct]" 20.42 568 99 100 4e-67 - PIR A42100 "transforming growth factor beta receptortype IIB precursor - human" 19.59 592 99 100 4e-67 - REF NP_003233.3 "transforming growth factor, betareceptor II (70/80kDa); transforming growth factor, betareceptor II (70-80kD) [Homo sapiens]" 20.46 567 99 100 4e-67 - SWISS-PROT P37173 "TGR2_HUMAN TGF-beta receptor type II precursor(TGFR-2) (TGF-beta type II receptor)" 20.46 567 99 100 4e-67 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $TGFB_type_II_Receptor Human 9606 Eukaryota Metazoa Homo sapiens - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $TGFB_type_II_Receptor 'recombinant technology' . . . . . - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_free_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Concentration_min_value - _Concentration_max_value - _Isotopic_labeling - - $TGFB_type_II_Receptor . mM 0.1 0.1 . - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_NMRPIPeE - _Saveframe_category software - - _Name NMRPIPeE - - loop_ - _Task - - processing - - stop_ - -save_ - - -save_NMRVIEW - _Saveframe_category software - - _Name NMRVIEW - _Version 4.1.3 - - loop_ - _Task - - analyzing - - stop_ - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DRX - _Field_strength 700 - -save_ - - -save_NMR_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DRX - _Field_strength 600 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -HNCA -HN(CO)CA -HNCACB -HN(CO)CACB -C(CO)NH -HC(CO)NH -HNCO -HN(CA)CO -CT-13C-HSQC -; - _Details -; -All the experiments are TROSY versions. -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_Expt_condition_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 6.6 0.05 n/a - temperature 312 0.3 K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.0 . direct . . . 1.0 - DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 - DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $free_sample_1 - - stop_ - - _Sample_conditions_label $Expt_condition_1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name "tgfb type II receptor" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 2 VAL C C 174.72 . 1 - 2 2 VAL CG1 C 21.51 . 2 - 3 2 VAL HG1 H 0.74 . 2 - 4 2 VAL CG2 C 21.07 . 2 - 5 2 VAL HG2 H 0.85 . 2 - 6 3 LYS H H 8.00 . 1 - 7 3 LYS N N 125.49 . 1 - 8 3 LYS CA C 55.62 . 1 - 9 3 LYS C C 174.80 . 1 - 10 3 LYS CB C 33.20 . 1 - 11 4 PHE H H 8.35 . 1 - 13 4 PHE CA C 55.89 . 1 - 14 4 PHE C C 173.30 . 1 - 15 4 PHE CB C 38.74 . 1 - 16 5 PRO CA C 62.78 . 1 - 17 5 PRO C C 174.94 . 1 - 18 5 PRO CB C 32.00 . 1 - 19 6 GLN H H 8.77 . 1 - 20 6 GLN N N 121.84 . 1 - 21 6 GLN CA C 55.07 . 1 - 22 6 GLN C C 173.37 . 1 - 23 6 GLN CB C 31.98 . 1 - 24 7 LEU H H 7.96 . 1 - 25 7 LEU N N 119.92 . 1 - 26 7 LEU CA C 54.18 . 1 - 27 7 LEU C C 178.33 . 1 - 28 7 LEU CB C 43.64 . 1 - 29 7 LEU CD1 C 25.73 . 2 - 30 7 LEU HD1 H 0.80 . 2 - 31 7 LEU CD2 C 25.22 . 2 - 32 7 LEU HD2 H 0.71 . 2 - 33 8 CYS H H 8.98 . 1 - 34 8 CYS N N 118.97 . 1 - 35 8 CYS CA C 52.82 . 1 - 36 8 CYS C C 175.39 . 1 - 37 8 CYS CB C 43.02 . 1 - 38 9 LYS H H 9.09 . 1 - 39 9 LYS N N 120.10 . 1 - 40 9 LYS CA C 55.05 . 1 - 41 9 LYS C C 177.29 . 1 - 42 9 LYS CB C 29.24 . 1 - 43 10 PHE H H 8.33 . 1 - 44 10 PHE N N 126.85 . 1 - 45 10 PHE CA C 54.42 . 1 - 46 10 PHE C C 174.36 . 1 - 47 10 PHE CB C 39.21 . 1 - 48 11 CYS H H 8.57 . 1 - 49 11 CYS N N 119.64 . 1 - 50 11 CYS CA C 61.16 . 1 - 51 11 CYS C C 174.72 . 1 - 52 11 CYS CB C 40.19 . 1 - 53 12 ASP H H 9.32 . 1 - 54 12 ASP N N 118.76 . 1 - 55 12 ASP CA C 57.63 . 1 - 56 12 ASP C C 174.87 . 1 - 57 12 ASP CB C 40.48 . 1 - 58 13 VAL H H 8.17 . 1 - 59 13 VAL N N 122.09 . 1 - 60 13 VAL CA C 64.41 . 1 - 61 13 VAL C C 175.75 . 1 - 62 13 VAL CB C 31.69 . 1 - 63 13 VAL CG1 C 21.78 . 2 - 64 13 VAL HG1 H 0.96 . 2 - 65 13 VAL CG2 C 21.63 . 2 - 66 13 VAL HG2 H 0.77 . 2 - 67 14 ARG H H 8.56 . 1 - 68 14 ARG N N 127.10 . 1 - 69 14 ARG CA C 52.70 . 1 - 70 14 ARG C C 175.68 . 1 - 71 14 ARG CB C 33.99 . 1 - 72 15 PHE H H 8.45 . 1 - 73 15 PHE N N 120.19 . 1 - 74 15 PHE CA C 59.22 . 1 - 75 15 PHE C C 175.90 . 1 - 76 15 PHE CB C 38.79 . 1 - 77 16 SER H H 8.10 . 1 - 78 16 SER N N 117.25 . 1 - 79 16 SER CA C 56.43 . 1 - 80 16 SER C C 173.05 . 1 - 81 16 SER CB C 66.43 . 1 - 82 17 THR H H 8.16 . 1 - 83 17 THR N N 113.44 . 1 - 84 17 THR CA C 60.98 . 1 - 85 17 THR C C 174.73 . 1 - 86 17 THR CB C 69.02 . 1 - 87 18 CYS H H 8.48 . 1 - 88 18 CYS N N 123.10 . 1 - 89 18 CYS CA C 56.94 . 1 - 90 18 CYS C C 172.96 . 1 - 91 18 CYS CB C 41.12 . 1 - 92 19 ASP H H 8.02 . 1 - 93 19 ASP N N 126.24 . 1 - 94 19 ASP CA C 53.63 . 1 - 95 19 ASP C C 174.80 . 1 - 96 19 ASP CB C 42.41 . 1 - 97 20 ASN H H 7.84 . 1 - 98 20 ASN N N 118.46 . 1 - 99 20 ASN CA C 52.94 . 1 - 100 20 ASN C C 173.48 . 1 - 101 20 ASN CB C 36.75 . 1 - 102 21 GLN H H 7.33 . 1 - 103 21 GLN N N 115.03 . 1 - 104 21 GLN CA C 54.94 . 1 - 105 21 GLN C C 175.02 . 1 - 106 21 GLN CB C 31.45 . 1 - 107 22 LYS H H 8.37 . 1 - 108 22 LYS N N 118.65 . 1 - 109 22 LYS CA C 58.12 . 1 - 110 22 LYS C C 175.39 . 1 - 111 22 LYS CB C 31.53 . 1 - 112 23 SER H H 7.69 . 1 - 113 23 SER N N 112.88 . 1 - 114 23 SER CA C 57.61 . 1 - 115 23 SER C C 172.52 . 1 - 116 23 SER CB C 65.18 . 1 - 117 24 CYS H H 9.16 . 1 - 118 24 CYS N N 119.33 . 1 - 119 24 CYS CA C 53.97 . 1 - 120 24 CYS C C 172.38 . 1 - 121 24 CYS CB C 46.81 . 1 - 122 25 MET H H 8.36 . 1 - 123 25 MET N N 121.32 . 1 - 124 25 MET CA C 53.38 . 1 - 125 25 MET C C 178.47 . 1 - 126 25 MET CB C 46.99 . 1 - 127 26 SER H H 9.14 . 1 - 128 26 SER N N 116.80 . 1 - 129 26 SER CA C 62.08 . 1 - 130 26 SER C C 176.05 . 1 - 131 26 SER CB C 63.91 . 1 - 132 27 ASN H H 8.90 . 1 - 133 27 ASN N N 118.57 . 1 - 134 27 ASN CA C 54.71 . 1 - 135 27 ASN C C 173.85 . 1 - 136 27 ASN CB C 37.48 . 1 - 137 28 CYS H H 8.09 . 1 - 138 28 CYS N N 116.67 . 1 - 139 28 CYS CA C 54.22 . 1 - 140 28 CYS C C 175.87 . 1 - 141 28 CYS CB C 38.02 . 1 - 142 29 SER H H 8.76 . 1 - 143 29 SER N N 125.63 . 1 - 144 29 SER CA C 59.15 . 1 - 145 29 SER C C 172.81 . 1 - 146 29 SER CB C 63.59 . 1 - 147 30 ILE H H 7.44 . 1 - 148 30 ILE N N 123.56 . 1 - 149 30 ILE CA C 61.62 . 1 - 150 30 ILE C C 174.36 . 1 - 151 30 ILE CB C 38.23 . 1 - 152 30 ILE CD1 C 13.18 . 1 - 153 30 ILE HD1 H 0.86 . 1 - 154 31 THR H H 8.39 . 1 - 155 31 THR N N 125.86 . 1 - 156 31 THR CA C 62.19 . 1 - 157 31 THR C C 173.78 . 1 - 158 31 THR CB C 69.58 . 1 - 159 32 SER H H 9.02 . 1 - 160 32 SER N N 122.64 . 1 - 161 32 SER CA C 56.80 . 1 - 162 32 SER C C 172.89 . 1 - 163 32 SER CB C 66.78 . 1 - 164 33 ILE H H 8.19 . 1 - 165 33 ILE N N 124.42 . 1 - 166 33 ILE CA C 60.95 . 1 - 167 33 ILE C C 176.78 . 1 - 168 33 ILE CB C 38.47 . 1 - 169 33 ILE CD1 C 14.45 . 1 - 170 33 ILE HD1 H 0.82 . 1 - 171 34 CYS H H 8.77 . 1 - 172 34 CYS N N 127.65 . 1 - 173 34 CYS CA C 53.82 . 1 - 174 34 CYS C C 174.65 . 1 - 175 34 CYS CB C 36.84 . 1 - 176 35 GLU H H 8.81 . 1 - 177 35 GLU N N 120.64 . 1 - 178 35 GLU CA C 59.38 . 1 - 179 35 GLU C C 176.93 . 1 - 180 35 GLU CB C 30.52 . 1 - 181 36 LYS H H 7.84 . 1 - 183 36 LYS CA C 52.62 . 1 - 184 36 LYS C C 176.00 . 1 - 185 36 LYS CB C 32.97 . 1 - 186 37 PRO CA C 65.30 . 1 - 187 37 PRO C C 175.39 . 1 - 188 37 PRO CB C 31.69 . 1 - 189 38 GLN H H 8.50 . 1 - 190 38 GLN N N 113.15 . 1 - 191 38 GLN CA C 56.68 . 1 - 192 38 GLN C C 176.12 . 1 - 193 38 GLN CB C 27.48 . 1 - 194 39 GLU H H 7.06 . 1 - 195 39 GLU N N 116.92 . 1 - 196 39 GLU CA C 57.98 . 1 - 197 39 GLU C C 175.83 . 1 - 198 39 GLU CB C 30.33 . 1 - 199 40 VAL H H 8.58 . 1 - 200 40 VAL N N 113.65 . 1 - 201 40 VAL CA C 58.80 . 1 - 202 40 VAL C C 174.35 . 1 - 203 40 VAL CB C 32.74 . 1 - 204 40 VAL CG1 C 18.24 . 2 - 205 40 VAL HG1 H 0.87 . 2 - 206 40 VAL CG2 C 22.01 . 2 - 207 40 VAL HG2 H 0.97 . 2 - 208 41 CYS H H 8.05 . 1 - 209 41 CYS N N 114.72 . 1 - 210 41 CYS CA C 53.11 . 1 - 212 41 CYS CB C 35.71 . 1 - 213 42 VAL H H 8.52 . 1 - 215 42 VAL CA C 60.73 . 1 - 216 42 VAL CB C 36.11 . 1 - 217 42 VAL CG1 C 22.20 . 2 - 218 42 VAL HG1 H 0.62 . 2 - 219 42 VAL CG2 C 24.43 . 2 - 220 42 VAL HG2 H 0.64 . 2 - 221 43 ALA CA C 51.12 . 1 - 222 43 ALA C C 175.55 . 1 - 224 44 VAL H H 8.90 . 1 - 225 44 VAL N N 120.15 . 1 - 226 44 VAL CA C 61.11 . 1 - 227 44 VAL C C 174.92 . 1 - 228 44 VAL CG1 C 22.77 . 2 - 229 44 VAL HG1 H 0.60 . 2 - 230 44 VAL CG2 C 21.11 . 2 - 231 44 VAL HG2 H 0.85 . 2 - 232 45 TRP H H 9.75 . 1 - 233 45 TRP N N 134.26 . 1 - 234 45 TRP CA C 57.00 . 1 - 235 45 TRP C C 173.85 . 1 - 236 45 TRP CB C 33.78 . 1 - 237 46 ARG H H 8.28 . 1 - 238 46 ARG N N 125.44 . 1 - 239 46 ARG CA C 54.72 . 1 - 240 46 ARG C C 172.90 . 1 - 241 46 ARG CB C 34.53 . 1 - 242 47 LYS H H 8.41 . 1 - 243 47 LYS N N 122.25 . 1 - 244 47 LYS CA C 55.05 . 1 - 245 47 LYS C C 174.94 . 1 - 246 47 LYS CB C 35.56 . 1 - 247 48 ASN H H 8.32 . 1 - 248 48 ASN N N 125.82 . 1 - 249 48 ASN CA C 52.25 . 1 - 250 48 ASN C C 174.07 . 1 - 251 48 ASN CB C 39.90 . 1 - 252 49 ASP H H 8.70 . 1 - 253 49 ASP N N 121.19 . 1 - 254 49 ASP CA C 56.92 . 1 - 255 49 ASP C C 175.46 . 1 - 256 49 ASP CB C 39.80 . 1 - 257 50 GLU H H 8.39 . 1 - 258 50 GLU N N 117.49 . 1 - 259 50 GLU CA C 57.36 . 1 - 260 50 GLU C C 175.68 . 1 - 261 50 GLU CB C 30.48 . 1 - 262 51 ASN H H 8.17 . 1 - 263 51 ASN N N 117.49 . 1 - 264 51 ASN CA C 53.33 . 1 - 265 51 ASN C C 172.38 . 1 - 266 51 ASN CB C 41.14 . 1 - 267 52 ILE H H 8.18 . 1 - 268 52 ILE N N 124.23 . 1 - 269 52 ILE CA C 60.87 . 1 - 270 52 ILE C C 176.20 . 1 - 271 52 ILE CB C 39.04 . 1 - 272 52 ILE CD1 C 14.38 . 1 - 273 52 ILE HD1 H 0.85 . 1 - 274 53 THR H H 8.66 . 1 - 275 53 THR N N 116.02 . 1 - 276 53 THR CA C 58.75 . 1 - 277 53 THR C C 171.86 . 1 - 278 53 THR CB C 72.91 . 1 - 279 54 LEU H H 9.04 . 1 - 280 54 LEU N N 120.74 . 1 - 281 54 LEU CA C 53.37 . 1 - 282 54 LEU C C 174.52 . 1 - 283 54 LEU CB C 46.23 . 1 - 284 54 LEU CD1 C 24.80 . 2 - 285 54 LEU HD1 H 1.03 . 2 - 286 54 LEU CD2 C 27.41 . 2 - 287 54 LEU HD2 H 0.97 . 2 - 288 55 GLU H H 9.60 . 1 - 289 55 GLU N N 131.21 . 1 - 290 55 GLU CA C 53.17 . 1 - 291 55 GLU C C 175.75 . 1 - 292 55 GLU CB C 32.48 . 1 - 293 56 THR H H 7.96 . 1 - 294 56 THR N N 115.87 . 1 - 295 56 THR CA C 58.32 . 1 - 297 56 THR CB C 70.89 . 1 - 298 57 VAL H H 7.42 . 1 - 300 57 VAL CA C 59.41 . 1 - 301 57 VAL CB C 37.66 . 1 - 302 57 VAL CG1 C 18.65 . 2 - 303 57 VAL HG1 H 0.18 . 2 - 304 57 VAL CG2 C 23.41 . 2 - 305 57 VAL HG2 H 0.97 . 2 - 306 58 CYS CA C 57.60 . 1 - 307 58 CYS C C 174.79 . 1 - 308 58 CYS CB C 47.43 . 1 - 309 59 HIS H H 9.24 . 1 - 310 59 HIS N N 118.76 . 1 - 311 59 HIS CA C 56.92 . 1 - 313 59 HIS CB C 34.66 . 1 - 314 60 ASP H H 7.55 . 1 - 316 60 ASP CA C 51.24 . 1 - 317 60 ASP CB C 41.28 . 1 - 318 61 PRO CA C 64.34 . 1 - 319 61 PRO C C 177.21 . 1 - 320 61 PRO CB C 31.57 . 1 - 321 62 LYS H H 8.39 . 1 - 322 62 LYS N N 122.31 . 1 - 323 62 LYS CA C 57.89 . 1 - 324 62 LYS C C 176.27 . 1 - 325 62 LYS CB C 31.60 . 1 - 326 63 LEU H H 8.11 . 1 - 328 63 LEU CA C 51.78 . 1 - 329 63 LEU C C 175.86 . 1 - 330 63 LEU CB C 41.92 . 1 - 331 63 LEU CD1 C 23.36 . 2 - 332 63 LEU HD1 H 0.88 . 2 - 333 63 LEU CD2 C 25.71 . 2 - 334 63 LEU HD2 H 0.94 . 2 - 335 64 PRO CA C 63.14 . 1 - 336 64 PRO C C 175.09 . 1 - 337 64 PRO CB C 31.87 . 1 - 338 65 TYR H H 9.33 . 1 - 339 65 TYR N N 123.58 . 1 - 340 65 TYR CA C 58.80 . 1 - 341 65 TYR C C 175.09 . 1 - 342 65 TYR CB C 40.99 . 1 - 343 66 HIS H H 8.33 . 1 - 344 66 HIS N N 123.43 . 1 - 345 66 HIS CA C 57.88 . 1 - 346 66 HIS C C 173.62 . 1 - 347 66 HIS CB C 27.87 . 1 - 348 67 ASP H H 8.09 . 1 - 349 67 ASP N N 105.63 . 1 - 350 67 ASP CA C 56.65 . 1 - 351 67 ASP C C 174.51 . 1 - 352 67 ASP CB C 39.75 . 1 - 353 68 PHE H H 7.85 . 1 - 354 68 PHE N N 118.92 . 1 - 355 68 PHE CA C 57.49 . 1 - 356 68 PHE C C 174.50 . 1 - 357 68 PHE CB C 41.66 . 1 - 358 69 ILE H H 8.41 . 1 - 359 69 ILE N N 121.02 . 1 - 360 69 ILE CA C 59.40 . 1 - 361 69 ILE C C 177.28 . 1 - 362 69 ILE CB C 37.39 . 1 - 363 69 ILE CD1 C 11.41 . 1 - 364 69 ILE HD1 H 0.75 . 1 - 365 70 LEU H H 9.51 . 1 - 366 70 LEU N N 129.85 . 1 - 367 70 LEU CA C 54.49 . 1 - 368 70 LEU C C 176.67 . 1 - 369 70 LEU CB C 38.96 . 1 - 370 70 LEU CD1 C 23.91 . 2 - 371 70 LEU HD1 H 0.95 . 2 - 372 70 LEU CD2 C 26.64 . 2 - 373 70 LEU HD2 H 0.94 . 2 - 374 71 GLU H H 8.39 . 1 - 375 71 GLU N N 123.60 . 1 - 376 71 GLU CA C 57.35 . 1 - 377 71 GLU C C 176.19 . 1 - 378 71 GLU CB C 30.23 . 1 - 379 72 ASP H H 9.23 . 1 - 380 72 ASP N N 118.23 . 1 - 381 72 ASP CA C 53.18 . 1 - 382 72 ASP C C 174.95 . 1 - 383 72 ASP CB C 39.88 . 1 - 384 73 ALA H H 7.00 . 1 - 385 73 ALA N N 120.10 . 1 - 386 73 ALA CA C 55.23 . 1 - 387 73 ALA C C 177.22 . 1 - 388 73 ALA CB C 19.28 . 1 - 389 74 ALA H H 8.05 . 1 - 390 74 ALA N N 116.70 . 1 - 391 74 ALA CA C 52.64 . 1 - 392 74 ALA C C 178.10 . 1 - 393 74 ALA CB C 18.37 . 1 - 394 75 SER H H 8.35 . 1 - 396 75 SER CA C 56.76 . 1 - 397 75 SER C C 174.21 . 1 - 398 75 SER CB C 65.23 . 1 - 399 76 PRO CA C 64.75 . 1 - 400 76 PRO C C 176.49 . 1 - 401 76 PRO CB C 31.66 . 1 - 402 77 LYS H H 7.34 . 1 - 407 81 LYS CA C 54.52 . 1 - 408 81 LYS C C 175.17 . 1 - 409 81 LYS CB C 34.54 . 1 - 410 82 GLU H H 8.54 . 1 - 411 82 GLU N N 125.16 . 1 - 412 82 GLU CA C 56.94 . 1 - 413 82 GLU C C 175.67 . 1 - 414 82 GLU CB C 29.80 . 1 - 415 83 LYS H H 8.57 . 1 - 416 83 LYS N N 126.31 . 1 - 417 83 LYS CA C 52.46 . 1 - 418 83 LYS C C 174.58 . 1 - 419 83 LYS CB C 31.99 . 1 - 420 84 LYS H H 8.07 . 1 - 421 84 LYS N N 121.16 . 1 - 422 84 LYS CA C 56.05 . 1 - 423 84 LYS C C 175.10 . 1 - 424 84 LYS CB C 32.88 . 1 - 425 85 LYS H H 8.85 . 1 - 427 85 LYS CA C 53.44 . 1 - 428 85 LYS C C 173.12 . 1 - 429 85 LYS CB C 34.24 . 1 - 430 86 PRO CA C 64.51 . 1 - 431 86 PRO C C 175.83 . 1 - 433 87 GLY H H 8.64 . 1 - 434 87 GLY N N 111.59 . 1 - 435 87 GLY CA C 45.89 . 1 - 436 87 GLY C C 173.48 . 1 - 437 88 GLU H H 7.93 . 1 - 438 88 GLU N N 118.28 . 1 - 439 88 GLU CA C 55.95 . 1 - 440 88 GLU C C 173.99 . 1 - 441 88 GLU CB C 33.11 . 1 - 442 89 THR H H 8.55 . 1 - 443 89 THR N N 118.50 . 1 - 444 89 THR CA C 62.60 . 1 - 445 89 THR C C 172.89 . 1 - 446 89 THR CB C 70.28 . 1 - 447 90 PHE H H 9.16 . 1 - 448 90 PHE N N 127.92 . 1 - 449 90 PHE CA C 57.02 . 1 - 451 90 PHE CB C 42.09 . 1 - 452 91 PHE H H 9.61 . 1 - 456 94 SER CA C 57.69 . 1 - 457 94 SER C C 171.28 . 1 - 458 95 CYS H H 8.71 . 1 - 459 95 CYS N N 110.51 . 1 - 460 95 CYS CA C 54.93 . 1 - 461 95 CYS C C 174.51 . 1 - 462 95 CYS CB C 46.38 . 1 - 463 96 SER H H 8.68 . 1 - 464 96 SER N N 113.40 . 1 - 465 96 SER CA C 57.20 . 1 - 466 96 SER C C 174.06 . 1 - 467 96 SER CB C 63.80 . 1 - 468 97 SER H H 7.42 . 1 - 469 97 SER N N 115.04 . 1 - 470 97 SER CA C 58.08 . 1 - 471 97 SER C C 174.05 . 1 - 472 97 SER CB C 66.63 . 1 - 473 98 ASP H H 8.71 . 1 - 474 98 ASP N N 123.68 . 1 - 475 98 ASP CA C 56.87 . 1 - 476 98 ASP C C 177.37 . 1 - 477 98 ASP CB C 40.75 . 1 - 478 99 GLU H H 9.63 . 1 - 479 99 GLU N N 114.28 . 1 - 480 99 GLU CA C 58.61 . 1 - 481 99 GLU C C 177.00 . 1 - 482 99 GLU CB C 28.07 . 1 - 483 100 CYS H H 8.10 . 1 - 484 100 CYS N N 116.76 . 1 - 485 100 CYS CA C 59.22 . 1 - 486 100 CYS C C 173.91 . 1 - 487 100 CYS CB C 46.90 . 1 - 488 101 ASN H H 8.00 . 1 - 489 101 ASN N N 116.70 . 1 - 490 101 ASN CA C 52.64 . 1 - 491 101 ASN C C 170.62 . 1 - 492 101 ASN CB C 36.09 . 1 - 493 102 ASP H H 7.40 . 1 - 494 102 ASP N N 111.53 . 1 - 495 102 ASP CA C 55.14 . 1 - 497 102 ASP CB C 43.72 . 1 - 498 103 ASN H H 7.11 . 1 - 502 104 ILE CD1 C 14.54 . 1 - 503 104 ILE HD1 H 0.57 . 1 - 504 105 ILE CA C 61.13 . 1 - 505 105 ILE C C 174.73 . 1 - 506 105 ILE CB C 39.37 . 1 - 507 105 ILE CD1 C 13.91 . 1 - 508 105 ILE HD1 H 0.68 . 1 - 509 106 PHE H H 8.57 . 1 - 510 106 PHE N N 124.58 . 1 - 511 106 PHE CA C 58.94 . 1 - 512 106 PHE C C 175.83 . 1 - 513 106 PHE CB C 39.47 . 1 - 514 107 SER H H 8.11 . 1 - 515 107 SER N N 114.44 . 1 - 516 107 SER CA C 57.96 . 1 - 517 107 SER C C 173.41 . 1 - 518 107 SER CB C 64.75 . 1 - 519 108 GLU H H 8.59 . 1 - 520 108 GLU N N 124.05 . 1 - 521 108 GLU CA C 56.98 . 1 - 522 108 GLU C C 175.90 . 1 - 523 108 GLU CB C 30.43 . 1 - 524 109 GLU H H 8.29 . 1 - 525 109 GLU N N 121.40 . 1 - 526 109 GLU CA C 56.85 . 1 - 527 109 GLU C C 175.75 . 1 - 528 109 GLU CB C 30.25 . 1 - 529 110 TYR H H 8.01 . 1 - 530 110 TYR N N 120.72 . 1 - 531 110 TYR CA C 57.98 . 1 - 534 111 ASN H H 8.15 . 1 - 537 115 PRO CA C 63.87 . 1 - 539 115 PRO CB C 31.61 . 1 - 540 116 GLU H H 8.15 . 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr5997.str.corr b/train_model/shifts/bmr5997.str.corr deleted file mode 100644 index dbaf744..0000000 --- a/train_model/shifts/bmr5997.str.corr +++ /dev/null @@ -1,1105 +0,0 @@ -data_5997 - -#Corrected using PDB structure: 1BGF_ -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -#101 A CA 65.81 55.08 -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -#107 C CB 26.44 31.69 -# -#After reference correction, the following residues still -#have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 1 S C 183.48 173.38 -# 24 N C 181.48 175.13 -# 46 S C 183.48 174.91 -# 47 N C 181.48 174.69 -# 48 N C 182.48 173.92 -# 75 N C 181.48 173.68 -# 95 G C 181.48 173.76 -#119 N C 181.48 174.76 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -# 28 E H 10.34 7.93 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A 0.30 1.00 1.48 2.62 0.01 -# -#bmr5997.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr5997.str file): -#HA CA CB CO N HN -#N/A +0.65 +0.65 +1.48 +2.62 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A +/-0.16 +/-0.17 +/-0.31 +/-0.36 +/-0.07 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A 0.930 0.993 -0.793 0.740 0.513 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A 0.836 0.805 1.439 1.890 0.357 -# -#*Note: CA and CB offsets differences were greater than 0.5ppm, -# Please check for possible misassignment or deuterate effects - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Improving the Accuracy of NMR Structures of Large Proteins Using Pseudocontact -Shifts as Long-range Restraints -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Gaponenko Vadim . . - 2 Sarma Siddhartha P. . - 3 Altieri Amanda S. . - 4 Horita David A. . - 5 Li Jess . . - 6 Byrd R. Andrew . - - stop_ - - _BMRB_accession_number 5997 - _BMRB_flat_file_name bmr5997.str - _Entry_type new - _Submission_date 2003-11-06 - _Accession_date 2003-11-06 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 119 - '15N chemical shifts' 119 - '13C chemical shifts' 304 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Improving the Accuracy of NMR Structures of Large Proteins Using Pseudocontact -Shifts as Long-range Restraints -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code . - _PubMed_ID . - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Gaponenko Vadim . . - 2 Sarma Siddhartha P. . - 3 Altieri Amanda S. . - 4 Horita David A. . - 5 Li Jess . . - 6 Byrd R. Andrew . - - stop_ - - _Journal_abbreviation "J. Biomol. NMR" - _Journal_volume 28 - _Journal_issue 3 - _Page_first 205 - _Page_last 212 - _Year 2004 - - loop_ - _Keyword - - "deuteration" - "ILV-labeling" - "NMR structural accuracy" - "pseudocontact shifts" - "residual dipolar coupling" - "STAT4" - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_STAT4NT - _Saveframe_category molecular_system - - _Mol_system_name "STAT4 N-terminal domain, dimer" - _Abbreviation_common STAT4NT - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - "STAT4NT subunit 1" $STAT4NT - "STAT4NT subunit 2" $STAT4NT - - stop_ - - _System_physical_state native - _System_oligomer_state dimer - _System_paramagnetic no - _System_thiol_state 'not present' - - loop_ - _Magnetic_equivalence_ID - _Magnetically_equivalent_system_component - - 1 "STAT4NT subunit 1" - 1 "STAT4NT subunit 2" - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_STAT4NT - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "STAT4 N-terminal domain" - _Name_variant . - _Abbreviation_common STAT4NT - _Molecular_mass 29500 - _Mol_thiol_state 'not present' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 123 - _Mol_residue_sequence -; -SQWNQVQQLEIKFLEQVDQF -YDDNFPMEIRHLLAQWIENQ -DWEAASNNETMATILLQNLL -IQLDEQLGRVSKEKNLLLIH -NLKRIRKVLQGKFHGNPMHV -AVVISNCLREERRILAAANM -PVQ -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 SER 2 GLN 3 TRP 4 ASN 5 GLN - 6 VAL 7 GLN 8 GLN 9 LEU 10 GLU - 11 ILE 12 LYS 13 PHE 14 LEU 15 GLU - 16 GLN 17 VAL 18 ASP 19 GLN 20 PHE - 21 TYR 22 ASP 23 ASP 24 ASN 25 PHE - 26 PRO 27 MET 28 GLU 29 ILE 30 ARG - 31 HIS 32 LEU 33 LEU 34 ALA 35 GLN - 36 TRP 37 ILE 38 GLU 39 ASN 40 GLN - 41 ASP 42 TRP 43 GLU 44 ALA 45 ALA - 46 SER 47 ASN 48 ASN 49 GLU 50 THR - 51 MET 52 ALA 53 THR 54 ILE 55 LEU - 56 LEU 57 GLN 58 ASN 59 LEU 60 LEU - 61 ILE 62 GLN 63 LEU 64 ASP 65 GLU - 66 GLN 67 LEU 68 GLY 69 ARG 70 VAL - 71 SER 72 LYS 73 GLU 74 LYS 75 ASN - 76 LEU 77 LEU 78 LEU 79 ILE 80 HIS - 81 ASN 82 LEU 83 LYS 84 ARG 85 ILE - 86 ARG 87 LYS 88 VAL 89 LEU 90 GLN - 91 GLY 92 LYS 93 PHE 94 HIS 95 GLY - 96 ASN 97 PRO 98 MET 99 HIS 100 VAL - 101 ALA 102 VAL 103 VAL 104 ILE 105 SER - 106 ASN 107 CYS 108 LEU 109 ARG 110 GLU - 111 GLU 112 ARG 113 ARG 114 ILE 115 LEU - 116 ALA 117 ALA 118 ALA 119 ASN 120 MET - 121 PRO 122 VAL 123 GLN - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1BGF "Stat-4 N-Domain" 99.19 124 98 98 1e-63 - GenBank AAB05605.1 "signal transducer and activator oftranscription 4" 16.44 748 100 100 10e-66 - GenBank AAH31212.1 "STAT4 protein [Homo sapiens]" 16.44 748 100 100 10e-66 - GenBank AAA19692.1 STAT4 16.44 748 98 98 3e-64 - GenBank AAA19453.1 Stat4 16.42 749 98 98 3e-64 - PIR A56047 "gamma-interferon activation site-bindingprotein Stat4 - mouse" 16.44 748 98 98 3e-64 - REF NP_003142.1 "signal transducer and activator oftranscription 4 [Homo sapiens]" 16.44 748 100 100 10e-66 - REF NP_035617.1 "signal transducer and activator oftranscription 4 [Mus musculus]" 16.44 748 98 98 3e-64 - REF XP_346047.1 "similar to STAT4 [Rattus norvegicus]" 11.86 1037 98 98 3e-64 - SWISS-PROT Q14765 "STA4_HUMAN Signal transducer and activator oftranscription 4" 16.44 748 100 100 10e-66 - SWISS-PROT P42228 "STA4_MOUSE Signal transducer and activator oftranscription 4" 16.42 749 98 98 3e-64 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $STAT4NT "house mouse" 10090 Eukaryota Metazoa Mus musculus - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $STAT4NT 'recombinant technology' . . . . . - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $STAT4NT 0.8 mM "[U-15N; U-13C]" - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_Ansig - _Saveframe_category software - - _Name Ansig - _Version 3.3 - - loop_ - _Task - - "peak assignment" - - stop_ - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model INOVA - _Field_strength 600 - -save_ - - -save_NMR_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model INOVA - _Field_strength 800 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -H(C)(CO)NH -(H)C(CO)NH -15N/15N HSQC-NOESY-HSQC -13C/15N HMQC-NOESY-HSQC -13C/13C HMQC-NOESY-HSQC -13C/13C HSQC-NOESY-HSQC -HNCO -HNCA -HN(CO)CA -HN(CA)CB -HN(COCA)CB -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_cond_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 5.3 0.2 n/a - temperature 298 0.5 K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 - DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 - DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_shift_set_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $cond_1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name "STAT4NT subunit 1" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 SER CA C 56.69 0.000 1 - 2 1 SER C C 183.48 0.000 1 - 3 1 SER CB C 62.95 0.000 1 - 4 2 GLN H H 11.17 0.005 1 - 5 2 GLN N N 128.14 0.040 1 - 6 2 GLN CA C 59.65 0.000 1 - 7 2 GLN CB C 28.88 0.000 1 - 8 3 TRP H H 9.46 0.000 1 - 9 3 TRP N N 122.17 0.000 1 - 10 3 TRP CA C 59.08 0.000 1 - 11 3 TRP C C 177.48 0.000 1 - 12 4 ASN H H 7.96 0.001 1 - 13 4 ASN N N 115.89 0.030 1 - 14 4 ASN CA C 56.63 0.000 1 - 15 4 ASN C C 177.48 0.000 1 - 16 4 ASN CB C 38.47 0.000 1 - 17 5 GLN H H 7.35 0.006 1 - 18 5 GLN N N 117.95 0.020 1 - 19 5 GLN CA C 58.89 0.000 1 - 20 5 GLN C C 176.48 0.000 1 - 21 5 GLN CB C 29.01 0.000 1 - 22 6 VAL H H 8.13 0.000 1 - 23 6 VAL N N 121.33 0.030 1 - 24 6 VAL CA C 65.78 0.000 1 - 25 6 VAL C C 178.48 0.000 1 - 26 6 VAL CB C 30.75 0.000 1 - 27 7 GLN H H 7.17 0.000 1 - 28 7 GLN N N 111.83 0.000 1 - 29 7 GLN CA C 57.94 0.000 1 - 30 7 GLN C C 179.48 0.000 1 - 31 7 GLN CB C 29.67 0.000 1 - 32 8 GLN H H 7.08 0.004 1 - 33 8 GLN N N 114.06 0.040 1 - 34 8 GLN CA C 55.30 0.000 1 - 35 8 GLN C C 179.48 0.000 1 - 36 8 GLN CB C 29.07 0.000 1 - 37 9 LEU H H 7.35 0.000 1 - 38 9 LEU N N 120.67 0.000 1 - 39 9 LEU CA C 55.35 0.000 1 - 40 9 LEU C C 178.48 0.000 1 - 41 10 GLU H H 8.54 0.000 1 - 42 10 GLU N N 116.69 0.000 1 - 43 10 GLU CA C 56.54 0.000 1 - 44 10 GLU C C 176.48 0.000 1 - 45 10 GLU CB C 30.31 0.000 1 - 46 11 ILE H H 8.74 0.002 1 - 47 11 ILE N N 122.32 0.080 1 - 48 11 ILE CA C 63.85 0.000 1 - 49 11 ILE C C 179.48 0.000 1 - 50 11 ILE CB C 37.90 0.000 1 - 51 12 LYS H H 8.46 0.001 1 - 52 12 LYS N N 119.08 0.030 1 - 53 12 LYS CA C 59.25 0.000 1 - 54 12 LYS C C 176.48 0.000 1 - 55 12 LYS CB C 31.07 0.000 1 - 56 13 PHE H H 7.41 0.006 1 - 57 13 PHE N N 116.67 0.040 1 - 58 13 PHE CA C 60.20 0.000 1 - 59 13 PHE C C 177.48 0.000 1 - 60 13 PHE CB C 40.30 0.000 1 - 61 14 LEU H H 8.32 0.000 1 - 62 14 LEU N N 122.51 0.000 1 - 63 14 LEU CA C 58.39 0.000 1 - 64 14 LEU C C 175.48 0.000 1 - 65 15 GLU H H 8.55 0.001 1 - 66 15 GLU N N 116.00 0.020 1 - 67 15 GLU CA C 59.18 0.000 1 - 68 15 GLU C C 176.48 0.000 1 - 69 15 GLU CB C 29.07 0.000 1 - 70 16 GLN H H 7.22 0.004 1 - 71 16 GLN N N 117.69 0.020 1 - 72 16 GLN CA C 59.12 0.000 1 - 73 16 GLN CB C 28.69 0.000 1 - 74 17 VAL H H 7.79 0.000 1 - 75 17 VAL N N 119.89 0.000 1 - 76 17 VAL CA C 59.08 0.000 1 - 77 18 ASP H H 8.20 0.001 1 - 78 18 ASP N N 117.60 0.160 1 - 79 18 ASP CA C 58.51 0.000 1 - 80 18 ASP C C 177.48 0.000 1 - 81 18 ASP CB C 42.46 0.000 1 - 82 19 GLN H H 7.69 0.006 1 - 83 19 GLN N N 113.58 0.020 1 - 84 19 GLN CA C 57.82 0.000 1 - 85 19 GLN C C 178.48 0.000 1 - 86 19 GLN CB C 28.65 0.000 1 - 87 20 PHE H H 7.82 0.002 1 - 88 20 PHE N N 117.85 0.030 1 - 89 20 PHE CA C 59.89 0.000 1 - 90 20 PHE C C 178.48 0.000 1 - 91 20 PHE CB C 38.90 0.000 1 - 92 21 TYR H H 7.67 0.012 1 - 93 21 TYR N N 118.12 0.000 1 - 94 21 TYR CA C 61.29 0.000 1 - 95 21 TYR C C 179.48 0.000 1 - 96 21 TYR CB C 38.96 0.000 1 - 97 22 ASP H H 8.39 0.004 1 - 98 22 ASP N N 123.97 0.030 1 - 99 22 ASP CA C 54.54 0.000 1 - 100 22 ASP C C 178.48 0.000 1 - 101 22 ASP CB C 41.00 0.000 1 - 102 23 ASP H H 8.13 0.007 1 - 103 23 ASP N N 116.85 0.020 1 - 104 23 ASP CA C 55.94 0.000 1 - 105 23 ASP C C 178.48 0.000 1 - 106 23 ASP CB C 40.81 0.000 1 - 107 24 ASN H H 8.33 0.008 1 - 108 24 ASN N N 116.49 0.030 1 - 109 24 ASN CA C 55.99 0.000 1 - 110 24 ASN C C 181.48 0.000 1 - 111 24 ASN CB C 40.56 0.000 1 - 112 25 PHE H H 7.86 0.000 1 - 113 25 PHE N N 116.37 0.000 1 - 114 27 MET H H 8.85 0.004 1 - 115 27 MET N N 127.05 0.170 1 - 116 27 MET CA C 58.68 0.000 1 - 117 27 MET C C 179.48 0.000 1 - 118 27 MET CB C 32.88 0.000 1 - 119 28 GLU H H 10.33 0.006 1 - 120 28 GLU N N 117.48 0.020 1 - 121 28 GLU CA C 61.71 0.000 1 - 122 28 GLU C C 174.48 0.000 1 - 123 28 GLU CB C 29.87 0.000 1 - 124 29 ILE H H 7.07 0.007 1 - 125 29 ILE N N 113.80 0.140 1 - 126 29 ILE CA C 63.05 0.000 1 - 127 29 ILE C C 179.48 0.000 1 - 128 29 ILE CB C 36.25 0.000 1 - 129 30 ARG H H 6.40 0.000 1 - 130 30 ARG N N 119.48 0.000 1 - 131 30 ARG CA C 57.93 0.000 1 - 132 30 ARG C C 180.48 0.000 1 - 133 31 HIS H H 7.01 0.000 1 - 134 31 HIS N N 112.48 0.000 1 - 135 31 HIS CA C 58.39 0.000 1 - 136 31 HIS C C 177.48 0.000 1 - 137 32 LEU H H 8.08 0.004 1 - 138 32 LEU N N 117.99 0.000 1 - 139 32 LEU CA C 57.73 0.000 1 - 140 32 LEU C C 178.48 0.000 1 - 141 32 LEU CB C 42.42 0.000 1 - 142 33 LEU H H 7.64 0.004 1 - 143 33 LEU N N 114.83 0.010 1 - 144 33 LEU CA C 52.63 0.000 1 - 145 33 LEU C C 178.48 0.000 1 - 146 33 LEU CB C 40.37 0.000 1 - 147 34 ALA H H 6.57 0.005 1 - 148 34 ALA N N 121.11 0.020 1 - 149 34 ALA CA C 57.84 0.000 1 - 150 34 ALA C C 176.48 0.000 1 - 151 34 ALA CB C 18.74 0.000 1 - 152 35 GLN H H 8.38 0.002 1 - 153 35 GLN N N 114.27 0.000 1 - 154 35 GLN CA C 59.14 0.000 1 - 155 35 GLN C C 177.48 0.000 1 - 156 35 GLN CB C 28.46 0.000 1 - 157 36 TRP H H 8.35 0.000 1 - 158 36 TRP N N 120.08 0.140 1 - 159 36 TRP CA C 63.26 0.000 1 - 160 36 TRP C C 175.48 0.000 1 - 161 36 TRP CB C 28.86 0.000 1 - 162 37 ILE H H 9.42 0.003 1 - 163 37 ILE N N 118.42 0.020 1 - 164 37 ILE CA C 65.74 0.000 1 - 165 37 ILE C C 176.48 0.000 1 - 166 37 ILE CB C 37.74 0.000 1 - 167 38 GLU H H 8.06 0.006 1 - 168 38 GLU N N 116.82 0.050 1 - 169 38 GLU CA C 58.53 0.000 1 - 170 38 GLU C C 179.48 0.000 1 - 171 38 GLU CB C 29.15 0.000 1 - 172 39 ASN H H 7.36 0.004 1 - 173 39 ASN N N 116.06 0.030 1 - 174 39 ASN CA C 53.27 0.000 1 - 175 39 ASN C C 180.48 0.000 1 - 176 39 ASN CB C 39.84 0.000 1 - 177 40 GLN H H 6.86 0.004 1 - 178 40 GLN N N 115.06 0.020 1 - 179 40 GLN CA C 52.14 0.000 1 - 180 40 GLN C C 180.48 0.000 1 - 181 40 GLN CB C 27.12 0.000 1 - 182 41 ASP H H 8.08 0.003 1 - 183 41 ASP N N 120.62 0.120 1 - 184 41 ASP CA C 51.36 0.000 1 - 185 41 ASP C C 179.48 0.000 1 - 186 41 ASP CB C 38.64 0.000 1 - 187 42 TRP H H 7.33 0.006 1 - 188 42 TRP N N 123.48 0.030 1 - 189 42 TRP CA C 59.30 0.000 1 - 190 42 TRP C C 176.48 0.000 1 - 191 42 TRP CB C 28.94 0.000 1 - 192 43 GLU H H 8.38 0.000 1 - 193 43 GLU N N 119.49 0.000 1 - 194 43 GLU C C 175.48 0.000 1 - 195 43 GLU CB C 28.44 0.000 1 - 196 44 ALA H H 7.82 0.004 1 - 197 44 ALA N N 123.35 0.030 1 - 198 44 ALA CA C 54.64 0.000 1 - 199 44 ALA C C 174.48 0.000 1 - 200 44 ALA CB C 18.25 0.000 1 - 201 45 ALA H H 7.68 0.000 1 - 202 45 ALA N N 119.55 0.000 1 - 203 45 ALA CA C 54.53 0.000 1 - 204 45 ALA C C 178.48 0.000 1 - 205 46 SER H H 7.72 0.004 1 - 206 46 SER N N 111.68 0.000 1 - 207 46 SER CA C 61.76 0.000 1 - 208 46 SER C C 183.48 0.000 1 - 209 46 SER CB C 63.46 0.000 1 - 210 47 ASN H H 7.13 0.006 1 - 211 47 ASN N N 114.33 0.000 1 - 212 47 ASN CA C 52.79 0.000 1 - 213 47 ASN C C 181.48 0.000 1 - 214 47 ASN CB C 41.21 0.000 1 - 215 48 ASN H H 7.33 0.004 1 - 216 48 ASN N N 119.26 0.020 1 - 217 48 ASN CA C 53.04 0.000 1 - 218 48 ASN C C 182.48 0.000 1 - 219 48 ASN CB C 40.67 0.000 1 - 220 49 GLU H H 9.21 0.003 1 - 221 49 GLU N N 128.05 0.060 1 - 222 49 GLU CA C 60.71 0.000 1 - 223 49 GLU CB C 29.66 0.000 1 - 224 50 THR H H 8.40 0.001 1 - 225 50 THR N N 118.64 0.040 1 - 226 50 THR CA C 66.96 0.000 1 - 227 50 THR C C 179.48 0.000 1 - 228 50 THR CB C 68.51 0.000 1 - 229 51 MET H H 7.88 0.004 1 - 230 51 MET N N 121.31 0.040 1 - 231 51 MET CA C 58.68 0.000 1 - 232 51 MET C C 177.48 0.000 1 - 233 51 MET CB C 32.82 0.000 1 - 234 52 ALA H H 8.85 0.002 1 - 235 52 ALA N N 119.93 0.020 1 - 236 52 ALA CA C 56.17 0.000 1 - 237 52 ALA C C 176.48 0.000 1 - 238 52 ALA CB C 17.00 0.000 1 - 239 53 THR H H 8.29 0.003 1 - 240 53 THR N N 114.66 0.030 1 - 241 53 THR CA C 67.80 0.000 1 - 242 53 THR C C 179.48 0.000 1 - 243 53 THR CB C 69.05 0.000 1 - 244 54 ILE H H 7.67 0.006 1 - 245 54 ILE N N 122.83 0.000 1 - 246 54 ILE CA C 64.84 0.000 1 - 247 54 ILE CB C 38.02 0.000 1 - 248 55 LEU H H 8.39 0.000 1 - 249 55 LEU N N 119.75 0.000 1 - 250 55 LEU CA C 58.71 0.000 1 - 251 55 LEU C C 175.48 0.000 1 - 252 55 LEU CB C 41.34 0.000 1 - 253 56 LEU H H 8.39 0.000 1 - 254 56 LEU N N 119.24 0.000 1 - 255 56 LEU CA C 58.74 0.000 1 - 256 57 GLN H H 8.21 0.005 1 - 257 57 GLN N N 118.76 0.030 1 - 258 57 GLN CA C 59.23 0.000 1 - 259 57 GLN C C 176.48 0.000 1 - 260 57 GLN CB C 27.98 0.000 1 - 261 58 ASN H H 8.51 0.000 1 - 262 58 ASN N N 118.65 0.000 1 - 263 58 ASN C C 178.48 0.000 1 - 264 59 LEU H H 8.85 0.000 1 - 265 59 LEU N N 125.78 0.000 1 - 266 59 LEU CA C 59.57 0.000 1 - 267 59 LEU C C 177.48 0.000 1 - 268 59 LEU CB C 41.66 0.000 1 - 269 60 LEU H H 8.02 0.001 1 - 270 60 LEU N N 119.13 0.050 1 - 271 60 LEU CA C 58.47 0.000 1 - 272 60 LEU C C 176.48 0.000 1 - 273 60 LEU CB C 40.36 0.000 1 - 274 61 ILE H H 7.75 0.000 1 - 275 61 ILE N N 120.92 0.000 1 - 276 61 ILE C C 176.48 0.000 1 - 277 62 GLN H H 7.89 0.000 1 - 278 62 GLN N N 118.99 0.000 1 - 279 62 GLN C C 176.48 0.000 1 - 280 63 LEU H H 8.56 0.004 1 - 281 63 LEU N N 121.62 0.020 1 - 282 63 LEU CA C 58.75 0.000 1 - 283 63 LEU C C 177.48 0.000 1 - 284 63 LEU CB C 41.21 0.000 1 - 285 64 ASP H H 8.34 0.001 1 - 286 64 ASP N N 120.75 0.010 1 - 287 64 ASP CA C 57.88 0.000 1 - 288 64 ASP C C 175.48 0.000 1 - 289 64 ASP CB C 39.59 0.000 1 - 290 65 GLU H H 8.12 0.000 1 - 291 65 GLU N N 121.78 0.000 1 - 292 65 GLU CA C 59.46 0.000 1 - 293 66 GLN H H 8.09 0.009 1 - 294 66 GLN N N 119.19 0.000 1 - 295 66 GLN CA C 58.37 0.000 1 - 296 66 GLN C C 177.48 0.000 1 - 297 66 GLN CB C 27.38 0.000 1 - 298 67 LEU H H 8.74 0.004 1 - 299 67 LEU N N 121.22 0.030 1 - 300 67 LEU CA C 58.09 0.000 1 - 301 67 LEU C C 175.48 0.000 1 - 302 67 LEU CB C 41.06 0.000 1 - 303 68 GLY H H 8.10 0.000 1 - 304 68 GLY N N 108.00 0.000 1 - 305 68 GLY CA C 47.19 0.000 1 - 306 68 GLY C C 179.48 0.000 1 - 307 69 ARG H H 7.64 0.000 1 - 308 69 ARG N N 122.00 0.000 1 - 309 69 ARG CA C 59.31 0.000 1 - 310 70 VAL H H 8.38 0.000 1 - 311 70 VAL N N 114.67 0.000 1 - 312 71 SER H H 8.05 0.000 1 - 313 71 SER N N 117.98 0.000 1 - 314 71 SER C C 179.48 0.000 1 - 315 72 LYS H H 7.79 0.000 1 - 316 72 LYS N N 123.67 0.000 1 - 317 72 LYS CA C 58.95 0.000 1 - 318 72 LYS C C 177.48 0.000 1 - 319 73 GLU H H 7.74 0.002 1 - 320 73 GLU N N 116.38 0.030 1 - 321 73 GLU CA C 56.91 0.000 1 - 322 73 GLU C C 179.48 0.000 1 - 323 73 GLU CB C 29.57 0.000 1 - 324 74 LYS H H 7.84 0.000 1 - 325 74 LYS N N 116.17 0.000 1 - 326 74 LYS C C 180.48 0.000 1 - 327 74 LYS CB C 29.41 0.000 1 - 328 75 ASN H H 7.63 0.003 1 - 329 75 ASN N N 116.90 0.030 1 - 330 75 ASN CA C 51.98 0.000 1 - 331 75 ASN C C 181.48 0.000 1 - 332 75 ASN CB C 37.92 0.000 1 - 333 76 LEU H H 8.08 0.004 1 - 334 76 LEU N N 124.86 0.030 1 - 335 76 LEU CA C 58.88 0.000 1 - 336 76 LEU CB C 41.54 0.000 1 - 337 77 LEU H H 8.23 0.001 1 - 338 77 LEU N N 117.61 0.050 1 - 339 77 LEU CA C 57.97 0.000 1 - 340 77 LEU C C 176.48 0.000 1 - 341 77 LEU CB C 40.86 0.000 1 - 342 78 LEU H H 7.30 0.000 1 - 343 78 LEU N N 118.02 0.060 1 - 344 78 LEU CA C 57.62 0.000 1 - 345 78 LEU CB C 41.45 0.000 1 - 346 79 ILE H H 8.42 0.000 1 - 347 79 ILE N N 120.34 0.000 1 - 348 79 ILE CA C 66.01 0.000 1 - 349 79 ILE C C 178.48 0.000 1 - 350 80 HIS H H 8.40 0.007 1 - 351 80 HIS N N 116.08 0.060 1 - 352 80 HIS CA C 59.23 0.000 1 - 353 80 HIS C C 177.48 0.000 1 - 354 80 HIS CB C 29.38 0.000 1 - 355 81 ASN H H 8.49 0.004 1 - 356 81 ASN N N 116.87 0.000 1 - 357 81 ASN CA C 56.06 0.000 1 - 358 81 ASN C C 177.48 0.000 1 - 359 81 ASN CB C 38.17 0.000 1 - 360 82 LEU H H 8.91 0.007 1 - 361 82 LEU N N 119.90 0.020 1 - 362 82 LEU CA C 58.32 0.000 1 - 363 82 LEU C C 176.48 0.000 1 - 364 82 LEU CB C 41.21 0.000 1 - 365 83 LYS H H 8.18 0.005 1 - 366 83 LYS N N 118.24 0.010 1 - 367 83 LYS CA C 60.83 0.000 1 - 368 83 LYS C C 176.48 0.000 1 - 369 83 LYS CB C 32.04 0.000 1 - 370 84 ARG H H 7.23 0.000 1 - 371 84 ARG N N 119.33 0.060 1 - 372 84 ARG CA C 59.37 0.000 1 - 373 84 ARG CB C 29.47 0.000 1 - 374 85 ILE H H 8.22 0.004 1 - 375 85 ILE N N 118.52 0.080 1 - 376 85 ILE CA C 64.54 0.000 1 - 377 85 ILE C C 178.48 0.000 1 - 378 85 ILE CB C 37.76 0.000 1 - 379 86 ARG H H 8.37 0.000 1 - 380 86 ARG N N 120.65 0.000 1 - 381 86 ARG CA C 59.98 0.000 1 - 382 86 ARG C C 178.48 0.000 1 - 383 87 LYS H H 7.23 0.000 1 - 384 87 LYS N N 117.15 0.000 1 - 385 87 LYS CA C 60.05 0.000 1 - 386 87 LYS C C 175.48 0.000 1 - 387 87 LYS CB C 32.04 0.000 1 - 388 88 VAL H H 7.77 0.001 1 - 389 88 VAL N N 119.67 0.030 1 - 390 88 VAL CA C 65.77 0.000 1 - 391 88 VAL CB C 31.61 0.000 1 - 392 89 LEU H H 8.39 0.000 1 - 393 89 LEU N N 119.69 0.000 1 - 394 89 LEU C C 177.48 0.000 1 - 395 90 GLN H H 8.13 0.004 1 - 396 90 GLN N N 116.65 0.010 1 - 397 90 GLN CA C 59.23 0.000 1 - 398 90 GLN C C 177.48 0.000 1 - 399 90 GLN CB C 28.21 0.000 1 - 400 91 GLY H H 7.86 0.000 1 - 401 91 GLY N N 105.41 0.000 1 - 402 91 GLY CA C 46.84 0.000 1 - 403 91 GLY C C 179.48 0.000 1 - 404 92 LYS H H 8.07 0.000 1 - 405 92 LYS N N 120.92 0.000 1 - 406 92 LYS CA C 58.23 0.000 1 - 407 92 LYS C C 176.48 0.000 1 - 408 93 PHE H H 8.29 0.002 1 - 409 93 PHE N N 116.18 0.150 1 - 410 93 PHE CA C 58.08 0.000 1 - 411 93 PHE C C 179.48 0.000 1 - 412 93 PHE CB C 38.37 0.000 1 - 413 94 HIS H H 7.85 0.002 1 - 414 94 HIS N N 116.03 0.040 1 - 415 94 HIS CA C 57.56 0.000 1 - 416 94 HIS C C 179.48 0.000 1 - 417 94 HIS CB C 28.40 0.000 1 - 418 95 GLY H H 8.20 0.000 1 - 419 95 GLY N N 107.16 0.000 1 - 420 95 GLY CA C 46.02 0.000 1 - 421 95 GLY C C 181.48 0.000 1 - 422 96 ASN H H 7.91 0.005 1 - 423 96 ASN N N 116.49 0.020 1 - 424 96 ASN CA C 51.80 0.000 1 - 425 96 ASN CB C 38.47 0.000 1 - 426 97 PRO C C 176.48 0.000 1 - 427 98 MET H H 8.79 0.000 1 - 428 98 MET N N 117.54 0.000 1 - 429 98 MET CA C 60.26 0.000 1 - 430 99 HIS H H 7.64 0.003 1 - 431 99 HIS N N 115.21 0.020 1 - 432 99 HIS CA C 58.41 0.000 1 - 433 99 HIS C C 178.48 0.000 1 - 434 99 HIS CB C 28.72 0.000 1 - 435 100 VAL H H 7.34 0.001 1 - 436 100 VAL N N 118.16 0.060 1 - 437 100 VAL CA C 66.19 0.000 1 - 438 100 VAL C C 179.48 0.000 1 - 439 100 VAL CB C 30.62 0.000 1 - 440 101 ALA H H 7.31 0.000 1 - 441 101 ALA N N 120.36 0.000 1 - 442 101 ALA CA C 66.17 0.000 1 - 443 101 ALA C C 176.48 0.000 1 - 444 101 ALA CB C 17.37 0.000 1 - 445 102 VAL H H 7.92 0.003 1 - 446 102 VAL N N 119.98 0.050 1 - 447 102 VAL CA C 66.39 0.000 1 - 448 102 VAL C C 177.48 0.000 1 - 449 102 VAL CB C 31.52 0.000 1 - 450 103 VAL H H 7.64 0.001 1 - 451 103 VAL N N 120.48 0.030 1 - 452 103 VAL CA C 66.55 0.000 1 - 453 103 VAL C C 176.48 0.000 1 - 454 103 VAL CB C 31.28 0.000 1 - 455 104 ILE H H 8.07 0.000 1 - 456 104 ILE N N 120.71 0.000 1 - 457 104 ILE CA C 66.55 0.000 1 - 458 104 ILE C C 177.48 0.000 1 - 459 105 SER H H 8.19 0.004 1 - 460 105 SER N N 113.38 0.010 1 - 461 105 SER CA C 61.97 0.000 1 - 462 105 SER C C 177.48 0.000 1 - 463 105 SER CB C 62.88 0.000 1 - 464 106 ASN H H 8.50 0.000 1 - 465 106 ASN N N 119.58 0.030 1 - 466 106 ASN CA C 56.15 0.000 1 - 467 106 ASN CB C 37.99 0.000 1 - 468 107 CYS H H 8.33 0.004 1 - 469 107 CYS N N 121.22 0.030 1 - 470 107 CYS CA C 64.48 0.000 1 - 471 107 CYS C C 179.48 0.000 1 - 472 107 CYS CB C 26.09 0.000 1 - 473 108 LEU H H 8.09 0.001 1 - 474 108 LEU N N 118.10 0.190 1 - 475 108 LEU CA C 58.40 0.000 1 - 476 108 LEU CB C 40.41 0.000 1 - 477 109 ARG H H 8.12 0.002 1 - 478 109 ARG N N 119.22 0.030 1 - 479 109 ARG CA C 59.78 0.000 1 - 480 109 ARG C C 176.48 0.000 1 - 481 109 ARG CB C 30.19 0.000 1 - 482 110 GLU H H 8.27 0.006 1 - 483 110 GLU N N 122.78 0.030 1 - 484 110 GLU CA C 58.49 0.000 1 - 485 110 GLU C C 176.48 0.000 1 - 486 110 GLU CB C 27.68 0.000 1 - 487 111 GLU H H 8.12 0.005 1 - 488 111 GLU N N 117.96 0.010 1 - 489 111 GLU CA C 60.15 0.000 1 - 490 111 GLU C C 176.48 0.000 1 - 491 111 GLU CB C 30.68 0.000 1 - 492 112 ARG H H 7.44 0.001 1 - 493 112 ARG N N 115.19 0.000 1 - 494 112 ARG CA C 60.68 0.000 1 - 495 112 ARG C C 176.48 0.000 1 - 496 112 ARG CB C 29.91 0.000 1 - 497 113 ARG H H 8.05 0.004 1 - 498 113 ARG N N 122.20 0.000 1 - 499 113 ARG CA C 59.76 0.000 1 - 500 113 ARG C C 176.48 0.000 1 - 501 113 ARG CB C 29.61 0.000 1 - 502 114 ILE H H 8.21 0.000 1 - 503 114 ILE N N 122.47 0.000 1 - 504 114 ILE CA C 64.73 0.000 1 - 505 114 ILE C C 178.48 0.000 1 - 506 115 LEU H H 8.55 0.004 1 - 507 115 LEU N N 119.73 0.050 1 - 508 115 LEU CA C 58.54 0.000 1 - 509 115 LEU C C 176.48 0.000 1 - 510 115 LEU CB C 41.05 0.000 1 - 511 116 ALA H H 7.77 0.006 1 - 512 116 ALA N N 119.35 0.030 1 - 513 116 ALA CA C 54.73 0.000 1 - 514 116 ALA C C 174.48 0.000 1 - 515 116 ALA CB C 17.43 0.000 1 - 516 117 ALA H H 7.86 0.000 1 - 517 117 ALA N N 122.69 0.000 1 - 518 117 ALA CA C 54.56 0.000 1 - 519 117 ALA C C 176.48 0.000 1 - 520 117 ALA CB C 17.59 0.000 1 - 521 118 ALA H H 7.70 0.000 1 - 522 118 ALA N N 119.36 0.000 1 - 523 118 ALA CA C 52.82 0.000 1 - 524 118 ALA C C 177.48 0.000 1 - 525 119 ASN H H 7.64 0.000 1 - 526 119 ASN N N 115.03 0.000 1 - 527 119 ASN CA C 53.63 0.000 1 - 528 119 ASN C C 181.48 0.000 1 - 529 119 ASN CB C 38.40 0.000 1 - 530 120 MET H H 7.89 0.004 1 - 531 120 MET N N 119.90 0.030 1 - 532 120 MET CA C 53.51 0.000 1 - 533 120 MET CB C 32.36 0.000 1 - 534 122 VAL H H 8.23 0.001 1 - 535 122 VAL N N 119.75 0.030 1 - 536 122 VAL CA C 62.50 0.000 1 - 537 122 VAL C C 180.48 0.000 1 - 538 122 VAL CB C 32.41 0.000 1 - 539 123 GLN H H 7.91 0.001 1 - 540 123 GLN N N 127.58 0.080 1 - 541 123 GLN CA C 57.20 0.000 1 - 542 123 GLN CB C 30.52 0.000 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr6050.str.corr b/train_model/shifts/bmr6050.str.corr deleted file mode 100644 index eb43d0a..0000000 --- a/train_model/shifts/bmr6050.str.corr +++ /dev/null @@ -1,987 +0,0 @@ -data_6050 - -#Corrected using PDB structure: 1BNZA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 1 A HA 4.21 3.49 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.04 N/A N/A N/A N/A -0.03 -# -#bmr6050.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr6050.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 N/A N/A N/A N/A +/-0.08 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.919 N/A N/A N/A N/A 0.729 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.120 N/A N/A N/A N/A 0.284 -# - - - -####################### -# Entry information # -####################### - - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Solution structure of Sso7d mutant (K12L), NMR, 4 structures -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Recca T. . . - 2 Consonni R. . . - 3 Alberti E. . . - 4 Arosio I. . . - 5 Zetta L. . . - - stop_ - - _BMRB_accession_number 6050 - _BMRB_flat_file_name bmr6050.str - _Entry_type new - _Submission_date 2003-12-16 - _Accession_date 2003-12-16 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 388 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Structural determinants responsible for the thermostability of Sso7d and -its single point mutants - -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code . - _PubMed_ID 17340638 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Consonni R. . . - 2 Arosio I. . . - 3 Recca T. . . - 4 Fusi P. . . - 5 Zetta L. . . - - stop_ - - _Journal_abbreviation Proteins - _Journal_volume ? - _Journal_issue ? - _Page_first ? - _Page_last ? - _Year 2007 - - loop_ - _Keyword - - "RNASE AND DNA-BINDING PROTEIN" - - "THERMOSTABLE RIBONUCLEASE" - - NMR - - "SULFOLOBUS SOLFATARICUS" - - "SINGLE POINT MUTATION" - - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - - -save_system_Rnase_SSO7D - _Saveframe_category molecular_system - - _Mol_system_name "Endoribonuclease SSO7D single point mutant K12L" - _Abbreviation_common "Rnase SSO7D" - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - "Endoribounuclease SSO7D" $SSO7D_K12L - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'not present' - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1R83 ? . - PDB 2CRV ? . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - - -save_SSO7D_K12L - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common SSO7D - _Name_variant K12L - _Abbreviation_common K12L - _Mol_thiol_state 'not present' - - ############################## - # Polymer residue sequence # - ############################## - - - _Residue_count 62 - _Mol_residue_sequence -; -ATVKFKYKGEELQVDISKIK -KVWRVGKMISFTYDEGGGKT -GRGAVSEKDAPKKLLQMLEK -QK -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 ALA 2 THR 3 VAL 4 LYS 5 PHE - 6 LYS 7 TYR 8 LYS 9 GLY 10 GLU - 11 GLU 12 LEU 13 GLN 14 VAL 15 ASP - 16 ILE 17 SER 18 LYS 19 ILE 20 LYS - 21 LYS 22 VAL 23 TRP 24 ARG 25 VAL - 26 GLY 27 LYS 28 MET 29 ILE 30 SER - 31 PHE 32 THR 33 TYR 34 ASP 35 GLU - 36 GLY 37 GLY 38 GLY 39 LYS 40 THR - 41 GLY 42 ARG 43 GLY 44 ALA 45 VAL - 46 SER 47 GLU 48 LYS 49 ASP 50 ALA - 51 PRO 52 LYS 53 LYS 54 LEU 55 LEU - 56 GLN 57 MET 58 LEU 59 GLU 60 LYS - 61 GLN 62 LYS - -stop_ - -save_ - - - #################### - # Natural source # - #################### - - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - _Details - - $SSO7D_K12L - "Sulfolobus solfataricus" - 2287 - Archaea - . - Sulfolobus - solfataricus - archaeobacterium - - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $SSO7D_K12L - 'recombinant technology' - "E. coli" - Escherichia - coli - . - . - - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $SSO7D_K12L 2 mM . - D2O 10 % . - H2O 90 % . - - stop_ - -save_ - - -save_sample_2 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $SSO7D_K12L 2 mM . - D2O 100 % . - H2O 90 % . - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - - -save_FELIX - _Saveframe_category software - - _Name FELIX - _Version 98.0 - - loop_ - _Task - - "data analysis" - - - stop_ - - _Details "Molecular Simulation Inc." - -save_ - - -save_DISCOVER - _Saveframe_category software - - _Name DISCOVER - _Version 3.0 - - loop_ - _Task - - "structure solution" - - refinement - - - stop_ - - _Details Dauber-Osguthorpe - -save_ - - -save_XWINNMR - _Saveframe_category software - - _Name XWINNMR - _Version 2.6 - - loop_ - _Task - - collection - - - stop_ - - _Details Bruker - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - - -save_NMR_spectrometer - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DMX - _Field_strength 500 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -DQF-COSY -2D TOCSY -2D NOESY -; - -save_ - - -####################### -# Sample conditions # -####################### - - -save_sample_cond_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 4.5 0.2 pH - temperature 300 1 K - pressure 1 . atm - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique (geminal atoms and geminal methyl # -# groups with identical chemical shifts # -# are assumed to be assigned to # -# stereospecific atoms) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. Tyr HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons or Trp HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - - -save_chemical_shift_set_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - - stop_ - - _Sample_conditions_label $sample_cond_1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name "Endoribounuclease SSO7D" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 ALA HA H 4.25 0.03 1 - 2 1 ALA HB H 1.46 0.03 1 - 3 2 THR H H 8.58 0.03 1 - 4 2 THR HA H 4.95 0.03 1 - 5 2 THR HB H 3.83 0.03 1 - 6 2 THR HG2 H 1.05 0.03 1 - 7 3 VAL H H 8.90 0.03 1 - 8 3 VAL HA H 4.36 0.03 1 - 9 3 VAL HB H 1.68 0.03 1 - 10 3 VAL HG1 H 0.66 0.03 1 - 11 3 VAL HG2 H 0.58 0.03 1 - 12 4 LYS H H 8.48 0.03 1 - 13 4 LYS HA H 5.39 0.03 1 - 14 4 LYS HB3 H 1.72 0.03 1 - 15 4 LYS HB2 H 1.83 0.03 1 - 16 4 LYS HG3 H 1.25 0.03 1 - 17 4 LYS HG2 H 1.39 0.03 1 - 18 4 LYS HD2 H 1.62 0.03 1 - 19 4 LYS HD3 H 1.62 0.03 1 - 20 4 LYS HE2 H 2.87 0.03 1 - 21 4 LYS HE3 H 2.87 0.03 1 - 22 5 PHE H H 8.68 0.03 1 - 23 5 PHE HA H 5.05 0.03 1 - 24 5 PHE HB3 H 3.16 0.03 1 - 25 5 PHE HD1 H 7.08 0.03 1 - 26 5 PHE HD2 H 7.08 0.03 1 - 27 5 PHE HE1 H 6.99 0.03 1 - 28 5 PHE HE2 H 6.99 0.03 1 - 29 5 PHE HB2 H 3.24 0.03 1 - 30 6 LYS H H 8.72 0.03 1 - 31 6 LYS HA H 5.21 0.03 1 - 32 6 LYS HB3 H 1.69 0.03 1 - 33 6 LYS HB2 H 1.77 0.03 1 - 34 6 LYS HG3 H 1.25 0.03 1 - 35 6 LYS HG2 H 1.39 0.03 1 - 36 6 LYS HD2 H 1.59 0.03 1 - 37 6 LYS HD3 H 1.59 0.03 1 - 38 6 LYS HE2 H 2.92 0.03 1 - 39 6 LYS HE3 H 2.92 0.03 1 - 40 7 TYR H H 9.00 0.03 1 - 41 7 TYR HA H 4.82 0.03 1 - 42 7 TYR HB3 H 2.91 0.03 1 - 43 7 TYR HB2 H 3.19 0.03 1 - 44 7 TYR HD1 H 7.33 0.03 1 - 45 7 TYR HD2 H 7.33 0.03 1 - 46 7 TYR HE1 H 6.92 0.03 1 - 47 7 TYR HE2 H 6.92 0.03 1 - 48 8 LYS H H 9.15 0.03 1 - 49 8 LYS HA H 3.62 0.03 1 - 50 8 LYS HB2 H 1.52 0.03 1 - 51 8 LYS HB3 H 1.52 0.03 1 - 52 8 LYS HG3 H 0.52 0.03 1 - 53 8 LYS HG2 H 0.81 0.03 1 - 54 8 LYS HD2 H 1.78 0.03 1 - 55 8 LYS HD3 H 1.78 0.03 1 - 56 8 LYS HE2 H 2.89 0.03 1 - 57 8 LYS HE3 H 2.89 0.03 1 - 58 9 GLY H H 8.49 0.03 1 - 59 9 GLY HA3 H 3.60 0.03 1 - 60 9 GLY HA2 H 4.16 0.03 1 - 61 10 GLU H H 7.89 0.03 1 - 62 10 GLU HA H 4.61 0.03 1 - 63 10 GLU HB2 H 2.04 0.03 1 - 64 10 GLU HB3 H 2.04 0.03 1 - 65 10 GLU HG3 H 2.28 0.03 1 - 66 10 GLU HG2 H 2.37 0.03 1 - 67 11 GLU H H 8.67 0.03 1 - 68 11 GLU HA H 4.52 0.03 1 - 69 11 GLU HB3 H 1.83 0.03 1 - 70 11 GLU HG3 H 2.08 0.03 1 - 71 11 GLU HG2 H 2.16 0.03 1 - 72 11 GLU HB2 H 1.97 0.03 1 - 73 12 LEU H H 8.82 0.03 1 - 74 12 LEU HA H 4.51 0.03 1 - 75 12 LEU HB3 H 0.45 0.03 1 - 76 12 LEU HG H 1.34 0.03 1 - 77 12 LEU HB2 H 0.90 0.03 1 - 78 12 LEU HD2 H 0.81 0.03 1 - 79 12 LEU HD1 H 0.86 0.03 1 - 80 13 GLN H H 7.92 0.03 1 - 81 13 GLN HA H 5.35 0.03 1 - 82 13 GLN HB2 H 1.83 0.03 1 - 83 13 GLN HB3 H 1.83 0.03 1 - 84 13 GLN HG2 H 2.15 0.03 1 - 85 13 GLN HG3 H 2.15 0.03 1 - 86 13 GLN HE21 H 7.55 0.03 1 - 87 13 GLN HE22 H 6.84 0.03 1 - 88 14 VAL H H 8.66 0.03 1 - 89 14 VAL HA H 4.32 0.03 1 - 90 14 VAL HB H 1.52 0.03 1 - 91 14 VAL HG1 H 0.46 0.03 1 - 92 14 VAL HG2 H 0.41 0.03 1 - 93 15 ASP H H 8.67 0.03 1 - 94 15 ASP HA H 4.62 0.03 1 - 95 15 ASP HB2 H 2.58 0.03 1 - 96 15 ASP HB3 H 2.58 0.03 1 - 97 16 ILE H H 8.38 0.03 1 - 98 16 ILE HA H 3.63 0.03 1 - 99 16 ILE HB H 1.76 0.03 1 - 100 16 ILE HG12 H 1.06 0.03 1 - 101 16 ILE HG13 H 1.06 0.03 1 - 102 16 ILE HG2 H 0.81 0.03 1 - 103 16 ILE HD1 H 0.56 0.03 1 - 104 17 SER H H 8.93 0.03 1 - 105 17 SER HA H 4.25 0.03 1 - 106 17 SER HB2 H 3.98 0.03 1 - 107 17 SER HB3 H 3.98 0.03 1 - 108 18 LYS H H 8.04 0.03 1 - 109 18 LYS HA H 4.56 0.03 1 - 110 18 LYS HB2 H 2.04 0.03 1 - 111 18 LYS HB3 H 2.04 0.03 1 - 112 18 LYS HG3 H 1.50 0.03 1 - 113 18 LYS HD2 H 2.44 0.03 1 - 114 18 LYS HD3 H 2.44 0.03 1 - 115 18 LYS HE2 H 3.07 0.03 1 - 116 18 LYS HE3 H 3.07 0.03 1 - 117 18 LYS HG2 H 1.69 0.03 1 - 118 19 ILE H H 7.52 0.03 1 - 119 19 ILE HA H 4.16 0.03 1 - 120 19 ILE HB H 1.99 0.03 1 - 121 19 ILE HG13 H 1.06 0.03 1 - 122 19 ILE HG12 H 1.36 0.03 1 - 123 19 ILE HD1 H 0.09 0.03 1 - 124 19 ILE HG2 H 0.82 0.03 1 - 125 20 LYS H H 7.54 0.03 1 - 126 20 LYS HA H 4.50 0.03 1 - 127 20 LYS HB3 H 1.85 0.03 1 - 128 20 LYS HE2 H 3.00 0.03 1 - 129 20 LYS HE3 H 3.00 0.03 1 - 130 20 LYS HB2 H 1.83 0.03 1 - 131 21 LYS HB3 H 1.84 0.03 1 - 132 21 LYS HG2 H 1.47 0.03 1 - 133 21 LYS HG3 H 1.47 0.03 1 - 134 21 LYS HD2 H 1.70 0.03 1 - 135 21 LYS HD3 H 1.70 0.03 1 - 136 21 LYS HE2 H 3.01 0.03 1 - 137 21 LYS HE3 H 3.01 0.03 1 - 138 21 LYS HB2 H 1.94 0.03 1 - 139 22 VAL H H 8.39 0.03 1 - 140 22 VAL HA H 5.28 0.03 1 - 141 22 VAL HB H 1.77 0.03 1 - 142 22 VAL HG1 H 0.92 0.03 1 - 143 22 VAL HG2 H 0.92 0.03 1 - 144 23 TRP H H 9.34 0.03 1 - 145 23 TRP HA H 4.96 0.03 1 - 146 23 TRP HB3 H 3.23 0.03 1 - 147 23 TRP HD1 H 7.00 0.03 1 - 148 23 TRP HE1 H 10.10 0.03 1 - 149 23 TRP HE3 H 7.21 0.03 1 - 150 23 TRP HZ2 H 7.34 0.03 1 - 151 23 TRP HZ3 H 6.92 0.03 1 - 152 23 TRP HH2 H 6.91 0.03 1 - 153 23 TRP HB2 H 3.48 0.03 1 - 154 24 ARG H H 8.84 0.03 1 - 155 24 ARG HA H 4.95 0.03 1 - 156 24 ARG HB3 H 1.72 0.03 1 - 157 24 ARG HG3 H 1.51 0.03 1 - 158 24 ARG HD3 H 3.21 0.03 1 - 159 24 ARG HE H 7.58 0.03 1 - 160 24 ARG HB2 H 1.86 0.03 1 - 161 24 ARG HG2 H 1.59 0.03 1 - 162 24 ARG HD2 H 3.32 0.03 1 - 163 25 VAL H H 8.66 0.03 1 - 164 25 VAL HA H 4.25 0.03 1 - 165 25 VAL HB H 2.02 0.03 1 - 166 25 VAL HG1 H 1.01 0.03 1 - 167 25 VAL HG2 H 0.96 0.03 1 - 168 26 GLY H H 8.93 0.03 1 - 169 26 GLY HA3 H 3.71 0.03 1 - 170 26 GLY HA2 H 4.01 0.03 1 - 171 27 LYS HA H 4.43 0.03 1 - 172 27 LYS HB2 H 1.76 0.03 1 - 173 27 LYS HB3 H 1.76 0.03 1 - 174 27 LYS HG3 H 1.49 0.03 1 - 175 27 LYS HD2 H 2.18 0.03 1 - 176 27 LYS HD3 H 2.18 0.03 1 - 177 27 LYS HE2 H 3.03 0.03 1 - 178 27 LYS HE3 H 3.03 0.03 1 - 179 27 LYS HG2 H 2.47 0.03 1 - 180 28 MET H H 8.19 0.03 1 - 181 28 MET HA H 5.00 0.03 1 - 182 28 MET HB3 H 1.77 0.03 1 - 183 28 MET HG3 H 2.46 0.03 1 - 184 28 MET HB2 H 2.19 0.03 1 - 185 28 MET HG2 H 2.62 0.03 1 - 186 29 ILE H H 9.32 0.03 1 - 187 29 ILE HA H 4.43 0.03 1 - 188 29 ILE HB H 2.02 0.03 1 - 189 29 ILE HG12 H 1.23 0.03 1 - 190 29 ILE HG13 H 1.23 0.03 1 - 191 29 ILE HG2 H 0.71 0.03 1 - 192 30 SER H H 8.77 0.03 1 - 193 30 SER HA H 4.67 0.03 1 - 194 30 SER HB3 H 2.14 0.03 1 - 195 30 SER HB2 H 2.50 0.03 1 - 196 31 PHE H H 7.59 0.03 1 - 197 31 PHE HA H 5.64 0.03 1 - 198 31 PHE HB3 H 3.04 0.03 1 - 199 31 PHE HD1 H 6.54 0.03 1 - 200 31 PHE HD2 H 6.54 0.03 1 - 201 31 PHE HE1 H 6.31 0.03 1 - 202 31 PHE HE2 H 6.31 0.03 1 - 203 31 PHE HZ H 5.63 0.03 1 - 204 31 PHE HB2 H 3.20 0.03 1 - 205 32 THR H H 9.02 0.03 1 - 206 32 THR HA H 5.64 0.03 1 - 207 32 THR HB H 4.33 0.03 1 - 208 32 THR HG2 H 1.39 0.03 1 - 209 33 TYR H H 8.61 0.03 1 - 210 33 TYR HA H 5.51 0.03 1 - 211 33 TYR HB3 H 2.65 0.03 1 - 212 33 TYR HD1 H 6.67 0.03 1 - 213 33 TYR HD2 H 6.67 0.03 1 - 214 33 TYR HE1 H 6.57 0.03 1 - 215 33 TYR HE2 H 6.57 0.03 1 - 216 33 TYR HB2 H 2.88 0.03 1 - 217 34 ASP H H 8.93 0.03 1 - 218 34 ASP HA H 4.76 0.03 1 - 219 34 ASP HB3 H 2.69 0.03 1 - 220 34 ASP HB2 H 2.98 0.03 1 - 221 35 GLU H H 8.44 0.03 1 - 222 35 GLU HA H 4.52 0.03 1 - 223 35 GLU HB2 H 1.81 0.03 1 - 224 35 GLU HB3 H 1.81 0.03 1 - 225 35 GLU HG3 H 2.17 0.03 1 - 226 35 GLU HG2 H 2.41 0.03 1 - 227 36 GLY H H 8.56 0.03 1 - 228 36 GLY HA3 H 3.86 0.03 1 - 229 36 GLY HA2 H 4.50 0.03 1 - 230 37 GLY H H 8.86 0.03 1 - 231 37 GLY HA2 H 3.92 0.03 1 - 232 37 GLY HA3 H 3.92 0.03 1 - 233 38 GLY H H 9.03 0.03 1 - 234 38 GLY HA3 H 3.69 0.03 1 - 235 38 GLY HA2 H 4.17 0.03 1 - 236 39 LYS H H 7.53 0.03 1 - 237 39 LYS HA H 4.15 0.03 1 - 238 39 LYS HB2 H 1.85 0.03 1 - 239 39 LYS HB3 H 1.85 0.03 1 - 240 39 LYS HG2 H 1.47 0.03 1 - 241 39 LYS HG3 H 1.47 0.03 1 - 242 39 LYS HD2 H 1.70 0.03 1 - 243 39 LYS HD3 H 1.70 0.03 1 - 244 39 LYS HE2 H 2.80 0.03 1 - 245 39 LYS HE3 H 2.80 0.03 1 - 246 40 THR H H 8.61 0.03 1 - 247 40 THR HA H 4.90 0.03 1 - 248 40 THR HB H 3.94 0.03 1 - 249 40 THR HG2 H 1.22 0.03 1 - 250 41 GLY H H 8.62 0.03 1 - 251 41 GLY HA3 H 2.55 0.03 1 - 252 41 GLY HA2 H 4.20 0.03 1 - 253 42 ARG H H 7.79 0.03 1 - 254 42 ARG HA H 5.17 0.03 1 - 255 42 ARG HB3 H 1.59 0.03 1 - 256 42 ARG HB2 H 1.73 0.03 1 - 257 42 ARG HG2 H 1.53 0.03 1 - 258 42 ARG HG3 H 1.53 0.03 1 - 259 42 ARG HD2 H 3.21 0.03 1 - 260 42 ARG HD3 H 3.21 0.03 1 - 261 42 ARG HE H 7.21 0.03 1 - 262 43 GLY H H 7.76 0.03 1 - 263 43 GLY HA3 H 2.40 0.03 1 - 264 43 GLY HA2 H 3.90 0.03 1 - 265 44 ALA H H 6.76 0.03 1 - 266 44 ALA HA H 5.06 0.03 1 - 267 44 ALA HB H 1.14 0.03 1 - 268 45 VAL H H 9.10 0.03 1 - 269 45 VAL HA H 4.73 0.03 1 - 270 45 VAL HB H 2.17 0.03 1 - 271 45 VAL HG1 H 1.06 0.03 1 - 272 45 VAL HG2 H 0.99 0.03 1 - 273 46 SER H H 9.10 0.03 1 - 274 46 SER HA H 4.90 0.03 1 - 275 46 SER HB3 H 4.00 0.03 1 - 276 46 SER HB2 H 4.18 0.03 1 - 277 47 GLU H H 8.78 0.03 1 - 278 47 GLU HA H 3.87 0.03 1 - 279 47 GLU HB2 H 2.04 0.03 1 - 280 47 GLU HB3 H 2.04 0.03 1 - 281 47 GLU HG3 H 2.21 0.03 1 - 282 47 GLU HG2 H 2.36 0.03 1 - 283 48 LYS H H 8.12 0.03 1 - 284 48 LYS HA H 4.15 0.03 1 - 285 48 LYS HB2 H 1.83 0.03 1 - 286 48 LYS HB3 H 1.83 0.03 1 - 287 48 LYS HG2 H 1.47 0.03 1 - 288 48 LYS HG3 H 1.47 0.03 1 - 289 48 LYS HD2 H 1.72 0.03 1 - 290 48 LYS HD3 H 1.72 0.03 1 - 291 48 LYS HE2 H 3.04 0.03 1 - 292 48 LYS HE3 H 3.04 0.03 1 - 293 49 ASP H H 7.57 0.03 1 - 294 49 ASP HA H 4.87 0.03 1 - 295 49 ASP HB3 H 2.62 0.03 1 - 296 49 ASP HB2 H 3.01 0.03 1 - 297 50 ALA H H 7.47 0.03 1 - 298 50 ALA HA H 4.38 0.03 1 - 299 50 ALA HB H 1.32 0.03 1 - 300 51 PRO HA H 4.73 0.03 1 - 301 51 PRO HB3 H 2.08 0.03 1 - 302 51 PRO HG3 H 1.88 0.03 1 - 303 51 PRO HD3 H 3.41 0.03 1 - 304 51 PRO HB2 H 2.58 0.03 1 - 305 51 PRO HG2 H 2.28 0.03 1 - 306 51 PRO HD2 H 4.25 0.03 1 - 307 52 LYS H H 9.13 0.03 1 - 308 52 LYS HA H 3.90 0.03 1 - 309 52 LYS HB3 H 1.79 0.03 1 - 310 52 LYS HG2 H 1.45 0.03 1 - 311 52 LYS HE2 H 3.00 0.03 1 - 312 52 LYS HE3 H 3.00 0.03 1 - 313 52 LYS HB2 H 1.92 0.03 1 - 314 53 LYS H H 9.85 0.03 1 - 315 53 LYS HA H 3.94 0.03 1 - 316 53 LYS HB3 H 1.75 0.03 1 - 317 53 LYS HG3 H 2.26 0.03 1 - 318 53 LYS HG2 H 2.50 0.03 1 - 319 53 LYS HB2 H 1.88 0.03 1 - 320 54 LEU H H 7.36 0.03 1 - 321 54 LEU HA H 4.16 0.03 1 - 322 54 LEU HB3 H 1.04 0.03 1 - 323 54 LEU HG H 1.44 0.03 1 - 324 54 LEU HB2 H 1.89 0.03 1 - 325 54 LEU HD2 H 0.59 0.03 1 - 326 54 LEU HD1 H 0.63 0.03 1 - 327 55 LEU H H 7.28 0.03 1 - 328 55 LEU HA H 3.91 0.03 1 - 329 55 LEU HB2 H 1.90 0.03 1 - 330 55 LEU HB3 H 1.90 0.03 1 - 331 55 LEU HG H 1.56 0.03 1 - 332 55 LEU HD1 H 0.94 0.03 1 - 333 55 LEU HD2 H 0.79 0.03 1 - 334 56 GLN H H 8.21 0.03 1 - 335 56 GLN HA H 4.06 0.03 1 - 336 56 GLN HB2 H 2.07 0.03 1 - 337 56 GLN HB3 H 2.07 0.03 1 - 338 56 GLN HG3 H 2.41 0.03 1 - 339 56 GLN HE21 H 7.48 0.03 1 - 340 56 GLN HE22 H 6.84 0.03 1 - 341 56 GLN HG2 H 2.49 0.03 1 - 342 57 MET H H 7.36 0.03 1 - 343 57 MET HA H 4.10 0.03 1 - 344 57 MET HB2 H 2.20 0.03 1 - 345 57 MET HB3 H 2.20 0.03 1 - 346 57 MET HG3 H 2.47 0.03 1 - 347 57 MET HG2 H 2.85 0.03 1 - 348 58 LEU H H 7.47 0.03 1 - 349 58 LEU HA H 4.07 0.03 1 - 350 58 LEU HB3 H 1.73 0.03 1 - 351 58 LEU HG H 1.65 0.03 1 - 352 58 LEU HB2 H 1.84 0.03 1 - 353 58 LEU HD1 H 0.94 0.03 1 - 354 58 LEU HD2 H 0.90 0.03 1 - 355 59 GLU H H 7.84 0.03 1 - 356 59 GLU HA H 4.23 0.03 1 - 357 59 GLU HB2 H 2.09 0.03 1 - 358 59 GLU HB3 H 2.09 0.03 1 - 359 59 GLU HG2 H 2.42 0.03 1 - 360 59 GLU HG3 H 2.42 0.03 1 - 361 60 LYS H H 7.88 0.03 1 - 362 60 LYS HA H 4.32 0.03 1 - 363 60 LYS HB3 H 1.85 0.03 1 - 364 60 LYS HG2 H 1.53 0.03 1 - 365 60 LYS HG3 H 1.53 0.03 1 - 366 60 LYS HD2 H 1.72 0.03 1 - 367 60 LYS HD3 H 1.72 0.03 1 - 368 60 LYS HE2 H 3.03 0.03 1 - 369 60 LYS HE3 H 3.03 0.03 1 - 370 60 LYS HB2 H 1.94 0.03 1 - 371 61 GLN H H 8.07 0.03 1 - 372 61 GLN HA H 4.34 0.03 1 - 373 61 GLN HB3 H 2.08 0.03 1 - 374 61 GLN HG2 H 2.52 0.03 1 - 375 61 GLN HG3 H 2.52 0.03 1 - 376 61 GLN HE21 H 7.63 0.03 1 - 377 61 GLN HE22 H 7.04 0.03 1 - 378 61 GLN HB2 H 2.27 0.03 1 - 379 62 LYS H H 7.95 0.03 1 - 380 62 LYS HA H 4.19 0.03 1 - 381 62 LYS HB2 H 1.78 0.03 1 - 382 62 LYS HB3 H 1.78 0.03 1 - 383 62 LYS HG2 H 1.47 0.03 1 - 384 62 LYS HG3 H 1.47 0.03 1 - 385 62 LYS HD2 H 1.75 0.03 1 - 386 62 LYS HD3 H 1.75 0.03 1 - 387 62 LYS HE2 H 3.05 0.03 1 - 388 62 LYS HE3 H 3.05 0.03 1 - -stop_ - -save_ - - -####################################### -# Cited references within the entry # -####################################### - - -save_ref_1 - _Saveframe_category citation - - _MEDLINE_UI_code 0014-5793 - _PubMed_ID 11377427 - _Citation_full -; -The Sso7d DNA-binding protein from sulfolobus solfataricus has -ribonuclease activity -Febs Lett. V.497, 131, 2001 -; - -save_ - diff --git a/train_model/shifts/bmr6051.str.corr b/train_model/shifts/bmr6051.str.corr deleted file mode 100644 index a4438e7..0000000 --- a/train_model/shifts/bmr6051.str.corr +++ /dev/null @@ -1,1818 +0,0 @@ -data_6051 - -#Corrected using PDB structure: 1L1DB -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 2 Y HA 3.96 4.88 -# 19 Y HA 4.81 3.89 -# 25 S HA 4.49 3.45 -# 87 N HA 4.65 3.92 -# 94 R HA 4.26 5.28 -#100 S HA 3.81 4.68 -#112 D HA 3.87 4.78 -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 22 T CB 76.82 68.50 -#110 P CB 38.50 31.12 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -# 68 S H 12.32 8.22 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#0.05 -0.66 -0.59 0.58 -0.18 -0.01 -# -#bmr6051.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr6051.str file): -#HA CA CB CO N HN -#N/A -0.62 -0.62 +0.58 -0.18 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 +/-0.16 +/-0.19 +/-0.15 +/-0.28 +/-0.08 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.701 0.961 0.992 0.825 0.912 0.536 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.168 0.939 1.002 0.839 1.540 0.411 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -1H, 13C and 15N resonance assignments for methionine sulfoxide reductase B from -Neisseria gonorroeae -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Thureau Aurelien . . - 2 Olry Alexandre . . - 3 Coudevylle Nicolas . . - 4 Azza Said . . - 5 Boshi-Muller Sandrine . . - 6 Branlant Guy . . - 7 Cung "Manh Thong" . . - - stop_ - - _BMRB_accession_number 6051 - _BMRB_flat_file_name bmr6051.str - _Entry_type new - _Submission_date 2003-12-16 - _Accession_date 2003-12-16 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 600 - '15N chemical shifts' 127 - '13C chemical shifts' 465 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Letter to the Editor: 1H, 13C and 15N resonance assignments of the methionine sulfoxide -reductase B from Neisseria meningitidis -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code . - _PubMed_ID . - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Thureau Aurelien . . - 2 Olry Alexandre . . - 3 Coudevylle Nicolas . . - 4 Azza Said . . - 5 Boschi-Muller Sandrine . . - 6 Branlant Guy . . - 7 Cung "Manh Thong" . . - - stop_ - - _Journal_abbreviation "J. Biomol. NMR" - _Journal_volume 30 - _Journal_issue 2 - _Page_first 223 - _Page_last 224 - _Year 2004 - - loop_ - _Keyword - - "methionine sulfoxyde reductase B" - "NMR assignment" - "Neisseria meningitidis" - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_msrB - _Saveframe_category molecular_system - - _Mol_system_name "methionine sulfoxide reductase B" - _Abbreviation_common msrB - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - "msrB" $MsrB - - stop_ - - _System_physical_state reduced - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'all free' - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_MsrB - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "methionine sulfoxide reductase B" - _Name_variant . - _Abbreviation_common MsrB - _Mol_thiol_state 'all free' - _Details -; -We work on N. meningitidis MsrB protein but the numbering of amino acid -residues is based on those of the E. coli MsrB for alignment. So the first -residue of the N. meningitidis MsrB protein is the number 0. We have also a -gap at the residue 113 (Glycine) which leads to the two residue numbers Gly -113 and Gly 113a. All these facts will be outlined in the publication. -; - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 146 - _Mol_residue_sequence -; -TYKKPSDAELKRTLTEEQYQ -VTQNSATEYAFSHEYDHLFK -PGIYVDVVSGEPLFSSADKY -DSGCGWPSFTRPIDAKSVTE -HDDFSYNMRRTEVRSHAADS -HLGHVFPDGPRDKGGLRYCI -NGASLKFIPLEQMDAAGYGA -LKSKVK -; - - loop_ - _Residue_seq_code - _Residue_author_seq_code - _Residue_label - - 1 0 THR 2 1 TYR 3 2 LYS 4 3 LYS 5 4 PRO - 6 5 SER 7 6 ASP 8 7 ALA 9 8 GLU 10 9 LEU - 11 10 LYS 12 11 ARG 13 12 THR 14 13 LEU 15 14 THR - 16 15 GLU 17 16 GLU 18 17 GLN 19 18 TYR 20 19 GLN - 21 20 VAL 22 21 THR 23 22 GLN 24 23 ASN 25 24 SER - 26 25 ALA 27 26 THR 28 27 GLU 29 28 TYR 30 29 ALA - 31 30 PHE 32 31 SER 33 32 HIS 34 33 GLU 35 34 TYR - 36 35 ASP 37 36 HIS 38 37 LEU 39 38 PHE 40 39 LYS - 41 40 PRO 42 41 GLY 43 42 ILE 44 43 TYR 45 44 VAL - 46 45 ASP 47 46 VAL 48 47 VAL 49 48 SER 50 49 GLY - 51 50 GLU 52 51 PRO 53 52 LEU 54 53 PHE 55 54 SER - 56 55 SER 57 56 ALA 58 57 ASP 59 58 LYS 60 59 TYR - 61 60 ASP 62 61 SER 63 62 GLY 64 63 CYS 65 64 GLY - 66 65 TRP 67 66 PRO 68 67 SER 69 68 PHE 70 69 THR - 71 70 ARG 72 71 PRO 73 72 ILE 74 73 ASP 75 74 ALA - 76 75 LYS 77 76 SER 78 77 VAL 79 78 THR 80 79 GLU - 81 80 HIS 82 81 ASP 83 82 ASP 84 83 PHE 85 84 SER - 86 85 TYR 87 86 ASN 88 87 MET 89 88 ARG 90 89 ARG - 91 90 THR 92 91 GLU 93 92 VAL 94 93 ARG 95 94 SER - 96 95 HIS 97 96 ALA 98 97 ALA 99 98 ASP 100 99 SER - 101 100 HIS 102 101 LEU 103 102 GLY 104 103 HIS 105 104 VAL - 106 105 PHE 107 106 PRO 108 107 ASP 109 108 GLY 110 109 PRO - 111 110 ARG 112 111 ASP 113 112 LYS 114 113 GLY 115 113a GLY - 116 114 LEU 117 115 ARG 118 116 TYR 119 117 CYS 120 118 ILE - 121 129 ASN 122 120 GLY 123 121 ALA 124 122 SER 125 123 LEU - 126 124 LYS 127 125 PHE 128 126 ILE 129 127 PRO 130 128 LEU - 131 139 GLU 132 130 GLN 133 131 MET 134 132 ASP 135 133 ALA - 136 134 ALA 137 135 GLY 138 136 TYR 139 137 GLY 140 138 ALA - 141 149 LEU 142 140 LYS 143 141 SER 144 142 LYS 145 143 VAL - 146 144 LYS - - stop_ - - _Sequence_homology_query_date 2005-09-22 - _Sequence_homology_query_revised_last_date 2005-08-25 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - EMBL CAB83597.1 "peptide methionine sulfoxide reductase[Neisseria meningitidis Z2491]" 27.97 522 100 100 10e-83 - GenBank AAF40515.1 "peptide methionine sulfoxide reductase[Neisseria meningitidis MC58]" 27.97 522 99 99 3e-82 - REF NP_283129.1 "peptide methionine sulfoxide reductase[Neisseria meningitidis Z2491]" 27.97 522 100 100 10e-83 - REF NP_273110.1 "peptide methionine sulfoxide reductase[Neisseria meningitidis MC58]" 27.97 522 99 99 3e-82 - SWISS-PROT Q9JWM8 "MSRAB_NEIMA Peptide methionine sulfoxidereductase msrA/msrB [Includes: Thioredoxin; Peptidemethionine sulfoxide reductase msrA(Protein-methionine-S-oxide reductase) (Peptide Met(O)reductase); Peptide methionine sulfoxide reductase msrB]" 27.97 522 100 100 10e-83 - SWISS-PROT Q9K1N8 "MSRAB_NEIMB Peptide methionine sulfoxidereductase msrA/msrB [Includes: Thioredoxin; Peptidemethionine sulfoxide reductase msrA(Protein-methionine-S-oxide reductase) (Peptide Met(O)reductase); Peptide methionine sulfoxide reductase msrB]" 27.97 522 99 99 3e-82 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $MsrB "Neisseria meningitidis" 487 Eubacteria . Neisseria meningitidis - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $MsrB 'recombinant technology' . . . . . - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $MsrB 2 mM "[U-13C; U-15N]" - - stop_ - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DRX - _Field_strength 600 - -save_ - - -save_NMR_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model Inova - _Field_strength 800 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -1H-15N HSQC -HNCA -HN(CO)CA -HNCO -HN(CA)CO -CBCANH -CBCA(CO)NH -HNHA -HCCH-TOCSY -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_cond_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 7.1 0.2 n/a - temperature 298 0 K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 - DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 - DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique (geminal atoms and geminal methyl # -# groups with identical chemical shifts # -# are assumed to be assigned to # -# stereospecific atoms) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. Tyr HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons or Trp HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_shift_set_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $cond_1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name "msrB" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 2 TYR C C 174.20 0.20 1 - 2 2 TYR CA C 58.50 0.20 1 - 3 2 TYR HA H 3.91 0.01 1 - 4 2 TYR CB C 39.00 0.20 1 - 5 3 LYS H H 7.88 0.01 1 - 6 3 LYS N N 126.31 0.10 1 - 7 3 LYS C C 173.74 0.20 1 - 8 3 LYS CA C 54.39 0.20 1 - 9 3 LYS HA H 4.22 0.01 1 - 10 3 LYS CB C 34.14 0.20 1 - 11 3 LYS HB2 H 1.48 0.01 1 - 12 3 LYS HB3 H 1.48 0.01 1 - 13 3 LYS CG C 18.06 0.20 1 - 14 3 LYS HG2 H 1.33 0.01 1 - 15 3 LYS HG3 H 1.33 0.01 1 - 16 3 LYS CD C 24.09 0.20 1 - 17 3 LYS HD2 H 1.16 0.01 1 - 18 3 LYS HD3 H 1.16 0.01 1 - 19 3 LYS CE C 41.96 0.20 1 - 20 3 LYS HE2 H 2.84 0.01 1 - 21 3 LYS HE3 H 2.84 0.01 1 - 22 4 LYS H H 8.34 0.01 1 - 24 4 LYS C C 174.64 0.20 1 - 25 4 LYS CA C 54.34 0.20 1 - 26 4 LYS HA H 4.26 0.01 1 - 27 4 LYS CB C 32.79 0.20 1 - 28 4 LYS HB2 H 1.70 0.01 1 - 29 4 LYS HB3 H 1.70 0.01 1 - 30 4 LYS HG2 H 1.50 0.01 1 - 31 4 LYS HG3 H 1.50 0.01 1 - 32 4 LYS HE2 H 2.91 0.01 1 - 33 4 LYS HE3 H 2.91 0.01 1 - 34 5 PRO C C 174.34 0.20 1 - 35 5 PRO CA C 62.43 0.20 1 - 36 5 PRO HA H 4.81 0.01 1 - 37 5 PRO CB C 32.11 0.20 1 - 38 5 PRO HB2 H 2.18 0.01 2 - 39 5 PRO HB3 H 2.08 0.01 2 - 40 5 PRO HG2 H 1.84 0.01 1 - 41 5 PRO HG3 H 1.84 0.01 1 - 42 5 PRO HD2 H 3.91 0.01 1 - 43 5 PRO HD3 H 3.91 0.01 1 - 44 6 SER H H 8.24 0.01 1 - 45 6 SER N N 114.34 0.10 1 - 46 6 SER C C 174.34 0.20 1 - 47 6 SER CA C 57.82 0.20 1 - 48 6 SER HA H 4.35 0.01 1 - 49 6 SER CB C 64.88 0.20 1 - 50 6 SER HB2 H 3.80 0.01 1 - 51 6 SER HB3 H 3.80 0.01 1 - 52 7 ASP H H 8.78 0.01 1 - 53 7 ASP N N 121.69 0.10 1 - 54 7 ASP C C 177.63 0.20 1 - 55 7 ASP CA C 58.29 0.20 1 - 56 7 ASP HA H 4.37 0.01 1 - 57 7 ASP CB C 41.68 0.20 1 - 58 7 ASP HB2 H 2.66 0.01 2 - 59 7 ASP HB3 H 2.49 0.01 2 - 60 8 ALA H H 8.32 0.01 1 - 61 8 ALA N N 117.98 0.10 1 - 62 8 ALA C C 180.76 0.20 1 - 63 8 ALA CA C 54.86 0.20 1 - 64 8 ALA HA H 3.89 0.01 1 - 65 8 ALA CB C 18.30 0.20 1 - 66 8 ALA HB H 1.33 0.01 1 - 67 9 GLU H H 7.57 0.01 1 - 68 9 GLU N N 118.29 0.10 1 - 69 9 GLU C C 179.98 0.20 1 - 70 9 GLU CA C 58.93 0.20 1 - 71 9 GLU HA H 4.00 0.01 1 - 72 9 GLU CB C 29.59 0.20 1 - 73 9 GLU HB2 H 2.30 0.01 2 - 74 9 GLU HB3 H 2.02 0.01 2 - 75 9 GLU HG2 H 2.16 0.01 1 - 76 9 GLU HG3 H 2.16 0.01 1 - 77 10 LEU H H 8.57 0.01 1 - 78 10 LEU N N 121.79 0.10 1 - 79 10 LEU C C 178.79 0.20 1 - 80 10 LEU CA C 57.98 0.20 1 - 81 10 LEU HA H 4.04 0.01 1 - 82 10 LEU CB C 41.38 0.20 1 - 83 10 LEU HB2 H 2.66 0.01 2 - 84 10 LEU HB3 H 2.54 0.01 2 - 85 10 LEU HD1 H 0.77 0.01 1 - 86 10 LEU HD2 H 0.77 0.01 1 - 87 11 LYS H H 8.40 0.01 1 - 88 11 LYS N N 117.61 0.10 1 - 89 11 LYS C C 178.11 0.20 1 - 90 11 LYS CA C 58.60 0.20 1 - 91 11 LYS HA H 3.75 0.01 1 - 92 11 LYS CB C 32.45 0.20 1 - 93 11 LYS HB2 H 1.60 0.01 1 - 94 11 LYS HB3 H 1.60 0.01 1 - 95 11 LYS HG2 H 1.55 0.01 1 - 96 11 LYS HG3 H 1.55 0.01 1 - 97 11 LYS HE2 H 2.65 0.01 1 - 98 11 LYS HE3 H 2.65 0.01 1 - 99 12 ARG H H 7.23 0.01 1 - 100 12 ARG N N 114.39 0.10 1 - 101 12 ARG C C 177.47 0.20 1 - 102 12 ARG CA C 57.20 0.20 1 - 103 12 ARG HA H 4.28 0.01 1 - 104 12 ARG CB C 31.27 0.20 1 - 105 12 ARG HB2 H 1.87 0.01 1 - 106 12 ARG HB3 H 1.87 0.01 1 - 107 12 ARG CG C 27.59 0.20 1 - 108 12 ARG HG2 H 1.64 0.01 1 - 109 12 ARG HG3 H 1.64 0.01 1 - 110 12 ARG CD C 43.41 0.20 1 - 111 12 ARG HD2 H 3.12 0.01 1 - 112 12 ARG HD3 H 3.12 0.01 1 - 113 13 THR H H 7.79 0.01 1 - 114 13 THR N N 110.83 0.10 1 - 115 13 THR C C 174.71 0.20 1 - 116 13 THR CA C 63.61 0.20 1 - 117 13 THR HA H 4.26 0.01 1 - 118 13 THR CB C 70.43 0.20 1 - 119 13 THR HB H 4.15 0.01 1 - 120 13 THR CG2 C 21.70 0.20 1 - 121 13 THR HG2 H 1.24 0.01 1 - 122 14 LEU H H 8.07 0.01 1 - 123 14 LEU N N 121.94 0.10 1 - 124 14 LEU C C 178.44 0.20 1 - 125 14 LEU CA C 53.92 0.20 1 - 126 14 LEU HA H 4.69 0.01 1 - 127 14 LEU CB C 42.56 0.20 1 - 128 14 LEU HB2 H 1.58 0.01 1 - 129 14 LEU HB3 H 1.58 0.01 1 - 130 14 LEU CG C 27.31 0.20 1 - 131 14 LEU HG H 1.57 0.01 1 - 132 14 LEU CD1 C 23.44 0.20 1 - 133 14 LEU HD1 H 0.77 0.01 1 - 134 14 LEU CD2 C 22.05 0.20 1 - 135 14 LEU HD2 H 0.77 0.01 1 - 136 15 THR H H 8.66 0.01 1 - 137 15 THR N N 112.05 0.10 1 - 138 15 THR C C 175.26 0.20 1 - 139 15 THR CA C 61.27 0.20 1 - 140 15 THR HA H 4.39 0.01 1 - 141 15 THR CB C 70.54 0.20 1 - 142 15 THR HB H 4.71 0.01 1 - 143 15 THR CG2 C 21.73 0.20 1 - 144 15 THR HG2 H 1.27 0.01 1 - 145 16 GLU H H 8.89 0.01 1 - 146 16 GLU N N 122.20 0.10 1 - 147 16 GLU C C 178.41 0.20 1 - 148 16 GLU CA C 60.27 0.20 1 - 149 16 GLU HA H 4.05 0.01 1 - 150 16 GLU CB C 28.83 0.20 1 - 151 16 GLU HB2 H 2.06 0.01 2 - 152 16 GLU HB3 H 1.90 0.01 2 - 153 16 GLU CG C 36.66 0.20 1 - 154 16 GLU HG2 H 2.24 0.01 2 - 155 16 GLU HG3 H 2.02 0.01 2 - 156 17 GLU H H 8.64 0.01 1 - 157 17 GLU N N 117.42 0.10 1 - 158 17 GLU C C 178.57 0.20 1 - 159 17 GLU CA C 60.33 0.20 1 - 160 17 GLU HA H 4.04 0.01 1 - 162 17 GLU HB2 H 2.06 0.01 2 - 163 17 GLU HB3 H 1.90 0.01 2 - 164 17 GLU CG C 36.66 0.20 1 - 165 17 GLU HG2 H 2.24 0.01 2 - 166 17 GLU HG3 H 2.30 0.01 2 - 167 18 GLN H H 7.68 0.01 1 - 168 18 GLN N N 116.34 0.10 1 - 170 18 GLN CA C 58.77 0.20 1 - 171 18 GLN HA H 4.00 0.01 1 - 172 19 TYR H H 9.04 0.01 1 - 175 19 TYR HA H 4.76 0.01 1 - 176 19 TYR HB2 H 2.02 0.01 1 - 177 21 VAL C C 177.47 0.20 1 - 178 21 VAL CA C 65.72 0.20 1 - 179 22 THR H H 7.66 0.01 1 - 180 22 THR N N 104.94 0.10 1 - 181 22 THR C C 178.00 0.20 1 - 182 22 THR CA C 65.48 0.20 1 - 183 22 THR HA H 4.59 0.01 1 - 184 22 THR CB C 76.78 0.20 1 - 185 22 THR HB H 4.07 0.01 1 - 186 22 THR CG2 C 22.04 0.20 1 - 187 22 THR HG2 H 1.41 0.01 1 - 188 23 GLN H H 8.56 0.01 1 - 189 23 GLN N N 116.22 0.10 1 - 190 23 GLN C C 177.14 0.20 1 - 191 23 GLN CA C 55.32 0.20 1 - 192 23 GLN HA H 4.22 0.01 1 - 193 23 GLN CB C 27.74 0.20 1 - 194 23 GLN HB2 H 1.30 0.01 2 - 195 23 GLN HB3 H 0.69 0.01 2 - 196 23 GLN HG2 H 1.80 0.01 1 - 197 23 GLN HG3 H 1.80 0.01 1 - 198 23 GLN NE2 N 110.09 0.10 1 - 199 23 GLN HE21 H 7.71 0.01 1 - 200 23 GLN HE22 H 7.01 0.01 1 - 201 24 ASN H H 6.87 0.01 1 - 202 24 ASN N N 114.81 0.10 1 - 203 24 ASN C C 175.04 0.20 1 - 204 24 ASN CA C 52.04 0.20 1 - 205 24 ASN HA H 5.13 0.01 1 - 206 24 ASN CB C 38.94 0.20 1 - 207 24 ASN HB2 H 3.09 0.01 2 - 208 24 ASN HB3 H 2.92 0.01 2 - 209 24 ASN ND2 N 110.64 0.10 1 - 210 24 ASN HD21 H 7.71 0.01 1 - 211 24 ASN HD22 H 7.00 0.01 1 - 212 25 SER H H 6.98 0.01 1 - 213 25 SER N N 109.29 0.10 1 - 214 25 SER C C 173.07 0.20 1 - 215 25 SER CA C 59.08 0.20 1 - 216 25 SER HA H 4.44 0.01 1 - 217 25 SER CB C 60.07 0.20 1 - 218 25 SER HB2 H 3.44 0.01 1 - 219 25 SER HB3 H 3.44 0.01 1 - 220 26 ALA H H 7.76 0.01 1 - 221 26 ALA N N 122.03 0.10 1 - 222 26 ALA C C 173.13 0.20 1 - 223 26 ALA CA C 51.91 0.20 1 - 224 26 ALA HA H 4.12 0.01 1 - 225 26 ALA CB C 18.86 0.20 1 - 226 26 ALA HB H 1.10 0.01 1 - 227 27 THR H H 7.59 0.01 1 - 231 27 THR HA H 4.76 0.01 1 - 233 27 THR HB H 3.71 0.01 1 - 234 27 THR HG2 H 1.28 0.01 1 - 235 31 PHE C C 175.76 0.20 1 - 236 31 PHE CA C 59.58 0.20 1 - 237 31 PHE CB C 35.60 0.20 1 - 238 32 SER H H 7.96 0.01 1 - 239 32 SER N N 113.82 0.10 1 - 240 32 SER C C 174.44 0.20 1 - 241 32 SER CA C 60.49 0.20 1 - 242 32 SER HA H 4.28 0.01 1 - 243 32 SER CB C 64.71 0.20 1 - 244 32 SER HB2 H 3.97 0.01 1 - 245 32 SER HB3 H 3.97 0.01 1 - 246 33 HIS H H 8.67 0.01 1 - 247 33 HIS N N 126.79 0.10 1 - 248 33 HIS C C 177.25 0.20 1 - 249 33 HIS CA C 58.45 0.20 1 - 250 33 HIS HA H 4.32 0.01 1 - 251 33 HIS CB C 33.97 0.20 1 - 252 33 HIS HB2 H 2.99 0.01 2 - 253 33 HIS HB3 H 2.80 0.01 2 - 254 34 GLU H H 8.39 0.01 1 - 256 34 GLU C C 178.77 0.20 1 - 257 34 GLU CA C 58.93 0.20 1 - 258 34 GLU HA H 4.23 0.01 1 - 259 34 GLU CB C 29.25 0.20 1 - 260 35 TYR C C 178.94 0.20 1 - 261 35 TYR CA C 55.78 0.20 1 - 262 35 TYR CB C 35.40 0.20 1 - 263 36 ASP H H 8.48 0.01 1 - 264 36 ASP N N 122.13 0.10 1 - 265 36 ASP C C 176.09 0.20 1 - 266 36 ASP CA C 58.61 0.20 1 - 267 36 ASP HA H 3.79 0.01 1 - 268 36 ASP CB C 41.63 0.20 1 - 269 36 ASP HB2 H 2.61 0.01 2 - 270 36 ASP HB3 H 2.52 0.01 2 - 271 37 HIS H H 7.01 0.01 1 - 272 37 HIS N N 110.51 0.10 1 - 273 37 HIS C C 172.71 0.20 1 - 274 37 HIS CA C 53.62 0.20 1 - 275 37 HIS HA H 4.86 0.01 1 - 276 37 HIS CB C 28.92 0.20 1 - 277 37 HIS HB2 H 3.33 0.01 2 - 278 37 HIS HB3 H 3.12 0.01 2 - 279 38 LEU H H 6.26 0.01 1 - 280 38 LEU N N 122.08 0.10 1 - 281 38 LEU C C 175.35 0.20 1 - 282 38 LEU CA C 54.77 0.20 1 - 283 38 LEU HA H 4.19 0.01 1 - 284 38 LEU CB C 43.99 0.20 1 - 285 38 LEU HB2 H 1.59 0.01 2 - 286 38 LEU HB3 H 1.28 0.01 2 - 287 38 LEU CG C 25.37 0.20 1 - 288 38 LEU HG H 1.28 0.01 1 - 289 38 LEU CD1 C 22.89 0.20 1 - 290 38 LEU HD1 H 0.67 0.01 1 - 291 38 LEU CD2 C 25.57 0.20 1 - 292 38 LEU HD2 H -0.16 0.01 1 - 293 39 PHE H H 8.97 0.01 1 - 294 39 PHE N N 125.33 0.10 1 - 295 39 PHE C C 174.72 0.20 1 - 296 39 PHE CA C 57.51 0.20 1 - 297 39 PHE HA H 4.49 0.01 1 - 298 39 PHE CB C 39.19 0.20 1 - 299 39 PHE HB2 H 3.02 0.01 2 - 300 39 PHE HB3 H 2.91 0.01 2 - 301 40 LYS H H 6.36 0.01 1 - 303 40 LYS C C 174.16 0.20 1 - 304 40 LYS CA C 53.91 0.20 1 - 305 40 LYS HA H 4.75 0.01 1 - 306 40 LYS CB C 34.47 0.20 1 - 307 40 LYS HB2 H 1.90 0.01 2 - 308 40 LYS HB3 H 1.69 0.01 2 - 309 40 LYS HG2 H 1.42 0.01 1 - 310 40 LYS HG3 H 1.42 0.01 1 - 311 40 LYS HD2 H 1.57 0.01 1 - 312 40 LYS HD3 H 1.57 0.01 1 - 313 40 LYS CE C 42.19 0.20 1 - 314 40 LYS HE2 H 2.91 0.01 1 - 315 40 LYS HE3 H 2.91 0.01 1 - 316 41 PRO C C 178.08 0.20 1 - 317 41 PRO CA C 62.26 0.20 1 - 318 41 PRO HA H 4.78 0.01 1 - 320 41 PRO HB2 H 2.20 0.01 2 - 321 41 PRO HB3 H 1.81 0.01 2 - 322 41 PRO CG C 27.04 0.20 1 - 323 41 PRO HG2 H 1.87 0.01 1 - 324 41 PRO HG3 H 1.87 0.01 1 - 325 41 PRO CD C 50.40 0.20 1 - 326 41 PRO HD2 H 3.90 0.01 2 - 327 41 PRO HD3 H 3.57 0.01 2 - 328 42 GLY H H 9.17 0.01 1 - 329 42 GLY N N 112.68 0.10 1 - 330 42 GLY C C 170.24 0.20 1 - 331 42 GLY CA C 45.64 0.20 1 - 332 42 GLY HA2 H 3.13 0.01 2 - 333 42 GLY HA3 H 3.89 0.01 2 - 334 43 ILE H H 7.75 0.01 1 - 335 43 ILE N N 109.46 0.10 1 - 336 43 ILE C C 171.88 0.20 1 - 337 43 ILE CA C 58.59 0.20 1 - 338 43 ILE HA H 5.18 0.01 1 - 339 43 ILE CB C 42.98 0.20 1 - 340 43 ILE HB H 1.48 0.01 1 - 341 43 ILE CG1 C 17.20 0.20 1 - 342 43 ILE HG12 H 0.67 0.01 1 - 343 43 ILE HG13 H 0.67 0.01 1 - 344 43 ILE CD1 C 14.99 0.20 1 - 345 43 ILE HD1 H 0.08 0.01 1 - 346 44 TYR H H 9.23 0.01 1 - 347 44 TYR N N 118.44 0.10 1 - 348 44 TYR C C 175.76 0.20 1 - 349 44 TYR CA C 56.42 0.20 1 - 350 44 TYR HA H 4.60 0.01 1 - 351 44 TYR CB C 39.89 0.20 1 - 352 45 VAL H H 9.19 0.01 1 - 353 45 VAL N N 118.00 0.10 1 - 354 45 VAL C C 174.08 0.20 1 - 355 45 VAL CA C 57.21 0.20 1 - 356 45 VAL HA H 4.81 0.01 1 - 357 45 VAL CB C 33.10 0.20 1 - 358 45 VAL HB H 1.58 0.01 1 - 359 45 VAL CG1 C 18.67 0.20 1 - 360 45 VAL HG1 H 0.72 0.01 1 - 361 45 VAL CG2 C 20.80 0.20 1 - 362 45 VAL HG2 H 0.14 0.01 1 - 363 46 ASP H H 8.45 0.01 1 - 364 46 ASP N N 121.40 0.10 1 - 365 46 ASP C C 178.29 0.20 1 - 366 46 ASP CA C 54.86 0.20 1 - 367 46 ASP HA H 4.42 0.01 1 - 368 46 ASP CB C 43.82 0.20 1 - 369 46 ASP HB2 H 2.55 0.01 2 - 370 46 ASP HB3 H 2.40 0.01 2 - 371 47 VAL H H 8.56 0.01 1 - 372 47 VAL N N 129.29 0.10 1 - 373 47 VAL C C 174.52 0.20 1 - 374 47 VAL CA C 64.54 0.20 1 - 375 47 VAL HA H 3.68 0.01 1 - 376 47 VAL CB C 31.94 0.20 1 - 377 47 VAL HB H 1.80 0.01 1 - 378 47 VAL CG1 C 21.74 0.20 1 - 379 47 VAL HG1 H 0.93 0.01 1 - 380 47 VAL HG2 H 0.93 0.01 1 - 381 48 VAL H H 8.71 0.01 1 - 382 48 VAL N N 119.89 0.10 1 - 383 48 VAL C C 176.79 0.20 1 - 384 48 VAL CA C 65.50 0.20 1 - 385 48 VAL HA H 3.68 0.01 1 - 386 48 VAL CB C 31.30 0.20 1 - 387 48 VAL HB H 1.99 0.01 1 - 388 48 VAL CG1 C 23.13 0.20 1 - 389 48 VAL HG1 H 0.86 0.01 1 - 390 48 VAL HG2 H 0.86 0.01 1 - 391 49 SER H H 7.32 0.01 1 - 392 49 SER N N 108.82 0.10 1 - 393 49 SER C C 175.98 0.20 1 - 394 49 SER CA C 58.13 0.20 1 - 396 50 GLY H H 8.64 0.01 1 - 397 50 GLY N N 111.19 0.10 1 - 398 50 GLY C C 174.61 0.20 1 - 399 50 GLY CA C 44.85 0.20 1 - 400 50 GLY HA2 H 4.33 0.01 2 - 401 50 GLY HA3 H 3.53 0.01 2 - 402 51 GLU H H 8.18 0.01 1 - 404 51 GLU C C 173.99 0.20 1 - 405 51 GLU CA C 54.56 0.20 1 - 406 51 GLU CB C 30.68 0.20 1 - 407 52 PRO C C 174.80 0.20 1 - 408 52 PRO CA C 64.09 0.20 1 - 409 52 PRO CB C 32.20 0.20 1 - 410 53 LEU H H 8.24 0.01 1 - 411 53 LEU N N 121.37 0.10 1 - 412 53 LEU C C 174.92 0.20 1 - 413 53 LEU CA C 55.95 0.20 1 - 414 53 LEU HA H 3.89 0.01 1 - 415 53 LEU CB C 46.96 0.20 1 - 416 53 LEU HB2 H 1.66 0.01 1 - 417 53 LEU HB3 H 1.66 0.01 1 - 418 53 LEU HD1 H 0.62 0.01 1 - 419 53 LEU HD2 H 0.17 0.01 1 - 420 54 PHE H H 7.86 0.01 1 - 421 54 PHE N N 111.49 0.10 1 - 422 54 PHE C C 173.99 0.20 1 - 423 54 PHE CA C 56.76 0.20 1 - 424 54 PHE HA H 4.31 0.01 1 - 425 54 PHE CB C 45.17 0.20 1 - 426 54 PHE HB2 H 1.50 0.01 1 - 427 54 PHE HB3 H 1.50 0.01 1 - 428 55 SER H H 10.35 0.01 1 - 429 55 SER N N 116.56 0.10 1 - 430 55 SER C C 175.96 0.20 1 - 431 55 SER CA C 55.35 0.20 1 - 432 55 SER HA H 5.03 0.01 1 - 433 55 SER CB C 63.87 0.20 1 - 434 55 SER HB2 H 3.72 0.01 1 - 435 55 SER HB3 H 3.72 0.01 1 - 436 56 SER H H 9.18 0.01 1 - 437 56 SER N N 123.38 0.10 1 - 438 56 SER C C 177.30 0.20 1 - 439 56 SER CA C 62.03 0.20 1 - 440 56 SER HA H 4.18 0.01 1 - 441 56 SER CB C 64.36 0.20 1 - 442 56 SER HB2 H 3.66 0.01 1 - 443 56 SER HB3 H 3.66 0.01 1 - 444 57 ALA H H 8.76 0.01 1 - 445 57 ALA N N 125.31 0.10 1 - 446 57 ALA C C 177.80 0.20 1 - 447 57 ALA CA C 54.54 0.20 1 - 448 57 ALA HA H 4.30 0.01 1 - 449 57 ALA CB C 19.57 0.20 1 - 450 57 ALA HB H 1.52 0.01 1 - 451 58 ASP H H 7.65 0.01 1 - 452 58 ASP N N 113.95 0.10 1 - 453 58 ASP C C 174.19 0.20 1 - 454 58 ASP CA C 54.23 0.20 1 - 455 58 ASP HA H 4.41 0.01 1 - 456 58 ASP CB C 42.31 0.20 1 - 457 58 ASP HB2 H 2.92 0.01 2 - 458 58 ASP HB3 H 1.61 0.01 2 - 459 59 LYS H H 7.64 0.01 1 - 460 59 LYS N N 124.35 0.10 1 - 461 59 LYS C C 176.00 0.20 1 - 462 59 LYS CA C 55.64 0.20 1 - 463 59 LYS CB C 35.91 0.20 1 - 464 60 TYR H H 8.82 0.01 1 - 465 60 TYR N N 124.35 0.10 1 - 466 60 TYR C C 172.84 0.20 1 - 467 60 TYR CA C 55.80 0.20 1 - 468 60 TYR HA H 4.65 0.01 1 - 469 60 TYR CB C 41.21 0.20 1 - 470 60 TYR HB2 H 3.02 0.01 1 - 471 60 TYR HB3 H 3.02 0.01 1 - 472 61 ASP H H 8.94 0.01 1 - 473 61 ASP N N 122.08 0.10 1 - 474 61 ASP C C 175.37 0.20 1 - 475 61 ASP CA C 52.36 0.20 1 - 476 61 ASP CB C 41.04 0.20 1 - 477 62 SER H H 8.00 0.01 1 - 478 62 SER N N 121.27 0.10 1 - 479 62 SER C C 176.19 0.20 1 - 480 62 SER CA C 58.46 0.20 1 - 481 62 SER HA H 4.25 0.01 1 - 483 62 SER HB2 H 3.99 0.01 2 - 484 62 SER HB3 H 3.77 0.01 2 - 485 63 GLY H H 8.71 0.01 1 - 486 63 GLY N N 111.46 0.10 1 - 487 63 GLY C C 174.56 0.20 1 - 488 63 GLY CA C 45.80 0.20 1 - 489 63 GLY HA2 H 4.05 0.01 1 - 490 63 GLY HA3 H 4.05 0.01 1 - 491 64 CYS H H 7.39 0.01 1 - 492 64 CYS N N 113.24 0.10 1 - 493 64 CYS C C 173.48 0.20 1 - 494 64 CYS CA C 59.23 0.20 1 - 495 64 CYS HA H 4.37 0.01 1 - 497 64 CYS HB2 H 2.98 0.01 1 - 498 64 CYS HB3 H 2.98 0.01 1 - 499 65 GLY H H 8.59 0.01 1 - 500 65 GLY N N 108.05 0.10 1 - 501 65 GLY C C 173.48 0.20 1 - 502 65 GLY CA C 42.51 0.20 1 - 503 66 TRP H H 7.06 0.01 1 - 505 66 TRP C C 173.48 0.20 1 - 506 66 TRP CA C 57.37 0.20 1 - 507 66 TRP HA H 4.78 0.01 1 - 508 66 TRP CB C 30.18 0.20 1 - 509 66 TRP HB2 H 3.24 0.01 1 - 510 66 TRP HB3 H 3.24 0.01 1 - 511 67 PRO C C 178.69 0.20 1 - 512 67 PRO CA C 58.70 0.20 1 - 513 67 PRO CB C 29.14 0.20 1 - 514 68 SER H H 12.33 0.01 1 - 515 68 SER N N 121.19 0.10 1 - 516 68 SER C C 171.43 0.20 1 - 517 68 SER CA C 55.99 0.20 1 - 518 68 SER CB C 66.73 0.20 1 - 519 69 PHE H H 8.79 0.01 1 - 520 69 PHE N N 119.10 0.10 1 - 521 69 PHE C C 176.57 0.20 1 - 522 69 PHE CA C 54.40 0.20 1 - 523 69 PHE HA H 5.99 0.01 1 - 524 69 PHE CB C 44.83 0.20 1 - 525 69 PHE HB2 H 2.99 0.01 2 - 526 69 PHE HB3 H 2.24 0.01 2 - 527 70 THR H H 9.56 0.01 1 - 528 70 THR N N 111.61 0.10 1 - 529 70 THR C C 174.54 0.20 1 - 530 70 THR CA C 62.67 0.20 1 - 531 70 THR HA H 5.10 0.01 1 - 532 70 THR CB C 69.00 0.20 1 - 533 70 THR HB H 4.53 0.01 1 - 534 70 THR CG2 C 21.31 0.20 1 - 535 70 THR HG2 H 1.12 0.01 1 - 536 71 ARG H H 7.17 0.01 1 - 538 71 ARG C C 172.65 0.20 1 - 539 71 ARG CA C 54.09 0.20 1 - 540 71 ARG HA H 4.66 0.01 1 - 541 71 ARG CB C 29.25 0.20 1 - 542 71 ARG HB2 H 1.66 0.01 1 - 543 71 ARG HB3 H 1.66 0.01 1 - 544 71 ARG CG C 24.97 0.20 1 - 545 71 ARG HG2 H 1.43 0.01 1 - 546 71 ARG HG3 H 1.43 0.01 1 - 547 71 ARG CD C 42.09 0.20 1 - 548 71 ARG HD2 H 2.90 0.01 1 - 549 71 ARG HD3 H 2.90 0.01 1 - 550 72 PRO C C 176.33 0.20 1 - 551 72 PRO CA C 60.93 0.20 1 - 552 72 PRO HA H 4.37 0.01 1 - 553 72 PRO CB C 31.48 0.20 1 - 554 72 PRO HB2 H 1.54 0.01 2 - 555 72 PRO HB3 H 1.33 0.01 2 - 556 72 PRO HG2 H 1.28 0.01 1 - 557 72 PRO HG3 H 1.28 0.01 1 - 558 72 PRO HD2 H 3.64 0.01 1 - 559 72 PRO HD3 H 3.64 0.01 1 - 560 73 ILE H H 8.15 0.01 1 - 561 73 ILE N N 121.37 0.10 1 - 562 73 ILE C C 173.66 0.20 1 - 563 73 ILE CA C 63.95 0.20 1 - 564 73 ILE HA H 4.08 0.01 1 - 565 73 ILE CB C 38.94 0.20 1 - 566 74 ASP H H 6.88 0.01 1 - 568 74 ASP C C 171.56 0.20 1 - 569 74 ASP CA C 53.17 0.20 1 - 570 74 ASP HA H 4.42 0.01 1 - 571 74 ASP CB C 44.92 0.20 1 - 572 74 ASP HB2 H 2.55 0.01 2 - 573 74 ASP HB3 H 2.38 0.01 2 - 575 75 ALA CA C 54.74 0.20 1 - 576 75 ALA HA H 3.93 0.01 1 - 577 75 ALA CB C 18.69 0.20 1 - 578 75 ALA HB H 1.32 0.01 1 - 579 76 LYS H H 8.38 0.01 1 - 580 76 LYS N N 113.46 0.10 1 - 581 76 LYS CA C 55.96 0.20 1 - 582 76 LYS HA H 4.20 0.01 1 - 583 76 LYS CB C 31.57 0.20 1 - 584 76 LYS HB2 H 1.51 0.01 1 - 585 76 LYS HB3 H 1.51 0.01 1 - 586 76 LYS CG C 24.27 0.20 1 - 587 76 LYS HG2 H 1.17 0.01 1 - 588 76 LYS HG3 H 1.17 0.01 1 - 589 76 LYS CD C 24.78 0.20 1 - 590 76 LYS HD2 H 1.33 0.01 1 - 591 76 LYS HD3 H 1.33 0.01 1 - 592 76 LYS CE C 41.81 0.20 1 - 593 76 LYS HE2 H 2.83 0.01 1 - 594 76 LYS HE3 H 2.83 0.01 1 - 595 77 SER H H 7.61 0.01 1 - 596 77 SER N N 114.17 0.10 1 - 597 77 SER C C 172.80 0.20 1 - 598 77 SER CA C 62.05 0.20 1 - 599 77 SER HA H 4.16 0.01 1 - 600 77 SER CB C 64.32 0.20 1 - 601 77 SER HB2 H 4.28 0.01 1 - 602 77 SER HB3 H 4.28 0.01 1 - 603 78 VAL H H 7.10 0.01 1 - 604 78 VAL N N 109.29 0.10 1 - 605 78 VAL C C 174.71 0.20 1 - 606 78 VAL CA C 58.00 0.20 1 - 607 78 VAL HA H 5.11 0.01 1 - 608 78 VAL CB C 35.06 0.20 1 - 609 78 VAL HB H 2.00 0.01 1 - 610 78 VAL CG1 C 18.93 0.20 1 - 611 78 VAL HG1 H 0.52 0.01 1 - 612 78 VAL CG2 C 22.01 0.20 1 - 613 78 VAL HG2 H 0.42 0.01 2 - 614 79 THR H H 9.37 0.01 1 - 615 79 THR N N 113.59 0.10 1 - 616 79 THR C C 172.82 0.20 1 - 617 79 THR CA C 59.38 0.20 1 - 618 79 THR HA H 4.49 0.01 1 - 619 79 THR CB C 70.49 0.20 1 - 620 79 THR HB H 4.04 0.01 1 - 621 79 THR CG2 C 21.72 0.20 1 - 622 79 THR HG2 H 1.05 0.01 1 - 623 80 GLU H H 8.06 0.01 1 - 624 80 GLU N N 120.57 0.10 1 - 625 80 GLU C C 176.52 0.20 1 - 626 80 GLU CA C 54.70 0.20 1 - 627 80 GLU HA H 5.17 0.01 1 - 628 80 GLU CB C 32.62 0.20 1 - 629 80 GLU HB2 H 1.59 0.01 1 - 630 80 GLU HB3 H 1.59 0.01 1 - 631 80 GLU HG2 H 2.08 0.01 2 - 632 80 GLU HG3 H 1.87 0.01 2 - 633 81 HIS H H 8.77 0.01 1 - 634 81 HIS N N 119.37 0.10 1 - 635 81 HIS C C 174.08 0.20 1 - 636 81 HIS CA C 54.54 0.20 1 - 637 81 HIS HA H 4.57 0.01 1 - 638 81 HIS CB C 33.46 0.20 1 - 639 81 HIS HB3 H 2.32 0.01 2 - 640 82 ASP H H 8.88 0.01 1 - 641 82 ASP N N 124.43 0.10 1 - 642 82 ASP C C 175.47 0.20 1 - 643 82 ASP CA C 55.90 0.20 1 - 644 82 ASP HA H 4.55 0.01 1 - 645 82 ASP CB C 41.80 0.20 1 - 646 82 ASP HB2 H 2.45 0.01 2 - 647 82 ASP HB3 H 2.10 0.01 2 - 648 83 ASP H H 8.59 0.01 1 - 649 83 ASP N N 122.70 0.10 1 - 651 83 ASP CA C 52.83 0.20 1 - 652 83 ASP HA H 4.83 0.01 1 - 653 83 ASP CB C 43.29 0.20 1 - 654 83 ASP HB2 H 2.88 0.01 2 - 655 83 ASP HB3 H 2.14 0.01 2 - 656 84 PHE H H 9.13 0.01 1 - 659 84 PHE HA H 5.57 0.01 1 - 661 84 PHE HB2 H 3.57 0.01 2 - 662 84 PHE HB3 H 2.67 0.01 2 - 663 86 TYR C C 174.13 0.20 1 - 664 86 TYR CA C 54.55 0.20 1 - 665 86 TYR CB C 37.43 0.20 1 - 666 87 ASN H H 7.38 0.01 1 - 667 87 ASN N N 116.29 0.10 1 - 669 87 ASN CA C 54.40 0.20 1 - 670 87 ASN HA H 4.60 0.01 1 - 671 87 ASN CB C 36.04 0.20 1 - 672 87 ASN HB2 H 2.32 0.01 2 - 673 87 ASN HB3 H 1.95 0.01 2 - 674 88 MET H H 8.21 0.01 1 - 676 88 MET CA C 55.80 0.20 1 - 677 88 MET HA H 4.19 0.01 1 - 678 88 MET CB C 30.77 0.20 1 - 679 89 ARG C C 175.42 0.20 1 - 680 89 ARG CA C 55.73 0.20 1 - 682 90 ARG H H 8.62 0.01 1 - 683 90 ARG N N 124.40 0.10 1 - 684 90 ARG C C 174.71 0.20 1 - 685 90 ARG CA C 53.93 0.20 1 - 686 91 THR H H 9.15 0.01 1 - 687 91 THR N N 119.81 0.10 1 - 688 91 THR C C 173.75 0.20 1 - 689 91 THR CA C 61.90 0.20 1 - 690 91 THR HA H 4.72 0.01 1 - 691 91 THR CB C 69.06 0.20 1 - 692 91 THR HB H 3.93 0.01 1 - 693 91 THR CG2 C 21.70 0.20 1 - 694 91 THR HG2 H 0.95 0.01 1 - 695 92 GLU H H 9.40 0.01 1 - 696 92 GLU N N 129.79 0.10 1 - 697 92 GLU C C 174.92 0.20 1 - 698 92 GLU CA C 54.70 0.20 1 - 699 92 GLU CB C 30.41 0.20 1 - 700 93 VAL H H 8.29 0.01 1 - 701 93 VAL N N 123.13 0.10 1 - 702 93 VAL C C 174.80 0.20 1 - 703 93 VAL CA C 59.56 0.20 1 - 704 93 VAL HA H 5.15 0.01 1 - 705 93 VAL CB C 33.72 0.20 1 - 706 93 VAL HB H 1.49 0.01 1 - 707 93 VAL CG1 C 22.46 0.20 1 - 708 93 VAL HG1 H 0.83 0.01 1 - 709 93 VAL CG2 C 20.99 0.20 1 - 710 93 VAL HG2 H 0.67 0.01 1 - 711 94 ARG H H 8.86 0.01 1 - 712 94 ARG N N 124.48 0.10 1 - 713 94 ARG C C 175.50 0.20 1 - 714 94 ARG CA C 53.77 0.20 1 - 715 94 ARG HA H 4.21 0.01 1 - 716 94 ARG CB C 34.31 0.20 1 - 717 94 ARG HB2 H 1.45 0.01 1 - 718 94 ARG HB3 H 1.45 0.01 1 - 719 94 ARG CG C 23.84 0.20 1 - 720 94 ARG HG2 H 1.17 0.01 1 - 721 94 ARG HG3 H 1.17 0.01 1 - 722 94 ARG CD C 41.93 0.20 1 - 723 94 ARG HD2 H 2.85 0.01 1 - 724 94 ARG HD3 H 2.85 0.01 1 - 725 95 SER H H 8.82 0.01 1 - 726 95 SER N N 114.68 0.10 1 - 727 95 SER C C 175.61 0.20 1 - 728 95 SER CA C 56.43 0.20 1 - 729 95 SER CB C 65.89 0.20 1 - 730 96 HIS H H 8.27 0.01 1 - 731 96 HIS N N 122.67 0.10 1 - 732 96 HIS C C 176.08 0.20 1 - 733 96 HIS CA C 59.98 0.20 1 - 734 96 HIS HA H 4.14 0.01 1 - 735 96 HIS CB C 29.93 0.20 1 - 736 96 HIS HB2 H 3.43 0.01 2 - 737 96 HIS HB3 H 2.93 0.01 2 - 738 97 ALA H H 10.55 0.01 1 - 739 97 ALA N N 123.87 0.10 1 - 740 97 ALA C C 179.48 0.20 1 - 741 97 ALA CA C 55.18 0.20 1 - 742 97 ALA HA H 3.81 0.01 1 - 743 97 ALA CB C 16.99 0.20 1 - 744 97 ALA HB H 1.12 0.01 1 - 745 98 ALA H H 8.49 0.01 1 - 746 98 ALA N N 115.90 0.10 1 - 747 98 ALA C C 176.71 0.20 1 - 748 98 ALA CA C 51.42 0.20 1 - 749 98 ALA HA H 4.12 0.01 1 - 750 98 ALA CB C 18.98 0.20 1 - 751 98 ALA HB H 1.10 0.01 1 - 752 99 ASP H H 7.19 0.01 1 - 753 99 ASP N N 119.20 0.10 1 - 754 99 ASP C C 176.34 0.20 1 - 755 99 ASP CA C 55.01 0.20 1 - 756 99 ASP HA H 4.27 0.01 1 - 757 99 ASP CB C 40.12 0.20 1 - 758 99 ASP HB2 H 2.64 0.01 2 - 759 99 ASP HB3 H 2.49 0.01 2 - 760 100 SER H H 8.10 0.01 1 - 761 100 SER N N 113.00 0.10 1 - 762 100 SER C C 175.96 0.20 1 - 763 100 SER CA C 57.37 0.20 1 - 764 100 SER HA H 3.76 0.01 1 - 766 100 SER HB2 H 3.89 0.01 1 - 767 100 SER HB3 H 3.89 0.01 1 - 768 101 HIS H H 9.20 0.01 1 - 769 101 HIS N N 123.30 0.10 1 - 770 101 HIS C C 172.97 0.20 1 - 771 101 HIS CA C 59.07 0.20 1 - 772 102 LEU H H 7.54 0.01 1 - 773 102 LEU N N 121.60 0.10 1 - 774 102 LEU C C 177.70 0.20 1 - 775 102 LEU CA C 54.03 0.20 1 - 776 102 LEU HA H 4.40 0.01 1 - 778 102 LEU HB2 H 1.63 0.01 1 - 779 102 LEU HB3 H 1.63 0.01 1 - 780 102 LEU HG H 1.57 0.01 1 - 781 102 LEU HD1 H 0.88 0.01 1 - 782 102 LEU HD2 H 0.77 0.01 1 - 783 103 GLY H H 6.60 0.01 1 - 784 103 GLY N N 104.35 0.10 1 - 785 103 GLY C C 171.42 0.20 1 - 786 103 GLY CA C 46.11 0.20 1 - 787 103 GLY HA2 H 3.99 0.01 2 - 788 103 GLY HA3 H 4.11 0.01 2 - 789 104 HIS H H 8.67 0.01 1 - 790 104 HIS N N 122.59 0.10 1 - 791 104 HIS C C 171.99 0.20 1 - 792 104 HIS CA C 56.58 0.20 1 - 793 104 HIS CB C 36.75 0.20 1 - 794 105 VAL H H 8.14 0.01 1 - 795 105 VAL N N 117.98 0.10 1 - 796 105 VAL C C 173.32 0.20 1 - 797 105 VAL CA C 57.67 0.20 1 - 798 105 VAL HA H 5.19 0.01 1 - 800 105 VAL HB H 2.00 0.01 1 - 801 105 VAL CG1 C 19.09 0.20 1 - 802 105 VAL HG1 H 0.55 0.01 1 - 803 105 VAL CG2 C 22.07 0.20 1 - 804 105 VAL HG2 H 0.42 0.01 1 - 805 106 PHE H H 9.06 0.01 1 - 807 106 PHE C C 174.99 0.20 1 - 808 106 PHE CA C 54.70 0.20 1 - 809 107 PRO C C 175.38 0.20 1 - 810 107 PRO CA C 63.33 0.20 1 - 811 107 PRO HA H 5.14 0.01 1 - 812 107 PRO CB C 28.62 0.20 1 - 813 107 PRO HB2 H 2.51 0.01 2 - 814 107 PRO HB3 H 1.83 0.01 2 - 815 107 PRO HG2 H 1.79 0.01 1 - 816 107 PRO HG3 H 1.79 0.01 1 - 817 107 PRO HD2 H 3.81 0.01 1 - 818 107 PRO HD3 H 3.81 0.01 1 - 819 108 ASP H H 7.81 0.01 1 - 820 108 ASP N N 121.57 0.10 1 - 821 108 ASP C C 177.52 0.20 1 - 822 108 ASP CA C 52.53 0.20 1 - 823 108 ASP HA H 4.77 0.01 1 - 825 108 ASP HB2 H 2.98 0.01 2 - 826 108 ASP HB3 H 2.14 0.01 2 - 827 109 GLY H H 7.56 0.01 1 - 829 109 GLY C C 170.76 0.20 1 - 830 109 GLY CA C 44.36 0.20 1 - 831 109 GLY HA2 H 4.18 0.01 2 - 832 109 GLY HA3 H 3.27 0.01 2 - 833 110 PRO C C 178.79 0.20 1 - 834 110 PRO CA C 65.84 0.20 1 - 835 110 PRO HA H 4.62 0.01 1 - 836 110 PRO CB C 38.46 0.20 1 - 837 110 PRO HB2 H 1.86 0.01 2 - 838 110 PRO HB3 H 1.42 0.01 2 - 839 110 PRO HG2 H 1.42 0.01 1 - 840 110 PRO HG3 H 1.42 0.01 1 - 841 110 PRO HD2 H 3.90 0.01 1 - 842 110 PRO HD3 H 3.90 0.01 1 - 843 111 ARG H H 8.39 0.01 1 - 844 111 ARG N N 117.42 0.10 1 - 845 111 ARG C C 178.19 0.20 1 - 846 111 ARG CA C 58.46 0.20 1 - 847 111 ARG HA H 3.72 0.01 1 - 848 111 ARG CB C 29.69 0.20 1 - 849 111 ARG HB2 H 1.60 0.01 2 - 850 111 ARG HB3 H 1.17 0.01 2 - 851 111 ARG HG2 H 0.79 0.01 1 - 852 111 ARG HG3 H 0.79 0.01 1 - 853 111 ARG HD2 H 2.54 0.01 1 - 854 111 ARG HD3 H 2.54 0.01 1 - 855 112 ASP H H 8.92 0.01 1 - 856 112 ASP N N 115.81 0.10 1 - 857 112 ASP C C 176.23 0.20 1 - 858 112 ASP CA C 54.70 0.20 1 - 859 112 ASP HA H 3.82 0.01 1 - 860 112 ASP CB C 39.24 0.20 1 - 861 112 ASP HB2 H 2.73 0.01 2 - 862 112 ASP HB3 H 2.57 0.01 2 - 863 113 LYS H H 7.06 0.01 1 - 864 113 LYS N N 116.66 0.10 1 - 865 113 LYS C C 176.95 0.20 1 - 866 113 LYS CA C 54.08 0.20 1 - 867 113 LYS HA H 4.67 0.01 1 - 869 113 LYS HB2 H 1.69 0.01 2 - 870 113 LYS HB3 H 1.66 0.01 2 - 871 113 LYS HG2 H 1.57 0.01 1 - 872 113 LYS HG3 H 1.57 0.01 1 - 873 113 LYS HD2 H 1.50 0.01 1 - 874 113 LYS HD3 H 1.50 0.01 1 - 875 113 LYS HE2 H 3.03 0.01 1 - 876 113 LYS HE3 H 3.03 0.01 1 - 877 114 GLY H H 7.63 0.01 1 - 878 114 GLY N N 108.02 0.10 1 - 879 114 GLY C C 175.15 0.20 1 - 880 114 GLY CA C 45.32 0.20 1 - 881 114 GLY HA2 H 4.46 0.01 2 - 882 114 GLY HA3 H 3.65 0.01 2 - 883 115 GLY H H 7.77 0.01 1 - 884 115 GLY N N 106.28 0.10 1 - 885 115 GLY C C 173.37 0.20 1 - 886 115 GLY CA C 45.33 0.20 1 - 887 115 GLY HA2 H 4.45 0.01 2 - 888 115 GLY HA3 H 3.46 0.01 2 - 889 116 LEU H H 8.70 0.01 1 - 890 116 LEU N N 122.08 0.10 1 - 891 116 LEU C C 174.29 0.20 1 - 892 116 LEU CA C 53.92 0.20 1 - 893 116 LEU HA H 4.98 0.01 1 - 894 116 LEU CB C 43.99 0.20 1 - 895 116 LEU HB2 H 2.00 0.01 2 - 896 116 LEU HB3 H 0.89 0.01 2 - 897 116 LEU CG C 26.11 0.20 1 - 898 116 LEU HG H 0.91 0.01 1 - 899 116 LEU CD1 C 22.26 0.20 1 - 900 116 LEU HD1 H 0.63 0.01 1 - 901 116 LEU HD2 H 0.63 0.01 1 - 902 117 ARG H H 8.34 0.01 1 - 903 117 ARG N N 120.76 0.10 1 - 904 117 ARG C C 175.28 0.20 1 - 905 117 ARG CA C 54.87 0.20 1 - 906 117 ARG HA H 4.23 0.01 1 - 907 117 ARG CB C 33.81 0.20 1 - 908 117 ARG HB2 H 2.20 0.01 2 - 909 117 ARG HB3 H 1.46 0.01 2 - 910 117 ARG CG C 24.11 0.20 1 - 911 117 ARG HG2 H 1.16 0.01 1 - 912 117 ARG HG3 H 1.16 0.01 1 - 913 117 ARG CD C 41.90 0.20 1 - 914 117 ARG HD2 H 2.84 0.01 1 - 915 117 ARG HD3 H 2.84 0.01 1 - 916 118 TYR H H 9.85 0.01 1 - 917 118 TYR N N 127.26 0.10 1 - 918 118 TYR C C 173.71 0.20 1 - 919 118 TYR CA C 58.92 0.20 1 - 920 118 TYR HA H 4.32 0.01 1 - 921 118 TYR CB C 37.34 0.20 1 - 922 118 TYR HB2 H 3.02 0.01 2 - 923 118 TYR HB3 H 2.75 0.01 2 - 924 119 CYS H H 9.32 0.01 1 - 925 119 CYS N N 128.80 0.10 1 - 926 119 CYS C C 171.64 0.20 1 - 927 119 CYS CA C 58.45 0.20 1 - 928 119 CYS HA H 4.74 0.01 1 - 929 119 CYS CB C 27.81 0.20 1 - 930 119 CYS HB2 H 3.17 0.01 2 - 931 119 CYS HB3 H 2.45 0.01 2 - 932 120 ILE H H 8.79 0.01 1 - 933 120 ILE N N 128.77 0.10 1 - 935 120 ILE CA C 56.62 0.20 1 - 936 120 ILE CB C 41.05 0.20 1 - 937 121 ASN H H 7.91 0.01 1 - 939 121 ASN CA C 54.25 0.20 1 - 940 121 ASN HA H 4.46 0.01 1 - 942 121 ASN HB2 H 2.73 0.01 2 - 943 121 ASN HB3 H 2.57 0.01 2 - 944 121 ASN ND2 N 113.50 0.10 1 - 945 121 ASN HD21 H 7.89 0.01 1 - 946 121 ASN HD22 H 7.10 0.01 1 - 947 122 GLY C C 176.28 0.20 1 - 948 122 GLY CA C 47.05 0.20 1 - 949 122 GLY HA2 H 3.26 0.01 2 - 950 122 GLY HA3 H 2.60 0.01 2 - 951 123 ALA H H 9.33 0.01 1 - 952 123 ALA N N 119.47 0.10 1 - 953 123 ALA C C 177.24 0.20 1 - 954 123 ALA CA C 53.29 0.20 1 - 955 123 ALA HA H 4.14 0.01 1 - 956 123 ALA CB C 19.32 0.20 1 - 957 123 ALA HB H 1.39 0.01 1 - 958 124 SER H H 7.28 0.01 1 - 959 124 SER N N 108.70 0.10 1 - 960 124 SER C C 173.30 0.20 1 - 961 124 SER CA C 59.21 0.20 1 - 962 124 SER HA H 4.27 0.01 1 - 963 124 SER CB C 64.96 0.20 1 - 964 124 SER HB2 H 3.73 0.01 1 - 965 124 SER HB3 H 3.73 0.01 1 - 966 125 LEU H H 7.84 0.01 1 - 967 125 LEU N N 118.97 0.10 1 - 968 125 LEU C C 176.09 0.20 1 - 969 125 LEU CA C 53.13 0.20 1 - 970 125 LEU HA H 5.43 0.01 1 - 971 125 LEU CB C 47.70 0.20 1 - 972 125 LEU HB2 H 2.27 0.01 1 - 973 125 LEU HB3 H 2.27 0.01 1 - 974 125 LEU CG C 26.06 0.20 1 - 975 125 LEU HG H 1.96 0.01 1 - 976 125 LEU CD1 C 23.04 0.20 1 - 977 125 LEU HD1 H 0.68 0.01 1 - 978 125 LEU CD2 C 24.52 0.20 1 - 979 125 LEU HD2 H 0.58 0.01 1 - 980 126 LYS H H 8.91 0.01 1 - 981 126 LYS N N 119.36 0.10 1 - 982 126 LYS C C 175.00 0.20 1 - 983 126 LYS CA C 55.47 0.20 1 - 984 126 LYS HA H 4.84 0.01 1 - 985 126 LYS CB C 35.40 0.20 1 - 986 126 LYS HB2 H 1.55 0.01 1 - 987 126 LYS HB3 H 1.55 0.01 1 - 988 126 LYS CG C 24.80 0.20 1 - 989 126 LYS HG2 H 1.11 0.01 1 - 990 126 LYS HG3 H 1.11 0.01 1 - 991 126 LYS CD C 29.21 0.20 1 - 992 126 LYS HD2 H 1.47 0.01 1 - 993 126 LYS HD3 H 1.47 0.01 1 - 994 126 LYS CE C 42.07 0.20 1 - 995 126 LYS HE2 H 2.89 0.01 1 - 996 126 LYS HE3 H 2.89 0.01 1 - 997 127 PHE H H 8.22 0.01 1 - 998 127 PHE N N 125.65 0.10 1 - 999 127 PHE C C 173.86 0.20 1 - 1000 127 PHE CA C 56.11 0.20 1 - 1001 127 PHE HA H 4.38 0.01 1 - 1002 127 PHE CB C 39.78 0.20 1 - 1003 128 ILE H H 8.68 0.01 1 - 1005 128 ILE C C 171.76 0.20 1 - 1006 128 ILE CA C 55.79 0.20 1 - 1007 128 ILE HA H 4.09 0.01 1 - 1008 128 ILE CB C 42.39 0.20 1 - 1009 128 ILE HB H 1.53 0.01 1 - 1010 128 ILE CG1 C 24.89 0.20 1 - 1011 128 ILE HG12 H 1.26 0.01 2 - 1012 128 ILE HG13 H 0.81 0.01 2 - 1013 128 ILE HG2 H 0.86 0.01 1 - 1014 128 ILE HD1 H 0.80 0.01 1 - 1015 129 PRO C C 177.75 0.20 1 - 1016 129 PRO CA C 61.99 0.20 1 - 1017 129 PRO HA H 4.44 0.01 1 - 1018 129 PRO CB C 34.23 0.20 1 - 1019 129 PRO HB2 H 2.34 0.01 2 - 1020 129 PRO HB3 H 1.93 0.01 2 - 1021 129 PRO HG2 H 1.70 0.01 1 - 1022 129 PRO HG3 H 1.70 0.01 1 - 1023 129 PRO HD2 H 3.18 0.01 1 - 1024 129 PRO HD3 H 3.18 0.01 1 - 1025 130 LEU H H 8.35 0.01 1 - 1026 130 LEU N N 125.86 0.10 1 - 1027 130 LEU C C 178.21 0.20 1 - 1028 130 LEU CA C 58.45 0.20 1 - 1029 130 LEU HA H 3.97 0.01 1 - 1030 130 LEU CB C 43.23 0.20 1 - 1031 130 LEU HB2 H 1.67 0.01 2 - 1032 130 LEU HB3 H 1.14 0.01 2 - 1033 130 LEU CG C 27.03 0.20 1 - 1034 130 LEU HG H 1.52 0.01 1 - 1035 130 LEU CD1 C 23.38 0.20 1 - 1036 130 LEU HD1 H 0.94 0.01 1 - 1037 130 LEU CD2 C 25.85 0.20 1 - 1038 130 LEU HD2 H 0.87 0.01 1 - 1039 131 GLU H H 9.87 0.01 1 - 1040 131 GLU N N 115.39 0.10 1 - 1041 131 GLU C C 176.54 0.20 1 - 1042 131 GLU CA C 58.92 0.20 1 - 1043 131 GLU HA H 4.11 0.01 1 - 1044 131 GLU CB C 28.41 0.20 1 - 1045 131 GLU HB2 H 2.31 0.01 2 - 1046 131 GLU HB3 H 2.02 0.01 2 - 1047 132 GLN H H 7.99 0.01 1 - 1048 132 GLN N N 117.12 0.10 1 - 1049 132 GLN C C 175.95 0.20 1 - 1050 132 GLN CA C 55.01 0.20 1 - 1051 132 GLN HA H 4.58 0.01 1 - 1052 132 GLN CB C 30.43 0.20 1 - 1053 132 GLN HB2 H 1.68 0.01 1 - 1054 132 GLN HB3 H 1.68 0.01 1 - 1055 132 GLN HG2 H 2.30 0.01 1 - 1056 132 GLN HG3 H 2.30 0.01 1 - 1057 132 GLN NE2 N 111.35 0.10 1 - 1058 132 GLN HE21 H 7.56 0.01 1 - 1059 132 GLN HE22 H 6.86 0.01 1 - 1060 133 MET H H 7.51 0.01 1 - 1061 133 MET N N 119.22 0.10 1 - 1062 133 MET C C 177.71 0.20 1 - 1063 133 MET CA C 61.58 0.20 1 - 1064 133 MET CB C 32.11 0.20 1 - 1065 134 ASP H H 9.02 0.01 1 - 1066 134 ASP N N 119.36 0.10 1 - 1067 134 ASP C C 179.95 0.20 1 - 1068 134 ASP CA C 55.47 0.20 1 - 1069 134 ASP HA H 4.24 0.01 1 - 1070 134 ASP CB C 39.86 0.20 1 - 1071 134 ASP HB2 H 2.70 0.01 2 - 1072 134 ASP HB3 H 2.55 0.01 2 - 1073 135 ALA H H 8.52 0.01 1 - 1074 135 ALA N N 124.23 0.10 1 - 1075 135 ALA C C 178.89 0.20 1 - 1076 135 ALA CA C 54.54 0.20 1 - 1077 135 ALA HA H 4.02 0.01 1 - 1078 135 ALA CB C 17.97 0.20 1 - 1079 135 ALA HB H 1.36 0.01 1 - 1080 136 ALA H H 7.76 0.01 1 - 1081 136 ALA N N 116.42 0.10 1 - 1082 136 ALA C C 176.41 0.20 1 - 1083 136 ALA CA C 52.04 0.20 1 - 1084 136 ALA HA H 4.30 0.01 1 - 1086 136 ALA HB H 1.51 0.01 1 - 1087 137 GLY H H 7.37 0.01 1 - 1088 137 GLY N N 103.35 0.10 1 - 1089 137 GLY C C 175.25 0.20 1 - 1090 137 GLY CA C 45.24 0.20 1 - 1091 137 GLY HA2 H 4.02 0.01 2 - 1092 137 GLY HA3 H 3.74 0.01 2 - 1093 138 TYR H H 8.35 0.01 1 - 1094 138 TYR N N 118.69 0.10 1 - 1095 138 TYR C C 176.56 0.20 1 - 1096 138 TYR CA C 56.45 0.20 1 - 1097 138 TYR HA H 4.81 0.01 1 - 1099 138 TYR HB2 H 3.30 0.01 2 - 1100 138 TYR HB3 H 2.10 0.01 2 - 1101 139 GLY H H 9.18 0.01 1 - 1102 139 GLY N N 111.51 0.10 1 - 1103 139 GLY C C 176.31 0.20 1 - 1104 139 GLY CA C 47.98 0.20 1 - 1105 139 GLY HA2 H 4.15 0.01 2 - 1106 139 GLY HA3 H 3.48 0.01 2 - 1107 140 ALA H H 8.58 0.01 1 - 1108 140 ALA N N 121.02 0.10 1 - 1109 140 ALA C C 178.74 0.20 1 - 1110 140 ALA CA C 53.91 0.20 1 - 1111 140 ALA HA H 3.96 0.01 1 - 1112 140 ALA CB C 18.22 0.20 1 - 1113 140 ALA HB H 1.36 0.01 1 - 1114 141 LEU H H 7.84 0.01 1 - 1115 141 LEU N N 115.90 0.10 1 - 1116 141 LEU C C 177.96 0.20 1 - 1117 141 LEU CA C 54.23 0.20 1 - 1118 141 LEU HA H 4.41 0.01 1 - 1119 141 LEU CB C 42.31 0.20 1 - 1120 141 LEU HB2 H 1.61 0.01 1 - 1121 141 LEU HB3 H 1.61 0.01 1 - 1122 141 LEU CG C 27.40 0.20 1 - 1123 141 LEU HG H 1.56 0.01 1 - 1124 141 LEU CD1 C 26.48 0.20 1 - 1125 141 LEU HD1 H 0.88 0.01 1 - 1126 141 LEU CD2 C 23.42 0.20 1 - 1127 141 LEU HD2 H 0.76 0.01 1 - 1128 142 LYS H H 7.52 0.01 1 - 1130 142 LYS C C 178.68 0.20 1 - 1131 142 LYS CA C 61.59 0.20 1 - 1132 142 LYS HA H 3.56 0.01 1 - 1133 142 LYS CB C 30.92 0.20 1 - 1134 142 LYS HB2 H 1.74 0.01 1 - 1135 142 LYS HG2 H 0.87 0.01 1 - 1136 142 LYS HG3 H 0.87 0.01 1 - 1137 142 LYS HD2 H 1.51 0.01 1 - 1138 142 LYS HD3 H 1.51 0.01 1 - 1139 142 LYS CE C 40.31 0.20 1 - 1140 142 LYS HE2 H 2.99 0.01 1 - 1141 142 LYS HE3 H 2.99 0.01 1 - 1142 143 SER C C 175.38 0.20 1 - 1143 143 SER CA C 60.11 0.20 1 - 1144 143 SER HA H 4.27 0.01 1 - 1145 143 SER CB C 62.35 0.20 1 - 1146 143 SER HB2 H 3.95 0.01 1 - 1147 143 SER HB3 H 3.95 0.01 1 - 1148 144 LYS H H 7.64 0.01 1 - 1149 144 LYS N N 118.08 0.10 1 - 1150 144 LYS C C 177.45 0.20 1 - 1151 144 LYS CA C 55.33 0.20 1 - 1152 144 LYS HA H 4.34 0.01 1 - 1153 144 LYS CB C 32.12 0.20 1 - 1154 144 LYS HB2 H 1.92 0.01 2 - 1155 144 LYS HB3 H 1.77 0.01 2 - 1156 144 LYS CG C 24.85 0.20 1 - 1157 144 LYS HG2 H 1.38 0.01 1 - 1158 144 LYS HG3 H 1.38 0.01 1 - 1159 144 LYS CD C 27.47 0.20 1 - 1160 144 LYS HD2 H 1.63 0.01 1 - 1161 144 LYS HD3 H 1.63 0.01 1 - 1162 144 LYS CE C 42.24 0.20 1 - 1163 144 LYS HE2 H 2.93 0.01 1 - 1164 144 LYS HE3 H 2.93 0.01 1 - 1165 145 VAL H H 7.83 0.01 1 - 1166 145 VAL N N 122.96 0.10 1 - 1167 145 VAL C C 173.71 0.20 1 - 1168 145 VAL CA C 63.77 0.20 1 - 1169 145 VAL HA H 3.81 0.01 1 - 1170 145 VAL CB C 32.45 0.20 1 - 1171 145 VAL HB H 2.25 0.01 1 - 1172 145 VAL CG1 C 23.09 0.20 1 - 1173 145 VAL HG1 H 0.98 0.01 1 - 1174 145 VAL CG2 C 21.52 0.20 1 - 1175 145 VAL HG2 H 0.83 0.01 1 - 1176 146 LYS H H 7.00 0.01 1 - 1180 146 LYS HA H 4.12 0.01 1 - 1181 146 LYS CG C 24.51 0.20 1 - 1182 146 LYS HG2 H 1.31 0.01 1 - 1183 146 LYS HG3 H 1.31 0.01 1 - 1185 146 LYS HB2 H 1.80 0.01 2 - 1186 146 LYS HB3 H 1.65 0.01 2 - 1187 146 LYS CD C 29.20 0.20 1 - 1188 146 LYS HD2 H 1.63 0.01 1 - 1189 146 LYS HD3 H 1.63 0.01 1 - 1190 146 LYS CE C 42.10 0.20 1 - 1191 146 LYS HE2 H 2.93 0.01 1 - 1192 146 LYS HE3 H 2.93 0.01 1 - - stop_ - -save_ - - -####################################### -# Cited references within the entry # -####################################### - -save_ref_1 - _Saveframe_category citation - - _PubMed_ID 12954610 - _Citation_full -; -Antoine M. et al. (2003) -J. Biol. Chem., 278, 45352-45357 -; - -save_ - - -save_ref_2 - _Saveframe_category citation - - _PubMed_ID . - _Citation_full -; -Bartels C. et al. (1995) -J. Biomol. NMR, 6, 1-10 -; - -save_ - - -save_ref_3 - _Saveframe_category citation - - _PubMed_ID 10964927 - _Citation_full -; -Boschi-Muller S. et al. (2000) -J. Biol. Chem, 275, 35908-35913 -; - -save_ - - -save_ref_4 - _Saveframe_category citation - - _PubMed_ID 10212987 - _Citation_full -; -Cornilescu G. et al. (1999) -J. Biomol. NMR, 13, 289-302 -; - -save_ - - -save_ref_5 - _Saveframe_category citation - - _PubMed_ID 11677230 - _Citation_full -; -Grimaud et al. (2001) -J. Biol. Chem, 276, 48915-48920 -; - -save_ - - -save_ref_6 - _Saveframe_category citation - - _PubMed_ID 11938352 - _Citation_full -; -Lowther, W.T. et al. (2002) -Nat. Struct. Biol., 9, 348-352 -; - -save_ - - -save_ref_7 - _Saveframe_category citation - - _PubMed_ID 10799493 - _Citation_full -; -Moskovitz J. et al. (2000) -J. Biol. Chem., 275, 14167-14172 -; - -save_ - - -save_ref_8 - _Saveframe_category citation - - _PubMed_ID 11812798 - _Citation_full -; -Olry A. et al. (2002) -J. Biol. Chem., 277, 12016-12022 -; - -save_ - - -save_ref_9 - _Saveframe_category citation - - _PubMed_ID . - _Citation_full -; -Sharov V.S. et al (1999) -FEBS lett., 455, 247-250 -; - -save_ - - -save_ref_10 - _Saveframe_category citation - - _PubMed_ID 12913416 - _Citation_full -; -Zheng D. et al. (2003) -J. Biomol. NMR, 27, 183-184 -; - -save_ - diff --git a/train_model/shifts/bmr6123.str.corr b/train_model/shifts/bmr6123.str.corr deleted file mode 100644 index f77999c..0000000 --- a/train_model/shifts/bmr6123.str.corr +++ /dev/null @@ -1,1119 +0,0 @@ -data_6123 - -#Corrected using PDB structure: 1WKXA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.04 N/A N/A N/A N/A 0.01 -# -#bmr6123.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr6123.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.04 N/A N/A N/A N/A +/-0.10 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.945 N/A N/A N/A N/A 0.734 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.122 N/A N/A N/A N/A 0.255 -# - - - -####################### -# Entry information # -####################### - - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -1H chemical shift assignments for truncated hevein of 32 aa bound to -N,N',N''-triacetylchitotriose -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Aboitiz Nuria . . - 2 Vila-Perello Miquel . . - 3 Groves Patrick . . - 4 Asensio Juan L. . - 5 Andreu David . . - 6 Canada F. Javier . - 7 Jimenez-Barbero Jesus . . - - stop_ - - _BMRB_accession_number 6123 - _BMRB_flat_file_name bmr6123.str - _Entry_type new - _Submission_date 2004-03-02 - _Accession_date 2004-03-02 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 165 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -NMR and modeling studies of protein-carbohydrate interactions: synthesis, -three-dimensional structure, and recognition properties of a minimum hevein -domain with binding affinity for chitooligosaccharides -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code . - _PubMed_ID 15368576 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Aboitiz Nuria . . - 2 Vila-Perello Miquel . . - 3 Groves Patrick . . - 4 Asensio Juan L. . - 5 Andreu David . . - 6 Canada F. Javier . - 7 Jimenez-Barbero Jesus . . - - stop_ - - _Journal_abbreviation ChemBioChem - _Journal_volume 5 - _Journal_issue 9 - _Page_first 1245 - _Page_last 1245 - _Year 2004 - - loop_ - _Keyword - - "hevein" - - "protein" - - "carbohydrate" - - "molecular recognition" - - "NMR" - - "Molecular Dynamics" - - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - - -save_system_HEV32 - _Saveframe_category molecular_system - - _Mol_system_name "Truncated hevein of 32 aa" - _Abbreviation_common HEV32 - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - "HEV32" $HEV32 - "N,N',N''-triacetylchitotriose" $CTO - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'all disulfide bound' - - loop_ - _Biological_function - - "chitin binding lectin" - - - stop_ - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1HEV ? -; -Residues 33 to 43 have been deleted in the molecule studied here -; - PDB 1Q9B . -; -Residues 33 to 43 have been deleted in the molecule studied here.1Q9B has been obtained by X ray crystalografy. -; - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - - -save_HEV32 - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common hevein - _Name_variant "truncated hevein of 32 aa" - _Abbreviation_common HEV32 - _Molecular_mass 3485 - _Mol_thiol_state 'all disulfide bound' - _Details -; -The secondary structure of this protein presents an alfa-helix on residues 29 to -32 and an antiparallel beta-sheet on residues 17 to 25. This -protein is a hevein domain, and has high homology with AcAMP2 antimicrobial -peptide. Carbohydrate binding site involves residues S19, W21, W23 and Y30. -; - - ############################## - # Polymer residue sequence # - ############################## - - - _Residue_count 32 - _Mol_residue_sequence -; -EQCGRQAGGKLCPNNLCCSQ -WGWCGSTDEYCS -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 GLU 2 GLN 3 CYS 4 GLY 5 ARG - 6 GLN 7 ALA 8 GLY 9 GLY 10 LYS - 11 LEU 12 CYS 13 PRO 14 ASN 15 ASN - 16 LEU 17 CYS 18 CYS 19 SER 20 GLN - 21 TRP 22 GLY 23 TRP 24 CYS 25 GLY - 26 SER 27 THR 28 ASP 29 GLU 30 TYR - 31 CYS 32 SER - -stop_ - -save_ - - - ############# - # Ligands # - ############# - - -save_CTO - _Saveframe_category ligand - - _Mol_type non-polymer - _Name_common TRIACETYLCHITOTRIOSE - _Abbreviation_common CTO - _Name_IUPAC . - _BMRB_code ? - _PDB_code CTO - _Mol_empirical_formula 'C24 H41 N3 O16' - _Mol_charge 0 - _Mol_paramagnetic ? - _Mol_aromatic ? - _Details . - - loop_ - _Synonym - - CHITOTRIOSE - - - stop_ - - loop_ - _Atom_name - _PDB_atom_name - _Atom_type - _Atom_chirality - _Atom_charge - _Atom_oxidation_number - _Atom_unpaired_electrons - - C11 C11 C ? 0 ? ? - C21 C21 C ? 0 ? ? - N21 N21 N ? 0 ? ? - C71 C71 C ? 0 ? ? - O71 O71 O ? 0 ? ? - C81 C81 C ? 0 ? ? - C31 C31 C ? 0 ? ? - O31 O31 O ? 0 ? ? - C41 C41 C ? 0 ? ? - O41 O41 O ? 0 ? ? - C51 C51 C ? 0 ? ? - O51 O51 O ? 0 ? ? - C61 C61 C ? 0 ? ? - O61 O61 O ? 0 ? ? - C12 C12 C ? 0 ? ? - C22 C22 C ? 0 ? ? - N22 N22 N ? 0 ? ? - C72 C72 C ? 0 ? ? - O72 O72 O ? 0 ? ? - C82 C82 C ? 0 ? ? - C32 C32 C ? 0 ? ? - O32 O32 O ? 0 ? ? - C42 C42 C ? 0 ? ? - O42 O42 O ? 0 ? ? - C52 C52 C ? 0 ? ? - O52 O52 O ? 0 ? ? - C62 C62 C ? 0 ? ? - O62 O62 O ? 0 ? ? - C13 C13 C ? 0 ? ? - O13 O13 O ? 0 ? ? - C23 C23 C ? 0 ? ? - N23 N23 N ? 0 ? ? - C73 C73 C ? 0 ? ? - O73 O73 O ? 0 ? ? - C83 C83 C ? 0 ? ? - C33 C33 C ? 0 ? ? - O33 O33 O ? 0 ? ? - C43 C43 C ? 0 ? ? - O43 O43 O ? 0 ? ? - C53 C53 C ? 0 ? ? - O53 O53 O ? 0 ? ? - C63 C63 C ? 0 ? ? - O63 O63 O ? 0 ? ? - H11 H11 H ? 0 ? ? - H21 H21 H ? 0 ? ? - HNL HNL H ? 0 ? ? - 1H81 1H81 H ? 0 ? ? - 2H81 2H81 H ? 0 ? ? - 3H81 3H81 H ? 0 ? ? - H31 H31 H ? 0 ? ? - HOV HOV H ? 0 ? ? - H41 H41 H ? 0 ? ? - HO4 HO4 H ? 0 ? ? - H51 H51 H ? 0 ? ? - 1H61 1H61 H ? 0 ? ? - 2H61 2H61 H ? 0 ? ? - HO6 HO6 H ? 0 ? ? - H12 H12 H ? 0 ? ? - H22 H22 H ? 0 ? ? - HNM HNM H ? 0 ? ? - 1H82 1H82 H ? 0 ? ? - 2H82 2H82 H ? 0 ? ? - 3H82 3H82 H ? 0 ? ? - H32 H32 H ? 0 ? ? - HOW HOW H ? 0 ? ? - H42 H42 H ? 0 ? ? - H52 H52 H ? 0 ? ? - 1H62 1H62 H ? 0 ? ? - 2H62 2H62 H ? 0 ? ? - HO2 HO2 H ? 0 ? ? - H13 H13 H ? 0 ? ? - HOD HOD H ? 0 ? ? - H23 H23 H ? 0 ? ? - HNN HNN H ? 0 ? ? - 1H83 1H83 H ? 0 ? ? - 2H83 2H83 H ? 0 ? ? - 3H83 3H83 H ? 0 ? ? - H33 H33 H ? 0 ? ? - HOX HOX H ? 0 ? ? - H43 H43 H ? 0 ? ? - H53 H53 H ? 0 ? ? - 1H63 1H63 H ? 0 ? ? - 2H63 2H63 H ? 0 ? ? - HO3 HO3 H ? 0 ? ? - - stop_ - - loop_ - _Bond_order - _Bond_atom_one_atom_name - _Bond_atom_two_atom_name - _PDB_bond_atom_one_atom_name - _PDB_bond_atom_two_atom_name - - SING C11 C21 C11 C21 - SING C11 O51 C11 O51 - SING C11 O42 C11 O42 - SING C11 H11 C11 H11 - SING C21 N21 C21 N21 - SING C21 C31 C21 C31 - SING C21 H21 C21 H21 - SING N21 C71 N21 C71 - SING N21 HNL N21 HNL - DOUB C71 O71 C71 O71 - SING C71 C81 C71 C81 - SING C81 1H81 C81 1H81 - SING C81 2H81 C81 2H81 - SING C81 3H81 C81 3H81 - SING C31 O31 C31 O31 - SING C31 C41 C31 C41 - SING C31 H31 C31 H31 - SING O31 HOV O31 HOV - SING C41 O41 C41 O41 - SING C41 C51 C41 C51 - SING C41 H41 C41 H41 - SING O41 HO4 O41 HO4 - SING C51 O51 C51 O51 - SING C51 C61 C51 C61 - SING C51 H51 C51 H51 - SING C61 O61 C61 O61 - SING C61 1H61 C61 1H61 - SING C61 2H61 C61 2H61 - SING O61 HO6 O61 HO6 - SING C12 C22 C12 C22 - SING C12 O52 C12 O52 - SING C12 O43 C12 O43 - SING C12 H12 C12 H12 - SING C22 N22 C22 N22 - SING C22 C32 C22 C32 - SING C22 H22 C22 H22 - SING N22 C72 N22 C72 - SING N22 HNM N22 HNM - DOUB C72 O72 C72 O72 - SING C72 C82 C72 C82 - SING C82 1H82 C82 1H82 - SING C82 2H82 C82 2H82 - SING C82 3H82 C82 3H82 - SING C32 O32 C32 O32 - SING C32 C42 C32 C42 - SING C32 H32 C32 H32 - SING O32 HOW O32 HOW - SING C42 O42 C42 O42 - SING C42 C52 C42 C52 - SING C42 H42 C42 H42 - SING C52 O52 C52 O52 - SING C52 C62 C52 C62 - SING C52 H52 C52 H52 - SING C62 O62 C62 O62 - SING C62 1H62 C62 1H62 - SING C62 2H62 C62 2H62 - SING O62 HO2 O62 HO2 - SING C13 O13 C13 O13 - SING C13 C23 C13 C23 - SING C13 O53 C13 O53 - SING C13 H13 C13 H13 - SING O13 HOD O13 HOD - SING C23 N23 C23 N23 - SING C23 C33 C23 C33 - SING C23 H23 C23 H23 - SING N23 C73 N23 C73 - SING N23 HNN N23 HNN - DOUB C73 O73 C73 O73 - SING C73 C83 C73 C83 - SING C83 1H83 C83 1H83 - SING C83 2H83 C83 2H83 - SING C83 3H83 C83 3H83 - SING C33 O33 C33 O33 - SING C33 C43 C33 C43 - SING C33 H33 C33 H33 - SING O33 HOX O33 HOX - SING C43 O43 C43 O43 - SING C43 C53 C43 C53 - SING C43 H43 C43 H43 - SING C53 O53 C53 O53 - SING C53 C63 C53 C63 - SING C53 H53 C53 H53 - SING C63 O63 C63 O63 - SING C63 1H63 C63 1H63 - SING C63 2H63 C63 2H63 - SING O63 HO3 O63 HO3 - - stop_ - -save_ - - - ######################################## - # Molecular bond linkage definitions # - ######################################## - - -save_crosslink_bonds - _Saveframe_category crosslink_bonds - - - loop_ - _Bond_order - _Bond_type - _Atom_one_mol_system_component_name - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_atom_name - _Atom_two_mol_system_component_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_atom_name - - single disulfide "HEV32" 3 CYS SG "HEV32" 18 CYS SG - single disulfide "HEV32" 12 CYS SG "HEV32" 24 CYS SG - single disulfide "HEV32" 17 CYS SG "HEV32" 31 CYS SG - - stop_ - -save_ - - - #################### - # Natural source # - #################### - - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $HEV32 - "Para rubber tree" - 3981 - Eukaryota - Viridiplantae - Hevea - brasiliensis - - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - _Details - - $HEV32 - 'chemical synthesis' - . - . - . - . - . - -; -The sequence was prepared on a MBHA resin by standard solid phase peptide -synthesis protocols -; - - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - - -save_sample-1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $HEV32 0.5 mM . - $CTO 3 mM . - "Phosphate buffer" 20 mM . - NaCl 100 mM . - H2O 90 % . - D2O 10 % . - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - - -save_XWINNMR - _Saveframe_category software - - _Name XWINNMR - _Version 3.2 - - loop_ - _Task - - "Data collection" - - - stop_ - - _Details -; -The software performs acquisition and processing of NMR experiments -; - -save_ - - -save_XEASY - _Saveframe_category software - - _Name XEASY - _Version 1.3.13 - - loop_ - _Task - - "Data analysis" - - - stop_ - - _Details -; -Bartels C., Xia T., Billeter M., Guntert P. and Wuthrich K. (1995) J. Biol. NMR -6, 1-10. The program XEASY for computer-supported NMR spectral analysis of -biological macromolecules." This program helps visualization and assignment of -2D NMR spectra -; - -save_ - - -save_DYANA - _Saveframe_category software - - _Name DYANA - _Version 1.5 - - loop_ - _Task - - "Structure solution" - - - stop_ - - _Details -; -Guntert P., Mumenthaler C. and Wuthrich K. (1997) J. Mol. Biol. 273, 283-298. -Torsion angle dynamics for NMR structure calculation with the new program -DYANA.This program yields a collection of protein structures that fit the 1H-1H -distance constraints experimentally obtained. -; - -save_ - - -save_AMBER - _Saveframe_category software - - _Name AMBER - _Version 5.0 - - loop_ - _Task - - "Structure refinement" - - - stop_ - - _Details -; -Pearlman D. A., Case D. A., Caldwell J. W., Cheatham T. E., DeBolt S., Ross W. -S., Ferguson D., Seibel G. L., and Kollman P. A. (1995) Comp. Phys. Commun. 91, -1-41. AMBER, a package of computer programs for applying molecular mechanics, -normal mode analysis, molecular dynamics and free energy calculations to -simulate the structural and energetic properties of molecules. The programs used -from this package perform molecular dynamics calculations on protein and carbohydrate structures and interactions. -. They also convert dyana-format pdb files into amber-format pdb files. -; - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - - -save_NMR_spectrometer - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model AVANCE - _Field_strength 800 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -TOCSY -NOESY -; - _Details -; -Mixing time of 200 ms were used in both experiments -; - -save_ - - -####################### -# Sample conditions # -####################### - - -save_conditions-1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 5.8 0.2 n/a - temperature 298 0.2 K - 'ionic strength' 0.24 0.02 M - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - - -save_HEV32_shfit - _Saveframe_category assigned_chemical_shifts - - _Details -; -An unassigned signal at 7.018 ppm was observed that may correspond protonated -LYS10 (proton in position Z) -The atom HG2 of GLN 20 shows up at 0.728 ppm (not in average range) due to near -by TRP 21 which shifts it highfield -; - - loop_ - _Sample_label - - $sample-1 - - - stop_ - - _Sample_conditions_label $conditions-1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name "HEV32" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 GLU HA H 2.42 0.02 1 - 2 1 GLU HB2 H 1.59 0.005 1 - 3 1 GLU HB3 H 1.96 0.002 1 - 4 1 GLU HG2 H 1.88 0.002 1 - 5 1 GLU HG3 H 2.50 0.001 1 - 6 2 GLN HA H 4.32 0.002 1 - 7 2 GLN HB2 H 1.90 0.005 1 - 8 2 GLN HB3 H 1.98 0.005 1 - 9 2 GLN HG2 H 2.20 0.02 1 - 10 2 GLN HE21 H 6.94 0.02 1 - 11 2 GLN HE22 H 7.53 0.02 1 - 12 3 CYS H H 7.91 0.02 1 - 13 3 CYS HA H 4.82 0.001 1 - 14 3 CYS HB2 H 2.73 0.002 1 - 15 3 CYS HB3 H 3.04 0.003 1 - 16 4 GLY H H 8.49 0.002 1 - 17 4 GLY HA2 H 3.83 0.002 1 - 18 4 GLY HA3 H 4.11 0.004 1 - 19 5 ARG H H 8.88 0.02 1 - 20 5 ARG HA H 3.97 0.004 1 - 21 5 ARG HB2 H 1.75 0.005 1 - 22 5 ARG HB3 H 1.83 0.004 1 - 23 5 ARG HG2 H 1.59 0.006 1 - 24 5 ARG HD2 H 3.18 0.007 1 - 25 5 ARG HE H 7.24 0.005 1 - 26 6 GLN H H 8.98 0.001 1 - 27 6 GLN HA H 4.19 0.002 1 - 28 6 GLN HB2 H 1.94 0.005 1 - 29 6 GLN HB3 H 2.06 0.003 1 - 30 6 GLN HG2 H 2.43 0.003 1 - 31 6 GLN HG3 H 2.62 0.004 1 - 32 6 GLN HE21 H 6.63 0.004 1 - 33 6 GLN HE22 H 7.63 0.002 1 - 34 7 ALA H H 7.63 0.004 1 - 35 7 ALA HA H 4.54 0.004 1 - 36 7 ALA HB H 0.83 0.002 1 - 37 8 GLY H H 8.04 0.001 1 - 38 8 GLY HA2 H 3.85 0.003 1 - 39 8 GLY HA3 H 3.86 0.003 1 - 40 9 GLY H H 8.30 0.001 1 - 41 9 GLY HA2 H 3.37 0.002 1 - 42 9 GLY HA3 H 4.04 0.001 1 - 43 10 LYS H H 6.94 0.002 1 - 44 10 LYS HA H 4.06 0.003 1 - 45 10 LYS HB2 H 1.77 0.005 1 - 46 10 LYS HG2 H 1.56 0.003 1 - 47 10 LYS HG3 H 1.61 0.02 1 - 48 10 LYS HD2 H 1.72 0.002 1 - 49 10 LYS HE2 H 3.03 0.003 1 - 50 10 LYS HZ H 6.75 0.02 1 - 51 11 LEU H H 8.39 0.004 1 - 52 11 LEU HA H 4.60 0.007 1 - 53 11 LEU HB2 H 1.64 0.003 1 - 54 11 LEU HD1 H 0.91 0.002 1 - 55 11 LEU HD2 H 0.96 0.002 1 - 56 11 LEU HG H 1.79 0.006 1 - 57 12 CYS H H 9.09 0.001 1 - 58 12 CYS HA H 4.71 0.003 1 - 59 12 CYS HB2 H 2.68 0.004 1 - 60 12 CYS HB3 H 2.84 0.002 1 - 61 13 PRO HA H 4.62 0.006 1 - 62 13 PRO HB2 H 1.92 0.005 1 - 63 13 PRO HB3 H 2.29 0.001 1 - 64 13 PRO HG2 H 1.97 0.001 1 - 65 13 PRO HG3 H 2.09 0.001 1 - 66 13 PRO HD2 H 3.61 0.004 1 - 67 13 PRO HD3 H 3.84 0.004 1 - 68 14 ASN H H 8.73 0.001 1 - 69 14 ASN HA H 4.30 0.005 1 - 70 14 ASN HB2 H 2.62 0.003 1 - 71 14 ASN HB3 H 2.90 0.003 1 - 72 14 ASN HD21 H 6.89 0.02 1 - 73 14 ASN HD22 H 7.50 0.02 1 - 74 15 ASN H H 8.68 0.003 1 - 75 15 ASN HA H 4.43 0.004 1 - 76 15 ASN HB2 H 2.88 0.004 1 - 77 15 ASN HB3 H 3.00 0.005 1 - 78 15 ASN HD21 H 6.88 0.003 1 - 79 15 ASN HD22 H 7.58 0.02 1 - 80 16 LEU H H 7.67 0.002 1 - 81 16 LEU HA H 4.29 0.002 1 - 82 16 LEU HB2 H 1.33 0.002 1 - 83 16 LEU HB3 H 1.76 0.001 1 - 84 16 LEU HD1 H 0.70 0.004 1 - 85 16 LEU HD2 H 0.79 0.002 1 - 86 16 LEU HG H 1.68 0.002 1 - 87 17 CYS H H 8.65 0.003 1 - 88 17 CYS HA H 4.42 0.002 1 - 89 17 CYS HB2 H 2.86 0.002 1 - 90 17 CYS HB3 H 3.74 0.003 1 - 91 18 CYS H H 8.84 0.002 1 - 92 18 CYS HA H 5.12 0.002 1 - 93 18 CYS HB2 H 2.98 0.003 1 - 94 18 CYS HB3 H 3.20 0.003 1 - 95 19 SER H H 9.97 0.001 1 - 96 19 SER HA H 5.16 0.002 1 - 97 19 SER HB2 H 4.57 0.001 1 - 98 19 SER HB3 H 4.67 0.004 1 - 99 20 GLN H H 9.17 0.003 1 - 100 20 GLN HA H 4.11 0.008 1 - 101 20 GLN HB2 H 1.42 0.008 1 - 102 20 GLN HB3 H 1.58 0.002 1 - 103 20 GLN HG2 H 0.73 0.003 1 - 104 20 GLN HG3 H 1.33 0.003 1 - 105 20 GLN HE21 H 7.15 0.02 1 - 106 20 GLN HE22 H 7.51 0.001 1 - 107 21 TRP H H 7.77 0.003 1 - 108 21 TRP HA H 4.73 0.001 1 - 109 21 TRP HB2 H 3.20 0.003 1 - 110 21 TRP HB3 H 3.78 0.007 1 - 111 21 TRP HD1 H 7.27 0.002 1 - 112 21 TRP HE1 H 10.35 0.005 1 - 113 21 TRP HE3 H 7.65 0.006 1 - 114 21 TRP HZ2 H 7.48 0.001 1 - 115 21 TRP HZ3 H 7.24 0.003 1 - 116 21 TRP HH2 H 7.27 0.002 1 - 117 22 GLY H H 7.96 0.002 1 - 118 22 GLY HA2 H 3.73 0.002 1 - 119 22 GLY HA3 H 3.87 0.001 1 - 120 23 TRP H H 7.52 0.002 1 - 121 23 TRP HA H 5.15 0.005 1 - 122 23 TRP HB2 H 3.29 0.004 1 - 123 23 TRP HB3 H 3.75 0.003 1 - 124 23 TRP HD1 H 7.21 0.003 1 - 125 23 TRP HE1 H 10.48 0.007 1 - 126 23 TRP HE3 H 7.89 0.002 1 - 127 23 TRP HZ2 H 7.59 0.005 1 - 128 23 TRP HZ3 H 7.27 0.001 1 - 129 23 TRP HH2 H 7.36 0.003 1 - 130 24 CYS H H 8.77 0.002 1 - 131 24 CYS HA H 5.92 0.003 1 - 132 24 CYS HB2 H 2.81 0.008 1 - 133 24 CYS HB3 H 3.04 0.003 1 - 134 25 GLY H H 9.17 0.001 1 - 135 25 GLY HA2 H 2.01 0.002 1 - 136 25 GLY HA3 H 3.74 0.004 1 - 137 26 SER H H 8.98 0.002 1 - 138 26 SER HA H 5.08 0.004 1 - 139 26 SER HB2 H 3.65 0.004 1 - 140 26 SER HB3 H 4.06 0.005 1 - 141 27 THR H H 7.14 0.002 1 - 142 27 THR HA H 4.77 0.005 1 - 143 27 THR HB H 4.92 0.005 1 - 144 27 THR HG2 H 1.41 0.004 1 - 145 28 ASP H H 9.12 0.002 1 - 146 28 ASP HA H 4.38 0.002 1 - 147 28 ASP HB2 H 2.75 0.001 1 - 148 29 GLU H H 8.73 0.004 1 - 149 29 GLU HA H 4.16 0.001 1 - 150 29 GLU HB2 H 1.84 0.003 1 - 151 29 GLU HG2 H 2.21 0.006 1 - 152 29 GLU HG3 H 2.22 0.02 1 - 153 30 TYR H H 7.90 0.004 1 - 154 30 TYR HA H 4.15 0.003 1 - 155 30 TYR HB2 H 2.98 0.003 1 - 156 30 TYR HB3 H 3.05 0.008 1 - 157 30 TYR HD1 H 7.52 0.001 2 - 158 30 TYR HE1 H 6.74 0.001 2 - 159 31 CYS H H 7.96 0.001 1 - 160 31 CYS HA H 4.58 0.002 1 - 161 31 CYS HB2 H 2.90 0.001 1 - 162 31 CYS HB3 H 3.35 0.003 1 - 163 32 SER H H 8.33 0.02 1 - 164 32 SER HA H 4.51 0.001 1 - 165 32 SER HB2 H 3.93 0.004 1 - -stop_ - -save_ - - -####################################### -# Cited references within the entry # -####################################### - - -save_reference-1 - _Saveframe_category citation - - _Citation_full -; -Asensio JL, Canada FJ, Bruix M, Rodriguez-Romero A, Jimenez-Barbero J. -Eur J Biochem. 1995 Jun 1;230(2):621-33. -; - _PubMed_ID 7607237 - -save_ - - -save_reference-2 - _Saveframe_category citation - - _Citation_full -; -Martins JC, Maes D, Loris R, Pepermans HA, Wyns L, Willem R, Verheyden P. -J Mol Biol. 1996 May 3;258(2):322-33. -; - _PubMed_ID 8627629 - -save_ - - -save_reference-3 - _Saveframe_category citation - - _Citation_full -; -Martins JC, Maes D, Loris R, Pepermans HA, Wyns L, Willem R, Verheyden P. -J Mol Biol. 1996 May 3;258(2):322-33. -; - _PubMed_ID 9592123 - -save_ - - -save_reference-4 - _Saveframe_category citation - - _Citation_full -; -Asensio JL, Siebert HC, von Der Lieth CW, Laynez J, Bruix M, Soedjanaamadja UM, Beintema JJ, Canada FJ, Gabius HJ, Jimenez-Barbero J. -Proteins. 2000 Aug 1;40(2):218-36. -; - _PubMed_ID 10842338 - -save_ - - -save_reference-5 - _Saveframe_category citation - - _Citation_full -; -Asensio JL, Canada FJ, Siebert HC, Laynez J, Poveda A, Nieto PM, Soedjanaamadja -UM, Gabius HJ, Jimenez-Barbero J. -Chem Biol. 2000 Jul;7(7):529-43. -; - _PubMed_ID 10903932 - -save_ - diff --git a/train_model/shifts/bmr6141.str.corr b/train_model/shifts/bmr6141.str.corr deleted file mode 100644 index cde0ed7..0000000 --- a/train_model/shifts/bmr6141.str.corr +++ /dev/null @@ -1,1238 +0,0 @@ -data_6141 - -#Corrected using PDB structure: 2BIUX -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 37 R CA 45.46 59.65 -#134 E CA 44.43 55.90 -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 49 K CB 46.41 32.44 -#117 I CB 51.97 41.49 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -# 66 D H 9.94 7.84 -# 75 G H 7.95 10.45 -#107 T H 10.23 7.53 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A 0.08 0.09 N/A -0.42 -0.10 -# -#bmr6141.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr6141.str file): -#HA CA CB CO N HN -#N/A +0.09 +0.09 N/A -0.42 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A +/-0.11 +/-0.15 N/A +/-0.30 +/-0.07 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A 0.949 0.988 N/A 0.897 0.659 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A 0.662 0.800 N/A 1.775 0.396 -# - - - -####################### -# Entry information # -####################### - - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Backbone 1H, 13C, and 15N Chemical Shift Assignments for Cyclophilin D -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Hoffmann Bernd . . - 2 Kontaxis Georg . . - 3 Ruedisser Simon . . - 4 Hommel Ulrich . . - 5 Konrat Robert . . - - stop_ - - _BMRB_accession_number 6141 - _BMRB_flat_file_name bmr6141.str - _Entry_type new - _Submission_date 2004-03-02 - _Accession_date 2004-03-16 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 151 - '15N chemical shifts' 152 - '13C chemical shifts' 394 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Automated backbone and side-chain assignment of mitochondrial matrix cyclophilin D. -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code . - _PubMed_ID 17530183 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Schedlbauer A. . . - 2 Hoffmann Bernd . . - 3 Kontaxis Georg . . - 4 Ruedisser Simon . . - 5 Hommel Ulrich . . - 6 Konrat Robert . . - - stop_ - - _Journal_abbreviation "J. Biomol. NMR" - _Journal_volume 38 - _Journal_issue 3 - _Page_first 267 - _Page_last 267 - _Year 2007 - - loop_ - _Keyword - - "Cyclophilin D" - - "automated NMR signal assignment" - - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - - -save_molecular_system - _Saveframe_category molecular_system - - _Mol_system_name CypD - _Abbreviation_common CypD - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - "Cyclophilin D" $CypD - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'not reported' - -save_ - - - ######################## - # Monomeric polymers # - ######################## - - -save_CypD - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "Cyclophilin D" - _Name_variant . - _Abbreviation_common "Cyclophilin D" - _Molecular_mass . - _Mol_thiol_state 'not reported' - _Details -; -Mitochondrial matrix CypD is involved in opening of the -mitochondrialpermeability transition pore -; - - ############################## - # Polymer residue sequence # - ############################## - - - _Residue_count 165 - _Mol_residue_sequence -; -MQNPLVYLDVGADGQPLGRV -VLELKADVVPKTAENFRALC -TGEKGFGYKGSTFHRVIPAF -MCQAGDFTNHNGTGGKSIYG -SRFPDENFTLKHVGPGVLSM -ANAGPNTNGSQFFICTIKTD -WLDGKHVVFGHVKEGMDVVK -KIESFGSKSGKTSKKIVITD -CGQLS -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 GLN 3 ASN 4 PRO 5 LEU - 6 VAL 7 TYR 8 LEU 9 ASP 10 VAL - 11 GLY 12 ALA 13 ASP 14 GLY 15 GLN - 16 PRO 17 LEU 18 GLY 19 ARG 20 VAL - 21 VAL 22 LEU 23 GLU 24 LEU 25 LYS - 26 ALA 27 ASP 28 VAL 29 VAL 30 PRO - 31 LYS 32 THR 33 ALA 34 GLU 35 ASN - 36 PHE 37 ARG 38 ALA 39 LEU 40 CYS - 41 THR 42 GLY 43 GLU 44 LYS 45 GLY - 46 PHE 47 GLY 48 TYR 49 LYS 50 GLY - 51 SER 52 THR 53 PHE 54 HIS 55 ARG - 56 VAL 57 ILE 58 PRO 59 ALA 60 PHE - 61 MET 62 CYS 63 GLN 64 ALA 65 GLY - 66 ASP 67 PHE 68 THR 69 ASN 70 HIS - 71 ASN 72 GLY 73 THR 74 GLY 75 GLY - 76 LYS 77 SER 78 ILE 79 TYR 80 GLY - 81 SER 82 ARG 83 PHE 84 PRO 85 ASP - 86 GLU 87 ASN 88 PHE 89 THR 90 LEU - 91 LYS 92 HIS 93 VAL 94 GLY 95 PRO - 96 GLY 97 VAL 98 LEU 99 SER 100 MET - 101 ALA 102 ASN 103 ALA 104 GLY 105 PRO - 106 ASN 107 THR 108 ASN 109 GLY 110 SER - 111 GLN 112 PHE 113 PHE 114 ILE 115 CYS - 116 THR 117 ILE 118 LYS 119 THR 120 ASP - 121 TRP 122 LEU 123 ASP 124 GLY 125 LYS - 126 HIS 127 VAL 128 VAL 129 PHE 130 GLY - 131 HIS 132 VAL 133 LYS 134 GLU 135 GLY - 136 MET 137 ASP 138 VAL 139 VAL 140 LYS - 141 LYS 142 ILE 143 GLU 144 SER 145 PHE - 146 GLY 147 SER 148 LYS 149 SER 150 GLY - 151 LYS 152 THR 153 SER 154 LYS 155 LYS - 156 ILE 157 VAL 158 ILE 159 THR 160 ASP - 161 CYS 162 GLY 163 GLN 164 LEU 165 SER - -stop_ - -save_ - - - #################### - # Natural source # - #################### - - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $CypD - rat - 10116 - Eukaryota - Metazoa - Rattus - norvegicus - - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_type - _Vector_name - _Details - - $CypD - "recombinant technology" - "E. coli" - Escherichia - coli - . - . - . - . - - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - - -save_sample - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $CypD 1 mM "[U-13C; U-15N]" - "sodium phosphate" 50 mM . - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - - -save_nmrDraw - _Saveframe_category software - - _Name nmrDraw - _Version 2.2 - - loop_ - _Task - - "spectrum transformation" - - - stop_ - -save_ - - -save_nmrview - _Saveframe_category software - - _Name nmrview - _Version 5.0.4 - - loop_ - _Task - - "signal assignment" - - - stop_ - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - - -save_NMR_spectrometer - _Saveframe_category NMR_spectrometer - - _Manufacturer VARIAN - _Model INOVA - _Field_strength 800 - -save_ - - -####################### -# Sample conditions # -####################### - - -save_Conditions_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH ? ? ? - temperature ? ? ? - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - water H 1 "methyl protons" ppm 4.733 external direct . . . 1.00000 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - - -save_assigned_chemical_shifts - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample - - - stop_ - - _Sample_conditions_label $Conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name "Cyclophilin D" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 MET N N 122.16 . 1 - 2 1 MET CA C 55.24 . 1 - 3 1 MET CB C 33.03 . . - 4 1 MET CG C 31.14 . . - 5 2 GLN H H 8.40 . 1 - 6 2 GLN N N 121.78 . 1 - 7 2 GLN CA C 55.27 . 1 - 8 2 GLN CB C 30.07 . . - 9 2 GLN CG C 33.04 . . - 10 3 ASN H H 8.63 . 1 - 11 3 ASN N N 124.19 . 1 - 12 3 ASN CA C 51.35 . 1 - 13 3 ASN CB C 37.98 . . - 14 5 LEU H H 8.49 . 1 - 15 5 LEU N N 120.73 . 1 - 16 5 LEU CA C 53.28 . 1 - 17 5 LEU CB C 45.02 . . - 18 5 LEU CD1 C 23.97 . . - 19 6 VAL H H 9.11 . 1 - 20 6 VAL N N 114.57 . 1 - 21 6 VAL CA C 58.28 . 1 - 22 6 VAL CB C 35.33 . . - 23 6 VAL CG1 C 19.68 . . - 24 6 VAL CG2 C 21.25 . . - 25 7 TYR H H 8.72 . 1 - 26 7 TYR N N 116.08 . 1 - 27 7 TYR CA C 55.00 . 1 - 28 7 TYR CB C 42.80 . . - 29 8 LEU H H 8.99 . 1 - 30 8 LEU N N 115.89 . 1 - 31 8 LEU CA C 53.86 . 1 - 32 8 LEU CB C 45.11 . . - 33 8 LEU CD1 C 22.53 . . - 34 8 LEU CD2 C 25.60 . . - 35 9 ASP H H 9.21 . 1 - 36 9 ASP N N 125.53 . 1 - 37 9 ASP CA C 54.47 . 1 - 38 9 ASP CB C 41.76 . . - 39 10 VAL H H 8.28 . 1 - 40 10 VAL N N 118.86 . 1 - 41 10 VAL CA C 60.18 . 1 - 42 10 VAL CB C 34.97 . . - 43 10 VAL CG1 C 20.43 . . - 44 10 VAL CG2 C 22.53 . . - 45 11 GLY H H 9.56 . 1 - 46 11 GLY N N 114.64 . 1 - 47 11 GLY CA C 44.54 . 1 - 48 12 ALA H H 8.92 . 1 - 49 12 ALA N N 121.63 . 1 - 50 12 ALA CA C 50.14 . 1 - 51 12 ALA CB C 21.75 . . - 52 13 ASP H H 9.42 . 1 - 53 13 ASP N N 126.28 . 1 - 54 13 ASP CA C 55.59 . 1 - 55 13 ASP CB C 40.01 . . - 56 14 GLY H H 8.68 . 1 - 57 14 GLY N N 103.62 . 1 - 58 14 GLY CA C 45.51 . 1 - 59 15 GLN H H 7.83 . 1 - 60 15 GLN N N 121.15 . 1 - 61 15 GLN CA C 51.94 . 1 - 62 15 GLN CB C 29.62 . . - 63 17 LEU H H 9.71 . 1 - 64 17 LEU N N 122.32 . 1 - 65 17 LEU CA C 54.78 . 1 - 66 17 LEU CB C 43.40 . . - 67 17 LEU CD1 C 21.63 . . - 68 17 LEU CD2 C 25.07 . . - 69 18 GLY H H 7.68 . 1 - 70 18 GLY N N 104.36 . 1 - 71 18 GLY CA C 44.20 . 1 - 72 19 ARG H H 8.33 . 1 - 73 19 ARG N N 121.19 . 1 - 74 19 ARG CA C 54.84 . 1 - 75 19 ARG CB C 34.34 . . - 76 19 ARG CG C 26.63 . . - 77 19 ARG CD C 42.42 . . - 78 20 VAL H H 9.49 . 1 - 79 20 VAL N N 126.03 . 1 - 80 20 VAL CA C 61.03 . 1 - 81 20 VAL CB C 34.43 . . - 82 21 VAL H H 8.90 . 1 - 83 21 VAL N N 126.48 . 1 - 84 21 VAL CA C 61.85 . 1 - 85 21 VAL CB C 33.55 . . - 86 22 LEU H H 9.60 . 1 - 87 22 LEU N N 128.43 . 1 - 88 22 LEU CA C 53.49 . 1 - 89 22 LEU CB C 43.23 . . - 90 23 GLU H H 8.60 . 1 - 91 23 GLU N N 122.18 . 1 - 92 23 GLU CA C 54.92 . 1 - 93 23 GLU CB C 31.92 . . - 94 24 LEU H H 8.40 . 1 - 95 24 LEU N N 124.11 . 1 - 96 24 LEU CA C 52.21 . 1 - 97 24 LEU CB C 42.94 . . - 98 24 LEU CG C 32.56 . . - 99 25 LYS H H 8.86 . 1 - 100 25 LYS N N 124.70 . 1 - 101 25 LYS CA C 53.64 . 1 - 102 25 LYS CB C 27.82 . . - 103 25 LYS CG C 22.69 . . - 104 25 LYS CE C 40.88 . . - 105 26 ALA H H 8.15 . 1 - 106 26 ALA N N 128.15 . 1 - 107 26 ALA CA C 54.10 . 1 - 108 26 ALA CB C 18.93 . . - 109 27 ASP H H 9.09 . 1 - 110 27 ASP N N 113.65 . 1 - 111 27 ASP CA C 55.22 . 1 - 112 27 ASP CB C 38.55 . . - 113 28 VAL H H 7.56 . 1 - 114 28 VAL N N 119.32 . 1 - 115 28 VAL CA C 63.83 . 1 - 116 28 VAL CB C 35.36 . . - 117 28 VAL CG1 C 21.30 . . - 118 29 VAL H H 8.24 . 1 - 119 29 VAL N N 113.23 . 1 - 120 29 VAL CA C 57.56 . 1 - 121 29 VAL CB C 31.62 . . - 122 31 LYS H H 10.74 . 1 - 123 31 LYS N N 122.12 . 1 - 124 31 LYS CA C 60.16 . 1 - 125 31 LYS CB C 31.70 . . - 126 31 LYS CG C 25.32 . . - 127 31 LYS CD C 28.52 . . - 128 31 LYS CE C 41.22 . . - 129 32 THR H H 10.32 . 1 - 130 32 THR N N 124.19 . 1 - 131 32 THR CA C 67.67 . 1 - 132 32 THR CB C 68.81 . . - 133 32 THR CG2 C 21.36 . . - 134 33 ALA H H 9.24 . 1 - 135 33 ALA N N 125.12 . 1 - 136 33 ALA CA C 55.94 . 1 - 137 33 ALA CB C 18.67 . . - 138 34 GLU H H 8.03 . 1 - 139 34 GLU N N 117.09 . 1 - 140 34 GLU CA C 58.13 . 1 - 141 34 GLU CB C 28.30 . . - 142 34 GLU CG C 33.01 . . - 143 35 ASN H H 7.10 . 1 - 144 35 ASN N N 114.52 . 1 - 145 35 ASN CA C 56.68 . 1 - 146 35 ASN CB C 39.64 . . - 147 36 PHE H H 7.05 . 1 - 148 36 PHE N N 116.82 . 1 - 149 36 PHE CA C 61.98 . 1 - 150 36 PHE CB C 40.41 . . - 151 37 ARG H H 8.87 . 1 - 152 37 ARG N N 118.79 . 1 - 153 37 ARG CA C 45.46 . 1 - 154 37 ARG CB C 30.21 . . - 155 37 ARG CG C 23.67 . . - 156 37 ARG CD C 40.66 . . - 157 38 ALA H H 8.41 . 1 - 158 38 ALA N N 117.71 . 1 - 159 38 ALA CA C 54.30 . 1 - 160 38 ALA CB C 18.26 . . - 161 39 LEU H H 7.91 . 1 - 162 39 LEU N N 121.67 . 1 - 163 39 LEU CA C 57.23 . 1 - 164 39 LEU CB C 40.97 . . - 165 39 LEU CD1 C 23.64 . . - 166 39 LEU CD2 C 25.95 . . - 167 40 CYS H H 7.88 . 1 - 168 40 CYS N N 119.58 . 1 - 169 40 CYS CA C 63.72 . 1 - 170 40 CYS CB C 27.00 . . - 171 41 THR H H 8.00 . 1 - 172 41 THR N N 106.66 . 1 - 173 41 THR CA C 63.38 . 1 - 174 41 THR CB C 69.19 . . - 175 41 THR CG2 C 21.78 . . - 176 42 GLY H H 7.77 . 1 - 177 42 GLY N N 107.81 . 1 - 178 42 GLY CA C 45.68 . 1 - 179 43 GLU H H 7.99 . 1 - 180 43 GLU N N 118.14 . 1 - 181 43 GLU CA C 58.59 . 1 - 182 43 GLU CB C 30.21 . . - 183 43 GLU CG C 34.75 . . - 184 44 LYS H H 9.11 . 1 - 185 44 LYS N N 118.23 . 1 - 186 44 LYS CA C 54.34 . 1 - 187 44 LYS CB C 30.37 . . - 188 44 LYS CG C 24.25 . . - 189 44 LYS CD C 26.84 . . - 190 44 LYS CE C 41.73 . . - 191 45 GLY H H 7.94 . 1 - 192 45 GLY N N 105.21 . 1 - 193 45 GLY CA C 44.73 . 1 - 194 46 PHE H H 6.40 . 1 - 195 46 PHE N N 113.33 . 1 - 196 46 PHE CA C 54.17 . 1 - 197 46 PHE CB C 39.65 . . - 198 47 GLY H H 7.68 . 1 - 199 47 GLY N N 104.14 . 1 - 200 47 GLY CA C 45.78 . 1 - 201 48 TYR H H 6.87 . 1 - 202 48 TYR N N 112.80 . 1 - 203 48 TYR CA C 57.74 . 1 - 204 48 TYR CB C 38.90 . . - 205 49 LYS H H 8.46 . 1 - 206 49 LYS N N 124.14 . 1 - 207 49 LYS CA C 61.06 . 1 - 208 49 LYS CB C 46.40 . . - 209 49 LYS CG C 24.76 . . - 210 49 LYS CD C 29.50 . . - 211 49 LYS CE C 41.56 . . - 212 50 GLY H H 9.62 . 1 - 213 50 GLY N N 117.28 . 1 - 214 50 GLY CA C 45.56 . 1 - 215 51 SER H H 8.55 . 1 - 216 51 SER N N 115.85 . 1 - 217 51 SER CA C 58.53 . 1 - 218 51 SER CB C 64.84 . . - 219 52 THR H H 9.54 . 1 - 220 52 THR N N 106.88 . 1 - 221 52 THR CA C 61.43 . 1 - 222 52 THR CB C 73.51 . . - 223 52 THR CG2 C 21.63 . . - 224 53 PHE H H 8.49 . 1 - 225 53 PHE N N 120.54 . 1 - 226 53 PHE CA C 57.27 . 1 - 227 53 PHE CB C 38.85 . . - 228 54 HIS H H 7.42 . 1 - 229 54 HIS N N 119.36 . 1 - 230 54 HIS CA C 57.00 . 1 - 231 54 HIS CB C 31.58 . . - 232 55 ARG H H 6.78 . 1 - 233 55 ARG N N 123.34 . 1 - 234 55 ARG CA C 54.90 . 1 - 235 55 ARG CB C 32.57 . . - 236 55 ARG CG C 27.48 . . - 237 55 ARG CD C 42.82 . . - 238 56 VAL H H 9.36 . 1 - 239 56 VAL N N 128.35 . 1 - 240 56 VAL CA C 61.99 . 1 - 241 56 VAL CB C 35.20 . . - 242 56 VAL CG1 C 21.44 . . - 243 57 ILE H H 8.53 . 1 - 244 57 ILE N N 127.29 . 1 - 245 57 ILE CA C 57.39 . 1 - 246 57 ILE CB C 40.95 . . - 247 59 ALA H H 9.63 . 1 - 248 59 ALA N N 122.39 . 1 - 249 59 ALA CA C 52.98 . 1 - 250 59 ALA CB C 17.19 . . - 251 60 PHE H H 7.46 . 1 - 252 60 PHE N N 112.50 . 1 - 253 60 PHE CA C 57.60 . 1 - 254 60 PHE CB C 38.22 . . - 255 61 MET H H 8.08 . 1 - 256 61 MET N N 111.69 . 1 - 257 61 MET CA C 54.79 . 1 - 258 61 MET CB C 35.32 . . - 259 61 MET CG C 27.77 . . - 260 62 CYS H H 8.43 . 1 - 261 62 CYS N N 114.96 . 1 - 262 62 CYS CA C 56.77 . 1 - 263 62 CYS CB C 30.17 . . - 264 63 GLN H H 9.41 . 1 - 265 63 GLN N N 127.40 . 1 - 266 63 GLN CA C 54.92 . 1 - 267 63 GLN CB C 30.87 . . - 268 63 GLN CG C 32.94 . . - 269 64 ALA H H 8.00 . 1 - 270 64 ALA N N 125.64 . 1 - 271 64 ALA CA C 50.34 . 1 - 272 64 ALA CB C 22.63 . . - 273 65 GLY H H 8.33 . 1 - 274 65 GLY N N 103.43 . 1 - 275 65 GLY CA C 47.07 . 1 - 276 66 ASP H H 10.04 . 1 - 277 66 ASP N N 124.02 . 1 - 278 66 ASP CA C 51.56 . 1 - 279 66 ASP CB C 38.76 . . - 280 67 PHE H H 6.63 . 1 - 281 67 PHE N N 115.38 . 1 - 282 67 PHE CA C 56.23 . 1 - 283 67 PHE CB C 39.11 . . - 284 68 THR H H 7.33 . 1 - 285 68 THR N N 109.40 . 1 - 286 68 THR CA C 62.01 . 1 - 287 68 THR CB C 68.77 . . - 288 68 THR CG2 C 21.34 . . - 289 69 ASN H H 8.65 . 1 - 290 69 ASN N N 120.10 . 1 - 291 69 ASN CA C 52.82 . 1 - 292 69 ASN CB C 39.40 . . - 293 71 ASN H H 7.60 . 1 - 294 71 ASN N N 112.18 . 1 - 295 71 ASN CA C 52.69 . 1 - 296 71 ASN CB C 38.96 . . - 297 72 GLY H H 9.68 . 1 - 298 72 GLY N N 110.18 . 1 - 299 72 GLY CA C 45.23 . 1 - 300 73 THR H H 7.99 . 1 - 301 73 THR N N 112.03 . 1 - 302 73 THR CA C 62.69 . 1 - 303 73 THR CB C 70.96 . . - 304 73 THR CG2 C 20.33 . . - 305 74 GLY H H 8.59 . 1 - 306 74 GLY N N 112.88 . 1 - 307 74 GLY CA C 45.59 . 1 - 308 75 GLY H H 8.05 . 1 - 309 75 GLY N N 108.92 . 1 - 310 75 GLY CA C 43.28 . 1 - 311 76 LYS H H 7.02 . 1 - 312 76 LYS N N 115.33 . 1 - 313 76 LYS CA C 56.01 . 1 - 314 76 LYS CB C 34.63 . . - 315 76 LYS CG C 22.77 . . - 316 76 LYS CD C 28.92 . . - 317 76 LYS CE C 40.54 . . - 318 77 SER H H 7.78 . 1 - 319 77 SER N N 114.06 . 1 - 320 77 SER CA C 56.83 . 1 - 321 77 SER CB C 69.73 . . - 322 78 ILE H H 8.62 . 1 - 323 78 ILE N N 111.29 . 1 - 324 78 ILE CA C 63.77 . 1 - 325 78 ILE CB C 37.39 . . - 326 78 ILE CG2 C 16.68 . . - 327 78 ILE CD1 C 13.44 . . - 328 79 TYR H H 8.06 . 1 - 329 79 TYR N N 120.17 . 1 - 330 79 TYR CA C 56.29 . 1 - 331 79 TYR CB C 38.93 . . - 332 80 GLY H H 7.15 . 1 - 333 80 GLY N N 106.16 . 1 - 334 80 GLY CA C 44.03 . 1 - 335 82 ARG H H 7.87 . 1 - 336 82 ARG N N 115.20 . 1 - 337 82 ARG CA C 53.69 . 1 - 338 82 ARG CB C 34.30 . . - 339 83 PHE H H 9.12 . 1 - 340 83 PHE N N 117.59 . 1 - 341 83 PHE CA C 55.01 . 1 - 342 83 PHE CB C 39.48 . . - 343 85 ASP H H 8.75 . 1 - 344 85 ASP N N 119.38 . 1 - 345 85 ASP CA C 54.85 . 1 - 346 85 ASP CB C 40.96 . . - 347 86 GLU H H 9.30 . 1 - 348 86 GLU N N 131.54 . 1 - 349 86 GLU CA C 60.39 . 1 - 350 86 GLU CB C 31.64 . . - 351 86 GLU CG C 34.42 . . - 352 87 ASN H H 7.02 . 1 - 353 87 ASN N N 106.59 . 1 - 354 87 ASN CA C 52.98 . 1 - 355 87 ASN CB C 39.65 . . - 356 88 PHE H H 8.30 . 1 - 357 88 PHE N N 112.78 . 1 - 358 88 PHE CA C 56.01 . 1 - 359 88 PHE CB C 38.45 . . - 360 89 THR H H 8.53 . 1 - 361 89 THR N N 117.68 . 1 - 362 89 THR CA C 66.96 . 1 - 363 89 THR CB C 68.97 . . - 364 89 THR CG2 C 21.39 . . - 365 90 LEU H H 8.12 . 1 - 366 90 LEU N N 118.46 . 1 - 367 90 LEU CA C 54.53 . 1 - 368 90 LEU CB C 40.88 . . - 369 90 LEU CD1 C 21.43 . . - 370 90 LEU CD2 C 25.13 . . - 371 91 LYS H H 8.27 . 1 - 372 91 LYS N N 118.16 . 1 - 373 91 LYS CA C 54.19 . 1 - 374 91 LYS CB C 34.45 . . - 375 91 LYS CG C 24.83 . . - 376 91 LYS CD C 27.63 . . - 377 91 LYS CE C 42.07 . . - 378 92 HIS H H 10.87 . 1 - 379 92 HIS N N 123.07 . 1 - 380 92 HIS CA C 56.94 . 1 - 381 92 HIS CB C 26.01 . . - 382 93 VAL H H 7.02 . 1 - 383 93 VAL N N 113.51 . 1 - 384 93 VAL CA C 63.44 . 1 - 385 93 VAL CB C 32.84 . . - 386 93 VAL CG1 C 17.16 . . - 387 93 VAL CG2 C 21.55 . . - 388 94 GLY H H 7.30 . 1 - 389 94 GLY N N 105.23 . 1 - 390 94 GLY CA C 45.63 . 1 - 391 96 GLY H H 9.01 . 1 - 392 96 GLY N N 109.39 . 1 - 393 96 GLY CA C 45.03 . 1 - 394 97 VAL H H 6.65 . 1 - 395 97 VAL N N 119.19 . 1 - 396 97 VAL CA C 64.59 . 1 - 397 97 VAL CB C 33.67 . . - 398 97 VAL CG1 C 23.71 . . - 399 98 LEU H H 7.36 . 1 - 400 98 LEU N N 129.34 . 1 - 401 98 LEU CA C 53.29 . 1 - 402 98 LEU CB C 44.10 . . - 403 98 LEU CD1 C 23.40 . . - 404 98 LEU CD2 C 26.58 . . - 405 99 SER H H 8.26 . 1 - 406 99 SER N N 120.56 . 1 - 407 99 SER CA C 55.38 . 1 - 408 99 SER CB C 64.83 . . - 409 100 MET H H 8.55 . 1 - 410 100 MET N N 122.94 . 1 - 411 100 MET CA C 53.62 . 1 - 412 100 MET CB C 31.12 . . - 413 103 ALA H H 8.84 . 1 - 414 103 ALA N N 122.87 . 1 - 415 103 ALA CA C 50.40 . 1 - 416 103 ALA CB C 19.34 . . - 417 104 GLY H H 8.16 . 1 - 418 104 GLY N N 108.91 . 1 - 419 104 GLY CA C 43.51 . 1 - 420 106 ASN H H 8.96 . 1 - 421 106 ASN N N 118.38 . 1 - 422 106 ASN CA C 54.44 . 1 - 423 106 ASN CB C 37.08 . . - 424 107 THR H H 10.33 . 1 - 425 107 THR N N 110.11 . 1 - 426 107 THR CA C 60.09 . 1 - 427 107 THR CB C 68.97 . . - 428 107 THR CG2 C 20.47 . . - 429 108 ASN H H 7.11 . 1 - 430 108 ASN N N 119.69 . 1 - 431 108 ASN CA C 55.76 . 1 - 432 108 ASN CB C 39.74 . . - 433 109 GLY H H 9.18 . 1 - 434 109 GLY N N 110.55 . 1 - 435 109 GLY CA C 46.00 . 1 - 436 110 SER H H 8.87 . 1 - 437 110 SER N N 116.79 . 1 - 438 110 SER CA C 57.66 . 1 - 439 110 SER CB C 66.12 . . - 440 111 GLN H H 8.50 . 1 - 441 111 GLN N N 124.43 . 1 - 442 111 GLN CA C 57.84 . 1 - 443 111 GLN CB C 32.19 . . - 444 111 GLN CG C 35.12 . . - 445 112 PHE H H 8.80 . 1 - 446 112 PHE N N 118.49 . 1 - 447 112 PHE CA C 55.35 . 1 - 448 112 PHE CB C 43.08 . . - 449 113 PHE H H 9.73 . 1 - 450 113 PHE N N 114.76 . 1 - 451 113 PHE CA C 55.01 . 1 - 452 113 PHE CB C 43.83 . . - 453 114 ILE H H 8.77 . 1 - 454 114 ILE N N 117.01 . 1 - 455 114 ILE CA C 59.31 . 1 - 456 114 ILE CB C 40.91 . . - 457 114 ILE CG2 C 17.34 . . - 458 114 ILE CD1 C 13.39 . . - 459 115 CYS H H 9.08 . 1 - 460 115 CYS N N 125.15 . 1 - 461 115 CYS CA C 60.54 . 1 - 462 115 CYS CB C 29.23 . . - 463 116 THR H H 8.85 . 1 - 464 116 THR N N 113.19 . 1 - 465 116 THR CA C 61.17 . 1 - 466 116 THR CB C 67.62 . . - 467 116 THR CG2 C 22.68 . . - 468 117 ILE H H 7.61 . 1 - 469 117 ILE N N 117.72 . 1 - 470 117 ILE CA C 59.75 . 1 - 471 117 ILE CB C 51.96 . . - 472 117 ILE CG2 C 16.84 . . - 473 117 ILE CD1 C 14.53 . . - 474 118 LYS H H 8.27 . 1 - 475 118 LYS N N 120.52 . 1 - 476 118 LYS CA C 57.51 . 1 - 477 118 LYS CB C 33.08 . . - 478 118 LYS CG C 23.81 . . - 479 118 LYS CD C 29.26 . . - 480 118 LYS CE C 41.27 . . - 481 119 THR H H 7.83 . 1 - 482 119 THR N N 120.89 . 1 - 483 119 THR CA C 57.10 . 1 - 484 119 THR CB C 67.95 . . - 485 119 THR CG2 C 19.96 . . - 486 120 ASP H H 8.42 . 1 - 487 120 ASP N N 121.25 . 1 - 488 120 ASP CA C 56.44 . 1 - 489 120 ASP CB C 39.68 . . - 490 121 TRP H H 7.38 . 1 - 491 121 TRP N N 118.01 . 1 - 492 121 TRP CA C 59.85 . 1 - 493 121 TRP CB C 27.00 . . - 494 122 LEU H H 7.12 . 1 - 495 122 LEU N N 119.53 . 1 - 496 122 LEU CA C 54.40 . 1 - 497 122 LEU CB C 38.97 . . - 498 122 LEU CD1 C 20.92 . . - 499 122 LEU CD2 C 24.66 . . - 500 123 ASP H H 7.56 . 1 - 501 123 ASP N N 122.40 . 1 - 502 123 ASP CA C 55.96 . 1 - 503 123 ASP CB C 39.38 . . - 504 124 GLY H H 9.51 . 1 - 505 124 GLY N N 111.06 . 1 - 506 124 GLY CA C 45.07 . 1 - 507 125 LYS H H 7.87 . 1 - 508 125 LYS N N 115.18 . 1 - 509 125 LYS CA C 56.41 . 1 - 510 125 LYS CB C 35.39 . . - 511 125 LYS CG C 24.63 . . - 512 125 LYS CD C 28.67 . . - 513 125 LYS CE C 41.77 . . - 514 126 HIS H H 7.52 . 1 - 515 126 HIS N N 118.80 . 1 - 516 126 HIS CA C 55.07 . 1 - 517 126 HIS CB C 31.85 . . - 518 127 VAL H H 8.56 . 1 - 519 127 VAL N N 124.21 . 1 - 520 127 VAL CA C 63.76 . 1 - 521 127 VAL CB C 33.43 . . - 522 127 VAL CG1 C 20.28 . . - 523 128 VAL H H 9.65 . 1 - 524 128 VAL N N 133.23 . 1 - 525 128 VAL CA C 62.91 . 1 - 526 128 VAL CB C 31.07 . . - 527 128 VAL CG1 C 16.81 . . - 528 129 PHE H H 8.23 . 1 - 529 129 PHE N N 117.28 . 1 - 530 129 PHE CA C 55.32 . 1 - 531 129 PHE CB C 42.08 . . - 532 130 GLY H H 7.29 . 1 - 533 130 GLY N N 107.01 . 1 - 534 130 GLY CA C 46.93 . 1 - 535 131 HIS H H 8.46 . 1 - 536 131 HIS N N 118.46 . 1 - 537 131 HIS CA C 55.50 . 1 - 538 131 HIS CB C 34.62 . . - 539 132 VAL H H 8.69 . 1 - 540 132 VAL N N 122.33 . 1 - 541 132 VAL CA C 64.20 . 1 - 542 132 VAL CB C 32.37 . . - 543 132 VAL CG1 C 21.54 . . - 544 133 LYS H H 9.60 . 1 - 545 133 LYS N N 131.67 . 1 - 546 133 LYS CA C 56.52 . 1 - 547 133 LYS CB C 35.14 . . - 548 133 LYS CG C 24.31 . . - 549 133 LYS CD C 28.44 . . - 550 133 LYS CE C 41.39 . . - 551 134 GLU H H 7.91 . 1 - 552 134 GLU N N 115.31 . 1 - 553 134 GLU CA C 44.44 . 1 - 554 134 GLU CB C 33.74 . . - 555 134 GLU CG C 35.38 . . - 556 135 GLY H H 8.86 . 1 - 557 135 GLY N N 108.67 . 1 - 558 135 GLY CA C 46.30 . 1 - 559 136 MET H H 9.02 . 1 - 560 136 MET N N 122.13 . 1 - 561 136 MET CA C 56.78 . 1 - 562 136 MET CB C 29.81 . . - 563 136 MET CG C 32.48 . . - 564 137 ASP H H 9.16 . 1 - 565 137 ASP N N 116.36 . 1 - 566 137 ASP CA C 56.78 . 1 - 567 137 ASP CB C 38.96 . . - 568 138 VAL H H 7.47 . 1 - 569 138 VAL N N 123.61 . 1 - 570 138 VAL CA C 66.11 . 1 - 571 138 VAL CB C 30.24 . . - 572 139 VAL H H 7.55 . 1 - 573 139 VAL N N 120.51 . 1 - 574 139 VAL CA C 67.01 . 1 - 575 139 VAL CB C 30.89 . . - 576 139 VAL CG1 C 23.11 . . - 577 139 VAL CG2 C 21.20 . . - 578 140 LYS H H 8.15 . 1 - 579 140 LYS N N 116.88 . 1 - 580 140 LYS CA C 57.94 . 1 - 581 140 LYS CB C 30.60 . . - 582 140 LYS CG C 23.61 . . - 583 140 LYS CD C 26.16 . . - 584 140 LYS CE C 40.69 . . - 585 141 LYS H H 7.55 . 1 - 586 141 LYS N N 120.53 . 1 - 587 141 LYS CA C 59.53 . 1 - 588 141 LYS CB C 32.64 . . - 589 141 LYS CG C 24.85 . . - 590 141 LYS CD C 29.46 . . - 591 141 LYS CE C 41.66 . . - 592 142 ILE H H 8.14 . 1 - 593 142 ILE N N 120.53 . 1 - 594 142 ILE CA C 67.04 . 1 - 595 142 ILE CB C 38.07 . . - 596 143 GLU H H 8.21 . 1 - 597 143 GLU N N 117.24 . 1 - 598 143 GLU CA C 58.83 . 1 - 599 143 GLU CB C 30.66 . . - 600 143 GLU CG C 36.02 . . - 601 144 SER H H 7.34 . 1 - 602 144 SER N N 113.11 . 1 - 603 144 SER CA C 61.01 . 1 - 604 144 SER CB C 62.90 . . - 605 145 PHE H H 7.72 . 1 - 606 145 PHE N N 119.29 . 1 - 607 145 PHE CA C 57.64 . 1 - 608 145 PHE CB C 39.32 . . - 609 146 GLY H H 7.82 . 1 - 610 146 GLY N N 104.89 . 1 - 611 146 GLY CA C 44.37 . 1 - 612 147 SER H H 8.24 . 1 - 613 147 SER N N 109.64 . 1 - 614 147 SER CA C 58.02 . 1 - 615 147 SER CB C 66.27 . . - 616 150 GLY H H 8.09 . 1 - 617 150 GLY N N 112.94 . 1 - 618 150 GLY CA C 44.53 . 1 - 619 151 LYS H H 7.29 . 1 - 620 151 LYS N N 119.14 . 1 - 621 151 LYS CA C 56.74 . 1 - 622 151 LYS CB C 32.80 . . - 623 151 LYS CG C 24.08 . . - 624 151 LYS CD C 28.53 . . - 625 151 LYS CE C 41.68 . . - 626 152 THR H H 8.77 . 1 - 627 152 THR N N 116.20 . 1 - 628 152 THR CA C 59.86 . 1 - 629 152 THR CB C 71.33 . . - 630 152 THR CG2 C 21.59 . . - 631 153 SER H H 9.42 . 1 - 632 153 SER N N 116.16 . 1 - 633 153 SER CA C 59.02 . 1 - 634 153 SER CB C 63.62 . . - 635 154 LYS H H 7.36 . 1 - 636 154 LYS N N 117.96 . 1 - 637 154 LYS CA C 54.42 . 1 - 638 154 LYS CB C 38.22 . . - 639 154 LYS CG C 25.04 . . - 640 154 LYS CD C 28.69 . . - 641 154 LYS CE C 41.77 . . - 642 155 LYS H H 8.87 . 1 - 643 155 LYS N N 123.10 . 1 - 644 155 LYS CA C 56.92 . 1 - 645 155 LYS CB C 32.07 . . - 646 155 LYS CG C 24.20 . . - 647 155 LYS CD C 28.62 . . - 648 155 LYS CE C 41.17 . . - 649 156 ILE H H 9.30 . 1 - 650 156 ILE N N 131.89 . 1 - 651 156 ILE CA C 59.52 . 1 - 652 156 ILE CB C 36.97 . . - 653 156 ILE CG2 C 18.86 . . - 654 156 ILE CD1 C 12.84 . . - 655 157 VAL H H 8.89 . 1 - 656 157 VAL N N 127.27 . 1 - 657 157 VAL CA C 61.06 . 1 - 658 157 VAL CB C 36.27 . . - 659 157 VAL CG1 C 19.79 . . - 660 157 VAL CG2 C 21.72 . . - 661 158 ILE H H 9.11 . 1 - 662 158 ILE N N 126.19 . 1 - 663 158 ILE CA C 60.93 . 1 - 664 158 ILE CB C 37.18 . . - 665 158 ILE CG2 C 18.53 . . - 666 158 ILE CD1 C 12.69 . . - 667 159 THR H H 8.83 . 1 - 668 159 THR N N 123.25 . 1 - 669 159 THR CA C 64.21 . 1 - 670 159 THR CB C 68.19 . . - 671 159 THR CG2 C 21.61 . . - 672 160 ASP H H 8.11 . 1 - 673 160 ASP N N 116.10 . 1 - 674 160 ASP CA C 53.67 . 1 - 675 160 ASP CB C 44.56 . . - 676 161 CYS H H 8.30 . 1 - 677 161 CYS N N 120.26 . 1 - 678 161 CYS CA C 55.32 . 1 - 679 161 CYS CB C 30.70 . . - 680 162 GLY H H 6.59 . 1 - 681 162 GLY N N 101.17 . 1 - 682 162 GLY CA C 45.55 . 1 - 683 163 GLN H H 9.11 . 1 - 684 163 GLN N N 120.45 . 1 - 685 163 GLN CA C 54.77 . 1 - 686 163 GLN CB C 30.77 . . - 687 163 GLN CG C 32.41 . . - 688 164 LEU H H 9.09 . 1 - 689 164 LEU N N 126.82 . 1 - 690 164 LEU CA C 55.64 . 1 - 691 164 LEU CB C 43.47 . . - 692 164 LEU CD1 C 22.69 . . - 693 164 LEU CD2 C 25.86 . . - 694 165 SER H H 8.12 . 1 - 695 165 SER N N 120.04 . 1 - 696 165 SER CA C 60.00 . 1 - 697 165 SER CB C 64.33 . . - -stop_ - -save_ - diff --git a/train_model/shifts/bmr6181.str.corr b/train_model/shifts/bmr6181.str.corr deleted file mode 100644 index 5f76301..0000000 --- a/train_model/shifts/bmr6181.str.corr +++ /dev/null @@ -1,1475 +0,0 @@ -data_6181 - -#Corrected using PDB structure: 1SKOB -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 34 Y HA 4.72 5.46 -# 35 S HA 5.24 4.23 -# 37 Y HA 4.32 5.12 -# 42 A HA 4.77 3.58 -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 5 K CB 32.76 38.01 -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -# 95 A N 107.26 126.56 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.03 -0.10 0.40 N/A -0.12 0.03 -# -#bmr6181.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr6181.str file): -#HA CA CB CO N HN -#N/A +0.15 +0.15 N/A -0.12 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 +/-0.15 +/-0.16 N/A +/-0.40 +/-0.06 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.813 0.969 0.996 N/A 0.753 0.625 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.163 0.801 0.795 N/A 2.046 0.312 -# -#*Note: CA and CB offsets differences were greater than 0.5ppm, -# Please check for possible misassignment or deuterate effects - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Resonance Assignments for the Endosomal Adaptor Protein P14 -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Qian Chengmin . . - 2 Zeng Lei . . - 3 Farooq Amjad . . - 4 Zhou Ming-Ming . . - - stop_ - - _BMRB_accession_number 6181 - _BMRB_flat_file_name bmr6181.str - _Entry_type new - _Submission_date 2004-04-06 - _Accession_date 2004-04-19 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 515 - '15N chemical shifts' 116 - '13C chemical shifts' 347 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_citation_1 - _Saveframe_category entry_citation - - _Citation_title -; -Letter to the Editor: Resonance Assignments for the Endosomal Adaptor Protein P14 -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code . - _PubMed_ID . - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Qian Chengmin . . - 2 Zeng Lei . . - 3 Farooq Amjad . . - 4 Zhou Ming-Ming . . - - stop_ - - _Journal_abbreviation "J. Biomol. NMR" - _Journal_volume 30 - _Journal_issue 3 - _Page_first 367 - _Page_last 368 - _Year 2004 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_P14 - _Saveframe_category molecular_system - - _Mol_system_name "endosomal adaptor protein P14" - _Abbreviation_common P14 - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - "endosomal adaptor protein P14" $P14 - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'not reported' - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_P14 - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common P14 - _Name_variant . - _Abbreviation_common P14 - _Mol_thiol_state 'not reported' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 125 - _Mol_residue_sequence -; -MLRPKALTQVLSQANTGGVQ -STLLLNNEGSLLAYSGYGDT -DARVTAAIASNIWAAYDRNG -NQAFNEDSLKFILMDCMEGR -VAITRVANLLLCMYAKETVG -FGMLKAKAQALVQYLEEPLT -QVAAS -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 LEU 3 ARG 4 PRO 5 LYS - 6 ALA 7 LEU 8 THR 9 GLN 10 VAL - 11 LEU 12 SER 13 GLN 14 ALA 15 ASN - 16 THR 17 GLY 18 GLY 19 VAL 20 GLN - 21 SER 22 THR 23 LEU 24 LEU 25 LEU - 26 ASN 27 ASN 28 GLU 29 GLY 30 SER - 31 LEU 32 LEU 33 ALA 34 TYR 35 SER - 36 GLY 37 TYR 38 GLY 39 ASP 40 THR - 41 ASP 42 ALA 43 ARG 44 VAL 45 THR - 46 ALA 47 ALA 48 ILE 49 ALA 50 SER - 51 ASN 52 ILE 53 TRP 54 ALA 55 ALA - 56 TYR 57 ASP 58 ARG 59 ASN 60 GLY - 61 ASN 62 GLN 63 ALA 64 PHE 65 ASN - 66 GLU 67 ASP 68 SER 69 LEU 70 LYS - 71 PHE 72 ILE 73 LEU 74 MET 75 ASP - 76 CYS 77 MET 78 GLU 79 GLY 80 ARG - 81 VAL 82 ALA 83 ILE 84 THR 85 ARG - 86 VAL 87 ALA 88 ASN 89 LEU 90 LEU - 91 LEU 92 CYS 93 MET 94 TYR 95 ALA - 96 LYS 97 GLU 98 THR 99 VAL 100 GLY - 101 PHE 102 GLY 103 MET 104 LEU 105 LYS - 106 ALA 107 LYS 108 ALA 109 GLN 110 ALA - 111 LEU 112 VAL 113 GLN 114 TYR 115 LEU - 116 GLU 117 GLU 118 PRO 119 LEU 120 THR - 121 GLN 122 VAL 123 ALA 124 ALA 125 SER - - stop_ - - _Sequence_homology_query_date 2005-09-22 - _Sequence_homology_query_revised_last_date 2005-09-08 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1VET "B Chain B, Crystal Structure Of P14MP1 AT 1.9A RESOLUTION" 100.00 125 100 100 3e-64 - PDB 1SKO "B Chain B, Mp1-P14 Complex" 96.15 130 100 100 3e-63 - PDB 1SZV "A Chain A, Structure Of The Adaptor ProteinP14 Reveals A Profilin- Like Fold With Novel Function" 96.15 130 100 100 3e-64 - DBJ BAB31506.1 "unnamed protein product [Mus musculus]" 100.00 125 100 100 3e-64 - EMBL CAB97177.1 "late endosomal/lysosomal MP1 interactingprotein [Mus musculus]" 100.00 125 100 100 3e-64 - EMBL CAH72635.1 "mitogen-activated protein-bindingprotein-interacting protein (MAPBPIP) [Homo sapiens]" 100.00 125 99 100 7e-64 - EMBL CAH72637.1 "mitogen-activated protein-bindingprotein-interacting protein (MAPBPIP) [Homo sapiens]" 83.33 150 99 100 1e-54 - GenBank AAH31816.1 "Mitogen-activated protein-bindingprotein-interacting protein [Mus musculus]" 100.00 125 100 100 3e-64 - GenBank AAD20965.1 "HSPC003 [Homo sapiens]" 100.00 125 99 100 7e-64 - GenBank AAH24190.1 "MAPBPIP protein [Homo sapiens]" 100.00 125 99 100 7e-64 - REF NP_112538.1 "mitogen-activated protein-bindingprotein-interacting protein [Mus musculus]" 100.00 125 100 100 3e-64 - REF XP_215630.1 "PREDICTED: similar to Lateendosomal/lysosomal Mp1 interacting protein (p14)[Rattus norvegicus]" 100.00 125 100 100 3e-64 - REF NP_054736.1 "mitogen-activated protein-bindingprotein-interacting protein [Homo sapiens]" 100.00 125 99 100 7e-64 - REF XP_537247.1 "PREDICTED: similar to Lateendosomal/lysosomal Mp1 interacting protein (p14) [Canisfamiliaris]" 100.00 125 99 100 7e-64 - SWISS-PROT Q9JHS3 "LM1P_MOUSE Late endosomal/lysosomal Mp1interacting protein (p14)" 100.00 125 100 100 3e-64 - SWISS-PROT Q9Y2Q5 "LM1P_HUMAN Late endosomal/lysosomal Mp1interacting protein (p14)" 100.00 125 99 100 7e-64 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $P14 Mouse 10090 Eukaryota Metazoa Mus musculus - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $P14 'recombinant technology' . . . . . - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $P14 ? mM . - NaPi 50 mM . - NaCl 250 mM . - - stop_ - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer - _Saveframe_category NMR_spectrometer - - _Manufacturer ? - _Model ? - _Field_strength ? - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -? -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_Ex-cond_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 6.5 0.1 n/a - temperature 298 1 K - 'ionic strength' 0.30 . M - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - H2O H 1 "protons" ppm 4.79 internal direct . . . 1.0 - DSS N 15 "methyl protons" ppm 0.0 external indirect . . . 0.101329118 - DSS C 13 "methyl protons" ppm 0.0 external indirect . . . 0.251449530 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique (geminal atoms and geminal methyl # -# groups with identical chemical shifts # -# are assumed to be assigned to # -# stereospecific atoms) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. Tyr HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons or Trp HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $Ex-cond_1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name "endosomal adaptor protein P14" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 MET HA H 4.53 0.03 1 - 2 1 MET HB2 H 2.08 0.03 1 - 3 1 MET HG2 H 2.64 0.03 1 - 4 1 MET HG3 H 2.55 0.03 1 - 5 1 MET HE H 2.09 0.03 1 - 6 1 MET CA C 55.83 0.30 1 - 7 1 MET CB C 32.91 0.30 1 - 8 1 MET CG C 32.17 0.30 1 - 9 1 MET CE C 17.17 0.30 1 - 10 1 MET N N 121.20 0.30 1 - 11 2 LEU H H 8.05 0.03 1 - 12 2 LEU HA H 4.45 0.03 1 - 13 2 LEU HB2 H 1.61 0.03 1 - 14 2 LEU CA C 54.78 0.30 1 - 15 2 LEU CB C 41.79 0.30 1 - 16 2 LEU N N 121.72 0.30 1 - 17 3 ARG H H 8.31 0.03 1 - 18 3 ARG HA H 4.67 0.03 1 - 19 3 ARG HB2 H 2.03 0.03 1 - 20 3 ARG HG2 H 1.75 0.03 1 - 21 3 ARG HD2 H 3.28 0.03 1 - 22 3 ARG CA C 54.35 0.30 1 - 23 3 ARG CB C 29.68 0.30 1 - 24 3 ARG CG C 27.36 0.30 1 - 25 3 ARG CD C 43.35 0.30 1 - 26 3 ARG N N 121.14 0.30 1 - 27 4 PRO HA H 4.29 0.03 1 - 28 4 PRO HB2 H 2.39 0.03 1 - 29 4 PRO HB3 H 2.05 0.03 1 - 30 4 PRO HG2 H 2.18 0.03 1 - 31 4 PRO HG3 H 2.07 0.03 1 - 32 4 PRO HD2 H 3.85 0.03 1 - 33 4 PRO CA C 65.52 0.30 1 - 34 4 PRO CB C 31.92 0.30 1 - 35 4 PRO CG C 27.85 0.30 1 - 36 4 PRO CD C 50.83 0.30 1 - 37 5 LYS H H 8.56 0.03 1 - 38 5 LYS HA H 4.19 0.03 1 - 39 5 LYS HB2 H 1.90 0.03 1 - 40 5 LYS HG2 H 1.58 0.03 1 - 41 5 LYS HG3 H 1.49 0.03 1 - 42 5 LYS HD2 H 1.73 0.03 1 - 43 5 LYS HE2 H 3.02 0.03 1 - 44 5 LYS CA C 58.80 0.30 1 - 45 5 LYS CB C 32.51 0.30 1 - 46 5 LYS CG C 25.45 0.30 1 - 47 5 LYS CD C 28.93 0.30 1 - 48 5 LYS CE C 42.12 0.30 1 - 49 5 LYS N N 119.21 0.30 1 - 50 6 ALA H H 7.77 0.03 1 - 51 6 ALA HA H 4.31 0.03 1 - 52 6 ALA HB H 1.55 0.03 1 - 53 6 ALA CA C 54.02 0.30 1 - 54 6 ALA CB C 18.73 0.30 1 - 55 6 ALA N N 122.30 0.30 1 - 56 7 LEU H H 8.15 0.03 1 - 57 7 LEU HA H 4.27 0.03 1 - 58 7 LEU HB2 H 1.89 0.03 1 - 59 7 LEU HB3 H 1.53 0.03 1 - 60 7 LEU HD1 H 0.88 0.03 1 - 61 7 LEU HD2 H 1.01 0.03 1 - 62 7 LEU CA C 57.55 0.30 1 - 63 7 LEU CB C 42.62 0.30 1 - 64 7 LEU CD1 C 25.59 0.30 1 - 65 7 LEU N N 119.02 0.30 1 - 66 8 THR H H 8.17 0.03 1 - 67 8 THR HA H 3.67 0.03 1 - 68 8 THR HB H 4.31 0.03 1 - 69 8 THR HG2 H 1.38 0.03 1 - 70 8 THR CA C 67.26 0.30 1 - 71 8 THR CB C 68.50 0.30 1 - 72 8 THR CG2 C 22.42 0.30 1 - 73 8 THR N N 113.04 0.30 1 - 74 9 GLN H H 7.68 0.03 1 - 75 9 GLN HA H 4.12 0.03 1 - 76 9 GLN HB2 H 2.17 0.03 1 - 77 9 GLN HG2 H 2.42 0.03 1 - 78 9 GLN CA C 58.88 0.30 1 - 79 9 GLN CB C 28.32 0.30 1 - 80 9 GLN CG C 34.15 0.30 1 - 81 9 GLN N N 119.88 0.30 1 - 82 10 VAL H H 7.53 0.03 1 - 83 10 VAL HA H 3.67 0.03 1 - 84 10 VAL HB H 2.13 0.03 1 - 85 10 VAL HG1 H 0.93 0.03 1 - 86 10 VAL HG2 H 0.76 0.03 1 - 87 10 VAL CA C 66.01 0.30 1 - 88 10 VAL CB C 31.92 0.30 1 - 89 10 VAL CG1 C 22.11 0.30 1 - 90 10 VAL CG2 C 21.58 0.30 1 - 91 10 VAL N N 120.18 0.30 1 - 92 11 LEU H H 7.98 0.03 1 - 93 11 LEU HA H 3.89 0.03 1 - 94 11 LEU HB2 H 1.80 0.03 1 - 95 11 LEU HB3 H 1.28 0.03 1 - 96 11 LEU HG H 1.93 0.03 1 - 97 11 LEU HD1 H 0.67 0.03 1 - 98 11 LEU HD2 H 0.63 0.03 1 - 99 11 LEU CA C 58.05 0.30 1 - 100 11 LEU CB C 40.38 0.30 1 - 101 11 LEU CG C 26.33 0.30 1 - 102 11 LEU CD1 C 22.20 0.30 1 - 103 11 LEU CD2 C 25.70 0.30 1 - 104 11 LEU N N 117.48 0.30 1 - 105 12 SER H H 7.86 0.03 1 - 106 12 SER HA H 4.17 0.03 1 - 107 12 SER HB2 H 4.06 0.03 1 - 108 12 SER CA C 60.87 0.30 1 - 109 12 SER CB C 63.53 0.30 1 - 110 12 SER N N 109.76 0.30 1 - 111 13 GLN H H 7.36 0.03 1 - 112 13 GLN HA H 4.07 0.03 1 - 113 13 GLN HB2 H 2.15 0.03 1 - 114 13 GLN HG2 H 2.50 0.03 1 - 115 13 GLN CA C 57.20 0.30 1 - 116 13 GLN CB C 28.68 0.30 1 - 117 13 GLN CG C 34.16 0.30 1 - 118 13 GLN N N 118.83 0.30 1 - 119 14 ALA H H 7.97 0.03 1 - 120 14 ALA HA H 4.27 0.03 1 - 121 14 ALA HB H 1.61 0.03 1 - 122 14 ALA CA C 53.07 0.30 1 - 123 14 ALA CB C 20.02 0.30 1 - 124 14 ALA N N 122.88 0.30 1 - 125 15 ASN H H 7.21 0.03 1 - 126 15 ASN HA H 4.76 0.03 1 - 127 15 ASN HB2 H 2.64 0.03 1 - 128 15 ASN HB3 H 2.81 0.03 1 - 129 15 ASN CA C 53.34 0.30 1 - 130 15 ASN CB C 36.15 0.30 1 - 131 15 ASN N N 118.25 0.30 1 - 132 16 THR H H 8.39 0.03 1 - 133 16 THR HA H 4.81 0.03 1 - 134 16 THR HB H 4.29 0.03 1 - 135 16 THR HG2 H 1.13 0.03 1 - 136 16 THR CA C 59.83 0.30 1 - 137 16 THR CB C 71.78 0.30 1 - 138 16 THR CG2 C 21.35 0.30 1 - 139 16 THR N N 113.04 0.30 1 - 140 17 GLY H H 8.90 0.03 1 - 141 17 GLY HA2 H 3.80 0.03 1 - 142 17 GLY CA C 46.63 0.30 1 - 143 17 GLY N N 108.41 0.30 1 - 144 18 GLY H H 8.56 0.03 1 - 145 18 GLY HA2 H 4.34 0.03 1 - 146 18 GLY HA3 H 3.46 0.03 1 - 147 18 GLY CA C 44.83 0.30 1 - 148 18 GLY N N 106.49 0.30 1 - 149 19 VAL H H 7.20 0.03 1 - 150 19 VAL HA H 3.82 0.03 1 - 151 19 VAL HB H 2.61 0.03 1 - 152 19 VAL HG2 H 1.03 0.03 1 - 153 19 VAL CA C 65.02 0.30 1 - 154 19 VAL CB C 31.67 0.30 1 - 155 19 VAL CG2 C 22.67 0.30 1 - 156 19 VAL N N 122.71 0.30 1 - 157 20 GLN H H 9.32 0.03 1 - 158 20 GLN HA H 3.75 0.03 1 - 159 20 GLN HB2 H 1.88 0.03 1 - 160 20 GLN CA C 56.22 0.30 1 - 161 20 GLN CB C 31.18 0.30 1 - 162 20 GLN N N 125.96 0.30 1 - 163 21 SER HA H 4.83 0.03 1 - 164 21 SER HB2 H 3.69 0.03 1 - 165 21 SER HB3 H 3.50 0.03 1 - 166 21 SER CA C 57.55 0.30 1 - 167 21 SER CB C 67.07 0.30 1 - 168 22 THR H H 8.21 0.03 1 - 169 22 THR HA H 5.10 0.03 1 - 170 22 THR HB H 3.65 0.03 1 - 171 22 THR HG2 H 1.07 0.03 1 - 172 22 THR CA C 63.42 0.30 1 - 173 22 THR CB C 70.49 0.30 1 - 174 22 THR CG2 C 22.96 0.30 1 - 175 22 THR N N 119.99 0.30 1 - 176 23 LEU H H 9.27 0.03 1 - 177 23 LEU HA H 5.08 0.03 1 - 178 23 LEU HB2 H 1.87 0.03 1 - 179 23 LEU HG H 1.93 0.03 1 - 180 23 LEU HD1 H 0.63 0.03 1 - 181 23 LEU CA C 54.56 0.30 1 - 182 23 LEU CB C 44.86 0.30 1 - 183 23 LEU CG C 26.33 0.30 1 - 184 23 LEU CD1 C 25.70 0.30 1 - 185 23 LEU N N 122.30 0.30 1 - 186 24 LEU H H 8.52 0.03 1 - 187 24 LEU HA H 5.66 0.03 1 - 188 24 LEU HB2 H 1.49 0.03 1 - 189 24 LEU HD1 H 0.90 0.03 1 - 190 24 LEU HD2 H 0.90 0.03 1 - 191 24 LEU CA C 53.07 0.30 1 - 192 24 LEU CB C 47.11 0.30 1 - 193 24 LEU CD1 C 25.25 0.30 1 - 194 24 LEU CD2 C 26.19 0.30 1 - 195 24 LEU N N 119.60 0.30 1 - 196 25 LEU H H 9.13 0.03 1 - 197 25 LEU HA H 5.49 0.03 1 - 198 25 LEU HB2 H 1.54 0.03 1 - 199 25 LEU HB3 H 1.76 0.03 1 - 200 25 LEU HD1 H 0.84 0.03 1 - 201 25 LEU HD2 H 1.05 0.03 1 - 202 25 LEU CA C 52.82 0.30 1 - 203 25 LEU CB C 46.10 0.30 1 - 204 25 LEU CD1 C 24.45 0.30 1 - 205 25 LEU CD2 C 26.75 0.30 1 - 206 25 LEU N N 123.84 0.30 1 - 207 26 ASN H H 8.12 0.03 1 - 208 26 ASN HA H 5.10 0.03 1 - 209 26 ASN HB2 H 2.77 0.03 1 - 210 26 ASN HB3 H 3.67 0.03 1 - 211 26 ASN CA C 50.62 0.30 1 - 212 26 ASN CB C 38.63 0.30 1 - 213 26 ASN N N 116.52 0.30 1 - 214 27 ASN H H 8.41 0.03 1 - 215 27 ASN HA H 4.54 0.03 1 - 216 27 ASN HB2 H 2.99 0.03 1 - 217 27 ASN HB3 H 2.87 0.03 1 - 218 27 ASN CA C 55.29 0.30 1 - 219 27 ASN CB C 38.14 0.30 1 - 220 27 ASN N N 113.04 0.30 1 - 221 28 GLU H H 7.41 0.03 1 - 222 28 GLU HA H 4.29 0.03 1 - 223 28 GLU HB2 H 2.08 0.03 1 - 224 28 GLU CA C 55.02 0.30 1 - 225 28 GLU CB C 29.67 0.30 1 - 226 28 GLU N N 115.74 0.30 1 - 227 29 GLY H H 7.38 0.03 1 - 228 29 GLY HA2 H 4.28 0.03 1 - 229 29 GLY CA C 44.46 0.30 1 - 230 29 GLY N N 109.37 0.30 1 - 231 30 SER H H 7.63 0.03 1 - 232 30 SER HA H 4.21 0.03 1 - 233 30 SER HB2 H 3.50 0.03 1 - 234 30 SER HB3 H 3.63 0.03 1 - 235 30 SER CA C 58.08 0.30 1 - 236 30 SER CB C 63.06 0.30 1 - 237 30 SER N N 115.74 0.30 1 - 238 31 LEU H H 8.51 0.03 1 - 239 31 LEU HA H 4.38 0.03 1 - 240 31 LEU HB2 H 1.88 0.03 1 - 241 31 LEU HB3 H 1.20 0.03 1 - 242 31 LEU HG H 1.39 0.03 1 - 243 31 LEU HD1 H 1.12 0.03 1 - 244 31 LEU HD2 H 0.84 0.03 1 - 245 31 LEU CA C 55.41 0.30 1 - 246 31 LEU CB C 42.87 0.30 1 - 247 31 LEU CG C 27.19 0.30 1 - 248 31 LEU CD1 C 25.45 0.30 1 - 249 31 LEU CD2 C 26.19 0.30 1 - 250 31 LEU N N 125.39 0.30 1 - 251 32 LEU H H 8.99 0.03 1 - 252 32 LEU HA H 4.52 0.03 1 - 253 32 LEU HB2 H 1.47 0.03 1 - 254 32 LEU HG H 1.66 0.03 1 - 255 32 LEU HD1 H 0.88 0.03 1 - 256 32 LEU HD2 H 0.79 0.03 1 - 257 32 LEU CA C 55.81 0.30 1 - 258 32 LEU CB C 43.62 0.30 1 - 259 32 LEU CG C 27.44 0.30 1 - 260 32 LEU CD1 C 26.44 0.30 1 - 261 32 LEU CD2 C 23.46 0.30 1 - 262 32 LEU N N 128.47 0.30 1 - 263 33 ALA H H 7.48 0.03 1 - 264 33 ALA HA H 4.59 0.03 1 - 265 33 ALA HB H 1.30 0.03 1 - 266 33 ALA CA C 52.16 0.30 1 - 267 33 ALA CB C 22.53 0.30 1 - 268 33 ALA N N 116.90 0.30 1 - 269 34 TYR H H 8.76 0.03 1 - 270 34 TYR HA H 4.75 0.03 1 - 271 34 TYR HB2 H 3.01 0.03 1 - 272 34 TYR HB3 H 2.90 0.03 1 - 273 34 TYR HD1 H 6.89 0.03 3 - 274 34 TYR HE1 H 6.54 0.03 3 - 275 34 TYR CA C 58.05 0.30 1 - 276 34 TYR CB C 43.37 0.30 1 - 277 34 TYR CD1 C 133.43 0.30 3 - 278 34 TYR CE1 C 117.68 0.30 3 - 279 34 TYR N N 122.11 0.30 1 - 280 35 SER H H 7.97 0.03 1 - 281 35 SER HA H 5.27 0.03 1 - 282 35 SER HB2 H 3.97 0.03 1 - 283 35 SER HB3 H 3.59 0.03 1 - 284 35 SER CA C 58.30 0.30 1 - 285 35 SER CB C 66.76 0.30 1 - 286 35 SER N N 114.01 0.30 1 - 287 36 GLY H H 9.28 0.03 1 - 288 36 GLY HA2 H 3.77 0.03 1 - 289 36 GLY HA3 H 5.02 0.03 1 - 290 36 GLY CA C 44.61 0.30 1 - 291 36 GLY N N 113.24 0.30 1 - 292 37 TYR H H 8.09 0.03 1 - 293 37 TYR HA H 4.35 0.03 1 - 294 37 TYR HB2 H 3.15 0.03 1 - 295 37 TYR HB3 H 2.78 0.03 1 - 296 37 TYR HD1 H 7.11 0.03 3 - 297 37 TYR HE1 H 6.88 0.03 3 - 298 37 TYR CA C 59.79 0.30 1 - 299 37 TYR CB C 38.89 0.30 1 - 300 37 TYR CD1 C 133.21 0.30 3 - 301 37 TYR CE1 C 118.33 0.30 3 - 302 37 TYR N N 122.88 0.30 1 - 303 38 GLY H H 8.68 0.03 1 - 304 38 GLY HA2 H 3.72 0.03 1 - 305 38 GLY HA3 H 3.58 0.03 1 - 306 38 GLY CA C 45.94 0.30 1 - 307 38 GLY N N 115.74 0.30 1 - 308 39 ASP H H 8.21 0.03 1 - 309 39 ASP HA H 4.02 0.03 1 - 310 39 ASP HB2 H 3.15 0.03 1 - 311 39 ASP HB3 H 2.99 0.03 1 - 312 39 ASP CA C 55.98 0.30 1 - 313 39 ASP CB C 40.38 0.30 1 - 314 39 ASP N N 116.13 0.30 1 - 315 40 THR H H 7.56 0.03 1 - 316 40 THR HA H 4.03 0.03 1 - 317 40 THR HB H 4.38 0.03 1 - 318 40 THR HG2 H 1.24 0.03 1 - 319 40 THR CA C 61.93 0.30 1 - 320 40 THR CB C 68.55 0.30 1 - 321 40 THR CG2 C 22.50 0.30 1 - 322 40 THR N N 109.57 0.30 1 - 323 41 ASP H H 8.22 0.03 1 - 324 41 ASP HA H 4.86 0.03 1 - 325 41 ASP HB2 H 3.04 0.03 1 - 326 41 ASP HB3 H 2.35 0.03 1 - 327 41 ASP CA C 52.82 0.30 1 - 328 41 ASP CB C 43.12 0.30 1 - 329 41 ASP N N 124.04 0.30 1 - 330 42 ALA H H 8.83 0.03 1 - 331 42 ALA HA H 4.80 0.03 1 - 332 42 ALA HB H 1.36 0.03 1 - 333 42 ALA CA C 54.37 0.30 1 - 334 42 ALA CB C 18.25 0.30 1 - 335 42 ALA N N 128.85 0.30 1 - 336 43 ARG H H 8.32 0.03 1 - 337 43 ARG HA H 4.12 0.03 1 - 338 43 ARG HB2 H 1.96 0.03 1 - 339 43 ARG HG2 H 1.68 0.03 1 - 340 43 ARG HD2 H 3.21 0.03 1 - 341 43 ARG CA C 58.99 0.30 1 - 342 43 ARG CB C 29.91 0.30 1 - 343 43 ARG CG C 27.44 0.30 1 - 344 43 ARG CD C 43.37 0.30 1 - 345 43 ARG N N 116.90 0.30 1 - 346 44 VAL H H 7.60 0.03 1 - 347 44 VAL HA H 3.71 0.03 1 - 348 44 VAL HB H 2.25 0.03 1 - 349 44 VAL HG2 H 0.99 0.03 1 - 350 44 VAL CA C 66.12 0.30 1 - 351 44 VAL CB C 31.27 0.30 1 - 352 44 VAL N N 122.68 0.30 1 - 353 45 THR H H 7.88 0.03 1 - 354 45 THR HA H 3.21 0.03 1 - 355 45 THR HB H 3.38 0.03 1 - 356 45 THR HG2 H 0.30 0.03 1 - 357 45 THR CA C 66.02 0.30 1 - 358 45 THR CB C 68.28 0.30 1 - 359 45 THR CG2 C 21.41 0.30 1 - 360 45 THR N N 112.85 0.30 1 - 361 46 ALA H H 7.38 0.03 1 - 362 46 ALA HA H 4.11 0.03 1 - 363 46 ALA HB H 1.44 0.03 1 - 364 46 ALA CA C 54.73 0.30 1 - 365 46 ALA CB C 18.48 0.30 1 - 366 46 ALA N N 120.37 0.30 1 - 367 47 ALA H H 7.53 0.03 1 - 368 47 ALA HA H 4.19 0.03 1 - 369 47 ALA HB H 1.55 0.03 1 - 370 47 ALA CA C 55.03 0.30 1 - 371 47 ALA CB C 18.09 0.30 1 - 372 47 ALA N N 121.72 0.30 1 - 373 48 ILE H H 8.24 0.03 1 - 374 48 ILE HA H 3.71 0.03 1 - 375 48 ILE HB H 2.08 0.03 1 - 376 48 ILE HG12 H 1.13 0.03 1 - 377 48 ILE HG13 H 1.88 0.03 1 - 378 48 ILE HG2 H 0.89 0.03 1 - 379 48 ILE HD1 H 0.92 0.03 1 - 380 48 ILE CA C 64.98 0.30 1 - 381 48 ILE CB C 36.71 0.30 1 - 382 48 ILE CG1 C 29.68 0.30 1 - 383 48 ILE CG2 C 17.23 0.30 1 - 384 48 ILE CD1 C 13.25 0.30 1 - 385 48 ILE N N 120.16 0.30 1 - 386 49 ALA H H 8.23 0.03 1 - 387 49 ALA HA H 3.98 0.03 1 - 388 49 ALA HB H 1.58 0.03 1 - 389 49 ALA CA C 56.06 0.30 1 - 390 49 ALA CB C 19.22 0.30 1 - 391 49 ALA N N 119.99 0.30 1 - 392 50 SER H H 8.43 0.03 1 - 393 50 SER HA H 4.42 0.03 1 - 394 50 SER HB2 H 4.09 0.03 1 - 395 50 SER CA C 61.90 0.30 1 - 396 50 SER CB C 62.87 0.30 1 - 397 50 SER N N 112.46 0.30 1 - 398 51 ASN H H 8.41 0.03 1 - 399 51 ASN HA H 4.58 0.03 1 - 400 51 ASN HB2 H 3.18 0.03 1 - 401 51 ASN HB3 H 2.59 0.03 1 - 402 51 ASN CA C 56.31 0.30 1 - 403 51 ASN CB C 38.89 0.30 1 - 404 51 ASN N N 121.91 0.30 1 - 405 52 ILE H H 8.28 0.03 1 - 406 52 ILE HA H 3.79 0.03 1 - 407 52 ILE HB H 2.02 0.03 1 - 408 52 ILE HG12 H 2.02 0.03 1 - 409 52 ILE HG2 H 0.97 0.03 1 - 410 52 ILE HD1 H 0.76 0.03 1 - 411 52 ILE CA C 66.20 0.30 1 - 412 52 ILE CB C 38.14 0.30 1 - 413 52 ILE CG1 C 30.18 0.30 1 - 414 52 ILE CG2 C 17.73 0.30 1 - 415 52 ILE CD1 C 15.49 0.30 1 - 416 52 ILE N N 122.11 0.30 1 - 417 53 TRP H H 8.57 0.03 1 - 418 53 TRP HA H 4.40 0.03 1 - 419 53 TRP HB2 H 2.98 0.03 1 - 420 53 TRP HB3 H 2.39 0.03 1 - 421 53 TRP HE3 H 7.29 0.03 1 - 422 53 TRP HZ2 H 7.37 0.03 1 - 423 53 TRP HZ3 H 6.93 0.03 1 - 424 53 TRP HH2 H 7.17 0.03 1 - 425 53 TRP CA C 59.30 0.30 1 - 426 53 TRP CB C 29.38 0.30 1 - 427 53 TRP CE3 C 119.62 0.30 1 - 428 53 TRP CZ2 C 114.45 0.30 1 - 429 53 TRP CZ3 C 122.64 0.30 1 - 430 53 TRP CH2 C 125.01 0.30 1 - 431 53 TRP N N 119.79 0.30 1 - 432 54 ALA H H 7.60 0.03 1 - 433 54 ALA HA H 4.14 0.03 1 - 434 54 ALA HB H 1.52 0.03 1 - 435 54 ALA CA C 55.06 0.30 1 - 436 54 ALA CB C 18.06 0.30 1 - 437 54 ALA N N 120.17 0.30 1 - 438 55 ALA H H 7.45 0.03 1 - 439 55 ALA HA H 3.98 0.03 1 - 440 55 ALA HB H 1.61 0.03 1 - 441 55 ALA CA C 54.99 0.30 1 - 442 55 ALA CB C 18.23 0.30 1 - 443 55 ALA N N 119.60 0.30 1 - 444 56 TYR H H 8.19 0.03 1 - 445 56 TYR HA H 3.89 0.03 1 - 446 56 TYR HB2 H 2.81 0.03 1 - 447 56 TYR HD1 H 6.42 0.03 3 - 448 56 TYR HE1 H 6.60 0.03 3 - 449 56 TYR CA C 60.68 0.30 1 - 450 56 TYR CB C 38.39 0.30 1 - 451 56 TYR CD1 C 133.00 0.30 3 - 452 56 TYR CE1 C 118.11 0.30 3 - 453 56 TYR N N 119.99 0.30 1 - 454 57 ASP H H 8.36 0.03 1 - 455 57 ASP HA H 3.80 0.03 1 - 456 57 ASP HB2 H 1.65 0.03 1 - 457 57 ASP HB3 H 2.18 0.03 1 - 458 57 ASP CA C 55.81 0.30 1 - 459 57 ASP CB C 41.38 0.30 1 - 460 57 ASP N N 119.79 0.30 1 - 461 58 ARG H H 7.47 0.03 1 - 462 58 ARG HA H 4.07 0.03 1 - 463 58 ARG HB2 H 1.82 0.03 1 - 464 58 ARG HB3 H 1.61 0.03 1 - 465 58 ARG HG2 H 1.63 0.03 1 - 466 58 ARG HD2 H 3.19 0.03 1 - 467 58 ARG HD3 H 3.03 0.03 1 - 468 58 ARG CA C 57.55 0.30 1 - 469 58 ARG CB C 30.42 0.30 1 - 470 58 ARG CG C 27.19 0.30 1 - 471 58 ARG CD C 41.88 0.30 1 - 472 58 ARG N N 116.32 0.30 1 - 473 59 ASN H H 7.78 0.03 1 - 474 59 ASN HA H 4.62 0.03 1 - 475 59 ASN HB2 H 2.68 0.03 1 - 476 59 ASN HB3 H 2.80 0.03 1 - 477 59 ASN CA C 54.39 0.30 1 - 478 59 ASN CB C 39.91 0.30 1 - 479 59 ASN N N 116.52 0.30 1 - 480 60 GLY H H 7.96 0.03 1 - 481 60 GLY HA2 H 3.73 0.03 1 - 482 60 GLY CA C 45.78 0.30 1 - 483 60 GLY N N 108.03 0.30 1 - 484 61 ASN H H 8.01 0.03 1 - 485 61 ASN HA H 4.53 0.03 1 - 486 61 ASN HB2 H 2.64 0.03 1 - 487 61 ASN HB3 H 2.74 0.03 1 - 488 61 ASN CA C 53.76 0.30 1 - 489 61 ASN CB C 38.64 0.30 1 - 490 61 ASN N N 118.44 0.30 1 - 491 62 GLN H H 8.28 0.03 1 - 492 62 GLN HA H 4.18 0.03 1 - 493 62 GLN HB2 H 1.96 0.03 1 - 494 62 GLN HB3 H 2.06 0.03 1 - 495 62 GLN HG2 H 2.33 0.03 1 - 496 62 GLN CA C 56.81 0.30 1 - 497 62 GLN CB C 28.93 0.30 1 - 498 62 GLN CG C 33.92 0.30 1 - 499 62 GLN N N 119.60 0.30 1 - 500 63 ALA H H 7.53 0.03 1 - 501 63 ALA HA H 4.26 0.03 1 - 502 63 ALA HB H 1.28 0.03 1 - 503 63 ALA CA C 53.31 0.30 1 - 504 63 ALA CB C 19.22 0.30 1 - 505 63 ALA N N 119.21 0.30 1 - 506 64 PHE H H 8.04 0.03 1 - 507 64 PHE HA H 4.70 0.03 1 - 508 64 PHE HB2 H 3.04 0.03 1 - 509 64 PHE HB3 H 3.24 0.03 1 - 510 64 PHE HD1 H 7.27 0.03 3 - 511 64 PHE HD2 H 7.28 0.03 3 - 512 64 PHE HE1 H 7.10 0.03 3 - 513 64 PHE CA C 58.08 0.30 1 - 514 64 PHE CB C 39.14 0.30 1 - 515 64 PHE CD1 C 131.92 0.30 3 - 516 64 PHE CD2 C 131.91 0.30 3 - 517 64 PHE CE1 C 129.55 0.30 3 - 518 64 PHE N N 117.29 0.30 1 - 519 65 ASN H H 8.20 0.03 1 - 520 65 ASN HA H 4.74 0.03 1 - 521 65 ASN HB2 H 2.92 0.03 1 - 522 65 ASN CA C 53.65 0.30 1 - 523 65 ASN CB C 39.17 0.30 1 - 524 65 ASN N N 119.02 0.30 1 - 525 66 GLU H H 8.33 0.03 1 - 526 66 GLU HA H 4.33 0.03 1 - 527 66 GLU HB2 H 2.04 0.03 1 - 528 66 GLU HB3 H 2.17 0.03 1 - 529 66 GLU HG2 H 2.34 0.03 1 - 530 66 GLU CA C 57.31 0.30 1 - 531 66 GLU CB C 29.93 0.30 1 - 532 66 GLU CG C 36.40 0.30 1 - 533 66 GLU N N 119.60 0.30 1 - 534 67 ASP H H 8.28 0.03 1 - 535 67 ASP HA H 4.61 0.03 1 - 536 67 ASP HB2 H 2.85 0.03 1 - 537 67 ASP HB3 H 2.74 0.03 1 - 538 67 ASP CA C 55.18 0.30 1 - 539 67 ASP CB C 41.18 0.30 1 - 540 67 ASP N N 119.60 0.30 1 - 541 68 SER H H 8.11 0.03 1 - 542 68 SER HA H 4.44 0.03 1 - 543 68 SER HB2 H 3.97 0.03 1 - 544 68 SER CA C 58.80 0.30 1 - 545 68 SER CB C 63.60 0.30 1 - 546 68 SER N N 114.39 0.30 1 - 547 69 LEU H H 8.02 0.03 1 - 548 69 LEU HA H 4.48 0.03 1 - 549 69 LEU HB2 H 1.68 0.03 1 - 550 69 LEU HD1 H 0.94 0.03 1 - 551 69 LEU HD2 H 1.03 0.03 1 - 552 69 LEU CA C 55.15 0.30 1 - 553 69 LEU CB C 42.87 0.30 1 - 554 69 LEU CD1 C 24.54 0.30 1 - 555 69 LEU CD2 C 24.95 0.30 1 - 556 69 LEU N N 122.73 0.30 1 - 557 70 LYS H H 8.44 0.03 1 - 558 70 LYS HA H 4.38 0.03 1 - 559 70 LYS HB2 H 1.85 0.03 1 - 560 70 LYS CA C 56.84 0.30 1 - 561 70 LYS CB C 33.37 0.30 1 - 562 70 LYS N N 121.34 0.30 1 - 563 71 PHE H H 8.01 0.03 1 - 564 71 PHE HA H 5.50 0.03 1 - 565 71 PHE HB2 H 2.99 0.03 1 - 566 71 PHE HB3 H 2.90 0.03 1 - 567 71 PHE HD1 H 7.23 0.03 3 - 568 71 PHE HE1 H 7.03 0.03 3 - 569 71 PHE CA C 57.31 0.30 1 - 570 71 PHE CB C 43.12 0.30 1 - 571 71 PHE CD1 C 132.13 0.30 3 - 572 71 PHE CE1 C 131.05 0.30 3 - 573 71 PHE N N 120.37 0.30 1 - 574 72 ILE H H 8.80 0.03 1 - 575 72 ILE HA H 4.39 0.03 1 - 576 72 ILE HB H 1.73 0.03 1 - 577 72 ILE HG12 H 1.37 0.03 1 - 578 72 ILE HG2 H 0.83 0.03 1 - 579 72 ILE HD1 H 0.76 0.03 1 - 580 72 ILE CA C 60.54 0.30 1 - 581 72 ILE CB C 41.38 0.30 1 - 582 72 ILE CG1 C 27.19 0.30 1 - 583 72 ILE CG2 C 17.98 0.30 1 - 584 72 ILE CD1 C 14.25 0.30 1 - 585 72 ILE N N 123.65 0.30 1 - 586 73 LEU H H 8.34 0.03 1 - 587 73 LEU HA H 5.35 0.03 1 - 588 73 LEU HB2 H 1.38 0.03 1 - 589 73 LEU HB3 H 1.32 0.03 1 - 590 73 LEU HD1 H 0.93 0.03 1 - 591 73 LEU HD2 H 0.83 0.03 1 - 592 73 LEU CA C 53.23 0.30 1 - 593 73 LEU CB C 44.36 0.30 1 - 594 73 LEU CD1 C 25.45 0.30 1 - 595 73 LEU CD2 C 25.43 0.30 1 - 596 73 LEU N N 126.54 0.30 1 - 597 74 MET H H 8.97 0.03 1 - 598 74 MET HA H 4.93 0.03 1 - 599 74 MET HB2 H 2.05 0.03 1 - 600 74 MET HG2 H 2.43 0.03 1 - 601 74 MET HG3 H 2.28 0.03 1 - 602 74 MET HE H 1.50 0.03 1 - 603 74 MET CA C 54.33 0.30 1 - 604 74 MET CB C 36.65 0.30 1 - 605 74 MET CE C 15.74 0.30 1 - 606 74 MET N N 120.95 0.30 1 - 607 75 ASP H H 8.76 0.03 1 - 608 75 ASP HA H 5.13 0.03 1 - 609 75 ASP HB2 H 2.81 0.03 1 - 610 75 ASP HB3 H 2.60 0.03 1 - 611 75 ASP CA C 55.06 0.30 1 - 612 75 ASP CB C 40.88 0.30 1 - 613 75 ASP N N 123.65 0.30 1 - 614 77 MET H H 9.29 0.03 1 - 615 77 MET HA H 3.83 0.03 1 - 616 77 MET CA C 57.50 0.30 1 - 617 77 MET CB C 30.06 0.30 1 - 618 77 MET N N 124.42 0.30 1 - 619 78 GLU CA C 55.96 0.30 1 - 620 78 GLU CB C 29.28 0.30 1 - 621 79 GLY H H 8.26 0.03 1 - 622 79 GLY HA2 H 4.15 0.03 1 - 623 79 GLY HA3 H 4.32 0.03 1 - 624 79 GLY CA C 45.86 0.30 1 - 625 79 GLY N N 108.99 0.30 1 - 626 80 ARG H H 9.19 0.03 1 - 627 80 ARG HA H 5.39 0.03 1 - 628 80 ARG HB2 H 1.57 0.03 1 - 629 80 ARG HB3 H 1.73 0.03 1 - 630 80 ARG CA C 55.07 0.30 1 - 631 80 ARG CB C 34.66 0.30 1 - 632 80 ARG N N 125.58 0.30 1 - 633 81 VAL H H 9.55 0.03 1 - 634 81 VAL HA H 5.78 0.03 1 - 635 81 VAL HB H 1.90 0.03 1 - 636 81 VAL HG1 H 1.01 0.03 1 - 637 81 VAL HG2 H 0.99 0.03 1 - 638 81 VAL CA C 58.47 0.30 1 - 639 81 VAL CB C 36.40 0.30 1 - 640 81 VAL CG1 C 22.63 0.30 1 - 641 81 VAL CG2 C 21.47 0.30 1 - 642 81 VAL N N 119.41 0.30 1 - 643 82 ALA H H 8.81 0.03 1 - 644 82 ALA HA H 5.59 0.03 1 - 645 82 ALA HB H 1.40 0.03 1 - 646 82 ALA CA C 49.62 0.30 1 - 647 82 ALA CB C 22.71 0.30 1 - 648 82 ALA N N 128.09 0.30 1 - 649 83 ILE H H 9.12 0.03 1 - 650 83 ILE HA H 5.24 0.03 1 - 651 83 ILE HB H 1.62 0.03 1 - 652 83 ILE HG13 H 1.54 0.03 1 - 653 83 ILE HG2 H 0.71 0.03 1 - 654 83 ILE HD1 H 0.75 0.03 1 - 655 83 ILE CA C 60.53 0.30 1 - 656 83 ILE CB C 42.12 0.30 1 - 657 83 ILE CG1 C 27.69 0.30 1 - 658 83 ILE CG2 C 17.96 0.30 1 - 659 83 ILE CD1 C 14.56 0.30 1 - 660 83 ILE N N 122.88 0.30 1 - 661 84 THR H H 9.03 0.03 1 - 662 84 THR HA H 5.01 0.03 1 - 663 84 THR HB H 3.74 0.03 1 - 664 84 THR HG2 H 1.02 0.03 1 - 665 84 THR CA C 60.29 0.30 1 - 666 84 THR CB C 70.74 0.30 1 - 667 84 THR CG2 C 19.80 0.30 1 - 668 84 THR N N 121.91 0.30 1 - 669 85 ARG H H 8.09 0.03 1 - 670 85 ARG HA H 5.01 0.03 1 - 671 85 ARG HB2 H 1.56 0.03 1 - 672 85 ARG HB3 H 1.57 0.03 1 - 673 85 ARG HG2 H 1.49 0.03 1 - 674 85 ARG HD2 H 3.10 0.03 1 - 675 85 ARG HD3 H 2.57 0.03 1 - 676 85 ARG CA C 55.56 0.30 1 - 677 85 ARG CB C 31.67 0.30 1 - 678 85 ARG CG C 27.43 0.30 1 - 679 85 ARG CD C 43.37 0.30 1 - 680 85 ARG N N 125.39 0.30 1 - 681 86 VAL H H 8.24 0.03 1 - 682 86 VAL HA H 4.29 0.03 1 - 683 86 VAL HB H 1.99 0.03 1 - 684 86 VAL HG1 H 0.95 0.03 1 - 685 86 VAL HG2 H 0.88 0.03 1 - 686 86 VAL CA C 60.36 0.30 1 - 687 86 VAL CB C 33.66 0.30 1 - 688 86 VAL CG1 C 22.21 0.30 1 - 689 86 VAL CG2 C 20.22 0.30 1 - 690 86 VAL N N 123.46 0.30 1 - 691 87 ALA H H 9.28 0.03 1 - 692 87 ALA HA H 3.92 0.03 1 - 693 87 ALA HB H 1.48 0.03 1 - 694 87 ALA CA C 53.99 0.30 1 - 695 87 ALA CB C 17.45 0.30 1 - 696 87 ALA N N 129.82 0.30 1 - 697 88 ASN CB C 38.24 0.30 1 - 698 89 LEU H H 8.63 0.03 1 - 699 89 LEU HA H 4.80 0.03 1 - 700 89 LEU HB2 H 1.48 0.03 1 - 701 89 LEU HB3 H 2.00 0.03 1 - 702 89 LEU HD1 H 0.84 0.03 1 - 703 89 LEU CA C 53.57 0.30 1 - 704 89 LEU CB C 44.87 0.30 1 - 705 89 LEU CD1 C 23.70 0.30 1 - 706 89 LEU N N 119.99 0.30 1 - 707 90 LEU H H 8.86 0.03 1 - 708 90 LEU HA H 4.88 0.03 1 - 709 90 LEU HB2 H 1.59 0.03 1 - 710 90 LEU HG H 1.34 0.03 1 - 711 90 LEU HD1 H 0.55 0.03 1 - 712 90 LEU HD2 H 0.56 0.03 1 - 713 90 LEU CA C 53.57 0.30 1 - 714 90 LEU CB C 43.12 0.30 1 - 715 90 LEU CG C 26.94 0.30 1 - 716 90 LEU CD1 C 23.70 0.30 1 - 717 90 LEU CD2 C 24.70 0.30 1 - 718 90 LEU N N 119.99 0.30 1 - 719 91 LEU H H 9.13 0.03 1 - 720 91 LEU HA H 5.02 0.03 1 - 721 91 LEU HB2 H 1.85 0.03 1 - 722 91 LEU HD1 H 0.84 0.03 1 - 723 91 LEU CA C 54.24 0.30 1 - 724 91 LEU CB C 43.02 0.30 1 - 725 91 LEU CD1 C 23.70 0.30 1 - 726 91 LEU N N 126.93 0.30 1 - 727 92 CYS H H 9.23 0.03 1 - 728 92 CYS HA H 5.81 0.03 1 - 729 92 CYS HB2 H 2.93 0.03 1 - 730 92 CYS HB3 H 2.42 0.03 1 - 731 92 CYS CA C 55.56 0.30 1 - 732 92 CYS CB C 30.42 0.30 1 - 733 92 CYS N N 123.65 0.30 1 - 734 93 MET H H 9.20 0.03 1 - 735 93 MET HA H 5.39 0.03 1 - 736 93 MET HB2 H 2.01 0.03 1 - 737 93 MET HB3 H 1.93 0.03 1 - 738 93 MET HG2 H 2.46 0.03 1 - 739 93 MET HG3 H 2.95 0.03 1 - 740 93 MET HE H 2.06 0.03 1 - 741 93 MET CA C 55.07 0.30 1 - 742 93 MET CB C 37.39 0.30 1 - 743 93 MET CG C 33.16 0.30 1 - 744 93 MET CE C 18.23 0.30 1 - 745 93 MET N N 122.49 0.30 1 - 746 94 TYR H H 9.25 0.03 1 - 747 94 TYR HA H 5.61 0.03 1 - 748 94 TYR HB2 H 2.78 0.03 1 - 749 94 TYR HD1 H 7.08 0.03 3 - 750 94 TYR HE1 H 6.79 0.03 3 - 751 94 TYR CA C 55.06 0.30 1 - 752 94 TYR CB C 40.88 0.30 1 - 753 94 TYR CD1 C 133.00 0.30 3 - 754 94 TYR CE1 C 118.33 0.30 3 - 755 94 TYR N N 124.61 0.30 1 - 756 95 ALA H H 9.57 0.03 1 - 757 95 ALA HA H 4.90 0.03 1 - 758 95 ALA HB H 1.34 0.03 1 - 759 95 ALA CA C 50.01 0.30 1 - 760 95 ALA CB C 25.21 0.30 1 - 761 95 ALA N N 107.26 0.30 1 - 762 96 LYS H H 7.68 0.03 1 - 763 96 LYS HA H 4.23 0.03 1 - 764 96 LYS HB2 H 1.43 0.03 1 - 765 96 LYS CA C 56.20 0.30 1 - 766 96 LYS CB C 33.56 0.30 1 - 767 96 LYS N N 117.29 0.30 1 - 768 97 GLU H H 9.00 0.03 1 - 769 97 GLU HA H 3.94 0.03 1 - 770 97 GLU HB2 H 2.12 0.03 1 - 771 97 GLU HG2 H 2.28 0.03 1 - 772 97 GLU CA C 58.12 0.30 1 - 773 97 GLU CB C 29.67 0.30 1 - 774 97 GLU CG C 36.15 0.30 1 - 775 97 GLU N N 118.44 0.30 1 - 776 98 THR HA H 4.41 0.03 1 - 777 98 THR HB H 4.55 0.03 1 - 778 98 THR HG2 H 1.28 0.03 1 - 779 98 THR CA C 61.60 0.30 1 - 780 98 THR CB C 69.50 0.30 1 - 781 98 THR CG2 C 21.96 0.30 1 - 782 99 VAL H H 7.44 0.03 1 - 783 99 VAL HA H 3.97 0.03 1 - 784 99 VAL HB H 2.00 0.03 1 - 785 99 VAL HG2 H 0.95 0.03 1 - 786 99 VAL CA C 62.73 0.30 1 - 787 99 VAL CB C 31.67 0.30 1 - 788 99 VAL CG2 C 22.01 0.30 1 - 789 99 VAL N N 123.83 0.30 1 - 790 100 GLY H H 8.54 0.03 1 - 791 100 GLY HA2 H 3.91 0.03 1 - 792 100 GLY CA C 44.94 0.30 1 - 793 100 GLY N N 113.81 0.30 1 - 794 101 PHE H H 8.76 0.03 1 - 795 101 PHE HA H 4.23 0.03 1 - 796 101 PHE HB2 H 3.20 0.03 1 - 797 101 PHE HD1 H 7.30 0.03 3 - 798 101 PHE CA C 61.49 0.30 1 - 799 101 PHE CB C 39.14 0.30 1 - 800 101 PHE CD1 C 131.49 0.30 3 - 801 101 PHE N N 121.14 0.30 1 - 802 102 GLY H H 8.91 0.03 1 - 803 102 GLY HA2 H 3.93 0.03 1 - 804 102 GLY HA3 H 3.68 0.03 1 - 805 102 GLY CA C 47.10 0.30 1 - 806 102 GLY N N 106.49 0.30 1 - 807 103 MET H H 7.56 0.03 1 - 808 103 MET HA H 4.36 0.03 1 - 809 103 MET HB2 H 2.02 0.03 1 - 810 103 MET HE H 2.09 0.03 1 - 811 103 MET CA C 57.56 0.30 1 - 812 103 MET CB C 31.20 0.30 1 - 813 103 MET CE C 17.23 0.30 1 - 814 103 MET N N 122.88 0.30 1 - 815 104 LEU H H 7.88 0.03 1 - 816 104 LEU HA H 3.91 0.03 1 - 817 104 LEU HB2 H 1.56 0.03 1 - 818 104 LEU HD1 H 0.80 0.03 1 - 819 104 LEU CA C 58.30 0.30 1 - 820 104 LEU CB C 41.25 0.30 1 - 821 104 LEU CD1 C 24.63 0.30 1 - 822 104 LEU N N 119.99 0.30 1 - 823 105 LYS H H 8.38 0.03 1 - 824 105 LYS HA H 3.28 0.03 1 - 825 105 LYS HB2 H 1.22 0.03 1 - 826 105 LYS HB3 H 1.47 0.03 1 - 827 105 LYS HG2 H 1.30 0.03 1 - 828 105 LYS HD2 H 2.60 0.03 1 - 829 105 LYS CA C 60.00 0.30 1 - 830 105 LYS CB C 31.92 0.30 1 - 831 105 LYS CG C 29.43 0.30 1 - 832 105 LYS CD C 41.69 0.30 1 - 833 105 LYS N N 119.41 0.30 1 - 834 106 ALA H H 8.29 0.03 1 - 835 106 ALA HA H 4.01 0.03 1 - 836 106 ALA HB H 1.46 0.03 1 - 837 106 ALA CA C 54.90 0.30 1 - 838 106 ALA CB C 18.42 0.30 1 - 839 106 ALA N N 118.06 0.30 1 - 840 107 LYS H H 8.16 0.03 1 - 841 107 LYS HA H 4.02 0.03 1 - 842 107 LYS HB2 H 1.72 0.03 1 - 843 107 LYS CA C 59.30 0.30 1 - 844 107 LYS CB C 32.75 0.30 1 - 845 107 LYS N N 119.41 0.30 1 - 846 108 ALA H H 8.29 0.03 1 - 847 108 ALA HA H 4.04 0.03 1 - 848 108 ALA HB H 1.61 0.03 1 - 849 108 ALA CA C 55.73 0.30 1 - 850 108 ALA CB C 18.23 0.30 1 - 851 108 ALA N N 122.11 0.30 1 - 852 109 GLN H H 8.49 0.03 1 - 853 109 GLN HA H 4.00 0.03 1 - 854 109 GLN HB2 H 2.10 0.03 1 - 855 109 GLN HB3 H 2.25 0.03 1 - 856 109 GLN HG2 H 2.43 0.03 1 - 857 109 GLN CA C 59.25 0.30 1 - 858 109 GLN CB C 28.68 0.30 1 - 859 109 GLN CG C 34.31 0.30 1 - 860 109 GLN N N 116.52 0.30 1 - 861 110 ALA HA H 4.11 0.03 1 - 862 110 ALA HB H 1.57 0.03 1 - 863 110 ALA CA C 54.70 0.30 1 - 864 110 ALA CB C 18.26 0.30 1 - 865 111 LEU H H 7.59 0.03 1 - 866 111 LEU HA H 4.10 0.03 1 - 867 111 LEU HB2 H 1.60 0.03 1 - 868 111 LEU HB3 H 1.73 0.03 1 - 869 111 LEU HD1 H 0.84 0.03 1 - 870 111 LEU CA C 57.55 0.30 1 - 871 111 LEU CB C 42.12 0.30 1 - 872 111 LEU CD1 C 24.95 0.30 1 - 873 111 LEU N N 118.83 0.30 1 - 874 112 VAL H H 8.38 0.03 1 - 875 112 VAL HA H 3.45 0.03 1 - 876 112 VAL HB H 2.25 0.03 1 - 877 112 VAL HG1 H 1.01 0.03 1 - 878 112 VAL HG2 H 1.08 0.03 1 - 879 112 VAL CA C 67.76 0.30 1 - 880 112 VAL CB C 31.67 0.30 1 - 881 112 VAL CG1 C 21.72 0.30 1 - 882 112 VAL CG2 C 23.51 0.30 1 - 883 112 VAL N N 118.87 0.30 1 - 884 113 GLN H H 7.61 0.03 1 - 885 113 GLN HA H 4.08 0.03 1 - 886 113 GLN HB2 H 2.04 0.03 1 - 887 113 GLN CA C 58.19 0.30 1 - 888 113 GLN CB C 28.43 0.30 1 - 889 113 GLN N N 116.13 0.30 1 - 890 114 TYR H H 7.57 0.03 1 - 891 114 TYR HA H 4.44 0.03 1 - 892 114 TYR HB2 H 3.20 0.03 1 - 893 114 TYR HB3 H 3.11 0.03 1 - 894 114 TYR HD1 H 7.11 0.03 3 - 895 114 TYR HE1 H 6.85 0.03 3 - 896 114 TYR CA C 60.06 0.30 1 - 897 114 TYR CB C 38.89 0.30 1 - 898 114 TYR CD1 C 133.21 0.30 3 - 899 114 TYR CE1 C 118.33 0.30 3 - 900 114 TYR N N 117.86 0.30 1 - 901 115 LEU H H 8.10 0.03 1 - 902 115 LEU HA H 4.38 0.03 1 - 903 115 LEU HB2 H 1.66 0.03 1 - 904 115 LEU HB3 H 1.56 0.03 1 - 905 115 LEU HD1 H 0.93 0.03 1 - 906 115 LEU HD2 H 0.89 0.03 1 - 907 115 LEU CA C 55.35 0.30 1 - 908 115 LEU CB C 42.69 0.30 1 - 909 115 LEU CD1 C 25.63 0.30 1 - 910 115 LEU CD2 C 23.88 0.30 1 - 911 115 LEU N N 116.52 0.30 1 - 912 116 GLU H H 7.89 0.03 1 - 913 116 GLU HA H 3.87 0.03 1 - 914 116 GLU HB2 H 2.01 0.03 1 - 915 116 GLU CA C 59.32 0.30 1 - 916 116 GLU CB C 29.57 0.30 1 - 917 116 GLU N N 118.06 0.30 1 - 918 118 PRO HA H 4.39 0.03 1 - 919 118 PRO HB2 H 2.29 0.03 1 - 920 118 PRO HB3 H 1.80 0.03 1 - 921 118 PRO CA C 65.27 0.30 1 - 922 118 PRO CB C 31.47 0.30 1 - 923 119 LEU H H 8.01 0.03 1 - 924 119 LEU HA H 4.32 0.03 1 - 925 119 LEU HB2 H 1.56 0.03 1 - 926 119 LEU HB3 H 1.80 0.03 1 - 927 119 LEU HG H 1.81 0.03 1 - 928 119 LEU HD1 H 0.86 0.03 1 - 929 119 LEU HD2 H 0.90 0.03 1 - 930 119 LEU CA C 56.31 0.30 1 - 931 119 LEU CB C 41.87 0.30 1 - 932 119 LEU CG C 27.19 0.30 1 - 933 119 LEU CD1 C 23.30 0.30 1 - 934 119 LEU CD2 C 26.19 0.30 1 - 935 119 LEU N N 117.09 0.30 1 - 936 120 THR H H 7.94 0.03 1 - 937 120 THR HA H 4.24 0.03 1 - 938 120 THR HB H 4.34 0.03 1 - 939 120 THR HG2 H 1.29 0.03 1 - 940 120 THR CA C 63.78 0.30 1 - 941 120 THR CB C 69.75 0.30 1 - 942 120 THR CG2 C 21.47 0.30 1 - 943 120 THR N N 114.20 0.30 1 - 944 121 GLN H H 8.03 0.03 1 - 945 121 GLN HA H 4.36 0.03 1 - 946 121 GLN HB2 H 2.06 0.03 1 - 947 121 GLN HB3 H 2.18 0.03 1 - 948 121 GLN HG2 H 2.41 0.03 1 - 949 121 GLN CA C 56.30 0.30 1 - 950 121 GLN CB C 29.43 0.30 1 - 951 121 GLN CG C 33.91 0.30 1 - 952 121 GLN N N 121.72 0.30 1 - 953 122 VAL H H 7.93 0.03 1 - 954 122 VAL HA H 4.12 0.03 1 - 955 122 VAL HB H 2.14 0.03 1 - 956 122 VAL HG2 H 0.98 0.03 1 - 957 122 VAL CA C 62.58 0.30 1 - 958 122 VAL CB C 32.98 0.30 1 - 959 122 VAL CG2 C 21.27 0.30 1 - 960 122 VAL N N 120.37 0.30 1 - 961 123 ALA H H 8.25 0.03 1 - 962 123 ALA HA H 4.38 0.03 1 - 963 123 ALA HB H 1.44 0.03 1 - 964 123 ALA CA C 52.49 0.30 1 - 965 123 ALA CB C 19.47 0.30 1 - 966 123 ALA N N 127.12 0.30 1 - 967 124 ALA H H 8.21 0.03 1 - 968 124 ALA HA H 4.32 0.03 1 - 969 124 ALA HB H 1.39 0.03 1 - 970 124 ALA CA C 52.10 0.30 1 - 971 124 ALA CB C 19.82 0.30 1 - 972 124 ALA N N 123.90 0.30 1 - 973 125 SER H H 7.88 0.03 1 - 974 125 SER HA H 4.26 0.03 1 - 975 125 SER HB2 H 3.89 0.03 1 - 976 125 SER CA C 60.04 0.30 1 - 977 125 SER CB C 64.98 0.30 1 - 978 125 SER N N 120.37 0.30 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr62.str.corr b/train_model/shifts/bmr62.str.corr deleted file mode 100644 index 0acbfd4..0000000 --- a/train_model/shifts/bmr62.str.corr +++ /dev/null @@ -1,794 +0,0 @@ -data_62 - -#Corrected using PDB structure: 2H76A -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.06 N/A N/A N/A N/A 0.01 -# -#bmr62.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr62.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 N/A N/A N/A N/A +/-0.07 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.921 N/A N/A N/A N/A 0.781 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.136 N/A N/A N/A N/A 0.327 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -NMR Sequential Assignment of Escherichia coli Thioredoxin Utilizing Random -Fractional Deuteriation -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 LeMaster David M. . - 2 Richards Frederic M. . - - stop_ - - _BMRB_accession_number 62 - _BMRB_flat_file_name bmr62.str - _Entry_type revision - _Submission_date 1995-07-31 - _Accession_date 1996-03-25 - _Entry_origination BMRB - _NMR_STAR_version 2.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 337 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' - 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' - 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full -; - LeMaster, David M., Richards, Frederic M., - "NMR Sequential Assignment of Escherichia coli Thioredoxin Utilizing - Random Fractional Deuteriation," - Biochemistry 27, 142-150 (1988). -; - _Citation_title -; -NMR Sequential Assignment of Escherichia coli Thioredoxin Utilizing Random -Fractional Deuteriation -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 LeMaster David M. . - 2 Richards Frederic M. . - - stop_ - - _Journal_abbreviation Biochemistry - _Journal_volume 27 - _Page_first 142 - _Page_last 150 - _Year 1988 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_thioredoxin - _Saveframe_category molecular_system - - _Mol_system_name thioredoxin - _Abbreviation_common ? - - loop_ - _Mol_system_component_name - _Mol_label - - thioredoxin $thioredoxin - - stop_ - - _System_physical_state ? - _System_oligomer_state ? - _System_paramagnetic ? - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 2TRX "A Chain A, Thioredoxin" . - PDB 1T7P "B Chain B, T7 Dna Polymerase Complexed To Dna PrimerTEMPLATE,A Nucleoside Triphosphate, And Its Processivity Factor Thioredoxin" . - PDB 1XOA "Thioredoxin (Oxidized Disulfide Form), Nmr, 20 Structures" . - PDB 1XOB "Thioredoxin (Reduced Dithio Form), Nmr, 20 Structures" . - PDB 2TIR "Thioredoxin Mutant With Lys 36 Replaced By Glu (K36e)" . - PDB 1F6M "C Chain C, Crystal Structure Of A Complex Between Thioredoxin Reductase, Thioredoxin, And The Nadp+ Analog, Aadp+" . - PDB 1THO "Thioredoxin Mutant With Arg Inserted Between Gly 33 And Pro 34 (33r34)" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_thioredoxin - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common thioredoxin - _Abbreviation_common ? - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 108 - _Mol_residue_sequence -; -SDKIIHLTDDSFDTDVLKAD -GAILVDFWAEWCGPCKMIAP -ILDEIADEYQGKLTVAKLNI -DQNPGTAPKYGIRGIPTLLL -FKNGEVAATKVGAKSKGQLK -EFLDANLA -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 SER 2 ASP 3 LYS 4 ILE 5 ILE - 6 HIS 7 LEU 8 THR 9 ASP 10 ASP - 11 SER 12 PHE 13 ASP 14 THR 15 ASP - 16 VAL 17 LEU 18 LYS 19 ALA 20 ASP - 21 GLY 22 ALA 23 ILE 24 LEU 25 VAL - 26 ASP 27 PHE 28 TRP 29 ALA 30 GLU - 31 TRP 32 CYS 33 GLY 34 PRO 35 CYS - 36 LYS 37 MET 38 ILE 39 ALA 40 PRO - 41 ILE 42 LEU 43 ASP 44 GLU 45 ILE - 46 ALA 47 ASP 48 GLU 49 TYR 50 GLN - 51 GLY 52 LYS 53 LEU 54 THR 55 VAL - 56 ALA 57 LYS 58 LEU 59 ASN 60 ILE - 61 ASP 62 GLN 63 ASN 64 PRO 65 GLY - 66 THR 67 ALA 68 PRO 69 LYS 70 TYR - 71 GLY 72 ILE 73 ARG 74 GLY 75 ILE - 76 PRO 77 THR 78 LEU 79 LEU 80 LEU - 81 PHE 82 LYS 83 ASN 84 GLY 85 GLU - 86 VAL 87 ALA 88 ALA 89 THR 90 LYS - 91 VAL 92 GLY 93 ALA 94 LYS 95 SER - 96 LYS 97 GLY 98 GLN 99 LEU 100 LYS - 101 GLU 102 PHE 103 LEU 104 ASP 105 ALA - 106 ASN 107 LEU 108 ALA - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1T7P "B Chain B, T7 Dna Polymerase Complexed To DnaPrimerTEMPLATE,A Nucleoside Triphosphate, And ItsProcessivity Factor Thioredoxin" 100.00 108 99 99 10e-57 - PDB 1XOA "Thioredoxin (Oxidized Disulfide Form), Nmr,20 Structures" 100.00 108 99 99 4e-56 - PDB 1XOB "A Chain A, Thioredoxin (Reduced Dithio Form),Nmr, 20 Structures" 100.00 108 99 99 4e-56 - PDB 2TRX "A Chain A, Thioredoxin" 100.00 108 99 99 10e-57 - PDB 1F6M "C Chain C, Crystal Structure Of A ComplexBetween Thioredoxin Reductase, Thioredoxin, And TheNadp+ Analog, Aadp+" 100.00 108 98 98 2e-55 - PDB 2TIR "Thioredoxin Mutant With Lys 36 Replaced By Glu(K36e)" 100.00 108 98 99 4e-56 - PDB 1THO "Thioredoxin Mutant With Arg Inserted BetweenGly 33 And Pro 34 (33r34)" 99.08 109 98 98 3e-55 - DBJ BAA00903.1 "thioredoxin [Salmonella typhimurium]" 99.08 109 99 99 10e-57 - DBJ BAB38137.1 "thioredoxin 1 [Escherichia coliO157:H7]" 85.04 127 99 99 10e-57 - EMBL CAA79851.1 "thioredoxin [Salmonella typhimurium]" 99.08 109 99 99 10e-57 - EMBL CAD09400.1 "thioredoxin [Salmonella enterica subsp.enterica serovar Typhi]" 99.08 109 99 99 10e-57 - GenBank AAA24534.1 thioredoxin 85.04 127 99 99 10e-57 - GenBank AAA67582.1 thioredoxin 85.04 127 99 99 10e-57 - GenBank AAC76786.1 "thioredoxin 1; thioredoxin 1, redoxfactor [Escherichia coli K12]" 85.04 127 99 99 10e-57 - GenBank AAG58975.1 "thioredoxin 1 [Escherichia coli O157:H7EDL933]" 85.04 127 99 99 10e-57 - GenBank AAP18906.1 "thioredoxin 1 [Shigella flexneri 2a str.2457T]" 85.04 127 99 99 10e-57 - PIR AF0922 "thioredoxin [imported] - Salmonellaenterica subsp. enterica serovar Typhi (strain CT18)" 99.08 109 99 99 10e-57 - PIR S35497 "thioredoxin - Salmonella typhimurium" 99.08 109 99 99 10e-57 - PIR TXEC "thioredoxin [validated] - Escherichia coli(strain K-12)" 99.08 109 99 99 10e-57 - PIR B91218 "thioredoxin 1 [imported] - Escherichia coli(strain O157:H7, substrain RIMD 0509952)" 85.04 127 99 99 10e-57 - PIR C86064 "thioredoxin 1 [imported] - Escherichia coli(strain O157:H7, substrain EDL933)" 85.04 127 99 99 10e-57 - REF NP_290411.1 "thioredoxin 1 [Escherichia coliO157:H7 EDL933]" 85.04 127 99 99 10e-57 - REF NP_312741.1 "thioredoxin 1 [Escherichia coliO157:H7]" 85.04 127 99 99 10e-57 - REF NP_418228.1 "thioredoxin 1; thioredoxin 1, redoxfactor [Escherichia coli K12]" 85.04 127 99 99 10e-57 - REF NP_839095.1 "thioredoxin 1 [Shigella flexneri 2astr. 2457T]" 85.04 127 99 99 10e-57 - REF NP_709584.1 "thioredoxin 1 [Shigella flexneri 2astr. 301]" 75.00 144 99 99 10e-57 - SWISS-PROT P00274 "THIO_ECOLI Thioredoxin 1 (TRX1) (TRX)" 99.08 109 99 99 10e-57 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Genus - _Species - _Strain - - $thioredoxin . ? Escherichia coli K12 - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Genus - _Species - _Strain - - $thioredoxin 'not available' Escherichia coli MG1655 - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - ? ? ? ? - - stop_ - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_condition_set_one - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 5.7 . na - temperature 303 . K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chem_shift_reference_par_set_one - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Chem_shift_units - _Chem_shift_value - - p-dioxane H ppm 3.74 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_assignment_data_set_one - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_one - - stop_ - - _Sample_conditions_label $sample_condition_set_one - _Chem_shift_reference_set_label $chem_shift_reference_par_set_one - _Mol_system_component_name 'thioredoxin' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 3 LYS H H 8.41 . 1 - 2 3 LYS HA H 4.32 . 1 - 3 3 LYS HB2 H 1.92 . 2 - 4 3 LYS HB3 H 1.68 . 2 - 5 4 ILE H H 7.55 . 1 - 6 4 ILE HA H 4.38 . 1 - 7 4 ILE HB H 1.74 . 1 - 8 5 ILE H H 8.46 . 1 - 9 5 ILE HA H 4.23 . 1 - 10 5 ILE HB H 1.74 . 1 - 11 6 HIS H H 8.99 . 1 - 12 6 HIS HA H 4.93 . 1 - 13 6 HIS HB2 H 3.21 . 2 - 14 6 HIS HB3 H 3.16 . 2 - 15 7 LEU H H 8.70 . 1 - 16 7 LEU HA H 4.43 . 1 - 17 7 LEU HB2 H 1.81 . 1 - 18 7 LEU HB3 H 1.81 . 1 - 19 8 THR H H 8.12 . 1 - 20 8 THR HA H 4.82 . 1 - 21 8 THR HB H 4.52 . 1 - 22 9 ASP H H 8.26 . 1 - 23 9 ASP HA H 4.74 . 1 - 24 9 ASP HB2 H 2.75 . 2 - 25 9 ASP HB3 H 2.80 . 2 - 26 10 ASP H H 8.26 . 1 - 27 10 ASP HA H 4.59 . 1 - 28 10 ASP HB2 H 2.65 . 2 - 29 10 ASP HB3 H 2.71 . 2 - 30 11 SER H H 8.26 . 1 - 31 11 SER HA H 4.63 . 1 - 32 11 SER HB2 H 4.36 . 1 - 33 11 SER HB3 H 4.36 . 1 - 34 12 PHE H H 7.73 . 1 - 35 12 PHE HA H 3.69 . 1 - 36 12 PHE HB2 H 3.20 . 2 - 37 12 PHE HB3 H 3.33 . 2 - 38 13 ASP H H 8.76 . 1 - 39 13 ASP HA H 4.27 . 1 - 40 13 ASP HB2 H 2.74 . 2 - 41 13 ASP HB3 H 2.82 . 2 - 42 14 THR H H 7.82 . 1 - 43 14 THR HA H 3.80 . 1 - 44 14 THR HB H 4.08 . 1 - 45 15 ASP H H 8.46 . 1 - 46 15 ASP HA H 4.27 . 1 - 47 15 ASP HB2 H 2.27 . 1 - 48 15 ASP HB3 H 2.27 . 1 - 49 16 VAL H H 7.61 . 1 - 50 16 VAL HA H 3.79 . 1 - 51 16 VAL HB H 0.70 . 1 - 52 17 LEU H H 7.02 . 1 - 53 17 LEU HA H 3.89 . 1 - 54 17 LEU HB2 H 1.58 . 1 - 55 17 LEU HB3 H 1.58 . 1 - 56 18 LYS H H 7.44 . 1 - 57 18 LYS HA H 4.40 . 1 - 58 18 LYS HB2 H 1.82 . 1 - 59 18 LYS HB3 H 1.82 . 1 - 60 19 ALA H H 6.64 . 1 - 61 19 ALA HA H 4.23 . 1 - 62 19 ALA HB H 1.27 . 1 - 63 20 ASP H H 8.52 . 1 - 64 20 ASP HA H 4.74 . 1 - 65 20 ASP HB2 H 2.62 . 2 - 66 20 ASP HB3 H 2.69 . 2 - 67 21 GLY H H 8.16 . 1 - 68 21 GLY HA2 H 4.02 . 1 - 69 21 GLY HA3 H 4.02 . 1 - 70 22 ALA H H 8.45 . 1 - 71 22 ALA HA H 5.20 . 1 - 72 22 ALA HB H 1.41 . 1 - 73 23 ILE H H 9.02 . 1 - 74 23 ILE HA H 5.16 . 1 - 75 23 ILE HB H 1.74 . 1 - 76 24 LEU H H 9.26 . 1 - 77 24 LEU HA H 5.24 . 1 - 78 24 LEU HB2 H 2.03 . 1 - 79 24 LEU HB3 H 2.03 . 1 - 80 25 VAL H H 9.80 . 1 - 81 25 VAL HA H 4.55 . 1 - 82 25 VAL HB H 2.24 . 1 - 83 26 ASP H H 8.91 . 1 - 84 26 ASP HA H 5.24 . 1 - 85 26 ASP HB2 H 2.87 . 1 - 86 26 ASP HB3 H 2.87 . 1 - 87 27 PHE H H 9.00 . 1 - 88 27 PHE HA H 5.33 . 1 - 89 27 PHE HB2 H 2.79 . 2 - 90 27 PHE HB3 H 3.33 . 2 - 91 28 TRP H H 8.66 . 1 - 92 28 TRP HA H 5.17 . 1 - 93 28 TRP HB2 H 3.08 . 2 - 94 28 TRP HB3 H 3.16 . 2 - 95 29 ALA H H 6.59 . 1 - 96 29 ALA HA H 3.33 . 1 - 97 29 ALA HB H 0.35 . 1 - 98 30 GLU H H 9.36 . 1 - 99 30 GLU HA H 4.20 . 1 - 100 30 GLU HB2 H 2.06 . 2 - 101 30 GLU HB3 H 2.10 . 2 - 102 31 TRP H H 6.69 . 1 - 103 31 TRP HA H 4.61 . 1 - 104 31 TRP HB2 H 3.22 . 1 - 105 31 TRP HB3 H 3.22 . 1 - 106 32 CYS H H 6.88 . 1 - 107 32 CYS HA H 4.74 . 1 - 108 32 CYS HB2 H 2.78 . 2 - 109 32 CYS HB3 H 2.91 . 2 - 110 33 GLY H H 9.61 . 1 - 111 33 GLY HA2 H 4.07 . 2 - 112 33 GLY HA3 H 4.34 . 2 - 113 35 CYS H H 8.25 . 1 - 114 35 CYS HA H 4.43 . 1 - 115 35 CYS HB2 H 3.40 . 1 - 116 35 CYS HB3 H 3.40 . 1 - 117 36 LYS H H 7.97 . 1 - 118 36 LYS HA H 4.09 . 1 - 119 36 LYS HB2 H 2.00 . 2 - 120 36 LYS HB3 H 2.12 . 2 - 121 37 MET H H 7.66 . 1 - 122 37 MET HA H 4.29 . 1 - 123 37 MET HB2 H 2.22 . 2 - 124 37 MET HB3 H 2.24 . 2 - 125 38 ILE H H 7.23 . 1 - 126 38 ILE HA H 4.41 . 1 - 127 38 ILE HB H 1.96 . 1 - 128 39 ALA H H 7.23 . 1 - 129 39 ALA HA H 3.85 . 1 - 130 39 ALA HB H 1.34 . 1 - 131 41 ILE H H 6.71 . 1 - 132 41 ILE HA H 3.85 . 1 - 133 41 ILE HB H 2.03 . 1 - 134 42 LEU H H 7.94 . 1 - 135 42 LEU HA H 3.85 . 1 - 136 42 LEU HB2 H 1.90 . 1 - 137 42 LEU HB3 H 1.90 . 1 - 138 43 ASP H H 7.33 . 1 - 139 43 ASP HA H 4.31 . 1 - 140 43 ASP HB2 H 2.69 . 2 - 141 43 ASP HB3 H 2.80 . 2 - 142 44 GLU H H 7.29 . 1 - 143 44 GLU HA H 4.27 . 1 - 144 44 GLU HB2 H 2.07 . 2 - 145 44 GLU HB3 H 2.24 . 2 - 146 45 ILE H H 8.56 . 1 - 147 45 ILE HA H 3.99 . 1 - 148 45 ILE HB H 2.16 . 1 - 149 46 ALA H H 8.60 . 1 - 150 46 ALA HA H 3.97 . 1 - 151 46 ALA HB H 1.44 . 1 - 152 47 ASP H H 7.17 . 1 - 153 47 ASP HA H 4.57 . 1 - 154 47 ASP HB2 H 2.85 . 1 - 155 47 ASP HB3 H 2.85 . 1 - 156 48 GLU H H 8.58 . 1 - 157 48 GLU HA H 4.06 . 1 - 158 48 GLU HB2 H 2.02 . 2 - 159 48 GLU HB3 H 2.16 . 2 - 160 49 TYR H H 8.76 . 1 - 161 49 TYR HA H 4.40 . 1 - 162 49 TYR HB2 H 2.82 . 1 - 163 49 TYR HB3 H 2.82 . 1 - 164 50 GLN H H 7.12 . 1 - 165 50 GLN HA H 4.37 . 1 - 166 50 GLN HB2 H 2.27 . 2 - 167 50 GLN HB3 H 2.36 . 2 - 168 51 GLY H H 9.27 . 1 - 169 51 GLY HA2 H 3.76 . 2 - 170 51 GLY HA3 H 4.43 . 2 - 171 52 LYS H H 8.22 . 1 - 172 52 LYS HA H 4.65 . 1 - 173 52 LYS HB2 H 1.90 . 1 - 174 52 LYS HB3 H 1.90 . 1 - 175 53 LEU H H 7.89 . 1 - 176 53 LEU HA H 4.82 . 1 - 177 53 LEU HB2 H 1.79 . 1 - 178 53 LEU HB3 H 1.79 . 1 - 179 54 THR H H 8.17 . 1 - 180 54 THR HA H 4.66 . 1 - 181 54 THR HB H 3.97 . 1 - 182 55 VAL H H 9.96 . 1 - 183 55 VAL HA H 4.63 . 1 - 184 55 VAL HB H 2.00 . 1 - 185 56 ALA H H 9.32 . 1 - 186 56 ALA HA H 5.41 . 1 - 187 56 ALA HB H 1.03 . 1 - 188 57 LYS H H 8.70 . 1 - 189 57 LYS HA H 5.14 . 1 - 190 57 LYS HB2 H 1.60 . 1 - 191 57 LYS HB3 H 1.60 . 1 - 192 58 LEU H H 8.83 . 1 - 193 58 LEU HA H 4.62 . 1 - 194 58 LEU HB2 H 1.32 . 1 - 195 58 LEU HB3 H 1.32 . 1 - 196 59 ASN H H 9.09 . 1 - 197 59 ASN HA H 4.00 . 1 - 198 59 ASN HB2 H 2.21 . 2 - 199 59 ASN HB3 H 2.69 . 2 - 200 60 ILE H H 8.56 . 1 - 201 60 ILE HA H 4.27 . 1 - 202 60 ILE HB H 2.24 . 1 - 203 61 ASP H H 7.80 . 1 - 204 61 ASP HA H 4.64 . 1 - 205 61 ASP HB2 H 2.71 . 2 - 206 61 ASP HB3 H 2.92 . 2 - 207 62 GLN H H 7.26 . 1 - 208 62 GLN HA H 4.23 . 1 - 209 62 GLN HB2 H 1.78 . 2 - 210 62 GLN HB3 H 2.22 . 2 - 211 63 ASN H H 7.41 . 1 - 212 63 ASN HA H 5.19 . 1 - 213 63 ASN HB2 H 2.72 . 2 - 214 63 ASN HB3 H 2.80 . 2 - 215 65 GLY H H 10.28 . 1 - 216 65 GLY HA2 H 3.70 . 2 - 217 65 GLY HA3 H 4.00 . 2 - 218 66 THR H H 7.90 . 1 - 219 66 THR HA H 3.80 . 1 - 220 66 THR HB H 3.78 . 1 - 221 67 ALA H H 9.76 . 1 - 222 67 ALA HA H 3.89 . 1 - 223 67 ALA HB H 1.34 . 1 - 224 69 LYS H H 7.40 . 1 - 225 69 LYS HA H 3.90 . 1 - 226 69 LYS HB2 H 1.49 . 2 - 227 69 LYS HB3 H 1.83 . 2 - 228 70 TYR H H 7.35 . 1 - 229 70 TYR HA H 4.44 . 1 - 230 70 TYR HB2 H 3.44 . 1 - 231 70 TYR HB3 H 3.44 . 1 - 232 71 GLY H H 7.55 . 1 - 233 71 GLY HA2 H 3.78 . 2 - 234 71 GLY HA3 H 3.85 . 2 - 235 72 ILE H H 7.17 . 1 - 236 72 ILE HA H 3.79 . 1 - 237 72 ILE HB H 1.53 . 1 - 238 73 ARG H H 8.60 . 1 - 239 73 ARG HA H 4.44 . 1 - 240 73 ARG HB2 H 1.63 . 2 - 241 73 ARG HB3 H 1.67 . 2 - 242 74 GLY H H 7.71 . 1 - 243 74 GLY HA2 H 3.79 . 2 - 244 74 GLY HA3 H 4.25 . 2 - 245 75 ILE H H 8.30 . 1 - 246 75 ILE HA H 4.74 . 1 - 247 75 ILE HB H 1.92 . 1 - 248 77 THR H H 7.80 . 1 - 249 77 THR HA H 4.93 . 1 - 250 77 THR HB H 3.90 . 1 - 251 78 LEU H H 9.30 . 1 - 252 78 LEU HA H 5.77 . 1 - 253 78 LEU HB2 H 1.70 . 2 - 254 78 LEU HB3 H 1.77 . 2 - 255 79 LEU H H 9.12 . 1 - 256 79 LEU HA H 5.14 . 1 - 257 79 LEU HB2 H 1.87 . 1 - 258 79 LEU HB3 H 1.87 . 1 - 259 80 LEU H H 8.89 . 1 - 260 80 LEU HA H 5.32 . 1 - 261 80 LEU HB2 H 1.96 . 1 - 262 80 LEU HB3 H 1.96 . 1 - 263 81 PHE H H 10.00 . 1 - 264 81 PHE HA H 5.20 . 1 - 265 81 PHE HB2 H 2.87 . 2 - 266 81 PHE HB3 H 2.93 . 2 - 267 82 LYS H H 8.82 . 1 - 268 82 LYS HA H 4.62 . 1 - 269 82 LYS HB2 H 1.62 . 2 - 270 82 LYS HB3 H 1.77 . 2 - 271 83 ASN H H 9.41 . 1 - 272 83 ASN HA H 4.62 . 1 - 273 83 ASN HB2 H 2.86 . 2 - 274 83 ASN HB3 H 3.13 . 2 - 275 84 GLY H H 9.62 . 1 - 276 84 GLY HA2 H 3.79 . 2 - 277 84 GLY HA3 H 4.40 . 2 - 278 85 GLU H H 7.88 . 1 - 279 85 GLU HA H 4.95 . 1 - 280 85 GLU HB2 H 1.96 . 2 - 281 85 GLU HB3 H 2.11 . 2 - 282 86 VAL H H 8.84 . 1 - 283 86 VAL HA H 3.16 . 1 - 284 86 VAL HB H 1.87 . 1 - 285 87 ALA H H 9.68 . 1 - 286 87 ALA HA H 4.53 . 1 - 287 87 ALA HB H 1.33 . 1 - 288 88 ALA H H 7.72 . 1 - 289 88 ALA HA H 4.64 . 1 - 290 88 ALA HB H 1.34 . 1 - 291 89 THR H H 8.55 . 1 - 292 89 THR HA H 5.16 . 1 - 293 89 THR HB H 3.84 . 1 - 294 90 LYS H H 9.05 . 1 - 295 90 LYS HA H 4.52 . 1 - 296 90 LYS HB2 H 1.22 . 1 - 297 90 LYS HB3 H 1.22 . 1 - 298 91 VAL H H 8.66 . 1 - 299 91 VAL HA H 4.60 . 1 - 300 91 VAL HB H 1.95 . 1 - 301 92 GLY H H 8.19 . 1 - 302 92 GLY HA2 H 3.65 . 2 - 303 92 GLY HA3 H 4.40 . 2 - 304 93 ALA H H 8.22 . 1 - 305 93 ALA HA H 3.99 . 1 - 306 93 ALA HB H 1.37 . 1 - 307 94 LYS H H 6.78 . 1 - 308 94 LYS HA H 4.71 . 1 - 309 94 LYS HB2 H 1.56 . 2 - 310 94 LYS HB3 H 1.61 . 2 - 311 95 SER H H 8.42 . 1 - 312 95 SER HA H 4.64 . 1 - 313 95 SER HB2 H 3.96 . 1 - 314 95 SER HB3 H 3.96 . 1 - 315 96 LYS H H 9.34 . 1 - 316 96 LYS HA H 3.83 . 1 - 317 96 LYS HB2 H 1.88 . 2 - 318 96 LYS HB3 H 1.96 . 2 - 319 97 GLY H H 8.83 . 1 - 320 97 GLY HA2 H 3.80 . 2 - 321 97 GLY HA3 H 3.96 . 2 - 322 98 GLN H H 7.76 . 1 - 323 98 GLN HA H 4.16 . 1 - 324 98 GLN HB2 H 2.30 . 2 - 325 98 GLN HB3 H 2.47 . 2 - 326 99 LEU H H 8.60 . 1 - 327 99 LEU HA H 4.12 . 1 - 328 99 LEU HB2 H 1.48 . 2 - 329 99 LEU HB3 H 1.91 . 2 - 330 100 LYS H H 8.76 . 1 - 331 100 LYS HA H 3.97 . 1 - 332 100 LYS HB2 H 1.83 . 2 - 333 100 LYS HB3 H 2.02 . 2 - 334 101 GLU H H 7.86 . 1 - 335 101 GLU HA H 4.08 . 1 - 336 101 GLU HB2 H 2.11 . 2 - 337 101 GLU HB3 H 2.16 . 2 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr6234.str.corr b/train_model/shifts/bmr6234.str.corr deleted file mode 100644 index 5afa3a7..0000000 --- a/train_model/shifts/bmr6234.str.corr +++ /dev/null @@ -1,927 +0,0 @@ -data_6234 - -#Corrected using PDB structure: 1THQA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 29 P CA 57.26 63.50 -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 25 D CB 40.51 45.62 -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -# 18 W N 117.71 129.57 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A 0.30 0.70 N/A -0.10 0.10 -# -#bmr6234.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr6234.str file): -#HA CA CB CO N HN -#N/A +0.50 +0.50 N/A -0.10 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A +/-0.14 +/-0.15 N/A +/-0.38 +/-0.07 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A 0.968 0.995 N/A 0.834 0.566 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A 0.738 0.729 N/A 1.922 0.365 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Chemical shifts of PagP in CYFOS-7 detergent -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Hwang Peter M. . - 2 Bishop Russell E. . - 3 Kay Lewis E. . - - stop_ - - _BMRB_accession_number 6234 - _BMRB_flat_file_name bmr6234.str - _Entry_type new - _Submission_date 2004-06-11 - _Accession_date 2004-06-11 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 117 - '15N chemical shifts' 117 - '13C chemical shifts' 232 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -The integral membrane enzyme PagP alternates between two dynamically distinct -states. -; - _Citation_status "in press" - _Citation_type journal - _MEDLINE_UI_code . - _PubMed_ID . - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Hwang Peter M. . - 2 Bishop Russell E. . - 3 Kay Lewis E. . - - stop_ - - _Journal_abbreviation "Proc. Natl. Acad. Sci. U. S. A." - _Journal_volume ? - _Journal_issue ? - _Page_first ? - _Page_last ? - _Year ? - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name "PagP in CYFOS-7" - _Abbreviation_common CYFOS-7 - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - "PagP in CYFOS-7" $PagP - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state "not present" - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_PagP - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common PagP - _Name_variant . - _Mol_thiol_state "not present" - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 169 - _Mol_residue_sequence -; -MNADEWMTTFRENIAQTWQQ -PEHYDLYIPAITWHARFAYD -KEKTDRYNERPWGGGFGLSR -WDEKGNWHGLYAMAFKDSWN -KWEPIAGYGWESTWRPLADE -NFHLGLGFTAGVTARDNWNY -IPLPVLLPLASVGYGPVTFQ -MTYIPGTYNNGNVYFAWMRF -QFLEHHHHHH -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 ASN 3 ALA 4 ASP 5 GLU - 6 TRP 7 MET 8 THR 9 THR 10 PHE - 11 ARG 12 GLU 13 ASN 14 ILE 15 ALA - 16 GLN 17 THR 18 TRP 19 GLN 20 GLN - 21 PRO 22 GLU 23 HIS 24 TYR 25 ASP - 26 LEU 27 TYR 28 ILE 29 PRO 30 ALA - 31 ILE 32 THR 33 TRP 34 HIS 35 ALA - 36 ARG 37 PHE 38 ALA 39 TYR 40 ASP - 41 LYS 42 GLU 43 LYS 44 THR 45 ASP - 46 ARG 47 TYR 48 ASN 49 GLU 50 ARG - 51 PRO 52 TRP 53 GLY 54 GLY 55 GLY - 56 PHE 57 GLY 58 LEU 59 SER 60 ARG - 61 TRP 62 ASP 63 GLU 64 LYS 65 GLY - 66 ASN 67 TRP 68 HIS 69 GLY 70 LEU - 71 TYR 72 ALA 73 MET 74 ALA 75 PHE - 76 LYS 77 ASP 78 SER 79 TRP 80 ASN - 81 LYS 82 TRP 83 GLU 84 PRO 85 ILE - 86 ALA 87 GLY 88 TYR 89 GLY 90 TRP - 91 GLU 92 SER 93 THR 94 TRP 95 ARG - 96 PRO 97 LEU 98 ALA 99 ASP 100 GLU - 101 ASN 102 PHE 103 HIS 104 LEU 105 GLY - 106 LEU 107 GLY 108 PHE 109 THR 110 ALA - 111 GLY 112 VAL 113 THR 114 ALA 115 ARG - 116 ASP 117 ASN 118 TRP 119 ASN 120 TYR - 121 ILE 122 PRO 123 LEU 124 PRO 125 VAL - 126 LEU 127 LEU 128 PRO 129 LEU 130 ALA - 131 SER 132 VAL 133 GLY 134 TYR 135 GLY - 136 PRO 137 VAL 138 THR 139 PHE 140 GLN - 141 MET 142 THR 143 TYR 144 ILE 145 PRO - 146 GLY 147 THR 148 TYR 149 ASN 150 ASN - 151 GLY 152 ASN 153 VAL 154 TYR 155 PHE - 156 ALA 157 TRP 158 MET 159 ARG 160 PHE - 161 GLN 162 PHE 163 LEU 164 GLU 165 HIS - 166 HIS 167 HIS 168 HIS 169 HIS 170 HIS - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-29 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1MM4 "A Chain A, Solution Nmr Structure Of The OuterMembrane Enzyme Pagp In Dpc Micelles" 100.00 170 100 100 1e-107 - PDB 1MM5 "A Chain A, Solution Nmr Structure Of The OuterMembrane Enzyme Pagp In Og Micelles" 100.00 170 100 100 1e-107 - DBJ BAA35265.1 "Hypothetical 18.4 kd protein in cspE5'region. [Escherichia coli K12]" 108.97 156 100 100 1e-96 - DBJ BAB34084.1 "hypothetical protein [Escherichia coliO157:H7]" 91.40 186 99 99 10e-101 - GenBank AAA67555.1 putative 91.40 186 100 100 10e-101 - GenBank AAB40822.1 "hypothetical protein [Escherichia coli]" 91.40 186 100 100 10e-101 - GenBank AAC73723.1 "orf, hypothetical protein; palmitoyltransferase for Lipid A, outer membrane integral protein[Escherichia coli K12]" 91.40 186 100 100 10e-101 - GenBank AAN86719.1 "CrcA [Escherichia coli]" 91.40 186 100 100 10e-101 - GenBank AAG54957.1 "orf, hypothetical protein [Escherichiacoli O157:H7 EDL933]" 91.40 186 99 99 10e-101 - PIR D64796 "crcA protein - Escherichia coli (strainK-12)" 91.40 186 100 100 10e-101 - PIR A85562 "hypothetical protein crcA [imported] -Escherichia coli (strain O157:H7, substrain EDL933)" 91.40 186 99 99 10e-101 - PIR E90711 "hypothetical protein ECs0661 [imported] -Escherichia coli (strain O157:H7, substrain RIMD0509952)" 91.40 186 99 99 10e-101 - REF NP_415155.1 "orf, hypothetical protein; palmitoyltransferase for Lipid A, outer membrane integral protein[Escherichia coli K12]" 91.40 186 100 100 10e-101 - REF NP_286349.1 "orf, hypothetical protein [Escherichiacoli O157:H7 EDL933]" 91.40 186 99 99 10e-101 - REF NP_308688.1 "hypothetical protein ECs0661[Escherichia coli O157:H7]" 91.40 186 99 99 10e-101 - REF NP_706587.1 "orf, conserved hypothetical protein[Shigella flexneri 2a str. 301]" 91.40 186 99 99 9e-99 - REF NP_752642.1 "CrcA protein [Escherichia coli CFT073]" 91.40 186 99 99 3e-99 - SWISS-PROT P37001 "CRCA_ECOLI CrcA protein" 91.40 186 100 100 10e-101 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $PagP "E. coli" 562 Eubacteria . Escherichia coli - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $PagP 'recombinant technology' . . . . . - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type micelle - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $PagP 1.0 mM "[U-13C; U-15N; U-2H]" - CYFOS-7 . mM . - - stop_ - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_spectrometer1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model INOVA - _Field_strength 600 - -save_ - - -save_spectrometer2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model INOVA - _Field_strength 800 - -save_ - - -####################### -# Sample conditions # -####################### - -save_Ex-cond_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 6.0 ? n/a - temperature 318 ? K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - water H 1 protons ppm 4.5819 direct internal ? ? ? ? - urea N 15 nitrogen ppm 78.98 indirect external ? ? ? ? - acetate C 13 'methyl carbon' ppm 25.85 indirect external ? ? ? ? - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_PagPin_CYFOS-7 - _Saveframe_category assigned_chemical_shifts - - _Details -; -The protein was uniformly deuterated (except at exchangeable sites). -Deuteration will change the chemical shift values. -; - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $Ex-cond_1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name "PagP in CYFOS-7" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 2 ASN CA C 52.52 0.1 1 - 2 2 ASN CB C 38.98 0.1 1 - 3 3 ALA N N 125.74 0.1 1 - 4 3 ALA H H 8.87 0.01 1 - 5 3 ALA CA C 55.46 0.1 1 - 6 3 ALA CB C 18.40 0.1 1 - 7 4 ASP N N 117.38 0.1 1 - 8 4 ASP H H 8.24 0.01 1 - 9 4 ASP CA C 57.38 0.1 1 - 10 4 ASP CB C 40.24 0.1 1 - 11 5 GLU N N 120.77 0.1 1 - 12 5 GLU H H 7.89 0.01 1 - 13 5 GLU CA C 58.81 0.1 1 - 14 5 GLU CB C 29.24 0.1 1 - 15 6 TRP N N 122.12 0.1 1 - 16 6 TRP H H 7.83 0.01 1 - 17 6 TRP CA C 60.94 0.1 1 - 18 6 TRP CB C 28.95 0.1 1 - 19 7 MET N N 118.89 0.1 1 - 20 7 MET H H 8.33 0.01 1 - 21 7 MET CA C 59.20 0.1 1 - 22 7 MET CB C 32.02 0.1 1 - 23 8 THR N N 116.77 0.1 1 - 24 8 THR H H 8.03 0.01 1 - 25 8 THR CA C 67.01 0.1 1 - 26 8 THR CB C 68.60 0.1 1 - 27 9 THR N N 119.88 0.1 1 - 28 9 THR H H 7.78 0.01 1 - 29 9 THR CA C 67.02 0.1 1 - 30 9 THR CB C 68.34 0.1 1 - 31 10 PHE N N 122.08 0.1 1 - 32 10 PHE H H 8.10 0.01 1 - 33 10 PHE CA C 61.09 0.1 1 - 34 10 PHE CB C 39.04 0.1 1 - 35 11 ARG N N 118.25 0.1 1 - 36 11 ARG H H 8.18 0.01 1 - 37 11 ARG CA C 60.26 0.1 1 - 38 11 ARG CB C 29.72 0.1 1 - 39 12 GLU N N 118.92 0.1 1 - 40 12 GLU H H 8.28 0.01 1 - 41 12 GLU CA C 59.06 0.1 1 - 42 12 GLU CB C 28.56 0.1 1 - 43 13 ASN N N 119.91 0.1 1 - 44 13 ASN H H 8.25 0.01 1 - 45 13 ASN CA C 55.67 0.1 1 - 46 13 ASN CB C 37.79 0.1 1 - 47 14 ILE N N 124.87 0.1 1 - 48 14 ILE H H 7.84 0.01 1 - 49 14 ILE CA C 66.33 0.1 1 - 50 14 ILE CB C 37.50 0.1 1 - 51 15 ALA N N 123.07 0.1 1 - 52 15 ALA H H 8.20 0.01 1 - 53 15 ALA CA C 55.94 0.1 1 - 54 15 ALA CB C 17.98 0.1 1 - 55 16 GLN N N 115.72 0.1 1 - 56 16 GLN H H 8.43 0.01 1 - 57 16 GLN CA C 58.80 0.1 1 - 58 16 GLN CB C 28.24 0.1 1 - 59 17 THR N N 116.44 0.1 1 - 60 17 THR H H 7.27 0.01 1 - 61 17 THR CA C 67.35 0.1 1 - 62 17 THR CB C 68.04 0.1 1 - 63 18 TRP N N 117.71 0.1 1 - 64 18 TRP H H 7.21 0.01 1 - 65 18 TRP CA C 58.70 0.1 1 - 66 18 TRP CB C 30.40 0.1 1 - 67 19 GLN N N 112.55 0.1 1 - 68 19 GLN H H 8.23 0.01 1 - 69 19 GLN CA C 58.09 0.1 1 - 70 19 GLN CB C 29.33 0.1 1 - 72 20 GLN H H 7.74 0.01 1 - 73 20 GLN CA C 53.06 0.1 1 - 74 20 GLN CB C 29.11 0.1 1 - 75 21 PRO CA C 63.79 0.1 1 - 76 21 PRO CB C 31.58 0.1 1 - 77 22 GLU N N 118.69 0.1 1 - 78 22 GLU H H 8.24 0.01 1 - 79 22 GLU CA C 56.33 0.1 1 - 80 22 GLU CB C 32.96 0.1 1 - 81 23 HIS N N 114.51 0.1 1 - 82 23 HIS H H 8.01 0.01 1 - 83 23 HIS CA C 54.08 0.1 1 - 84 23 HIS CB C 32.76 0.1 1 - 85 24 TYR N N 119.62 0.1 1 - 86 24 TYR H H 8.32 0.01 1 - 87 24 TYR CA C 55.88 0.1 1 - 88 24 TYR CB C 40.40 0.1 1 - 89 25 ASP N N 120.49 0.1 1 - 90 25 ASP H H 8.81 0.01 1 - 91 25 ASP CA C 55.94 0.1 1 - 92 25 ASP CB C 40.30 0.1 1 - 93 26 LEU N N 122.10 0.1 1 - 94 26 LEU H H 9.08 0.01 1 - 95 26 LEU CA C 53.74 0.1 1 - 96 26 LEU CB C 46.00 0.1 1 - 97 27 TYR N N 125.31 0.1 1 - 98 27 TYR H H 8.62 0.01 1 - 99 27 TYR CA C 57.48 0.1 1 - 100 27 TYR CB C 40.38 0.1 1 - 102 28 ILE H H 9.09 0.01 1 - 103 28 ILE CA C 57.33 0.1 1 - 106 37 PHE N N 120.71 0.1 1 - 107 37 PHE H H 7.98 0.01 1 - 108 37 PHE CA C 57.93 0.1 1 - 109 37 PHE CB C 38.62 0.1 1 - 110 38 ALA N N 124.48 0.1 1 - 111 38 ALA H H 7.75 0.01 1 - 112 38 ALA CA C 52.36 0.1 1 - 113 38 ALA CB C 19.42 0.1 1 - 114 39 TYR N N 119.27 0.1 1 - 115 39 TYR H H 7.68 0.01 1 - 116 39 TYR CA C 58.17 0.1 1 - 117 39 TYR CB C 38.42 0.1 1 - 118 40 ASP N N 122.11 0.1 1 - 119 40 ASP H H 8.00 0.01 1 - 120 40 ASP CA C 54.21 0.1 1 - 121 40 ASP CB C 41.06 0.1 1 - 122 41 LYS N N 122.12 0.1 1 - 123 41 LYS H H 7.90 0.01 1 - 124 41 LYS CA C 57.03 0.1 1 - 125 41 LYS CB C 32.39 0.1 1 - 126 42 GLU N N 120.13 0.1 1 - 127 42 GLU H H 8.19 0.01 1 - 128 42 GLU CA C 56.94 0.1 1 - 129 42 GLU CB C 29.69 0.1 1 - 130 43 LYS N N 121.52 0.1 1 - 131 43 LYS H H 7.93 0.01 1 - 132 43 LYS CA C 56.56 0.1 1 - 133 43 LYS CB C 32.46 0.1 1 - 134 44 THR N N 115.11 0.1 1 - 135 44 THR H H 7.89 0.01 1 - 136 44 THR CA C 62.02 0.1 1 - 137 44 THR CB C 69.83 0.1 1 - 138 45 ASP N N 122.90 0.1 1 - 139 45 ASP H H 8.11 0.01 1 - 140 45 ASP CA C 54.47 0.1 1 - 141 45 ASP CB C 41.18 0.1 1 - 142 46 ARG N N 120.93 0.1 1 - 143 46 ARG H H 8.00 0.01 1 - 144 46 ARG CA C 56.45 0.1 1 - 145 46 ARG CB C 30.45 0.1 1 - 146 47 TYR N N 120.71 0.1 1 - 147 47 TYR H H 7.98 0.01 1 - 148 47 TYR CA C 57.93 0.1 1 - 149 47 TYR CB C 38.62 0.1 1 - 150 48 ASN N N 120.52 0.1 1 - 151 48 ASN H H 8.18 0.01 1 - 152 48 ASN CA C 53.25 0.1 1 - 153 48 ASN CB C 39.49 0.1 1 - 155 49 GLU H H 8.17 0.01 1 - 158 54 GLY N N 103.96 0.1 1 - 159 54 GLY H H 8.04 0.01 1 - 160 54 GLY CA C 45.32 0.1 1 - 161 55 GLY N N 105.58 0.1 1 - 162 55 GLY H H 8.41 0.01 1 - 163 55 GLY CA C 46.87 0.1 1 - 164 56 PHE N N 119.01 0.1 1 - 165 56 PHE H H 8.81 0.01 1 - 166 56 PHE CA C 55.87 0.1 1 - 168 57 GLY N N 107.70 0.1 1 - 169 57 GLY H H 8.93 0.01 1 - 170 57 GLY CA C 47.12 0.1 1 - 171 58 LEU N N 118.05 0.1 1 - 172 58 LEU H H 8.93 0.01 1 - 173 58 LEU CA C 53.47 0.1 1 - 174 58 LEU CB C 45.59 0.1 1 - 175 59 SER N N 114.52 0.1 1 - 176 59 SER H H 8.66 0.01 1 - 177 59 SER CA C 57.91 0.1 1 - 178 59 SER CB C 66.01 0.1 1 - 179 60 ARG N N 116.71 0.1 1 - 180 60 ARG H H 8.73 0.01 1 - 181 60 ARG CA C 55.17 0.1 1 - 182 60 ARG CB C 32.58 0.1 1 - 183 61 TRP N N 121.02 0.1 1 - 184 61 TRP H H 8.26 0.01 1 - 185 61 TRP CA C 54.84 0.1 1 - 186 61 TRP CB C 30.10 0.1 1 - 187 62 ASP N N 123.49 0.1 1 - 188 62 ASP H H 9.28 0.01 1 - 189 62 ASP CA C 52.73 0.1 1 - 190 62 ASP CB C 41.86 0.1 1 - 191 63 GLU N N 118.70 0.1 1 - 192 63 GLU H H 9.00 0.01 1 - 193 63 GLU CA C 59.20 0.1 1 - 194 63 GLU CB C 28.63 0.1 1 - 195 64 LYS N N 119.50 0.1 1 - 196 64 LYS H H 8.02 0.01 1 - 197 64 LYS CA C 56.67 0.1 1 - 199 65 GLY N N 108.43 0.1 1 - 200 65 GLY H H 8.26 0.01 1 - 201 65 GLY CA C 44.93 0.1 1 - 202 66 ASN N N 120.85 0.1 1 - 203 66 ASN H H 8.36 0.01 1 - 204 66 ASN CA C 52.71 0.1 1 - 205 66 ASN CB C 38.42 0.1 1 - 206 67 TRP N N 123.24 0.1 1 - 207 67 TRP H H 7.59 0.01 1 - 208 67 TRP CA C 58.97 0.1 1 - 209 67 TRP CB C 30.61 0.1 1 - 210 68 HIS N N 122.89 0.1 1 - 211 68 HIS H H 7.22 0.01 1 - 212 68 HIS CA C 54.13 0.1 1 - 214 69 GLY N N 107.60 0.1 1 - 215 69 GLY H H 8.22 0.01 1 - 216 69 GLY CA C 44.26 0.1 1 - 217 70 LEU N N 122.50 0.1 1 - 218 70 LEU H H 8.82 0.01 1 - 219 70 LEU CA C 53.30 0.1 1 - 220 70 LEU CB C 45.49 0.1 1 - 221 71 TYR N N 119.63 0.1 1 - 222 71 TYR H H 8.53 0.01 1 - 223 71 TYR CA C 56.14 0.1 1 - 224 71 TYR CB C 41.71 0.1 1 - 225 72 ALA N N 120.31 0.1 1 - 226 72 ALA H H 8.62 0.01 1 - 227 72 ALA CA C 51.26 0.1 1 - 228 72 ALA CB C 21.12 0.1 1 - 229 73 MET N N 118.74 0.1 1 - 230 73 MET H H 9.11 0.01 1 - 231 73 MET CA C 54.00 0.1 1 - 232 73 MET CB C 38.43 0.1 1 - 233 74 ALA N N 120.05 0.1 1 - 234 74 ALA H H 8.41 0.01 1 - 235 74 ALA CA C 51.80 0.1 1 - 236 74 ALA CB C 22.67 0.1 1 - 238 75 PHE H H 7.84 0.01 1 - 241 78 SER N N 114.14 0.1 1 - 242 78 SER H H 8.44 0.01 1 - 243 78 SER CA C 61.01 0.1 1 - 244 78 SER CB C 62.60 0.1 1 - 245 79 TRP N N 123.72 0.1 1 - 246 79 TRP H H 8.38 0.01 1 - 247 79 TRP CA C 57.19 0.1 1 - 248 79 TRP CB C 28.16 0.1 1 - 249 80 ASN N N 116.13 0.1 1 - 250 80 ASN H H 8.34 0.01 1 - 251 80 ASN CA C 54.61 0.1 1 - 252 80 ASN CB C 37.66 0.1 1 - 253 81 LYS N N 120.09 0.1 1 - 254 81 LYS H H 8.12 0.01 1 - 255 81 LYS CA C 54.22 0.1 1 - 258 82 TRP H H 8.69 0.01 1 - 260 84 PRO CA C 60.78 0.1 1 - 261 84 PRO CB C 33.29 0.1 1 - 262 85 ILE N N 122.22 0.1 1 - 263 85 ILE H H 9.21 0.01 1 - 264 85 ILE CA C 60.63 0.1 1 - 265 85 ILE CB C 41.57 0.1 1 - 266 86 ALA N N 128.06 0.1 1 - 267 86 ALA H H 8.29 0.01 1 - 268 86 ALA CA C 50.36 0.1 1 - 270 87 GLY N N 107.04 0.1 1 - 271 87 GLY H H 7.73 0.01 1 - 272 87 GLY CA C 46.66 0.1 1 - 273 88 TYR N N 118.06 0.1 1 - 274 88 TYR H H 8.74 0.01 1 - 275 88 TYR CA C 54.55 0.1 1 - 277 89 GLY N N 120.46 0.1 1 - 278 89 GLY H H 9.45 0.01 1 - 279 89 GLY CA C 43.96 0.1 1 - 280 90 TRP N N 122.27 0.1 1 - 281 90 TRP H H 8.12 0.01 1 - 282 90 TRP CA C 55.16 0.1 1 - 283 90 TRP CB C 31.58 0.1 1 - 284 91 GLU N N 121.26 0.1 1 - 285 91 GLU H H 7.71 0.01 1 - 286 91 GLU CA C 55.35 0.1 1 - 287 91 GLU CB C 34.26 0.1 1 - 288 92 SER N N 122.13 0.1 1 - 289 92 SER H H 7.46 0.01 1 - 290 92 SER CA C 57.74 0.1 1 - 291 92 SER CB C 62.74 0.1 1 - 292 93 THR N N 123.65 0.1 1 - 293 93 THR H H 8.00 0.01 1 - 294 93 THR CA C 62.40 0.1 1 - 295 93 THR CB C 70.57 0.1 1 - 296 94 TRP N N 128.88 0.1 1 - 297 94 TRP H H 9.99 0.01 1 - 298 94 TRP CA C 58.20 0.1 1 - 299 94 TRP CB C 33.09 0.1 1 - 301 95 ARG H H 8.81 0.01 1 - 302 95 ARG CA C 53.54 0.1 1 - 303 95 ARG CB C 30.05 0.1 1 - 304 96 PRO CA C 63.94 0.1 1 - 305 96 PRO CB C 32.69 0.1 1 - 306 97 LEU N N 120.07 0.1 1 - 307 97 LEU H H 8.65 0.01 1 - 308 97 LEU CA C 53.26 0.1 1 - 309 97 LEU CB C 42.23 0.1 1 - 310 98 ALA N N 122.48 0.1 1 - 311 98 ALA H H 8.51 0.01 1 - 312 98 ALA CA C 54.61 0.1 1 - 313 98 ALA CB C 18.17 0.1 1 - 314 99 ASP N N 114.32 0.1 1 - 315 99 ASP H H 7.05 0.01 1 - 316 99 ASP CA C 53.27 0.1 1 - 317 99 ASP CB C 40.27 0.1 1 - 318 100 GLU N N 127.91 0.1 1 - 319 100 GLU H H 8.60 0.01 1 - 320 100 GLU CA C 57.70 0.1 1 - 321 100 GLU CB C 29.02 0.1 1 - 322 101 ASN N N 116.57 0.1 1 - 323 101 ASN H H 8.57 0.01 1 - 324 101 ASN CA C 54.75 0.1 1 - 325 101 ASN CB C 37.77 0.1 1 - 326 102 PHE N N 121.15 0.1 1 - 327 102 PHE H H 7.30 0.01 1 - 328 102 PHE CA C 58.06 0.1 1 - 329 102 PHE CB C 39.02 0.1 1 - 330 103 HIS N N 122.54 0.1 1 - 331 103 HIS H H 7.78 0.01 1 - 332 103 HIS CA C 52.42 0.1 1 - 333 103 HIS CB C 30.41 0.1 1 - 334 104 LEU N N 122.31 0.1 1 - 335 104 LEU H H 8.69 0.01 1 - 336 104 LEU CA C 54.35 0.1 1 - 338 105 GLY N N 111.37 0.1 1 - 339 105 GLY H H 8.88 0.01 1 - 340 105 GLY CA C 45.60 0.1 1 - 341 106 LEU N N 119.47 0.1 1 - 342 106 LEU H H 8.30 0.01 1 - 343 106 LEU CA C 54.22 0.1 1 - 345 107 GLY N N 113.66 0.1 1 - 346 107 GLY H H 9.49 0.01 1 - 347 107 GLY CA C 47.17 0.1 1 - 348 108 PHE N N 121.70 0.1 1 - 349 108 PHE H H 9.17 0.01 1 - 350 108 PHE CA C 56.33 0.1 1 - 351 108 PHE CB C 42.41 0.1 1 - 352 109 THR N N 113.14 0.1 1 - 353 109 THR H H 9.54 0.01 1 - 354 109 THR CA C 57.97 0.1 1 - 355 109 THR CB C 71.23 0.1 1 - 356 110 ALA N N 131.24 0.1 1 - 357 110 ALA H H 8.60 0.01 1 - 358 110 ALA CA C 49.91 0.1 1 - 360 111 GLY N N 108.91 0.1 1 - 361 111 GLY H H 8.97 0.01 1 - 362 111 GLY CA C 45.82 0.1 1 - 363 112 VAL N N 115.46 0.1 1 - 364 112 VAL H H 9.10 0.01 1 - 365 112 VAL CA C 59.49 0.1 1 - 366 112 VAL CB C 35.29 0.1 1 - 367 113 THR N N 117.08 0.1 1 - 368 113 THR H H 8.49 0.01 1 - 369 113 THR CA C 58.48 0.1 1 - 370 113 THR CB C 71.48 0.1 1 - 371 114 ALA N N 124.79 0.1 1 - 372 114 ALA H H 7.71 0.01 1 - 376 115 ARG H H 8.33 0.01 1 - 378 117 ASN H H 8.46 0.01 1 - 381 128 PRO CA C 62.44 0.1 1 - 382 128 PRO CB C 32.72 0.1 1 - 383 129 LEU N N 122.68 0.1 1 - 384 129 LEU H H 8.01 0.01 1 - 385 129 LEU CA C 54.06 0.1 1 - 386 129 LEU CB C 47.55 0.1 1 - 387 130 ALA N N 122.60 0.1 1 - 388 130 ALA H H 8.24 0.01 1 - 389 130 ALA CA C 51.56 0.1 1 - 390 130 ALA CB C 23.30 0.1 1 - 391 131 SER N N 112.91 0.1 1 - 392 131 SER H H 8.76 0.01 1 - 393 131 SER CA C 58.02 0.1 1 - 394 131 SER CB C 65.79 0.1 1 - 395 132 VAL N N 115.54 0.1 1 - 396 132 VAL H H 8.68 0.01 1 - 397 132 VAL CA C 59.90 0.1 1 - 399 133 GLY N N 111.37 0.1 1 - 400 133 GLY H H 8.88 0.01 1 - 401 133 GLY CA C 46.00 0.1 1 - 402 134 TYR N N 119.50 0.1 1 - 403 134 TYR H H 8.39 0.01 1 - 404 134 TYR CA C 57.06 0.1 1 - 407 135 GLY H H 8.77 0.01 1 - 408 135 GLY CA C 44.65 0.1 1 - 409 136 PRO CA C 64.15 0.1 1 - 410 136 PRO CB C 33.08 0.1 1 - 411 137 VAL N N 123.76 0.1 1 - 412 137 VAL H H 7.65 0.01 1 - 413 137 VAL CA C 62.23 0.1 1 - 414 137 VAL CB C 33.09 0.1 1 - 415 138 THR N N 122.87 0.1 1 - 416 138 THR H H 8.08 0.01 1 - 417 138 THR CA C 62.28 0.1 1 - 418 138 THR CB C 71.33 0.1 1 - 419 139 PHE N N 130.25 0.1 1 - 420 139 PHE H H 9.15 0.01 1 - 421 139 PHE CA C 57.12 0.1 1 - 422 139 PHE CB C 39.82 0.1 1 - 423 140 GLN N N 130.41 0.1 1 - 424 140 GLN H H 8.28 0.01 1 - 425 140 GLN CA C 53.58 0.1 1 - 426 140 GLN CB C 33.36 0.1 1 - 427 141 MET N N 119.87 0.1 1 - 428 141 MET H H 8.60 0.01 1 - 429 141 MET CA C 54.03 0.1 1 - 430 141 MET CB C 37.55 0.1 1 - 431 142 THR N N 112.74 0.1 1 - 432 142 THR H H 8.42 0.01 1 - 433 142 THR CA C 59.86 0.1 1 - 434 142 THR CB C 70.80 0.1 1 - 435 143 TYR N N 124.22 0.1 1 - 436 143 TYR H H 7.74 0.01 1 - 437 143 TYR CA C 55.94 0.1 1 - 438 143 TYR CB C 43.04 0.1 1 - 440 144 ILE H H 8.14 0.01 1 - 443 157 TRP N N 120.69 0.1 1 - 444 157 TRP H H 8.77 0.01 1 - 445 157 TRP CA C 55.89 0.1 1 - 446 157 TRP CB C 31.76 0.1 1 - 447 158 MET N N 116.88 0.1 1 - 448 158 MET H H 8.82 0.01 1 - 449 158 MET CA C 55.93 0.1 1 - 450 158 MET CB C 31.89 0.1 1 - 451 159 ARG N N 126.47 0.1 1 - 452 159 ARG H H 9.32 0.01 1 - 453 159 ARG CA C 53.92 0.1 1 - 454 159 ARG CB C 33.26 0.1 1 - 455 160 PHE N N 128.24 0.1 1 - 456 160 PHE H H 9.34 0.01 1 - 457 160 PHE CA C 56.08 0.1 1 - 458 160 PHE CB C 41.40 0.1 1 - 459 161 GLN N N 126.72 0.1 1 - 460 161 GLN H H 8.52 0.01 1 - 461 161 GLN CA C 55.76 0.1 1 - 462 161 GLN CB C 31.96 0.1 1 - 464 162 PHE H H 9.06 0.01 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr6248.str.corr b/train_model/shifts/bmr6248.str.corr deleted file mode 100644 index 92d412a..0000000 --- a/train_model/shifts/bmr6248.str.corr +++ /dev/null @@ -1,1811 +0,0 @@ -data_6248 - -#Corrected using PDB structure: 1YCQA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.02 0.24 0.20 N/A -1.59 -0.05 -# -#bmr6248.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr6248.str file): -#HA CA CB CO N HN -#N/A +0.22 +0.22 N/A -1.59 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 +/-0.14 +/-0.16 N/A +/-0.41 +/-0.06 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.877 0.971 0.995 N/A 0.854 0.677 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.147 0.653 0.724 N/A 1.836 0.283 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -NMR Structure of a Complex Between MDM2 and a Small Molecule Inhibitor -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Fry David C. . - 2 Emerson Stephen D. . - 3 Palme Stefan . . - 4 Vu Binh T. . - 5 Liu Chao M. . - 6 Podlaski Frank . . - - stop_ - - _BMRB_accession_number 6248 - _BMRB_flat_file_name bmr6248.str - _Entry_type new - _Submission_date 2004-06-23 - _Accession_date 2004-06-23 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 634 - '15N chemical shifts' 114 - '13C chemical shifts' 373 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -NMR Structure of a Complex Between MDM2 and a Small Molecule Inhibitor -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code . - _PubMed_ID . - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Fry David C. . - 2 Emerson Stephen D. . - 3 Palme Stefan . . - 4 Vu Binh T. . - 5 Liu Chao-Min . . - 6 Podlaski Frank . . - - stop_ - - _Journal_abbreviation "J. Biomol. NMR" - _Journal_volume 30 - _Journal_issue 2 - _Page_first 163 - _Page_last 173 - _Year 2004 - - loop_ - _Keyword - - MDM2 - "protein-protein interaction" - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_MDM2 - _Saveframe_category molecular_system - - _Mol_system_name MDM2 - _Abbreviation_common MDM2 - _Enzyme_commission_number 6.3.2.- - - loop_ - _Mol_system_component_name - _Mol_label - - MDM2 $MDM2 - "IMY ligand" $IMY - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'all free' - - loop_ - _Biological_function - - "ubiquitin-protein ligase" - - stop_ - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1TTV . . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_MDM2 - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "Double minute 2 protein" - _Name_variant "humanized-Xenopus MDM2" - _Abbreviation_common MDM2 - _Mol_thiol_state 'all free' - _Details -; -This is the Xenopus sequence which has been humanized via the following -mutations: I50L, P92H, L95I. -; - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 107 - _Mol_residue_sequence -; -NHISTSDQEKLVQPTPLLLS -LLKSAGAQKETFTMKEVLYH -LGQYIMAKQLYDEKQQHIVH -CSNDPLGELFGVQEFSVKEH -RRIYAMISRNLVSANVKESS -EDIFGNV -; - - loop_ - _Residue_seq_code - _Residue_author_seq_code - _Residue_label - - 1 13 ASN 2 14 HIS 3 15 ILE 4 16 SER 5 17 THR - 6 18 SER 7 19 ASP 8 20 GLN 9 21 GLU 10 22 LYS - 11 23 LEU 12 24 VAL 13 25 GLN 14 26 PRO 15 27 THR - 16 28 PRO 17 29 LEU 18 30 LEU 19 31 LEU 20 32 SER - 21 33 LEU 22 34 LEU 23 35 LYS 24 36 SER 25 37 ALA - 26 38 GLY 27 39 ALA 28 40 GLN 29 41 LYS 30 42 GLU - 31 43 THR 32 44 PHE 33 45 THR 34 46 MET 35 47 LYS - 36 48 GLU 37 49 VAL 38 50 LEU 39 51 TYR 40 52 HIS - 41 53 LEU 42 54 GLY 43 55 GLN 44 56 TYR 45 57 ILE - 46 58 MET 47 59 ALA 48 60 LYS 49 61 GLN 50 62 LEU - 51 63 TYR 52 64 ASP 53 65 GLU 54 66 LYS 55 67 GLN - 56 68 GLN 57 69 HIS 58 70 ILE 59 71 VAL 60 72 HIS - 61 73 CYS 62 74 SER 63 75 ASN 64 76 ASP 65 77 PRO - 66 78 LEU 67 79 GLY 68 80 GLU 69 81 LEU 70 82 PHE - 71 83 GLY 72 84 VAL 73 85 GLN 74 86 GLU 75 87 PHE - 76 88 SER 77 89 VAL 78 90 LYS 79 91 GLU 80 92 HIS - 81 93 ARG 82 94 ARG 83 95 ILE 84 96 TYR 85 97 ALA - 86 98 MET 87 99 ILE 88 100 SER 89 101 ARG 90 102 ASN - 91 103 LEU 92 104 VAL 93 105 SER 94 106 ALA 95 107 ASN - 96 108 VAL 97 109 LYS 98 110 GLU 99 111 SER 100 112 SER - 101 113 GLU 102 114 ASP 103 115 ILE 104 116 PHE 105 117 GLY - 106 118 ASN 107 119 VAL - - stop_ - - _Sequence_homology_query_date 2005-09-22 - _Sequence_homology_query_revised_last_date 2005-09-01 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1TTV "A Chain A, Nmr Structure Of A Complex BetweenMdm2 And A Small Molecule Inhibitor" 100.00 107 100 100 5e-55 - - stop_ - -save_ - - - ############# - # Ligands # - ############# - -save_IMY - _Saveframe_category ligand - - _Mol_type non-polymer - _Name_common -; -1-{[4,5-BIS(4-CHLOROPHENYL)-2-(2-ISOPROPOXY-4-METHOXYPHENYL)- -4,5-DIHYDRO-1H-IMIDAZOL-1-YL]CARBONYL}PIPERAZINE or -CIS-[4,5-BIS-(4-CHLOROPHENYL)-2-(2-ISOPROPOXY-4-METHOXYPHENYL)- -4,5-DIHYD ROIMIDAZOL-1-YL]-PIPERAZIN-1-YL-METHANONE -; - _Abbreviation_common IMY - _Name_IUPAC . - _BMRB_code IMY - _PDB_code ? - _Mol_empirical_formula 'C30 H32 N4 O3 CL2' - _Mol_charge 0 - _Mol_paramagnetic no - _Mol_aromatic yes - _Details . - - loop_ - _Atom_name - _PDB_atom_name - _Atom_type - _Atom_chirality - _Atom_charge - _Atom_oxidation_number - _Atom_unpaired_electrons - - C1 ? C ? 0 ? ? - N2 ? N ? 0 ? ? - C3 ? C ? 0 ? ? - C4 ? C ? 0 ? ? - N5 ? N ? 0 ? ? - C13 ? C ? 0 ? ? - C14 ? C ? 0 ? ? - C15 ? C ? 0 ? ? - C16 ? C ? 0 ? ? - C17 ? C ? 0 ? ? - C18 ? C ? 0 ? ? - CL16 ? CL ? 0 ? ? - C20 ? C ? 0 ? ? - C21 ? C ? 0 ? ? - C22 ? C ? 0 ? ? - C23 ? C ? 0 ? ? - C24 ? C ? 0 ? ? - C19 ? C ? 0 ? ? - CL22 ? CL ? 0 ? ? - C28 ? C ? 0 ? ? - C29 ? C ? 0 ? ? - C34 ? C ? 0 ? ? - C25 ? C ? 0 ? ? - C26 ? C ? 0 ? ? - C27 ? C ? 0 ? ? - O3 ? O ? 0 ? ? - C31 ? C ? 0 ? ? - C32 ? C ? 0 ? ? - C33 ? C ? 0 ? ? - O2 ? O ? 0 ? ? - C30 ? C ? 0 ? ? - H30 ? H ? 0 ? ? - 1H30 ? H ? 0 ? ? - 2H30 ? H ? 0 ? ? - H26 ? H ? 0 ? ? - H25 ? H ? 0 ? ? - H31 ? H ? 0 ? ? - 1H32 ? H ? 0 ? ? - 2H32 ? H ? 0 ? ? - 3H32 ? H ? 0 ? ? - 1H33 ? H ? 0 ? ? - 2H33 ? H ? 0 ? ? - 3H33 ? H ? 0 ? ? - H28 ? H ? 0 ? ? - H4 ? H ? 0 ? ? - H3 ? H ? 0 ? ? - H18 ? H ? 0 ? ? - H17 ? H ? 0 ? ? - H15 ? H ? 0 ? ? - H14 ? H ? 0 ? ? - H20 ? H ? 0 ? ? - H21 ? H ? 0 ? ? - H23 ? H ? 0 ? ? - H24 ? H ? 0 ? ? - - stop_ - - loop_ - _Bond_order - _Bond_atom_one_atom_name - _Bond_atom_two_atom_name - _PDB_bond_atom_one_atom_name - _PDB_bond_atom_two_atom_name - - SING C1 N2 ? ? - SING C1 N5 ? ? - SING C1 C34 ? ? - SING N2 C3 ? ? - SING C3 C4 ? ? - SING C3 C13 ? ? - SING C3 H3 ? ? - SING C4 N5 ? ? - SING C4 C19 ? ? - SING C4 H4 ? ? - DOUB C13 C14 ? ? - SING C13 C18 ? ? - SING C14 C15 ? ? - SING C14 H14 ? ? - DOUB C15 C16 ? ? - SING C15 H15 ? ? - SING C16 C17 ? ? - DOUB C17 C18 ? ? - SING C17 H17 ? ? - SING C18 H18 ? ? - DOUB C20 C21 ? ? - SING C20 C19 ? ? - SING C20 H20 ? ? - SING C21 C22 ? ? - SING C21 H21 ? ? - DOUB C22 C23 ? ? - SING C23 C24 ? ? - SING C23 H23 ? ? - DOUB C24 C19 ? ? - SING C24 H24 ? ? - SING C28 C29 ? ? - DOUB C28 C27 ? ? - SING C28 H28 ? ? - DOUB C29 C34 ? ? - SING C29 O3 ? ? - SING C34 C25 ? ? - DOUB C25 C26 ? ? - SING C25 H25 ? ? - SING C26 C27 ? ? - SING C26 H26 ? ? - SING C27 O2 ? ? - SING O3 C31 ? ? - SING C31 C32 ? ? - SING C31 C33 ? ? - SING C31 H31 ? ? - SING C32 H321 ? ? - SING C32 H322 ? ? - SING C32 H323 ? ? - SING C33 H331 ? ? - SING C33 H332 ? ? - SING C33 H333 ? ? - SING O2 C30 ? ? - SING C30 H30 ? ? - SING C30 H301 ? ? - SING C30 H302 ? ? - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $MDM2 "African clawed frog" 8355 Eukaryota Metazoa Xenopus laevis - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_type - _Vector_name - - $MDM2 'recombinant technology' "E. coli" Escherichia coli BL21 plasmid "pUBS 520" - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_Sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $MDM2 0.6 mM "[U-13C; U-15N]" - $IMY 0.6 mM . - MES 50 mM "[d-13]" - KCl 150 mM . - DTT 50 mM "[d-10]" - NaN3 1.5 mM . - D2O 8 % . - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_Felix - _Saveframe_category software - - _Name Felix - _Version 2000 - - loop_ - _Task - - "Data processing" - - stop_ - - _Details Accelrys - -save_ - - -save_NMRView - _Saveframe_category software - - _Name NMRView - _Version 5.0.3 - - loop_ - _Task - - "Data analysis" - - stop_ - - _Details "Johnson and Blevins" - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model Inova - _Field_strength 600 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -1H-15N-HSQC -1H-1H-15N-NOESY-HSQC -1H-1H-15N-TOCSY-HSQC -1H-1H-13C-HCCH-TOCSY -HNCACB -CBCACONH -13C/15N-filtered-1H-1H-NOESY -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_Condition_1 - _Saveframe_category sample_conditions - - _Details "630uL sample in a Wilmad 535-PP tube." - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 7.0 0.02 n/a - temperature 293 0.1 K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.00 external direct cylindrical external parallel 1.0 - DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 - DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique (geminal atoms and geminal methyl # -# groups with identical chemical shifts # -# are assumed to be assigned to # -# stereospecific atoms) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. Tyr HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons or Trp HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_Chemical_shifts_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $Sample_1 - - stop_ - - _Sample_conditions_label $Condition_1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name MDM2 - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 2 HIS N N 119.93 0.2 1 - 2 2 HIS H H 8.20 0.02 1 - 3 2 HIS CA C 56.13 0.2 1 - 4 2 HIS HA H 4.60 0.02 1 - 5 2 HIS CB C 30.82 0.2 1 - 6 2 HIS HB2 H 3.09 0.02 1 - 7 2 HIS HB3 H 3.09 0.02 1 - 8 3 ILE N N 122.74 0.2 1 - 9 3 ILE H H 8.16 0.02 1 - 10 3 ILE CA C 60.63 0.2 1 - 11 3 ILE HA H 4.19 0.02 1 - 13 3 ILE HB H 1.84 0.02 1 - 14 3 ILE CG1 C 27.28 0.2 1 - 15 3 ILE HG12 H 1.40 0.02 1 - 16 3 ILE HG13 H 1.12 0.02 1 - 17 3 ILE CG2 C 17.44 0.2 1 - 18 3 ILE HG2 H 0.86 0.02 1 - 19 3 ILE CD1 C 13.06 0.2 1 - 20 3 ILE HD1 H 0.80 0.02 1 - 21 4 SER N N 120.96 0.2 1 - 22 4 SER H H 8.64 0.02 1 - 23 4 SER CA C 57.82 0.2 1 - 24 4 SER HA H 4.57 0.02 1 - 25 5 THR N N 116.46 0.2 1 - 26 5 THR H H 8.40 0.02 1 - 27 5 THR CA C 62.88 0.2 1 - 28 5 THR HA H 4.34 0.02 1 - 29 5 THR CB C 69.63 0.2 1 - 30 5 THR HB H 4.31 0.02 1 - 31 5 THR CG2 C 21.82 0.2 1 - 32 5 THR HG2 H 1.23 0.02 1 - 33 6 SER N N 117.31 0.2 1 - 34 6 SER H H 8.35 0.02 1 - 35 6 SER CA C 58.38 0.2 1 - 36 6 SER HA H 4.45 0.02 1 - 38 6 SER HB2 H 3.82 0.02 1 - 39 6 SER HB3 H 3.82 0.02 1 - 40 7 ASP N N 122.46 0.2 1 - 41 7 ASP H H 8.33 0.02 1 - 42 7 ASP CA C 55.01 0.2 1 - 43 7 ASP HB2 H 2.72 0.02 1 - 44 7 ASP HB3 H 2.72 0.02 1 - 45 8 GLN N N 119.37 0.2 1 - 46 8 GLN H H 8.22 0.02 1 - 47 8 GLN CA C 56.70 0.2 1 - 48 8 GLN HA H 4.27 0.02 1 - 49 8 GLN CB C 29.47 0.2 1 - 50 8 GLN HB2 H 2.10 0.02 1 - 51 8 GLN HB3 H 2.21 0.02 1 - 52 8 GLN CG C 34.94 0.2 1 - 53 8 GLN HG2 H 2.45 0.02 1 - 54 8 GLN HG3 H 2.40 0.02 1 - 55 8 GLN NE2 N 114.21 0.2 1 - 56 8 GLN HE21 H 7.56 0.02 2 - 57 8 GLN HE22 H 6.89 0.02 2 - 58 9 GLU N N 119.46 0.2 1 - 59 9 GLU H H 8.20 0.02 1 - 60 9 GLU CA C 56.13 0.2 1 - 61 9 GLU HA H 4.41 0.02 1 - 62 9 GLU CB C 30.82 0.2 1 - 63 9 GLU HB2 H 1.96 0.02 1 - 64 9 GLU HB3 H 2.20 0.02 1 - 65 9 GLU CG C 36.58 0.2 1 - 66 9 GLU HG2 H 2.38 0.02 1 - 67 9 GLU HG3 H 2.30 0.02 1 - 68 10 LYS N N 121.90 0.2 1 - 69 10 LYS H H 7.87 0.02 1 - 70 10 LYS CA C 56.13 0.2 1 - 71 10 LYS HA H 4.25 0.02 1 - 72 10 LYS CB C 33.07 0.2 1 - 73 10 LYS HB2 H 1.85 0.02 1 - 74 10 LYS HB3 H 1.85 0.02 1 - 75 10 LYS CG C 25.10 0.2 1 - 76 10 LYS HG2 H 1.50 0.02 1 - 77 10 LYS HG3 H 1.47 0.02 1 - 78 10 LYS CD C 29.47 0.2 1 - 79 10 LYS HD2 H 1.73 0.02 1 - 80 10 LYS HD3 H 1.73 0.02 1 - 81 10 LYS CE C 42.60 0.2 1 - 82 10 LYS HE2 H 3.02 0.02 1 - 83 10 LYS HE3 H 3.02 0.02 1 - 84 11 LEU N N 123.59 0.2 1 - 85 11 LEU H H 8.33 0.02 1 - 86 11 LEU CA C 54.45 0.2 1 - 87 11 LEU HA H 4.76 0.02 1 - 88 11 LEU CB C 42.64 0.2 1 - 89 11 LEU HB2 H 1.35 0.02 1 - 90 11 LEU HB3 H 1.72 0.02 1 - 91 11 LEU CG C 27.28 0.2 1 - 92 11 LEU HG H 1.68 0.02 1 - 93 11 LEU CD1 C 25.64 0.2 1 - 94 11 LEU HD1 H 0.88 0.02 1 - 95 11 LEU CD2 C 23.45 0.2 1 - 96 11 LEU HD2 H 0.78 0.02 1 - 97 12 VAL N N 116.56 0.2 1 - 98 12 VAL H H 9.65 0.02 1 - 99 12 VAL CA C 58.95 0.2 1 - 100 12 VAL HA H 4.81 0.02 1 - 101 12 VAL CB C 35.32 0.2 1 - 102 12 VAL HB H 2.20 0.02 1 - 103 12 VAL CG1 C 21.82 0.2 1 - 104 12 VAL HG1 H 0.90 0.02 1 - 105 12 VAL CG2 C 18.53 0.2 1 - 106 12 VAL HG2 H 0.74 0.02 1 - 108 13 GLN H H 8.99 0.02 1 - 109 13 GLN CA C 51.63 0.2 1 - 110 13 GLN HA H 5.27 0.02 1 - 111 13 GLN CB C 30.82 0.2 1 - 112 13 GLN HB2 H 2.20 0.02 1 - 113 13 GLN HB3 H 1.99 0.02 1 - 114 13 GLN CG C 33.84 0.2 1 - 115 13 GLN HG2 H 2.36 0.02 1 - 116 13 GLN HG3 H 2.36 0.02 1 - 117 13 GLN NE2 N 113.18 0.2 1 - 118 13 GLN HE21 H 7.56 0.02 2 - 119 13 GLN HE22 H 6.94 0.02 2 - 120 14 PRO CA C 62.32 0.2 1 - 121 14 PRO HA H 5.05 0.02 1 - 122 14 PRO CB C 32.51 0.2 1 - 123 14 PRO HB2 H 2.01 0.02 1 - 124 14 PRO HB3 H 2.01 0.02 1 - 125 14 PRO CG C 27.83 0.2 1 - 126 14 PRO HG2 H 1.92 0.02 2 - 127 14 PRO HG3 H 1.50 0.02 2 - 128 14 PRO CD C 51.07 0.2 1 - 129 14 PRO HD2 H 3.82 0.02 1 - 130 14 PRO HD3 H 4.18 0.02 1 - 132 15 THR H H 8.06 0.02 1 - 133 15 THR CA C 61.20 0.2 1 - 134 15 THR HA H 4.36 0.02 1 - 135 15 THR CB C 67.38 0.2 1 - 136 15 THR CG2 C 22.36 0.2 1 - 137 15 THR HG2 H 1.27 0.02 1 - 138 16 PRO CA C 66.82 0.2 1 - 139 16 PRO HA H 4.17 0.02 1 - 140 16 PRO CB C 32.51 0.2 1 - 141 16 PRO HB2 H 1.93 0.02 1 - 142 16 PRO HB3 H 2.43 0.02 1 - 143 16 PRO CG C 27.83 0.2 1 - 144 16 PRO HG2 H 2.04 0.02 1 - 145 16 PRO HG3 H 2.21 0.02 1 - 146 16 PRO CD C 50.51 0.2 1 - 147 16 PRO HD2 H 3.88 0.02 2 - 148 16 PRO HD3 H 3.81 0.02 2 - 149 17 LEU N N 118.06 0.2 1 - 150 17 LEU H H 8.36 0.02 1 - 151 17 LEU CA C 57.82 0.2 1 - 152 17 LEU HA H 4.21 0.02 1 - 153 17 LEU CB C 41.51 0.2 1 - 154 17 LEU HB2 H 1.64 0.02 2 - 155 17 LEU HB3 H 1.61 0.02 2 - 156 17 LEU CG C 27.83 0.2 1 - 157 17 LEU HG H 1.46 0.02 1 - 158 17 LEU CD1 C 23.45 0.2 1 - 159 17 LEU HD1 H 0.91 0.02 1 - 160 17 LEU CD2 C 24.55 0.2 1 - 161 17 LEU HD2 H 0.85 0.02 1 - 162 18 LEU N N 120.03 0.2 1 - 163 18 LEU H H 7.57 0.02 1 - 164 18 LEU CA C 57.26 0.2 1 - 165 18 LEU HA H 4.03 0.02 1 - 166 18 LEU CB C 40.38 0.2 1 - 167 18 LEU HB2 H 2.03 0.02 1 - 168 18 LEU HB3 H 1.40 0.02 1 - 169 18 LEU CG C 28.01 0.2 1 - 170 18 LEU HG H 1.37 0.02 1 - 171 18 LEU CD1 C 21.26 0.2 2 - 172 18 LEU HD1 H 0.91 0.02 2 - 173 18 LEU CD2 C 23.45 0.2 2 - 174 18 LEU HD2 H 0.85 0.02 2 - 175 19 LEU N N 119.93 0.2 1 - 176 19 LEU H H 9.08 0.02 1 - 177 19 LEU CA C 58.38 0.2 1 - 178 19 LEU HA H 3.82 0.02 1 - 179 19 LEU CB C 41.51 0.2 1 - 180 19 LEU HB2 H 1.96 0.02 1 - 181 19 LEU HB3 H 1.45 0.02 1 - 182 19 LEU CG C 26.73 0.2 1 - 183 19 LEU HG H 1.63 0.02 1 - 184 19 LEU CD1 C 25.64 0.2 1 - 185 19 LEU HD1 H 1.06 0.02 1 - 186 19 LEU CD2 C 24.00 0.2 1 - 187 19 LEU HD2 H 1.18 0.02 1 - 188 20 SER N N 112.81 0.2 1 - 189 20 SER H H 8.11 0.02 1 - 190 20 SER CA C 61.76 0.2 1 - 191 20 SER HA H 4.12 0.02 1 - 192 20 SER CB C 63.44 0.2 1 - 193 20 SER HB2 H 3.95 0.02 1 - 194 20 SER HB3 H 3.95 0.02 1 - 195 21 LEU N N 123.49 0.2 1 - 196 21 LEU H H 7.32 0.02 1 - 197 21 LEU CA C 58.38 0.2 1 - 198 21 LEU HA H 3.95 0.02 1 - 199 21 LEU CB C 40.38 0.2 1 - 200 21 LEU HB2 H 1.55 0.02 1 - 201 21 LEU HB3 H 0.85 0.02 1 - 202 21 LEU CG C 27.28 0.2 1 - 203 21 LEU HG H 1.46 0.02 1 - 204 21 LEU CD1 C 26.19 0.2 1 - 205 21 LEU HD1 H 0.37 0.02 1 - 206 21 LEU CD2 C 23.45 0.2 1 - 207 21 LEU HD2 H 0.31 0.02 1 - 208 22 LEU N N 118.25 0.2 1 - 209 22 LEU H H 7.98 0.02 1 - 210 22 LEU CA C 57.82 0.2 1 - 211 22 LEU HA H 3.71 0.02 1 - 212 22 LEU CB C 39.26 0.2 1 - 213 22 LEU HB2 H 0.89 0.02 1 - 214 22 LEU HB3 H 1.78 0.02 1 - 215 22 LEU CG C 26.19 0.2 1 - 216 22 LEU HG H 1.82 0.02 1 - 217 22 LEU CD1 C 22.91 0.2 1 - 218 22 LEU HD1 H 0.57 0.02 1 - 219 22 LEU CD2 C 26.19 0.2 1 - 220 22 LEU HD2 H 0.10 0.02 1 - 221 23 LYS N N 118.90 0.2 1 - 222 23 LYS H H 8.83 0.02 1 - 223 23 LYS CA C 59.51 0.2 1 - 224 23 LYS HA H 4.39 0.02 1 - 225 23 LYS CB C 31.95 0.2 1 - 226 23 LYS HB2 H 1.92 0.02 1 - 227 23 LYS HB3 H 1.92 0.02 1 - 228 23 LYS CG C 25.64 0.2 1 - 229 23 LYS HG2 H 1.67 0.02 1 - 230 23 LYS HG3 H 1.40 0.02 1 - 231 23 LYS CD C 29.70 0.2 1 - 232 23 LYS HD2 H 1.68 0.02 1 - 233 23 LYS HD3 H 1.68 0.02 1 - 234 23 LYS CE C 41.50 0.2 1 - 235 23 LYS HE2 H 3.01 0.02 2 - 236 23 LYS HE3 H 2.87 0.02 2 - 237 24 SER N N 118.71 0.2 1 - 238 24 SER H H 8.11 0.02 1 - 239 24 SER CA C 61.76 0.2 1 - 240 24 SER HA H 4.38 0.02 1 - 241 24 SER CB C 62.88 0.2 1 - 242 24 SER HB2 H 4.31 0.02 2 - 243 24 SER HB3 H 4.22 0.02 2 - 244 25 ALA N N 121.71 0.2 1 - 245 25 ALA H H 7.74 0.02 1 - 246 25 ALA CA C 52.20 0.2 1 - 247 25 ALA HA H 4.55 0.02 1 - 249 25 ALA HB H 1.71 0.02 1 - 250 26 GLY N N 105.87 0.2 1 - 251 26 GLY H H 7.82 0.02 1 - 252 26 GLY CA C 44.88 0.2 1 - 253 26 GLY HA2 H 4.64 0.02 1 - 254 26 GLY HA3 H 3.77 0.02 1 - 255 27 ALA N N 123.59 0.2 1 - 256 27 ALA H H 7.98 0.02 1 - 257 27 ALA CA C 53.32 0.2 1 - 258 27 ALA HA H 4.10 0.02 1 - 259 27 ALA CB C 19.01 0.2 1 - 260 27 ALA HB H 0.77 0.02 1 - 261 28 GLN N N 120.49 0.2 1 - 262 28 GLN H H 9.02 0.02 1 - 263 28 GLN CA C 55.01 0.2 1 - 264 28 GLN HA H 4.61 0.02 1 - 265 28 GLN CB C 30.26 0.2 1 - 266 28 GLN HB2 H 2.42 0.02 1 - 267 28 GLN HB3 H 1.85 0.02 1 - 268 28 GLN CG C 33.85 0.2 1 - 269 28 GLN HG2 H 2.48 0.02 1 - 270 28 GLN HG3 H 2.37 0.02 1 - 271 28 GLN NE2 N 114.40 0.2 1 - 272 28 GLN HE21 H 7.49 0.02 2 - 273 28 GLN HE22 H 6.88 0.02 2 - 274 29 LYS N N 117.21 0.2 1 - 275 29 LYS H H 7.10 0.02 1 - 276 29 LYS CA C 55.01 0.2 1 - 277 29 LYS HA H 4.53 0.02 1 - 278 29 LYS CB C 34.20 0.2 1 - 279 29 LYS HB2 H 1.52 0.02 1 - 280 29 LYS HB3 H 1.76 0.02 1 - 281 29 LYS CG C 23.90 0.2 1 - 282 29 LYS HG2 H 0.94 0.02 1 - 283 29 LYS HG3 H 1.17 0.02 1 - 284 29 LYS CD C 30.02 0.2 1 - 285 29 LYS HD2 H 1.60 0.02 1 - 286 29 LYS HD3 H 1.60 0.02 1 - 287 29 LYS CE C 41.85 0.2 1 - 288 29 LYS HE2 H 2.96 0.02 2 - 289 29 LYS HE3 H 2.88 0.02 2 - 290 30 GLU N N 113.09 0.2 1 - 291 30 GLU H H 8.12 0.02 1 - 292 30 GLU CA C 56.70 0.2 1 - 293 30 GLU HA H 4.56 0.02 1 - 294 30 GLU CB C 31.39 0.2 1 - 295 30 GLU HB2 H 2.25 0.02 1 - 296 30 GLU HB3 H 1.87 0.02 1 - 297 30 GLU CG C 37.13 0.2 1 - 298 30 GLU HG2 H 2.24 0.02 2 - 299 30 GLU HG3 H 2.21 0.02 2 - 300 31 THR N N 109.81 0.2 1 - 301 31 THR H H 6.83 0.02 1 - 302 31 THR CA C 60.07 0.2 1 - 303 31 THR HA H 4.79 0.02 1 - 304 31 THR CB C 71.32 0.2 1 - 305 31 THR HB H 4.00 0.02 1 - 306 31 THR CG2 C 21.82 0.2 1 - 307 31 THR HG2 H 1.14 0.02 1 - 308 32 PHE N N 118.15 0.2 1 - 309 32 PHE H H 8.47 0.02 1 - 310 32 PHE CA C 57.26 0.2 1 - 311 32 PHE HA H 5.09 0.02 1 - 312 32 PHE CB C 46.57 0.2 1 - 313 32 PHE HB2 H 3.60 0.02 1 - 314 32 PHE HB3 H 2.30 0.02 1 - 315 32 PHE CD1 C 131.55 0.2 1 - 316 32 PHE HD1 H 7.00 0.02 1 - 317 32 PHE CD2 C 131.55 0.2 1 - 318 32 PHE HD2 H 7.00 0.02 1 - 319 32 PHE CE1 C 131.00 0.2 1 - 320 32 PHE HE1 H 7.00 0.02 1 - 321 32 PHE CE2 C 131.00 0.2 1 - 322 32 PHE HE2 H 7.00 0.02 1 - 323 32 PHE CZ C 130.18 0.2 1 - 324 32 PHE HZ H 6.92 0.02 1 - 325 33 THR N N 111.40 0.2 1 - 326 33 THR H H 9.01 0.02 1 - 327 33 THR CA C 60.63 0.2 1 - 328 33 THR HA H 5.21 0.02 1 - 329 33 THR CB C 71.32 0.2 1 - 330 33 THR HB H 4.77 0.02 1 - 331 33 THR CG2 C 22.36 0.2 1 - 332 33 THR HG2 H 1.28 0.02 1 - 333 34 MET N N 122.09 0.2 1 - 334 34 MET H H 9.38 0.02 1 - 335 34 MET CA C 57.82 0.2 1 - 336 34 MET HA H 4.36 0.02 1 - 337 34 MET CB C 30.82 0.2 1 - 338 34 MET HB2 H 2.21 0.02 1 - 339 34 MET HB3 H 2.21 0.02 1 - 340 34 MET CG C 30.56 0.2 1 - 341 34 MET HG2 H 2.69 0.02 1 - 342 34 MET HG3 H 2.69 0.02 1 - 343 34 MET CE C 16.76 0.2 1 - 344 34 MET HE H 2.08 0.02 1 - 345 35 LYS N N 117.40 0.2 1 - 346 35 LYS H H 8.51 0.02 1 - 347 35 LYS CA C 60.07 0.2 1 - 348 35 LYS HA H 4.06 0.02 1 - 349 35 LYS CB C 33.07 0.2 1 - 350 35 LYS HB2 H 1.90 0.02 1 - 351 35 LYS HB3 H 1.94 0.02 1 - 352 35 LYS CG C 25.76 0.2 1 - 353 35 LYS HG2 H 1.63 0.02 1 - 354 35 LYS HG3 H 1.48 0.02 1 - 355 35 LYS CD C 29.73 0.2 1 - 356 35 LYS HD2 H 1.96 0.02 1 - 357 35 LYS HD3 H 1.88 0.02 1 - 358 35 LYS CE C 43.14 0.2 1 - 359 35 LYS HE2 H 3.23 0.02 1 - 360 35 LYS HE3 H 3.23 0.02 1 - 361 36 GLU N N 119.46 0.2 1 - 362 36 GLU H H 7.87 0.02 1 - 363 36 GLU CA C 59.51 0.2 1 - 364 36 GLU HA H 4.18 0.02 1 - 365 36 GLU CB C 31.95 0.2 1 - 366 36 GLU HB2 H 2.95 0.02 1 - 367 36 GLU HB3 H 2.44 0.02 1 - 368 36 GLU CG C 37.68 0.2 1 - 369 36 GLU HG2 H 2.58 0.02 2 - 370 36 GLU HG3 H 2.38 0.02 2 - 371 37 VAL N N 120.21 0.2 1 - 372 37 VAL H H 8.31 0.02 1 - 373 37 VAL CA C 67.38 0.2 1 - 374 37 VAL HA H 3.25 0.02 1 - 375 37 VAL CB C 31.39 0.2 1 - 376 37 VAL HB H 2.44 0.02 1 - 377 37 VAL CG1 C 22.99 0.2 1 - 378 37 VAL HG1 H 0.82 0.02 1 - 379 37 VAL CG2 C 23.55 0.2 1 - 380 37 VAL HG2 H 0.81 0.02 1 - 381 38 LEU N N 117.50 0.2 1 - 382 38 LEU H H 8.25 0.02 1 - 383 38 LEU CA C 58.38 0.2 1 - 384 38 LEU HA H 3.87 0.02 1 - 385 38 LEU CB C 42.07 0.2 1 - 386 38 LEU HB2 H 1.27 0.02 1 - 387 38 LEU HB3 H 2.10 0.02 1 - 388 38 LEU CG C 27.28 0.2 1 - 389 38 LEU HG H 1.73 0.02 1 - 390 38 LEU CD1 C 26.19 0.2 1 - 391 38 LEU HD1 H 1.00 0.02 1 - 392 38 LEU CD2 C 23.45 0.2 1 - 393 38 LEU HD2 H 0.54 0.02 1 - 394 39 TYR N N 118.71 0.2 1 - 395 39 TYR H H 8.11 0.02 1 - 396 39 TYR CA C 61.76 0.2 1 - 397 39 TYR HA H 4.07 0.02 1 - 398 39 TYR CB C 38.14 0.2 1 - 399 39 TYR HB2 H 3.19 0.02 1 - 400 39 TYR HB3 H 2.93 0.02 1 - 401 39 TYR CD1 C 132.92 0.2 1 - 402 39 TYR HD1 H 6.46 0.02 1 - 403 39 TYR CD2 C 132.92 0.2 1 - 404 39 TYR HD2 H 6.46 0.02 1 - 405 39 TYR CE1 C 118.15 0.2 1 - 406 39 TYR HE1 H 6.65 0.02 1 - 407 39 TYR CE2 C 118.15 0.2 1 - 408 39 TYR HE2 H 6.65 0.02 1 - 409 40 HIS N N 117.50 0.2 1 - 410 40 HIS H H 8.53 0.02 1 - 411 40 HIS CA C 60.07 0.2 1 - 412 40 HIS HA H 4.06 0.02 1 - 413 40 HIS CB C 30.82 0.2 1 - 414 40 HIS HB2 H 3.03 0.02 1 - 415 40 HIS HB3 H 2.87 0.02 1 - 416 40 HIS CD2 C 128.27 0.2 1 - 417 40 HIS HD2 H 6.70 0.02 1 - 418 40 HIS CE1 C 139.48 0.2 1 - 419 40 HIS HE1 H 7.97 0.02 1 - 420 41 LEU N N 120.59 0.2 1 - 421 41 LEU H H 8.45 0.02 1 - 422 41 LEU CA C 57.82 0.2 1 - 423 41 LEU HA H 3.93 0.02 1 - 425 41 LEU HB2 H 1.88 0.02 1 - 426 41 LEU HB3 H 1.46 0.02 1 - 427 41 LEU CG C 26.73 0.2 1 - 428 41 LEU HG H 1.74 0.02 1 - 429 41 LEU CD1 C 26.19 0.2 1 - 430 41 LEU HD1 H 0.80 0.02 1 - 431 41 LEU CD2 C 23.45 0.2 1 - 432 41 LEU HD2 H 0.56 0.02 1 - 433 42 GLY N N 106.53 0.2 1 - 434 42 GLY H H 7.77 0.02 1 - 435 42 GLY CA C 46.57 0.2 1 - 436 42 GLY HA2 H 3.30 0.02 1 - 437 42 GLY HA3 H 2.68 0.02 1 - 438 43 GLN N N 118.62 0.2 1 - 439 43 GLN H H 7.58 0.02 1 - 440 43 GLN CA C 58.38 0.2 1 - 441 43 GLN HA H 3.76 0.02 1 - 442 43 GLN CB C 28.57 0.2 1 - 443 43 GLN HB2 H 2.10 0.02 1 - 444 43 GLN HB3 H 2.13 0.02 1 - 445 43 GLN NE2 N 116.27 0.2 1 - 446 43 GLN HE21 H 7.34 0.02 2 - 447 43 GLN HE22 H 6.92 0.02 2 - 448 44 TYR N N 123.31 0.2 1 - 449 44 TYR H H 8.47 0.02 1 - 450 44 TYR CA C 61.76 0.2 1 - 451 44 TYR HA H 3.97 0.02 1 - 452 44 TYR CB C 38.14 0.2 1 - 453 44 TYR HB2 H 3.55 0.02 1 - 454 44 TYR HB3 H 3.02 0.02 1 - 455 44 TYR CD1 C 132.64 0.2 1 - 456 44 TYR HD1 H 6.87 0.02 1 - 457 44 TYR CD2 C 132.64 0.2 1 - 458 44 TYR HD2 H 6.87 0.02 1 - 459 44 TYR CE1 C 118.15 0.2 1 - 460 44 TYR HE1 H 6.73 0.02 1 - 461 44 TYR CE2 C 118.15 0.2 1 - 462 44 TYR HE2 H 6.73 0.02 1 - 463 45 ILE N N 119.09 0.2 1 - 464 45 ILE H H 7.91 0.02 1 - 465 45 ILE CA C 65.70 0.2 1 - 466 45 ILE HA H 3.33 0.02 1 - 467 45 ILE CB C 38.14 0.2 1 - 468 45 ILE HB H 1.95 0.02 1 - 469 45 ILE CG1 C 30.82 0.2 1 - 470 45 ILE HG12 H 2.13 0.02 1 - 471 45 ILE HG13 H 0.93 0.02 1 - 472 45 ILE CG2 C 19.88 0.2 1 - 473 45 ILE HG2 H 1.00 0.02 1 - 474 45 ILE CD1 C 15.80 0.2 1 - 475 45 ILE HD1 H 1.12 0.02 1 - 476 46 MET N N 115.90 0.2 1 - 477 46 MET H H 7.98 0.02 1 - 478 46 MET CA C 56.70 0.2 1 - 479 46 MET HA H 4.61 0.02 1 - 480 46 MET CB C 30.82 0.2 1 - 481 46 MET HB2 H 1.83 0.02 1 - 482 46 MET HB3 H 2.19 0.02 1 - 483 46 MET CG C 30.82 0.2 1 - 484 46 MET HG2 H 2.58 0.02 1 - 485 46 MET HG3 H 2.58 0.02 1 - 486 46 MET CE C 16.76 0.2 1 - 487 46 MET HE H 1.80 0.02 1 - 488 47 ALA N N 124.15 0.2 1 - 489 47 ALA H H 8.66 0.02 1 - 490 47 ALA CA C 55.01 0.2 1 - 491 47 ALA HA H 4.12 0.02 1 - 492 47 ALA CB C 18.45 0.2 1 - 493 47 ALA HB H 1.47 0.02 1 - 494 48 LYS N N 114.68 0.2 1 - 495 48 LYS H H 7.87 0.02 1 - 496 48 LYS CA C 55.01 0.2 1 - 497 48 LYS HA H 4.12 0.02 1 - 498 48 LYS CB C 32.00 0.2 1 - 499 48 LYS HB2 H 1.69 0.02 1 - 500 48 LYS HB3 H 1.30 0.02 1 - 501 48 LYS CG C 24.55 0.2 1 - 502 48 LYS HG2 H 0.98 0.02 1 - 503 48 LYS HG3 H 1.05 0.02 1 - 504 48 LYS CD C 28.37 0.2 1 - 505 48 LYS HD2 H 1.35 0.02 1 - 506 48 LYS HD3 H 1.25 0.02 1 - 507 48 LYS CE C 42.60 0.2 1 - 508 48 LYS HE2 H 2.88 0.02 1 - 509 48 LYS HE3 H 2.88 0.02 1 - 510 49 GLN N N 116.28 0.2 1 - 511 49 GLN H H 7.80 0.02 1 - 512 49 GLN CA C 56.70 0.2 1 - 513 49 GLN HA H 3.59 0.02 1 - 514 49 GLN CB C 26.32 0.2 1 - 515 49 GLN HB2 H 2.05 0.02 1 - 516 49 GLN HB3 H 2.05 0.02 1 - 517 49 GLN CG C 34.94 0.2 1 - 518 49 GLN HG2 H 2.25 0.02 2 - 519 49 GLN HG3 H 2.19 0.02 2 - 520 49 GLN NE2 N 113.55 0.2 1 - 521 49 GLN HE21 H 7.52 0.02 2 - 522 49 GLN HE22 H 6.79 0.02 2 - 523 50 LEU N N 115.34 0.2 1 - 524 50 LEU H H 7.76 0.02 1 - 525 50 LEU CA C 54.45 0.2 1 - 526 50 LEU HA H 4.47 0.02 1 - 527 50 LEU CB C 41.51 0.2 1 - 528 50 LEU HB2 H 2.04 0.02 1 - 529 50 LEU HB3 H 1.47 0.02 1 - 530 50 LEU CG C 26.89 0.2 1 - 531 50 LEU HG H 1.46 0.02 1 - 532 50 LEU CD1 C 26.74 0.2 2 - 533 50 LEU HD1 H 0.86 0.02 1 - 534 50 LEU CD2 C 21.82 0.2 2 - 535 50 LEU HD2 H 0.86 0.02 1 - 536 51 TYR N N 113.56 0.2 1 - 537 51 TYR H H 6.77 0.02 1 - 538 51 TYR CA C 54.45 0.2 1 - 539 51 TYR HA H 5.19 0.02 1 - 540 51 TYR CB C 39.82 0.2 1 - 541 51 TYR HB2 H 3.25 0.02 1 - 542 51 TYR HB3 H 2.52 0.02 1 - 543 51 TYR CD1 C 133.74 0.2 1 - 544 51 TYR HD1 H 6.93 0.02 1 - 545 51 TYR CD2 C 133.74 0.2 1 - 546 51 TYR HD2 H 6.93 0.02 1 - 547 51 TYR CE1 C 118.42 0.2 1 - 548 51 TYR HE1 H 6.97 0.02 1 - 549 51 TYR CE2 C 118.42 0.2 1 - 550 51 TYR HE2 H 6.97 0.02 1 - 551 52 ASP N N 123.21 0.2 1 - 552 52 ASP H H 8.67 0.02 1 - 553 52 ASP CA C 54.45 0.2 1 - 554 52 ASP HA H 4.47 0.02 1 - 555 52 ASP CB C 42.64 0.2 1 - 556 52 ASP HB2 H 3.36 0.02 1 - 557 52 ASP HB3 H 2.18 0.02 1 - 558 53 GLU N N 124.15 0.2 1 - 559 53 GLU H H 8.75 0.02 1 - 560 53 GLU CA C 59.51 0.2 1 - 561 53 GLU HA H 4.06 0.02 1 - 562 53 GLU CB C 30.26 0.2 1 - 563 53 GLU HB2 H 2.03 0.02 1 - 564 53 GLU HB3 H 2.13 0.02 1 - 565 53 GLU CG C 36.03 0.2 1 - 566 53 GLU HG2 H 2.33 0.02 1 - 567 53 GLU HG3 H 2.33 0.02 1 - 568 54 LYS N N 116.37 0.2 1 - 569 54 LYS H H 8.26 0.02 1 - 570 54 LYS CA C 57.26 0.2 1 - 571 54 LYS HA H 4.46 0.02 1 - 572 54 LYS CB C 33.64 0.2 1 - 573 54 LYS HB2 H 1.93 0.02 1 - 574 54 LYS HB3 H 1.93 0.02 1 - 575 54 LYS CG C 25.64 0.2 1 - 576 54 LYS HG2 H 1.55 0.02 1 - 577 54 LYS HG3 H 1.46 0.02 1 - 578 54 LYS CD C 29.14 0.2 1 - 579 54 LYS HD2 H 1.70 0.02 1 - 580 54 LYS HD3 H 1.70 0.02 1 - 581 54 LYS CE C 42.07 0.2 1 - 582 54 LYS HE2 H 3.01 0.02 1 - 583 54 LYS HE3 H 3.01 0.02 1 - 584 55 GLN N N 121.06 0.2 1 - 585 55 GLN H H 8.36 0.02 1 - 586 55 GLN CA C 53.88 0.2 1 - 587 55 GLN HA H 4.72 0.02 1 - 588 55 GLN CB C 29.70 0.2 1 - 589 55 GLN HB2 H 1.86 0.02 2 - 590 55 GLN HB3 H 1.79 0.02 2 - 591 55 GLN CG C 33.85 0.2 1 - 592 55 GLN HG2 H 2.32 0.02 1 - 593 55 GLN HG3 H 2.22 0.02 1 - 594 55 GLN NE2 N 114.77 0.2 1 - 595 55 GLN HE21 H 7.66 0.02 2 - 596 55 GLN HE22 H 6.96 0.02 2 - 597 56 GLN N N 120.03 0.2 1 - 598 56 GLN H H 8.45 0.02 1 - 599 56 GLN CA C 59.51 0.2 1 - 600 56 GLN HA H 4.53 0.02 1 - 601 56 GLN CB C 28.01 0.2 1 - 602 56 GLN HB2 H 2.21 0.02 2 - 603 56 GLN HB3 H 1.94 0.02 2 - 604 56 GLN CG C 34.39 0.2 1 - 605 56 GLN HG2 H 2.53 0.02 1 - 606 56 GLN HG3 H 2.66 0.02 1 - 607 56 GLN NE2 N 112.05 0.2 1 - 608 56 GLN HE21 H 7.46 0.02 1 - 609 56 GLN HE22 H 6.83 0.02 1 - 610 57 HIS N N 110.56 0.2 1 - 611 57 HIS H H 7.79 0.02 1 - 612 57 HIS CA C 56.13 0.2 1 - 613 57 HIS HA H 4.31 0.02 1 - 614 57 HIS CB C 30.82 0.2 1 - 615 57 HIS HB2 H 3.08 0.02 1 - 616 57 HIS HB3 H 2.70 0.02 1 - 617 57 HIS CD2 C 118.42 0.2 1 - 618 57 HIS HD2 H 7.09 0.02 1 - 619 57 HIS CE1 C 139.48 0.2 1 - 620 57 HIS HE1 H 7.86 0.02 1 - 621 58 ILE N N 122.46 0.2 1 - 622 58 ILE H H 7.82 0.02 1 - 623 58 ILE CA C 59.51 0.2 1 - 624 58 ILE HA H 4.16 0.02 1 - 625 58 ILE CB C 37.01 0.2 1 - 626 58 ILE HB H 1.81 0.02 1 - 627 58 ILE CG1 C 26.74 0.2 1 - 628 58 ILE HG12 H 0.49 0.02 1 - 629 58 ILE HG13 H 0.80 0.02 1 - 630 58 ILE CG2 C 16.35 0.2 1 - 631 58 ILE HG2 H 0.32 0.02 1 - 632 58 ILE CD1 C 10.88 0.2 1 - 633 58 ILE HD1 H 0.61 0.02 1 - 634 59 VAL N N 126.59 0.2 1 - 635 59 VAL H H 8.56 0.02 1 - 636 59 VAL CA C 61.20 0.2 1 - 637 59 VAL HA H 3.86 0.02 1 - 638 59 VAL CB C 32.51 0.2 1 - 639 59 VAL HB H 0.40 0.02 1 - 640 59 VAL CG1 C 21.82 0.2 1 - 641 59 VAL HG1 H 0.50 0.02 1 - 642 59 VAL CG2 C 22.36 0.2 1 - 643 59 VAL HG2 H 0.52 0.02 1 - 644 60 HIS N N 124.43 0.2 1 - 645 60 HIS H H 8.35 0.02 1 - 646 60 HIS CA C 53.88 0.2 1 - 647 60 HIS HA H 5.02 0.02 1 - 648 60 HIS CB C 29.70 0.2 1 - 649 60 HIS HB2 H 3.32 0.02 2 - 650 60 HIS HB3 H 3.19 0.02 2 - 651 60 HIS CE1 C 137.56 0.2 1 - 652 60 HIS HE1 H 8.46 0.02 1 - 653 61 CYS N N 117.68 0.2 1 - 654 61 CYS H H 8.54 0.02 1 - 655 61 CYS CA C 56.13 0.2 1 - 656 61 CYS HA H 4.91 0.02 1 - 657 61 CYS CB C 29.14 0.2 1 - 658 61 CYS HB2 H 3.41 0.02 2 - 659 61 CYS HB3 H 2.31 0.02 2 - 660 62 SER N N 115.90 0.2 1 - 661 62 SER H H 8.09 0.02 1 - 662 62 SER CA C 60.07 0.2 1 - 663 62 SER HA H 4.31 0.02 1 - 664 62 SER CB C 63.44 0.2 1 - 665 62 SER HB2 H 3.95 0.02 1 - 666 62 SER HB3 H 3.95 0.02 1 - 667 63 ASN N N 118.71 0.2 1 - 668 63 ASN H H 8.90 0.02 1 - 669 63 ASN CA C 53.32 0.2 1 - 670 63 ASN CB C 38.14 0.2 1 - 671 63 ASN HB2 H 3.02 0.02 1 - 672 63 ASN HB3 H 2.77 0.02 1 - 673 63 ASN ND2 N 113.46 0.2 1 - 674 63 ASN HD21 H 7.65 0.02 1 - 675 63 ASN HD22 H 6.91 0.02 1 - 677 64 ASP H H 7.65 0.02 1 - 678 64 ASP CA C 52.20 0.2 1 - 679 64 ASP HA H 5.24 0.02 1 - 680 64 ASP CB C 47.16 0.2 1 - 681 64 ASP HB2 H 2.43 0.02 1 - 682 64 ASP HB3 H 2.50 0.02 1 - 683 65 PRO CA C 65.13 0.2 1 - 684 65 PRO HA H 4.46 0.02 1 - 685 65 PRO CB C 32.51 0.2 1 - 686 65 PRO HB2 H 2.43 0.02 1 - 687 65 PRO HB3 H 1.77 0.02 1 - 688 65 PRO CG C 27.83 0.2 1 - 689 65 PRO HG2 H 2.00 0.02 1 - 690 65 PRO HG3 H 2.13 0.02 1 - 691 65 PRO CD C 51.63 0.2 1 - 692 65 PRO HD2 H 3.85 0.02 1 - 693 65 PRO HD3 H 3.74 0.02 1 - 694 66 LEU N N 119.84 0.2 1 - 695 66 LEU H H 10.01 0.02 1 - 696 66 LEU CA C 58.38 0.2 1 - 697 66 LEU HA H 3.79 0.02 1 - 699 66 LEU HB2 H 1.67 0.02 2 - 700 66 LEU HB3 H 1.58 0.02 2 - 701 66 LEU CG C 26.74 0.2 1 - 702 66 LEU HG H 1.46 0.02 1 - 703 66 LEU CD1 C 23.45 0.2 1 - 704 66 LEU HD1 H 0.32 0.02 1 - 705 66 LEU CD2 C 26.74 0.2 1 - 706 66 LEU HD2 H 0.86 0.02 1 - 707 67 GLY N N 105.78 0.2 1 - 708 67 GLY H H 8.15 0.02 1 - 709 67 GLY CA C 47.70 0.2 1 - 710 67 GLY HA2 H 4.23 0.02 1 - 711 67 GLY HA3 H 4.23 0.02 1 - 712 68 GLU N N 121.90 0.2 1 - 713 68 GLU H H 7.31 0.02 1 - 714 68 GLU CA C 58.38 0.2 1 - 715 68 GLU HA H 4.14 0.02 1 - 716 68 GLU CB C 29.70 0.2 1 - 717 68 GLU HB2 H 2.16 0.02 1 - 718 68 GLU HB3 H 2.16 0.02 1 - 719 68 GLU CG C 36.58 0.2 1 - 720 68 GLU HG2 H 2.30 0.02 1 - 721 68 GLU HG3 H 2.18 0.02 1 - 722 69 LEU N N 119.09 0.2 1 - 723 69 LEU H H 7.90 0.02 1 - 724 69 LEU CA C 57.26 0.2 1 - 725 69 LEU HA H 4.06 0.02 1 - 726 69 LEU CB C 42.07 0.2 1 - 727 69 LEU HB2 H 1.55 0.02 1 - 728 69 LEU HB3 H 1.55 0.02 1 - 729 69 LEU CG C 27.49 0.2 1 - 730 69 LEU HG H 1.54 0.02 1 - 731 69 LEU CD1 C 25.64 0.2 2 - 732 69 LEU HD1 H 0.66 0.02 2 - 733 69 LEU CD2 C 25.76 0.2 2 - 734 69 LEU HD2 H 0.63 0.02 2 - 735 70 PHE N N 115.53 0.2 1 - 736 70 PHE H H 8.30 0.02 1 - 737 70 PHE CA C 57.26 0.2 1 - 738 70 PHE HA H 4.46 0.02 1 - 740 70 PHE HB2 H 3.53 0.02 1 - 741 70 PHE HB3 H 3.04 0.02 1 - 742 70 PHE CD1 C 132.37 0.2 1 - 743 70 PHE HD1 H 6.86 0.02 1 - 744 70 PHE CD2 C 132.37 0.2 1 - 745 70 PHE HD2 H 6.86 0.02 1 - 746 70 PHE CE1 C 129.91 0.2 1 - 747 70 PHE HE1 H 6.70 0.02 1 - 748 70 PHE CE2 C 129.91 0.2 1 - 749 70 PHE HE2 H 6.70 0.02 1 - 750 70 PHE CZ C 129.91 0.2 1 - 751 70 PHE HZ H 6.61 0.02 1 - 752 71 GLY N N 109.43 0.2 1 - 753 71 GLY H H 8.23 0.02 1 - 754 71 GLY CA C 46.57 0.2 1 - 755 71 GLY HA2 H 4.00 0.02 1 - 756 71 GLY HA3 H 3.94 0.02 1 - 757 72 VAL N N 109.06 0.2 1 - 758 72 VAL H H 7.35 0.02 1 - 759 72 VAL CA C 58.38 0.2 1 - 760 72 VAL HA H 4.79 0.02 1 - 761 72 VAL CB C 36.45 0.2 1 - 762 72 VAL HB H 2.41 0.02 1 - 763 72 VAL CG1 C 22.36 0.2 1 - 764 72 VAL HG1 H 0.98 0.02 1 - 765 72 VAL CG2 C 18.63 0.2 1 - 766 72 VAL HG2 H 0.77 0.02 1 - 767 73 GLN N N 117.40 0.2 1 - 768 73 GLN H H 8.79 0.02 1 - 769 73 GLN CA C 56.70 0.2 1 - 770 73 GLN CB C 30.26 0.2 1 - 771 73 GLN CG C 34.76 0.2 1 - 772 73 GLN HG2 H 2.45 0.02 2 - 773 73 GLN HG3 H 2.40 0.02 2 - 774 74 GLU N N 117.50 0.2 1 - 775 74 GLU H H 7.65 0.02 1 - 776 74 GLU CA C 54.45 0.2 1 - 777 74 GLU HA H 5.53 0.02 1 - 778 74 GLU CB C 33.07 0.2 1 - 779 74 GLU HB2 H 2.15 0.02 1 - 780 74 GLU HB3 H 1.94 0.02 1 - 781 74 GLU CG C 35.49 0.2 1 - 782 74 GLU HG2 H 2.04 0.02 1 - 783 74 GLU HG3 H 2.04 0.02 1 - 784 75 PHE N N 115.15 0.2 1 - 785 75 PHE H H 8.20 0.02 1 - 786 75 PHE CA C 56.70 0.2 1 - 787 75 PHE HA H 4.88 0.02 1 - 788 75 PHE CB C 39.82 0.2 1 - 789 75 PHE HB2 H 3.20 0.02 1 - 790 75 PHE HB3 H 3.02 0.02 1 - 791 75 PHE CD1 C 132.37 0.2 1 - 792 75 PHE HD1 H 6.84 0.02 1 - 793 75 PHE CD2 C 132.37 0.2 1 - 794 75 PHE HD2 H 6.84 0.02 1 - 795 75 PHE CE1 C 130.45 0.2 1 - 796 75 PHE HE1 H 7.02 0.02 1 - 797 75 PHE CE2 C 130.45 0.2 1 - 798 75 PHE HE2 H 7.02 0.02 1 - 799 75 PHE CZ C 129.91 0.2 1 - 800 75 PHE HZ H 6.65 0.02 1 - 801 76 SER N N 113.09 0.2 1 - 802 76 SER H H 8.79 0.02 1 - 803 76 SER CA C 54.45 0.2 1 - 804 76 SER HA H 5.51 0.02 1 - 805 76 SER CB C 64.01 0.2 1 - 806 76 SER HB2 H 3.86 0.02 1 - 807 76 SER HB3 H 3.93 0.02 1 - 808 77 VAL N N 120.96 0.2 1 - 809 77 VAL H H 9.31 0.02 1 - 810 77 VAL CA C 63.44 0.2 1 - 811 77 VAL HA H 4.26 0.02 1 - 812 77 VAL CB C 30.26 0.2 1 - 813 77 VAL HB H 2.31 0.02 1 - 814 77 VAL CG1 C 23.45 0.2 1 - 815 77 VAL HG1 H 1.12 0.02 1 - 816 77 VAL CG2 C 17.44 0.2 1 - 817 77 VAL HG2 H 0.40 0.02 1 - 818 78 LYS N N 116.93 0.2 1 - 819 78 LYS H H 8.04 0.02 1 - 820 78 LYS CA C 56.70 0.2 1 - 821 78 LYS HA H 4.03 0.02 1 - 822 78 LYS CB C 31.95 0.2 1 - 823 78 LYS HB2 H 1.87 0.02 1 - 824 78 LYS HB3 H 1.55 0.02 1 - 825 78 LYS CG C 25.64 0.2 1 - 826 78 LYS HG2 H 1.22 0.02 2 - 827 78 LYS HG3 H 1.18 0.02 2 - 828 78 LYS CD C 28.92 0.2 1 - 829 78 LYS HD2 H 1.37 0.02 1 - 830 78 LYS HD3 H 1.45 0.02 1 - 831 78 LYS CE C 41.50 0.2 1 - 832 78 LYS HE2 H 2.48 0.02 2 - 833 78 LYS HE3 H 2.38 0.02 2 - 834 79 GLU N N 120.78 0.2 1 - 835 79 GLU H H 7.65 0.02 1 - 836 79 GLU CA C 54.45 0.2 1 - 837 79 GLU HA H 4.57 0.02 1 - 838 79 GLU CB C 28.01 0.2 1 - 839 79 GLU HB2 H 2.42 0.02 2 - 840 79 GLU HB3 H 2.28 0.02 2 - 841 79 GLU CG C 37.01 0.2 1 - 842 79 GLU HG2 H 2.37 0.02 1 - 843 79 GLU HG3 H 2.18 0.02 1 - 844 80 HIS N N 121.81 0.2 1 - 845 80 HIS H H 7.92 0.02 1 - 846 80 HIS CA C 59.51 0.2 1 - 847 80 HIS HA H 4.32 0.02 1 - 848 80 HIS CB C 30.82 0.2 1 - 849 80 HIS HB2 H 2.26 0.02 2 - 850 80 HIS HB3 H 2.07 0.02 2 - 851 80 HIS CD2 C 128.81 0.2 1 - 852 80 HIS HD2 H 7.09 0.02 1 - 853 81 ARG N N 118.06 0.2 1 - 854 81 ARG H H 8.70 0.02 1 - 855 81 ARG CA C 58.38 0.2 1 - 856 81 ARG HA H 4.07 0.02 1 - 857 81 ARG CB C 29.70 0.2 1 - 858 81 ARG HB2 H 2.13 0.02 1 - 859 81 ARG HB3 H 2.07 0.02 1 - 860 81 ARG CG C 27.44 0.2 1 - 861 81 ARG HG2 H 1.64 0.02 1 - 862 81 ARG HG3 H 1.64 0.02 1 - 863 81 ARG CD C 43.76 0.2 1 - 864 81 ARG HD2 H 3.24 0.02 1 - 865 81 ARG HD3 H 3.24 0.02 1 - 866 82 ARG N N 120.31 0.2 1 - 867 82 ARG H H 7.79 0.02 1 - 868 82 ARG CA C 58.95 0.2 1 - 869 82 ARG HA H 4.07 0.02 1 - 870 82 ARG CB C 30.82 0.2 1 - 871 82 ARG HB2 H 1.96 0.02 1 - 872 82 ARG HB3 H 2.06 0.02 1 - 873 82 ARG CG C 27.44 0.2 1 - 874 82 ARG HG2 H 1.53 0.02 1 - 875 82 ARG HG3 H 1.53 0.02 1 - 876 82 ARG CD C 43.69 0.2 1 - 877 82 ARG HD2 H 3.25 0.02 2 - 878 82 ARG HD3 H 3.14 0.02 2 - 879 83 ILE N N 121.06 0.2 1 - 880 83 ILE H H 7.98 0.02 1 - 881 83 ILE CA C 65.70 0.2 1 - 882 83 ILE HA H 3.31 0.02 1 - 883 83 ILE CB C 37.57 0.2 1 - 884 83 ILE HB H 1.97 0.02 1 - 885 83 ILE CG1 C 30.02 0.2 1 - 886 83 ILE HG12 H 0.71 0.02 1 - 887 83 ILE HG13 H 1.69 0.02 1 - 888 83 ILE CG2 C 17.44 0.2 1 - 889 83 ILE HG2 H 0.63 0.02 1 - 890 83 ILE CD1 C 15.25 0.2 1 - 891 83 ILE HD1 H 1.00 0.02 1 - 892 84 TYR N N 119.46 0.2 1 - 893 84 TYR H H 8.58 0.02 1 - 894 84 TYR CA C 62.88 0.2 1 - 895 84 TYR HA H 3.93 0.02 1 - 896 84 TYR CB C 38.14 0.2 1 - 897 84 TYR HB2 H 3.03 0.02 1 - 898 84 TYR HB3 H 3.03 0.02 1 - 899 84 TYR CD1 C 132.37 0.2 1 - 900 84 TYR HD1 H 7.05 0.02 1 - 901 84 TYR CD2 C 132.37 0.2 1 - 902 84 TYR HD2 H 7.05 0.02 1 - 903 84 TYR CE1 C 118.42 0.2 1 - 904 84 TYR HE1 H 6.77 0.02 1 - 905 84 TYR CE2 C 118.42 0.2 1 - 906 84 TYR HE2 H 6.77 0.02 1 - 907 85 ALA N N 122.09 0.2 1 - 908 85 ALA H H 7.97 0.02 1 - 909 85 ALA CA C 55.01 0.2 1 - 910 85 ALA HA H 4.11 0.02 1 - 911 85 ALA CB C 18.45 0.2 1 - 912 85 ALA HB H 1.53 0.02 1 - 913 86 MET N N 118.90 0.2 1 - 914 86 MET H H 8.06 0.02 1 - 915 86 MET CA C 59.51 0.2 1 - 916 86 MET HA H 3.78 0.02 1 - 917 86 MET CB C 31.39 0.2 1 - 918 86 MET HB2 H 1.03 0.02 1 - 919 86 MET HB3 H 1.29 0.02 1 - 920 86 MET CG C 30.51 0.2 1 - 921 86 MET HG2 H 2.32 0.02 1 - 922 86 MET HG3 H 2.09 0.02 1 - 923 87 ILE N N 119.00 0.2 1 - 924 87 ILE H H 8.18 0.02 1 - 925 87 ILE CA C 66.26 0.2 1 - 926 87 ILE HA H 3.38 0.02 1 - 928 87 ILE HB H 1.70 0.02 1 - 929 87 ILE CG1 C 30.02 0.2 1 - 930 87 ILE HG12 H 1.77 0.02 1 - 931 87 ILE HG13 H 0.72 0.02 1 - 932 87 ILE CG2 C 17.99 0.2 1 - 933 87 ILE HG2 H 0.74 0.02 1 - 934 87 ILE CD1 C 15.80 0.2 1 - 935 87 ILE HD1 H 0.71 0.02 1 - 936 88 SER N N 114.59 0.2 1 - 937 88 SER H H 8.27 0.02 1 - 938 88 SER CA C 62.32 0.2 1 - 939 88 SER HA H 3.96 0.02 1 - 940 89 ARG N N 118.06 0.2 1 - 941 89 ARG H H 7.19 0.02 1 - 942 89 ARG CA C 57.82 0.2 1 - 943 89 ARG HA H 4.36 0.02 1 - 944 89 ARG CB C 30.26 0.2 1 - 945 89 ARG HB2 H 1.95 0.02 1 - 946 89 ARG HB3 H 1.95 0.02 1 - 947 89 ARG CG C 27.28 0.2 1 - 948 89 ARG HG2 H 1.78 0.02 1 - 949 89 ARG HG3 H 1.78 0.02 1 - 950 89 ARG CD C 43.69 0.2 1 - 951 89 ARG HD2 H 3.25 0.02 1 - 952 89 ARG HD3 H 3.25 0.02 1 - 953 90 ASN N N 118.25 0.2 1 - 954 90 ASN H H 8.28 0.02 1 - 955 90 ASN CA C 53.88 0.2 1 - 956 90 ASN HA H 4.92 0.02 1 - 957 90 ASN CB C 41.51 0.2 1 - 958 90 ASN HB2 H 3.16 0.02 1 - 959 90 ASN HB3 H 2.50 0.02 1 - 960 90 ASN ND2 N 118.15 0.2 1 - 961 90 ASN HD21 H 7.55 0.02 1 - 962 90 ASN HD22 H 7.19 0.02 1 - 963 91 LEU N N 116.56 0.2 1 - 964 91 LEU H H 7.03 0.02 1 - 965 91 LEU CA C 53.32 0.2 1 - 966 91 LEU HA H 5.10 0.02 1 - 967 91 LEU CB C 43.76 0.2 1 - 968 91 LEU HB2 H 1.44 0.02 1 - 969 91 LEU HB3 H 1.77 0.02 1 - 970 91 LEU CG C 25.10 0.2 1 - 971 91 LEU HG H 2.03 0.02 1 - 972 91 LEU CD1 C 26.19 0.2 1 - 973 91 LEU HD1 H 0.86 0.02 1 - 974 91 LEU CD2 C 22.36 0.2 1 - 975 91 LEU HD2 H 0.66 0.02 1 - 976 92 VAL N N 121.81 0.2 1 - 977 92 VAL H H 8.94 0.02 1 - 978 92 VAL CA C 62.88 0.2 1 - 979 92 VAL HA H 4.04 0.02 1 - 981 92 VAL HB H 2.02 0.02 1 - 982 92 VAL CG1 C 21.27 0.2 1 - 983 92 VAL HG1 H 0.95 0.02 1 - 984 92 VAL CG2 C 21.27 0.2 1 - 985 92 VAL HG2 H 0.95 0.02 1 - 986 93 SER N N 119.74 0.2 1 - 987 93 SER H H 8.46 0.02 1 - 988 93 SER CA C 58.38 0.2 1 - 989 93 SER HA H 3.95 0.02 1 - 990 94 ALA N N 126.59 0.2 1 - 991 94 ALA H H 8.44 0.02 1 - 992 94 ALA CA C 52.20 0.2 1 - 993 94 ALA HA H 4.40 0.02 1 - 994 94 ALA CB C 19.58 0.2 1 - 995 94 ALA HB H 1.41 0.02 1 - 996 95 ASN N N 117.96 0.2 1 - 997 95 ASN H H 8.46 0.02 1 - 998 95 ASN CA C 53.32 0.2 1 - 999 95 ASN HA H 4.76 0.02 1 - 1000 95 ASN CB C 38.70 0.2 1 - 1001 95 ASN HB2 H 2.80 0.02 1 - 1002 95 ASN HB3 H 2.80 0.02 1 - 1003 95 ASN ND2 N 115.34 0.2 1 - 1004 95 ASN HD21 H 7.66 0.02 1 - 1005 95 ASN HD22 H 6.92 0.02 1 - 1006 96 VAL N N 120.78 0.2 1 - 1007 96 VAL H H 8.17 0.02 1 - 1008 96 VAL CA C 62.32 0.2 1 - 1009 96 VAL HA H 4.14 0.02 1 - 1010 96 VAL CB C 33.07 0.2 1 - 1011 96 VAL HB H 2.10 0.02 1 - 1012 96 VAL CG1 C 20.72 0.2 1 - 1013 96 VAL HG1 H 0.95 0.02 1 - 1014 96 VAL CG2 C 20.72 0.2 1 - 1015 96 VAL HG2 H 0.95 0.02 1 - 1016 97 LYS N N 124.99 0.2 1 - 1017 97 LYS H H 8.42 0.02 1 - 1018 97 LYS CA C 56.13 0.2 1 - 1019 97 LYS HA H 4.35 0.02 1 - 1020 97 LYS CB C 33.07 0.2 1 - 1021 97 LYS HB2 H 1.85 0.02 1 - 1022 97 LYS HB3 H 1.78 0.02 1 - 1023 97 LYS CG C 24.55 0.2 1 - 1024 97 LYS HG2 H 1.43 0.02 1 - 1025 97 LYS HG3 H 1.46 0.02 1 - 1026 97 LYS CD C 28.92 0.2 1 - 1027 97 LYS HD2 H 1.70 0.02 1 - 1028 97 LYS HD3 H 1.70 0.02 1 - 1029 97 LYS CE C 42.05 0.2 1 - 1030 97 LYS HE2 H 3.01 0.02 1 - 1031 97 LYS HE3 H 3.01 0.02 1 - 1032 98 GLU N N 122.56 0.2 1 - 1033 98 GLU H H 8.50 0.02 1 - 1034 98 GLU CA C 56.70 0.2 1 - 1035 98 GLU HA H 4.32 0.02 1 - 1036 98 GLU CB C 30.26 0.2 1 - 1037 98 GLU HB2 H 2.08 0.02 2 - 1038 98 GLU HB3 H 1.94 0.02 2 - 1039 98 GLU CG C 36.58 0.2 1 - 1040 98 GLU HG2 H 2.28 0.02 1 - 1041 98 GLU HG3 H 2.28 0.02 1 - 1042 99 SER N N 116.93 0.2 1 - 1043 99 SER H H 8.43 0.02 1 - 1044 99 SER CA C 58.38 0.2 1 - 1045 99 SER HA H 4.50 0.02 1 - 1046 99 SER CB C 64.01 0.2 1 - 1047 99 SER HB2 H 3.82 0.02 1 - 1048 99 SER HB3 H 3.82 0.02 1 - 1049 100 SER N N 118.15 0.2 1 - 1050 100 SER H H 8.47 0.02 1 - 1051 100 SER CA C 58.38 0.2 1 - 1052 100 SER HA H 4.48 0.02 1 - 1053 100 SER CB C 64.01 0.2 1 - 1054 100 SER HB2 H 3.82 0.02 1 - 1055 100 SER HB3 H 3.82 0.02 1 - 1056 101 GLU N N 122.28 0.2 1 - 1057 101 GLU H H 8.44 0.02 1 - 1058 101 GLU CA C 56.70 0.2 1 - 1059 101 GLU HA H 4.30 0.02 1 - 1060 101 GLU CB C 30.26 0.2 1 - 1061 101 GLU HB2 H 2.00 0.02 1 - 1062 101 GLU HB3 H 2.25 0.02 1 - 1063 101 GLU CG C 36.45 0.2 1 - 1064 101 GLU HG2 H 2.27 0.02 1 - 1065 101 GLU HG3 H 2.27 0.02 1 - 1066 102 ASP N N 121.43 0.2 1 - 1067 102 ASP H H 8.33 0.02 1 - 1068 102 ASP CA C 54.45 0.2 1 - 1069 102 ASP HA H 4.60 0.02 1 - 1070 102 ASP CB C 40.95 0.2 1 - 1071 102 ASP HB2 H 2.67 0.02 1 - 1072 102 ASP HB3 H 2.62 0.02 1 - 1073 103 ILE N N 120.03 0.2 1 - 1074 103 ILE H H 7.91 0.02 1 - 1075 103 ILE CA C 61.76 0.2 1 - 1076 103 ILE HA H 4.07 0.02 1 - 1077 103 ILE CB C 38.70 0.2 1 - 1078 103 ILE HB H 1.75 0.02 1 - 1079 103 ILE CG1 C 27.28 0.2 1 - 1080 103 ILE HG12 H 1.00 0.02 1 - 1081 103 ILE HG13 H 1.10 0.02 1 - 1082 103 ILE CG2 C 17.44 0.2 1 - 1083 103 ILE HG2 H 0.68 0.02 1 - 1084 103 ILE CD1 C 13.06 0.2 1 - 1085 103 ILE HD1 H 0.75 0.02 1 - 1086 104 PHE N N 122.37 0.2 1 - 1087 104 PHE H H 8.25 0.02 1 - 1088 104 PHE CA C 57.82 0.2 1 - 1089 104 PHE HA H 4.65 0.02 1 - 1091 104 PHE HB2 H 3.23 0.02 1 - 1092 104 PHE HB3 H 3.00 0.02 1 - 1093 104 PHE CD1 C 132.10 0.2 1 - 1094 104 PHE HD1 H 7.28 0.02 1 - 1095 104 PHE CD2 C 132.10 0.2 1 - 1096 104 PHE HD2 H 7.28 0.02 1 - 1097 105 GLY N N 109.71 0.2 1 - 1098 105 GLY H H 8.21 0.02 1 - 1099 105 GLY CA C 45.45 0.2 1 - 1100 105 GLY HA2 H 3.94 0.02 1 - 1101 105 GLY HA3 H 3.94 0.02 1 - 1102 106 ASN N N 119.18 0.2 1 - 1103 106 ASN H H 8.34 0.02 1 - 1104 106 ASN CA C 53.32 0.2 1 - 1105 106 ASN HA H 4.78 0.02 1 - 1106 106 ASN CB C 39.26 0.2 1 - 1107 106 ASN HB2 H 2.84 0.02 1 - 1108 106 ASN HB3 H 2.74 0.02 1 - 1109 106 ASN ND2 N 114.77 0.2 1 - 1110 106 ASN HD21 H 7.66 0.02 1 - 1111 106 ASN HD22 H 6.96 0.02 1 - 1113 107 VAL H H 7.71 0.02 1 - 1115 107 VAL HA H 4.07 0.02 1 - 1117 107 VAL HB H 2.11 0.02 1 - 1118 107 VAL CG1 C 20.18 0.2 1 - 1119 107 VAL HG1 H 0.89 0.02 1 - 1120 107 VAL CG2 C 20.18 0.2 1 - 1121 107 VAL HG2 H 0.89 0.02 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr6271.str.corr b/train_model/shifts/bmr6271.str.corr deleted file mode 100644 index 14874d0..0000000 --- a/train_model/shifts/bmr6271.str.corr +++ /dev/null @@ -1,1468 +0,0 @@ -data_6271 - -#Corrected using PDB structure: 2UV0H -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -#102 F CA 56.07 61.31 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -#124 E H 10.30 7.99 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A 0.15 0.75 0.34 -0.04 0.17 -# -#bmr6271.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr6271.str file): -#HA CA CB CO N HN -#N/A +0.45 +0.45 +0.34 -0.04 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A +/-0.14 +/-0.14 +/-0.12 +/-0.30 +/-0.05 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A 0.962 0.997 0.859 0.845 0.670 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A 0.905 0.847 0.737 1.828 0.320 -# -#*Note: CA and CB offsets differences were greater than 0.5ppm, -# Please check for possible misassignment or deuterate effects - - -####################### -# Entry information # -####################### - - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -1H, 13C and 15N assignments of the ligand binding domain of LasR -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Bottomley Matthew J. . - 2 Muraglia Ester ? . - 3 Bazzo Renzo ? . - - stop_ - - _BMRB_accession_number 6271 - _BMRB_flat_file_name bmr6271.str - _Entry_type new - _Submission_date 2004-07-23 - _Accession_date 2004-07-23 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details -; -Chemical shift assignments from the ligand binding domain of the dimeric LasR -protein. -; - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 159 - '15N chemical shifts' 159 - '13C chemical shifts' 499 - - stop_ - - loop_ - _Related_BMRB_accession_number - _Relationship - - 5592 "Same first author" - 5558 "Same first author" - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - - -save_citation - _Saveframe_category entry_citation - - _Citation_title -; -Molecular insights into quorum sensing in the human pathogen Pseudomonas -aeruginosa from the structure of the virulence regulator LasR bound to its -autoinducer -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code . - _PubMed_ID 17363368 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Bottomley Matthew J. . - 2 Muraglia E. . . - 3 Bazzo R. . . - 4 Carf� A. . . - - stop_ - - _Journal_abbreviation "J. Biol. Chem." - _Journal_volume 282 - _Journal_issue 18 - _Page_first 13592 - _Page_last 13600 - _Year 2007 - - loop_ - _Keyword - - LasR - assignment - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name "LasR-LBD dimer" - _Abbreviation_common "LasR-LBD dimer" - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - "LasR-LBD dimer" $LasR-LBD - "3-oxo-c12-homoserine lactone" $C12_HSL - - stop_ - - _System_molecular_weight 43000 - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state "all free" - - loop_ - _Biological_function - - "regulation of virulence gene expression in Pseudomonas aeruginosa bacteria" - - stop_ - - _Details -; -A Ligand-Binding-Domain fragment of the Pseudomonas aeruginosa LasR protein. It is a dimer. -; - -save_ - - - ######################## - # Monomeric polymers # - ######################## - - -save_LasR-LBD - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "LasR Ligand binding domain" - _Name_variant . - _Abbreviation_common "LasR" - _Molecular_mass 20500 - _Mol_thiol_state "all free" - - loop_ - _Biological_function - - "Binds C12-HSL for activation of gene expression" - - stop_ - - - ############################## - # Polymer residue sequence # - ############################## - - - _Residue_count 173 - _Mol_residue_sequence -; -MALVDGFLELERSSGKLEWS -AILQKMASDLGFSKILFGLL -PKDSQDYENAFIVGNYPAAW -REHYDRAGYARVDPTVSHCT -QSVLPIFWEPSIYQTRKQHE -FFEEASAAGLVYGLTMPLHG -ARGELGALSLSVEAENRAEA -NRFMESVLPTLWMLKDYALQ -SGAGLAFEHPVSK -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 ALA 3 LEU 4 VAL 5 ASP - 6 GLY 7 PHE 8 LEU 9 GLU 10 LEU - 11 GLU 12 ARG 13 SER 14 SER 15 GLY - 16 LYS 17 LEU 18 GLU 19 TRP 20 SER - 21 ALA 22 ILE 23 LEU 24 GLN 25 LYS - 26 MET 27 ALA 28 SER 29 ASP 30 LEU - 31 GLY 32 PHE 33 SER 34 LYS 35 ILE - 36 LEU 37 PHE 38 GLY 39 LEU 40 LEU - 41 PRO 42 LYS 43 ASP 44 SER 45 GLN - 46 ASP 47 TYR 48 GLU 49 ASN 50 ALA - 51 PHE 52 ILE 53 VAL 54 GLY 55 ASN - 56 TYR 57 PRO 58 ALA 59 ALA 60 TRP - 61 ARG 62 GLU 63 HIS 64 TYR 65 ASP - 66 ARG 67 ALA 68 GLY 69 TYR 70 ALA - 71 ARG 72 VAL 73 ASP 74 PRO 75 THR - 76 VAL 77 SER 78 HIS 79 CYS 80 THR - 81 GLN 82 SER 83 VAL 84 LEU 85 PRO - 86 ILE 87 PHE 88 TRP 89 GLU 90 PRO - 91 SER 92 ILE 93 TYR 94 GLN 95 THR - 96 ARG 97 LYS 98 GLN 99 HIS 100 GLU - 101 PHE 102 PHE 103 GLU 104 GLU 105 ALA - 106 SER 107 ALA 108 ALA 109 GLY 110 LEU - 111 VAL 112 TYR 113 GLY 114 LEU 115 THR - 116 MET 117 PRO 118 LEU 119 HIS 120 GLY - 121 ALA 122 ARG 123 GLY 124 GLU 125 LEU - 126 GLY 127 ALA 128 LEU 129 SER 130 LEU - 131 SER 132 VAL 133 GLU 134 ALA 135 GLU - 136 ASN 137 ARG 138 ALA 139 GLU 140 ALA - 141 ASN 142 ARG 143 PHE 144 MET 145 GLU - 146 SER 147 VAL 148 LEU 149 PRO 150 THR - 151 LEU 152 TRP 153 MET 154 LEU 155 LYS - 156 ASP 157 TYR 158 ALA 159 LEU 160 GLN - 161 SER 162 GLY 163 ALA 164 GLY 165 LEU - 166 ALA 167 PHE 168 GLU 169 HIS 170 PRO - 171 VAL 172 SER 173 LYS - -stop_ - -save_ - - - ############# - # Ligands # - ############# - - -save_C12_HSL - _Saveframe_category ligand - - _Mol_type non-polymer - _Name_common "3-oxododecanoic acid homoserine lactone" - _Abbreviation_common HSL - _Name_IUPAC . - _BMRB_code C12_HSL - _PDB_code ? - _Standard_residue_derivative . - _Mol_empirical_formula 'C16 H27 N1 O4' - _Mol_charge 0 - _Mol_paramagnetic no - _Mol_aromatic no - _Details . - - loop_ - _Atom_name - _PDB_atom_name - _Atom_type - _Atom_chirality - _Atom_charge - _Atom_oxidation_number - _Atom_unpaired_electrons - - N ? N ? 0 ? ? - CA ? C ? 0 ? ? - CB1 ? C ? 0 ? ? - CB2 ? C ? 0 ? ? - O1 ? O ? 0 ? ? - O2 ? O ? 0 ? ? - CG ? C ? 0 ? ? - H ? H ? 0 ? ? - HA ? H ? 0 ? ? - HB22 ? H ? 0 ? ? - HB23 ? H ? 0 ? ? - HG2 ? H ? 0 ? ? - HG3 ? H ? 0 ? ? - C1 ? C ? 0 ? ? - C2 ? C ? 0 ? ? - C3 ? C ? 0 ? ? - C4 ? C ? 0 ? ? - C5 ? C ? 0 ? ? - C6 ? C ? 0 ? ? - C7 ? C ? 0 ? ? - C8 ? C ? 0 ? ? - C9 ? C ? 0 ? ? - C10 ? C ? 0 ? ? - C11 ? C ? 0 ? ? - C12 ? O ? 0 ? ? - O1 ? O ? 0 ? ? - O3 ? O ? 0 ? ? - H21 ? H ? 0 ? ? - H22 ? H ? 0 ? ? - H41 ? H ? 0 ? ? - H42 ? H ? 0 ? ? - H51 ? H ? 0 ? ? - H52 ? H ? 0 ? ? - H61 ? H ? 0 ? ? - H62 ? H ? 0 ? ? - H71 ? H ? 0 ? ? - H72 ? H ? 0 ? ? - H81 ? H ? 0 ? ? - H82 ? H ? 0 ? ? - H91 ? H ? 0 ? ? - H92 ? H ? 0 ? ? - H101 ? H ? 0 ? ? - H102 ? H ? 0 ? ? - H111 ? H ? 0 ? ? - H112 ? H ? 0 ? ? - H121 ? H ? 0 ? ? - H122 ? H ? 0 ? ? - H123 ? H ? 0 ? ? - - stop_ - - loop_ - _Bond_order - _Bond_atom_one_atom_name - _Bond_atom_two_atom_name - _PDB_bond_atom_one_atom_name - _PDB_bond_atom_two_atom_name - - SING N CA ? ? - SING N H ? ? - SING CA CB1 ? ? - SING CA CB2 ? ? - SING CA HA ? ? - DOUB CB1 O1 ? ? - SING CB1 O2 ? ? - SING CB2 CG ? ? - SING CB2 HB22 ? ? - SING CB2 HB23 ? ? - SING CG O2 ? ? - SING CG HG2 ? ? - SING CG HG3 ? ? - SING C1 N ? ? - DOUB C1 O3 ? ? - SING C1 C2 ? ? - SING C2 C3 ? ? - SING C2 H21 ? ? - SING C2 H22 ? ? - SING C3 C4 ? ? - DOUB C3 O4 ? ? - SING C4 C5 ? ? - SING C4 H41 ? ? - SING C4 H42 ? ? - SING C5 C6 ? ? - SING C5 H51 ? ? - SING C5 H52 ? ? - SING C6 C7 ? ? - SING C6 H61 ? ? - SING C6 H62 ? ? - SING C7 C8 ? ? - SING C7 H71 ? ? - SING C7 H72 ? ? - SING C8 C9 ? ? - SING C8 H81 ? ? - SING C8 H82 ? ? - SING C9 C10 ? ? - SING C9 H91 ? ? - SING C9 H92 ? ? - SING C10 C11 ? ? - SING C10 H101 ? ? - SING C10 H102 ? ? - SING C11 C12 ? ? - SING C11 H111 ? ? - SING C11 H112 ? ? - SING C12 H121 ? ? - SING C12 H122 ? ? - SING C12 H123 ? ? - - stop_ - -save_ - - - #################### - # Natural source # - #################### - - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $LasR-LBD - "Pseudomonas aeruginosa" - 208964 - Eubacteria - . - Pseudomonas - aeruginosa - - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - - $LasR-LBD - "recombinant technology" - "E. coli" - Escherichia - coli - . - - $C12_HSL - "chemical synthesis" - . - . - . - . - - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $LasR-LBD 1.5 mM "[U-2H; U-13C; U-15N]" - $C12_HSL 1.8 mM . - 'sodium phosphate' 40 mM . - 'sodium chloride' 0.15 M . - - stop_ - -save_ - - -####################### -# Sample conditions # -####################### - - -save_sample_cond_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 6.4 0.1 n/a - temperature 303 0.1 K - 'ionic strength' 0.14 0.01 M - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - - -save_chemical_shift_referencing - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - TSP H 1 "methyl protons" ppm 0.00 direct internal ? ? ? 1 - TSP C 13 "methyl protons" ppm 0.0 indirect external ? ? ? 0.251449530 - TSP N 15 "methyl protons" ppm 0.0 indirect external ? ? ? 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - - -save_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_cond_1 - _Chem_shift_reference_set_label $chemical_shift_referencing - _Mol_system_component_name "LasR-LBD dimer" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 MET N N 119.06 0.05 1 - 2 1 MET H H 8.34 0.02 1 - 3 1 MET CA C 55.73 0.15 1 - 4 1 MET CB C 33.06 0.15 1 - 5 1 MET C C 175.95 0.15 1 - 6 2 ALA N N 127.75 0.05 1 - 7 2 ALA H H 8.54 0.02 1 - 8 2 ALA CA C 54.07 0.15 1 - 9 2 ALA CB C 18.66 0.15 1 - 10 2 ALA C C 179.27 0.15 1 - 11 3 LEU N N 119.26 0.05 1 - 12 3 LEU H H 8.18 0.02 1 - 13 3 LEU CA C 57.29 0.15 1 - 14 3 LEU CB C 42.60 0.15 1 - 15 3 LEU C C 178.06 0.15 1 - 16 4 VAL N N 113.66 0.05 1 - 17 4 VAL H H 7.11 0.02 1 - 18 4 VAL CA C 63.47 0.15 1 - 19 4 VAL CB C 32.08 0.15 1 - 20 4 VAL C C 177.02 0.15 1 - 21 5 ASP N N 121.33 0.05 1 - 22 5 ASP H H 7.76 0.02 1 - 23 5 ASP CA C 57.20 0.15 1 - 24 5 ASP CB C 40.72 0.15 1 - 25 5 ASP C C 178.79 0.15 1 - 26 6 GLY N N 106.96 0.05 1 - 27 6 GLY H H 7.83 0.02 1 - 28 6 GLY CA C 46.80 0.15 1 - 29 6 GLY C C 175.68 0.15 1 - 30 7 PHE N N 119.19 0.05 1 - 31 7 PHE H H 7.39 0.02 1 - 32 7 PHE CA C 58.67 0.15 1 - 33 7 PHE CB C 37.34 0.15 1 - 34 7 PHE C C 177.83 0.15 1 - 35 8 LEU N N 118.99 0.05 1 - 36 8 LEU H H 7.56 0.02 1 - 37 8 LEU CA C 57.75 0.15 1 - 38 8 LEU CB C 41.05 0.15 1 - 39 8 LEU C C 178.90 0.15 1 - 40 9 GLU N N 117.88 0.05 1 - 41 9 GLU H H 7.67 0.02 1 - 42 9 GLU CA C 59.41 0.15 1 - 43 9 GLU CB C 29.36 0.15 1 - 44 9 GLU C C 179.62 0.15 1 - 45 10 LEU N N 118.00 0.05 1 - 46 10 LEU H H 7.58 0.02 1 - 47 10 LEU CA C 58.49 0.15 1 - 48 10 LEU CB C 41.43 0.15 1 - 49 10 LEU C C 179.35 0.15 1 - 50 11 GLU N N 117.27 0.05 1 - 51 11 GLU H H 7.79 0.02 1 - 52 11 GLU CA C 58.95 0.15 1 - 53 11 GLU CB C 30.32 0.15 1 - 54 11 GLU C C 177.80 0.15 1 - 55 12 ARG N N 116.65 0.05 1 - 56 12 ARG H H 7.58 0.02 1 - 57 12 ARG CA C 56.52 0.15 1 - 58 12 ARG CB C 30.54 0.15 1 - 59 12 ARG C C 176.36 0.15 1 - 60 13 SER N N 116.62 0.05 1 - 61 13 SER H H 7.37 0.02 1 - 62 13 SER CA C 60.51 0.15 1 - 63 13 SER CB C 64.98 0.15 1 - 64 13 SER C C 174.69 0.15 1 - 65 14 SER CA C 59.00 0.15 1 - 66 14 SER CB C 64.21 0.15 1 - 67 14 SER C C 174.41 0.15 1 - 68 15 GLY N N 108.55 0.05 1 - 69 15 GLY H H 7.52 0.02 1 - 70 15 GLY CA C 44.95 0.15 1 - 71 15 GLY C C 172.81 0.15 1 - 72 16 LYS N N 120.65 0.05 1 - 73 16 LYS H H 8.68 0.02 1 - 74 16 LYS CA C 60.70 0.15 1 - 75 16 LYS CB C 33.07 0.15 1 - 76 16 LYS C C 178.22 0.15 1 - 77 17 LEU N N 121.20 0.05 1 - 78 17 LEU H H 8.48 0.02 1 - 79 17 LEU CA C 58.85 0.15 1 - 80 17 LEU CB C 40.65 0.15 1 - 81 17 LEU C C 180.02 0.15 1 - 82 18 GLU N N 122.29 0.05 1 - 83 18 GLU H H 8.48 0.02 1 - 84 18 GLU CA C 60.05 0.15 1 - 85 18 GLU CB C 29.76 0.15 1 - 86 18 GLU C C 178.16 0.15 1 - 87 19 TRP N N 121.13 0.05 1 - 88 19 TRP H H 8.44 0.02 1 - 89 19 TRP CA C 62.90 0.15 1 - 90 19 TRP CB C 30.04 0.15 1 - 91 19 TRP C C 177.39 0.15 1 - 92 20 SER N N 111.18 0.05 1 - 93 20 SER H H 8.35 0.02 1 - 94 20 SER CA C 61.52 0.15 1 - 95 20 SER CB C 63.43 0.15 1 - 96 20 SER C C 176.74 0.15 1 - 97 21 ALA N N 123.91 0.05 1 - 98 21 ALA H H 7.62 0.02 1 - 99 21 ALA CA C 55.35 0.15 1 - 100 21 ALA CB C 17.89 0.15 1 - 101 21 ALA C C 181.11 0.15 1 - 102 22 ILE N N 121.75 0.05 1 - 103 22 ILE H H 7.92 0.02 1 - 104 22 ILE CA C 64.75 0.15 1 - 105 22 ILE CB C 37.53 0.15 1 - 106 22 ILE C C 178.07 0.15 1 - 107 23 LEU N N 121.51 0.05 1 - 108 23 LEU H H 7.87 0.02 1 - 109 23 LEU CA C 58.39 0.15 1 - 110 23 LEU CB C 40.64 0.15 1 - 111 23 LEU C C 178.37 0.15 1 - 112 24 GLN N N 115.02 0.05 1 - 113 24 GLN H H 7.87 0.02 1 - 114 24 GLN CA C 59.81 0.15 1 - 115 24 GLN CB C 29.16 0.15 1 - 116 24 GLN C C 178.39 0.15 1 - 117 25 LYS N N 122.37 0.05 1 - 118 25 LYS H H 7.79 0.02 1 - 119 25 LYS CA C 59.32 0.15 1 - 120 25 LYS CB C 31.80 0.15 1 - 121 25 LYS C C 177.88 0.15 1 - 122 26 MET N N 118.56 0.05 1 - 123 26 MET H H 8.34 0.02 1 - 124 26 MET CA C 59.96 0.15 1 - 125 26 MET CB C 33.04 0.15 1 - 126 26 MET C C 179.20 0.15 1 - 127 27 ALA N N 119.15 0.05 1 - 128 27 ALA H H 7.85 0.02 1 - 129 27 ALA CA C 55.73 0.15 1 - 130 27 ALA CB C 18.66 0.15 1 - 131 27 ALA C C 179.41 0.15 1 - 132 28 SER N N 114.78 0.05 1 - 133 28 SER H H 8.21 0.02 1 - 134 28 SER CA C 61.62 0.15 1 - 135 28 SER CB C 62.82 0.15 1 - 136 28 SER C C 179.52 0.15 1 - 137 29 ASP N N 125.11 0.05 1 - 138 29 ASP H H 9.00 0.02 1 - 139 29 ASP CA C 57.47 0.15 1 - 140 29 ASP CB C 39.87 0.15 1 - 141 29 ASP C C 178.79 0.15 1 - 142 30 LEU N N 118.42 0.05 1 - 143 30 LEU H H 7.50 0.02 1 - 144 30 LEU CA C 56.37 0.15 1 - 145 30 LEU CB C 43.37 0.15 1 - 146 30 LEU C C 176.93 0.15 1 - 147 31 GLY N N 102.82 0.05 1 - 148 31 GLY H H 7.58 0.02 1 - 149 31 GLY CA C 44.96 0.15 1 - 150 31 GLY C C 174.80 0.15 1 - 151 32 PHE N N 119.22 0.05 1 - 152 32 PHE H H 8.01 0.02 1 - 153 32 PHE CA C 59.68 0.15 1 - 154 32 PHE CB C 39.49 0.15 1 - 155 32 PHE C C 174.70 0.15 1 - 156 33 SER N N 116.08 0.05 1 - 157 33 SER H H 8.64 0.02 1 - 158 33 SER CA C 59.68 0.15 1 - 159 33 SER CB C 63.67 0.15 1 - 160 33 SER C C 175.06 0.15 1 - 161 34 LYS N N 118.37 0.05 1 - 162 34 LYS H H 7.69 0.02 1 - 163 34 LYS CA C 53.98 0.15 1 - 164 34 LYS CB C 36.38 0.15 1 - 165 34 LYS C C 174.85 0.15 1 - 166 35 ILE N N 117.88 0.05 1 - 167 35 ILE H H 9.23 0.02 1 - 168 35 ILE CA C 58.21 0.15 1 - 169 35 ILE CB C 41.23 0.15 1 - 170 35 ILE C C 172.17 0.15 1 - 171 36 LEU N N 125.64 0.05 1 - 172 36 LEU H H 8.63 0.02 1 - 173 36 LEU CA C 55.17 0.15 1 - 174 36 LEU CB C 43.58 0.15 1 - 175 36 LEU C C 173.46 0.15 1 - 176 37 PHE N N 129.18 0.05 1 - 177 37 PHE H H 8.82 0.02 1 - 178 37 PHE CA C 56.65 0.15 1 - 179 37 PHE CB C 41.82 0.15 1 - 180 37 PHE C C 173.09 0.15 1 - 181 38 GLY N N 115.02 0.05 1 - 182 38 GLY H H 8.59 0.02 1 - 183 38 GLY CA C 44.23 0.15 1 - 184 38 GLY C C 171.74 0.15 1 - 185 39 LEU N N 124.10 0.05 1 - 186 39 LEU H H 9.24 0.02 1 - 187 39 LEU CA C 54.99 0.15 1 - 188 39 LEU CB C 48.83 0.15 1 - 189 39 LEU C C 174.02 0.15 1 - 190 40 LEU N N 127.54 0.05 1 - 191 40 LEU H H 9.43 0.02 1 - 192 40 LEU CA C 52.04 0.15 1 - 193 40 LEU CB C 44.94 0.15 1 - 194 40 LEU C C 174.48 0.15 1 - 195 41 PRO CA C 61.90 0.15 1 - 196 41 PRO CB C 31.60 0.15 1 - 197 41 PRO C C 175.37 0.15 1 - 198 42 LYS N N 118.18 0.05 1 - 199 42 LYS H H 7.85 0.02 1 - 200 42 LYS CA C 57.29 0.15 1 - 201 42 LYS CB C 32.57 0.15 1 - 202 42 LYS C C 176.22 0.15 1 - 203 43 ASP N N 118.83 0.05 1 - 204 43 ASP H H 8.41 0.02 1 - 205 43 ASP CA C 56.28 0.15 1 - 206 43 ASP CB C 39.48 0.15 1 - 207 43 ASP C C 174.94 0.15 1 - 208 44 SER N N 113.55 0.05 1 - 209 44 SER H H 7.46 0.02 1 - 210 44 SER CA C 57.85 0.15 1 - 211 44 SER CB C 64.20 0.15 1 - 212 44 SER C C 174.68 0.15 1 - 213 45 GLN N N 124.04 0.05 1 - 214 45 GLN H H 8.48 0.02 1 - 215 45 GLN CA C 54.52 0.15 1 - 216 45 GLN CB C 28.59 0.15 1 - 217 45 GLN C C 174.73 0.15 1 - 218 46 ASP N N 120.92 0.05 1 - 219 46 ASP H H 7.69 0.02 1 - 220 46 ASP CA C 52.79 0.15 1 - 221 46 ASP CB C 39.21 0.15 1 - 222 46 ASP C C 176.43 0.15 1 - 223 47 TYR N N 120.21 0.05 1 - 224 47 TYR H H 7.35 0.02 1 - 225 47 TYR CA C 60.79 0.15 1 - 226 47 TYR CB C 38.12 0.15 1 - 227 47 TYR C C 177.45 0.15 1 - 228 48 GLU N N 117.09 0.05 1 - 229 48 GLU H H 8.87 0.02 1 - 230 48 GLU CA C 59.41 0.15 1 - 231 48 GLU CB C 28.80 0.15 1 - 232 48 GLU C C 176.73 0.15 1 - 233 49 ASN N N 116.50 0.05 1 - 234 49 ASN H H 7.77 0.02 1 - 235 49 ASN CA C 52.78 0.15 1 - 236 49 ASN CB C 39.29 0.15 1 - 237 49 ASN C C 174.63 0.15 1 - 238 50 ALA N N 121.65 0.05 1 - 239 50 ALA H H 7.19 0.02 1 - 240 50 ALA CA C 52.87 0.15 1 - 241 50 ALA CB C 19.25 0.15 1 - 242 50 ALA C C 176.66 0.15 1 - 243 51 PHE N N 123.95 0.05 1 - 244 51 PHE H H 8.70 0.02 1 - 245 51 PHE CA C 58.03 0.15 1 - 246 51 PHE CB C 39.49 0.15 1 - 247 51 PHE C C 174.11 0.15 1 - 248 52 ILE N N 128.19 0.05 1 - 249 52 ILE H H 7.80 0.02 1 - 250 52 ILE CA C 60.14 0.15 1 - 251 52 ILE CB C 41.05 0.15 1 - 252 52 ILE C C 176.20 0.15 1 - 253 53 VAL N N 121.13 0.05 1 - 254 53 VAL H H 8.91 0.02 1 - 255 53 VAL CA C 59.50 0.15 1 - 256 53 VAL CB C 36.17 0.15 1 - 257 53 VAL C C 174.23 0.15 1 - 258 54 GLY N N 107.09 0.05 1 - 259 54 GLY H H 8.00 0.02 1 - 260 54 GLY CA C 44.59 0.15 1 - 261 54 GLY C C 172.89 0.15 1 - 262 55 ASN N N 117.77 0.05 1 - 263 55 ASN H H 8.62 0.02 1 - 264 55 ASN CA C 51.86 0.15 1 - 265 55 ASN CB C 38.65 0.15 1 - 266 55 ASN C C 177.00 0.15 1 - 267 56 TYR N N 120.52 0.05 1 - 268 56 TYR H H 8.16 0.02 1 - 269 56 TYR CA C 59.77 0.15 1 - 270 56 TYR CB C 37.70 0.15 1 - 271 56 TYR C C 178.10 0.15 1 - 272 57 PRO CA C 63.23 0.15 1 - 273 57 PRO CB C 31.69 0.15 1 - 274 57 PRO C C 178.28 0.15 1 - 275 58 ALA N N 129.84 0.05 1 - 276 58 ALA H H 8.83 0.02 1 - 277 58 ALA CA C 56.09 0.15 1 - 278 58 ALA CB C 18.44 0.15 1 - 279 58 ALA C C 180.39 0.15 1 - 280 59 ALA N N 118.83 0.05 1 - 281 59 ALA H H 8.96 0.02 1 - 282 59 ALA CA C 55.27 0.15 1 - 283 59 ALA CB C 18.08 0.15 1 - 284 59 ALA C C 181.27 0.15 1 - 285 60 TRP N N 118.34 0.05 1 - 286 60 TRP H H 6.96 0.02 1 - 287 60 TRP CA C 58.67 0.15 1 - 288 60 TRP CB C 30.73 0.15 1 - 289 60 TRP C C 176.47 0.15 1 - 290 61 ARG N N 117.81 0.05 1 - 291 61 ARG H H 7.90 0.02 1 - 292 61 ARG CA C 60.42 0.15 1 - 293 61 ARG CB C 29.56 0.15 1 - 294 61 ARG C C 177.44 0.15 1 - 295 62 GLU N N 115.98 0.05 1 - 296 62 GLU H H 7.95 0.02 1 - 297 62 GLU CA C 59.41 0.15 1 - 298 62 GLU C C 178.98 0.15 1 - 299 63 HIS N N 118.99 0.05 1 - 300 63 HIS H H 7.55 0.02 1 - 301 63 HIS CA C 58.58 0.15 1 - 302 63 HIS CB C 30.27 0.15 1 - 303 63 HIS C C 175.12 0.15 1 - 304 64 TYR N N 120.13 0.05 1 - 305 64 TYR H H 8.77 0.02 1 - 306 64 TYR CA C 60.05 0.15 1 - 307 64 TYR CB C 38.31 0.15 1 - 308 64 TYR C C 178.61 0.15 1 - 309 65 ASP N N 119.27 0.05 1 - 310 65 ASP H H 7.83 0.02 1 - 311 65 ASP CA C 57.57 0.15 1 - 312 65 ASP CB C 39.67 0.15 1 - 313 65 ASP C C 179.20 0.15 1 - 314 66 ARG N N 121.89 0.05 1 - 315 66 ARG H H 7.99 0.02 1 - 316 66 ARG CA C 59.32 0.15 1 - 317 66 ARG CB C 29.96 0.15 1 - 318 66 ARG C C 178.41 0.15 1 - 319 67 ALA N N 118.81 0.05 1 - 320 67 ALA H H 8.08 0.02 1 - 321 67 ALA CA C 51.86 0.15 1 - 322 67 ALA CB C 17.31 0.15 1 - 323 67 ALA C C 177.76 0.15 1 - 324 68 GLY N N 107.19 0.05 1 - 325 68 GLY H H 7.22 0.02 1 - 326 68 GLY CA C 46.89 0.15 1 - 327 68 GLY C C 178.10 0.15 1 - 328 69 TYR N N 117.10 0.05 1 - 329 69 TYR H H 7.87 0.02 1 - 330 69 TYR CA C 56.10 0.15 1 - 331 69 TYR CB C 33.85 0.15 1 - 332 69 TYR C C 177.34 0.15 1 - 333 70 ALA N N 126.92 0.05 1 - 334 70 ALA H H 9.23 0.02 1 - 335 70 ALA CA C 55.45 0.15 1 - 336 70 ALA CB C 18.25 0.15 1 - 337 70 ALA C C 177.76 0.15 1 - 338 71 ARG N N 109.56 0.05 1 - 339 71 ARG H H 7.02 0.02 1 - 340 71 ARG CA C 56.92 0.15 1 - 341 71 ARG CB C 29.96 0.15 1 - 342 71 ARG C C 175.94 0.15 1 - 343 72 VAL N N 117.00 0.05 1 - 344 72 VAL H H 7.09 0.02 1 - 345 72 VAL CA C 62.17 0.15 1 - 346 72 VAL CB C 34.62 0.15 1 - 347 72 VAL C C 174.15 0.15 1 - 348 73 ASP N N 120.09 0.05 1 - 349 73 ASP H H 7.39 0.02 1 - 350 73 ASP CA C 50.84 0.15 1 - 351 73 ASP CB C 42.03 0.15 1 - 352 73 ASP C C 176.08 0.15 1 - 353 74 PRO CA C 64.02 0.15 1 - 354 74 PRO CB C 32.26 0.15 1 - 355 74 PRO C C 179.45 0.15 1 - 356 75 THR N N 111.61 0.05 1 - 357 75 THR H H 8.52 0.02 1 - 358 75 THR CA C 65.85 0.15 1 - 359 75 THR CB C 68.29 0.15 1 - 360 75 THR C C 176.40 0.15 1 - 361 76 VAL N N 124.76 0.05 1 - 362 76 VAL H H 6.58 0.02 1 - 363 76 VAL CA C 66.95 0.15 1 - 364 76 VAL CB C 31.50 0.15 1 - 365 76 VAL C C 177.96 0.15 1 - 366 77 SER N N 112.49 0.05 1 - 367 77 SER H H 6.90 0.02 1 - 368 77 SER CA C 61.42 0.15 1 - 369 77 SER CB C 62.65 0.15 1 - 370 77 SER C C 179.02 0.15 1 - 371 78 HIS N N 121.04 0.05 1 - 372 78 HIS H H 7.58 0.02 1 - 373 78 HIS CA C 61.16 0.15 1 - 374 78 HIS CB C 31.70 0.15 1 - 375 78 HIS C C 177.54 0.15 1 - 376 79 CYS N N 115.23 0.05 1 - 377 79 CYS H H 7.46 0.02 1 - 378 79 CYS CA C 63.55 0.15 1 - 379 79 CYS CB C 27.62 0.15 1 - 380 79 CYS C C 175.59 0.15 1 - 381 80 THR N N 105.88 0.05 1 - 382 80 THR H H 7.33 0.02 1 - 383 80 THR CA C 64.10 0.15 1 - 384 80 THR CB C 70.04 0.15 1 - 385 80 THR C C 174.64 0.15 1 - 386 81 GLN N N 115.63 0.05 1 - 387 81 GLN H H 7.26 0.02 1 - 388 81 GLN CA C 55.27 0.15 1 - 389 81 GLN CB C 31.40 0.15 1 - 390 81 GLN C C 175.48 0.15 1 - 391 82 SER N N 114.32 0.05 1 - 392 82 SER H H 7.16 0.02 1 - 393 82 SER CA C 55.82 0.15 1 - 394 82 SER CB C 64.20 0.15 1 - 395 82 SER C C 173.58 0.15 1 - 396 83 VAL N N 113.23 0.05 1 - 397 83 VAL H H 7.33 0.02 1 - 398 83 VAL CA C 61.34 0.15 1 - 399 83 VAL CB C 31.90 0.15 1 - 400 83 VAL C C 175.40 0.15 1 - 401 84 LEU N N 122.64 0.05 1 - 402 84 LEU H H 8.75 0.02 1 - 403 84 LEU CA C 52.60 0.15 1 - 404 84 LEU CB C 40.08 0.15 1 - 405 84 LEU C C 174.37 0.15 1 - 406 85 PRO CA C 62.89 0.15 1 - 407 85 PRO CB C 32.09 0.15 1 - 408 85 PRO C C 175.47 0.15 1 - 409 86 ILE N N 117.59 0.05 1 - 410 86 ILE H H 8.26 0.02 1 - 411 86 ILE CA C 58.49 0.15 1 - 412 86 ILE CB C 40.17 0.15 1 - 413 86 ILE C C 174.00 0.15 1 - 414 87 PHE N N 127.59 0.05 1 - 415 87 PHE H H 8.38 0.02 1 - 416 87 PHE CA C 57.84 0.15 1 - 417 87 PHE CB C 39.67 0.15 1 - 418 87 PHE C C 177.58 0.15 1 - 419 88 TRP N N 124.22 0.05 1 - 420 88 TRP H H 8.68 0.02 1 - 421 88 TRP CA C 55.17 0.15 1 - 422 88 TRP CB C 27.22 0.15 1 - 423 88 TRP C C 175.99 0.15 1 - 424 89 GLU N N 124.76 0.05 1 - 425 89 GLU H H 7.63 0.02 1 - 426 89 GLU CA C 54.35 0.15 1 - 427 89 GLU CB C 30.53 0.15 1 - 428 89 GLU C C 174.48 0.15 1 - 429 90 PRO CA C 65.94 0.15 1 - 430 90 PRO CB C 31.67 0.15 1 - 431 90 PRO C C 178.17 0.15 1 - 432 91 SER N N 109.18 0.05 1 - 433 91 SER H H 7.83 0.02 1 - 434 91 SER CA C 60.51 0.15 1 - 435 91 SER CB C 62.65 0.15 1 - 436 91 SER C C 176.23 0.15 1 - 437 92 ILE N N 114.90 0.05 1 - 438 92 ILE H H 7.57 0.02 1 - 439 92 ILE CA C 63.00 0.15 1 - 440 92 ILE CB C 37.54 0.15 1 - 441 92 ILE C C 175.57 0.15 1 - 442 93 TYR N N 121.97 0.05 1 - 443 93 TYR H H 7.19 0.02 1 - 444 93 TYR CA C 57.20 0.15 1 - 445 93 TYR CB C 35.77 0.15 1 - 446 93 TYR C C 174.34 0.15 1 - 447 94 GLN N N 120.79 0.05 1 - 448 94 GLN H H 7.82 0.02 1 - 449 94 GLN CA C 58.21 0.15 1 - 450 94 GLN CB C 31.50 0.15 1 - 451 94 GLN C C 177.34 0.15 1 - 452 95 THR N N 110.58 0.05 1 - 453 95 THR H H 7.96 0.02 1 - 454 95 THR CA C 60.79 0.15 1 - 455 95 THR CB C 71.23 0.15 1 - 456 95 THR C C 175.41 0.15 1 - 457 97 LYS CA C 58.70 0.15 1 - 458 97 LYS CB C 31.60 0.15 1 - 459 97 LYS C C 180.14 0.15 1 - 460 98 GLN N N 118.26 0.05 1 - 461 98 GLN H H 7.85 0.02 1 - 462 98 GLN CA C 59.40 0.15 1 - 463 98 GLN CB C 27.81 0.15 1 - 464 98 GLN C C 178.42 0.15 1 - 465 99 HIS N N 121.09 0.05 1 - 466 99 HIS H H 8.72 0.02 1 - 467 99 HIS CA C 60.51 0.15 1 - 468 99 HIS CB C 28.78 0.15 1 - 469 99 HIS C C 177.41 0.15 1 - 470 100 GLU N N 121.20 0.05 1 - 471 100 GLU H H 7.99 0.02 1 - 472 100 GLU CA C 59.96 0.15 1 - 473 100 GLU CB C 29.37 0.15 1 - 474 100 GLU C C 178.89 0.15 1 - 475 101 PHE N N 120.18 0.05 1 - 476 101 PHE H H 7.92 0.02 1 - 477 101 PHE CA C 61.53 0.15 1 - 478 101 PHE CB C 38.70 0.15 1 - 479 101 PHE C C 175.72 0.15 1 - 480 102 PHE N N 120.52 0.05 1 - 481 102 PHE H H 8.16 0.02 1 - 482 102 PHE CA C 56.37 0.15 1 - 483 102 PHE CB C 35.69 0.15 1 - 484 102 PHE C C 178.06 0.15 1 - 485 103 GLU CA C 59.66 0.15 1 - 486 103 GLU CB C 28.85 0.15 1 - 487 103 GLU C C 179.84 0.15 1 - 488 104 GLU N N 120.65 0.05 1 - 489 104 GLU H H 7.58 0.02 1 - 490 104 GLU CA C 59.78 0.15 1 - 491 104 GLU CB C 29.56 0.15 1 - 492 104 GLU C C 178.75 0.15 1 - 493 105 ALA N N 125.57 0.05 1 - 494 105 ALA H H 8.53 0.02 1 - 495 105 ALA CA C 54.59 0.15 1 - 496 105 ALA CB C 16.71 0.15 1 - 497 105 ALA C C 180.14 0.15 1 - 498 106 SER N N 113.38 0.05 1 - 499 106 SER H H 7.80 0.02 1 - 500 106 SER CA C 61.62 0.15 1 - 501 106 SER CB C 62.66 0.15 1 - 502 106 SER C C 178.10 0.15 1 - 503 107 ALA N N 126.11 0.05 1 - 504 107 ALA H H 7.13 0.02 1 - 505 107 ALA CA C 54.61 0.15 1 - 506 107 ALA CB C 17.48 0.15 1 - 507 107 ALA C C 178.71 0.15 1 - 508 108 ALA N N 119.41 0.05 1 - 509 108 ALA H H 6.82 0.02 1 - 510 108 ALA CA C 52.11 0.15 1 - 511 108 ALA CB C 17.88 0.15 1 - 512 108 ALA C C 176.71 0.15 1 - 513 109 GLY N N 105.26 0.05 1 - 514 109 GLY H H 7.31 0.02 1 - 515 109 GLY CA C 44.91 0.15 1 - 516 109 GLY C C 174.14 0.15 1 - 517 110 LEU N N 125.85 0.05 1 - 518 110 LEU H H 7.50 0.02 1 - 519 110 LEU CA C 53.43 0.15 1 - 520 110 LEU CB C 39.10 0.15 1 - 521 110 LEU C C 173.18 0.15 1 - 522 111 VAL N N 120.27 0.05 1 - 523 111 VAL H H 7.08 0.02 1 - 524 111 VAL CA C 64.84 0.15 1 - 525 111 VAL CB C 34.23 0.15 1 - 526 111 VAL C C 176.29 0.15 1 - 527 112 TYR N N 119.56 0.05 1 - 528 112 TYR H H 8.50 0.02 1 - 529 112 TYR CA C 55.08 0.15 1 - 530 112 TYR CB C 40.07 0.15 1 - 531 112 TYR C C 175.99 0.15 1 - 532 113 GLY N N 112.30 0.05 1 - 533 113 GLY H H 8.76 0.02 1 - 534 113 GLY CA C 46.34 0.15 1 - 535 113 GLY C C 169.54 0.15 1 - 536 114 LEU N N 116.38 0.05 1 - 537 114 LEU H H 7.67 0.02 1 - 538 114 LEU CA C 54.45 0.15 1 - 539 114 LEU CB C 43.38 0.15 1 - 540 114 LEU C C 173.84 0.15 1 - 541 115 THR N N 115.57 0.05 1 - 542 115 THR H H 8.45 0.02 1 - 543 115 THR CA C 62.81 0.15 1 - 544 115 THR CB C 72.57 0.15 1 - 545 115 THR C C 173.10 0.15 1 - 546 116 MET N N 126.93 0.05 1 - 547 116 MET H H 9.49 0.02 1 - 548 116 MET CA C 50.94 0.15 1 - 549 116 MET CB C 32.67 0.15 1 - 550 116 MET C C 172.89 0.15 1 - 551 118 LEU CA C 52.89 0.15 1 - 552 118 LEU CB C 42.44 0.15 1 - 553 118 LEU C C 175.28 0.15 1 - 554 119 HIS N N 121.06 0.05 1 - 555 119 HIS H H 7.98 0.02 1 - 556 119 HIS CA C 54.90 0.15 1 - 557 119 HIS CB C 29.45 0.15 1 - 558 119 HIS C C 174.24 0.15 1 - 559 120 GLY N N 108.30 0.05 1 - 560 120 GLY H H 8.62 0.02 1 - 561 120 GLY CA C 44.87 0.15 1 - 562 120 GLY C C 175.40 0.15 1 - 563 121 ALA N N 121.24 0.05 1 - 564 121 ALA H H 8.99 0.02 1 - 565 121 ALA CA C 53.79 0.15 1 - 566 121 ALA CB C 18.26 0.15 1 - 567 121 ALA C C 178.00 0.15 1 - 568 122 ARG N N 116.52 0.05 1 - 569 122 ARG H H 8.79 0.02 1 - 570 122 ARG CA C 54.62 0.15 1 - 571 122 ARG CB C 28.21 0.15 1 - 572 122 ARG C C 176.95 0.15 1 - 573 123 GLY N N 107.21 0.05 1 - 574 123 GLY H H 7.31 0.02 1 - 575 123 GLY CA C 45.70 0.15 1 - 576 123 GLY C C 173.91 0.15 1 - 577 124 GLU N N 121.73 0.05 1 - 578 124 GLU H H 10.13 0.02 1 - 579 124 GLU CA C 58.95 0.15 1 - 580 124 GLU CB C 29.18 0.15 1 - 581 124 GLU C C 176.31 0.15 1 - 582 125 LEU N N 127.41 0.05 1 - 583 125 LEU H H 8.19 0.02 1 - 584 125 LEU CA C 53.64 0.15 1 - 585 125 LEU CB C 44.73 0.15 1 - 586 125 LEU C C 174.85 0.15 1 - 587 126 GLY N N 113.41 0.05 1 - 588 126 GLY H H 8.91 0.02 1 - 589 126 GLY CA C 46.89 0.15 1 - 590 126 GLY C C 170.69 0.15 1 - 591 127 ALA N N 121.37 0.05 1 - 592 127 ALA H H 8.52 0.02 1 - 593 127 ALA CA C 51.22 0.15 1 - 594 127 ALA CB C 23.15 0.15 1 - 595 127 ALA C C 174.46 0.15 1 - 596 128 LEU N N 122.71 0.05 1 - 597 128 LEU H H 8.56 0.02 1 - 598 128 LEU CA C 53.80 0.15 1 - 599 128 LEU CB C 44.16 0.15 1 - 600 128 LEU C C 174.86 0.15 1 - 601 129 SER N N 126.16 0.05 1 - 602 129 SER H H 9.83 0.02 1 - 603 129 SER CA C 57.10 0.15 1 - 604 129 SER CB C 67.68 0.15 1 - 605 129 SER C C 172.81 0.15 1 - 606 130 LEU CA C 54.13 0.15 1 - 607 130 LEU CB C 45.52 0.15 1 - 608 130 LEU C C 174.05 0.15 1 - 609 131 SER N N 114.11 0.05 1 - 610 131 SER H H 8.91 0.02 1 - 611 131 SER CA C 55.91 0.15 1 - 612 131 SER CB C 66.54 0.15 1 - 613 131 SER C C 174.03 0.15 1 - 614 132 VAL N N 123.66 0.05 1 - 615 132 VAL H H 8.19 0.02 1 - 616 132 VAL CA C 59.41 0.15 1 - 617 132 VAL CB C 36.17 0.15 1 - 618 132 VAL C C 174.02 0.15 1 - 619 133 GLU N N 126.97 0.05 1 - 620 133 GLU H H 8.34 0.02 1 - 621 133 GLU CA C 55.54 0.15 1 - 622 133 GLU CB C 29.36 0.15 1 - 623 133 GLU C C 175.24 0.15 1 - 624 134 ALA N N 124.61 0.05 1 - 625 134 ALA H H 7.96 0.02 1 - 626 134 ALA CA C 51.21 0.15 1 - 627 134 ALA CB C 22.75 0.15 1 - 628 134 ALA C C 176.32 0.15 1 - 629 135 GLU N N 117.63 0.05 1 - 630 135 GLU H H 8.87 0.02 1 - 631 135 GLU CA C 58.12 0.15 1 - 632 135 GLU CB C 30.81 0.15 1 - 633 135 GLU C C 176.64 0.15 1 - 634 136 ASN N N 108.39 0.05 1 - 635 136 ASN H H 7.04 0.02 1 - 636 136 ASN CA C 52.14 0.15 1 - 637 136 ASN CB C 40.06 0.15 1 - 638 136 ASN C C 174.11 0.15 1 - 639 137 ARG N N 120.51 0.05 1 - 640 137 ARG H H 8.67 0.02 1 - 641 137 ARG CA C 59.59 0.15 1 - 642 137 ARG CB C 30.34 0.15 1 - 643 137 ARG C C 177.05 0.15 1 - 644 138 ALA N N 122.60 0.05 1 - 645 138 ALA H H 8.14 0.02 1 - 646 138 ALA CA C 55.63 0.15 1 - 647 138 ALA CB C 17.49 0.15 1 - 648 138 ALA C C 181.48 0.15 1 - 649 139 GLU N N 118.84 0.05 1 - 650 139 GLU H H 8.24 0.02 1 - 651 139 GLU CA C 58.86 0.15 1 - 652 139 GLU CB C 29.57 0.15 1 - 653 139 GLU C C 179.50 0.15 1 - 654 140 ALA N N 122.86 0.05 1 - 655 140 ALA H H 7.52 0.02 1 - 656 140 ALA CA C 55.63 0.15 1 - 657 140 ALA CB C 17.69 0.15 1 - 658 140 ALA C C 179.14 0.15 1 - 659 141 ASN N N 117.87 0.05 1 - 660 141 ASN H H 8.60 0.02 1 - 661 141 ASN CA C 56.46 0.15 1 - 662 141 ASN CB C 37.73 0.15 1 - 663 141 ASN C C 177.82 0.15 1 - 664 142 ARG N N 121.47 0.05 1 - 665 142 ARG H H 7.92 0.02 1 - 666 142 ARG CA C 59.78 0.15 1 - 667 142 ARG CB C 30.08 0.15 1 - 668 142 ARG C C 179.69 0.15 1 - 669 143 PHE N N 119.77 0.05 1 - 670 143 PHE H H 7.88 0.02 1 - 671 143 PHE CA C 61.16 0.15 1 - 672 143 PHE CB C 38.29 0.15 1 - 673 143 PHE C C 178.69 0.15 1 - 674 144 MET N N 119.39 0.05 1 - 675 144 MET H H 8.67 0.02 1 - 676 144 MET CA C 61.16 0.15 1 - 677 144 MET CB C 34.47 0.15 1 - 678 144 MET C C 177.65 0.15 1 - 679 145 GLU N N 116.52 0.05 1 - 680 145 GLU H H 8.35 0.02 1 - 681 145 GLU CA C 60.33 0.15 1 - 682 145 GLU CB C 29.57 0.15 1 - 683 145 GLU C C 178.68 0.15 1 - 684 146 SER N N 113.11 0.05 1 - 685 146 SER H H 7.35 0.02 1 - 686 146 SER CA C 61.62 0.15 1 - 687 146 SER CB C 63.42 0.15 1 - 688 146 SER C C 175.57 0.15 1 - 689 147 VAL N N 112.69 0.05 1 - 690 147 VAL H H 6.87 0.02 1 - 691 147 VAL CA C 60.83 0.15 1 - 692 147 VAL CB C 33.13 0.15 1 - 693 147 VAL C C 176.40 0.15 1 - 694 148 LEU N N 125.63 0.05 1 - 695 148 LEU H H 7.47 0.02 1 - 696 148 LEU CA C 59.89 0.15 1 - 697 148 LEU CB C 40.26 0.15 1 - 698 148 LEU C C 174.44 0.15 1 - 699 149 PRO CA C 66.94 0.15 1 - 700 149 PRO CB C 31.10 0.15 1 - 701 149 PRO C C 178.19 0.15 1 - 702 150 THR N N 110.87 0.05 1 - 703 150 THR H H 7.05 0.02 1 - 704 150 THR CA C 66.96 0.15 1 - 705 150 THR CB C 68.57 0.15 1 - 706 150 THR C C 176.82 0.15 1 - 707 151 LEU N N 121.57 0.05 1 - 708 151 LEU H H 8.19 0.02 1 - 709 151 LEU CA C 57.39 0.15 1 - 710 151 LEU CB C 41.83 0.15 1 - 711 151 LEU C C 176.90 0.15 1 - 712 152 TRP N N 122.88 0.05 1 - 713 152 TRP H H 8.65 0.02 1 - 714 152 TRP CA C 62.07 0.15 1 - 715 152 TRP CB C 27.81 0.15 1 - 716 152 TRP C C 177.30 0.15 1 - 717 153 MET N N 111.44 0.05 1 - 718 153 MET H H 6.53 0.02 1 - 719 153 MET CA C 58.02 0.15 1 - 720 153 MET CB C 33.84 0.15 1 - 721 153 MET C C 178.06 0.15 1 - 722 154 LEU N N 119.20 0.05 1 - 723 154 LEU H H 7.75 0.02 1 - 724 154 LEU CA C 58.67 0.15 1 - 725 154 LEU CB C 41.61 0.15 1 - 726 154 LEU C C 178.48 0.15 1 - 727 155 LYS N N 116.18 0.05 1 - 728 155 LYS H H 8.43 0.02 1 - 729 155 LYS CA C 59.87 0.15 1 - 730 155 LYS CB C 29.56 0.15 1 - 731 155 LYS C C 177.03 0.15 1 - 732 156 ASP N N 119.65 0.05 1 - 733 156 ASP H H 6.87 0.02 1 - 734 156 ASP CA C 58.03 0.15 1 - 735 156 ASP CB C 40.65 0.15 1 - 736 156 ASP C C 178.69 0.15 1 - 737 157 TYR N N 120.07 0.05 1 - 738 157 TYR H H 7.88 0.02 1 - 739 157 TYR CA C 64.38 0.15 1 - 740 157 TYR CB C 38.52 0.15 1 - 741 157 TYR C C 181.05 0.15 1 - 742 158 ALA N N 124.17 0.05 1 - 743 158 ALA H H 9.54 0.02 1 - 744 158 ALA CA C 55.54 0.15 1 - 745 158 ALA CB C 17.52 0.15 1 - 746 158 ALA C C 178.47 0.15 1 - 747 159 LEU N N 120.08 0.05 1 - 748 159 LEU H H 8.22 0.02 1 - 749 159 LEU CA C 59.05 0.15 1 - 750 159 LEU CB C 42.01 0.15 1 - 751 159 LEU C C 177.03 0.15 1 - 752 160 GLN N N 117.30 0.05 1 - 753 160 GLN H H 8.37 0.02 1 - 754 160 GLN CA C 59.23 0.15 1 - 755 160 GLN CB C 27.82 0.15 1 - 756 160 GLN C C 178.69 0.15 1 - 757 161 SER N N 109.79 0.05 1 - 758 161 SER H H 7.73 0.02 1 - 759 161 SER CA C 60.14 0.15 1 - 760 161 SER CB C 63.42 0.15 1 - 761 161 SER C C 177.55 0.15 1 - 762 162 GLY N N 115.42 0.05 1 - 763 162 GLY H H 8.88 0.02 1 - 764 162 GLY CA C 46.89 0.15 1 - 765 162 GLY C C 175.14 0.15 1 - 766 163 ALA N N 121.72 0.05 1 - 767 163 ALA H H 8.44 0.02 1 - 768 163 ALA CA C 55.36 0.15 1 - 769 163 ALA CB C 17.51 0.15 1 - 770 163 ALA C C 179.72 0.15 1 - 771 164 GLY N N 103.02 0.05 1 - 772 164 GLY H H 6.98 0.02 1 - 773 164 GLY CA C 46.24 0.15 1 - 774 164 GLY C C 174.55 0.15 1 - 775 165 LEU N N 118.34 0.05 1 - 776 165 LEU H H 6.70 0.02 1 - 777 165 LEU CA C 55.44 0.15 1 - 778 165 LEU CB C 42.79 0.15 1 - 779 165 LEU C C 178.07 0.15 1 - 780 166 ALA N N 120.10 0.05 1 - 781 166 ALA H H 7.20 0.02 1 - 782 166 ALA CA C 54.62 0.15 1 - 783 166 ALA CB C 17.88 0.15 1 - 784 166 ALA C C 177.70 0.15 1 - 785 167 PHE N N 113.49 0.05 1 - 786 167 PHE H H 7.21 0.02 1 - 787 167 PHE CA C 55.26 0.15 1 - 788 167 PHE CB C 39.68 0.15 1 - 789 167 PHE C C 175.48 0.15 1 - 790 168 GLU N N 121.33 0.05 1 - 791 168 GLU H H 7.76 0.02 1 - 792 168 GLU CA C 56.65 0.15 1 - 793 168 GLU CB C 30.22 0.15 1 - 794 168 GLU C C 175.27 0.15 1 - 795 169 HIS N N 120.13 0.05 1 - 796 169 HIS H H 8.10 0.02 1 - 797 169 HIS CA C 54.26 0.15 1 - 798 169 HIS CB C 31.70 0.15 1 - 799 169 HIS C C 173.49 0.15 1 - 800 170 PRO CA C 63.24 0.15 1 - 801 170 PRO CB C 31.88 0.15 1 - 802 170 PRO C C 177.10 0.15 1 - 803 171 VAL N N 120.84 0.05 1 - 804 171 VAL H H 8.22 0.02 1 - 805 171 VAL CA C 62.54 0.15 1 - 806 171 VAL CB C 32.87 0.15 1 - 807 171 VAL C C 176.34 0.15 1 - 808 172 SER N N 120.38 0.05 1 - 809 172 SER H H 8.27 0.02 1 - 810 172 SER CA C 58.56 0.15 1 - 811 172 SER CB C 63.95 0.15 1 - 812 172 SER C C 173.52 0.15 1 - 813 173 LYS N N 128.92 0.05 1 - 814 173 LYS H H 7.90 0.02 1 - 815 173 LYS CA C 58.04 0.15 1 - 816 173 LYS CB C 33.45 0.15 1 - 817 173 LYS C C 181.32 0.15 1 - -stop_ - -save_ - diff --git a/train_model/shifts/bmr6304.str.corr b/train_model/shifts/bmr6304.str.corr deleted file mode 100644 index 1083c37..0000000 --- a/train_model/shifts/bmr6304.str.corr +++ /dev/null @@ -1,741 +0,0 @@ -data_6304 - -#Corrected using PDB structure: 1WYWB -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -# 75 A N 139.97 128.84 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -# 75 A H 11.00 8.84 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A N/A N/A N/A 0.46 0.06 -# -#bmr6304.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr6304.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A +0.46 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A N/A N/A N/A +/-0.45 +/-0.05 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A N/A N/A N/A 0.857 0.783 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A N/A N/A N/A 1.947 0.239 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Amide chemical shifts of mature human SUMO-1 -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 McIntosh Lawrence P. . - - stop_ - - _BMRB_accession_number 6304 - _BMRB_flat_file_name bmr6304.str - _Entry_type new - _Submission_date 2004-08-27 - _Accession_date 2004-08-27 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 93 - '15N chemical shifts' 93 - - stop_ - - loop_ - _Related_BMRB_accession_number - _Relationship - - 6305 "RanGAP1 C-domain" - 6306 "Sumoylated RanGAP1" - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Structural and Dynamic Independence of Isopeptide-linked RanGAP1 and SUMO-1 -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code . - _PubMed_ID 15355965 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Macauley Matthew S. . - 2 Errington Wesley J. . - 3 Okon Mark . . - 4 Scharpf Manuela . . - 5 Mackereth Cameron D. . - 6 Schulman Brenda A. . - 7 McIntosh Lawrence P. . - - stop_ - - _Journal_abbreviation 'J. Biol. Chem.' - _Journal_volume 279 - _Journal_issue 47 - _Page_first 49131 - _Page_last 49137 - _Year 2004 - - loop_ - _Keyword - - sumo - "ubiquitin-like protein" - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_molecular_system - _Saveframe_category molecular_system - - _Mol_system_name SUMO-1 - _Abbreviation_common SUMO-1 - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - SUMO-1 $SUMO-1 - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state "all free" - - loop_ - _Biological_function - - -; -Sumoylation (covalent isopeptide linkage of Gly97 to the side chain amino group -of a lysine in a target protein) -; - - stop_ - - _Details -; -Residues 1-97 of mature human sumo-1 -; - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_SUMO-1 - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common SUMO-1 - _Name_variant . - _Abbreviation_common SUMO-1 - _Mol_thiol_state "all free" - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 100 - _Mol_residue_sequence -; -GSHMSDQEAKPSTEDLGDKK -EGEYIKLKVIGQDSSEIHFK -VKMTTHLKKLKESYCQRQGV -PMNSLRFLFEGQRIADNHTP -KELGMEEEDVIEVYQEQTGG -; - - loop_ - _Residue_seq_code - _Residue_author_seq_code - _Residue_label - - 1 -3 GLY 2 -2 SER 3 -1 HIS 4 1 MET 5 2 SER - 6 3 ASP 7 4 GLN 8 5 GLU 9 6 ALA 10 7 LYS - 11 8 PRO 12 9 SER 13 10 THR 14 11 GLU 15 12 ASP - 16 13 LEU 17 14 GLY 18 15 ASP 19 16 LYS 20 17 LYS - 21 18 GLU 22 19 GLY 23 20 GLU 24 21 TYR 25 22 ILE - 26 23 LYS 27 24 LEU 28 25 LYS 29 26 VAL 30 27 ILE - 31 28 GLY 32 29 GLN 33 30 ASP 34 31 SER 35 32 SER - 36 33 GLU 37 34 ILE 38 35 HIS 39 36 PHE 40 37 LYS - 41 38 VAL 42 39 LYS 43 40 MET 44 41 THR 45 42 THR - 46 43 HIS 47 44 LEU 48 45 LYS 49 46 LYS 50 47 LEU - 51 48 LYS 52 49 GLU 53 50 SER 54 51 TYR 55 52 CYS - 56 53 GLN 57 54 ARG 58 55 GLN 59 56 GLY 60 57 VAL - 61 58 PRO 62 59 MET 63 60 ASN 64 61 SER 65 62 LEU - 66 63 ARG 67 64 PHE 68 65 LEU 69 66 PHE 70 67 GLU - 71 68 GLY 72 69 GLN 73 70 ARG 74 71 ILE 75 72 ALA - 76 73 ASP 77 74 ASN 78 75 HIS 79 76 THR 80 77 PRO - 81 78 LYS 82 79 GLU 83 80 LEU 84 81 GLY 85 82 MET - 86 83 GLU 87 84 GLU 88 85 GLU 89 86 ASP 90 87 VAL - 91 88 ILE 92 89 GLU 93 90 VAL 94 91 TYR 95 92 GLN - 96 93 GLU 97 94 GLN 98 95 THR 99 96 GLY 100 97 GLY - - stop_ - - _Sequence_homology_query_date 2005-09-22 - _Sequence_homology_query_revised_last_date 2005-09-01 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 2BF8 "B Chain B, Crystal Structure Of Sumo ModifiedUbiquitin Conjugating Enzyme E2-25k" 129.87 77 100 100 2e-38 - PDB 1TGZ "B Chain B, Structure Of Human Senp2 In ComplexWith Sumo-1" 125.00 80 100 100 3e-40 - PDB 1Z5S "B Chain B, Crystal Structure Of A ComplexBetween Ubc9, Sumo-1, Rangap1 And Nup358RANBP2" 121.95 82 100 100 3e-40 - PDB 1WYW "B Chain B, Crystal Structure OfSumo1-Conjugated Thymine Dna Glycosylase" 103.09 97 100 100 3e-50 - PDB 1Y8R "C Chain C, Sumo E1 Activating EnzymeSae1-Sae2-Sumo1-Mg-Atp Complex" 103.09 97 100 100 3e-50 - PDB 1A5R "Structure Determination Of The SmallUbiquitin-Related Modifier Sumo-1, Nmr, 10 Structures" 97.09 103 100 100 3e-50 - DBJ BAB22172.1 "unnamed protein product [Mus musculus]" 99.01 101 100 100 3e-50 - DBJ BAB27379.1 "unnamed protein product [Mus musculus]" 99.01 101 100 100 3e-50 - DBJ BAB93477.1 "ubiquitin-homology domain protein PIC1[Homo sapiens]" 99.01 101 100 100 3e-50 - DBJ BAC40739.1 "unnamed protein product [Mus musculus]" 99.01 101 100 100 3e-50 - EMBL CAA67898.1 "SMT3C protein [Homo sapiens]" 99.01 101 100 100 3e-50 - EMBL CAG46944.1 "UBL1 [Homo sapiens]" 99.01 101 100 100 3e-50 - EMBL CAG46953.1 "UBL1 [Homo sapiens]" 99.01 101 100 100 3e-50 - EMBL CAH92616.1 "hypothetical protein [Pongo pygmaeus]" 99.01 101 100 100 3e-50 - EMBL CAG31129.1 "hypothetical protein [Gallus gallus]" 99.01 101 98 98 3e-49 - GenBank AAH53528.1 "Small ubiquitin-like modifier 1, isoforma precursor [Homo sapiens]" 99.01 101 100 100 3e-50 - GenBank AAH83158.1 "SMT3 suppressor of mif two 3 homolog 1[Mus musculus]" 99.01 101 100 100 3e-50 - GenBank AAI02885.1 "Unknown (protein for MGC:128420) [Bostaurus]" 99.01 101 100 100 3e-50 - GenBank AAP35278.1 "ubiquitin-like 1 (sentrin) [Homosapiens]" 99.01 101 100 100 3e-50 - GenBank AAX32589.1 "SMT3 suppressor of mif two 3-like 1[synthetic construct]" 99.01 101 100 100 3e-50 - REF NP_001005781.1 "small ubiquitin-like modifier 1isoform a precursor [Homo sapiens]" 99.01 101 100 100 3e-50 - REF NP_001009672.1 "SMT3 suppressor of mif two 3homolog 1 [Rattus norvegicus]" 99.01 101 100 100 3e-50 - REF NP_003343.1 "small ubiquitin-like modifier 1 isoforma precursor [Homo sapiens]" 99.01 101 100 100 3e-50 - REF NP_033486.1 "SMT3 suppressor of mif two 3 homolog 1[Mus musculus]" 99.01 101 100 100 3e-50 - REF XP_516035.1 "PREDICTED: similar to SMT3 suppressorof mif two 3 homolog 1; Ubiquitin-like 1; ubiquitin-like1, 12kD; ubiquitin-like 1 (sentrin); SMT3 specificprotease 2 [Pan troglodytes]" 99.01 101 100 100 3e-50 - SWISS-PROT P63165 "SUMO1_HUMAN Small ubiquitin-related modifier1 precursor (SUMO-1) (Ubiquitin-like protein SMT3C)(SMT3 homolog 3) (Ubiquitin-homology domain proteinPIC1) (Ubiquitin-like protein UBL1) (GAP modifyingprotein 1) (GMP1) (Sentrin)" 99.01 101 100 100 3e-50 - SWISS-PROT P63166 "SUMO1_MOUSE Small ubiquitin-related modifier1 precursor (SUMO-1) (Ubiquitin-like protein SMT3C)(SMT3 homolog 3) (Ubiquitin-homology domain proteinPIC1)" 99.01 101 100 100 3e-50 - SWISS-PROT Q5E9D1 "SUMO1_BOVIN Small ubiquitin-related modifier1 precursor (SUMO-1)" 99.01 101 100 100 3e-50 - SWISS-PROT Q5R6J4 "SUMO1_PONPY Small ubiquitin-related modifier1 precursor (SUMO-1)" 99.01 101 100 100 3e-50 - SWISS-PROT Q9MZD5 "SUMO1_CERNI Small ubiquitin-related modifier1 precursor (SUMO-1) (Sentrin)" 99.01 101 99 99 1e-49 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - _Tissue - - $SUMO-1 "Homo sapian" 9606 Eukaryota Animalia Homo sapians . - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $SUMO-1 'recombinant technology' 'E. coli' Escherichia coli BL21 pET28a - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $SUMO-1 ? ? ? - KCl 100 mM . - KPhos 10 mM . - DTT 2 mM . - D2O 10 % . - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_NMRpipe - _Saveframe_category software - - _Name NMRpipe - _Version ? - -save_ - - -save_Felix - _Saveframe_category software - - _Name Felix - _Version ? - -save_ - - -save_Sparky - _Saveframe_category software - - _Name Sparky - _Version ? - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model Unity - _Field_strength 500 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -1H-15N HSQC -15N-editted NOESY-HSQC -15N-editted TOCSY-HSQC -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 6.5 0.1 pH - temperature 290 0 K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0 direct external cylindrical "outside sample" parallel 1.0 - DSS N 15 nitrogen ppm 0 indirect external cylindrical "outside sample" parallel 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique (geminal atoms and geminal methyl # -# groups with identical chemical shifts # -# are assumed to be assigned to # -# stereospecific atoms) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. Tyr HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons or Trp HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_assigned_chemical_shifts - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample - - stop_ - - _Sample_conditions_label $sample_conditions - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name SUMO-1 - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 5 SER H H 8.46 0.02 1 - 2 5 SER N N 117.50 0.1 1 - 3 6 ASP H H 8.47 0.02 1 - 4 6 ASP N N 122.79 0.1 1 - 5 7 GLN H H 8.26 0.02 1 - 7 8 GLU H H 8.28 0.02 1 - 8 8 GLU N N 122.04 0.1 1 - 9 9 ALA H H 8.28 0.02 1 - 10 9 ALA N N 125.87 0.1 1 - 11 10 LYS H H 8.32 0.02 1 - 12 10 LYS N N 122.82 0.1 1 - 13 12 SER H H 8.61 0.02 1 - 14 12 SER N N 117.41 0.1 1 - 15 13 THR H H 8.26 0.02 1 - 16 13 THR N N 116.37 0.1 1 - 17 14 GLU H H 8.38 0.02 1 - 18 14 GLU N N 123.57 0.1 1 - 19 15 ASP H H 8.43 0.02 1 - 20 15 ASP N N 122.72 0.1 1 - 21 16 LEU H H 8.41 0.02 1 - 22 16 LEU N N 124.24 0.1 1 - 23 17 GLY H H 8.47 0.02 1 - 24 17 GLY N N 109.44 0.1 1 - 25 18 ASP H H 8.22 0.02 1 - 26 18 ASP N N 120.95 0.1 1 - 27 19 LYS H H 8.45 0.02 1 - 28 19 LYS N N 122.59 0.1 1 - 29 20 LYS H H 8.36 0.02 1 - 30 20 LYS N N 122.61 0.1 1 - 31 21 GLU H H 8.51 0.02 1 - 32 21 GLU N N 122.41 0.1 1 - 33 22 GLY H H 8.47 0.02 1 - 34 22 GLY N N 110.20 0.1 1 - 35 23 GLU H H 8.32 0.02 1 - 36 23 GLU N N 121.82 0.1 1 - 37 24 TYR H H 8.38 0.02 1 - 38 24 TYR N N 119.85 0.1 1 - 39 25 ILE H H 9.18 0.02 1 - 40 25 ILE N N 117.22 0.1 1 - 41 26 LYS H H 8.63 0.02 1 - 42 26 LYS N N 124.86 0.1 1 - 43 27 LEU H H 8.95 0.02 1 - 44 27 LEU N N 124.65 0.1 1 - 45 28 LYS H H 8.64 0.02 1 - 46 28 LYS N N 121.19 0.1 1 - 47 29 VAL H H 9.12 0.02 1 - 48 29 VAL N N 124.62 0.1 1 - 49 30 ILE H H 9.09 0.02 1 - 50 30 ILE N N 128.81 0.1 1 - 51 31 GLY H H 8.49 0.02 1 - 52 31 GLY N N 113.83 0.1 1 - 53 32 GLN H H 8.77 0.02 1 - 54 32 GLN N N 121.01 0.1 1 - 55 33 ASP H H 8.35 0.02 1 - 56 33 ASP N N 118.87 0.1 1 - 57 34 SER H H 8.02 0.02 1 - 58 34 SER N N 111.63 0.1 1 - 59 35 SER H H 8.10 0.02 1 - 60 35 SER N N 118.01 0.1 1 - 61 36 GLU H H 8.63 0.02 1 - 62 36 GLU N N 122.27 0.1 1 - 63 37 ILE H H 8.83 0.02 1 - 64 37 ILE N N 125.55 0.1 1 - 65 38 HIS H H 8.70 0.02 1 - 66 38 HIS N N 126.16 0.1 1 - 67 39 PHE H H 9.12 0.02 1 - 68 39 PHE N N 120.50 0.1 1 - 69 40 LYS H H 8.79 0.02 1 - 70 40 LYS N N 124.28 0.1 1 - 71 41 VAL H H 9.16 0.02 1 - 72 41 VAL N N 120.19 0.1 1 - 73 42 LYS H H 8.63 0.02 1 - 74 42 LYS N N 122.83 0.1 1 - 75 43 MET H H 8.59 0.02 1 - 76 43 MET N N 120.49 0.1 1 - 77 44 THR H H 7.00 0.02 1 - 78 44 THR N N 100.64 0.1 1 - 79 45 THR H H 7.20 0.02 1 - 80 45 THR N N 121.11 0.1 1 - 81 46 HIS H H 8.82 0.02 1 - 82 46 HIS N N 126.83 0.1 1 - 83 47 LEU H H 9.37 0.02 1 - 84 47 LEU N N 125.29 0.1 1 - 85 48 LYS H H 8.55 0.02 1 - 86 48 LYS N N 121.92 0.1 1 - 87 49 LYS H H 7.52 0.02 1 - 88 49 LYS N N 114.54 0.1 1 - 89 50 LEU H H 6.75 0.02 1 - 90 50 LEU N N 122.43 0.1 1 - 91 51 LYS H H 7.58 0.02 1 - 92 51 LYS N N 118.76 0.1 1 - 93 52 GLU H H 8.52 0.02 1 - 94 52 GLU N N 118.62 0.1 1 - 95 53 SER H H 7.98 0.02 1 - 96 53 SER N N 116.19 0.1 1 - 97 54 TYR H H 8.86 0.02 1 - 98 54 TYR N N 123.19 0.1 1 - 99 55 CYS H H 8.69 0.02 1 - 100 55 CYS N N 117.93 0.1 1 - 101 56 GLN H H 8.34 0.02 1 - 102 56 GLN N N 119.71 0.1 1 - 103 57 ARG H H 8.03 0.02 1 - 105 58 GLN H H 7.82 0.02 1 - 106 58 GLN N N 114.67 0.1 1 - 107 59 GLY H H 7.95 0.02 1 - 108 59 GLY N N 110.28 0.1 1 - 109 60 VAL H H 7.67 0.02 1 - 110 60 VAL N N 112.53 0.1 1 - 111 62 MET H H 9.02 0.02 1 - 112 62 MET N N 125.03 0.1 1 - 113 63 ASN H H 8.44 0.02 1 - 114 63 ASN N N 113.71 0.1 1 - 115 64 SER H H 7.95 0.02 1 - 116 64 SER N N 113.61 0.1 1 - 117 65 LEU H H 7.28 0.02 1 - 118 65 LEU N N 121.47 0.1 1 - 119 66 ARG H H 9.01 0.02 1 - 120 66 ARG N N 120.67 0.1 1 - 121 67 PHE H H 8.94 0.02 1 - 122 67 PHE N N 123.05 0.1 1 - 123 68 LEU H H 9.76 0.02 1 - 124 68 LEU N N 124.73 0.1 1 - 125 69 PHE H H 8.98 0.02 1 - 126 69 PHE N N 119.91 0.1 1 - 127 70 GLU H H 9.39 0.02 1 - 128 70 GLU N N 129.75 0.1 1 - 129 71 GLY H H 8.88 0.02 1 - 130 71 GLY N N 103.66 0.1 1 - 131 72 GLN H H 8.01 0.02 1 - 132 72 GLN N N 121.22 0.1 1 - 133 73 ARG H H 8.69 0.02 1 - 134 73 ARG N N 124.95 0.1 1 - 135 74 ILE H H 9.04 0.02 1 - 136 74 ILE N N 127.46 0.1 1 - 137 75 ALA H H 10.94 0.02 1 - 138 75 ALA N N 139.97 0.1 1 - 139 76 ASP H H 8.78 0.02 1 - 141 77 ASN H H 7.75 0.02 1 - 142 77 ASN N N 110.04 0.1 1 - 143 78 HIS H H 7.17 0.02 1 - 144 78 HIS N N 120.33 0.1 1 - 145 79 THR H H 7.33 0.02 1 - 146 79 THR N N 108.83 0.1 1 - 147 81 LYS H H 8.10 0.02 1 - 148 81 LYS N N 115.85 0.1 1 - 149 82 GLU H H 7.99 0.02 1 - 150 82 GLU N N 121.30 0.1 1 - 151 83 LEU H H 7.50 0.02 1 - 152 83 LEU N N 115.63 0.1 1 - 153 84 GLY H H 7.66 0.02 1 - 154 84 GLY N N 108.56 0.1 1 - 155 85 MET H H 7.64 0.02 1 - 156 85 MET N N 118.22 0.1 1 - 157 86 GLU H H 9.33 0.02 1 - 158 86 GLU N N 121.58 0.1 1 - 159 87 GLU H H 8.30 0.02 1 - 160 87 GLU N N 120.39 0.1 1 - 161 88 GLU H H 9.38 0.02 1 - 162 88 GLU N N 119.47 0.1 1 - 163 89 ASP H H 8.17 0.02 1 - 164 89 ASP N N 120.80 0.1 1 - 165 90 VAL H H 8.21 0.02 1 - 166 90 VAL N N 117.19 0.1 1 - 167 91 ILE H H 9.17 0.02 1 - 168 91 ILE N N 127.85 0.1 1 - 169 92 GLU H H 8.87 0.02 1 - 170 92 GLU N N 126.36 0.1 1 - 171 93 VAL H H 7.79 0.02 1 - 172 93 VAL N N 120.26 0.1 1 - 173 94 TYR H H 8.55 0.02 1 - 174 94 TYR N N 124.74 0.1 1 - 175 95 GLN H H 8.74 0.02 1 - 176 95 GLN N N 121.30 0.1 1 - 177 96 GLU H H 8.44 0.02 1 - 178 96 GLU N N 125.66 0.1 1 - 179 97 GLN H H 8.80 0.02 1 - 181 98 THR H H 8.41 0.02 1 - 183 99 GLY H H 8.52 0.02 1 - 185 100 GLY H H 8.04 0.02 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr6373.str.corr b/train_model/shifts/bmr6373.str.corr deleted file mode 100644 index 9d07273..0000000 --- a/train_model/shifts/bmr6373.str.corr +++ /dev/null @@ -1,1113 +0,0 @@ -data_6373 - -#Corrected using PDB structure: 1JHFB -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 77 V CA 57.17 62.40 -#113 D CA 59.06 52.35 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A -0.21 -0.16 0.03 0.01 -0.03 -# -#bmr6373.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr6373.str file): -#HA CA CB CO N HN -#N/A -0.19 -0.19 +0.03 +0.01 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A +/-0.15 +/-0.18 +/-0.17 +/-0.38 +/-0.07 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A 0.949 0.991 0.739 0.885 0.668 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A 0.788 0.877 0.857 1.917 0.359 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -1H, 13C and 15N backbone resonance assignments of LexA catalytic domain with the - L89P/Q92W/D150H/E152A/K156A mutations -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Okon Mark . . - 2 Pfuetzner Richard A. . - 3 Vockovic Marija . . - 4 Little John W. . - 5 Strynadka Natalie C.J. . - 6 McIntosh Lawrence P. . - - stop_ - - _BMRB_accession_number 6373 - _BMRB_flat_file_name bmr6373.str - _Entry_type new - _Submission_date 2004-10-29 - _Accession_date 2004-11-01 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 125 - '15N chemical shifts' 125 - '13C chemical shifts' 377 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Letter to the Editor: Backbone chemical shift assignments of the LexA -catalytic domain in its active conformation. -; - _Citation_status published - _Citation_type journal - _PubMed_ID 15929009 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Okon Mark . . - 2 Pfuetzner Richard A. . - 3 Vockovic Marija . . - 4 Little John W. . - 5 Strynadka Natalie C.J. . - 6 McIntosh Lawrence P. . - - stop_ - - _Journal_abbreviation "J. Biomol. NMR" - _Journal_volume 31 - _Journal_issue 4 - _Page_first 371 - _Page_last 372 - _Year 2005 - -save_ - - -################################## -# Molecular system description # -################################## - -save_molecular_system_LexA - _Saveframe_category molecular_system - - _Mol_system_name "catalytic domain of LexA L89P/Q92W/D150H/E152A/K156A mutant dimer" - _Abbreviation_common "catalytic domain of LexA L89P/Q92W/D150H/E152A/K156A mutant dimer" - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - "catalytic domain of LexA L89P/Q92W/D150H/E152A/K156A mutant, chain 1" $catalytic_domain_of_LexA_mutant - "catalytic domain of LexA L89P/Q92W/D150H/E152A/K156A mutant, chain 2" $catalytic_domain_of_LexA_mutant - - stop_ - - _System_physical_state native - _System_oligomer_state dimer - _System_paramagnetic no - _System_thiol_state "not present" - - loop_ - _Magnetic_equivalence_ID - _Magnetically_equivalent_system_component - - 1 "catalytic domain of LexA L89P/Q92W/D150H/E152A/K156A mutant, chain 1" - 1 "catalytic domain of LexA L89P/Q92W/D150H/E152A/K156A mutant, chain 2" - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_catalytic_domain_of_LexA_mutant - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "catalytic domain of LexA L89P/Q92W/D150H/E152A/K156A mutant" - _Name_variant . - _Abbreviation_common "catalytic domain of LexA L89P/Q92W/D150H/E152A/K156A mutant" - _Molecular_mass 14850 - _Mol_thiol_state "not present" - - loop_ - _Biological_function - - repressor - - stop_ - - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 135 - _Mol_residue_sequence -; -LLQEEEEGLPLVGRVAAGEP -LPAQWHIEGHYQVDPSLFKP -NADFLLRVSGMSMKDIGIMD -GDLLAVHKTQDVRNGQVVVA -RIHDAVTVARLKKQGNKVEL -LPENSEFKPIVVDLRQQSFT -IEGLAVGVIRNGDWL -; - - loop_ - _Residue_seq_code - _Residue_author_seq_code - _Residue_label - - 1 68 LEU 2 69 LEU 3 70 GLN 4 71 GLU 5 72 GLU - 6 73 GLU 7 74 GLU 8 75 GLY 9 76 LEU 10 77 PRO - 11 78 LEU 12 79 VAL 13 80 GLY 14 81 ARG 15 82 VAL - 16 83 ALA 17 84 ALA 18 85 GLY 19 86 GLU 20 87 PRO - 21 88 LEU 22 89 PRO 23 90 ALA 24 91 GLN 25 92 TRP - 26 93 HIS 27 94 ILE 28 95 GLU 29 96 GLY 30 97 HIS - 31 98 TYR 32 99 GLN 33 100 VAL 34 101 ASP 35 102 PRO - 36 103 SER 37 104 LEU 38 105 PHE 39 106 LYS 40 107 PRO - 41 108 ASN 42 109 ALA 43 110 ASP 44 111 PHE 45 112 LEU - 46 113 LEU 47 114 ARG 48 115 VAL 49 116 SER 50 117 GLY - 51 118 MET 52 119 SER 53 120 MET 54 121 LYS 55 122 ASP - 56 123 ILE 57 124 GLY 58 125 ILE 59 126 MET 60 127 ASP - 61 128 GLY 62 129 ASP 63 130 LEU 64 131 LEU 65 132 ALA - 66 133 VAL 67 134 HIS 68 135 LYS 69 136 THR 70 137 GLN - 71 138 ASP 72 139 VAL 73 140 ARG 74 141 ASN 75 142 GLY - 76 143 GLN 77 144 VAL 78 145 VAL 79 146 VAL 80 147 ALA - 81 148 ARG 82 149 ILE 83 150 HIS 84 151 ASP 85 152 ALA - 86 153 VAL 87 154 THR 88 155 VAL 89 156 ALA 90 157 ARG - 91 158 LEU 92 159 LYS 93 160 LYS 94 161 GLN 95 162 GLY - 96 163 ASN 97 164 LYS 98 165 VAL 99 166 GLU 100 167 LEU - 101 168 LEU 102 169 PRO 103 170 GLU 104 171 ASN 105 172 SER - 106 173 GLU 107 174 PHE 108 175 LYS 109 176 PRO 110 177 ILE - 111 178 VAL 112 179 VAL 113 180 ASP 114 181 LEU 115 182 ARG - 116 183 GLN 117 184 GLN 118 185 SER 119 186 PHE 120 187 THR - 121 188 ILE 122 189 GLU 123 190 GLY 124 191 LEU 125 192 ALA - 126 193 VAL 127 194 GLY 128 195 VAL 129 196 ILE 130 197 ARG - 131 198 ASN 132 199 GLY 133 200 ASP 134 201 TRP 135 202 LEU - - stop_ - - _Sequence_homology_query_date 2005-09-22 - _Sequence_homology_query_revised_last_date 2005-08-25 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1JHE "A Chain A, Lexa L89p Q92w E152a K156a Mutant" 100.00 135 99 99 4e-71 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $catalytic_domain_of_LexA_mutant ? ? Eubacteria ? ? ? - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $catalytic_domain_of_LexA_mutant "recombinant technology" "E. coli" Escherichia coli ? ? - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $catalytic_domain_of_LexA_mutant 1 mM "[U-13C; U-15N]" - "Phosphate buffer" 20 mM . - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_software - _Saveframe_category software - - _Name VNMR - _Version 6.1C - - loop_ - _Vendor - _Address - _Electronic_address - - VARIAN ? ? - - stop_ - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer - _Saveframe_category NMR_spectrometer - - _Manufacturer VARIAN - _Model UNITY-INOVA - _Field_strength 600 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -1H15N HSQC TROSY -HNCA TROSY -HNCACB -(HB)CBCA(CO)NH -HNCO TROSY -15N-edited NOESY -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_conditions - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 7.0 0.1 pH - temperature 303 0.1 K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 "methyl protons" ppm 0 direct internal ? ? ? 1.0 - DSS N 15 "methyl protons" ppm 0 indirect internal ? ? ? 0.101329118 - DSS C 13 "methyl protons" ppm 0 indirect internal ? ? ? 0.251449530 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique (geminal atoms and geminal methyl # -# groups with identical chemical shifts # -# are assumed to be assigned to # -# stereospecific atoms) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. Tyr HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons or Trp HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_assigned_chemical_shifts - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_conditions - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name "catalytic domain of LexA L89P/Q92W/D150H/E152A/K156A mutant, chain 1" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 2 LEU CA C 55.43 0.3 1 - 3 2 LEU CB C 42.24 0.3 1 - 4 3 GLN H H 8.50 0.02 1 - 6 3 GLN CA C 56.27 0.3 1 - 7 3 GLN CB C 29.52 0.3 1 - 8 4 GLU CA C 56.27 0.3 1 - 9 4 GLU C C 176.09 0.1 1 - 10 4 GLU CB C 29.42 0.3 1 - 11 5 GLU H H 8.51 0.02 1 - 12 5 GLU N N 121.03 0.1 1 - 13 5 GLU CA C 56.95 0.3 1 - 14 5 GLU C C 176.64 0.1 1 - 15 5 GLU CB C 29.97 0.3 1 - 16 6 GLU H H 8.29 0.02 1 - 17 6 GLU N N 120.42 0.1 1 - 18 6 GLU CA C 56.86 0.3 1 - 19 6 GLU C C 176.40 0.1 1 - 20 6 GLU CB C 30.28 0.3 1 - 21 7 GLU H H 8.08 0.02 1 - 22 7 GLU N N 120.76 0.1 1 - 23 7 GLU CA C 56.41 0.3 1 - 24 7 GLU C C 176.17 0.1 1 - 26 8 GLY H H 8.15 0.02 1 - 27 8 GLY N N 107.41 0.1 1 - 28 8 GLY CA C 44.13 0.3 1 - 30 9 LEU H H 8.72 0.02 1 - 32 9 LEU CA C 51.90 0.3 1 - 33 9 LEU CB C 45.15 0.3 1 - 34 10 PRO CA C 62.26 0.3 1 - 35 10 PRO C C 176.76 0.1 1 - 36 10 PRO CB C 32.88 0.3 1 - 37 11 LEU H H 8.20 0.02 1 - 38 11 LEU N N 124.60 0.1 1 - 39 11 LEU CA C 53.51 0.3 1 - 40 11 LEU C C 177.42 0.1 1 - 41 11 LEU CB C 41.94 0.3 1 - 42 12 VAL H H 7.76 0.02 1 - 43 12 VAL N N 116.09 0.1 1 - 44 12 VAL CA C 60.05 0.3 1 - 45 12 VAL C C 173.17 0.1 1 - 47 13 GLY H H 6.48 0.02 1 - 48 13 GLY N N 102.85 0.1 1 - 49 13 GLY CA C 44.63 0.3 1 - 50 13 GLY C C 172.16 0.1 1 - 51 14 ARG H H 8.57 0.02 1 - 52 14 ARG N N 120.19 0.1 1 - 53 14 ARG CA C 54.43 0.3 1 - 54 14 ARG C C 175.00 0.1 1 - 55 14 ARG CB C 34.28 0.3 1 - 56 15 VAL H H 8.42 0.02 1 - 57 15 VAL N N 116.65 0.1 1 - 58 15 VAL CA C 59.32 0.3 1 - 59 15 VAL C C 171.40 0.1 1 - 60 15 VAL CB C 34.74 0.3 1 - 61 16 ALA H H 6.79 0.02 1 - 62 16 ALA N N 129.18 0.1 1 - 63 16 ALA CA C 52.31 0.3 1 - 64 16 ALA C C 176.42 0.1 1 - 65 16 ALA CB C 22.14 0.3 1 - 66 17 ALA H H 8.67 0.02 1 - 67 17 ALA N N 131.10 0.1 1 - 68 17 ALA CA C 52.04 0.3 1 - 69 17 ALA C C 176.55 0.1 1 - 71 18 GLY H H 6.53 0.02 1 - 72 18 GLY N N 104.94 0.1 1 - 73 18 GLY CA C 45.24 0.3 1 - 75 19 GLU H H 8.44 0.02 1 - 77 19 GLU CA C 54.61 0.3 1 - 78 19 GLU CB C 29.82 0.3 1 - 79 20 PRO CA C 63.95 0.3 1 - 81 20 PRO CB C 32.14 0.3 1 - 82 21 LEU H H 8.02 0.02 1 - 84 21 LEU CA C 50.97 0.3 1 - 85 21 LEU CB C 45.86 0.3 1 - 86 22 PRO CA C 63.20 0.3 1 - 87 22 PRO C C 176.14 0.1 1 - 88 22 PRO CB C 31.39 0.3 1 - 89 23 ALA H H 7.96 0.02 1 - 90 23 ALA N N 126.35 0.1 1 - 91 23 ALA CA C 52.70 0.3 1 - 92 23 ALA C C 175.58 0.1 1 - 93 23 ALA CB C 21.38 0.3 1 - 94 24 GLN H H 8.50 0.02 1 - 95 24 GLN N N 123.68 0.1 1 - 96 24 GLN CA C 54.50 0.3 1 - 97 24 GLN C C 175.64 0.1 1 - 98 24 GLN CB C 28.77 0.3 1 - 99 25 TRP H H 8.51 0.02 1 - 100 25 TRP N N 126.53 0.1 1 - 101 25 TRP CA C 55.83 0.3 1 - 102 25 TRP C C 176.77 0.1 1 - 103 25 TRP CB C 29.41 0.3 1 - 104 25 TRP NE1 N 126.62 0.1 1 - 105 25 TRP HE1 H 9.82 0.03 1 - 106 26 HIS H H 8.98 0.02 1 - 107 26 HIS N N 120.90 0.1 1 - 108 26 HIS CA C 55.65 0.3 1 - 109 26 HIS C C 173.49 0.1 1 - 110 26 HIS CB C 31.00 0.3 1 - 111 27 ILE H H 8.46 0.02 1 - 112 27 ILE N N 123.02 0.1 1 - 113 27 ILE CA C 64.04 0.3 1 - 114 27 ILE C C 176.31 0.1 1 - 115 27 ILE CB C 37.65 0.3 1 - 116 28 GLU H H 8.88 0.02 1 - 117 28 GLU N N 126.57 0.1 1 - 118 28 GLU CA C 56.13 0.3 1 - 119 28 GLU C C 175.97 0.1 1 - 121 29 GLY H H 7.29 0.02 1 - 122 29 GLY N N 106.61 0.1 1 - 123 29 GLY CA C 44.65 0.3 1 - 124 29 GLY C C 172.65 0.1 1 - 125 30 HIS H H 8.29 0.02 1 - 126 30 HIS N N 117.13 0.1 1 - 127 30 HIS CA C 56.28 0.3 1 - 128 30 HIS C C 173.93 0.1 1 - 129 30 HIS CB C 32.95 0.3 1 - 130 31 TYR H H 9.00 0.02 1 - 131 31 TYR N N 120.63 0.1 1 - 132 31 TYR CA C 56.66 0.3 1 - 133 31 TYR C C 175.88 0.1 1 - 134 31 TYR CB C 41.56 0.3 1 - 135 32 GLN H H 9.57 0.02 1 - 136 32 GLN N N 126.17 0.1 1 - 137 32 GLN CA C 56.48 0.3 1 - 138 32 GLN C C 173.11 0.1 1 - 139 32 GLN CB C 26.89 0.3 1 - 140 33 VAL H H 7.56 0.02 1 - 141 33 VAL N N 125.39 0.1 1 - 142 33 VAL CA C 60.37 0.3 1 - 144 33 VAL CB C 35.75 0.3 1 - 145 34 ASP H H 7.56 0.02 1 - 147 34 ASP CA C 52.04 0.3 1 - 148 34 ASP CB C 42.92 0.3 1 - 149 35 PRO CA C 65.44 0.3 1 - 150 35 PRO C C 178.81 0.1 1 - 151 35 PRO CB C 33.07 0.3 1 - 152 36 SER H H 8.61 0.02 1 - 153 36 SER N N 110.90 0.1 1 - 154 36 SER CA C 59.29 0.3 1 - 155 36 SER C C 174.89 0.1 1 - 156 36 SER CB C 63.27 0.3 1 - 157 37 LEU H H 7.72 0.02 1 - 158 37 LEU N N 122.26 0.1 1 - 159 37 LEU CA C 56.94 0.3 1 - 160 37 LEU C C 176.06 0.1 1 - 161 37 LEU CB C 42.33 0.3 1 - 162 38 PHE H H 6.99 0.02 1 - 163 38 PHE N N 116.71 0.1 1 - 164 38 PHE CA C 55.32 0.3 1 - 166 38 PHE CB C 41.27 0.3 1 - 167 39 LYS H H 9.01 0.02 1 - 169 39 LYS CA C 53.27 0.3 1 - 170 39 LYS CB C 35.48 0.3 1 - 171 40 PRO CA C 63.10 0.3 1 - 172 40 PRO CB C 33.16 0.3 1 - 173 41 ASN H H 7.74 0.02 1 - 174 41 ASN N N 111.69 0.1 1 - 175 41 ASN CA C 53.71 0.3 1 - 176 41 ASN C C 175.32 0.1 1 - 177 41 ASN CB C 39.93 0.3 1 - 178 42 ALA H H 7.82 0.02 1 - 179 42 ALA N N 121.02 0.1 1 - 180 42 ALA CA C 52.19 0.3 1 - 181 42 ALA C C 175.38 0.1 1 - 182 42 ALA CB C 21.56 0.3 1 - 183 43 ASP H H 9.21 0.02 1 - 184 43 ASP N N 118.79 0.1 1 - 185 43 ASP CA C 56.07 0.3 1 - 186 43 ASP C C 175.81 0.1 1 - 187 43 ASP CB C 45.08 0.3 1 - 188 44 PHE H H 7.76 0.02 1 - 189 44 PHE N N 112.01 0.1 1 - 190 44 PHE CA C 56.47 0.3 1 - 191 44 PHE C C 171.64 0.1 1 - 192 44 PHE CB C 39.93 0.3 1 - 193 45 LEU H H 9.10 0.02 1 - 194 45 LEU N N 117.73 0.1 1 - 195 45 LEU CA C 52.57 0.3 1 - 196 45 LEU C C 175.59 0.1 1 - 197 45 LEU CB C 46.47 0.3 1 - 198 46 LEU H H 8.43 0.02 1 - 199 46 LEU N N 118.95 0.1 1 - 200 46 LEU CA C 52.47 0.3 1 - 201 46 LEU C C 175.09 0.1 1 - 202 46 LEU CB C 47.75 0.3 1 - 203 47 ARG H H 8.93 0.02 1 - 204 47 ARG N N 122.10 0.1 1 - 205 47 ARG CA C 54.73 0.3 1 - 206 47 ARG C C 175.66 0.1 1 - 207 47 ARG CB C 31.03 0.3 1 - 208 48 VAL H H 9.28 0.02 1 - 209 48 VAL N N 129.43 0.1 1 - 210 48 VAL CA C 63.59 0.3 1 - 211 48 VAL C C 176.97 0.1 1 - 212 48 VAL CB C 32.28 0.3 1 - 213 49 SER H H 8.92 0.02 1 - 214 49 SER N N 124.91 0.1 1 - 215 49 SER CA C 55.95 0.3 1 - 216 49 SER C C 174.75 0.1 1 - 218 50 GLY H H 10.08 0.02 1 - 219 50 GLY N N 119.57 0.1 1 - 220 50 GLY CA C 44.14 0.3 1 - 221 50 GLY C C 175.23 0.1 1 - 222 51 MET H H 7.94 0.02 1 - 223 51 MET N N 112.61 0.1 1 - 224 51 MET CA C 54.75 0.3 1 - 225 51 MET C C 179.89 0.1 1 - 226 51 MET CB C 33.23 0.3 1 - 227 52 SER H H 7.92 0.02 1 - 228 52 SER N N 119.62 0.1 1 - 229 52 SER CA C 62.62 0.3 1 - 230 52 SER C C 170.71 0.1 1 - 231 52 SER CB C 61.09 0.3 1 - 232 53 MET H H 8.27 0.02 1 - 233 53 MET N N 117.11 0.1 1 - 234 53 MET CA C 52.80 0.3 1 - 235 53 MET C C 176.18 0.1 1 - 236 53 MET CB C 31.13 0.3 1 - 237 54 LYS H H 9.45 0.02 1 - 238 54 LYS N N 121.02 0.1 1 - 239 54 LYS CA C 59.49 0.3 1 - 240 54 LYS C C 179.98 0.1 1 - 241 54 LYS CB C 33.22 0.3 1 - 242 55 ASP H H 7.33 0.02 1 - 243 55 ASP N N 119.88 0.1 1 - 244 55 ASP CA C 57.40 0.3 1 - 245 55 ASP C C 178.37 0.1 1 - 246 55 ASP CB C 39.34 0.3 1 - 247 56 ILE H H 7.35 0.02 1 - 248 56 ILE N N 108.48 0.1 1 - 249 56 ILE CA C 60.79 0.3 1 - 250 56 ILE C C 176.17 0.1 1 - 252 57 GLY H H 8.27 0.02 1 - 253 57 GLY N N 108.91 0.1 1 - 254 57 GLY CA C 47.48 0.3 1 - 255 57 GLY C C 174.90 0.1 1 - 256 58 ILE H H 6.89 0.02 1 - 257 58 ILE N N 122.28 0.1 1 - 258 58 ILE CA C 61.13 0.3 1 - 259 58 ILE C C 173.95 0.1 1 - 260 58 ILE CB C 36.90 0.3 1 - 261 59 MET H H 9.21 0.02 1 - 262 59 MET N N 127.02 0.1 1 - 263 59 MET CA C 51.81 0.3 1 - 264 59 MET C C 175.43 0.1 1 - 265 59 MET CB C 34.38 0.3 1 - 266 60 ASP H H 6.99 0.02 1 - 267 60 ASP N N 120.13 0.1 1 - 268 60 ASP CA C 57.34 0.3 1 - 269 60 ASP C C 176.99 0.1 1 - 271 61 GLY H H 9.05 0.02 1 - 272 61 GLY N N 116.71 0.1 1 - 273 61 GLY CA C 45.26 0.3 1 - 274 61 GLY C C 174.60 0.1 1 - 275 62 ASP H H 8.16 0.02 1 - 276 62 ASP N N 123.10 0.1 1 - 277 62 ASP CA C 55.67 0.3 1 - 278 62 ASP C C 174.94 0.1 1 - 279 62 ASP CB C 40.95 0.3 1 - 280 63 LEU H H 8.54 0.02 1 - 281 63 LEU N N 117.53 0.1 1 - 282 63 LEU CA C 53.36 0.3 1 - 283 63 LEU C C 174.78 0.1 1 - 284 63 LEU CB C 41.83 0.3 1 - 285 64 LEU H H 9.55 0.02 1 - 286 64 LEU N N 125.75 0.1 1 - 287 64 LEU CA C 52.82 0.3 1 - 288 64 LEU C C 174.96 0.1 1 - 289 64 LEU CB C 46.16 0.3 1 - 290 65 ALA H H 8.21 0.02 1 - 291 65 ALA N N 129.23 0.1 1 - 292 65 ALA CA C 50.71 0.3 1 - 293 65 ALA C C 176.41 0.1 1 - 294 65 ALA CB C 17.94 0.3 1 - 295 66 VAL H H 8.37 0.02 1 - 296 66 VAL N N 123.48 0.1 1 - 297 66 VAL CA C 60.65 0.3 1 - 298 66 VAL C C 174.78 0.1 1 - 299 66 VAL CB C 33.78 0.3 1 - 300 67 HIS H H 9.29 0.02 1 - 301 67 HIS N N 128.60 0.1 1 - 302 67 HIS CA C 54.21 0.3 1 - 303 67 HIS C C 174.04 0.1 1 - 304 67 HIS CB C 31.39 0.3 1 - 305 68 LYS H H 10.39 0.02 1 - 306 68 LYS N N 132.81 0.1 1 - 307 68 LYS CA C 57.81 0.3 1 - 308 68 LYS C C 174.12 0.1 1 - 309 68 LYS CB C 32.32 0.3 1 - 310 69 THR H H 7.16 0.02 1 - 311 69 THR N N 122.00 0.1 1 - 312 69 THR CA C 60.62 0.3 1 - 313 69 THR C C 170.54 0.1 1 - 314 69 THR CB C 67.12 0.3 1 - 315 70 GLN H H 8.24 0.02 1 - 316 70 GLN N N 119.13 0.1 1 - 317 70 GLN CA C 55.29 0.3 1 - 318 70 GLN C C 175.90 0.1 1 - 319 70 GLN CB C 30.36 0.3 1 - 320 71 ASP H H 8.90 0.02 1 - 321 71 ASP N N 125.95 0.1 1 - 322 71 ASP CA C 53.92 0.3 1 - 323 71 ASP C C 174.15 0.1 1 - 324 71 ASP CB C 40.06 0.3 1 - 325 72 VAL H H 7.41 0.02 1 - 326 72 VAL N N 114.41 0.1 1 - 327 72 VAL CA C 59.12 0.3 1 - 328 72 VAL C C 175.00 0.1 1 - 329 72 VAL CB C 35.01 0.3 1 - 330 73 ARG H H 8.77 0.02 1 - 331 73 ARG N N 121.01 0.1 1 - 332 73 ARG CA C 53.60 0.3 1 - 333 73 ARG C C 175.14 0.1 1 - 334 73 ARG CB C 33.48 0.3 1 - 335 74 ASN H H 8.49 0.02 1 - 336 74 ASN N N 118.49 0.1 1 - 337 74 ASN CA C 53.95 0.3 1 - 338 74 ASN C C 177.05 0.1 1 - 340 75 GLY H H 9.38 0.02 1 - 341 75 GLY N N 110.76 0.1 1 - 342 75 GLY CA C 45.31 0.3 1 - 343 75 GLY C C 174.66 0.1 1 - 344 76 GLN H H 7.79 0.02 1 - 345 76 GLN N N 119.17 0.1 1 - 346 76 GLN CA C 56.22 0.3 1 - 347 76 GLN C C 175.09 0.1 1 - 348 76 GLN CB C 29.27 0.3 1 - 349 77 VAL H H 8.67 0.02 1 - 350 77 VAL N N 122.20 0.1 1 - 351 77 VAL CA C 57.19 0.3 1 - 352 77 VAL C C 174.55 0.1 1 - 353 77 VAL CB C 29.84 0.3 1 - 354 78 VAL H H 8.92 0.02 1 - 355 78 VAL N N 120.15 0.1 1 - 356 78 VAL CA C 58.29 0.3 1 - 357 78 VAL C C 173.47 0.1 1 - 358 78 VAL CB C 35.75 0.3 1 - 359 79 VAL H H 8.21 0.02 1 - 360 79 VAL N N 118.21 0.1 1 - 361 79 VAL CA C 61.07 0.3 1 - 362 79 VAL C C 174.77 0.1 1 - 363 79 VAL CB C 32.17 0.3 1 - 364 80 ALA H H 9.12 0.02 1 - 365 80 ALA N N 130.65 0.1 1 - 366 80 ALA CA C 50.11 0.3 1 - 367 80 ALA C C 173.53 0.1 1 - 368 80 ALA CB C 24.19 0.3 1 - 369 81 ARG H H 8.97 0.02 1 - 370 81 ARG N N 121.85 0.1 1 - 371 81 ARG CA C 53.82 0.3 1 - 372 81 ARG C C 174.65 0.1 1 - 373 81 ARG CB C 33.39 0.3 1 - 374 82 ILE H H 9.19 0.02 1 - 375 82 ILE N N 127.79 0.1 1 - 376 82 ILE CA C 60.61 0.3 1 - 377 82 ILE C C 177.27 0.3 1 - 378 82 ILE CB C 39.98 0.3 1 - 379 83 HIS H H 8.90 0.02 1 - 380 83 HIS N N 126.13 0.1 1 - 381 83 HIS CA C 59.17 0.3 1 - 382 83 HIS C C 173.37 0.1 1 - 383 83 HIS CB C 28.71 0.3 1 - 384 84 ASP H H 8.48 0.02 1 - 385 84 ASP N N 121.16 0.1 1 - 386 84 ASP CA C 57.49 0.3 1 - 387 84 ASP C C 174.73 0.1 1 - 388 84 ASP CB C 39.51 0.3 1 - 389 85 ALA H H 7.97 0.02 1 - 390 85 ALA N N 124.71 0.1 1 - 391 85 ALA CA C 51.56 0.3 1 - 392 85 ALA C C 175.78 0.1 1 - 393 85 ALA CB C 21.99 0.3 1 - 394 86 VAL H H 8.64 0.02 1 - 395 86 VAL N N 114.89 0.1 1 - 396 86 VAL CA C 59.25 0.3 1 - 397 86 VAL C C 175.89 0.1 1 - 398 86 VAL CB C 35.77 0.3 1 - 399 87 THR H H 8.84 0.02 1 - 400 87 THR N N 119.62 0.1 1 - 401 87 THR CA C 59.40 0.3 1 - 402 87 THR C C 170.28 0.1 1 - 403 87 THR CB C 71.62 0.3 1 - 404 88 VAL H H 8.14 0.02 1 - 405 88 VAL N N 124.91 0.1 1 - 406 88 VAL CA C 57.38 0.3 1 - 407 88 VAL C C 172.02 0.1 1 - 408 88 VAL CB C 33.70 0.3 1 - 409 89 ALA H H 8.50 0.02 1 - 410 89 ALA N N 125.96 0.1 1 - 411 89 ALA CA C 51.09 0.3 1 - 412 89 ALA C C 175.19 0.1 1 - 413 89 ALA CB C 24.02 0.3 1 - 414 90 ARG H H 9.24 0.02 1 - 415 90 ARG N N 119.80 0.1 1 - 416 90 ARG CA C 56.11 0.3 1 - 417 90 ARG C C 176.24 0.1 1 - 418 90 ARG CB C 31.52 0.3 1 - 419 91 LEU H H 8.51 0.02 1 - 420 91 LEU N N 126.64 0.1 1 - 421 91 LEU CA C 55.87 0.3 1 - 422 91 LEU C C 177.12 0.1 1 - 423 91 LEU CB C 44.45 0.3 1 - 424 92 LYS H H 8.82 0.02 1 - 425 92 LYS N N 128.67 0.1 1 - 426 92 LYS CA C 56.63 0.3 1 - 427 92 LYS C C 173.89 0.1 1 - 428 92 LYS CB C 34.72 0.3 1 - 429 93 LYS H H 9.40 0.02 1 - 430 93 LYS N N 129.44 0.1 1 - 431 93 LYS CA C 56.02 0.3 1 - 433 93 LYS CB C 34.90 0.3 1 - 434 94 GLN H H 8.79 0.02 1 - 438 96 ASN CA C 53.86 0.3 1 - 439 96 ASN C C 173.18 0.1 1 - 440 96 ASN CB C 39.37 0.3 1 - 441 97 LYS H H 7.85 0.02 1 - 442 97 LYS N N 119.81 0.1 1 - 443 97 LYS CA C 55.06 0.3 1 - 444 97 LYS C C 174.83 0.1 1 - 445 97 LYS CB C 34.85 0.3 1 - 446 98 VAL H H 8.76 0.02 1 - 447 98 VAL N N 124.48 0.1 1 - 448 98 VAL CA C 61.19 0.3 1 - 449 98 VAL C C 173.87 0.1 1 - 450 98 VAL CB C 34.61 0.3 1 - 451 99 GLU H H 8.78 0.02 1 - 452 99 GLU N N 125.56 0.1 1 - 453 99 GLU CA C 54.75 0.3 1 - 454 99 GLU C C 174.38 0.1 1 - 455 99 GLU CB C 33.06 0.3 1 - 456 100 LEU H H 9.04 0.02 1 - 457 100 LEU N N 124.30 0.1 1 - 458 100 LEU CA C 52.54 0.3 1 - 460 100 LEU CB C 41.11 0.3 1 - 461 101 LEU H H 9.65 0.02 1 - 463 101 LEU CA C 52.79 0.3 1 - 464 101 LEU CB C 42.47 0.3 1 - 465 102 PRO CA C 61.61 0.3 1 - 466 102 PRO C C 175.82 0.1 1 - 467 102 PRO CB C 32.51 0.3 1 - 468 103 GLU H H 8.60 0.02 1 - 469 103 GLU N N 123.89 0.1 1 - 470 103 GLU CA C 54.68 0.3 1 - 471 103 GLU C C 173.55 0.1 1 - 472 103 GLU CB C 29.52 0.3 1 - 473 104 ASN H H 6.92 0.02 1 - 474 104 ASN N N 115.52 0.1 1 - 475 104 ASN CA C 54.53 0.3 1 - 476 104 ASN C C 176.91 0.1 1 - 477 104 ASN CB C 38.82 0.3 1 - 478 105 SER H H 9.38 0.02 1 - 479 105 SER N N 123.48 0.1 1 - 480 105 SER CA C 61.26 0.3 1 - 481 105 SER C C 175.29 0.1 1 - 482 105 SER CB C 63.09 0.3 1 - 483 106 GLU H H 8.59 0.02 1 - 484 106 GLU N N 119.78 0.1 1 - 485 106 GLU CA C 57.03 0.3 1 - 486 106 GLU C C 174.27 0.1 1 - 487 106 GLU CB C 29.91 0.3 1 - 488 107 PHE H H 8.20 0.02 1 - 489 107 PHE N N 120.18 0.1 1 - 490 107 PHE CA C 57.18 0.3 1 - 492 107 PHE CB C 41.21 0.3 1 - 493 108 LYS H H 8.63 0.02 1 - 495 108 LYS CA C 53.08 0.3 1 - 496 108 LYS CB C 33.04 0.3 1 - 497 109 PRO CA C 63.20 0.3 1 - 498 109 PRO C C 176.28 0.1 1 - 499 109 PRO CB C 32.88 0.3 1 - 500 110 ILE H H 8.09 0.02 1 - 501 110 ILE N N 123.91 0.1 1 - 502 110 ILE CA C 61.03 0.3 1 - 503 110 ILE C C 174.90 0.1 1 - 504 110 ILE CB C 40.25 0.3 1 - 505 111 VAL H H 8.54 0.02 1 - 506 111 VAL N N 127.37 0.1 1 - 507 111 VAL CA C 61.36 0.3 1 - 508 111 VAL C C 175.57 0.1 1 - 509 111 VAL CB C 33.10 0.3 1 - 510 112 VAL H H 9.29 0.02 1 - 511 112 VAL N N 128.85 0.1 1 - 512 112 VAL CA C 60.75 0.3 1 - 513 112 VAL C C 174.08 0.1 1 - 514 112 VAL CB C 34.70 0.3 1 - 515 113 ASP H H 8.64 0.02 1 - 516 113 ASP N N 126.13 0.1 1 - 517 113 ASP CA C 59.08 0.3 1 - 518 113 ASP C C 177.61 0.1 1 - 519 113 ASP CB C 40.18 0.3 1 - 520 114 LEU H H 8.93 0.02 1 - 521 114 LEU N N 126.14 0.1 1 - 522 114 LEU CA C 56.85 0.3 1 - 523 114 LEU C C 178.66 0.1 1 - 524 114 LEU CB C 41.67 0.3 1 - 525 115 ARG H H 8.70 0.02 1 - 526 115 ARG N N 116.46 0.1 1 - 527 115 ARG CA C 57.47 0.3 1 - 528 115 ARG C C 177.58 0.1 1 - 529 115 ARG CB C 30.35 0.3 1 - 530 116 GLN H H 7.59 0.02 1 - 531 116 GLN N N 114.38 0.1 1 - 532 116 GLN CA C 55.98 0.3 1 - 533 116 GLN C C 175.43 0.1 1 - 534 116 GLN CB C 31.92 0.3 1 - 535 117 GLN H H 7.95 0.02 1 - 536 117 GLN N N 117.66 0.1 1 - 537 117 GLN CA C 55.10 0.3 1 - 538 117 GLN C C 174.51 0.1 1 - 539 117 GLN CB C 32.30 0.3 1 - 540 118 SER H H 8.10 0.02 1 - 541 118 SER N N 116.37 0.1 1 - 542 118 SER CA C 58.11 0.3 1 - 543 118 SER C C 173.14 0.1 1 - 544 118 SER CB C 63.65 0.3 1 - 545 119 PHE H H 8.23 0.02 1 - 546 119 PHE N N 126.61 0.1 1 - 547 119 PHE CA C 57.43 0.3 1 - 548 119 PHE C C 174.18 0.1 1 - 549 119 PHE CB C 43.37 0.3 1 - 550 120 THR H H 8.37 0.02 1 - 551 120 THR N N 122.48 0.1 1 - 552 120 THR CA C 60.88 0.3 1 - 553 120 THR C C 172.26 0.1 1 - 554 120 THR CB C 71.94 0.3 1 - 555 121 ILE H H 8.69 0.02 1 - 556 121 ILE N N 125.96 0.1 1 - 557 121 ILE CA C 59.33 0.3 1 - 558 121 ILE C C 175.62 0.1 1 - 559 121 ILE CB C 37.05 0.3 1 - 560 122 GLU H H 8.85 0.02 1 - 561 122 GLU N N 125.53 0.1 1 - 562 122 GLU CA C 55.87 0.3 1 - 563 122 GLU C C 177.94 0.1 1 - 565 123 GLY H H 7.46 0.02 1 - 566 123 GLY N N 102.99 0.1 1 - 567 123 GLY CA C 45.70 0.3 1 - 568 123 GLY C C 169.69 0.1 1 - 569 124 LEU H H 8.75 0.02 1 - 570 124 LEU N N 121.03 0.1 1 - 571 124 LEU CA C 52.81 0.3 1 - 572 124 LEU C C 175.79 0.1 1 - 573 124 LEU CB C 47.39 0.3 1 - 574 125 ALA H H 8.82 0.02 1 - 575 125 ALA N N 129.62 0.1 1 - 576 125 ALA CA C 52.24 0.3 1 - 577 125 ALA C C 176.61 0.1 1 - 578 125 ALA CB C 19.44 0.3 1 - 579 126 VAL H H 8.68 0.02 1 - 580 126 VAL N N 113.22 0.1 1 - 581 126 VAL CA C 60.49 0.3 1 - 582 126 VAL C C 175.19 0.1 1 - 584 127 GLY H H 7.27 0.02 1 - 585 127 GLY N N 106.72 0.1 1 - 586 127 GLY CA C 46.27 0.3 1 - 587 127 GLY C C 171.60 0.1 1 - 588 128 VAL H H 8.52 0.02 1 - 589 128 VAL N N 117.46 0.1 1 - 590 128 VAL CA C 60.28 0.3 1 - 591 128 VAL C C 174.47 0.1 1 - 592 128 VAL CB C 37.75 0.3 1 - 593 129 ILE H H 9.26 0.02 1 - 594 129 ILE N N 124.10 0.1 1 - 595 129 ILE CA C 60.52 0.3 1 - 596 129 ILE C C 173.15 0.1 1 - 597 129 ILE CB C 41.97 0.3 1 - 598 130 ARG H H 9.34 0.02 1 - 599 130 ARG N N 128.51 0.1 1 - 600 130 ARG CA C 54.78 0.3 1 - 601 130 ARG C C 175.07 0.1 1 - 602 130 ARG CB C 33.34 0.3 1 - 603 131 ASN H H 8.52 0.02 1 - 604 131 ASN N N 124.77 0.1 1 - 605 131 ASN CA C 52.31 0.3 1 - 606 131 ASN C C 175.22 0.1 1 - 608 132 GLY H H 7.76 0.02 1 - 609 132 GLY N N 109.12 0.1 1 - 610 132 GLY CA C 45.21 0.3 1 - 611 132 GLY C C 173.31 0.1 1 - 612 133 ASP H H 8.13 0.02 1 - 613 133 ASP N N 119.51 0.1 1 - 614 133 ASP CA C 54.77 0.3 1 - 615 133 ASP C C 176.09 0.1 1 - 616 133 ASP CB C 41.40 0.3 1 - 617 134 TRP H H 7.85 0.02 1 - 618 134 TRP N N 119.45 0.1 1 - 619 134 TRP CA C 56.98 0.3 1 - 621 134 TRP CB C 29.58 0.3 1 - 622 134 TRP NE1 N 129.16 0.1 1 - 623 134 TRP HE1 H 9.89 0.03 1 - 624 135 LEU H H 7.80 0.02 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr6392.str.corr b/train_model/shifts/bmr6392.str.corr deleted file mode 100644 index ed639d9..0000000 --- a/train_model/shifts/bmr6392.str.corr +++ /dev/null @@ -1,1754 +0,0 @@ -data_6392 - -#Corrected using PDB structure: 2PF5A -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 23 C CB 33.63 41.21 -# 47 C CB 42.04 29.83 -# 59 Y CB 36.27 41.82 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -# 62 V H 11.46 8.86 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#0.02 0.18 -0.07 -0.13 0.03 0.12 -# -#bmr6392.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr6392.str file): -#HA CA CB CO N HN -#N/A +0.05 +0.05 -0.13 +0.03 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 +/-0.19 +/-0.22 +/-0.18 +/-0.37 +/-0.06 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.900 0.965 0.980 0.861 0.891 0.646 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.141 0.875 0.928 0.790 1.687 0.272 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Refined solution structure of the human TSG-6 Link module -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Blundell C. D. . - 2 Teriete P. . . - 3 Kahmann J. D. . - 4 Pickford A. R. . - 5 Campbell I. D. . - - stop_ - - _BMRB_accession_number 6392 - _BMRB_flat_file_name bmr6392.str - _Entry_type new - _Submission_date 2004-11-17 - _Accession_date 2004-11-17 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 581 - '15N chemical shifts' 111 - '13C chemical shifts' 412 - - stop_ - - loop_ - _Related_BMRB_accession_number - _Relationship - - 6393 "Complex form with HA octasaccharide" - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Towards a structure for a hyaluronan-TSG-6 complex by modeling and NMR -spectroscopy: Insights into other members of the link module superfamily -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code . - _PubMed_ID 15718240 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Blundell C. D. . - 2 Almond A. . . - 3 Mahoney D. J. . - 4 Deangelis P. L. . - 5 Campbell I. D. . - 6 Day A. J. . - - stop_ - - _Journal_abbreviation "J. Biol. Chem." - _Journal_volume ? - _Journal_issue ? - _Page_first ? - _Page_last ? - _Year ? - - loop_ - _Keyword - - "hyaluronan-binding domain" - "carbohydrate-binding domain" - "Link module" - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_Link_TSG6 - _Saveframe_category molecular_system - - _Mol_system_name "human TSG-6" - _Abbreviation_common "Link TSG6" - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - "Link TSG6" $Link_TSG6 - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'all disulfide bound' - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1O7B ? . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_Link_TSG6 - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "human TSG-6" - _Name_variant . - _Abbreviation_common "Link TSG6" - _Mol_thiol_state 'all disulfide bound' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 98 - _Mol_residue_sequence -; -GVYHREARSGKYKLTYAEAK -AVCEFEGGHLATYKQLEAAR -KIGFHVCAAGWMAKGRVGYP -IVKPGPNCGFGKTGIIDYGI -RLNRSERWDAYCYNPHAK -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 GLY 2 VAL 3 TYR 4 HIS 5 ARG - 6 GLU 7 ALA 8 ARG 9 SER 10 GLY - 11 LYS 12 TYR 13 LYS 14 LEU 15 THR - 16 TYR 17 ALA 18 GLU 19 ALA 20 LYS - 21 ALA 22 VAL 23 CYS 24 GLU 25 PHE - 26 GLU 27 GLY 28 GLY 29 HIS 30 LEU - 31 ALA 32 THR 33 TYR 34 LYS 35 GLN - 36 LEU 37 GLU 38 ALA 39 ALA 40 ARG - 41 LYS 42 ILE 43 GLY 44 PHE 45 HIS - 46 VAL 47 CYS 48 ALA 49 ALA 50 GLY - 51 TRP 52 MET 53 ALA 54 LYS 55 GLY - 56 ARG 57 VAL 58 GLY 59 TYR 60 PRO - 61 ILE 62 VAL 63 LYS 64 PRO 65 GLY - 66 PRO 67 ASN 68 CYS 69 GLY 70 PHE - 71 GLY 72 LYS 73 THR 74 GLY 75 ILE - 76 ILE 77 ASP 78 TYR 79 GLY 80 ILE - 81 ARG 82 LEU 83 ASN 84 ARG 85 SER - 86 GLU 87 ARG 88 TRP 89 ASP 90 ALA - 91 TYR 92 CYS 93 TYR 94 ASN 95 PRO - 96 HIS 97 ALA 98 LYS - - stop_ - - _Sequence_homology_query_date 2005-09-22 - _Sequence_homology_query_revised_last_date 2005-08-25 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1O7B "T Chain T, Refined Solution Structure Of TheHuman Tsg-6 Link Module" 100.00 98 100 100 1e-54 - PDB 1O7C "T Chain T, Solution Structure Of The HumanTsg-6 Link Module In The Presence Of A HyaluronanOctasaccharide" 100.00 98 100 100 1e-54 - EMBL CAD12353.1 "TSG-6 protein [Homo sapiens]" 35.38 277 100 100 3e-55 - EMBL CAD13434.1 "TSG-6 protein [Homo sapiens]" 35.38 277 100 100 3e-55 - EMBL CAH74219.1 "tumor necrosis factor-stimulatedprotein TSG-6 precursor [Bos taurus]" 35.00 280 99 100 6e-55 - GenBank AAA03342.1 "secreted hyaluronate binding protein" 35.51 276 98 98 2e-53 - GenBank AAH30205.1 "Tumor necrosis factor, alpha-inducedprotein 6, precursor [Homo sapiens]" 35.38 277 100 100 3e-55 - GenBank AAY15067.1 "unknown [Homo sapiens]" 35.38 277 100 100 3e-55 - GenBank AAB00792.1 "adhesion receptor CD44" 35.38 277 98 98 3e-53 - PIR A47290 "TSG-6 homolog PS4 - rabbit" 35.51 276 98 98 2e-53 - REF XP_516218.1 "PREDICTED: similar to Tumor necrosisfactor-inducible protein TSG-6 precursor (TNF-stimulatedgene 6 protein) (Hyaluronate-binding protein) [Pantroglodytes]" 36.03 272 99 100 4e-55 - REF NP_009046.2 "tumor necrosis factor, alpha-inducedprotein 6 precursor [Homo sapiens]" 35.38 277 100 100 3e-55 - REF NP_001007814.1 "tumor necrosis factor,alpha-induced protein 6 [Bos taurus]" 35.00 280 99 100 6e-55 - SWISS-PROT P98065 "TSG6_RABIT Tumor necrosis factor-inducibleprotein TSG-6 precursor (TNF-stimulated gene 6 protein)(Hyaluronate-binding protein PS4)" 35.51 276 98 98 2e-53 - SWISS-PROT P98066 "TSG6_HUMAN Tumor necrosis factor-inducibleprotein TSG-6 precursor (TNF-stimulated gene 6 protein)(Hyaluronate-binding protein)" 35.38 277 100 100 3e-55 - - stop_ - -save_ - - - ######################################## - # Molecular bond linkage definitions # - ######################################## - -save_crosslink_bond_definitions - _Saveframe_category crosslink_bonds - - - loop_ - _Bond_order - _Bond_type - _Atom_one_mol_system_component_name - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_atom_name - _Atom_two_mol_system_component_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_atom_name - - single disulfide "Link TSG6" 23 CYS SG "Link TSG6" 92 CYS SG - single disulfide "Link TSG6" 47 CYS SG "Link TSG6" 68 CYS SG - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - _Details - - $Link_TSG6 Human 9606 Eukaryota Metazoa Homo sapiens -; -Extracellular, inflammation-associated. -; - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Variant - _Cell_line - _Vector_name - - $Link_TSG6 'recombinant technology' "Escherichia coli" Escherichia coli BL21(DE3) . . pET - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $Link_TSG6 1.0 mM . - "Na ions" 2 mM . - D2O 100 % . - - stop_ - -save_ - - -save_sample_2 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $Link_TSG6 2.0 mM "[U-15N]" - "Na ions" 2 mM . - - stop_ - -save_ - - -save_sample_3 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $Link_TSG6 2.3 mM "[U-15N; U-13C]" - "Na ions" 2 mM . - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_FELIX - _Saveframe_category software - - _Name FELIX - _Version 2.3 - - loop_ - _Task - - "spectrum processing" - - stop_ - -save_ - - -save_XEasy - _Saveframe_category software - - _Name XEasy - - loop_ - _Task - - "spectrum analysis" - - stop_ - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer n/a - _Model n/a - _Field_strength 750 - _Details -; -Homebuilt Spectrometer incorporating Oxford Instruments Magnet, 600MHz. -; - -save_ - - -save_NMR_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer n/a - _Model n/a - _Field_strength 750 - _Details -; -Homebuilt Spectrometer incorporating Oxford Instruments Magnet, 750MHz. -; - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -15N-NOESY-HSQC -15N-HSQC-NOESY-HSQC -13C-NOESY-HSQC -2D-NOESY -; - _Details "Full details given in the publication." - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_cond_1 - _Saveframe_category sample_conditions - - _Details -; -The sample was equilibrated for 20 minutes under these conditions before the -spectra were collected. -; - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 6.0 0.2 pH - temperature 298 0.5 K - 'ionic strength' 2 . mM - pressure 1 . atm - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 - DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 - DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique (geminal atoms and geminal methyl # -# groups with identical chemical shifts # -# are assumed to be assigned to # -# stereospecific atoms) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. Tyr HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons or Trp HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chem_shift_set_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - $sample_2 - $sample_3 - - stop_ - - _Sample_conditions_label $sample_cond_1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name "Link TSG6" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 GLY CA C 43.65 0.05 1 - 2 1 GLY HA2 H 3.83 0.02 1 - 3 1 GLY HA3 H 3.52 0.02 1 - 4 1 GLY C C 169.69 0.05 1 - 5 2 VAL N N 123.08 0.05 1 - 6 2 VAL H H 8.45 0.02 1 - 7 2 VAL CA C 60.80 0.05 1 - 8 2 VAL HA H 5.24 0.02 1 - 9 2 VAL CB C 33.46 0.05 1 - 10 2 VAL HB H 1.30 0.02 1 - 11 2 VAL CG1 C 23.72 0.05 1 - 12 2 VAL HG1 H 0.85 0.02 1 - 13 2 VAL CG2 C 23.08 0.05 1 - 14 2 VAL HG2 H 0.74 0.02 1 - 15 2 VAL C C 174.68 0.05 1 - 16 3 TYR N N 120.50 0.05 1 - 17 3 TYR H H 8.78 0.02 1 - 18 3 TYR CA C 56.22 0.05 1 - 19 3 TYR HA H 5.02 0.02 1 - 20 3 TYR CB C 40.48 0.05 1 - 21 3 TYR HB2 H 3.09 0.02 1 - 22 3 TYR HB3 H 2.97 0.02 1 - 23 3 TYR CD1 C 134.00 0.05 1 - 24 3 TYR HD1 H 6.79 0.02 1 - 25 3 TYR CD2 C 134.00 0.05 1 - 26 3 TYR HD2 H 6.79 0.02 1 - 27 3 TYR CE1 C 118.00 0.05 1 - 28 3 TYR HE1 H 6.59 0.02 1 - 29 3 TYR CE2 C 118.00 0.05 1 - 30 3 TYR HE2 H 6.59 0.02 1 - 31 3 TYR C C 172.61 0.05 1 - 32 4 HIS N N 121.67 0.05 1 - 33 4 HIS H H 9.31 0.02 1 - 34 4 HIS CA C 54.76 0.05 1 - 35 4 HIS HA H 4.91 0.02 1 - 36 4 HIS NE2 N 175.93 0.05 1 - 37 4 HIS CD2 C 117.27 0.05 1 - 38 4 HIS HD2 H 6.34 0.02 1 - 39 4 HIS CE1 C 137.96 0.05 1 - 40 4 HIS HE1 H 8.13 0.02 1 - 41 4 HIS CB C 32.69 0.05 1 - 42 4 HIS HB2 H 3.36 0.02 1 - 43 4 HIS HB3 H 3.27 0.02 1 - 44 4 HIS C C 173.22 0.05 1 - 45 5 ARG N N 128.79 0.05 1 - 46 5 ARG H H 8.79 0.02 1 - 47 5 ARG CA C 53.36 0.05 1 - 48 5 ARG HA H 4.60 0.02 1 - 49 5 ARG CB C 34.04 0.05 1 - 50 5 ARG HB2 H 1.48 0.02 1 - 51 5 ARG HB3 H 1.48 0.02 1 - 52 5 ARG CG C 28.02 0.05 1 - 53 5 ARG HG2 H 1.48 0.02 1 - 54 5 ARG HG3 H 1.48 0.02 1 - 55 5 ARG CD C 41.96 0.05 1 - 56 5 ARG HD2 H 3.49 0.02 1 - 57 5 ARG HD3 H 3.27 0.02 1 - 58 5 ARG NE N 87.05 0.05 1 - 59 5 ARG HE H 8.79 0.02 1 - 60 5 ARG C C 172.92 0.05 1 - 61 6 GLU N N 121.17 0.05 1 - 62 6 GLU H H 8.19 0.02 1 - 63 6 GLU CA C 53.41 0.05 1 - 64 6 GLU HA H 4.48 0.02 1 - 65 6 GLU CB C 33.37 0.05 1 - 66 6 GLU HB2 H 1.91 0.02 1 - 67 6 GLU HB3 H 1.74 0.02 1 - 68 6 GLU CG C 35.71 0.05 1 - 69 6 GLU HG2 H 2.27 0.02 1 - 70 6 GLU HG3 H 2.00 0.02 1 - 71 6 GLU C C 176.62 0.05 1 - 72 7 ALA N N 123.71 0.05 1 - 73 7 ALA H H 8.86 0.02 1 - 74 7 ALA CA C 52.38 0.05 1 - 75 7 ALA HA H 4.22 0.02 1 - 76 7 ALA CB C 20.23 0.05 1 - 77 7 ALA HB H 1.50 0.02 1 - 78 7 ALA C C 178.56 0.05 1 - 79 8 ARG N N 122.58 0.05 1 - 80 8 ARG H H 8.97 0.02 1 - 81 8 ARG CA C 58.83 0.05 1 - 82 8 ARG HA H 4.00 0.02 1 - 83 8 ARG CB C 29.50 0.05 1 - 84 8 ARG HB2 H 1.82 0.02 1 - 85 8 ARG HB3 H 1.82 0.02 1 - 86 8 ARG CG C 27.20 0.05 1 - 87 8 ARG HG2 H 1.70 0.02 1 - 88 8 ARG HG3 H 1.70 0.02 1 - 89 8 ARG CD C 43.32 0.05 1 - 90 8 ARG HD2 H 3.18 0.02 1 - 91 8 ARG HD3 H 3.18 0.02 1 - 92 8 ARG NE N 84.47 0.05 1 - 93 8 ARG HE H 7.18 0.02 1 - 94 8 ARG C C 177.51 0.05 1 - 95 9 SER N N 107.40 0.05 1 - 96 9 SER H H 7.50 0.02 1 - 97 9 SER CA C 58.24 0.05 1 - 98 9 SER HA H 4.28 0.02 1 - 99 9 SER CB C 63.12 0.05 1 - 100 9 SER HB2 H 3.91 0.02 1 - 101 9 SER HB3 H 3.75 0.02 1 - 102 9 SER C C 174.58 0.05 1 - 103 10 GLY N N 109.73 0.05 1 - 104 10 GLY H H 7.44 0.02 1 - 105 10 GLY CA C 44.22 0.05 1 - 106 10 GLY HA2 H 4.53 0.02 1 - 107 10 GLY HA3 H 3.66 0.02 1 - 108 10 GLY C C 171.61 0.05 1 - 109 11 LYS N N 121.09 0.05 1 - 110 11 LYS H H 8.01 0.02 1 - 111 11 LYS CA C 57.40 0.05 1 - 112 11 LYS HA H 4.02 0.02 1 - 113 11 LYS CB C 33.85 0.05 1 - 114 11 LYS HB2 H 1.59 0.02 1 - 115 11 LYS HB3 H 1.35 0.02 1 - 116 11 LYS CG C 24.59 0.05 1 - 117 11 LYS HG2 H 1.12 0.02 1 - 118 11 LYS HG3 H 0.42 0.02 1 - 119 11 LYS CD C 29.75 0.05 1 - 120 11 LYS HD2 H 1.32 0.02 1 - 121 11 LYS HD3 H 1.20 0.02 1 - 122 11 LYS CE C 41.89 0.05 1 - 123 11 LYS HE2 H 2.36 0.02 1 - 124 11 LYS HE3 H 2.26 0.02 1 - 125 11 LYS C C 176.06 0.05 1 - 126 12 TYR N N 122.97 0.05 1 - 127 12 TYR H H 9.93 0.02 1 - 128 12 TYR CA C 54.63 0.05 1 - 129 12 TYR HA H 3.96 0.02 1 - 130 12 TYR CB C 32.59 0.05 1 - 131 12 TYR HB2 H 3.25 0.02 1 - 132 12 TYR HB3 H 3.08 0.02 1 - 133 12 TYR HD1 H 7.24 0.02 1 - 134 12 TYR HD2 H 7.24 0.02 1 - 135 12 TYR CE1 C 119.45 0.05 1 - 136 12 TYR HE1 H 7.36 0.02 1 - 137 12 TYR CE2 C 119.45 0.05 1 - 138 12 TYR HE2 H 7.36 0.02 1 - 139 12 TYR C C 174.07 0.05 1 - 140 13 LYS N N 114.52 0.05 1 - 141 13 LYS H H 8.54 0.02 1 - 142 13 LYS CA C 55.03 0.05 1 - 143 13 LYS HA H 4.58 0.02 1 - 144 13 LYS CB C 35.11 0.05 1 - 145 13 LYS HB2 H 1.89 0.02 1 - 146 13 LYS HB3 H 1.48 0.02 1 - 147 13 LYS CG C 24.03 0.05 1 - 148 13 LYS HG2 H 1.04 0.02 1 - 149 13 LYS HG3 H 1.04 0.02 1 - 150 13 LYS CD C 28.38 0.05 1 - 151 13 LYS HD2 H 1.49 0.02 1 - 152 13 LYS HD3 H 1.30 0.02 1 - 153 13 LYS CE C 42.60 0.05 1 - 154 13 LYS HE2 H 2.84 0.02 1 - 155 13 LYS HE3 H 2.84 0.02 1 - 156 13 LYS C C 177.11 0.05 1 - 157 14 LEU N N 123.06 0.05 1 - 158 14 LEU H H 9.39 0.02 1 - 159 14 LEU CA C 55.00 0.05 1 - 160 14 LEU HA H 5.14 0.02 1 - 161 14 LEU CB C 43.70 0.05 1 - 162 14 LEU HB2 H 2.60 0.02 1 - 163 14 LEU HB3 H 1.40 0.02 1 - 164 14 LEU CG C 26.22 0.05 1 - 165 14 LEU HG H 1.98 0.02 1 - 166 14 LEU CD1 C 24.60 0.05 1 - 167 14 LEU HD1 H 0.79 0.02 1 - 168 14 LEU CD2 C 27.18 0.05 1 - 169 14 LEU HD2 H 0.81 0.02 1 - 170 14 LEU C C 178.47 0.05 1 - 171 15 THR N N 116.45 0.05 1 - 172 15 THR H H 8.87 0.02 1 - 173 15 THR CA C 61.92 0.05 1 - 174 15 THR HA H 5.49 0.02 1 - 175 15 THR CB C 71.11 0.05 1 - 176 15 THR HB H 4.84 0.02 1 - 177 15 THR CG2 C 22.11 0.05 1 - 178 15 THR HG2 H 1.36 0.02 1 - 179 15 THR C C 174.82 0.05 1 - 180 16 TYR N N 120.65 0.05 1 - 181 16 TYR H H 7.50 0.02 1 - 182 16 TYR CA C 61.68 0.05 1 - 183 16 TYR HA H 2.39 0.02 1 - 184 16 TYR CB C 37.04 0.05 1 - 185 16 TYR HB2 H 2.23 0.02 1 - 186 16 TYR HB3 H 0.89 0.02 1 - 187 16 TYR CD1 C 132.67 0.05 1 - 188 16 TYR HD1 H 6.75 0.02 1 - 189 16 TYR CD2 C 132.67 0.05 1 - 190 16 TYR HD2 H 6.75 0.02 1 - 191 16 TYR CE1 C 118.03 0.05 1 - 192 16 TYR HE1 H 6.79 0.02 1 - 193 16 TYR CE2 C 118.03 0.05 1 - 194 16 TYR HE2 H 6.79 0.02 1 - 195 16 TYR C C 176.03 0.05 1 - 196 17 ALA N N 118.18 0.05 1 - 197 17 ALA H H 8.57 0.02 1 - 198 17 ALA CA C 54.86 0.05 1 - 199 17 ALA HA H 3.52 0.02 1 - 200 17 ALA CB C 18.29 0.05 1 - 201 17 ALA HB H 1.28 0.02 1 - 202 17 ALA C C 181.65 0.05 1 - 203 18 GLU N N 117.80 0.05 1 - 204 18 GLU H H 7.36 0.02 1 - 205 18 GLU CA C 58.57 0.05 1 - 206 18 GLU HA H 3.88 0.02 1 - 207 18 GLU CB C 31.14 0.05 1 - 208 18 GLU HB2 H 2.17 0.02 1 - 209 18 GLU HB3 H 1.97 0.02 1 - 210 18 GLU CG C 37.39 0.05 1 - 211 18 GLU HG2 H 2.26 0.02 1 - 212 18 GLU HG3 H 2.18 0.02 1 - 213 18 GLU C C 178.66 0.05 1 - 214 19 ALA N N 124.57 0.05 1 - 215 19 ALA H H 8.74 0.02 1 - 216 19 ALA CA C 55.03 0.05 1 - 217 19 ALA HA H 3.87 0.02 1 - 218 19 ALA CB C 19.84 0.05 1 - 219 19 ALA HB H 1.52 0.02 1 - 220 19 ALA C C 177.37 0.05 1 - 221 20 LYS N N 117.86 0.05 1 - 222 20 LYS H H 8.20 0.02 1 - 223 20 LYS CA C 60.14 0.05 1 - 224 20 LYS HA H 3.44 0.02 1 - 225 20 LYS CB C 33.56 0.05 1 - 226 20 LYS HB2 H 1.46 0.02 1 - 227 20 LYS HB3 H 1.09 0.02 1 - 228 20 LYS CG C 24.64 0.05 1 - 229 20 LYS HG2 H 1.28 0.02 1 - 230 20 LYS HG3 H 1.14 0.02 1 - 231 20 LYS CD C 30.11 0.05 1 - 232 20 LYS HD2 H 1.47 0.02 1 - 233 20 LYS HD3 H 1.47 0.02 1 - 234 20 LYS CE C 42.33 0.05 1 - 235 20 LYS HE2 H 3.03 0.02 1 - 236 20 LYS HE3 H 2.90 0.02 1 - 237 20 LYS C C 178.07 0.05 1 - 238 21 ALA N N 117.66 0.05 1 - 239 21 ALA H H 7.42 0.02 1 - 240 21 ALA CA C 55.05 0.05 1 - 241 21 ALA HA H 4.05 0.02 1 - 242 21 ALA CB C 18.39 0.05 1 - 243 21 ALA HB H 1.38 0.02 1 - 244 21 ALA C C 180.69 0.05 1 - 245 22 VAL N N 120.44 0.05 1 - 246 22 VAL H H 8.28 0.02 1 - 247 22 VAL CA C 66.36 0.05 1 - 248 22 VAL HA H 3.89 0.02 1 - 249 22 VAL CB C 31.14 0.05 1 - 250 22 VAL HB H 2.11 0.02 1 - 251 22 VAL CG1 C 23.54 0.05 1 - 252 22 VAL HG1 H 1.01 0.02 1 - 253 22 VAL CG2 C 21.10 0.05 1 - 254 22 VAL HG2 H 0.86 0.02 1 - 255 22 VAL C C 178.02 0.05 1 - 256 23 CYS N N 116.51 0.05 1 - 257 23 CYS H H 7.82 0.02 1 - 258 23 CYS CA C 55.44 0.05 1 - 259 23 CYS HA H 4.35 0.02 1 - 260 23 CYS CB C 33.75 0.05 1 - 261 23 CYS HB2 H 2.59 0.02 1 - 262 23 CYS HB3 H 2.37 0.02 1 - 263 23 CYS C C 178.82 0.05 1 - 264 24 GLU N N 120.36 0.05 1 - 265 24 GLU H H 8.17 0.02 1 - 266 24 GLU CA C 58.58 0.05 1 - 267 24 GLU HA H 4.30 0.02 1 - 268 24 GLU CB C 29.02 0.05 1 - 269 24 GLU HB2 H 2.02 0.02 1 - 270 24 GLU HB3 H 1.94 0.02 1 - 271 24 GLU CG C 37.21 0.05 1 - 272 24 GLU HG2 H 2.60 0.02 1 - 273 24 GLU HG3 H 2.42 0.02 1 - 274 24 GLU C C 180.72 0.05 1 - 275 25 PHE N N 125.05 0.05 1 - 276 25 PHE H H 9.01 0.02 1 - 277 25 PHE CA C 60.95 0.05 1 - 278 25 PHE HA H 4.29 0.02 1 - 279 25 PHE CB C 39.07 0.05 1 - 280 25 PHE HB2 H 3.44 0.02 1 - 281 25 PHE HB3 H 3.22 0.02 1 - 282 25 PHE HD1 H 7.29 0.02 1 - 283 25 PHE HD2 H 7.29 0.02 1 - 284 25 PHE HE1 H 7.35 0.02 1 - 285 25 PHE HE2 H 7.35 0.02 1 - 286 25 PHE C C 177.67 0.05 1 - 287 26 GLU N N 114.62 0.05 1 - 288 26 GLU H H 7.40 0.02 1 - 289 26 GLU CA C 56.45 0.05 1 - 290 26 GLU HA H 4.11 0.02 1 - 291 26 GLU CB C 29.60 0.05 1 - 292 26 GLU HB2 H 2.35 0.02 1 - 293 26 GLU HB3 H 1.85 0.02 1 - 294 26 GLU CG C 37.28 0.05 1 - 295 26 GLU HG2 H 2.84 0.02 1 - 296 26 GLU HG3 H 2.28 0.02 1 - 297 26 GLU C C 175.73 0.05 1 - 298 27 GLY N N 106.53 0.05 1 - 299 27 GLY H H 7.74 0.02 1 - 300 27 GLY CA C 45.58 0.05 1 - 301 27 GLY HA2 H 4.24 0.02 1 - 302 27 GLY HA3 H 3.71 0.02 1 - 303 27 GLY C C 174.14 0.05 1 - 304 28 GLY N N 109.73 0.05 1 - 305 28 GLY H H 7.79 0.02 1 - 306 28 GLY CA C 43.94 0.05 1 - 307 28 GLY HA2 H 4.49 0.02 1 - 308 28 GLY HA3 H 3.95 0.02 1 - 309 28 GLY C C 171.94 0.05 1 - 310 29 HIS N N 116.59 0.05 1 - 311 29 HIS H H 8.42 0.02 1 - 312 29 HIS CA C 54.52 0.05 1 - 313 29 HIS HA H 4.88 0.02 1 - 314 29 HIS NE2 N 182.35 0.05 1 - 315 29 HIS CD2 C 121.42 0.05 1 - 316 29 HIS HD2 H 7.25 0.02 1 - 317 29 HIS ND1 N 189.33 0.05 1 - 318 29 HIS CE1 C 137.47 0.05 1 - 319 29 HIS HE1 H 8.28 0.02 1 - 320 29 HIS CB C 33.85 0.05 1 - 321 29 HIS HB2 H 3.58 0.02 1 - 322 29 HIS HB3 H 2.95 0.02 1 - 323 29 HIS C C 174.46 0.05 1 - 324 30 LEU N N 123.93 0.05 1 - 325 30 LEU H H 9.34 0.02 1 - 326 30 LEU CA C 56.89 0.05 1 - 327 30 LEU HA H 4.90 0.02 1 - 328 30 LEU CB C 42.83 0.05 1 - 329 30 LEU HB2 H 1.70 0.02 1 - 330 30 LEU HB3 H 1.42 0.02 1 - 331 30 LEU CG C 28.11 0.05 1 - 332 30 LEU HG H 1.50 0.02 1 - 333 30 LEU CD1 C 27.41 0.05 1 - 334 30 LEU HD1 H 0.79 0.02 1 - 335 30 LEU CD2 C 24.23 0.05 1 - 336 30 LEU HD2 H 0.87 0.02 1 - 337 30 LEU C C 178.19 0.05 1 - 338 31 ALA N N 126.76 0.05 1 - 339 31 ALA H H 9.35 0.02 1 - 340 31 ALA CA C 52.06 0.05 1 - 341 31 ALA HA H 4.40 0.02 1 - 342 31 ALA CB C 19.74 0.05 1 - 343 31 ALA HB H 1.23 0.02 1 - 344 31 ALA C C 177.11 0.05 1 - 345 32 THR N N 111.26 0.05 1 - 346 32 THR H H 8.58 0.02 1 - 347 32 THR CA C 60.03 0.05 1 - 348 32 THR HA H 4.54 0.02 1 - 349 32 THR CB C 71.34 0.05 1 - 350 32 THR HB H 4.71 0.02 1 - 351 32 THR HG1 H 5.48 0.02 1 - 352 32 THR CG2 C 22.11 0.05 1 - 353 32 THR HG2 H 1.14 0.02 1 - 354 32 THR C C 175.07 0.05 1 - 355 33 TYR N N 122.04 0.05 1 - 356 33 TYR H H 8.70 0.02 1 - 357 33 TYR CA C 62.49 0.05 1 - 358 33 TYR HA H 3.86 0.02 1 - 359 33 TYR CB C 38.87 0.05 1 - 360 33 TYR HB2 H 3.02 0.02 1 - 361 33 TYR HB3 H 2.75 0.02 1 - 362 33 TYR CD1 C 132.55 0.05 1 - 363 33 TYR HD1 H 6.72 0.02 1 - 364 33 TYR CD2 C 132.55 0.05 1 - 365 33 TYR HD2 H 6.72 0.02 1 - 366 33 TYR CE1 C 118.16 0.05 1 - 367 33 TYR HE1 H 6.58 0.02 1 - 368 33 TYR CE2 C 118.16 0.05 1 - 369 33 TYR HE2 H 6.58 0.02 1 - 370 33 TYR C C 176.48 0.05 1 - 371 34 LYS N N 116.43 0.05 1 - 372 34 LYS H H 8.26 0.02 1 - 373 34 LYS CA C 59.98 0.05 1 - 374 34 LYS HA H 3.91 0.02 1 - 375 34 LYS CB C 32.87 0.05 1 - 376 34 LYS HB2 H 1.75 0.02 1 - 377 34 LYS HB3 H 1.67 0.02 1 - 378 34 LYS CG C 25.95 0.05 1 - 379 34 LYS HG2 H 1.59 0.02 1 - 380 34 LYS HG3 H 1.41 0.02 1 - 381 34 LYS CD C 29.51 0.05 1 - 382 34 LYS HD2 H 1.67 0.02 1 - 383 34 LYS HD3 H 1.67 0.02 1 - 384 34 LYS CE C 42.16 0.05 1 - 385 34 LYS HE2 H 2.95 0.02 1 - 386 34 LYS HE3 H 2.95 0.02 1 - 387 34 LYS C C 180.23 0.05 1 - 388 35 GLN N N 119.31 0.05 1 - 389 35 GLN H H 7.77 0.02 1 - 390 35 GLN CA C 58.58 0.05 1 - 391 35 GLN HA H 3.84 0.02 1 - 392 35 GLN CB C 27.00 0.05 1 - 393 35 GLN HB2 H 2.21 0.02 1 - 394 35 GLN HB3 H 1.42 0.02 1 - 395 35 GLN CG C 33.70 0.05 1 - 396 35 GLN HG2 H 2.02 0.02 1 - 397 35 GLN HG3 H 1.89 0.02 1 - 398 35 GLN CD C 178.50 0.05 1 - 399 35 GLN NE2 N 107.03 0.05 1 - 400 35 GLN HE21 H 6.70 0.02 1 - 401 35 GLN HE22 H 5.24 0.02 1 - 402 35 GLN C C 179.05 0.05 1 - 403 36 LEU N N 123.01 0.05 1 - 404 36 LEU H H 8.49 0.02 1 - 405 36 LEU CA C 58.34 0.05 1 - 406 36 LEU HA H 3.86 0.02 1 - 407 36 LEU CB C 41.96 0.05 1 - 408 36 LEU HB2 H 1.69 0.02 1 - 409 36 LEU HB3 H 1.14 0.02 1 - 410 36 LEU CG C 27.27 0.05 1 - 411 36 LEU HG H 1.20 0.02 1 - 412 36 LEU CD1 C 25.84 0.05 1 - 413 36 LEU HD1 H 0.29 0.02 1 - 414 36 LEU CD2 C 25.09 0.05 1 - 415 36 LEU HD2 H 0.57 0.02 1 - 416 36 LEU C C 177.91 0.05 1 - 417 37 GLU N N 120.56 0.05 1 - 418 37 GLU H H 8.53 0.02 1 - 419 37 GLU CA C 58.12 0.05 1 - 420 37 GLU HA H 4.24 0.02 1 - 421 37 GLU CB C 28.34 0.05 1 - 422 37 GLU HB2 H 1.80 0.02 1 - 423 37 GLU HB3 H 1.64 0.02 1 - 424 37 GLU CG C 34.86 0.05 1 - 425 37 GLU HG2 H 2.29 0.02 1 - 426 37 GLU HG3 H 2.00 0.02 1 - 427 37 GLU C C 178.12 0.05 1 - 428 38 ALA N N 121.29 0.05 1 - 429 38 ALA H H 7.83 0.02 1 - 430 38 ALA CA C 55.03 0.05 1 - 431 38 ALA HA H 4.01 0.02 1 - 432 38 ALA CB C 18.10 0.05 1 - 433 38 ALA HB H 1.41 0.02 1 - 434 38 ALA C C 180.55 0.05 1 - 435 39 ALA N N 120.18 0.05 1 - 436 39 ALA H H 7.60 0.02 1 - 437 39 ALA CA C 54.20 0.05 1 - 438 39 ALA HA H 4.15 0.02 1 - 439 39 ALA CB C 18.10 0.05 1 - 440 39 ALA HB H 1.31 0.02 1 - 441 39 ALA C C 180.27 0.05 1 - 442 40 ARG N N 124.56 0.05 1 - 443 40 ARG H H 8.87 0.02 1 - 444 40 ARG CA C 58.77 0.05 1 - 445 40 ARG HA H 4.60 0.02 1 - 446 40 ARG CB C 30.85 0.05 1 - 447 40 ARG HB2 H 2.09 0.02 1 - 448 40 ARG HB3 H 1.69 0.02 1 - 449 40 ARG CG C 26.83 0.05 1 - 450 40 ARG HG2 H 1.68 0.02 1 - 451 40 ARG HG3 H 1.42 0.02 1 - 452 40 ARG CD C 42.51 0.05 1 - 453 40 ARG HD2 H 3.44 0.02 1 - 454 40 ARG HD3 H 2.43 0.02 1 - 455 40 ARG NE N 83.16 0.05 1 - 456 40 ARG HE H 9.33 0.02 1 - 457 40 ARG C C 180.58 0.05 1 - 458 41 LYS N N 117.69 0.05 1 - 459 41 LYS H H 8.25 0.02 1 - 460 41 LYS CA C 59.54 0.05 1 - 461 41 LYS HA H 3.94 0.02 1 - 462 41 LYS CB C 32.88 0.05 1 - 463 41 LYS HB2 H 1.95 0.02 1 - 464 41 LYS HB3 H 1.88 0.02 1 - 465 41 LYS CG C 26.01 0.05 1 - 466 41 LYS HG2 H 1.73 0.02 1 - 467 41 LYS HG3 H 1.40 0.02 1 - 468 41 LYS CD C 29.42 0.05 1 - 469 41 LYS HD2 H 1.68 0.02 1 - 470 41 LYS HD3 H 1.68 0.02 1 - 471 41 LYS CE C 42.23 0.05 1 - 472 41 LYS HE2 H 2.99 0.02 1 - 473 41 LYS HE3 H 2.99 0.02 1 - 474 41 LYS C C 178.19 0.05 1 - 475 42 ILE N N 110.93 0.05 1 - 476 42 ILE H H 7.32 0.02 1 - 477 42 ILE CA C 60.89 0.05 1 - 478 42 ILE HA H 4.59 0.02 1 - 479 42 ILE CB C 38.00 0.05 1 - 480 42 ILE HB H 2.29 0.02 1 - 481 42 ILE CG2 C 18.72 0.05 1 - 482 42 ILE HG2 H 0.97 0.02 1 - 483 42 ILE CG1 C 27.34 0.05 1 - 484 42 ILE HG12 H 1.58 0.02 1 - 485 42 ILE HG13 H 1.41 0.02 1 - 486 42 ILE CD1 C 14.47 0.05 1 - 487 42 ILE HD1 H 0.94 0.02 1 - 488 42 ILE C C 176.60 0.05 1 - 489 43 GLY N N 108.31 0.05 1 - 490 43 GLY H H 7.84 0.02 1 - 491 43 GLY CA C 45.78 0.05 1 - 492 43 GLY HA2 H 4.59 0.02 1 - 493 43 GLY HA3 H 3.54 0.02 1 - 494 43 GLY C C 173.97 0.05 1 - 495 44 PHE N N 125.86 0.05 1 - 496 44 PHE H H 8.08 0.02 1 - 497 44 PHE CA C 59.38 0.05 1 - 498 44 PHE HA H 4.49 0.02 1 - 499 44 PHE CB C 40.23 0.05 1 - 500 44 PHE HB2 H 2.97 0.02 1 - 501 44 PHE HB3 H 2.41 0.02 1 - 502 44 PHE CD1 C 131.67 0.05 1 - 503 44 PHE HD1 H 7.12 0.02 1 - 504 44 PHE CD2 C 131.67 0.05 1 - 505 44 PHE HD2 H 7.12 0.02 1 - 506 44 PHE HE1 H 7.39 0.02 1 - 507 44 PHE HE2 H 7.39 0.02 1 - 508 44 PHE HZ H 7.23 0.02 1 - 509 44 PHE C C 171.07 0.05 1 - 510 45 HIS N N 127.06 0.05 1 - 511 45 HIS H H 7.28 0.02 1 - 512 45 HIS CA C 55.40 0.05 1 - 513 45 HIS HA H 4.65 0.02 1 - 514 45 HIS NE2 N 167.14 0.05 1 - 515 45 HIS HD2 H 6.79 0.02 1 - 516 45 HIS ND1 N 246.94 0.05 1 - 517 45 HIS CE1 C 139.21 0.05 1 - 518 45 HIS HE1 H 8.18 0.02 1 - 519 45 HIS CB C 34.72 0.05 1 - 520 45 HIS HB2 H 2.96 0.02 1 - 521 45 HIS HB3 H 2.68 0.02 1 - 522 45 HIS C C 175.72 0.05 1 - 523 46 VAL N N 126.38 0.05 1 - 524 46 VAL H H 8.06 0.02 1 - 525 46 VAL CA C 61.70 0.05 1 - 526 46 VAL HA H 3.69 0.02 1 - 527 46 VAL CB C 35.39 0.05 1 - 528 46 VAL HB H 2.21 0.02 1 - 529 46 VAL CG1 C 22.37 0.05 1 - 530 46 VAL HG1 H 0.29 0.02 1 - 531 46 VAL CG2 C 21.85 0.05 1 - 532 46 VAL HG2 H 0.27 0.02 1 - 533 46 VAL C C 174.07 0.05 1 - 534 47 CYS N N 124.43 0.05 1 - 535 47 CYS H H 8.41 0.02 1 - 536 47 CYS CA C 54.59 0.05 1 - 537 47 CYS HA H 4.29 0.02 1 - 538 47 CYS CB C 42.16 0.05 1 - 539 47 CYS HB2 H 3.29 0.02 1 - 540 47 CYS HB3 H 2.57 0.02 1 - 541 47 CYS C C 173.39 0.05 1 - 542 48 ALA N N 121.91 0.05 1 - 543 48 ALA H H 6.54 0.02 1 - 544 48 ALA CA C 51.70 0.05 1 - 545 48 ALA HA H 4.31 0.02 1 - 546 48 ALA CB C 20.23 0.05 1 - 547 48 ALA HB H 1.11 0.02 1 - 548 48 ALA C C 174.14 0.05 1 - 549 49 ALA N N 130.24 0.05 1 - 550 49 ALA H H 8.50 0.02 1 - 551 49 ALA CA C 52.97 0.05 1 - 552 49 ALA HA H 4.04 0.02 1 - 553 49 ALA CB C 18.87 0.05 1 - 554 49 ALA HB H 0.67 0.02 1 - 555 49 ALA C C 175.89 0.05 1 - 556 50 GLY N N 106.73 0.05 1 - 557 50 GLY H H 8.73 0.02 1 - 558 50 GLY CA C 43.86 0.05 1 - 559 50 GLY HA2 H 4.49 0.02 1 - 560 50 GLY HA3 H 3.37 0.02 1 - 561 50 GLY C C 170.98 0.05 1 - 562 51 TRP N N 121.20 0.05 1 - 563 51 TRP H H 8.64 0.02 1 - 564 51 TRP CA C 58.87 0.05 1 - 565 51 TRP HA H 4.95 0.02 1 - 566 51 TRP CB C 32.30 0.05 1 - 567 51 TRP HB2 H 3.51 0.02 1 - 568 51 TRP HB3 H 3.04 0.02 1 - 569 51 TRP CD1 C 129.78 0.05 1 - 570 51 TRP HD1 H 7.38 0.02 1 - 571 51 TRP NE1 N 131.19 0.05 1 - 572 51 TRP HE1 H 10.34 0.02 1 - 573 51 TRP CE3 C 122.98 0.05 1 - 574 51 TRP HE3 H 7.68 0.02 1 - 575 51 TRP CZ2 C 116.37 0.05 1 - 576 51 TRP HZ2 H 8.17 0.02 1 - 577 51 TRP CZ3 C 121.72 0.05 1 - 578 51 TRP HZ3 H 7.30 0.02 1 - 579 51 TRP HH2 H 7.47 0.02 1 - 580 51 TRP C C 174.21 0.05 1 - 581 52 MET N N 118.55 0.05 1 - 582 52 MET H H 9.14 0.02 1 - 583 52 MET CA C 54.51 0.05 1 - 584 52 MET HA H 4.97 0.02 1 - 585 52 MET CB C 39.45 0.05 1 - 586 52 MET HB2 H 2.65 0.02 1 - 587 52 MET HB3 H 2.01 0.02 1 - 588 52 MET CG C 32.71 0.05 1 - 589 52 MET HG2 H 2.65 0.02 1 - 590 52 MET HG3 H 2.42 0.02 1 - 591 52 MET CE C 17.28 0.05 1 - 592 52 MET HE H 1.63 0.02 1 - 593 52 MET C C 174.84 0.05 1 - 594 53 ALA N N 120.42 0.05 1 - 595 53 ALA H H 8.62 0.02 1 - 596 53 ALA CA C 53.92 0.05 1 - 597 53 ALA HA H 4.18 0.02 1 - 598 53 ALA CB C 19.65 0.05 1 - 599 53 ALA HB H 1.32 0.02 1 - 600 53 ALA C C 178.26 0.05 1 - 601 54 LYS N N 112.35 0.05 1 - 602 54 LYS H H 8.83 0.02 1 - 603 54 LYS CA C 57.77 0.05 1 - 604 54 LYS HA H 3.80 0.02 1 - 605 54 LYS CB C 29.98 0.05 1 - 606 54 LYS HB2 H 2.29 0.02 1 - 607 54 LYS HB3 H 2.00 0.02 1 - 608 54 LYS CG C 25.77 0.05 1 - 609 54 LYS HG2 H 1.46 0.02 1 - 610 54 LYS HG3 H 1.40 0.02 1 - 611 54 LYS CD C 29.17 0.05 1 - 612 54 LYS HD2 H 1.69 0.02 1 - 613 54 LYS HD3 H 1.69 0.02 1 - 614 54 LYS CE C 42.42 0.05 1 - 615 54 LYS HE2 H 3.00 0.02 1 - 616 54 LYS HE3 H 3.00 0.02 1 - 617 54 LYS C C 175.80 0.05 1 - 618 55 GLY N N 104.22 0.05 1 - 619 55 GLY H H 8.28 0.02 1 - 620 55 GLY CA C 46.04 0.05 1 - 621 55 GLY HA2 H 3.96 0.02 1 - 622 55 GLY HA3 H 3.72 0.02 1 - 623 55 GLY C C 173.72 0.05 1 - 624 56 ARG N N 122.20 0.05 1 - 625 56 ARG H H 6.85 0.02 1 - 626 56 ARG CA C 55.07 0.05 1 - 627 56 ARG HA H 4.84 0.02 1 - 628 56 ARG CB C 32.29 0.05 1 - 629 56 ARG HB2 H 1.74 0.02 1 - 630 56 ARG HB3 H 1.63 0.02 1 - 631 56 ARG CG C 28.26 0.05 1 - 632 56 ARG HG2 H 1.56 0.02 1 - 633 56 ARG HG3 H 1.46 0.02 1 - 634 56 ARG CD C 43.73 0.05 1 - 635 56 ARG HD2 H 3.20 0.02 1 - 636 56 ARG HD3 H 3.05 0.02 1 - 637 56 ARG NE N 82.59 0.05 1 - 638 56 ARG HE H 7.85 0.02 1 - 639 56 ARG C C 173.90 0.05 1 - 640 57 VAL N N 122.46 0.05 1 - 641 57 VAL H H 7.15 0.02 1 - 642 57 VAL CA C 60.10 0.05 1 - 643 57 VAL HA H 4.72 0.02 1 - 644 57 VAL CB C 35.59 0.05 1 - 645 57 VAL HB H 0.78 0.02 1 - 646 57 VAL CG1 C 24.08 0.05 1 - 647 57 VAL HG1 H -0.40 0.02 1 - 648 57 VAL CG2 C 20.89 0.05 1 - 649 57 VAL HG2 H -0.97 0.02 1 - 650 57 VAL C C 174.25 0.05 1 - 651 58 GLY N N 112.61 0.05 1 - 652 58 GLY H H 8.08 0.02 1 - 653 58 GLY CA C 46.27 0.05 1 - 654 58 GLY HA2 H 4.00 0.02 1 - 655 58 GLY HA3 H 3.92 0.02 1 - 656 58 GLY C C 171.47 0.05 1 - 657 59 TYR N N 111.85 0.05 1 - 658 59 TYR H H 7.88 0.02 1 - 659 59 TYR CA C 55.42 0.05 1 - 660 59 TYR HA H 4.69 0.02 1 - 661 59 TYR CB C 36.39 0.05 1 - 662 59 TYR HB2 H 3.46 0.02 1 - 663 59 TYR HB3 H 3.13 0.02 1 - 664 59 TYR CD1 C 133.83 0.05 1 - 665 59 TYR HD1 H 6.54 0.02 1 - 666 59 TYR CD2 C 133.83 0.05 1 - 667 59 TYR HD2 H 6.54 0.02 1 - 668 59 TYR CE1 C 117.70 0.05 1 - 669 59 TYR HE1 H 6.45 0.02 1 - 670 59 TYR CE2 C 117.70 0.05 1 - 671 59 TYR HE2 H 6.45 0.02 1 - 672 60 PRO CA C 61.90 0.05 1 - 673 60 PRO HA H 4.46 0.02 1 - 674 60 PRO CB C 33.51 0.05 1 - 675 60 PRO HB2 H 1.94 0.02 1 - 676 60 PRO HB3 H 1.78 0.02 1 - 677 61 ILE CA C 61.20 0.05 1 - 678 61 ILE HA H 4.20 0.02 1 - 679 61 ILE CB C 39.63 0.05 1 - 680 61 ILE HB H 2.04 0.02 1 - 681 61 ILE CG2 C 18.72 0.05 1 - 682 61 ILE HG2 H 0.86 0.02 1 - 683 61 ILE CG1 C 27.36 0.05 1 - 684 61 ILE HG12 H 1.30 0.02 1 - 685 61 ILE HG13 H 1.20 0.02 1 - 686 61 ILE CD1 C 12.59 0.05 1 - 687 61 ILE HD1 H 0.62 0.02 1 - 688 62 VAL H H 11.34 0.02 1 - 689 62 VAL CA C 64.65 0.05 1 - 690 62 VAL HA H 4.01 0.02 1 - 691 62 VAL CB C 33.96 0.05 1 - 692 62 VAL HB H 2.06 0.02 1 - 693 62 VAL CG1 C 23.02 0.05 1 - 694 62 VAL HG1 H 0.95 0.02 1 - 695 62 VAL CG2 C 21.49 0.05 1 - 696 62 VAL HG2 H 0.93 0.02 1 - 697 63 LYS N N 120.57 0.05 1 - 698 63 LYS H H 7.27 0.02 1 - 699 63 LYS CA C 52.80 0.05 1 - 700 63 LYS HA H 4.77 0.02 1 - 701 63 LYS CB C 33.95 0.05 1 - 702 63 LYS HB2 H 1.57 0.02 1 - 703 63 LYS HB3 H 1.43 0.02 1 - 704 63 LYS CG C 24.70 0.05 1 - 705 63 LYS HG2 H 1.20 0.02 1 - 706 63 LYS HG3 H 1.20 0.02 1 - 707 63 LYS HD2 H 1.46 0.02 1 - 708 63 LYS HD3 H 1.46 0.02 1 - 709 63 LYS HE2 H 2.94 0.02 1 - 710 63 LYS HE3 H 2.67 0.02 1 - 711 64 PRO CA C 62.44 0.05 1 - 712 64 PRO HA H 4.52 0.02 1 - 713 64 PRO CD C 50.72 0.05 1 - 714 64 PRO HD2 H 3.68 0.02 1 - 715 64 PRO HD3 H 3.65 0.02 1 - 716 64 PRO CB C 32.79 0.05 1 - 717 64 PRO HB2 H 2.01 0.02 1 - 718 64 PRO HB3 H 1.76 0.02 1 - 719 64 PRO CG C 26.97 0.05 1 - 720 64 PRO HG2 H 2.01 0.02 1 - 721 64 PRO HG3 H 1.95 0.02 1 - 722 65 GLY N N 107.89 0.05 1 - 723 65 GLY H H 8.37 0.02 1 - 724 65 GLY CA C 45.69 0.05 1 - 725 65 GLY HA2 H 4.07 0.02 1 - 726 65 GLY HA3 H 3.50 0.02 1 - 727 66 PRO CA C 64.55 0.05 1 - 728 66 PRO HA H 4.16 0.02 1 - 729 66 PRO CD C 49.85 0.05 1 - 730 66 PRO HD2 H 3.61 0.02 1 - 731 66 PRO HD3 H 3.55 0.02 1 - 732 66 PRO CB C 32.21 0.05 1 - 733 66 PRO HB2 H 2.26 0.02 1 - 734 66 PRO HB3 H 1.88 0.02 1 - 735 66 PRO CG C 27.35 0.05 1 - 736 66 PRO HG2 H 2.00 0.02 1 - 737 66 PRO HG3 H 2.00 0.02 1 - 738 66 PRO C C 177.79 0.05 1 - 739 67 ASN N N 115.11 0.05 1 - 740 67 ASN H H 8.56 0.02 1 - 741 67 ASN CA C 54.10 0.05 1 - 742 67 ASN HA H 4.60 0.02 1 - 743 67 ASN CB C 38.58 0.05 1 - 744 67 ASN HB2 H 2.89 0.02 1 - 745 67 ASN HB3 H 2.80 0.02 1 - 746 67 ASN CG C 175.73 0.05 1 - 747 67 ASN ND2 N 113.42 0.05 1 - 748 67 ASN HD21 H 7.39 0.02 1 - 749 67 ASN HD22 H 6.92 0.02 1 - 750 67 ASN C C 174.72 0.05 1 - 751 68 CYS N N 118.84 0.05 1 - 752 68 CYS H H 7.60 0.02 1 - 753 68 CYS CA C 56.34 0.05 1 - 754 68 CYS HA H 4.77 0.02 1 - 755 68 CYS CB C 45.13 0.05 1 - 756 68 CYS HB2 H 3.29 0.02 1 - 757 68 CYS HB3 H 2.90 0.02 1 - 758 68 CYS C C 175.70 0.05 1 - 759 69 GLY N N 111.66 0.05 1 - 760 69 GLY H H 8.53 0.02 1 - 761 69 GLY CA C 46.12 0.05 1 - 762 69 GLY HA2 H 4.07 0.02 1 - 763 69 GLY HA3 H 3.55 0.02 1 - 764 69 GLY C C 173.90 0.05 1 - 765 70 PHE N N 117.02 0.05 1 - 766 70 PHE H H 8.02 0.02 1 - 767 70 PHE CA C 58.53 0.05 1 - 768 70 PHE HA H 4.40 0.02 1 - 769 70 PHE CB C 38.00 0.05 1 - 770 70 PHE HB2 H 3.29 0.02 1 - 771 70 PHE HB3 H 3.00 0.02 1 - 772 70 PHE CD1 C 131.99 0.05 1 - 773 70 PHE HD1 H 7.24 0.02 1 - 774 70 PHE CD2 C 131.99 0.05 1 - 775 70 PHE HD2 H 7.24 0.02 1 - 776 70 PHE C C 175.78 0.05 1 - 777 71 GLY N N 108.00 0.05 1 - 778 71 GLY H H 8.23 0.02 1 - 779 71 GLY CA C 45.68 0.05 1 - 780 71 GLY HA2 H 4.12 0.02 1 - 781 71 GLY HA3 H 3.53 0.02 1 - 782 71 GLY C C 173.83 0.05 1 - 783 72 LYS N N 120.28 0.05 1 - 784 72 LYS H H 7.59 0.02 1 - 785 72 LYS CA C 55.46 0.05 1 - 786 72 LYS HA H 4.45 0.02 1 - 787 72 LYS CB C 34.24 0.05 1 - 788 72 LYS HB2 H 1.76 0.02 1 - 789 72 LYS HB3 H 1.76 0.02 1 - 790 72 LYS CG C 25.07 0.05 1 - 791 72 LYS HG2 H 1.41 0.02 1 - 792 72 LYS HG3 H 1.37 0.02 1 - 793 72 LYS CD C 29.00 0.05 1 - 794 72 LYS HD2 H 1.66 0.02 1 - 795 72 LYS HD3 H 1.66 0.02 1 - 796 72 LYS CE C 42.51 0.05 1 - 797 72 LYS HE2 H 2.97 0.02 1 - 798 72 LYS HE3 H 2.97 0.02 1 - 799 72 LYS C C 175.66 0.05 1 - 800 73 THR N N 110.29 0.05 1 - 801 73 THR H H 7.94 0.02 1 - 802 73 THR CA C 60.97 0.05 1 - 803 73 THR HA H 4.16 0.02 1 - 804 73 THR CB C 70.89 0.05 1 - 805 73 THR HB H 4.04 0.02 1 - 806 73 THR CG2 C 22.25 0.05 1 - 807 73 THR HG2 H 1.05 0.02 1 - 808 73 THR C C 173.53 0.05 1 - 809 74 GLY N N 108.84 0.05 1 - 810 74 GLY H H 8.00 0.02 1 - 811 74 GLY CA C 43.79 0.05 1 - 812 74 GLY HA2 H 4.42 0.02 1 - 813 74 GLY HA3 H 3.42 0.02 1 - 814 74 GLY C C 172.87 0.05 1 - 815 75 ILE N N 119.86 0.05 1 - 816 75 ILE H H 8.30 0.02 1 - 817 75 ILE CA C 60.21 0.05 1 - 818 75 ILE HA H 4.23 0.02 1 - 819 75 ILE CB C 36.94 0.05 1 - 820 75 ILE HB H 1.60 0.02 1 - 821 75 ILE CG2 C 16.79 0.05 1 - 822 75 ILE HG2 H 0.27 0.02 1 - 823 75 ILE CG1 C 28.18 0.05 1 - 824 75 ILE HG12 H 1.20 0.02 1 - 825 75 ILE HG13 H 0.65 0.02 1 - 826 75 ILE CD1 C 12.47 0.05 1 - 827 75 ILE HD1 H 0.13 0.02 1 - 828 75 ILE C C 176.38 0.05 1 - 829 76 ILE N N 133.35 0.05 1 - 830 76 ILE H H 8.67 0.02 1 - 831 76 ILE CA C 59.30 0.05 1 - 832 76 ILE HA H 3.69 0.02 1 - 833 76 ILE CB C 33.66 0.05 1 - 834 76 ILE HB H 0.50 0.02 1 - 835 76 ILE CG2 C 17.56 0.05 1 - 836 76 ILE HG2 H 0.54 0.02 1 - 837 76 ILE CG1 C 27.20 0.05 1 - 838 76 ILE HG12 H 0.96 0.02 1 - 839 76 ILE HG13 H 0.72 0.02 1 - 840 76 ILE CD1 C 9.43 0.05 1 - 841 76 ILE HD1 H 0.36 0.02 1 - 842 76 ILE C C 173.76 0.05 1 - 843 77 ASP N N 126.77 0.05 1 - 844 77 ASP H H 8.11 0.02 1 - 845 77 ASP CA C 53.21 0.05 1 - 846 77 ASP HA H 4.80 0.02 1 - 847 77 ASP CB C 44.09 0.05 1 - 848 77 ASP HB2 H 2.87 0.02 1 - 849 77 ASP HB3 H 2.48 0.02 1 - 850 77 ASP C C 176.67 0.05 1 - 851 78 TYR N N 126.60 0.05 1 - 852 78 TYR H H 9.41 0.02 1 - 853 78 TYR CA C 55.38 0.05 1 - 854 78 TYR HA H 4.68 0.02 1 - 855 78 TYR CB C 36.65 0.05 1 - 856 78 TYR HB2 H 3.00 0.02 1 - 857 78 TYR HB3 H 2.59 0.02 1 - 858 78 TYR HD1 H 6.94 0.02 1 - 859 78 TYR HD2 H 6.94 0.02 1 - 860 78 TYR HE1 H 6.61 0.02 1 - 861 78 TYR HE2 H 6.61 0.02 1 - 862 78 TYR C C 176.62 0.05 1 - 863 79 GLY N N 111.09 0.05 1 - 864 79 GLY H H 8.93 0.02 1 - 865 79 GLY CA C 44.58 0.05 1 - 866 79 GLY HA2 H 4.06 0.02 1 - 867 79 GLY HA3 H 3.71 0.02 1 - 868 79 GLY C C 172.29 0.05 1 - 869 80 ILE N N 117.62 0.05 1 - 870 80 ILE H H 8.21 0.02 1 - 871 80 ILE CA C 61.40 0.05 1 - 872 80 ILE HA H 3.93 0.02 1 - 873 80 ILE CB C 36.65 0.05 1 - 874 80 ILE HB H 1.77 0.02 1 - 875 80 ILE CG2 C 17.58 0.05 1 - 876 80 ILE HG2 H 0.82 0.02 1 - 877 80 ILE CG1 C 27.65 0.05 1 - 878 80 ILE HG12 H 1.51 0.02 1 - 879 80 ILE HG13 H 1.15 0.02 1 - 880 80 ILE CD1 C 11.85 0.05 1 - 881 80 ILE HD1 H 0.78 0.02 1 - 882 80 ILE C C 177.56 0.05 1 - 883 81 ARG N N 128.50 0.05 1 - 884 81 ARG H H 8.43 0.02 1 - 885 81 ARG CA C 52.97 0.05 1 - 886 81 ARG HA H 4.37 0.02 1 - 887 81 ARG CB C 30.15 0.05 1 - 888 81 ARG HB2 H 2.13 0.02 1 - 889 81 ARG HB3 H 2.13 0.02 1 - 890 81 ARG HG2 H 1.86 0.02 1 - 891 81 ARG HG3 H 1.51 0.02 1 - 892 81 ARG CD C 40.66 0.05 1 - 893 81 ARG HD2 H 2.72 0.02 1 - 894 81 ARG HD3 H 2.72 0.02 1 - 895 81 ARG NE N 84.42 0.05 1 - 896 81 ARG HE H 9.92 0.02 1 - 897 81 ARG C C 176.38 0.05 1 - 898 82 LEU N N 124.65 0.05 1 - 899 82 LEU H H 8.20 0.02 1 - 900 82 LEU CA C 56.95 0.05 1 - 901 82 LEU HA H 4.16 0.02 1 - 902 82 LEU CB C 42.35 0.05 1 - 903 82 LEU HB2 H 1.66 0.02 1 - 904 82 LEU HB3 H 1.57 0.02 1 - 905 82 LEU CG C 27.44 0.05 1 - 906 82 LEU HG H 1.69 0.02 1 - 907 82 LEU CD1 C 24.79 0.05 1 - 908 82 LEU HD1 H 0.91 0.02 1 - 909 82 LEU CD2 C 23.62 0.05 1 - 910 82 LEU HD2 H 0.82 0.02 1 - 911 82 LEU C C 177.56 0.05 1 - 912 83 ASN N N 115.85 0.05 1 - 913 83 ASN H H 8.65 0.02 1 - 914 83 ASN CA C 51.82 0.05 1 - 915 83 ASN HA H 4.90 0.02 1 - 916 83 ASN CB C 37.71 0.05 1 - 917 83 ASN HB2 H 3.27 0.02 1 - 918 83 ASN HB3 H 2.82 0.02 1 - 919 83 ASN CG C 178.20 0.05 1 - 920 83 ASN ND2 N 111.89 0.05 1 - 921 83 ASN HD21 H 7.93 0.02 1 - 922 83 ASN HD22 H 7.06 0.02 1 - 923 83 ASN C C 175.78 0.05 1 - 924 84 ARG N N 121.49 0.05 1 - 925 84 ARG H H 8.63 0.02 1 - 926 84 ARG CA C 56.77 0.05 1 - 927 84 ARG HA H 4.63 0.02 1 - 928 84 ARG CB C 29.50 0.05 1 - 929 84 ARG HB2 H 2.01 0.02 1 - 930 84 ARG HB3 H 1.85 0.02 1 - 931 84 ARG CG C 28.03 0.05 1 - 932 84 ARG HG2 H 1.82 0.02 1 - 933 84 ARG HG3 H 1.46 0.02 1 - 934 84 ARG CD C 43.05 0.05 1 - 935 84 ARG HD2 H 2.89 0.02 1 - 936 84 ARG HD3 H 2.68 0.02 1 - 937 84 ARG NE N 85.05 0.05 1 - 938 84 ARG HE H 7.40 0.02 1 - 939 84 ARG C C 177.25 0.05 1 - 940 85 SER N N 116.62 0.05 1 - 941 85 SER H H 8.61 0.02 1 - 942 85 SER CA C 58.99 0.05 1 - 943 85 SER HA H 4.64 0.02 1 - 944 85 SER CB C 63.22 0.05 1 - 945 85 SER HB2 H 4.07 0.02 1 - 946 85 SER HB3 H 4.07 0.02 1 - 947 85 SER C C 175.21 0.05 1 - 948 86 GLU N N 121.13 0.05 1 - 949 86 GLU H H 7.28 0.02 1 - 950 86 GLU CA C 57.49 0.05 1 - 951 86 GLU HA H 3.86 0.02 1 - 952 86 GLU CB C 31.53 0.05 1 - 953 86 GLU HB2 H 2.27 0.02 1 - 954 86 GLU HB3 H 1.75 0.02 1 - 955 86 GLU CG C 37.00 0.05 1 - 956 86 GLU HG2 H 2.80 0.02 1 - 957 86 GLU HG3 H 2.29 0.02 1 - 958 86 GLU C C 174.53 0.05 1 - 959 87 ARG N N 118.14 0.05 1 - 960 87 ARG H H 7.35 0.02 1 - 961 87 ARG CA C 54.59 0.05 1 - 962 87 ARG HA H 4.75 0.02 1 - 963 87 ARG CB C 31.82 0.05 1 - 964 87 ARG HB2 H 1.29 0.02 1 - 965 87 ARG HB3 H 1.15 0.02 1 - 966 87 ARG CG C 28.65 0.05 1 - 967 87 ARG CD C 43.79 0.05 1 - 968 87 ARG HD2 H 3.07 0.02 1 - 969 87 ARG HD3 H 3.00 0.02 1 - 970 87 ARG NE N 85.68 0.05 1 - 971 87 ARG HE H 7.21 0.02 1 - 972 87 ARG C C 173.72 0.05 1 - 973 88 TRP N N 121.80 0.05 1 - 974 88 TRP H H 8.84 0.02 1 - 975 88 TRP CA C 54.75 0.05 1 - 976 88 TRP HA H 4.78 0.02 1 - 977 88 TRP CB C 33.56 0.05 1 - 978 88 TRP HB2 H 2.95 0.02 1 - 979 88 TRP HB3 H 2.26 0.02 1 - 980 88 TRP CD1 C 127.75 0.05 1 - 981 88 TRP HD1 H 5.65 0.02 1 - 982 88 TRP NE1 N 129.02 0.05 1 - 983 88 TRP HE1 H 10.30 0.02 1 - 984 88 TRP CE3 C 121.69 0.05 1 - 985 88 TRP HE3 H 6.23 0.02 1 - 986 88 TRP CZ2 C 112.78 0.05 1 - 987 88 TRP HZ2 H 7.02 0.02 1 - 988 88 TRP CZ3 C 120.79 0.05 1 - 989 88 TRP HZ3 H 6.55 0.02 1 - 990 88 TRP HH2 H 6.91 0.02 1 - 991 88 TRP C C 175.31 0.05 1 - 992 89 ASP N N 119.50 0.05 1 - 993 89 ASP H H 8.29 0.02 1 - 994 89 ASP CA C 54.84 0.05 1 - 995 89 ASP HA H 5.60 0.02 1 - 996 89 ASP CB C 40.71 0.05 1 - 997 89 ASP HB2 H 3.13 0.02 1 - 998 89 ASP HB3 H 2.84 0.02 1 - 999 89 ASP C C 173.74 0.05 1 - 1000 90 ALA N N 121.15 0.05 1 - 1001 90 ALA H H 8.47 0.02 1 - 1002 90 ALA CA C 52.22 0.05 1 - 1003 90 ALA HA H 5.09 0.02 1 - 1004 90 ALA CB C 23.32 0.05 1 - 1005 90 ALA HB H 1.19 0.02 1 - 1006 90 ALA C C 174.91 0.05 1 - 1007 91 TYR N N 117.90 0.05 1 - 1008 91 TYR H H 8.44 0.02 1 - 1009 91 TYR CA C 58.78 0.05 1 - 1010 91 TYR HA H 5.11 0.02 1 - 1011 91 TYR CB C 40.71 0.05 1 - 1012 91 TYR HB2 H 2.83 0.02 1 - 1013 91 TYR HB3 H 2.58 0.02 1 - 1014 91 TYR CD1 C 132.47 0.05 1 - 1015 91 TYR HD1 H 6.96 0.02 1 - 1016 91 TYR CD2 C 132.47 0.05 1 - 1017 91 TYR HD2 H 6.96 0.02 1 - 1018 91 TYR CE1 C 117.97 0.05 1 - 1019 91 TYR HE1 H 7.15 0.02 1 - 1020 91 TYR CE2 C 117.97 0.05 1 - 1021 91 TYR HE2 H 7.15 0.02 1 - 1022 91 TYR C C 174.84 0.05 1 - 1023 92 CYS N N 119.93 0.05 1 - 1024 92 CYS H H 8.51 0.02 1 - 1025 92 CYS CA C 50.67 0.05 1 - 1026 92 CYS HA H 5.27 0.02 1 - 1027 92 CYS CB C 37.91 0.05 1 - 1028 92 CYS HB2 H 2.88 0.02 1 - 1029 92 CYS HB3 H 0.94 0.02 1 - 1030 92 CYS C C 173.72 0.05 1 - 1031 93 TYR N N 120.69 0.05 1 - 1032 93 TYR H H 9.45 0.02 1 - 1033 93 TYR CA C 57.25 0.05 1 - 1034 93 TYR HA H 4.89 0.02 1 - 1035 93 TYR CB C 41.87 0.05 1 - 1036 93 TYR HB2 H 2.75 0.02 1 - 1037 93 TYR HB3 H 2.57 0.02 1 - 1038 93 TYR CD1 C 132.96 0.05 1 - 1039 93 TYR HD1 H 6.84 0.02 1 - 1040 93 TYR CD2 C 132.96 0.05 1 - 1041 93 TYR HD2 H 6.84 0.02 1 - 1042 93 TYR CE1 C 117.71 0.05 1 - 1043 93 TYR HE1 H 6.75 0.02 1 - 1044 93 TYR CE2 C 117.71 0.05 1 - 1045 93 TYR HE2 H 6.75 0.02 1 - 1046 93 TYR C C 173.95 0.05 1 - 1047 94 ASN N N 124.46 0.05 1 - 1048 94 ASN H H 7.80 0.02 1 - 1049 94 ASN CA C 49.70 0.05 1 - 1050 94 ASN HA H 4.79 0.02 1 - 1051 94 ASN HB2 H 2.79 0.02 1 - 1052 94 ASN HB3 H 2.79 0.02 1 - 1053 94 ASN ND2 N 113.43 0.05 1 - 1054 94 ASN HD21 H 7.57 0.02 1 - 1055 94 ASN HD22 H 6.98 0.02 1 - 1056 95 PRO CA C 64.08 0.05 1 - 1057 95 PRO HA H 4.13 0.02 1 - 1058 95 PRO CD C 51.30 0.05 1 - 1059 95 PRO HD2 H 3.78 0.02 1 - 1060 95 PRO HD3 H 3.46 0.02 1 - 1061 95 PRO CB C 32.21 0.05 1 - 1062 95 PRO HB2 H 2.25 0.02 1 - 1063 95 PRO HB3 H 1.71 0.02 1 - 1064 95 PRO CG C 26.59 0.05 1 - 1065 95 PRO HG2 H 2.04 0.02 1 - 1066 95 PRO HG3 H 1.55 0.02 1 - 1067 95 PRO C C 176.90 0.05 1 - 1068 96 HIS N N 116.34 0.05 1 - 1069 96 HIS H H 8.33 0.02 1 - 1070 96 HIS CA C 55.38 0.05 1 - 1071 96 HIS HA H 4.63 0.02 1 - 1072 96 HIS NE2 N 177.04 0.05 1 - 1073 96 HIS CD2 C 120.15 0.05 1 - 1074 96 HIS HD2 H 7.22 0.02 1 - 1075 96 HIS ND1 N 193.85 0.05 1 - 1076 96 HIS CE1 C 137.55 0.05 1 - 1077 96 HIS HE1 H 8.20 0.02 1 - 1078 96 HIS CB C 29.50 0.05 1 - 1079 96 HIS HB2 H 3.25 0.02 1 - 1080 96 HIS HB3 H 3.00 0.02 1 - 1081 96 HIS C C 174.32 0.05 1 - 1082 97 ALA N N 123.79 0.05 1 - 1083 97 ALA H H 7.40 0.02 1 - 1084 97 ALA CA C 52.02 0.05 1 - 1085 97 ALA HA H 4.28 0.02 1 - 1086 97 ALA CB C 19.74 0.05 1 - 1087 97 ALA HB H 1.24 0.02 1 - 1088 97 ALA C C 176.34 0.05 1 - 1089 98 LYS N N 127.55 0.05 1 - 1090 98 LYS H H 8.04 0.02 1 - 1091 98 LYS CA C 58.09 0.05 1 - 1092 98 LYS HA H 4.02 0.02 1 - 1093 98 LYS CB C 33.52 0.05 1 - 1094 98 LYS HB2 H 1.76 0.02 1 - 1095 98 LYS HB3 H 1.63 0.02 1 - 1096 98 LYS CG C 24.87 0.05 1 - 1097 98 LYS HG2 H 1.36 0.02 1 - 1098 98 LYS HG3 H 1.36 0.02 1 - 1099 98 LYS CD C 29.12 0.05 1 - 1100 98 LYS HD2 H 1.64 0.02 1 - 1101 98 LYS HD3 H 1.64 0.02 1 - 1102 98 LYS CE C 42.15 0.05 1 - 1103 98 LYS HE2 H 2.99 0.02 1 - 1104 98 LYS HE3 H 2.99 0.02 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr6398.str.corr b/train_model/shifts/bmr6398.str.corr deleted file mode 100644 index 2446215..0000000 --- a/train_model/shifts/bmr6398.str.corr +++ /dev/null @@ -1,1123 +0,0 @@ -data_6398 - -#Corrected using PDB structure: 2BJDA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 83 V HA 3.54 4.29 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.17 N/A N/A N/A N/A -0.21 -# -#bmr6398.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr6398.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.04 N/A N/A N/A N/A +/-0.09 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.935 N/A N/A N/A N/A 0.606 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.169 N/A N/A N/A N/A 0.425 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Sulfolobus Solfataricus Acylphosphatase 1H chemical shift assignment -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Corazza Alessandra . . - 2 Pagano Katiuscia . . - 3 Viglino Paolo . . - 4 Esposito Gennaro . . - - stop_ - - _BMRB_accession_number 6398 - _BMRB_flat_file_name bmr6398.str - _Entry_type new - _Submission_date 2004-11-23 - _Accession_date 2004-11-23 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - coupling_constants 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 458 - 'coupling constants' 60 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Structure, conformational stability, and enzymatic properties of -acylphosphatase from the hyperthermophile Sulfolobus solfataricus -; - _Citation_status published - _Citation_type journal - _PubMed_ID 16287076 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Corazza Alessandra . . - 2 Rosano Camillo . . - 3 Pagano Katiuscia . . - 4 Alverdi V. . . - 5 Esposito Gennaro . . - 6 Capanni Cristina . . - 7 Bemporad Francesco . . - 8 Plakoutsi Georgia . . - 9 Stefani Massimo . . - 10 Chiti Fabrizio . . - 11 Zuccotti Simone . . - 12 Bolognesi Martino . . - 13 Viglino Paolo . . - - stop_ - - _Journal_abbreviation Proteins - _Journal_volume ? - _Journal_issue ? - _Page_first ? - _Page_last ? - _Year 2005 - - loop_ - _Keyword - - NMR - X-ray - "Sulfolobus solfataricus Acylphosphatase" - Hyperthermophile - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name "Sulfolobus solfataricus acylphosphatase" - _Abbreviation_common "Sulfolobus solfataricus acylphosphatase" - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - "Sulfolobus solfataricus acylphosphatase" $Sulfolobus_solfataricus_Acylphosphatase - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state "not present" - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_Sulfolobus_solfataricus_Acylphosphatase - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "Sso AcP" - _Name_variant "Sso AcP" - _Abbreviation_common "Sso AcP" - _Mol_thiol_state "not present" - - loop_ - _Biological_function - - acylphoaphatase - - stop_ - - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 103 - _Mol_residue_sequence -; -GSMKKWSDTEVFEMLKRMYA -RVYGLVQGVGFRKFVQIHAI -RLGIKGYAKNLPDGSVEVVA -EGYEEALSKLLERIKQGPPA -AEVEKVDYSFSEYKGEFEDF -ETY -; - - loop_ - _Residue_seq_code - _Residue_author_seq_code - _Residue_label - - 1 -1 GLY 2 0 SER 3 1 MET 4 2 LYS 5 3 LYS - 6 4 TRP 7 5 SER 8 6 ASP 9 7 THR 10 8 GLU - 11 9 VAL 12 10 PHE 13 11 GLU 14 12 MET 15 13 LEU - 16 14 LYS 17 15 ARG 18 16 MET 19 17 TYR 20 18 ALA - 21 19 ARG 22 20 VAL 23 21 TYR 24 22 GLY 25 23 LEU - 26 24 VAL 27 25 GLN 28 26 GLY 29 27 VAL 30 28 GLY - 31 29 PHE 32 30 ARG 33 31 LYS 34 32 PHE 35 33 VAL - 36 34 GLN 37 35 ILE 38 36 HIS 39 37 ALA 40 38 ILE - 41 39 ARG 42 40 LEU 43 41 GLY 44 42 ILE 45 43 LYS - 46 44 GLY 47 45 TYR 48 46 ALA 49 47 LYS 50 48 ASN - 51 49 LEU 52 50 PRO 53 51 ASP 54 52 GLY 55 53 SER - 56 54 VAL 57 55 GLU 58 56 VAL 59 57 VAL 60 58 ALA - 61 59 GLU 62 60 GLY 63 61 TYR 64 62 GLU 65 63 GLU - 66 64 ALA 67 65 LEU 68 66 SER 69 67 LYS 70 68 LEU - 71 69 LEU 72 70 GLU 73 71 ARG 74 72 ILE 75 73 LYS - 76 74 GLN 77 75 GLY 78 76 PRO 79 77 PRO 80 78 ALA - 81 79 ALA 82 80 GLU 83 81 VAL 84 82 GLU 85 83 LYS - 86 84 VAL 87 85 ASP 88 86 TYR 89 87 SER 90 88 PHE - 91 89 SER 92 90 GLU 93 91 TYR 94 92 LYS 95 93 GLY - 96 94 GLU 97 95 PHE 98 96 GLU 99 97 ASP 100 98 PHE - 101 99 GLU 102 100 THR 103 101 TYR - - stop_ - - _Sequence_homology_query_date 2006-01-30 - _Sequence_homology_query_revised_last_date 2006-01-06 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 2BJD "A Chain A, Sulfolobus SolfataricusAcylphosphatase. Triclinic Space Group" 101.98 101 100 100 3e-52 - PDB 2BJE "A Chain A, Acylphosphatase From SulfolobusSolfataricus. Monclinic P21 Space Group" 101.98 101 100 100 3e-52 - PDB 1Y9O "A Chain A, 1h Nmr Structure Of AcylphosphataseFrom The Hyperthermophile Sulfolobus Solfataricus" 100.00 103 100 100 2e-53 - GenBank AAK41170.1 "Acylphosphatase [Sulfolobus solfataricusP2]" 101.98 101 100 100 3e-52 - REF NP_342380.1 "Acylphosphatase [Sulfolobussolfataricus P2]" 101.98 101 100 100 3e-52 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - _Details - - $Sulfolobus_solfataricus_Acylphosphatase "Sulfolobus solfataricus" 2287 Archaea . Sulfolobus solfataricus "phylum: crenarchaeon." - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $Sulfolobus_solfataricus_Acylphosphatase "recombinant technology" "Escherichia coli" Escherichia coli ? ? - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $Sulfolobus_solfataricus_Acylphosphatase 0.4 mM . - "sodium phosphate buffer" 50 mM . - NaCl 50 mM . - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_software_1 - _Saveframe_category software - - _Name felix - _Version 2000 - - loop_ - _Vendor - _Address - _Electronic_address - - Accelrys - -; -Accelrys, Inc. -10188 Telesis Court, Suite 100 -San Diego, CA 92121 -USA -; - ? - - - stop_ - - loop_ - _Task - - assignment - - stop_ - - _Details "NMR data processing" - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_500MHz_spectrometer - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 500 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_COSY - _Saveframe_category NMR_applied_experiment - - _Experiment_name COSY - _Sample_label $sample_1 - -save_ - - -save_TOCSY - _Saveframe_category NMR_applied_experiment - - _Experiment_name TOCSY - _Sample_label $sample_1 - -save_ - - -save_NOESY - _Saveframe_category NMR_applied_experiment - - _Experiment_name NOESY - _Sample_label $sample_1 - -save_ - - -####################### -# Sample conditions # -####################### - -save_conditions_1 - _Saveframe_category sample_conditions - - _Details -; -Sso AcP 0.4 mM dissolved in aqueous solution with 50 mM sodium phosphate buffer -and 50 mM NaCl, pH=5.6. -; - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 5.6 0.1 pH - temperature 310 0.1 K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_referencing - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - "LEU residue no. 69" H 1 "methyl protons" ppm 0.529 internal direct . . . 1.0 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique (geminal atoms and geminal methyl # -# groups with identical chemical shifts # -# are assumed to be assigned to # -# stereospecific atoms) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. Tyr HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons or Trp HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Software_label - - $software_1 - - stop_ - - loop_ - _Experiment_label - - $NOESY - - stop_ - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $conditions_1 - _Chem_shift_reference_set_label $chemical_shift_referencing - _Mol_system_component_name "Sulfolobus solfataricus acylphosphatase" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 4 LYS H H 8.31 0.01 1 - 2 4 LYS HA H 4.35 0.01 1 - 3 4 LYS HB2 H 2.01 0.01 2 - 4 4 LYS HB3 H 1.75 0.01 2 - 5 4 LYS HG2 H 1.52 0.01 2 - 6 4 LYS HG3 H 1.39 0.01 2 - 7 4 LYS HD2 H 1.87 0.01 2 - 8 4 LYS HD3 H 1.67 0.01 2 - 9 5 LYS H H 8.28 0.01 1 - 10 5 LYS HA H 4.38 0.01 1 - 11 5 LYS HB2 H 1.78 0.01 2 - 12 5 LYS HB3 H 1.44 0.01 2 - 13 5 LYS HG2 H 1.37 0.01 2 - 14 5 LYS HG3 H 1.73 0.01 2 - 15 6 TRP H H 8.18 0.01 1 - 16 6 TRP HA H 4.76 0.01 1 - 17 6 TRP HB2 H 3.41 0.01 2 - 18 6 TRP HB3 H 3.34 0.01 2 - 19 6 TRP HD1 H 7.35 0.01 1 - 20 6 TRP HE1 H 10.18 0.01 1 - 21 6 TRP HE3 H 7.73 0.01 1 - 22 6 TRP HZ3 H 7.24 0.01 1 - 23 6 TRP HH2 H 7.34 0.01 1 - 24 6 TRP HZ2 H 7.60 0.01 1 - 25 7 SER H H 8.06 0.01 1 - 26 7 SER HA H 4.48 0.01 1 - 27 7 SER HB2 H 3.94 0.01 2 - 28 7 SER HB3 H 3.76 0.01 2 - 29 8 ASP H H 8.35 0.01 1 - 30 8 ASP HA H 4.71 0.01 1 - 31 8 ASP HB2 H 2.84 0.01 2 - 32 8 ASP HB3 H 2.79 0.01 2 - 33 9 THR H H 8.00 0.01 1 - 34 9 THR HA H 4.38 0.01 1 - 35 9 THR HB H 4.31 0.01 1 - 36 10 GLU H H 8.21 0.01 1 - 37 10 GLU HA H 4.34 0.01 1 - 38 10 GLU HG2 H 2.31 0.01 2 - 39 10 GLU HG3 H 2.26 0.01 2 - 40 11 VAL H H 7.91 0.01 1 - 41 11 VAL HA H 4.13 0.01 1 - 42 11 VAL HB H 2.10 0.01 1 - 43 12 PHE H H 8.13 0.01 1 - 44 12 PHE HA H 4.61 0.01 1 - 45 12 PHE HB2 H 3.22 0.01 2 - 46 12 PHE HB3 H 3.09 0.01 2 - 47 12 PHE HD1 H 7.30 0.01 3 - 48 12 PHE HE1 H 7.20 0.01 3 - 49 13 GLU H H 8.19 0.01 1 - 50 13 GLU HA H 4.39 0.01 1 - 51 13 GLU HB2 H 1.99 0.01 2 - 52 13 GLU HB3 H 2.13 0.01 2 - 53 14 MET H H 8.41 0.01 1 - 54 14 MET HA H 4.71 0.01 1 - 55 14 MET HB2 H 2.32 0.01 2 - 56 14 MET HB3 H 2.22 0.01 2 - 57 15 LEU H H 7.93 0.01 1 - 58 15 LEU HA H 4.48 0.01 1 - 59 15 LEU HB2 H 1.17 0.01 1 - 60 15 LEU HB3 H 0.45 0.01 1 - 61 15 LEU HG H 1.17 0.01 1 - 62 15 LEU HD1 H 0.22 0.01 2 - 63 15 LEU HD2 H -0.10 0.01 2 - 64 16 LYS H H 8.95 0.01 1 - 65 16 LYS HA H 4.97 0.01 1 - 66 17 ARG H H 8.46 0.01 1 - 67 17 ARG HA H 5.64 0.01 1 - 68 18 MET H H 10.15 0.01 1 - 69 18 MET HA H 5.24 0.01 1 - 70 18 MET HB2 H 2.15 0.01 1 - 71 18 MET HB3 H 1.90 0.01 1 - 72 18 MET HE H 1.75 0.01 1 - 73 19 TYR H H 8.81 0.01 1 - 74 19 TYR HA H 5.23 0.01 1 - 75 19 TYR HD1 H 7.11 0.01 3 - 76 19 TYR HE1 H 6.81 0.01 3 - 77 20 ALA H H 9.12 0.01 1 - 78 20 ALA HA H 5.44 0.01 1 - 79 20 ALA HB H 1.13 0.01 1 - 80 21 ARG H H 9.06 0.01 1 - 81 21 ARG HA H 5.24 0.01 1 - 82 21 ARG HB2 H 1.94 0.01 2 - 83 21 ARG HB3 H 1.81 0.01 2 - 84 21 ARG HD2 H 3.28 0.01 2 - 85 21 ARG HD3 H 3.15 0.01 2 - 86 21 ARG HE H 7.62 0.01 1 - 87 22 VAL H H 9.08 0.01 1 - 88 22 VAL HA H 4.57 0.01 1 - 89 22 VAL HB H 1.73 0.01 1 - 90 22 VAL HG1 H 0.86 0.01 2 - 91 22 VAL HG2 H 0.81 0.01 2 - 92 23 TYR H H 8.77 0.01 1 - 93 23 TYR HA H 5.09 0.01 1 - 94 23 TYR HB2 H 2.80 0.01 1 - 95 23 TYR HB3 H 3.20 0.01 1 - 96 23 TYR HD1 H 7.15 0.01 3 - 97 23 TYR HE1 H 6.81 0.01 3 - 98 24 GLY H H 9.12 0.01 1 - 99 24 GLY HA2 H 4.94 0.01 2 - 100 24 GLY HA3 H 3.93 0.01 2 - 101 25 LEU H H 8.87 0.01 1 - 102 25 LEU HA H 4.88 0.01 1 - 103 25 LEU HB2 H 2.00 0.01 1 - 104 25 LEU HB3 H 1.72 0.01 1 - 105 25 LEU HG H 1.81 0.01 1 - 106 26 VAL H H 7.88 0.01 1 - 107 26 VAL HA H 4.50 0.01 1 - 108 26 VAL HB H 1.85 0.01 1 - 109 26 VAL HG1 H 0.70 0.01 2 - 110 26 VAL HG2 H 0.47 0.01 2 - 111 27 GLN H H 7.88 0.01 1 - 112 27 GLN HA H 5.10 0.01 1 - 113 27 GLN HB2 H 2.10 0.01 2 - 114 27 GLN HB3 H 2.05 0.01 2 - 115 27 GLN HG2 H 2.50 0.01 2 - 116 27 GLN HG3 H 2.27 0.01 2 - 117 27 GLN HE21 H 6.63 0.01 1 - 118 27 GLN HE22 H 7.70 0.01 1 - 119 28 GLY H H 10.41 0.01 1 - 120 28 GLY HA2 H 4.23 0.01 2 - 121 28 GLY HA3 H 4.04 0.01 2 - 122 29 VAL H H 7.89 0.01 1 - 123 29 VAL HA H 4.68 0.01 1 - 124 29 VAL HB H 2.40 0.01 1 - 125 29 VAL HG1 H 0.76 0.01 2 - 126 29 VAL HG2 H 0.69 0.01 2 - 127 30 GLY H H 10.20 0.01 1 - 128 31 PHE H H 9.70 0.01 1 - 129 31 PHE HA H 3.83 0.01 1 - 130 31 PHE HB2 H 3.87 0.01 2 - 131 31 PHE HB3 H 2.94 0.01 2 - 132 31 PHE HD1 H 7.11 0.01 3 - 133 31 PHE HE1 H 6.81 0.01 3 - 134 32 ARG H H 9.14 0.01 1 - 135 32 ARG HA H 4.71 0.01 1 - 136 32 ARG HG2 H 1.64 0.01 2 - 137 32 ARG HG3 H 1.54 0.01 2 - 138 33 LYS H H 8.92 0.01 1 - 139 33 LYS HA H 4.08 0.01 1 - 140 33 LYS HB2 H 1.92 0.01 1 - 141 33 LYS HB3 H 1.86 0.01 1 - 142 34 PHE H H 7.75 0.01 1 - 143 34 PHE HA H 4.29 0.01 1 - 144 34 PHE HB2 H 3.37 0.01 1 - 145 34 PHE HB3 H 3.22 0.01 1 - 146 34 PHE HD1 H 7.13 0.01 3 - 147 34 PHE HE1 H 7.19 0.01 3 - 148 35 VAL H H 8.38 0.01 1 - 149 35 VAL HA H 3.09 0.01 1 - 150 35 VAL HB H 2.21 0.01 1 - 151 35 VAL HG1 H 1.13 0.01 1 - 152 35 VAL HG2 H 0.87 0.01 1 - 153 36 GLN H H 8.30 0.01 1 - 154 36 GLN HA H 3.40 0.01 1 - 155 36 GLN HB2 H 2.61 0.01 2 - 156 36 GLN HB3 H 2.23 0.01 2 - 157 36 GLN HG2 H 2.38 0.01 2 - 158 36 GLN HG3 H 1.86 0.01 2 - 159 37 ILE H H 8.48 0.01 1 - 160 37 ILE HA H 3.64 0.01 1 - 161 37 ILE HB H 1.71 0.01 1 - 162 37 ILE HG12 H 1.58 0.01 2 - 163 37 ILE HG13 H 1.19 0.01 2 - 164 37 ILE HG2 H 0.58 0.01 1 - 165 37 ILE HD1 H 0.81 0.01 1 - 166 38 HIS H H 7.03 0.01 1 - 167 38 HIS HA H 4.04 0.01 1 - 168 38 HIS HD2 H 5.65 0.01 1 - 169 39 ALA H H 8.81 0.01 1 - 170 39 ALA HA H 3.65 0.01 1 - 171 39 ALA HB H 0.49 0.01 1 - 172 40 ILE H H 8.45 0.01 1 - 173 40 ILE HA H 4.00 0.01 1 - 174 40 ILE HB H 1.91 0.01 1 - 175 40 ILE HG2 H 1.04 0.01 1 - 176 40 ILE HD1 H 1.09 0.01 1 - 177 41 ARG H H 7.53 0.01 1 - 178 41 ARG HA H 4.14 0.01 1 - 179 41 ARG HB2 H 2.03 0.01 2 - 180 41 ARG HB3 H 1.96 0.01 2 - 181 41 ARG HG2 H 1.83 0.01 2 - 182 41 ARG HG3 H 1.74 0.01 2 - 183 42 LEU H H 7.61 0.01 1 - 184 42 LEU HA H 4.47 0.01 1 - 185 42 LEU HG H 1.78 0.01 1 - 186 42 LEU HD1 H 1.02 0.01 2 - 187 42 LEU HD2 H 0.87 0.01 2 - 188 43 GLY H H 7.94 0.01 1 - 189 43 GLY HA2 H 4.21 0.01 2 - 190 43 GLY HA3 H 4.09 0.01 2 - 191 44 ILE H H 8.45 0.01 1 - 192 44 ILE HA H 4.42 0.01 1 - 193 44 ILE HB H 1.67 0.01 1 - 194 44 ILE HG2 H 0.84 0.01 1 - 195 44 ILE HD1 H 0.98 0.01 1 - 196 45 LYS H H 8.23 0.01 1 - 197 45 LYS HA H 4.76 0.01 1 - 198 45 LYS HB2 H 2.07 0.01 2 - 199 45 LYS HB3 H 1.90 0.01 2 - 200 45 LYS HG2 H 1.56 0.01 2 - 201 45 LYS HG3 H 1.31 0.01 2 - 202 45 LYS HZ H 7.37 0.01 1 - 203 46 GLY H H 8.73 0.01 1 - 204 46 GLY HA2 H 4.79 0.01 2 - 205 46 GLY HA3 H 1.74 0.01 2 - 206 47 TYR H H 8.59 0.01 1 - 207 47 TYR HA H 4.68 0.01 1 - 208 47 TYR HB2 H 2.71 0.01 2 - 209 47 TYR HB3 H 2.54 0.01 2 - 210 47 TYR HD1 H 6.61 0.01 3 - 211 47 TYR HE1 H 6.54 0.01 3 - 212 48 ALA H H 7.90 0.01 1 - 213 48 ALA HA H 5.80 0.01 1 - 214 48 ALA HB H 1.56 0.01 1 - 215 49 LYS H H 9.82 0.01 1 - 216 49 LYS HA H 5.64 0.01 1 - 217 49 LYS HB2 H 2.05 0.01 2 - 218 49 LYS HB3 H 1.92 0.01 2 - 219 49 LYS HG2 H 1.57 0.01 2 - 220 49 LYS HG3 H 1.42 0.01 2 - 221 50 ASN H H 8.41 0.01 1 - 222 50 ASN HA H 5.15 0.01 1 - 223 50 ASN HB2 H 3.13 0.01 1 - 224 50 ASN HB3 H 2.82 0.01 1 - 225 51 LEU H H 8.38 0.01 1 - 226 51 LEU HA H 5.00 0.01 1 - 227 51 LEU HB2 H 2.03 0.01 2 - 228 51 LEU HB3 H 1.57 0.01 2 - 229 51 LEU HG H 1.69 0.01 1 - 230 52 PRO HA H 4.34 0.01 1 - 231 52 PRO HB2 H 2.26 0.01 2 - 232 52 PRO HB3 H 1.99 0.01 2 - 233 53 ASP H H 7.69 0.01 1 - 234 53 ASP HA H 4.69 0.01 1 - 235 53 ASP HB2 H 3.21 0.01 2 - 236 53 ASP HB3 H 2.73 0.01 2 - 237 54 GLY H H 8.02 0.01 1 - 238 54 GLY HA2 H 4.63 0.01 2 - 239 54 GLY HA3 H 3.62 0.01 2 - 240 55 SER H H 8.18 0.01 1 - 241 55 SER HA H 4.87 0.01 1 - 242 56 VAL H H 8.49 0.01 1 - 243 56 VAL HA H 4.97 0.01 1 - 244 56 VAL HB H 1.56 0.01 1 - 245 57 GLU H H 9.30 0.01 1 - 246 57 GLU HA H 5.11 0.01 1 - 247 58 VAL H H 9.30 0.01 1 - 248 58 VAL HA H 4.93 0.01 1 - 249 58 VAL HB H 1.92 0.01 1 - 250 58 VAL HG1 H 1.02 0.01 2 - 251 58 VAL HG2 H 0.91 0.01 2 - 252 59 VAL H H 8.08 0.01 1 - 253 59 VAL HA H 4.66 0.01 1 - 254 59 VAL HB H 1.55 0.01 1 - 255 59 VAL HG1 H 0.93 0.01 2 - 256 59 VAL HG2 H 0.90 0.01 2 - 257 60 ALA H H 9.11 0.01 1 - 258 60 ALA HA H 5.47 0.01 1 - 259 60 ALA HB H 1.20 0.01 1 - 260 61 GLU H H 9.86 0.01 1 - 261 61 GLU HA H 5.81 0.01 1 - 262 61 GLU HB2 H 2.44 0.01 2 - 263 61 GLU HB3 H 2.38 0.01 2 - 264 61 GLU HG2 H 2.73 0.01 2 - 265 61 GLU HG3 H 2.65 0.01 2 - 266 62 GLY H H 8.68 0.01 1 - 267 62 GLY HA2 H 4.42 0.01 2 - 268 62 GLY HA3 H 4.06 0.01 2 - 269 63 TYR H H 8.56 0.01 1 - 270 63 TYR HA H 4.86 0.01 1 - 271 63 TYR HB2 H 2.91 0.01 1 - 272 63 TYR HB3 H 3.52 0.01 1 - 273 63 TYR HD1 H 7.24 0.01 3 - 274 63 TYR HE1 H 6.92 0.01 3 - 275 64 GLU H H 9.06 0.01 1 - 276 64 GLU HA H 3.88 0.01 1 - 277 65 GLU H H 9.27 0.01 1 - 278 65 GLU HA H 4.19 0.01 1 - 279 65 GLU HB2 H 2.21 0.01 2 - 280 65 GLU HB3 H 2.08 0.01 2 - 281 65 GLU HG2 H 2.42 0.01 2 - 282 65 GLU HG3 H 2.33 0.01 2 - 283 66 ALA H H 7.05 0.01 1 - 284 66 ALA HA H 4.26 0.01 1 - 285 66 ALA HB H 1.78 0.01 1 - 286 67 LEU H H 8.53 0.01 1 - 287 67 LEU HA H 3.90 0.01 1 - 288 67 LEU HG H 1.79 0.01 1 - 289 67 LEU HD1 H 1.05 0.01 2 - 290 67 LEU HD2 H 0.83 0.01 2 - 291 68 SER H H 8.34 0.01 1 - 292 68 SER HA H 4.22 0.01 1 - 293 68 SER HB2 H 4.12 0.01 2 - 294 68 SER HB3 H 4.08 0.01 2 - 295 69 LYS H H 7.66 0.01 1 - 296 69 LYS HA H 4.17 0.01 1 - 297 69 LYS HB2 H 2.18 0.01 2 - 298 69 LYS HB3 H 1.91 0.01 2 - 299 70 LEU H H 8.42 0.01 1 - 300 70 LEU HA H 3.78 0.01 1 - 301 70 LEU HB2 H 1.98 0.01 2 - 302 70 LEU HB3 H 1.50 0.01 2 - 303 70 LEU HG H 1.34 0.01 1 - 304 70 LEU HD1 H 0.72 0.01 2 - 305 70 LEU HD2 H 0.67 0.01 2 - 306 71 LEU H H 8.66 0.01 1 - 307 71 LEU HA H 3.89 0.01 1 - 308 71 LEU HB2 H 1.99 0.01 2 - 309 71 LEU HB3 H 1.53 0.01 2 - 310 71 LEU HG H 1.29 0.01 1 - 311 71 LEU HD1 H 0.53 0.01 2 - 312 71 LEU HD2 H 0.30 0.01 2 - 313 72 GLU H H 7.49 0.01 1 - 314 72 GLU HA H 3.97 0.01 1 - 315 72 GLU HB2 H 2.35 0.01 2 - 316 72 GLU HB3 H 2.21 0.01 2 - 317 73 ARG H H 7.41 0.01 1 - 318 73 ARG HA H 4.26 0.01 1 - 319 73 ARG HB2 H 1.96 0.01 2 - 320 73 ARG HB3 H 1.40 0.01 2 - 321 73 ARG HD2 H 2.72 0.01 2 - 322 73 ARG HD3 H 2.50 0.01 2 - 323 74 ILE H H 8.64 0.01 1 - 324 74 ILE HA H 3.76 0.01 1 - 325 74 ILE HB H 2.19 0.01 1 - 326 74 ILE HG12 H 1.86 0.01 2 - 327 74 ILE HG13 H 1.19 0.01 2 - 328 74 ILE HG2 H 1.02 0.01 1 - 329 74 ILE HD1 H 0.72 0.01 1 - 330 75 LYS H H 7.71 0.01 1 - 331 75 LYS HA H 3.98 0.01 1 - 332 75 LYS HB2 H 1.97 0.01 2 - 333 75 LYS HB3 H 1.86 0.01 2 - 334 75 LYS HE2 H 3.08 0.01 2 - 335 75 LYS HE3 H 2.83 0.01 2 - 336 76 GLN H H 7.24 0.01 1 - 337 76 GLN HA H 4.36 0.01 1 - 338 77 GLY H H 8.20 0.01 1 - 339 77 GLY HA2 H 3.67 0.01 2 - 340 77 GLY HA3 H 2.82 0.01 2 - 341 78 PRO HA H 4.17 0.01 1 - 342 79 PRO HA H 4.31 0.01 1 - 343 79 PRO HB2 H 2.46 0.01 2 - 344 79 PRO HB3 H 2.12 0.01 2 - 345 79 PRO HD2 H 3.78 0.01 2 - 346 79 PRO HD3 H 3.73 0.01 2 - 347 80 ALA H H 8.06 0.01 1 - 348 80 ALA HA H 4.40 0.01 1 - 349 80 ALA HB H 1.54 0.01 1 - 350 81 ALA H H 7.68 0.01 1 - 351 81 ALA HA H 4.63 0.01 1 - 352 81 ALA HB H 1.51 0.01 1 - 353 82 GLU H H 8.41 0.01 1 - 354 82 GLU HA H 4.70 0.01 1 - 355 82 GLU HB2 H 2.12 0.01 2 - 356 82 GLU HB3 H 2.06 0.01 2 - 357 82 GLU HG2 H 2.32 0.01 2 - 358 82 GLU HG3 H 2.21 0.01 2 - 359 83 VAL H H 8.98 0.01 1 - 360 83 VAL HA H 3.70 0.01 1 - 361 83 VAL HB H 2.11 0.01 1 - 362 84 GLU H H 9.58 0.01 1 - 363 84 GLU HA H 4.50 0.01 1 - 364 84 GLU HG2 H 2.41 0.01 2 - 365 84 GLU HG3 H 2.26 0.01 2 - 366 85 LYS H H 7.73 0.01 1 - 367 85 LYS HA H 4.70 0.01 1 - 368 85 LYS HB2 H 1.94 0.01 2 - 369 85 LYS HB3 H 1.55 0.01 2 - 370 85 LYS HG2 H 1.41 0.01 2 - 371 85 LYS HG3 H 1.33 0.01 2 - 372 86 VAL H H 8.56 0.01 1 - 373 86 VAL HA H 5.15 0.01 1 - 374 86 VAL HB H 2.16 0.01 1 - 375 86 VAL HG1 H 1.05 0.01 1 - 376 86 VAL HG2 H 0.95 0.01 1 - 377 87 ASP H H 9.29 0.01 1 - 378 87 ASP HA H 5.30 0.01 1 - 379 87 ASP HB2 H 3.00 0.01 1 - 380 87 ASP HB3 H 2.81 0.01 1 - 381 88 TYR H H 8.32 0.01 1 - 382 88 TYR HA H 6.17 0.01 1 - 383 88 TYR HB2 H 2.94 0.01 2 - 384 88 TYR HB3 H 2.85 0.01 2 - 385 88 TYR HD1 H 6.80 0.01 3 - 386 88 TYR HE1 H 7.00 0.01 3 - 387 89 SER H H 9.24 0.01 1 - 388 89 SER HA H 4.65 0.01 1 - 389 90 PHE H H 8.99 0.01 1 - 390 90 PHE HA H 6.06 0.01 1 - 391 90 PHE HB2 H 3.26 0.01 1 - 392 90 PHE HB3 H 3.18 0.01 1 - 393 90 PHE HZ H 7.33 0.01 1 - 394 90 PHE HD1 H 7.50 0.01 3 - 395 90 PHE HE1 H 7.25 0.01 3 - 396 91 SER H H 9.84 0.01 1 - 397 91 SER HA H 4.92 0.01 1 - 398 91 SER HB2 H 4.23 0.01 1 - 399 91 SER HB3 H 3.99 0.01 1 - 400 92 GLU H H 8.51 0.01 1 - 401 92 GLU HA H 4.51 0.01 1 - 402 92 GLU HG2 H 2.54 0.01 2 - 403 92 GLU HG3 H 2.47 0.01 2 - 404 93 TYR H H 8.75 0.01 1 - 405 93 TYR HA H 4.12 0.01 1 - 406 93 TYR HB2 H 2.83 0.01 2 - 407 93 TYR HB3 H 2.60 0.01 2 - 408 93 TYR HD1 H 6.99 0.01 3 - 409 93 TYR HE1 H 6.79 0.01 3 - 410 94 LYS H H 8.96 0.01 1 - 411 94 LYS HA H 4.48 0.01 1 - 412 94 LYS HB2 H 1.78 0.01 2 - 413 94 LYS HB3 H 1.64 0.01 2 - 414 95 GLY H H 7.36 0.01 1 - 415 95 GLY HA2 H 3.66 0.01 2 - 416 95 GLY HA3 H 3.51 0.01 2 - 417 96 GLU H H 7.53 0.01 1 - 418 96 GLU HA H 3.93 0.01 1 - 419 96 GLU HB2 H 1.33 0.01 2 - 420 96 GLU HB3 H 0.93 0.01 2 - 421 96 GLU HG2 H 1.63 0.01 2 - 422 96 GLU HG3 H 1.40 0.01 2 - 423 97 PHE H H 7.98 0.01 1 - 424 97 PHE HA H 5.06 0.01 1 - 425 97 PHE HB2 H 3.66 0.01 1 - 426 97 PHE HB3 H 3.09 0.01 1 - 427 97 PHE HZ H 6.88 0.01 1 - 428 97 PHE HD1 H 7.37 0.01 3 - 429 97 PHE HE1 H 7.30 0.01 3 - 430 98 GLU H H 9.23 0.01 1 - 431 98 GLU HA H 4.71 0.01 1 - 432 98 GLU HG2 H 2.39 0.01 2 - 433 98 GLU HG3 H 2.30 0.01 2 - 434 99 ASP H H 8.30 0.01 1 - 435 99 ASP HA H 4.90 0.01 1 - 436 100 PHE H H 9.22 0.01 1 - 437 100 PHE HA H 5.41 0.01 1 - 438 100 PHE HB2 H 3.30 0.01 2 - 439 100 PHE HB3 H 2.99 0.01 2 - 440 100 PHE HZ H 6.85 0.01 1 - 441 100 PHE HD1 H 6.72 0.01 3 - 442 100 PHE HE1 H 6.89 0.01 3 - 443 101 GLU H H 7.96 0.01 1 - 444 101 GLU HA H 4.79 0.01 1 - 445 101 GLU HB2 H 1.88 0.01 1 - 446 101 GLU HB3 H 1.69 0.01 1 - 447 101 GLU HG2 H 2.47 0.01 2 - 448 101 GLU HG3 H 2.35 0.01 2 - 449 102 THR H H 8.12 0.01 1 - 450 102 THR HA H 5.36 0.01 1 - 451 102 THR HB H 4.23 0.01 1 - 452 102 THR HG2 H 1.16 0.01 1 - 453 103 TYR H H 8.62 0.01 1 - 454 103 TYR HA H 4.83 0.01 1 - 455 103 TYR HB2 H 3.42 0.01 2 - 456 103 TYR HB3 H 2.49 0.01 2 - 457 103 TYR HD1 H 6.88 0.01 3 - 458 103 TYR HE1 H 6.54 0.01 3 - - stop_ - -save_ - - - ######################## - # Coupling constants # - ######################## - -save_J_coupling_list_1 - _Saveframe_category coupling_constants - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $conditions_1 - _Spectrometer_frequency_1H 500 - _Mol_system_component_name "Sulfolobus solfataricus acylphosphatase" - - loop_ - _Coupling_constant_ID - _Coupling_constant_code - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_name - _Coupling_constant_value - _Coupling_constant_value_error - - 4 3JHNHA 2 LYS H 4 LYS HA 8.16 0.35 - 6 3JHNHA 4 TRP H 6 TRP HA 7.08 0.40 - 7 3JHNHA 5 SER H 7 SER HA 7.46 0.31 - 12 3JHNHA 10 PHE H 12 PHE HA 6.90 0.36 - 13 3JHNHA 11 GLU H 13 GLU HA 8.12 0.56 - 16 3JHNHA 14 LYS H 16 LYS HA 9.14 0.20 - 18 3JHNHA 16 MET H 18 MET HA 12.94 0.50 - 22 3JHNHA 20 VAL H 22 VAL HA 9.25 0.26 - 23 3JHNHA 21 TYR H 23 TYR HA 9.94 0.50 - 25 3JHNHA 23 LEU H 25 LEU HA 9.06 0.32 - 27 3JHNHA 25 GLN H 27 GLN HA 12.49 0.73 - 29 3JHNHA 27 VAL H 29 VAL HA 11.41 0.50 - 33 3JHNHA 31 LYS H 33 LYS HA 4.86 0.15 - 34 3JHNHA 32 PHE H 34 PHE HA 5.69 0.26 - 35 3JHNHA 33 VAL H 35 VAL HA 5.84 0.33 - 37 3JHNHA 35 ILE H 37 ILE HA 4.75 0.09 - 38 3JHNHA 36 HIS H 38 HIS HA 6.34 0.16 - 39 3JHNHA 37 ALA H 39 ALA HA 4.90 0.30 - 40 3JHNHA 38 ILE H 40 ILE HA 4.99 0.16 - 41 3JHNHA 39 ARG H 41 ARG HA 4.65 0.13 - 42 3JHNHA 40 LEU H 42 LEU HA 7.56 0.20 - 44 3JHNHA 42 ILE H 44 ILE HA 8.05 0.29 - 45 3JHNHA 43 LYS H 45 LYS HA 9.03 0.62 - 47 3JHNHA 45 TYR H 47 TYR HA 5.43 0.22 - 49 3JHNHA 47 LYS H 49 LYS HA 11.44 0.50 - 50 3JHNHA 48 ASN H 50 ASN HA 8.51 0.25 - 51 3JHNHA 49 LEU H 51 LEU HA 9.20 0.29 - 55 3JHNHA 53 SER H 55 SER HA 8.29 0.15 - 56 3JHNHA 54 VAL H 56 VAL HA 9.38 0.34 - 57 3JHNHA 55 GLU H 57 GLU HA 11.44 0.50 - 58 3JHNHA 56 VAL H 58 VAL HA 9.16 0.39 - 63 3JHNHA 61 TYR H 63 TYR HA 6.06 0.28 - 64 3JHNHA 62 GLU H 64 GLU HA 3.47 1.00 - 65 3JHNHA 63 GLU H 65 GLU HA 4.52 0.13 - 66 3JHNHA 64 ALA H 66 ALA HA 8.32 0.44 - 67 3JHNHA 65 LEU H 67 LEU HA 5.69 0.38 - 68 3JHNHA 66 SER H 68 SER HA 5.26 0.17 - 69 3JHNHA 67 LYS H 69 LYS HA 6.71 0.17 - 70 3JHNHA 68 LEU H 70 LEU HA 4.98 0.22 - 71 3JHNHA 69 LEU H 71 LEU HA 4.12 0.32 - 72 3JHNHA 70 GLU H 72 GLU HA 4.83 0.16 - 73 3JHNHA 71 ARG H 73 ARG HA 6.86 0.17 - 74 3JHNHA 72 ILE H 74 ILE HA 5.41 0.17 - 75 3JHNHA 73 LYS H 75 LYS HA 4.90 0.15 - 76 3JHNHA 74 GLN H 76 GLN HA 8.49 0.37 - 80 3JHNHA 78 ALA H 80 ALA HA 6.80 0.18 - 81 3JHNHA 79 ALA H 81 ALA HA 7.81 0.52 - 83 3JHNHA 81 VAL H 83 VAL HA 7.45 0.19 - 84 3JHNHA 82 GLU H 84 GLU HA 4.78 0.21 - 91 3JHNHA 89 SER H 91 SER HA 7.23 0.08 - 92 3JHNHA 90 GLU H 92 GLU HA 4.87 0.17 - 93 3JHNHA 91 TYR H 93 TYR HA 6.20 0.53 - 94 3JHNHA 92 LYS H 94 LYS HA 11.23 0.39 - 96 3JHNHA 94 GLU H 96 GLU HA 10.44 0.33 - 97 3JHNHA 95 PHE H 97 PHE HA 9.15 0.35 - 99 3JHNHA 97 ASP H 99 ASP HA 6.77 0.16 - 100 3JHNHA 98 PHE H 100 PHE HA 12.24 0.50 - 101 3JHNHA 99 GLU H 101 GLU HA 10.00 0.50 - 102 3JHNHA 100 THR H 102 THR HA 10.94 0.02 - 103 3JHNHA 101 TYR H 103 TYR HA 9.28 0.50 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr6524.str.corr b/train_model/shifts/bmr6524.str.corr deleted file mode 100644 index 3d62921..0000000 --- a/train_model/shifts/bmr6524.str.corr +++ /dev/null @@ -1,1273 +0,0 @@ -data_6524 - -#Corrected using PDB structure: 1B68A -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A 0.44 0.51 N/A -0.76 -0.08 -# -#bmr6524.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr6524.str file): -#HA CA CB CO N HN -#N/A +0.47 +0.47 N/A -0.76 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A +/-0.16 +/-0.11 N/A +/-0.28 +/-0.05 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A 0.951 0.997 N/A 0.821 0.539 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A 0.936 0.631 N/A 1.634 0.271 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -ApoE N-terminal domain -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Xu Chao ? . - 2 Sivashanmugam Arun ? . - 3 Hoyt David ? . - 4 Wang Jianjun ? . - - stop_ - - _BMRB_accession_number 6524 - _BMRB_flat_file_name bmr6524.str - _Entry_type new - _Submission_date 2005-02-24 - _Accession_date 2005-02-24 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details "Chemical shift assignment of the apoE N-terminal domain" - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - "13C chemical shifts" 348 - "1H chemical shifts" 175 - "15N chemical shifts" 175 - - stop_ - - _Special_processing_instructions "NMR studies" - - loop_ - _Related_BMRB_accession_number - _Relationship - - 5982 "ApoE C-terminal domain chemical shift assignment" - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_citation - _Saveframe_category entry_citation - - _Citation_title -; -A complete backbone assignment of the apolipoprotein E LDL receptor binding -domain -; - _Citation_status published - _Citation_type journal - _PubMed_ID ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Xu Chao ? . - 2 Sivashanmugam Arun ? . - 3 Hoyt David ? . - 4 Wang Jianjun ? . - - stop_ - - _Journal_abbreviation "J. Biomol. NMR" - _Journal_volume 32 - _Journal_issue 2 - _Page_first 177 - _Page_last 177 - _Year 2005 - - loop_ - _Keyword - - "Apolipoprotein E" - "LDL Receptor" - NMR - "Chemical Shift" - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name "apoE N-terminal domain" - _Abbreviation_common "apoE N-terminal domain" - - loop_ - _Mol_system_component_name - _Mol_label - - "apoE N-terminal domain" $apoEN - - stop_ - - _System_molecular_weight 21323 - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state "all free" - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_apoEN - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "human apolipoprotein E N-terminal domain" - _Molecular_mass 21323 - _Mol_thiol_state "all free" - - loop_ - _Biological_function - - "LDL receptor binding, lipoprotein binding, amyloid peptide binding" - - stop_ - - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 183 - _Mol_residue_sequence -; -KVEQAVETEPEPELRQQTEW -QSGQRWELALGRFWDYLRWV -QTLSEQVQEELLSSQVTQEL -RALMDETMKELKAYKSELEE -QLTPVAEETRARLSKELQAA -QARLGADMEDVCGRLVQYRG -EVQAMLGQSTEELRVRLASH -LRKLRKRLLRDADDLQKRLA -VYQAGAREGAERGLSAIRER -LGP -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 LYS 2 VAL 3 GLU 4 GLN 5 ALA - 6 VAL 7 GLU 8 THR 9 GLU 10 PRO - 11 GLU 12 PRO 13 GLU 14 LEU 15 ARG - 16 GLN 17 GLN 18 THR 19 GLU 20 TRP - 21 GLN 22 SER 23 GLY 24 GLN 25 ARG - 26 TRP 27 GLU 28 LEU 29 ALA 30 LEU - 31 GLY 32 ARG 33 PHE 34 TRP 35 ASP - 36 TYR 37 LEU 38 ARG 39 TRP 40 VAL - 41 GLN 42 THR 43 LEU 44 SER 45 GLU - 46 GLN 47 VAL 48 GLN 49 GLU 50 GLU - 51 LEU 52 LEU 53 SER 54 SER 55 GLN - 56 VAL 57 THR 58 GLN 59 GLU 60 LEU - 61 ARG 62 ALA 63 LEU 64 MET 65 ASP - 66 GLU 67 THR 68 MET 69 LYS 70 GLU - 71 LEU 72 LYS 73 ALA 74 TYR 75 LYS - 76 SER 77 GLU 78 LEU 79 GLU 80 GLU - 81 GLN 82 LEU 83 THR 84 PRO 85 VAL - 86 ALA 87 GLU 88 GLU 89 THR 90 ARG - 91 ALA 92 ARG 93 LEU 94 SER 95 LYS - 96 GLU 97 LEU 98 GLN 99 ALA 100 ALA - 101 GLN 102 ALA 103 ARG 104 LEU 105 GLY - 106 ALA 107 ASP 108 MET 109 GLU 110 ASP - 111 VAL 112 CYS 113 GLY 114 ARG 115 LEU - 116 VAL 117 GLN 118 TYR 119 ARG 120 GLY - 121 GLU 122 VAL 123 GLN 124 ALA 125 MET - 126 LEU 127 GLY 128 GLN 129 SER 130 THR - 131 GLU 132 GLU 133 LEU 134 ARG 135 VAL - 136 ARG 137 LEU 138 ALA 139 SER 140 HIS - 141 LEU 142 ARG 143 LYS 144 LEU 145 ARG - 146 LYS 147 ARG 148 LEU 149 LEU 150 ARG - 151 ASP 152 ALA 153 ASP 154 ASP 155 LEU - 156 GLN 157 LYS 158 ARG 159 LEU 160 ALA - 161 VAL 162 TYR 163 GLN 164 ALA 165 GLY - 166 ALA 167 ARG 168 GLU 169 GLY 170 ALA - 171 GLU 172 ARG 173 GLY 174 LEU 175 SER - 176 ALA 177 ILE 178 ARG 179 GLU 180 ARG - 181 LEU 182 GLY 183 PRO - - stop_ - - _Sequence_homology_query_date 2005-09-22 - _Sequence_homology_query_revised_last_date 2005-09-08 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1BZ4 "A Chain A, Apolipoprotein E3 (Apo-E3),Truncation Mutant 165" 127.08 144 100 100 2e-74 - PDB 1LPE "Apolipoprotein-E3 (LDL Receptor BindingDomain)" 127.08 144 100 100 2e-74 - PDB 1LE2 "Apolipoprotein-E2 (LDL Receptor BindingDomain) (Mutant With Arg 158 Replaced By Cys) (R158C)" 127.08 144 99 99 2e-73 - PDB 1LE4 "Apolipoprotein-E4 (LDL Receptor BindingDomain) (Mutant With Cys 112 Replaced By Arg) (C112R)" 127.08 144 99 99 5e-73 - PDB 1OR3 "A Chain A, Apolipoprotein E3 (Apoe3), TrigonalTruncation Mutant 165" 110.91 165 100 100 3e-87 - PDB 1GS9 "A Chain A, Apolipoprotein E4, 22k Domain" 110.91 165 99 99 7e-86 - PDB 1OR2 "A Chain A, Apolipoprotein E3 (Apoe3) TruncationMutant 165" 110.91 165 98 98 2e-84 - PDB 1NFN "Apolipoprotein E3 (Apoe3)" 95.81 191 100 100 2e-97 - PDB 1B68 "A Chain A, Apolipoprotein E4 (Apoe4), 22kFragment" 95.81 191 99 99 4e-96 - PDB 1EA8 "A Chain A, Apolipoprotein E3 22kd FragmentLys146glu Mutant" 95.81 191 99 100 5e-97 - PDB 1H7I "A Chain A, Apolipoprotein E3 22kd FragmentLys146gln Mutant" 95.81 191 99 100 5e-97 - PDB 1NFO "Apolipoprotein E2 (Apoe2, D154a Mutation)" 95.81 191 99 99 1e-95 - EMBL CAA25017.1 "unnamed protein product [Homo sapiens]" 103.98 176 100 100 7e-69 - GenBank AAB59546.1 "preapolipoprotein E [Homo sapiens]" 57.73 317 100 100 2e-97 - GenBank AAD02505.1 "apolipoprotein E [Homo sapiens]" 57.73 317 100 100 2e-97 - GenBank AAG27089.1 "apolipoprotein-E [Homo sapiens]" 57.73 317 100 100 2e-97 - GenBank AAH03557.1 "Apolipoprotein E precursor [Homosapiens]" 57.73 317 100 100 2e-97 - GenBank AAH72022.1 "Unknown (protein for MGC:88735) [Homosapiens]" 57.73 317 100 100 2e-97 - PRF 1506383A "apolipoprotein E mutant E3K" 57.73 317 99 100 5e-97 - REF NP_000032.1 "apolipoprotein E precursor [Homosapiens]" 57.73 317 100 100 2e-97 - SWISS-PROT P02649 "APOE_HUMAN Apolipoprotein E precursor (Apo-E)" 57.73 317 100 100 2e-97 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $apoEN human 9606 Eukaryota Metazoa Homo sapiens - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $apoEN "recombinant technology" Bacteria ? ? ? ? - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $apoEN 1 mM "[U-13C; U-15N; U-70% 2H]" - "Sodium Phosphate" 100 mM . - NaN3 1 mM . - DSS 0.05 mM . - EDTA 10 mM . - d-DTT 90 mM . - - stop_ - -save_ - - -save_sample_2 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $apoEN 1 mM "[U-13C; U-15N; U-35% 2H]" - "Sodium Phosphate" 100 mM . - NaN3 1 mM . - DSS 0.06 mM . - EDTA 10 mM . - d-DTT 80 mM . - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_NMRPipe - _Saveframe_category software - - _Name NMRPipe - -save_ - - -save_PIPP - _Saveframe_category software - - _Name PIPP - -save_ - - -save_NMRVIEW - _Saveframe_category software - - _Name NMRVIEW - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_500_MHz - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model INOVA - _Field_strength 500 - _Details "Varian INOVA 500 MHz" - -save_ - - -save_800_MHz - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model INOVA - _Field_strength 800 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_experiment_list - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -HN(CO)CA -HNCA -HN(COCA)CB -HNCACB -3D 15N-edited NOESY -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_conditions_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 303 0.1 K - pH 6.8 ? pH - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_referencing - _Saveframe_category chemical_shift_reference - - _Details "DSS for proton chemical shift reference" - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 "methyl protons" ppm 0.0 internal direct ? ? ? 1.0 - DSS C 13 "methyl protons" ppm 0.0 . indirect ? ? ? 0.251449530 - DSS N 15 "methyl protons" ppm 0.0 . indirect ? ? ? 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique (geminal atoms and geminal methyl # -# groups with identical chemical shifts # -# are assumed to be assigned to # -# stereospecific atoms) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. Tyr HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons or Trp HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chem_shift_list_1_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - $sample_2 - - stop_ - - _Sample_conditions_label $conditions_1 - _Chem_shift_reference_set_label $chemical_shift_referencing - _Mol_system_component_name "apoE N-terminal domain" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 2 VAL CA C 62.50 0.5 1 - 2 2 VAL CB C 32.58 0.5 1 - 3 3 GLU H H 8.57 0.06 1 - 4 3 GLU CA C 56.46 0.5 1 - 5 3 GLU CB C 30.29 0.5 1 - 6 3 GLU N N 124.69 0.6 1 - 7 4 GLN H H 8.37 0.06 1 - 8 4 GLN CA C 55.73 0.5 1 - 9 4 GLN CB C 29.73 0.5 1 - 10 4 GLN N N 120.93 0.6 1 - 11 5 ALA H H 8.38 0.06 1 - 12 5 ALA CA C 52.58 0.5 1 - 13 5 ALA CB C 19.31 0.5 1 - 14 5 ALA N N 125.18 0.6 1 - 15 6 VAL H H 8.10 0.06 1 - 16 6 VAL CA C 62.19 0.5 1 - 17 6 VAL CB C 32.92 0.5 1 - 18 6 VAL N N 118.41 0.6 1 - 19 7 GLU H H 8.49 0.06 1 - 20 7 GLU CA C 56.59 0.5 1 - 21 7 GLU CB C 30.34 0.5 1 - 22 7 GLU N N 123.73 0.6 1 - 23 8 THR H H 8.13 0.06 1 - 24 8 THR CA C 61.76 0.5 1 - 25 8 THR CB C 70.07 0.5 1 - 26 8 THR N N 114.70 0.6 1 - 27 9 GLU H H 8.39 0.06 1 - 28 9 GLU CA C 54.41 0.5 1 - 29 9 GLU CB C 29.95 0.5 1 - 31 10 PRO CA C 63.00 0.5 1 - 32 10 PRO CB C 32.11 0.5 1 - 33 11 GLU H H 8.47 0.06 1 - 34 11 GLU CA C 54.61 0.5 1 - 35 11 GLU CB C 29.73 0.5 1 - 37 12 PRO CA C 63.59 0.5 1 - 38 12 PRO CB C 32.01 0.5 1 - 39 13 GLU H H 8.53 0.06 1 - 40 13 GLU CA C 56.82 0.5 1 - 41 13 GLU CB C 30.27 0.5 1 - 42 13 GLU N N 119.42 0.6 1 - 43 14 LEU H H 8.06 0.06 1 - 44 14 LEU CA C 55.42 0.5 1 - 45 14 LEU CB C 41.88 0.5 1 - 46 14 LEU N N 122.03 0.6 1 - 47 15 ARG H H 8.21 0.06 1 - 48 15 ARG CA C 56.49 0.5 1 - 49 15 ARG CB C 30.51 0.5 1 - 50 15 ARG N N 120.90 0.6 1 - 51 16 GLN H H 8.35 0.06 1 - 52 16 GLN CA C 57.10 0.5 1 - 53 16 GLN CB C 30.54 0.5 1 - 54 16 GLN N N 121.47 0.6 1 - 55 17 GLN H H 8.29 0.06 1 - 56 17 GLN CA C 56.29 0.5 1 - 57 17 GLN CB C 29.19 0.5 1 - 58 17 GLN N N 120.07 0.6 1 - 59 18 THR H H 8.05 0.06 1 - 60 18 THR CA C 62.44 0.5 1 - 61 18 THR CB C 69.65 0.5 1 - 62 18 THR N N 113.68 0.6 1 - 63 19 GLU H H 8.34 0.06 1 - 64 19 GLU CA C 57.07 0.5 1 - 65 19 GLU CB C 29.69 0.5 1 - 66 19 GLU N N 121.48 0.6 1 - 67 20 TRP H H 7.94 0.06 1 - 68 20 TRP CA C 57.31 0.5 1 - 69 20 TRP CB C 29.55 0.5 1 - 70 20 TRP N N 120.16 0.6 1 - 71 21 GLN H H 7.99 0.06 1 - 72 21 GLN CA C 56.30 0.5 1 - 73 21 GLN CB C 29.19 0.5 1 - 74 21 GLN N N 119.41 0.6 1 - 75 22 SER H H 8.42 0.06 1 - 76 22 SER CA C 58.66 0.5 1 - 78 22 SER N N 115.70 0.6 1 - 79 23 GLY H H 8.12 0.06 1 - 80 23 GLY CA C 45.27 0.5 1 - 81 23 GLY N N 109.44 0.6 1 - 82 24 GLN H H 8.10 0.06 1 - 83 24 GLN CA C 55.09 0.5 1 - 84 24 GLN CB C 28.91 0.5 1 - 85 24 GLN N N 117.33 0.6 1 - 86 25 ARG H H 8.54 0.06 1 - 87 25 ARG CA C 60.73 0.5 1 - 88 25 ARG CB C 29.98 0.5 1 - 89 25 ARG N N 120.42 0.6 1 - 90 26 TRP H H 9.29 0.06 1 - 91 26 TRP CA C 59.91 0.5 1 - 92 26 TRP CB C 26.86 0.5 1 - 93 26 TRP N N 118.47 0.6 1 - 94 27 GLU H H 6.03 0.06 1 - 95 27 GLU CA C 58.59 0.5 1 - 96 27 GLU CB C 28.69 0.5 1 - 97 27 GLU N N 121.46 0.6 1 - 98 28 LEU H H 7.61 0.06 1 - 99 28 LEU CA C 57.49 0.5 1 - 100 28 LEU CB C 41.05 0.5 1 - 101 28 LEU N N 119.76 0.6 1 - 102 29 ALA H H 7.65 0.06 1 - 103 29 ALA CA C 55.79 0.5 1 - 104 29 ALA CB C 17.58 0.5 1 - 105 29 ALA N N 122.42 0.6 1 - 106 30 LEU H H 8.32 0.06 1 - 107 30 LEU CA C 57.71 0.5 1 - 109 30 LEU N N 120.97 0.6 1 - 110 31 GLY H H 8.43 0.06 1 - 111 31 GLY CA C 47.33 0.5 1 - 112 31 GLY N N 106.19 0.6 1 - 113 32 ARG H H 7.87 0.06 1 - 114 32 ARG CA C 60.09 0.5 1 - 115 32 ARG CB C 30.58 0.5 1 - 116 32 ARG N N 120.93 0.6 1 - 117 33 PHE H H 8.17 0.06 1 - 118 33 PHE CA C 62.45 0.5 1 - 119 33 PHE CB C 39.02 0.5 1 - 120 33 PHE N N 122.01 0.6 1 - 121 34 TRP H H 9.54 0.06 1 - 122 34 TRP CA C 60.56 0.5 1 - 123 34 TRP CB C 30.03 0.5 1 - 124 34 TRP N N 119.11 0.6 1 - 125 35 ASP H H 9.04 0.06 1 - 126 35 ASP CA C 57.71 0.5 1 - 127 35 ASP CB C 40.63 0.5 1 - 128 35 ASP N N 119.75 0.6 1 - 129 36 TYR H H 8.14 0.06 1 - 130 36 TYR CA C 61.80 0.5 1 - 131 36 TYR CB C 38.73 0.5 1 - 132 36 TYR N N 123.14 0.6 1 - 133 37 LEU H H 8.37 0.06 1 - 134 37 LEU CA C 54.60 0.5 1 - 135 37 LEU CB C 41.27 0.5 1 - 136 37 LEU N N 118.25 0.6 1 - 137 38 ARG H H 8.05 0.06 1 - 138 38 ARG CA C 59.46 0.5 1 - 139 38 ARG CB C 32.87 0.5 1 - 140 38 ARG N N 118.85 0.6 1 - 141 39 TRP H H 7.46 0.06 1 - 142 39 TRP CA C 61.29 0.5 1 - 143 39 TRP CB C 30.59 0.5 1 - 144 39 TRP N N 120.04 0.6 1 - 145 40 VAL H H 8.38 0.06 1 - 146 40 VAL CA C 65.63 0.5 1 - 149 41 GLN CA C 55.13 0.5 1 - 150 42 THR H H 7.52 0.06 1 - 151 42 THR CA C 59.30 0.5 1 - 152 42 THR CB C 70.22 0.5 1 - 153 42 THR N N 114.74 0.6 1 - 154 43 LEU H H 8.13 0.06 1 - 155 43 LEU CA C 56.86 0.5 1 - 156 43 LEU CB C 42.02 0.5 1 - 157 43 LEU N N 122.04 0.6 1 - 158 44 SER H H 8.21 0.06 1 - 159 44 SER CA C 58.53 0.5 1 - 160 44 SER CB C 64.17 0.5 1 - 161 44 SER N N 115.20 0.6 1 - 162 45 GLU H H 8.24 0.06 1 - 163 45 GLU CA C 56.09 0.5 1 - 164 45 GLU CB C 30.76 0.5 1 - 165 45 GLU N N 123.57 0.6 1 - 166 46 GLN H H 8.13 0.06 1 - 167 46 GLN CA C 57.73 0.5 1 - 168 46 GLN CB C 30.00 0.5 1 - 169 46 GLN N N 118.84 0.6 1 - 170 47 VAL H H 8.18 0.06 1 - 171 47 VAL CA C 62.60 0.5 1 - 172 47 VAL CB C 32.67 0.5 1 - 173 47 VAL N N 120.46 0.6 1 - 174 48 GLN H H 8.38 0.06 1 - 175 48 GLN CA C 57.42 0.5 1 - 176 48 GLN CB C 29.36 0.5 1 - 177 48 GLN N N 120.43 0.6 1 - 178 49 GLU H H 8.05 0.06 1 - 179 49 GLU CA C 57.25 0.5 1 - 180 49 GLU CB C 29.72 0.5 1 - 181 49 GLU N N 118.84 0.6 1 - 182 50 GLU H H 8.26 0.06 1 - 183 50 GLU CA C 56.80 0.5 1 - 184 50 GLU CB C 30.41 0.5 1 - 185 50 GLU N N 120.48 0.6 1 - 186 51 LEU H H 8.33 0.06 1 - 187 51 LEU CA C 56.66 0.5 1 - 189 51 LEU N N 120.44 0.6 1 - 190 52 LEU H H 7.72 0.06 1 - 191 52 LEU CA C 56.33 0.5 1 - 192 52 LEU N N 117.82 0.6 1 - 193 53 SER H H 7.98 0.06 1 - 194 53 SER CA C 58.22 0.5 1 - 195 53 SER CB C 64.41 0.5 1 - 196 53 SER N N 114.15 0.6 1 - 197 54 SER H H 8.27 0.06 1 - 198 54 SER CA C 58.74 0.5 1 - 199 54 SER CB C 64.10 0.5 1 - 200 54 SER N N 115.17 0.6 1 - 201 55 GLN H H 8.42 0.06 1 - 202 55 GLN CA C 59.66 0.5 1 - 203 55 GLN CB C 28.64 0.5 1 - 204 55 GLN N N 121.93 0.6 1 - 205 56 VAL H H 7.71 0.06 1 - 206 56 VAL CA C 65.40 0.5 1 - 207 56 VAL CB C 32.23 0.5 1 - 208 56 VAL N N 116.33 0.6 1 - 209 57 THR H H 7.69 0.06 1 - 210 57 THR CA C 65.71 0.5 1 - 211 57 THR CB C 67.70 0.5 1 - 212 57 THR N N 107.96 0.6 1 - 213 58 GLN H H 8.03 0.06 1 - 214 58 GLN CA C 59.48 0.5 1 - 215 58 GLN CB C 28.76 0.5 1 - 216 58 GLN N N 121.25 0.6 1 - 217 59 GLU H H 8.32 0.06 1 - 218 59 GLU CA C 56.20 0.5 1 - 219 59 GLU CB C 30.32 0.5 1 - 220 59 GLU N N 120.40 0.6 1 - 221 60 LEU H H 8.21 0.06 1 - 222 60 LEU CA C 58.28 0.5 1 - 223 60 LEU CB C 42.07 0.5 1 - 224 60 LEU N N 120.87 0.6 1 - 225 61 ARG H H 8.23 0.06 1 - 226 61 ARG CA C 60.03 0.5 1 - 227 61 ARG CB C 29.37 0.5 1 - 228 61 ARG N N 117.85 0.6 1 - 229 62 ALA H H 7.88 0.06 1 - 230 62 ALA CA C 53.09 0.5 1 - 231 62 ALA CB C 17.88 0.5 1 - 232 62 ALA N N 120.93 0.6 1 - 233 63 LEU H H 8.28 0.06 1 - 234 63 LEU CA C 57.81 0.5 1 - 235 63 LEU CB C 43.00 0.5 1 - 236 63 LEU N N 118.72 0.6 1 - 237 64 MET H H 8.96 0.06 1 - 238 64 MET CA C 59.35 0.5 1 - 239 64 MET CB C 32.65 0.5 1 - 240 64 MET N N 124.92 0.6 1 - 241 65 ASP H H 8.87 0.06 1 - 242 65 ASP CA C 57.73 0.5 1 - 243 65 ASP CB C 40.07 0.5 1 - 244 65 ASP N N 120.49 0.6 1 - 245 66 GLU H H 8.24 0.06 1 - 248 66 GLU N N 119.50 0.6 1 - 249 67 THR H H 7.87 0.06 1 - 250 67 THR N N 115.31 0.6 1 - 251 68 MET H H 8.28 0.06 1 - 252 68 MET CA C 56.96 0.5 1 - 253 68 MET CB C 30.73 0.5 1 - 254 68 MET N N 116.70 0.6 1 - 255 69 LYS H H 8.52 0.06 1 - 256 69 LYS CA C 60.05 0.5 1 - 257 69 LYS CB C 32.32 0.5 1 - 258 69 LYS N N 121.42 0.6 1 - 259 70 GLU H H 8.44 0.06 1 - 260 70 GLU CA C 58.03 0.5 1 - 261 70 GLU CB C 28.66 0.5 1 - 262 70 GLU N N 117.82 0.6 1 - 263 71 LEU H H 8.74 0.06 1 - 264 71 LEU CA C 58.46 0.5 1 - 265 71 LEU CB C 41.51 0.5 1 - 266 71 LEU N N 124.14 0.6 1 - 267 72 LYS H H 8.11 0.06 1 - 268 72 LYS CA C 59.95 0.5 1 - 269 72 LYS CB C 32.15 0.5 1 - 270 72 LYS N N 118.35 0.6 1 - 271 73 ALA H H 7.84 0.06 1 - 272 73 ALA CA C 55.11 0.5 1 - 273 73 ALA CB C 18.15 0.5 1 - 274 73 ALA N N 120.51 0.6 1 - 275 74 TYR H H 8.29 0.06 1 - 276 74 TYR CA C 59.58 0.5 1 - 277 74 TYR CB C 38.93 0.5 1 - 278 74 TYR N N 119.95 0.6 1 - 279 75 LYS H H 8.47 0.06 1 - 280 75 LYS CA C 60.26 0.5 1 - 281 75 LYS CB C 31.96 0.5 1 - 282 75 LYS N N 117.49 0.6 1 - 283 76 SER H H 7.78 0.06 1 - 284 76 SER CA C 62.12 0.5 1 - 285 76 SER CB C 63.17 0.5 1 - 286 76 SER N N 111.94 0.6 1 - 287 77 GLU H H 7.83 0.06 1 - 288 77 GLU CA C 59.41 0.5 1 - 289 77 GLU CB C 29.40 0.5 1 - 290 77 GLU N N 122.03 0.6 1 - 291 78 LEU H H 8.10 0.06 1 - 292 78 LEU CA C 57.50 0.5 1 - 293 78 LEU CB C 41.62 0.5 1 - 294 78 LEU N N 118.39 0.6 1 - 295 79 GLU H H 8.13 0.06 1 - 296 79 GLU CA C 59.04 0.5 1 - 297 79 GLU CB C 29.44 0.5 1 - 298 79 GLU N N 116.77 0.6 1 - 299 80 GLU H H 7.62 0.06 1 - 300 80 GLU CA C 58.17 0.5 1 - 301 80 GLU CB C 29.73 0.5 1 - 302 80 GLU N N 116.82 0.6 1 - 303 81 GLN H H 7.56 0.06 1 - 304 81 GLN CA C 55.85 0.5 1 - 305 81 GLN CB C 29.31 0.5 1 - 306 81 GLN N N 115.34 0.6 1 - 307 82 LEU H H 7.58 0.06 1 - 308 82 LEU CA C 55.21 0.5 1 - 309 82 LEU CB C 42.03 0.5 1 - 310 82 LEU N N 119.56 0.6 1 - 311 83 THR H H 7.94 0.06 1 - 312 83 THR CA C 62.16 0.5 1 - 313 83 THR CB C 69.11 0.5 1 - 315 84 PRO CA C 64.27 0.5 1 - 316 84 PRO CB C 31.44 0.5 1 - 317 85 VAL H H 7.74 0.06 1 - 318 85 VAL CA C 61.56 0.5 1 - 319 85 VAL CB C 33.51 0.5 1 - 320 85 VAL N N 117.85 0.6 1 - 321 86 ALA H H 8.30 0.06 1 - 322 86 ALA CA C 52.84 0.5 1 - 323 86 ALA CB C 18.91 0.5 1 - 324 86 ALA N N 125.17 0.6 1 - 325 87 GLU H H 8.75 0.06 1 - 326 87 GLU CA C 59.68 0.5 1 - 327 87 GLU CB C 29.53 0.5 1 - 328 87 GLU N N 122.43 0.6 1 - 329 88 GLU H H 9.16 0.06 1 - 330 88 GLU CA C 59.62 0.5 1 - 331 88 GLU CB C 29.09 0.5 1 - 332 88 GLU N N 117.36 0.6 1 - 333 89 THR H H 7.39 0.06 1 - 334 89 THR CA C 65.80 0.5 1 - 335 89 THR CB C 68.58 0.5 1 - 336 89 THR N N 115.75 0.6 1 - 337 90 ARG H H 8.19 0.06 1 - 338 90 ARG CA C 59.69 0.5 1 - 339 90 ARG CB C 29.75 0.5 1 - 340 90 ARG N N 121.02 0.6 1 - 341 91 ALA H H 8.43 0.06 1 - 342 91 ALA CA C 55.30 0.5 1 - 343 91 ALA CB C 18.17 0.5 1 - 344 91 ALA N N 120.43 0.6 1 - 345 92 ARG H H 7.65 0.06 1 - 346 92 ARG CA C 59.44 0.5 1 - 347 92 ARG CB C 29.75 0.5 1 - 348 92 ARG N N 118.62 0.6 1 - 349 93 LEU H H 8.33 0.06 1 - 350 93 LEU CA C 57.91 0.5 1 - 351 93 LEU CB C 41.44 0.5 1 - 352 93 LEU N N 117.91 0.6 1 - 353 94 SER H H 8.45 0.06 1 - 354 94 SER CA C 61.71 0.5 1 - 355 94 SER CB C 63.00 0.5 1 - 356 94 SER N N 113.41 0.6 1 - 357 95 LYS H H 7.93 0.06 1 - 358 95 LYS CA C 59.79 0.5 1 - 359 95 LYS CB C 32.16 0.5 1 - 360 95 LYS N N 121.48 0.6 1 - 361 96 GLU H H 8.31 0.06 1 - 362 96 GLU CA C 59.14 0.5 1 - 363 96 GLU CB C 29.57 0.5 1 - 364 96 GLU N N 118.50 0.6 1 - 365 97 LEU H H 8.24 0.06 1 - 366 97 LEU CA C 58.10 0.5 1 - 367 97 LEU CB C 41.32 0.5 1 - 368 97 LEU N N 120.94 0.6 1 - 369 98 GLN H H 8.32 0.06 1 - 370 98 GLN CA C 59.12 0.5 1 - 371 98 GLN CB C 28.07 0.5 1 - 372 98 GLN N N 118.84 0.6 1 - 373 99 ALA H H 7.88 0.06 1 - 374 99 ALA CA C 55.04 0.5 1 - 375 99 ALA CB C 17.95 0.5 1 - 376 99 ALA N N 120.50 0.6 1 - 377 100 ALA H H 7.80 0.06 1 - 378 100 ALA CA C 54.95 0.5 1 - 379 100 ALA CB C 18.46 0.5 1 - 380 100 ALA N N 120.48 0.6 1 - 381 101 GLN H H 8.58 0.06 1 - 382 101 GLN CA C 59.59 0.5 1 - 383 101 GLN CB C 28.44 0.5 1 - 384 101 GLN N N 120.20 0.6 1 - 385 102 ALA H H 8.17 0.06 1 - 386 102 ALA CA C 54.77 0.5 1 - 387 102 ALA CB C 17.81 0.5 1 - 388 102 ALA N N 120.39 0.6 1 - 389 103 ARG H H 7.89 0.06 1 - 390 103 ARG CA C 59.56 0.5 1 - 391 103 ARG CB C 30.45 0.5 1 - 392 103 ARG N N 118.62 0.6 1 - 393 104 LEU H H 7.32 0.06 1 - 394 104 LEU CA C 58.18 0.5 1 - 396 104 LEU N N 117.89 0.6 1 - 397 105 GLY H H 8.31 0.06 1 - 398 105 GLY CA C 47.84 0.5 1 - 399 105 GLY N N 103.67 0.6 1 - 400 106 ALA H H 8.21 0.06 1 - 401 106 ALA CA C 54.99 0.5 1 - 402 106 ALA CB C 18.07 0.5 1 - 403 106 ALA N N 123.12 0.6 1 - 404 107 ASP H H 8.29 0.06 1 - 405 107 ASP CA C 56.93 0.5 1 - 406 107 ASP CB C 38.74 0.5 1 - 407 107 ASP N N 117.81 0.6 1 - 408 108 MET H H 8.11 0.06 1 - 409 108 MET CA C 60.95 0.5 1 - 410 108 MET CB C 33.48 0.5 1 - 411 108 MET N N 117.76 0.6 1 - 412 109 GLU H H 8.63 0.06 1 - 413 109 GLU CA C 59.79 0.5 1 - 414 109 GLU CB C 29.34 0.5 1 - 415 109 GLU N N 120.96 0.6 1 - 416 110 ASP H H 8.56 0.06 1 - 417 110 ASP CA C 57.21 0.5 1 - 418 110 ASP CB C 40.58 0.5 1 - 419 110 ASP N N 120.15 0.6 1 - 420 111 VAL H H 7.76 0.06 1 - 421 111 VAL CA C 67.26 0.5 1 - 422 111 VAL CB C 31.57 0.5 1 - 423 111 VAL N N 118.34 0.6 1 - 424 112 CYS H H 7.79 0.06 1 - 425 112 CYS CA C 64.80 0.5 1 - 427 112 CYS N N 116.00 0.6 1 - 428 113 GLY H H 9.19 0.06 1 - 429 113 GLY CA C 47.18 0.5 1 - 430 113 GLY N N 105.73 0.6 1 - 431 114 ARG H H 8.41 0.06 1 - 432 114 ARG CA C 57.01 0.5 1 - 433 114 ARG CB C 28.66 0.5 1 - 434 114 ARG N N 121.82 0.6 1 - 435 115 LEU H H 7.73 0.06 1 - 436 115 LEU CA C 57.72 0.5 1 - 437 115 LEU CB C 40.87 0.5 1 - 438 115 LEU N N 119.95 0.6 1 - 439 116 VAL H H 8.15 0.06 1 - 440 116 VAL CA C 67.20 0.5 1 - 441 116 VAL CB C 31.81 0.5 1 - 442 116 VAL N N 122.06 0.6 1 - 443 117 GLN H H 8.31 0.06 1 - 444 117 GLN CA C 59.02 0.5 1 - 445 117 GLN CB C 28.59 0.5 1 - 446 117 GLN N N 120.40 0.6 1 - 447 118 TYR H H 8.04 0.06 1 - 448 118 TYR CA C 61.20 0.5 1 - 449 118 TYR CB C 38.63 0.5 1 - 450 118 TYR N N 119.37 0.6 1 - 451 119 ARG H H 7.78 0.06 1 - 452 119 ARG CA C 60.00 0.5 1 - 454 119 ARG N N 117.35 0.6 1 - 455 120 GLY H H 7.75 0.06 1 - 456 120 GLY CA C 47.05 0.5 1 - 457 120 GLY N N 103.69 0.6 1 - 458 121 GLU H H 8.20 0.06 1 - 459 121 GLU CA C 59.64 0.5 1 - 460 121 GLU CB C 29.58 0.5 1 - 461 121 GLU N N 122.63 0.6 1 - 462 122 VAL H H 8.20 0.06 1 - 463 122 VAL CA C 66.16 0.5 1 - 464 122 VAL CB C 31.22 0.5 1 - 465 122 VAL N N 117.88 0.6 1 - 466 123 GLN H H 7.96 0.06 1 - 467 123 GLN CA C 58.89 0.5 1 - 468 123 GLN CB C 28.36 0.5 1 - 469 123 GLN N N 118.23 0.6 1 - 470 124 ALA H H 7.61 0.06 1 - 471 124 ALA CA C 53.74 0.5 1 - 472 124 ALA CB C 18.52 0.5 1 - 473 124 ALA N N 119.63 0.6 1 - 474 125 MET H H 7.43 0.06 1 - 475 125 MET CA C 55.01 0.5 1 - 476 125 MET CB C 32.23 0.5 1 - 477 125 MET N N 116.28 0.6 1 - 478 126 LEU H H 7.68 0.06 1 - 479 126 LEU CA C 56.37 0.5 1 - 481 126 LEU N N 118.33 0.6 1 - 482 127 GLY H H 8.57 0.06 1 - 483 127 GLY CA C 45.54 0.5 1 - 484 127 GLY N N 107.86 0.6 1 - 485 128 GLN H H 7.76 0.06 1 - 486 128 GLN CA C 54.72 0.5 1 - 487 128 GLN CB C 30.40 0.5 1 - 488 128 GLN N N 118.38 0.6 1 - 489 129 SER H H 8.37 0.06 1 - 490 129 SER CA C 58.02 0.5 1 - 491 129 SER CB C 63.72 0.5 1 - 492 129 SER N N 113.53 0.6 1 - 493 130 THR H H 8.19 0.06 1 - 494 130 THR CA C 61.29 0.5 1 - 495 130 THR CB C 69.91 0.5 1 - 496 130 THR N N 113.76 0.6 1 - 497 131 GLU H H 8.43 0.06 1 - 498 131 GLU CA C 60.30 0.5 1 - 499 131 GLU CB C 29.47 0.5 1 - 500 131 GLU N N 122.55 0.6 1 - 501 132 GLU H H 8.56 0.06 1 - 502 132 GLU CA C 59.81 0.5 1 - 503 132 GLU CB C 28.99 0.5 1 - 504 132 GLU N N 116.93 0.6 1 - 505 133 LEU H H 7.59 0.06 1 - 506 133 LEU CA C 57.91 0.5 1 - 507 133 LEU CB C 41.71 0.5 1 - 508 133 LEU N N 117.88 0.6 1 - 509 134 ARG H H 8.12 0.06 1 - 510 134 ARG CA C 60.59 0.5 1 - 511 134 ARG CB C 30.42 0.5 1 - 512 134 ARG N N 119.24 0.6 1 - 513 135 VAL H H 8.33 0.06 1 - 514 135 VAL CA C 66.45 0.5 1 - 515 135 VAL CB C 31.83 0.5 1 - 516 135 VAL N N 119.93 0.6 1 - 517 136 ARG H H 7.83 0.06 1 - 518 136 ARG CA C 59.43 0.5 1 - 519 136 ARG CB C 30.13 0.5 1 - 520 136 ARG N N 119.57 0.6 1 - 521 137 LEU H H 8.06 0.06 1 - 522 137 LEU CA C 58.27 0.5 1 - 523 137 LEU CB C 40.42 0.5 1 - 524 137 LEU N N 119.87 0.6 1 - 525 138 ALA H H 8.53 0.06 1 - 526 138 ALA CA C 55.66 0.5 1 - 527 138 ALA CB C 18.10 0.5 1 - 528 138 ALA N N 119.91 0.6 1 - 529 139 SER H H 7.86 0.06 1 - 530 139 SER CA C 61.45 0.5 1 - 531 139 SER CB C 62.97 0.5 1 - 532 139 SER N N 111.87 0.6 1 - 533 140 HIS H H 8.24 0.06 1 - 534 140 HIS CA C 59.22 0.5 1 - 535 140 HIS CB C 31.86 0.5 1 - 536 140 HIS N N 121.50 0.6 1 - 537 141 LEU H H 9.14 0.06 1 - 538 141 LEU CA C 58.22 0.5 1 - 539 141 LEU CB C 41.25 0.5 1 - 540 141 LEU N N 117.13 0.6 1 - 541 142 ARG H H 7.97 0.06 1 - 542 142 ARG CA C 60.74 0.5 1 - 543 142 ARG CB C 30.00 0.5 1 - 544 142 ARG N N 119.03 0.6 1 - 545 143 LYS H H 7.55 0.06 1 - 546 143 LYS CA C 59.80 0.5 1 - 547 143 LYS CB C 32.32 0.5 1 - 548 143 LYS N N 118.36 0.6 1 - 549 144 LEU H H 8.47 0.06 1 - 550 144 LEU CA C 57.93 0.5 1 - 551 144 LEU CB C 41.75 0.5 1 - 552 144 LEU N N 119.88 0.6 1 - 553 145 ARG H H 8.77 0.06 1 - 554 145 ARG CA C 60.60 0.5 1 - 555 145 ARG CB C 29.89 0.5 1 - 556 145 ARG N N 119.01 0.6 1 - 557 146 LYS H H 7.61 0.06 1 - 558 146 LYS CA C 60.08 0.5 1 - 559 146 LYS CB C 32.29 0.5 1 - 560 146 LYS N N 117.33 0.6 1 - 561 147 ARG H H 7.66 0.06 1 - 562 147 ARG CA C 59.76 0.5 1 - 563 147 ARG CB C 30.45 0.5 1 - 564 147 ARG N N 119.38 0.6 1 - 565 148 LEU H H 8.42 0.06 1 - 566 148 LEU CA C 58.46 0.5 1 - 567 148 LEU CB C 42.69 0.5 1 - 568 148 LEU N N 118.41 0.6 1 - 569 149 LEU H H 8.11 0.06 1 - 570 149 LEU CA C 58.47 0.5 1 - 571 149 LEU CB C 41.42 0.5 1 - 572 149 LEU N N 117.76 0.6 1 - 573 150 ARG H H 7.64 0.06 1 - 574 150 ARG CA C 59.31 0.5 1 - 575 150 ARG CB C 29.72 0.5 1 - 576 150 ARG N N 118.56 0.6 1 - 577 151 ASP H H 8.87 0.06 1 - 578 151 ASP CA C 56.68 0.5 1 - 579 151 ASP CB C 38.59 0.5 1 - 580 151 ASP N N 119.52 0.6 1 - 581 152 ALA H H 9.14 0.06 1 - 582 152 ALA CA C 55.97 0.5 1 - 583 152 ALA CB C 18.61 0.5 1 - 584 152 ALA N N 125.15 0.6 1 - 585 153 ASP H H 8.16 0.06 1 - 586 153 ASP CA C 57.78 0.5 1 - 587 153 ASP CB C 42.02 0.5 1 - 588 153 ASP N N 118.57 0.6 1 - 589 154 ASP H H 8.11 0.06 1 - 590 154 ASP CA C 57.99 0.5 1 - 591 154 ASP CB C 42.01 0.5 1 - 592 154 ASP N N 117.27 0.6 1 - 593 155 LEU H H 7.92 0.06 1 - 594 155 LEU CA C 58.60 0.5 1 - 595 155 LEU CB C 42.08 0.5 1 - 596 155 LEU N N 117.84 0.6 1 - 597 156 GLN H H 8.76 0.06 1 - 598 156 GLN CA C 60.27 0.5 1 - 599 156 GLN CB C 28.71 0.5 1 - 600 156 GLN N N 117.77 0.6 1 - 601 157 LYS H H 8.21 0.06 1 - 602 157 LYS CA C 60.02 0.5 1 - 603 157 LYS CB C 32.35 0.5 1 - 604 157 LYS N N 118.91 0.6 1 - 605 158 ARG H H 8.22 0.06 1 - 606 158 ARG CA C 58.89 0.5 1 - 607 158 ARG CB C 29.82 0.5 1 - 608 158 ARG N N 117.86 0.6 1 - 609 159 LEU H H 8.72 0.06 1 - 610 159 LEU CA C 57.93 0.5 1 - 611 159 LEU CB C 41.85 0.5 1 - 612 159 LEU N N 119.92 0.6 1 - 613 160 ALA H H 7.94 0.06 1 - 614 160 ALA CA C 55.20 0.5 1 - 615 160 ALA CB C 18.28 0.5 1 - 616 160 ALA N N 120.51 0.6 1 - 617 161 VAL H H 7.60 0.06 1 - 618 161 VAL CA C 65.29 0.5 1 - 619 161 VAL CB C 31.90 0.5 1 - 620 161 VAL N N 116.19 0.6 1 - 621 162 TYR H H 7.69 0.06 1 - 622 162 TYR CA C 60.72 0.5 1 - 623 162 TYR CB C 39.32 0.5 1 - 624 162 TYR N N 120.18 0.6 1 - 625 163 GLN H H 8.23 0.06 1 - 626 163 GLN CA C 57.90 0.5 1 - 627 163 GLN CB C 29.16 0.5 1 - 628 163 GLN N N 116.21 0.6 1 - 629 164 ALA H H 7.91 0.06 1 - 630 164 ALA CA C 53.83 0.5 1 - 632 164 ALA N N 120.62 0.6 1 - 633 165 GLY H H 8.06 0.06 1 - 634 165 GLY CA C 46.02 0.5 1 - 635 165 GLY N N 105.78 0.6 1 - 636 166 ALA H H 7.90 0.06 1 - 637 166 ALA CA C 52.94 0.5 1 - 638 166 ALA CB C 19.29 0.5 1 - 639 166 ALA N N 121.47 0.6 1 - 640 167 ARG H H 8.06 0.06 1 - 641 167 ARG CA C 56.76 0.5 1 - 642 167 ARG CB C 30.71 0.5 1 - 644 168 GLU CA C 57.39 0.5 1 - 646 169 GLY H H 8.44 0.06 1 - 647 169 GLY CA C 45.78 0.5 1 - 648 169 GLY N N 108.95 0.6 1 - 649 170 ALA H H 8.08 0.06 1 - 650 170 ALA CA C 53.17 0.5 1 - 651 170 ALA CB C 19.33 0.5 1 - 652 170 ALA N N 122.58 0.6 1 - 653 171 GLU H H 8.49 0.06 1 - 654 171 GLU CA C 57.23 0.5 1 - 655 171 GLU CB C 29.79 0.5 1 - 656 171 GLU N N 118.37 0.6 1 - 657 172 ARG H H 8.21 0.06 1 - 658 172 ARG CA C 56.63 0.5 1 - 660 172 ARG N N 120.40 0.6 1 - 661 173 GLY H H 8.33 0.06 1 - 662 173 GLY CA C 45.70 0.5 1 - 663 173 GLY N N 108.32 0.6 1 - 664 174 LEU H H 8.07 0.06 1 - 665 174 LEU CA C 55.66 0.5 1 - 666 174 LEU CB C 42.12 0.5 1 - 667 174 LEU N N 120.50 0.6 1 - 668 175 SER H H 8.27 0.06 1 - 669 175 SER CA C 58.89 0.5 1 - 670 175 SER CB C 63.80 0.5 1 - 671 175 SER N N 115.21 0.6 1 - 672 176 ALA H H 8.18 0.06 1 - 673 176 ALA CA C 52.88 0.5 1 - 674 176 ALA CB C 19.22 0.5 1 - 675 176 ALA N N 124.66 0.6 1 - 676 177 ILE H H 7.93 0.06 1 - 677 177 ILE CA C 61.81 0.5 1 - 678 177 ILE CB C 38.32 0.5 1 - 679 177 ILE N N 118.37 0.6 1 - 680 178 ARG H H 8.24 0.06 1 - 681 178 ARG CA C 56.78 0.5 1 - 682 178 ARG CB C 30.51 0.5 1 - 683 178 ARG N N 122.60 0.6 1 - 684 179 GLU H H 8.29 0.06 1 - 685 179 GLU CA C 57.10 0.5 1 - 686 179 GLU CB C 30.46 0.5 1 - 687 179 GLU N N 119.95 0.6 1 - 688 180 ARG H H 8.15 0.06 1 - 689 180 ARG CA C 56.91 0.5 1 - 690 180 ARG CB C 30.28 0.5 1 - 691 180 ARG N N 119.92 0.6 1 - 692 181 LEU H H 8.15 0.06 1 - 693 181 LEU CA C 55.21 0.5 1 - 695 181 LEU N N 122.10 0.6 1 - 696 182 GLY H H 8.01 0.06 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr6569.str.corr b/train_model/shifts/bmr6569.str.corr deleted file mode 100644 index fb96684..0000000 --- a/train_model/shifts/bmr6569.str.corr +++ /dev/null @@ -1,667 +0,0 @@ -data_6569 - -#Corrected using PDB structure: 1OKSA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A N/A N/A N/A -0.91 -0.17 -# -#bmr6569.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr6569.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A -0.91 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A N/A N/A N/A +/-0.45 +/-0.08 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A N/A N/A N/A 0.822 0.710 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A N/A N/A N/A 1.521 0.263 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Measles virus P protein (amino acids 457-507) bound to the Measles virus N -protein (amino acids 477-505) -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Kingston Richard L . - 2 Hamel Damon J . - 3 Gay Leslie S . - 4 Dahlquist Frederick W . - 5 Matthews Brian W . - - stop_ - - _BMRB_accession_number 6569 - _BMRB_flat_file_name bmr6569.str - _Entry_type new - _Submission_date 2005-03-24 - _Accession_date 2005-03-28 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 49 - '15N chemical shifts' 49 - - stop_ - - loop_ - _Related_BMRB_accession_number - _Relationship - - 6566 "N protein" - 6567 "N protein bound to the measles virus P protein" - 6568 "P protein (amino acids 457-507)" - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Structural basis for the attachment of a paramyxoviral polymerase to its -template -; - _Citation_status published - _Citation_type journal - _PubMed_ID 15159535 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Kingston Richard L. . - 2 Hamel Damon J. . - 3 Gay Leslie S. . - 4 Dahlquist Frederick W. . - 5 Matthews Brian W. . - - stop_ - - _Journal_abbreviation "Proc. Natl. Acad. Sci. U. S. A." - _Journal_volume 101 - _Journal_issue 22 - _Page_first 8301 - _Page_last 8306 - _Year 2004 - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name -; -Measles virus P protein (amino acids 457-507) bound to the measles virus N protein (amino acids 477-505) -; - _Abbreviation_common "P protein bound to the measles virus N protein" - - loop_ - _Mol_system_component_name - _Mol_label - - "Measles virus P protein (amino acids 457-507)" $Measles_virus_P_protein_(amino_acids_457-507) - "Measles virus N protein (amino acids 477-505)" $Measles_virus_N_protein_(amino_acids_477-505) - - stop_ - - _System_molecular_weight 9277 - _System_physical_state native - _System_oligomer_state dimer - _System_paramagnetic no - _System_thiol_state "not present" - - loop_ - _Biological_function - - "Measles virus polymerase-nucleocapsid interaction" - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_Measles_virus_P_protein_(amino_acids_457-507) - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "Measles virus P protein (amino acids 457-507)" - _Molecular_mass 5879 - _Mol_thiol_state "not present" - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 51 - _Mol_residue_sequence -; -GGASRSVIRSIIKSSRLEED -RKRYLMTLLDDIKGANDLAK -FHQMLMKIIMK -; - - loop_ - _Residue_seq_code - _Residue_author_seq_code - _Residue_label - - 1 457 GLY 2 458 GLY 3 459 ALA 4 460 SER 5 461 ARG - 6 462 SER 7 463 VAL 8 464 ILE 9 465 ARG 10 466 SER - 11 467 ILE 12 468 ILE 13 469 LYS 14 470 SER 15 471 SER - 16 472 ARG 17 473 LEU 18 474 GLU 19 475 GLU 20 476 ASP - 21 477 ARG 22 478 LYS 23 479 ARG 24 480 TYR 25 481 LEU - 26 482 MET 27 483 THR 28 484 LEU 29 485 LEU 30 486 ASP - 31 487 ASP 32 488 ILE 33 489 LYS 34 490 GLY 35 491 ALA - 36 492 ASN 37 493 ASP 38 494 LEU 39 495 ALA 40 496 LYS - 41 497 PHE 42 498 HIS 43 499 GLN 44 500 MET 45 501 LEU - 46 502 MET 47 503 LYS 48 504 ILE 49 505 ILE 50 506 MET - 51 507 LYS - - stop_ - - _Sequence_homology_query_date 2005-09-22 - _Sequence_homology_query_revised_last_date 2005-09-01 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1T6O "A Chain A, Nucleocapsid-Binding Domain OfThe Measles Virus P Protein (Amino Acids 457-507) InComplex With Amino Acids 486-505 Of The Measles Virus NProtein" 100.00 51 100 100 2e-20 - DBJ BAA09955.1 "phosphoprotein [Measles virus]" 10.06 507 98 98 1e-19 - DBJ BAA09962.1 "phosphoprotein [Measles virus]" 10.06 507 98 98 1e-19 - DBJ BAA34978.1 "phosphoprotein [Measles virus]" 10.06 507 98 98 1e-19 - DBJ BAA84127.1 "phospho protein [Measles virus]" 10.06 507 98 98 1e-19 - DBJ BAB60862.1 "phosphoprotein [Measles virus]" 10.06 507 98 98 1e-19 - EMBL CAA34578.1 "unnamed protein product [Measles virus]" 10.06 507 98 98 1e-19 - EMBL CAA34585.1 "unnamed protein product [Measles virus]" 10.06 507 98 98 1e-19 - EMBL CAA91364.1 "phosphoprotein [Measles virus]" 10.06 507 98 98 1e-19 - GenBank AAF85660.1 "phosphoprotein [Measles virus strainAIK-C]" 10.06 507 98 98 1e-19 - GenBank AAF85684.1 "phosphoprotein [Measles virus strainRubeovax]" 10.06 507 98 98 1e-19 - GenBank AAF85692.1 "phosphoprotein [Measles virus strainedmonston-zagreb]" 10.06 507 98 98 1e-19 - GenBank AAF85700.1 "phosphoprotein [Measles virus strainSchwarz]" 10.06 507 98 98 1e-19 - GenBank AAV84955.1 "phosphoprotein [Measles virus]" 10.06 507 98 98 1e-19 - PIR B48556 "polymerase-associated nucleocapsidphosphoprotein - measles virus (strain AIK-C)" 10.06 507 98 98 1e-19 - REF NP_056919.1 "phosphoprotein [Measles virus]" 10.06 507 98 98 1e-19 - SWISS-PROT P03422 "RRPP_MEASE Phosphoprotein (P protein)" 10.06 507 98 98 1e-19 - SWISS-PROT P35974 "RRPP_MEASA Phosphoprotein (P protein)" 10.06 507 98 98 1e-19 - - stop_ - -save_ - - -save_Measles_virus_N_protein_(amino_acids_477-505) - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "Measles virus N protein (amino acids 477-505)" - _Molecular_mass 3398 - _Mol_thiol_state "not present" - _Residue_count 32 - _Mol_residue_sequence -; -GTTATESSQDPQDSRRSADA -LLRLQAMAGISY -; - - loop_ - _Residue_seq_code - _Residue_author_seq_code - _Residue_label - - 1 475 GLY 2 476 THR 3 477 THR 4 478 ALA 5 479 THR - 6 480 GLU 7 481 SER 8 482 SER 9 483 GLN 10 484 ASP - 11 485 PRO 12 486 GLN 13 487 ASP 14 488 SER 15 489 ARG - 16 490 ARG 17 491 SER 18 492 ALA 19 493 ASP 20 494 ALA - 21 495 LEU 22 496 LEU 23 497 ARG 24 498 LEU 25 499 GLN - 26 500 ALA 27 501 MET 28 502 ALA 29 503 GLY 30 504 ILE - 31 505 SER 32 506 TYR - - stop_ - - _Sequence_homology_query_date 2005-09-22 - _Sequence_homology_query_revised_last_date 2005-06-17 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - DBJ BAA00801.1 "nucleocapsid protein [Measles virus]" 21.19 151 100 100 10e-08 - DBJ BAA00806.1 "nucleocapsid protein [Measles virus]" 21.19 151 100 100 10e-08 - EMBL CAA76595.1 "nucleocapsid protein [Measles virus]" 25.00 128 100 100 10e-08 - GenBank AAA56646.1 nucleoprotein 6.10 525 100 100 10e-08 - GenBank AAA56658.1 nucleoprotein 6.10 525 100 100 10e-08 - GenBank AAF85667.1 "nucleocapsid protein [Measles virusstrain Moraten]" 6.10 525 100 100 10e-08 - GenBank AAF85683.1 "nucleocapsid protein [Measles virusstrain Rubeovax]" 6.10 525 100 100 10e-08 - GenBank AAF85699.1 "nucleocapsid protein [Measles virusstrain Schwarz]" 6.10 525 100 100 10e-08 - PIR PQ0386 "nucleocapsid protein - measles virus(strain Schwarz vaccine) (fragment)" 32.99 97 100 100 10e-08 - PIR PS0172 "nucleocapsid protein - measles virus (strainsMOR and Edmonston P9) (fragment)" 21.19 151 100 100 10e-08 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $Measles_virus_P_protein_(amino_acids_457-507) "Measles virus, Moraten vaccine strain" 11234 Viruses "Not applicable" Morbillivirus "Measles virus" - $Measles_virus_N_protein_(amino_acids_477-505) "Measles virus, Moraten vaccine strain" 11234 Viruses "Not applicable" Morbillivirus "Measles virus" - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $Measles_virus_P_protein_(amino_acids_457-507) "recombinant technology" "Escherichia coli" ? ? ? ? - $Measles_virus_N_protein_(amino_acids_477-505) "recombinant technology" "Escherichia coli" ? ? ? ? - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $Measles_virus_P_protein_(amino_acids_457-507) 0.23 mM "[U-15N]" - $Measles_virus_N_protein_(amino_acids_477-505) 0.68 mM unlabeled - "sodium phosphate" 9 mM ? - "sodium chloride" 90 mM ? - "sodium azide" 0.01 %(w/v) ? - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_NMRPipe - _Saveframe_category software - - _Name NMRPipe - -save_ - - -save_Sparky - _Saveframe_category software - - _Name Sparky - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_600MHz_spectrometer - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model Inova - _Field_strength 600 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_experiment_list - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -3D HNCACB -3D CBCA(CO)NH -3D H(CCO)NH -3D C(CO)NH -2D 1H-15N HSQC -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_conditions_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 5.7 0.1 pH - temperature 293 1.0 K - pressure 1.0 0.1 atm - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_referencing - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 "methyl protons" ppm 0.0 internal direct ? ? ? 1.0 - DSS N 15 "methyl protons" ppm 0.0 . indirect ? ? ? 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique (geminal atoms and geminal methyl # -# groups with identical chemical shifts # -# are assumed to be assigned to # -# stereospecific atoms) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. Tyr HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons or Trp HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chem_shift_list_1_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $conditions_1 - _Chem_shift_reference_set_label $chemical_shift_referencing - _Mol_system_component_name "Measles virus P protein (amino acids 457-507)" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 3 ALA H H 8.39 . 1 - 2 3 ALA N N 121.22 . 1 - 3 4 SER H H 8.73 . 1 - 4 4 SER N N 117.53 . 1 - 5 5 ARG H H 9.11 . 1 - 6 5 ARG N N 121.59 . 1 - 7 6 SER H H 8.36 . 1 - 8 6 SER N N 111.64 . 1 - 9 7 VAL H H 7.55 . 1 - 10 7 VAL N N 124.27 . 1 - 11 8 ILE H H 8.21 . 1 - 12 8 ILE N N 119.96 . 1 - 13 9 ARG H H 8.51 . 1 - 14 9 ARG N N 118.24 . 1 - 15 10 SER H H 7.80 . 1 - 16 10 SER N N 113.43 . 1 - 17 11 ILE H H 8.24 . 1 - 18 11 ILE N N 123.99 . 1 - 19 12 ILE H H 8.07 . 1 - 20 12 ILE N N 117.74 . 1 - 21 13 LYS H H 8.52 . 1 - 22 13 LYS N N 118.67 . 1 - 23 14 SER H H 8.07 . 1 - 24 14 SER N N 110.81 . 1 - 25 15 SER H H 7.44 . 1 - 26 15 SER N N 117.19 . 1 - 27 16 ARG H H 8.97 . 1 - 28 16 ARG N N 116.35 . 1 - 29 17 LEU H H 7.01 . 1 - 30 17 LEU N N 118.40 . 1 - 31 18 GLU H H 8.98 . 1 - 32 18 GLU N N 118.92 . 1 - 33 19 GLU H H 9.07 . 1 - 34 19 GLU N N 122.17 . 1 - 35 20 ASP H H 9.07 . 1 - 36 20 ASP N N 115.95 . 1 - 37 21 ARG H H 7.35 . 1 - 38 21 ARG N N 120.50 . 1 - 39 22 LYS H H 8.20 . 1 - 40 22 LYS N N 118.43 . 1 - 41 23 ARG H H 8.14 . 1 - 42 23 ARG N N 116.17 . 1 - 43 24 TYR H H 7.88 . 1 - 44 24 TYR N N 119.96 . 1 - 45 25 LEU H H 8.46 . 1 - 46 25 LEU N N 118.12 . 1 - 47 26 MET H H 8.32 . 1 - 48 26 MET N N 116.43 . 1 - 49 27 THR H H 7.94 . 1 - 50 27 THR N N 114.65 . 1 - 51 28 LEU H H 7.81 . 1 - 52 28 LEU N N 120.99 . 1 - 53 29 LEU H H 7.98 . 1 - 54 29 LEU N N 117.83 . 1 - 55 30 ASP H H 7.49 . 1 - 56 30 ASP N N 116.36 . 1 - 57 31 ASP H H 7.44 . 1 - 58 31 ASP N N 117.80 . 1 - 59 32 ILE H H 7.46 . 1 - 60 32 ILE N N 120.93 . 1 - 61 33 LYS H H 9.46 . 1 - 62 33 LYS N N 127.62 . 1 - 63 34 GLY H H 8.64 . 1 - 64 34 GLY N N 112.31 . 1 - 65 35 ALA H H 8.13 . 1 - 66 35 ALA N N 123.01 . 1 - 67 36 ASN H H 7.83 . 1 - 68 36 ASN N N 114.76 . 1 - 69 37 ASP H H 8.96 . 1 - 70 37 ASP N N 122.35 . 1 - 71 38 LEU H H 8.09 . 1 - 72 38 LEU N N 121.32 . 1 - 73 39 ALA H H 7.87 . 1 - 74 39 ALA N N 120.16 . 1 - 75 40 LYS H H 7.87 . 1 - 76 40 LYS N N 118.73 . 1 - 77 41 PHE H H 8.69 . 1 - 78 41 PHE N N 120.56 . 1 - 79 42 HIS H H 8.77 . 1 - 80 42 HIS N N 117.29 . 1 - 81 43 GLN H H 8.12 . 1 - 82 43 GLN N N 115.83 . 1 - 83 44 MET H H 7.92 . 1 - 84 44 MET N N 116.89 . 1 - 85 45 LEU H H 8.80 . 1 - 86 45 LEU N N 119.72 . 1 - 87 46 MET H H 7.81 . 1 - 88 46 MET N N 113.01 . 1 - 89 47 LYS H H 7.24 . 1 - 90 47 LYS N N 116.31 . 1 - 91 48 ILE H H 7.62 . 1 - 92 48 ILE N N 117.19 . 1 - 93 49 ILE H H 7.94 . 1 - 94 49 ILE N N 113.96 . 1 - 95 50 MET H H 7.65 . 1 - 97 51 LYS H H 7.50 . 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr6621.str.corr b/train_model/shifts/bmr6621.str.corr deleted file mode 100644 index 42f76d7..0000000 --- a/train_model/shifts/bmr6621.str.corr +++ /dev/null @@ -1,1943 +0,0 @@ -data_6621 - -#Corrected using PDB structure: 1NBPA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 44 F HA 4.05 4.80 -# -#After reference correction, the following residues still -#have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 33 N CA 50.90 56.24 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.02 0.38 0.37 N/A -1.08 -0.01 -# -#bmr6621.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr6621.str file): -#HA CA CB CO N HN -#N/A +0.37 +0.37 N/A -1.08 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.02 +/-0.13 +/-0.12 N/A +/-0.26 +/-0.05 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.827 0.964 0.997 N/A 0.850 0.677 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.130 0.713 0.630 N/A 1.386 0.264 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -1H, 15N, and 13C Resonance Assignments of Human Interleukin-2 -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Fry David C. . - 2 Emerson Stephen D. . - 3 Liu Chao M. . - 4 Palermo Robert ? . - - stop_ - - _BMRB_accession_number 6621 - _BMRB_flat_file_name bmr6621.str - _Entry_type new - _Submission_date 2005-05-06 - _Accession_date 2005-05-09 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - "1H chemical shifts" 787 - "13C chemical shifts" 445 - "15N chemical shifts" 142 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -1H, 15N, and 13C Resonance Assignments of Human Interleukin-2 -; - _Citation_status published - _Citation_type journal - _PubMed_ID 16132828 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Fry David C. . - 2 Emerson Stephen D. . - 3 Liu Chao M. . - 4 Palermo Robert . . - - stop_ - - _Journal_abbreviation "J. Biomol. NMR" - _Journal_volume 32 - _Journal_issue 3 - _Page_first 258 - _Page_last 258 - _Year 2005 - - loop_ - _Keyword - - "resonance assignments" - IL-2 - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name Interleukin-2 - _Abbreviation_common ? - - loop_ - _Mol_system_component_name - _Mol_label - - Interleukin-2 $Interleukin-2 - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state "free and disulfide bound" - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_Interleukin-2 - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common Interleukin-2 - _Mol_thiol_state "free and disulfide bound" - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 133 - _Mol_residue_sequence -; -APTSSSTKKTQLQLEHLLLD -LQMILNGINNYKNPKLTRML -TFKFYMPKKATELKHLQCLE -EELKPLEEVLNLAQSKNFHL -RPRDLISNINVIVLELKGSE -TTFMCEYADETATIVEFLNR -WITFCQSIISTLT -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 ALA 2 PRO 3 THR 4 SER 5 SER - 6 SER 7 THR 8 LYS 9 LYS 10 THR - 11 GLN 12 LEU 13 GLN 14 LEU 15 GLU - 16 HIS 17 LEU 18 LEU 19 LEU 20 ASP - 21 LEU 22 GLN 23 MET 24 ILE 25 LEU - 26 ASN 27 GLY 28 ILE 29 ASN 30 ASN - 31 TYR 32 LYS 33 ASN 34 PRO 35 LYS - 36 LEU 37 THR 38 ARG 39 MET 40 LEU - 41 THR 42 PHE 43 LYS 44 PHE 45 TYR - 46 MET 47 PRO 48 LYS 49 LYS 50 ALA - 51 THR 52 GLU 53 LEU 54 LYS 55 HIS - 56 LEU 57 GLN 58 CYS 59 LEU 60 GLU - 61 GLU 62 GLU 63 LEU 64 LYS 65 PRO - 66 LEU 67 GLU 68 GLU 69 VAL 70 LEU - 71 ASN 72 LEU 73 ALA 74 GLN 75 SER - 76 LYS 77 ASN 78 PHE 79 HIS 80 LEU - 81 ARG 82 PRO 83 ARG 84 ASP 85 LEU - 86 ILE 87 SER 88 ASN 89 ILE 90 ASN - 91 VAL 92 ILE 93 VAL 94 LEU 95 GLU - 96 LEU 97 LYS 98 GLY 99 SER 100 GLU - 101 THR 102 THR 103 PHE 104 MET 105 CYS - 106 GLU 107 TYR 108 ALA 109 ASP 110 GLU - 111 THR 112 ALA 113 THR 114 ILE 115 VAL - 116 GLU 117 PHE 118 LEU 119 ASN 120 ARG - 121 TRP 122 ILE 123 THR 124 PHE 125 CYS - 126 GLN 127 SER 128 ILE 129 ILE 130 SER - 131 THR 132 LEU 133 THR - - stop_ - - _Sequence_homology_query_date 2005-09-22 - _Sequence_homology_query_revised_last_date 2005-09-15 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1PY2 "A Chain A, Structure Of A 60 Nm Small MoleculeBound To A Hot Spot On Il-2" 100.76 132 100 100 3e-70 - PDB 1QVN "A Chain A, Structure Of Sp4160 Bound To Il-2V69a" 100.76 132 99 99 1e-69 - PDB 1M47 "A Chain A, Crystal Structure Of HumanInterleukin-2" 100.00 133 100 100 9e-71 - PDB 1M48 "A Chain A, Crystal Structure Of Human Il-2Complexed With (R)-N-[2-[1-(Aminoiminomethyl)-3-Piperidinyl]-1-Oxoethyl]-4-(Phenylethynyl)-L-Phenylalanine Methyl Ester" 100.00 133 100 100 9e-71 - PDB 1M49 "A Chain A, Crystal Structure Of HumanInterleukin-2 Complexed With Sp- 1985" 100.00 133 100 100 9e-71 - PDB 1M4C "A Chain A, Crystal Structure Of HumanInterleukin-2" 100.00 133 100 100 9e-71 - PDB 1PW6 "A Chain A, Low Micromolar Small MoleculeInhibitor Of Il-2" 100.00 133 100 100 9e-71 - PDB 1Z92 "A Chain A, Structure Of Interleukin-2 With ItsAlpha Receptor" 100.00 133 100 100 9e-71 - PDB 1IRL "Mol_id: 1; Molecule: Interleukin-2; Chain:Null; Engineered: Yes; Mutation: F42a" 100.00 133 99 99 8e-70 - PDB 1M4A "A Chain A, Crystal Structure Of HumanInterleukin-2 Y31c Covalently Modified At C31 With(1h-Indol-3-Yl)-(2-Mercapto- Ethoxyimino)-Acetic Acid" 100.00 133 99 99 1e-69 - PDB 1M4B "A Chain A, Crystal Structure Of HumanInterleukin-2 K43c Covalently Modified At C43 With2-[2-(2-Cyclohexyl-2-Guanidino-Acetylamino)-Acetylamino]-N-(3-Mercapto-Propyl)-Propionamide" 100.00 133 99 99 8e-70 - PDB 1NBP "A Chain A, Crystal Structure Of HumanInterleukin-2 Y31c Covalently Modified At C31 With3-Mercapto-1-(1,3,4,9-Tetrahydro-B-Carbolin-2-Yl)-Propan-1-One" 100.00 133 99 99 1e-69 - PDB 3INK "C Chain C, Interleukin 2 Mutant With Cys 125Replaced By Ala (C125a)" 100.00 133 99 99 1e-69 - EMBL CAA30243.1 "synthetic interleukin 2 (133 AA)[synthetic construct]" 100.00 133 100 100 9e-71 - EMBL CAA23827.1 "interleukin-2 [Homo sapiens]" 86.93 153 100 100 9e-71 - EMBL CAA25292.1 "interleukin [Homo sapiens]" 86.93 153 100 100 9e-71 - EMBL CAA25742.1 "human interleukin 2 [Homo sapiens]" 86.93 153 100 100 9e-71 - GenBank AAB46883.1 "interleukin-2; IL-2 [Homo sapiens]" 86.93 153 100 100 9e-71 - GenBank AAD48509.1 "interleukin 2 precursor [Homo sapiens]" 86.93 153 100 100 9e-71 - GenBank AAH66255.1 "Interleukin 2, precursor [Homo sapiens]" 86.93 153 100 100 9e-71 - GenBank AAH66257.1 "Interleukin 2, precursor [Homo sapiens]" 86.93 153 100 100 9e-71 - GenBank AAH70338.1 "Interleukin 2, precursor [Homo sapiens]" 86.93 153 100 100 9e-71 - PIR ICGI2 "interleukin-2 precursor - common gibbon" 86.93 153 100 100 9e-71 - PRF 0904306A "interleukin 2" 86.93 153 100 100 9e-71 - REF NP_000577.2 "interleukin 2 precursor [Homo sapiens]" 86.93 153 100 100 9e-71 - REF XP_517425.1 "PREDICTED: similar to interleukin 2precursor; T cell growth factor; aldesleukin [Pantroglodytes]" 86.93 153 100 100 9e-71 - SWISS-PROT P60568 "IL2_HUMAN Interleukin-2 precursor (IL-2)(T-cell growth factor) (TCGF) (Aldesleukin)" 86.93 153 100 100 9e-71 - SWISS-PROT P60569 "IL2_HYLLA Interleukin-2 precursor (IL-2)(T-cell growth factor) (TCGF)" 86.93 153 100 100 9e-71 - - stop_ - -save_ - - - ######################################## - # Molecular bond linkage definitions # - ######################################## - -save_crosslink_bonds - _Saveframe_category crosslink_bonds - - - loop_ - _Bond_order - _Bond_type - _Atom_one_mol_system_component_name - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_atom_name - _Atom_two_mol_system_component_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_atom_name - - single disulfide $Interleukin-2 58 58 SG $Interleukin-2 105 105 SG - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $Interleukin-2 Human 9606 Eukaryota Metazoa Homo sapiens - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $Interleukin-2 "recombinant technology" Yeast Pichia pastoris ? ? - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $Interleukin-2 0.4 mM "[U-13C; U-15N]" - "Sodium acetate" 10 mM "[U-99% 2H]" - "Sodium azide" 3 mM ? - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_software_1 - _Saveframe_category software - - _Name Felix - _Version 2000 - - loop_ - _Vendor - _Address - _Electronic_address - - Accelrys ? ? - - stop_ - -save_ - - -save_software_2 - _Saveframe_category software - - _Name NMRView - _Version 5.0.3 - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_600MHz_spectrometer - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model Inova - _Field_strength 600 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_experiment_list - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -1H-15N-HSQC -1H-1H-15N-NOESY-HSQC -1H-13C-HMQC -HNCOCACB -HNCACB -1H-1H-13C-HCCH-TOCSY -1H-1H-13C-NOESY-HMQC -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_conditions_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 4.6 0.1 pH - temperature 313 0.1 K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_referencing - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 "methyl protons" ppm 0.0 direct external ? ? ? 1.0 - DSS C 13 "methyl protons" ppm 0.0 . indirect ? ? ? 0.251449530 - DSS N 15 "methyl protons" ppm 0.0 . indirect ? ? ? 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique (geminal atoms and geminal methyl # -# groups with identical chemical shifts # -# are assumed to be assigned to # -# stereospecific atoms) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. Tyr HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons or Trp HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chem_shift_list_1_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $conditions_1 - _Chem_shift_reference_set_label $chemical_shift_referencing - _Mol_system_component_name Interleukin-2 - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 ALA HA H 4.37 0.02 1 - 2 1 ALA HB H 1.52 0.02 1 - 3 1 ALA CA C 50.89 0.15 1 - 4 1 ALA CB C 17.69 0.15 1 - 5 2 PRO HA H 4.61 0.02 1 - 6 2 PRO HB2 H 1.86 0.02 1 - 7 2 PRO HB3 H 1.86 0.02 1 - 8 2 PRO HG2 H 2.04 0.02 1 - 9 2 PRO HG3 H 2.04 0.02 1 - 10 2 PRO HD2 H 3.71 0.02 2 - 11 2 PRO HD3 H 3.62 0.02 1 - 12 2 PRO CA C 63.11 0.15 1 - 13 2 PRO CB C 32.30 0.15 1 - 14 2 PRO CG C 27.38 0.15 1 - 15 2 PRO CD C 50.36 0.15 1 - 16 3 THR H H 8.28 0.02 1 - 17 3 THR HA H 4.38 0.02 1 - 18 3 THR HB H 4.21 0.02 1 - 19 3 THR HG2 H 1.20 0.02 1 - 20 3 THR CA C 62.18 0.15 1 - 21 3 THR CB C 69.62 0.15 1 - 22 3 THR CG2 C 21.41 0.15 1 - 23 3 THR N N 114.72 0.15 1 - 24 4 SER H H 8.37 0.02 1 - 25 4 SER HB2 H 4.00 0.02 2 - 26 4 SER HB3 H 3.95 0.02 1 - 27 4 SER CA C 58.20 0.15 1 - 28 4 SER CB C 63.77 0.15 1 - 29 4 SER N N 118.47 0.15 1 - 30 5 SER H H 8.50 0.02 1 - 31 5 SER HA H 4.42 0.02 1 - 32 5 SER HB2 H 3.90 0.02 1 - 33 5 SER HB3 H 3.90 0.02 1 - 34 5 SER CA C 58.99 0.15 1 - 35 5 SER CB C 63.51 0.15 1 - 36 5 SER N N 118.03 0.15 1 - 37 6 SER H H 8.37 0.02 1 - 38 6 SER HA H 4.44 0.02 1 - 39 6 SER HB2 H 3.97 0.02 2 - 40 6 SER HB3 H 3.91 0.02 2 - 41 6 SER CA C 59.26 0.15 1 - 42 6 SER CB C 63.37 0.15 1 - 43 6 SER N N 118.03 0.15 1 - 44 7 THR H H 8.14 0.02 1 - 45 7 THR HA H 4.18 0.02 1 - 46 7 THR HB H 4.27 0.02 1 - 47 7 THR HG2 H 1.28 0.02 1 - 48 7 THR CA C 64.30 0.15 1 - 49 7 THR CB C 68.95 0.15 1 - 50 7 THR CG2 C 20.88 0.15 1 - 51 7 THR N N 117.57 0.15 1 - 52 8 LYS H H 8.05 0.02 1 - 53 8 LYS HA H 4.14 0.02 1 - 54 8 LYS HB2 H 1.84 0.02 1 - 55 8 LYS HB3 H 1.84 0.02 1 - 56 8 LYS HG2 H 1.47 0.02 1 - 57 8 LYS HG3 H 1.47 0.02 1 - 58 8 LYS HD2 H 1.63 0.02 1 - 59 8 LYS HD3 H 1.63 0.02 1 - 60 8 LYS HE2 H 2.94 0.02 1 - 61 8 LYS HE3 H 2.94 0.02 1 - 62 8 LYS CA C 58.06 0.15 1 - 63 8 LYS CB C 31.77 0.15 1 - 64 8 LYS CG C 24.86 0.15 1 - 65 8 LYS CD C 29.11 0.15 1 - 66 8 LYS CE C 42.26 0.15 1 - 67 8 LYS N N 122.46 0.15 1 - 68 9 LYS H H 7.96 0.02 1 - 69 9 LYS HA H 4.02 0.02 1 - 70 9 LYS HB2 H 1.88 0.02 1 - 71 9 LYS HB3 H 1.88 0.02 1 - 72 9 LYS HG2 H 1.48 0.02 1 - 73 9 LYS HG3 H 1.48 0.02 1 - 74 9 LYS HD2 H 1.56 0.02 2 - 75 9 LYS HD3 H 1.49 0.02 2 - 76 9 LYS HE2 H 2.95 0.02 1 - 77 9 LYS HE3 H 2.95 0.02 1 - 78 9 LYS CA C 59.26 0.15 1 - 79 9 LYS CB C 31.77 0.15 1 - 80 9 LYS CG C 24.86 0.15 1 - 81 9 LYS CD C 28.84 0.15 1 - 82 9 LYS CE C 42.26 0.15 1 - 83 9 LYS N N 120.06 0.15 1 - 84 10 THR H H 7.88 0.02 1 - 85 10 THR HA H 3.86 0.02 1 - 86 10 THR HB H 4.17 0.02 1 - 87 10 THR HG2 H 1.21 0.02 1 - 88 10 THR CA C 66.56 0.15 1 - 89 10 THR CB C 68.29 0.15 1 - 90 10 THR CG2 C 21.94 0.15 1 - 91 10 THR N N 116.60 0.15 1 - 92 11 GLN H H 8.35 0.02 1 - 93 11 GLN HA H 3.68 0.02 1 - 94 11 GLN HB2 H 2.27 0.02 1 - 95 11 GLN HB3 H 2.27 0.02 1 - 96 11 GLN HG2 H 2.26 0.02 1 - 97 11 GLN HG3 H 2.26 0.02 1 - 98 11 GLN HE21 H 7.26 0.02 2 - 99 11 GLN HE22 H 6.68 0.02 2 - 100 11 GLN CA C 60.32 0.15 1 - 101 11 GLN CB C 28.31 0.15 1 - 102 11 GLN CG C 33.89 0.15 1 - 103 11 GLN N N 120.83 0.15 1 - 104 11 GLN NE2 N 112.09 0.15 1 - 105 12 LEU H H 7.98 0.02 1 - 106 12 LEU HA H 4.03 0.02 1 - 107 12 LEU HB2 H 1.82 0.02 2 - 108 12 LEU HB3 H 1.60 0.02 2 - 109 12 LEU HG H 1.62 0.02 1 - 110 12 LEU HD1 H 0.87 0.02 2 - 111 12 LEU HD2 H 0.86 0.02 2 - 112 12 LEU CA C 57.53 0.15 1 - 113 12 LEU CB C 41.59 0.15 1 - 114 12 LEU CG C 27.12 0.15 1 - 115 12 LEU CD1 C 24.33 0.15 2 - 116 12 LEU CD2 C 23.53 0.15 2 - 117 12 LEU N N 119.17 0.15 1 - 118 13 GLN H H 8.09 0.02 1 - 119 13 GLN HA H 4.31 0.02 1 - 120 13 GLN HB2 H 2.07 0.02 2 - 121 13 GLN HB3 H 1.98 0.02 2 - 122 13 GLN HG2 H 2.46 0.02 2 - 123 13 GLN HG3 H 2.36 0.02 2 - 124 13 GLN HE21 H 7.21 0.02 2 - 125 13 GLN HE22 H 6.59 0.02 2 - 126 13 GLN CA C 58.99 0.15 1 - 127 13 GLN CB C 28.84 0.15 1 - 128 13 GLN CG C 33.62 0.15 1 - 129 13 GLN N N 118.79 0.15 1 - 130 13 GLN NE2 N 110.72 0.15 1 - 131 14 LEU H H 8.37 0.02 1 - 132 14 LEU HA H 4.03 0.02 1 - 133 14 LEU HB2 H 1.95 0.02 2 - 134 14 LEU HB3 H 1.26 0.02 2 - 135 14 LEU HG H 1.62 0.02 1 - 136 14 LEU HD1 H 0.87 0.02 2 - 137 14 LEU HD2 H 0.83 0.02 2 - 138 14 LEU CA C 58.06 0.15 1 - 139 14 LEU CB C 42.65 0.15 1 - 140 14 LEU CG C 27.12 0.15 1 - 141 14 LEU CD1 C 24.33 0.15 2 - 142 14 LEU CD2 C 26.45 0.15 2 - 143 14 LEU N N 120.26 0.15 1 - 144 15 GLU H H 8.60 0.02 1 - 145 15 GLU HA H 3.93 0.02 1 - 146 15 GLU HB2 H 2.27 0.02 1 - 147 15 GLU HB3 H 2.27 0.02 1 - 148 15 GLU HG2 H 2.32 0.02 2 - 149 15 GLU HG3 H 2.17 0.02 2 - 150 15 GLU CA C 58.99 0.15 1 - 151 15 GLU CB C 28.84 0.15 1 - 152 15 GLU CG C 35.48 0.15 1 - 153 15 GLU N N 119.34 0.15 1 - 154 16 HIS H H 8.12 0.02 1 - 155 16 HIS HA H 4.43 0.02 1 - 156 16 HIS HB2 H 3.39 0.02 2 - 157 16 HIS HB3 H 3.36 0.02 2 - 158 16 HIS CA C 57.93 0.15 1 - 159 16 HIS CB C 28.18 0.15 1 - 160 16 HIS N N 119.17 0.15 1 - 161 17 LEU H H 8.50 0.02 1 - 162 17 LEU HA H 4.03 0.02 1 - 163 17 LEU HB2 H 2.26 0.02 2 - 164 17 LEU HB3 H 1.60 0.02 2 - 165 17 LEU HG H 1.62 0.02 1 - 166 17 LEU HD1 H 0.87 0.02 2 - 167 17 LEU HD2 H 0.86 0.02 2 - 168 17 LEU CA C 58.33 0.15 1 - 169 17 LEU CB C 41.06 0.15 1 - 170 17 LEU CG C 27.12 0.15 1 - 171 17 LEU CD1 C 24.33 0.15 2 - 172 17 LEU CD2 C 23.53 0.15 2 - 173 17 LEU N N 122.94 0.15 1 - 174 18 LEU H H 8.58 0.02 1 - 175 18 LEU HA H 3.94 0.02 1 - 176 18 LEU HB2 H 2.06 0.02 2 - 177 18 LEU HB3 H 1.66 0.02 2 - 178 18 LEU HG H 1.62 0.02 1 - 179 18 LEU HD1 H 0.99 0.02 2 - 180 18 LEU HD2 H 0.92 0.02 2 - 181 18 LEU CA C 59.26 0.15 1 - 182 18 LEU CB C 41.86 0.15 1 - 183 18 LEU CG C 27.12 0.15 1 - 184 18 LEU CD1 C 25.39 0.15 2 - 185 18 LEU CD2 C 25.92 0.15 2 - 186 18 LEU N N 120.38 0.15 1 - 187 19 LEU H H 7.98 0.02 1 - 188 19 LEU HA H 4.15 0.02 1 - 189 19 LEU HB2 H 1.79 0.02 1 - 190 19 LEU HB3 H 1.79 0.02 1 - 191 19 LEU HG H 1.55 0.02 1 - 192 19 LEU HD1 H 0.97 0.02 2 - 193 19 LEU HD2 H 0.96 0.02 2 - 194 19 LEU CA C 57.27 0.15 1 - 195 19 LEU CB C 41.33 0.15 1 - 196 19 LEU CG C 27.12 0.15 1 - 197 19 LEU CD1 C 23.53 0.15 2 - 198 19 LEU CD2 C 23.80 0.15 2 - 199 19 LEU N N 119.47 0.15 1 - 200 20 ASP H H 8.17 0.02 1 - 201 20 ASP HA H 4.40 0.02 1 - 202 20 ASP CA C 57.93 0.15 1 - 203 20 ASP N N 119.21 0.15 1 - 204 21 LEU H H 8.40 0.02 1 - 205 21 LEU HA H 3.93 0.02 1 - 206 21 LEU HB2 H 2.05 0.02 2 - 207 21 LEU HB3 H 1.60 0.02 2 - 208 21 LEU HG H 1.62 0.02 1 - 209 21 LEU HD1 H 0.80 0.02 2 - 210 21 LEU HD2 H 0.66 0.02 2 - 211 21 LEU CA C 58.33 0.15 1 - 212 21 LEU CB C 42.12 0.15 1 - 213 21 LEU CG C 27.12 0.15 1 - 214 21 LEU CD1 C 26.45 0.15 2 - 215 21 LEU CD2 C 21.14 0.15 2 - 216 21 LEU N N 118.72 0.15 1 - 217 22 GLN H H 8.85 0.02 1 - 218 22 GLN HA H 3.92 0.02 1 - 219 22 GLN HB2 H 1.97 0.02 1 - 220 22 GLN HB3 H 1.97 0.02 1 - 221 22 GLN HG2 H 2.54 0.02 2 - 222 22 GLN HG3 H 2.32 0.02 2 - 223 22 GLN HE21 H 7.04 0.02 2 - 224 22 GLN HE22 H 6.65 0.02 2 - 225 22 GLN CA C 59.39 0.15 1 - 226 22 GLN CB C 28.84 0.15 1 - 227 22 GLN CG C 34.16 0.15 1 - 228 22 GLN N N 118.86 0.15 1 - 229 22 GLN NE2 N 111.25 0.15 1 - 230 23 MET H H 8.63 0.02 1 - 231 23 MET HA H 4.15 0.02 1 - 232 23 MET HB2 H 2.42 0.02 2 - 233 23 MET HB3 H 2.14 0.02 2 - 234 23 MET HG2 H 2.87 0.02 2 - 235 23 MET HG3 H 2.58 0.02 2 - 236 23 MET HE H 1.82 0.02 1 - 237 23 MET CA C 59.26 0.15 1 - 238 23 MET CB C 33.23 0.15 1 - 239 23 MET CG C 32.30 0.15 1 - 240 23 MET CE C 17.42 0.15 1 - 241 23 MET N N 119.62 0.15 1 - 242 24 ILE H H 7.72 0.02 1 - 243 24 ILE HA H 3.68 0.02 1 - 244 24 ILE HB H 1.96 0.02 1 - 245 24 ILE HG12 H 2.23 0.02 2 - 246 24 ILE HG13 H 0.74 0.02 2 - 247 24 ILE HG2 H 0.87 0.02 1 - 248 24 ILE HD1 H 0.78 0.02 1 - 249 24 ILE CA C 65.90 0.15 1 - 250 24 ILE CB C 38.01 0.15 1 - 251 24 ILE CG1 C 29.11 0.15 1 - 252 24 ILE CG2 C 19.02 0.15 1 - 253 24 ILE CD1 C 13.44 0.15 1 - 254 24 ILE N N 119.49 0.15 1 - 255 25 LEU H H 8.18 0.02 1 - 256 25 LEU HA H 3.84 0.02 1 - 257 25 LEU HB2 H 1.95 0.02 2 - 258 25 LEU HB3 H 1.43 0.02 2 - 259 25 LEU HG H 1.55 0.02 1 - 260 25 LEU HD1 H 0.91 0.02 2 - 261 25 LEU HD2 H 0.87 0.02 2 - 262 25 LEU CA C 58.20 0.15 1 - 263 25 LEU CB C 41.59 0.15 1 - 264 25 LEU CG C 27.12 0.15 1 - 265 25 LEU CD1 C 22.73 0.15 2 - 266 25 LEU CD2 C 26.19 0.15 2 - 267 25 LEU N N 120.43 0.15 1 - 268 26 ASN H H 8.78 0.02 1 - 269 26 ASN HA H 4.40 0.02 1 - 270 26 ASN HB2 H 2.85 0.02 1 - 271 26 ASN HB3 H 2.85 0.02 1 - 272 26 ASN HD21 H 7.51 0.02 2 - 273 26 ASN HD22 H 6.93 0.02 2 - 274 26 ASN CA C 55.54 0.15 1 - 275 26 ASN CB C 38.41 0.15 1 - 276 26 ASN N N 116.13 0.15 1 - 277 26 ASN ND2 N 112.67 0.15 1 - 278 27 GLY H H 7.73 0.02 1 - 279 27 GLY HA2 H 3.85 0.02 2 - 280 27 GLY HA3 H 3.23 0.02 2 - 281 27 GLY CA C 46.37 0.15 1 - 282 27 GLY N N 106.39 0.15 1 - 283 28 ILE H H 7.77 0.02 1 - 284 28 ILE HA H 4.14 0.02 1 - 285 28 ILE HB H 1.91 0.02 1 - 286 28 ILE HG12 H 1.57 0.02 2 - 287 28 ILE HG13 H 1.29 0.02 2 - 288 28 ILE HG2 H 0.83 0.02 1 - 289 28 ILE HD1 H 0.66 0.02 1 - 290 28 ILE CA C 62.31 0.15 1 - 291 28 ILE CB C 38.54 0.15 1 - 292 28 ILE CG1 C 27.78 0.15 1 - 293 28 ILE CG2 C 17.16 0.15 1 - 294 28 ILE CD1 C 13.70 0.15 1 - 295 28 ILE N N 116.22 0.15 1 - 296 29 ASN H H 8.19 0.02 1 - 297 29 ASN HA H 4.75 0.02 1 - 298 29 ASN HB2 H 2.86 0.02 2 - 299 29 ASN HB3 H 2.62 0.02 2 - 300 29 ASN HD21 H 7.37 0.02 2 - 301 29 ASN HD22 H 6.50 0.02 2 - 302 29 ASN CA C 53.55 0.15 1 - 303 29 ASN CB C 38.54 0.15 1 - 304 29 ASN N N 119.07 0.15 1 - 305 29 ASN ND2 N 110.33 0.15 1 - 306 30 ASN H H 7.76 0.02 1 - 307 30 ASN HA H 4.73 0.02 1 - 308 30 ASN HB2 H 2.72 0.02 1 - 309 30 ASN HB3 H 2.72 0.02 1 - 310 30 ASN HD21 H 7.42 0.02 2 - 311 30 ASN HD22 H 6.77 0.02 2 - 312 30 ASN CA C 53.28 0.15 1 - 313 30 ASN CB C 39.73 0.15 1 - 314 30 ASN N N 116.96 0.15 1 - 315 30 ASN ND2 N 113.26 0.15 1 - 316 31 TYR H H 7.87 0.02 1 - 317 31 TYR HA H 4.52 0.02 1 - 318 31 TYR HB2 H 3.12 0.02 2 - 319 31 TYR HB3 H 3.00 0.02 2 - 320 31 TYR CA C 57.80 0.15 1 - 321 31 TYR CB C 38.41 0.15 1 - 322 31 TYR N N 120.68 0.15 1 - 323 32 LYS H H 8.14 0.02 1 - 324 32 LYS HA H 4.21 0.02 1 - 325 32 LYS HB2 H 1.86 0.02 2 - 326 32 LYS HB3 H 1.68 0.02 2 - 327 32 LYS HG2 H 1.27 0.02 1 - 328 32 LYS HG3 H 1.27 0.02 1 - 329 32 LYS HD2 H 1.66 0.02 1 - 330 32 LYS HD3 H 1.66 0.02 1 - 331 32 LYS HE2 H 2.96 0.02 1 - 332 32 LYS HE3 H 2.96 0.02 1 - 333 32 LYS CA C 56.07 0.15 1 - 334 32 LYS CB C 31.50 0.15 1 - 335 32 LYS CG C 24.86 0.15 1 - 336 32 LYS CD C 29.11 0.15 1 - 337 32 LYS CE C 42.26 0.15 1 - 338 32 LYS N N 121.27 0.15 1 - 339 33 ASN H H 7.80 0.02 1 - 340 33 ASN HA H 4.96 0.02 1 - 341 33 ASN HB2 H 2.91 0.02 2 - 342 33 ASN HB3 H 2.71 0.02 2 - 343 33 ASN HD21 H 8.07 0.02 2 - 344 33 ASN HD22 H 6.83 0.02 2 - 345 33 ASN CA C 50.89 0.15 1 - 346 33 ASN CB C 39.73 0.15 1 - 347 33 ASN N N 119.81 0.15 1 - 348 33 ASN ND2 N 113.84 0.15 1 - 349 34 PRO HA H 4.50 0.02 1 - 350 34 PRO HB2 H 2.41 0.02 2 - 351 34 PRO HB3 H 2.02 0.02 2 - 352 34 PRO HG2 H 2.05 0.02 1 - 353 34 PRO HG3 H 2.05 0.02 1 - 354 34 PRO HD2 H 3.96 0.02 2 - 355 34 PRO HD3 H 3.87 0.02 2 - 356 34 PRO CA C 64.30 0.15 1 - 357 34 PRO CB C 32.30 0.15 1 - 358 34 PRO CG C 27.12 0.15 1 - 359 34 PRO CD C 51.15 0.15 1 - 360 35 LYS H H 8.12 0.02 1 - 361 35 LYS HA H 4.45 0.02 1 - 362 35 LYS HB2 H 1.86 0.02 1 - 363 35 LYS HB3 H 1.86 0.02 1 - 364 35 LYS HG2 H 1.42 0.02 1 - 365 35 LYS HG3 H 1.42 0.02 1 - 366 35 LYS HD2 H 1.66 0.02 1 - 367 35 LYS HD3 H 1.66 0.02 1 - 368 35 LYS HE2 H 3.03 0.02 1 - 369 35 LYS HE3 H 3.03 0.02 1 - 370 35 LYS CA C 56.34 0.15 1 - 371 35 LYS CB C 32.30 0.15 1 - 372 35 LYS CG C 24.86 0.15 1 - 373 35 LYS CD C 29.11 0.15 1 - 374 35 LYS CE C 42.65 0.15 1 - 375 35 LYS N N 116.85 0.15 1 - 376 36 LEU H H 7.73 0.02 1 - 377 36 LEU HA H 4.24 0.02 1 - 378 36 LEU HB2 H 1.92 0.02 2 - 379 36 LEU HB3 H 1.76 0.02 2 - 380 36 LEU HG H 1.75 0.02 1 - 381 36 LEU HD1 H 0.96 0.02 2 - 382 36 LEU HD2 H 0.95 0.02 2 - 383 36 LEU CA C 57.93 0.15 1 - 384 36 LEU CB C 41.59 0.15 1 - 385 36 LEU CG C 27.12 0.15 1 - 386 36 LEU CD1 C 24.86 0.15 2 - 387 36 LEU CD2 C 22.73 0.15 2 - 388 36 LEU N N 122.02 0.15 1 - 389 37 THR H H 8.03 0.02 1 - 390 37 THR HA H 3.93 0.02 1 - 391 37 THR HB H 4.22 0.02 1 - 392 37 THR HG2 H 1.27 0.02 1 - 393 37 THR CA C 65.90 0.15 1 - 394 37 THR CB C 68.42 0.15 1 - 395 37 THR CG2 C 21.41 0.15 1 - 396 37 THR N N 111.74 0.15 1 - 397 38 ARG H H 7.71 0.02 1 - 398 38 ARG HA H 4.24 0.02 1 - 399 38 ARG HB2 H 1.97 0.02 1 - 400 38 ARG HB3 H 1.97 0.02 1 - 401 38 ARG HG2 H 1.74 0.02 2 - 402 38 ARG HG3 H 1.63 0.02 2 - 403 38 ARG HD2 H 3.26 0.02 2 - 404 38 ARG HD3 H 3.20 0.02 2 - 405 38 ARG CA C 57.93 0.15 1 - 406 38 ARG CB C 29.64 0.15 1 - 407 38 ARG CG C 27.12 0.15 1 - 408 38 ARG CD C 43.05 0.15 1 - 409 38 ARG N N 120.39 0.15 1 - 410 39 MET H H 8.38 0.02 1 - 411 39 MET HA H 4.15 0.02 1 - 412 39 MET HB2 H 2.44 0.02 2 - 413 39 MET HB3 H 2.13 0.02 2 - 414 39 MET HG2 H 2.73 0.02 2 - 415 39 MET HG3 H 2.54 0.02 2 - 416 39 MET HE H 1.97 0.02 1 - 417 39 MET CA C 59.26 0.15 1 - 418 39 MET CB C 33.49 0.15 1 - 419 39 MET CG C 32.69 0.15 1 - 420 39 MET CE C 17.16 0.15 1 - 421 39 MET N N 119.60 0.15 1 - 422 40 LEU H H 8.03 0.02 1 - 423 40 LEU HA H 4.57 0.02 1 - 424 40 LEU HB2 H 1.93 0.02 2 - 425 40 LEU HB3 H 1.77 0.02 2 - 426 40 LEU HG H 1.62 0.02 1 - 427 40 LEU HD1 H 0.93 0.02 2 - 428 40 LEU HD2 H 0.92 0.02 2 - 429 40 LEU CA C 56.20 0.15 1 - 430 40 LEU CB C 41.33 0.15 1 - 431 40 LEU CG C 27.12 0.15 1 - 432 40 LEU CD1 C 25.92 0.15 2 - 433 40 LEU CD2 C 23.80 0.15 2 - 434 40 LEU N N 117.27 0.15 1 - 435 41 THR H H 7.62 0.02 1 - 436 41 THR HA H 4.23 0.02 1 - 437 41 THR HB H 4.20 0.02 1 - 438 41 THR HG2 H 1.25 0.02 1 - 439 41 THR CA C 62.98 0.15 1 - 440 41 THR CB C 70.01 0.15 1 - 441 41 THR CG2 C 20.88 0.15 1 - 442 41 THR N N 108.83 0.15 1 - 443 42 PHE H H 7.03 0.02 1 - 444 42 PHE HA H 4.23 0.02 1 - 445 42 PHE HB2 H 2.98 0.02 2 - 446 42 PHE HB3 H 2.83 0.02 2 - 447 42 PHE CA C 58.86 0.15 1 - 448 42 PHE CB C 39.73 0.15 1 - 449 42 PHE N N 121.49 0.15 1 - 450 43 LYS H H 8.31 0.02 1 - 451 43 LYS HA H 4.42 0.02 1 - 452 43 LYS HB2 H 1.56 0.02 2 - 453 43 LYS HB3 H 1.37 0.02 2 - 454 43 LYS HG2 H 1.38 0.02 1 - 455 43 LYS HG3 H 1.38 0.02 1 - 456 43 LYS HD2 H 1.66 0.02 1 - 457 43 LYS HD3 H 1.66 0.02 1 - 458 43 LYS HE2 H 2.91 0.02 1 - 459 43 LYS HE3 H 2.91 0.02 1 - 460 43 LYS CA C 55.67 0.15 1 - 461 43 LYS CB C 33.36 0.15 1 - 462 43 LYS CG C 24.86 0.15 1 - 463 43 LYS CD C 29.11 0.15 1 - 464 43 LYS CE C 42.26 0.15 1 - 465 43 LYS N N 123.93 0.15 1 - 466 44 PHE H H 9.02 0.02 1 - 467 44 PHE HA H 4.07 0.02 1 - 468 44 PHE HB2 H 2.57 0.02 1 - 469 44 PHE HB3 H 2.57 0.02 1 - 470 44 PHE CA C 57.53 0.15 1 - 471 44 PHE CB C 41.33 0.15 1 - 472 44 PHE N N 121.13 0.15 1 - 473 45 TYR H H 7.68 0.02 1 - 474 45 TYR HA H 4.81 0.02 1 - 475 45 TYR HB2 H 2.44 0.02 2 - 476 45 TYR HB3 H 2.05 0.02 2 - 477 45 TYR CA C 57.40 0.15 1 - 478 45 TYR CB C 39.60 0.15 1 - 479 45 TYR N N 119.63 0.15 1 - 480 46 MET H H 9.75 0.02 1 - 481 46 MET HA H 5.28 0.02 1 - 482 46 MET HB2 H 2.03 0.02 2 - 483 46 MET HB3 H 1.97 0.02 2 - 484 46 MET HG2 H 2.57 0.02 1 - 485 46 MET HG3 H 2.57 0.02 1 - 486 46 MET HE H 2.04 0.02 1 - 487 46 MET CA C 51.42 0.15 1 - 488 46 MET CB C 33.76 0.15 1 - 489 46 MET CG C 32.56 0.15 1 - 490 46 MET CE C 17.02 0.15 1 - 491 46 MET N N 122.22 0.15 1 - 492 47 PRO HA H 4.75 0.02 1 - 493 47 PRO HB2 H 1.83 0.02 1 - 494 47 PRO HB3 H 1.83 0.02 1 - 495 47 PRO HG2 H 1.65 0.02 2 - 496 47 PRO HG3 H 1.50 0.02 2 - 497 47 PRO HD2 H 4.10 0.02 2 - 498 47 PRO HD3 H 3.56 0.02 2 - 499 47 PRO CA C 62.05 0.15 1 - 500 47 PRO CB C 31.90 0.15 1 - 501 47 PRO CG C 27.25 0.15 1 - 502 47 PRO CD C 49.43 0.15 1 - 503 48 LYS H H 8.72 0.02 1 - 504 48 LYS HA H 3.85 0.02 1 - 505 48 LYS HB2 H 1.66 0.02 2 - 506 48 LYS HB3 H 1.46 0.02 2 - 507 48 LYS HG2 H 1.34 0.02 1 - 508 48 LYS HG3 H 1.34 0.02 1 - 509 48 LYS HD2 H 1.61 0.02 2 - 510 48 LYS HD3 H 1.52 0.02 2 - 511 48 LYS HE2 H 2.94 0.02 1 - 512 48 LYS HE3 H 2.94 0.02 1 - 513 48 LYS CA C 59.26 0.15 1 - 514 48 LYS CB C 32.56 0.15 1 - 515 48 LYS CG C 25.66 0.15 1 - 516 48 LYS CD C 29.51 0.15 1 - 517 48 LYS CE C 42.26 0.15 1 - 518 48 LYS N N 123.74 0.15 1 - 519 49 LYS H H 7.70 0.02 1 - 520 49 LYS HA H 4.14 0.02 1 - 521 49 LYS HB2 H 1.53 0.02 2 - 522 49 LYS HB3 H 1.42 0.02 2 - 523 49 LYS HG2 H 1.17 0.02 1 - 524 49 LYS HG3 H 1.17 0.02 1 - 525 49 LYS HD2 H 1.63 0.02 1 - 526 49 LYS HD3 H 1.63 0.02 1 - 527 49 LYS HE2 H 2.95 0.02 1 - 528 49 LYS HE3 H 2.95 0.02 1 - 529 49 LYS CA C 55.27 0.15 1 - 530 49 LYS CB C 34.69 0.15 1 - 531 49 LYS CG C 24.73 0.15 1 - 532 49 LYS CD C 29.11 0.15 1 - 533 49 LYS CE C 42.26 0.15 1 - 534 49 LYS N N 115.54 0.15 1 - 535 50 ALA H H 8.29 0.02 1 - 536 50 ALA HA H 4.44 0.02 1 - 537 50 ALA HB H 0.71 0.02 1 - 538 50 ALA CA C 51.29 0.15 1 - 539 50 ALA CB C 17.69 0.15 1 - 540 50 ALA N N 126.41 0.15 1 - 541 51 THR H H 9.96 0.02 1 - 542 51 THR HA H 4.67 0.02 1 - 543 51 THR HB H 4.40 0.02 1 - 544 51 THR HG2 H 1.10 0.02 1 - 545 51 THR CA C 62.18 0.15 1 - 546 51 THR CB C 71.34 0.15 1 - 547 51 THR CG2 C 21.14 0.15 1 - 548 51 THR N N 115.71 0.15 1 - 549 52 GLU H H 9.07 0.02 1 - 550 52 GLU HA H 4.81 0.02 1 - 551 52 GLU HB2 H 2.27 0.02 2 - 552 52 GLU HB3 H 1.35 0.02 2 - 553 52 GLU HG2 H 2.12 0.02 2 - 554 52 GLU HG3 H 2.05 0.02 2 - 555 52 GLU CA C 54.48 0.15 1 - 556 52 GLU CB C 33.76 0.15 1 - 557 52 GLU CG C 35.48 0.15 1 - 558 52 GLU N N 123.39 0.15 1 - 559 53 LEU H H 8.89 0.02 1 - 560 53 LEU HA H 4.09 0.02 1 - 561 53 LEU HB2 H 1.83 0.02 2 - 562 53 LEU HB3 H 1.56 0.02 2 - 563 53 LEU HG H 1.87 0.02 1 - 564 53 LEU HD1 H 1.02 0.02 2 - 565 53 LEU HD2 H 0.95 0.02 2 - 566 53 LEU CA C 58.99 0.15 1 - 567 53 LEU CB C 40.53 0.15 1 - 568 53 LEU CG C 27.12 0.15 1 - 569 53 LEU CD1 C 25.39 0.15 2 - 570 53 LEU CD2 C 23.80 0.15 2 - 571 53 LEU N N 121.78 0.15 1 - 572 54 LYS H H 8.40 0.02 1 - 573 54 LYS HA H 4.26 0.02 1 - 574 54 LYS HB2 H 1.59 0.02 1 - 575 54 LYS HB3 H 1.59 0.02 1 - 576 54 LYS HG2 H 0.80 0.02 2 - 577 54 LYS HG3 H 0.41 0.02 2 - 578 54 LYS HD2 H 1.33 0.02 2 - 579 54 LYS HD3 H 1.26 0.02 2 - 580 54 LYS HE2 H 2.57 0.02 1 - 581 54 LYS HE3 H 2.57 0.02 1 - 582 54 LYS CA C 58.06 0.15 1 - 583 54 LYS CB C 30.84 0.15 1 - 584 54 LYS CG C 23.53 0.15 1 - 585 54 LYS CD C 29.37 0.15 1 - 586 54 LYS CE C 41.46 0.15 1 - 587 54 LYS N N 115.22 0.15 1 - 588 55 HIS H H 7.93 0.02 1 - 589 55 HIS HA H 4.56 0.02 1 - 590 55 HIS HB2 H 3.52 0.02 2 - 591 55 HIS HB3 H 3.42 0.02 2 - 592 55 HIS CA C 58.06 0.15 1 - 593 55 HIS CB C 30.70 0.15 1 - 594 55 HIS N N 119.03 0.15 1 - 595 56 LEU H H 8.48 0.02 1 - 596 56 LEU HA H 3.83 0.02 1 - 597 56 LEU HB2 H 2.03 0.02 2 - 598 56 LEU HB3 H 1.42 0.02 2 - 599 56 LEU HG H 1.55 0.02 1 - 600 56 LEU HD1 H 1.02 0.02 2 - 601 56 LEU HD2 H 0.71 0.02 2 - 602 56 LEU CA C 57.27 0.15 1 - 603 56 LEU CB C 41.59 0.15 1 - 604 56 LEU CG C 27.12 0.15 1 - 605 56 LEU CD1 C 27.25 0.15 2 - 606 56 LEU CD2 C 24.33 0.15 2 - 607 56 LEU N N 120.23 0.15 1 - 608 57 GLN H H 8.00 0.02 1 - 609 57 GLN HA H 3.91 0.02 1 - 610 57 GLN HB2 H 1.94 0.02 1 - 611 57 GLN HB3 H 1.94 0.02 1 - 612 57 GLN HG2 H 2.54 0.02 1 - 613 57 GLN HG3 H 2.54 0.02 1 - 614 57 GLN HE21 H 7.57 0.02 2 - 615 57 GLN HE22 H 6.88 0.02 2 - 616 57 GLN CA C 58.99 0.15 1 - 617 57 GLN CB C 29.24 0.15 1 - 618 57 GLN CG C 34.16 0.15 1 - 619 57 GLN N N 121.65 0.15 1 - 620 57 GLN NE2 N 114.04 0.15 1 - 621 58 CYS H H 8.14 0.02 1 - 622 58 CYS HA H 4.77 0.02 1 - 623 58 CYS HB2 H 3.48 0.02 1 - 624 58 CYS HB3 H 3.48 0.02 1 - 625 58 CYS CA C 56.34 0.15 1 - 626 58 CYS N N 113.92 0.15 1 - 627 59 LEU H H 6.90 0.02 1 - 628 59 LEU HA H 3.88 0.02 1 - 629 59 LEU HB2 H 1.18 0.02 2 - 630 59 LEU HB3 H -0.93 0.02 2 - 631 59 LEU HG H 0.82 0.02 1 - 632 59 LEU HD1 H 0.22 0.02 2 - 633 59 LEU HD2 H 0.06 0.02 2 - 634 59 LEU CA C 57.27 0.15 1 - 635 59 LEU CB C 39.47 0.15 1 - 636 59 LEU CG C 27.12 0.15 1 - 637 59 LEU CD1 C 25.13 0.15 2 - 638 59 LEU CD2 C 21.94 0.15 2 - 639 59 LEU N N 123.13 0.15 1 - 640 60 GLU H H 7.65 0.02 1 - 641 60 GLU HA H 3.67 0.02 1 - 642 60 GLU HB2 H 2.02 0.02 1 - 643 60 GLU HB3 H 2.02 0.02 1 - 644 60 GLU HG2 H 2.04 0.02 1 - 645 60 GLU HG3 H 2.04 0.02 1 - 646 60 GLU CA C 58.99 0.15 1 - 647 60 GLU CB C 29.64 0.15 1 - 648 60 GLU CG C 35.22 0.15 1 - 649 60 GLU N N 118.73 0.15 1 - 650 61 GLU H H 7.86 0.02 1 - 651 61 GLU HA H 4.16 0.02 1 - 652 61 GLU HB2 H 2.34 0.02 2 - 653 61 GLU HB3 H 2.28 0.02 2 - 654 61 GLU HG2 H 2.81 0.02 2 - 655 61 GLU HG3 H 2.51 0.02 2 - 656 61 GLU CA C 58.86 0.15 1 - 657 61 GLU CB C 29.64 0.15 1 - 658 61 GLU CG C 36.41 0.15 1 - 659 61 GLU N N 114.76 0.15 1 - 660 62 GLU H H 7.60 0.02 1 - 661 62 GLU HA H 4.73 0.02 1 - 662 62 GLU HB2 H 2.78 0.02 2 - 663 62 GLU HB3 H 2.27 0.02 2 - 664 62 GLU HG2 H 3.11 0.02 2 - 665 62 GLU HG3 H 2.69 0.02 2 - 666 62 GLU CA C 54.61 0.15 1 - 667 62 GLU CB C 31.10 0.15 1 - 668 62 GLU CG C 36.41 0.15 1 - 669 62 GLU N N 115.33 0.15 1 - 670 63 LEU H H 7.51 0.02 1 - 671 63 LEU HA H 4.16 0.02 1 - 672 63 LEU HB2 H 1.93 0.02 2 - 673 63 LEU HB3 H 1.40 0.02 2 - 674 63 LEU HG H 2.16 0.02 1 - 675 63 LEU HD1 H 0.89 0.02 2 - 676 63 LEU HD2 H 0.69 0.02 2 - 677 63 LEU CA C 57.93 0.15 1 - 678 63 LEU CB C 40.26 0.15 1 - 679 63 LEU CG C 25.92 0.15 1 - 680 63 LEU CD1 C 23.80 0.15 2 - 681 63 LEU CD2 C 21.67 0.15 2 - 682 63 LEU N N 119.71 0.15 1 - 683 64 LYS H H 8.46 0.02 1 - 684 64 LYS HA H 4.44 0.02 1 - 685 64 LYS HB2 H 1.92 0.02 1 - 686 64 LYS HB3 H 1.92 0.02 1 - 687 64 LYS HG2 H 1.42 0.02 1 - 688 64 LYS HG3 H 1.42 0.02 1 - 689 64 LYS HD2 H 1.66 0.02 1 - 690 64 LYS HD3 H 1.66 0.02 1 - 691 64 LYS HE2 H 2.95 0.02 1 - 692 64 LYS HE3 H 2.95 0.02 1 - 693 64 LYS CG C 24.86 0.15 1 - 694 64 LYS CD C 29.11 0.15 1 - 695 64 LYS CE C 42.26 0.15 1 - 696 64 LYS N N 119.20 0.15 1 - 697 65 PRO HA H 4.29 0.02 1 - 698 65 PRO HB2 H 2.02 0.02 2 - 699 65 PRO HB3 H 1.53 0.02 2 - 700 65 PRO HG2 H 2.12 0.02 2 - 701 65 PRO HG3 H 1.91 0.02 2 - 702 65 PRO HD2 H 3.63 0.02 2 - 703 65 PRO HD3 H 3.54 0.02 2 - 704 65 PRO CA C 65.50 0.15 1 - 705 65 PRO CB C 30.04 0.15 1 - 706 65 PRO CG C 27.52 0.15 1 - 707 65 PRO CD C 49.43 0.15 1 - 708 66 LEU H H 7.55 0.02 1 - 709 66 LEU HA H 4.04 0.02 1 - 710 66 LEU HB2 H 2.20 0.02 2 - 711 66 LEU HB3 H 1.66 0.02 2 - 712 66 LEU HG H 1.62 0.02 1 - 713 66 LEU HD1 H 0.83 0.02 2 - 714 66 LEU HD2 H 0.82 0.02 2 - 715 66 LEU CA C 58.99 0.15 1 - 716 66 LEU CB C 41.86 0.15 1 - 717 66 LEU CG C 27.12 0.15 1 - 718 66 LEU CD1 C 23.80 0.15 2 - 719 66 LEU CD2 C 25.39 0.15 2 - 720 66 LEU N N 117.96 0.15 1 - 721 67 GLU H H 8.39 0.02 1 - 722 67 GLU HA H 3.49 0.02 1 - 723 67 GLU HB2 H 2.32 0.02 2 - 724 67 GLU HB3 H 1.91 0.02 2 - 725 67 GLU HG2 H 2.21 0.02 2 - 726 67 GLU HG3 H 1.90 0.02 2 - 727 67 GLU CA C 60.32 0.15 1 - 728 67 GLU CB C 29.64 0.15 1 - 729 67 GLU CG C 35.75 0.15 1 - 730 67 GLU N N 120.36 0.15 1 - 731 68 GLU H H 7.82 0.02 1 - 732 68 GLU HA H 3.91 0.02 1 - 733 68 GLU HB2 H 2.27 0.02 2 - 734 68 GLU HB3 H 2.00 0.02 2 - 735 68 GLU HG2 H 2.55 0.02 2 - 736 68 GLU HG3 H 2.27 0.02 2 - 737 68 GLU CA C 58.99 0.15 1 - 738 68 GLU CB C 28.84 0.15 1 - 739 68 GLU CG C 35.75 0.15 1 - 740 68 GLU N N 117.18 0.15 1 - 741 69 VAL H H 7.85 0.02 1 - 742 69 VAL HA H 3.34 0.02 1 - 743 69 VAL HB H 2.00 0.02 1 - 744 69 VAL HG1 H 0.92 0.02 2 - 745 69 VAL HG2 H 0.66 0.02 2 - 746 69 VAL CA C 66.16 0.15 1 - 747 69 VAL CB C 30.97 0.15 1 - 748 69 VAL CG1 C 22.20 0.15 2 - 749 69 VAL CG2 C 23.00 0.15 2 - 750 69 VAL N N 119.17 0.15 1 - 751 70 LEU H H 8.17 0.02 1 - 752 70 LEU HA H 3.89 0.02 1 - 753 70 LEU HB2 H 1.88 0.02 2 - 754 70 LEU HB3 H 1.30 0.02 2 - 755 70 LEU HG H 1.94 0.02 1 - 756 70 LEU HD1 H 0.83 0.02 2 - 757 70 LEU HD2 H 0.75 0.02 2 - 758 70 LEU CA C 58.06 0.15 1 - 759 70 LEU CB C 41.06 0.15 1 - 760 70 LEU CG C 26.45 0.15 1 - 761 70 LEU CD1 C 24.86 0.15 2 - 762 70 LEU CD2 C 22.73 0.15 2 - 763 70 LEU N N 118.88 0.15 1 - 764 71 ASN H H 8.03 0.02 1 - 765 71 ASN HA H 4.54 0.02 1 - 766 71 ASN HB2 H 2.84 0.02 2 - 767 71 ASN HB3 H 2.79 0.02 2 - 768 71 ASN HD21 H 7.39 0.02 2 - 769 71 ASN HD22 H 6.97 0.02 2 - 770 71 ASN CA C 55.54 0.15 1 - 771 71 ASN CB C 38.27 0.15 1 - 772 71 ASN N N 117.37 0.15 1 - 773 71 ASN ND2 N 112.87 0.15 1 - 774 72 LEU H H 7.65 0.02 1 - 775 72 LEU HA H 4.26 0.02 1 - 776 72 LEU HB2 H 1.98 0.02 2 - 777 72 LEU HB3 H 1.56 0.02 2 - 778 72 LEU HG H 1.87 0.02 1 - 779 72 LEU HD1 H 0.94 0.02 2 - 780 72 LEU HD2 H 0.89 0.02 2 - 781 72 LEU CA C 56.34 0.15 1 - 782 72 LEU CB C 42.12 0.15 1 - 783 72 LEU CG C 27.12 0.15 1 - 784 72 LEU CD1 C 25.39 0.15 2 - 785 72 LEU CD2 C 22.73 0.15 2 - 786 72 LEU N N 119.39 0.15 1 - 787 73 ALA H H 7.55 0.02 1 - 788 73 ALA HA H 4.15 0.02 1 - 789 73 ALA HB H 1.26 0.02 1 - 790 73 ALA CA C 51.95 0.15 1 - 791 73 ALA CB C 19.02 0.15 1 - 792 73 ALA N N 120.36 0.15 1 - 793 74 GLN H H 7.65 0.02 1 - 794 74 GLN HA H 4.32 0.02 1 - 795 74 GLN HB2 H 2.17 0.02 2 - 796 74 GLN HB3 H 2.08 0.02 2 - 797 74 GLN HG2 H 2.46 0.02 1 - 798 74 GLN HG3 H 2.46 0.02 1 - 799 74 GLN HE21 H 7.48 0.02 2 - 800 74 GLN HE22 H 6.87 0.02 2 - 801 74 GLN CA C 56.60 0.15 1 - 802 74 GLN CB C 28.98 0.15 1 - 803 74 GLN CG C 34.02 0.15 1 - 804 74 GLN N N 117.61 0.15 1 - 805 74 GLN NE2 N 112.87 0.15 1 - 806 75 SER H H 8.51 0.02 1 - 807 75 SER HA H 4.44 0.02 1 - 808 75 SER N N 118.86 0.15 1 - 809 76 LYS HA H 4.25 0.02 1 - 810 76 LYS HB2 H 1.85 0.02 1 - 811 76 LYS HB3 H 1.85 0.02 1 - 812 76 LYS HG2 H 1.42 0.02 1 - 813 76 LYS HG3 H 1.42 0.02 1 - 814 76 LYS HD2 H 1.63 0.02 1 - 815 76 LYS HD3 H 1.63 0.02 1 - 816 76 LYS HE2 H 2.97 0.02 1 - 817 76 LYS HE3 H 2.97 0.02 1 - 818 76 LYS CA C 57.93 0.15 1 - 819 76 LYS CB C 31.77 0.15 1 - 820 76 LYS CG C 24.86 0.15 1 - 821 76 LYS CD C 29.11 0.15 1 - 822 76 LYS CE C 42.26 0.15 1 - 823 77 ASN H H 7.93 0.02 1 - 824 77 ASN HA H 4.54 0.02 1 - 825 77 ASN HB2 H 2.70 0.02 2 - 826 77 ASN HB3 H 2.48 0.02 2 - 827 77 ASN HD21 H 7.42 0.02 2 - 828 77 ASN HD22 H 6.83 0.02 2 - 829 77 ASN CA C 53.55 0.15 1 - 830 77 ASN CB C 38.54 0.15 1 - 831 77 ASN N N 115.50 0.15 1 - 832 77 ASN ND2 N 113.06 0.15 1 - 833 78 PHE H H 7.57 0.02 1 - 834 78 PHE HA H 4.63 0.02 1 - 835 78 PHE HB2 H 3.25 0.02 2 - 836 78 PHE HB3 H 2.97 0.02 2 - 837 78 PHE CA C 57.27 0.15 1 - 838 78 PHE CB C 40.53 0.15 1 - 839 78 PHE N N 119.71 0.15 1 - 840 79 HIS H H 8.18 0.02 1 - 841 79 HIS HA H 4.62 0.02 1 - 842 79 HIS HB2 H 3.27 0.02 2 - 843 79 HIS HB3 H 3.15 0.02 2 - 844 79 HIS CA C 56.34 0.15 1 - 845 79 HIS CB C 28.98 0.15 1 - 846 79 HIS N N 119.21 0.15 1 - 847 80 LEU H H 7.08 0.02 1 - 848 80 LEU HA H 4.37 0.02 1 - 849 80 LEU HB2 H 1.33 0.02 2 - 850 80 LEU HB3 H 1.22 0.02 2 - 851 80 LEU HG H 1.38 0.02 1 - 852 80 LEU HD1 H 0.79 0.02 2 - 853 80 LEU HD2 H 0.81 0.02 2 - 854 80 LEU CA C 53.81 0.15 1 - 855 80 LEU CB C 43.72 0.15 1 - 856 80 LEU CG C 27.12 0.15 1 - 857 80 LEU CD1 C 23.53 0.15 2 - 858 80 LEU CD2 C 25.39 0.15 2 - 859 80 LEU N N 119.13 0.15 1 - 860 81 ARG H H 8.52 0.02 1 - 861 81 ARG HA H 4.57 0.02 1 - 862 81 ARG HB2 H 1.87 0.02 2 - 863 81 ARG HB3 H 1.83 0.02 2 - 864 81 ARG HG2 H 1.74 0.02 1 - 865 81 ARG HG3 H 1.74 0.02 1 - 866 81 ARG HD2 H 3.22 0.02 1 - 867 81 ARG HD3 H 3.22 0.02 1 - 868 81 ARG CB C 29.64 0.15 1 - 869 81 ARG CG C 27.12 0.15 1 - 870 81 ARG CD C 43.45 0.15 1 - 871 81 ARG N N 121.27 0.15 1 - 872 82 PRO HA H 3.84 0.02 1 - 873 82 PRO HB2 H 2.03 0.02 2 - 874 82 PRO HB3 H 1.96 0.02 2 - 875 82 PRO HG2 H 2.09 0.02 2 - 876 82 PRO HG3 H 1.43 0.02 2 - 877 82 PRO HD2 H 3.96 0.02 2 - 878 82 PRO HD3 H 3.82 0.02 2 - 879 82 PRO CA C 66.30 0.15 1 - 880 82 PRO CB C 32.30 0.15 1 - 881 82 PRO CG C 27.78 0.15 1 - 882 82 PRO CD C 50.36 0.15 1 - 883 83 ARG H H 8.45 0.02 1 - 884 83 ARG HA H 3.94 0.02 1 - 885 83 ARG HB2 H 1.87 0.02 2 - 886 83 ARG HB3 H 1.66 0.02 2 - 887 83 ARG HG2 H 1.60 0.02 1 - 888 83 ARG HG3 H 1.60 0.02 1 - 889 83 ARG HD2 H 3.13 0.02 1 - 890 83 ARG HD3 H 3.13 0.02 1 - 891 83 ARG CA C 58.99 0.15 1 - 892 83 ARG CB C 30.44 0.15 1 - 893 83 ARG CG C 26.32 0.15 1 - 894 83 ARG CD C 43.45 0.15 1 - 895 83 ARG N N 115.34 0.15 1 - 896 84 ASP H H 7.23 0.02 1 - 897 84 ASP HA H 4.42 0.02 1 - 898 84 ASP HB2 H 2.99 0.02 2 - 899 84 ASP HB3 H 2.73 0.02 2 - 900 84 ASP CA C 57.27 0.15 1 - 901 84 ASP CB C 40.00 0.15 1 - 902 84 ASP N N 118.91 0.15 1 - 903 85 LEU H H 7.70 0.02 1 - 904 85 LEU HA H 4.03 0.02 1 - 905 85 LEU HB2 H 1.70 0.02 2 - 906 85 LEU HB3 H 1.34 0.02 2 - 907 85 LEU HG H 1.62 0.02 1 - 908 85 LEU HD1 H 0.87 0.02 2 - 909 85 LEU HD2 H 0.86 0.02 2 - 910 85 LEU CA C 58.06 0.15 1 - 911 85 LEU CB C 42.12 0.15 1 - 912 85 LEU CG C 27.12 0.15 1 - 913 85 LEU CD1 C 24.33 0.15 2 - 914 85 LEU CD2 C 23.53 0.15 2 - 915 85 LEU N N 121.71 0.15 1 - 916 86 ILE H H 8.37 0.02 1 - 917 86 ILE HA H 3.63 0.02 1 - 918 86 ILE HB H 2.03 0.02 1 - 919 86 ILE HG12 H 1.57 0.02 2 - 920 86 ILE HG13 H 1.28 0.02 2 - 921 86 ILE HG2 H 0.90 0.02 1 - 922 86 ILE HD1 H 0.69 0.02 1 - 923 86 ILE CA C 62.71 0.15 1 - 924 86 ILE CB C 35.35 0.15 1 - 925 86 ILE CG1 C 28.05 0.15 1 - 926 86 ILE CG2 C 17.69 0.15 1 - 927 86 ILE CD1 C 9.72 0.15 1 - 928 86 ILE N N 118.21 0.15 1 - 929 87 SER H H 8.00 0.02 1 - 930 87 SER HA H 4.25 0.02 1 - 931 87 SER HB2 H 3.99 0.02 1 - 932 87 SER HB3 H 3.99 0.02 1 - 933 87 SER CA C 61.65 0.15 1 - 934 87 SER CB C 62.84 0.15 1 - 935 87 SER N N 115.01 0.15 1 - 936 88 ASN H H 7.76 0.02 1 - 937 88 ASN HA H 4.43 0.02 1 - 938 88 ASN HB2 H 3.00 0.02 2 - 939 88 ASN HB3 H 2.77 0.02 2 - 940 88 ASN HD21 H 7.65 0.02 2 - 941 88 ASN HD22 H 6.90 0.02 2 - 942 88 ASN CA C 57.66 0.15 1 - 943 88 ASN CB C 38.54 0.15 1 - 944 88 ASN N N 119.52 0.15 1 - 945 88 ASN ND2 N 112.09 0.15 1 - 946 89 ILE H H 8.13 0.02 1 - 947 89 ILE HA H 3.46 0.02 1 - 948 89 ILE HB H 1.84 0.02 1 - 949 89 ILE HG12 H 2.06 0.02 2 - 950 89 ILE HG13 H 0.83 0.02 2 - 951 89 ILE HG2 H 0.70 0.02 1 - 952 89 ILE HD1 H 0.65 0.02 1 - 953 89 ILE CA C 66.16 0.15 1 - 954 89 ILE CB C 38.27 0.15 1 - 955 89 ILE CG1 C 29.64 0.15 1 - 956 89 ILE CG2 C 17.16 0.15 1 - 957 89 ILE CD1 C 13.44 0.15 1 - 958 89 ILE N N 119.13 0.15 1 - 959 90 ASN H H 8.50 0.02 1 - 960 90 ASN HA H 4.11 0.02 1 - 961 90 ASN HB2 H 3.00 0.02 2 - 962 90 ASN HB3 H 2.75 0.02 2 - 963 90 ASN HD21 H 7.46 0.02 2 - 964 90 ASN HD22 H 6.90 0.02 2 - 965 90 ASN CA C 57.27 0.15 1 - 966 90 ASN CB C 39.33 0.15 1 - 967 90 ASN N N 117.32 0.15 1 - 968 90 ASN ND2 N 114.23 0.15 1 - 969 91 VAL H H 7.93 0.02 1 - 970 91 VAL HA H 3.63 0.02 1 - 971 91 VAL HB H 2.20 0.02 1 - 972 91 VAL HG1 H 1.11 0.02 2 - 973 91 VAL HG2 H 0.97 0.02 2 - 974 91 VAL CA C 66.43 0.15 1 - 975 91 VAL CB C 31.50 0.15 1 - 976 91 VAL CG1 C 22.20 0.15 2 - 977 91 VAL CG2 C 20.61 0.15 2 - 978 91 VAL N N 116.71 0.15 1 - 979 92 ILE H H 7.69 0.02 1 - 980 92 ILE HA H 3.69 0.02 1 - 981 92 ILE HB H 1.83 0.02 1 - 982 92 ILE HG12 H 1.80 0.02 2 - 983 92 ILE HG13 H 0.98 0.02 2 - 984 92 ILE HG2 H 0.90 0.02 1 - 985 92 ILE HD1 H 0.72 0.02 1 - 986 92 ILE CA C 65.63 0.15 1 - 987 92 ILE CB C 38.27 0.15 1 - 988 92 ILE CG1 C 28.98 0.15 1 - 989 92 ILE CG2 C 19.02 0.15 1 - 990 92 ILE CD1 C 13.44 0.15 1 - 991 92 ILE N N 120.67 0.15 1 - 992 93 VAL H H 8.68 0.02 1 - 993 93 VAL HA H 3.42 0.02 1 - 994 93 VAL HB H 2.20 0.02 1 - 995 93 VAL HG1 H 0.94 0.02 2 - 996 93 VAL HG2 H 0.83 0.02 2 - 997 93 VAL CA C 67.62 0.15 1 - 998 93 VAL CB C 30.70 0.15 1 - 999 93 VAL CG1 C 24.06 0.15 2 - 1000 93 VAL CG2 C 22.20 0.15 2 - 1001 93 VAL N N 118.76 0.15 1 - 1002 94 LEU H H 8.14 0.02 1 - 1003 94 LEU HA H 3.87 0.02 1 - 1004 94 LEU HB2 H 1.87 0.02 2 - 1005 94 LEU HB3 H 1.46 0.02 2 - 1006 94 LEU HG H 1.62 0.02 1 - 1007 94 LEU HD1 H 0.83 0.02 2 - 1008 94 LEU HD2 H 0.81 0.02 2 - 1009 94 LEU CA C 57.80 0.15 1 - 1010 94 LEU CB C 41.06 0.15 1 - 1011 94 LEU CG C 27.12 0.15 1 - 1012 94 LEU CD1 C 22.73 0.15 2 - 1013 94 LEU CD2 C 27.25 0.15 2 - 1014 94 LEU N N 118.41 0.15 1 - 1015 95 GLU H H 7.74 0.02 1 - 1016 95 GLU HA H 4.04 0.02 1 - 1017 95 GLU HB2 H 2.22 0.02 2 - 1018 95 GLU HB3 H 2.00 0.02 2 - 1019 95 GLU HG2 H 2.46 0.02 2 - 1020 95 GLU HG3 H 2.27 0.02 2 - 1021 95 GLU CA C 58.73 0.15 1 - 1022 95 GLU CB C 29.37 0.15 1 - 1023 95 GLU CG C 35.48 0.15 1 - 1024 95 GLU N N 118.85 0.15 1 - 1025 96 LEU H H 8.21 0.02 1 - 1026 96 LEU HA H 4.18 0.02 1 - 1027 96 LEU HB2 H 1.87 0.02 1 - 1028 96 LEU HB3 H 1.33 0.02 1 - 1029 96 LEU HG H 1.62 0.02 1 - 1030 96 LEU HD1 H 0.99 0.02 2 - 1031 96 LEU HD2 H 0.73 0.02 2 - 1032 96 LEU CA C 56.47 0.15 1 - 1033 96 LEU CB C 43.72 0.15 1 - 1034 96 LEU CG C 27.12 0.15 1 - 1035 96 LEU CD1 C 24.59 0.15 2 - 1036 96 LEU CD2 C 26.98 0.15 2 - 1037 96 LEU N N 118.82 0.15 1 - 1038 97 LYS H H 8.33 0.02 1 - 1039 97 LYS HA H 4.07 0.02 1 - 1040 97 LYS HB2 H 1.93 0.02 2 - 1041 97 LYS HB3 H 1.74 0.02 2 - 1042 97 LYS HG2 H 1.58 0.02 1 - 1043 97 LYS HG3 H 1.58 0.02 1 - 1044 97 LYS HD2 H 1.66 0.02 1 - 1045 97 LYS HD3 H 1.66 0.02 1 - 1046 97 LYS HE2 H 2.95 0.02 1 - 1047 97 LYS HE3 H 2.95 0.02 1 - 1048 97 LYS CA C 57.66 0.15 1 - 1049 97 LYS CB C 32.69 0.15 1 - 1050 97 LYS CG C 24.06 0.15 1 - 1051 97 LYS CD C 29.11 0.15 1 - 1052 97 LYS CE C 42.26 0.15 1 - 1053 97 LYS N N 116.67 0.15 1 - 1054 98 GLY H H 7.52 0.02 1 - 1055 98 GLY HA2 H 4.29 0.02 2 - 1056 98 GLY HA3 H 3.86 0.02 2 - 1057 98 GLY CA C 45.31 0.15 1 - 1058 98 GLY N N 107.60 0.15 1 - 1059 99 SER H H 8.39 0.02 1 - 1060 99 SER HA H 4.50 0.02 1 - 1061 99 SER HB2 H 3.98 0.02 2 - 1062 99 SER HB3 H 3.91 0.02 2 - 1063 99 SER CA C 58.06 0.15 1 - 1064 99 SER CB C 63.77 0.15 1 - 1065 99 SER N N 115.60 0.15 1 - 1066 100 GLU H H 8.36 0.02 1 - 1067 100 GLU HA H 4.40 0.02 1 - 1068 100 GLU HB2 H 2.12 0.02 2 - 1069 100 GLU HB3 H 1.96 0.02 2 - 1070 100 GLU HG2 H 2.30 0.02 1 - 1071 100 GLU HG3 H 2.30 0.02 1 - 1072 100 GLU CA C 56.60 0.15 1 - 1073 100 GLU CB C 29.64 0.15 1 - 1074 100 GLU CG C 36.01 0.15 1 - 1075 100 GLU N N 122.34 0.15 1 - 1076 101 THR H H 8.14 0.02 1 - 1077 101 THR HA H 4.32 0.02 1 - 1078 101 THR HB H 4.21 0.02 1 - 1079 101 THR HG2 H 1.20 0.02 1 - 1080 101 THR CA C 61.91 0.15 1 - 1081 101 THR CB C 69.62 0.15 1 - 1082 101 THR CG2 C 20.88 0.15 1 - 1083 101 THR N N 115.13 0.15 1 - 1084 102 THR H H 8.10 0.02 1 - 1085 102 THR HA H 4.32 0.02 1 - 1086 102 THR HB H 4.21 0.02 1 - 1087 102 THR HG2 H 1.17 0.02 1 - 1088 102 THR CA C 61.65 0.15 1 - 1089 102 THR CB C 69.62 0.15 1 - 1090 102 THR CG2 C 21.14 0.15 1 - 1091 102 THR N N 115.80 0.15 1 - 1092 103 PHE H H 8.07 0.02 1 - 1093 103 PHE HA H 4.56 0.02 1 - 1094 103 PHE HB2 H 3.06 0.02 2 - 1095 103 PHE HB3 H 2.94 0.02 2 - 1096 103 PHE CA C 57.66 0.15 1 - 1097 103 PHE CB C 40.40 0.15 1 - 1098 103 PHE N N 124.16 0.15 1 - 1099 104 MET H H 7.74 0.02 1 - 1100 104 MET HA H 4.36 0.02 1 - 1101 104 MET HB2 H 1.83 0.02 2 - 1102 104 MET HB3 H 1.76 0.02 2 - 1103 104 MET HG2 H 2.42 0.02 2 - 1104 104 MET HG3 H 2.33 0.02 2 - 1105 104 MET HE H 2.09 0.02 1 - 1106 104 MET CA C 53.81 0.15 1 - 1107 104 MET CB C 33.36 0.15 1 - 1108 104 MET CG C 31.77 0.15 1 - 1109 104 MET CE C 17.02 0.15 1 - 1110 104 MET N N 124.85 0.15 1 - 1111 105 CYS H H 8.65 0.02 1 - 1112 105 CYS HA H 4.05 0.02 1 - 1113 105 CYS HB2 H 2.67 0.02 1 - 1114 105 CYS HB3 H 2.67 0.02 1 - 1115 105 CYS CA C 57.53 0.15 1 - 1116 105 CYS N N 122.88 0.15 1 - 1117 106 GLU H H 8.06 0.02 1 - 1118 106 GLU HA H 4.38 0.02 1 - 1119 106 GLU HB2 H 1.92 0.02 2 - 1120 106 GLU HB3 H 1.88 0.02 2 - 1121 106 GLU HG2 H 2.27 0.02 2 - 1122 106 GLU HG3 H 2.06 0.02 2 - 1123 106 GLU CA C 54.88 0.15 1 - 1124 106 GLU CB C 30.97 0.15 1 - 1125 106 GLU CG C 36.01 0.15 1 - 1126 106 GLU N N 127.02 0.15 1 - 1127 107 TYR H H 8.70 0.02 1 - 1128 107 TYR HA H 4.99 0.02 1 - 1129 107 TYR HB2 H 3.22 0.02 2 - 1130 107 TYR HB3 H 2.72 0.02 2 - 1131 107 TYR CA C 58.20 0.15 1 - 1132 107 TYR CB C 40.13 0.15 1 - 1133 107 TYR N N 124.85 0.15 1 - 1134 108 ALA H H 8.91 0.02 1 - 1135 108 ALA HA H 4.33 0.02 1 - 1136 108 ALA HB H 1.51 0.02 1 - 1137 108 ALA CA C 51.16 0.15 1 - 1138 108 ALA CB C 19.02 0.15 1 - 1139 108 ALA N N 123.42 0.15 1 - 1140 109 ASP H H 8.60 0.02 1 - 1141 109 ASP HA H 4.52 0.02 1 - 1142 109 ASP HB2 H 2.71 0.02 2 - 1143 109 ASP HB3 H 2.65 0.02 2 - 1144 109 ASP CA C 56.20 0.15 1 - 1145 109 ASP CB C 40.53 0.15 1 - 1146 109 ASP N N 120.50 0.15 1 - 1147 110 GLU H H 7.65 0.02 1 - 1148 110 GLU HA H 4.54 0.02 1 - 1149 110 GLU CA C 56.07 0.15 1 - 1150 110 GLU N N 117.61 0.15 1 - 1151 111 THR H H 8.22 0.02 1 - 1152 111 THR HA H 4.42 0.02 1 - 1153 111 THR HB H 3.96 0.02 1 - 1154 111 THR HG2 H 0.76 0.02 1 - 1155 111 THR CA C 60.85 0.15 1 - 1156 111 THR CB C 70.94 0.15 1 - 1157 111 THR CG2 C 21.14 0.15 1 - 1158 111 THR N N 116.67 0.15 1 - 1159 112 ALA H H 8.92 0.02 1 - 1160 112 ALA HA H 5.05 0.02 1 - 1161 112 ALA HB H 1.54 0.02 1 - 1162 112 ALA CA C 50.49 0.15 1 - 1163 112 ALA CB C 23.27 0.15 1 - 1164 112 ALA N N 123.42 0.15 1 - 1165 113 THR H H 8.43 0.02 1 - 1166 113 THR HA H 4.90 0.02 1 - 1167 113 THR HB H 4.82 0.02 1 - 1168 113 THR HG2 H 1.48 0.02 1 - 1169 113 THR CA C 60.98 0.15 1 - 1170 113 THR CB C 72.54 0.15 1 - 1171 113 THR CG2 C 21.14 0.15 1 - 1172 113 THR N N 109.58 0.15 1 - 1173 114 ILE H H 10.08 0.02 1 - 1174 114 ILE HA H 3.37 0.02 1 - 1175 114 ILE HB H 2.02 0.02 1 - 1176 114 ILE HG12 H 1.94 0.02 2 - 1177 114 ILE HG13 H 0.98 0.02 2 - 1178 114 ILE HG2 H 0.94 0.02 1 - 1179 114 ILE HD1 H 0.66 0.02 1 - 1180 114 ILE CA C 62.98 0.15 1 - 1181 114 ILE CB C 37.21 0.15 1 - 1182 114 ILE CG1 C 28.98 0.15 1 - 1183 114 ILE CG2 C 16.36 0.15 1 - 1184 114 ILE CD1 C 13.44 0.15 1 - 1185 114 ILE N N 118.48 0.15 1 - 1186 115 VAL H H 6.88 0.02 1 - 1187 115 VAL HA H 3.46 0.02 1 - 1188 115 VAL HB H 1.87 0.02 1 - 1189 115 VAL HG1 H 0.94 0.02 2 - 1190 115 VAL HG2 H 0.89 0.02 2 - 1191 115 VAL CA C 66.69 0.15 1 - 1192 115 VAL CB C 31.77 0.15 1 - 1193 115 VAL CG1 C 22.20 0.15 2 - 1194 115 VAL CG2 C 20.61 0.15 2 - 1195 115 VAL N N 120.63 0.15 1 - 1196 116 GLU H H 7.23 0.02 1 - 1197 116 GLU HA H 4.07 0.02 1 - 1198 116 GLU HB2 H 2.33 0.02 2 - 1199 116 GLU HB3 H 1.99 0.02 2 - 1200 116 GLU HG2 H 2.33 0.02 1 - 1201 116 GLU HG3 H 2.33 0.02 1 - 1202 116 GLU CA C 58.99 0.15 1 - 1203 116 GLU CB C 30.04 0.15 1 - 1204 116 GLU CG C 36.28 0.15 1 - 1205 116 GLU N N 120.77 0.15 1 - 1206 117 PHE H H 8.80 0.02 1 - 1207 117 PHE HA H 4.17 0.02 1 - 1208 117 PHE HB2 H 2.83 0.02 1 - 1209 117 PHE HB3 H 2.83 0.02 1 - 1210 117 PHE CA C 61.12 0.15 1 - 1211 117 PHE CB C 39.60 0.15 1 - 1212 117 PHE N N 121.09 0.15 1 - 1213 118 LEU H H 8.30 0.02 1 - 1214 118 LEU HA H 3.85 0.02 1 - 1215 118 LEU HB2 H 2.05 0.02 2 - 1216 118 LEU HB3 H 1.60 0.02 2 - 1217 118 LEU HG H 1.62 0.02 1 - 1218 118 LEU HD1 H 0.94 0.02 2 - 1219 118 LEU HD2 H 0.87 0.02 2 - 1220 118 LEU CA C 58.20 0.15 1 - 1221 118 LEU CB C 42.12 0.15 1 - 1222 118 LEU CG C 27.12 0.15 1 - 1223 118 LEU CD1 C 23.53 0.15 2 - 1224 118 LEU CD2 C 26.19 0.15 2 - 1225 118 LEU N N 119.08 0.15 1 - 1226 119 ASN H H 8.33 0.02 1 - 1227 119 ASN HA H 4.38 0.02 1 - 1228 119 ASN HB2 H 2.79 0.02 1 - 1229 119 ASN HB3 H 2.79 0.02 1 - 1230 119 ASN HD21 H 7.25 0.02 2 - 1231 119 ASN HD22 H 6.78 0.02 2 - 1232 119 ASN CA C 56.73 0.15 1 - 1233 119 ASN CB C 38.27 0.15 1 - 1234 119 ASN N N 116.33 0.15 1 - 1235 119 ASN ND2 N 112.87 0.15 1 - 1236 120 ARG H H 8.25 0.02 1 - 1237 120 ARG HA H 4.01 0.02 1 - 1238 120 ARG HB2 H 1.64 0.02 1 - 1239 120 ARG HB3 H 1.64 0.02 1 - 1240 120 ARG HG2 H 1.75 0.02 2 - 1241 120 ARG HG3 H 1.62 0.02 2 - 1242 120 ARG HD2 H 3.22 0.02 1 - 1243 120 ARG HD3 H 3.22 0.02 1 - 1244 120 ARG CA C 57.80 0.15 1 - 1245 120 ARG CB C 29.11 0.15 1 - 1246 120 ARG CG C 27.38 0.15 1 - 1247 120 ARG CD C 43.45 0.15 1 - 1248 120 ARG N N 120.70 0.15 1 - 1249 121 TRP H H 7.62 0.02 1 - 1250 121 TRP HA H 4.61 0.02 1 - 1251 121 TRP HB2 H 3.04 0.02 2 - 1252 121 TRP HB3 H 2.71 0.02 2 - 1253 121 TRP HE1 H 9.08 0.02 1 - 1254 121 TRP CA C 60.32 0.15 1 - 1255 121 TRP CB C 29.51 0.02 1 - 1256 121 TRP N N 120.98 0.15 1 - 1257 121 TRP NE1 N 127.60 0.15 1 - 1258 122 ILE H H 8.86 0.02 1 - 1259 122 ILE HA H 3.63 0.02 1 - 1260 122 ILE HB H 1.91 0.02 1 - 1261 122 ILE HG12 H 1.96 0.02 2 - 1262 122 ILE HG13 H 0.97 0.02 2 - 1263 122 ILE HG2 H 0.89 0.02 1 - 1264 122 ILE HD1 H 0.75 0.02 1 - 1265 122 ILE CA C 67.09 0.15 1 - 1266 122 ILE CB C 37.87 0.15 1 - 1267 122 ILE CG1 C 28.98 0.15 1 - 1268 122 ILE CG2 C 15.56 0.15 1 - 1269 122 ILE CD1 C 13.44 0.15 1 - 1270 122 ILE N N 125.42 0.15 1 - 1271 123 THR H H 8.20 0.02 1 - 1272 123 THR HA H 4.00 0.02 1 - 1273 123 THR HB H 4.22 0.02 1 - 1274 123 THR HG2 H 1.23 0.02 1 - 1275 123 THR CA C 66.83 0.15 1 - 1276 123 THR CB C 68.95 0.15 1 - 1277 123 THR CG2 C 21.41 0.15 1 - 1278 123 THR N N 116.67 0.15 1 - 1279 124 PHE H H 8.04 0.02 1 - 1280 124 PHE HA H 4.33 0.02 1 - 1281 124 PHE HB2 H 3.57 0.02 1 - 1282 124 PHE HB3 H 2.88 0.02 1 - 1283 124 PHE CA C 61.12 0.15 1 - 1284 124 PHE CB C 38.67 0.15 1 - 1285 124 PHE N N 122.85 0.15 1 - 1286 125 CYS H H 8.27 0.02 1 - 1287 125 CYS HA H 3.81 0.02 1 - 1288 125 CYS HB2 H 3.45 0.02 2 - 1289 125 CYS HB3 H 2.55 0.02 2 - 1290 125 CYS CA C 64.84 0.15 1 - 1291 125 CYS CB C 27.78 0.15 1 - 1292 125 CYS N N 117.84 0.15 1 - 1293 126 GLN H H 8.33 0.02 1 - 1294 126 GLN HA H 3.90 0.02 1 - 1295 126 GLN HB2 H 2.38 0.02 2 - 1296 126 GLN HB3 H 2.02 0.02 2 - 1297 126 GLN HG2 H 2.54 0.02 2 - 1298 126 GLN HG3 H 2.32 0.02 2 - 1299 126 GLN HE21 H 7.06 0.02 2 - 1300 126 GLN HE22 H 6.64 0.02 2 - 1301 126 GLN CA C 58.99 0.15 1 - 1302 126 GLN CB C 28.84 0.15 1 - 1303 126 GLN CG C 34.16 0.15 1 - 1304 126 GLN N N 117.04 0.15 1 - 1305 126 GLN NE2 N 111.35 0.15 1 - 1306 127 SER H H 8.44 0.02 1 - 1307 127 SER HA H 3.96 0.02 1 - 1308 127 SER HB2 H 4.11 0.02 1 - 1309 127 SER HB3 H 4.11 0.02 1 - 1310 127 SER CA C 61.38 0.15 1 - 1311 127 SER CB C 63.11 0.15 1 - 1312 127 SER N N 116.07 0.15 1 - 1313 128 ILE H H 7.83 0.02 1 - 1314 128 ILE HA H 3.78 0.02 1 - 1315 128 ILE HB H 1.54 0.02 1 - 1316 128 ILE HG12 H 1.82 0.02 2 - 1317 128 ILE HG13 H 0.82 0.02 2 - 1318 128 ILE HG2 H 0.68 0.02 1 - 1319 128 ILE HD1 H 0.25 0.02 1 - 1320 128 ILE CA C 63.11 0.15 1 - 1321 128 ILE CB C 36.28 0.15 1 - 1322 128 ILE CG1 C 27.52 0.15 1 - 1323 128 ILE CG2 C 17.69 0.15 1 - 1324 128 ILE CD1 C 9.99 0.15 1 - 1325 128 ILE N N 121.43 0.15 1 - 1326 129 ILE H H 8.33 0.02 1 - 1327 129 ILE HA H 3.46 0.02 1 - 1328 129 ILE HB H 1.86 0.02 1 - 1329 129 ILE HG12 H 1.84 0.02 2 - 1330 129 ILE HG13 H 0.87 0.02 2 - 1331 129 ILE HG2 H 0.87 0.02 1 - 1332 129 ILE HD1 H 0.76 0.02 1 - 1333 129 ILE CA C 66.43 0.15 1 - 1334 129 ILE CB C 38.01 0.15 1 - 1335 129 ILE CG1 C 31.77 0.15 1 - 1336 129 ILE CG2 C 16.89 0.15 1 - 1337 129 ILE CD1 C 13.44 0.15 1 - 1338 129 ILE N N 122.13 0.15 1 - 1339 130 SER H H 7.68 0.02 1 - 1340 130 SER HA H 4.15 0.02 1 - 1341 130 SER HB2 H 3.98 0.02 1 - 1342 130 SER HB3 H 3.98 0.02 1 - 1343 130 SER CA C 61.65 0.15 1 - 1344 130 SER CB C 63.11 0.15 1 - 1345 130 SER N N 112.99 0.15 1 - 1346 131 THR H H 7.60 0.02 1 - 1347 131 THR HA H 4.44 0.02 1 - 1348 131 THR HB H 4.42 0.02 1 - 1349 131 THR HG2 H 1.30 0.02 1 - 1350 131 THR CA C 62.31 0.15 1 - 1351 131 THR CB C 69.75 0.15 1 - 1352 131 THR CG2 C 21.14 0.15 1 - 1353 131 THR N N 111.11 0.15 1 - 1354 132 LEU H H 7.45 0.02 1 - 1355 132 LEU HA H 4.41 0.02 1 - 1356 132 LEU HB2 H 1.78 0.02 2 - 1357 132 LEU HB3 H 1.57 0.02 2 - 1358 132 LEU HG H 1.55 0.02 1 - 1359 132 LEU HD1 H 0.81 0.02 2 - 1360 132 LEU HD2 H 0.82 0.02 2 - 1361 132 LEU CA C 55.27 0.15 1 - 1362 132 LEU CB C 41.86 0.15 1 - 1363 132 LEU CG C 27.12 0.15 1 - 1364 132 LEU CD1 C 25.39 0.15 2 - 1365 132 LEU CD2 C 22.20 0.15 2 - 1366 132 LEU N N 123.15 0.15 1 - 1367 133 THR H H 7.46 0.02 1 - 1368 133 THR HA H 4.11 0.02 1 - 1369 133 THR HB H 4.23 0.02 1 - 1370 133 THR HG2 H 1.14 0.02 1 - 1371 133 THR CA C 63.11 0.15 1 - 1372 133 THR CB C 70.94 0.15 1 - 1373 133 THR CG2 C 21.14 0.15 1 - 1374 133 THR N N 118.47 0.15 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr6687.str.corr b/train_model/shifts/bmr6687.str.corr deleted file mode 100644 index 2bd7070..0000000 --- a/train_model/shifts/bmr6687.str.corr +++ /dev/null @@ -1,1128 +0,0 @@ -data_6687 - -#Corrected using PDB structure: 2GGMB -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 86 F HA 4.67 3.48 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.02 N/A N/A N/A -2.15 -0.17 -# -#bmr6687.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr6687.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A -2.15 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.04 N/A N/A N/A +/-0.48 +/-0.10 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.760 N/A N/A N/A 0.850 0.486 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.159 N/A N/A N/A 1.930 0.402 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Solution structure of the N-terminal domain (M1-S98) of human centrin 2 -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Yang A. . . - 2 Miron S. . . - 3 Duchambon P. . . - 4 Assairi L. . . - 5 Blouquit Y. . . - 6 Craescu C. T. . - - stop_ - - _BMRB_accession_number 6687 - _BMRB_flat_file_name bmr6687.str - _Entry_type new - _Submission_date 2005-06-13 - _Accession_date 2005-06-13 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 478 - '15N chemical shifts' 80 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -The N-terminal domain of human centrin 2 has a closed structure, binds calcium -with a very low affinity, and plays a role in the protein self-assembly -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code . - _PubMed_ID 16411764 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Yang A. . . - 2 Miron S. . . - 3 Duchambon P. . . - 4 Assairi L. . . - 5 Blouquit Y. . . - 6 Craescu C. T. . - - stop_ - - _Journal_abbreviation Biochemistry - _Journal_volume 45 - _Journal_issue 3 - _Page_first 880 - _Page_last 889 - _Year 2006 - - loop_ - _Keyword - - "human centrins" - "EF-hand domains" - "Ca2+ binding" - "solution structure" - "self-associations" - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_N-HsCen2 - _Saveframe_category molecular_system - - _Mol_system_name "N-terminal domain of human centrin 2" - _Abbreviation_common N-HsCen2 - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - "N-terminal domain of human centrin 2" $N-HsCen2 - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'not present' - - loop_ - _Biological_function - - "plays a role in the centriole duplication" - - stop_ - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1ZMZ ? . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_N-HsCen2 - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "Human centrin 2" - _Name_variant "N terminal domain of human centrin 2" - _Abbreviation_common N-HsCen2 - _Molecular_mass 11111.8 - _Mol_thiol_state 'not present' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 98 - _Mol_residue_sequence -; -MASNFKKANMASSSQRKRMS -PKPELTEEQKQEIREAFDLF -DADGTGTIDVKELKVAMRAL -GFEPKKEEIKKMISEIDKEG -TGKMNFGDFLTVMTQKMS -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 ALA 3 SER 4 ASN 5 PHE - 6 LYS 7 LYS 8 ALA 9 ASN 10 MET - 11 ALA 12 SER 13 SER 14 SER 15 GLN - 16 ARG 17 LYS 18 ARG 19 MET 20 SER - 21 PRO 22 LYS 23 PRO 24 GLU 25 LEU - 26 THR 27 GLU 28 GLU 29 GLN 30 LYS - 31 GLN 32 GLU 33 ILE 34 ARG 35 GLU - 36 ALA 37 PHE 38 ASP 39 LEU 40 PHE - 41 ASP 42 ALA 43 ASP 44 GLY 45 THR - 46 GLY 47 THR 48 ILE 49 ASP 50 VAL - 51 LYS 52 GLU 53 LEU 54 LYS 55 VAL - 56 ALA 57 MET 58 ARG 59 ALA 60 LEU - 61 GLY 62 PHE 63 GLU 64 PRO 65 LYS - 66 LYS 67 GLU 68 GLU 69 ILE 70 LYS - 71 LYS 72 MET 73 ILE 74 SER 75 GLU - 76 ILE 77 ASP 78 LYS 79 GLU 80 GLY - 81 THR 82 GLY 83 LYS 84 MET 85 ASN - 86 PHE 87 GLY 88 ASP 89 PHE 90 LEU - 91 THR 92 VAL 93 MET 94 THR 95 GLN - 96 LYS 97 MET 98 SER - - stop_ - - _Sequence_homology_query_date 2006-06-22 - _Sequence_homology_query_revised_last_date 2006-06-19 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1ZMZ "A Chain A, Solution Structure Of TheN-Terminal Domain (M1-S98) Of Human Centrin 2" 100.00 98 100 100 1e-48 - EMBL CAA51467.1 "caltractin [Homo sapiens]" 56.98 172 100 100 1e-48 - GenBank AAH05334.1 "Caltractin [Homo sapiens]" 56.98 172 100 100 1e-48 - GenBank AAH13873.1 "Caltractin [Homo sapiens]" 56.98 172 100 100 1e-48 - GenBank AAP35920.1 "centrin, EF-hand protein, 2 [Homosapiens]" 56.98 172 100 100 1e-48 - GenBank AAX42284.1 "centrin EF-hand protein 2 [syntheticconstruct]" 56.98 172 100 100 1e-48 - GenBank AAX42285.1 "centrin EF-hand protein 2 [syntheticconstruct]" 56.98 172 100 100 1e-48 - REF NP_004335.1 "caltractin [Homo sapiens]" 56.98 172 100 100 1e-48 - REF XP_521355.1 "PREDICTED: similar to caltractin;caltractin (20kD calcium-binding protein) [Pantroglodytes]" 44.34 221 100 100 2e-47 - SWISS-PROT P41208 "CETN2_HUMAN Centrin-2 (Caltractin isoform 1)" 56.98 172 100 100 1e-48 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $N-HsCen2 Human 9606 Eukaryota Metazoa Homo sapiens - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $N-HsCen2 'recombinant technology' . . . . . - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Concentration_min_value - _Concentration_max_value - _Isotopic_labeling - - $N-HsCen2 ? mM 0.7 1.5 ? - "Tris buffer" 20 mM . . . - NaCl 100 mM . . . - H2O 93 % . . . - D2O 7 % . . . - - stop_ - -save_ - - -save_sample_2 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $N-HsCen2 1 mM "[U-15N]" - "Tris buffer" 20 mM . - NaCl 100 mM . - H2O 93 % . - D2O 7 % . - - stop_ - -save_ - - -save_sample_3 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $N-HsCen2 1 mM . - "Tris buffer" 20 mM . - NaCl 100 mM . - D2O 100 % . - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_DISCOVER - _Saveframe_category software - - _Name DISCOVER - _Version 2.98 - - loop_ - _Task - - refinement - - stop_ - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model UNITY - _Field_strength 500 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -2D NOESY -2D TOCSY -DQF-COSY -3D 15N NOESY-HSQC -TOCSY-HSQC -2D 15N HSQC -2D DQF-COSY -TOCSY -NOESY -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_cond_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 6.5 0.2 pH - temperature 308 1 K - 'ionic strength' 100 . mM - pressure 1 . atm - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 - DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique (geminal atoms and geminal methyl # -# groups with identical chemical shifts # -# are assumed to be assigned to # -# stereospecific atoms) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. Tyr HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons or Trp HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_set_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_cond_1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name "N-terminal domain of human centrin 2" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 5 PHE HA H 4.62 0.01 1 - 2 5 PHE HB2 H 3.18 0.01 2 - 3 5 PHE HB3 H 3.06 0.01 2 - 4 5 PHE HD1 H 7.28 0.01 1 - 5 5 PHE HD2 H 7.28 0.01 1 - 6 5 PHE HE1 H 7.37 0.01 1 - 7 5 PHE HE2 H 7.37 0.01 1 - 8 18 ARG H H 8.15 0.01 1 - 9 18 ARG HA H 3.81 0.01 1 - 10 18 ARG HB2 H 1.85 0.01 2 - 11 18 ARG HB3 H 1.73 0.01 2 - 12 18 ARG HG2 H 1.48 0.01 1 - 13 18 ARG HG3 H 1.48 0.01 1 - 14 18 ARG N N 120.45 0.1 1 - 15 19 MET H H 7.91 0.01 1 - 16 19 MET HA H 4.32 0.01 1 - 17 19 MET HB2 H 2.12 0.01 1 - 18 19 MET HB3 H 2.12 0.01 1 - 19 19 MET HG2 H 2.47 0.01 2 - 20 19 MET HG3 H 2.39 0.01 2 - 22 20 SER H H 8.41 0.01 1 - 23 20 SER HA H 4.79 0.01 1 - 24 20 SER HB2 H 3.88 0.01 1 - 25 20 SER HB3 H 3.88 0.01 1 - 26 20 SER N N 121.35 0.1 1 - 27 21 PRO HA H 4.50 0.01 1 - 28 21 PRO HB2 H 2.31 0.01 2 - 29 21 PRO HB3 H 1.94 0.01 2 - 30 21 PRO HG2 H 2.04 0.01 1 - 31 21 PRO HG3 H 2.04 0.01 1 - 32 21 PRO HD2 H 3.82 0.01 2 - 33 21 PRO HD3 H 3.76 0.01 2 - 34 22 LYS H H 8.77 0.01 1 - 35 22 LYS HA H 4.62 0.01 1 - 36 22 LYS HB2 H 1.78 0.01 1 - 37 22 LYS HB3 H 1.78 0.01 1 - 38 22 LYS HG2 H 1.65 0.01 1 - 39 22 LYS HG3 H 1.65 0.01 1 - 40 22 LYS HD2 H 1.79 0.01 1 - 41 22 LYS HD3 H 1.79 0.01 1 - 42 22 LYS HE2 H 3.13 0.01 1 - 43 22 LYS HE3 H 3.13 0.01 1 - 44 22 LYS N N 119.95 0.1 1 - 45 23 PRO HA H 4.44 0.01 1 - 46 23 PRO HB2 H 2.28 0.01 2 - 47 23 PRO HB3 H 1.90 0.01 2 - 48 23 PRO HG2 H 2.02 0.01 1 - 49 23 PRO HG3 H 2.02 0.01 1 - 50 23 PRO HD2 H 3.80 0.01 2 - 51 23 PRO HD3 H 3.66 0.01 2 - 52 24 GLU H H 8.22 0.01 1 - 53 24 GLU HA H 4.40 0.01 1 - 54 24 GLU HB2 H 2.04 0.01 1 - 55 24 GLU HB3 H 2.04 0.01 1 - 56 24 GLU HG2 H 2.29 0.01 1 - 57 24 GLU HG3 H 2.29 0.01 1 - 58 24 GLU N N 119.25 0.1 1 - 59 25 LEU H H 8.35 0.01 1 - 60 25 LEU HA H 4.59 0.01 1 - 61 25 LEU HB2 H 1.60 0.01 1 - 62 25 LEU HB3 H 1.60 0.01 1 - 63 25 LEU HG H 1.73 0.01 1 - 64 25 LEU HD1 H 0.81 0.01 1 - 65 25 LEU HD2 H 0.81 0.01 1 - 66 25 LEU N N 121.45 0.1 1 - 67 26 THR H H 8.75 0.01 1 - 68 26 THR HA H 4.49 0.01 1 - 69 26 THR HB H 4.84 0.01 1 - 70 26 THR HG2 H 1.40 0.01 1 - 71 26 THR N N 111.75 0.1 1 - 72 27 GLU H H 9.02 0.01 1 - 73 27 GLU HA H 4.03 0.01 1 - 74 27 GLU HB2 H 2.10 0.01 1 - 75 27 GLU HB3 H 2.10 0.01 1 - 76 27 GLU HG2 H 2.43 0.01 1 - 77 27 GLU HG3 H 2.43 0.01 1 - 78 27 GLU N N 119.55 0.1 1 - 79 28 GLU H H 8.78 0.01 1 - 80 28 GLU HA H 4.09 0.01 1 - 81 28 GLU HB2 H 2.11 0.01 1 - 82 28 GLU HB3 H 2.11 0.01 1 - 83 28 GLU HG2 H 2.33 0.01 1 - 84 28 GLU HG3 H 2.33 0.01 1 - 85 28 GLU N N 117.75 0.1 1 - 86 29 GLN H H 7.85 0.01 1 - 87 29 GLN HA H 4.20 0.01 1 - 88 29 GLN HB2 H 2.46 0.01 1 - 89 29 GLN HB3 H 2.46 0.01 1 - 90 29 GLN HG2 H 2.55 0.01 1 - 91 29 GLN HG3 H 2.55 0.01 1 - 92 29 GLN HE21 H 7.62 0.01 2 - 93 29 GLN HE22 H 6.84 0.01 2 - 94 29 GLN NE2 N 113.20 0.1 1 - 95 29 GLN N N 118.45 0.1 1 - 96 30 LYS H H 8.40 0.01 1 - 97 30 LYS HA H 3.87 0.01 1 - 98 30 LYS HB2 H 1.98 0.01 1 - 99 30 LYS HB3 H 1.98 0.01 1 - 100 30 LYS HG2 H 1.35 0.01 1 - 101 30 LYS HG3 H 1.35 0.01 1 - 102 30 LYS HD2 H 1.70 0.01 1 - 103 30 LYS HD3 H 1.70 0.01 1 - 104 30 LYS N N 117.35 0.1 1 - 105 31 GLN H H 8.15 0.01 1 - 106 31 GLN HA H 4.12 0.01 1 - 107 31 GLN HB2 H 2.21 0.01 1 - 108 31 GLN HB3 H 2.21 0.01 1 - 109 31 GLN HG2 H 2.49 0.01 1 - 110 31 GLN HG3 H 2.49 0.01 1 - 111 31 GLN HE21 H 7.81 0.01 2 - 112 31 GLN HE22 H 6.80 0.01 2 - 113 31 GLN NE2 N 112.80 0.1 1 - 114 31 GLN N N 118.05 0.1 1 - 115 32 GLU H H 7.91 0.01 1 - 116 32 GLU HA H 3.88 0.01 1 - 117 32 GLU HB2 H 2.07 0.01 1 - 118 32 GLU HB3 H 2.07 0.01 1 - 119 32 GLU HG2 H 2.36 0.01 1 - 120 32 GLU HG3 H 2.36 0.01 1 - 121 32 GLU N N 120.25 0.1 1 - 122 33 ILE H H 8.09 0.01 1 - 123 33 ILE HA H 4.01 0.01 1 - 124 33 ILE HB H 2.12 0.01 1 - 125 33 ILE HG2 H 1.07 0.01 1 - 126 33 ILE HG12 H 2.00 0.01 2 - 127 33 ILE HG13 H 0.94 0.01 2 - 128 33 ILE HD1 H 0.76 0.01 1 - 129 33 ILE N N 118.65 0.1 1 - 130 34 ARG H H 8.29 0.01 1 - 131 34 ARG HA H 4.14 0.01 1 - 132 34 ARG HB2 H 2.09 0.01 1 - 133 34 ARG HB3 H 2.09 0.01 1 - 134 34 ARG HG2 H 1.71 0.01 1 - 135 34 ARG HG3 H 1.71 0.01 1 - 136 34 ARG HD2 H 3.24 0.01 1 - 137 34 ARG HD3 H 3.24 0.01 1 - 138 34 ARG N N 119.85 0.1 1 - 139 35 GLU H H 8.40 0.01 1 - 140 35 GLU HA H 4.11 0.01 1 - 141 35 GLU HB2 H 2.21 0.01 1 - 142 35 GLU HB3 H 2.21 0.01 1 - 143 35 GLU HG2 H 2.60 0.01 1 - 144 35 GLU HG3 H 2.60 0.01 1 - 145 35 GLU N N 116.95 0.1 1 - 146 36 ALA H H 7.81 0.01 1 - 147 36 ALA HA H 4.27 0.01 1 - 148 36 ALA HB H 1.78 0.01 1 - 149 36 ALA N N 119.45 0.1 1 - 150 37 PHE H H 8.10 0.01 1 - 151 37 PHE HA H 3.69 0.01 1 - 152 37 PHE HB2 H 3.43 0.01 2 - 153 37 PHE HB3 H 3.14 0.01 2 - 154 37 PHE HD1 H 6.78 0.01 1 - 155 37 PHE HD2 H 6.78 0.01 1 - 156 37 PHE HE1 H 7.01 0.01 1 - 157 37 PHE HE2 H 7.01 0.01 1 - 158 37 PHE HZ H 7.24 0.01 1 - 159 37 PHE N N 116.05 0.1 1 - 160 38 ASP H H 8.73 0.01 1 - 161 38 ASP HA H 4.35 0.01 1 - 162 38 ASP HB2 H 2.76 0.01 2 - 163 38 ASP HB3 H 2.68 0.01 2 - 164 38 ASP N N 115.35 0.1 1 - 165 39 LEU H H 7.43 0.01 1 - 166 39 LEU HA H 3.85 0.01 1 - 167 39 LEU HB2 H 1.10 0.01 2 - 168 39 LEU HB3 H 1.01 0.01 2 - 169 39 LEU HG H 1.52 0.01 1 - 170 39 LEU HD1 H 0.82 0.01 2 - 171 39 LEU HD2 H 0.71 0.01 2 - 172 39 LEU N N 118.55 0.1 1 - 173 40 PHE H H 7.38 0.01 1 - 174 40 PHE HA H 4.38 0.01 1 - 175 40 PHE HB2 H 3.24 0.01 2 - 176 40 PHE HB3 H 2.56 0.01 2 - 177 40 PHE HD1 H 7.38 0.01 1 - 178 40 PHE HD2 H 7.38 0.01 1 - 179 40 PHE HE1 H 7.24 0.01 1 - 180 40 PHE HE2 H 7.24 0.01 1 - 181 40 PHE HZ H 7.05 0.01 1 - 182 40 PHE N N 112.85 0.1 1 - 183 41 ASP H H 7.51 0.01 1 - 184 41 ASP HA H 4.92 0.01 1 - 185 41 ASP HB2 H 2.77 0.01 2 - 186 41 ASP HB3 H 2.14 0.01 2 - 187 41 ASP N N 120.85 0.1 1 - 188 42 ALA H H 7.99 0.01 1 - 189 42 ALA HA H 4.09 0.01 1 - 190 42 ALA HB H 1.43 0.01 1 - 191 42 ALA N N 124.95 0.1 1 - 192 43 ASP H H 8.50 0.01 1 - 193 43 ASP HA H 4.79 0.01 1 - 194 43 ASP HB2 H 2.80 0.01 1 - 195 43 ASP HB3 H 2.80 0.01 1 - 196 43 ASP N N 112.95 0.1 1 - 197 44 GLY H H 7.99 0.01 1 - 198 44 GLY HA2 H 4.66 0.01 1 - 199 44 GLY HA3 H 3.92 0.01 1 - 200 44 GLY N N 109.35 0.1 1 - 201 45 THR H H 9.22 0.01 1 - 202 45 THR HA H 4.35 0.01 1 - 203 45 THR HB H 4.43 0.01 1 - 204 45 THR HG2 H 1.22 0.01 1 - 205 45 THR N N 111.15 0.1 1 - 206 46 GLY H H 10.63 0.01 1 - 207 46 GLY HA2 H 4.39 0.01 1 - 208 46 GLY HA3 H 3.88 0.01 1 - 209 46 GLY N N 113.75 0.1 1 - 210 47 THR H H 7.74 0.01 1 - 211 47 THR HA H 5.43 0.01 1 - 212 47 THR HB H 3.95 0.01 1 - 213 47 THR HG2 H 1.13 0.01 1 - 214 47 THR N N 109.45 0.1 1 - 215 48 ILE H H 8.51 0.01 1 - 216 48 ILE HA H 4.66 0.01 1 - 217 48 ILE HB H 1.65 0.01 1 - 218 48 ILE HG2 H 0.08 0.01 1 - 219 48 ILE HG12 H 1.06 0.01 2 - 220 48 ILE HG13 H 0.71 0.01 2 - 221 48 ILE HD1 H 0.21 0.01 1 - 222 48 ILE N N 112.05 0.1 1 - 223 49 ASP H H 8.57 0.01 1 - 224 49 ASP HA H 4.95 0.01 1 - 225 49 ASP HB2 H 2.81 0.01 2 - 226 49 ASP HB3 H 2.61 0.01 2 - 227 49 ASP N N 121.65 0.1 1 - 228 50 VAL H H 8.45 0.01 1 - 229 50 VAL HA H 3.80 0.01 1 - 230 50 VAL HB H 2.10 0.01 1 - 231 50 VAL HG1 H 1.03 0.01 2 - 232 50 VAL HG2 H 0.92 0.01 2 - 233 50 VAL N N 121.15 0.1 1 - 234 51 LYS H H 8.97 0.01 1 - 235 51 LYS HA H 4.16 0.01 1 - 236 51 LYS HB2 H 1.84 0.01 1 - 237 51 LYS HB3 H 1.84 0.01 1 - 238 51 LYS HG2 H 1.46 0.01 1 - 239 51 LYS HG3 H 1.46 0.01 1 - 240 51 LYS HD2 H 1.73 0.01 1 - 241 51 LYS HD3 H 1.73 0.01 1 - 242 51 LYS N N 119.55 0.1 1 - 243 52 GLU H H 8.07 0.01 1 - 244 52 GLU HA H 4.53 0.01 1 - 245 52 GLU HB2 H 1.82 0.01 1 - 246 52 GLU HB3 H 1.82 0.01 1 - 247 52 GLU HG2 H 2.27 0.01 1 - 248 52 GLU HG3 H 2.27 0.01 1 - 249 52 GLU N N 116.25 0.1 1 - 250 53 LEU H H 7.73 0.01 1 - 251 53 LEU HA H 3.80 0.01 1 - 252 53 LEU HB2 H 1.90 0.01 1 - 253 53 LEU HB3 H 1.90 0.01 1 - 254 53 LEU HG H 1.61 0.01 1 - 255 53 LEU HD1 H 1.03 0.01 2 - 256 53 LEU HD2 H 0.96 0.01 2 - 257 53 LEU N N 120.15 0.1 1 - 258 54 LYS H H 8.39 0.01 1 - 259 54 LYS HA H 3.83 0.01 1 - 260 54 LYS HB2 H 1.86 0.01 1 - 261 54 LYS HB3 H 1.86 0.01 1 - 262 54 LYS HG2 H 1.38 0.01 1 - 263 54 LYS HG3 H 1.38 0.01 1 - 264 54 LYS HD2 H 1.73 0.01 1 - 265 54 LYS HD3 H 1.73 0.01 1 - 266 54 LYS N N 113.85 0.1 1 - 267 55 VAL H H 7.12 0.01 1 - 268 55 VAL HA H 3.76 0.01 1 - 269 55 VAL HB H 2.11 0.01 1 - 270 55 VAL HG1 H 0.98 0.01 1 - 271 55 VAL HG2 H 0.98 0.01 1 - 272 55 VAL N N 116.35 0.1 1 - 273 56 ALA H H 8.04 0.01 1 - 274 56 ALA HA H 4.06 0.01 1 - 275 56 ALA HB H 1.10 0.01 1 - 276 56 ALA N N 123.85 0.1 1 - 277 57 MET H H 8.37 0.01 1 - 278 57 MET HA H 4.15 0.01 1 - 279 57 MET HB2 H 2.15 0.01 1 - 280 57 MET HB3 H 2.15 0.01 1 - 281 57 MET HG2 H 2.51 0.01 1 - 282 57 MET HG3 H 2.51 0.01 1 - 283 57 MET HE H 2.92 0.01 1 - 284 57 MET N N 112.45 0.1 1 - 285 58 ARG H H 7.94 0.01 1 - 286 58 ARG HA H 4.49 0.01 1 - 287 58 ARG HB2 H 2.06 0.01 2 - 288 58 ARG HB3 H 1.92 0.01 2 - 289 58 ARG HG2 H 1.79 0.01 1 - 290 58 ARG HG3 H 1.79 0.01 1 - 291 58 ARG HD2 H 3.25 0.01 1 - 292 58 ARG HD3 H 3.25 0.01 1 - 293 58 ARG N N 119.45 0.1 1 - 294 59 ALA H H 8.24 0.01 1 - 295 59 ALA HA H 4.24 0.01 1 - 296 59 ALA HB H 1.75 0.01 1 - 297 59 ALA N N 122.55 0.1 1 - 298 60 LEU H H 7.38 0.01 1 - 299 60 LEU HA H 4.50 0.01 1 - 300 60 LEU HB2 H 2.05 0.01 1 - 301 60 LEU HB3 H 2.05 0.01 1 - 302 60 LEU HG H 1.91 0.01 1 - 303 60 LEU HD1 H 1.16 0.01 2 - 304 60 LEU HD2 H 1.06 0.01 2 - 306 61 GLY H H 7.95 0.01 1 - 307 61 GLY HA2 H 4.08 0.01 1 - 308 61 GLY HA3 H 3.71 0.01 1 - 310 62 PHE H H 7.99 0.01 1 - 311 62 PHE HA H 4.71 0.01 1 - 312 62 PHE HB2 H 3.02 0.01 2 - 313 62 PHE HB3 H 2.63 0.01 2 - 314 62 PHE HD1 H 7.18 0.01 1 - 315 62 PHE HD2 H 7.18 0.01 1 - 316 62 PHE HE1 H 7.28 0.01 1 - 317 62 PHE HE2 H 7.28 0.01 1 - 318 62 PHE HZ H 7.38 0.01 1 - 320 63 GLU H H 8.54 0.01 1 - 321 63 GLU HA H 4.77 0.01 1 - 322 63 GLU HB2 H 2.03 0.01 2 - 323 63 GLU HB3 H 1.89 0.01 2 - 324 63 GLU HG2 H 2.19 0.01 2 - 325 63 GLU HG3 H 2.16 0.01 2 - 326 63 GLU N N 120.05 0.1 1 - 327 64 PRO HA H 4.61 0.01 1 - 328 64 PRO HB2 H 2.16 0.01 1 - 329 64 PRO HB3 H 2.16 0.01 1 - 330 64 PRO HG2 H 1.98 0.01 1 - 331 64 PRO HG3 H 1.98 0.01 1 - 332 64 PRO HD2 H 3.73 0.01 2 - 333 64 PRO HD3 H 3.60 0.01 2 - 334 67 GLU H H 9.41 0.01 1 - 335 67 GLU HA H 4.10 0.01 1 - 336 67 GLU HB2 H 2.08 0.01 1 - 337 67 GLU HB3 H 2.08 0.01 1 - 338 67 GLU HG2 H 2.39 0.01 1 - 339 67 GLU HG3 H 2.39 0.01 1 - 340 67 GLU N N 116.75 0.1 1 - 341 68 GLU H H 9.41 0.01 1 - 342 68 GLU HA H 4.10 0.01 1 - 343 68 GLU HB2 H 2.08 0.01 1 - 344 68 GLU HB3 H 2.08 0.01 1 - 345 68 GLU HG2 H 2.39 0.01 1 - 346 68 GLU HG3 H 2.39 0.01 1 - 347 68 GLU N N 116.75 0.1 1 - 348 69 ILE H H 7.89 0.01 1 - 349 69 ILE HA H 3.83 0.01 1 - 350 69 ILE HB H 2.03 0.01 1 - 351 69 ILE HG2 H 0.98 0.01 1 - 352 69 ILE HG12 H 1.53 0.01 2 - 353 69 ILE HG13 H 1.28 0.01 2 - 354 69 ILE HD1 H 0.81 0.01 1 - 355 69 ILE N N 118.55 0.1 1 - 356 70 LYS H H 7.78 0.01 1 - 357 70 LYS HA H 3.94 0.01 1 - 358 70 LYS HB2 H 1.89 0.01 1 - 359 70 LYS HB3 H 1.89 0.01 1 - 360 70 LYS HG2 H 1.57 0.01 2 - 361 70 LYS HG3 H 1.44 0.01 2 - 362 70 LYS HD2 H 1.71 0.01 1 - 363 70 LYS HD3 H 1.71 0.01 1 - 364 70 LYS N N 117.55 0.1 1 - 365 71 LYS H H 7.50 0.01 1 - 366 71 LYS HA H 4.09 0.01 1 - 367 71 LYS HB2 H 1.96 0.01 1 - 368 71 LYS HB3 H 1.96 0.01 1 - 369 71 LYS HG2 H 1.53 0.01 1 - 370 71 LYS HG3 H 1.53 0.01 1 - 371 71 LYS N N 117.95 0.1 1 - 372 72 MET H H 8.21 0.01 1 - 373 72 MET HA H 4.15 0.01 1 - 374 72 MET HB2 H 2.23 0.01 1 - 375 72 MET HB3 H 2.23 0.01 1 - 376 72 MET HG2 H 2.52 0.01 1 - 377 72 MET HG3 H 2.52 0.01 1 - 378 72 MET HE H 2.80 0.01 1 - 379 72 MET N N 117.55 0.1 1 - 380 73 ILE H H 8.43 0.01 1 - 381 73 ILE HA H 3.58 0.01 1 - 382 73 ILE HB H 1.91 0.01 1 - 383 73 ILE HG2 H 0.96 0.01 1 - 384 73 ILE HG12 H 0.97 0.01 2 - 385 73 ILE HG13 H 1.28 0.01 2 - 386 73 ILE HD1 H 0.84 0.01 1 - 387 73 ILE N N 118.55 0.1 1 - 388 74 SER H H 7.73 0.01 1 - 389 74 SER HA H 4.26 0.01 1 - 390 74 SER HB2 H 4.02 0.01 1 - 391 74 SER HB3 H 4.02 0.01 1 - 392 74 SER N N 112.95 0.1 1 - 393 75 GLU H H 7.55 0.01 1 - 394 75 GLU HA H 4.23 0.01 1 - 395 75 GLU HB2 H 2.14 0.01 1 - 396 75 GLU HB3 H 2.14 0.01 1 - 397 75 GLU HG2 H 2.42 0.01 1 - 398 75 GLU HG3 H 2.42 0.01 1 - 399 75 GLU N N 117.55 0.1 1 - 400 76 ILE H H 7.92 0.01 1 - 401 76 ILE HA H 4.17 0.01 1 - 402 76 ILE HB H 1.86 0.01 1 - 403 76 ILE HG2 H 0.99 0.01 1 - 404 76 ILE HG12 H 1.67 0.01 2 - 405 76 ILE HG13 H 1.24 0.01 2 - 406 76 ILE HD1 H 0.85 0.01 1 - 407 76 ILE N N 115.15 0.1 1 - 408 77 ASP H H 8.45 0.01 1 - 409 77 ASP HA H 5.20 0.01 1 - 410 77 ASP HB2 H 2.92 0.01 2 - 411 77 ASP HB3 H 2.37 0.01 2 - 412 77 ASP N N 120.15 0.1 1 - 413 78 LYS H H 8.01 0.01 1 - 414 78 LYS HA H 4.13 0.01 1 - 415 78 LYS HB2 H 1.92 0.01 1 - 416 78 LYS HB3 H 1.92 0.01 1 - 417 78 LYS HG2 H 1.53 0.01 1 - 418 78 LYS HG3 H 1.53 0.01 1 - 419 78 LYS HD2 H 1.79 0.01 1 - 420 78 LYS HD3 H 1.79 0.01 1 - 421 78 LYS N N 120.85 0.1 1 - 422 79 GLU H H 8.71 0.01 1 - 423 79 GLU HA H 4.41 0.01 1 - 424 79 GLU HB2 H 2.05 0.01 1 - 425 79 GLU HB3 H 2.05 0.01 1 - 426 79 GLU HG2 H 2.35 0.01 2 - 427 79 GLU HG3 H 2.31 0.01 2 - 428 79 GLU N N 114.55 0.1 1 - 429 80 GLY H H 7.89 0.01 1 - 430 80 GLY HA2 H 3.95 0.01 2 - 431 80 GLY HA3 H 3.88 0.01 2 - 432 80 GLY N N 107.75 0.1 1 - 433 81 THR H H 9.24 0.01 1 - 434 81 THR HA H 4.26 0.01 1 - 435 81 THR HB H 4.27 0.01 1 - 436 81 THR HG2 H 1.30 0.01 1 - 437 81 THR N N 112.15 0.1 1 - 438 82 GLY H H 10.37 0.01 1 - 439 82 GLY HA2 H 4.23 0.01 2 - 440 82 GLY HA3 H 3.66 0.01 2 - 441 82 GLY N N 111.95 0.1 1 - 442 83 LYS H H 7.92 0.01 1 - 443 83 LYS HA H 5.21 0.01 1 - 444 83 LYS HB2 H 1.73 0.01 1 - 445 83 LYS HB3 H 1.73 0.01 1 - 446 83 LYS HG2 H 1.39 0.01 1 - 447 83 LYS HG3 H 1.39 0.01 1 - 448 83 LYS HD2 H 1.60 0.01 1 - 449 83 LYS HD3 H 1.60 0.01 1 - 450 83 LYS N N 118.85 0.1 1 - 451 84 MET H H 8.96 0.01 1 - 452 84 MET HA H 4.95 0.01 1 - 453 84 MET HB2 H 2.11 0.01 2 - 454 84 MET HB3 H 1.98 0.01 2 - 455 84 MET HG2 H 2.58 0.01 1 - 456 84 MET HG3 H 2.58 0.01 1 - 457 84 MET HE H 2.50 0.01 1 - 458 84 MET N N 116.25 0.1 1 - 459 85 ASN H H 9.26 0.01 1 - 460 85 ASN HA H 5.57 0.01 1 - 461 85 ASN HB2 H 3.33 0.01 2 - 462 85 ASN HB3 H 2.94 0.01 2 - 463 85 ASN HD21 H 7.54 0.01 2 - 464 85 ASN HD22 H 6.82 0.01 2 - 465 85 ASN N N 119.95 0.1 1 - 466 85 ASN ND2 N 112.80 0.1 1 - 467 86 PHE H H 8.53 0.01 1 - 468 86 PHE HA H 4.69 0.01 1 - 469 86 PHE HB2 H 3.42 0.01 2 - 470 86 PHE HB3 H 2.31 0.01 2 - 471 86 PHE HD1 H 6.61 0.01 1 - 472 86 PHE HD2 H 6.61 0.01 1 - 473 86 PHE HE1 H 7.21 0.01 1 - 474 86 PHE HE2 H 7.21 0.01 1 - 475 86 PHE HZ H 7.16 0.01 1 - 476 86 PHE N N 118.15 0.1 1 - 477 87 GLY H H 8.43 0.01 1 - 478 87 GLY HA2 H 3.84 0.01 2 - 479 87 GLY HA3 H 3.44 0.01 2 - 480 87 GLY N N 105.25 0.1 1 - 481 88 ASP H H 8.03 0.01 1 - 482 88 ASP HA H 4.47 0.01 1 - 483 88 ASP HB2 H 3.02 0.01 2 - 484 88 ASP HB3 H 2.63 0.01 2 - 485 88 ASP N N 120.55 0.1 1 - 486 89 PHE H H 7.91 0.01 1 - 487 89 PHE HA H 4.16 0.01 1 - 488 89 PHE HB2 H 3.14 0.01 2 - 489 89 PHE HB3 H 3.05 0.01 2 - 490 89 PHE HD1 H 7.11 0.01 1 - 491 89 PHE HD2 H 7.11 0.01 1 - 492 89 PHE HE1 H 7.42 0.01 1 - 493 89 PHE HE2 H 7.42 0.01 1 - 494 89 PHE HZ H 7.42 0.01 1 - 495 89 PHE N N 120.35 0.1 1 - 496 90 LEU H H 8.81 0.01 1 - 497 90 LEU HA H 3.56 0.01 1 - 498 90 LEU HB2 H 1.48 0.01 1 - 499 90 LEU HB3 H 1.48 0.01 1 - 500 90 LEU HG H 1.24 0.01 1 - 501 90 LEU HD1 H 1.08 0.01 2 - 502 90 LEU HD2 H 0.79 0.01 2 - 503 90 LEU N N 118.35 0.1 1 - 504 91 THR H H 8.01 0.01 1 - 505 91 THR HA H 3.77 0.01 1 - 506 91 THR HB H 4.43 0.01 1 - 507 91 THR HG2 H 1.20 0.01 1 - 508 91 THR N N 117.05 0.1 1 - 509 92 VAL H H 7.71 0.01 1 - 510 92 VAL HA H 3.76 0.01 1 - 511 92 VAL HB H 2.09 0.01 1 - 512 92 VAL HG1 H 1.03 0.01 1 - 513 92 VAL HG2 H 0.92 0.01 1 - 514 92 VAL N N 118.65 0.1 1 - 515 93 MET H H 8.11 0.01 1 - 516 93 MET HA H 4.21 0.01 1 - 517 93 MET HB2 H 1.69 0.01 1 - 518 93 MET HB3 H 1.69 0.01 1 - 519 93 MET HG2 H 1.78 0.01 1 - 520 93 MET HG3 H 1.78 0.01 1 - 521 93 MET HE H 2.16 0.01 1 - 522 93 MET N N 115.45 0.1 1 - 523 94 THR H H 8.23 0.01 1 - 524 94 THR HA H 3.84 0.01 1 - 525 94 THR HB H 4.29 0.01 1 - 526 94 THR HG2 H 1.17 0.01 1 - 527 94 THR N N 113.15 0.1 1 - 528 95 GLN H H 7.40 0.01 1 - 529 95 GLN HA H 4.11 0.01 1 - 530 95 GLN HB2 H 2.16 0.01 1 - 531 95 GLN HB3 H 2.16 0.01 1 - 532 95 GLN HG2 H 2.50 0.01 2 - 533 95 GLN HG3 H 2.41 0.01 2 - 534 95 GLN HE21 H 7.30 0.01 2 - 535 95 GLN HE22 H 6.86 0.01 2 - 536 95 GLN NE2 N 112.00 0.1 1 - 538 96 LYS H H 7.50 0.01 1 - 539 96 LYS HA H 4.18 0.01 1 - 540 96 LYS HB2 H 1.50 0.01 1 - 541 96 LYS HB3 H 1.50 0.01 1 - 542 96 LYS HG2 H 1.29 0.01 1 - 543 96 LYS HG3 H 1.29 0.01 1 - 544 96 LYS HD2 H 1.07 0.01 1 - 545 96 LYS HD3 H 1.07 0.01 1 - 547 97 MET H H 7.71 0.01 1 - 548 97 MET HA H 4.42 0.01 1 - 549 97 MET HB2 H 1.87 0.01 1 - 550 97 MET HB3 H 1.87 0.01 1 - 551 97 MET HG2 H 2.55 0.01 2 - 552 97 MET HG3 H 2.26 0.01 2 - 554 98 SER H H 7.51 0.01 1 - 555 98 SER HA H 4.31 0.01 1 - 556 98 SER HB2 H 3.90 0.01 1 - 557 98 SER HB3 H 3.90 0.01 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr7099.str.corr b/train_model/shifts/bmr7099.str.corr deleted file mode 100644 index 765bf46..0000000 --- a/train_model/shifts/bmr7099.str.corr +++ /dev/null @@ -1,1270 +0,0 @@ -data_7099 - -#Corrected using PDB structure: 2GJ2A -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 17 G HA 4.15 4.88 -# 20 T HA 4.54 2.99 -# 41 L HA 4.97 4.09 -# 83 T HA 4.74 3.87 -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -# 69 T N 129.32 111.41 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#0.10 -0.02 0.16 N/A -0.03 0.13 -# -#bmr7099.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr7099.str file): -#HA CA CB CO N HN -#N/A +0.07 +0.07 N/A -0.03 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 +/-0.16 +/-0.18 N/A +/-0.41 +/-0.09 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.701 0.970 0.997 N/A 0.794 0.671 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.146 0.700 0.789 N/A 1.797 0.384 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -NMR Solution Structure of VP9 from White Spot Syndrome Virus -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Liu Y. . . - 2 Song J. X. . - 3 Hew C. L. . - - stop_ - - _BMRB_accession_number 7099 - _BMRB_flat_file_name bmr7099.str - _Entry_type new - _Submission_date 2006-05-05 - _Accession_date 2006-05-09 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 409 - '15N chemical shifts' 80 - '13C chemical shifts' 240 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -Identification of a Novel Nonstructural Protein VP9 from White Spot Syndrome -Virus: Its Structure Reveals a Ferredoxin Fold with Specific Metal Binding Sites. -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code . - _PubMed_ID 16956937 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Liu Y. . . - 2 Wu J. L. . - 3 Song J. X. . - 4 Sivaraman J. . . - 5 Hew C. L. . - - stop_ - - _Journal_abbreviation "J. Virol." - _Journal_volume ? - _Journal_issue ? - _Page_first ? - _Page_last ? - _Year 2006 - - loop_ - _Keyword - - WSSV - "Ferredoxin fold" - "Metal binding" - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_wsv230 - _Saveframe_category molecular_system - - _Mol_system_name wsv230 - _Abbreviation_common wsv230 - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - wsv230 $wsv230 - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'all free' - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 2GJI ? . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_wsv230 - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common wsv230 - _Name_variant . - _Abbreviation_common wsv230 - _Mol_thiol_state 'all free' - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 85 - _Mol_residue_sequence -; -GSHMATFQTDADFLLVGDDT -SRYEEVMKTFDTVEAVRKSD -LDDRVYMVCLKQGSTFVLNG -GIEELRLLTGDSTLEIQPMI -VPTTE -; - - loop_ - _Residue_seq_code - _Residue_author_seq_code - _Residue_label - - 1 -2 GLY 2 -1 SER 3 0 HIS 4 1 MET 5 2 ALA - 6 3 THR 7 4 PHE 8 5 GLN 9 6 THR 10 7 ASP - 11 8 ALA 12 9 ASP 13 10 PHE 14 11 LEU 15 12 LEU - 16 13 VAL 17 14 GLY 18 15 ASP 19 16 ASP 20 17 THR - 21 18 SER 22 19 ARG 23 20 TYR 24 21 GLU 25 22 GLU - 26 23 VAL 27 24 MET 28 25 LYS 29 26 THR 30 27 PHE - 31 28 ASP 32 29 THR 33 30 VAL 34 31 GLU 35 32 ALA - 36 33 VAL 37 34 ARG 38 35 LYS 39 36 SER 40 37 ASP - 41 38 LEU 42 39 ASP 43 40 ASP 44 41 ARG 45 42 VAL - 46 43 TYR 47 44 MET 48 45 VAL 49 46 CYS 50 47 LEU - 51 48 LYS 52 49 GLN 53 50 GLY 54 51 SER 55 52 THR - 56 53 PHE 57 54 VAL 58 55 LEU 59 56 ASN 60 57 GLY - 61 58 GLY 62 59 ILE 63 60 GLU 64 61 GLU 65 62 LEU - 66 63 ARG 67 64 LEU 68 65 LEU 69 66 THR 70 67 GLY - 71 68 ASP 72 69 SER 73 70 THR 74 71 LEU 75 72 GLU - 76 73 ILE 77 74 GLN 78 75 PRO 79 76 MET 80 77 ILE - 81 78 VAL 82 79 PRO 83 80 THR 84 81 THR 85 82 GLU - - stop_ - - _Sequence_homology_query_date 2006-10-26 - _Sequence_homology_query_revised_last_date 2006-10-05 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - GenBank AAK77784.1 "AF369029_115 ORF115 [shrimp white spotsyndrome virus]" 103.66 82 100 100 1e-39 - GenBank AAL33234.1 "wsv230 [shrimp white spot syndromevirus]" 103.66 82 100 100 1e-39 - GenBank AAL89153.1 "WSSV285 [shrimp white spot syndromevirus]" 103.66 82 100 100 1e-39 - GenBank AAO91648.1 "unknown [Shrimp white spot syndromevirus]" 89.47 95 99 99 1e-38 - REF NP_477752.1 "wsv230 [Shrimp white spot syndromevirus]" 103.66 82 100 100 1e-39 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $wsv230 "SHRIMP WHITE SPOT SYNDROME VIRUS" 342409 Viruses . Whispovirus "White spot syndrome virus 1" - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $wsv230 'recombinant technology' "E. coli" Escherichia coli . . - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $wsv230 3 mM . - "phosphate buffer" 20 mM . - H2O 90 % . - D2O 10 % . - - stop_ - -save_ - - -############################ -# Computer software used # -############################ - -save_NMRPipe - _Saveframe_category software - - _Name NMRPipe - _Version 2004 - - loop_ - _Task - - processing - - stop_ - - _Details "Delaglio, F." - -save_ - - -save_CYANA - _Saveframe_category software - - _Name CYANA - _Version 2.1 - - loop_ - _Task - - "structure solution" - refinement - - stop_ - - _Details "Guntert, P." - -save_ - - -save_NMRview - _Saveframe_category software - - _Name NMRview - _Version 5.2.2 - - loop_ - _Task - - "data analysis" - - stop_ - - _Details "Johnson, B.A." - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_NMR_spectrometer - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DRX - _Field_strength 500 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_applied_experiment - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -3D 13C-separated NOESY -3D 15N-separated NOESY -HCCH-TOCSY -HNCACB -CBCA(CO)NH -HSQC -; - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_cond_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 6.72 . pH - temperature 298 . K - 'ionic strength' 20 . mM - pressure 1 . atm - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_reference - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 "methyl protons" ppm 0.0 external indirect . . . 1.0 - DSS C 13 "methyl protons" ppm 0.0 . indirect . . . 0.251449530 - DSS N 15 "methyl protons" ppm 0.0 . indirect . . . 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique (geminal atoms and geminal methyl # -# groups with identical chemical shifts # -# are assumed to be assigned to # -# stereospecific atoms) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. Tyr HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons or Trp HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_set_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $sample_cond_1 - _Chem_shift_reference_set_label $chemical_shift_reference - _Mol_system_component_name wsv230 - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 4 MET HA H 4.64 0.000 . - 2 4 MET CA C 55.31 0.000 . - 3 4 MET CB C 32.65 0.000 . - 4 4 MET N N 121.38 0.000 . - 5 5 ALA H H 8.22 0.000 . - 6 5 ALA HA H 4.32 0.000 . - 7 5 ALA HB H 1.42 0.000 . - 8 5 ALA CA C 52.45 0.000 . - 9 5 ALA CB C 19.52 0.000 . - 10 5 ALA N N 124.94 0.000 . - 11 6 THR H H 7.76 0.000 . - 12 6 THR HA H 4.18 0.000 . - 13 6 THR HB H 3.90 0.000 . - 14 6 THR HG2 H 1.33 0.000 . - 15 6 THR CA C 62.53 0.000 . - 16 6 THR CB C 70.54 0.000 . - 17 6 THR CG2 C 22.38 0.000 . - 18 6 THR N N 112.54 0.000 . - 19 7 PHE H H 8.00 0.000 . - 20 7 PHE HA H 4.80 0.000 . - 21 7 PHE HB2 H 2.63 0.000 . - 22 7 PHE HB3 H 3.12 0.000 . - 23 7 PHE CA C 57.09 0.000 . - 24 7 PHE CB C 42.34 0.000 . - 25 7 PHE N N 124.25 0.000 . - 26 8 GLN H H 7.51 0.000 . - 27 8 GLN HA H 5.21 0.000 . - 28 8 GLN HB2 H 1.70 0.000 . - 29 8 GLN HB3 H 1.62 0.000 . - 30 8 GLN HG2 H 1.91 0.000 . - 31 8 GLN HG3 H 1.91 0.000 . - 32 8 GLN CA C 53.44 0.000 . - 33 8 GLN CB C 32.14 0.000 . - 34 8 GLN CG C 33.07 0.000 . - 35 8 GLN N N 124.85 0.000 . - 36 9 THR H H 8.52 0.000 . - 37 9 THR HA H 4.45 0.000 . - 38 9 THR HB H 3.78 0.000 . - 39 9 THR HG2 H 1.17 0.000 . - 40 9 THR CA C 60.76 0.000 . - 41 9 THR CB C 69.52 0.000 . - 42 9 THR CG2 C 21.18 0.000 . - 43 9 THR N N 115.07 0.000 . - 44 10 ASP H H 8.02 0.000 . - 45 10 ASP HA H 4.76 0.000 . - 46 10 ASP HB2 H 2.51 0.000 . - 47 10 ASP HB3 H 2.86 0.000 . - 48 10 ASP CA C 52.61 0.000 . - 49 10 ASP CB C 40.99 0.000 . - 50 10 ASP N N 125.43 0.000 . - 51 11 ALA H H 8.24 0.000 . - 52 11 ALA HA H 4.74 0.000 . - 53 11 ALA HB H 1.41 0.000 . - 54 11 ALA CA C 50.46 0.000 . - 55 11 ALA CB C 22.47 0.000 . - 56 11 ALA N N 126.24 0.000 . - 57 12 ASP H H 7.68 0.000 . - 58 12 ASP HA H 4.46 0.000 . - 59 12 ASP HB2 H 2.44 0.000 . - 60 12 ASP HB3 H 2.90 0.000 . - 61 12 ASP CA C 55.50 0.000 . - 62 12 ASP CB C 41.26 0.000 . - 63 12 ASP N N 119.03 0.000 . - 64 13 PHE H H 7.76 0.000 . - 65 13 PHE HA H 5.02 0.000 . - 66 13 PHE HB2 H 3.13 0.000 . - 67 13 PHE HB3 H 2.98 0.000 . - 68 13 PHE HD1 H 7.20 0.000 . - 69 13 PHE HE1 H 6.35 0.000 . - 70 13 PHE CA C 55.70 0.000 . - 71 13 PHE CB C 40.92 0.000 . - 72 13 PHE N N 115.04 0.000 . - 73 14 LEU H H 8.93 0.000 . - 74 14 LEU HA H 5.32 0.000 . - 75 14 LEU HB2 H 1.24 0.000 . - 76 14 LEU HB3 H 1.72 0.000 . - 77 14 LEU HG H 1.50 0.000 . - 78 14 LEU HD1 H 0.78 0.000 . - 79 14 LEU HD2 H 0.72 0.000 . - 80 14 LEU CA C 52.92 0.000 . - 82 14 LEU CG C 26.94 0.000 . - 83 14 LEU CD1 C 25.24 0.000 . - 84 14 LEU CD2 C 23.52 0.000 . - 85 14 LEU N N 117.25 0.000 . - 86 15 LEU H H 9.13 0.000 . - 87 15 LEU HA H 4.97 0.000 . - 88 15 LEU HB2 H 1.09 0.000 . - 89 15 LEU HB3 H 1.54 0.000 . - 90 15 LEU HG H 1.41 0.000 . - 91 15 LEU HD1 H 0.59 0.000 . - 92 15 LEU HD2 H 0.40 0.000 . - 93 15 LEU CA C 53.34 0.000 . - 94 15 LEU CB C 45.38 0.000 . - 95 15 LEU CG C 26.44 0.000 . - 96 15 LEU CD1 C 24.60 0.000 . - 97 15 LEU CD2 C 25.26 0.000 . - 98 15 LEU N N 121.68 0.000 . - 99 16 VAL H H 8.49 0.000 . - 100 16 VAL HA H 5.45 0.000 . - 101 16 VAL HB H 1.82 0.000 . - 102 16 VAL HG1 H 0.77 0.000 . - 103 16 VAL HG2 H 0.80 0.000 . - 104 16 VAL CA C 59.88 0.000 . - 105 16 VAL CB C 35.44 0.000 . - 106 16 VAL CG1 C 21.01 0.000 . - 107 16 VAL CG2 C 20.95 0.000 . - 108 16 VAL N N 121.54 0.000 . - 109 17 GLY H H 8.57 0.000 . - 110 17 GLY HA2 H 3.97 0.000 . - 111 17 GLY HA3 H 4.14 0.000 . - 112 17 GLY CA C 46.02 0.000 . - 113 17 GLY N N 114.63 0.000 . - 114 18 ASP H H 8.35 0.000 . - 115 18 ASP HA H 4.54 0.000 . - 116 18 ASP HB2 H 2.53 0.000 . - 117 18 ASP HB3 H 2.65 0.000 . - 118 18 ASP CA C 55.44 0.000 . - 119 18 ASP CB C 41.69 0.000 . - 120 18 ASP N N 114.88 0.000 . - 121 19 ASP H H 8.01 0.000 . - 122 19 ASP HA H 4.79 0.000 . - 123 19 ASP HB2 H 2.38 0.000 . - 124 19 ASP HB3 H 2.51 0.000 . - 125 19 ASP CA C 52.49 0.000 . - 126 19 ASP CB C 40.68 0.000 . - 127 19 ASP N N 119.21 0.000 . - 128 20 THR H H 7.95 0.000 . - 129 20 THR HA H 4.44 0.000 . - 130 20 THR HB H 3.78 0.000 . - 131 20 THR HG2 H 1.18 0.000 . - 132 20 THR CA C 60.63 0.000 . - 133 20 THR CB C 70.29 0.000 . - 134 20 THR CG2 C 21.21 0.000 . - 135 20 THR N N 112.84 0.000 . - 136 21 SER H H 7.68 0.000 . - 137 21 SER HA H 3.89 0.000 . - 138 21 SER CA C 62.17 0.000 . - 139 21 SER CB C 63.12 0.000 . - 140 21 SER N N 118.00 0.000 . - 141 22 ARG H H 9.23 0.000 . - 142 22 ARG HA H 4.78 0.000 . - 143 22 ARG HB2 H 2.14 0.000 . - 144 22 ARG HB3 H 1.59 0.000 . - 145 22 ARG HG2 H 1.51 0.000 . - 146 22 ARG HG3 H 1.66 0.000 . - 147 22 ARG HD2 H 3.09 0.000 . - 148 22 ARG HD3 H 3.09 0.000 . - 149 22 ARG CA C 55.54 0.000 . - 150 22 ARG CB C 30.44 0.000 . - 151 22 ARG CG C 27.69 0.000 . - 152 22 ARG CD C 43.16 0.000 . - 153 22 ARG N N 119.59 0.000 . - 154 23 TYR H H 7.48 0.000 . - 155 23 TYR HA H 3.82 0.000 . - 156 23 TYR HB2 H 2.14 0.000 . - 157 23 TYR HB3 H 2.38 0.000 . - 158 23 TYR CA C 60.20 0.000 . - 159 23 TYR CB C 35.73 0.000 . - 160 23 TYR N N 120.45 0.000 . - 161 24 GLU H H 8.74 0.000 . - 162 24 GLU HA H 3.60 0.000 . - 163 24 GLU HB2 H 2.00 0.000 . - 164 24 GLU HB3 H 1.91 0.000 . - 165 24 GLU HG2 H 2.08 0.000 . - 166 24 GLU HG3 H 2.19 0.000 . - 167 24 GLU CA C 60.75 0.000 . - 168 24 GLU CB C 29.14 0.000 . - 169 24 GLU CG C 37.24 0.000 . - 170 24 GLU N N 118.29 0.000 . - 171 25 GLU H H 8.28 0.000 . - 172 25 GLU HA H 3.83 0.000 . - 173 25 GLU HB2 H 2.04 0.000 . - 174 25 GLU HB3 H 1.88 0.000 . - 175 25 GLU HG2 H 2.17 0.000 . - 176 25 GLU HG3 H 2.17 0.000 . - 177 25 GLU CA C 58.95 0.000 . - 178 25 GLU CB C 29.58 0.000 . - 179 25 GLU CG C 35.96 0.000 . - 180 25 GLU N N 117.53 0.000 . - 181 26 VAL H H 8.01 0.000 . - 182 26 VAL HA H 3.68 0.000 . - 183 26 VAL HB H 1.90 0.000 . - 184 26 VAL HG1 H 0.93 0.000 . - 185 26 VAL HG2 H 0.90 0.000 . - 186 26 VAL CA C 65.97 0.000 . - 187 26 VAL CB C 32.16 0.000 . - 188 26 VAL CG1 C 23.90 0.000 . - 189 26 VAL CG2 C 23.90 0.000 . - 190 26 VAL N N 117.19 0.000 . - 191 27 MET H H 8.46 0.000 . - 192 27 MET HA H 4.89 0.000 . - 193 27 MET HB2 H 2.14 0.000 . - 194 27 MET HB3 H 1.81 0.000 . - 195 27 MET HG2 H 2.79 0.000 . - 196 27 MET HG3 H 2.25 0.000 . - 197 27 MET CA C 56.55 0.000 . - 198 27 MET CB C 29.57 0.000 . - 199 27 MET CG C 32.09 0.000 . - 200 27 MET N N 118.14 0.000 . - 201 28 LYS H H 7.68 0.000 . - 202 28 LYS HA H 4.18 0.000 . - 203 28 LYS HB2 H 1.79 0.000 . - 204 28 LYS HB3 H 1.90 0.000 . - 205 28 LYS HG2 H 1.43 0.000 . - 206 28 LYS HG3 H 1.43 0.000 . - 207 28 LYS HD2 H 1.65 0.000 . - 208 28 LYS HD3 H 1.61 0.000 . - 209 28 LYS HE2 H 2.88 0.000 . - 210 28 LYS HE3 H 2.92 0.000 . - 211 28 LYS CA C 57.84 0.000 . - 212 28 LYS CB C 31.40 0.000 . - 213 28 LYS CG C 26.79 0.000 . - 214 28 LYS CD C 26.89 0.000 . - 215 28 LYS CE C 41.73 0.000 . - 216 28 LYS N N 114.75 0.000 . - 217 29 THR H H 7.63 0.000 . - 218 29 THR HA H 4.12 0.000 . - 219 29 THR HB H 3.67 0.000 . - 220 29 THR HG2 H 1.26 0.000 . - 221 29 THR CA C 63.47 0.000 . - 222 29 THR CB C 69.88 0.000 . - 223 29 THR N N 109.00 0.000 . - 224 30 PHE H H 7.51 0.000 . - 225 30 PHE HA H 4.67 0.000 . - 226 30 PHE HB2 H 3.21 0.000 . - 227 30 PHE HB3 H 3.37 0.000 . - 228 30 PHE CA C 57.97 0.000 . - 229 30 PHE CB C 39.69 0.000 . - 230 30 PHE N N 121.52 0.000 . - 231 31 ASP H H 8.93 0.000 . - 232 31 ASP HA H 4.42 0.000 . - 233 31 ASP HB2 H 2.71 0.000 . - 234 31 ASP HB3 H 2.86 0.000 . - 235 31 ASP CA C 56.17 0.000 . - 236 31 ASP CB C 40.34 0.000 . - 237 31 ASP N N 124.04 0.000 . - 238 32 THR H H 7.39 0.000 . - 239 32 THR HA H 4.06 0.000 . - 240 32 THR HG2 H 1.63 0.000 . - 241 32 THR CA C 61.53 0.000 . - 242 32 THR CB C 70.12 0.000 . - 243 32 THR N N 106.02 0.000 . - 244 33 VAL H H 7.39 0.000 . - 245 33 VAL HA H 3.82 0.000 . - 246 33 VAL HB H 2.33 0.000 . - 247 33 VAL HG1 H 0.56 0.000 . - 248 33 VAL HG2 H 0.88 0.000 . - 249 33 VAL CA C 63.36 0.000 . - 250 33 VAL CB C 33.05 0.000 . - 251 33 VAL CG1 C 21.53 0.000 . - 252 33 VAL CG2 C 22.85 0.000 . - 253 33 VAL N N 122.50 0.000 . - 254 34 GLU H H 9.33 0.000 . - 255 34 GLU HA H 4.17 0.000 . - 256 34 GLU HB2 H 1.56 0.000 . - 257 34 GLU HB3 H 1.67 0.000 . - 258 34 GLU HG2 H 1.98 0.000 . - 259 34 GLU HG3 H 2.10 0.000 . - 260 34 GLU CA C 57.22 0.000 . - 261 34 GLU CB C 31.16 0.000 . - 262 34 GLU CG C 35.64 0.000 . - 263 34 GLU N N 129.93 0.000 . - 264 35 ALA H H 7.86 0.000 . - 265 35 ALA HA H 4.48 0.000 . - 266 35 ALA HB H 1.22 0.000 . - 267 35 ALA CA C 51.45 0.000 . - 268 35 ALA CB C 22.54 0.000 . - 269 35 ALA N N 118.74 0.000 . - 270 36 VAL H H 8.40 0.000 . - 271 36 VAL HA H 5.11 0.000 . - 272 36 VAL HB H 1.89 0.000 . - 273 36 VAL HG1 H 0.81 0.000 . - 274 36 VAL HG2 H 0.88 0.000 . - 275 36 VAL CA C 59.85 0.000 . - 276 36 VAL CB C 34.13 0.000 . - 277 36 VAL CG1 C 20.95 0.000 . - 278 36 VAL CG2 C 21.49 0.000 . - 279 36 VAL N N 118.29 0.000 . - 280 37 ARG H H 8.93 0.000 . - 281 37 ARG HA H 4.70 0.000 . - 282 37 ARG HB2 H 1.67 0.000 . - 283 37 ARG HB3 H 1.53 0.000 . - 284 37 ARG HG2 H 1.39 0.000 . - 285 37 ARG HG3 H 1.48 0.000 . - 286 37 ARG HD2 H 3.04 0.000 . - 287 37 ARG HD3 H 3.04 0.000 . - 288 37 ARG CA C 54.36 0.000 . - 289 37 ARG CB C 33.71 0.000 . - 290 37 ARG CG C 27.07 0.000 . - 291 37 ARG CD C 43.43 0.000 . - 292 37 ARG N N 124.34 0.000 . - 293 38 LYS H H 8.72 0.000 . - 294 38 LYS HA H 3.15 0.000 . - 295 38 LYS HB2 H 1.19 0.000 . - 296 38 LYS HB3 H 1.34 0.000 . - 297 38 LYS HG2 H 0.89 0.000 . - 298 38 LYS HG3 H 0.89 0.000 . - 299 38 LYS HD2 H 1.48 0.000 . - 300 38 LYS HD3 H 1.59 0.000 . - 301 38 LYS HE2 H 2.87 0.000 . - 302 38 LYS HE3 H 2.91 0.000 . - 303 38 LYS CA C 56.61 0.000 . - 304 38 LYS CB C 32.36 0.000 . - 305 38 LYS CG C 23.83 0.000 . - 306 38 LYS CD C 28.92 0.000 . - 307 38 LYS CE C 41.54 0.000 . - 308 38 LYS N N 127.96 0.000 . - 309 39 SER H H 8.49 0.000 . - 310 39 SER HA H 4.26 0.000 . - 311 39 SER CA C 58.28 0.000 . - 312 39 SER CB C 63.52 0.000 . - 313 39 SER N N 120.95 0.000 . - 314 40 ASP H H 8.62 0.000 . - 315 40 ASP HA H 4.38 0.000 . - 316 40 ASP HB2 H 2.48 0.000 . - 317 40 ASP HB3 H 2.61 0.000 . - 318 40 ASP CA C 55.68 0.000 . - 319 40 ASP CB C 40.87 0.000 . - 320 40 ASP N N 124.63 0.000 . - 321 41 LEU H H 7.98 0.000 . - 322 41 LEU HA H 4.87 0.000 . - 323 41 LEU CA C 55.28 0.000 . - 324 41 LEU CB C 43.56 0.000 . - 325 41 LEU N N 117.59 0.000 . - 326 42 ASP H H 7.01 0.000 . - 327 42 ASP HA H 4.56 0.000 . - 328 42 ASP HB2 H 2.32 0.000 . - 329 42 ASP HB3 H 2.61 0.000 . - 330 42 ASP CA C 53.56 0.000 . - 331 42 ASP CB C 43.25 0.000 . - 332 42 ASP N N 118.80 0.000 . - 333 43 ASP H H 8.48 0.000 . - 334 43 ASP HA H 4.30 0.000 . - 335 43 ASP HB2 H 2.69 0.000 . - 336 43 ASP HB3 H 2.62 0.000 . - 337 43 ASP CA C 56.02 0.000 . - 338 43 ASP CB C 40.71 0.000 . - 339 43 ASP N N 124.40 0.000 . - 340 44 ARG H H 8.53 0.000 . - 341 44 ARG HA H 4.42 0.000 . - 342 44 ARG HB2 H 1.68 0.000 . - 343 44 ARG HB3 H 2.24 0.000 . - 344 44 ARG HG2 H 1.61 0.000 . - 345 44 ARG HG3 H 1.61 0.000 . - 346 44 ARG HD2 H 3.19 0.000 . - 347 44 ARG HD3 H 3.19 0.000 . - 348 44 ARG CA C 56.97 0.000 . - 349 44 ARG CB C 31.11 0.000 . - 350 44 ARG CG C 28.45 0.000 . - 351 44 ARG CD C 43.73 0.000 . - 352 44 ARG N N 118.05 0.000 . - 353 45 VAL H H 7.24 0.000 . - 354 45 VAL HA H 4.94 0.000 . - 355 45 VAL HB H 2.02 0.000 . - 356 45 VAL HG1 H 0.86 0.000 . - 357 45 VAL HG2 H 0.88 0.000 . - 358 45 VAL CA C 61.72 0.000 . - 359 45 VAL CB C 34.34 0.000 . - 360 45 VAL CG1 C 21.44 0.000 . - 361 45 VAL CG2 C 21.45 0.000 . - 362 45 VAL N N 114.88 0.000 . - 363 46 TYR H H 9.56 0.000 . - 364 46 TYR HA H 4.80 0.000 . - 365 46 TYR HB2 H 2.99 0.000 . - 366 46 TYR HB3 H 2.38 0.000 . - 367 46 TYR HD1 H 6.85 0.000 . - 368 46 TYR HD2 H 6.86 0.000 . - 369 46 TYR HE1 H 6.72 0.000 . - 370 46 TYR HE2 H 6.73 0.000 . - 371 46 TYR CA C 56.87 0.000 . - 372 46 TYR CB C 42.23 0.000 . - 373 46 TYR N N 127.04 0.000 . - 374 47 MET H H 9.15 0.000 . - 375 47 MET HA H 4.55 0.000 . - 376 47 MET HB2 H 1.85 0.000 . - 377 47 MET HB3 H 1.77 0.000 . - 378 47 MET HG2 H 2.30 0.000 . - 379 47 MET HG3 H 2.21 0.000 . - 380 47 MET CA C 55.35 0.000 . - 381 47 MET CB C 34.56 0.000 . - 382 47 MET CG C 32.06 0.000 . - 383 47 MET N N 121.17 0.000 . - 384 48 VAL H H 8.98 0.000 . - 385 48 VAL HA H 3.89 0.000 . - 386 48 VAL HB H 1.89 0.000 . - 387 48 VAL HG1 H 0.10 0.000 . - 388 48 VAL HG2 H 0.34 0.000 . - 389 48 VAL CA C 62.20 0.000 . - 390 48 VAL CB C 31.19 0.000 . - 391 48 VAL CG1 C 23.05 0.000 . - 392 48 VAL CG2 C 21.91 0.000 . - 393 48 VAL N N 126.93 0.000 . - 394 49 CYS H H 8.37 0.000 . - 395 49 CYS HA H 4.55 0.000 . - 396 49 CYS HB2 H 2.86 0.000 . - 397 49 CYS HB3 H 2.93 0.000 . - 398 49 CYS CA C 55.92 0.000 . - 399 49 CYS CB C 28.77 0.000 . - 400 49 CYS N N 123.47 0.000 . - 401 50 LEU H H 8.90 0.000 . - 402 50 LEU HA H 4.64 0.000 . - 403 50 LEU HB2 H 1.71 0.000 . - 404 50 LEU HB3 H 1.49 0.000 . - 405 50 LEU HG H 1.67 0.000 . - 406 50 LEU HD1 H 0.78 0.000 . - 407 50 LEU HD2 H 0.66 0.000 . - 408 50 LEU CA C 54.21 0.000 . - 410 50 LEU CG C 27.48 0.000 . - 411 50 LEU CD1 C 26.26 0.000 . - 412 50 LEU CD2 C 25.77 0.000 . - 413 50 LEU N N 125.75 0.000 . - 414 51 LYS H H 8.36 0.000 . - 415 51 LYS HA H 4.05 0.000 . - 416 51 LYS HB2 H 1.72 0.000 . - 417 51 LYS HB3 H 1.55 0.000 . - 418 51 LYS HG2 H 1.10 0.000 . - 419 51 LYS HG3 H 1.37 0.000 . - 420 51 LYS HD2 H 1.63 0.000 . - 421 51 LYS HD3 H 1.63 0.000 . - 422 51 LYS HE2 H 2.76 0.000 . - 423 51 LYS HE3 H 2.89 0.000 . - 424 51 LYS CA C 57.13 0.000 . - 425 51 LYS CB C 33.01 0.000 . - 426 51 LYS CG C 26.42 0.000 . - 427 51 LYS CD C 29.58 0.000 . - 428 51 LYS CE C 42.38 0.000 . - 429 51 LYS N N 122.07 0.000 . - 430 52 GLN H H 8.66 0.000 . - 431 52 GLN HA H 4.05 0.000 . - 432 52 GLN CA C 57.66 0.000 . - 433 52 GLN CB C 28.30 0.000 . - 434 52 GLN N N 124.51 0.000 . - 435 53 GLY H H 9.01 0.000 . - 436 53 GLY HA2 H 4.13 0.000 . - 437 53 GLY HA3 H 3.72 0.000 . - 438 53 GLY CA C 45.66 0.000 . - 439 53 GLY N N 114.82 0.000 . - 440 54 SER H H 8.00 0.000 . - 441 54 SER HA H 4.61 0.000 . - 442 54 SER HB2 H 3.66 0.000 . - 443 54 SER HB3 H 3.94 0.000 . - 444 54 SER CA C 59.35 0.000 . - 445 54 SER CB C 65.02 0.000 . - 446 54 SER N N 116.83 0.000 . - 447 55 THR H H 8.30 0.000 . - 448 55 THR HA H 4.44 0.000 . - 449 55 THR HB H 3.70 0.000 . - 450 55 THR HG2 H 0.87 0.000 . - 451 55 THR CA C 61.90 0.000 . - 452 55 THR CB C 70.81 0.000 . - 453 55 THR N N 116.66 0.000 . - 454 56 PHE H H 9.00 0.000 . - 455 56 PHE HA H 4.43 0.000 . - 456 56 PHE HB2 H 2.98 0.000 . - 457 56 PHE HB3 H 2.98 0.000 . - 458 56 PHE HD1 H 6.89 0.000 . - 459 56 PHE HE1 H 6.42 0.000 . - 460 56 PHE HZ H 6.12 0.000 . - 461 56 PHE CA C 58.15 0.000 . - 462 56 PHE CB C 40.84 0.000 . - 463 56 PHE N N 128.91 0.000 . - 464 57 VAL H H 7.39 0.000 . - 465 57 VAL HA H 4.44 0.000 . - 466 57 VAL HB H 1.63 0.000 . - 467 57 VAL HG1 H 0.66 0.000 . - 468 57 VAL HG2 H 0.66 0.000 . - 469 57 VAL CA C 60.63 0.000 . - 471 57 VAL CG1 C 20.91 0.000 . - 472 57 VAL CG2 C 20.91 0.000 . - 473 57 VAL N N 126.05 0.000 . - 474 58 LEU H H 8.70 0.000 . - 475 58 LEU HA H 4.54 0.000 . - 476 58 LEU HB2 H 1.32 0.000 . - 477 58 LEU HB3 H 1.66 0.000 . - 478 58 LEU HG H 1.33 0.000 . - 479 58 LEU HD1 H 0.75 0.000 . - 480 58 LEU HD2 H 0.67 0.000 . - 481 58 LEU CA C 52.49 0.000 . - 483 58 LEU CG C 26.22 0.000 . - 484 58 LEU CD1 C 25.49 0.000 . - 485 58 LEU CD2 C 25.77 0.000 . - 486 58 LEU N N 126.00 0.000 . - 487 59 ASN H H 9.57 0.000 . - 488 59 ASN HA H 4.41 0.000 . - 489 59 ASN HB2 H 2.76 0.000 . - 490 59 ASN HB3 H 2.67 0.000 . - 491 59 ASN CA C 56.56 0.000 . - 492 59 ASN CB C 38.23 0.000 . - 493 59 ASN N N 129.21 0.000 . - 494 60 GLY H H 8.93 0.000 . - 495 60 GLY HA2 H 3.77 0.000 . - 496 60 GLY HA3 H 4.18 0.000 . - 497 60 GLY CA C 45.15 0.000 . - 498 60 GLY N N 107.63 0.000 . - 499 61 GLY H H 7.32 0.000 . - 500 61 GLY HA2 H 4.19 0.000 . - 501 61 GLY HA3 H 3.52 0.000 . - 502 61 GLY CA C 45.63 0.000 . - 503 61 GLY N N 106.08 0.000 . - 504 62 ILE H H 8.54 0.000 . - 505 62 ILE HA H 3.56 0.000 . - 506 62 ILE HB H 1.60 0.000 . - 507 62 ILE HG12 H 1.06 0.000 . - 508 62 ILE HG13 H 1.11 0.000 . - 509 62 ILE HG2 H 0.77 0.000 . - 510 62 ILE HD1 H 0.65 0.000 . - 511 62 ILE CA C 63.34 0.000 . - 512 62 ILE CB C 38.10 0.000 . - 513 62 ILE CG1 C 29.44 0.000 . - 514 62 ILE CG2 C 17.39 0.000 . - 515 62 ILE CD1 C 14.20 0.000 . - 516 62 ILE N N 121.15 0.000 . - 517 63 GLU H H 8.73 0.000 . - 518 63 GLU HA H 3.86 0.000 . - 519 63 GLU HB2 H 1.99 0.000 . - 520 63 GLU HB3 H 1.99 0.000 . - 521 63 GLU HG2 H 2.29 0.000 . - 522 63 GLU HG3 H 2.29 0.000 . - 523 63 GLU CA C 59.65 0.000 . - 524 63 GLU CB C 28.98 0.000 . - 525 63 GLU CG C 36.45 0.000 . - 526 63 GLU N N 120.90 0.000 . - 527 64 GLU H H 7.23 0.000 . - 528 64 GLU HA H 4.06 0.000 . - 529 64 GLU HB2 H 1.81 0.000 . - 530 64 GLU HB3 H 1.81 0.000 . - 531 64 GLU HG2 H 2.12 0.000 . - 532 64 GLU HG3 H 2.12 0.000 . - 533 64 GLU CA C 59.19 0.000 . - 534 64 GLU CB C 29.74 0.000 . - 535 64 GLU CG C 36.67 0.000 . - 536 64 GLU N N 119.77 0.000 . - 537 65 LEU H H 7.21 0.000 . - 538 65 LEU HA H 4.19 0.000 . - 539 65 LEU HB2 H 1.59 0.000 . - 540 65 LEU HB3 H 1.49 0.000 . - 541 65 LEU HG H 1.63 0.000 . - 542 65 LEU HD1 H 0.87 0.000 . - 543 65 LEU HD2 H 0.72 0.000 . - 544 65 LEU CA C 57.22 0.000 . - 545 65 LEU CB C 42.32 0.000 . - 546 65 LEU CG C 26.96 0.000 . - 547 65 LEU CD1 C 24.57 0.000 . - 548 65 LEU CD2 C 25.30 0.000 . - 549 65 LEU N N 118.46 0.000 . - 550 66 ARG H H 8.49 0.000 . - 551 66 ARG HA H 3.79 0.000 . - 552 66 ARG HB2 H 2.04 0.000 . - 553 66 ARG HB3 H 2.04 0.000 . - 554 66 ARG HG2 H 1.64 0.000 . - 555 66 ARG HG3 H 1.64 0.000 . - 556 66 ARG HD2 H 2.81 0.000 . - 557 66 ARG HD3 H 3.04 0.000 . - 558 66 ARG CA C 60.14 0.000 . - 559 66 ARG CB C 29.63 0.000 . - 560 66 ARG CG C 29.18 0.000 . - 561 66 ARG CD C 43.62 0.000 . - 562 66 ARG N N 122.33 0.000 . - 563 67 LEU H H 7.71 0.000 . - 564 67 LEU HA H 4.03 0.000 . - 565 67 LEU HB2 H 1.64 0.000 . - 566 67 LEU HB3 H 1.79 0.000 . - 567 67 LEU HG H 1.63 0.000 . - 568 67 LEU HD1 H 0.84 0.000 . - 569 67 LEU HD2 H 0.82 0.000 . - 570 67 LEU CA C 58.04 0.000 . - 572 67 LEU CG C 26.96 0.000 . - 573 67 LEU CD1 C 24.67 0.000 . - 574 67 LEU CD2 C 24.74 0.000 . - 575 67 LEU N N 120.75 0.000 . - 576 68 LEU H H 8.22 0.000 . - 577 68 LEU HA H 4.03 0.000 . - 578 68 LEU HB2 H 1.49 0.000 . - 579 68 LEU HB3 H 1.85 0.000 . - 580 68 LEU HG H 1.42 0.000 . - 581 68 LEU HD1 H 0.95 0.000 . - 582 68 LEU HD2 H 0.95 0.000 . - 583 68 LEU CA C 57.86 0.000 . - 584 68 LEU CB C 43.71 0.000 . - 585 68 LEU CG C 27.41 0.000 . - 586 68 LEU CD1 C 25.35 0.000 . - 587 68 LEU CD2 C 25.35 0.000 . - 588 68 LEU N N 118.83 0.000 . - 589 69 THR H H 7.94 0.000 . - 590 69 THR HA H 3.97 0.000 . - 591 69 THR HB H 3.79 0.000 . - 592 69 THR HG2 H 1.03 0.000 . - 593 69 THR CA C 63.16 0.000 . - 594 69 THR CB C 70.83 0.000 . - 595 69 THR N N 129.32 0.000 . - 596 70 GLY H H 7.55 0.000 . - 597 70 GLY HA2 H 4.09 0.000 . - 598 70 GLY HA3 H 3.75 0.000 . - 599 70 GLY CA C 45.96 0.000 . - 600 70 GLY N N 111.16 0.000 . - 601 71 ASP H H 7.85 0.000 . - 602 71 ASP HA H 5.04 0.000 . - 603 71 ASP HB2 H 3.25 0.000 . - 604 71 ASP HB3 H 2.83 0.000 . - 605 71 ASP CA C 52.05 0.000 . - 606 71 ASP CB C 41.92 0.000 . - 607 71 ASP N N 119.31 0.000 . - 608 72 SER H H 8.47 0.000 . - 609 72 SER HA H 3.98 0.000 . - 610 72 SER HB2 H 3.87 0.000 . - 611 72 SER HB3 H 3.87 0.000 . - 612 72 SER CA C 60.85 0.000 . - 613 72 SER CB C 62.91 0.000 . - 614 72 SER N N 119.65 0.000 . - 615 73 THR H H 8.18 0.000 . - 616 73 THR HA H 4.20 0.000 . - 617 73 THR HB H 3.90 0.000 . - 618 73 THR CA C 62.08 0.000 . - 619 73 THR CB C 70.52 0.000 . - 620 73 THR N N 110.69 0.000 . - 621 74 LEU H H 6.61 0.000 . - 622 74 LEU HA H 4.42 0.000 . - 623 74 LEU HB2 H 1.41 0.000 . - 624 74 LEU HB3 H 1.75 0.000 . - 625 74 LEU HG H 1.27 0.000 . - 626 74 LEU HD1 H 0.45 0.000 . - 627 74 LEU HD2 H 0.42 0.000 . - 628 74 LEU CA C 56.97 0.000 . - 629 74 LEU CB C 43.34 0.000 . - 630 74 LEU CG C 26.82 0.000 . - 631 74 LEU CD1 C 27.43 0.000 . - 632 74 LEU CD2 C 26.31 0.000 . - 633 74 LEU N N 123.79 0.000 . - 634 75 GLU H H 9.27 0.000 . - 635 75 GLU HA H 4.51 0.000 . - 636 75 GLU HB2 H 1.93 0.000 . - 637 75 GLU HB3 H 1.73 0.000 . - 638 75 GLU HG2 H 2.27 0.000 . - 639 75 GLU HG3 H 2.21 0.000 . - 640 75 GLU CA C 54.80 0.000 . - 641 75 GLU CB C 33.75 0.000 . - 642 75 GLU CG C 35.77 0.000 . - 644 76 ILE H H 7.68 0.000 . - 645 76 ILE HA H 4.86 0.000 . - 646 76 ILE HB H 0.96 0.000 . - 647 76 ILE HG12 H 0.50 0.000 . - 648 76 ILE HG13 H 1.08 0.000 . - 649 76 ILE HG2 H 0.24 0.000 . - 650 76 ILE HD1 H -0.29 0.000 . - 651 76 ILE CA C 60.27 0.000 . - 652 76 ILE CB C 39.83 0.000 . - 653 76 ILE CG1 C 27.82 0.000 . - 654 76 ILE CG2 C 17.22 0.000 . - 655 76 ILE CD1 C 12.78 0.000 . - 656 76 ILE N N 119.66 0.000 . - 657 77 GLN H H 9.09 0.000 . - 658 77 GLN HA H 4.99 0.000 . - 659 77 GLN HG2 H 2.25 0.000 . - 660 77 GLN HG3 H 2.17 0.000 . - 661 77 GLN CA C 52.01 0.000 . - 662 77 GLN CB C 31.08 0.000 . - 663 77 GLN CG C 32.87 0.000 . - 664 77 GLN N N 127.27 0.000 . - 665 78 PRO HA H 4.67 0.000 . - 666 78 PRO HB2 H 2.31 0.000 . - 667 78 PRO HG2 H 2.00 0.000 . - 668 78 PRO HD2 H 3.73 0.000 . - 669 78 PRO CA C 62.39 0.000 . - 670 78 PRO CB C 32.24 0.000 . - 671 78 PRO CG C 27.31 0.000 . - 672 78 PRO CD C 50.56 0.000 . - 673 79 MET H H 8.32 0.000 . - 674 79 MET HA H 4.31 0.000 . - 675 79 MET HB2 H 1.77 0.000 . - 676 79 MET HB3 H 1.96 0.000 . - 677 79 MET HG2 H 2.38 0.000 . - 678 79 MET HG3 H 2.40 0.000 . - 679 79 MET CA C 56.02 0.000 . - 680 79 MET CB C 33.01 0.000 . - 681 79 MET CG C 32.27 0.000 . - 683 80 ILE H H 8.02 0.000 . - 684 80 ILE HA H 4.14 0.000 . - 685 80 ILE HB H 1.73 0.000 . - 686 80 ILE HG12 H 1.39 0.000 . - 687 80 ILE HG13 H 1.39 0.000 . - 688 80 ILE HG2 H 1.09 0.000 . - 689 80 ILE HD1 H 0.77 0.000 . - 690 80 ILE CA C 60.38 0.000 . - 691 80 ILE CB C 38.86 0.000 . - 692 80 ILE CD1 C 17.39 0.000 . - 693 80 ILE N N 123.09 0.000 . - 694 81 VAL H H 8.33 0.000 . - 695 81 VAL HA H 4.15 0.000 . - 696 81 VAL HB H 2.01 0.000 . - 697 81 VAL HG1 H 0.77 0.000 . - 698 81 VAL HG2 H 0.87 0.000 . - 699 81 VAL CA C 59.69 0.000 . - 700 81 VAL CB C 32.60 0.000 . - 701 81 VAL N N 127.56 0.000 . - 702 82 PRO HA H 4.42 0.000 . - 703 82 PRO HB2 H 2.25 0.000 . - 704 82 PRO HG2 H 1.98 0.000 . - 705 82 PRO HD2 H 3.85 0.000 . - 706 82 PRO CA C 63.11 0.000 . - 707 82 PRO CB C 32.32 0.000 . - 708 82 PRO CG C 27.42 0.000 . - 709 82 PRO CD C 51.21 0.000 . - 710 83 THR H H 8.24 0.000 . - 711 83 THR HA H 4.64 0.000 . - 712 83 THR HB H 4.42 0.000 . - 713 83 THR HG2 H 1.17 0.000 . - 717 84 THR H H 8.17 0.000 . - 718 84 THR HA H 4.45 0.000 . - 722 85 GLU H H 7.98 0.000 . - 723 85 GLU HA H 4.03 0.000 . - 724 85 GLU HG2 H 2.32 0.000 . - 725 85 GLU HG3 H 2.39 0.000 . - 728 85 GLU CG C 33.75 0.000 . - - stop_ - -save_ - diff --git a/train_model/shifts/bmr7197.str.corr b/train_model/shifts/bmr7197.str.corr deleted file mode 100644 index 9a1f4dc..0000000 --- a/train_model/shifts/bmr7197.str.corr +++ /dev/null @@ -1,663 +0,0 @@ -data_7197 - -#Corrected using PDB structure: 3DFR_ -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A N/A N/A N/A -0.23 0.02 -# -#bmr7197.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr7197.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A -0.23 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A N/A N/A N/A +/-0.26 +/-0.05 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A N/A N/A N/A 0.903 0.779 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A N/A N/A N/A 1.611 0.293 -# - - - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -1H and 15N chemical shifts of NH groups in DHFR complexes with brodimoprim analogues 3-5, methotrexate and trimethoprim. -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Morgan W. D. . - 2 Birdsall B. . . - 3 Nieto P. M. . - 4 Gargaro A. R. . - 5 Feeney J. . . - - stop_ - - _BMRB_accession_number 7197 - _BMRB_flat_file_name bmr7197.str - _Entry_type new - _Submission_date 2006-06-28 - _Accession_date 2006-06-28 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - "1H chemical shifts" 151 - "15N chemical shifts" 151 - - stop_ - - loop_ - _Related_BMRB_accession_number - _Relationship - - 7196 "DHFR-MTX complex" - 7198 "DHFR-Bdm4 complex" - 7199 "DHFR-Bdm4,6 complex" - 7200 "DHFR-TMP complex" - - stop_ - -save_ - - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -1H/15N HSQC NMR studies of ligand carboxylate group interactions with arginine -residues in complexes of brodimoprim analogues and Lactobacillus casei -dihydrofolate reductase -; - _Citation_status published - _Citation_type journal - _PubMed_ID 10026296 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Morgan W. D. . - 2 Birdsall B. . . - 3 Nieto P. M. . - 4 Gargaro A. R. . - 5 Feeney J. . . - - stop_ - - _Journal_abbreviation Biochemistry - _Journal_volume 38 - _Journal_issue 7 - _Page_first 2127 - _Page_last 2134 - _Year 1999 - -save_ - - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name "DHFR-Bdm6 complex" - _Abbreviation_common "DHFR-Bdm6 complex" - - loop_ - _Mol_system_component_name - _Mol_label - - "dihydrofolate reductase" $DHFR - brodimoprim-6-carboxylate $entity_brodimoprim-6-carboxylate - - stop_ - - _System_physical_state native - _System_oligomer_state complex - _System_paramagnetic no - _System_thiol_state "not present" - -save_ - - -save_DHFR - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "dihydrofolate reductase" - _Mol_thiol_state "not present" - _Residue_count 162 - _Mol_residue_sequence -; -TAFLWAQDRDGLIGKDGHLP -WHLPDDLHYFRAQTVGKIMV -VGRRTYESFPKRPLPERTNV -VLTHQEDYQAQGAVVVHDVA -AVFAYAKQHPDQELVIAGGA -QIFTAFKDDVDTLLVTRLAG -SFEGDTKMIPLNWDDFTKVS -SRTVEDTNPALTHTYEVWQK -KA -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 THR 2 ALA 3 PHE 4 LEU 5 TRP - 6 ALA 7 GLN 8 ASP 9 ARG 10 ASP - 11 GLY 12 LEU 13 ILE 14 GLY 15 LYS - 16 ASP 17 GLY 18 HIS 19 LEU 20 PRO - 21 TRP 22 HIS 23 LEU 24 PRO 25 ASP - 26 ASP 27 LEU 28 HIS 29 TYR 30 PHE - 31 ARG 32 ALA 33 GLN 34 THR 35 VAL - 36 GLY 37 LYS 38 ILE 39 MET 40 VAL - 41 VAL 42 GLY 43 ARG 44 ARG 45 THR - 46 TYR 47 GLU 48 SER 49 PHE 50 PRO - 51 LYS 52 ARG 53 PRO 54 LEU 55 PRO - 56 GLU 57 ARG 58 THR 59 ASN 60 VAL - 61 VAL 62 LEU 63 THR 64 HIS 65 GLN - 66 GLU 67 ASP 68 TYR 69 GLN 70 ALA - 71 GLN 72 GLY 73 ALA 74 VAL 75 VAL - 76 VAL 77 HIS 78 ASP 79 VAL 80 ALA - 81 ALA 82 VAL 83 PHE 84 ALA 85 TYR - 86 ALA 87 LYS 88 GLN 89 HIS 90 PRO - 91 ASP 92 GLN 93 GLU 94 LEU 95 VAL - 96 ILE 97 ALA 98 GLY 99 GLY 100 ALA - 101 GLN 102 ILE 103 PHE 104 THR 105 ALA - 106 PHE 107 LYS 108 ASP 109 ASP 110 VAL - 111 ASP 112 THR 113 LEU 114 LEU 115 VAL - 116 THR 117 ARG 118 LEU 119 ALA 120 GLY - 121 SER 122 PHE 123 GLU 124 GLY 125 ASP - 126 THR 127 LYS 128 MET 129 ILE 130 PRO - 131 LEU 132 ASN 133 TRP 134 ASP 135 ASP - 136 PHE 137 THR 138 LYS 139 VAL 140 SER - 141 SER 142 ARG 143 THR 144 VAL 145 GLU - 146 ASP 147 THR 148 ASN 149 PRO 150 ALA - 151 LEU 152 THR 153 HIS 154 THR 155 TYR - 156 GLU 157 VAL 158 TRP 159 GLN 160 LYS - 161 LYS 162 ALA - - stop_ - -save_ - - -save_entity_brodimoprim-6-carboxylate - _Saveframe_category ligand - - _Mol_type non-polymer - _Name_common brodimoprim-6-carboxylate - _Details . - - loop_ - _Synonym - - brodimoprim-6-carboxylate - - stop_ - -save_ - - - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $DHFR "Lactobacillus casei" 1582 Eubacteria . Lactobacillus casei - - stop_ - -save_ - - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $DHFR "recombinant technology" "E. Coli" ? ? ? ? - - stop_ - -save_ - - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $DHFR 1 mM [U-15N] - "potassium phosphate" 50 mM ? - "potassium chloride" 100 mM ? - - stop_ - -save_ - - -save_conditions_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH* 6.5 0 pH - - stop_ - -save_ - - -save_chemical_shift_referencing - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 "methyl protons" ppm 0.0 internal direct ? ? ? 1.0 - DSS N 15 "methyl protons" ppm 0.0 . indirect ? ? ? 0.101329118 - - stop_ - -save_ - - -save_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $conditions_1 - _Chem_shift_reference_set_label $chemical_shift_referencing - _Mol_system_component_name "dihydrofolate reductase" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 2 ALA H H 8.75 0.02 . - 2 2 ALA N N 131.38 0.07 . - 3 3 PHE H H 8.93 0.02 . - 4 3 PHE N N 120.34 0.07 . - 5 4 LEU H H 8.88 0.02 . - 6 4 LEU N N 125.38 0.07 . - 7 5 TRP H H 9.31 0.02 . - 8 5 TRP N N 127.20 0.07 . - 9 6 ALA H H 8.60 0.02 . - 10 6 ALA N N 121.53 0.07 . - 11 7 GLN H H 9.02 0.02 . - 12 7 GLN N N 114.39 0.07 . - 13 8 ASP H H 8.38 0.02 . - 14 8 ASP N N 119.75 0.07 . - 15 9 ARG H H 7.68 0.02 . - 16 9 ARG N N 115.16 0.07 . - 17 10 ASP H H 8.40 0.02 . - 18 10 ASP N N 118.40 0.07 . - 19 11 GLY H H 7.94 0.02 . - 20 11 GLY N N 106.93 0.07 . - 21 12 LEU H H 9.08 0.02 . - 22 12 LEU N N 124.86 0.07 . - 23 13 ILE H H 9.00 0.02 . - 24 13 ILE N N 111.77 0.07 . - 25 14 GLY H H 7.52 0.02 . - 26 14 GLY N N 106.15 0.07 . - 27 15 LYS H H 8.63 0.02 . - 28 15 LYS N N 122.49 0.07 . - 29 16 ASP H H 10.41 0.02 . - 30 16 ASP N N 130.61 0.07 . - 31 17 GLY H H 9.09 0.02 . - 32 17 GLY N N 104.11 0.07 . - 33 18 HIS H H 7.84 0.02 . - 34 18 HIS N N 116.95 0.07 . - 35 19 LEU H H 8.90 0.02 . - 37 21 TRP H H 5.63 0.02 . - 38 21 TRP N N 110.66 0.07 . - 39 22 HIS H H 8.70 0.02 . - 40 22 HIS N N 119.93 0.07 . - 42 25 ASP H H 8.75 0.02 . - 43 26 ASP H H 7.00 0.02 . - 44 26 ASP N N 116.09 0.07 . - 45 27 LEU H H 7.44 0.02 . - 46 27 LEU N N 119.15 0.07 . - 47 28 HIS H H 8.10 0.02 . - 48 28 HIS N N 119.27 0.07 . - 49 29 TYR H H 8.16 0.02 . - 50 29 TYR N N 124.86 0.07 . - 51 30 PHE H H 9.34 0.02 . - 52 30 PHE N N 119.92 0.07 . - 53 31 ARG H H 7.97 0.02 . - 54 31 ARG N N 120.53 0.07 . - 55 32 ALA H H 7.75 0.02 . - 56 32 ALA N N 121.02 0.07 . - 57 33 GLN H H 7.91 0.02 . - 58 33 GLN N N 111.82 0.07 . - 59 34 THR H H 7.17 0.02 . - 60 34 THR N N 104.29 0.07 . - 61 35 VAL H H 7.62 0.02 . - 62 35 VAL N N 121.05 0.07 . - 63 36 GLY H H 9.20 0.02 . - 64 36 GLY N N 112.02 0.07 . - 65 37 LYS H H 7.69 0.02 . - 66 37 LYS N N 119.43 0.07 . - 67 38 ILE H H 8.48 0.02 . - 68 38 ILE N N 118.94 0.07 . - 69 39 MET H H 8.73 0.02 . - 70 39 MET N N 129.03 0.07 . - 71 40 VAL H H 9.01 0.02 . - 72 40 VAL N N 128.33 0.07 . - 73 41 VAL H H 9.12 0.02 . - 74 41 VAL N N 119.87 0.07 . - 75 42 GLY H H 8.21 0.02 . - 76 42 GLY N N 105.88 0.07 . - 77 43 ARG H H 8.73 0.02 . - 78 43 ARG N N 118.42 0.07 . - 79 44 ARG H H 8.20 0.02 . - 80 44 ARG N N 116.43 0.07 . - 81 45 THR H H 7.79 0.02 . - 82 45 THR N N 118.81 0.07 . - 83 46 TYR H H 7.92 0.02 . - 84 46 TYR N N 120.25 0.07 . - 85 47 GLU H H 8.05 0.02 . - 86 47 GLU N N 111.35 0.07 . - 87 48 SER H H 7.35 0.02 . - 88 48 SER N N 114.70 0.07 . - 89 49 PHE H H 7.10 0.02 . - 91 51 LYS H H 7.00 0.02 . - 92 51 LYS N N 115.73 0.07 . - 93 52 ARG H H 8.06 0.02 . - 95 54 LEU H H 9.46 0.02 . - 97 56 GLU H H 9.15 0.02 . - 98 56 GLU N N 113.38 0.07 . - 99 57 ARG H H 7.72 0.02 . - 100 57 ARG N N 111.92 0.07 . - 101 58 THR H H 8.47 0.02 . - 102 58 THR N N 118.52 0.07 . - 103 59 ASN H H 9.64 0.02 . - 104 59 ASN N N 126.77 0.07 . - 105 60 VAL H H 9.18 0.02 . - 106 60 VAL N N 125.67 0.07 . - 107 61 VAL H H 8.65 0.02 . - 108 61 VAL N N 126.37 0.07 . - 109 62 LEU H H 8.03 0.02 . - 110 62 LEU N N 128.22 0.07 . - 111 63 THR H H 8.42 0.02 . - 113 65 GLN H H 8.41 0.02 . - 114 65 GLN N N 121.92 0.07 . - 115 66 GLU H H 8.68 0.02 . - 116 66 GLU N N 127.15 0.07 . - 117 67 ASP H H 8.38 0.02 . - 118 67 ASP N N 115.77 0.07 . - 119 68 TYR H H 7.15 0.02 . - 120 68 TYR N N 120.95 0.07 . - 121 69 GLN H H 7.57 0.02 . - 122 69 GLN N N 125.80 0.07 . - 123 70 ALA H H 8.31 0.02 . - 124 70 ALA N N 126.28 0.07 . - 125 71 GLN H H 8.52 0.02 . - 126 71 GLN N N 123.14 0.07 . - 127 72 GLY H H 8.91 0.02 . - 128 72 GLY N N 112.99 0.07 . - 129 73 ALA H H 7.95 0.02 . - 130 73 ALA N N 122.67 0.07 . - 131 74 VAL H H 8.74 0.02 . - 132 74 VAL N N 122.84 0.07 . - 133 75 VAL H H 8.39 0.02 . - 134 75 VAL N N 127.30 0.07 . - 135 76 VAL H H 8.72 0.02 . - 136 76 VAL N N 119.80 0.07 . - 137 77 HIS H H 8.75 0.02 . - 138 77 HIS N N 113.46 0.07 . - 139 78 ASP H H 7.31 0.02 . - 140 78 ASP N N 114.70 0.07 . - 141 79 VAL H H 8.28 0.02 . - 142 79 VAL N N 118.42 0.07 . - 143 80 ALA H H 8.34 0.02 . - 144 80 ALA N N 123.03 0.07 . - 145 81 ALA H H 8.19 0.02 . - 146 81 ALA N N 119.96 0.07 . - 147 82 VAL H H 7.65 0.02 . - 148 82 VAL N N 119.42 0.07 . - 149 83 PHE H H 7.85 0.02 . - 150 83 PHE N N 117.49 0.07 . - 151 84 ALA H H 8.63 0.02 . - 152 84 ALA N N 122.06 0.07 . - 153 85 TYR H H 7.79 0.02 . - 154 85 TYR N N 119.77 0.07 . - 155 86 ALA H H 8.87 0.02 . - 156 86 ALA N N 122.44 0.07 . - 157 87 LYS H H 8.20 0.02 . - 158 87 LYS N N 117.44 0.07 . - 159 88 GLN H H 7.24 0.02 . - 160 88 GLN N N 114.34 0.07 . - 161 89 HIS H H 7.53 0.02 . - 163 91 ASP H H 8.86 0.02 . - 164 91 ASP N N 116.33 0.07 . - 165 92 GLN H H 7.81 0.02 . - 166 92 GLN N N 118.94 0.07 . - 167 93 GLU H H 8.37 0.02 . - 168 93 GLU N N 121.85 0.07 . - 169 94 LEU H H 8.50 0.02 . - 170 94 LEU N N 123.13 0.07 . - 171 95 VAL H H 9.43 0.02 . - 172 95 VAL N N 126.48 0.07 . - 173 96 ILE H H 9.66 0.02 . - 174 96 ILE N N 127.42 0.07 . - 175 97 ALA H H 9.27 0.02 . - 176 97 ALA N N 128.03 0.07 . - 177 98 GLY H H 5.95 0.02 . - 178 98 GLY N N 103.35 0.07 . - 179 99 GLY H H 7.90 0.02 . - 180 99 GLY N N 107.48 0.07 . - 181 100 ALA H H 9.02 0.02 . - 182 100 ALA N N 123.72 0.07 . - 183 101 GLN H H 8.97 0.02 . - 184 101 GLN N N 115.48 0.07 . - 185 102 ILE H H 7.21 0.02 . - 186 102 ILE N N 121.25 0.07 . - 187 103 PHE H H 7.63 0.02 . - 188 103 PHE N N 117.42 0.07 . - 189 104 THR H H 8.28 0.02 . - 190 104 THR N N 113.84 0.07 . - 191 105 ALA H H 7.20 0.02 . - 192 105 ALA N N 121.86 0.07 . - 193 106 PHE H H 7.40 0.02 . - 194 106 PHE N N 112.25 0.07 . - 195 107 LYS H H 7.49 0.02 . - 196 107 LYS N N 119.91 0.07 . - 197 108 ASP H H 8.60 0.02 . - 198 108 ASP N N 117.77 0.07 . - 199 109 ASP H H 7.95 0.02 . - 200 109 ASP N N 117.87 0.07 . - 201 110 VAL H H 7.00 0.02 . - 202 110 VAL N N 116.93 0.07 . - 203 111 ASP H H 8.51 0.02 . - 204 111 ASP N N 121.14 0.07 . - 205 112 THR H H 7.64 0.02 . - 206 112 THR N N 117.08 0.07 . - 207 113 LEU H H 9.55 0.02 . - 208 113 LEU N N 124.84 0.07 . - 209 114 LEU H H 9.42 0.02 . - 210 114 LEU N N 125.71 0.07 . - 211 115 VAL H H 7.96 0.02 . - 212 115 VAL N N 121.53 0.07 . - 213 116 THR H H 8.55 0.02 . - 214 116 THR N N 124.66 0.07 . - 215 117 ARG H H 9.17 0.02 . - 216 117 ARG N N 126.87 0.07 . - 217 118 LEU H H 9.08 0.02 . - 218 118 LEU N N 129.81 0.07 . - 219 119 ALA H H 8.34 0.02 . - 220 119 ALA N N 120.31 0.07 . - 221 120 GLY H H 8.10 0.02 . - 222 120 GLY N N 103.14 0.07 . - 223 121 SER H H 7.61 0.02 . - 224 121 SER N N 111.42 0.07 . - 225 122 PHE H H 9.69 0.02 . - 226 122 PHE N N 125.98 0.07 . - 227 123 GLU H H 8.23 0.02 . - 228 123 GLU N N 119.02 0.07 . - 229 124 GLY H H 8.22 0.02 . - 230 124 GLY N N 107.76 0.07 . - 231 125 ASP H H 8.54 0.02 . - 232 125 ASP N N 114.96 0.07 . - 233 126 THR H H 7.68 0.02 . - 234 126 THR N N 116.57 0.07 . - 235 127 LYS H H 8.79 0.02 . - 236 127 LYS N N 127.61 0.07 . - 237 128 MET H H 8.90 0.02 . - 238 128 MET N N 119.02 0.07 . - 239 129 ILE H H 7.12 0.02 . - 241 131 LEU H H 7.46 0.02 . - 242 131 LEU N N 121.66 0.07 . - 243 132 ASN H H 8.83 0.02 . - 244 132 ASN N N 118.77 0.07 . - 245 133 TRP H H 7.75 0.02 . - 246 133 TRP N N 123.35 0.07 . - 247 134 ASP H H 8.24 0.02 . - 248 134 ASP N N 115.01 0.07 . - 249 135 ASP H H 7.99 0.02 . - 250 135 ASP N N 117.30 0.07 . - 251 136 PHE H H 8.30 0.02 . - 252 136 PHE N N 118.13 0.07 . - 253 137 THR H H 9.37 0.02 . - 254 137 THR N N 114.77 0.07 . - 255 138 LYS H H 8.55 0.02 . - 256 138 LYS N N 130.88 0.07 . - 257 139 VAL H H 9.12 0.02 . - 258 139 VAL N N 125.57 0.07 . - 259 140 SER H H 7.48 0.02 . - 260 140 SER N N 112.50 0.07 . - 261 141 SER H H 8.06 0.02 . - 262 141 SER N N 114.61 0.07 . - 263 142 ARG H H 8.50 0.02 . - 264 142 ARG N N 125.37 0.07 . - 265 143 THR H H 9.03 0.02 . - 266 143 THR N N 123.72 0.07 . - 267 144 VAL H H 9.05 0.02 . - 268 144 VAL N N 129.86 0.07 . - 269 145 GLU H H 8.50 0.02 . - 270 145 GLU N N 126.33 0.07 . - 271 146 ASP H H 8.17 0.02 . - 272 146 ASP N N 126.00 0.07 . - 273 147 THR H H 7.89 0.02 . - 274 147 THR N N 117.62 0.07 . - 275 148 ASN H H 9.81 0.02 . - 277 150 ALA H H 7.69 0.02 . - 278 150 ALA N N 118.84 0.07 . - 279 151 LEU H H 8.14 0.02 . - 280 151 LEU N N 112.00 0.07 . - 281 152 THR H H 7.41 0.02 . - 282 152 THR N N 124.66 0.07 . - 283 153 HIS H H 8.52 0.02 . - 284 153 HIS N N 119.77 0.07 . - 285 154 THR H H 8.53 0.02 . - 286 154 THR N N 116.23 0.07 . - 287 155 TYR H H 9.05 0.02 . - 288 155 TYR N N 124.84 0.07 . - 289 156 GLU H H 9.58 0.02 . - 290 156 GLU N N 123.40 0.07 . - 291 157 VAL H H 8.02 0.02 . - 292 157 VAL N N 122.52 0.07 . - 293 158 TRP H H 9.92 0.02 . - 294 158 TRP N N 127.13 0.07 . - 295 159 GLN H H 9.49 0.02 . - 296 159 GLN N N 120.00 0.07 . - 297 160 LYS H H 8.74 0.02 . - 298 160 LYS N N 126.73 0.07 . - 299 161 LYS H H 8.51 0.02 . - 300 161 LYS N N 126.41 0.07 . - 301 162 ALA H H 7.87 0.02 . - - stop_ - -save_ - diff --git a/train_model/shifts/bmr7211.str.corr b/train_model/shifts/bmr7211.str.corr deleted file mode 100644 index 9a61738..0000000 --- a/train_model/shifts/bmr7211.str.corr +++ /dev/null @@ -1,1006 +0,0 @@ -data_7211 - -#Corrected using PDB structure: 3ERAB -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 5 N HA 4.76 5.53 -# 12 Q HA 2.22 3.49 -# 58 E HA 4.68 3.92 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.06 N/A N/A N/A 0.03 0.02 -# -#bmr7211.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr7211.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A +0.03 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.04 N/A N/A N/A +/-0.49 +/-0.09 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.873 N/A N/A N/A 0.857 0.710 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.157 N/A N/A N/A 1.809 0.350 -# - - - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -1H and 15N Chemical Shift Assignments of Erabutoxin b -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Chuang Woei-Jer . . - 2 Chen Chu-Chun . . - - stop_ - - _BMRB_accession_number 7211 - _BMRB_flat_file_name bmr7211.str - _Entry_type new - _Submission_date 2006-07-06 - _Accession_date 2006-07-06 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details . - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 392 - '15N chemical shifts' 56 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 2009-05-28 original author . - - stop_ - -save_ - - -save_citation_1 - _Saveframe_category entry_citation - - _Citation_full . - _Citation_title '1H and 15N Chemical Shifts of recombinant erabutoxin b' - _Citation_status 'in preparation' - _Citation_type journal - _CAS_abstract_code . - _MEDLINE_UI_code . - _PubMed_ID ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Chuang Woei-Jer . . - 2 Chen Chu-Chun . . - 3 Cheng Chun-Ho . . - 4 Chen Yi-Chun . . - 5 Chen Chiu-Yueh . . - - stop_ - - _Journal_abbreviation 'J. Biol. Chem.' - _Journal_volume . - _Journal_issue . - _Journal_CSD . - _Book_chapter_title . - _Book_volume . - _Book_series . - _Book_ISBN . - _Conference_state_province . - _Conference_abstract_number . - _Page_first . - _Page_last . - _Year . - _Details . - - loop_ - _Keyword - - NMR - 'Erabutoxin b' - - stop_ - -save_ - - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name 'Erabutoxin b monomer' - _Enzyme_commission_number . - - loop_ - _Mol_system_component_name - _Mol_label - - 'erabutoxin b monomer' $snake_toxin - - stop_ - - _System_molecular_weight . - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state 'all disulfide bound' - - loop_ - _Biological_function - - 'inhibit nAChR function and block neurotransmission' - - stop_ - - _Database_query_date . - _Details . - -save_ - - -save_snake_toxin - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common 'erabutoxin b' - _Molecular_mass . - _Mol_thiol_state 'all disulfide bound' - - loop_ - _Biological_function - - neurotoxin - 'binds to nAChR and block neurotransmission' - - stop_ - - _Details . - _Residue_count 62 - _Mol_residue_sequence -; -RICFNHQSSQPQTTKTCSPG -ESSCYHKQWSDFRGTIIERG -CGCPTVKPGIKLSCCESEVC -NN -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 ARG 2 ILE 3 CYS 4 PHE 5 ASN - 6 HIS 7 GLN 8 SER 9 SER 10 GLN - 11 PRO 12 GLN 13 THR 14 THR 15 LYS - 16 THR 17 CYS 18 SER 19 PRO 20 GLY - 21 GLU 22 SER 23 SER 24 CYS 25 TYR - 26 HIS 27 LYS 28 GLN 29 TRP 30 SER - 31 ASP 32 PHE 33 ARG 34 GLY 35 THR - 36 ILE 37 ILE 38 GLU 39 ARG 40 GLY - 41 CYS 42 GLY 43 CYS 44 PRO 45 THR - 46 VAL 47 LYS 48 PRO 49 GLY 50 ILE - 51 LYS 52 LEU 53 SER 54 CYS 55 CYS - 56 GLU 57 SER 58 GLU 59 VAL 60 CYS - 61 ASN 62 ASN - - stop_ - - _Sequence_homology_query_date . - _Sequence_homology_query_revised_last_date . - -save_ - - -save_crosslink_bonds - _Saveframe_category crosslink_bonds - - - loop_ - _Bond_order - _Bond_type - _Atom_one_mol_system_component_name - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_atom_name - _Atom_two_mol_system_component_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_atom_name - - SING disulfide 'erabutoxin b monomer' 3 CYS SG 'erabutoxin b monomer' 24 CYS SG - SING disulfide 'erabutoxin b monomer' 17 CYS SG 'erabutoxin b monomer' 41 CYS SG - SING disulfide 'erabutoxin b monomer' 43 CYS SG 'erabutoxin b monomer' 54 CYS SG - SING disulfide 'erabutoxin b monomer' 55 CYS SG 'erabutoxin b monomer' 60 CYS SG - - stop_ - -save_ - - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $snake_toxin 'sea snake' 8631 Eukaryota Metazoa Laticauda semifasciata - - stop_ - -save_ - - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $snake_toxin 'recombinant technology' 'Pichia pastoris' Pichia pastoris . . - - stop_ - -save_ - - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details '90% H2O/10% D2O' - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $snake_toxin 3 mM . - H2O 90 % . - D2O 10 % . - - stop_ - -save_ - - -save_sample_2 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $snake_toxin 3 mM . - D2O 100 % . - - stop_ - -save_ - - -save_sample_3 - _Saveframe_category sample - - _Sample_type solution - _Details . - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $snake_toxin 3 mM '[U-98% 15N]' - H2O 90 % . - D2O 10 % . - - stop_ - -save_ - - -save_xwinnmr - _Saveframe_category software - - _Name . - _Version 3.5 - - loop_ - _Vendor - _Address - _Electronic_address - - Bruker . . - - stop_ - - _Details . - -save_ - - -save_600MHz_spectrometer - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 600 - _Details . - -save_ - - -save_1H15N_HSQC_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name 1H15N_HSQC - _Sample_label $sample_1 - -save_ - - -save_2D_NOESY_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D NOESY' - _Sample_label $sample_1 - -save_ - - -save_2D_TOCSY_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D TOCSY' - _Sample_label $sample_1 - -save_ - - -save_2D_DQF-COSY_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D DQF-COSY' - _Sample_label $sample_1 - -save_ - - -save_15N-edited_NOESY_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '15N-edited NOESY' - _Sample_label . - -save_ - - -save_15N-edited_TOCSY_6 - _Saveframe_category NMR_applied_experiment - - _Experiment_name '15N-edited TOCSY' - _Sample_label . - -save_ - - -save_1H15N_HSQC - _Saveframe_category NMR_applied_experiment - - _Experiment_name '1H15N HSQC' - _BMRB_pulse_sequence_accession_number . - _Details . - -save_ - - -save_2D_NOESY - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D NOESY' - _BMRB_pulse_sequence_accession_number . - _Details . - -save_ - - -save_2D_TOCSY - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D TOCSY' - _BMRB_pulse_sequence_accession_number . - _Details . - -save_ - - -save_2D_DQF-COSY - _Saveframe_category NMR_applied_experiment - - _Experiment_name '2D DQF-COSY' - _BMRB_pulse_sequence_accession_number . - _Details . - -save_ - - -save_15N-edited_NOESY - _Saveframe_category NMR_applied_experiment - - _Experiment_name '15N-edited NOESY' - _BMRB_pulse_sequence_accession_number . - _Details . - -save_ - - -save_15N-edited_TOCSY - _Saveframe_category NMR_applied_experiment - - _Experiment_name '15N-edited TOCSY' - _BMRB_pulse_sequence_accession_number . - _Details . - -save_ - - -save_conditions_1 - _Saveframe_category sample_conditions - - _Details 'in 90% H2O and 10 % D2O or in 100 % D2O' - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 5.5 0.05 pH - temperature 300 0.01 K - - stop_ - -save_ - - -save_chemical_shift_referencing - _Saveframe_category chemical_shift_reference - - _Details . - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 - DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 - - stop_ - -save_ - - -save_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - _Details . - - loop_ - _Software_label - - $software_1 - - stop_ - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $conditions_1 - _Chem_shift_reference_set_label $chemical_shift_referencing - _Mol_system_component_name 'erabutoxin b monomer' - _Text_data_format . - _Text_data . - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 ARG H H 8.74 0.01 1 - 2 1 ARG HA H 4.68 0.01 1 - 3 1 ARG HB2 H 1.74 0.01 1 - 4 1 ARG HB3 H 1.63 0.01 1 - 5 1 ARG HG2 H 1.52 0.01 1 - 6 1 ARG HG3 H 1.22 0.01 1 - 7 1 ARG HD2 H 3.72 0.01 1 - 8 1 ARG HD3 H 3.19 0.01 1 - 9 1 ARG HE H 6.52 0.01 1 - 10 1 ARG N N 124.23 0.01 1 - 11 2 ILE H H 9.19 0.01 1 - 12 2 ILE HA H 4.74 0.01 1 - 13 2 ILE HB H 1.52 0.01 1 - 14 2 ILE HG12 H 1.91 0.01 1 - 15 2 ILE HG13 H 1.27 0.01 1 - 16 2 ILE HG2 H 0.64 0.01 1 - 17 2 ILE HD1 H 0.90 0.01 1 - 18 2 ILE N N 126.22 0.01 1 - 19 3 CYS H H 8.29 0.01 1 - 20 3 CYS HA H 5.01 0.01 1 - 21 3 CYS HB2 H 3.06 0.01 1 - 22 3 CYS HB3 H 2.30 0.01 1 - 23 3 CYS N N 121.24 0.01 1 - 24 4 PHE H H 9.11 0.01 1 - 25 4 PHE HA H 5.41 0.01 1 - 26 4 PHE HB2 H 4.05 0.01 1 - 27 4 PHE HB3 H 2.67 0.01 1 - 28 4 PHE HD1 H 7.33 0.01 1 - 29 4 PHE HE2 H 7.33 0.01 1 - 30 5 ASN H H 9.03 0.01 1 - 31 5 ASN HA H 4.82 0.01 1 - 32 5 ASN HB2 H 3.11 0.01 1 - 33 5 ASN HB3 H 2.04 0.01 1 - 34 5 ASN HD21 H 7.62 0.01 1 - 35 5 ASN HD22 H 6.89 0.01 1 - 36 5 ASN N N 116.77 0.01 1 - 37 6 HIS H H 9.34 0.01 1 - 38 6 HIS HA H 4.60 0.01 1 - 39 6 HIS HB2 H 3.60 0.01 1 - 40 6 HIS HB3 H 2.77 0.01 1 - 41 6 HIS HD1 H 6.82 0.01 1 - 42 6 HIS N N 122.49 0.01 1 - 43 7 GLN H H 8.52 0.01 1 - 44 7 GLN HA H 4.72 0.01 1 - 45 7 GLN HB2 H 2.08 0.01 1 - 46 7 GLN HB3 H 1.97 0.01 1 - 47 7 GLN HG2 H 2.53 0.01 1 - 48 7 GLN HG3 H 2.43 0.01 1 - 49 7 GLN HE21 H 7.53 0.01 1 - 50 7 GLN HE22 H 6.89 0.01 1 - 51 7 GLN N N 120.25 0.01 1 - 52 8 SER H H 9.45 0.01 1 - 53 8 SER HA H 3.82 0.01 1 - 54 8 SER HB2 H 4.07 0.01 1 - 55 8 SER HB3 H 3.98 0.01 1 - 56 8 SER N N 116.02 0.01 1 - 57 9 SER H H 8.07 0.01 1 - 58 9 SER HA H 4.87 0.01 1 - 59 9 SER HB2 H 4.02 0.01 1 - 60 9 SER HB3 H 3.97 0.01 1 - 61 9 SER N N 117.76 0.01 1 - 62 10 GLN H H 8.12 0.01 1 - 63 10 GLN HA H 4.38 0.01 1 - 64 10 GLN HB2 H 2.40 0.01 1 - 65 10 GLN HB3 H 2.27 0.01 1 - 66 10 GLN HG2 H 2.64 0.01 1 - 67 10 GLN HG3 H 2.51 0.01 1 - 68 10 GLN HE21 H 7.35 0.01 1 - 69 10 GLN HE22 H 6.89 0.01 1 - 70 10 GLN N N 121.24 0.01 1 - 71 11 PRO HA H 4.47 0.01 1 - 72 11 PRO HB2 H 2.46 0.01 1 - 73 11 PRO HB3 H 1.80 0.01 1 - 74 11 PRO HG2 H 2.17 0.01 1 - 75 11 PRO HG3 H 2.03 0.01 1 - 76 11 PRO HD2 H 3.83 0.01 1 - 77 11 PRO HD3 H 3.69 0.01 1 - 78 12 GLN H H 7.82 0.01 1 - 79 12 GLN HA H 2.28 0.01 1 - 80 12 GLN HB2 H 2.06 0.01 1 - 81 12 GLN HB3 H 1.74 0.01 1 - 82 12 GLN HG2 H 1.66 0.01 1 - 83 12 GLN HG3 H 1.48 0.01 1 - 84 12 GLN HE21 H 6.94 0.01 1 - 85 12 GLN HE22 H 6.72 0.01 1 - 86 12 GLN N N 118.01 0.01 1 - 87 13 THR H H 7.53 0.01 1 - 88 13 THR HA H 4.76 0.01 1 - 89 13 THR HB H 4.42 0.01 1 - 90 13 THR HG2 H 1.28 0.01 1 - 91 13 THR N N 113.04 0.01 1 - 92 14 THR H H 8.35 0.01 1 - 93 14 THR HA H 5.25 0.01 1 - 94 14 THR HB H 3.87 0.01 1 - 95 14 THR HG2 H 0.84 0.01 1 - 96 14 THR N N 109.31 0.01 1 - 97 15 LYS H H 8.91 0.01 1 - 98 15 LYS HA H 4.60 0.01 1 - 99 15 LYS HB2 H 1.73 0.01 1 - 100 15 LYS HB3 H 1.52 0.01 1 - 101 15 LYS HG2 H 1.24 0.01 1 - 102 15 LYS HG3 H 1.24 0.01 1 - 103 15 LYS HD2 H 1.27 0.01 1 - 104 15 LYS HD3 H 1.27 0.01 1 - 105 15 LYS HE2 H 3.05 0.01 1 - 106 15 LYS HE3 H 3.05 0.01 1 - 107 15 LYS N N 118.51 0.01 1 - 108 16 THR H H 8.37 0.01 1 - 109 16 THR HA H 4.48 0.01 1 - 110 16 THR HB H 4.08 0.01 1 - 111 16 THR HG2 H 1.30 0.01 1 - 112 16 THR N N 119.25 0.01 1 - 113 17 CYS H H 8.44 0.01 1 - 114 17 CYS HA H 4.72 0.01 1 - 115 17 CYS HB2 H 3.98 0.01 1 - 116 17 CYS HB3 H 2.70 0.01 1 - 117 17 CYS N N 124.23 0.01 1 - 118 18 SER H H 8.98 0.01 1 - 119 18 SER HA H 4.60 0.01 1 - 120 18 SER HB2 H 3.95 0.01 1 - 121 18 SER HB3 H 3.86 0.01 1 - 122 18 SER N N 116.77 0.01 1 - 123 19 PRO HA H 4.40 0.01 1 - 124 19 PRO HB2 H 2.40 0.01 1 - 125 19 PRO HB3 H 1.91 0.01 1 - 126 19 PRO HG2 H 2.17 0.01 1 - 127 19 PRO HG3 H 2.06 0.01 1 - 128 19 PRO HD2 H 3.86 0.01 1 - 129 19 PRO HD3 H 3.73 0.01 1 - 130 20 GLY H H 8.70 0.01 1 - 131 20 GLY HA2 H 4.17 0.01 1 - 132 20 GLY HA3 H 3.72 0.01 1 - 133 20 GLY N N 111.05 0.01 1 - 134 21 GLU H H 7.74 0.01 1 - 135 21 GLU HA H 4.48 0.01 1 - 136 21 GLU HB2 H 2.09 0.01 1 - 137 21 GLU HB3 H 2.09 0.01 1 - 138 21 GLU HG2 H 2.27 0.01 1 - 139 21 GLU HG3 H 2.27 0.01 1 - 140 21 GLU N N 120.77 0.01 1 - 141 22 SER H H 8.59 0.01 1 - 142 22 SER HA H 4.57 0.01 1 - 143 22 SER HB2 H 3.95 0.01 1 - 144 22 SER HB3 H 3.72 0.01 1 - 145 22 SER N N 119.50 0.01 1 - 146 23 SER H H 9.05 0.01 1 - 147 23 SER HA H 5.56 0.01 1 - 148 23 SER HB2 H 3.82 0.01 1 - 149 23 SER HB3 H 3.63 0.01 1 - 150 23 SER N N 120.00 0.01 1 - 151 24 CYS H H 9.32 0.01 1 - 152 24 CYS HA H 5.79 0.01 1 - 153 24 CYS HB2 H 3.43 0.01 1 - 154 24 CYS HB3 H 2.88 0.01 1 - 155 24 CYS N N 118.01 0.01 1 - 156 25 TYR H H 8.80 0.01 1 - 157 25 TYR HA H 6.21 0.01 1 - 158 25 TYR HB2 H 3.84 0.01 1 - 159 25 TYR HB3 H 3.02 0.01 1 - 160 25 TYR HD1 H 6.82 0.01 1 - 161 25 TYR HE2 H 6.82 0.01 1 - 162 25 TYR N N 113.29 0.01 1 - 163 26 HIS H H 9.19 0.01 1 - 164 26 HIS HA H 5.07 0.01 1 - 165 26 HIS HB2 H 3.36 0.01 1 - 166 26 HIS HB3 H 2.91 0.01 1 - 167 26 HIS HD1 H 7.20 0.01 1 - 168 26 HIS N N 124.23 0.01 1 - 169 27 LYS H H 9.88 0.01 1 - 170 27 LYS HA H 5.52 0.01 1 - 171 27 LYS HB2 H 2.18 0.01 1 - 172 27 LYS HB3 H 1.92 0.01 1 - 173 27 LYS HG2 H 1.42 0.01 1 - 174 27 LYS HG3 H 1.42 0.01 1 - 175 27 LYS HD2 H 1.59 0.01 1 - 176 27 LYS HD3 H 1.59 0.01 1 - 177 27 LYS HE2 H 2.49 0.01 1 - 178 27 LYS HE3 H 2.49 0.01 1 - 179 27 LYS N N 129.45 0.01 1 - 180 28 GLN H H 9.32 0.01 1 - 181 28 GLN HA H 5.84 0.01 1 - 182 28 GLN HB2 H 2.10 0.01 1 - 183 28 GLN HB3 H 2.04 0.01 1 - 184 28 GLN HG2 H 2.28 0.01 1 - 185 28 GLN HG3 H 2.28 0.01 1 - 186 28 GLN HE21 H 7.39 0.01 1 - 187 28 GLN HE22 H 6.90 0.01 1 - 188 28 GLN N N 124.72 0.01 1 - 189 29 TRP H H 8.93 0.01 1 - 190 29 TRP HA H 5.12 0.01 1 - 191 29 TRP HB2 H 3.58 0.01 1 - 192 29 TRP HB3 H 3.43 0.01 1 - 193 29 TRP HD1 H 7.00 0.01 1 - 194 29 TRP HE1 H 10.22 0.01 1 - 195 29 TRP HE3 H 7.27 0.01 1 - 196 29 TRP HZ2 H 6.82 0.01 1 - 197 29 TRP N N 125.97 8.93 1 - 198 30 SER H H 8.47 0.01 1 - 199 30 SER HA H 5.26 0.01 1 - 200 30 SER HB2 H 3.82 0.01 1 - 201 30 SER HB3 H 3.66 0.01 1 - 202 30 SER N N 113.04 0.01 1 - 203 31 ASP H H 8.64 0.01 1 - 204 31 ASP HA H 4.81 0.01 1 - 205 31 ASP HB2 H 3.21 0.01 1 - 206 31 ASP HB3 H 2.90 0.01 1 - 207 31 ASP N N 123.73 0.01 1 - 208 32 PHE H H 8.23 0.01 1 - 209 32 PHE HA H 4.46 0.01 1 - 210 32 PHE HB2 H 3.29 0.01 1 - 211 32 PHE HB3 H 3.21 0.01 1 - 212 32 PHE HD1 H 7.35 0.01 1 - 213 32 PHE HD2 H 7.52 0.01 1 - 214 32 PHE HE1 H 7.52 0.01 1 - 215 32 PHE HE2 H 7.35 0.01 1 - 216 32 PHE N N 117.51 0.01 1 - 217 33 ARG H H 8.33 0.01 1 - 218 33 ARG HA H 4.07 0.01 1 - 219 33 ARG HB2 H 1.68 0.01 1 - 220 33 ARG HB3 H 1.68 0.01 1 - 221 33 ARG HG2 H 1.31 0.01 1 - 222 33 ARG HG3 H 0.84 0.01 1 - 223 33 ARG HD2 H 3.10 0.01 1 - 224 33 ARG HD3 H 2.96 0.01 1 - 225 33 ARG HE H 7.27 0.01 1 - 226 33 ARG N N 119.25 0.01 1 - 227 34 GLY H H 7.94 0.01 1 - 228 34 GLY HA2 H 4.35 0.01 1 - 229 34 GLY HA3 H 3.78 0.01 1 - 230 34 GLY N N 108.06 0.01 1 - 231 35 THR H H 8.40 0.01 1 - 232 35 THR HA H 4.54 0.01 1 - 233 35 THR HB H 3.98 0.01 1 - 234 35 THR HG2 H 1.16 0.01 1 - 235 35 THR N N 117.02 0.01 1 - 236 36 ILE H H 8.82 0.01 1 - 237 36 ILE HA H 3.85 0.01 1 - 238 36 ILE HB H 0.04 0.01 1 - 239 36 ILE HG12 H 0.89 0.01 1 - 240 36 ILE HG13 H 0.58 0.01 1 - 241 36 ILE HG2 H 0.16 0.01 1 - 242 36 ILE HD1 H 0.34 0.01 1 - 243 36 ILE N N 130.19 0.01 1 - 244 37 ILE H H 7.34 0.01 1 - 245 37 ILE HA H 4.98 0.01 1 - 246 37 ILE HB H 1.17 0.01 1 - 247 37 ILE HG12 H 1.45 0.01 1 - 248 37 ILE HG13 H 0.72 0.01 1 - 249 37 ILE HG2 H 0.14 0.01 1 - 250 37 ILE HD1 H 0.71 0.01 1 - 251 37 ILE N N 121.74 0.01 1 - 252 38 GLU H H 9.38 0.01 1 - 253 38 GLU HA H 4.76 0.01 1 - 254 38 GLU HB2 H 2.23 0.01 1 - 255 38 GLU HB3 H 2.23 0.01 1 - 256 38 GLU HG2 H 2.55 0.01 1 - 257 38 GLU HG3 H 2.55 0.01 1 - 258 38 GLU N N 127.71 0.01 1 - 259 39 ARG H H 8.43 0.01 1 - 260 39 ARG HA H 4.85 0.01 1 - 261 39 ARG HB2 H 1.59 0.01 1 - 262 39 ARG HB3 H 1.20 0.01 1 - 263 39 ARG HG2 H 1.03 0.01 1 - 264 39 ARG HG3 H 1.03 0.01 1 - 265 39 ARG HD2 H 3.10 0.01 1 - 266 39 ARG HD3 H 2.39 0.01 1 - 267 39 ARG HE H 6.99 0.01 1 - 268 39 ARG N N 126.22 0.01 1 - 269 40 GLY H H 6.13 0.01 1 - 270 40 GLY HA2 H 3.85 0.01 1 - 271 40 GLY HA3 H 3.05 0.01 1 - 272 40 GLY N N 103.09 0.01 1 - 273 41 CYS H H 8.55 0.01 1 - 274 41 CYS HA H 5.43 0.01 1 - 275 41 CYS HB2 H 3.19 0.01 1 - 276 41 CYS HB3 H 3.04 0.01 1 - 277 41 CYS N N 118.51 0.01 1 - 278 42 GLY H H 9.15 0.01 1 - 279 42 GLY HA2 H 4.16 0.01 1 - 280 42 GLY HA3 H 3.73 0.01 1 - 281 42 GLY N N 110.30 0.01 1 - 282 43 CYS H H 8.13 0.01 1 - 283 43 CYS HA H 5.22 0.01 1 - 284 43 CYS HB2 H 2.96 0.01 1 - 285 43 CYS HB3 H 2.83 0.01 1 - 286 43 CYS N N 113.29 0.01 1 - 287 44 PRO HA H 4.57 0.01 1 - 288 44 PRO HB2 H 2.02 0.01 1 - 289 44 PRO HB3 H 1.76 0.01 1 - 290 44 PRO HG2 H 1.26 0.01 1 - 291 44 PRO HG3 H 0.93 0.01 1 - 292 44 PRO HD2 H 3.07 0.01 1 - 293 44 PRO HD3 H 2.99 0.01 1 - 294 45 THR H H 7.80 0.01 1 - 295 45 THR HA H 4.23 0.01 1 - 296 45 THR HB H 3.99 0.01 1 - 297 45 THR HG2 H 1.19 0.01 1 - 298 45 THR N N 111.05 0.01 1 - 299 46 VAL H H 8.33 0.01 1 - 300 46 VAL HA H 4.44 0.01 1 - 301 46 VAL HB H 2.08 0.01 1 - 302 46 VAL HG1 H 0.86 0.01 1 - 303 46 VAL HG2 H 0.78 0.01 1 - 304 46 VAL N N 118.51 0.01 1 - 305 47 LYS H H 7.84 0.01 1 - 306 47 LYS HA H 4.52 0.01 1 - 307 47 LYS HB2 H 1.80 0.01 1 - 308 47 LYS HB3 H 1.62 0.01 1 - 309 47 LYS HG2 H 1.51 0.01 1 - 310 47 LYS HG3 H 1.43 0.01 1 - 311 47 LYS HD2 H 1.63 0.01 1 - 312 47 LYS HD3 H 1.63 0.01 1 - 313 47 LYS HE2 H 2.90 0.01 1 - 314 47 LYS HE3 H 2.90 0.01 1 - 315 47 LYS N N 122.49 0.01 1 - 316 48 PRO HA H 4.45 0.01 1 - 317 48 PRO HB2 H 2.49 0.01 1 - 318 48 PRO HB3 H 1.78 0.01 1 - 319 48 PRO HG2 H 2.03 0.01 1 - 320 48 PRO HD2 H 3.84 0.01 1 - 321 48 PRO HD3 H 3.67 0.01 1 - 322 49 GLY H H 8.68 0.01 1 - 323 49 GLY HA2 H 4.34 0.01 1 - 324 49 GLY HA3 H 3.68 0.01 1 - 325 49 GLY N N 110.80 0.01 1 - 326 50 ILE H H 7.64 0.01 1 - 327 50 ILE HA H 4.41 0.01 1 - 328 50 ILE HB H 1.96 0.01 1 - 329 50 ILE HG12 H 1.22 0.01 1 - 330 50 ILE HG13 H 0.98 0.01 1 - 331 50 ILE HG2 H 0.81 0.01 1 - 332 50 ILE HD1 H 0.45 0.01 1 - 333 50 ILE N N 120.75 0.01 1 - 334 51 LYS H H 8.81 0.01 1 - 335 51 LYS HA H 4.59 0.01 1 - 336 51 LYS HB2 H 1.96 0.01 1 - 337 51 LYS HB3 H 1.96 0.01 1 - 338 51 LYS HG2 H 1.52 0.01 1 - 339 51 LYS HG3 H 1.40 0.01 1 - 340 51 LYS HD2 H 1.68 0.01 1 - 341 51 LYS HD3 H 1.68 0.01 1 - 342 51 LYS HE2 H 2.95 0.01 1 - 343 51 LYS HE3 H 2.95 0.01 1 - 344 51 LYS N N 127.46 0.01 1 - 345 52 LEU H H 8.95 0.01 1 - 346 52 LEU HA H 5.43 0.01 1 - 347 52 LEU HB2 H 1.93 0.01 1 - 348 52 LEU HB3 H 1.27 0.01 1 - 349 52 LEU HG H 1.52 0.01 1 - 350 52 LEU HD1 H 0.89 0.01 1 - 351 52 LEU HD2 H 0.89 0.01 1 - 352 52 LEU N N 130.49 0.01 1 - 353 53 SER H H 9.20 0.01 1 - 354 53 SER HA H 4.92 0.01 1 - 355 53 SER HB2 H 3.81 0.01 1 - 356 53 SER HB3 H 3.81 0.01 1 - 357 53 SER N N 121.49 0.01 1 - 358 54 CYS H H 9.14 0.01 1 - 359 54 CYS HA H 5.82 0.01 1 - 360 54 CYS HB2 H 3.54 0.01 1 - 361 54 CYS HB3 H 3.20 0.01 1 - 362 55 CYS H H 9.32 0.01 1 - 363 55 CYS HA H 5.12 0.01 1 - 364 55 CYS HB2 H 3.43 0.01 1 - 365 55 CYS HB3 H 3.32 0.01 1 - 366 55 CYS N N 118.51 0.01 1 - 367 56 GLU H H 8.71 0.01 1 - 368 56 GLU HA H 5.26 0.01 1 - 369 56 GLU HB2 H 1.89 0.01 1 - 370 56 GLU HB3 H 1.89 0.01 1 - 371 56 GLU HG2 H 2.27 0.01 1 - 372 56 GLU HG3 H 2.21 0.01 1 - 373 56 GLU N N 120.99 0.01 1 - 374 57 SER H H 7.47 0.01 1 - 375 57 SER HA H 4.57 0.01 1 - 376 57 SER HB2 H 3.94 0.01 1 - 377 57 SER HB3 H 3.89 0.01 1 - 378 57 SER N N 113.53 0.01 1 - 379 58 GLU H H 8.20 0.01 1 - 380 58 GLU HA H 4.74 0.01 1 - 381 58 GLU HB2 H 2.00 0.01 1 - 382 58 GLU HB3 H 2.00 0.01 1 - 383 58 GLU HG2 H 2.36 0.01 1 - 384 58 GLU HG3 H 2.36 0.01 1 - 385 58 GLU N N 118.76 0.01 1 - 386 59 VAL H H 8.95 0.01 1 - 387 59 VAL HA H 3.23 0.01 1 - 388 59 VAL HB H 1.73 0.01 1 - 389 59 VAL HG1 H 0.61 0.01 1 - 390 59 VAL HG2 H 0.14 0.01 1 - 391 59 VAL N N 112.29 0.01 1 - 392 60 CYS H H 6.82 0.01 1 - 393 60 CYS HA H 4.63 0.01 1 - 394 60 CYS HB2 H 3.45 0.01 1 - 395 60 CYS HB3 H 3.31 0.01 1 - 396 60 CYS N N 109.80 0.01 1 - 397 61 ASN H H 9.66 0.01 1 - 398 61 ASN HA H 4.83 0.01 1 - 399 61 ASN HB2 H 2.88 0.01 1 - 400 61 ASN HB3 H 2.32 0.01 1 - 401 61 ASN HD21 H 8.12 0.01 1 - 402 61 ASN HD22 H 8.05 0.01 1 - 403 61 ASN N N 121.49 0.01 1 - 404 62 ASN H H 8.18 0.01 1 - 405 62 ASN HA H 3.97 0.01 1 - 406 62 ASN HB2 H 2.63 0.01 1 - 407 62 ASN HB3 H 2.63 0.01 1 - 408 62 ASN HD21 H 7.40 0.01 1 - 409 62 ASN HD22 H 6.70 0.01 1 - 410 62 ASN N N 121.74 0.01 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr7220.str.corr b/train_model/shifts/bmr7220.str.corr deleted file mode 100644 index 067af57..0000000 --- a/train_model/shifts/bmr7220.str.corr +++ /dev/null @@ -1,2013 +0,0 @@ -data_7220 - -#Corrected using PDB structure: 1IKOP -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 12 N HA 4.64 5.36 -# 59 K HA 4.67 2.48 -# 92 E HA 4.90 4.05 -#109 Y HA 4.56 5.43 -#114 S HA 4.11 4.83 -#128 V HA 4.45 3.68 -#141 G HA 4.02 4.73 -#143 D HA 4.55 3.74 -# -#After reference correction, the following residues still -#have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 38 C CA 50.97 56.19 -# 76 N CA 58.81 52.21 -# -#After reference correction, the following residues still -#have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -#129 C CB 35.71 43.68 -# -#After reference correction, the following residues still -#have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: -#NUM AA CS Observed* Predicted -# 4 I C 175.15 169.04 -#126 G C 172.60 178.14 -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -# 4 I N 122.57 110.09 -# 75 L N 111.59 121.82 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#0.04 -0.63 -0.39 2.68 -0.48 0.05 -# -#bmr7220.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr7220.str file): -#HA CA CB CO N HN -#N/A -0.51 -0.51 +2.68 -0.48 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 +/-0.14 +/-0.18 +/-0.20 +/-0.33 +/-0.06 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.712 0.946 0.989 0.637 0.805 0.624 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.159 0.826 0.975 1.088 1.851 0.360 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -EphrinB2 ectodomain -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Ran Xiaoyuan . . - 2 Fan Jing-song . . - 3 Song Jianxing . . - - stop_ - - _BMRB_accession_number 7220 - _BMRB_flat_file_name bmr7220.str - _Entry_type new - _Submission_date 2006-07-10 - _Accession_date 2006-07-11 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - "1H chemical shifts" 674 - "13C chemical shifts" 561 - "15N chemical shifts" 154 - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -NMR assignment of Human ephrinB2 ectodomain -; - _Citation_status published - _Citation_type journal - _PubMed_ID ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Ran Xiaoyuan . . - 2 Fan Jing-song . . - 3 Song Jianxing . . - - stop_ - - _Journal_abbreviation "J. Biomol. NMR" - _Journal_volume ? - _Journal_issue ? - _Page_first ? - _Page_last ? - _Year 2006 - - loop_ - _Keyword - - ectodomain - NMR - - stop_ - -save_ - - -################################## -# Molecular system description # -################################## - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name "ephrinB2 ectodomain monomer" - _Abbreviation_common "ephrinB2 ectodomain monomer" - - loop_ - _Mol_system_component_name - _Mol_label - - "ephrinB2 ectodomain monomer" $ephrinB2_ectodomain - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state "all disulfide bound" - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_ephrinB2_ectodomain - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "ephrinB2 ectodomain" - _Mol_thiol_state "all disulfide bound" - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 151 - _Mol_residue_sequence -; -SKSIVLEPIYWNSSNSKFLP -GQGLVLYPQIGDKLDIICPK -VDSKTVGQYEYYKVYMVDKD -QADRCTIKKENTPLLNCAKP -DQDIKFTIKFQEFSPNLWGL -EFQKNKDYYIISTSNGSLEG -LDNQEGGVCQTRAMKILMKV -GQDASSAGSTR -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 SER 2 LYS 3 SER 4 ILE 5 VAL - 6 LEU 7 GLU 8 PRO 9 ILE 10 TYR - 11 TRP 12 ASN 13 SER 14 SER 15 ASN - 16 SER 17 LYS 18 PHE 19 LEU 20 PRO - 21 GLY 22 GLN 23 GLY 24 LEU 25 VAL - 26 LEU 27 TYR 28 PRO 29 GLN 30 ILE - 31 GLY 32 ASP 33 LYS 34 LEU 35 ASP - 36 ILE 37 ILE 38 CYS 39 PRO 40 LYS - 41 VAL 42 ASP 43 SER 44 LYS 45 THR - 46 VAL 47 GLY 48 GLN 49 TYR 50 GLU - 51 TYR 52 TYR 53 LYS 54 VAL 55 TYR - 56 MET 57 VAL 58 ASP 59 LYS 60 ASP - 61 GLN 62 ALA 63 ASP 64 ARG 65 CYS - 66 THR 67 ILE 68 LYS 69 LYS 70 GLU - 71 ASN 72 THR 73 PRO 74 LEU 75 LEU - 76 ASN 77 CYS 78 ALA 79 LYS 80 PRO - 81 ASP 82 GLN 83 ASP 84 ILE 85 LYS - 86 PHE 87 THR 88 ILE 89 LYS 90 PHE - 91 GLN 92 GLU 93 PHE 94 SER 95 PRO - 96 ASN 97 LEU 98 TRP 99 GLY 100 LEU - 101 GLU 102 PHE 103 GLN 104 LYS 105 ASN - 106 LYS 107 ASP 108 TYR 109 TYR 110 ILE - 111 ILE 112 SER 113 THR 114 SER 115 ASN - 116 GLY 117 SER 118 LEU 119 GLU 120 GLY - 121 LEU 122 ASP 123 ASN 124 GLN 125 GLU - 126 GLY 127 GLY 128 VAL 129 CYS 130 GLN - 131 THR 132 ARG 133 ALA 134 MET 135 LYS - 136 ILE 137 LEU 138 MET 139 LYS 140 VAL - 141 GLY 142 GLN 143 ASP 144 ALA 145 SER - 146 SER 147 ALA 148 GLY 149 SER 150 THR - 151 ARG - - stop_ - - _Sequence_homology_query_date 2007-03-02 - _Sequence_homology_query_revised_last_date 2007-01-11 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 2HLE "B Chain B, Structural And BiophysicalCharacterization Of The Ephb4- Ephrinb2 Protein ProteinInteraction And Receptor Specificity" 109.42 138 99 100 6e-77 - PDB 1KGY "E Chain E, Crystal Structure Of TheEphb2-Ephrinb2 Complex" 109.42 138 98 99 4e-76 - PDB 1IKO "P Chain P, Crystal Structure Of The MurineEphrin-B2 Ectodomain" 84.83 178 98 99 3e-82 - EMBL CAI39907.1 "ephrin-B2 [Homo sapiens]" 45.35 333 100 100 2e-84 - GenBank AAA99707.1 LERK-5 45.35 333 100 100 2e-84 - GenBank AAC41752.1 "hepatoma transmembrane kinase ligand" 45.35 333 100 100 2e-84 - GenBank AAD03786.1 "LERK5 [Homo sapiens]" 45.35 333 100 100 2e-84 - GenBank AAH69342.1 "Ephrin-B2 [Homo sapiens]" 45.35 333 100 100 2e-84 - GenBank AAH74857.1 "Ephrin-B2 [Homo sapiens]" 45.35 333 100 100 2e-84 - PRF 2108400B "htk ligand" 45.35 333 100 100 2e-84 - REF NP_004084.1 "ephrin B2 [Homo sapiens]" 45.35 333 100 100 2e-84 - REF XP_001134800.1 "PREDICTED: ephrin B2 [Pantroglodytes]" 45.35 333 100 100 2e-84 - SWISS-PROT P52799 "EFNB2_HUMAN Ephrin-B2 precursor (EPH-relatedreceptor tyrosine kinase ligand 5) (LERK-5) (HTK ligand)(HTK-L)" 45.35 333 100 100 2e-84 - - stop_ - -save_ - - - ######################################## - # Molecular bond linkage definitions # - ######################################## - -save_crosslink_bonds - _Saveframe_category crosslink_bonds - - - loop_ - _Bond_order - _Bond_type - _Atom_one_mol_system_component_name - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_atom_name - _Atom_two_mol_system_component_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_atom_name - - single disulfide "ephrinB2 ectodomain monomer" 38 CYS SG "ephrinB2 ectodomain monomer" 77 CYS SG - single disulfide "ephrinB2 ectodomain monomer" 65 CYS SG "ephrinB2 ectodomain monomer" 129 CYS SG - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $ephrinB2_ectodomain Human 9606 Eukaryota Metazoa Homo Sapiens - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $ephrinB2_ectodomain "recombinant technology" "E. coli" ? ? ? ? - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $ephrinB2_ectodomain 0.5 mM "[U-13C; U-15N]" - "phosphate buffer" 20 mM ? - - stop_ - -save_ - - -######################### -# Experimental detail # -######################### - - ################################## - # NMR Spectrometer definitions # - ################################## - -save_800MHz_spectrometer - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model Avance - _Field_strength 800 - -save_ - - - ############################# - # NMR applied experiments # - ############################# - -save_NMR_experiment_list - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -1H15N HSQC -HSQC-TOCSY -HNCACB -CBCA(CO)NH -HNCO -HCCH-TOCSY -(H)CC(CO)NH -H(CCO)NH -; - -save_ - - -save_1H15N_HSQC - _Saveframe_category NMR_applied_experiment - - _Experiment_name "1H15N HSQC" - _Sample_label $sample_1 - -save_ - - -save_HSQC-TOCSY - _Saveframe_category NMR_applied_experiment - - _Experiment_name HSQC-TOCSY - _Sample_label $sample_1 - -save_ - - -save_HNCACB - _Saveframe_category NMR_applied_experiment - - _Experiment_name HNCACB - _Sample_label $sample_1 - -save_ - - -save_CBCA(CO)NH - _Saveframe_category NMR_applied_experiment - - _Experiment_name CBCA(CO)NH - _Sample_label $sample_1 - -save_ - - -save_HNCO - _Saveframe_category NMR_applied_experiment - - _Experiment_name HNCO - _Sample_label $sample_1 - -save_ - - -save_HCCH-TOCSY - _Saveframe_category NMR_applied_experiment - - _Experiment_name HCCH-TOCSY - _Sample_label $sample_1 - -save_ - - -save_(H)CC(CO)NH - _Saveframe_category NMR_applied_experiment - - _Experiment_name (H)CC(CO)NH - _Sample_label $sample_1 - -save_ - - -save_H(CCO)NH - _Saveframe_category NMR_applied_experiment - - _Experiment_name H(CCO)NH - _Sample_label $sample_1 - -save_ - - -####################### -# Sample conditions # -####################### - -save_conditions_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - temperature 293 0.1 K - pH 6.8 0.1 pH - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chemical_shift_referencing - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 "methyl protons" ppm 0.0 internal direct ? ? ? 1.0 - DSS C 13 "methyl protons" ppm 0.0 . indirect ? ? ? 0.251449530 - DSS N 15 "methyl protons" ppm 0.0 . indirect ? ? ? 0.101329118 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique (geminal atoms and geminal methyl # -# groups with identical chemical shifts # -# are assumed to be assigned to # -# stereospecific atoms) # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of # -# symmetrical rings (e.g. Tyr HE1 and HE2 # -# protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons or Trp HZ2 and HZ3 protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $conditions_1 - _Chem_shift_reference_set_label $chemical_shift_referencing - _Mol_system_component_name "ephrinB2 ectodomain monomer" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 SER H H 8.50 0.05 1 - 2 1 SER HA H 4.45 0.05 1 - 3 1 SER HB2 H 3.87 0.05 2 - 4 1 SER C C 174.25 0.1 1 - 5 1 SER CA C 58.60 0.1 1 - 6 1 SER CB C 63.69 0.1 1 - 7 1 SER N N 117.90 0.1 1 - 8 2 LYS H H 8.34 0.05 1 - 9 2 LYS HA H 4.39 0.05 1 - 10 2 LYS HB2 H 1.72 0.05 2 - 11 2 LYS HB3 H 1.86 0.05 2 - 12 2 LYS HG2 H 1.43 0.05 2 - 13 2 LYS HD2 H 1.65 0.05 2 - 14 2 LYS HE2 H 2.97 0.05 2 - 15 2 LYS C C 176.23 0.1 1 - 16 2 LYS CA C 55.87 0.1 1 - 17 2 LYS CB C 33.07 0.1 1 - 18 2 LYS CG C 24.39 0.1 1 - 19 2 LYS CD C 29.09 0.1 1 - 20 2 LYS CE C 42.38 0.1 1 - 21 2 LYS N N 122.98 0.1 1 - 22 3 SER H H 8.31 0.05 1 - 23 3 SER HA H 4.46 0.05 1 - 24 3 SER HB2 H 3.73 0.05 2 - 25 3 SER C C 174.00 0.1 1 - 26 3 SER CA C 58.43 0.1 1 - 27 3 SER CB C 63.79 0.1 1 - 28 3 SER N N 117.70 0.1 1 - 29 4 ILE H H 8.42 0.05 1 - 30 4 ILE HA H 4.32 0.05 1 - 31 4 ILE HB H 2.01 0.05 1 - 32 4 ILE HG12 H 1.16 0.05 1 - 33 4 ILE HG13 H 1.36 0.05 1 - 34 4 ILE HG2 H 0.83 0.05 1 - 35 4 ILE HD1 H 0.83 0.05 1 - 36 4 ILE C C 175.15 0.1 1 - 37 4 ILE CA C 60.29 0.1 1 - 38 4 ILE CB C 39.29 0.1 1 - 39 4 ILE CG1 C 26.73 0.1 2 - 40 4 ILE CG2 C 17.55 0.1 1 - 41 4 ILE CD1 C 12.69 0.1 1 - 42 4 ILE N N 122.57 0.1 1 - 43 5 VAL H H 8.14 0.05 1 - 44 5 VAL HA H 4.23 0.05 1 - 45 5 VAL HB H 1.98 0.05 1 - 46 5 VAL HG1 H 0.90 0.05 2 - 47 5 VAL CA C 61.72 0.1 1 - 48 5 VAL CB C 31.72 0.1 1 - 49 5 VAL CG1 C 21.56 0.1 1 - 50 5 VAL N N 124.38 0.1 1 - 51 6 LEU H H 8.76 0.05 1 - 52 6 LEU HA H 4.29 0.05 1 - 53 6 LEU HB2 H 1.86 0.05 2 - 54 6 LEU HG H 1.58 0.05 1 - 55 6 LEU HD2 H 0.85 0.05 2 - 56 6 LEU C C 176.14 0.1 1 - 57 6 LEU CA C 54.94 0.1 1 - 58 6 LEU CB C 42.17 0.1 1 - 59 6 LEU CG C 28.54 0.1 1 - 60 6 LEU CD1 C 25.75 0.1 1 - 61 6 LEU CD2 C 23.33 0.1 1 - 62 6 LEU N N 128.61 0.1 1 - 63 7 GLU H H 8.25 0.05 1 - 64 7 GLU HA H 4.36 0.05 1 - 65 7 GLU HB2 H 1.93 0.05 2 - 66 7 GLU HB3 H 2.00 0.05 2 - 67 7 GLU HG2 H 2.39 0.05 2 - 68 7 GLU C C 173.46 0.1 1 - 69 7 GLU CA C 54.63 0.1 1 - 70 7 GLU CB C 28.89 0.1 1 - 71 7 GLU CG C 35.99 0.1 1 - 72 7 GLU N N 122.60 0.1 1 - 73 9 ILE H H 8.58 0.05 1 - 74 9 ILE HA H 4.08 0.05 1 - 75 9 ILE HB H 2.02 0.05 1 - 76 9 ILE HG12 H 1.50 0.05 1 - 77 9 ILE HG13 H 1.31 0.05 1 - 78 9 ILE HG2 H 0.71 0.05 1 - 79 9 ILE HD1 H 0.78 0.05 1 - 80 9 ILE C C 174.78 0.1 1 - 81 9 ILE CA C 58.39 0.1 1 - 82 9 ILE CB C 38.69 0.1 1 - 83 9 ILE CG1 C 26.69 0.1 2 - 84 9 ILE CG2 C 17.05 0.1 1 - 85 9 ILE CD1 C 12.89 0.1 1 - 86 9 ILE N N 120.40 0.1 1 - 87 10 TYR H H 8.02 0.05 1 - 88 10 TYR HA H 5.05 0.05 1 - 89 10 TYR HB2 H 2.69 0.05 2 - 90 10 TYR HB3 H 2.92 0.05 2 - 91 10 TYR CA C 57.29 0.1 1 - 92 10 TYR CB C 37.79 0.1 1 - 93 10 TYR N N 126.01 0.1 1 - 94 11 TRP H H 9.54 0.05 1 - 95 11 TRP HA H 4.04 0.05 1 - 96 11 TRP HB2 H 3.59 0.05 2 - 97 11 TRP HB3 H 2.44 0.05 2 - 98 11 TRP CA C 56.79 0.1 1 - 99 11 TRP CB C 25.51 0.1 1 - 100 11 TRP N N 130.80 0.1 1 - 101 12 ASN H H 7.26 0.05 1 - 102 12 ASN HA H 4.60 0.05 1 - 103 12 ASN HB2 H 2.58 0.05 2 - 104 12 ASN HB3 H 2.86 0.05 2 - 105 12 ASN HD21 H 8.39 0.05 2 - 106 12 ASN HD22 H 6.95 0.05 2 - 107 12 ASN CA C 52.89 0.1 1 - 108 12 ASN CB C 41.69 0.1 1 - 109 12 ASN N N 119.48 0.1 1 - 110 12 ASN ND2 N 114.71 0.1 1 - 111 13 SER H H 10.36 0.05 1 - 112 13 SER C C 175.19 0.1 1 - 113 13 SER N N 121.22 0.1 1 - 114 14 SER H H 8.34 0.05 1 - 115 14 SER C C 174.25 0.1 1 - 116 14 SER CA C 59.14 0.1 1 - 117 14 SER CB C 63.52 0.1 1 - 118 14 SER N N 117.19 0.1 1 - 119 15 ASN H H 7.71 0.05 1 - 120 15 ASN HA H 4.66 0.05 1 - 121 15 ASN HB2 H 3.05 0.05 2 - 122 15 ASN HB3 H 3.56 0.05 2 - 123 15 ASN C C 176.52 0.1 1 - 124 15 ASN CA C 53.33 0.1 1 - 125 15 ASN CB C 37.77 0.1 1 - 126 15 ASN N N 120.11 0.1 1 - 127 16 SER H H 8.72 0.05 1 - 128 16 SER HA H 4.37 0.05 1 - 129 16 SER HB2 H 4.07 0.05 2 - 130 16 SER HB3 H 3.83 0.05 2 - 131 16 SER C C 175.36 0.1 1 - 132 16 SER CA C 59.59 0.1 1 - 133 16 SER CB C 63.16 0.1 1 - 134 16 SER N N 123.76 0.1 1 - 135 17 LYS H H 8.38 0.05 1 - 136 17 LYS HA H 4.01 0.05 1 - 137 17 LYS HB2 H 1.77 0.05 2 - 138 17 LYS HB3 H 1.83 0.05 2 - 139 17 LYS HG2 H 1.67 0.05 2 - 140 17 LYS HE2 H 2.98 0.05 2 - 141 17 LYS C C 177.09 0.1 1 - 142 17 LYS CA C 58.11 0.1 1 - 143 17 LYS CB C 32.05 0.1 1 - 144 17 LYS CG C 28.89 0.1 1 - 145 17 LYS CD C 29.29 0.1 1 - 146 17 LYS CE C 42.19 0.1 1 - 147 17 LYS N N 119.48 0.1 1 - 148 18 PHE H H 6.73 0.05 1 - 149 18 PHE HA H 4.13 0.05 1 - 150 18 PHE HB2 H 2.82 0.05 2 - 151 18 PHE HB3 H 3.03 0.05 2 - 152 18 PHE C C 176.80 0.1 1 - 153 18 PHE CA C 57.09 0.1 1 - 154 18 PHE CB C 36.87 0.1 1 - 155 18 PHE N N 114.62 0.1 1 - 156 19 LEU H H 7.62 0.05 1 - 157 19 LEU HA H 4.56 0.05 1 - 158 19 LEU HB2 H 1.85 0.05 2 - 159 19 LEU C C 174.58 0.1 1 - 160 19 LEU CA C 58.45 0.1 1 - 161 19 LEU CB C 45.18 0.1 1 - 162 19 LEU N N 127.31 0.1 1 - 163 21 GLY H H 8.68 0.05 1 - 164 21 GLY HA2 H 4.12 0.05 2 - 165 21 GLY HA3 H 3.85 0.05 2 - 166 21 GLY C C 173.96 0.1 1 - 167 21 GLY CA C 45.98 0.1 1 - 168 21 GLY N N 112.37 0.1 1 - 169 22 GLN H H 7.99 0.05 1 - 170 22 GLN HA H 4.55 0.05 1 - 171 22 GLN HB2 H 1.93 0.05 2 - 172 22 GLN HB3 H 2.05 0.05 2 - 173 22 GLN HG2 H 2.23 0.05 2 - 174 22 GLN HG3 H 2.34 0.05 2 - 175 22 GLN HE21 H 6.93 0.05 2 - 176 22 GLN HE22 H 7.59 0.05 2 - 177 22 GLN C C 175.73 0.1 1 - 178 22 GLN CA C 56.47 0.1 1 - 179 22 GLN CB C 33.25 0.1 1 - 180 22 GLN CG C 34.12 0.1 1 - 181 22 GLN N N 118.18 0.1 1 - 182 22 GLN NE2 N 112.59 0.1 1 - 183 23 GLY H H 9.44 0.05 1 - 184 23 GLY HA2 H 4.63 0.05 2 - 185 23 GLY HA3 H 4.56 0.05 2 - 186 23 GLY C C 173.27 0.1 1 - 187 23 GLY CA C 45.69 0.1 1 - 188 23 GLY N N 110.11 0.1 1 - 189 24 LEU H H 9.02 0.05 1 - 190 24 LEU HA H 4.79 0.05 1 - 191 24 LEU HB2 H 0.95 0.05 2 - 192 24 LEU HB3 H 1.69 0.05 2 - 193 24 LEU HG H 1.30 0.05 1 - 194 24 LEU HD1 H 0.53 0.05 2 - 195 24 LEU HD2 H 0.51 0.05 2 - 196 24 LEU C C 174.57 0.1 1 - 197 24 LEU CA C 54.31 0.1 1 - 198 24 LEU CB C 45.28 0.1 1 - 199 24 LEU CG C 27.66 0.1 1 - 200 24 LEU CD1 C 25.85 0.1 1 - 201 24 LEU CD2 C 24.99 0.1 1 - 202 24 LEU N N 127.77 0.1 1 - 203 25 VAL H H 8.43 0.05 1 - 204 25 VAL HA H 4.93 0.05 1 - 205 25 VAL HB H 1.95 0.05 1 - 206 25 VAL HG1 H 0.93 0.05 2 - 207 25 VAL HG2 H 0.66 0.05 2 - 208 25 VAL C C 174.53 0.1 1 - 209 25 VAL CA C 61.37 0.1 1 - 210 25 VAL CB C 32.76 0.1 1 - 211 25 VAL CG1 C 20.47 0.1 1 - 212 25 VAL CG2 C 18.28 0.1 1 - 213 25 VAL N N 127.22 0.1 1 - 214 26 LEU H H 8.91 0.05 1 - 215 26 LEU HA H 4.69 0.05 1 - 216 26 LEU HB2 H 1.30 0.05 2 - 217 26 LEU HG H 1.36 0.05 1 - 218 26 LEU HD1 H 0.88 0.05 2 - 219 26 LEU HD2 H 0.78 0.05 2 - 220 26 LEU C C 174.41 0.1 1 - 221 26 LEU CA C 52.79 0.1 1 - 222 26 LEU CB C 47.79 0.1 1 - 223 26 LEU CG C 26.81 0.1 1 - 224 26 LEU CD1 C 23.71 0.1 1 - 225 26 LEU CD2 C 26.81 0.1 1 - 226 26 LEU N N 126.00 0.1 1 - 227 27 TYR H H 8.81 0.05 1 - 228 27 TYR HA H 4.79 0.05 1 - 229 27 TYR HB2 H 3.07 0.05 2 - 230 27 TYR HB3 H 2.69 0.05 2 - 231 27 TYR C C 173.72 0.1 1 - 232 27 TYR CA C 54.94 0.1 1 - 233 27 TYR CB C 37.69 0.1 1 - 234 27 TYR N N 119.60 0.1 1 - 235 28 PRO HA H 4.23 0.05 1 - 236 28 PRO C C 174.74 0.1 1 - 237 28 PRO CA C 61.82 0.1 1 - 238 28 PRO CB C 30.62 0.1 1 - 239 28 PRO CG C 28.43 0.1 1 - 240 29 GLN H H 9.26 0.05 1 - 241 29 GLN HA H 4.20 0.05 1 - 242 29 GLN HB2 H 1.86 0.05 2 - 243 29 GLN HB3 H 2.16 0.05 2 - 244 29 GLN HG2 H 2.44 0.05 2 - 245 29 GLN HE21 H 7.24 0.05 2 - 246 29 GLN HE22 H 6.96 0.05 2 - 247 29 GLN C C 175.77 0.1 1 - 248 29 GLN CA C 52.17 0.1 1 - 249 29 GLN CB C 29.29 0.1 1 - 250 29 GLN CG C 34.09 0.1 1 - 251 29 GLN N N 120.55 0.1 1 - 252 29 GLN NE2 N 115.89 0.1 1 - 253 30 ILE H H 8.54 0.05 1 - 254 30 ILE HA H 3.94 0.05 1 - 255 30 ILE HB H 2.02 0.05 1 - 256 30 ILE HG2 H 1.05 0.05 1 - 257 30 ILE HD1 H 0.45 0.05 1 - 258 30 ILE C C 178.33 0.1 1 - 259 30 ILE CA C 60.12 0.1 1 - 260 30 ILE CB C 33.97 0.1 1 - 261 30 ILE CG2 C 17.24 0.1 1 - 262 30 ILE CD1 C 8.25 0.1 1 - 263 30 ILE N N 119.83 0.1 1 - 264 31 GLY H H 9.28 0.05 1 - 265 31 GLY HA2 H 3.62 0.05 2 - 266 31 GLY HA3 H 4.57 0.05 2 - 267 31 GLY C C 174.41 0.1 1 - 268 31 GLY CA C 44.39 0.1 1 - 269 31 GLY N N 117.86 0.1 1 - 270 32 ASP H H 8.23 0.05 1 - 271 32 ASP HA H 5.06 0.05 1 - 272 32 ASP HB2 H 2.67 0.05 2 - 273 32 ASP HB3 H 2.92 0.05 2 - 274 32 ASP C C 175.44 0.1 1 - 275 32 ASP CA C 54.89 0.1 1 - 276 32 ASP CB C 41.87 0.1 1 - 277 32 ASP N N 121.98 0.1 1 - 278 33 LYS H H 8.28 0.05 1 - 279 33 LYS HA H 5.44 0.05 1 - 280 33 LYS HB2 H 1.57 0.05 2 - 281 33 LYS HB3 H 1.70 0.05 2 - 282 33 LYS HG2 H 1.38 0.05 2 - 283 33 LYS HG3 H 1.32 0.05 2 - 284 33 LYS HD2 H 1.52 0.05 2 - 285 33 LYS HD3 H 1.57 0.05 2 - 286 33 LYS HE2 H 2.84 0.05 2 - 287 33 LYS C C 173.72 0.1 1 - 288 33 LYS CA C 55.05 0.1 1 - 289 33 LYS CB C 36.56 0.1 1 - 290 33 LYS CG C 24.65 0.1 1 - 291 33 LYS CD C 29.89 0.1 1 - 292 33 LYS CE C 41.54 0.1 1 - 293 33 LYS N N 117.92 0.1 1 - 294 34 LEU H H 8.79 0.05 1 - 295 34 LEU HA H 4.67 0.05 1 - 296 34 LEU HB2 H 1.77 0.05 2 - 297 34 LEU HB3 H 1.50 0.05 2 - 298 34 LEU HD1 H 0.81 0.05 2 - 299 34 LEU HD2 H 0.92 0.05 2 - 300 34 LEU C C 173.27 0.1 1 - 301 34 LEU CA C 53.58 0.1 1 - 302 34 LEU CB C 48.29 0.1 1 - 303 34 LEU CG C 27.35 0.1 1 - 304 34 LEU N N 122.16 0.1 1 - 305 35 ASP H H 8.87 0.05 1 - 306 35 ASP HA H 5.42 0.05 1 - 307 35 ASP HB2 H 2.06 0.05 2 - 308 35 ASP HB3 H 2.47 0.05 2 - 309 35 ASP C C 174.70 0.1 1 - 310 35 ASP CA C 52.89 0.1 1 - 311 35 ASP CB C 42.06 0.1 1 - 312 35 ASP N N 126.59 0.1 1 - 313 36 ILE H H 8.80 0.05 1 - 314 36 ILE HA H 4.86 0.05 1 - 315 36 ILE HB H 1.74 0.05 1 - 316 36 ILE HG12 H 1.05 0.05 1 - 317 36 ILE HG13 H 1.63 0.05 1 - 318 36 ILE HG2 H 0.92 0.05 1 - 319 36 ILE HD1 H 0.74 0.05 1 - 320 36 ILE C C 175.03 0.1 1 - 321 36 ILE CA C 60.11 0.1 1 - 322 36 ILE CB C 39.29 0.1 1 - 323 36 ILE CG1 C 27.39 0.1 2 - 324 36 ILE CG2 C 18.39 0.1 1 - 325 36 ILE CD1 C 13.84 0.1 1 - 326 36 ILE N N 120.79 0.1 1 - 327 37 ILE H H 8.75 0.05 1 - 328 37 ILE HA H 5.02 0.05 1 - 329 37 ILE HB H 1.23 0.05 1 - 330 37 ILE HG12 H 0.71 0.05 1 - 331 37 ILE HG13 H 1.20 0.05 1 - 332 37 ILE HD1 H 0.61 0.05 1 - 333 37 ILE C C 176.37 0.1 1 - 334 37 ILE CA C 59.77 0.1 1 - 335 37 ILE CB C 42.70 0.1 1 - 336 37 ILE CG1 C 27.56 0.1 2 - 337 37 ILE CD1 C 14.16 0.1 1 - 338 37 ILE N N 123.85 0.1 1 - 339 38 CYS H H 9.65 0.05 1 - 340 38 CYS HA H 5.00 0.05 1 - 341 38 CYS CA C 51.09 0.1 1 - 342 38 CYS N N 126.65 0.1 1 - 343 39 PRO HA H 4.70 0.05 1 - 344 39 PRO HB2 H 2.35 0.05 2 - 345 39 PRO HG2 H 2.09 0.05 2 - 346 39 PRO C C 176.10 0.1 1 - 347 39 PRO CA C 62.71 0.1 1 - 348 39 PRO CB C 34.28 0.1 1 - 349 39 PRO CG C 25.00 0.1 1 - 350 39 PRO CD C 50.10 0.1 1 - 351 40 LYS H H 8.66 0.05 1 - 352 40 LYS HA H 4.24 0.05 1 - 353 40 LYS HB2 H 1.83 0.05 2 - 354 40 LYS C C 177.12 0.1 1 - 355 40 LYS CA C 56.81 0.1 1 - 356 40 LYS CB C 30.61 0.1 1 - 357 40 LYS N N 121.31 0.1 1 - 358 41 VAL H H 8.44 0.05 1 - 359 41 VAL HA H 4.26 0.05 1 - 360 41 VAL HB H 2.07 0.05 1 - 361 41 VAL HG2 H 0.95 0.05 2 - 362 41 VAL C C 175.15 0.1 1 - 363 41 VAL CA C 61.26 0.1 1 - 364 41 VAL CB C 33.18 0.1 1 - 365 41 VAL CG2 C 21.29 0.1 1 - 366 41 VAL N N 117.16 0.1 1 - 367 42 ASP H H 8.34 0.05 1 - 368 42 ASP HA H 4.63 0.05 1 - 369 42 ASP HB2 H 2.68 0.05 2 - 370 42 ASP HB3 H 2.88 0.05 2 - 371 42 ASP C C 177.00 0.1 1 - 372 42 ASP CA C 53.42 0.1 1 - 373 42 ASP CB C 42.15 0.1 1 - 374 42 ASP N N 123.75 0.1 1 - 375 43 SER H H 8.35 0.05 1 - 376 43 SER HA H 4.22 0.05 1 - 377 43 SER HB2 H 3.92 0.05 2 - 378 43 SER HB3 H 3.98 0.05 2 - 379 43 SER C C 175.32 0.1 1 - 380 43 SER CA C 60.48 0.1 1 - 381 43 SER CB C 62.89 0.1 1 - 382 43 SER N N 115.68 0.1 1 - 383 44 LYS H H 8.39 0.05 1 - 384 44 LYS HA H 4.35 0.05 1 - 385 44 LYS HB2 H 1.91 0.05 2 - 386 44 LYS HB3 H 1.85 0.05 2 - 387 44 LYS HG2 H 1.45 0.05 2 - 388 44 LYS HD2 H 1.66 0.05 2 - 389 44 LYS C C 177.12 0.1 1 - 390 44 LYS CA C 56.77 0.1 1 - 391 44 LYS CB C 32.20 0.1 1 - 392 44 LYS CG C 24.91 0.1 1 - 393 44 LYS CD C 28.87 0.1 1 - 394 44 LYS CE C 42.06 0.1 1 - 395 44 LYS N N 120.23 0.1 1 - 396 45 THR H H 7.87 0.05 1 - 397 45 THR HA H 4.40 0.05 1 - 398 45 THR HB H 3.08 0.05 1 - 399 45 THR HG2 H 1.16 0.05 1 - 400 45 THR C C 174.39 0.1 1 - 401 45 THR CA C 61.55 0.1 1 - 402 45 THR CB C 69.69 0.1 1 - 403 45 THR N N 112.93 0.1 1 - 404 46 VAL H H 8.00 0.05 1 - 405 46 VAL HA H 4.01 0.05 1 - 406 46 VAL HB H 2.12 0.05 1 - 407 46 VAL HG2 H 0.93 0.05 2 - 408 46 VAL C C 176.59 0.1 1 - 409 46 VAL CA C 63.05 0.1 1 - 410 46 VAL CB C 31.86 0.1 1 - 411 46 VAL CG2 C 20.73 0.1 1 - 412 46 VAL N N 121.89 0.1 1 - 413 47 GLY H H 8.43 0.05 1 - 414 47 GLY HA2 H 3.64 0.05 2 - 415 47 GLY HA3 H 3.91 0.05 2 - 416 47 GLY C C 173.58 0.1 1 - 417 47 GLY CA C 45.19 0.1 1 - 418 47 GLY N N 111.53 0.1 1 - 419 48 GLN H H 8.17 0.05 1 - 420 48 GLN HA H 4.53 0.05 1 - 421 48 GLN HB2 H 2.24 0.05 2 - 422 48 GLN HB3 H 2.01 0.05 2 - 423 48 GLN HG2 H 2.37 0.05 2 - 424 48 GLN HE21 H 7.30 0.05 2 - 425 48 GLN HE22 H 6.46 0.05 2 - 426 48 GLN C C 175.29 0.1 1 - 427 48 GLN CA C 54.67 0.1 1 - 428 48 GLN CB C 30.08 0.1 1 - 429 48 GLN CG C 34.01 0.1 1 - 430 48 GLN N N 118.07 0.1 1 - 431 48 GLN NE2 N 113.06 0.1 1 - 432 49 TYR H H 8.42 0.05 1 - 433 49 TYR HA H 4.13 0.05 1 - 434 49 TYR HB2 H 2.42 0.05 2 - 435 49 TYR HB3 H 2.89 0.05 2 - 436 49 TYR C C 174.17 0.1 1 - 437 49 TYR CA C 58.89 0.1 1 - 438 49 TYR CB C 38.75 0.1 1 - 439 49 TYR N N 123.29 0.1 1 - 440 50 GLU CA C 52.09 0.1 1 - 441 50 GLU CB C 31.99 0.1 1 - 442 51 TYR H H 7.42 0.05 1 - 443 51 TYR HA H 4.65 0.05 1 - 444 51 TYR HB2 H 2.08 0.05 2 - 445 51 TYR HB3 H 2.71 0.05 2 - 446 51 TYR CA C 54.31 0.1 1 - 447 51 TYR CB C 39.56 0.1 1 - 448 51 TYR N N 120.08 0.1 1 - 449 52 TYR HA H 4.92 0.05 1 - 450 52 TYR HB2 H 2.38 0.05 2 - 451 52 TYR HB3 H 2.92 0.05 2 - 452 52 TYR C C 174.54 0.1 1 - 453 52 TYR CA C 57.96 0.1 1 - 454 52 TYR CB C 45.10 0.1 1 - 455 53 LYS H H 8.48 0.05 1 - 456 53 LYS HA H 4.50 0.05 1 - 457 53 LYS HB2 H 2.52 0.05 2 - 458 53 LYS HB3 H 2.61 0.05 2 - 459 53 LYS C C 175.81 0.1 1 - 460 53 LYS CA C 56.28 0.1 1 - 461 53 LYS CB C 35.80 0.1 1 - 462 53 LYS CG C 27.79 0.1 1 - 463 53 LYS N N 119.59 0.1 1 - 464 54 VAL H H 8.38 0.05 1 - 465 54 VAL HA H 4.14 0.05 1 - 466 54 VAL HB H 1.27 0.05 1 - 467 54 VAL HG1 H -0.27 0.05 2 - 468 54 VAL HG2 H -0.45 0.05 2 - 469 54 VAL C C 173.92 0.1 1 - 470 54 VAL CA C 61.91 0.1 1 - 471 54 VAL CB C 33.21 0.1 1 - 472 54 VAL CG1 C 20.79 0.1 1 - 473 54 VAL CG2 C 18.49 0.1 1 - 474 54 VAL N N 127.66 0.1 1 - 475 55 TYR H H 8.92 0.05 1 - 476 55 TYR HA H 4.66 0.05 1 - 477 55 TYR HB2 H 2.41 0.05 2 - 478 55 TYR HB3 H 2.85 0.05 2 - 479 55 TYR C C 173.76 0.1 1 - 480 55 TYR CA C 57.63 0.1 1 - 481 55 TYR CB C 43.39 0.1 1 - 482 55 TYR N N 124.45 0.1 1 - 483 56 MET H H 9.15 0.05 1 - 484 56 MET HA H 5.53 0.05 1 - 485 56 MET HB2 H 1.79 0.05 2 - 486 56 MET HG2 H 2.69 0.05 2 - 487 56 MET HG3 H 2.82 0.05 2 - 488 56 MET C C 175.97 0.1 1 - 489 56 MET CA C 54.94 0.1 1 - 490 56 MET CB C 34.10 0.1 1 - 491 56 MET CG C 31.97 0.1 1 - 492 56 MET N N 122.63 0.1 1 - 493 57 VAL H H 8.99 0.05 1 - 494 57 VAL HA H 4.97 0.05 1 - 495 57 VAL HB H 2.39 0.05 1 - 496 57 VAL HG2 H 0.74 0.05 2 - 497 57 VAL C C 174.39 0.1 1 - 498 57 VAL CA C 58.89 0.1 1 - 499 57 VAL CB C 36.25 0.1 1 - 500 57 VAL CG2 C 21.99 0.1 1 - 501 57 VAL N N 119.13 0.1 1 - 502 58 ASP HA H 4.91 0.05 1 - 503 58 ASP HB2 H 2.82 0.05 2 - 504 58 ASP HB3 H 3.08 0.05 2 - 505 58 ASP C C 175.36 0.1 1 - 506 58 ASP CA C 52.09 0.1 1 - 507 58 ASP CB C 41.97 0.1 1 - 508 59 LYS H H 8.30 0.05 1 - 509 59 LYS HA H 4.63 0.05 1 - 510 59 LYS HB2 H 2.51 0.05 2 - 511 59 LYS C C 176.96 0.1 1 - 512 59 LYS CA C 59.85 0.1 1 - 513 59 LYS CB C 33.33 0.1 1 - 514 59 LYS CG C 24.90 0.1 1 - 515 59 LYS CD C 29.84 0.1 1 - 516 59 LYS CE C 42.70 0.1 1 - 517 59 LYS N N 118.94 0.1 1 - 518 60 ASP H H 7.92 0.05 1 - 519 60 ASP HA H 4.19 0.05 1 - 520 60 ASP HB2 H 2.53 0.05 2 - 521 60 ASP HB3 H 2.64 0.05 2 - 522 60 ASP C C 178.31 0.1 1 - 523 60 ASP CA C 57.49 0.1 1 - 524 60 ASP CB C 40.99 0.1 1 - 525 60 ASP N N 115.79 0.1 1 - 526 61 GLN H H 7.60 0.05 1 - 527 61 GLN HA H 3.88 0.05 1 - 528 61 GLN HB2 H 2.11 0.05 2 - 529 61 GLN HB3 H 2.50 0.05 2 - 530 61 GLN HG2 H 2.26 0.05 2 - 531 61 GLN HG3 H 2.54 0.05 2 - 532 61 GLN HE21 H 7.71 0.05 2 - 533 61 GLN HE22 H 7.49 0.05 2 - 534 61 GLN C C 178.18 0.1 1 - 535 61 GLN CA C 59.68 0.1 1 - 536 61 GLN CB C 30.62 0.1 1 - 537 61 GLN CG C 36.49 0.1 1 - 538 61 GLN N N 116.62 0.1 1 - 539 61 GLN NE2 N 112.05 0.1 1 - 540 62 ALA H H 7.89 0.05 1 - 541 62 ALA HA H 3.96 0.05 1 - 542 62 ALA HB H 0.94 0.05 1 - 543 62 ALA C C 179.65 0.1 1 - 544 62 ALA CA C 55.00 0.1 1 - 545 62 ALA CB C 18.31 0.1 1 - 546 62 ALA N N 120.57 0.1 1 - 547 63 ASP H H 8.78 0.05 1 - 548 63 ASP HA H 4.15 0.05 1 - 549 63 ASP HB2 H 2.73 0.05 2 - 550 63 ASP HB3 H 2.53 0.05 2 - 551 63 ASP C C 178.46 0.1 1 - 552 63 ASP CA C 56.89 0.1 1 - 553 63 ASP CB C 39.89 0.1 1 - 554 63 ASP N N 117.61 0.1 1 - 555 64 ARG H H 7.39 0.05 1 - 556 64 ARG HA H 4.29 0.05 1 - 557 64 ARG HB2 H 1.66 0.05 2 - 558 64 ARG HB3 H 1.93 0.05 2 - 559 64 ARG HG2 H 1.77 0.05 2 - 560 64 ARG HD2 H 3.14 0.05 2 - 561 64 ARG C C 175.44 0.1 1 - 562 64 ARG CA C 55.49 0.1 1 - 563 64 ARG CB C 30.69 0.1 1 - 564 64 ARG CG C 28.21 0.1 1 - 565 64 ARG CD C 43.45 0.1 1 - 566 64 ARG N N 114.75 0.1 1 - 567 65 CYS H H 7.93 0.05 1 - 568 65 CYS HA H 4.16 0.05 1 - 569 65 CYS HB2 H 3.24 0.05 2 - 570 65 CYS HB3 H 3.43 0.05 2 - 571 65 CYS C C 172.36 0.1 1 - 572 65 CYS CA C 54.24 0.1 1 - 573 65 CYS CB C 35.93 0.1 1 - 574 65 CYS N N 118.64 0.1 1 - 575 66 THR H H 8.21 0.05 1 - 576 66 THR HA H 5.12 0.05 1 - 577 66 THR HB H 3.83 0.05 1 - 578 66 THR HG2 H 1.08 0.05 1 - 579 66 THR C C 173.96 0.1 1 - 580 66 THR CA C 60.75 0.1 1 - 581 66 THR CB C 71.89 0.1 1 - 582 66 THR CG2 C 21.29 0.1 1 - 583 66 THR N N 113.01 0.1 1 - 584 67 ILE H H 8.00 0.05 1 - 585 67 ILE HA H 4.28 0.05 1 - 586 67 ILE HB H 1.39 0.05 1 - 587 67 ILE HG12 H 0.91 0.05 1 - 588 67 ILE HG13 H 1.22 0.05 1 - 589 67 ILE HG2 H 0.34 0.05 1 - 590 67 ILE HD1 H 0.24 0.05 1 - 591 67 ILE C C 175.74 0.1 1 - 592 67 ILE CA C 58.43 0.1 1 - 593 67 ILE CB C 39.47 0.1 1 - 594 67 ILE CG1 C 25.36 0.1 2 - 595 67 ILE CG2 C 17.64 0.1 1 - 596 67 ILE CD1 C 12.87 0.1 1 - 597 67 ILE N N 118.18 0.1 1 - 598 68 LYS H H 7.97 0.05 1 - 599 68 LYS HA H 4.42 0.05 1 - 600 68 LYS HB2 H 1.54 0.05 2 - 601 68 LYS HB3 H 1.94 0.05 2 - 602 68 LYS HG2 H 1.53 0.05 2 - 603 68 LYS HD2 H 1.32 0.05 2 - 604 68 LYS HE2 H 2.90 0.05 2 - 605 68 LYS HE3 H 2.87 0.05 2 - 606 68 LYS C C 177.21 0.1 1 - 607 68 LYS CA C 54.85 0.1 1 - 608 68 LYS CB C 33.89 0.1 1 - 609 68 LYS CE C 41.58 0.1 1 - 610 68 LYS N N 121.80 0.1 1 - 611 69 LYS H H 8.40 0.05 1 - 612 69 LYS HA H 4.02 0.05 1 - 613 69 LYS HB2 H 1.65 0.05 2 - 614 69 LYS HB3 H 1.83 0.05 2 - 615 69 LYS HG2 H 1.39 0.05 2 - 616 69 LYS C C 176.88 0.1 1 - 617 69 LYS CA C 58.34 0.1 1 - 618 69 LYS CB C 32.14 0.1 1 - 619 69 LYS CG C 25.39 0.1 1 - 620 69 LYS CD C 29.50 0.1 1 - 621 69 LYS CE C 41.84 0.1 1 - 622 69 LYS N N 121.06 0.1 1 - 623 70 GLU H H 8.51 0.05 1 - 624 70 GLU HA H 4.17 0.05 1 - 625 70 GLU HB2 H 1.99 0.05 2 - 626 70 GLU HB3 H 2.04 0.05 2 - 627 70 GLU HG2 H 2.19 0.05 2 - 628 70 GLU HG3 H 2.31 0.05 2 - 629 70 GLU C C 176.38 0.1 1 - 630 70 GLU CA C 57.53 0.1 1 - 631 70 GLU CB C 28.16 0.1 1 - 632 70 GLU CG C 36.47 0.1 1 - 633 70 GLU N N 115.65 0.1 1 - 634 71 ASN H H 7.82 0.05 1 - 635 71 ASN HA H 4.80 0.05 1 - 636 71 ASN HB2 H 2.64 0.05 2 - 637 71 ASN HB3 H 2.89 0.05 2 - 638 71 ASN HD21 H 7.53 0.05 2 - 639 71 ASN HD22 H 7.38 0.05 2 - 640 71 ASN C C 174.29 0.1 1 - 641 71 ASN CA C 53.39 0.1 1 - 642 71 ASN CB C 40.27 0.1 1 - 643 71 ASN N N 119.29 0.1 1 - 644 71 ASN ND2 N 110.52 0.1 1 - 645 72 THR H H 8.73 0.05 1 - 646 72 THR HA H 4.05 0.05 1 - 647 72 THR HG2 H 1.17 0.05 1 - 648 72 THR C C 172.05 0.1 1 - 649 72 THR CA C 59.67 0.1 1 - 650 72 THR CB C 70.59 0.1 1 - 651 72 THR CG2 C 20.44 0.1 1 - 652 72 THR N N 117.92 0.1 1 - 653 74 LEU H H 8.54 0.05 1 - 654 74 LEU HA H 3.70 0.05 1 - 655 74 LEU HB2 H 0.51 0.05 2 - 656 74 LEU HB3 H 0.91 0.05 2 - 657 74 LEU HG H 1.30 0.05 1 - 658 74 LEU HD1 H 0.42 0.05 2 - 659 74 LEU C C 176.01 0.1 1 - 660 74 LEU CA C 55.47 0.1 1 - 661 74 LEU CB C 42.45 0.1 1 - 662 74 LEU CG C 25.85 0.1 1 - 663 74 LEU CD1 C 22.95 0.1 1 - 664 74 LEU N N 122.09 0.1 1 - 665 75 LEU H H 6.66 0.05 1 - 666 75 LEU HA H 4.36 0.05 1 - 667 75 LEU HB2 H 0.96 0.05 2 - 668 75 LEU HB3 H 1.54 0.05 2 - 669 75 LEU HG H 1.30 0.05 1 - 670 75 LEU HD1 H 0.72 0.05 2 - 671 75 LEU HD2 H 0.54 0.05 2 - 672 75 LEU C C 174.18 0.1 1 - 673 75 LEU CA C 54.76 0.1 1 - 674 75 LEU CB C 46.71 0.1 1 - 675 75 LEU CG C 27.56 0.1 1 - 676 75 LEU CD1 C 25.92 0.1 1 - 677 75 LEU CD2 C 25.16 0.1 1 - 678 75 LEU N N 111.59 0.1 1 - 679 76 ASN H H 9.18 0.05 1 - 680 76 ASN HA H 4.42 0.05 1 - 681 76 ASN HB2 H 2.91 0.05 2 - 682 76 ASN HB3 H 3.10 0.05 2 - 683 76 ASN HD21 H 7.16 0.05 2 - 684 76 ASN HD22 H 6.33 0.05 2 - 685 76 ASN C C 174.84 0.1 1 - 686 76 ASN CA C 58.93 0.1 1 - 687 76 ASN CB C 41.05 0.1 1 - 688 76 ASN N N 121.62 0.1 1 - 689 76 ASN ND2 N 106.35 0.1 1 - 690 77 CYS H H 9.34 0.05 1 - 691 77 CYS HA H 4.69 0.05 1 - 692 77 CYS HB2 H 2.99 0.05 2 - 693 77 CYS HB3 H 3.44 0.05 2 - 694 77 CYS C C 172.33 0.1 1 - 695 77 CYS CA C 55.70 0.1 1 - 696 77 CYS CB C 38.30 0.1 1 - 697 77 CYS N N 121.56 0.1 1 - 698 78 ALA H H 7.02 0.05 1 - 699 78 ALA HA H 5.08 0.05 1 - 700 78 ALA HB H 1.44 0.05 1 - 701 78 ALA C C 176.11 0.1 1 - 702 78 ALA CA C 50.61 0.1 1 - 703 78 ALA CB C 18.89 0.1 1 - 704 78 ALA N N 124.01 0.1 1 - 705 80 PRO C C 174.95 0.1 1 - 706 80 PRO CA C 63.17 0.1 1 - 707 80 PRO CB C 32.39 0.1 1 - 708 80 PRO CG C 26.71 0.1 1 - 709 81 ASP H H 7.80 0.05 1 - 710 81 ASP HA H 4.62 0.05 1 - 711 81 ASP HB2 H 2.52 0.05 2 - 712 81 ASP HB3 H 2.81 0.05 2 - 713 81 ASP C C 175.81 0.1 1 - 714 81 ASP CA C 52.79 0.1 1 - 715 81 ASP CB C 40.49 0.1 1 - 716 81 ASP N N 108.54 0.1 1 - 717 82 GLN H H 7.82 0.05 1 - 718 82 GLN HA H 4.63 0.05 1 - 719 82 GLN HB2 H 2.00 0.05 2 - 720 82 GLN HB3 H 1.78 0.05 2 - 721 82 GLN HG2 H 2.19 0.05 2 - 722 82 GLN HG3 H 2.30 0.05 2 - 723 82 GLN C C 173.68 0.1 1 - 724 82 GLN CA C 54.47 0.1 1 - 725 82 GLN CB C 32.79 0.1 1 - 726 82 GLN CG C 33.13 0.1 1 - 727 82 GLN N N 117.85 0.1 1 - 728 83 ASP H H 8.68 0.05 1 - 729 83 ASP HA H 4.95 0.05 1 - 730 83 ASP HB2 H 2.33 0.05 2 - 731 83 ASP HB3 H 2.54 0.05 2 - 732 83 ASP C C 176.15 0.1 1 - 733 83 ASP CA C 54.59 0.1 1 - 734 83 ASP CB C 41.25 0.1 1 - 735 83 ASP N N 122.06 0.1 1 - 736 84 ILE H H 8.03 0.05 1 - 737 84 ILE HA H 4.42 0.05 1 - 738 84 ILE HB H 2.03 0.05 1 - 739 84 ILE HG12 H 1.37 0.05 1 - 740 84 ILE HG13 H 1.77 0.05 1 - 741 84 ILE HG2 H 1.01 0.05 1 - 742 84 ILE HD1 H 1.15 0.05 1 - 743 84 ILE C C 173.47 0.1 1 - 744 84 ILE CA C 60.39 0.1 1 - 745 84 ILE CB C 39.61 0.1 1 - 746 84 ILE CG1 C 27.39 0.1 2 - 747 84 ILE CG2 C 17.59 0.1 1 - 748 84 ILE CD1 C 13.65 0.1 1 - 749 84 ILE N N 125.11 0.1 1 - 750 85 LYS H H 8.63 0.05 1 - 751 85 LYS HA H 5.51 0.05 1 - 752 85 LYS HB2 H 1.57 0.05 2 - 753 85 LYS HG2 H 1.12 0.05 2 - 754 85 LYS C C 174.84 0.1 1 - 755 85 LYS CA C 54.22 0.1 1 - 756 85 LYS CB C 37.05 0.1 1 - 757 85 LYS CG C 24.14 0.1 1 - 758 85 LYS CD C 29.61 0.1 1 - 759 85 LYS CE C 41.84 0.1 1 - 760 85 LYS N N 125.27 0.1 1 - 761 86 PHE H H 9.03 0.05 1 - 762 86 PHE HA H 4.56 0.05 1 - 763 86 PHE HB2 H 2.91 0.05 2 - 764 86 PHE HB3 H 2.61 0.05 2 - 765 86 PHE C C 173.16 0.1 1 - 766 86 PHE CA C 57.89 0.1 1 - 767 86 PHE CB C 43.67 0.1 1 - 768 86 PHE N N 124.89 0.1 1 - 769 87 THR H H 7.60 0.05 1 - 770 87 THR HA H 4.91 0.05 1 - 771 87 THR HB H 3.40 0.05 1 - 772 87 THR HG2 H 0.91 0.05 1 - 773 87 THR C C 172.94 0.1 1 - 774 87 THR CA C 61.38 0.1 1 - 775 87 THR CB C 70.05 0.1 1 - 776 87 THR CG2 C 21.64 0.1 1 - 777 87 THR N N 124.24 0.1 1 - 778 88 ILE H H 9.51 0.05 1 - 779 88 ILE HA H 3.72 0.05 1 - 780 88 ILE HB H 1.42 0.05 1 - 781 88 ILE HG12 H 0.84 0.05 1 - 782 88 ILE HG13 H 1.76 0.05 1 - 783 88 ILE HG2 H -0.31 0.05 1 - 784 88 ILE HD1 H 0.72 0.05 1 - 785 88 ILE C C 174.09 0.1 1 - 786 88 ILE CA C 60.89 0.1 1 - 787 88 ILE CB C 39.23 0.1 1 - 788 88 ILE CG1 C 27.69 0.1 2 - 789 88 ILE CG2 C 17.99 0.1 1 - 790 88 ILE CD1 C 14.03 0.1 1 - 791 88 ILE N N 128.17 0.1 1 - 792 89 LYS H H 8.14 0.05 1 - 793 89 LYS HA H 4.54 0.05 1 - 794 89 LYS HB2 H 1.49 0.05 2 - 795 89 LYS C C 176.41 0.1 1 - 796 89 LYS CA C 54.49 0.1 1 - 797 89 LYS CB C 32.99 0.1 1 - 798 89 LYS CG C 25.64 0.1 1 - 799 89 LYS CD C 29.49 0.1 1 - 800 89 LYS CE C 42.06 0.1 1 - 801 89 LYS N N 125.91 0.1 1 - 802 90 PHE H H 8.37 0.05 1 - 803 90 PHE HA H 3.94 0.05 1 - 804 90 PHE HB2 H 2.19 0.05 2 - 805 90 PHE HB3 H 3.04 0.05 2 - 806 90 PHE C C 173.96 0.1 1 - 807 90 PHE CA C 58.34 0.1 1 - 808 90 PHE CB C 36.73 0.1 1 - 809 90 PHE N N 124.49 0.1 1 - 810 91 GLN H H 7.65 0.05 1 - 811 91 GLN HA H 4.87 0.05 1 - 812 91 GLN HB2 H 2.10 0.05 2 - 813 91 GLN HB3 H 2.05 0.05 2 - 814 91 GLN HG2 H 2.34 0.05 2 - 815 91 GLN HE21 H 7.87 0.05 2 - 816 91 GLN HE22 H 6.99 0.05 2 - 817 91 GLN C C 174.68 0.1 1 - 818 91 GLN CA C 53.42 0.1 1 - 819 91 GLN CB C 31.56 0.1 1 - 820 91 GLN CG C 32.83 0.1 1 - 821 91 GLN N N 123.13 0.1 1 - 822 91 GLN NE2 N 110.99 0.1 1 - 823 92 GLU H H 8.93 0.05 1 - 824 92 GLU HA H 4.86 0.05 1 - 825 92 GLU HB2 H 1.92 0.05 2 - 826 92 GLU HG2 H 2.28 0.05 2 - 827 92 GLU C C 175.77 0.1 1 - 828 92 GLU CA C 56.90 0.1 1 - 829 92 GLU CB C 31.55 0.1 1 - 830 92 GLU CG C 37.48 0.1 1 - 831 92 GLU N N 120.99 0.1 1 - 832 93 PHE H H 7.83 0.05 1 - 833 93 PHE HA H 4.71 0.05 1 - 834 93 PHE HB2 H 2.97 0.05 2 - 835 93 PHE HB3 H 3.00 0.05 2 - 836 93 PHE C C 174.62 0.1 1 - 837 93 PHE CA C 56.99 0.1 1 - 838 93 PHE CB C 40.19 0.1 1 - 839 93 PHE N N 115.79 0.1 1 - 840 94 SER H H 8.84 0.05 1 - 841 94 SER HA H 4.70 0.05 1 - 842 94 SER HB2 H 3.64 0.05 2 - 843 94 SER C C 173.01 0.1 1 - 844 94 SER CA C 54.58 0.1 1 - 845 94 SER CB C 64.06 0.1 1 - 846 94 SER N N 119.74 0.1 1 - 847 95 PRO HA H 4.32 0.05 1 - 848 95 PRO HB2 H 2.24 0.05 2 - 849 95 PRO HG2 H 1.93 0.05 2 - 850 95 PRO C C 176.06 0.1 1 - 851 95 PRO CA C 63.61 0.1 1 - 852 95 PRO CB C 32.18 0.1 1 - 853 95 PRO CG C 27.03 0.1 1 - 854 95 PRO CD C 50.74 0.1 1 - 855 96 ASN H H 7.83 0.05 1 - 856 96 ASN HA H 4.61 0.05 1 - 857 96 ASN HB2 H 2.44 0.05 2 - 858 96 ASN HB3 H 2.53 0.05 2 - 859 96 ASN HD21 H 7.54 0.05 2 - 860 96 ASN HD22 H 6.90 0.05 2 - 861 96 ASN C C 175.10 0.1 1 - 862 96 ASN CA C 52.43 0.1 1 - 863 96 ASN CB C 39.46 0.1 1 - 864 96 ASN N N 114.99 0.1 1 - 865 96 ASN ND2 N 113.80 0.1 1 - 866 97 LEU H H 8.08 0.05 1 - 867 97 LEU HA H 4.03 0.05 1 - 868 97 LEU HB2 H 1.25 0.05 2 - 869 97 LEU HB3 H 1.33 0.05 2 - 870 97 LEU HG H 1.27 0.05 1 - 871 97 LEU HD1 H 0.71 0.05 2 - 872 97 LEU HD2 H 0.74 0.05 2 - 873 97 LEU C C 176.82 0.1 1 - 874 97 LEU CA C 56.16 0.1 1 - 875 97 LEU CB C 41.67 0.1 1 - 876 97 LEU CG C 26.44 0.1 1 - 877 97 LEU CD1 C 23.83 0.1 1 - 878 97 LEU CD2 C 24.09 0.1 1 - 879 97 LEU N N 121.57 0.1 1 - 880 98 TRP H H 7.85 0.05 1 - 881 98 TRP HA H 4.67 0.05 1 - 882 98 TRP HB2 H 3.32 0.05 2 - 883 98 TRP C C 176.29 0.1 1 - 884 98 TRP CA C 57.17 0.1 1 - 885 98 TRP CB C 28.56 0.1 1 - 886 98 TRP N N 118.15 0.1 1 - 887 99 GLY H H 7.71 0.05 1 - 888 99 GLY HA2 H 3.92 0.05 2 - 889 99 GLY C C 173.16 0.1 1 - 890 99 GLY CA C 44.83 0.1 1 - 891 99 GLY N N 109.14 0.1 1 - 892 100 LEU H H 8.04 0.05 1 - 893 100 LEU HA H 4.21 0.05 1 - 894 100 LEU HB2 H 1.75 0.05 2 - 895 100 LEU HB3 H 1.19 0.05 2 - 896 100 LEU HG H 1.77 0.05 1 - 897 100 LEU HD1 H 1.05 0.05 2 - 898 100 LEU HD2 H 0.87 0.05 2 - 899 100 LEU C C 174.82 0.1 1 - 900 100 LEU CA C 54.67 0.1 1 - 901 100 LEU CB C 42.69 0.1 1 - 902 100 LEU CG C 27.01 0.1 1 - 903 100 LEU CD1 C 26.18 0.1 1 - 904 100 LEU CD2 C 23.28 0.1 1 - 905 100 LEU N N 120.12 0.1 1 - 906 101 GLU H H 7.74 0.05 1 - 907 101 GLU HA H 4.51 0.05 1 - 908 101 GLU HB2 H 1.79 0.05 2 - 909 101 GLU HG2 H 1.93 0.05 2 - 910 101 GLU HG3 H 2.11 0.05 2 - 911 101 GLU C C 174.82 0.1 1 - 912 101 GLU CA C 54.76 0.1 1 - 913 101 GLU CB C 32.23 0.1 1 - 914 101 GLU CG C 36.29 0.1 1 - 915 101 GLU N N 119.51 0.1 1 - 916 102 PHE H H 8.55 0.05 1 - 917 102 PHE HA H 4.56 0.05 1 - 918 102 PHE HB2 H 2.63 0.05 2 - 919 102 PHE HB3 H 2.35 0.05 2 - 920 102 PHE C C 173.50 0.1 1 - 921 102 PHE CA C 56.99 0.1 1 - 922 102 PHE CB C 42.35 0.1 1 - 923 102 PHE N N 120.07 0.1 1 - 924 103 GLN H H 8.31 0.05 1 - 925 103 GLN HA H 4.72 0.05 1 - 926 103 GLN HB2 H 1.89 0.05 2 - 927 103 GLN HB3 H 2.12 0.05 2 - 928 103 GLN HG2 H 2.47 0.05 2 - 929 103 GLN HG3 H 2.34 0.05 2 - 930 103 GLN HE21 H 7.65 0.05 2 - 931 103 GLN HE22 H 6.94 0.05 2 - 932 103 GLN C C 174.58 0.1 1 - 933 103 GLN CA C 53.39 0.1 1 - 934 103 GLN CB C 31.78 0.1 1 - 935 103 GLN CG C 34.33 0.1 1 - 936 103 GLN N N 117.70 0.1 1 - 937 103 GLN NE2 N 112.86 0.1 1 - 938 104 LYS H H 8.62 0.05 1 - 939 104 LYS HA H 3.75 0.05 1 - 940 104 LYS HB2 H 1.81 0.05 2 - 941 104 LYS HG2 H 1.45 0.05 2 - 942 104 LYS HG3 H 1.57 0.05 2 - 943 104 LYS HD2 H 1.79 0.05 2 - 944 104 LYS HE2 H 3.06 0.05 2 - 945 104 LYS C C 176.58 0.1 1 - 946 104 LYS CA C 57.98 0.1 1 - 947 104 LYS CB C 33.24 0.1 1 - 948 104 LYS CG C 25.99 0.1 1 - 949 104 LYS CD C 29.54 0.1 1 - 950 104 LYS CE C 41.56 0.1 1 - 951 104 LYS N N 118.67 0.1 1 - 952 105 ASN H H 8.54 0.05 1 - 953 105 ASN HA H 4.21 0.05 1 - 954 105 ASN HB2 H 2.98 0.05 2 - 955 105 ASN HB3 H 3.13 0.05 2 - 956 105 ASN HD21 H 7.54 0.05 2 - 957 105 ASN HD22 H 6.86 0.05 2 - 958 105 ASN C C 173.22 0.1 1 - 959 105 ASN CA C 54.95 0.1 1 - 960 105 ASN CB C 36.69 0.1 1 - 961 105 ASN N N 114.23 0.1 1 - 962 105 ASN ND2 N 111.61 0.1 1 - 963 106 LYS H H 7.56 0.05 1 - 964 106 LYS HA H 4.55 0.05 1 - 965 106 LYS HB2 H 1.72 0.05 2 - 966 106 LYS HB3 H 1.95 0.05 2 - 967 106 LYS HG2 H 1.15 0.05 2 - 968 106 LYS HG3 H 1.39 0.05 2 - 969 106 LYS HD2 H 1.61 0.05 2 - 970 106 LYS HE2 H 2.92 0.05 2 - 971 106 LYS C C 173.01 0.1 1 - 972 106 LYS CA C 55.12 0.1 1 - 973 106 LYS CB C 35.48 0.1 1 - 974 106 LYS CG C 25.96 0.1 1 - 975 106 LYS CD C 29.18 0.1 1 - 976 106 LYS CE C 42.59 0.1 1 - 977 106 LYS N N 118.64 0.1 1 - 978 107 ASP H H 7.74 0.05 1 - 979 107 ASP HA H 5.56 0.05 1 - 980 107 ASP HB2 H 2.12 0.05 2 - 981 107 ASP HB3 H 2.50 0.05 2 - 982 107 ASP C C 175.44 0.1 1 - 983 107 ASP CA C 52.19 0.1 1 - 984 107 ASP CB C 42.06 0.1 1 - 985 107 ASP N N 120.76 0.1 1 - 986 108 TYR H H 8.68 0.05 1 - 987 108 TYR HA H 4.85 0.05 1 - 988 108 TYR HB2 H 2.77 0.05 2 - 989 108 TYR HB3 H 3.36 0.05 2 - 990 108 TYR C C 173.72 0.1 1 - 991 108 TYR CA C 56.94 0.1 1 - 992 108 TYR CB C 42.24 0.1 1 - 993 108 TYR N N 119.14 0.1 1 - 994 109 TYR H H 8.18 0.05 1 - 995 109 TYR HA H 4.52 0.05 1 - 996 109 TYR HB2 H 2.52 0.05 2 - 997 109 TYR HB3 H 2.65 0.05 2 - 998 109 TYR C C 175.06 0.1 1 - 999 109 TYR CA C 57.08 0.1 1 - 1000 109 TYR CB C 42.73 0.1 1 - 1001 109 TYR N N 118.44 0.1 1 - 1002 110 ILE H H 9.17 0.05 1 - 1003 110 ILE HA H 5.45 0.05 1 - 1004 110 ILE HB H 1.68 0.05 1 - 1005 110 ILE HG12 H 1.68 0.05 1 - 1006 110 ILE HG13 H 1.00 0.05 1 - 1007 110 ILE HG2 H 0.58 0.05 1 - 1008 110 ILE HD1 H 0.74 0.05 1 - 1009 110 ILE C C 176.29 0.1 1 - 1010 110 ILE CA C 59.29 0.1 1 - 1011 110 ILE CB C 41.41 0.1 1 - 1012 110 ILE CG1 C 28.49 0.1 2 - 1013 110 ILE CG2 C 18.69 0.1 1 - 1014 110 ILE CD1 C 13.79 0.1 1 - 1015 110 ILE N N 121.62 0.1 1 - 1016 111 ILE H H 8.98 0.05 1 - 1017 111 ILE HA H 5.58 0.05 1 - 1018 111 ILE HB H 1.80 0.05 1 - 1019 111 ILE HG2 H 1.12 0.05 1 - 1020 111 ILE HD1 H 0.76 0.05 1 - 1021 111 ILE C C 174.02 0.1 1 - 1022 111 ILE CA C 59.39 0.1 1 - 1023 111 ILE CB C 44.92 0.1 1 - 1024 111 ILE CG2 C 17.14 0.1 1 - 1025 111 ILE CD1 C 14.69 0.1 1 - 1026 111 ILE N N 115.36 0.1 1 - 1027 112 SER H H 6.78 0.05 1 - 1028 112 SER HA H 5.09 0.05 1 - 1029 112 SER HB2 H 3.85 0.05 2 - 1030 112 SER C C 173.72 0.1 1 - 1031 112 SER CA C 58.16 0.1 1 - 1032 112 SER CB C 67.36 0.1 1 - 1033 112 SER N N 108.71 0.1 1 - 1034 113 THR H H 9.94 0.05 1 - 1035 113 THR HA H 4.91 0.05 1 - 1036 113 THR HB H 3.91 0.05 1 - 1037 113 THR HG2 H 0.81 0.05 1 - 1038 113 THR C C 174.87 0.1 1 - 1039 113 THR CA C 61.85 0.1 1 - 1040 113 THR CB C 67.19 0.1 1 - 1041 113 THR CG2 C 21.99 0.1 1 - 1042 113 THR N N 118.97 0.1 1 - 1043 114 SER H H 8.58 0.05 1 - 1044 114 SER HA H 4.07 0.05 1 - 1045 114 SER C C 173.57 0.1 1 - 1046 114 SER CA C 60.03 0.1 1 - 1047 114 SER CB C 63.16 0.1 1 - 1048 114 SER N N 120.40 0.1 1 - 1049 115 ASN H H 7.14 0.05 1 - 1050 115 ASN HA H 5.11 0.05 1 - 1051 115 ASN HB2 H 2.99 0.05 2 - 1052 115 ASN HB3 H 3.39 0.05 2 - 1053 115 ASN HD21 H 7.27 0.05 2 - 1054 115 ASN HD22 H 7.98 0.05 2 - 1055 115 ASN C C 176.11 0.1 1 - 1056 115 ASN CA C 52.49 0.1 1 - 1057 115 ASN CB C 38.57 0.1 1 - 1058 115 ASN N N 117.17 0.1 1 - 1059 115 ASN ND2 N 112.45 0.1 1 - 1060 116 GLY H H 8.88 0.05 1 - 1061 116 GLY HA2 H 3.27 0.05 2 - 1062 116 GLY HA3 H 4.41 0.05 2 - 1063 116 GLY C C 174.73 0.1 1 - 1064 116 GLY CA C 44.89 0.1 1 - 1065 116 GLY N N 111.35 0.1 1 - 1066 117 SER H H 8.13 0.05 1 - 1067 117 SER HA H 5.00 0.05 1 - 1068 117 SER HB2 H 3.98 0.05 2 - 1069 117 SER HB3 H 4.14 0.05 2 - 1070 117 SER C C 176.10 0.1 1 - 1071 117 SER CA C 57.17 0.1 1 - 1072 117 SER CB C 66.02 0.1 1 - 1073 117 SER N N 117.77 0.1 1 - 1074 118 LEU H H 9.21 0.05 1 - 1075 118 LEU HA H 3.14 0.05 1 - 1076 118 LEU HB2 H 0.62 0.05 2 - 1077 118 LEU HB3 H 1.39 0.05 2 - 1078 118 LEU HG H 1.07 0.05 1 - 1079 118 LEU HD1 H 0.69 0.05 2 - 1080 118 LEU HD2 H 0.53 0.05 2 - 1081 118 LEU C C 179.35 0.1 1 - 1082 118 LEU CA C 59.14 0.1 1 - 1083 118 LEU CB C 40.64 0.1 1 - 1084 118 LEU CG C 26.33 0.1 1 - 1085 118 LEU CD1 C 25.27 0.1 1 - 1086 118 LEU CD2 C 22.45 0.1 1 - 1087 118 LEU N N 128.59 0.1 1 - 1088 119 GLU H H 8.99 0.05 1 - 1089 119 GLU HA H 3.96 0.05 1 - 1090 119 GLU HB2 H 2.00 0.05 2 - 1091 119 GLU HG2 H 2.37 0.05 2 - 1092 119 GLU HG3 H 2.27 0.05 2 - 1093 119 GLU C C 177.56 0.1 1 - 1094 119 GLU CA C 58.94 0.1 1 - 1095 119 GLU CB C 28.11 0.1 1 - 1096 119 GLU CG C 36.48 0.1 1 - 1097 119 GLU N N 116.24 0.1 1 - 1098 120 GLY H H 7.60 0.05 1 - 1099 120 GLY HA2 H 4.46 0.05 2 - 1100 120 GLY HA3 H 3.60 0.05 2 - 1101 120 GLY C C 175.32 0.1 1 - 1102 120 GLY CA C 44.12 0.1 1 - 1103 120 GLY N N 107.70 0.1 1 - 1104 121 LEU H H 7.06 0.05 1 - 1105 121 LEU HA H 4.36 0.05 1 - 1106 121 LEU HB2 H 1.66 0.05 2 - 1107 121 LEU HG H 1.48 0.05 1 - 1108 121 LEU HD1 H 0.92 0.05 2 - 1109 121 LEU HD2 H 0.96 0.05 2 - 1110 121 LEU C C 179.39 0.1 1 - 1111 121 LEU CA C 58.39 0.1 1 - 1112 121 LEU CB C 43.95 0.1 1 - 1113 121 LEU CG C 26.50 0.1 1 - 1114 121 LEU CD1 C 24.49 0.1 1 - 1115 121 LEU CD2 C 26.13 0.1 1 - 1116 121 LEU N N 122.83 0.1 1 - 1117 122 ASP H H 8.59 0.05 1 - 1118 122 ASP HA H 4.81 0.05 1 - 1119 122 ASP HB2 H 2.40 0.05 2 - 1120 122 ASP HB3 H 2.98 0.05 2 - 1121 122 ASP C C 174.76 0.1 1 - 1122 122 ASP CA C 54.34 0.1 1 - 1123 122 ASP CB C 40.56 0.1 1 - 1124 122 ASP N N 116.14 0.1 1 - 1125 123 ASN H H 7.30 0.05 1 - 1126 123 ASN HA H 4.40 0.05 1 - 1127 123 ASN HB2 H 2.98 0.05 2 - 1128 123 ASN HB3 H 3.09 0.05 2 - 1129 123 ASN HD21 H 8.54 0.05 2 - 1130 123 ASN HD22 H 7.03 0.05 2 - 1131 123 ASN C C 177.82 0.1 1 - 1132 123 ASN CA C 55.12 0.1 1 - 1133 123 ASN CB C 38.49 0.1 1 - 1134 123 ASN N N 119.88 0.1 1 - 1135 123 ASN ND2 N 113.40 0.1 1 - 1136 124 GLN H H 9.06 0.05 1 - 1137 124 GLN HA H 4.24 0.05 1 - 1138 124 GLN HB2 H 1.94 0.05 2 - 1139 124 GLN HG2 H 2.47 0.05 2 - 1140 124 GLN HG3 H 2.21 0.05 2 - 1141 124 GLN HE21 H 7.37 0.05 2 - 1142 124 GLN HE22 H 6.58 0.05 2 - 1143 124 GLN C C 173.38 0.1 1 - 1144 124 GLN CA C 56.79 0.1 1 - 1145 124 GLN CB C 30.78 0.1 1 - 1146 124 GLN CG C 34.55 0.1 1 - 1147 124 GLN N N 123.75 0.1 1 - 1148 124 GLN NE2 N 111.37 0.1 1 - 1149 125 GLU H H 7.09 0.05 1 - 1150 125 GLU HA H 5.34 0.05 1 - 1151 125 GLU HB2 H 1.98 0.05 2 - 1152 125 GLU HB3 H 2.03 0.05 2 - 1153 125 GLU HG2 H 2.20 0.05 2 - 1154 125 GLU HG3 H 2.26 0.05 2 - 1155 125 GLU C C 175.44 0.1 1 - 1156 125 GLU CA C 54.63 0.1 1 - 1157 125 GLU CB C 32.79 0.1 1 - 1158 125 GLU CG C 35.50 0.1 1 - 1159 125 GLU N N 115.22 0.1 1 - 1160 126 GLY H H 9.59 0.05 1 - 1161 126 GLY HA2 H 3.49 0.05 2 - 1162 126 GLY HA3 H 4.28 0.05 2 - 1163 126 GLY C C 172.60 0.1 1 - 1164 126 GLY CA C 46.62 0.1 1 - 1165 126 GLY N N 114.75 0.1 1 - 1166 127 GLY H H 8.70 0.05 1 - 1167 127 GLY HA2 H 3.90 0.05 2 - 1168 127 GLY C C 176.00 0.1 1 - 1169 127 GLY CA C 45.46 0.1 1 - 1170 127 GLY N N 113.51 0.1 1 - 1171 128 VAL H H 8.39 0.05 1 - 1172 128 VAL HA H 4.41 0.05 1 - 1173 128 VAL HB H 2.18 0.05 1 - 1174 128 VAL HG1 H 1.19 0.05 2 - 1175 128 VAL HG2 H 1.33 0.05 2 - 1176 128 VAL C C 179.02 0.1 1 - 1177 128 VAL CA C 66.31 0.1 1 - 1178 128 VAL CB C 31.49 0.1 1 - 1179 128 VAL CG1 C 22.57 0.1 1 - 1180 128 VAL CG2 C 18.90 0.1 1 - 1181 128 VAL N N 114.19 0.1 1 - 1182 129 CYS H H 8.11 0.05 1 - 1183 129 CYS HA H 4.03 0.05 1 - 1184 129 CYS HB2 H 3.17 0.05 2 - 1185 129 CYS HB3 H 3.52 0.05 2 - 1186 129 CYS C C 173.50 0.1 1 - 1187 129 CYS CA C 60.54 0.1 1 - 1188 129 CYS CB C 35.59 0.1 1 - 1189 129 CYS N N 123.68 0.1 1 - 1190 130 GLN H H 7.27 0.05 1 - 1191 130 GLN HA H 4.20 0.05 1 - 1192 130 GLN HB2 H 2.18 0.05 2 - 1193 130 GLN HG2 H 2.40 0.05 2 - 1194 130 GLN C C 178.23 0.1 1 - 1195 130 GLN CA C 57.26 0.1 1 - 1196 130 GLN CB C 30.71 0.1 1 - 1197 130 GLN CG C 33.89 0.1 1 - 1198 130 GLN N N 118.61 0.1 1 - 1199 131 THR H H 9.15 0.05 1 - 1200 131 THR HA H 4.16 0.05 1 - 1201 131 THR HB H 4.29 0.05 1 - 1202 131 THR HG2 H 1.25 0.05 1 - 1203 131 THR C C 176.74 0.1 1 - 1204 131 THR CA C 64.24 0.1 1 - 1205 131 THR CB C 69.15 0.1 1 - 1206 131 THR CG2 C 21.39 0.1 1 - 1207 131 THR N N 109.90 0.1 1 - 1208 132 ARG H H 7.66 0.05 1 - 1209 132 ARG HA H 4.68 0.05 1 - 1210 132 ARG HB2 H 1.48 0.05 2 - 1211 132 ARG HB3 H 1.93 0.05 2 - 1212 132 ARG HG2 H 1.59 0.05 2 - 1213 132 ARG HD2 H 3.17 0.05 2 - 1214 132 ARG C C 174.17 0.1 1 - 1215 132 ARG CA C 54.07 0.1 1 - 1216 132 ARG CB C 31.91 0.1 1 - 1217 132 ARG CG C 26.68 0.1 1 - 1218 132 ARG CD C 42.74 0.1 1 - 1219 132 ARG N N 118.92 0.1 1 - 1220 133 ALA H H 6.95 0.05 1 - 1221 133 ALA HA H 3.99 0.05 1 - 1222 133 ALA HB H 1.36 0.05 1 - 1223 133 ALA C C 175.36 0.1 1 - 1224 133 ALA CA C 52.91 0.1 1 - 1225 133 ALA CB C 17.01 0.1 1 - 1226 133 ALA N N 119.01 0.1 1 - 1227 134 MET H H 7.15 0.05 1 - 1228 134 MET HA H 3.19 0.05 1 - 1229 134 MET HB2 H 0.82 0.05 2 - 1230 134 MET HB3 H 1.05 0.05 2 - 1231 134 MET HG2 H 0.45 0.05 2 - 1232 134 MET HG3 H 1.23 0.05 2 - 1233 134 MET C C 172.00 0.1 1 - 1234 134 MET CA C 55.89 0.1 1 - 1235 134 MET CB C 29.36 0.1 1 - 1236 134 MET CG C 32.29 0.1 1 - 1237 134 MET N N 116.52 0.1 1 - 1238 135 LYS H H 7.71 0.05 1 - 1239 135 LYS HA H 5.54 0.05 1 - 1240 135 LYS HB2 H 1.82 0.05 2 - 1241 135 LYS HG2 H 1.14 0.05 2 - 1242 135 LYS HG3 H 1.19 0.05 2 - 1243 135 LYS HD2 H 1.61 0.05 2 - 1244 135 LYS HD3 H 1.72 0.05 2 - 1245 135 LYS HE2 H 2.79 0.05 2 - 1246 135 LYS C C 174.62 0.1 1 - 1247 135 LYS CA C 53.69 0.1 1 - 1248 135 LYS CB C 36.71 0.1 1 - 1249 135 LYS CG C 23.84 0.1 1 - 1250 135 LYS CD C 29.99 0.1 1 - 1251 135 LYS CE C 41.20 0.1 1 - 1252 135 LYS N N 120.76 0.1 1 - 1253 136 ILE H H 9.81 0.05 1 - 1254 136 ILE HA H 5.30 0.05 1 - 1255 136 ILE HB H 1.90 0.05 1 - 1256 136 ILE HG12 H 1.23 0.05 1 - 1257 136 ILE HG2 H 0.83 0.05 1 - 1258 136 ILE HD1 H 1.12 0.05 1 - 1259 136 ILE C C 174.58 0.1 1 - 1260 136 ILE CA C 59.57 0.1 1 - 1261 136 ILE CB C 41.10 0.1 1 - 1262 136 ILE CG1 C 27.99 0.1 2 - 1263 136 ILE CG2 C 17.55 0.1 1 - 1264 136 ILE CD1 C 14.85 0.1 1 - 1265 136 ILE N N 121.06 0.1 1 - 1266 137 LEU H H 8.91 0.05 1 - 1267 137 LEU HA H 4.68 0.05 1 - 1268 137 LEU HB2 H 1.75 0.05 2 - 1269 137 LEU HB3 H 1.43 0.05 2 - 1270 137 LEU HG H 0.85 0.05 1 - 1271 137 LEU HD1 H 0.40 0.05 2 - 1272 137 LEU C C 173.92 0.1 1 - 1273 137 LEU CA C 53.24 0.1 1 - 1274 137 LEU CB C 42.95 0.1 1 - 1275 137 LEU CG C 26.14 0.1 1 - 1276 137 LEU CD1 C 22.02 0.1 1 - 1277 137 LEU N N 130.05 0.1 1 - 1278 138 MET H H 9.27 0.05 1 - 1279 138 MET HA H 4.46 0.05 1 - 1280 138 MET HB2 H 1.98 0.05 2 - 1281 138 MET HB3 H 1.35 0.05 2 - 1282 138 MET HG2 H 2.40 0.05 2 - 1283 138 MET C C 173.51 0.1 1 - 1284 138 MET CA C 53.59 0.1 1 - 1285 138 MET CB C 34.09 0.1 1 - 1286 138 MET CG C 32.08 0.1 1 - 1287 138 MET N N 123.70 0.1 1 - 1288 139 LYS H H 8.63 0.05 1 - 1289 139 LYS HA H 4.65 0.05 1 - 1290 139 LYS HB2 H 1.47 0.05 2 - 1291 139 LYS HB3 H 1.28 0.05 2 - 1292 139 LYS C C 175.70 0.1 1 - 1293 139 LYS CA C 55.39 0.1 1 - 1294 139 LYS CB C 27.75 0.1 1 - 1295 139 LYS N N 127.71 0.1 1 - 1296 140 VAL H H 7.73 0.05 1 - 1297 140 VAL HA H 3.94 0.05 1 - 1298 140 VAL HB H 2.71 0.05 1 - 1299 140 VAL HG2 H 0.89 0.05 2 - 1300 140 VAL C C 175.40 0.1 1 - 1301 140 VAL CA C 63.84 0.1 1 - 1302 140 VAL CB C 30.71 0.1 1 - 1303 140 VAL CG2 C 23.66 0.1 1 - 1304 140 VAL N N 121.59 0.1 1 - 1305 141 GLY H H 9.62 0.05 1 - 1306 141 GLY HA2 H 3.70 0.05 2 - 1307 141 GLY HA3 H 4.25 0.05 2 - 1308 141 GLY C C 173.05 0.1 1 - 1309 141 GLY CA C 46.09 0.1 1 - 1310 141 GLY N N 115.01 0.1 1 - 1311 142 GLN H H 7.28 0.05 1 - 1312 142 GLN HA H 4.58 0.05 1 - 1313 142 GLN HB2 H 1.79 0.05 2 - 1314 142 GLN HG2 H 2.33 0.05 2 - 1315 142 GLN C C 173.94 0.1 1 - 1316 142 GLN CA C 55.03 0.1 1 - 1317 142 GLN CB C 31.91 0.1 1 - 1318 142 GLN CG C 34.97 0.1 1 - 1319 142 GLN N N 117.27 0.1 1 - 1320 143 ASP H H 8.51 0.05 1 - 1321 143 ASP HA H 4.51 0.05 1 - 1322 143 ASP HB2 H 2.52 0.05 2 - 1323 143 ASP HB3 H 2.65 0.05 2 - 1324 143 ASP C C 175.73 0.1 1 - 1325 143 ASP CA C 53.33 0.1 1 - 1326 143 ASP CB C 42.69 0.1 1 - 1327 143 ASP N N 119.09 0.1 1 - 1328 144 ALA H H 8.27 0.05 1 - 1329 144 ALA HA H 3.41 0.05 1 - 1330 144 ALA HB H 0.95 0.05 1 - 1331 144 ALA C C 178.38 0.1 1 - 1332 144 ALA CA C 53.02 0.1 1 - 1333 144 ALA CB C 18.24 0.1 1 - 1334 144 ALA N N 126.46 0.1 1 - 1335 145 SER H H 8.30 0.05 1 - 1336 145 SER HA H 4.30 0.05 1 - 1337 145 SER HB2 H 3.82 0.05 2 - 1338 145 SER HB3 H 3.87 0.05 2 - 1339 145 SER C C 175.03 0.1 1 - 1340 145 SER CA C 59.33 0.1 1 - 1341 145 SER CB C 63.43 0.1 1 - 1342 145 SER N N 113.80 0.1 1 - 1343 146 SER H H 8.02 0.05 1 - 1344 146 SER HA H 4.41 0.05 1 - 1345 146 SER HB2 H 3.92 0.05 2 - 1346 146 SER HB3 H 3.86 0.05 2 - 1347 146 SER C C 174.50 0.1 1 - 1348 146 SER CA C 58.60 0.1 1 - 1349 146 SER CB C 63.61 0.1 1 - 1350 146 SER N N 117.00 0.1 1 - 1351 147 ALA H H 8.10 0.05 1 - 1352 147 ALA HA H 4.31 0.05 1 - 1353 147 ALA HB H 1.41 0.05 1 - 1354 147 ALA C C 178.20 0.1 1 - 1355 147 ALA CA C 52.75 0.1 1 - 1356 147 ALA CB C 18.89 0.1 1 - 1357 147 ALA N N 125.37 0.1 1 - 1358 148 GLY H H 8.30 0.05 1 - 1359 148 GLY HA2 H 3.65 0.05 2 - 1360 148 GLY HA3 H 3.97 0.05 2 - 1361 148 GLY C C 174.21 0.1 1 - 1362 148 GLY CA C 45.28 0.1 1 - 1363 148 GLY N N 107.52 0.1 1 - 1364 149 SER H H 8.16 0.05 1 - 1365 149 SER HA H 4.52 0.05 1 - 1366 149 SER HB2 H 3.88 0.05 2 - 1367 149 SER C C 174.73 0.1 1 - 1368 149 SER CA C 58.29 0.1 1 - 1369 149 SER CB C 63.89 0.1 1 - 1370 149 SER N N 115.16 0.1 1 - 1371 150 THR H H 8.24 0.05 1 - 1372 150 THR HA H 4.33 0.05 1 - 1373 150 THR HG2 H 1.19 0.05 1 - 1374 150 THR C C 173.61 0.1 1 - 1375 150 THR CA C 61.91 0.1 1 - 1376 150 THR CB C 69.78 0.1 1 - 1377 150 THR N N 116.01 0.1 1 - 1378 151 ARG H H 7.62 0.05 1 - 1379 151 ARG HA H 4.20 0.05 1 - 1380 151 ARG HB2 H 1.71 0.05 2 - 1381 151 ARG HB3 H 1.85 0.05 2 - 1382 151 ARG HG2 H 1.60 0.05 2 - 1383 151 ARG HD2 H 3.18 0.05 2 - 1384 151 ARG C C 180.85 0.1 1 - 1385 151 ARG CA C 57.53 0.1 1 - 1386 151 ARG CB C 31.14 0.1 1 - 1387 151 ARG CG C 29.49 0.1 1 - 1388 151 ARG CD C 44.18 0.1 1 - 1389 151 ARG N N 127.32 0.1 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr7306.str.corr b/train_model/shifts/bmr7306.str.corr deleted file mode 100644 index fb19bc2..0000000 --- a/train_model/shifts/bmr7306.str.corr +++ /dev/null @@ -1,927 +0,0 @@ -data_7306 - -#Corrected using PDB structure: 1U06A -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 27 K HA 3.26 3.98 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.04 N/A N/A N/A N/A 0.00 -# -#bmr7306.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr7306.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.04 N/A N/A N/A N/A +/-0.08 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.925 N/A N/A N/A N/A 0.708 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.149 N/A N/A N/A N/A 0.276 -# - - - -save_entry_information - _Saveframe_category entry_information - - _Entry_title "R21A Spc-SH3 bound" - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 "van Nuland" Nico A.J. . - 2 Casares Salvador . . - 3 AB Eiso . . - 4 Eshuis Henk . . - 5 Lopez-Mayorga Obdulio . . - 6 Conejero-Lara Francisco . . - - stop_ - - _BMRB_accession_number 7306 - _BMRB_flat_file_name bmr7306.str - _Entry_type new - _Submission_date 2006-09-28 - _Accession_date 2006-09-28 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - _Details -; -The R21A mutant of the alpha-spectrin SH3 domain (R21A Spc-SH3) in its P41-bound form -; - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - "1H chemical shifts" 471 - - stop_ - - loop_ - _Related_BMRB_accession_number - _Relationship - - 7305 "R21A Spc-SH3 free" - - stop_ - -save_ - - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_title -; -The high-resolution NMR structure of the R21A Spc-SH3:P41 complex: Understanding -the determinants of binding affinity by comparison with Abl-SH3 -; - _Citation_status published - _Citation_type journal - _PubMed_ID 17407569 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Casares Salvador . . - 2 AB Eiso . . - 3 Eshuis Henk . . - 4 Lopez-Mayorga Obdulio . . - 5 "van Nuland" Nico A.J. . - 6 Conejero-Lara Francisco . . - - stop_ - - _Journal_abbreviation "BMC Struct. Biol." - _Journal_volume 7 - _Journal_issue 22 - _Page_first ? - _Page_last ? - _Year 2007 - - loop_ - _Keyword - - SH3 - "protein structure" - NMR - - stop_ - -save_ - - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name "R21A Spc-SH3 monomer" - _Abbreviation_common "R21A Spc-SH3 monomer" - - loop_ - _Mol_system_component_name - _Mol_label - - "R21A Spc-SH3 monomer" $bound_R21A_Spc-SH3_domain - polyproline_ligand $polyproline_ligand - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state "not present" - - loop_ - _Biological_function - - "signalling protein" - - stop_ - -save_ - - -save_bound_R21A_Spc-SH3_domain - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common "R21A Spc-SH3 bound" - _Name_variant "alpha spectrin" - _Abbreviation_common "alpha spectrin" - _Mol_thiol_state "not present" - - loop_ - _Biological_function - - "signalling protein" - - stop_ - - _Residue_count 62 - _Mol_residue_sequence -; -MDETGKELVLALYDYQEKSP -AEVTMKKGDILTLLNSTNKD -WWKVEVNDRQGFVPAAYVKK -LD -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 ASP 3 GLU 4 THR 5 GLY - 6 LYS 7 GLU 8 LEU 9 VAL 10 LEU - 11 ALA 12 LEU 13 TYR 14 ASP 15 TYR - 16 GLN 17 GLU 18 LYS 19 SER 20 PRO - 21 ALA 22 GLU 23 VAL 24 THR 25 MET - 26 LYS 27 LYS 28 GLY 29 ASP 30 ILE - 31 LEU 32 THR 33 LEU 34 LEU 35 ASN - 36 SER 37 THR 38 ASN 39 LYS 40 ASP - 41 TRP 42 TRP 43 LYS 44 VAL 45 GLU - 46 VAL 47 ASN 48 ASP 49 ARG 50 GLN - 51 GLY 52 PHE 53 VAL 54 PRO 55 ALA - 56 ALA 57 TYR 58 VAL 59 LYS 60 LYS - 61 LEU 62 ASP - - stop_ - -save_ - - -save_polyproline_ligand - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common p41-SH3 - _Name_variant "alpha spectrin" - _Abbreviation_common "alpha spectrin" - _Mol_thiol_state "not present" - _Residue_count 10 - _Mol_residue_sequence -; -XPSYSPPPPP -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 ALA_AC 2 PRO 3 SER 4 TYR 5 SER - 6 PRO 7 PRO 8 PRO 9 PRO 10 PRO - - stop_ - -save_ - - -save_ALA_AC - _Saveframe_category polymer_residue - - _Mol_type complete - _Name_common "N-ACETYL ALANINE" - _Abbreviation_common "N-ACETYL ALANINE" - _BMRB_code ALA_AC - _PDB_code ? - _Standard_residue_derivative ALA - _Mol_empirical_formula "C5 H8 N1 O2" - _Mol_paramagnetic no - _Details . - - loop_ - _Atom_name - _PDB_atom_name - _Atom_type - _Atom_chirality - _Atom_charge - _Atom_oxidation_number - _Atom_unpaired_electrons - - N N N ? 0 ? ? - CA CA C ? 0 ? ? - CB CB C ? 0 ? ? - C C C ? 0 ? ? - C1 ? C ? 0 ? ? - C2 ? C ? 0 ? ? - O1 ? O ? 0 ? ? - O O O ? 0 ? ? - H H H ? 0 ? ? - HA HA H ? 0 ? ? - HB1 1HB H ? 0 ? ? - HB2 2HB H ? 0 ? ? - HB3 3HB H ? 0 ? ? - H21 ? H ? 0 ? ? - H22 ? H ? 0 ? ? - H23 ? H ? 0 ? ? - N N N ? 0 ? ? - CA CA C ? 0 ? ? - CB CB C ? 0 ? ? - C C C ? 0 ? ? - C1 ? C ? 0 ? ? - C2 ? C ? 0 ? ? - O1 ? O ? 0 ? ? - O O O ? 0 ? ? - H H H ? 0 ? ? - HA HA H ? 0 ? ? - HB1 1HB H ? 0 ? ? - HB2 2HB H ? 0 ? ? - HB3 3HB H ? 0 ? ? - H21 ? H ? 0 ? ? - H22 ? H ? 0 ? ? - H23 ? H ? 0 ? ? - - stop_ - - loop_ - _Bond_order - _Bond_atom_one_atom_name - _Bond_atom_two_atom_name - - SING N CA - SING N C1 - SING N H - SING CA CB - SING CA C - SING CA HA - SING CB HB1 - SING CB HB2 - SING CB HB3 - DOUB C O - DOUB C1 O1 - SING C1 C2 - SING C2 H21 - SING C2 H22 - SING C2 H23 - - stop_ - -save_ - - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $free_R21A_Spc-SH3_domain Chicken 9031 Eukaryota Metazoa Gallus gallus - - stop_ - -save_ - - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $bound_R21A_Spc-SH3_domain "recombinant technology" ? ? ? ? ? - - stop_ - -save_ - - -save_sample_2 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $bound_R21A_Spc-SH3_domain 2 mM ? - $polyproline_ligand 5.2 mM ? - H2O 90 % ? - D2O 10 % ? - d5-glycine 20 mM ? - - stop_ - -save_ - - -save_software_1 - _Saveframe_category software - - _Name NMRVIEW - _Version 5 - _Details "Processing using NMRPIPE, analysis using NMRVIEW" - -save_ - - -save_750MHz_spectrometer - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DRX - _Field_strength 750MHz - _Details "Bruker DRX 750 MHz spectrometer, TXI-XYZ probe" - -save_ - - -save_NMR_experiment_list - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -2D TOCSY -2D NOESY -; - -save_ - - -save_2D_TOCSY - _Saveframe_category NMR_applied_experiment - - _Experiment_name "2D TOCSY" - _Sample_label $sample_2 - _Details -; -2 mM R21A SH3-SH3 sample in 0.500 ml 90% H2O/10% D2O, 20 mM d5-glycine at pH 3.5, 300 K -; - -save_ - - -save_conditions_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 3.5 0.05 pH - temperature 300 0.1 K - - stop_ - -save_ - - -save_chemical_shift_referencing - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - DSS H 1 "methyl protons" ppm 0.0 internal direct ? ? ? 1.0 - - stop_ - -save_ - - -save_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Experiment_label - - $2D_NOESY - - stop_ - - loop_ - _Sample_label - - $sample_2 - - stop_ - - _Sample_conditions_label $conditions_1 - _Chem_shift_reference_set_label $chemical_shift_referencing - _Mol_system_component_name "R21A Spc-SH3 monomer" - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 MET HA H 4.13 0.005 1 - 2 1 MET HB2 H 2.17 0.005 1 - 3 1 MET HB3 H 2.17 0.005 1 - 4 1 MET HG2 H 2.57 0.005 2 - 5 1 MET HG3 H 2.62 0.005 2 - 6 2 ASP H H 8.89 0.005 1 - 7 2 ASP HA H 4.74 0.005 1 - 8 2 ASP HB2 H 2.88 0.005 2 - 9 2 ASP HB3 H 2.79 0.005 2 - 10 3 GLU H H 8.62 0.005 1 - 11 3 GLU HA H 4.46 0.005 1 - 12 3 GLU HB2 H 2.18 0.005 2 - 13 3 GLU HB3 H 1.96 0.005 2 - 14 3 GLU HG2 H 2.46 0.005 2 - 15 3 GLU HG3 H 2.46 0.005 2 - 16 4 THR H H 8.23 0.005 1 - 17 4 THR HA H 4.29 0.005 1 - 18 4 THR HB H 4.22 0.005 1 - 19 4 THR HG2 H 1.21 0.005 1 - 20 5 GLY H H 8.43 0.005 1 - 21 5 GLY HA2 H 3.96 0.005 1 - 22 5 GLY HA3 H 3.96 0.005 1 - 23 6 LYS H H 8.03 0.005 1 - 24 6 LYS HA H 4.38 0.005 1 - 25 6 LYS HB2 H 1.80 0.005 2 - 26 6 LYS HB3 H 1.69 0.005 2 - 27 6 LYS HG2 H 1.40 0.005 2 - 28 6 LYS HG3 H 1.33 0.005 2 - 29 6 LYS HD2 H 1.69 0.005 1 - 30 6 LYS HD3 H 1.69 0.005 1 - 31 6 LYS HE2 H 2.98 0.005 1 - 32 6 LYS HE3 H 2.98 0.005 1 - 33 7 GLU H H 8.67 0.005 1 - 34 7 GLU HA H 4.52 0.005 1 - 35 7 GLU HB2 H 2.06 0.005 2 - 36 7 GLU HB3 H 2.02 0.005 2 - 37 7 GLU HG2 H 2.38 0.005 2 - 38 7 GLU HG3 H 2.49 0.005 2 - 39 8 LEU H H 8.35 0.005 1 - 40 8 LEU HA H 5.41 0.005 1 - 41 8 LEU HB2 H 1.34 0.005 1 - 42 8 LEU HB3 H 1.34 0.005 1 - 43 8 LEU HG H 1.67 0.005 1 - 44 8 LEU HD1 H 0.84 0.005 4 - 45 8 LEU HD2 H 0.78 0.005 4 - 46 9 VAL H H 9.18 0.005 1 - 47 9 VAL HA H 5.22 0.005 1 - 48 9 VAL HB H 2.02 0.005 1 - 49 9 VAL HG1 H 1.05 0.005 4 - 50 9 VAL HG2 H 0.82 0.005 4 - 51 10 LEU H H 9.01 0.005 1 - 52 10 LEU HA H 5.11 0.005 1 - 53 10 LEU HB2 H 1.72 0.005 2 - 54 10 LEU HB3 H 1.40 0.005 2 - 55 10 LEU HG H 1.24 0.005 1 - 56 10 LEU HD1 H 0.85 0.005 4 - 57 10 LEU HD2 H 0.82 0.005 4 - 58 11 ALA H H 9.09 0.005 1 - 59 11 ALA HA H 4.59 0.005 1 - 60 11 ALA HB H 1.67 0.005 1 - 61 12 LEU H H 9.24 0.005 1 - 62 12 LEU HA H 3.83 0.005 1 - 63 12 LEU HB2 H 1.06 0.005 2 - 64 12 LEU HB3 H 0.45 0.005 2 - 65 12 LEU HG H 1.32 0.005 1 - 66 12 LEU HD1 H 0.61 0.005 4 - 67 12 LEU HD2 H 0.45 0.005 2 - 68 13 TYR H H 7.10 0.005 1 - 69 13 TYR HA H 4.75 0.005 1 - 70 13 TYR HB2 H 3.19 0.005 2 - 71 13 TYR HB3 H 2.33 0.005 2 - 72 13 TYR HD1 H 6.68 0.005 1 - 73 13 TYR HD2 H 6.68 0.005 1 - 74 13 TYR HE1 H 6.60 0.005 1 - 75 13 TYR HE2 H 6.60 0.005 1 - 76 14 ASP H H 8.50 0.005 1 - 77 14 ASP HA H 4.65 0.005 1 - 78 14 ASP HB2 H 2.98 0.005 2 - 79 14 ASP HB3 H 2.74 0.005 2 - 80 15 TYR H H 8.62 0.005 1 - 81 15 TYR HA H 4.72 0.005 1 - 82 15 TYR HB2 H 3.10 0.005 2 - 83 15 TYR HB3 H 2.83 0.005 2 - 84 15 TYR HD1 H 7.24 0.005 1 - 85 15 TYR HD2 H 7.24 0.005 1 - 86 15 TYR HE1 H 6.89 0.005 1 - 87 15 TYR HE2 H 6.89 0.005 1 - 88 16 GLN H H 7.54 0.005 1 - 89 16 GLN HA H 4.57 0.005 1 - 90 16 GLN HB2 H 1.76 0.005 2 - 91 16 GLN HB3 H 1.81 0.005 2 - 92 16 GLN HG2 H 2.29 0.005 2 - 93 16 GLN HG3 H 2.24 0.005 2 - 94 16 GLN HE21 H 7.51 0.005 2 - 95 16 GLN HE22 H 6.84 0.005 2 - 96 17 GLU H H 8.09 0.005 1 - 97 17 GLU HA H 4.16 0.005 1 - 98 17 GLU HB2 H 2.25 0.005 2 - 99 17 GLU HB3 H 1.79 0.005 2 - 100 17 GLU HG2 H 2.36 0.005 1 - 101 17 GLU HG3 H 2.36 0.005 1 - 102 18 LYS H H 8.61 0.005 1 - 103 18 LYS HA H 4.43 0.005 1 - 104 18 LYS HB2 H 2.05 0.005 1 - 105 18 LYS HB3 H 2.05 0.005 1 - 106 18 LYS HG2 H 1.63 0.005 2 - 107 18 LYS HG3 H 1.50 0.005 2 - 108 18 LYS HD2 H 1.69 0.005 1 - 109 18 LYS HD3 H 1.69 0.005 1 - 110 18 LYS HE2 H 3.00 0.005 2 - 111 18 LYS HE3 H 3.01 0.005 2 - 112 19 SER H H 7.76 0.005 1 - 113 19 SER HA H 4.89 0.005 1 - 114 19 SER HB2 H 4.19 0.005 2 - 115 19 SER HB3 H 3.90 0.005 2 - 116 20 PRO HA H 4.53 0.005 1 - 117 20 PRO HB2 H 2.00 0.005 2 - 118 20 PRO HB3 H 2.48 0.005 2 - 119 20 PRO HG2 H 2.12 0.005 2 - 120 20 PRO HG3 H 2.48 0.005 2 - 121 20 PRO HD2 H 3.91 0.005 2 - 122 20 PRO HD3 H 3.80 0.005 2 - 123 21 ALA H H 7.57 0.005 1 - 124 21 ALA HA H 4.54 0.005 1 - 125 21 ALA HB H 1.41 0.005 1 - 126 22 GLU H H 7.89 0.005 1 - 127 22 GLU HA H 5.48 0.005 1 - 128 22 GLU HB2 H 2.28 0.005 2 - 129 22 GLU HB3 H 2.28 0.005 2 - 130 22 GLU HG2 H 2.75 0.005 2 - 131 22 GLU HG3 H 2.35 0.005 2 - 132 23 VAL H H 7.48 0.005 1 - 133 23 VAL HA H 4.58 0.005 1 - 134 23 VAL HB H 1.74 0.005 1 - 135 23 VAL HG1 H 0.69 0.005 4 - 136 23 VAL HG2 H 0.61 0.005 4 - 137 24 THR H H 7.57 0.005 1 - 138 24 THR HA H 5.04 0.005 1 - 139 24 THR HB H 4.00 0.005 1 - 140 24 THR HG2 H 1.35 0.005 1 - 141 25 MET H H 9.54 0.005 1 - 142 25 MET HA H 4.90 0.005 1 - 143 25 MET HB2 H 2.15 0.005 2 - 144 25 MET HB3 H 1.93 0.005 2 - 145 25 MET HG2 H 2.76 0.005 2 - 146 25 MET HG3 H 2.57 0.005 2 - 147 25 MET HE H 2.16 0.005 1 - 148 26 LYS H H 8.24 0.005 1 - 149 26 LYS HA H 4.91 0.005 1 - 150 26 LYS HB2 H 1.75 0.005 1 - 151 26 LYS HB3 H 1.75 0.005 1 - 152 26 LYS HG2 H 1.44 0.005 1 - 153 26 LYS HG3 H 1.44 0.005 1 - 154 26 LYS HD2 H 1.66 0.005 1 - 155 26 LYS HD3 H 1.66 0.005 1 - 156 27 LYS H H 8.87 0.005 1 - 157 27 LYS HA H 3.31 0.005 1 - 158 27 LYS HB2 H 1.54 0.005 1 - 159 27 LYS HB3 H 1.54 0.005 1 - 160 27 LYS HG2 H 1.14 0.005 1 - 161 27 LYS HG3 H 1.14 0.005 1 - 162 27 LYS HD2 H 1.63 0.005 1 - 163 27 LYS HD3 H 1.63 0.005 1 - 164 27 LYS HE2 H 2.97 0.005 2 - 165 27 LYS HE3 H 2.97 0.005 2 - 166 27 LYS HZ H 7.48 0.005 1 - 167 28 GLY H H 8.89 0.005 1 - 168 28 GLY HA2 H 4.48 0.005 2 - 169 28 GLY HA3 H 3.53 0.005 2 - 170 29 ASP H H 8.43 0.005 1 - 171 29 ASP HA H 4.58 0.005 1 - 172 29 ASP HB2 H 2.90 0.005 2 - 173 29 ASP HB3 H 2.63 0.005 2 - 174 30 ILE H H 8.22 0.005 1 - 175 30 ILE HA H 4.98 0.005 1 - 176 30 ILE HB H 1.81 0.005 1 - 177 30 ILE HG12 H 1.14 0.005 1 - 178 30 ILE HG13 H 1.14 0.005 9 - 179 30 ILE HG2 H 0.90 0.005 4 - 180 30 ILE HD1 H 0.90 0.005 1 - 181 31 LEU H H 9.35 0.005 1 - 182 31 LEU HA H 5.01 0.005 1 - 183 31 LEU HB2 H 1.63 0.005 2 - 184 31 LEU HB3 H 1.47 0.005 2 - 185 31 LEU HG H 1.58 0.005 1 - 186 31 LEU HD1 H 0.90 0.005 4 - 187 31 LEU HD2 H 0.90 0.005 2 - 188 32 THR H H 8.41 0.005 1 - 189 32 THR HA H 4.61 0.005 1 - 190 32 THR HB H 4.05 0.005 1 - 191 32 THR HG2 H 1.14 0.005 1 - 192 33 LEU H H 9.02 0.005 1 - 193 33 LEU HA H 4.39 0.005 1 - 194 33 LEU HB2 H 1.82 0.005 1 - 195 33 LEU HB3 H 1.82 0.005 1 - 196 33 LEU HG H 1.14 0.005 1 - 197 33 LEU HD1 H 0.39 0.005 2 - 198 33 LEU HD2 H 0.70 0.005 2 - 199 34 LEU H H 9.07 0.005 1 - 200 34 LEU HA H 4.52 0.005 1 - 201 34 LEU HB2 H 1.42 0.005 2 - 202 34 LEU HB3 H 1.14 0.005 2 - 203 34 LEU HG H 1.42 0.005 1 - 204 34 LEU HD1 H 0.69 0.005 2 - 205 34 LEU HD2 H 0.73 0.005 2 - 206 35 ASN H H 7.57 0.005 1 - 207 35 ASN HA H 4.72 0.005 1 - 208 35 ASN HB2 H 2.81 0.005 2 - 209 35 ASN HB3 H 2.62 0.005 2 - 210 35 ASN HD21 H 7.94 0.005 2 - 211 35 ASN HD22 H 7.21 0.005 2 - 212 36 SER H H 9.17 0.005 1 - 213 36 SER HA H 3.98 0.005 1 - 214 36 SER HB2 H 2.90 0.005 2 - 215 36 SER HB3 H 2.04 0.005 2 - 216 37 THR H H 8.21 0.005 1 - 217 37 THR HA H 4.00 0.005 1 - 218 37 THR HB H 4.30 0.005 1 - 219 37 THR HG2 H 1.34 0.005 1 - 220 38 ASN H H 8.72 0.005 1 - 221 38 ASN HA H 4.83 0.005 1 - 222 38 ASN HB2 H 3.90 0.005 2 - 223 38 ASN HB3 H 2.81 0.005 2 - 224 38 ASN HD21 H 7.97 0.005 2 - 225 38 ASN HD22 H 7.53 0.005 2 - 226 39 LYS H H 8.52 0.005 1 - 227 39 LYS HA H 4.26 0.005 1 - 228 39 LYS HB2 H 1.83 0.005 2 - 229 39 LYS HB3 H 1.80 0.005 2 - 230 39 LYS HG2 H 1.46 0.005 2 - 231 39 LYS HG3 H 1.46 0.005 2 - 232 39 LYS HD2 H 1.71 0.005 1 - 233 39 LYS HD3 H 1.71 0.005 1 - 234 39 LYS HE2 H 3.04 0.005 1 - 235 39 LYS HE3 H 3.04 0.005 1 - 236 39 LYS HZ H 7.56 0.005 1 - 237 40 ASP H H 8.46 0.005 1 - 238 40 ASP HA H 4.55 0.005 1 - 239 40 ASP HB2 H 2.89 0.005 2 - 240 40 ASP HB3 H 1.98 0.005 2 - 241 41 TRP H H 8.31 0.005 1 - 242 41 TRP HA H 5.21 0.005 1 - 243 41 TRP HB2 H 3.02 0.005 2 - 244 41 TRP HB3 H 2.76 0.005 2 - 245 41 TRP HD1 H 7.04 0.005 1 - 246 41 TRP HE1 H 9.86 0.005 2 - 247 41 TRP HE3 H 6.94 0.005 3 - 248 41 TRP HZ2 H 6.39 0.005 3 - 249 41 TRP HZ3 H 6.57 0.005 3 - 250 41 TRP HH2 H 7.26 0.005 1 - 251 42 TRP H H 9.57 0.005 1 - 252 42 TRP HA H 5.57 0.005 1 - 253 42 TRP HB2 H 2.99 0.005 2 - 254 42 TRP HB3 H 2.81 0.005 2 - 255 42 TRP HD1 H 7.67 0.005 1 - 256 42 TRP HE1 H 9.31 0.005 2 - 257 42 TRP HE3 H 7.12 0.005 3 - 258 42 TRP HZ2 H 7.56 0.005 3 - 259 42 TRP HZ3 H 6.73 0.005 3 - 260 42 TRP HH2 H 7.22 0.005 1 - 261 43 LYS H H 8.87 0.005 1 - 262 43 LYS HA H 4.24 0.005 1 - 263 43 LYS HB2 H 1.47 0.005 2 - 264 43 LYS HB3 H 0.99 0.005 2 - 265 43 LYS HG2 H 0.97 0.005 2 - 266 43 LYS HG3 H 0.14 0.005 2 - 267 43 LYS HD2 H 1.31 0.005 1 - 268 43 LYS HD3 H 1.31 0.005 1 - 269 43 LYS HE2 H 2.62 0.005 2 - 270 43 LYS HE3 H 2.53 0.005 2 - 271 43 LYS HZ H 7.66 0.005 1 - 272 44 VAL H H 9.37 0.005 1 - 273 44 VAL HA H 5.38 0.005 1 - 274 44 VAL HB H 2.11 0.005 1 - 275 44 VAL HG1 H 0.82 0.005 2 - 276 44 VAL HG2 H 0.78 0.005 2 - 277 45 GLU H H 8.61 0.005 1 - 278 45 GLU HA H 5.41 0.005 1 - 279 45 GLU HB2 H 1.96 0.005 2 - 280 45 GLU HB3 H 1.86 0.005 2 - 281 45 GLU HG2 H 2.34 0.005 2 - 282 45 GLU HG3 H 2.23 0.005 2 - 283 46 VAL H H 8.92 0.005 1 - 284 46 VAL HA H 4.50 0.005 1 - 285 46 VAL HB H 2.12 0.005 1 - 286 46 VAL HG1 H 1.03 0.005 4 - 287 46 VAL HG2 H 0.96 0.005 4 - 288 47 ASN H H 9.46 0.005 1 - 289 47 ASN HA H 4.33 0.005 1 - 290 47 ASN HB2 H 3.06 0.005 2 - 291 47 ASN HB3 H 2.87 0.005 2 - 292 47 ASN HD21 H 7.64 0.005 2 - 293 47 ASN HD22 H 7.01 0.005 2 - 294 48 ASP H H 8.72 0.005 1 - 295 48 ASP HA H 4.51 0.005 1 - 296 48 ASP HB2 H 3.11 0.005 2 - 297 48 ASP HB3 H 3.00 0.005 2 - 298 49 ARG H H 8.19 0.005 1 - 299 49 ARG HA H 4.69 0.005 1 - 300 49 ARG HB2 H 1.90 0.005 1 - 301 49 ARG HB3 H 1.90 0.005 1 - 302 49 ARG HG2 H 1.74 0.005 2 - 303 49 ARG HG3 H 1.67 0.005 2 - 304 49 ARG HD2 H 3.31 0.005 1 - 305 49 ARG HD3 H 3.31 0.005 1 - 306 49 ARG HE H 7.22 0.005 1 - 307 50 GLN H H 8.55 0.005 1 - 308 50 GLN HA H 5.53 0.005 1 - 309 50 GLN HB2 H 1.87 0.005 2 - 310 50 GLN HB3 H 1.71 0.005 2 - 311 50 GLN HG2 H 2.24 0.005 2 - 312 50 GLN HG3 H 2.10 0.005 2 - 313 50 GLN HE21 H 7.19 0.005 2 - 314 50 GLN HE22 H 6.70 0.005 2 - 315 51 GLY H H 8.61 0.005 1 - 316 51 GLY HA2 H 3.91 0.005 2 - 317 51 GLY HA3 H 3.96 0.005 2 - 318 52 PHE H H 9.38 0.005 1 - 319 52 PHE HA H 5.55 0.005 1 - 320 52 PHE HB2 H 3.00 0.005 2 - 321 52 PHE HB3 H 2.44 0.005 2 - 322 52 PHE HD1 H 7.22 0.005 1 - 323 52 PHE HD2 H 7.22 0.005 1 - 324 52 PHE HE1 H 7.39 0.005 1 - 325 52 PHE HE2 H 7.39 0.005 1 - 326 52 PHE HZ H 7.35 0.005 1 - 327 53 VAL H H 9.07 0.005 1 - 328 53 VAL HA H 4.79 0.005 1 - 329 53 VAL HB H 1.80 0.005 1 - 330 53 VAL HG1 H 1.15 0.005 2 - 331 53 VAL HG2 H 0.69 0.005 2 - 332 54 PRO HA H 3.88 0.005 1 - 333 54 PRO HB2 H 1.19 0.005 2 - 334 54 PRO HB3 H 1.34 0.005 2 - 335 54 PRO HG2 H 0.29 0.005 2 - 336 54 PRO HG3 H 0.60 0.005 2 - 337 54 PRO HD2 H 2.08 0.005 2 - 338 54 PRO HD3 H 2.23 0.005 2 - 339 55 ALA H H 7.74 0.005 1 - 340 55 ALA HA H 2.73 0.005 1 - 341 55 ALA HB H -0.04 0.005 1 - 342 56 ALA H H 8.21 0.005 1 - 343 56 ALA HA H 4.12 0.005 1 - 344 56 ALA HB H 1.35 0.005 1 - 345 57 TYR H H 7.92 0.005 1 - 346 57 TYR HA H 4.76 0.005 1 - 347 57 TYR HB2 H 3.35 0.005 2 - 348 57 TYR HB3 H 3.18 0.005 2 - 349 57 TYR HD1 H 6.99 0.005 1 - 350 57 TYR HD2 H 6.99 0.005 1 - 351 57 TYR HE1 H 6.90 0.005 1 - 352 57 TYR HE2 H 6.90 0.005 1 - 353 58 VAL H H 7.48 0.005 1 - 354 58 VAL HA H 5.55 0.005 1 - 355 58 VAL HB H 1.93 0.005 1 - 356 58 VAL HG1 H 0.82 0.005 4 - 357 58 VAL HG2 H 0.78 0.005 2 - 358 59 LYS H H 8.66 0.005 1 - 359 59 LYS HA H 4.85 0.005 1 - 360 59 LYS HB2 H 1.76 0.005 1 - 361 59 LYS HB3 H 1.76 0.005 1 - 362 59 LYS HG2 H 1.46 0.005 2 - 363 59 LYS HG3 H 1.38 0.005 2 - 364 59 LYS HD2 H 1.72 0.005 1 - 365 59 LYS HD3 H 1.72 0.005 1 - 366 59 LYS HE2 H 2.96 0.005 1 - 367 59 LYS HE3 H 2.96 0.005 1 - 368 59 LYS HZ H 7.59 0.005 1 - 369 60 LYS H H 9.25 0.005 1 - 370 60 LYS HA H 4.48 0.005 1 - 371 60 LYS HB2 H 2.06 0.005 2 - 372 60 LYS HB3 H 1.85 0.005 2 - 373 60 LYS HG2 H 1.39 0.005 1 - 374 60 LYS HG3 H 1.39 0.005 1 - 375 60 LYS HD2 H 1.75 0.005 2 - 376 60 LYS HD3 H 1.68 0.005 2 - 377 60 LYS HE2 H 2.85 0.005 2 - 378 60 LYS HE3 H 2.73 0.005 2 - 379 61 LEU H H 8.51 0.005 1 - 380 61 LEU HA H 4.46 0.005 1 - 381 61 LEU HB2 H 1.56 0.005 1 - 382 61 LEU HB3 H 1.56 0.005 1 - 383 61 LEU HG H 1.64 0.005 1 - 384 61 LEU HD1 H 0.88 0.005 4 - 385 61 LEU HD2 H 0.88 0.005 4 - 386 62 ASP H H 8.08 0.005 1 - 387 62 ASP HA H 4.53 0.005 1 - 388 62 ASP HB2 H 2.98 0.005 1 - 389 62 ASP HB3 H 2.98 0.005 1 - - stop_ - - loop_ - _Atom_shift_assign_ID_ambiguity - - 44,45 - 49,50 - 56,57 - 66 - 135,136 - 179 - 186 - 286,287 - 356 - 384,385 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr7330.str.corr b/train_model/shifts/bmr7330.str.corr deleted file mode 100644 index 9702e86..0000000 --- a/train_model/shifts/bmr7330.str.corr +++ /dev/null @@ -1,870 +0,0 @@ -data_7330 - -#Corrected using PDB structure: 1OMYA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 16 C HA 4.22 5.00 -# 38 Y HA 3.94 3.11 -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -# 6 I H 6.49 8.56 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#0.01 N/A N/A N/A N/A 0.05 -# -#bmr7330.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr7330.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 N/A N/A N/A N/A +/-0.09 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.837 N/A N/A N/A N/A 0.554 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.138 N/A N/A N/A N/A 0.328 -# - - - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Solution Structure of BmKalphaIT01, an alpha-insect toxin from the Venom of the Chinese Scorpion Buthus martensi Karsch -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Tong X. T. . - 2 Chen X. . . - 3 Wu H. M. . - - stop_ - - _BMRB_accession_number 7330 - _BMRB_flat_file_name bmr7330.str - _Entry_type new - _Submission_date 2006-11-08 - _Accession_date 2006-11-15 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - "1H chemical shifts" 428 - - stop_ - -save_ - - -save_citations - _Saveframe_category entry_citation - - _Citation_title -; -Solution Structure of BmKalphaIT01, an alpha-insect toxin from the Venom of the Chinese Scorpion Buthus martensi Karsch -; - _Citation_status published - _Citation_type journal - _PubMed_ID 17877370 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Tong X. T. . - 2 Zhu J. . . - 3 Ma Y. G. . - 4 Chen X. . . - 5 Wu G. . . - 6 He F. H. . - 7 Cao C. . . - 8 Wu H. M. . - - stop_ - - _Journal_abbreviation Biochemistry - _Journal_volume 46 - _Journal_issue 40 - _Journal_CSD 0353 - _Page_first 11322 - _Page_last 11330 - _Year 2007 - -save_ - - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name Alpha-neurotoxin_TX12 - - loop_ - _Mol_system_component_name - _Mol_label - - Alpha-neurotoxin_TX12 $Alpha-neurotoxin_TX12 - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state "all disulfide bound" - -save_ - - -save_Alpha-neurotoxin_TX12 - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common Alpha-neurotoxin_TX12 - _Mol_thiol_state "all disulfide bound" - _Mol_residue_sequence -; -VRDAYIAQNYNCVYHCARDA -YCNELCTKNGAKSGSCPYLG -EHKFACYCKDLPDNVPIRVP -GKCH -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 VAL 2 ARG 3 ASP 4 ALA 5 TYR - 6 ILE 7 ALA 8 GLN 9 ASN 10 TYR - 11 ASN 12 CYS 13 VAL 14 TYR 15 HIS - 16 CYS 17 ALA 18 ARG 19 ASP 20 ALA - 21 TYR 22 CYS 23 ASN 24 GLU 25 LEU - 26 CYS 27 THR 28 LYS 29 ASN 30 GLY - 31 ALA 32 LYS 33 SER 34 GLY 35 SER - 36 CYS 37 PRO 38 TYR 39 LEU 40 GLY - 41 GLU 42 HIS 43 LYS 44 PHE 45 ALA - 46 CYS 47 TYR 48 CYS 49 LYS 50 ASP - 51 LEU 52 PRO 53 ASP 54 ASN 55 VAL - 56 PRO 57 ILE 58 ARG 59 VAL 60 PRO - 61 GLY 62 LYS 63 CYS 64 HIS - - stop_ - -save_ - - -save_crosslink_bonds - _Saveframe_category crosslink_bonds - - - loop_ - _Bond_order - _Bond_type - _Atom_one_mol_system_component_name - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_atom_name - _Atom_two_mol_system_component_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_atom_name - - 1 disulphide Alpha-neurotoxin_TX12 12 CYS SG Alpha-neurotoxin_TX12 63 CYS SG - 1 disulphide Alpha-neurotoxin_TX12 16 CYS SG Alpha-neurotoxin_TX12 36 CYS SG - 1 disulphide Alpha-neurotoxin_TX12 22 CYS SG Alpha-neurotoxin_TX12 46 CYS SG - 1 disulphide Alpha-neurotoxin_TX12 26 CYS SG Alpha-neurotoxin_TX12 48 CYS SG - - stop_ - -save_ - - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - _Strain - _Details - - $Alpha-neurotoxin_TX12 "Chinese armor-tail scorpion" 34649 ? Eukaryota Metazoa Mesobuthus martensii "Buthus martensi Karsch, Scorpion from Henan province of P.R. China" - - stop_ - -save_ - - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $Alpha-neurotoxin_TX12 "recombinant technology" ? ? ? ? ? - - stop_ - -save_ - - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - _Details "1.4mM BmKalphaIT01; 20mM phosphate buffer; 90% H2O, 10% D2O" - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $Alpha-neurotoxin_TX12 1.4 mM none - "phosphate buffer" 20 mM ? - H2O 90 % ? - D2O 10 % ? - - stop_ - -save_ - - -save_sample_2 - _Saveframe_category sample - - _Sample_type solution - _Details "1.4mM BmKalphaIT01; 20mM phosphate buffer; 100% D2O" - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $Alpha-neurotoxin_TX12 1.4 mM none - "phosphate buffer" 20 mM ? - D2O 100 % ? - - stop_ - -save_ - - -save_VNMR - _Saveframe_category software - - _Name VNMR - _Version 6.1B - - loop_ - _Vendor - _Address - _Electronic_address - - "Carlisle, M., Steele, D., Miller, M." ? ? - - stop_ - - loop_ - _Task - - collection - processing - - stop_ - -save_ - - -save_XEASY - _Saveframe_category software - - _Name XEASY - _Version 1994 - - loop_ - _Vendor - _Address - _Electronic_address - - "Xia, T.-H., Bartel, C." ? ? - - stop_ - - loop_ - _Task - - "data analysis" - - stop_ - -save_ - - -save_AMBER - _Saveframe_category software - - _Name AMBER - _Version 5.0 - - loop_ - _Vendor - _Address - _Electronic_address - - -; -Kollman, P.A., Case, D., Merz, K., Cheatham, T., Simmerling, C., Pharmaceuticals, V. -; ? ? - - stop_ - - loop_ - _Task - - refinement - - stop_ - -save_ - - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Varian - _Model INOVA - _Field_strength 600 - -save_ - - -save_2D_NOESY_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "2D NOESY" - _Sample_label $sample_1 - -save_ - - -save_2D_TOCSY_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "2D TOCSY" - _Sample_label $sample_1 - -save_ - - -save_DQF-COSY_3 - _Saveframe_category NMR_applied_experiment - - _Experiment_name DQF-COSY - _Sample_label $sample_1 - -save_ - - -save_2D_NOESY_4 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "2D NOESY" - _Sample_label $sample_2 - -save_ - - -save_2D_TOCSY_5 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "2D TOCSY" - _Sample_label $sample_2 - -save_ - - -save_2D_TOCSY_6 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "2D TOCSY" - _Sample_label $sample_2 - -save_ - - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - "ionic strength" ? ? ? - pH 4.9 ? pH - pressure 1 ? atm - temperature 300 ? K - - stop_ - -save_ - - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - $sample_2 - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name Alpha-neurotoxin_TX12 - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 VAL HA H 4.17 . . - 2 1 VAL HB H 1.59 . . - 3 1 VAL HG1 H 0.87 . . - 4 1 VAL HG2 H 0.76 . . - 5 2 ARG H H 8.79 . . - 6 2 ARG HA H 4.15 . . - 7 2 ARG HB2 H 2.01 . . - 8 2 ARG HB3 H 1.70 . . - 9 2 ARG HD2 H 3.08 . . - 10 2 ARG HD3 H 3.08 . . - 11 2 ARG HE H 7.69 . . - 12 2 ARG HG2 H 1.50 . . - 13 2 ARG HG3 H 1.32 . . - 14 3 ASP H H 8.42 . . - 15 3 ASP HA H 5.35 . . - 16 3 ASP HB2 H 2.65 . . - 17 3 ASP HB3 H 2.48 . . - 18 4 ALA H H 8.05 . . - 19 4 ALA HA H 4.32 . . - 20 4 ALA HB H 1.30 . . - 21 5 TYR H H 8.61 . . - 22 5 TYR HA H 5.19 . . - 23 5 TYR HB2 H 2.93 . . - 24 5 TYR HB3 H 2.93 . . - 25 5 TYR HD1 H 7.34 . . - 26 5 TYR HD2 H 7.34 . . - 27 5 TYR HE1 H 6.98 . . - 28 5 TYR HE2 H 6.98 . . - 29 6 ILE H H 6.44 . . - 30 6 ILE HA H 4.12 . . - 31 6 ILE HB H 1.80 . . - 32 6 ILE HD1 H 0.70 . . - 33 6 ILE HG12 H 1.78 . . - 34 6 ILE HG13 H 1.36 . . - 35 6 ILE HG2 H 0.74 . . - 36 7 ALA H H 7.88 . . - 37 7 ALA HA H 5.34 . . - 38 7 ALA HB H 0.93 . . - 39 8 GLN H H 8.94 . . - 40 8 GLN HA H 4.47 . . - 41 8 GLN HB2 H 1.63 . . - 42 8 GLN HB3 H 1.26 . . - 43 8 GLN HE21 H 6.47 . . - 44 8 GLN HE22 H 6.40 . . - 45 8 GLN HG2 H 1.47 . . - 46 8 GLN HG3 H 1.40 . . - 47 9 ASN H H 8.27 . . - 48 9 ASN HA H 4.19 . . - 49 9 ASN HB2 H 2.34 . . - 50 9 ASN HB3 H 2.13 . . - 51 9 ASN HD21 H 6.74 . . - 52 9 ASN HD22 H 7.30 . . - 53 10 TYR H H 7.87 . . - 54 10 TYR HA H 4.29 . . - 55 10 TYR HB2 H 2.46 . . - 56 10 TYR HB3 H 1.79 . . - 57 10 TYR HD1 H 7.08 . . - 58 10 TYR HD2 H 7.08 . . - 59 10 TYR HE1 H 6.79 . . - 60 10 TYR HE2 H 6.79 . . - 61 11 ASN H H 9.12 . . - 62 11 ASN HA H 4.19 . . - 63 11 ASN HB2 H 3.90 . . - 64 11 ASN HB3 H 2.24 . . - 65 11 ASN HD21 H 7.04 . . - 66 11 ASN HD22 H 6.34 . . - 67 12 CYS H H 8.15 . . - 68 12 CYS HA H 5.10 . . - 69 12 CYS HB2 H 3.14 . . - 70 12 CYS HB3 H 2.27 . . - 71 13 VAL H H 8.22 . . - 72 13 VAL HA H 4.49 . . - 73 13 VAL HB H 2.57 . . - 74 13 VAL HG1 H 0.52 . . - 75 13 VAL HG2 H 0.48 . . - 76 14 TYR H H 9.05 . . - 77 14 TYR HA H 4.50 . . - 78 14 TYR HB2 H 2.83 . . - 79 14 TYR HB3 H 2.73 . . - 80 14 TYR HD1 H 7.14 . . - 81 14 TYR HD2 H 7.14 . . - 82 14 TYR HE1 H 6.47 . . - 83 14 TYR HE2 H 6.47 . . - 84 15 HIS H H 8.65 . . - 85 15 HIS HA H 5.11 . . - 86 15 HIS HB2 H 3.28 . . - 87 15 HIS HB3 H 3.22 . . - 88 15 HIS HD2 H 8.58 . . - 89 15 HIS HE1 H 7.40 . . - 90 16 CYS H H 8.20 . . - 91 16 CYS HA H 4.21 . . - 92 16 CYS HB2 H 3.20 . . - 93 16 CYS HB3 H 3.20 . . - 94 17 ALA H H 8.88 . . - 95 17 ALA HA H 4.55 . . - 96 17 ALA HB H 1.35 . . - 97 18 ARG H H 7.58 . . - 98 18 ARG HA H 5.01 . . - 99 18 ARG HB2 H 2.11 . . - 100 18 ARG HB3 H 1.92 . . - 101 18 ARG HD2 H 3.30 . . - 102 18 ARG HD3 H 3.30 . . - 103 18 ARG HE H 7.25 . . - 104 18 ARG HG2 H 1.70 . . - 105 18 ARG HG3 H 1.70 . . - 106 19 ASP H H 9.01 . . - 107 19 ASP HA H 4.15 . . - 108 19 ASP HB2 H 2.88 . . - 109 19 ASP HB3 H 2.69 . . - 110 20 ALA H H 8.94 . . - 111 20 ALA HA H 4.09 . . - 112 20 ALA HB H 1.48 . . - 113 21 TYR H H 6.82 . . - 114 21 TYR HA H 4.32 . . - 115 21 TYR HB2 H 3.39 . . - 116 21 TYR HB3 H 2.96 . . - 117 21 TYR HD1 H 7.11 . . - 118 21 TYR HD2 H 7.11 . . - 119 21 TYR HE1 H 6.81 . . - 120 21 TYR HE2 H 6.81 . . - 121 22 CYS H H 6.88 . . - 122 22 CYS HA H 4.23 . . - 123 22 CYS HB2 H 2.74 . . - 124 22 CYS HB3 H 2.32 . . - 125 23 ASN H H 9.16 . . - 126 23 ASN HA H 4.02 . . - 127 23 ASN HB2 H 2.84 . . - 128 23 ASN HB3 H 2.79 . . - 129 23 ASN HD21 H 7.66 . . - 130 23 ASN HD22 H 6.91 . . - 131 24 GLU H H 7.92 . . - 132 24 GLU HA H 3.81 . . - 133 24 GLU HB2 H 2.06 . . - 134 24 GLU HB3 H 2.00 . . - 135 24 GLU HG2 H 2.30 . . - 136 24 GLU HG3 H 2.17 . . - 137 25 LEU H H 7.51 . . - 138 25 LEU HA H 3.76 . . - 139 25 LEU HB2 H 1.32 . . - 140 25 LEU HB3 H 0.99 . . - 141 25 LEU HD1 H 0.26 . . - 142 25 LEU HD2 H -0.12 . . - 143 25 LEU HG H 0.85 . . - 144 26 CYS H H 8.78 . . - 145 26 CYS HA H 3.96 . . - 146 26 CYS HB2 H 2.57 . . - 147 26 CYS HB3 H 2.57 . . - 148 27 THR H H 8.21 . . - 149 27 THR HA H 4.29 . . - 150 27 THR HB H 4.14 . . - 151 27 THR HG2 H 1.12 . . - 152 28 LYS H H 8.30 . . - 153 28 LYS HA H 4.13 . . - 154 28 LYS HB2 H 2.00 . . - 155 28 LYS HB3 H 1.83 . . - 156 28 LYS HD2 H 1.60 . . - 157 28 LYS HD3 H 1.60 . . - 158 28 LYS HE2 H 2.90 . . - 159 28 LYS HE3 H 2.90 . . - 160 28 LYS HG2 H 1.47 . . - 161 28 LYS HG3 H 1.47 . . - 162 28 LYS HZ H 7.50 . . - 163 29 ASN H H 7.03 . . - 164 29 ASN HA H 4.65 . . - 165 29 ASN HB2 H 2.99 . . - 166 29 ASN HB3 H 2.39 . . - 167 29 ASN HD21 H 7.36 . . - 168 29 ASN HD22 H 7.52 . . - 169 30 GLY H H 7.69 . . - 170 30 GLY HA2 H 4.15 . . - 171 30 GLY HA3 H 3.74 . . - 172 31 ALA H H 7.90 . . - 173 31 ALA HA H 4.69 . . - 174 31 ALA HB H 1.25 . . - 175 32 LYS H H 7.84 . . - 176 32 LYS HA H 4.14 . . - 177 32 LYS HB2 H 1.78 . . - 178 32 LYS HB3 H 1.67 . . - 179 32 LYS HD2 H 1.54 . . - 180 32 LYS HD3 H 1.54 . . - 181 32 LYS HE2 H 2.99 . . - 182 32 LYS HE3 H 2.99 . . - 183 32 LYS HG2 H 1.45 . . - 184 32 LYS HG3 H 1.45 . . - 185 32 LYS HZ H 8.56 . . - 186 33 SER H H 7.45 . . - 187 33 SER HA H 4.50 . . - 188 33 SER HB2 H 3.96 . . - 189 33 SER HB3 H 3.91 . . - 190 34 GLY H H 8.71 . . - 191 34 GLY HA2 H 5.09 . . - 192 34 GLY HA3 H 3.86 . . - 193 35 SER H H 8.91 . . - 194 35 SER HA H 4.60 . . - 195 35 SER HB2 H 3.87 . . - 196 35 SER HB3 H 3.80 . . - 197 36 CYS H H 9.77 . . - 198 36 CYS HA H 5.56 . . - 199 36 CYS HB2 H 3.00 . . - 200 36 CYS HB3 H 2.93 . . - 201 37 PRO HA H 4.40 . . - 202 37 PRO HB2 H 2.20 . . - 203 37 PRO HB3 H 2.08 . . - 204 37 PRO HD2 H 3.70 . . - 205 37 PRO HD3 H 3.70 . . - 206 37 PRO HG2 H 1.83 . . - 207 37 PRO HG3 H 1.83 . . - 208 38 TYR H H 8.06 . . - 209 38 TYR HA H 3.93 . . - 210 38 TYR HB2 H 2.93 . . - 211 38 TYR HB3 H 2.76 . . - 212 38 TYR HD1 H 6.89 . . - 213 38 TYR HD2 H 6.89 . . - 214 38 TYR HE1 H 6.77 . . - 215 38 TYR HE2 H 6.77 . . - 216 39 LEU H H 7.20 . . - 217 39 LEU HA H 4.39 . . - 218 39 LEU HB2 H 1.38 . . - 219 39 LEU HB3 H 1.38 . . - 220 39 LEU HD1 H 0.79 . . - 221 39 LEU HD2 H 0.74 . . - 222 39 LEU HG H 1.28 . . - 223 40 GLY H H 8.03 . . - 224 40 GLY HA2 H 4.18 . . - 225 40 GLY HA3 H 3.60 . . - 226 41 GLU H H 8.47 . . - 227 41 GLU HA H 3.74 . . - 228 41 GLU HB2 H 1.80 . . - 229 41 GLU HB3 H 1.63 . . - 230 41 GLU HG2 H 1.99 . . - 231 41 GLU HG3 H 1.99 . . - 232 42 HIS H H 7.52 . . - 233 42 HIS HA H 4.47 . . - 234 42 HIS HB2 H 2.80 . . - 235 42 HIS HB3 H 2.57 . . - 236 42 HIS HD2 H 8.30 . . - 237 42 HIS HE1 H 7.11 . . - 238 43 LYS H H 8.28 . . - 239 43 LYS HA H 4.13 . . - 240 43 LYS HB2 H 2.00 . . - 241 43 LYS HB3 H 1.84 . . - 242 43 LYS HD2 H 1.50 . . - 243 43 LYS HD3 H 1.50 . . - 244 43 LYS HG2 H 1.46 . . - 245 43 LYS HG3 H 1.46 . . - 246 44 PHE H H 8.92 . . - 247 44 PHE HA H 3.85 . . - 248 44 PHE HB2 H 2.73 . . - 249 44 PHE HB3 H 2.67 . . - 250 44 PHE HD1 H 7.00 . . - 251 44 PHE HD2 H 7.00 . . - 252 44 PHE HE1 H 6.79 . . - 253 44 PHE HE2 H 6.79 . . - 254 44 PHE HZ H 6.79 . . - 255 45 ALA H H 7.45 . . - 256 45 ALA HA H 5.39 . . - 257 45 ALA HB H 1.31 . . - 258 46 CYS H H 8.21 . . - 259 46 CYS HA H 5.43 . . - 260 46 CYS HB2 H 2.74 . . - 261 46 CYS HB3 H 2.74 . . - 262 47 TYR H H 9.23 . . - 263 47 TYR HA H 4.48 . . - 264 47 TYR HB2 H 2.68 . . - 265 47 TYR HB3 H 2.49 . . - 266 47 TYR HD1 H 5.81 . . - 267 47 TYR HD2 H 5.81 . . - 268 47 TYR HE1 H 6.43 . . - 269 47 TYR HE2 H 6.43 . . - 270 48 CYS H H 8.72 . . - 271 48 CYS HA H 5.35 . . - 272 48 CYS HB2 H 2.90 . . - 273 48 CYS HB3 H 2.51 . . - 274 49 LYS H H 8.08 . . - 275 49 LYS HA H 4.48 . . - 276 49 LYS HB2 H 1.63 . . - 277 49 LYS HB3 H 1.46 . . - 278 49 LYS HD2 H 1.28 . . - 279 49 LYS HD3 H 1.28 . . - 280 49 LYS HE2 H 2.98 . . - 281 49 LYS HE3 H 2.98 . . - 282 49 LYS HG2 H 1.08 . . - 283 49 LYS HG3 H 1.08 . . - 284 50 ASP H H 8.94 . . - 285 50 ASP HA H 3.86 . . - 286 50 ASP HB2 H 2.73 . . - 287 50 ASP HB3 H 2.67 . . - 288 51 LEU H H 8.83 . . - 289 51 LEU HA H 4.15 . . - 290 51 LEU HB2 H 1.97 . . - 291 51 LEU HB3 H 1.07 . . - 292 51 LEU HD1 H 0.88 . . - 293 51 LEU HD2 H 0.65 . . - 294 51 LEU HG H 1.70 . . - 295 52 PRO HA H 4.33 . . - 296 52 PRO HB2 H 2.32 . . - 297 52 PRO HB3 H 2.02 . . - 298 52 PRO HD2 H 3.76 . . - 299 52 PRO HD3 H 3.55 . . - 300 52 PRO HG2 H 2.39 . . - 301 52 PRO HG3 H 2.11 . . - 302 53 ASP H H 8.61 . . - 303 53 ASP HA H 4.10 . . - 304 53 ASP HB2 H 2.62 . . - 305 53 ASP HB3 H 2.46 . . - 306 54 ASN H H 8.10 . . - 307 54 ASN HA H 4.49 . . - 308 54 ASN HB2 H 2.98 . . - 309 54 ASN HB3 H 2.68 . . - 310 54 ASN HD21 H 7.55 . . - 311 54 ASN HD22 H 6.77 . . - 312 55 VAL H H 7.32 . . - 313 55 VAL HA H 4.28 . . - 314 55 VAL HB H 1.89 . . - 315 55 VAL HG1 H 1.18 . . - 316 55 VAL HG2 H 1.13 . . - 317 56 PRO HA H 4.29 . . - 318 56 PRO HB2 H 2.25 . . - 319 56 PRO HB3 H 2.20 . . - 320 56 PRO HD2 H 4.04 . . - 321 56 PRO HD3 H 3.93 . . - 322 56 PRO HG2 H 1.92 . . - 323 56 PRO HG3 H 1.92 . . - 324 57 ILE H H 7.75 . . - 325 57 ILE HA H 4.91 . . - 326 57 ILE HB H 1.82 . . - 327 57 ILE HD1 H 0.72 . . - 328 57 ILE HG12 H 1.17 . . - 329 57 ILE HG13 H 0.90 . . - 330 57 ILE HG2 H 0.65 . . - 331 58 ARG H H 8.38 . . - 332 58 ARG HA H 4.32 . . - 333 58 ARG HB2 H 1.86 . . - 334 58 ARG HB3 H 1.18 . . - 335 58 ARG HD2 H 3.10 . . - 336 58 ARG HD3 H 3.10 . . - 337 58 ARG HE H 7.90 . . - 338 58 ARG HG2 H 1.30 . . - 339 58 ARG HG3 H 1.30 . . - 340 59 VAL H H 9.36 . . - 341 59 VAL HA H 4.88 . . - 342 59 VAL HB H 2.38 . . - 343 59 VAL HG1 H 0.94 . . - 344 59 VAL HG2 H 0.80 . . - 345 60 PRO HA H 4.29 . . - 346 60 PRO HB2 H 2.24 . . - 347 60 PRO HB3 H 2.16 . . - 348 60 PRO HD2 H 3.70 . . - 349 60 PRO HD3 H 3.81 . . - 350 60 PRO HG2 H 1.90 . . - 351 60 PRO HG3 H 1.81 . . - 352 61 GLY H H 8.22 . . - 353 61 GLY HA2 H 4.49 . . - 354 61 GLY HA3 H 3.74 . . - 355 62 LYS H H 8.55 . . - 356 62 LYS HA H 4.43 . . - 357 62 LYS HB2 H 1.78 . . - 358 62 LYS HB3 H 1.74 . . - 359 62 LYS HD2 H 1.69 . . - 360 62 LYS HD3 H 1.69 . . - 361 62 LYS HE2 H 3.00 . . - 362 62 LYS HE3 H 3.00 . . - 363 62 LYS HG2 H 1.44 . . - 364 62 LYS HG3 H 1.44 . . - 365 63 CYS H H 8.54 . . - 366 63 CYS HA H 5.29 . . - 367 63 CYS HB2 H 3.73 . . - 368 63 CYS HB3 H 2.57 . . - 369 64 HIS H H 9.10 . . - 370 64 HIS HA H 4.72 . . - 371 64 HIS HB2 H 3.36 . . - 372 64 HIS HB3 H 3.00 . . - 373 64 HIS HD2 H 7.24 . . - 374 64 HIS HE1 H 8.40 . . - - stop_ - -save_ - diff --git a/train_model/shifts/bmr7370.str.corr b/train_model/shifts/bmr7370.str.corr deleted file mode 100644 index 4d79672..0000000 --- a/train_model/shifts/bmr7370.str.corr +++ /dev/null @@ -1,736 +0,0 @@ -data_7370 - -#Corrected using PDB structure: 1KDJ_ -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: -#NUM AA CS Observed* Predicted -# 37 H H 6.32 8.32 -# 38 N H 10.52 8.32 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#N/A N/A N/A N/A -0.44 0.14 -# -#bmr7370.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr7370.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A -0.44 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -# N/A N/A N/A N/A +/-0.41 +/-0.08 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#N/A N/A N/A N/A 0.845 0.628 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#N/A N/A N/A N/A 2.005 0.377 -# - - - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Backbone 1H and 15N chemical shift assignments of D. crassirhizoma Plastocyanin -; - - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Hulsker Rinske . . - 2 Ubbink Marcellus . . - - stop_ - - _BMRB_accession_number 7370 - _BMRB_flat_file_name bmr7370.str - _Entry_type new - _Submission_date 2007-02-08 - _Accession_date 2007-02-08 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - "1H chemical shifts" 95 - "15N chemical shifts" 95 - - stop_ - -save_ - - -save_fern_Pc - _Saveframe_category entry_citation - - _Citation_title -; -Protonation of a histidine copper ligand in fern plastocyanin -; - - _Citation_status published - _Citation_type journal - _PubMed_ID 17367139 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Hulsker Rinske . . - 2 Mery Annabelle . . - 3 Thomassen Ellen A. . - 4 Ranieri Antonio . . - 5 Sola Marco . . - 6 Verbeet Martin Ph. . - 7 Kohzuma Takamitsu . . - 8 Ubbink Marcellus . . - - stop_ - - _Journal_abbreviation "J. Am. Chem. Soc." - _Journal_volume 129 - _Journal_issue 14 - _Page_first 4423 - _Page_last 4429 - _Year 2007 - -save_ - - -save_Ansig - _Saveframe_category citation - - _Citation_title -; -Ansig for Windows: an interactive computer program for semiautomatic assignment of protein NMR spectra. -; - _Citation_status published - _Citation_type journal - _PubMed_ID 11200527 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Helgstrand M. . . - 2 Kraulis P. . . - 3 Allard P. . . - 4 Hard T. . . - - stop_ - - _Journal_abbreviation "J. Biomol. NMR" - _Journal_volume 18 - _Journal_issue 4 - _Page_first 329 - _Page_last 336 - _Year 2000 - -save_ - - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name "Fern plastocyanin" - _Abbreviation_common "Fern plastocyanin" - - loop_ - _Mol_system_component_name - _Mol_label - - plastocyanin $plastocyanin - "COPPER (I) ION" $CU_1+ - - stop_ - - _System_molecular_weight 10776 - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - _System_thiol_state "free and other bound" - -save_ - - -save_plastocyanin - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common plastocyanin - _Name_variant plastocyanin - _Abbreviation_common plastocyanin - _Mol_thiol_state "free and other bound" - _Residue_count 102 - _Mol_residue_sequence -; -AKVEVGDEVGNFKFYPDSIT -VSAGEAVEFTLVGETGHNIV -FDIPAGAPGTVASELKAASM -DENDLLSEDEPSFKAKVSTP -GTYTFYCTPHKSANMKGTLT -VK -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 ALA 2 LYS 3 VAL 4 GLU 5 VAL - 6 GLY 7 ASP 8 GLU 9 VAL 10 GLY - 11 ASN 12 PHE 13 LYS 14 PHE 15 TYR - 16 PRO 17 ASP 18 SER 19 ILE 20 THR - 21 VAL 22 SER 23 ALA 24 GLY 25 GLU - 26 ALA 27 VAL 28 GLU 29 PHE 30 THR - 31 LEU 32 VAL 33 GLY 34 GLU 35 THR - 36 GLY 37 HIS 38 ASN 39 ILE 40 VAL - 41 PHE 42 ASP 43 ILE 44 PRO 45 ALA - 46 GLY 47 ALA 48 PRO 49 GLY 50 THR - 51 VAL 52 ALA 53 SER 54 GLU 55 LEU - 56 LYS 57 ALA 58 ALA 59 SER 60 MET - 61 ASP 62 GLU 63 ASN 64 ASP 65 LEU - 66 LEU 67 SER 68 GLU 69 ASP 70 GLU - 71 PRO 72 SER 73 PHE 74 LYS 75 ALA - 76 LYS 77 VAL 78 SER 79 THR 80 PRO - 81 GLY 82 THR 83 TYR 84 THR 85 PHE - 86 TYR 87 CYS 88 THR 89 PRO 90 HIS - 91 LYS 92 SER 93 ALA 94 ASN 95 MET - 96 LYS 97 GLY 98 THR 99 LEU 100 THR - 101 VAL 102 LYS - - stop_ - -save_ - - -save_CU_1+ - _Saveframe_category ligand - - _Mol_type fragment - _Name_common "COPPER (I) ION" - _Abbreviation_common "COPPER (I) ION" - _BMRB_code CU_1+ - _PDB_code CU1 - _Mol_empirical_formula CU1 - _Mol_charge 1+ - _Mol_paramagnetic no - _Mol_aromatic no - _Details . - - loop_ - _Atom_name - _PDB_atom_name - _Atom_type - _Atom_chirality - _Atom_charge - _Atom_oxidation_number - _Atom_unpaired_electrons - - CU CU CU ? 1+ ? ? - CU CU CU ? 1+ ? ? - - stop_ - -save_ - - -save_crosslink_bonds - _Saveframe_category crosslink_bonds - - - loop_ - _Bond_order - _Bond_type - _Atom_one_mol_system_component_name - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_atom_name - _Atom_two_mol_system_component_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_atom_name - - single coordination plastocyanin 95 Met SD "COPPER (I) ION" ? ? CU - single coordination plastocyanin 87 Cys SG "COPPER (I) ION" ? ? CU - single coordination plastocyanin 90 His ND1 "COPPER (I) ION" ? ? CU - single coordination plastocyanin 37 His ND1 "COPPER (I) ION" ? ? CU - - stop_ - -save_ - - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $plastocyanin fern ? Eukaryota Viridiplantae Dryopteris crassirhizoma - - stop_ - -save_ - - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_type - _Vector_name - _Vendor_name - - $plastocyanin "recombinant technology" "E. coli" Escherichia coli BL21(DE3) plasmid pETDPc Novagen - - stop_ - -save_ - - -save_sample_1 - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $plastocyanin 1 mM "[U-15N; U-13C]" - "sodium phosphate" 10 mM ? - - stop_ - -save_ - - -save_software_1 - _Saveframe_category software - - _Name XWINNMR - - loop_ - _Vendor - _Address - _Electronic_address - - Bruker ? ? - - stop_ - - loop_ - _Task - - Acquisition - - stop_ - -save_ - - -save_software_2 - _Saveframe_category software - - _Name Azara - - loop_ - _Vendor - _Address - _Electronic_address - - freeware ? www.bio.cam.ac.uk/azara/ - - stop_ - - loop_ - _Task - - Processing - - stop_ - -save_ - - -save_software_3 - _Saveframe_category software - - _Name Ansig-for-Windows - - loop_ - _Vendor - _Address - _Electronic_address - - freeware ? www.ocms.ox.ac.uk/docs/ansig/ansig.html - - stop_ - - loop_ - _Task - - Assignment - - stop_ - -save_ - - -save_NMR_experiment_list - _Saveframe_category NMR_applied_experiment - - _Experiment_name -; -1H15N_HSQC -HNCACB -HNCO -HN(CA)CO -; - -save_ - - -save_1H15N_HSQC - _Saveframe_category NMR_applied_experiment - - _Experiment_name 1H15N_HSQC - _Sample_label $sample_1 - -save_ - - -save_HNCACB - _Saveframe_category NMR_applied_experiment - - _Experiment_name HNCACB - _Sample_label $sample_1 - -save_ - - -save_HNCO - _Saveframe_category NMR_applied_experiment - - _Experiment_name HNCO - _Sample_label $sample_1 - -save_ - - -save_HN(CA)CO - _Saveframe_category NMR_applied_experiment - - _Experiment_name HN(CA)CO - _Sample_label $sample_1 - -save_ - - -save_conditions_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 6.5 0.05 pH - temperature 300 0.1 K - "ionic strength" 10 0.2 mM - - stop_ - -save_ - - -save_chemical_shift_referencing - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - water H 1 protons ppm 4.704 direct internal ? ? ? 1.0 - DSS N 15 "methyl protons" ppm 0.0 . indirect ? ? ? 0.101329118 - - stop_ - -save_ - - -save_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_1 - - stop_ - - _Sample_conditions_label $conditions_1 - _Chem_shift_reference_set_label $chemical_shift_referencing - _Mol_system_component_name plastocyanin - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 2 LYS H H 8.60 0.01 1 - 2 2 LYS N N 122.57 0.1 1 - 3 3 VAL H H 8.54 0.01 1 - 4 3 VAL N N 124.93 0.1 1 - 5 4 GLU H H 9.18 0.01 1 - 6 4 GLU N N 126.07 0.1 1 - 7 5 VAL H H 8.94 0.01 1 - 8 5 VAL N N 125.03 0.1 1 - 9 6 GLY H H 7.79 0.01 1 - 10 6 GLY N N 111.55 0.1 1 - 11 7 ASP H H 7.17 0.01 1 - 12 7 ASP N N 109.34 0.1 1 - 13 8 GLU H H 8.78 0.01 1 - 14 8 GLU N N 115.82 0.1 1 - 15 9 VAL H H 7.40 0.01 1 - 16 9 VAL N N 112.64 0.1 1 - 17 10 GLY H H 7.74 0.01 1 - 18 10 GLY N N 107.95 0.1 1 - 19 11 ASN H H 9.05 0.01 1 - 20 11 ASN N N 118.52 0.1 1 - 21 12 PHE H H 8.51 0.01 1 - 22 12 PHE N N 124.57 0.1 1 - 23 13 LYS H H 6.38 0.01 1 - 24 13 LYS N N 116.70 0.1 1 - 25 14 PHE H H 8.28 0.01 1 - 26 14 PHE N N 118.86 0.1 1 - 27 15 TYR H H 9.34 0.01 1 - 29 17 ASP H H 7.79 0.01 1 - 30 17 ASP N N 109.94 0.1 1 - 31 18 SER H H 7.14 0.01 1 - 32 18 SER N N 114.02 0.1 1 - 33 19 ILE H H 8.61 0.01 1 - 34 19 ILE N N 124.87 0.1 1 - 35 20 THR H H 8.47 0.01 1 - 36 20 THR N N 124.07 0.1 1 - 37 21 VAL H H 9.07 0.01 1 - 38 21 VAL N N 118.72 0.1 1 - 39 22 SER H H 8.07 0.01 1 - 40 22 SER N N 115.65 0.1 1 - 41 23 ALA H H 8.66 0.01 1 - 42 23 ALA N N 124.94 0.1 1 - 43 24 GLY H H 8.75 0.01 1 - 44 24 GLY N N 112.50 0.1 1 - 45 25 GLU H H 8.12 0.01 1 - 46 25 GLU N N 122.66 0.1 1 - 47 26 ALA H H 8.50 0.01 1 - 48 26 ALA N N 127.00 0.1 1 - 49 27 VAL H H 8.86 0.01 1 - 50 27 VAL N N 121.40 0.1 1 - 51 28 GLU H H 8.45 0.01 1 - 52 28 GLU N N 126.06 0.1 1 - 53 29 PHE H H 9.38 0.01 1 - 54 29 PHE N N 127.03 0.1 1 - 55 30 THR H H 8.81 0.01 1 - 56 30 THR N N 117.70 0.1 1 - 57 31 LEU H H 9.25 0.01 1 - 58 31 LEU N N 129.50 0.1 1 - 59 32 VAL H H 8.74 0.01 1 - 60 32 VAL N N 129.82 0.1 1 - 61 33 GLY H H 8.29 0.01 1 - 62 33 GLY N N 111.71 0.1 1 - 63 34 GLU H H 7.97 0.01 1 - 64 34 GLU N N 113.44 0.1 1 - 65 35 THR H H 7.82 0.01 1 - 66 35 THR N N 118.65 0.1 1 - 67 36 GLY H H 8.19 0.01 1 - 68 36 GLY N N 110.62 0.1 1 - 69 37 HIS H H 6.18 0.01 1 - 70 37 HIS N N 116.80 0.1 1 - 71 38 ASN H H 10.38 0.01 1 - 72 38 ASN N N 123.51 0.1 1 - 73 39 ILE H H 6.00 0.01 1 - 74 39 ILE N N 112.14 0.1 1 - 75 40 VAL H H 8.61 0.01 1 - 76 40 VAL N N 124.72 0.1 1 - 77 41 PHE H H 8.02 0.01 1 - 78 41 PHE N N 121.20 0.1 1 - 79 42 ASP H H 8.78 0.01 1 - 80 42 ASP N N 121.42 0.1 1 - 81 43 ILE H H 8.57 0.01 1 - 83 45 ALA H H 8.60 0.01 1 - 84 45 ALA N N 126.08 0.1 1 - 85 46 GLY H H 8.75 0.01 1 - 86 46 GLY N N 109.49 0.1 1 - 87 47 ALA H H 7.43 0.01 1 - 89 49 GLY H H 8.86 0.01 1 - 90 49 GLY N N 110.22 0.1 1 - 91 50 THR H H 8.02 0.01 1 - 92 50 THR N N 111.39 0.1 1 - 93 51 VAL H H 6.93 0.01 1 - 94 51 VAL N N 123.30 0.1 1 - 95 52 ALA H H 8.22 0.01 1 - 96 52 ALA N N 121.21 0.1 1 - 97 53 SER H H 8.15 0.01 1 - 98 53 SER N N 111.13 0.1 1 - 99 54 GLU H H 7.66 0.01 1 - 100 54 GLU N N 124.17 0.1 1 - 101 55 LEU H H 8.35 0.01 1 - 102 55 LEU N N 119.18 0.1 1 - 103 56 LYS H H 8.11 0.01 1 - 104 56 LYS N N 121.03 0.1 1 - 105 57 ALA H H 7.72 0.01 1 - 106 57 ALA N N 120.07 0.1 1 - 107 58 ALA H H 7.17 0.01 1 - 108 58 ALA N N 120.53 0.1 1 - 109 59 SER H H 7.09 0.01 1 - 110 59 SER N N 107.49 0.1 1 - 111 60 MET H H 8.54 0.01 1 - 112 60 MET N N 123.03 0.1 1 - 113 61 ASP H H 8.47 0.01 1 - 114 61 ASP N N 119.80 0.1 1 - 115 62 GLU H H 8.37 0.01 1 - 116 62 GLU N N 122.29 0.1 1 - 117 63 ASN H H 8.48 0.01 1 - 118 63 ASN N N 113.72 0.1 1 - 119 64 ASP H H 7.65 0.01 1 - 120 64 ASP N N 121.37 0.1 1 - 121 65 LEU H H 7.99 0.01 1 - 122 65 LEU N N 117.94 0.1 1 - 123 66 LEU H H 8.89 0.01 1 - 124 66 LEU N N 121.28 0.1 1 - 125 67 SER H H 7.97 0.01 1 - 126 67 SER N N 115.04 0.1 1 - 127 68 GLU H H 8.67 0.01 1 - 128 68 GLU N N 117.54 0.1 1 - 129 69 ASP H H 7.72 0.01 1 - 130 69 ASP N N 114.36 0.1 1 - 131 70 GLU H H 7.22 0.01 1 - 133 72 SER H H 7.85 0.01 1 - 134 72 SER N N 113.31 0.1 1 - 135 73 PHE H H 8.99 0.01 1 - 136 73 PHE N N 124.50 0.1 1 - 137 74 LYS H H 7.54 0.01 1 - 138 74 LYS N N 126.74 0.1 1 - 139 75 ALA H H 8.73 0.01 1 - 140 75 ALA N N 125.16 0.1 1 - 141 76 LYS H H 8.36 0.01 1 - 142 76 LYS N N 121.83 0.1 1 - 143 77 VAL H H 8.80 0.01 1 - 144 77 VAL N N 127.56 0.1 1 - 145 78 SER H H 9.26 0.01 1 - 146 78 SER N N 122.22 0.1 1 - 147 79 THR H H 8.10 0.01 1 - 149 81 GLY H H 8.57 0.01 1 - 150 81 GLY N N 109.62 0.1 1 - 151 82 THR H H 7.63 0.01 1 - 152 82 THR N N 114.47 0.1 1 - 153 83 TYR H H 9.62 0.01 1 - 154 83 TYR N N 127.38 0.1 1 - 155 84 THR H H 9.44 0.01 1 - 156 84 THR N N 115.35 0.1 1 - 157 85 PHE H H 7.97 0.01 1 - 158 85 PHE N N 118.24 0.1 1 - 159 86 TYR H H 9.03 0.01 1 - 160 86 TYR N N 116.96 0.1 1 - 161 87 CYS H H 7.39 0.01 1 - 162 87 CYS N N 121.76 0.1 1 - 163 88 THR H H 9.29 0.01 1 - 165 90 HIS H H 7.78 0.01 1 - 166 90 HIS N N 115.87 0.1 1 - 167 91 LYS H H 7.83 0.01 1 - 168 91 LYS N N 128.20 0.1 1 - 169 92 SER H H 8.86 0.01 1 - 170 92 SER N N 113.50 0.1 1 - 171 93 ALA H H 7.48 0.01 1 - 172 93 ALA N N 123.77 0.1 1 - 173 94 ASN H H 8.15 0.01 1 - 174 94 ASN N N 112.79 0.1 1 - 175 95 MET H H 7.24 0.01 1 - 176 95 MET N N 118.89 0.1 1 - 177 96 LYS H H 7.41 0.01 1 - 178 96 LYS N N 125.39 0.1 1 - 179 97 GLY H H 8.05 0.01 1 - 180 97 GLY N N 110.00 0.1 1 - 181 98 THR H H 8.10 0.01 1 - 182 98 THR N N 113.18 0.1 1 - 183 99 LEU H H 9.63 0.01 1 - 184 99 LEU N N 128.35 0.1 1 - 185 100 THR H H 9.37 0.01 1 - 186 100 THR N N 125.37 0.1 1 - 187 101 VAL H H 9.28 0.01 1 - 188 101 VAL N N 128.02 0.1 1 - 189 102 LYS H H 8.79 0.01 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr7386.str.corr b/train_model/shifts/bmr7386.str.corr deleted file mode 100644 index 479e33f..0000000 --- a/train_model/shifts/bmr7386.str.corr +++ /dev/null @@ -1,1104 +0,0 @@ -data_7386 - -#Corrected using PDB structure: 1P7JA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.08 0.57 -0.06 0.36 -0.95 -0.10 -# -#bmr7386.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr7386.str file): -#HA CA CB CO N HN -#N/A +0.25 +0.25 +0.36 -0.95 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.04 +/-0.36 +/-0.20 +/-0.28 +/-0.49 +/-0.09 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.778 0.884 0.996 0.667 0.729 0.380 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.110 1.095 0.613 0.872 1.505 0.276 -# -#*Note: CA and CB offsets differences were greater than 0.5ppm, -# Please check for possible misassignment or deuterate effects - - -save_entry_information - _Saveframe_category entry_information - - _Entry_title "Engrailed homeodomain helix-turn-helix motif" - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Religa T. L. . - - stop_ - - _BMRB_accession_number 7386 - _BMRB_flat_file_name bmr7386.str - _Entry_type new - _Submission_date 2007-04-20 - _Accession_date 2007-06-12 - _Entry_origination author - _NMR_STAR_version 2.1.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - coupling_constants 1 - RDCs 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - "1H chemical shifts" 337 - "13C chemical shifts" 164 - "15N chemical shifts" 45 - "coupling constants" 86 - "residual dipolar couplings" 43 - - stop_ - -save_ - - -save_citations - _Saveframe_category entry_citation - - _Citation_title -; -The helix-turn-helix motif as an ultra-fast independently folding domain: The pathway of folding of Engrailed Homeodomain -; - _Citation_status published - _Citation_type journal - _PubMed_ID 17517666 - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Religa T. L. . - 2 Johnson C. M. . - 3 Vu D. M. . - 4 Brewer S. H. . - 5 Dyer R. B. . - 6 Fersht A. R. . - - stop_ - - _Journal_abbreviation "Proc. Natl. Acad. Sci. U. S. A." - _Journal_volume 104 - _Journal_issue 22 - _Journal_CSD 0353 - _Page_first 9272 - _Page_last 9277 - _Year 2007 - -save_ - - -save_assembly - _Saveframe_category molecular_system - - _Mol_system_name homeobox - - loop_ - _Mol_system_component_name - _Mol_label - - homeobox $Segmentation_polarity_homeobox_protein_engrailed - - stop_ - - _System_physical_state native - _System_oligomer_state monomer - _System_paramagnetic no - -save_ - - -save_Segmentation_polarity_homeobox_protein_engrailed - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common Segmentation_polarity_homeobox_protein_engrailed - _Mol_thiol_state "not present" - _Mol_residue_sequence -; -AKREFNENRYLTERRRQQLS -SELGLNEAQIKIWFQNKRAK -IKKS -; - - loop_ - _Residue_seq_code - _Residue_author_seq_code - _Residue_label - - 1 16 ALA 2 17 LYS 3 18 ARG 4 19 GLU 5 20 PHE - 6 21 ASN 7 22 GLU 8 23 ASN 9 24 ARG 10 25 TYR - 11 26 LEU 12 27 THR 13 28 GLU 14 29 ARG 15 30 ARG - 16 31 ARG 17 32 GLN 18 33 GLN 19 34 LEU 20 35 SER - 21 36 SER 22 37 GLU 23 38 LEU 24 39 GLY 25 40 LEU - 26 41 ASN 27 42 GLU 28 43 ALA 29 44 GLN 30 45 ILE - 31 46 LYS 32 47 ILE 33 48 TRP 34 49 PHE 35 50 GLN - 36 51 ASN 37 52 LYS 38 53 ARG 39 54 ALA 40 55 LYS - 41 56 ILE 42 57 LYS 43 58 LYS 44 59 SER - - stop_ - -save_ - - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Superkingdom - _Kingdom - _Genus - _Species - - $Segmentation_polarity_homeobox_protein_engrailed "Fruit fly" 7227 Eukaryota Metazoa Drosophila melanogaster - - stop_ - -save_ - - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Host_organism_name_common - _Genus - _Species - _Strain - _Vector_name - - $Segmentation_polarity_homeobox_protein_engrailed "recombinant technology" ? ? ? ? ? - - stop_ - -save_ - - -save_sample - _Saveframe_category sample - - _Sample_type solution - _Details -; -500uM engrailed fragment 16-59, 50mM d-acetate, 100 mM NaCl, pH 5.7, 93%H2O / 7% D2O -; - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - $Segmentation_polarity_homeobox_protein_engrailed 500 uM "natural abundance" - d-acetate 50 mM ? - NaCl 100 mM ? - H2O 93 % ? - D2O 7 % ? - - stop_ - -save_ - - -save_NMRPipe - _Saveframe_category software - - _Name NMRPipe - _Version "Last Update July 2, 2006" - - loop_ - _Vendor - _Address - _Electronic_address - - Delaglio ? ? - - stop_ - - loop_ - _Task - - processing - - stop_ - -save_ - - -save_Sparky - _Saveframe_category software - - _Name Sparky - _Version 3.106 - - loop_ - _Vendor - _Address - _Electronic_address - - Goddart ? ? - - stop_ - - loop_ - _Task - - "data analysis" - - stop_ - -save_ - - -save_CNS - _Saveframe_category software - - _Name CNS - _Version 1.1 - - loop_ - _Vendor - _Address - _Electronic_address - - Brunger ? ? - - stop_ - - loop_ - _Task - - "structure solution" - - stop_ - -save_ - - -save_CNS2 - _Saveframe_category software - - _Name CNS - _Version 1.1 - - loop_ - _Vendor - _Address - _Electronic_address - - Brunger ? ? - - stop_ - - loop_ - _Task - - refinement - - stop_ - -save_ - - -save_spectrometer_1 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DRX - _Field_strength 600 - -save_ - - -save_spectrometer_2 - _Saveframe_category NMR_spectrometer - - _Manufacturer Bruker - _Model DRX - _Field_strength 500 - -save_ - - -save_2D_NOESY_1 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "2D NOESY" - _Sample_label $sample - -save_ - - -save_2D_TOCSY_2 - _Saveframe_category NMR_applied_experiment - - _Experiment_name "2D TOCSY" - _Sample_label $sample - -save_ - - -save_sample_conditions_1 - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - "ionic strength" 145 ? mM - pH 5.7 ? pH - pressure 1 ? atm - temperature 278 ? K - - stop_ - -save_ - - -save_chemical_shift_reference_1 - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Atom_isotope_number - _Atom_group - _Chem_shift_units - _Chem_shift_value - _Reference_method - _Reference_type - _External_reference_sample_geometry - _External_reference_location - _External_reference_axis - _Indirect_shift_ratio - - TSP H 1 "methyl protons" ppm 0.00 internal direct ? ? ? 1.000000000 - DSS C 13 "methyl protons" ppm 0.00 internal indirect ? ? ? ? - DSS N 15 "methyl protons" ppm 0.00 internal indirect ? ? ? 0.101329118 - - stop_ - -save_ - - -save_assigned_chem_shift_list_1 - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Chem_shift_reference_set_label $chemical_shift_reference_1 - _Mol_system_component_name homeobox - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 16 ALA HA H 4.11 0.02 1 - 2 16 ALA HB H 1.53 0.02 2 - 3 16 ALA C C 174.17 0.10 1 - 4 16 ALA CA C 51.96 0.10 1 - 5 16 ALA CB C 19.90 0.10 1 - 6 17 LYS H H 8.76 0.02 1 - 7 17 LYS HA H 4.33 0.02 1 - 8 17 LYS HB2 H 1.81 0.02 2 - 9 17 LYS HB3 H 1.78 0.02 2 - 10 17 LYS HD2 H 1.69 0.02 2 - 11 17 LYS HD3 H 1.69 0.02 2 - 12 17 LYS HG2 H 1.45 0.02 2 - 13 17 LYS HG3 H 1.43 0.02 2 - 14 17 LYS C C 176.91 0.10 1 - 15 17 LYS CA C 56.90 0.10 1 - 16 17 LYS CB C 33.42 0.10 1 - 17 17 LYS N N 120.46 0.10 1 - 18 18 ARG H H 8.68 0.02 1 - 19 18 ARG HA H 4.29 0.02 1 - 20 18 ARG HB2 H 1.76 0.02 2 - 21 18 ARG HB3 H 1.54 0.02 2 - 22 18 ARG HD2 H 3.17 0.02 2 - 23 18 ARG HD3 H 3.17 0.02 2 - 24 18 ARG HE H 7.26 0.02 1 - 25 18 ARG HG2 H 1.62 0.02 2 - 26 18 ARG C C 176.52 0.10 1 - 27 18 ARG CA C 56.61 0.10 1 - 28 18 ARG CB C 31.00 0.10 1 - 29 18 ARG N N 123.11 0.10 1 - 30 19 GLU H H 8.65 0.02 1 - 31 19 GLU HA H 4.28 0.02 1 - 32 19 GLU HB2 H 1.88 0.02 2 - 33 19 GLU HB3 H 1.99 0.02 2 - 34 19 GLU HG2 H 2.17 0.02 2 - 35 19 GLU HG3 H 2.23 0.02 2 - 36 19 GLU C C 176.58 0.10 1 - 37 19 GLU CA C 56.67 0.10 1 - 38 19 GLU CB C 30.72 0.10 1 - 39 19 GLU CG C 36.31 0.10 1 - 40 19 GLU N N 122.25 0.10 1 - 41 20 PHE H H 8.54 0.02 1 - 42 20 PHE HA H 4.59 0.02 1 - 43 20 PHE HB2 H 3.04 0.02 2 - 44 20 PHE HB3 H 3.10 0.02 2 - 45 20 PHE HD1 H 7.24 0.02 3 - 46 20 PHE HD2 H 7.24 0.02 3 - 47 20 PHE HE1 H 7.30 0.02 3 - 48 20 PHE HE2 H 7.30 0.02 3 - 49 20 PHE C C 175.91 0.10 1 - 50 20 PHE CA C 58.42 0.10 1 - 51 20 PHE CB C 39.97 0.10 1 - 52 20 PHE N N 121.05 0.10 1 - 53 21 ASN H H 8.49 0.02 1 - 54 21 ASN HA H 4.65 0.02 1 - 55 21 ASN HB2 H 2.79 0.02 2 - 56 21 ASN HB3 H 2.72 0.02 2 - 57 21 ASN HD21 H 7.75 0.02 2 - 58 21 ASN HD22 H 7.05 0.02 2 - 59 21 ASN C C 175.60 0.10 1 - 60 21 ASN CA C 53.52 0.10 1 - 61 21 ASN CB C 39.27 0.10 1 - 62 21 ASN N N 120.40 0.10 1 - 63 22 GLU H H 8.59 0.02 1 - 64 22 GLU HA H 4.16 0.02 1 - 65 22 GLU HB2 H 2.07 0.02 2 - 66 22 GLU HB3 H 2.00 0.02 2 - 67 22 GLU HG2 H 2.29 0.02 2 - 68 22 GLU HG3 H 2.29 0.02 2 - 69 22 GLU C C 177.06 0.10 1 - 70 22 GLU CA C 57.77 0.10 1 - 71 22 GLU CB C 30.31 0.10 1 - 72 22 GLU CG C 36.38 0.10 1 - 73 22 GLU N N 121.46 0.10 1 - 74 23 ASN H H 8.56 0.02 1 - 75 23 ASN HA H 4.64 0.02 1 - 76 23 ASN HB2 H 2.82 0.02 2 - 77 23 ASN HB3 H 2.82 0.02 2 - 78 23 ASN HD21 H 7.76 0.02 2 - 79 23 ASN HD22 H 7.07 0.02 2 - 80 23 ASN C C 176.63 0.10 1 - 81 23 ASN CA C 54.45 0.10 1 - 82 23 ASN CB C 38.72 0.10 1 - 83 23 ASN N N 118.27 0.10 1 - 84 24 ARG H H 8.30 0.02 1 - 85 24 ARG HA H 4.14 0.02 1 - 86 24 ARG HB2 H 1.72 0.02 2 - 87 24 ARG HB3 H 1.72 0.02 2 - 88 24 ARG HD2 H 3.10 0.02 2 - 89 24 ARG HD3 H 3.10 0.02 2 - 90 24 ARG HE H 7.26 0.02 1 - 91 24 ARG HG2 H 1.44 0.02 2 - 92 24 ARG HG3 H 1.44 0.02 2 - 93 24 ARG C C 177.25 0.10 1 - 94 24 ARG CA C 58.02 0.10 1 - 96 24 ARG CG C 27.21 0.10 1 - 97 24 ARG N N 120.65 0.10 1 - 98 25 TYR H H 8.14 0.02 1 - 99 25 TYR HA H 4.51 0.02 1 - 100 25 TYR HB2 H 3.12 0.02 2 - 101 25 TYR HB3 H 3.00 0.02 2 - 102 25 TYR HD1 H 7.13 0.02 3 - 103 25 TYR HD2 H 7.13 0.02 3 - 104 25 TYR HE1 H 6.83 0.02 3 - 105 25 TYR HE2 H 6.83 0.02 3 - 106 25 TYR C C 177.01 0.10 1 - 107 25 TYR CA C 59.23 0.10 1 - 108 25 TYR CB C 38.59 0.10 1 - 109 25 TYR N N 118.59 0.10 1 - 110 26 LEU H H 8.10 0.02 1 - 111 26 LEU HA H 4.20 0.02 1 - 112 26 LEU HB2 H 1.60 0.02 2 - 113 26 LEU HB3 H 1.55 0.02 2 - 114 26 LEU HD1 H 0.90 0.02 2 - 115 26 LEU HD2 H 0.86 0.02 2 - 116 26 LEU C C 178.84 0.10 1 - 117 26 LEU CA C 56.34 0.10 1 - 118 26 LEU CB C 42.37 0.10 1 - 119 26 LEU CD1 C 25.39 0.10 2 - 120 26 LEU CD2 C 24.01 0.10 2 - 121 26 LEU N N 121.00 0.10 1 - 122 27 THR H H 8.08 0.02 1 - 123 27 THR HA H 4.19 0.02 1 - 124 27 THR HB H 4.41 0.02 1 - 125 27 THR HG2 H 1.26 0.02 2 - 126 27 THR C C 176.00 0.10 1 - 127 27 THR CA C 63.67 0.10 1 - 128 27 THR CB C 70.04 0.10 1 - 129 27 THR CG2 C 22.20 0.10 1 - 130 27 THR N N 114.17 0.10 1 - 131 28 GLU H H 8.53 0.02 1 - 132 28 GLU HA H 4.15 0.02 1 - 133 28 GLU HB2 H 2.06 0.02 2 - 134 28 GLU HB3 H 2.06 0.02 2 - 135 28 GLU HG2 H 2.33 0.02 2 - 136 28 GLU HG3 H 2.33 0.02 2 - 137 28 GLU C C 178.58 0.10 1 - 138 28 GLU CA C 58.96 0.10 1 - 139 28 GLU CB C 29.51 0.10 1 - 140 28 GLU CG C 36.27 0.10 1 - 141 28 GLU N N 121.72 0.10 1 - 142 29 ARG H H 8.35 0.02 1 - 143 29 ARG HA H 4.12 0.02 1 - 144 29 ARG HB2 H 1.81 0.02 2 - 145 29 ARG HB3 H 1.81 0.02 2 - 146 29 ARG HD2 H 3.16 0.02 2 - 147 29 ARG HD3 H 3.16 0.02 2 - 148 29 ARG HE H 7.28 0.02 1 - 149 29 ARG HG2 H 1.64 0.02 2 - 150 29 ARG HG3 H 1.58 0.02 2 - 151 29 ARG C C 178.77 0.10 1 - 152 29 ARG CA C 58.56 0.10 1 - 153 29 ARG CB C 30.33 0.10 1 - 154 29 ARG N N 119.23 0.10 1 - 155 30 ARG H H 8.10 0.02 1 - 156 30 ARG HA H 4.21 0.02 1 - 157 30 ARG HB2 H 1.96 0.02 2 - 158 30 ARG HB3 H 1.91 0.02 2 - 159 30 ARG HD2 H 3.18 0.02 2 - 160 30 ARG HD3 H 3.18 0.02 2 - 161 30 ARG HE H 7.38 0.02 1 - 162 30 ARG HG2 H 1.71 0.02 2 - 163 30 ARG HG3 H 1.62 0.02 2 - 164 30 ARG C C 178.29 0.10 1 - 165 30 ARG CA C 57.89 0.10 1 - 166 30 ARG CB C 30.06 0.10 1 - 167 30 ARG N N 119.71 0.10 1 - 168 31 ARG H H 8.43 0.02 1 - 169 31 ARG HA H 3.99 0.02 1 - 170 31 ARG HB2 H 1.94 0.02 2 - 171 31 ARG HB3 H 1.90 0.02 2 - 172 31 ARG HD2 H 3.18 0.02 2 - 173 31 ARG HD3 H 3.18 0.02 2 - 174 31 ARG HE H 7.58 0.02 1 - 175 31 ARG HG2 H 1.71 0.02 2 - 176 31 ARG HG3 H 1.58 0.02 2 - 177 31 ARG C C 178.55 0.10 1 - 178 31 ARG CA C 59.31 0.10 1 - 179 31 ARG CB C 30.51 0.10 1 - 180 31 ARG N N 119.78 0.10 1 - 181 32 GLN H H 8.30 0.02 1 - 182 32 GLN HA H 4.13 0.02 1 - 183 32 GLN HB2 H 2.15 0.02 2 - 184 32 GLN HB3 H 2.15 0.02 2 - 185 32 GLN HE21 H 7.71 0.02 2 - 186 32 GLN HE22 H 6.93 0.02 2 - 187 32 GLN HG2 H 2.41 0.02 2 - 188 32 GLN HG3 H 2.51 0.02 2 - 189 32 GLN C C 178.22 0.10 1 - 190 32 GLN CA C 58.11 0.10 1 - 191 32 GLN CB C 28.84 0.10 1 - 192 32 GLN CG C 34.13 0.10 1 - 193 32 GLN N N 118.41 0.10 1 - 194 33 GLN H H 8.20 0.02 1 - 195 33 GLN HA H 4.17 0.02 1 - 196 33 GLN HB2 H 2.15 0.02 2 - 197 33 GLN HB3 H 2.15 0.02 2 - 198 33 GLN HE21 H 6.83 0.02 2 - 199 33 GLN HE22 H 7.71 0.02 2 - 200 33 GLN HG2 H 2.48 0.02 2 - 201 33 GLN HG3 H 2.33 0.02 2 - 202 33 GLN C C 178.00 0.10 1 - 203 33 GLN CA C 58.12 0.10 1 - 204 33 GLN CB C 28.91 0.10 1 - 205 33 GLN CG C 33.95 0.10 1 - 206 33 GLN N N 120.23 0.10 1 - 207 33 GLN NE2 N 112.12 0.10 1 - 208 34 LEU H H 8.39 0.02 1 - 209 34 LEU HA H 4.12 0.02 1 - 210 34 LEU HB2 H 1.73 0.02 2 - 211 34 LEU HB3 H 1.39 0.02 2 - 212 34 LEU HD1 H 0.66 0.02 2 - 213 34 LEU HD2 H 0.58 0.02 2 - 214 34 LEU HG H 1.59 0.02 1 - 215 34 LEU C C 179.07 0.10 1 - 216 34 LEU CA C 57.11 0.10 1 - 217 34 LEU CB C 42.39 0.10 1 - 218 34 LEU CD1 C 25.83 0.10 2 - 219 34 LEU CD2 C 23.02 0.10 2 - 220 34 LEU N N 120.37 0.10 1 - 221 35 SER H H 8.24 0.02 1 - 222 35 SER HA H 4.34 0.02 1 - 223 35 SER HB2 H 3.96 0.02 2 - 224 35 SER HB3 H 3.91 0.02 2 - 225 35 SER C C 176.72 0.10 1 - 226 35 SER CA C 60.69 0.10 1 - 227 35 SER CB C 63.72 0.10 1 - 228 35 SER N N 113.51 0.10 1 - 229 36 SER H H 8.24 0.02 1 - 230 36 SER HA H 4.36 0.02 1 - 231 36 SER HB2 H 3.91 0.02 2 - 232 36 SER HB3 H 3.91 0.02 2 - 233 36 SER C C 176.16 0.10 1 - 234 36 SER CA C 60.43 0.10 1 - 235 36 SER CB C 63.78 0.10 1 - 236 36 SER N N 115.59 0.10 1 - 237 37 GLU H H 8.43 0.02 1 - 238 37 GLU HA H 4.22 0.02 1 - 239 37 GLU HB2 H 2.05 0.02 2 - 240 37 GLU HB3 H 2.05 0.02 2 - 241 37 GLU HG2 H 2.23 0.02 2 - 242 37 GLU HG3 H 2.37 0.02 2 - 243 37 GLU C C 178.02 0.10 1 - 244 37 GLU CA C 58.04 0.10 1 - 245 37 GLU CB C 30.15 0.10 1 - 246 37 GLU CG C 36.50 0.10 1 - 247 37 GLU N N 120.71 0.10 1 - 248 38 LEU H H 7.88 0.02 1 - 249 38 LEU HA H 4.34 0.02 1 - 250 38 LEU HB2 H 1.72 0.02 2 - 251 38 LEU HB3 H 1.50 0.02 2 - 252 38 LEU HD1 H 0.68 0.02 2 - 253 38 LEU HD2 H 0.79 0.02 2 - 254 38 LEU HG H 1.59 0.02 1 - 255 38 LEU C C 178.53 0.10 1 - 256 38 LEU CA C 55.64 0.10 1 - 257 38 LEU CB C 42.74 0.10 1 - 258 38 LEU CD1 C 25.44 0.10 2 - 259 38 LEU CD2 C 23.18 0.10 2 - 260 38 LEU N N 117.57 0.10 1 - 261 39 GLY H H 7.94 0.02 1 - 262 39 GLY HA2 H 3.94 0.02 2 - 263 39 GLY HA3 H 3.94 0.02 2 - 264 39 GLY C C 175.01 0.10 1 - 265 39 GLY CA C 46.32 0.10 1 - 266 39 GLY N N 107.81 0.10 1 - 267 40 LEU H H 7.71 0.02 1 - 268 40 LEU HA H 4.43 0.02 1 - 269 40 LEU HB2 H 1.49 0.02 2 - 270 40 LEU HB3 H 1.49 0.02 2 - 271 40 LEU HD1 H 0.68 0.02 2 - 272 40 LEU HD2 H 0.73 0.02 2 - 273 40 LEU C C 177.71 0.10 1 - 274 40 LEU CA C 55.10 0.10 1 - 275 40 LEU CB C 43.20 0.10 1 - 276 40 LEU CD1 C 25.69 0.10 2 - 277 40 LEU CD2 C 22.71 0.10 2 - 278 40 LEU N N 118.76 0.10 1 - 279 41 ASN H H 8.65 0.02 1 - 280 41 ASN HA H 4.71 0.02 1 - 281 41 ASN HB2 H 2.90 0.02 2 - 282 41 ASN HB3 H 3.15 0.02 2 - 283 41 ASN HD21 H 7.00 0.02 2 - 284 41 ASN HD22 H 7.60 0.02 2 - 285 41 ASN C C 175.94 0.10 1 - 286 41 ASN CA C 52.45 0.10 1 - 287 41 ASN CB C 38.80 0.10 1 - 288 41 ASN N N 118.60 0.10 1 - 289 42 GLU H H 8.57 0.02 1 - 290 42 GLU HA H 3.99 0.02 1 - 291 42 GLU HB2 H 2.05 0.02 2 - 292 42 GLU HB3 H 2.05 0.02 2 - 293 42 GLU HG2 H 2.32 0.02 2 - 294 42 GLU HG3 H 2.37 0.02 2 - 295 42 GLU C C 178.55 0.10 1 - 296 42 GLU CA C 59.82 0.10 1 - 297 42 GLU CB C 29.85 0.10 1 - 298 42 GLU CG C 36.50 0.10 1 - 299 42 GLU N N 117.89 0.10 1 - 300 43 ALA H H 8.31 0.02 1 - 301 43 ALA HA H 4.17 0.02 1 - 302 43 ALA HB H 1.48 0.02 2 - 303 43 ALA C C 180.88 0.10 1 - 304 43 ALA CA C 55.12 0.10 1 - 305 43 ALA CB C 18.58 0.10 1 - 306 43 ALA N N 121.96 0.10 1 - 307 44 GLN H H 8.46 0.02 1 - 308 44 GLN HA H 4.10 0.02 1 - 309 44 GLN HB2 H 2.25 0.02 2 - 310 44 GLN HB3 H 2.02 0.02 2 - 311 44 GLN HE21 H 7.55 0.02 2 - 312 44 GLN HE22 H 6.91 0.02 2 - 313 44 GLN HG2 H 2.38 0.02 2 - 314 44 GLN HG3 H 2.58 0.02 2 - 316 44 GLN CA C 58.06 0.10 1 - 317 44 GLN CB C 29.57 0.10 1 - 318 44 GLN CG C 34.43 0.10 1 - 319 44 GLN N N 117.11 0.10 1 - 320 45 ILE H H 8.54 0.02 1 - 321 45 ILE HA H 3.83 0.02 1 - 322 45 ILE HB H 1.93 0.02 1 - 323 45 ILE HD1 H 0.73 0.02 2 - 324 45 ILE HG12 H 1.63 0.02 1 - 325 45 ILE HG13 H 0.99 0.02 1 - 326 45 ILE HG2 H 0.99 0.02 2 - 330 45 ILE CD1 C 13.60 0.10 1 - 331 45 ILE CG1 C 29.79 0.10 1 - 332 45 ILE CG2 C 18.17 0.10 1 - 334 46 LYS H H 7.92 0.02 1 - 335 46 LYS HA H 4.21 0.02 1 - 336 46 LYS HB2 H 1.92 0.02 2 - 337 46 LYS HB3 H 1.92 0.02 2 - 338 46 LYS HD2 H 1.71 0.02 2 - 339 46 LYS HD3 H 1.71 0.02 2 - 340 46 LYS HE2 H 2.96 0.02 2 - 341 46 LYS HE3 H 2.96 0.02 2 - 342 46 LYS HG2 H 1.41 0.02 2 - 343 46 LYS HG3 H 1.61 0.02 2 - 347 46 LYS CD C 29.80 0.10 1 - 348 46 LYS CE C 42.38 0.10 1 - 350 47 ILE H H 7.60 0.02 1 - 351 47 ILE HA H 3.90 0.02 1 - 352 47 ILE HB H 1.93 0.02 1 - 353 47 ILE HD1 H 0.88 0.02 2 - 354 47 ILE HG12 H 1.63 0.02 1 - 355 47 ILE HG13 H 1.25 0.02 1 - 356 47 ILE HG2 H 0.92 0.02 2 - 360 47 ILE CD1 C 13.03 0.10 1 - 361 47 ILE CG1 C 28.95 0.10 1 - 362 47 ILE CG2 C 17.73 0.10 1 - 364 48 TRP H H 8.35 0.02 1 - 365 48 TRP HA H 4.27 0.02 1 - 366 48 TRP HB2 H 3.39 0.02 2 - 367 48 TRP HB3 H 3.21 0.02 2 - 368 48 TRP HD1 H 6.93 0.02 1 - 369 48 TRP HE1 H 10.16 0.02 1 - 370 48 TRP HE3 H 7.21 0.02 1 - 371 48 TRP HH2 H 7.12 0.02 1 - 372 48 TRP HZ2 H 7.40 0.02 1 - 373 48 TRP HZ3 H 6.90 0.02 1 - 378 48 TRP NE1 N 129.42 0.10 1 - 379 49 PHE H H 8.52 0.02 1 - 380 49 PHE HA H 4.25 0.02 1 - 381 49 PHE HB2 H 3.23 0.02 2 - 382 49 PHE HB3 H 3.16 0.02 2 - 383 49 PHE HD1 H 7.41 0.02 3 - 384 49 PHE HD2 H 7.41 0.02 3 - 385 49 PHE HE1 H 7.37 0.02 3 - 386 49 PHE HE2 H 7.37 0.02 3 - 387 49 PHE HZ H 7.29 0.02 1 - 392 50 GLN H H 8.19 0.02 1 - 393 50 GLN HA H 4.08 0.02 1 - 394 50 GLN HB2 H 2.20 0.02 2 - 395 50 GLN HB3 H 2.15 0.02 2 - 396 50 GLN HE21 H 7.65 0.02 2 - 397 50 GLN HE22 H 7.00 0.02 2 - 398 50 GLN HG2 H 2.49 0.02 2 - 399 50 GLN HG3 H 2.43 0.02 2 - 403 50 GLN CG C 34.18 0.10 1 - 405 51 ASN H H 8.36 0.02 1 - 406 51 ASN HA H 4.55 0.02 1 - 407 51 ASN HB2 H 2.77 0.02 2 - 408 51 ASN HB3 H 2.77 0.02 2 - 409 51 ASN HD21 H 7.67 0.02 2 - 410 51 ASN HD22 H 7.02 0.02 2 - 415 52 LYS H H 7.96 0.02 1 - 416 52 LYS HA H 4.05 0.02 1 - 417 52 LYS HB2 H 1.69 0.02 2 - 418 52 LYS HB3 H 1.52 0.02 2 - 419 52 LYS HD2 H 1.42 0.02 2 - 420 52 LYS HD3 H 1.42 0.02 2 - 421 52 LYS HE2 H 2.71 0.02 2 - 422 52 LYS HE3 H 2.80 0.02 2 - 423 52 LYS HG2 H 1.16 0.02 2 - 424 52 LYS HG3 H 1.16 0.02 2 - 428 52 LYS CD C 29.12 0.10 1 - 429 52 LYS CE C 42.27 0.10 1 - 430 52 LYS CG C 24.66 0.10 1 - 432 53 ARG H H 8.03 0.02 1 - 433 53 ARG HA H 4.17 0.02 1 - 434 53 ARG HB2 H 1.82 0.02 2 - 435 53 ARG HB3 H 1.74 0.02 2 - 436 53 ARG HD2 H 3.13 0.02 2 - 437 53 ARG HD3 H 3.13 0.02 2 - 438 53 ARG HG2 H 1.63 0.02 2 - 439 53 ARG HG3 H 1.58 0.02 2 - 444 54 ALA H H 8.08 0.02 1 - 445 54 ALA HA H 4.24 0.02 1 - 446 54 ALA HB H 1.41 0.02 2 - 451 55 LYS H H 8.20 0.02 1 - 452 55 LYS HA H 4.27 0.02 1 - 453 55 LYS HB2 H 1.83 0.02 2 - 454 55 LYS HB3 H 1.76 0.02 2 - 455 55 LYS HD2 H 1.67 0.02 2 - 456 55 LYS HD3 H 1.67 0.02 2 - 457 55 LYS HE2 H 2.99 0.02 2 - 458 55 LYS HE3 H 2.99 0.02 2 - 459 55 LYS HG2 H 1.49 0.02 2 - 460 55 LYS HG3 H 1.49 0.02 2 - 464 55 LYS CE C 42.37 0.10 1 - 466 56 ILE H H 8.14 0.02 1 - 467 56 ILE HA H 4.10 0.02 1 - 468 56 ILE HB H 1.84 0.02 1 - 469 56 ILE HD1 H 0.86 0.02 2 - 470 56 ILE HG12 H 1.20 0.02 1 - 471 56 ILE HG13 H 1.50 0.02 1 - 472 56 ILE HG2 H 0.90 0.02 2 - 476 56 ILE CD1 C 13.10 0.10 1 - 477 56 ILE CG1 C 27.73 0.10 1 - 478 56 ILE CG2 C 17.68 0.10 1 - 480 57 LYS H H 8.53 0.02 1 - 481 57 LYS HA H 4.33 0.02 1 - 482 57 LYS HB2 H 1.84 0.02 2 - 483 57 LYS HB3 H 1.77 0.02 2 - 484 57 LYS HD2 H 1.70 0.02 2 - 485 57 LYS HD3 H 1.70 0.02 2 - 486 57 LYS HG2 H 1.46 0.02 2 - 487 57 LYS HG3 H 1.46 0.02 2 - 492 58 LYS H H 8.60 0.02 1 - 493 58 LYS HA H 4.36 0.02 1 - 494 58 LYS HB2 H 1.79 0.02 2 - 495 58 LYS HB3 H 1.89 0.02 2 - 496 58 LYS HD2 H 1.69 0.02 2 - 497 58 LYS HD3 H 1.69 0.02 2 - 498 58 LYS HG2 H 1.48 0.02 2 - 499 58 LYS HG3 H 1.48 0.02 2 - 504 59 SER H H 8.15 0.02 1 - 505 59 SER HA H 4.27 0.02 1 - 506 59 SER HB2 H 3.86 0.02 2 - 507 59 SER HB3 H 3.86 0.02 2 - - stop_ - -save_ - - -save_coupling_constant_list_1 - _Saveframe_category coupling_constants - - - loop_ - _Sample_label - - $sample - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Spectrometer_frequency_1H ? - _Mol_system_component_name homeobox - - loop_ - _Coupling_constant_ID - _Coupling_constant_code - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_name - _Coupling_constant_value - _Coupling_constant_min_value - _Coupling_constant_max_value - _Coupling_constant_value_error - - 1 3JHNHA 2 LYS H 2 LYS HA 6.3 ? ? 0.5 - 2 3JHNHA 3 ARG H 3 ARG HA 6.9 ? ? 0.5 - 3 3JHNHA 4 GLU H 4 GLU HA 7.3 ? ? 0.5 - 4 3JHNHA 5 PHE H 5 PHE HA 7.6 ? ? 0.5 - 5 3JHNHA 6 ASN H 6 ASN HA 7.3 ? ? 0.5 - 6 3JHNHA 7 GLU H 7 GLU HA 5.8 ? ? 0.5 - 7 3JHNHA 8 ASN H 8 ASN HA 6.7 ? ? 0.5 - 8 3JHNHA 9 ARG H 9 ARG HA 6.0 ? ? 0.5 - 9 3JHNHA 10 TYR H 10 TYR HA 6.4 ? ? 0.5 - 10 3JHNHA 11 LEU H 11 LEU HA 6.6 ? ? 0.5 - 11 3JHNHA 12 THR H 12 THR HA 6.8 ? ? 0.5 - 12 3JHNHA 13 GLU H 13 GLU HA 6.2 ? ? 0.5 - 13 3JHNHA 14 ARG H 14 ARG HA 5.1 ? ? 0.5 - 14 3JHNHA 15 ARG H 15 ARG HA 6.1 ? ? 0.5 - 15 3JHNHA 16 ARG H 16 ARG HA 4.7 ? ? 0.5 - 16 3JHNHA 17 GLN H 17 GLN HA 5.7 ? ? 0.5 - 17 3JHNHA 18 GLN H 18 GLN HA 6.0 ? ? 0.5 - 18 3JHNHA 19 LEU H 19 LEU HA 5.5 ? ? 0.5 - 19 3JHNHA 20 SER H 20 SER HA 5.5 ? ? 0.5 - 20 3JHNHA 21 SER H 21 SER HA 6.5 ? ? 0.5 - 21 3JHNHA 22 GLU H 22 GLU HA 6.9 ? ? 0.5 - 22 3JHNHA 23 LEU H 23 LEU HA 7.1 ? ? 0.5 - 23 3JHNHA 24 GLY H 24 GLY HA 8.1 ? ? 0.5 - 24 3JHNHA 25 LEU H 25 LEU HA 7.0 ? ? 0.5 - 25 3JHNHA 26 ASN H 26 ASN HA 8.4 ? ? 0.5 - 26 3JHNHA 27 GLU H 27 GLU HA 3.4 ? ? 0.5 - 27 3JHNHA 28 ALA H 28 ALA HA 5.5 ? ? 0.5 - 28 3JHNHA 29 GLN H 29 GLN HA 5.9 ? ? 0.5 - 29 3JHNHA 30 ILE H 30 ILE HA 5.4 ? ? 0.5 - 30 3JHNHA 31 LYS H 31 LYS HA 4.5 ? ? 0.5 - 31 3JHNHA 32 ILE H 32 ILE HA 6.3 ? ? 0.5 - 32 3JHNHA 33 TRP H 33 TRP HA 4.6 ? ? 0.5 - 33 3JHNHA 34 PHE H 34 PHE HA 5.9 ? ? 0.5 - 34 3JHNHA 35 GLN H 35 GLN HA 6.1 ? ? 0.5 - 35 3JHNHA 36 ASN H 36 ASN HA 6.3 ? ? 0.5 - 36 3JHNHA 37 LYS H 37 LYS HA 6.6 ? ? 0.5 - 37 3JHNHA 38 ARG H 38 ARG HA 7.0 ? ? 0.5 - 38 3JHNHA 39 ALA H 39 ALA HA 5.7 ? ? 0.5 - 39 3JHNHA 40 LYS H 40 LYS HA 7.4 ? ? 0.5 - 40 3JHNHA 41 ILE H 41 ILE HA 8.5 ? ? 0.5 - 41 3JHNHA 42 LYS H 42 LYS HA 7.5 ? ? 0.5 - 42 3JHNHA 43 LYS H 43 LYS HA 7.6 ? ? 0.5 - 43 3JHNHA 44 SER H 44 SER HA 8.5 ? ? 0.5 - 44 1JHNN 2 LYS H 2 LYS N 93.6 ? ? 0.1 - 45 1JHNN 3 ARG H 3 ARG N 93.5 ? ? 0.1 - 46 1JHNN 4 GLU H 4 GLU N 93.3 ? ? 0.1 - 47 1JHNN 5 PHE H 5 PHE N 93.3 ? ? 0.1 - 48 1JHNN 6 ASN H 6 ASN N 93.7 ? ? 0.1 - 49 1JHNN 7 GLU H 7 GLU N 93.5 ? ? 0.1 - 50 1JHNN 8 ASN H 8 ASN N 93.8 ? ? 0.1 - 51 1JHNN 9 ARG H 9 ARG N 93.7 ? ? 0.1 - 52 1JHNN 10 TYR H 10 TYR N 93.5 ? ? 0.1 - 53 1JHNN 11 LEU H 11 LEU N 93.7 ? ? 0.1 - 54 1JHNN 12 THR H 12 THR N 93.4 ? ? 0.1 - 55 1JHNN 13 GLU H 13 GLU N 93.7 ? ? 0.1 - 56 1JHNN 14 ARG H 14 ARG N 93.8 ? ? 0.1 - 57 1JHNN 15 ARG H 15 ARG N 94.0 ? ? 0.1 - 58 1JHNN 16 ARG H 16 ARG N 93.9 ? ? 0.1 - 59 1JHNN 17 GLN H 17 GLN N 93.9 ? ? 0.1 - 60 1JHNN 18 GLN H 18 GLN N 93.8 ? ? 0.1 - 61 1JHNN 19 LEU H 19 LEU N 94.1 ? ? 0.1 - 62 1JHNN 20 SER H 20 SER N 93.7 ? ? 0.1 - 63 1JHNN 21 SER H 21 SER N 93.7 ? ? 0.1 - 64 1JHNN 22 GLU H 22 GLU N 93.5 ? ? 0.1 - 65 1JHNN 23 LEU H 23 LEU N 93.4 ? ? 0.1 - 66 1JHNN 24 GLY H 24 GLY N 94.5 ? ? 0.1 - 67 1JHNN 25 LEU H 25 LEU N 93.5 ? ? 0.1 - 68 1JHNN 26 ASN H 26 ASN N 93.8 ? ? 0.1 - 69 1JHNN 27 GLU H 27 GLU N 93.2 ? ? 0.1 - 70 1JHNN 28 ALA H 28 ALA N 94.6 ? ? 0.1 - 71 1JHNN 29 GLN H 29 GLN N 94.1 ? ? 0.1 - 72 1JHNN 30 ILE H 30 ILE N 93.8 ? ? 0.1 - 73 1JHNN 31 LYS H 31 LYS N 93.9 ? ? 0.1 - 74 1JHNN 32 ILE H 32 ILE N 93.1 ? ? 0.1 - 75 1JHNN 33 TRP H 33 TRP N 93.7 ? ? 0.1 - 76 1JHNN 34 PHE H 34 PHE N 94.3 ? ? 0.1 - 77 1JHNN 35 GLN H 35 GLN N 94.0 ? ? 0.1 - 78 1JHNN 36 ASN H 36 ASN N 94.1 ? ? 0.1 - 79 1JHNN 37 LYS H 37 LYS N 93.8 ? ? 0.1 - 80 1JHNN 38 ARG H 38 ARG N 93.8 ? ? 0.1 - 81 1JHNN 39 ALA H 39 ALA N 94.1 ? ? 0.1 - 82 1JHNN 40 LYS H 40 LYS N 93.5 ? ? 0.1 - 83 1JHNN 41 ILE H 41 ILE N 93.2 ? ? 0.1 - 84 1JHNN 42 LYS H 42 LYS N 93.7 ? ? 0.1 - 85 1JHNN 43 LYS H 43 LYS N 93.3 ? ? 0.1 - 86 1JHNN 44 SER H 44 SER N 92.8 ? ? 0.1 - - stop_ - -save_ - - -save_RDC_list_1 - _Saveframe_category residual_dipolar_couplings - - - loop_ - _Sample_label - - $sample - - stop_ - - _Sample_conditions_label $sample_conditions_1 - _Spectrometer_frequency_1H 500 - - loop_ - _Residual_dipolar_coupling_ID - _Atom_one_residue_seq_code - _Atom_one_residue_label - _Atom_one_atom_name - _Atom_two_residue_seq_code - _Atom_two_residue_label - _Atom_two_atom_name - _Residual_dipolar_coupling_value - _Software_label - _Atom_one_mol_system_component_name - _Atom_two_mol_system_component_name - _Residual_dipolar_coupling_min_value - _Residual_dipolar_coupling_max_value - - 1DHNN 2 LYS H 2 LYS N 2.5 $Sparky ? ? . . - 1DHNN 3 ARG H 3 ARG N 4.5 $Sparky ? ? . . - 1DHNN 4 GLU H 4 GLU N 4.6 $Sparky ? ? . . - 1DHNN 5 PHE H 5 PHE N 1.6 $Sparky ? ? . . - 1DHNN 6 ASN H 6 ASN N 1.1 $Sparky ? ? . . - 1DHNN 7 GLU H 7 GLU N -0.4 $Sparky ? ? . . - 1DHNN 8 ASN H 8 ASN N -0.4 $Sparky ? ? . . - 1DHNN 9 ARG H 9 ARG N -3.0 $Sparky ? ? . . - 1DHNN 10 TYR H 10 TYR N -5.8 $Sparky ? ? . . - 1DHNN 11 LEU H 11 LEU N -5.8 $Sparky ? ? . . - 1DHNN 12 THR H 12 THR N -1.8 $Sparky ? ? . . - 1DHNN 13 GLU H 13 GLU N 1.4 $Sparky ? ? . . - 1DHNN 14 ARG H 14 ARG N -2.6 $Sparky ? ? . . - 1DHNN 15 ARG H 15 ARG N -2.5 $Sparky ? ? . . - 1DHNN 16 ARG H 16 ARG N 0.3 $Sparky ? ? . . - 1DHNN 17 GLN H 17 GLN N 0.2 $Sparky ? ? . . - 1DHNN 18 GLN H 18 GLN N -1.8 $Sparky ? ? . . - 1DHNN 19 LEU H 19 LEU N 1.0 $Sparky ? ? . . - 1DHNN 20 SER H 20 SER N 2.7 $Sparky ? ? . . - 1DHNN 21 SER H 21 SER N 0.3 $Sparky ? ? . . - 1DHNN 22 GLU H 22 GLU N 0.1 $Sparky ? ? . . - 1DHNN 23 LEU H 23 LEU N 2.4 $Sparky ? ? . . - 1DHNN 24 GLY H 24 GLY N 3.1 $Sparky ? ? . . - 1DHNN 25 LEU H 25 LEU N 1.3 $Sparky ? ? . . - 1DHNN 26 ASN H 26 ASN N 3.2 $Sparky ? ? . . - 1DHNN 27 GLU H 27 GLU N -8.6 $Sparky ? ? . . - 1DHNN 28 ALA H 28 ALA N -7.9 $Sparky ? ? . . - 1DHNN 29 GLN H 29 GLN N -10.8 $Sparky ? ? . . - 1DHNN 30 ILE H 30 ILE N -8.7 $Sparky ? ? . . - 1DHNN 31 LYS H 31 LYS N -7.2 $Sparky ? ? . . - 1DHNN 32 ILE H 32 ILE N -8.5 $Sparky ? ? . . - 1DHNN 33 TRP H 33 TRP N -11.4 $Sparky ? ? . . - 1DHNN 34 PHE H 34 PHE N -9.5 $Sparky ? ? . . - 1DHNN 35 GLN H 35 GLN N -7.4 $Sparky ? ? . . - 1DHNN 36 ASN H 36 ASN N -8.1 $Sparky ? ? . . - 1DHNN 37 LYS H 37 LYS N -5.3 $Sparky ? ? . . - 1DHNN 38 ARG H 38 ARG N -1.4 $Sparky ? ? . . - 1DHNN 39 ALA H 39 ALA N -1.3 $Sparky ? ? . . - 1DHNN 40 LYS H 40 LYS N 1.8 $Sparky ? ? . . - 1DHNN 41 ILE H 41 ILE N 3.0 $Sparky ? ? . . - 1DHNN 42 LYS H 42 LYS N 5.6 $Sparky ? ? . . - 1DHNN 43 LYS H 43 LYS N 6.7 $Sparky ? ? . . - 1DHNN 44 SER H 44 SER N 3.2 $Sparky ? ? . . - - stop_ - -save_ - diff --git a/train_model/shifts/bmr79.str.corr b/train_model/shifts/bmr79.str.corr deleted file mode 100644 index c747ca4..0000000 --- a/train_model/shifts/bmr79.str.corr +++ /dev/null @@ -1,867 +0,0 @@ -data_79 - -#Corrected using PDB structure: 1AG6_ -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 35 F HA 3.17 4.13 -# 37 H HA 5.99 5.25 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#0.01 N/A N/A N/A N/A 0.13 -# -#bmr79.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr79.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 N/A N/A N/A N/A +/-0.08 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.881 N/A N/A N/A N/A 0.655 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.148 N/A N/A N/A N/A 0.380 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -1H-NMR sequential assignments and cation-binding studies of spinach plastocyanin -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Driscoll Paul C. . - 2 Hill H. Allen.O. . - 3 Redfield Christina . . - - stop_ - - _BMRB_accession_number 79 - _BMRB_flat_file_name bmr79.str - _Entry_type revision - _Submission_date 1995-07-31 - _Accession_date 1996-03-25 - _Entry_origination BMRB - _NMR_STAR_version 2.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 435 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' - 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' - 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full -; - Driscoll, Paul C., Hill, H. Allen O., Redfield, Christina, - "1H-NMR sequential assignments and cation-binding studies of spinach - plastocyanin," - Eur. J. Biochem. 170, 279-292 (1987). -; - _Citation_title -; -1H-NMR sequential assignments and cation-binding studies of spinach plastocyanin -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Driscoll Paul C. . - 2 Hill H. Allen.O. . - 3 Redfield Christina . . - - stop_ - - _Journal_abbreviation 'Eur. J. Biochem.' - _Journal_volume 170 - _Page_first 279 - _Page_last 292 - _Year 1987 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_plastocyanin - _Saveframe_category molecular_system - - _Mol_system_name plastocyanin - _Abbreviation_common ? - - loop_ - _Mol_system_component_name - _Mol_label - - plastocyanin $plastocyanin - - stop_ - - _System_physical_state ? - _System_oligomer_state ? - _System_paramagnetic ? - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 2PCF "A Chain A, The Complex Of Cytochrome F And Plastocyanin Determined With Paramagnetic Nmr. Based On The Structures Of Cytochrome F And Plastocyanin, 10 Structures" . - PDB 1AG6 "Plastocyanin From Spinach" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_plastocyanin - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common plastocyanin - _Abbreviation_common ? - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 99 - _Mol_residue_sequence -; -VEVLLGGGDGSLAFLPGDFS -VASGEEIVFKNNAGFPHNVV -FDEDEIPSGVDAAKISMSEE -DLLNAPGETYKVTLTEKGTY -KFYCSPHQGAGMVGKVTVN -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 VAL 2 GLU 3 VAL 4 LEU 5 LEU - 6 GLY 7 GLY 8 GLY 9 ASP 10 GLY - 11 SER 12 LEU 13 ALA 14 PHE 15 LEU - 16 PRO 17 GLY 18 ASP 19 PHE 20 SER - 21 VAL 22 ALA 23 SER 24 GLY 25 GLU - 26 GLU 27 ILE 28 VAL 29 PHE 30 LYS - 31 ASN 32 ASN 33 ALA 34 GLY 35 PHE - 36 PRO 37 HIS 38 ASN 39 VAL 40 VAL - 41 PHE 42 ASP 43 GLU 44 ASP 45 GLU - 46 ILE 47 PRO 48 SER 49 GLY 50 VAL - 51 ASP 52 ALA 53 ALA 54 LYS 55 ILE - 56 SER 57 MET 58 SER 59 GLU 60 GLU - 61 ASP 62 LEU 63 LEU 64 ASN 65 ALA - 66 PRO 67 GLY 68 GLU 69 THR 70 TYR - 71 LYS 72 VAL 73 THR 74 LEU 75 THR - 76 GLU 77 LYS 78 GLY 79 THR 80 TYR - 81 LYS 82 PHE 83 TYR 84 CYS 85 SER - 86 PRO 87 HIS 88 GLN 89 GLY 90 ALA - 91 GLY 92 MET 93 VAL 94 GLY 95 LYS - 96 VAL 97 THR 98 VAL 99 ASN - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 2PCF "A Chain A, The Complex Of Cytochrome F AndPlastocyanin Determined With Paramagnetic Nmr. Based OnThe Structures Of Cytochrome F And Plastocyanin, 10Structures" 100.00 99 100 100 7e-52 - PDB 1AG6 "Plastocyanin From Spinach" 100.00 99 99 99 5e-51 - PDB 1OOW "A Chain A, The Crystal Structure Of TheSpinach Plastocyanin Double Mutant G8dL12E GIVESINSIGHT INTO ITS LOW REACTIVITY Towards Photosystem 1And Cytochrome F" 100.00 99 98 98 3e-50 - EMBL CAA28398.1 "unnamed protein product [Spinaciaoleracea]" 58.93 168 100 100 7e-52 - PIR CUSP "plastocyanin precursor - spinach" 58.93 168 100 100 7e-52 - SWISS-PROT P00289 "PLAS_SPIOL Plastocyanin, chloroplast precursor" 58.93 168 100 100 7e-52 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Genus - _Species - _Strain - _Tissue - - $plastocyanin spinach ? Spinacia oleracea generic leaf - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - - $plastocyanin 'not available' - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - ? ? ? ? - - stop_ - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_condition_set_one - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 7.3 . na - temperature 308 . K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chem_shift_reference_par_set_one - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Chem_shift_units - _Chem_shift_value - - p-dioxane H ppm 3.74 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_assignment_data_set_one - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_one - - stop_ - - _Sample_conditions_label $sample_condition_set_one - _Chem_shift_reference_set_label $chem_shift_reference_par_set_one - _Mol_system_component_name 'plastocyanin' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 VAL HA H 3.81 . 1 - 2 1 VAL HB H 2.16 . 1 - 3 1 VAL HG1 H 0.71 . 2 - 4 1 VAL HG2 H 0.85 . 2 - 5 2 GLU H H 8.35 . 1 - 6 2 GLU HA H 5.09 . 1 - 7 2 GLU HB2 H 1.91 . 2 - 8 2 GLU HB3 H 2.43 . 2 - 9 3 VAL H H 9.03 . 1 - 10 3 VAL HA H 4.26 . 1 - 11 3 VAL HB H 1.48 . 1 - 12 3 VAL HG1 H 0.06 . 2 - 13 3 VAL HG2 H 1.10 . 2 - 14 4 LEU H H 8.97 . 1 - 15 4 LEU HA H 4.92 . 1 - 16 4 LEU HB2 H 2.06 . 1 - 17 4 LEU HB3 H 2.06 . 1 - 18 4 LEU HG H 1.84 . 1 - 19 4 LEU HD1 H 0.80 . 2 - 20 4 LEU HD2 H 0.91 . 2 - 21 5 LEU H H 8.56 . 1 - 22 5 LEU HA H 4.11 . 1 - 23 5 LEU HB2 H 2.09 . 1 - 24 5 LEU HB3 H 2.09 . 1 - 25 5 LEU HG H 1.46 . 1 - 26 5 LEU HD1 H 0.88 . 2 - 27 5 LEU HD2 H 0.72 . 2 - 28 6 GLY H H 8.15 . 1 - 29 6 GLY HA2 H 5.28 . 2 - 30 6 GLY HA3 H 3.88 . 2 - 31 7 GLY H H 8.71 . 1 - 32 7 GLY HA2 H 3.73 . 2 - 33 7 GLY HA3 H 4.31 . 2 - 34 8 GLY HA2 H 3.78 . 2 - 35 8 GLY HA3 H 3.86 . 2 - 36 9 ASP H H 8.20 . 1 - 37 9 ASP HA H 4.49 . 1 - 38 9 ASP HB2 H 2.61 . 2 - 39 9 ASP HB3 H 2.97 . 2 - 40 10 GLY H H 7.99 . 1 - 41 10 GLY HA2 H 3.47 . 2 - 42 10 GLY HA3 H 4.20 . 2 - 43 11 SER H H 7.64 . 1 - 44 11 SER HA H 4.05 . 1 - 45 11 SER HB2 H 3.71 . 2 - 46 11 SER HB3 H 3.84 . 2 - 47 12 LEU H H 6.64 . 1 - 48 12 LEU HA H 4.23 . 1 - 49 12 LEU HB2 H 1.71 . 1 - 50 12 LEU HB3 H 1.71 . 1 - 51 12 LEU HG H 1.56 . 1 - 52 12 LEU HD1 H 0.60 . 2 - 53 12 LEU HD2 H 0.30 . 2 - 54 13 ALA H H 6.67 . 1 - 55 13 ALA HA H 4.70 . 1 - 56 13 ALA HB H 1.19 . 1 - 57 14 PHE H H 8.79 . 1 - 58 14 PHE HA H 4.88 . 1 - 59 14 PHE HB2 H 2.83 . 2 - 60 14 PHE HB3 H 3.13 . 2 - 61 14 PHE HD1 H 7.11 . 1 - 62 14 PHE HD2 H 7.11 . 1 - 63 14 PHE HE1 H 7.06 . 1 - 64 14 PHE HE2 H 7.06 . 1 - 65 14 PHE HZ H 7.18 . 1 - 66 15 LEU H H 8.94 . 1 - 67 15 LEU HA H 5.00 . 1 - 68 15 LEU HB2 H 1.79 . 1 - 69 15 LEU HB3 H 1.79 . 1 - 70 15 LEU HG H 1.43 . 1 - 71 15 LEU HD1 H 0.78 . 2 - 72 15 LEU HD2 H 0.86 . 2 - 73 16 PRO HA H 4.98 . 1 - 74 17 GLY H H 7.96 . 1 - 75 17 GLY HA2 H 3.90 . 2 - 76 17 GLY HA3 H 4.52 . 2 - 77 18 ASP H H 7.35 . 1 - 78 18 ASP HA H 5.71 . 1 - 79 18 ASP HB2 H 2.61 . 2 - 80 18 ASP HB3 H 2.81 . 2 - 81 19 PHE H H 8.02 . 1 - 82 19 PHE HA H 5.21 . 1 - 83 19 PHE HB2 H 3.14 . 2 - 84 19 PHE HB3 H 3.26 . 2 - 85 19 PHE HD1 H 6.88 . 1 - 86 19 PHE HD2 H 6.88 . 1 - 87 19 PHE HE1 H 7.01 . 1 - 88 19 PHE HE2 H 7.01 . 1 - 89 19 PHE HZ H 6.68 . 1 - 90 20 SER H H 8.66 . 1 - 91 20 SER HA H 5.76 . 1 - 92 20 SER HB2 H 3.77 . 1 - 93 20 SER HB3 H 3.77 . 1 - 94 21 VAL H H 8.83 . 1 - 95 21 VAL HA H 4.67 . 1 - 96 21 VAL HB H 2.23 . 1 - 97 21 VAL HG1 H 0.75 . 2 - 98 21 VAL HG2 H 0.91 . 2 - 99 22 ALA H H 8.32 . 1 - 100 22 ALA HA H 4.77 . 1 - 101 22 ALA HB H 1.39 . 1 - 102 23 SER H H 8.48 . 1 - 103 23 SER HA H 3.88 . 1 - 104 23 SER HB2 H 3.73 . 2 - 105 23 SER HB3 H 3.78 . 2 - 106 24 GLY H H 8.78 . 1 - 107 24 GLY HA2 H 3.20 . 2 - 108 24 GLY HA3 H 4.30 . 2 - 109 25 GLU H H 8.07 . 1 - 110 25 GLU HA H 4.26 . 1 - 111 25 GLU HB2 H 2.23 . 1 - 112 25 GLU HB3 H 2.23 . 1 - 113 26 GLU H H 8.25 . 1 - 114 26 GLU HA H 4.28 . 1 - 115 26 GLU HB2 H 2.15 . 1 - 116 26 GLU HB3 H 2.15 . 1 - 117 27 ILE H H 9.00 . 1 - 118 27 ILE HA H 4.09 . 1 - 119 27 ILE HB H 1.64 . 1 - 120 27 ILE HG12 H 1.84 . 1 - 121 27 ILE HG13 H 1.84 . 1 - 122 27 ILE HG2 H -0.07 . 1 - 123 27 ILE HD1 H 0.75 . 1 - 124 28 VAL H H 8.36 . 1 - 125 28 VAL HA H 4.18 . 1 - 126 28 VAL HB H 1.98 . 1 - 127 28 VAL HG1 H 0.78 . 2 - 128 28 VAL HG2 H 0.83 . 2 - 129 29 PHE H H 9.26 . 1 - 130 29 PHE HA H 5.12 . 1 - 131 29 PHE HB2 H 2.82 . 2 - 132 29 PHE HB3 H 3.44 . 2 - 133 29 PHE HD1 H 7.18 . 1 - 134 29 PHE HD2 H 7.18 . 1 - 135 29 PHE HE1 H 6.68 . 1 - 136 29 PHE HE2 H 6.68 . 1 - 137 29 PHE HZ H 5.85 . 1 - 138 30 LYS H H 9.33 . 1 - 139 30 LYS HA H 4.77 . 1 - 140 30 LYS HB2 H 1.75 . 1 - 141 30 LYS HB3 H 1.75 . 1 - 142 31 ASN H H 9.02 . 1 - 143 31 ASN HA H 4.97 . 1 - 144 31 ASN HB2 H 2.73 . 2 - 145 31 ASN HB3 H 2.80 . 2 - 146 32 ASN H H 8.98 . 1 - 147 32 ASN HA H 5.23 . 1 - 148 32 ASN HB2 H 2.38 . 2 - 149 32 ASN HB3 H 3.52 . 2 - 150 33 ALA H H 8.97 . 1 - 151 33 ALA HA H 4.54 . 1 - 152 33 ALA HB H 1.36 . 1 - 153 34 GLY HA2 H 3.46 . 2 - 154 34 GLY HA3 H 3.60 . 2 - 155 35 PHE H H 5.73 . 1 - 156 35 PHE HA H 3.16 . 1 - 157 35 PHE HD1 H 6.73 . 1 - 158 35 PHE HD2 H 6.73 . 1 - 159 35 PHE HE1 H 7.26 . 1 - 160 35 PHE HE2 H 7.26 . 1 - 161 35 PHE HZ H 7.49 . 1 - 162 36 PRO HA H 5.11 . 1 - 163 37 HIS H H 7.55 . 1 - 164 37 HIS HA H 5.98 . 1 - 165 37 HIS HB2 H 2.70 . 2 - 166 37 HIS HB3 H 3.48 . 2 - 167 37 HIS HD2 H 7.59 . 1 - 168 37 HIS HE1 H 7.13 . 1 - 169 37 HIS HE2 H 11.58 . 1 - 170 38 ASN H H 10.13 . 1 - 171 38 ASN HA H 4.18 . 1 - 172 38 ASN HB2 H 3.15 . 2 - 173 38 ASN HB3 H 3.33 . 2 - 174 39 VAL H H 6.28 . 1 - 175 39 VAL HA H 4.06 . 1 - 176 39 VAL HB H 1.22 . 1 - 177 39 VAL HG1 H 0.38 . 2 - 178 39 VAL HG2 H 0.17 . 2 - 179 40 VAL H H 8.87 . 1 - 180 40 VAL HA H 3.93 . 1 - 181 40 VAL HB H 0.94 . 1 - 182 40 VAL HG1 H 0.61 . 2 - 183 40 VAL HG2 H 0.78 . 2 - 184 41 PHE H H 8.69 . 1 - 185 41 PHE HA H 4.67 . 1 - 186 41 PHE HB2 H 2.71 . 2 - 187 41 PHE HB3 H 2.91 . 2 - 188 41 PHE HD1 H 7.27 . 1 - 189 41 PHE HD2 H 7.27 . 1 - 190 41 PHE HE1 H 7.04 . 1 - 191 41 PHE HE2 H 7.04 . 1 - 192 41 PHE HZ H 6.67 . 1 - 193 42 ASP H H 8.46 . 1 - 194 42 ASP HA H 4.61 . 1 - 195 42 ASP HB2 H 2.39 . 2 - 196 42 ASP HB3 H 2.94 . 2 - 197 43 GLU H H 8.52 . 1 - 198 43 GLU HA H 4.00 . 1 - 199 44 ASP H H 8.52 . 1 - 200 44 ASP HA H 4.81 . 1 - 201 44 ASP HB2 H 2.68 . 2 - 202 44 ASP HB3 H 2.77 . 2 - 203 45 GLU H H 8.35 . 1 - 204 45 GLU HA H 4.58 . 1 - 205 46 ILE H H 7.14 . 1 - 206 46 ILE HA H 4.94 . 1 - 207 46 ILE HB H 1.66 . 1 - 208 46 ILE HG12 H 1.28 . 1 - 209 46 ILE HG13 H 1.28 . 1 - 210 46 ILE HG2 H 1.31 . 1 - 211 46 ILE HD1 H 0.78 . 1 - 212 47 PRO HD2 H 2.09 . 2 - 213 47 PRO HD3 H 2.56 . 2 - 214 48 SER H H 8.23 . 1 - 215 48 SER HA H 4.21 . 1 - 216 48 SER HB2 H 3.86 . 1 - 217 48 SER HB3 H 3.86 . 1 - 218 49 GLY H H 8.69 . 1 - 219 49 GLY HA2 H 3.68 . 2 - 220 49 GLY HA3 H 4.20 . 2 - 221 50 VAL H H 7.44 . 1 - 222 50 VAL HA H 3.91 . 1 - 223 50 VAL HB H 1.99 . 1 - 224 50 VAL HG1 H 0.83 . 2 - 225 50 VAL HG2 H 0.88 . 2 - 226 51 ASP HA H 4.82 . 1 - 227 51 ASP HB2 H 2.56 . 2 - 228 51 ASP HB3 H 2.83 . 2 - 229 52 ALA H H 9.29 . 1 - 230 52 ALA HA H 3.75 . 1 - 231 52 ALA HB H 1.49 . 1 - 232 53 ALA H H 8.47 . 1 - 233 53 ALA HA H 4.22 . 1 - 234 53 ALA HB H 1.54 . 1 - 235 54 LYS H H 7.43 . 1 - 236 54 LYS HA H 4.27 . 1 - 237 55 ILE H H 6.94 . 1 - 238 55 ILE HA H 4.51 . 1 - 239 55 ILE HB H 1.72 . 1 - 240 55 ILE HG12 H 1.23 . 1 - 241 55 ILE HG13 H 1.23 . 1 - 242 55 ILE HG2 H 0.66 . 1 - 243 55 ILE HD1 H -0.07 . 1 - 244 56 SER H H 7.28 . 1 - 245 56 SER HA H 4.89 . 1 - 246 56 SER HB2 H 3.85 . 2 - 247 56 SER HB3 H 4.43 . 2 - 248 56 SER HG H 5.92 . 1 - 249 57 MET H H 8.30 . 1 - 250 57 MET HA H 4.10 . 1 - 251 57 MET HB2 H 1.41 . 1 - 252 57 MET HB3 H 1.41 . 1 - 253 57 MET HE H 1.87 . 1 - 254 58 SER H H 8.60 . 1 - 255 58 SER HA H 4.37 . 1 - 256 58 SER HB2 H 3.88 . 2 - 257 58 SER HB3 H 3.97 . 2 - 258 59 GLU H H 8.57 . 1 - 259 59 GLU HA H 3.77 . 1 - 260 59 GLU HB2 H 2.06 . 1 - 261 59 GLU HB3 H 2.06 . 1 - 262 60 GLU H H 8.13 . 1 - 263 60 GLU HA H 4.17 . 1 - 264 60 GLU HB2 H 1.86 . 1 - 265 60 GLU HB3 H 1.86 . 1 - 266 61 ASP H H 8.27 . 1 - 267 61 ASP HA H 4.70 . 1 - 268 61 ASP HB2 H 2.62 . 2 - 269 61 ASP HB3 H 2.71 . 2 - 270 62 LEU H H 7.77 . 1 - 271 62 LEU HA H 4.57 . 1 - 272 62 LEU HB2 H 1.55 . 1 - 273 62 LEU HB3 H 1.55 . 1 - 274 62 LEU HG H 1.44 . 1 - 275 62 LEU HD1 H 0.60 . 2 - 276 62 LEU HD2 H 0.77 . 2 - 277 63 LEU H H 9.16 . 1 - 278 63 LEU HA H 4.45 . 1 - 279 63 LEU HB2 H 1.92 . 1 - 280 63 LEU HB3 H 1.92 . 1 - 281 63 LEU HG H 1.47 . 1 - 282 63 LEU HD1 H 0.66 . 2 - 283 63 LEU HD2 H 0.75 . 2 - 284 64 ASN H H 8.43 . 1 - 285 64 ASN HA H 4.64 . 1 - 286 64 ASN HB2 H 2.62 . 2 - 287 64 ASN HB3 H 2.69 . 2 - 288 65 ALA H H 8.15 . 1 - 289 65 ALA HA H 4.53 . 1 - 290 65 ALA HB H 1.36 . 1 - 291 66 PRO HA H 3.68 . 1 - 292 67 GLY H H 8.34 . 1 - 293 67 GLY HA2 H 3.53 . 2 - 294 67 GLY HA3 H 4.24 . 2 - 295 68 GLU H H 7.30 . 1 - 296 68 GLU HA H 4.25 . 1 - 297 68 GLU HB2 H 2.05 . 1 - 298 68 GLU HB3 H 2.05 . 1 - 299 69 THR H H 8.20 . 1 - 300 69 THR HA H 5.83 . 1 - 301 69 THR HB H 3.93 . 1 - 302 69 THR HG2 H 1.10 . 1 - 303 70 TYR H H 9.02 . 1 - 304 70 TYR HA H 4.92 . 1 - 305 70 TYR HB2 H 2.61 . 2 - 306 70 TYR HB3 H 3.36 . 2 - 307 70 TYR HD1 H 6.99 . 1 - 308 70 TYR HD2 H 6.99 . 1 - 309 70 TYR HE1 H 6.64 . 1 - 310 70 TYR HE2 H 6.64 . 1 - 311 71 LYS H H 7.68 . 1 - 312 71 LYS HA H 5.47 . 1 - 313 71 LYS HB2 H 1.51 . 1 - 314 71 LYS HB3 H 1.51 . 1 - 315 72 VAL H H 8.71 . 1 - 316 72 VAL HA H 4.39 . 1 - 317 72 VAL HB H 1.85 . 1 - 318 72 VAL HG1 H 0.97 . 2 - 319 72 VAL HG2 H 1.01 . 2 - 320 73 THR H H 8.12 . 1 - 321 73 THR HA H 4.49 . 1 - 322 73 THR HB H 3.78 . 1 - 323 73 THR HG2 H 0.82 . 1 - 324 74 LEU H H 8.85 . 1 - 325 74 LEU HA H 4.51 . 1 - 326 74 LEU HB2 H 1.54 . 1 - 327 74 LEU HB3 H 1.54 . 1 - 328 74 LEU HG H 1.26 . 1 - 329 74 LEU HD1 H 0.28 . 2 - 330 74 LEU HD2 H 0.21 . 2 - 331 75 THR H H 8.67 . 1 - 332 75 THR HA H 4.39 . 1 - 333 75 THR HB H 4.00 . 1 - 334 75 THR HG2 H 1.00 . 1 - 335 76 GLU HA H 4.26 . 1 - 336 77 LYS H H 8.60 . 1 - 337 77 LYS HA H 4.00 . 1 - 338 77 LYS HB2 H 1.76 . 1 - 339 77 LYS HB3 H 1.76 . 1 - 340 78 GLY H H 8.56 . 1 - 341 78 GLY HA2 H 3.84 . 2 - 342 78 GLY HA3 H 4.63 . 2 - 343 79 THR H H 8.31 . 1 - 344 79 THR HA H 5.12 . 1 - 345 79 THR HB H 3.88 . 1 - 346 79 THR HG2 H 1.20 . 1 - 347 80 TYR H H 9.58 . 1 - 348 80 TYR HA H 5.49 . 1 - 349 80 TYR HB2 H 3.00 . 2 - 350 80 TYR HB3 H 3.59 . 2 - 351 80 TYR HD1 H 7.10 . 1 - 352 80 TYR HD2 H 7.10 . 1 - 353 80 TYR HE1 H 6.52 . 1 - 354 80 TYR HE2 H 6.52 . 1 - 355 80 TYR HH H 10.13 . 1 - 356 81 LYS H H 8.25 . 1 - 357 81 LYS HA H 5.07 . 1 - 358 81 LYS HB2 H 1.84 . 2 - 359 81 LYS HB3 H 2.01 . 2 - 360 82 PHE H H 7.96 . 1 - 361 82 PHE HA H 5.31 . 1 - 362 82 PHE HB2 H 1.54 . 2 - 363 82 PHE HB3 H 1.83 . 2 - 364 82 PHE HD1 H 6.18 . 1 - 365 82 PHE HD2 H 6.18 . 1 - 366 82 PHE HE1 H 5.91 . 1 - 367 82 PHE HE2 H 5.91 . 1 - 368 82 PHE HZ H 6.93 . 1 - 369 83 TYR H H 9.39 . 1 - 370 83 TYR HA H 5.29 . 1 - 371 83 TYR HB2 H 3.04 . 2 - 372 83 TYR HB3 H 3.17 . 2 - 373 83 TYR HD1 H 6.52 . 1 - 374 83 TYR HD2 H 6.52 . 1 - 375 83 TYR HE1 H 6.63 . 1 - 376 83 TYR HE2 H 6.63 . 1 - 377 84 CYS H H 7.74 . 1 - 378 84 CYS HA H 5.36 . 1 - 379 84 CYS HB2 H 2.88 . 2 - 380 84 CYS HB3 H 3.21 . 2 - 381 85 SER H H 9.58 . 1 - 382 85 SER HA H 4.63 . 1 - 383 85 SER HB2 H 4.10 . 2 - 384 85 SER HB3 H 4.23 . 2 - 385 86 PRO HD2 H 3.31 . 2 - 386 86 PRO HD3 H 5.16 . 2 - 387 87 HIS H H 8.49 . 1 - 388 87 HIS HA H 5.16 . 1 - 389 87 HIS HB2 H 3.44 . 2 - 390 87 HIS HB3 H 3.86 . 2 - 391 87 HIS HD2 H 7.00 . 1 - 392 87 HIS HE1 H 7.66 . 1 - 393 88 GLN H H 8.48 . 1 - 394 88 GLN HA H 3.96 . 1 - 395 88 GLN HB2 H 2.19 . 2 - 396 88 GLN HB3 H 2.44 . 2 - 397 89 GLY HA2 H 3.83 . 2 - 398 89 GLY HA3 H 3.91 . 2 - 399 90 ALA H H 7.58 . 1 - 400 90 ALA HA H 4.60 . 1 - 401 90 ALA HB H 1.60 . 1 - 402 91 GLY H H 7.96 . 1 - 403 91 GLY HA2 H 3.81 . 2 - 404 91 GLY HA3 H 4.50 . 2 - 405 92 MET H H 7.64 . 1 - 406 92 MET HA H 4.59 . 1 - 407 92 MET HE H 0.57 . 1 - 408 93 VAL H H 7.89 . 1 - 409 93 VAL HA H 5.08 . 1 - 410 93 VAL HB H 2.15 . 1 - 411 93 VAL HG1 H 0.94 . 2 - 412 93 VAL HG2 H 1.04 . 2 - 413 94 GLY H H 8.65 . 1 - 414 94 GLY HA2 H 2.82 . 2 - 415 94 GLY HA3 H 4.54 . 2 - 416 95 LYS H H 8.16 . 1 - 417 95 LYS HA H 5.06 . 1 - 418 96 VAL H H 8.84 . 1 - 419 96 VAL HA H 4.86 . 1 - 420 96 VAL HB H 1.23 . 1 - 421 96 VAL HG1 H 0.38 . 2 - 422 96 VAL HG2 H 0.84 . 2 - 423 97 THR H H 8.26 . 1 - 424 97 THR HA H 4.93 . 1 - 425 97 THR HB H 3.89 . 1 - 426 97 THR HG2 H 1.07 . 1 - 427 98 VAL H H 9.31 . 1 - 428 98 VAL HA H 4.62 . 1 - 429 98 VAL HB H 2.46 . 1 - 430 98 VAL HG1 H 0.62 . 2 - 431 98 VAL HG2 H 0.66 . 2 - 432 99 ASN H H 8.91 . 1 - 433 99 ASN HA H 4.65 . 1 - 434 99 ASN HB2 H 2.68 . 1 - 435 99 ASN HB3 H 2.68 . 1 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr8.str.corr b/train_model/shifts/bmr8.str.corr deleted file mode 100644 index 8fa7378..0000000 --- a/train_model/shifts/bmr8.str.corr +++ /dev/null @@ -1,808 +0,0 @@ -data_8 - -#Corrected using PDB structure: 1HC9A -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.04 N/A N/A N/A N/A 0.06 -# -#bmr8.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr8.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 N/A N/A N/A N/A +/-0.07 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.901 N/A N/A N/A N/A 0.748 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.131 N/A N/A N/A N/A 0.285 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Structural Studies of alpha-Bungarotoxin. 1. Sequence-Specific 1H NMR Resonance -Assignments -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Basus Vladimir J. . - 2 Billeter Martin . . - 3 Love Robert A. . - 4 Stroud Robert M. . - 5 Kuntz Irwin D. . - - stop_ - - _BMRB_accession_number 8 - _BMRB_flat_file_name bmr8.str - _Entry_type revision - _Submission_date 1995-07-31 - _Accession_date 1996-03-25 - _Entry_origination BMRB - _NMR_STAR_version 2.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 404 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' - 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' - 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full -; - Basus, Vladimir J., Billeter, Martin, Love, Robert A., Stroud, Robert M., - Kuntz, Irwin D., - "Structural Studies of alpha-Bungarotoxin. 1. Sequence-Specific 1H NMR - Resonance Assignments," - Biochemistry 27, 2763-2771 (1988). -; - _Citation_title -; -Structural Studies of alpha-Bungarotoxin. 1. Sequence-Specific 1H NMR Resonance -Assignments -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Basus Vladimir J. . - 2 Billeter Martin . . - 3 Love Robert A. . - 4 Stroud Robert M. . - 5 Kuntz Irwin D. . - - stop_ - - _Journal_abbreviation Biochemistry - _Journal_volume 27 - _Page_first 2763 - _Page_last 2771 - _Year 1988 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_alpha-bungarotoxin - _Saveframe_category molecular_system - - _Mol_system_name alpha-bungarotoxin - _Abbreviation_common ? - - loop_ - _Mol_system_component_name - _Mol_label - - alpha-bungarotoxin $alpha-bungarotoxin - - stop_ - - _System_physical_state ? - _System_oligomer_state ? - _System_paramagnetic ? - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_alpha-bungarotoxin - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common alpha-bungarotoxin - _Abbreviation_common ? - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 74 - _Mol_residue_sequence -; -IVCHTTATSPISAVTCPPGE -NLCYRKMWCDAFCSSRGKVV -ELGCAATCPSKKPYEEVTCC -STDKCNPHPKRQPG -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 ILE 2 VAL 3 CYS 4 HIS 5 THR - 6 THR 7 ALA 8 THR 9 SER 10 PRO - 11 ILE 12 SER 13 ALA 14 VAL 15 THR - 16 CYS 17 PRO 18 PRO 19 GLY 20 GLU - 21 ASN 22 LEU 23 CYS 24 TYR 25 ARG - 26 LYS 27 MET 28 TRP 29 CYS 30 ASP - 31 ALA 32 PHE 33 CYS 34 SER 35 SER - 36 ARG 37 GLY 38 LYS 39 VAL 40 VAL - 41 GLU 42 LEU 43 GLY 44 CYS 45 ALA - 46 ALA 47 THR 48 CYS 49 PRO 50 SER - 51 LYS 52 LYS 53 PRO 54 TYR 55 GLU - 56 GLU 57 VAL 58 THR 59 CYS 60 CYS - 61 SER 62 THR 63 ASP 64 LYS 65 CYS - 66 ASN 67 PRO 68 HIS 69 PRO 70 LYS - 71 ARG 72 GLN 73 PRO 74 GLY - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 1999-12-06 - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Genus - _Species - _Strain - _Fraction - - $alpha-bungarotoxin 'banded krait' ? Bungarus multicinctus generic venom - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - - $alpha-bungarotoxin 'not available' - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - ? ? ? ? - - stop_ - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_condition_set_one - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 4 . na - temperature 308 . K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chem_shift_reference_par_set_one - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Chem_shift_units - _Chem_shift_value - - TSP H ppm 0 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_assignment_data_set_one - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_one - - stop_ - - _Sample_conditions_label $sample_condition_set_one - _Chem_shift_reference_set_label $chem_shift_reference_par_set_one - _Mol_system_component_name 'alpha-bungarotoxin' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 ILE HA H 4.17 . 1 - 2 1 ILE HB H 1.87 . 1 - 3 1 ILE HG12 H 1.55 . 2 - 4 1 ILE HG13 H 1.15 . 2 - 5 1 ILE HG2 H 0.87 . 1 - 6 1 ILE HD1 H 0.71 . 1 - 7 2 VAL H H 8.10 . 1 - 8 2 VAL HA H 4.95 . 1 - 9 2 VAL HB H 1.57 . 1 - 10 2 VAL HG1 H 0.85 . 2 - 11 2 VAL HG2 H 0.57 . 2 - 12 3 CYS H H 8.76 . 1 - 13 3 CYS HA H 5.07 . 1 - 14 3 CYS HB2 H 2.97 . 2 - 15 3 CYS HB3 H 2.40 . 2 - 16 4 HIS H H 9.18 . 1 - 17 4 HIS HA H 5.12 . 1 - 18 4 HIS HB2 H 2.67 . 2 - 19 4 HIS HB3 H 2.95 . 2 - 20 4 HIS HD2 H 6.51 . 1 - 21 4 HIS HE1 H 8.14 . 1 - 22 5 THR H H 9.03 . 1 - 23 5 THR HA H 5.16 . 1 - 24 5 THR HB H 3.99 . 1 - 25 5 THR HG2 H 1.28 . 1 - 26 6 THR H H 8.22 . 1 - 27 6 THR HA H 4.73 . 1 - 28 6 THR HB H 5.02 . 1 - 29 6 THR HG2 H 1.40 . 1 - 30 7 ALA H H 9.21 . 1 - 31 7 ALA HA H 4.32 . 1 - 32 7 ALA HB H 1.52 . 1 - 33 8 THR H H 7.06 . 1 - 34 8 THR HA H 4.50 . 1 - 35 8 THR HB H 4.28 . 1 - 36 8 THR HG2 H 1.04 . 1 - 37 9 SER H H 8.25 . 1 - 38 9 SER HA H 4.58 . 1 - 39 9 SER HB2 H 3.67 . 2 - 40 9 SER HB3 H 3.78 . 2 - 41 10 PRO HA H 4.87 . 1 - 42 10 PRO HB2 H 2.14 . 2 - 43 10 PRO HB3 H 2.50 . 2 - 44 10 PRO HG2 H 1.81 . 1 - 45 10 PRO HG3 H 1.81 . 1 - 46 10 PRO HD2 H 3.58 . 1 - 47 10 PRO HD3 H 3.58 . 1 - 48 11 ILE H H 8.42 . 1 - 49 11 ILE HA H 4.12 . 1 - 50 11 ILE HB H 1.69 . 1 - 51 11 ILE HG12 H 1.18 . 2 - 52 11 ILE HG13 H 1.87 . 2 - 53 11 ILE HG2 H 1.00 . 1 - 54 11 ILE HD1 H 0.88 . 1 - 55 12 SER H H 7.74 . 1 - 56 12 SER HA H 4.92 . 1 - 57 12 SER HB2 H 3.78 . 2 - 58 12 SER HB3 H 3.90 . 2 - 59 13 ALA H H 8.29 . 1 - 60 13 ALA HA H 5.12 . 1 - 61 13 ALA HB H 0.92 . 1 - 62 14 VAL H H 8.79 . 1 - 63 14 VAL HA H 4.66 . 1 - 64 14 VAL HB H 2.07 . 1 - 65 14 VAL HG1 H 0.83 . 2 - 66 14 VAL HG2 H 0.86 . 2 - 67 15 THR H H 8.49 . 1 - 68 15 THR HA H 4.42 . 1 - 69 15 THR HB H 3.99 . 1 - 70 15 THR HG2 H 1.22 . 1 - 71 16 CYS H H 8.87 . 1 - 72 16 CYS HA H 4.85 . 1 - 73 16 CYS HB2 H 3.01 . 2 - 74 16 CYS HB3 H 3.25 . 2 - 75 17 PRO HA H 4.72 . 1 - 76 17 PRO HB2 H 1.75 . 2 - 77 17 PRO HB3 H 2.43 . 2 - 78 17 PRO HG2 H 1.88 . 1 - 79 17 PRO HG3 H 1.88 . 1 - 80 17 PRO HD2 H 3.49 . 2 - 81 17 PRO HD3 H 3.98 . 2 - 82 18 PRO HA H 4.32 . 1 - 83 18 PRO HB2 H 1.87 . 2 - 84 18 PRO HB3 H 2.31 . 2 - 85 18 PRO HG2 H 1.99 . 2 - 86 18 PRO HG3 H 2.12 . 2 - 87 18 PRO HD2 H 3.58 . 2 - 88 18 PRO HD3 H 3.87 . 2 - 89 19 GLY H H 8.77 . 1 - 90 19 GLY HA2 H 4.26 . 2 - 91 19 GLY HA3 H 3.66 . 2 - 92 20 GLU H H 7.80 . 1 - 93 20 GLU HA H 4.31 . 1 - 94 20 GLU HB2 H 2.19 . 2 - 95 20 GLU HB3 H 2.32 . 2 - 96 20 GLU HG2 H 2.03 . 1 - 97 20 GLU HG3 H 2.03 . 1 - 98 21 ASN H H 8.00 . 1 - 99 21 ASN HA H 4.95 . 1 - 100 21 ASN HB2 H 2.65 . 2 - 101 21 ASN HB3 H 3.00 . 2 - 102 21 ASN HD21 H 6.96 . 2 - 103 21 ASN HD22 H 7.44 . 2 - 104 22 LEU H H 8.25 . 1 - 105 22 LEU HA H 4.99 . 1 - 106 22 LEU HB2 H 1.45 . 2 - 107 22 LEU HB3 H 1.69 . 2 - 108 22 LEU HG H 1.57 . 1 - 109 22 LEU HD1 H 0.70 . 2 - 110 22 LEU HD2 H 0.77 . 2 - 111 23 CYS H H 8.77 . 1 - 112 23 CYS HA H 5.93 . 1 - 113 23 CYS HB2 H 2.86 . 2 - 114 23 CYS HB3 H 3.22 . 2 - 115 24 TYR H H 8.99 . 1 - 116 24 TYR HA H 5.97 . 1 - 117 24 TYR HB2 H 2.65 . 2 - 118 24 TYR HB3 H 3.00 . 2 - 119 24 TYR HD1 H 6.65 . 1 - 120 24 TYR HD2 H 6.65 . 1 - 121 24 TYR HE1 H 6.74 . 1 - 122 24 TYR HE2 H 6.74 . 1 - 123 25 ARG H H 9.05 . 1 - 124 25 ARG HA H 5.24 . 1 - 125 25 ARG HB2 H 1.93 . 1 - 126 25 ARG HB3 H 1.93 . 1 - 127 25 ARG HG2 H 1.36 . 2 - 128 25 ARG HG3 H 1.50 . 2 - 129 25 ARG HD2 H 3.01 . 1 - 130 25 ARG HD3 H 3.01 . 1 - 131 25 ARG HE H 7.16 . 1 - 132 26 LYS H H 9.76 . 1 - 133 26 LYS HA H 5.74 . 1 - 134 26 LYS HB2 H 1.91 . 2 - 135 26 LYS HB3 H 2.09 . 2 - 136 26 LYS HE2 H 2.55 . 2 - 137 26 LYS HE3 H 2.57 . 2 - 138 27 MET H H 9.17 . 1 - 139 27 MET HA H 6.00 . 1 - 140 27 MET HB2 H 2.02 . 2 - 141 27 MET HB3 H 2.48 . 2 - 142 27 MET HG2 H 1.94 . 1 - 143 27 MET HG3 H 1.94 . 1 - 144 27 MET HE H 1.97 . 1 - 145 28 TRP H H 8.63 . 1 - 146 28 TRP HA H 5.23 . 1 - 147 28 TRP HB2 H 3.43 . 2 - 148 28 TRP HB3 H 3.63 . 2 - 149 28 TRP HD1 H 7.04 . 1 - 150 28 TRP HE1 H 10.42 . 1 - 151 28 TRP HE3 H 7.51 . 1 - 152 28 TRP HZ2 H 7.22 . 1 - 153 28 TRP HZ3 H 7.22 . 1 - 154 28 TRP HH2 H 6.87 . 1 - 155 29 CYS H H 9.26 . 1 - 156 29 CYS HA H 5.10 . 1 - 157 29 CYS HB2 H 3.05 . 2 - 158 29 CYS HB3 H 3.37 . 2 - 159 30 ASP H H 8.35 . 1 - 160 30 ASP HA H 4.84 . 1 - 161 30 ASP HB2 H 2.73 . 2 - 162 30 ASP HB3 H 3.17 . 2 - 163 31 ALA H H 8.23 . 1 - 164 31 ALA HA H 4.03 . 1 - 165 31 ALA HB H 1.08 . 1 - 166 32 PHE H H 8.27 . 1 - 167 32 PHE HA H 4.78 . 1 - 168 32 PHE HB2 H 2.95 . 2 - 169 32 PHE HB3 H 3.39 . 2 - 170 32 PHE HD1 H 7.23 . 1 - 171 32 PHE HD2 H 7.23 . 1 - 172 32 PHE HE1 H 7.36 . 1 - 173 32 PHE HE2 H 7.36 . 1 - 174 32 PHE HZ H 7.30 . 1 - 175 33 CYS H H 7.79 . 1 - 176 33 CYS HA H 4.13 . 1 - 177 33 CYS HB2 H 3.19 . 2 - 178 33 CYS HB3 H 3.54 . 2 - 179 34 SER H H 8.87 . 1 - 180 34 SER HA H 4.29 . 1 - 181 34 SER HB2 H 3.95 . 2 - 182 34 SER HB3 H 4.02 . 2 - 183 35 SER H H 7.76 . 1 - 184 35 SER HA H 4.65 . 1 - 185 35 SER HB2 H 3.90 . 2 - 186 35 SER HB3 H 3.96 . 2 - 187 36 ARG H H 8.33 . 1 - 188 36 ARG HA H 4.54 . 1 - 189 36 ARG HB2 H 1.88 . 2 - 190 36 ARG HB3 H 1.95 . 2 - 191 36 ARG HG2 H 1.65 . 2 - 192 36 ARG HG3 H 1.78 . 2 - 193 36 ARG HD2 H 3.09 . 1 - 194 36 ARG HD3 H 3.09 . 1 - 195 36 ARG HE H 7.05 . 1 - 196 37 GLY H H 7.71 . 1 - 197 37 GLY HA2 H 3.92 . 2 - 198 37 GLY HA3 H 4.30 . 2 - 199 38 LYS H H 8.16 . 1 - 200 38 LYS HA H 4.20 . 1 - 201 38 LYS HB2 H 1.48 . 2 - 202 38 LYS HB3 H 1.61 . 2 - 203 38 LYS HG2 H 1.25 . 1 - 204 38 LYS HG3 H 1.25 . 1 - 205 38 LYS HD2 H 1.25 . 1 - 206 38 LYS HD3 H 1.25 . 1 - 207 38 LYS HE2 H 2.97 . 1 - 208 38 LYS HE3 H 2.97 . 1 - 209 39 VAL H H 8.55 . 1 - 210 39 VAL HA H 3.66 . 1 - 211 39 VAL HB H 0.52 . 1 - 212 39 VAL HG1 H 0.48 . 2 - 213 39 VAL HG2 H 0.58 . 2 - 214 40 VAL H H 7.70 . 1 - 215 40 VAL HA H 4.78 . 1 - 216 40 VAL HB H 1.77 . 1 - 217 40 VAL HG1 H 0.58 . 2 - 218 40 VAL HG2 H 0.61 . 2 - 219 41 GLU H H 9.38 . 1 - 220 41 GLU HA H 4.98 . 1 - 221 41 GLU HB2 H 2.25 . 2 - 222 41 GLU HB3 H 2.29 . 2 - 223 42 LEU H H 8.76 . 1 - 224 42 LEU HA H 5.07 . 1 - 225 42 LEU HB2 H 1.52 . 1 - 226 42 LEU HB3 H 1.52 . 1 - 227 42 LEU HG H 1.52 . 1 - 228 42 LEU HD1 H 0.86 . 2 - 229 42 LEU HD2 H 0.92 . 2 - 230 43 GLY H H 6.67 . 1 - 231 43 GLY HA2 H 4.02 . 2 - 232 43 GLY HA3 H 4.27 . 2 - 233 44 CYS H H 8.45 . 1 - 234 44 CYS HA H 5.57 . 1 - 235 44 CYS HB2 H 3.00 . 2 - 236 44 CYS HB3 H 3.22 . 2 - 237 45 ALA H H 9.39 . 1 - 238 45 ALA HA H 4.58 . 1 - 239 45 ALA HB H 1.40 . 1 - 240 46 ALA H H 8.77 . 1 - 241 46 ALA HA H 4.84 . 1 - 242 46 ALA HB H 1.52 . 1 - 243 47 THR H H 7.40 . 1 - 244 47 THR HA H 4.33 . 1 - 245 47 THR HB H 3.96 . 1 - 246 47 THR HG2 H 1.12 . 1 - 247 48 CYS H H 9.00 . 1 - 248 48 CYS HA H 4.55 . 1 - 249 48 CYS HB2 H 2.91 . 1 - 250 48 CYS HB3 H 2.91 . 1 - 251 49 PRO HA H 4.15 . 1 - 252 49 PRO HB2 H 1.55 . 2 - 253 49 PRO HB3 H 2.10 . 2 - 254 49 PRO HG2 H 1.03 . 2 - 255 49 PRO HG3 H 1.38 . 2 - 256 49 PRO HD2 H 3.18 . 1 - 257 49 PRO HD3 H 3.18 . 1 - 258 50 SER H H 8.01 . 1 - 259 50 SER HA H 4.19 . 1 - 260 50 SER HB2 H 3.75 . 2 - 261 50 SER HB3 H 3.80 . 2 - 262 51 LYS H H 8.30 . 1 - 263 51 LYS HA H 4.32 . 1 - 264 51 LYS HB2 H 1.75 . 2 - 265 51 LYS HB3 H 1.95 . 2 - 266 51 LYS HE2 H 3.11 . 1 - 267 51 LYS HE3 H 3.11 . 1 - 268 52 LYS H H 8.20 . 1 - 269 52 LYS HA H 4.56 . 1 - 270 52 LYS HB2 H 0.99 . 1 - 271 52 LYS HB3 H 0.99 . 1 - 272 52 LYS HG2 H 1.31 . 2 - 273 52 LYS HG3 H 1.36 . 2 - 274 52 LYS HD2 H 1.48 . 2 - 275 52 LYS HD3 H 1.60 . 2 - 276 52 LYS HE2 H 2.88 . 1 - 277 52 LYS HE3 H 2.88 . 1 - 278 53 PRO HA H 4.17 . 1 - 279 53 PRO HB2 H 1.74 . 2 - 280 53 PRO HB3 H 2.19 . 2 - 281 54 TYR H H 7.29 . 1 - 282 54 TYR HA H 4.55 . 1 - 283 54 TYR HB2 H 3.17 . 2 - 284 54 TYR HB3 H 3.44 . 2 - 285 54 TYR HD1 H 7.10 . 1 - 286 54 TYR HD2 H 7.10 . 1 - 287 54 TYR HE1 H 6.74 . 1 - 288 54 TYR HE2 H 6.74 . 1 - 289 55 GLU H H 7.68 . 1 - 290 55 GLU HA H 5.11 . 1 - 291 55 GLU HB2 H 2.00 . 1 - 292 55 GLU HB3 H 2.00 . 1 - 293 55 GLU HG2 H 1.89 . 2 - 294 55 GLU HG3 H 2.00 . 2 - 295 56 GLU H H 8.82 . 1 - 296 56 GLU HA H 4.76 . 1 - 297 56 GLU HB2 H 2.30 . 2 - 298 56 GLU HB3 H 2.34 . 2 - 299 56 GLU HG2 H 2.00 . 1 - 300 56 GLU HG3 H 2.00 . 1 - 301 57 VAL H H 8.57 . 1 - 302 57 VAL HA H 5.32 . 1 - 303 57 VAL HB H 1.87 . 1 - 304 57 VAL HG1 H 0.88 . 2 - 305 57 VAL HG2 H 0.94 . 2 - 306 58 THR H H 9.03 . 1 - 307 58 THR HA H 4.76 . 1 - 308 58 THR HB H 3.99 . 1 - 309 58 THR HG2 H 1.22 . 1 - 310 59 CYS H H 9.16 . 1 - 311 59 CYS HA H 5.62 . 1 - 312 59 CYS HB2 H 3.02 . 2 - 313 59 CYS HB3 H 3.72 . 2 - 314 60 CYS H H 9.19 . 1 - 315 60 CYS HA H 5.12 . 1 - 316 60 CYS HB2 H 3.41 . 2 - 317 60 CYS HB3 H 3.59 . 2 - 318 61 SER H H 8.87 . 1 - 319 61 SER HA H 4.94 . 1 - 320 61 SER HB2 H 3.80 . 2 - 321 61 SER HB3 H 4.19 . 2 - 322 62 THR H H 7.51 . 1 - 323 62 THR HA H 4.75 . 1 - 324 62 THR HB H 4.27 . 1 - 325 62 THR HG2 H 1.21 . 1 - 326 63 ASP H H 8.33 . 1 - 327 63 ASP HA H 4.75 . 1 - 328 63 ASP HB2 H 2.34 . 1 - 329 63 ASP HB3 H 2.34 . 1 - 330 64 LYS H H 9.93 . 1 - 331 64 LYS HA H 3.14 . 1 - 332 64 LYS HB2 H 0.36 . 2 - 333 64 LYS HB3 H 1.01 . 2 - 334 64 LYS HG2 H 1.52 . 2 - 335 64 LYS HG3 H 1.95 . 2 - 336 64 LYS HD2 H 1.49 . 2 - 337 64 LYS HD3 H 1.53 . 2 - 338 64 LYS HE2 H 2.65 . 2 - 339 64 LYS HE3 H 2.75 . 2 - 340 65 CYS H H 7.64 . 1 - 341 65 CYS HA H 4.53 . 1 - 342 65 CYS HB2 H 3.50 . 2 - 343 65 CYS HB3 H 3.75 . 2 - 344 66 ASN H H 8.92 . 1 - 345 66 ASN HA H 4.97 . 1 - 346 66 ASN HB2 H 2.54 . 1 - 347 66 ASN HB3 H 2.54 . 1 - 348 66 ASN HD21 H 7.53 . 2 - 349 66 ASN HD22 H 7.82 . 2 - 350 67 PRO HA H 3.77 . 1 - 351 67 PRO HB2 H 1.76 . 2 - 352 67 PRO HB3 H 2.11 . 2 - 353 67 PRO HG2 H 1.67 . 2 - 354 67 PRO HG3 H 1.84 . 2 - 355 67 PRO HD2 H 3.57 . 1 - 356 67 PRO HD3 H 3.57 . 1 - 357 68 HIS H H 8.49 . 1 - 358 68 HIS HA H 4.21 . 1 - 359 68 HIS HB2 H 2.86 . 2 - 360 68 HIS HB3 H 3.00 . 2 - 361 68 HIS HD2 H 6.99 . 1 - 362 68 HIS HE1 H 8.50 . 1 - 363 69 PRO HA H 4.42 . 1 - 364 69 PRO HB2 H 2.25 . 1 - 365 69 PRO HB3 H 2.25 . 1 - 366 69 PRO HG2 H 1.87 . 1 - 367 69 PRO HG3 H 1.87 . 1 - 368 69 PRO HD2 H 2.86 . 2 - 369 69 PRO HD3 H 3.51 . 2 - 370 70 LYS H H 9.02 . 1 - 371 70 LYS HA H 4.31 . 1 - 372 70 LYS HB2 H 1.77 . 2 - 373 70 LYS HB3 H 1.85 . 2 - 374 70 LYS HG2 H 1.45 . 1 - 375 70 LYS HG3 H 1.45 . 1 - 376 70 LYS HD2 H 1.70 . 1 - 377 70 LYS HD3 H 1.70 . 1 - 378 70 LYS HE2 H 3.00 . 1 - 379 70 LYS HE3 H 3.00 . 1 - 380 71 ARG H H 8.29 . 1 - 381 71 ARG HA H 4.63 . 1 - 382 71 ARG HB2 H 1.75 . 2 - 383 71 ARG HB3 H 1.87 . 2 - 384 71 ARG HG2 H 1.46 . 2 - 385 71 ARG HG3 H 1.68 . 2 - 386 71 ARG HD2 H 3.21 . 1 - 387 71 ARG HD3 H 3.21 . 1 - 388 71 ARG HE H 7.16 . 1 - 389 72 GLN H H 8.37 . 1 - 390 72 GLN HA H 4.32 . 1 - 391 72 GLN HB2 H 2.04 . 2 - 392 72 GLN HB3 H 2.32 . 2 - 393 72 GLN HG2 H 1.97 . 1 - 394 72 GLN HG3 H 1.97 . 1 - 395 73 PRO HA H 4.43 . 1 - 396 73 PRO HB2 H 2.28 . 1 - 397 73 PRO HB3 H 2.28 . 1 - 398 73 PRO HG2 H 2.00 . 1 - 399 73 PRO HG3 H 2.00 . 1 - 400 73 PRO HD2 H 3.67 . 2 - 401 73 PRO HD3 H 3.78 . 2 - 402 74 GLY H H 7.95 . 1 - 403 74 GLY HA2 H 3.80 . 1 - 404 74 GLY HA3 H 3.80 . 1 - - stop_ - - loop_ - _Chem_shift_value_error - - .01 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr915.str.corr b/train_model/shifts/bmr915.str.corr deleted file mode 100644 index c12de8b..0000000 --- a/train_model/shifts/bmr915.str.corr +++ /dev/null @@ -1,1665 +0,0 @@ -data_915 - -#Corrected using PDB structure: 1OVHA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 35 K HA 4.27 3.49 -# -#After reference correction, the following residues still -#have a N chemical shift difference (obs*-pred) greater than 10.0ppm: -#NUM AA CS Observed* Predicted -# 1 M N 38.50 119.67 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#0.01 N/A N/A N/A -1.40 0.01 -# -#bmr915.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr915.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A -1.40 N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.02 N/A N/A N/A +/-0.26 +/-0.04 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.903 N/A N/A N/A 0.526 0.672 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.124 N/A N/A N/A 1.649 0.280 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Assignment of the Backbone 1H and 15N NMR Resonances of Bacteriophage T4 -Lysozyme -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 McIntosh Lawrence P. . - 2 Wand A. Joshua . - 3 Lowry David F. . - 4 Redfield Alfred G. . - 5 Dahlquist Frederick W. . - - stop_ - - _BMRB_accession_number 915 - _BMRB_flat_file_name bmr915.str - _Entry_type revision - _Submission_date 1995-07-31 - _Accession_date 1996-03-25 - _Entry_origination BMRB - _NMR_STAR_version 2.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 635 - '15N chemical shifts' 166 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' - 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' - 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full -; - McIntosh, Lawrence P., Wand, A. Joshua, Lowry, David F., - Redfield, Alfred G., Dahlquist, Frederick W., - "Assignment of the Backbone 1H and 15N NMR Resonances of Bacteriophage T4 - Lysozyme," - Biochemistry 29, 6341-6362 (1990). -; - _Citation_title -; -Assignment of the Backbone 1H and 15N NMR Resonances of Bacteriophage T4 -Lysozyme -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 McIntosh Lawrence P. . - 2 Wand A. Joshua . - 3 Lowry David F. . - 4 Redfield Alfred G. . - 5 Dahlquist Frederick W. . - - stop_ - - _Journal_abbreviation Biochemistry - _Journal_volume 29 - _Page_first 6341 - _Page_last 6362 - _Year 1990 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_T4_lysozyme - _Saveframe_category molecular_system - - _Mol_system_name 'T4 lysozyme' - _Abbreviation_common ? - - loop_ - _Mol_system_component_name - _Mol_label - - 'T4 lysozyme' $T4_lysozyme - - stop_ - - _System_physical_state ? - _System_oligomer_state ? - _System_paramagnetic ? - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 2LZM "Lysozyme (E.C.3.2.1.17)" . - PDB 3LZM "Lysozyme (E.C.3.2.1.17)" . - PDB 1LYD T4-Lysozyme . - PDB 4LZM "Lysozyme (E.C.3.2.1.17) (High Salt)" . - PDB 5LZM "Lysozyme (E.C.3.2.1.17) (Medium Salt)" . - PDB 6LZM "Lysozyme (E.C.3.2.1.17) (Low Salt)" . - PDB 7LZM "Lysozyme (E.C.3.2.1.17) (Dithiothreitol)" . - PDB 1L96 "Lysozyme (E.C.3.2.1.17) Mutant With Ile 3 Replaced By Pro (I3p) (Space Group P 32 2 1)" . - PDB 1L97 "A Chain A, Lysozyme (E.C.3.2.1.17) Mutant With Ile 3 Replaced By Pro (I3p) (Space Group P 21 21 2)" . - PDB 1L99 "Lysozyme (E.C.3.2.1.17) Mutant With Gln 105 Replaced By Gly (Q105g)" . - PDB 1L03 "Sgamma157-Beta-Mercaptoethanol-Lysozyme (E.C.3.2.1.17) (Mutant With Thr 157 Replaced By Cys) (T157c)" . - PDB 1L05 "Lysozyme (E.C.3.2.1.17) (Mutant With Thr 157 Replaced By Asp) (T157d)" . - PDB 1L04 "Lysozyme (E.C.3.2.1.17) (Mutant With Thr 157 Replaced By Asp) (T157d)" . - PDB 1L06 "Lysozyme (E.C.3.2.1.17) (Mutant With Thr 157 Replaced By Glu) (T157e)" . - PDB 1L10 "Lysozyme (E.C.3.2.1.17) (Mutant With Thr 157 Replaced By Ile) (T157i)" . - PDB 1L11 "Sgamma97-Beta-Mercaptoethanol-Lysozyme (E.C.3.2.1.17) (Mutant With Thr 157 Replaced By Leu) (T157l)" . - PDB 1L13 "Lysozyme (E.C.3.2.1.17) (Mutant With Thr 157 Replaced By Arg) (T157r)" . - PDB 1L21 "Lysozyme (E.C.3.2.1.17) (Mutant With Asn 55 Replaced By Gly) (N55G)" . - PDB 1L23 "Lysozyme (E.C.3.2.1.17) (Mutant With Gly 77 Replaced By Ala) (G77A)" . - PDB 1L37 "Lysozyme (E.C.3.2.1.17) (Mutant With Thr 115 Replaced By Glu) (T115E)" . - PDB 1L56 "Lysozyme (E.C.3.2.1.17) (Mutant With Lys 60 Replaced By Pro) (K60P)" . - PDB 1L60 "Lysozyme (E.C.3.2.1.17) (Mutant With Gly 113 Replaced By Ala) (G113A)" . - PDB 1DYE "Lysozyme (E.C.3.2.1.17) Mutant With Val 131 Replaced By Ser (V131s)" . - PDB 1DYG "Sgamma97-Beta-Mercaptoethanol Lysozyme (E.C.3.2.1.17) Mutant With Val 131 Replaced By Glu (V131e)" . - PDB 1L00 "Lysozyme (E.C.3.2.1.17) Mutant With Gln 105 Replaced By Ala (Q105a)" . - PDB 1D9W "A Chain A, Bacteriophage T4 Lysozyme Mutant" . - PDB 1L28 "Lysozyme (E.C.3.2.1.17) (Mutant With Pro 86 Replaced By Gly) (P86G)" . - PDB 1L29 "Lysozyme (E.C.3.2.1.17) (Mutant With Pro 86 Replaced By His) (P86H)" . - PDB 1L31 "Lysozyme (E.C.3.2.1.17) (Mutant With Pro 86 Replaced By Arg) (P86R)" . - PDB 1L30 "Lysozyme (E.C.3.2.1.17) (Mutant With Pro 86 Replaced By Leu) (P86L)" . - PDB 1L25 "Lysozyme (E.C.3.2.1.17) (Mutant With Pro 86 Replaced By Ala) (P86A)" . - PDB 1L27 "Lysozyme (E.C.3.2.1.17) (Mutant With Pro 86 Replaced By Asp) (P86D)" . - PDB 1L32 "Lysozyme (E.C.3.2.1.17) (Mutant With Pro 86 Replaced By Ser) (P86S)" . - PDB 1L26 "Sgamma86-Beta-Mercaptoethanol-Lysozyme (E.C.3.2.1.17) (Mutant With Pro 86 Replaced By Cys) (P86C)" . - PDB 1L58 "Lysozyme (E.C.3.2.1.17) (Mutant With Pro 143 Replaced By Ala) (P143A)" . - PDB 225L "Generating Ligand Binding Sites In T4 Lysozyme Using Deficiency-Creating Substitutions" . - PDB 223L "Generating Ligand Binding Sites In T4 Lysozyme Using Deficiency-Creating Substitutions" . - PDB 226L "Generating Ligand Binding Sites In T4 Lysozyme Using Deficiency-Creating Substitutions" . - PDB 1L07 "Lysozyme (E.C.3.2.1.17) (Mutant With Thr 157 Replaced By Phe) (T157f)" . - PDB 1L08 "Lysozyme (E.C.3.2.1.17) (Mutant With Thr 157 Replaced By Gly) (T157g)" . - PDB 1L09 "Lysozyme (E.C.3.2.1.17) (Mutant With Thr 157 Replaced By His) (T157h)" . - PDB 1L16 "Lysozyme (E.C.3.2.1.17) (Mutant With Gly 156 Replaced By Asp) (G156d)" . - PDB 1L22 "Lysozyme (E.C.3.2.1.17) (Mutant With Lys 124 Replaced By Gly) (K124G)" . - PDB 1DYA "Sgamma97-Beta-Mercaptoethanol Lysozyme (E.C.3.2.1.17) Mutant With Val 131 Replaced By Asp (V131d)" . - PDB 1DYB "Sgamma97-Beta-Mercaptoethanol Lysozyme (E.C.3.2.1.17) Mutant With Val 131 Replaced By Gly (V131g)" . - PDB 1L19 "Lysozyme (E.C.3.2.1.17) (Mutant With Ser 38 Replaced By Asp) (S38D)" . - PDB 1L33 "Lysozyme (E.C.3.2.1.17) (Mutant With Val 131 Replaced By Ala) (V131A)" . - PDB 1L43 "Lysozyme (E.C.3.2.1.17) (Mutant With Lys 16 Replaced By Glu) (K16E)" . - PDB 1L42 "Lysozyme (E.C.3.2.1.17) (Mutant With Lys 16 Replaced By Glu) (K16E)" . - PDB 1L45 "Lysozyme (E.C.3.2.1.17) (Mutant With Lys 135 Replaced By Glu) (K135E)" . - PDB 1L46 "Lysozyme (E.C.3.2.1.17) (Mutant With Lys 147 Replaced By Glu) (K147E)" . - PDB 1L48 "Lysozyme (E.C.3.2.1.17) (Mutant With Ala 98 Replaced By Val) (A98V)" . - PDB 1L52 "Lysozyme (E.C.3.2.1.17) (Mutant With Thr 152 Replaced By Ser) (T152S)" . - PDB 150L "A Chain A, Lysozyme (E.C.3.2.1.17) Mutant With Met 6 Replaced By Ile (M6i)" . - PDB 256L "Bacteriophage T4 Lysozyme" . - PDB 1L38 "Lysozyme (E.C.3.2.1.17) (Mutant With Gln 123 Replaced By Glu) (Q123E)" . - PDB 1DYD "Sgamma97-Beta-Mercaptoethanol Lysozyme (E.C.3.2.1.17) Mutant With Val 131 Replaced By Leu (V131l)" . - PDB 1DYF "Sgamma97-Beta-Mercaptoethanol Lysozyme (E.C.3.2.1.17) Mutant With Val 131 Replaced By Met (V131m)" . - PDB 1L98 "Lysozyme (E.C.3.2.1.17) Mutant With Gln 105 Replaced By Glu (Q105e)" . - PDB 149L "Lysozyme (E.C.3.2.1.17) Mutant With Ile 3 Replaced By Leu (I3l)" . - PDB 1L17 "Lysozyme (E.C.3.2.1.17) (Mutant With Ile 3 Replaced By Val) (I3V)" . - PDB 1DYC "Lysozyme (E.C.3.2.1.17) Mutant With Val 131 Replaced By Ile (V131i)" . - PDB 1L02 "Lysozyme (E.C.3.2.1.17) (Mutant With Thr 157 Replaced By Ala) (T157a)" . - PDB 1L12 "Lysozyme (E.C.3.2.1.17) (Mutant With Thr 157 Replaced By Asn) (T157n)" . - PDB 1L15 "Lysozyme (E.C.3.2.1.17) (Mutant With Thr 157 Replaced By Val) (T157v)" . - PDB 1L18 "Lysozyme (E.C.3.2.1.17) (Mutant With Ile 3 Replaced By Tyr) (I3Y)" . - PDB 1L20 "Lysozyme (E.C.3.2.1.17) (Mutant With Asn 144 Replaced By Asp) (N144D)" . - PDB 1L24 "Lysozyme (E.C.3.2.1.17) (Mutant With Ala 82 Replaced By Pro) (A82P)" . - PDB 1L34 "Lysozyme (E.C.3.2.1.17) (Mutant With Arg 96 Replaced By His) (R96H)" . - PDB 1L44 "Lysozyme (E.C.3.2.1.17) (Mutant With Arg 119 Replaced By Glu) (R119E)" . - PDB 1L47 "Lysozyme (E.C.3.2.1.17) (Mutant With Arg 154 Replaced By Glu) (R154E)" . - PDB 1L53 "Lysozyme (E.C.3.2.1.17) (Mutant With Val 149 Replaced By Cys) (V149C)" . - PDB 1L57 "Lysozyme (E.C.3.2.1.17) (Mutant With Asn 116 Replaced By Asp) (N116D)" . - PDB 1L69 "Lysozyme (E.C.3.2.1.17) (Mutant With Leu 133 Replaced By Ala) (L133A)" . - PDB 1C6B "A Chain A, T4 Lysozyme Mutant C54tC97AL133A IN THE PRESENCE OF 8 ATM Xenon" . - PDB 1C6A "A Chain A, T4 Lysozyme Mutant C54tC97AL133A IN THE PRESENCE OF 8 ATM Krypton" . - PDB 1C69 "A Chain A, T4 Lysozyme Mutant C54tC97AL133A IN THE PRESENCE OF 8 ATM Argon" . - PDB 172L "Lysozyme (E.C.3.2.1.17) Mutant With Ile 3 Replaced By Cys (I3c)" . - PDB 1L14 "Lysozyme (E.C.3.2.1.17) (Mutant With Thr 157 Replaced By Ser) (T157s)" . - PDB 1L01 "Lysozyme (E.C.3.2.1.17) (Double Mutant With Thr 155 Replaced By Ala And Thr 157 Replaced By Ile) (T155a,T157i)" . - PDB 1L70 "Lysozyme (E.C.3.2.1.17) (Mutant With Val 131 Replaced By Ala, Asn 132 Replaced By Ala) (V131A,N132A)" . - PDB 1L50 "Lysozyme (E.C.3.2.1.17) (Mutant With Ala 98 Replaced By Val, Val 149 Replaced By Cys, Thr 152 Replaced By Ser) (A98V,V149C,T152S)" . - PDB 1L72 "Lysozyme (E.C.3.2.1.17) (Mutant With Asp 127 Replaced By Ala, Glu 128 Replaced By Ala) (D127A,E128A)" . - PDB 1L71 "Lysozyme (E.C.3.2.1.17) (Mutant With Glu 128 Replaced By Ala, Val 131 Replaced By Ala) (E128A,V131A)" . - PDB 1L51 "Lysozyme (E.C.3.2.1.17) (Mutant With Ala 98 Replaced By Val, Val 149 Replaced By Ile, Thr 152 Replaced By Ser) (A98V,V149I,T152S)" . - PDB 1L49 "Lysozyme (E.C.3.2.1.17) (Mutant With Ala 98 Replaced By Val, Thr 152 Replaced By Ser) (A98V,T152S)" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_T4_lysozyme - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common 'T4 lysozyme' - _Abbreviation_common ? - _Enzyme_commission_number 3.2.1.17 - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 164 - _Mol_residue_sequence -; -MNIFEMLRIDEGLRLKIYKD -TEGYYTIGIGHLLTKSPSLN -AAKSELDKAIGRNCNGVITK -DEAEKLFNQDVDAAVRGILR -NAKLKPVYDSLDAVRRCALI -NMVFQMGETGVAGFTNSLRM -LQQKRWDEAAVNLAKSRWYN -QTPNRAKRVITTFRTGTWDA -YKNL -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 MET 2 ASN 3 ILE 4 PHE 5 GLU - 6 MET 7 LEU 8 ARG 9 ILE 10 ASP - 11 GLU 12 GLY 13 LEU 14 ARG 15 LEU - 16 LYS 17 ILE 18 TYR 19 LYS 20 ASP - 21 THR 22 GLU 23 GLY 24 TYR 25 TYR - 26 THR 27 ILE 28 GLY 29 ILE 30 GLY - 31 HIS 32 LEU 33 LEU 34 THR 35 LYS - 36 SER 37 PRO 38 SER 39 LEU 40 ASN - 41 ALA 42 ALA 43 LYS 44 SER 45 GLU - 46 LEU 47 ASP 48 LYS 49 ALA 50 ILE - 51 GLY 52 ARG 53 ASN 54 CYS 55 ASN - 56 GLY 57 VAL 58 ILE 59 THR 60 LYS - 61 ASP 62 GLU 63 ALA 64 GLU 65 LYS - 66 LEU 67 PHE 68 ASN 69 GLN 70 ASP - 71 VAL 72 ASP 73 ALA 74 ALA 75 VAL - 76 ARG 77 GLY 78 ILE 79 LEU 80 ARG - 81 ASN 82 ALA 83 LYS 84 LEU 85 LYS - 86 PRO 87 VAL 88 TYR 89 ASP 90 SER - 91 LEU 92 ASP 93 ALA 94 VAL 95 ARG - 96 ARG 97 CYS 98 ALA 99 LEU 100 ILE - 101 ASN 102 MET 103 VAL 104 PHE 105 GLN - 106 MET 107 GLY 108 GLU 109 THR 110 GLY - 111 VAL 112 ALA 113 GLY 114 PHE 115 THR - 116 ASN 117 SER 118 LEU 119 ARG 120 MET - 121 LEU 122 GLN 123 GLN 124 LYS 125 ARG - 126 TRP 127 ASP 128 GLU 129 ALA 130 ALA - 131 VAL 132 ASN 133 LEU 134 ALA 135 LYS - 136 SER 137 ARG 138 TRP 139 TYR 140 ASN - 141 GLN 142 THR 143 PRO 144 ASN 145 ARG - 146 ALA 147 LYS 148 ARG 149 VAL 150 ILE - 151 THR 152 THR 153 PHE 154 ARG 155 THR - 156 GLY 157 THR 158 TRP 159 ASP 160 ALA - 161 TYR 162 LYS 163 ASN 164 LEU - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1P56 "A Chain A, Duplication-Extension Of Helix A OfT4 Lysozyme" 101.23 162 99 99 7e-87 - PDB 1LYD T4-Lysozyme 100.00 164 100 100 3e-90 - PDB 2LZM "Lysozyme (E.C.3.2.1.17)" 100.00 164 100 100 3e-90 - PDB 3LZM "Lysozyme (E.C.3.2.1.17)" 100.00 164 100 100 3e-90 - PDB 4LZM "Lysozyme (E.C.3.2.1.17) (High Salt)" 100.00 164 100 100 3e-90 - PDB 5LZM "Lysozyme (E.C.3.2.1.17) (Medium Salt)" 100.00 164 100 100 3e-90 - PDB 6LZM "Lysozyme (E.C.3.2.1.17) (Low Salt)" 100.00 164 100 100 3e-90 - PDB 7LZM "Lysozyme (E.C.3.2.1.17) (Dithiothreitol)" 100.00 164 100 100 3e-90 - PDB 149L "Lysozyme (E.C.3.2.1.17) Mutant With Ile 3Replaced By Leu (I3l)" 100.00 164 99 100 5e-90 - PDB 150L "A Chain A, Lysozyme (E.C.3.2.1.17) Mutant WithMet 6 Replaced By Ile (M6i)" 100.00 164 99 100 9e-90 - PDB 172L "Lysozyme (E.C.3.2.1.17) Mutant With Ile 3Replaced By Cys (I3c)" 100.00 164 99 99 1e-89 - PDB 1C69 "A Chain A, T4 Lysozyme Mutant C54tC97AL133A INTHE PRESENCE OF 8 ATM Argon" 100.00 164 99 99 1e-89 - PDB 1C6A "A Chain A, T4 Lysozyme Mutant C54tC97AL133A INTHE PRESENCE OF 8 ATM Krypton" 100.00 164 99 99 1e-89 - PDB 1C6B "A Chain A, T4 Lysozyme Mutant C54tC97AL133A INTHE PRESENCE OF 8 ATM Xenon" 100.00 164 99 99 1e-89 - PDB 1D9W "A Chain A, Bacteriophage T4 Lysozyme Mutant" 100.00 164 99 99 1e-89 - PDB 1DYA "Sgamma97-Beta-Mercaptoethanol Lysozyme(E.C.3.2.1.17) Mutant With Val 131 Replaced By Asp(V131d)" 100.00 164 99 99 2e-89 - PDB 1DYB "Sgamma97-Beta-Mercaptoethanol Lysozyme(E.C.3.2.1.17) Mutant With Val 131 Replaced By Gly(V131g)" 100.00 164 99 99 2e-89 - PDB 1DYC "Lysozyme (E.C.3.2.1.17) Mutant With Val 131Replaced By Ile (V131i)" 100.00 164 99 100 4e-90 - PDB 1DYD "Sgamma97-Beta-Mercaptoethanol Lysozyme(E.C.3.2.1.17) Mutant With Val 131 Replaced By Leu(V131l)" 100.00 164 99 100 7e-90 - PDB 1DYE "Lysozyme (E.C.3.2.1.17) Mutant With Val 131Replaced By Ser (V131s)" 100.00 164 99 99 1e-89 - PDB 1DYF "Sgamma97-Beta-Mercaptoethanol Lysozyme(E.C.3.2.1.17) Mutant With Val 131 Replaced By Met(V131m)" 100.00 164 99 100 7e-90 - PDB 1DYG "Sgamma97-Beta-Mercaptoethanol Lysozyme(E.C.3.2.1.17) Mutant With Val 131 Replaced By Glu(V131e)" 100.00 164 99 99 1e-89 - PDB 1L00 "Lysozyme (E.C.3.2.1.17) Mutant With Gln 105Replaced By Ala (Q105a)" 100.00 164 99 99 1e-89 - PDB 1L02 "Lysozyme (E.C.3.2.1.17) (Mutant With Thr 157Replaced By Ala) (T157a)" 100.00 164 99 99 1e-89 - PDB 1L03 "Sgamma157-Beta-Mercaptoethanol-Lysozyme(E.C.3.2.1.17) (Mutant With Thr 157 Replaced By Cys)(T157c)" 100.00 164 99 99 1e-89 - PDB 1L04 "Lysozyme (E.C.3.2.1.17) (Mutant With Thr 157Replaced By Asp) (T157d)" 100.00 164 99 99 1e-89 - PDB 1L05 "Lysozyme (E.C.3.2.1.17) (Mutant With Thr 157Replaced By Asp) (T157d)" 100.00 164 99 99 1e-89 - PDB 1L06 "Lysozyme (E.C.3.2.1.17) (Mutant With Thr 157Replaced By Glu) (T157e)" 100.00 164 99 99 1e-89 - PDB 1L07 "Lysozyme (E.C.3.2.1.17) (Mutant With Thr 157Replaced By Phe) (T157f)" 100.00 164 99 99 2e-89 - PDB 1L08 "Lysozyme (E.C.3.2.1.17) (Mutant With Thr 157Replaced By Gly) (T157g)" 100.00 164 99 99 2e-89 - PDB 1L09 "Lysozyme (E.C.3.2.1.17) (Mutant With Thr 157Replaced By His) (T157h)" 100.00 164 99 99 2e-89 - PDB 1L10 "Lysozyme (E.C.3.2.1.17) (Mutant With Thr 157Replaced By Ile) (T157i)" 100.00 164 99 99 1e-89 - PDB 1L11 "Sgamma97-Beta-Mercaptoethanol-Lysozyme(E.C.3.2.1.17) (Mutant With Thr 157 Replaced By Leu)(T157l)" 100.00 164 99 99 1e-89 - PDB 1L12 "Lysozyme (E.C.3.2.1.17) (Mutant With Thr 157Replaced By Asn) (T157n)" 100.00 164 99 99 1e-89 - PDB 1L13 "Lysozyme (E.C.3.2.1.17) (Mutant With Thr 157Replaced By Arg) (T157r)" 100.00 164 99 99 1e-89 - PDB 1L14 "Lysozyme (E.C.3.2.1.17) (Mutant With Thr 157Replaced By Ser) (T157s)" 100.00 164 99 100 9e-90 - PDB 1L15 "Lysozyme (E.C.3.2.1.17) (Mutant With Thr 157Replaced By Val) (T157v)" 100.00 164 99 99 1e-89 - PDB 1L16 "Lysozyme (E.C.3.2.1.17) (Mutant With Gly 156Replaced By Asp) (G156d)" 100.00 164 99 99 2e-89 - PDB 1L17 "Lysozyme (E.C.3.2.1.17) (Mutant With Ile 3Replaced By Val) (I3V)" 100.00 164 99 100 4e-90 - PDB 1L18 "Lysozyme (E.C.3.2.1.17) (Mutant With Ile 3Replaced By Tyr) (I3Y)" 100.00 164 99 99 1e-89 - PDB 1L19 "Lysozyme (E.C.3.2.1.17) (Mutant With Ser 38Replaced By Asp) (S38D)" 100.00 164 99 99 9e-90 - PDB 1L20 "Lysozyme (E.C.3.2.1.17) (Mutant With Asn 144Replaced By Asp) (N144D)" 100.00 164 99 100 1e-89 - PDB 1L21 "Lysozyme (E.C.3.2.1.17) (Mutant With Asn 55Replaced By Gly) (N55G)" 100.00 164 99 99 1e-89 - PDB 1L22 "Lysozyme (E.C.3.2.1.17) (Mutant With Lys 124Replaced By Gly) (K124G)" 100.00 164 99 99 2e-89 - PDB 1L23 "Lysozyme (E.C.3.2.1.17) (Mutant With Gly 77Replaced By Ala) (G77A)" 100.00 164 99 99 1e-89 - PDB 1L24 "Lysozyme (E.C.3.2.1.17) (Mutant With Ala 82Replaced By Pro) (A82P)" 100.00 164 99 99 1e-89 - PDB 1L25 "Lysozyme (E.C.3.2.1.17) (Mutant With Pro 86Replaced By Ala) (P86A)" 100.00 164 99 99 3e-89 - PDB 1L26 "Sgamma86-Beta-Mercaptoethanol-Lysozyme(E.C.3.2.1.17) (Mutant With Pro 86 Replaced By Cys)(P86C)" 100.00 164 99 99 4e-89 - PDB 1L27 "Lysozyme (E.C.3.2.1.17) (Mutant With Pro 86Replaced By Asp) (P86D)" 100.00 164 99 99 3e-89 - PDB 1L28 "Lysozyme (E.C.3.2.1.17) (Mutant With Pro 86Replaced By Gly) (P86G)" 100.00 164 99 99 3e-89 - PDB 1L29 "Lysozyme (E.C.3.2.1.17) (Mutant With Pro 86Replaced By His) (P86H)" 100.00 164 99 99 3e-89 - PDB 1L30 "Lysozyme (E.C.3.2.1.17) (Mutant With Pro 86Replaced By Leu) (P86L)" 100.00 164 99 99 4e-89 - PDB 1L31 "Lysozyme (E.C.3.2.1.17) (Mutant With Pro 86Replaced By Arg) (P86R)" 100.00 164 99 99 3e-89 - PDB 1L32 "Lysozyme (E.C.3.2.1.17) (Mutant With Pro 86Replaced By Ser) (P86S)" 100.00 164 99 99 3e-89 - PDB 1L33 "Lysozyme (E.C.3.2.1.17) (Mutant With Val 131Replaced By Ala) (V131A)" 100.00 164 99 99 9e-90 - PDB 1L34 "Lysozyme (E.C.3.2.1.17) (Mutant With Arg 96Replaced By His) (R96H)" 100.00 164 99 99 1e-89 - PDB 1L37 "Lysozyme (E.C.3.2.1.17) (Mutant With Thr 115Replaced By Glu) (T115E)" 100.00 164 99 99 1e-89 - PDB 1L38 "Lysozyme (E.C.3.2.1.17) (Mutant With Gln 123Replaced By Glu) (Q123E)" 100.00 164 99 100 7e-90 - PDB 1L42 "Lysozyme (E.C.3.2.1.17) (Mutant With Lys 16Replaced By Glu) (K16E)" 100.00 164 99 100 9e-90 - PDB 1L43 "Lysozyme (E.C.3.2.1.17) (Mutant With Lys 16Replaced By Glu) (K16E)" 100.00 164 99 100 9e-90 - PDB 1L44 "Lysozyme (E.C.3.2.1.17) (Mutant With Arg 119Replaced By Glu) (R119E)" 100.00 164 99 99 1e-89 - PDB 1L45 "Lysozyme (E.C.3.2.1.17) (Mutant With Lys 135Replaced By Glu) (K135E)" 100.00 164 99 100 9e-90 - PDB 1L46 "Lysozyme (E.C.3.2.1.17) (Mutant With Lys 147Replaced By Glu) (K147E)" 100.00 164 99 100 9e-90 - PDB 1L47 "Lysozyme (E.C.3.2.1.17) (Mutant With Arg 154Replaced By Glu) (R154E)" 100.00 164 99 99 1e-89 - PDB 1L48 "Lysozyme (E.C.3.2.1.17) (Mutant With Ala 98Replaced By Val) (A98V)" 100.00 164 99 99 9e-90 - PDB 1L52 "Lysozyme (E.C.3.2.1.17) (Mutant With Thr 152Replaced By Ser) (T152S)" 100.00 164 99 100 9e-90 - PDB 1L53 "Lysozyme (E.C.3.2.1.17) (Mutant With Val 149Replaced By Cys) (V149C)" 100.00 164 99 99 1e-89 - PDB 1L56 "Lysozyme (E.C.3.2.1.17) (Mutant With Lys 60Replaced By Pro) (K60P)" 100.00 164 99 99 1e-89 - PDB 1L57 "Lysozyme (E.C.3.2.1.17) (Mutant With Asn 116Replaced By Asp) (N116D)" 100.00 164 99 100 1e-89 - PDB 1L58 "Lysozyme (E.C.3.2.1.17) (Mutant With Pro 143Replaced By Ala) (P143A)" 100.00 164 99 99 3e-89 - PDB 1L60 "Lysozyme (E.C.3.2.1.17) (Mutant With Gly 113Replaced By Ala) (G113A)" 100.00 164 99 99 1e-89 - PDB 1L69 "Lysozyme (E.C.3.2.1.17) (Mutant With Leu 133Replaced By Ala) (L133A)" 100.00 164 99 99 1e-89 - PDB 1L96 "Lysozyme (E.C.3.2.1.17) Mutant With Ile 3Replaced By Pro (I3p) (Space Group P 32 2 1)" 100.00 164 99 99 2e-89 - PDB 1L97 "A Chain A, Lysozyme (E.C.3.2.1.17) Mutant WithIle 3 Replaced By Pro (I3p) (Space Group P 21 21 2)" 100.00 164 99 99 2e-89 - PDB 1L98 "Lysozyme (E.C.3.2.1.17) Mutant With Gln 105Replaced By Glu (Q105e)" 100.00 164 99 100 7e-90 - PDB 1L99 "Lysozyme (E.C.3.2.1.17) Mutant With Gln 105Replaced By Gly (Q105g)" 100.00 164 99 99 2e-89 - PDB 223L "Generating Ligand Binding Sites In T4Lysozyme Using Deficiency-Creating Substitutions" 100.00 164 99 99 3e-89 - PDB 225L "Generating Ligand Binding Sites In T4Lysozyme Using Deficiency-Creating Substitutions" 100.00 164 99 99 3e-89 - PDB 226L "Generating Ligand Binding Sites In T4Lysozyme Using Deficiency-Creating Substitutions" 100.00 164 99 99 3e-89 - PDB 256L "Bacteriophage T4 Lysozyme" 100.00 164 99 100 9e-90 - PDB 107L "Lysozyme (E.C.3.2.1.17) Mutant With Ser 44Replaced By Gly, Cys 54 Replaced By Thr, Cys 97 ReplacedBy Ala (S44g,C54t, C97a)" 100.00 164 98 98 1e-87 - PDB 108L "Lysozyme (E.C.3.2.1.17) Mutant With Ser 44Replaced By Ile, Cys 54 Replaced By Thr, Cys 97 ReplacedBy Ala (S44i,C54t, C97a)" 100.00 164 98 98 2e-87 - PDB 109L "Lysozyme (E.C.3.2.1.17) Mutant With Ser 44Replaced By Lys, Cys 54 Replaced By Thr, Cys 97 ReplacedBy Ala (S44k,C54t, C97a)" 100.00 164 98 98 1e-87 - PDB 110L "Lysozyme (E.C.3.2.1.17) Mutant With Ser 44Replaced By Leu, Cys 54 Replaced By Thr, Cys 97 ReplacedBy Ala (S44l,C54t, C97a)" 100.00 164 98 98 2e-87 - PDB 111L "Lysozyme (E.C.3.2.1.17) Mutant With Ser 44Replaced By Asn, Cys 54 Replaced By Thr, Cys 97 ReplacedBy Ala (S44n,C54t, C97a)" 100.00 164 98 99 1e-87 - PDB 112L "Lysozyme (E.C.3.2.1.17) Mutant With Ser 44Replaced By Pro, Cys 54 Replaced By Thr, Cys 97 ReplacedBy Ala (S44p,C54t, C97a)" 100.00 164 98 98 2e-87 - PDB 113L "Lysozyme (E.C.3.2.1.17) Mutant With Ser 44Replaced By Arg, Cys 54 Replaced By Thr, Cys 97 ReplacedBy Ala (S44r,C54t, C97a)" 100.00 164 98 98 2e-87 - PDB 114L "Lysozyme (E.C.3.2.1.17) Mutant With Ser 44Replaced By Thr, Cys 54 Replaced By Thr, Cys 97 ReplacedBy Ala (S44t,C54t, C97a)" 100.00 164 98 99 1e-87 - PDB 115L "Lysozyme (E.C.3.2.1.17) Mutant With Ser 44Replaced By Val, Cys 54 Replaced By Thr, Cys 97 ReplacedBy Ala (S44v,C54t, C97a)" 100.00 164 98 98 2e-87 - PDB 118L "Lysozyme (E.C.3.2.1.17) Mutant With Cys 54Replaced By Thr, Cys 97 Replaced By Ala, Ala 130Replaced By Ser (C54t,C97a, A130s)" 100.00 164 98 99 1e-87 - PDB 119L "Lysozyme (E.C.3.2.1.17) Mutant With Cys 54Replaced By Thr, Cys 97 Replaced By Ala, Ala 134Replaced By Ser (C54t,C97a, A134s)" 100.00 164 98 99 1e-87 - PDB 120L "Lysozyme (E.C.3.2.1.17) Mutant With Ala 41Replaced By Ser, Cys 54 Replaced By Thr, Cys 97 ReplacedBy Ala (A41s,C54t, C97a)" 100.00 164 98 99 1e-87 - PDB 122L "Lysozyme (E.C.3.2.1.17) Mutant With Cys 54Replaced By Thr, Ala 73 Replaced By Ser, Cys 97 ReplacedBy Ala (C54t,A73s, C97a)" 100.00 164 98 99 1e-87 - PDB 123L "Lysozyme (E.C.3.2.1.17) Mutant With Cys 54Replaced By Thr, Ala 82 Replaced By Ser, Cys 97 ReplacedBy Ala (C54t,A82s, C97a)" 100.00 164 98 99 1e-87 - PDB 125L "Lysozyme (E.C.3.2.1.17) Mutant With Cys 54Replaced By Thr, Cys 97 Replaced By Ala, Ala 98 ReplacedBy Ser (C54t,C97a, A98s)" 100.00 164 98 99 1e-87 - PDB 126L "Lysozyme (E.C.3.2.1.17) Mutant With Cys 54Replaced By Thr, Cys 97 Replaced By Ala, Val 149Replaced By Thr (C54t,C97a, V149t)" 100.00 164 98 98 1e-87 - PDB 127L "Lysozyme (E.C.3.2.1.17) Mutant With Cys 54Replaced By Thr, Val 75 Replaced By Thr, Cys 97 ReplacedBy Ala (C54t,V75t, C97a)" 100.00 164 98 98 1e-87 - PDB 128L "Lysozyme (E.C.3.2.1.17) Mutant With Cys 54Replaced By Thr, Val 87 Replaced By Thr, Cys 97 ReplacedBy Ala (C54t,V87t, C97a)" 100.00 164 98 98 1e-87 - PDB 129L "Lysozyme (E.C.3.2.1.17) Mutant With Cys 54Replaced By Thr, Ala 93 Replaced By Thr, Cys 97 ReplacedBy Ala (C54t,A93t, C97a)" 100.00 164 98 98 1e-87 - PDB 130L "Lysozyme (E.C.3.2.1.17) Mutant With Cys 54Replaced By Thr, Cys 97 Replaced By Ala, Thr 151Replaced By Ser (C54t,C97a, T151s)" 100.00 164 98 99 1e-87 - PDB 131L "Lysozyme (E.C.3.2.1.17) Mutant With Thr 26Replaced By Ser, Cys 54 Replaced By Thr, Cys 97 ReplacedBy Ala (T26s,C54t, C97a)" 100.00 164 98 99 1e-87 - PDB 137L "A Chain A, Lysozyme (E.C.3.2.1.17) Mutant WithSer 44 Replaced By Phe, Cys 54 Replaced By Thr And Cys97 Replaced By Ala (S44f, C54t, C97a)" 100.00 164 98 98 2e-87 - PDB 138L "Lysozyme (E.C.3.2.1.17) Mutant With Cys 54Replaced By Thr, Ala 93 Replaced By Cys, Cys 97 ReplacedBy Ala (C54t,A93c,C97a)" 100.00 164 98 98 1e-87 - PDB 148L "E Chain E, Lysozyme (E.C.3.2.1.17) Mutant WithThr 26 Replaced By Glu, Cys 54 Replaced By Thr, And Cys97 Replaced By Ala (T26e,C54t,C97a) Complexed WithSubstrate Cleaved From Cell Wall Of Escherichia Coli" 100.00 164 98 98 2e-87 - PDB 160L "Lysozyme (E.C.3.2.1.17) Mutant With Cys 54Replaced By Thr, Cys 97 Replaced By Ala, Met 120Replaced By Ala (C54t,C97a,M120a)" 100.00 164 98 98 2e-87 - PDB 161L "Lysozyme (E.C.3.2.1.17) Mutant With Cys 54Replaced By Thr, Cys 97 Replaced By Ala, Asn 116Replaced By Ala (C54t,C97a,N116a)" 100.00 164 98 98 4e-87 - PDB 162L "Lysozyme (E.C.3.2.1.17) Mutant With Cys 54Replaced By Thr, Cys 97 Replaced By Ala, Gln 122Replaced By Ala (C54t,C97a,Q122a)" 100.00 164 98 98 2e-87 - PDB 163L "Lysozyme (E.C.3.2.1.17) Mutant With Cys 54Replaced By Thr, Cys 97 Replaced By Ala, Gln 123Replaced By Ala (C54t,C97a,Q123a)" 100.00 164 98 98 2e-87 - PDB 164L "Lysozyme (E.C.3.2.1.17) Mutant With Cys 54Replaced By Thr, Cys 97 Replaced By Ala, Arg 119Replaced By Ala (C54t,C97a,R119a)" 100.00 164 98 98 2e-87 - PDB 165L "Lysozyme (E.C.3.2.1.17) Mutant With Cys 54Replaced By Thr, Cys 97 Replaced By Ala, Ser 117Replaced By Ala (C54t,C97a,S117a)" 100.00 164 98 99 1e-87 - PDB 166L "Lysozyme (E.C.3.2.1.17) Mutant With Cys 54Replaced By Thr, Cys 97 Replaced By Ala, Thr 115Replaced By Ala (C54t,C97a,T115a)" 100.00 164 98 98 2e-87 - PDB 167L "A Chain A, Lysozyme (E.C.3.2.1.17) Mutant WithIle 3 Replaced By Cys, Ile 9 Replaced By Cys, Cys 54Replaced By Thr, Leu 164 Replaced By Cys(I3c,I9c,C54t,L164c)" 100.00 164 98 98 2e-87 - PDB 170L "Lysozyme (E.C.3.2.1.17) Mutant With Cys 54Replaced By Ser, Cys 97 Replaced By Ser, Ala 146Replaced By Cys (C54s,C97s, A146c)" 100.00 164 98 98 2e-87 - PDB 171L "Lysozyme (E.C.3.2.1.17) Mutant With Glu 45Replaced By Ala, Cys 54 Replaced By Thr, Cys 97 ReplacedBy Ala (E45a,C54t, C97a)" 100.00 164 98 98 2e-87 - PDB 175L "A Chain A, Lysozyme (E.C.3.2.1.17) Mutant WithCys 54 Replaced By Thr, Arg 96 Replaced By Ala, Cys 97Replaced By Ala (C54t,R96a, C97a)" 100.00 164 98 98 2e-87 - PDB 180L "A Chain A, Mol_id: 1; Molecule: Lysozyme;Chain: A, B; Ec: 3.2.1.17; Engineered: Yes; Mutation:T26e, C54t, C97a; Mol_id: 2; Molecule: Substrate CleavedFrom Cell Wall Of Escherichia Coli; Chain: C, D;Other_details: No Coordinates Are Present For The CellWall Substrate" 100.00 164 98 98 2e-87 - PDB 181L "Lysozyme (E.C.3.2.1.17) Mutant With Cys 54Replaced By Thr, Cys 97 Replaced By Ala, Leu 99 ReplacedBy Ala (C54t,C97a,L99a) Complexed With Benzene" 100.00 164 98 98 2e-87 - PDB 182L "Lysozyme (E.C.3.2.1.17) Mutant With Cys 54Replaced By Thr, Cys 97 Replaced By Ala, Leu 99 ReplacedBy Ala (C54t,C97a,L99a) Complexed With Benzofuran" 100.00 164 98 98 2e-87 - PDB 183L "Lysozyme (E.C.3.2.1.17) Mutant With Cys 54Replaced By Thr, Cys 97 Replaced By Ala, Leu 99 ReplacedBy Ala (C54t,C97a,L99a) Complexed With Indene" 100.00 164 98 98 2e-87 - PDB 184L "Lysozyme (E.C.3.2.1.17) Mutant With Cys 54Replaced By Thr, Cys 97 Replaced By Ala, Leu 99 ReplacedBy Ala (C54t,C97a,L99a) Complexed With Isobutylbenzene" 100.00 164 98 98 2e-87 - PDB 185L "Lysozyme (E.C.3.2.1.17) Mutant With Cys 54Replaced By Thr, Cys 97 Replaced By Ala, Leu 99 ReplacedBy Ala (C54t,C97a,L99a) Complexed With Indole" 100.00 164 98 98 2e-87 - PDB 186L "Lysozyme (E.C.3.2.1.17) Mutant With Cys 54Replaced By Thr, Cys 97 Replaced By Ala, Leu 99 ReplacedBy Ala (C54t,C97a,L99a) Complexed With N-Butylbenzene" 100.00 164 98 98 2e-87 - PDB 187L "Lysozyme (E.C.3.2.1.17) Mutant With Cys 54Replaced By Thr, Cys 97 Replaced By Ala, Leu 99 ReplacedBy Ala (C54t,C97a,L99a) Complexed With P-Xylene" 100.00 164 98 98 2e-87 - PDB 188L "Lysozyme (E.C.3.2.1.17) Mutant With Cys 54Replaced By Thr, Cys 97 Replaced By Ala, Leu 99 ReplacedBy Ala (C54t,C97a,L99a) Complexed With O-Xylene" 100.00 164 98 98 2e-87 - PDB 190L "Mol_id: 1; Molecule: Lysozyme; Chain: Null;Ec: 3.2.1.17; Engineered: Yes; Mutation: N53a, N55a,V57a" 100.00 164 98 98 6e-88 - PDB 195L "Cavities, Core-Packing, Protein StabilityMol_id: 1; Molecule: Lysozyme; Chain: Null; Ec:3.2.1.17; Engineered: Yes; Mutation: C54t, C97a, A129l" 100.00 164 98 98 2e-87 - PDB 196L "Cavities, Core-Packing, Protein StabilityMol_id: 1; Molecule: Lysozyme; Chain: Null; Ec:3.2.1.17; Engineered: Yes; Mutation: C54t, C97a, A129m" 100.00 164 98 98 2e-87 - PDB 1C60 "A Chain A, T4 Lysozyme Mutant C54tC97AF153A INTHE PRESENCE OF 8 ATM Argon" 100.00 164 98 98 4e-87 - PDB 1C61 "A Chain A, T4 Lysozyme Mutant C54tC97AF153A INTHE PRESENCE OF 8 ATM Krypton" 100.00 164 98 98 4e-87 - PDB 1C62 "A Chain A, T4 Lysozyme Mutant C54tC97AF153A INTHE PRESENCE OF 8 ATM Xenon" 100.00 164 98 98 4e-87 - PDB 1C63 "A Chain A, T4 Lysozyme Mutant C54tC97AL121A INTHE PRESENCE OF 8 ATM Argon" 100.00 164 98 98 2e-87 - PDB 1C64 "A Chain A, T4 Lysozyme Mutant C54tC97AL121A INTHE PRESENCE OF 8 ATM Krypton" 100.00 164 98 98 2e-87 - PDB 1C65 "A Chain A, T4 Lysozyme Mutant C54tC97AL121A INTHE PRESENCE OF 8 ATM Xenon" 100.00 164 98 98 2e-87 - PDB 1C6C "A Chain A, T4 Lysozyme Mutant C54tC97AL99A INTHE PRESENCE OF 16 ATM Argon" 100.00 164 98 98 2e-87 - PDB 1C6D "A Chain A, T4 Lysozyme Mutant C54tC97AL99A INTHE PRESENCE OF 16 ATM Krypton" 100.00 164 98 98 2e-87 - PDB 1C6E "A Chain A, T4 Lysozyme Mutant C54tC97AL99A INTHE PRESENCE OF 2 ATM Xenon" 100.00 164 98 98 2e-87 - PDB 1C6F "A Chain A, T4 Lysozyme Mutant C54tC97AL99A INTHE PRESENCE OF 32 ATM Argon" 100.00 164 98 98 2e-87 - PDB 1C6G "A Chain A, T4 Lysozyme Mutant C54tC97AL99A INTHE PRESENCE OF 4 ATM Krypton" 100.00 164 98 98 2e-87 - PDB 1C6H "A Chain A, T4 Lysozyme Mutant C54tC97AL99A INTHE PRESENCE OF 4 ATM Xenon" 100.00 164 98 98 2e-87 - PDB 1C6I "A Chain A, T4 Lysozyme Mutant C54tC97AL99A INTHE PRESENCE OF 8 ATM Argon" 100.00 164 98 98 2e-87 - PDB 1C6J "A Chain A, T4 Lysozyme Mutant C54tC97AL99A INTHE PRESENCE OF 8 ATM Krypton" 100.00 164 98 98 2e-87 - PDB 1C6K "A Chain A, T4 Lysozyme Mutant C54tC97AL99A INTHE PRESENCE OF 8 ATM Xenon" 100.00 164 98 98 2e-87 - PDB 1C6P "A Chain A, T4 Lysozyme Mutant C54tC97A IN THEPRESENCE OF 8 ATM ARGON" 100.00 164 99 99 5e-88 - PDB 1C6Q "A Chain A, T4 Lysozyme Mutant C54tC97A IN THEPRESENCE OF 8 ATM Krypton" 100.00 164 99 99 5e-88 - PDB 1C6T "A Chain A, T4 Lysozyme Mutant C54tC97A IN THEPRESENCE OF 8 ATM XENON" 100.00 164 99 99 5e-88 - PDB 1CTW "A Chain A, T4 Lysozyme Mutant I78a" 100.00 164 98 98 2e-87 - PDB 1CU0 "A Chain A, T4 Lysozyme Mutant I78m" 100.00 164 98 99 1e-87 - PDB 1CU2 "A Chain A, T4 Lysozyme Mutant L84m" 100.00 164 98 99 8e-88 - PDB 1CU3 "A Chain A, T4 Lysozyme Mutant V87m" 100.00 164 98 99 1e-87 - PDB 1CU5 "A Chain A, T4 Lysozyme Mutant L91m" 100.00 164 98 99 8e-88 - PDB 1CU6 "A Chain A, T4 Lysozyme Mutant L91a" 100.00 164 98 98 2e-87 - PDB 1CUP "A Chain A, Methionine Core Mutant Of T4Lysozyme" 100.00 164 98 99 1e-87 - PDB 1CUQ "A Chain A, T4 Lysozyme Mutant V103m" 100.00 164 98 99 1e-87 - PDB 1CV0 "A Chain A, T4 Lysozyme Mutant F104m" 100.00 164 98 98 2e-87 - PDB 1CV1 "A Chain A, T4 Lysozyme Mutant V111m" 100.00 164 98 99 1e-87 - PDB 1CV3 "A Chain A, T4 Lysozyme Mutant L121m" 100.00 164 98 99 8e-88 - PDB 1CV4 "A Chain A, T4 Lysozyme Mutant L118m" 100.00 164 98 99 8e-88 - PDB 1CV5 "A Chain A, T4 Lysozyme Mutant L133m" 100.00 164 98 99 8e-88 - PDB 1CV6 "A Chain A, T4 Lysozyme Mutant V149m" 100.00 164 98 99 1e-87 - PDB 1CVK "A Chain A, T4 Lysozyme Mutant L118a" 100.00 164 98 98 2e-87 - PDB 1D2W "A Chain A, N-Terminal Domain Core MethionineMutation" 100.00 164 98 99 1e-87 - PDB 1D2Y "A Chain A, N-Terminal Domain Core MethionineMutation" 100.00 164 98 99 1e-87 - PDB 1D3F "A Chain A, N-Terminal Domain Core MethionineMutation" 100.00 164 98 99 1e-87 - PDB 1D3J "A Chain A, N-Terminal Domain Core MethionineMutation" 100.00 164 98 99 8e-88 - PDB 1G06 "A Chain A, Crystal Structure Of T4 LysozymeMutant V149s" 100.00 164 98 98 2e-87 - PDB 1G07 "A Chain A, Crystal Structure Of T4 LysozymeMutant V149c" 100.00 164 98 98 2e-87 - PDB 1G0G "A Chain A, Crystal Structure Of T4 LysozymeMutant T152a" 100.00 164 98 98 2e-87 - PDB 1G0J "A Chain A, Crystal Structure Of T4 LysozymeMutant T152s" 100.00 164 98 99 1e-87 - PDB 1G0K "A Chain A, Crystal Structure Of T4 LysozymeMutant T152c" 100.00 164 98 98 2e-87 - PDB 1G0L "A Chain A, Crystal Structure Of T4 LysozymeMutant T152v" 100.00 164 98 98 2e-87 - PDB 1G0M "A Chain A, Crystal Structure Of T4 LysozymeMutant T152i" 100.00 164 98 98 2e-87 - PDB 1G0P "A Chain A, Crystal Structure Of T4 LysozymeMutant V149g" 100.00 164 98 98 3e-87 - PDB 1G0Q "A Chain A, Crystal Structure Of T4 LysozymeMutant V149i" 100.00 164 98 99 6e-88 - PDB 1G1V "A Chain A, T4 Lysozyme Mutant C54tC97AI58T" 100.00 164 98 98 2e-87 - PDB 1G1W "A Chain A, T4 Lysozyme Mutant C54tC97AQ105M" 100.00 164 98 98 2e-87 - PDB 1I6S "A Chain A, T4 Lysozyme Mutant C54tC97AN101A" 100.00 164 98 98 4e-87 - PDB 1L01 "Lysozyme (E.C.3.2.1.17) (Double Mutant WithThr 155 Replaced By Ala And Thr 157 Replaced By Ile)(T155a,T157i)" 100.00 164 99 99 6e-89 - PDB 1L35 "Lysozyme (E.C.3.2.1.17) (Mutant With Ile 3Replaced By Tyr, Cys 54 Replaced By Thr, Cys 97 ReplacedBy Ala, Ile 9 Replaced By Cys, And Leu 164 Replaced ByCys) (C54T, C97a, I9c, And L164c)" 100.00 164 98 98 5e-87 - PDB 1L36 "Lysozyme (E.C.3.2.1.17) Mutant With Glu 128Replaced By Ala, Val 131 Replaced By Ala, Asn 132Replaced By Ala (E128a, V131a, N132a) (Three AlanineSubstitutions)" 100.00 164 98 98 4e-88 - PDB 1L39 "Lysozyme (E.C.3.2.1.17) (Mutant With Cys 54Replaced By Thr, Cys 97 Replaced By Ala, Asn 144Replaced By Glu) (C54T,C97A,N144E)" 100.00 164 98 98 2e-87 - PDB 1L40 "Lysozyme (E.C.3.2.1.17) (Mutant With Cys 54Replaced By Thr, Cys 97 Replaced By Ala, Asn 144Replaced By Glu) (C54T,C97A,N144E)" 100.00 164 98 98 2e-87 - PDB 1L49 "Lysozyme (E.C.3.2.1.17) (Mutant With Ala 98Replaced By Val, Thr 152 Replaced By Ser) (A98V,T152S)" 100.00 164 99 99 3e-89 - PDB 1L50 "Lysozyme (E.C.3.2.1.17) (Mutant With Ala 98Replaced By Val, Val 149 Replaced By Cys, Thr 152Replaced By Ser) (A98V,V149C,T152S)" 100.00 164 98 99 1e-88 - PDB 1L51 "Lysozyme (E.C.3.2.1.17) (Mutant With Ala 98Replaced By Val, Val 149 Replaced By Ile, Thr 152Replaced By Ser) (A98V,V149I,T152S)" 100.00 164 98 99 3e-89 - PDB 1L54 "Lysozyme (E.C.3.2.1.17) (Mutant With Cys 54Replaced By Thr, Cys 97 Replaced By Ala, Met 102Replaced By Lys) (C54T,C97A,M102K)" 100.00 164 98 98 2e-87 - PDB 1L55 "Lysozyme (E.C.3.2.1.17) (Mutant With Cys 54Replaced By Thr, Asp 92 Replaced By Asn, Cys 97 ReplacedBy Ala) (C54T,D92N,C97A)" 100.00 164 98 99 2e-87 - PDB 1L59 "Lysozyme (E.C.3.2.1.17) (Mutant With Cys 54Replaced By Thr, Cys 97 Replaced By Ala, Thr 109Replaced By Asn) (C54T,C97A,T109N)" 100.00 164 98 98 2e-87 - PDB 1L61 "Lysozyme (E.C.3.2.1.17) (Mutant With Ser 38Replaced By Asn, Cys 54 Replaced By Thr, Cys 97 ReplacedBy Ala) (S38N,C54T,C97A)" 100.00 164 98 99 1e-87 - PDB 1L62 "Lysozyme (E.C.3.2.1.17) (Mutant With Cys 54Replaced By Thr, Cys 97 Replaced By Ala, Thr 109Replaced By Asp) (C54T,C97A,T109D)" 100.00 164 98 98 2e-87 - PDB 1L63 "Lysozyme (E.C.3.2.1.17) (Mutant With Cys 54Replaced By Thr, Cys 97 Replaced By Ala) (C54T,C97A)" 100.00 164 99 99 5e-88 - PDB 1L65 "Lysozyme (E.C.3.2.1.17) (Mutant With Asp 47Replaced By Ala, Cys 54 Replaced By Thr, Cys 97 ReplacedBy Ala) (D47A,C54T,C97A)" 100.00 164 98 98 4e-87 - PDB 1L66 "Lysozyme (E.C.3.2.1.17) (Mutant With Lys 43Replaced By Ala, Cys 54 Replaced By Thr, Cys 97 ReplacedBy Ala) (K43A,C54T,C97A)" 100.00 164 98 98 2e-87 - PDB 1L67 "Lysozyme (E.C.3.2.1.17) (Mutant With Leu 46Replaced By Ala, Cys 54 Replaced By Thr, Cys 97 ReplacedBy Ala) (L46A,C54T,C97A)" 100.00 164 98 98 2e-87 - PDB 1L68 "Lysozyme (E.C.3.2.1.17) (Mutant With Ser 44Replaced By Ala, Cys 54 Replaced By Thr, Cys 97 ReplacedBy Ala) (S44A,C54T,C97A)" 100.00 164 98 99 1e-87 - PDB 1L70 "Lysozyme (E.C.3.2.1.17) (Mutant With Val 131Replaced By Ala, Asn 132 Replaced By Ala) (V131A,N132A)" 100.00 164 99 99 7e-89 - PDB 1L71 "Lysozyme (E.C.3.2.1.17) (Mutant With Glu 128Replaced By Ala, Val 131 Replaced By Ala) (E128A,V131A)" 100.00 164 99 99 4e-89 - PDB 1L72 "Lysozyme (E.C.3.2.1.17) (Mutant With Asp 127Replaced By Ala, Glu 128 Replaced By Ala) (D127A,E128A)" 100.00 164 99 99 1e-88 - PDB 1L76 "Lysozyme (E.C.3.2.1.17) (Mutant With Cys 54Replaced By Thr, Asp 72 Replaced By Pro, Cys 97 ReplacedBy Ala) (C54T,D72P,C97A)" 100.00 164 98 98 3e-87 - PDB 1L77 "Lysozyme (E.C.3.2.1.17) (Mutant With Cys 54Replaced By Thr, Cys 97 Replaced By Ala, Met 102Replaced By Leu) (C54t,C97a,M102l)" 100.00 164 98 99 1e-87 - PDB 1L83 "Lysozyme (E.C.3.2.1.17) Mutant With Cys 54Replaced By Thr, Cys 97 Replaced By Ala, Leu 99 ReplacedBy Ala (C54t,C97a, L99a) Complex With Benzene" 100.00 164 98 98 2e-87 - PDB 1L85 "Lysozyme (E.C.3.2.1.17) Mutant With Cys 54Replaced By Thr, Cys 97 Replaced By Ala, Phe 153Replaced By Ala (C54t,C97a, F153a)" 100.00 164 98 98 4e-87 - PDB 1L86 "Lysozyme (E.C.3.2.1.17) Mutant With Cys 54Replaced By Thr, Cys 97 Replaced By Ala, Phe 153Replaced By Ile (C54t,C97a, F153i)" 100.00 164 98 98 2e-87 - PDB 1L87 "Lysozyme (E.C.3.2.1.17) Mutant With Cys 54Replaced By Thr, Cys 97 Replaced By Ala, Phe 153Replaced By Leu (C54t,C97a, F153l)" 100.00 164 98 98 2e-87 - PDB 1L88 "Lysozyme (E.C.3.2.1.17) Mutant With Cys 54Replaced By Thr, Cys 97 Replaced By Ala, Phe 153Replaced By Met (C54t,C97a, F153m)" 100.00 164 98 98 2e-87 - PDB 1L90 "Lysozyme (E.C.3.2.1.17) Mutant With Cys 54Replaced By Thr, Cys 97 Replaced By Ala, Leu 99 ReplacedBy Ala (C54t,C97a, L99a)" 100.00 164 98 98 2e-87 - PDB 1L91 "Lysozyme (E.C.3.2.1.17) Mutant With Cys 54Replaced By Thr, Cys 97 Replaced By Ala, Leu 99 ReplacedBy Phe (C54t,C97a, L99f)" 100.00 164 98 98 1e-87 - PDB 1L92 "Lysozyme (E.C.3.2.1.17) Mutant With Cys 54Replaced By Thr, Cys 97 Replaced By Ala, Leu 99 ReplacedBy Ile (C54t,C97a, L99i)" 100.00 164 98 99 8e-88 - PDB 1L93 "Lysozyme (E.C.3.2.1.17) Mutant With Cys 54Replaced By Thr, Cys 97 Replaced By Ala, Leu 99 ReplacedBy Met (C54t,C97a, L99m)" 100.00 164 98 99 8e-88 - PDB 1L94 "Lysozyme (E.C.3.2.1.17) Mutant With Cys 54Replaced By Thr, Cys 97 Replaced By Ala, Leu 99 ReplacedBy Val (C54t,C97a, L99v)" 100.00 164 98 99 1e-87 - PDB 1L95 "Lysozyme (E.C.3.2.1.17) Mutant With Cys 54Replaced By Thr, Cys 97 Replaced By Ala, Phe 153Replaced By Val (C54t,C97a, F153v)" 100.00 164 98 98 3e-87 - PDB 1LGU "A Chain A, T4 Lysozyme Mutant L99aM102Q" 100.00 164 99 99 4e-89 - PDB 1LGW "A Chain A, T4 Lysozyme Mutant L99aM102Q BOUNDBY 2-Fluoroaniline" 100.00 164 99 99 4e-89 - PDB 1LGX "A Chain A, T4 Lysozyme Mutant L99aM102Q BOUNDBY 3,5-Difluoroaniline" 100.00 164 99 99 4e-89 - PDB 1LI2 "A Chain A, T4 Lysozyme Mutant L99aM102Q BOUNDBY PHENOL" 100.00 164 99 99 4e-89 - PDB 1LI3 "A Chain A, T4 Lysozyme Mutant L99aM102Q BOUNDBY 3-Chlorophenol" 100.00 164 99 99 4e-89 - PDB 1LI6 "A Chain A, T4 Lysozyme Mutant L99aM102Q BOUNDBY 5-Methylpyrrole" 100.00 164 99 99 4e-89 - PDB 1LLH "A Chain A, Are Carboxy Terminii Of HelicesCoded By The Local Sequence Or By Tertiary StructureContacts" 100.00 164 98 98 2e-87 - PDB 1LW9 "A Chain A, Multiple Methionine SubstitutionsAre Tolerated In T4 Lysozyme And Have Coupled Effects OnFolding And Stability" 100.00 164 99 99 5e-88 - PDB 1LYE "Lysozyme Mutant With Cys 54 Replaced By Thr,Thr 59 Replaced By Val, Cys 97 Replaced By Ala(C54t,T59v,C97a)" 100.00 164 98 98 2e-87 - PDB 1LYF "Lysozyme Mutant With Cys 54 Replaced By Thr,Thr 59 Replaced By Ser, Cys 97 Replaced By Ala(C54t,T59s,C97a)" 100.00 164 98 99 1e-87 - PDB 1LYG "Lysozyme Mutant With Cys 54 Replaced By Thr,Thr 59 Replaced By Asn, Cys 97 Replaced By Ala(C54t,T59n,C97a)" 100.00 164 98 98 2e-87 - PDB 1LYH "Lysozyme Mutant With Cys 54 Replaced By Thr,Thr 59 Replaced By Gly, Cys 97 Replaced By Ala(C54t,T59g,C97a)" 100.00 164 98 98 3e-87 - PDB 1LYI "Lysozyme Mutant With Cys 54 Replaced By Thr,Thr 59 Replaced By Asp, Cys 97 Replaced By Ala(C54t,T59d,C97a)" 100.00 164 98 98 2e-87 - PDB 1LYJ "Lysozyme Mutant With Cys 54 Replaced By Thr,Thr 59 Replaced By Ala, Cys 97 Replaced By Ala(C54t,T59a,C97a)" 100.00 164 98 98 2e-87 - PDB 1NHB "Lysozyme (E.C.3.2.1.17) Mutant With Cys 54Replaced By Thr, Cys 97 Replaced By Ala, And Leu 99Replaced By Ala (C54t,C97a,L99a) (L99a Binding Site IsOccupied By Ethylbenzene)" 100.00 164 98 98 2e-87 - PDB 1OV5 "A Chain A, T4 Lysozyme Cavity Mutant L99aM102QBOUND WITH 2- Allylphenol" 100.00 164 99 99 4e-89 - PDB 1OV7 "A Chain A, T4 Lysozyme Cavity Mutant L99aM102QBOUND WITH 2-Allyl-6- Methyl-Phenol" 100.00 164 99 99 4e-89 - PDB 1OVH "A Chain A, T4 Lysozyme Cavity Mutant L99aM102QBOUND WITH 2-Chloro-6- Methyl-Aniline" 100.00 164 99 99 4e-89 - PDB 1OVJ "A Chain A, T4 Lysozyme Cavity Mutant L99aM102QBOUND WITH 3-Fluoro-2- Methyl_aniline" 100.00 164 99 99 4e-89 - PDB 1OVK "A Chain A, T4 Lysozyme Cavity Mutant L99aM102QBOUND WITH N-Allyl- Aniline" 100.00 164 99 99 4e-89 - PDB 1OWY "A Chain A, T4 Lysozyme Cavity Mutant L99aM102QBOUND WITH 2-Propyl- Aniline" 100.00 164 99 99 4e-89 - PDB 1OWZ "A Chain A, T4 Lysozyme Cavity Mutant L99aM102QBOUND WITH 4- Fluorophenethyl Alcohol" 100.00 164 99 99 4e-89 - PDB 1P2L "A Chain A, T4 Lysozyme Core Repacking MutantV87iTA" 100.00 164 98 99 6e-88 - PDB 1P2R "A Chain A, T4 Lysozyme Core Repacking MutantI78vTA" 100.00 164 98 99 6e-88 - PDB 1P36 "A Chain A, T4 Lyoszyme Core Repacking MutantI100vTA" 100.00 164 98 99 6e-88 - PDB 1P46 "A Chain A, T4 Lysozyme Core Repacking MutantM106iTA" 100.00 164 98 99 1e-87 - PDB 1P64 "A Chain A, T4 Lysozyme Core Repacking MutantL133fTA" 100.00 164 98 98 1e-87 - PDB 1P6Y "A Chain A, T4 Lysozyme Core Repacking MutantM120yTA" 100.00 164 98 98 2e-87 - PDB 1P7S "A Chain A, T4 Lysozyme Core Repacking MutantV103iTA" 100.00 164 98 99 6e-88 - PDB 1PQO "A Chain A, T4 Lysozyme Core Repacking MutantL118iTA" 100.00 164 98 99 8e-88 - PDB 1QSQ "A Chain A, Cavity Creating Mutation" 100.00 164 98 98 2e-87 - PDB 1QT3 "A Chain A, T26d Mutant Of T4 Lysozyme" 100.00 164 98 98 2e-87 - PDB 1QT4 "A Chain A, T26q Mutant Of T4 Lysozyme" 100.00 164 98 98 2e-87 - PDB 1QT5 "A Chain A, D20e Mutant Structure Of T4 Lysozyme" 100.00 164 98 99 1e-87 - PDB 1QT6 "A Chain A, E11h Mutant Of T4 Lysozyme" 100.00 164 98 98 2e-87 - PDB 1QT7 "A Chain A, E11n Mutant Of T4 Lysozyme" 100.00 164 98 98 2e-87 - PDB 1QT8 "A Chain A, T26h Mutant Of T4 Lysozyme" 100.00 164 98 98 3e-87 - PDB 1QTH "A Chain A, The Introduction Of Strain And ItsEffects On The Structure And Stability Of T4 Lysozyme" 100.00 164 98 98 2e-87 - PDB 1QTV "A Chain A, T26e Apo Structure Of T4 Lysozyme" 100.00 164 98 98 2e-87 - PDB 1QTZ "A Chain A, D20c Mutant Of T4 Lysozyme" 100.00 164 98 98 5e-87 - PDB 1TLA "Lysozyme (E.C.3.2.1.17) (Mutant With Cys 54Replaced By Thr, Cys 97 Replaced By Ala, Ser 117Replaced By Phe) (C54t,C97a,S117f)" 100.00 164 98 98 2e-87 - PDB 200L "Cavities, Core-Packing, Protein StabilityMol_id: 1; Molecule: Lysozyme; Chain: Null; Ec:3.2.1.17; Engineered: Yes; Mutation: C54t, C97a, L121a" 100.00 164 98 98 2e-87 - PDB 206L "Phage T4 Lysozyme" 100.00 164 98 99 1e-87 - PDB 216L "A Chain A, Lysozyme (E.C.3.2.1.17) Mutant WithSer 44 Replaced By Trp, Cys 54 Replaced By Thr, Cys 97Replaced By Ala (S44w, C54t, C97a)" 100.00 164 98 98 3e-87 - PDB 217L "Lysozyme (E.C.3.2.1.17) Mutant With Ser 44Replaced By Glu, Cys 54 Replaced By Thr, Cys 97 ReplacedBy Ala (S44e,C54t, C97a)" 100.00 164 98 98 1e-87 - PDB 219L "Protein Structure Plasticity Exemplified ByInsertion And Deletion Mutants In T4 Lysozyme" 100.00 164 99 99 5e-88 - PDB 220L "Generating Ligand Binding Sites In T4Lysozyme Using Deficiency-Creating Substitutions" 100.00 164 98 98 2e-87 - PDB 221L "Lysozyme (E.C.3.2.1.17) Mutant With Ala 49Replaced By Ser, Cys 54 Replaced By Thr, Cys 97 ReplacedBy Ala (A49s,C54t, C97a)" 100.00 164 98 99 1e-87 - PDB 222L "Generating Ligand Binding Sites In T4Lysozyme Using Deficiency-Creating Substitutions" 100.00 164 98 98 2e-87 - PDB 224L "Lysozyme (E.C.3.2.1.17) Mutant With Cys 54Replaced By Thr, Ala 93 Replaced By Ser, Cys 97 ReplacedBy Ala (C54t,A93s, C97a)" 100.00 164 98 99 1e-87 - PDB 227L "Generating Ligand Binding Sites In T4Lysozyme Using Deficiency-Creating Substitutions" 100.00 164 98 98 4e-87 - PDB 228L "Generating Ligand Binding Sites In T4Lysozyme Using Deficiency-Creating Substitutions" 100.00 164 98 98 4e-87 - PDB 229L "Generating Ligand Binding Sites In T4Lysozyme Using Deficiency-Creating Substitutions" 100.00 164 98 98 2e-87 - PDB 230L "T4 Lysozyme Mutant M6l" 100.00 164 98 99 1e-87 - PDB 231L "T4 Lysozyme Mutant M106k" 100.00 164 98 98 2e-87 - PDB 232L "T4 Lysozyme Mutant M120k" 100.00 164 98 98 2e-87 - PDB 233L "T4 Lysozyme Mutant M120l" 100.00 164 98 99 1e-87 - PDB 234L "T4 Lysozyme Mutant M106l" 100.00 164 98 99 1e-87 - PDB 235L "The Response Of T4 Lysozyme To Large-To-SmallSubstitutions Within The Core And Its Relation To TheHydrophobic Effect" 100.00 164 98 98 1e-87 - PDB 236L "The Response Of T4 Lysozyme To Large-To-SmallSubstitutions Within The Core And Its Relation To TheHydrophobic Effect" 100.00 164 98 98 1e-87 - PDB 237L "The Response Of T4 Lysozyme To Large-To-SmallSubstitutions Within The Core And Its Relation To TheHydrophobic Effect" 100.00 164 98 98 1e-87 - PDB 238L "The Response Of T4 Lysozyme To Large-To-SmallSubstitutions Within The Core And Its Relation To TheHydrophobic Effect" 100.00 164 98 98 1e-87 - PDB 239L "The Response Of T4 Lysozyme To Large-To-SmallSubstitutions Within The Core And Its Relation To TheHydrophobic Effect" 100.00 164 98 98 2e-87 - PDB 240L "The Response Of T4 Lysozyme To Large-To-SmallSubstitutions Within The Core And Its Relation To TheHydrophobic Effect" 100.00 164 98 98 2e-87 - PDB 241L "The Response Of T4 Lysozyme To Large-To-SmallSubstitutions Within The Core And Its Relation To TheHydrophobic Effect" 100.00 164 98 98 2e-87 - PDB 242L "The Response Of T4 Lysozyme To Large-To-SmallSubstitutions Within The Core And Its Relation To TheHydrophobic Effect" 100.00 164 98 98 2e-87 - PDB 243L "The Response Of T4 Lysozyme To Large-To-SmallSubstitutions Within The Core And Its Relation To TheHydrophobic Effect" 100.00 164 98 98 2e-87 - PDB 244L "The Response Of T4 Lysozyme To Large-To-SmallSubstitutions Within The Core And Its Relation To TheHydrophobic Effect" 100.00 164 98 98 2e-87 - PDB 245L "The Response Of T4 Lysozyme To Large-To-SmallSubstitutions Within The Core And Its Relation To TheHydrophobic Effect" 100.00 164 98 98 2e-87 - PDB 246L "The Response Of T4 Lysozyme To Large-To-SmallSubstitutions Within The Core And Its Relation To TheHydrophobic Effect" 100.00 164 98 98 4e-87 - PDB 247L "The Response Of T4 Lysozyme To Large-To-SmallSubstitutions Within The Core And Its Relation To TheHydrophobic Effect" 100.00 164 98 98 2e-87 - PDB 253L Lysozyme 100.00 164 98 98 4e-87 - PDB 254L Lysozyme 100.00 164 98 98 2e-87 - PDB 255L Hydrolase 100.00 164 98 99 2e-87 - PDB 2L78 "Lysozyme (E.C.3.2.1.17) (Mutant With Cys 54Replaced By Thr, Cys 97 Replaced By Ala, Val 111Replaced By Ile) (C54t,C97a,V111i)" 100.00 164 98 99 6e-88 - PDB 151L "Lysozyme (E.C.3.2.1.17) Mutant With Thr 34,Lys 35, Ser 36 And Pro 37 Replaced By Alanine(T34a,K35a,S36a,P37a)" 100.00 164 98 98 1e-87 - PDB 155L "Lysozyme (E.C.3.2.1.17) Mutant With Cys 54Replaced By Thr, Cys 97 Replaced By Ala, Thr 115Replaced By Ala, Ser 117 Replaced By Ala(C54t,C97a,T115a,S117a)" 100.00 164 98 98 4e-87 - PDB 156L "Lysozyme (E.C.3.2.1.17) Mutant With Cys 54Replaced By Thr, Cys 97 Replaced By Ala, Thr 115Replaced By Ala, Arg 119 Replaced By Ala(C54t,C97a,T115a,R119a)" 100.00 164 98 98 9e-87 - PDB 158L "Lysozyme (E.C.3.2.1.17) Mutant With Cys 54Replaced By Thr, Cys 97 Replaced By Ala, Ser 117Replaced By Ala, Arg 119 Replaced By Ala(C54t,C97a,S117a,R119a)" 100.00 164 98 98 5e-87 - PDB 159L "Lysozyme (E.C.3.2.1.17) Mutant With Cys 54Replaced By Thr, Cys 97 Replaced By Ala, Arg 119Replaced By Ala, Gln 123 Replaced By Ala(C54t,C97a,R119a,Q123a)" 100.00 164 98 98 10e-87 - PDB 173L "Lysozyme (E.C.3.2.1.17) Mutant With Lys 16Replaced By Glu, Arg 119 Replaced By Glu, Lys 135Replaced By Glu, Lys 147 Replaced By Glu(K16e,R119e,K135e,K147e)" 100.00 164 98 99 3e-88 - PDB 198L "Cavities, Core-Packing, Protein StabilityMol_id: 1; Molecule: Lysozyme; Chain: Null; Ec:3.2.1.17; Engineered: Yes; Mutation: C54t, C97a, L121a,A129l" 100.00 164 98 98 7e-87 - PDB 199L "Cavities, Core-Packing, Protein StabilityMol_id: 1; Molecule: Lysozyme; Chain: Null; Ec:3.2.1.17; Engineered: Yes; Mutation: C54t, C97a, L121a,A129m" 100.00 164 98 98 7e-87 - PDB 1C66 "A Chain A, T4 Lysozyme MutantC54tC97AL121AL133A IN THE PRESENCE OF 8 Atm Argon" 100.00 164 98 98 7e-87 - PDB 1C67 "A Chain A, T4 Lysozyme MutantC54tC97AL121AL133A IN THE PRESENCE OF 8 Atm Krypton" 100.00 164 98 98 7e-87 - PDB 1C68 "A Chain A, T4 Lysozyme MutantC54tC97AL121AL133A IN THE PRESENCE OF 8 Atm Xenon" 100.00 164 98 98 7e-87 - PDB 1L41 "Lysozyme (E.C.3.2.1.17) (Mutant With Cys 54Replaced By Thr, Lys 83 Replaced By His, Cys 97 ReplacedBy Ala, Ala 112 Replaced By Asp) (C54T,K83H,C97A,A112D)" 100.00 164 98 98 10e-87 - PDB 1L73 "Lysozyme (E.C.3.2.1.17) (Mutant With Asp 127Replaced By Ala, Glu 128 Replaced By Ala, Val 131Replaced By Ala, Asn 132 Replaced By Ala)(D127A,E128A,V131A,N132A)" 100.00 164 98 98 3e-87 - PDB 1L74 "Lysozyme (E.C.3.2.1.17) (Mutant With Glu 128Replaced By Ala, Val 131 Replaced By Ala, Asn 132Replaced By Ala, Leu 133 Replaced By Ala)(E128A,V131A,N132A,L133A)" 100.00 164 98 98 1e-87 - PDB 1L79 "Lysozyme (E.C.3.2.1.17) (Mutant With Cys 54Replaced By Thr, Cys 97 Replaced By Ala, Leu 99 ReplacedBy Phe, Val 111 Replaced By Ile) (C54t,C97a,L99f,V111i)" 100.00 164 98 98 2e-87 - PDB 1PQM "A Chain A, T4 Lysozyme Core Repacking MutantV149iT152VTA" 100.00 164 98 98 2e-87 - PDB 248L "The Response Of T4 Lysozyme To Large-To-SmallSubstitutions Within The Core And Its Relation To TheHydrophobic Effect" 100.00 164 98 98 7e-87 - PDB 249L "The Response Of T4 Lysozyme To Large-To-SmallSubstitutions Within The Core And Its Relation To TheHydrophobic Effect" 100.00 164 98 98 7e-87 - PDB 250L "The Response Of T4 Lysozyme To Large-To-SmallSubstitutions Within The Core And Its Relation To TheHydrophobic Effect" 100.00 164 98 98 7e-87 - PDB 251L "The Response Of T4 Lysozyme To Large-To-SmallSubstitutions Within The Core And Its Relation To TheHydrophobic Effect" 100.00 164 98 98 7e-87 - PDB 212L "Protein Structure Plasticity Exemplified ByInsertion And Deletion Mutants In T4 Lysozyme" 97.62 168 99 99 5e-88 - PDB 1JTM "A Chain A, Alternative Structures Of ASequence Extended T4 Lysozyme Show That The HighlyConserved Beta-Sheet Has Weak Intrinsic FoldingPropensity" 92.13 178 99 99 5e-88 - PDB 1JTN "A Chain A, Alternative Structures Of ASequence Extended T4 Lysozyme Show That The HighlyConserved Beta-Sheet Region Has Weak Intrinsic FoldingPropensity" 92.13 178 99 99 5e-88 - EMBL CAA28212.1 "gene e product (AA 1-184) [Enterobacteriaphage T4]" 100.00 164 99 99 2e-88 - GenBank AAA72629.1 lysozyme 100.00 164 100 100 3e-90 - GenBank AAA72664.1 "synthetic T4-lysozyme" 100.00 164 100 100 3e-90 - GenBank AAD42568.1 "e Lysozyme murein hydrolase[Enterobacteria phage T4]" 100.00 164 99 99 2e-88 - PIR LZBPT4 "lysozyme (EC 3.2.1.17) [validated] - phage T4" 100.00 164 100 100 3e-90 - PIR A61356 "lysozyme (EC 3.2.1.17) - phage T2" 100.00 164 98 99 1e-88 - REF NP_049736.1 "e Lysozyme murein hydrolase[Enterobacteria phage T4]" 100.00 164 99 99 2e-88 - SWISS-PROT P00720 "LYCV_BPT4 Lysozyme (Lysis protein) (Muramidase)(Endolysin)" 100.00 164 100 100 3e-90 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Strain - - $T4_lysozyme 'Escherichia coli bacteriophage' ? 'wild type T4' - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Genus - _Species - _Strain - - $T4_lysozyme 'not available' Escherichia coli generic - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - ? ? ? ? - - stop_ - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_condition_set_one - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 5.6 . na - temperature 293 . K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chem_shift_reference_par_set_one - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Chem_shift_value - - DSS H 0 - 'liquid ammonia' N 0 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_assignment_data_set_one - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_one - - stop_ - - _Sample_conditions_label $sample_condition_set_one - _Chem_shift_reference_set_label $chem_shift_reference_par_set_one - _Mol_system_component_name 'T4 lysozyme' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 MET N N 38.50 . 1 - 2 2 ASN H H 6.99 . 1 - 3 2 ASN HA H 4.49 . 1 - 4 2 ASN N N 115.50 . 1 - 5 3 ILE H H 8.89 . 1 - 6 3 ILE HA H 4.12 . 1 - 7 3 ILE N N 117.20 . 1 - 8 4 PHE H H 7.56 . 1 - 9 4 PHE HA H 3.83 . 1 - 10 4 PHE HB2 H 3.05 . 2 - 11 4 PHE HB3 H 3.17 . 2 - 12 4 PHE HD1 H 6.77 . 1 - 13 4 PHE HD2 H 6.77 . 1 - 14 4 PHE HE1 H 6.93 . 1 - 15 4 PHE HE2 H 6.93 . 1 - 16 4 PHE HZ H 6.99 . 1 - 17 4 PHE N N 122.90 . 1 - 18 5 GLU H H 8.06 . 1 - 19 5 GLU HA H 3.70 . 1 - 20 5 GLU HB2 H 1.80 . 1 - 21 5 GLU HB3 H 1.80 . 1 - 22 5 GLU N N 117.80 . 1 - 23 6 MET H H 7.84 . 1 - 24 6 MET HA H 3.30 . 1 - 25 6 MET N N 117.90 . 1 - 26 7 LEU H H 7.91 . 1 - 27 7 LEU HA H 3.97 . 1 - 28 7 LEU N N 117.60 . 1 - 29 8 ARG H H 8.48 . 1 - 30 8 ARG HA H 3.41 . 1 - 31 8 ARG HB2 H 1.73 . 1 - 32 8 ARG HB3 H 1.73 . 1 - 33 8 ARG N N 122.50 . 1 - 34 9 ILE H H 7.52 . 1 - 35 9 ILE HA H 3.54 . 1 - 36 9 ILE HB H 2.08 . 1 - 37 9 ILE N N 119.40 . 1 - 38 10 ASP H H 7.97 . 1 - 39 10 ASP HA H 4.49 . 1 - 40 10 ASP HB2 H 2.60 . 1 - 41 10 ASP HB3 H 2.60 . 1 - 42 10 ASP N N 117.70 . 1 - 43 11 GLU H H 8.98 . 1 - 44 11 GLU HA H 4.59 . 1 - 45 11 GLU HB2 H 1.93 . 2 - 46 11 GLU HB3 H 2.11 . 2 - 47 11 GLU HG2 H 2.30 . 1 - 48 11 GLU HG3 H 2.30 . 1 - 49 11 GLU N N 117.60 . 1 - 50 12 GLY H H 7.40 . 1 - 51 12 GLY HA2 H 3.77 . 2 - 52 12 GLY HA3 H 4.13 . 2 - 53 12 GLY N N 108.90 . 1 - 54 13 LEU H H 7.98 . 1 - 55 13 LEU HA H 4.40 . 1 - 56 13 LEU HB2 H 1.69 . 1 - 57 13 LEU HB3 H 1.69 . 1 - 58 13 LEU N N 118.70 . 1 - 59 14 ARG H H 8.05 . 1 - 60 14 ARG HA H 4.69 . 1 - 61 14 ARG HB2 H 1.90 . 1 - 62 14 ARG HB3 H 1.90 . 1 - 63 14 ARG N N 127.10 . 1 - 64 15 LEU H H 8.83 . 1 - 65 15 LEU HA H 4.36 . 1 - 66 15 LEU HB2 H 1.60 . 1 - 67 15 LEU HB3 H 1.60 . 1 - 68 15 LEU N N 122.70 . 1 - 69 16 LYS H H 7.15 . 1 - 70 16 LYS HA H 5.43 . 1 - 71 16 LYS HB2 H 1.78 . 2 - 72 16 LYS HB3 H 1.93 . 2 - 73 16 LYS HG2 H 1.53 . 1 - 74 16 LYS HG3 H 1.53 . 1 - 75 16 LYS N N 114.30 . 1 - 76 17 ILE H H 7.53 . 1 - 77 17 ILE N N 120.00 . 1 - 78 18 TYR H H 9.48 . 1 - 79 18 TYR HA H 5.13 . 1 - 80 18 TYR HB2 H 3.01 . 2 - 81 18 TYR HB3 H 3.11 . 2 - 82 18 TYR HD1 H 7.19 . 1 - 83 18 TYR HD2 H 7.19 . 1 - 84 18 TYR HE1 H 6.57 . 1 - 85 18 TYR HE2 H 6.57 . 1 - 86 18 TYR N N 127.60 . 1 - 87 19 LYS H H 8.35 . 1 - 88 19 LYS HA H 4.58 . 1 - 89 19 LYS HB2 H 1.59 . 1 - 90 19 LYS HB3 H 1.59 . 1 - 91 19 LYS N N 120.50 . 1 - 92 20 ASP H H 8.54 . 1 - 93 20 ASP HA H 4.60 . 1 - 94 20 ASP N N 124.50 . 1 - 95 21 THR H H 8.00 . 1 - 96 21 THR HA H 4.00 . 1 - 97 21 THR HB H 4.32 . 1 - 98 21 THR HG2 H 1.38 . 1 - 99 21 THR N N 109.80 . 1 - 100 22 GLU H H 7.99 . 1 - 101 22 GLU HA H 4.17 . 1 - 102 22 GLU HB2 H 1.70 . 1 - 103 22 GLU HB3 H 1.70 . 1 - 104 22 GLU N N 119.90 . 1 - 105 23 GLY H H 7.88 . 1 - 106 23 GLY HA2 H 3.34 . 2 - 107 23 GLY HA3 H 3.98 . 2 - 108 23 GLY N N 106.70 . 1 - 109 24 TYR H H 8.16 . 1 - 110 24 TYR HA H 4.97 . 1 - 111 24 TYR HB2 H 2.91 . 2 - 112 24 TYR HB3 H 2.97 . 2 - 113 24 TYR HD1 H 7.12 . 1 - 114 24 TYR HD2 H 7.12 . 1 - 115 24 TYR HE1 H 6.81 . 1 - 116 24 TYR HE2 H 6.81 . 1 - 117 24 TYR N N 120.80 . 1 - 118 25 TYR H H 8.73 . 1 - 119 25 TYR HA H 4.90 . 1 - 120 25 TYR HB2 H 2.81 . 1 - 121 25 TYR HB3 H 2.81 . 1 - 122 25 TYR HD1 H 7.01 . 1 - 123 25 TYR HD2 H 7.01 . 1 - 124 25 TYR HE1 H 6.71 . 1 - 125 25 TYR HE2 H 6.71 . 1 - 126 25 TYR N N 122.70 . 1 - 127 26 THR H H 9.37 . 1 - 128 26 THR HA H 5.06 . 1 - 129 26 THR HB H 2.80 . 1 - 130 26 THR HG2 H 1.02 . 1 - 131 26 THR N N 121.20 . 1 - 132 27 ILE H H 8.85 . 1 - 133 27 ILE HA H 4.61 . 1 - 134 27 ILE N N 120.90 . 1 - 135 28 GLY H H 8.47 . 1 - 136 28 GLY HA2 H 3.58 . 2 - 137 28 GLY HA3 H 4.28 . 2 - 138 28 GLY N N 111.90 . 1 - 139 29 ILE H H 9.79 . 1 - 140 29 ILE HA H 4.75 . 1 - 141 29 ILE HB H 1.97 . 1 - 142 29 ILE N N 130.60 . 1 - 143 30 GLY H H 7.94 . 1 - 144 30 GLY N N 108.60 . 1 - 145 31 HIS H H 8.44 . 1 - 146 31 HIS HA H 4.61 . 1 - 147 31 HIS HB2 H 3.68 . 1 - 148 31 HIS HB3 H 3.68 . 1 - 149 31 HIS ND1 N 188.00 . 1 - 150 31 HIS NE2 N 174.40 . 1 - 151 31 HIS HD2 H 8.65 . 1 - 152 31 HIS HE1 H 6.38 . 1 - 153 31 HIS N N 116.20 . 1 - 154 32 LEU H H 8.17 . 1 - 155 32 LEU HA H 4.06 . 1 - 156 32 LEU HB2 H 1.41 . 1 - 157 32 LEU HB3 H 1.41 . 1 - 158 32 LEU N N 132.30 . 1 - 159 33 LEU H H 9.18 . 1 - 160 33 LEU HA H 4.48 . 1 - 161 33 LEU HB2 H 1.73 . 1 - 162 33 LEU HB3 H 1.73 . 1 - 163 33 LEU N N 125.60 . 1 - 164 34 THR H H 7.31 . 1 - 165 34 THR HA H 4.48 . 1 - 166 34 THR N N 109.50 . 1 - 167 35 LYS H H 8.61 . 1 - 168 35 LYS HA H 4.26 . 1 - 169 35 LYS HB2 H 1.42 . 1 - 170 35 LYS HB3 H 1.42 . 1 - 171 35 LYS N N 124.70 . 1 - 172 36 SER H H 8.81 . 1 - 173 36 SER HA H 4.66 . 1 - 174 36 SER HB2 H 3.88 . 2 - 175 36 SER HB3 H 4.03 . 2 - 176 36 SER N N 119.40 . 1 - 177 38 SER H H 8.26 . 1 - 178 38 SER HA H 4.74 . 1 - 179 38 SER HB2 H 3.88 . 1 - 180 38 SER HB3 H 3.88 . 1 - 181 38 SER N N 116.00 . 1 - 182 39 LEU H H 9.00 . 1 - 183 39 LEU HA H 3.37 . 1 - 184 39 LEU HB2 H 1.71 . 1 - 185 39 LEU HB3 H 1.71 . 1 - 186 39 LEU N N 133.00 . 1 - 187 40 ASN H H 8.31 . 1 - 188 40 ASN HA H 4.29 . 1 - 189 40 ASN HB2 H 2.62 . 2 - 190 40 ASN HB3 H 2.73 . 2 - 191 40 ASN N N 116.80 . 1 - 192 41 ALA H H 7.77 . 1 - 193 41 ALA HA H 4.24 . 1 - 194 41 ALA HB H 1.63 . 1 - 195 41 ALA N N 123.80 . 1 - 196 42 ALA H H 7.62 . 1 - 197 42 ALA HA H 3.74 . 1 - 198 42 ALA HB H 1.23 . 1 - 199 42 ALA N N 120.80 . 1 - 200 43 LYS H H 8.49 . 1 - 201 43 LYS HA H 3.73 . 1 - 202 43 LYS HB2 H 1.88 . 1 - 203 43 LYS HB3 H 1.88 . 1 - 204 43 LYS N N 116.50 . 1 - 205 44 SER H H 7.98 . 1 - 206 44 SER HA H 4.30 . 1 - 207 44 SER HB2 H 4.02 . 1 - 208 44 SER HB3 H 4.02 . 1 - 209 44 SER N N 114.30 . 1 - 210 45 GLU H H 8.16 . 1 - 211 45 GLU HA H 4.14 . 1 - 212 45 GLU HB2 H 2.02 . 1 - 213 45 GLU HB3 H 2.02 . 1 - 214 45 GLU N N 120.20 . 1 - 215 46 LEU H H 8.33 . 1 - 216 46 LEU HA H 3.97 . 1 - 217 46 LEU N N 122.00 . 1 - 218 47 ASP H H 8.12 . 1 - 219 47 ASP HA H 4.85 . 1 - 220 47 ASP HB2 H 2.72 . 1 - 221 47 ASP HB3 H 2.72 . 1 - 222 47 ASP N N 119.50 . 1 - 223 48 LYS H H 7.84 . 1 - 224 48 LYS HA H 4.02 . 1 - 225 48 LYS HB2 H 1.92 . 1 - 226 48 LYS HB3 H 1.92 . 1 - 227 48 LYS HG2 H 1.42 . 2 - 228 48 LYS HG3 H 1.61 . 2 - 229 48 LYS N N 120.60 . 1 - 230 49 ALA H H 8.00 . 1 - 231 49 ALA HA H 4.18 . 1 - 232 49 ALA HB H 1.50 . 1 - 233 49 ALA N N 121.00 . 1 - 234 50 ILE H H 8.32 . 1 - 235 50 ILE HA H 4.07 . 1 - 236 50 ILE HB H 1.96 . 1 - 237 50 ILE HG12 H 0.93 . 1 - 238 50 ILE HG13 H 0.93 . 1 - 239 50 ILE HG2 H 0.93 . 1 - 240 50 ILE N N 114.40 . 1 - 241 51 GLY H H 8.36 . 1 - 242 51 GLY HA2 H 3.77 . 2 - 243 51 GLY HA3 H 4.17 . 2 - 244 51 GLY N N 108.60 . 1 - 245 52 ARG H H 7.65 . 1 - 246 52 ARG HA H 4.56 . 1 - 247 52 ARG HB2 H 1.74 . 1 - 248 52 ARG HB3 H 1.74 . 1 - 249 52 ARG N N 115.90 . 1 - 250 53 ASN H H 8.32 . 1 - 251 53 ASN HA H 4.72 . 1 - 252 53 ASN HB2 H 2.70 . 2 - 253 53 ASN HB3 H 2.85 . 2 - 254 53 ASN N N 115.90 . 1 - 255 54 CYS H H 9.28 . 1 - 256 54 CYS HA H 4.50 . 1 - 257 54 CYS HB2 H 3.05 . 1 - 258 54 CYS HB3 H 3.05 . 1 - 259 54 CYS N N 125.10 . 1 - 260 55 ASN H H 9.45 . 1 - 261 55 ASN HA H 4.32 . 1 - 262 55 ASN HB2 H 2.57 . 2 - 263 55 ASN HB3 H 3.14 . 2 - 264 55 ASN N N 120.00 . 1 - 265 56 GLY H H 9.10 . 1 - 266 56 GLY HA2 H 3.31 . 2 - 267 56 GLY HA3 H 4.09 . 2 - 268 56 GLY N N 101.70 . 1 - 269 57 VAL H H 7.54 . 1 - 270 57 VAL HA H 5.18 . 1 - 271 57 VAL HB H 1.96 . 1 - 272 57 VAL HG1 H 0.99 . 1 - 273 57 VAL HG2 H 0.99 . 1 - 274 57 VAL N N 120.30 . 1 - 275 58 ILE H H 8.60 . 1 - 276 58 ILE HA H 4.90 . 1 - 277 58 ILE N N 116.40 . 1 - 278 59 THR H H 8.76 . 1 - 279 59 THR HA H 4.64 . 1 - 280 59 THR N N 108.80 . 1 - 281 60 LYS H H 9.17 . 1 - 282 60 LYS HA H 3.88 . 1 - 283 60 LYS N N 121.20 . 1 - 284 61 ASP H H 8.29 . 1 - 285 61 ASP HA H 4.38 . 1 - 286 61 ASP HB2 H 2.60 . 1 - 287 61 ASP HB3 H 2.60 . 1 - 288 61 ASP N N 117.20 . 1 - 289 62 GLU H H 7.73 . 1 - 290 62 GLU HA H 3.90 . 1 - 291 62 GLU HB2 H 2.58 . 1 - 292 62 GLU HB3 H 2.58 . 1 - 293 62 GLU N N 121.50 . 1 - 294 63 ALA H H 8.57 . 1 - 295 63 ALA HA H 3.91 . 1 - 296 63 ALA HB H 1.51 . 1 - 297 63 ALA N N 121.10 . 1 - 298 64 GLU H H 8.43 . 1 - 299 64 GLU HA H 3.88 . 1 - 300 64 GLU N N 120.40 . 1 - 301 65 LYS H H 7.76 . 1 - 302 65 LYS HA H 4.12 . 1 - 303 65 LYS HB2 H 1.98 . 1 - 304 65 LYS HB3 H 1.98 . 1 - 305 65 LYS N N 121.10 . 1 - 306 66 LEU H H 7.83 . 1 - 307 66 LEU HA H 3.91 . 1 - 308 66 LEU HB2 H 1.77 . 1 - 309 66 LEU HB3 H 1.77 . 1 - 310 66 LEU N N 118.20 . 1 - 311 67 PHE H H 8.22 . 1 - 312 67 PHE HA H 5.07 . 1 - 313 67 PHE HB2 H 3.39 . 1 - 314 67 PHE HB3 H 3.39 . 1 - 315 67 PHE HD1 H 7.57 . 1 - 316 67 PHE HD2 H 7.57 . 1 - 317 67 PHE HE1 H 7.04 . 1 - 318 67 PHE HE2 H 7.04 . 1 - 319 67 PHE N N 118.70 . 1 - 320 68 ASN H H 8.71 . 1 - 321 68 ASN HA H 4.29 . 1 - 322 68 ASN HB2 H 2.93 . 1 - 323 68 ASN HB3 H 2.93 . 1 - 324 68 ASN N N 117.90 . 1 - 325 69 GLN H H 7.65 . 1 - 326 69 GLN HA H 4.23 . 1 - 327 69 GLN HB2 H 2.44 . 1 - 328 69 GLN HB3 H 2.44 . 1 - 329 69 GLN N N 118.60 . 1 - 330 70 ASP H H 8.52 . 1 - 331 70 ASP HA H 4.64 . 1 - 332 70 ASP HB2 H 3.22 . 1 - 333 70 ASP HB3 H 3.22 . 1 - 334 70 ASP N N 123.20 . 1 - 335 71 VAL H H 9.20 . 1 - 336 71 VAL HA H 3.64 . 1 - 337 71 VAL HB H 1.94 . 1 - 338 71 VAL HG1 H 0.47 . 2 - 339 71 VAL HG2 H 0.84 . 2 - 340 71 VAL N N 124.80 . 1 - 341 72 ASP H H 7.75 . 1 - 342 72 ASP HA H 4.38 . 1 - 343 72 ASP HB2 H 2.87 . 1 - 344 72 ASP HB3 H 2.87 . 1 - 345 72 ASP N N 119.40 . 1 - 346 73 ALA H H 8.10 . 1 - 347 73 ALA HA H 4.04 . 1 - 348 73 ALA HB H 1.58 . 1 - 349 73 ALA N N 119.80 . 1 - 350 74 ALA H H 8.18 . 1 - 351 74 ALA HA H 4.19 . 1 - 352 74 ALA HB H 1.50 . 1 - 353 74 ALA N N 123.20 . 1 - 354 75 VAL H H 8.59 . 1 - 355 75 VAL HA H 3.26 . 1 - 356 75 VAL HB H 2.16 . 1 - 357 75 VAL HG1 H 0.78 . 2 - 358 75 VAL HG2 H 1.05 . 2 - 359 75 VAL N N 119.30 . 1 - 360 76 ARG H H 8.22 . 1 - 361 76 ARG HA H 3.82 . 1 - 362 76 ARG HB2 H 1.90 . 1 - 363 76 ARG HB3 H 1.90 . 1 - 364 76 ARG N N 117.60 . 1 - 365 77 GLY H H 7.92 . 1 - 366 77 GLY HA2 H 3.70 . 2 - 367 77 GLY HA3 H 3.86 . 2 - 368 77 GLY N N 105.40 . 1 - 369 78 ILE H H 7.96 . 1 - 370 78 ILE HA H 3.35 . 1 - 371 78 ILE HB H 1.79 . 1 - 372 78 ILE N N 122.50 . 1 - 373 79 LEU H H 7.93 . 1 - 374 79 LEU HA H 3.80 . 1 - 375 79 LEU N N 113.90 . 1 - 376 80 ARG H H 7.46 . 1 - 377 80 ARG HA H 4.36 . 1 - 378 80 ARG HB2 H 1.86 . 1 - 379 80 ARG HB3 H 1.86 . 1 - 380 80 ARG N N 115.90 . 1 - 381 81 ASN H H 7.63 . 1 - 382 81 ASN HA H 4.76 . 1 - 383 81 ASN N N 121.60 . 1 - 384 82 ALA H H 9.01 . 1 - 385 82 ALA HA H 4.10 . 1 - 386 82 ALA HB H 1.48 . 1 - 387 82 ALA N N 128.90 . 1 - 388 83 LYS H H 8.22 . 1 - 389 83 LYS HA H 4.34 . 1 - 390 83 LYS HB2 H 1.91 . 1 - 391 83 LYS HB3 H 1.91 . 1 - 392 83 LYS N N 113.40 . 1 - 393 84 LEU H H 7.90 . 1 - 394 84 LEU HA H 4.41 . 1 - 395 84 LEU HB2 H 2.16 . 1 - 396 84 LEU HB3 H 2.16 . 1 - 397 84 LEU N N 115.60 . 1 - 398 85 LYS H H 8.87 . 1 - 399 85 LYS HA H 3.88 . 1 - 400 85 LYS N N 122.90 . 1 - 401 87 VAL H H 6.80 . 1 - 402 87 VAL HA H 3.51 . 1 - 403 87 VAL HB H 2.28 . 1 - 404 87 VAL HG1 H 0.95 . 2 - 405 87 VAL HG2 H 1.11 . 2 - 406 87 VAL N N 115.60 . 1 - 407 88 TYR H H 8.43 . 1 - 408 88 TYR HA H 3.72 . 1 - 409 88 TYR HB2 H 3.13 . 1 - 410 88 TYR HB3 H 3.13 . 1 - 411 88 TYR HD1 H 7.03 . 1 - 412 88 TYR HD2 H 7.03 . 1 - 413 88 TYR HE1 H 6.73 . 1 - 414 88 TYR HE2 H 6.73 . 1 - 415 88 TYR N N 121.60 . 1 - 416 89 ASP H H 9.21 . 1 - 417 89 ASP HA H 4.31 . 1 - 418 89 ASP HB2 H 2.68 . 1 - 419 89 ASP HB3 H 2.68 . 1 - 420 89 ASP N N 117.40 . 1 - 421 90 SER H H 7.34 . 1 - 422 90 SER HA H 4.44 . 1 - 423 90 SER HB2 H 4.12 . 1 - 424 90 SER HB3 H 4.12 . 1 - 425 90 SER N N 112.60 . 1 - 426 91 LEU H H 7.30 . 1 - 427 91 LEU HA H 4.47 . 1 - 428 91 LEU HB2 H 2.34 . 1 - 429 91 LEU HB3 H 2.34 . 1 - 430 91 LEU N N 121.90 . 1 - 431 92 ASP H H 7.36 . 1 - 432 92 ASP HA H 4.64 . 1 - 433 92 ASP N N 114.30 . 1 - 434 93 ALA H H 8.72 . 1 - 435 93 ALA HA H 3.83 . 1 - 436 93 ALA HB H 1.55 . 1 - 437 93 ALA N N 119.40 . 1 - 438 94 VAL H H 7.77 . 1 - 439 94 VAL HA H 3.18 . 1 - 440 94 VAL HB H 1.32 . 1 - 441 94 VAL HG1 H 0.78 . 2 - 442 94 VAL HG2 H 0.56 . 2 - 443 94 VAL N N 117.40 . 1 - 444 95 ARG H H 7.94 . 1 - 445 95 ARG HA H 3.39 . 1 - 446 95 ARG HB2 H 1.64 . 1 - 447 95 ARG HB3 H 1.64 . 1 - 448 95 ARG N N 118.70 . 1 - 449 96 ARG H H 8.77 . 1 - 450 96 ARG HA H 3.70 . 1 - 451 96 ARG N N 118.00 . 1 - 452 97 CYS H H 7.30 . 1 - 453 97 CYS HA H 4.08 . 1 - 454 97 CYS N N 115.00 . 1 - 455 98 ALA H H 6.89 . 1 - 456 98 ALA HA H 3.68 . 1 - 457 98 ALA HB H 0.41 . 1 - 458 98 ALA N N 120.80 . 1 - 459 99 LEU H H 7.41 . 1 - 460 99 LEU HA H 4.22 . 1 - 461 99 LEU HB2 H 2.29 . 1 - 462 99 LEU HB3 H 2.29 . 1 - 463 99 LEU N N 118.50 . 1 - 464 100 ILE H H 8.55 . 1 - 465 100 ILE HA H 3.42 . 1 - 466 100 ILE HB H 1.87 . 1 - 467 100 ILE N N 118.30 . 1 - 468 101 ASN H H 8.28 . 1 - 469 101 ASN HA H 4.06 . 1 - 470 101 ASN N N 118.50 . 1 - 471 102 MET H H 7.58 . 1 - 472 102 MET HA H 4.36 . 1 - 473 102 MET HB2 H 2.19 . 1 - 474 102 MET HB3 H 2.19 . 1 - 475 102 MET N N 115.00 . 1 - 476 103 VAL H H 8.10 . 1 - 477 103 VAL HA H 3.32 . 1 - 478 103 VAL HB H 2.22 . 1 - 479 103 VAL HG1 H 0.90 . 1 - 480 103 VAL HG2 H 0.90 . 1 - 481 103 VAL N N 119.90 . 1 - 482 104 PHE H H 9.26 . 1 - 483 104 PHE HA H 4.13 . 1 - 484 104 PHE HB2 H 3.24 . 2 - 485 104 PHE HB3 H 3.39 . 2 - 486 104 PHE HD1 H 7.31 . 1 - 487 104 PHE HD2 H 7.31 . 1 - 488 104 PHE N N 123.60 . 1 - 489 105 GLN H H 8.03 . 1 - 490 105 GLN HA H 4.42 . 1 - 491 105 GLN HB2 H 2.21 . 1 - 492 105 GLN HB3 H 2.21 . 1 - 493 105 GLN N N 116.80 . 1 - 494 106 MET H H 8.65 . 1 - 495 106 MET HA H 4.78 . 1 - 496 106 MET HB2 H 2.15 . 1 - 497 106 MET HB3 H 2.15 . 1 - 498 106 MET N N 112.80 . 1 - 499 107 GLY H H 8.47 . 1 - 500 107 GLY HA2 H 3.97 . 2 - 501 107 GLY HA3 H 4.49 . 2 - 502 107 GLY N N 111.20 . 1 - 503 108 GLU H H 9.05 . 1 - 504 108 GLU HA H 3.68 . 1 - 505 108 GLU HB2 H 1.89 . 2 - 506 108 GLU HB3 H 2.00 . 2 - 507 108 GLU HG2 H 2.24 . 1 - 508 108 GLU HG3 H 2.24 . 1 - 509 108 GLU N N 119.80 . 1 - 510 109 THR H H 8.38 . 1 - 511 109 THR HA H 3.84 . 1 - 512 109 THR HB H 4.13 . 1 - 513 109 THR HG2 H 1.23 . 1 - 514 109 THR N N 112.00 . 1 - 515 110 GLY H H 7.77 . 1 - 516 110 GLY HA2 H 3.59 . 2 - 517 110 GLY HA3 H 3.82 . 2 - 518 110 GLY N N 109.00 . 1 - 519 111 VAL H H 7.66 . 1 - 520 111 VAL HA H 3.65 . 1 - 521 111 VAL HB H 1.85 . 1 - 522 111 VAL HG1 H 0.84 . 2 - 523 111 VAL HG2 H 0.93 . 2 - 524 111 VAL N N 121.50 . 1 - 525 112 ALA H H 8.13 . 1 - 526 112 ALA HA H 3.88 . 1 - 527 112 ALA HB H 1.43 . 1 - 528 112 ALA N N 118.40 . 1 - 529 113 GLY H H 7.28 . 1 - 530 113 GLY HA2 H 4.15 . 2 - 531 113 GLY HA3 H 3.80 . 2 - 532 113 GLY N N 101.40 . 1 - 533 114 PHE H H 7.99 . 1 - 534 114 PHE HA H 5.03 . 1 - 535 114 PHE HB2 H 3.13 . 2 - 536 114 PHE HB3 H 3.35 . 2 - 537 114 PHE HD1 H 7.50 . 1 - 538 114 PHE HD2 H 7.50 . 1 - 539 114 PHE HE1 H 7.27 . 1 - 540 114 PHE HE2 H 7.27 . 1 - 541 114 PHE HZ H 7.21 . 1 - 542 114 PHE N N 123.70 . 1 - 543 115 THR H H 7.87 . 1 - 544 115 THR HA H 3.69 . 1 - 545 115 THR HB H 4.07 . 1 - 546 115 THR HG2 H 1.27 . 1 - 547 115 THR N N 114.20 . 1 - 548 116 ASN H H 8.76 . 1 - 549 116 ASN HA H 4.54 . 1 - 550 116 ASN HB2 H 2.71 . 2 - 551 116 ASN HB3 H 2.98 . 2 - 552 116 ASN N N 118.80 . 1 - 553 117 SER H H 8.45 . 1 - 554 117 SER HA H 4.19 . 1 - 555 117 SER HB2 H 4.00 . 1 - 556 117 SER HB3 H 4.00 . 1 - 557 117 SER N N 118.30 . 1 - 558 118 LEU H H 8.59 . 1 - 559 118 LEU HA H 3.87 . 1 - 560 118 LEU HB2 H 1.91 . 1 - 561 118 LEU HB3 H 1.91 . 1 - 562 118 LEU N N 119.80 . 1 - 563 119 ARG H H 7.50 . 1 - 564 119 ARG HA H 4.08 . 1 - 565 119 ARG HB2 H 1.96 . 1 - 566 119 ARG HB3 H 1.96 . 1 - 567 119 ARG N N 118.50 . 1 - 568 120 MET H H 7.72 . 1 - 569 120 MET HA H 3.97 . 1 - 570 120 MET N N 116.30 . 1 - 571 121 LEU H H 8.20 . 1 - 572 121 LEU HA H 3.87 . 1 - 573 121 LEU N N 118.40 . 1 - 574 122 GLN H H 8.23 . 1 - 575 122 GLN HA H 3.98 . 1 - 576 122 GLN HB2 H 2.28 . 1 - 577 122 GLN HB3 H 2.28 . 1 - 578 122 GLN N N 120.50 . 1 - 579 123 GLN H H 7.33 . 1 - 580 123 GLN HA H 4.10 . 1 - 581 123 GLN HB2 H 1.74 . 1 - 582 123 GLN HB3 H 1.74 . 1 - 583 123 GLN N N 113.40 . 1 - 584 124 LYS H H 7.42 . 1 - 585 124 LYS HA H 1.40 . 1 - 586 124 LYS N N 114.20 . 1 - 587 125 ARG H H 7.77 . 1 - 588 125 ARG HA H 4.24 . 1 - 589 125 ARG HB2 H 1.42 . 1 - 590 125 ARG HB3 H 1.42 . 1 - 591 125 ARG N N 119.80 . 1 - 592 126 TRP H H 6.76 . 1 - 593 126 TRP HA H 4.35 . 1 - 594 126 TRP HB2 H 3.27 . 2 - 595 126 TRP HB3 H 3.87 . 2 - 596 126 TRP NE1 N 132.00 . 1 - 597 126 TRP HD1 H 7.42 . 1 - 598 126 TRP HE1 H 10.38 . 1 - 599 126 TRP HE3 H 7.26 . 1 - 600 126 TRP HZ2 H 7.58 . 1 - 601 126 TRP HZ3 H 6.92 . 1 - 602 126 TRP HH2 H 7.35 . 1 - 603 126 TRP N N 118.40 . 1 - 604 127 ASP H H 8.59 . 1 - 605 127 ASP HA H 4.43 . 1 - 606 127 ASP HB2 H 2.72 . 1 - 607 127 ASP HB3 H 2.72 . 1 - 608 127 ASP N N 116.40 . 1 - 609 128 GLU H H 8.33 . 1 - 610 128 GLU HA H 3.97 . 1 - 611 128 GLU HB2 H 2.11 . 1 - 612 128 GLU HB3 H 2.11 . 1 - 613 128 GLU N N 120.40 . 1 - 614 129 ALA H H 8.66 . 1 - 615 129 ALA HA H 4.00 . 1 - 616 129 ALA HB H 1.32 . 1 - 617 129 ALA N N 122.20 . 1 - 618 130 ALA H H 8.20 . 1 - 619 130 ALA HA H 4.07 . 1 - 620 130 ALA HB H 1.59 . 1 - 621 130 ALA N N 118.60 . 1 - 622 131 VAL H H 7.82 . 1 - 623 131 VAL HA H 3.60 . 1 - 624 131 VAL HB H 2.13 . 1 - 625 131 VAL HG1 H 0.92 . 2 - 626 131 VAL HG2 H 1.09 . 2 - 627 131 VAL N N 117.90 . 1 - 628 132 ASN H H 7.74 . 1 - 629 132 ASN HA H 4.33 . 1 - 630 132 ASN HB2 H 2.77 . 1 - 631 132 ASN HB3 H 2.77 . 1 - 632 132 ASN N N 118.00 . 1 - 633 133 LEU H H 9.01 . 1 - 634 133 LEU HA H 4.20 . 1 - 635 133 LEU HB2 H 2.09 . 1 - 636 133 LEU HB3 H 2.09 . 1 - 637 133 LEU N N 121.80 . 1 - 638 134 ALA H H 7.39 . 1 - 639 134 ALA HA H 3.67 . 1 - 640 134 ALA HB H 0.90 . 1 - 641 134 ALA N N 119.20 . 1 - 642 135 LYS H H 7.18 . 1 - 643 135 LYS HA H 4.42 . 1 - 644 135 LYS HB2 H 1.84 . 1 - 645 135 LYS HB3 H 1.84 . 1 - 646 135 LYS N N 117.90 . 1 - 647 136 SER H H 7.56 . 1 - 648 136 SER HA H 4.66 . 1 - 649 136 SER HB2 H 4.79 . 1 - 650 136 SER HB3 H 4.79 . 1 - 651 136 SER N N 113.00 . 1 - 652 137 ARG H H 8.96 . 1 - 653 137 ARG HA H 4.26 . 1 - 654 137 ARG HB2 H 2.02 . 1 - 655 137 ARG HB3 H 2.02 . 1 - 656 137 ARG N N 122.80 . 1 - 657 138 TRP H H 8.17 . 1 - 658 138 TRP HA H 4.55 . 1 - 659 138 TRP HB2 H 3.59 . 2 - 660 138 TRP HB3 H 3.68 . 2 - 661 138 TRP NE1 N 131.40 . 1 - 662 138 TRP HD1 H 7.30 . 1 - 663 138 TRP HE1 H 10.21 . 1 - 664 138 TRP HE3 H 7.78 . 1 - 665 138 TRP HZ2 H 7.66 . 1 - 666 138 TRP HZ3 H 6.95 . 1 - 667 138 TRP HH2 H 7.16 . 1 - 668 138 TRP N N 120.30 . 1 - 669 139 TYR H H 7.60 . 1 - 670 139 TYR HD1 H 6.71 . 1 - 671 139 TYR HD2 H 6.71 . 1 - 672 139 TYR HE1 H 6.63 . 1 - 673 139 TYR HE2 H 6.63 . 1 - 674 139 TYR N N 117.60 . 1 - 675 140 ASN H H 7.27 . 1 - 676 140 ASN HA H 4.37 . 1 - 677 140 ASN HB2 H 2.84 . 2 - 678 140 ASN HB3 H 2.89 . 2 - 679 140 ASN N N 110.60 . 1 - 680 141 GLN H H 8.32 . 1 - 681 141 GLN HA H 4.22 . 1 - 682 141 GLN HB2 H 2.22 . 2 - 683 141 GLN HB3 H 2.37 . 2 - 684 141 GLN N N 118.20 . 1 - 685 142 THR H H 7.62 . 1 - 686 142 THR HA H 4.74 . 1 - 687 142 THR HB H 4.51 . 1 - 688 142 THR HG2 H 1.17 . 1 - 689 142 THR N N 106.30 . 1 - 690 144 ASN H H 8.00 . 1 - 691 144 ASN HA H 4.31 . 1 - 692 144 ASN HB2 H 2.62 . 1 - 693 144 ASN HB3 H 2.62 . 1 - 694 144 ASN N N 116.50 . 1 - 695 145 ARG H H 7.84 . 1 - 696 145 ARG HA H 3.91 . 1 - 697 145 ARG N N 120.60 . 1 - 698 146 ALA H H 8.07 . 1 - 699 146 ALA HA H 3.71 . 1 - 700 146 ALA HB H 0.02 . 1 - 701 146 ALA N N 118.80 . 1 - 702 147 LYS H H 8.31 . 1 - 703 147 LYS HA H 3.96 . 1 - 704 147 LYS HB2 H 1.93 . 1 - 705 147 LYS HB3 H 1.93 . 1 - 706 147 LYS N N 115.50 . 1 - 707 148 ARG H H 7.35 . 1 - 708 148 ARG HA H 3.80 . 1 - 709 148 ARG N N 119.20 . 1 - 710 149 VAL H H 8.59 . 1 - 711 149 VAL HA H 3.36 . 1 - 712 149 VAL HB H 2.58 . 1 - 713 149 VAL HG1 H 1.10 . 2 - 714 149 VAL HG2 H 1.30 . 2 - 715 149 VAL N N 124.70 . 1 - 716 150 ILE H H 9.63 . 1 - 717 150 ILE HA H 3.90 . 1 - 718 150 ILE HB H 2.11 . 1 - 719 150 ILE N N 120.00 . 1 - 720 151 THR H H 8.67 . 1 - 721 151 THR HA H 3.95 . 1 - 722 151 THR HB H 4.24 . 1 - 723 151 THR HG2 H 1.31 . 1 - 724 151 THR N N 117.40 . 1 - 725 152 THR H H 7.90 . 1 - 726 152 THR HA H 3.95 . 1 - 727 152 THR HB H 4.31 . 1 - 728 152 THR HG1 H 5.54 . 1 - 729 152 THR HG2 H 0.56 . 1 - 730 152 THR N N 121.90 . 1 - 731 153 PHE H H 8.27 . 1 - 732 153 PHE HA H 4.14 . 1 - 733 153 PHE HB2 H 3.33 . 1 - 734 153 PHE HB3 H 3.33 . 1 - 735 153 PHE HD1 H 6.95 . 1 - 736 153 PHE HD2 H 6.95 . 1 - 737 153 PHE HE1 H 7.40 . 1 - 738 153 PHE HE2 H 7.40 . 1 - 739 153 PHE HZ H 6.72 . 1 - 740 153 PHE N N 119.80 . 1 - 741 154 ARG H H 9.06 . 1 - 742 154 ARG HA H 4.10 . 1 - 743 154 ARG HB2 H 2.09 . 1 - 744 154 ARG HB3 H 2.09 . 1 - 745 154 ARG N N 118.70 . 1 - 746 155 THR H H 8.19 . 1 - 747 155 THR HA H 4.26 . 1 - 748 155 THR N N 103.80 . 1 - 749 156 GLY H H 8.49 . 1 - 750 156 GLY HA2 H 3.15 . 2 - 751 156 GLY HA3 H 3.68 . 2 - 752 156 GLY N N 111.30 . 1 - 753 157 THR H H 7.61 . 1 - 754 157 THR HA H 4.67 . 1 - 755 157 THR HB H 4.40 . 1 - 756 157 THR HG2 H 1.09 . 1 - 757 157 THR N N 107.80 . 1 - 758 158 TRP H H 8.66 . 1 - 759 158 TRP HA H 5.11 . 1 - 760 158 TRP HB2 H 2.99 . 2 - 761 158 TRP HB3 H 3.79 . 2 - 762 158 TRP NE1 N 129.70 . 1 - 763 158 TRP HD1 H 7.23 . 1 - 764 158 TRP HE1 H 9.97 . 1 - 765 158 TRP HE3 H 7.27 . 1 - 766 158 TRP HZ2 H 7.42 . 1 - 767 158 TRP HZ3 H 6.38 . 1 - 768 158 TRP HH2 H 6.93 . 1 - 769 158 TRP N N 117.40 . 1 - 770 159 ASP H H 7.99 . 1 - 771 159 ASP HA H 4.31 . 1 - 772 159 ASP N N 119.40 . 1 - 773 160 ALA H H 9.12 . 1 - 774 160 ALA HA H 4.21 . 1 - 775 160 ALA HB H 1.24 . 1 - 776 160 ALA N N 119.20 . 1 - 777 161 TYR H H 8.06 . 1 - 778 161 TYR HA H 4.28 . 1 - 779 161 TYR HB2 H 2.79 . 1 - 780 161 TYR HB3 H 2.79 . 1 - 781 161 TYR HD1 H 7.14 . 1 - 782 161 TYR HD2 H 7.14 . 1 - 783 161 TYR HE1 H 6.61 . 1 - 784 161 TYR HE2 H 6.61 . 1 - 785 161 TYR HH H 11.29 . 1 - 786 161 TYR N N 113.30 . 1 - 787 162 LYS H H 7.26 . 1 - 788 162 LYS HA H 4.13 . 1 - 789 162 LYS HB2 H 1.81 . 1 - 790 162 LYS HB3 H 1.81 . 1 - 791 162 LYS N N 119.10 . 1 - 792 163 ASN H H 8.60 . 1 - 793 163 ASN HA H 4.59 . 1 - 794 163 ASN HB2 H 2.82 . 2 - 795 163 ASN HB3 H 2.92 . 2 - 796 163 ASN N N 116.40 . 1 - 797 164 LEU H H 7.40 . 1 - 798 164 LEU HA H 4.21 . 1 - 799 164 LEU HB2 H 1.56 . 2 - 800 164 LEU HB3 H 1.65 . 2 - 801 164 LEU N N 125.40 . 1 - - stop_ - - loop_ - _Chem_shift_value_error - - .02 - .2 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr932.str.corr b/train_model/shifts/bmr932.str.corr deleted file mode 100644 index 211397b..0000000 --- a/train_model/shifts/bmr932.str.corr +++ /dev/null @@ -1,866 +0,0 @@ -data_932 - -#Corrected using PDB structure: 2HPR_ -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 2 Q HA 5.61 4.89 -# 65 S HA 5.31 4.59 -# 66 G HA 4.32 3.61 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.12 N/A N/A N/A N/A -0.09 -# -#bmr932.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr932.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 N/A N/A N/A N/A +/-0.08 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.928 N/A N/A N/A N/A 0.749 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.132 N/A N/A N/A N/A 0.340 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Sequence-Specific 1H NMR Resonance Assignments of Bacillus subtilis HPr: Use of -Spectra Obtained from Mutants To Resolve Spectral Overlap -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Wittekind Michael . . - 2 Reizer Jonathan . . - 3 Klevit Rachel E. . - - stop_ - - _BMRB_accession_number 932 - _BMRB_flat_file_name bmr932.str - _Entry_type revision - _Submission_date 1995-07-31 - _Accession_date 1996-03-25 - _Entry_origination BMRB - _NMR_STAR_version 2.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 440 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' - 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' - 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full -; - Wittekind, Michael, Reizer, Jonathan, Klevit, Rachel E., - "Sequence-Specific 1H NMR Resonance Assignments of Bacillus subtilis HPr: - Use of Spectra Obtained from Mutants To Resolve Spectral Overlap," - Biochemistry 29, 7191-7200 (1990). -; - _Citation_title -; -Sequence-Specific 1H NMR Resonance Assignments of Bacillus subtilis HPr: Use of -Spectra Obtained from Mutants To Resolve Spectral Overlap -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Wittekind Michael . . - 2 Reizer Jonathan . . - 3 Klevit Rachel E. . - - stop_ - - _Journal_abbreviation Biochemistry - _Journal_volume 29 - _Page_first 7191 - _Page_last 7200 - _Year 1990 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_phosphocarrier_protein_HPr - _Saveframe_category molecular_system - - _Mol_system_name 'phosphocarrier protein HPr' - _Abbreviation_common ? - - loop_ - _Mol_system_component_name - _Mol_label - - 'phosphocarrier protein HPr' $phosphocarrier_protein_HPr - - stop_ - - _System_physical_state ? - _System_oligomer_state ? - _System_paramagnetic ? - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_phosphocarrier_protein_HPr - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common 'phosphocarrier protein HPr' - _Abbreviation_common ? - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 87 - _Mol_residue_sequence -; -AQKTFKVTADSGIHARPATV -LVQTASKYDADVNLEYNGKT -VNLKSIMGVMSLGIAKGAEI -TISASGADENDALNALEETM -KSEGLGQ -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 ALA 2 GLN 3 LYS 4 THR 5 PHE - 6 LYS 7 VAL 8 THR 9 ALA 10 ASP - 11 SER 12 GLY 13 ILE 14 HIS 15 ALA - 16 ARG 17 PRO 18 ALA 19 THR 20 VAL - 21 LEU 22 VAL 23 GLN 24 THR 25 ALA - 26 SER 27 LYS 28 TYR 29 ASP 30 ALA - 31 ASP 32 VAL 33 ASN 34 LEU 35 GLU - 36 TYR 37 ASN 38 GLY 39 LYS 40 THR - 41 VAL 42 ASN 43 LEU 44 LYS 45 SER - 46 ILE 47 MET 48 GLY 49 VAL 50 MET - 51 SER 52 LEU 53 GLY 54 ILE 55 ALA - 56 LYS 57 GLY 58 ALA 59 GLU 60 ILE - 61 THR 62 ILE 63 SER 64 ALA 65 SER - 66 GLY 67 ALA 68 ASP 69 GLU 70 ASN - 71 ASP 72 ALA 73 LEU 74 ASN 75 ALA - 76 LEU 77 GLU 78 GLU 79 THR 80 MET - 81 LYS 82 SER 83 GLU 84 GLY 85 LEU - 86 GLY 87 GLN - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 2HID "Refined Nmr Structure Of PhosphocarrierHistidine Containing Protein From Bacillus Subtilis" 100.00 87 98 100 4e-40 - PDB 1SPH "A Chain A, Phosphocarrier Protein (Hpr,Histidine-Containing Protein) Mutant With Ser A 46Replaced By Ala, Ser B 46 Replaced By Ala (S(46A)a,S(46 B)a)" 98.86 88 98 99 10e-41 - PDB 1KKL "H Chain H, L.Casei HprkP IN COMPLEX WITHB.SUBTILIS HPR" 87.00 100 98 99 4e-40 - EMBL CAA31317.1 "Hpr protein [Bacillus subtilis]" 98.86 88 99 100 5e-41 - EMBL CAB13263.1 "histidine-containing phosphocarrierprotein of the phosphotransferase system (PTS) (HPrprotein) [Bacillus subtilis subsp. subtilis str. 168]" 98.86 88 99 100 5e-41 - PIR WQBSPH "phosphotransferase systemphosphohistidine-containing protein [validated] -Bacillus subtilis" 98.86 88 99 100 5e-41 - REF NP_389273.1 "histidine-containing phosphocarrierprotein of the phosphotransferase system (PTS) (HPrprotein) [Bacillus subtilis]" 98.86 88 99 100 5e-41 - SWISS-PROT P08877 "PTHP_BACSU Phosphocarrier protein HPr(Histidine-containing protein)" 98.86 88 99 100 5e-41 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Genus - _Species - _Strain - - $phosphocarrier_protein_HPr . ? Bacillus subtilis generic - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - _Genus - _Species - _Strain - - $phosphocarrier_protein_HPr 'not available' Escherichia coli TG1 - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - ? ? ? ? - - stop_ - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_condition_set_one - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 6.9 . na - temperature 303 . K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chem_shift_reference_par_set_one - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Chem_shift_units - _Chem_shift_value - - TSP H ppm 0 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_assignment_data_set_one - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_one - - stop_ - - _Sample_conditions_label $sample_condition_set_one - _Chem_shift_reference_set_label $chem_shift_reference_par_set_one - _Mol_system_component_name 'phosphocarrier protein HPr' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 ALA HA H 4.35 . 1 - 2 1 ALA HB H 1.63 . 1 - 3 2 GLN H H 8.99 . 1 - 4 2 GLN HA H 5.73 . 1 - 5 2 GLN HB2 H 1.90 . 2 - 6 2 GLN HB3 H 2.17 . 2 - 7 2 GLN HG2 H 2.24 . 2 - 8 2 GLN HG3 H 2.29 . 2 - 9 3 LYS H H 8.97 . 1 - 10 3 LYS HA H 4.50 . 1 - 11 3 LYS HB2 H 1.55 . 2 - 12 3 LYS HB3 H 1.69 . 2 - 13 3 LYS HG2 H 1.27 . 2 - 14 3 LYS HG3 H 1.29 . 2 - 15 3 LYS HD2 H 1.04 . 2 - 16 3 LYS HD3 H 1.06 . 2 - 17 3 LYS HE2 H 2.89 . 1 - 18 3 LYS HE3 H 2.89 . 1 - 19 4 THR H H 8.32 . 1 - 20 4 THR HA H 5.39 . 1 - 21 4 THR HB H 3.90 . 1 - 22 4 THR HG2 H 1.30 . 1 - 23 5 PHE H H 9.44 . 1 - 24 5 PHE HA H 5.03 . 1 - 25 5 PHE HB2 H 2.94 . 2 - 26 5 PHE HB3 H 2.55 . 2 - 27 5 PHE HD1 H 7.13 . 1 - 28 5 PHE HD2 H 7.13 . 1 - 29 5 PHE HE1 H 7.22 . 1 - 30 5 PHE HE2 H 7.22 . 1 - 31 5 PHE HZ H 6.99 . 1 - 32 6 LYS H H 9.25 . 1 - 33 6 LYS HA H 5.19 . 1 - 34 6 LYS HB2 H 1.93 . 2 - 35 6 LYS HB3 H 1.96 . 2 - 36 6 LYS HG2 H 1.79 . 1 - 37 6 LYS HG3 H 1.79 . 1 - 38 6 LYS HD2 H 1.46 . 1 - 39 6 LYS HD3 H 1.46 . 1 - 40 6 LYS HE2 H 3.11 . 2 - 41 6 LYS HE3 H 3.68 . 2 - 42 7 VAL H H 9.19 . 1 - 43 7 VAL HA H 4.47 . 1 - 44 7 VAL HB H 2.41 . 1 - 45 7 VAL HG1 H 0.93 . 2 - 46 7 VAL HG2 H 1.06 . 2 - 47 8 THR H H 9.17 . 1 - 48 8 THR HA H 4.52 . 1 - 49 8 THR HB H 4.45 . 1 - 50 8 THR HG2 H 1.24 . 1 - 51 9 ALA H H 6.99 . 1 - 52 9 ALA HA H 4.44 . 1 - 53 9 ALA HB H 1.63 . 1 - 54 10 ASP H H 8.86 . 1 - 55 10 ASP HA H 4.43 . 1 - 56 10 ASP HB2 H 2.80 . 1 - 57 10 ASP HB3 H 2.80 . 1 - 58 11 SER H H 8.59 . 1 - 59 11 SER HA H 4.61 . 1 - 60 11 SER HB2 H 3.98 . 2 - 61 11 SER HB3 H 4.04 . 2 - 62 12 GLY H H 7.94 . 1 - 63 12 GLY HA2 H 3.33 . 2 - 64 12 GLY HA3 H 4.51 . 2 - 65 13 ILE H H 7.89 . 1 - 66 13 ILE HA H 4.23 . 1 - 67 13 ILE HB H 2.07 . 1 - 68 13 ILE HG12 H 1.05 . 2 - 69 13 ILE HG13 H 1.31 . 2 - 70 13 ILE HG2 H 0.67 . 1 - 71 13 ILE HD1 H 0.66 . 1 - 72 14 HIS H H 6.72 . 1 - 73 14 HIS HA H 4.98 . 1 - 74 14 HIS HB2 H 3.25 . 2 - 75 14 HIS HB3 H 3.56 . 2 - 76 14 HIS HD1 H 7.25 . 1 - 77 14 HIS HD2 H 7.25 . 1 - 78 14 HIS HE1 H 7.94 . 1 - 79 14 HIS HE2 H 7.94 . 1 - 80 15 ALA H H 8.79 . 1 - 81 15 ALA HA H 3.92 . 1 - 82 15 ALA HB H 1.60 . 1 - 83 16 ARG H H 8.24 . 1 - 84 16 ARG HA H 4.34 . 1 - 85 16 ARG HB2 H 1.79 . 2 - 86 16 ARG HB3 H 2.37 . 2 - 87 16 ARG HG2 H 2.01 . 2 - 88 16 ARG HG3 H 2.07 . 2 - 89 16 ARG HD2 H 2.93 . 2 - 90 16 ARG HD3 H 3.23 . 2 - 91 17 PRO HA H 4.44 . 1 - 92 17 PRO HB2 H 2.07 . 2 - 93 17 PRO HB3 H 2.10 . 2 - 94 17 PRO HG2 H 1.77 . 2 - 95 17 PRO HG3 H 1.87 . 2 - 96 17 PRO HD2 H 3.33 . 2 - 97 17 PRO HD3 H 3.42 . 2 - 98 18 ALA H H 8.11 . 1 - 99 18 ALA HA H 3.75 . 1 - 100 18 ALA HB H 1.31 . 1 - 101 19 THR H H 8.02 . 1 - 102 19 THR HA H 3.82 . 1 - 103 19 THR HB H 4.57 . 1 - 104 19 THR HG2 H 1.30 . 1 - 105 20 VAL H H 7.49 . 1 - 106 20 VAL HA H 3.86 . 1 - 107 20 VAL HB H 2.17 . 1 - 108 20 VAL HG1 H 1.00 . 2 - 109 20 VAL HG2 H 1.05 . 2 - 110 21 LEU H H 7.93 . 1 - 111 21 LEU HA H 3.95 . 1 - 112 21 LEU HB2 H 1.40 . 2 - 113 21 LEU HB3 H 1.97 . 2 - 114 21 LEU HG H 1.72 . 1 - 115 21 LEU HD1 H 0.73 . 1 - 116 21 LEU HD2 H 0.73 . 1 - 117 22 VAL H H 8.42 . 1 - 118 22 VAL HA H 4.26 . 1 - 119 22 VAL HB H 2.12 . 1 - 120 22 VAL HG1 H 0.93 . 2 - 121 22 VAL HG2 H 1.02 . 2 - 122 23 GLN H H 8.70 . 1 - 123 23 GLN HA H 4.10 . 1 - 124 23 GLN HB2 H 2.21 . 2 - 125 23 GLN HB3 H 2.38 . 2 - 126 23 GLN HG2 H 2.50 . 2 - 127 23 GLN HG3 H 2.67 . 2 - 128 24 THR H H 8.03 . 1 - 129 24 THR HA H 4.07 . 1 - 130 24 THR HB H 4.50 . 1 - 131 24 THR HG2 H 1.33 . 1 - 132 25 ALA H H 8.62 . 1 - 133 25 ALA HA H 4.03 . 1 - 134 25 ALA HB H 1.52 . 1 - 135 26 SER H H 8.26 . 1 - 136 26 SER HA H 4.25 . 1 - 137 27 LYS H H 7.41 . 1 - 138 27 LYS HA H 4.08 . 1 - 139 27 LYS HB2 H 1.67 . 2 - 140 27 LYS HB3 H 1.73 . 2 - 141 27 LYS HG2 H 1.37 . 1 - 142 27 LYS HG3 H 1.37 . 1 - 143 27 LYS HE2 H 3.03 . 1 - 144 27 LYS HE3 H 3.03 . 1 - 145 28 TYR H H 7.50 . 1 - 146 28 TYR HA H 4.49 . 1 - 147 28 TYR HB2 H 2.66 . 2 - 148 28 TYR HB3 H 3.24 . 2 - 149 28 TYR HD1 H 7.35 . 1 - 150 28 TYR HD2 H 7.35 . 1 - 151 28 TYR HE1 H 6.80 . 1 - 152 28 TYR HE2 H 6.80 . 1 - 153 29 ASP H H 11.24 . 1 - 154 29 ASP HA H 4.57 . 1 - 155 29 ASP HB2 H 2.76 . 1 - 156 29 ASP HB3 H 2.76 . 1 - 157 30 ALA H H 9.56 . 1 - 158 30 ALA HA H 4.26 . 1 - 159 30 ALA HB H 1.06 . 1 - 160 31 ASP H H 8.17 . 1 - 161 31 ASP HA H 4.72 . 1 - 162 31 ASP HB2 H 2.72 . 2 - 163 31 ASP HB3 H 2.77 . 2 - 164 32 VAL H H 9.11 . 1 - 165 32 VAL HA H 5.16 . 1 - 166 32 VAL HB H 1.83 . 1 - 167 32 VAL HG1 H 0.90 . 2 - 168 32 VAL HG2 H 0.95 . 2 - 169 33 ASN H H 9.26 . 1 - 170 33 ASN HA H 5.76 . 1 - 171 33 ASN HB2 H 2.53 . 2 - 172 33 ASN HB3 H 2.62 . 2 - 173 34 LEU H H 9.27 . 1 - 174 34 LEU HA H 5.21 . 1 - 175 34 LEU HB2 H 1.53 . 2 - 176 34 LEU HB3 H 1.67 . 2 - 177 34 LEU HG H 1.60 . 1 - 178 34 LEU HD1 H 0.85 . 1 - 179 34 LEU HD2 H 0.85 . 1 - 180 35 GLU H H 9.46 . 1 - 181 35 GLU HA H 5.67 . 1 - 182 35 GLU HB2 H 1.99 . 2 - 183 35 GLU HB3 H 2.15 . 2 - 184 35 GLU HG2 H 2.09 . 2 - 185 35 GLU HG3 H 2.22 . 2 - 186 36 TYR H H 9.06 . 1 - 187 36 TYR HA H 5.23 . 1 - 188 36 TYR HB2 H 2.81 . 2 - 189 36 TYR HB3 H 3.21 . 2 - 190 36 TYR HD1 H 7.35 . 1 - 191 36 TYR HD2 H 7.35 . 1 - 192 36 TYR HE1 H 7.07 . 1 - 193 36 TYR HE2 H 7.07 . 1 - 194 37 ASN H H 9.56 . 1 - 195 37 ASN HA H 4.29 . 1 - 196 37 ASN HB2 H 1.65 . 2 - 197 37 ASN HB3 H 2.87 . 2 - 198 38 GLY H H 9.08 . 1 - 199 38 GLY HA2 H 3.72 . 2 - 200 38 GLY HA3 H 4.22 . 2 - 201 39 LYS H H 8.07 . 1 - 202 39 LYS HA H 4.75 . 1 - 203 39 LYS HB2 H 1.95 . 2 - 204 39 LYS HB3 H 2.01 . 2 - 205 39 LYS HG2 H 1.55 . 2 - 206 39 LYS HG3 H 1.81 . 2 - 207 39 LYS HD2 H 1.49 . 1 - 208 39 LYS HD3 H 1.49 . 1 - 209 39 LYS HE2 H 3.10 . 1 - 210 39 LYS HE3 H 3.10 . 1 - 211 40 THR H H 8.45 . 1 - 212 40 THR HA H 5.50 . 1 - 213 40 THR HB H 3.93 . 1 - 214 40 THR HG2 H 1.15 . 1 - 215 41 VAL H H 9.35 . 1 - 216 41 VAL HA H 4.83 . 1 - 217 41 VAL HB H 2.26 . 1 - 218 41 VAL HG1 H 0.90 . 2 - 219 41 VAL HG2 H 0.99 . 2 - 220 42 ASN H H 8.48 . 1 - 221 42 ASN HA H 5.04 . 1 - 222 42 ASN HB2 H 3.03 . 2 - 223 42 ASN HB3 H 3.06 . 2 - 224 42 ASN HD21 H 7.18 . 2 - 225 42 ASN HD22 H 7.73 . 2 - 226 43 LEU H H 9.05 . 1 - 227 43 LEU HA H 4.22 . 1 - 228 43 LEU HB2 H 1.18 . 2 - 229 43 LEU HB3 H 1.59 . 2 - 230 43 LEU HG H 1.94 . 1 - 231 43 LEU HD1 H 0.95 . 2 - 232 43 LEU HD2 H 0.98 . 2 - 233 44 LYS H H 8.13 . 1 - 234 44 LYS HA H 4.49 . 1 - 235 44 LYS HB2 H 1.81 . 1 - 236 44 LYS HB3 H 1.81 . 1 - 237 45 SER H H 7.63 . 1 - 238 45 SER HA H 4.88 . 1 - 239 45 SER HB2 H 3.86 . 2 - 240 45 SER HB3 H 4.24 . 2 - 241 46 ILE H H 8.90 . 1 - 242 46 ILE HA H 3.89 . 1 - 243 46 ILE HB H 1.93 . 1 - 244 46 ILE HG12 H 1.24 . 2 - 245 46 ILE HG13 H 1.64 . 2 - 246 46 ILE HG2 H 1.04 . 1 - 247 46 ILE HD1 H 1.02 . 1 - 248 47 MET H H 8.41 . 1 - 249 47 MET HA H 3.72 . 1 - 250 47 MET HB2 H 1.09 . 2 - 251 47 MET HB3 H 2.26 . 2 - 252 48 GLY H H 8.07 . 1 - 253 48 GLY HA2 H 3.96 . 2 - 254 48 GLY HA3 H 4.09 . 2 - 255 49 VAL H H 7.93 . 1 - 256 49 VAL HA H 3.69 . 1 - 257 49 VAL HB H 2.17 . 1 - 258 49 VAL HG1 H 0.84 . 2 - 259 49 VAL HG2 H 1.12 . 2 - 260 50 MET H H 8.43 . 1 - 261 50 MET HA H 4.31 . 1 - 262 50 MET HB2 H 2.15 . 1 - 263 50 MET HB3 H 2.15 . 1 - 264 51 SER H H 8.11 . 1 - 265 51 SER HA H 4.56 . 1 - 266 52 LEU H H 7.26 . 1 - 267 52 LEU HA H 4.37 . 1 - 268 52 LEU HB2 H 1.65 . 2 - 269 52 LEU HB3 H 2.08 . 2 - 270 52 LEU HD1 H 1.12 . 1 - 271 52 LEU HD2 H 1.12 . 1 - 272 53 GLY H H 7.67 . 1 - 273 53 GLY HA2 H 3.84 . 2 - 274 53 GLY HA3 H 4.06 . 2 - 275 54 ILE H H 8.78 . 1 - 276 54 ILE HA H 3.01 . 1 - 277 54 ILE HB H 1.53 . 1 - 278 54 ILE HG12 H 0.77 . 2 - 279 54 ILE HG13 H 1.37 . 2 - 280 54 ILE HG2 H 0.58 . 1 - 281 54 ILE HD1 H -0.08 . 1 - 282 55 ALA H H 7.80 . 1 - 283 55 ALA HA H 4.67 . 1 - 284 55 ALA HB H 1.58 . 1 - 285 56 LYS H H 8.44 . 1 - 286 56 LYS HA H 3.69 . 1 - 287 56 LYS HB2 H 1.68 . 2 - 288 56 LYS HB3 H 2.20 . 2 - 289 56 LYS HG2 H 1.29 . 2 - 290 56 LYS HG3 H 1.38 . 2 - 291 56 LYS HE2 H 3.11 . 1 - 292 56 LYS HE3 H 3.11 . 1 - 293 57 GLY H H 9.02 . 1 - 294 57 GLY HA2 H 3.72 . 2 - 295 57 GLY HA3 H 4.56 . 2 - 296 58 ALA H H 7.85 . 1 - 297 58 ALA HA H 4.54 . 1 - 298 58 ALA HB H 1.61 . 1 - 299 59 GLU H H 8.55 . 1 - 300 59 GLU HA H 5.51 . 1 - 301 59 GLU HB2 H 2.10 . 2 - 302 59 GLU HB3 H 2.24 . 2 - 303 59 GLU HG2 H 2.22 . 2 - 304 59 GLU HG3 H 2.41 . 2 - 305 60 ILE H H 9.12 . 1 - 306 60 ILE HA H 5.54 . 1 - 307 60 ILE HB H 2.00 . 1 - 308 60 ILE HG12 H 1.15 . 2 - 309 60 ILE HG13 H 1.79 . 2 - 310 60 ILE HG2 H 0.74 . 1 - 311 60 ILE HD1 H 0.98 . 1 - 312 61 THR H H 8.97 . 1 - 313 61 THR HA H 5.34 . 1 - 314 61 THR HB H 4.13 . 1 - 315 61 THR HG2 H 1.13 . 1 - 316 62 ILE H H 9.33 . 1 - 317 62 ILE HA H 5.15 . 1 - 318 62 ILE HB H 1.94 . 1 - 319 62 ILE HG12 H 1.08 . 2 - 320 62 ILE HG13 H 1.83 . 2 - 321 62 ILE HG2 H 0.75 . 1 - 322 62 ILE HD1 H 0.92 . 1 - 323 63 SER H H 9.11 . 1 - 324 63 SER HA H 5.56 . 1 - 325 63 SER HB2 H 3.81 . 2 - 326 63 SER HB3 H 3.91 . 2 - 327 64 ALA H H 9.06 . 1 - 328 64 ALA HA H 5.80 . 1 - 329 64 ALA HB H 1.25 . 1 - 330 65 SER H H 8.78 . 1 - 331 65 SER HA H 5.43 . 1 - 332 65 SER HB2 H 3.78 . 2 - 333 65 SER HB3 H 3.88 . 2 - 334 66 GLY H H 9.96 . 1 - 335 66 GLY HA2 H 4.11 . 2 - 336 66 GLY HA3 H 4.76 . 2 - 337 67 ALA H H 9.20 . 1 - 338 67 ALA HA H 4.24 . 1 - 339 67 ALA HB H 1.60 . 1 - 340 68 ASP H H 8.20 . 1 - 341 68 ASP HA H 5.19 . 1 - 342 68 ASP HB2 H 2.87 . 2 - 343 68 ASP HB3 H 3.38 . 2 - 344 69 GLU H H 7.52 . 1 - 345 69 GLU HA H 3.67 . 1 - 346 70 ASN H H 8.50 . 1 - 347 70 ASN HA H 4.49 . 1 - 348 70 ASN HB2 H 2.84 . 1 - 349 70 ASN HB3 H 2.84 . 1 - 350 70 ASN HD21 H 7.17 . 2 - 351 70 ASN HD22 H 7.82 . 2 - 352 71 ASP H H 7.75 . 1 - 353 71 ASP HA H 4.39 . 1 - 354 71 ASP HB2 H 2.69 . 2 - 355 71 ASP HB3 H 2.78 . 2 - 356 72 ALA H H 8.22 . 1 - 357 72 ALA HA H 2.52 . 1 - 358 72 ALA HB H 0.89 . 1 - 359 73 LEU H H 7.72 . 1 - 360 73 LEU HA H 3.97 . 1 - 361 73 LEU HB2 H 1.70 . 1 - 362 73 LEU HB3 H 1.70 . 1 - 363 73 LEU HG H 1.86 . 1 - 364 73 LEU HD1 H 0.95 . 2 - 365 73 LEU HD2 H 0.85 . 2 - 366 74 ASN H H 8.12 . 1 - 367 74 ASN HA H 4.57 . 1 - 368 74 ASN HB2 H 2.94 . 1 - 369 74 ASN HB3 H 2.94 . 1 - 370 74 ASN HD21 H 6.91 . 2 - 371 74 ASN HD22 H 7.83 . 2 - 372 75 ALA H H 8.10 . 1 - 373 75 ALA HA H 4.32 . 1 - 374 75 ALA HB H 1.64 . 1 - 375 76 LEU H H 8.44 . 1 - 376 76 LEU HA H 4.03 . 1 - 377 76 LEU HB2 H 2.08 . 2 - 378 76 LEU HB3 H 1.18 . 2 - 379 76 LEU HG H 1.78 . 1 - 380 76 LEU HD1 H 0.89 . 2 - 381 76 LEU HD2 H 1.01 . 2 - 382 77 GLU H H 8.72 . 1 - 383 77 GLU HA H 3.90 . 1 - 384 77 GLU HB2 H 2.33 . 2 - 385 77 GLU HB3 H 2.52 . 2 - 386 77 GLU HG2 H 2.43 . 2 - 387 77 GLU HG3 H 2.48 . 2 - 388 78 GLU H H 8.10 . 1 - 389 78 GLU HA H 4.23 . 1 - 390 78 GLU HB2 H 2.31 . 2 - 391 78 GLU HB3 H 2.32 . 2 - 392 78 GLU HG2 H 2.44 . 2 - 393 78 GLU HG3 H 2.52 . 2 - 394 79 THR H H 8.47 . 1 - 395 79 THR HA H 4.18 . 1 - 396 79 THR HB H 4.24 . 1 - 397 79 THR HG2 H 1.17 . 1 - 398 80 MET H H 8.44 . 1 - 399 80 MET HA H 3.98 . 1 - 400 80 MET HB2 H 1.59 . 2 - 401 80 MET HB3 H 2.14 . 2 - 402 81 LYS H H 7.82 . 1 - 403 81 LYS HA H 4.52 . 1 - 404 81 LYS HB2 H 2.11 . 1 - 405 81 LYS HB3 H 2.11 . 1 - 406 81 LYS HG2 H 1.70 . 2 - 407 81 LYS HG3 H 1.83 . 2 - 408 81 LYS HD2 H 1.91 . 1 - 409 81 LYS HD3 H 1.91 . 1 - 410 81 LYS HE2 H 3.16 . 1 - 411 81 LYS HE3 H 3.16 . 1 - 412 82 SER H H 9.30 . 1 - 413 82 SER HA H 4.30 . 1 - 414 82 SER HB2 H 4.10 . 2 - 415 82 SER HB3 H 4.16 . 2 - 416 83 GLU H H 8.26 . 1 - 417 83 GLU HA H 4.43 . 1 - 418 83 GLU HB2 H 1.98 . 2 - 419 83 GLU HB3 H 2.09 . 2 - 420 83 GLU HG2 H 2.22 . 2 - 421 83 GLU HG3 H 2.50 . 2 - 422 84 GLY H H 7.84 . 1 - 423 84 GLY HA2 H 3.99 . 2 - 424 84 GLY HA3 H 4.06 . 2 - 425 85 LEU H H 8.52 . 1 - 426 85 LEU HA H 4.43 . 1 - 427 85 LEU HB2 H 1.27 . 2 - 428 85 LEU HB3 H 2.14 . 2 - 429 85 LEU HG H 1.68 . 1 - 430 85 LEU HD1 H 0.81 . 2 - 431 85 LEU HD2 H 0.86 . 2 - 432 86 GLY H H 7.38 . 1 - 433 86 GLY HA2 H 4.30 . 2 - 434 86 GLY HA3 H 4.82 . 2 - 435 87 GLN H H 8.56 . 1 - 436 87 GLN HA H 4.68 . 1 - 437 87 GLN HB2 H 2.24 . 2 - 438 87 GLN HB3 H 2.16 . 2 - 439 87 GLN HG2 H 2.31 . 2 - 440 87 GLN HG3 H 2.34 . 2 - - stop_ - -save_ - diff --git a/train_model/shifts/bmr975.str.corr b/train_model/shifts/bmr975.str.corr deleted file mode 100644 index ac0e958..0000000 --- a/train_model/shifts/bmr975.str.corr +++ /dev/null @@ -1,1029 +0,0 @@ -data_975 - -#Corrected using PDB structure: 1BRJA -# -#N.B. (Observed* = Observed shift + Offset correction) -# -#After reference correction, the following residues still -#have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: -#NUM AA CS Observed* Predicted -# 73 E HA 6.19 5.46 -# 90 Y HA 6.44 5.73 -# -#The average CS difference between predicted and observed: -#HA CA CB CO N HN -#-0.10 N/A N/A N/A N/A -0.18 -# -#bmr975.str.corr chemical shifts have been re-referenced with the following -#offsets (these values have been added to the original bmr975.str file): -#HA CA CB CO N HN -#N/A N/A N/A N/A N/A N/A -# -#The 95% confidence intervals for the above recommended offsets are: -# HA CA CB CO N HN -#+/-0.03 N/A N/A N/A N/A +/-0.06 -# -#The Correlation Coefficients between predicted and observed -#chemical shifts are: -#HA CA CB CO N HN -#0.942 N/A N/A N/A N/A 0.827 -# -#The RMSD between predicted and observed* (reference -#corrected) chemical shifts are: -#HA CA CB CO N HN -#0.142 N/A N/A N/A N/A 0.282 -# - - - -####################### -# Entry information # -####################### - -save_entry_information - _Saveframe_category entry_information - - _Entry_title -; -Sequential Assignment of the 1H Nuclear Magnetic Resonance Spectrum of Barnase -; - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Bycroft Mark . . - 2 Sheppard Richard N. . - 3 Lau Frankie Tat-Kwong . - 4 Fersht Alan R. . - - stop_ - - _BMRB_accession_number 975 - _BMRB_flat_file_name bmr975.str - _Entry_type revision - _Submission_date 1995-07-31 - _Accession_date 1996-04-13 - _Entry_origination BMRB - _NMR_STAR_version 2.1 - _Experimental_method NMR - - loop_ - _Saveframe_category_type - _Saveframe_category_type_count - - assigned_chemical_shifts 1 - - stop_ - - loop_ - _Data_type - _Data_type_count - - '1H chemical shifts' 522 - - stop_ - - loop_ - _Revision_date - _Revision_keyword - _Revision_author - _Revision_detail - - 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' - 1996-04-13 revision BMRB 'Link to the Protein Data Bank added' - 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' - 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' - - stop_ - -save_ - - -############################# -# Citation for this entry # -############################# - -save_entry_citation - _Saveframe_category entry_citation - - _Citation_full -; - Bycroft, Mark, Sheppard, Richard N., Lau, Frankie Tat-Kwong, - Fersht, Alan R., - "Sequential Assignment of the 1H Nuclear Magnetic Resonance Spectrum of - Barnase," - Biochemistry 29, 7425-7432 (1990). -; - _Citation_title -; -Sequential Assignment of the 1H Nuclear Magnetic Resonance Spectrum of Barnase -; - _Citation_status published - _Citation_type journal - _MEDLINE_UI_code ? - - loop_ - _Author_ordinal - _Author_family_name - _Author_given_name - _Author_middle_initials - _Author_family_title - - 1 Bycroft Mark . . - 2 Sheppard Richard N. . - 3 Lau Frankie Tat-Kwong . - 4 Fersht Alan R. . - - stop_ - - _Journal_abbreviation Biochemistry - _Journal_volume 29 - _Page_first 7425 - _Page_last 7432 - _Year 1990 - -save_ - - -################################## -# Molecular system description # -################################## - -save_system_barnase - _Saveframe_category molecular_system - - _Mol_system_name barnase - _Abbreviation_common ? - - loop_ - _Mol_system_component_name - _Mol_label - - barnase $barnase - - stop_ - - _System_physical_state ? - _System_oligomer_state ? - _System_paramagnetic ? - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Database_entry_details - - PDB 1BRS "B Chain B, Barnase (G Specific Endonuclease) (E.C.3.1.27.-) Complexed With Barstar Mutant With Cys 40 Replaced By Ala And Cys 82 Replaced By Ala (C40a, C82a)" . - PDB 1BGS "A Chain A, Barnase (G Specific Endonuclease) (E.C.3.1.27.-) Complexed With Barstar Mutant With Cys 40 Replaced By Ala And Cys 82 Replaced By Ala (C40a,C82a)" . - PDB 1BNR Barnase . - PDB 1B27 "A Chain A, Structural Response To Mutation At A Protein-Protein Interface" . - PDB 1B2X "A Chain A, Barnase Wildtype Structure At Ph 7.5 From A Cryo_cooled Crystal At 100k" . - PDB 1A2P "A Chain A, Barnase Wildtype Structure At 1.5 Angstroms Resolution" . - PDB 1YVS "Trimeric Domain Swapped Barnase" . - PDB 1BNJ "A Chain A, Barnase Wildtype Structure At Ph 9.0" . - PDB 1BNI "C Chain C, Barnase Wildtype Structure At Ph 6.0" . - PDB 1BRN "M Chain M, Barnase (G Specific Endonuclease) (E.C.3.1.27.-) Complexed With D(Cgac)" . - PDB 1BAN "C Chain C, Barnase (G Specific Endonuclease) (E.C.3.1.27.-) Mutant With Ser 91 Replaced By Ala (S91a)" . - PDB 1BAO "A Chain A, Barnase (G Specific Endonuclease) (E.C.3.1.27.-) Mutant With Tyr 78 Replaced By Phe (Y78f)" . - PDB 1B2Z "A Chain A, Deletion Of A Buried Salt Bridge In Barnase" . - PDB 1BRK "A Chain A, Barnase Mutant With Ile 96 Replaced By Ala" . - PDB 1BRJ "B Chain B, Barnase Mutant With Ile 88 Replaced By Ala" . - PDB 1BRI "B Chain B, Barnase Mutant With Ile 76 Replaced By Ala" . - PDB 1BRH "C Chain C, Barnase Mutant With Leu 14 Replaced By Ala" . - PDB 1BNS "C Chain C, Barnase (G Specific Endonuclease) (E.C.3.1.27.-) Mutant With Thr 26 Replaced By Ala (T26a)" . - PDB 1B20 "A Chain A, Deletion Of A Buried Salt-Bridge In Barnase" . - PDB 1B2S "A Chain A, Structural Response To Mutation At A Protein-Protein Interface" . - PDB 1B2U "A Chain A, Structural Response To Mutation At A Protein-Protein Interface" . - PDB 1BSE "A Chain A, Barnase (G Specific Endonuclease) (E.C.3.1.27.-) Mutant With Leu 89 Replaced By Val (L89v)" . - PDB 1BSA "C Chain C, Barnase (G Specific Endonuclease) (E.C.3.1.27.-) Mutant With Ile 51 Replaced By Val (I51v)" . - PDB 1BSB "C Chain C, Barnase (G Specific Endonuclease) (E.C.3.1.27.-) Mutant With Ile 76 Replaced By Val (I76v)" . - PDB 1BSC "A Chain A, Barnase (G Specific Endonuclease) (E.C.3.1.27.-) Mutant With Ile 88 Replaced By Val (I88v)" . - PDB 1BSD "A Chain A, Barnase (G Specific Endonuclease) (E.C.3.1.27.-) Mutant With Ile 96 Replaced By Val (I96v)" . - PDB 1B3S "A Chain A, Structural Response To Mutation At A Protein-Protein Interface" . - PDB 1BRG "B Chain B, Barnase (G Specific Endonuclease) (E.C.3.1.27.-) Mutant With Phe 7 Replaced By Leu (F7l)" . - PDB 1RNB "A Chain A, Barnase (G Specific Endonuclease) (E.C.3.1.27.-) Complex With Deoxy-Dinucleotide Inhibitor (D(GpC))" . - PDB 1B21 "A Chain A, Deletion Of A Buried Salt Bridge In Barnase" . - PDB 1BNF "B Chain B, Barnase T70cS92C DISULFIDE MUTANT" . - PDB 1BNG "C Chain C, Barnase S85cH102C DISULFIDE MUTANT" . - PDB 1BNE "C Chain C, Barnase A43cS80C DISULFIDE MUTANT" . - - stop_ - -save_ - - - ######################## - # Monomeric polymers # - ######################## - -save_barnase - _Saveframe_category monomeric_polymer - - _Mol_type polymer - _Mol_polymer_class protein - _Name_common barnase - _Abbreviation_common ? - _Enzyme_commission_number 3.1.27.3 - - ############################## - # Polymer residue sequence # - ############################## - - _Residue_count 110 - _Mol_residue_sequence -; -AQVINTFDGVADYLQTYHKL -PDNYITKSEAQALGWVASKG -NLADVAPGKSIGGDIFSNRE -GKLPGKSGRTWREADINYTS -GFRNSDRILYSSDWLIYKTT -DHYQTFTKIR -; - - loop_ - _Residue_seq_code - _Residue_label - - 1 ALA 2 GLN 3 VAL 4 ILE 5 ASN - 6 THR 7 PHE 8 ASP 9 GLY 10 VAL - 11 ALA 12 ASP 13 TYR 14 LEU 15 GLN - 16 THR 17 TYR 18 HIS 19 LYS 20 LEU - 21 PRO 22 ASP 23 ASN 24 TYR 25 ILE - 26 THR 27 LYS 28 SER 29 GLU 30 ALA - 31 GLN 32 ALA 33 LEU 34 GLY 35 TRP - 36 VAL 37 ALA 38 SER 39 LYS 40 GLY - 41 ASN 42 LEU 43 ALA 44 ASP 45 VAL - 46 ALA 47 PRO 48 GLY 49 LYS 50 SER - 51 ILE 52 GLY 53 GLY 54 ASP 55 ILE - 56 PHE 57 SER 58 ASN 59 ARG 60 GLU - 61 GLY 62 LYS 63 LEU 64 PRO 65 GLY - 66 LYS 67 SER 68 GLY 69 ARG 70 THR - 71 TRP 72 ARG 73 GLU 74 ALA 75 ASP - 76 ILE 77 ASN 78 TYR 79 THR 80 SER - 81 GLY 82 PHE 83 ARG 84 ASN 85 SER - 86 ASP 87 ARG 88 ILE 89 LEU 90 TYR - 91 SER 92 SER 93 ASP 94 TRP 95 LEU - 96 ILE 97 TYR 98 LYS 99 THR 100 THR - 101 ASP 102 HIS 103 TYR 104 GLN 105 THR - 106 PHE 107 THR 108 LYS 109 ILE 110 ARG - - stop_ - - _Sequence_homology_query_date 2004-07-29 - _Sequence_homology_query_revised_last_date 2004-07-16 - - loop_ - _Database_name - _Database_accession_code - _Database_entry_mol_name - _Sequence_query_to_submitted_percentage - _Sequence_subject_length - _Sequence_identity - _Sequence_positive - _Sequence_homology_expectation_value - - PDB 1BRG "A Chain A, Barnase (G Specific Endonuclease)(E.C.3.1.27.-) Mutant With Phe 7 Replaced By Leu (F7l)" 101.85 108 99 99 2e-58 - PDB 1A2P "A Chain A, Barnase Wildtype Structure At 1.5Angstroms Resolution" 100.00 110 100 100 4e-60 - PDB 1B27 "A Chain A, Structural Response To Mutation At AProtein-Protein Interface" 100.00 110 100 100 4e-60 - PDB 1B2X "A Chain A, Barnase Wildtype Structure At Ph 7.5From A Cryo_cooled Crystal At 100k" 100.00 110 100 100 4e-60 - PDB 1BGS "A Chain A, Barnase (G Specific Endonuclease)(E.C.3.1.27.-) Complexed With Barstar Mutant With Cys 40Replaced By Ala And Cys 82 Replaced By Ala (C40a,C82a)" 100.00 110 100 100 4e-60 - PDB 1BNI "A Chain A, Barnase Wildtype Structure At Ph 6.0" 100.00 110 100 100 4e-60 - PDB 1BNJ "A Chain A, Barnase Wildtype Structure At Ph 9.0" 100.00 110 100 100 4e-60 - PDB 1BNR Barnase 100.00 110 100 100 4e-60 - PDB 1BRN "L Chain L, Barnase (G Specific Endonuclease)(E.C.3.1.27.-) Complexed With D(Cgac)" 100.00 110 100 100 4e-60 - PDB 1BRS "A Chain A, Barnase (G Specific Endonuclease)(E.C.3.1.27.-) Complexed With Barstar Mutant With Cys 40Replaced By Ala And Cys 82 Replaced By Ala (C40a, C82a)" 100.00 110 100 100 4e-60 - PDB 1FW7 "A Chain A, Nmr Structure Of 15n-LabeledBarnase" 100.00 110 100 100 10e-60 - PDB 1YVS "Trimeric Domain Swapped Barnase" 100.00 110 100 100 4e-60 - PDB 1B20 "A Chain A, Deletion Of A Buried Salt-Bridge InBarnase" 100.00 110 99 99 2e-59 - PDB 1B2S "A Chain A, Structural Response To Mutation At AProtein-Protein Interface" 100.00 110 99 99 2e-59 - PDB 1B2U "A Chain A, Structural Response To Mutation At AProtein-Protein Interface" 100.00 110 99 99 2e-59 - PDB 1B2Z "A Chain A, Deletion Of A Buried Salt Bridge InBarnase" 100.00 110 99 100 2e-59 - PDB 1B3S "A Chain A, Structural Response To Mutation At AProtein-Protein Interface" 100.00 110 99 99 6e-59 - PDB 1BAN "A Chain A, Barnase (G Specific Endonuclease)(E.C.3.1.27.-) Mutant With Ser 91 Replaced By Ala (S91a)" 100.00 110 99 100 9e-60 - PDB 1BAO "A Chain A, Barnase (G Specific Endonuclease)(E.C.3.1.27.-) Mutant With Tyr 78 Replaced By Phe (Y78f)" 100.00 110 99 100 10e-60 - PDB 1BNS "A Chain A, Barnase (G Specific Endonuclease)(E.C.3.1.27.-) Mutant With Thr 26 Replaced By Ala (T26a)" 100.00 110 99 99 2e-59 - PDB 1BRH "A Chain A, Barnase Mutant With Leu 14 ReplacedBy Ala" 100.00 110 99 99 2e-59 - PDB 1BRI "A Chain A, Barnase Mutant With Ile 76 ReplacedBy Ala" 100.00 110 99 99 2e-59 - PDB 1BRJ "A Chain A, Barnase Mutant With Ile 88 ReplacedBy Ala" 100.00 110 99 99 2e-59 - PDB 1BRK "A Chain A, Barnase Mutant With Ile 96 ReplacedBy Ala" 100.00 110 99 99 2e-59 - PDB 1BSA "A Chain A, Barnase (G Specific Endonuclease)(E.C.3.1.27.-) Mutant With Ile 51 Replaced By Val (I51v)" 100.00 110 99 100 5e-60 - PDB 1BSB "A Chain A, Barnase (G Specific Endonuclease)(E.C.3.1.27.-) Mutant With Ile 76 Replaced By Val (I76v)" 100.00 110 99 100 5e-60 - PDB 1BSC "A Chain A, Barnase (G Specific Endonuclease)(E.C.3.1.27.-) Mutant With Ile 88 Replaced By Val (I88v)" 100.00 110 99 100 5e-60 - PDB 1BSD "A Chain A, Barnase (G Specific Endonuclease)(E.C.3.1.27.-) Mutant With Ile 96 Replaced By Val (I96v)" 100.00 110 99 100 5e-60 - PDB 1BSE "A Chain A, Barnase (G Specific Endonuclease)(E.C.3.1.27.-) Mutant With Leu 89 Replaced By Val (L89v)" 100.00 110 99 100 9e-60 - PDB 1B21 "A Chain A, Deletion Of A Buried Salt Bridge InBarnase" 100.00 110 98 99 8e-59 - PDB 1BNE "A Chain A, Barnase A43cS80C DISULFIDE MUTANT" 100.00 110 98 98 4e-59 - PDB 1BNF "A Chain A, Barnase T70cS92C DISULFIDE MUTANT" 100.00 110 98 98 8e-59 - PDB 1BNG "A Chain A, Barnase S85cH102C DISULFIDE MUTANT" 100.00 110 98 98 3e-58 - PDB 1RNB "A Chain A, Barnase (G Specific Endonuclease)(E.C.3.1.27.-) Complex With Deoxy-Dinucleotide Inhibitor(D(GpC))" 100.00 110 98 100 6e-59 - EMBL CAA31365.1 "barnase [Bacillus amyloliquefaciens]" 100.00 110 100 100 4e-60 - GenBank AAC53661.1 barnase 99.10 111 100 100 4e-60 - GenBank AAS44581.1 "barnase [Gene trapping vector pEU334AN]" 99.10 111 99 99 5e-58 - GenBank AAS44589.1 "barnase [Gene trapping vector pEU334bn]" 99.10 111 99 99 5e-58 - GenBank AAP41137.1 "barnase ribonuclease precursor [Cloningvector pHRBar-6]" 83.97 131 100 100 4e-60 - GenBank AAA86441.1 "barnase (RNase) precursor" 73.83 149 100 100 4e-60 - PIR NRBSN "ribonuclease (EC 3.1.27.-) precursor -Bacillus amyloliquefaciens" 73.83 149 100 100 4e-60 - PRF 721946A RNase 100.00 110 98 100 6e-59 - PRF 1204204A barnase 70.06 157 100 100 4e-60 - SWISS-PROT P00648 "RNBR_BACAM Ribonuclease precursor (Barnase)(RNase Ba)" 70.06 157 100 100 4e-60 - - stop_ - -save_ - - - #################### - # Natural source # - #################### - -save_natural_source - _Saveframe_category natural_source - - - loop_ - _Mol_label - _Organism_name_common - _NCBI_taxonomy_ID - _Genus - _Species - _Strain - - $barnase . ? Bacillus amyloliquefaciens generic - - stop_ - -save_ - - - ######################### - # Experimental source # - ######################### - -save_experimental_source - _Saveframe_category experimental_source - - - loop_ - _Mol_label - _Production_method - - $barnase 'not available' - - stop_ - -save_ - - -##################################### -# Sample contents and methodology # -##################################### - - ######################## - # Sample description # - ######################## - -save_sample_one - _Saveframe_category sample - - _Sample_type solution - - loop_ - _Mol_label - _Concentration_value - _Concentration_value_units - _Isotopic_labeling - - ? ? ? ? - - stop_ - -save_ - - -####################### -# Sample conditions # -####################### - -save_sample_condition_set_one - _Saveframe_category sample_conditions - - - loop_ - _Variable_type - _Variable_value - _Variable_value_error - _Variable_value_units - - pH 4.5 . na - temperature 310 . K - - stop_ - -save_ - - -#################### -# NMR parameters # -#################### - - ############################## - # Assigned chemical shifts # - ############################## - - ################################ - # Chemical shift referencing # - ################################ - -save_chem_shift_reference_par_set_one - _Saveframe_category chemical_shift_reference - - - loop_ - _Mol_common_name - _Atom_type - _Chem_shift_value - - DSS H 0 - - stop_ - -save_ - - - ################################### - # Assigned chemical shift lists # - ################################### - -################################################################### -# Chemical Shift Ambiguity Index Value Definitions # -# # -# Index Value Definition # -# # -# 1 Unique # -# 2 Ambiguity of geminal atoms or geminal methyl # -# proton groups # -# 3 Aromatic atoms on opposite sides of the ring # -# (e.g. Tyr HE1 and HE2 protons) # -# 4 Intraresidue ambiguities (e.g. Lys HG and # -# HD protons) # -# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # -# 9 Ambiguous, specific ambiguity not defined # -# # -################################################################### - -save_chemical_shift_assignment_data_set_one - _Saveframe_category assigned_chemical_shifts - - - loop_ - _Sample_label - - $sample_one - - stop_ - - _Sample_conditions_label $sample_condition_set_one - _Chem_shift_reference_set_label $chem_shift_reference_par_set_one - _Mol_system_component_name 'barnase' - - loop_ - _Atom_shift_assign_ID - _Residue_seq_code - _Residue_label - _Atom_name - _Atom_type - _Chem_shift_value - _Chem_shift_value_error - _Chem_shift_ambiguity_code - - 1 1 ALA HA H 4.07 . 1 - 2 1 ALA HB H 1.61 . 1 - 3 2 GLN H H 8.67 . 1 - 4 2 GLN HA H 4.45 . 1 - 5 2 GLN HB2 H 2.38 . 2 - 6 2 GLN HB3 H 2.05 . 2 - 7 3 VAL H H 8.30 . 1 - 8 3 VAL HA H 3.94 . 1 - 9 3 VAL HB H 1.91 . 1 - 10 3 VAL HG1 H 0.90 . 2 - 11 3 VAL HG2 H 0.76 . 2 - 12 4 ILE H H 7.89 . 1 - 13 4 ILE HA H 4.31 . 1 - 14 4 ILE HB H 1.77 . 1 - 15 4 ILE HG2 H 0.82 . 1 - 16 5 ASN H H 8.12 . 1 - 17 5 ASN HA H 5.09 . 1 - 18 5 ASN HB2 H 3.88 . 2 - 19 5 ASN HB3 H 3.43 . 2 - 20 6 THR H H 7.96 . 1 - 21 6 THR HA H 4.66 . 1 - 22 6 THR HB H 4.82 . 1 - 23 6 THR HG2 H 1.40 . 1 - 24 7 PHE H H 8.97 . 1 - 25 7 PHE HA H 4.13 . 1 - 26 7 PHE HB2 H 3.77 . 2 - 27 7 PHE HB3 H 3.09 . 2 - 28 8 ASP H H 8.71 . 1 - 29 8 ASP HA H 4.46 . 1 - 30 8 ASP HB2 H 2.79 . 2 - 31 8 ASP HB3 H 2.61 . 2 - 32 9 GLY H H 8.00 . 1 - 33 9 GLY HA2 H 3.98 . 2 - 34 9 GLY HA3 H 3.78 . 2 - 35 10 VAL H H 8.96 . 1 - 36 10 VAL HA H 3.63 . 1 - 37 10 VAL HB H 2.00 . 1 - 38 10 VAL HG1 H 1.20 . 2 - 39 10 VAL HG2 H 0.76 . 2 - 40 11 ALA H H 8.37 . 1 - 41 11 ALA HA H 4.09 . 1 - 42 11 ALA HB H 1.63 . 1 - 43 12 ASP H H 8.20 . 1 - 44 12 ASP HA H 4.50 . 1 - 45 12 ASP HB2 H 2.96 . 2 - 46 12 ASP HB3 H 2.80 . 2 - 47 13 TYR H H 8.14 . 1 - 48 13 TYR HA H 4.15 . 1 - 49 13 TYR HB2 H 3.29 . 2 - 50 13 TYR HB3 H 3.19 . 2 - 51 13 TYR HD1 H 7.48 . 1 - 52 13 TYR HD2 H 7.48 . 1 - 53 13 TYR HE1 H 6.50 . 1 - 54 13 TYR HE2 H 6.50 . 1 - 55 14 LEU H H 9.18 . 1 - 56 14 LEU HA H 4.00 . 1 - 57 14 LEU HB2 H 2.28 . 2 - 58 14 LEU HB3 H 2.21 . 2 - 59 14 LEU HG H 1.62 . 1 - 60 14 LEU HD1 H 0.44 . 2 - 61 14 LEU HD2 H 0.20 . 2 - 62 15 GLN H H 8.09 . 1 - 63 15 GLN HA H 3.84 . 1 - 64 15 GLN HB2 H 2.23 . 2 - 65 15 GLN HB3 H 2.15 . 2 - 66 16 THR H H 7.65 . 1 - 67 16 THR HA H 3.61 . 1 - 68 16 THR HB H 3.41 . 1 - 69 16 THR HG2 H 0.16 . 1 - 70 17 TYR H H 8.47 . 1 - 71 17 TYR HA H 4.28 . 1 - 72 17 TYR HB2 H 2.88 . 2 - 73 17 TYR HB3 H 2.23 . 2 - 74 17 TYR HD1 H 6.32 . 1 - 75 17 TYR HD2 H 6.32 . 1 - 76 17 TYR HE1 H 6.58 . 1 - 77 17 TYR HE2 H 6.58 . 1 - 78 18 HIS H H 8.12 . 1 - 79 18 HIS HA H 3.64 . 1 - 80 18 HIS HB2 H 3.81 . 2 - 81 18 HIS HB3 H 3.20 . 2 - 82 18 HIS HD2 H 6.19 . 1 - 83 18 HIS HE1 H 8.18 . 1 - 84 19 LYS H H 7.50 . 1 - 85 19 LYS HA H 4.54 . 1 - 86 19 LYS HB2 H 2.30 . 2 - 87 19 LYS HB3 H 2.03 . 2 - 88 20 LEU H H 8.34 . 1 - 89 20 LEU HA H 4.35 . 1 - 90 20 LEU HB2 H 1.73 . 2 - 91 20 LEU HB3 H 1.35 . 2 - 92 20 LEU HG H 1.54 . 1 - 93 20 LEU HD1 H 0.64 . 2 - 94 20 LEU HD2 H 0.18 . 2 - 95 21 PRO HA H 4.05 . 1 - 96 21 PRO HB2 H 2.33 . 2 - 97 21 PRO HB3 H 2.21 . 2 - 98 21 PRO HG2 H 1.33 . 1 - 99 21 PRO HG3 H 1.33 . 1 - 100 21 PRO HD2 H 3.60 . 2 - 101 21 PRO HD3 H 3.40 . 2 - 102 22 ASP H H 8.56 . 1 - 103 22 ASP HA H 4.54 . 1 - 104 22 ASP HB2 H 2.23 . 1 - 105 22 ASP HB3 H 2.23 . 1 - 106 23 ASN H H 8.49 . 1 - 107 23 ASN HA H 4.56 . 1 - 108 23 ASN HB2 H 3.24 . 2 - 109 23 ASN HB3 H 2.47 . 2 - 110 24 TYR H H 7.40 . 1 - 111 24 TYR HA H 5.36 . 1 - 112 24 TYR HB2 H 2.78 . 2 - 113 24 TYR HB3 H 2.60 . 2 - 114 24 TYR HD1 H 6.86 . 1 - 115 24 TYR HD2 H 6.86 . 1 - 116 24 TYR HE1 H 7.25 . 1 - 117 24 TYR HE2 H 7.25 . 1 - 118 25 ILE H H 9.08 . 1 - 119 25 ILE HA H 4.92 . 1 - 120 25 ILE HB H 1.95 . 1 - 121 25 ILE HG12 H 1.42 . 2 - 122 25 ILE HG13 H 0.93 . 2 - 123 25 ILE HG2 H 0.82 . 1 - 124 25 ILE HD1 H 0.55 . 1 - 125 26 THR H H 8.32 . 1 - 126 26 THR HA H 4.46 . 1 - 127 26 THR HB H 5.10 . 1 - 128 26 THR HG2 H 1.40 . 1 - 129 27 LYS H H 10.20 . 1 - 130 27 LYS HA H 3.98 . 1 - 131 27 LYS HB2 H 2.11 . 2 - 132 27 LYS HB3 H 2.02 . 2 - 133 28 SER H H 9.09 . 1 - 134 28 SER HA H 4.40 . 1 - 135 28 SER HB2 H 3.99 . 2 - 136 28 SER HB3 H 3.60 . 2 - 137 29 GLU H H 7.73 . 1 - 138 29 GLU HA H 4.14 . 1 - 139 29 GLU HB2 H 2.55 . 2 - 140 29 GLU HB3 H 2.45 . 2 - 141 30 ALA H H 8.79 . 1 - 142 30 ALA HA H 3.93 . 1 - 143 30 ALA HB H 1.21 . 1 - 144 31 GLN H H 9.29 . 1 - 145 31 GLN HA H 4.67 . 1 - 146 31 GLN HB2 H 2.55 . 2 - 147 31 GLN HB3 H 2.36 . 2 - 148 32 ALA H H 7.97 . 1 - 149 32 ALA HA H 4.32 . 1 - 150 32 ALA HB H 1.68 . 1 - 151 33 LEU H H 7.47 . 1 - 152 33 LEU HA H 4.45 . 1 - 153 33 LEU HB2 H 2.03 . 2 - 154 33 LEU HB3 H 1.92 . 2 - 155 33 LEU HG H 1.69 . 1 - 156 33 LEU HD1 H 1.11 . 2 - 157 33 LEU HD2 H 0.99 . 2 - 158 34 GLY H H 7.81 . 1 - 159 34 GLY HA2 H 4.54 . 2 - 160 34 GLY HA3 H 3.80 . 2 - 161 35 TRP H H 8.34 . 1 - 162 35 TRP HA H 4.71 . 1 - 163 35 TRP HB2 H 2.90 . 2 - 164 35 TRP HB3 H 2.68 . 2 - 165 35 TRP HD1 H 7.20 . 1 - 166 35 TRP HE1 H 10.02 . 1 - 167 35 TRP HE3 H 7.59 . 1 - 168 35 TRP HZ2 H 7.44 . 1 - 169 35 TRP HZ3 H 7.27 . 1 - 170 35 TRP HH2 H 7.10 . 1 - 171 36 VAL H H 8.77 . 1 - 172 36 VAL HA H 3.66 . 1 - 173 36 VAL HB H 1.66 . 1 - 174 36 VAL HG1 H 0.90 . 2 - 175 36 VAL HG2 H 0.84 . 2 - 176 37 ALA H H 7.95 . 1 - 177 37 ALA HA H 3.81 . 1 - 178 37 ALA HB H 1.25 . 1 - 179 38 SER H H 7.23 . 1 - 180 38 SER HA H 4.72 . 1 - 181 38 SER HB2 H 3.78 . 1 - 182 38 SER HB3 H 3.78 . 1 - 183 39 LYS H H 7.84 . 1 - 184 39 LYS HA H 4.55 . 1 - 185 39 LYS HB2 H 1.77 . 2 - 186 39 LYS HB3 H 1.47 . 2 - 187 40 GLY H H 7.70 . 1 - 188 40 GLY HA2 H 3.77 . 2 - 189 40 GLY HA3 H 2.45 . 2 - 190 41 ASN H H 7.58 . 1 - 191 41 ASN HA H 4.90 . 1 - 192 41 ASN HB2 H 3.55 . 2 - 193 41 ASN HB3 H 2.45 . 2 - 194 42 LEU H H 8.21 . 1 - 195 42 LEU HA H 3.98 . 1 - 196 42 LEU HB2 H 2.19 . 2 - 197 42 LEU HB3 H 2.09 . 2 - 198 43 ALA H H 8.18 . 1 - 199 43 ALA HA H 4.22 . 1 - 200 43 ALA HB H 1.61 . 1 - 201 44 ASP H H 7.34 . 1 - 202 44 ASP HA H 4.55 . 1 - 203 44 ASP HB2 H 2.87 . 2 - 204 44 ASP HB3 H 2.55 . 2 - 205 45 VAL H H 7.30 . 1 - 206 45 VAL HA H 4.49 . 1 - 207 45 VAL HB H 2.45 . 1 - 208 45 VAL HG1 H 0.95 . 2 - 209 45 VAL HG2 H 0.92 . 2 - 210 46 ALA H H 8.48 . 1 - 211 46 ALA HA H 4.75 . 1 - 212 46 ALA HB H 1.08 . 1 - 213 47 PRO HA H 4.43 . 1 - 214 47 PRO HB2 H 2.40 . 1 - 215 47 PRO HB3 H 2.40 . 1 - 216 47 PRO HG2 H 2.09 . 2 - 217 47 PRO HG3 H 1.94 . 2 - 218 47 PRO HD2 H 3.53 . 2 - 219 47 PRO HD3 H 3.22 . 2 - 220 48 GLY H H 8.64 . 1 - 221 48 GLY HA2 H 4.13 . 2 - 222 48 GLY HA3 H 3.76 . 2 - 223 49 LYS H H 7.90 . 1 - 224 49 LYS HA H 5.20 . 1 - 225 49 LYS HB2 H 1.99 . 2 - 226 49 LYS HB3 H 1.52 . 2 - 227 50 SER H H 8.10 . 1 - 228 50 SER HA H 4.51 . 1 - 229 50 SER HB2 H 2.85 . 2 - 230 50 SER HB3 H 2.64 . 2 - 231 51 ILE H H 8.50 . 1 - 232 51 ILE HA H 4.94 . 1 - 233 51 ILE HB H 1.48 . 1 - 234 51 ILE HG12 H 0.78 . 2 - 235 51 ILE HG13 H 0.25 . 2 - 236 51 ILE HG2 H 0.17 . 1 - 237 51 ILE HD1 H -0.38 . 1 - 238 52 GLY H H 9.23 . 1 - 239 52 GLY HA2 H 4.88 . 2 - 240 52 GLY HA3 H 4.12 . 2 - 241 53 GLY H H 9.73 . 1 - 242 53 GLY HA2 H 4.46 . 2 - 243 53 GLY HA3 H 4.08 . 2 - 244 54 ASP H H 8.57 . 1 - 245 54 ASP HA H 4.92 . 1 - 246 54 ASP HB2 H 3.05 . 2 - 247 54 ASP HB3 H 2.88 . 2 - 248 55 ILE H H 8.31 . 1 - 249 55 ILE HA H 4.31 . 1 - 250 55 ILE HB H 1.88 . 1 - 251 55 ILE HG2 H 0.92 . 1 - 252 56 PHE H H 9.14 . 1 - 253 56 PHE HA H 4.93 . 1 - 254 56 PHE HB2 H 2.74 . 2 - 255 56 PHE HB3 H 2.55 . 2 - 256 56 PHE HD1 H 6.87 . 1 - 257 56 PHE HD2 H 6.87 . 1 - 258 56 PHE HE1 H 6.76 . 1 - 259 56 PHE HE2 H 6.76 . 1 - 260 56 PHE HZ H 7.36 . 1 - 261 57 SER H H 8.56 . 1 - 262 57 SER HA H 3.96 . 1 - 263 57 SER HB2 H 3.72 . 2 - 264 57 SER HB3 H 3.54 . 2 - 265 58 ASN H H 6.38 . 1 - 266 58 ASN HA H 4.05 . 1 - 267 58 ASN HB2 H 3.24 . 1 - 268 58 ASN HB3 H 3.24 . 1 - 269 59 ARG H H 7.85 . 1 - 270 59 ARG HA H 3.90 . 1 - 271 59 ARG HB2 H 1.72 . 2 - 272 59 ARG HB3 H 1.53 . 2 - 273 60 GLU H H 8.20 . 1 - 274 60 GLU HA H 4.31 . 1 - 275 60 GLU HB2 H 2.30 . 2 - 276 60 GLU HB3 H 2.09 . 2 - 277 61 GLY H H 7.63 . 1 - 278 61 GLY HA2 H 3.89 . 2 - 279 61 GLY HA3 H 3.68 . 2 - 280 62 LYS H H 7.91 . 1 - 281 62 LYS HA H 4.00 . 1 - 282 62 LYS HB2 H 1.91 . 2 - 283 62 LYS HB3 H 1.76 . 2 - 284 63 LEU H H 7.54 . 1 - 285 63 LEU HA H 3.92 . 1 - 286 63 LEU HB2 H 0.05 . 2 - 287 63 LEU HB3 H 0.45 . 2 - 288 63 LEU HG H -0.25 . 1 - 289 63 LEU HD1 H 0.98 . 2 - 290 63 LEU HD2 H 1.01 . 2 - 291 64 PRO HA H 4.35 . 1 - 292 64 PRO HB2 H 2.36 . 2 - 293 64 PRO HB3 H 2.30 . 2 - 294 64 PRO HG2 H 2.34 . 1 - 295 64 PRO HG3 H 2.34 . 1 - 296 64 PRO HD2 H 3.40 . 2 - 297 64 PRO HD3 H 3.00 . 2 - 298 65 GLY H H 8.73 . 1 - 299 65 GLY HA2 H 4.82 . 2 - 300 65 GLY HA3 H 3.78 . 2 - 301 66 LYS H H 8.21 . 1 - 302 66 LYS HA H 4.37 . 1 - 303 66 LYS HB2 H 1.50 . 2 - 304 66 LYS HB3 H 1.39 . 2 - 305 67 SER H H 8.75 . 1 - 306 67 SER HA H 4.29 . 1 - 307 67 SER HB2 H 3.92 . 1 - 308 67 SER HB3 H 3.92 . 1 - 309 68 GLY H H 8.93 . 1 - 310 68 GLY HA2 H 4.24 . 2 - 311 68 GLY HA3 H 3.73 . 2 - 312 69 ARG H H 8.08 . 1 - 313 69 ARG HA H 4.23 . 1 - 314 69 ARG HB2 H 1.85 . 2 - 315 69 ARG HB3 H 1.48 . 2 - 316 70 THR H H 8.21 . 1 - 317 70 THR HA H 4.48 . 1 - 318 70 THR HB H 3.90 . 1 - 319 70 THR HG2 H 1.20 . 1 - 320 71 TRP H H 9.18 . 1 - 321 71 TRP HA H 4.74 . 1 - 322 71 TRP HB2 H 3.39 . 2 - 323 71 TRP HB3 H 2.98 . 2 - 324 71 TRP HD1 H 7.15 . 1 - 325 71 TRP HE1 H 8.93 . 1 - 326 71 TRP HE3 H 7.48 . 1 - 327 71 TRP HZ2 H 6.98 . 1 - 328 71 TRP HZ3 H 7.00 . 1 - 329 71 TRP HH2 H 7.16 . 1 - 330 72 ARG H H 8.68 . 1 - 331 72 ARG HA H 5.12 . 1 - 332 72 ARG HB2 H 1.30 . 2 - 333 72 ARG HB3 H 0.32 . 2 - 334 73 GLU H H 8.21 . 1 - 335 73 GLU HA H 6.29 . 1 - 336 73 GLU HB2 H 2.28 . 2 - 337 73 GLU HB3 H 2.10 . 2 - 338 74 ALA H H 9.19 . 1 - 339 74 ALA HA H 5.25 . 1 - 340 74 ALA HB H 1.27 . 1 - 341 75 ASP H H 9.63 . 1 - 342 75 ASP HA H 4.96 . 1 - 343 75 ASP HB2 H 3.46 . 2 - 344 75 ASP HB3 H 2.76 . 2 - 345 76 ILE H H 7.74 . 1 - 346 76 ILE HA H 4.30 . 1 - 347 76 ILE HB H 0.95 . 1 - 348 76 ILE HG12 H 1.50 . 2 - 349 76 ILE HG13 H 1.07 . 2 - 350 76 ILE HG2 H -0.25 . 1 - 351 76 ILE HD1 H 0.38 . 1 - 352 77 ASN H H 8.83 . 1 - 353 77 ASN HA H 4.15 . 1 - 354 77 ASN HB2 H 3.26 . 2 - 355 77 ASN HB3 H 3.17 . 2 - 356 78 TYR H H 8.99 . 1 - 357 78 TYR HA H 4.34 . 1 - 358 78 TYR HB2 H 3.15 . 1 - 359 78 TYR HB3 H 3.15 . 1 - 360 78 TYR HD1 H 7.17 . 1 - 361 78 TYR HD2 H 7.17 . 1 - 362 78 TYR HE1 H 6.65 . 1 - 363 78 TYR HE2 H 6.65 . 1 - 364 79 THR H H 8.00 . 1 - 365 79 THR HA H 3.96 . 1 - 366 79 THR HB H 3.98 . 1 - 367 79 THR HG2 H 1.05 . 1 - 368 80 SER H H 7.27 . 1 - 369 80 SER HA H 4.44 . 1 - 370 80 SER HB2 H 4.00 . 2 - 371 80 SER HB3 H 3.77 . 2 - 372 81 GLY H H 8.80 . 1 - 373 81 GLY HA2 H 4.65 . 2 - 374 81 GLY HA3 H 4.06 . 2 - 375 82 PHE H H 8.85 . 1 - 376 82 PHE HA H 4.63 . 1 - 377 82 PHE HB2 H 3.58 . 2 - 378 82 PHE HB3 H 3.10 . 2 - 379 82 PHE HD1 H 7.70 . 1 - 380 82 PHE HD2 H 7.70 . 1 - 381 82 PHE HE1 H 7.51 . 1 - 382 82 PHE HE2 H 7.51 . 1 - 383 82 PHE HZ H 7.30 . 1 - 384 83 ARG H H 8.40 . 1 - 385 83 ARG HA H 4.38 . 1 - 386 83 ARG HB2 H 2.04 . 1 - 387 83 ARG HB3 H 2.04 . 1 - 388 84 ASN H H 9.00 . 1 - 389 84 ASN HA H 5.04 . 1 - 390 84 ASN HB2 H 3.80 . 2 - 391 84 ASN HB3 H 3.27 . 2 - 392 85 SER H H 8.31 . 1 - 393 85 SER HA H 4.32 . 1 - 394 85 SER HB2 H 3.93 . 2 - 395 85 SER HB3 H 3.26 . 2 - 396 86 ASP H H 7.88 . 1 - 397 86 ASP HA H 5.64 . 1 - 398 86 ASP HB2 H 3.31 . 2 - 399 86 ASP HB3 H 2.37 . 2 - 400 87 ARG H H 9.53 . 1 - 401 87 ARG HA H 5.61 . 1 - 402 87 ARG HB2 H 1.68 . 2 - 403 87 ARG HB3 H 1.87 . 2 - 404 88 ILE H H 9.47 . 1 - 405 88 ILE HA H 5.41 . 1 - 406 88 ILE HB H 1.82 . 1 - 407 88 ILE HG2 H 1.16 . 1 - 408 89 LEU H H 9.49 . 1 - 409 89 LEU HA H 5.81 . 1 - 410 89 LEU HB2 H 1.72 . 2 - 411 89 LEU HB3 H 1.64 . 2 - 412 89 LEU HG H 1.54 . 1 - 413 89 LEU HD1 H 0.71 . 2 - 414 89 LEU HD2 H 0.48 . 2 - 415 90 TYR H H 9.37 . 1 - 416 90 TYR HA H 6.54 . 1 - 417 90 TYR HB2 H 3.00 . 2 - 418 90 TYR HB3 H 2.90 . 2 - 419 91 SER H H 8.85 . 1 - 420 91 SER HA H 4.63 . 1 - 421 91 SER HB2 H 2.95 . 1 - 422 91 SER HB3 H 2.95 . 1 - 423 92 SER H H 8.08 . 1 - 424 92 SER HA H 3.55 . 1 - 425 92 SER HB2 H 3.97 . 2 - 426 92 SER HB3 H 3.71 . 2 - 427 93 ASP H H 8.08 . 1 - 428 93 ASP HA H 4.37 . 1 - 429 93 ASP HB2 H 3.05 . 2 - 430 93 ASP HB3 H 2.48 . 2 - 431 94 TRP H H 7.21 . 1 - 432 94 TRP HA H 4.13 . 1 - 433 94 TRP HB2 H 3.42 . 1 - 434 94 TRP HB3 H 3.42 . 1 - 435 94 TRP HD1 H 6.89 . 1 - 436 94 TRP HE1 H 9.65 . 1 - 437 94 TRP HE3 H 7.42 . 1 - 438 94 TRP HZ2 H 7.22 . 1 - 439 94 TRP HZ3 H 6.93 . 1 - 440 94 TRP HH2 H 6.82 . 1 - 441 95 LEU H H 8.17 . 1 - 442 95 LEU HA H 4.76 . 1 - 443 95 LEU HB2 H 2.12 . 2 - 444 95 LEU HB3 H 1.70 . 2 - 445 96 ILE H H 8.84 . 1 - 446 96 ILE HA H 5.65 . 1 - 447 96 ILE HB H 1.94 . 1 - 448 96 ILE HG12 H 1.82 . 2 - 449 96 ILE HG13 H 1.41 . 2 - 450 96 ILE HG2 H 1.19 . 1 - 451 96 ILE HD1 H 1.07 . 1 - 452 97 TYR H H 10.38 . 1 - 453 97 TYR HA H 5.55 . 1 - 454 97 TYR HB2 H 2.96 . 2 - 455 97 TYR HB3 H 2.81 . 2 - 456 97 TYR HD1 H 7.02 . 1 - 457 97 TYR HD2 H 7.02 . 1 - 458 97 TYR HE1 H 6.92 . 1 - 459 97 TYR HE2 H 6.92 . 1 - 460 98 LYS H H 9.60 . 1 - 461 98 LYS HA H 5.79 . 1 - 462 98 LYS HB2 H 1.69 . 2 - 463 98 LYS HB3 H 1.48 . 2 - 464 99 THR H H 8.80 . 1 - 465 99 THR HA H 5.00 . 1 - 466 99 THR HB H 3.90 . 1 - 467 99 THR HG2 H 0.95 . 1 - 468 100 THR H H 9.12 . 1 - 469 100 THR HA H 5.28 . 1 - 470 100 THR HB H 4.77 . 1 - 471 100 THR HG2 H 1.15 . 1 - 472 101 ASP H H 8.45 . 1 - 473 101 ASP HA H 4.92 . 1 - 474 101 ASP HB2 H 3.01 . 1 - 475 101 ASP HB3 H 3.01 . 1 - 476 102 HIS H H 8.87 . 1 - 477 102 HIS HA H 3.26 . 1 - 478 102 HIS HB2 H 3.88 . 2 - 479 102 HIS HB3 H 2.97 . 2 - 480 102 HIS HD2 H 7.12 . 1 - 481 102 HIS HE1 H 8.78 . 1 - 482 103 TYR H H 7.39 . 1 - 483 103 TYR HA H 3.39 . 1 - 484 103 TYR HB2 H 3.60 . 1 - 485 103 TYR HB3 H 3.60 . 1 - 486 103 TYR HD1 H 6.54 . 1 - 487 103 TYR HD2 H 6.54 . 1 - 488 103 TYR HE1 H 6.76 . 1 - 489 103 TYR HE2 H 6.76 . 1 - 490 104 GLN H H 7.33 . 1 - 491 104 GLN HA H 4.20 . 1 - 492 104 GLN HB2 H 2.03 . 1 - 493 104 GLN HB3 H 2.03 . 1 - 494 105 THR H H 9.84 . 1 - 495 105 THR HA H 4.62 . 1 - 496 105 THR HB H 4.12 . 1 - 497 105 THR HG2 H 1.29 . 1 - 498 106 PHE H H 8.67 . 1 - 499 106 PHE HA H 5.80 . 1 - 500 106 PHE HB2 H 2.97 . 2 - 501 106 PHE HB3 H 2.74 . 2 - 502 106 PHE HD1 H 6.96 . 1 - 503 106 PHE HD2 H 6.96 . 1 - 504 106 PHE HE1 H 6.84 . 1 - 505 106 PHE HE2 H 6.84 . 1 - 506 106 PHE HZ H 7.22 . 1 - 507 107 THR H H 9.13 . 1 - 508 107 THR HA H 4.74 . 1 - 509 107 THR HB H 3.81 . 1 - 510 107 THR HG2 H 1.20 . 1 - 511 108 LYS H H 8.94 . 1 - 512 108 LYS HA H 3.22 . 1 - 513 108 LYS HB2 H 2.04 . 2 - 514 108 LYS HB3 H 1.67 . 2 - 515 109 ILE H H 8.99 . 1 - 516 109 ILE HA H 4.50 . 1 - 517 109 ILE HB H 1.91 . 1 - 518 109 ILE HG2 H 0.82 . 1 - 519 110 ARG H H 8.22 . 1 - 520 110 ARG HA H 4.36 . 1 - 521 110 ARG HB2 H 1.90 . 2 - 522 110 ARG HB3 H 1.51 . 2 - - stop_ - -save_ - diff --git a/train_model/shifts/bpti.tab b/train_model/shifts/bpti.tab deleted file mode 100644 index 932c547..0000000 --- a/train_model/shifts/bpti.tab +++ /dev/null @@ -1,404 +0,0 @@ - -DATA DB_NAME dbase -DATA FIRST_RESID 1 -DATA SEQUENCE RPDFcLEPPY TGPcKARIIR YFYNAKAGLc QTFVYGGcRA KRNNFKSAED -DATA SEQUENCE cMRTcGGA -DATA TAB_ID 3 -DATA TAB_NAME Adjusted Chemical Shifts - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 R C 171.040 - 1 R CA 53.840 - 1 R HA 4.481 - 2 P CA 63.340 - 2 P CB 32.840 - 2 P HA 4.451 - 3 D C 180.040 - 3 D HN 8.670 - 3 D CA 57.440 - 3 D CB 40.140 - 3 D N 123.839 - 3 D HA 4.371 - 4 F C 177.640 - 4 F HN 7.820 - 4 F CA 59.240 - 4 F CB 37.840 - 4 F N 117.001 - 4 F HA 4.711 - 5 C C 173.440 - 5 C HN 7.450 - 5 C CA 58.040 - 5 C CB 39.840 - 5 C N 121.469 - 5 C HA 4.471 - 6 L C 178.640 - 6 L HN 7.570 - 6 L CA 54.840 - 6 L CB 41.840 - 6 L N 114.252 - 6 L HA 4.611 - 7 E C 175.590 - 7 E HN 7.530 - 7 E CA 55.040 - 7 E CB 30.840 - 7 E N 120.726 - 7 E HA 4.701 - 8 P CA 61.740 - 8 P CB 30.840 - 8 P HA 4.751 - 9 P C 176.290 - 9 P CA 62.740 - 9 P CB 30.540 - 9 P HA 3.831 - 10 Y C 175.440 - 10 Y HN 7.800 - 10 Y CA 56.440 - 10 Y CB 41.140 - 10 Y N 123.582 - 10 Y HA 5.051 - 11 T C 177.140 - 11 T HN 8.960 - 11 T CA 67.240 - 11 T CB 70.340 - 11 T N 127.668 - 11 T HA 4.641 - 12 G C 172.140 - 12 G HN 7.170 - 12 G CA 46.340 - 12 G N 107.571 - 12 G HA2 3.890 - 12 G HA3 3.250 - 13 P C 179.140 - 13 P CA 64.340 - 13 P CB 26.740 - 13 P HA 4.671 - 14 C C 175.040 - 14 V HN 8.690 - 14 C CA 60.740 - 14 C CB 45.740 - 14 C N 120.279 - 14 C HA 4.691 - 15 K C 177.740 - 15 K HN 7.980 - 15 K CA 56.340 - 15 K CB 32.740 - 15 K N 115.965 - 15 K HA 4.521 - 16 A C 175.440 - 16 A HN 8.220 - 16 A CA 52.040 - 16 A CB 19.640 - 16 A N 123.857 - 16 A HA 4.421 - 17 R C 174.940 - 17 R HN 8.190 - 17 R CA 55.040 - 17 R CB 30.540 - 17 R N 118.833 - 17 R HA 4.431 - 18 I C 175.940 - 18 I HN 8.110 - 18 I CA 60.340 - 18 I CB 40.340 - 18 I N 125.958 - 18 I HA 4.311 - 19 I C 176.740 - 19 I HN 8.690 - 19 I CA 61.140 - 19 I CB 35.840 - 19 I N 128.575 - 19 I HA 4.421 - 20 R C 173.740 - 20 R HN 8.400 - 20 R CA 52.040 - 20 R CB 35.140 - 20 R N 130.224 - 20 R HA 4.841 - 21 Y C 175.940 - 21 Y HN 9.190 - 21 Y CA 57.840 - 21 Y CB 42.840 - 21 Y N 115.626 - 21 Y HA 5.801 - 22 F C 173.240 - 22 F HN 9.780 - 22 F CA 55.340 - 22 F CB 42.840 - 22 F N 120.187 - 22 F HA 5.381 - 23 Y C 174.140 - 23 Y CA 59.740 - 23 Y CB 39.340 - 23 Y N 125.138 - 23 Y HA 4.411 - 24 N C 175.640 - 24 N HN 7.770 - 24 N CA 50.840 - 24 N CB 38.140 - 24 N N 125.609 - 24 N HA 4.721 - 25 A C 179.490 - 25 A HN 8.790 - 25 A CA 54.940 - 25 A CB 19.040 - 25 A N 126.594 - 25 A HA 3.881 - 26 K C 177.840 - 26 K HN 7.920 - 26 K CA 58.640 - 26 K CB 32.340 - 26 K N 117.378 - 26 K HA 4.181 - 27 A C 178.340 - 27 A HN 6.820 - 27 A CA 52.040 - 27 A CB 20.640 - 27 A N 118.850 - 27 A HA 4.411 - 28 G C 173.940 - 28 G HN 8.140 - 28 G CA 46.140 - 28 G N 107.282 - 28 G HA2 3.910 - 28 G HA3 3.910 - 29 L C 175.940 - 29 L HN 6.820 - 29 L CA 51.840 - 29 L CB 45.340 - 29 L N 114.955 - 29 L HA 4.861 - 30 C C 174.140 - 30 C HN 8.400 - 30 C CA 58.040 - 30 C CB 49.140 - 30 C N 118.711 - 30 C HA 5.741 - 31 Q C 174.440 - 31 Q HN 8.770 - 31 Q CA 54.040 - 31 Q CB 33.540 - 31 Q N 123.234 - 31 Q HA 4.951 - 32 T C 175.640 - 32 T HN 8.040 - 32 T CA 60.740 - 32 T CB 72.040 - 32 T N 108.818 - 32 T HA 5.401 - 33 F C 171.940 - 33 F HN 9.360 - 33 F CA 55.640 - 33 F CB 41.440 - 33 F N 119.376 - 33 F HA 4.981 - 34 V C 174.640 - 34 V HN 8.370 - 34 V CA 62.340 - 34 V CB 32.040 - 34 V N 119.064 - 34 V HA 4.031 - 35 Y C 174.840 - 35 Y HN 9.390 - 35 Y CA 54.940 - 35 Y CB 39.840 - 35 Y N 129.899 - 35 Y HA 5.001 - 36 G C 175.140 - 36 G HN 8.610 - 36 G CA 45.840 - 36 G N 114.529 - 36 G HA2 4.300 - 36 G HA3 3.230 - 37 G C 173.940 - 37 G CA 45.840 - 37 G HA2 4.230 - 37 G HA3 2.910 - 38 C C 173.940 - 38 C HN 7.750 - 38 C CA 55.640 - 38 C N 115.223 - 38 C HA 5.071 - 39 R CA 56.840 - 39 R HN 9.090 - 39 R CB 27.040 - 39 R N 113.776 - 39 R HA 4.051 - 40 A C 180.490 - 40 A HN 7.380 - 40 A CA 54.040 - 40 A CB 19.840 - 40 A N 118.338 - 40 A HA 4.201 - 41 K C 177.090 - 41 K HN 8.320 - 41 K CA 55.640 - 41 K CB 34.540 - 41 K N 121.369 - 41 K HA 4.561 - 42 R C 178.140 - 42 R HN 8.370 - 42 R CA 58.940 - 42 R CB 29.640 - 42 R N 116.170 - 42 R HA 3.771 - 43 N C 175.040 - 43 N HN 7.210 - 43 N CA 51.140 - 43 N CB 35.540 - 43 N N 116.420 - 43 N HA 5.161 - 44 N C 174.440 - 44 N HN 6.780 - 44 N CA 53.940 - 44 N CB 38.940 - 44 N N 121.115 - 44 N HA 5.011 - 45 F C 176.840 - 45 F HN 9.940 - 45 F CA 56.340 - 45 F CB 44.440 - 45 F N 122.852 - 45 F HA 5.251 - 46 K C 176.340 - 46 K HN 9.920 - 46 K CA 58.640 - 46 K CB 33.340 - 46 K N 120.738 - 46 K HA 4.501 - 47 S C 173.940 - 47 S HN 7.470 - 47 S CA 56.340 - 47 S CB 67.040 - 47 S N 109.077 - 47 S HA 4.651 - 48 A C 179.890 - 48 A HN 8.150 - 48 A CA 55.340 - 48 A CB 17.740 - 48 A N 125.668 - 48 A HA 3.261 - 49 E C 179.440 - 49 E HN 8.590 - 49 E CA 60.740 - 49 E CB 29.340 - 49 E N 117.933 - 49 E HA 3.981 - 50 D C 178.140 - 50 D HN 7.860 - 50 D CA 57.540 - 50 D CB 41.640 - 50 D N 120.634 - 50 D HA 4.401 - 51 C C 175.940 - 51 C HN 7.000 - 51 C CA 59.040 - 51 C CB 42.340 - 51 C N 119.940 - 51 C HA 1.821 - 52 M C 180.490 - 52 M HN 8.600 - 52 M CA 56.840 - 52 M CB 31.440 - 52 M N 121.077 - 52 M HA 4.271 - 53 R C 178.540 - 53 R HN 8.290 - 53 R CA 59.440 - 53 R CB 30.540 - 53 R N 121.637 - 53 R HA 4.091 - 54 T C 176.640 - 54 T HN 7.400 - 54 T CA 66.240 - 54 T CB 69.340 - 54 T N 113.570 - 54 T HA 4.181 - 55 C C 174.240 - 55 C HN 8.240 - 55 C CA 54.440 - 55 C CB 42.340 - 55 C N 115.204 - 55 C HA 4.551 - 56 G C 175.340 - 56 G HN 7.970 - 56 G CA 46.640 - 56 G N 107.925 - 56 G HA2 3.830 - 56 G HA3 3.830 - 57 G C 173.340 - 57 G HN 8.200 - 57 G CA 45.340 - 57 G N 109.477 - 57 G HA2 3.980 - 57 G HA3 3.790 - 58 A C 183.440 - 58 A HN 7.950 - 58 A CA 54.340 - 58 A CB 20.040 - 58 A N 129.606 - 58 A HA 4.131 - -S2 -1 0.777011010359 R -2 0.768212429657 P -3 0.753157353149 D -4 0.772873965368 F -5 0.795081154701 C -6 0.810855879095 L -7 0.795865866572 E -8 0.785381941671 P -9 0.809442044236 P -10 0.853059635205 Y -11 0.894041003678 T -12 0.888375248085 G -13 0.867221151753 P -14 0.841072807758 C -15 0.805373743129 K -16 0.770430133119 A -17 0.744294320013 R -18 0.769632776003 I -19 0.820796635153 I -20 0.887782857757 R -21 0.905629580668 Y -22 0.895600392234 F -23 0.857853046649 Y -24 0.83356966073 N -25 0.818219511932 A -26 0.787644532854 K -27 0.787913445573 A -28 0.803711138605 G -29 0.867375850769 L -30 0.895211994326 C -31 0.904345923216 Q -32 0.88794693407 T -33 0.877566353799 F -34 0.854218039398 V -35 0.851766657464 Y -36 0.841542202527 G -37 0.85389837559 G -38 0.860056053173 C -39 0.855537971251 R -40 0.849875891325 A -41 0.839970671005 K -42 0.851292865699 R -43 0.855215588698 N -44 0.85556013697 N -45 0.855093953167 F -46 0.859595824186 K -47 0.878546314157 S -48 0.898907648762 A -49 0.921653167912 E -50 0.932015384708 D -51 0.932276351195 C -52 0.909317560378 M -53 0.896001279169 R -54 0.88305414846 T -55 0.871279714932 C -56 0.849821540939 G -57 0.829448877249 G -58 0.823727988062 A - -pH -5.00 diff --git a/train_model/shifts/cadherin.tab b/train_model/shifts/cadherin.tab deleted file mode 100644 index 82a8b35..0000000 --- a/train_model/shifts/cadherin.tab +++ /dev/null @@ -1,875 +0,0 @@ -DATA SEQUENCE MRDWVIPPIS CPENEKGEFP KNLVQIKSNR DKETKVFYSI TGQGADKPPV -DATA SEQUENCE GVFIIERETG WLKVTQPLDR EAIAKYILYS HAVSSNGEAV EDPMEIVITV -DATA SEQUENCE TDQNDNRPEF TQEVFEGSVA EGAVPGTSVM KVSATDADDD VNTYNA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %-4s %8.2f - - 1 M HA 4.18 - 1 M CA 55.24 - 1 M CB 34.05 - 2 R HA 4.16 - 2 R C 175.39 - 2 R CA 55.86 - 2 R CB 31.11 - 3 D N 121.21 - 3 D H 8.46 - 3 D HA 4.76 - 3 D C 175.63 - 3 D CA 54.37 - 3 D CB 41.85 - 4 W N 121.51 - 4 W H 8.27 - 4 W HA 4.86 - 4 W C 174.68 - 4 W CA 56.63 - 4 W CB 30.03 - 9 I N 123.23 - 9 I H 8.46 - 9 I HA 4.42 - 9 I C 175.06 - 9 I CA 59.85 - 9 I CB 40.87 - 10 S N 121.02 - 10 S H 8.54 - 10 S HA 5.59 - 10 S C 173.65 - 10 S CA 56.55 - 10 S CB 65.40 - 11 C N 123.20 - 11 C H 8.94 - 11 C HA 5.17 - 11 C CA 55.42 - 11 C CB 30.61 - 12 P HA 4.82 - 12 P C 177.28 - 12 P CA 61.90 - 12 P CB 33.07 - 13 E N 118.10 - 13 E H 8.22 - 13 E HA 4.34 - 13 E C 175.16 - 13 E CA 55.67 - 13 E CB 29.96 - 14 N N 113.78 - 14 N H 8.90 - 14 N HA 4.49 - 14 N C 174.48 - 14 N CA 53.57 - 14 N CB 38.01 - 15 E N 118.18 - 15 E H 8.84 - 15 E HA 4.33 - 15 E C 176.11 - 15 E CA 58.16 - 15 E CB 31.39 - 16 K N 119.37 - 16 K H 8.27 - 16 K HA 4.81 - 16 K C 176.38 - 16 K CA 54.28 - 16 K CB 34.51 - 17 G N 107.41 - 17 G H 8.20 - 17 G HA2 4.03 - 17 G HA3 3.83 - 17 G C 172.58 - 17 G CA 44.33 - 18 E N 119.63 - 18 E H 8.11 - 18 E HA 4.38 - 18 E C 175.29 - 18 E CA 55.87 - 18 E CB 30.80 - 19 F N 120.94 - 19 F H 8.53 - 19 F HA 4.35 - 19 F CA 56.28 - 19 F CB 41.66 - 20 P C 175.71 - 20 P CA 61.96 - 20 P CB 36.16 - 21 K N 119.48 - 21 K H 8.75 - 21 K HA 4.72 - 21 K C 175.71 - 21 K CA 54.66 - 21 K CB 35.90 - 22 N N 122.63 - 22 N H 8.75 - 22 N HA 4.67 - 22 N C 175.75 - 22 N CA 53.80 - 22 N CB 38.64 - 23 L N 120.98 - 23 L H 9.62 - 23 L C 176.11 - 23 L CA 55.79 - 23 L CB 44.36 - 24 V N 112.87 - 24 V H 7.57 - 24 V HA 4.58 - 24 V C 170.17 - 24 V CA 60.08 - 24 V CB 34.44 - 25 Q N 126.56 - 25 Q H 8.07 - 25 Q HA 3.94 - 25 Q C 174.52 - 25 Q CA 53.47 - 25 Q CB 27.78 - 37 F N 121.68 - 37 F H 8.85 - 37 F HA 5.17 - 37 F C 175.74 - 37 F CA 54.99 - 37 F CB 41.60 - 38 Y N 121.31 - 38 Y H 9.49 - 38 Y HA 5.79 - 38 Y C 176.03 - 38 Y CA 58.01 - 38 Y CB 42.16 - 39 S N 112.89 - 39 S H 8.80 - 39 S HA 4.90 - 39 S C 173.07 - 39 S CA 57.26 - 39 S CB 66.20 - 40 I N 113.61 - 40 I H 8.64 - 40 I HA 6.22 - 40 I C 174.97 - 40 I CA 58.25 - 40 I CB 44.38 - 41 T N 113.21 - 41 T H 9.35 - 41 T HA 5.08 - 41 T C 173.06 - 41 T CA 59.18 - 41 T CB 73.00 - 42 G N 106.90 - 42 G H 9.53 - 42 G HA2 5.32 - 42 G HA3 4.21 - 42 G C 175.17 - 42 G CA 43.25 - 43 Q N 122.62 - 43 Q H 8.96 - 43 Q HA 4.11 - 43 Q C 175.21 - 43 Q CA 57.65 - 43 Q CB 28.73 - 44 G N 113.18 - 44 G H 7.96 - 44 G HA2 4.38 - 44 G C 172.65 - 44 G CA 45.15 - 45 A N 123.12 - 45 A H 8.52 - 45 A HA 5.42 - 45 A C 175.55 - 45 A CA 51.51 - 45 A CB 19.38 - 46 D N 116.69 - 46 D H 9.09 - 46 D HA 4.93 - 46 D C 175.43 - 46 D CA 53.43 - 46 D CB 40.78 - 47 K N 121.66 - 47 K H 7.85 - 47 K HA 5.01 - 47 K CA 52.31 - 47 K CB 33.25 - 49 P C 174.33 - 49 P CA 61.84 - 49 P CB 33.20 - 50 V N 122.90 - 50 V H 8.23 - 50 V HA 3.59 - 50 V C 179.85 - 50 V CA 62.84 - 50 V CB 32.74 - 51 G N 110.94 - 51 G H 9.16 - 51 G HA2 3.99 - 51 G HA3 3.74 - 51 G C 174.24 - 51 G CA 45.76 - 52 V N 123.95 - 52 V H 7.65 - 52 V HA 3.15 - 52 V C 174.26 - 52 V CA 66.25 - 52 V CB 31.71 - 53 F N 114.75 - 53 F H 8.35 - 53 F HA 5.64 - 53 F C 175.09 - 53 F CA 55.26 - 53 F CB 42.41 - 54 I N 112.82 - 54 I H 8.61 - 54 I HA 4.86 - 54 I C 173.32 - 54 I CA 58.39 - 54 I CB 43.05 - 55 I N 120.08 - 55 I H 8.77 - 55 I HA 5.74 - 55 I C 173.88 - 55 I CA 57.69 - 55 I CB 43.69 - 56 E N 128.72 - 56 E H 8.56 - 56 E HA 4.61 - 56 E C 177.45 - 56 E CA 56.09 - 56 E CB 30.67 - 57 R N 128.85 - 57 R H 8.84 - 57 R HA 4.63 - 57 R C 177.58 - 57 R CA 59.14 - 57 R CB 31.21 - 58 E N 110.82 - 58 E H 9.15 - 58 E HA 4.95 - 58 E C 178.32 - 58 E CA 57.64 - 58 E CB 31.30 - 59 T N 105.24 - 59 T H 7.48 - 59 T HA 4.83 - 59 T C 176.31 - 59 T CA 61.54 - 59 T CB 70.91 - 60 G N 110.08 - 60 G H 8.37 - 60 G HA2 4.15 - 60 G HA3 2.94 - 60 G C 174.66 - 60 G CA 45.03 - 61 W N 118.35 - 61 W H 7.67 - 61 W HA 4.53 - 61 W C 174.31 - 61 W CA 60.09 - 61 W CB 29.28 - 62 L N 130.81 - 62 L H 9.36 - 62 L HA 5.17 - 62 L C 175.88 - 62 L CA 54.43 - 62 L CB 44.09 - 63 K N 125.22 - 63 K H 9.61 - 63 K HA 5.64 - 63 K C 174.36 - 63 K CA 54.22 - 63 K CB 37.28 - 64 V N 118.19 - 64 V H 8.85 - 64 V HA 5.47 - 64 V C 176.87 - 64 V CA 57.94 - 64 V CB 35.24 - 65 T N 115.21 - 65 T H 9.14 - 65 T HA 4.29 - 65 T C 173.14 - 65 T CA 62.87 - 65 T CB 70.23 - 66 Q N 117.06 - 66 Q H 7.13 - 66 Q HA 3.73 - 66 Q CA 52.07 - 66 Q CB 30.09 - 67 P HA 4.49 - 67 P C 176.51 - 67 P CA 61.95 - 67 P CB 32.38 - 68 L N 122.48 - 68 L H 9.30 - 68 L HA 4.72 - 68 L CA 53.39 - 68 L CB 44.01 - 69 D N 118.76 - 69 D H 8.44 - 69 D HA 5.15 - 69 D C 176.86 - 69 D CA 52.68 - 69 D CB 42.71 - 70 R N 127.36 - 70 R H 9.13 - 70 R HA 4.06 - 70 R C 176.32 - 70 R CA 58.25 - 70 R CB 30.94 - 71 E N 115.01 - 71 E H 8.04 - 71 E HA 4.06 - 71 E C 176.89 - 71 E CA 57.97 - 71 E CB 29.34 - 72 A N 121.29 - 72 A H 7.27 - 72 A HA 4.48 - 72 A C 177.45 - 72 A CA 53.51 - 72 A CB 19.44 - 73 I N 115.43 - 73 I H 7.23 - 73 I HA 4.03 - 73 I C 174.33 - 73 I CA 61.61 - 73 I CB 41.70 - 74 A N 126.63 - 74 A H 8.46 - 74 A HA 4.62 - 74 A C 176.86 - 74 A CA 52.50 - 74 A CB 20.09 - 75 K N 118.03 - 75 K H 7.13 - 75 K HA 5.38 - 75 K C 173.49 - 75 K CA 54.96 - 75 K CB 35.83 - 76 Y N 124.17 - 76 Y H 9.48 - 76 Y C 174.08 - 76 Y CA 56.39 - 76 Y CB 41.10 - 77 I N 121.42 - 77 I H 8.68 - 77 I HA 4.21 - 77 I C 174.45 - 77 I CA 60.53 - 77 I CB 39.23 - 78 L N 126.43 - 78 L H 8.92 - 78 L HA 5.27 - 78 L C 174.70 - 78 L CA 51.59 - 78 L CB 45.78 - 79 Y N 115.15 - 79 Y H 8.86 - 79 Y HA 5.44 - 79 Y C 175.64 - 79 Y CA 56.24 - 79 Y CB 41.27 - 80 S N 115.71 - 80 S H 9.18 - 80 S HA 5.59 - 80 S C 175.73 - 80 S CA 56.20 - 80 S CB 65.83 - 81 H N 121.78 - 81 H H 8.97 - 81 H HA 5.18 - 81 H C 173.78 - 81 H CA 54.33 - 81 H CB 32.37 - 82 A N 126.10 - 82 A H 8.76 - 82 A HA 5.09 - 82 A C 176.45 - 82 A CA 50.30 - 82 A CB 21.02 - 83 V N 118.70 - 83 V H 8.90 - 83 V HA 5.34 - 83 V C 174.73 - 83 V CA 58.47 - 83 V CB 36.38 - 84 S N 115.23 - 84 S H 8.78 - 84 S HA 5.24 - 84 S C 177.67 - 84 S CA 56.33 - 84 S CB 65.49 - 85 S N 116.69 - 85 S H 9.29 - 85 S HA 4.84 - 85 S C 174.60 - 85 S CA 61.60 - 85 S CB 63.05 - 86 N N 116.79 - 86 N H 7.99 - 86 N HA 4.86 - 86 N C 176.10 - 86 N CA 52.46 - 86 N CB 38.53 - 87 G N 107.16 - 87 G H 8.04 - 87 G HA2 4.34 - 87 G HA3 3.61 - 87 G C 173.83 - 87 G CA 45.01 - 88 E N 119.81 - 88 E H 7.68 - 88 E HA 4.45 - 88 E C 175.83 - 88 E CA 55.19 - 88 E CB 30.65 - 89 A N 125.51 - 89 A H 8.74 - 89 A HA 4.83 - 89 A C 179.11 - 89 A CA 52.71 - 89 A CB 18.88 - 90 V N 116.45 - 90 V H 8.53 - 90 V HA 4.43 - 90 V C 174.80 - 90 V CA 61.07 - 90 V CB 32.42 - 91 E N 115.61 - 91 E H 7.39 - 91 E HA 4.65 - 91 E C 176.12 - 91 E CA 53.67 - 91 E CB 33.54 - 92 D N 122.79 - 92 D H 9.01 - 92 D HA 5.06 - 92 D CA 53.33 - 92 D CB 39.78 - 93 P HA 4.84 - 93 P C 176.53 - 93 P CA 63.21 - 93 P CB 32.43 - 94 M N 123.48 - 94 M H 8.53 - 94 M HA 4.84 - 94 M C 174.27 - 94 M CA 53.81 - 94 M CB 35.49 - 95 E N 126.63 - 95 E H 8.48 - 95 E HA 4.03 - 95 E C 174.75 - 95 E CA 56.08 - 95 E CB 31.67 - 96 I N 129.07 - 96 I H 9.14 - 96 I HA 4.16 - 96 I C 173.58 - 96 I CA 59.78 - 96 I CB 40.21 - 97 V N 125.86 - 97 V H 8.23 - 97 V HA 4.75 - 97 V C 175.45 - 97 V CA 60.76 - 97 V CB 33.38 - 98 I N 127.50 - 98 I H 9.01 - 98 I HA 4.95 - 98 I C 173.72 - 98 I CA 59.34 - 98 I CB 40.42 - 99 T N 121.77 - 99 T H 8.95 - 99 T HA 4.87 - 99 T C 173.04 - 99 T CA 61.17 - 99 T CB 70.37 - 100 V N 126.03 - 100 V H 8.27 - 100 V HA 5.18 - 100 V C 176.47 - 100 V CA 61.02 - 100 V CB 32.74 - 101 T N 119.43 - 101 T H 8.53 - 101 T HA 4.71 - 101 T C 174.08 - 101 T CA 60.11 - 101 T CB 70.63 - 102 D N 119.31 - 102 D H 8.44 - 102 D HA 4.71 - 102 D C 176.72 - 102 D CA 53.88 - 102 D CB 42.35 - 103 Q N 121.65 - 103 Q H 9.16 - 103 Q HA 4.51 - 103 Q C 175.95 - 103 Q CA 56.19 - 103 Q CB 29.81 - 104 N N 119.99 - 104 N H 8.77 - 104 N C 174.99 - 104 N CA 53.17 - 104 N CB 39.28 - 105 D N 121.13 - 105 D H 8.34 - 105 D HA 4.71 - 105 D C 175.76 - 105 D CA 53.91 - 105 D CB 41.28 - 106 N N 118.40 - 106 N H 8.34 - 106 N HA 4.82 - 106 N C 174.84 - 106 N CA 52.84 - 106 N CB 39.13 - 107 R N 121.59 - 107 R H 8.20 - 107 R HA 4.72 - 107 R CA 53.81 - 107 R CB 30.36 - 108 P HA 4.54 - 108 P C 176.88 - 108 P CA 62.98 - 108 P CB 32.26 - 109 E N 119.95 - 109 E H 8.62 - 109 E HA 4.29 - 109 E C 176.29 - 109 E CA 56.56 - 109 E CB 30.33 - 110 F N 119.98 - 110 F H 8.16 - 110 F HA 4.71 - 110 F C 175.68 - 110 F CA 57.14 - 110 F CB 39.75 - 111 T N 115.64 - 111 T H 8.03 - 111 T HA 4.41 - 111 T C 173.95 - 111 T CA 61.36 - 111 T CB 70.16 - 112 Q N 122.16 - 112 Q H 8.32 - 112 Q HA 4.45 - 112 Q C 175.64 - 112 Q CA 55.51 - 112 Q CB 29.85 - 113 E N 122.25 - 113 E H 8.45 - 113 E HA 4.38 - 113 E C 176.12 - 113 E CA 56.33 - 113 E CB 30.52 - 114 V N 120.65 - 114 V H 8.11 - 114 V HA 4.17 - 114 V C 175.66 - 114 V CA 61.76 - 114 V CB 33.27 - 115 F N 124.01 - 115 F H 8.37 - 115 F HA 4.77 - 115 F C 175.65 - 115 F CA 57.18 - 115 F CB 40.05 - 116 E N 123.23 - 116 E H 8.44 - 116 E HA 4.36 - 116 E C 176.55 - 116 E CA 56.39 - 116 E CB 30.77 - 117 G N 109.07 - 117 G H 7.98 - 117 G HA2 4.37 - 117 G HA3 4.04 - 117 G C 173.99 - 117 G CA 45.04 - 118 S N 115.07 - 118 S H 8.19 - 118 S HA 4.62 - 118 S C 174.35 - 118 S CA 57.93 - 118 S CB 64.13 - 119 V N 121.12 - 119 V H 8.13 - 119 V HA 4.24 - 119 V C 175.97 - 119 V CA 61.97 - 119 V CB 33.04 - 120 A N 127.00 - 120 A H 8.33 - 120 A HA 4.42 - 120 A C 177.69 - 120 A CA 52.13 - 120 A CB 19.54 - 121 E N 119.94 - 121 E H 8.34 - 121 E HA 4.38 - 121 E C 177.08 - 121 E CA 56.60 - 121 E CB 30.54 - 122 G N 109.60 - 122 G H 8.39 - 122 G HA2 4.35 - 122 G HA3 4.05 - 122 G C 173.68 - 122 G CA 44.87 - 123 A N 122.96 - 123 A H 8.04 - 123 A HA 4.48 - 123 A C 177.57 - 123 A CA 51.96 - 123 A CB 19.75 - 124 V N 120.25 - 124 V H 8.15 - 124 V HA 4.54 - 124 V CA 59.55 - 124 V CB 32.84 - 125 P HA 4.55 - 125 P C 177.52 - 125 P CA 63.26 - 125 P CB 32.39 - 127 T N 112.46 - 127 T H 7.98 - 127 T HA 4.50 - 127 T C 174.65 - 127 T CA 61.52 - 127 T CB 70.19 - 128 S N 117.76 - 128 S H 8.38 - 128 S HA 4.64 - 128 S C 174.64 - 128 S CA 58.01 - 128 S CB 64.02 - 129 V N 121.05 - 129 V H 8.18 - 129 V HA 4.26 - 129 V C 175.97 - 129 V CA 61.93 - 129 V CB 33.06 - 130 M N 123.68 - 130 M H 8.37 - 130 M HA 4.61 - 130 M C 175.81 - 130 M CA 55.06 - 130 M CB 33.15 - 131 K N 123.27 - 131 K H 8.35 - 131 K C 176.28 - 131 K CA 55.71 - 131 K CB 33.46 - 132 V N 121.51 - 132 V H 8.24 - 132 V C 176.11 - 132 V CA 61.83 - 132 V CB 33.31 - 133 S N 119.28 - 133 S H 8.44 - 133 S C 174.17 - 133 S CA 57.65 - 134 A N 126.07 - 134 A H 8.48 - 134 A C 177.93 - 134 A CA 52.39 - 135 T N 111.95 - 135 T H 8.16 - 135 T HA 4.51 - 135 T C 174.44 - 135 T CA 61.35 - 135 T CB 70.09 - 136 D N 122.06 - 136 D H 8.30 - 136 D HA 4.73 - 136 D C 174.44 - 136 D CA 54.08 - 136 D CB 41.40 - 137 A N 123.57 - 137 A H 8.18 - 137 A HA 4.43 - 137 A C 177.55 - 137 A CA 52.34 - 137 A CB 19.78 - 138 D N 118.95 - 138 D H 8.27 - 138 D HA 4.72 - 138 D C 176.08 - 138 D CA 54.09 - 138 D CB 41.45 - 139 D N 120.13 - 139 D H 8.29 - 139 D HA 4.74 - 139 D C 176.12 - 139 D CA 54.09 - 139 D CB 41.44 - 140 D N 119.93 - 140 D H 8.17 - 140 D HA 4.70 - 140 D C 176.56 - 140 D CA 54.07 - 140 D CB 41.51 - 141 V N 119.28 - 141 V H 8.03 - 141 V HA 4.19 - 141 V C 176.19 - 141 V CA 62.33 - 141 V CB 32.70 - 142 N N 120.88 - 142 N H 8.47 - 142 N HA 4.86 - 142 N C 175.40 - 142 N CA 53.07 - 142 N CB 39.31 - 143 T N 113.71 - 143 T H 7.99 - 143 T HA 4.38 - 143 T C 174.24 - 143 T CA 61.72 - 143 T CB 69.81 - 144 Y N 121.75 - 144 Y H 8.17 - 144 Y HA 4.67 - 144 Y C 175.36 - 144 Y CA 57.65 - 144 Y CB 38.85 - 145 N N 120.81 - 145 N H 8.24 - 145 N HA 4.81 - 145 N C 173.48 - 145 N CA 52.76 - 145 N CB 39.38 - 146 A N 129.26 - 146 A H 7.76 - 146 A HA 4.20 - 146 A CA 53.49 - 146 A CB 20.39 - -S2 -1 0.615342131959 M -2 0.634185584899 R -3 0.680696027959 D -4 0.705685400376 W -9 0.836298599954 I -10 0.846473950389 S -11 0.812090034661 C -12 0.766659699468 P -13 0.708564256304 E -14 0.717743947314 N -15 0.73292911615 E -16 0.746020446003 K -17 0.66792606325 G -18 0.650021504224 E -19 0.680881378462 F -20 0.767142372212 P -21 0.796254374765 K -22 0.810978419513 N -23 0.84115863969 L -24 0.887443513681 V -25 0.890195189075 Q -37 0.88321118004 F -38 0.899214094488 Y -39 0.915370175775 S -40 0.932095762744 I -41 0.919674442636 T -42 0.892088380779 G -43 0.864347703205 Q -44 0.842727724605 G -45 0.842199907064 A -46 0.835472772726 D -47 0.849539467399 K -49 0.847610802742 P -50 0.840123010753 V -51 0.843854691915 G -52 0.884484027477 V -53 0.917654437428 F -54 0.934735095608 I -55 0.924803023406 I -56 0.894561467345 E -57 0.879236250343 R -58 0.863969444174 E -59 0.857344605188 T -60 0.850295575085 G -61 0.868590953699 W -62 0.901180764774 L -63 0.9229539375 K -64 0.915498924007 V -65 0.877489583112 T -66 0.856635979409 Q -67 0.828889851753 P -68 0.824882606459 L -69 0.812308853472 D -70 0.805912781833 R -71 0.797367568007 E -72 0.765146629254 A -73 0.783353880571 I -74 0.81285751779 A -75 0.875813307746 K -76 0.890501730943 Y -77 0.894054369966 I -78 0.904838636681 L -79 0.904119950304 Y -80 0.899951144888 S -81 0.890307047635 H -82 0.89821040113 A -83 0.906798532874 V -84 0.890029569337 S -85 0.829314184038 S -86 0.738858018308 N -87 0.685161581733 G -88 0.681032085649 E -89 0.738449622067 A -90 0.797272207149 V -91 0.830325882191 E -92 0.826629097573 D -93 0.817098700375 P -94 0.821887646128 M -95 0.826385282737 E -96 0.850581124445 I -97 0.863370650686 V -98 0.881532371369 I -99 0.869211924654 T -100 0.849715391029 V -101 0.790749599389 T -102 0.687477470364 D -103 0.578074441341 Q -104 0.491871661691 N -105 0.481030575756 D -106 0.478589440404 N -107 0.495110661025 R -108 0.474024002128 P -109 0.484427680294 E -110 0.498225254915 F -111 0.498757951944 T -112 0.467176750321 Q -113 0.441462909217 E -114 0.415789026204 V -115 0.415974071891 F -116 0.397074464606 E -117 0.420146745993 G -118 0.421411486359 S -119 0.418995872453 V -120 0.412815573211 A -121 0.418003386541 E -122 0.479282386448 G -123 0.51465151309 A -124 0.54543284816 V -125 0.460076438397 P -127 0.375839163414 T -128 0.416640886662 S -129 0.462637703435 V -130 0.47733571107 M -131 0.481909972049 K -132 0.478585579153 V -133 0.476678626017 S -134 0.48810988892 A -135 0.508070560832 T -136 0.554650999943 D -137 0.58896505074 A -138 0.639161820415 D -139 0.645694949222 D -140 0.601983946918 D -141 0.454745360982 V -142 0.331520330338 N -143 0.224587024726 T -144 0.165459461548 Y -145 0.125550854271 N -146 0.112117875247 A - -pH -5.00 diff --git a/train_model/shifts/calbindin.tab b/train_model/shifts/calbindin.tab deleted file mode 100644 index 897b9e8..0000000 --- a/train_model/shifts/calbindin.tab +++ /dev/null @@ -1,460 +0,0 @@ -REMARK Talos input file for (Ca2+) calbindin D9k @ pH 6.0, 27 C -REMARK P43G mutant -REMARK SHIFT outlier: 43 G N, SPARTA prediction error -25.238 ppm -REMARK SHIFT outlier: 43 G CA, SPARTA prediction error -18.95 ppm - -DATA FIRST RESID 1 -DATA SEQUENCE KSPEELKGIF EKYAAKEGDP NQLSKEELKL LLQTEFPSLL KGGSTLDELF -DATA SEQUENCE EELDKNGDGE VSFEEFQVLV KKISQ - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 0 M CA 55.031 - 0 M HA 4.216 - 0 M CB 30.863 - 1 K N 123.850 - 1 K C 175.571 - 1 K CA 55.792 - 1 K HA 4.613 - 1 K CB 34.347 - 2 S N 119.410 - 2 S C 177.700 - 2 S CA 56.615 - 2 S HA 4.788 - 2 S CB 63.508 - 3 P C 179.639 - 3 P CA 66.106 - 3 P HA 4.327 - 3 P CB 31.887 - 4 E N 117.920 - 4 E C 179.880 - 4 E CA 60.187 - 4 E HA 4.081 - 4 E CB 28.959 - 5 E N 122.060 - 5 E C 180.110 - 5 E CA 59.016 - 5 E HA 4.176 - 5 E CB 30.363 - 6 L N 120.350 - 6 L C 178.446 - 6 L CA 58.136 - 6 L HA 4.272 - 6 L CB 42.201 - 7 K N 120.980 - 7 K C 177.968 - 7 K CA 60.070 - 7 K HA 3.974 - 7 K CB 32.239 - 8 G N 105.310 - 8 G C 177.200 - 8 G CA 47.180 - 8 G HA2 3.930 - 9 I N 122.490 - 9 I C 176.800 - 9 I CA 65.580 - 9 I HA 3.890 - 9 I CB 38.741 - 10 F N 120.260 - 10 F C 176.500 - 10 F CA 63.026 - 10 F HA 3.548 - 10 F CB 39.502 - 11 E N 115.340 - 11 E C 179.200 - 11 E CA 59.192 - 11 E HA 3.771 - 11 E CB 29.719 - 12 K N 119.030 - 12 K C 178.200 - 12 K CA 58.973 - 12 K HA 3.859 - 12 K CB 32.238 - 13 Y N 115.050 - 13 Y C 176.419 - 13 Y CA 61.419 - 13 Y HA 4.013 - 13 Y CB 39.035 - 14 A N 119.270 - 14 A C 179.058 - 14 A CA 54.211 - 14 A HA 3.819 - 14 A CB 17.474 - 15 A N 117.070 - 15 A C 177.700 - 15 A CA 52.687 - 15 A HA 4.311 - 15 A CB 19.114 - 16 K N 120.160 - 16 K C 177.241 - 16 K CA 60.246 - 16 K HA 3.864 - 16 K CB 32.706 - 17 E N 116.110 - 17 E C 176.189 - 17 E CA 54.116 - 17 E HA 4.720 - 17 E CB 33.235 - 18 G N 113.170 - 18 G C 174.085 - 18 G CA 46.183 - 18 G HA2 3.660 - 19 D N 127.990 - 19 D C 177.700 - 19 D CA 52.103 - 19 D HA 4.700 - 19 D CB 41.380 - 20 P C 174.697 - 20 P CA 64.172 - 20 P HA 4.796 - 20 P CB 31.418 - 21 N N 114.810 - 21 N C 174.100 - 21 N CA 52.395 - 21 N HA 4.962 - 21 N CB 40.736 - 22 Q N 114.250 - 22 Q C 174.085 - 22 Q CA 55.206 - 22 Q HA 5.121 - 22 Q CB 36.224 - 23 L N 125.680 - 23 L C 176.629 - 23 L CA 53.273 - 23 L HA 5.488 - 23 L CB 44.484 - 24 S N 121.170 - 24 S C 175.328 - 24 S CA 56.320 - 24 S HA 4.843 - 24 S CB 65.812 - 25 K N 122.090 - 25 K C 178.198 - 25 K CA 61.476 - 25 K HA 3.477 - 25 K CB 31.010 - 26 E N 117.240 - 26 E C 179.734 - 26 E CA 59.076 - 26 E HA 3.977 - 26 E CB 29.366 - 27 E N 120.140 - 27 E C 178.955 - 27 E CA 59.484 - 27 E HA 3.978 - 27 E CB 30.601 - 28 L N 119.240 - 28 L C 177.719 - 28 L CA 57.844 - 28 L HA 4.081 - 28 L CB 40.910 - 29 K N 119.920 - 29 K C 177.700 - 29 K CA 60.715 - 29 K HA 3.652 - 29 K CB 32.004 - 30 L N 118.300 - 30 L C 179.000 - 30 L CA 57.784 - 30 L HA 4.041 - 30 L CB 41.963 - 31 L N 124.160 - 31 L C 179.400 - 31 L CA 59.130 - 31 L HA 2.357 - 31 L CB 42.551 - 32 L N 119.890 - 32 L C 178.600 - 32 L CA 58.662 - 32 L HA 3.867 - 32 L CB 41.793 - 33 Q N 114.350 - 33 Q C 177.509 - 33 Q CA 59.207 - 33 Q HA 3.850 - 33 Q CB 29.073 - 34 T N 110.760 - 34 T C 175.577 - 34 T CA 65.699 - 34 T HA 4.073 - 34 T CB 69.909 - 35 E N 116.180 - 35 E C 176.900 - 35 E CA 56.612 - 35 E HA 4.224 - 35 E CB 30.424 - 36 F N 114.640 - 36 F C 177.700 - 36 F CA 55.031 - 36 F HA 5.240 - 36 F CB 41.260 - 37 P C 179.632 - 37 P CA 65.461 - 37 P HA 4.192 - 37 P CB 31.242 - 38 S N 113.840 - 38 S C 176.300 - 38 S CA 60.600 - 38 S HA 4.232 - 38 S CB 62.647 - 39 L N 122.760 - 39 L C 178.369 - 39 L CA 57.609 - 39 L HA 4.160 - 39 L CB 42.028 - 40 L N 116.980 - 40 L C 177.100 - 40 L CA 54.679 - 40 L HA 4.438 - 40 L CB 41.324 - 41 K N 120.230 - 41 K C 176.839 - 41 K CA 56.084 - 41 K HA 4.470 - 41 K CB 33.000 - 42 G N 108.810 - 42 G C 174.800 - 42 G CA 45.539 - 42 G HA2 3.977 - 43 G C 174.900 - 43 G HA2 3.874 - 44 S N 117.360 - 44 S C 174.600 - 44 S CA 58.543 - 44 S HA 4.780 - 44 S CB 64.172 - 45 T N 113.970 - 45 T C 175.300 - 45 T CA 61.594 - 45 T HA 4.438 - 45 T CB 71.145 - 46 L N 122.450 - 46 L C 178.200 - 46 L CA 57.903 - 46 L HA 3.986 - 46 L CB 41.204 - 47 D N 116.980 - 47 D C 178.800 - 47 D CA 58.078 - 47 D HA 4.192 - 47 D CB 40.441 - 48 E N 119.630 - 48 E C 179.500 - 48 E CA 59.133 - 48 E HA 4.041 - 48 E CB 31.595 - 49 L N 121.820 - 49 L C 178.400 - 49 L CA 57.316 - 49 L HA 4.184 - 49 L CB 42.262 - 50 F N 119.320 - 50 F C 176.342 - 50 F CA 63.469 - 50 F HA 3.660 - 50 F CB 39.799 - 51 E N 115.720 - 51 E C 178.500 - 51 E CA 59.137 - 51 E HA 3.977 - 51 E CB 29.366 - 52 E N 118.350 - 52 E C 178.300 - 52 E CA 58.605 - 52 E HA 3.906 - 52 E CB 29.366 - 53 L N 115.680 - 53 L C 179.375 - 53 L CA 55.735 - 53 L HA 4.168 - 53 L CB 43.546 - 54 D N 117.920 - 54 D C 177.164 - 54 D CA 52.980 - 54 D HA 4.557 - 54 D CB 38.215 - 55 K N 126.790 - 55 K C 178.140 - 55 K CA 58.252 - 55 K HA 4.065 - 55 K CB 33.059 - 56 N N 112.160 - 56 N C 176.304 - 56 N CA 51.809 - 56 N HA 4.832 - 56 N CB 36.986 - 57 G N 109.170 - 57 G C 174.927 - 57 G CA 47.883 - 57 G HA2 3.851 - 58 D N 118.810 - 58 D C 177.700 - 58 D CA 53.098 - 58 D HA 4.652 - 58 D CB 40.500 - 59 G N 113.150 - 59 G C 172.976 - 59 G CA 46.183 - 59 G HA2 3.723 - 59 G HA3 4.241 - 60 E N 118.180 - 60 E C 175.941 - 60 E CA 53.680 - 60 E HA 5.131 - 60 E CB 34.228 - 61 V N 126.550 - 61 V C 175.673 - 61 V CA 61.300 - 61 V HA 5.113 - 61 V CB 33.352 - 62 S N 126.760 - 62 S C 175.061 - 62 S CA 57.316 - 62 S HA 4.883 - 62 S CB 66.226 - 63 F N 123.220 - 63 F C 177.717 - 63 F CA 61.713 - 63 F HA 3.302 - 63 F CB 38.100 - 64 E N 118.450 - 64 E C 180.550 - 64 E CA 59.836 - 64 E HA 3.882 - 64 E CB 30.479 - 65 E N 121.290 - 65 E C 179.700 - 65 E CA 58.777 - 65 E HA 4.081 - 65 E CB 29.776 - 66 F N 119.680 - 66 F C 175.960 - 66 F CA 60.069 - 66 F HA 3.970 - 66 F CB 40.208 - 67 Q N 115.390 - 67 Q C 177.528 - 67 Q CA 57.903 - 67 Q HA 3.493 - 67 Q CB 27.784 - 68 V N 117.650 - 68 V C 177.900 - 68 V CA 65.696 - 68 V HA 3.581 - 68 V CB 32.004 - 69 L N 120.350 - 69 L C 177.949 - 69 L CA 56.848 - 69 L HA 3.787 - 69 L CB 41.379 - 70 V N 116.470 - 70 V C 177.834 - 70 V CA 66.166 - 70 V HA 3.112 - 70 V CB 31.128 - 71 K N 117.970 - 71 K C 177.984 - 71 K CA 58.665 - 71 K HA 3.994 - 71 K CB 32.215 - 72 K N 117.070 - 72 K C 178.000 - 72 K CA 57.960 - 72 K HA 4.129 - 72 K CB 33.354 - 73 I N 114.590 - 73 I C 176.208 - 73 I CA 62.237 - 73 I HA 4.025 - 73 I CB 38.392 - 74 S N 117.340 - 74 S C 173.301 - 74 S CA 58.664 - 74 S HA 4.510 - 74 S CB 64.057 - 75 Q N 126.280 - 75 Q C 180.390 - 75 Q CA 57.650 - 75 Q HA 4.150 - 75 Q CB 30.479 - -S2 -1 0.819219232588 K -2 0.839425358147 S -3 0.864471960586 P -4 0.884836769376 E -5 0.874550271566 E -6 0.854833493037 L -7 0.844541055744 K -8 0.857097528042 G -9 0.885333110253 I -10 0.908607282698 F -11 0.911454015942 E -12 0.900204487887 K -13 0.874413286518 Y -14 0.846302237216 A -15 0.816670281624 A -16 0.812998427746 K -17 0.828205899362 E -18 0.854056548914 G -19 0.867416937472 D -20 0.869227958923 P -21 0.876968407206 N -22 0.887631031585 Q -23 0.899543343577 L -24 0.904860539364 S -25 0.909685243454 K -26 0.903061623814 E -27 0.894296292903 E -28 0.878396682045 L -29 0.889062031026 K -30 0.899950955147 L -31 0.918505883645 L -32 0.904214005476 L -33 0.884202293714 Q -34 0.867359721418 T -35 0.863478618556 E -36 0.868853967182 F -37 0.849910471078 P -38 0.814738734364 S -39 0.757870693324 L -40 0.654739477509 L -41 0.516891165046 K -42 0.426025566263 G -43 0.402411269416 G -44 0.482898816637 S -45 0.623088485457 T -46 0.795784160043 L -47 0.883171199403 D -48 0.893055383482 E -49 0.88809872139 L -50 0.892473652265 F -51 0.88906220242 E -52 0.864674455189 E -53 0.822751861957 L -54 0.791013276865 D -55 0.782612554996 K -56 0.771670725294 N -57 0.766786678623 G -58 0.76907545114 D -59 0.802080759296 G -60 0.841898390673 E -61 0.878122535067 V -62 0.900530757736 S -63 0.915594497593 F -64 0.912263947739 E -65 0.900788049458 E -66 0.888738781698 F -67 0.886658417888 Q -68 0.890975967474 V -69 0.893274225307 L -70 0.890566143338 V -71 0.861052830701 K -72 0.799209832471 K -73 0.731754568531 I -74 0.684851673674 S -75 0.668786135925 Q - -pH -5.00 diff --git a/train_model/shifts/calmodulin.tab b/train_model/shifts/calmodulin.tab deleted file mode 100644 index a0b6f2b..0000000 --- a/train_model/shifts/calmodulin.tab +++ /dev/null @@ -1,1009 +0,0 @@ -REMARK # CALMODULIN -REMARK # CB shifts added from Ad's files: /u/bax/mitsu/calmodBIOCHEM3.tab -REMARK # ASP 118 has 2 conformations in PDB => excluded -REMARK # large B factors: -REMARK # 1 1 A CA C 51.9 -REMARK # 2 1 A HA HN 4.15 -REMARK # 3 1 A C C 174 -REMARK # 1 2 D CB C 41.20 -REMARK # 4 2 D CA C 54.7 -REMARK # 5 2 D HA HN 4.67 -REMARK # 6 2 D C C 175.8 -REMARK # 7 2 D N N 120.5 -REMARK # 1 3 Q CB C 30.20 -REMARK # 10 3 Q HA HN 4.42 -REMARK # 11 3 Q C C 175.8 -REMARK # 12 3 Q N N 119.6 -REMARK # 8 3 Q HN H 8.24 -REMARK # 9 3 Q CA C 55.7 -REMARK # 1 4 L CB C 43.70 -REMARK # 13 4 L HN H 8.16 -REMARK # 14 4 L CA C 54.6 -REMARK # 15 4 L HA HN 4.7 -REMARK # 16 4 L C C 177.7 -REMARK # 17 4 L N N 122.8 -REMARK # 5 T CB C 71.30 -REMARK # 5 T HN H 8.56 -REMARK # 5 T CA C 60.7 -REMARK # 5 T HA HN 4.52 -REMARK # 5 T C C 175.8 -REMARK # 5 T N N 112.9 -REMARK # 6 E CB C 29.20 -REMARK # 6 E HN H 8.93 -REMARK # 6 E CA C 60.2 -REMARK # 6 E HA HN 4.03 -REMARK # 6 E C C 179.4 -REMARK # 6 E N N 120.5 -REMARK # 7 E CB C 28.90 -REMARK # 7 E HN H 8.63 -REMARK # 7 E CA C 60 -REMARK # 7 E HA HN 4.12 -REMARK # 7 E C C 179.1 -REMARK # 7 E N N 119.3 -REMARK # 1 74 R CB C 30.40 -REMARK # 367 74 R HN H 7.52 -REMARK # 368 74 R CA C 58.1 -REMARK # 369 74 R HA HN 4.15 -REMARK # 370 74 R C C 177.8 -REMARK # 371 74 R N N 116.5 -REMARK # 1 75 K CB C 32.50 -REMARK # 372 75 K HN H 7.71 -REMARK # 373 75 K CA C 57.1 -REMARK # 374 75 K HA HN 4.28 -REMARK # 375 75 K C C 177.6 -REMARK # 376 75 K N N 118.7 -REMARK # 1 76 M CB C 33.00 -REMARK # 377 76 M HN H 7.85 -REMARK # 378 76 M CA C 56.5 -REMARK # 379 76 M HA HN 4.42 -REMARK # 380 76 M C C 176.5 -REMARK # 381 76 M N N 118.4 -REMARK # 1 77 K CB C 33.10 -REMARK # 382 77 K HN H 7.81 -REMARK # 383 77 K CA C 60.2 -REMARK # 384 77 K HA HN 4.37 -REMARK # 385 77 K C C 176.5 -REMARK # 386 77 K N N 120.3 -REMARK # 1 78 D CB C 41.20 -REMARK # 387 78 D HN H 8.21 -REMARK # 388 78 D CA C 54.6 -REMARK # 389 78 D HA HN 4.74 -REMARK # 390 78 D C C 176.7 -REMARK # 391 78 D N N 121.4 -REMARK # 1 79 T CB C 69.70 -REMARK # 392 79 T HN H 8.01 -REMARK # 393 79 T CA C 62.3 -REMARK # 394 79 T HA HN 4.37 -REMARK # 395 79 T C C 174.7 -REMARK # 396 79 T N N 114 -REMARK # 1 80 D CB C 41.50 -REMARK # 397 80 D HN H 8.35 -REMARK # 398 80 D CA C 54.8 -REMARK # 399 80 D HA HN 4.75 -REMARK # 400 80 D C C 176.9 -REMARK # 401 80 D N N 122.8 -REMARK # 1 81 S CB C 63.50 -REMARK # 402 81 S HN H 8.3 -REMARK # 403 81 S CA C 59.9 -REMARK # 404 81 S HA HN 4.5 -REMARK # 405 81 S C C 175.7 -REMARK # 406 81 S N N 116.7 -REMARK # 82 E CB C 29.40 -REMARK # 82 E HN H 8.76 -REMARK # 82 E CA C 58.2 -REMARK # 82 E HA HN 4.26 -REMARK # 82 E C C 178.7 -REMARK # 82 E N N 120.9 -REMARK # 83 E CB C 29.20 -REMARK # 83 E HN H 8.63 -REMARK # 83 E CA C 60 -REMARK # 83 E HA HN 4.13 -REMARK # 83 E C C 179.2 -REMARK # 83 E N N 118.8 -REMARK # 84 E CB C 30.30 -REMARK # 84 E HN H 7.68 -REMARK # 84 E CA C 59.3 -REMARK # 84 E HA HN 4.06 -REMARK # 84 E C C 179.4 -REMARK # 84 E N N 120.2 -REMARK # 143 T CB C 68.30 -REMARK # 143 T HN H 7.67 -REMARK # 143 T CA C 66.7 -REMARK # 143 T HA HN 3.81 -REMARK # 143 T C C 176.1 -REMARK # 143 T N N 116.5 -REMARK # 144 M CB C 33.30 -REMARK # 144 M HN H 7.93 -REMARK # 144 M CA C 58.7 -REMARK # 144 M HA HN 4.13 -REMARK # 144 M C C 178 -REMARK # 144 M N N 121.8 -REMARK # 145 M CB C 32.20 -REMARK # 145 M HN H 7.89 -REMARK # 145 M CA C 55.7 -REMARK # 145 M HA HN 4.34 -REMARK # 145 M C C 177.8 -REMARK # 145 M N N 114.8 -REMARK # 1 146 T CB C 70.30 -REMARK # 732 146 T HN H 7.64 -REMARK # 733 146 T CA C 62.5 -REMARK # 734 146 T HA HN 4.45 -REMARK # 735 146 T C C 175.1 -REMARK # 736 146 T N N 110 -REMARK # 1 147 S CB C 63.90 -REMARK # 737 147 S HN H 7.74 -REMARK # 738 147 S CA C 59.1 -REMARK # 739 147 S HA HN 4.52 -REMARK # 740 147 S C C 173.7 -REMARK # 741 147 S N N 117.8 -REMARK # 742 148 K HN H 7.65 -REMARK # 743 148 K CA C 57.7 -REMARK # 744 148 K HA HN 4.21 -REMARK # 745 148 K C C 181.2 -REMARK # 746 148 K N N 127.7 - -DATA FIRST_RESID 1 -DATA SEQUENCE ADQLTEEQIA EFKEAFSLFD KDGDGTITTK ELGTVMRSLG QNPTEAELQD -DATA SEQUENCE MINEVDADGN GTIDFPEFLT MMARKMKDTD SEEEIREAFR VFDKDGNGFI -DATA SEQUENCE SAAELRHVMT NLGEKLTDEE VDEMIREANI DGDGQVNYEE FVTMMTSK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 8 Q CB 29.200 - 8 Q HN 7.670 - 8 Q CA 58.700 - 8 Q HA 3.930 - 8 Q C 178.300 - 8 Q N 119.800 - 9 I CB 37.800 - 9 I HN 8.310 - 9 I CA 66.100 - 9 I HA 3.770 - 9 I C 177.900 - 9 I N 119.400 - 10 A CB 17.900 - 10 A HN 7.970 - 10 A CA 55.600 - 10 A HA 4.150 - 10 A C 180.900 - 10 A N 121.300 - 11 E CB 29.100 - 11 E HN 7.780 - 11 E CA 55.400 - 11 E HA 4.170 - 11 E C 180.200 - 11 E N 119.100 - 12 F CB 37.800 - 12 F HN 8.520 - 12 F CA 59.500 - 12 F HA 5.010 - 12 F C 178.800 - 12 F N 119.600 - 13 K CB 32.000 - 13 K HN 9.090 - 13 K CA 60.300 - 13 K HA 4.060 - 13 K C 179.400 - 13 K N 123.100 - 14 E CB 29.300 - 14 E HN 7.820 - 14 E CA 59.500 - 14 E HA 4.200 - 14 E C 179.500 - 14 E N 120.200 - 15 A CB 18.100 - 15 A HN 8.010 - 15 A CA 55.400 - 15 A HA 4.280 - 15 A C 179.000 - 15 A N 122.200 - 16 F CB 39.600 - 16 F HN 8.730 - 16 F CA 62.100 - 16 F HA 3.310 - 16 F C 177.400 - 16 F N 119.000 - 17 S CB 63.500 - 17 S HN 7.900 - 17 S CA 61.600 - 17 S HA 4.180 - 17 S C 175.200 - 17 S N 112.400 - 18 L CB 41.600 - 18 L HN 7.450 - 18 L CA 57.300 - 18 L HA 4.040 - 18 L C 178.000 - 18 L N 120.800 - 19 F CB 40.500 - 19 F HN 7.290 - 19 F CA 59.300 - 19 F HA 4.290 - 19 F C 176.600 - 19 F N 115.000 - 20 D CB 38.900 - 20 D HN 7.740 - 20 D CA 52.500 - 20 D HA 4.520 - 20 D C 177.300 - 20 D N 117.500 - 21 K CB 32.600 - 21 K HA 4.010 - 21 K C 178.300 - 21 K N 124.400 - 21 K HN 7.660 - 21 K CA 58.600 - 22 D CB 39.700 - 22 D HN 8.100 - 22 D CA 53.000 - 22 D HA 4.620 - 22 D C 177.900 - 22 D N 114.000 - 23 G CA 47.400 - 23 G HA2 3.940 - 23 G C 175.400 - 23 G HA3 3.940 - 23 G N 109.100 - 24 D CB 40.400 - 24 D HN 8.370 - 24 D CA 53.800 - 24 D HA 4.540 - 24 D C 177.700 - 24 D N 120.800 - 25 G CA 45.600 - 25 G HA2 3.740 - 25 G C 174.000 - 25 G HA3 4.380 - 25 G N 113.100 - 26 T CB 72.800 - 26 T HN 8.140 - 26 T CA 60.100 - 26 T HA 5.310 - 26 T C 173.200 - 26 T N 112.900 - 27 I CB 38.900 - 27 I HN 9.710 - 27 I CA 60.500 - 27 I HA 5.000 - 27 I C 176.300 - 27 I N 127.100 - 28 T CB 72.600 - 28 T HN 8.530 - 28 T CA 59.800 - 28 T HA 4.860 - 28 T C 176.800 - 28 T N 116.600 - 29 T CB 68.300 - 29 T HN 8.990 - 29 T CA 66.800 - 29 T HA 3.830 - 29 T C 177.200 - 29 T N 112.800 - 30 K CB 32.500 - 30 K HN 7.650 - 30 K CA 59.300 - 30 K HA 4.220 - 30 K C 179.900 - 30 K N 120.400 - 31 E CB 28.800 - 31 E HN 7.600 - 31 E CA 59.400 - 31 E HA 4.100 - 31 E C 179.200 - 31 E N 121.300 - 32 L CB 42.600 - 32 L HN 8.640 - 32 L CA 58.200 - 32 L HA 4.130 - 32 L C 179.100 - 32 L N 120.400 - 33 G CA 48.400 - 33 G HA2 3.620 - 33 G C 175.500 - 33 G HA3 4.000 - 33 G N 105.300 - 34 T CB 68.900 - 34 T HN 7.850 - 34 T CA 67.000 - 34 T HA 3.990 - 34 T C 177.200 - 34 T N 117.800 - 35 V CB 31.300 - 35 V HN 7.640 - 35 V CA 66.500 - 35 V HA 3.500 - 35 V C 179.100 - 35 V N 122.200 - 36 M CB 30.900 - 36 M HN 8.380 - 36 M CA 59.100 - 36 M HA 4.160 - 36 M C 179.200 - 36 M N 117.900 - 37 R CB 29.200 - 37 R HN 8.380 - 37 R CA 59.200 - 37 R HA 4.810 - 37 R C 181.100 - 37 R N 118.900 - 38 S CB 63.100 - 38 S HN 7.930 - 38 S CA 61.800 - 38 S HA 4.420 - 38 S C 174.900 - 38 S N 118.400 - 39 L CB 41.900 - 39 L HN 7.380 - 39 L CA 54.700 - 39 L HA 4.520 - 39 L C 177.600 - 39 L N 120.100 - 40 G CA 45.700 - 40 G HA2 3.810 - 40 G C 174.700 - 40 G HA3 4.240 - 40 G N 106.400 - 41 Q CB 30.400 - 41 Q HN 7.820 - 41 Q CA 54.600 - 41 Q HA 4.530 - 41 Q C 174.400 - 41 Q N 118.400 - 42 N CB 39.200 - 42 N HN 8.590 - 42 N CA 51.400 - 42 N HA 5.200 - 42 N C 172.300 - 42 N N 116.500 - 43 P CB 32.400 - 43 P CA 62.700 - 43 P HA 4.800 - 43 P C 177.900 - 44 T CB 71.300 - 44 T HN 8.600 - 44 T CA 60.700 - 44 T HA 4.500 - 44 T C 175.400 - 44 T N 112.600 - 45 E CB 28.900 - 45 E HN 8.740 - 45 E CA 60.300 - 45 E HA 4.020 - 45 E C 179.000 - 45 E N 120.700 - 46 A CB 18.200 - 46 A HN 8.160 - 46 A CA 55.200 - 46 A HA 4.140 - 46 A C 180.200 - 46 A N 120.500 - 47 E CB 29.800 - 47 E HN 7.630 - 47 E CA 59.200 - 47 E HA 4.080 - 47 E C 180.100 - 47 E N 118.600 - 48 L CB 42.600 - 48 L HN 8.110 - 48 L CA 58.000 - 48 L HA 4.120 - 48 L C 178.600 - 48 L N 120.200 - 49 Q CB 28.100 - 49 Q HN 8.130 - 49 Q CA 58.800 - 49 Q HA 3.890 - 49 Q C 178.600 - 49 Q N 118.100 - 50 D CB 40.300 - 50 D HN 8.010 - 50 D CA 57.700 - 50 D HA 4.460 - 50 D C 178.800 - 50 D N 120.000 - 51 M CB 33.300 - 51 M HN 7.840 - 51 M CA 59.500 - 51 M HA 4.090 - 51 M C 178.800 - 51 M N 119.300 - 52 I CB 37.400 - 52 I HN 7.740 - 52 I CA 65.000 - 52 I HA 3.570 - 52 I C 177.900 - 52 I N 118.000 - 53 N CB 38.000 - 53 N HN 8.470 - 53 N CA 56.000 - 53 N HA 4.420 - 53 N C 177.500 - 53 N N 117.500 - 54 E CB 30.300 - 54 E HN 7.580 - 54 E CA 59.000 - 54 E HA 4.090 - 54 E C 177.800 - 54 E N 116.400 - 55 V CB 32.700 - 55 V HN 7.220 - 55 V CA 61.100 - 55 V HA 4.470 - 55 V C 176.000 - 55 V N 108.900 - 56 D CB 41.200 - 56 D HN 7.720 - 56 D CA 54.000 - 56 D HA 4.670 - 56 D C 176.400 - 56 D N 121.600 - 57 A CB 19.400 - 57 A HN 8.470 - 57 A CA 54.300 - 57 A HA 4.250 - 57 A C 178.800 - 57 A N 131.700 - 58 D CB 39.700 - 58 D HN 8.180 - 58 D CA 52.800 - 58 D HA 4.670 - 58 D C 178.100 - 58 D N 113.900 - 59 G CA 47.400 - 59 G HA2 3.850 - 59 G C 175.200 - 59 G HA3 3.950 - 59 G N 108.200 - 60 N CB 37.700 - 60 N HN 8.070 - 60 N CA 52.700 - 60 N HA 4.670 - 60 N C 177.000 - 60 N N 118.400 - 61 G CA 45.800 - 61 G HA2 3.550 - 61 G C 173.600 - 61 G HA3 4.220 - 61 G N 113.300 - 62 T CB 72.000 - 62 T HN 7.680 - 62 T CA 59.700 - 62 T HA 4.790 - 62 T C 173.500 - 62 T N 109.000 - 63 I CB 39.600 - 63 I HN 8.900 - 63 I CA 60.000 - 63 I HA 5.190 - 63 I C 175.600 - 63 I N 124.000 - 64 D CB 42.300 - 64 D HN 8.870 - 64 D CA 52.400 - 64 D HA 5.390 - 64 D C 176.700 - 64 D N 128.300 - 65 F HN 8.900 - 65 F CA 63.700 - 65 F HA 4.040 - 65 F C 173.800 - 65 F N 119.000 - 66 P CB 31.100 - 66 P CA 66.700 - 66 P HA 3.950 - 66 P C 180.100 - 67 E CB 29.400 - 67 E HN 7.800 - 67 E CA 58.800 - 67 E HA 4.150 - 67 E C 178.800 - 67 E N 117.400 - 68 F CB 40.000 - 68 F HN 8.760 - 68 F CA 61.300 - 68 F HA 4.000 - 68 F C 177.100 - 68 F N 123.300 - 69 L CB 41.000 - 69 L HN 8.310 - 69 L CA 58.100 - 69 L HA 3.390 - 69 L C 179.100 - 69 L N 118.800 - 70 T CB 68.400 - 70 T HN 7.470 - 70 T CA 66.500 - 70 T HA 3.830 - 70 T C 176.200 - 70 T N 114.900 - 71 M CB 33.600 - 71 M HN 7.750 - 71 M CA 59.000 - 71 M HA 3.840 - 71 M C 178.100 - 71 M N 121.400 - 72 M CB 31.000 - 72 M HN 7.980 - 72 M CA 56.000 - 72 M HA 4.060 - 72 M C 178.400 - 72 M N 116.400 - 73 A CB 18.400 - 73 A HN 8.080 - 73 A CA 54.500 - 73 A HA 4.130 - 73 A C 179.600 - 73 A N 121.800 - 85 I CB 37.500 - 85 I HN 7.930 - 85 I CA 64.500 - 85 I HA 4.070 - 85 I C 178.000 - 85 I N 121.300 - 86 R CB 30.100 - 86 R HN 8.320 - 86 R CA 60.200 - 86 R HA 4.200 - 86 R C 179.300 - 86 R N 121.600 - 87 E CB 29.600 - 87 E HN 8.070 - 87 E CA 59.100 - 87 E HA 4.180 - 87 E C 178.700 - 87 E N 118.400 - 88 A CB 17.700 - 88 A HN 7.930 - 88 A CA 55.200 - 88 A HA 4.230 - 88 A C 179.200 - 88 A N 121.800 - 89 F CB 39.200 - 89 F HN 8.470 - 89 F CA 62.200 - 89 F HA 3.230 - 89 F C 176.700 - 89 F N 118.500 - 90 R CB 30.200 - 90 R HN 7.640 - 90 R CA 58.900 - 90 R HA 3.940 - 90 R C 178.300 - 90 R N 115.400 - 91 V CB 31.500 - 91 V HN 7.520 - 91 V CA 65.700 - 91 V HA 3.560 - 91 V C 177.400 - 91 V N 118.100 - 92 F CB 40.500 - 92 F HN 7.470 - 92 F CA 60.000 - 92 F HA 4.250 - 92 F C 177.000 - 92 F N 116.400 - 93 D CB 38.300 - 93 D HN 7.740 - 93 D CA 52.400 - 93 D HA 4.590 - 93 D C 177.600 - 93 D N 116.900 - 94 K CB 32.600 - 94 K HN 7.660 - 94 K CA 59.000 - 94 K HA 3.970 - 94 K C 178.400 - 94 K N 125.800 - 95 D CB 39.700 - 95 D HN 8.240 - 95 D CA 53.200 - 95 D HA 4.620 - 95 D C 177.900 - 95 D N 114.200 - 96 G CA 47.300 - 96 G HA2 3.820 - 96 G C 175.400 - 96 G HA3 3.860 - 96 G N 109.100 - 97 N CB 38.100 - 97 N HN 8.320 - 97 N CA 52.800 - 97 N HA 4.680 - 97 N C 176.200 - 97 N N 119.400 - 98 G CA 45.300 - 98 G HA2 3.440 - 98 G C 172.800 - 98 G HA3 4.040 - 98 G N 112.800 - 99 F CB 44.100 - 99 F HN 7.640 - 99 F CA 56.000 - 99 F HA 5.190 - 99 F C 174.900 - 99 F N 115.600 - 100 I CB 38.600 - 100 I HN 10.150 - 100 I CA 60.500 - 100 I HA 4.870 - 100 I C 175.800 - 100 I N 127.300 - 101 S CB 66.400 - 101 S HN 9.010 - 101 S CA 56.000 - 101 S HA 4.900 - 101 S C 175.500 - 101 S N 123.800 - 102 A CB 18.000 - 102 A HN 9.160 - 102 A CA 56.100 - 102 A HA 3.970 - 102 A C 179.400 - 102 A N 123.000 - 103 A CB 18.400 - 103 A HN 8.150 - 103 A CA 55.300 - 103 A HA 4.080 - 103 A C 181.300 - 103 A N 118.100 - 104 E CB 29.700 - 104 E HN 7.790 - 104 E CA 59.400 - 104 E HA 4.090 - 104 E C 179.900 - 104 E N 119.400 - 105 L CB 42.600 - 105 L HN 8.530 - 105 L CA 58.500 - 105 L HA 4.160 - 105 L C 178.700 - 105 L N 120.800 - 106 R CB 30.400 - 106 R HN 8.510 - 106 R CA 60.000 - 106 R HA 3.850 - 106 R C 178.800 - 106 R N 117.300 - 107 H CB 30.300 - 107 H HN 7.910 - 107 H CA 59.500 - 107 H HA 4.380 - 107 H C 177.400 - 107 H N 118.600 - 108 V CB 31.700 - 108 V HN 7.930 - 108 V CA 66.200 - 108 V HA 3.560 - 108 V C 178.100 - 108 V N 118.700 - 109 M CB 31.100 - 109 M HN 8.180 - 109 M CA 57.800 - 109 M HA 4.370 - 109 M C 178.700 - 109 M N 116.500 - 110 T CB 68.700 - 110 T HN 8.100 - 110 T CA 65.800 - 110 T HA 4.220 - 110 T C 177.600 - 110 T N 114.400 - 111 N CB 38.500 - 111 N HN 7.850 - 111 N CA 55.700 - 111 N HA 4.540 - 111 N C 176.500 - 111 N N 121.900 - 112 L CB 42.200 - 112 L HN 7.780 - 112 L CA 55.600 - 112 L HA 4.370 - 112 L C 177.500 - 112 L N 118.700 - 113 G CA 45.600 - 113 G HA2 3.780 - 113 G C 174.600 - 113 G HA3 4.270 - 113 G N 106.300 - 114 E CB 30.300 - 114 E HN 7.900 - 114 E CA 55.500 - 114 E HA 4.460 - 114 E C 175.800 - 114 E N 120.300 - 115 K CB 32.100 - 115 K HN 8.410 - 115 K CA 55.800 - 115 K HA 4.410 - 115 K C 175.700 - 115 K N 123.500 - 116 L CB 44.800 - 116 L HN 7.920 - 116 L CA 54.400 - 116 L HA 4.780 - 116 L C 178.000 - 116 L N 124.200 - 117 T CB 71.300 - 117 T HN 8.910 - 117 T CA 60.800 - 117 T HA 4.520 - 117 T C 175.600 - 117 T N 114.000 - 118 D CB 39.800 - 118 D HN 8.440 - 118 D CA 58.500 - 118 D HA 4.220 - 118 D C 177.900 - 118 D N 122.500 - 119 E CB 29.200 - 119 E HN 8.270 - 119 E CA 59.500 - 119 E HA 4.110 - 119 E C 178.600 - 119 E N 119.800 - 120 E CB 30.000 - 120 E HN 8.150 - 120 E CA 59.500 - 120 E HA 4.190 - 120 E C 179.900 - 120 E N 118.700 - 121 V CB 31.400 - 121 V HN 8.020 - 121 V CA 67.000 - 121 V HA 3.680 - 121 V C 177.400 - 121 V N 120.800 - 122 D CB 40.500 - 122 D HN 8.020 - 122 D CA 57.800 - 122 D HA 4.380 - 122 D C 179.200 - 122 D N 119.600 - 123 E CB 29.300 - 123 E HN 7.890 - 123 E CA 59.200 - 123 E HA 4.050 - 123 E C 178.100 - 123 E N 119.200 - 124 M CB 33.300 - 124 M HN 7.800 - 124 M CA 59.500 - 124 M HA 4.060 - 124 M C 179.100 - 124 M N 119.400 - 125 I CB 36.500 - 125 I HN 7.920 - 125 I CA 64.200 - 125 I HA 3.550 - 125 I C 177.300 - 125 I N 118.200 - 126 R CB 30.100 - 126 R HN 8.130 - 126 R CA 59.900 - 126 R HA 4.050 - 126 R C 179.300 - 126 R N 118.400 - 127 E CB 29.500 - 127 E HN 7.870 - 127 E CA 58.500 - 127 E HA 4.050 - 127 E C 177.400 - 127 E N 115.800 - 128 A CB 21.000 - 128 A HN 7.370 - 128 A CA 52.300 - 128 A HA 4.450 - 128 A C 177.800 - 128 A N 119.100 - 129 N CB 40.300 - 129 N HN 7.830 - 129 N CA 54.200 - 129 N HA 4.570 - 129 N C 176.400 - 129 N N 117.300 - 130 I CB 38.700 - 130 I HN 8.500 - 130 I CA 63.200 - 130 I HA 4.030 - 130 I C 178.000 - 130 I N 127.400 - 131 D CB 39.700 - 131 D HN 8.270 - 131 D CA 53.800 - 131 D HA 4.610 - 131 D C 178.500 - 131 D N 117.100 - 132 G CA 47.600 - 132 G HA2 3.850 - 132 G C 175.500 - 132 G HA3 4.010 - 132 G N 108.300 - 133 D CB 40.200 - 133 D HN 8.340 - 133 D CA 53.800 - 133 D HA 4.510 - 133 D C 177.800 - 133 D N 120.600 - 134 G CA 46.000 - 134 G HA2 3.470 - 134 G C 173.200 - 134 G HA3 4.070 - 134 G N 112.800 - 135 Q CB 32.200 - 135 Q HN 7.960 - 135 Q CA 53.300 - 135 Q HA 4.880 - 135 Q C 175.000 - 135 Q N 115.400 - 136 V CB 33.600 - 136 V HN 9.120 - 136 V CA 61.800 - 136 V HA 5.240 - 136 V C 176.100 - 136 V N 125.200 - 137 N CB 37.900 - 137 N HN 9.620 - 137 N CA 51.400 - 137 N HA 5.280 - 137 N C 175.200 - 137 N N 129.000 - 138 Y CB 37.700 - 138 Y HN 8.360 - 138 Y CA 62.900 - 138 Y HA 3.500 - 138 Y C 176.300 - 138 Y N 118.200 - 139 E CB 28.800 - 139 E HN 8.000 - 139 E CA 60.500 - 139 E HA 3.720 - 139 E C 180.500 - 139 E N 118.200 - 140 E CB 29.200 - 140 E HN 8.730 - 140 E CA 58.700 - 140 E HA 4.080 - 140 E C 179.200 - 140 E N 120.100 - 141 F CB 39.900 - 141 F HN 8.860 - 141 F CA 61.600 - 141 F HA 4.050 - 141 F C 177.000 - 141 F N 124.000 - 142 V CB 31.400 - 142 V HN 8.480 - 142 V CA 67.200 - 142 V HA 3.210 - 142 V C 179.600 - 142 V N 119.400 - -S2 -8 0.895088111587 Q -9 0.892687293901 I -10 0.887352228587 A -11 0.878607391944 E -12 0.878827588223 F -13 0.879660406792 K -14 0.889490048254 E -15 0.889585044539 A -16 0.890880227948 F -17 0.865393740442 S -18 0.839261678669 L -19 0.819202979206 F -20 0.813983476024 D -21 0.805836555998 K -22 0.789771513386 D -23 0.766752078914 G -24 0.776582759092 D -25 0.798299077792 G -26 0.844498427381 T -27 0.868410346475 I -28 0.887015734544 T -29 0.896885195687 T -30 0.892128499557 K -31 0.881491502924 E -32 0.872898672694 L -33 0.880699897707 G -34 0.899144271624 T -35 0.912148509097 V -36 0.909530713199 M -37 0.887043936673 R -38 0.823559542229 S -39 0.770708271168 L -40 0.722709306151 G -41 0.717565052186 Q -42 0.70275179032 N -43 0.740559664777 P -44 0.78214578919 T -45 0.859422266521 E -46 0.876524894513 A -47 0.884012021785 E -48 0.880910675699 L -49 0.89175396232 Q -50 0.901737854884 D -51 0.904595831296 M -52 0.900701249488 I -53 0.889949508207 N -54 0.873561925579 E -55 0.84355679924 V -56 0.805273846883 D -57 0.771847639787 A -58 0.741261148925 D -59 0.725825223657 G -60 0.737500868313 N -61 0.778544448807 G -62 0.833941846842 T -63 0.875805664906 I -64 0.900021119174 D -65 0.910889273465 F -66 0.904137167903 P -67 0.89764891359 E -68 0.895383356699 F -69 0.901561041458 L -70 0.899796336453 T -71 0.886506906758 M -72 0.863826432433 M -73 0.846030110136 A -85 0.850476562 I -86 0.868027264577 R -87 0.881967887758 E -88 0.891107106684 A -89 0.902013950593 F -90 0.898708996073 R -91 0.885023164995 V -92 0.866505953867 F -93 0.846654425535 D -94 0.830103027053 K -95 0.780916315226 D -96 0.735628387064 G -97 0.726325180452 N -98 0.768507642002 G -99 0.836677402295 F -100 0.87573426043 I -101 0.890422714294 S -102 0.893510333531 A -103 0.890663607409 A -104 0.88811425019 E -105 0.887107376145 L -106 0.896082034847 R -107 0.900781879486 H -108 0.89944978584 V -109 0.885079063689 M -110 0.853305873834 T -111 0.784133062218 N -112 0.676651698176 L -113 0.608664572183 G -114 0.588329789493 E -115 0.631806315051 K -116 0.714398528121 L -117 0.801273348189 T -118 0.87799948512 D -119 0.892130927768 E -120 0.903926179437 E -121 0.903379710315 V -122 0.910325750368 D -123 0.901800661528 E -124 0.900760900199 M -125 0.89506413738 I -126 0.888512311316 R -127 0.851879786665 E -128 0.807397461223 A -129 0.785968856651 N -130 0.789569797184 I -131 0.80329003932 D -132 0.792491000913 G -133 0.797489977652 D -134 0.813551995855 G -135 0.853309607551 Q -136 0.878073578543 V -137 0.900795115791 N -138 0.91342364756 Y -139 0.918965183405 E -140 0.917043367736 E -141 0.91694467513 F -142 0.917766290547 V - -pH -5.00 diff --git a/train_model/shifts/calmodulin_complexed.tab b/train_model/shifts/calmodulin_complexed.tab deleted file mode 100644 index 1c0333a..0000000 --- a/train_model/shifts/calmodulin_complexed.tab +++ /dev/null @@ -1,906 +0,0 @@ -REMARK GDB System Tue Apr Tue Apr 17 01:20:48 2001 (2001.107.01.20) -REMARK Table Adjusted Chemical Shifts, File /u/delaglio/talos/shifts/calmodulin_complexed.tab, ID 3 -REMARK 4 Variables, 600 Entries -REMARK # Changed N, CA, HA and added CB -REMARK # from Ad's "camlong.cox" and "camm13ha"! -REMARK # subtracted 0.36 ppm from CA/CB shifts after predict with X-plor -REMARK # BMRB: 1634 -REMARK # PDB file starts with residue 5 THR! -REMARK # Triple-Resonance Multidimensional NMR Study of Calmodulin Complexed -REMARK # with the Binding Domain of Skeletal Muscle Myosin Light-Chain Kinase: -REMARK # Indication of a Conformational Change in the Central Helix -REMARK # '1H chemical shifts' 303 -REMARK # '13C chemical shifts' 296 -REMARK # '15N chemical shifts' 147 -REMARK # Ikura, Mitsuhiko, Kay, Lewis E., Krinks, Marie, Bax, Ad, -REMARK # "Triple-Resonance Multidimensional NMR Study of Calmodulin Complexed -REMARK # with the Binding Domain of Skeletal Muscle Myosin Light-Chain Kinase: -REMARK # Indication of a Conformational Change in the Central Helix," -REMARK # Biochemistry 30, 5498-5504 (1991). -REMARK # pH 6.8 . -REMARK # temperature 36 C -REMARK # HN TSP ppm 0 -REMARK # C TSP ppm 0 -REMARK # N 'liquid ammonia' ppm 0 -REMARK # large B factors: -REMARK # 1 1 A CA 51.24 -REMARK # 1 1 A HA 4.11 -REMARK # 1 1 A C 173.7 -REMARK # 1 2 D CA 53.971 -REMARK # 1 2 D CB 40.705 -REMARK # 1 2 D HA 4.664000 -REMARK # 1 2 D N 120.5 -REMARK # 1 2 D C 175.6 -REMARK # 1 3 Q CA 54.916 -REMARK # 1 3 Q CB 29.069 -REMARK # 1 3 Q HA 4.397000 -REMARK # 1 3 Q N 120.018997 -REMARK # 1 3 Q C 175.7 -REMARK # 1 4 L CA 53.604 -REMARK # 1 4 L CB 42.898 -REMARK # 1 4 L HA 4.699000 -REMARK # 1 4 L N 123.421997 -REMARK # 1 4 L C 177.8 -REMARK # 1 5 T CA 59.829 -REMARK # 1 5 T CB 70.531 -REMARK # 1 5 T HA 4.532000 -REMARK # 1 5 T N 113.063004 -REMARK # 1 5 T C 175.3 -REMARK # 1 6 E CA 59.421 -REMARK # 1 6 E CB 28.842 -REMARK # 1 6 E HA 4.058000 -REMARK # 1 6 E N 120.427002 -REMARK # 1 6 E C 179.6 -REMARK # 1 7 E CA 58.923 -REMARK # 1 7 E CB 28.663 -REMARK # 1 7 E HA 4.137000 -REMARK # 1 7 E N 119.745003 -REMARK # 1 7 E C 178.5 -REMARK # 1 8 Q CA 58.159 -REMARK # 1 8 Q CB 28.842 -REMARK # 1 8 Q HA 4.058000 -REMARK # 1 8 Q N 118.713997 -REMARK # 1 8 Q C 179.6 -REMARK # 1 23 G CA 46.602 -REMARK # 1 23 G N 109.442001 -REMARK # 1 23 G HA2 3.81 -REMARK # 1 23 G C 175.4 -REMARK # 1 23 G HA3 3.94 -REMARK # 1 41 Q CA 53.526 -REMARK # 1 41 Q CB 29.441 -REMARK # 1 41 Q HA 4.509000 -REMARK # 1 41 Q N 118.498001 -REMARK # 1 41 Q C 174.3 -REMARK # 1 42 N CA 50.84 -REMARK # 1 42 N CB 38.98 -REMARK # 1 42 N HA 5.21 -REMARK # 1 42 N N 116.219002 -REMARK # 1 42 N C 172.0 -REMARK # 1 74 R CA 55.922 -REMARK # 1 74 R CB 30.354 -REMARK # 1 74 R HA 4.163000 -REMARK # 1 74 R N 118.519997 -REMARK # 1 74 R C 176.2 -REMARK # 1 75 K CA 55.343 -REMARK # 1 75 K CB 31.852 -REMARK # 1 75 K HA 4.367000 -REMARK # 1 75 K N 124.081001 -REMARK # 1 75 K C 176.7 -REMARK # 1 76 M CA 54.286 -REMARK # 1 76 M CB 33.004 -REMARK # 1 76 M HA 4.551000 -REMARK # 1 76 M N 123.741997 -REMARK # 1 76 M C 176.2 -REMARK # 1 77 K CA 56.546 -REMARK # 1 77 K CB 32.166 -REMARK # 1 77 K HA 4.237000 -REMARK # 1 77 K N 122.072998 -REMARK # 1 77 K C 177.1 -REMARK # 1 78 D CA 55.026 -REMARK # 1 78 D CB 39.844 -REMARK # 1 78 D HA 4.537000 -REMARK # 1 78 D N 120.329002 -REMARK # 1 78 D C 176.4 -REMARK # 1 79 T CA 61.997 -REMARK # 1 79 T CB 69.252 -REMARK # 1 79 T HA 4.390000 -REMARK # 1 79 T N 112.825996 -REMARK # 1 79 T C 174.4 -REMARK # 1 80 D CA 53.83 -REMARK # 1 80 D CB 41.073 -REMARK # 1 80 D HA 4.756000 -REMARK # 1 80 D N 123.913002 -REMARK # 1 80 D C 177.4 -REMARK # 1 81 S CA 60.775 -REMARK # 1 81 S CB 62.39 -REMARK # 1 81 S HA 4.350000 -REMARK # 1 81 S N 117.428001 -REMARK # 1 81 S C 176.3 -REMARK # 1 82 E CA 58.382 -REMARK # 1 82 E CB 28.673 -REMARK # 1 82 E HA 4.191000 -REMARK # 1 82 E N 121.644997 -REMARK # 1 82 E C 178.6 -REMARK # 1 115 K CA 54.827 -REMARK # 1 115 K CB 31.499 -REMARK # 1 115 K HA 4.443000 -REMARK # 1 115 K N 124.695999 -REMARK # 1 115 K C 175.4 -REMARK # 1 116 L CA 53.604 -REMARK # 1 116 L CB 44.181 -REMARK # 1 116 L HA 4.859000 -REMARK # 1 116 L N 125.223999 -REMARK # 1 116 L C 177.2 -REMARK # 1 143 T CA 66.379 -REMARK # 1 143 T CB 67.838 -REMARK # 1 143 T HA 3.654000 -REMARK # 1 143 T N 118.301003 -REMARK # 1 143 T C 175.9 -REMARK # 1 144 M CA 56.596 -REMARK # 1 144 M CB 30.149 -REMARK # 1 144 M HA 4.159000 -REMARK # 1 144 M N 119.275002 -REMARK # 1 144 M C 177.5 -REMARK # 1 145 M CA 54.875 -REMARK # 1 145 M CB 29.781 -REMARK # 1 145 M HA 3.923000 -REMARK # 1 145 M N 112.984001 -REMARK # 1 145 M C 177.4 -REMARK # 1 146 T CA 60.947 -REMARK # 1 146 T CB 69.838 -REMARK # 1 146 T HA 4.364000 -REMARK # 1 146 T N 107.946999 -REMARK # 1 146 T C 174.7 -REMARK # 1 147 S CA 58.091 -REMARK # 1 147 S CB 63.547 -REMARK # 1 147 S HA 4.470000 -REMARK # 1 147 S N 118.339996 -REMARK # 1 147 S C 173.7 -REMARK # 1 148 K CA 57.24 -REMARK # 1 148 K CB 33.33 -REMARK # 1 148 K HA 4.15 -REMARK # 1 148 K N 128.485001 -REMARK # 1 148 K C 181.5 -REMARK # 1 731 A CA 51.621 -REMARK # 1 731 A CB 18.238 -REMARK # 1 731 A HA 4.294000 -REMARK # 1 731 A N 121.473999 -REMARK # 1 841 E CA 59.415 -REMARK # 1 841 E CB 29.285 -REMARK # 1 841 E HA 4.294000 -REMARK Adjusted CA CB by adding 0.39 2001.107.01.20 -REMARK SHIFT outlier: 57 A N, SPARTA prediction error -23.807 ppm - -DATA DB_NAME dbase -DATA TAB_NAME Adjusted Chemical Shifts -DATA TAB_ID 3 -DATA FIRST_RESID 1 -DATA SEQUENCE ADQLTEEQIA EFKEAFSLFD KDGDGTITTK ELGTVMRSLG QNPTEAELQD -DATA SEQUENCE MINEVDADGN GTIDFPEFLT MMARKMKDTD SEEEIREAFR VFDKDGNGFI -DATA SEQUENCE SAAELRHVMT NLGEKLTDEE VDEMIREANI DGDGQVNYEE FVTMMTSK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 9 I CA 66.073 - 9 I CB 37.333 - 9 I HA 3.914 - 9 I N 119.792 - 9 I C 177.700 - 10 A CA 55.504 - 10 A CB 17.503 - 10 A HA 4.162 - 10 A N 121.817 - 10 A C 180.800 - 11 E CA 59.713 - 11 E CB 29.227 - 11 E HA 4.001 - 11 E N 118.327 - 11 E C 179.400 - 12 F CA 62.466 - 12 F CB 38.844 - 12 F HA 4.658 - 12 F N 117.088 - 12 F C 178.900 - 13 K CA 59.835 - 13 K CB 31.546 - 13 K HA 3.833 - 13 K N 122.677 - 13 K C 179.600 - 14 E CA 59.941 - 14 E CB 28.995 - 14 E HA 4.183 - 14 E N 119.831 - 14 E C 180.100 - 15 A CA 55.652 - 15 A CB 19.437 - 15 A HA 4.214 - 15 A N 122.937 - 15 A C 179.300 - 16 F CA 61.836 - 16 F CB 39.333 - 16 F HA 3.452 - 16 F N 118.990 - 16 F C 178.100 - 17 S CA 61.708 - 17 S CB 63.115 - 17 S HA 4.177 - 17 S N 114.167 - 17 S C 174.400 - 18 L CA 56.948 - 18 L CB 40.605 - 18 L HA 4.129 - 18 L N 119.804 - 18 L C 177.600 - 19 F CA 59.129 - 19 F CB 41.143 - 19 F HA 4.213 - 19 F N 114.748 - 19 F C 176.100 - 20 D CA 52.086 - 20 D CB 39.297 - 20 D HA 4.556 - 20 D N 116.663 - 20 D C 176.800 - 21 K CA 58.015 - 21 K CB 32.443 - 21 K HA 4.001 - 21 K N 123.092 - 21 K C 178.400 - 22 D CA 52.811 - 22 D CB 39.343 - 22 D HA 4.630 - 22 D N 114.070 - 22 D C 177.800 - 24 D CA 53.689 - 24 D CB 40.118 - 24 D HA 4.555 - 24 D N 121.215 - 24 D C 177.400 - 25 G CA 45.251 - 25 G N 112.913 - 25 G HA2 3.760 - 25 G C 173.800 - 25 G HA3 4.430 - 26 T CA 59.541 - 26 T CB 72.463 - 26 T HA 5.473 - 26 T N 111.870 - 26 T C 173.300 - 27 I CA 61.053 - 27 I CB 39.663 - 27 I HA 4.797 - 27 I N 126.701 - 27 I C 176.300 - 28 T CA 59.430 - 28 T CB 72.256 - 28 T HA 4.876 - 28 T N 116.398 - 28 T C 176.700 - 29 T CA 66.385 - 29 T CB 67.681 - 29 T HA 3.735 - 29 T N 112.611 - 29 T C 177.100 - 30 K CA 59.093 - 30 K CB 32.229 - 30 K HA 4.128 - 30 K N 120.583 - 30 K C 179.900 - 31 E CA 59.495 - 31 E CB 29.236 - 31 E HA 3.984 - 31 E N 121.961 - 31 E C 178.800 - 32 L CA 58.067 - 32 L CB 41.632 - 32 L HA 4.082 - 32 L N 120.410 - 32 L C 179.000 - 33 G CA 48.566 - 33 G N 105.661 - 33 G HA2 3.500 - 33 G C 175.000 - 33 G HA3 3.940 - 34 T CA 67.047 - 34 T CB 68.398 - 34 T HA 3.971 - 34 T N 117.917 - 34 T C 177.100 - 35 V CA 66.756 - 35 V CB 31.176 - 35 V HA 3.598 - 35 V N 122.582 - 35 V C 178.000 - 36 M CA 58.552 - 36 M CB 30.920 - 36 M HA 4.111 - 36 M N 116.656 - 36 M C 179.200 - 37 R CA 58.890 - 37 R CB 29.851 - 37 R HA 4.821 - 37 R N 118.500 - 37 R C 181.500 - 38 S CA 61.968 - 38 S CB 62.501 - 38 S HA 4.313 - 38 S N 119.384 - 38 S C 175.000 - 39 L CA 54.287 - 39 L CB 41.533 - 39 L HA 4.404 - 39 L N 118.890 - 39 L C 177.600 - 40 G CA 45.652 - 40 G N 107.079 - 40 G HA2 3.840 - 40 G C 174.600 - 40 G HA3 4.320 - 43 P CA 62.338 - 43 P CB 31.691 - 43 P HA 4.840 - 43 P N 136.400 - 43 P C 177.700 - 44 T CA 60.485 - 44 T CB 70.833 - 44 T HA 4.481 - 44 T N 113.029 - 44 T C 175.300 - 45 E CA 59.958 - 45 E CB 28.689 - 45 E HA 4.021 - 45 E N 120.383 - 45 E C 178.900 - 46 A CA 54.986 - 46 A CB 17.936 - 46 A HA 4.138 - 46 A N 120.863 - 46 A C 180.300 - 47 E CA 59.170 - 47 E CB 29.511 - 47 E HA 4.107 - 47 E N 118.692 - 47 E C 179.800 - 48 L CA 57.870 - 48 L CB 42.318 - 48 L HA 4.234 - 48 L N 119.715 - 48 L C 178.700 - 49 Q CA 58.583 - 49 Q CB 27.918 - 49 Q HA 3.863 - 49 Q N 117.823 - 49 Q C 178.300 - 50 D CA 57.698 - 50 D CB 40.260 - 50 D HA 4.397 - 50 D N 120.394 - 50 D C 178.900 - 51 M CA 59.990 - 51 M CB 33.024 - 51 M HA 4.046 - 51 M N 119.304 - 51 M C 177.400 - 52 I CA 63.710 - 52 I CB 36.371 - 52 I HA 3.636 - 52 I N 116.077 - 52 I C 178.200 - 53 N CA 56.031 - 53 N CB 37.936 - 53 N HA 4.441 - 53 N N 117.081 - 53 N C 177.600 - 54 E CA 58.218 - 54 E CB 29.715 - 54 E HA 4.151 - 54 E N 116.163 - 54 E C 177.200 - 55 V CA 61.414 - 55 V CB 32.827 - 55 V HA 4.230 - 55 V N 112.490 - 55 V C 175.600 - 56 D CA 53.702 - 56 D CB 40.379 - 56 D HA 4.534 - 56 D N 121.570 - 56 D C 176.100 - 57 A CA 54.277 - 57 A CB 19.574 - 57 A HA 4.268 - 57 A C 178.900 - 58 D CA 52.757 - 58 D CB 39.634 - 58 D HA 4.674 - 58 D N 114.098 - 58 D C 178.000 - 59 G CA 47.170 - 59 G N 108.675 - 59 G HA2 3.830 - 59 G C 175.300 - 59 G HA3 3.980 - 60 D CA 52.662 - 60 D CB 37.226 - 60 D HA 4.655 - 60 D N 118.913 - 60 N C 176.900 - 61 G CA 45.552 - 61 G N 113.338 - 61 G HA2 3.540 - 61 G C 173.300 - 61 G HA3 4.310 - 62 T CA 59.398 - 62 T CB 72.078 - 62 T HA 4.802 - 62 T N 108.152 - 62 T C 173.400 - 63 I CA 58.979 - 63 I CB 38.764 - 63 I HA 5.276 - 63 I N 123.724 - 63 I C 175.700 - 64 D CA 52.114 - 64 D CB 42.028 - 64 D HA 5.500 - 64 D N 128.978 - 64 D C 176.100 - 65 F CA 62.994 - 65 F CB 36.060 - 65 F HA 3.880 - 65 F N 118.499 - 65 F C 173.800 - 66 P CA 66.634 - 66 P CB 30.350 - 66 P HA 3.821 - 66 P C 179.800 - 67 E CA 59.041 - 67 E CB 29.253 - 67 E HA 4.058 - 67 E N 118.121 - 67 E C 179.100 - 68 F CA 61.285 - 68 F CB 40.263 - 68 F HA 3.939 - 68 F N 124.082 - 68 F C 176.200 - 69 L CA 57.715 - 69 L CB 40.931 - 69 L HA 3.235 - 69 L N 119.920 - 69 L C 179.000 - 70 T CA 66.723 - 70 T CB 68.185 - 70 T HA 3.672 - 70 T N 114.999 - 70 T C 176.400 - 71 M CA 59.009 - 71 M CB 31.608 - 71 M HA 3.806 - 71 M N 120.438 - 71 M C 178.000 - 72 M CA 54.394 - 72 M CB 29.226 - 72 M HA 4.357 - 72 M N 114.780 - 72 M C 177.100 - 73 A CA 52.275 - 73 A CB 18.628 - 73 A HA 4.301 - 73 A N 121.474 - 73 A C 178.100 - 83 E CA 59.331 - 83 E CB 29.081 - 83 E HA 4.126 - 83 E N 119.894 - 83 E C 178.200 - 84 E CA 60.069 - 84 E CB 29.675 - 84 E HA 4.239 - 84 E N 118.055 - 84 E C 179.900 - 85 I CA 66.336 - 85 I CB 36.956 - 85 I HA 4.208 - 85 I N 121.689 - 85 I C 178.300 - 86 R CA 60.273 - 86 R CB 29.547 - 86 R HA 4.187 - 86 R N 122.643 - 86 R C 179.200 - 87 E CA 59.268 - 87 E CB 29.125 - 87 E HA 4.108 - 87 E N 118.240 - 87 E C 179.700 - 88 A CA 55.363 - 88 A CB 18.380 - 88 A HA 4.207 - 88 A N 121.268 - 88 A C 179.200 - 89 F CA 62.560 - 89 F CB 38.750 - 89 F HA 3.413 - 89 F N 120.156 - 89 F C 176.800 - 90 R CA 58.727 - 90 R CB 30.204 - 90 R HA 3.978 - 90 R N 115.228 - 90 R C 177.100 - 91 V CA 65.539 - 91 V CB 31.040 - 91 V HA 3.642 - 91 V N 117.781 - 91 V C 177.000 - 92 F CA 60.900 - 92 F CB 40.747 - 92 F HA 4.206 - 92 F N 114.847 - 92 F C 176.500 - 93 D CA 51.897 - 93 D CB 38.510 - 93 D HA 4.611 - 93 D N 115.927 - 93 D C 177.100 - 94 K CA 59.163 - 94 K CB 32.483 - 94 K HA 3.946 - 94 K N 125.157 - 94 K C 178.400 - 95 D CA 53.162 - 95 D CB 39.459 - 95 D HA 4.586 - 95 D N 114.193 - 95 D C 177.800 - 96 G CA 47.068 - 96 G N 109.454 - 96 G HA2 3.910 - 96 G C 175.200 - 96 G HA3 3.910 - 97 N CA 52.696 - 97 N CB 37.871 - 97 N HA 4.671 - 97 N N 119.818 - 97 N C 176.000 - 98 G CA 44.889 - 98 G N 112.712 - 98 G HA2 3.460 - 98 G C 172.700 - 98 G HA3 4.090 - 99 F CA 55.827 - 99 F CB 43.315 - 99 F HA 5.174 - 99 F N 116.244 - 99 F C 174.900 - 100 I CA 61.306 - 100 I CB 39.142 - 100 I HA 4.746 - 100 I N 127.395 - 100 I C 175.700 - 101 S CA 55.751 - 101 S CB 66.517 - 101 S HA 4.998 - 101 S N 123.951 - 101 S C 175.500 - 102 A CA 55.993 - 102 A CB 17.756 - 102 A HA 3.949 - 102 A N 123.187 - 102 A C 179.200 - 103 A CA 55.153 - 103 A CB 18.129 - 103 A HA 4.090 - 103 A N 118.251 - 103 A C 181.500 - 104 E CA 59.405 - 104 E CB 28.799 - 104 E HA 4.046 - 104 E N 120.371 - 104 E C 179.600 - 105 L CA 58.254 - 105 L CB 41.919 - 105 L HA 4.198 - 105 L N 121.092 - 105 L C 178.200 - 106 R CA 59.812 - 106 R CB 30.121 - 106 R HA 3.742 - 106 R N 117.263 - 106 R C 178.700 - 107 H CA 60.167 - 107 H CB 30.268 - 107 H HA 4.309 - 107 H N 120.442 - 107 H C 177.200 - 108 V CA 66.717 - 108 V CB 31.434 - 108 V HA 3.585 - 108 V N 118.475 - 108 V C 178.000 - 109 M CA 59.500 - 109 M CB 32.203 - 109 M HA 4.054 - 109 M N 115.935 - 109 M C 179.200 - 110 T CA 66.389 - 110 T CB 68.334 - 110 T HA 4.125 - 110 T N 114.737 - 110 T C 178.500 - 111 N CA 55.992 - 111 N CB 37.106 - 111 N HA 4.405 - 111 N N 123.472 - 111 N C 176.900 - 112 L CA 55.984 - 112 L CB 42.257 - 112 L HA 4.100 - 112 L N 118.620 - 112 L C 176.700 - 113 G CA 44.983 - 113 G N 103.886 - 113 G HA2 3.650 - 113 G C 175.100 - 113 G HA3 4.330 - 114 E CA 55.921 - 114 E CB 30.472 - 114 E HA 4.415 - 114 E N 121.530 - 114 E C 175.400 - 117 T CA 60.161 - 117 T CB 71.118 - 117 T HA 4.551 - 117 T N 112.938 - 117 T C 175.500 - 118 D CA 57.962 - 118 D CB 39.512 - 118 D HA 4.266 - 118 D N 121.155 - 118 D C 178.700 - 119 E CA 59.934 - 119 E CB 28.767 - 119 E HA 4.140 - 119 E N 119.335 - 119 E C 179.100 - 120 E CA 59.233 - 120 E CB 30.312 - 120 E HA 4.021 - 120 E N 120.169 - 120 E C 179.700 - 121 V CA 66.844 - 121 V CB 31.048 - 121 V HA 3.485 - 121 V N 120.886 - 121 V C 177.500 - 122 D CA 57.698 - 122 D CB 40.260 - 122 D HA 4.397 - 122 D N 119.909 - 122 D C 179.100 - 123 E CA 59.419 - 123 E CB 29.298 - 123 E HA 4.012 - 123 E N 119.301 - 123 E C 178.800 - 124 M CA 59.958 - 124 M CB 32.716 - 124 M HA 4.315 - 124 M N 119.372 - 124 M C 180.200 - 125 I CA 63.433 - 125 I CB 35.258 - 125 I HA 3.893 - 125 I N 120.825 - 125 I C 177.600 - 126 R CA 59.735 - 126 R CB 29.962 - 126 R HA 4.118 - 126 R N 117.978 - 126 R C 179.100 - 127 E CA 58.718 - 127 E CB 29.924 - 127 E HA 4.044 - 127 E N 116.792 - 127 E C 177.100 - 128 A CA 51.516 - 128 A CB 21.327 - 128 A HA 4.309 - 128 A N 117.455 - 128 A C 177.500 - 129 D CA 54.333 - 129 D CB 40.466 - 129 D HA 4.513 - 129 D N 118.287 - 129 D C 175.700 - 130 I CA 63.672 - 130 I CB 38.702 - 130 I HA 3.919 - 130 I N 128.170 - 130 I C 177.900 - 131 D CA 53.985 - 131 D CB 39.634 - 131 D HA 4.544 - 131 D N 116.852 - 131 D C 178.400 - 132 G CA 47.440 - 132 G N 108.644 - 132 G HA2 3.840 - 132 G C 175.400 - 132 G HA3 4.010 - 133 D CA 53.635 - 133 D CB 39.872 - 133 D HA 4.499 - 133 D N 120.990 - 133 D C 177.800 - 134 G CA 45.813 - 134 G N 112.686 - 134 G HA2 3.460 - 134 G C 172.800 - 134 G HA3 4.090 - 135 Q CA 53.301 - 135 Q CB 32.284 - 135 Q HA 4.976 - 135 Q N 115.029 - 135 Q C 175.100 - 136 V CA 61.720 - 136 V CB 33.487 - 136 V HA 5.239 - 136 V N 125.523 - 136 V C 176.000 - 137 N CA 50.965 - 137 N CB 38.212 - 137 N HA 5.379 - 137 N N 129.431 - 137 N C 174.800 - 138 Y CA 62.314 - 138 Y CB 37.448 - 138 Y HA 3.312 - 138 Y N 118.462 - 138 Y C 176.300 - 139 E CA 60.161 - 139 E CB 28.606 - 139 E HA 3.650 - 139 E N 118.929 - 139 E C 180.500 - 140 E CA 58.881 - 140 E CB 29.143 - 140 E HA 3.835 - 140 E N 121.013 - 140 E C 179.200 - 141 F CA 61.714 - 141 F CB 39.512 - 141 F HA 3.533 - 141 F N 123.727 - 141 F C 176.400 - 142 V CA 66.937 - 142 V CB 31.116 - 142 V HA 3.049 - 142 V N 119.416 - 142 V C 179.400 - -S2 -9 0.89874301743 I -10 0.900825827485 A -11 0.903280886199 E -12 0.905885947709 F -13 0.900746885621 K -14 0.90084386262 E -15 0.891698371336 A -16 0.884049941336 F -17 0.842850319059 S -18 0.809101994833 L -19 0.785118220224 F -20 0.784672821982 D -21 0.78705835763 K -22 0.784357441787 D -24 0.79704438546 D -25 0.815348301941 G -26 0.848699544977 T -27 0.861582573202 I -28 0.880960913798 T -29 0.890972363944 T -30 0.889832996824 K -31 0.879133559139 E -32 0.873571745601 L -33 0.881342868688 G -34 0.89916551493 T -35 0.909299834728 V -36 0.91070411621 M -37 0.891793893565 R -38 0.826884122836 S -39 0.745690540675 L -40 0.67342977883 G -43 0.724974193305 P -44 0.776673433886 T -45 0.85285845418 E -46 0.868562077444 A -47 0.874159523815 E -48 0.872294418996 L -49 0.884650098833 Q -50 0.896102651236 D -51 0.898114920989 M -52 0.891734745085 I -53 0.872346348756 N -54 0.834861671127 E -55 0.786744292791 V -56 0.74925529901 D -57 0.728662861102 A -58 0.726754959273 D -59 0.733318230761 G -60 0.765118001515 N -61 0.807580953192 G -62 0.857498627273 T -63 0.889681929341 I -64 0.90865892436 D -65 0.916455565149 F -66 0.908395160689 P -67 0.902284840417 E -68 0.900231567745 F -69 0.907785347203 L -70 0.90443790847 T -71 0.87053357842 M -72 0.783535810347 M -73 0.673037386475 A -83 0.881650666325 E -84 0.88928518322 E -85 0.892852857433 I -86 0.892838060378 R -87 0.895909743636 E -88 0.894573674454 A -89 0.897669962758 F -90 0.888267916025 R -91 0.876976345332 V -92 0.864247670888 F -93 0.846827936065 D -94 0.826244979698 K -95 0.767075833508 D -96 0.723877165434 G -97 0.721419536009 N -98 0.765945142451 G -99 0.829115524173 F -100 0.857464387305 I -101 0.879585187399 S -102 0.887249475916 A -103 0.888804651202 A -104 0.885262338885 E -105 0.885089519142 L -106 0.897612647629 R -107 0.909616966706 H -108 0.917894174021 V -109 0.916385568293 M -110 0.897569790702 T -111 0.854162024871 N -112 0.775594257775 L -113 0.707617908845 G -114 0.633091955838 E -117 0.78484243834 T -118 0.877089461865 D -119 0.899495607586 E -120 0.909790502418 E -121 0.909557464945 V -122 0.912973958957 D -123 0.900087846983 E -124 0.892233863943 M -125 0.879406514302 I -126 0.87367345969 R -127 0.850053778303 E -128 0.830309971269 A -130 0.828043704275 I -131 0.824610140509 D -132 0.798968057141 G -133 0.802656956289 D -134 0.82039133977 G -135 0.861734414461 Q -136 0.884244202084 V -137 0.90583665739 N -138 0.91820075598 Y -139 0.925112569479 E -140 0.92587863615 E -141 0.927754180112 F -142 0.929251671813 V - -pH -5.00 diff --git a/train_model/shifts/ci2.tab b/train_model/shifts/ci2.tab deleted file mode 100644 index 52c3575..0000000 --- a/train_model/shifts/ci2.tab +++ /dev/null @@ -1,358 +0,0 @@ - -DATA SEQUENCE LKTEWPELVG KSVEEAKKVI LQDKPEAQII VLPVGTIVTM EYRIDRVRLF -DATA SEQUENCE VDKLDNIAQV VRVG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %-4s %8.2f - - 4 E N 117.09 - 4 E H 6.72 - 4 E CA 55.08 - 4 E HA 5.35 - 4 E CB 33.01 - 4 E C 174.79 - 5 W N 119.12 - 5 W H 8.28 - 5 W CA 56.48 - 5 W HA 5.17 - 5 W CB 32.10 - 5 W C 174.34 - 6 P HA 4.35 - 7 E N 120.53 - 7 E H 10.73 - 7 E CA 57.79 - 7 E HA 4.41 - 7 E CB 27.96 - 7 E C 176.84 - 8 L N 119.22 - 8 L H 7.89 - 8 L CA 54.35 - 8 L HA 4.42 - 8 L CB 42.51 - 8 L C 176.98 - 9 V N 119.84 - 9 V H 7.16 - 9 V CA 66.33 - 9 V HA 3.31 - 9 V CB 30.83 - 9 V C 177.12 - 10 G N 116.80 - 10 G H 9.12 - 10 G CA 45.01 - 10 G HA3 3.68 - 10 G HA2 4.40 - 10 G C 173.82 - 11 K N 119.38 - 11 K H 7.81 - 11 K CA 54.10 - 11 K HA 4.58 - 11 K CB 32.69 - 11 K C 175.22 - 12 S N 115.95 - 12 S H 8.56 - 12 S CA 58.07 - 12 S HA 4.98 - 12 S CB 65.29 - 12 S C 176.05 - 13 V N 121.79 - 13 V H 8.36 - 13 V CA 66.37 - 13 V HA 3.61 - 13 V CB 31.74 - 13 V C 176.75 - 14 E N 119.11 - 14 E H 8.31 - 14 E CA 59.72 - 14 E HA 3.95 - 14 E CB 28.77 - 14 E C 179.39 - 15 E N 120.86 - 15 E H 7.67 - 15 E CA 58.80 - 15 E HA 4.02 - 15 E CB 29.51 - 15 E C 178.27 - 16 A N 120.69 - 16 A H 8.43 - 16 A CA 54.62 - 16 A HA 4.05 - 16 A CB 19.39 - 16 A C 178.73 - 17 K N 116.51 - 17 K H 8.52 - 17 K CA 60.72 - 17 K HA 3.46 - 17 K CB 32.71 - 17 K C 176.89 - 18 K N 116.03 - 18 K H 6.97 - 18 K CA 59.37 - 18 K HA 3.85 - 18 K CB 32.44 - 18 K C 179.22 - 19 V N 119.87 - 19 V H 7.43 - 19 V CA 66.17 - 19 V HA 3.60 - 19 V CB 32.37 - 19 V C 178.04 - 20 I N 120.11 - 20 I H 8.13 - 20 I CA 65.35 - 20 I HA 2.96 - 20 I CB 37.05 - 20 I C 177.40 - 21 L N 116.52 - 21 L H 7.92 - 21 L CA 56.72 - 21 L HA 4.09 - 21 L CB 41.21 - 21 L C 179.47 - 22 Q N 118.39 - 22 Q H 7.31 - 22 Q CA 58.26 - 22 Q HA 4.11 - 22 Q CB 28.52 - 22 Q C 177.66 - 23 D N 118.88 - 23 D H 7.61 - 23 D CA 56.32 - 23 D HA 4.70 - 23 D CB 42.92 - 23 D C 176.73 - 24 K N 124.63 - 24 K H 9.14 - 24 K CA 53.87 - 24 K HA 4.74 - 24 K CB 33.95 - 24 K C 171.67 - 25 P HA 4.70 - 26 E N 118.40 - 26 E H 9.48 - 26 E CA 55.56 - 26 E HA 4.45 - 26 E CB 28.01 - 26 E C 175.90 - 27 A N 123.77 - 27 A H 8.02 - 27 A CA 52.92 - 27 A HA 4.18 - 27 A CB 19.01 - 27 A C 177.08 - 28 Q N 123.98 - 28 Q H 8.97 - 28 Q CA 54.10 - 28 Q HA 4.38 - 28 Q CB 28.28 - 28 Q C 174.52 - 29 I N 126.81 - 29 I H 8.33 - 29 I CA 60.29 - 29 I HA 4.74 - 29 I CB 37.88 - 29 I C 175.96 - 30 I N 129.98 - 30 I H 7.91 - 30 I CA 58.70 - 30 I HA 4.42 - 30 I CB 40.91 - 30 I C 173.30 - 31 V N 129.09 - 31 V H 8.49 - 31 V CA 61.70 - 31 V HA 4.68 - 31 V CB 32.50 - 31 V C 175.49 - 32 L N 130.16 - 32 L H 9.13 - 32 L CA 51.81 - 32 L HA 5.00 - 32 L CB 45.49 - 34 V N 126.31 - 34 V H 8.96 - 34 V CA 64.15 - 34 V HA 4.04 - 34 V CB 32.11 - 34 V C 174.71 - 35 G N 116.56 - 35 G H 8.97 - 35 G CA 44.52 - 35 G HA3 3.54 - 35 G HA2 4.36 - 35 G C 174.65 - 36 T N 118.60 - 36 T H 7.62 - 36 T CA 64.75 - 36 T HA 4.05 - 36 T CB 69.71 - 36 T C 173.26 - 37 I N 129.71 - 37 I H 8.59 - 37 I CA 61.44 - 37 I HA 4.08 - 37 I CB 37.30 - 37 I C 176.10 - 44 I N 122.48 - 44 I H 8.05 - 44 I CA 62.75 - 44 I HA 3.68 - 44 I CB 39.16 - 44 I C 174.21 - 45 D N 116.49 - 45 D H 8.33 - 45 D CA 53.19 - 45 D HA 4.37 - 45 D CB 40.40 - 45 D C 173.96 - 46 R N 123.71 - 46 R H 7.29 - 46 R CA 55.34 - 46 R HA 4.96 - 46 R CB 34.17 - 46 R C 174.38 - 47 V N 123.16 - 47 V H 8.12 - 47 V CA 62.03 - 47 V HA 4.39 - 47 V CB 35.21 - 47 V C 174.91 - 48 R N 126.55 - 48 R H 9.01 - 48 R CA 55.56 - 48 R HA 4.66 - 48 R CB 31.08 - 48 R C 175.46 - 49 L N 124.21 - 49 L H 9.06 - 49 L CA 52.24 - 49 L HA 4.79 - 49 L CB 42.20 - 49 L C 174.05 - 50 F N 123.52 - 50 F H 9.09 - 50 F CA 56.37 - 50 F HA 5.70 - 50 F CB 40.41 - 50 F C 177.27 - 51 V N 115.50 - 51 V H 8.74 - 51 V CA 58.59 - 51 V HA 5.36 - 51 V CB 35.99 - 51 V C 176.94 - 52 D N 124.25 - 52 D H 8.82 - 52 D CA 52.25 - 52 D HA 4.74 - 52 D CB 41.65 - 52 D C 178.29 - 53 K N 116.80 - 53 K H 8.24 - 53 K CA 58.27 - 53 K HA 4.18 - 53 K CB 32.02 - 53 K C 176.97 - 54 L N 121.71 - 54 L H 8.03 - 54 L CA 54.27 - 54 L HA 4.42 - 54 L CB 41.27 - 54 L C 176.15 - 55 D N 115.55 - 55 D H 8.28 - 55 D CA 55.23 - 55 D HA 4.19 - 55 D CB 37.97 - 55 D C 173.25 - 56 N N 115.29 - 56 N H 8.22 - 56 N CA 51.26 - 56 N HA 5.41 - 56 N CB 39.89 - 56 N C 176.29 - 57 I N 120.43 - 57 I H 9.13 - 57 I CA 60.63 - 57 I HA 3.99 - 57 I CB 34.71 - 57 I C 178.62 - 58 A N 132.56 - 58 A H 9.57 - 58 A CA 52.56 - 58 A HA 4.67 - 58 A CB 21.78 - 58 A C 176.26 - 62 R N 123.86 - 62 R H 9.34 - 62 R CA 54.76 - 62 R HA 5.73 - 62 R CB 34.72 - 62 R C 175.43 - 63 V N 123.01 - 63 V H 8.52 - 63 V CA 62.84 - 63 V HA 4.67 - 63 V CB 33.13 - 63 V C 176.18 - 64 G N 122.82 - 64 G H 8.78 - 64 G CA 47.24 - 64 G HA3 3.05 - 64 G HA2 4.27 - 64 G C 180.52 - -S2 -4 0.834961882048 E -5 0.829560671401 W -6 0.819948855489 P -7 0.821312519332 E -8 0.818706249469 L -9 0.834133180726 V -10 0.815035038467 G -11 0.821143136973 K -12 0.829797110828 S -13 0.863605978914 V -14 0.882002925659 E -15 0.883303296781 E -16 0.884202010164 A -17 0.893298543365 K -18 0.908054395338 K -19 0.911851733655 V -20 0.906570266683 I -21 0.88989953832 L -22 0.876507702456 Q -23 0.863257426623 D -24 0.834657527175 K -25 0.765736325588 P -26 0.717270350708 E -27 0.712575601755 A -28 0.770610285315 Q -29 0.826027424411 I -30 0.860423777213 I -31 0.85751006086 V -32 0.859384356304 L -34 0.845588892967 V -35 0.827690157933 G -36 0.804955855072 T -37 0.73213730076 I -44 0.828596039669 I -45 0.833197971865 D -46 0.833704317672 R -47 0.829999621851 V -48 0.844108399708 R -49 0.87822691339 L -50 0.904183420216 F -51 0.904077836822 V -52 0.841454689017 D -53 0.805251908414 K -54 0.796428929391 L -55 0.835838512947 D -56 0.855888812501 N -57 0.846588493918 I -58 0.839058763989 A -62 0.904160329292 R -63 0.895423522155 V -64 0.895494740846 G - -pH -5.00 diff --git a/train_model/shifts/crabp_II.tab b/train_model/shifts/crabp_II.tab deleted file mode 100644 index 914e56a..0000000 --- a/train_model/shifts/crabp_II.tab +++ /dev/null @@ -1,786 +0,0 @@ - -DATA SEQUENCE PNFSGNWKII RSENFEELLK VLGVNVMLRK IAVAAASKPA VEIKQEGDTF -DATA SEQUENCE YIKTSTTVRT TEINFKVGEE FEEQTVDGRP CKSLVKWESE NKMVCEQKLL -DATA SEQUENCE KGEGPKTSWT RELTNDGELI LTMTADDVVC TRVYVRE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 F HA 4.436 - 3 F HN 9.820 - 3 F C 176.590 - 3 F CA 60.400 - 3 F CB 32.300 - 3 F N 121.900 - 4 S HA 4.416 - 4 S HN 8.490 - 4 S C 174.890 - 4 S CA 60.700 - 4 S CB 64.500 - 4 S N 112.500 - 5 G HA2 4.076 - 5 G HN 9.220 - 5 G HA3 3.876 - 5 G C 170.990 - 5 G CA 44.900 - 5 G N 110.600 - 6 N HA 5.636 - 6 N HN 8.150 - 6 N C 174.590 - 6 N CA 53.000 - 6 N CB 40.200 - 6 N N 118.600 - 7 W HA 5.256 - 7 W HN 9.350 - 7 W C 175.590 - 7 W CA 56.700 - 7 W CB 32.200 - 7 W N 123.300 - 8 K HA 5.396 - 8 K HN 10.170 - 8 K C 175.490 - 8 K CA 54.100 - 8 K CB 36.100 - 8 K N 123.200 - 9 I HA 4.036 - 9 I HN 9.050 - 9 I C 176.390 - 9 I CA 55.500 - 9 I CB 33.600 - 9 I N 125.600 - 10 I HA 4.726 - 10 I HN 9.240 - 10 I C 176.390 - 10 I CA 61.300 - 10 I CB 41.800 - 10 I N 118.800 - 12 S HA 5.236 - 12 S HN 8.330 - 12 S C 174.090 - 12 S CA 62.800 - 12 S N 115.800 - 13 E HA 4.916 - 13 E HN 8.710 - 13 E CA 61.700 - 13 E CB 40.100 - 13 E N 124.000 - 14 N HA 5.066 - 14 N HN 9.250 - 14 N CA 55.700 - 14 N CB 41.400 - 14 N N 117.800 - 15 F HA 4.706 - 15 F HN 8.720 - 15 F CA 55.300 - 15 F CB 33.700 - 15 F N 119.300 - 16 E HA 3.416 - 16 E HN 8.360 - 16 E C 175.190 - 16 E CA 63.200 - 16 E CB 32.600 - 16 E N 117.400 - 17 E HA 3.796 - 17 E HN 8.360 - 17 E C 178.990 - 17 E CA 59.600 - 17 E CB 28.100 - 17 E N 118.500 - 18 L HA 3.846 - 18 L HN 7.590 - 18 L C 177.990 - 18 L CA 58.500 - 18 L CB 42.400 - 18 L N 121.400 - 19 L HA 3.736 - 19 L HN 7.360 - 19 L C 179.090 - 19 L CA 57.600 - 19 L CB 41.100 - 19 L N 114.500 - 20 K HA 3.946 - 20 K HN 8.180 - 20 K C 181.390 - 20 K CA 60.500 - 20 K CB 32.600 - 20 K N 118.900 - 21 V HA 3.896 - 21 V HN 7.830 - 21 V C 177.990 - 21 V CA 66.000 - 21 V CB 31.700 - 21 V N 121.300 - 22 L HA 4.026 - 22 L HN 7.240 - 22 L C 176.690 - 22 L CA 55.400 - 22 L CB 41.500 - 22 L N 117.500 - 23 G HA2 4.076 - 23 G HN 7.690 - 23 G HA3 3.696 - 23 G C 175.090 - 23 G CA 45.900 - 23 G N 106.500 - 24 V HA 3.836 - 24 V HN 7.620 - 24 V C 176.690 - 24 V CA 63.300 - 24 V CB 31.700 - 24 V N 121.400 - 25 N HA 4.496 - 25 N HN 8.680 - 25 N C 175.890 - 25 N CA 54.200 - 25 N CB 39.300 - 25 N N 127.900 - 26 V HA 3.576 - 26 V HN 8.470 - 26 V C 176.490 - 26 V CA 66.700 - 26 V CB 32.100 - 26 V N 120.300 - 27 M HA 4.256 - 27 M HN 7.950 - 27 M CA 58.500 - 27 M CB 32.000 - 27 M N 119.700 - 28 L HA 4.196 - 28 L HN 7.820 - 28 L N 118.600 - 29 R HA 4.436 - 31 I HA 3.836 - 31 I HN 7.160 - 31 I CA 64.300 - 31 I CB 39.200 - 31 I N 119.200 - 33 V HA 3.736 - 33 V HN 8.660 - 33 V CA 66.600 - 33 V N 116.700 - 34 A HA 4.196 - 35 A HA 4.326 - 36 A C 177.890 - 36 A CA 52.200 - 36 A CB 19.100 - 37 S HA 4.816 - 37 S HN 7.430 - 37 S CA 60.400 - 37 S N 113.900 - 40 A HA 5.076 - 40 A HN 8.710 - 40 A C 177.490 - 40 A CA 51.900 - 40 A CB 20.900 - 40 A N 123.900 - 41 V HA 5.246 - 41 V HN 7.930 - 41 V C 174.590 - 41 V CA 61.200 - 41 V CB 35.300 - 41 V N 125.200 - 42 E HA 5.476 - 42 E HN 9.300 - 42 E C 175.190 - 42 E CA 54.600 - 42 E CB 33.400 - 42 E N 130.000 - 43 I HA 5.456 - 43 I HN 9.300 - 43 I C 176.990 - 43 I CA 60.000 - 43 I CB 40.800 - 43 I N 123.100 - 44 K HA 4.716 - 44 K HN 9.560 - 44 K C 173.890 - 44 K CA 56.400 - 44 K CB 35.300 - 44 K N 128.900 - 45 Q HA 4.566 - 45 Q HN 8.580 - 45 Q C 175.290 - 45 Q CA 53.900 - 45 Q CB 30.600 - 45 Q N 128.000 - 46 E HA 4.486 - 46 E HN 8.530 - 46 E C 176.590 - 46 E CA 55.100 - 46 E CB 31.000 - 46 E N 128.900 - 47 G HA2 4.056 - 47 G HN 9.100 - 47 G HA3 3.696 - 47 G C 173.690 - 47 G CA 48.000 - 47 G N 117.900 - 48 D HA 5.296 - 48 D HN 8.540 - 48 D C 175.590 - 48 D CA 54.500 - 48 D CB 42.100 - 48 D N 126.600 - 49 T HA 4.816 - 49 T HN 8.080 - 49 T C 173.190 - 49 T CA 63.000 - 49 T CB 69.600 - 49 T N 116.700 - 50 F HA 4.676 - 50 F HN 9.080 - 50 F C 176.190 - 50 F CA 57.600 - 50 F CB 44.600 - 50 F N 124.200 - 51 Y HA 5.356 - 51 Y HN 8.350 - 51 Y C 175.890 - 51 Y CA 56.300 - 51 Y CB 41.000 - 51 Y N 122.500 - 52 I HA 4.716 - 52 I HN 8.410 - 52 I C 174.690 - 52 I CA 61.000 - 52 I CB 40.400 - 52 I N 123.300 - 53 K HA 5.196 - 53 K HN 9.300 - 53 K C 175.090 - 53 K CA 54.500 - 53 K CB 34.900 - 53 K N 133.100 - 54 T HA 4.996 - 54 T HN 8.850 - 54 T CA 62.100 - 54 T CB 70.000 - 54 T N 124.400 - 55 S HA 5.416 - 55 S HN 9.430 - 55 S CA 58.000 - 55 S CB 65.000 - 55 S N 122.700 - 56 T HA 4.966 - 56 T HN 8.710 - 56 T N 124.000 - 57 T HA 4.116 - 57 T C 176.590 - 57 T CA 64.900 - 57 T CB 66.700 - 58 V HA 4.276 - 58 V CA 62.200 - 60 T HA 5.316 - 60 T HN 8.580 - 60 T CA 60.300 - 60 T CB 71.700 - 60 T N 123.500 - 61 T HA 4.726 - 61 T CA 60.100 - 61 T CB 71.700 - 62 E HA 5.096 - 62 E HN 8.730 - 62 E N 122.900 - 63 I HA 4.996 - 63 I C 173.590 - 63 I CA 59.500 - 63 I CB 42.200 - 64 N HA 5.676 - 64 N HN 8.100 - 64 N C 172.790 - 64 N CA 52.300 - 64 N CB 42.800 - 64 N N 120.400 - 65 F HA 4.766 - 65 F HN 8.340 - 65 F C 172.190 - 65 F CA 55.900 - 65 F CB 39.800 - 65 F N 117.200 - 66 K HA 4.766 - 66 K HN 9.320 - 66 K C 178.290 - 66 K CA 53.900 - 66 K CB 35.400 - 66 K N 120.800 - 67 V HA 3.346 - 67 V HN 9.010 - 67 V C 177.190 - 67 V CA 67.100 - 67 V CB 31.900 - 67 V N 127.500 - 68 G HA2 4.496 - 68 G HN 8.910 - 68 G HA3 3.726 - 68 G C 173.790 - 68 G CA 45.700 - 68 G N 114.900 - 69 E HA 4.886 - 69 E HN 7.940 - 69 E C 174.590 - 69 E CA 54.900 - 69 E CB 35.300 - 69 E N 120.200 - 70 E HA 4.996 - 70 E HN 9.210 - 70 E C 175.690 - 70 E CA 57.600 - 70 E CB 31.400 - 70 E N 130.300 - 71 F HA 5.226 - 71 F HN 9.060 - 71 F C 172.590 - 71 F CA 55.800 - 71 F CB 41.400 - 71 F N 121.400 - 72 E HA 5.166 - 72 E HN 8.670 - 72 E C 176.190 - 72 E CA 55.300 - 72 E CB 31.900 - 72 E N 119.600 - 73 E HA 4.846 - 73 E HN 8.440 - 73 E C 174.690 - 73 E CA 55.300 - 73 E CB 29.700 - 73 E N 122.400 - 74 Q HA 5.416 - 74 Q HN 7.590 - 74 Q C 177.390 - 74 Q CA 54.200 - 74 Q CB 33.100 - 74 Q N 117.900 - 75 T HA 4.666 - 75 T HN 9.180 - 75 T C 178.490 - 75 T CA 62.400 - 75 T CB 71.200 - 75 T N 111.800 - 76 V HA 3.936 - 76 V HN 9.180 - 76 V CA 65.600 - 76 V CB 32.100 - 76 V N 122.400 - 78 G HA2 4.216 - 78 G HN 7.930 - 78 G HA3 3.666 - 78 G CA 45.900 - 78 G N 107.200 - 79 R C 174.490 - 79 R HN 7.860 - 79 R CA 54.000 - 79 R CB 29.800 - 79 R N 121.000 - 80 P HA 4.776 - 80 P C 176.690 - 80 P CA 63.800 - 80 P CB 33.000 - 81 C HA 5.166 - 81 C HN 8.870 - 81 C C 171.590 - 81 C CA 55.900 - 81 C CB 31.600 - 81 C N 118.800 - 82 K HA 4.846 - 82 K HN 8.870 - 82 K C 176.090 - 82 K CA 54.500 - 82 K CB 34.300 - 82 K N 120.000 - 83 S HA 4.976 - 83 S HN 9.060 - 83 S C 171.790 - 83 S CA 58.700 - 83 S CB 68.000 - 83 S N 124.900 - 84 L HA 4.346 - 84 L HN 7.360 - 84 L C 176.790 - 84 L CA 54.900 - 84 L CB 45.200 - 84 L N 120.700 - 85 V HA 4.466 - 85 V HN 9.200 - 85 V C 174.590 - 85 V CA 60.600 - 85 V CB 32.600 - 85 V N 130.100 - 86 K HA 4.596 - 86 K HN 8.470 - 86 K C 176.390 - 86 K CA 54.200 - 86 K CB 36.900 - 86 K N 123.800 - 87 W HA 5.226 - 87 W HN 8.650 - 87 W C 177.990 - 87 W CA 57.000 - 87 W CB 29.500 - 87 W N 120.200 - 88 E HA 4.466 - 88 E HN 9.210 - 88 E C 176.390 - 88 E CA 58.000 - 88 E CB 32.300 - 88 E N 127.700 - 89 S HA 4.666 - 89 S HN 8.590 - 89 S C 174.290 - 89 S CA 57.000 - 89 S CB 65.000 - 89 S N 112.500 - 90 E HA 3.776 - 90 E HN 8.710 - 90 E C 176.190 - 90 E CA 59.100 - 90 E CB 29.500 - 90 E N 116.700 - 91 N HA 5.076 - 91 N HN 8.050 - 91 N C 174.390 - 91 N CA 52.900 - 91 N CB 40.400 - 91 N N 111.200 - 92 K HA 5.576 - 92 K HN 7.840 - 92 K C 174.090 - 92 K CA 56.700 - 92 K CB 37.200 - 92 K N 120.100 - 93 M HA 5.296 - 93 M HN 9.350 - 93 M C 174.090 - 93 M CA 53.400 - 93 M CB 35.100 - 93 M N 127.000 - 94 V HA 4.416 - 94 V HN 8.860 - 94 V C 173.090 - 94 V CA 60.300 - 94 V CB 34.900 - 94 V N 119.300 - 95 C HA 4.596 - 95 C HN 8.850 - 95 C C 174.490 - 95 C CA 55.600 - 95 C CB 27.900 - 95 C N 127.300 - 96 E HA 4.426 - 96 E HN 7.700 - 96 E C 175.690 - 96 E CA 55.200 - 96 E CB 31.600 - 96 E N 127.700 - 97 Q HA 5.026 - 97 Q HN 7.430 - 97 Q C 176.190 - 97 Q CA 54.700 - 97 Q CB 30.800 - 97 Q N 121.000 - 98 K HA 4.716 - 98 K HN 8.940 - 98 K C 175.990 - 98 K CA 54.700 - 98 K CB 35.000 - 98 K N 123.100 - 105 P HA 4.596 - 105 P C 175.890 - 105 P CA 62.700 - 105 P CB 32.700 - 106 K HA 4.496 - 106 K HN 8.580 - 106 K C 178.190 - 106 K CA 56.600 - 106 K CB 32.600 - 106 K N 123.500 - 107 T HA 5.476 - 107 T HN 8.790 - 107 T C 173.890 - 107 T CA 60.100 - 107 T CB 72.500 - 107 T N 118.700 - 108 S HA 4.746 - 108 S HN 7.800 - 108 S C 174.290 - 108 S CA 57.300 - 108 S CB 66.800 - 108 S N 112.300 - 109 W HA 5.876 - 109 W HN 8.210 - 109 W C 174.890 - 109 W CA 56.100 - 109 W CB 33.100 - 109 W N 116.300 - 110 T HA 5.356 - 110 T HN 9.560 - 110 T C 174.790 - 110 T CA 61.000 - 110 T CB 72.200 - 110 T N 111.200 - 111 R HA 5.686 - 111 R HN 8.790 - 111 R C 173.990 - 111 R CA 56.100 - 111 R CB 33.100 - 111 R N 120.100 - 112 E HA 5.896 - 112 E HN 8.870 - 112 E C 173.590 - 112 E CA 53.900 - 112 E CB 34.900 - 112 E N 123.300 - 113 L HA 5.396 - 113 L HN 8.250 - 113 L C 178.190 - 113 L CA 52.800 - 113 L CB 43.900 - 113 L N 126.400 - 114 T HA 4.876 - 114 T HN 9.350 - 114 T N 116.900 - 115 N HA 4.556 - 115 N C 176.190 - 115 N CA 55.500 - 115 N CB 38.100 - 116 D HA 4.856 - 116 D HN 7.750 - 116 D C 176.590 - 116 D CA 54.300 - 116 D CB 41.200 - 116 D N 115.700 - 117 G HA2 4.286 - 117 G HN 7.960 - 117 G HA3 3.806 - 117 G C 174.790 - 117 G CA 46.100 - 117 G N 107.600 - 118 E HA 5.096 - 118 E HN 7.430 - 118 E C 175.090 - 118 E N 117.500 - 119 L HA 5.196 - 119 L HN 8.730 - 119 L C 175.690 - 119 L CA 53.400 - 119 L CB 43.300 - 119 L N 124.600 - 120 I HA 4.946 - 120 I HN 9.470 - 120 I CA 60.800 - 120 I CB 39.400 - 120 I N 125.200 - 121 L HA 5.676 - 121 L HN 9.880 - 121 L C 175.890 - 121 L CA 53.300 - 121 L CB 45.300 - 121 L N 135.500 - 122 T HA 5.876 - 122 T HN 9.130 - 122 T C 174.490 - 122 T CA 60.400 - 122 T CB 71.000 - 122 T N 120.100 - 123 M HA 5.256 - 123 M HN 9.290 - 123 M C 174.590 - 123 M CA 55.100 - 123 M CB 38.300 - 123 M N 121.700 - 124 T HA 5.576 - 124 T HN 8.260 - 124 T C 175.190 - 124 T CA 60.700 - 124 T CB 71.200 - 124 T N 115.200 - 125 A HA 4.956 - 125 A HN 8.390 - 125 A C 175.790 - 125 A CA 51.600 - 125 A CB 21.300 - 125 A N 125.300 - 126 D HA 4.256 - 126 D HN 9.280 - 126 D C 175.790 - 126 D CA 57.300 - 126 D CB 39.600 - 126 D N 122.400 - 128 V HA 4.066 - 128 V HN 8.410 - 128 V C 174.290 - 128 V CA 63.600 - 128 V CB 32.900 - 128 V N 123.400 - 129 V HA 4.616 - 129 V HN 8.380 - 129 V C 175.990 - 129 V CA 61.400 - 129 V CB 34.400 - 129 V N 125.700 - 130 C HA 5.276 - 130 C HN 9.560 - 130 C CA 56.400 - 130 C CB 35.400 - 130 C N 129.400 - 131 T HA 5.246 - 131 T HN 8.110 - 131 T N 124.600 - 132 R HA 5.126 - 132 R HN 9.770 - 132 R N 128.300 - 133 V HA 5.016 - 133 V HN 8.620 - 133 V C 174.290 - 133 V CA 62.200 - 133 V N 122.800 - 134 Y HA 5.706 - 134 Y HN 9.790 - 134 Y C 175.590 - 134 Y CA 56.500 - 134 Y CB 43.600 - 134 Y N 127.200 - 135 V HA 5.446 - 135 V HN 9.550 - 135 V C 175.890 - 135 V CA 59.700 - 135 V CB 36.200 - 135 V N 112.100 - 136 R HA 4.006 - 136 R HN 8.550 - 136 R C 177.590 - 136 R CA 57.300 - 136 R CB 30.300 - 136 R N 123.200 - 137 E HA 3.976 - 137 E HN 8.080 - 137 E C 181.790 - 137 E CA 58.900 - 137 E CB 31.600 - 137 E N 125.600 - -S2 -3 0.733013422599 F -4 0.743065247861 S -5 0.763643797446 G -6 0.811596356216 N -7 0.859545205955 W -8 0.898040366028 K -9 0.899313659841 I -10 0.892084129806 I -12 0.901971602164 S -13 0.902833995974 E -14 0.898545969046 N -15 0.900909710586 F -16 0.910995136832 E -17 0.91098845455 E -18 0.908096806761 L -19 0.903788119721 L -20 0.898306148846 K -21 0.864592126898 V -22 0.813615971917 L -23 0.759102210495 G -24 0.7513717691 V -25 0.769736491567 N -26 0.810310836446 V -27 0.821184467182 M -28 0.822976054459 L -29 0.834717796009 R -31 0.880214877257 I -33 0.833131383802 V -34 0.765580697568 A -35 0.732100235932 A -36 0.721808816524 A -37 0.757189177674 S -40 0.858744527166 A -41 0.895597990304 V -42 0.907038809202 E -43 0.898726922127 I -44 0.861569131006 K -45 0.831779184055 Q -46 0.813386775267 E -47 0.823105190795 G -48 0.824836616499 D -49 0.827363301456 T -50 0.822147090089 F -51 0.844376876417 Y -52 0.864955922511 I -53 0.891251163602 K -54 0.893074312216 T -55 0.897612426221 S -56 0.892545189916 T -57 0.889059342087 T -58 0.88486913081 V -60 0.895833796164 T -61 0.898579010386 T -62 0.90052482985 E -63 0.900241280156 I -64 0.900006208375 N -65 0.900123951816 F -66 0.894127676703 K -67 0.884072205511 V -68 0.860978974969 G -69 0.861804342138 E -70 0.867532627298 E -71 0.876363155687 F -72 0.870368986629 E -73 0.867154889787 E -74 0.878895785209 Q -75 0.879427331827 T -76 0.864398187071 V -78 0.710137478162 G -79 0.701527682407 R -80 0.736791414557 P -81 0.843013918211 C -82 0.859064896767 K -83 0.863887536346 S -84 0.845315455487 L -85 0.851003503519 V -86 0.837958068698 K -87 0.8317429103 W -88 0.824736508344 E -89 0.829088429326 S -90 0.850629043845 E -91 0.871060951053 N -92 0.896527269707 K -93 0.896106407189 M -94 0.865571983369 V -95 0.825627125683 C -96 0.801033048904 E -97 0.805934192867 Q -98 0.815147398657 K -105 0.710740400109 P -106 0.754424109245 K -107 0.844221990132 T -108 0.873466834735 S -109 0.904085211026 W -110 0.912858264671 T -111 0.924415570784 R -112 0.922369354123 E -113 0.904371427181 L -114 0.874130035352 T -115 0.827607179498 N -116 0.801470510356 D -117 0.800753274224 G -118 0.836939417959 E -119 0.879352064359 L -120 0.911342125954 I -121 0.924497017721 L -122 0.920500910434 T -123 0.904188531772 M -124 0.891312614504 T -125 0.882838687572 A -126 0.876340333809 D -128 0.83604308836 V -129 0.842889154307 V -130 0.876156842164 C -131 0.898652503089 T -132 0.906187151429 R -133 0.910445696167 V -134 0.912043228321 Y -135 0.915089628526 V -136 0.902307820843 R -137 0.899197756303 E - -pH -5.00 diff --git a/train_model/shifts/crd_galectin_3.tab b/train_model/shifts/crd_galectin_3.tab deleted file mode 100644 index 7d323ce..0000000 --- a/train_model/shifts/crd_galectin_3.tab +++ /dev/null @@ -1,791 +0,0 @@ - -DATA SEQUENCE GAPAGPLIVP YNLPLPGGVV PRMLITILGT VKPNANRIAL DFQRGNDVAF -DATA SEQUENCE HFNPRFNENN RRVIVCNTKL DNNWGREERQ SVFPFESGKP FKIQVLVEPD -DATA SEQUENCE HFKVAVNDAH LLQYNHRVKK LNEISKLGIS GDIDLTSASY TMI - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %-4s %8.2f - - 2 A HA 4.27 - 2 A H 8.01 - 2 A CA 56.32 - 2 A CB 18.00 - 2 A N 119.73 - 3 P HA 4.53 - 3 P CA 62.98 - 3 P CB 31.59 - 4 A HA 4.45 - 4 A H 8.43 - 4 A CA 52.04 - 4 A CB 19.70 - 4 A N 125.14 - 5 G HA2 4.22 - 5 G H 8.17 - 5 G HA3 4.08 - 5 G CA 44.43 - 5 G N 109.04 - 6 P HA 4.53 - 6 P CA 62.50 - 6 P CB 32.06 - 9 V HA 4.52 - 9 V H 7.92 - 9 V CA 58.70 - 9 V CB 33.96 - 9 V N 121.98 - 10 P HA 5.04 - 10 P CA 62.98 - 10 P CB 34.44 - 11 Y HA 4.88 - 11 Y H 9.23 - 11 Y CA 57.27 - 11 Y CB 42.52 - 11 Y N 126.73 - 12 N HA 5.32 - 12 N H 7.89 - 12 N CA 51.56 - 12 N CB 41.10 - 12 N N 126.82 - 13 L HA 4.97 - 13 L H 9.39 - 13 L CA 51.09 - 13 L CB 44.43 - 13 L N 128.60 - 14 P HA 4.47 - 14 P CA 62.98 - 14 P CB 32.54 - 15 L HA 4.83 - 15 L H 7.86 - 15 L CA 50.61 - 15 L CB 40.62 - 15 L N 123.01 - 16 P HA 4.38 - 16 P CA 64.40 - 16 P CB 31.11 - 17 G HA2 3.98 - 17 G H 8.84 - 17 G HA3 4.01 - 17 G CA 44.90 - 17 G N 113.52 - 18 G HA2 4.18 - 18 G H 8.27 - 18 G HA3 4.10 - 18 G CA 43.95 - 18 G N 109.42 - 19 V HA 4.39 - 19 V H 7.20 - 19 V CA 61.07 - 19 V CB 32.54 - 19 V N 114.11 - 20 V HA 4.71 - 20 V H 6.58 - 20 V CA 56.79 - 20 V CB 34.91 - 21 P HA 4.01 - 21 P CA 62.98 - 21 P CB 31.11 - 22 R HA 4.60 - 22 R H 8.81 - 22 R CA 59.17 - 22 R CB 26.83 - 22 R N 113.19 - 23 M HA 5.01 - 23 M H 7.94 - 23 M CA 56.79 - 23 M CB 36.34 - 23 M N 119.76 - 24 L HA 5.55 - 24 L H 9.23 - 24 L CA 52.99 - 24 L CB 45.38 - 24 L N 129.06 - 25 I HA 5.03 - 25 I H 9.94 - 25 I CA 60.60 - 25 I CB 40.62 - 25 I N 132.76 - 26 T HA 5.28 - 26 T H 9.14 - 26 T CA 62.50 - 26 T CB 69.63 - 26 T N 124.23 - 27 I HA 4.94 - 27 I H 9.69 - 27 I CA 59.65 - 27 I CB 41.10 - 27 I N 130.42 - 28 L HA 5.10 - 28 L H 8.94 - 28 L CA 52.51 - 28 L CB 44.43 - 28 L N 127.62 - 29 G HA2 4.23 - 29 G H 7.00 - 29 G HA3 4.02 - 29 G CA 45.97 - 29 G N 109.04 - 30 T HA 4.81 - 30 T H 8.93 - 30 T CA 61.55 - 30 T CB 71.06 - 30 T N 116.19 - 31 V HA 4.13 - 31 V H 8.40 - 31 V CA 63.45 - 31 V CB 31.59 - 31 V N 128.62 - 32 K HA 4.42 - 32 K H 8.33 - 32 K CA 55.84 - 32 K CB 31.59 - 32 K N 129.34 - 33 P HA 4.18 - 33 P CA 63.45 - 33 P CB 31.59 - 35 A HA 3.65 - 35 A H 6.93 - 35 A CA 52.99 - 35 A CB 20.17 - 35 A N 120.07 - 36 N HA 4.96 - 36 N H 9.64 - 36 N CA 54.89 - 36 N CB 41.57 - 36 N N 117.12 - 37 R HA 5.57 - 37 R H 8.60 - 37 R CA 54.89 - 37 R CB 33.49 - 37 R N 118.22 - 38 I HA 4.24 - 38 I H 8.22 - 38 I CA 60.60 - 38 I CB 42.52 - 38 I N 120.45 - 39 A HA 5.24 - 39 A H 8.76 - 39 A CA 52.04 - 39 A CB 21.12 - 39 A N 127.65 - 40 L HA 5.12 - 40 L H 8.55 - 40 L CA 52.99 - 40 L CB 43.95 - 40 L N 122.48 - 41 D HA 5.52 - 41 D H 9.09 - 41 D CA 53.50 - 41 D CB 43.50 - 41 D N 121.72 - 42 F HA 4.86 - 42 F H 9.36 - 42 F CA 58.22 - 42 F CB 38.24 - 42 F N 125.97 - 43 Q HA 4.76 - 43 Q H 9.19 - 43 Q CA 56.79 - 43 Q CB 31.59 - 43 Q N 127.80 - 44 R HA 4.44 - 44 R H 8.23 - 44 R CA 53.94 - 44 R CB 31.59 - 44 R N 126.04 - 45 G HA2 4.08 - 45 G H 8.16 - 45 G HA3 3.70 - 45 G CA 47.50 - 45 G N 108.22 - 46 N HA 4.73 - 46 N CA 53.46 - 46 N CB 38.72 - 47 D HA 4.73 - 47 D H 8.51 - 47 D CA 53.46 - 47 D CB 42.05 - 47 D N 120.56 - 48 V HA 4.48 - 48 V H 9.26 - 48 V CA 61.55 - 48 V CB 32.54 - 48 V N 121.70 - 49 A HA 4.26 - 49 A H 8.93 - 49 A CA 54.89 - 49 A CB 19.72 - 49 A N 128.19 - 50 F HA 5.16 - 50 F H 7.70 - 50 F CA 55.84 - 50 F CB 40.15 - 50 F N 119.11 - 51 H HA 5.50 - 51 H H 9.41 - 51 H CA 53.94 - 51 H CB 31.59 - 51 H N 134.13 - 52 F HA 4.70 - 52 F H 8.45 - 52 F CA 55.37 - 52 F CB 40.62 - 52 F N 127.55 - 53 N HA 5.30 - 53 N H 8.40 - 53 N CA 49.66 - 53 N CB 41.10 - 53 N N 123.88 - 54 P HA 4.32 - 54 P CA 63.45 - 54 P CB 31.11 - 55 R HA 4.80 - 55 R H 9.36 - 55 R CA 55.37 - 55 R CB 31.11 - 55 R N 126.82 - 56 F HA 3.75 - 56 F H 8.17 - 56 F CA 59.65 - 56 F CB 39.20 - 56 F N 119.42 - 57 N HA 4.52 - 57 N H 8.71 - 57 N CA 52.51 - 57 N CB 38.24 - 57 N N 118.11 - 58 E HA 4.60 - 58 E H 8.98 - 58 E CA 54.41 - 58 E CB 29.94 - 58 E N 126.21 - 59 N HA 4.35 - 59 N CA 54.41 - 59 N CB 37.29 - 60 N HA 4.38 - 60 N H 8.09 - 60 N CA 54.80 - 60 N CB 37.00 - 60 N N 108.82 - 61 R HA 4.60 - 61 R H 7.47 - 61 R CA 53.94 - 61 R CB 33.01 - 61 R N 117.97 - 62 R HA 4.50 - 62 R H 7.90 - 62 R CA 53.94 - 62 R CB 28.26 - 62 R N 119.68 - 63 V HA 4.66 - 63 V H 8.57 - 63 V CA 60.12 - 63 V CB 35.39 - 63 V N 122.34 - 64 I HA 4.29 - 64 I H 8.79 - 64 I CA 60.60 - 64 I CB 38.72 - 64 I N 125.16 - 65 V HA 4.35 - 65 V H 7.42 - 65 V CA 62.02 - 65 V CB 33.49 - 65 V N 128.65 - 66 C HA 6.15 - 66 C H 8.85 - 66 C CA 55.37 - 66 C CB 32.06 - 66 C N 124.23 - 67 N HA 5.65 - 67 N H 9.02 - 67 N CA 52.04 - 67 N CB 42.52 - 67 N N 119.74 - 68 T HA 4.82 - 68 T H 10.06 - 68 T CA 62.02 - 68 T N 118.95 - 69 K HA 4.38 - 69 K H 9.14 - 69 K CA 54.41 - 69 K CB 33.01 - 69 K N 131.03 - 70 L HA 4.68 - 70 L H 7.96 - 70 L CA 52.51 - 70 L CB 44.43 - 70 L N 126.85 - 71 D HA 4.22 - 71 D H 9.05 - 71 D CA 55.37 - 71 D CB 39.20 - 71 D N 126.62 - 73 N HA 5.09 - 73 N H 7.83 - 73 N CA 52.04 - 73 N CB 41.10 - 73 N N 118.28 - 74 W HA 4.87 - 74 W H 8.92 - 74 W CA 57.27 - 74 W CB 29.68 - 74 W N 127.56 - 75 G HA2 4.64 - 75 G H 8.25 - 75 G HA3 3.96 - 75 G CA 44.43 - 75 G N 111.07 - 76 R HA 4.46 - 76 R H 8.66 - 76 R CA 55.84 - 76 R CB 30.16 - 76 R N 124.94 - 77 E HA 4.41 - 77 E H 8.83 - 77 E CA 57.27 - 77 E CB 30.63 - 77 E N 126.11 - 78 E HA 4.83 - 78 E H 9.20 - 78 E CA 55.37 - 78 E CB 30.63 - 78 E N 123.15 - 79 R HA 4.58 - 79 R H 8.93 - 79 R CA 55.00 - 79 R CB 33.49 - 79 R N 125.09 - 82 V HA 3.86 - 82 V H 7.86 - 82 V CA 64.40 - 82 V CB 31.11 - 82 V N 125.87 - 83 F HA 4.89 - 83 F H 8.37 - 83 F CA 55.84 - 83 F CB 41.10 - 83 F N 126.11 - 84 P HA 4.64 - 84 P CA 62.50 - 84 P CB 31.11 - 85 F HA 4.46 - 85 F H 5.87 - 85 F CA 57.27 - 85 F CB 41.57 - 85 F N 114.42 - 86 E HA 4.93 - 86 E H 9.20 - 86 E CA 54.89 - 86 E CB 33.49 - 86 E N 120.67 - 87 S HA 3.95 - 87 S H 9.10 - 87 S CA 60.60 - 87 S CB 62.98 - 87 S N 121.07 - 88 G HA2 4.26 - 88 G H 7.19 - 88 G HA3 3.77 - 88 G CA 45.38 - 88 G N 113.11 - 89 K HA 5.15 - 89 K H 7.80 - 89 K CA 52.99 - 89 K CB 33.01 - 89 K N 118.72 - 90 P HA 5.26 - 90 P CA 62.50 - 90 P CB 33.01 - 91 F HA 5.56 - 91 F H 8.79 - 91 F CA 55.84 - 91 F CB 43.00 - 91 F N 116.87 - 92 K HA 5.25 - 92 K H 8.16 - 92 K CA 54.89 - 92 K CB 36.34 - 92 K N 122.25 - 93 I HA 4.96 - 93 I H 9.88 - 93 I CA 60.12 - 93 I CB 41.57 - 93 I N 127.94 - 94 Q HA 5.82 - 94 Q H 9.36 - 94 Q CA 53.94 - 94 Q CB 33.01 - 94 Q N 125.85 - 95 V HA 5.09 - 95 V H 9.63 - 95 V CA 60.60 - 95 V CB 33.49 - 95 V N 124.76 - 96 L HA 5.47 - 96 L H 9.51 - 96 L CA 52.99 - 96 L CB 44.90 - 96 L N 131.13 - 97 V HA 3.97 - 97 V H 9.08 - 97 V CA 62.98 - 97 V CB 30.68 - 97 V N 128.09 - 98 E HA 5.10 - 98 E H 8.41 - 98 E CA 53.94 - 98 E CB 28.73 - 98 E N 128.84 - 99 P HA 4.72 - 99 P CA 65.83 - 99 P CB 31.59 - 100 D HA 5.00 - 100 D H 8.03 - 100 D CA 53.46 - 100 D CB 41.57 - 100 D N 107.72 - 101 H HA 4.08 - 101 H H 6.56 - 101 H CA 54.41 - 101 H CB 31.59 - 101 H N 116.62 - 102 F HA 5.02 - 102 F H 8.63 - 102 F CA 57.27 - 102 F CB 41.10 - 102 F N 115.39 - 103 K HA 5.03 - 103 K H 9.77 - 103 K CA 56.32 - 103 K CB 35.87 - 103 K N 124.28 - 104 V HA 5.05 - 104 V H 9.15 - 104 V CA 61.07 - 104 V CB 33.96 - 104 V N 124.29 - 105 A HA 5.06 - 105 A H 9.32 - 105 A CA 50.61 - 105 A CB 22.07 - 105 A N 131.13 - 106 V HA 5.16 - 106 V H 8.55 - 106 V CA 60.12 - 106 V CB 33.96 - 106 V N 121.71 - 107 N HA 4.38 - 107 N H 9.93 - 107 N CA 54.41 - 107 N CB 35.87 - 107 N N 127.95 - 108 D HA 4.14 - 108 D H 8.99 - 108 D CA 56.32 - 108 D CB 38.72 - 108 D N 108.49 - 109 A HA 4.82 - 109 A H 7.74 - 109 A CA 50.61 - 109 A CB 21.12 - 109 A N 122.28 - 110 H HA 3.12 - 110 H CA 59.65 - 110 H CB 30.63 - 111 L HA 4.62 - 111 L H 8.93 - 111 L CA 55.37 - 111 L CB 44.90 - 111 L N 128.59 - 112 L HA 4.73 - 112 L H 7.60 - 112 L CA 54.41 - 112 L CB 43.00 - 112 L N 110.74 - 113 Q HA 5.45 - 113 Q H 8.78 - 113 Q CA 53.46 - 113 Q CB 32.54 - 113 Q N 119.74 - 114 Y HA 4.80 - 114 Y H 8.99 - 114 Y CA 56.79 - 114 Y CB 41.57 - 114 Y N 126.27 - 115 N HA 4.56 - 115 N H 9.31 - 115 N CA 52.99 - 115 N CB 37.29 - 115 N N 130.34 - 116 H HA 4.63 - 116 H H 7.18 - 116 H CA 57.27 - 116 H CB 30.63 - 116 H N 117.82 - 117 R HA 4.56 - 117 R H 9.48 - 117 R CA 57.00 - 117 R CB 31.00 - 117 R N 125.84 - 118 V HA 4.14 - 118 V H 8.38 - 118 V CA 61.55 - 118 V CB 32.54 - 118 V N 120.99 - 119 K HA 4.08 - 119 K CA 56.32 - 119 K CB 32.06 - 120 K HA 4.53 - 120 K H 7.12 - 120 K CA 53.94 - 120 K CB 29.68 - 120 K N 121.52 - 121 L HA 3.60 - 121 L H 7.69 - 121 L CA 57.74 - 121 L CB 40.15 - 121 L N 123.36 - 122 N HA 4.65 - 122 N H 8.45 - 122 N CA 54.89 - 122 N CB 36.82 - 122 N N 113.42 - 123 E HA 4.30 - 123 E H 7.48 - 123 E CA 55.84 - 123 E CB 30.16 - 123 E N 116.98 - 124 I HA 4.50 - 124 I H 7.72 - 124 I CA 61.07 - 124 I CB 36.34 - 124 I N 122.71 - 125 S HA 4.99 - 125 S H 7.78 - 125 S CA 58.22 - 125 S CB 64.88 - 125 S N 116.92 - 126 K HA 4.89 - 126 K H 7.92 - 126 K CA 55.84 - 126 K CB 36.34 - 126 K N 121.35 - 127 L HA 4.93 - 127 L H 8.65 - 127 L CA 52.51 - 127 L CB 43.48 - 127 L N 125.26 - 128 G HA2 5.13 - 128 G H 9.35 - 128 G HA3 3.56 - 128 G CA 44.90 - 128 G N 115.05 - 129 I HA 4.85 - 129 I H 9.39 - 129 I CA 61.12 - 129 I CB 40.15 - 129 I N 127.88 - 130 S HA 4.85 - 130 S H 9.41 - 130 S CA 57.27 - 130 S CB 66.30 - 130 S N 120.92 - 131 G HA2 4.61 - 131 G H 8.84 - 131 G HA3 3.74 - 131 G CA 43.00 - 131 G N 106.23 - 132 D HA 4.80 - 132 D H 8.63 - 132 D CA 53.94 - 132 D CB 40.62 - 132 D N 122.37 - 133 I HA 5.17 - 133 I H 7.92 - 133 I CA 58.22 - 133 I CB 42.05 - 133 I N 112.39 - 134 D HA 5.00 - 134 D H 8.93 - 134 D CA 53.46 - 134 D CB 42.05 - 134 D N 121.49 - 135 L HA 4.56 - 135 L H 9.15 - 135 L CA 53.94 - 135 L CB 44.90 - 135 L N 126.37 - 136 T HA 4.40 - 136 T H 9.08 - 136 T CA 62.98 - 136 T CB 68.68 - 136 T N 120.48 - 137 S HA 4.55 - 137 S H 7.79 - 137 S CA 57.74 - 137 S CB 63.93 - 137 S N 112.97 - 138 A HA 5.29 - 138 A H 8.42 - 138 A CA 51.53 - 138 A CB 21.44 - 138 A N 126.88 - 139 S HA 4.89 - 139 S H 8.63 - 139 S CA 57.27 - 139 S CB 65.35 - 139 S N 115.85 - 140 Y HA 4.97 - 140 Y H 8.36 - 140 Y CA 55.37 - 140 Y CB 43.00 - 140 Y N 115.68 - 141 T HA 4.67 - 141 T H 8.92 - 141 T CA 59.17 - 141 T CB 70.59 - 141 T N 115.59 - 142 M HA 5.55 - 142 M H 8.17 - 142 M CA 52.99 - 142 M CB 32.06 - 142 M N 121.44 - -S2 -2 0.410097904126 A -3 0.456081916252 P -4 0.518074189566 A -5 0.610614949162 G -6 0.665084041332 P -9 0.824010267934 V -10 0.853094491587 P -11 0.877237244707 Y -12 0.883434670675 N -13 0.879106370312 L -14 0.826259257742 P -15 0.78194119683 L -16 0.711475391757 P -17 0.702892893761 G -18 0.735945788357 G -19 0.816485550245 V -20 0.883121871987 V -21 0.88803958382 P -22 0.899392988356 R -23 0.905060969705 M -24 0.923243142381 L -25 0.92393646965 I -26 0.921172021178 T -27 0.90400096919 I -28 0.871181626874 L -29 0.806809086844 G -30 0.76229789329 T -31 0.722233248852 V -32 0.721638955922 K -33 0.739915950961 P -35 0.835818293364 A -36 0.860833781727 N -37 0.881578031219 R -38 0.87355726467 I -39 0.883617574987 A -40 0.881547698492 L -41 0.876079040559 D -42 0.84722368917 F -43 0.827440321142 Q -44 0.786159737596 R -45 0.719380855118 G -46 0.669067583785 N -47 0.6755052681 D -48 0.740540082984 V -49 0.823021719705 A -50 0.874033501294 F -51 0.894316824617 H -52 0.863386588763 F -53 0.834257391683 N -54 0.814592406088 P -55 0.82650720733 R -56 0.834621902105 F -57 0.831863584769 N -58 0.840903165108 E -59 0.855324117249 N -60 0.873567600271 N -61 0.878496767175 R -62 0.86365877659 R -63 0.841629566446 V -64 0.840506042387 I -65 0.86483825566 V -66 0.903718567281 C -67 0.900382417571 N -68 0.883541600474 T -69 0.871662552901 K -70 0.878383307204 L -71 0.882709915166 D -73 0.829895617619 N -74 0.796557009027 W -75 0.780269400983 G -76 0.77114781626 R -77 0.775196126878 E -78 0.787965987077 E -79 0.808459765412 R -82 0.800340885533 V -83 0.78442044822 F -84 0.804644043905 P -85 0.82877511127 F -86 0.849553213704 E -87 0.845982578987 S -88 0.836946338189 G -89 0.857749616298 K -90 0.884073460999 P -91 0.91593346799 F -92 0.925442037754 K -93 0.931418907908 I -94 0.935825227526 Q -95 0.928487331224 V -96 0.910127355648 L -97 0.874952380365 V -98 0.85872697786 E -99 0.856878377412 P -100 0.865242753311 D -101 0.863462466771 H -102 0.864669217408 F -103 0.878115031414 K -104 0.900418716037 V -105 0.910769872467 A -106 0.91658003018 V -107 0.91107518922 N -108 0.920631389265 D -109 0.920243382334 A -110 0.923392623749 H -111 0.907722287833 L -112 0.9031135238 L -113 0.892181896461 Q -114 0.857540754404 Y -115 0.805374418504 N -116 0.740030671712 H -117 0.680236428158 R -118 0.677169633185 V -119 0.724437990928 K -120 0.81503396862 K -121 0.848728604029 L -122 0.811664580927 N -123 0.773798148583 E -124 0.770209445605 I -125 0.80829672614 S -126 0.855964161527 K -127 0.883363012786 L -128 0.888064552741 G -129 0.880417474068 I -130 0.859742160006 S -131 0.865698227465 G -132 0.868504804177 D -133 0.889023484619 I -134 0.853028591064 D -135 0.821950599365 L -136 0.801264379706 T -137 0.814811091827 S -138 0.849010935939 A -139 0.868995534156 S -140 0.875243176477 Y -141 0.864693811103 T -142 0.856094451694 M - -pH -5.00 diff --git a/train_model/shifts/cspA.tab b/train_model/shifts/cspA.tab deleted file mode 100644 index f38d420..0000000 --- a/train_model/shifts/cspA.tab +++ /dev/null @@ -1,390 +0,0 @@ - -DATA SEQUENCE MSGKMTGIVK WFNADKGFGF ITPDDGSKDV FVHFSAIQND GYKSLDEGQK -DATA SEQUENCE VSFTIESGAK GPAAGNVTSL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 4 K HA 4.280 - 4 K HN 8.210 - 4 K C 176.000 - 4 K CA 56.600 - 4 K CB 33.400 - 4 K N 120.100 - 5 M HA 4.570 - 5 M HN 8.630 - 5 M C 174.100 - 5 M CA 53.600 - 5 M CB 34.000 - 5 M N 122.700 - 6 T HA 5.500 - 6 T HN 7.690 - 6 T C 175.700 - 6 T CA 59.400 - 6 T CB 71.400 - 6 T N 107.500 - 7 G HA2 4.580 - 7 G HN 8.960 - 7 G HA3 3.960 - 7 G C 171.100 - 7 G CA 46.200 - 7 G N 108.700 - 8 I HA 5.130 - 8 I HN 8.200 - 8 I C 175.600 - 8 I CA 58.300 - 8 I CB 41.900 - 8 I N 118.100 - 9 V HA 3.610 - 9 V HN 8.830 - 9 V C 175.000 - 9 V CA 64.400 - 9 V CB 31.000 - 9 V N 126.300 - 10 K HA 4.210 - 10 K HN 9.110 - 10 K C 176.300 - 10 K CA 58.500 - 10 K CB 33.800 - 10 K N 135.900 - 11 W HA 4.660 - 11 W HN 7.450 - 11 W C 173.700 - 11 W CA 56.200 - 11 W CB 31.200 - 11 W N 111.200 - 12 F HA 4.270 - 12 F HN 9.250 - 12 F C 172.400 - 12 F CA 59.300 - 12 F CB 42.200 - 12 F N 121.500 - 13 N HA 4.820 - 13 N HN 8.130 - 13 N C 174.100 - 13 N CA 51.200 - 13 N CB 39.100 - 13 N N 126.600 - 14 A HA 4.090 - 14 A HN 9.070 - 14 A C 178.600 - 14 A CA 54.500 - 14 A CB 18.500 - 14 A N 128.600 - 15 D HA 4.350 - 15 D HN 7.980 - 15 D C 177.700 - 15 D CA 56.600 - 15 D CB 40.500 - 15 D N 117.000 - 16 K HA 4.210 - 16 K HN 7.450 - 16 K C 177.300 - 16 K CA 56.100 - 16 K CB 33.600 - 16 K N 115.800 - 17 G HA2 4.100 - 17 G HN 8.160 - 17 G HA3 3.790 - 17 G C 172.400 - 17 G CA 46.200 - 17 G N 107.500 - 18 F HA 5.110 - 18 F HN 6.660 - 18 F C 171.900 - 18 F CA 54.600 - 18 F CB 41.900 - 18 F N 112.300 - 19 G HA2 3.930 - 19 G HN 8.040 - 19 G HA3 3.930 - 19 G C 170.400 - 19 G CA 45.300 - 19 G N 105.300 - 20 F HA 5.290 - 20 F HN 7.960 - 20 F C 174.600 - 20 F CA 56.600 - 20 F CB 45.200 - 20 F N 114.900 - 21 I HA 4.240 - 21 I HN 9.430 - 21 I C 174.700 - 21 I CA 59.300 - 21 I CB 42.000 - 21 I N 121.700 - 22 T HA 5.170 - 22 T HN 9.370 - 22 T CA 59.300 - 22 T CB 70.300 - 22 T N 126.600 - 23 P HA 4.770 - 23 P C 177.500 - 23 P CA 63.000 - 23 P CB 33.600 - 24 D HA 4.660 - 24 D HN 9.210 - 24 D C 176.500 - 24 D CA 56.600 - 24 D CB 40.300 - 24 D N 123.100 - 25 D HA 4.550 - 25 D HN 7.980 - 25 D C 177.600 - 25 D CA 53.600 - 25 D CB 40.500 - 25 D N 117.000 - 26 G HA2 4.180 - 26 G HN 7.690 - 26 G HA3 3.900 - 26 G C 174.700 - 26 G CA 45.800 - 26 G N 107.500 - 27 S HA 4.370 - 27 S HN 8.000 - 27 S C 172.500 - 27 S CA 58.600 - 27 S CB 62.900 - 27 S N 116.000 - 28 K HA 4.090 - 28 K HN 7.720 - 28 K C 175.100 - 28 K CA 56.900 - 28 K CB 33.000 - 28 K N 117.100 - 29 D HA 4.900 - 29 D HN 7.930 - 29 D C 176.300 - 29 D CA 55.300 - 29 D CB 41.100 - 29 D N 118.000 - 30 V HA 4.340 - 30 V HN 9.300 - 30 V C 174.700 - 30 V CA 60.600 - 30 V N 120.400 - 31 F HA 3.710 - 31 F HN 8.550 - 31 F C 172.600 - 31 F CA 58.200 - 31 F CB 40.200 - 31 F N 129.700 - 32 V HA 4.480 - 32 V HN 7.770 - 32 V C 170.400 - 32 V CA 57.900 - 32 V CB 34.100 - 32 V N 124.300 - 33 H HA 4.780 - 33 H HN 8.720 - 33 H C 177.200 - 33 H CA 55.500 - 33 H CB 34.100 - 33 H N 127.100 - 34 F HA 4.140 - 34 F HN 8.320 - 34 F C 176.000 - 34 F CA 59.900 - 34 F CB 37.200 - 34 F N 123.100 - 35 S HA 3.870 - 35 S HN 7.590 - 35 S C 175.000 - 35 S CA 59.900 - 35 S CB 62.300 - 35 S N 117.000 - 36 A HA 4.460 - 36 A HN 8.060 - 36 A C 177.500 - 36 A CA 52.300 - 36 A CB 22.600 - 36 A N 124.100 - 37 I HA 3.890 - 37 I HN 7.500 - 37 I C 176.100 - 37 I CA 62.600 - 37 I CB 37.800 - 37 I N 119.200 - 45 L HA 4.440 - 45 L HN 5.850 - 45 L C 174.100 - 45 L CA 52.700 - 45 L CB 44.900 - 45 L N 119.100 - 46 D HA 4.890 - 46 D HN 8.210 - 46 D C 175.500 - 46 D CA 52.600 - 46 D CB 43.800 - 46 D N 120.100 - 47 E HA 3.580 - 47 E HN 8.660 - 47 E C 177.300 - 47 E CA 58.000 - 47 E CB 29.400 - 47 E N 120.900 - 48 G HA2 4.350 - 48 G HN 9.120 - 48 G HA3 3.580 - 48 G C 173.600 - 48 G CA 45.200 - 48 G N 113.600 - 49 Q HA 4.180 - 49 Q HN 7.770 - 49 Q C 175.600 - 49 Q CA 56.300 - 49 Q CB 30.300 - 49 Q N 120.600 - 50 K HA 5.050 - 50 K HN 8.790 - 50 K C 177.100 - 50 K CA 56.300 - 50 K CB 32.900 - 50 K N 126.600 - 51 V HA 5.350 - 51 V HN 8.630 - 51 V C 174.300 - 51 V CA 58.400 - 51 V CB 36.800 - 51 V N 115.500 - 52 S HA 5.700 - 52 S HN 9.140 - 52 S C 173.900 - 52 S CA 55.800 - 52 S CB 65.700 - 52 S N 114.700 - 53 F HA 5.280 - 53 F HN 8.700 - 53 F C 172.800 - 53 F CA 56.200 - 53 F CB 40.200 - 53 F N 117.300 - 54 T HA 4.710 - 54 T HN 8.990 - 54 T C 174.500 - 54 T CA 59.900 - 54 T CB 70.400 - 54 T N 110.400 - 55 I HA 4.690 - 55 I HN 8.660 - 55 I C 175.600 - 55 I CA 61.000 - 55 I CB 39.000 - 55 I N 120.900 - 56 E HA 4.670 - 56 E HN 9.180 - 56 E C 176.000 - 56 E CA 54.200 - 56 E CB 31.500 - 56 E N 127.900 - 62 P HA 4.890 - 62 P C 175.600 - 62 P CA 63.000 - 62 P CB 32.700 - 63 A HA 5.180 - 63 A HN 8.790 - 63 A C 175.200 - 63 A CA 50.700 - 63 A CB 22.000 - 63 A N 126.000 - 64 A HA 5.090 - 64 A HN 8.900 - 64 A C 177.400 - 64 A CA 50.900 - 64 A CB 20.100 - 64 A N 122.100 - 65 G HA2 4.670 - 65 G HN 9.290 - 65 G HA3 3.590 - 65 G C 172.900 - 65 G CA 43.500 - 65 G N 108.700 - 66 N HA 4.180 - 66 N HN 9.220 - 66 N C 174.100 - 66 N CA 54.300 - 66 N CB 38.000 - 66 N N 116.400 - 67 V HA 4.680 - 67 V HN 8.190 - 67 V C 176.000 - 67 V CA 63.300 - 67 V CB 31.000 - 67 V N 118.100 - 68 T HA 4.760 - 68 T HN 9.050 - 68 T C 173.900 - 68 T CA 59.600 - 68 T CB 71.700 - 68 T N 120.600 - 69 S HA 4.660 - 69 S HN 8.810 - 69 S C 173.800 - 69 S CA 59.300 - 69 S CB 63.200 - 69 S N 119.500 - 70 L HA 4.260 - 70 L HN 8.000 - 70 L CA 56.300 - 70 L CB 43.300 - 70 L N 131.100 - -S2 -4 0.757266776092 K -5 0.789777598943 M -6 0.85769118721 T -7 0.870727814959 G -8 0.871765728608 I -9 0.858750369025 V -10 0.856029657375 K -11 0.851618257753 W -12 0.846191028091 F -13 0.845894730541 N -14 0.83970810083 A -15 0.834940387411 D -16 0.838600628047 K -17 0.852545606088 G -18 0.881472340219 F -19 0.876540180514 G -20 0.876955399131 F -21 0.862796863996 I -22 0.869063398124 T -23 0.853601150302 P -24 0.827943134093 D -25 0.769095263879 D -26 0.727684950534 G -27 0.72917724663 S -28 0.770729545249 K -29 0.828023614342 D -30 0.868093817353 V -31 0.897371061569 F -32 0.907491141722 V -33 0.88133318155 H -34 0.836084996342 F -35 0.78655554594 S -36 0.730262098942 A -37 0.700274304024 I -45 0.885939699247 L -46 0.830449159222 D -47 0.786800463884 E -48 0.746942955698 G -49 0.778000809774 Q -50 0.829046108599 K -51 0.904317738437 V -52 0.915579886197 S -53 0.896170781986 F -54 0.854184243957 T -55 0.817237841388 I -56 0.793847453582 E -62 0.827528494456 P -63 0.864758891819 A -64 0.872242482051 A -65 0.859638347111 G -66 0.843816676286 N -67 0.816377897994 V -68 0.799226443324 T -69 0.754962512121 S -70 0.741317503008 L - -pH -5.00 diff --git a/train_model/shifts/cutinase.tab b/train_model/shifts/cutinase.tab deleted file mode 100644 index de79bdd..0000000 --- a/train_model/shifts/cutinase.tab +++ /dev/null @@ -1,1239 +0,0 @@ -REMARK # from Jeanine Pompers -REMARK # subtracted 0.33 ppm from all CA/CB shifts (predicted by xplor) -REMARK # added 0.944 ppm to C' shifts! -REMARK # PDB structure starts with R 17 !!! -REMARK # 1 A CA 50.67 -REMARK # 1 A HA 4.40 -REMARK # 1 A CB 17.57 -REMARK # 1 A C 172.0 -REMARK # 2 P CA 62.77 -REMARK # 2 P HA 4.62 -REMARK # 2 P CB 31.57 -REMARK # 2 P C 176.8 -REMARK # 3 T N 114.6 -REMARK # 3 T CA 61.37 -REMARK # 3 T HA 4.39 -REMARK # 3 T CB 69.47 -REMARK # 3 T C 174.3 -REMARK # 4 S N 117.9 -REMARK # 4 S CA 57.77 -REMARK # 4 S HA 4.51 -REMARK # 4 S CB 63.57 -REMARK # 4 S C 173.6 -REMARK # 5 N N 121.2 -REMARK # 5 N CA 50.97 -REMARK # 5 N HA 5.04 -REMARK # 5 N CB 38.47 -REMARK # 5 N C 173.4 -REMARK # 6 P CA 63.67 -REMARK # 6 P HA 4.41 -REMARK # 6 P CB 31.57 -REMARK # 6 P C 177.2 -REMARK # 7 A N 122.3 -REMARK # 7 A CA 52.97 -REMARK # 7 A HA 4.29 -REMARK # 7 A CB 18.27 -REMARK # 7 A C 178.5 -REMARK # 8 Q N 118.7 -REMARK # 8 Q CA 56.37 -REMARK # 8 Q HA 4.26 -REMARK # 8 Q CB 28.87 -REMARK # 8 Q C 176.8 -REMARK # 9 E N 121.1 -REMARK # 9 E CA 56.97 -REMARK # 9 E HA 4.26 -REMARK # 9 E CB 29.27 -REMARK # 9 E C 177.1 -REMARK # 10 L N 121.7 -REMARK # 10 L CA 55.97 -REMARK # 10 L HA 4.24 -REMARK # 10 L CB 41.67 -REMARK # 10 L C 178.2 -REMARK # 11 E N 120.3 -REMARK # 11 E CA 57.17 -REMARK # 11 E HA 4.19 -REMARK # 11 E CB 29.27 -REMARK # 11 E C 177.1 -REMARK # 12 A N 123.1 -REMARK # 12 A CA 53.07 -REMARK # 12 A HA 4.26 -REMARK # 12 A CB 18.27 -REMARK # 12 A C 178.7 -REMARK # 13 R N 118.5 -REMARK # 13 R CA 56.57 -REMARK # 13 R HA 4.26 -REMARK # 13 R CB 30.07 -REMARK # 13 R C 176.9 -REMARK # 14 Q N 119.7 -REMARK # 14 Q CA 55.97 -REMARK # 14 Q HA 4.31 -REMARK # 14 Q CB 28.47 -REMARK # 14 Q C 176.6 -REMARK # 15 L N 122.3 -REMARK # 15 L CA 55.47 -REMARK # 15 L HA 4.29 -REMARK # 15 L CB 41.77 -REMARK # 15 L C 178.0 -REMARK # 16 G N 107.9 -REMARK # 16 G CA 44.97 -REMARK # 16 G HA2 3.98 -REMARK # 16 G HA3 3.98 -REMARK # 16 G C 174.2 -REMARK # large B factors: -REMARK # 17 R N 119.6 -REMARK # 17 R CA 56.57 -REMARK # 17 R HA 4.42 -REMARK # 17 R CB 30.07 -REMARK # 17 R C 176.7 -REMARK # 27 N N 120.7 -REMARK # 27 N CA 51.57 -REMARK # 27 N HA 5.07 -REMARK # 27 N CB 40.57 -REMARK # 27 N C 175.7 -REMARK # 28 S N 119.3 -REMARK # 28 S CA 60.67 -REMARK # 28 S HA 4.79 -REMARK # 28 S CB 63.07 -REMARK # 28 S C 175.3 -REMARK # 29 A N 123.2 -REMARK # 29 A CA 52.97 -REMARK # 29 A HA 4.44 -REMARK # 29 A CB 18.17 -REMARK # 29 A C 178.2 -REMARK # 30 S N 113.7 -REMARK # 30 S CA 55.67 -REMARK # 30 S HA 4.79 -REMARK # 30 S CB 62.97 -REMARK # 30 S C 173.7 -REMARK # 64 G N 110.0 -REMARK # 64 G CA 44.17 -REMARK # 64 G HA2 4.51 -REMARK # 64 G HA3 3.94 -REMARK # 64 G C 174.5 -REMARK # 65 K N 121.0 -REMARK # 65 K CA 59.17 -REMARK # 65 K HA 4.07 -REMARK # 65 K CB 31.77 -REMARK # 65 K C 177.4 -REMARK # 66 D N 113.4 -REMARK # 66 D CA 54.07 -REMARK # 66 D HA 4.85 -REMARK # 66 D CB 40.07 -REMARK # 66 D C 176.6 -REMARK # 212 G N 108.0 -REMARK # 212 G CA 45.17 -REMARK # 212 G HA2 4.07 -REMARK # 212 G HA3 4.07 -REMARK # 212 G C 173.9 -REMARK # 213 S N 115.0 -REMARK # 213 S CA 57.67 -REMARK # 213 S HA 4.54 -REMARK # 213 S CB 63.77 -REMARK # 213 S C 173.3 -REMARK # 214 A N 130.9 -REMARK # 214 A CA 53.47 -REMARK # 214 A HA 4.19 -REMARK # 214 A CB 19.67 -REMARK # 214 A C 182.2 -REMARK # 43 T CA 63.87 -REMARK # 43 T HA 4.30 -REMARK # 43 T CB 69.17 -REMARK # 43 T C 174.544 - -DATA FIRST_RESID 1 -DATA SEQUENCE APTSNPAQEL EARQLGRTTR DDLINGNSAS cADVIFIYAR GSTETGNLGT -DATA SEQUENCE LGPSIASNLE SAFGKDGVWI QGVGGAYRAT LGDNALPRGT SSAAIREMLG -DATA SEQUENCE LFQQANTKcP DATLIAGGYS QGAALAAASI EDLDSAIRDK IAGTVLFGYT -DATA SEQUENCE KNLQNRGRIP NYPADRTKVF cNTGDLVcTG SLIVAAPHLA YGPDARGPAP -DATA SEQUENCE EFLIEKVRAV RGSA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 18 T N 108.146 - 18 T CA 62.135 - 18 T HA 4.170 - 18 T CB 69.510 - 18 T C 174.944 - 19 T N 121.146 - 19 T CA 62.635 - 19 T HA 4.830 - 19 T CB 70.410 - 19 T C 174.444 - 20 R N 127.046 - 20 R CA 53.235 - 20 R HA 4.630 - 20 R CB 32.111 - 20 R C 175.644 - 21 D N 130.246 - 21 D CA 53.235 - 21 D HA 5.770 - 21 D CB 42.111 - 21 D C 176.844 - 22 D N 117.446 - 22 D CA 57.135 - 22 D HA 3.790 - 22 D CB 39.410 - 22 D C 178.644 - 23 L N 113.946 - 23 L CA 56.735 - 23 L HA 4.140 - 23 L CB 41.910 - 23 L C 178.844 - 24 I N 120.846 - 24 I CA 64.835 - 24 I HA 3.820 - 24 I CB 38.111 - 24 I C 178.644 - 25 N N 114.246 - 25 N CA 53.035 - 25 N HA 4.670 - 25 N CB 38.511 - 25 N C 176.444 - 26 G N 110.846 - 26 G CA 45.235 - 26 G HA2 3.670 - 26 G HA3 2.730 - 26 G C 173.444 - 31 C N 119.546 - 31 C CA 61.035 - 31 C HA 3.660 - 31 C CB 43.511 - 31 C C 176.044 - 32 A N 123.446 - 32 A CA 50.235 - 32 A HA 3.960 - 32 A CB 19.210 - 32 A C 177.044 - 33 D N 118.346 - 33 D CA 56.135 - 33 D HA 4.320 - 33 D CB 41.410 - 33 D C 175.444 - 34 V N 117.946 - 34 V CA 60.135 - 34 V HA 4.910 - 34 V CB 35.111 - 34 V C 174.944 - 35 I N 126.746 - 35 I CA 60.735 - 35 I HA 4.880 - 35 I CB 40.810 - 35 I C 173.544 - 36 F N 128.646 - 36 F CA 54.135 - 36 F HA 5.840 - 36 F CB 41.910 - 36 F C 173.444 - 37 I N 128.346 - 37 I CA 59.635 - 37 I HA 5.070 - 37 I CB 39.111 - 37 I C 174.444 - 38 Y N 126.446 - 38 Y CA 56.135 - 38 Y HA 4.990 - 38 Y CB 42.310 - 38 Y C 173.244 - 39 A N 130.646 - 39 A CA 49.735 - 39 A HA 5.130 - 39 A CB 22.811 - 39 A C 175.444 - 40 R N 123.146 - 40 R CA 54.635 - 40 R HA 4.630 - 40 R C 174.744 - 41 G N 107.246 - 41 G CA 44.835 - 41 G HA2 3.660 - 41 G HA3 3.660 - 41 G C 174.944 - 44 E N 119.646 - 44 E CA 58.235 - 44 E HA 4.510 - 44 E C 177.944 - 45 T N 116.646 - 45 T CA 62.435 - 45 T HA 4.380 - 45 T CB 70.311 - 45 T C 174.744 - 46 G N 109.046 - 46 G CA 45.835 - 46 G HA2 3.950 - 46 G HA3 3.570 - 46 G C 175.144 - 47 N N 115.146 - 47 N CA 52.435 - 47 N HA 5.140 - 47 N CB 38.111 - 47 N C 178.944 - 48 L N 118.146 - 48 L CA 54.435 - 48 L HA 5.140 - 48 L CB 46.111 - 48 L C 179.744 - 49 G N 111.046 - 49 G CA 47.935 - 49 G HA2 4.420 - 49 G HA3 4.110 - 49 G C 172.244 - 50 T CA 63.835 - 50 T HA 4.220 - 50 T CB 70.510 - 50 T C 178.544 - 51 L N 121.446 - 51 L CA 55.935 - 51 L HA 4.200 - 51 L CB 40.711 - 51 L C 179.244 - 52 G N 104.046 - 52 G CA 48.635 - 52 G HA2 3.440 - 52 G HA3 2.860 - 52 G C 172.844 - 53 P CA 65.835 - 53 P HA 4.140 - 53 P CB 31.011 - 53 P C 179.944 - 54 S N 114.446 - 54 S CA 61.535 - 54 S HA 4.260 - 54 S CB 62.810 - 54 S C 176.644 - 55 I N 122.746 - 55 I CA 65.435 - 55 I HA 3.570 - 55 I CB 38.810 - 55 I C 178.944 - 56 A N 120.446 - 56 A CA 56.035 - 56 A HA 3.740 - 56 A CB 19.210 - 56 A C 179.344 - 57 S N 112.346 - 57 S CA 61.735 - 57 S HA 4.260 - 57 S CB 62.410 - 57 S C 177.844 - 58 N N 121.246 - 58 N CA 56.835 - 58 N HA 4.470 - 58 N CB 39.810 - 58 N C 178.944 - 59 L N 120.246 - 59 L CA 58.235 - 59 L HA 3.920 - 59 L CB 41.810 - 59 L C 179.444 - 60 E N 119.846 - 60 E CA 59.135 - 60 E HA 3.780 - 60 E CB 29.610 - 60 E C 180.644 - 61 S N 115.446 - 61 S CA 61.435 - 61 S HA 4.230 - 61 S CB 62.810 - 61 S C 176.244 - 62 A N 122.646 - 62 A CA 54.335 - 62 A HA 4.070 - 62 A CB 19.110 - 62 A C 179.944 - 63 F N 113.746 - 63 F CA 57.635 - 63 F HA 4.880 - 63 F CB 39.910 - 63 F C 177.444 - 67 G N 107.746 - 67 G CA 45.735 - 67 G HA2 4.340 - 67 G HA3 3.850 - 67 G C 173.444 - 68 V N 117.246 - 68 V CA 57.435 - 68 V HA 5.440 - 68 V CB 35.111 - 68 V C 172.844 - 69 W N 126.046 - 69 W CA 52.235 - 69 W HA 5.590 - 69 W CB 32.810 - 69 W C 175.144 - 70 I N 124.746 - 70 I CA 58.835 - 70 I HA 4.630 - 70 I CB 36.310 - 70 I C 173.844 - 71 Q N 128.346 - 71 Q CA 52.635 - 71 Q HA 4.760 - 71 Q CB 32.611 - 71 Q C 175.344 - 72 G N 113.546 - 72 G CA 44.535 - 72 G HA2 5.440 - 72 G HA3 3.450 - 72 G C 175.444 - 73 V N 120.746 - 73 V CA 63.335 - 73 V HA 4.100 - 73 V CB 31.011 - 73 V C 176.444 - 74 G N 124.146 - 74 G CA 44.335 - 74 G HA2 4.850 - 74 G HA3 3.640 - 74 G C 174.944 - 75 G N 114.646 - 75 G CA 47.535 - 75 G HA2 3.760 - 75 G HA3 3.580 - 75 G C 176.144 - 76 A N 130.046 - 76 A CA 53.135 - 76 A HA 4.170 - 76 A CB 19.610 - 76 A C 178.944 - 77 Y N 117.746 - 77 Y CA 55.335 - 77 Y HA 5.200 - 77 Y CB 35.810 - 77 Y C 175.044 - 78 R N 131.346 - 78 R CA 55.435 - 78 R HA 3.980 - 78 R CB 30.210 - 78 R C 175.744 - 79 A N 121.546 - 79 A CA 52.135 - 79 A HA 3.440 - 79 A CB 16.110 - 79 A C 176.744 - 80 T N 115.446 - 80 T CA 61.935 - 80 T HA 4.320 - 80 T CB 69.611 - 80 T C 177.944 - 81 L N 128.946 - 81 L CA 58.535 - 81 L HA 4.040 - 81 L CB 42.111 - 81 L C 181.344 - 82 G N 106.946 - 82 G CA 46.835 - 82 G HA2 3.920 - 82 G HA3 3.920 - 82 G C 176.944 - 83 D N 120.746 - 83 D CA 55.935 - 83 D HA 4.510 - 83 D CB 40.011 - 83 D C 177.744 - 84 N N 116.246 - 84 N CA 55.835 - 84 N HA 4.380 - 84 N CB 39.410 - 84 N C 176.644 - 85 A N 118.746 - 85 A CA 52.235 - 85 A HA 4.290 - 85 A CB 19.210 - 85 A C 178.544 - 86 L N 121.246 - 86 L CA 54.335 - 86 L HA 4.450 - 86 L CB 39.111 - 86 L C 177.744 - 88 R C 179.144 - 89 G N 114.146 - 89 G C 172.544 - 90 T N 110.146 - 90 T CA 60.335 - 90 T HA 4.200 - 90 T CB 66.611 - 90 T C 173.144 - 91 S N 116.646 - 91 S CA 56.835 - 91 S HA 4.730 - 91 S CB 65.811 - 91 S C 176.044 - 92 S N 119.146 - 92 S CA 61.735 - 92 S HA 4.170 - 92 S CB 62.211 - 92 S C 178.244 - 93 A N 125.046 - 93 A CA 54.935 - 93 A HA 4.070 - 93 A CB 18.311 - 93 A C 180.844 - 94 A N 123.546 - 94 A CA 55.935 - 94 A HA 3.820 - 94 A CB 19.710 - 94 A C 179.344 - 95 I N 120.746 - 95 I CA 65.235 - 95 I HA 3.520 - 95 I CB 38.511 - 95 I C 178.744 - 96 R N 118.246 - 96 R CA 59.735 - 96 R HA 3.980 - 96 R CB 29.511 - 96 R C 180.244 - 97 E N 122.646 - 97 E CA 59.135 - 97 E HA 4.030 - 97 E CB 29.910 - 97 E C 180.044 - 98 M N 120.946 - 98 M CA 61.535 - 98 M HA 3.850 - 98 M CB 31.410 - 98 M C 178.944 - 99 L N 120.746 - 99 L CA 59.635 - 99 L HA 4.170 - 99 L CB 42.711 - 99 L C 180.444 - 100 G N 106.346 - 100 G CA 46.935 - 100 G HA2 3.980 - 100 G HA3 3.980 - 100 G C 177.744 - 101 L N 124.346 - 101 L CA 58.035 - 101 L HA 4.200 - 101 L CB 42.011 - 101 L C 179.744 - 102 F N 119.146 - 102 F CA 62.635 - 102 F HA 4.170 - 102 F CB 39.810 - 102 F C 179.244 - 103 Q N 117.746 - 103 Q CA 59.335 - 103 Q HA 4.050 - 103 Q CB 27.610 - 103 Q C 179.644 - 104 Q N 122.146 - 104 Q CA 59.335 - 104 Q HA 4.160 - 104 Q CB 28.710 - 104 Q C 178.844 - 105 A N 122.646 - 105 A CA 56.035 - 105 A HA 3.950 - 105 A CB 18.610 - 105 A C 178.244 - 106 N N 113.746 - 106 N CA 56.635 - 106 N HA 4.320 - 106 N CB 41.111 - 106 N C 176.544 - 107 T N 112.546 - 107 T CA 65.235 - 107 T HA 4.050 - 107 T CB 69.410 - 107 T C 176.744 - 108 K N 121.946 - 108 K CA 60.535 - 108 K HA 4.080 - 108 K CB 34.410 - 108 K C 178.144 - 109 C N 112.746 - 109 C CA 51.635 - 109 C HA 5.360 - 109 C CB 40.111 - 109 C C 174.044 - 110 P CA 64.935 - 110 P HA 4.420 - 110 P CB 32.211 - 110 P C 178.044 - 111 D N 116.246 - 111 D CA 53.735 - 111 D HA 4.850 - 111 D CB 41.111 - 111 D C 177.044 - 112 A N 124.846 - 112 A CA 52.635 - 112 A HA 4.250 - 112 A CB 19.011 - 112 A C 179.244 - 113 T N 121.646 - 113 T CA 63.835 - 113 T HA 4.330 - 113 T CB 70.010 - 113 T C 173.844 - 114 L N 126.246 - 114 L CA 53.335 - 114 L HA 5.600 - 114 L CB 44.211 - 114 L C 176.144 - 115 I N 116.246 - 115 I CA 60.735 - 115 I HA 5.130 - 115 I CB 43.310 - 115 I C 175.744 - 116 A N 121.646 - 116 A CA 50.735 - 116 A HA 5.980 - 116 A CB 23.110 - 116 A C 177.844 - 117 G N 104.246 - 117 G CA 46.435 - 117 G HA2 5.480 - 117 G HA3 4.210 - 117 G C 172.044 - 118 G N 103.646 - 118 G CA 46.035 - 118 G HA2 4.470 - 118 G HA3 3.510 - 118 G C 172.244 - 119 Y N 123.246 - 119 Y CA 52.835 - 119 Y HA 6.070 - 119 Y CB 43.011 - 119 Y C 175.844 - 120 S N 127.646 - 120 S CA 59.735 - 121 Q CA 59.635 - 121 Q HA 4.570 - 121 Q CB 27.910 - 121 Q C 177.544 - 122 G N 108.146 - 122 G CA 47.335 - 122 G HA2 3.840 - 122 G HA3 3.640 - 122 G C 177.444 - 123 A N 124.546 - 123 A CA 53.935 - 123 A HA 4.090 - 123 A CB 19.610 - 123 A C 179.344 - 124 A N 121.746 - 124 A CA 56.135 - 124 A HA 4.170 - 124 A CB 16.410 - 124 A C 181.244 - 125 L N 121.346 - 125 L CA 58.335 - 125 L HA 3.940 - 125 L CB 40.611 - 125 L C 179.044 - 126 A N 123.946 - 126 A CA 55.335 - 126 A HA 4.200 - 126 A CB 16.311 - 126 A C 178.944 - 127 A N 117.346 - 127 A CA 54.935 - 127 A HA 3.950 - 127 A CB 19.511 - 127 A C 179.744 - 128 A N 120.746 - 128 A CA 54.735 - 128 A HA 4.220 - 128 A CB 18.011 - 128 A C 179.344 - 129 S N 112.646 - 129 S CA 62.635 - 129 S HA 3.950 - 129 S CB 63.211 - 129 S C 175.944 - 130 I N 121.046 - 130 I CA 66.235 - 130 I HA 3.200 - 130 I CB 37.011 - 130 I C 178.944 - 131 E N 122.846 - 131 E CA 59.835 - 131 E HA 3.910 - 131 E CB 28.410 - 131 E C 178.644 - 132 D N 118.546 - 132 D CA 55.135 - 132 D HA 4.420 - 132 D CB 41.011 - 132 D C 177.244 - 133 L N 125.446 - 133 L CA 55.135 - 133 L HA 3.890 - 133 L CB 43.910 - 133 L C 176.344 - 134 D N 121.146 - 134 D CA 54.935 - 134 D HA 4.510 - 134 D CB 42.810 - 134 D C 178.944 - 135 S N 123.246 - 135 S CA 62.235 - 135 S HA 3.950 - 135 S CB 62.810 - 135 S C 175.944 - 136 A N 123.446 - 136 A CA 54.935 - 136 A HA 4.200 - 136 A CB 18.110 - 136 A C 180.844 - 137 I N 116.046 - 137 I CA 64.435 - 137 I HA 3.730 - 137 I CB 37.410 - 137 I C 178.644 - 138 R N 121.946 - 138 R CA 59.735 - 138 R HA 3.590 - 138 R CB 30.210 - 138 R C 179.644 - 139 D N 115.846 - 139 D CA 56.635 - 139 D HA 4.480 - 139 D CB 40.910 - 139 D C 178.744 - 140 K N 117.746 - 140 K CA 57.035 - 140 K HA 4.320 - 140 K CB 32.810 - 140 K C 177.544 - 141 I N 120.346 - 141 I CA 60.135 - 141 I HA 4.570 - 141 I CB 35.910 - 141 I C 178.844 - 142 A N 138.246 - 142 A CA 54.935 - 142 A HA 4.100 - 142 A CB 19.210 - 142 A C 176.744 - 143 G N 99.746 - 143 G CA 45.735 - 143 G HA2 5.450 - 143 G HA3 3.480 - 143 G C 172.644 - 144 T N 117.946 - 144 T CA 62.235 - 144 T HA 5.700 - 144 T CB 72.910 - 144 T C 174.144 - 145 V N 117.046 - 145 V CA 57.535 - 145 V HA 5.450 - 145 V CB 34.111 - 145 V C 174.344 - 146 L N 121.546 - 146 L CA 51.835 - 146 L HA 5.380 - 146 L CB 45.111 - 146 L C 175.744 - 147 F N 120.046 - 147 F CA 54.635 - 147 F HA 5.440 - 147 F CB 41.011 - 147 F C 178.244 - 148 G N 115.746 - 148 G CA 49.535 - 148 G HA2 4.310 - 148 G HA3 3.790 - 148 G C 174.444 - 149 Y N 114.946 - 149 Y CA 54.835 - 149 Y HA 4.330 - 149 Y CB 38.511 - 149 Y C 175.644 - 150 T N 120.846 - 150 T CA 63.235 - 150 T HA 4.170 - 150 T CB 68.210 - 150 T C 175.044 - 151 K N 115.346 - 151 K CA 51.935 - 151 K HA 4.920 - 151 K CB 31.910 - 151 K C 175.644 - 152 N N 119.946 - 152 N CA 58.835 - 152 N HA 3.760 - 152 N CB 40.810 - 152 N C 177.744 - 153 L N 121.046 - 153 L CA 58.435 - 153 L HA 4.160 - 153 L CB 42.111 - 153 L C 181.444 - 154 Q N 122.246 - 154 Q CA 60.335 - 154 Q HA 3.800 - 154 Q CB 27.610 - 154 Q C 177.944 - 155 N N 113.546 - 155 N CA 51.835 - 155 N HA 4.990 - 155 N CB 37.910 - 155 N C 176.244 - 156 R N 121.846 - 156 R CA 56.935 - 156 R HA 4.040 - 156 R CB 27.110 - 156 R C 177.844 - 157 G N 104.146 - 157 G CA 45.835 - 157 G HA2 4.070 - 157 G HA3 4.070 - 157 G C 174.344 - 158 R N 117.146 - 158 R CA 53.435 - 158 R HA 4.760 - 158 R CB 33.111 - 158 R C 177.044 - 159 I N 125.146 - 159 I CA 59.135 - 159 I HA 4.290 - 159 I CB 40.011 - 159 I C 174.144 - 160 P CA 64.035 - 160 P HA 4.130 - 160 P CB 32.011 - 160 P C 175.744 - 161 N N 111.546 - 161 N CA 54.835 - 161 N HA 4.230 - 161 N CB 37.410 - 161 N C 174.044 - 162 Y N 122.246 - 162 Y CA 54.135 - 162 Y HA 5.230 - 162 Y CB 42.410 - 162 Y C 174.844 - 163 P CA 63.635 - 163 P HA 4.250 - 163 P CB 32.711 - 163 P C 179.344 - 164 A N 130.445 - 164 A CA 55.435 - 164 A HA 4.140 - 164 A CB 18.110 - 164 A C 181.344 - 165 D N 114.246 - 165 D CA 55.735 - 165 D HA 4.540 - 165 D CB 39.711 - 165 D C 177.444 - 166 R N 116.346 - 166 R CA 56.435 - 166 R HA 4.560 - 166 R CB 30.610 - 166 R C 175.344 - 167 T N 117.546 - 167 T CA 62.435 - 167 T HA 4.860 - 167 T CB 70.311 - 167 T C 173.044 - 168 K N 128.546 - 168 K CA 54.835 - 168 K HA 4.200 - 168 K CB 32.410 - 168 K C 173.944 - 169 V N 127.746 - 169 V CA 61.135 - 169 V HA 4.270 - 169 V CB 32.810 - 169 V C 176.044 - 170 F N 129.846 - 170 F CA 57.435 - 170 F HA 4.700 - 170 F CB 38.910 - 170 F C 173.844 - 171 C N 128.346 - 171 C CA 58.335 - 171 C HA 5.840 - 171 C CB 46.810 - 171 C C 175.744 - 172 N N 124.446 - 172 N CA 52.835 - 172 N HA 4.990 - 172 N CB 39.111 - 172 N C 178.044 - 173 T N 122.546 - 173 T CA 65.035 - 173 T HA 4.090 - 173 T CB 68.611 - 173 T C 176.444 - 174 G N 115.546 - 174 G CA 45.435 - 174 G HA2 4.220 - 174 G HA3 3.730 - 174 G C 174.844 - 175 D N 116.846 - 175 D CA 53.035 - 175 D HA 4.790 - 175 D CB 39.310 - 175 D C 177.344 - 176 L N 127.746 - 176 L CA 56.835 - 176 L HA 4.190 - 176 L CB 40.211 - 176 L C 180.244 - 177 V N 113.446 - 177 V CA 61.835 - 177 V HA 5.070 - 177 V CB 29.910 - 177 V C 178.744 - 178 C N 116.246 - 178 C CA 58.935 - 178 C HA 4.850 - 178 C CB 47.410 - 178 C C 175.544 - 179 T N 110.146 - 179 T CA 60.435 - 179 T HA 4.480 - 179 T CB 67.811 - 179 T C 175.844 - 180 G N 108.846 - 180 G CA 46.335 - 180 G HA2 4.230 - 180 G HA3 3.640 - 180 G C 174.444 - 181 S N 114.646 - 181 S CA 56.235 - 181 S HA 4.790 - 181 S CB 64.710 - 181 S C 174.644 - 182 L N 122.546 - 182 L CA 54.135 - 182 L HA 4.600 - 182 L CB 42.211 - 182 L C 177.444 - 183 I N 123.146 - 183 I CA 61.535 - 183 I HA 3.780 - 183 I CB 38.111 - 183 I C 175.744 - 184 V N 128.546 - 184 V CA 63.635 - 184 V HA 3.730 - 184 V CB 31.710 - 184 V C 174.944 - 185 A N 135.046 - 185 A CA 49.835 - 185 A HA 4.880 - 185 A CB 22.410 - 185 A C 177.944 - 186 A N 123.146 - 186 A CA 57.235 - 186 A HA 4.260 - 186 A CB 16.210 - 186 A C 178.044 - 187 P CA 65.535 - 187 P HA 4.460 - 187 P CB 32.310 - 187 P C 178.944 - 188 H N 114.946 - 188 H CA 57.635 - 188 H HA 5.170 - 188 H CB 30.210 - 188 H C 176.044 - 189 L N 119.046 - 189 L CA 54.035 - 189 L HA 4.620 - 189 L CB 40.310 - 189 L C 177.744 - 190 A N 123.346 - 190 A CA 51.135 - 190 A HA 4.850 - 190 A CB 19.210 - 190 A C 178.044 - 191 Y N 118.546 - 191 Y CA 60.335 - 191 Y HA 4.790 - 191 Y CB 38.410 - 191 Y C 176.244 - 192 G N 111.046 - 192 G CA 48.635 - 192 G HA2 3.920 - 192 G HA3 3.500 - 192 G C 175.144 - 193 P CA 65.635 - 193 P HA 4.090 - 193 P CB 31.610 - 193 P C 180.944 - 194 D N 117.846 - 194 D CA 57.035 - 194 D HA 4.430 - 194 D CB 40.810 - 194 D C 178.944 - 195 A N 123.646 - 195 A CA 54.935 - 195 A HA 3.870 - 195 A CB 19.311 - 195 A C 175.644 - 196 R N 109.546 - 196 R CA 56.435 - 196 R HA 4.170 - 196 R CB 31.610 - 196 R C 177.544 - 197 G N 104.846 - 197 G CA 45.735 - 197 G HA2 4.430 - 197 G HA3 3.920 - 197 G C 172.144 - 198 P CA 65.235 - 198 P HA 4.540 - 198 P CB 32.910 - 198 P C 179.744 - 199 A N 119.246 - 199 A CA 56.535 - 199 A HA 4.570 - 199 A CB 17.811 - 199 A C 175.844 - 200 P CA 66.035 - 200 P HA 4.150 - 200 P CB 29.410 - 200 P C 178.044 - 201 E N 116.546 - 201 E CA 60.035 - 201 E HA 3.910 - 201 E CB 29.011 - 201 E C 179.044 - 202 F N 120.846 - 202 F CA 61.435 - 202 F HA 4.350 - 202 F CB 38.910 - 202 F C 177.244 - 203 L N 117.546 - 203 L CA 58.035 - 203 L HA 3.720 - 203 L CB 42.011 - 203 L C 179.244 - 204 I N 119.546 - 204 I CA 66.435 - 204 I HA 3.540 - 204 I CB 38.511 - 204 I C 178.644 - 205 E N 119.746 - 205 E CA 59.435 - 205 E HA 3.960 - 205 E CB 28.511 - 205 E C 180.944 - 206 K N 118.746 - 206 K CA 57.035 - 206 K HA 4.010 - 206 K CB 30.210 - 206 K C 180.844 - 207 V N 121.046 - 207 V CA 67.035 - 207 V HA 3.450 - 207 V CB 32.011 - 207 V C 178.844 - 208 R N 119.346 - 208 R CA 59.835 - 208 R HA 4.040 - 208 R CB 29.610 - 208 R C 179.844 - 209 A N 120.546 - 209 A CA 54.535 - 209 A HA 4.210 - 209 A CB 18.110 - 209 A C 180.444 - 210 V N 115.746 - 210 V CA 64.135 - 210 V HA 4.190 - 210 V CB 32.511 - 210 V C 178.544 - 211 R N 120.246 - 211 R CA 57.835 - 211 R HA 4.350 - 211 R CB 30.610 - 211 R C 178.344 - -S2 -18 0.7702833449 T -19 0.802175670092 T -20 0.859146665093 R -21 0.901146434284 D -22 0.909590529677 D -23 0.876448148619 L -24 0.852508443267 I -25 0.823710568809 N -26 0.82325474396 G -31 0.913329664672 C -32 0.892138736105 A -33 0.882714823654 D -34 0.892221590463 V -35 0.909425393236 I -36 0.921831818036 F -37 0.919413736646 I -38 0.911843110731 Y -39 0.894715661557 A -40 0.861600944994 R -41 0.816203021645 G -44 0.720281929647 E -45 0.711530218254 T -46 0.748612172365 G -47 0.814213546794 N -48 0.864996397609 L -49 0.868718840169 G -50 0.873983485694 T -51 0.879094473741 L -52 0.898877172405 G -53 0.894977999192 P -54 0.896284131258 S -55 0.897106661082 I -56 0.903782463398 A -57 0.899509229391 S -58 0.897479567407 N -59 0.893059180513 L -60 0.891420800913 E -61 0.865445069735 S -62 0.836351036627 A -63 0.792881508017 F -67 0.783907817696 G -68 0.90049321324 V -69 0.921040883311 W -70 0.919217033967 I -71 0.895289576472 Q -72 0.874803672007 G -73 0.855052648294 V -74 0.852755484489 G -75 0.854096819073 G -76 0.847742377782 A -77 0.849938236537 Y -78 0.837990923453 R -79 0.851457217363 A -80 0.841558493477 T -81 0.856330223464 L -82 0.848984463636 G -83 0.848413830267 D -84 0.818980032201 N -85 0.787893282073 A -86 0.772030540621 L -88 0.814231330314 R -89 0.831423103979 G -90 0.843019791971 T -91 0.853957540244 S -92 0.871325351934 S -93 0.880724370222 A -94 0.892140397159 A -95 0.901614043265 I -96 0.913819209719 R -97 0.916211023122 E -98 0.911404638114 M -99 0.892747017627 L -100 0.882238468141 G -101 0.882721550549 L -102 0.895820114748 F -103 0.89818287027 Q -104 0.890454665178 Q -105 0.879047477083 A -106 0.876715229396 N -107 0.888419777507 T -108 0.898231527896 K -109 0.899349199201 C -110 0.823508940641 P -111 0.780442134616 D -112 0.770063044273 A -113 0.829133082048 T -114 0.885392843931 L -115 0.910524354376 I -116 0.915844144046 A -117 0.911833969527 G -118 0.909646739617 G -119 0.914105355347 Y -120 0.902268105093 S -121 0.878802335089 Q -122 0.858528523572 G -123 0.850829246238 A -124 0.858792658561 A -125 0.859872194103 L -126 0.855526124411 A -127 0.855551705721 A -128 0.868107070353 A -129 0.893552120194 S -130 0.909566706275 I -131 0.898730536971 E -132 0.878637982638 D -133 0.868060810129 L -134 0.875649503187 D -135 0.887115751278 S -136 0.894056182632 A -137 0.902639382134 I -138 0.902030300422 R -139 0.886713373488 D -140 0.852437293117 K -141 0.852556205202 I -142 0.86660690487 A -143 0.905400129678 G -144 0.921326379789 T -145 0.934656247226 V -146 0.929452719106 L -147 0.913993842329 F -148 0.88504687174 G -149 0.873891828136 Y -150 0.880212864458 T -151 0.904524485394 K -152 0.918954603979 N -153 0.90792267269 L -154 0.878522791511 Q -155 0.814589388378 N -156 0.782370994628 R -157 0.754796944244 G -158 0.765510343803 R -159 0.758879074975 I -160 0.787738032503 P -161 0.811839162279 N -162 0.847457079544 Y -163 0.851300854602 P -164 0.855554689745 A -165 0.84544620196 D -166 0.830298070168 R -167 0.819366493077 T -168 0.80927286579 K -169 0.831671745643 V -170 0.851354295695 F -171 0.888705559717 C -172 0.868006227098 N -173 0.841788736988 T -174 0.802000108002 G -175 0.811373692913 D -176 0.83801204047 L -177 0.872546753075 V -178 0.857442727411 C -179 0.806953110125 T -180 0.758361203588 G -181 0.72709386155 S -182 0.724493451959 L -183 0.755292692666 I -184 0.812033729941 V -185 0.867135931335 A -186 0.887614014763 A -187 0.868757590176 P -188 0.853472865508 H -189 0.826607609821 L -190 0.83435623827 A -191 0.845376888762 Y -192 0.88334579311 G -193 0.89499177199 P -194 0.893856953003 D -195 0.862200684484 A -196 0.841643520214 R -197 0.840255619839 G -198 0.859054745345 P -199 0.881379282977 A -200 0.88516045683 P -201 0.891995074413 E -202 0.892113224071 F -203 0.904936458566 L -204 0.911320408273 I -205 0.918343541933 E -206 0.915568860455 K -207 0.912861459987 V -208 0.898751860424 R -209 0.864434821425 A -210 0.821273865588 V -211 0.796316379924 R - -pH -5.00 diff --git a/train_model/shifts/cvn.tab b/train_model/shifts/cvn.tab deleted file mode 100644 index 8a94931..0000000 --- a/train_model/shifts/cvn.tab +++ /dev/null @@ -1,602 +0,0 @@ -REMARK Adjusted CO shift of 32 83 90 45 58 85 according to authors, 4/2001. -REMARK linker region (model in pdb): -REMARK -REMARK 50 Q N 126.5550 -REMARK 50 Q CA 53.9118 -REMARK 50 Q HA 4.5780 -REMARK 50 Q CB 28.0985 -REMARK 51 P CA 59.939 -REMARK 51 P HA 4.0100 -REMARK 51 P CB 32.669 -REMARK 51 P C 177.656 -REMARK 52 S N 112.6165 -REMARK 52 S CA 58.8672 -REMARK 52 S HA 4.2397 -REMARK 52 S CB 67.5000 -REMARK 52 S C 174.498 -REMARK 53 N N 110.7600 -REMARK 53 N CA 54.0827 -REMARK 53 N HA 4.9750 -REMARK 53 N CB 36.9268 -REMARK 53 N C 178.428 -REMARK 54 F N 118.1000 -REMARK 54 F CA 60.3563 -REMARK 54 F HA 4.2800 -REMARK 54 F CB 37.4617 -REMARK 54 F C 175.314 -REMARK -REMARK B factor larger than 1.5 * backbone average B: -REMARK 26 N N 115.8886 -REMARK 26 N CA 52.8694 -REMARK 26 N HA 4.7440 -REMARK 26 N CB 38.1000 -REMARK 26 N C 175.025 -REMARK 27 G N 107.1000 -REMARK 27 G CA 44.6527 -REMARK 27 G HA2 3.6000 -REMARK 27 G HA3 4.3680 -REMARK 27 G C 174.053 -REMARK 28 G N 107.5700 -REMARK 28 G CA 44.6000 -REMARK 28 G HA2 3.7480 -REMARK 28 G HA3 4.1080 -REMARK 28 G C 171.99 -REMARK 65 G N 110.4416 -REMARK 65 G CA 46.2291 -REMARK 65 G HA2 3.6720 -REMARK 65 G HA3 3.9830 -REMARK 65 G C 174.053 -REMARK 76 R N 121.0368 -REMARK 76 R CA 59.4961 -REMARK 76 R HA 3.9930 -REMARK 76 R CB 29.3489 -REMARK 76 R C 177.367 -REMARK 77 A N 120.3500 -REMARK 77 A CA 51.8828 -REMARK 77 A HA 4.3800 -REMARK 77 A CB 17.9959 -REMARK 77 A C 175.988 -REMARK 78 Q N 110.6686 -REMARK 78 Q CA 56.7069 -REMARK 78 Q HA 3.4020 -REMARK 78 Q CB 24.8000 -REMARK 78 Q C 173.941 -REMARK SHIFT outlier: 5 S CA, SPARTA prediction error -7.5432 ppm - -DATA FIRST_RESID 1 -DATA SEQUENCE LGKFSQTcYN SAIQGSVLTS TcERTNGGYN TSSIDLNSVI -DATA SEQUENCE ENVDGSLKWQ PSNFIETcRN TQLAGSSELA AEcKTRAQQF -DATA SEQUENCE VSTKINLDDH IANIDGTLKY E - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 L CA 54.047 - 1 L HA 3.999 - 1 L CB 43.064 - 2 G N 111.055 - 2 G CA 46.006 - 2 G HA2 2.854 - 2 G HA3 3.824 - 2 G C 176.403 - 3 K N 119.300 - 3 K CA 58.073 - 3 K HA 3.775 - 3 K CB 28.834 - 3 K C 178.111 - 4 F N 121.597 - 4 F CA 61.398 - 4 F HA 4.245 - 4 F CB 35.949 - 4 F C 175.734 - 5 S N 116.101 - 5 S HA 4.844 - 5 S CB 61.606 - 5 S C 176.216 - 6 Q N 117.740 - 6 Q CA 57.810 - 6 Q HA 4.211 - 6 Q CB 29.281 - 6 Q C 178.261 - 7 T N 105.300 - 7 T CA 60.704 - 7 T HA 4.779 - 7 T CB 69.288 - 7 T C 172.243 - 8 C N 118.520 - 8 C CA 56.571 - 8 C HA 5.937 - 8 C CB 49.959 - 8 C C 173.071 - 9 Y N 119.802 - 9 Y CA 56.530 - 9 Y HA 4.827 - 9 Y CB 40.372 - 9 Y C 172.594 - 10 N N 114.908 - 10 N CA 53.556 - 10 N HA 4.548 - 10 N CB 36.290 - 10 N C 176.317 - 11 S N 115.165 - 11 S CA 58.595 - 11 S HA 5.496 - 11 S CB 64.035 - 11 S C 174.061 - 12 A N 124.788 - 12 A CA 52.257 - 12 A HA 4.614 - 12 A CB 22.896 - 12 A C 174.893 - 13 I N 119.803 - 13 I CA 57.855 - 13 I HA 5.156 - 13 I CB 40.700 - 13 I C 174.963 - 14 Q N 127.320 - 14 Q CA 54.902 - 14 Q HA 4.606 - 14 Q CB 30.668 - 14 Q C 176.523 - 15 G N 118.420 - 15 G CA 46.898 - 15 G HA2 3.574 - 15 G HA3 4.205 - 15 G C 174.191 - 16 S N 120.464 - 16 S CA 57.822 - 16 S HA 4.594 - 16 S CB 64.165 - 16 S C 172.619 - 17 V N 123.009 - 17 V CA 63.224 - 17 V HA 4.614 - 17 V CB 33.082 - 17 V C 175.742 - 18 L N 133.100 - 18 L CA 53.610 - 18 L HA 5.217 - 18 L CB 43.000 - 18 L C 174.529 - 19 T N 123.806 - 19 T CA 61.315 - 19 T HA 5.395 - 19 T CB 71.838 - 19 T C 173.257 - 20 S N 116.850 - 20 S CA 59.932 - 20 S HA 4.454 - 20 S CB 63.861 - 20 S C 173.950 - 21 T N 123.830 - 21 T CA 62.845 - 21 T HA 4.937 - 21 T CB 69.740 - 21 T C 173.328 - 22 C N 123.017 - 22 C CA 56.126 - 22 C HA 5.500 - 22 C CB 46.086 - 22 C C 173.337 - 23 E N 122.810 - 23 E CA 57.007 - 23 E HA 5.114 - 23 E CB 31.514 - 23 E C 177.701 - 24 R N 123.570 - 24 R CA 56.172 - 24 R HA 4.111 - 24 R CB 30.481 - 24 R C 177.756 - 25 T N 119.100 - 25 T CA 66.498 - 25 T HA 3.943 - 25 T CB 68.907 - 25 T C 175.998 - 29 Y N 115.169 - 29 Y CA 57.570 - 29 Y HA 5.410 - 29 Y CB 43.062 - 29 Y C 175.562 - 30 N N 117.865 - 30 N CA 53.058 - 30 N HA 5.157 - 30 N CB 42.920 - 31 T N 126.000 - 31 T CA 63.053 - 31 T HA 5.358 - 31 T CB 69.543 - 31 T C 172.694 - 32 S N 122.850 - 32 S CA 57.639 - 32 S HA 4.966 - 32 S CB 67.284 - 32 S C 171.396 - 33 S N 111.113 - 33 S CA 56.902 - 33 S HA 6.150 - 33 S CB 67.260 - 33 S C 173.737 - 34 I N 121.723 - 34 I CA 59.870 - 34 I HA 4.599 - 34 I CB 41.978 - 35 D N 126.100 - 35 D CA 53.610 - 35 D HA 4.897 - 35 D CB 40.440 - 35 D C 177.274 - 36 L N 127.019 - 36 L CA 55.272 - 36 L HA 4.288 - 36 L CB 41.985 - 36 L C 178.479 - 37 N N 117.209 - 37 N CA 56.304 - 37 N HA 5.021 - 37 N CB 39.543 - 37 N C 176.849 - 38 S N 106.700 - 38 S CA 60.227 - 38 S HA 4.457 - 38 S CB 63.631 - 38 S C 175.833 - 39 V N 108.380 - 39 V CA 60.683 - 39 V HA 4.298 - 39 V CB 33.921 - 39 V C 173.425 - 40 I N 119.795 - 40 I CA 60.914 - 40 I HA 4.962 - 40 I CB 40.803 - 40 I C 173.134 - 41 E N 126.251 - 41 E CA 53.900 - 41 E HA 4.397 - 41 E CB 33.256 - 41 E C 175.532 - 42 N N 120.709 - 42 N CA 51.833 - 42 N HA 4.806 - 42 N CB 38.794 - 42 N C 175.671 - 43 V N 128.600 - 43 V CA 61.540 - 43 V HA 4.102 - 43 V CB 31.515 - 43 V C 176.077 - 44 D N 128.100 - 44 D CA 55.181 - 44 D HA 4.240 - 44 D CB 40.649 - 44 D C 174.300 - 45 G N 107.330 - 45 G CA 45.656 - 45 G HA2 3.981 - 45 G HA3 2.934 - 45 G C 172.296 - 46 S N 112.289 - 46 S CA 56.100 - 46 S HA 4.903 - 46 S CB 65.200 - 46 S C 173.684 - 47 L N 124.270 - 47 L CA 54.496 - 47 L HA 4.720 - 47 L CB 42.158 - 47 L C 176.693 - 48 K N 120.850 - 48 K CA 53.820 - 48 K HA 4.619 - 48 K CB 37.051 - 48 K C 175.836 - 49 W N 122.202 - 49 W CA 55.719 - 49 W HA 5.148 - 49 W CB 27.567 - 49 W C 174.583 - 55 I N 118.635 - 55 I CA 58.761 - 55 I HA 3.412 - 55 I CB 39.287 - 55 I C 175.710 - 56 E N 118.361 - 56 E CA 58.540 - 56 E HA 4.155 - 56 E CB 30.390 - 56 E C 178.634 - 57 T N 103.400 - 57 T CA 60.224 - 57 T HA 4.704 - 57 T CB 68.829 - 57 T C 172.436 - 58 C N 117.001 - 58 C CA 56.597 - 58 C HA 6.126 - 58 C CB 49.951 - 58 C C 172.296 - 59 R N 117.510 - 59 R CA 53.952 - 59 R HA 4.914 - 59 R CB 33.599 - 59 R C 173.723 - 60 N N 116.100 - 60 N CA 53.700 - 60 N HA 4.497 - 60 N CB 36.636 - 60 N C 175.257 - 61 T N 106.650 - 61 T CA 60.972 - 61 T HA 5.091 - 61 T CB 69.011 - 61 T C 176.336 - 62 Q N 118.766 - 62 Q CA 54.723 - 62 Q HA 4.709 - 62 Q CB 33.069 - 62 Q C 173.337 - 63 L N 122.750 - 63 L CA 54.224 - 63 L HA 5.104 - 63 L CB 42.871 - 63 L C 176.029 - 64 A N 133.096 - 64 A CA 50.721 - 64 A HA 4.771 - 64 A CB 20.327 - 64 A C 176.601 - 66 S N 116.300 - 66 S CA 59.599 - 66 S HA 4.560 - 66 S CB 64.370 - 66 S C 176.260 - 67 S N 111.100 - 67 S CA 59.540 - 67 S HA 4.877 - 67 S CB 66.641 - 67 S C 172.517 - 68 E N 120.700 - 68 E CA 56.242 - 68 E HA 5.148 - 68 E CB 31.638 - 69 L N 126.053 - 69 L CA 54.300 - 69 L HA 4.869 - 69 L CB 43.410 - 69 L C 173.582 - 70 A N 129.601 - 70 A CA 49.918 - 70 A HA 5.325 - 70 A CB 22.303 - 70 A C 175.517 - 71 A N 119.058 - 71 A CA 50.955 - 71 A HA 4.724 - 71 A CB 24.472 - 71 A C 175.591 - 72 E N 117.597 - 72 E CA 54.687 - 72 E HA 5.426 - 72 E CB 31.948 - 72 E C 176.761 - 73 C N 120.952 - 73 C CA 55.925 - 73 C HA 5.632 - 73 C CB 45.654 - 73 C C 173.553 - 74 K N 122.153 - 74 K CA 56.725 - 74 K HA 4.128 - 74 K CB 34.084 - 74 K C 178.271 - 75 T N 115.300 - 75 T CA 60.232 - 75 T HA 4.165 - 75 T CB 71.675 - 75 T C 177.250 - 79 Q N 116.300 - 79 Q CA 53.780 - 79 Q HA 4.626 - 79 Q CB 30.495 - 80 F N 120.933 - 80 F CA 59.533 - 80 F HA 4.744 - 80 F CB 41.017 - 80 F C 176.621 - 81 V N 118.118 - 81 V CA 59.470 - 81 V HA 4.813 - 81 V CB 35.651 - 81 V C 175.078 - 82 S N 117.510 - 82 S CA 59.360 - 82 S HA 5.010 - 82 S CB 63.610 - 83 T N 121.370 - 83 T CA 60.080 - 83 T HA 4.824 - 83 T CB 69.475 - 83 T C 171.396 - 84 K N 122.209 - 84 K CA 54.899 - 84 K HA 5.863 - 84 K CB 37.150 - 85 I N 121.170 - 85 I CA 60.216 - 85 I HA 4.454 - 85 I CB 42.775 - 85 I C 171.996 - 86 N N 124.870 - 86 N CA 53.169 - 86 N HA 4.918 - 86 N CB 37.622 - 86 N C 177.040 - 87 L N 125.388 - 87 L CA 57.796 - 87 L HA 4.764 - 87 L CB 42.304 - 87 L C 178.486 - 88 D N 116.653 - 88 D CA 56.365 - 88 D HA 5.232 - 88 D CB 40.579 - 88 D C 178.850 - 89 D N 118.613 - 89 D CA 57.144 - 89 D HA 4.127 - 89 D CB 41.585 - 89 D C 176.600 - 90 H N 106.650 - 90 H CA 55.649 - 90 H HA 4.348 - 90 H CB 33.779 - 90 H C 171.496 - 91 I N 118.617 - 91 I CA 58.656 - 91 I HA 4.792 - 91 I CB 33.710 - 91 I C 173.707 - 92 A N 130.950 - 92 A CA 49.951 - 92 A HA 4.479 - 92 A CB 23.812 - 92 A C 175.438 - 93 N N 115.700 - 93 N CA 51.578 - 93 N HA 4.708 - 93 N CB 39.301 - 93 N C 175.949 - 94 I N 126.931 - 94 I CA 58.460 - 94 I HA 4.364 - 94 I CB 35.374 - 94 I C 176.302 - 95 D N 127.398 - 95 D CA 55.185 - 95 D HA 4.381 - 95 D CB 40.304 - 95 D C 175.063 - 96 G N 107.700 - 96 G CA 46.000 - 96 G HA2 3.280 - 96 G HA3 4.049 - 96 G C 173.338 - 97 T N 118.570 - 97 T CA 61.455 - 97 T HA 4.501 - 97 T CB 71.346 - 97 T C 172.738 - 98 L N 126.258 - 98 L CA 54.436 - 98 L HA 4.916 - 98 L CB 43.600 - 98 L C 177.220 - 99 K N 121.381 - 99 K CA 54.754 - 99 K HA 4.631 - 99 K CB 37.585 - 99 K C 174.180 - 100 Y N 123.102 - 100 Y CA 58.193 - 100 Y HA 4.893 - 100 Y CB 39.851 - 100 Y C 174.389 - 101 E N 133.834 - 101 E CA 57.042 - 101 E HA 4.164 - 101 E CB 32.113 - -S2 -1 0.845068967812 L -2 0.844653616499 G -3 0.844228078591 K -4 0.84727035685 F -5 0.853448832094 S -6 0.874918143745 Q -7 0.895952433686 T -8 0.910755659743 C -9 0.883516777509 Y -10 0.851458822426 N -11 0.843913465239 S -12 0.853602214295 A -13 0.863936951357 I -14 0.831713307311 Q -15 0.809241556532 G -16 0.810557700262 S -17 0.845893370173 V -18 0.879441148451 L -19 0.883007628362 T -20 0.878239870583 S -21 0.882259355458 T -22 0.886534227407 C -23 0.877518192917 E -24 0.870886674576 R -25 0.881390408213 T -29 0.8784968436 Y -30 0.881688144902 N -31 0.904007636154 T -32 0.910895883256 S -33 0.909583237135 S -34 0.857979638047 I -35 0.819468543591 D -36 0.792613334674 L -37 0.821056724946 N -38 0.853607147188 S -39 0.880513537359 V -40 0.853566392105 I -41 0.779869161176 E -42 0.753678206961 N -43 0.763428436067 V -44 0.82389748578 D -45 0.833471370043 G -46 0.831801673594 S -47 0.820346402402 L -48 0.831558066456 K -49 0.836347499001 W -55 0.88601247338 I -56 0.899987501801 E -57 0.916442434496 T -58 0.927986997011 C -59 0.908805069424 R -60 0.882962118993 N -61 0.868651055049 T -62 0.869828390296 Q -63 0.87055928335 L -64 0.852082298608 A -66 0.821304086968 S -67 0.839665359612 S -68 0.871667688205 E -69 0.898082346867 L -70 0.907951665753 A -71 0.910974169918 A -72 0.903761087862 E -73 0.892757456714 C -74 0.855701398194 K -75 0.84308610479 T -79 0.842186685644 Q -80 0.841034530386 F -81 0.866198467177 V -82 0.886258118547 S -83 0.910458567481 T -84 0.911391207433 K -85 0.879939862803 I -86 0.860263700701 N -87 0.861443377114 L -88 0.890320325104 D -89 0.906897124762 D -90 0.905277768732 H -91 0.886677587234 I -92 0.859019362123 A -93 0.833058617274 N -94 0.822337401778 I -95 0.815840834195 D -96 0.803203498209 G -97 0.772782459509 T -98 0.755700818616 L -99 0.740444016544 K -100 0.746399534686 Y -101 0.742860442965 E - -pH -5.00 diff --git a/train_model/shifts/cyclophilin.tab b/train_model/shifts/cyclophilin.tab deleted file mode 100644 index dc8483a..0000000 --- a/train_model/shifts/cyclophilin.tab +++ /dev/null @@ -1,854 +0,0 @@ -REMARK GDB System Tue Apr Tue Apr 17 01:20:49 2001 (2001.107.01.20) -REMARK Table Adjusted Chemical Shifts, File /u/delaglio/talos/shifts/cyclophilin.tab, ID 3 -REMARK 4 Variables, 637 Entries -REMARK # from Marcel Ottinger -REMARK # subtracted 0.3ppm from CA/CB shifts (after xplor predict.) -REMARK # Ke et al. 1991; Ke 1992 -REMARK # cyclophilin.pdb -REMARK # n = 492 ; backbone average b factor is 24.7451 -REMARK # backbone atoms with bfactor 1.5 larger than the average: -REMARK # ATOM 1 N VAL 2 23.803 29.177 19.127 1.00 56.34 74 -REMARK # ATOM 2 CA VAL 2 22.959 28.016 18.830 1.00 55.95 75 -REMARK # ATOM 3 C VAL 2 23.796 26.870 18.226 1.00 50.97 76 -REMARK # ATOM 8 N ASN 3 24.858 27.178 17.469 1.00 43.09 81 -REMARK # ATOM 325 N LYS 44 27.199 8.684 24.303 1.00 37.66 398 -REMARK # ATOM 326 CA LYS 44 26.706 7.436 23.742 1.00 37.27 399 -REMARK # ATOM 605 CA GLU 81 30.231 1.956 11.308 1.00 37.85 678 -REMARK # ATOM 1241 N LEU 164 31.300 23.052 25.401 1.00 40.49 1314 -REMARK # ATOM 1242 CA LEU 164 31.288 24.300 26.147 1.00 45.22 1315 -REMARK # ATOM 1243 C LEU 164 29.955 25.002 25.951 1.00 50.66 1316 -REMARK # ATOM 1249 N GLU 165 29.322 24.862 24.779 1.00 57.51 1322 -REMARK # ATOM 1250 CA GLU 165 27.988 25.410 24.517 1.00 62.39 1323 -REMARK # ATOM 1251 C GLU 165 27.319 24.820 23.267 1.00 61.30 1324 -REMARK # 2 V CA 61.181 -REMARK # 2 V HA 4.188 -REMARK # 2 V CB 32.826 -REMARK # 44 K N 118.055 -REMARK # 44 K CA 53.82 -REMARK # 44 K HA 4.274 -REMARK # 44 K CB 29.995 -REMARK # 164 L N 125.816 -REMARK # 164 L CA 54.439 -REMARK # 164 L HA 4.605 -REMARK # 164 L CB 43.002 -REMARK # 165 E N 125.923 -REMARK # 165 E CA 57.604 -REMARK # 165 E HA 4.158 -REMARK # 165 E CB 31.32 -REMARK Adjusted CA CB by adding 0.43 2001.107.01.20 - -DATA DB_NAME dbase -DATA TAB_NAME Adjusted Chemical Shifts -DATA TAB_ID 3 -DATA FIRST_RESID 1 -DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG -DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM -DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGKHVVFG KVKEGMNIVE AMERFGSRNG -DATA SEQUENCE KTSKKITIAD CGQLE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M CA 54.969 - 1 M HA 4.119 - 1 M CB 33.077 - 3 N N 126.515 - 3 N CA 51.082 - 3 N HA 5.137 - 3 N CB 37.858 - 4 P CA 62.799 - 4 P HA 4.747 - 4 P CB 33.157 - 5 T N 114.826 - 5 T CA 60.730 - 5 T HA 5.716 - 5 T CB 70.868 - 6 V N 120.113 - 6 V CA 58.872 - 6 V HA 5.336 - 6 V CB 36.265 - 7 F N 118.968 - 7 F CA 55.818 - 7 F HA 5.894 - 7 F CB 43.125 - 8 F N 116.774 - 8 F CA 53.452 - 8 F HA 5.319 - 8 F CB 42.923 - 9 D N 123.959 - 9 D CA 54.829 - 9 D HA 5.528 - 9 D CB 41.371 - 10 I N 124.122 - 10 I CA 58.273 - 10 I HA 5.169 - 10 I CB 37.736 - 11 A N 132.244 - 11 A CA 50.794 - 11 A HA 5.166 - 11 A CB 22.728 - 12 V N 118.199 - 12 V CA 60.439 - 12 V HA 4.511 - 12 V CB 33.256 - 13 D N 130.748 - 13 D CA 55.678 - 13 D HA 4.312 - 13 D CB 39.903 - 14 G N 101.493 - 14 G CA 45.212 - 14 G HA2 4.208 - 14 G HA3 3.417 - 15 E N 123.014 - 15 E CA 52.883 - 15 E HA 4.835 - 15 E CB 30.366 - 16 P CA 64.676 - 16 P HA 4.179 - 16 P CB 32.379 - 17 L N 125.784 - 17 L CA 55.478 - 17 L HA 4.686 - 17 L CB 44.186 - 18 G N 102.200 - 18 G CA 45.099 - 18 G HA2 4.260 - 18 G HA3 3.950 - 19 R N 120.995 - 19 R CA 55.059 - 19 R HA 5.621 - 19 R CB 33.406 - 20 V N 126.616 - 20 V CA 59.990 - 20 V HA 4.603 - 20 V CB 34.926 - 21 S N 120.061 - 21 S CA 55.378 - 21 S HA 5.512 - 21 S CB 66.452 - 22 F N 118.878 - 22 F CA 55.818 - 22 F HA 5.236 - 22 F CB 42.624 - 23 E N 122.926 - 23 E CA 55.079 - 23 E HA 4.752 - 23 E CB 31.759 - 24 L N 122.262 - 24 L CA 51.681 - 24 L HA 4.696 - 24 L CB 43.192 - 25 F N 124.423 - 25 F CA 54.420 - 25 F HA 5.108 - 25 F CB 36.007 - 26 A N 128.683 - 26 A CA 54.320 - 26 A HA 3.769 - 26 A CB 18.755 - 27 D N 114.069 - 27 D CA 55.338 - 27 D HA 4.236 - 27 D CB 38.985 - 28 K N 117.763 - 28 K CA 56.327 - 28 K HA 4.564 - 28 K CB 36.052 - 29 V N 114.212 - 29 V CA 58.133 - 29 V HA 4.451 - 29 V CB 31.875 - 30 P CA 66.213 - 30 P HA 4.394 - 30 P CB 31.434 - 31 K N 123.500 - 31 K CA 60.380 - 31 K HA 4.001 - 31 K CB 32.408 - 32 T N 123.707 - 32 T CA 67.391 - 32 T HA 3.985 - 32 T CB 68.572 - 33 A N 125.366 - 33 A CA 55.927 - 33 A HA 4.034 - 33 A CB 18.365 - 34 E N 117.040 - 34 E CA 57.924 - 34 E HA 4.505 - 34 E CB 28.119 - 35 N N 115.398 - 35 N CA 56.706 - 35 N HA 4.051 - 35 N CB 39.512 - 36 F N 117.607 - 36 F CA 61.521 - 36 F HA 4.106 - 36 F CB 40.143 - 37 R N 120.804 - 37 R CA 60.463 - 37 R HA 3.630 - 37 R CB 29.990 - 38 A N 118.869 - 38 A CA 54.470 - 38 A HA 4.067 - 38 A CB 18.365 - 39 L N 120.488 - 39 L CA 57.245 - 39 L HA 3.743 - 39 L CB 41.058 - 40 S N 118.952 - 40 S CA 62.464 - 40 S HA 4.442 - 40 S CB 62.939 - 41 T N 108.208 - 41 T CA 62.849 - 41 T HA 4.285 - 41 T CB 69.351 - 42 G N 108.122 - 42 G CA 45.682 - 42 G HA2 3.860 - 42 G HA3 3.479 - 43 E N 118.454 - 43 E CA 58.487 - 43 E HA 4.113 - 43 E CB 30.072 - 45 G N 105.305 - 45 G CA 44.570 - 45 G HA2 4.290 - 45 G HA3 3.536 - 46 F N 113.461 - 46 F CA 54.011 - 46 F HA 4.624 - 46 F CB 39.551 - 47 G N 104.416 - 47 G CA 45.479 - 47 G HA2 4.336 - 47 G HA3 2.523 - 48 Y N 113.530 - 48 Y CA 57.215 - 48 Y HA 4.206 - 48 Y CB 38.550 - 49 K N 124.631 - 49 K CA 61.012 - 49 K HA 3.594 - 49 K CB 31.298 - 50 G N 117.591 - 50 G CA 45.172 - 50 G HA2 4.387 - 50 G HA3 3.694 - 51 S N 116.156 - 51 S CA 58.812 - 51 S HA 4.658 - 51 S CB 64.696 - 52 C N 114.800 - 52 C CA 56.095 - 52 C HA 5.887 - 52 C CB 31.849 - 53 F N 122.839 - 53 F CA 58.213 - 53 F HA 4.854 - 53 F CB 38.858 - 54 H N 119.944 - 54 H CA 57.115 - 54 H HA 4.708 - 54 H CB 31.475 - 55 R N 122.758 - 55 R CA 54.829 - 55 R HA 5.098 - 55 R CB 33.847 - 56 I N 126.170 - 56 I CA 61.581 - 56 I HA 4.586 - 56 I CB 41.725 - 57 I N 127.731 - 57 I CA 57.624 - 57 I HA 5.193 - 57 I CB 40.145 - 58 P CA 63.028 - 58 P HA 4.320 - 58 P CB 32.041 - 59 G N 113.877 - 59 G CA 44.989 - 59 G HA2 4.035 - 59 G HA3 3.786 - 60 F N 118.955 - 60 F CA 56.786 - 60 F HA 5.083 - 60 F CB 39.778 - 61 M N 110.963 - 61 M CA 54.932 - 61 M HA 5.306 - 61 M CB 34.809 - 62 C N 114.627 - 62 C CA 57.465 - 62 C HA 4.873 - 62 C CB 30.129 - 63 Q N 126.463 - 63 Q CA 54.550 - 63 Q HA 5.380 - 63 Q CB 30.530 - 64 G N 110.531 - 64 G CA 44.530 - 64 G HA2 4.714 - 64 G HA3 2.568 - 65 G N 105.572 - 65 G CA 46.555 - 65 G HA3 4.773 - 65 G HA2 3.784 - 66 D N 123.656 - 66 D CA 51.635 - 66 D HA 4.286 - 66 D CB 38.806 - 67 F N 115.914 - 67 F CA 55.914 - 67 F HA 4.597 - 67 F CB 39.460 - 68 T N 108.853 - 68 T CA 61.751 - 68 T HA 4.638 - 68 T CB 68.822 - 69 R N 121.780 - 69 R CA 55.158 - 69 R HA 4.354 - 69 R CB 31.759 - 70 H N 110.984 - 70 H CA 57.265 - 70 H HA 4.394 - 70 H CB 28.529 - 71 N N 112.340 - 71 N CA 52.290 - 71 N HA 4.595 - 71 N CB 38.837 - 72 G N 110.239 - 72 G CA 44.704 - 72 G HA2 4.397 - 72 G HA3 3.159 - 73 T N 111.802 - 73 T CA 62.200 - 73 T HA 4.482 - 73 T CB 70.449 - 74 G N 113.668 - 74 G CA 44.969 - 74 G HA2 4.458 - 74 G HA3 3.463 - 75 G N 108.813 - 75 G CA 43.120 - 75 G HA2 4.546 - 75 G HA3 2.537 - 76 K N 115.526 - 76 K CA 55.837 - 76 K HA 4.585 - 76 K CB 34.609 - 77 S N 114.105 - 77 S CA 56.946 - 77 S HA 5.179 - 77 S CB 69.181 - 78 I N 110.963 - 78 I CA 63.647 - 78 I HA 4.168 - 78 I CB 37.413 - 79 Y N 120.472 - 79 Y CA 56.277 - 79 Y HA 4.666 - 79 Y CB 38.726 - 80 G N 106.402 - 80 G CA 43.916 - 80 G HA2 4.602 - 80 G HA3 3.787 - 81 E N 122.838 - 81 E CA 60.268 - 81 E HA 3.965 - 81 E CB 30.238 - 82 K N 112.620 - 82 K CA 53.811 - 82 K HA 5.507 - 82 K CB 36.441 - 83 F N 116.432 - 83 F CA 55.867 - 83 F HA 4.948 - 83 F CB 41.424 - 84 E N 119.352 - 84 E CA 56.327 - 84 E HA 3.802 - 84 E CB 29.235 - 85 D N 118.583 - 85 D CA 54.200 - 85 D HA 4.226 - 85 D CB 40.884 - 86 E N 131.488 - 86 E CA 60.300 - 86 E HA 3.789 - 86 E CB 31.769 - 87 N N 106.549 - 87 N CA 52.719 - 87 N HA 4.128 - 87 N CB 39.426 - 88 F N 112.731 - 88 F CA 55.818 - 88 F HA 5.925 - 88 F CB 38.871 - 89 I N 119.556 - 89 I CA 64.925 - 89 I HA 3.650 - 89 I CB 38.987 - 90 L N 116.951 - 90 L CA 54.041 - 90 L HA 4.455 - 90 L CB 41.970 - 91 K N 118.722 - 91 K CA 54.445 - 91 K HA 4.630 - 91 K CB 34.680 - 92 H N 122.221 - 92 H CA 56.886 - 92 H HA 4.339 - 92 H CB 26.025 - 93 T N 110.178 - 93 T CA 63.148 - 93 T HA 3.999 - 93 T CB 69.471 - 94 G N 106.990 - 94 G CA 45.551 - 94 G HA2 4.359 - 94 G HA3 3.640 - 95 P CA 62.669 - 95 P HA 3.807 - 95 P CB 32.131 - 96 G N 109.908 - 96 G CA 44.959 - 96 G HA2 4.563 - 96 G HA3 3.328 - 97 I N 121.176 - 97 I CA 59.410 - 97 I HA 4.113 - 97 I CB 37.882 - 98 L N 128.477 - 98 L CA 53.292 - 98 L HA 5.000 - 98 L CB 43.612 - 99 S N 118.325 - 99 S CA 55.039 - 99 S HA 5.317 - 99 S CB 65.408 - 100 M N 122.826 - 100 M CA 53.871 - 100 M HA 5.256 - 100 M CB 31.090 - 101 A N 125.971 - 101 A CA 51.502 - 101 A HA 4.260 - 101 A CB 19.533 - 102 N N 113.207 - 102 N CA 53.971 - 102 N HA 4.571 - 102 N CB 40.507 - 103 A N 123.056 - 103 A CA 50.284 - 103 A HA 4.782 - 103 A CB 19.159 - 104 G N 108.942 - 104 G CA 43.456 - 104 G HA2 4.595 - 104 G HA3 3.704 - 105 P CA 63.917 - 105 P HA 4.324 - 105 P CB 32.032 - 106 N N 118.866 - 106 N CA 54.130 - 106 N HA 3.992 - 106 N CB 37.000 - 107 T N 109.971 - 107 T CA 60.170 - 107 T HA 4.429 - 107 T CB 68.902 - 108 N N 120.251 - 108 N CA 55.578 - 108 N HA 4.208 - 108 N CB 39.730 - 109 G N 110.632 - 109 G CA 45.680 - 109 G HA2 4.591 - 109 G HA3 3.624 - 110 S N 116.806 - 110 S CA 57.584 - 110 S HA 4.705 - 110 S CB 66.094 - 111 Q N 124.263 - 111 Q CA 57.624 - 111 Q HA 5.168 - 111 Q CB 31.762 - 112 F N 117.560 - 112 F CA 55.508 - 112 F HA 5.702 - 112 F CB 43.130 - 113 F N 116.199 - 113 F CA 54.460 - 113 F HA 5.665 - 113 F CB 42.747 - 114 I N 118.391 - 114 I CA 60.190 - 114 I HA 4.794 - 114 I CB 40.193 - 115 C N 125.271 - 115 C CA 60.802 - 115 C HA 4.748 - 115 C CB 28.601 - 116 T N 115.478 - 116 T CA 60.732 - 116 T HA 4.318 - 116 T CB 66.632 - 117 A N 121.996 - 117 A CA 50.533 - 117 A HA 4.355 - 117 A CB 22.738 - 118 K N 119.550 - 118 K CA 57.794 - 118 K HA 3.778 - 118 K CB 32.629 - 119 T N 118.759 - 119 T CA 57.115 - 119 T HA 3.623 - 119 T CB 68.602 - 120 E N 124.407 - 120 E CA 59.202 - 120 E HA 4.115 - 120 E CB 29.130 - 121 W N 117.495 - 121 W CA 59.591 - 121 W HA 4.653 - 121 W CB 26.880 - 122 L N 119.528 - 122 L CA 54.630 - 122 L HA 4.244 - 122 L CB 39.005 - 123 D N 121.832 - 123 D CA 55.768 - 123 D HA 5.156 - 123 D CB 39.470 - 124 G N 110.836 - 124 G CA 44.943 - 124 G HA2 3.887 - 124 G HA3 2.876 - 125 K N 115.016 - 125 K CA 56.247 - 125 K HA 4.109 - 125 K CB 35.492 - 126 H N 119.223 - 126 H CA 54.689 - 126 H HA 4.799 - 126 H CB 31.594 - 127 V N 124.730 - 127 V CA 63.777 - 127 V HA 4.260 - 127 V CB 33.546 - 128 V N 132.814 - 128 V CA 63.058 - 128 V HA 4.155 - 128 V CB 31.499 - 129 F N 117.478 - 129 F CA 56.037 - 129 F HA 5.253 - 129 F CB 42.567 - 130 G N 110.497 - 130 G CA 46.467 - 130 G HA2 3.157 - 130 G HA3 2.977 - 131 K N 115.059 - 131 K CA 54.863 - 131 K HA 5.205 - 131 K CB 35.982 - 132 V N 123.802 - 132 V CA 64.057 - 132 V HA 3.890 - 132 V CB 32.677 - 133 K N 131.324 - 133 K CA 56.789 - 133 K HA 4.421 - 133 K CB 33.935 - 134 E N 118.178 - 134 E CA 55.278 - 134 E HA 4.557 - 134 E CB 32.847 - 135 G N 107.767 - 135 G CA 45.976 - 135 G HA2 4.726 - 135 G HA3 3.979 - 136 M N 122.307 - 136 M CA 56.789 - 136 M HA 4.436 - 136 M CB 30.156 - 137 N N 114.221 - 137 N CA 55.997 - 137 N HA 4.446 - 137 N CB 35.947 - 138 I N 123.949 - 138 I CA 61.461 - 138 I HA 3.748 - 138 I CB 34.414 - 139 V N 121.654 - 139 V CA 66.103 - 139 V HA 3.838 - 139 V CB 31.106 - 140 E N 117.078 - 140 E CA 59.212 - 140 E HA 4.041 - 140 E CB 29.549 - 141 A N 120.813 - 141 A CA 54.859 - 141 A HA 4.057 - 141 A CB 18.146 - 142 M N 117.301 - 142 M CA 59.661 - 142 M HA 3.935 - 142 M CB 33.756 - 143 E N 116.052 - 143 E CA 59.212 - 143 E HA 3.708 - 143 E CB 30.401 - 144 R N 114.357 - 144 R CA 57.579 - 144 R HA 3.908 - 144 R CB 29.433 - 145 F N 115.146 - 145 F CA 57.744 - 145 F HA 4.793 - 145 F CB 38.988 - 146 G N 104.498 - 146 G CA 43.988 - 146 G HA2 4.614 - 146 G HA3 3.620 - 147 S N 109.815 - 147 S CA 58.163 - 147 S HA 4.754 - 147 S CB 65.634 - 148 R N 119.789 - 148 R CA 59.621 - 148 R HA 4.162 - 148 R CB 29.792 - 149 N N 111.378 - 149 N CA 52.250 - 149 N HA 4.836 - 149 N CB 38.266 - 150 G N 109.893 - 150 G CA 44.955 - 150 G HA2 4.104 - 150 G HA3 3.931 - 151 K N 119.608 - 151 K CA 57.175 - 151 K HA 4.405 - 151 K CB 32.399 - 152 T N 116.317 - 152 T CA 59.974 - 152 T HA 5.529 - 152 T CB 71.238 - 153 S N 116.804 - 153 S CA 58.842 - 153 S HA 4.451 - 153 S CB 63.607 - 154 K N 119.068 - 154 K CA 54.530 - 154 K HA 4.530 - 154 K CB 38.442 - 155 K N 121.541 - 155 K CA 56.277 - 155 K HA 4.311 - 155 K CB 32.118 - 156 I N 133.980 - 156 I CA 59.298 - 156 I HA 5.086 - 156 I CB 36.970 - 157 T N 116.977 - 157 T CA 59.561 - 157 T HA 5.265 - 157 T CB 72.605 - 158 I N 121.529 - 158 I CA 60.919 - 158 I HA 4.239 - 158 I CB 36.920 - 159 A N 132.313 - 159 A CA 54.120 - 159 A HA 4.118 - 159 A CB 19.143 - 160 D N 111.257 - 160 D CA 52.769 - 160 D HA 4.890 - 160 D CB 43.637 - 161 C N 115.837 - 161 C CA 55.278 - 161 C HA 4.544 - 161 C CB 31.268 - 162 G N 103.888 - 162 G CA 45.385 - 162 G HA2 3.892 - 162 G HA3 3.545 - 163 Q N 120.718 - 163 Q CA 54.939 - 163 Q HA 5.066 - 163 Q CB 30.719 - -S2 -1 0.718151491949 M -3 0.765790615947 N -4 0.827031851553 P -5 0.903297118851 T -6 0.939133356408 V -7 0.94589500948 F -8 0.943425634128 F -9 0.934860749355 D -10 0.926181444749 I -11 0.913005149734 A -12 0.891795259541 V -13 0.871065726574 D -14 0.831043108277 G -15 0.793309451186 E -16 0.747362864477 P -17 0.75706472213 L -18 0.793845471372 G -19 0.868559211609 R -20 0.906330808263 V -21 0.91843044214 S -22 0.904902845042 F -23 0.895360787394 E -24 0.891530388596 L -25 0.892554558543 F -26 0.870299274841 A -27 0.853089124739 D -28 0.827508203163 K -29 0.837001518204 V -30 0.856878371938 P -31 0.892789140412 K -32 0.907382810769 T -33 0.89860505888 A -34 0.890832628464 E -35 0.896005684362 N -36 0.901853008884 F -37 0.90079381009 R -38 0.882172305032 A -39 0.862407933779 L -40 0.828013333482 S -41 0.792962630882 T -42 0.774035259311 G -43 0.779511843754 E -45 0.836651827038 G -46 0.863660045358 F -47 0.883219596018 G -48 0.882971043216 Y -49 0.867892724568 K -50 0.858507892781 G -51 0.853504959612 S -52 0.863647033439 C -53 0.840934660383 F -54 0.834370970694 H -55 0.838453359813 R -56 0.847105044858 I -57 0.827364035726 I -58 0.762402163929 P -59 0.762473400381 G -60 0.789668510861 F -61 0.86464196617 M -62 0.88934819891 C -63 0.894356335377 Q -64 0.883137773387 G -65 0.862576925062 G -66 0.837495961046 D -67 0.801620767778 F -68 0.789019419132 T -69 0.788297824832 R -70 0.818838826705 H -71 0.808297853988 N -72 0.792459174706 G -73 0.788049256588 T -74 0.820907892816 G -75 0.868581195628 G -76 0.880338279317 K -77 0.882829593451 S -78 0.866355036401 I -79 0.865479667888 Y -80 0.8781001807 G -81 0.903208107319 E -82 0.916570802297 K -83 0.889117075513 F -84 0.876677239755 E -85 0.875126215933 D -86 0.906941082879 E -87 0.918443766873 N -88 0.922834861505 F -89 0.901473747382 I -90 0.880938213644 L -91 0.862551533103 K -92 0.853919561997 H -93 0.84427281931 T -94 0.835058340632 G -95 0.82612745432 P -96 0.829814826652 G -97 0.848642787966 I -98 0.879417076326 L -99 0.892995257058 S -100 0.856703322178 M -101 0.810644060877 A -102 0.787899408552 N -103 0.7793602364 A -104 0.772539064015 G -105 0.760837208399 P -106 0.786595326563 N -107 0.810639375362 T -108 0.828274890393 N -109 0.82469717724 G -110 0.850841034481 S -111 0.89152658282 Q -112 0.926798474677 F -113 0.929642454894 F -114 0.887330928617 I -115 0.841191434279 C -116 0.808403225854 T -117 0.830660158742 A -118 0.863666045942 K -119 0.896715569657 T -120 0.87007285853 E -121 0.854054264858 W -122 0.840574733729 L -123 0.849424785435 D -124 0.815636735158 G -125 0.760314892097 K -126 0.71973259965 H -127 0.746975049719 V -128 0.809604231961 V -129 0.882609525326 F -130 0.8963092457 G -131 0.88013889776 K -132 0.817388140722 V -133 0.769046698898 K -134 0.744497063988 E -135 0.772340252417 G -136 0.802556773131 M -137 0.8399188703 N -138 0.855606032081 I -139 0.873178736959 V -140 0.880843042857 E -141 0.890522512473 A -142 0.898821854582 M -143 0.889783222704 E -144 0.869956182083 R -145 0.840866594411 F -146 0.836852623237 G -147 0.829293504641 S -148 0.817313571545 R -149 0.738578160033 N -150 0.723488238369 G -151 0.719709547324 K -152 0.794133177483 T -153 0.763329091993 S -154 0.794953188806 K -155 0.806189858684 K -156 0.887799994095 I -157 0.870491736456 T -158 0.806605392762 I -159 0.782664185995 A -160 0.78102324099 D -161 0.822703140736 C -162 0.814651706167 G -163 0.811838068477 Q - -pH -5.00 diff --git a/train_model/shifts/dehydrase.tab b/train_model/shifts/dehydrase.tab deleted file mode 100644 index 832e34c..0000000 --- a/train_model/shifts/dehydrase.tab +++ /dev/null @@ -1,934 +0,0 @@ -REMARK # Dehydrase (from D. Torchia 5/97) -REMARK # Large B factors: -REMARK # 1 1 V CA 62.45 -REMARK # 1 1 V HA 4.07 -REMARK # 1 1 V CB 33.27 -REMARK # 1 1 V C 175.45 -REMARK # 1 2 D N 125.18 -REMARK # 1 2 D CA 53.99 -REMARK # 1 2 D HA 4.65 -REMARK # 1 2 D CB 40.80 -REMARK # 1 2 D C 175.30 -REMARK # 1 3 K N 125.51 -REMARK # 1 3 K CA 57.48 -REMARK # 1 3 K HA 3.98 -REMARK # 1 3 K CB 33.30 -REMARK # 1 3 K C 176.01 -REMARK # 1 4 R N 123.21 -REMARK # 1 4 R CA 55.58 -REMARK # 1 4 R HA 4.65 -REMARK # 1 4 R CB 33.05 -REMARK # 1 4 R C 175.66 -REMARK # 1 5 E N 116.48 -REMARK # 1 5 E CA 57.02 -REMARK # 1 5 E HA 4.71 -REMARK # 1 5 E CB 31.80 -REMARK # 1 5 E C 174.16 -REMARK # 1 21 F N 114.62 -REMARK # 1 21 F CA 53.62 -REMARK # 1 21 F HA 5.09 -REMARK # 1 21 F CB 38.35 -REMARK # 1 21 F C 176.71 -REMARK # 1 23 A N 121.21 -REMARK # 1 23 A CA 55.16 -REMARK # 1 23 A HA 4.15 -REMARK # 1 23 A CB 19.23 -REMARK # 1 23 A C 179.71 -REMARK # 1 24 K N 112.72 -REMARK # 1 24 K CA 56.27 -REMARK # 1 24 K HA 4.35 -REMARK # 1 24 K CB 33.09 -REMARK # 1 24 K C 177.22 -REMARK # 1 134 V N 127.29 -REMARK # 1 134 V CA 61.49 -REMARK # 1 134 V HA 4.30 -REMARK # 1 134 V CB 34.59 -REMARK # 1 134 V C 174.11 -REMARK # 1 138 L N 119.03 -REMARK # 1 138 L CA 54.44 -REMARK # 1 138 L HA 4.41 -REMARK # 1 138 L CB 42.85 -REMARK # 1 138 L C 175.44 -REMARK # 1 139 I N 122.10 -REMARK # 1 139 I CA 61.03 -REMARK # 1 139 I HA 4.65 -REMARK # 1 139 I CB 38.81 -REMARK # 1 139 I C 174.98 -REMARK # 1 169 S N 117.40 -REMARK # 1 169 S CA 60.92 -REMARK # 1 169 S HA 4.27 -REMARK # 1 169 S CB 63.23 -REMARK # 1 169 S C 175.07 -REMARK # 1 170 A N 123.72 -REMARK # 1 170 A CA 51.99 -REMARK # 1 170 A HA 4.43 -REMARK # 1 170 A CB 19.48 -REMARK # 1 170 A C 175.99 -REMARK # 1 171 F N 125.63 -REMARK # 1 171 F CA 58.58 -REMARK # 1 171 F CB 40.19 -REMARK # 1 171 F C 179.76 - -DATA FIRST_RESID 1 -DATA SEQUENCE VDKRESYTKE DLLASGRGEL FGAKGPQLPA PNMLMMDRVV KMTETGGNFD -DATA SEQUENCE KGYVEAELDI NPDLWFFGCH FIGDPVMPGC LGLDAMWQLV GFYLGWLGGE -DATA SEQUENCE GKGRALGVGE VKFTGQVLPT AKKVTYRIHF KRIVNRRLIM GLADGEVLVD -DATA SEQUENCE GRLIYTASDL KVGLFQDTSA F - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 6 S N 108.299 - 6 S CA 56.930 - 6 S HA 4.390 - 6 S CB 65.750 - 6 S C 171.990 - 7 Y N 117.609 - 7 Y CA 58.470 - 7 Y HA 5.020 - 7 Y CB 43.400 - 7 Y C 176.370 - 8 T N 117.619 - 8 T CA 60.620 - 8 T HA 4.560 - 8 T CB 72.730 - 8 T C 175.520 - 9 K N 123.559 - 9 K CA 60.500 - 9 K HA 4.090 - 9 K CB 32.100 - 9 K C 178.900 - 10 E N 117.689 - 10 E CA 60.930 - 10 E HA 3.970 - 10 E CB 28.990 - 10 E C 180.510 - 11 D N 121.879 - 11 D CA 57.650 - 11 D HA 4.560 - 11 D CB 42.110 - 11 D C 178.400 - 12 L N 121.119 - 12 L CA 57.610 - 12 L HA 3.870 - 12 L CB 39.560 - 12 L C 181.730 - 13 L N 123.749 - 13 L CA 57.530 - 13 L HA 4.370 - 13 L CB 40.810 - 13 L C 180.750 - 14 A N 125.369 - 14 A CA 55.730 - 14 A HA 4.010 - 14 A CB 17.660 - 14 A C 181.350 - 15 S N 115.349 - 15 S CA 60.730 - 15 S HA 4.280 - 15 S CB 62.560 - 15 S C 179.300 - 16 G N 107.919 - 16 G CA 47.220 - 16 G HA2 4.870 - 16 G HA3 4.220 - 16 G C 176.480 - 17 R N 117.479 - 17 R CA 56.750 - 17 R HA 4.400 - 17 R CB 31.960 - 17 R C 176.660 - 18 G N 108.309 - 18 G CA 45.740 - 18 G HA2 4.130 - 18 G HA3 4.030 - 18 G C 175.120 - 19 E N 116.029 - 19 E CA 56.500 - 19 E HA 4.240 - 19 E CB 31.190 - 19 E C 177.140 - 20 L N 121.849 - 20 L CA 57.300 - 20 L HA 4.410 - 20 L CB 43.350 - 20 L C 177.750 - 25 G N 106.919 - 25 G CA 44.620 - 25 G HA2 3.740 - 25 G HA3 3.600 - 25 G C 177.400 - 26 P CA 63.760 - 26 P HA 4.590 - 26 P CB 31.880 - 26 P C 176.150 - 27 Q N 120.039 - 27 Q CA 54.780 - 27 Q HA 4.370 - 27 Q CB 34.770 - 27 Q C 175.710 - 28 L N 119.909 - 28 L CA 53.060 - 28 L HA 4.860 - 28 L CB 42.340 - 28 L C 173.600 - 29 P CA 63.020 - 29 P HA 4.810 - 29 P CB 33.000 - 29 P C 175.510 - 30 A N 124.509 - 30 A CA 49.720 - 30 A HA 4.880 - 30 A CB 18.160 - 30 A C 175.760 - 31 P CA 61.560 - 31 P HA 4.860 - 31 P CB 31.470 - 31 P C 178.710 - 32 N N 123.299 - 32 N CA 56.040 - 32 N HA 4.960 - 32 N CB 38.420 - 32 N C 174.670 - 33 M N 119.749 - 33 M CA 53.380 - 33 M HA 5.350 - 33 M CB 32.400 - 33 M C 176.020 - 34 L N 122.779 - 34 L CA 56.450 - 34 L HA 4.230 - 34 L CB 40.930 - 34 L C 177.630 - 35 M N 129.349 - 35 M CA 53.290 - 35 M HA 5.340 - 35 M CB 32.100 - 35 M C 174.120 - 36 M N 112.829 - 36 M CA 55.780 - 36 M HA 4.710 - 36 M CB 33.400 - 36 M C 172.600 - 37 D N 119.489 - 37 D CA 55.940 - 37 D HA 5.010 - 37 D CB 45.650 - 37 D C 174.470 - 38 R N 109.689 - 38 R CA 55.280 - 38 R HA 4.530 - 38 R CB 32.410 - 38 R C 175.240 - 39 V N 123.049 - 39 V CA 63.280 - 39 V HA 4.350 - 39 V CB 33.950 - 39 V C 176.160 - 40 V N 123.759 - 40 V CA 63.250 - 40 V HA 4.250 - 40 V CB 32.930 - 40 V C 175.740 - 41 K N 120.819 - 41 K CA 57.430 - 41 K HA 4.750 - 41 K CB 36.540 - 41 K C 174.470 - 42 M N 126.509 - 42 M CA 56.120 - 42 M HA 5.160 - 42 M CB 36.240 - 42 M C 174.500 - 43 T N 113.429 - 43 T CA 60.360 - 43 T HA 5.170 - 43 T CB 72.180 - 43 T C 175.340 - 44 E N 124.889 - 44 E CA 58.670 - 44 E HA 4.870 - 44 E CB 31.460 - 44 E C 176.260 - 45 T N 107.899 - 45 T CA 59.850 - 45 T HA 4.440 - 45 T CB 70.020 - 45 T C 174.160 - 46 G N 107.409 - 46 G CA 45.020 - 46 G HA2 4.280 - 46 G HA3 4.030 - 46 G C 175.110 - 47 G N 103.919 - 47 G CA 45.270 - 47 G HA2 4.800 - 47 G HA3 4.000 - 47 G C 176.920 - 48 N N 121.459 - 48 N CA 55.670 - 48 N HA 4.090 - 48 N CB 37.360 - 48 N C 176.240 - 49 F N 116.749 - 49 F CA 56.810 - 49 F HA 4.780 - 49 F CB 38.190 - 49 F C 175.240 - 50 D N 119.339 - 50 D CA 56.160 - 50 D HA 4.280 - 50 D CB 41.210 - 50 D C 175.890 - 51 K N 116.969 - 51 K CA 54.650 - 51 K HA 4.810 - 51 K CB 33.590 - 51 K C 174.880 - 52 G N 108.549 - 52 G CA 45.480 - 52 G HA2 4.820 - 52 G HA3 3.490 - 52 G C 174.490 - 53 Y N 125.879 - 53 Y CA 56.880 - 53 Y HA 5.650 - 53 Y CB 43.560 - 53 Y C 173.440 - 54 V N 123.749 - 54 V CA 59.900 - 54 V HA 4.710 - 54 V CB 35.880 - 54 V C 172.200 - 55 E N 126.209 - 55 E CA 54.260 - 55 E HA 5.530 - 55 E CB 34.400 - 55 E C 175.370 - 56 A N 130.269 - 56 A CA 50.980 - 56 A HA 5.210 - 56 A CB 26.390 - 56 A C 174.580 - 57 E N 116.279 - 57 E CA 54.150 - 57 E HA 5.840 - 57 E CB 36.360 - 57 E C 175.240 - 58 L N 126.599 - 58 L CA 54.650 - 58 L HA 4.590 - 58 L CB 46.550 - 58 L C 174.110 - 59 D N 130.269 - 59 D CA 54.910 - 59 D HA 4.890 - 59 D CB 40.510 - 59 D C 175.380 - 60 I N 124.209 - 60 I CA 58.430 - 60 I HA 4.240 - 60 I CB 35.630 - 60 I C 174.860 - 61 N N 120.849 - 61 N CA 51.550 - 61 N HA 4.570 - 61 N CB 40.880 - 62 P CA 64.840 - 62 P HA 4.110 - 62 P CB 32.490 - 62 P C 175.770 - 63 D N 115.589 - 63 D CA 54.220 - 63 D HA 4.660 - 63 D CB 41.470 - 63 D C 176.710 - 64 L N 121.799 - 64 L CA 56.430 - 64 L HA 4.080 - 64 L CB 41.510 - 64 L C 181.890 - 65 W N 122.249 - 65 W CA 59.400 - 65 W HA 4.050 - 65 W CB 27.900 - 65 W C 177.500 - 66 F CA 57.180 - 66 F HA 4.240 - 66 F CB 35.890 - 66 F C 175.960 - 67 F N 120.949 - 67 F CA 59.190 - 67 F HA 4.550 - 67 F CB 38.100 - 67 F C 177.470 - 68 G N 103.649 - 68 G CA 46.460 - 68 G HA2 3.980 - 68 G HA3 3.780 - 68 G C 173.980 - 69 C N 109.689 - 69 C CA 54.640 - 69 C HA 4.890 - 69 C CB 31.220 - 69 C C 172.400 - 70 H N 124.639 - 70 H CA 52.310 - 70 H HA 4.210 - 70 H CB 28.250 - 70 H C 171.730 - 71 F N 123.729 - 71 F CA 59.150 - 71 F HA 4.090 - 71 F CB 42.060 - 71 F C 177.140 - 72 I N 126.489 - 72 I CA 65.130 - 72 I HA 3.710 - 72 I CB 36.800 - 72 I C 178.610 - 74 D N 119.969 - 74 D CA 53.330 - 74 D HA 4.900 - 74 D CB 41.860 - 76 V N 123.069 - 76 V CA 61.120 - 76 V HA 4.830 - 76 V CB 32.850 - 76 V C 173.910 - 80 C N 117.229 - 80 C CA 60.000 - 80 C HA 4.340 - 80 C CB 27.250 - 80 C C 175.110 - 81 L N 124.909 - 81 L CA 56.980 - 81 L HA 4.350 - 81 L CB 40.860 - 81 L C 178.530 - 83 L N 120.889 - 83 L CA 57.970 - 83 L HA 3.890 - 83 L CB 42.200 - 83 L C 178.010 - 84 D N 119.959 - 84 D CA 59.380 - 84 D HA 4.990 - 84 D CB 43.710 - 84 D C 178.660 - 85 A N 119.559 - 85 A CA 55.390 - 85 A HA 3.520 - 85 A CB 18.400 - 85 A C 180.150 - 86 M N 114.389 - 86 M CA 60.700 - 86 M HA 3.760 - 86 M CB 33.890 - 86 M C 177.990 - 87 W N 120.519 - 87 W CA 63.230 - 87 W HA 4.310 - 87 W CB 28.390 - 87 W C 180.220 - 88 Q N 119.059 - 88 Q CA 58.360 - 88 Q HA 3.760 - 88 Q CB 27.100 - 88 Q C 180.450 - 89 L N 120.479 - 89 L CA 58.030 - 89 L HA 4.010 - 89 L CB 42.890 - 89 L C 178.760 - 90 V N 120.889 - 90 V CA 67.370 - 90 V HA 3.870 - 90 V CB 31.630 - 90 V C 178.360 - 91 G N 105.859 - 91 G CA 48.080 - 91 G HA2 3.920 - 91 G HA3 3.550 - 91 G C 174.660 - 92 F N 123.349 - 92 F CA 61.910 - 92 F HA 4.200 - 92 F CB 40.810 - 92 F C 177.450 - 93 Y N 121.839 - 93 Y CA 62.020 - 93 Y HA 3.860 - 93 Y CB 40.190 - 93 Y C 177.090 - 94 L N 116.849 - 94 L CA 58.250 - 94 L HA 3.840 - 94 L CB 41.980 - 94 L C 180.730 - 96 W N 131.209 - 96 W CA 60.980 - 96 W HA 3.190 - 96 W CB 29.070 - 96 W C 176.550 - 97 L N 114.879 - 97 L CA 55.340 - 97 L HA 3.560 - 97 L CB 42.950 - 97 L C 177.820 - 98 G N 107.009 - 98 G CA 44.370 - 98 G HA2 4.170 - 98 G HA3 3.270 - 98 G C 174.890 - 99 G N 110.009 - 99 G CA 46.190 - 99 G HA2 3.000 - 99 G HA3 3.740 - 99 G C 172.160 - 100 E N 123.529 - 100 E CA 55.210 - 100 E HA 4.490 - 100 E CB 32.350 - 100 E C 174.410 - 101 G N 110.579 - 101 G CA 43.130 - 101 G HA2 3.910 - 101 G HA3 3.490 - 101 G C 170.740 - 102 K N 115.369 - 102 K CA 53.820 - 102 K HA 4.250 - 102 K CB 32.900 - 102 K C 178.320 - 103 G N 110.949 - 103 G CA 45.700 - 103 G HA2 4.550 - 103 G HA3 3.340 - 103 G C 175.340 - 104 R N 120.999 - 104 R CA 54.040 - 104 R HA 4.580 - 104 R CB 34.170 - 104 R C 175.580 - 105 A N 126.839 - 105 A CA 53.480 - 105 A HA 4.060 - 105 A CB 16.700 - 105 A C 176.650 - 106 L N 119.599 - 106 L CA 54.780 - 106 L HA 5.200 - 106 L CB 43.970 - 106 L C 178.370 - 107 G N 106.259 - 107 G CA 45.620 - 107 G HA2 4.920 - 107 G HA3 3.280 - 107 G C 172.020 - 108 V N 122.579 - 108 V CA 61.020 - 108 V HA 5.130 - 108 V CB 34.210 - 108 V C 171.800 - 109 G N 117.429 - 109 G CA 46.570 - 109 G HA2 4.280 - 109 G HA3 3.720 - 109 G C 172.260 - 110 E N 118.089 - 110 E CA 57.560 - 110 E HA 4.460 - 110 E CB 31.830 - 110 E C 176.610 - 111 V N 127.619 - 111 V CA 60.710 - 111 V HA 4.900 - 111 V CB 35.770 - 111 V C 175.580 - 112 K N 127.479 - 112 K CA 55.890 - 112 K HA 4.700 - 112 K CB 35.660 - 112 K C 174.930 - 113 F N 124.369 - 113 F CA 54.420 - 113 F HA 5.550 - 113 F CB 38.680 - 113 F C 175.780 - 114 T N 114.169 - 114 T CA 60.720 - 114 T HA 4.720 - 114 T CB 69.150 - 114 T C 173.740 - 115 G N 109.739 - 115 G CA 44.880 - 115 G HA2 3.620 - 115 G HA3 3.110 - 115 G C 170.740 - 116 Q N 115.809 - 116 Q CA 53.630 - 116 Q HA 4.840 - 116 Q CB 32.640 - 116 Q C 173.700 - 117 V N 121.919 - 117 V CA 62.020 - 117 V HA 4.000 - 117 V CB 32.600 - 117 V C 174.550 - 118 L N 128.889 - 118 L CA 52.740 - 118 L HA 4.850 - 118 L CB 43.030 - 118 L C 176.510 - 119 P CA 64.190 - 119 P HA 3.470 - 119 P CB 31.330 - 119 P C 174.870 - 120 T N 103.219 - 120 T CA 60.970 - 120 T HA 4.010 - 120 T CB 69.010 - 120 T C 175.340 - 121 A N 127.369 - 121 A CA 52.290 - 121 A HA 4.310 - 121 A CB 20.740 - 121 A C 175.240 - 122 K N 117.259 - 122 K CA 57.030 - 122 K HA 4.870 - 122 K CB 33.760 - 122 K C 179.560 - 123 K N 125.869 - 123 K CA 56.850 - 123 K HA 5.020 - 123 K CB 36.730 - 123 K C 174.810 - 124 V N 130.869 - 124 V CA 60.910 - 124 V HA 4.740 - 124 V CB 34.610 - 124 V C 172.310 - 125 T N 125.219 - 125 T CA 62.120 - 125 T HA 4.870 - 125 T CB 71.880 - 125 T C 174.830 - 126 Y N 125.149 - 126 Y CA 55.730 - 126 Y HA 5.280 - 126 Y CB 41.490 - 126 Y C 175.550 - 127 R N 121.709 - 127 R CA 55.640 - 127 R HA 5.070 - 127 R CB 33.340 - 127 R C 174.170 - 128 I N 123.359 - 128 I CA 57.500 - 128 I HA 4.700 - 128 I CB 38.110 - 128 I C 173.440 - 129 H N 125.509 - 129 H CA 54.210 - 129 H HA 5.180 - 129 H CB 33.130 - 129 H C 176.020 - 130 F N 124.739 - 130 F CA 62.160 - 130 F HA 3.930 - 130 F CB 40.130 - 130 F C 175.310 - 131 K N 120.689 - 131 K CA 57.460 - 131 K HA 4.250 - 131 K CB 35.260 - 131 K C 175.900 - 132 R N 116.479 - 132 R CA 56.950 - 132 R HA 4.540 - 132 R CB 33.800 - 132 R C 173.620 - 133 I N 125.829 - 133 I CA 60.580 - 133 I HA 4.940 - 133 I CB 40.270 - 133 I C 175.720 - 140 M N 125.649 - 140 M CA 54.290 - 140 M HA 5.370 - 140 M CB 37.400 - 140 M C 174.490 - 141 G N 110.539 - 141 G CA 44.930 - 141 G HA2 5.240 - 141 G HA3 3.380 - 141 G C 170.080 - 142 L N 124.059 - 142 L CA 53.420 - 142 L HA 5.790 - 142 L CB 46.770 - 142 L C 176.430 - 143 A N 126.979 - 143 A CA 51.360 - 143 A HA 4.740 - 143 A CB 25.280 - 143 A C 174.350 - 144 D N 120.809 - 144 D CA 53.300 - 144 D HA 5.610 - 144 D CB 43.300 - 144 D C 176.090 - 145 G N 107.589 - 145 G CA 45.490 - 145 G HA2 5.670 - 145 G HA3 4.020 - 145 G C 173.110 - 146 E N 123.279 - 146 E CA 54.960 - 146 E HA 5.110 - 146 E CB 35.150 - 146 E C 174.840 - 147 V N 120.059 - 147 V CA 61.440 - 147 V HA 4.970 - 147 V CB 33.770 - 147 V C 174.730 - 148 L N 128.469 - 148 L CA 54.220 - 148 L HA 5.280 - 148 L CB 44.530 - 148 L C 175.330 - 149 V N 120.059 - 149 V CA 58.200 - 149 V HA 4.970 - 149 V CB 34.710 - 149 V C 174.570 - 150 D N 131.239 - 150 D CA 56.490 - 150 D HA 4.260 - 150 D CB 40.500 - 150 D C 176.310 - 151 G N 101.859 - 151 G CA 45.690 - 151 G HA2 4.180 - 151 G HA3 3.440 - 151 G C 173.350 - 152 R N 124.009 - 152 R CA 54.860 - 152 R HA 4.530 - 152 R CB 32.320 - 152 R C 175.410 - 153 L N 130.749 - 153 L CA 57.520 - 153 L HA 4.190 - 153 L CB 42.110 - 153 L C 176.700 - 154 I N 120.029 - 154 I CA 62.430 - 154 I HA 4.690 - 154 I CB 42.290 - 154 I C 175.700 - 155 Y N 120.619 - 155 Y CA 53.530 - 155 Y HA 6.410 - 155 Y CB 41.720 - 155 Y C 176.330 - 156 T N 111.059 - 156 T CA 60.440 - 156 T HA 5.040 - 156 T CB 71.910 - 156 T C 173.010 - 157 A N 124.199 - 157 A CA 50.650 - 157 A HA 5.270 - 157 A CB 22.810 - 157 A C 175.490 - 158 S N 120.049 - 158 S CA 56.320 - 158 S HA 5.140 - 158 S CB 65.150 - 158 S C 174.040 - 159 D N 121.909 - 159 D CA 57.010 - 159 D HA 4.070 - 159 D CB 38.760 - 159 D C 177.760 - 160 L N 119.789 - 160 L CA 57.340 - 160 L HA 4.320 - 160 L CB 44.760 - 160 L C 177.310 - 161 K N 122.609 - 161 K CA 55.700 - 161 K HA 5.720 - 161 K CB 37.090 - 161 K C 176.400 - 162 V N 126.819 - 162 V CA 61.670 - 162 V HA 4.580 - 162 V CB 37.260 - 162 V C 173.400 - 163 G N 113.209 - 163 G CA 44.140 - 163 G HA2 5.360 - 163 G HA3 3.230 - 163 G C 171.180 - 164 L N 117.819 - 164 L CA 52.870 - 164 L HA 4.870 - 164 L CB 42.590 - 164 L C 176.730 - 165 F N 122.329 - 165 F CA 57.490 - 165 F HA 4.500 - 165 F CB 41.350 - -S2 -6 0.814087849589 S -7 0.816845022222 Y -8 0.83938920664 T -9 0.874717010018 K -10 0.910226084279 E -11 0.913328553688 D -12 0.904540535076 L -13 0.88882885961 L -14 0.88391506859 A -15 0.864180307019 S -16 0.818154138209 G -17 0.716915220706 R -18 0.671987943761 G -19 0.663021832639 E -20 0.707158334501 L -25 0.858683292012 G -26 0.780801031082 P -27 0.740115730458 Q -28 0.727935425299 L -29 0.765785882296 P -30 0.796068676756 A -31 0.82964302626 P -32 0.831949979155 N -33 0.846727331602 M -34 0.847336960219 L -35 0.877312652791 M -36 0.873910136421 M -37 0.857755983408 D -38 0.805352371447 R -39 0.77075108727 V -40 0.771379407059 V -41 0.810120498045 K -42 0.845359908206 M -43 0.846426489145 T -44 0.809977122425 E -45 0.788744987472 T -46 0.784235162015 G -47 0.812509443557 G -48 0.835943134489 N -49 0.85255953461 F -50 0.860144962918 D -51 0.872013624451 K -52 0.887057847363 G -53 0.905841446209 Y -54 0.917684688013 V -55 0.925787418219 E -56 0.924662180111 A -57 0.913908580204 E -58 0.886723150608 L -59 0.850247168892 D -60 0.813941799137 I -61 0.782890488546 N -62 0.781951907224 P -63 0.798466057754 D -64 0.819340960895 L -65 0.806107759231 W -66 0.760835531964 F -67 0.767200562457 F -68 0.79813143245 G -69 0.866932749422 C -70 0.882261917217 H -71 0.881416237525 F -72 0.873704383369 I -74 0.861839443541 D -76 0.872819389775 V -80 0.700159914342 C -81 0.699095380289 L -83 0.838943412181 L -84 0.905326209373 D -85 0.922666789684 A -86 0.92966881533 M -87 0.923572225347 W -88 0.910337612035 Q -89 0.886809653893 L -90 0.875958968937 V -91 0.873027125646 G -92 0.887100799433 F -93 0.899490238992 Y -94 0.916370635624 L -96 0.908839212659 W -97 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- 5 I N 123.01 - 5 I H 9.42 - 5 I C 174.56 - 5 I CA 58.99 - 5 I CB 39.02 - 6 P C 178.48 - 6 P CA 62.90 - 6 P CB 32.69 - 7 R N 125.54 - 7 R H 8.41 - 7 R C 177.42 - 7 R CA 60.52 - 7 R CB 29.28 - 8 E N 115.52 - 8 E H 9.43 - 8 E C 179.81 - 8 E CA 60.24 - 8 E CB 29.09 - 9 E N 118.78 - 9 E H 7.23 - 9 E C 178.73 - 9 E CA 58.88 - 9 E CB 30.57 - 10 M N 120.04 - 10 M H 7.88 - 10 M C 179.25 - 10 M CA 56.98 - 10 M CB 31.68 - 11 L N 119.05 - 11 L H 8.85 - 11 L C 179.80 - 11 L CA 58.33 - 11 L CB 41.76 - 12 Q N 118.48 - 12 Q H 7.08 - 12 Q C 179.18 - 12 Q CA 58.90 - 12 Q CB 29.98 - 13 M N 119.82 - 13 M H 8.39 - 13 M C 176.93 - 13 M CA 59.45 - 13 M CB 34.62 - 14 Q N 118.36 - 14 Q H 8.88 - 14 Q C 176.08 - 14 Q CA 59.59 - 14 Q CB 29.44 - 15 D N 117.84 - 15 D H 7.60 - 15 D C 178.18 - 15 D CA 57.83 - 15 D CB 40.79 - 16 I N 118.41 - 16 I H 7.17 - 16 I C 177.66 - 16 I CA 65.23 - 16 I CB 37.94 - 17 V N 116.77 - 17 V H 7.37 - 17 V C 177.24 - 17 V CA 67.22 - 17 V CB 32.02 - 18 L N 116.22 - 18 L H 8.82 - 18 L C 180.47 - 18 L CA 58.55 - 18 L CB 40.13 - 19 N N 116.22 - 19 N H 8.20 - 19 N C 178.41 - 19 N CA 56.30 - 19 N CB 38.44 - 20 E N 117.27 - 20 E H 8.18 - 20 E C 179.91 - 20 E CA 58.63 - 20 E CB 28.68 - 21 V N 117.84 - 21 V H 8.23 - 21 V C 176.66 - 21 V CA 67.38 - 21 V CB 31.48 - 22 K N 117.71 - 22 K H 7.60 - 22 K C 178.52 - 22 K CA 58.60 - 22 K CB 31.98 - 23 K N 115.81 - 23 K H 7.32 - 23 K C 178.85 - 23 K CA 58.72 - 23 K CB 32.45 - 24 L N 118.89 - 24 L H 7.36 - 24 L C 178.09 - 24 L CA 57.23 - 24 L CB 43.26 - 25 D N 114.60 - 25 D H 7.80 - 25 D C 175.92 - 25 D CA 52.59 - 25 D CB 42.87 - 26 P C 177.06 - 26 P CA 64.06 - 26 P CB 32.37 - 27 E N 115.53 - 27 E H 8.60 - 27 E C 178.71 - 27 E CA 56.37 - 27 E CB 29.28 - 28 Y N 115.72 - 28 Y H 7.56 - 28 Y C 177.56 - 28 Y CA 60.26 - 28 Y CB 40.87 - 29 I N 119.79 - 29 I H 8.15 - 29 I C 174.04 - 29 I CA 61.38 - 29 I CB 39.90 - 30 A N 127.72 - 30 A H 8.63 - 30 A C 175.64 - 30 A CA 49.94 - 30 A CB 21.96 - 31 T N 115.10 - 31 T H 8.49 - 31 T C 173.47 - 31 T CA 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8.11 - 46 M C 172.84 - 46 M CA 55.13 - 46 M CB 34.62 - 47 D N 129.13 - 47 D H 9.32 - 47 D C 174.53 - 47 D CA 52.66 - 47 D CB 41.98 - 48 V N 123.64 - 48 V H 9.00 - 48 V C 174.07 - 48 V CA 61.49 - 48 V CB 33.77 - 49 L N 129.10 - 49 L H 8.96 - 49 L C 176.06 - 49 L CA 54.94 - 49 L CB 42.41 - 50 L N 133.32 - 50 L H 10.11 - 50 L C 174.00 - 50 L CA 53.41 - 50 L CB 48.01 - 51 T N 117.94 - 51 T H 9.02 - 51 T C 171.65 - 51 T CA 61.34 - 51 T CB 69.38 - 52 H N 122.75 - 52 H H 8.76 - 52 H C 173.62 - 52 H CA 55.28 - 52 H CB 36.70 - 53 P C 176.93 - 53 P CA 64.53 - 54 N N 118.12 - 54 N H 11.01 - 54 N C 175.18 - 54 N CA 53.78 - 54 N CB 38.24 - 55 F N 122.58 - 55 F H 8.49 - 55 F C 172.65 - 55 F CA 54.95 - 55 F CB 39.90 - 56 T N 116.12 - 56 T H 8.32 - 56 T C 175.59 - 56 T CA 60.30 - 56 T CB 72.13 - 57 S C 175.10 - 57 S CA 61.23 - 62 Q N 120.74 - 62 Q H 7.95 - 62 Q C 173.25 - 62 Q CA 53.20 - 62 Q CB 29.98 - 64 K C 177.92 - 64 K CA 58.48 - 64 K CB 31.61 - 65 L N 116.21 - 65 L H 7.55 - 65 L C 180.41 - 65 L CA 57.15 - 65 L CB 43.06 - 66 L N 117.98 - 66 L H 7.71 - 66 L C 177.89 - 66 L CA 56.34 - 66 L CB 41.83 - 67 H N 119.67 - 67 H H 8.39 - 67 H C 177.23 - 67 H CA 59.30 - 67 H CB 31.11 - 68 R N 115.51 - 68 R H 8.48 - 68 R C 179.16 - 68 R CA 59.30 - 68 R CB 30.48 - 69 V N 118.34 - 69 V H 6.67 - 69 V C 176.75 - 69 V CA 66.14 - 69 V CB 31.84 - 70 V N 119.21 - 70 V H 7.51 - 70 V C 177.36 - 70 V CA 66.72 - 70 V CB 31.64 - 71 E N 116.80 - 71 E H 8.50 - 71 E C 179.72 - 71 E CA 58.73 - 71 E CB 29.21 - 72 Q N 120.24 - 72 Q H 7.58 - 72 Q C 177.75 - 72 Q CA 57.98 - 72 Q CB 27.62 - 73 L N 116.64 - 73 L H 8.02 - 73 L C 180.36 - 73 L CA 56.91 - 73 L CB 40.91 - 74 Q N 121.23 - 74 Q H 8.46 - 74 Q C 179.99 - 74 Q CA 58.85 - 74 Q CB 28.82 - 75 K N 125.20 - 75 K H 8.36 - 75 K C 179.23 - 75 K CA 60.02 - 75 K CB 31.80 - 76 V N 108.08 - 76 V H 7.44 - 76 V C 175.04 - 76 V CA 61.23 - 76 V CB 30.52 - 77 R N 114.73 - 77 R H 7.82 - 77 R C 174.15 - 77 R CA 57.24 - 77 R CB 26.00 - 78 F N 117.13 - 78 F H 7.89 - 78 F C 175.87 - 78 F CA 59.02 - 78 F CB 40.48 - 79 I N 114.68 - 79 I H 6.74 - 79 I C 176.31 - 79 I CA 60.66 - 79 I CB 38.52 - 80 T N 119.66 - 80 T H 9.01 - 80 T C 174.92 - 80 T CA 62.20 - 80 T CB 68.88 - 81 D N 119.05 - 81 D H 7.66 - 81 D C 174.72 - 81 D CA 54.08 - 81 D CB 44.34 - 82 T N 117.92 - 82 T H 8.79 - 82 T C 173.25 - 82 T CA 62.83 - 82 T CB 71.32 - 83 L N 126.68 - 83 L H 8.81 - 83 L C 177.12 - 83 L CA 56.05 - 83 L CB 41.55 - 84 S N 111.67 - 84 S H 7.95 - 84 S C 172.14 - 84 S CA 57.88 - 84 S CB 64.32 - 85 K N 128.26 - 85 K H 8.95 - 85 K C 174.55 - 85 K CA 55.91 - 85 K CB 34.08 - 86 G N 113.74 - 86 G H 8.11 - 86 G C 173.52 - 86 G CA 44.23 - 87 E N 118.79 - 87 E H 8.73 - 87 E C 177.17 - 87 E CA 59.45 - 87 E CB 30.55 - 88 T N 101.65 - 88 T H 8.30 - 88 T C 174.05 - 88 T CA 61.01 - 88 T CB 70.54 - 89 K N 122.93 - 89 K H 7.26 - 89 K C 173.81 - 89 K CA 56.13 - 89 K CB 35.47 - 90 F N 128.55 - 90 F H 9.56 - 90 F C 173.21 - 90 F CA 56.15 - 90 F CB 42.84 - 91 M N 124.91 - 91 M H 8.30 - 91 M C 175.09 - 91 M CA 54.12 - 91 M CB 36.23 - 92 G N 111.19 - 92 G H 9.16 - 92 G C 170.75 - 92 G CA 46.15 - 93 V N 123.85 - 93 V H 8.53 - 93 V C 174.13 - 93 V CA 60.30 - 93 V CB 35.51 - 94 C N 122.16 - 94 C H 9.74 - 94 C C 171.60 - 94 C CA 54.52 - 94 C CB 33.37 - 95 Q N 118.40 - 95 Q H 8.15 - 95 Q C 174.44 - 95 Q CA 54.63 - 95 Q CB 33.27 - 96 L N 128.06 - 96 L H 9.10 - 96 L C 173.98 - 96 L CA 53.20 - 96 L CB 41.33 - 101 D N 118.92 - 101 D H 8.40 - 101 D C 176.26 - 101 D CA 55.41 - 101 D CB 40.91 - 102 E N 118.49 - 102 E H 8.12 - 102 E C 175.98 - 102 E CA 56.59 - 102 E CB 30.30 - 103 N N 118.91 - 103 N H 8.18 - 103 N C 174.46 - 103 N CA 52.97 - 103 N CB 39.79 - 105 Y N 123.66 - 105 Y H 8.98 - 105 Y C 174.40 - 105 Y CA 57.52 - 105 Y CB 38.16 - 106 P C 175.96 - 106 P CA 62.15 - 106 P CB 32.77 - 107 H N 118.64 - 107 H H 8.35 - 107 H C 176.11 - 107 H CA 57.20 - 107 H CB 30.09 - 108 R N 121.59 - 108 R H 9.63 - 108 R C 175.66 - 108 R CA 52.23 - 108 R CB 32.73 - 109 R N 122.15 - 109 R H 8.71 - 109 R C 174.13 - 109 R CA 55.84 - 109 R CB 29.59 - 110 I N 118.55 - 110 I H 7.96 - 110 I C 171.92 - 110 I CA 57.52 - 110 I CB 41.76 - 111 D N 128.02 - 111 D H 8.88 - 111 D C 175.44 - 111 D CA 52.17 - 111 D CB 43.30 - 112 I N 118.63 - 112 I H 9.27 - 112 I C 174.53 - 112 I CA 60.09 - 112 I CB 41.05 - 113 R N 125.76 - 113 R H 8.83 - 113 R C 173.78 - 113 R CA 54.34 - 113 R CB 33.15 - 114 L N 126.43 - 114 L H 8.98 - 114 L C 174.69 - 114 L CA 53.90 - 114 L CB 44.27 - 115 I N 128.54 - 115 I H 9.19 - 115 I C 173.15 - 115 I CA 57.22 - 115 I CB 42.41 - 116 P C 178.56 - 116 P CA 62.62 - 117 K N 125.85 - 117 K H 9.43 - 117 K C 178.48 - 117 K CA 60.35 - 117 K CB 31.68 - 118 D N 112.69 - 118 D H 9.34 - 118 D C 176.63 - 118 D CA 54.73 - 118 D CB 39.09 - 119 Q N 118.23 - 119 Q H 8.00 - 119 Q C 176.86 - 119 Q CA 55.88 - 119 Q CB 29.71 - 120 Y N 120.85 - 120 Y H 7.52 - 120 Y C 176.41 - 120 Y CA 62.38 - 120 Y CB 39.90 - 121 Y N 115.06 - 121 Y H 7.72 - 121 Y C 178.25 - 121 Y CA 63.99 - 121 Y CB 37.16 - 122 C N 120.20 - 122 C H 9.24 - 122 C C 177.89 - 122 C CA 64.91 - 122 C CB 26.59 - 123 G N 110.72 - 123 G H 7.64 - 123 G C 174.79 - 123 G CA 47.87 - 124 V N 124.21 - 124 V H 8.85 - 124 V C 179.15 - 124 V CA 66.22 - 124 V CB 32.49 - 125 L N 123.30 - 125 L H 8.44 - 125 L C 180.16 - 125 L CA 59.20 - 125 L CB 42.98 - 126 Y N 120.75 - 126 Y H 8.17 - 126 Y C 179.53 - 126 Y CA 61.63 - 126 Y CB 38.55 - 127 F N 113.68 - 127 F H 9.22 - 127 F C 178.38 - 127 F CA 61.26 - 127 F CB 37.27 - 128 T N 119.82 - 128 T H 7.93 - 128 T C 172.79 - 128 T CA 66.78 - 128 T CB 68.57 - 129 G N 107.05 - 129 G H 7.06 - 129 G C 175.24 - 129 G CA 43.23 - 130 S N 115.22 - 130 S H 7.48 - 130 S CA 59.53 - 130 S CB 66.73 - 131 D C 178.93 - 131 D CA 57.85 - 131 D CB 40.72 - 132 I N 120.60 - 132 I H 7.99 - 132 I C 177.55 - 132 I CA 63.77 - 132 I CB 37.59 - 133 F N 122.73 - 133 F H 7.73 - 133 F C 177.13 - 133 F CA 62.02 - 133 F CB 38.85 - 134 N N 117.35 - 134 N H 8.59 - 134 N C 178.38 - 134 N CA 55.88 - 134 N CB 38.05 - 135 K N 120.61 - 135 K H 7.74 - 135 K C 179.55 - 135 K CA 59.85 - 135 K CB 32.07 - 136 N N 120.77 - 136 N H 8.47 - 136 N C 178.55 - 136 N CA 55.58 - 136 N CB 37.47 - 137 M N 124.02 - 137 M H 9.18 - 137 M C 177.79 - 137 M CA 59.22 - 137 M CB 30.84 - 138 R N 118.12 - 138 R H 8.20 - 138 R C 179.16 - 138 R CA 59.98 - 138 R CB 30.02 - 139 A N 121.38 - 139 A H 7.84 - 139 A C 180.48 - 139 A CA 54.98 - 139 A CB 18.02 - 140 H N 118.92 - 140 H H 7.78 - 140 H C 176.91 - 140 H CA 59.60 - 140 H CB 29.59 - 141 A N 119.25 - 141 A H 8.45 - 141 A C 179.65 - 141 A CA 55.55 - 141 A CB 18.14 - 142 L N 118.69 - 142 L H 7.80 - 142 L C 181.64 - 142 L CA 58.16 - 142 L CB 41.98 - 145 G N 105.96 - 145 G H 7.81 - 145 G C 173.53 - 145 G CA 45.65 - 146 F N 119.82 - 146 F H 8.63 - 146 F C 173.59 - 146 F CA 56.77 - 146 F CB 43.34 - 147 T N 112.38 - 147 T H 9.05 - 147 T C 173.45 - 147 T CA 58.45 - 147 T CB 70.46 - 148 I N 129.52 - 148 I H 8.13 - 148 I C 174.36 - 148 I CA 59.80 - 148 I CB 41.67 - 149 N N 126.75 - 149 N H 8.57 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-85 0.820102656366 K -86 0.815979752111 G -87 0.821199984619 E -88 0.835571301548 T -89 0.86921620877 K -90 0.893328286473 F -91 0.901920409478 M -92 0.91331349003 G -93 0.91729837919 V -94 0.916145323935 C -95 0.876413395026 Q -96 0.830535987871 L -101 0.774429147499 D -102 0.674096466491 E -103 0.649825596151 N -105 0.75276841359 Y -106 0.804456332974 P -107 0.83903706006 H -108 0.875692861958 R -109 0.887499274449 R -110 0.903056058676 I -111 0.891529276888 D -112 0.889682525715 I -113 0.885790812222 R -114 0.891762112574 L -115 0.898694458218 I -116 0.899572832192 P -117 0.89192406929 K -118 0.874817447405 D -119 0.875518613943 Q -120 0.897940315782 Y -121 0.925672276506 Y -122 0.935950905727 C -123 0.926052464329 G -124 0.92242606318 V -125 0.920926730803 L -126 0.926102721472 Y -127 0.924236241683 F -128 0.916455438866 T -129 0.911736624915 G -130 0.907338463744 S -131 0.911031401056 D -132 0.903337068285 I -133 0.903767374085 F -134 0.900246400648 N -135 0.904745735022 K -136 0.905281490807 N -137 0.908912870541 M -138 0.914745121116 R -139 0.915783614632 A -140 0.91706381358 H -141 0.908734132712 A -142 0.902036939337 L -145 0.856600155794 G -146 0.871581162949 F -147 0.876513596858 T -148 0.880503036989 I -149 0.867478405834 N -150 0.871913199482 E -151 0.878298875563 Y -152 0.896466586231 T -153 0.89271126778 I -154 0.858109198351 R -155 0.812300660567 P -165 0.581992856418 P -166 0.673832258626 L -167 0.763729704419 P -168 0.841305933524 V -169 0.883852867984 D -170 0.899798929978 S -171 0.918365767101 E -172 0.922796253401 Q -173 0.932722321542 D -174 0.936079292795 I -175 0.939972253441 F -176 0.936549582848 D -177 0.914765678202 Y -178 0.900950015847 I -179 0.857839463027 Q -180 0.844531126513 W -181 0.819494596475 R -182 0.843180710514 Y -185 0.840330338481 P -186 0.826292822401 K -187 0.813577535961 D -188 0.802042424556 R -189 0.78962617005 S -190 0.785231764271 E - -pH -5.00 diff --git a/train_model/shifts/endonucleaseV.tab b/train_model/shifts/endonucleaseV.tab deleted file mode 100644 index 7ab5fb8..0000000 --- a/train_model/shifts/endonucleaseV.tab +++ /dev/null @@ -1,867 +0,0 @@ -REMARK SHIFT outlier: 132 Y CB, SPARTA prediction error 5.4197 ppm - -DATA SEQUENCE MTRINLTLVS ELADQHLMAE YRELPRVFGA VRKHVANGKR VRDFKISPTF -DATA SEQUENCE ILGAGHVTFF YDKLEFLRKR QIELIAECLK RGFNIKDTTV QDISDIPQEF -DATA SEQUENCE RGDYIPHEAS IAISQARLDE KIAQRPTWYK YYGKAIYA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %-4s %8.2f - - 2 T CA 63.41 - 2 T CB 70.78 - 2 T C 171.21 - 3 R N 130.38 - 3 R H 8.25 - 3 R CA 54.64 - 3 R HA 4.59 - 3 R CB 31.78 - 3 R C 173.03 - 4 I N 132.26 - 4 I H 11.49 - 4 I CA 58.80 - 4 I CB 36.72 - 4 I C 176.67 - 5 N N 125.60 - 5 N H 9.07 - 5 N CA 51.62 - 5 N HA 4.61 - 5 N CB 41.59 - 5 N C 172.17 - 6 L N 110.89 - 6 L H 7.75 - 6 L CA 52.73 - 6 L HA 3.82 - 6 L CB 45.11 - 6 L C 177.58 - 7 T N 109.69 - 7 T H 7.00 - 7 T CA 61.48 - 7 T HA 4.07 - 7 T CB 69.46 - 7 T C 174.71 - 8 L N 121.15 - 8 L H 8.30 - 8 L CA 56.02 - 8 L HA 4.21 - 8 L CB 41.74 - 8 L C 180.33 - 9 V N 128.13 - 9 V H 9.06 - 9 V CA 65.95 - 9 V HA 3.60 - 9 V CB 31.20 - 9 V C 177.72 - 10 S N 110.96 - 10 S H 8.02 - 10 S CA 60.47 - 10 S HA 4.07 - 10 S C 175.17 - 11 E N 119.70 - 11 E H 7.42 - 11 E CA 55.97 - 11 E HA 4.44 - 11 E CB 30.90 - 11 E C 176.14 - 12 L N 122.46 - 12 L H 7.41 - 12 L CA 55.73 - 12 L HA 4.45 - 12 L CB 44.17 - 12 L C 178.67 - 13 A N 125.86 - 13 A H 10.38 - 13 A CA 53.65 - 13 A CB 19.17 - 13 A C 178.85 - 14 D N 125.15 - 14 D H 10.44 - 14 D CA 59.10 - 14 D HA 4.36 - 14 D CB 40.64 - 14 D C 178.53 - 15 Q N 115.18 - 15 Q H 9.28 - 15 Q CA 61.08 - 15 Q HA 3.95 - 15 Q CB 27.00 - 15 Q C 180.32 - 16 H N 119.98 - 16 H H 7.19 - 16 H CA 58.37 - 16 H CB 32.86 - 16 H C 178.03 - 17 L N 125.23 - 17 L H 9.05 - 17 L CA 58.67 - 17 L HA 4.26 - 17 L CB 40.95 - 17 L C 177.17 - 18 M N 116.11 - 18 M H 8.24 - 18 M CA 57.42 - 18 M HA 4.42 - 18 M CB 31.56 - 18 M C 178.41 - 19 A N 119.72 - 19 A H 7.58 - 19 A CA 55.47 - 19 A HA 4.23 - 19 A CB 18.08 - 19 A C 178.32 - 20 E N 121.54 - 20 E H 7.98 - 20 E CA 60.90 - 20 E HA 4.24 - 20 E CB 28.93 - 20 E C 178.54 - 21 Y N 118.82 - 21 Y H 8.42 - 21 Y CA 61.01 - 21 Y HA 4.26 - 21 Y CB 38.79 - 21 Y C 177.38 - 22 R N 117.22 - 22 R H 7.73 - 22 R CA 58.63 - 22 R HA 3.73 - 22 R CB 31.08 - 22 R C 178.44 - 23 E N 118.71 - 23 E H 8.55 - 23 E CA 58.49 - 23 E HA 3.56 - 23 E CB 31.01 - 23 E C 177.81 - 24 L N 123.10 - 24 L H 8.89 - 24 L CA 61.60 - 24 L HA 3.90 - 24 L CB 39.70 - 25 P CA 65.42 - 25 P CB 31.17 - 25 P C 178.65 - 26 R N 118.34 - 26 R H 8.05 - 26 R CA 58.09 - 26 R HA 4.46 - 26 R CB 28.42 - 26 R C 179.22 - 27 V N 119.17 - 27 V H 8.18 - 27 V CA 66.89 - 27 V HA 3.51 - 27 V CB 31.06 - 27 V C 177.48 - 28 F N 116.35 - 28 F H 6.38 - 28 F CA 59.36 - 28 F HA 4.19 - 28 F CB 38.09 - 28 F C 178.13 - 29 G N 103.47 - 29 G H 7.47 - 29 G CA 47.60 - 29 G HA3 3.76 - 29 G HA2 3.93 - 29 G C 176.29 - 30 A N 125.71 - 30 A H 7.88 - 30 A CA 54.86 - 30 A HA 3.94 - 30 A CB 17.86 - 30 A C 179.87 - 31 V N 118.30 - 31 V H 7.86 - 31 V CA 67.56 - 31 V HA 2.96 - 31 V CB 30.90 - 31 V C 177.36 - 32 R N 119.15 - 32 R H 8.17 - 32 R CA 61.62 - 32 R HA 4.21 - 32 R CB 29.92 - 32 R C 179.31 - 33 K N 120.70 - 33 K H 7.52 - 33 K CA 59.66 - 33 K HA 3.94 - 33 K CB 31.44 - 33 K C 178.88 - 34 H N 120.00 - 34 H H 7.76 - 34 H CA 59.80 - 34 H HA 4.72 - 34 H CB 30.81 - 34 H C 179.56 - 35 V N 122.96 - 35 V H 8.97 - 35 V CA 66.21 - 35 V HA 3.89 - 35 V CB 31.64 - 35 V C 180.97 - 36 A N 125.82 - 36 A H 8.04 - 36 A CA 54.97 - 36 A HA 4.22 - 36 A CB 17.65 - 36 A C 178.63 - 37 N N 116.08 - 37 N H 7.55 - 37 N CA 53.17 - 37 N HA 4.72 - 37 N CB 39.89 - 37 N C 175.53 - 38 G N 108.81 - 38 G H 8.16 - 38 G CA 46.41 - 38 G HA3 3.86 - 38 G HA2 4.20 - 38 G C 174.99 - 39 K N 119.65 - 39 K H 8.08 - 39 K CA 55.42 - 39 K HA 4.45 - 39 K CB 33.17 - 39 K C 175.50 - 40 R N 121.52 - 40 R H 9.24 - 40 R CA 53.62 - 40 R CB 32.71 - 40 R C 177.53 - 41 V N 124.27 - 41 V H 8.44 - 41 V CA 67.63 - 41 V HA 3.54 - 41 V CB 31.16 - 41 V C 178.11 - 42 R N 115.43 - 42 R H 7.95 - 42 R CA 57.11 - 42 R HA 4.29 - 42 R CB 28.80 - 42 R C 176.33 - 43 D N 120.10 - 43 D H 7.93 - 43 D CA 56.20 - 43 D HA 4.34 - 43 D CB 41.73 - 43 D C 175.10 - 44 F N 118.95 - 44 F H 7.63 - 44 F CA 57.94 - 44 F HA 4.56 - 44 F CB 41.86 - 44 F C 174.37 - 45 K N 124.48 - 45 K H 8.68 - 45 K CA 55.12 - 45 K HA 4.35 - 45 K CB 30.23 - 45 K C 174.89 - 46 I N 128.14 - 46 I H 8.11 - 46 I CA 61.71 - 46 I HA 3.66 - 46 I CB 38.40 - 46 I C 176.59 - 47 S N 125.32 - 47 S H 8.58 - 47 S CA 56.68 - 47 S HA 4.56 - 47 S CB 64.31 - 48 P CA 64.45 - 48 P CB 32.04 - 48 P C 176.44 - 49 T N 109.01 - 49 T H 7.30 - 49 T CA 59.34 - 49 T CB 71.96 - 49 T C 172.57 - 50 F N 127.16 - 50 F H 8.04 - 50 F CA 60.46 - 50 F HA 3.93 - 50 F CB 38.92 - 50 F C 173.33 - 51 I N 121.81 - 51 I H 5.28 - 51 I CA 58.85 - 51 I HA 4.09 - 51 I CB 41.60 - 51 I C 174.07 - 52 L N 120.02 - 52 L H 8.21 - 52 L CA 54.68 - 52 L HA 4.08 - 52 L CB 43.34 - 52 L C 177.43 - 53 G N 109.23 - 53 G H 7.91 - 53 G CA 44.93 - 53 G HA3 3.80 - 53 G HA2 3.94 - 53 G C 173.71 - 54 A N 127.97 - 54 A H 8.56 - 54 A CA 54.79 - 54 A HA 4.64 - 54 A CB 18.08 - 54 A C 178.99 - 55 G N 111.21 - 55 G H 8.84 - 55 G CA 45.79 - 55 G HA3 3.84 - 55 G HA2 4.09 - 55 G C 174.91 - 56 H N 123.13 - 56 H H 8.28 - 56 H CA 60.78 - 56 H HA 3.91 - 56 H CB 30.37 - 56 H C 174.67 - 57 V N 115.42 - 57 V H 8.11 - 57 V CA 67.20 - 57 V HA 3.55 - 57 V CB 31.15 - 57 V C 177.91 - 58 T N 114.61 - 58 T H 7.24 - 58 T CA 64.57 - 58 T HA 2.14 - 58 T CB 68.82 - 58 T C 175.13 - 59 F N 119.73 - 59 F H 7.50 - 59 F CA 60.72 - 59 F HA 3.87 - 59 F CB 38.91 - 59 F C 174.27 - 60 F N 111.13 - 60 F H 7.66 - 60 F CA 59.65 - 60 F HA 4.01 - 60 F CB 39.89 - 60 F C 176.66 - 61 Y N 121.05 - 61 Y H 8.25 - 61 Y CA 58.76 - 61 Y CB 36.62 - 61 Y C 174.10 - 62 D N 109.88 - 62 D H 7.30 - 62 D CA 52.70 - 62 D HA 4.25 - 62 D CB 40.61 - 62 D C 176.61 - 63 K N 121.79 - 63 K H 7.92 - 63 K CA 55.34 - 63 K HA 4.34 - 63 K CB 33.34 - 63 K C 178.95 - 64 L N 115.95 - 64 L H 8.59 - 64 L CA 59.10 - 64 L HA 4.28 - 64 L CB 42.05 - 64 L C 179.40 - 65 E N 119.18 - 65 E H 8.06 - 65 E CA 58.31 - 65 E CB 28.56 - 65 E C 178.58 - 66 F N 121.84 - 66 F H 7.46 - 66 F CA 62.15 - 66 F HA 4.46 - 66 F CB 39.45 - 66 F C 178.44 - 67 L N 117.80 - 67 L H 7.89 - 67 L CA 57.75 - 67 L HA 3.85 - 67 L CB 41.07 - 67 L C 177.86 - 68 R N 122.78 - 68 R H 8.72 - 68 R CA 60.78 - 68 R HA 3.98 - 68 R CB 30.37 - 68 R C 177.64 - 69 K N 116.36 - 69 K H 7.86 - 69 K CA 60.58 - 69 K HA 3.87 - 69 K CB 32.07 - 69 K C 179.70 - 70 R N 122.36 - 70 R H 7.99 - 70 R CA 59.84 - 70 R HA 3.90 - 70 R CB 31.92 - 70 R C 177.93 - 71 Q N 122.70 - 71 Q H 8.94 - 71 Q CA 59.52 - 71 Q HA 4.24 - 71 Q CB 27.07 - 71 Q C 178.51 - 72 I N 119.06 - 72 I H 7.64 - 72 I CA 66.40 - 72 I HA 3.53 - 72 I CB 38.30 - 72 I C 179.28 - 73 E N 119.36 - 73 E H 7.25 - 73 E CA 59.55 - 73 E HA 4.11 - 73 E CB 30.11 - 73 E C 180.11 - 74 L N 123.47 - 74 L H 9.17 - 74 L CA 58.94 - 74 L HA 3.93 - 74 L CB 42.44 - 74 L C 179.45 - 75 I N 120.80 - 75 I H 8.68 - 75 I CA 66.51 - 75 I CB 38.86 - 75 I C 177.36 - 76 A N 119.62 - 76 A H 7.57 - 76 A CA 55.51 - 76 A HA 3.98 - 76 A CB 18.08 - 76 A C 180.87 - 77 E N 121.30 - 77 E H 8.26 - 77 E CA 58.56 - 77 E HA 4.07 - 77 E CB 28.51 - 77 E C 178.17 - 78 C N 119.26 - 78 C H 8.36 - 78 C CA 65.11 - 78 C CB 27.33 - 78 C C 177.21 - 79 L N 118.11 - 79 L H 7.89 - 79 L CA 57.87 - 79 L HA 3.98 - 79 L CB 40.66 - 79 L C 181.54 - 80 K N 125.01 - 80 K H 8.14 - 80 K CA 59.85 - 80 K HA 3.90 - 80 K CB 32.52 - 80 K C 178.45 - 81 R N 115.14 - 81 R H 7.12 - 81 R CA 56.56 - 81 R HA 3.60 - 81 R CB 28.95 - 81 R C 175.56 - 82 G N 107.37 - 82 G H 7.59 - 82 G CA 45.89 - 82 G HA3 3.63 - 82 G HA2 3.90 - 82 G C 174.88 - 83 F N 119.57 - 83 F H 7.72 - 83 F CA 54.53 - 83 F HA 4.67 - 83 F CB 37.83 - 83 F C 176.17 - 92 D N 123.65 - 92 D H 8.32 - 92 D CA 54.29 - 92 D HA 4.44 - 92 D CB 41.44 - 92 D C 176.81 - 93 I N 119.37 - 93 I H 8.23 - 93 I CA 60.62 - 93 I HA 4.44 - 93 I CB 38.02 - 93 I C 176.57 - 94 S N 118.52 - 94 S H 8.45 - 94 S CA 61.84 - 94 S CB 63.62 - 94 S C 173.82 - 95 D N 118.66 - 95 D H 8.93 - 95 D CA 54.38 - 95 D HA 4.31 - 95 D CB 40.19 - 95 D C 176.09 - 96 I N 125.88 - 96 I H 7.70 - 96 I CA 59.44 - 96 I HA 4.15 - 96 I CB 39.07 - 97 P CA 64.64 - 97 P CB 33.10 - 97 P C 176.83 - 98 Q N 124.05 - 98 Q H 8.84 - 98 Q CA 59.61 - 98 Q CB 28.75 - 98 Q C 178.43 - 99 E N 118.05 - 99 E H 8.98 - 99 E CA 58.60 - 99 E HA 4.19 - 99 E CB 28.28 - 99 E C 176.66 - 100 F N 116.76 - 100 F H 7.95 - 100 F CA 59.95 - 100 F CB 39.87 - 100 F C 178.83 - 101 R N 121.98 - 101 R H 7.92 - 101 R CA 56.03 - 101 R CB 29.11 - 101 R C 174.68 - 102 G N 107.72 - 102 G H 7.12 - 102 G CA 45.25 - 102 G HA3 4.08 - 102 G HA2 4.37 - 102 G C 174.25 - 103 D N 123.05 - 103 D H 8.74 - 103 D CA 52.88 - 103 D HA 5.04 - 103 D CB 44.09 - 103 D C 174.95 - 104 Y N 121.45 - 104 Y H 9.37 - 104 Y CA 57.41 - 104 Y HA 4.70 - 104 Y CB 41.10 - 104 Y C 172.17 - 105 I N 129.31 - 105 I H 8.07 - 105 I CA 57.48 - 105 I HA 4.21 - 105 I CB 38.22 - 106 P CA 62.17 - 106 P CB 32.28 - 106 P C 176.41 - 107 H N 121.15 - 107 H H 8.10 - 107 H CA 56.36 - 107 H HA 4.59 - 107 H CB 31.47 - 107 H C 176.74 - 108 E N 125.50 - 108 E H 9.02 - 108 E CA 60.82 - 108 E HA 4.59 - 108 E CB 29.32 - 108 E C 178.98 - 109 A N 123.72 - 109 A H 9.85 - 109 A CA 55.49 - 109 A HA 4.22 - 109 A CB 18.34 - 109 A C 180.98 - 110 S N 116.09 - 110 S H 7.58 - 110 S CA 61.83 - 110 S HA 4.40 - 110 S C 175.41 - 111 I N 123.41 - 111 I H 7.76 - 111 I CA 66.27 - 111 I HA 3.88 - 111 I CB 37.80 - 111 I C 177.47 - 112 A N 120.90 - 112 A H 7.96 - 112 A CA 55.46 - 112 A HA 4.22 - 112 A CB 17.77 - 112 A C 181.34 - 113 I N 120.75 - 113 I H 7.52 - 113 I CA 65.14 - 113 I CB 38.02 - 113 I C 178.42 - 114 S N 115.94 - 114 S H 7.65 - 114 S CA 61.55 - 114 S HA 4.20 - 114 S CB 63.74 - 114 S C 178.03 - 115 Q N 120.38 - 115 Q H 9.11 - 115 Q CA 58.23 - 115 Q HA 3.82 - 115 Q CB 29.26 - 115 Q C 177.32 - 116 A N 120.97 - 116 A H 8.24 - 116 A CA 55.18 - 116 A HA 4.21 - 116 A CB 17.83 - 116 A C 180.38 - 117 R N 118.81 - 117 R H 7.31 - 117 R CA 58.04 - 117 R HA 4.20 - 117 R CB 28.72 - 117 R C 178.03 - 118 L N 119.80 - 118 L H 7.12 - 118 L CA 58.39 - 118 L HA 3.59 - 118 L CB 40.01 - 118 L C 179.41 - 119 D N 119.99 - 119 D H 8.69 - 119 D CA 57.77 - 119 D HA 4.18 - 119 D CB 40.25 - 119 D C 179.62 - 120 E N 122.83 - 120 E H 8.18 - 120 E CA 59.23 - 120 E HA 4.03 - 120 E CB 29.58 - 120 E C 179.19 - 121 K N 118.93 - 121 K H 7.70 - 121 K CA 58.36 - 121 K HA 4.06 - 121 K CB 31.06 - 121 K C 180.32 - 122 I N 122.15 - 122 I H 7.95 - 122 I CA 64.87 - 122 I HA 3.39 - 122 I CB 37.14 - 122 I C 177.87 - 123 A N 118.74 - 123 A H 7.78 - 123 A CA 54.24 - 123 A HA 4.08 - 123 A CB 18.18 - 123 A C 179.63 - 124 Q N 115.68 - 124 Q H 7.41 - 124 Q CA 57.93 - 124 Q HA 4.16 - 124 Q CB 29.49 - 124 Q C 177.80 - 125 R N 115.82 - 125 R H 7.59 - 125 R CA 54.51 - 125 R HA 4.73 - 125 R CB 31.18 - 126 P CA 66.71 - 126 P CB 31.97 - 126 P C 178.32 - 127 T N 105.59 - 127 T H 7.86 - 127 T CA 62.93 - 127 T HA 4.36 - 127 T CB 69.88 - 127 T C 174.47 - 128 W N 123.59 - 128 W H 8.02 - 128 W CA 59.86 - 128 W HA 4.33 - 128 W C 177.47 - 129 Y N 115.79 - 129 Y H 6.90 - 129 Y CA 60.91 - 129 Y HA 3.89 - 129 Y CB 41.60 - 129 Y C 174.50 - 130 K N 120.36 - 130 K H 8.73 - 130 K CA 53.87 - 130 K HA 4.45 - 130 K CB 38.09 - 130 K C 174.55 - 131 Y N 123.01 - 131 Y H 9.40 - 131 Y CA 58.82 - 131 Y HA 4.73 - 131 Y CB 42.12 - 131 Y C 176.69 - 132 Y N 134.23 - 132 Y H 11.37 - 132 Y CA 60.14 - 132 Y C 177.60 - 133 G N 104.06 - 133 G H 9.95 - 133 G CA 46.37 - 133 G HA3 3.48 - 133 G HA2 4.19 - 133 G C 173.95 - 134 K N 121.47 - 134 K H 7.80 - 134 K CA 55.02 - 134 K HA 4.66 - 134 K CB 34.33 - 134 K C 176.56 - 135 A N 131.23 - 135 A H 9.13 - 135 A CA 52.44 - 135 A CB 17.05 - 135 A C 177.95 - 136 I N 115.57 - 136 I H 6.93 - 136 I CA 62.52 - 136 I HA 4.26 - 136 I CB 38.30 - 136 I C 176.86 - 137 Y N 124.12 - 137 Y H 8.99 - 137 Y CA 58.92 - 137 Y HA 4.46 - 137 Y CB 38.29 - 137 Y C 174.32 - -S2 -2 0.893410302851 T -3 0.892598754022 R -4 0.895503508588 I -5 0.879107323287 N -6 0.860196041318 L -7 0.841879848141 T -8 0.847358257947 L -9 0.850123394382 V -10 0.819206310213 S -11 0.769807116967 E -12 0.781072465305 L -13 0.833724479158 A -14 0.915952040396 D -15 0.923618575293 Q -16 0.901484571381 H -17 0.863294102153 L -18 0.850667042107 M -19 0.852355824181 A -20 0.873329404684 E -21 0.88142244836 Y -22 0.899935118267 R -23 0.909658792942 E -24 0.914476433461 L -25 0.898300242708 P -26 0.891349096373 R -27 0.88746547675 V -28 0.88843281739 F -29 0.887493506557 G -30 0.893391509471 A -31 0.906729151355 V -32 0.915729335566 R -33 0.918723490511 K -34 0.914627350623 H -35 0.888419283941 V -36 0.806193137348 A -37 0.715584154197 N -38 0.693698803923 G -39 0.741463492802 K -40 0.828088155576 R -41 0.867535165579 V -42 0.834951022455 R -43 0.809486191906 D -44 0.777335752285 F -45 0.767138931728 K -46 0.748028621354 I -47 0.753683059728 S -48 0.789752694521 P -49 0.842883702433 T -50 0.872279707668 F -51 0.842311516653 I -52 0.776217011087 L -53 0.723213037527 G -54 0.742352638899 A -55 0.802169505096 G -56 0.890391092716 H -57 0.91720296733 V -58 0.928268663536 T -59 0.904220249533 F -60 0.881881418374 F -61 0.849731979274 Y -62 0.846285601818 D -63 0.841490682795 K -64 0.859781328968 L -65 0.863934969718 E -66 0.875227374223 F -67 0.881775527394 L -68 0.89285032136 R -69 0.899245170323 K -70 0.900822893709 R -71 0.905699963321 Q -72 0.912779040006 I -73 0.914178303098 E -74 0.909479193186 L -75 0.901705063138 I -76 0.902773636408 A -77 0.905035142547 E -78 0.910895689568 C -79 0.906462785297 L -80 0.88112713974 K -81 0.846993608956 R -82 0.811786464906 G -83 0.80228182683 F -92 0.803395074812 D -93 0.791880310916 I -94 0.794886350976 S -95 0.780273879945 D -96 0.776431527076 I -97 0.782897395248 P -98 0.821226915408 Q -99 0.840247925776 E -100 0.838795734596 F -101 0.803202436371 R -102 0.789542308912 G -103 0.790750810234 D -104 0.806620661456 Y -105 0.803331968603 I -106 0.812644672674 P -107 0.839156399176 H -108 0.876074535637 E -109 0.884908434697 A -110 0.880739610418 S -111 0.880980827205 I -112 0.887466538426 A -113 0.888886607353 I -114 0.885843324534 S -115 0.870938591494 Q -116 0.87060951932 A -117 0.87944867468 R -118 0.90330946093 L -119 0.913625483635 D -120 0.909881033557 E -121 0.900575132028 K -122 0.891256246983 I -123 0.873103305646 A -124 0.855713362813 Q -125 0.829153179811 R -126 0.81780148907 P -127 0.817265405538 T -128 0.842750226053 W -129 0.867484251927 Y -130 0.884380856336 K -131 0.880919225367 Y -132 0.872281472015 Y -133 0.838407896147 G -134 0.802848160741 K -135 0.770413405643 A -136 0.756233102038 I -137 0.751522075684 Y - -pH -5.00 diff --git a/train_model/shifts/epsin_NTH.tab b/train_model/shifts/epsin_NTH.tab deleted file mode 100644 index 96b4f87..0000000 --- a/train_model/shifts/epsin_NTH.tab +++ /dev/null @@ -1,840 +0,0 @@ - -DATA SEQUENCE GSSRMSTSSL RRQMKNIVHN YSEAEIKVRE ATSNDPWGPS SSLMSEIADL -DATA SEQUENCE TYNVVAFSEI MSMIWKRLND HGKNWRHVYK AMTLMEYLIK TGSERVSQQC -DATA SEQUENCE KENMYAVQTL KDFQYVDRDG KDQGVNVREK AKQLVALLRD EDRLREER - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %-4s %8.2f - - 21 Y N 122.52 - 21 Y H 7.96 - 21 Y CA 57.13 - 21 Y HA 4.78 - 21 Y CB 39.73 - 21 Y C 177.07 - 22 S N 121.47 - 22 S H 9.59 - 22 S CA 56.82 - 22 S HA 4.55 - 22 S CB 65.21 - 22 S C 175.29 - 23 E N 122.28 - 23 E H 8.82 - 23 E CA 59.78 - 23 E HA 4.02 - 23 E CB 29.30 - 23 E C 179.36 - 24 A N 121.43 - 24 A H 8.57 - 24 A CA 55.39 - 24 A HA 3.76 - 24 A CB 18.16 - 24 A C 179.72 - 25 E N 117.55 - 25 E H 7.68 - 25 E CA 59.95 - 25 E HA 3.48 - 25 E CB 30.25 - 25 E C 179.66 - 26 I N 121.60 - 26 I H 8.53 - 26 I CA 64.82 - 26 I HA 3.38 - 26 I CB 37.38 - 26 I C 179.59 - 27 K N 120.65 - 27 K H 7.91 - 27 K CA 59.95 - 27 K HA 4.07 - 27 K CB 32.60 - 27 K C 179.45 - 28 V N 119.07 - 28 V H 7.89 - 28 V CA 66.61 - 28 V HA 3.34 - 28 V CB 30.86 - 28 V C 179.83 - 29 R N 124.11 - 29 R H 8.44 - 29 R CA 60.39 - 29 R HA 3.34 - 29 R CB 29.04 - 29 R C 179.09 - 30 E N 121.14 - 30 E H 8.17 - 30 E CA 59.00 - 30 E HA 4.01 - 30 E CB 29.04 - 30 E C 180.20 - 31 A N 121.07 - 31 A H 8.26 - 31 A CA 53.56 - 31 A HA 4.06 - 31 A CB 19.12 - 31 A C 176.57 - 32 T N 103.35 - 32 T H 7.11 - 32 T CA 58.91 - 32 T HA 4.46 - 32 T CB 68.61 - 32 T C 173.31 - 33 S N 116.27 - 33 S H 6.67 - 33 S CA 58.13 - 33 S HA 4.28 - 36 P CA 63.56 - 36 P HA 4.07 - 36 P CB 30.34 - 36 P C 176.44 - 37 W N 120.01 - 37 W H 7.49 - 37 W CA 56.29 - 37 W HA 4.82 - 37 W CB 29.94 - 37 W C 176.28 - 38 G N 108.24 - 38 G H 8.28 - 38 G CA 44.01 - 38 G HA2 3.39 - 38 G HA3 4.23 - 38 G C 172.59 - 42 S N 118.67 - 42 S H 8.17 - 42 S CA 61.13 - 42 S HA 4.20 - 42 S CB 61.91 - 43 L N 126.24 - 43 L H 7.42 - 43 L CA 57.31 - 43 L HA 4.26 - 43 L CB 41.56 - 43 L C 179.73 - 44 M N 117.24 - 44 M H 7.83 - 44 M CA 61.21 - 44 M HA 3.53 - 44 M CB 31.82 - 44 M C 178.33 - 45 S N 115.38 - 45 S H 8.08 - 45 S CA 61.60 - 45 S HA 4.40 - 45 S CB 62.87 - 45 S C 177.43 - 46 E N 123.02 - 46 E H 7.73 - 46 E CA 59.21 - 46 E HA 4.13 - 46 E CB 29.73 - 46 E C 175.98 - 47 I N 120.64 - 47 I H 7.96 - 47 I CA 65.47 - 47 I HA 3.53 - 47 I CB 37.44 - 47 I C 178.24 - 48 A N 123.25 - 48 A H 8.50 - 48 A CA 55.97 - 48 A HA 3.98 - 48 A CB 17.85 - 48 A C 182.15 - 49 D N 121.61 - 49 D H 8.23 - 49 D CA 57.82 - 49 D HA 4.71 - 49 D CB 40.26 - 49 D C 180.49 - 50 L N 121.41 - 50 L H 7.69 - 50 L CA 57.05 - 50 L HA 4.29 - 50 L CB 42.95 - 50 L C 179.54 - 51 T N 108.76 - 51 T H 7.83 - 51 T CA 65.11 - 51 T HA 4.00 - 51 T CB 69.91 - 51 T C 174.99 - 52 Y N 118.52 - 52 Y H 7.22 - 52 Y CA 60.07 - 52 Y HA 4.23 - 52 Y CB 37.82 - 52 Y C 175.72 - 53 N N 123.67 - 53 N H 7.94 - 53 N CA 52.28 - 53 N HA 5.01 - 53 N CB 40.17 - 53 N C 175.80 - 54 V N 125.66 - 54 V H 8.72 - 54 V CA 66.20 - 54 V HA 3.84 - 54 V CB 31.70 - 54 V C 178.33 - 55 V N 123.55 - 55 V H 7.73 - 55 V CA 65.83 - 55 V HA 3.85 - 55 V CB 31.73 - 55 V C 179.20 - 56 A N 124.25 - 56 A H 8.05 - 56 A CA 54.48 - 56 A HA 4.08 - 56 A CB 18.22 - 56 A C 180.28 - 57 F N 118.34 - 57 F H 9.17 - 57 F CA 62.55 - 57 F HA 3.73 - 57 F CB 38.51 - 57 F C 177.00 - 58 S N 114.30 - 58 S H 7.39 - 58 S CA 61.47 - 58 S HA 3.98 - 58 S CB 62.87 - 58 S C 177.97 - 59 E N 123.93 - 59 E H 7.44 - 59 E CA 58.64 - 59 E HA 4.06 - 59 E CB 29.97 - 59 E C 180.40 - 60 I N 121.86 - 60 I H 8.74 - 60 I CA 64.85 - 60 I HA 3.28 - 60 I CB 38.36 - 60 I C 178.04 - 61 M N 116.28 - 61 M H 7.95 - 61 M CA 55.62 - 61 M HA 3.93 - 61 M CB 27.99 - 61 M C 178.71 - 62 S N 113.07 - 62 S H 7.78 - 62 S CA 61.83 - 62 S HA 4.32 - 62 S CB 62.69 - 62 S C 178.19 - 63 M N 120.62 - 63 M H 7.48 - 63 M CA 56.30 - 63 M HA 4.52 - 63 M CB 31.04 - 63 M C 178.62 - 64 I N 122.52 - 64 I H 8.03 - 64 I CA 66.91 - 64 I HA 3.16 - 64 I CB 36.78 - 64 I C 182.15 - 65 W N 118.64 - 65 W H 8.21 - 65 W CA 59.69 - 65 W HA 4.57 - 65 W CB 29.21 - 65 W C 180.29 - 66 K N 119.59 - 66 K H 7.69 - 66 K CA 59.78 - 66 K HA 4.12 - 66 K CB 32.17 - 66 K C 181.18 - 67 R N 121.74 - 67 R H 8.05 - 67 R CA 57.69 - 67 R HA 3.96 - 67 R CB 30.25 - 67 R C 178.35 - 68 L N 116.83 - 68 L H 7.93 - 68 L CA 56.60 - 68 L HA 4.07 - 68 L CB 41.94 - 68 L C 177.20 - 69 N N 116.27 - 69 N H 7.37 - 69 N CA 52.47 - 69 N HA 5.01 - 69 N CB 39.60 - 69 N C 175.71 - 70 D N 121.92 - 70 D H 7.18 - 70 D CA 54.08 - 70 D HA 4.86 - 70 D CB 42.33 - 70 D C 175.08 - 71 H N 113.73 - 71 H H 8.76 - 71 H CA 54.87 - 71 H HA 5.10 - 71 H CB 32.50 - 71 H C 176.43 - 72 G N 110.93 - 72 G H 8.84 - 72 G CA 47.08 - 72 G HA2 3.84 - 72 G HA3 3.50 - 72 G C 174.61 - 73 K N 124.99 - 73 K H 8.58 - 73 K CA 58.04 - 73 K HA 3.83 - 73 K CB 31.66 - 73 K C 177.72 - 74 N N 120.08 - 74 N H 7.79 - 74 N CA 52.73 - 74 N HA 4.77 - 74 N CB 37.71 - 74 N C 176.61 - 75 W N 121.97 - 75 W H 7.91 - 75 W CA 60.17 - 75 W HA 3.98 - 75 W CB 27.56 - 75 W C 177.65 - 76 R N 124.57 - 76 R H 7.83 - 76 R CA 60.40 - 76 R HA 3.14 - 76 R CB 29.04 - 76 R C 179.43 - 77 H N 116.63 - 77 H H 7.49 - 77 H CA 56.56 - 77 H HA 4.65 - 77 H CB 29.51 - 77 H C 177.00 - 78 V N 118.58 - 78 V H 6.74 - 78 V CA 64.85 - 78 V HA 3.48 - 78 V CB 32.05 - 78 V C 178.89 - 79 Y N 119.94 - 79 Y H 8.26 - 79 Y CA 61.86 - 79 Y HA 3.93 - 79 Y CB 40.25 - 79 Y C 179.03 - 80 K N 119.18 - 80 K H 8.98 - 80 K CA 59.91 - 80 K HA 3.82 - 80 K CB 32.70 - 80 K C 179.23 - 81 A N 123.06 - 81 A H 7.83 - 81 A CA 55.68 - 81 A HA 3.77 - 81 A CB 17.48 - 81 A C 179.86 - 82 M N 118.21 - 82 M H 7.83 - 82 M CA 59.91 - 82 M HA 3.88 - 82 M CB 34.52 - 82 M C 178.57 - 83 T N 119.09 - 83 T H 7.84 - 83 T CA 66.68 - 83 T HA 3.79 - 83 T CB 68.05 - 83 T C 177.43 - 84 L N 124.49 - 84 L H 8.33 - 84 L CA 57.31 - 84 L HA 4.31 - 84 L CB 41.30 - 84 L C 178.35 - 85 M N 120.89 - 85 M H 8.56 - 85 M CA 60.37 - 85 M HA 3.49 - 85 M CB 33.21 - 85 M C 177.61 - 86 E N 119.42 - 86 E H 8.29 - 86 E CA 59.94 - 86 E HA 3.59 - 86 E CB 30.26 - 86 E C 177.67 - 87 Y N 120.33 - 87 Y H 7.56 - 87 Y CA 61.83 - 87 Y HA 3.98 - 87 Y CB 39.82 - 87 Y C 176.32 - 88 L N 120.37 - 88 L H 8.86 - 88 L CA 57.08 - 88 L HA 3.90 - 88 L CB 42.46 - 88 L C 180.31 - 89 I N 122.69 - 89 I H 8.74 - 89 I CA 65.11 - 89 I HA 3.52 - 89 I CB 37.82 - 89 I C 178.98 - 90 K N 117.77 - 90 K H 7.28 - 90 K CA 58.77 - 90 K HA 4.11 - 90 K CB 33.15 - 90 K C 179.21 - 91 T N 109.67 - 91 T H 7.80 - 91 T CA 62.51 - 91 T HA 4.47 - 91 T CB 70.69 - 91 T C 176.32 - 92 G N 112.45 - 92 G H 8.38 - 92 G CA 43.12 - 92 G HA2 4.34 - 92 G HA3 3.57 - 92 G C 172.66 - 93 S N 112.50 - 93 S H 7.28 - 93 S CA 57.59 - 93 S HA 3.82 - 93 S CB 63.30 - 93 S C 177.83 - 94 E N 130.96 - 94 E H 9.33 - 94 E CA 58.89 - 94 E HA 4.27 - 94 E CB 28.93 - 94 E C 177.68 - 95 R N 118.68 - 95 R H 7.83 - 95 R CA 58.34 - 95 R HA 3.98 - 95 R CB 30.36 - 95 R C 179.90 - 96 V N 120.13 - 96 V H 8.08 - 96 V CA 66.69 - 96 V HA 3.86 - 96 V CB 31.53 - 96 V C 178.87 - 97 S N 116.05 - 97 S H 7.74 - 97 S CA 62.46 - 97 S HA 3.86 - 97 S CB 62.30 - 97 S C 176.91 - 98 Q N 119.91 - 98 Q H 7.63 - 98 Q CA 59.14 - 98 Q HA 4.03 - 98 Q CB 28.04 - 98 Q C 179.25 - 99 Q N 119.75 - 99 Q H 8.13 - 99 Q CA 59.20 - 99 Q HA 4.26 - 99 Q CB 29.27 - 99 Q C 180.24 - 100 C N 119.69 - 100 C H 8.66 - 100 C CA 64.57 - 100 C HA 4.37 - 100 C CB 27.52 - 100 C C 176.95 - 101 K N 118.86 - 101 K H 8.21 - 101 K CA 60.18 - 101 K HA 3.97 - 101 K CB 32.01 - 101 K C 180.51 - 102 E N 120.23 - 102 E H 7.75 - 102 E CA 58.39 - 102 E HA 4.15 - 102 E CB 29.49 - 102 E C 177.88 - 103 N N 118.58 - 103 N H 7.49 - 103 N CA 51.78 - 103 N HA 4.98 - 103 N CB 38.86 - 103 N C 175.94 - 104 M N 120.39 - 104 M H 7.12 - 104 M CA 58.78 - 104 M HA 4.01 - 104 M CB 32.61 - 104 M C 178.71 - 105 Y N 120.89 - 105 Y H 8.55 - 105 Y CA 60.65 - 105 Y HA 4.29 - 105 Y CB 37.30 - 105 Y C 177.56 - 106 A N 122.81 - 106 A H 7.26 - 106 A CA 54.17 - 106 A HA 4.01 - 106 A CB 18.47 - 106 A C 179.75 - 107 V N 115.88 - 107 V H 7.28 - 107 V CA 64.39 - 107 V HA 3.92 - 107 V CB 32.08 - 107 V C 178.51 - 108 Q N 119.85 - 108 Q H 8.37 - 108 Q CA 59.17 - 108 Q HA 3.87 - 108 Q CB 28.62 - 108 Q C 180.20 - 109 T N 112.67 - 109 T H 7.76 - 109 T CA 64.39 - 109 T HA 4.10 - 109 T CB 68.93 - 109 T C 176.98 - 110 L N 123.32 - 110 L H 7.48 - 110 L CA 56.08 - 110 L HA 4.36 - 110 L CB 40.56 - 110 L C 175.95 - 111 K N 118.42 - 111 K H 7.57 - 111 K CA 59.08 - 111 K HA 4.15 - 111 K CB 31.66 - 111 K C 176.37 - 112 D N 116.86 - 112 D H 7.30 - 112 D CA 53.13 - 112 D HA 4.97 - 112 D CB 41.94 - 112 D C 176.55 - 113 F N 125.62 - 113 F H 7.43 - 113 F CA 59.95 - 113 F HA 4.16 - 113 F CB 41.16 - 113 F C 174.97 - 114 Q N 126.69 - 114 Q H 7.98 - 114 Q CA 53.73 - 114 Q HA 4.57 - 114 Q CB 32.11 - 114 Q C 176.87 - 115 Y N 121.65 - 115 Y H 9.36 - 115 Y CA 61.13 - 115 Y HA 4.41 - 115 Y CB 40.57 - 115 Y C 173.02 - 116 V N 133.71 - 116 V H 7.74 - 116 V CA 60.47 - 116 V HA 4.36 - 116 V CB 32.66 - 116 V C 175.24 - 117 D N 126.74 - 117 D H 8.23 - 117 D CA 52.69 - 117 D HA 4.22 - 117 D CB 42.16 - 117 D C 179.02 - 122 D N 125.88 - 122 D H 8.64 - 122 D CA 53.47 - 122 D HA 4.58 - 122 D CB 39.38 - 122 D C 176.71 - 123 Q N 125.61 - 123 Q H 7.75 - 123 Q CA 54.47 - 123 Q HA 4.41 - 123 Q CB 26.86 - 123 Q C 179.45 - 124 G N 110.36 - 124 G H 9.11 - 124 G CA 47.56 - 124 G HA2 3.96 - 124 G HA3 4.49 - 124 G C 176.30 - 125 V N 124.45 - 125 V H 8.10 - 125 V CA 64.82 - 125 V HA 3.72 - 125 V CB 31.30 - 125 V C 175.96 - 126 N N 118.38 - 126 N H 7.10 - 126 N CA 56.21 - 126 N HA 4.41 - 126 N CB 38.86 - 126 N C 178.85 - 127 V N 120.17 - 127 V H 7.05 - 127 V CA 66.04 - 127 V HA 3.60 - 127 V CB 31.99 - 127 V C 177.43 - 128 R N 119.89 - 128 R H 8.34 - 128 R CA 60.69 - 128 R HA 4.18 - 128 R CB 31.56 - 128 R C 180.64 - 129 E N 117.15 - 129 E H 8.36 - 129 E CA 58.87 - 129 E HA 4.08 - 129 E CB 29.12 - 129 E C 180.22 - 130 K N 121.95 - 130 K H 7.49 - 130 K CA 57.08 - 130 K HA 4.32 - 130 K CB 30.77 - 130 K C 178.69 - 131 A N 124.16 - 131 A H 8.68 - 131 A CA 55.52 - 131 A HA 3.97 - 131 A CB 17.99 - 131 A C 180.19 - 132 K N 117.52 - 132 K H 7.60 - 132 K CA 59.95 - 132 K HA 3.85 - 132 K CB 32.60 - 132 K C 178.11 - 133 Q N 120.33 - 133 Q H 7.51 - 133 Q CA 58.47 - 133 Q HA 4.11 - 133 Q CB 28.17 - 133 Q C 179.66 - 134 L N 124.23 - 134 L H 8.54 - 134 L CA 57.56 - 134 L HA 4.09 - 134 L CB 42.34 - 134 L C 179.32 - 135 V N 119.68 - 135 V H 8.40 - 135 V CA 67.17 - 135 V HA 3.49 - 135 V CB 31.38 - 135 V C 178.21 - 136 A N 121.28 - 136 A H 7.37 - 136 A CA 54.99 - 136 A HA 4.07 - 136 A CB 17.73 - 136 A C 180.85 - 137 L N 120.47 - 137 L H 7.71 - 137 L CA 57.43 - 137 L HA 4.19 - 137 L CB 42.17 - 137 L C 179.75 - 138 L N 119.27 - 138 L H 7.98 - 138 L CA 56.34 - 138 L HA 4.08 - 138 L CB 42.43 - 138 L C 178.60 - 139 R N 119.42 - 139 R H 7.93 - 139 R CA 57.08 - 139 R HA 4.21 - 139 R CB 30.60 - 139 R C 177.29 - 140 D N 121.86 - 140 D H 7.91 - 140 D CA 54.56 - 140 D HA 4.64 - 140 D CB 40.78 - 140 D C 177.33 - 141 E N 122.50 - 141 E H 8.33 - 141 E CA 57.39 - 141 E HA 4.20 - 141 E CB 30.08 - 141 E C 177.79 - 142 D N 121.69 - 142 D H 8.31 - 142 D CA 54.99 - 142 D HA 4.57 - 142 D CB 40.86 - 142 D C 177.59 - 143 R N 121.75 - 143 R H 7.97 - 143 R CA 56.69 - 143 R HA 4.23 - 143 R CB 30.25 - 143 R C 177.56 - 144 L N 122.89 - 144 L H 8.11 - 144 L CA 55.47 - 144 L HA 4.28 - 144 L CB 41.91 - 144 L C 178.42 - 145 R N 122.04 - 145 R H 8.03 - 145 R CA 56.21 - 145 R HA 4.31 - 145 R CB 30.60 - 145 R C 177.05 - 146 E N 122.68 - 146 E H 8.21 - 146 E CA 56.34 - 146 E HA 4.30 - 146 E CB 30.25 - 146 E C 177.09 - 147 E N 123.56 - 147 E H 8.31 - 147 E CA 56.34 - 147 E HA 4.33 - 147 E CB 30.01 - 147 E C 176.24 - 148 R N 128.70 - 148 R H 7.88 - 148 R CA 57.19 - 148 R HA 4.20 - 148 R CB 31.25 - -S2 -21 0.813546144544 Y -22 0.835936660461 S -23 0.8826798872 E -24 0.907802794479 A -25 0.92121447697 E -26 0.923085423858 I -27 0.924526055582 K -28 0.925546194325 V -29 0.917452222016 R -30 0.900312451419 E -31 0.87081402025 A -32 0.850326568654 T -33 0.816274629234 S -36 0.708429330381 P -37 0.707302275007 W -38 0.730492664952 G -42 0.861111663609 S -43 0.879893149999 L -44 0.895747900651 M -45 0.886738169315 S -46 0.885627553392 E -47 0.895061279066 I -48 0.906647856649 A -49 0.900247791394 D -50 0.86248892037 L -51 0.831734726859 T -52 0.822287286085 Y -53 0.841025780585 N -54 0.868104914326 V -55 0.88630334306 V -56 0.898379694367 A -57 0.907471814162 F -58 0.91128097948 S -59 0.909393097492 E -60 0.90458955328 I -61 0.892045583314 M -62 0.896979007481 S -63 0.901258534571 M -64 0.920959748069 I -65 0.908173862197 W -66 0.884561613795 K -67 0.832062010663 R -68 0.79367895762 L -69 0.776229580744 N -70 0.784807879624 D -71 0.805260861706 H -72 0.806580724723 G -73 0.814339541215 K -74 0.833905754055 N -75 0.870463989155 W -76 0.900407392492 R -77 0.905759714253 H -78 0.911416863446 V -79 0.911957816265 Y -80 0.913902146122 K -81 0.913598565052 A -82 0.906519425198 M -83 0.902046945033 T -84 0.889905295391 L -85 0.894855809324 M -86 0.894128757289 E -87 0.899418452382 Y -88 0.896829215608 L -89 0.890103299939 I -90 0.8716707113 K -91 0.852084852075 T -92 0.853741442101 G -93 0.870199609167 S -94 0.888026077179 E -95 0.897156403014 R -96 0.902313322989 V -97 0.908211165618 S -98 0.907822868544 Q -99 0.908910453502 Q -100 0.906687288971 C -101 0.896025137451 K -102 0.87740431964 E -103 0.862330838172 N -104 0.861891626039 M -105 0.859031304325 Y -106 0.867256540412 A -107 0.869434105807 V -108 0.874898312345 Q -109 0.844925352087 T -110 0.812283193072 L -111 0.799627331793 K -112 0.817096425969 D -113 0.84669039412 F -114 0.865530689577 Q -115 0.876426345006 Y -116 0.881810191368 V -117 0.885182458971 D -122 0.807255631879 D -123 0.841186392638 Q -124 0.864586596662 G -125 0.877181846961 V -126 0.894215817581 N -127 0.902322376861 V -128 0.902876372318 R -129 0.889122264155 E -130 0.873465942501 K -131 0.873399675865 A -132 0.874915112991 K -133 0.884201046641 Q -134 0.884889900285 L -135 0.889536661803 V -136 0.874573853439 A -137 0.822760336813 L -138 0.780087309618 L -139 0.752886752727 R -140 0.774327517711 D -141 0.773067874663 E -142 0.747390197582 D -143 0.613519903221 R -144 0.51504243498 L -145 0.431823238406 R -146 0.371014323377 E -147 0.319698175905 E -148 0.286322386617 R - -pH -5.00 diff --git a/train_model/shifts/epsps_complexed.tab b/train_model/shifts/epsps_complexed.tab deleted file mode 100644 index ddb44fc..0000000 --- a/train_model/shifts/epsps_complexed.tab +++ /dev/null @@ -1,1481 +0,0 @@ -REMARK SHIFT outlier: 198 K CA, SPARTA prediction error -8.5957 ppm -REMARK SHIFT outlier: 234 P CA, SPARTA prediction error 7.4607 ppm - -DATA SEQUENCE MESLTLQPIA RVDGTINLPG SKSVSNRALL LAALAHGKTV LTNLLDSDDV -DATA SEQUENCE RHMLNALTAL GVSYTLSADR TRCEIIGNGG PLHAEGALEL FLGNAGTAMR -DATA SEQUENCE PLAAALCLGS NDIVLTGEPR MKERPIGHLV DALRLGGAKI TYLEQENYPP -DATA SEQUENCE LRLQGGFTGG NVDVDGSVSS QFLTALLMTA PLAPEDTVIR IKGDLVSKPY -DATA SEQUENCE IDITLNLMKT FGVEIENQHY QQFVVKGGQS YQSPGTYLVE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %-4s %8.2f - - 3 S N 119.41 - 3 S H 8.48 - 3 S HA 4.28 - 3 S CA 61.55 - 3 S CB 65.67 - 3 S C 174.94 - 4 L N 129.90 - 4 L H 8.17 - 4 L HA 4.38 - 4 L CA 55.47 - 4 L CB 42.45 - 4 L C 174.91 - 5 T N 115.89 - 5 T H 8.32 - 5 T HA 4.29 - 5 T CA 61.70 - 5 T CB 69.85 - 5 T C 177.48 - 6 L N 125.49 - 6 L H 8.36 - 6 L HA 4.34 - 6 L CA 54.66 - 6 L CB 42.16 - 6 L C 176.90 - 7 Q N 123.07 - 7 Q H 8.48 - 7 Q HA 4.60 - 7 Q CA 53.20 - 7 Q CB 28.90 - 7 Q C 173.93 - 8 P HA 4.43 - 8 P CA 62.97 - 8 P CB 32.09 - 9 I N 121.89 - 9 I H 8.38 - 9 I HA 4.10 - 9 I CA 60.67 - 9 I CB 38.81 - 9 I C 175.91 - 10 A N 128.97 - 10 A H 8.52 - 10 A HA 4.35 - 10 A CA 51.85 - 10 A CB 19.30 - 10 A C 177.27 - 11 R N 121.86 - 11 R H 8.52 - 11 R HA 4.35 - 11 R CA 55.54 - 11 R CB 31.01 - 11 R C 176.52 - 12 V N 122.51 - 12 V H 8.52 - 12 V HA 4.12 - 12 V CA 61.92 - 12 V CB 32.63 - 12 V C 175.88 - 13 D N 124.42 - 13 D H 8.57 - 13 D HA 4.59 - 13 D CA 54.04 - 13 D CB 41.32 - 13 D C 176.69 - 14 G N 110.01 - 14 G H 8.54 - 14 G HA2 3.97 - 14 G HA3 3.97 - 14 G CA 45.28 - 14 G C 174.43 - 15 T N 114.84 - 15 T H 8.32 - 15 T HA 4.33 - 15 T CA 62.18 - 15 T CB 69.80 - 15 T C 174.49 - 16 I N 123.24 - 16 I H 8.28 - 16 I HA 4.13 - 16 I CA 60.71 - 16 I CB 38.77 - 16 I C 175.48 - 17 N N 129.27 - 17 N H 8.52 - 17 N HA 4.75 - 17 N CA 51.98 - 17 N CB 39.17 - 17 N C 174.48 - 18 L N 125.07 - 18 L H 8.45 - 18 L HA 4.60 - 18 L CA 52.81 - 18 L CB 41.66 - 18 L C 175.08 - 19 P CA 62.89 - 19 P CB 31.24 - 20 G N 109.77 - 20 G H 8.47 - 20 G HA2 3.99 - 20 G HA3 4.29 - 20 G CA 45.14 - 22 K N 121.25 - 22 K H 8.46 - 22 K HA 4.13 - 22 K CA 58.86 - 24 V N 120.72 - 24 V H 7.87 - 24 V HA 4.21 - 24 V CA 62.70 - 24 V CB 31.35 - 27 R N 118.83 - 27 R H 7.64 - 27 R HA 4.15 - 27 R CA 59.17 - 27 R CB 32.20 - 27 R C 176.72 - 28 A N 119.89 - 28 A H 8.62 - 28 A HA 4.94 - 28 A CA 54.72 - 28 A CB 18.17 - 28 A C 178.42 - 29 L N 116.95 - 29 L H 8.05 - 29 L HA 4.27 - 29 L CA 57.56 - 29 L CB 42.53 - 29 L C 177.46 - 30 L N 117.53 - 30 L H 7.26 - 30 L HA 3.85 - 30 L CA 57.40 - 30 L CB 41.50 - 30 L C 177.82 - 31 L N 116.95 - 31 L H 8.04 - 31 L HA 3.12 - 31 L CA 57.56 - 31 L CB 38.37 - 31 L C 178.25 - 32 A N 117.95 - 32 A H 8.12 - 32 A HA 3.84 - 32 A CA 54.26 - 32 A CB 18.78 - 32 A C 179.61 - 33 A N 119.41 - 33 A H 8.10 - 33 A HA 3.96 - 33 A CA 54.60 - 33 A CB 19.50 - 33 A C 178.42 - 34 L N 116.79 - 34 L H 7.88 - 34 L HA 4.33 - 34 L CA 55.72 - 34 L CB 43.30 - 34 L C 178.36 - 35 A N 121.15 - 35 A H 7.88 - 35 A HA 4.30 - 35 A CA 51.85 - 35 A CB 19.63 - 35 A C 177.50 - 36 H N 116.84 - 36 H H 8.19 - 36 H HA 4.42 - 36 H CA 56.70 - 36 H CB 32.07 - 36 H C 176.35 - 37 G N 112.35 - 37 G H 9.16 - 37 G HA2 4.53 - 37 G HA3 3.77 - 37 G CA 43.41 - 37 G C 173.43 - 38 K N 123.36 - 38 K H 8.74 - 38 K HA 5.35 - 38 K CA 54.92 - 38 K CB 33.43 - 38 K C 176.71 - 39 T N 125.49 - 39 T H 9.27 - 39 T HA 4.85 - 39 T CA 61.85 - 39 T CB 70.37 - 39 T C 173.06 - 40 V N 127.56 - 40 V H 8.75 - 40 V HA 4.59 - 40 V CA 61.60 - 40 V CB 32.36 - 40 V C 174.64 - 41 L N 129.10 - 41 L H 9.49 - 41 L HA 5.54 - 41 L CA 53.35 - 41 L CB 43.33 - 41 L C 176.08 - 42 T N 113.41 - 42 T H 8.77 - 42 T HA 5.09 - 42 T CA 59.68 - 42 T CB 70.88 - 42 T C 173.21 - 43 N N 119.05 - 43 N H 8.78 - 43 N HA 4.12 - 43 N CA 54.00 - 43 N CB 38.68 - 43 N C 175.54 - 44 L N 119.04 - 44 L H 8.98 - 44 L HA 3.87 - 44 L CA 55.06 - 44 L CB 43.08 - 44 L C 172.90 - 45 L N 123.80 - 45 L H 7.40 - 45 L HA 4.86 - 45 L CA 54.22 - 45 L CB 42.93 - 45 L C 176.29 - 46 D N 124.08 - 46 D H 8.46 - 46 D HA 4.90 - 46 D CA 52.92 - 46 D CB 40.36 - 46 D C 175.19 - 47 S N 117.32 - 47 S H 7.37 - 47 S HA 4.35 - 47 S CA 55.58 - 47 S CB 66.18 - 47 S C 174.68 - 48 D N 123.61 - 48 D H 8.65 - 48 D HA 4.76 - 48 D CA 52.78 - 48 D CB 46.74 - 49 D N 120.64 - 49 D H 8.15 - 49 D HA 4.33 - 49 D CA 57.75 - 49 D CB 40.64 - 49 D C 178.17 - 50 V N 121.67 - 50 V H 7.37 - 50 V HA 4.18 - 50 V CA 64.48 - 50 V CB 32.86 - 50 V C 178.11 - 51 R N 120.81 - 51 R H 8.38 - 51 R HA 3.78 - 51 R CA 60.15 - 51 R CB 30.27 - 51 R C 179.70 - 52 H N 116.43 - 52 H H 8.24 - 52 H HA 4.57 - 52 H CA 60.36 - 52 H CB 30.94 - 52 H C 178.74 - 54 L N 120.65 - 54 L H 8.91 - 54 L HA 3.69 - 54 L CA 58.08 - 54 L CB 40.56 - 54 L C 180.23 - 55 N N 119.38 - 55 N H 8.56 - 55 N HA 4.53 - 55 N CA 55.68 - 55 N CB 37.80 - 55 N C 178.56 - 56 A N 126.02 - 56 A H 8.26 - 56 A HA 4.13 - 56 A CA 54.90 - 56 A CB 17.83 - 56 A C 178.75 - 57 L N 117.28 - 57 L H 8.62 - 57 L HA 3.95 - 57 L CA 58.13 - 57 L CB 39.69 - 57 L C 179.59 - 58 T N 117.58 - 58 T H 8.69 - 58 T HA 4.22 - 58 T CA 66.67 - 58 T CB 69.11 - 58 T C 178.34 - 59 A N 126.65 - 59 A H 8.04 - 59 A HA 4.14 - 59 A CA 54.65 - 59 A CB 18.36 - 59 A C 178.71 - 60 L N 117.39 - 60 L H 7.98 - 60 L HA 4.21 - 60 L CA 54.18 - 60 L CB 41.99 - 60 L C 175.54 - 61 G N 107.00 - 61 G H 8.02 - 61 G HA2 3.77 - 61 G HA3 4.13 - 61 G CA 46.01 - 61 G C 175.05 - 62 V N 123.95 - 62 V H 8.38 - 62 V HA 4.16 - 62 V CA 61.72 - 62 V CB 31.85 - 62 V C 175.53 - 63 S N 125.44 - 63 S H 9.51 - 63 S HA 4.44 - 63 S CA 58.19 - 63 S CB 64.00 - 63 S C 172.48 - 64 Y N 119.62 - 64 Y H 7.63 - 64 Y HA 5.57 - 64 Y CA 55.87 - 64 Y CB 41.70 - 64 Y C 174.31 - 65 T N 114.73 - 65 T H 9.08 - 65 T HA 4.55 - 65 T CA 60.81 - 65 T CB 71.62 - 65 T C 173.35 - 66 L N 129.93 - 66 L H 9.33 - 66 L HA 5.34 - 66 L CA 53.16 - 66 L CB 45.98 - 66 L C 176.68 - 67 S N 119.65 - 67 S H 8.95 - 67 S HA 4.38 - 67 S CA 58.00 - 67 S CB 64.31 - 68 A N 122.64 - 68 A H 8.45 - 68 A HA 4.70 - 68 A CA 53.90 - 68 A CB 18.24 - 69 D N 124.22 - 69 D H 8.04 - 69 D HA 4.47 - 69 D CA 52.64 - 69 D CB 40.18 - 70 R N 112.69 - 70 R H 8.11 - 70 R HA 3.51 - 70 R CA 58.10 - 70 R CB 26.86 - 70 R C 174.22 - 71 T N 106.31 - 71 T H 8.05 - 71 T HA 4.68 - 71 T CA 62.12 - 71 T CB 71.38 - 71 T C 173.91 - 72 R N 122.54 - 72 R H 7.88 - 72 R HA 5.53 - 72 R CA 53.36 - 72 R CB 32.70 - 72 R C 174.99 - 73 C N 127.19 - 73 C H 9.41 - 73 C HA 5.30 - 73 C CA 56.37 - 73 C CB 30.95 - 73 C C 172.54 - 74 E N 130.42 - 74 E H 9.06 - 74 E HA 5.29 - 74 E CA 54.46 - 74 E CB 30.96 - 74 E C 175.25 - 75 I N 128.94 - 75 I H 9.58 - 75 I HA 4.87 - 75 I CA 59.94 - 75 I CB 41.85 - 75 I C 173.88 - 76 I N 127.81 - 76 I H 8.49 - 76 I HA 4.02 - 76 I CA 60.11 - 76 I CB 35.82 - 76 I C 175.08 - 77 G N 115.95 - 77 G H 8.27 - 77 G HA2 4.45 - 77 G HA3 4.10 - 77 G CA 46.65 - 77 G C 176.19 - 78 N N 121.61 - 78 N H 9.66 - 78 N HA 4.43 - 78 N CA 54.32 - 78 N CB 41.52 - 78 N C 176.22 - 79 G N 107.51 - 79 G H 8.01 - 79 G HA2 3.23 - 79 G HA3 2.34 - 79 G CA 45.09 - 79 G C 173.57 - 80 G N 108.04 - 80 G H 7.96 - 80 G HA2 4.50 - 80 G HA3 3.79 - 80 G CA 43.74 - 80 G C 170.28 - 81 P HA 4.44 - 81 P CA 62.39 - 81 P CB 32.33 - 82 L N 122.86 - 82 L H 8.30 - 82 L HA 4.23 - 82 L CA 54.46 - 82 L CB 40.98 - 82 L C 177.00 - 83 H N 123.05 - 83 H H 9.27 - 83 H HA 5.15 - 83 H CA 55.27 - 83 H CB 32.48 - 83 H C 172.72 - 84 A N 126.78 - 84 A H 8.22 - 84 A HA 4.47 - 84 A CA 50.27 - 84 A CB 21.64 - 84 A C 176.19 - 85 E N 123.09 - 85 E H 8.77 - 85 E HA 4.22 - 85 E CA 56.12 - 85 E CB 29.99 - 85 E C 176.39 - 86 G N 111.39 - 86 G H 8.31 - 86 G HA2 3.88 - 86 G HA3 3.88 - 86 G CA 43.94 - 86 G C 172.53 - 87 A N 123.92 - 87 A H 8.33 - 87 A HA 4.95 - 87 A CA 51.83 - 87 A CB 18.50 - 87 A C 177.90 - 88 L N 123.50 - 88 L H 8.21 - 88 L HA 4.62 - 88 L CA 53.86 - 88 L CB 46.18 - 88 L C 174.97 - 89 E N 125.98 - 89 E H 8.73 - 89 E HA 4.97 - 89 E CA 54.84 - 89 E CB 31.71 - 89 E C 174.68 - 90 L N 127.77 - 90 L H 9.53 - 90 L HA 4.63 - 90 L CA 52.90 - 90 L CB 43.16 - 90 L C 173.54 - 91 F N 125.55 - 91 F H 8.97 - 91 F HA 4.42 - 91 F CA 57.21 - 91 F CB 39.85 - 91 F C 175.83 - 92 L N 128.34 - 92 L H 8.50 - 92 L HA 4.44 - 92 L CA 52.12 - 92 L CB 41.92 - 92 L C 174.58 - 93 G N 104.11 - 93 G H 5.49 - 93 G HA2 2.73 - 93 G HA3 3.25 - 93 G CA 47.76 - 94 N N 127.73 - 94 N H 9.04 - 94 N HA 5.02 - 94 N CA 51.43 - 94 N CB 39.39 - 95 A N 124.07 - 95 A H 8.38 - 95 A HA 4.58 - 95 A CA 51.02 - 95 A CB 18.50 - 95 A C 177.67 - 96 G N 106.95 - 96 G H 8.39 - 96 G HA2 3.82 - 96 G HA3 2.93 - 96 G CA 45.20 - 97 T N 108.77 - 97 T H 8.14 - 97 T HA 4.36 - 97 T CA 63.35 - 98 A N 121.64 - 98 A H 7.50 - 98 A HA 4.41 - 98 A CA 52.92 - 98 A CB 20.28 - 98 A C 176.91 - 99 M N 116.02 - 99 M H 8.19 - 99 M HA 3.76 - 99 M CA 58.61 - 99 M CB 33.37 - 99 M C 176.04 - 100 R N 114.37 - 100 R H 7.96 - 100 R HA 4.37 - 100 R CA 62.05 - 100 R CB 27.73 - 100 R C 174.08 - 101 P HA 4.37 - 101 P CA 65.74 - 101 P CB 31.58 - 102 L N 116.13 - 102 L H 7.43 - 102 L HA 3.85 - 102 L CA 57.37 - 102 L CB 41.80 - 102 L C 176.75 - 103 A N 120.01 - 103 A H 8.45 - 103 A HA 3.73 - 103 A CA 54.24 - 103 A CB 16.84 - 103 A C 176.88 - 104 A N 112.42 - 104 A H 6.78 - 104 A HA 4.08 - 104 A CA 53.47 - 104 A CB 20.11 - 104 A C 177.98 - 105 A N 120.04 - 105 A H 8.01 - 105 A HA 4.09 - 105 A CA 54.92 - 105 A CB 17.93 - 105 A C 180.59 - 106 L N 113.78 - 106 L H 8.28 - 106 L HA 4.28 - 106 L CA 54.58 - 106 L CB 39.97 - 106 L C 176.79 - 107 C N 114.06 - 107 C H 7.86 - 107 C HA 4.39 - 107 C CA 61.24 - 107 C CB 27.39 - 107 C C 174.00 - 108 L N 120.67 - 108 L H 7.54 - 108 L HA 4.63 - 108 L CA 54.49 - 108 L CB 42.34 - 108 L C 178.36 - 109 G N 113.22 - 109 G H 9.57 - 109 G HA2 3.65 - 109 G HA3 4.09 - 109 G CA 45.26 - 109 G C 173.79 - 110 S N 119.83 - 110 S H 8.76 - 110 S HA 4.78 - 110 S CA 56.67 - 110 S CB 63.72 - 111 N N 122.18 - 111 N H 8.20 - 111 N HA 4.78 - 111 N CA 52.76 - 111 N CB 43.09 - 111 N C 173.32 - 112 D N 119.10 - 112 D H 8.85 - 112 D HA 5.00 - 112 D CA 53.41 - 112 D CB 40.78 - 113 I N 121.84 - 113 I H 8.62 - 113 I HA 5.02 - 113 I CA 58.44 - 113 I CB 43.37 - 113 I C 174.81 - 114 V N 128.33 - 114 V H 8.99 - 114 V HA 5.00 - 114 V CA 60.38 - 114 V CB 34.14 - 114 V C 174.86 - 115 L N 126.73 - 115 L H 9.04 - 115 L HA 5.12 - 115 L CA 53.04 - 115 L CB 44.01 - 115 L C 175.12 - 116 T N 117.85 - 116 T H 8.69 - 116 T HA 4.45 - 116 T CA 58.04 - 116 T CB 70.59 - 117 G N 107.15 - 117 G H 8.44 - 117 G HA2 2.97 - 117 G HA3 3.76 - 117 G CA 45.17 - 117 G C 171.62 - 118 E N 120.71 - 118 E H 8.07 - 118 E HA 5.41 - 118 E CA 55.20 - 118 E CB 28.69 - 118 E C 174.68 - 119 P HA 4.82 - 119 P CB 31.73 - 120 R N 114.96 - 120 R H 8.77 - 120 R HA 4.00 - 120 R CA 58.66 - 120 R CB 29.97 - 120 R C 178.87 - 121 M N 120.63 - 121 M H 7.88 - 121 M HA 4.70 - 121 M CA 57.17 - 121 M CB 32.87 - 121 M C 178.09 - 122 K N 117.14 - 122 K H 7.63 - 122 K HA 4.44 - 122 K CA 57.47 - 122 K CB 31.80 - 123 E N 114.39 - 123 E H 7.32 - 123 E HA 4.06 - 123 E CA 55.72 - 123 E CB 30.47 - 123 E C 176.36 - 124 R N 122.14 - 124 R H 7.67 - 124 R HA 3.89 - 124 R CA 52.41 - 124 R CB 30.18 - 124 R C 173.53 - 125 P HA 4.48 - 125 P CA 62.50 - 125 P CB 32.52 - 126 I N 120.33 - 126 I H 8.87 - 126 I HA 5.03 - 126 I CA 59.08 - 126 I CB 44.15 - 126 I C 175.74 - 127 G N 115.20 - 127 G H 7.59 - 127 G HA2 3.92 - 127 G HA3 3.92 - 127 G CA 47.16 - 127 G C 174.74 - 128 H N 117.57 - 128 H H 8.48 - 128 H HA 4.34 - 128 H CA 57.69 - 128 H CB 31.72 - 128 H C 179.33 - 129 L N 117.29 - 129 L H 6.71 - 129 L CA 56.40 - 129 L CB 41.79 - 129 L C 176.53 - 130 V N 120.80 - 130 V H 7.53 - 130 V HA 3.20 - 130 V CA 66.62 - 130 V CB 31.77 - 130 V C 177.42 - 131 D N 118.87 - 131 D H 9.36 - 131 D HA 4.24 - 131 D CA 57.04 - 131 D CB 40.17 - 131 D C 178.67 - 132 A N 121.81 - 132 A H 6.93 - 132 A HA 4.29 - 132 A CA 54.89 - 132 A CB 19.85 - 132 A C 178.87 - 133 L N 117.54 - 133 L H 8.43 - 133 L HA 4.04 - 133 L CA 57.67 - 133 L CB 41.10 - 133 L C 181.20 - 134 R N 119.87 - 134 R H 9.11 - 134 R HA 4.59 - 134 R CA 59.04 - 134 R CB 31.06 - 134 R C 181.74 - 135 L N 122.11 - 135 L H 7.87 - 135 L HA 4.34 - 135 L CA 57.63 - 135 L CB 41.62 - 135 L C 178.55 - 136 G N 104.89 - 136 G H 7.68 - 136 G HA2 4.24 - 136 G HA3 3.11 - 136 G CA 44.55 - 136 G C 172.62 - 137 G N 106.81 - 137 G H 7.81 - 137 G HA2 4.60 - 137 G HA3 3.54 - 137 G CA 44.44 - 137 G C 174.16 - 138 A N 120.58 - 138 A H 8.07 - 138 A HA 4.22 - 138 A CA 52.30 - 138 A CB 21.62 - 138 A C 176.82 - 139 K N 123.40 - 139 K H 8.92 - 139 K HA 4.60 - 139 K CA 54.73 - 139 K CB 32.32 - 139 K C 175.76 - 140 I N 128.17 - 140 I H 9.23 - 140 I HA 4.93 - 140 I CA 60.09 - 140 I CB 42.47 - 140 I C 174.66 - 141 T N 123.72 - 141 T H 8.96 - 141 T HA 4.44 - 141 T CA 60.37 - 141 T CB 71.82 - 141 T C 173.69 - 142 Y N 126.51 - 142 Y H 9.12 - 142 Y HA 4.49 - 142 Y CA 58.47 - 142 Y CB 37.10 - 142 Y C 175.92 - 143 L N 124.36 - 143 L H 7.76 - 143 L HA 4.27 - 143 L CA 55.87 - 143 L CB 43.13 - 143 L C 177.42 - 144 E N 122.35 - 144 E H 9.70 - 144 E HA 4.45 - 144 E CA 56.15 - 144 E CB 30.95 - 144 E C 175.08 - 145 Q N 122.16 - 145 Q H 8.39 - 145 Q HA 4.39 - 145 Q CA 55.00 - 145 Q CB 29.85 - 145 Q C 175.87 - 146 E N 126.28 - 146 E H 8.76 - 146 E HA 5.32 - 146 E CA 57.43 - 146 E CB 29.32 - 146 E C 176.42 - 147 N N 111.28 - 147 N H 4.18 - 147 N HA 3.94 - 147 N CA 56.34 - 147 N CB 37.56 - 147 N C 172.55 - 148 Y N 120.26 - 148 Y H 7.67 - 148 Y HA 4.31 - 148 Y CA 56.84 - 148 Y CB 40.53 - 148 Y C 171.88 - 150 P HA 5.59 - 150 P CA 65.67 - 150 P CB 35.87 - 151 L N 118.50 - 151 L H 8.36 - 151 L HA 5.24 - 151 L CA 52.63 - 151 L CB 46.21 - 151 L C 174.46 - 152 R N 121.89 - 152 R H 9.28 - 152 R HA 4.50 - 152 R CA 54.59 - 152 R CB 32.79 - 152 R C 174.77 - 153 L N 131.79 - 153 L HA 4.59 - 153 L CA 53.82 - 153 L CB 41.76 - 153 L C 176.51 - 154 Q N 119.38 - 154 Q H 8.56 - 154 Q HA 4.56 - 154 Q CA 54.00 - 154 Q CB 31.91 - 154 Q C 176.70 - 155 G N 107.76 - 155 G H 8.17 - 155 G HA2 3.67 - 155 G HA3 4.57 - 155 G CA 45.19 - 155 G C 174.57 - 156 G N 105.37 - 156 G H 8.26 - 156 G HA2 4.50 - 156 G HA3 3.68 - 156 G CA 45.07 - 156 G C 174.90 - 157 F N 120.34 - 157 F H 8.86 - 157 F HA 4.04 - 157 F CA 60.02 - 157 F CB 39.12 - 157 F C 174.99 - 158 T N 123.74 - 158 T H 8.86 - 158 T HA 4.38 - 158 T CA 62.50 - 158 T CB 70.70 - 158 T C 171.75 - 159 G N 107.51 - 159 G H 6.52 - 159 G HA2 4.17 - 159 G HA3 3.24 - 159 G CA 43.59 - 159 G C 172.89 - 160 G N 108.63 - 160 G H 8.46 - 160 G HA2 3.61 - 160 G HA3 4.35 - 160 G CA 43.76 - 160 G C 172.88 - 162 V N 123.75 - 162 V H 9.06 - 162 V HA 4.19 - 162 V CA 60.68 - 162 V CB 35.51 - 162 V C 173.26 - 163 D N 125.76 - 163 D H 6.73 - 163 D HA 5.79 - 163 D CA 52.54 - 163 D CB 43.36 - 163 D C 175.51 - 164 V N 119.08 - 164 V H 8.95 - 164 V HA 4.61 - 164 V CA 58.91 - 164 V CB 35.66 - 164 V C 172.90 - 165 D N 129.18 - 165 D H 9.06 - 165 D HA 4.66 - 165 D CA 54.30 - 165 D CB 41.25 - 165 D C 177.37 - 166 G N 117.81 - 166 G H 9.50 - 166 G HA2 3.48 - 166 G HA3 4.54 - 166 G CA 45.53 - 167 S N 115.04 - 167 S H 9.04 - 167 S HA 4.44 - 167 S CA 60.47 - 167 S CB 64.54 - 168 V N 123.41 - 168 V H 8.69 - 168 V HA 4.19 - 168 V CA 61.65 - 168 V CB 34.90 - 168 V C 173.94 - 169 S N 113.80 - 169 S H 8.37 - 169 S HA 4.47 - 169 S CA 56.84 - 169 S CB 64.93 - 170 S HA 4.48 - 173 L N 121.86 - 173 L H 8.05 - 173 L HA 3.83 - 173 L CA 57.78 - 173 L CB 40.58 - 174 T N 113.46 - 174 T H 8.67 - 174 T HA 3.67 - 174 T CA 67.03 - 174 T CB 69.00 - 174 T C 175.28 - 175 A N 122.15 - 175 A H 7.29 - 175 A HA 4.78 - 175 A CA 54.80 - 175 A CB 18.31 - 175 A C 179.30 - 176 L N 118.67 - 176 L H 7.58 - 176 L HA 3.57 - 176 L CA 57.47 - 176 L CB 42.90 - 176 L C 178.17 - 177 L N 119.06 - 177 L H 8.78 - 177 L HA 3.67 - 177 L CA 57.76 - 177 L CB 41.71 - 177 L C 175.85 - 178 M N 108.90 - 178 M H 7.20 - 178 M HA 4.15 - 178 M CA 57.64 - 178 M CB 34.25 - 178 M C 178.92 - 179 T N 115.40 - 179 T H 7.10 - 179 T HA 3.81 - 179 T CA 66.28 - 179 T CB 69.78 - 179 T C 174.10 - 180 A N 120.82 - 180 A H 8.00 - 180 A HA 3.98 - 180 A CA 56.63 - 180 A CB 16.29 - 180 A C 175.07 - 181 P HA 4.38 - 181 P CA 65.49 - 181 P CB 30.33 - 182 L N 110.89 - 182 L H 7.24 - 182 L HA 4.30 - 182 L CA 54.09 - 182 L CB 42.68 - 182 L C 178.47 - 183 A N 125.88 - 183 A H 8.19 - 183 A HA 4.27 - 183 A CA 50.37 - 183 A CB 17.81 - 183 A C 174.77 - 184 P HA 4.32 - 184 P CA 64.42 - 184 P CB 32.26 - 185 E N 116.97 - 185 E H 7.95 - 185 E HA 4.58 - 185 E CA 53.44 - 185 E CB 30.92 - 185 E C 174.70 - 186 D N 120.52 - 186 D H 8.48 - 186 D HA 4.55 - 186 D CA 54.60 - 186 D CB 40.66 - 186 D C 176.98 - 187 T N 121.82 - 187 T H 9.11 - 187 T HA 5.20 - 187 T CA 62.39 - 187 T CB 70.43 - 187 T C 173.21 - 188 V N 127.62 - 188 V H 8.61 - 188 V HA 4.77 - 188 V CA 61.42 - 188 V CB 32.83 - 188 V C 175.32 - 189 I N 128.72 - 189 I H 9.51 - 189 I HA 5.01 - 189 I CA 59.46 - 189 I CB 39.84 - 189 I C 175.22 - 190 R N 128.86 - 190 R H 9.23 - 190 R HA 4.97 - 190 R CA 55.19 - 190 R CB 31.62 - 190 R C 175.03 - 191 I N 124.40 - 191 I H 8.38 - 191 I HA 4.65 - 191 I CA 58.08 - 191 I CB 36.23 - 191 I C 177.03 - 195 L N 123.99 - 195 L H 8.33 - 195 L HA 4.40 - 195 L CA 53.96 - 195 L CB 43.64 - 195 L C 176.48 - 196 V N 122.98 - 196 V H 8.10 - 196 V HA 4.22 - 196 V CA 60.90 - 196 V CB 32.59 - 196 V C 174.71 - 197 S N 113.80 - 197 S H 8.37 - 197 S HA 4.82 - 197 S CA 56.84 - 197 S CB 64.93 - 198 K N 122.11 - 198 K H 8.20 - 199 P HA 4.36 - 199 P CA 65.78 - 199 P CB 31.41 - 200 Y N 115.10 - 200 Y H 8.05 - 200 Y HA 4.60 - 200 Y CA 61.48 - 200 Y CB 37.50 - 200 Y C 179.06 - 201 I N 124.29 - 201 I H 8.15 - 201 I HA 3.80 - 201 I CA 62.61 - 201 I CB 34.98 - 201 I C 174.18 - 202 D N 121.76 - 202 D H 8.10 - 202 D HA 4.62 - 202 D CA 57.83 - 202 D CB 39.57 - 202 D C 178.74 - 203 I N 119.01 - 203 I H 7.69 - 203 I HA 3.79 - 203 I CA 64.81 - 203 I CB 38.00 - 203 I C 178.81 - 204 T N 119.58 - 204 T H 7.65 - 204 T HA 4.32 - 204 T CA 68.24 - 204 T CB 70.05 - 204 T C 175.29 - 205 L N 121.53 - 205 L H 8.91 - 205 L HA 4.21 - 205 L CA 57.92 - 205 L CB 40.85 - 205 L C 180.54 - 206 N N 120.11 - 206 N H 8.77 - 206 N HA 4.55 - 206 N CA 56.00 - 206 N CB 38.23 - 206 N C 177.98 - 207 L N 125.58 - 207 L H 8.25 - 207 L HA 4.20 - 207 L CA 57.93 - 207 L CB 41.15 - 207 L C 178.97 - 208 M N 118.75 - 208 M H 8.70 - 208 M HA 3.76 - 208 M CA 60.53 - 208 M CB 33.72 - 208 M C 178.31 - 209 K N 120.62 - 209 K H 8.26 - 209 K HA 4.20 - 209 K CA 59.39 - 209 K CB 32.17 - 209 K C 181.79 - 210 T N 123.12 - 210 T H 8.58 - 210 T HA 3.97 - 210 T CA 66.97 - 210 T CB 68.35 - 210 T C 175.68 - 211 F N 119.93 - 211 F H 7.93 - 211 F HA 4.44 - 211 F CA 58.74 - 211 F CB 39.04 - 211 F C 174.80 - 212 G N 107.04 - 212 G H 8.15 - 212 G HA2 4.34 - 212 G HA3 3.88 - 212 G CA 46.54 - 212 G C 174.72 - 213 V N 123.78 - 213 V H 8.70 - 213 V HA 4.35 - 213 V CA 61.83 - 213 V CB 35.07 - 213 V C 173.94 - 214 E N 127.01 - 214 E H 8.92 - 214 E HA 4.57 - 214 E CA 54.53 - 214 E CB 32.71 - 214 E C 175.22 - 215 I N 120.43 - 215 I H 8.48 - 215 I HA 4.58 - 215 I CA 58.45 - 215 I CB 40.55 - 215 I C 174.19 - 223 F N 123.07 - 223 F H 9.55 - 223 F HA 3.86 - 223 F CA 55.43 - 223 F CB 41.42 - 223 F C 174.29 - 224 V N 124.64 - 224 V H 9.16 - 224 V HA 4.42 - 224 V CA 62.51 - 224 V CB 33.09 - 224 V C 175.01 - 225 V N 131.19 - 225 V H 9.47 - 225 V HA 4.13 - 225 V CA 60.70 - 225 V CB 33.78 - 225 V C 174.19 - 226 K N 127.43 - 226 K H 8.24 - 226 K HA 4.45 - 226 K CA 54.46 - 226 K CB 31.30 - 226 K C 177.12 - 227 G N 111.66 - 227 G H 9.24 - 227 G HA2 4.37 - 227 G HA3 3.25 - 227 G CA 43.88 - 227 G C 175.82 - 228 G N 105.98 - 228 G H 8.92 - 228 G HA2 3.85 - 228 G HA3 3.73 - 228 G CA 46.02 - 228 G C 175.96 - 229 Q N 118.63 - 229 Q H 8.79 - 229 Q HA 4.43 - 229 Q CA 55.60 - 229 Q CB 31.17 - 229 Q C 173.80 - 230 S N 111.77 - 230 S H 7.96 - 230 S HA 4.46 - 230 S CA 56.92 - 230 S CB 66.20 - 230 S C 173.09 - 231 Y N 121.89 - 231 Y H 8.99 - 231 Y HA 6.64 - 231 Y CA 58.40 - 231 Y CB 39.25 - 231 Y C 176.15 - 232 Q N 122.11 - 232 Q H 9.47 - 232 Q HA 4.89 - 232 Q CA 53.46 - 232 Q CB 31.32 - 232 Q C 175.15 - 233 S N 119.06 - 233 S H 8.67 - 233 S HA 4.19 - 233 S CA 55.51 - 233 S CB 63.71 - 233 S C 175.20 - 234 P HA 4.73 - 234 P CB 31.77 - 235 G N 114.46 - 235 G H 8.97 - 235 G HA2 4.44 - 235 G HA3 3.47 - 235 G CA 46.23 - 235 G C 173.67 - 236 T N 120.91 - 236 T H 8.15 - 236 T HA 5.21 - 236 T CA 60.69 - 236 T CB 70.46 - 236 T C 172.93 - 237 Y N 127.70 - 237 Y H 9.32 - 237 Y HA 4.27 - 237 Y CA 57.98 - 237 Y CB 41.41 - 237 Y C 174.50 - 238 L N 132.27 - 238 L H 7.68 - 238 L HA 4.35 - 238 L CA 53.73 - 238 L CB 41.66 - 238 L C 174.62 - 239 V N 128.46 - 239 V H 8.54 - 239 V HA 3.65 - 239 V CA 63.73 - 239 V CB 31.23 - 239 V C 174.58 - 240 E N 131.69 - 240 E H 7.68 - 240 E HA 4.31 - 240 E CA 57.66 - 240 E CB 31.37 - 240 E C 180.94 - -S2 -3 0.591843293958 S -4 0.616280524118 L -5 0.621040998676 T -6 0.583664965724 L -7 0.539023408566 Q -8 0.488119599259 P -9 0.46019986116 I -10 0.436920752285 A -11 0.477125222637 R -12 0.524267988325 V -13 0.55856421248 D -14 0.496275184549 G -15 0.489628298418 T -16 0.500000360462 I -17 0.568919796088 N -18 0.574370034334 L -19 0.568865688783 P -20 0.578423528944 G -22 0.680458497553 K -24 0.634749506445 V -27 0.794936040788 R -28 0.825258891663 A -29 0.83938050562 L -30 0.863159034307 L -31 0.879560698271 L -32 0.858120527914 A -33 0.79297717871 A -34 0.739007096068 L -35 0.733031579255 A -36 0.771949687339 H -37 0.822468136615 G -38 0.850468935029 K -39 0.870214352331 T -40 0.883585989516 V -41 0.888564896774 L -42 0.880013170288 T -43 0.86434824849 N -44 0.844535265473 L -45 0.81411205824 L -46 0.776508712735 D -47 0.788114178473 S -48 0.815172788522 D -49 0.874693967304 D -50 0.888639097139 V -51 0.910297063986 R -52 0.917475544334 H -54 0.899062813048 L -55 0.874075234207 N -56 0.865325537559 A -57 0.869325934324 L -58 0.87287328716 T -59 0.828260843735 A -60 0.780906284812 L -61 0.737246481606 G -62 0.76286395645 V -63 0.802050029264 S -64 0.866968152203 Y -65 0.86522006324 T -66 0.861068100415 L -67 0.823182371193 S -68 0.835220365577 A -69 0.84240508429 D -70 0.881934988765 R -71 0.888363256063 T -72 0.904206311436 R -73 0.90992904398 C -74 0.908519180205 E -75 0.893976568437 I -76 0.8606747407 I -77 0.84702394352 G -78 0.832248818054 N -79 0.827472395613 G -80 0.758220572051 G -81 0.715260265339 P -82 0.703602979245 L -83 0.738721837273 H -84 0.744359454066 A -85 0.704044947946 E -86 0.706966245218 G -87 0.746719960033 A -88 0.832098898564 L -89 0.86257918444 E -90 0.87244273116 L -91 0.873923448116 F -92 0.891315411546 L -93 0.899671504627 G -94 0.875597011051 N -95 0.822726553082 A -96 0.777069270364 G -97 0.764689420752 T -98 0.799092782255 A -99 0.843165125817 M -100 0.876009140069 R -101 0.863201774561 P -102 0.853015237992 L -103 0.845116598492 A -104 0.842317046559 A -105 0.834521041049 A -106 0.813584758585 L -107 0.798973805397 C -108 0.785581348377 L -109 0.780696152595 G -110 0.777300527718 S -111 0.792982363352 N -112 0.827693313187 D -113 0.875396255184 I -114 0.900460440301 V -115 0.901587426538 L -116 0.885955070848 T -117 0.864951461248 G -118 0.857257857277 E -119 0.851551456441 P -120 0.848934058375 R -121 0.825598159608 M -122 0.810779834046 K -123 0.790678315808 E -124 0.80521566453 R -125 0.811029321548 P -126 0.846324861452 I -127 0.85621779224 G -128 0.885257772811 H -129 0.897652359907 L -130 0.910272147855 V -131 0.907047949927 D -132 0.896811899601 A -133 0.88643290141 L -134 0.878964479045 R -135 0.85330376012 L -136 0.82879141928 G -137 0.796905194498 G -138 0.806019072039 A -139 0.825558273632 K -140 0.843840094359 I -141 0.763823414336 T -142 0.658063247439 Y -143 0.576606882563 L -144 0.610932742694 E -145 0.709407457494 Q -146 0.852350856635 E -147 0.900243662686 N -148 0.899410391057 Y -150 0.907765952795 P -151 0.90672556456 L -152 0.868730844123 R -153 0.824958761213 L -154 0.771189977979 Q -155 0.756636422701 G -156 0.771024293559 G -157 0.820642202654 F -158 0.85339738584 T -159 0.863185817147 G -160 0.858733097503 G -162 0.88055879332 V -163 0.893667156617 D -164 0.898829567151 V -165 0.882297383478 D -166 0.865593692374 G -167 0.837486173833 S -168 0.826039344721 V -169 0.825769551088 S -170 0.834434882651 S -173 0.866995935792 L -174 0.88718698567 T -175 0.890397452043 A -176 0.891135966136 L -177 0.893694353125 L -178 0.902779118365 M -179 0.902667290032 T -180 0.893372078868 A -181 0.846385700861 P -182 0.780993552166 L -183 0.73119752121 A -184 0.731957099922 P -185 0.779627686619 E -186 0.833221247816 D -187 0.871554666873 T -188 0.881054146615 V -189 0.888482343337 I -190 0.88281128617 R -191 0.874834476207 I -195 0.745160982816 L -196 0.772421348229 V -197 0.817173981304 S -198 0.844936417719 K -199 0.857971355396 P -200 0.869408590236 Y -201 0.874340503509 I -202 0.887443670469 D -203 0.889723173374 I -204 0.88877247552 T -205 0.871099456553 L -206 0.866224488549 N -207 0.870685774952 L -208 0.894393672533 M -209 0.899460967564 K -210 0.884903576077 T -211 0.845185686353 F -212 0.821209915175 G -213 0.822291142388 V -214 0.843170570497 E -215 0.867772869956 I -223 0.880135094983 F -224 0.849006944999 V -225 0.841146209121 V -226 0.820825937458 K -227 0.820923773799 G -228 0.79656608947 G -229 0.812692134117 Q -230 0.834694248516 S -231 0.875671745506 Y -232 0.877056567622 Q -233 0.866396198986 S -234 0.856508115473 P -235 0.855466708266 G -236 0.861853872499 T -237 0.857913306985 Y -238 0.846395215361 L -239 0.829399312396 V -240 0.819314127692 E - -pH -5.00 diff --git a/train_model/shifts/fkbp.tab b/train_model/shifts/fkbp.tab deleted file mode 100644 index 33a5161..0000000 --- a/train_model/shifts/fkbp.tab +++ /dev/null @@ -1,639 +0,0 @@ - -DATA SEQUENCE GVQVETISPG DGRTFPKRGQ TCVVHYTGML EDGKKFDSSR DRNKPFKFML -DATA SEQUENCE GKQEVIRGWE EGVAQMSVGQ RAKLTISPDY AYGATGHPGI IPPHATLVFD -DATA SEQUENCE VELLKLE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 G HA2 3.240 - 1 G HA3 2.700 - 1 G C 169.700 - 1 G CA 42.200 - 2 V HA 5.270 - 2 V HN 8.580 - 2 V C 173.600 - 2 V CA 58.400 - 2 V CB 35.400 - 2 V N 120.000 - 3 Q HA 4.720 - 3 Q HN 8.590 - 3 Q C 175.600 - 3 Q CA 54.000 - 3 Q CB 31.800 - 3 Q N 126.900 - 4 V HA 4.580 - 4 V HN 8.850 - 4 V C 176.300 - 4 V CA 62.100 - 4 V CB 33.400 - 4 V N 124.800 - 5 E HA 4.800 - 5 E HN 9.040 - 5 E C 176.600 - 5 E CA 54.300 - 5 E CB 33.100 - 5 E N 128.000 - 6 T HA 3.930 - 6 T HN 9.160 - 6 T C 174.200 - 6 T CA 66.800 - 6 T CB 68.800 - 6 T N 123.700 - 7 I HA 4.110 - 7 I HN 9.360 - 7 I C 176.500 - 7 I CA 63.400 - 7 I CB 39.600 - 7 I N 128.900 - 8 S HA 5.040 - 8 S HN 8.330 - 8 S CA 55.500 - 8 S CB 64.700 - 8 S N 114.000 - 9 P HA 4.370 - 9 P C 178.500 - 9 P CA 63.900 - 9 P CB 33.100 - 10 G HA2 4.170 - 10 G HN 8.470 - 10 G HA3 3.550 - 10 G C 174.900 - 10 G CA 44.300 - 10 G N 107.200 - 11 D HA 4.330 - 11 D HN 8.040 - 11 D C 179.100 - 11 D CA 54.800 - 11 D CB 39.600 - 11 D N 118.200 - 12 G HA2 4.050 - 12 G HN 8.670 - 12 G HA3 3.500 - 12 G C 174.100 - 12 G CA 46.100 - 12 G N 107.600 - 13 R HA 4.740 - 13 R HN 8.530 - 13 R C 175.700 - 13 R CA 56.800 - 13 R CB 34.700 - 13 R N 117.200 - 14 T HA 4.240 - 14 T HN 10.270 - 14 T C 173.300 - 14 T CA 62.100 - 14 T CB 66.200 - 14 T N 124.700 - 15 F HA 5.260 - 15 F HN 8.110 - 15 F CA 54.800 - 15 F CB 39.900 - 15 F N 124.100 - 16 P HA 4.400 - 16 P C 176.300 - 16 P CA 63.100 - 16 P CB 33.600 - 21 T HA 4.500 - 21 T HN 8.730 - 21 T C 174.700 - 21 T CA 63.100 - 21 T CB 69.100 - 21 T N 118.900 - 22 C HA 4.400 - 22 C HN 8.830 - 22 C C 173.600 - 22 C CA 58.200 - 22 C CB 29.400 - 22 C N 125.200 - 23 V HA 4.660 - 23 V HN 8.130 - 23 V C 176.600 - 23 V CA 62.100 - 23 V CB 31.800 - 23 V N 122.900 - 24 V HA 5.930 - 24 V HN 9.660 - 24 V C 176.500 - 24 V CA 58.700 - 24 V CB 36.500 - 24 V N 118.800 - 25 H HA 5.870 - 25 H HN 8.490 - 25 H C 177.100 - 25 H CA 54.800 - 25 H CB 36.000 - 25 H N 117.600 - 26 Y HA 6.700 - 26 Y HN 10.090 - 26 Y C 174.700 - 26 Y CA 56.100 - 26 Y CB 45.100 - 26 Y N 117.800 - 27 T HA 4.830 - 27 T HN 9.070 - 27 T C 174.100 - 27 T CA 63.100 - 27 T CB 72.000 - 27 T N 116.500 - 28 G HA2 4.200 - 28 G HN 9.300 - 28 G HA3 2.420 - 28 G CA 45.600 - 28 G N 114.300 - 29 M HA 5.220 - 29 M HN 9.090 - 29 M C 176.400 - 29 M CA 54.500 - 29 M CB 38.100 - 29 M N 124.700 - 30 L HA 4.850 - 30 L HN 8.410 - 30 L C 179.900 - 30 L CA 54.200 - 30 L CB 41.700 - 30 L N 118.700 - 31 E HA 3.840 - 31 E HN 8.880 - 31 E C 177.100 - 31 E CA 59.700 - 31 E CB 30.000 - 31 E N 119.800 - 32 D HA 4.460 - 32 D HN 7.930 - 32 D C 177.800 - 32 D CA 53.700 - 32 D CB 40.100 - 32 D N 114.800 - 33 G HA2 4.300 - 33 G HN 8.280 - 33 G HA3 3.670 - 33 G C 174.900 - 33 G CA 45.100 - 33 G N 107.700 - 34 K HA 4.180 - 34 K HN 7.870 - 34 K C 177.000 - 34 K CA 57.100 - 34 K CB 32.800 - 34 K N 120.800 - 35 K HA 4.530 - 35 K HN 8.580 - 35 K C 176.300 - 35 K CA 56.600 - 35 K CB 33.100 - 35 K N 127.300 - 36 F HA 5.170 - 36 F HN 8.510 - 36 F C 175.600 - 36 F CA 56.300 - 36 F CB 41.200 - 36 F N 120.600 - 37 D HA 4.910 - 37 D HN 7.030 - 37 D C 175.700 - 37 D CA 54.800 - 37 D CB 44.400 - 37 D N 117.700 - 46 F HA 4.980 - 46 F HN 9.150 - 46 F C 173.600 - 46 F CA 56.800 - 46 F CB 42.200 - 46 F N 123.600 - 47 K HA 5.610 - 47 K HN 7.270 - 47 K C 175.000 - 47 K CA 54.000 - 47 K CB 35.700 - 47 K N 124.100 - 48 F HA 4.740 - 48 F HN 8.110 - 48 F C 172.000 - 48 F CA 55.200 - 48 F CB 41.700 - 48 F N 115.700 - 49 M HA 4.700 - 49 M HN 9.100 - 49 M C 176.600 - 49 M CA 54.500 - 49 M CB 34.100 - 49 M N 121.900 - 50 L HA 4.330 - 50 L HN 8.380 - 50 L C 178.800 - 50 L CA 56.800 - 50 L CB 42.200 - 50 L N 129.900 - 51 G HA2 4.310 - 51 G HN 10.740 - 51 G HA3 3.850 - 51 G C 175.500 - 51 G CA 45.600 - 51 G N 118.300 - 52 K HA 4.490 - 52 K HN 7.710 - 52 K C 176.300 - 52 K CA 55.000 - 52 K CB 33.600 - 52 K N 118.900 - 53 Q HA 4.060 - 53 Q HN 8.990 - 53 Q C 176.700 - 53 Q CA 57.000 - 53 Q CB 26.300 - 53 Q N 115.800 - 54 E HA 4.350 - 54 E HN 9.220 - 54 E CA 57.400 - 54 E CB 31.300 - 54 E N 116.800 - 55 V HA 4.910 - 55 V HN 6.980 - 55 V C 176.400 - 55 V CA 57.400 - 55 V CB 36.800 - 55 V N 106.100 - 56 I HA 4.010 - 56 I HN 6.960 - 56 I C 177.800 - 56 I CA 61.800 - 56 I CB 38.600 - 56 I N 108.600 - 57 R HA 4.030 - 57 R HN 8.780 - 57 R C 179.900 - 57 R CA 60.200 - 57 R CB 30.700 - 57 R N 125.400 - 58 G HA2 4.020 - 58 G HN 9.720 - 58 G HA3 3.870 - 58 G C 176.500 - 58 G CA 47.700 - 58 G N 100.100 - 59 W HA 4.070 - 59 W HN 7.800 - 59 W C 177.800 - 59 W CA 62.300 - 59 W CB 28.100 - 59 W N 118.700 - 60 E HA 4.210 - 60 E HN 7.410 - 60 E C 179.300 - 60 E CA 60.500 - 60 E CB 30.000 - 60 E N 118.700 - 61 E HA 4.280 - 61 E HN 8.190 - 61 E C 179.900 - 61 E CA 58.200 - 61 E CB 30.500 - 61 E N 111.300 - 62 G HA2 3.750 - 62 G HN 7.720 - 62 G HA3 3.630 - 62 G C 175.000 - 62 G CA 47.400 - 62 G N 106.600 - 63 V HA 3.750 - 63 V HN 8.790 - 63 V C 177.900 - 63 V CA 66.000 - 63 V CB 31.000 - 63 V N 120.000 - 64 A HA 4.060 - 64 A HN 6.560 - 64 A C 178.500 - 64 A CA 54.800 - 64 A CB 19.000 - 64 A N 114.800 - 65 Q HA 4.380 - 65 Q HN 7.070 - 65 Q C 176.400 - 65 Q CA 55.800 - 65 Q CB 30.200 - 65 Q N 111.200 - 66 M HA 4.820 - 66 M HN 7.890 - 66 M C 173.400 - 66 M CA 55.300 - 66 M CB 35.700 - 66 M N 121.300 - 67 S HA 4.870 - 67 S HN 8.210 - 67 S C 176.900 - 67 S CA 54.800 - 67 S CB 66.200 - 67 S N 107.100 - 68 V HA 3.160 - 68 V HN 7.700 - 68 V C 177.000 - 68 V CA 67.300 - 68 V CB 31.800 - 68 V N 118.400 - 69 G HA2 4.430 - 69 G HN 8.840 - 69 G HA3 3.870 - 69 G C 174.800 - 69 G CA 44.600 - 69 G N 116.100 - 70 Q HA 4.080 - 70 Q HN 8.630 - 70 Q C 174.300 - 70 Q CA 56.100 - 70 Q CB 30.500 - 70 Q N 122.500 - 71 R HA 5.710 - 71 R HN 8.850 - 71 R C 176.400 - 71 R CA 54.200 - 71 R CB 33.900 - 71 R N 124.000 - 72 A HA 5.190 - 72 A HN 9.980 - 72 A C 174.000 - 72 A CA 51.100 - 72 A CB 23.700 - 72 A N 130.400 - 73 K HA 5.280 - 73 K HN 9.250 - 73 K C 176.900 - 73 K CA 54.800 - 73 K CB 34.700 - 73 K N 119.800 - 74 L HA 5.450 - 74 L HN 9.970 - 74 L C 176.900 - 74 L CA 53.700 - 74 L CB 44.100 - 74 L N 129.200 - 75 T HA 5.130 - 75 T HN 8.880 - 75 T C 176.300 - 75 T CA 63.600 - 75 T CB 69.100 - 75 T N 120.800 - 76 I HA 4.640 - 76 I HN 9.980 - 76 I C 174.800 - 76 I CA 61.500 - 76 I CB 41.700 - 76 I N 128.900 - 77 S HA 4.770 - 77 S HN 8.370 - 77 S CA 57.900 - 77 S CB 61.800 - 77 S N 121.400 - 78 P HA 4.550 - 78 P C 180.700 - 78 P CA 66.200 - 78 P CB 31.300 - 79 D HA 4.500 - 79 D HN 9.530 - 79 D C 177.100 - 79 D CA 55.300 - 79 D CB 38.300 - 79 D N 113.800 - 80 Y HA 4.500 - 80 Y HN 8.180 - 80 Y C 174.100 - 80 Y CA 57.800 - 80 Y CB 39.400 - 80 Y N 122.800 - 81 A HA 4.380 - 81 A HN 7.970 - 81 A C 176.500 - 81 A CA 52.200 - 81 A CB 19.300 - 81 A N 125.000 - 82 Y HA 4.270 - 82 Y HN 9.280 - 82 Y C 177.000 - 82 Y CA 59.500 - 82 Y CB 37.800 - 82 Y N 121.100 - 83 G HA2 3.910 - 83 G HN 8.750 - 83 G HA3 3.650 - 83 G CA 46.900 - 83 G N 108.000 - 84 A HA 3.330 - 84 A C 177.900 - 84 A CA 53.400 - 84 A CB 19.300 - 85 T HA 4.070 - 85 T HN 7.880 - 85 T C 177.900 - 85 T CA 64.600 - 85 T CB 69.600 - 85 T N 109.100 - 86 G HA2 3.840 - 86 G HN 7.360 - 86 G HA3 3.470 - 86 G C 172.700 - 86 G CA 45.100 - 86 G N 106.100 - 88 P HA 4.110 - 88 P CA 65.200 - 88 P CB 32.100 - 89 G HA2 4.280 - 89 G HN 8.580 - 89 G HA3 3.640 - 89 G C 174.900 - 89 G CA 45.900 - 89 G N 112.400 - 90 I HA 4.340 - 90 I HN 8.060 - 90 I C 174.300 - 90 I CA 63.400 - 90 I CB 42.500 - 90 I N 116.900 - 91 I HA 4.590 - 91 I HN 8.170 - 91 I CA 55.300 - 91 I CB 39.400 - 91 I N 118.500 - 92 P HA 4.790 - 92 P CA 62.100 - 92 P CB 31.300 - 93 P HA 3.650 - 93 P C 176.400 - 93 P CA 63.900 - 93 P CB 33.400 - 94 H HA 3.860 - 94 H HN 8.020 - 94 H C 174.300 - 94 H CA 57.100 - 94 H CB 28.100 - 94 H N 115.100 - 95 A HA 4.550 - 95 A HN 7.740 - 95 A C 177.900 - 95 A CA 52.700 - 95 A CB 20.600 - 95 A N 121.300 - 96 T HA 4.690 - 96 T HN 8.500 - 96 T C 174.800 - 96 T CA 63.900 - 96 T CB 69.600 - 96 T N 122.800 - 97 L HA 5.190 - 97 L HN 8.740 - 97 L C 175.700 - 97 L CA 53.200 - 97 L CB 46.900 - 97 L N 124.100 - 98 V HA 5.320 - 98 V HN 8.720 - 98 V C 176.300 - 98 V CA 60.800 - 98 V CB 34.400 - 98 V N 121.300 - 99 F HA 5.960 - 99 F HN 9.670 - 99 F C 174.900 - 99 F CA 55.300 - 99 F CB 43.800 - 99 F N 121.400 - 100 D HA 5.200 - 100 D HN 8.990 - 100 D C 177.100 - 100 D CA 52.900 - 100 D CB 42.800 - 100 D N 124.400 - 101 V HA 5.060 - 101 V HN 9.560 - 101 V C 173.600 - 101 V CA 61.500 - 101 V CB 35.400 - 101 V N 125.500 - 102 E HA 5.430 - 102 E HN 9.170 - 102 E C 175.700 - 102 E CA 54.200 - 102 E CB 34.130 - 102 E N 127.300 - 103 L HA 4.690 - 103 L HN 8.620 - 103 L C 174.900 - 103 L CA 54.500 - 103 L CB 41.700 - 103 L N 127.700 - 104 L HA 4.230 - 104 L HN 9.090 - 104 L C 178.700 - 104 L CA 57.400 - 104 L CB 42.800 - 104 L N 128.100 - 105 K HA 4.400 - 105 K HN 7.690 - 105 K C 173.200 - 105 K CA 55.500 - 105 K CB 35.400 - 105 K N 111.200 - 106 L HA 5.290 - 106 L HN 8.230 - 106 L C 176.900 - 106 L CA 53.200 - 106 L CB 44.300 - 106 L N 119.600 - -S2 -1 0.702579096464 G -2 0.713285221992 V -3 0.746017654707 Q -4 0.796424809989 V -5 0.843533152678 E -6 0.866851427271 T -7 0.829462640363 I -8 0.779025694558 S -9 0.752966043373 P -10 0.758486918442 G -11 0.783427573648 D -12 0.785823177566 G -13 0.799036442142 R -14 0.792476032117 T -15 0.742025781155 F -16 0.633115464811 P -21 0.689799029496 T -22 0.739910201253 C -23 0.817299192007 V -24 0.916333942354 V -25 0.933119719602 H -26 0.930444753816 Y -27 0.901763022011 T -28 0.885064799889 G -29 0.873103305325 M -30 0.873425775985 L -31 0.854882544526 E -32 0.80131286654 D -33 0.705233383921 G -34 0.662518068417 K -35 0.679436364709 K -36 0.761504365709 F -37 0.826958927227 D -46 0.890364940106 F -47 0.899717790787 K -48 0.87556082883 F -49 0.838929165067 M -50 0.811171085035 L -51 0.806785215877 G -52 0.796443010318 K -53 0.82150622993 Q -54 0.847261616273 E -55 0.900439729118 V -56 0.900962334979 I -57 0.902631454255 R -58 0.900011831403 G -59 0.907137640179 W -60 0.903050047116 E -61 0.892295380039 E -62 0.88177998998 G -63 0.873978256897 V -64 0.863022686729 A -65 0.857270206503 Q -66 0.868326925836 M -67 0.883077855403 S -68 0.874435216116 V -69 0.848496998882 G -70 0.852306622102 Q -71 0.878763864516 R -72 0.912220599645 A -73 0.912943768386 K -74 0.90617260281 L -75 0.888832363087 T -76 0.875905296796 I -77 0.867630235256 S -78 0.860386294648 P -79 0.82554554629 D -80 0.760890446572 Y -81 0.719530932912 A -82 0.720164504379 Y -83 0.761990926108 G -84 0.80201173387 A -85 0.816712391143 T -86 0.803924581787 G -88 0.785662202309 P -89 0.805559245647 G -90 0.82584134823 I -91 0.837394682076 I -92 0.832560102627 P -93 0.821490150351 P -94 0.817941030026 H -95 0.823644481225 A -96 0.851603746346 T -97 0.882993096186 L -98 0.90618314047 V -99 0.914911838796 F -100 0.910283663464 D -101 0.909746537991 V -102 0.892038563546 E -103 0.877430691373 L -104 0.85793237687 L -105 0.845402110863 K -106 0.83756500951 L - -pH -5.00 diff --git a/train_model/shifts/frataxin.tab b/train_model/shifts/frataxin.tab deleted file mode 100644 index d7ca6cf..0000000 --- a/train_model/shifts/frataxin.tab +++ /dev/null @@ -1,755 +0,0 @@ - -DATA SEQUENCE PMDETTYERL AEETLDSLAE FFEDLADKPY TFEDYDVSFG SGVLTVKLGG -DATA SEQUENCE DLGTYVINKQ TPNKQIWLSS PSSGPKRYDW TGKNWVYSHD GVSLHELLAA -DATA SEQUENCE ELTKALKTKL DLSSLAYSGK DA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %-4s %8.2f - - 4 E N 120.73 - 4 E H 8.84 - 4 E CA 61.10 - 4 E HA 3.97 - 4 E CB 30.10 - 5 T N 114.83 - 5 T H 8.21 - 5 T CA 66.10 - 5 T HA 4.03 - 5 T CB 68.50 - 5 T C 177.70 - 6 T N 120.73 - 6 T H 8.25 - 6 T CA 66.70 - 6 T HA 3.84 - 6 T CB 68.70 - 7 Y N 120.73 - 7 Y H 8.16 - 7 Y CA 62.50 - 7 Y HA 3.87 - 7 Y CB 37.70 - 8 E N 118.43 - 8 E H 8.36 - 8 E CA 60.10 - 8 E HA 3.47 - 8 E CB 29.40 - 8 E C 175.40 - 9 R N 117.93 - 9 R H 7.35 - 9 R CA 59.20 - 9 R HA 4.06 - 9 R CB 30.10 - 9 R C 178.30 - 10 L N 119.33 - 10 L H 7.96 - 10 L CA 57.80 - 10 L HA 3.71 - 10 L CB 42.30 - 10 L C 178.30 - 11 A N 124.23 - 11 A H 9.17 - 11 A CA 55.90 - 11 A HA 3.62 - 11 A CB 17.80 - 11 A C 173.30 - 12 E N 118.43 - 12 E H 8.13 - 12 E CA 60.20 - 12 E HA 3.94 - 12 E CB 29.10 - 12 E C 178.90 - 13 E N 118.13 - 13 E H 8.41 - 13 E CA 60.00 - 13 E HA 4.17 - 13 E CB 31.10 - 13 E C 176.60 - 14 T N 116.23 - 14 T H 8.17 - 14 T CA 68.30 - 14 T HA 3.95 - 14 T CB 69.30 - 15 L N 123.13 - 15 L H 8.46 - 15 L CA 58.60 - 15 L HA 3.82 - 15 L CB 41.50 - 16 D N 120.33 - 16 D H 9.04 - 16 D CA 57.70 - 16 D HA 4.28 - 16 D CB 41.30 - 16 D C 177.20 - 17 S N 112.53 - 17 S H 7.27 - 17 S CA 61.20 - 17 S HA 4.33 - 17 S CB 63.80 - 17 S C 178.30 - 18 L N 119.23 - 18 L H 7.52 - 18 L CA 58.20 - 18 L HA 4.00 - 18 L CB 42.80 - 18 L C 178.20 - 19 A N 122.63 - 19 A H 8.90 - 19 A CA 56.50 - 19 A HA 3.76 - 19 A CB 17.60 - 20 E N 117.83 - 20 E H 7.75 - 20 E CA 59.60 - 20 E HA 3.99 - 20 E CB 29.70 - 20 E C 178.90 - 21 F N 121.23 - 21 F H 7.64 - 21 F CA 61.40 - 21 F HA 4.17 - 21 F CB 39.40 - 21 F C 178.60 - 22 F N 117.03 - 22 F H 8.78 - 22 F CA 63.00 - 22 F HA 4.13 - 22 F CB 38.10 - 22 F C 177.40 - 23 E N 124.83 - 23 E H 9.23 - 23 E CA 60.20 - 23 E HA 4.22 - 23 E CB 29.20 - 24 D N 120.33 - 24 D H 7.74 - 24 D CA 56.50 - 24 D HA 4.42 - 24 D CB 41.40 - 24 D C 179.40 - 25 L N 115.93 - 25 L H 7.23 - 25 L CA 55.80 - 25 L HA 3.81 - 25 L CB 41.30 - 25 L C 177.00 - 26 A N 120.33 - 26 A H 7.23 - 26 A CA 55.40 - 26 A HA 3.63 - 26 A CB 18.70 - 26 A C 178.30 - 27 D N 113.43 - 27 D H 7.49 - 27 D CA 53.40 - 27 D HA 4.58 - 27 D CB 40.70 - 27 D C 177.40 - 28 K N 119.23 - 28 K H 7.01 - 28 K CA 52.30 - 28 K HA 4.25 - 28 K CB 30.90 - 28 K C 176.50 - 29 P CA 64.40 - 29 P HA 4.37 - 29 P CB 31.60 - 30 Y N 109.83 - 30 Y H 5.88 - 30 Y CA 54.80 - 30 Y HA 4.57 - 30 Y CB 37.30 - 30 Y C 176.00 - 31 T N 111.93 - 31 T H 6.89 - 31 T CA 59.60 - 31 T HA 4.46 - 31 T CB 70.70 - 31 T C 175.30 - 32 F N 123.43 - 32 F H 8.99 - 32 F CA 56.80 - 32 F HA 4.78 - 32 F CB 40.60 - 32 F C 175.40 - 33 E N 120.63 - 33 E H 9.28 - 33 E CA 59.40 - 33 E HA 4.22 - 33 E CB 29.70 - 34 D N 114.23 - 34 D H 9.21 - 34 D CA 52.70 - 34 D HA 4.64 - 34 D CB 38.10 - 34 D C 176.30 - 35 Y N 122.63 - 35 Y H 7.27 - 35 Y CA 58.60 - 35 Y HA 4.60 - 35 Y CB 40.20 - 35 Y C 174.50 - 36 D N 128.93 - 36 D H 8.82 - 36 D CA 54.60 - 36 D HA 4.78 - 36 D CB 46.20 - 36 D C 176.00 - 37 V N 124.53 - 37 V H 8.19 - 37 V CA 60.60 - 37 V HA 4.66 - 37 V CB 34.40 - 37 V C 172.80 - 38 S N 121.73 - 38 S H 8.88 - 38 S CA 56.90 - 38 S HA 4.85 - 38 S CB 65.40 - 39 F N 126.73 - 39 F H 9.02 - 39 F CA 54.50 - 39 F HA 5.94 - 39 F CB 41.60 - 39 F C 172.70 - 40 G N 115.13 - 40 G H 8.14 - 40 G CA 45.70 - 40 G HA2 3.89 - 40 G HA3 3.76 - 41 S N 118.23 - 41 S H 8.72 - 41 S CA 58.60 - 41 S HA 3.98 - 41 S CB 62.00 - 42 G N 106.53 - 42 G H 8.71 - 42 G CA 46.00 - 42 G HA2 4.09 - 42 G HA3 3.52 - 42 G C 174.50 - 43 V N 119.23 - 43 V H 7.69 - 43 V CA 62.10 - 43 V HA 4.50 - 43 V CB 34.40 - 43 V C 172.30 - 44 L N 133.43 - 44 L H 9.61 - 44 L CA 53.70 - 44 L HA 5.34 - 44 L CB 44.70 - 45 T N 124.83 - 45 T H 9.24 - 45 T CA 61.90 - 45 T HA 5.05 - 45 T CB 69.80 - 46 V N 128.13 - 46 V H 9.17 - 46 V CA 60.90 - 46 V HA 4.28 - 46 V CB 33.90 - 46 V C 173.60 - 47 K N 130.63 - 47 K H 8.90 - 47 K CA 55.20 - 47 K HA 4.57 - 47 K CB 33.30 - 47 K C 174.00 - 48 L N 123.93 - 48 L H 8.49 - 48 L CA 57.10 - 48 L HA 4.43 - 48 L CB 43.90 - 48 L C 174.80 - 49 G N 103.13 - 49 G H 7.57 - 49 G CA 42.70 - 49 G HA2 4.42 - 49 G HA3 3.37 - 49 G C 177.20 - 52 L N 120.33 - 52 L H 8.38 - 52 L CA 56.50 - 52 L HA 4.19 - 52 L CB 44.10 - 53 G N 105.33 - 53 G H 8.05 - 53 G CA 44.40 - 53 G HA2 4.08 - 53 G HA3 3.75 - 53 G C 177.70 - 54 T N 114.83 - 54 T H 7.93 - 54 T CA 61.20 - 54 T HA 5.34 - 54 T CB 72.40 - 54 T C 172.30 - 55 Y N 125.33 - 55 Y H 9.33 - 55 Y CA 57.80 - 55 Y HA 4.99 - 55 Y CB 41.90 - 55 Y C 174.20 - 56 V N 119.53 - 56 V H 7.92 - 56 V CA 62.00 - 56 V HA 4.95 - 56 V CB 34.70 - 56 V C 175.30 - 57 I N 131.23 - 57 I H 9.70 - 57 I CA 60.40 - 57 I HA 5.23 - 57 I CB 40.60 - 57 I C 175.50 - 58 N N 121.73 - 58 N H 9.62 - 58 N CA 52.30 - 58 N HA 5.82 - 58 N CB 43.50 - 59 K N 121.43 - 59 K H 8.45 - 59 K CA 57.30 - 59 K HA 4.10 - 59 K CB 33.60 - 60 Q N 129.53 - 60 Q H 7.81 - 60 Q CA 54.30 - 60 Q HA 4.42 - 60 Q CB 27.40 - 60 Q C 174.70 - 61 T N 123.43 - 61 T H 8.57 - 61 T CA 68.50 - 61 T HA 4.01 - 61 T CB 66.70 - 62 P CA 66.20 - 62 P HA 4.23 - 62 P CB 30.90 - 63 N N 110.93 - 63 N H 7.02 - 63 N CA 53.20 - 63 N HA 4.75 - 63 N CB 40.30 - 63 N C 176.80 - 64 K N 117.63 - 64 K H 7.92 - 64 K CA 57.40 - 64 K HA 2.12 - 64 K CB 28.90 - 65 Q N 111.73 - 65 Q H 7.13 - 65 Q CA 54.10 - 65 Q HA 5.78 - 65 Q CB 37.10 - 65 Q C 174.40 - 66 I N 123.43 - 66 I H 8.52 - 66 I CA 61.20 - 66 I HA 4.66 - 66 I CB 39.80 - 67 W N 130.93 - 67 W H 9.50 - 67 W CA 55.50 - 67 W HA 5.67 - 67 W CB 31.10 - 67 W C 174.50 - 68 L N 123.13 - 68 L H 8.71 - 68 L CA 53.70 - 68 L HA 5.36 - 68 L CB 48.30 - 69 S N 121.23 - 69 S H 9.27 - 69 S CA 57.30 - 69 S HA 4.49 - 69 S CB 63.80 - 70 S N 120.63 - 70 S H 7.57 - 70 S CA 51.70 - 70 S HA 4.84 - 70 S CB 63.20 - 70 S C 173.20 - 71 P CA 64.00 - 71 P HA 4.36 - 71 P CB 32.00 - 72 S N 113.13 - 72 S H 7.84 - 72 S CA 59.10 - 72 S HA 4.62 - 72 S CB 64.50 - 72 S C 175.90 - 73 S N 114.23 - 73 S H 8.23 - 73 S CA 58.00 - 73 S HA 4.68 - 73 S CB 64.00 - 73 S C 175.70 - 74 G N 113.13 - 74 G H 7.94 - 74 G CA 45.60 - 74 G HA2 4.38 - 74 G HA3 3.93 - 74 G C 175.30 - 75 P CA 62.20 - 75 P HA 5.42 - 75 P CB 32.60 - 76 K N 122.03 - 76 K H 9.09 - 76 K CA 55.80 - 76 K HA 3.99 - 76 K CB 39.00 - 77 R N 119.53 - 77 R H 6.38 - 77 R CA 55.30 - 77 R HA 4.71 - 77 R CB 32.60 - 77 R C 174.40 - 78 Y N 121.73 - 78 Y H 9.60 - 78 Y CA 59.70 - 78 Y HA 4.68 - 78 Y CB 41.10 - 79 D N 121.73 - 79 D H 8.92 - 79 D CA 53.80 - 79 D HA 5.70 - 79 D CB 45.40 - 80 W N 122.83 - 80 W H 9.29 - 80 W CA 56.10 - 80 W HA 4.72 - 80 W CB 30.20 - 80 W C 175.50 - 81 T N 116.23 - 81 T H 8.29 - 81 T CA 61.20 - 81 T HA 4.20 - 81 T CB 72.20 - 82 G N 108.33 - 82 G H 4.38 - 82 G CA 45.70 - 82 G HA2 4.26 - 82 G HA3 3.16 - 83 K N 115.13 - 83 K H 6.67 - 83 K CA 56.00 - 83 K HA 4.16 - 83 K CB 35.70 - 83 K C 172.70 - 84 N N 115.93 - 84 N H 6.62 - 84 N CA 51.70 - 84 N HA 4.56 - 84 N CB 37.20 - 84 N C 172.50 - 85 W N 119.83 - 85 W H 9.02 - 85 W CA 55.20 - 85 W HA 5.77 - 85 W CB 30.10 - 85 W C 178.00 - 86 V N 122.03 - 86 V H 9.61 - 86 V CA 62.00 - 86 V HA 4.90 - 86 V CB 37.20 - 87 Y N 130.93 - 87 Y H 7.94 - 87 Y CA 54.00 - 87 Y HA 5.20 - 87 Y CB 37.20 - 87 Y C 174.90 - 88 S N 127.33 - 88 S H 9.45 - 88 S CA 61.70 - 88 S HA 3.92 - 88 S CB 62.40 - 88 S C 176.20 - 89 H N 116.43 - 89 H H 5.94 - 89 H CA 58.40 - 89 H HA 4.07 - 89 H CB 30.60 - 89 H C 175.40 - 90 D N 113.13 - 90 D H 6.77 - 90 D CA 53.10 - 90 D HA 4.70 - 90 D CB 42.80 - 90 D C 175.10 - 91 G N 110.13 - 91 G H 8.67 - 91 G CA 46.50 - 91 G HA2 4.08 - 91 G HA3 3.56 - 91 G C 177.30 - 92 V N 124.83 - 92 V H 8.70 - 92 V CA 63.80 - 92 V HA 4.12 - 92 V CB 32.30 - 92 V C 173.90 - 93 S N 127.83 - 93 S H 9.25 - 93 S CA 57.90 - 93 S HA 5.61 - 93 S CB 66.30 - 93 S C 177.90 - 94 L N 123.73 - 94 L H 8.31 - 94 L CA 58.00 - 94 L HA 3.54 - 94 L CB 42.60 - 95 H N 115.33 - 95 H H 7.63 - 95 H CA 62.20 - 95 H HA 3.64 - 95 H CB 30.60 - 95 H C 176.60 - 96 E N 122.83 - 96 E H 8.24 - 96 E CA 59.50 - 96 E HA 4.00 - 96 E CB 30.10 - 97 L N 124.23 - 97 L H 8.50 - 97 L CA 58.60 - 97 L HA 4.21 - 97 L CB 40.80 - 97 L C 174.80 - 98 L N 117.33 - 98 L H 8.15 - 98 L CA 57.90 - 98 L HA 3.81 - 98 L CB 42.90 - 98 L C 179.60 - 99 A N 119.53 - 99 A H 7.97 - 99 A CA 56.60 - 99 A HA 3.72 - 99 A CB 18.60 - 99 A C 178.30 - 100 A N 122.03 - 100 A H 7.96 - 100 A CA 55.80 - 100 A HA 4.19 - 100 A CB 18.30 - 101 E N 117.03 - 101 E H 8.91 - 101 E CA 60.40 - 101 E HA 4.09 - 101 E CB 29.80 - 102 L N 120.63 - 102 L H 9.27 - 102 L CA 58.10 - 102 L HA 4.19 - 102 L CB 42.20 - 103 T N 117.93 - 103 T H 7.92 - 103 T CA 66.10 - 103 T HA 4.86 - 103 T CB 69.70 - 104 K N 119.53 - 104 K H 7.07 - 104 K CA 59.10 - 104 K HA 4.07 - 104 K CB 32.80 - 104 K C 177.40 - 105 A N 120.63 - 105 A H 8.25 - 105 A CA 55.30 - 105 A HA 4.21 - 105 A CB 19.50 - 106 L N 112.33 - 106 L H 8.68 - 106 L CA 54.50 - 106 L HA 4.38 - 106 L CB 41.10 - 106 L C 178.70 - 107 K N 115.63 - 107 K H 7.48 - 107 K CA 57.30 - 107 K HA 3.88 - 107 K CB 29.00 - 107 K C 176.50 - 108 T N 113.93 - 108 T H 7.36 - 108 T CA 61.00 - 108 T HA 4.19 - 108 T CB 71.30 - 108 T C 174.50 - 109 K N 123.93 - 109 K H 7.95 - 109 K CA 57.60 - 109 K HA 4.11 - 109 K CB 32.10 - 109 K C 170.60 - 110 L N 130.63 - 110 L H 8.08 - 110 L CA 53.90 - 110 L HA 4.66 - 110 L CB 45.70 - 110 L C 175.80 - 111 D N 119.23 - 111 D H 8.29 - 111 D CA 53.80 - 111 D HA 4.60 - 111 D CB 43.60 - 111 D C 174.50 - 112 L N 128.93 - 112 L H 8.12 - 112 L CA 56.50 - 112 L HA 4.20 - 112 L CB 41.30 - 112 L C 175.20 - 113 S N 114.53 - 113 S H 8.35 - 113 S CA 62.20 - 113 S HA 3.84 - 113 S CB 63.30 - 114 S N 116.23 - 114 S H 8.28 - 114 S CA 58.90 - 114 S HA 4.32 - 114 S CB 63.20 - 115 L N 122.03 - 115 L H 7.03 - 115 L CA 55.00 - 115 L HA 4.06 - 115 L CB 41.10 - 115 L C 173.80 - 116 A N 122.03 - 116 A H 7.98 - 116 A CA 53.20 - 116 A HA 3.84 - 116 A CB 19.40 - 117 Y N 113.73 - 117 Y H 8.44 - 117 Y CA 59.90 - 117 Y HA 4.14 - 117 Y CB 34.40 - 117 Y C 177.90 - 118 S N 110.93 - 118 S H 7.50 - 118 S CA 59.20 - 118 S HA 3.39 - 118 S CB 63.30 - 118 S C 175.00 - -S2 -4 0.914659043834 E -5 0.914516451679 T -6 0.914603878191 T -7 0.909818804204 Y -8 0.90172558731 E -9 0.898315490585 R -10 0.90144860986 L -11 0.906628960469 A -12 0.905045877981 E -13 0.897152275149 E -14 0.897436020253 T -15 0.896553757305 L -16 0.899154155236 D -17 0.894631016292 S -18 0.89442997515 L -19 0.897406067422 A -20 0.902713602234 E -21 0.907259083196 F -22 0.910978242187 F -23 0.905016174171 E -24 0.897959169058 D -25 0.878425262128 L -26 0.87347913166 A -27 0.862295003364 D -28 0.868044886394 K -29 0.862909387569 P -30 0.859175387558 Y -31 0.836140536487 T -32 0.806070715476 F -33 0.778345638326 E -34 0.766894920723 D -35 0.792157497981 Y -36 0.835567517272 D -37 0.889798022971 V -38 0.905879118628 S -39 0.903805078753 F -40 0.850248429432 G -41 0.824213814401 S -42 0.821039021494 G -43 0.86666928858 V -44 0.901406067093 L -45 0.907205625906 T -46 0.888152325965 V -47 0.876356717608 K -48 0.874365637956 L -49 0.88772867805 G -52 0.861797128745 L -53 0.856103624084 G -54 0.860153663479 T -55 0.867993697219 Y -56 0.88287716296 V -57 0.883254789802 I -58 0.864072493698 N -59 0.859876441568 K -60 0.872635767414 Q -61 0.901717886132 T -62 0.907265155571 P -63 0.912980882551 N -64 0.920207988002 K -65 0.927107338169 Q -66 0.917429314945 I -67 0.907965037073 W -68 0.898166844521 L -69 0.873288627696 S -70 0.837748748941 S -71 0.760415263246 P -72 0.749569013 S -73 0.766073981374 S -74 0.840545258704 G -75 0.871444289105 P -76 0.868506841157 K -77 0.86605433022 R -78 0.854588758037 Y -79 0.849083111412 D -80 0.841584754186 W -81 0.851407089825 T -82 0.872213091377 G -83 0.889441145702 K -84 0.898189312017 N -85 0.905881959592 W -86 0.911546969622 V -87 0.917345128458 Y -88 0.909916441155 S -89 0.894575093259 H -90 0.866069571469 D -91 0.862555680334 G -92 0.872718212641 V -93 0.906839720679 S -94 0.920748610929 L -95 0.926340479611 H -96 0.907972459213 E -97 0.895755153467 L -98 0.882528804417 L -99 0.878110785218 A -100 0.863173018212 A -101 0.86355288543 E -102 0.8649524893 L -103 0.873424958957 T -104 0.855864805619 K -105 0.838937508919 A -106 0.812151535448 L -107 0.814471391751 K -108 0.820873118037 T -109 0.841293231335 K -110 0.833734031595 L -111 0.834376307478 D -112 0.835662569324 L -113 0.851260509429 S -114 0.840573470956 S -115 0.841447217405 L -116 0.843396044642 A -117 0.86618332354 Y -118 0.872714772034 S - -pH -5.00 diff --git a/train_model/shifts/fyve.tab b/train_model/shifts/fyve.tab deleted file mode 100644 index 1048665..0000000 --- a/train_model/shifts/fyve.tab +++ /dev/null @@ -1,591 +0,0 @@ - -DATA SEQUENCE AVQELGRENQ SLQIKHTQAL NRKWAEDNEV QNCMACGKGF SVTVRRHHCR -DATA SEQUENCE QCGNIFCAEC SAKNALTPSS KKPVRVCDAC FNDLQG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %-4s %8.2f - - 1 A HA 4.35 - 1 A H 8.49 - 1 A C 178.67 - 1 A CA 52.66 - 1 A CB 19.28 - 1 A N 126.22 - 2 V HA 4.03 - 2 V H 8.11 - 2 V C 177.09 - 2 V CA 62.84 - 2 V CB 32.71 - 2 V N 119.18 - 3 Q HA 4.30 - 3 Q H 8.36 - 3 Q C 176.61 - 3 Q CA 55.92 - 3 Q CB 29.58 - 3 Q N 123.77 - 4 E HA 4.26 - 4 E H 8.41 - 4 E C 177.22 - 4 E CA 56.46 - 4 E CB 30.33 - 4 E N 122.60 - 5 L HA 4.31 - 5 L H 8.29 - 5 L C 178.86 - 5 L CA 55.50 - 5 L CB 42.39 - 5 L N 123.38 - 6 G HA2 3.94 - 6 G H 8.51 - 6 G HA3 3.94 - 6 G C 175.26 - 6 G CA 45.52 - 6 G N 109.61 - 7 R HA 4.31 - 7 R H 8.12 - 7 R C 177.48 - 7 R CA 56.24 - 7 R CB 30.79 - 7 R N 120.12 - 8 E HA 4.22 - 8 E H 8.66 - 8 E C 177.31 - 8 E CA 57.11 - 8 E CB 29.92 - 8 E N 121.15 - 9 N HA 4.65 - 9 N H 8.42 - 9 N C 176.33 - 9 N CA 53.50 - 9 N CB 38.75 - 9 N N 118.97 - 10 Q HA 4.29 - 10 Q H 8.36 - 10 Q C 177.10 - 10 Q CA 56.45 - 10 Q CB 29.28 - 10 Q N 120.71 - 11 S HA 4.39 - 11 S H 8.31 - 11 S C 175.55 - 11 S CA 58.80 - 11 S CB 63.53 - 11 S N 116.22 - 12 L HA 4.29 - 12 L H 8.11 - 12 L C 178.17 - 12 L CA 55.51 - 12 L CB 42.24 - 12 L N 123.24 - 13 Q HA 4.27 - 13 Q H 8.21 - 13 Q C 176.91 - 13 Q CA 56.02 - 13 Q CB 29.21 - 13 Q N 120.50 - 14 I HA 4.05 - 14 I H 8.04 - 14 I C 177.05 - 14 I CA 61.35 - 14 I CB 38.40 - 14 I N 121.90 - 15 K HA 4.26 - 15 K H 8.26 - 15 K C 176.93 - 15 K CA 56.26 - 15 K CB 32.83 - 15 K N 124.62 - 16 H HA 4.69 - 16 H H 8.21 - 16 H C 176.55 - 16 H CA 56.32 - 16 H CB 31.06 - 16 H N 122.13 - 17 T HA 4.29 - 17 T H 8.04 - 17 T C 175.43 - 17 T CA 62.27 - 17 T CB 69.73 - 17 T N 115.25 - 18 Q HA 4.28 - 18 Q H 8.38 - 18 Q C 176.58 - 18 Q CA 56.13 - 18 Q CB 29.41 - 18 Q N 122.18 - 19 A HA 4.25 - 19 A H 8.21 - 19 A C 178.50 - 19 A CA 52.68 - 19 A CB 19.14 - 19 A N 124.52 - 20 L HA 4.26 - 20 L H 8.11 - 20 L C 177.95 - 20 L CA 55.49 - 20 L CB 42.33 - 20 L N 120.67 - 21 N HA 4.63 - 21 N H 8.30 - 21 N C 175.67 - 21 N CA 53.23 - 21 N CB 38.63 - 21 N N 118.66 - 22 R HA 4.29 - 22 R H 8.12 - 22 R C 176.62 - 22 R CA 56.03 - 22 R CB 30.82 - 22 R N 120.95 - 23 K HA 4.32 - 23 K H 8.35 - 23 K C 176.95 - 23 K CA 55.94 - 23 K CB 33.07 - 23 K N 123.20 - 24 W HA 4.86 - 24 W H 8.54 - 24 W C 176.84 - 24 W CA 56.69 - 24 W CB 29.75 - 24 W N 124.65 - 25 A HA 4.18 - 25 A H 8.54 - 25 A C 179.03 - 25 A CA 52.80 - 25 A CB 19.17 - 25 A N 127.27 - 26 E HA 4.36 - 26 E H 8.28 - 26 E C 177.96 - 26 E CA 56.19 - 26 E CB 30.07 - 26 E N 119.25 - 27 D HA 4.32 - 27 D H 8.70 - 27 D C 178.23 - 27 D CA 56.20 - 27 D CB 40.80 - 27 D N 123.63 - 28 N HA 4.37 - 28 N H 8.34 - 28 N C 176.85 - 28 N CA 54.40 - 28 N CB 38.38 - 28 N N 112.17 - 29 E HA 4.29 - 29 E H 7.86 - 29 E C 177.14 - 29 E CA 56.51 - 29 E CB 30.57 - 29 E N 117.10 - 30 V HA 4.35 - 30 V H 7.50 - 30 V C 176.16 - 30 V CA 61.79 - 30 V CB 32.44 - 30 V N 118.77 - 31 Q HA 4.47 - 31 Q H 8.89 - 31 Q C 176.32 - 31 Q CA 56.24 - 31 Q CB 29.88 - 31 Q N 123.29 - 32 N HA 4.79 - 32 N H 7.40 - 32 N C 173.29 - 32 N CA 51.57 - 32 N CB 41.64 - 32 N N 116.21 - 33 C HA 3.79 - 33 C H 8.46 - 33 C C 178.49 - 33 C CA 60.70 - 33 C CB 30.34 - 33 C N 123.61 - 34 M HA 4.02 - 34 M H 8.06 - 34 M C 175.92 - 34 M CA 58.71 - 34 M CB 31.49 - 34 M N 129.16 - 35 A HA 4.94 - 35 A H 9.22 - 35 A C 178.80 - 35 A CA 54.32 - 35 A CB 21.07 - 35 A N 123.35 - 36 C HA 4.87 - 36 C H 8.43 - 36 C C 178.15 - 36 C CA 59.56 - 36 C CB 32.93 - 36 C N 117.50 - 37 G HA2 3.71 - 37 G H 7.67 - 37 G HA3 4.19 - 37 G C 174.86 - 37 G CA 46.18 - 37 G N 111.52 - 38 K HA 4.03 - 38 K H 8.80 - 38 K C 176.82 - 38 K CA 57.87 - 38 K CB 33.42 - 38 K N 126.63 - 39 G HA2 3.45 - 39 G H 8.57 - 39 G HA3 4.18 - 39 G C 174.69 - 39 G CA 45.53 - 39 G N 111.08 - 40 F HA 4.90 - 40 F H 7.43 - 40 F C 177.30 - 40 F CA 58.79 - 40 F CB 39.02 - 40 F N 121.50 - 41 S HA 4.80 - 41 S H 9.60 - 41 S C 175.54 - 41 S CA 57.37 - 41 S CB 66.30 - 41 S N 118.34 - 42 V HA 3.88 - 42 V H 8.40 - 42 V C 178.00 - 42 V CA 65.50 - 42 V CB 31.61 - 42 V N 116.62 - 43 T HA 4.41 - 43 T H 7.77 - 43 T C 175.58 - 43 T CA 62.50 - 43 T CB 69.26 - 43 T N 108.23 - 44 V HA 4.23 - 44 V H 7.56 - 44 V C 175.06 - 44 V CA 61.82 - 44 V CB 31.59 - 44 V N 126.95 - 45 R HA 4.39 - 45 R H 7.84 - 45 R C 176.61 - 45 R CA 55.39 - 45 R CB 31.16 - 45 R N 123.00 - 46 R HA 3.21 - 46 R H 7.91 - 46 R C 176.95 - 46 R CA 56.21 - 46 R CB 31.75 - 46 R N 116.82 - 47 H HA 4.45 - 47 H H 7.70 - 47 H C 174.66 - 47 H CA 55.22 - 47 H N 114.09 - 48 H HA 5.29 - 48 H H 8.53 - 48 H C 176.23 - 48 H CA 54.69 - 48 H CB 30.84 - 48 H N 117.80 - 49 C HA 4.43 - 49 C H 8.46 - 49 C C 177.97 - 49 C CA 58.54 - 49 C CB 32.62 - 49 C N 123.66 - 50 R HA 4.33 - 50 R H 9.22 - 50 R C 177.16 - 50 R CA 58.64 - 50 R CB 30.61 - 50 R N 129.92 - 51 Q HA 4.91 - 51 Q H 9.48 - 51 Q C 176.70 - 51 Q CA 57.63 - 51 Q CB 28.83 - 51 Q N 123.78 - 52 C HA 4.84 - 52 C H 8.92 - 52 C C 177.50 - 52 C CA 59.32 - 52 C CB 32.25 - 52 C N 119.64 - 53 G HA2 3.82 - 53 G H 7.72 - 53 G HA3 4.26 - 53 G C 174.10 - 53 G CA 46.72 - 53 G N 111.27 - 54 N HA 4.98 - 54 N H 8.26 - 54 N C 173.54 - 54 N CA 52.91 - 54 N CB 39.92 - 54 N N 118.85 - 55 I HA 4.47 - 55 I H 6.95 - 55 I C 173.99 - 55 I CA 60.92 - 55 I CB 39.39 - 55 I N 117.28 - 56 F HA 5.87 - 56 F H 8.69 - 56 F C 176.07 - 56 F CA 56.45 - 56 F CB 46.17 - 56 F N 122.78 - 57 C HA 5.32 - 57 C H 9.82 - 57 C C 177.79 - 57 C CA 58.23 - 57 C CB 31.45 - 57 C N 119.10 - 58 A HA 3.38 - 58 A H 9.90 - 58 A C 180.80 - 58 A CA 54.97 - 58 A CB 18.50 - 58 A N 123.58 - 59 E HA 3.98 - 59 E H 8.48 - 59 E C 179.71 - 59 E CA 60.46 - 59 E CB 29.27 - 59 E N 118.50 - 60 C HA 4.20 - 60 C H 7.98 - 60 C C 174.41 - 60 C CA 61.07 - 60 C CB 31.18 - 60 C N 121.80 - 61 S HA 4.75 - 61 S H 7.35 - 61 S C 173.50 - 61 S CA 56.70 - 61 S CB 61.85 - 61 S N 113.15 - 62 A HA 4.18 - 62 A H 8.16 - 62 A C 179.03 - 62 A CA 52.80 - 62 A CB 19.17 - 62 A N 122.37 - 63 K HA 4.20 - 63 K H 8.28 - 63 K C 175.41 - 63 K CA 55.23 - 63 K CB 33.80 - 63 K N 119.29 - 64 N HA 5.64 - 64 N H 7.87 - 64 N C 175.43 - 64 N CA 51.36 - 64 N CB 42.70 - 64 N N 114.51 - 65 A HA 4.68 - 65 A H 9.29 - 65 A C 176.73 - 65 A CA 51.12 - 65 A CB 23.99 - 65 A N 120.91 - 66 L HA 4.31 - 66 L H 8.44 - 66 L C 177.29 - 66 L CA 55.27 - 66 L CB 42.14 - 66 L N 121.44 - 67 T HA 4.83 - 67 T H 8.34 - 67 T CA 59.07 - 67 T CB 68.86 - 67 T N 115.39 - 68 P HA 4.35 - 68 P C 178.26 - 68 P CA 64.78 - 68 P CB 32.01 - 69 S HA 4.50 - 69 S H 7.75 - 69 S C 174.92 - 69 S CA 58.43 - 69 S CB 64.11 - 69 S N 108.77 - 70 S HA 4.67 - 70 S H 7.75 - 70 S CA 57.90 - 70 S CB 64.77 - 70 S N 117.16 - 71 K HA 4.29 - 71 K H 8.73 - 71 K C 176.61 - 71 K CA 56.81 - 71 K CB 32.47 - 71 K N 122.29 - 72 K HA 4.75 - 72 K H 7.86 - 72 K CA 53.02 - 72 K CB 33.34 - 72 K N 118.27 - 73 P HA 4.15 - 73 P C 176.94 - 73 P CA 63.38 - 73 P CB 32.08 - 74 V HA 4.69 - 74 V H 8.68 - 74 V C 175.10 - 74 V CA 59.17 - 74 V CB 37.61 - 74 V N 117.44 - 75 R HA 4.34 - 75 R H 8.25 - 75 R C 176.41 - 75 R CA 57.68 - 75 R CB 31.72 - 75 R N 122.00 - 76 V HA 5.96 - 76 V H 7.90 - 76 V C 175.77 - 76 V CA 57.36 - 76 V CB 37.31 - 76 V N 117.23 - 77 C HA 4.51 - 77 C H 9.23 - 77 C C 176.20 - 77 C CA 56.93 - 77 C CB 30.20 - 77 C N 118.44 - 78 D HA 4.07 - 78 D H 7.61 - 78 D C 178.99 - 78 D CA 58.07 - 78 D CB 39.90 - 78 D N 118.39 - 79 A HA 4.15 - 79 A H 8.26 - 79 A C 181.74 - 79 A CA 56.08 - 79 A CB 18.70 - 79 A N 123.60 - 80 C HA 3.90 - 80 C H 9.01 - 80 C C 178.80 - 80 C CA 65.30 - 80 C CB 29.35 - 80 C N 122.96 - 81 F HA 3.62 - 81 F H 8.80 - 81 F C 178.46 - 81 F CA 63.09 - 81 F CB 38.60 - 81 F N 119.25 - 82 N HA 4.32 - 82 N C 178.75 - 82 N CA 56.00 - 82 N CB 38.39 - 82 N N 116.26 - 83 D HA 4.40 - 83 D H 7.85 - 83 D C 178.75 - 83 D CA 56.72 - 83 D CB 41.17 - 83 D N 120.71 - 84 L HA 4.13 - 84 L H 7.80 - 84 L C 178.57 - 84 L CA 55.91 - 84 L CB 42.41 - 84 L N 118.90 - -S2 -1 0.344721948009 A -2 0.366031530373 V -3 0.383956227051 Q -4 0.408352717655 E -5 0.410143003763 L -6 0.453991616297 G -7 0.492401392234 R -8 0.541052925571 E -9 0.513061225823 N -10 0.466485533019 Q -11 0.430206032954 S -12 0.41906959892 L -13 0.412194438627 Q -14 0.454611977316 I -15 0.519093034102 K -16 0.604950924054 H -17 0.550778055864 T -18 0.471148761746 Q -19 0.391245740801 A -20 0.339319976965 L -21 0.336544807343 N -22 0.387577703904 R -23 0.480337552202 K -24 0.571260774119 W -25 0.649452472088 A -26 0.748910807256 E -27 0.833305755185 D -28 0.81221687154 N -29 0.72098174418 E -30 0.683976785406 V -31 0.709030271611 Q -32 0.806717803527 N -33 0.871553988215 C -34 0.879314093597 M -35 0.859075096594 A -36 0.826512843542 C -37 0.78639951088 G -38 0.763113118897 K -39 0.756451931073 G -40 0.78243225189 F -41 0.804972907948 S -42 0.816738628497 V -43 0.778573821422 T -44 0.769452730715 V -45 0.762278803624 R -46 0.798891382381 R -47 0.802316869367 H -48 0.814836380782 H -49 0.814704616541 C -50 0.822084849275 R -51 0.81662510922 Q -52 0.796677091064 C -53 0.782296511776 G -54 0.797391945094 N -55 0.840100273381 I -56 0.889934865794 F -57 0.914621581673 C -58 0.918096212155 A -59 0.903089592595 E -60 0.861886618532 C -61 0.813985282379 S -62 0.792090906588 A -63 0.806711641038 K -64 0.827798323622 N -65 0.806144449967 A -66 0.734657856145 L -67 0.701829689262 T -68 0.678935472589 P -69 0.645521998787 S -70 0.626055618145 S -71 0.611634574376 K -72 0.688885532306 K -73 0.734043815372 P -74 0.832525376175 V -75 0.856192960839 R -76 0.909205249162 V -77 0.910539210735 C -78 0.928977296895 D -79 0.930955339963 A -80 0.941783271656 C -81 0.936777541859 F -82 0.915673999126 N -83 0.88724161281 D -84 0.868657710322 L - -pH -5.00 diff --git a/train_model/shifts/gabarap.tab b/train_model/shifts/gabarap.tab deleted file mode 100644 index 6adc395..0000000 --- a/train_model/shifts/gabarap.tab +++ /dev/null @@ -1,737 +0,0 @@ - -DATA SEQUENCE GSMKFVYKEE HPFEKRRSEG EKIRKKYPDR VPVIVEKAPK ARIGDLDKKK -DATA SEQUENCE YLVPSDLTVG QFYFLIRKRI HLRAEDALFF FVNNVIPPTS ATMGQLYQEH -DATA SEQUENCE HEEDFFLYIA YSDESVYGL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %-4s %8.2f - - 2 S CA 58.36 - 2 S HA 4.50 - 2 S CB 64.27 - 2 S C 174.23 - 5 F N 124.86 - 5 F H 8.61 - 5 F CA 57.65 - 5 F HA 4.73 - 5 F CB 40.47 - 5 F C 177.10 - 6 V N 118.38 - 6 V H 7.64 - 6 V CA 66.42 - 6 V HA 3.71 - 6 V CB 31.52 - 7 Y CA 62.84 - 7 Y HA 4.35 - 7 Y CB 41.01 - 8 K CA 56.45 - 8 K HA 4.30 - 8 K CB 33.16 - 9 E CA 57.50 - 9 E HA 4.16 - 9 E CB 30.30 - 10 E N 123.76 - 10 E H 8.45 - 10 E CA 57.64 - 10 E HA 3.94 - 10 E CB 30.81 - 12 P CA 62.66 - 12 P HA 4.62 - 12 P CB 32.96 - 13 F CA 63.02 - 13 F HA 3.96 - 13 F CB 39.76 - 13 F C 175.78 - 14 E N 117.23 - 14 E H 9.57 - 14 E CA 60.15 - 14 E HA 3.76 - 14 E CB 28.84 - 14 E C 179.28 - 15 K N 120.00 - 15 K H 7.13 - 15 K CA 58.54 - 15 K HA 4.20 - 15 K CB 32.78 - 17 R CA 58.54 - 17 R HA 4.45 - 17 R CB 29.38 - 17 R C 178.08 - 18 S N 113.53 - 18 S H 7.60 - 18 S CA 61.76 - 18 S HA 4.27 - 18 S CB 63.20 - 18 S C 177.13 - 19 E N 122.89 - 19 E H 7.76 - 19 E CA 59.62 - 19 E HA 4.11 - 19 E CB 29.54 - 19 E C 178.87 - 20 G N 110.81 - 20 G H 9.51 - 20 G CA 47.63 - 20 G HA3 4.08 - 20 G HA2 3.08 - 20 G C 175.44 - 21 E N 121.58 - 21 E H 8.67 - 21 E CA 59.62 - 21 E HA 3.19 - 21 E CB 29.91 - 21 E C 179.09 - 22 K N 119.61 - 22 K H 7.46 - 22 K CA 59.80 - 22 K HA 3.88 - 22 K CB 32.63 - 22 K C 179.69 - 23 I N 122.14 - 23 I H 8.31 - 23 I CA 64.98 - 23 I HA 3.75 - 23 I CB 38.32 - 23 I C 177.92 - 24 R N 120.27 - 24 R H 7.77 - 24 R CA 56.58 - 24 R HA 4.02 - 24 R CB 28.30 - 24 R C 178.34 - 25 K N 117.93 - 25 K H 7.38 - 25 K CA 58.19 - 25 K HA 3.96 - 25 K CB 32.78 - 25 K C 177.99 - 26 K N 119.98 - 26 K H 7.73 - 26 K CA 58.36 - 26 K HA 3.81 - 26 K CB 33.67 - 26 K C 176.35 - 27 Y N 116.33 - 27 Y H 8.04 - 27 Y CA 53.71 - 27 Y HA 5.09 - 27 Y CB 38.50 - 28 P CA 64.81 - 28 P HA 4.44 - 28 P CB 31.88 - 28 P C 177.04 - 29 D N 116.43 - 29 D H 8.56 - 29 D CA 53.35 - 29 D HA 4.67 - 29 D CB 40.41 - 29 D C 175.58 - 30 R N 120.36 - 30 R H 7.80 - 30 R CA 53.89 - 30 R HA 4.90 - 30 R CB 34.21 - 30 R C 174.40 - 31 V N 117.46 - 31 V H 9.14 - 31 V CA 57.29 - 31 V HA 4.15 - 31 V CB 33.68 - 32 P CA 61.23 - 32 P HA 5.12 - 32 P CB 31.35 - 32 P C 174.94 - 33 V N 124.76 - 33 V H 8.91 - 33 V CA 59.44 - 33 V HA 5.11 - 33 V CB 36.18 - 33 V C 173.98 - 34 I N 129.16 - 34 I H 8.78 - 34 I CA 57.11 - 34 I HA 4.92 - 34 I CB 36.71 - 34 I C 174.84 - 35 V N 127.85 - 35 V H 9.13 - 35 V CA 60.15 - 35 V HA 5.72 - 35 V CB 34.03 - 35 V C 175.74 - 36 E N 122.70 - 36 E H 8.69 - 36 E CA 54.79 - 36 E HA 4.97 - 36 E CB 36.36 - 36 E C 174.39 - 37 K N 124.67 - 37 K H 8.85 - 37 K CA 56.22 - 37 K HA 3.06 - 37 K CB 32.96 - 37 K C 176.96 - 38 A N 131.50 - 38 A H 8.90 - 38 A CA 50.85 - 38 A HA 4.42 - 38 A CB 17.93 - 39 P CA 65.16 - 39 P HA 4.22 - 39 P CB 32.24 - 39 P C 177.71 - 40 K N 115.58 - 40 K H 8.44 - 40 K CA 56.75 - 40 K HA 4.05 - 40 K CB 31.35 - 40 K C 176.39 - 41 A N 123.26 - 41 A H 7.46 - 41 A CA 52.83 - 41 A HA 4.49 - 41 A CB 20.79 - 41 A C 178.56 - 42 R N 126.07 - 42 R H 9.16 - 42 R CA 56.04 - 42 R HA 4.48 - 42 R CB 29.51 - 42 R C 175.78 - 43 I N 116.33 - 43 I H 6.93 - 43 I CA 60.33 - 43 I HA 4.44 - 43 I CB 40.65 - 43 I C 173.87 - 44 G N 108.94 - 44 G H 8.30 - 44 G CA 45.66 - 44 G HA3 4.09 - 44 G HA2 3.87 - 44 G C 172.74 - 48 K N 121.58 - 48 K H 7.44 - 48 K CA 55.42 - 48 K HA 4.50 - 48 K CB 34.57 - 48 K C 174.99 - 49 K N 124.86 - 49 K H 8.65 - 49 K CA 56.93 - 49 K HA 5.03 - 49 K CB 34.92 - 49 K C 174.09 - 50 K N 120.55 - 50 K H 6.98 - 50 K CA 55.32 - 50 K HA 5.10 - 50 K CB 34.39 - 50 K C 174.83 - 51 Y N 126.26 - 51 Y H 9.51 - 51 Y CA 57.29 - 51 Y HA 4.46 - 51 Y CB 42.44 - 51 Y C 173.87 - 52 L N 126.07 - 52 L H 8.60 - 52 L CA 54.01 - 52 L HA 4.85 - 52 L CB 42.46 - 52 L C 176.54 - 53 V N 122.51 - 53 V H 8.40 - 53 V CA 58.54 - 53 V HA 4.81 - 53 V CB 33.31 - 54 P CA 63.73 - 54 P HA 4.48 - 54 P CB 32.60 - 54 P C 177.44 - 55 S N 119.33 - 55 S H 8.35 - 55 S CA 61.05 - 55 S HA 3.69 - 55 S CB 63.20 - 55 S C 174.70 - 56 D N 116.52 - 56 D H 8.26 - 56 D CA 53.61 - 56 D HA 4.54 - 56 D CB 40.28 - 56 D C 176.21 - 57 L N 124.76 - 57 L H 7.45 - 57 L CA 55.68 - 57 L HA 4.27 - 57 L CB 43.77 - 57 L C 177.13 - 58 T N 117.74 - 58 T H 8.73 - 58 T CA 61.05 - 58 T HA 4.99 - 58 T CB 71.61 - 58 T C 176.36 - 59 V N 124.20 - 59 V H 9.11 - 59 V CA 66.77 - 59 V HA 3.68 - 59 V CB 31.70 - 59 V C 178.82 - 60 G N 106.50 - 60 G H 8.93 - 60 G CA 47.81 - 60 G HA3 4.09 - 60 G HA2 3.93 - 60 G C 176.42 - 61 Q N 122.70 - 61 Q H 8.11 - 61 Q CA 58.90 - 61 Q HA 4.27 - 61 Q CB 29.02 - 61 Q C 179.38 - 62 F N 126.63 - 62 F H 8.87 - 62 F CA 61.41 - 62 F HA 4.46 - 62 F CB 39.37 - 62 F C 177.60 - 63 Y N 119.80 - 63 Y H 9.12 - 63 Y CA 61.59 - 63 Y HA 3.94 - 63 Y CB 38.15 - 63 Y C 178.14 - 64 F N 118.11 - 64 F H 7.37 - 64 F CA 61.94 - 64 F HA 4.03 - 64 F CB 38.85 - 64 F C 177.47 - 65 L N 121.39 - 65 L H 7.57 - 65 L CA 58.54 - 65 L HA 3.94 - 65 L CB 42.08 - 65 L C 179.47 - 66 I N 120.83 - 66 I H 7.82 - 66 I CA 61.59 - 66 I HA 3.43 - 66 I CB 34.75 - 66 I C 177.80 - 67 R N 119.89 - 67 R H 8.54 - 67 R CA 60.69 - 67 R HA 3.40 - 67 R CB 30.45 - 67 R C 178.53 - 68 K N 116.71 - 68 K H 7.34 - 68 K CA 58.54 - 68 K HA 4.00 - 68 K CB 32.24 - 68 K C 179.39 - 69 R N 119.98 - 69 R H 7.53 - 69 R CA 58.54 - 69 R HA 4.01 - 69 R CB 30.81 - 69 R C 177.88 - 70 I N 113.62 - 70 I H 7.49 - 70 I CA 61.59 - 70 I HA 4.18 - 70 I CB 38.68 - 70 I C 174.98 - 71 H N 116.99 - 71 H H 7.50 - 71 H CA 56.58 - 71 H HA 4.21 - 71 H CB 26.34 - 71 H C 174.78 - 72 L N 120.45 - 72 L H 7.80 - 72 L CA 54.79 - 72 L HA 4.48 - 72 L CB 43.33 - 72 L C 178.10 - 73 R N 124.57 - 73 R H 9.12 - 73 R CA 55.50 - 73 R HA 4.36 - 73 R CB 30.99 - 73 R C 178.15 - 74 A N 125.98 - 74 A H 8.77 - 74 A CA 55.68 - 74 A HA 3.86 - 74 A CB 18.46 - 74 A C 178.95 - 75 E N 113.15 - 75 E H 8.80 - 75 E CA 57.47 - 75 E HA 4.10 - 75 E CB 29.20 - 75 E C 176.68 - 76 D N 122.61 - 76 D H 7.47 - 76 D CA 54.79 - 76 D HA 4.64 - 76 D CB 42.48 - 76 D C 175.35 - 77 A N 128.13 - 77 A H 8.48 - 77 A CA 52.31 - 77 A HA 4.04 - 77 A CB 20.79 - 77 A C 175.15 - 78 L N 118.11 - 78 L H 6.97 - 78 L CA 54.97 - 78 L HA 4.54 - 78 L CB 44.77 - 78 L C 173.31 - 79 F N 124.86 - 79 F H 9.17 - 79 F CA 57.29 - 79 F HA 4.70 - 79 F CB 43.00 - 79 F C 174.26 - 80 F N 121.01 - 80 F H 7.87 - 80 F CA 52.28 - 80 F HA 6.00 - 80 F CB 41.70 - 80 F C 173.75 - 81 F N 113.43 - 81 F H 9.09 - 81 F CA 56.40 - 81 F HA 5.08 - 81 F CB 43.69 - 81 F C 175.73 - 82 V N 123.17 - 82 V H 9.35 - 82 V CA 60.15 - 82 V HA 4.55 - 82 V CB 34.21 - 82 V C 175.39 - 83 N N 127.48 - 83 N H 9.85 - 83 N CA 55.32 - 83 N HA 4.32 - 83 N CB 37.79 - 83 N C 174.67 - 84 N N 108.00 - 84 N H 8.16 - 84 N CA 55.86 - 84 N HA 4.06 - 84 N CB 38.32 - 84 N C 173.82 - 85 V N 120.08 - 85 V H 8.19 - 85 V CA 60.87 - 85 V HA 4.68 - 85 V CB 35.28 - 85 V C 174.79 - 86 I N 128.33 - 86 I H 8.50 - 86 I CA 58.54 - 86 I HA 5.20 - 86 I CB 39.04 - 87 P CA 60.87 - 87 P HA 4.84 - 87 P CB 31.70 - 88 P CA 62.30 - 88 P HA 4.74 - 88 P CB 32.06 - 88 P C 178.38 - 89 T N 114.68 - 89 T H 8.59 - 89 T CA 64.98 - 89 T HA 3.87 - 89 T CB 68.91 - 89 T C 175.52 - 90 S N 112.12 - 90 S H 7.78 - 90 S CA 58.01 - 90 S HA 4.43 - 90 S CB 63.73 - 90 S C 175.26 - 91 A N 125.98 - 91 A H 7.28 - 91 A CA 52.57 - 91 A HA 4.51 - 91 A CB 19.00 - 91 A C 176.98 - 92 T N 109.69 - 92 T H 8.18 - 92 T CA 60.12 - 92 T HA 4.90 - 92 T CB 70.89 - 92 T C 176.30 - 93 M N 121.01 - 93 M H 9.35 - 93 M CA 56.04 - 93 M HA 4.34 - 93 M CB 28.48 - 93 M C 179.63 - 94 G N 109.03 - 94 G H 9.47 - 94 G CA 47.27 - 94 G HA3 4.02 - 94 G HA2 3.71 - 94 G C 176.44 - 95 Q N 125.42 - 95 Q H 7.99 - 95 Q CA 59.08 - 95 Q HA 4.15 - 95 Q CB 28.13 - 95 Q C 179.46 - 96 L N 121.58 - 96 L H 8.41 - 96 L CA 57.83 - 96 L HA 4.25 - 96 L CB 42.80 - 96 L C 178.94 - 97 Y N 119.80 - 97 Y H 9.02 - 97 Y CA 63.20 - 97 Y HA 3.86 - 97 Y CB 39.58 - 97 Y C 177.99 - 98 Q N 120.45 - 98 Q H 8.41 - 98 Q CA 59.44 - 98 Q HA 4.06 - 98 Q CB 28.48 - 98 Q C 177.24 - 99 E N 115.96 - 99 E H 7.39 - 99 E CA 58.36 - 99 E HA 4.00 - 99 E CB 31.35 - 99 E C 178.20 - 100 H N 113.15 - 100 H H 8.14 - 100 H CA 56.75 - 100 H HA 4.78 - 100 H CB 33.67 - 100 H C 177.17 - 101 H N 120.47 - 101 H H 8.43 - 101 H CA 57.47 - 101 H HA 4.26 - 101 H CB 26.69 - 103 E CA 59.08 - 103 E HA 4.09 - 103 E CB 29.34 - 104 D CA 53.53 - 104 D HA 4.13 - 104 D CB 40.67 - 104 D C 173.90 - 105 F N 103.98 - 105 F H 7.87 - 105 F CA 61.23 - 105 F HA 3.61 - 105 F CB 35.10 - 105 F C 175.31 - 106 F N 120.27 - 106 F H 8.71 - 106 F CA 59.44 - 106 F HA 4.77 - 106 F CB 41.27 - 106 F C 174.63 - 107 L N 122.78 - 107 L H 7.91 - 107 L CA 53.35 - 107 L HA 4.70 - 107 L CB 46.20 - 107 L C 172.88 - 108 Y N 127.94 - 108 Y H 8.87 - 108 Y CA 58.01 - 108 Y HA 4.67 - 108 Y CB 38.85 - 108 Y C 175.03 - 109 I N 124.67 - 109 I H 9.39 - 109 I CA 59.97 - 109 I HA 4.82 - 109 I CB 41.72 - 109 I C 174.55 - 110 A N 128.97 - 110 A H 9.01 - 110 A CA 49.14 - 110 A HA 6.50 - 110 A CB 23.30 - 110 A C 177.69 - 111 Y N 116.90 - 111 Y H 8.53 - 111 Y CA 55.14 - 111 Y HA 6.70 - 111 Y CB 42.98 - 111 Y C 173.72 - 112 S N 113.34 - 112 S H 9.29 - 112 S CA 56.22 - 112 S HA 4.65 - 112 S CB 65.34 - 112 S C 172.43 - 113 D N 121.20 - 113 D H 9.43 - 113 D CA 54.13 - 113 D HA 4.83 - 113 D CB 40.92 - 113 D C 174.97 - 114 E N 120.27 - 114 E H 8.51 - 114 E CA 55.14 - 114 E HA 4.64 - 114 E CB 33.31 - 114 E C 175.09 - 115 S N 113.43 - 115 S H 7.98 - 115 S CA 58.36 - 115 S HA 3.41 - 115 S CB 62.84 - 115 S C 173.46 - 116 V N 120.08 - 116 V H 6.98 - 116 V CA 61.41 - 116 V HA 4.13 - 116 V CB 34.20 - 116 V C 174.74 - 117 Y N 128.04 - 117 Y H 8.23 - 117 Y CA 58.90 - 117 Y HA 3.73 - 117 Y CB 38.15 - 117 Y C 175.50 - 118 G N 113.43 - 118 G H 7.55 - 118 G CA 45.33 - 118 G HA3 3.72 - 118 G HA2 3.58 - 118 G C 172.21 - 119 L N 127.94 - 119 L H 7.39 - 119 L CA 56.45 - 119 L HA 4.08 - 119 L CB 43.51 - -S2 -2 0.514913810094 S -5 0.751834688457 F -6 0.827621600105 V -7 0.838238179834 Y -8 0.795438346184 K -9 0.756919611275 E -10 0.736409047915 E -12 0.822027836698 P -13 0.880984104201 F -14 0.900363588228 E -15 0.880831508178 K -17 0.859835937524 R -18 0.87446280698 S -19 0.888724346024 E -20 0.901756466934 G -21 0.911126283901 E -22 0.901713242853 K -23 0.881971542914 I -24 0.857111083956 R -25 0.845585723201 K -26 0.824536908775 K -27 0.785587901584 Y -28 0.761914764389 P -29 0.773879286525 D -30 0.826670074369 R -31 0.877238994441 V -32 0.909514441346 P -33 0.925107353268 V -34 0.927371589681 I -35 0.919999405262 V -36 0.885809247557 E -37 0.84518176027 K -38 0.775367044158 A -39 0.739225181597 P -40 0.713640624099 K -41 0.748482536459 A -42 0.774506355432 R -43 0.798673148391 I -44 0.756797315716 G -48 0.830678174244 K -49 0.857035287536 K -50 0.860352843247 K -51 0.84764220541 Y -52 0.813225348302 L -53 0.800222663741 V -54 0.777440951036 P -55 0.778591703331 S -56 0.769530036356 D -57 0.797345162007 L -58 0.831401218521 T -59 0.869922762545 V -60 0.880305397429 G -61 0.88566066596 Q -62 0.891252552897 F -63 0.899827464414 Y -64 0.8941801872 F -65 0.890449049645 L -66 0.889040639258 I -67 0.897849849159 R -68 0.881740337217 K -69 0.857417546434 R -70 0.818242297665 I -71 0.800578036912 H -72 0.788672555873 L -73 0.798460240231 R -74 0.809269390123 A -75 0.812378517796 E -76 0.818495365585 D -77 0.820527947783 A -78 0.855574049109 L -79 0.881016068321 F -80 0.912067078004 F -81 0.901491009692 F -82 0.89497395692 V -83 0.883186534558 N -84 0.885945069085 N -85 0.868601249293 V -86 0.847234370761 I -87 0.824621395467 P -88 0.812105098895 P -89 0.798314687806 T -90 0.780847325416 S -91 0.780465886247 A -92 0.798806122906 T -93 0.833622671006 M -94 0.855009594048 G -95 0.87362297954 Q -96 0.876494209934 L -97 0.887123101037 Y -98 0.879633516297 Q -99 0.882910904867 E -100 0.877257054419 H -101 0.879205522448 H -103 0.885648701627 E -104 0.892202486008 D -105 0.900982127533 F -106 0.880138213258 F -107 0.873814874193 L -108 0.877210560246 Y -109 0.910537523615 I -110 0.934472200921 A -111 0.933062999639 Y -112 0.877779001979 S -113 0.82263383471 D -114 0.79012888087 E -115 0.800138644915 S -116 0.805075630652 V -117 0.79565899558 Y -118 0.777905738989 G -119 0.771617071787 L - -pH -5.00 diff --git a/train_model/shifts/gag.tab b/train_model/shifts/gag.tab deleted file mode 100644 index 5799aa7..0000000 --- a/train_model/shifts/gag.tab +++ /dev/null @@ -1,1867 +0,0 @@ - -DATA SEQUENCE GARASVLSGG ELDKWEKIRL RPGGKKQYKL KHIVWASREL ERFAVNPGLL -DATA SEQUENCE ETSEGCRQIL GQLQPSLQTG SEELRSLYNT IAVLYCVHQR IDVKDTKEAL -DATA SEQUENCE DKIEEEQNKS KKKAQQAAAD TGNNSQVSQN YPIVQNLQGQ MVHQAISPRT -DATA SEQUENCE LNAWVKVVEE KAFSPEVIPM FSALSEGATP QDLNTMLNTV GGHQAAMQML -DATA SEQUENCE KETINEEAAE WDRLHPVHAG PIAPGQMREP RGSDIAGTTS TLQEQIGWMT -DATA SEQUENCE HNPPIPVGEI YKRWIILGLN KIVRMYSPTS ILHHHHHH - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %-4s %8.2f - - 1 G CA 43.12 - 1 G HA2 3.85 - 2 A N 123.92 - 2 A H 8.57 - 2 A CA 52.47 - 2 A HA 4.32 - 2 A CB 19.29 - 2 A C 177.61 - 3 R N 120.53 - 3 R H 8.40 - 3 R CA 55.96 - 3 R HA 4.24 - 3 R CB 30.70 - 3 R C 175.90 - 4 A N 125.35 - 4 A H 8.34 - 4 A CA 52.26 - 4 A HA 4.29 - 4 A CB 19.28 - 4 A C 177.31 - 5 S N 114.83 - 5 S H 8.13 - 5 S CA 57.65 - 5 S HA 4.44 - 5 S CB 63.77 - 5 S C 174.37 - 6 V N 121.90 - 6 V H 8.18 - 6 V CA 65.57 - 6 V HA 3.59 - 6 V CB 31.85 - 6 V C 174.51 - 7 L N 115.68 - 7 L H 7.43 - 7 L CA 52.37 - 7 L HA 4.90 - 7 L CB 43.98 - 7 L C 176.90 - 8 S N 118.45 - 8 S H 9.19 - 8 S CA 57.09 - 8 S HA 4.56 - 8 S CB 65.11 - 8 S C 175.19 - 9 G N 109.45 - 9 G H 8.96 - 9 G CA 47.65 - 9 G HA2 3.96 - 9 G C 176.70 - 10 G N 111.15 - 10 G H 8.76 - 10 G CA 46.31 - 10 G HA3 3.98 - 10 G HA2 3.77 - 10 G C 176.75 - 11 E N 120.48 - 11 E H 7.75 - 11 E CA 59.06 - 11 E HA 3.89 - 11 E CB 31.13 - 11 E C 178.52 - 12 L N 121.47 - 12 L H 8.41 - 12 L CA 57.79 - 12 L HA 4.07 - 12 L CB 40.79 - 12 L C 177.69 - 13 D N 116.65 - 13 D H 7.59 - 13 D CA 56.87 - 13 D HA 4.35 - 13 D CB 40.62 - 13 D C 178.47 - 14 K N 115.86 - 14 K H 7.14 - 14 K CA 58.26 - 14 K HA 4.05 - 14 K CB 32.21 - 14 K C 179.18 - 15 W N 122.14 - 15 W H 8.73 - 15 W CA 60.16 - 15 W HA 4.02 - 15 W CB 31.01 - 15 W C 175.59 - 16 E N 107.88 - 16 E H 7.58 - 16 E CA 56.30 - 16 E HA 4.64 - 16 E CB 29.03 - 16 E C 177.11 - 17 K N 116.10 - 17 K H 7.49 - 17 K CA 55.39 - 17 K HA 4.48 - 17 K CB 33.61 - 17 K C 177.27 - 18 I N 124.44 - 18 I H 7.63 - 18 I CA 62.98 - 18 I HA 3.54 - 18 I CB 38.00 - 18 I C 175.38 - 19 R N 126.06 - 19 R H 8.03 - 19 R CA 56.12 - 19 R HA 4.40 - 19 R CB 30.89 - 19 R C 176.36 - 20 L N 120.80 - 20 L H 7.78 - 20 L CA 58.19 - 20 L HA 3.40 - 20 L CB 41.39 - 20 L C 179.63 - 21 R N 119.59 - 21 R H 9.01 - 21 R CA 52.62 - 21 R HA 4.84 - 21 R CB 31.47 - 22 P CA 63.30 - 22 P HA 4.31 - 22 P CB 31.00 - 22 P C 178.43 - 23 G N 112.92 - 23 G H 9.15 - 23 G CA 45.64 - 23 G HA3 3.78 - 23 G HA2 4.00 - 23 G C 174.65 - 24 G N 108.11 - 24 G H 8.15 - 24 G CA 44.54 - 24 G HA2 4.16 - 24 G C 173.66 - 25 K N 117.81 - 25 K H 8.32 - 25 K CA 56.80 - 25 K HA 4.30 - 25 K CB 33.82 - 25 K C 177.66 - 26 K N 117.83 - 26 K H 7.61 - 26 K CA 57.07 - 26 K HA 4.32 - 26 K CB 33.58 - 26 K C 177.25 - 27 Q N 122.95 - 27 Q H 8.42 - 27 Q CA 54.35 - 27 Q HA 4.83 - 27 Q CB 34.73 - 27 Q C 175.04 - 28 Y N 119.77 - 28 Y H 7.82 - 28 Y CA 60.99 - 28 Y HA 3.65 - 28 Y CB 36.85 - 28 Y C 175.31 - 29 K N 118.75 - 29 K H 10.61 - 29 K CA 53.82 - 29 K HA 5.16 - 29 K CB 38.40 - 29 K C 180.45 - 30 L N 128.57 - 30 L H 9.82 - 30 L CA 59.09 - 30 L HA 4.20 - 30 L CB 40.90 - 30 L C 179.96 - 31 K N 115.78 - 31 K H 8.40 - 31 K CA 59.05 - 31 K HA 4.17 - 31 K CB 31.35 - 31 K C 178.08 - 32 H N 119.38 - 32 H H 8.11 - 32 H CA 62.84 - 32 H HA 4.56 - 32 H CB 33.67 - 32 H C 178.37 - 33 I N 119.91 - 33 I H 7.90 - 33 I CA 63.58 - 33 I HA 3.78 - 33 I CB 36.65 - 33 I C 177.90 - 34 V N 122.23 - 34 V H 7.76 - 34 V CA 66.58 - 34 V HA 3.59 - 34 V CB 31.79 - 34 V C 178.69 - 35 W N 120.16 - 35 W H 8.45 - 35 W CA 61.82 - 35 W HA 4.22 - 35 W CB 28.14 - 35 W C 177.41 - 36 A N 120.57 - 36 A H 8.33 - 36 A CA 55.05 - 36 A HA 3.37 - 36 A CB 17.14 - 36 A C 178.61 - 37 S N 111.91 - 37 S H 8.28 - 37 S CA 62.70 - 37 S HA 3.93 - 37 S CB 63.13 - 37 S C 175.63 - 38 R N 120.23 - 38 R H 7.67 - 38 R CA 58.46 - 38 R HA 4.04 - 38 R CB 29.74 - 38 R C 179.77 - 39 E N 120.46 - 39 E H 8.30 - 39 E CA 58.04 - 39 E HA 3.66 - 39 E CB 28.99 - 39 E C 178.31 - 40 L N 117.34 - 40 L H 8.06 - 40 L CA 58.27 - 40 L HA 3.92 - 40 L CB 39.78 - 40 L C 179.14 - 41 E N 117.27 - 41 E H 7.57 - 41 E CA 59.42 - 41 E HA 4.12 - 41 E CB 28.92 - 41 E C 180.33 - 42 R N 120.08 - 42 R H 7.66 - 42 R CA 58.46 - 42 R HA 3.96 - 42 R CB 29.21 - 42 R C 177.25 - 43 F N 117.80 - 43 F H 7.56 - 43 F CA 57.20 - 43 F HA 4.57 - 43 F CB 38.67 - 43 F C 173.84 - 44 A N 119.06 - 44 A H 7.92 - 44 A CA 53.07 - 44 A HA 4.00 - 44 A CB 16.22 - 44 A C 175.76 - 45 V N 119.89 - 45 V H 7.88 - 45 V CA 60.62 - 45 V HA 4.10 - 45 V CB 33.39 - 45 V C 174.91 - 46 N N 125.73 - 46 N H 8.39 - 46 N CA 50.95 - 46 N HA 4.63 - 46 N CB 39.04 - 47 P CA 64.06 - 47 P HA 4.21 - 47 P CB 31.63 - 47 P C 178.78 - 48 G N 108.49 - 48 G H 8.64 - 48 G CA 46.31 - 48 G HA2 3.78 - 48 G C 176.66 - 49 L N 121.92 - 49 L H 7.74 - 49 L CA 56.94 - 49 L HA 4.15 - 49 L CB 41.67 - 49 L C 177.71 - 50 L N 112.23 - 50 L H 7.44 - 50 L CA 55.93 - 50 L HA 4.17 - 50 L CB 42.43 - 50 L C 178.09 - 51 E N 114.79 - 51 E H 7.52 - 51 E CA 58.07 - 51 E HA 4.08 - 51 E CB 30.54 - 51 E C 175.35 - 52 T N 103.17 - 52 T H 7.25 - 52 T CA 58.06 - 52 T HA 4.39 - 52 T CB 73.01 - 52 T C 175.06 - 53 S N 119.53 - 53 S H 9.33 - 53 S CA 62.40 - 53 S HA 4.08 - 53 S CB 62.34 - 53 S C 176.02 - 54 E N 121.60 - 54 E H 8.96 - 54 E CA 59.47 - 54 E HA 4.07 - 54 E CB 28.48 - 54 E C 179.22 - 55 G N 111.00 - 55 G H 8.55 - 55 G CA 47.80 - 55 G HA3 3.73 - 55 G HA2 4.59 - 55 G C 177.11 - 56 C N 118.64 - 56 C H 8.14 - 56 C CA 64.75 - 56 C HA 3.99 - 56 C CB 27.57 - 56 C C 176.38 - 57 R N 119.83 - 57 R H 8.51 - 57 R CA 59.69 - 57 R HA 3.53 - 57 R CB 29.85 - 57 R C 179.06 - 58 Q N 120.17 - 58 Q H 8.06 - 58 Q CA 58.89 - 58 Q HA 4.05 - 58 Q CB 27.88 - 58 Q C 179.37 - 59 I N 120.28 - 59 I H 8.18 - 59 I CA 65.53 - 59 I HA 3.53 - 59 I CB 37.71 - 59 I C 178.06 - 60 L N 119.09 - 60 L H 8.38 - 60 L CA 58.54 - 60 L HA 3.81 - 60 L CB 40.52 - 60 L C 179.58 - 61 G N 103.76 - 61 G H 7.91 - 61 G CA 46.84 - 61 G HA2 3.91 - 61 G C 176.16 - 62 Q N 119.95 - 62 Q H 7.82 - 62 Q CA 58.00 - 62 Q HA 4.14 - 62 Q CB 28.84 - 62 Q C 178.31 - 63 L N 117.09 - 63 L H 8.29 - 63 L CA 55.97 - 63 L HA 4.26 - 63 L CB 43.81 - 63 L C 178.09 - 64 Q N 119.14 - 64 Q H 8.12 - 64 Q CA 61.23 - 64 Q HA 3.76 - 64 Q CB 25.68 - 65 P CA 65.56 - 65 P HA 4.34 - 65 P CB 30.90 - 65 P C 178.05 - 66 S N 111.63 - 66 S H 7.85 - 66 S CA 59.47 - 66 S HA 4.46 - 66 S CB 63.79 - 66 S C 175.21 - 67 L N 121.53 - 67 L H 7.69 - 67 L CA 57.67 - 67 L HA 3.82 - 67 L CB 41.49 - 67 L C 179.31 - 68 Q N 116.47 - 68 Q H 8.03 - 68 Q CA 58.10 - 68 Q HA 4.09 - 68 Q CB 28.17 - 68 Q C 177.11 - 69 T N 107.37 - 69 T H 7.54 - 69 T CA 61.47 - 69 T HA 4.43 - 69 T CB 69.44 - 69 T C 175.59 - 70 G N 109.78 - 70 G H 7.74 - 70 G CA 45.32 - 70 G HA3 3.87 - 70 G HA2 4.15 - 70 G C 173.70 - 71 S N 114.56 - 71 S H 7.96 - 71 S CA 57.22 - 71 S HA 4.56 - 71 S CB 64.72 - 71 S C 175.76 - 72 E N 125.36 - 72 E H 9.12 - 72 E CA 59.18 - 72 E HA 4.11 - 72 E CB 28.93 - 72 E C 178.77 - 73 E N 120.89 - 73 E H 8.51 - 73 E CA 59.73 - 73 E HA 4.24 - 73 E CB 29.28 - 73 E C 178.00 - 74 L N 120.39 - 74 L H 7.69 - 74 L CA 57.59 - 74 L HA 4.05 - 74 L CB 40.96 - 74 L C 178.74 - 75 R N 119.43 - 75 R H 7.90 - 75 R CA 59.55 - 75 R HA 3.87 - 75 R CB 29.20 - 75 R C 177.99 - 76 S N 114.51 - 76 S H 8.57 - 76 S CA 62.27 - 76 S HA 4.32 - 76 S CB 62.92 - 76 S C 177.50 - 77 L N 125.90 - 77 L H 8.52 - 77 L CA 58.83 - 77 L HA 4.41 - 77 L CB 42.13 - 77 L C 176.88 - 78 Y N 120.43 - 78 Y H 8.76 - 78 Y CA 62.59 - 78 Y HA 3.59 - 78 Y CB 39.52 - 78 Y C 176.49 - 79 N N 117.25 - 79 N H 8.85 - 79 N CA 55.62 - 79 N HA 4.30 - 79 N CB 37.60 - 79 N C 176.91 - 80 T N 115.73 - 80 T H 8.12 - 80 T CA 67.70 - 80 T HA 3.93 - 80 T CB 69.06 - 80 T C 176.03 - 81 I N 121.46 - 81 I H 8.16 - 81 I CA 64.00 - 81 I HA 3.66 - 81 I CB 36.20 - 81 I C 176.90 - 82 A N 125.47 - 82 A H 8.81 - 82 A CA 55.59 - 82 A HA 3.90 - 82 A CB 17.58 - 82 A C 179.66 - 83 V N 117.78 - 83 V H 7.77 - 83 V CA 67.25 - 83 V HA 3.34 - 83 V CB 30.43 - 83 V C 177.85 - 84 L N 122.22 - 84 L H 8.16 - 84 L CA 58.19 - 84 L HA 3.76 - 84 L CB 41.98 - 84 L C 177.74 - 85 Y N 119.20 - 85 Y H 9.10 - 85 Y CA 62.50 - 85 Y HA 3.88 - 85 Y CB 37.95 - 85 Y C 176.61 - 86 C N 116.29 - 86 C H 7.55 - 86 C CA 65.24 - 86 C HA 3.73 - 86 C CB 26.14 - 86 C C 176.49 - 87 V N 120.42 - 87 V H 8.42 - 87 V CA 66.26 - 87 V HA 3.87 - 87 V CB 31.32 - 87 V C 180.86 - 88 H N 118.87 - 88 H H 8.78 - 88 H CA 56.80 - 88 H HA 4.87 - 88 H CB 28.80 - 88 H C 177.01 - 89 Q N 116.81 - 89 Q H 8.01 - 89 Q CA 55.03 - 89 Q HA 4.36 - 89 Q CB 30.83 - 89 Q C 174.81 - 90 R N 115.46 - 90 R H 7.89 - 90 R CA 56.88 - 90 R HA 3.98 - 90 R CB 25.87 - 90 R C 175.62 - 91 I N 120.95 - 91 I H 8.42 - 91 I CA 60.57 - 91 I HA 3.99 - 91 I CB 38.82 - 91 I C 176.22 - 92 D N 129.28 - 92 D H 8.62 - 92 D CA 54.79 - 92 D HA 4.45 - 92 D CB 40.15 - 92 D C 175.63 - 93 V N 116.05 - 93 V H 7.78 - 93 V CA 58.97 - 93 V HA 4.66 - 93 V CB 35.41 - 93 V C 176.02 - 94 K N 118.84 - 94 K H 9.18 - 94 K CA 56.41 - 94 K HA 4.37 - 94 K C 177.07 - 95 D N 112.09 - 95 D H 7.44 - 95 D CA 52.69 - 95 D HA 5.55 - 95 D CB 44.39 - 95 D C 176.58 - 96 T N 109.82 - 96 T H 7.28 - 96 T CA 65.73 - 96 T HA 3.65 - 96 T CB 69.97 - 96 T C 175.06 - 97 K N 121.26 - 97 K H 7.88 - 97 K CA 59.42 - 97 K HA 3.93 - 97 K CB 31.63 - 97 K C 178.19 - 98 E N 119.55 - 98 E H 8.41 - 98 E CA 59.58 - 98 E HA 4.06 - 98 E CB 29.84 - 98 E C 179.11 - 99 A N 119.39 - 99 A H 7.43 - 99 A CA 55.17 - 99 A HA 4.35 - 99 A CB 19.56 - 99 A C 178.62 - 100 L N 118.21 - 100 L H 8.13 - 100 L CA 57.87 - 100 L HA 3.97 - 100 L CB 41.36 - 100 L C 180.37 - 101 D N 120.45 - 101 D H 8.62 - 101 D CA 57.05 - 101 D HA 4.38 - 101 D CB 39.51 - 101 D C 179.38 - 102 K N 120.47 - 102 K H 8.20 - 102 K CA 57.94 - 102 K HA 4.14 - 102 K CB 31.19 - 102 K C 179.91 - 103 I N 119.55 - 103 I H 8.17 - 103 I CA 64.25 - 103 I HA 3.79 - 103 I CB 37.17 - 103 I C 178.31 - 104 E N 121.46 - 104 E H 8.01 - 104 E CA 59.03 - 104 E HA 4.07 - 104 E CB 28.70 - 104 E C 178.66 - 105 E N 119.30 - 105 E H 8.03 - 105 E CA 58.89 - 105 E HA 4.08 - 105 E CB 29.26 - 105 E C 178.94 - 106 E N 118.73 - 106 E H 8.24 - 106 E CA 57.77 - 106 E HA 4.27 - 106 E CB 29.53 - 106 E C 178.85 - 107 Q CA 57.76 - 107 Q H 8.53 - 107 Q HA 4.14 - 107 Q C 177.81 - 108 N N 118.27 - 108 N H 8.23 - 108 N CA 54.55 - 108 N HA 4.61 - 108 N CB 38.42 - 108 N C 176.70 - 109 K N 120.58 - 109 K H 8.03 - 109 K CA 57.98 - 109 K HA 4.17 - 109 K CB 32.44 - 109 K C 177.76 - 110 S N 114.97 - 110 S H 8.05 - 110 S CA 59.38 - 110 S HA 4.35 - 110 S CB 63.36 - 110 S C 175.25 - 119 A N 122.71 - 119 A H 8.16 - 119 A CA 52.47 - 119 A HA 4.26 - 119 A CB 19.28 - 119 A C 177.55 - 120 D N 119.41 - 120 D H 8.27 - 120 D CA 54.04 - 120 D HA 4.66 - 120 D CB 40.81 - 120 D C 176.59 - 121 T N 113.60 - 121 T H 8.08 - 121 T CA 61.87 - 121 T HA 4.31 - 121 T CB 69.48 - 121 T C 175.45 - 122 G N 110.74 - 122 G H 8.43 - 122 G CA 45.38 - 122 G HA2 3.95 - 122 G C 174.09 - 123 N N 118.59 - 123 N H 8.27 - 123 N CA 53.16 - 123 N HA 4.71 - 123 N CB 38.55 - 123 N C 175.16 - 124 N N 119.37 - 124 N H 8.46 - 124 N CA 53.28 - 124 N HA 4.72 - 124 N CB 38.72 - 124 N C 175.38 - 125 S N 115.94 - 125 S H 8.27 - 125 S CA 58.63 - 125 S HA 4.40 - 125 S CB 63.47 - 125 S C 174.60 - 126 Q N 121.86 - 126 Q H 8.37 - 126 Q CA 55.89 - 126 Q HA 4.34 - 126 Q C 176.07 - 127 V N 120.28 - 127 V H 8.04 - 127 V CA 62.31 - 127 V HA 4.11 - 127 V CB 32.50 - 127 V C 176.22 - 128 S N 118.76 - 128 S H 8.27 - 128 S CA 58.27 - 128 S HA 4.39 - 128 S CB 63.62 - 128 S C 174.47 - 129 Q N 121.83 - 129 Q H 8.31 - 129 Q CA 55.71 - 129 Q HA 4.27 - 129 Q CB 29.24 - 129 Q C 175.27 - 130 N N 119.14 - 130 N H 8.25 - 130 N CA 52.92 - 130 N HA 4.64 - 130 N CB 38.85 - 130 N C 174.20 - 131 Y N 121.32 - 131 Y H 8.00 - 131 Y CA 55.65 - 131 Y HA 4.77 - 131 Y CB 38.03 - 132 P CA 63.01 - 132 P HA 4.42 - 132 P CB 31.94 - 132 P C 176.44 - 133 I N 120.93 - 133 I H 8.10 - 133 I CA 61.03 - 133 I HA 4.15 - 133 I CB 38.48 - 133 I C 176.28 - 134 V N 123.88 - 134 V H 8.15 - 134 V CA 62.10 - 134 V HA 4.10 - 134 V CB 32.62 - 134 V C 175.83 - 135 Q N 123.84 - 135 Q H 8.43 - 135 Q CA 55.76 - 135 Q HA 4.32 - 135 Q CB 29.74 - 135 Q C 175.45 - 136 N N 119.98 - 136 N H 8.45 - 136 N CA 52.96 - 136 N HA 4.69 - 136 N CB 38.68 - 136 N C 175.29 - 137 L N 122.58 - 137 L H 8.28 - 137 L CA 55.45 - 137 L HA 4.26 - 137 L CB 42.03 - 137 L C 177.43 - 138 Q N 119.95 - 138 Q H 8.31 - 138 Q CA 56.33 - 138 Q HA 4.27 - 138 Q CB 28.92 - 138 Q C 176.62 - 139 G N 109.22 - 139 G H 8.32 - 139 G CA 45.39 - 139 G HA2 3.92 - 139 G C 174.15 - 140 Q N 119.32 - 140 Q H 8.12 - 140 Q CA 55.70 - 140 Q HA 4.32 - 140 Q CB 29.30 - 140 Q C 175.88 - 141 M N 121.05 - 141 M H 8.35 - 141 M CA 55.50 - 141 M HA 4.43 - 141 M CB 32.69 - 141 M C 175.90 - 142 V N 120.85 - 142 V H 8.08 - 142 V CA 62.01 - 142 V HA 4.08 - 142 V CB 32.69 - 142 V C 175.54 - 143 H N 122.13 - 143 H H 8.53 - 143 H CA 55.40 - 143 H HA 4.60 - 143 H CB 29.30 - 143 H C 173.53 - 144 Q N 124.92 - 144 Q H 8.38 - 144 Q CA 55.15 - 144 Q HA 4.29 - 144 Q CB 29.56 - 144 Q C 174.57 - 145 A N 125.84 - 145 A H 8.32 - 145 A CA 52.00 - 145 A HA 4.38 - 145 A CB 19.70 - 145 A C 177.41 - 146 I N 120.63 - 146 I H 7.89 - 146 I CA 61.22 - 146 I HA 4.06 - 146 I CB 38.74 - 146 I C 174.65 - 147 S N 122.66 - 147 S H 8.39 - 147 S CA 56.31 - 147 S HA 4.70 - 147 S CB 63.79 - 148 P CA 65.17 - 148 P HA 4.28 - 148 P CB 31.73 - 148 P C 178.56 - 149 R N 116.78 - 149 R H 8.03 - 149 R CA 59.03 - 149 R HA 4.11 - 149 R CB 29.84 - 149 R C 178.98 - 150 T N 119.18 - 150 T H 7.79 - 150 T CA 65.76 - 150 T HA 3.96 - 150 T CB 68.29 - 150 T C 177.60 - 151 L N 121.65 - 151 L H 8.20 - 151 L CA 58.02 - 151 L HA 4.11 - 151 L CB 41.38 - 151 L C 178.49 - 152 N N 116.46 - 152 N H 8.51 - 152 N CA 55.94 - 152 N HA 4.42 - 152 N CB 38.13 - 152 N C 177.47 - 153 A N 122.59 - 153 A H 7.83 - 153 A CA 54.95 - 153 A HA 4.13 - 153 A CB 17.93 - 153 A C 179.77 - 154 W N 120.00 - 154 W H 8.07 - 154 W CA 58.78 - 154 W HA 4.57 - 154 W CB 29.82 - 154 W C 175.99 - 155 V N 118.39 - 155 V H 8.30 - 155 V CA 66.43 - 155 V HA 3.11 - 155 V CB 31.54 - 155 V C 178.08 - 156 K N 117.84 - 156 K H 7.67 - 156 K CA 58.90 - 156 K HA 3.95 - 156 K CB 31.97 - 156 K C 178.63 - 157 V N 119.34 - 157 V H 7.66 - 157 V CA 65.98 - 157 V HA 3.69 - 157 V CB 31.12 - 157 V C 177.49 - 158 V N 119.80 - 158 V H 7.46 - 158 V CA 65.50 - 158 V HA 3.12 - 158 V CB 30.67 - 158 V C 178.84 - 159 E N 119.54 - 159 E H 8.19 - 159 E CA 58.78 - 159 E HA 4.02 - 159 E CB 29.14 - 159 E C 178.21 - 160 E N 116.42 - 160 E H 8.01 - 160 E CA 58.07 - 160 E HA 4.14 - 160 E CB 30.35 - 160 E C 178.09 - 161 K N 116.08 - 161 K H 8.47 - 161 K CA 55.45 - 161 K HA 4.28 - 161 K CB 32.59 - 161 K C 176.57 - 162 A N 123.16 - 162 A H 7.92 - 162 A CA 52.82 - 162 A HA 3.65 - 162 A CB 17.59 - 162 A C 174.07 - 163 F N 114.48 - 163 F H 7.47 - 163 F CA 57.46 - 163 F HA 4.40 - 163 F CB 37.28 - 163 F C 174.69 - 164 S N 114.92 - 164 S H 7.29 - 164 S CA 56.74 - 164 S HA 4.78 - 164 S CB 63.36 - 165 P CA 66.00 - 165 P HA 4.25 - 165 P CB 31.67 - 165 P C 178.53 - 166 E N 115.97 - 166 E H 8.64 - 166 E CA 58.50 - 166 E HA 4.11 - 166 E CB 29.46 - 166 E C 177.22 - 167 V N 116.95 - 167 V H 8.27 - 167 V CA 64.85 - 167 V HA 3.91 - 167 V CB 31.78 - 167 V C 176.87 - 168 I N 119.67 - 168 I H 7.59 - 168 I CA 67.75 - 168 I HA 3.91 - 168 I CB 41.63 - 169 P CA 65.27 - 169 P HA 4.39 - 169 P CB 30.52 - 169 P C 180.07 - 170 M N 115.82 - 170 M H 7.08 - 170 M CA 58.24 - 170 M HA 4.41 - 170 M CB 32.10 - 170 M C 177.32 - 171 F N 120.55 - 171 F H 8.80 - 171 F CA 61.74 - 171 F HA 3.54 - 171 F CB 41.75 - 171 F C 178.57 - 172 S N 114.44 - 172 S H 8.49 - 172 S CA 62.15 - 172 S HA 3.90 - 172 S CB 62.47 - 172 S C 175.60 - 173 A N 121.54 - 173 A H 7.74 - 173 A CA 54.52 - 173 A HA 4.13 - 173 A CB 18.32 - 173 A C 180.21 - 174 L N 116.57 - 174 L H 7.90 - 174 L CA 56.13 - 174 L HA 4.10 - 174 L CB 41.72 - 174 L C 176.37 - 175 S N 109.01 - 175 S H 7.20 - 175 S CA 57.46 - 175 S HA 3.91 - 175 S CB 63.43 - 175 S C 174.72 - 176 E N 124.48 - 176 E H 7.05 - 176 E CA 57.92 - 176 E HA 4.00 - 176 E CB 28.71 - 176 E C 177.78 - 177 G N 115.52 - 177 G H 9.14 - 177 G CA 45.57 - 177 G HA3 4.02 - 177 G HA2 3.72 - 177 G C 173.82 - 178 A N 120.55 - 178 A H 7.47 - 178 A CA 52.42 - 178 A HA 4.41 - 178 A CB 20.11 - 178 A C 178.42 - 179 T N 109.08 - 179 T H 8.41 - 179 T CA 59.59 - 179 T HA 4.47 - 179 T CB 63.66 - 180 P CA 66.81 - 180 P C 176.90 - 181 Q N 115.61 - 181 Q H 8.39 - 181 Q CA 60.11 - 181 Q HA 4.22 - 181 Q CB 29.11 - 181 Q C 178.68 - 182 D N 120.36 - 182 D H 7.92 - 182 D CA 57.51 - 182 D HA 4.36 - 182 D CB 42.03 - 182 D C 178.61 - 183 L N 120.66 - 183 L H 8.26 - 183 L CA 58.05 - 183 L HA 3.74 - 183 L CB 41.58 - 183 L C 178.96 - 184 N N 117.79 - 184 N H 8.66 - 184 N CA 56.33 - 184 N HA 4.68 - 184 N CB 37.21 - 184 N C 178.18 - 185 T N 120.08 - 185 T H 8.44 - 185 T CA 66.97 - 185 T HA 3.99 - 185 T CB 68.02 - 185 T C 177.09 - 186 M N 120.57 - 186 M H 8.09 - 186 M CA 60.26 - 186 M HA 3.90 - 186 M CB 32.67 - 186 M C 179.28 - 187 L N 120.50 - 187 L H 8.54 - 187 L CA 58.03 - 187 L HA 4.13 - 187 L CB 41.15 - 187 L C 178.96 - 188 N N 116.22 - 188 N H 8.53 - 188 N CA 55.02 - 188 N HA 4.62 - 188 N CB 38.10 - 188 N C 176.98 - 189 T N 111.46 - 189 T H 7.61 - 189 T CA 63.79 - 189 T HA 4.29 - 189 T CB 69.57 - 189 T C 174.92 - 190 V N 120.14 - 190 V H 7.40 - 190 V CA 63.26 - 190 V HA 3.91 - 190 V CB 31.55 - 190 V C 175.99 - 191 G N 113.75 - 191 G H 8.36 - 191 G CA 45.07 - 191 G HA3 3.83 - 191 G HA2 4.25 - 191 G C 174.53 - 192 G N 108.83 - 192 G H 8.44 - 192 G CA 45.48 - 192 G HA2 3.83 - 192 G C 174.11 - 193 H N 118.12 - 193 H H 8.59 - 193 H CA 55.07 - 193 H HA 4.65 - 193 H CB 27.22 - 193 H C 174.98 - 194 Q N 119.50 - 194 Q H 8.49 - 194 Q CA 60.52 - 194 Q HA 3.85 - 194 Q CB 28.21 - 194 Q C 178.30 - 195 A N 122.14 - 195 A H 8.65 - 195 A CA 55.28 - 195 A HA 4.15 - 195 A CB 17.53 - 195 A C 180.57 - 196 A N 121.74 - 196 A H 7.99 - 196 A CA 54.80 - 196 A HA 3.93 - 196 A CB 18.35 - 196 A C 179.15 - 197 M N 115.49 - 197 M H 8.35 - 197 M CA 56.42 - 197 M HA 4.45 - 197 M CB 30.23 - 197 M C 179.35 - 198 Q N 120.35 - 198 Q H 8.31 - 198 Q CA 58.89 - 198 Q HA 4.09 - 198 Q CB 27.64 - 198 Q C 178.55 - 199 M N 119.69 - 199 M H 7.67 - 199 M CA 58.63 - 199 M HA 4.13 - 199 M CB 32.44 - 199 M C 179.52 - 200 L N 123.19 - 200 L H 8.42 - 200 L CA 58.84 - 200 L HA 3.92 - 200 L CB 41.63 - 200 L C 178.40 - 201 K N 119.14 - 201 K H 8.45 - 201 K CA 59.77 - 201 K HA 3.97 - 201 K CB 31.72 - 201 K C 178.77 - 202 E N 118.86 - 202 E H 8.25 - 202 E CA 59.30 - 202 E HA 4.09 - 202 E CB 28.49 - 202 E C 179.21 - 203 T N 117.64 - 203 T H 7.94 - 203 T CA 67.29 - 203 T HA 3.95 - 203 T CB 68.67 - 203 T C 175.99 - 204 I N 122.39 - 204 I H 8.43 - 204 I CA 65.98 - 204 I HA 3.46 - 204 I CB 37.87 - 204 I C 176.91 - 205 N N 117.22 - 205 N H 8.31 - 205 N CA 55.99 - 205 N HA 4.28 - 205 N CB 37.50 - 205 N C 178.69 - 206 E N 121.65 - 206 E H 8.04 - 206 E CA 59.00 - 206 E HA 4.06 - 206 E CB 28.69 - 206 E C 179.35 - 207 E N 120.48 - 207 E H 8.18 - 207 E CA 57.89 - 207 E HA 3.57 - 207 E CB 28.57 - 207 E C 178.62 - 208 A N 123.96 - 208 A H 8.37 - 208 A CA 54.77 - 208 A HA 3.73 - 208 A CB 17.41 - 208 A C 178.76 - 209 A N 119.42 - 209 A H 7.57 - 209 A CA 54.56 - 209 A HA 4.23 - 209 A CB 17.63 - 209 A C 181.28 - 210 E N 120.67 - 210 E H 7.81 - 210 E CA 58.61 - 210 E HA 4.14 - 210 E CB 28.58 - 210 E C 178.15 - 211 W N 121.13 - 211 W H 8.45 - 211 W CA 61.66 - 211 W HA 4.15 - 211 W CB 27.90 - 211 W C 179.59 - 212 D N 119.67 - 212 D H 8.23 - 212 D CA 57.42 - 212 D HA 4.43 - 212 D CB 38.86 - 212 D C 178.54 - 213 R N 120.28 - 213 R H 7.81 - 213 R CA 58.91 - 213 R HA 4.00 - 213 R CB 30.40 - 213 R C 178.07 - 214 L N 116.88 - 214 L H 7.59 - 214 L CA 55.02 - 214 L HA 3.99 - 214 L CB 42.53 - 214 L C 176.22 - 215 H N 116.80 - 215 H H 7.68 - 215 H CA 52.76 - 215 H HA 4.71 - 215 H CB 26.86 - 216 P CA 62.94 - 216 P HA 4.47 - 216 P CB 31.72 - 216 P C 177.07 - 217 V N 120.83 - 217 V H 8.26 - 217 V CA 62.09 - 217 V HA 4.00 - 217 V CB 32.80 - 217 V C 176.21 - 218 H N 124.54 - 218 H H 8.94 - 218 H CA 55.15 - 218 H HA 4.68 - 218 H CB 28.89 - 218 H C 174.10 - 219 A N 127.70 - 219 A H 8.56 - 219 A CA 52.31 - 219 A HA 4.39 - 219 A CB 19.28 - 219 A C 177.44 - 220 G N 109.22 - 220 G H 8.13 - 220 G CA 44.37 - 220 G HA3 4.03 - 220 G HA2 4.25 - 221 P CA 62.78 - 221 P HA 4.46 - 221 P CB 32.09 - 221 P C 176.90 - 222 I N 121.97 - 222 I H 8.35 - 222 I CA 60.04 - 222 I HA 4.21 - 222 I CB 38.55 - 222 I C 175.69 - 223 A N 130.62 - 223 A H 8.36 - 223 A CA 50.36 - 223 A HA 4.55 - 223 A CB 17.69 - 224 P CA 63.77 - 224 P HA 4.33 - 224 P CB 31.45 - 224 P C 178.11 - 225 G N 111.95 - 225 G H 8.74 - 225 G CA 45.30 - 225 G HA3 3.73 - 225 G HA2 4.18 - 225 G C 174.31 - 226 Q N 119.63 - 226 Q H 7.89 - 226 Q CA 54.55 - 226 Q HA 4.49 - 226 Q CB 29.52 - 226 Q C 175.10 - 227 M N 120.99 - 227 M H 8.48 - 227 M CA 54.76 - 227 M HA 4.48 - 227 M CB 34.55 - 227 M C 175.98 - 228 R N 123.71 - 228 R H 8.79 - 228 R CA 55.22 - 228 R HA 4.51 - 228 R CB 30.14 - 228 R C 174.95 - 229 E N 123.48 - 229 E H 8.73 - 229 E CA 54.09 - 229 E HA 4.47 - 229 E CB 29.17 - 230 P CA 62.51 - 230 P HA 4.19 - 230 P CB 33.71 - 230 P C 177.27 - 231 R N 121.91 - 231 R H 9.75 - 231 R CA 53.09 - 231 R HA 4.89 - 231 R CB 30.74 - 232 G N 116.83 - 232 G H 7.61 - 232 G CA 48.29 - 232 G HA3 3.65 - 232 G HA2 4.14 - 232 G C 176.08 - 233 S N 114.78 - 233 S H 9.26 - 233 S CA 60.81 - 233 S HA 4.03 - 233 S CB 61.34 - 233 S C 176.74 - 234 D N 122.91 - 234 D H 7.35 - 234 D CA 56.78 - 234 D HA 4.35 - 234 D C 179.76 - 235 I N 125.55 - 235 I H 7.41 - 235 I CA 65.49 - 235 I HA 2.84 - 235 I CB 36.81 - 235 I C 172.60 - 236 A N 112.28 - 236 A H 7.03 - 236 A CA 50.44 - 236 A HA 2.32 - 236 A CB 18.36 - 236 A C 177.16 - 237 G N 102.11 - 237 G H 6.95 - 237 G CA 45.35 - 237 G HA2 3.54 - 237 G C 173.71 - 238 T N 113.08 - 238 T H 8.23 - 238 T CA 63.84 - 238 T HA 4.29 - 238 T CB 68.64 - 238 T C 177.03 - 239 T N 106.13 - 239 T H 7.14 - 239 T CA 60.71 - 239 T HA 4.63 - 239 T CB 69.13 - 239 T C 173.10 - 240 S N 112.22 - 240 S H 7.17 - 240 S CA 54.09 - 240 S HA 5.32 - 240 S CB 66.83 - 240 S C 173.82 - 241 T N 111.95 - 241 T H 8.70 - 241 T CA 59.26 - 241 T HA 4.54 - 241 T CB 71.45 - 241 T C 175.79 - 242 L N 122.83 - 242 L H 8.86 - 242 L CA 57.92 - 242 L HA 3.92 - 242 L CB 41.01 - 242 L C 178.06 - 243 Q N 115.49 - 243 Q H 8.25 - 243 Q CA 59.44 - 243 Q HA 3.79 - 243 Q CB 27.62 - 243 Q C 179.74 - 244 E N 120.66 - 244 E H 7.66 - 244 E CA 58.62 - 244 E HA 3.29 - 244 E C 177.58 - 245 Q N 117.92 - 245 Q H 8.13 - 245 Q CA 59.79 - 245 Q HA 4.13 - 245 Q CB 29.11 - 245 Q C 178.08 - 246 I N 118.25 - 246 I H 8.66 - 246 I CA 63.99 - 246 I HA 3.75 - 246 I CB 37.48 - 246 I C 179.60 - 247 G N 111.75 - 247 G H 8.16 - 247 G CA 47.12 - 247 G HA2 3.62 - 247 G C 176.13 - 248 W N 122.09 - 248 W H 8.24 - 248 W CA 62.35 - 248 W HA 4.52 - 248 W CB 27.39 - 248 W C 178.92 - 249 M N 117.33 - 249 M H 8.55 - 249 M CA 59.49 - 249 M HA 4.08 - 249 M CB 29.62 - 249 M C 177.50 - 250 T N 104.87 - 250 T H 7.96 - 250 T CA 61.07 - 250 T HA 4.54 - 250 T CB 69.92 - 250 T C 173.89 - 251 H N 123.02 - 251 H H 7.30 - 251 H CA 56.81 - 251 H HA 4.27 - 251 H CB 28.24 - 251 H C 171.93 - 252 N N 119.74 - 252 N H 7.64 - 252 N CA 49.12 - 252 N HA 5.11 - 252 N CB 39.51 - 253 P CA 62.04 - 253 P HA 5.22 - 253 P CB 32.97 - 254 P CA 64.00 - 254 P HA 4.56 - 254 P CB 31.94 - 254 P C 175.81 - 255 I N 121.78 - 255 I H 8.21 - 255 I CA 59.19 - 255 I HA 4.57 - 255 I CB 38.55 - 256 P CA 62.35 - 256 P HA 4.77 - 256 P C 176.72 - 257 V N 115.97 - 257 V H 8.93 - 257 V CA 65.76 - 257 V HA 3.44 - 257 V C 176.46 - 258 G N 106.59 - 258 G H 7.82 - 258 G CA 47.14 - 258 G HA3 3.56 - 258 G HA2 4.10 - 258 G C 174.69 - 259 E N 122.13 - 259 E H 7.64 - 259 E CA 58.39 - 259 E HA 3.91 - 259 E CB 29.11 - 259 E C 179.35 - 260 I N 120.73 - 260 I H 8.10 - 260 I CA 65.17 - 260 I HA 3.23 - 260 I C 176.19 - 261 Y N 116.89 - 261 Y H 7.32 - 261 Y CA 56.19 - 261 Y HA 3.62 - 261 Y CB 41.81 - 261 Y C 178.66 - 262 K N 116.63 - 262 K H 8.01 - 262 K CA 60.43 - 262 K HA 3.54 - 262 K CB 32.05 - 262 K C 177.73 - 263 R N 117.92 - 263 R H 7.55 - 263 R CA 59.89 - 263 R HA 4.00 - 263 R CB 28.86 - 263 R C 179.17 - 264 W N 121.85 - 264 W H 8.02 - 264 W CA 58.08 - 264 W HA 4.66 - 264 W C 178.59 - 265 I N 119.54 - 265 I H 8.47 - 265 I CA 65.35 - 265 I HA 3.42 - 265 I CB 37.95 - 265 I C 178.08 - 266 I N 121.37 - 266 I H 8.80 - 266 I CA 66.11 - 266 I HA 3.44 - 266 I CB 37.52 - 266 I C 178.26 - 267 L N 122.32 - 267 L H 8.25 - 267 L CA 58.69 - 267 L HA 4.21 - 267 L CB 41.22 - 267 L C 180.58 - 268 G N 107.53 - 268 G H 8.12 - 268 G CA 47.47 - 268 G HA3 3.76 - 268 G HA2 3.94 - 268 G C 175.48 - 269 L N 122.88 - 269 L H 9.40 - 269 L CA 57.92 - 269 L HA 3.96 - 269 L CB 41.31 - 269 L C 178.72 - 270 N N 117.68 - 270 N H 8.71 - 270 N CA 56.75 - 270 N HA 4.26 - 270 N CB 38.93 - 270 N C 177.70 - 271 K N 119.24 - 271 K H 7.58 - 271 K CA 59.73 - 271 K HA 4.02 - 271 K CB 32.49 - 271 K C 178.78 - 272 I N 119.75 - 272 I H 7.93 - 272 I CA 65.02 - 272 I HA 3.67 - 272 I CB 38.33 - 272 I C 178.20 - 273 V N 118.41 - 273 V H 8.50 - 273 V CA 65.43 - 273 V HA 3.93 - 273 V CB 31.69 - 273 V C 178.58 - 274 R N 117.99 - 274 R H 7.61 - 274 R CA 58.35 - 274 R HA 4.14 - 274 R C 177.93 - 275 M N 117.69 - 275 M H 7.81 - 275 M CA 57.09 - 275 M HA 4.20 - 275 M CB 32.82 - 275 M C 176.89 - 276 Y N 117.53 - 276 Y H 8.06 - 276 Y CA 58.37 - 276 Y HA 4.60 - 276 Y CB 38.67 - 276 Y C 175.68 - 277 S N 117.68 - 277 S H 7.91 - 277 S CA 56.64 - 277 S HA 4.80 - 277 S CB 63.44 - 278 P CA 63.91 - 278 P HA 4.13 - 278 P CB 31.87 - 278 P C 177.62 - 279 T N 111.54 - 279 T H 8.05 - 279 T CA 62.33 - 279 T HA 4.27 - 279 T CB 69.19 - 279 T C 175.05 - 280 S N 117.88 - 280 S H 8.09 - 280 S CA 58.77 - 280 S HA 4.42 - 280 S CB 63.50 - 280 S C 174.94 - 281 I N 121.63 - 281 I H 7.99 - 281 I CA 61.53 - 281 I HA 4.08 - 281 I CB 38.24 - 281 I C 176.21 - 282 L N 123.73 - 282 L H 7.98 - 282 L CA 55.20 - 282 L HA 4.19 - 282 L CB 40.81 - 282 L C 177.10 - 283 H N 117.83 - 283 H H 8.23 - 283 H CA 55.02 - 283 H HA 4.63 - 283 H CB 28.84 - 10 G HA2 3.95 - 10 G H 8.76 - -S2 -1 0.0723993772522 G -2 0.11766439946 A -3 0.192970058489 R -4 0.359233227645 A -5 0.540055152814 S -6 0.785687576813 V -7 0.846201524652 L -8 0.82321020383 S -9 0.816675386972 G -10 0.814242769364 G -11 0.851266098277 E -12 0.865372557531 L -13 0.888099390676 D -14 0.884642752617 K -15 0.877820517225 W -16 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0.408971388292 A -120 0.490294384304 D -121 0.356721295667 T -122 0.233135854073 G -123 0.147281878863 N -124 0.134821411094 N -125 0.146045290828 S -126 0.165659236748 Q -127 0.197686487001 V -128 0.226810987684 S -129 0.271891365637 Q -130 0.323607139122 N -131 0.384935153314 Y -132 0.378723149417 P -133 0.323367281691 I -134 0.255431212521 V -135 0.192702430656 Q -136 0.161842017387 N -137 0.145366213476 L -138 0.162591470522 Q -139 0.160258082027 G -140 0.204349472364 Q -141 0.239055274173 M -142 0.349022368106 V -143 0.414862056943 H -144 0.515638274391 Q -145 0.552919827818 A -146 0.61363068714 I -147 0.685409820462 S -148 0.785610459494 P -149 0.854694380361 R -150 0.883360318891 T -151 0.872645706142 L -152 0.8452460392 N -153 0.835422398206 A -154 0.841267906894 W -155 0.872944309904 V -156 0.890495377809 K -157 0.903602563191 V -158 0.903059634733 V -159 0.878448264097 E -160 0.853385484031 E -161 0.822543031452 K -162 0.816676875144 A -163 0.805362209795 F -164 0.810577754699 S -165 0.815391928676 P -166 0.847768325437 E -167 0.874304310092 V -168 0.89998015645 I -169 0.900468536295 P -170 0.901884763137 M -171 0.901620869277 F -172 0.884656092496 S -173 0.860375831862 A -174 0.837694901403 L -175 0.824466894735 S -176 0.795798096062 E -177 0.730806527844 G -178 0.69977468829 A -179 0.718084977431 T -180 0.796964782587 P -181 0.867878209411 Q -182 0.896419870692 D -183 0.896897054409 L -184 0.898853052356 N -185 0.902721300318 T -186 0.896646047787 M -187 0.853832789767 L -188 0.794280664927 N -189 0.717921079291 T -190 0.642988230677 V -191 0.544973109325 G -192 0.573012710251 G -193 0.648794674351 H -194 0.832463955433 Q -195 0.860252653365 A -196 0.852556473159 A -197 0.845331185784 M -198 0.85687528526 Q -199 0.873971705963 M -200 0.880528579038 L -201 0.887986944918 K -202 0.89589264263 E -203 0.905761599438 T -204 0.906738264551 I -205 0.90595186651 N -206 0.897225158178 E -207 0.889761310455 E -208 0.876264739698 A -209 0.877884033005 A -210 0.88510048593 E -211 0.89649449898 W -212 0.881522265605 D -213 0.824887793745 R -214 0.735362658264 L -215 0.614403201907 H -216 0.48770454237 P -217 0.379502511851 V -218 0.360636631705 H -219 0.396003383067 A -220 0.484319608381 G -221 0.512973173067 P -222 0.50566938857 I -223 0.496940696398 A -224 0.533218947451 P -225 0.590834244493 G -226 0.645271048835 Q -227 0.619125476545 M -228 0.61954331114 R -229 0.647906191298 E -230 0.748329901869 P -231 0.837640136029 R -232 0.88494912529 G -233 0.909115734836 S -234 0.930632201681 D -235 0.941775103742 I -236 0.933511461865 A -237 0.892502536923 G -238 0.877252817598 T -239 0.872676328285 T -240 0.891074774893 S -241 0.886663334169 T -242 0.889999998323 L -243 0.897700510996 Q -244 0.905104852861 E -245 0.89493992417 Q -246 0.884563230837 I -247 0.877357173172 G -248 0.874824553522 W -249 0.868601001733 M -250 0.852670990112 T -251 0.843593327432 H -252 0.81084516929 N -253 0.769366572857 P -254 0.715904535029 P -255 0.72636450055 I -256 0.763311547403 P -257 0.834105608944 V -258 0.857644777942 G -259 0.885272171264 E -260 0.900700041734 I -261 0.918021095791 Y -262 0.907831533419 K -263 0.894829568851 R -264 0.884438406781 W -265 0.893115152387 I -266 0.893513447648 I -267 0.878720192691 L -268 0.859756381786 G -269 0.859905825928 L -270 0.874395819406 N -271 0.885736743224 K -272 0.884435594366 I -273 0.868332576647 V -274 0.824012411522 R -275 0.733486186058 M -276 0.619079867889 Y -277 0.541567799982 S -278 0.477700200681 P -279 0.39096404156 T -280 0.33192263133 S -281 0.299180696369 I -282 0.324474103936 L -283 0.334179660409 H - -pH -5.00 diff --git a/train_model/shifts/gyraseB.tab b/train_model/shifts/gyraseB.tab deleted file mode 100644 index ec527d7..0000000 --- a/train_model/shifts/gyraseB.tab +++ /dev/null @@ -1,1275 +0,0 @@ - -DATA SEQUENCE MSNSYDSSSI KVLKGLDAVR KRPGMYIGDT DDGTGLHHMV FEVVDNAIDE -DATA SEQUENCE ALAGHCKEII VTIHADNSVS VQDDGRGIPT GIHPEEGVSA AEVIMTVLHA -DATA SEQUENCE GGKFDDNSYK VSGGLHGVGV SVVNALSQKL ELVIQREGKI HRQIYEHGVP -DATA SEQUENCE QAPLAVTGET EKTGTMVRFW PSLETFTNVT EFEYEILAKR LRELSFLNSG -DATA SEQUENCE VSIRLRDKRD GKEDHFHYE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %-4s %8.2f - - 9 S C 174.86 - 10 I N 121.90 - 10 I H 7.93 - 10 I CA 61.60 - 10 I HA 4.10 - 10 I CB 38.20 - 10 I C 176.36 - 11 K N 124.10 - 11 K H 8.19 - 11 K CA 56.60 - 11 K HA 4.27 - 11 K CB 32.70 - 11 K C 176.86 - 12 V N 121.10 - 12 V H 8.02 - 12 V CA 62.60 - 12 V HA 4.06 - 12 V CB 32.51 - 12 V C 176.26 - 13 L N 125.40 - 13 L H 8.28 - 13 L CA 55.20 - 13 L HA 4.39 - 13 L CB 41.70 - 13 L C 177.36 - 14 K N 121.30 - 14 K H 8.44 - 14 K CA 56.40 - 14 K HA 4.38 - 14 K CB 33.33 - 14 K C 177.56 - 18 A N 120.20 - 18 A H 7.68 - 18 A CA 54.90 - 18 A HA 3.95 - 18 A CB 18.11 - 18 A C 179.96 - 19 V N 116.60 - 19 V H 6.95 - 19 V CA 63.90 - 19 V HA 3.30 - 19 V C 176.76 - 20 R N 113.50 - 20 R H 7.22 - 20 R CA 59.01 - 20 R C 178.66 - 21 K N 115.80 - 21 K H 7.58 - 21 K CA 57.51 - 21 K HA 4.16 - 21 K CB 32.80 - 21 K C 177.56 - 22 R N 117.10 - 22 R H 7.20 - 22 R CA 53.51 - 22 R HA 4.81 - 22 R CB 30.80 - 22 R C 172.76 - 23 P CA 65.90 - 23 P C 180.06 - 24 G N 106.10 - 24 G H 8.80 - 24 G CA 46.10 - 24 G HA2 3.70 - 24 G HA3 4.35 - 24 G C 176.76 - 25 M N 117.70 - 25 M H 7.45 - 25 M CA 56.80 - 25 M HA 4.13 - 25 M CB 32.30 - 25 M C 175.56 - 26 Y N 115.10 - 26 Y H 7.66 - 26 Y CA 60.01 - 26 Y HA 4.41 - 26 Y C 175.66 - 27 I N 114.70 - 27 I H 8.13 - 27 I CA 57.01 - 27 I C 174.56 - 28 G N 109.60 - 28 G H 7.24 - 28 G CA 43.01 - 28 G HA2 3.58 - 28 G HA3 4.35 - 28 G C 172.56 - 29 D N 116.90 - 29 D H 8.26 - 29 D CA 56.51 - 29 D HA 4.39 - 29 D CB 42.10 - 29 D C 179.76 - 30 T N 116.20 - 30 T H 8.44 - 30 T CA 63.40 - 30 T HA 4.38 - 30 T CB 68.61 - 30 T C 173.66 - 31 D N 122.40 - 31 D H 9.20 - 31 D CA 53.90 - 31 D HA 5.78 - 31 D CB 44.90 - 31 D C 176.56 - 32 D N 116.80 - 32 D H 7.94 - 32 D CA 52.90 - 32 D HA 4.83 - 32 D CB 41.20 - 32 D C 178.36 - 33 G N 109.40 - 33 G H 8.24 - 33 G CA 46.10 - 33 G HA2 3.54 - 33 G C 176.56 - 34 T N 120.80 - 34 T H 9.21 - 34 T CA 67.00 - 34 T HA 4.07 - 34 T C 177.36 - 35 G N 112.30 - 35 G H 8.62 - 35 G CA 47.51 - 35 G HA2 4.10 - 35 G HA3 3.31 - 35 G C 174.56 - 36 L N 121.70 - 36 L H 8.96 - 36 L CA 58.01 - 36 L HA 3.01 - 36 L CB 41.10 - 36 L C 178.26 - 37 H N 111.80 - 37 H H 7.45 - 37 H CA 63.10 - 37 H HA 4.01 - 37 H CB 27.73 - 37 H C 177.36 - 38 H N 120.20 - 38 H H 8.53 - 38 H CA 58.70 - 38 H HA 4.33 - 38 H CB 29.20 - 38 H C 177.26 - 39 M N 116.00 - 39 M H 7.71 - 39 M CA 59.40 - 39 M HA 3.69 - 39 M CB 34.51 - 39 M C 177.26 - 40 V N 112.90 - 40 V H 6.83 - 40 V CA 65.90 - 40 V HA 3.41 - 40 V CB 31.00 - 40 V C 178.46 - 41 F N 118.30 - 41 F H 7.27 - 41 F CA 58.80 - 41 F HA 4.30 - 41 F CB 36.60 - 41 F C 178.16 - 42 E N 119.00 - 42 E H 8.36 - 42 E CA 59.10 - 42 E HA 4.08 - 42 E CB 29.30 - 42 E C 178.96 - 43 V N 118.10 - 43 V H 7.13 - 43 V CA 66.40 - 43 V HA 3.56 - 43 V CB 31.50 - 43 V C 179.66 - 44 V N 121.30 - 44 V H 8.68 - 44 V CA 67.00 - 44 V HA 3.52 - 44 V CB 31.31 - 44 V C 177.46 - 45 D N 120.30 - 45 D H 8.58 - 45 D CA 57.80 - 45 D HA 4.41 - 45 D CB 40.30 - 45 D C 178.46 - 46 N N 116.80 - 46 N H 7.20 - 46 N CA 56.80 - 46 N HA 4.51 - 46 N CB 38.80 - 46 N C 177.06 - 47 A N 123.20 - 47 A H 7.34 - 47 A CA 55.01 - 47 A HA 4.31 - 47 A CB 18.40 - 47 A C 179.96 - 48 I N 120.10 - 48 I H 8.69 - 48 I CA 62.70 - 48 I HA 3.69 - 48 I CB 34.90 - 48 I C 178.56 - 49 D N 120.70 - 49 D H 7.97 - 49 D CA 58.20 - 49 D HA 4.48 - 49 D CB 40.30 - 49 D C 179.56 - 50 E N 119.70 - 50 E H 7.31 - 50 E CA 58.10 - 50 E HA 3.97 - 50 E CB 29.61 - 50 E C 179.16 - 51 A N 125.10 - 51 A H 8.17 - 51 A CA 55.01 - 51 A HA 4.55 - 51 A CB 18.00 - 51 A C 182.06 - 52 L N 123.10 - 52 L H 9.12 - 52 L CA 57.51 - 52 L HA 4.11 - 52 L CB 41.01 - 52 L C 179.26 - 53 A N 118.10 - 53 A H 7.45 - 53 A CA 52.40 - 53 A HA 4.31 - 53 A CB 18.90 - 53 A C 177.36 - 54 G N 104.10 - 54 G H 7.73 - 54 G CA 44.80 - 54 G HA2 3.73 - 54 G HA3 3.99 - 54 G C 174.86 - 55 H N 115.90 - 55 H H 7.55 - 55 H CA 56.90 - 55 H HA 4.74 - 55 H CB 32.90 - 55 H C 174.36 - 56 C N 118.00 - 56 C H 7.11 - 56 C CA 56.10 - 56 C HA 4.61 - 56 C CB 28.80 - 56 C C 172.76 - 57 K N 128.60 - 57 K H 10.31 - 57 K CA 56.51 - 57 K C 176.26 - 58 E N 125.10 - 58 E H 9.19 - 58 E CA 55.70 - 58 E HA 5.46 - 58 E CB 32.90 - 58 E C 174.16 - 59 I N 126.90 - 59 I H 8.85 - 59 I CA 59.60 - 59 I HA 4.90 - 59 I CB 41.51 - 59 I C 174.86 - 60 I N 125.20 - 60 I H 9.37 - 60 I CA 60.20 - 60 I HA 4.77 - 60 I CB 40.20 - 60 I C 176.26 - 61 V N 134.00 - 61 V H 9.70 - 61 V CA 61.01 - 61 V HA 5.01 - 61 V CB 32.01 - 61 V C 173.86 - 62 T N 122.90 - 62 T H 9.24 - 62 T CA 60.80 - 62 T HA 5.17 - 62 T CB 70.20 - 62 T C 172.96 - 63 I N 125.80 - 63 I H 9.09 - 63 I CA 61.10 - 63 I HA 4.16 - 63 I CB 38.60 - 63 I C 175.06 - 64 H N 125.90 - 64 H H 8.66 - 64 H CA 56.90 - 64 H HA 4.21 - 64 H CB 31.11 - 64 H C 175.76 - 65 A N 120.90 - 65 A H 9.24 - 65 A CA 53.70 - 65 A HA 4.17 - 65 A CB 17.80 - 65 A C 176.56 - 66 D N 117.50 - 66 D H 7.98 - 66 D CA 52.60 - 66 D HA 4.68 - 66 D CB 39.70 - 66 D C 176.16 - 67 N N 113.40 - 67 N H 8.23 - 67 N CA 55.80 - 67 N HA 4.36 - 67 N CB 38.10 - 67 N C 173.06 - 68 S N 107.40 - 68 S H 7.04 - 68 S CA 56.20 - 68 S HA 4.60 - 68 S CB 65.00 - 68 S C 173.36 - 69 V N 117.20 - 69 V H 7.01 - 69 V CA 59.01 - 69 V HA 4.97 - 69 V CB 35.01 - 69 V C 174.46 - 70 S N 117.50 - 70 S H 9.29 - 70 S CA 55.51 - 70 S HA 6.00 - 70 S CB 67.81 - 70 S C 173.76 - 71 V N 121.30 - 71 V H 9.21 - 71 V CA 61.40 - 71 V HA 4.82 - 71 V CB 34.10 - 71 V C 174.56 - 72 Q N 128.00 - 72 Q H 9.24 - 72 Q CA 53.40 - 72 Q HA 5.55 - 72 Q CB 33.01 - 72 Q C 173.56 - 73 D N 124.60 - 73 D H 9.21 - 73 D CA 52.70 - 73 D HA 5.74 - 73 D CB 46.51 - 73 D C 174.96 - 74 D N 120.70 - 74 D H 8.15 - 74 D CA 52.51 - 74 D HA 5.48 - 74 D CB 39.70 - 74 D C 177.56 - 75 G N 106.10 - 75 G H 9.48 - 75 G CA 44.30 - 75 G HA2 3.66 - 75 G HA3 4.56 - 75 G C 173.66 - 76 R N 115.80 - 76 R H 8.74 - 76 R CA 58.10 - 76 R HA 3.87 - 76 R CB 31.40 - 76 R C 178.36 - 77 G N 105.10 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0.902962824817 Q -144 0.901203072087 I -145 0.885057064937 Y -146 0.856903117207 E -147 0.833360111543 H -148 0.808510516356 G -149 0.801074103032 V -150 0.784476115767 P -151 0.759167215775 Q -152 0.754114000588 A -153 0.774499816451 P -154 0.820741365895 L -155 0.834068520824 A -156 0.80917008452 V -157 0.786305003085 T -158 0.794045262853 G -159 0.81275466376 E -160 0.820444898343 T -161 0.807765923183 E -162 0.806689448066 K -163 0.822103604302 T -164 0.842544746076 G -165 0.869923488651 T -166 0.893378747674 M -167 0.915598329888 V -168 0.923659178334 R -169 0.910709718876 F -170 0.875580000342 W -171 0.844184579982 P -172 0.82496492364 S -173 0.828007090679 L -174 0.831331663954 E -175 0.840152421141 T -176 0.852213466888 F -177 0.860362232542 T -178 0.860401574603 N -179 0.821038021558 V -180 0.798708819385 T -181 0.799142389988 E -182 0.845654141246 F -183 0.893123873894 E -184 0.921032746646 Y -185 0.921417326441 E -186 0.912424672769 I -187 0.901644177226 L -188 0.896259709103 A -189 0.88935635513 K -190 0.890503837153 R -191 0.899545274067 L -192 0.914294207974 R -193 0.911174633235 E -194 0.891188471349 L -195 0.852260099394 S -196 0.823349967787 F -197 0.788210718356 L -198 0.759673278413 N -199 0.705229092503 S -200 0.690206660342 G -201 0.722701705721 V -202 0.805995907751 S -203 0.885055160451 I -204 0.912925806586 R -205 0.91975089401 L -206 0.899432762324 R -207 0.872775447067 D -208 0.848169437859 K -209 0.833137648102 R -210 0.81042251713 D -211 0.795488369525 G -212 0.797834580056 K -213 0.820229557868 E -214 0.840866291124 D -215 0.840007313954 H -216 0.837735132898 F - -pH -5.00 diff --git a/train_model/shifts/hav.tab b/train_model/shifts/hav.tab deleted file mode 100644 index 927ee21..0000000 --- a/train_model/shifts/hav.tab +++ /dev/null @@ -1,1296 +0,0 @@ -DATA SEQUENCE STLEIAGLVR KNLVQFGVGE KNGSVRWVMN ALGVKDDWLL VPSHAYKFEK -DATA SEQUENCE DYEMMEFYFN RGGTYYSISA GNVVIQSLDV GFQDVVLMKV PTIPKFRDIT -DATA SEQUENCE QHFIKKGDVP RALNRLATLV TTVNGTPMLI SEGPLKMEEK ATYVHKKNDG -DATA SEQUENCE TTVDLTVDQA WRGKGEGLPG MCGGALVSSN QSIQNAILGI HVAGGNSILV -DATA SEQUENCE AKLVTQEMFQ NIDKKIE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %-4s %8.2f - - 1 S CA 57.32 - 1 S CB 64.55 - 2 T HA 4.44 - 2 T H 9.03 - 2 T C 176.29 - 2 T CA 66.93 - 2 T CB 68.83 - 2 T N 120.35 - 3 L HA 3.98 - 3 L H 8.22 - 3 L C 175.52 - 3 L CA 57.77 - 3 L CB 41.25 - 3 L N 120.22 - 4 E HA 3.98 - 4 E H 7.75 - 4 E C 179.92 - 4 E CA 59.10 - 4 E CB 29.61 - 4 E N 121.50 - 5 I HA 4.12 - 5 I H 7.45 - 5 I C 179.48 - 5 I CA 61.45 - 5 I CB 35.07 - 5 I N 120.47 - 6 A HA 3.88 - 6 A H 9.15 - 6 A C 178.51 - 6 A CA 55.52 - 6 A CB 18.43 - 6 A N 122.91 - 7 G HA2 3.88 - 7 G H 7.86 - 7 G HA3 3.93 - 7 G C 179.52 - 7 G CA 47.12 - 7 G N 104.78 - 8 L HA 4.02 - 8 L H 7.31 - 8 L C 176.16 - 8 L CA 57.56 - 8 L CB 41.49 - 8 L N 122.44 - 9 V HA 3.60 - 9 V H 8.24 - 9 V C 180.07 - 9 V CA 66.59 - 9 V CB 31.75 - 9 V N 118.99 - 10 R HA 3.88 - 10 R H 8.61 - 10 R C 178.10 - 10 R CA 59.94 - 10 R CB 29.37 - 10 R N 117.67 - 11 K HA 4.26 - 11 K H 7.29 - 11 K C 179.18 - 11 K CA 58.18 - 11 K CB 32.22 - 11 K N 116.37 - 12 N HA 5.05 - 12 N H 7.61 - 12 N C 176.57 - 12 N CA 52.40 - 12 N CB 39.11 - 12 N N 119.38 - 13 L HA 4.96 - 13 L H 7.53 - 13 L C 174.03 - 13 L CA 55.84 - 13 L CB 43.39 - 13 L N 125.95 - 14 V HA 5.15 - 14 V H 9.17 - 14 V C 177.24 - 14 V CA 58.78 - 14 V CB 35.31 - 14 V N 118.00 - 15 Q HA 4.87 - 15 Q H 7.81 - 15 Q C 175.43 - 15 Q CA 56.85 - 15 Q CB 31.72 - 15 Q N 119.00 - 16 F HA 5.24 - 16 F H 8.84 - 16 F C 172.32 - 16 F CA 54.49 - 16 F CB 39.83 - 16 F N 123.26 - 17 G HA2 3.93 - 17 G H 8.67 - 17 G HA3 4.63 - 17 G C 175.67 - 17 G CA 44.19 - 17 G N 110.74 - 18 V HA 5.24 - 18 V H 8.08 - 18 V C 169.17 - 18 V CA 59.00 - 18 V CB 35.79 - 18 V N 113.49 - 24 S HA 4.40 - 24 S H 8.03 - 24 S C 173.90 - 24 S CA 57.90 - 24 S CB 64.79 - 24 S N 116.76 - 25 V HA 3.41 - 25 V H 7.97 - 25 V C 173.10 - 25 V CA 61.56 - 25 V CB 32.84 - 25 V N 122.81 - 26 R HA 4.35 - 26 R H 8.20 - 26 R C 174.48 - 26 R CA 54.17 - 26 R CB 30.96 - 26 R N 128.29 - 27 W HA 4.59 - 27 W H 8.58 - 27 W C 174.47 - 27 W CA 57.46 - 27 W CB 28.66 - 27 W N 128.89 - 28 V HA 4.54 - 28 V H 9.08 - 28 V C 173.81 - 28 V CA 63.98 - 28 V CB 35.31 - 28 V N 121.44 - 29 M HA 4.26 - 29 M H 8.09 - 29 M C 175.82 - 29 M CA 56.49 - 29 M CB 30.08 - 29 M N 114.29 - 30 N HA 4.77 - 30 N H 8.51 - 30 N C 173.36 - 30 N CA 53.04 - 30 N CB 42.92 - 30 N N 120.15 - 31 A HA 4.91 - 31 A H 9.14 - 31 A C 171.80 - 31 A CA 51.21 - 31 A CB 23.90 - 31 A N 118.00 - 32 L HA 5.24 - 32 L H 9.63 - 32 L C 176.79 - 32 L CA 56.87 - 32 L CB 45.77 - 32 L N 120.79 - 33 G HA2 3.13 - 33 G H 7.89 - 33 G HA3 3.32 - 33 G C 176.57 - 33 G CA 45.14 - 33 G N 112.44 - 34 V HA 4.14 - 34 V H 8.29 - 34 V C 176.34 - 34 V CA 61.16 - 34 V CB 32.93 - 34 V N 124.78 - 35 K HA 5.14 - 35 K H 6.76 - 35 K C 174.11 - 35 K CA 57.29 - 35 K CB 33.41 - 35 K N 114.46 - 36 D HA 4.26 - 36 D H 9.12 - 36 D C 173.97 - 36 D CA 57.00 - 36 D CB 39.59 - 36 D N 124.21 - 37 D HA 4.73 - 37 D H 8.85 - 37 D C 178.48 - 37 D CA 51.61 - 37 D CB 38.40 - 37 D N 122.44 - 38 W CA 54.51 - 38 W CB 33.65 - 39 L HA 5.17 - 39 L H 8.87 - 39 L C 173.21 - 39 L CA 54.16 - 39 L CB 46.48 - 39 L N 131.67 - 40 L HA 5.48 - 40 L H 9.09 - 40 L C 172.47 - 40 L CA 53.39 - 40 L CB 44.58 - 40 L N 120.15 - 41 V HA 4.68 - 41 V H 9.23 - 41 V C 174.41 - 41 V CA 61.27 - 41 V CB 34.36 - 41 V N 127.44 - 42 P CA 62.30 - 42 P CB 30.08 - 43 S HA 4.16 - 43 S H 8.58 - 43 S C 174.63 - 43 S CA 60.98 - 43 S CB 63.84 - 43 S N 126.31 - 44 H HA 4.21 - 44 H H 9.26 - 44 H C 176.85 - 44 H CA 58.16 - 44 H CB 26.83 - 44 H N 120.73 - 45 A HA 4.02 - 45 A H 7.61 - 45 A C 177.39 - 45 A CA 54.65 - 45 A CB 20.08 - 45 A N 122.86 - 46 Y HA 5.01 - 46 Y H 6.76 - 46 Y C 176.33 - 46 Y CA 57.06 - 46 Y CB 42.17 - 46 Y N 108.95 - 47 K HA 3.69 - 47 K H 7.06 - 47 K C 176.27 - 47 K CA 57.70 - 47 K CB 31.98 - 47 K N 120.97 - 48 F HA 4.63 - 48 F H 8.61 - 48 F C 175.71 - 48 F CA 57.40 - 48 F CB 38.16 - 48 F N 116.50 - 49 E HA 4.54 - 49 E H 7.46 - 49 E C 175.66 - 49 E CA 54.57 - 49 E CB 29.68 - 49 E N 119.98 - 50 K HA 4.73 - 50 K H 8.79 - 50 K C 174.85 - 50 K CA 57.46 - 50 K CB 32.46 - 50 K N 125.53 - 51 D HA 4.58 - 51 D H 8.95 - 51 D C 177.09 - 51 D CA 55.11 - 51 D CB 39.59 - 51 D N 120.39 - 52 Y HA 4.35 - 52 Y H 7.53 - 52 Y C 177.84 - 52 Y CA 60.47 - 52 Y CB 38.16 - 52 Y N 118.44 - 55 M C 173.52 - 55 M H 7.23 - 55 M CA 53.19 - 55 M CB 34.36 - 55 M N 115.51 - 56 E CA 56.24 - 57 F HA 5.95 - 57 F H 9.33 - 57 F C 173.90 - 57 F CA 55.52 - 57 F CB 43.16 - 57 F N 116.63 - 58 Y HA 5.34 - 58 Y H 8.56 - 58 Y C 173.73 - 58 Y CA 56.80 - 58 Y N 123.85 - 59 F HA 5.24 - 59 F H 9.24 - 59 F C 175.15 - 59 F CA 55.58 - 59 F CB 42.92 - 59 F N 124.62 - 60 N HA 5.43 - 60 N H 9.03 - 60 N C 175.68 - 60 N CA 51.88 - 60 N CB 39.35 - 60 N N 121.74 - 61 R HA 5.05 - 61 R H 9.02 - 61 R C 175.55 - 61 R CA 54.42 - 61 R CB 32.22 - 61 R N 128.05 - 62 G HA2 3.74 - 62 G H 9.14 - 62 G HA3 4.02 - 62 G C 176.41 - 62 G CA 47.22 - 62 G N 117.09 - 63 G HA2 3.65 - 63 G H 8.38 - 63 G HA3 4.35 - 63 G C 174.95 - 63 G CA 45.02 - 63 G N 108.54 - 64 T HA 4.21 - 64 T H 7.41 - 64 T C 173.87 - 64 T CA 61.83 - 64 T CB 70.73 - 64 T N 118.27 - 65 Y HA 5.15 - 65 Y H 8.37 - 65 Y C 176.35 - 65 Y CA 54.41 - 65 Y CB 38.40 - 65 Y N 124.82 - 66 Y HA 4.77 - 66 Y H 9.44 - 66 Y C 175.35 - 66 Y CA 57.60 - 66 Y CB 41.40 - 66 Y N 123.52 - 67 S HA 5.71 - 67 S H 8.79 - 67 S C 174.33 - 67 S CA 56.32 - 67 S CB 67.61 - 67 S N 116.75 - 68 I HA 4.44 - 68 I H 8.86 - 68 I C 173.59 - 68 I CA 59.95 - 68 I CB 41.97 - 68 I N 121.48 - 69 S HA 4.30 - 69 S H 8.33 - 69 S C 172.13 - 69 S CA 58.74 - 69 S CB 63.84 - 69 S N 121.79 - 70 A HA 3.37 - 70 A H 8.26 - 70 A C 176.23 - 70 A CA 55.03 - 70 A CB 19.15 - 70 A N 129.42 - 71 G HA2 3.74 - 71 G H 7.94 - 71 G HA3 4.02 - 71 G C 179.00 - 71 G CA 45.78 - 71 G N 102.23 - 72 N HA 5.05 - 72 N H 7.87 - 72 N C 174.26 - 72 N CA 52.70 - 72 N CB 40.07 - 72 N N 117.30 - 73 V HA 4.59 - 73 V H 6.97 - 73 V C 175.03 - 73 V CA 60.79 - 73 V CB 33.17 - 73 V N 114.78 - 74 V HA 4.16 - 74 V H 7.90 - 74 V C 175.15 - 74 V CA 62.57 - 74 V CB 33.17 - 74 V N 125.33 - 75 I HA 5.34 - 75 I H 8.47 - 75 I C 174.33 - 75 I CA 59.23 - 75 I CB 40.30 - 75 I N 127.13 - 76 Q HA 4.96 - 76 Q H 9.86 - 76 Q C 176.51 - 76 Q CA 53.85 - 76 Q CB 32.46 - 76 Q N 128.47 - 77 S HA 4.82 - 77 S H 8.64 - 77 S C 174.33 - 77 S CA 58.20 - 77 S CB 65.03 - 77 S N 120.16 - 78 L HA 4.02 - 78 L H 9.56 - 78 L C 175.15 - 78 L CA 56.36 - 78 L CB 42.68 - 78 L N 122.73 - 79 D HA 4.54 - 79 D H 7.60 - 79 D C 176.05 - 79 D CA 51.95 - 79 D CB 43.16 - 79 D N 113.57 - 80 V HA 4.07 - 80 V H 8.92 - 80 V C 174.78 - 80 V CA 62.93 - 80 V CB 32.46 - 80 V N 119.23 - 81 G HA2 3.84 - 81 G H 8.37 - 81 G HA3 4.21 - 81 G C 176.87 - 81 G CA 44.29 - 81 G N 112.34 - 83 Q HA 4.73 - 83 Q H 7.86 - 83 Q C 174.97 - 83 Q CA 53.39 - 83 Q CB 28.66 - 83 Q N 123.13 - 84 D C 178.28 - 84 D H 8.86 - 84 D CA 55.12 - 84 D CB 42.44 - 84 D N 120.32 - 85 V HA 4.73 - 85 V H 8.42 - 85 V C 176.79 - 85 V CA 58.68 - 85 V CB 36.02 - 85 V N 119.64 - 86 V HA 4.62 - 86 V H 8.79 - 86 V C 176.80 - 86 V CA 62.23 - 86 V CB 38.64 - 86 V N 120.55 - 87 L HA 5.80 - 87 L H 8.33 - 87 L C 172.09 - 87 L CA 56.44 - 87 L CB 43.87 - 87 L N 122.26 - 88 M HA 5.01 - 88 M H 8.39 - 88 M C 171.87 - 88 M CA 56.29 - 88 M CB 33.17 - 88 M N 129.75 - 89 K HA 4.44 - 89 K H 8.69 - 89 K C 174.16 - 89 K CA 54.46 - 89 K CB 31.51 - 89 K N 121.10 - 90 V HA 4.30 - 90 V H 8.54 - 90 V C 175.82 - 90 V CA 59.03 - 90 V CB 29.84 - 90 V N 127.48 - 91 P CA 64.47 - 91 P CB 32.45 - 92 T HA 4.16 - 92 T H 6.88 - 92 T C 177.54 - 92 T CA 61.23 - 92 T CB 69.54 - 92 T N 105.31 - 93 I HA 4.21 - 93 I H 7.45 - 93 I C 174.37 - 93 I CA 58.17 - 93 I CB 41.25 - 93 I N 124.56 - 94 P CA 62.84 - 94 P CB 31.27 - 95 K HA 4.77 - 95 K H 7.77 - 95 K C 176.67 - 95 K CA 57.20 - 95 K CB 33.88 - 95 K N 120.92 - 96 F HA 4.54 - 96 F H 9.58 - 96 F C 178.21 - 96 F CA 57.76 - 96 F CB 40.54 - 96 F N 122.47 - 97 R C 176.27 - 97 R H 8.76 - 97 R CA 56.39 - 97 R CB 30.56 - 97 R N 124.25 - 98 D HA 4.77 - 98 D H 8.56 - 98 D C 175.74 - 98 D CA 53.65 - 98 D CB 40.54 - 98 D N 123.91 - 99 I HA 4.87 - 99 I H 8.93 - 99 I C 173.06 - 99 I CA 61.31 - 99 I CB 39.59 - 99 I N 122.56 - 100 T HA 3.32 - 100 T H 9.00 - 100 T C 178.13 - 100 T CA 65.65 - 100 T CB 69.78 - 100 T N 117.81 - 101 Q HA 4.21 - 101 Q H 8.44 - 101 Q C 176.94 - 101 Q CA 56.67 - 101 Q CB 27.47 - 101 Q N 116.96 - 102 H HA 4.26 - 102 H H 8.19 - 102 H C 176.49 - 102 H CA 55.78 - 102 H CB 28.66 - 102 H N 114.50 - 103 F HA 4.21 - 103 F H 7.72 - 103 F C 176.72 - 103 F CA 54.37 - 103 F CB 39.83 - 103 F N 120.64 - 104 I HA 4.40 - 104 I H 9.00 - 104 I C 176.20 - 104 I CA 58.98 - 104 I CB 43.16 - 104 I N 125.44 - 105 K HA 4.21 - 105 K H 8.40 - 105 K C 175.97 - 105 K CA 56.39 - 105 K CB 32.93 - 105 K N 125.70 - 106 K HA 4.63 - 106 K H 10.30 - 106 K C 179.33 - 106 K CA 60.50 - 106 K CB 31.98 - 106 K N 126.98 - 107 G HA2 3.84 - 107 G H 9.37 - 107 G HA3 4.26 - 107 G C 179.85 - 107 G CA 45.91 - 107 G N 105.41 - 108 D HA 5.05 - 108 D H 8.04 - 108 D C 174.41 - 108 D CA 54.43 - 108 D CB 42.68 - 108 D N 117.96 - 109 V HA 3.98 - 109 V H 7.40 - 109 V C 177.02 - 109 V CA 69.09 - 109 V CB 30.79 - 109 V N 123.68 - 110 P CA 65.54 - 110 P CB 31.51 - 111 R HA 4.44 - 111 R H 8.06 - 111 R C 178.51 - 111 R CA 57.40 - 111 R CB 30.32 - 111 R N 114.25 - 112 A HA 4.40 - 112 A H 7.99 - 112 A C 176.34 - 112 A CA 51.53 - 112 A CB 21.76 - 112 A N 120.34 - 113 L HA 4.68 - 113 L H 7.04 - 113 L C 177.87 - 113 L CA 55.73 - 113 L CB 43.16 - 113 L N 118.82 - 114 N HA 4.30 - 114 N H 9.81 - 114 N C 176.73 - 114 N CA 54.96 - 114 N CB 37.93 - 114 N N 116.22 - 115 R HA 4.82 - 115 R H 7.34 - 115 R C 173.31 - 115 R CA 52.97 - 115 R CB 32.46 - 115 R N 116.22 - 116 L HA 4.63 - 116 L H 8.44 - 116 L C 176.05 - 116 L CA 55.53 - 116 L CB 41.25 - 116 L N 120.99 - 117 A HA 4.82 - 117 A H 7.36 - 117 A C 177.39 - 117 A CA 51.75 - 117 A CB 24.61 - 117 A N 122.32 - 118 T HA 4.82 - 118 T H 8.72 - 118 T C 174.48 - 118 T CA 61.55 - 118 T CB 72.16 - 118 T N 116.81 - 119 L HA 4.68 - 119 L H 9.79 - 119 L C 172.39 - 119 L CA 54.22 - 119 L CB 41.25 - 119 L N 131.64 - 120 V HA 4.35 - 120 V H 9.23 - 120 V C 173.81 - 120 V CA 61.49 - 120 V CB 31.51 - 120 V N 130.27 - 121 T HA 4.87 - 121 T H 8.09 - 121 T C 174.14 - 121 T CA 58.74 - 121 T CB 70.78 - 121 T N 118.90 - 122 T HA 4.63 - 122 T H 8.64 - 122 T C 173.21 - 122 T CA 61.06 - 122 T CB 71.92 - 122 T N 116.31 - 123 V HA 5.10 - 123 V H 7.95 - 123 V C 178.36 - 123 V CA 62.17 - 123 V CB 33.65 - 123 V N 118.56 - 125 G HA2 3.32 - 125 G H 8.15 - 125 G HA3 4.26 - 125 G C 175.17 - 125 G CA 45.08 - 125 G N 103.62 - 126 T HA 4.59 - 126 T H 8.00 - 126 T C 174.41 - 126 T CA 60.66 - 126 T CB 70.26 - 126 T N 121.46 - 127 P CA 63.20 - 127 P CB 32.22 - 128 M HA 4.68 - 128 M H 8.32 - 128 M C 175.98 - 128 M CA 55.07 - 128 M CB 37.45 - 128 M N 120.48 - 129 L HA 4.76 - 129 L H 9.62 - 129 L C 176.57 - 129 L CA 55.43 - 129 L CB 44.58 - 129 L N 114.54 - 130 I HA 4.89 - 130 I H 8.83 - 130 I C 175.37 - 130 I CA 58.68 - 130 I N 124.00 - 131 S HA 4.87 - 131 S H 8.97 - 131 S C 175.72 - 131 S CA 59.34 - 131 S CB 63.84 - 131 S N 125.22 - 132 E HA 4.91 - 132 E H 8.44 - 132 E C 174.15 - 132 E CA 56.06 - 132 E CB 29.13 - 132 E N 124.19 - 133 G HA2 3.98 - 133 G H 8.32 - 133 G HA3 4.26 - 133 G C 176.34 - 133 G CA 45.23 - 133 G N 108.11 - 134 P CA 61.99 - 134 P CB 31.27 - 135 L HA 5.29 - 135 L H 7.51 - 135 L C 179.81 - 135 L CA 56.10 - 135 L CB 44.82 - 135 L N 124.24 - 136 K HA 4.82 - 136 K H 8.47 - 136 K C 173.41 - 136 K CA 54.36 - 136 K CB 36.02 - 136 K N 119.77 - 137 M HA 5.01 - 137 M H 8.57 - 137 M C 174.72 - 137 M CA 54.26 - 137 M CB 33.88 - 137 M N 121.81 - 138 E HA 4.68 - 138 E H 9.16 - 138 E C 174.85 - 138 E CA 53.95 - 138 E CB 30.79 - 138 E N 127.25 - 139 E HA 3.93 - 139 E H 8.83 - 139 E C 176.90 - 139 E CA 59.68 - 139 E CB 29.37 - 139 E N 125.35 - 140 K HA 4.30 - 140 K H 7.90 - 140 K C 173.14 - 140 K CA 55.07 - 140 K CB 35.79 - 140 K N 118.16 - 141 A HA 4.73 - 141 A H 8.78 - 141 A C 174.77 - 141 A CA 51.07 - 141 A CB 22.71 - 141 A N 125.11 - 142 T HA 5.66 - 142 T H 8.45 - 142 T C 175.18 - 142 T CA 60.45 - 142 T CB 71.44 - 142 T N 117.68 - 157 V HA 5.01 - 157 V H 8.68 - 157 V C 173.91 - 157 V CA 58.37 - 157 V CB 35.31 - 157 V N 117.86 - 158 D HA 4.49 - 158 D H 9.14 - 158 D C 177.09 - 158 D CA 53.90 - 158 D CB 43.16 - 158 D N 121.70 - 159 Q HA 3.74 - 159 Q H 8.20 - 159 Q C 175.64 - 159 Q CA 57.83 - 159 Q CB 26.99 - 159 Q N 112.78 - 160 A HA 4.96 - 160 A H 8.33 - 160 A C 172.52 - 160 A CA 49.87 - 160 A CB 22.24 - 160 A N 127.60 - 161 W HA 5.19 - 161 W H 9.23 - 161 W C 175.16 - 161 W CA 55.60 - 161 W CB 31.98 - 161 W N 124.50 - 162 R HA 5.38 - 162 R H 9.29 - 162 R C 176.05 - 162 R CA 54.88 - 162 R CB 33.88 - 162 R N 122.94 - 163 G HA2 4.59 - 163 G H 9.03 - 163 G HA3 4.63 - 163 G C 175.23 - 163 G CA 43.59 - 163 G N 114.96 - 164 K HA 4.82 - 164 K H 8.81 - 164 K C 172.31 - 164 K CA 55.57 - 164 K CB 34.84 - 164 K N 123.31 - 165 G HA2 3.93 - 165 G H 7.72 - 165 G HA3 4.17 - 165 G C 175.60 - 165 G CA 44.61 - 165 G N 111.21 - 166 E HA 4.54 - 166 E H 8.19 - 166 E C 170.69 - 166 E CA 54.76 - 166 E CB 30.08 - 166 E N 118.62 - 167 G HA2 3.98 - 167 G H 8.54 - 167 G C 175.23 - 167 G CA 44.43 - 167 G N 110.93 - 168 L HA 4.26 - 168 L H 7.67 - 168 L C 172.76 - 168 L CA 52.16 - 168 L CB 44.34 - 168 L N 121.57 - 169 P CA 65.87 - 169 P CB 32.22 - 170 G HA2 3.74 - 170 G H 8.96 - 170 G HA3 3.93 - 170 G C 179.05 - 170 G CA 46.07 - 170 G N 106.08 - 171 M HA 4.59 - 171 M H 7.95 - 171 M C 174.46 - 171 M CA 56.59 - 171 M CB 33.88 - 171 M N 114.39 - 172 C HA 4.23 - 172 C H 8.06 - 172 C C 176.22 - 172 C CA 61.93 - 172 C CB 29.37 - 172 C N 117.41 - 173 G HA2 4.63 - 173 G H 9.44 - 173 G HA3 4.87 - 173 G C 173.97 - 173 G CA 45.25 - 173 G N 113.70 - 174 G HA2 4.02 - 174 G H 8.28 - 174 G HA3 4.30 - 174 G C 172.67 - 174 G CA 44.99 - 174 G N 110.95 - 175 A HA 5.24 - 175 A H 8.09 - 175 A C 171.57 - 175 A CA 50.30 - 175 A CB 23.90 - 175 A N 119.77 - 176 L HA 4.26 - 176 L H 7.95 - 176 L C 175.04 - 176 L CA 53.32 - 176 L N 125.95 - 177 V HA 4.59 - 177 V H 9.45 - 177 V C 176.28 - 177 V CA 58.46 - 177 V CB 28.90 - 177 V N 130.80 - 178 S HA 4.40 - 178 S H 8.72 - 178 S C 179.30 - 178 S CA 61.57 - 178 S CB 63.18 - 178 S N 118.67 - 179 S HA 4.35 - 179 S H 8.04 - 179 S C 175.17 - 179 S CA 59.85 - 179 S CB 64.31 - 179 S N 120.66 - 180 N HA 4.49 - 180 N H 8.49 - 180 N C 174.03 - 180 N CA 53.24 - 180 N CB 38.16 - 180 N N 120.14 - 181 Q CA 59.74 - 182 S HA 4.73 - 182 S H 7.56 - 182 S C 174.93 - 182 S CA 60.05 - 182 S CB 65.03 - 182 S N 119.92 - 183 I HA 4.63 - 183 I H 6.50 - 183 I C 175.15 - 183 I CA 60.10 - 183 I CB 36.26 - 183 I N 111.19 - 184 Q HA 3.74 - 184 Q H 7.83 - 184 Q C 175.20 - 184 Q CA 57.05 - 184 Q CB 25.80 - 184 Q N 117.35 - 185 N HA 3.79 - 185 N H 7.99 - 185 N C 175.37 - 185 N CA 55.99 - 185 N CB 37.69 - 185 N N 110.54 - 186 A HA 4.12 - 186 A H 5.79 - 186 A C 171.20 - 186 A CA 52.64 - 186 A CB 19.86 - 186 A N 110.79 - 187 I HA 3.98 - 187 I H 8.71 - 187 I C 176.79 - 187 I CA 61.92 - 187 I CB 37.93 - 187 I N 119.60 - 188 L HA 5.52 - 188 L H 9.95 - 188 L C 175.37 - 188 L CA 54.21 - 188 L CB 43.87 - 188 L N 124.68 - 189 G HA2 3.60 - 189 G H 7.32 - 189 G HA3 4.26 - 189 G C 178.95 - 189 G CA 45.75 - 189 G N 102.80 - 190 I HA 5.25 - 190 I H 7.93 - 190 I C 171.05 - 190 I CA 55.83 - 190 I CB 40.69 - 190 I N 119.15 - 191 H HA 4.44 - 191 H H 8.87 - 191 H C 175.23 - 191 H CA 59.39 - 191 H CB 33.15 - 191 H N 127.94 - 192 V HA 4.02 - 192 V H 8.78 - 192 V C 176.76 - 192 V CA 61.77 - 192 V N 119.78 - 193 A HA 4.16 - 193 A H 6.96 - 193 A C 173.90 - 193 A CA 52.73 - 193 A CB 22.00 - 193 A N 120.30 - 194 G HA2 3.96 - 194 G H 7.92 - 194 G HA3 4.12 - 194 G C 174.23 - 194 G CA 45.31 - 194 G N 108.07 - 195 G HA2 4.46 - 195 G H 7.23 - 195 G HA3 4.73 - 195 G CA 44.97 - 195 G N 96.98 - 196 N HA 4.49 - 196 N H 9.26 - 196 N C 174.19 - 196 N CA 54.75 - 196 N CB 37.93 - 196 N N 121.38 - 197 S HA 4.21 - 197 S H 8.65 - 197 S C 174.46 - 197 S CA 60.18 - 197 S CB 62.89 - 197 S N 108.87 - 198 I HA 4.77 - 198 I H 7.81 - 198 I C 173.88 - 198 I CA 59.59 - 198 I CB 40.78 - 198 I N 121.00 - 199 L HA 5.34 - 199 L H 8.29 - 199 L C 174.48 - 199 L CA 53.55 - 199 L CB 42.69 - 199 L N 125.21 - 200 V HA 5.10 - 200 V H 8.92 - 200 V C 175.70 - 200 V CA 61.02 - 200 V CB 34.60 - 200 V N 124.74 - 201 A HA 5.34 - 201 A H 8.67 - 201 A C 173.66 - 201 A CA 49.77 - 201 A CB 22.00 - 201 A N 127.83 - 202 K HA 4.49 - 202 K H 8.70 - 202 K C 176.79 - 202 K CA 54.70 - 202 K CB 34.12 - 202 K N 124.75 - 203 L HA 4.40 - 203 L H 8.44 - 203 L C 176.28 - 203 L CA 56.99 - 203 L CB 42.44 - 203 L N 128.99 - 204 V HA 4.68 - 204 V H 7.95 - 204 V C 176.12 - 204 V CA 61.37 - 204 V CB 35.55 - 204 V N 129.83 - 205 T HA 5.48 - 205 T H 7.65 - 205 T C 173.31 - 205 T CA 57.93 - 205 T CB 72.16 - 205 T N 111.70 - 206 Q HA 4.35 - 206 Q H 8.80 - 206 Q C 176.43 - 206 Q CA 58.88 - 206 Q CB 29.61 - 206 Q N 118.74 - 207 E HA 3.93 - 207 E H 9.49 - 207 E C 179.25 - 207 E CA 60.77 - 207 E CB 28.18 - 207 E N 119.63 - 208 M HA 3.98 - 208 M H 7.63 - 208 M C 179.18 - 208 M CA 58.39 - 208 M CB 31.27 - 208 M N 118.52 - 209 F HA 4.30 - 209 F H 7.12 - 209 F C 177.00 - 209 F CA 57.76 - 209 F CB 37.93 - 209 F N 114.49 - 210 Q HA 4.07 - 210 Q H 7.48 - 210 Q C 176.94 - 210 Q CA 58.36 - 210 Q CB 28.66 - 210 Q N 120.07 - 211 N HA 4.59 - 211 N H 7.93 - 211 N C 176.85 - 211 N CA 54.45 - 211 N CB 38.88 - 211 N N 115.23 - 212 I HA 3.55 - 212 I H 7.15 - 212 I C 176.10 - 212 I CA 63.08 - 212 I CB 37.69 - 212 I N 116.01 - 213 D HA 4.63 - 213 D H 7.54 - 213 D C 175.62 - 213 D CA 54.37 - 213 D CB 41.25 - 213 D N 121.23 - 214 K HA 4.26 - 214 K H 7.73 - 214 K C 175.67 - 214 K CA 56.37 - 214 K CB 33.21 - 214 K N 121.49 - -S2 -1 0.862911362707 S -2 0.872269671722 T -3 0.873631595592 L -4 0.875739541436 E -5 0.864930047445 I -6 0.864396689431 A -7 0.869842490891 G -8 0.882753867067 L -9 0.895140006903 V -10 0.888125641856 R -11 0.87293029109 K -12 0.86937706799 N -13 0.880180999906 L -14 0.90053892589 V -15 0.893447807443 Q -16 0.902562175711 F -17 0.912472070615 G -18 0.944950995599 V -24 0.697406923693 S -25 0.787835833111 V -26 0.809771582286 R -27 0.812156836735 W -28 0.802862056179 V -29 0.816279238227 M -30 0.844678804022 N -31 0.888899463993 A -32 0.887761868987 L -33 0.881887001294 G -34 0.870350591485 V -35 0.883875817881 K -36 0.892709218108 D -37 0.905922527646 D -38 0.919827043849 W -39 0.928145532404 L -40 0.922597274109 L -41 0.889678249824 V -42 0.871643788928 P -43 0.857231919341 S -44 0.867882764403 H -45 0.858504824257 A -46 0.846220011985 Y -47 0.805188814422 K -48 0.779497904192 F -49 0.777202311429 E -50 0.803271750441 K -51 0.83320857735 D -52 0.849605180545 Y -55 0.92691642236 M -56 0.932245621375 E -57 0.928263879987 F -58 0.907842194762 Y -59 0.894954060453 F -60 0.878895813588 N -61 0.864922293601 R -62 0.823519845397 G -63 0.797728693833 G -64 0.786160237458 T -65 0.820609402634 Y -66 0.848972652672 Y -67 0.871999274553 S -68 0.865489276084 I -69 0.858990781476 S -70 0.85215023193 A -71 0.845212553356 G -72 0.8176185952 N -73 0.8225196649 V -74 0.832188043212 V -75 0.869264055363 I -76 0.857770159429 Q -77 0.834701091457 S -78 0.807092182792 L -79 0.791107348241 D -80 0.782937111272 V -81 0.793745746691 G -83 0.862341858594 Q -84 0.883946823361 D -85 0.896239250754 V -86 0.903137215154 V -87 0.911776418992 L -88 0.896539219247 M -89 0.869212378869 K -90 0.85169812624 V -91 0.84060049445 P -92 0.825690729227 T -93 0.779232739755 I -94 0.749119985765 P -95 0.70844058399 K -96 0.671919221356 F -97 0.672488767076 R -98 0.733054332679 D -99 0.831672848166 I -100 0.884248646054 T -101 0.866121542673 Q -102 0.856192222633 H -103 0.830182654121 F -104 0.830304082318 I -105 0.833174413446 K -106 0.862748043077 K -107 0.888154786162 G -108 0.899350939387 D -109 0.905572841758 V -110 0.88320776947 P -111 0.849424619941 R -112 0.820193214374 A -113 0.830229453353 L -114 0.854298367719 N -115 0.875004682754 R -116 0.848550066832 L -117 0.849226518834 A -118 0.852795144754 T -119 0.885583394911 L -120 0.877153611195 V -121 0.867744465275 T -122 0.851980269953 T -123 0.849071761064 V -125 0.814222935303 G -126 0.775600958967 T -127 0.760007154563 P -128 0.776353812155 M -129 0.82020970145 L -130 0.848180410691 I -131 0.841057165032 S -132 0.837236850454 E -133 0.847892026974 G -134 0.87434609059 P -135 0.888101915823 L -136 0.886949071777 K -137 0.874641831123 M -138 0.867677342364 E -139 0.867790243602 E -140 0.877460438416 K -141 0.891469632766 A -142 0.90680533123 T -157 0.916570172034 V -158 0.899567113217 D -159 0.892655112434 Q -160 0.899516200922 A -161 0.903664752465 W -162 0.90658807106 R -163 0.894877754315 G -164 0.884323859484 K -165 0.848974980734 G -166 0.832427903636 E -167 0.813724159615 G -168 0.829539698849 L -169 0.835962507234 P -170 0.848613206115 G -171 0.849285350801 M -172 0.844929228292 C -173 0.857895929164 G -174 0.869805007251 G -175 0.900265885503 A -176 0.903533175332 L -177 0.898331418073 V -178 0.854823266814 S -179 0.809970762014 S -180 0.780988747701 N -181 0.79978025793 Q -182 0.833531787921 S -183 0.874876405986 I -184 0.894049855912 Q -185 0.905544180019 N -186 0.905321155347 A -187 0.888754170275 I -188 0.899726974291 L -189 0.908078454244 G -190 0.922610104273 I -191 0.900299575926 H -192 0.85019528457 V -193 0.830932034 A -194 0.810210249416 G -195 0.828628942162 G -196 0.825803913974 N -197 0.849255299322 S -198 0.869467200276 I -199 0.897248985984 L -200 0.90648862773 V -201 0.896284395106 A -202 0.859430021815 K -203 0.855990950586 L -204 0.861189113497 V -205 0.894874535578 T -206 0.897042798769 Q -207 0.901747160816 E -208 0.88752726922 M -209 0.859778176361 F -210 0.834920839192 Q -211 0.814681244384 N -212 0.797343349746 I -213 0.748159438638 D -214 0.722451279228 K - -pH -5.00 diff --git a/train_model/shifts/hca_I.tab b/train_model/shifts/hca_I.tab deleted file mode 100644 index e881692..0000000 --- a/train_model/shifts/hca_I.tab +++ /dev/null @@ -1,1526 +0,0 @@ -REMARK human carbonic anhydrase I -REMARK subtracted 0.26 ppm from all CA/CB shifts! -REMARK added 0.865 ppm to all N shifts! -REMARK added 0.74 ppm to C' shifts! -REMARK BMRB_accession_number 4022 -REMARK Sethson, I., Edlund, U., Holak, T.A., Ross, A., and Johnson, B-H., -REMARK PDB: 1azm -REMARK H 1 H2O ppm 4.72 direct . -REMARK C 13 DSS ppm 0 indirect 0.251449530 -REMARK N 15 DSS ppm 0 indirect 0.101329118 -REMARK B factor larger than 1.6 the backbone average (no shift corrections) -REMARK 3 P CA 62.84 -REMARK 3 P CB 31.94 -REMARK 3 P C 176.6 -REMARK 3 P HA 4.46 -REMARK 4 D N 121.7 -REMARK 4 D CA 54.34 -REMARK 4 D CB 41.04 -REMARK 4 D C 174.6 -REMARK 4 D HA 4.55 -REMARK 5 W N 115.9 -REMARK 5 W CA 54.44 -REMARK 5 W CB 31.14 -REMARK 5 W C 173.9 -REMARK 5 W HA 4.96 -REMARK 8 D N 122.4 -REMARK 8 D CA 53.64 -REMARK 8 D CB 41.94 -REMARK 8 D C 175.6 -REMARK 8 D HA 5.07 -REMARK 9 D N 117.3 -REMARK 9 D CA 56.64 -REMARK 9 D CB 40.24 -REMARK 9 D C 177.9 -REMARK 9 D HA 4.35 -REMARK 10 K N 116.7 -REMARK 10 K CA 57.04 -REMARK 10 K CB 32.44 -REMARK 10 K C 177.0 -REMARK 10 K HA 4.25 -REMARK 11 N N 118.1 -REMARK 11 N CA 51.94 -REMARK 11 N CB 38.54 -REMARK 11 N C 176.0 -REMARK 11 N HA 4.79 -REMARK 18 K N 120.4 -REMARK 18 K CA 58.34 -REMARK 18 K CB 32.04 -REMARK 18 K C 177.3 -REMARK 18 K HA 4.05 -REMARK 19 L N 117.4 -REMARK 19 L CA 54.94 -REMARK 19 L CB 44.54 -REMARK 19 L C 176.3 -REMARK 19 L HA 4.19 -REMARK 20 Y N 116.4 -REMARK 20 Y CA 54.74 -REMARK 20 Y CB 38.74 -REMARK 21 P CA 64.94 -REMARK 21 P CB 31.54 -REMARK 21 P C 178.4 -REMARK 21 P HA 4.41 -REMARK 36 S N 116.9 -REMARK 36 S CA 59.64 -REMARK 36 S CB 62.54 -REMARK 36 S C 175.2 -REMARK 36 S HA 4.35 -REMARK 73 N N 117.4 -REMARK 73 N CA 53.84 -REMARK 73 N CB 38.84 -REMARK 73 N C 174.2 -REMARK 73 N HA 4.84 -REMARK 129 S N 112.7 -REMARK 129 S CA 58.94 -REMARK 129 S CB 64.34 -REMARK 129 S C 174.0 -REMARK 129 S HA 4.61 -REMARK 130 S N 113.8 -REMARK 130 S CA 56.54 -REMARK 130 S CB 65.24 -REMARK 130 S C 171.9 -REMARK 130 S HA 3.85 -REMARK bad predictions -REMARK 75 N N 117.265 -REMARK 75 N CA 51.84 -REMARK 75 N CB 37.24 -REMARK 75 N C 174.84 -REMARK 75 N HA 4.77 -REMARK 220 S N 117.465 -REMARK 220 S CA 56.14 -REMARK 220 S CB 65.74 -REMARK 220 S C 174.94 -REMARK 220 S HA 4.83 -REMARK 252 K N 116.765 -REMARK 252 K CA 56.64 -REMARK 252 K CB 29.44 -REMARK 252 K C 177.74 -REMARK 252 K HA 3.85 -REMARK 259 S N 118.765 -REMARK 259 S CA 58.34 -REMARK 259 S CB 63.34 -REMARK 259 S C 171.84 -REMARK 259 S HA 3.98 - -DATA FIRST_RESID 1 -DATA SEQUENCE ASPDWGYDDK NGPEQWSKLY PIANGNNQSP VDIKTSETKH DTSLKPISVS -DATA SEQUENCE YNPATAKEII NVGHSFHVNF EDNDNRSVLK GGPFSDSYRL FQFHFHWGST -DATA SEQUENCE NEHGSEHTVD GVKYSAELHV AHWNSAKYSS LAEAASKADG LAVIGVLMKV -DATA SEQUENCE GEANPKLQKV LDALQAIKTK GKRAPFTNFD PSTLLPSSLD FWTYPGSLTH -DATA SEQUENCE PPLYESVTWI ICKESISVSS EQLAQFRSLL SNVEGDNAVP MQHNNRPTQP -DATA SEQUENCE LKGRTVRASF - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 A N 125.365 - 1 A CA 51.999 - 1 A CB 19.395 - 1 A C 174.640 - 1 A HA 4.130 - 2 S N 117.365 - 2 S CA 57.599 - 2 S CB 63.295 - 2 S C 170.940 - 2 S HA 4.000 - 6 G N 110.765 - 6 G CA 45.499 - 6 G C 172.340 - 6 G HA2 3.710 - 6 G HA3 3.660 - 7 Y N 119.365 - 7 Y CA 58.700 - 7 Y CB 39.696 - 7 Y C 176.240 - 7 Y HA 4.890 - 12 G N 109.965 - 12 G CA 45.599 - 12 G HA2 4.940 - 12 G HA3 3.880 - 13 P CA 64.299 - 13 P CB 31.995 - 13 P HA 3.580 - 14 E N 117.765 - 14 E CA 58.599 - 14 E CB 28.695 - 14 E C 177.740 - 14 E HA 4.010 - 15 Q N 116.865 - 15 Q CA 55.200 - 15 Q CB 29.096 - 15 Q C 178.940 - 15 Q HA 4.550 - 16 W N 121.565 - 16 W CA 58.599 - 16 W CB 29.195 - 16 W C 178.740 - 16 W HA 4.600 - 17 S N 114.065 - 17 S CA 60.300 - 17 S CB 61.995 - 17 S C 175.640 - 17 S HA 4.270 - 22 I N 120.565 - 22 I CA 60.800 - 22 I CB 38.895 - 22 I C 175.640 - 22 I HA 4.130 - 23 A N 124.365 - 23 A CA 53.800 - 23 A CB 18.596 - 23 A C 179.240 - 23 A HA 4.100 - 24 N N 113.065 - 24 N CA 52.300 - 24 N CB 38.495 - 24 N C 176.240 - 24 N HA 5.030 - 25 G N 109.565 - 25 G CA 45.099 - 25 G C 174.240 - 25 G HA2 4.260 - 25 G HA3 4.090 - 26 N N 117.565 - 26 N CA 54.200 - 26 N CB 39.395 - 26 N C 175.740 - 26 N HA 4.690 - 27 N N 120.265 - 27 N CA 51.499 - 27 N CB 39.795 - 27 N C 175.240 - 27 N HA 4.900 - 28 Q N 115.365 - 28 Q CA 55.599 - 28 Q CB 31.895 - 28 Q HA 4.440 - 29 S N 118.365 - 29 S CA 57.099 - 29 S CB 63.196 - 29 S C 173.040 - 29 S HA 4.810 - 30 P CA 61.900 - 30 P CB 33.395 - 30 P C 173.640 - 30 P HA 3.700 - 31 V N 107.965 - 31 V CA 59.099 - 31 V CB 35.495 - 31 V C 173.840 - 31 V HA 4.600 - 32 D N 120.065 - 32 D CA 52.499 - 32 D CB 42.295 - 32 D C 175.840 - 32 D HA 4.890 - 33 I N 128.765 - 33 I CA 61.700 - 33 I CB 37.596 - 33 I C 174.640 - 33 I HA 3.310 - 34 K N 130.065 - 34 K CA 54.300 - 34 K CB 31.695 - 34 K C 179.840 - 34 K HA 4.840 - 35 T N 124.265 - 35 T CA 66.299 - 35 T CB 68.895 - 35 T C 178.640 - 35 T HA 3.800 - 37 E N 119.865 - 37 E CA 55.499 - 37 E CB 30.796 - 37 E C 177.940 - 37 E HA 4.600 - 38 T N 113.365 - 38 T CA 61.499 - 38 T CB 71.096 - 38 T C 174.740 - 38 T HA 4.580 - 39 K N 122.265 - 39 K CA 54.099 - 39 K CB 34.596 - 39 K HA 4.600 - 40 H N 127.165 - 40 H CA 55.400 - 40 H CB 27.895 - 40 H C 174.440 - 40 H HA 4.610 - 41 D N 128.565 - 41 D CA 52.599 - 41 D CB 41.995 - 41 D C 177.140 - 41 D HA 4.870 - 42 T N 117.465 - 42 T CA 63.200 - 42 T CB 68.395 - 42 T C 175.740 - 42 T HA 3.980 - 43 S N 118.265 - 43 S CA 59.499 - 43 S CB 63.696 - 43 S C 176.040 - 43 S HA 4.350 - 44 L N 123.465 - 44 L CA 55.200 - 44 L CB 41.995 - 44 L C 176.640 - 44 L HA 3.980 - 45 K N 125.265 - 45 K CA 53.700 - 45 K CB 31.796 - 45 K C 174.340 - 45 K HA 4.640 - 46 P CA 63.099 - 46 P CB 31.796 - 46 P C 180.240 - 46 P HA 4.620 - 47 I N 121.465 - 47 I CA 60.599 - 47 I CB 38.795 - 47 I C 175.840 - 47 I HA 4.380 - 48 S N 119.765 - 48 S CA 56.599 - 48 S CB 64.395 - 48 S C 173.740 - 48 S HA 4.610 - 49 V N 121.265 - 49 V CA 59.300 - 49 V CB 33.096 - 49 V C 175.940 - 49 V HA 4.420 - 50 S N 120.265 - 50 S CA 56.099 - 50 S CB 62.795 - 50 S C 173.440 - 50 S HA 4.390 - 51 Y N 125.965 - 51 Y CA 52.499 - 51 Y CB 37.995 - 51 Y C 174.940 - 51 Y HA 5.250 - 52 N N 121.665 - 52 N CA 49.300 - 52 N CB 40.995 - 52 N C 176.240 - 52 N HA 5.290 - 53 P CA 64.499 - 53 P CB 31.995 - 53 P C 178.040 - 53 P HA 4.520 - 54 A N 120.865 - 54 A CA 53.900 - 54 A CB 18.296 - 54 A C 179.540 - 54 A HA 4.600 - 55 T N 105.165 - 55 T CA 62.900 - 55 T CB 70.695 - 55 T C 176.040 - 55 T HA 4.360 - 56 A N 128.365 - 56 A CA 55.099 - 56 A CB 17.895 - 56 A C 176.740 - 56 A HA 3.180 - 57 K N 124.065 - 57 K CA 57.800 - 57 K CB 36.995 - 57 K C 177.840 - 57 K HA 4.780 - 58 E N 116.865 - 58 E CA 55.499 - 58 E CB 33.596 - 58 E C 172.240 - 58 E HA 5.220 - 59 I N 123.965 - 59 I CA 58.400 - 59 I CB 42.295 - 59 I C 173.540 - 59 I HA 5.520 - 60 I N 123.765 - 60 I CA 59.300 - 60 I CB 42.995 - 60 I C 174.740 - 60 I HA 5.150 - 61 N N 126.265 - 61 N CA 53.200 - 61 N CB 38.196 - 61 N C 177.440 - 61 N HA 4.550 - 62 V N 120.265 - 62 V CA 59.900 - 62 V CB 30.195 - 62 V C 177.240 - 62 V HA 4.520 - 63 G N 117.065 - 63 G CA 47.200 - 63 G HA2 4.520 - 63 G HA3 3.420 - 64 H N 114.365 - 64 H CA 54.700 - 64 H CB 30.995 - 64 H C 174.940 - 64 H HA 4.620 - 65 S N 111.365 - 65 S CA 56.400 - 65 S CB 62.795 - 65 S C 174.940 - 65 S HA 4.310 - 66 F N 114.565 - 66 F CA 55.900 - 66 F CB 42.395 - 66 F C 173.540 - 66 F HA 5.500 - 67 H N 121.765 - 67 H CA 52.300 - 67 H CB 35.196 - 67 H C 174.540 - 67 H HA 5.030 - 68 V N 121.765 - 68 V CA 61.499 - 68 V CB 30.395 - 68 V C 175.540 - 68 V HA 4.550 - 69 N N 124.365 - 69 N CA 52.400 - 69 N CB 41.495 - 69 N C 175.840 - 69 N HA 5.760 - 70 F N 120.265 - 70 F CA 56.499 - 70 F CB 41.795 - 70 F C 176.740 - 70 F HA 4.930 - 71 E N 123.565 - 71 E CA 57.800 - 71 E CB 30.796 - 71 E C 178.640 - 71 E HA 4.390 - 72 D N 129.165 - 72 D CA 53.599 - 72 D CB 40.696 - 72 D C 176.340 - 72 D HA 5.080 - 74 D N 120.265 - 74 D CA 52.900 - 74 D CB 41.495 - 74 D C 176.040 - 74 D HA 4.490 - 76 R N 120.265 - 76 R CA 60.499 - 76 R CB 32.096 - 76 R C 178.440 - 76 R HA 4.000 - 77 S N 117.865 - 77 S CA 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0.848078636816 L -190 0.881423078369 D -191 0.909279502445 F -192 0.923473892652 W -193 0.929008750075 T -194 0.914103016716 Y -195 0.909592155308 P -196 0.901149377569 G -197 0.891536989692 S -198 0.841313289297 L -199 0.807701473348 T -200 0.80861642146 H -202 0.888728647773 P -203 0.896134141961 L -204 0.877019199933 Y -205 0.83068484718 E -206 0.796925762069 S -207 0.767322210653 V -208 0.793106308013 T -209 0.831903442537 W -210 0.889791450776 I -211 0.901763114842 I -212 0.848546327836 C -213 0.80106070575 K -214 0.784324993617 E -215 0.821982142742 S -216 0.865484428208 I -217 0.888000330412 S -218 0.895512193782 V -219 0.902420391385 S -221 0.912325350238 E -222 0.912793874075 Q -223 0.916183091589 L -224 0.909314482627 A -225 0.893612226253 Q -226 0.846171972847 F -227 0.784358429074 R -228 0.745198958732 S -229 0.732360292563 L -230 0.750036757979 L -231 0.747687185163 S -232 0.761602598634 N -233 0.77696933013 V -234 0.803935604346 E -235 0.799744690951 G -236 0.756018053658 D -237 0.733569190118 N -238 0.729624986446 A -239 0.75709273049 V -240 0.774700511481 P -241 0.79776217375 M -242 0.818233571319 Q -243 0.832217313836 H -244 0.81837853691 N -245 0.799303702878 N -246 0.780483160402 R -247 0.759243606307 P -248 0.744576506699 T -249 0.748703280153 Q -250 0.777714415774 P -251 0.809235121256 L -253 0.736416792709 G -254 0.692040683685 R -255 0.70850007613 T -256 0.743002196142 V -257 0.767307982493 R -258 0.753576815888 A -260 0.769758701418 F - -pH -5.00 diff --git a/train_model/shifts/hpr.tab b/train_model/shifts/hpr.tab deleted file mode 100644 index 8b081db..0000000 --- a/train_model/shifts/hpr.tab +++ /dev/null @@ -1,517 +0,0 @@ -REMARK Adjusted C by adding 0.41 2003.268.15.06 - -DATA SEQUENCE MFQQEVTITA PNGLHTRPAA QFVKEAKGFT SEITVTSNGK SASAKSLFKL -DATA SEQUENCE QTLGLTQGTV VTISAEGEDE QKAVEHLVKL MAELE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M C 172.053 - 1 M CA 55.001 - 1 M CB 32.849 - 1 M HA 4.682 - 2 F C 173.047 - 2 F CA 57.557 - 2 F CB 42.993 - 2 F HA 4.868 - 2 F N 129.299 - 3 Q C 173.903 - 3 Q CA 53.947 - 3 Q CB 33.030 - 3 Q HA 5.809 - 3 Q N 123.115 - 4 Q C 173.855 - 4 Q CA 55.870 - 4 Q CB 33.732 - 4 Q HA 4.456 - 4 Q N 119.547 - 5 E C 176.382 - 5 E CA 55.527 - 5 E CB 32.409 - 5 E HA 5.491 - 5 E N 122.804 - 6 V C 172.652 - 6 V CA 60.744 - 6 V CB 35.757 - 6 V HA 4.616 - 6 V N 120.881 - 7 T C 174.605 - 7 T CA 62.062 - 7 T CB 69.441 - 7 T HA 4.917 - 7 T N 122.333 - 8 I C 176.304 - 8 I CA 62.179 - 8 I CB 37.257 - 8 I HA 4.025 - 8 I N 126.470 - 9 T C 175.703 - 9 T CA 61.643 - 9 T CB 69.614 - 9 T HA 4.589 - 9 T N 120.798 - 10 A CA 51.138 - 10 A CB 18.549 - 10 A HA 4.632 - 10 A N 130.245 - 11 P C 178.392 - 11 P CA 65.442 - 11 P CB 32.290 - 11 P HA 4.248 - 12 N C 175.888 - 12 N CA 52.961 - 12 N CB 39.183 - 12 N HA 5.000 - 12 N N 114.240 - 13 G C 172.857 - 13 G CA 45.259 - 13 G HA2 3.518 - 13 G HA3 4.308 - 13 G N 106.654 - 14 L C 175.263 - 14 L CA 53.460 - 14 L CB 40.783 - 14 L HA 4.585 - 14 L N 123.238 - 15 H C 173.861 - 15 H CA 54.972 - 15 H CB 30.387 - 15 H HA 4.823 - 15 H N 119.526 - 16 T C 179.912 - 16 T CA 68.586 - 16 T CB 70.681 - 16 T HA 3.814 - 16 T N 113.170 - 17 R CA 61.278 - 17 R CB 27.405 - 17 R HA 4.312 - 17 R N 117.114 - 18 P C 179.295 - 18 P CA 65.077 - 18 P CB 31.074 - 18 P HA 4.624 - 19 A C 178.574 - 19 A CA 55.476 - 19 A CB 18.222 - 19 A HA 3.861 - 19 A N 120.607 - 20 A C 180.939 - 20 A CA 55.101 - 20 A CB 18.722 - 20 A HA 4.024 - 20 A N 119.388 - 21 Q C 177.560 - 21 Q CA 59.174 - 21 Q CB 28.753 - 21 Q HA 4.107 - 21 Q N 118.249 - 22 F C 176.503 - 22 F CA 62.185 - 22 F CB 39.641 - 22 F HA 3.979 - 22 F N 121.791 - 23 V C 178.026 - 23 V CA 65.171 - 23 V CB 32.260 - 23 V HA 4.214 - 23 V N 119.235 - 24 K C 174.485 - 24 K CA 59.897 - 24 K CB 32.258 - 24 K HA 3.944 - 24 K N 118.586 - 25 E C 180.407 - 25 E CA 58.895 - 25 E CB 29.115 - 25 E HA 4.046 - 25 E N 117.193 - 26 A C 178.931 - 26 A CA 55.682 - 26 A CB 18.603 - 26 A HA 4.014 - 26 A N 124.423 - 27 K C 177.751 - 27 K CA 58.845 - 27 K CB 33.029 - 27 K HA 4.029 - 27 K N 112.463 - 28 G C 173.061 - 28 G CA 45.352 - 28 G HA2 3.450 - 28 G HA3 3.973 - 28 G N 105.757 - 29 F C 175.905 - 29 F CA 57.561 - 29 F CB 40.415 - 29 F HA 4.797 - 29 F N 119.304 - 30 T C 177.679 - 30 T CA 64.118 - 30 T CB 69.307 - 30 T HA 4.239 - 30 T N 118.846 - 31 S C 173.318 - 31 S CA 61.418 - 31 S CB 65.685 - 31 S HA 4.486 - 31 S N 119.955 - 32 E C 177.741 - 32 E CA 56.250 - 32 E CB 30.539 - 32 E HA 4.517 - 32 E N 121.416 - 33 I C 175.631 - 33 I CA 60.634 - 33 I CB 41.742 - 33 I HA 5.198 - 33 I N 128.604 - 34 T C 173.273 - 34 T CA 61.410 - 34 T CB 71.788 - 34 T HA 5.024 - 34 T N 124.834 - 35 V C 174.607 - 35 V CA 61.023 - 35 V CB 33.604 - 35 V HA 4.971 - 35 V N 125.856 - 36 T C 174.328 - 36 T CA 61.135 - 36 T CB 71.267 - 36 T HA 5.540 - 36 T N 122.361 - 37 S C 175.919 - 37 S CA 56.559 - 37 S CB 65.408 - 37 S HA 4.881 - 37 S N 119.169 - 38 N C 173.723 - 38 N CA 54.464 - 38 N CB 38.019 - 38 N HA 4.473 - 38 N N 128.234 - 39 G C 173.620 - 39 G CA 45.678 - 39 G HA2 3.646 - 39 G HA3 4.201 - 39 G N 102.740 - 40 K C 174.536 - 40 K CA 55.132 - 40 K CB 35.185 - 40 K HA 4.755 - 40 K N 123.041 - 41 S C 173.882 - 41 S CA 57.177 - 41 S CB 66.709 - 41 S HA 5.919 - 41 S N 116.877 - 42 A C 175.937 - 42 A CA 51.154 - 42 A CB 23.912 - 42 A HA 4.662 - 42 A N 123.412 - 43 S C 175.664 - 43 S CA 57.353 - 43 S CB 64.310 - 43 S HA 4.879 - 43 S N 113.420 - 44 A C 174.167 - 44 A CA 52.781 - 44 A CB 20.303 - 44 A HA 4.298 - 44 A N 126.088 - 45 K C 175.561 - 45 K CA 56.123 - 45 K CB 33.268 - 45 K HA 4.410 - 45 K N 108.114 - 46 S C 174.317 - 46 S CA 55.073 - 46 S CB 63.908 - 46 S HA 4.988 - 46 S N 113.324 - 47 L C 178.064 - 47 L CA 58.623 - 47 L CB 41.971 - 47 L HA 4.121 - 47 L N 130.554 - 48 F C 178.241 - 48 F CA 61.851 - 48 F CB 40.187 - 48 F HA 4.190 - 48 F N 116.420 - 49 K C 180.364 - 49 K CA 58.211 - 49 K CB 32.078 - 49 K HA 4.144 - 49 K N 115.963 - 50 L C 178.539 - 50 L CA 58.720 - 50 L CB 42.034 - 50 L HA 3.838 - 50 L N 123.713 - 51 Q C 176.830 - 51 Q CA 57.496 - 51 Q CB 28.588 - 51 Q HA 4.270 - 51 Q N 109.979 - 52 T C 175.525 - 52 T CA 64.131 - 52 T CB 69.841 - 52 T HA 4.256 - 52 T N 109.221 - 53 L C 177.733 - 53 L CA 54.683 - 53 L CB 42.605 - 53 L HA 4.370 - 53 L N 121.520 - 54 G C 174.912 - 54 G CA 46.877 - 54 G HA2 3.666 - 54 G HA3 4.050 - 54 G N 108.509 - 55 L C 176.270 - 55 L CA 53.529 - 55 L CB 41.878 - 55 L HA 4.457 - 55 L N 127.021 - 56 T C 176.152 - 56 T CA 60.997 - 56 T CB 70.708 - 56 T HA 4.298 - 56 T N 109.466 - 57 Q C 176.881 - 57 Q CA 58.717 - 57 Q CB 28.072 - 57 Q HA 3.731 - 57 Q N 122.144 - 58 G C 174.571 - 58 G CA 44.783 - 58 G HA2 3.515 - 58 G HA3 4.396 - 58 G N 115.790 - 59 T C 173.215 - 59 T CA 64.581 - 59 T CB 69.663 - 59 T HA 4.088 - 59 T N 118.531 - 60 V C 176.311 - 60 V CA 62.483 - 60 V CB 32.064 - 60 V HA 4.548 - 60 V N 128.097 - 61 V C 175.176 - 61 V CA 58.981 - 61 V CB 34.328 - 61 V HA 5.117 - 61 V N 123.838 - 62 T C 174.848 - 62 T CA 62.300 - 62 T CB 70.181 - 62 T HA 4.932 - 62 T N 117.244 - 63 I C 174.090 - 63 I CA 60.827 - 63 I CB 38.582 - 63 I HA 4.908 - 63 I N 129.067 - 64 S C 172.694 - 64 S CA 55.990 - 64 S CB 66.058 - 64 S HA 5.675 - 64 S N 121.160 - 65 A C 175.365 - 65 A CA 50.394 - 65 A CB 25.318 - 65 A HA 5.749 - 65 A N 124.031 - 66 E C 175.724 - 66 E CA 54.451 - 66 E CB 33.588 - 66 E HA 5.439 - 66 E N 119.078 - 67 G C 175.572 - 67 G CA 45.390 - 67 G HA2 4.007 - 67 G HA3 4.920 - 67 G N 118.559 - 68 E C 177.418 - 68 E CA 59.499 - 68 E CB 30.056 - 68 E HA 4.104 - 68 E N 118.573 - 69 D C 176.691 - 69 D CA 51.136 - 69 D CB 39.897 - 69 D HA 4.995 - 69 D N 113.969 - 70 E C 176.672 - 70 E CA 59.593 - 70 E CB 27.812 - 70 E HA 3.865 - 70 E N 116.300 - 71 Q C 177.384 - 71 Q CA 58.912 - 71 Q CB 27.071 - 71 Q HA 3.346 - 71 Q N 119.467 - 72 K C 178.969 - 72 K CA 58.681 - 72 K CB 32.451 - 72 K HA 3.950 - 72 K N 118.688 - 73 A C 178.956 - 73 A CA 54.051 - 73 A CB 18.579 - 73 A HA 2.017 - 73 A N 120.497 - 74 V C 177.922 - 74 V CA 67.498 - 74 V CB 32.130 - 74 V HA 3.327 - 74 V N 115.488 - 75 E C 180.063 - 75 E CA 60.294 - 75 E CB 31.615 - 75 E HA 3.909 - 75 E N 116.371 - 76 H C 178.131 - 76 H CA 60.109 - 76 H CB 32.532 - 76 H HA 4.304 - 76 H N 118.010 - 77 L C 179.323 - 77 L CA 57.722 - 77 L CB 40.999 - 77 L HA 4.102 - 77 L N 118.734 - 78 V C 178.662 - 78 V CA 67.078 - 78 V CB 31.708 - 78 V HA 3.654 - 78 V N 119.620 - 79 K C 179.179 - 79 K CA 59.572 - 79 K CB 32.132 - 79 K HA 4.094 - 79 K N 120.483 - 80 L C 179.821 - 80 L CA 57.692 - 80 L CB 42.339 - 80 L HA 4.117 - 80 L N 119.027 - 81 M C 177.675 - 81 M CA 58.530 - 81 M CB 32.988 - 81 M HA 4.128 - 81 M N 116.123 - 82 A C 179.456 - 82 A CA 53.871 - 82 A CB 19.040 - 82 A HA 4.388 - 82 A N 117.876 - 83 E C 177.048 - 83 E CA 55.927 - 83 E CB 30.648 - 83 E HA 4.424 - 83 E N 116.201 - 84 L C 176.175 - 84 L CA 55.921 - 84 L CB 43.255 - 84 L HA 4.353 - 84 L N 121.210 - 85 E CA 57.761 - 85 E CB 32.735 - 85 E HA 4.363 - 85 E N 124.728 - -S2 -1 0.826741722101 M -2 0.827715485963 F -3 0.824352060408 Q -4 0.838562190475 Q -5 0.848636532706 E -6 0.844332888697 V -7 0.799208955574 T -8 0.747483634684 I -9 0.727535219045 T -10 0.727865287284 A -11 0.744901408246 P -12 0.753353147704 N -13 0.761607644752 G -14 0.802042485766 L -15 0.847781036853 H -16 0.913727284016 T -17 0.922795979528 R -18 0.907445659618 P -19 0.885613996607 A -20 0.874402698124 A -21 0.869446910446 Q -22 0.87364760868 F -23 0.87983449925 V -24 0.89101396643 K -25 0.89002914049 E -26 0.857744105794 A -27 0.796942562087 K -28 0.753237811541 G -29 0.745658235379 F -30 0.770661278103 T -31 0.801282562326 S -32 0.825578246066 E -33 0.857569243861 I -34 0.879295942655 T -35 0.890677208531 V -36 0.881919137862 T -37 0.855133045481 S -38 0.834674225974 N -39 0.825899386058 G -40 0.847596766911 K -41 0.864204523334 S -42 0.855136151769 A -43 0.825051456799 S -44 0.811424207539 A -45 0.823817516686 K -46 0.854229223427 S -47 0.875111953919 L -48 0.887269127456 F -49 0.879537846513 K -50 0.857729395966 L -51 0.806446676225 Q -52 0.752235729087 T -53 0.720487809114 L -54 0.72288237252 G -55 0.75541542455 L -56 0.78220038342 T -57 0.815395764583 Q -58 0.824041677586 G -59 0.848508018169 T -60 0.84116188553 V -61 0.856741787781 V -62 0.858253272356 T -63 0.890966406459 I -64 0.910154927148 S -65 0.920789844974 A -66 0.901722379111 E -67 0.879800814494 G -68 0.866435777203 E -69 0.872324894757 D -70 0.88401284124 E -71 0.904486723222 Q -72 0.918238361995 K -73 0.933643567608 A -74 0.935834314572 V -75 0.93318254852 E -76 0.922257405807 H -77 0.907890062607 L -78 0.896188303479 V -79 0.884087289053 K -80 0.87185226584 L -81 0.842983543511 M -82 0.783817388469 A -83 0.725028739077 E -84 0.671296205672 L -85 0.654536836143 E - -pH -5.00 diff --git a/train_model/shifts/hpt.tab b/train_model/shifts/hpt.tab deleted file mode 100644 index 0b4406c..0000000 --- a/train_model/shifts/hpt.tab +++ /dev/null @@ -1,814 +0,0 @@ -REMARK SHIFT outlier: 40 M C, SPARTA prediction error 5.246 ppm - -DATA SEQUENCE TTEENSKSEA LLDIPMLEQY LELVGPKLIT DGLAVFEKMM PGYVSVLESN -DATA SEQUENCE LTAQDKKGIV EEGHKIKGAA GSVGLRHLQQ LGQQIQSPDL PAWEDNVGEW -DATA SEQUENCE IEEMKEEWRH DVEVLKAWVA KATKK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %-4s %8.2f - - 3 E HA 4.37 - 3 E H 8.67 - 3 E CA 57.13 - 3 E CB 29.91 - 3 E C 176.57 - 3 E N 123.84 - 4 E HA 4.37 - 4 E H 8.40 - 4 E CA 56.52 - 4 E CB 30.39 - 4 E C 175.71 - 4 E N 122.35 - 5 N HA 4.59 - 5 N H 8.22 - 5 N CA 55.07 - 5 N CB 41.09 - 5 N C 179.73 - 5 N N 125.60 - 9 E HA 4.04 - 9 E H 8.32 - 9 E CA 58.46 - 9 E CB 29.20 - 9 E C 177.33 - 9 E N 119.98 - 10 A HA 4.35 - 10 A H 7.67 - 10 A CA 53.20 - 10 A CB 18.87 - 10 A C 179.09 - 10 A N 120.22 - 11 L HA 4.31 - 11 L H 7.76 - 11 L CA 56.19 - 11 L CB 43.34 - 11 L C 177.51 - 11 L N 115.66 - 12 L HA 5.20 - 12 L H 7.93 - 12 L CA 52.40 - 12 L CB 44.13 - 12 L C 175.91 - 12 L N 117.97 - 13 D HA 4.69 - 13 D H 8.60 - 13 D CA 50.98 - 13 D CB 39.38 - 13 D C 175.18 - 13 D N 121.45 - 14 I HA 3.46 - 14 I H 7.88 - 14 I CA 65.00 - 14 I CB 33.94 - 14 I C 174.71 - 14 I N 122.45 - 15 P HA 4.36 - 15 P CA 66.05 - 15 P CB 30.81 - 15 P C 180.39 - 16 M HA 3.93 - 16 M H 7.04 - 16 M CA 58.49 - 16 M CB 32.87 - 16 M C 178.51 - 16 M N 117.23 - 17 L HA 3.86 - 17 L H 8.15 - 17 L CA 58.10 - 17 L CB 42.06 - 17 L C 179.94 - 17 L N 121.44 - 18 E HA 4.19 - 18 E H 9.23 - 18 E CA 60.22 - 18 E CB 29.59 - 18 E C 180.42 - 18 E N 118.17 - 19 Q HA 4.28 - 19 Q H 7.62 - 19 Q CA 58.88 - 19 Q CB 28.41 - 19 Q C 179.05 - 19 Q N 119.53 - 20 Y HA 4.51 - 20 Y H 8.71 - 20 Y CA 59.83 - 20 Y CB 37.72 - 20 Y C 179.17 - 20 Y N 120.94 - 21 L HA 3.80 - 21 L H 8.85 - 21 L CA 58.40 - 21 L CB 41.67 - 21 L C 179.14 - 21 L N 119.76 - 22 E HA 4.11 - 22 E H 7.67 - 22 E CA 58.55 - 22 E CB 29.94 - 22 E C 178.21 - 22 E N 117.58 - 23 L HA 4.37 - 23 L H 8.15 - 23 L CA 57.37 - 23 L CB 43.63 - 23 L C 178.96 - 23 L N 118.15 - 24 V HA 4.52 - 24 V H 8.26 - 24 V CA 62.30 - 24 V CB 34.19 - 24 V C 176.91 - 24 V N 112.88 - 25 G HA2 4.77 - 25 G H 8.09 - 25 G HA3 4.20 - 25 G CA 44.76 - 25 G C 172.16 - 25 G N 110.89 - 26 P HA 4.20 - 26 P CA 64.69 - 26 P CB 31.88 - 26 P C 178.40 - 27 K HA 4.19 - 27 K H 8.23 - 27 K CA 59.22 - 27 K CB 32.11 - 27 K C 178.13 - 27 K N 120.66 - 28 L HA 4.22 - 28 L H 7.54 - 28 L CA 58.05 - 28 L CB 41.80 - 28 L C 180.85 - 28 L N 118.07 - 29 I HA 3.89 - 29 I H 7.26 - 29 I CA 64.03 - 29 I CB 38.01 - 29 I C 178.15 - 29 I N 117.97 - 30 T HA 4.01 - 30 T H 8.58 - 30 T CA 66.86 - 30 T CB 67.74 - 30 T C 178.60 - 30 T N 114.32 - 31 D HA 4.62 - 31 D H 9.13 - 31 D CA 57.27 - 31 D CB 39.56 - 31 D C 179.96 - 31 D N 125.15 - 32 G HA2 3.95 - 32 G H 7.89 - 32 G HA3 3.95 - 32 G CA 47.07 - 32 G C 177.78 - 32 G N 108.59 - 33 L HA 4.32 - 33 L H 8.95 - 33 L CA 57.36 - 33 L CB 42.45 - 33 L C 177.86 - 33 L N 125.26 - 34 A HA 4.48 - 34 A H 7.98 - 34 A CA 55.02 - 34 A CB 17.72 - 34 A C 181.61 - 34 A N 122.25 - 35 V HA 3.73 - 35 V H 7.41 - 35 V CA 66.44 - 35 V CB 31.90 - 35 V C 178.10 - 35 V N 118.34 - 36 F HA 4.04 - 36 F H 8.10 - 36 F CA 62.73 - 36 F CB 39.57 - 36 F C 177.37 - 36 F N 122.09 - 37 E HA 4.01 - 37 E H 9.14 - 37 E CA 60.00 - 37 E CB 30.68 - 37 E C 177.91 - 37 E N 116.62 - 38 K HA 4.20 - 38 K H 7.42 - 38 K CA 58.03 - 38 K CB 32.79 - 38 K C 178.96 - 38 K N 116.91 - 39 M HA 4.14 - 39 M H 7.74 - 39 M CA 55.51 - 39 M CB 32.80 - 39 M C 177.67 - 39 M N 117.25 - 40 M CA 58.13 - 40 M H 7.75 - 40 M CB 27.67 - 40 M N 119.90 - 41 P HA 4.16 - 41 P CA 66.54 - 41 P CB 30.48 - 41 P C 180.36 - 42 G HA2 3.88 - 42 G H 7.57 - 42 G HA3 3.88 - 42 G CA 46.66 - 42 G C 176.43 - 42 G N 105.96 - 43 Y HA 4.98 - 43 Y H 7.58 - 43 Y CA 57.43 - 43 Y CB 36.77 - 43 Y C 179.49 - 43 Y N 122.28 - 44 V HA 3.53 - 44 V H 8.62 - 44 V CA 66.90 - 44 V CB 31.36 - 44 V C 177.99 - 44 V N 117.54 - 45 S HA 4.46 - 45 S H 7.95 - 45 S CA 61.98 - 45 S CB 62.91 - 45 S C 178.19 - 45 S N 115.27 - 46 V HA 3.79 - 46 V H 8.14 - 46 V CA 66.43 - 46 V CB 31.69 - 46 V C 179.06 - 46 V N 124.09 - 47 L HA 3.92 - 47 L H 8.53 - 47 L CA 59.09 - 47 L CB 42.35 - 47 L C 178.57 - 47 L N 122.96 - 48 E HA 4.00 - 48 E H 8.55 - 48 E CA 60.29 - 48 E CB 30.01 - 48 E C 179.65 - 48 E N 116.82 - 49 S HA 4.33 - 49 S H 8.33 - 49 S CA 61.79 - 49 S CB 62.45 - 49 S C 177.92 - 49 S N 116.55 - 50 N HA 4.66 - 50 N H 8.73 - 50 N CA 56.02 - 50 N CB 38.14 - 50 N C 177.35 - 50 N N 121.93 - 51 L HA 4.24 - 51 L H 8.29 - 51 L CA 58.60 - 51 L CB 41.11 - 51 L C 180.95 - 51 L N 123.20 - 52 T HA 3.98 - 52 T H 8.37 - 52 T CA 66.39 - 52 T CB 68.44 - 52 T C 176.10 - 52 T N 118.11 - 53 A HA 4.37 - 53 A H 7.75 - 53 A CA 52.28 - 53 A CB 18.94 - 53 A C 176.52 - 53 A N 121.17 - 55 D HA 4.83 - 55 D H 8.33 - 55 D CA 52.12 - 55 D CB 40.24 - 55 D C 175.84 - 55 D N 118.93 - 56 K HA 4.09 - 56 K H 8.10 - 56 K CA 60.81 - 56 K CB 32.67 - 56 K C 178.18 - 56 K N 125.25 - 57 K HA 3.98 - 57 K H 8.13 - 57 K CA 59.55 - 57 K CB 31.91 - 57 K C 179.46 - 57 K N 117.97 - 58 G HA2 3.67 - 58 G H 8.22 - 58 G HA3 3.91 - 58 G CA 47.26 - 58 G C 177.83 - 58 G N 108.30 - 59 I HA 3.59 - 59 I H 8.43 - 59 I CA 66.38 - 59 I CB 39.19 - 59 I C 177.42 - 59 I N 123.90 - 60 V HA 3.71 - 60 V H 8.03 - 60 V CA 66.93 - 60 V CB 31.91 - 60 V C 178.58 - 60 V N 118.99 - 61 E HA 4.12 - 61 E H 8.34 - 61 E CA 59.32 - 61 E CB 29.54 - 61 E C 180.25 - 61 E N 118.48 - 62 E HA 4.18 - 62 E H 8.14 - 62 E CA 58.80 - 62 E CB 28.65 - 62 E C 180.30 - 62 E N 120.36 - 63 G HA2 3.65 - 63 G H 8.90 - 63 G HA3 3.59 - 63 G CA 47.85 - 63 G C 174.67 - 63 G N 107.27 - 64 H HA 4.30 - 64 H H 8.53 - 64 H CA 59.49 - 64 H CB 28.87 - 64 H C 178.46 - 64 H N 120.61 - 65 K HA 3.80 - 65 K H 7.71 - 65 K CA 59.57 - 65 K CB 32.10 - 65 K C 180.04 - 65 K N 121.09 - 66 I HA 3.38 - 66 I H 8.06 - 66 I CA 65.82 - 66 I CB 38.79 - 66 I C 177.06 - 66 I N 120.11 - 67 K HA 3.86 - 67 K H 8.58 - 67 K CA 60.60 - 67 K CB 32.32 - 67 K C 179.80 - 67 K N 120.14 - 68 G HA2 3.93 - 68 G H 7.62 - 68 G HA3 3.80 - 68 G CA 46.79 - 68 G C 176.58 - 68 G N 104.51 - 69 A HA 4.32 - 69 A H 8.07 - 69 A CA 54.98 - 69 A CB 18.35 - 69 A C 180.53 - 69 A N 125.96 - 70 A HA 3.68 - 70 A H 9.32 - 70 A CA 54.30 - 70 A CB 17.91 - 70 A C 180.65 - 70 A N 119.96 - 71 G HA2 3.95 - 71 G H 8.15 - 71 G HA3 3.73 - 71 G CA 46.68 - 71 G C 177.11 - 71 G N 104.63 - 72 S HA 4.29 - 72 S H 7.59 - 72 S CA 61.33 - 72 S CB 63.44 - 72 S C 175.14 - 72 S N 115.30 - 73 V HA 4.47 - 73 V H 6.83 - 73 V CA 59.89 - 73 V CB 31.69 - 73 V C 173.32 - 73 V N 110.85 - 74 G HA2 3.90 - 74 G H 7.06 - 74 G HA3 3.90 - 74 G CA 46.78 - 74 G C 175.46 - 74 G N 102.48 - 75 L HA 4.61 - 75 L H 7.59 - 75 L CA 53.35 - 75 L CB 39.05 - 75 L C 176.24 - 75 L N 120.92 - 76 R HA 4.04 - 76 R H 7.21 - 76 R CA 58.97 - 76 R CB 31.49 - 76 R C 177.79 - 76 R N 125.72 - 77 H HA 4.72 - 77 H H 7.92 - 77 H CA 57.83 - 77 H CB 28.61 - 77 H C 176.74 - 77 H N 120.22 - 78 L HA 3.76 - 78 L H 7.83 - 78 L CA 57.59 - 78 L CB 40.71 - 78 L C 178.81 - 78 L N 118.00 - 79 Q HA 3.79 - 79 Q H 8.58 - 79 Q CA 60.02 - 79 Q CB 28.44 - 79 Q C 177.60 - 79 Q N 120.22 - 80 Q HA 3.93 - 80 Q H 8.27 - 80 Q CA 58.36 - 80 Q CB 27.57 - 80 Q C 179.11 - 80 Q N 119.95 - 81 L HA 3.75 - 81 L H 7.73 - 81 L CA 57.88 - 81 L CB 42.89 - 81 L C 179.65 - 81 L N 119.98 - 82 G HA2 3.44 - 82 G H 8.39 - 82 G HA3 3.32 - 82 G CA 47.58 - 82 G C 174.00 - 82 G N 106.65 - 83 Q HA 4.04 - 83 Q H 8.62 - 83 Q CA 58.23 - 83 Q CB 27.60 - 83 Q C 178.13 - 83 Q N 121.13 - 84 Q HA 3.73 - 84 Q H 7.69 - 84 Q CA 58.89 - 84 Q CB 26.27 - 84 Q C 178.33 - 84 Q N 120.19 - 85 I HA 3.98 - 85 I H 8.31 - 85 I CA 66.15 - 85 I CB 38.46 - 85 I C 176.90 - 85 I N 119.58 - 86 Q HA 5.01 - 86 Q H 8.07 - 86 Q CA 55.85 - 86 Q CB 28.37 - 86 Q C 174.25 - 86 Q N 112.98 - 87 S HA 5.07 - 87 S H 7.57 - 87 S CA 55.82 - 87 S CB 63.73 - 87 S C 172.01 - 87 S N 117.59 - 88 P HA 2.85 - 88 P CA 62.43 - 88 P CB 30.21 - 88 P C 175.85 - 89 D HA 4.51 - 89 D H 8.37 - 89 D CA 53.77 - 89 D CB 39.99 - 89 D C 177.46 - 89 D N 116.89 - 90 L HA 4.58 - 90 L H 7.92 - 90 L CA 53.80 - 90 L CB 41.54 - 90 L C 176.48 - 90 L N 124.04 - 91 P HA 4.43 - 91 P CA 64.35 - 91 P CB 31.43 - 91 P C 177.83 - 92 A HA 4.39 - 92 A H 8.70 - 92 A CA 52.81 - 92 A CB 17.98 - 92 A C 178.12 - 92 A N 120.34 - 93 W HA 3.95 - 93 W H 8.02 - 93 W CA 63.76 - 93 W CB 30.14 - 93 W C 178.01 - 93 W N 121.13 - 94 E HA 3.77 - 94 E H 9.21 - 94 E CA 60.11 - 94 E CB 29.20 - 94 E C 178.50 - 94 E N 115.07 - 95 D HA 4.50 - 95 D H 7.52 - 95 D CA 55.43 - 95 D CB 41.38 - 95 D C 177.26 - 95 D N 115.86 - 96 N HA 4.39 - 96 N H 7.48 - 96 N CA 53.53 - 96 N CB 40.26 - 96 N C 175.62 - 96 N N 116.37 - 97 V HA 3.49 - 97 V H 7.89 - 97 V CA 65.17 - 97 V CB 29.11 - 97 V C 176.28 - 97 V N 121.55 - 98 G HA2 3.65 - 98 G H 8.20 - 98 G HA3 3.76 - 98 G CA 47.21 - 98 G C 176.67 - 98 G N 108.85 - 99 E HA 4.14 - 99 E H 7.39 - 99 E CA 58.68 - 99 E CB 28.54 - 99 E C 180.12 - 99 E N 123.17 - 100 W HA 4.74 - 100 W H 7.79 - 100 W CA 58.30 - 100 W CB 28.54 - 100 W C 179.12 - 100 W N 122.73 - 101 I HA 3.59 - 101 I H 8.43 - 101 I CA 66.38 - 101 I CB 38.74 - 101 I C 177.34 - 101 I N 119.75 - 102 E HA 4.11 - 102 E H 8.09 - 102 E CA 59.47 - 102 E CB 28.74 - 102 E C 178.61 - 102 E N 120.88 - 103 E HA 4.17 - 103 E H 8.45 - 103 E CA 59.70 - 103 E CB 29.19 - 103 E C 178.47 - 103 E N 120.81 - 104 M HA 3.80 - 104 M H 8.25 - 104 M CA 59.11 - 104 M CB 32.37 - 104 M C 178.19 - 104 M N 118.89 - 105 K HA 4.15 - 105 K H 8.67 - 105 K CA 60.25 - 105 K CB 32.92 - 105 K C 179.19 - 105 K N 118.04 - 106 E HA 4.27 - 106 E H 8.65 - 106 E CA 57.99 - 106 E CB 30.47 - 106 E C 179.82 - 106 E N 116.91 - 107 E HA 4.73 - 107 E H 8.48 - 107 E CA 56.78 - 107 E CB 31.20 - 107 E C 179.22 - 107 E N 114.16 - 108 W HA 4.58 - 108 W H 8.22 - 108 W CA 62.21 - 108 W CB 27.71 - 108 W C 177.75 - 108 W N 119.37 - 109 R HA 3.42 - 109 R H 7.39 - 109 R CA 60.08 - 109 R CB 28.47 - 109 R C 179.71 - 109 R N 119.93 - 110 H HA 4.45 - 110 H H 7.91 - 110 H CA 58.37 - 110 H CB 27.68 - 110 H C 177.29 - 110 H N 120.92 - 111 D HA 4.08 - 111 D H 8.65 - 111 D CA 58.12 - 111 D CB 38.74 - 111 D C 178.21 - 111 D N 122.19 - 112 V HA 3.73 - 112 V H 8.14 - 112 V CA 67.43 - 112 V CB 31.78 - 112 V C 177.82 - 112 V N 118.28 - 113 E HA 4.03 - 113 E H 7.92 - 113 E CA 59.47 - 113 E CB 28.87 - 113 E C 180.40 - 113 E N 120.30 - 114 V HA 3.74 - 114 V H 8.18 - 114 V CA 66.60 - 114 V CB 31.12 - 114 V C 179.33 - 114 V N 122.85 - 115 L HA 4.40 - 115 L H 8.17 - 115 L CA 58.57 - 115 L CB 40.50 - 115 L C 178.95 - 115 L N 123.60 - 116 K HA 3.85 - 116 K H 8.77 - 116 K CA 61.05 - 116 K CB 32.80 - 116 K C 180.25 - 116 K N 119.33 - 117 A HA 4.26 - 117 A H 8.13 - 117 A CA 54.60 - 117 A CB 17.88 - 117 A C 180.23 - 117 A N 121.66 - 118 W HA 4.07 - 118 W H 8.47 - 118 W CA 62.88 - 118 W CB 29.23 - 118 W C 179.31 - 118 W N 122.83 - 119 V HA 3.38 - 119 V H 8.98 - 119 V CA 66.46 - 119 V CB 31.89 - 119 V C 178.55 - 119 V N 119.42 - 120 A HA 4.05 - 120 A H 7.82 - 120 A CA 54.81 - 120 A CB 17.85 - 120 A C 179.93 - 120 A N 122.21 - 124 K HA 4.32 - 124 K H 7.69 - 124 K CA 56.51 - 124 K CB 32.49 - 124 K C 175.73 - 124 K N 124.57 - 125 K HA 4.20 - 125 K H 7.91 - 125 K CA 57.56 - 125 K CB 33.65 - 125 K C 181.71 - 125 K N 128.83 - -S2 -3 0.545274413212 E -4 0.621952473118 E -5 0.817084240925 N -9 0.813289253729 E -10 0.805231447911 A -11 0.803343581844 L -12 0.844525694924 L -13 0.858067271548 D -14 0.888466748595 I -15 0.887858188938 P -16 0.900220707469 M -17 0.898797705063 L -18 0.898630706072 E -19 0.888078881051 Q -20 0.876579600477 Y -21 0.867803173733 L -22 0.848916499985 E -23 0.822266243241 L -24 0.786362760801 V -25 0.771897697901 G -26 0.784279341726 P -27 0.820201601775 K -28 0.863363244661 L -29 0.892213834143 I -30 0.907098835498 T -31 0.893965937599 D -32 0.872774070242 G -33 0.861390491619 L -34 0.873269473734 A -35 0.891362807486 V -36 0.898677018405 F -37 0.883058332759 E -38 0.869561700058 K -39 0.866605158505 M -40 0.875357747143 M -41 0.875357562418 P -42 0.872806822055 G -43 0.878297954449 Y -44 0.89321482348 V -45 0.900068186896 S -46 0.901052097554 V -47 0.897713226887 L -48 0.894492704925 E -49 0.879826356504 S -50 0.872222313567 N -51 0.864825751934 L -52 0.852235886231 T -53 0.785006198097 A -55 0.764531573635 D -56 0.829428158622 K -57 0.870275685946 K -58 0.888640812058 G -59 0.901198853281 I -60 0.907029018907 V -61 0.902446438891 E -62 0.894220285353 E -63 0.891153517675 G -64 0.90197814379 H -65 0.910168005396 K -66 0.908264167113 I -67 0.89410885706 K -68 0.876121196268 G -69 0.863569536024 A -70 0.852958711373 A -71 0.856914496439 G -72 0.864417236028 S -73 0.878410122199 V -74 0.871350373411 G -75 0.861821904279 L -76 0.856642332603 R -77 0.864702453993 H -78 0.878487428933 L -79 0.885684219464 Q -80 0.884816935529 Q -81 0.875126653771 L -82 0.868401905955 G -83 0.868874230102 Q -84 0.876503810809 Q -85 0.867559547073 I -86 0.868238729601 Q -87 0.861412553974 S -88 0.863059877095 P -89 0.81590274476 D -90 0.753883500227 L -91 0.752023101663 P -92 0.797453299057 A -93 0.884270642985 W -94 0.898387426606 E -95 0.877986289565 D -96 0.846810813948 N -97 0.845740705406 V -98 0.853830063697 G -99 0.874652240279 E -100 0.871982919125 W -101 0.879009366255 I -102 0.880446451524 E -103 0.887364806358 E -104 0.889587214275 M -105 0.889888319153 K -106 0.887677083683 E -107 0.893542603905 E -108 0.900910587523 W -109 0.915312976529 R -110 0.915626733706 H -111 0.920119198816 D -112 0.91554356271 V -113 0.912166247084 E -114 0.905587670234 V -115 0.897307898005 L -116 0.901465007769 K -117 0.904657150485 A -118 0.913306694755 W -119 0.904107304876 V -120 0.876534144283 A -124 0.582879083059 K -125 0.554249855363 K - -pH -5.00 diff --git a/train_model/shifts/hsp90.tab b/train_model/shifts/hsp90.tab deleted file mode 100644 index 4f5a1ea..0000000 --- a/train_model/shifts/hsp90.tab +++ /dev/null @@ -1,1262 +0,0 @@ -REMARK SHIFT outlier: 218 L C, SPARTA prediction error 7.70999 ppm -REMARK SHIFT outlier: 103 N CB, SPARTA prediction error -7.2237 ppm - -DATA SEQUENCE MRGSHHHHHH GMASETFEFQ AEITQLMSLI INTVYSNKEI FLRELISNAS -DATA SEQUENCE DALDKIRYKS LSDPKQLETE PDLFIRITPK PEQKVLEIRD SGIGMTKAEL -DATA SEQUENCE INNLGTIAKS GTKAFMEALS AGADVSMIGQ FGVGFYSLFL VADRVQVISK -DATA SEQUENCE SNDDEQYIWE SNAGGSFTVT LDEVNERIGR GTILRLFLKD DQLEYLEEKR -DATA SEQUENCE IKEVIKRHSE FVAYPIQL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %-4s %8.2f - - 10 H CA 56.69 - 10 H C 176.61 - 10 H CB 30.55 - 11 G N 110.78 - 11 G H 8.38 - 11 G CA 45.40 - 11 G C 174.79 - 11 G HA2 3.93 - 12 M N 120.79 - 12 M H 8.31 - 12 M CA 55.48 - 12 M HA 4.50 - 12 M C 176.78 - 12 M CB 32.66 - 14 S N 115.64 - 14 S H 8.06 - 14 S CA 58.17 - 14 S HA 4.91 - 14 S C 174.36 - 14 S CB 64.85 - 15 E N 124.70 - 15 E H 8.43 - 15 E CA 55.81 - 15 E HA 4.45 - 15 E C 174.97 - 15 E CB 33.94 - 16 T N 119.11 - 16 T H 8.04 - 16 T CA 61.79 - 16 T C 173.22 - 16 T CB 69.96 - 17 F N 125.55 - 17 F H 8.57 - 17 F HA 4.32 - 17 F C 174.39 - 17 F CB 42.83 - 18 E N 119.43 - 18 E H 8.34 - 18 E CA 55.57 - 18 E HA 4.61 - 18 E C 178.69 - 18 E CB 30.85 - 19 F N 121.27 - 19 F H 8.10 - 19 F CA 59.74 - 19 F C 177.24 - 19 F CB 40.82 - 22 E CA 60.44 - 22 E C 179.19 - 22 E CB 29.36 - 23 I N 119.44 - 23 I H 7.50 - 23 I CA 64.15 - 23 I C 178.47 - 23 I CB 37.92 - 24 T N 118.12 - 24 T H 7.63 - 24 T CA 66.77 - 24 T C 177.88 - 24 T CB 67.87 - 25 Q N 121.53 - 25 Q H 7.90 - 25 Q CA 58.92 - 25 Q HA 3.95 - 25 Q C 179.09 - 25 Q CB 27.78 - 26 L N 123.22 - 26 L H 7.95 - 26 L CA 58.41 - 26 L C 178.92 - 26 L CB 40.36 - 27 M N 118.05 - 27 M H 8.49 - 27 M CA 60.86 - 27 M CB 32.66 - 28 S N 112.73 - 28 S H 7.79 - 28 S CA 61.66 - 28 S HA 4.06 - 28 S C 177.14 - 28 S CB 62.83 - 29 L N 122.36 - 29 L H 7.76 - 29 L CA 58.12 - 29 L HA 4.09 - 29 L C 181.01 - 29 L CB 41.55 - 30 I N 120.48 - 30 I H 8.34 - 30 I CA 64.40 - 30 I HA 3.59 - 30 I C 178.33 - 30 I CB 37.02 - 31 I N 119.16 - 31 I H 8.46 - 31 I CA 64.63 - 31 I HA 3.93 - 31 I C 177.75 - 31 I CB 37.84 - 37 N CA 52.14 - 37 N C 175.60 - 37 N CB 37.77 - 38 K N 118.39 - 38 K H 8.19 - 38 K CA 59.69 - 38 K C 177.29 - 38 K CB 32.02 - 39 E N 116.04 - 39 E H 8.52 - 39 E CA 58.39 - 39 E HA 4.07 - 39 E C 176.48 - 39 E CB 28.48 - 40 I N 114.04 - 40 I H 7.07 - 40 I CA 62.80 - 40 I HA 3.54 - 40 I C 177.39 - 40 I CB 37.82 - 41 F N 121.72 - 41 F H 8.14 - 41 F CA 59.62 - 41 F C 176.60 - 41 F CB 37.42 - 42 L N 123.83 - 42 L H 5.97 - 42 L CA 56.96 - 42 L HA 3.06 - 42 L C 178.80 - 42 L CB 40.28 - 43 R N 118.60 - 43 R H 6.50 - 43 R CA 58.77 - 43 R HA 3.60 - 43 R C 179.78 - 43 R CB 28.97 - 44 E N 117.36 - 44 E H 7.61 - 44 E CA 57.99 - 44 E HA 3.98 - 44 E C 180.05 - 44 E CB 28.20 - 45 L N 119.36 - 45 L H 8.03 - 45 L CA 57.71 - 45 L HA 4.08 - 45 L C 181.61 - 45 L CB 39.65 - 46 I N 123.49 - 46 I H 8.44 - 46 I CA 65.55 - 46 I HA 3.63 - 46 I C 178.29 - 46 I CB 36.14 - 47 S N 118.32 - 47 S H 8.21 - 47 S CA 62.18 - 47 S HA 4.22 - 47 S C 177.58 - 47 S CB 62.62 - 48 N N 120.14 - 48 N H 7.94 - 48 N CA 56.06 - 48 N HA 4.34 - 48 N C 178.56 - 48 N CB 38.00 - 49 A N 125.32 - 49 A H 7.80 - 49 A CA 54.95 - 49 A HA 4.10 - 49 A C 179.15 - 49 A CB 18.07 - 50 S N 113.17 - 50 S H 8.56 - 50 S CA 61.87 - 50 S C 177.25 - 50 S CB 63.19 - 51 D N 120.36 - 51 D H 8.17 - 51 D CA 57.67 - 51 D HA 4.36 - 51 D C 178.89 - 51 D CB 40.54 - 52 A N 123.33 - 52 A H 7.76 - 52 A CA 55.37 - 52 A HA 4.11 - 52 A C 182.52 - 52 A CB 18.46 - 53 L N 125.05 - 53 L H 8.28 - 53 L CA 57.92 - 53 L HA 3.83 - 53 L C 178.74 - 53 L CB 40.43 - 54 D N 121.34 - 54 D H 8.87 - 54 D CA 57.51 - 54 D C 179.88 - 54 D CB 39.59 - 55 K N 117.76 - 55 K H 7.95 - 55 K CA 60.37 - 55 K HA 4.12 - 55 K C 181.11 - 55 K CB 32.79 - 56 I N 119.07 - 56 I H 7.51 - 56 I CA 60.04 - 56 I HA 4.49 - 56 I C 176.91 - 56 I CB 38.01 - 57 R N 128.59 - 57 R H 8.64 - 57 R CA 60.22 - 57 R HA 3.87 - 57 R C 180.32 - 57 R CB 29.61 - 58 Y N 118.97 - 58 Y H 8.62 - 58 Y CA 61.28 - 58 Y HA 4.31 - 58 Y C 180.13 - 58 Y CB 37.52 - 59 K N 121.06 - 59 K H 7.90 - 59 K CA 59.42 - 59 K HA 4.03 - 59 K C 179.59 - 59 K CB 32.72 - 60 S N 113.98 - 60 S H 8.22 - 60 S CA 60.41 - 60 S HA 4.31 - 60 S C 175.57 - 60 S CB 63.46 - 61 L N 122.64 - 61 L H 7.36 - 61 L CA 57.52 - 61 L HA 4.12 - 61 L C 179.54 - 61 L CB 40.65 - 62 S N 110.42 - 62 S H 7.17 - 62 S CA 58.63 - 62 S HA 4.59 - 62 S C 175.01 - 62 S CB 63.99 - 63 D N 119.10 - 63 D H 7.43 - 63 D CA 51.81 - 63 D HA 5.06 - 63 D C 174.05 - 64 P CA 65.11 - 64 P C 179.96 - 64 P CB 31.62 - 65 K N 118.95 - 65 K H 8.05 - 65 K CA 58.67 - 65 K HA 4.07 - 65 K C 180.13 - 65 K CB 30.96 - 66 Q N 117.07 - 66 Q H 7.96 - 66 Q CA 57.25 - 66 Q HA 3.75 - 66 Q C 177.68 - 66 Q CB 27.25 - 67 L N 114.12 - 67 L H 7.22 - 67 L CA 55.12 - 67 L HA 4.22 - 67 L C 179.76 - 67 L CB 42.24 - 68 E N 117.37 - 68 E H 7.45 - 68 E CA 59.41 - 68 E HA 3.85 - 68 E C 177.62 - 68 E CB 29.36 - 69 T N 106.24 - 69 T H 7.04 - 69 T CA 62.49 - 69 T HA 3.91 - 69 T C 176.36 - 69 T CB 68.84 - 70 E N 115.54 - 70 E H 7.20 - 70 E CA 55.41 - 70 E HA 4.57 - 70 E C 173.04 - 70 E CB 29.31 - 71 P CA 64.87 - 71 P C 176.81 - 71 P CB 32.19 - 72 D N 118.22 - 72 D H 8.60 - 72 D CA 53.89 - 72 D HA 4.89 - 72 D C 176.10 - 72 D CB 42.23 - 73 L N 123.70 - 73 L H 8.32 - 73 L CA 53.88 - 73 L HA 4.22 - 73 L C 175.22 - 73 L CB 40.23 - 74 F N 120.79 - 74 F H 7.61 - 74 F CA 56.52 - 74 F HA 4.95 - 74 F C 172.25 - 74 F CB 41.76 - 75 I N 119.38 - 75 I H 8.19 - 75 I CA 60.36 - 75 I HA 4.92 - 75 I C 175.04 - 75 I CB 39.80 - 76 R N 129.46 - 76 R H 10.05 - 76 R CA 54.71 - 76 R HA 5.56 - 76 R C 175.72 - 76 R CB 34.21 - 77 I N 131.05 - 77 I H 9.07 - 77 I CA 60.52 - 77 I HA 5.05 - 77 I C 175.18 - 77 I CB 38.92 - 78 T N 122.80 - 78 T H 9.26 - 78 T CA 59.49 - 78 T HA 4.86 - 78 T C 173.32 - 78 T CB 71.16 - 79 P CA 62.40 - 79 P C 176.88 - 79 P CB 33.20 - 80 K N 122.96 - 80 K H 9.12 - 80 K CA 53.41 - 80 K HA 4.98 - 80 K C 176.26 - 80 K CB 31.56 - 81 P CA 66.02 - 81 P C 179.89 - 81 P CB 31.70 - 82 E N 119.27 - 82 E H 9.50 - 82 E CA 59.23 - 82 E HA 4.17 - 82 E C 178.11 - 82 E CB 28.10 - 83 Q N 116.40 - 83 Q H 7.28 - 83 Q CA 55.50 - 83 Q HA 4.46 - 83 Q C 175.03 - 83 Q CB 30.17 - 84 K N 115.94 - 84 K H 7.88 - 84 K CA 58.45 - 84 K HA 3.51 - 84 K C 174.32 - 84 K CB 29.22 - 85 V N 117.22 - 85 V H 7.15 - 85 V CA 58.92 - 85 V HA 5.08 - 85 V C 173.90 - 85 V CB 36.59 - 86 L N 127.07 - 86 L H 8.48 - 86 L CA 53.28 - 86 L HA 4.66 - 86 L C 175.25 - 86 L CB 46.15 - 87 E N 125.62 - 87 E H 8.12 - 87 E CA 54.39 - 87 E HA 5.72 - 87 E C 176.79 - 87 E CB 31.58 - 88 I N 123.35 - 88 I H 9.05 - 88 I CA 61.02 - 88 I HA 4.69 - 88 I C 175.01 - 88 I CB 39.89 - 89 R N 131.60 - 89 R H 9.77 - 89 R CA 52.95 - 89 R HA 5.81 - 89 R C 174.35 - 89 R CB 32.95 - 90 D N 122.85 - 90 D H 9.59 - 90 D CA 52.75 - 90 D HA 5.59 - 90 D C 177.36 - 90 D CB 46.80 - 91 S N 116.27 - 91 S H 7.47 - 91 S CA 54.89 - 91 S C 174.61 - 91 S CB 62.13 - 92 G N 110.63 - 92 G H 9.91 - 92 G CA 44.61 - 92 G C 172.96 - 93 I N 116.69 - 93 I H 6.88 - 93 I CA 62.95 - 93 I C 174.79 - 93 I CB 39.85 - 94 G N 106.89 - 94 G H 7.67 - 94 G CA 43.86 - 94 G HA2 3.14 - 94 G HA3 3.89 - 94 G C 172.82 - 95 M N 118.64 - 95 M H 8.15 - 95 M CA 54.64 - 95 M HA 4.89 - 95 M C 176.17 - 95 M CB 36.66 - 96 T N 114.32 - 96 T H 9.00 - 96 T CA 60.65 - 96 T C 174.47 - 96 T CB 70.25 - 97 K N 121.37 - 97 K H 8.80 - 97 K CA 61.26 - 97 K C 178.44 - 97 K CB 30.99 - 98 A N 117.07 - 98 A H 8.02 - 98 A CA 54.87 - 98 A C 181.22 - 98 A CB 17.96 - 99 E N 118.44 - 99 E H 7.64 - 99 E CA 59.13 - 99 E HA 3.79 - 99 E C 179.30 - 99 E CB 29.62 - 100 L N 122.39 - 100 L H 8.58 - 100 L CA 58.32 - 100 L C 178.72 - 100 L CB 41.87 - 101 I N 115.97 - 101 I H 7.44 - 101 I CA 65.50 - 101 I C 179.41 - 101 I CB 38.91 - 102 N N 116.89 - 102 N H 8.36 - 102 N CA 55.94 - 102 N HA 4.54 - 102 N CB 39.54 - 103 N N 118.07 - 103 N H 9.17 - 103 N CA 55.44 - 103 N C 177.40 - 104 L N 115.66 - 104 L H 6.84 - 104 L CA 54.80 - 104 L HA 4.16 - 104 L C 178.76 - 104 L CB 38.89 - 105 G N 104.42 - 105 G H 7.13 - 105 G CA 47.11 - 105 G C 174.96 - 112 T C 176.72 - 113 K N 122.12 - 113 K H 8.09 - 113 K CA 59.79 - 113 K C 179.18 - 113 K CB 31.98 - 114 A N 121.33 - 114 A H 7.89 - 114 A CA 54.88 - 114 A HA 4.15 - 114 A C 181.06 - 114 A CB 17.98 - 115 F N 120.87 - 115 F H 8.32 - 115 F CA 59.29 - 115 F CB 38.04 - 116 M N 118.08 - 116 M H 8.00 - 116 M CA 59.78 - 116 M C 180.05 - 116 M CB 32.04 - 117 E N 120.30 - 117 E H 8.10 - 117 E CA 59.28 - 117 E HA 3.90 - 117 E C 179.96 - 117 E CB 28.77 - 118 A N 124.78 - 118 A H 7.75 - 118 A CA 55.11 - 118 A HA 4.12 - 118 A C 181.69 - 118 A CB 17.12 - 119 L N 121.12 - 119 L H 8.32 - 119 L CA 57.72 - 119 L C 181.81 - 119 L CB 40.87 - 120 S N 116.54 - 120 S H 7.82 - 120 S CA 61.37 - 120 S HA 4.21 - 120 S C 175.20 - 120 S CB 62.97 - 121 A N 123.07 - 121 A H 7.39 - 121 A CA 51.80 - 121 A HA 4.51 - 121 A C 178.13 - 121 A CB 18.66 - 122 G N 106.84 - 122 G H 7.68 - 122 G CA 45.44 - 122 G HA2 3.72 - 122 G HA3 4.41 - 122 G C 175.47 - 123 A N 123.79 - 123 A H 8.03 - 123 A CA 52.34 - 123 A HA 4.35 - 123 A C 175.84 - 123 A CB 19.05 - 124 D N 118.83 - 124 D H 8.00 - 124 D CA 53.52 - 124 D HA 4.78 - 124 D C 177.91 - 124 D CB 44.05 - 125 V N 122.08 - 125 V H 8.02 - 125 V CA 64.94 - 125 V C 176.18 - 125 V CB 32.17 - 126 S N 114.72 - 126 S H 8.65 - 126 S CA 61.06 - 126 S C 176.51 - 126 S CB 62.85 - 127 M N 121.01 - 127 M H 8.05 - 127 M CA 56.51 - 127 M HA 4.54 - 127 M C 177.14 - 127 M CB 32.48 - 128 I N 120.22 - 128 I H 7.81 - 128 I CA 65.33 - 128 I C 176.09 - 128 I CB 36.93 - 129 G N 110.15 - 129 G H 7.93 - 129 G CA 46.77 - 129 G HA2 3.79 - 129 G HA3 4.18 - 129 G C 178.39 - 130 Q N 121.20 - 130 Q H 8.06 - 130 Q CA 57.34 - 130 Q HA 4.06 - 130 Q C 177.34 - 130 Q CB 27.56 - 131 F N 116.21 - 131 F H 7.36 - 131 F CA 58.10 - 131 F HA 4.52 - 131 F C 176.65 - 131 F CB 40.00 - 132 G N 106.59 - 132 G H 7.71 - 132 G CA 46.44 - 132 G HA2 4.03 - 132 G HA3 4.14 - 132 G C 175.56 - 133 V N 109.01 - 133 V H 6.69 - 133 V CA 59.78 - 133 V HA 4.95 - 133 V C 176.27 - 133 V CB 30.62 - 134 G N 109.09 - 134 G H 8.86 - 134 G CA 47.65 - 134 G C 176.08 - 135 F N 124.71 - 135 F H 9.03 - 135 F CA 61.37 - 135 F C 175.39 - 135 F CB 40.21 - 136 Y N 110.41 - 136 Y H 7.24 - 136 Y CA 61.17 - 136 Y C 177.23 - 136 Y CB 37.37 - 137 S N 114.66 - 137 S H 8.11 - 137 S CA 62.01 - 137 S HA 4.54 - 137 S C 176.42 - 137 S CB 62.87 - 138 L N 123.79 - 138 L H 7.61 - 138 L CA 58.20 - 138 L C 178.00 - 138 L CB 40.02 - 139 F N 118.96 - 139 F H 7.47 - 139 F CA 60.81 - 139 F HA 4.96 - 139 F C 176.13 - 139 F CB 37.24 - 140 L N 118.65 - 140 L H 8.08 - 140 L CA 57.57 - 140 L HA 4.28 - 140 L C 179.49 - 140 L CB 42.86 - 141 V N 104.57 - 141 V H 6.89 - 141 V CA 60.40 - 141 V HA 4.54 - 141 V C 173.42 - 141 V CB 32.97 - 142 A N 125.44 - 142 A H 7.74 - 142 A CA 51.01 - 142 A HA 5.04 - 142 A C 175.82 - 142 A CB 21.92 - 143 D N 118.08 - 143 D H 8.26 - 143 D CA 54.28 - 143 D HA 4.91 - 143 D C 176.16 - 143 D CB 42.21 - 144 R N 115.78 - 144 R H 7.56 - 144 R CA 55.09 - 144 R HA 5.06 - 144 R C 173.50 - 144 R CB 33.00 - 145 V N 122.38 - 145 V H 8.74 - 145 V CA 58.68 - 145 V HA 5.72 - 145 V C 174.10 - 145 V CB 34.83 - 146 Q N 123.92 - 146 Q H 8.93 - 146 Q CA 54.07 - 146 Q HA 5.65 - 146 Q C 175.14 - 146 Q CB 30.98 - 147 V N 126.24 - 147 V H 10.46 - 147 V CA 61.65 - 147 V HA 4.89 - 147 V C 174.92 - 147 V CB 32.42 - 148 I N 131.05 - 148 I H 9.61 - 148 I CA 60.04 - 148 I HA 5.18 - 148 I C 176.33 - 148 I CB 39.42 - 149 S N 120.20 - 149 S H 9.26 - 149 S CA 57.24 - 149 S HA 5.54 - 149 S C 172.29 - 149 S CB 67.06 - 150 K N 128.14 - 150 K H 9.37 - 150 K CA 53.92 - 150 K HA 4.82 - 150 K C 174.42 - 150 K CB 36.54 - 151 S N 124.12 - 151 S H 9.32 - 151 S CA 55.20 - 151 S HA 4.95 - 151 S C 177.34 - 151 S CB 63.54 - 152 N N 127.31 - 152 N H 10.39 - 152 N CA 55.42 - 152 N HA 4.38 - 152 N C 177.49 - 152 N CB 37.10 - 153 D N 116.96 - 153 D H 8.26 - 153 D CA 54.68 - 153 D C 175.31 - 153 D CB 41.95 - 154 D N 121.86 - 154 D H 8.03 - 154 D HA 5.03 - 154 D C 174.65 - 154 D CB 45.10 - 155 E N 117.08 - 155 E H 9.15 - 155 E CA 54.51 - 155 E HA 4.45 - 155 E C 174.68 - 155 E CB 30.97 - 156 Q N 120.43 - 156 Q H 8.41 - 156 Q CA 56.58 - 156 Q HA 5.13 - 156 Q C 176.28 - 156 Q CB 29.87 - 157 Y N 126.05 - 157 Y H 8.69 - 157 Y CA 58.86 - 157 Y HA 5.03 - 157 Y C 174.43 - 157 Y CB 45.75 - 158 I N 116.88 - 158 I H 9.21 - 158 I CA 60.35 - 158 I HA 5.15 - 158 I C 176.56 - 158 I CB 41.79 - 159 W N 135.44 - 159 W H 10.37 - 159 W CA 56.04 - 159 W HA 5.92 - 159 W C 176.13 - 159 W CB 34.70 - 160 E N 129.55 - 160 E H 9.06 - 160 E CA 55.39 - 160 E HA 5.66 - 160 E C 174.84 - 160 E CB 33.13 - 161 S N 116.71 - 161 S H 8.21 - 161 S CA 57.96 - 161 S HA 4.80 - 161 S C 174.00 - 161 S CB 67.71 - 162 N N 125.87 - 162 N H 8.57 - 162 N CA 52.56 - 162 N HA 5.33 - 162 N C 175.59 - 162 N CB 38.65 - 163 A N 118.38 - 163 A H 8.59 - 163 A CA 53.67 - 163 A HA 3.92 - 163 A C 177.21 - 163 A CB 16.69 - 164 G N 107.04 - 164 G H 8.11 - 164 G CA 45.29 - 164 G HA2 3.87 - 164 G HA3 4.29 - 164 G C 175.86 - 165 G N 106.55 - 165 G H 8.40 - 165 G CA 46.55 - 165 G HA2 4.22 - 165 G C 175.07 - 166 S N 115.58 - 166 S H 7.98 - 166 S CA 57.04 - 166 S HA 5.39 - 166 S C 172.84 - 166 S CB 66.91 - 167 F N 119.85 - 167 F H 8.77 - 167 F CA 55.32 - 167 F HA 5.20 - 167 F C 173.45 - 167 F CB 41.10 - 168 T N 110.74 - 168 T H 8.54 - 168 T CA 59.38 - 168 T HA 5.61 - 168 T C 175.39 - 168 T CB 72.31 - 169 V N 121.40 - 169 V H 9.06 - 169 V CA 61.80 - 169 V HA 5.54 - 169 V C 176.79 - 169 V CB 34.95 - 170 T N 125.49 - 170 T H 9.32 - 170 T CA 61.68 - 170 T HA 5.04 - 170 T C 174.06 - 170 T CB 72.10 - 171 L N 131.79 - 171 L H 9.00 - 171 L CA 56.99 - 171 L C 177.18 - 171 L CB 41.42 - 172 D N 127.65 - 172 D H 8.47 - 172 D CA 54.59 - 172 D HA 4.42 - 172 D C 177.75 - 172 D CB 42.50 - 173 E N 128.87 - 173 E H 8.80 - 173 E CA 55.38 - 173 E HA 4.70 - 173 E C 176.85 - 173 E CB 30.59 - 174 V N 115.64 - 174 V H 8.64 - 174 V CA 62.71 - 174 V HA 4.47 - 174 V C 176.77 - 174 V CB 34.72 - 175 N N 122.07 - 175 N H 9.89 - 175 N CA 54.31 - 175 N HA 4.81 - 175 N C 176.66 - 175 N CB 39.27 - 176 E N 121.16 - 176 E H 8.82 - 176 E CA 56.78 - 176 E HA 4.12 - 176 E C 176.24 - 176 E CB 29.25 - 177 R N 121.88 - 177 R H 8.63 - 177 R CA 55.01 - 177 R HA 4.41 - 177 R C 178.30 - 177 R CB 30.37 - 178 I N 123.88 - 178 I H 8.53 - 178 I CA 60.56 - 178 I HA 4.17 - 178 I C 176.88 - 178 I CB 39.39 - 179 G N 114.91 - 179 G H 8.38 - 179 G CA 47.89 - 179 G HA2 3.64 - 179 G C 175.00 - 180 R N 119.43 - 180 R H 7.33 - 180 R CA 57.06 - 180 R C 174.75 - 180 R CB 30.83 - 181 G N 116.94 - 181 G H 9.32 - 181 G CA 43.68 - 181 G C 172.49 - 182 T N 117.00 - 182 T H 7.85 - 182 T CA 61.85 - 182 T HA 5.34 - 182 T C 173.76 - 182 T CB 72.49 - 183 I N 125.88 - 183 I H 9.99 - 183 I CA 61.47 - 183 I HA 4.50 - 183 I C 175.25 - 183 I CB 41.47 - 184 L N 129.13 - 184 L H 9.13 - 184 L CA 53.91 - 184 L HA 4.90 - 184 L C 175.65 - 184 L CB 42.40 - 185 R N 125.89 - 185 R H 9.67 - 185 R CA 55.40 - 185 R HA 4.48 - 185 R C 173.66 - 185 R CB 31.05 - 186 L N 126.29 - 186 L H 8.83 - 186 L CA 54.73 - 186 L HA 4.44 - 186 L C 175.50 - 186 L CB 42.20 - 187 F N 124.46 - 187 F H 8.15 - 187 F CA 57.40 - 187 F HA 4.58 - 187 F C 175.71 - 187 F CB 36.49 - 188 L N 122.57 - 188 L H 7.75 - 188 L CA 55.68 - 188 L HA 4.34 - 188 L C 178.29 - 188 L CB 42.31 - 189 K N 120.77 - 189 K H 8.48 - 189 K CA 56.47 - 189 K HA 4.27 - 189 K C 178.90 - 189 K CB 34.40 - 190 D N 119.68 - 190 D H 8.66 - 190 D CA 57.43 - 190 D HA 4.31 - 190 D C 177.65 - 190 D CB 40.67 - 191 D N 114.66 - 191 D H 8.44 - 191 D CA 53.44 - 191 D HA 4.84 - 191 D C 177.86 - 191 D CB 39.53 - 192 Q N 120.55 - 192 Q H 8.02 - 192 Q CA 54.09 - 192 Q HA 4.96 - 192 Q C 176.24 - 192 Q CB 27.62 - 193 L N 115.80 - 193 L H 7.73 - 193 L CA 56.48 - 193 L HA 4.04 - 193 L C 180.43 - 193 L CB 38.57 - 194 E N 121.66 - 194 E H 8.70 - 194 E CA 58.30 - 194 E C 177.25 - 194 E CB 28.24 - 195 Y N 115.28 - 195 Y H 6.72 - 195 Y CA 60.36 - 195 Y HA 4.19 - 195 Y CB 36.85 - 196 L N 111.78 - 196 L H 7.36 - 196 L CA 54.07 - 196 L HA 4.37 - 196 L C 177.52 - 196 L CB 41.76 - 197 E N 118.36 - 197 E H 7.46 - 197 E CA 55.41 - 197 E HA 4.32 - 197 E C 177.59 - 197 E CB 29.59 - 198 E N 128.10 - 198 E H 9.06 - 198 E CA 60.82 - 198 E C 178.34 - 198 E CB 29.25 - 199 K N 117.48 - 199 K H 8.89 - 199 K CA 59.93 - 199 K HA 3.93 - 199 K C 179.37 - 199 K CB 31.78 - 200 R N 120.74 - 200 R H 6.91 - 200 R CA 57.25 - 200 R HA 4.22 - 200 R C 178.62 - 200 R CB 29.45 - 201 I N 119.35 - 201 I H 8.13 - 201 I CA 65.71 - 201 I HA 3.46 - 201 I C 178.87 - 201 I CB 37.66 - 202 K N 117.25 - 202 K H 8.47 - 202 K CA 60.60 - 202 K HA 3.79 - 202 K C 179.80 - 202 K CB 32.12 - 203 E N 120.34 - 203 E H 7.67 - 203 E CA 59.22 - 203 E HA 4.02 - 203 E C 179.56 - 203 E CB 29.31 - 204 V N 121.64 - 204 V H 8.03 - 204 V CA 66.78 - 204 V C 179.47 - 204 V CB 31.28 - 205 I N 120.52 - 205 I H 8.37 - 205 I CA 65.09 - 205 I HA 3.60 - 205 I C 178.83 - 205 I CB 37.41 - 211 F N 115.49 - 211 F H 8.03 - 211 F CA 57.01 - 211 F HA 4.66 - 211 F C 176.26 - 211 F CB 37.94 - 212 V N 123.25 - 212 V H 7.22 - 212 V CA 63.01 - 212 V HA 3.97 - 212 V C 176.80 - 212 V CB 32.07 - 213 A N 130.11 - 213 A H 8.93 - 213 A CA 53.05 - 213 A HA 4.09 - 213 A C 176.71 - 213 A CB 18.62 - 214 Y N 117.28 - 214 Y H 6.70 - 214 Y CA 55.82 - 214 Y C 172.51 - 214 Y CB 40.10 - 215 P CA 63.23 - 215 P C 175.70 - 216 I N 122.01 - 216 I H 7.99 - 216 I CA 60.38 - 216 I HA 4.67 - 216 I C 177.09 - 216 I CB 37.84 - 217 Q N 129.43 - 217 Q H 9.55 - 217 Q CA 55.44 - 217 Q HA 4.42 - 217 Q C 174.21 - 217 Q CB 29.05 - 218 L N 129.76 - 218 L H 7.72 - 218 L CA 56.98 - 218 L HA 4.70 - 218 L CB 44.13 - -S2 -10 0.609126768907 H -11 0.5404831423 G -12 0.51268010761 M -14 0.625233689348 S -15 0.67423986872 E -16 0.712916554002 T -17 0.750344080034 F -18 0.800474418836 E -19 0.831285195222 F -22 0.899104558206 NONE -23 0.902374137347 I -24 0.904434962483 T -25 0.898514155384 Q -26 0.896212054288 L -27 0.897540726101 M -28 0.898213335338 S -29 0.893990241905 L -30 0.884930639867 I -31 0.87810156874 I -37 0.767280053723 N -38 0.808874450079 K -39 0.840450665793 E -40 0.873679240541 I -41 0.894744882106 F -42 0.913506178002 L -43 0.918106966544 R -44 0.915969160009 E -45 0.909868521382 L -46 0.906187872274 I -47 0.895793645817 S -48 0.885200092191 N -49 0.880325078753 A -50 0.890297716422 S -51 0.90178006694 D -52 0.908162958783 A -53 0.908850816553 L -54 0.90733408122 D -55 0.904096486522 K -56 0.899218106082 I -57 0.901911832187 R -58 0.892373619407 Y -59 0.875552091942 K -60 0.837686374771 S -61 0.813636138381 L -62 0.793902613231 S -63 0.806397763356 D -64 0.82865177032 P -65 0.856639695217 K -66 0.870127017859 Q -67 0.874344589755 L -68 0.87434629762 E -69 0.848500917778 T -70 0.79937601547 E -71 0.754622133867 P -72 0.759369977436 D -73 0.79624600637 L -74 0.856855334894 F -75 0.885341971667 I -76 0.900055214369 R -77 0.882407515713 I -78 0.86047687423 T -79 0.850284483857 P -80 0.859869624634 K -81 0.867339988318 P -82 0.871881119643 E -83 0.880202660621 Q -84 0.899304156014 K -85 0.913162695504 V -86 0.904303492033 L -87 0.905861737792 E -88 0.904733281951 I -89 0.920292012858 R -90 0.910385081126 D -91 0.900779547722 S -92 0.882811172244 G -93 0.870830390929 I -94 0.847502481816 G -95 0.838578878495 M -96 0.84957999665 T -97 0.883371971407 K -98 0.903870848428 A -99 0.907187181726 E -100 0.897988237913 L -101 0.893527447408 I -102 0.878277395685 N -103 0.860792520019 N -104 0.844126966703 L -105 0.837054859533 G -112 0.857198946194 T -113 0.865966390038 K -114 0.877628805162 A -115 0.888040121172 F -116 0.901391565793 M -117 0.903925083318 E -118 0.893180197939 A -119 0.86530142665 L -120 0.824415317227 S -121 0.774979191437 A -122 0.751167612186 G -123 0.733159231401 A -124 0.754167831646 D -125 0.744028519745 V -126 0.765018309048 S -127 0.775248309092 M -128 0.817708737385 I -129 0.82599331216 G -130 0.801422155502 Q -131 0.798105943375 F -132 0.821222243309 G -133 0.876323460743 V -134 0.90121242544 G -135 0.904221317259 F -136 0.894479199867 Y -137 0.879838858598 S -138 0.865112190429 L -139 0.867259358726 F -140 0.879130011364 L -141 0.892434833345 V -142 0.889617819861 A -143 0.89338699135 D -144 0.906587603257 R -145 0.922673133159 V -146 0.920683852087 Q -147 0.913574767371 V -148 0.907499500253 I -149 0.911699981326 S -150 0.914440185014 K -151 0.909173062452 S -152 0.887197918526 N -153 0.849378857398 D -154 0.825922440032 D -155 0.818756058028 E -156 0.841755753912 Q -157 0.872068379462 Y -158 0.904655061109 I -159 0.91534552316 W -160 0.895413582401 E -161 0.850591909938 S -162 0.803965787105 N -163 0.771465822815 A -164 0.77007617888 G -165 0.802599675552 G -166 0.853588768861 S -167 0.895638552108 F -168 0.907721345057 T -169 0.89801219205 V -170 0.885407927835 T -171 0.869546340655 L -172 0.856292942043 D -173 0.82422636455 E -174 0.775493523583 V -175 0.736408831317 N -176 0.690143333378 E -177 0.698237260997 R -178 0.720590662523 I -179 0.798225449925 G -180 0.847326966836 R -181 0.877570696945 G -182 0.87363119674 T -183 0.861946400984 I -184 0.84953234427 L -185 0.817049092538 R -186 0.746825436837 L -187 0.679112294859 F -188 0.690499529552 L -189 0.748014140372 K -190 0.838600212615 D -191 0.852192845264 D -192 0.859696420126 Q -193 0.862337153933 L -194 0.863415980074 E -195 0.850884180966 Y -196 0.844076910072 L -197 0.85287319399 E -198 0.875879726539 E -199 0.891267190369 K -200 0.899824620279 R -201 0.909623500944 I -202 0.917346964937 K -203 0.919238022435 E -204 0.915994869575 V -205 0.913948844692 I -211 0.698864965678 F -212 0.694014446883 V -213 0.708104689068 A -214 0.721484013048 Y -215 0.720901385393 P -216 0.699416855907 I -217 0.690338255897 Q -218 0.68224263907 L - -pH -5.00 diff --git a/train_model/shifts/interleukin5.tab b/train_model/shifts/interleukin5.tab deleted file mode 100644 index 268a946..0000000 --- a/train_model/shifts/interleukin5.tab +++ /dev/null @@ -1,713 +0,0 @@ -REMARK SHIFT outlier: 44 C CA, SPARTA prediction error -7.5532 ppm -REMARK SHIFT outlier: 44 C CB, SPARTA prediction error 9.2074 ppm -REMARK SHIFT outlier: 86 C CB, SPARTA prediction error 9.5451 ppm - -DATA SEQUENCE MPTEIPTSAL VKETLALLST HRTLLIANET LRIPVPVHKN HQLcTEEIFQ -DATA SEQUENCE GIGTLESQTV QGGTVERLFK NLSLIKKYID GQKKKcGEER RRVNQFLDYL -DATA SEQUENCE QEFLGVMNTE WIIES - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %-4s %8.2f - - 4 E HA 4.84 - 4 E H 8.01 - 4 E CA 57.52 - 4 E CB 29.76 - 4 E N 122.05 - 5 I HA 4.25 - 5 I H 8.24 - 5 I CA 60.87 - 5 I CB 38.46 - 5 I N 123.12 - 6 P HA 4.45 - 6 P CA 59.59 - 6 P CB 32.25 - 7 T HA 3.92 - 7 T H 8.02 - 7 T C 175.65 - 7 T CA 64.86 - 7 T N 122.47 - 8 S HA 4.09 - 8 S H 8.77 - 8 S C 176.68 - 8 S CA 60.67 - 8 S CB 62.16 - 8 S N 116.20 - 9 A HA 4.17 - 9 A H 7.53 - 9 A C 179.94 - 9 A CA 54.70 - 9 A CB 17.91 - 9 A N 125.06 - 10 L HA 3.84 - 10 L H 7.95 - 10 L C 181.06 - 10 L CA 57.69 - 10 L CB 42.27 - 10 L N 121.60 - 11 V HA 3.37 - 11 V H 8.56 - 11 V C 177.24 - 11 V CA 68.13 - 11 V CB 31.33 - 11 V N 123.98 - 12 K HA 3.94 - 12 K H 8.02 - 12 K C 179.84 - 12 K CA 60.67 - 12 K CB 32.33 - 12 K N 120.41 - 13 E HA 4.19 - 13 E H 8.45 - 13 E C 178.64 - 13 E CA 59.18 - 13 E CB 29.84 - 13 E N 120.09 - 14 T HA 4.37 - 14 T H 8.16 - 14 T C 175.65 - 14 T CA 68.63 - 14 T CB 67.63 - 14 T N 117.28 - 15 L HA 3.94 - 15 L H 8.45 - 15 L C 179.29 - 15 L CA 58.68 - 15 L CB 41.77 - 15 L N 122.47 - 16 A HA 4.28 - 16 A H 7.66 - 16 A C 181.06 - 16 A CA 55.20 - 16 A CB 17.41 - 16 A N 123.11 - 17 L HA 4.16 - 17 L H 8.47 - 17 L C 179.19 - 17 L CA 57.69 - 17 L CB 44.26 - 17 L N 120.52 - 18 L HA 3.91 - 18 L H 8.58 - 18 L C 178.07 - 18 L CA 58.18 - 18 L CB 41.77 - 18 L N 121.60 - 19 S HA 4.35 - 19 S H 7.56 - 19 S C 177.79 - 19 S CA 61.66 - 19 S CB 62.66 - 19 S N 112.10 - 20 T HA 4.00 - 20 T H 8.30 - 20 T C 176.12 - 20 T CA 66.14 - 20 T CB 69.12 - 20 T N 117.28 - 21 H HA 5.06 - 21 H H 7.97 - 21 H C 174.81 - 21 H CA 56.69 - 21 H CB 29.84 - 21 H N 116.42 - 22 R HA 3.81 - 22 R H 7.44 - 22 R C 177.14 - 22 R CA 61.17 - 22 R CB 29.84 - 22 R N 122.90 - 23 T HA 4.33 - 23 T H 8.44 - 23 T C 176.58 - 23 T CA 66.14 - 23 T CB 68.13 - 23 T N 110.80 - 24 L HA 4.26 - 24 L H 8.11 - 24 L C 179.18 - 24 L CA 58.18 - 24 L CB 42.27 - 24 L N 122.68 - 25 L HA 4.26 - 25 L H 7.98 - 25 L C 178.45 - 25 L CA 57.19 - 25 L CB 42.77 - 25 L N 118.16 - 26 I HA 4.28 - 26 I H 7.92 - 26 I C 176.30 - 26 I CA 62.16 - 26 I CB 37.80 - 26 I N 110.37 - 30 T HA 4.31 - 30 T H 8.19 - 30 T C 175.09 - 30 T CA 62.66 - 30 T CB 69.62 - 30 T N 109.94 - 31 L HA 4.26 - 31 L H 7.17 - 31 L C 176.68 - 31 L CA 55.70 - 31 L CB 42.77 - 31 L N 123.98 - 32 R HA 4.93 - 32 R H 8.30 - 32 R C 174.91 - 32 R CA 53.21 - 32 R CB 32.82 - 32 R N 124.84 - 33 I HA 4.58 - 33 I H 9.03 - 33 I CA 57.69 - 33 I CB 42.77 - 33 I N 122.68 - 34 P HA 4.83 - 34 P C 175.56 - 34 P CA 63.40 - 34 P CB 31.50 - 35 V HA 4.50 - 35 V H 8.19 - 35 V CA 58.18 - 35 V CB 35.81 - 35 V N 122.25 - 36 P HA 4.50 - 36 P C 176.49 - 36 P CA 62.16 - 36 P CB 33.33 - 37 V HA 4.31 - 37 V H 6.91 - 37 V C 174.72 - 37 V CA 61.17 - 37 V CB 31.33 - 37 V N 112.57 - 38 H HA 5.03 - 38 H H 6.58 - 38 H C 174.81 - 38 H CA 53.21 - 38 H CB 33.82 - 38 H N 115.56 - 39 K HA 4.06 - 39 K H 8.80 - 39 K C 175.65 - 39 K CA 54.70 - 39 K CB 31.32 - 39 K N 118.15 - 40 N HA 5.19 - 40 N H 10.19 - 40 N C 174.60 - 40 N CA 51.72 - 40 N CB 36.60 - 40 N N 124.63 - 41 H HA 4.31 - 41 H H 7.67 - 41 H C 178.82 - 41 H CA 60.67 - 41 H CB 32.32 - 41 H N 117.72 - 42 Q HA 4.09 - 42 Q H 8.98 - 42 Q C 177.42 - 42 Q CA 58.68 - 42 Q CB 28.85 - 42 Q N 112.32 - 43 L HA 4.50 - 43 L H 7.83 - 43 L C 177.98 - 43 L CA 56.19 - 43 L CB 43.76 - 43 L N 117.72 - 44 C HA 5.72 - 44 C H 7.78 - 44 C C 175.93 - 44 C N 113.18 - 45 T HA 4.44 - 45 T H 7.69 - 45 T C 176.02 - 45 T CA 68.13 - 45 T CB 68.13 - 45 T N 113.18 - 46 E HA 4.22 - 46 E H 9.06 - 46 E C 179.29 - 46 E CA 60.17 - 46 E CB 28.85 - 46 E N 121.60 - 47 E HA 4.00 - 47 E H 9.19 - 47 E C 180.50 - 47 E CA 61.66 - 47 E CB 28.35 - 47 E N 121.82 - 48 I HA 3.91 - 48 I H 8.55 - 48 I C 178.17 - 48 I CA 65.64 - 48 I CB 37.80 - 48 I N 122.25 - 49 F HA 4.45 - 49 F H 8.30 - 49 F C 179.66 - 49 F CA 63.16 - 49 F CB 37.30 - 49 F N 116.85 - 50 Q HA 4.31 - 50 Q H 8.66 - 50 Q C 179.38 - 50 Q CA 59.18 - 50 Q CB 27.85 - 50 Q N 124.84 - 51 G HA2 3.64 - 51 G H 8.14 - 51 G HA3 3.51 - 51 G C 175.74 - 51 G CA 47.74 - 51 G N 110.37 - 52 I HA 3.72 - 52 I H 8.22 - 52 I C 177.33 - 52 I CA 66.14 - 52 I CB 38.29 - 52 I N 121.82 - 53 G HA2 4.05 - 53 G H 8.14 - 53 G HA3 4.05 - 53 G C 177.24 - 53 G CA 46.74 - 53 G N 107.78 - 54 T HA 4.31 - 54 T H 8.22 - 54 T C 175.93 - 54 T CA 66.14 - 54 T CB 68.13 - 54 T N 121.60 - 55 L HA 3.94 - 55 L H 7.53 - 55 L C 179.10 - 55 L CA 57.69 - 55 L CB 42.27 - 55 L N 122.03 - 56 E HA 2.64 - 56 E H 9.11 - 56 E C 178.45 - 56 E CA 59.68 - 56 E CB 29.24 - 56 E N 122.90 - 57 S HA 4.25 - 57 S H 7.67 - 57 S C 175.18 - 57 S CA 60.17 - 57 S CB 63.65 - 57 S N 111.67 - 58 Q HA 4.53 - 58 Q H 7.37 - 58 Q C 175.28 - 58 Q CA 55.20 - 58 Q CB 29.34 - 58 Q N 117.72 - 59 T HA 4.55 - 59 T H 7.41 - 59 T C 173.88 - 59 T CA 62.16 - 59 T CB 70.19 - 59 T N 117.07 - 60 V HA 4.01 - 60 V H 8.44 - 60 V C 176.12 - 60 V CA 63.15 - 60 V CB 31.33 - 60 V N 126.57 - 61 Q HA 4.32 - 61 Q H 8.47 - 61 Q C 176.02 - 61 Q CA 55.70 - 61 Q CB 28.85 - 61 Q N 125.27 - 62 G HA2 4.12 - 62 G H 7.92 - 62 G HA3 4.12 - 62 G C 174.44 - 62 G CA 44.76 - 62 G N 109.51 - 63 G HA2 4.40 - 63 G H 8.72 - 63 G HA3 3.65 - 63 G C 175.46 - 63 G CA 45.75 - 63 G N 109.73 - 64 T HA 4.59 - 64 T H 8.02 - 64 T C 176.40 - 64 T CA 64.15 - 64 T CB 68.62 - 64 T N 122.66 - 65 V HA 3.34 - 65 V H 8.02 - 65 V C 176.68 - 65 V CA 65.15 - 65 V CB 31.33 - 65 V N 122.25 - 66 E HA 4.40 - 66 E H 7.66 - 66 E C 178.73 - 66 E CA 59.18 - 66 E CB 29.34 - 66 E N 120.95 - 67 R HA 4.03 - 67 R H 7.56 - 67 R C 177.79 - 67 R CA 58.68 - 67 R CB 29.80 - 67 R N 119.01 - 68 L HA 3.94 - 68 L H 7.45 - 68 L C 178.73 - 68 L CA 58.68 - 68 L CB 40.28 - 68 L N 119.23 - 69 F HA 4.38 - 69 F H 7.41 - 69 F C 179.19 - 69 F CA 63.16 - 69 F CB 37.80 - 69 F N 116.20 - 70 K HA 4.31 - 70 K H 8.84 - 70 K C 180.03 - 70 K CA 59.68 - 70 K CB 31.83 - 70 K N 124.19 - 71 N HA 4.41 - 71 N H 8.72 - 71 N C 178.91 - 71 N CA 55.70 - 71 N CB 37.30 - 71 N N 122.47 - 72 L HA 4.31 - 72 L H 8.37 - 72 L C 178.73 - 72 L CA 58.68 - 72 L CB 41.28 - 72 L N 119.44 - 73 S HA 4.50 - 73 S H 8.28 - 73 S C 177.24 - 73 S CA 61.17 - 73 S CB 62.66 - 73 S N 117.28 - 74 L HA 4.26 - 74 L H 7.95 - 74 L C 180.31 - 74 L CA 58.18 - 74 L CB 41.77 - 74 L N 125.27 - 75 I HA 3.70 - 75 I H 8.39 - 75 I C 177.42 - 75 I CA 66.14 - 75 I CB 37.80 - 75 I N 123.11 - 76 K HA 3.25 - 76 K H 8.39 - 76 K C 177.61 - 76 K CA 59.18 - 76 K CB 31.33 - 76 K N 122.25 - 77 K HA 4.12 - 77 K H 7.78 - 77 K C 179.94 - 77 K CA 59.68 - 77 K CB 31.83 - 77 K N 118.58 - 78 Y HA 4.40 - 78 Y H 7.94 - 78 Y C 178.45 - 78 Y CA 61.17 - 78 Y CB 37.30 - 78 Y N 122.03 - 79 I HA 3.44 - 79 I H 8.55 - 79 I C 177.79 - 79 I CA 65.64 - 79 I CB 37.30 - 79 I N 123.11 - 80 D HA 4.45 - 80 D H 9.28 - 80 D C 180.12 - 80 D CA 57.19 - 80 D CB 39.29 - 80 D N 122.03 - 81 G HA2 4.26 - 81 G H 8.11 - 81 G HA3 4.08 - 81 G C 176.77 - 81 G CA 46.75 - 81 G N 109.08 - 82 Q HA 3.91 - 82 Q H 7.91 - 82 Q C 179.66 - 82 Q CA 58.68 - 82 Q CB 28.35 - 82 Q N 122.25 - 83 K HA 4.44 - 83 K H 8.89 - 83 K C 180.87 - 83 K CA 59.18 - 83 K CB 31.83 - 83 K N 123.11 - 84 K HA 4.15 - 84 K H 8.06 - 84 K C 177.61 - 84 K CA 59.18 - 84 K CB 31.83 - 84 K N 122.25 - 85 K HA 4.31 - 85 K H 7.41 - 85 K C 177.89 - 85 K CA 57.19 - 85 K CB 32.82 - 85 K N 116.20 - 86 C HA 4.18 - 86 C H 8.06 - 86 C C 173.97 - 86 C CA 57.69 - 86 C N 119.23 - 87 G HA2 4.40 - 87 G H 7.44 - 87 G HA3 3.56 - 87 G C 173.88 - 87 G CA 45.26 - 87 G N 102.17 - 88 E HA 4.22 - 88 E H 7.06 - 88 E C 176.12 - 88 E CA 58.68 - 88 E CB 31.83 - 88 E N 120.52 - 89 E HA 4.55 - 89 E H 8.83 - 89 E C 174.81 - 89 E CA 55.70 - 89 E CB 30.83 - 89 E N 119.87 - 90 R HA 4.40 - 90 R H 8.53 - 90 R C 176.12 - 90 R CA 55.20 - 90 R CB 30.83 - 90 R N 122.47 - 91 R HA 4.91 - 91 R H 8.52 - 91 R C 175.00 - 91 R CA 53.21 - 91 R CB 34.32 - 91 R N 123.11 - 92 R HA 4.46 - 92 R H 8.36 - 92 R C 177.79 - 92 R CA 56.69 - 92 R CB 31.33 - 92 R N 117.49 - 93 V HA 3.56 - 93 V H 9.09 - 93 V C 177.33 - 93 V CA 67.13 - 93 V CB 32.25 - 93 V N 120.31 - 94 N HA 4.12 - 94 N H 9.22 - 94 N C 176.02 - 94 N CA 57.69 - 94 N CB 36.30 - 94 N N 116.20 - 95 Q HA 4.31 - 95 Q H 7.16 - 95 Q C 179.38 - 95 Q CA 58.56 - 95 Q CB 28.35 - 95 Q N 117.28 - 96 F HA 4.36 - 96 F H 7.91 - 96 F C 176.40 - 96 F CA 62.16 - 96 F CB 38.79 - 96 F N 122.47 - 97 L HA 3.84 - 97 L H 8.92 - 97 L C 176.96 - 97 L CA 57.69 - 97 L CB 40.28 - 97 L N 119.01 - 98 D HA 4.40 - 98 D H 7.89 - 98 D C 178.26 - 98 D CA 57.69 - 98 D CB 39.29 - 98 D N 120.31 - 99 Y HA 4.06 - 99 Y H 7.62 - 99 Y C 177.61 - 99 Y CA 62.16 - 99 Y CB 39.29 - 99 Y N 123.55 - 100 L HA 3.84 - 100 L H 8.70 - 100 L C 178.07 - 100 L CA 57.69 - 100 L CB 41.28 - 100 L N 120.52 - 101 Q HA 3.70 - 101 Q H 8.45 - 101 Q C 178.63 - 101 Q CA 59.68 - 101 Q CB 28.35 - 101 Q N 118.16 - 102 E HA 3.94 - 102 E H 7.55 - 102 E C 178.35 - 102 E CA 59.18 - 102 E CB 29.84 - 102 E N 121.39 - 103 F HA 3.47 - 103 F H 8.39 - 103 F C 176.58 - 103 F CA 59.68 - 103 F CB 38.79 - 103 F N 120.74 - 104 L HA 3.62 - 104 L H 8.45 - 104 L C 178.35 - 104 L CA 57.69 - 104 L CB 41.77 - 104 L N 118.36 - 105 G HA2 3.84 - 105 G H 7.81 - 105 G HA3 3.92 - 105 G C 178.73 - 105 G CA 46.75 - 105 G N 105.62 - 113 I HA 4.25 - 113 I H 8.25 - 113 I C 173.88 - 113 I CA 60.67 - 113 I CB 39.28 - 113 I N 126.79 - 114 E HA 4.47 - 114 E H 8.45 - 114 E C 175.84 - 114 E CA 56.69 - 114 E CB 30.34 - 114 E N 126.35 - 115 S HA 4.36 - 115 S H 8.30 - 115 S CA 58.58 - 115 S N 123.33 - -S2 -4 0.745779293185 E -5 0.771239162905 I -6 0.819671079029 P -7 0.854932762694 T -8 0.869814525741 S -9 0.879174104536 A -10 0.894669116466 L -11 0.908279916895 V -12 0.909485426112 K -13 0.899312120179 E -14 0.892978426492 T -15 0.880414245138 L -16 0.867087879165 A -17 0.854934259514 L -18 0.858747113196 L -19 0.865387242733 S -20 0.872057616124 T -21 0.869455306817 H -22 0.871927262534 R -23 0.855854620441 T -24 0.825612643317 L -25 0.788305298022 L -26 0.760138646335 I -30 0.602874939017 T -31 0.678380123009 L -32 0.805681965023 R -33 0.826993863754 I -34 0.81348776549 P -35 0.807550577173 V -36 0.817704100572 P -37 0.843243006073 V -38 0.856363016974 H -39 0.872688768378 K -40 0.888379993225 N -41 0.8984069143 H -42 0.894752508716 Q -43 0.890190469018 L -44 0.898511881784 C -45 0.909737334942 T -46 0.917462525368 E -47 0.920309298652 E -48 0.915156603235 I -49 0.908902774462 F -50 0.889132461064 Q -51 0.871182331344 G -52 0.861627440816 I -53 0.860420671988 G -54 0.881628686746 T -55 0.893374446828 L -56 0.902806491645 E -57 0.846857252181 S -58 0.780398129291 Q -59 0.679187764914 T -60 0.597234576093 V -61 0.572807269987 Q -62 0.625879005586 G -63 0.735841240746 G -64 0.830212616033 T -65 0.861064126262 V -66 0.875050780476 E -67 0.884370153535 R -68 0.897397126192 L -69 0.906768648799 F -70 0.896380815232 K -71 0.88150002369 N -72 0.858253131787 L -73 0.856258663116 S -74 0.864259238711 L -75 0.886233370553 I -76 0.89540806444 K -77 0.896602007154 K -78 0.896967207607 Y -79 0.897781778376 I -80 0.899260361397 D -81 0.889491424845 G -82 0.882369922313 Q -83 0.86068050524 K -84 0.82798070323 K -85 0.800811480778 K -86 0.79012226974 C -87 0.790181731649 G -88 0.755652706506 E -89 0.745074010168 E -90 0.742659311655 R -91 0.799070726779 R -92 0.838877273267 R -93 0.886793025265 V -94 0.897097026928 N -95 0.891177681317 Q -96 0.881413431636 F -97 0.880178143222 L -98 0.888402598365 D -99 0.8923290818 Y -100 0.891552979846 L -101 0.893423765747 Q -102 0.89114617159 E -103 0.882127147619 F -104 0.872183943239 L -105 0.868361975796 G -113 0.737406586282 I -114 0.636263334266 E -115 0.59169788477 S - -pH -5.00 diff --git a/train_model/shifts/interleukin_1beta.tab b/train_model/shifts/interleukin_1beta.tab deleted file mode 100644 index be516e4..0000000 --- a/train_model/shifts/interleukin_1beta.tab +++ /dev/null @@ -1,755 +0,0 @@ -REMARK GDB System Tue Apr Tue Apr 17 01:20:51 2001 (2001.107.01.20) -REMARK Table Adjusted Chemical Shifts, File /u/delaglio/talos/shifts/interleukin_1beta.tab, ID 3 -REMARK 4 Variables, 487 Entries -REMARK # 0.50ppm subtracted from CA/CB shifts (after Xplor predict.)! -REMARK # Missing carbonyls! -REMARK # different HA shifts in the 2 BMRB files! -REMARK # PDB starts with residue 3 VAL -REMARK # 1 A CA 49.76 -REMARK # 1 A HA 4.17 -REMARK # 1 A CB 16.73 -REMARK # 2 P HA 4.5 -REMARK # 2 P CA 61.92 -REMARK # 2 P CB 31.19 -REMARK # removed because of high B factor: -REMARK # 22 G HA2 3.97 -REMARK # 22 G HA3 4.12 -REMARK # 22 G N 111.7 -REMARK # 22 G CA 43.35 -REMARK # 23 P HA 4.02 -REMARK # 23 P CA 63.08 -REMARK # 23 P CB 30.7 -REMARK # 33 G HA2 3.77 -REMARK # 33 G HA3 3.99 -REMARK # 33 G N 109.5 -REMARK # 33 G CA 45.83 -REMARK # 34 Q HA 4.27 -REMARK # 34 Q N 121.7 -REMARK # 34 Q CA 56.01 -REMARK # 34 Q CB 27.08 -REMARK # 35 D HA 4.75 -REMARK # 35 D N 119 -REMARK # 35 D CA 54.03 -REMARK # 35 D CB 39.9 -REMARK # 36 M HA 4.21 -REMARK # 36 M N 118.3 -REMARK # 36 M CA 56.34 -REMARK # 36 M CB 30.86 -REMARK # 37 E HA 4.22 -REMARK # 37 E N 117.6 -REMARK # 37 E CA 56.66 -REMARK # 37 E CB 28.07 -REMARK # 49 G HA3 4.12 -REMARK # 49 G N 111.6 -REMARK # 49 G CA 44.01 -REMARK # 50 E HA 4.35 -REMARK # 50 E N 121.3 -REMARK # 50 E CA 55.35 -REMARK # 50 E CB 28.72 -REMARK # 51 E HA 4.5 -REMARK # 51 E N 122.6 -REMARK # 51 E CA 55.02 -REMARK # 51 E CB 29.71 -REMARK # 53 N HA 4.6 -REMARK # 53 N N 119.7 -REMARK # 53 N CA 53.37 -REMARK # 53 N CB 37.27 -REMARK # 54 D HA 4.59 -REMARK # 54 D N 116.2 -REMARK # 54 D CA 53.37 -REMARK # 54 D CB 39.57 -REMARK # 52 S HA 4.63 -REMARK # 52 S N 116.8 -REMARK # 52 S CA 56.34 -REMARK # 52 S CB 63.24 -REMARK # 75 D HA 4.15 -REMARK # 75 D N 127.5 -REMARK # 75 D CA 54.69 -REMARK # 75 D CB 38.25 -REMARK # 76 D HA 4.07 -REMARK # 76 D N 109.9 -REMARK # 76 D CA 54.53 -REMARK # 76 D CB 39.08 -REMARK # 77 K HA 4.66 -REMARK # 77 K N 119.8 -REMARK # 77 K CA 52.06 -REMARK # 77 K CB 33.49 -REMARK # 106 I N 125.6 -REMARK # 106 I CA 58.14 -REMARK # 106 I HA 4.33 -REMARK # 106 I CB 39.41 -REMARK # 107 N N 126.4 -REMARK # 107 N CA 53.37 -REMARK # 107 N HA 4.27 -REMARK # 107 N CB 35.95 -REMARK # 108 N N 110.7 -REMARK # 108 N CA 53.71 -REMARK # 108 N HA 4.38 -REMARK # 108 N CB 36.61 -REMARK # 137 T CA 59.13 -REMARK # 137 T CB 69.65 -REMARK # 137 T HA 4.31 -REMARK # 137 T N 112.1 -REMARK # 138 K CA 55.02 -REMARK # 138 K CB 31.85 -REMARK # 138 K HA 4.29 -REMARK # 138 K N 124.4 -REMARK # 139 G CA 44.5 -REMARK # 139 G HA2 4.02 -REMARK # 139 G HA3 3.83 -REMARK # 139 G N 111.5 -REMARK # 140 G CA 43.85 -REMARK # 140 G HA2 4.2 -REMARK # 140 G HA3 3.78 -REMARK # 140 G N 109 -REMARK # 141 Q CA 55.35 -REMARK # 141 Q CB 28.39 -REMARK # 141 Q HA 4.29 -REMARK # 141 Q N 119.7 -REMARK # 142 D CA 53.05 -REMARK # 142 D CB 40.56 -REMARK # 142 D HA 4.93 -REMARK # 142 D N 119.6 -REMARK # 152 S CA 57.32 -REMARK # 152 S CB 62.91 -REMARK # 152 S HA 4.48 -REMARK # 152 S N 119.4 -REMARK # 153 S CA 58.64 -REMARK # 153 S CB 63.9 -REMARK # 153 S HA 4.31 -REMARK # 153 S N 122.5 -REMARK # INTERLEUKIN-1beta -REMARK # _BMRB_accession_number 1061 -REMARK # _BMRB_accession_number 434 -REMARK # missing C' shifts in BMRB -REMARK Adjusted CA CB by adding 0.70 2001.107.01.20 - -DATA DB_NAME dbase -DATA TAB_NAME Adjusted Chemical Shifts -DATA TAB_ID 3 -DATA FIRST_RESID 1 -DATA SEQUENCE APVRSLNCTL RDSQQKSLVM SGPYELKALH LQGQDMEQQV VFSMSFVQGE -DATA SEQUENCE ESNDKIPVAL GLKEKNLYLS CVLKDDKPTL QLESVDPKNY PKKKMEKRFV -DATA SEQUENCE FNKIEINNKL EFESAQFPNW YISTSQAENM PVFLGGTKGG QDITDFTMQF -DATA SEQUENCE VSS - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 V N 120.116 - 3 V CA 61.150 - 3 V HA 4.356 - 3 V CB 32.880 - 4 R HA 4.566 - 4 R N 128.016 - 4 R CA 55.890 - 4 R CB 30.910 - 5 S HA 5.776 - 5 S N 119.316 - 5 S CA 56.540 - 5 S CB 65.750 - 6 L HA 4.886 - 6 L N 123.416 - 6 L CA 53.590 - 6 L CB 45.200 - 7 N HA 6.356 - 7 N N 121.916 - 7 N CA 51.450 - 7 N CB 39.120 - 8 C HA 5.866 - 8 C N 118.816 - 8 C CA 55.390 - 8 C CB 32.550 - 9 T HA 5.166 - 9 T N 110.516 - 9 T CA 59.500 - 9 T CB 71.670 - 10 L HA 5.556 - 10 L N 121.716 - 10 L CA 53.260 - 10 L CB 46.510 - 11 R HA 5.386 - 11 R N 120.616 - 11 R CA 53.740 - 11 R CB 34.350 - 12 D HA 4.756 - 12 D N 122.216 - 12 D CA 52.930 - 12 D CB 40.600 - 13 S HA 4.096 - 13 S N 115.416 - 13 S CA 59.990 - 13 S CB 61.810 - 14 Q HA 4.656 - 14 Q CB 28.110 - 14 Q N 121.416 - 14 Q CA 54.570 - 15 Q CA 56.880 - 15 Q HA 3.656 - 15 Q CB 24.820 - 15 Q N 112.616 - 16 K CA 58.520 - 16 K HA 3.766 - 16 K CB 30.120 - 16 K N 121.216 - 17 S CA 58.670 - 17 S HA 5.016 - 17 S CB 65.250 - 17 S N 120.516 - 18 L CA 54.080 - 18 L HA 5.486 - 18 L CB 42.240 - 18 L N 123.416 - 19 V CA 58.660 - 19 V HA 4.786 - 19 V CB 35.800 - 19 V N 116.516 - 20 M N 121.916 - 20 M CA 55.060 - 20 M HA 5.006 - 20 M CB 32.050 - 21 S HA 4.626 - 21 S N 121.016 - 21 S CA 56.380 - 21 S CB 62.790 - 24 Y HA 4.886 - 24 Y N 111.616 - 24 Y CA 55.560 - 24 Y CB 38.960 - 25 E HA 4.776 - 25 E N 120.316 - 25 E CA 55.390 - 25 E CB 34.030 - 26 L HA 5.346 - 26 L N 124.016 - 26 L CA 52.760 - 26 L CB 45.200 - 27 K HA 5.246 - 27 K N 120.816 - 27 K CA 54.730 - 27 K CB 37.150 - 28 A HA 6.266 - 28 A N 119.916 - 28 A CA 50.150 - 28 A CB 21.530 - 29 L HA 4.976 - 29 L N 126.616 - 29 L CA 55.060 - 29 L CB 44.060 - 30 H HA 4.796 - 30 H N 123.016 - 30 H CA 59.010 - 30 H CB 27.450 - 31 L HA 4.776 - 31 L N 127.016 - 31 L CA 53.260 - 31 L CB 44.540 - 32 Q HA 4.636 - 32 Q N 121.216 - 32 Q CA 54.410 - 32 Q CB 30.400 - 38 Q HA 4.316 - 38 Q N 118.016 - 38 Q CA 55.720 - 38 Q CB 29.260 - 39 Q HA 4.526 - 39 Q N 118.316 - 39 Q CA 56.050 - 39 Q CB 29.420 - 40 V HA 3.886 - 40 V N 123.716 - 40 V CA 61.800 - 40 V CB 32.200 - 41 V HA 4.346 - 41 V N 124.916 - 41 V CA 61.500 - 41 V CB 32.550 - 42 F HA 5.146 - 42 F N 128.316 - 42 F CA 56.880 - 42 F CB 40.760 - 43 S HA 5.266 - 43 S N 116.616 - 43 S CA 56.050 - 43 S CB 63.280 - 44 M HA 5.406 - 44 M N 132.316 - 44 M CA 53.750 - 44 M CB 35.010 - 45 S HA 5.466 - 45 S N 122.116 - 45 S CA 56.550 - 45 S CB 64.920 - 46 F HA 4.876 - 46 F N 124.216 - 46 F CA 58.350 - 46 F CB 37.640 - 47 V HA 4.766 - 47 V N 119.516 - 47 V CA 59.990 - 47 V CB 32.900 - 48 Q HA 4.546 - 48 Q N 121.416 - 48 Q CA 55.560 - 48 Q CB 29.260 - 49 G HA2 4.046 - 55 K HA 4.796 - 55 K N 119.816 - 55 K CA 55.060 - 55 K CB 34.190 - 56 I HA 4.966 - 56 I N 123.716 - 56 I CA 56.700 - 56 I CB 40.110 - 57 P HA 5.476 - 57 P CA 62.130 - 57 P CB 31.560 - 58 V HA 5.746 - 58 V N 118.816 - 58 V CA 58.190 - 58 V CB 36.820 - 59 A HA 5.526 - 59 A N 121.916 - 59 A CA 50.460 - 59 A CB 22.850 - 60 L HA 4.966 - 60 L N 125.316 - 60 L CA 53.260 - 60 L CB 45.040 - 61 G HA2 2.486 - 61 G HA3 4.256 - 61 G N 110.916 - 61 G CA 42.250 - 62 L HA 4.566 - 62 L N 122.416 - 62 L CA 53.920 - 62 L CB 40.440 - 63 K HA 3.946 - 63 K N 127.316 - 64 E HA 4.086 - 64 E N 119.616 - 64 E CA 58.020 - 64 E CB 28.110 - 65 K HA 4.586 - 65 K N 116.116 - 65 K CA 54.410 - 65 K CB 34.520 - 66 N HA 4.516 - 66 N N 117.216 - 66 N CA 53.590 - 66 N CB 36.490 - 67 L HA 5.446 - 67 L N 116.716 - 67 L CA 52.760 - 67 L CB 47.670 - 68 Y HA 5.066 - 68 Y N 122.516 - 68 Y CA 57.040 - 68 Y CB 42.740 - 69 L HA 4.946 - 69 L N 122.816 - 69 L CA 56.220 - 69 L CB 44.870 - 70 S HA 5.336 - 70 S N 116.816 - 70 S CA 55.390 - 70 S CB 66.900 - 71 C HA 5.636 - 71 C N 120.516 - 71 C CA 56.220 - 71 C CB 29.920 - 72 V HA 4.686 - 72 V N 118.016 - 72 V CA 58.190 - 72 V CB 35.800 - 73 L HA 4.276 - 73 L N 124.716 - 73 L CA 53.920 - 73 L CB 42.560 - 74 K HA 4.496 - 74 K N 127.416 - 74 K CA 55.200 - 74 K CB 33.700 - 78 P HA 3.296 - 78 P CA 63.120 - 78 P CB 31.240 - 79 T HA 4.686 - 79 T N 121.016 - 79 T CA 61.800 - 79 T CB 72.480 - 80 L HA 5.236 - 80 L N 128.116 - 80 L CA 53.590 - 80 L CB 44.060 - 81 Q HA 5.086 - 81 Q N 127.316 - 81 Q CA 53.260 - 81 Q CB 31.890 - 82 L HA 5.116 - 82 L N 123.016 - 82 L CA 53.920 - 82 L CB 42.240 - 83 E HA 4.736 - 83 E N 124.816 - 83 E CA 54.250 - 83 E CB 33.040 - 84 S HA 5.256 - 84 S N 122.216 - 84 S CA 58.020 - 84 S CB 63.280 - 85 V HA 4.696 - 85 V N 118.316 - 85 V CA 57.860 - 85 V CB 34.660 - 86 D HA 5.006 - 86 D N 123.016 - 86 D CA 50.790 - 86 D CB 41.750 - 87 P CA 63.780 - 87 P HA 4.626 - 87 P CB 31.890 - 88 K N 118.116 - 88 K CA 57.360 - 88 K HA 4.346 - 88 K CB 31.720 - 89 N N 115.516 - 89 N CA 52.600 - 89 N HA 4.856 - 89 N CB 40.930 - 90 Y N 117.516 - 90 Y CA 55.890 - 90 Y HA 4.296 - 90 Y CB 41.090 - 91 P CA 62.460 - 91 P HA 4.356 - 91 P CB 33.870 - 92 K N 117.916 - 92 K CA 55.230 - 92 K HA 4.526 - 93 K N 120.216 - 93 K CA 59.000 - 93 K HA 4.106 - 93 K CB 32.380 - 94 K N 119.016 - 94 K CA 53.920 - 94 K HA 4.716 - 94 K CB 34.190 - 95 M N 123.516 - 95 M CA 53.590 - 95 M HA 4.336 - 95 M CB 33.870 - 96 E N 123.716 - 96 E CA 58.850 - 96 E HA 4.196 - 96 E CB 28.280 - 97 K N 122.516 - 97 K CA 59.330 - 97 K HA 3.856 - 97 K CB 32.050 - 98 R N 115.216 - 98 R CA 58.350 - 98 R HA 3.996 - 98 R CB 32.550 - 99 F N 117.616 - 99 F CA 57.360 - 99 F HA 5.266 - 99 F CB 40.930 - 100 V N 118.816 - 100 V CA 63.100 - 100 V HA 4.466 - 100 V CB 31.890 - 101 F N 128.216 - 101 F CA 55.560 - 101 F HA 5.256 - 101 F CB 42.080 - 102 N N 122.116 - 102 N CA 52.110 - 102 N HA 5.116 - 102 N CB 39.120 - 103 K N 128.716 - 103 K CA 55.720 - 103 K HA 4.746 - 104 I N 134.716 - 104 I CA 60.160 - 104 I HA 4.556 - 104 I CB 41.090 - 105 E N 127.816 - 105 E CA 54.410 - 105 E HA 5.246 - 105 E CB 30.740 - 109 K N 121.116 - 109 K CA 54.350 - 109 K HA 4.916 - 109 K CB 34.910 - 110 L N 122.016 - 110 L CA 53.260 - 110 L HA 5.526 - 110 L CB 45.370 - 111 E N 118.816 - 111 E CA 53.260 - 111 E HA 5.106 - 111 E CB 31.720 - 112 F N 120.516 - 112 F CA 55.890 - 112 F HA 5.336 - 112 F CB 41.430 - 113 E N 127.216 - 113 E CA 54.070 - 113 E HA 4.576 - 113 E CB 28.930 - 114 S N 122.916 - 114 S CA 58.850 - 114 S HA 4.006 - 114 S CB 62.790 - 115 A N 129.516 - 115 A CA 53.260 - 115 A HA 4.156 - 115 A CB 17.920 - 116 Q N 117.916 - 116 Q CA 56.220 - 116 Q HA 3.716 - 116 Q CB 28.930 - 117 F N 117.916 - 117 F CA 53.090 - 117 F HA 4.966 - 117 F CB 38.470 - 118 P CA 63.120 - 118 P CB 31.890 - 118 P HA 4.506 - 119 N CA 55.060 - 119 N CB 37.640 - 119 N HA 4.146 - 119 N N 115.116 - 120 W CA 56.710 - 120 W CB 28.930 - 120 W HA 5.086 - 120 W N 120.716 - 121 Y CA 56.220 - 121 Y CB 41.590 - 121 Y HA 5.746 - 121 Y N 120.416 - 122 I CA 65.800 - 122 I CB 36.490 - 122 I HA 3.946 - 122 I N 125.616 - 123 S CA 57.200 - 123 S CB 67.070 - 123 S HA 5.926 - 123 S N 123.516 - 124 T CA 58.190 - 124 T CB 70.510 - 124 T HA 4.936 - 124 T N 110.916 - 125 S CA 56.380 - 125 S CB 63.940 - 125 S HA 5.076 - 125 S N 114.816 - 126 Q CA 57.860 - 126 Q CB 28.440 - 126 Q HA 4.086 - 126 Q N 123.116 - 127 A CA 51.120 - 127 A CB 19.400 - 127 A HA 4.486 - 127 A N 121.016 - 128 E CA 53.720 - 128 E CB 30.910 - 128 E HA 4.146 - 128 E N 118.216 - 129 N CA 54.070 - 129 N CB 37.640 - 129 N HA 4.286 - 129 N N 115.116 - 130 M CA 51.780 - 130 M CB 31.560 - 130 M HA 5.336 - 130 M N 118.716 - 131 P CA 62.460 - 131 P CB 32.550 - 131 P HA 5.306 - 132 V CA 62.460 - 132 V CB 31.890 - 132 V HA 4.526 - 132 V N 126.416 - 133 F CA 55.060 - 133 F CB 41.750 - 133 F HA 5.376 - 133 F N 125.616 - 134 L CA 53.260 - 134 L CB 43.560 - 134 L HA 5.316 - 134 L N 120.716 - 135 G CA 44.880 - 135 G HA2 5.026 - 135 G HA3 4.126 - 135 G N 115.916 - 136 G CA 44.220 - 136 G HA2 3.946 - 136 G HA3 3.036 - 136 G N 112.216 - 143 I CA 61.480 - 143 I CB 36.170 - 143 I HA 4.026 - 143 I N 126.516 - 144 T CA 60.160 - 144 T CB 71.010 - 144 T HA 5.096 - 144 T N 112.816 - 145 D CA 52.430 - 145 D CB 42.900 - 145 D HA 5.686 - 145 D N 121.616 - 146 F CA 55.890 - 146 F CB 43.890 - 146 F HA 5.326 - 146 F N 119.016 - 147 T CA 60.980 - 147 T CB 69.850 - 147 T HA 4.846 - 147 T N 111.016 - 148 M CA 53.420 - 148 M CB 36.980 - 148 M HA 5.496 - 148 M N 122.316 - 149 Q CA 53.750 - 149 Q CB 29.750 - 149 Q HA 4.736 - 149 Q N 124.716 - 150 F CA 58.020 - 150 F CB 38.960 - 150 F HA 4.876 - 150 F N 124.716 - 151 V CA 61.100 - 151 V CB 33.200 - 151 V HA 4.466 - 151 V N 123.616 - -S2 -3 0.774655969512 V -4 0.807326982939 R -5 0.887514514441 S -6 0.914092862144 L -7 0.934439827181 N -8 0.938588742342 C -9 0.938867943033 T -10 0.926473900713 L -11 0.894092675882 R -12 0.822313957347 D -13 0.807994728753 S -14 0.817065815899 Q -15 0.869915758169 Q -16 0.878140825513 K -17 0.887223763239 S -18 0.896584152272 L -19 0.89840775892 V -20 0.87478963653 M -21 0.860248011338 S -24 0.890273318129 Y -25 0.898361173533 E -26 0.920318469424 L -27 0.931019938565 K -28 0.936938333251 A -29 0.913227217956 L -30 0.887730565862 H -31 0.856234193197 L -32 0.830175017848 Q -38 0.498339846116 Q -39 0.550358386099 Q -40 0.649474511019 V -41 0.753078129607 V -42 0.842528718869 F -43 0.900425011867 S -44 0.915409829097 M -45 0.906383097097 S -46 0.864661460706 F -47 0.829688167169 V -48 0.726224312269 Q -49 0.63902539116 G -55 0.880485089022 K -56 0.905899149077 I -57 0.928003061284 P -58 0.945485402666 V -59 0.943160162633 A -60 0.927691257464 L -61 0.908778946428 G -62 0.872720804 L -63 0.85875261834 K -64 0.837678639965 E -65 0.861035956393 K -66 0.87322877152 N -67 0.903023985916 L -68 0.901539509079 Y -69 0.907201801079 L -70 0.914250997729 S -71 0.916313201424 C -72 0.898855123772 V -73 0.840777235365 L -74 0.821117320402 K -78 0.903462714826 P -79 0.901896535883 T -80 0.906443394939 L -81 0.906896295804 Q -82 0.89635739594 L -83 0.89255539307 E -84 0.88387798597 S -85 0.864798418365 V -86 0.738343601871 D -87 0.667738759164 P -88 0.644625986987 K -89 0.69872833088 N -90 0.747852654232 Y -91 0.768583510796 P -92 0.804363009205 K -93 0.827468860258 K -94 0.849428239593 K -95 0.847238515248 M -96 0.853650659471 E -97 0.857661142848 K -98 0.858839638129 R -99 0.86034762827 F -100 0.856037046315 V -101 0.865586098761 F -102 0.8646267662 N -103 0.879197795749 K -104 0.889696515372 I -105 0.903346815974 E -109 0.910749818435 K -110 0.918529539961 L -111 0.912026666587 E -112 0.890877521565 F -113 0.840329927276 E -114 0.790001630107 S -115 0.768101254447 A -116 0.775859657854 Q -117 0.807323268424 F -118 0.816489807001 P -119 0.848113504394 N -120 0.870364784495 W -121 0.91255359835 Y -122 0.919807851495 I -123 0.925264068517 S -124 0.907169065333 T -125 0.876992973451 S -126 0.836055641769 Q -127 0.816932746085 A -128 0.82530675357 E -129 0.853755910071 N -130 0.87458918039 M -131 0.883631253882 P -132 0.890096067108 V -133 0.900222579585 F -134 0.901334572807 L -135 0.889358372493 G -136 0.873751527507 G -143 0.80998534768 I -144 0.86406921977 T -145 0.886606274829 D -146 0.899597913351 F -147 0.896055001947 T -148 0.890235626795 M -149 0.854683154025 Q -150 0.804889925123 F -151 0.775116372978 V - -pH -5.00 diff --git a/train_model/shifts/interleukin_4.tab b/train_model/shifts/interleukin_4.tab deleted file mode 100644 index 2f4c2c9..0000000 --- a/train_model/shifts/interleukin_4.tab +++ /dev/null @@ -1,783 +0,0 @@ - -DATA SEQUENCE EAEAHKcDIT LQEIIKTLNS LTEQKTLcTE LTVTDIFAAS KDTTEKETFc -DATA SEQUENCE RAATVLRQFY SHHEKDTRcL GATAQQFHRH KQLIRFLKRL DRNLWGLAGL -DATA SEQUENCE NScPVKEADQ STLENFLERL KTIMREKYSK cSS - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 E HA 4.080 - 1 E C 172.300 - 1 E CA 55.400 - 1 E CB 30.100 - 2 A HA 4.380 - 2 A C 177.200 - 2 A CA 52.500 - 2 A CB 18.600 - 2 A N 126.660 - 3 E HA 4.250 - 3 E HN 8.470 - 3 E C 176.100 - 3 E CA 56.500 - 3 E CB 30.100 - 3 E N 121.860 - 4 A HA 4.300 - 4 A HN 8.270 - 4 A C 177.400 - 4 A CA 52.400 - 4 A CB 19.100 - 4 A N 125.960 - 7 C HA 4.700 - 7 C HN 8.580 - 7 C C 174.200 - 7 C CA 54.900 - 7 C CB 41.600 - 7 C N 121.260 - 8 D HA 4.620 - 8 D HN 8.410 - 8 D C 177.300 - 8 D CA 54.600 - 8 D CB 42.400 - 8 D N 124.160 - 9 I HA 4.060 - 9 I HN 8.430 - 9 I C 177.200 - 9 I CA 63.600 - 9 I CB 38.100 - 9 I N 124.460 - 10 T HA 3.990 - 10 T HN 8.310 - 10 T C 176.600 - 10 T CA 65.600 - 10 T CB 68.300 - 10 T N 118.260 - 11 L HA 3.960 - 11 L HN 7.760 - 11 L C 178.400 - 11 L CA 57.900 - 11 L CB 41.700 - 11 L N 122.360 - 12 Q HA 3.740 - 12 Q HN 7.860 - 12 Q C 178.400 - 12 Q CA 59.400 - 12 Q CB 28.500 - 12 Q N 117.660 - 13 E HA 4.020 - 13 E HN 7.960 - 13 E C 179.900 - 13 E CA 59.100 - 13 E CB 29.200 - 13 E N 120.060 - 14 I HA 3.570 - 14 I HN 8.120 - 14 I C 177.200 - 14 I CA 66.000 - 14 I CB 37.800 - 14 I N 123.360 - 15 I HA 3.460 - 15 I HN 7.980 - 15 I C 177.600 - 15 I CA 65.100 - 15 I CB 37.200 - 15 I N 121.360 - 16 K HA 3.990 - 16 K HN 8.030 - 16 K C 179.700 - 16 K CA 59.900 - 16 K CB 32.200 - 16 K N 120.560 - 17 T HA 3.650 - 17 T HN 8.130 - 17 T C 176.200 - 17 T CA 67.100 - 17 T CB 67.900 - 17 T N 117.960 - 18 L HA 4.000 - 18 L HN 8.550 - 18 L C 179.000 - 18 L CA 58.300 - 18 L CB 41.800 - 18 L N 122.660 - 19 N HA 4.330 - 19 N HN 8.450 - 19 N C 177.400 - 19 N CA 55.700 - 19 N CB 37.100 - 19 N N 120.860 - 20 S HA 4.260 - 20 S HN 7.760 - 20 S C 176.400 - 20 S CA 61.800 - 20 S CB 62.900 - 20 S N 116.960 - 21 L HA 4.070 - 21 L HN 8.040 - 21 L C 178.100 - 21 L CA 57.200 - 21 L CB 43.700 - 21 L N 121.460 - 22 T HA 4.410 - 22 T HN 7.660 - 22 T C 175.200 - 22 T CA 62.700 - 22 T CB 69.200 - 22 T N 108.160 - 27 L HA 4.280 - 27 L HN 8.460 - 27 L C 178.700 - 27 L CA 57.600 - 27 L CB 42.300 - 27 L N 122.560 - 28 C HA 4.570 - 28 C HN 8.420 - 28 C C 175.700 - 28 C CA 57.300 - 28 C CB 40.700 - 28 C N 115.360 - 29 T HA 4.240 - 29 T HN 7.760 - 29 T C 174.000 - 29 T CA 64.300 - 29 T CB 67.900 - 29 T N 108.860 - 30 E HA 4.540 - 30 E C 176.800 - 30 E CA 55.900 - 30 E CB 29.500 - 30 E N 118.560 - 31 L HA 4.480 - 31 L HN 7.050 - 31 L C 176.500 - 31 L CA 54.900 - 31 L CB 41.100 - 31 L N 119.760 - 32 T HA 5.090 - 32 T HN 7.770 - 32 T C 174.800 - 32 T CA 61.200 - 32 T CB 71.500 - 32 T N 108.660 - 33 V HA 4.670 - 33 V HN 8.980 - 33 V C 174.500 - 33 V CA 58.600 - 33 V CB 35.900 - 33 V N 114.460 - 34 T HA 4.160 - 34 T HN 7.810 - 34 T C 173.200 - 34 T CA 64.100 - 34 T CB 69.200 - 34 T N 119.460 - 35 D HA 4.720 - 35 D HN 8.660 - 35 D C 177.400 - 35 D CA 52.800 - 35 D CB 39.900 - 35 D N 124.960 - 36 I HA 4.150 - 36 I HN 7.020 - 36 I C 176.400 - 36 I CA 61.400 - 36 I CB 37.600 - 36 I N 117.760 - 37 F HA 4.480 - 37 F HN 8.150 - 37 F C 176.900 - 37 F CA 59.400 - 37 F CB 37.900 - 37 F N 121.060 - 38 A HA 4.260 - 38 A HN 7.460 - 38 A C 177.800 - 38 A CA 53.600 - 38 A CB 18.300 - 38 A N 124.860 - 45 E HA 3.740 - 45 E HN 8.720 - 45 E C 177.100 - 45 E CA 59.500 - 45 E CB 29.300 - 45 E N 123.860 - 46 K HA 3.880 - 46 K HN 7.980 - 46 K C 178.500 - 46 K CA 60.500 - 46 K CB 32.100 - 46 K N 117.260 - 47 E HA 3.890 - 47 E HN 7.530 - 47 E C 178.600 - 47 E CA 59.800 - 47 E CB 29.500 - 47 E N 118.860 - 48 T HA 3.780 - 48 T HN 8.030 - 48 T CA 67.200 - 48 T CB 67.600 - 48 T N 119.060 - 49 F HA 4.540 - 49 F HN 8.300 - 49 F C 177.000 - 49 F CA 58.500 - 49 F CB 36.900 - 49 F N 120.960 - 50 C HA 4.020 - 50 C HN 8.140 - 50 C C 177.700 - 50 C CA 60.400 - 50 C CB 40.700 - 50 C N 120.360 - 51 R HA 3.920 - 51 R HN 9.010 - 51 R C 178.300 - 51 R CA 60.100 - 51 R CB 30.400 - 51 R N 124.860 - 52 A HA 4.250 - 52 A HN 8.800 - 52 A C 178.400 - 52 A CA 55.300 - 52 A CB 18.300 - 52 A N 122.460 - 53 A HA 4.040 - 53 A HN 8.190 - 53 A C 179.000 - 53 A CA 55.700 - 53 A CB 17.300 - 53 A N 121.360 - 54 T HA 3.850 - 54 T HN 8.180 - 54 T C 176.800 - 54 T CA 67.400 - 54 T CB 68.800 - 54 T N 114.960 - 55 V HA 3.880 - 55 V HN 8.240 - 55 V C 179.100 - 55 V CA 66.300 - 55 V CB 31.600 - 55 V N 121.660 - 56 L HA 4.040 - 56 L HN 8.150 - 56 L C 177.400 - 56 L CA 58.100 - 56 L CB 41.500 - 56 L N 122.160 - 57 R HA 3.170 - 57 R HN 8.320 - 57 R C 179.900 - 57 R CA 58.400 - 57 R CB 29.800 - 57 R N 121.360 - 58 Q HA 3.870 - 58 Q HN 8.090 - 58 Q C 178.000 - 58 Q CA 58.800 - 58 Q CB 27.900 - 58 Q N 121.760 - 59 F HA 4.370 - 59 F HN 8.040 - 59 F C 179.100 - 59 F CA 62.700 - 59 F CB 38.700 - 59 F N 120.360 - 60 Y HA 4.310 - 60 Y HN 9.240 - 60 Y C 177.600 - 60 Y CA 60.800 - 60 Y CB 37.700 - 60 Y N 118.260 - 61 S HA 4.460 - 61 S HN 7.970 - 61 S C 176.100 - 61 S CA 61.500 - 61 S CB 62.500 - 61 S N 120.060 - 62 H HA 4.610 - 62 H HN 7.550 - 62 H C 176.400 - 62 H CA 56.500 - 62 H CB 29.500 - 62 H N 118.560 - 63 H HA 5.080 - 63 H HN 7.920 - 63 H C 175.100 - 63 H CA 55.300 - 63 H CB 28.500 - 63 H N 112.560 - 64 E HA 4.000 - 64 E HN 8.090 - 64 E C 176.900 - 64 E CA 61.200 - 64 E CB 28.800 - 64 E N 125.460 - 65 K HA 4.540 - 65 K HN 8.590 - 65 K C 174.900 - 65 K CA 54.300 - 65 K CB 31.500 - 65 K N 117.460 - 66 D HA 4.640 - 66 D HN 6.610 - 66 D C 177.700 - 66 D CA 53.400 - 66 D CB 42.400 - 66 D N 120.360 - 67 T HA 3.930 - 67 T HN 8.800 - 67 T C 176.700 - 67 T CA 65.300 - 67 T CB 68.500 - 67 T N 123.660 - 68 R HA 4.130 - 68 R HN 8.500 - 68 R C 177.600 - 68 R CA 58.500 - 68 R CB 29.900 - 68 R N 122.660 - 69 C HA 4.400 - 69 C HN 7.460 - 69 C C 174.600 - 69 C CA 56.500 - 69 C N 114.460 - 70 L HA 3.790 - 70 L HN 7.370 - 70 L C 176.300 - 70 L CA 57.200 - 70 L CB 42.600 - 70 L N 120.360 - 71 G HA2 3.980 - 71 G HN 7.090 - 71 G HA3 3.720 - 71 G C 173.800 - 71 G CA 45.200 - 71 G N 100.260 - 72 A HA 4.750 - 72 A HN 8.400 - 72 A C 177.700 - 72 A CA 52.100 - 72 A CB 21.200 - 72 A N 121.860 - 73 T HA 4.750 - 73 T HN 7.580 - 73 T C 174.800 - 73 T CA 58.800 - 73 T CB 72.400 - 73 T N 108.260 - 74 A HA 4.170 - 74 A HN 7.870 - 74 A C 180.200 - 74 A CA 55.000 - 74 A CB 17.800 - 74 A N 125.760 - 75 Q HA 4.260 - 75 Q HN 8.520 - 75 Q C 178.900 - 75 Q CA 59.300 - 75 Q CB 28.300 - 75 Q N 118.160 - 76 Q HA 4.170 - 76 Q HN 7.810 - 76 Q C 178.700 - 76 Q CA 59.100 - 76 Q CB 28.400 - 76 Q N 120.660 - 77 F HA 4.610 - 77 F HN 8.420 - 77 F C 178.100 - 77 F CA 60.400 - 77 F CB 38.500 - 77 F N 124.160 - 78 H HA 4.300 - 78 H HN 8.450 - 78 H C 177.900 - 78 H CA 59.600 - 78 H CB 29.600 - 78 H N 118.860 - 79 R HA 4.090 - 79 R HN 8.190 - 79 R C 179.200 - 79 R CA 59.500 - 79 R N 119.960 - 80 H HA 4.640 - 80 H HN 8.310 - 80 H C 176.800 - 80 H CA 59.800 - 80 H CB 30.700 - 80 H N 121.660 - 81 K HA 3.680 - 81 K HN 8.130 - 81 K C 179.900 - 81 K CA 59.400 - 81 K CB 31.400 - 81 K N 118.460 - 82 Q HA 3.790 - 82 Q HN 7.910 - 82 Q C 176.600 - 82 Q CA 58.500 - 82 Q CB 28.700 - 82 Q N 119.460 - 83 L HA 4.080 - 83 L HN 7.920 - 83 L C 178.500 - 83 L CA 58.900 - 83 L CB 40.800 - 83 L N 122.660 - 84 I HA 3.600 - 84 I HN 8.100 - 84 I C 177.400 - 84 I CA 62.000 - 84 I CB 34.500 - 84 I N 117.560 - 85 R HA 3.820 - 85 R HN 7.840 - 85 R C 179.800 - 85 R CA 59.900 - 85 R CB 29.800 - 85 R N 120.360 - 86 F HA 4.500 - 86 F HN 8.500 - 86 F C 178.300 - 86 F CA 59.500 - 86 F CB 38.100 - 86 F N 119.960 - 87 L HA 4.160 - 87 L HN 8.790 - 87 L C 179.000 - 87 L CA 58.400 - 87 L CB 42.600 - 87 L N 121.260 - 88 K HA 3.840 - 88 K HN 8.180 - 88 K C 179.300 - 88 K CA 60.200 - 88 K CB 32.300 - 88 K N 119.960 - 89 R HA 4.060 - 89 R HN 7.640 - 89 R C 178.400 - 89 R CA 58.900 - 89 R CB 30.300 - 89 R N 121.460 - 90 L HA 4.140 - 90 L HN 8.510 - 90 L C 177.800 - 90 L CA 58.000 - 90 L CB 42.200 - 90 L N 121.360 - 91 D HA 4.330 - 91 D HN 8.350 - 91 D C 175.700 - 91 D CA 57.600 - 91 D CB 41.800 - 91 D N 118.460 - 92 R HA 4.100 - 92 R HN 7.570 - 92 R C 179.900 - 92 R CA 59.300 - 92 R CB 29.700 - 92 R N 116.060 - 93 N HA 4.620 - 93 N HN 8.240 - 93 N C 177.500 - 93 N CA 56.200 - 93 N CB 39.500 - 93 N N 117.960 - 94 L HA 3.880 - 94 L HN 8.830 - 94 L C 178.400 - 94 L CA 58.300 - 94 L CB 42.400 - 94 L N 122.960 - 95 W HA 4.290 - 95 W HN 9.150 - 95 W C 180.200 - 95 W CA 60.500 - 95 W CB 29.100 - 95 W N 120.360 - 96 G HA2 4.030 - 96 G HN 8.060 - 96 G HA3 3.850 - 96 G C 175.800 - 96 G CA 46.600 - 96 G N 106.860 - 97 L HA 4.200 - 97 L HN 7.690 - 97 L C 178.600 - 97 L CA 56.600 - 97 L CB 42.700 - 97 L N 122.360 - 98 A HA 4.260 - 98 A HN 7.950 - 98 A C 178.000 - 98 A CA 54.100 - 98 A CB 20.100 - 98 A N 120.760 - 99 G HA2 3.820 - 99 G HN 7.570 - 99 G HA3 3.700 - 99 G C 174.000 - 99 G CA 46.200 - 99 G N 102.860 - 108 A HA 4.490 - 108 A HN 7.950 - 108 A C 176.700 - 108 A CA 51.800 - 108 A CB 20.100 - 108 A N 126.460 - 110 Q HA 5.100 - 110 Q HN 8.710 - 110 Q C 176.100 - 110 Q CA 54.700 - 110 Q CB 32.400 - 110 Q N 119.860 - 111 S HA 5.050 - 111 S HN 9.120 - 111 S C 174.200 - 111 S CA 55.900 - 111 S CB 66.700 - 111 S N 117.060 - 112 T HA 4.460 - 112 T HN 8.930 - 112 T C 176.700 - 112 T CA 62.100 - 112 T CB 70.400 - 112 T N 114.760 - 113 L HA 4.000 - 113 L HN 8.900 - 113 L C 178.400 - 113 L CA 58.200 - 113 L CB 39.500 - 113 L N 126.460 - 114 E HA 3.970 - 114 E HN 8.520 - 114 E C 177.600 - 114 E CA 59.800 - 114 E CB 29.000 - 114 E N 118.160 - 115 N HA 4.460 - 115 N HN 7.900 - 115 N C 177.500 - 115 N CA 56.200 - 115 N CB 38.500 - 115 N N 118.960 - 116 F HA 4.430 - 116 F HN 8.410 - 116 F C 177.100 - 116 F CA 61.100 - 116 F CB 40.000 - 116 F N 124.160 - 117 L HA 3.930 - 117 L HN 8.910 - 117 L C 179.000 - 117 L CA 57.600 - 117 L CB 41.500 - 117 L N 119.060 - 118 E HA 4.020 - 118 E HN 7.960 - 118 E C 179.400 - 118 E CA 59.200 - 118 E CB 28.800 - 118 E N 119.960 - 119 R HA 3.900 - 119 R HN 7.950 - 119 R C 178.800 - 119 R CA 58.500 - 119 R CB 28.700 - 119 R N 122.160 - 120 L HA 3.830 - 120 L HN 8.100 - 120 L C 177.900 - 120 L CA 57.300 - 120 L CB 41.700 - 120 L N 120.760 - 121 K HA 3.670 - 121 K HN 8.490 - 121 K C 177.800 - 121 K CA 60.500 - 121 K CB 32.000 - 121 K N 120.760 - 122 T HA 3.840 - 122 T HN 7.930 - 122 T C 176.400 - 122 T CA 67.000 - 122 T CB 68.600 - 122 T N 117.360 - 123 I HA 3.870 - 123 I HN 7.730 - 123 I C 178.900 - 123 I CA 64.900 - 123 I CB 38.400 - 123 I N 122.560 - 124 M HA 4.460 - 124 M HN 8.420 - 124 M C 178.600 - 124 M CA 56.700 - 124 M CB 30.400 - 124 M N 119.060 - 125 R HA 4.020 - 125 R HN 8.600 - 125 R C 179.100 - 125 R CA 59.700 - 125 R CB 29.800 - 125 R N 121.060 - 126 E HA 4.150 - 126 E HN 7.880 - 126 E C 178.800 - 126 E CA 59.300 - 126 E CB 29.000 - 126 E N 120.860 - 127 K HA 4.160 - 127 K HN 7.920 - 127 K C 178.700 - 127 K CA 58.800 - 127 K CB 32.500 - 127 K N 119.960 - 128 Y HA 4.600 - 128 Y HN 8.500 - 128 Y C 177.400 - 128 Y CA 59.200 - 128 Y CB 38.800 - 128 Y N 120.660 - 129 S HA 4.210 - 129 S HN 8.080 - 129 S C 175.600 - 129 S CA 61.100 - 129 S CB 63.000 - 129 S N 116.160 - 130 K HA 4.350 - 130 K HN 7.600 - 130 K C 177.100 - 130 K CA 56.900 - 130 K CB 32.200 - 130 K N 120.060 - 131 C HA 4.770 - 131 C HN 7.750 - 131 C C 174.200 - 131 C CA 55.600 - 131 C CB 41.700 - 131 C N 116.960 - 132 S HA 4.470 - 132 S HN 7.940 - 132 S C 173.500 - 132 S CA 58.300 - 132 S CB 63.900 - 132 S N 117.160 - -S2 -1 0.159929709829 E -2 0.211543955031 A -3 0.323165348089 E -4 0.493557237014 A -7 0.82084343549 C -8 0.830947480493 D -9 0.835148501179 I -10 0.853815033914 T -11 0.872368057924 L -12 0.894576120965 Q -13 0.900569180243 E -14 0.904654827962 I -15 0.908879452097 I -16 0.90998303811 K -17 0.906279614065 T -18 0.88651101961 L -19 0.863660099582 N -20 0.82712789631 S -21 0.774823544237 L -22 0.713846449161 T -27 0.786818425301 L -28 0.796361382983 C -29 0.791305232707 T -30 0.778724455735 E -31 0.801220072258 L -32 0.836681137005 T -33 0.873241062669 V -34 0.832251903659 T -35 0.781079140917 D -36 0.727570991034 I -37 0.71053464645 F -38 0.686432203358 A -45 0.896229018893 E -46 0.907240952117 K -47 0.905708582801 E -48 0.900454483645 T -49 0.884946134373 F -50 0.88410356011 C -51 0.875299254991 R -52 0.877079476053 A -53 0.87860173674 A -54 0.886310666959 T -55 0.888985040148 V -56 0.88656972906 L -57 0.893949588759 R -58 0.895559369158 Q -59 0.894927875111 F -60 0.871291433941 Y -61 0.842343297986 S -62 0.830044972641 H -63 0.837464007131 H -64 0.861111459266 E -65 0.873117474179 K -66 0.874134955077 D -67 0.867240732127 T -68 0.850194539055 R -69 0.831662262995 C -70 0.810772748192 L -71 0.793548272735 G -72 0.797812007541 A -73 0.817905161172 T -74 0.846752931327 A -75 0.858136797323 Q -76 0.867370264305 Q -77 0.875108144044 F -78 0.889506003709 H -79 0.895990968927 R -80 0.900798354371 H -81 0.895909459183 K -82 0.876531380359 Q -83 0.870639663378 L -84 0.866180849327 I -85 0.876853958051 R -86 0.869370344971 F -87 0.868897377663 L -88 0.862107175832 K -89 0.860660411252 R -90 0.862178885244 L -91 0.872162932546 D -92 0.878736338028 R -93 0.877197779226 N -94 0.866009206837 L -95 0.849064871704 W -96 0.796318156845 G -97 0.743133565371 L -98 0.707028113587 A -99 0.701743702019 G -108 0.735559932725 A -110 0.81228437323 Q -111 0.825309499106 S -112 0.824192578516 T -113 0.843078201078 L -114 0.856685569061 E -115 0.864505890029 N -116 0.861770826039 F -117 0.866412525193 L -118 0.870060032819 E -119 0.871479550061 R -120 0.875461089021 L -121 0.886330724621 K -122 0.890188322617 T -123 0.881278432015 I -124 0.870652723515 M -125 0.868885844782 R -126 0.855928760344 E -127 0.828903230657 K -128 0.768683228932 Y -129 0.696224595731 S -130 0.654016712175 K -131 0.625506477376 C -132 0.629736613372 S - -pH -5.00 diff --git a/train_model/shifts/lactamase.tab b/train_model/shifts/lactamase.tab deleted file mode 100644 index 0b25773..0000000 --- a/train_model/shifts/lactamase.tab +++ /dev/null @@ -1,1318 +0,0 @@ -REMARK Metallo-beta-lactamase -REMARK form Sergio Scofani (Peter Wright, Jane Dyson) -REMARK added 0.74 ppm to C' shifts -REMARK subtracted 0.835 ppm from all N shifts! -REMARK subtracted 0.2 ppm from all CA/CB shifts! -REMARK used 1znb: -REMARK res 79 is Thr in 1znb! -REMARK res 79 is Met in 1bmi! -REMARK res 85 is Ala in 1znb! -REMARK res 85 is Thr in 1bmi! -REMARK res 98 is Asn in 1znb! -REMARK res 98 is Asn in 1bmi! -REMARK res 105 is Ile in 1znb! -REMARK res 113 is Glu in 1znb! -REMARK res 113 is ARG in 1bmi! -REMARK res 204 is Pro in 1znb! -REMARK Phi/Psi differences > 30 deg. between CHAIN A,B => eliminated (mobile): -REMARK no CA/CB/C'/N corrections on these: -REMARK 24 I HA 4.10 -REMARK 24 I CA 62.4 -REMARK 24 I CB 38.0 -REMARK 24 I C 175.0 -REMARK 24 I N 123.7 -REMARK 25 S HA 4.63 -REMARK 25 S CA 56.6 -REMARK 25 S CB 64.8 -REMARK 25 S C 181.4 -REMARK 25 S N 116.1 -REMARK 26 D HA 4.39 -REMARK 26 D CA 57.4 -REMARK 26 D CB 40.4 -REMARK 26 D C 176.4 -REMARK 26 D N 118.2 -REMARK 27 D HA 4.67 -REMARK 27 D CA 53.4 -REMARK 27 D CB 42.3 -REMARK 27 D C 175.0 -REMARK 27 D N 113.2 -REMARK 141 T HA 4.20 -REMARK 141 T CA 61.5 -REMARK 141 T CB 70.4 -REMARK 141 T C 173.3 -REMARK 141 T N 113.2 -REMARK 142 D C 175.74 -REMARK 142 D CA 57.3 -REMARK 142 D CB 41.6 -REMARK 142 D HA 5.20 -REMARK 142 D N 121.665 -REMARK 247 S HA 4.54 -REMARK 247 S CA 58.6 -REMARK 247 S CB 63.7 -REMARK 247 S C 173.7 -REMARK 247 S N 118.4 -REMARK 248 K HA 4.62 -REMARK 248 K CA 53.9 -REMARK 248 K C 173.4 -REMARK 248 K N 124.8 -REMARK 248 K CB 31.3 -REMARK backbone atoms with bfactor 1.7 larger than the average: -REMARK 19 Q HA 4.47 -REMARK 19 Q CA 55.5 -REMARK 19 Q CB 29.7 -REMARK 19 Q C 176.44 -REMARK 20 K HA 4.45 -REMARK 20 K CA 56.6 -REMARK 20 K CB 33.2 -REMARK 20 K C 176.74 -REMARK 20 K N 122.965 -REMARK 21 S HA 5.14 -REMARK 21 S CA 57.4 -REMARK 21 S CB 65.0 -REMARK 21 S C 174.54 -REMARK 21 S N 118.565 -REMARK 22 V HA 4.35 -REMARK 22 V CA 60.9 -REMARK 22 V CB 34.6 -REMARK 22 V C 175.44 -REMARK 22 V N 122.965 -REMARK 23 K HA 4.61 -REMARK 23 K CA 56.2 -REMARK 23 K CB 32.2 -REMARK 23 K C 177.74 -REMARK 23 K N 126.665 -REMARK 45 E HA 4.66 -REMARK 45 E CA 56.2 -REMARK 45 E CB 29.9 -REMARK 45 E C 176.74 -REMARK 45 E N 122.165 -REMARK 46 I HA 4.34 -REMARK 46 I CA 60.0 -REMARK 46 I CB 39.1 -REMARK 46 I C 176.74 -REMARK 46 I N 127.265 -REMARK 47 E HA 4.08 -REMARK 47 E CA 58.9 -REMARK 47 E CB 29.1 -REMARK 47 E C 177.84 -REMARK 47 E N 130.065 -REMARK 50 G HA 4.07 -REMARK 50 G CA 44.7 -REMARK 50 G C 173.44 -REMARK 50 G N 109.165 -REMARK 51 M HA 4.71 -REMARK 51 M CA 54.5 -REMARK 51 M CB 30.9 -REMARK 51 M C 177.04 -REMARK 51 M N 121.065 -REMARK 87 S HA 4.18 -REMARK 87 S CA 60.1 -REMARK 87 S CB 63.0 -REMARK 87 S C 175.74 -REMARK 87 S N 112.665 -REMARK !!! subtracted 17 from residue numbering of the shifts below !!!: - -DATA FIRST_RESID 1 -DATA SEQUENCE AQKSVKISDD ISITQLSDKV YTYVSLAEIE GWGMVPSNGM IVINNHQAAL -DATA SEQUENCE LDTPINDAQT EMLVNWVTDS LHAKVTTFIP DHWHGDCLGG LGYLQRKGVQ -DATA SEQUENCE SYANQMTIDL AKEKGLPVPE HGFTDSLTVS LDGMPLQCYY LGGGHATDNI -DATA SEQUENCE VVWLPTENIL FGGCMLKDNQ ATSIGNISDA DVTAWPKTLD KVKAKFPSAR -DATA SEQUENCE YVVPGHGDYG GTELIEHTKQ IVNQYIESTS KP - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 11 I C 175.140 - 11 I CA 60.935 - 11 I CB 40.848 - 11 I HA 5.330 - 11 I N 119.146 - 12 S C 173.340 - 12 S CA 56.635 - 12 S CB 66.748 - 12 S HA 5.350 - 12 S N 122.546 - 13 I C 175.440 - 13 I CA 60.035 - 13 I CB 41.948 - 13 I HA 5.050 - 13 I N 122.346 - 14 T C 173.640 - 14 T CA 62.035 - 14 T CB 71.748 - 14 T HA 4.860 - 14 T N 123.646 - 15 Q C 175.440 - 15 Q CA 56.835 - 15 Q CB 29.448 - 15 Q HA 3.950 - 15 Q N 130.246 - 16 L C 177.040 - 16 L CA 56.235 - 16 L CB 43.348 - 16 L HA 4.240 - 16 L N 127.346 - 17 S C 174.140 - 17 S CA 56.535 - 17 S CB 66.048 - 17 S HA 4.760 - 17 S N 116.046 - 18 D C 177.440 - 18 D CA 57.735 - 18 D CB 40.748 - 18 D HA 4.810 - 18 D N 117.546 - 19 K C 175.340 - 19 K CA 56.035 - 19 K CB 35.748 - 19 K HA 4.690 - 19 K N 114.446 - 20 V C 173.940 - 20 V CA 61.835 - 20 V CB 34.148 - 20 V HA 5.030 - 20 V N 116.646 - 21 Y C 176.240 - 21 Y CA 55.535 - 21 Y CB 41.748 - 21 Y HA 5.220 - 21 Y N 126.846 - 22 T C 172.040 - 22 T CA 58.935 - 22 T CB 71.648 - 22 T HA 5.470 - 22 T N 116.246 - 23 Y C 173.340 - 23 Y CA 55.035 - 23 Y CB 43.248 - 23 Y HA 5.950 - 23 Y N 125.046 - 24 V C 176.340 - 24 V CA 60.735 - 24 V CB 34.648 - 24 V HA 5.010 - 24 V N 121.546 - 25 S C 174.940 - 25 S CA 55.535 - 25 S CB 66.248 - 25 S HA 5.690 - 25 S N 123.146 - 26 L C 176.740 - 26 L CA 54.535 - 26 L CB 44.248 - 26 L HA 4.910 - 26 L N 127.846 - 27 A C 175.940 - 27 A CA 51.735 - 27 A CB 23.048 - 27 A HA 4.510 - 27 A N 125.346 - 31 G C 174.940 - 31 G CA 45.135 - 31 G HA 3.900 - 31 G N 115.746 - 32 W C 176.640 - 32 W CA 57.035 - 32 W CB 31.748 - 32 W HA 4.760 - 32 W N 120.746 - 35 V C 175.240 - 35 V CA 59.335 - 35 V CB 32.888 - 35 V HA 4.710 - 35 V N 129.346 - 36 P C 178.040 - 36 P CA 61.735 - 36 P CB 32.048 - 36 P HA 5.270 - 37 S C 172.140 - 37 S CA 59.035 - 37 S CB 65.748 - 37 S HA 4.730 - 37 S N 121.546 - 38 N C 176.240 - 38 N CA 50.935 - 38 N CB 41.548 - 38 N HA 5.790 - 38 N N 119.546 - 39 G C 174.140 - 39 G CA 45.435 - 39 G N 102.946 - 40 M C 174.340 - 40 M CA 53.435 - 40 M CB 36.448 - 40 M HA 5.790 - 40 M N 119.446 - 41 I C 174.540 - 41 I CA 60.335 - 41 I CB 42.148 - 41 I HA 5.120 - 41 I N 122.746 - 42 V C 175.240 - 42 V CA 60.235 - 42 V CB 34.548 - 42 V HA 5.130 - 42 V N 129.146 - 43 I C 175.540 - 43 I CA 59.035 - 43 I CB 40.848 - 43 I HA 5.220 - 43 I N 125.146 - 44 N C 174.740 - 44 N CA 53.535 - 44 N CB 39.748 - 44 N HA 4.840 - 44 N N 120.346 - 45 N C 175.740 - 45 N CA 54.035 - 45 N CB 36.848 - 45 N HA 3.750 - 45 N N 125.746 - 46 H C 174.540 - 46 H CA 58.235 - 46 H CB 27.248 - 46 H HA 4.070 - 46 H N 109.046 - 47 Q C 173.940 - 47 Q CA 54.835 - 47 Q CB 31.848 - 47 Q HA 5.210 - 47 Q N 121.846 - 48 A C 176.440 - 48 A CA 49.035 - 48 A CB 23.548 - 48 A HA 6.030 - 48 A N 122.246 - 49 A C 176.040 - 49 A CA 48.935 - 49 A CB 22.448 - 49 A HA 5.590 - 49 A N 122.746 - 50 L C 174.440 - 50 L CA 53.335 - 50 L CB 45.648 - 50 L HA 5.240 - 50 L N 123.346 - 51 L C 176.940 - 51 L CA 54.535 - 51 L CB 39.348 - 51 L HA 5.150 - 51 L N 127.946 - 52 D C 179.040 - 52 D CA 58.335 - 52 D CB 40.648 - 52 D HA 4.850 - 52 D N 112.146 - 53 T C 174.840 - 53 T CA 59.535 - 53 T HA 4.710 - 53 T N 112.646 - 54 P C 176.040 - 54 P CA 62.235 - 54 P CB 35.048 - 54 P HA 4.410 - 55 I C 175.240 - 55 I CA 61.435 - 55 I CB 39.848 - 55 I HA 4.550 - 55 I N 112.046 - 56 N C 177.440 - 56 N CA 50.735 - 56 N CB 41.448 - 56 N HA 4.860 - 56 N N 111.746 - 57 D C 178.440 - 57 D CA 57.535 - 57 D CB 41.248 - 57 D HA 4.310 - 57 D N 122.946 - 58 A C 182.040 - 58 A CA 55.735 - 58 A CB 18.148 - 58 A HA 4.030 - 58 A N 126.046 - 59 Q C 179.140 - 59 Q CA 58.835 - 59 Q CB 30.248 - 59 Q HA 4.040 - 59 Q N 117.646 - 60 T C 175.240 - 60 T CA 68.335 - 60 T CB 68.648 - 60 T HA 3.420 - 60 T N 116.546 - 61 E C 177.840 - 61 E CA 59.435 - 61 E CB 25.988 - 61 E HA 3.290 - 61 E N 123.746 - 62 M C 179.640 - 62 M CA 58.835 - 62 M CB 32.248 - 62 M HA 4.090 - 62 M N 117.846 - 63 L C 178.640 - 63 L CA 58.035 - 63 L CB 43.248 - 63 L HA 3.960 - 63 L N 120.346 - 64 V C 179.340 - 64 V CA 67.435 - 64 V CB 31.148 - 64 V HA 3.460 - 64 V N 119.846 - 65 N C 177.340 - 65 N CA 55.635 - 65 N CB 37.348 - 65 N HA 4.530 - 65 N N 120.846 - 66 W C 179.040 - 66 W CA 62.635 - 66 W CB 28.448 - 66 W HA 4.260 - 66 W N 122.646 - 67 V C 178.840 - 67 V CA 66.735 - 67 V CB 31.548 - 67 V HA 2.910 - 67 V N 121.546 - 68 T C 177.540 - 68 T CA 65.935 - 68 T CB 69.648 - 68 T HA 4.340 - 68 T N 115.846 - 69 D C 178.040 - 69 D CA 56.835 - 69 D CB 41.348 - 69 D HA 4.360 - 69 D N 120.946 - 71 L C 177.340 - 71 L CA 53.635 - 71 L HA 4.220 - 71 L N 115.846 - 72 H C 174.140 - 72 H CA 55.535 - 72 H CB 26.048 - 72 H HA 4.490 - 72 H N 113.646 - 73 A C 175.040 - 73 A CA 49.635 - 73 A CB 22.548 - 73 A HA 4.910 - 73 A N 120.146 - 74 K C 177.240 - 74 K CA 53.935 - 74 K CB 34.948 - 74 K HA 4.610 - 74 K N 120.046 - 75 V C 176.440 - 75 V CA 62.835 - 75 V CB 30.748 - 75 V HA 4.410 - 75 V N 127.446 - 76 T C 177.040 - 76 T CA 61.335 - 76 T CB 71.148 - 76 T HA 4.870 - 76 T N 118.046 - 77 T C 172.340 - 77 T CA 63.435 - 77 T CB 73.548 - 77 T HA 5.410 - 77 T N 121.046 - 78 F C 173.740 - 78 F CA 56.235 - 78 F CB 43.648 - 78 F HA 6.040 - 78 F N 127.846 - 79 I C 175.440 - 79 I CA 57.535 - 79 I CB 41.488 - 79 I HA 5.270 - 79 I N 127.146 - 80 P C 177.640 - 80 P CA 60.435 - 80 P HA 5.120 - 81 D C 175.140 - 81 D CA 58.435 - 81 D CB 42.348 - 81 D HA 4.460 - 81 D N 120.246 - 82 H C 176.540 - 82 H CA 56.435 - 82 H CB 24.888 - 82 H HA 4.660 - 82 H N 106.746 - 83 W C 174.440 - 83 W CA 58.435 - 83 W CB 28.748 - 84 H C 178.340 - 84 H CA 54.335 - 84 H CB 33.548 - 84 H HA 4.210 - 84 H N 114.146 - 85 G C 174.340 - 85 G CA 48.035 - 85 G N 110.846 - 86 D C 172.140 - 86 D CA 53.535 - 86 D CB 37.248 - 86 D HA 4.430 - 86 D N 112.346 - 87 C C 177.440 - 87 C CA 59.335 - 87 C CB 32.048 - 87 C HA 4.560 - 87 C N 113.746 - 88 L C 178.140 - 88 L CB 41.948 - 88 L HA 4.800 - 88 L N 112.246 - 89 G C 175.640 - 89 G CA 47.835 - 89 G N 113.846 - 90 G C 176.140 - 90 G CA 43.835 - 90 G HA 4.440 - 90 G N 108.146 - 91 L C 177.640 - 91 L CA 56.935 - 91 L CB 42.048 - 91 L HA 4.800 - 91 L N 121.546 - 92 G C 177.040 - 92 G CA 47.035 - 92 G N 109.346 - 93 Y C 177.340 - 93 Y CA 61.735 - 93 Y CB 37.848 - 93 Y HA 3.930 - 93 Y N 122.846 - 94 L C 180.040 - 94 L CA 57.135 - 94 L CB 40.448 - 94 L HA 3.490 - 94 L N 116.246 - 95 Q C 180.940 - 95 Q CA 59.335 - 95 Q CB 27.648 - 95 Q HA 4.030 - 95 Q N 118.846 - 96 R C 178.740 - 96 R CA 59.035 - 96 R CB 29.848 - 96 R HA 4.120 - 96 R N 121.546 - 97 K C 177.840 - 97 K CA 54.135 - 97 K CB 31.648 - 97 K HA 4.270 - 97 K N 117.346 - 98 G C 175.140 - 98 G CA 45.835 - 98 G HA 3.950 - 98 G N 108.746 - 99 V C 176.340 - 99 V CA 63.135 - 99 V CB 32.548 - 99 V HA 3.690 - 99 V N 121.946 - 100 Q C 175.440 - 100 Q CA 55.735 - 100 Q CB 30.748 - 100 Q HA 4.760 - 100 Q N 128.146 - 101 S C 172.940 - 101 S CA 56.035 - 101 S CB 67.748 - 101 S HA 6.140 - 101 S N 116.446 - 102 Y C 174.940 - 102 Y CA 55.635 - 102 Y CB 42.148 - 102 Y HA 5.710 - 102 Y N 122.546 - 103 A C 175.040 - 103 A CA 50.435 - 103 A CB 24.348 - 103 A HA 4.680 - 103 A N 117.946 - 104 N C 178.640 - 104 N CA 51.935 - 104 N CB 36.548 - 104 N HA 3.200 - 104 N N 118.746 - 105 Q C 177.840 - 105 Q CA 58.135 - 105 Q CB 27.948 - 105 Q HA 4.080 - 105 Q N 133.046 - 106 M C 179.140 - 106 M CA 58.335 - 106 M CB 35.348 - 106 M HA 4.380 - 106 M N 113.446 - 107 T C 176.640 - 107 T CA 65.735 - 107 T CB 65.388 - 107 T HA 4.060 - 107 T N 116.946 - 108 I C 177.240 - 108 I CA 66.635 - 108 I CB 35.188 - 108 I 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173.28 - 5 I CA 57.09 - 5 I CB 39.52 - 5 I N 122.59 - 6 L HA 5.47 - 6 L H 8.73 - 6 L C 174.44 - 6 L CA 52.54 - 6 L CB 47.78 - 6 L N 129.78 - 7 F HA 5.10 - 7 F H 9.39 - 7 F C 176.49 - 7 F CA 57.01 - 7 F CB 42.15 - 7 F N 124.22 - 8 S HA 5.31 - 8 S H 9.64 - 8 S C 173.97 - 8 S CA 56.93 - 8 S CB 64.49 - 8 S N 118.90 - 9 D HA 4.77 - 9 D H 7.58 - 9 D C 174.97 - 9 D CA 55.57 - 9 D CB 42.66 - 9 D N 124.20 - 10 E HA 4.05 - 10 E H 8.17 - 10 E C 174.46 - 10 E CA 57.17 - 10 E CB 29.26 - 10 E N 122.72 - 11 T HA 4.72 - 11 T H 7.51 - 11 T C 175.39 - 11 T CA 58.11 - 11 T CB 70.44 - 11 T N 108.75 - 12 M HA 4.88 - 12 M H 9.00 - 12 M C 175.75 - 12 M CA 54.87 - 12 M CB 35.24 - 12 M N 118.43 - 13 N HA 5.53 - 13 N H 9.57 - 13 N C 173.80 - 13 N CA 52.78 - 13 N CB 37.58 - 13 N N 122.43 - 14 Y HA 2.71 - 14 Y H 7.00 - 14 Y C 177.55 - 14 Y CA 61.86 - 14 Y CB 39.78 - 14 Y N 118.28 - 15 A HA 3.94 - 15 A H 8.36 - 15 A C 181.15 - 15 A CA 54.74 - 15 A CB 17.59 - 15 A N 123.14 - 16 D HA 4.39 - 16 D H 8.70 - 16 D C 178.46 - 16 D CA 56.88 - 16 D CB 39.24 - 16 D N 119.48 - 17 A HA 4.52 - 17 A H 8.52 - 17 A C 179.26 - 17 A CA 54.89 - 17 A CB 19.19 - 17 A N 126.70 - 18 G HA2 3.99 - 18 G H 7.69 - 18 G HA3 3.60 - 18 G C 177.38 - 18 G CA 47.62 - 18 G N 105.52 - 19 T HA 3.97 - 19 T H 7.70 - 19 T C 176.38 - 19 T CA 65.90 - 19 T CB 68.31 - 19 T N 119.55 - 20 Y HA 4.12 - 20 Y H 8.98 - 20 Y C 179.55 - 20 Y CA 61.46 - 20 Y CB 38.70 - 20 Y N 127.30 - 21 C HA 4.29 - 21 C H 8.46 - 21 C C 177.97 - 21 C CA 56.28 - 21 C CB 35.27 - 21 C N 117.37 - 25 G HA2 4.06 - 25 G H 8.12 - 25 G HA3 3.88 - 25 G C 174.42 - 25 G CA 45.90 - 25 G N 109.77 - 26 M HA 4.70 - 26 M H 7.82 - 26 M C 172.77 - 26 M CA 54.38 - 26 M CB 37.86 - 26 M N 118.38 - 27 A HA 4.87 - 27 A H 8.69 - 27 A C 177.22 - 27 A CA 50.39 - 27 A CB 22.12 - 27 A N 121.31 - 28 L HA 4.79 - 28 L H 8.72 - 28 L C 178.15 - 28 L CA 57.09 - 28 L CB 42.70 - 28 L N 125.48 - 29 V HA 3.93 - 29 V H 7.95 - 29 V C 173.36 - 29 V CA 63.32 - 29 V CB 31.98 - 29 V N 122.67 - 30 S HA 4.30 - 30 S H 8.62 - 30 S C 174.59 - 30 S CA 57.66 - 30 S CB 62.11 - 30 S N 118.66 - 31 S HA 4.47 - 31 S H 8.57 - 31 S C 178.13 - 31 S CA 57.69 - 31 S CB 62.16 - 31 S N 124.80 - 32 A HA 3.55 - 32 A H 10.07 - 32 A C 178.61 - 32 A CA 54.39 - 32 A CB 17.14 - 32 A N 128.54 - 33 M HA 4.16 - 33 M H 6.65 - 33 M C 175.99 - 33 M CA 54.01 - 33 M CB 29.49 - 33 M N 108.92 - 34 R HA 4.24 - 34 R H 6.85 - 34 R C 175.57 - 34 R CA 54.93 - 34 R CB 29.90 - 34 R N 113.71 - 35 D HA 4.74 - 35 D H 7.01 - 35 D C 175.30 - 35 D CA 52.88 - 35 D CB 43.47 - 35 D N 123.01 - 36 S HA 4.10 - 36 S H 8.60 - 36 S C 175.85 - 36 S CA 63.07 - 36 S CB 62.58 - 36 S N 121.56 - 37 T HA 4.17 - 37 T H 8.08 - 37 T C 175.30 - 37 T CA 65.52 - 37 T CB 68.63 - 37 T N 116.43 - 38 M HA 4.32 - 38 M H 8.58 - 38 M C 178.58 - 38 M CA 55.66 - 38 M CB 29.61 - 38 M N 121.29 - 39 V HA 3.79 - 39 V H 8.63 - 39 V C 175.89 - 39 V CA 65.95 - 39 V CB 29.85 - 39 V N 120.65 - 40 K HA 3.96 - 40 K H 6.61 - 40 K C 178.81 - 40 K CA 58.33 - 40 K CB 31.86 - 40 K N 119.00 - 41 A HA 3.73 - 41 A H 7.53 - 41 A C 178.17 - 41 A CA 55.03 - 41 A CB 16.46 - 41 A N 118.35 - 42 I HA 3.92 - 42 I H 8.36 - 42 I C 177.62 - 42 I CA 66.19 - 42 I CB 37.80 - 42 I N 118.35 - 43 L HA 4.99 - 43 L H 8.14 - 43 L C 180.17 - 43 L CA 55.37 - 43 L CB 40.34 - 43 L N 116.21 - 44 A HA 4.19 - 44 A H 7.89 - 44 A C 179.63 - 44 A CA 54.89 - 44 A CB 17.93 - 44 A N 124.60 - 45 F HA 4.09 - 45 F H 7.58 - 45 F C 178.31 - 45 F CA 61.33 - 45 F CB 40.20 - 45 F N 119.43 - 46 T HA 4.12 - 46 T H 8.80 - 46 T C 178.14 - 46 T CA 66.57 - 46 T CB 67.57 - 46 T N 110.52 - 47 E HA 3.72 - 47 E H 8.24 - 47 E C 178.54 - 47 E CA 59.30 - 47 E CB 29.11 - 47 E N 124.14 - 48 V HA 3.50 - 48 V H 6.82 - 48 V C 178.17 - 48 V CA 65.44 - 48 V CB 31.47 - 48 V N 116.81 - 49 K HA 3.50 - 49 K H 7.34 - 49 K C 178.17 - 49 K CA 57.37 - 49 K CB 31.47 - 49 K N 117.86 - 50 G HA2 3.94 - 50 G H 8.28 - 50 G HA3 3.62 - 50 G C 173.76 - 50 G CA 46.51 - 50 G N 104.10 - 51 H HA 5.14 - 51 H H 6.52 - 51 H C 173.10 - 51 H CA 52.88 - 51 H CB 34.10 - 51 H N 112.68 - 52 D HA 5.66 - 52 D H 7.91 - 52 D C 177.62 - 52 D CA 53.41 - 52 D CB 41.98 - 52 D N 119.82 - 53 Y HA 4.74 - 53 Y H 8.57 - 53 Y C 175.72 - 53 Y CA 55.59 - 53 Y CB 43.67 - 53 Y N 121.01 - 54 W HA 5.46 - 54 W H 9.19 - 54 W C 176.41 - 54 W CA 57.88 - 54 W CB 32.42 - 54 W N 121.70 - 55 V HA 4.96 - 55 V H 8.43 - 55 V C 174.64 - 55 V CA 59.14 - 55 V CB 34.46 - 55 V N 108.59 - 56 G HA2 4.81 - 56 G H 9.48 - 56 G HA3 3.34 - 56 G C 174.35 - 56 G CA 49.24 - 56 G N 107.18 - 57 A HA 5.22 - 57 A H 8.47 - 57 A C 174.55 - 57 A CA 51.52 - 57 A CB 21.61 - 57 A N 125.49 - 58 D HA 5.17 - 58 D H 7.93 - 58 D C 175.05 - 58 D CA 54.79 - 58 D CB 44.20 - 58 D N 111.55 - 59 N HA 5.17 - 59 N H 8.97 - 59 N C 179.23 - 59 N CA 50.92 - 59 N CB 38.43 - 59 N N 121.40 - 60 L HA 3.86 - 60 L H 9.48 - 60 L C 179.70 - 60 L CA 58.78 - 60 L CB 40.45 - 60 L N 120.62 - 61 Q HA 4.18 - 61 Q H 8.52 - 61 Q C 177.14 - 61 Q CA 59.13 - 61 Q CB 29.15 - 61 Q N 118.07 - 62 D HA 4.95 - 62 D H 8.87 - 62 D C 177.71 - 62 D CA 54.64 - 62 D CB 42.70 - 62 D N 116.74 - 63 G HA2 4.02 - 63 G H 8.15 - 63 G HA3 4.02 - 63 G C 172.04 - 63 G CA 44.59 - 63 G N 111.01 - 64 A HA 4.15 - 64 A H 8.41 - 64 A C 175.40 - 64 A CA 52.56 - 64 A CB 16.95 - 64 A N 120.36 - 65 Y HA 4.81 - 65 Y H 7.74 - 65 Y C 176.05 - 65 Y CA 52.42 - 65 Y CB 34.56 - 65 Y N 119.40 - 66 N HA 4.91 - 66 N H 8.00 - 66 N C 174.62 - 66 N CA 52.13 - 66 N CB 37.30 - 66 N N 122.21 - 67 F HA 4.32 - 67 F H 8.03 - 67 F C 175.96 - 67 F CA 59.31 - 67 F CB 40.65 - 67 F N 119.64 - 68 L HA 4.87 - 68 L H 8.88 - 68 L C 179.02 - 68 L CA 53.60 - 68 L CB 45.46 - 68 L N 124.60 - 69 W HA 5.61 - 69 W H 9.23 - 69 W C 180.41 - 69 W CA 57.19 - 69 W CB 31.39 - 69 W N 124.03 - 70 N HA 4.64 - 70 N H 9.22 - 70 N C 175.19 - 70 N CA 55.40 - 70 N CB 38.77 - 70 N N 119.54 - 71 D HA 4.75 - 71 D H 8.50 - 71 D C 177.38 - 71 D CA 52.74 - 71 D CB 38.19 - 71 D N 115.84 - 72 G HA2 4.34 - 72 G H 8.54 - 72 G HA3 3.75 - 72 G C 173.58 - 72 G CA 45.96 - 72 G N 107.96 - 73 V HA 4.20 - 73 V H 6.69 - 73 V C 175.62 - 73 V CA 61.64 - 73 V CB 33.89 - 73 V N 121.24 - 74 S HA 4.53 - 74 S H 8.72 - 74 S C 173.83 - 74 S CA 60.66 - 74 S CB 63.82 - 74 S N 123.01 - 75 L HA 5.13 - 75 L H 7.92 - 75 L CA 50.87 - 75 L CB 40.91 - 75 L N 128.94 - 76 P HA 4.88 - 76 P C 180.14 - 76 P CA 62.22 - 76 P CB 32.60 - 77 T HA 3.86 - 77 T H 8.92 - 77 T C 173.41 - 77 T CA 64.68 - 77 T CB 67.95 - 77 T N 114.36 - 78 D HA 4.78 - 78 D H 7.98 - 78 D C 176.52 - 78 D CA 52.56 - 78 D CB 39.47 - 78 D N 116.76 - 79 S HA 4.43 - 79 S H 7.27 - 79 S C 176.25 - 79 S CA 59.14 - 79 S CB 63.67 - 79 S N 112.78 - 80 D HA 4.62 - 80 D H 8.58 - 80 D C 176.63 - 80 D CA 55.04 - 80 D CB 39.49 - 80 D N 127.74 - 81 L HA 4.17 - 81 L H 8.08 - 81 L C 176.60 - 81 L CA 55.02 - 81 L CB 42.84 - 81 L N 118.24 - 82 W HA 4.23 - 82 W H 6.92 - 82 W C 176.74 - 82 W CA 58.71 - 82 W CB 30.21 - 82 W N 116.99 - 83 S HA 4.65 - 83 S H 9.41 - 83 S CA 59.04 - 83 S CB 63.19 - 83 S N 119.22 - 84 P HA 4.13 - 84 P C 176.33 - 84 P CA 63.66 - 84 P CB 30.77 - 85 N HA 4.11 - 85 N H 8.43 - 85 N C 172.92 - 85 N CA 55.04 - 85 N CB 38.19 - 85 N N 115.84 - 86 E HA 4.42 - 86 E H 7.74 - 86 E CA 52.74 - 86 E CB 28.98 - 86 E N 116.98 - 87 P HA 4.86 - 87 P C 176.17 - 87 P CA 61.25 - 87 P CB 33.01 - 88 S HA 4.76 - 88 S H 8.72 - 88 S C 174.98 - 88 S CA 59.32 - 88 S CB 65.88 - 88 S N 116.00 - 89 N HA 4.48 - 89 N H 10.55 - 89 N CA 53.30 - 89 N CB 35.81 - 89 N N 129.74 - 90 P HA 3.97 - 90 P C 177.09 - 90 P CA 63.92 - 90 P CB 30.22 - 91 Q HA 3.47 - 91 Q H 8.09 - 91 Q C 175.59 - 91 Q CA 58.43 - 91 Q CB 28.71 - 91 Q N 120.58 - 92 S HA 4.30 - 92 S H 7.42 - 92 S C 175.15 - 92 S CA 57.97 - 92 S CB 63.49 - 92 S N 109.09 - 93 W HA 4.78 - 93 W H 7.79 - 93 W C 177.04 - 93 W CA 56.37 - 93 W CB 29.52 - 93 W N 124.05 - 94 Q HA 4.54 - 94 Q H 7.98 - 94 Q C 175.24 - 94 Q CA 56.84 - 94 Q CB 27.77 - 94 Q N 120.44 - 95 L HA 5.20 - 95 L H 9.55 - 95 L C 174.18 - 95 L CA 53.44 - 95 L CB 46.18 - 95 L N 127.39 - 96 C HA 4.81 - 96 C H 9.09 - 96 C C 172.02 - 96 C CA 57.26 - 96 C CB 47.29 - 96 C N 121.20 - 97 V HA 4.90 - 97 V H 7.68 - 97 V C 172.43 - 97 V CA 61.81 - 97 V CB 26.77 - 97 V N 121.93 - 98 Q HA 5.86 - 98 Q H 8.78 - 98 Q C 176.89 - 98 Q CA 51.68 - 98 Q CB 30.53 - 98 Q N 121.10 - 99 I HA 3.89 - 99 I H 9.75 - 99 I C 174.75 - 99 I CA 63.53 - 99 I CB 39.57 - 99 I N 121.44 - 100 W HA 5.17 - 100 W H 9.02 - 100 W C 178.04 - 100 W CA 52.70 - 100 W CB 31.71 - 100 W N 128.80 - 101 S HA 4.37 - 101 S H 10.46 - 101 S C 175.00 - 101 S CA 60.85 - 101 S CB 63.45 - 101 S N 127.78 - 102 K HA 3.42 - 102 K H 5.68 - 102 K C 175.68 - 102 K CA 58.60 - 102 K CB 31.01 - 102 K N 122.80 - 103 Y HA 4.57 - 103 Y H 5.99 - 103 Y C 174.53 - 103 Y CA 57.18 - 103 Y CB 41.70 - 103 Y N 110.37 - 104 N HA 4.04 - 104 N H 9.14 - 104 N C 172.85 - 104 N CA 54.48 - 104 N CB 38.56 - 104 N N 121.55 - 105 L HA 4.60 - 105 L H 6.97 - 105 L C 176.78 - 105 L CA 52.85 - 105 L CB 47.06 - 105 L N 114.32 - 106 L HA 5.46 - 106 L H 9.11 - 106 L C 180.12 - 106 L CA 54.85 - 106 L CB 40.86 - 106 L N 116.88 - 107 D HA 5.00 - 107 D H 9.02 - 107 D C 173.37 - 107 D CA 54.85 - 107 D CB 47.24 - 107 D N 121.22 - 108 D HA 5.04 - 108 D H 9.33 - 108 D C 174.69 - 108 D CA 52.80 - 108 D CB 41.37 - 108 D N 126.11 - 109 V HA 4.64 - 109 V H 9.43 - 109 V C 174.74 - 109 V CA 59.68 - 109 V CB 37.16 - 109 V N 121.94 - 110 G HA2 4.71 - 110 G H 8.45 - 110 G HA3 4.05 - 110 G C 176.36 - 110 G CA 45.76 - 110 G N 106.88 - 111 C HA 4.59 - 111 C H 8.61 - 111 C C 175.00 - 111 C CA 59.16 - 111 C CB 47.12 - 111 C N 120.13 - 112 G HA2 4.36 - 112 G H 7.96 - 112 G HA3 3.87 - 112 G C 174.71 - 112 G CA 45.43 - 112 G N 112.17 - 113 G HA2 4.48 - 113 G H 7.70 - 113 G HA3 4.15 - 113 G C 171.53 - 113 G CA 44.56 - 113 G N 108.28 - 114 A HA 4.43 - 114 A H 7.96 - 114 A C 177.31 - 114 A CA 51.45 - 114 A CB 18.56 - 114 A N 122.19 - 115 R HA 4.40 - 115 R H 8.51 - 115 R C 173.98 - 115 R CA 54.80 - 115 R CB 31.46 - 115 R N 122.90 - 116 R HA 5.04 - 116 R H 6.78 - 116 R C 174.97 - 116 R CA 56.67 - 116 R CB 31.50 - 116 R N 118.94 - 117 V HA 4.67 - 117 V H 7.52 - 117 V C 173.63 - 117 V CA 63.78 - 117 V CB 36.78 - 117 V N 116.45 - 118 I HA 5.34 - 118 I H 7.15 - 118 I C 176.58 - 118 I CA 59.58 - 118 I CB 40.15 - 118 I N 124.17 - 119 C HA 5.80 - 119 C H 9.50 - 119 C C 173.91 - 119 C CA 51.20 - 119 C CB 42.15 - 119 C N 123.64 - 120 E HA 5.84 - 120 E H 10.20 - 120 E C 175.24 - 120 E CA 53.60 - 120 E CB 36.38 - 120 E N 119.62 - 121 K HA 4.67 - 121 K H 8.82 - 121 K C 175.18 - 121 K CA 56.97 - 121 K CB 37.30 - 121 K N 121.20 - 122 E HA 4.00 - 122 E H 9.06 - 122 E C 175.91 - 122 E CA 56.83 - 122 E CB 29.40 - 122 E N 129.47 - 123 L HA 4.45 - 123 L H 8.12 - 123 L C 176.27 - 123 L CA 54.29 - 123 L CB 41.40 - 123 L N 125.78 - 125 D HA 4.41 - 125 D H 7.87 - 125 D CA 54.94 - 125 D CB 41.46 - 125 D N 125.98 - -S2 -1 0.888735045625 M -2 0.885765845661 D -3 0.898759860934 Y -4 0.907505618022 E -5 0.921741924873 I -6 0.916033054423 L -7 0.88807564243 F -8 0.860740887548 S -9 0.84002459041 D -10 0.837044157705 E -11 0.84283907808 T -12 0.864949027619 M -13 0.892545102744 N -14 0.917495490712 Y -15 0.906809730638 A -16 0.889469013152 D -17 0.86945536857 A -18 0.87802883247 G -19 0.892808484513 T -20 0.907307376792 Y -21 0.901114629452 C -25 0.758030810422 G -26 0.806530067109 M -27 0.838810486015 A -28 0.82408147666 L -29 0.802404101306 V -30 0.798514488911 S -31 0.831003484799 S -32 0.858339760894 A -33 0.859739895295 M -34 0.846970463822 R -35 0.835093065351 D -36 0.839069631548 S -37 0.830791623123 T -38 0.835795319645 M -39 0.848361343692 V -40 0.874928405551 K -41 0.889122016503 A -42 0.886218936063 I -43 0.882956366512 L -44 0.882446371366 A -45 0.894626542117 F -46 0.905928227337 T -47 0.91115310667 E -48 0.894908805188 V -49 0.877082172594 K -50 0.865195134096 G -51 0.873462594612 H -52 0.876981522024 D -53 0.886763198168 Y -54 0.896262890409 W -55 0.915129118918 V -56 0.917294197149 G -57 0.909523438641 A -58 0.899069692037 D -59 0.893082721243 N -60 0.882968868501 L -61 0.854412734384 Q -62 0.823417782415 D -63 0.812474121618 G -64 0.815777911839 A -65 0.820066402282 Y -66 0.805777477697 N -67 0.82090257713 F -68 0.844461203579 L -69 0.864668127648 W -70 0.800786807724 N -71 0.749864511167 D -72 0.714291692439 G -73 0.752609821467 V -74 0.799183201923 S -75 0.858053265344 L -76 0.865224673216 P -77 0.843783369972 T -78 0.803957312338 D -79 0.769321546954 S -80 0.766735535484 D -81 0.772410405737 L -82 0.786746935873 W -83 0.790754357417 S -84 0.794749569645 P -85 0.815493609824 N -86 0.811211005038 E -87 0.82624645132 P -88 0.818651004193 S -89 0.840536029832 N -90 0.82935369592 P -91 0.818478808616 Q -92 0.778423351535 S -93 0.79292802105 W -94 0.826123141515 Q -95 0.892465266133 L -96 0.916031254126 C -97 0.921177388718 V -98 0.919969392934 Q -99 0.905227534256 I -100 0.899274028257 W -101 0.887469390873 S -102 0.885392685476 K -103 0.87994139828 Y -104 0.886011166359 N -105 0.893793323929 L -106 0.893247423493 L -107 0.883835656323 D -108 0.875277524007 D -109 0.875528216792 V -110 0.859977479574 G -111 0.843021618622 C -112 0.817649774275 G -113 0.814710610743 G -114 0.809720266696 A -115 0.82976271472 R -116 0.852552073084 R -117 0.89362470594 V -118 0.920277900074 I -119 0.935838787409 C -120 0.918918764936 E -121 0.857881105054 K -122 0.803978131218 E -123 0.758719959513 L -125 0.72585717091 D - -pH -5.00 diff --git a/train_model/shifts/mad2.tab b/train_model/shifts/mad2.tab deleted file mode 100644 index b4dd5ed..0000000 --- a/train_model/shifts/mad2.tab +++ /dev/null @@ -1,1201 +0,0 @@ - -DATA SEQUENCE GSITLRGSAE IVAEFFSFGI NSILYQRGIY PSETFTRVQK YGLTLLVTTD -DATA SEQUENCE LELIKYLNNV VEQLKDWLYK CSVQKLVVVI SNIESGEVLE RWQFDIECDK -DATA SEQUENCE TAKDDSAPRE KSQKAIQDEI RSVIRQITAT VTFLPLLEVS CSFDLLIYTD -DATA SEQUENCE KDLVVPEKWE ESGPQFITNS EEVRLRSFTT TIHKVNSMVA YKIPVN - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %-4s %8.2f - - 4 T N 115.33 - 4 T H 7.70 - 4 T CA 59.25 - 4 T HA 4.08 - 4 T CB 72.59 - 4 T C 175.67 - 5 L N 123.95 - 5 L H 8.98 - 5 L CA 59.76 - 5 L HA 4.17 - 5 L CB 41.44 - 5 L C 179.35 - 6 R N 117.62 - 6 R H 8.87 - 6 R CA 59.52 - 6 R HA 4.10 - 6 R CB 29.69 - 6 R C 179.15 - 7 G N 107.93 - 7 G H 8.27 - 7 G CA 46.89 - 7 G HA2 3.90 - 7 G HA3 4.10 - 7 G C 177.52 - 8 S N 115.78 - 8 S H 9.15 - 8 S CA 62.09 - 8 S HA 4.42 - 8 S C 177.01 - 9 A N 119.48 - 9 A H 8.41 - 9 A CA 55.53 - 9 A HA 3.71 - 9 A CB 19.31 - 9 A C 179.66 - 10 E N 115.54 - 10 E H 8.02 - 10 E CA 60.30 - 10 E HA 3.88 - 10 E CB 29.20 - 10 E C 179.80 - 11 I N 120.45 - 11 I H 8.16 - 11 I CA 65.24 - 11 I HA 3.91 - 11 I CB 38.82 - 11 I C 180.17 - 12 V N 120.90 - 12 V H 8.77 - 12 V CA 67.03 - 12 V HA 3.60 - 12 V CB 31.06 - 12 V C 177.36 - 13 A N 122.07 - 13 A H 8.51 - 13 A CA 56.45 - 13 A HA 4.08 - 13 A CB 19.72 - 13 A C 179.16 - 14 E N 115.98 - 14 E H 7.91 - 14 E CA 59.64 - 14 E HA 4.06 - 14 E CB 30.08 - 14 E C 179.29 - 15 F N 120.60 - 15 F H 8.11 - 15 F CA 61.21 - 15 F HA 4.54 - 15 F CB 37.35 - 15 F C 178.03 - 16 F N 117.92 - 16 F H 8.22 - 16 F CA 61.74 - 16 F HA 3.71 - 16 F CB 37.10 - 16 F C 178.43 - 17 S N 113.79 - 17 S H 7.86 - 17 S CA 62.48 - 17 S HA 4.05 - 17 S C 178.64 - 18 F N 118.83 - 18 F H 7.88 - 18 F CA 63.68 - 18 F HA 4.10 - 18 F C 180.25 - 19 G N 111.91 - 19 G H 9.73 - 19 G CA 46.47 - 19 G HA2 3.39 - 19 G HA3 2.99 - 19 G C 174.71 - 20 I N 120.11 - 20 I H 8.85 - 20 I CA 66.62 - 20 I HA 3.44 - 20 I CB 37.96 - 20 I C 178.22 - 21 N N 116.80 - 21 N H 7.52 - 21 N CA 59.03 - 21 N HA 4.16 - 21 N CB 41.02 - 21 N C 177.04 - 22 S N 111.14 - 22 S H 7.80 - 22 S CA 63.50 - 22 S HA 4.17 - 22 S C 174.52 - 23 I N 122.50 - 23 I H 7.78 - 23 I CA 61.85 - 23 I HA 2.98 - 24 L N 116.45 - 24 L H 8.20 - 24 L CA 58.04 - 24 L HA 3.72 - 24 L C 179.61 - 25 Y N 116.36 - 25 Y H 8.02 - 25 Y CA 60.95 - 25 Y HA 3.47 - 25 Y CB 37.88 - 25 Y C 180.33 - 26 Q N 118.01 - 26 Q H 8.85 - 26 Q CA 58.09 - 26 Q HA 3.66 - 26 Q CB 28.22 - 26 Q C 179.07 - 27 R N 113.15 - 27 R H 8.15 - 27 R CA 52.80 - 27 R HA 4.43 - 27 R CB 25.88 - 27 R C 176.91 - 28 G N 106.61 - 28 G H 7.36 - 28 G CA 46.57 - 28 G HA2 3.92 - 28 G HA3 3.81 - 28 G C 175.76 - 29 I N 118.00 - 29 I H 8.19 - 29 I CA 61.47 - 29 I HA 3.70 - 29 I CB 35.67 - 29 I C 176.91 - 30 Y N 114.02 - 30 Y H 7.19 - 30 Y CA 55.20 - 30 Y HA 4.80 - 30 Y CB 41.08 - 32 S CA 62.70 - 32 S HA 5.23 - 32 S C 177.08 - 33 E N 119.08 - 33 E H 9.62 - 33 E CA 58.55 - 33 E HA 4.55 - 33 E CB 28.17 - 33 E C 177.89 - 34 T N 110.16 - 34 T H 8.18 - 34 T CA 61.89 - 34 T HA 5.23 - 34 T CB 69.39 - 34 T C 172.65 - 35 F N 118.64 - 35 F H 7.63 - 35 F CA 56.86 - 35 F HA 5.23 - 35 F CB 42.93 - 35 F C 175.53 - 36 T N 116.32 - 36 T H 9.51 - 36 T CA 59.35 - 36 T HA 4.75 - 36 T CB 71.17 - 36 T C 172.61 - 37 R N 123.08 - 37 R H 7.65 - 37 R CA 56.18 - 37 R HA 5.13 - 37 R CB 31.64 - 37 R C 177.49 - 38 V N 119.95 - 38 V H 9.34 - 38 V CA 59.81 - 38 V HA 4.52 - 38 V CB 35.78 - 38 V C 174.10 - 39 Q N 120.66 - 39 Q H 8.23 - 39 Q CA 54.18 - 39 Q HA 5.23 - 39 Q CB 29.62 - 39 Q C 176.32 - 40 K N 126.78 - 40 K H 8.63 - 40 K CA 55.52 - 40 K HA 3.90 - 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0.818298239165 W -160 0.831944390048 E -161 0.812059304639 E -162 0.789574397787 S -163 0.774241408519 G -164 0.797622895003 P -165 0.818385648537 Q -166 0.830779301505 F -167 0.816128632766 I -168 0.825780224857 T -169 0.824451779838 N -170 0.832183495798 S -171 0.83275267717 E -172 0.833017628383 E -173 0.81235244862 V -174 0.701567266799 R -175 0.686901440406 L -176 0.70778164044 R -177 0.836507082196 S -178 0.888081945425 F -179 0.904580047358 T -180 0.88304685392 T -181 0.863315406317 T -182 0.847377964529 I -183 0.857732902252 H -184 0.860559894808 K -185 0.860330325603 V -186 0.850405442034 N -187 0.85755136458 S -188 0.877589006817 M -189 0.903022080751 V -190 0.906999069417 A -191 0.868925752558 Y -192 0.746422665686 K -193 0.690128399141 I - -pH -5.00 diff --git a/train_model/shifts/malate.tab b/train_model/shifts/malate.tab deleted file mode 100644 index cd239ac..0000000 --- a/train_model/shifts/malate.tab +++ /dev/null @@ -1,3749 +0,0 @@ -REMARK SHIFT outlier: 71 N C, SPARTA prediction error 8.558 ppm -REMARK SHIFT outlier: 468 G C, SPARTA prediction error 7.179 ppm -REMARK SHIFT outlier: 494 L C, SPARTA prediction error -7.595 ppm - -DATA SEQUENCE MAQTITQSRL RIDANFKRFV DEEVLPGTGL DAAAFWRNFD EIVHDLAPEN -DATA SEQUENCE RQLLAERDRI QAALDEWHRS NPGPVKDKAA YKSFLRELGY LVPQPERVTV -DATA SEQUENCE ETTGIDSEIT SQAGPQLVVP AMNARYALNA ANARWGSLYD ALYGSDIIPQ -DATA SEQUENCE EGAMVSGYDP QRGEQVIAWV RRFLDESLPL ENGSYQDVVA FKVVDKQLRI -DATA SEQUENCE QLKNGKETTL RTPAQFVGYR GDAAAPTCIL LKNNGLHIEL QIDANGRIGK -DATA SEQUENCE DDPAHINDVI VEAAISTILD CEDSVAAVDA EDKILLYRNL LGLMQGTLQE -DATA SEQUENCE KMEKNGRQIV RKLNDDRHYT AADGSEISLH GRSLLFIRNV GHLMTIPVIW -DATA SEQUENCE DSEGNEIPEG ILDGVMTGAI ALYDLKVQKN SRTGSVYIVK PKMHGPQEVA -DATA SEQUENCE FANKLFTRIE TMLGMAPNTL KMGIMDEERR TSLNLRSCIA QARNRVAFIN -DATA SEQUENCE TGFLDRTGDE MHSVMEAGPM LRKNQMKSTP WIKAYERNNV LSGLFCGLRG -DATA SEQUENCE KAQIGKGMWA MPDLMADMYS QKGDQLRAGA NTAWVPSPTA ATLHALHYHQ -DATA SEQUENCE TNVQSVQANI AQTEFNAEFE PLLDDLLTIP VAENANWSAQ EIQQELDNNV -DATA SEQUENCE QGILGYVVRW VEQGIGCSKV PDIHNVALME DRATLRISSQ HIANWLRHGI -DATA SEQUENCE LTKEQVQASL ENMAKVVDQQ NAGDPAYRPM AGNFANSCAF KAASDLIFLG -DATA SEQUENCE VKQPNGYTEP LLHAWRLREK ESHLEHHHHH H - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %-4s %8.2f - - 5 I C 175.64 - 5 I H 9.11 - 5 I CA 59.20 - 5 I CB 41.08 - 5 I N 121.58 - 6 T C 174.35 - 6 T H 8.58 - 6 T CA 61.57 - 6 T CB 69.90 - 6 T N 121.58 - 7 Q C 174.68 - 7 Q H 8.68 - 7 Q CA 55.32 - 7 Q CB 30.38 - 7 Q N 127.48 - 8 S C 174.76 - 8 S CA 60.66 - 10 L C 176.45 - 10 L H 8.16 - 10 L CA 53.81 - 10 L CB 43.81 - 10 L N 117.23 - 11 R C 175.91 - 11 R H 8.73 - 11 R CA 55.43 - 11 R CB 32.29 - 11 R N 121.84 - 12 I C 175.83 - 12 I H 9.28 - 12 I CA 60.49 - 12 I CB 42.27 - 12 I N 124.40 - 13 D C 176.77 - 13 D H 9.07 - 13 D CA 56.88 - 13 D CB 44.05 - 13 D N 127.99 - 14 A C 180.14 - 14 A H 8.95 - 14 A CA 56.14 - 14 A CB 18.63 - 14 A N 130.11 - 15 N C 178.72 - 15 N H 8.42 - 15 N CA 55.92 - 15 N CB 37.22 - 15 N N 118.21 - 16 F C 176.30 - 16 F H 9.63 - 16 F CA 62.89 - 16 F CB 40.21 - 16 F N 125.89 - 17 K C 177.39 - 17 K H 9.08 - 17 K CA 60.17 - 17 K CB 32.68 - 17 K N 120.19 - 18 R C 177.82 - 18 R H 7.72 - 18 R CA 59.90 - 18 R CB 29.81 - 18 R N 117.00 - 19 F C 177.55 - 19 F H 7.89 - 19 F CA 60.60 - 19 F CB 38.42 - 19 F N 120.02 - 20 V C 177.88 - 20 V H 8.25 - 20 V CA 67.02 - 20 V CB 31.96 - 20 V N 120.80 - 21 D C 178.51 - 21 D H 8.99 - 21 D CA 57.77 - 21 D CB 40.57 - 21 D N 119.59 - 22 E C 177.88 - 22 E H 8.84 - 22 E CA 57.45 - 22 E CB 30.53 - 22 E N 113.73 - 23 E C 176.92 - 23 E H 7.91 - 23 E CA 57.86 - 23 E CB 30.41 - 23 E N 116.23 - 24 V C 177.61 - 24 V H 7.16 - 24 V CA 65.04 - 24 V CB 31.96 - 24 V N 117.35 - 25 L C 177.50 - 25 L H 8.61 - 25 L CA 58.81 - 25 L CB 39.49 - 25 L N 118.21 - 31 D C 177.25 - 31 D H 8.24 - 31 D CA 53.97 - 31 D CB 42.96 - 31 D N 121.92 - 35 F C 177.71 - 35 F H 8.40 - 35 F CA 61.42 - 35 F CB 38.78 - 35 F N 121.06 - 36 W C 179.24 - 36 W H 8.61 - 36 W CA 60.66 - 36 W CB 29.69 - 36 W N 119.33 - 37 R C 178.97 - 37 R H 8.19 - 37 R CA 59.79 - 37 R CB 29.69 - 37 R N 121.75 - 38 N C 178.34 - 38 N H 8.82 - 38 N CA 56.03 - 38 N CB 38.18 - 38 N N 119.33 - 39 F C 178.04 - 39 F H 8.95 - 39 F CA 57.99 - 39 F CB 38.06 - 39 F N 125.20 - 40 D C 179.27 - 40 D H 8.54 - 40 D CA 58.26 - 40 D CB 42.60 - 40 D N 120.71 - 41 E C 178.61 - 41 E H 8.08 - 41 E CA 60.11 - 41 E CB 29.57 - 41 E N 119.76 - 42 I C 178.01 - 42 I H 8.30 - 42 I CA 66.83 - 42 I CB 37.70 - 42 I N 119.59 - 43 V C 177.55 - 43 V H 8.61 - 43 V CA 67.92 - 43 V CB 31.60 - 43 V N 120.37 - 44 H C 177.33 - 44 H H 8.42 - 44 H CA 62.21 - 44 H CB 28.02 - 44 H N 115.54 - 45 D C 178.80 - 45 D H 8.67 - 45 D CA 56.63 - 45 D CB 40.95 - 45 D N 117.78 - 46 L C 178.64 - 46 L H 8.68 - 46 L CA 56.90 - 46 L CB 42.00 - 46 L N 116.92 - 47 A C 176.79 - 47 A H 8.99 - 47 A CA 57.72 - 47 A CB 16.24 - 47 A N 123.99 - 48 P C 179.95 - 48 P CA 66.61 - 48 P CB 30.86 - 49 E C 178.07 - 49 E H 6.88 - 49 E CA 58.98 - 49 E CB 29.20 - 49 E N 118.94 - 50 N C 179.60 - 50 N H 8.12 - 50 N CA 55.37 - 50 N CB 40.72 - 50 N N 120.30 - 51 R C 179.60 - 51 R H 8.49 - 51 R CA 60.76 - 51 R CB 30.03 - 51 R N 119.96 - 52 Q C 179.33 - 52 Q H 8.01 - 52 Q CA 58.99 - 52 Q CB 27.77 - 52 Q N 122.18 - 53 L C 180.81 - 53 L H 8.12 - 53 L CA 58.12 - 53 L CB 40.60 - 53 L N 120.30 - 54 L C 179.46 - 54 L H 7.48 - 54 L CA 58.01 - 54 L CB 37.28 - 54 L N 119.88 - 55 A C 181.31 - 55 A H 7.89 - 55 A CA 54.95 - 55 A CB 17.55 - 55 A N 123.69 - 56 E C 178.94 - 56 E H 8.18 - 56 E CA 58.35 - 56 E CB 28.97 - 56 E N 121.49 - 57 R C 180.11 - 57 R H 7.64 - 57 R CA 59.95 - 57 R CB 30.41 - 57 R N 117.44 - 58 D C 178.97 - 58 D H 7.37 - 58 D CA 57.56 - 58 D CB 39.85 - 58 D N 120.45 - 59 R C 179.79 - 59 R H 8.20 - 59 R CA 59.62 - 59 R CB 30.17 - 59 R N 123.73 - 60 I C 177.71 - 60 I H 8.48 - 60 I CA 65.33 - 60 I CB 37.70 - 60 I N 121.49 - 61 Q C 178.26 - 61 Q H 8.54 - 61 Q CA 58.10 - 61 Q CB 28.73 - 61 Q N 119.59 - 62 A C 180.79 - 62 A H 8.12 - 62 A CA 55.44 - 62 A CB 17.43 - 62 A N 121.32 - 63 A C 181.37 - 63 A H 7.75 - 63 A CA 55.05 - 63 A CB 19.47 - 63 A N 121.32 - 64 L C 178.86 - 64 L H 8.78 - 64 L CA 59.30 - 64 L CB 42.00 - 64 L N 123.04 - 65 D C 178.29 - 65 D H 9.27 - 65 D CA 57.07 - 65 D CB 40.57 - 65 D N 119.50 - 66 E C 178.97 - 66 E H 7.66 - 66 E CA 59.24 - 66 E CB 29.33 - 66 E N 117.87 - 67 W C 180.09 - 67 W H 8.39 - 67 W CA 63.65 - 67 W CB 30.41 - 67 W N 122.87 - 68 H C 175.83 - 68 H H 9.22 - 68 H CA 61.15 - 68 H CB 28.25 - 68 H N 117.69 - 69 R C 179.35 - 69 R H 8.31 - 69 R CA 59.08 - 69 R CB 30.88 - 69 R N 116.66 - 70 S C 173.28 - 70 S H 7.64 - 70 S CA 60.47 - 70 S CB 63.53 - 70 S N 113.38 - 71 N H 7.37 - 71 N CA 50.95 - 71 N CB 38.90 - 71 N N 119.59 - 72 P C 177.34 - 72 P CA 64.32 - 72 P CB 33.04 - 73 G C 171.29 - 73 G H 8.81 - 73 G CA 44.29 - 73 G N 107.01 - 74 P C 176.91 - 74 P CA 63.13 - 74 P CB 31.93 - 75 V C 176.37 - 75 V H 8.76 - 75 V CA 63.24 - 75 V CB 30.86 - 75 V N 124.06 - 78 K C 178.33 - 78 K CA 59.20 - 78 K CB 31.34 - 79 A C 180.83 - 79 A H 8.40 - 79 A CA 55.64 - 79 A CB 17.73 - 79 A N 122.83 - 80 A C 181.37 - 80 A H 8.04 - 80 A CA 54.62 - 80 A CB 18.20 - 80 A N 122.78 - 81 Y C 177.23 - 81 Y H 7.95 - 81 Y CA 59.09 - 81 Y CB 39.42 - 81 Y N 120.73 - 82 K C 178.50 - 82 K H 8.74 - 82 K CA 61.14 - 82 K CB 31.93 - 82 K N 117.78 - 83 S C 176.77 - 83 S H 8.22 - 83 S CA 62.34 - 83 S N 114.09 - 84 F C 176.77 - 84 F H 7.85 - 84 F CA 60.44 - 84 F CB 37.87 - 84 F N 123.89 - 85 L C 181.00 - 85 L H 8.27 - 85 L CA 57.15 - 85 L CB 41.08 - 85 L N 118.25 - 86 R C 180.33 - 86 R H 8.65 - 86 R CA 59.41 - 86 R CB 29.69 - 86 R N 122.61 - 87 E C 178.51 - 87 E H 8.28 - 87 E CA 59.35 - 87 E CB 29.09 - 87 E N 123.99 - 88 L C 176.13 - 88 L H 7.82 - 88 L CA 55.05 - 88 L CB 43.20 - 88 L N 117.87 - 89 G C 173.65 - 89 G H 7.55 - 89 G CA 44.20 - 89 G N 103.75 - 90 Y C 175.91 - 90 Y H 8.09 - 90 Y CA 59.79 - 90 Y CB 41.17 - 90 Y N 120.89 - 91 L C 175.40 - 91 L H 6.85 - 91 L CA 53.31 - 91 L CB 43.80 - 91 L N 117.44 - 92 V C 174.31 - 92 V H 8.40 - 92 V CA 58.26 - 92 V CB 31.60 - 92 V N 119.59 - 93 P C 177.02 - 93 P CA 63.45 - 93 P CB 31.48 - 100 V C 175.56 - 100 V H 8.15 - 100 V CA 62.92 - 100 V CB 32.52 - 100 V N 126.28 - 101 E C 174.97 - 101 E H 8.17 - 101 E CA 55.32 - 101 E CB 31.45 - 101 E N 128.59 - 102 T C 174.68 - 102 T H 7.61 - 102 T CA 58.98 - 102 T CB 71.92 - 102 T N 113.56 - 103 T C 174.33 - 103 T H 8.22 - 103 T CA 59.85 - 103 T CB 71.92 - 103 T N 111.93 - 104 G C 177.10 - 104 G CA 46.78 - 105 I C 176.10 - 105 I H 8.52 - 105 I CA 59.36 - 105 I CB 35.26 - 105 I N 126.10 - 106 D C 177.55 - 106 D H 7.82 - 106 D CA 56.13 - 106 D CB 43.57 - 106 D N 127.09 - 107 S C 176.67 - 107 S H 9.51 - 107 S CA 60.92 - 107 S CB 63.06 - 107 S N 118.79 - 108 E C 176.42 - 108 E H 10.14 - 108 E CA 61.30 - 108 E CB 29.31 - 108 E N 125.23 - 109 I C 177.39 - 109 I H 7.36 - 109 I CA 62.27 - 109 I CB 38.46 - 109 I N 112.77 - 112 Q C 172.32 - 112 Q H 7.17 - 112 Q CA 54.67 - 112 Q CB 34.71 - 112 Q N 118.56 - 113 A C 175.53 - 113 A H 6.83 - 113 A CA 52.39 - 113 A CB 20.90 - 113 A N 119.76 - 114 G C 168.80 - 114 G H 7.82 - 114 G CA 44.48 - 114 G N 108.04 - 115 P C 174.33 - 115 P CA 63.22 - 115 P CB 34.30 - 116 Q C 174.49 - 116 Q H 8.18 - 116 Q CA 54.21 - 116 Q CB 34.79 - 116 Q N 123.25 - 117 L C 175.89 - 117 L H 7.56 - 117 L CA 53.71 - 117 L CB 44.23 - 117 L N 126.35 - 118 V C 174.88 - 118 V H 7.62 - 118 V CA 61.96 - 118 V CB 33.08 - 118 V N 120.95 - 119 V C 171.50 - 119 V H 8.54 - 119 V CA 56.11 - 119 V CB 34.97 - 119 V N 119.89 - 120 P C 178.20 - 120 P CA 62.00 - 120 P CB 32.76 - 121 A C 175.59 - 121 A H 8.74 - 121 A CA 53.27 - 121 A CB 17.37 - 121 A N 125.50 - 122 M C 173.12 - 122 M H 6.22 - 122 M CA 56.13 - 122 M CB 34.78 - 122 M N 110.99 - 123 N C 173.63 - 123 N H 7.18 - 123 N CA 51.87 - 123 N CB 39.89 - 123 N N 117.09 - 125 R C 178.66 - 125 R CA 59.90 - 125 R CB 29.43 - 126 Y C 179.57 - 126 Y H 8.03 - 126 Y CA 58.66 - 126 Y CB 36.56 - 126 Y N 117.34 - 127 A C 178.33 - 127 A H 8.50 - 127 A CA 55.80 - 127 A CB 17.49 - 127 A N 122.53 - 128 L C 178.28 - 128 L H 8.52 - 128 L CA 58.28 - 128 L CB 42.03 - 128 L N 119.19 - 129 N C 178.09 - 129 N H 8.07 - 129 N CA 55.32 - 129 N CB 37.63 - 129 N N 115.52 - 130 A C 178.95 - 130 A H 8.09 - 130 A CA 54.40 - 130 A CB 20.46 - 130 A N 121.86 - 131 A C 179.89 - 131 A H 8.41 - 131 A CA 54.94 - 131 A CB 17.84 - 131 A N 120.22 - 132 N C 176.61 - 132 N H 7.91 - 132 N CA 53.00 - 132 N CB 38.58 - 132 N N 113.56 - 133 A C 176.48 - 133 A H 7.76 - 133 A CA 52.79 - 133 A CB 17.84 - 133 A N 122.87 - 134 R C 172.88 - 134 R H 6.71 - 134 R CA 56.88 - 134 R CB 31.34 - 134 R N 120.90 - 135 W C 175.83 - 135 W H 7.13 - 135 W CA 54.56 - 135 W CB 31.22 - 135 W N 115.44 - 136 G C 172.23 - 136 G H 8.96 - 136 G CA 44.62 - 136 G N 110.31 - 137 S C 177.74 - 137 S H 8.78 - 137 S CA 58.32 - 137 S CB 61.85 - 137 S N 115.58 - 138 L C 178.34 - 138 L H 9.98 - 138 L CA 56.47 - 138 L CB 42.24 - 138 L N 135.61 - 139 Y C 178.34 - 139 Y H 7.33 - 139 Y CA 57.83 - 139 Y CB 35.07 - 139 Y N 118.30 - 140 D C 179.43 - 140 D H 8.60 - 140 D CA 57.56 - 140 D CB 41.05 - 140 D N 120.63 - 141 A C 179.49 - 141 A H 7.69 - 141 A CA 54.95 - 141 A CB 18.75 - 141 A N 120.89 - 142 L C 180.22 - 142 L H 8.12 - 142 L CA 56.69 - 142 L CB 43.44 - 142 L N 116.14 - 143 Y C 178.97 - 143 Y H 8.80 - 143 Y CA 62.56 - 143 Y CB 38.66 - 143 Y N 120.37 - 144 G C 173.19 - 144 G H 7.87 - 144 G CA 45.76 - 144 G N 104.59 - 145 S C 172.71 - 145 S H 7.40 - 145 S CA 57.86 - 145 S CB 66.58 - 145 S N 116.14 - 146 D C 176.87 - 146 D H 8.68 - 146 D CA 53.20 - 146 D CB 39.49 - 146 D N 116.75 - 147 I C 176.30 - 147 I H 7.50 - 147 I CA 64.90 - 147 I CB 37.23 - 147 I N 119.85 - 148 I C 174.72 - 148 I H 6.52 - 148 I CA 56.14 - 148 I CB 37.22 - 148 I N 118.56 - 150 Q C 175.64 - 150 Q H 8.74 - 150 Q CA 55.33 - 150 Q CB 29.21 - 150 Q N 123.30 - 154 M C 176.54 - 154 M H 8.49 - 154 M CA 55.68 - 154 M CB 32.80 - 154 M N 121.23 - 159 D C 174.57 - 159 D H 8.12 - 159 D CA 49.91 - 159 D CB 42.66 - 159 D N 129.56 - 160 P C 178.95 - 160 P CA 64.43 - 160 P CB 32.05 - 161 Q C 178.63 - 161 Q H 8.17 - 161 Q CA 59.15 - 161 Q CB 28.13 - 161 Q N 119.02 - 162 R C 179.60 - 162 R H 7.41 - 162 R CA 59.09 - 162 R CB 28.48 - 162 R N 122.70 - 163 G C 175.70 - 163 G H 8.97 - 163 G CA 47.64 - 163 G N 107.32 - 164 E C 179.57 - 164 E H 8.29 - 164 E CA 59.79 - 164 E CB 29.31 - 164 E N 120.39 - 165 Q C 179.73 - 165 Q H 7.49 - 165 Q CA 58.82 - 165 Q CB 29.79 - 165 Q N 118.34 - 166 V C 176.77 - 166 V H 8.07 - 166 V CA 66.83 - 166 V CB 31.34 - 166 V N 123.29 - 167 I C 180.11 - 167 I H 8.51 - 167 I CA 65.88 - 167 I CB 39.06 - 167 I N 120.27 - 168 A C 179.95 - 168 A H 8.23 - 168 A CA 55.27 - 168 A CB 18.32 - 168 A N 122.35 - 169 W C 180.67 - 169 W H 8.18 - 169 W CA 62.11 - 169 W CB 31.10 - 169 W N 122.44 - 170 V C 177.55 - 170 V H 8.53 - 170 V CA 67.45 - 170 V CB 31.34 - 170 V N 119.02 - 171 R C 177.88 - 171 R H 8.40 - 171 R CA 59.36 - 171 R CB 31.57 - 171 R N 119.88 - 172 R C 178.39 - 172 R H 7.56 - 172 R CA 59.52 - 172 R CB 29.20 - 172 R N 117.48 - 173 F C 177.88 - 173 F H 7.68 - 173 F CA 60.98 - 173 F CB 38.46 - 173 F N 121.73 - 174 L C 178.33 - 174 L H 8.56 - 174 L CA 58.12 - 174 L CB 40.25 - 174 L N 122.27 - 175 D C 178.07 - 175 D H 7.95 - 175 D CA 57.80 - 175 D CB 40.60 - 175 D N 118.34 - 176 E C 178.79 - 176 E H 7.61 - 176 E CA 58.34 - 176 E CB 30.38 - 176 E N 116.46 - 177 S C 173.90 - 177 S H 7.97 - 177 S CA 61.03 - 177 S CB 64.72 - 177 S N 113.73 - 178 L C 173.04 - 178 L H 8.57 - 178 L CA 53.43 - 178 L CB 41.91 - 178 L N 123.64 - 179 P C 178.55 - 179 P CA 64.04 - 179 P CB 31.94 - 180 L C 178.36 - 180 L H 8.74 - 180 L CA 53.57 - 180 L CB 41.20 - 180 L N 119.88 - 181 E C 176.51 - 181 E H 9.12 - 181 E CA 59.39 - 181 E CB 29.38 - 181 E N 122.69 - 182 N C 172.77 - 182 N H 7.50 - 182 N CA 53.07 - 182 N CB 41.44 - 182 N N 115.05 - 183 G C 172.23 - 183 G H 7.87 - 183 G CA 44.41 - 183 G N 106.04 - 184 S C 176.98 - 184 S H 8.13 - 184 S CA 54.56 - 184 S CB 64.61 - 184 S N 112.96 - 185 Y C 179.76 - 185 Y H 11.02 - 185 Y CA 62.92 - 185 Y CB 38.94 - 185 Y N 129.62 - 186 Q C 177.23 - 186 Q H 9.31 - 186 Q CA 59.09 - 186 Q CB 28.84 - 186 Q N 120.47 - 187 D C 174.92 - 187 D H 8.14 - 187 D CA 54.13 - 187 D CB 42.86 - 187 D N 117.91 - 188 V C 176.05 - 188 V H 6.93 - 188 V CA 63.83 - 188 V CB 32.52 - 188 V N 120.56 - 189 V C 175.38 - 189 V H 8.87 - 189 V CA 60.98 - 189 V CB 33.83 - 189 V N 116.29 - 190 A C 174.01 - 190 A H 7.40 - 190 A CA 52.55 - 190 A CB 21.98 - 190 A N 120.93 - 191 F C 174.61 - 191 F H 8.88 - 191 F CA 56.58 - 191 F CB 43.32 - 191 F N 117.78 - 192 K C 173.30 - 192 K H 8.91 - 192 K CA 55.65 - 192 K CB 36.15 - 192 K N 117.69 - 193 V C 176.19 - 193 V H 8.61 - 193 V CA 61.74 - 193 V CB 31.60 - 193 V N 123.04 - 194 V C 175.94 - 194 V H 8.86 - 194 V CA 61.26 - 194 V CB 34.95 - 194 V N 128.73 - 195 D C 175.18 - 195 D H 9.44 - 195 D CA 55.82 - 195 D CB 39.49 - 195 D N 130.20 - 196 K C 174.69 - 196 K H 8.76 - 196 K CA 57.94 - 196 K CB 30.17 - 196 K N 108.17 - 197 Q C 173.90 - 197 Q H 7.92 - 197 Q CA 53.75 - 197 Q CB 32.32 - 197 Q N 117.00 - 198 L C 175.40 - 198 L H 7.85 - 198 L CA 54.35 - 198 L CB 41.05 - 198 L N 123.47 - 199 R C 174.85 - 199 R H 9.44 - 199 R CA 53.64 - 199 R CB 30.65 - 199 R N 127.87 - 200 I C 174.47 - 200 I H 8.54 - 200 I CA 61.31 - 200 I CB 40.57 - 200 I N 124.33 - 201 Q C 175.37 - 201 Q H 8.83 - 201 Q CA 55.08 - 201 Q CB 30.05 - 201 Q N 127.61 - 202 L C 179.70 - 202 L H 8.83 - 202 L CA 53.69 - 202 L CB 43.20 - 202 L N 126.49 - 203 K C 176.60 - 203 K H 8.84 - 203 K CA 58.97 - 203 K CB 32.56 - 203 K N 121.75 - 205 G C 174.66 - 205 G H 8.24 - 205 G CA 45.29 - 205 G N 108.21 - 206 K C 174.50 - 206 K H 7.73 - 206 K CA 55.71 - 206 K CB 33.16 - 206 K N 121.40 - 207 E C 176.02 - 207 E H 8.33 - 207 E CA 54.51 - 207 E CB 33.16 - 207 E N 120.11 - 208 T C 172.04 - 208 T H 9.47 - 208 T CA 59.02 - 208 T CB 71.36 - 208 T N 120.37 - 209 T C 174.63 - 209 T H 8.68 - 209 T CA 59.46 - 209 T CB 71.96 - 209 T N 112.87 - 210 L C 177.44 - 210 L H 8.59 - 210 L CA 55.82 - 210 L CB 43.08 - 210 L N 121.14 - 211 R C 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I C 174.63 - 327 I H 8.70 - 327 I CA 60.06 - 327 I CB 42.36 - 327 I N 120.80 - 328 S C 173.49 - 328 S H 8.36 - 328 S CA 56.39 - 328 S CB 65.08 - 328 S N 118.13 - 329 L C 176.54 - 329 L H 9.28 - 329 L CA 52.99 - 329 L CB 44.28 - 329 L N 124.68 - 330 H C 178.80 - 330 H H 8.79 - 330 H CA 57.12 - 330 H CB 30.65 - 330 H N 123.56 - 331 G C 172.37 - 331 G H 9.25 - 331 G CA 46.32 - 331 G N 111.83 - 332 R C 175.83 - 332 R H 6.91 - 332 R CA 53.86 - 332 R CB 32.92 - 332 R N 116.75 - 333 S C 174.85 - 333 S H 9.87 - 333 S CA 59.30 - 333 S CB 65.08 - 333 S N 120.02 - 334 L C 175.23 - 334 L H 8.72 - 334 L CA 56.85 - 334 L CB 41.65 - 334 L N 130.02 - 335 L C 176.95 - 335 L H 10.07 - 335 L CA 55.05 - 335 L CB 41.41 - 335 L N 128.90 - 336 F C 175.94 - 336 F H 9.54 - 336 F CA 53.53 - 336 F CB 41.76 - 336 F N 125.45 - 337 I C 176.54 - 337 I H 9.23 - 337 I CA 60.76 - 337 I CB 42.00 - 337 I N 119.85 - 338 R C 177.01 - 338 R H 8.84 - 338 R CA 55.33 - 338 R CB 32.08 - 338 R N 127.52 - 339 N C 172.40 - 339 N H 7.57 - 339 N CA 52.83 - 339 N CB 43.32 - 339 N N 126.23 - 340 V C 177.20 - 340 V H 9.01 - 340 V CA 63.21 - 340 V CB 32.32 - 340 V N 110.88 - 342 H C 176.88 - 342 H CA 55.96 - 342 H CB 32.34 - 343 L C 177.65 - 343 L H 7.38 - 343 L CA 59.71 - 343 L CB 43.02 - 343 L N 117.68 - 344 M C 179.44 - 344 M H 9.00 - 344 M CA 55.35 - 344 M CB 31.11 - 344 M N 114.77 - 345 T C 172.88 - 345 T H 8.37 - 345 T CA 60.73 - 345 T CB 70.01 - 345 T N 113.35 - 346 I C 173.82 - 346 I H 8.33 - 346 I CA 56.48 - 346 I CB 43.76 - 346 I N 120.18 - 347 P C 173.49 - 347 P CA 62.27 - 347 P CB 28.72 - 348 V C 172.34 - 348 V H 7.84 - 348 V CA 63.03 - 348 V CB 35.14 - 348 V N 122.83 - 349 I C 172.47 - 349 I H 6.10 - 349 I CA 59.20 - 349 I CB 42.86 - 349 I N 116.12 - 350 W C 175.51 - 350 W H 9.67 - 350 W CA 57.26 - 350 W CB 34.19 - 350 W N 127.22 - 351 D C 178.36 - 351 D H 8.68 - 351 D CA 52.52 - 351 D CB 41.79 - 351 D N 119.96 - 352 S C 176.29 - 352 S H 10.03 - 352 S CA 61.52 - 352 S CB 63.30 - 352 S N 115.26 - 353 E C 176.64 - 353 E H 8.33 - 353 E CA 55.80 - 353 E CB 30.27 - 353 E N 121.50 - 354 G C 174.86 - 354 G H 8.40 - 354 G CA 45.43 - 354 G N 108.43 - 355 N C 176.29 - 355 N H 8.85 - 355 N CA 53.16 - 355 N CB 39.06 - 355 N N 120.82 - 356 E C 176.99 - 356 E H 8.90 - 356 E CA 56.45 - 356 E CB 30.98 - 356 E N 123.72 - 361 I C 176.51 - 361 I CA 66.26 - 361 I CB 37.51 - 362 L C 177.55 - 362 L H 7.46 - 362 L CA 59.36 - 362 L CB 41.67 - 362 L N 121.07 - 363 D C 180.19 - 363 D H 9.40 - 363 D CA 57.58 - 363 D CB 40.60 - 363 D N 115.86 - 364 G C 174.73 - 364 G H 8.04 - 364 G CA 48.02 - 364 G N 110.05 - 365 V C 177.58 - 365 V H 8.12 - 365 V CA 66.93 - 365 V CB 31.45 - 365 V N 122.53 - 366 M C 178.82 - 366 M H 8.29 - 366 M CA 55.54 - 366 M CB 28.60 - 366 M N 113.64 - 367 T C 176.05 - 367 T H 8.75 - 367 T CA 68.16 - 367 T N 115.26 - 368 G C 173.17 - 368 G H 8.19 - 368 G CA 47.59 - 368 G N 108.00 - 369 A C 178.66 - 369 A H 8.32 - 369 A CA 55.21 - 369 A CB 16.89 - 369 A N 122.18 - 370 I C 178.04 - 370 I H 8.20 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384 G CA 46.51 - 384 G N 111.25 - 385 S C 171.18 - 385 S H 8.35 - 385 S CA 58.84 - 385 S CB 67.17 - 385 S N 115.62 - 386 V C 173.57 - 386 V H 7.53 - 386 V CA 60.49 - 386 V CB 34.71 - 386 V N 121.66 - 387 Y C 173.90 - 387 Y H 9.38 - 387 Y CA 56.90 - 387 Y CB 39.61 - 387 Y N 127.01 - 388 I C 176.62 - 388 I H 8.57 - 388 I CA 59.98 - 388 I CB 38.90 - 388 I N 123.47 - 389 V C 174.39 - 389 V H 9.48 - 389 V CA 62.23 - 389 V CB 32.32 - 389 V N 128.39 - 390 K C 174.06 - 390 K H 9.45 - 390 K CA 49.18 - 390 K CB 32.20 - 390 K N 129.69 - 391 P C 176.44 - 391 P CA 62.63 - 391 P CB 33.20 - 392 K C 175.70 - 392 K H 10.25 - 392 K CA 58.40 - 392 K CB 34.92 - 392 K N 114.59 - 393 M C 178.17 - 393 M H 8.87 - 393 M CA 57.56 - 393 M CB 34.43 - 393 M N 117.77 - 394 H C 174.84 - 394 H H 9.72 - 394 H CA 55.37 - 394 H CB 32.31 - 394 H N 127.19 - 395 G CA 45.46 - 395 G H 8.65 - 395 G N 108.53 - 396 P C 179.20 - 396 P CA 66.26 - 396 P CB 33.00 - 397 Q C 180.35 - 397 Q H 8.54 - 397 Q CA 59.20 - 397 Q CB 27.18 - 397 Q N 121.42 - 398 E C 180.05 - 398 E H 8.31 - 398 E CA 60.76 - 398 E CB 28.96 - 398 E N 121.16 - 399 V C 178.17 - 399 V H 7.62 - 399 V CA 66.10 - 399 V CB 30.62 - 399 V N 123.38 - 400 A C 180.83 - 400 A H 8.72 - 400 A CA 55.48 - 400 A CB 17.13 - 400 A N 124.66 - 401 F C 176.42 - 401 F H 8.17 - 401 F CA 61.41 - 401 F CB 39.18 - 401 F N 119.72 - 402 A C 177.64 - 402 A H 7.54 - 402 A CA 55.21 - 402 A CB 18.08 - 402 A N 121.24 - 403 N C 177.31 - 403 N H 8.67 - 403 N CA 58.01 - 403 N CB 40.13 - 403 N N 116.89 - 404 K C 178.12 - 404 K H 8.43 - 404 K CA 60.06 - 404 K CB 32.05 - 404 K N 124.06 - 405 L C 177.77 - 405 L H 8.39 - 405 L CA 58.23 - 405 L CB 40.36 - 405 L N 120.73 - 406 F C 177.39 - 406 F H 8.71 - 406 F CA 59.52 - 406 F CB 35.61 - 406 F N 118.94 - 407 T C 176.85 - 407 T H 8.22 - 407 T CA 66.61 - 407 T CB 69.30 - 407 T N 118.17 - 408 R C 180.22 - 408 R H 8.35 - 408 R CA 56.61 - 408 R CB 28.13 - 408 R N 120.99 - 409 I C 177.10 - 409 I H 8.60 - 409 I CA 65.99 - 409 I CB 37.87 - 409 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0.915067897232 A -559 0.903033937136 N -560 0.87621712344 I -561 0.807757834379 A -563 0.711530443122 T -565 0.787946342751 F -568 0.897063583267 E -569 0.93183864316 F -570 0.936919125392 E -571 0.915493998958 P -572 0.904733063574 L -573 0.909167478777 L -574 0.929601161679 D -575 0.929918531384 D -576 0.892812685356 L -577 0.859155770239 L -578 0.829420212909 T -579 0.838032614127 I -580 0.840198727213 P -581 0.837137932327 V -582 0.804916177902 A -588 0.863187944992 S -589 0.897577684294 A -590 0.905144700986 Q -591 0.901520888653 E -592 0.890206880401 I -593 0.885105164117 Q -594 0.881509806234 Q -595 0.887814649333 E -596 0.898847957742 L -597 0.914050167458 D -598 0.91773825769 N -599 0.920298699723 N -600 0.921314771471 V -601 0.92037831052 Q -602 0.902897852213 G -603 0.884678696627 I -604 0.880587994735 L -605 0.893328000044 G -606 0.910877039441 Y -607 0.91942798797 V -608 0.925025690602 V -609 0.929029190529 R -610 0.93115461627 W -611 0.918440564062 V -612 0.889161196441 E -613 0.853014300148 Q -614 0.815375894849 G -615 0.798226323458 I -616 0.790630758957 G -617 0.813979338061 C -620 0.876934670085 V -621 0.878682119212 P -622 0.862723717705 D -624 0.68598410772 H -626 0.631321130936 V -627 0.707465331102 A -629 0.854130779692 M -632 0.867296114314 R -633 0.861942221736 A -634 0.852621104282 T -635 0.855717086166 L -636 0.870365724556 R -639 0.916204140701 S -640 0.920514282039 Q -641 0.932416450277 H -642 0.929850209244 I -643 0.927926056192 A -644 0.921252684956 N -645 0.919869857917 W -646 0.908460804802 L -647 0.88708077134 R -648 0.841886698888 H -649 0.837965808591 G -650 0.849438122601 I -651 0.897637232777 L -652 0.913004610933 T -653 0.924371678748 K -654 0.923932707057 E -655 0.919205942276 Q -656 0.91076266304 V -657 0.906710639365 Q -658 0.904694457615 A -659 0.909225529564 S -660 0.911764245272 L -661 0.916594454985 E -662 0.909871414894 N -663 0.905699458591 M -664 0.904628999748 A -665 0.912981144592 K -666 0.92160570163 V -667 0.927650486178 V -668 0.926999823205 D -669 0.905138709985 Q -670 0.868091693038 Q -671 0.842363299844 N -672 0.843842198104 A -674 0.854891024102 D -676 0.780750477843 A -677 0.780437501033 Y -678 0.826586790116 R -679 0.867943667723 P -680 0.892289607102 M -681 0.860046351277 A -683 0.817455706313 N -684 0.829119966006 F -685 0.827304133477 A -686 0.850041409452 N -687 0.870858045457 S -688 0.904193146297 C -689 0.905700404174 A -690 0.90472178272 F -691 0.891186287577 K -692 0.881101815696 A -693 0.882829763325 A -694 0.892960436739 S -695 0.907928970929 D -696 0.908670525322 L -697 0.913533304916 I -698 0.918030846763 F -699 0.916534537711 L -700 0.906979060932 G -701 0.876691910536 V -702 0.845498536996 K -703 0.828200790794 Q -704 0.82903460628 P -705 0.840707990708 N -706 0.831906921525 G -707 0.856070498083 Y -708 0.887249427666 T -709 0.936372734079 E -710 0.934898643556 P -711 0.927027491784 L -712 0.924539634457 L -713 0.932003157574 H -714 0.928407389636 A -715 0.916421851476 W -716 0.907270686373 R -717 0.912892363777 L -718 0.921610928239 R -719 0.925767894972 E -723 0.792363291579 H - -pH -5.00 diff --git a/train_model/shifts/maxacal.tab b/train_model/shifts/maxacal.tab deleted file mode 100644 index 7da875d..0000000 --- a/train_model/shifts/maxacal.tab +++ /dev/null @@ -1,1609 +0,0 @@ -REMARK # maxacal (serine protease PB 92), from: R. Boelens -REMARK # changed 85_S into 85_N in the pdb file to fit nmr seq. -REMARK # subtracted 0.8 ppm from all N shifts! -REMARK # added 0.725 ppm to all C' shifts! -REMARK # outliers for CA/CB shift predictions: -REMARK # 69 T CB 74.93 -REMARK # 173 A CB 25.85 -REMARK # 201 S CB 60.12 -REMARK # backbone atoms with bfactor 1.5 larger than the average: -REMARK # 1 A C 171.08 -REMARK # 1 A CA 50.47 -REMARK # 1 A CB 17.15 -REMARK # 1 A HA 4.02 -REMARK # 51 P C 177.42 -REMARK # 51 P CA 64.01 -REMARK # 51 P CB 31.62 -REMARK # 51 P HA 4.17 -REMARK # 52 G HA2 4.17 -REMARK # 52 G HA3 3.76 -REMARK # 52 G N 110.23 -REMARK # 53 E C 172.15 -REMARK # 53 E CA 53.44 -REMARK # 53 E CB 30.77 -REMARK # 53 E HA 4.91 -REMARK # 53 E N 117.95 -REMARK # 54 P C 178.46 -REMARK # 54 P CA 65.56 -REMARK # 54 P CB 33.64 -REMARK # 54 P HA 4.39 -REMARK # 55 S C 174.97 -REMARK # 55 S CA 56.70 -REMARK # 55 S CB 64.56 -REMARK # 55 S HA 4.65 -REMARK # 55 S N 113.73 -REMARK # 100 G C 171.45 -REMARK # 100 G CA 45.03 -REMARK # 100 G HA2 3.96 -REMARK # 100 G HA3 4.64 -REMARK # 100 G N 111.31 -REMARK # 126 S C 173.41 -REMARK # 126 S CA 54.80 -REMARK # 126 S CB 65.71 -REMARK # 126 S HA 5.17 -REMARK # 126 S N 115.98 -REMARK # 127 P C 176.46 -REMARK # 127 P CA 64.17 -REMARK # 127 P CB 32.34 -REMARK # 127 P HA 4.74 -REMARK # 128 S C 170.51 -REMARK # 128 S CA 55.35 -REMARK # 128 S CB 64.15 -REMARK # 128 S HA 4.93 -REMARK # 128 S N 113.62 -REMARK # 129 P C 176.14 -REMARK # 129 P CA 61.95 -REMARK # 129 P CB 31.97 -REMARK # 129 P HA 3.32 -REMARK # 130 S C 174.17 -REMARK # 130 S CA 57.14 -REMARK # 130 S CB 64.82 -REMARK # 130 S HA 4.57 -REMARK # 130 S N 111.81 -REMARK # 177 N C 174.00 -REMARK # 177 N CA 52.59 -REMARK # 177 N CB 38.88 -REMARK # 177 N HA 4.91 -REMARK # 177 N N 119.84 -REMARK # 252 G C 174.64 -REMARK # 252 G CA 46.37 -REMARK # 252 G HA2 4.25 -REMARK # 252 G HA3 3.69 -REMARK # 252 G N 102.40 -REMARK # 269 R C 181.76 -REMARK # 269 R CA 59.44 -REMARK # 269 R CB 31.49 -REMARK # 269 R HA 3.80 -REMARK # 269 R N 128.79 - -DATA FIRST_RESID 1 -DATA SEQUENCE AQSVPWGISR VQAPAAHNRG LTGSGVKVAV LDTGISTHPD LNIRGGASFV -DATA SEQUENCE PGEPSTQDGN GHGTHVAGTI AALNNSIGVL GVAPNAELYA VKVLGASGSG -DATA SEQUENCE SVSSIAQGLE WAGNNGMHVA NLSLGSPSPS ATLEQAVNSA TSRGVLVVAA -DATA SEQUENCE SGNSGAGSIS YPARYANAMA VGATDQNNNR ASFSQYGAGL DIVAPGVNVQ -DATA SEQUENCE STYPGSTYAS LNGTSMATPH VAGAAALVKQ KNPSWSNVQI RNHLKNTATS -DATA SEQUENCE LGSTNLYGSG LVNAEAATR - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 Q C 173.655 - 2 Q CA 53.340 - 2 Q CB 31.010 - 2 Q HA 4.190 - 2 Q N 124.545 - 3 S C 172.575 - 3 S CA 56.680 - 3 S CB 64.980 - 3 S HA 4.720 - 3 S N 123.595 - 4 V C 175.185 - 4 V CA 60.210 - 4 V CB 32.020 - 4 V HA 4.420 - 4 V N 123.225 - 5 P C 176.915 - 5 P CA 61.580 - 5 P CB 31.430 - 5 P HA 4.640 - 6 W C 179.465 - 6 W CA 60.650 - 6 W CB 27.170 - 6 W HA 4.630 - 6 W N 123.555 - 7 G C 173.915 - 7 G CA 45.150 - 7 G HA2 3.090 - 7 G HA3 2.790 - 7 G N 118.095 - 8 I C 179.765 - 8 I CA 61.710 - 8 I CB 35.060 - 8 I HA 3.900 - 8 I N 121.845 - 9 S C 177.985 - 9 S CA 60.140 - 9 S CB 60.850 - 9 S HA 4.210 - 9 S N 115.895 - 10 R C 179.455 - 10 R CA 56.670 - 10 R CB 28.380 - 10 R HA 4.530 - 10 R N 125.625 - 11 V C 173.875 - 11 V CA 61.390 - 11 V CB 31.080 - 11 V HA 4.650 - 11 V N 109.735 - 12 Q C 175.125 - 12 Q CA 56.760 - 12 Q CB 26.490 - 12 Q HA 4.170 - 12 Q N 114.145 - 13 A C 177.245 - 13 A CA 57.290 - 13 A CB 19.790 - 13 A HA 4.000 - 13 A N 115.435 - 14 P C 177.955 - 14 P CA 65.890 - 14 P CB 30.460 - 14 P HA 3.990 - 15 A C 181.645 - 15 A CA 54.670 - 15 A CB 18.320 - 15 A HA 4.200 - 15 A N 118.455 - 16 A C 181.035 - 16 A CA 54.940 - 16 A CB 18.760 - 16 A HA 4.240 - 16 A N 120.405 - 17 H C 181.955 - 17 H CA 57.280 - 17 H CB 30.730 - 17 H HA 4.760 - 17 H N 121.225 - 18 N C 177.055 - 18 N CA 55.240 - 18 N CB 38.150 - 18 N HA 4.690 - 18 N N 118.395 - 19 R C 176.405 - 19 R CA 56.250 - 19 R CB 30.590 - 19 R HA 4.610 - 19 R N 118.315 - 20 G C 174.735 - 20 G CA 45.020 - 20 G HA2 4.410 - 20 G HA3 3.860 - 20 G N 107.325 - 21 L C 174.355 - 21 L CA 53.550 - 21 L CB 41.570 - 21 L HA 4.840 - 21 L N 123.235 - 22 T C 175.695 - 22 T CA 61.010 - 22 T CB 71.300 - 22 T HA 4.430 - 22 T N 109.145 - 23 G C 171.205 - 23 G CA 44.600 - 23 G HA2 4.150 - 23 G HA3 3.260 - 23 G N 111.615 - 24 S C 175.915 - 24 S CA 59.280 - 24 S CB 62.990 - 24 S HA 4.070 - 24 S N 112.885 - 25 G C 172.525 - 25 G CA 43.780 - 25 G HA2 4.190 - 25 G HA3 3.850 - 25 G N 115.725 - 26 V C 175.485 - 26 V CA 61.830 - 26 V CB 32.080 - 26 V HA 4.650 - 26 V N 123.005 - 27 K C 176.735 - 27 K CA 57.040 - 27 K CB 33.730 - 27 K HA 5.190 - 27 K N 131.635 - 28 V C 173.955 - 28 V CA 60.640 - 28 V CB 33.830 - 28 V HA 5.000 - 28 V N 126.405 - 29 A C 176.535 - 29 A CA 49.730 - 29 A CB 20.510 - 29 A HA 5.460 - 29 A N 128.385 - 30 V C 175.465 - 30 V CA 62.590 - 30 V CB 32.030 - 30 V HA 4.340 - 30 V N 124.585 - 31 L C 175.155 - 31 L CA 56.240 - 31 L CB 40.450 - 31 L HA 5.920 - 31 L N 134.965 - 32 D C 177.775 - 32 D CA 54.630 - 32 D CB 46.780 - 32 D HA 4.690 - 32 D N 129.835 - 33 T C 173.595 - 33 T CA 63.230 - 33 T CB 69.280 - 33 T HA 5.170 - 33 T N 119.365 - 34 G C 173.015 - 34 G CA 43.430 - 34 G HA2 4.540 - 34 G HA3 3.250 - 34 G N 107.465 - 35 I C 175.295 - 35 I CA 62.010 - 35 I CB 42.420 - 35 I HA 4.110 - 35 I N 112.415 - 36 S C 172.925 - 36 S CA 59.010 - 36 S CB 64.110 - 36 S HA 4.750 - 36 S N 126.095 - 37 T C 175.195 - 37 T CA 63.960 - 37 T CB 69.400 - 37 T HA 4.040 - 37 T N 116.085 - 38 H C 173.875 - 38 H CA 55.540 - 38 H CB 34.930 - 38 H HA 4.760 - 38 H N 129.005 - 39 P C 176.905 - 39 P CA 64.650 - 39 P CB 31.890 - 39 P HA 4.510 - 40 D C 176.025 - 40 D CA 51.840 - 40 D CB 43.460 - 40 D HA 5.680 - 40 D N 124.055 - 41 L C 177.195 - 41 L CA 53.540 - 41 L CB 48.070 - 41 L HA 4.890 - 41 L N 116.505 - 42 N C 174.135 - 42 N CA 52.090 - 42 N CB 40.150 - 42 N HA 5.050 - 42 N N 121.585 - 43 I C 177.365 - 43 I CA 61.820 - 43 I CB 39.420 - 43 I HA 4.060 - 43 I N 126.475 - 44 R C 176.765 - 44 R CA 55.440 - 44 R CB 29.540 - 44 R HA 4.230 - 44 R N 126.155 - 45 G C 171.875 - 45 G CA 44.950 - 45 G HA2 4.490 - 45 G HA3 4.130 - 45 G N 104.645 - 46 G C 171.385 - 46 G CA 45.350 - 46 G HA2 5.280 - 46 G HA3 3.370 - 46 G N 107.625 - 47 A C 175.195 - 47 A CA 51.340 - 47 A CB 21.950 - 47 A HA 4.170 - 47 A N 120.335 - 48 S C 174.705 - 48 S CA 54.980 - 48 S CB 64.160 - 48 S HA 4.900 - 48 S N 111.765 - 49 F C 175.025 - 49 F CA 57.480 - 49 F CB 39.650 - 49 F HA 4.720 - 49 F N 125.325 - 50 V C 174.775 - 50 V CA 59.690 - 50 V CB 33.110 - 50 V HA 4.380 - 50 V N 123.845 - 52 G C 174.445 - 52 G CA 44.990 - 56 T C 174.135 - 56 T CA 62.840 - 56 T CB 67.920 - 56 T HA 4.040 - 56 T N 111.685 - 57 Q C 175.195 - 57 Q CA 56.250 - 57 Q CB 28.440 - 57 Q HA 4.050 - 57 Q N 119.055 - 58 D C 176.455 - 58 D CA 52.560 - 58 D CB 41.810 - 58 D HA 5.030 - 58 D N 121.355 - 59 G C 173.245 - 59 G CA 45.120 - 59 G HA2 4.310 - 59 G HA3 3.670 - 59 G N 115.835 - 60 N C 174.765 - 60 N CA 55.550 - 60 N CB 42.730 - 60 N HA 4.890 - 60 N N 120.485 - 61 G C 174.155 - 61 G CA 46.710 - 61 G HA2 4.030 - 61 G HA3 2.730 - 61 G N 112.265 - 62 H C 176.415 - 62 H CA 62.090 - 62 H CB 29.000 - 62 H HA 3.940 - 62 H N 121.505 - 63 G C 176.545 - 63 G CA 48.080 - 63 G HA2 3.650 - 63 G HA3 4.600 - 63 G N 107.165 - 64 T C 176.195 - 64 T CA 67.630 - 64 T CB 68.800 - 64 T HA 3.840 - 64 T N 118.665 - 65 H C 180.175 - 65 H CA 60.860 - 65 H CB 31.960 - 65 H HA 4.950 - 65 H N 128.855 - 66 V C 179.365 - 66 V CA 65.670 - 66 V CB 32.510 - 66 V HA 4.270 - 66 V N 122.625 - 67 A C 180.425 - 67 A CA 55.270 - 67 A CB 19.650 - 67 A HA 3.840 - 67 A N 118.375 - 68 G C 179.135 - 68 G CA 46.620 - 68 G HA2 4.370 - 68 G HA3 3.660 - 68 G N 103.915 - 69 T C 175.295 - 69 T CA 66.910 - 69 T HA 4.080 - 69 T N 124.295 - 70 I C 178.575 - 70 I CA 66.510 - 70 I CB 37.740 - 70 I HA 3.430 - 70 I N 117.195 - 71 A C 175.665 - 71 A CA 52.600 - 71 A CB 21.540 - 71 A HA 4.550 - 71 A N 116.025 - 72 A C 179.855 - 72 A CA 53.820 - 72 A CB 18.660 - 72 A HA 4.740 - 72 A N 120.375 - 73 L C 178.745 - 73 L CA 55.070 - 73 L CB 43.140 - 73 L HA 4.010 - 73 L N 120.595 - 74 N C 173.185 - 74 N CA 52.440 - 74 N CB 37.030 - 74 N HA 5.070 - 74 N N 121.845 - 75 N C 174.555 - 75 N CA 52.590 - 75 N CB 35.960 - 75 N HA 4.700 - 75 N N 130.885 - 76 S C 174.105 - 76 S CA 57.530 - 76 S CB 63.590 - 76 S HA 4.820 - 76 S N 111.415 - 77 I C 178.535 - 77 I CA 59.120 - 77 I CB 44.380 - 77 I HA 4.800 - 77 I N 111.375 - 78 G C 176.795 - 78 G CA 50.200 - 78 G HA2 4.040 - 78 G HA3 2.960 - 78 G N 111.645 - 79 V C 173.845 - 79 V CA 58.760 - 79 V CB 33.510 - 79 V HA 5.760 - 79 V N 117.915 - 80 L C 176.005 - 80 L CA 54.490 - 80 L CB 45.740 - 80 L HA 4.460 - 80 L N 121.905 - 81 G C 172.235 - 81 G CA 44.650 - 81 G HA2 4.410 - 81 G HA3 3.150 - 81 G N 117.625 - 82 V C 177.025 - 82 V CA 66.820 - 82 V CB 34.030 - 82 V HA 3.590 - 82 V N 117.135 - 83 A C 174.145 - 83 A CA 48.980 - 83 A CB 19.760 - 83 A HA 4.760 - 83 A N 121.735 - 84 P C 177.405 - 84 P CA 64.680 - 84 P CB 32.850 - 84 P HA 4.010 - 85 N C 174.555 - 85 N CA 51.990 - 85 N CB 38.470 - 85 N HA 5.220 - 85 N N 113.995 - 86 A C 177.995 - 86 A CA 52.630 - 86 A CB 17.920 - 86 A HA 4.670 - 86 A N 122.325 - 87 E C 174.445 - 87 E CA 55.540 - 87 E CB 30.380 - 87 E HA 4.350 - 87 E N 121.795 - 88 L C 176.215 - 88 L CA 54.650 - 88 L CB 45.050 - 88 L HA 4.960 - 88 L N 126.745 - 89 Y C 175.095 - 89 Y CA 56.720 - 89 Y CB 40.620 - 89 Y HA 4.900 - 89 Y N 121.525 - 90 A C 173.925 - 90 A CA 51.240 - 90 A CB 20.360 - 90 A HA 4.320 - 90 A N 127.885 - 91 V C 175.385 - 91 V CA 60.240 - 91 V CB 30.930 - 91 V HA 4.710 - 91 V N 125.495 - 92 K C 175.875 - 92 K CA 56.740 - 92 K CB 32.380 - 92 K HA 4.700 - 92 K N 128.665 - 93 V C 172.805 - 93 V CA 60.030 - 93 V CB 32.440 - 93 V HA 4.500 - 93 V N 119.685 - 94 L C 175.805 - 94 L CA 52.010 - 94 L CB 44.750 - 94 L HA 4.500 - 94 L N 122.195 - 95 G C 175.715 - 95 G CA 43.760 - 95 G HA2 4.420 - 95 G HA3 3.900 - 95 G N 104.605 - 96 A C 180.495 - 96 A CA 55.090 - 96 A CB 17.890 - 96 A HA 4.190 - 96 A N 123.855 - 97 S C 178.335 - 97 S CA 60.460 - 97 S CB 65.140 - 97 S HA 4.470 - 97 S N 109.085 - 98 G C 173.225 - 98 G CA 44.750 - 98 G HA2 4.400 - 98 G HA3 3.330 - 98 G N 111.065 - 99 S C 173.975 - 99 S CA 57.050 - 99 S CB 65.250 - 99 S HA 4.910 - 99 S N 114.205 - 101 S C 175.605 - 101 S CA 56.260 - 101 S CB 65.790 - 101 S HA 4.940 - 101 S N 116.315 - 102 V C 177.965 - 102 V CA 66.820 - 102 V CB 31.310 - 102 V HA 3.790 - 102 V N 120.995 - 103 S C 177.635 - 103 S CA 61.640 - 103 S CB 62.470 - 103 S HA 4.210 - 103 S N 113.065 - 104 S C 176.435 - 104 S CA 62.920 - 104 S CB 63.320 - 104 S HA 4.360 - 104 S N 119.065 - 105 I C 178.155 - 105 I CA 66.200 - 105 I CB 38.170 - 105 I HA 3.420 - 105 I N 121.985 - 106 A C 180.385 - 106 A CA 55.550 - 106 A CB 18.290 - 106 A HA 3.850 - 106 A N 121.065 - 107 Q C 180.085 - 107 Q CA 59.170 - 107 Q CB 28.780 - 107 Q HA 3.780 - 107 Q N 117.155 - 108 G C 175.925 - 108 G CA 47.600 - 108 G HA2 3.590 - 108 G HA3 3.310 - 108 G N 108.375 - 109 L C 179.475 - 109 L CA 58.020 - 109 L CB 42.180 - 109 L HA 3.990 - 109 L N 124.945 - 110 E C 179.855 - 110 E CA 59.100 - 110 E CB 28.780 - 110 E HA 4.130 - 110 E N 121.195 - 111 W C 180.515 - 111 W CA 62.400 - 111 W CB 29.370 - 111 W HA 4.060 - 111 W N 121.005 - 112 A C 179.315 - 112 A CA 55.100 - 112 A CB 16.420 - 112 A HA 3.940 - 112 A N 121.615 - 113 G C 176.075 - 113 G CA 46.760 - 113 G HA2 3.970 - 113 G HA3 3.720 - 113 G N 103.475 - 114 N C 176.805 - 114 N CA 54.660 - 114 N CB 38.300 - 114 N HA 4.560 - 114 N N 120.165 - 115 N C 174.225 - 115 N CA 53.230 - 115 N CB 38.430 - 115 N HA 4.440 - 115 N N 114.915 - 116 G C 175.445 - 116 G CA 47.060 - 116 G HA2 3.890 - 116 G HA3 3.610 - 116 G N 106.895 - 117 M C 176.215 - 117 M CA 53.540 - 117 M CB 33.570 - 117 M HA 4.160 - 117 M N 113.035 - 118 H C 178.205 - 118 H CA 59.040 - 118 H CB 33.060 - 118 H HA 4.900 - 118 H N 119.925 - 119 V C 173.675 - 119 V CA 60.200 - 119 V CB 36.890 - 119 V HA 5.070 - 119 V N 119.435 - 120 A C 173.785 - 120 A CA 49.640 - 120 A CB 20.800 - 120 A HA 5.530 - 120 A N 128.665 - 121 N C 174.235 - 121 N CA 53.950 - 121 N CB 43.380 - 121 N HA 4.890 - 121 N N 123.315 - 122 L C 176.135 - 122 L CA 55.140 - 122 L CB 42.100 - 122 L HA 5.090 - 122 L N 131.935 - 123 S C 173.175 - 123 S CA 58.360 - 123 S CB 59.940 - 123 S HA 4.750 - 123 S N 129.835 - 124 L C 174.865 - 124 L CA 53.700 - 124 L CB 42.810 - 124 L HA 4.700 - 124 L N 114.915 - 125 G C 172.055 - 125 G CA 45.780 - 125 G HA2 4.780 - 125 G HA3 3.960 - 125 G N 106.445 - 131 A C 180.505 - 131 A CA 55.470 - 131 A CB 17.830 - 131 A HA 4.320 - 131 A N 133.815 - 132 T C 177.095 - 132 T CA 66.070 - 132 T CB 68.860 - 132 T HA 3.950 - 132 T N 114.165 - 133 L C 177.805 - 133 L CA 57.280 - 133 L CB 42.490 - 133 L HA 4.130 - 133 L N 121.965 - 134 E C 178.635 - 134 E CA 60.330 - 134 E CB 29.110 - 134 E HA 2.850 - 134 E N 121.565 - 135 Q C 179.155 - 135 Q CA 58.690 - 135 Q CB 27.860 - 135 Q HA 4.050 - 135 Q N 116.055 - 136 A C 180.845 - 136 A CA 54.850 - 136 A CB 19.320 - 136 A HA 4.420 - 136 A N 122.785 - 137 V C 179.845 - 137 V CA 67.180 - 137 V CB 31.500 - 137 V HA 3.550 - 137 V N 120.265 - 138 N C 178.685 - 138 N CA 56.080 - 138 N CB 36.450 - 138 N HA 4.490 - 138 N N 123.285 - 139 S C 178.075 - 139 S CA 61.120 - 139 S CB 62.620 - 139 S HA 4.310 - 139 S N 120.025 - 140 A C 180.615 - 140 A CA 55.690 - 140 A CB 16.640 - 140 A HA 4.060 - 140 A N 122.955 - 141 T C 179.465 - 141 T CA 66.940 - 141 T CB 68.250 - 141 T HA 4.480 - 141 T N 115.645 - 142 S C 176.055 - 142 S CA 61.690 - 142 S CB 62.670 - 142 S HA 4.490 - 142 S N 120.885 - 143 R C 176.745 - 143 R CA 55.800 - 143 R CB 29.740 - 143 R HA 4.530 - 143 R N 120.025 - 144 G C 174.855 - 144 G CA 45.530 - 144 G HA2 4.530 - 144 G HA3 3.970 - 144 G N 106.525 - 145 V C 177.695 - 145 V CA 62.350 - 145 V CB 32.730 - 145 V HA 3.800 - 145 V N 121.835 - 146 L C 174.225 - 146 L CA 54.230 - 146 L CB 41.350 - 146 L HA 4.880 - 146 L N 129.665 - 147 V C 174.025 - 147 V CA 63.100 - 147 V CB 31.460 - 147 V HA 4.330 - 147 V N 132.445 - 148 V C 173.605 - 148 V CA 61.540 - 148 V CB 33.420 - 148 V HA 4.730 - 148 V N 129.525 - 149 A C 174.825 - 149 A CA 49.940 - 149 A CB 23.620 - 149 A HA 5.690 - 149 A N 129.255 - 150 A C 179.545 - 150 A CA 51.850 - 150 A CB 21.030 - 150 A HA 4.710 - 150 A N 123.865 - 151 S C 175.375 - 151 S CA 61.930 - 151 S CB 62.660 - 151 S HA 3.950 - 151 S N 115.715 - 152 G C 173.415 - 152 G CA 44.560 - 152 G HA2 5.070 - 152 G HA3 3.250 - 152 G N 110.035 - 153 N C 178.905 - 153 N CA 52.380 - 153 N CB 38.910 - 153 N HA 6.280 - 153 N N 114.995 - 154 S C 177.265 - 154 S CA 59.760 - 154 S CB 64.880 - 154 S HA 4.600 - 154 S N 119.055 - 155 G C 172.265 - 155 G CA 45.380 - 155 G HA2 4.400 - 155 G HA3 3.390 - 155 G N 110.365 - 156 A C 176.175 - 156 A CA 51.790 - 156 A CB 20.910 - 156 A HA 4.350 - 156 A N 121.905 - 157 G C 176.635 - 157 G CA 45.680 - 157 G HA2 2.680 - 157 G HA3 2.150 - 157 G N 106.635 - 158 S C 174.135 - 158 S CA 58.010 - 158 S CB 65.270 - 158 S HA 4.670 - 158 S N 114.595 - 159 I C 176.185 - 159 I CA 60.700 - 159 I CB 39.680 - 159 I HA 4.330 - 159 I N 117.705 - 160 S C 172.325 - 160 S CA 59.460 - 160 S CB 64.180 - 160 S HA 4.310 - 160 S N 118.975 - 161 Y C 175.605 - 161 Y CA 57.690 - 161 Y CB 38.000 - 161 Y HA 4.110 - 161 Y N 117.695 - 162 P C 175.195 - 162 P CA 62.770 - 162 P CB 35.330 - 162 P HA 4.590 - 163 A C 177.445 - 163 A CA 56.430 - 163 A CB 16.550 - 163 A HA 3.740 - 163 A N 129.225 - 164 R C 178.515 - 164 R CA 56.570 - 164 R CB 29.790 - 164 R HA 3.550 - 164 R N 114.255 - 165 Y C 179.875 - 165 Y CA 58.230 - 165 Y CB 36.100 - 165 Y HA 4.900 - 165 Y N 118.455 - 166 A C 180.985 - 166 A CA 55.670 - 166 A CB 18.570 - 166 A HA 4.320 - 166 A N 128.035 - 167 N C 172.985 - 167 N CA 53.980 - 167 N CB 38.050 - 167 N HA 4.860 - 167 N N 112.125 - 168 A C 176.245 - 168 A CA 50.250 - 168 A CB 20.870 - 168 A HA 4.830 - 168 A N 121.345 - 169 M C 174.155 - 169 M CA 55.620 - 169 M CB 34.260 - 169 M HA 4.720 - 169 M N 125.105 - 170 A C 178.145 - 170 A CA 51.240 - 170 A CB 23.550 - 170 A HA 5.110 - 170 A N 132.065 - 171 V C 176.585 - 171 V CA 61.580 - 171 V CB 33.250 - 171 V HA 5.040 - 171 V N 123.475 - 172 G C 172.335 - 172 G CA 43.220 - 172 G HA2 5.310 - 172 G HA3 3.840 - 172 G N 115.345 - 173 A C 177.585 - 173 A CA 49.130 - 173 A HA 6.170 - 173 A N 118.955 - 174 T C 176.205 - 174 T CA 59.170 - 174 T CB 70.980 - 174 T HA 5.190 - 174 T N 110.575 - 175 D C 179.935 - 175 D CA 51.330 - 175 D CB 42.690 - 175 D HA 5.040 - 175 D N 118.495 - 176 Q C 177.805 - 176 Q CA 58.920 - 176 Q CB 27.040 - 176 Q HA 3.450 - 176 Q N 118.535 - 178 N C 172.975 - 178 N CA 54.680 - 178 N CB 36.080 - 178 N HA 4.210 - 178 N N 111.395 - 179 N C 176.225 - 179 N CA 51.580 - 179 N CB 39.840 - 179 N HA 5.250 - 179 N N 114.945 - 180 R C 177.115 - 180 R CA 56.980 - 180 R CB 29.790 - 180 R HA 4.090 - 180 R N 123.205 - 181 A C 180.385 - 181 A CA 51.710 - 181 A CB 17.980 - 181 A HA 4.070 - 181 A N 133.575 - 182 S C 175.595 - 182 S CA 62.030 - 182 S CB 62.150 - 182 S HA 3.840 - 182 S N 118.775 - 183 F C 176.935 - 183 F CA 55.540 - 183 F CB 38.670 - 183 F HA 4.430 - 183 F N 112.395 - 184 S C 176.445 - 184 S CA 58.890 - 184 S CB 63.100 - 184 S HA 4.480 - 184 S N 117.535 - 185 Q C 176.865 - 185 Q CA 58.060 - 185 Q CB 29.030 - 185 Q HA 4.700 - 185 Q N 130.595 - 186 Y C 170.265 - 186 Y CA 55.010 - 186 Y CB 38.170 - 186 Y HA 4.800 - 186 Y N 121.935 - 187 G C 175.275 - 187 G CA 42.380 - 187 G HA2 4.510 - 187 G HA3 3.720 - 187 G N 102.425 - 188 A C 178.965 - 188 A CA 53.800 - 188 A CB 17.990 - 188 A HA 4.130 - 188 A N 123.805 - 189 G C 174.655 - 189 G CA 44.370 - 189 G HA2 4.310 - 189 G HA3 3.620 - 189 G N 110.325 - 190 L C 177.155 - 190 L CA 56.240 - 190 L CB 43.020 - 190 L HA 3.960 - 190 L N 121.645 - 191 D C 177.585 - 191 D CA 57.900 - 191 D CB 44.630 - 191 D HA 5.130 - 191 D N 124.195 - 192 I C 171.475 - 192 I CA 61.490 - 192 I CB 43.130 - 192 I HA 5.020 - 192 I N 122.235 - 193 V C 174.155 - 193 V CA 59.310 - 193 V CB 37.380 - 193 V HA 5.430 - 193 V N 114.385 - 194 A C 172.775 - 194 A CA 49.760 - 194 A CB 21.520 - 194 A HA 4.590 - 194 A N 120.325 - 195 P C 176.545 - 195 P CA 63.760 - 195 P CB 31.840 - 195 P HA 4.260 - 196 G C 172.755 - 196 G CA 45.740 - 196 G HA2 4.930 - 196 G HA3 3.760 - 196 G N 103.455 - 197 V C 174.655 - 197 V CA 60.420 - 197 V CB 36.030 - 197 V HA 5.030 - 197 V N 117.385 - 198 N C 175.185 - 198 N CA 53.830 - 198 N CB 36.860 - 198 N HA 4.270 - 198 N N 123.835 - 199 V C 175.595 - 199 V CA 62.650 - 199 V CB 32.380 - 199 V HA 4.310 - 199 V N 121.325 - 200 Q C 175.095 - 200 Q CA 55.340 - 200 Q CB 29.370 - 200 Q HA 5.070 - 200 Q N 132.535 - 201 S C 174.995 - 201 S CA 54.590 - 201 S HA 4.410 - 201 S N 118.165 - 202 T C 172.585 - 202 T CA 61.660 - 202 T CB 70.020 - 202 T HA 3.790 - 202 T N 111.945 - 203 Y C 173.205 - 203 Y CA 56.190 - 203 Y CB 44.610 - 203 Y HA 5.000 - 203 Y N 123.285 - 204 P C 175.715 - 204 P CA 63.680 - 204 P CB 31.740 - 204 P HA 4.420 - 205 G C 176.505 - 205 G CA 45.490 - 205 G HA2 4.190 - 205 G HA3 3.800 - 205 G N 109.255 - 206 S C 173.835 - 206 S CA 58.110 - 206 S CB 60.860 - 206 S HA 3.050 - 206 S N 111.395 - 207 T C 172.865 - 207 T CA 58.020 - 207 T CB 70.980 - 207 T HA 4.920 - 207 T N 111.345 - 208 Y C 174.675 - 208 Y CA 56.970 - 208 Y CB 41.880 - 208 Y HA 5.400 - 208 Y N 119.695 - 209 A C 176.875 - 209 A CA 51.340 - 209 A CB 22.840 - 209 A HA 4.760 - 209 A N 123.035 - 210 S C 173.715 - 210 S CA 56.640 - 210 S CB 63.990 - 210 S HA 5.510 - 210 S N 117.985 - 211 L C 175.475 - 211 L CA 53.790 - 211 L CB 48.100 - 211 L HA 4.760 - 211 L N 126.035 - 212 N C 175.505 - 212 N CA 50.630 - 212 N CB 42.340 - 212 N HA 5.530 - 212 N N 114.905 - 213 G C 177.295 - 213 G CA 46.750 - 213 G HA2 5.250 - 213 G HA3 3.440 - 213 G N 108.485 - 214 T C 180.015 - 214 T CA 67.220 - 214 T CB 70.210 - 214 T HA 4.560 - 214 T N 116.145 - 215 S C 171.435 - 215 S CA 60.860 - 215 S CB 64.190 - 215 S HA 4.290 - 215 S N 122.375 - 216 M C 176.965 - 216 M CA 57.680 - 216 M CB 33.630 - 216 M HA 5.410 - 216 M N 124.105 - 217 A C 180.495 - 217 A CA 54.570 - 217 A CB 21.300 - 217 A HA 4.720 - 217 A N 124.235 - 218 T C 173.405 - 218 T CA 69.780 - 218 T CB 66.980 - 218 T HA 3.770 - 218 T N 115.115 - 219 P C 180.215 - 219 P CA 64.840 - 219 P CB 33.030 - 219 P HA 4.740 - 220 H C 178.585 - 220 H CA 62.290 - 220 H CB 28.330 - 220 H HA 4.160 - 220 H N 117.145 - 221 V C 177.715 - 221 V CA 66.070 - 221 V CB 30.870 - 221 V HA 3.720 - 221 V N 118.625 - 222 A C 180.165 - 222 A CA 55.790 - 222 A CB 18.730 - 222 A HA 3.990 - 222 A N 123.125 - 223 G C 175.495 - 223 G CA 47.020 - 223 G HA2 3.770 - 223 G HA3 3.560 - 223 G N 101.095 - 224 A C 179.685 - 224 A CA 55.600 - 224 A CB 17.640 - 224 A HA 3.940 - 224 A N 125.745 - 225 A C 179.355 - 225 A CA 55.010 - 225 A CB 18.510 - 225 A HA 3.850 - 225 A N 119.375 - 226 A C 179.495 - 226 A CA 54.830 - 226 A CB 16.970 - 226 A HA 4.200 - 226 A N 118.805 - 227 L C 179.025 - 227 L CA 58.090 - 227 L CB 41.580 - 227 L HA 3.970 - 227 L N 116.835 - 228 V C 178.075 - 228 V CA 66.550 - 228 V CB 31.180 - 228 V HA 3.310 - 228 V N 117.325 - 229 K C 176.825 - 229 K CA 56.690 - 229 K CB 30.930 - 229 K HA 3.940 - 229 K N 121.245 - 230 Q C 180.195 - 230 Q CA 59.930 - 230 Q CB 27.870 - 230 Q HA 3.890 - 230 Q N 114.725 - 231 K C 175.595 - 231 K CA 58.220 - 231 K CB 32.730 - 231 K HA 3.870 - 231 K N 117.545 - 232 N C 171.845 - 232 N CA 49.750 - 232 N CB 38.760 - 232 N HA 4.820 - 232 N N 114.925 - 233 P C 179.485 - 233 P CA 65.290 - 233 P CB 31.660 - 233 P HA 4.470 - 234 S C 176.295 - 234 S CA 58.920 - 234 S CB 63.850 - 234 S HA 4.600 - 234 S N 112.485 - 235 W C 177.185 - 235 W CA 56.480 - 235 W CB 29.680 - 235 W HA 5.030 - 235 W N 124.815 - 236 S C 174.875 - 236 S CA 56.270 - 236 S CB 66.320 - 236 S HA 4.860 - 236 S N 117.075 - 237 N C 177.375 - 237 N CA 56.850 - 237 N CB 35.050 - 237 N HA 4.320 - 237 N N 118.635 - 238 V C 178.155 - 238 V CA 66.110 - 238 V CB 32.180 - 238 V HA 3.660 - 238 V N 121.945 - 239 Q C 180.495 - 239 Q CA 59.220 - 239 Q CB 29.060 - 239 Q HA 3.920 - 239 Q N 120.785 - 240 I C 177.535 - 240 I CA 67.020 - 240 I CB 38.430 - 240 I HA 3.870 - 240 I N 120.695 - 241 R C 178.405 - 241 R CA 60.010 - 241 R CB 31.060 - 241 R HA 3.910 - 241 R N 120.745 - 242 N C 177.935 - 242 N CA 55.770 - 242 N CB 37.650 - 242 N HA 4.550 - 242 N N 115.175 - 243 H C 179.875 - 243 H CA 60.370 - 243 H CB 32.600 - 243 H HA 4.670 - 243 H N 121.625 - 244 L C 179.375 - 244 L CA 57.580 - 244 L CB 42.450 - 244 L HA 3.910 - 244 L N 119.095 - 245 K C 179.165 - 245 K CA 60.250 - 245 K CB 31.520 - 245 K HA 4.050 - 245 K N 116.715 - 246 N C 177.475 - 246 N CA 55.090 - 246 N CB 38.410 - 246 N HA 4.640 - 246 N N 116.665 - 247 T C 173.555 - 247 T CA 61.150 - 247 T CB 69.500 - 247 T HA 4.420 - 247 T N 106.355 - 248 A C 178.295 - 248 A CA 52.240 - 248 A CB 18.250 - 248 A HA 4.430 - 248 A N 126.265 - 249 T C 174.655 - 249 T CA 61.990 - 249 T CB 70.190 - 249 T HA 4.340 - 249 T N 119.775 - 250 S C 175.905 - 250 S CA 59.840 - 250 S CB 63.060 - 250 S HA 4.390 - 250 S N 124.125 - 251 L C 176.525 - 251 L CA 53.380 - 251 L CB 43.000 - 251 L HA 4.560 - 251 L N 125.555 - 253 S C 176.675 - 253 S CA 58.210 - 253 S CB 64.050 - 253 S HA 4.550 - 253 S N 116.095 - 254 T C 178.725 - 254 T CA 64.070 - 254 T CB 68.890 - 254 T HA 4.780 - 254 T N 122.265 - 255 N C 174.745 - 255 N CA 56.600 - 255 N CB 39.000 - 255 N HA 4.580 - 255 N N 121.875 - 256 L C 176.955 - 256 L CA 56.470 - 256 L CB 44.340 - 256 L HA 3.830 - 256 L N 113.825 - 257 Y C 176.755 - 257 Y CA 56.490 - 257 Y CB 41.030 - 257 Y HA 4.650 - 257 Y N 110.665 - 258 G C 175.875 - 258 G CA 46.370 - 258 G HA2 3.920 - 258 G HA3 3.540 - 258 G N 109.535 - 259 S C 172.725 - 259 S CA 61.490 - 259 S CB 63.970 - 259 S HA 4.330 - 259 S N 121.945 - 260 G C 171.835 - 260 G CA 43.380 - 260 G HA2 4.990 - 260 G HA3 3.130 - 260 G N 105.885 - 261 L C 177.325 - 261 L CA 53.580 - 261 L CB 44.720 - 261 L HA 4.440 - 261 L N 121.965 - 262 V C 171.845 - 262 V CA 62.940 - 262 V CB 31.350 - 262 V HA 3.880 - 262 V N 127.395 - 263 N C 175.835 - 263 N CA 51.550 - 263 N CB 39.190 - 263 N HA 5.010 - 263 N N 124.405 - 264 A C 178.515 - 264 A CA 54.210 - 264 A CB 17.710 - 264 A HA 3.960 - 264 A N 123.275 - 265 E C 179.215 - 265 E CA 59.900 - 265 E CB 29.010 - 265 E HA 3.890 - 265 E N 120.315 - 266 A C 181.225 - 266 A CA 54.520 - 266 A CB 19.000 - 266 A HA 3.960 - 266 A N 124.405 - 267 A C 178.805 - 267 A CA 53.850 - 267 A CB 19.410 - 267 A HA 4.270 - 267 A N 116.245 - 268 T C 173.495 - 268 T CA 60.440 - 268 T CB 69.030 - 268 T HA 4.510 - 268 T N 103.785 - -S2 -2 0.728588770379 Q -3 0.746374549289 S -4 0.77044936501 V -5 0.808897886377 P -6 0.83771653781 W -7 0.870093298316 G -8 0.865491461925 I -9 0.866741444428 S -10 0.858083592025 R -11 0.878023989584 V -12 0.886594046528 Q -13 0.908111434729 A -14 0.898948032624 P -15 0.89810116672 A -16 0.885250487045 A -17 0.874519556087 H -18 0.807630843935 N -19 0.777211648409 R -20 0.755175981475 G -21 0.796064595243 L -22 0.799596957869 T -23 0.814270802662 G -24 0.796674380505 S -25 0.805870625426 G -26 0.82293386771 V -27 0.862156060438 K -28 0.887683584777 V -29 0.898279331028 A -30 0.896619779974 V -31 0.90685024044 L -32 0.903431809757 D -33 0.893849124565 T -34 0.86985231212 G -35 0.838983557165 I -36 0.829842176608 S -37 0.821531081557 T -38 0.839314241227 H -39 0.843883511698 P -40 0.860602474527 D -41 0.844322757704 L -42 0.781744739884 N -43 0.741462386166 I -44 0.746926949204 R -45 0.808117163258 G -46 0.859392442621 G -47 0.849542746546 A -48 0.809991245774 S -49 0.725408536052 F -50 0.682390528829 V -52 0.648242181919 G -56 0.735363109856 T -57 0.739282815835 Q -58 0.756914687587 D -59 0.795056177345 G -60 0.839622789668 N -61 0.875655003733 G -62 0.906789233095 H -63 0.919949896726 G -64 0.930649342001 T -65 0.931173008946 H -66 0.92060625795 V -67 0.913501696785 A -68 0.911258363943 G -69 0.91617864562 T -70 0.912547498565 I -71 0.880274743271 A -72 0.84416960673 A -73 0.809966355412 L -74 0.806458403453 N -75 0.827497452172 N -76 0.865941091149 S -77 0.906356369905 I -78 0.921475562957 G -79 0.921166101117 V -80 0.9043125445 L -81 0.895496729821 G -82 0.881179380805 V -83 0.861866802041 A -84 0.82673487012 P -85 0.787416868507 N -86 0.76603821092 A -87 0.762053912528 E -88 0.785270360803 L -89 0.811795434973 Y -90 0.83316437584 A -91 0.847192773617 V -92 0.852252278105 K -93 0.864618568245 V -94 0.864058888835 L -95 0.860561669261 G -96 0.850865888369 A -97 0.842392226342 S -98 0.832826728383 G -99 0.828104952902 S -101 0.856575474597 S -102 0.876559962023 V -103 0.892494945419 S -104 0.899792230592 S -105 0.909414929021 I -106 0.908861394619 A -107 0.901742927697 Q -108 0.888507896968 G -109 0.890314881538 L -110 0.897881167516 E -111 0.901872682511 W -112 0.870357843447 A -113 0.828522042514 G -114 0.787989185603 N -115 0.775389018262 N -116 0.794583510005 G -117 0.837197164325 M -118 0.887906514966 H -119 0.910408215934 V -120 0.912137912131 A -121 0.890887521444 N -122 0.885588082167 L -123 0.877828536438 S -124 0.87306353972 L -125 0.838464514921 G -131 0.873606438612 A -132 0.884332881085 T -133 0.890741680809 L -134 0.90999972827 E -135 0.909819800319 Q -136 0.908407928022 A -137 0.904821358439 V -138 0.90009791961 N -139 0.902376247354 S -140 0.898524908946 A -141 0.885167495466 T -142 0.826235713506 S -143 0.7607221185 R -144 0.744888185135 G -145 0.776576289128 V -146 0.841518123114 L -147 0.880553573835 V -148 0.898305100022 V -149 0.900648716275 A -150 0.877944792105 A -151 0.875543549433 S -152 0.872826223489 G -153 0.878785958735 N -154 0.842099154413 S -155 0.838546102364 G -156 0.840530204446 A -157 0.865552732664 G -158 0.78071548842 S -159 0.754589296242 I -160 0.743494784412 S -161 0.81867876282 Y -162 0.84876855228 P -163 0.871233804219 A -164 0.874464179655 R -165 0.87156522303 Y -166 0.866209752153 A -167 0.857214859786 N -168 0.861421079148 A -169 0.860292742335 M -170 0.872082811013 A -171 0.885687268789 V -172 0.904508880808 G -173 0.918542135178 A -174 0.916450898777 T -175 0.913958114493 D -176 0.908274064959 Q -178 0.880048821361 N -179 0.851222503994 N -180 0.837523065391 R -181 0.850631073247 A -182 0.862823906011 S -183 0.861610833076 F -184 0.857507485279 S -185 0.872698512098 Q -186 0.884723083337 Y -187 0.863604886624 G -188 0.788045390377 A -189 0.779635046371 G -190 0.802738563003 L -191 0.891151057564 D -192 0.917233609291 I -193 0.916777829928 V -194 0.883287035786 A -195 0.860017288816 P -196 0.846606583985 G -197 0.834750881468 V -198 0.808087572496 N -199 0.790731096329 V -200 0.798141430218 Q -201 0.796135325948 S -202 0.763608017969 T -203 0.718230658757 Y -204 0.728903534409 P -205 0.780437525068 G -206 0.858816013161 S -207 0.889008560092 T -208 0.894321240126 Y -209 0.886332758368 A -210 0.888679455358 S -211 0.891523834875 L -212 0.903705770724 N -213 0.91053402745 G -214 0.913817368257 T -215 0.900761280628 S -216 0.902723331699 M -217 0.907132966877 A -218 0.927044643109 T -219 0.925061267631 P -220 0.925497502722 H -221 0.904359094355 V -222 0.890186860727 A -223 0.872535632015 G -224 0.869236893316 A -225 0.866723873033 A -226 0.873616821739 A -227 0.874443268036 L -228 0.885704810186 V -229 0.880860265426 K -230 0.883970066373 Q -231 0.853269747388 K -232 0.824248910532 N -233 0.791018199413 P -234 0.783822121621 S -235 0.802503061697 W -236 0.838135782675 S -237 0.877837151652 N -238 0.897309547578 V -239 0.905794182032 Q -240 0.902502075056 I -241 0.904983778048 R -242 0.903462047799 N -243 0.909273923322 H -244 0.897794360486 L -245 0.878210607895 K -246 0.808558372919 N -247 0.720027362872 T -248 0.661025754991 A -249 0.668274851734 T -250 0.714384874114 S -251 0.737629174796 L -253 0.779087290402 S -254 0.834825822382 T -255 0.837982947801 N -256 0.833712346106 L -257 0.825694640994 Y -258 0.843293522004 G -259 0.864254027167 S -260 0.876478643185 G -261 0.845199828881 L -262 0.825685135126 V -263 0.816801623481 N -264 0.844939412715 A -265 0.864300635471 E -266 0.86031523234 A -267 0.834127682343 A -268 0.816071829276 T - -pH -5.00 diff --git a/train_model/shifts/mbp.tab b/train_model/shifts/mbp.tab deleted file mode 100644 index 77e67db..0000000 --- a/train_model/shifts/mbp.tab +++ /dev/null @@ -1,2067 +0,0 @@ -# Maltose-binding protein in complex with beta-cyclodextrin -# Reference: Kevin H. Gardner,* Xiaochen Zhang, Kalle Gehring, and Lewis E. Kay -# Solution NMR Studies of a 42 KDa Escherichia Coli Maltose Binding -# Protein/-Cyclodextrin Complex: Chemical Shift Assignments and Analysis -# Journal of the American Chemical Society; 1998; 120(45); 11738-11748 -# -# The HA chemical shifts were measured in a protonated sample. -# The other chemical shifts were measured in deuterated protein sample in H2O -# with selectively protonated methyl groups (Leu, Val and Ile (d1 only). -# -# CA and CB chemical shifts are corrected for isotope effects -# according using the additive, residue-specific rules described in -# Venters et al. JMB (1996) 264, 1101-1116, -# -# N15 chemical shifts are corrected with +0.23 ppm (mean correction from tab 1 -# of Gardner et al. Biochemistry, (1997) 36(6):1389-1401. -# -# CO chemical shifts do not need to be corrected according to the footnote of -# table 1 of Gardner et al. Biochemistry, (1997) 36(6):1389-1401. - -REMARK Bad Shift replaced by a simulated value 12/14/2000: -REMARK Original: 337 S CB -970.406 -REMARK Replacement: 337 S CB 62.506 - -REMARK Swapped Shift adjusted 12/15/2000: 81.HA and 123.HA - -DATA FIRST_RESID 1 - -DATA SEQUENCE KTEEGKLVIW INGDKGYNGL AEVGKKFEKD TGIKVTVEHP DKLEEKFPQV -DATA SEQUENCE AATGDGPDII FWAHDRFGGY AQSGLLAEIT PDKAFQDKLY PFTWDAVRYN -DATA SEQUENCE GKLIAYPIAV EALSLIYNKD LLPNPPKTWE EIPALDKELK AKGKSALMFN -DATA SEQUENCE LQEPYFTWPL IAADGGYAFK YENGKYDIKD VGVDNAGAKA GLTFLVDLIK -DATA SEQUENCE NKHMNADTDY SIAEAAFNKG ETAMTINGPW AWSNIDTSKV NYGVTVLPTF -DATA SEQUENCE KGQPSKPFVG VLSAGINAAS PNKELAKEFL ENYLLTDEGL EAVNKDKPLG -DATA SEQUENCE AVALKSYEEE LAKDPRIAAT MENAQKGEIM PNIPQMSAFW YAVRTAVINA -DATA SEQUENCE ASGRQTVDEA LKDAQTRITK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 K C 176.349 - 1 K CA 56.471 - 1 K CB 33.317 - 2 T C 174.253 - 2 T N 116.513 - 2 T CA 62.177 - 2 T CB 69.921 - 3 E C 175.942 - 3 E N 122.884 - 3 E CA 56.334 - 3 E CB 31.270 - 4 E C 176.820 - 4 E N 122.542 - 4 E CA 56.886 - 4 E CB 30.483 - 4 E HA 4.359 - 5 G C 172.158 - 5 G N 110.614 - 5 G CA 45.606 - 5 G HA2 3.875 - 5 G HA3 3.875 - 6 K C 173.423 - 6 K N 119.537 - 6 K CA 55.149 - 6 K CB 35.550 - 6 K HA 4.957 - 7 L C 175.168 - 7 L N 118.922 - 7 L CA 53.463 - 7 L CB 46.406 - 7 L HA 4.814 - 8 V C 175.761 - 8 V N 125.769 - 8 V CA 61.705 - 8 V CB 33.698 - 8 V HA 4.792 - 9 I C 174.570 - 9 I N 128.683 - 9 I CA 60.203 - 9 I CB 41.416 - 9 I HA 6.148 - 10 W C 173.976 - 10 W N 126.994 - 10 W CA 54.228 - 10 W CB 32.873 - 11 I C 171.008 - 11 I N 122.218 - 11 I CA 60.118 - 11 I CB 41.775 - 11 I HA 4.780 - 12 N C 177.256 - 12 N N 122.824 - 12 N CA 54.421 - 12 N CB 39.921 - 12 N HA 4.703 - 13 G C 173.099 - 13 G N 106.756 - 13 G CA 46.272 - 13 G HA2 3.624 - 13 G HA3 3.824 - 14 D C 176.028 - 14 D N 116.991 - 14 D CA 53.125 - 14 D CB 39.852 - 15 K C 177.355 - 15 K N 118.877 - 15 K CA 53.189 - 15 K CB 33.429 - 15 K HA 4.511 - 16 G C 175.557 - 16 G N 108.190 - 16 G CA 47.955 - 16 G HA2 3.629 - 16 G HA3 4.171 - 17 Y C 177.021 - 17 Y N 120.740 - 17 Y CA 59.757 - 17 Y CB 37.740 - 17 Y HA 4.001 - 18 N C 178.888 - 18 N N 123.675 - 18 N CA 56.229 - 18 N CB 37.585 - 18 N HA 4.597 - 19 G C 175.825 - 19 G N 111.830 - 19 G CA 47.325 - 19 G HA2 3.840 - 19 G HA3 3.840 - 20 L C 178.611 - 20 L N 122.010 - 20 L CA 57.708 - 20 L CB 41.537 - 21 A C 180.494 - 21 A N 121.311 - 21 A CA 55.272 - 21 A CB 17.804 - 21 A HA 4.050 - 22 E C 180.027 - 22 E N 120.666 - 22 E CA 59.882 - 22 E CB 28.920 - 22 E HA 4.125 - 23 V C 179.336 - 23 V N 123.251 - 23 V CA 66.682 - 23 V CB 31.380 - 23 V HA 3.750 - 24 G C 175.022 - 24 G N 106.954 - 24 G CA 47.496 - 24 G HA2 3.787 - 24 G HA3 3.787 - 25 K C 179.381 - 25 K N 122.941 - 25 K CA 59.441 - 25 K CB 32.236 - 25 K HA 4.235 - 26 K C 178.018 - 26 K N 122.955 - 26 K CA 59.848 - 26 K CB 32.416 - 26 K HA 4.147 - 27 F C 178.856 - 27 F N 120.330 - 27 F CA 61.424 - 27 F CB 39.303 - 27 F HA 3.741 - 28 E C 179.749 - 28 E N 124.375 - 28 E CA 59.252 - 28 E CB 30.104 - 28 E HA 3.992 - 29 K C 178.224 - 29 K N 122.129 - 29 K CA 59.448 - 29 K CB 31.788 - 29 K HA 3.975 - 30 D C 178.159 - 30 D N 116.598 - 30 D CA 56.515 - 30 D CB 41.072 - 30 D HA 4.540 - 31 T C 176.098 - 31 T N 107.434 - 31 T CA 62.847 - 31 T CB 72.443 - 31 T HA 4.336 - 32 G C 173.355 - 32 G N 112.918 - 32 G CA 45.264 - 32 G HA2 3.714 - 32 G HA3 4.186 - 33 I C 173.616 - 33 I N 124.449 - 33 I CA 59.017 - 33 I CB 36.199 - 33 I HA 3.889 - 34 K C 175.524 - 34 K N 124.828 - 34 K CA 56.687 - 34 K CB 33.254 - 34 K HA 3.988 - 35 V C 175.614 - 35 V N 125.004 - 35 V CA 60.991 - 35 V CB 33.085 - 35 V HA 4.711 - 36 T C 172.497 - 36 T N 125.361 - 36 T CA 61.517 - 36 T CB 71.174 - 36 T HA 4.566 - 37 V C 175.166 - 37 V N 127.594 - 37 V CA 61.397 - 37 V CB 32.403 - 37 V HA 4.733 - 38 E C 173.335 - 38 E N 127.189 - 38 E CA 54.426 - 38 E CB 33.467 - 38 E HA 4.594 - 39 H N 115.499 - 39 H CA 51.347 - 39 H CB 28.698 - 40 P C 176.579 - 40 P CA 62.423 - 40 P CB 31.204 - 41 D C 176.300 - 41 D N 121.385 - 41 D CA 54.846 - 41 D CB 41.157 - 41 D HA 4.441 - 42 K C 178.275 - 42 K N 119.545 - 42 K CA 56.641 - 42 K CB 29.894 - 43 L C 175.788 - 43 L N 120.238 - 43 L CA 59.581 - 43 L CB 41.016 - 43 L HA 3.458 - 44 E C 178.380 - 44 E N 124.026 - 44 E CA 57.230 - 44 E CB 25.083 - 44 E HA 3.872 - 45 E C 178.098 - 45 E N 120.892 - 45 E CA 56.715 - 45 E CB 30.356 - 45 E HA 4.447 - 46 K C 178.939 - 46 K N 120.443 - 46 K CA 58.601 - 46 K CB 33.817 - 46 K HA 4.192 - 47 F N 117.374 - 47 F CA 63.413 - 47 F CB 36.236 - 48 P C 177.674 - 48 P CA 65.636 - 48 P CB 30.612 - 48 P HA 3.699 - 49 Q C 178.192 - 49 Q N 114.873 - 49 Q CA 58.057 - 49 Q CB 28.942 - 49 Q HA 4.129 - 50 V C 177.960 - 50 V N 110.408 - 50 V CA 61.720 - 50 V CB 32.413 - 50 V HA 4.422 - 51 A C 179.715 - 51 A N 125.153 - 51 A CA 55.135 - 51 A CB 18.164 - 51 A HA 3.680 - 52 A C 178.322 - 52 A N 117.807 - 52 A CA 53.286 - 52 A CB 18.579 - 53 T C 175.144 - 53 T N 106.569 - 53 T CA 61.664 - 53 T CB 70.255 - 53 T HA 4.413 - 54 G C 173.399 - 54 G N 109.256 - 54 G CA 45.408 - 54 G HA2 3.644 - 54 G HA3 4.234 - 55 D C 175.079 - 55 D N 119.484 - 55 D CA 53.485 - 55 D CB 42.363 - 55 D HA 4.914 - 56 G N 106.650 - 56 G CA 43.903 - 57 P C 174.831 - 57 P CA 61.952 - 57 P CB 31.144 - 57 P HA 3.935 - 58 D C 175.436 - 58 D N 118.142 - 58 D CA 58.242 - 58 D CB 43.830 - 58 D HA 4.482 - 59 I C 173.541 - 59 I N 114.712 - 59 I CA 59.170 - 59 I CB 43.074 - 59 I HA 5.251 - 60 I C 172.723 - 60 I N 124.558 - 60 I CA 58.210 - 60 I CB 41.828 - 60 I HA 5.374 - 61 F C 176.471 - 61 F N 126.269 - 61 F CA 55.754 - 61 F CB 42.167 - 61 F HA 6.342 - 62 W C 173.445 - 62 W N 121.526 - 62 W CA 57.337 - 62 W CB 31.805 - 62 W HA 4.311 - 63 A C 179.532 - 63 A N 126.401 - 63 A CA 53.983 - 63 A CB 19.125 - 64 H C 178.183 - 64 H N 116.422 - 64 H CA 60.253 - 64 H CB 30.282 - 65 D C 177.565 - 65 D N 119.471 - 65 D CA 56.633 - 65 D CB 39.186 - 65 D HA 3.728 - 66 R C 177.276 - 66 R N 117.318 - 66 R CA 54.994 - 66 R CB 30.356 - 66 R HA 4.159 - 67 F C 177.753 - 67 F N 116.774 - 67 F CA 58.137 - 67 F CB 36.632 - 67 F HA 4.127 - 68 G C 175.629 - 68 G N 107.646 - 68 G CA 47.420 - 68 G HA2 3.161 - 68 G HA3 4.408 - 69 G C 177.088 - 69 G N 107.834 - 69 G CA 46.747 - 69 G HA2 3.825 - 69 G HA3 3.825 - 70 Y C 178.196 - 70 Y N 119.294 - 70 Y CA 57.052 - 70 Y CB 35.889 - 71 A C 181.898 - 71 A N 122.998 - 71 A CA 54.430 - 71 A CB 18.309 - 71 A HA 4.464 - 72 Q C 177.560 - 72 Q N 122.745 - 72 Q CA 58.684 - 72 Q CB 27.985 - 72 Q HA 4.138 - 73 S C 173.533 - 73 S N 112.250 - 73 S CA 59.079 - 73 S CB 64.168 - 73 S HA 4.568 - 74 G C 175.952 - 74 G N 109.557 - 74 G CA 46.197 - 74 G HA2 4.043 - 74 G HA3 4.043 - 75 L C 177.483 - 75 L N 114.001 - 75 L CA 55.672 - 75 L CB 42.811 - 75 L HA 4.183 - 76 L C 176.491 - 76 L N 116.265 - 76 L CA 52.655 - 76 L CB 43.739 - 76 L HA 5.211 - 77 A C 176.223 - 77 A N 126.213 - 77 A CA 51.130 - 77 A CB 19.310 - 78 E C 176.549 - 78 E N 121.138 - 78 E CA 56.449 - 78 E CB 29.743 - 78 E HA 4.558 - 79 I C 175.459 - 79 I N 123.001 - 79 I CA 59.865 - 79 I CB 39.518 - 79 I HA 4.521 - 80 T N 112.944 - 80 T CA 57.886 - 80 T CB 69.492 - 81 P C 177.322 - 81 P CA 62.481 - 81 P CB 32.145 - 81 P HA 4.693 - 82 D N 123.845 - 82 D CA 53.514 - 82 D CB 41.654 - 83 K C 177.472 - 83 K CA 59.910 - 83 K CB 32.191 - 84 A C 180.128 - 84 A N 119.640 - 84 A CA 54.901 - 84 A CB 17.902 - 85 F C 178.096 - 85 F N 118.761 - 85 F CA 62.272 - 85 F CB 39.193 - 85 F HA 4.064 - 86 Q C 179.849 - 86 Q N 117.380 - 86 Q CA 59.813 - 86 Q CB 28.625 - 86 Q HA 4.201 - 87 D C 176.306 - 87 D N 117.112 - 87 D CA 56.073 - 87 D CB 41.002 - 87 D HA 4.615 - 88 K C 176.580 - 88 K N 117.401 - 88 K CA 58.270 - 88 K CB 32.443 - 88 K HA 4.093 - 89 L N 120.259 - 89 L CA 53.532 - 89 L CB 42.818 - 90 Y N 117.236 - 90 Y CA 59.024 - 90 Y CB 39.098 - 91 P C 179.350 - 91 P CA 66.907 - 91 P CB 31.943 - 91 P HA 4.590 - 92 F C 176.165 - 92 F N 112.925 - 92 F CA 59.252 - 92 F CB 36.825 - 92 F HA 4.702 - 93 T C 176.221 - 93 T N 111.273 - 93 T CA 64.773 - 93 T CB 67.323 - 93 T HA 3.452 - 94 W C 178.105 - 94 W N 120.052 - 94 W CA 58.505 - 94 W CB 29.504 - 94 W HA 4.604 - 95 D C 178.216 - 95 D N 115.744 - 95 D CA 57.215 - 95 D CB 40.036 - 95 D HA 4.441 - 96 A C 176.659 - 96 A N 118.828 - 96 A CA 53.777 - 96 A CB 18.171 - 96 A HA 3.937 - 97 V C 172.465 - 97 V N 106.278 - 97 V CA 59.561 - 97 V CB 30.693 - 97 V HA 4.486 - 98 R C 176.403 - 98 R N 121.504 - 98 R CA 54.975 - 98 R CB 32.064 - 98 R HA 5.305 - 99 Y N 126.990 - 99 Y CA 58.305 - 99 Y CB 41.944 - 100 N C 175.131 - 100 N CA 53.809 - 100 N CB 37.248 - 100 N HA 4.232 - 101 G C 173.747 - 101 G N 102.432 - 101 G CA 45.362 - 101 G HA2 3.578 - 101 G HA3 4.230 - 102 K C 175.040 - 102 K N 121.413 - 102 K CA 54.709 - 102 K CB 35.178 - 102 K HA 4.645 - 103 L C 178.266 - 103 L N 123.594 - 103 L CA 55.214 - 103 L CB 42.449 - 103 L HA 5.036 - 104 I C 175.297 - 104 I N 112.933 - 104 I CA 59.877 - 104 I CB 39.579 - 105 A C 173.514 - 105 A N 117.444 - 105 A CA 52.159 - 105 A CB 22.391 - 105 A HA 4.600 - 106 Y N 113.955 - 106 Y CA 55.945 - 106 Y CB 40.058 - 107 P C 174.363 - 107 P CA 62.454 - 107 P CB 33.304 - 107 P HA 4.072 - 108 I C 176.343 - 108 I N 115.640 - 108 I CA 61.101 - 108 I CB 38.152 - 109 A C 174.483 - 109 A N 118.536 - 109 A CA 50.758 - 109 A CB 23.605 - 109 A HA 5.187 - 110 V C 173.524 - 110 V N 121.172 - 110 V CA 61.781 - 110 V CB 34.279 - 110 V HA 4.464 - 111 E C 173.654 - 111 E N 123.722 - 111 E CA 55.064 - 111 E CB 33.479 - 111 E HA 4.455 - 112 A C 176.296 - 112 A N 117.684 - 112 A CA 50.962 - 112 A CB 22.474 - 112 A HA 5.065 - 113 L C 173.342 - 113 L N 123.200 - 113 L CA 55.163 - 113 L CB 43.622 - 113 L HA 3.895 - 114 S C 171.741 - 114 S N 108.214 - 114 S CA 57.103 - 114 S CB 67.399 - 114 S HA 4.796 - 115 L C 173.979 - 115 L N 122.321 - 115 L CA 54.428 - 115 L CB 43.908 - 115 L HA 4.498 - 116 I C 174.372 - 116 I N 129.788 - 116 I CA 60.240 - 116 I CB 38.621 - 116 I HA 5.158 - 117 Y C 172.684 - 117 Y N 121.961 - 117 Y CA 54.550 - 117 Y CB 42.335 - 117 Y HA 6.110 - 118 N C 175.506 - 118 N N 121.370 - 118 N CA 52.115 - 118 N CB 37.832 - 118 N HA 4.577 - 119 K C 177.418 - 119 K N 125.690 - 119 K CA 58.799 - 119 K CB 33.065 - 120 D C 177.378 - 120 D N 115.834 - 120 D CA 56.321 - 120 D CB 40.515 - 120 D HA 4.540 - 121 L C 176.467 - 121 L N 118.001 - 121 L CA 55.457 - 121 L CB 44.258 - 121 L HA 4.358 - 122 L N 120.073 - 122 L CA 51.747 - 122 L CB 44.247 - 123 P C 177.051 - 123 P CA 64.810 - 123 P CB 32.210 - 123 P HA 4.437 - 124 N N 112.930 - 124 N CA 49.620 - 124 N CB 40.090 - 126 P C 175.835 - 126 P CA 62.464 - 126 P CB 31.683 - 126 P HA 4.311 - 127 K C 177.152 - 127 K N 118.699 - 127 K CA 56.655 - 127 K CB 33.672 - 127 K HA 4.151 - 128 T C 174.337 - 128 T N 108.906 - 128 T CA 60.094 - 128 T CB 72.040 - 128 T HA 5.108 - 129 W C 179.650 - 129 W N 124.041 - 129 W CA 60.943 - 129 W CB 28.650 - 129 W HA 4.084 - 130 E C 178.368 - 130 E N 118.219 - 130 E CA 61.842 - 130 E CB 28.524 - 130 E HA 4.141 - 131 E C 176.729 - 131 E N 116.870 - 131 E CA 57.244 - 131 E CB 31.600 - 132 I N 121.782 - 132 I CA 67.088 - 132 I CB 34.514 - 133 P C 177.450 - 133 P CA 67.166 - 133 P CB 30.967 - 134 A C 180.986 - 134 A N 118.300 - 134 A CA 55.294 - 134 A CB 18.294 - 135 L C 178.996 - 135 L N 120.239 - 135 L CA 57.429 - 135 L CB 42.192 - 135 L HA 4.225 - 136 D C 177.122 - 136 D N 118.761 - 136 D CA 58.958 - 136 D CB 41.969 - 136 D HA 4.378 - 137 K C 179.577 - 137 K N 117.497 - 137 K CA 60.449 - 137 K CB 32.498 - 137 K HA 4.075 - 138 E C 179.496 - 138 E N 118.784 - 138 E CA 59.308 - 138 E CB 29.756 - 138 E HA 4.144 - 139 L C 180.400 - 139 L N 121.430 - 139 L CA 57.996 - 139 L CB 40.582 - 139 L HA 4.012 - 140 K C 181.328 - 140 K N 124.322 - 140 K CA 58.974 - 140 K CB 32.373 - 140 K HA 4.526 - 141 A C 178.373 - 141 A N 122.224 - 141 A CA 54.488 - 141 A CB 18.169 - 141 A HA 4.320 - 142 K C 176.494 - 142 K N 116.001 - 142 K CA 55.113 - 142 K CB 32.844 - 142 K HA 4.608 - 143 G C 174.066 - 143 G N 107.967 - 143 G CA 45.910 - 143 G HA2 3.892 - 143 G HA3 4.170 - 144 K C 173.568 - 144 K N 120.106 - 144 K CA 53.430 - 144 K CB 35.627 - 144 K HA 4.978 - 145 S C 174.422 - 145 S N 109.691 - 145 S CA 56.597 - 145 S CB 66.539 - 145 S HA 4.982 - 146 A C 175.662 - 146 A N 123.038 - 146 A CA 55.753 - 146 A CB 18.335 - 146 A HA 4.242 - 147 L C 174.822 - 147 L N 117.045 - 147 L CA 54.436 - 147 L CB 45.718 - 148 M C 174.047 - 148 M N 121.803 - 148 M CA 55.912 - 148 M CB 38.174 - 148 M HA 4.955 - 149 F C 171.328 - 149 F N 120.304 - 149 F CA 55.704 - 149 F CB 41.540 - 149 F HA 4.827 - 150 N C 172.351 - 150 N N 116.086 - 150 N CA 53.311 - 150 N CB 37.346 - 150 N HA 3.772 - 151 L C 177.743 - 151 L N 123.263 - 151 L CA 54.483 - 151 L CB 42.100 - 151 L HA 4.054 - 152 Q C 175.840 - 152 Q N 113.249 - 152 Q CA 55.689 - 152 Q CB 28.762 - 152 Q HA 4.079 - 153 E N 113.942 - 153 E CA 51.496 - 153 E CB 33.426 - 154 P C 176.660 - 154 P CA 63.732 - 154 P CB 32.567 - 154 P HA 4.943 - 155 Y C 175.603 - 155 Y N 117.934 - 155 Y CA 62.462 - 155 Y CB 40.253 - 155 Y HA 4.490 - 156 F C 175.848 - 156 F N 112.283 - 156 F CA 60.579 - 156 F CB 41.657 - 157 T C 175.754 - 157 T N 106.134 - 157 T CA 62.981 - 157 T CB 69.482 - 157 T HA 4.437 - 158 W N 124.342 - 158 W CA 60.673 - 158 W CB 28.726 - 159 P C 177.847 - 159 P CA 65.952 - 159 P CB 30.542 - 159 P HA 3.880 - 160 L C 176.519 - 160 L N 111.701 - 160 L CA 55.989 - 160 L CB 42.390 - 160 L HA 3.714 - 161 I C 175.369 - 161 I N 119.623 - 161 I CA 65.801 - 161 I CB 37.849 - 162 A C 179.353 - 162 A N 115.347 - 162 A CA 52.335 - 162 A CB 18.763 - 162 A HA 3.486 - 163 A C 178.006 - 163 A N 120.939 - 163 A CA 56.405 - 163 A CB 20.062 - 163 A HA 4.024 - 164 D C 176.376 - 164 D N 115.140 - 164 D CA 53.332 - 164 D CB 42.471 - 164 D HA 4.975 - 165 G C 175.438 - 165 G N 103.845 - 165 G CA 45.534 - 165 G HA2 3.792 - 165 G HA3 4.520 - 166 G C 171.916 - 166 G N 108.268 - 166 G CA 45.180 - 166 G HA2 3.127 - 166 G HA3 4.611 - 167 Y C 173.146 - 167 Y N 115.703 - 167 Y CA 57.545 - 167 Y CB 39.214 - 167 Y HA 5.422 - 168 A C 172.878 - 168 A N 124.480 - 168 A CA 53.260 - 168 A CB 16.894 - 168 A HA 4.213 - 169 F C 176.457 - 169 F N 108.220 - 169 F CA 55.584 - 169 F CB 42.733 - 169 F HA 5.518 - 170 K C 174.459 - 170 K N 125.778 - 170 K CA 57.142 - 170 K CB 32.924 - 170 K HA 3.994 - 171 Y C 174.640 - 171 Y N 129.975 - 171 Y CA 56.257 - 171 Y CB 39.916 - 171 Y HA 4.811 - 172 E N 126.947 - 172 E CA 55.816 - 172 E CB 32.855 - 173 N C 175.178 - 173 N CA 54.083 - 173 N CB 37.389 - 173 N HA 4.197 - 174 G C 172.980 - 174 G N 102.228 - 174 G CA 45.464 - 174 G HA2 3.502 - 174 G HA3 3.882 - 175 K C 174.471 - 175 K N 118.750 - 175 K CA 54.645 - 175 K CB 35.820 - 175 K HA 4.625 - 176 Y C 176.014 - 176 Y N 120.100 - 176 Y CA 58.834 - 176 Y CB 39.928 - 176 Y HA 5.292 - 177 D C 177.224 - 177 D N 124.063 - 177 D CA 52.818 - 177 D CB 41.390 - 177 D HA 4.847 - 178 I C 175.577 - 178 I N 117.159 - 178 I CA 63.740 - 178 I CB 37.288 - 178 I HA 4.221 - 179 K C 176.249 - 179 K N 116.286 - 179 K CA 54.805 - 179 K CB 32.456 - 179 K HA 4.602 - 180 D C 172.793 - 180 D N 123.447 - 180 D CA 53.284 - 180 D CB 41.043 - 180 D HA 4.894 - 181 V C 176.640 - 181 V N 123.019 - 181 V CA 59.131 - 181 V CB 34.913 - 181 V HA 4.997 - 182 G C 173.951 - 182 G N 120.910 - 182 G CA 46.208 - 182 G HA2 3.942 - 182 G HA3 5.537 - 183 V C 173.018 - 183 V N 114.192 - 183 V CA 63.181 - 183 V CB 32.740 - 183 V HA 4.063 - 184 D C 175.987 - 184 D N 115.020 - 184 D CA 51.561 - 184 D CB 39.909 - 184 D HA 4.777 - 185 N N 116.457 - 185 N CA 51.578 - 185 N CB 39.480 - 186 A C 180.229 - 186 A CA 55.559 - 186 A CB 18.595 - 186 A HA 3.943 - 187 G C 175.758 - 187 G N 109.575 - 187 G CA 47.098 - 187 G HA2 3.436 - 187 G HA3 3.991 - 188 A C 180.549 - 188 A N 127.854 - 188 A CA 53.994 - 188 A CB 18.701 - 189 K C 180.067 - 189 K N 115.395 - 189 K CA 59.738 - 189 K CB 32.345 - 189 K HA 3.686 - 190 A C 181.048 - 190 A N 124.862 - 190 A CA 55.793 - 190 A CB 18.233 - 190 A HA 4.232 - 191 G C 174.759 - 191 G N 107.737 - 191 G CA 47.654 - 191 G HA2 3.184 - 191 G HA3 3.564 - 192 L C 178.141 - 192 L N 121.387 - 192 L CA 57.247 - 192 L CB 40.371 - 192 L HA 4.156 - 193 T C 174.971 - 193 T N 116.615 - 193 T CA 68.072 - 193 T CB 68.818 - 193 T HA 3.789 - 194 F C 177.200 - 194 F N 122.245 - 194 F CA 62.275 - 194 F CB 39.254 - 194 F HA 4.224 - 195 L C 177.877 - 195 L N 119.731 - 195 L CA 58.674 - 195 L CB 41.486 - 195 L HA 3.773 - 196 V N 117.712 - 196 V CA 67.079 - 196 V CB 30.958 - 196 V HA 3.472 - 197 D C 179.107 - 197 D N 123.115 - 197 D CA 57.954 - 197 D CB 39.985 - 197 D HA 4.495 - 198 L C 178.861 - 198 L N 120.385 - 198 L CA 58.521 - 198 L CB 42.284 - 199 I C 180.835 - 199 I N 120.180 - 199 I CA 63.455 - 199 I CB 38.727 - 199 I HA 4.288 - 200 K C 178.553 - 200 K N 124.674 - 200 K CA 59.972 - 200 K CB 32.601 - 200 K HA 4.033 - 201 N C 172.984 - 201 N N 114.113 - 201 N CA 53.537 - 201 N CB 38.768 - 201 N HA 4.674 - 202 K C 175.542 - 202 K N 111.642 - 202 K CA 57.605 - 202 K CB 27.809 - 202 K HA 3.914 - 203 H C 175.360 - 203 H N 116.427 - 203 H CA 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0.877235240938 A -189 0.889776924356 K -190 0.874135307026 A -191 0.866311097419 G -192 0.860992017632 L -193 0.88131372682 T -194 0.891414730434 F -195 0.903641473982 L -196 0.904521175269 V -197 0.90073625499 D -198 0.883674796405 L -199 0.866355869155 I -200 0.853418129126 K -201 0.833907453058 N -202 0.832250314838 K -203 0.815451123793 H -204 0.823365873565 M -205 0.803645850708 N -206 0.828399397956 A -207 0.850718689293 D -208 0.901479139615 T -209 0.915384120464 D -210 0.91975759921 Y -211 0.902534611575 S -212 0.888932822778 I -213 0.870099795311 A -214 0.863783593302 E -215 0.863738083012 A -216 0.86862577877 A -217 0.853354868451 F -218 0.79120330191 N -219 0.728162832317 K -220 0.730574858531 G -221 0.777491289448 E -222 0.861640821618 T -223 0.886222793748 A -224 0.904578781815 M -225 0.881845263819 T -226 0.845165246513 I -227 0.807184315062 N -228 0.803456102955 G -229 0.808952348563 P -230 0.821073929845 NONE -231 0.773208848919 A -232 0.756088963636 W -239 0.876335918049 K -240 0.87223922441 V -241 0.888377818236 N -242 0.908041536608 Y -243 0.908843533881 G -244 0.881669736342 V -245 0.82894253702 T -246 0.757192990527 V -247 0.726451328092 L -248 0.736694326429 P -249 0.791275791092 T -250 0.825799610827 F -251 0.827123610253 K -252 0.774578961658 G -253 0.749296876259 Q -254 0.721183418359 P -255 0.723142468945 S -256 0.725020710609 K -257 0.752145005766 P -258 0.802557645288 F -259 0.850275594461 V -260 0.889096103114 G -261 0.911447997127 V -262 0.916970851072 L -263 0.92233871311 S -264 0.91746557268 A -265 0.906365404708 G -266 0.875266651502 I -267 0.846168042271 N -268 0.826020990948 A -269 0.800531387948 A -270 0.77164768509 S -271 0.778195043154 P -272 0.817955370658 N -273 0.872691804065 K -274 0.877744970811 E -275 0.857200521635 L -276 0.854396785261 A -277 0.870044573503 K -278 0.897860975284 E -279 0.908763648437 F -280 0.897453941929 L -281 0.868898816044 E -282 0.818227557567 N -283 0.794640047507 Y -284 0.802919341814 L -285 0.850123331834 L -286 0.893295509288 T -287 0.910851217739 D -288 0.894112805564 E -289 0.862077329478 G -290 0.849076188366 L -291 0.858843630877 E -292 0.879217436437 A -293 0.877597854862 V -294 0.861614888816 N -295 0.848156518585 K -296 0.835301444203 D -297 0.800270324636 K -298 0.76945109643 P -299 0.752346712792 L -300 0.790163195227 G -301 0.832119619494 A -302 0.875153780087 V -303 0.881791646756 A -304 0.88881900559 L -305 0.888470527996 K -306 0.871175135389 S -307 0.851859431143 Y -308 0.849031913802 E -309 0.864046159751 E -310 0.872813178265 E -311 0.865304917539 L -312 0.846454967051 A -313 0.817369082887 K -314 0.806910699532 D -315 0.817760672152 P -316 0.859475707852 R -317 0.882948996526 I -318 0.89330247423 A -319 0.873612966963 A -320 0.871544927845 T -321 0.867334138279 M -322 0.885265114124 E -323 0.890072180218 N -324 0.887930083559 A -325 0.861405139137 Q -326 0.825517095229 K -327 0.800075246821 G -328 0.796338967403 E -329 0.783944280271 I -330 0.755118201997 M -331 0.720740488814 P -332 0.732463070358 N -333 0.769497106994 I -334 0.804056436596 P -335 0.803692626162 Q -336 0.797204964397 M -337 0.816553075874 S -338 0.84389098321 A -339 0.872478854108 F -340 0.881302470538 W -341 0.887702405799 Y -342 0.890945786424 A -343 0.897327594109 V -344 0.897251762169 R -345 0.895101306335 T -346 0.894994844804 A -347 0.902138808776 V -348 0.905840410023 I -349 0.893688525387 N -350 0.856067280569 A -351 0.77102427391 A -352 0.676149180639 S -353 0.658840838537 G -354 0.68277775322 R -355 0.772577179753 Q -356 0.822796818443 T -357 0.885450105344 V -358 0.911601185387 D -359 0.906542558391 E -360 0.890351070337 A -361 0.881656679385 L -362 0.882281023824 K -363 0.892021732801 D -364 0.893063266894 A -365 0.901565596395 Q -366 0.895204922991 T -367 0.881229277463 R -368 0.85098071269 I -369 0.811937553865 T -370 0.792793460414 K - -pH -5.00 diff --git a/train_model/shifts/mia.tab b/train_model/shifts/mia.tab deleted file mode 100644 index 08310e8..0000000 --- a/train_model/shifts/mia.tab +++ /dev/null @@ -1,536 +0,0 @@ -DATA SEQUENCE MGPMPKLADR KLcADQEcSH PISMAVALQD YMAPDcRFLT IHRGQVVYVF -DATA SEQUENCE SKLKGRGRLF WGGSVQGDYY GDLAARLGYF PSSIVREDQT LKPGKVDVKT -DATA SEQUENCE DKWDFYcQ - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %-4s %8.2f - - 1 M HA 4.08 - 1 M CA 55.10 - 1 M CB 33.01 - 6 K HA 2.92 - 6 K H 8.28 - 6 K CA 56.40 - 6 K CB 32.43 - 6 K N 120.00 - 7 L HA 3.86 - 7 L H 3.98 - 7 L CA 54.85 - 7 L CB 43.09 - 7 L N 118.63 - 8 A HA 4.29 - 8 A H 6.57 - 8 A CA 51.23 - 8 A CB 25.59 - 8 A N 113.55 - 9 D HA 4.71 - 9 D H 9.28 - 9 D CA 55.86 - 9 D CB 42.99 - 9 D N 121.25 - 10 R HA 5.21 - 10 R H 7.82 - 10 R CA 54.84 - 10 R CB 35.64 - 10 R N 120.16 - 11 K HA 4.90 - 11 K H 9.37 - 11 K CA 54.23 - 11 K CB 37.22 - 11 K N 118.69 - 12 L HA 5.27 - 12 L H 8.89 - 12 L CA 53.03 - 12 L CB 43.90 - 12 L N 121.37 - 13 C HA 5.09 - 13 C H 9.17 - 13 C CA 53.32 - 13 C CB 50.30 - 13 C N 119.33 - 14 A HA 4.52 - 14 A H 10.34 - 14 A CA 53.55 - 14 A CB 19.59 - 14 A N 124.33 - 17 E HA 4.38 - 17 E H 7.83 - 17 E CA 55.57 - 17 E CB 28.80 - 17 E N 114.87 - 18 C HA 4.73 - 18 C H 8.44 - 18 C CA 58.60 - 18 C CB 46.16 - 18 C N 121.13 - 19 S HA 4.37 - 19 S H 9.82 - 19 S CA 59.39 - 19 S CB 65.46 - 19 S N 113.81 - 20 H HA 4.99 - 20 H H 8.17 - 20 H CA 52.80 - 20 H CB 29.57 - 20 H N 121.47 - 21 P HA 3.52 - 21 P CA 63.04 - 21 P CB 30.82 - 22 I HA 4.34 - 22 I H 9.13 - 22 I CA 62.07 - 22 I CB 41.19 - 22 I N 121.66 - 23 S HA 4.93 - 23 S H 7.62 - 23 S CA 56.23 - 23 S CB 65.46 - 23 S N 109.99 - 24 M HA 4.91 - 24 M H 8.56 - 24 M CA 54.45 - 24 M CB 35.61 - 24 M N 118.13 - 25 A HA 5.29 - 25 A H 9.43 - 25 A CA 49.96 - 25 A CB 23.43 - 25 A N 128.71 - 26 V HA 4.84 - 26 V H 8.40 - 26 V CA 60.01 - 26 V CB 34.97 - 26 V N 119.72 - 27 A HA 4.56 - 27 A H 8.81 - 27 A CA 52.65 - 27 A CB 19.59 - 27 A N 128.41 - 28 L HA 4.28 - 28 L H 9.75 - 28 L CA 55.19 - 28 L CB 43.25 - 28 L N 127.04 - 29 Q HA 4.55 - 29 Q H 7.42 - 29 Q CA 53.48 - 29 Q CB 33.30 - 29 Q N 114.05 - 30 D HA 4.84 - 30 D H 8.30 - 30 D CA 54.27 - 30 D CB 41.91 - 30 D N 118.60 - 31 Y HA 4.62 - 31 Y H 9.14 - 31 Y CA 58.30 - 31 Y CB 43.03 - 31 Y N 124.41 - 32 M HA 4.50 - 32 M H 7.98 - 32 M CA 52.80 - 32 M CB 32.33 - 32 M N 128.23 - 33 A HA 4.04 - 33 A H 7.86 - 33 A CA 50.93 - 33 A CB 20.68 - 33 A N 129.76 - 34 P HA 4.25 - 34 P CA 64.30 - 34 P CB 32.56 - 35 D HA 4.58 - 35 D H 7.41 - 35 D CA 53.47 - 35 D CB 42.12 - 35 D N 110.00 - 36 C HA 4.75 - 36 C H 8.73 - 36 C CA 58.45 - 36 C CB 41.90 - 36 C N 116.10 - 37 R HA 4.31 - 37 R H 9.32 - 37 R CA 58.47 - 37 R CB 32.44 - 37 R N 123.41 - 38 F HA 5.39 - 38 F H 8.44 - 38 F CA 57.37 - 38 F CB 42.40 - 38 F N 116.73 - 39 L HA 4.64 - 39 L H 9.14 - 39 L CA 53.77 - 39 L CB 45.20 - 39 L N 123.13 - 40 T HA 4.92 - 40 T H 7.82 - 40 T CA 63.01 - 40 T CB 69.95 - 40 T N 119.12 - 41 I HA 4.40 - 41 I H 9.12 - 41 I CA 59.85 - 41 I CB 43.22 - 41 I N 128.51 - 42 H HA 5.26 - 42 H H 8.76 - 42 H CA 53.08 - 42 H CB 30.65 - 42 H N 124.03 - 43 R HA 3.22 - 43 R H 8.99 - 43 R CA 58.58 - 43 R CB 30.34 - 43 R N 123.42 - 44 G HA2 4.40 - 44 G H 8.81 - 44 G HA3 3.49 - 44 G CA 44.93 - 44 G N 115.60 - 45 Q HA 4.26 - 45 Q H 8.08 - 45 Q CA 57.42 - 45 Q CB 30.52 - 45 Q N 121.19 - 46 V HA 4.50 - 46 V H 8.39 - 46 V CA 62.29 - 46 V CB 32.50 - 46 V N 124.06 - 47 V HA 4.56 - 47 V H 8.99 - 47 V CA 59.87 - 47 V CB 35.54 - 47 V N 126.86 - 48 Y HA 4.91 - 48 Y H 9.18 - 48 Y CA 57.65 - 48 Y CB 39.90 - 48 Y N 125.98 - 49 V HA 4.38 - 49 V H 8.97 - 49 V CA 63.34 - 49 V CB 31.69 - 49 V N 126.39 - 50 F HA 4.49 - 50 F H 9.85 - 50 F CA 60.35 - 50 F CB 42.52 - 50 F N 128.37 - 51 S HA 5.49 - 51 S H 8.58 - 51 S CA 56.23 - 51 S CB 67.50 - 51 S N 113.05 - 52 K HA 4.83 - 52 K H 8.61 - 52 K CA 55.60 - 52 K CB 34.77 - 52 K N 121.35 - 53 L HA 4.37 - 53 L H 8.29 - 53 L CA 56.32 - 53 L CB 39.86 - 53 L N 122.64 - 54 K HA 4.75 - 54 K H 7.42 - 54 K CA 54.57 - 54 K CB 35.77 - 54 K N 116.65 - 55 G HA2 4.01 - 55 G H 9.14 - 55 G HA3 3.85 - 55 G CA 47.11 - 55 G N 112.61 - 56 R HA 4.30 - 56 R H 9.14 - 56 R CA 58.01 - 56 R CB 29.17 - 56 R N 128.23 - 57 G HA2 4.69 - 57 G H 7.74 - 57 G HA3 3.54 - 57 G CA 45.80 - 57 G N 108.29 - 58 R HA 4.30 - 58 R H 7.33 - 58 R CA 57.72 - 58 R CB 29.71 - 58 R N 117.20 - 59 L HA 3.98 - 59 L H 7.95 - 59 L CA 56.42 - 59 L CB 41.55 - 59 L N 122.08 - 60 F HA 5.16 - 60 F H 8.66 - 60 F CA 57.51 - 60 F CB 41.88 - 60 F N 117.92 - 61 W HA 5.32 - 61 W H 8.77 - 61 W CA 52.36 - 61 W CB 33.85 - 61 W N 122.45 - 62 G HA2 4.67 - 62 G H 9.28 - 62 G HA3 3.06 - 62 G CA 44.07 - 62 G N 107.99 - 63 G HA2 5.11 - 63 G H 9.41 - 63 G HA3 4.71 - 63 G CA 47.38 - 63 G N 112.54 - 64 S HA 5.24 - 64 S H 9.07 - 64 S CA 56.58 - 64 S CB 67.01 - 64 S N 113.78 - 65 V HA 4.66 - 65 V H 8.97 - 65 V CA 62.05 - 65 V CB 33.04 - 65 V N 122.14 - 66 Q HA 4.42 - 66 Q H 8.78 - 66 Q CA 56.63 - 66 Q CB 30.04 - 66 Q N 126.03 - 67 G HA2 3.90 - 67 G H 8.47 - 67 G HA3 3.79 - 67 G CA 45.28 - 67 G N 112.86 - 68 D HA 4.61 - 68 D H 8.11 - 68 D CA 53.71 - 68 D CB 40.35 - 68 D N 120.62 - 69 Y HA 4.49 - 69 Y H 7.92 - 69 Y CA 57.89 - 69 Y CB 39.11 - 69 Y N 120.97 - 70 Y HA 4.38 - 70 Y H 8.15 - 70 Y CA 58.21 - 70 Y CB 38.52 - 70 Y N 122.31 - 71 G HA2 3.90 - 71 G H 7.77 - 71 G HA3 3.70 - 71 G CA 45.56 - 71 G N 111.02 - 72 D HA 4.60 - 72 D H 8.12 - 72 D CA 53.79 - 72 D CB 40.00 - 72 D N 120.84 - 73 L HA 4.24 - 73 L H 8.11 - 73 L CA 55.60 - 73 L CB 42.32 - 73 L N 123.33 - 74 A HA 4.13 - 74 A H 8.09 - 74 A CA 52.43 - 74 A CB 19.09 - 74 A N 124.26 - 75 A HA 4.20 - 75 A H 7.85 - 75 A CA 52.37 - 75 A CB 19.47 - 75 A N 123.43 - 76 R HA 4.32 - 76 R H 7.89 - 76 R CA 55.65 - 76 R CB 31.09 - 76 R N 120.55 - 77 L HA 4.70 - 77 L H 8.15 - 77 L CA 54.15 - 77 L CB 43.36 - 77 L N 126.24 - 78 G HA2 4.20 - 78 G H 8.80 - 78 G HA3 3.70 - 78 G CA 44.90 - 78 G N 110.75 - 79 Y HA 5.81 - 79 Y H 8.50 - 79 Y CA 58.34 - 79 Y CB 41.28 - 79 Y N 118.62 - 80 F HA 5.25 - 80 F H 8.87 - 80 F CA 55.36 - 80 F CB 37.61 - 80 F N 115.42 - 81 P HA 4.64 - 81 P CA 62.10 - 81 P CB 31.01 - 82 S HA 2.88 - 82 S H 8.66 - 82 S CA 60.71 - 82 S CB 59.97 - 82 S N 123.73 - 83 S HA 4.03 - 83 S H 7.67 - 83 S CA 59.71 - 83 S CB 62.80 - 83 S N 114.35 - 84 I HA 4.34 - 84 I H 7.26 - 84 I CA 61.27 - 84 I CB 38.09 - 84 I N 115.62 - 85 V HA 5.34 - 85 V H 7.52 - 85 V CA 58.00 - 85 V CB 35.70 - 85 V N 111.81 - 86 R HA 4.75 - 86 R H 8.60 - 86 R CA 54.04 - 86 R CB 33.17 - 86 R N 121.03 - 87 E HA 4.23 - 87 E H 9.36 - 87 E CA 58.03 - 87 E CB 30.99 - 87 E N 128.50 - 88 D HA 4.95 - 88 D H 9.04 - 88 D CA 54.34 - 88 D CB 42.20 - 88 D N 127.32 - 89 Q HA 4.54 - 89 Q H 7.66 - 89 Q CA 55.61 - 89 Q CB 31.79 - 89 Q N 118.70 - 90 T HA 4.04 - 90 T H 9.01 - 90 T CA 63.40 - 90 T CB 68.86 - 90 T N 124.01 - 91 L HA 4.38 - 91 L H 9.06 - 91 L CA 56.07 - 91 L CB 41.94 - 91 L N 130.72 - 92 K HA 4.62 - 92 K H 8.17 - 92 K CA 53.64 - 92 K CB 35.68 - 92 K N 122.62 - 93 P HA 4.17 - 93 P CA 63.08 - 93 P CB 32.28 - 100 T HA 4.50 - 100 T H 7.86 - 100 T CA 60.26 - 100 T CB 70.63 - 100 T N 113.71 - 108 Q HA 4.25 - 108 Q H 8.48 - 108 Q CA 57.70 - 108 Q CB 30.21 - 108 Q N 129.15 - -S2 -1 0.750395043785 M -6 0.901058714473 K -7 0.894645464789 L -8 0.895398468394 A -9 0.898070223354 D -10 0.908589045823 R -11 0.921866859158 K -12 0.929216610243 L -13 0.924346234493 C -14 0.849917553308 A -17 0.764646253773 E -18 0.787143838622 C -19 0.784946207804 S -20 0.775066762367 H -21 0.802147466552 P -22 0.825959689293 I -23 0.877244029121 S -24 0.892226378642 M -25 0.904171416476 A -26 0.864781342497 V -27 0.826415911017 A -28 0.808705530054 L -29 0.819771878321 Q -30 0.82077735606 D -31 0.804667348066 Y -32 0.788824170785 M -33 0.78587884491 A -34 0.80364240224 P -35 0.823246521602 D -36 0.847625009239 C -37 0.850489361924 R -38 0.856992571067 F -39 0.859150942235 L -40 0.868120623395 T -41 0.878289832279 I -42 0.880993222992 H -43 0.871583931561 R -44 0.82593555033 G -45 0.810511788257 Q -46 0.806652056219 V -47 0.836588489028 V -48 0.838041759242 Y -49 0.857952092361 V -50 0.873133717786 F -51 0.888875207244 S -52 0.86882412821 K -53 0.841846222736 L -54 0.835035375773 K -55 0.829685391016 G -56 0.829883460026 R -57 0.810038224351 G -58 0.798322010995 R -59 0.819633097414 L -60 0.860699133668 F -61 0.914722676403 W -62 0.926079651702 G -63 0.923523136514 G -64 0.878407251145 S -65 0.766494214165 V -66 0.662619478627 Q -67 0.584011383548 G -68 0.525642562726 D -69 0.430213978173 Y -70 0.417234589048 Y -71 0.421275695865 G -72 0.477028356877 D -73 0.394238138772 L -74 0.364458069641 A -75 0.400338156179 A -76 0.53966416347 R -77 0.706529059168 L -78 0.785674938632 G -79 0.855131266751 Y -80 0.886405106505 F -81 0.90684185945 P -82 0.908134834348 S -83 0.904905997735 S -84 0.908184932652 I -85 0.91865333251 V -86 0.902947719941 R -87 0.870671557356 E -88 0.843713675331 D -89 0.823837948183 Q -90 0.814934822985 T -91 0.756964626279 L -92 0.701503442669 K -93 0.63469545395 P -100 0.727100296828 T -108 0.775848750209 Q - -pH -5.00 diff --git a/train_model/shifts/mmp.tab b/train_model/shifts/mmp.tab deleted file mode 100644 index f985a4b..0000000 --- a/train_model/shifts/mmp.tab +++ /dev/null @@ -1,1047 +0,0 @@ -REMARK SHIFT outlier: 133 P HA, SPARTA prediction error 1.92342 ppm -REMARK SHIFT outlier: 21 N C, SPARTA prediction error 9.744 ppm -REMARK SHIFT outlier: 65 G C, SPARTA prediction error 9.834 ppm -REMARK SHIFT outlier: 79 S H, SPARTA prediction error 3.71644 ppm - -DATA FIRST_RESID 1 -DATA SEQUENCE YNVFPRTLKW SKMNLTYRIV NYTPDMTHSE VEKAFKKAFK VWSDVTPLNF -DATA SEQUENCE TRLHDGIADI MISFGIKEHG DFYPFDGPSG LLAHAFPPGP NYGGDAHFDD -DATA SEQUENCE DETWTSSSKG YNLFLVAAHE FGHSLGLDHS KDPGALMFPI YTYTGKSHFM -DATA SEQUENCE LPDDDVQGIQ SLYGP - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 Y CA 55.580 - 1 Y HA 4.320 - 1 Y CB 38.090 - 1 Y C 171.710 - 2 N N 118.950 - 2 N HN 9.800 - 2 N CA 53.400 - 2 N HA 5.070 - 2 N CB 43.300 - 2 N C 173.320 - 3 V N 115.480 - 3 V HN 8.400 - 3 V CA 59.820 - 3 V HA 4.745 - 3 V CB 32.530 - 3 V C 176.370 - 4 F N 121.430 - 4 F HN 8.040 - 4 F CA 58.660 - 4 F HA 4.320 - 4 F CB 43.300 - 5 P CA 64.330 - 5 P HA 4.410 - 5 P CB 31.700 - 5 P C 177.210 - 6 R N 116.090 - 6 R HN 8.480 - 6 R CA 57.700 - 6 R HA 3.995 - 6 R CB 28.070 - 6 R C 175.830 - 7 T N 114.350 - 7 T HN 8.410 - 7 T CA 62.620 - 7 T HA 3.865 - 7 T CB 67.460 - 7 T C 173.830 - 8 L N 122.690 - 8 L HN 6.890 - 8 L CA 54.700 - 8 L HA 4.290 - 8 L CB 42.220 - 8 L C 175.800 - 9 K N 116.620 - 9 K HN 7.850 - 9 K CA 55.020 - 9 K HA 4.505 - 9 K CB 34.600 - 9 K C 175.580 - 10 W N 122.800 - 10 W HN 8.200 - 10 W CA 57.920 - 10 W HA 4.600 - 10 W CB 30.410 - 11 S CA 58.440 - 11 S HA 4.650 - 11 S CB 63.520 - 11 S C 172.830 - 12 K N 119.050 - 12 K HN 7.520 - 12 K CA 54.085 - 12 K HA 4.745 - 12 K CB 34.530 - 12 K C 173.500 - 13 M N 113.970 - 13 M HN 8.190 - 13 M CA 54.315 - 13 M HA 4.505 - 13 M CB 33.940 - 13 M C 174.420 - 14 N N 115.810 - 14 N HN 7.360 - 14 N CA 51.800 - 14 N HA 4.870 - 14 N CB 37.930 - 14 N C 173.400 - 15 L N 124.630 - 15 L HN 8.050 - 15 L CA 53.215 - 15 L HA 4.530 - 15 L CB 44.850 - 15 L C 177.270 - 16 T N 112.470 - 16 T HN 9.390 - 16 T CA 58.120 - 16 T HA 5.565 - 16 T CB 72.940 - 16 T C 174.220 - 17 Y N 117.500 - 17 Y HN 8.650 - 17 Y CA 54.810 - 17 Y HA 5.640 - 17 Y CB 42.570 - 17 Y C 172.040 - 18 R N 119.370 - 18 R HN 8.240 - 18 R CA 55.095 - 18 R HA 4.545 - 18 R CB 34.330 - 18 R C 173.530 - 19 I N 128.620 - 19 I HN 8.830 - 19 I CA 61.315 - 19 I HA 4.165 - 19 I CB 37.430 - 19 I C 174.940 - 20 V N 130.200 - 20 V HN 9.660 - 20 V CA 66.495 - 20 V HA 3.485 - 20 V CB 32.250 - 20 V C 175.510 - 21 N N 115.550 - 21 N HN 7.780 - 21 N CA 51.335 - 21 N HA 4.710 - 21 N CB 39.180 - 22 Y N 111.730 - 22 Y HN 8.160 - 22 Y CA 57.620 - 22 Y HA 4.450 - 22 Y CB 41.220 - 22 Y C 175.390 - 23 T N 110.770 - 23 T HN 7.610 - 23 T CA 55.200 - 23 T HA 4.980 - 23 T CB 67.500 - 24 P CA 63.190 - 24 P HA 4.750 - 24 P CB 31.710 - 24 P C 177.410 - 25 D N 121.850 - 25 D HN 8.940 - 25 D CA 55.980 - 25 D HA 4.175 - 25 D CB 41.740 - 25 D C 175.560 - 26 M N 114.310 - 26 M HN 7.240 - 26 M CA 53.480 - 26 M HA 4.765 - 26 M CB 40.610 - 26 M C 174.790 - 27 T N 110.320 - 27 T HN 8.580 - 27 T CA 61.580 - 27 T HA 4.440 - 27 T CB 70.420 - 28 H CA 58.760 - 28 H HA 4.260 - 28 H CB 28.370 - 28 H C 177.790 - 29 S N 112.510 - 29 S HN 8.590 - 29 S CA 61.300 - 29 S HA 4.380 - 29 S CB 62.550 - 29 S C 177.310 - 30 E N 121.820 - 30 E HN 7.720 - 30 E CA 59.530 - 30 E HA 4.020 - 30 E CB 30.340 - 30 E C 179.880 - 31 V N 122.530 - 31 V HN 8.090 - 31 V CA 66.885 - 31 V HA 3.225 - 31 V CB 32.020 - 31 V C 176.720 - 32 E N 117.520 - 32 E HN 8.510 - 32 E CA 59.905 - 32 E HA 4.010 - 32 E CB 29.140 - 32 E C 180.020 - 33 K N 119.810 - 33 K HN 8.440 - 33 K CA 59.345 - 33 K HA 4.095 - 33 K CB 32.850 - 33 K C 178.300 - 34 A N 122.580 - 34 A HN 7.840 - 34 A CA 55.625 - 34 A HA 4.195 - 34 A CB 17.653 - 34 A C 180.050 - 35 F N 113.820 - 35 F HN 7.930 - 35 F CA 58.770 - 35 F HA 4.680 - 35 F CB 37.180 - 35 F C 177.270 - 36 K N 120.030 - 36 K HN 8.490 - 36 K CA 60.815 - 36 K HA 4.185 - 36 K CB 33.020 - 36 K C 180.020 - 37 K N 119.810 - 37 K HN 8.440 - 37 K CA 59.780 - 37 K HA 4.080 - 37 K CB 32.790 - 37 K C 178.680 - 38 A N 123.370 - 38 A HN 8.380 - 38 A CA 55.720 - 38 A HA 4.255 - 38 A CB 19.343 - 38 A C 178.290 - 39 F N 114.330 - 39 F HN 8.120 - 39 F CA 63.050 - 39 F HA 4.225 - 39 F CB 38.830 - 39 F C 178.410 - 40 K N 120.850 - 40 K HN 7.850 - 40 K CA 58.340 - 40 K HA 4.625 - 40 K CB 32.820 - 40 K C 177.490 - 41 V N 112.930 - 41 V HN 7.350 - 41 V CA 65.070 - 41 V HA 3.955 - 41 V CB 31.230 - 41 V C 176.840 - 42 W N 116.240 - 42 W HN 6.860 - 42 W CA 57.740 - 42 W HA 4.920 - 42 W CB 30.910 - 42 W C 180.620 - 43 S N 117.460 - 43 S HN 9.170 - 43 S CA 61.515 - 43 S HA 4.395 - 43 S CB 63.330 - 43 S C 176.700 - 44 D N 120.600 - 44 D HN 8.680 - 44 D CA 56.820 - 44 D HA 4.760 - 44 D CB 41.130 - 44 D C 178.010 - 45 V N 107.760 - 45 V HN 7.150 - 45 V CA 60.395 - 45 V HA 5.015 - 45 V CB 32.570 - 45 V C 173.800 - 46 T N 109.230 - 46 T HN 7.400 - 46 T CA 60.460 - 46 T HA 5.670 - 46 T CB 72.400 - 46 T C 173.840 - 47 P CA 62.310 - 47 P HA 4.930 - 47 P CB 31.040 - 47 P C 176.670 - 48 L N 117.260 - 48 L HN 7.240 - 48 L CA 55.270 - 48 L HA 4.315 - 48 L CB 43.730 - 48 L C 176.570 - 49 N N 117.850 - 49 N HN 8.180 - 49 N CA 52.175 - 49 N HA 4.740 - 49 N CB 42.810 - 49 N C 172.110 - 50 F N 118.930 - 50 F HN 8.370 - 50 F CA 56.625 - 50 F HA 5.195 - 50 F CB 41.590 - 50 F C 175.610 - 51 T N 120.150 - 51 T HN 8.520 - 51 T CA 61.550 - 51 T HA 4.440 - 51 T CB 71.470 - 51 T C 171.780 - 52 R N 128.510 - 52 R HN 8.520 - 52 R CA 55.290 - 52 R HA 3.340 - 52 R CB 30.940 - 52 R C 175.270 - 53 L N 127.050 - 53 L HN 8.980 - 53 L CA 52.980 - 53 L HA 4.680 - 53 L CB 44.220 - 54 H CA 57.380 - 54 H HA 4.460 - 54 H CB 31.540 - 54 H C 174.010 - 55 D N 117.000 - 55 D HN 7.680 - 55 D CA 52.520 - 55 D HA 4.625 - 55 D CB 43.890 - 55 D C 174.670 - 56 G N 106.850 - 56 G HN 8.320 - 56 G CA 44.485 - 56 G HA2 4.120 - 56 G HA3 3.800 - 56 G C 172.840 - 57 I N 118.920 - 57 I HN 8.220 - 57 I CA 60.460 - 57 I HA 4.155 - 57 I CB 37.380 - 57 I C 175.000 - 58 A N 131.480 - 58 A HN 7.940 - 58 A CA 49.070 - 58 A HA 4.545 - 58 A CB 22.670 - 58 A C 176.970 - 59 D N 121.150 - 59 D HN 8.320 - 59 D CA 58.600 - 59 D HA 4.410 - 59 D CB 41.180 - 59 D C 177.420 - 60 I N 123.890 - 60 I HN 8.850 - 60 I CA 61.235 - 60 I HA 4.165 - 60 I CB 39.100 - 60 I C 174.170 - 61 M N 126.960 - 61 M HN 7.480 - 61 M CA 53.845 - 61 M HA 4.950 - 61 M CB 32.850 - 61 M C 176.740 - 62 I N 128.080 - 62 I HN 9.090 - 62 I CA 60.820 - 62 I HA 5.415 - 62 I CB 40.690 - 62 I C 174.400 - 63 S N 117.760 - 63 S HN 8.820 - 63 S CA 56.835 - 63 S HA 5.175 - 63 S CB 66.590 - 63 S C 172.360 - 64 F N 120.720 - 64 F HN 9.930 - 64 F CA 56.330 - 64 F HA 5.535 - 64 F CB 41.860 - 64 F C 177.190 - 65 G N 109.540 - 65 G HN 9.030 - 65 G CA 44.515 - 65 G HA2 4.840 - 65 G HA3 3.600 - 66 I N 116.480 - 66 I HN 8.430 - 66 I CA 59.705 - 66 I HA 4.810 - 66 I CB 42.200 - 66 I C 174.420 - 67 K N 121.550 - 67 K HN 9.850 - 67 K CA 57.365 - 67 K HA 3.845 - 67 K CB 30.290 - 67 K C 177.660 - 68 E N 127.760 - 68 E HN 8.180 - 68 E CA 57.750 - 68 E HA 4.310 - 68 E CB 28.500 - 68 E C 174.760 - 74 P CA 63.040 - 74 P HA 4.370 - 74 P CB 31.560 - 74 P C 178.360 - 75 F N 118.280 - 75 F HN 7.970 - 75 F CA 56.875 - 75 F HA 4.795 - 75 F CB 38.140 - 75 F C 175.880 - 76 D N 116.110 - 76 D HN 8.350 - 76 D CA 53.405 - 76 D HA 4.735 - 76 D CB 41.930 - 76 D C 177.370 - 77 G N 110.040 - 77 G HN 8.680 - 77 G CA 43.960 - 77 G HA2 4.470 - 77 G HA3 4.470 - 78 P CA 63.900 - 78 P HA 4.050 - 78 P CB 31.700 - 79 S N 124.750 - 79 S CA 58.430 - 79 S HA 3.560 - 79 S CB 63.080 - 79 S C 174.390 - 80 G N 111.490 - 80 G HN 8.360 - 80 G CA 46.345 - 80 G HA2 4.020 - 80 G HA3 3.410 - 80 G C 173.600 - 81 L N 130.140 - 81 L HN 10.060 - 81 L CA 56.430 - 81 L HA 3.715 - 81 L CB 41.260 - 81 L C 177.310 - 82 L N 127.580 - 82 L HN 7.980 - 82 L CA 55.855 - 82 L HA 4.300 - 82 L CB 43.660 - 82 L C 175.520 - 83 A N 114.260 - 83 A HN 6.780 - 83 A CA 51.220 - 83 A HA 4.535 - 83 A CB 21.990 - 83 A C 174.960 - 84 H N 116.650 - 84 H HN 8.980 - 84 H CA 54.075 - 84 H HA 5.145 - 84 H CB 31.290 - 84 H C 171.370 - 85 A N 121.150 - 85 A HN 8.320 - 85 A CA 50.250 - 85 A HA 5.085 - 85 A CB 23.330 - 85 A C 176.560 - 86 F N 120.870 - 86 F HN 8.100 - 86 F CA 54.840 - 86 F HA 4.640 - 86 F CB 41.100 - 88 P CA 64.180 - 88 P HA 3.110 - 88 P CB 31.670 - 88 P C 174.490 - 89 G N 106.900 - 89 G HN 5.570 - 89 G CA 44.170 - 92 Y CA 59.130 - 92 Y HA 4.510 - 92 Y CB 35.970 - 92 Y C 175.040 - 93 G N 105.390 - 93 G HN 7.820 - 93 G CA 47.245 - 93 G HA2 3.280 - 93 G HA3 3.860 - 93 G C 175.050 - 94 G N 119.870 - 94 G HN 8.020 - 94 G CA 46.815 - 94 G HA2 4.720 - 94 G HA3 4.290 - 94 G C 171.710 - 95 D N 122.740 - 95 D HN 8.600 - 95 D CA 55.980 - 95 D HA 4.610 - 95 D CB 40.180 - 95 D C 173.280 - 96 A N 118.410 - 96 A HN 7.900 - 96 A CA 50.995 - 96 A HA 4.970 - 96 A CB 22.720 - 96 A C 174.720 - 97 H N 120.970 - 97 H HN 9.050 - 97 H CA 50.800 - 97 H HA 5.930 - 97 H CB 34.710 - 97 H C 173.640 - 98 F N 121.970 - 98 F HN 8.820 - 98 F CA 56.920 - 98 F HA 4.220 - 98 F CB 42.030 - 98 F C 173.930 - 99 D N 122.960 - 99 D HN 8.030 - 99 D CA 53.880 - 99 D HA 3.880 - 99 D CB 40.960 - 99 D C 179.190 - 100 D N 128.980 - 100 D HN 10.200 - 100 D CA 53.385 - 100 D HA 5.580 - 100 D CB 40.890 - 100 D C 179.490 - 101 D N 123.840 - 101 D HN 9.350 - 101 D CA 56.575 - 101 D HA 4.980 - 101 D CB 39.060 - 101 D C 177.770 - 102 E N 114.890 - 102 E HN 7.340 - 102 E CA 53.115 - 102 E HA 4.780 - 102 E CB 27.030 - 102 E C 177.480 - 103 T N 122.130 - 103 T HN 8.140 - 103 T CA 61.645 - 103 T HA 4.330 - 103 T CB 68.760 - 103 T C 172.140 - 104 W N 132.110 - 104 W HN 9.590 - 104 W CA 56.100 - 104 W HA 5.265 - 104 W CB 31.130 - 104 W C 176.340 - 105 T N 113.210 - 105 T HN 8.780 - 105 T CA 59.980 - 105 T HA 4.955 - 105 T CB 71.410 - 105 T C 174.400 - 106 S N 115.700 - 106 S HN 8.600 - 106 S CA 57.645 - 106 S HA 4.930 - 106 S CB 63.940 - 106 S C 174.930 - 107 S N 121.210 - 107 S HN 8.970 - 107 S CA 56.940 - 107 S HA 4.950 - 107 S CB 65.020 - 107 S C 172.770 - 108 S CA 57.990 - 108 S HA 4.020 - 108 S CB 63.990 - 108 S C 174.800 - 109 K N 124.730 - 109 K HN 7.840 - 109 K CA 55.545 - 109 K HA 4.305 - 109 K CB 32.090 - 109 K C 175.140 - 110 G N 109.890 - 110 G HN 7.910 - 110 G CA 44.855 - 110 G HA2 3.785 - 110 G HA3 3.390 - 110 G C 173.280 - 111 Y N 122.160 - 111 Y HN 8.320 - 111 Y CA 58.320 - 111 Y HA 4.055 - 111 Y CB 40.400 - 111 Y C 173.770 - 112 N N 123.610 - 112 N HN 8.520 - 112 N CA 54.500 - 112 N HA 4.960 - 112 N CB 40.860 - 112 N C 175.050 - 113 L N 129.760 - 113 L HN 8.680 - 113 L CA 58.190 - 113 L HA 4.340 - 113 L CB 41.890 - 113 L C 176.650 - 114 F N 118.460 - 114 F HN 8.560 - 114 F CA 60.585 - 114 F HA 4.015 - 114 F CB 37.540 - 114 F C 174.960 - 115 L N 120.370 - 115 L HN 8.120 - 115 L CA 57.785 - 115 L HA 3.185 - 115 L CB 43.350 - 115 L C 178.840 - 116 V N 115.550 - 116 V HN 7.800 - 116 V CA 65.860 - 116 V HA 4.130 - 116 V CB 32.040 - 116 V C 178.580 - 117 A N 122.040 - 117 A HN 9.340 - 117 A CA 55.265 - 117 A HA 3.540 - 117 A CB 17.753 - 117 A C 176.750 - 118 A N 118.970 - 118 A HN 8.600 - 118 A CA 56.590 - 118 A HA 3.805 - 118 A CB 17.083 - 118 A C 179.820 - 119 H N 117.830 - 119 H HN 7.530 - 119 H CA 58.855 - 119 H HA 4.600 - 119 H CB 28.740 - 119 H C 176.480 - 120 E N 118.070 - 120 E HN 9.190 - 120 E CA 58.825 - 120 E HA 3.990 - 120 E CB 28.020 - 120 E C 178.140 - 121 F N 116.900 - 121 F HN 9.120 - 121 F CA 55.750 - 121 F HA 4.860 - 121 F CB 36.020 - 121 F C 177.610 - 122 G N 108.900 - 122 G HN 7.810 - 122 G CA 48.490 - 122 G HA2 4.175 - 122 G HA3 2.510 - 122 G C 177.480 - 123 H N 121.710 - 123 H HN 7.320 - 123 H CA 57.615 - 123 H HA 5.545 - 123 H CB 28.180 - 123 H C 179.480 - 124 S N 116.950 - 124 S HN 9.000 - 124 S CA 63.090 - 124 S HA 4.720 - 124 S C 175.420 - 125 L N 114.710 - 125 L HN 7.600 - 125 L CA 55.085 - 125 L HA 4.670 - 125 L CB 43.560 - 125 L C 178.060 - 126 G N 108.140 - 126 G HN 8.400 - 126 G CA 45.175 - 126 G HA2 5.060 - 126 G HA3 3.580 - 126 G C 172.780 - 127 L N 120.660 - 127 L HN 8.900 - 127 L CA 54.550 - 127 L HA 4.685 - 127 L CB 41.930 - 127 L C 175.400 - 128 D N 123.400 - 128 D HN 8.230 - 128 D CA 50.320 - 128 D HA 4.035 - 128 D CB 42.510 - 128 D C 174.940 - 129 H N 117.000 - 129 H HN 9.060 - 129 H CA 57.295 - 129 H HA 5.000 - 129 H CB 29.060 - 129 H C 175.520 - 130 S N 115.710 - 130 S HN 6.990 - 130 S CA 56.455 - 130 S HA 4.215 - 130 S CB 64.350 - 130 S C 175.050 - 131 K N 122.260 - 131 K HN 8.510 - 131 K CA 56.160 - 131 K HA 4.625 - 131 K CB 32.510 - 131 K C 175.800 - 132 D N 124.640 - 132 D HN 8.860 - 132 D CA 51.310 - 132 D HA 4.750 - 132 D CB 41.300 - 132 D C 174.170 - 133 P CA 62.580 - 133 P CB 31.680 - 133 P C 171.780 - 134 G N 106.340 - 134 G HN 8.520 - 134 G CA 44.505 - 134 G HA2 4.175 - 134 G HA3 3.560 - 134 G C 173.440 - 135 A N 124.740 - 135 A HN 8.050 - 135 A CA 51.990 - 135 A HA 4.610 - 135 A CB 20.040 - 135 A C 177.280 - 136 L N 132.780 - 136 L HN 12.170 - 136 L CA 58.050 - 136 L HA 4.540 - 136 L CB 42.080 - 136 L C 181.320 - 137 M N 114.320 - 137 M HN 9.090 - 137 M CA 53.195 - 137 M HA 4.635 - 137 M CB 27.160 - 137 M C 177.670 - 138 F N 128.050 - 138 F HN 8.060 - 138 F CA 57.340 - 138 F HA 4.890 - 138 F CB 40.070 - 138 F C 176.880 - 139 P CA 63.260 - 139 P HA 3.650 - 139 P CB 27.550 - 139 P C 172.630 - 140 I N 118.840 - 140 I HN 7.520 - 140 I CA 60.055 - 140 I HA 4.640 - 140 I CB 40.590 - 140 I C 175.420 - 141 Y N 127.420 - 141 Y HN 9.210 - 141 Y CA 59.075 - 141 Y HA 4.915 - 141 Y CB 38.750 - 141 Y C 174.480 - 142 T N 126.210 - 142 T HN 8.810 - 142 T CA 61.285 - 142 T HA 4.265 - 142 T CB 70.800 - 142 T C 172.140 - 143 Y N 126.010 - 143 Y HN 8.510 - 143 Y CA 58.730 - 143 Y HA 4.310 - 143 Y CB 39.370 - 143 Y C 175.320 - 144 T CA 61.300 - 144 T HA 4.240 - 144 T CB 69.730 - 144 T C 174.330 - 145 G N 110.170 - 145 G HN 7.240 - 145 G CA 45.785 - 145 G HA2 3.920 - 145 G HA3 3.770 - 145 G C 174.210 - 146 K N 120.090 - 146 K HN 7.700 - 146 K CA 56.490 - 146 K HA 4.320 - 146 K CB 33.000 - 146 K C 176.800 - 149 F CA 59.260 - 149 F HA 4.310 - 149 F CB 40.260 - 149 F C 174.040 - 150 M N 126.880 - 150 M HN 7.250 - 150 M CA 53.440 - 150 M HA 4.370 - 150 M CB 34.670 - 150 M C 173.800 - 151 L N 127.220 - 151 L HN 8.400 - 151 L CA 53.320 - 151 L HA 4.140 - 151 L CB 42.940 - 151 L C 174.220 - 152 P CA 62.890 - 152 P HA 4.360 - 152 P CB 33.160 - 152 P C 176.200 - 153 D N 120.680 - 153 D HN 8.400 - 153 D CA 57.950 - 153 D HA 4.330 - 153 D CB 41.240 - 153 D C 178.020 - 154 D N 116.790 - 154 D HN 8.900 - 154 D CA 58.815 - 154 D HA 4.430 - 154 D CB 43.830 - 154 D C 177.310 - 155 D N 114.540 - 155 D HN 7.150 - 155 D CA 56.525 - 155 D HA 4.810 - 155 D CB 43.640 - 155 D C 178.600 - 156 V N 119.350 - 156 V HN 7.950 - 156 V CA 66.955 - 156 V HA 3.575 - 156 V CB 31.780 - 156 V C 178.100 - 157 Q N 117.080 - 157 Q HN 8.720 - 157 Q CA 58.615 - 157 Q HA 3.905 - 157 Q CB 28.120 - 157 Q C 179.870 - 158 G N 108.540 - 158 G HN 8.280 - 158 G CA 46.650 - 158 G HA2 2.920 - 158 G HA3 1.930 - 158 G C 176.350 - 159 I N 125.320 - 159 I HN 9.020 - 159 I CA 61.185 - 159 I HA 4.415 - 159 I CB 38.700 - 159 I C 178.450 - 160 Q N 122.360 - 160 Q HN 8.570 - 160 Q CA 58.400 - 160 Q HA 4.230 - 160 Q CB 26.860 - 160 Q C 179.430 - 161 S N 119.650 - 161 S HN 7.950 - 161 S CA 61.765 - 161 S HA 4.270 - 161 S CB 61.100 - 161 S C 175.020 - 162 L N 120.860 - 162 L HN 6.780 - 162 L CA 56.485 - 162 L HA 4.205 - 162 L CB 44.610 - 162 L C 177.680 - 163 Y N 113.970 - 163 Y HN 7.650 - 163 Y CA 58.880 - 163 Y HA 4.790 - 163 Y CB 41.180 - 163 Y C 175.770 - 164 G N 109.540 - 164 G HN 8.350 - 164 G CA 44.480 - 164 G HA2 4.340 - 164 G HA3 4.080 - 164 G C 180.340 - -S2 -1 0.708148543531 Y -2 0.712756943413 N -3 0.726580964023 V -4 0.753066940178 F -5 0.764854251474 P -6 0.776463387088 R -7 0.776078582291 T -8 0.769340967428 L -9 0.75349941693 K -10 0.761834090439 W -11 0.798695793864 S -12 0.844186099243 K -13 0.843534184679 M -14 0.851747489152 N -15 0.867458209461 L -16 0.907260148171 T -17 0.914787710906 Y -18 0.896758132309 R -19 0.869525909298 I -20 0.853593119572 V -21 0.846502267198 N -22 0.843773268497 Y -23 0.848947196692 T -24 0.854957085363 P -25 0.864630282883 D -26 0.871459762127 M -27 0.873435593304 T -28 0.886579497152 H -29 0.892299897972 S -30 0.909120945968 E -31 0.90841317217 V -32 0.9049490022 E -33 0.878224418042 K -34 0.865746831783 A -35 0.857365567443 F -36 0.86650315448 K -37 0.872057034369 K -38 0.873945322601 A -39 0.877912125233 F -40 0.873283390611 K -41 0.873274815531 V -42 0.876560591351 W -43 0.888934513875 S -44 0.904522851375 D -45 0.911072304901 V -46 0.892624726158 T -47 0.85231485948 P -48 0.813709002276 L -49 0.805213062856 N -50 0.821342607848 F -51 0.845781128555 T -52 0.85719371809 R -53 0.847974585763 L -54 0.82329141819 H -55 0.783275944676 D -56 0.77082854993 G -57 0.792025042849 I -58 0.836562499814 A -59 0.865064696681 D -60 0.867488727297 I -61 0.875329322062 M -62 0.890065378063 I -63 0.896574127779 S -64 0.894351793081 F -65 0.882587873373 G -66 0.874076223363 I -67 0.85062438282 K -68 0.825757764265 E -74 0.713976474988 P -75 0.735039317066 F -76 0.770775174268 D -77 0.80453382318 G -78 0.813119109986 P -79 0.82145636809 S -80 0.81107685942 G -81 0.832855195395 L -82 0.842770055227 L -83 0.875323005994 A -84 0.865937402629 H -85 0.859618625143 A -86 0.851544615473 F -88 0.899078298082 P -89 0.908876973746 G -92 0.836705502652 Y -93 0.851101388489 G -94 0.88318706197 G -95 0.901935395576 D -96 0.913290239935 A -97 0.915712849889 H -98 0.912632996815 F -99 0.915156422287 D -100 0.917052992243 D -101 0.906435231689 D -102 0.888546580767 E -103 0.864799679617 T -104 0.853988363755 W -105 0.845894006244 T -106 0.833895535868 S -107 0.816904249783 S -108 0.771813350967 S -109 0.749913719779 K -110 0.727842129041 G -111 0.754446664048 Y -112 0.78076866874 N -113 0.833775882326 L -114 0.865787977646 F -115 0.892944322229 L -116 0.898735898117 V -117 0.901366670448 A -118 0.898955106859 A -119 0.892776414914 H -120 0.89676599976 E -121 0.905973867652 F -122 0.919784391885 G -123 0.913503248222 H -124 0.88457624171 S -125 0.852549189773 L -126 0.838219343831 G -127 0.837448303633 L -128 0.840719057859 D -129 0.806885357438 H -130 0.775068735228 S -131 0.768498206422 K -132 0.791753578351 D -133 0.813592655553 P -134 0.827263405476 G -135 0.849685352223 A -136 0.886802015998 L -137 0.900302702299 M -138 0.893774055577 F -139 0.876441749524 P -140 0.854095353052 I -141 0.829771099336 Y -142 0.796551912553 T -143 0.725097608621 Y -144 0.617678295056 T -145 0.536157101512 G -146 0.523517310585 K -149 0.795869308826 F -150 0.797376685631 M -151 0.799857260797 L -152 0.822026706764 P -153 0.878557323305 D -154 0.911460575208 D -155 0.918617618648 D -156 0.917592076958 V -157 0.915014558173 Q -158 0.91075506983 G -159 0.883975812571 I -160 0.858868079142 Q -161 0.827963616574 S -162 0.798093650411 L -163 0.767778571255 Y -164 0.750248848202 G - -pH -5.00 diff --git a/train_model/shifts/mmp1.tab b/train_model/shifts/mmp1.tab deleted file mode 100644 index a3287b7..0000000 --- a/train_model/shifts/mmp1.tab +++ /dev/null @@ -1,1089 +0,0 @@ -REMARK SHIFT outlier: 110 Y CA, SPARTA prediction error 5.3141 ppm - -DATA SEQUENCE VLTEGNPRWE QTHLTYRIEN YTPDLPRADV DHAIEKAFQL WSNVTPLTFT -DATA SEQUENCE KVSEGQADIM ISFVRGDHRD NSPFDGPGGN LAHAFQPGPG IGGDAHFDED -DATA SEQUENCE ERWTNNFREY NLHRVAAHEL GHSLGLSHST DIGALMYPSY TFSGDVQLAQ -DATA SEQUENCE DDIDGIQAIY GRSQNPVQP - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 V HA 3.860 - 1 V C 172.344 - 1 V CA 61.103 - 1 V CB 32.995 - 2 L HA 4.530 - 2 L C 177.044 - 2 L CA 55.303 - 2 L CB 42.395 - 3 T HA 4.340 - 3 T HN 8.280 - 3 T C 174.244 - 3 T CA 61.803 - 3 T CB 69.895 - 3 T N 117.970 - 4 E HA 4.310 - 4 E HN 8.430 - 4 E C 176.644 - 4 E CA 56.803 - 4 E CB 30.595 - 4 E N 125.270 - 5 G HA2 4.000 - 5 G HN 8.430 - 5 G HA3 3.930 - 5 G C 173.544 - 5 G CA 45.003 - 5 G N 111.570 - 6 N HA 4.920 - 6 N HN 8.270 - 6 N C 173.144 - 6 N CA 51.703 - 6 N CB 38.895 - 6 N N 121.370 - 8 R HA 4.580 - 8 R HN 7.820 - 8 R C 175.244 - 8 R CA 54.103 - 8 R CB 33.095 - 8 R N 115.470 - 9 W HA 4.710 - 9 W HN 8.090 - 9 W C 177.244 - 9 W CA 57.203 - 9 W CB 30.395 - 9 W N 123.770 - 12 T HA 4.290 - 12 T HN 7.970 - 12 T C 172.944 - 12 T CA 61.403 - 12 T CB 69.395 - 12 T N 107.370 - 13 H HA 5.110 - 13 H HN 7.310 - 13 H C 173.644 - 13 H CA 53.703 - 13 H CB 29.195 - 13 H N 121.070 - 14 L HA 4.590 - 14 L HN 8.230 - 14 L C 176.644 - 14 L CA 53.403 - 14 L CB 45.995 - 14 L N 128.470 - 15 T HA 5.580 - 15 T HN 9.270 - 15 T C 174.444 - 15 T CA 58.303 - 15 T CB 73.195 - 15 T N 112.770 - 16 Y HA 5.670 - 16 Y HN 8.570 - 16 Y C 171.744 - 16 Y CA 55.203 - 16 Y CB 43.595 - 16 Y N 118.670 - 17 R HA 4.660 - 17 R HN 8.400 - 17 R C 173.944 - 17 R CA 55.003 - 17 R CB 34.795 - 17 R N 120.670 - 18 I HA 4.430 - 18 I HN 9.210 - 18 I C 175.244 - 18 I CA 61.203 - 18 I CB 37.495 - 18 I N 129.770 - 19 E HA 3.910 - 19 E HN 9.770 - 19 E C 175.644 - 19 E CA 59.603 - 19 E CB 31.795 - 19 E N 130.070 - 20 N HA 4.740 - 20 N HN 7.820 - 20 N C 170.044 - 20 N CA 51.803 - 20 N CB 39.595 - 20 N N 116.070 - 21 Y HA 4.200 - 21 Y HN 8.430 - 21 Y C 174.144 - 21 Y CA 58.503 - 21 Y CB 41.195 - 21 Y N 115.570 - 22 T HA 4.940 - 22 T C 173.544 - 22 T CA 55.903 - 22 T CB 67.195 - 23 P HA 4.670 - 23 P C 177.244 - 23 P CA 62.903 - 23 P CB 31.795 - 24 D HA 4.140 - 24 D HN 8.990 - 24 D C 175.544 - 24 D CA 55.903 - 24 D CB 41.495 - 24 D N 123.270 - 25 L HA 4.930 - 25 L HN 7.100 - 25 L C 173.144 - 25 L CA 51.303 - 25 L CB 47.795 - 25 L N 118.170 - 26 P HA 4.490 - 26 P C 177.744 - 26 P CA 62.403 - 26 P CB 32.595 - 27 R HA 3.810 - 27 R HN 8.680 - 27 R C 178.244 - 27 R CA 60.303 - 27 R CB 30.095 - 27 R N 127.170 - 28 A HA 4.200 - 28 A HN 8.780 - 28 A C 180.344 - 28 A CA 55.003 - 28 A CB 18.695 - 28 A N 118.670 - 29 D HA 4.620 - 29 D HN 7.320 - 29 D C 179.644 - 29 D CA 57.303 - 29 D CB 41.495 - 29 D N 117.870 - 30 V HA 3.550 - 30 V HN 7.700 - 30 V C 177.244 - 30 V CA 66.703 - 30 V CB 31.595 - 30 V N 125.070 - 31 D HA 4.470 - 31 D HN 8.600 - 31 D C 179.644 - 31 D CA 58.203 - 31 D CB 40.495 - 31 D N 119.870 - 32 H HA 4.560 - 32 H HN 8.350 - 32 H C 176.344 - 32 H CA 59.203 - 32 H CB 30.095 - 32 H N 119.270 - 33 A HA 4.030 - 33 A HN 8.130 - 33 A C 180.544 - 33 A CA 55.203 - 33 A CB 18.895 - 33 A N 122.370 - 34 I HA 3.670 - 34 I HN 7.970 - 34 I C 177.244 - 34 I CA 62.603 - 34 I CB 36.495 - 34 I N 117.570 - 35 E HA 4.140 - 35 E HN 8.810 - 35 E C 179.944 - 35 E CA 60.403 - 35 E CB 30.095 - 35 E N 122.970 - 36 K HA 4.080 - 36 K HN 8.600 - 36 K C 178.944 - 36 K CA 58.203 - 36 K CB 32.095 - 36 K N 118.370 - 37 A HA 4.000 - 37 A HN 7.570 - 37 A C 177.844 - 37 A CA 55.503 - 37 A CB 18.295 - 37 A N 123.970 - 38 F HA 3.820 - 38 F HN 7.810 - 38 F C 178.644 - 38 F CA 63.603 - 38 F CB 39.095 - 38 F N 116.170 - 39 Q HA 4.280 - 39 Q HN 8.010 - 39 Q C 177.444 - 39 Q CA 58.303 - 39 Q CB 28.695 - 39 Q N 119.270 - 40 L HA 3.970 - 40 L HN 7.310 - 40 L C 178.844 - 40 L CA 57.603 - 40 L CB 42.195 - 40 L N 118.170 - 41 W HA 4.740 - 41 W HN 6.780 - 41 W C 180.244 - 41 W CA 58.303 - 41 W CB 30.895 - 41 W N 116.870 - 42 S HA 4.410 - 42 S HN 9.070 - 42 S C 176.144 - 42 S CA 61.203 - 42 S CB 63.695 - 42 S N 117.970 - 43 N HA 4.750 - 43 N HN 8.150 - 43 N C 177.044 - 43 N CA 55.103 - 43 N CB 39.395 - 43 N N 117.570 - 44 V HA 4.960 - 44 V HN 7.050 - 44 V C 174.844 - 44 V CA 60.303 - 44 V CB 32.895 - 44 V N 106.170 - 45 T HA 5.420 - 45 T HN 7.600 - 45 T C 173.144 - 45 T CA 59.903 - 45 T CB 72.395 - 45 T N 112.070 - 46 P HA 4.920 - 46 P C 176.544 - 46 P CA 62.303 - 46 P CB 31.995 - 47 L HA 4.540 - 47 L HN 7.180 - 47 L C 177.144 - 47 L CA 55.003 - 47 L CB 43.595 - 47 L N 118.470 - 48 T HA 4.390 - 48 T HN 8.300 - 48 T C 171.744 - 48 T CA 59.903 - 48 T CB 72.195 - 48 T N 114.470 - 49 F HA 5.420 - 49 F HN 8.380 - 49 F C 175.944 - 49 F CA 56.003 - 49 F CB 42.195 - 49 F N 119.970 - 50 T HA 4.500 - 50 T HN 8.610 - 50 T C 171.644 - 50 T CA 61.703 - 50 T CB 71.995 - 50 T N 121.770 - 51 K HA 3.390 - 51 K HN 8.450 - 51 K C 176.344 - 51 K CA 55.703 - 51 K CB 33.595 - 51 K N 130.970 - 52 V HA 4.670 - 52 V HN 8.760 - 52 V C 176.044 - 52 V CA 59.703 - 52 V CB 34.395 - 52 V N 124.070 - 54 E HA 4.510 - 54 E HN 7.530 - 54 E C 174.644 - 54 E CA 54.703 - 54 E CB 33.095 - 54 E N 119.470 - 55 G HA2 4.110 - 55 G HN 8.560 - 55 G HA3 3.820 - 55 G C 173.244 - 55 G CA 44.703 - 55 G N 109.170 - 56 Q HA 4.340 - 56 Q HN 8.320 - 56 Q C 174.744 - 56 Q CA 55.403 - 56 Q CB 29.595 - 56 Q N 119.870 - 57 A HA 4.560 - 57 A HN 7.730 - 57 A C 175.944 - 57 A CA 49.703 - 57 A CB 22.595 - 57 A N 127.970 - 58 D HA 4.480 - 58 D HN 8.130 - 58 D C 177.444 - 58 D CA 58.603 - 58 D CB 41.495 - 58 D N 122.470 - 59 I HA 4.260 - 59 I HN 8.820 - 59 I C 173.944 - 59 I CA 61.403 - 59 I CB 39.795 - 59 I N 125.770 - 60 M HA 5.300 - 60 M HN 7.590 - 60 M C 176.944 - 60 M CA 53.103 - 60 M CB 32.195 - 60 M N 127.970 - 61 I HA 5.620 - 61 I HN 9.270 - 61 I C 174.544 - 61 I CA 60.403 - 61 I CB 40.795 - 61 I N 128.270 - 62 S HA 5.090 - 62 S HN 8.650 - 62 S C 172.044 - 62 S CA 56.803 - 62 S CB 66.595 - 62 S N 119.370 - 63 F HA 5.310 - 63 F HN 9.180 - 63 F C 176.644 - 63 F CA 56.903 - 63 F CB 40.895 - 63 F N 123.370 - 64 V HA 4.880 - 64 V HN 8.930 - 64 V C 173.644 - 64 V CA 59.003 - 64 V CB 37.195 - 64 V N 118.170 - 65 R HA 5.250 - 65 R HN 8.640 - 65 R C 176.044 - 65 R CA 54.203 - 65 R CB 34.395 - 65 R N 119.070 - 66 G HA2 3.950 - 66 G HN 9.350 - 66 G HA3 3.820 - 66 G C 175.944 - 66 G CA 46.803 - 66 G N 108.870 - 67 D HA 4.550 - 67 D HN 9.270 - 67 D C 175.244 - 67 D CA 55.103 - 67 D CB 40.595 - 67 D N 130.570 - 68 H HA 5.110 - 68 H HN 9.350 - 68 H C 173.644 - 68 H CA 53.903 - 68 H CB 26.995 - 68 H N 126.070 - 69 R HA 3.970 - 69 R HN 8.180 - 69 R C 175.544 - 69 R CA 58.103 - 69 R CB 26.595 - 69 R N 112.970 - 70 D HA 4.710 - 70 D HN 7.180 - 70 D C 176.144 - 70 D CA 52.303 - 70 D CB 40.895 - 70 D N 117.270 - 71 N HA 4.520 - 71 N HN 8.200 - 71 N C 174.644 - 71 N CA 54.003 - 71 N CB 38.195 - 71 N N 115.070 - 72 S HA 4.700 - 72 S HN 7.630 - 72 S C 174.444 - 72 S CA 54.503 - 72 S CB 64.095 - 72 S N 116.270 - 73 P HA 4.540 - 73 P C 179.544 - 73 P CA 63.003 - 73 P CB 31.995 - 74 F HA 5.030 - 74 F HN 8.230 - 74 F C 176.244 - 74 F CA 58.603 - 74 F CB 39.995 - 74 F N 121.570 - 75 D HA 4.720 - 75 D HN 8.530 - 75 D C 177.344 - 75 D CA 53.603 - 75 D CB 41.395 - 75 D N 117.270 - 76 G HA2 4.490 - 76 G HN 8.840 - 76 G HA3 4.490 - 76 G C 170.544 - 76 G CA 44.303 - 76 G N 111.770 - 77 P HA 4.060 - 77 P C 178.244 - 77 P CA 63.803 - 77 P CB 31.695 - 78 G HA2 4.240 - 78 G HN 11.420 - 78 G HA3 3.560 - 78 G C 174.444 - 78 G CA 43.303 - 78 G N 120.870 - 79 G HA2 4.000 - 79 G HN 8.600 - 79 G HA3 3.500 - 79 G C 175.444 - 79 G CA 46.503 - 79 G N 111.670 - 80 N HA 4.670 - 80 N HN 11.050 - 80 N C 175.744 - 80 N CA 54.303 - 80 N CB 39.095 - 80 N N 130.270 - 81 L HA 4.510 - 81 L HN 9.230 - 81 L C 175.544 - 81 L CA 55.903 - 81 L CB 44.095 - 81 L N 126.370 - 82 A HA 4.750 - 82 A HN 7.470 - 82 A C 175.044 - 82 A CA 51.303 - 82 A CB 21.895 - 82 A N 115.670 - 83 H HA 4.850 - 83 H HN 8.820 - 83 H C 172.144 - 83 H CA 54.503 - 83 H CB 30.995 - 83 H N 113.470 - 84 A HA 5.160 - 84 A HN 7.930 - 84 A C 175.944 - 84 A CA 50.703 - 84 A CB 24.095 - 84 A N 121.670 - 85 F HA 4.390 - 85 F HN 8.190 - 85 F C 175.144 - 85 F CA 57.203 - 85 F CB 41.595 - 85 F N 121.570 - 86 Q HA 4.360 - 86 Q HN 8.280 - 86 Q C 174.244 - 86 Q CA 54.403 - 86 Q CB 27.095 - 86 Q N 119.670 - 87 P HA 2.940 - 87 P C 173.844 - 87 P CA 64.703 - 87 P CB 32.095 - 91 I HA 4.280 - 91 I HN 9.090 - 91 I C 174.244 - 91 I CA 61.703 - 91 I CB 38.595 - 91 I N 136.070 - 92 G HA2 3.300 - 92 G HN 7.680 - 92 G HA3 3.820 - 92 G C 175.144 - 92 G CA 46.803 - 92 G N 107.770 - 93 G HA2 4.780 - 93 G HN 7.650 - 93 G HA3 4.290 - 93 G C 172.044 - 93 G CA 46.803 - 93 G N 120.170 - 94 D HA 4.750 - 94 D HN 8.360 - 94 D C 173.944 - 94 D CA 56.003 - 94 D CB 40.295 - 94 D N 124.170 - 95 A HA 4.960 - 95 A HN 8.420 - 95 A C 174.744 - 95 A CA 50.903 - 95 A CB 21.595 - 95 A N 120.170 - 96 H HA 5.580 - 96 H HN 9.030 - 96 H C 173.244 - 96 H CA 50.903 - 96 H CB 33.995 - 96 H N 122.270 - 97 F HA 4.280 - 97 F HN 8.900 - 97 F C 174.244 - 97 F CA 56.503 - 97 F CB 41.595 - 97 F N 123.370 - 98 D HA 4.370 - 98 D HN 8.080 - 98 D C 179.444 - 98 D CA 54.103 - 98 D CB 40.395 - 98 D N 123.770 - 99 E HA 4.550 - 99 E HN 9.930 - 99 E C 176.944 - 99 E CA 56.303 - 99 E CB 31.395 - 99 E N 132.570 - 100 D HA 4.730 - 100 D HN 8.900 - 100 D C 176.844 - 100 D CA 56.503 - 100 D CB 39.395 - 100 D N 119.770 - 101 E HA 4.710 - 101 E HN 7.450 - 101 E C 175.944 - 101 E CA 53.203 - 101 E CB 27.695 - 101 E N 116.970 - 102 R HA 4.430 - 102 R HN 7.970 - 102 R C 173.444 - 102 R CA 54.603 - 102 R CB 29.395 - 102 R N 127.470 - 103 W HA 5.500 - 103 W HN 9.270 - 103 W C 177.444 - 103 W CA 55.703 - 103 W CB 31.295 - 103 W N 131.470 - 104 T HA 4.850 - 104 T HN 9.320 - 104 T C 175.144 - 104 T CA 59.903 - 104 T CB 71.795 - 104 T N 113.570 - 105 N HA 5.060 - 105 N HN 8.420 - 105 N C 174.844 - 105 N CA 51.203 - 105 N CB 39.195 - 105 N N 118.870 - 106 N HA 4.940 - 106 N HN 7.880 - 106 N C 173.644 - 106 N CA 52.403 - 106 N CB 38.495 - 106 N N 120.370 - 107 F HA 4.460 - 107 F HN 7.570 - 107 F C 177.544 - 107 F CA 58.503 - 107 F CB 38.995 - 107 F N 113.770 - 108 R HA 4.060 - 108 R HN 8.030 - 108 R C 175.344 - 108 R CA 56.103 - 108 R CB 30.195 - 108 R N 124.870 - 109 E HA 3.790 - 109 E HN 8.560 - 109 E C 178.244 - 109 E CA 52.603 - 109 E CB 27.895 - 109 E N 122.670 - 110 Y HA 3.800 - 110 Y HN 8.280 - 110 Y C 173.544 - 110 Y CB 41.695 - 110 Y N 125.770 - 111 N HA 4.890 - 111 N HN 8.450 - 111 N C 176.044 - 111 N CA 55.003 - 111 N CB 39.695 - 111 N N 125.170 - 112 L HA 4.480 - 112 L HN 9.020 - 112 L C 177.244 - 112 L CA 58.303 - 112 L CB 41.695 - 112 L N 131.370 - 113 H HA 4.090 - 113 H HN 9.050 - 113 H C 176.044 - 113 H CA 60.203 - 113 H CB 28.395 - 113 H N 121.370 - 114 R HA 3.960 - 114 R HN 8.910 - 114 R C 178.844 - 114 R CA 58.303 - 114 R CB 29.595 - 114 R N 118.870 - 115 V HA 4.050 - 115 V HN 8.180 - 115 V C 178.444 - 115 V CA 67.103 - 115 V CB 32.595 - 115 V N 120.470 - 116 A HA 4.010 - 116 A HN 10.000 - 116 A C 178.344 - 116 A CA 55.903 - 116 A CB 17.995 - 116 A N 124.870 - 117 A HA 3.840 - 117 A HN 8.570 - 117 A C 178.244 - 117 A CA 56.703 - 117 A CB 18.995 - 117 A N 119.170 - 118 H HA 4.400 - 118 H HN 7.010 - 118 H C 176.244 - 118 H CA 59.003 - 118 H CB 28.695 - 118 H N 114.770 - 119 E HA 4.080 - 119 E HN 8.940 - 119 E C 178.144 - 119 E CA 58.103 - 119 E CB 27.295 - 119 E N 117.170 - 120 L HA 4.060 - 120 L HN 8.670 - 120 L C 178.044 - 120 L CA 56.303 - 120 L CB 40.595 - 120 L N 117.570 - 121 G HA2 3.890 - 121 G HN 7.220 - 121 G HA3 2.440 - 121 G C 177.844 - 121 G CA 47.903 - 121 G N 106.770 - 122 H HA 5.010 - 122 H HN 7.020 - 122 H C 179.644 - 122 H CA 57.803 - 122 H CB 27.695 - 122 H N 121.370 - 123 S HA 4.330 - 123 S HN 8.060 - 123 S C 174.944 - 123 S CA 62.903 - 123 S N 119.070 - 124 L HA 4.590 - 124 L HN 7.170 - 124 L C 177.944 - 124 L CA 54.803 - 124 L CB 42.795 - 124 L N 115.370 - 125 G HA2 4.770 - 125 G HN 8.230 - 125 G HA3 3.610 - 125 G C 174.144 - 125 G CA 44.603 - 125 G N 109.470 - 126 L HA 4.560 - 126 L HN 8.360 - 126 L C 177.744 - 126 L CA 54.803 - 126 L CB 42.595 - 126 L N 121.170 - 127 S HA 4.700 - 127 S HN 8.580 - 127 S C 173.744 - 127 S CA 56.603 - 127 S CB 64.995 - 127 S N 119.470 - 128 H HA 5.180 - 128 H HN 8.480 - 128 H C 174.744 - 128 H CA 56.703 - 128 H CB 29.695 - 128 H N 118.070 - 129 S HA 4.860 - 129 S HN 7.120 - 129 S C 175.844 - 129 S CA 55.203 - 129 S CB 65.195 - 129 S N 116.370 - 131 D HA 4.640 - 131 D HN 8.850 - 131 D C 176.244 - 131 D CA 53.803 - 131 D CB 41.595 - 131 D N 126.870 - 132 I HA 2.620 - 132 I HN 7.950 - 132 I C 176.644 - 132 I CA 62.803 - 132 I CB 38.695 - 132 I N 126.470 - 134 A HA 4.580 - 134 A HN 8.070 - 134 A C 179.544 - 134 A CA 51.603 - 134 A CB 19.295 - 134 A N 125.170 - 135 L HA 4.340 - 135 L HN 12.260 - 135 L C 181.244 - 135 L CA 57.803 - 135 L CB 41.795 - 135 L N 134.270 - 136 M HA 4.850 - 136 M HN 8.550 - 136 M C 177.844 - 136 M CA 53.503 - 136 M CB 27.395 - 136 M N 113.670 - 137 Y HA 4.950 - 137 Y HN 8.120 - 137 Y C 176.844 - 137 Y CA 58.003 - 137 Y CB 39.195 - 137 Y N 130.170 - 138 P HA 3.680 - 138 P C 175.544 - 138 P CA 64.403 - 138 P CB 29.595 - 139 S HA 4.540 - 139 S HN 7.070 - 139 S C 174.044 - 139 S CA 58.003 - 139 S CB 64.895 - 139 S N 114.570 - 140 Y HA 4.380 - 140 Y HN 9.190 - 140 Y C 174.744 - 140 Y CA 60.403 - 140 Y CB 38.895 - 140 Y N 127.770 - 141 T HA 4.200 - 141 T HN 6.680 - 141 T C 173.944 - 141 T CA 60.303 - 141 T CB 72.195 - 141 T N 121.470 - 142 F HA 4.470 - 142 F C 179.044 - 142 F CA 58.303 - 142 F CB 38.895 - 143 S HA 4.560 - 143 S C 174.144 - 143 S CA 57.003 - 143 S CB 64.295 - 144 G HA2 4.360 - 144 G HA3 2.930 - 144 G C 172.144 - 144 G CA 45.803 - 146 V HA 4.190 - 146 V HN 8.600 - 146 V C 173.844 - 146 V CA 62.403 - 146 V CB 32.595 - 146 V N 124.870 - 147 Q HA 4.580 - 147 Q HN 8.390 - 147 Q C 174.644 - 147 Q CA 53.303 - 147 Q CB 32.695 - 147 Q N 125.670 - 148 L HA 4.150 - 148 L HN 8.560 - 148 L C 177.544 - 148 L CA 55.003 - 148 L CB 41.995 - 148 L N 120.970 - 149 A HA 4.740 - 149 A HN 9.940 - 149 A C 178.544 - 149 A CA 50.003 - 149 A CB 21.295 - 149 A N 127.970 - 150 Q HA 3.820 - 150 Q HN 9.100 - 150 Q C 177.844 - 150 Q CA 59.303 - 150 Q CB 27.795 - 150 Q N 124.470 - 151 D HA 4.440 - 151 D HN 8.780 - 151 D C 179.044 - 151 D CA 58.503 - 151 D CB 44.395 - 151 D N 116.470 - 152 D HA 4.830 - 152 D HN 7.090 - 152 D C 177.644 - 152 D CA 57.303 - 152 D CB 44.595 - 152 D N 116.270 - 153 I HA 3.640 - 153 I HN 7.930 - 153 I C 177.844 - 153 I CA 65.803 - 153 I CB 38.795 - 153 I N 121.270 - 154 D HA 4.460 - 154 D HN 9.240 - 154 D C 180.344 - 154 D CA 57.303 - 154 D CB 40.095 - 154 D N 120.670 - 155 G HA2 4.080 - 155 G HN 8.100 - 155 G HA3 3.970 - 155 G C 176.344 - 155 G CA 47.403 - 155 G N 108.470 - 156 I HA 4.660 - 156 I HN 8.640 - 156 I C 178.444 - 156 I CA 61.103 - 156 I CB 39.195 - 156 I N 123.470 - 157 Q HA 4.450 - 157 Q HN 8.850 - 157 Q C 179.844 - 157 Q CA 58.303 - 157 Q CB 27.595 - 157 Q N 125.170 - 158 A HA 4.200 - 158 A HN 7.970 - 158 A C 178.444 - 158 A CA 54.603 - 158 A CB 18.195 - 158 A N 123.970 - 159 I HA 3.840 - 159 I HN 7.010 - 159 I C 177.544 - 159 I CA 63.903 - 159 I CB 40.095 - 159 I N 115.670 - 160 Y HA 4.620 - 160 Y HN 7.780 - 160 Y C 175.844 - 160 Y CA 60.003 - 160 Y CB 41.195 - 160 Y N 114.570 - 161 G HA2 4.470 - 161 G HN 8.350 - 161 G HA3 3.960 - 161 G C 172.044 - 161 G CA 44.003 - 161 G N 110.370 - 162 R HA 4.760 - 162 R HN 7.940 - 162 R C 176.944 - 162 R CA 55.203 - 162 R CB 32.395 - 162 R N 115.270 - 164 Q HA 4.410 - 164 Q HN 8.640 - 164 Q C 175.344 - 164 Q CA 55.603 - 164 Q CB 29.695 - 164 Q N 123.470 - 165 N HA 5.020 - 165 N HN 8.440 - 165 N C 173.244 - 165 N CA 51.403 - 165 N CB 39.095 - 165 N N 122.270 - 166 P HA 4.520 - 166 P C 176.744 - 166 P CA 63.203 - 166 P CB 32.495 - 167 V HA 4.110 - 167 V HN 8.190 - 167 V C 175.844 - 167 V CA 62.303 - 167 V CB 32.895 - 167 V N 121.970 - 168 Q HA 4.710 - 168 Q HN 8.360 - 168 Q C 176.044 - 168 Q CA 53.203 - 168 Q CB 29.495 - 168 Q N 127.170 - 169 P HA 4.410 - 169 P C 181.344 - 169 P CA 64.703 - 169 P CB 34.395 - -S2 -1 0.182820272042 V -2 0.210650201938 L -3 0.262562680993 T -4 0.328288205404 E -5 0.405059001369 G -6 0.519735505916 N -8 0.74237068339 R -9 0.682141907485 W -12 0.735039436227 T -13 0.800935349955 H -14 0.860365481436 L -15 0.906280598692 T -16 0.917765768085 Y -17 0.900580860846 R -18 0.884626834993 I -19 0.87416668368 E -20 0.87790705409 N -21 0.868597886837 Y -22 0.868609567787 T -23 0.866552955617 P -24 0.875962619647 D -25 0.879945040832 L -26 0.878944069052 P -27 0.890001243181 R -28 0.897066497908 A -29 0.91486479633 D -30 0.914639192654 V -31 0.913195287439 D -32 0.890331653067 H -33 0.880196459133 A -34 0.870069778211 I -35 0.876335667882 E -36 0.881310294478 K -37 0.886937739015 A -38 0.893266294454 F -39 0.881045256436 Q -40 0.871337957027 L -41 0.854844328316 W -42 0.860397560618 S -43 0.868331108473 N -44 0.883023324526 V -45 0.864331312273 T -46 0.841136241353 P -47 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-ci2.tab -crabp_II.tab -crd_galectin_3.tab -cspA.tab -cutinase.tab -cvn.tab -cyclophilin.tab -dehydrase.tab -dna_polym_B.tab -endonucleaseV.tab -epsin_NTH.tab -epsps_complexed.tab -fkbp.tab -frataxin.tab -fyve.tab -gabarap.tab -gag.tab -gyraseB.tab -hav.tab -hca_I.tab -HIVprotease.tab -Hmet.tab -hpr.tab -hpt.tab -hsp90.tab -IIB_chitobiose.tab -IIIglc.tab -interleukin_1beta.tab -interleukin_4.tab -interleukin5.tab -L25.tab -lactamase.tab -lectin_TC14.tab -mad2.tab -malate.tab -maxacal.tab -mbp.tab -mia.tab -mmp1.tab -mmp.tab -MotA_NTD.tab -name.record -ns1.tab -omtky3.tab -ospA.tab -pin1.tab -plastocyanin.tab -profilin.tab -ptp1b.tab -recoverin.tab -RNAse_A.tab -RNAse_SA.tab -rOnc.tab -rubredoxin.tab -s100b.tab -sap_sh2d1a.tab -snase.tab -sNTnC.tab -suc1.tab -syntaxin_1A.tab -sytI_C2A.tab -thioredoxin_red.tab -ubiquitin.tab -vegf.tab -Vesl_1S.tab -xylanase.tab -YopH.tab - -pH -5.00 diff --git a/train_model/shifts/ns1.tab b/train_model/shifts/ns1.tab deleted file mode 100644 index 58d2224..0000000 --- a/train_model/shifts/ns1.tab +++ /dev/null @@ -1,477 +0,0 @@ - -DATA SEQUENCE MDSNTVSSFQ VDCFLWHVRK QVVDQELGDA PFLDRLRRDQ KSLRGRGSTL -DATA SEQUENCE GLNIEAATHV GKQIVEKILK EES - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %-4s %8.2f - - 3 S HA 4.28 - 3 S H 8.93 - 3 S C 176.57 - 3 S CA 60.10 - 3 S CB 63.30 - 3 S N 119.10 - 4 N HA 4.77 - 4 N H 8.90 - 4 N C 178.07 - 4 N CA 53.90 - 4 N CB 35.80 - 4 N N 120.30 - 5 T HA 4.38 - 5 T H 8.12 - 5 T C 177.47 - 5 T CA 65.60 - 5 T CB 69.20 - 5 T N 123.20 - 6 V HA 3.54 - 6 V H 7.66 - 6 V C 177.67 - 6 V CA 67.30 - 6 V CB 31.30 - 6 V N 124.30 - 7 S HA 4.70 - 7 S H 8.49 - 7 S C 177.57 - 7 S CA 61.10 - 7 S CB 62.20 - 7 S N 115.00 - 8 S HA 3.56 - 8 S H 8.04 - 8 S C 175.47 - 8 S CA 63.20 - 8 S CB 63.10 - 8 S N 117.50 - 9 F HA 4.45 - 9 F H 7.42 - 9 F C 177.57 - 9 F CA 61.10 - 9 F CB 39.30 - 9 F N 121.60 - 10 Q HA 3.54 - 10 Q H 8.66 - 10 Q C 178.67 - 10 Q CA 59.20 - 10 Q CB 28.40 - 10 Q N 120.10 - 11 V HA 3.44 - 11 V H 8.67 - 11 V C 177.67 - 11 V CA 68.00 - 11 V CB 31.20 - 11 V N 119.40 - 12 D HA 4.57 - 12 D H 8.59 - 12 D C 179.97 - 12 D CA 58.00 - 12 D CB 40.60 - 12 D N 120.30 - 13 C HA 4.09 - 13 C H 8.68 - 13 C C 178.07 - 13 C CA 64.70 - 13 C CB 26.40 - 13 C N 119.90 - 14 F HA 4.64 - 14 F H 8.40 - 14 F C 177.27 - 14 F CA 62.00 - 14 F CB 38.70 - 14 F N 121.40 - 15 L HA 3.76 - 15 L H 9.37 - 15 L C 178.67 - 15 L CA 57.70 - 15 L CB 39.20 - 15 L N 118.20 - 16 W HA 3.68 - 16 W H 8.36 - 16 W C 177.07 - 16 W CA 63.50 - 16 W CB 28.70 - 16 W N 121.00 - 17 H HA 4.16 - 17 H H 7.80 - 17 H C 177.17 - 17 H CA 59.60 - 17 H CB 27.70 - 17 H N 117.70 - 18 V HA 3.10 - 18 V H 7.93 - 18 V C 177.57 - 18 V CA 66.80 - 18 V CB 31.10 - 18 V N 119.00 - 19 R HA 3.67 - 19 R H 7.83 - 19 R C 177.67 - 19 R CA 59.90 - 19 R CB 30.40 - 19 R N 118.80 - 20 K HA 3.43 - 20 K H 8.24 - 20 K C 178.07 - 20 K CA 58.50 - 20 K CB 30.60 - 20 K N 122.20 - 21 Q HA 4.00 - 21 Q H 7.55 - 21 Q C 178.37 - 21 Q CA 58.20 - 21 Q CB 28.90 - 21 Q N 118.40 - 22 V HA 3.21 - 22 V H 7.80 - 22 V C 178.07 - 22 V CA 66.80 - 22 V CB 31.10 - 22 V N 120.40 - 23 V HA 3.76 - 23 V H 7.82 - 23 V C 180.17 - 23 V CA 65.60 - 23 V CB 31.10 - 23 V N 120.20 - 24 D HA 4.43 - 24 D H 8.78 - 24 D C 177.87 - 24 D CA 56.80 - 24 D CB 39.60 - 24 D N 124.80 - 25 Q HA 4.32 - 25 Q H 7.61 - 25 Q C 175.27 - 25 Q CA 55.30 - 25 Q CB 27.70 - 25 Q N 117.60 - 26 E HA 4.12 - 26 E H 8.13 - 26 E C 176.67 - 26 E CA 57.00 - 26 E CB 25.50 - 26 E N 112.70 - 27 L HA 4.37 - 27 L H 7.42 - 27 L C 176.87 - 27 L CA 53.70 - 27 L CB 44.40 - 27 L N 116.00 - 28 G HA2 2.87 - 28 G H 7.97 - 28 G HA3 4.16 - 28 G C 174.87 - 28 G CA 43.20 - 28 G N 105.00 - 29 D HA 4.70 - 29 D H 7.90 - 29 D C 176.27 - 29 D CA 51.30 - 29 D CB 41.20 - 29 D N 124.40 - 30 A HA 4.38 - 30 A H 8.59 - 30 A CA 56.80 - 30 A CB 15.50 - 30 A N 120.30 - 31 P HA 4.43 - 31 P C 178.07 - 31 P CA 65.80 - 31 P CB 30.60 - 32 F HA 3.93 - 32 F H 8.08 - 32 F C 179.17 - 32 F CA 61.80 - 32 F CB 39.70 - 32 F N 120.50 - 33 L HA 4.07 - 33 L H 8.42 - 33 L C 178.27 - 33 L CA 58.00 - 33 L CB 41.50 - 33 L N 123.20 - 34 D HA 4.42 - 34 D H 8.46 - 34 D C 178.87 - 34 D CA 57.70 - 34 D CB 41.20 - 34 D N 121.00 - 35 R HA 3.87 - 35 R H 8.44 - 35 R C 178.47 - 35 R CA 59.80 - 35 R CB 30.60 - 35 R N 118.40 - 36 L HA 3.87 - 36 L H 7.71 - 36 L C 180.07 - 36 L CA 58.70 - 36 L CB 42.40 - 36 L N 121.50 - 37 R HA 4.27 - 37 R H 8.52 - 37 R C 179.37 - 37 R CA 59.40 - 37 R CB 30.10 - 37 R N 121.20 - 38 R HA 4.07 - 38 R H 8.52 - 38 R C 179.47 - 38 R CA 59.40 - 38 R CB 30.10 - 38 R N 121.50 - 39 D HA 4.63 - 39 D H 8.77 - 39 D C 177.67 - 39 D CA 56.10 - 39 D CB 40.00 - 39 D N 120.20 - 40 Q HA 3.15 - 40 Q H 8.27 - 40 Q C 177.87 - 40 Q CA 59.20 - 40 Q CB 28.30 - 40 Q N 122.20 - 41 K HA 4.01 - 41 K H 7.11 - 41 K C 179.37 - 41 K CA 59.20 - 41 K CB 32.20 - 41 K N 117.40 - 42 S HA 4.35 - 42 S H 7.87 - 42 S C 178.07 - 42 S CA 60.60 - 42 S CB 62.70 - 42 S N 115.80 - 43 L HA 4.17 - 43 L H 8.88 - 43 L C 178.97 - 43 L CA 58.20 - 43 L CB 41.60 - 43 L N 123.60 - 44 R HA 4.09 - 44 R H 7.83 - 44 R C 179.57 - 44 R CA 59.40 - 44 R CB 29.70 - 44 R N 119.10 - 45 G HA2 3.98 - 45 G H 7.84 - 45 G HA3 3.98 - 45 G C 177.07 - 45 G CA 46.80 - 45 G N 107.20 - 46 R HA 3.99 - 46 R H 8.47 - 46 R C 178.37 - 46 R CA 58.90 - 46 R CB 31.90 - 46 R N 123.70 - 47 G HA2 3.06 - 47 G H 8.94 - 47 G HA3 3.72 - 47 G C 176.57 - 47 G CA 47.80 - 47 G N 107.30 - 48 S HA 4.27 - 48 S H 7.84 - 48 S C 177.67 - 48 S CA 61.00 - 48 S CB 62.70 - 48 S N 116.20 - 49 T HA 3.94 - 49 T H 7.95 - 49 T C 176.67 - 49 T CA 65.80 - 49 T CB 68.80 - 49 T N 118.50 - 50 L HA 4.12 - 50 L H 7.90 - 50 L C 177.27 - 50 L CA 55.10 - 50 L CB 42.90 - 50 L N 118.60 - 51 G HA2 3.90 - 51 G H 7.79 - 51 G HA3 3.90 - 51 G C 175.57 - 51 G CA 45.80 - 51 G N 109.10 - 52 L HA 4.69 - 52 L H 7.77 - 52 L C 175.87 - 52 L CA 52.70 - 52 L CB 40.70 - 52 L N 118.70 - 53 N HA 4.75 - 53 N H 8.40 - 53 N C 176.87 - 53 N CA 52.70 - 53 N CB 40.70 - 53 N N 121.50 - 54 I HA 3.84 - 54 I H 9.10 - 54 I C 178.57 - 54 I CA 65.10 - 54 I CB 38.40 - 54 I N 128.00 - 55 E HA 3.99 - 55 E H 8.76 - 55 E C 178.87 - 55 E CA 60.60 - 55 E CB 28.30 - 55 E N 126.00 - 56 A HA 4.21 - 56 A H 8.42 - 56 A C 180.17 - 56 A CA 54.70 - 56 A CB 18.10 - 56 A N 122.80 - 57 A HA 4.33 - 57 A H 8.36 - 57 A C 179.17 - 57 A CA 54.90 - 57 A CB 19.70 - 57 A N 121.20 - 58 T HA 3.69 - 58 T H 8.46 - 58 T C 176.07 - 58 T CA 67.40 - 58 T CB 68.70 - 58 T N 115.50 - 59 H HA 4.35 - 59 H H 7.35 - 59 H C 177.37 - 59 H CA 58.40 - 59 H CB 28.30 - 59 H N 118.40 - 60 V HA 3.73 - 60 V H 7.47 - 60 V C 178.47 - 60 V CA 65.80 - 60 V CB 31.90 - 60 V N 119.70 - 61 G HA2 3.35 - 61 G H 8.73 - 61 G HA3 3.94 - 61 G C 175.27 - 61 G CA 46.60 - 61 G N 108.00 - 62 K HA 1.76 - 62 K H 7.77 - 62 K C 177.47 - 62 K CA 59.20 - 62 K CB 32.50 - 62 K N 121.80 - 63 Q HA 3.92 - 63 Q H 6.84 - 63 Q C 179.07 - 63 Q CA 58.20 - 63 Q CB 28.10 - 63 Q N 116.60 - 64 I HA 3.51 - 64 I H 8.00 - 64 I C 178.37 - 64 I CA 64.90 - 64 I CB 38.90 - 64 I N 120.10 - 65 V HA 3.44 - 65 V H 8.35 - 65 V C 177.57 - 65 V CA 66.80 - 65 V CB 31.10 - 65 V N 118.50 - 66 E HA 3.87 - 66 E H 8.91 - 66 E C 178.67 - 66 E CA 60.10 - 66 E CB 28.60 - 66 E N 119.00 - 71 E HA 4.26 - 71 E H 7.75 - 71 E C 177.07 - 71 E CA 56.60 - 71 E CB 29.20 - 71 E N 118.00 - 72 E HA 4.49 - 72 E H 7.74 - 72 E C 176.27 - 72 E CA 55.90 - 72 E CB 30.10 - 72 E N 119.30 - 73 S HA 4.32 - 73 S H 7.90 - 73 S CA 59.90 - 73 S CB 64.70 - 73 S N 122.60 - -S2 -3 0.815051132686 S -4 0.836142059545 N -5 0.875429383571 T -6 0.897958156709 V -7 0.901878912549 S -8 0.902188936325 S -9 0.901864329867 F -10 0.913118752134 Q -11 0.922737073603 V -12 0.927229074089 D -13 0.921202721595 C -14 0.912562684776 F -15 0.9130338891 L -16 0.918784759721 W -17 0.923723909352 H -18 0.919825431661 V -19 0.910780535005 R -20 0.90499906763 K -21 0.905122633002 Q -22 0.910088890205 V -23 0.900799160864 V -24 0.876519073333 D -25 0.839237568269 Q -26 0.833690006923 E -27 0.839762125115 L -28 0.868377523084 G -29 0.869241078423 D -30 0.880769143374 A -31 0.872871481692 P -32 0.88492708414 F -33 0.881688336059 L -34 0.896211367068 D -35 0.891144449778 R -36 0.890020604107 L -37 0.876577883737 R -38 0.880280845183 R -39 0.886975584214 D -40 0.89946968815 Q -41 0.892098743433 K -42 0.879106178207 S -43 0.860504809451 L -44 0.85282218887 R -45 0.851927590569 G -46 0.862658047905 R -47 0.877715551668 G -48 0.876803508996 S -49 0.850319483709 T -50 0.809841963439 L -51 0.780676359178 G -52 0.796855352363 L -53 0.832163693954 N -54 0.878499160941 I -55 0.879744970255 E -56 0.87556202772 A -57 0.87441413855 A -58 0.891420868824 T -59 0.894229430074 H -60 0.895845597218 V -61 0.894366525936 G -62 0.912199337867 K -63 0.916902021657 Q -64 0.919858901541 I -65 0.917135253272 V -66 0.921458306583 E -71 0.668879296804 E -72 0.648489692122 E -73 0.650155519113 S - -pH -5.00 diff --git a/train_model/shifts/omtky3.tab b/train_model/shifts/omtky3.tab deleted file mode 100644 index df64019..0000000 --- a/train_model/shifts/omtky3.tab +++ /dev/null @@ -1,215 +0,0 @@ - -DATA SEQUENCE LAAVSVDcSE YPKPAcTLEY RPLcGSDNKT YGNKcNFcNA VVESNGTLTL -DATA SEQUENCE SHFGKc - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %-4s %8.2f - - 13 K CA 53.56 - 13 K HN 9.35 - 13 K N 121.94 - 14 P C 175.73 - 14 P CA 64.07 - 15 A C 175.99 - 15 A HN 7.49 - 15 A CA 51.24 - 15 A N 119.52 - 16 C C 175.75 - 16 C HN 8.61 - 16 C N 119.22 - 19 E C 175.47 - 19 E HN 8.30 - 19 E CA 57.42 - 19 E N 123.31 - 20 Y C 174.94 - 20 Y HN 8.94 - 20 Y CA 57.31 - 20 Y N 128.28 - 21 R C 172.03 - 21 R HN 8.91 - 21 R CA 53.59 - 21 R N 130.89 - 22 P C 176.64 - 22 P CA 63.09 - 23 L C 173.91 - 23 L HN 8.50 - 23 L CA 55.12 - 23 L N 120.59 - 24 C C 175.70 - 24 C HN 8.30 - 24 C CA 54.55 - 24 C N 121.68 - 25 G C 174.97 - 25 G HN 9.40 - 25 G CA 45.43 - 25 G N 116.66 - 26 S C 173.92 - 26 S HN 9.39 - 26 S CA 60.93 - 26 S N 119.02 - 27 D C 176.31 - 27 D HN 8.49 - 27 D CA 53.22 - 27 D N 122.43 - 28 N C 173.98 - 28 N HN 8.68 - 28 N CA 55.07 - 28 N N 116.83 - 29 K C 174.78 - 29 K HN 7.89 - 29 K CA 55.07 - 29 K N 120.17 - 30 T C 174.91 - 30 T HN 8.24 - 30 T CA 62.73 - 30 T N 121.73 - 31 Y C 177.05 - 31 Y HN 9.79 - 31 Y CA 58.13 - 31 Y N 131.00 - 32 G C 172.00 - 32 G HN 9.18 - 32 G CA 48.07 - 32 G N 110.59 - 33 N C 176.08 - 33 N HN 7.48 - 33 N CA 52.03 - 33 N N 107.87 - 34 K C 175.99 - 34 K HN 8.94 - 34 K CA 60.08 - 34 K N 120.46 - 35 C C 175.78 - 35 C HN 8.30 - 35 C CA 58.68 - 35 C N 122.35 - 36 N C 178.51 - 36 N HN 8.36 - 36 N CA 56.80 - 36 N N 119.49 - 37 F C 175.71 - 37 F HN 8.39 - 37 F CA 61.25 - 37 F N 120.59 - 38 C C 177.66 - 38 C HN 9.21 - 38 C CA 55.64 - 38 C N 118.20 - 39 N C 177.91 - 39 N HN 8.20 - 39 N CA 55.86 - 39 N N 120.62 - 40 A C 181.06 - 40 A HN 7.31 - 40 A CA 54.86 - 40 A N 124.96 - 41 V C 181.32 - 41 V HN 8.58 - 41 V CA 66.79 - 41 V N 124.76 - 42 V C 179.44 - 42 V HN 8.05 - 42 V CA 66.21 - 42 V N 121.12 - 43 E C 177.12 - 43 E HN 7.77 - 43 E CA 58.49 - 43 E N 122.11 - 44 S C 175.62 - 44 S HN 7.88 - 44 S CA 59.14 - 44 S N 114.34 - 45 N C 175.61 - 45 N HN 8.49 - 45 N CA 54.39 - 45 N N 121.74 - 46 G C 175.04 - 46 G HN 8.12 - 46 G CA 45.84 - 46 G N 104.39 - 47 T C 174.71 - 47 T HN 7.64 - 47 T CA 63.25 - 47 T N 111.99 - 48 L C 174.61 - 48 L HN 7.69 - 48 L CA 55.48 - 48 L N 126.00 - 49 T C 173.29 - 49 T HN 8.54 - 49 T CA 59.40 - 49 T N 117.04 - 50 L C 176.63 - 50 L HN 8.78 - 50 L CA 54.78 - 50 L N 123.32 - 51 S C 174.96 - 51 S HN 8.94 - 51 S CA 60.44 - 51 S N 123.63 - 52 H C 173.21 - 52 H HN 7.27 - 52 H CA 55.26 - 52 H N 110.12 - 53 F C 177.09 - 53 F HN 8.92 - 53 F CA 59.99 - 53 F N 120.44 - 54 G C 170.71 - 54 G HN 8.22 - 54 G CA 43.99 - 54 G N 114.50 - 55 K C 177.99 - 55 K HN 7.92 - 55 K CA 56.03 - 55 K N 114.36 - 56 C C 180.71 - 56 C HN 8.27 - 56 C N 126.07 - -S2 -13 0.842754946595 K -14 0.839979675298 P -15 0.835073480809 A -16 0.797193864999 C -19 0.749502160288 E -20 0.771891227858 Y -21 0.801569060242 R -22 0.815620453333 P -23 0.838475502577 L -24 0.850443184688 C -25 0.833688322638 G -26 0.819736909568 S -27 0.802245469183 D -28 0.81024513084 N -29 0.811898636337 K -30 0.822794974936 T -31 0.836335601939 Y -32 0.85602008199 G -33 0.852039983757 N -34 0.860285917548 K -35 0.857588828256 C -36 0.887544100836 N -37 0.893991633221 F -38 0.913703759899 C -39 0.921394342788 N -40 0.934921147873 A -41 0.938304300764 V -42 0.918069928944 V -43 0.856497426359 E -44 0.75266907055 S -45 0.676813900117 N -46 0.673374203433 G -47 0.733475827712 T -48 0.809787554696 L -49 0.837352143422 T -50 0.828600802188 L -51 0.827082934284 S -52 0.818990537651 H -53 0.824357915641 F -54 0.807577920633 G -55 0.787949764693 K -56 0.769703495668 C - -pH -5.00 diff --git a/train_model/shifts/ospA.tab b/train_model/shifts/ospA.tab deleted file mode 100644 index 34ffe55..0000000 --- a/train_model/shifts/ospA.tab +++ /dev/null @@ -1,1678 +0,0 @@ -REMARK SHIFT outlier: 23 K CA, SPARTA prediction error 4.3645 ppm -REMARK SHIFT outlier: 183 V H, SPARTA prediction error -2.47344 ppm - -DATA SEQUENCE AKQNVSSLDE KNSVSVDLPG EMKVLVSKEK NKDGKYDLIA TVDKLELKGT -DATA SEQUENCE SDKNNGSGVL EGVKADKSKV KLTISDDLGQ TTLEVFKEDG KTLVSKKVTS -DATA SEQUENCE KDKSSTEEKF NEKGEVSEKI ITRADGTRLE YTGIKSDGSG KAKEVLKGYV -DATA SEQUENCE LEGTLTAEKT TLVVKEGTVT LSKNISKSGE VSVELNDTDS SAATKKTAAW -DATA SEQUENCE NSGTSTLTIT VNSKKTKDLV FTKENTITVQ QYDSNGTKLE GSAVEITKLD -DATA SEQUENCE EIKNALK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 K CA 56.600 - 2 K HA 4.330 - 2 K CB 33.200 - 2 K C 176.130 - 3 Q N 122.089 - 3 Q HN 8.400 - 3 Q CA 55.800 - 3 Q HA 4.350 - 3 Q CB 29.800 - 3 Q C 175.460 - 4 N N 120.789 - 4 N HN 8.470 - 4 N CA 53.400 - 4 N HA 4.720 - 4 N CB 39.000 - 4 N C 174.950 - 5 V N 120.189 - 5 V HN 8.030 - 5 V CA 62.100 - 5 V HA 4.200 - 5 V CB 33.100 - 5 V C 175.940 - 6 S N 119.689 - 6 S HN 8.330 - 6 S CA 58.300 - 6 S HA 4.500 - 6 S CB 64.000 - 6 S C 174.450 - 9 D N 122.389 - 9 D HN 8.700 - 9 D CA 53.600 - 9 D HA 4.540 - 9 D CB 41.800 - 9 D C 176.810 - 10 E N 120.189 - 10 E HN 8.620 - 10 E CA 58.100 - 10 E HA 4.210 - 10 E CB 29.400 - 10 E C 177.140 - 11 K N 118.889 - 11 K HN 8.340 - 11 K CA 57.400 - 11 K HA 4.330 - 11 K CB 32.600 - 11 K C 177.630 - 12 N N 117.589 - 12 N HN 8.060 - 12 N CA 52.700 - 12 N HA 4.940 - 12 N CB 39.300 - 12 N C 175.040 - 13 S N 114.389 - 13 S HN 7.750 - 13 S CA 58.000 - 13 S HA 5.210 - 13 S CB 67.300 - 13 S C 172.170 - 14 V N 119.989 - 14 V HN 9.030 - 14 V CA 61.100 - 14 V HA 4.330 - 14 V CB 34.500 - 14 V C 174.520 - 15 S N 119.189 - 15 S HN 8.220 - 15 S CA 57.300 - 15 S HA 5.140 - 15 S CB 64.300 - 15 S C 174.450 - 16 V N 129.489 - 16 V HN 9.290 - 16 V CA 62.100 - 16 V HA 4.150 - 16 V CB 34.400 - 16 V C 174.970 - 17 D N 126.589 - 17 D HN 8.200 - 17 D CA 55.300 - 17 D HA 4.760 - 17 D CB 41.800 - 17 D C 175.370 - 18 L N 122.389 - 18 L HN 8.310 - 18 L CA 51.800 - 18 L CB 44.100 - 19 P CA 63.500 - 19 P HA 4.360 - 19 P CB 31.900 - 19 P C 176.130 - 20 G N 110.489 - 20 G HN 8.720 - 20 G CA 45.700 - 20 G HA2 3.700 - 20 G HA3 3.940 - 20 G C 174.370 - 21 E N 114.889 - 21 E HN 8.320 - 21 E CA 57.100 - 21 E HA 4.040 - 21 E CB 26.700 - 21 E C 175.330 - 22 M N 116.789 - 22 M HN 6.790 - 22 M CA 54.400 - 22 M HA 4.760 - 22 M CB 36.400 - 22 M C 174.220 - 23 K N 121.289 - 23 K HN 8.100 - 23 K HA 5.230 - 23 K CB 36.200 - 23 K C 174.870 - 24 V N 122.089 - 24 V HN 8.730 - 24 V CA 59.000 - 24 V HA 4.870 - 24 V CB 35.800 - 24 V C 171.980 - 25 L N 127.689 - 25 L HN 9.120 - 25 L CA 53.600 - 25 L HA 5.170 - 25 L CB 42.800 - 25 L C 175.840 - 26 V N 122.389 - 26 V HN 8.870 - 26 V CA 59.400 - 26 V HA 4.920 - 26 V CB 34.300 - 26 V C 176.400 - 27 S N 123.589 - 27 S HN 9.060 - 27 S CA 59.800 - 27 S CB 64.100 - 27 S C 173.910 - 28 K N 120.489 - 28 K HN 8.160 - 28 K CA 58.900 - 28 K HA 4.170 - 28 K CB 33.600 - 28 K C 177.350 - 29 E N 115.489 - 29 E HN 8.090 - 29 E CA 53.700 - 29 E HA 4.750 - 29 E CB 32.600 - 29 E C 176.610 - 30 K N 123.189 - 30 K HN 8.470 - 30 K CA 56.400 - 30 K HA 3.530 - 30 K CB 34.200 - 30 K C 176.670 - 31 N N 120.189 - 31 N HN 9.160 - 31 N CA 51.100 - 31 N HA 4.590 - 31 N CB 38.900 - 31 N C 178.030 - 34 G N 107.989 - 34 G HN 8.220 - 34 G CA 45.800 - 34 G HA2 3.540 - 34 G HA3 4.160 - 34 G C 173.250 - 35 K N 118.589 - 35 K HN 7.330 - 35 K CA 53.800 - 35 K HA 4.540 - 35 K CB 36.000 - 35 K C 173.840 - 36 Y N 118.889 - 36 Y HN 9.130 - 36 Y CA 59.300 - 36 Y HA 4.280 - 36 Y CB 38.600 - 36 Y C 175.730 - 37 D N 122.389 - 37 D HN 8.480 - 37 D CA 55.100 - 37 D HA 5.050 - 37 D CB 43.900 - 37 D C 174.570 - 38 L N 120.489 - 38 L HN 8.400 - 38 L CA 53.700 - 38 L HA 5.630 - 38 L CB 46.300 - 38 L C 177.290 - 39 I N 121.089 - 39 I HN 8.680 - 39 I CA 60.100 - 39 I HA 5.140 - 39 I CB 42.600 - 39 I C 173.700 - 40 A N 126.489 - 40 A HN 8.570 - 40 A CA 51.200 - 40 A HA 4.890 - 40 A CB 23.600 - 40 A C 175.530 - 41 T N 117.089 - 41 T HN 8.780 - 41 T CA 61.500 - 41 T HA 5.220 - 41 T CB 69.800 - 41 T C 174.440 - 42 V N 126.889 - 42 V HN 8.640 - 42 V CA 61.200 - 42 V HA 4.220 - 42 V CB 34.500 - 42 V C 175.280 - 43 D N 128.989 - 43 D HN 9.150 - 43 D CA 56.000 - 43 D HA 4.170 - 43 D CB 39.500 - 43 D C 175.060 - 44 K N 110.889 - 44 K HN 8.260 - 44 K CA 57.900 - 44 K HA 3.730 - 44 K CB 30.700 - 44 K C 174.960 - 45 L N 124.189 - 45 L HN 8.090 - 45 L CA 54.100 - 45 L HA 4.530 - 45 L CB 44.200 - 45 L C 174.870 - 46 E N 125.789 - 46 E HN 8.350 - 46 E CA 56.200 - 46 E HA 4.660 - 46 E CB 30.900 - 46 E C 175.080 - 47 L N 127.689 - 47 L HN 9.340 - 47 L CA 53.600 - 47 L HA 4.650 - 47 L CB 44.400 - 47 L C 175.380 - 48 K N 118.389 - 48 K HN 8.400 - 48 K CA 55.100 - 48 K HA 5.570 - 48 K CB 37.300 - 48 K C 176.910 - 49 G N 111.489 - 49 G HN 8.920 - 49 G CA 45.600 - 49 G HA2 4.760 - 49 G HA3 4.760 - 49 G C 172.160 - 50 T N 111.189 - 50 T HN 8.490 - 50 T CA 59.800 - 50 T HA 5.770 - 50 T CB 73.100 - 50 T C 174.020 - 51 S N 112.789 - 51 S HN 8.940 - 51 S CA 56.600 - 51 S HA 4.980 - 51 S CB 65.400 - 51 S C 173.620 - 52 D N 124.489 - 52 D HN 8.860 - 52 D CA 55.700 - 52 D HA 4.890 - 52 D CB 41.100 - 52 D C 176.110 - 53 K N 119.489 - 53 K HN 8.660 - 53 K CA 55.100 - 53 K HA 4.650 - 53 K CB 35.400 - 53 K C 176.040 - 54 N N 116.489 - 54 N HN 7.770 - 54 N CA 50.900 - 54 N HA 4.120 - 54 N CB 36.400 - 54 N C 174.470 - 55 N N 115.189 - 55 N HN 7.570 - 55 N CA 52.900 - 55 N HA 4.480 - 55 N CB 38.100 - 55 N C 173.840 - 56 G N 109.589 - 56 G HN 9.060 - 56 G CA 44.500 - 56 G HA2 2.980 - 56 G HA3 4.220 - 56 G C 170.070 - 57 S N 109.589 - 57 S HN 7.040 - 57 S CA 57.400 - 57 S HA 3.970 - 57 S CB 66.000 - 57 S C 174.170 - 58 G N 106.189 - 58 G HN 7.680 - 58 G CA 44.200 - 58 G HA2 3.940 - 58 G HA3 4.490 - 58 G C 170.820 - 59 V N 119.189 - 59 V HN 8.100 - 59 V CA 61.300 - 59 V HA 5.150 - 59 V CB 34.600 - 59 V C 175.230 - 60 L N 126.889 - 60 L HN 9.520 - 60 L CA 54.900 - 60 L HA 4.880 - 60 L CB 46.500 - 60 L C 175.220 - 61 E N 118.089 - 61 E HN 8.670 - 61 E CA 55.000 - 61 E HA 5.750 - 61 E CB 35.900 - 61 E C 176.460 - 62 G N 109.889 - 62 G HN 8.850 - 62 G CA 45.300 - 62 G HA2 3.890 - 62 G HA3 4.640 - 62 G C 171.050 - 63 V N 120.489 - 63 V HN 8.560 - 63 V CA 61.100 - 63 V HA 5.000 - 63 V CB 35.000 - 63 V C 175.470 - 64 K N 124.489 - 64 K HN 8.720 - 64 K CA 56.400 - 64 K HA 4.410 - 64 K CB 34.700 - 64 K C 178.770 - 65 A N 124.789 - 65 A HN 8.750 - 65 A CA 55.100 - 65 A HA 4.160 - 65 A CB 18.100 - 65 A C 178.030 - 66 D N 114.889 - 66 D HN 7.470 - 66 D CA 53.300 - 66 D HA 4.500 - 66 D CB 39.600 - 66 D C 176.440 - 67 K N 111.189 - 67 K HN 7.990 - 67 K CA 59.200 - 67 K HA 3.670 - 67 K CB 29.600 - 67 K C 175.660 - 69 K N 123.189 - 69 K HN 7.810 - 69 K CA 55.600 - 69 K HA 4.950 - 69 K CB 35.100 - 69 K C 174.700 - 70 V N 123.389 - 70 V HN 8.690 - 70 V CA 61.200 - 70 V HA 5.100 - 70 V CB 34.500 - 70 V C 174.480 - 71 K N 128.289 - 71 K HN 9.480 - 71 K CA 55.300 - 71 K HA 5.330 - 71 K CB 37.800 - 71 K C 174.060 - 72 L N 131.689 - 72 L HN 9.570 - 72 L CA 53.000 - 72 L HA 5.510 - 72 L CB 46.100 - 72 L C 174.040 - 73 T N 123.389 - 73 T HN 9.400 - 73 T CA 62.600 - 73 T HA 4.960 - 73 T CB 69.900 - 73 T C 174.240 - 74 I N 131.389 - 74 I HN 9.470 - 74 I CA 61.200 - 74 I HA 4.560 - 74 I CB 40.400 - 74 I C 176.530 - 75 S N 123.989 - 75 S HN 8.400 - 75 S CA 59.700 - 75 S HA 4.420 - 75 S CB 64.300 - 75 S C 174.830 - 76 D N 120.189 - 76 D HN 8.510 - 76 D CA 57.700 - 76 D HA 4.380 - 76 D CB 41.200 - 76 D C 176.250 - 77 D N 114.589 - 77 D HN 7.790 - 77 D CA 52.300 - 77 D HA 4.490 - 77 D CB 40.300 - 77 D C 176.900 - 78 L N 116.489 - 78 L HN 8.330 - 78 L CA 56.500 - 78 L HA 3.540 - 78 L CB 39.100 - 78 L C 176.170 - 79 G N 104.789 - 79 G HN 8.130 - 79 G CA 46.200 - 79 G HA2 3.630 - 79 G HA3 3.900 - 79 G C 173.680 - 80 Q N 117.889 - 80 Q HN 7.830 - 80 Q CA 54.900 - 80 Q HA 5.370 - 80 Q CB 33.900 - 80 Q C 174.740 - 81 T N 113.289 - 81 T HN 8.860 - 81 T CA 59.000 - 81 T HA 5.170 - 81 T CB 71.200 - 81 T C 173.560 - 82 T N 118.889 - 82 T HN 9.040 - 82 T CA 62.100 - 82 T HA 5.090 - 82 T CB 71.100 - 82 T C 172.460 - 83 L N 131.889 - 83 L HN 9.530 - 83 L CA 53.600 - 83 L HA 5.340 - 83 L CB 44.800 - 83 L C 175.850 - 84 E N 129.789 - 84 E HN 9.630 - 84 E CA 55.100 - 84 E HA 4.260 - 84 E CB 35.200 - 84 E C 173.500 - 85 V N 121.789 - 85 V HN 8.240 - 85 V CA 61.300 - 85 V HA 4.820 - 85 V CB 33.400 - 85 V C 174.430 - 86 F N 126.089 - 86 F HN 9.670 - 86 F CA 56.400 - 86 F HA 5.340 - 86 F CB 43.800 - 86 F C 176.810 - 87 K N 116.789 - 87 K HN 8.370 - 87 K CA 56.500 - 87 K HA 4.470 - 87 K CB 33.800 - 87 K C 176.650 - 88 E N 119.189 - 88 E HN 8.800 - 88 E CA 58.700 - 88 E HA 4.180 - 88 E CB 29.600 - 88 E C 176.130 - 89 D N 116.589 - 89 D HN 7.320 - 89 D CA 54.600 - 89 D HA 4.280 - 89 D CB 40.000 - 89 D C 177.610 - 90 G N 109.589 - 90 G HN 8.700 - 90 G CA 46.100 - 90 G HA2 3.220 - 90 G HA3 3.910 - 90 G C 172.220 - 91 K N 117.889 - 91 K HN 8.480 - 91 K CA 56.900 - 91 K HA 4.280 - 91 K CB 35.900 - 91 K C 175.810 - 92 T N 122.289 - 92 T HN 9.650 - 92 T CA 63.500 - 92 T HA 4.200 - 92 T CB 67.700 - 92 T C 173.770 - 93 L N 131.689 - 93 L HN 8.320 - 93 L CA 56.200 - 93 L HA 3.830 - 93 L CB 43.000 - 93 L C 176.230 - 94 V N 121.289 - 94 V HN 9.200 - 94 V CA 64.000 - 94 V HA 4.230 - 94 V CB 33.700 - 94 V C 176.970 - 95 S N 113.089 - 95 S HN 7.820 - 95 S CA 57.500 - 95 S HA 5.420 - 95 S CB 67.500 - 95 S C 174.210 - 96 K N 116.789 - 96 K HN 8.930 - 96 K CA 55.800 - 96 K HA 5.250 - 96 K CB 37.500 - 96 K C 174.220 - 97 K N 129.789 - 97 K HN 9.300 - 97 K CA 55.200 - 97 K HA 5.600 - 97 K CB 36.400 - 97 K C 175.230 - 98 V N 132.389 - 98 V HN 9.220 - 98 V CA 61.200 - 98 V HA 5.220 - 98 V CB 34.100 - 98 V C 175.860 - 99 T N 124.689 - 99 T HN 9.070 - 99 T CA 62.100 - 99 T HA 4.850 - 99 T CB 70.000 - 99 T C 173.190 - 100 S N 119.989 - 100 S HN 8.540 - 100 S CA 57.200 - 100 S HA 5.370 - 100 S CB 64.800 - 100 S C 176.590 - 101 K N 124.489 - 101 K HN 8.250 - 101 K CA 58.900 - 101 K HA 4.050 - 101 K CB 32.800 - 101 K C 175.760 - 102 D N 119.189 - 102 D HN 7.900 - 102 D CA 54.000 - 102 D HA 4.440 - 102 D CB 39.600 - 102 D C 175.340 - 103 K N 109.889 - 103 K HN 7.940 - 103 K CA 59.500 - 103 K HA 3.770 - 103 K CB 29.800 - 103 K C 176.280 - 104 S N 117.389 - 104 S HN 8.340 - 104 S CA 58.700 - 104 S HA 4.390 - 104 S 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-255 0.856312276695 A -256 0.823137592116 L -257 0.810873259193 K - -pH -5.00 diff --git a/train_model/shifts/pin1.tab b/train_model/shifts/pin1.tab deleted file mode 100644 index f59e82c..0000000 --- a/train_model/shifts/pin1.tab +++ /dev/null @@ -1,996 +0,0 @@ -REMARK SHIFT outlier: 175 G C, SPARTA prediction error 11.105 ppm - -DATA SEQUENCE MGSSHHHHHH SSGLVPRGSH MADEEKLPPG WEKRMSRSSG RVYYFNHITN -DATA SEQUENCE ASQWERPSGN SSSGGKNGQG EPARVRCSHL LVKHSQSRRP SSWRQEKITR -DATA SEQUENCE TKEEALELIN GYIQKIKSGE EDFESLASQF SDCSSAKARG DLGAFSRGQM -DATA SEQUENCE QKPFEDASFA LRTGEMSGPV FTDSGIHIIL RTE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %-4s %8.2f - - 21 M CA 56.05 - 21 M HA 4.38 - 21 M CB 32.82 - 21 M C 176.31 - 22 A N 125.39 - 22 A H 8.25 - 22 A CA 52.81 - 22 A HA 4.31 - 22 A CB 19.40 - 22 A C 178.08 - 23 D N 120.10 - 23 D H 8.19 - 23 D CA 54.72 - 23 D HA 4.58 - 23 D CB 41.10 - 23 D C 177.03 - 24 E N 121.24 - 24 E H 8.23 - 24 E CA 56.70 - 24 E HA 4.28 - 24 E CB 30.35 - 24 E C 177.00 - 25 E N 122.26 - 25 E H 8.25 - 25 E CA 56.50 - 25 E HA 4.25 - 25 E CB 30.35 - 25 E C 176.64 - 29 P CA 64.21 - 29 P HA 4.38 - 29 P CB 31.45 - 29 P C 177.71 - 30 G N 112.33 - 30 G H 8.66 - 30 G CA 45.03 - 30 G HA2 4.06 - 30 G HA3 3.27 - 30 G C 173.31 - 31 W N 117.98 - 31 W H 7.34 - 31 W CA 57.23 - 31 W HA 5.25 - 31 W CB 32.24 - 31 W C 176.96 - 32 E N 120.97 - 32 E H 9.67 - 32 E CA 54.72 - 32 E HA 4.88 - 32 E CB 34.58 - 32 E C 174.54 - 33 K N 125.53 - 33 K H 8.79 - 33 K CA 55.64 - 33 K HA 4.44 - 33 K CB 34.26 - 33 K C 175.90 - 34 R N 127.13 - 34 R H 8.70 - 34 R CA 54.52 - 34 R HA 4.45 - 34 R CB 34.32 - 34 R C 173.64 - 35 M N 117.97 - 35 M H 8.09 - 35 M CA 54.00 - 35 M HA 4.93 - 35 M CB 34.58 - 35 M C 177.03 - 36 S N 121.44 - 36 S H 8.88 - 36 S CA 57.42 - 36 S HA 4.71 - 36 S CB 63.19 - 36 S C 177.00 - 37 R N 131.22 - 37 R H 9.46 - 37 R CA 57.84 - 37 R HA 4.17 - 37 R CB 29.17 - 38 S N 114.22 - 38 S H 8.49 - 38 S CA 59.14 - 38 S CB 61.85 - 39 S CA 57.61 - 39 S HA 4.42 - 39 S CB 64.59 - 39 S C 176.28 - 40 G N 112.64 - 40 G H 8.00 - 40 G CA 46.21 - 40 G HA2 4.12 - 40 G HA3 3.95 - 40 G C 173.96 - 41 R N 119.52 - 41 R H 7.56 - 41 R CA 55.71 - 41 R HA 4.51 - 41 R CB 32.69 - 41 R C 176.41 - 42 V N 124.71 - 42 V H 8.36 - 42 V CA 61.84 - 42 V HA 4.73 - 42 V CB 33.08 - 42 V C 175.76 - 43 Y N 122.41 - 43 Y H 8.62 - 43 Y CA 55.38 - 43 Y HA 4.89 - 43 Y CB 39.86 - 43 Y C 171.19 - 44 Y N 117.55 - 44 Y H 8.89 - 44 Y CA 57.16 - 44 Y HA 5.29 - 44 Y CB 41.29 - 44 Y C 174.76 - 45 F N 125.05 - 45 F H 9.31 - 45 F CA 56.04 - 45 F HA 5.60 - 45 F CB 44.36 - 45 F C 173.49 - 46 N N 129.34 - 46 N H 8.03 - 46 N CA 50.82 - 46 N HA 6.37 - 46 N CB 38.23 - 46 N C 181.53 - 47 H N 121.48 - 47 H H 8.06 - 47 H CA 56.67 - 47 H CB 28.18 - 48 I N 122.62 - 48 I H 8.20 - 48 I CA 62.79 - 48 I HA 3.87 - 48 I CB 35.90 - 48 I C 178.26 - 49 T N 108.27 - 49 T H 7.31 - 49 T CA 61.31 - 49 T HA 4.24 - 49 T CB 69.84 - 49 T C 176.14 - 50 N N 118.07 - 50 N H 7.89 - 50 N CA 54.98 - 50 N HA 4.34 - 50 N CB 37.06 - 50 N C 173.78 - 51 A N 122.07 - 51 A H 7.06 - 51 A CA 52.15 - 51 A HA 4.47 - 51 A CB 20.90 - 51 A C 176.00 - 52 S N 112.70 - 52 S H 8.13 - 52 S CA 56.96 - 52 S HA 5.99 - 52 S CB 66.45 - 52 S C 174.44 - 53 Q N 117.16 - 53 Q H 9.27 - 53 Q CA 55.25 - 53 Q HA 4.84 - 53 Q CB 33.08 - 53 Q C 175.23 - 54 W N 121.41 - 54 W H 8.44 - 54 W CA 58.20 - 54 W HA 4.97 - 54 W CB 29.81 - 54 W C 177.43 - 55 E N 117.80 - 55 E H 7.94 - 55 E CA 55.64 - 55 E HA 4.42 - 55 E CB 30.48 - 55 E C 176.14 - 56 R N 125.42 - 56 R H 8.35 - 56 R CA 54.19 - 56 R HA 4.54 - 56 R CB 30.25 - 56 R C 175.14 - 57 P CA 63.27 - 57 P HA 3.89 - 57 P CB 31.46 - 57 P C 177.55 - 58 S N 116.16 - 58 S H 8.00 - 58 S CA 57.80 - 58 S HA 4.75 - 58 S CB 64.28 - 58 S C 175.57 - 60 N N 119.55 - 60 N H 8.33 - 60 N CA 53.27 - 60 N CB 39.14 - 60 N C 179.89 - 61 S N 117.48 - 61 S H 8.31 - 61 S CA 58.46 - 61 S CB 64.04 - 62 S N 118.67 - 62 S H 8.31 - 62 S CA 57.92 - 62 S CB 63.06 - 63 S N 118.91 - 63 S H 8.40 - 63 S CA 57.92 - 63 S CB 62.99 - 64 G N 111.62 - 64 G H 8.34 - 64 G CA 44.83 - 64 G HA2 4.04 - 64 G C 175.17 - 69 Q N 120.11 - 69 Q H 8.33 - 69 Q CA 55.78 - 69 Q HA 4.41 - 69 Q CB 29.50 - 69 Q C 177.09 - 70 G N 110.43 - 70 G H 8.32 - 70 G CA 45.09 - 70 G HA2 3.97 - 70 G C 174.23 - 71 E N 122.46 - 71 E H 8.15 - 71 E CA 54.46 - 71 E CB 32.24 - 71 E C 174.89 - 72 P CA 62.66 - 72 P HA 4.44 - 72 P CB 31.92 - 72 P C 176.80 - 73 A N 123.09 - 73 A H 8.50 - 73 A CA 53.67 - 73 A HA 4.32 - 73 A CB 19.40 - 73 A C 178.64 - 74 R N 115.85 - 74 R H 7.62 - 74 R CA 54.19 - 74 R HA 5.07 - 74 R CB 34.19 - 74 R C 174.90 - 75 V N 114.30 - 75 V H 7.77 - 75 V CA 58.74 - 75 V HA 4.04 - 75 V CB 34.93 - 75 V C 172.69 - 76 R N 121.24 - 76 R H 8.13 - 76 R CA 55.12 - 76 R HA 4.89 - 76 R CB 33.89 - 76 R C 176.41 - 77 C N 118.16 - 77 C H 7.16 - 77 C CA 55.71 - 77 C HA 5.80 - 77 C CB 33.44 - 77 C C 173.84 - 78 S N 116.96 - 78 S H 9.27 - 78 S CA 56.17 - 78 S HA 5.74 - 78 S CB 65.76 - 78 S C 173.69 - 79 H N 120.55 - 79 H H 9.73 - 79 H CA 54.32 - 79 H HA 6.34 - 79 H CB 37.07 - 79 H C 172.28 - 80 L N 125.68 - 80 L H 8.85 - 80 L CA 55.12 - 80 L HA 4.75 - 80 L CB 45.31 - 80 L C 173.96 - 81 L N 127.84 - 81 L H 8.03 - 81 L CA 52.74 - 81 L HA 4.77 - 81 L CB 45.38 - 81 L C 174.49 - 82 V N 128.74 - 82 V H 9.44 - 82 V CA 61.52 - 82 V HA 4.72 - 82 V CB 33.24 - 82 V C 176.89 - 83 K N 126.04 - 83 K H 9.08 - 83 K CA 56.83 - 83 K HA 4.56 - 83 K CB 36.68 - 83 K C 174.69 - 84 H N 114.62 - 84 H H 8.25 - 84 H CA 54.81 - 84 H HA 4.76 - 84 H CB 33.76 - 84 H C 177.08 - 90 P CA 62.62 - 90 P HA 4.51 - 90 P CB 27.07 - 90 P C 174.38 - 91 S N 121.57 - 91 S H 9.04 - 91 S CA 58.08 - 91 S HA 4.48 - 91 S CB 65.63 - 91 S C 172.83 - 92 S N 119.38 - 92 S H 8.88 - 92 S CA 57.09 - 92 S HA 4.57 - 92 S CB 68.68 - 92 S C 175.10 - 93 W N 119.32 - 93 W H 8.48 - 93 W CA 58.06 - 93 W HA 4.45 - 93 W CB 27.08 - 93 W C 176.84 - 94 R N 118.28 - 94 R H 6.95 - 94 R CA 57.16 - 94 R HA 4.41 - 94 R CB 30.13 - 94 R C 177.03 - 96 E CA 58.62 - 96 E HA 4.13 - 96 E CB 30.06 - 96 E C 177.13 - 97 K N 118.41 - 97 K H 7.91 - 97 K CA 55.25 - 97 K HA 4.74 - 97 K CB 33.98 - 97 K C 174.99 - 98 I N 126.59 - 98 I H 7.74 - 98 I CA 60.85 - 98 I HA 4.31 - 98 I CB 37.54 - 98 I C 176.11 - 99 T N 116.85 - 99 T H 8.11 - 99 T CA 60.65 - 99 T HA 4.43 - 99 T CB 69.93 - 99 T C 175.68 - 100 R N 124.28 - 100 R H 7.45 - 100 R CA 55.64 - 100 R HA 4.68 - 100 R CB 30.88 - 100 R C 175.10 - 101 T N 114.07 - 101 T H 8.90 - 101 T CA 60.98 - 101 T HA 4.68 - 101 T CB 71.61 - 101 T C 176.93 - 102 K N 123.02 - 102 K H 8.74 - 102 K CA 60.59 - 102 K HA 3.96 - 102 K CB 31.91 - 102 K C 178.29 - 103 E N 118.71 - 103 E H 8.44 - 103 E CA 60.46 - 103 E HA 3.98 - 103 E CB 28.61 - 103 E C 180.33 - 104 E N 122.10 - 104 E H 7.83 - 104 E CA 58.94 - 104 E HA 4.04 - 104 E CB 30.43 - 104 E C 180.45 - 105 A N 122.43 - 105 A H 8.56 - 105 A CA 54.85 - 105 A HA 4.02 - 105 A CB 18.85 - 105 A C 178.59 - 106 L N 120.55 - 106 L H 8.11 - 106 L CA 57.23 - 106 L HA 3.97 - 106 L CB 41.29 - 106 L C 178.23 - 107 E N 119.84 - 107 E H 7.61 - 107 E CA 59.34 - 107 E HA 4.10 - 107 E CB 29.26 - 107 E C 180.91 - 108 L N 121.65 - 108 L H 7.69 - 108 L CA 57.75 - 108 L HA 3.71 - 108 L CB 41.48 - 108 L C 179.13 - 109 I N 120.65 - 109 I H 7.97 - 109 I CA 62.76 - 109 I HA 3.74 - 109 I CB 35.53 - 109 I C 178.08 - 110 N N 119.43 - 110 N H 8.63 - 110 N CA 55.91 - 110 N HA 4.59 - 110 N CB 37.60 - 110 N C 179.70 - 111 G N 110.55 - 111 G H 7.87 - 111 G CA 46.68 - 111 G HA2 3.93 - 111 G C 177.37 - 112 Y N 123.59 - 112 Y H 8.02 - 112 Y CA 59.01 - 112 Y HA 4.50 - 112 Y CB 36.11 - 112 Y C 178.74 - 113 I N 119.40 - 113 I H 8.55 - 113 I CA 66.92 - 113 I HA 3.60 - 113 I CB 38.38 - 113 I C 178.46 - 114 Q N 118.06 - 114 Q H 7.73 - 114 Q CA 59.01 - 114 Q HA 4.13 - 114 Q CB 28.03 - 114 Q C 179.80 - 115 K N 120.59 - 115 K H 7.97 - 115 K CA 59.54 - 115 K HA 4.41 - 115 K CB 33.66 - 115 K C 179.00 - 116 I N 120.59 - 116 I H 8.07 - 116 I CA 63.74 - 116 I HA 4.38 - 116 I CB 39.09 - 116 I C 181.78 - 117 K N 121.62 - 117 K H 8.96 - 117 K CA 60.48 - 117 K HA 4.18 - 117 K CB 32.62 - 117 K C 179.52 - 118 S N 111.98 - 118 S H 8.09 - 118 S CA 59.47 - 118 S HA 4.18 - 118 S CB 64.01 - 118 S C 176.25 - 119 G N 110.76 - 119 G H 7.73 - 119 G CA 45.62 - 119 G HA2 3.25 - 119 G HA3 3.16 - 119 G C 174.99 - 120 E N 122.18 - 120 E H 8.18 - 120 E CA 59.06 - 120 E HA 4.10 - 120 E CB 30.53 - 120 E C 177.24 - 121 E N 114.68 - 121 E H 7.30 - 121 E CA 54.06 - 121 E HA 4.73 - 121 E CB 34.26 - 121 E C 174.85 - 122 D N 118.96 - 122 D H 8.26 - 122 D CA 53.03 - 122 D HA 4.97 - 122 D CB 43.09 - 122 D C 176.16 - 123 F N 122.53 - 123 F H 8.99 - 123 F CA 62.64 - 123 F HA 3.71 - 123 F CB 43.36 - 123 F C 177.13 - 124 E N 117.01 - 124 E H 8.95 - 124 E CA 60.36 - 124 E HA 3.92 - 124 E CB 28.54 - 124 E C 175.88 - 125 S N 116.33 - 125 S H 7.96 - 125 S CA 60.87 - 125 S HA 4.09 - 125 S CB 62.17 - 125 S C 178.54 - 126 L N 121.20 - 126 L H 7.59 - 126 L CA 57.29 - 126 L HA 4.08 - 126 L CB 41.61 - 126 L C 179.34 - 127 A N 123.03 - 127 A H 8.69 - 127 A CA 55.58 - 127 A HA 3.73 - 127 A CB 17.07 - 127 A C 179.40 - 128 S N 108.88 - 128 S H 7.61 - 128 S CA 61.05 - 128 S HA 4.02 - 128 S CB 63.50 - 128 S C 175.36 - 129 Q N 115.51 - 129 Q H 6.79 - 129 Q CA 57.42 - 129 Q HA 4.22 - 129 Q CB 31.24 - 129 Q C 178.20 - 130 F N 113.12 - 130 F H 8.05 - 130 F CA 57.29 - 130 F HA 4.82 - 130 F CB 41.28 - 130 F C 175.51 - 131 S N 111.76 - 131 S H 7.75 - 131 S CA 57.23 - 131 S HA 4.70 - 131 S CB 65.69 - 131 S C 176.37 - 132 D N 125.26 - 132 D H 9.84 - 132 D CA 56.30 - 132 D HA 4.86 - 132 D CB 43.54 - 132 D C 175.41 - 133 C N 123.98 - 133 C H 8.04 - 133 C CA 59.84 - 133 C HA 4.64 - 133 C CB 29.31 - 133 C C 177.37 - 134 S N 127.81 - 134 S H 8.80 - 134 S CA 62.30 - 134 S HA 4.12 - 134 S CB 61.94 - 134 S C 176.80 - 135 S N 124.04 - 135 S H 9.80 - 135 S CA 61.31 - 135 S HA 4.07 - 135 S CB 62.86 - 135 S C 177.73 - 136 A N 132.70 - 136 A H 8.51 - 136 A CA 56.63 - 136 A HA 3.86 - 136 A CB 20.23 - 136 A C 180.61 - 137 K N 114.49 - 137 K H 6.98 - 137 K CA 57.49 - 137 K HA 4.07 - 137 K CB 31.56 - 137 K C 177.10 - 138 A N 124.70 - 138 A H 7.67 - 138 A CA 50.76 - 138 A HA 4.79 - 138 A CB 18.55 - 138 A C 177.85 - 139 R N 115.70 - 139 R H 7.98 - 139 R CA 57.55 - 139 R HA 4.47 - 139 R CB 26.86 - 139 R C 175.32 - 140 G N 103.87 - 140 G H 8.26 - 140 G CA 44.90 - 140 G HA2 4.51 - 140 G HA3 3.89 - 140 G C 174.32 - 141 D N 119.07 - 141 D H 7.08 - 141 D CA 55.71 - 141 D HA 4.85 - 141 D CB 42.06 - 141 D C 176.05 - 142 L N 126.35 - 142 L H 8.73 - 142 L CA 54.65 - 142 L CB 44.05 - 142 L C 177.38 - 143 G N 109.29 - 143 G H 8.21 - 143 G CA 45.42 - 143 G HA2 4.33 - 143 G HA3 4.68 - 143 G C 171.51 - 144 A N 119.82 - 144 A H 8.00 - 144 A CA 50.47 - 144 A HA 5.36 - 144 A CB 20.16 - 144 A C 179.53 - 145 F N 118.22 - 145 F H 8.82 - 145 F CA 55.97 - 145 F HA 5.16 - 145 F CB 40.77 - 145 F C 173.32 - 146 S N 114.33 - 146 S H 8.35 - 146 S CA 56.37 - 146 S HA 4.18 - 146 S CB 66.32 - 146 S C 175.64 - 147 R N 121.80 - 147 R H 8.80 - 147 R CA 58.68 - 147 R HA 4.04 - 147 R CB 30.17 - 147 R C 178.39 - 151 Q N 118.79 - 151 Q H 8.37 - 151 Q CA 57.60 - 151 Q HA 4.30 - 151 Q CB 30.17 - 151 Q C 179.22 - 152 K N 126.71 - 152 K H 9.09 - 152 K CA 61.32 - 152 K HA 4.34 - 152 K CB 30.23 - 152 K C 174.49 - 153 P CA 65.67 - 153 P HA 4.63 - 153 P CB 30.76 - 153 P C 180.66 - 154 F N 116.60 - 154 F H 6.86 - 154 F CA 60.61 - 154 F HA 3.74 - 154 F CB 40.39 - 154 F C 178.86 - 155 E N 123.50 - 155 E H 8.67 - 155 E CA 60.68 - 155 E HA 4.17 - 155 E CB 30.68 - 155 E C 177.96 - 156 D N 119.18 - 156 D H 9.08 - 156 D CA 57.55 - 156 D HA 4.51 - 156 D CB 39.62 - 156 D C 179.72 - 157 A N 119.06 - 157 A H 7.03 - 157 A CA 54.59 - 157 A HA 4.22 - 157 A CB 19.91 - 157 A C 179.56 - 158 S N 113.98 - 158 S H 7.83 - 158 S CA 63.23 - 158 S HA 4.35 - 158 S CB 62.87 - 158 S C 175.20 - 159 F N 114.99 - 159 F H 8.08 - 159 F CA 61.25 - 159 F HA 3.94 - 159 F CB 39.18 - 159 F C 176.44 - 160 A N 119.96 - 160 A H 6.98 - 160 A CA 51.95 - 160 A HA 4.51 - 160 A CB 19.84 - 160 A C 178.55 - 161 L N 120.99 - 161 L H 6.87 - 161 L CA 54.72 - 161 L HA 4.33 - 161 L CB 43.13 - 161 L C 178.19 - 162 R N 122.47 - 162 R H 8.81 - 162 R CA 54.85 - 162 R HA 4.45 - 162 R CB 30.78 - 162 R C 177.52 - 163 T N 117.16 - 163 T H 8.41 - 163 T CA 65.86 - 163 T HA 3.94 - 163 T CB 67.49 - 163 T C 176.25 - 164 G N 115.82 - 164 G H 8.86 - 164 G CA 45.48 - 164 G HA2 3.81 - 164 G C 173.80 - 165 E CA 55.53 - 165 E HA 4.42 - 165 E CB 31.93 - 165 E C 173.94 - 166 M N 123.09 - 166 M H 8.13 - 166 M CA 52.94 - 166 M HA 5.73 - 166 M CB 37.72 - 166 M C 176.84 - 167 S N 123.63 - 167 S H 9.59 - 167 S CA 59.27 - 167 S HA 4.47 - 167 S CB 64.88 - 167 S C 175.27 - 168 G N 103.66 - 168 G H 7.66 - 168 G CA 44.57 - 168 G HA2 4.04 - 168 G C 175.32 - 169 P CA 63.46 - 169 P HA 4.43 - 169 P CB 31.15 - 169 P C 177.30 - 170 V N 127.63 - 170 V H 9.13 - 170 V CA 61.64 - 170 V HA 4.41 - 170 V CB 35.36 - 170 V C 175.54 - 171 F N 128.38 - 171 F H 9.01 - 171 F CA 57.77 - 171 F HA 5.18 - 171 F CB 39.69 - 171 F C 176.53 - 172 T N 113.17 - 172 T H 8.99 - 172 T CA 60.33 - 172 T HA 5.07 - 172 T CB 71.95 - 172 T C 176.10 - 173 D N 118.32 - 173 D H 8.88 - 173 D CA 56.30 - 173 D HA 4.76 - 173 D CB 40.64 - 173 D C 179.06 - 174 S N 115.20 - 174 S H 9.00 - 174 S CA 61.25 - 174 S HA 4.00 - 174 S CB 63.40 - 174 S C 176.27 - 175 G N 110.47 - 175 G H 7.59 - 175 G CA 45.29 - 175 G HA2 4.03 - 175 G HA3 3.56 - 176 I N 123.71 - 176 I H 8.24 - 176 I CA 60.13 - 176 I HA 5.13 - 176 I CB 39.38 - 176 I C 174.39 - 177 H N 125.02 - 177 H H 9.83 - 177 H CA 53.86 - 177 H HA 6.10 - 177 H CB 32.03 - 177 H C 177.52 - 178 I N 116.28 - 178 I H 8.46 - 178 I CA 62.37 - 178 I HA 4.26 - 178 I CB 41.54 - 178 I C 176.00 - 179 I N 126.33 - 179 I H 8.75 - 179 I CA 61.18 - 179 I HA 4.78 - 179 I CB 41.79 - 179 I C 173.30 - 180 L N 129.17 - 180 L H 8.73 - 180 L CA 52.96 - 180 L HA 4.92 - 180 L CB 45.34 - 180 L C 175.97 - 181 R N 127.80 - 181 R H 8.01 - 181 R CA 56.64 - 181 R HA 5.19 - 181 R CB 30.00 - 181 R C 176.79 - 182 T N 121.62 - 182 T H 9.00 - 182 T CA 62.30 - 182 T HA 4.45 - 182 T CB 69.16 - 182 T C 175.83 - 183 E N 126.69 - 183 E H 7.90 - 183 E CA 58.22 - 183 E CB 33.74 - 183 E C 181.71 - -S2 -21 0.428321018348 M -22 0.485528349477 A -23 0.637571041667 D -24 0.591237087552 E -25 0.535679909654 E -29 0.642271956681 P -30 0.745986141092 G -31 0.801314093223 W -32 0.84103901818 E -33 0.842617171669 K -34 0.845966930393 R -35 0.842434726608 M -36 0.839734380082 S -37 0.818877254603 R -38 0.761994896623 S -39 0.701674787412 S -40 0.671329366639 G -41 0.714192692763 R -42 0.792961835718 V -43 0.877630356454 Y -44 0.912513781754 Y -45 0.934232064263 F -46 0.940715369752 N -47 0.917097396159 H -48 0.878566622603 I -49 0.847089225832 T -50 0.847620368237 N -51 0.862003438721 A -52 0.872131187138 S -53 0.835700232579 Q -54 0.78097376274 W -55 0.740381445558 E -56 0.724591197361 R -57 0.729087005464 P -58 0.740858977542 S -60 0.798266544541 N -61 0.784403463751 NONE -62 0.715169418471 S -63 0.623501047807 S -64 0.563880409621 G -69 0.316692909468 Q -70 0.380163986137 G -71 0.492438841578 E -72 0.595756209372 P -73 0.721223236654 A -74 0.845432033536 R -75 0.889794913106 V -76 0.900962301806 R -77 0.914343250522 C -78 0.918329406309 S -79 0.920147082296 H -80 0.905066314419 L -81 0.890812568999 L -82 0.866107303949 V -83 0.838625212834 K -84 0.821630654898 H -90 0.838081068492 P -91 0.806095674808 S -92 0.786096804625 S -93 0.777904016997 W -94 0.800872266271 R -96 0.837909498963 E -97 0.808740479913 K -98 0.759330697515 I -99 0.739639717645 T -100 0.764749355065 R -101 0.826485608073 T -102 0.88000719615 K -103 0.901629091984 E -104 0.888229616187 E -105 0.870206080928 A -106 0.862881203306 L -107 0.873507301976 E -108 0.878875631813 L -109 0.874629952773 I -110 0.864555478077 N -111 0.865223949559 G -112 0.874856291675 Y -113 0.891237821831 I -114 0.897596698653 Q -115 0.896208324329 K -116 0.887738168623 I -117 0.876508134595 K -118 0.856168464774 S -119 0.851244767055 G -120 0.844950848011 E -121 0.862745733054 E -122 0.869792643037 D -123 0.891703741616 F -124 0.890820830878 E -125 0.889937551802 S -126 0.878997242116 L -127 0.877632866831 A -128 0.864759318028 S -129 0.855542121955 Q -130 0.844907040098 F -131 0.84895128639 S -132 0.860972266244 D -133 0.879842555996 C -134 0.90126780147 S -135 0.906976611785 S -136 0.893905549891 A -137 0.856460575201 K -138 0.82223803565 A -139 0.805027271012 R -140 0.800654642754 G -141 0.812971042646 D -142 0.831066264511 L -143 0.861550699705 G -144 0.881223359801 A -145 0.878101648022 F -146 0.859219386156 S -147 0.842551677105 R -151 0.872569468973 Q -152 0.897431786479 K -153 0.910203688226 P -154 0.918169612737 F -155 0.911033841335 E -156 0.903286211468 D -157 0.887695929796 A -158 0.877949667523 S -159 0.860005439617 F -160 0.812757082839 A -161 0.786451215928 L -162 0.772349240443 R -163 0.796408390353 T -164 0.813893646528 G -165 0.83294494243 E -166 0.85177374838 M -167 0.832944637397 S -168 0.823017591383 G -169 0.793572667915 P -170 0.812111830448 V -171 0.827744400656 F -172 0.863883044104 T -173 0.866381000027 D -174 0.856995899533 S -175 0.858907329191 G -176 0.873528424524 I -177 0.889584767231 H -178 0.873564187298 I -179 0.864391170301 I -180 0.848431987013 L -181 0.842197503868 R -182 0.825472908374 T -183 0.819671757909 E - -pH -5.00 diff --git a/train_model/shifts/plastocyanin.tab b/train_model/shifts/plastocyanin.tab deleted file mode 100644 index 114a6de..0000000 --- a/train_model/shifts/plastocyanin.tab +++ /dev/null @@ -1,646 +0,0 @@ - -DATA SEQUENCE IDVLLGADDG SLAFVPSEFS ISPGEKIVFK NNAGFPHNIV FDEDSIPSGV -DATA SEQUENCE DASKISMSEE DLLNAKGETF EVALSNKGEY SFYCSPHQGA GMVGKVTVN - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 I CA 59.390 - 1 I C 169.430 - 1 I HA 3.850 - 1 I CB 38.390 - 2 D N 128.963 - 2 D HN 8.370 - 2 D CA 52.990 - 2 D C 174.830 - 2 D HA 5.280 - 2 D CB 41.290 - 3 V N 124.563 - 3 V HN 8.860 - 3 V CA 60.490 - 3 V C 175.330 - 3 V HA 4.340 - 3 V CB 34.790 - 4 L N 126.263 - 4 L HN 8.970 - 4 L CA 54.490 - 4 L C 176.930 - 4 L HA 4.840 - 4 L CB 42.490 - 5 L N 120.063 - 5 L HN 8.610 - 5 L CA 53.590 - 5 L C 175.330 - 5 L HA 4.080 - 5 L CB 40.990 - 6 G N 116.263 - 6 G HN 8.040 - 6 G CA 44.290 - 6 G C 172.830 - 6 G HA2 3.830 - 6 G HA3 5.220 - 7 A N 125.363 - 7 A HN 8.240 - 7 A CA 50.490 - 7 A C 178.830 - 7 A HA 4.530 - 7 A CB 20.790 - 8 D N 119.763 - 8 D HN 8.960 - 8 D CA 57.090 - 8 D C 177.230 - 8 D HA 4.230 - 8 D CB 39.790 - 9 D N 115.463 - 9 D HN 7.670 - 9 D CA 53.090 - 9 D C 177.030 - 9 D HA 4.460 - 9 D CB 39.490 - 10 G N 108.763 - 10 G HN 8.240 - 10 G CA 44.390 - 10 G C 174.430 - 10 G HA2 3.330 - 10 G HA3 4.270 - 11 S N 116.063 - 11 S HN 8.070 - 11 S CA 59.890 - 11 S C 174.130 - 11 S HA 4.130 - 11 S CB 62.990 - 12 L N 126.363 - 12 L HN 8.570 - 12 L CA 53.290 - 12 L C 173.330 - 12 L HA 4.070 - 12 L CB 38.590 - 13 A N 124.663 - 13 A HN 7.100 - 13 A CA 50.090 - 13 A C 176.730 - 13 A HA 4.720 - 13 A CB 22.090 - 14 F N 120.863 - 14 F HN 8.970 - 14 F CA 57.890 - 14 F C 176.230 - 14 F HA 5.000 - 14 F CB 40.390 - 15 V N 121.663 - 15 V HN 8.990 - 15 V CA 58.990 - 15 V HA 4.590 - 15 V CB 33.990 - 16 P CA 63.290 - 16 P C 173.730 - 16 P HA 5.100 - 16 P CB 34.890 - 17 S N 107.663 - 17 S HN 8.180 - 17 S CA 58.790 - 17 S C 174.430 - 17 S HA 4.710 - 17 S CB 64.490 - 18 E N 119.963 - 18 E HN 7.550 - 18 E CA 54.990 - 18 E C 175.630 - 18 E HA 5.650 - 18 E CB 31.990 - 19 F N 119.163 - 19 F HN 7.680 - 19 F CA 55.990 - 19 F C 173.230 - 19 F HA 5.050 - 19 F CB 38.890 - 20 S N 115.463 - 20 S HN 8.680 - 20 S CA 56.390 - 20 S C 173.430 - 20 S HA 5.850 - 20 S CB 65.890 - 21 I N 115.263 - 21 I HN 8.770 - 21 I CA 59.190 - 21 I C 174.430 - 21 I HA 4.840 - 21 I CB 42.490 - 22 S N 116.863 - 22 S HN 8.290 - 22 S CA 56.490 - 22 S HA 5.280 - 22 S CB 62.990 - 23 P CA 64.190 - 23 P C 178.130 - 23 P HA 4.130 - 23 P CB 31.190 - 26 K N 122.063 - 26 K HN 8.080 - 26 K CA 55.590 - 26 K C 175.830 - 26 K HA 4.360 - 26 K CB 33.590 - 27 I N 124.763 - 27 I HN 8.890 - 27 I CA 60.490 - 27 I C 174.530 - 27 I HA 4.090 - 27 I CB 38.990 - 28 V N 126.963 - 28 V HN 8.490 - 28 V CA 61.390 - 28 V C 174.830 - 28 V HA 4.100 - 28 V CB 30.990 - 29 F N 126.863 - 29 F HN 9.020 - 29 F CA 57.190 - 29 F C 175.630 - 29 F HA 5.240 - 29 F CB 38.690 - 30 K N 123.263 - 30 K HN 9.250 - 30 K CA 54.490 - 30 K C 175.830 - 30 K HA 4.780 - 30 K CB 35.190 - 31 N N 126.663 - 31 N HN 9.110 - 31 N CA 54.290 - 31 N C 176.830 - 31 N HA 5.070 - 31 N CB 38.590 - 32 N N 128.763 - 32 N HN 9.170 - 32 N CA 56.090 - 32 N C 173.030 - 32 N HA 5.250 - 32 N CB 42.090 - 33 A N 120.463 - 33 A HN 9.150 - 33 A CA 52.390 - 33 A C 177.530 - 33 A HA 4.520 - 33 A CB 21.990 - 34 G N 110.563 - 34 G HN 8.790 - 34 G CA 46.390 - 34 G C 171.630 - 34 G HA2 3.490 - 34 G HA3 3.580 - 35 F N 114.363 - 35 F HN 5.720 - 35 F CA 51.390 - 35 F HA 3.170 - 35 F CB 36.390 - 36 P CA 62.490 - 36 P C 173.730 - 36 P HA 5.140 - 36 P CB 37.290 - 37 H N 116.263 - 37 H HN 7.540 - 37 H CA 54.490 - 37 H C 175.130 - 37 H HA 5.820 - 37 H CB 38.090 - 38 N N 121.763 - 38 N HN 10.010 - 38 N CA 53.290 - 38 N C 170.530 - 38 N HA 4.260 - 38 N CB 40.390 - 39 I N 114.263 - 39 I HN 6.380 - 39 I CA 60.990 - 39 I C 173.430 - 39 I HA 4.350 - 39 I CB 39.290 - 40 V N 125.863 - 40 V HN 8.810 - 40 V CA 60.490 - 40 V C 174.530 - 40 V HA 3.980 - 40 V CB 34.990 - 41 F N 122.263 - 41 F HN 8.540 - 41 F CA 57.390 - 41 F C 175.030 - 41 F HA 4.640 - 41 F CB 39.690 - 42 D N 121.063 - 42 D HN 8.450 - 42 D CA 53.490 - 42 D C 177.030 - 42 D HA 4.660 - 42 D CB 42.090 - 43 E N 125.763 - 43 E HN 8.760 - 43 E CA 58.590 - 43 E C 176.430 - 43 E HA 4.010 - 43 E CB 29.390 - 44 D N 117.763 - 44 D HN 8.380 - 44 D CA 54.990 - 44 D C 176.930 - 44 D HA 4.850 - 44 D CB 41.190 - 45 S N 116.563 - 45 S HN 8.190 - 45 S CA 56.390 - 45 S C 172.830 - 45 S HA 4.790 - 45 S CB 63.990 - 46 I N 115.163 - 46 I HN 7.140 - 46 I CA 58.490 - 46 I HA 5.040 - 46 I CB 39.290 - 47 P CA 62.790 - 47 P C 175.830 - 47 P HA 4.300 - 47 P CB 31.890 - 48 S N 115.563 - 48 S HN 8.300 - 48 S CA 59.490 - 48 S C 175.830 - 48 S HA 4.250 - 48 S CB 62.890 - 49 G N 112.763 - 49 G HN 8.770 - 49 G CA 44.890 - 49 G C 174.130 - 49 G HA2 3.670 - 49 G HA3 4.220 - 50 V N 121.063 - 50 V HN 7.430 - 50 V CA 61.990 - 50 V C 174.230 - 50 V HA 3.940 - 50 V CB 32.290 - 51 D N 126.863 - 51 D HN 8.340 - 51 D CA 51.990 - 51 D C 177.130 - 51 D HA 4.870 - 51 D CB 40.890 - 52 A N 129.863 - 52 A HN 9.360 - 52 A CA 54.690 - 52 A C 179.730 - 52 A HA 3.810 - 52 A CB 18.290 - 53 S N 114.363 - 53 S HN 8.700 - 53 S CA 61.290 - 53 S C 176.630 - 53 S HA 4.320 - 53 S CB 62.790 - 54 K N 119.063 - 54 K HN 7.380 - 54 K CA 56.690 - 54 K C 177.830 - 54 K HA 4.430 - 54 K CB 32.790 - 55 I N 109.663 - 55 I HN 7.030 - 55 I CA 60.790 - 55 I C 171.930 - 55 I HA 4.610 - 55 I CB 37.890 - 56 S N 110.463 - 56 S HN 6.690 - 56 S CA 57.890 - 56 S C 175.230 - 56 S HA 5.050 - 56 S CB 66.590 - 57 M N 122.863 - 57 M HN 8.360 - 57 M CA 56.690 - 57 M C 176.430 - 57 M HA 4.060 - 57 M CB 32.990 - 60 E N 114.163 - 60 E HN 8.210 - 60 E CA 56.090 - 60 E C 176.030 - 60 E HA 4.190 - 60 E CB 29.590 - 61 D N 122.363 - 61 D HN 7.660 - 61 D CA 53.590 - 61 D C 173.930 - 61 D HA 4.730 - 61 D CB 41.990 - 62 L N 119.063 - 62 L HN 7.900 - 62 L CA 53.490 - 62 L C 176.130 - 62 L HA 4.560 - 62 L CB 46.090 - 63 L N 120.563 - 63 L HN 8.950 - 63 L CA 54.090 - 63 L C 177.230 - 63 L HA 4.530 - 63 L CB 40.590 - 64 N N 124.463 - 64 N HN 8.450 - 64 N CA 54.990 - 64 N C 174.130 - 64 N HA 4.640 - 64 N CB 41.490 - 65 A N 120.663 - 65 A HN 8.120 - 65 A CA 49.890 - 65 A C 177.330 - 65 A HA 4.240 - 65 A CB 21.390 - 66 K N 125.463 - 66 K HN 8.570 - 66 K CA 58.490 - 66 K C 177.130 - 66 K HA 3.220 - 66 K CB 32.090 - 67 G N 113.863 - 67 G HN 8.720 - 67 G CA 44.990 - 67 G C 174.030 - 67 G HA2 3.520 - 67 G HA3 4.430 - 68 E N 120.563 - 68 E HN 7.310 - 68 E CA 57.790 - 68 E C 176.030 - 68 E HA 4.350 - 68 E CB 31.790 - 69 T N 110.463 - 69 T HN 8.320 - 69 T CA 58.990 - 69 T C 174.330 - 69 T HA 5.910 - 69 T CB 73.190 - 70 F N 121.363 - 70 F HN 8.790 - 70 F CA 57.490 - 70 F C 173.430 - 70 F HA 4.960 - 70 F CB 43.490 - 71 E N 126.363 - 71 E HN 7.920 - 71 E CA 53.690 - 71 E C 174.930 - 71 E HA 5.540 - 71 E CB 32.390 - 72 V N 119.863 - 72 V HN 8.570 - 72 V CA 59.890 - 72 V C 172.330 - 72 V HA 4.240 - 72 V CB 35.390 - 73 A N 128.863 - 73 A HN 8.310 - 73 A CA 50.190 - 73 A C 175.930 - 73 A HA 4.920 - 73 A CB 20.290 - 74 L N 120.463 - 74 L HN 7.660 - 74 L CA 53.090 - 74 L C 176.230 - 74 L HA 4.500 - 74 L CB 43.090 - 76 N N 120.063 - 76 N HN 7.950 - 76 N CA 53.590 - 76 N C 176.130 - 76 N HA 4.640 - 76 N CB 37.390 - 77 K N 124.763 - 77 K HN 8.780 - 77 K CA 57.790 - 77 K C 175.730 - 77 K HA 4.030 - 77 K CB 33.290 - 78 G N 108.163 - 78 G HN 8.760 - 78 G CA 43.490 - 78 G C 171.730 - 78 G HA2 3.860 - 78 G HA3 4.590 - 79 E N 119.263 - 79 E HN 8.280 - 79 E CA 55.690 - 79 E C 175.730 - 79 E HA 5.020 - 79 E CB 31.790 - 80 Y N 122.763 - 80 Y HN 9.600 - 80 Y CA 56.290 - 80 Y C 175.330 - 80 Y HA 5.440 - 80 Y CB 39.590 - 81 S N 118.663 - 81 S HN 8.300 - 81 S CA 58.090 - 81 S C 172.630 - 81 S HA 5.270 - 81 S CB 64.490 - 82 F N 120.263 - 82 F HN 7.990 - 82 F CA 54.790 - 82 F C 173.530 - 82 F HA 5.300 - 82 F CB 40.590 - 83 Y N 116.363 - 83 Y HN 9.240 - 83 Y CA 55.890 - 83 Y C 171.130 - 83 Y HA 5.310 - 83 Y CB 40.690 - 84 C N 123.463 - 84 C HN 7.800 - 84 C CA 56.890 - 84 C C 178.330 - 84 C HA 5.410 - 84 C CB 32.790 - 85 S N 122.863 - 85 S HN 9.560 - 85 S CA 63.590 - 85 S HA 4.640 - 85 S CB 60.690 - 86 P CA 65.490 - 86 P C 179.530 - 86 P HA 4.280 - 86 P CB 30.190 - 87 H N 115.763 - 87 H HN 8.370 - 87 H CA 55.790 - 87 H C 177.230 - 87 H HA 5.190 - 87 H CB 32.790 - 88 Q N 128.363 - 88 Q HN 8.410 - 88 Q CA 60.390 - 88 Q C 179.830 - 88 Q HA 3.960 - 88 Q CB 27.990 - 89 G N 107.763 - 89 G HN 9.050 - 89 G CA 45.890 - 89 G C 174.530 - 89 G HA2 3.840 - 89 G HA3 3.950 - 90 A N 121.963 - 90 A HN 7.560 - 90 A CA 51.390 - 90 A C 177.730 - 90 A HA 4.610 - 90 A CB 19.090 - 91 G N 105.363 - 91 G HN 7.980 - 91 G CA 44.990 - 91 G C 174.430 - 91 G HA2 3.810 - 91 G HA3 4.520 - 92 M N 123.463 - 92 M HN 7.630 - 92 M CA 57.090 - 92 M C 172.330 - 92 M HA 4.690 - 92 M CB 30.690 - 93 V N 120.963 - 93 V HN 7.910 - 93 V CA 59.690 - 93 V C 175.130 - 93 V HA 5.140 - 93 V CB 35.990 - 94 G N 112.563 - 94 G HN 8.320 - 94 G CA 44.990 - 94 G C 171.430 - 94 G HA2 3.000 - 94 G HA3 4.460 - 95 K N 119.663 - 95 K HN 8.400 - 95 K CA 55.390 - 95 K C 174.030 - 95 K HA 5.040 - 95 K CB 36.490 - 96 V N 121.763 - 96 V HN 9.060 - 96 V CA 56.590 - 96 V C 173.530 - 96 V HA 4.900 - 96 V CB 33.290 - 97 T N 124.363 - 97 T HN 8.280 - 97 T CA 61.490 - 97 T C 173.130 - 97 T HA 4.980 - 97 T CB 69.990 - 98 V N 128.763 - 98 V HN 9.290 - 98 V CA 60.890 - 98 V C 176.130 - 98 V HA 4.650 - 98 V CB 31.490 - -S2 -1 0.744202203506 I -2 0.76487040762 D -3 0.795796924748 V -4 0.831945798677 L -5 0.848571715223 L -6 0.862689858652 G -7 0.861900302133 A -8 0.856740258731 D -9 0.819477315975 D -10 0.810195346083 G -11 0.812283133192 S -12 0.839488937885 L -13 0.844426443444 A -14 0.844657875025 F -15 0.84587770331 V -16 0.856974523965 P -17 0.860346474499 S -18 0.878573426296 E -19 0.892891391005 F -20 0.906476168566 S -21 0.882455060067 I -22 0.813532778906 S -23 0.726090917763 P -26 0.656401944031 K -27 0.698397277043 I -28 0.743517989771 V -29 0.796305881244 F -30 0.840680313746 K -31 0.865928019976 N -32 0.876071350755 N -33 0.884009621596 A -34 0.902902577958 G -35 0.92687165489 F -36 0.928778328904 P -37 0.91811713971 H -38 0.893785924601 N -39 0.852195386644 I -40 0.789515313434 V -41 0.749498021589 F -42 0.750549396538 D -43 0.787673828671 E -44 0.827371985174 D -45 0.841512079191 S -46 0.832447309252 I -47 0.77283956884 P -48 0.72809721388 S -49 0.71505588009 G -50 0.760162169574 V -51 0.810662434138 D -52 0.837650921594 A -53 0.847903825507 S -54 0.859467213611 K -55 0.873444141764 I -56 0.844775983419 S -57 0.761088342743 M -60 0.680898605069 E -61 0.730302511471 D -62 0.778702860388 L -63 0.787345384919 L -64 0.806086156867 N -65 0.818363314463 A -66 0.828289133647 K -67 0.8292408556 G -68 0.840076871409 E -69 0.872006785241 T -70 0.888407685173 F -71 0.899584067452 E -72 0.885706312352 V -73 0.861438533357 A -74 0.804305844266 L -76 0.740428563155 N -77 0.756774664999 K -78 0.795256597274 G -79 0.818268613921 E -80 0.851315440598 Y -81 0.879231832633 S -82 0.908864589238 F -83 0.927603160101 Y -84 0.931575823324 C -85 0.923514475465 S -86 0.907074142625 P -87 0.883451801162 H -88 0.859961843709 Q -89 0.788728385824 G -90 0.777867868239 A -91 0.786482039162 G -92 0.85912734888 M -93 0.885834903558 V -94 0.900737337362 G -95 0.903785711153 K -96 0.905983654571 V -97 0.886504469698 T -98 0.876708193117 V - -pH -5.00 diff --git a/train_model/shifts/profilin.tab b/train_model/shifts/profilin.tab deleted file mode 100644 index 46d01c8..0000000 --- a/train_model/shifts/profilin.tab +++ /dev/null @@ -1,723 +0,0 @@ -REMARK # From SHARON.J.ARCHER@usa.dupont.com Thu May 29 10::34 1997 -REMARK # Subject: profilin chemical shifts -REMARK # prolines are missing N shifts! -REMARK # large B factors: -REMARK # 38 T CA 60.91 -REMARK # 38 T CB 67.72 -REMARK # 38 T HA 4.52 -REMARK # 38 T N 121.28 -REMARK # 52 A C 177.6 -REMARK # 52 A CA 52.78 -REMARK # 52 A CB 18.77 -REMARK # 52 A HA 4.28 -REMARK # 52 A N 127.53 -REMARK # 53 D CA 59.91 -REMARK # 53 D CB 37.54 -REMARK # 53 D HA 4.48 -REMARK # 53 D N 119.71 -REMARK # 54 P C 179.6 -REMARK # 54 P CA 66.72 -REMARK # 54 P CB 31.62 -REMARK # 54 P HA 4.40 -REMARK # 63 A CA 53.79 -REMARK # 63 A CB 18.43 -REMARK # 63 A HA 4.13 -REMARK # 63 A N 128.51 -REMARK # 64 G C 173.8 -REMARK # 64 G CA 45.88 -REMARK # 64 G HA2 4.01 -REMARK # 64 G N 107.12 -REMARK # 81 K CA 56.15 -REMARK # 81 K CB 33.16 -REMARK # 81 K HA 4.49 -REMARK # 81 K N 127.86 -REMARK # 82 G CA 47.56 -REMARK # 82 G HA2 4.09 -REMARK # 82 G HA3 3.77 -REMARK # 82 G N 118.54 -REMARK # 83 S C 172.0 -REMARK # 83 S CA 58.88 -REMARK # 83 S CB 63.53 -REMARK # 83 S HA 4.71 -REMARK # 83 S N 123.14 -REMARK # 101 N C 174.8 -REMARK # 101 N CA 50.74 -REMARK # 101 N CB 39.94 -REMARK # 101 N HA 4.90 -REMARK # 101 N N 119.94 -REMARK # 102 E C 176.9 -REMARK # 102 E CA 58.42 -REMARK # 102 E CB 28.89 -REMARK # 102 E HA 4.36 -REMARK # 102 E N 112.75 -REMARK # 103 K C 176.0 -REMARK # 103 K CA 56.27 -REMARK # 103 K CB 32.65 -REMARK # 103 K HA 4.33 -REMARK # 103 K N 117.83 -REMARK # 104 I C 174.6 -REMARK # 104 I CA 59.94 -REMARK # 104 I CB 42.04 -REMARK # 104 I HA 4.21 -REMARK # 104 I N 122.55 -REMARK # 105 Q CA 53.89 -REMARK # 105 Q CB 27.91 -REMARK # 105 Q HA 4.45 -REMARK # 105 Q N 124.60 -REMARK # 106 P C 181.2 -REMARK # 106 P CA 65.48 -REMARK # 106 P CB 32.01 -REMARK # 106 P HA 3.05 -REMARK # 107 G CA 46.70 -REMARK # 107 G HA2 3.77 -REMARK # 107 G HA3 3.76 -REMARK # 107 G N 102.05 -REMARK SHIFT outlier: 85 G C, SPARTA prediction error 10.217 ppm -REMARK SHIFT outlier: 47 S CA, SPARTA prediction error 13.8038 ppm -REMARK SHIFT outlier: 58 S CA, SPARTA prediction error 14.2536 ppm -REMARK SHIFT outlier: 43 Q CB, SPARTA prediction error -40.2096 ppm -REMARK SHIFT outlier: 84 A CB, SPARTA prediction error -44.6156 ppm -REMARK SHIFT outlier: 94 S CB, SPARTA prediction error 45.8123 ppm - -DATA FIRST_RESID 1 -DATA SEQUENCE SWQTYVDTNL VGTGAVTQAA ILGLDGNTWA TSAGFAVTPA QGQTLASAFN -DATA SEQUENCE NADPIRASGF DLAGVHYVTL RADDRSIYGK KGSAGVITVK TSKSILVGVY -DATA SEQUENCE NEKIQPGTAA NVVEKLADYL IGQGF - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 3 Q CA 58.530 - 3 Q CB 28.480 - 3 Q HA 3.750 - 3 Q N 118.260 - 4 T CA 66.230 - 4 T CB 68.580 - 4 T HA 4.040 - 4 T N 114.000 - 5 Y C 177.500 - 5 Y CA 60.680 - 5 Y CB 38.290 - 5 Y HA 4.880 - 5 Y N 119.550 - 6 V C 177.100 - 6 V CA 66.720 - 6 V CB 32.260 - 6 V HA 3.670 - 6 V N 115.860 - 7 D C 178.900 - 7 D CA 57.940 - 7 D CB 40.880 - 7 D HA 4.430 - 7 D N 118.290 - 8 T C 175.000 - 8 T CA 65.550 - 8 T CB 68.820 - 8 T HA 4.260 - 8 T N 115.720 - 9 N C 174.200 - 9 N CA 56.610 - 9 N CB 39.010 - 9 N HA 4.430 - 9 N N 116.090 - 10 L C 176.700 - 10 L CA 55.500 - 10 L CB 41.900 - 10 L HA 4.670 - 10 L N 114.260 - 11 V C 179.600 - 11 V CA 66.350 - 11 V CB 31.610 - 11 V HA 3.820 - 11 V N 122.330 - 12 G C 175.000 - 12 G CA 47.120 - 12 G HA2 4.160 - 12 G HA3 4.030 - 12 G N 105.340 - 13 T C 177.300 - 13 T CA 63.370 - 13 T CB 71.700 - 13 T HA 4.310 - 13 T N 107.580 - 14 G C 174.000 - 14 G CA 45.510 - 14 G HA2 4.280 - 14 G HA3 3.990 - 14 G N 108.770 - 15 A C 174.300 - 15 A CA 52.870 - 15 A CB 20.810 - 15 A HA 4.230 - 15 A N 121.990 - 16 V C 175.500 - 16 V CA 59.160 - 16 V CB 34.770 - 16 V HA 4.450 - 16 V N 103.020 - 17 T C 175.200 - 17 T CA 63.260 - 17 T CB 69.010 - 17 T HA 4.220 - 17 T N 114.760 - 18 Q C 173.100 - 18 Q CA 54.130 - 18 Q CB 33.020 - 18 Q HA 4.230 - 18 Q N 117.920 - 19 A C 173.900 - 19 A CA 51.470 - 19 A CB 25.760 - 19 A HA 5.250 - 19 A N 120.780 - 20 A C 174.600 - 20 A CA 51.780 - 20 A CB 23.420 - 20 A HA 5.100 - 20 A N 117.230 - 21 I C 174.200 - 21 I CA 61.250 - 21 I CB 41.140 - 21 I HA 4.780 - 21 I N 117.280 - 22 L C 176.100 - 22 L CA 52.000 - 22 L CB 44.750 - 22 L HA 4.740 - 22 L N 128.330 - 23 G C 175.500 - 23 G CA 44.360 - 23 G HA2 3.540 - 23 G HA3 3.530 - 23 G N 102.910 - 24 L C 176.400 - 24 L CA 56.480 - 24 L CB 40.120 - 24 L HA 3.870 - 24 L N 116.540 - 25 D C 177.000 - 25 D CA 52.830 - 25 D CB 40.280 - 25 D HA 4.380 - 25 D N 114.040 - 26 G C 172.700 - 26 G CA 44.930 - 26 G HA2 4.050 - 26 G HA3 3.100 - 26 G N 107.190 - 27 N C 175.200 - 27 N CA 53.420 - 27 N CB 39.420 - 27 N HA 4.670 - 27 N N 117.160 - 28 T C 175.100 - 28 T CA 65.380 - 28 T CB 70.430 - 28 T HA 4.090 - 28 T N 118.420 - 29 W C 176.900 - 29 W CA 56.210 - 29 W CB 29.810 - 29 W HA 5.030 - 29 W N 129.790 - 30 A C 175.100 - 30 A CA 52.310 - 30 A CB 22.840 - 30 A HA 4.730 - 30 A N 119.450 - 31 T C 173.000 - 31 T CA 60.580 - 31 T CB 71.680 - 31 T HA 5.550 - 31 T N 114.870 - 32 S C 174.300 - 32 S CA 58.940 - 32 S CB 64.410 - 32 S HA 4.610 - 32 S N 125.770 - 33 A CA 54.270 - 33 A CB 18.200 - 33 A HA 4.230 - 33 A N 123.710 - 34 G C 173.100 - 34 G CA 45.890 - 34 G HA2 4.210 - 34 G HA3 3.780 - 34 G N 112.370 - 35 F C 174.100 - 35 F CA 55.850 - 35 F CB 40.330 - 35 F HA 4.920 - 35 F N 122.840 - 36 A C 174.700 - 36 A CA 51.010 - 36 A CB 19.770 - 36 A HA 4.540 - 36 A N 132.460 - 37 V C 177.600 - 37 V CA 61.850 - 37 V CB 32.210 - 37 V HA 3.900 - 37 V N 125.010 - 39 P C 178.900 - 39 P CA 65.940 - 39 P CB 31.370 - 39 P HA 4.310 - 40 A C 181.400 - 40 A CA 55.370 - 40 A CB 18.520 - 40 A HA 4.130 - 40 A N 117.920 - 41 Q C 181.000 - 41 Q CA 58.350 - 41 Q CB 28.110 - 41 Q HA 4.110 - 41 Q N 119.160 - 42 G C 175.200 - 42 G CA 47.750 - 42 G HA2 4.100 - 42 G HA3 3.460 - 42 G N 108.250 - 43 Q C 179.100 - 43 Q CA 59.210 - 43 Q HA 3.880 - 43 Q N 121.810 - 44 T C 176.400 - 44 T CA 67.320 - 44 T CB 68.610 - 44 T HA 3.820 - 44 T N 118.570 - 45 L C 176.600 - 45 L CA 57.930 - 45 L CB 42.160 - 45 L HA 3.590 - 45 L N 121.950 - 46 A C 181.500 - 46 A CA 55.750 - 46 A CB 18.390 - 46 A HA 4.050 - 46 A N 117.630 - 47 S C 176.700 - 47 S CB 63.270 - 47 S HA 4.260 - 47 S N 111.150 - 48 A C 178.500 - 48 A CA 53.350 - 48 A CB 18.930 - 48 A HA 4.150 - 48 A N 125.200 - 49 F C 176.200 - 49 F CA 62.270 - 49 F CB 38.980 - 49 F HA 4.030 - 49 F N 113.380 - 50 N C 175.400 - 50 N CA 54.090 - 50 N CB 39.830 - 50 N HA 4.850 - 50 N N 114.230 - 51 N C 174.300 - 51 N CA 53.550 - 51 N CB 38.640 - 51 N HA 4.650 - 51 N N 115.910 - 55 I C 181.200 - 55 I CA 62.930 - 55 I CB 38.650 - 55 I HA 4.730 - 55 I N 109.820 - 56 R C 181.400 - 56 R CA 61.000 - 56 R CB 29.950 - 56 R HA 3.920 - 56 R N 128.470 - 57 A CA 54.330 - 57 A CB 19.290 - 57 A HA 4.420 - 57 A N 118.690 - 58 S C 175.800 - 58 S CB 65.190 - 58 S HA 4.620 - 58 S N 110.320 - 59 G C 172.000 - 59 G CA 45.740 - 59 G HA2 4.520 - 59 G HA3 4.080 - 59 G N 111.230 - 60 F C 171.800 - 60 F CA 56.280 - 60 F CB 39.640 - 60 F HA 4.900 - 60 F N 113.150 - 61 D C 176.900 - 61 D CA 52.940 - 61 D CB 43.820 - 61 D HA 5.770 - 61 D N 120.310 - 62 L C 177.300 - 62 L CA 55.150 - 62 L CB 46.280 - 62 L HA 4.350 - 62 L N 118.540 - 65 V C 172.500 - 65 V CA 61.740 - 65 V CB 34.490 - 65 V HA 3.930 - 65 V N 121.880 - 66 H C 173.100 - 66 H CA 55.050 - 66 H CB 29.670 - 66 H HA 4.820 - 66 H N 123.560 - 67 Y C 174.700 - 67 Y CA 57.430 - 67 Y CB 39.820 - 67 Y HA 4.100 - 67 Y N 125.700 - 68 V C 176.800 - 68 V CA 61.240 - 68 V CB 33.270 - 68 V HA 4.150 - 68 V N 116.260 - 69 T C 174.500 - 69 T CA 64.390 - 69 T CB 68.020 - 69 T HA 4.260 - 69 T N 123.710 - 70 L C 176.400 - 70 L CA 55.510 - 70 L CB 44.480 - 70 L HA 4.540 - 70 L N 130.030 - 71 R C 173.400 - 71 R CA 55.180 - 71 R CB 33.230 - 71 R HA 4.400 - 71 R N 117.910 - 72 A C 174.500 - 72 A CA 52.550 - 72 A CB 20.880 - 72 A HA 5.020 - 72 A N 126.540 - 73 D C 174.300 - 73 D CA 53.520 - 73 D CB 41.490 - 73 D HA 4.640 - 73 D N 124.230 - 74 D C 175.900 - 74 D CA 55.590 - 74 D CB 40.390 - 74 D HA 4.890 - 74 D N 113.110 - 75 R C 173.500 - 75 R CA 57.180 - 75 R CB 33.030 - 75 R HA 4.540 - 75 R N 120.480 - 76 S C 173.000 - 76 S CA 58.330 - 76 S CB 65.220 - 76 S HA 5.720 - 76 S N 114.230 - 77 I C 176.400 - 77 I CA 61.130 - 77 I CB 40.420 - 77 I HA 4.670 - 77 I N 122.590 - 78 Y C 176.400 - 78 Y CA 52.860 - 78 Y CB 39.750 - 78 Y HA 5.930 - 78 Y N 126.520 - 79 G C 173.100 - 79 G CA 44.200 - 79 G HA2 5.750 - 79 G HA3 3.330 - 79 G N 109.060 - 80 K C 174.700 - 80 K CA 55.640 - 80 K CB 38.400 - 80 K HA 5.200 - 80 K N 123.060 - 84 A C 176.800 - 84 A CA 50.150 - 84 A HA 4.460 - 84 A N 123.110 - 85 G CA 47.530 - 85 G HA2 3.990 - 85 G HA3 3.740 - 85 G N 105.230 - 86 V C 171.200 - 86 V CA 58.930 - 86 V CB 34.300 - 86 V HA 4.970 - 86 V N 114.830 - 87 I C 174.600 - 87 I CA 58.410 - 87 I CB 38.640 - 87 I HA 4.300 - 87 I N 129.420 - 88 T C 173.700 - 88 T CA 59.560 - 88 T CB 70.560 - 88 T HA 6.130 - 88 T N 120.580 - 89 V C 173.400 - 89 V CA 60.410 - 89 V CB 37.480 - 89 V HA 5.190 - 89 V N 122.180 - 90 K C 176.900 - 90 K CA 55.240 - 90 K CB 33.700 - 90 K HA 4.560 - 90 K N 129.130 - 91 T C 174.100 - 91 T CA 60.620 - 91 T CB 66.020 - 91 T HA 4.500 - 91 T N 118.230 - 92 S C 176.900 - 92 S CA 62.610 - 92 S CB 62.600 - 92 S HA 4.350 - 92 S N 115.340 - 93 K C 174.200 - 93 K CA 55.470 - 93 K CB 35.980 - 93 K HA 4.540 - 93 K N 114.880 - 94 S C 183.000 - 94 S CA 57.160 - 94 S HA 4.700 - 94 S N 116.240 - 95 I C 174.800 - 95 I CA 60.460 - 95 I CB 42.090 - 95 I HA 4.410 - 95 I N 117.510 - 96 L C 176.100 - 96 L CA 54.110 - 96 L CB 44.190 - 96 L HA 4.690 - 96 L N 125.980 - 97 V C 175.000 - 97 V CA 61.370 - 97 V CB 34.990 - 97 V HA 4.600 - 97 V N 120.070 - 98 G C 171.100 - 98 G CA 45.670 - 98 G HA2 4.970 - 98 G HA3 3.240 - 98 G N 111.470 - 99 V C 174.400 - 99 V CA 61.940 - 99 V CB 34.010 - 99 V HA 4.380 - 99 V N 127.740 - 100 Y C 173.600 - 100 Y CA 55.750 - 100 Y CB 41.610 - 100 Y HA 5.170 - 100 Y N 121.650 - 108 T C 175.900 - 108 T CA 65.720 - 108 T CB 68.540 - 108 T HA 3.980 - 108 T N 119.930 - 109 A C 178.800 - 109 A CA 55.450 - 109 A CB 19.050 - 109 A HA 3.920 - 109 A N 124.040 - 110 A C 178.700 - 110 A CA 55.480 - 110 A CB 17.770 - 110 A HA 3.790 - 110 A N 116.810 - 111 N CA 56.830 - 111 N CB 39.140 - 111 N HA 4.340 - 111 N N 113.130 - 112 V C 178.500 - 112 V CA 66.700 - 112 V CB 32.120 - 112 V HA 3.790 - 112 V N 115.910 - 113 V C 177.800 - 113 V CA 67.200 - 113 V CB 32.210 - 113 V HA 3.450 - 113 V N 120.340 - 114 E C 179.100 - 114 E CA 60.060 - 114 E CB 28.900 - 114 E HA 3.960 - 114 E N 117.460 - 115 K C 180.500 - 115 K CA 59.150 - 115 K CB 31.990 - 115 K HA 4.200 - 115 K N 116.370 - 116 L C 178.500 - 116 L CA 57.540 - 116 L CB 40.260 - 116 L HA 4.420 - 116 L N 122.110 - 117 A C 178.900 - 117 A CA 55.990 - 117 A CB 18.500 - 117 A HA 3.810 - 117 A N 121.820 - 118 D C 179.600 - 118 D CA 58.100 - 118 D CB 40.680 - 118 D HA 4.420 - 118 D N 116.540 - 119 Y C 178.300 - 119 Y CA 61.240 - 119 Y CB 38.000 - 119 Y HA 4.290 - 119 Y N 121.880 - 120 L C 180.200 - 120 L CA 58.510 - 120 L CB 41.560 - 120 L HA 3.890 - 120 L N 120.660 - 121 I C 181.900 - 121 I CA 65.210 - 121 I CB 38.800 - 121 I HA 4.250 - 121 I N 122.470 - 122 G C 175.000 - 122 G CA 46.840 - 122 G HA2 4.000 - 122 G HA3 3.990 - 122 G N 108.090 - 123 Q C 175.400 - 123 Q CA 54.910 - 123 Q CB 30.410 - 123 Q HA 4.270 - 123 Q N 116.660 - 124 G C 173.900 - 124 G CA 45.420 - 124 G HA2 4.020 - 124 G HA3 3.720 - 124 G N 106.630 - 125 F CA 58.800 - 125 F CB 41.780 - 125 F HA 4.630 - 125 F N 125.020 - -S2 -3 0.872570075818 Q -4 0.875549256157 T -5 0.887857048178 Y -6 0.896142619222 V -7 0.899709619931 D -8 0.872925542016 T -9 0.861014210002 N -10 0.840464130584 L -11 0.842262423884 V -12 0.793397276226 G -13 0.766107381185 T -14 0.765670312428 G -15 0.806534042755 A -16 0.848836122618 V -17 0.862244318608 T -18 0.88482334052 Q -19 0.901616048163 A -20 0.909999298166 A -21 0.891159355588 I -22 0.873582399561 L -23 0.851957393616 G -24 0.838107667625 L -25 0.79571546681 D -26 0.776730554957 G -27 0.76134683565 N -28 0.800520494134 T -29 0.839198312915 W -30 0.878499381301 A -31 0.867307829627 T -32 0.803028732173 S -33 0.77076004457 A -34 0.770062436529 G -35 0.813102324965 F -36 0.83673812318 A -37 0.839225955504 V -39 0.865134447981 P -40 0.879728047738 A -41 0.879911794184 Q -42 0.882561453341 G -43 0.891963483215 Q -44 0.905012102673 T -45 0.901693645786 L -46 0.880513787967 A -47 0.855390473267 S -48 0.831426708698 A -49 0.816342367224 F -50 0.725336525828 N -51 0.695879769518 N -55 0.926458034527 I -56 0.915434108854 R -57 0.875158279569 A -58 0.849584492209 S -59 0.844731148724 G -60 0.8584096721 F -61 0.84602084593 D -62 0.795426567567 L -65 0.777053788656 V -66 0.750270121491 H -67 0.76085649239 Y -68 0.760473274383 V -69 0.788963054363 T -70 0.799363283968 L -71 0.819150475709 R -72 0.827794976479 A -73 0.818654720126 D -74 0.827455130719 D -75 0.829560864032 R -76 0.861996658354 S -77 0.875911461025 I -78 0.905007745538 Y -79 0.908526152912 G -80 0.908239308135 K -84 0.874564610059 A -85 0.887943128431 G -86 0.913634589724 V -87 0.919241488247 I -88 0.919693355135 T -89 0.893091724681 V -90 0.855326999069 K -91 0.839763731625 T -92 0.855757494653 S -93 0.885349706977 K -94 0.892940107413 S -95 0.863324336034 I -96 0.851385777463 L -97 0.849111678966 V -98 0.873104630205 G -99 0.884891954914 V -100 0.896683004055 Y -108 0.901074443881 T -109 0.893205023202 A -110 0.8934797628 A -111 0.898568142118 N -112 0.908654216392 V -113 0.914328518952 V -114 0.908581194847 E -115 0.892665737287 K -116 0.884857955927 L -117 0.888083271446 A -118 0.899883236788 D -119 0.90075664319 Y -120 0.89035614404 L -121 0.862674556022 I -122 0.77215017474 G -123 0.68771418565 Q -124 0.606668793523 G -125 0.584907290406 F - -pH -5.00 diff --git a/train_model/shifts/ptp1b.tab b/train_model/shifts/ptp1b.tab deleted file mode 100644 index 6ded361..0000000 --- a/train_model/shifts/ptp1b.tab +++ /dev/null @@ -1,1179 +0,0 @@ -REMARK SHIFT outlier: 261 I CA, SPARTA prediction error 5.9217 ppm - -DATA SEQUENCE MEMEKEFEQI DKSGSWAAIY QDIRHEASDF PCRVAKLPKN KNRNRYRDVS -DATA SEQUENCE PFDHSRIKLH QEDNDYINAS LIKMEEAQRS YILTQGPLPN TCGHFWEMVW -DATA SEQUENCE EQKSRGVVML NRVMEKGSLK CAQYWPQKEE KEMIFEDTNL KLTLISEDIK -DATA SEQUENCE SYYTVRQLEL ENLTTQETRE ILHFHYTTWP DFGVPESPAS FLNFLFKVRE -DATA SEQUENCE SGSLSPEHGP VVVHCSAGIG RSGTFCLADT CLLLMDKRKD PSSVDIKKVL -DATA SEQUENCE LEMRKFRMGL IQTADQLRFS YLAVIEGAKF IMGDSSVQDQ WKELSHED - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %-4s %8.2f - - 1 M C 178.24 - 1 M CA 58.31 - 1 M CB 31.98 - 3 M N 122.72 - 3 M H 9.05 - 3 M C 178.16 - 3 M CA 60.08 - 3 M CB 33.23 - 4 E N 119.55 - 4 E H 8.79 - 4 E C 178.70 - 4 E CA 60.01 - 4 E CB 29.52 - 5 K N 120.83 - 5 K H 7.51 - 5 K C 179.39 - 5 K CA 58.62 - 5 K CB 31.59 - 6 E N 122.97 - 6 E H 8.49 - 6 E C 177.84 - 6 E CA 59.72 - 6 E CB 29.50 - 7 F N 119.61 - 7 F H 8.74 - 7 F C 176.49 - 7 F CA 62.26 - 7 F CB 39.80 - 8 E N 118.40 - 8 E H 8.15 - 8 E C 176.51 - 8 E CA 59.38 - 8 E CB 29.48 - 9 Q N 119.38 - 9 Q H 7.94 - 9 Q C 179.23 - 9 Q CA 58.84 - 9 Q CB 27.91 - 10 I N 123.43 - 10 I H 8.25 - 10 I C 178.34 - 10 I CA 64.78 - 10 I CB 37.53 - 11 D N 120.32 - 11 D H 8.58 - 11 D C 180.35 - 11 D CA 57.52 - 11 D CB 41.95 - 12 K N 118.59 - 12 K H 8.49 - 12 K C 178.41 - 12 K CA 58.80 - 12 K CB 31.82 - 13 S N 112.12 - 13 S H 7.64 - 13 S C 174.05 - 13 S CA 58.66 - 13 S CB 64.02 - 14 G N 113.75 - 14 G H 7.97 - 14 G C 176.97 - 14 G CA 46.91 - 15 S N 112.26 - 15 S H 7.90 - 15 S C 174.00 - 15 S CA 58.70 - 15 S CB 63.28 - 16 W N 122.44 - 16 W H 7.26 - 16 W C 177.68 - 16 W CA 60.45 - 16 W CB 28.84 - 17 A N 120.23 - 17 A H 8.85 - 17 A C 180.15 - 17 A CA 55.55 - 17 A CB 17.43 - 18 A N 123.52 - 18 A H 7.83 - 18 A C 180.19 - 18 A CA 55.12 - 18 A CB 17.70 - 19 I N 119.98 - 19 I H 8.05 - 19 I C 178.74 - 19 I CA 63.34 - 19 I CB 36.94 - 20 Y N 120.95 - 20 Y H 8.76 - 20 Y C 177.06 - 20 Y CA 62.01 - 20 Y CB 38.52 - 21 Q N 119.05 - 21 Q H 8.31 - 21 Q C 177.97 - 21 Q CA 58.60 - 21 Q CB 27.43 - 22 D N 121.34 - 22 D H 7.95 - 22 D C 178.92 - 22 D CA 57.73 - 22 D CB 39.80 - 23 I N 121.17 - 23 I H 7.76 - 23 I C 177.24 - 23 I CA 64.97 - 23 I CB 36.88 - 24 R N 118.24 - 24 R H 7.83 - 24 R C 179.34 - 24 R CA 59.85 - 24 R CB 29.50 - 25 H N 117.70 - 25 H H 8.29 - 25 H C 176.68 - 25 H CA 58.31 - 25 H CB 30.20 - 26 E N 118.47 - 26 E H 7.97 - 26 E C 176.59 - 26 E CA 56.48 - 26 E CB 30.52 - 27 A N 124.00 - 27 A H 7.58 - 27 A C 177.40 - 27 A CA 52.88 - 27 A CB 18.98 - 28 S N 118.09 - 28 S H 8.12 - 28 S C 172.53 - 28 S CA 59.42 - 28 S CB 64.70 - 29 D N 123.19 - 29 D H 8.23 - 29 D C 173.61 - 29 D CA 53.65 - 29 D CB 43.31 - 30 F N 120.32 - 30 F H 6.80 - 30 F C 173.10 - 30 F CA 55.30 - 30 F CB 40.80 - 31 P C 177.07 - 31 P CA 64.28 - 31 P CB 32.42 - 32 C N 126.90 - 32 C H 9.28 - 32 C C 174.49 - 32 C CA 56.52 - 32 C CB 28.77 - 33 R N 122.51 - 33 R H 9.60 - 33 R C 180.97 - 33 R CA 59.80 - 33 R CB 30.20 - 34 V N 122.57 - 34 V H 9.83 - 34 V C 179.54 - 34 V CA 67.08 - 34 V CB 30.61 - 35 A N 122.35 - 35 A H 8.60 - 35 A C 178.13 - 35 A CA 54.69 - 35 A CB 20.70 - 36 K N 111.52 - 36 K H 6.90 - 36 K C 176.78 - 36 K CA 55.05 - 36 K CB 32.26 - 37 L N 124.48 - 37 L H 7.62 - 37 L C 177.94 - 37 L CA 54.09 - 37 L CB 40.59 - 39 K C 176.00 - 39 K CA 57.83 - 39 K CB 30.73 - 40 N N 117.59 - 40 N H 7.87 - 40 N C 176.71 - 40 N CA 52.97 - 40 N CB 39.23 - 41 K N 124.37 - 41 K H 7.50 - 41 K C 179.23 - 41 K CA 60.78 - 41 K CB 32.26 - 42 N C 175.55 - 42 N CA 53.06 - 42 N CB 36.72 - 43 R N 116.25 - 43 R H 7.99 - 43 R C 176.21 - 43 R CA 56.24 - 43 R CB 31.00 - 44 N N 120.83 - 44 N H 7.65 - 44 N C 172.93 - 44 N CA 52.62 - 44 N CB 40.88 - 45 R N 127.31 - 45 R H 9.34 - 45 R C 174.82 - 45 R CA 59.05 - 45 R CB 30.41 - 46 Y N 117.67 - 46 Y H 9.67 - 46 Y C 177.20 - 46 Y CA 55.24 - 46 Y CB 40.92 - 47 R N 122.28 - 47 R H 9.24 - 47 R C 175.68 - 47 R CA 57.31 - 47 R CB 29.93 - 48 D N 115.81 - 48 D H 9.34 - 48 D C 175.24 - 48 D CA 52.47 - 48 D CB 39.88 - 49 V N 119.04 - 49 V H 6.88 - 49 V C 175.41 - 49 V CA 62.65 - 49 V CB 33.26 - 50 S N 123.48 - 50 S H 7.79 - 50 S C 170.50 - 50 S CA 55.77 - 50 S CB 64.95 - 51 P C 175.75 - 51 P CA 61.84 - 51 P CB 31.80 - 52 F N 124.97 - 52 F H 7.17 - 52 F C 178.15 - 52 F CA 55.53 - 52 F CB 39.02 - 53 D N 125.27 - 53 D H 9.46 - 53 D C 180.19 - 53 D CA 58.99 - 53 D CB 40.55 - 54 H N 116.18 - 54 H H 9.14 - 54 H C 175.81 - 54 H CA 59.27 - 54 H CB 30.20 - 55 S N 109.03 - 55 S H 6.48 - 55 S C 174.11 - 55 S CA 55.62 - 55 S CB 63.60 - 56 R N 123.83 - 56 R H 7.36 - 56 R C 175.57 - 56 R CA 55.76 - 56 R CB 28.16 - 57 I N 123.09 - 57 I H 7.32 - 57 I C 175.08 - 57 I CA 57.30 - 57 I CB 35.94 - 58 K N 127.83 - 58 K H 8.60 - 58 K C 177.75 - 58 K CA 55.09 - 58 K CB 32.66 - 59 L N 126.10 - 59 L H 9.39 - 59 L C 178.97 - 59 L CA 54.09 - 59 L CB 41.95 - 65 D N 126.72 - 65 D H 8.27 - 65 D C 178.37 - 65 D CA 53.20 - 65 D CB 41.67 - 66 Y N 119.41 - 66 Y H 8.14 - 66 Y C 174.98 - 66 Y CA 61.02 - 66 Y CB 38.98 - 67 I N 126.01 - 67 I H 7.79 - 67 I C 172.77 - 67 I CA 58.84 - 67 I CB 41.52 - 68 N N 126.32 - 68 N H 8.27 - 68 N C 172.99 - 68 N CA 52.58 - 68 N CB 36.02 - 69 A N 129.58 - 69 A H 7.86 - 69 A C 175.43 - 69 A CA 51.78 - 69 A CB 22.80 - 70 S N 117.68 - 70 S H 9.21 - 70 S C 170.86 - 70 S CA 57.62 - 70 S CB 67.06 - 71 L N 127.40 - 71 L H 9.09 - 71 L C 175.03 - 71 L CA 54.06 - 71 L CB 41.84 - 72 I N 129.49 - 72 I H 9.62 - 72 I C 173.81 - 72 I CA 60.48 - 72 I CB 36.72 - 73 K C 174.05 - 73 K CA 55.05 - 73 K CB 33.19 - 74 M N 124.89 - 74 M H 8.31 - 74 M C 176.93 - 74 M CA 52.27 - 74 M CB 29.16 - 75 E N 126.95 - 75 E H 8.53 - 75 E C 179.22 - 75 E CA 60.38 - 75 E CB 29.36 - 76 E C 177.84 - 76 E CA 59.06 - 76 E CB 28.75 - 77 A N 118.28 - 77 A H 7.60 - 77 A C 174.78 - 77 A CA 52.80 - 77 A CB 18.80 - 78 Q N 112.12 - 78 Q H 7.82 - 78 Q C 174.31 - 78 Q CA 56.33 - 78 Q CB 25.98 - 79 R N 119.07 - 79 R H 7.38 - 79 R C 173.75 - 79 R CA 55.33 - 79 R CB 34.16 - 80 S N 120.26 - 80 S H 7.88 - 80 S C 170.40 - 80 S CA 56.55 - 80 S CB 66.22 - 81 Y N 117.75 - 81 Y H 8.69 - 81 Y C 174.97 - 81 Y CA 55.30 - 81 Y CB 43.52 - 82 I N 123.72 - 82 I H 9.50 - 82 I C 174.02 - 82 I CA 60.48 - 82 I CB 38.70 - 83 L N 129.82 - 83 L H 8.78 - 83 L C 176.86 - 83 L CA 54.16 - 83 L CB 43.67 - 84 T N 116.69 - 84 T H 8.64 - 84 T C 169.61 - 84 T CA 57.67 - 84 T CB 71.75 - 85 Q N 116.97 - 85 Q H 6.48 - 85 Q C 175.03 - 85 Q CA 52.49 - 85 Q CB 28.41 - 86 G N 113.53 - 86 G H 9.04 - 86 G C 173.31 - 86 G CA 45.09 - 87 P C 175.59 - 87 P CA 63.95 - 87 P CB 31.98 - 88 L N 123.90 - 88 L H 7.97 - 88 L C 176.58 - 88 L CA 53.23 - 88 L CB 41.94 - 89 P C 177.04 - 89 P CA 66.17 - 89 P CB 31.04 - 90 N N 107.63 - 90 N H 8.69 - 90 N C 176.27 - 90 N CA 53.97 - 90 N CB 37.16 - 91 T N 112.48 - 91 T H 8.22 - 91 T C 174.65 - 91 T CA 60.73 - 91 T CB 69.42 - 92 C N 122.10 - 92 C H 7.68 - 92 C C 175.71 - 92 C CA 64.11 - 92 C CB 28.20 - 93 G N 109.30 - 93 G H 8.43 - 93 G C 178.06 - 93 G CA 47.73 - 94 H N 124.55 - 94 H H 7.58 - 94 H C 176.56 - 94 H CA 57.03 - 94 H CB 32.38 - 95 F N 120.16 - 95 F H 8.39 - 95 F C 175.71 - 95 F CA 62.13 - 95 F CB 38.02 - 96 W N 118.58 - 96 W H 8.41 - 96 W C 177.37 - 96 W CA 55.06 - 96 W CB 30.18 - 104 S C 172.73 - 104 S CA 61.40 - 104 S CB 63.55 - 105 R N 124.18 - 105 R H 9.58 - 105 R C 174.21 - 105 R CA 55.02 - 105 R CB 31.89 - 106 G N 103.50 - 106 G H 7.41 - 106 G CA 43.72 - 121 C C 172.28 - 121 C CA 58.98 - 122 A N 127.65 - 122 A H 8.04 - 122 A C 176.41 - 122 A CA 52.17 - 122 A CB 18.80 - 123 Q N 121.45 - 123 Q H 8.56 - 123 Q C 174.53 - 123 Q CA 55.51 - 123 Q CB 26.32 - 124 Y N 122.94 - 124 Y H 6.75 - 124 Y C 171.12 - 124 Y CA 56.49 - 125 W N 120.90 - 125 W H 6.71 - 125 W C 171.93 - 125 W CA 55.45 - 125 W CB 31.02 - 132 E C 175.04 - 132 E CA 54.15 - 132 E CB 32.92 - 133 M N 121.84 - 133 M H 9.02 - 133 M C 172.71 - 133 M CA 55.28 - 133 M CB 38.24 - 134 I N 122.89 - 134 I H 8.33 - 134 I C 174.87 - 134 I CA 60.06 - 134 I CB 39.77 - 135 F N 128.58 - 135 F H 9.07 - 135 F C 176.00 - 135 F CA 56.72 - 135 F CB 37.66 - 136 E N 124.95 - 136 E H 9.13 - 136 E C 177.57 - 136 E CA 59.20 - 136 E CB 29.55 - 137 D N 117.19 - 137 D H 9.23 - 137 D C 178.31 - 137 D CA 55.90 - 137 D CB 38.45 - 138 T N 108.85 - 138 T H 7.61 - 138 T C 173.84 - 138 T CA 60.56 - 138 T CB 68.78 - 139 N N 121.87 - 139 N H 8.13 - 139 N C 172.89 - 139 N CA 53.73 - 139 N CB 37.73 - 140 L N 117.86 - 140 L H 7.57 - 140 L C 173.98 - 140 L CA 53.63 - 141 K C 173.00 - 141 K CA 54.35 - 142 L N 130.41 - 142 L H 9.30 - 142 L CA 52.60 - 143 T C 174.14 - 143 T CA 61.45 - 143 T CB 71.20 - 144 L N 128.67 - 144 L H 9.12 - 144 L C 174.41 - 144 L CA 55.38 - 144 L CB 42.56 - 145 I N 130.35 - 145 I H 9.05 - 145 I C 176.81 - 145 I CA 61.16 - 145 I CB 36.34 - 146 S N 112.15 - 146 S H 7.97 - 146 S C 172.05 - 146 S CA 57.90 - 146 S CB 65.42 - 147 E N 120.99 - 147 E H 8.75 - 147 E C 173.23 - 147 E CA 55.91 - 147 E CB 34.13 - 148 D N 127.67 - 148 D H 9.02 - 148 D C 174.37 - 148 D CA 53.34 - 148 D CB 41.95 - 149 I N 127.76 - 149 I H 8.70 - 149 I C 176.05 - 149 I CA 62.20 - 149 I CB 38.58 - 150 K N 129.72 - 150 K H 8.35 - 150 K C 177.63 - 150 K CA 53.52 - 150 K CB 32.12 - 152 Y C 172.91 - 152 Y CA 55.41 - 152 Y CB 38.23 - 153 Y N 115.62 - 153 Y H 6.61 - 153 Y C 172.54 - 153 Y CA 56.16 - 153 Y CB 39.55 - 154 T N 117.70 - 154 T H 9.50 - 154 T C 172.95 - 154 T CA 61.12 - 154 T CB 73.45 - 155 V N 127.53 - 155 V H 8.94 - 155 V C 175.55 - 155 V CA 60.85 - 156 R C 174.25 - 156 R CA 54.37 - 157 Q N 121.71 - 157 Q H 8.31 - 157 Q CA 55.17 - 157 Q CB 32.56 - 161 E C 174.81 - 161 E CA 53.53 - 161 E CB 33.02 - 162 N N 125.08 - 162 N H 8.37 - 162 N C 175.85 - 162 N CA 51.88 - 162 N CB 37.67 - 166 Q N 117.44 - 166 Q H 8.53 - 166 Q C 174.88 - 166 Q CA 58.01 - 166 Q CB 25.95 - 167 E N 120.19 - 167 E H 7.59 - 167 E C 175.23 - 167 E CA 56.33 - 167 E CB 33.12 - 168 T N 114.44 - 168 T H 8.63 - 168 T C 174.44 - 168 T CA 59.69 - 168 T CB 71.86 - 176 Y C 176.68 - 176 Y CA 57.81 - 177 T N 116.84 - 177 T H 8.31 - 177 T C 176.44 - 177 T CA 63.60 - 177 T CB 68.97 - 178 T N 110.68 - 178 T H 7.03 - 178 T CA 60.22 - 180 P C 176.63 - 180 P CA 62.66 - 180 P CB 33.05 - 183 G N 108.93 - 183 G H 8.26 - 183 G C 173.83 - 183 G CA 43.52 - 184 V N 114.26 - 184 V H 8.53 - 184 V C 171.52 - 184 V CA 58.27 - 184 V CB 32.27 - 188 P C 177.17 - 188 P CA 65.83 - 188 P CB 30.68 - 189 A N 118.79 - 189 A H 8.27 - 189 A C 179.25 - 189 A CA 55.77 - 189 A CB 18.91 - 190 S N 115.36 - 190 S H 8.28 - 190 S C 177.63 - 190 S CA 61.52 - 191 F N 124.63 - 191 F H 7.62 - 191 F C 175.60 - 191 F CA 61.66 - 192 L N 121.71 - 192 L H 9.14 - 192 L C 177.98 - 192 L CA 57.40 - 192 L CB 39.97 - 193 N N 117.69 - 193 N H 8.59 - 193 N C 176.92 - 193 N CA 57.08 - 193 N CB 39.49 - 194 F N 118.37 - 194 F H 7.39 - 194 F C 178.24 - 194 F CA 61.62 - 194 F CB 36.34 - 195 L N 123.93 - 195 L H 7.85 - 195 L C 179.73 - 195 L CA 58.31 - 198 V C 181.36 - 198 V CA 65.92 - 198 V CB 30.16 - 199 R N 121.30 - 199 R H 8.62 - 199 R C 180.12 - 199 R CA 60.13 - 199 R CB 30.59 - 200 E N 121.28 - 200 E H 8.76 - 200 E C 177.45 - 200 E CA 58.62 - 200 E CB 29.23 - 201 S N 113.17 - 201 S H 7.53 - 201 S C 175.21 - 201 S CA 60.35 - 201 S CB 66.02 - 202 G N 110.88 - 202 G H 7.80 - 202 G C 175.97 - 202 G CA 46.06 - 203 S N 114.83 - 203 S H 8.00 - 203 S C 171.72 - 203 S CA 63.05 - 203 S CB 62.72 - 204 L N 117.15 - 204 L H 8.41 - 204 L C 176.60 - 204 L CA 53.84 - 204 L CB 40.10 - 205 S N 116.74 - 205 S H 7.47 - 205 S C 175.00 - 205 S CA 56.98 - 205 S CB 63.49 - 206 P C 176.72 - 206 P CA 64.64 - 206 P CB 31.21 - 207 E N 118.52 - 207 E H 8.39 - 207 E C 176.05 - 207 E CA 57.60 - 207 E CB 28.73 - 208 H N 120.08 - 208 H H 7.62 - 208 H C 175.23 - 208 H CA 54.28 - 208 H CB 33.77 - 209 G N 105.29 - 209 G H 7.46 - 209 G C 171.09 - 209 G CA 44.41 - 217 A C 178.14 - 217 A CA 51.52 - 218 G N 114.78 - 218 G H 9.24 - 218 G C 175.81 - 218 G CA 47.52 - 222 S C 176.46 - 222 S CA 64.33 - 223 G N 105.49 - 223 G H 6.48 - 223 G C 173.49 - 223 G CA 47.72 - 224 T N 121.16 - 224 T H 7.68 - 224 T C 173.52 - 224 T CA 67.83 - 225 F N 120.23 - 225 F H 8.39 - 225 F C 175.71 - 225 F CA 62.44 - 225 F CB 40.49 - 226 C N 115.80 - 226 C H 7.90 - 226 C C 176.13 - 226 C CA 63.41 - 226 C CB 26.88 - 227 L N 122.04 - 227 L H 8.58 - 227 L C 179.17 - 227 L CA 58.10 - 227 L CB 41.41 - 228 A N 120.22 - 228 A H 7.87 - 228 A C 178.56 - 228 A CA 55.34 - 228 A CB 17.39 - 229 D N 114.94 - 229 D H 7.57 - 229 D C 178.24 - 229 D CA 58.78 - 229 D CB 40.85 - 230 T N 115.98 - 230 T H 8.79 - 230 T C 176.80 - 230 T CA 68.56 - 230 T CB 66.12 - 231 C N 118.86 - 231 C H 8.61 - 231 C C 176.90 - 231 C CA 66.03 - 231 C CB 27.68 - 232 L N 119.00 - 232 L H 8.03 - 232 L C 180.40 - 232 L CA 58.03 - 232 L CB 41.02 - 233 L N 123.26 - 233 L H 8.08 - 233 L C 180.28 - 233 L CA 57.95 - 233 L CB 41.90 - 234 L N 120.04 - 234 L H 8.59 - 234 L C 178.90 - 234 L CA 57.90 - 234 L CB 41.95 - 235 M N 117.84 - 235 M H 8.05 - 235 M C 177.03 - 235 M CA 59.17 - 235 M CB 32.56 - 236 D N 117.96 - 236 D H 7.42 - 236 D C 177.53 - 236 D CA 56.26 - 236 D CB 42.42 - 237 K N 118.09 - 237 K H 8.12 - 237 K C 178.50 - 237 K CA 58.17 - 237 K CB 32.70 - 243 S N 115.83 - 243 S H 7.78 - 243 S C 174.27 - 243 S CA 59.24 - 243 S CB 64.70 - 244 V N 124.32 - 244 V H 7.42 - 244 V C 173.25 - 244 V CA 63.51 - 244 V CB 31.89 - 245 D N 130.33 - 245 D H 8.55 - 245 D C 175.80 - 245 D CA 51.81 - 245 D CB 41.40 - 246 I N 126.84 - 246 I H 8.65 - 246 I C 176.64 - 246 I CA 65.98 - 246 I CB 37.56 - 247 K N 118.25 - 247 K H 8.02 - 247 K C 177.87 - 247 K CA 60.49 - 247 K CB 30.55 - 248 K N 118.25 - 248 K H 7.36 - 248 K C 180.49 - 248 K CA 59.31 - 248 K CB 32.27 - 249 V N 122.45 - 249 V H 8.31 - 249 V C 177.87 - 249 V CA 66.42 - 249 V CB 31.02 - 250 L N 121.86 - 250 L H 8.56 - 250 L C 179.17 - 250 L CA 58.17 - 250 L CB 40.47 - 251 L N 119.52 - 251 L H 8.32 - 251 L C 179.66 - 251 L CA 58.31 - 251 L CB 41.03 - 252 E N 121.70 - 252 E H 8.06 - 252 E C 179.50 - 252 E CA 59.66 - 252 E CB 28.80 - 253 M N 120.19 - 253 M H 8.80 - 253 M C 179.31 - 253 M CA 60.88 - 253 M CB 33.91 - 254 R N 117.82 - 254 R H 8.69 - 254 R C 177.22 - 254 R CA 58.17 - 254 R CB 30.25 - 255 K N 119.78 - 255 K H 7.80 - 255 K C 176.21 - 255 K CA 59.15 - 255 K CB 31.59 - 256 F N 113.32 - 256 F H 8.38 - 256 F C 177.47 - 256 F CA 59.44 - 256 F CB 41.24 - 257 R N 121.26 - 257 R H 7.58 - 257 R C 171.49 - 257 R CA 57.01 - 257 R CB 32.23 - 258 M N 121.78 - 258 M H 8.26 - 258 M C 175.98 - 258 M CA 55.17 - 258 M CB 32.41 - 259 G N 101.19 - 259 G H 8.98 - 259 G C 174.20 - 259 G CA 46.85 - 260 L N 115.30 - 260 L H 6.50 - 260 L C 180.23 - 260 L CA 55.45 - 260 L CB 40.47 - 261 I N 117.02 - 261 I H 8.51 - 261 I C 176.61 - 261 I CB 32.92 - 262 Q N 127.58 - 262 Q H 8.88 - 262 Q C 174.44 - 262 Q CA 57.12 - 262 Q CB 34.02 - 263 T N 107.98 - 263 T H 7.07 - 263 T C 173.28 - 263 T CA 57.99 - 263 T CB 72.39 - 264 A N 124.28 - 264 A H 8.76 - 264 A C 178.72 - 264 A CA 54.45 - 264 A CB 17.39 - 265 D N 117.31 - 265 D H 7.92 - 265 D C 179.46 - 265 D CA 56.59 - 265 D CB 40.03 - 266 Q N 122.66 - 266 Q H 8.12 - 266 Q C 178.87 - 266 Q CA 59.23 - 266 Q CB 27.70 - 267 L N 123.45 - 267 L H 7.57 - 267 L C 177.64 - 267 L CA 58.33 - 267 L CB 40.95 - 268 R N 121.85 - 268 R H 8.14 - 268 R C 177.62 - 268 R CA 59.45 - 268 R CB 28.80 - 269 F N 118.63 - 269 F H 8.45 - 269 F C 175.79 - 269 F CA 62.12 - 269 F CB 39.45 - 270 S N 117.12 - 270 S H 8.26 - 270 S C 175.53 - 270 S CA 64.08 - 271 Y N 120.84 - 271 Y H 7.71 - 271 Y C 177.77 - 271 Y CA 62.20 - 271 Y CB 40.56 - 272 L N 118.50 - 272 L H 7.72 - 272 L C 179.35 - 272 L CA 57.66 - 272 L CB 41.41 - 273 A N 120.17 - 273 A H 8.71 - 273 A C 178.98 - 273 A CA 55.01 - 273 A CB 17.23 - 274 V N 119.49 - 274 V H 7.97 - 274 V C 177.23 - 274 V CA 66.69 - 274 V CB 30.52 - 275 I N 121.28 - 275 I H 8.59 - 275 I C 178.57 - 275 I CA 65.95 - 275 I CB 38.02 - 276 E N 118.90 - 276 E H 8.14 - 276 E C 179.68 - 276 E CA 58.70 - 276 E CB 28.41 - 277 G N 109.50 - 277 G H 8.91 - 277 G C 175.75 - 277 G CA 47.62 - 278 A N 125.41 - 278 A H 8.73 - 278 A C 179.22 - 278 A CA 54.88 - 278 A CB 18.12 - -S2 -1 0.892258060558 M -3 0.906645578241 M -4 0.911053557114 E -5 0.906908913943 K -6 0.897000499658 E -7 0.889068073896 F -8 0.886388448633 E -9 0.900708305594 Q -10 0.911518608093 I -11 0.91421762839 D -12 0.879015722316 K -13 0.825248888015 S -14 0.808725932033 G -15 0.823185261239 S -16 0.873370060129 W -17 0.893981215421 A -18 0.897539313846 A -19 0.890912541268 I -20 0.895281986999 Y -21 0.904109752268 Q -22 0.916674971021 D -23 0.914678097561 I -24 0.906278285937 R -25 0.860233239969 H -26 0.791932855281 E -27 0.75960185898 A -28 0.765059002773 S -29 0.79582434297 D -30 0.803865687397 F -31 0.82599297805 P -32 0.868039861568 C -33 0.914650965751 R -34 0.921613721244 V -35 0.892792000593 A -36 0.86779594629 K -37 0.84494617507 L -39 0.825297694179 K -40 0.827635992116 N -41 0.841267898049 K -42 0.801690071159 N -43 0.794789733133 R -44 0.812257200734 N -45 0.858295934682 R -46 0.865245608176 Y -47 0.813003928626 R -48 0.78103263519 D -49 0.769084992488 V -50 0.808272586114 S -51 0.859611240891 P -52 0.90838775854 F -53 0.935022907542 D -54 0.921641664165 H -55 0.908668324364 S -56 0.885438211919 R -57 0.879017380726 I -58 0.856344404453 K -59 0.851995890857 L -65 0.886941280127 D -66 0.877190828471 Y -67 0.882757296239 I -68 0.882161988734 N -69 0.891751793196 A -70 0.895764470423 S -71 0.898473948738 L -72 0.899406347363 I -73 0.901040977278 K -74 0.907705006779 M -75 0.910031234279 E -76 0.900348900692 E -77 0.887594261645 A -78 0.884558337846 Q -79 0.894891110373 R -80 0.903977638016 S -81 0.895821546768 Y -82 0.89317815015 I -83 0.899444236662 L -84 0.917635437943 T -85 0.906528204206 Q -86 0.850840697829 G -87 0.792149917639 P -88 0.762378717801 L -89 0.762625901119 P -90 0.791450565805 N -91 0.825937608164 T -92 0.876222269876 C -93 0.901680663305 G -94 0.904266655639 H -95 0.884415514806 F -96 0.864038633895 W -104 0.894070079711 S -105 0.891205188294 R -106 0.890308155956 G -121 0.749082802136 C -122 0.773876619673 A -123 0.81863750547 Q -124 0.869618941585 Y -125 0.870599053827 W -132 0.870072534205 E -133 0.864412541594 M -134 0.846622171869 I -135 0.851808458287 F -136 0.864562421537 E -137 0.877275869022 D -138 0.872643392858 T -139 0.877142309976 N -140 0.894809732031 L -141 0.904738748322 K -142 0.892645006028 L -143 0.857291875247 T -144 0.842386719615 L -145 0.838753339966 I -146 0.850649525831 S -147 0.834146400007 E -148 0.815744106498 D -149 0.815760065803 I -150 0.847280038255 K -152 0.911882347455 Y -153 0.915139916411 Y -154 0.907089412624 T -155 0.895113043962 V -156 0.880794055597 R -157 0.861851798724 Q -161 0.852063817247 E -162 0.82642032892 N -166 0.849169467653 Q -167 0.83602500303 E -168 0.824714525055 T -176 0.657678396233 Y -177 0.747620635402 T -178 0.785741893903 T -180 0.722425558708 P -183 0.744502984362 G -184 0.846401149144 V -188 0.856604388874 P -189 0.871555079291 A -190 0.886838789411 S -191 0.890475943125 F -192 0.896883082853 L -193 0.907538143128 N -194 0.921378931836 F -195 0.927102505306 L -198 0.929114165831 V -199 0.910338919146 R -200 0.875222710819 E -201 0.863021007276 S -202 0.861721108101 G -203 0.87809478492 S -204 0.845381075464 L -205 0.799274311835 S -206 0.766815117008 P -207 0.779397329495 E -208 0.819892535383 H -209 0.853122269431 G -217 0.851151074732 A -218 0.880380796394 G -222 0.939183110374 S -223 0.925403532713 G -224 0.92022203166 T -225 0.911082568966 F -226 0.910613466693 C -227 0.910757567667 L -228 0.922227062544 A -229 0.937194459191 D -230 0.944703841687 T -231 0.939547584822 C -232 0.91773091987 L -233 0.892085749083 L -234 0.883455555676 L -235 0.885353526577 M -236 0.892069542528 D -237 0.865519334397 K -243 0.727269620854 S -244 0.805341492762 V -245 0.854844809561 D -246 0.894511178248 I -247 0.91233993657 K -248 0.91805172838 K -249 0.908955193406 V -250 0.903358238897 L -251 0.905687411778 L -252 0.910705425638 E -253 0.905088012998 M -254 0.877100984987 R -255 0.865511879408 K -256 0.848777766117 F -257 0.844467613067 R -258 0.826637832717 M -259 0.833297681095 G -260 0.849286685172 L -261 0.873952597519 I -262 0.884937798291 Q -263 0.898246709723 T -264 0.90398803798 A -265 0.911494586995 D -266 0.902724493042 Q -267 0.890369510549 L -268 0.884870949424 R -269 0.889547001838 F -270 0.903330274352 S -271 0.906393507293 Y -272 0.903077449839 L -273 0.899984980028 A -274 0.901870686263 V -275 0.906985107021 I -276 0.9025082064 E -277 0.88870621984 G -278 0.879070804611 A - -pH -5.00 diff --git a/train_model/shifts/rOnc.tab b/train_model/shifts/rOnc.tab deleted file mode 100644 index 40e7a2a..0000000 --- a/train_model/shifts/rOnc.tab +++ /dev/null @@ -1,675 +0,0 @@ - -DATA SEQUENCE MQDWLTFQKK HITNTRDVDc DNILSTNLFH cKDKNTFIYS RPEPVKAIcK -DATA SEQUENCE GIIASKNVLT TSEFYLSDcN VTSRPcKYKL KKSTNKFcVT cENQAPVHFV -DATA SEQUENCE GVGSc - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %-4s %8.2f - - 1 M HA 4.26 - 1 M C 172.30 - 1 M CA 54.90 - 1 M CB 32.90 - 4 W HA 5.58 - 4 W H 8.92 - 4 W C 178.10 - 4 W CA 58.00 - 4 W CB 31.30 - 4 W N 123.10 - 5 L HA 3.84 - 5 L H 8.06 - 5 L C 179.80 - 5 L CA 58.50 - 5 L CB 41.00 - 5 L N 120.70 - 6 T HA 3.82 - 6 T H 8.58 - 6 T C 175.80 - 6 T CA 67.10 - 6 T CB 67.80 - 6 T N 116.20 - 7 F HA 4.19 - 7 F H 8.47 - 7 F C 178.00 - 7 F CA 62.20 - 7 F CB 39.60 - 7 F N 123.30 - 8 Q HA 3.63 - 8 Q H 8.27 - 8 Q C 178.30 - 8 Q CA 59.40 - 8 Q CB 30.00 - 8 Q N 117.50 - 9 K HA 4.07 - 9 K H 7.51 - 9 K C 178.80 - 9 K CA 58.90 - 9 K CB 32.90 - 9 K N 117.70 - 10 K HA 4.21 - 10 K H 7.95 - 10 K C 176.50 - 10 K CA 57.50 - 10 K CB 34.40 - 10 K N 113.70 - 11 H HA 4.65 - 11 H H 7.76 - 11 H C 173.70 - 11 H CA 55.40 - 11 H CB 30.20 - 11 H N 107.40 - 12 I HA 5.21 - 12 I H 8.27 - 12 I C 174.90 - 12 I CA 60.80 - 12 I CB 37.40 - 12 I N 121.80 - 13 T HA 5.14 - 13 T H 8.58 - 13 T C 171.30 - 13 T CA 58.00 - 13 T CB 70.70 - 13 T N 120.40 - 16 R HA 3.65 - 16 R H 8.44 - 16 R C 178.50 - 16 R CA 57.70 - 16 R CB 29.40 - 16 R N 125.30 - 17 D HA 4.70 - 17 D H 7.87 - 17 D C 174.00 - 17 D CA 52.90 - 17 D CB 38.90 - 17 D N 121.80 - 18 V HA 3.26 - 18 V H 6.51 - 18 V C 175.30 - 18 V CA 62.40 - 18 V CB 32.50 - 18 V N 120.50 - 19 D HA 4.72 - 19 D H 8.49 - 19 D C 175.80 - 19 D CA 51.30 - 19 D CB 37.90 - 19 D N 126.30 - 20 C HA 3.65 - 20 C H 7.82 - 20 C C 174.90 - 20 C CA 57.90 - 20 C CB 40.50 - 20 C N 120.70 - 21 D HA 4.47 - 21 D H 8.65 - 21 D C 177.80 - 21 D CA 57.50 - 21 D CB 39.30 - 21 D N 117.50 - 22 N HA 4.75 - 22 N H 7.12 - 22 N C 176.40 - 22 N CA 54.60 - 22 N CB 39.40 - 22 N N 114.60 - 23 I HA 4.10 - 23 I H 7.72 - 23 I C 178.10 - 23 I CA 63.20 - 23 I CB 38.60 - 23 I N 118.60 - 24 L HA 3.91 - 24 L H 8.40 - 24 L C 176.30 - 24 L CA 56.60 - 24 L CB 38.20 - 24 L N 120.90 - 29 F HA 4.65 - 29 F H 6.95 - 29 F C 176.40 - 29 F CA 58.30 - 29 F CB 43.80 - 29 F N 112.00 - 30 H HA 4.44 - 30 H H 8.98 - 30 H C 173.80 - 30 H CA 56.30 - 30 H CB 27.20 - 30 H N 114.50 - 31 C HA 4.56 - 31 C H 9.07 - 31 C C 175.40 - 31 C CA 56.30 - 31 C CB 39.30 - 31 C N 109.30 - 32 K HA 4.44 - 32 K H 6.84 - 32 K C 176.20 - 32 K CA 56.60 - 32 K CB 32.70 - 32 K N 116.90 - 33 D HA 4.35 - 33 D H 8.59 - 33 D C 174.80 - 33 D CA 57.50 - 33 D CB 40.40 - 33 D N 121.70 - 34 K HA 5.54 - 34 K H 7.47 - 34 K C 175.70 - 34 K CA 54.60 - 34 K CB 36.00 - 34 K N 114.60 - 35 N HA 4.72 - 35 N H 8.01 - 35 N C 172.70 - 35 N CA 54.70 - 35 N CB 45.00 - 35 N N 116.20 - 36 T HA 4.65 - 36 T H 7.96 - 36 T C 172.30 - 36 T CA 62.40 - 36 T CB 68.90 - 36 T N 123.10 - 37 F HA 4.75 - 37 F H 9.24 - 37 F C 173.60 - 37 F CA 56.10 - 37 F CB 41.60 - 37 F N 125.40 - 38 I HA 4.40 - 38 I H 9.37 - 38 I C 175.50 - 38 I CA 60.50 - 38 I CB 40.70 - 38 I N 122.70 - 39 Y HA 5.54 - 39 Y H 8.93 - 39 Y C 173.40 - 39 Y CA 55.00 - 39 Y CB 37.40 - 39 Y N 129.20 - 40 S HA 4.47 - 40 S H 7.70 - 40 S C 174.00 - 40 S CA 56.90 - 40 S CB 64.90 - 40 S N 120.90 - 42 P HA 4.56 - 42 P C 178.40 - 42 P CA 65.80 - 42 P CB 32.40 - 43 E HA 4.30 - 43 E H 9.31 - 43 E C 176.90 - 43 E CA 63.30 - 43 E CB 25.70 - 43 E N 118.30 - 44 P HA 4.56 - 44 P C 178.30 - 44 P CA 65.00 - 44 P CB 31.30 - 45 V HA 4.00 - 45 V H 6.86 - 45 V C 176.60 - 45 V CA 64.70 - 45 V CB 31.60 - 45 V N 115.60 - 46 K HA 3.00 - 46 K H 8.41 - 46 K C 179.50 - 46 K CA 59.10 - 46 K CB 32.20 - 46 K N 121.20 - 47 A HA 4.00 - 47 A H 7.70 - 47 A C 179.00 - 47 A CA 53.90 - 47 A CB 18.30 - 47 A N 115.70 - 48 I HA 3.77 - 48 I H 7.36 - 48 I C 177.10 - 48 I CA 64.10 - 48 I CB 38.30 - 48 I N 119.30 - 49 C HA 4.79 - 49 C H 7.10 - 49 C C 174.30 - 49 C CA 51.30 - 49 C CB 36.30 - 49 C N 111.60 - 50 K HA 3.96 - 50 K H 7.25 - 50 K C 177.70 - 50 K CA 59.10 - 50 K CB 32.20 - 50 K N 123.60 - 51 G HA2 4.21 - 51 G H 9.10 - 51 G HA3 3.58 - 51 G C 173.40 - 51 G CA 45.20 - 51 G N 113.80 - 52 I HA 4.10 - 52 I H 7.76 - 52 I C 173.80 - 52 I CA 60.80 - 52 I CB 36.30 - 52 I N 122.10 - 53 I HA 3.91 - 53 I H 8.20 - 53 I C 176.60 - 53 I CA 63.20 - 53 I CB 37.50 - 53 I N 127.90 - 54 A HA 4.40 - 54 A H 7.71 - 54 A C 176.60 - 54 A CA 51.80 - 54 A CB 18.80 - 54 A N 123.40 - 55 S HA 5.07 - 55 S H 7.89 - 55 S C 175.80 - 55 S CA 58.50 - 55 S CB 63.30 - 55 S N 112.50 - 56 K HA 4.44 - 56 K H 8.34 - 56 K C 174.40 - 56 K CA 56.00 - 56 K CB 36.00 - 56 K N 125.40 - 57 N HA 5.84 - 57 N H 8.63 - 57 N C 175.00 - 57 N CA 51.90 - 57 N CB 36.90 - 57 N N 126.00 - 58 V HA 4.21 - 58 V H 9.32 - 58 V C 172.50 - 58 V CA 61.30 - 58 V CB 36.10 - 58 V N 124.90 - 59 L HA 4.72 - 59 L H 8.02 - 59 L C 177.30 - 59 L CA 52.50 - 59 L CB 43.60 - 59 L N 127.60 - 60 T HA 4.14 - 60 T H 8.59 - 60 T C 174.70 - 60 T CA 62.90 - 60 T CB 69.40 - 60 T N 118.30 - 61 T HA 4.30 - 61 T H 8.44 - 61 T C 175.20 - 61 T CA 62.90 - 61 T CB 68.90 - 61 T N 111.60 - 62 S HA 4.70 - 62 S H 7.51 - 62 S C 172.70 - 62 S CA 56.40 - 62 S CB 64.90 - 62 S N 114.30 - 63 E HA 4.26 - 63 E H 8.29 - 63 E C 175.40 - 63 E CA 55.70 - 63 E CB 30.20 - 63 E N 118.40 - 64 F HA 4.68 - 64 F H 8.55 - 64 F C 174.30 - 64 F CA 56.30 - 64 F CB 43.90 - 64 F N 121.10 - 65 Y HA 5.03 - 65 Y H 9.66 - 65 Y C 175.00 - 65 Y CA 58.00 - 65 Y CB 38.00 - 65 Y N 119.50 - 66 L HA 5.49 - 66 L H 9.28 - 66 L C 178.10 - 66 L CA 53.60 - 66 L CB 43.60 - 66 L N 126.00 - 67 S HA 5.21 - 67 S H 9.35 - 67 S C 171.80 - 67 S CA 57.90 - 67 S CB 65.80 - 67 S N 120.70 - 68 D HA 5.49 - 68 D H 9.36 - 68 D C 175.40 - 68 D CA 53.30 - 68 D CB 43.80 - 68 D N 125.80 - 69 C HA 5.33 - 69 C H 8.43 - 69 C C 173.20 - 69 C CA 53.30 - 69 C CB 41.60 - 69 C N 120.00 - 70 N HA 5.61 - 70 N H 8.68 - 70 N C 174.90 - 70 N CA 52.20 - 70 N CB 41.80 - 70 N N 121.40 - 71 V HA 3.79 - 71 V H 8.89 - 71 V C 174.80 - 71 V CA 63.20 - 71 V CB 31.90 - 71 V N 128.10 - 72 T HA 4.75 - 72 T H 8.04 - 72 T C 173.20 - 72 T CA 60.50 - 72 T CB 70.70 - 72 T N 116.30 - 73 S HA 4.33 - 73 S H 8.05 - 73 S C 174.20 - 73 S CA 59.60 - 73 S CB 63.00 - 73 S N 111.40 - 74 R HA 4.80 - 74 R H 7.69 - 74 R C 172.20 - 74 R CA 52.10 - 74 R CB 30.50 - 74 R N 123.60 - 75 P HA 4.05 - 75 P C 176.80 - 75 P CA 63.00 - 75 P CB 31.80 - 76 C HA 3.91 - 76 C H 8.56 - 76 C C 172.20 - 76 C CA 59.90 - 76 C CB 46.40 - 76 C N 119.20 - 77 K HA 4.79 - 77 K H 6.99 - 77 K C 176.80 - 77 K CA 53.30 - 77 K CB 32.90 - 77 K N 116.10 - 78 Y HA 5.03 - 78 Y H 9.61 - 78 Y C 176.30 - 78 Y CA 59.30 - 78 Y CB 42.90 - 78 Y N 123.20 - 79 K HA 4.75 - 79 K H 8.84 - 79 K C 174.70 - 79 K CA 54.70 - 79 K CB 35.40 - 79 K N 120.40 - 80 L HA 5.42 - 80 L H 8.43 - 80 L C 176.60 - 80 L CA 53.90 - 80 L CB 43.90 - 80 L N 126.90 - 81 K HA 4.89 - 81 K H 9.35 - 81 K C 175.90 - 81 K CA 55.00 - 81 K CB 35.50 - 81 K N 128.40 - 82 K HA 5.35 - 82 K H 9.13 - 82 K C 175.60 - 82 K CA 56.00 - 82 K CB 33.90 - 82 K N 129.70 - 83 S HA 4.91 - 83 S H 8.78 - 83 S C 172.40 - 83 S CA 58.30 - 83 S CB 65.80 - 83 S N 116.90 - 84 T HA 5.56 - 84 T H 8.36 - 84 T C 174.10 - 84 T CA 60.00 - 84 T CB 70.20 - 84 T N 115.40 - 85 N HA 5.05 - 85 N H 9.09 - 85 N C 175.90 - 85 N CA 52.10 - 85 N CB 42.90 - 85 N N 121.40 - 86 K HA 4.63 - 86 K H 9.14 - 86 K C 176.60 - 86 K CA 56.00 - 86 K CB 35.40 - 86 K N 120.40 - 87 F HA 5.03 - 87 F H 7.95 - 87 F C 170.50 - 87 F CA 56.40 - 87 F CB 41.30 - 87 F N 113.80 - 88 C HA 5.82 - 88 C H 8.92 - 88 C C 173.80 - 88 C CA 53.90 - 88 C CB 49.10 - 88 C N 120.20 - 89 V HA 5.10 - 89 V H 8.77 - 89 V C 173.60 - 89 V CA 58.00 - 89 V CB 35.70 - 89 V N 121.10 - 90 T HA 5.05 - 90 T H 8.59 - 90 T C 174.70 - 90 T CA 62.20 - 90 T CB 69.30 - 90 T N 117.90 - 91 C HA 5.23 - 91 C H 9.19 - 91 C C 173.40 - 91 C CA 52.50 - 91 C CB 38.60 - 91 C N 127.20 - 92 E HA 4.26 - 92 E H 8.73 - 92 E C 175.80 - 92 E CA 56.40 - 92 E CB 32.70 - 92 E N 118.40 - 93 N HA 4.42 - 93 N H 10.27 - 93 N C 174.30 - 93 N CA 54.70 - 93 N CB 37.10 - 93 N N 126.50 - 94 Q HA 4.12 - 94 Q H 8.81 - 94 Q C 174.00 - 94 Q CA 56.90 - 94 Q CB 27.20 - 94 Q N 105.10 - 95 A HA 4.50 - 95 A H 7.56 - 95 A C 173.00 - 95 A CA 49.40 - 95 A CB 21.00 - 95 A N 118.90 - 96 P HA 4.70 - 96 P C 176.10 - 96 P CA 62.20 - 96 P CB 30.40 - 97 V HA 4.75 - 97 V H 8.47 - 97 V C 176.40 - 97 V CA 60.20 - 97 V CB 33.60 - 97 V N 108.70 - 98 H HA 5.72 - 98 H H 7.31 - 98 H C 172.90 - 98 H CA 54.10 - 98 H CB 31.60 - 98 H N 117.70 - 99 F HA 4.40 - 99 F H 9.88 - 99 F C 173.20 - 99 F CA 58.60 - 99 F CB 38.90 - 99 F N 132.00 - 100 V HA 3.70 - 100 V H 8.03 - 100 V C 176.10 - 100 V CA 64.40 - 100 V CB 32.70 - 100 V N 129.20 - 101 G HA2 4.44 - 101 G H 6.60 - 101 G HA3 4.19 - 101 G C 170.80 - 101 G CA 45.50 - 101 G N 102.80 - 102 V HA 4.33 - 102 V H 8.64 - 102 V C 177.70 - 102 V CA 62.70 - 102 V CB 33.30 - 102 V N 118.50 - 103 G HA2 4.47 - 103 G H 8.67 - 103 G HA3 3.42 - 103 G C 172.60 - 103 G CA 46.60 - 103 G N 115.30 - 104 S HA 4.42 - 104 S H 7.24 - 104 S C 173.10 - 104 S CA 57.70 - 104 S CB 64.90 - 104 S N 111.90 - 105 C HA 4.57 - 105 C H 8.35 - 105 C C 179.10 - 105 C CA 55.50 - 105 C CB 41.90 - 105 C N 123.90 - -S2 -1 0.856111539474 M -4 0.880767973951 W -5 0.893414144032 L -6 0.904350768262 T -7 0.902697225669 F -8 0.889264562897 Q -9 0.853778422839 K -10 0.825418242754 K -11 0.83104688456 H -12 0.864128999163 I -13 0.903615543662 T -16 0.856665166091 R -17 0.810068660643 D -18 0.809551550295 V -19 0.825505241934 D -20 0.868530291566 C -21 0.868200185627 D -22 0.844399873071 N -23 0.828276149191 I -24 0.830735456212 L -29 0.822226647056 F -30 0.824904789958 H -31 0.843172710959 C -32 0.856448151578 K -33 0.88087530996 D -34 0.893002446083 K -35 0.885526544191 N -36 0.865732553437 T -37 0.862538169334 F -38 0.862057703293 I -39 0.870223224699 Y -40 0.838672597223 S -42 0.864177641099 P -43 0.902632200568 E -44 0.895714020415 P -45 0.890749412387 V -46 0.889444532836 K -47 0.895831383945 A -48 0.898909808585 I -49 0.897270022338 C -50 0.86443490478 K -51 0.824626371958 G -52 0.79064901195 I -53 0.781529915399 I -54 0.780050839517 A -55 0.795721386568 S -56 0.822757365261 K -57 0.857103564251 N -58 0.861004422895 V -59 0.818978474281 L -60 0.787780873628 T -61 0.745504810791 T -62 0.749524519329 S -63 0.735993669752 E -64 0.782743412091 F -65 0.824626730946 Y -66 0.88406870085 L -67 0.901024164993 S -68 0.9002631191 D -69 0.898869847832 C -70 0.869708661128 N -71 0.838204417194 V -72 0.810264206577 T -73 0.789394130126 S -74 0.805613918259 R -75 0.828211753492 P -76 0.874135533652 C -77 0.885050795411 K -78 0.886330531966 Y -79 0.884382293038 K -80 0.887372913897 L -81 0.883600567933 K -82 0.877793261794 K -83 0.859333451138 S -84 0.846010103687 T -85 0.840673744689 N -86 0.865986123346 K -87 0.904171491516 F -88 0.929529561716 C -89 0.930551858072 V -90 0.903782757028 T -91 0.890892725446 C -92 0.858552141666 E -93 0.85822674765 N -94 0.849320353197 Q -95 0.865453848861 A -96 0.87411427351 P -97 0.887669114632 V -98 0.890373992882 H -99 0.885891964755 F -100 0.862098296074 V -101 0.848538949419 G -102 0.821602111506 V -103 0.784967889898 G -104 0.748283784756 S -105 0.72612496401 C - -pH -5.00 diff --git a/train_model/shifts/recoverin.tab b/train_model/shifts/recoverin.tab deleted file mode 100644 index d4c3c76..0000000 --- a/train_model/shifts/recoverin.tab +++ /dev/null @@ -1,1112 +0,0 @@ -REMARK SHIFT outlier: 159 F C, SPARTA prediction error -7.97 ppm - -DATA SEQUENCE MGNSKSGALS KEILEELQLN TKFTEEELSS WYQSFLKECP SGRITRQEFQ -DATA SEQUENCE TIYSKFFPEA DPKAYAQHVF RSFDANSDGT LDFKEYVIAL HMTSAGKTNQ -DATA SEQUENCE KLEWAFSLYD VDGNGTISKN EVLEIVTAIF KMISPEDTKH LPEDENTPEK -DATA SEQUENCE RAEKIWGFFG KKDDDKLTEK EFIEGTLANK EILRLIQFEP QKVKEKLKEK -DATA SEQUENCE KL - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %-4s %8.2f - - 2 G HA2 3.95 - 2 G H 7.67 - 2 G C 173.53 - 2 G CA 45.60 - 2 G N 110.80 - 3 N HA 4.83 - 3 N H 8.10 - 3 N C 176.13 - 3 N CA 51.40 - 3 N CB 39.50 - 4 S HA 4.23 - 4 S H 8.60 - 4 S C 176.43 - 4 S CA 62.00 - 4 S N 116.00 - 5 K HA 4.31 - 5 K H 8.22 - 5 K C 178.83 - 5 K CA 56.40 - 5 K CB 33.20 - 5 K N 122.90 - 6 S HA 4.23 - 6 S H 8.10 - 6 S C 177.03 - 6 S CA 62.00 - 6 S CB 63.00 - 6 S N 114.50 - 7 G HA2 3.96 - 7 G H 8.00 - 7 G HA3 4.10 - 7 G C 174.03 - 7 G CA 45.70 - 7 G N 108.70 - 8 A HA 4.12 - 8 A H 8.01 - 8 A C 181.33 - 8 A CA 55.10 - 8 A CB 17.80 - 8 A N 123.20 - 9 L HA 4.31 - 9 L H 8.20 - 9 L C 177.53 - 9 L CA 55.40 - 9 L CB 41.80 - 9 L N 120.00 - 10 S HA 4.01 - 10 S H 8.60 - 10 S C 175.83 - 10 S CA 62.80 - 10 S N 118.00 - 11 K HA 3.80 - 11 K H 7.80 - 11 K C 178.13 - 11 K CA 59.70 - 11 K CB 31.50 - 11 K N 118.50 - 12 E HA 4.15 - 12 E H 7.50 - 12 E C 179.33 - 12 E CA 59.20 - 12 E CB 29.70 - 12 E N 117.10 - 13 I HA 3.70 - 13 I H 8.60 - 13 I C 177.33 - 13 I CA 64.20 - 13 I CB 38.00 - 13 I N 121.10 - 14 L C 177.73 - 14 L H 8.62 - 14 L CA 57.80 - 14 L CB 41.60 - 14 L N 117.00 - 17 L HA 4.40 - 17 L H 7.75 - 17 L C 177.73 - 17 L CA 57.10 - 17 L CB 41.10 - 17 L N 118.60 - 21 T HA 4.50 - 21 T H 8.40 - 21 T C 174.83 - 21 T CA 62.00 - 21 T CB 70.60 - 21 T N 117.00 - 22 K HA 4.15 - 22 K H 8.30 - 22 K C 177.33 - 22 K CA 56.10 - 22 K CB 32.20 - 22 K N 122.00 - 23 F HA 4.80 - 23 F H 7.40 - 23 F C 176.33 - 23 F CA 57.00 - 23 F CB 40.10 - 23 F N 118.40 - 24 T HA 4.82 - 24 T H 8.90 - 24 T C 175.33 - 24 T CA 60.10 - 24 T CB 71.20 - 24 T N 113.80 - 25 E HA 3.90 - 25 E H 9.80 - 25 E C 178.43 - 25 E CA 60.20 - 25 E CB 28.40 - 25 E N 120.00 - 26 E HA 4.15 - 26 E H 8.35 - 26 E C 179.33 - 26 E CA 59.30 - 26 E CB 29.10 - 26 E N 119.10 - 27 E HA 4.10 - 27 E H 7.91 - 27 E C 180.13 - 27 E CA 58.70 - 27 E CB 29.60 - 27 E N 121.40 - 28 L HA 4.21 - 28 L H 8.40 - 28 L C 179.83 - 28 L CA 58.60 - 28 L CB 42.40 - 28 L N 120.10 - 29 S HA 4.50 - 29 S H 7.61 - 29 S C 178.13 - 29 S CA 61.50 - 29 S CB 62.60 - 29 S N 112.10 - 30 S HA 4.26 - 30 S H 8.58 - 30 S C 177.33 - 30 S CA 62.00 - 30 S N 117.00 - 31 W HA 4.84 - 31 W H 8.65 - 31 W C 177.43 - 31 W CA 62.20 - 31 W CB 28.90 - 31 W N 124.00 - 32 Y HA 3.73 - 32 Y H 8.40 - 32 Y C 178.93 - 32 Y CA 61.80 - 32 Y CB 39.20 - 32 Y N 122.00 - 33 Q HA 3.80 - 33 Q H 8.38 - 33 Q C 179.73 - 33 Q CA 58.50 - 33 Q CB 28.10 - 33 Q N 113.90 - 34 S HA 4.17 - 34 S H 7.93 - 34 S C 176.03 - 34 S CA 60.90 - 34 S CB 62.00 - 34 S N 115.80 - 35 F HA 3.81 - 35 F H 8.24 - 35 F C 177.33 - 35 F CA 60.90 - 35 F CB 38.20 - 35 F N 127.30 - 36 L HA 3.95 - 36 L H 7.61 - 36 L C 179.43 - 36 L CA 56.10 - 36 L CB 41.70 - 36 L N 118.00 - 37 K HA 3.95 - 37 K H 7.28 - 37 K C 178.33 - 37 K CA 58.40 - 37 K CB 32.10 - 37 K N 116.90 - 38 E HA 4.12 - 38 E H 7.51 - 38 E C 176.13 - 38 E CA 56.80 - 38 E CB 30.10 - 38 E N 118.00 - 39 C HA 4.70 - 39 C H 7.75 - 39 C CA 55.30 - 39 C CB 25.90 - 39 C N 119.10 - 40 P HA 4.40 - 40 P C 179.03 - 40 P CA 64.50 - 40 P CB 31.40 - 41 S HA 4.05 - 41 S H 8.43 - 41 S C 175.43 - 41 S CA 58.90 - 41 S CB 63.90 - 41 S N 113.80 - 42 G HA2 3.80 - 42 G H 8.23 - 42 G C 172.63 - 42 G CA 45.70 - 42 G N 110.90 - 43 R HA 5.30 - 43 R H 7.71 - 43 R C 175.33 - 43 R CA 54.80 - 43 R CB 31.90 - 43 R N 120.60 - 44 I HA 5.02 - 44 I H 9.07 - 44 I C 175.33 - 44 I CA 58.60 - 44 I CB 41.90 - 44 I N 117.30 - 45 T HA 4.90 - 45 T H 8.85 - 45 T C 176.33 - 45 T CA 60.70 - 45 T CB 71.70 - 45 T N 113.20 - 46 R HA 3.90 - 46 R H 8.45 - 46 R C 178.33 - 46 R CA 59.90 - 46 R CB 29.70 - 46 R N 120.70 - 47 Q HA 4.10 - 47 Q H 8.45 - 47 Q C 179.33 - 47 Q CA 59.10 - 47 Q CB 27.90 - 47 Q N 119.10 - 48 E HA 4.05 - 48 E H 7.85 - 48 E C 178.93 - 48 E CA 60.40 - 48 E CB 29.80 - 48 E N 121.40 - 49 F HA 3.85 - 49 F H 8.63 - 49 F C 179.53 - 49 F CA 61.90 - 49 F CB 38.20 - 49 F N 119.40 - 50 Q HA 3.90 - 50 Q H 8.17 - 50 Q C 178.63 - 50 Q CA 58.90 - 50 Q CB 28.20 - 50 Q N 118.40 - 51 T HA 3.90 - 51 T H 7.78 - 51 T C 176.03 - 51 T CA 66.20 - 51 T CB 68.40 - 51 T N 117.00 - 52 I HA 3.50 - 52 I H 7.83 - 52 I C 174.73 - 52 I CA 65.10 - 52 I CB 38.20 - 52 I N 123.70 - 53 Y HA 3.70 - 53 Y H 8.82 - 53 Y C 175.93 - 53 Y CA 62.40 - 53 Y CB 38.60 - 53 Y N 122.70 - 54 S HA 4.15 - 54 S H 7.78 - 54 S C 175.78 - 54 S CA 60.20 - 54 S CB 63.00 - 54 S N 111.40 - 55 K HA 3.90 - 55 K H 7.49 - 55 K C 177.63 - 55 K CA 57.90 - 55 K CB 31.80 - 55 K N 121.10 - 56 F HA 3.90 - 56 F H 6.89 - 56 F C 177.43 - 56 F CA 60.00 - 56 F CB 39.50 - 56 F N 117.60 - 57 F HA 5.15 - 57 F H 8.04 - 57 F CA 54.60 - 57 F CB 38.80 - 57 F N 117.40 - 58 P HA 4.50 - 58 P C 178.33 - 58 P CA 64.20 - 58 P CB 32.10 - 59 E HA 4.40 - 59 E H 8.45 - 59 E CA 56.10 - 59 E CB 29.50 - 59 E N 118.30 - 62 P HA 4.40 - 62 P C 178.03 - 62 P CA 64.10 - 62 P CB 32.20 - 63 K HA 3.91 - 63 K H 8.33 - 63 K C 178.13 - 63 K CA 56.70 - 63 K CB 32.00 - 63 K N 119.10 - 64 A HA 4.25 - 64 A H 8.25 - 64 A C 179.73 - 64 A CA 54.10 - 64 A CB 17.80 - 64 A N 121.30 - 65 Y HA 4.10 - 65 Y H 8.62 - 65 Y C 177.33 - 65 Y CA 62.00 - 65 Y CB 38.50 - 65 Y N 121.20 - 66 A HA 3.80 - 66 A H 8.60 - 66 A C 179.83 - 66 A CA 54.80 - 66 A CB 18.50 - 66 A N 119.00 - 67 Q HA 4.05 - 67 Q H 7.65 - 67 Q C 178.43 - 67 Q CA 58.50 - 67 Q CB 28.00 - 67 Q N 117.50 - 68 H HA 4.30 - 68 H H 7.55 - 68 H C 177.03 - 68 H CA 59.80 - 68 H CB 30.20 - 68 H N 121.30 - 69 V HA 3.41 - 69 V H 7.99 - 69 V C 178.43 - 69 V CA 66.30 - 69 V CB 31.40 - 69 V N 119.20 - 70 F HA 3.45 - 70 F H 8.36 - 70 F C 180.03 - 70 F CA 62.00 - 70 F CB 38.60 - 70 F N 120.80 - 71 R HA 4.20 - 71 R H 8.15 - 71 R C 178.63 - 71 R CA 60.50 - 71 R N 118.70 - 72 S HA 4.15 - 72 S H 7.70 - 72 S C 174.93 - 72 S CA 61.00 - 72 S CB 62.50 - 72 S N 114.80 - 73 F HA 4.35 - 73 F H 7.85 - 73 F CA 59.20 - 73 F CB 39.40 - 73 F N 120.10 - 74 D HA 4.52 - 74 D C 175.73 - 74 D CA 52.70 - 74 D CB 38.47 - 75 A CA 52.30 - 75 A H 7.83 - 78 D HA 4.75 - 78 D C 177.83 - 78 D CA 53.00 - 78 D CB 40.60 - 79 G HA2 4.40 - 79 G H 8.90 - 79 G HA3 3.80 - 79 G C 174.33 - 79 G CA 45.50 - 79 G N 109.80 - 80 T HA 5.23 - 80 T H 8.18 - 80 T C 173.33 - 80 T CA 59.50 - 80 T CB 72.40 - 80 T N 111.10 - 81 L HA 5.64 - 81 L H 9.20 - 81 L C 176.33 - 81 L CA 53.80 - 81 L CB 43.50 - 81 L N 120.10 - 82 D HA 4.85 - 82 D H 8.90 - 82 D C 175.33 - 82 D CA 53.00 - 82 D CB 41.50 - 82 D N 123.50 - 83 F HA 4.20 - 83 F H 8.94 - 83 F C 176.33 - 83 F CA 61.70 - 83 F CB 40.50 - 83 F N 129.00 - 84 K HA 3.87 - 84 K H 8.70 - 84 K C 178.33 - 84 K CA 59.50 - 84 K CB 31.70 - 84 K N 118.70 - 86 Y HA 3.70 - 86 Y H 7.98 - 86 Y C 176.33 - 86 Y CA 61.20 - 86 Y CB 37.90 - 86 Y N 119.50 - 87 V HA 3.08 - 87 V H 8.40 - 87 V C 179.13 - 87 V CA 67.00 - 87 V CB 31.20 - 87 V N 119.20 - 88 I HA 3.72 - 88 I H 8.60 - 88 I C 177.33 - 88 I CA 66.00 - 88 I CB 37.80 - 88 I N 123.40 - 89 A HA 3.80 - 89 A H 8.45 - 89 A C 180.33 - 89 A CA 55.10 - 89 A CB 18.00 - 89 A N 123.80 - 90 L HA 3.81 - 90 L H 8.20 - 90 L C 179.33 - 90 L CA 57.30 - 90 L CB 41.10 - 90 L N 120.00 - 91 H HA 4.40 - 91 H H 8.40 - 91 H C 178.33 - 91 H CA 59.80 - 91 H CB 29.90 - 91 H N 117.80 - 92 M HA 4.05 - 92 M H 8.65 - 92 M C 178.13 - 92 M CA 57.70 - 92 M CB 31.20 - 92 M N 116.00 - 93 T HA 4.22 - 93 T H 7.60 - 93 T C 174.83 - 93 T CA 62.80 - 93 T CB 69.40 - 93 T N 108.10 - 94 S HA 4.42 - 94 S H 7.23 - 94 S C 174.43 - 94 S CA 58.50 - 94 S CB 64.50 - 94 S N 116.10 - 95 A HA 4.30 - 95 A H 8.31 - 95 A CA 52.79 - 95 A CB 19.16 - 95 A N 124.50 - 96 G HA2 3.90 - 96 G H 8.31 - 96 G CA 45.50 - 96 G N 107.90 - 102 L HA 4.41 - 102 L H 8.20 - 102 L C 178.63 - 102 L CA 57.10 - 102 L CB 41.70 - 102 L N 120.40 - 103 E HA 4.11 - 103 E H 8.30 - 103 E C 180.03 - 103 E CA 60.10 - 103 E CB 28.70 - 103 E N 121.10 - 104 W HA 4.42 - 104 W H 8.02 - 104 W CA 60.20 - 104 W CB 28.20 - 104 W N 121.50 - 105 A HA 3.34 - 105 A C 178.43 - 105 A CA 54.60 - 105 A CB 16.90 - 106 F HA 3.10 - 106 F H 8.20 - 106 F C 175.43 - 106 F CA 62.20 - 106 F CB 38.10 - 106 F N 118.80 - 107 S HA 4.06 - 107 S H 7.35 - 107 S C 176.03 - 107 S CA 61.10 - 107 S CB 63.10 - 107 S N 113.70 - 108 L HA 3.55 - 108 L H 7.65 - 108 L C 177.23 - 108 L CA 57.90 - 108 L CB 41.40 - 108 L N 122.60 - 109 Y HA 3.76 - 109 Y H 7.70 - 109 Y C 175.63 - 109 Y CA 61.30 - 109 Y CB 39.00 - 109 Y N 115.60 - 110 D C 178.13 - 110 D H 7.45 - 110 D CA 51.60 - 110 D CB 37.50 - 110 D N 116.80 - 111 V HA 3.42 - 111 V H 7.74 - 111 V C 178.63 - 111 V CA 66.40 - 111 V CB 32.30 - 111 V N 126.10 - 112 D HA 4.42 - 112 D H 8.62 - 112 D C 178.23 - 112 D CA 53.30 - 112 D CB 40.00 - 112 D N 115.10 - 113 G HA2 3.78 - 113 G H 7.82 - 113 G HA3 3.87 - 113 G C 175.42 - 113 G CA 47.10 - 113 G N 109.90 - 114 N HA 4.60 - 114 N H 8.38 - 114 N C 177.43 - 114 N CA 52.82 - 114 N CB 37.90 - 114 N N 119.50 - 115 G HA2 3.69 - 115 G H 10.76 - 115 G HA3 4.47 - 115 G C 174.03 - 115 G CA 45.70 - 115 G N 115.00 - 116 T HA 5.15 - 116 T H 7.76 - 116 T C 173.83 - 116 T CA 59.10 - 116 T CB 73.30 - 116 T N 108.60 - 117 I HA 5.01 - 117 I H 9.63 - 117 I C 175.83 - 117 I CA 60.00 - 117 I CB 40.60 - 117 I N 126.20 - 118 S HA 5.09 - 118 S H 9.09 - 118 S C 175.73 - 118 S CA 56.00 - 118 S CB 66.40 - 118 S N 122.30 - 119 K HA 2.49 - 119 K H 8.81 - 119 K C 178.23 - 119 K CA 60.40 - 119 K CB 31.90 - 119 K N 125.60 - 120 N HA 4.25 - 120 N H 8.23 - 120 N C 178.03 - 120 N CA 56.10 - 120 N CB 37.20 - 120 N N 113.30 - 121 E HA 4.02 - 121 E H 7.54 - 121 E C 178.23 - 121 E CA 60.20 - 121 E CB 28.40 - 121 E N 122.60 - 122 V HA 3.90 - 122 V H 7.27 - 122 V C 178.33 - 122 V CA 67.10 - 122 V CB 31.20 - 122 V N 117.40 - 123 L HA 3.96 - 123 L H 7.96 - 123 L C 179.73 - 123 L CA 58.30 - 123 L CB 41.20 - 123 L N 117.80 - 124 E HA 4.02 - 124 E H 8.41 - 124 E C 179.03 - 124 E CA 59.40 - 124 E CB 29.10 - 124 E N 123.70 - 125 I HA 3.50 - 125 I H 7.73 - 125 I C 178.73 - 125 I CA 62.10 - 125 I CB 35.50 - 125 I N 117.90 - 126 V HA 3.85 - 126 V H 8.87 - 126 V C 179.13 - 126 V CA 66.60 - 126 V CB 31.20 - 126 V N 117.70 - 127 T HA 3.79 - 127 T H 8.59 - 127 T C 175.73 - 127 T CA 68.20 - 127 T CB 68.70 - 127 T N 117.90 - 128 A HA 4.31 - 128 A H 7.55 - 128 A CA 55.50 - 128 A CB 18.20 - 128 A N 124.20 - 129 I HA 3.90 - 129 I H 8.43 - 129 I C 178.13 - 129 I CA 65.30 - 129 I CB 38.00 - 129 I N 119.10 - 130 F HA 3.90 - 130 F H 8.57 - 130 F C 178.23 - 130 F CA 61.60 - 130 F CB 39.40 - 130 F N 121.30 - 131 K HA 4.25 - 131 K H 7.52 - 131 K C 177.93 - 131 K CA 58.70 - 131 K CB 32.40 - 131 K N 117.10 - 132 M HA 4.45 - 132 M H 7.76 - 132 M C 176.23 - 132 M CA 55.50 - 132 M CB 33.60 - 132 M N 115.80 - 142 P HA 4.40 - 142 P C 178.33 - 142 P CA 63.20 - 142 P CB 32.30 - 143 E HA 3.98 - 143 E H 8.70 - 143 E C 176.13 - 143 E CA 59.20 - 143 E CB 29.60 - 143 E N 122.30 - 144 D HA 4.60 - 144 D H 8.19 - 144 D C 176.63 - 144 D CA 53.40 - 144 D CB 39.60 - 144 D N 112.90 - 145 E HA 4.47 - 145 E H 8.00 - 145 E C 176.63 - 145 E CA 55.00 - 145 E CB 31.30 - 145 E N 114.00 - 146 N HA 4.78 - 146 N H 7.36 - 146 N C 174.33 - 146 N CA 54.00 - 146 N CB 38.00 - 146 N N 117.60 - 147 T HA 4.35 - 147 T H 7.21 - 147 T CA 58.10 - 147 T CB 70.30 - 147 T N 107.10 - 148 P HA 3.62 - 148 P C 177.63 - 148 P CA 65.30 - 148 P CB 32.20 - 149 E HA 3.75 - 149 E H 8.77 - 149 E C 179.63 - 149 E CA 61.10 - 149 E CB 28.50 - 149 E N 116.80 - 150 K CA 60.10 - 150 K H 7.60 - 150 K CB 33.40 - 150 K N 118.60 - 151 R HA 3.90 - 151 R C 177.83 - 151 R CA 60.50 - 151 R CB 31.20 - 152 A HA 4.09 - 152 A H 8.83 - 152 A C 179.13 - 152 A CA 55.60 - 152 A CB 18.50 - 152 A N 119.80 - 153 E HA 4.02 - 153 E H 8.02 - 153 E C 179.83 - 153 E CA 59.30 - 153 E CB 29.50 - 153 E N 117.30 - 154 K HA 3.92 - 154 K H 8.04 - 154 K C 179.23 - 154 K CA 60.00 - 154 K CB 33.20 - 154 K N 121.30 - 155 I HA 3.48 - 155 I H 8.15 - 155 I C 177.03 - 155 I CA 66.60 - 155 I CB 39.40 - 155 I N 118.00 - 156 W HA 4.51 - 156 W H 8.63 - 156 W C 179.83 - 156 W CA 60.60 - 156 W CB 30.20 - 156 W N 119.70 - 157 G HA2 3.94 - 157 G H 8.60 - 157 G CA 46.87 - 157 G N 104.70 - 158 F HA 4.53 - 158 F C 178.83 - 158 F CA 59.40 - 158 F CB 38.40 - 159 F HA 4.39 - 159 F H 7.63 - 159 F CA 60.50 - 159 F CB 40.00 - 159 F N 116.60 - 160 G HA2 3.88 - 160 G H 7.79 - 160 G C 174.93 - 160 G CA 46.70 - 160 G N 108.10 - 161 K HA 4.48 - 161 K H 6.93 - 161 K C 176.73 - 161 K CA 53.36 - 161 K CB 33.70 - 161 K N 117.50 - 162 K HA 4.66 - 162 K H 9.18 - 162 K C 180.13 - 162 K CA 55.60 - 162 K CB 33.40 - 162 K N 120.60 - 163 D HA 4.44 - 163 D H 8.87 - 163 D C 177.23 - 163 D CA 58.60 - 163 D CB 40.70 - 163 D N 122.00 - 165 D HA 4.93 - 165 D H 7.60 - 165 D C 175.43 - 165 D CA 54.10 - 165 D CB 44.20 - 165 D N 120.40 - 166 K HA 5.20 - 166 K H 8.83 - 166 K C 175.53 - 166 K CA 55.00 - 166 K CB 35.20 - 166 K N 117.60 - 167 L HA 4.84 - 167 L H 9.20 - 167 L C 177.53 - 167 L CA 53.80 - 167 L CB 45.60 - 167 L N 123.10 - 168 T HA 4.65 - 168 T H 8.79 - 168 T C 174.73 - 168 T CA 61.00 - 168 T CB 71.50 - 168 T N 115.80 - 169 E HA 3.18 - 169 E H 8.75 - 169 E C 178.03 - 169 E CA 60.40 - 169 E CB 28.90 - 169 E N 122.90 - 170 K HA 3.91 - 170 K H 8.10 - 170 K C 178.93 - 170 K CA 59.90 - 170 K CB 32.90 - 170 K N 118.10 - 171 E HA 4.03 - 171 E H 7.36 - 171 E C 180.63 - 171 E CA 58.90 - 171 E CB 31.70 - 171 E N 116.50 - 172 F HA 4.24 - 172 F H 8.79 - 172 F C 177.93 - 172 F CA 61.10 - 172 F CB 40.00 - 172 F N 121.60 - 173 I HA 3.54 - 173 I H 8.92 - 173 I C 177.83 - 173 I CA 65.86 - 173 I CB 37.70 - 173 I N 121.50 - 174 E HA 3.89 - 174 E H 8.53 - 174 E C 180.93 - 174 E CA 59.90 - 174 E CB 29.10 - 174 E N 116.90 - 175 G HA2 3.83 - 175 G H 8.43 - 175 G HA3 3.99 - 175 G C 175.73 - 175 G CA 47.20 - 175 G N 106.10 - 176 T HA 3.70 - 176 T H 7.74 - 176 T C 174.93 - 176 T CA 66.20 - 176 T CB 67.20 - 176 T N 117.80 - 177 L HA 3.98 - 177 L H 7.74 - 177 L C 179.23 - 177 L CA 57.10 - 177 L CB 42.10 - 177 L N 118.40 - 178 A HA 4.27 - 178 A H 7.36 - 178 A C 177.83 - 178 A CA 53.10 - 178 A CB 19.60 - 178 A N 118.50 - 179 N HA 4.80 - 179 N H 7.33 - 179 N C 174.73 - 179 N CA 51.80 - 179 N CB 38.90 - 179 N N 116.00 - 180 K HA 4.11 - 180 K H 8.68 - 180 K C 178.83 - 180 K CA 58.80 - 180 K CB 31.90 - 180 K N 124.30 - 181 E HA 4.18 - 181 E H 8.14 - 181 E C 179.03 - 181 E CA 58.20 - 181 E CB 30.00 - 181 E N 119.70 - 182 I HA 3.28 - 182 I H 7.18 - 182 I C 177.73 - 182 I CA 66.20 - 182 I CB 37.40 - 182 I N 117.40 - 183 L HA 3.81 - 183 L H 6.98 - 183 L N 118.80 - 184 R C 179.03 - 184 R CA 59.30 - 184 R CB 29.80 - 185 L HA 4.16 - 185 L H 7.68 - 185 L C 178.83 - 185 L CA 56.50 - 185 L CB 43.40 - 185 L N 117.00 - 186 I HA 3.50 - 186 I H 8.10 - 186 I CA 61.40 - 186 I CB 39.30 - 186 I N 112.70 - 192 K HA 4.31 - 192 K C 177.23 - 192 K CA 56.60 - 192 K CB 32.90 - 199 E HA 4.23 - 199 E H 8.18 - 199 E C 176.23 - 199 E CA 56.50 - 199 E CB 30.20 - 199 E N 121.70 - 200 K HA 4.31 - 200 K H 8.10 - 200 K C 176.63 - 200 K CA 56.20 - 200 K CB 33.00 - 200 K N 122.30 - 201 K HA 4.34 - 201 K H 8.20 - 201 K C 175.63 - 201 K CA 56.20 - 201 K CB 33.00 - 201 K N 123.80 - 202 L HA 4.21 - 202 L H 7.85 - 202 L CA 56.60 - 202 L CB 43.20 - 202 L N 130.00 - -S2 -2 0.664187938991 G -3 0.689413067081 N -4 0.761345962438 S -5 0.767655009804 K -6 0.791887406513 S -7 0.745877479121 G -8 0.770116787037 A -9 0.775379131503 L -10 0.849722557534 S -11 0.873441143915 K -12 0.88837612493 E -13 0.872831698274 I -14 0.856200348489 L -17 0.770059644483 L -21 0.589067082678 T -22 0.628517082706 K -23 0.726898451462 F -24 0.822653127966 T -25 0.884680279756 E -26 0.893948866965 E -27 0.89323031828 E -28 0.885844617676 L -29 0.886989204493 S -30 0.889725757511 S -31 0.898954084553 W -32 0.902746392249 Y -33 0.901807988707 Q -34 0.887125716839 S -35 0.879510335221 F -36 0.858453570412 L -37 0.834728720765 K -38 0.788433966429 E -39 0.744425770119 C -40 0.70308800667 P -41 0.71461050723 S -42 0.764649040434 G -43 0.843075550288 R -44 0.883802330945 I -45 0.88824821124 T -46 0.890094369431 R -47 0.897270588052 Q -48 0.90945669306 E -49 0.915158943763 F -50 0.909278114724 Q -51 0.903953897847 T -52 0.894159244946 I -53 0.88256292157 Y -54 0.871365086683 S -55 0.868316424362 K -56 0.869064423002 F -57 0.839305194385 F -58 0.761125026968 P -59 0.666538719282 E -62 0.622115708549 P -63 0.721381415539 K -64 0.80780171922 A -65 0.862125488129 Y -66 0.884011506817 A -67 0.895784049304 Q -68 0.91302504488 H -69 0.922160115987 V -70 0.922839687704 F -71 0.887674371616 R -72 0.822982322408 S -73 0.754291190355 F -74 0.704595221904 D -75 0.692668950579 A -78 0.735722622956 D -79 0.781699652867 G -80 0.840472844039 T -81 0.870159476522 L -82 0.868536007265 D -83 0.872284432325 F -84 0.878075163737 K -86 0.906989955283 Y -87 0.91500508059 V -88 0.905343814005 I -89 0.898261542147 A -90 0.888582593443 L -91 0.88321189238 H -92 0.838437931505 M -93 0.72120052414 T -94 0.540480139781 S -95 0.368646743052 A -96 0.24639847317 G -102 0.828585655714 L -103 0.866254307599 E -104 0.884635435725 W -105 0.896527468248 A -106 0.89966990948 F -107 0.891750727818 S -108 0.88789418938 L -109 0.89235871455 Y -110 0.901540825522 D -111 0.893816634615 V -112 0.849044903495 D -113 0.810879723867 G -114 0.803141930383 N -115 0.833636352276 G -116 0.871712136834 T -117 0.897742053395 I -118 0.913373292781 S -119 0.924757676411 K -120 0.92171177131 N -121 0.91559665202 E -122 0.907053423727 V -123 0.902721568598 L -124 0.90074948362 E -125 0.904245070424 I -126 0.906970822751 V -127 0.90307160302 T -128 0.892961723868 A -129 0.885507328968 I -130 0.868722269568 F -131 0.803438580238 K -132 0.699048722644 M -142 0.677684001888 P -143 0.749541164534 E -144 0.77149998511 D -145 0.777774328006 E -146 0.784595039813 N -147 0.827204843762 T -148 0.874460173344 P -149 0.911922843554 E -150 0.914144244428 K -151 0.908590542579 R -152 0.897203654516 A -153 0.897931241475 E -154 0.898530156986 K -155 0.901821982668 I -156 0.895537008912 W -157 0.88770963525 G -158 0.866792811959 F -159 0.844319782968 F -160 0.824731788364 G -161 0.839367505377 K -162 0.86422345286 K -163 0.885440877905 D -165 0.861031507213 D -166 0.848404512439 K -167 0.850404564174 L -168 0.866064815339 T -169 0.894731086797 E -170 0.906787419475 K -171 0.912496999639 E -172 0.908624074972 F -173 0.905766564592 I -174 0.901755446462 E -175 0.884993781908 G -176 0.872633114089 T -177 0.83620822096 L -178 0.804060554203 A -179 0.792376835189 N -180 0.823305130118 K -181 0.873702728355 E -182 0.911218711461 I -183 0.914527642788 L -184 0.897798311799 R -185 0.865409738084 L -186 0.847587145744 I -192 0.31512150207 K -199 0.381635987173 E -200 0.313273615724 K -201 0.254452264474 K -202 0.209763729024 L - -pH -5.00 diff --git a/train_model/shifts/rubredoxin.tab b/train_model/shifts/rubredoxin.tab deleted file mode 100644 index bf1822a..0000000 --- a/train_model/shifts/rubredoxin.tab +++ /dev/null @@ -1,254 +0,0 @@ - -DATA SEQUENCE MKKYTCTVCG YIYNPEDGDP DNGVNPGTDF KDIPDDWVCP LCGVGKDQFE -DATA SEQUENCE EVE - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 2 K HA 4.520 - 2 K HN 9.100 - 2 K C 176.150 - 2 K CA 56.200 - 2 K CB 34.070 - 2 K N 122.880 - 3 K HA 4.930 - 3 K HN 8.790 - 3 K C 175.750 - 3 K CA 56.150 - 3 K CB 33.790 - 3 K N 120.570 - 4 Y HA 5.480 - 4 Y HN 8.500 - 4 Y C 175.130 - 4 Y CA 57.180 - 4 Y CB 44.120 - 4 Y N 118.540 - 5 T N 123.550 - 5 T HN 10.380 - 12 I HA 4.510 - 12 I HN 6.150 - 12 I C 173.950 - 12 I CA 59.150 - 12 I CB 39.810 - 12 I N 113.230 - 13 Y HA 3.970 - 13 Y HN 9.420 - 13 Y C 172.960 - 13 Y CA 57.700 - 13 Y CB 38.820 - 13 Y N 126.030 - 14 N HA 4.980 - 14 N HN 8.190 - 14 N CA 47.650 - 14 N CB 39.500 - 14 N N 126.800 - 15 P HA 3.990 - 15 P C 176.940 - 15 P CA 64.330 - 15 P CB 32.570 - 16 E HA 3.770 - 16 E HN 7.510 - 16 E C 177.210 - 16 E CA 58.740 - 16 E CB 29.330 - 16 E N 113.940 - 17 D HA 4.600 - 17 D HN 7.060 - 17 D C 177.920 - 17 D CA 54.970 - 17 D CB 42.800 - 17 D N 115.920 - 18 G HA2 3.480 - 18 G HN 7.860 - 18 G HA3 3.910 - 18 G C 173.210 - 18 G CA 44.770 - 18 G N 105.550 - 19 D HA 4.960 - 19 D HN 8.480 - 19 D CA 53.170 - 19 D CB 40.790 - 19 D N 117.670 - 20 P HA 4.080 - 20 P C 179.640 - 20 P CA 65.630 - 20 P CB 32.100 - 21 D HA 4.460 - 21 D HN 9.310 - 21 D C 176.830 - 21 D CA 56.650 - 21 D CB 40.040 - 21 D N 120.510 - 22 N HA 5.290 - 22 N HN 7.750 - 22 N C 175.440 - 22 N CA 52.470 - 22 N CB 39.630 - 22 N N 114.600 - 23 G HA2 3.880 - 23 G HN 7.670 - 23 G HA3 4.230 - 23 G C 173.860 - 23 G CA 46.200 - 23 G N 105.140 - 24 V HA 4.200 - 24 V HN 7.490 - 24 V C 175.810 - 24 V CA 61.180 - 24 V CB 31.630 - 24 V N 121.740 - 25 N HA 4.730 - 25 N HN 8.860 - 25 N CA 52.360 - 25 N CB 36.820 - 25 N N 127.630 - 26 P HA 3.650 - 26 P C 176.190 - 26 P CA 64.230 - 26 P CB 31.460 - 27 G HA2 3.410 - 27 G HN 8.640 - 27 G HA3 4.130 - 27 G C 173.760 - 27 G CA 45.250 - 27 G N 112.680 - 28 T HA 3.760 - 28 T HN 7.010 - 28 T C 173.560 - 28 T N 116.130 - 29 D HA 4.600 - 29 D HN 9.440 - 29 D C 176.920 - 29 D CA 54.950 - 29 D CB 42.800 - 29 D N 132.230 - 30 F HA 3.290 - 30 F HN 9.540 - 30 F C 177.930 - 30 F CA 61.170 - 30 F CB 41.630 - 30 F N 128.590 - 31 K HA 3.830 - 31 K HN 8.980 - 31 K C 176.620 - 31 K CA 58.350 - 31 K CB 31.400 - 31 K N 115.420 - 32 D HA 4.530 - 32 D HN 7.740 - 32 D C 176.220 - 32 D CA 54.480 - 32 D CB 41.800 - 32 D N 116.980 - 33 I HA 3.660 - 33 I HN 6.900 - 33 I CB 38.670 - 33 I N 124.550 - 34 P HA 4.350 - 34 P C 176.410 - 34 P CA 63.610 - 34 P CB 33.030 - 35 D HA 4.300 - 35 D HN 8.440 - 35 D C 176.240 - 35 D CA 56.810 - 35 D CB 40.750 - 35 D N 118.300 - 36 D HA 4.700 - 36 D HN 8.350 - 36 D C 175.880 - 36 D CA 53.220 - 36 D CB 39.810 - 36 D N 115.270 - 37 W HA 4.630 - 37 W HN 7.860 - 37 W C 175.800 - 37 W CA 60.010 - 37 W CB 30.910 - 37 W N 124.750 - 38 V CB 37.500 - 38 V N 122.860 - 45 G HA2 3.570 - 45 G HN 6.900 - 45 G HA3 4.390 - 45 G C 173.910 - 45 G CA 44.560 - 45 G N 105.010 - 46 K HA 4.090 - 46 K HN 8.400 - 46 K C 178.110 - 46 K CA 60.290 - 46 K CB 33.050 - 46 K N 115.950 - 47 D HA 4.360 - 47 D HN 8.520 - 47 D C 176.460 - 47 D CA 54.990 - 47 D CB 39.080 - 47 D N 115.150 - 48 Q C 174.820 - 48 Q HN 7.190 - 48 Q CA 53.660 - 48 Q CB 32.770 - 48 Q N 116.140 - 49 F HA 3.980 - 49 F HN 7.870 - 49 F C 176.590 - 49 F CA 57.710 - 49 F CB 38.910 - 49 F N 122.760 - 50 E HA 5.150 - 50 E HN 10.060 - 50 E C 174.980 - 50 E CA 54.210 - 50 E CB 34.020 - 50 E N 119.810 - 51 E HA 3.450 - 51 E HN 9.020 - 51 E C 176.370 - 51 E CA 57.150 - 51 E CB 30.650 - 51 E N 125.270 - -S2 -2 0.755755411166 K -3 0.794668601575 K -4 0.865343719924 Y -5 0.908641739435 T -12 0.904891989014 I -13 0.875191389374 Y -14 0.859591094065 N -15 0.852614178013 P -16 0.862811554368 E -17 0.853988370833 D -18 0.834277949679 G -19 0.830553856228 D -20 0.83981156941 P -21 0.843229466956 D -22 0.795368256005 N -23 0.739761450757 G -24 0.726311744359 V -25 0.749129729318 N -26 0.797087057079 P -27 0.826364355999 G -28 0.866806719783 T -29 0.894970437057 D -30 0.909345550736 F -31 0.885300129894 K -32 0.841858638686 D -33 0.815619956115 I -34 0.782208658088 P -35 0.7824393566 D -36 0.754924428806 D -37 0.764129788636 W -38 0.763589445397 V -45 0.843905536074 G -46 0.860931383072 K -47 0.863397086968 D -48 0.869656607267 Q -49 0.867358458894 F -50 0.864606939069 E -51 0.858743775217 E - -pH -5.00 diff --git a/train_model/shifts/s100b.tab b/train_model/shifts/s100b.tab deleted file mode 100644 index 54c5d12..0000000 --- a/train_model/shifts/s100b.tab +++ /dev/null @@ -1,559 +0,0 @@ - -DATA SEQUENCE MSELEKAMVA LIDVFHQYSG REGDKHKLKK SELKELINNE LSHFLEEIKE -DATA SEQUENCE QEVVDKVMET LDNDGDGECD FQEFMAFVAM VTTACHEFF - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %-4s %8.2f - - 1 M C 175.85 - 1 M CA 55.07 - 1 M CB 35.68 - 2 S HA 4.75 - 2 S H 9.86 - 2 S C 174.46 - 2 S CA 57.51 - 2 S CB 65.19 - 2 S N 121.81 - 3 E HA 4.17 - 3 E H 9.36 - 3 E C 177.71 - 3 E CA 59.54 - 3 E CB 29.45 - 3 E N 119.99 - 4 L C 177.68 - 4 L H 8.53 - 4 L CA 57.97 - 4 L CB 42.29 - 4 L N 119.91 - 5 E C 178.81 - 5 E H 8.25 - 5 E CA 59.49 - 5 E CB 29.78 - 5 E N 119.46 - 6 K HA 3.93 - 6 K H 8.70 - 6 K C 179.47 - 6 K CA 59.99 - 6 K CB 32.72 - 6 K N 116.78 - 7 A HA 4.21 - 7 A H 8.10 - 7 A CA 55.13 - 7 A CB 18.26 - 7 A N 123.24 - 9 V HA 3.60 - 9 V H 8.10 - 9 V C 177.69 - 9 V CA 66.97 - 9 V CB 31.73 - 9 V N 116.79 - 10 A HA 4.34 - 10 A H 8.25 - 10 A C 179.93 - 10 A CA 55.43 - 10 A CB 18.41 - 10 A N 122.74 - 11 L HA 3.99 - 11 L H 8.04 - 11 L C 178.64 - 11 L CA 58.70 - 11 L CB 42.22 - 11 L N 116.76 - 12 I HA 3.71 - 12 I H 7.51 - 12 I CA 65.59 - 12 I CB 39.02 - 12 I N 117.96 - 13 D HA 4.53 - 13 D H 8.94 - 13 D C 179.64 - 13 D CA 57.68 - 13 D CB 41.06 - 13 D N 120.93 - 14 V HA 3.87 - 14 V H 9.11 - 14 V CA 66.58 - 14 V CB 31.27 - 14 V N 120.04 - 15 F HA 3.55 - 15 F H 7.87 - 15 F CA 62.99 - 15 F CB 39.13 - 15 F N 119.06 - 16 H HA 4.87 - 16 H H 8.28 - 16 H C 177.91 - 16 H CA 58.20 - 16 H CB 28.76 - 16 H N 116.29 - 17 Q HA 3.95 - 17 Q H 8.46 - 17 Q C 177.51 - 17 Q CA 58.52 - 17 Q CB 28.05 - 17 Q N 121.83 - 18 Y HA 4.10 - 18 Y H 7.28 - 18 Y CA 60.92 - 18 Y CB 40.11 - 18 Y N 115.34 - 19 S C 177.23 - 19 S H 9.04 - 19 S CB 61.00 - 19 S N 115.05 - 20 G HA2 4.08 - 20 G H 7.69 - 20 G HA3 3.88 - 20 G C 173.53 - 20 G CA 45.62 - 20 G N 110.17 - 21 R HA 3.98 - 21 R H 7.17 - 21 R C 177.23 - 21 R CA 59.66 - 21 R CB 30.85 - 21 R N 120.92 - 22 E HA 4.63 - 22 E H 9.49 - 22 E CA 54.65 - 22 E CB 34.87 - 22 E N 116.28 - 26 H HA 4.90 - 26 H H 9.57 - 26 H C 173.19 - 26 H CA 55.24 - 26 H CB 30.41 - 26 H N 118.50 - 27 K HA 5.13 - 27 K H 7.14 - 27 K C 174.84 - 27 K CA 55.33 - 27 K CB 39.02 - 27 K N 114.55 - 28 L HA 5.14 - 28 L H 9.58 - 28 L C 175.81 - 28 L CA 52.66 - 28 L CB 43.54 - 28 L N 125.63 - 29 K HA 4.67 - 29 K H 9.72 - 29 K C 177.61 - 29 K CA 54.93 - 29 K CB 33.19 - 29 K N 124.06 - 30 K HA 3.66 - 30 K H 9.06 - 30 K C 177.57 - 30 K CA 62.28 - 30 K CB 32.72 - 30 K N 121.37 - 31 S HA 4.72 - 31 S H 8.17 - 31 S C 177.00 - 31 S CA 60.85 - 31 S CB 60.90 - 31 S N 110.76 - 32 E HA 4.17 - 32 E H 6.63 - 32 E CA 59.04 - 32 E CB 31.40 - 32 E N 123.17 - 33 L HA 4.24 - 33 L H 8.52 - 33 L C 177.29 - 33 L CA 57.48 - 33 L CB 42.94 - 33 L N 120.18 - 34 K HA 3.70 - 34 K H 8.39 - 34 K C 177.12 - 34 K CA 60.10 - 34 K CB 32.24 - 34 K N 118.13 - 35 E HA 4.03 - 35 E H 7.42 - 35 E C 177.91 - 35 E CA 59.30 - 35 E CB 29.10 - 35 E N 116.32 - 36 L HA 4.05 - 36 L H 7.98 - 36 L C 179.04 - 36 L CA 59.46 - 36 L CB 41.88 - 36 L N 123.22 - 37 I HA 3.45 - 37 I H 8.43 - 37 I C 178.31 - 37 I CA 66.84 - 37 I CB 38.28 - 37 I N 120.92 - 38 N HA 4.54 - 38 N H 8.36 - 38 N C 177.24 - 38 N CA 54.94 - 38 N CB 37.61 - 38 N N 117.23 - 39 N HA 4.85 - 39 N H 8.21 - 39 N C 176.94 - 39 N CA 55.01 - 39 N CB 40.73 - 39 N N 114.00 - 40 E HA 5.04 - 40 E H 8.63 - 40 E C 178.40 - 40 E CA 55.40 - 40 E CB 30.80 - 40 E N 113.86 - 41 L HA 5.37 - 41 L H 7.70 - 41 L C 175.64 - 41 L CA 53.75 - 41 L CB 42.52 - 41 L N 120.06 - 42 S HA 4.46 - 42 S H 7.44 - 42 S C 175.64 - 42 S CA 60.38 - 42 S CB 64.75 - 42 S N 114.00 - 43 H HA 4.55 - 43 H H 9.92 - 43 H CA 58.30 - 43 H CB 28.14 - 43 H N 120.44 - 44 F HA 4.73 - 44 F H 7.81 - 44 F C 175.11 - 44 F CA 57.39 - 44 F CB 40.66 - 44 F N 117.68 - 45 L HA 4.66 - 45 L H 8.38 - 45 L C 175.96 - 45 L CA 53.45 - 45 L CB 44.00 - 45 L N 118.65 - 46 E HA 4.09 - 46 E H 7.95 - 46 E C 175.59 - 46 E CA 56.71 - 46 E CB 30.40 - 46 E N 120.00 - 47 E HA 4.07 - 47 E H 8.10 - 47 E CA 56.49 - 47 E CB 30.68 - 47 E N 121.82 - 48 I HA 4.09 - 48 I H 9.59 - 48 I C 176.36 - 48 I CA 62.06 - 48 I CB 38.28 - 48 I N 125.50 - 49 K HA 4.46 - 49 K H 9.03 - 49 K C 175.92 - 49 K CA 56.34 - 49 K CB 34.35 - 49 K N 125.36 - 50 E HA 4.63 - 50 E H 7.58 - 50 E CA 55.49 - 50 E CB 31.71 - 50 E N 118.15 - 51 Q HA 3.87 - 51 Q H 8.98 - 51 Q C 176.99 - 51 Q CA 58.23 - 51 Q CB 28.41 - 51 Q N 125.10 - 52 E HA 4.20 - 52 E H 9.32 - 52 E C 178.37 - 52 E CA 59.53 - 52 E CB 29.18 - 52 E N 117.25 - 53 V HA 3.81 - 53 V H 7.28 - 53 V C 177.40 - 53 V CA 65.88 - 53 V CB 31.47 - 53 V N 118.14 - 54 V HA 3.58 - 54 V H 7.33 - 54 V C 177.09 - 54 V CA 66.22 - 54 V CB 31.45 - 54 V N 119.09 - 55 D HA 4.21 - 55 D H 8.41 - 55 D C 178.48 - 55 D CA 57.82 - 55 D CB 39.86 - 55 D N 120.28 - 56 K HA 4.16 - 56 K H 7.64 - 56 K C 179.48 - 56 K CA 58.41 - 56 K CB 31.94 - 56 K N 120.50 - 57 V HA 3.56 - 57 V H 8.49 - 57 V C 178.08 - 57 V CA 66.84 - 57 V CB 31.62 - 57 V N 122.26 - 58 M HA 4.24 - 58 M H 8.50 - 58 M C 177.10 - 58 M CA 57.74 - 58 M CB 30.84 - 58 M N 118.15 - 59 E HA 4.05 - 59 E H 8.10 - 59 E C 178.45 - 59 E CA 59.10 - 59 E CB 29.63 - 59 E N 117.22 - 60 T HA 4.03 - 60 T H 7.69 - 60 T C 175.10 - 60 T CA 65.98 - 60 T CB 68.71 - 60 T N 113.90 - 61 L HA 4.32 - 61 L H 7.81 - 61 L C 177.87 - 61 L CA 56.01 - 61 L CB 43.17 - 61 L N 119.62 - 62 D HA 4.54 - 62 D H 8.14 - 62 D C 176.13 - 62 D CA 54.32 - 62 D CB 40.26 - 62 D N 116.30 - 64 D HA 4.71 - 64 D H 8.37 - 64 D C 177.80 - 64 D CA 53.28 - 64 D CB 39.96 - 64 D N 116.60 - 66 D HA 4.56 - 66 D H 8.42 - 66 D C 177.23 - 66 D CA 53.63 - 66 D CB 40.14 - 66 D N 120.45 - 67 G HA2 4.10 - 67 G H 10.12 - 67 G HA3 3.48 - 67 G C 172.57 - 67 G CA 45.78 - 67 G N 113.06 - 68 E HA 4.82 - 68 E H 7.95 - 68 E C 175.08 - 68 E CA 55.16 - 68 E CB 34.33 - 68 E N 118.14 - 69 C HA 5.73 - 69 C H 9.51 - 69 C C 174.64 - 69 C CA 56.72 - 69 C CB 27.76 - 69 C N 124.56 - 70 D HA 5.19 - 70 D H 10.01 - 70 D C 175.46 - 70 D CA 53.04 - 70 D CB 40.58 - 70 D N 131.68 - 71 F HA 3.20 - 71 F H 9.02 - 71 F C 176.68 - 71 F CA 62.95 - 71 F CB 39.25 - 71 F N 118.17 - 72 Q HA 3.73 - 72 Q H 7.95 - 72 Q C 179.45 - 72 Q CA 59.63 - 72 Q CB 28.28 - 72 Q N 118.61 - 73 E HA 4.15 - 73 E H 8.94 - 73 E C 179.57 - 73 E CA 58.46 - 73 E CB 29.89 - 73 E N 122.33 - 74 F HA 4.20 - 74 F H 8.81 - 74 F C 176.77 - 74 F CA 60.40 - 74 F CB 39.37 - 74 F N 122.31 - 75 M HA 4.06 - 75 M H 8.35 - 75 M C 178.77 - 75 M CA 55.86 - 75 M CB 30.09 - 75 M N 119.52 - 76 A HA 4.08 - 76 A H 7.57 - 76 A C 180.00 - 76 A CA 55.47 - 76 A CB 17.65 - 76 A N 122.60 - 77 F HA 4.43 - 77 F H 7.50 - 77 F C 176.47 - 77 F CA 59.73 - 77 F CB 38.51 - 77 F N 120.89 - 78 V HA 2.98 - 78 V H 8.50 - 78 V C 179.59 - 78 V CA 66.66 - 78 V CB 31.32 - 78 V N 119.55 - 79 A HA 3.93 - 79 A H 8.56 - 79 A C 179.30 - 79 A CA 55.86 - 79 A CB 17.97 - 79 A N 124.17 - 80 M HA 4.09 - 80 M H 8.02 - 80 M C 178.66 - 80 M CA 59.59 - 80 M CB 32.65 - 80 M N 120.91 - 82 T HA 4.27 - 82 T H 8.67 - 82 T CA 68.35 - 82 T CB 68.73 - 82 T N 116.74 - 83 T HA 4.05 - 83 T H 8.12 - 83 T C 176.24 - 83 T CA 67.64 - 83 T CB 68.36 - 83 T N 117.23 - 84 A HA 4.23 - 84 A H 7.87 - 84 A CA 55.12 - 84 A CB 17.79 - 84 A N 125.08 - 85 C HA 4.08 - 85 C H 8.31 - 85 C CA 62.05 - 85 C CB 26.46 - 85 C N 116.83 - 86 H HA 4.07 - 86 H H 8.25 - 86 H C 176.09 - 86 H CA 59.89 - 86 H CB 29.03 - 86 H N 119.21 - 87 E HA 3.91 - 87 E H 7.91 - 87 E C 177.66 - 87 E CA 58.49 - 87 E CB 29.34 - 87 E N 117.25 - 88 F HA 4.33 - 88 F H 7.75 - 88 F C 176.59 - 88 F CA 59.21 - 88 F CB 38.98 - 88 F N 117.69 - -S2 -1 0.825518806924 M -2 0.827980327398 S -3 0.844299403544 E -4 0.857704154905 L -5 0.876142737348 E -6 0.885124391529 K -7 0.887417904472 A -9 0.887087260187 V -10 0.887525090468 A -11 0.894192411983 L -12 0.907695521336 I -13 0.924712190243 D -14 0.931056222095 V -15 0.929600025506 F -16 0.914713219464 H -17 0.897243171668 Q -18 0.868026568186 Y -19 0.833272037 S -20 0.804032345386 G -21 0.808645202765 R -22 0.821142259354 E -26 0.806608459129 H -27 0.870228342431 K -28 0.894996547935 L -29 0.897530023579 K -30 0.896955470258 K -31 0.878013856991 S -32 0.860356330844 E -33 0.847290162312 L -34 0.860399336974 K -35 0.881850129734 E -36 0.893507717824 L -37 0.891656740993 I -38 0.876217806951 N -39 0.873308254692 N -40 0.8725879405 E -41 0.873866078161 L -42 0.840918606145 S -43 0.820901456423 H -44 0.784126726069 F -45 0.759248005931 L -46 0.674311692421 E -47 0.624571202587 E -48 0.616984879872 I -49 0.679644124551 K -50 0.768811895925 E -51 0.836124642123 Q -52 0.877587778732 E -53 0.894879478987 V -54 0.902795987807 V -55 0.906972371037 D -56 0.892780946059 K -57 0.885117812054 V -58 0.870948686217 M -59 0.85991509889 E -60 0.828443564351 T -61 0.7848866435 L -62 0.758814110519 D -64 0.731913483356 D -66 0.766527083996 D -67 0.814494173033 G -68 0.844307183901 E -69 0.88246839113 C -70 0.902994014981 D -71 0.920375761813 F -72 0.911292972531 Q -73 0.887260092958 E -74 0.86187847819 F -75 0.843417855845 M -76 0.857438845183 A -77 0.873990570818 F -78 0.902389666686 V -79 0.902641481484 A -80 0.905997097479 M -82 0.905227422272 T -83 0.897770494019 T -84 0.888935619465 A -85 0.889081083229 C -86 0.888101831422 H -87 0.876658783516 E -88 0.866566661576 F - -pH -5.00 diff --git a/train_model/shifts/sNTnC.tab b/train_model/shifts/sNTnC.tab deleted file mode 100644 index d313040..0000000 --- a/train_model/shifts/sNTnC.tab +++ /dev/null @@ -1,553 +0,0 @@ - -DATA SEQUENCE ASMTDQQAEA RAFLSEEMIA EFKAAFDMFD ADGGGDISTK ELGTVMRMLG -DATA SEQUENCE QNPTKEELDA IIEEVDEDGS GTIDFEEFLV MMVRQMKEDA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %-4s %8.2f - - 1 A HA 4.14 - 1 A C 174.00 - 1 A CA 51.83 - 1 A CB 19.65 - 2 S HA 4.53 - 2 S C 174.03 - 2 S CA 58.44 - 3 M HA 4.69 - 3 M C 176.75 - 3 M CA 56.13 - 3 M CB 34.06 - 4 T HA 4.45 - 4 T H 8.05 - 4 T C 175.10 - 4 T CA 61.38 - 4 T CB 70.48 - 4 T N 114.51 - 5 D HA 4.46 - 5 D H 8.69 - 5 D C 178.62 - 5 D CA 57.41 - 5 D CB 40.38 - 5 D N 121.64 - 12 A HA 4.23 - 12 A H 7.68 - 12 A C 178.58 - 12 A CA 53.78 - 12 A CB 18.48 - 12 A N 119.16 - 13 F HA 4.44 - 13 F H 7.66 - 13 F C 175.62 - 13 F CA 59.30 - 13 F CB 41.06 - 13 F N 117.22 - 14 L HA 4.56 - 14 L H 7.40 - 14 L C 175.98 - 14 L CA 53.73 - 14 L CB 45.27 - 14 L N 117.52 - 15 S HA 4.62 - 15 S H 7.75 - 15 S C 175.32 - 15 S CA 56.42 - 15 S CB 65.69 - 15 S N 115.90 - 16 E HA 4.02 - 16 E H 9.12 - 16 E C 179.64 - 16 E CA 60.19 - 16 E CB 29.50 - 16 E N 121.62 - 17 E HA 4.12 - 17 E H 8.94 - 17 E C 179.15 - 17 E CA 60.13 - 17 E CB 29.23 - 17 E N 119.31 - 18 M HA 3.89 - 18 M H 7.77 - 18 M C 178.32 - 18 M CA 58.41 - 18 M N 119.91 - 19 I HA 3.75 - 19 I H 8.33 - 19 I C 177.63 - 19 I CA 67.06 - 19 I CB 37.89 - 19 I N 119.74 - 20 A HA 4.25 - 20 A H 7.98 - 20 A C 180.26 - 20 A CA 55.34 - 20 A CB 17.92 - 20 A N 120.49 - 21 E HA 4.16 - 21 E H 7.68 - 21 E C 178.82 - 21 E CA 58.28 - 21 E CB 29.09 - 21 E N 120.23 - 22 F HA 5.01 - 22 F H 8.83 - 22 F C 178.65 - 22 F CA 60.56 - 22 F CB 37.79 - 22 F N 118.57 - 23 K HA 3.99 - 23 K H 9.27 - 23 K C 177.22 - 23 K CA 58.56 - 23 K CB 31.25 - 23 K N 123.85 - 24 A HA 4.25 - 24 A H 7.66 - 24 A CA 55.07 - 24 A CB 17.75 - 24 A N 121.70 - 25 A HA 4.09 - 25 A H 7.69 - 25 A CA 53.87 - 25 A CB 18.46 - 25 A N 121.63 - 26 F HA 3.22 - 26 F C 176.71 - 26 F CA 62.49 - 26 F CB 39.83 - 27 D HA 4.22 - 27 D H 8.49 - 27 D C 177.92 - 27 D CA 57.20 - 27 D CB 40.03 - 27 D N 118.17 - 28 M HA 4.11 - 28 M H 7.46 - 28 M C 177.86 - 28 M CA 58.21 - 28 M N 117.21 - 29 F HA 4.20 - 29 F H 7.72 - 29 F C 177.78 - 29 F CA 58.25 - 29 F N 117.00 - 30 D HA 4.51 - 30 D H 8.00 - 30 D C 176.64 - 30 D CA 52.37 - 30 D CB 38.86 - 30 D N 118.01 - 31 A HA 4.09 - 31 A H 7.74 - 31 A C 179.10 - 31 A CA 55.06 - 31 A CB 19.44 - 31 A N 128.95 - 32 D HA 4.63 - 32 D H 8.13 - 32 D C 177.79 - 32 D CA 52.90 - 32 D CB 39.95 - 32 D N 112.80 - 33 G HA2 3.85 - 33 G H 8.03 - 33 G HA3 3.85 - 33 G C 175.80 - 33 G CA 46.96 - 33 G N 110.25 - 34 G HA2 4.11 - 34 G H 8.14 - 34 G HA3 4.00 - 34 G C 175.99 - 34 G CA 46.44 - 34 G N 108.02 - 35 G HA2 4.49 - 35 G H 10.72 - 35 G HA3 3.68 - 35 G C 173.24 - 35 G CA 45.15 - 35 G N 112.36 - 36 D HA 5.14 - 36 D H 7.75 - 36 D C 173.17 - 36 D CA 52.72 - 36 D CB 41.36 - 36 D N 114.68 - 37 I HA 4.95 - 37 I H 9.57 - 37 I C 175.81 - 37 I CA 60.18 - 37 I CB 39.99 - 37 I N 124.30 - 38 S HA 4.84 - 38 S H 8.70 - 38 S C 175.76 - 38 S CA 56.04 - 38 S CB 66.62 - 38 S N 122.48 - 39 T HA 3.83 - 39 T H 9.17 - 39 T C 177.06 - 39 T CA 67.26 - 39 T CB 68.43 - 39 T N 114.28 - 40 K HA 4.14 - 40 K H 7.89 - 40 K C 180.03 - 40 K CA 59.55 - 40 K CB 35.14 - 40 K N 120.86 - 41 E HA 4.13 - 41 E H 7.74 - 41 E C 179.74 - 41 E CA 59.03 - 41 E CB 29.84 - 41 E N 121.31 - 42 L HA 4.01 - 42 L H 8.76 - 42 L C 178.77 - 42 L CA 58.03 - 42 L CB 42.64 - 42 L N 121.05 - 43 G HA2 3.60 - 43 G H 8.64 - 43 G HA3 4.01 - 43 G C 175.40 - 43 G CA 48.34 - 43 G N 105.49 - 44 T HA 3.92 - 44 T H 7.93 - 44 T C 176.54 - 44 T CA 67.22 - 44 T CB 69.11 - 44 T N 118.28 - 45 V HA 3.58 - 45 V H 7.39 - 45 V C 177.58 - 45 V CA 66.62 - 45 V CB 31.55 - 45 V N 121.28 - 46 M HA 4.00 - 46 M H 8.35 - 46 M C 178.89 - 46 M CA 59.52 - 46 M N 117.01 - 47 R HA 4.72 - 47 R H 8.18 - 47 R C 181.20 - 47 R CA 59.18 - 47 R CB 30.00 - 47 R N 118.43 - 48 M HA 4.25 - 48 M H 7.87 - 48 M C 178.64 - 48 M CA 58.98 - 48 M CB 32.51 - 48 M N 122.97 - 49 L HA 4.39 - 49 L H 7.66 - 49 L C 177.30 - 49 L CA 54.78 - 49 L CB 41.76 - 49 L N 117.86 - 50 G HA2 4.25 - 50 G H 7.84 - 50 G HA3 3.81 - 50 G C 174.52 - 50 G CA 45.79 - 50 G N 106.79 - 51 Q HA 4.51 - 51 Q H 8.10 - 51 Q C 174.22 - 51 Q CA 54.16 - 51 Q CB 30.96 - 51 Q N 118.43 - 52 N HA 5.16 - 52 N H 8.68 - 52 N C 172.16 - 52 N CA 51.29 - 52 N CB 39.19 - 52 N N 116.58 - 53 P HA 4.79 - 53 P C 177.81 - 53 P CA 62.56 - 53 P CB 32.35 - 54 T HA 4.46 - 54 T H 8.67 - 54 T C 175.28 - 54 T CA 60.58 - 54 T CB 71.68 - 54 T N 112.84 - 55 K HA 3.90 - 55 K H 8.82 - 55 K C 178.34 - 55 K CA 60.36 - 55 K CB 32.50 - 55 K N 121.88 - 56 E HA 4.11 - 56 E H 8.77 - 56 E C 180.09 - 56 E CA 60.60 - 56 E CB 28.95 - 56 E N 116.97 - 57 E HA 3.99 - 57 E H 7.75 - 57 E C 179.39 - 57 E CA 59.36 - 57 E N 121.09 - 58 L HA 4.00 - 58 L H 8.06 - 58 L C 178.56 - 58 L CA 58.28 - 58 L CB 42.35 - 58 L N 119.69 - 59 D HA 4.32 - 59 D H 8.36 - 59 D C 179.00 - 59 D CA 57.47 - 59 D CB 40.00 - 59 D N 118.18 - 60 A HA 4.17 - 60 A H 7.68 - 60 A C 180.27 - 60 A CA 55.07 - 60 A CB 18.42 - 60 A N 121.97 - 61 I HA 3.67 - 61 I H 7.88 - 61 I C 178.29 - 61 I CA 65.41 - 61 I CB 38.17 - 61 I N 120.15 - 62 I HA 3.42 - 62 I H 7.53 - 62 I C 177.76 - 62 I CA 65.39 - 62 I CB 37.54 - 62 I N 117.54 - 63 E HA 4.00 - 63 E H 8.32 - 63 E C 178.29 - 63 E CA 59.39 - 63 E CB 29.93 - 63 E N 117.85 - 64 E HA 4.02 - 64 E H 7.41 - 64 E C 178.11 - 64 E CA 58.99 - 64 E N 115.00 - 65 V HA 4.60 - 65 V H 7.26 - 65 V C 175.85 - 65 V CA 61.06 - 65 V CB 33.17 - 65 V N 106.89 - 66 D HA 4.71 - 66 D H 7.72 - 66 D C 177.31 - 66 D CA 53.76 - 66 D CB 40.94 - 66 D N 121.69 - 67 E HA 4.23 - 67 E H 8.53 - 67 E C 176.96 - 67 E CA 59.36 - 67 E CB 31.77 - 67 E N 127.34 - 68 D HA 4.76 - 68 D H 8.00 - 68 D C 177.69 - 68 D CA 52.55 - 68 D CB 40.37 - 68 D N 114.64 - 69 G HA2 3.82 - 69 G H 7.74 - 69 G HA3 3.89 - 69 G C 175.34 - 69 G CA 47.27 - 69 G N 108.84 - 70 S HA 4.23 - 70 S H 8.55 - 70 S C 176.25 - 70 S CA 60.25 - 70 S CB 65.02 - 70 S N 116.83 - 71 G HA2 3.45 - 71 G H 10.99 - 71 G HA3 4.14 - 71 G C 172.80 - 71 G CA 45.81 - 71 G N 116.67 - 72 T HA 4.91 - 72 T H 7.68 - 72 T C 173.62 - 72 T CA 58.29 - 72 T CB 73.82 - 72 T N 107.55 - 73 I HA 5.09 - 73 I H 9.13 - 73 I C 176.31 - 73 I CA 60.56 - 73 I CB 40.72 - 73 I N 124.81 - 74 D HA 5.28 - 74 D H 9.52 - 74 D C 175.84 - 74 D CA 53.30 - 74 D CB 41.34 - 74 D N 130.64 - 75 F HA 3.47 - 75 F H 8.79 - 75 F C 176.47 - 75 F CA 61.70 - 75 F CB 38.61 - 75 F N 118.14 - 76 E HA 3.79 - 76 E H 7.75 - 76 E C 180.30 - 76 E CA 59.12 - 76 E CB 28.30 - 76 E N 116.05 - 77 E HA 4.15 - 77 E H 8.21 - 77 E C 178.80 - 77 E CA 58.08 - 77 E CB 29.89 - 77 E N 119.17 - 78 F HA 4.00 - 78 F H 8.82 - 78 F C 177.31 - 78 F CA 61.34 - 78 F CB 40.09 - 78 F N 121.86 - 79 L HA 3.44 - 79 L H 8.00 - 79 L C 179.15 - 79 L CA 58.16 - 79 L CB 41.09 - 79 L N 118.49 - 80 V HA 3.27 - 80 V H 7.28 - 80 V C 178.18 - 80 V CA 67.28 - 80 V CB 31.20 - 80 V N 118.60 - 81 M HA 3.69 - 81 M H 7.90 - 81 M C 178.31 - 81 M CA 59.43 - 81 M CB 33.47 - 81 M N 119.59 - 82 M HA 4.08 - 82 M H 8.04 - 82 M C 179.16 - 82 M CA 56.23 - 82 M CB 32.50 - 82 M N 116.82 - 83 V HA 3.65 - 83 V H 8.43 - 83 V C 178.17 - 83 V CA 67.25 - 83 V CB 31.53 - 83 V N 120.87 - 88 E HA 4.23 - 88 E H 7.86 - 88 E C 176.59 - 88 E CA 57.42 - 88 E CB 30.30 - 88 E N 119.98 - 89 D HA 4.65 - 89 D H 8.08 - 89 D C 175.02 - 89 D CA 54.64 - 89 D CB 41.51 - 89 D N 120.74 - 90 A HA 4.13 - 90 A H 7.60 - 90 A C 170.54 - 90 A CA 54.16 - 90 A CB 20.17 - 90 A N 128.96 - -S2 -1 0.300168021647 A -2 0.346540364275 S -3 0.472549993969 M -4 0.65820237535 T -5 0.844423056413 D -12 0.786201718499 A -13 0.791666133387 F -14 0.828204815726 L -15 0.854463070254 S -16 0.888553225403 E -17 0.89877383843 E -18 0.90281801484 M -19 0.898092600951 I -20 0.89147375958 A -21 0.880011835929 E -22 0.86622875713 F -23 0.831353205306 K -24 0.83231288826 A -25 0.84760167156 A -26 0.893282459138 F -27 0.897401774738 D -28 0.871782810838 M -29 0.837601057895 F -30 0.80867388335 D -31 0.794315902439 A -32 0.770876518042 D -33 0.769025459959 G -34 0.778551042634 G -35 0.818555683907 G -36 0.843906448609 D -37 0.870424386472 I -38 0.882360546798 S -39 0.899069083699 T -40 0.894376934852 K -41 0.881012461196 E -42 0.870604871312 L -43 0.874361477429 G -44 0.89343672181 T -45 0.906342571075 V -46 0.912653102654 M -47 0.897085474144 R -48 0.849637240648 M -49 0.787160450677 L -50 0.735620454845 G -51 0.721645540442 Q -52 0.70893930826 N -53 0.73824627503 P -54 0.780196653626 T -55 0.859579659277 K -56 0.896363579237 E -57 0.905939846749 E -58 0.899447267229 L -59 0.898042489904 D -60 0.895609600522 A -61 0.90163422828 I -62 0.906408134145 I -63 0.907400507172 E -64 0.895798710172 E -65 0.875229563232 V -66 0.846269596206 D -67 0.825623974303 E -68 0.80075843104 D -69 0.802573546926 G -70 0.820507214475 S -71 0.856677714484 G -72 0.880243062747 T -73 0.888027994127 I -74 0.898462018638 D -75 0.906087870599 F -76 0.908545359737 E -77 0.900693449859 E -78 0.901781282187 F -79 0.909353270325 L -80 0.915526923167 V -81 0.911496826332 M -82 0.901767420009 M -83 0.900785379891 V -88 0.673001809717 E -89 0.633413130171 D -90 0.600309314202 A - -pH -5.00 diff --git a/train_model/shifts/sap_sh2d1a.tab b/train_model/shifts/sap_sh2d1a.tab deleted file mode 100644 index 06c7464..0000000 --- a/train_model/shifts/sap_sh2d1a.tab +++ /dev/null @@ -1,663 +0,0 @@ - -DATA SEQUENCE MDAVAVYHGK ISRETGEKLL LATGLDGSYL LRDSESVPGV YCLCVLYHGY -DATA SEQUENCE IYTYRVSQTE TGSWSAETAP GVHKRYFRKI KNLISAFQKP DQGIVIPLQY -DATA SEQUENCE PVEK - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %-4s %8.2f - - 4 V N 119.45 - 4 V H 7.92 - 4 V CA 60.62 - 4 V HA 4.29 - 4 V CB 33.37 - 4 V C 176.96 - 6 V N 103.97 - 6 V H 7.12 - 6 V CA 60.36 - 6 V HA 4.64 - 6 V CB 31.29 - 6 V C 174.62 - 7 Y N 123.65 - 7 Y H 7.85 - 7 Y CA 55.81 - 7 Y HA 5.54 - 7 Y CB 38.04 - 7 Y C 175.52 - 8 H N 127.89 - 8 H H 9.19 - 8 H CA 57.12 - 8 H HA 4.06 - 8 H CB 33.58 - 8 H C 174.95 - 9 G N 105.70 - 9 G H 5.60 - 9 G CA 46.13 - 9 G HA3 3.39 - 9 G HA2 3.68 - 9 G C 174.64 - 10 K N 128.55 - 10 K H 8.56 - 10 K CA 56.20 - 10 K HA 4.57 - 10 K CB 30.56 - 10 K C 176.81 - 11 I N 116.95 - 11 I H 7.46 - 11 I CA 59.56 - 11 I HA 4.69 - 11 I CB 40.73 - 11 I C 175.62 - 12 S N 118.08 - 12 S H 8.71 - 12 S CA 56.99 - 12 S HA 4.37 - 12 S CB 65.30 - 12 S C 174.66 - 13 R N 122.46 - 13 R H 9.03 - 13 R CA 59.24 - 13 R HA 3.83 - 13 R CB 30.56 - 13 R C 179.92 - 14 E N 119.68 - 14 E H 8.95 - 14 E CA 59.86 - 14 E HA 3.84 - 14 E CB 29.60 - 14 E C 178.08 - 15 T N 119.55 - 15 T H 8.21 - 15 T CA 67.62 - 15 T HA 4.29 - 15 T CB 66.89 - 15 T C 176.34 - 16 G N 108.17 - 16 G H 8.32 - 16 G CA 47.56 - 16 G HA3 3.42 - 16 G HA2 3.72 - 16 G C 174.64 - 17 E N 118.38 - 17 E H 7.96 - 17 E CA 59.34 - 17 E HA 3.74 - 17 E CB 29.42 - 17 E C 178.32 - 18 K N 117.73 - 18 K H 8.00 - 18 K CA 59.83 - 18 K HA 3.83 - 18 K CB 32.18 - 18 K C 180.17 - 19 L N 120.13 - 19 L H 8.34 - 19 L CA 57.50 - 19 L HA 3.94 - 19 L CB 42.76 - 19 L C 179.78 - 20 L N 117.04 - 20 L H 7.49 - 20 L CA 57.30 - 20 L HA 4.13 - 20 L CB 41.57 - 20 L C 179.77 - 21 L N 121.89 - 21 L H 8.96 - 21 L CA 57.99 - 21 L HA 3.85 - 21 L CB 41.66 - 21 L C 179.83 - 22 A N 119.09 - 22 A H 7.71 - 22 A CA 54.11 - 22 A HA 4.07 - 22 A CB 18.39 - 22 A C 179.45 - 25 L N 121.20 - 25 L H 7.39 - 25 L CA 52.88 - 25 L HA 4.67 - 25 L CB 43.92 - 25 L C 175.77 - 26 D N 128.56 - 26 D H 8.89 - 26 D CA 55.66 - 26 D HA 4.65 - 26 D CB 40.50 - 26 D C 177.76 - 27 G N 108.86 - 27 G H 9.95 - 27 G CA 45.22 - 27 G HA3 3.71 - 27 G HA2 4.63 - 27 G C 176.51 - 28 S N 121.79 - 28 S H 8.32 - 28 S CA 58.97 - 28 S HA 6.37 - 28 S CB 63.61 - 28 S C 173.73 - 29 Y N 118.81 - 29 Y H 8.27 - 29 Y CA 55.92 - 29 Y HA 6.27 - 29 Y CB 43.52 - 29 Y C 171.89 - 30 L N 112.36 - 30 L H 8.83 - 30 L CA 54.12 - 30 L HA 4.74 - 30 L CB 44.17 - 30 L C 173.79 - 31 L N 122.21 - 31 L H 8.94 - 31 L CA 53.18 - 31 L HA 5.80 - 31 L CB 48.07 - 31 L C 174.35 - 32 R N 121.34 - 32 R H 8.97 - 32 R CA 53.69 - 32 R HA 5.42 - 32 R CB 33.66 - 32 R C 173.99 - 33 D N 125.10 - 33 D H 8.69 - 33 D CA 55.89 - 33 D HA 4.76 - 33 D CB 40.05 - 33 D C 177.29 - 34 S N 116.86 - 34 S H 8.32 - 34 S CA 57.77 - 34 S HA 4.84 - 34 S CB 63.62 - 34 S C 176.92 - 35 E N 130.96 - 35 E H 11.36 - 35 E CA 57.80 - 35 E HA 4.31 - 35 E CB 30.93 - 35 E C 177.78 - 36 S N 112.97 - 36 S H 8.31 - 36 S CA 59.25 - 36 S HA 4.57 - 36 S CB 64.92 - 36 S C 174.35 - 37 V N 124.55 - 37 V H 7.96 - 37 V CA 59.31 - 37 V HA 4.50 - 37 V CB 33.23 - 38 P CA 63.45 - 38 P HA 4.36 - 38 P CB 31.72 - 38 P C 177.92 - 39 G N 111.69 - 39 G H 8.53 - 39 G CA 45.35 - 39 G HA3 3.69 - 39 G HA2 4.21 - 39 G C 173.14 - 40 V N 120.25 - 40 V H 7.44 - 40 V CA 60.95 - 40 V HA 4.62 - 40 V CB 33.23 - 40 V C 174.63 - 41 Y N 125.02 - 41 Y H 9.31 - 41 Y CA 56.53 - 41 Y HA 5.22 - 41 Y CB 41.40 - 41 Y C 174.45 - 42 C N 119.45 - 42 C H 9.94 - 42 C CA 57.40 - 42 C HA 5.07 - 42 C CB 29.44 - 42 C C 173.16 - 43 L N 131.12 - 43 L H 9.53 - 43 L CA 54.30 - 43 L HA 5.02 - 43 L CB 42.98 - 43 L C 174.33 - 44 C N 128.23 - 44 C H 9.18 - 44 C CA 57.59 - 44 C HA 5.17 - 44 C CB 30.01 - 44 C C 173.12 - 45 V N 123.84 - 45 V H 9.56 - 45 V CA 59.31 - 45 V HA 5.42 - 45 V CB 35.91 - 45 V C 173.94 - 46 L N 129.89 - 46 L H 8.70 - 46 L CA 54.78 - 46 L HA 5.02 - 46 L CB 43.95 - 46 L C 175.94 - 47 Y N 126.78 - 47 Y H 9.72 - 47 Y CA 58.11 - 47 Y HA 4.83 - 47 Y CB 40.16 - 47 Y C 174.65 - 48 H N 126.83 - 48 H H 9.85 - 48 H CA 54.54 - 48 H HA 4.21 - 48 H CB 26.92 - 49 G N 103.50 - 49 G H 8.64 - 49 G CA 45.36 - 49 G HA3 3.32 - 49 G HA2 3.98 - 49 G C 171.69 - 50 Y N 116.15 - 50 Y H 7.78 - 50 Y CA 56.58 - 50 Y HA 4.88 - 50 Y CB 42.25 - 50 Y C 173.57 - 51 I N 121.36 - 51 I H 8.86 - 51 I CA 59.52 - 51 I HA 4.58 - 51 I CB 36.48 - 51 I C 177.12 - 52 Y N 133.94 - 52 Y H 9.55 - 52 Y CA 59.33 - 52 Y HA 4.62 - 52 Y CB 38.66 - 52 Y C 175.70 - 53 T N 121.61 - 53 T H 9.04 - 53 T CA 62.15 - 53 T HA 5.14 - 53 T CB 70.40 - 53 T C 172.21 - 54 Y N 128.72 - 54 Y H 9.78 - 54 Y CA 55.95 - 54 Y HA 4.89 - 54 Y CB 39.66 - 54 Y C 176.07 - 55 R N 126.40 - 55 R H 9.48 - 55 R CA 57.66 - 55 R HA 5.07 - 55 R CB 29.90 - 55 R C 176.65 - 56 V N 127.07 - 56 V H 9.84 - 56 V CA 61.19 - 56 V HA 5.21 - 56 V CB 34.91 - 56 V C 174.27 - 57 S N 119.28 - 57 S H 9.00 - 57 S CA 57.04 - 57 S HA 5.37 - 57 S CB 66.60 - 57 S C 172.53 - 58 Q N 123.16 - 58 Q H 8.99 - 58 Q CA 53.47 - 58 Q HA 4.83 - 58 Q CB 30.44 - 58 Q C 177.31 - 59 T N 116.25 - 59 T H 8.80 - 59 T CA 60.45 - 59 T HA 4.52 - 59 T CB 71.02 - 59 T C 176.91 - 60 E N 120.87 - 60 E H 9.29 - 60 E CA 58.79 - 60 E HA 4.14 - 60 E CB 29.09 - 60 E C 177.40 - 61 T N 107.06 - 61 T H 7.54 - 61 T CA 61.30 - 61 T HA 4.35 - 61 T CB 68.82 - 61 T C 175.74 - 62 G N 110.63 - 62 G H 7.84 - 62 G CA 45.18 - 62 G HA3 3.56 - 62 G HA2 4.31 - 62 G C 174.19 - 63 S N 115.37 - 63 S H 7.20 - 63 S CA 57.91 - 63 S HA 4.84 - 63 S CB 64.39 - 63 S C 172.40 - 64 W N 122.27 - 64 W H 9.67 - 64 W CA 56.55 - 64 W HA 5.41 - 64 W CB 32.50 - 64 W C 176.70 - 65 S N 113.27 - 65 S H 9.03 - 65 S CA 57.77 - 65 S HA 4.92 - 65 S CB 66.37 - 65 S C 172.48 - 66 A N 126.49 - 66 A H 9.80 - 66 A CA 49.52 - 66 A HA 5.51 - 66 A CB 21.07 - 66 A C 177.40 - 67 E N 123.12 - 67 E H 8.62 - 67 E CA 58.67 - 67 E HA 4.16 - 67 E CB 30.10 - 67 E C 176.31 - 68 T N 124.28 - 68 T H 8.91 - 68 T CA 62.63 - 68 T HA 4.73 - 68 T CB 72.06 - 68 T C 171.83 - 69 A N 130.20 - 69 A H 8.57 - 69 A CA 50.79 - 69 A HA 4.37 - 69 A CB 17.71 - 72 V N 122.46 - 72 V H 7.46 - 72 V CA 61.07 - 72 V HA 3.98 - 72 V CB 32.41 - 72 V C 175.73 - 73 H N 126.10 - 73 H H 8.79 - 73 H CA 56.15 - 73 H HA 4.46 - 73 H CB 28.41 - 73 H C 174.71 - 74 K N 130.22 - 74 K H 8.67 - 74 K CA 57.26 - 74 K HA 4.05 - 74 K CB 33.67 - 74 K C 175.10 - 75 R N 123.74 - 75 R H 8.14 - 75 R CA 54.78 - 75 R HA 4.25 - 75 R CB 33.70 - 75 R C 174.36 - 76 Y N 120.58 - 76 Y H 8.18 - 76 Y CA 56.28 - 76 Y HA 5.17 - 76 Y CB 41.13 - 76 Y C 175.70 - 77 F N 119.72 - 77 F H 9.58 - 77 F CA 56.50 - 77 F HA 5.03 - 77 F CB 43.24 - 77 F C 176.34 - 78 R N 123.82 - 78 R H 9.56 - 78 R CA 58.79 - 78 R HA 4.36 - 78 R CB 30.55 - 78 R C 176.10 - 79 K N 112.44 - 79 K H 7.49 - 79 K CA 53.53 - 79 K HA 4.97 - 79 K CB 36.05 - 79 K C 177.55 - 80 I N 127.62 - 80 I H 9.12 - 80 I CA 62.77 - 80 I HA 3.24 - 80 I CB 35.65 - 80 I C 177.95 - 81 K N 120.03 - 81 K H 8.66 - 81 K CA 59.26 - 81 K HA 3.77 - 81 K CB 31.73 - 81 K C 177.90 - 82 N N 116.42 - 82 N H 7.03 - 82 N CA 55.18 - 82 N HA 4.49 - 82 N CB 39.18 - 82 N C 176.21 - 83 L N 125.15 - 83 L H 6.83 - 83 L CA 58.41 - 83 L HA 2.00 - 83 L CB 41.46 - 83 L C 176.77 - 84 I N 117.87 - 84 I H 7.67 - 84 I CA 64.51 - 84 I HA 3.12 - 84 I CB 37.07 - 84 I C 177.32 - 85 S N 111.70 - 85 S H 7.71 - 85 S CA 61.29 - 85 S HA 4.05 - 85 S CB 62.71 - 85 S C 177.73 - 86 A N 123.94 - 86 A H 7.44 - 86 A CA 54.79 - 86 A HA 3.89 - 86 A CB 18.64 - 86 A C 179.67 - 87 F N 112.12 - 87 F H 7.14 - 87 F CA 58.18 - 87 F HA 4.51 - 87 F CB 36.96 - 87 F C 177.00 - 88 Q N 120.85 - 88 Q H 7.54 - 88 Q CA 56.72 - 88 Q HA 4.45 - 88 Q CB 29.29 - 88 Q C 176.26 - 89 K N 118.64 - 89 K H 6.94 - 89 K CA 53.97 - 89 K HA 4.50 - 89 K CB 31.73 - 90 P CA 62.69 - 90 P HA 4.26 - 90 P CB 32.11 - 90 P C 177.74 - 91 D N 119.92 - 91 D H 8.92 - 91 D CA 54.88 - 91 D HA 4.32 - 91 D CB 39.32 - 91 D C 174.65 - 92 Q N 114.72 - 92 Q H 8.66 - 92 Q CA 53.51 - 92 Q HA 4.39 - 92 Q CB 30.49 - 92 Q C 176.03 - 93 G N 105.91 - 93 G H 8.69 - 93 G CA 45.98 - 93 G HA3 3.69 - 93 G HA2 4.36 - 93 G C 174.82 - 94 I N 112.28 - 94 I H 7.65 - 94 I CA 59.58 - 94 I HA 4.82 - 94 I CB 40.46 - 94 I C 177.62 - 95 V N 115.56 - 95 V H 7.09 - 95 V CA 64.74 - 95 V HA 3.36 - 95 V CB 31.14 - 95 V C 173.31 - 96 I N 118.45 - 96 I H 6.86 - 96 I CA 57.11 - 96 I HA 4.40 - 96 I CB 41.17 - 97 P CA 62.51 - 97 P HA 4.29 - 97 P CB 31.52 - 97 P C 175.54 - 98 L N 117.70 - 98 L H 7.36 - 98 L CA 54.48 - 98 L HA 3.62 - 98 L CB 37.64 - 98 L C 176.63 - 99 Q N 125.14 - 99 Q H 8.44 - 99 Q CA 57.49 - 99 Q HA 4.37 - 99 Q CB 33.82 - 100 Y N 119.10 - 100 Y H 7.85 - 100 Y CA 54.10 - 100 Y HA 5.37 - 100 Y CB 39.57 - 101 P CA 62.50 - 101 P HA 3.08 - 101 P CB 32.72 - 101 P C 177.01 - 102 V N 126.82 - 102 V H 8.23 - 102 V CA 61.87 - 102 V HA 4.16 - 102 V CB 30.27 - 102 V C 175.70 - 103 E N 126.37 - 103 E H 8.41 - 103 E CA 55.99 - 103 E HA 4.11 - 103 E CB 30.69 - 103 E C 176.41 - -S2 -4 0.856811805151 V -6 0.891049734522 V -7 0.889908875694 Y -8 0.871846672723 H -9 0.853380635997 G -10 0.823189931583 K -11 0.82523821765 I -12 0.833616592944 S -13 0.875296244753 R -14 0.887004390144 E -15 0.892392399701 T -16 0.887248734152 G -17 0.892315636445 E -18 0.894300953034 K -19 0.889186643219 L -20 0.878473479573 L -21 0.869745934596 L -22 0.86105170562 A -25 0.866060890177 L -26 0.877180383593 D -27 0.895010728418 G -28 0.918090916036 S -29 0.936436790126 Y -30 0.941029019363 L -31 0.935152915416 L -32 0.913863936689 R -33 0.889809549175 D -34 0.856338657214 S -35 0.82937219445 E -36 0.741638738898 S -37 0.691449882522 V -38 0.671649473305 P -39 0.732464123452 G -40 0.801482429129 V -41 0.858171795218 Y -42 0.883794445864 C -43 0.901637687254 L -44 0.90794460005 C -45 0.909760776902 V -46 0.886237413985 L -47 0.863726162846 Y -48 0.851518454947 H -49 0.852760777201 G -50 0.858003561853 Y -51 0.861001167375 I -52 0.86619043091 Y -53 0.875683912364 T -54 0.886620393961 Y -55 0.898498560368 R -56 0.904891183641 V -57 0.891461485113 S -58 0.86882606023 Q -59 0.836554448204 T -60 0.804094977737 E -61 0.774249335118 T -62 0.770059591741 G -63 0.797570887233 S -64 0.846702414648 W -65 0.879725202881 S -66 0.892443868251 A -67 0.868573553733 E -68 0.844962166187 T -69 0.783420876328 A -72 0.717201976151 V -73 0.730046883446 H -74 0.762858333661 K -75 0.788630379455 R -76 0.818238226015 Y -77 0.845977754405 F -78 0.869614384492 R -79 0.896189463778 K -80 0.899784933117 I -81 0.906357972452 K -82 0.909717210429 N -83 0.925089765696 L -84 0.922274916784 I -85 0.906899510477 S -86 0.862639985146 A -87 0.805276441896 F -88 0.751819218593 Q -89 0.734956877304 K -90 0.747857768667 P -91 0.774972240378 D -92 0.801743525429 Q -93 0.832356970993 G -94 0.870389510343 I -95 0.889599042714 V -96 0.884681546589 I -97 0.859377846696 P -98 0.846471489939 L -99 0.844920354512 Q -100 0.852016593869 Y -101 0.831474427607 P -102 0.75543909623 V -103 0.715197244884 E - -pH -5.00 diff --git a/train_model/shifts/snase.tab b/train_model/shifts/snase.tab deleted file mode 100644 index 17a6e37..0000000 --- a/train_model/shifts/snase.tab +++ /dev/null @@ -1,743 +0,0 @@ -REMARK # STAPHYLOCOCCAL NUCLEASE (received from D. Torchia 05/97) -REMARK # Most Glutamates don't have CB shifts! -REMARK # 1 7 L N 122.22 -REMARK # 1 7 L C 176.80 -REMARK # 1 7 L CA 54.99 -REMARK # 1 7 L HA 4.56 -REMARK # 1 7 L CB 41.89 -REMARK # 1 8 H N 119.64 -REMARK # 1 8 H C 173.76 -REMARK # 1 8 H CA 55.66 -REMARK # 1 8 H HA 4.92 -REMARK # 1 8 H CB 32.50 -REMARK # 1 43 E C 178.71 -REMARK # 1 43 E CA 56.03 -REMARK # 1 43 E HA 4.47 -REMARK # 1 44 T N 111.50 -REMARK # 1 44 T C 174.73 -REMARK # 1 44 T CA 63.02 -REMARK # 1 44 T HA 4.43 -REMARK # 1 44 T CB 69.42 -REMARK # 1 45 K N 123.10 -REMARK # 1 45 K C 175.97 -REMARK # 1 45 K CA 56.03 -REMARK # 1 45 K HA 4.31 -REMARK # 1 45 K CB 33.04 -REMARK # sequence 142-149: ENDADSGQ (no coord!) - -DATA FIRST_RESID 1 -DATA SEQUENCE ATSTKKLHKE PATLIKAIDG DTVKLMYKGQ PMTFRLLLVD TPETKHPKKG -DATA SEQUENCE VEKYGPEASA FTKKMVENAK KIEVEFNKGQ RTDKYGRGLA YIYADGKMVN -DATA SEQUENCE EALVRQGLAK VAYVYKPNNT HEQHLRKSEA QAKKEKLNIW S - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 9 K N 123.900 - 9 K C 176.530 - 9 K CA 56.100 - 9 K HA 4.870 - 9 K CB 35.120 - 10 E N 123.200 - 10 E C 173.510 - 10 E CA 53.610 - 10 E HA 5.040 - 10 E CB 33.520 - 11 P C 175.600 - 11 P CA 63.470 - 11 P HA 4.940 - 11 P CB 33.410 - 12 A N 112.000 - 12 A C 175.570 - 12 A CA 51.750 - 12 A HA 4.990 - 12 A CB 25.080 - 13 T N 108.840 - 13 T C 174.180 - 13 T CA 60.570 - 13 T HA 4.720 - 13 T CB 71.730 - 14 L N 125.070 - 14 L C 176.870 - 14 L CA 56.960 - 14 L HA 4.140 - 14 L CB 43.190 - 15 I N 124.600 - 15 I C 175.870 - 15 I CA 64.290 - 15 I HA 4.230 - 15 I CB 39.210 - 16 K N 114.450 - 16 K C 174.200 - 16 K CA 56.700 - 16 K HA 4.440 - 16 K CB 35.940 - 17 A N 129.360 - 17 A C 175.790 - 17 A CA 52.680 - 17 A HA 4.440 - 17 A CB 18.380 - 18 I N 124.290 - 18 I C 175.540 - 18 I CA 63.470 - 18 I HA 4.100 - 18 I CB 38.360 - 19 D N 118.950 - 19 D C 176.620 - 19 D CA 53.980 - 19 D HA 4.670 - 19 D CB 40.110 - 20 G N 103.830 - 20 G C 173.860 - 20 G CA 48.220 - 20 G HA2 3.750 - 20 G HA3 3.710 - 21 D N 111.780 - 21 D C 176.820 - 21 D CA 52.310 - 21 D HA 4.890 - 21 D CB 41.330 - 22 T N 117.600 - 22 T C 172.950 - 22 T CA 61.980 - 22 T HA 5.600 - 22 T CB 72.960 - 23 V N 120.740 - 23 V C 172.010 - 23 V CA 60.450 - 23 V HA 4.650 - 23 V CB 36.760 - 24 K N 127.320 - 24 K C 175.250 - 24 K CA 56.330 - 24 K HA 5.430 - 24 K CB 35.010 - 25 L N 127.270 - 25 L C 174.460 - 25 L CA 53.350 - 25 L HA 5.200 - 25 L CB 45.800 - 26 M N 122.100 - 26 M C 175.290 - 26 M CA 54.730 - 26 M HA 4.880 - 26 M CB 31.920 - 27 Y N 129.600 - 27 Y C 174.060 - 27 Y CA 56.960 - 27 Y HA 5.040 - 27 Y CB 42.190 - 28 K N 127.500 - 28 K C 177.060 - 28 K CA 57.520 - 28 K HA 3.590 - 28 K CB 30.100 - 29 G N 102.400 - 29 G C 174.620 - 29 G CA 45.690 - 29 G HA2 4.090 - 29 G HA3 3.560 - 30 Q N 119.300 - 30 Q C 173.490 - 30 Q CA 52.610 - 30 Q HA 5.030 - 30 Q CB 31.850 - 31 P C 177.410 - 31 P CA 62.910 - 31 P HA 4.860 - 31 P CB 32.220 - 32 M N 125.700 - 32 M C 174.640 - 32 M CA 56.030 - 32 M HA 4.650 - 33 T N 124.180 - 33 T C 173.170 - 33 T CA 64.290 - 33 T HA 4.500 - 33 T CB 68.490 - 34 F N 125.760 - 34 F C 173.520 - 34 F CA 57.520 - 34 F HA 4.940 - 34 F CB 42.820 - 35 R N 124.730 - 35 R C 174.410 - 35 R CA 52.120 - 35 R HA 4.980 - 36 L N 124.770 - 36 L C 177.920 - 36 L CA 56.400 - 36 L HA 4.360 - 36 L CB 42.560 - 37 L N 121.930 - 37 L C 178.080 - 37 L CA 56.330 - 37 L HA 3.950 - 37 L CB 45.910 - 38 L N 111.620 - 38 L C 175.180 - 38 L CA 56.480 - 38 L HA 4.340 - 38 L CB 40.850 - 39 V N 103.850 - 39 V C 176.580 - 39 V CA 57.590 - 39 V HA 5.750 - 39 V CB 37.610 - 40 D N 119.160 - 40 D C 176.950 - 40 D CA 54.470 - 40 D HA 5.210 - 40 D CB 43.940 - 41 T N 119.620 - 41 T C 173.000 - 41 T CA 58.820 - 41 T HA 5.200 - 41 T CB 68.380 - 42 P C 176.280 - 42 P CA 62.350 - 42 P HA 4.660 - 42 P CB 32.960 - 56 P C 179.140 - 56 P CA 65.890 - 56 P HA 4.170 - 57 E C 179.780 - 57 E CA 61.800 - 57 E HA 4.010 - 58 A N 124.200 - 58 A C 178.890 - 58 A CA 56.030 - 58 A HA 4.170 - 58 A CB 18.640 - 59 S N 111.660 - 59 S C 177.070 - 59 S CA 61.980 - 59 S HA 3.720 - 59 S CB 63.170 - 60 A N 122.280 - 60 A C 179.340 - 60 A CA 55.290 - 60 A HA 4.060 - 60 A CB 18.450 - 61 F N 121.400 - 61 F C 178.250 - 61 F CA 61.980 - 61 F HA 4.040 - 61 F CB 40.220 - 62 T N 120.290 - 62 T C 175.590 - 62 T CA 68.120 - 62 T HA 3.590 - 62 T CB 68.310 - 63 K N 120.060 - 63 K C 177.040 - 63 K CA 60.490 - 63 K HA 3.590 - 63 K CB 33.630 - 64 K N 117.290 - 64 K C 178.870 - 64 K CA 59.450 - 64 K HA 3.950 - 64 K CB 32.290 - 65 M N 116.290 - 65 M C 179.250 - 65 M CA 60.050 - 65 M HA 3.920 - 65 M CB 32.780 - 66 V N 107.760 - 66 V C 177.640 - 66 V CA 64.510 - 66 V HA 4.150 - 66 V CB 31.770 - 67 E N 121.170 - 67 E C 178.060 - 67 E CA 59.380 - 67 E HA 3.970 - 68 N N 113.440 - 68 N C 174.670 - 68 N CA 53.420 - 68 N HA 4.680 - 68 N CB 39.210 - 69 A N 121.290 - 69 A C 177.930 - 69 A CA 51.560 - 69 A HA 4.540 - 69 A CB 19.570 - 70 K N 125.560 - 70 K C 177.920 - 70 K CA 57.890 - 70 K HA 4.360 - 70 K CB 32.520 - 71 K N 121.360 - 71 K C 174.830 - 71 K CA 55.660 - 71 K HA 4.650 - 71 K CB 35.750 - 72 I N 129.060 - 72 I C 175.470 - 72 I CA 58.930 - 72 I HA 5.220 - 72 I CB 38.540 - 73 E N 123.300 - 73 E C 175.150 - 73 E CA 53.720 - 73 E HA 5.270 - 73 E CB 36.610 - 74 V N 117.190 - 74 V C 174.290 - 74 V CA 59.750 - 74 V HA 4.610 - 74 V CB 34.530 - 75 E N 126.800 - 75 E C 175.730 - 75 E CA 54.610 - 75 E HA 5.170 - 75 E CB 36.310 - 76 F N 126.630 - 76 F C 175.730 - 76 F CA 59.750 - 76 F HA 4.750 - 76 F CB 40.220 - 77 N N 123.190 - 77 N C 177.800 - 77 N CA 52.120 - 77 N HA 5.330 - 77 N CB 43.420 - 78 K N 119.130 - 78 K C 177.220 - 78 K CA 58.080 - 78 K HA 4.230 - 78 K CB 33.780 - 79 G N 110.840 - 79 G C 173.810 - 79 G CA 44.790 - 79 G HA2 4.370 - 79 G HA3 3.320 - 80 Q N 124.850 - 80 Q C 177.160 - 80 Q CA 57.220 - 80 Q HA 4.170 - 80 Q CB 29.540 - 81 R N 120.170 - 81 R C 176.440 - 81 R CA 57.960 - 81 R HA 4.620 - 82 T N 107.800 - 82 T C 174.730 - 82 T CA 58.630 - 82 T HA 5.530 - 82 T CB 72.770 - 83 D N 121.600 - 83 D C 179.300 - 83 D CA 52.120 - 83 D HA 4.640 - 83 D CB 42.450 - 84 K N 116.000 - 84 K C 176.220 - 84 K CA 57.820 - 84 K HA 4.100 - 84 K CB 31.400 - 85 Y N 120.620 - 85 Y C 176.190 - 85 Y CA 57.890 - 85 Y HA 4.680 - 85 Y CB 38.730 - 86 G N 109.280 - 86 G C 174.430 - 86 G CA 45.610 - 86 G HA2 4.180 - 86 G HA3 3.610 - 87 R N 121.630 - 87 R C 177.210 - 87 R CA 55.580 - 87 R HA 4.400 - 88 G N 108.300 - 88 G C 172.160 - 88 G CA 45.240 - 88 G HA2 4.430 - 88 G HA3 2.640 - 89 L N 126.130 - 89 L C 174.880 - 89 L CA 52.980 - 89 L HA 5.220 - 89 L CB 43.310 - 90 A N 120.070 - 90 A C 177.430 - 90 A CA 50.820 - 90 A HA 4.810 - 90 A CB 24.110 - 91 Y N 122.690 - 91 Y C 174.770 - 91 Y CA 57.700 - 91 Y HA 4.620 - 91 Y CB 37.990 - 92 I N 122.020 - 92 I C 173.840 - 92 I CA 58.930 - 92 I HA 4.970 - 92 I CB 39.360 - 93 Y N 126.270 - 93 Y C 174.090 - 93 Y CA 56.590 - 93 Y HA 5.100 - 93 Y CB 41.710 - 94 A N 125.760 - 94 A C 175.850 - 94 A CA 50.080 - 94 A HA 4.980 - 94 A CB 21.130 - 95 D N 127.490 - 95 D C 176.280 - 95 D CA 56.480 - 95 D HA 4.430 - 95 D CB 39.920 - 96 G N 103.070 - 96 G C 174.010 - 96 G CA 45.540 - 96 G HA2 4.220 - 96 G HA3 3.670 - 97 K N 121.330 - 97 K C 176.270 - 97 K CA 54.540 - 97 K HA 4.680 - 97 K CB 33.410 - 98 M N 126.630 - 98 M C 177.770 - 98 M CA 56.400 - 98 M HA 3.800 - 99 V N 136.160 - 99 V C 177.380 - 99 V CA 66.260 - 99 V HA 3.710 - 99 V CB 32.960 - 100 N N 108.250 - 100 N C 174.460 - 100 N CA 57.440 - 100 N HA 4.090 - 100 N CB 35.120 - 101 E N 112.550 - 101 E C 176.240 - 101 E CA 59.940 - 101 E HA 3.680 - 102 A N 123.060 - 102 A C 179.960 - 102 A CA 55.580 - 102 A HA 4.080 - 102 A CB 18.450 - 103 L N 115.510 - 103 L C 179.130 - 103 L CA 57.960 - 103 L HA 3.340 - 103 L CB 45.910 - 104 V N 117.050 - 104 V C 180.380 - 104 V CA 65.030 - 104 V HA 3.940 - 104 V CB 32.290 - 105 R N 122.530 - 105 R C 176.100 - 105 R CA 57.150 - 105 R HA 4.120 - 106 Q N 112.070 - 106 Q C 175.750 - 106 Q CA 54.170 - 106 Q HA 4.330 - 106 Q CB 28.870 - 107 G N 106.840 - 107 G C 172.430 - 107 G CA 46.650 - 107 G HA2 4.240 - 107 G HA3 3.980 - 108 L N 115.310 - 108 L C 173.030 - 108 L CA 53.720 - 108 L HA 4.290 - 108 L CB 44.050 - 109 A N 113.060 - 109 A C 175.060 - 109 A CA 49.700 - 109 A HA 4.550 - 109 A CB 25.600 - 110 K N 117.290 - 110 K C 176.340 - 110 K CA 54.090 - 110 K HA 5.100 - 110 K CB 35.760 - 111 V N 124.060 - 111 V C 176.600 - 111 V CA 63.470 - 111 V HA 4.720 - 111 V CB 30.800 - 112 A N 131.340 - 112 A C 173.190 - 112 A CA 51.190 - 112 A HA 4.170 - 112 A CB 24.780 - 113 Y N 110.270 - 113 Y C 173.820 - 113 Y CA 57.890 - 113 Y HA 3.420 - 113 Y CB 35.120 - 114 V N 119.400 - 114 V C 175.050 - 114 V CA 62.730 - 114 V HA 3.580 - 114 V CB 30.280 - 115 Y N 130.510 - 115 Y C 175.790 - 115 Y CA 54.990 - 115 Y HA 5.030 - 115 Y CB 38.730 - 116 K N 125.300 - 116 K C 175.390 - 116 K CA 56.330 - 116 K HA 4.020 - 116 K CB 32.150 - 117 P C 175.820 - 117 P CA 64.400 - 117 P HA 4.650 - 117 P CB 33.150 - 118 N N 128.600 - 118 N C 175.000 - 118 N CA 51.750 - 118 N HA 5.320 - 118 N CB 36.760 - 119 N N 117.730 - 119 N C 177.510 - 119 N CA 52.610 - 119 N HA 5.130 - 119 N CB 38.990 - 120 T N 124.240 - 120 T C 176.510 - 120 T CA 68.900 - 120 T HA 3.860 - 120 T CB 66.900 - 121 H N 113.190 - 121 H C 175.170 - 121 H CA 54.610 - 121 H HA 5.430 - 121 H CB 30.080 - 122 E N 120.200 - 122 E C 177.350 - 122 E CA 61.600 - 122 E HA 3.710 - 123 Q N 117.200 - 123 Q C 178.840 - 123 Q CA 59.820 - 123 Q HA 4.000 - 123 Q CB 27.750 - 124 H N 120.070 - 124 H C 177.870 - 124 H CA 59.380 - 124 H HA 4.380 - 124 H CB 31.100 - 125 L N 118.170 - 125 L C 179.280 - 125 L CA 58.820 - 125 L HA 3.950 - 125 L CB 41.520 - 126 R N 118.580 - 126 R C 179.770 - 126 R CA 60.680 - 126 R HA 4.020 - 126 R CB 29.540 - 127 K N 122.280 - 127 K C 179.840 - 127 K CA 60.120 - 127 K HA 4.130 - 127 K CB 32.030 - 128 S N 117.970 - 128 S C 175.650 - 128 S CA 63.470 - 128 S HA 4.270 - 128 S CB 62.730 - 129 E N 125.070 - 129 E C 177.460 - 129 E CA 59.560 - 129 E HA 3.870 - 129 E CB 31.470 - 130 A N 119.600 - 130 A C 181.070 - 130 A CA 55.100 - 130 A HA 3.840 - 130 A CB 17.780 - 131 Q N 118.260 - 131 Q C 177.350 - 131 Q CA 58.930 - 131 Q HA 3.980 - 131 Q CB 28.500 - 132 A N 123.000 - 132 A C 179.660 - 132 A CA 56.030 - 132 A HA 3.950 - 132 A CB 18.900 - 133 K N 117.200 - 133 K C 180.930 - 133 K CA 59.750 - 133 K HA 3.450 - 133 K CB 32.590 - 134 K N 122.290 - 134 K C 178.810 - 134 K CA 59.380 - 134 K HA 3.970 - 134 K CB 32.520 - 135 E N 116.620 - 135 E C 174.680 - 135 E CA 56.770 - 135 E HA 4.040 - 135 E CB 30.280 - 136 K N 116.620 - 136 K C 175.170 - 136 K CA 56.960 - 136 K HA 3.560 - 136 K CB 29.800 - 137 L N 117.110 - 137 L C 178.660 - 137 L CA 55.210 - 137 L HA 4.180 - 137 L CB 44.570 - 138 N N 118.610 - 138 N C 176.370 - 138 N CA 56.590 - 138 N HA 3.790 - 138 N CB 39.100 - 139 I N 124.420 - 139 I C 176.860 - 139 I CA 65.890 - 139 I HA 3.320 - 139 I CB 37.730 - 140 W N 119.200 - 140 W C 176.330 - 140 W CA 55.100 - 140 W HA 4.920 - 140 W CB 30.170 - 141 S N 116.180 - 141 S C 175.310 - 141 S CA 60.050 - 141 S HA 4.200 - 141 S CB 64.590 - -S2 -9 0.76801121156 K -10 0.800178342352 E -11 0.844074986738 P -12 0.866508681329 A -13 0.822536768217 T -14 0.794274364122 L -15 0.780124433109 I -16 0.794937802 K -17 0.781148525665 A -18 0.777288895417 I -19 0.776902347605 D -20 0.80981516343 G -21 0.841896935391 D -22 0.881047474496 T -23 0.90369888378 V -24 0.902122497185 K -25 0.895214904893 L -26 0.871298489048 M -27 0.854791815083 Y -28 0.825515101469 K -29 0.803943261805 G -30 0.785334348741 Q -31 0.792509790012 P -32 0.81343753384 M -33 0.8505125572 T -34 0.859637786409 F -35 0.855185186252 R -36 0.817398132289 L -37 0.837836755231 L -38 0.868802090776 L -39 0.925726718459 V -40 0.906681318997 D -41 0.877527366513 T -42 0.840850079381 P -56 0.870435134282 P -57 0.895026065336 E -58 0.892666313267 A -59 0.897552400462 S -60 0.898077639266 A -61 0.910630284366 F -62 0.91507510949 T -63 0.915071931838 K -64 0.910161757437 K -65 0.906513099349 M -66 0.880291838223 V -67 0.842311500098 E -68 0.777143854381 N -69 0.75978854336 A -70 0.779507595611 K -71 0.842190680787 K -72 0.888171695183 I -73 0.899807289357 E -74 0.887799798944 V -75 0.869300996876 E -76 0.832099154156 F -77 0.811492102986 N -78 0.769785564669 K -79 0.759518576364 G -80 0.774381567962 Q -81 0.821257890546 R -82 0.862270592828 T -83 0.822170416671 D -84 0.725607147998 K -85 0.611964944756 Y -86 0.610511950191 G -87 0.678150815644 R -88 0.822159207161 G -89 0.871665085309 L -90 0.872746159478 A -91 0.861612591557 Y -92 0.870876950747 I -93 0.880927431982 Y -94 0.881196062842 A -95 0.852183793585 D -96 0.817028868907 G -97 0.824520910129 K -98 0.859080146445 M -99 0.911573215897 V -100 0.923449900172 N -101 0.919495178976 E -102 0.909700052329 A -103 0.895861843887 L -104 0.864694548176 V -105 0.816884598178 R -106 0.806734144006 Q -107 0.827164261492 G -108 0.878191797465 L -109 0.898165720011 A -110 0.893110074829 K -111 0.887016637765 V -112 0.877823946933 A -113 0.878034304485 Y -114 0.85429787323 V -115 0.84057411159 Y -116 0.826012127728 K -117 0.827969234478 P -118 0.85108086635 N -119 0.875508250048 N -120 0.910355776087 T -121 0.910976568086 H -122 0.916447121756 E -123 0.911334448024 Q -124 0.913734094731 H -125 0.909559494318 L -126 0.905768494997 R -127 0.897963301392 K -128 0.89608624568 S -129 0.894393807874 E -130 0.894058214452 A -131 0.894991881393 Q -132 0.898627114305 A -133 0.898588177024 K -134 0.881309121742 K -135 0.854918586952 E -136 0.847742529895 K -137 0.857441264523 L -138 0.879571652867 N -139 0.87266832968 I -140 0.831691531237 W -141 0.80511063991 S - -pH -5.00 diff --git a/train_model/shifts/suc1.tab b/train_model/shifts/suc1.tab deleted file mode 100644 index 3bc9c4c..0000000 --- a/train_model/shifts/suc1.tab +++ /dev/null @@ -1,603 +0,0 @@ - -DATA SEQUENCE MSKSGVPRLL TASERERLEP FIDQIHYSPR YADDEYEYRH VMLPKAMLKA -DATA SEQUENCE IPTDYFNPET GTLRILQEEE WRGLGITQSL GWEMYEVHVA EPHILLFKRE -DATA SEQUENCE KD - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %-4s %8.2f - - 6 V HA 4.48 - 6 V H 8.09 - 6 V C 174.71 - 6 V CA 59.84 - 6 V CB 32.37 - 6 V N 121.48 - 7 P HA 4.25 - 7 P C 174.72 - 7 P CA 62.86 - 7 P CB 33.07 - 8 R HA 4.51 - 8 R H 9.83 - 8 R C 175.19 - 8 R CA 55.71 - 8 R CB 30.57 - 8 R N 128.37 - 9 L HA 4.58 - 9 L H 8.62 - 9 L C 177.79 - 9 L CA 54.02 - 9 L CB 41.72 - 9 L N 128.03 - 10 L HA 4.57 - 10 L H 8.68 - 10 L C 179.40 - 10 L CA 54.82 - 10 L CB 42.97 - 10 L N 123.34 - 11 T HA 4.49 - 11 T H 9.52 - 11 T C 175.46 - 11 T CA 60.84 - 11 T CB 71.11 - 11 T N 115.80 - 12 A HA 4.13 - 12 A H 9.00 - 12 A C 180.91 - 12 A CA 55.80 - 12 A CB 17.87 - 12 A N 124.02 - 13 S HA 4.30 - 13 S H 8.53 - 13 S C 177.65 - 13 S CA 61.24 - 13 S CB 62.47 - 13 S N 113.74 - 14 E HA 3.98 - 14 E H 7.63 - 14 E C 179.94 - 14 E CA 59.15 - 14 E CB 30.67 - 14 E N 123.43 - 15 R HA 4.01 - 15 R H 8.64 - 15 R C 179.44 - 15 R CA 59.61 - 15 R CB 29.68 - 15 R N 120.01 - 16 E HA 4.16 - 16 E H 8.22 - 16 E C 179.12 - 16 E CA 59.70 - 16 E CB 29.68 - 16 E N 120.93 - 17 R HA 4.24 - 17 R H 7.32 - 17 R C 176.89 - 17 R CA 58.02 - 17 R CB 30.88 - 17 R N 116.83 - 18 L HA 4.74 - 18 L H 7.44 - 18 L C 177.58 - 18 L CA 55.17 - 18 L CB 42.51 - 18 L N 115.80 - 19 E HA 4.19 - 19 E H 7.62 - 19 E C 174.96 - 19 E CA 60.85 - 19 E CB 27.82 - 19 E N 121.38 - 20 P HA 4.33 - 20 P C 176.89 - 20 P CA 65.15 - 20 P CB 31.43 - 21 F HA 4.62 - 21 F H 7.77 - 21 F C 177.53 - 21 F CA 58.58 - 21 F CB 41.24 - 21 F N 112.94 - 22 I HA 3.76 - 22 I H 7.39 - 22 I C 178.27 - 22 I CA 65.97 - 22 I CB 37.79 - 22 I N 118.75 - 23 D HA 4.72 - 23 D H 8.72 - 23 D C 176.66 - 23 D CA 55.71 - 23 D CB 40.29 - 23 D N 118.78 - 24 Q HA 4.49 - 24 Q H 7.89 - 24 Q C 175.89 - 24 Q CA 55.38 - 24 Q CB 30.16 - 24 Q N 117.07 - 25 I HA 3.95 - 25 I H 7.35 - 25 I C 175.05 - 25 I CA 64.16 - 25 I CB 38.46 - 25 I N 123.11 - 26 H HA 5.11 - 26 H H 8.38 - 26 H C 172.72 - 26 H CA 54.59 - 26 H CB 32.85 - 26 H N 126.77 - 27 Y HA 4.63 - 27 Y H 8.65 - 27 Y C 175.62 - 27 Y CA 56.72 - 27 Y CB 40.07 - 27 Y N 124.02 - 28 S HA 4.74 - 28 S H 8.85 - 28 S C 171.86 - 28 S CA 57.97 - 28 S CB 62.69 - 28 S N 122.23 - 29 P HA 4.73 - 29 P C 177.05 - 29 P CA 63.13 - 29 P CB 32.32 - 30 R HA 5.21 - 30 R H 8.74 - 30 R C 176.43 - 30 R CA 55.92 - 30 R CB 32.30 - 30 R N 123.69 - 31 Y HA 5.11 - 31 Y H 8.93 - 31 Y C 173.21 - 31 Y CA 56.84 - 31 Y CB 40.16 - 31 Y N 121.71 - 32 A HA 5.65 - 32 A H 8.77 - 32 A C 177.82 - 32 A CA 52.29 - 32 A CB 23.58 - 32 A N 122.42 - 33 D HA 5.01 - 33 D H 9.00 - 33 D C 175.93 - 33 D CA 52.96 - 33 D CB 41.85 - 33 D N 123.53 - 36 Y HA 4.86 - 36 Y H 9.18 - 36 Y C 174.13 - 36 Y CA 57.99 - 36 Y CB 42.04 - 36 Y N 121.07 - 37 E HA 5.11 - 37 E H 8.68 - 37 E C 174.25 - 37 E CA 54.27 - 37 E CB 33.97 - 37 E N 116.12 - 38 Y HA 5.74 - 38 Y H 9.12 - 38 Y C 175.20 - 38 Y CA 57.38 - 38 Y CB 42.90 - 38 Y N 117.94 - 39 R HA 4.37 - 39 R H 8.40 - 39 R C 173.60 - 39 R CA 56.50 - 39 R CB 31.79 - 39 R N 116.55 - 40 H HA 5.78 - 40 H H 9.00 - 40 H C 174.19 - 40 H CA 54.01 - 40 H CB 32.73 - 40 H N 121.71 - 41 V HA 4.44 - 41 V H 9.36 - 41 V C 173.83 - 41 V CA 61.24 - 41 V CB 34.62 - 41 V N 124.35 - 42 M HA 5.10 - 42 M H 9.19 - 42 M C 175.50 - 42 M CA 54.55 - 42 M CB 34.99 - 42 M N 127.22 - 43 L HA 4.66 - 43 L H 9.39 - 43 L C 174.75 - 43 L CA 52.33 - 43 L CB 40.13 - 43 L N 128.06 - 44 P HA 4.61 - 44 P C 178.82 - 44 P CA 62.56 - 44 P CB 31.38 - 45 K HA 3.60 - 45 K H 8.69 - 45 K C 179.91 - 45 K CA 61.14 - 45 K CB 31.99 - 45 K N 127.10 - 46 A HA 4.03 - 46 A H 8.86 - 46 A C 178.88 - 46 A CA 54.24 - 46 A CB 18.99 - 46 A N 119.86 - 47 M HA 2.69 - 47 M H 7.51 - 47 M C 177.84 - 47 M CA 57.94 - 47 M CB 33.39 - 47 M N 117.74 - 48 L HA 3.99 - 48 L H 7.16 - 48 L C 178.72 - 48 L CA 58.31 - 48 L CB 41.30 - 48 L N 115.96 - 49 K HA 4.15 - 49 K H 6.89 - 49 K C 176.25 - 49 K CA 57.41 - 49 K CB 32.18 - 49 K N 114.06 - 50 A HA 4.51 - 50 A H 7.46 - 50 A C 175.96 - 50 A CA 51.45 - 50 A CB 20.60 - 50 A N 120.93 - 51 I HA 4.10 - 51 I H 7.02 - 51 I C 173.51 - 51 I CA 60.29 - 51 I CB 40.15 - 51 I N 123.32 - 52 P HA 4.48 - 52 P C 177.52 - 52 P CA 63.70 - 52 P CB 33.00 - 53 T HA 4.16 - 53 T H 8.60 - 53 T C 176.38 - 53 T CA 65.92 - 53 T CB 69.11 - 53 T N 115.99 - 54 D HA 4.73 - 54 D H 8.82 - 54 D C 176.50 - 54 D CA 55.52 - 54 D CB 39.78 - 54 D N 118.41 - 55 Y HA 4.27 - 55 Y H 8.22 - 55 Y C 173.49 - 55 Y CA 58.74 - 55 Y CB 36.91 - 55 Y N 120.91 - 56 F HA 4.74 - 56 F H 7.94 - 56 F C 175.34 - 56 F CA 58.02 - 56 F CB 40.35 - 56 F N 117.76 - 57 N HA 5.07 - 57 N H 9.35 - 57 N C 175.10 - 57 N CA 50.03 - 57 N CB 39.24 - 57 N N 122.51 - 62 T HA 4.86 - 62 T H 7.87 - 62 T C 173.94 - 62 T CA 59.90 - 62 T CB 72.26 - 62 T N 110.59 - 63 L HA 4.00 - 63 L H 9.21 - 63 L C 177.63 - 63 L CA 56.52 - 63 L CB 42.98 - 63 L N 123.79 - 64 R HA 4.30 - 64 R H 8.25 - 64 R C 172.96 - 64 R CA 54.86 - 64 R CB 31.13 - 64 R N 120.31 - 65 I HA 3.63 - 65 I H 7.78 - 65 I C 176.75 - 65 I CA 61.44 - 65 I CB 34.24 - 65 I N 115.23 - 66 L HA 4.51 - 66 L H 7.97 - 66 L C 177.23 - 66 L CA 54.01 - 66 L CB 42.51 - 66 L N 133.50 - 67 Q HA 4.57 - 67 Q H 9.41 - 67 Q C 177.50 - 67 Q CA 55.25 - 67 Q CB 30.45 - 67 Q N 121.95 - 68 E HA 2.69 - 68 E H 9.40 - 68 E C 177.01 - 68 E CA 60.26 - 68 E CB 28.92 - 68 E N 126.24 - 69 E HA 3.71 - 69 E H 9.52 - 69 E C 180.12 - 69 E CA 59.99 - 69 E CB 29.89 - 69 E N 115.60 - 70 E HA 4.36 - 70 E H 7.38 - 70 E C 178.82 - 70 E CA 57.69 - 70 E CB 30.87 - 70 E N 115.47 - 71 W HA 4.61 - 71 W H 8.38 - 71 W C 180.05 - 71 W CA 60.36 - 71 W CB 28.28 - 71 W N 116.84 - 72 R HA 4.80 - 72 R H 8.44 - 72 R C 181.66 - 72 R CA 60.27 - 72 R CB 29.32 - 72 R N 123.86 - 73 G HA2 4.01 - 73 G H 7.42 - 73 G HA3 4.01 - 73 G C 174.21 - 73 G CA 45.41 - 73 G N 108.88 - 74 L HA 4.21 - 74 L H 7.18 - 74 L C 174.42 - 74 L CA 55.15 - 74 L CB 42.67 - 74 L N 117.52 - 75 G HA2 4.45 - 75 G H 7.47 - 75 G HA3 3.62 - 75 G C 174.50 - 75 G CA 44.28 - 75 G N 99.93 - 76 I HA 4.16 - 76 I H 7.19 - 76 I C 175.25 - 76 I CA 62.17 - 76 I CB 38.23 - 76 I N 121.74 - 77 T HA 4.68 - 77 T H 8.78 - 77 T C 172.77 - 77 T CA 61.12 - 77 T CB 69.96 - 77 T N 124.80 - 78 Q HA 4.57 - 78 Q H 7.32 - 78 Q C 175.07 - 78 Q CA 53.97 - 78 Q CB 31.59 - 78 Q N 120.00 - 79 S HA 4.52 - 79 S H 9.18 - 79 S C 173.40 - 79 S CA 59.45 - 79 S CB 64.02 - 79 S N 118.15 - 80 L HA 4.31 - 80 L H 8.12 - 80 L C 177.60 - 80 L CA 56.54 - 80 L CB 42.35 - 80 L N 120.04 - 81 G HA2 3.36 - 81 G H 8.80 - 81 G HA3 3.32 - 81 G C 174.62 - 81 G CA 44.82 - 81 G N 111.07 - 82 W HA 4.44 - 82 W H 7.07 - 82 W C 176.41 - 82 W CA 58.22 - 82 W CB 31.09 - 82 W N 120.38 - 83 E HA 5.18 - 83 E H 9.54 - 83 E C 175.78 - 83 E CA 54.59 - 83 E CB 32.95 - 83 E N 121.68 - 84 M HA 3.45 - 84 M H 9.20 - 84 M C 175.10 - 84 M CA 56.85 - 84 M CB 31.69 - 84 M N 127.84 - 85 Y HA 5.07 - 85 Y H 8.75 - 85 Y C 173.40 - 85 Y CA 56.86 - 85 Y CB 41.45 - 85 Y N 123.93 - 86 E HA 4.38 - 86 E H 7.12 - 86 E C 173.15 - 86 E CA 56.28 - 86 E CB 34.63 - 86 E N 121.20 - 87 V HA 4.11 - 87 V H 8.11 - 87 V C 174.70 - 87 V CA 62.02 - 87 V CB 34.49 - 87 V N 121.00 - 91 E HA 5.01 - 91 E H 7.50 - 91 E C 173.87 - 91 E CA 53.17 - 91 E CB 31.19 - 91 E N 115.96 - 92 P HA 4.46 - 92 P C 174.00 - 92 P CA 64.83 - 92 P CB 32.20 - 93 H HA 4.57 - 93 H H 9.02 - 93 H C 172.89 - 93 H CA 55.68 - 93 H CB 29.83 - 93 H N 115.08 - 94 I HA 4.60 - 94 I H 7.52 - 94 I C 173.91 - 94 I CA 61.38 - 94 I CB 37.38 - 94 I N 121.40 - 95 L HA 4.58 - 95 L H 9.34 - 95 L C 175.31 - 95 L CA 54.40 - 95 L CB 44.53 - 95 L N 129.42 - 96 L HA 4.89 - 96 L H 8.33 - 96 L C 175.34 - 96 L CA 55.75 - 96 L CB 41.42 - 96 L N 124.12 - 97 F HA 5.66 - 97 F H 9.09 - 97 F C 174.94 - 97 F CA 56.63 - 97 F CB 43.95 - 97 F N 123.31 - 98 K HA 6.01 - 98 K H 9.58 - 98 K C 174.46 - 98 K CA 54.59 - 98 K CB 37.75 - 98 K N 118.95 - 99 R HA 4.54 - 99 R H 8.80 - 99 R C 174.57 - 99 R CA 55.14 - 99 R CB 33.47 - 99 R N 121.12 - 100 E HA 3.89 - 100 E H 9.12 - 100 E C 176.90 - 100 E CA 58.00 - 100 E CB 30.03 - 100 E N 126.94 - -S2 -6 0.777974423657 V -7 0.787254345826 P -8 0.791134687772 R -9 0.77916813962 L -10 0.784563259529 L -11 0.809652345948 T -12 0.856702341367 A -13 0.880243612222 S -14 0.89538065407 E -15 0.887030072224 R -16 0.866778020286 E -17 0.853366003641 R -18 0.847098925034 L -19 0.85144850549 E -20 0.845055836036 P -21 0.849535080166 F -22 0.852065972239 I -23 0.83979183495 D -24 0.816857209744 Q -25 0.790242373963 I -26 0.769574343666 H -27 0.734495763881 Y -28 0.738285611092 S -29 0.765548132349 P -30 0.831746132495 R -31 0.862188177203 Y -32 0.869196898927 A -33 0.840606485718 D -36 0.846120830219 Y -37 0.876827389299 E -38 0.885207194101 Y -39 0.87569084351 R -40 0.869625070475 H -41 0.856949472184 V -42 0.842718367866 M -43 0.8472468549 L -44 0.862548760184 P -45 0.896812857745 K -46 0.903348675344 A -47 0.907544757549 M -48 0.883524823974 L -49 0.843041472427 K -50 0.786258706686 A -51 0.763781361279 I -52 0.770755873852 P -53 0.80589886932 T -54 0.796873015857 D -55 0.780285292224 Y -56 0.772909204839 F -57 0.806406311412 N -62 0.82328885199 T -63 0.808369503713 L -64 0.804657149776 R -65 0.797589215413 I -66 0.824796227588 L -67 0.863173919729 Q -68 0.914919983024 E -69 0.923972980299 E -70 0.917734170362 E -71 0.897756312489 W -72 0.878914518123 R -73 0.842272640255 G -74 0.828042083962 L -75 0.818563977298 G -76 0.825730921255 I -77 0.82020462137 T -78 0.79022999488 Q -79 0.758305857319 S -80 0.729087825069 L -81 0.749389013265 G -82 0.790516688581 W -83 0.848369001144 E -84 0.870521692508 M -85 0.856643908425 Y -86 0.80390928203 E -87 0.74342460465 V -91 0.794135830637 E -92 0.795695682109 P -93 0.789563829672 H -94 0.804016630901 I -95 0.828281343194 L -96 0.86921133099 L -97 0.89918959962 F -98 0.913237770617 K -99 0.886542801596 R -100 0.872624688743 E - -pH -5.00 diff --git a/train_model/shifts/syntaxin_1A.tab b/train_model/shifts/syntaxin_1A.tab deleted file mode 100644 index 1da2182..0000000 --- a/train_model/shifts/syntaxin_1A.tab +++ /dev/null @@ -1,789 +0,0 @@ -REMARK SHIFT outlier: 124 S HA, SPARTA prediction error -0.96034 ppm - -DATA SEQUENCE GSPGISGGGG GIPASMKDRT QELRTAKDSD DDDDVTVTVD RDRFMDEFFE -DATA SEQUENCE QVEEIRGFID KIAENVEEVK RKHSAILASP NPDEKTKEEL EELMSDIKKT -DATA SEQUENCE ANKVRSKLKS IEQSIEQEEG LNRSSADLRI RKTQHSTLSR KFVEVMSEYN -DATA SEQUENCE ATQSDYRERS K - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 45 M HA 4.470 - 45 M HN 8.324 - 45 M C 177.307 - 45 M CA 55.830 - 45 M CB 31.030 - 45 M N 119.406 - 46 D HA 4.550 - 46 D HN 8.144 - 46 D C 178.731 - 46 D CA 56.900 - 46 D CB 40.454 - 46 D N 121.119 - 47 E HA 4.100 - 47 E HN 8.315 - 47 E C 178.515 - 47 E CA 58.876 - 47 E CB 29.248 - 47 E N 120.287 - 48 F HA 4.150 - 48 F HN 8.042 - 48 F C 177.090 - 48 F CA 61.305 - 48 F CB 38.640 - 48 F N 121.608 - 49 F HA 4.060 - 49 F HN 8.530 - 49 F C 178.691 - 49 F CA 61.949 - 49 F CB 37.881 - 49 F N 117.640 - 50 E HA 4.050 - 50 E HN 7.989 - 50 E C 179.354 - 50 E CA 59.493 - 50 E CB 29.085 - 50 E N 120.867 - 51 Q HA 4.060 - 51 Q HN 7.780 - 51 Q C 178.910 - 51 Q CA 59.237 - 51 Q CB 28.520 - 51 Q N 120.287 - 52 V HA 3.230 - 52 V HN 8.102 - 52 V C 177.300 - 52 V CA 66.500 - 52 V CB 31.330 - 52 V N 119.406 - 53 E HA 3.960 - 53 E HN 7.850 - 53 E C 179.456 - 53 E CA 58.723 - 53 E CB 29.159 - 53 E N 118.820 - 54 E HA 3.720 - 54 E HN 7.758 - 54 E C 178.832 - 54 E CA 58.920 - 54 E CB 29.516 - 54 E N 121.023 - 55 I HA 3.480 - 55 I HN 8.126 - 55 I C 177.440 - 55 I CA 65.961 - 55 I CB 37.560 - 55 I N 118.965 - 56 R HA 3.670 - 56 R HN 8.801 - 56 R C 178.536 - 56 R CA 60.143 - 56 R CB 29.579 - 56 R N 120.727 - 57 G HA2 3.930 - 57 G HN 7.897 - 57 G HA3 3.840 - 57 G C 177.181 - 57 G CA 47.030 - 57 G N 104.700 - 58 F HA 4.600 - 58 F HN 7.856 - 58 F C 178.199 - 58 F CA 58.439 - 58 F CB 38.643 - 58 F N 121.755 - 59 I HA 3.620 - 59 I HN 8.566 - 59 I C 177.356 - 59 I CA 66.770 - 59 I CB 37.690 - 59 I N 120.434 - 60 D HA 4.480 - 60 D HN 8.374 - 60 D C 179.053 - 60 D CA 57.350 - 60 D CB 39.718 - 60 D N 120.140 - 61 K HA 4.190 - 61 K HN 7.932 - 61 K C 178.973 - 61 K CA 58.600 - 61 K CB 31.774 - 61 K N 121.955 - 62 I HA 3.520 - 62 I HN 8.379 - 62 I C 177.695 - 62 I CA 66.580 - 62 I CB 37.740 - 62 I N 119.993 - 63 A HA 3.920 - 63 A HN 8.613 - 63 A C 180.650 - 63 A CA 55.806 - 63 A CB 17.951 - 63 A N 121.092 - 64 E HA 4.090 - 64 E HN 8.151 - 64 E C 179.500 - 64 E CA 59.085 - 64 E CB 29.494 - 64 E N 119.259 - 65 N HA 4.590 - 65 N HN 8.493 - 65 N C 177.739 - 65 N CA 55.420 - 65 N CB 38.253 - 65 N N 120.140 - 66 V HA 3.460 - 66 V HN 9.244 - 66 V C 177.607 - 66 V CA 67.309 - 66 V CB 31.142 - 66 V N 123.193 - 67 E HA 4.050 - 67 E HN 7.629 - 67 E C 179.354 - 67 E CA 59.100 - 67 E CB 29.085 - 67 E N 118.672 - 68 E HA 4.180 - 68 E HN 7.739 - 68 E C 178.714 - 68 E CA 58.819 - 68 E CB 29.177 - 68 E N 120.287 - 69 V HA 3.250 - 69 V HN 8.714 - 69 V C 177.290 - 69 V CA 66.950 - 69 V CB 30.860 - 69 V N 122.334 - 70 K HA 3.930 - 70 K HN 8.070 - 70 K C 180.058 - 70 K CA 60.344 - 70 K CB 32.498 - 70 K N 118.231 - 71 R HA 4.080 - 71 R HN 7.723 - 71 R C 179.948 - 71 R CA 59.660 - 71 R CB 30.470 - 71 R N 119.406 - 72 K HA 4.100 - 72 K HN 8.603 - 72 K C 178.626 - 72 K CA 58.903 - 72 K CB 32.465 - 72 K N 121.227 - 73 H HA 4.200 - 73 H HN 9.054 - 73 H C 177.480 - 73 H CA 58.400 - 73 H CB 30.200 - 73 H N 118.378 - 74 S HA 4.050 - 74 S HN 7.970 - 74 S C 176.537 - 74 S CA 61.859 - 74 S CB 62.500 - 74 S N 112.650 - 75 A HA 4.190 - 75 A HN 7.782 - 75 A C 180.689 - 75 A CA 54.785 - 75 A CB 18.305 - 75 A N 123.758 - 76 I HA 3.790 - 76 I HN 8.286 - 76 I C 178.413 - 76 I CA 64.830 - 76 I CB 38.370 - 76 I N 119.846 - 77 L HA 4.136 - 77 L HN 8.005 - 77 L C 178.228 - 77 L CA 56.623 - 77 L CB 41.657 - 77 L N 118.525 - 78 A HA 4.300 - 78 A HN 7.439 - 78 A C 177.440 - 78 A CA 52.501 - 78 A CB 19.370 - 78 A N 118.819 - 79 S HA 4.870 - 79 S HN 7.360 - 79 S C 173.300 - 79 S CA 55.120 - 79 S CB 64.350 - 79 S N 113.970 - 80 P HA 4.470 - 80 P C 176.400 - 80 P CA 63.580 - 80 P CB 31.890 - 81 N HA 5.130 - 81 N HN 7.870 - 81 N C 171.600 - 81 N CA 50.740 - 81 N CB 39.170 - 81 N N 115.000 - 83 D HA 4.630 - 83 D HN 8.443 - 83 D C 176.395 - 83 D CA 53.380 - 83 D CB 41.858 - 83 D N 122.638 - 84 E HA 3.960 - 84 E HN 8.765 - 84 E C 178.642 - 84 E CA 59.146 - 84 E CB 29.382 - 84 E N 124.132 - 85 K HA 4.130 - 85 K HN 8.429 - 85 K C 178.530 - 85 K CA 58.676 - 85 K CB 31.720 - 85 K N 120.287 - 86 T HA 4.000 - 86 T HN 7.840 - 86 T C 176.626 - 86 T CA 66.300 - 86 T CB 67.700 - 86 T N 116.610 - 87 K HA 3.910 - 87 K HN 7.564 - 87 K C 178.725 - 87 K CA 60.211 - 87 K CB 31.900 - 87 K N 120.527 - 88 E HA 4.080 - 88 E HN 8.146 - 88 E C 179.445 - 88 E CA 59.086 - 88 E CB 29.139 - 88 E N 120.867 - 89 E HA 4.020 - 89 E HN 8.350 - 89 E C 179.987 - 89 E CA 58.700 - 89 E CB 29.716 - 89 E N 119.993 - 90 L HA 4.030 - 90 L HN 8.148 - 90 L C 177.800 - 90 L CA 58.300 - 90 L CB 45.200 - 90 L N 120.581 - 91 E HA 4.020 - 91 E HN 8.000 - 91 E C 179.699 - 91 E CA 59.303 - 91 E CB 28.900 - 91 E N 118.970 - 92 E HA 4.100 - 92 E HN 8.112 - 92 E C 179.089 - 92 E CA 59.123 - 92 E CB 29.122 - 92 E N 120.867 - 93 L HA 4.084 - 93 L HN 7.955 - 93 L C 179.280 - 93 L CA 57.813 - 93 L CB 42.926 - 93 L N 121.426 - 94 M HA 3.990 - 94 M HN 8.390 - 94 M C 179.140 - 94 M CA 59.532 - 94 M CB 32.630 - 94 M N 116.910 - 95 S HA 4.210 - 95 S HN 8.200 - 95 S C 176.608 - 95 S CA 61.490 - 95 S CB 62.700 - 95 S N 116.020 - 96 D HA 4.400 - 96 D HN 8.230 - 96 D C 179.965 - 96 D CA 57.530 - 96 D CB 41.225 - 96 D N 123.168 - 97 I HA 3.510 - 97 I HN 8.549 - 97 I C 176.760 - 97 I CA 66.397 - 97 I CB 38.230 - 97 I N 122.531 - 98 K HA 3.860 - 98 K HN 7.790 - 98 K C 179.160 - 98 K CA 59.858 - 98 K CB 31.990 - 98 K N 119.110 - 99 K HA 4.060 - 99 K HN 8.190 - 99 K C 180.099 - 99 K CA 59.520 - 99 K CB 32.370 - 99 K N 118.525 - 100 T HA 3.530 - 100 T HN 8.495 - 100 T C 175.888 - 100 T CA 67.100 - 100 T CB 67.700 - 100 T N 118.525 - 101 A HA 4.040 - 101 A HN 9.358 - 101 A C 179.220 - 101 A CA 55.695 - 101 A CB 17.989 - 101 A N 125.527 - 102 N HA 4.490 - 102 N HN 7.890 - 102 N C 178.055 - 102 N CA 56.024 - 102 N CB 37.757 - 102 N N 116.020 - 103 K HA 4.040 - 103 K HN 7.390 - 103 K C 178.577 - 103 K CA 59.237 - 103 K CB 31.899 - 103 K N 121.387 - 104 V HA 3.140 - 104 V HN 8.130 - 104 V C 176.957 - 104 V CA 67.455 - 104 V CB 31.180 - 104 V N 119.406 - 105 R HA 3.690 - 105 R HN 8.436 - 105 R C 179.410 - 105 R CA 60.097 - 105 R CB 30.352 - 105 R N 118.378 - 106 S HA 4.210 - 106 S HN 7.830 - 106 S C 177.228 - 106 S CA 61.200 - 106 S CB 62.410 - 106 S N 113.670 - 107 K HA 4.190 - 107 K HN 8.218 - 107 K C 179.902 - 107 K CA 59.208 - 107 K CB 32.489 - 107 K N 123.168 - 108 L HA 4.100 - 108 L HN 8.912 - 108 L C 179.259 - 108 L CA 58.089 - 108 L CB 41.213 - 108 L N 119.700 - 109 K HA 4.220 - 109 K HN 7.972 - 109 K C 178.480 - 109 K CA 58.253 - 109 K CB 31.400 - 109 K N 120.580 - 110 S HA 4.300 - 110 S HN 7.890 - 110 S C 177.905 - 110 S CA 62.000 - 110 S CB 61.840 - 110 S N 115.140 - 111 I HA 3.910 - 111 I HN 7.807 - 111 I C 177.954 - 111 I CA 64.987 - 111 I CB 38.200 - 111 I N 121.755 - 112 E HA 3.360 - 112 E HN 8.383 - 112 E C 178.400 - 112 E CA 59.620 - 112 E CB 29.520 - 112 E N 123.012 - 113 Q HA 4.080 - 113 Q HN 8.490 - 113 Q C 178.430 - 113 Q CA 58.703 - 113 Q CB 28.340 - 113 Q N 118.080 - 114 S HA 4.270 - 114 S HN 7.780 - 114 S C 176.729 - 114 S CA 61.325 - 114 S CB 62.567 - 114 S N 115.880 - 115 I HA 3.540 - 115 I HN 7.861 - 115 I C 177.100 - 115 I CA 65.110 - 115 I CB 38.100 - 115 I N 122.978 - 116 E HA 4.050 - 116 E HN 8.033 - 116 E C 179.400 - 116 E CA 58.730 - 116 E CB 29.400 - 116 E N 119.112 - 117 Q HA 4.080 - 117 Q HN 7.972 - 117 Q C 178.005 - 117 Q CA 57.892 - 117 Q CB 28.511 - 117 Q N 118.084 - 118 E HA 4.050 - 118 E HN 7.823 - 118 E C 178.605 - 118 E CA 58.437 - 118 E CB 29.826 - 118 E N 119.846 - 119 E HA 3.970 - 119 E HN 8.564 - 119 E C 178.764 - 119 E CA 58.690 - 119 E CB 29.611 - 119 E N 120.727 - 120 G HA2 3.920 - 120 G HN 8.017 - 120 G HA3 3.880 - 120 G C 174.644 - 120 G CA 45.892 - 120 G N 106.700 - 124 S HN 8.330 - 124 S C 174.410 - 124 S CA 57.630 - 124 S CB 63.290 - 124 S N 115.440 - 125 S HA 4.400 - 125 S HN 8.020 - 125 S C 175.640 - 125 S CA 58.270 - 125 S CB 63.830 - 125 S N 118.080 - 126 A HA 4.110 - 126 A HN 8.790 - 126 A C 179.510 - 126 A CA 54.903 - 126 A CB 18.440 - 126 A N 127.240 - 127 D HA 4.410 - 127 D HN 8.080 - 127 D C 177.935 - 127 D CA 56.350 - 127 D CB 40.558 - 127 D N 117.490 - 128 L HA 3.860 - 128 L HN 7.721 - 128 L C 178.300 - 128 L CA 57.761 - 128 L CB 41.581 - 128 L N 121.755 - 129 R HA 3.960 - 129 R HN 7.760 - 129 R C 179.456 - 129 R CA 59.500 - 129 R CB 29.600 - 129 R N 118.080 - 130 I HA 3.860 - 130 I HN 7.758 - 130 I C 178.240 - 130 I CA 64.500 - 130 I CB 37.800 - 130 I N 121.023 - 131 R HA 3.830 - 131 R HN 7.811 - 131 R C 178.474 - 131 R CA 59.800 - 131 R CB 30.200 - 131 R N 119.259 - 132 K HA 4.020 - 132 K HN 8.546 - 132 K C 179.680 - 132 K CA 60.190 - 132 K CB 32.682 - 132 K N 118.378 - 133 T HA 4.080 - 133 T HN 8.410 - 133 T C 177.355 - 133 T CA 66.569 - 133 T CB 68.650 - 133 T N 117.200 - 134 Q HA 4.200 - 134 Q HN 8.540 - 134 Q C 178.212 - 134 Q CA 58.905 - 134 Q CB 28.055 - 134 Q N 121.317 - 135 H HA 3.920 - 135 H HN 8.763 - 135 H C 177.990 - 135 H CA 62.370 - 135 H CB 31.300 - 135 H N 118.965 - 136 S HA 4.140 - 136 S HN 8.630 - 136 S C 177.107 - 136 S CA 61.510 - 136 S CB 61.900 - 136 S N 116.020 - 137 T HA 3.960 - 137 T HN 8.338 - 137 T C 176.770 - 137 T CA 66.440 - 137 T CB 68.760 - 137 T N 118.672 - 138 L HA 3.950 - 138 L HN 8.200 - 138 L C 178.270 - 138 L CA 57.655 - 138 L CB 42.909 - 138 L N 121.608 - 139 S HA 4.030 - 139 S HN 8.260 - 139 S C 175.865 - 139 S CA 62.450 - 139 S CB 62.500 - 139 S N 113.670 - 140 R HA 4.050 - 140 R HN 7.994 - 140 R C 178.543 - 140 R CA 59.300 - 140 R CB 29.500 - 140 R N 120.434 - 141 K HA 4.190 - 141 K HN 7.814 - 141 K C 178.345 - 141 K CA 58.455 - 141 K CB 31.960 - 141 K N 119.406 - 142 F HA 4.403 - 142 F HN 8.496 - 142 F C 176.459 - 142 F CA 59.730 - 142 F CB 38.861 - 142 F N 118.965 - 143 V HA 3.320 - 143 V HN 8.344 - 143 V C 179.400 - 143 V CA 66.482 - 143 V CB 31.400 - 143 V N 118.672 - 144 E HA 4.020 - 144 E HN 8.200 - 144 E C 179.813 - 144 E CA 59.781 - 144 E CB 29.447 - 144 E N 121.460 - 145 V HA 4.030 - 145 V HN 8.268 - 145 V C 178.350 - 145 V CA 65.648 - 145 V CB 31.883 - 145 V N 120.140 - 146 M HA 4.660 - 146 M HN 8.180 - 146 M C 179.945 - 146 M CA 55.566 - 146 M CB 28.570 - 146 M N 118.080 - 147 S HA 4.320 - 147 S HN 8.497 - 147 S C 177.341 - 147 S CA 62.240 - 147 S CB 61.880 - 147 S N 118.231 - 148 E HA 4.230 - 148 E HN 7.732 - 148 E C 179.530 - 148 E CA 58.990 - 148 E CB 28.966 - 148 E N 123.861 - 149 Y HA 4.250 - 149 Y HN 8.396 - 149 Y C 177.464 - 149 Y CA 60.264 - 149 Y CB 37.504 - 149 Y N 121.005 - 150 N HA 4.130 - 150 N HN 8.800 - 150 N C 177.733 - 150 N CA 56.000 - 150 N CB 37.877 - 150 N N 119.112 - 151 A HA 4.150 - 151 A HN 8.011 - 151 A C 179.760 - 151 A CA 54.860 - 151 A CB 17.880 - 151 A N 122.926 - 152 T HA 4.203 - 152 T HN 7.850 - 152 T C 175.999 - 152 T CA 65.239 - 152 T CB 68.893 - 152 T N 113.670 - 153 Q HA 4.030 - 153 Q HN 7.903 - 153 Q C 177.600 - 153 Q CA 57.979 - 153 Q CB 29.138 - 153 Q N 120.530 - 154 S HA 4.136 - 154 S HN 8.020 - 154 S C 175.596 - 154 S CA 60.791 - 154 S CB 62.667 - 154 S N 115.290 - 155 D HA 4.400 - 155 D HN 7.957 - 155 D C 176.980 - 155 D CA 56.250 - 155 D CB 41.381 - 155 D N 121.462 - 156 Y HA 4.110 - 156 Y HN 7.839 - 156 Y C 177.194 - 156 Y CA 59.866 - 156 Y CB 38.058 - 156 Y N 118.700 - 157 R HA 3.850 - 157 R HN 8.001 - 157 R C 177.584 - 157 R CA 57.721 - 157 R CB 30.354 - 157 R N 120.140 - 158 E HA 4.084 - 158 E HN 7.969 - 158 E C 177.474 - 158 E CA 57.462 - 158 E CB 29.677 - 158 E N 118.672 - 159 R HA 4.260 - 159 R HN 7.901 - 159 R C 176.430 - 159 R CA 56.559 - 159 R CB 31.152 - 159 R N 118.378 - -S2 -45 0.841296427136 M -46 0.854326758569 D -47 0.871484265875 E -48 0.89053472419 F -49 0.898240913987 F -50 0.901346196905 E -51 0.903082120374 Q -52 0.904788159377 V -53 0.90856905278 E -54 0.91046436287 E -55 0.905433522235 I -56 0.886703297725 R -57 0.867071368604 G -58 0.863513739348 F -59 0.876116833426 I -60 0.892234313169 D -61 0.89621912087 K -62 0.901585514501 I -63 0.897092455519 A -64 0.895075304227 E -65 0.891701806822 N -66 0.899278671054 V -67 0.905360880916 E -68 0.909234672169 E -69 0.912618327446 V -70 0.909684091527 K -71 0.903191937845 R -72 0.894253755179 K -73 0.893696223461 H -74 0.890494152053 S -75 0.877126852912 A -76 0.842890627168 I -77 0.799193910103 L -78 0.722673790363 A -79 0.696473275498 S -80 0.67674429976 P -81 0.713908265122 N -83 0.794759721467 D -84 0.841958069486 E -85 0.867336922542 K -86 0.892106485344 T -87 0.896840831185 K -88 0.893439245496 E -89 0.887325738404 E -90 0.881271978427 L -91 0.881923235376 E -92 0.881484559972 E -93 0.880493113497 L -94 0.890129013228 M -95 0.897791789873 S -96 0.912334738688 D -97 0.911132188094 I -98 0.915865914102 K -99 0.9125345433 K -100 0.912104177247 T -101 0.89592575603 A -102 0.890946047047 N -103 0.89290883209 K -104 0.907096073956 V -105 0.908322588418 R -106 0.894968161067 S -107 0.872372504741 K -108 0.861027451042 L -109 0.856808835276 K -110 0.873887170963 S -111 0.884274945689 I -112 0.89549105095 E -113 0.885283524069 Q -114 0.881751635693 S -115 0.87804872451 I -116 0.880856276757 E -117 0.873365727917 Q -118 0.848890135026 E -119 0.791313228342 E -120 0.672292062673 G -124 0.568166506354 S -125 0.658277518808 S -126 0.775412082772 A -127 0.851326966732 D -128 0.871049516033 L -129 0.885148058468 R -130 0.889887330401 I -131 0.902794856697 R -132 0.901038349567 K -133 0.908048984651 T -134 0.907998282141 Q -135 0.918673386204 H -136 0.904748252832 S -137 0.894581885541 T -138 0.875770070945 L -139 0.871648263896 S -140 0.856109491363 R -141 0.857548676751 K -142 0.867172243678 F -143 0.890046209686 V -144 0.891400354877 E -145 0.878514784996 V -146 0.871928184192 M -147 0.871209524301 S -148 0.878255105817 E -149 0.869450918125 Y -150 0.865606898131 N -151 0.848287605368 A -152 0.841020165801 T -153 0.838725920172 Q -154 0.846472357772 S -155 0.852084758545 D -156 0.837621914778 Y -157 0.800972336191 R -158 0.74704364279 E -159 0.718160322941 R - -pH -5.00 diff --git a/train_model/shifts/sytI_C2A.tab b/train_model/shifts/sytI_C2A.tab deleted file mode 100644 index a39e029..0000000 --- a/train_model/shifts/sytI_C2A.tab +++ /dev/null @@ -1,806 +0,0 @@ - -DATA SEQUENCE EKLGKLQYSL DYDFQNNQLL VGIIQAAELP ALDMGGTSDP YVKVFLLPDK -DATA SEQUENCE KKKFETKVHR KTLNPVFNEQ FTFKVPYSEL GGKTLVMAVY DFDRFSKHDI -DATA SEQUENCE IGEFKVPMNT VDFGHVTEEW RDLQSA - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 E HA 4.406 - 1 E HN 8.430 - 1 E C 176.740 - 1 E CA 56.370 - 1 E CB 30.130 - 1 E N 125.413 - 2 K HA 4.536 - 2 K HN 8.320 - 2 K C 177.440 - 2 K CA 56.020 - 2 K CB 32.150 - 2 K N 124.213 - 3 L HA 4.466 - 3 L HN 8.370 - 3 L C 174.740 - 3 L CA 54.340 - 3 L CB 43.820 - 3 L N 125.313 - 4 G HA2 4.536 - 4 G HN 7.420 - 4 G HA3 3.806 - 4 G C 175.840 - 4 G CA 44.560 - 4 G N 103.113 - 5 K HA 5.486 - 5 K HN 8.810 - 5 K C 175.240 - 5 K CA 55.190 - 5 K CB 37.140 - 5 K N 116.213 - 6 L HA 5.316 - 6 L HN 9.120 - 6 L C 173.940 - 6 L CA 54.210 - 6 L CB 48.330 - 6 L N 123.413 - 7 Q HA 5.116 - 7 Q HN 9.020 - 7 Q C 175.140 - 7 Q CA 53.040 - 7 Q CB 28.400 - 7 Q N 129.013 - 8 Y HA 5.566 - 8 Y HN 8.480 - 8 Y C 172.940 - 8 Y CA 54.980 - 8 Y CB 42.600 - 8 Y N 126.813 - 9 S HA 5.536 - 9 S HN 9.590 - 9 S C 174.840 - 9 S CA 55.730 - 9 S CB 67.600 - 9 S N 114.613 - 10 L HA 5.606 - 10 L HN 8.830 - 10 L C 176.040 - 10 L CA 53.860 - 10 L CB 47.330 - 10 L N 121.813 - 11 D HA 5.256 - 11 D HN 8.690 - 11 D C 174.440 - 11 D CA 52.900 - 11 D CB 44.530 - 11 D N 120.613 - 12 Y HA 4.756 - 12 Y HN 9.000 - 12 Y C 173.340 - 12 Y CA 58.290 - 12 Y CB 40.330 - 12 Y N 125.613 - 13 D HA 4.706 - 13 D HN 8.090 - 13 D C 177.040 - 13 D CA 51.500 - 13 D CB 41.190 - 13 D N 127.613 - 14 F HA 4.316 - 14 F HN 8.550 - 14 F C 178.140 - 14 F CA 61.170 - 14 F CB 39.240 - 14 F N 124.813 - 15 Q HA 4.296 - 15 Q HN 8.370 - 15 Q C 178.040 - 15 Q CA 58.360 - 15 Q CB 28.440 - 15 Q N 119.613 - 16 N HA 4.826 - 16 N HN 7.410 - 16 N C 174.640 - 16 N CA 52.440 - 16 N CB 39.580 - 16 N N 114.513 - 17 N HA 4.446 - 17 N HN 7.770 - 17 N C 173.840 - 17 N CA 54.920 - 17 N CB 37.170 - 17 N N 119.313 - 18 Q HA 5.066 - 18 Q HN 6.840 - 18 Q C 173.040 - 18 Q CA 53.340 - 18 Q CB 31.410 - 18 Q N 111.713 - 19 L HA 4.666 - 19 L HN 9.130 - 19 L C 175.140 - 19 L CA 54.200 - 19 L CB 44.990 - 19 L N 125.813 - 20 L HA 5.016 - 20 L HN 9.140 - 20 L C 177.040 - 20 L CA 54.080 - 20 L CB 42.410 - 20 L N 129.813 - 21 V HA 4.946 - 21 V HN 9.160 - 21 V C 175.340 - 21 V CA 60.880 - 21 V CB 34.240 - 21 V N 127.013 - 22 G HA2 4.816 - 22 G HN 9.580 - 22 G HA3 3.686 - 22 G C 173.840 - 22 G CA 44.180 - 22 G N 118.313 - 23 I HA 4.446 - 23 I HN 8.930 - 23 I C 175.740 - 23 I CA 58.690 - 23 I CB 35.700 - 23 I N 126.413 - 24 I HA 4.046 - 24 I HN 8.440 - 24 I C 178.540 - 24 I CA 65.330 - 24 I CB 38.080 - 24 I N 127.813 - 25 Q HA 5.286 - 25 Q HN 7.770 - 25 Q C 172.540 - 25 Q CA 54.700 - 25 Q CB 31.340 - 25 Q N 111.913 - 26 A HA 5.886 - 26 A HN 9.250 - 26 A C 175.640 - 26 A CA 50.380 - 26 A CB 22.800 - 26 A N 122.513 - 27 A HA 5.446 - 27 A HN 9.170 - 27 A C 176.340 - 27 A CA 51.010 - 27 A CB 24.290 - 27 A N 121.213 - 28 E HA 3.826 - 28 E HN 8.550 - 28 E C 175.840 - 28 E CA 56.380 - 28 E CB 26.190 - 28 E N 113.913 - 29 L HA 4.416 - 29 L HN 7.990 - 29 L C 175.140 - 29 L CA 53.660 - 29 L CB 40.060 - 29 L N 117.113 - 30 P HA 4.456 - 30 P C 176.840 - 30 P CA 62.080 - 30 P CB 31.800 - 31 A HA 4.206 - 31 A HN 8.180 - 31 A C 178.540 - 31 A CA 50.980 - 31 A CB 18.600 - 31 A N 123.713 - 37 T HA 4.626 - 37 T HN 7.440 - 37 T C 172.640 - 37 T CA 60.310 - 37 T CB 70.930 - 37 T N 112.213 - 38 S HA 4.996 - 38 S HN 7.460 - 38 S C 171.640 - 38 S CA 58.080 - 38 S CB 66.940 - 38 S N 116.913 - 39 D HA 6.036 - 39 D HN 8.590 - 39 D C 173.840 - 39 D CA 51.590 - 39 D CB 42.630 - 39 D N 122.313 - 40 P HA 5.936 - 40 P C 177.740 - 40 P CA 62.830 - 40 P CB 34.850 - 41 Y HA 4.936 - 41 Y HN 8.840 - 41 Y C 172.840 - 41 Y CA 56.580 - 41 Y CB 40.900 - 41 Y N 115.013 - 42 V HA 5.156 - 42 V HN 8.400 - 42 V C 175.840 - 42 V CA 60.440 - 42 V CB 34.420 - 42 V N 121.113 - 43 K HA 5.506 - 43 K HN 9.470 - 43 K C 175.840 - 43 K CA 54.960 - 43 K CB 36.520 - 43 K N 127.013 - 44 V HA 5.426 - 44 V HN 8.900 - 44 V C 175.340 - 44 V CA 59.730 - 44 V CB 35.240 - 44 V N 122.713 - 45 F HA 5.156 - 45 F HN 8.340 - 45 F C 172.540 - 45 F CA 56.150 - 45 F CB 40.300 - 45 F N 121.313 - 46 L HA 4.996 - 46 L HN 9.220 - 46 L C 177.540 - 46 L CA 52.820 - 46 L CB 43.710 - 46 L N 122.513 - 47 L HA 4.356 - 47 L HN 9.040 - 47 L C 177.140 - 47 L CA 53.280 - 47 L CB 41.430 - 47 L N 124.713 - 48 P HA 4.526 - 48 P C 177.640 - 48 P CA 63.620 - 48 P CB 34.340 - 52 K HA 4.376 - 52 K HN 7.580 - 52 K C 174.840 - 52 K CA 55.150 - 52 K CB 32.280 - 52 K N 121.313 - 53 K HA 5.146 - 53 K HN 7.850 - 53 K C 175.740 - 53 K CA 54.090 - 53 K CB 34.960 - 53 K N 124.113 - 54 F HA 4.776 - 54 F HN 8.550 - 54 F C 175.140 - 54 F CA 56.470 - 54 F CB 42.470 - 54 F N 121.413 - 55 E HA 5.816 - 55 E HN 8.330 - 55 E C 177.940 - 55 E CA 53.910 - 55 E CB 33.430 - 55 E N 118.813 - 56 T HA 4.996 - 56 T HN 8.880 - 56 T C 175.840 - 56 T CA 61.410 - 56 T CB 72.360 - 56 T N 112.813 - 57 K HA 4.336 - 57 K HN 9.840 - 57 K C 178.940 - 57 K CA 57.180 - 57 K CB 33.080 - 57 K N 120.713 - 58 V HA 4.416 - 58 V HN 8.290 - 58 V C 178.240 - 58 V CA 62.370 - 58 V CB 32.390 - 58 V N 124.413 - 59 H HA 4.676 - 59 H HN 8.630 - 59 H C 173.440 - 59 H CA 54.690 - 59 H CB 29.980 - 59 H N 129.713 - 60 R HA 4.526 - 60 R HN 8.230 - 60 R C 177.540 - 60 R CA 55.950 - 60 R CB 31.100 - 60 R N 120.013 - 61 K HA 4.086 - 61 K HN 9.540 - 61 K C 176.440 - 61 K CA 56.440 - 61 K CB 29.990 - 61 K N 123.313 - 62 T HA 4.816 - 62 T HN 8.500 - 62 T C 171.540 - 62 T CA 60.190 - 62 T CB 69.180 - 62 T N 114.413 - 63 L HA 4.606 - 63 L HN 8.290 - 63 L C 176.540 - 63 L CA 53.370 - 63 L CB 40.670 - 63 L N 124.413 - 64 N HA 5.546 - 64 N HN 8.370 - 64 N C 172.640 - 64 N CA 51.000 - 64 N CB 40.970 - 64 N N 116.013 - 65 P HA 4.066 - 65 P C 175.240 - 65 P CA 62.310 - 65 P CB 31.200 - 66 V HA 3.936 - 66 V HN 7.840 - 66 V C 176.540 - 66 V CA 62.120 - 66 V CB 31.920 - 66 V N 122.213 - 67 F HA 4.466 - 67 F HN 8.270 - 67 F C 177.040 - 67 F CA 59.710 - 67 F CB 40.290 - 67 F N 124.813 - 68 N HA 4.486 - 68 N HN 8.940 - 68 N C 174.640 - 68 N CA 54.330 - 68 N CB 37.680 - 68 N N 118.813 - 69 E HA 4.736 - 69 E HN 7.990 - 69 E C 175.440 - 69 E CA 56.200 - 69 E CB 34.890 - 69 E N 117.113 - 70 Q HA 5.156 - 70 Q HN 8.200 - 70 Q C 174.440 - 70 Q CA 54.190 - 70 Q CB 32.140 - 70 Q N 122.513 - 71 F HA 4.656 - 71 F HN 9.100 - 71 F C 174.940 - 71 F CA 55.650 - 71 F CB 42.520 - 71 F N 125.313 - 72 T HA 5.356 - 72 T HN 7.800 - 72 T C 174.240 - 72 T CA 59.940 - 72 T CB 71.130 - 72 T N 115.213 - 73 F HA 4.926 - 73 F HN 9.080 - 73 F C 176.340 - 73 F CA 56.470 - 73 F CB 41.990 - 73 F N 122.213 - 74 K HA 4.636 - 74 K HN 9.110 - 74 K C 175.940 - 74 K CA 56.580 - 74 K CB 30.910 - 74 K N 128.813 - 75 V HA 4.796 - 75 V HN 7.620 - 75 V C 172.740 - 75 V CA 58.150 - 75 V CB 35.580 - 75 V N 127.713 - 76 P HA 4.456 - 76 P C 178.340 - 76 P CA 62.950 - 76 P CB 32.550 - 77 Y HA 3.526 - 77 Y HN 8.650 - 77 Y C 178.840 - 77 Y CA 62.160 - 77 Y CB 38.250 - 77 Y N 129.613 - 78 S HA 4.066 - 78 S HN 8.540 - 78 S C 176.640 - 78 S CA 60.540 - 78 S CB 62.400 - 78 S N 111.813 - 79 E HA 4.456 - 79 E HN 7.480 - 79 E C 178.640 - 79 E CA 55.710 - 79 E CB 30.620 - 79 E N 120.113 - 80 L HA 3.756 - 80 L HN 7.380 - 80 L C 178.440 - 80 L CA 57.780 - 80 L CB 42.310 - 80 L N 122.813 - 81 G HA2 3.866 - 81 G HN 7.920 - 81 G HA3 3.566 - 81 G C 175.540 - 81 G CA 47.000 - 81 G N 104.013 - 82 G HA2 4.396 - 82 G HN 7.470 - 82 G HA3 3.856 - 82 G C 175.940 - 82 G CA 44.800 - 82 G N 107.013 - 83 K HA 5.206 - 83 K HN 7.940 - 83 K C 177.840 - 83 K CA 54.230 - 83 K CB 34.230 - 83 K N 120.113 - 84 T HA 4.746 - 84 T HN 8.350 - 84 T C 173.140 - 84 T CA 62.220 - 84 T CB 71.740 - 84 T N 119.513 - 85 L HA 4.546 - 85 L HN 8.510 - 85 L C 174.840 - 85 L CA 54.420 - 85 L CB 44.210 - 85 L N 131.613 - 86 V HA 4.266 - 86 V HN 8.840 - 86 V C 174.940 - 86 V CA 61.630 - 86 V CB 32.390 - 86 V N 128.813 - 87 M HA 4.806 - 87 M HN 7.580 - 87 M C 174.140 - 87 M CA 54.120 - 87 M CB 34.580 - 87 M N 123.713 - 88 A HA 5.046 - 88 A HN 8.860 - 88 A C 175.940 - 88 A CA 50.400 - 88 A CB 23.230 - 88 A N 125.413 - 89 V HA 4.756 - 89 V HN 8.900 - 89 V C 175.040 - 89 V CA 61.310 - 89 V CB 32.030 - 89 V N 124.113 - 90 Y HA 4.926 - 90 Y HN 9.150 - 90 Y C 174.540 - 90 Y CA 56.590 - 90 Y CB 43.430 - 90 Y N 129.513 - 91 D HA 5.176 - 91 D HN 8.950 - 91 D C 177.140 - 91 D CA 52.110 - 91 D CB 42.420 - 91 D N 117.513 - 92 F HA 4.576 - 92 F HN 9.570 - 92 F C 175.540 - 92 F CA 59.230 - 92 F CB 40.130 - 92 F N 129.313 - 93 D HA 4.576 - 93 D HN 7.850 - 93 D C 177.140 - 93 D CA 54.270 - 93 D CB 42.290 - 93 D N 123.213 - 94 R HA 4.086 - 94 R HN 8.250 - 94 R C 177.140 - 94 R CA 57.100 - 94 R CB 30.010 - 94 R N 122.213 - 95 F HA 4.556 - 95 F HN 8.240 - 95 F C 176.740 - 95 F CA 58.130 - 95 F CB 38.860 - 95 F N 119.813 - 96 S HA 4.316 - 96 S HN 7.970 - 96 S C 175.140 - 96 S CA 58.370 - 96 S CB 63.530 - 96 S N 114.913 - 97 K HA 4.326 - 97 K HN 8.190 - 97 K C 176.940 - 97 K CA 56.400 - 97 K CB 32.280 - 97 K N 122.613 - 98 H HA 5.026 - 98 H HN 8.410 - 98 H C 175.240 - 98 H CA 54.580 - 98 H CB 29.670 - 98 H N 119.913 - 99 D HA 4.906 - 99 D HN 8.720 - 99 D C 175.540 - 99 D CA 54.230 - 99 D CB 41.020 - 99 D N 122.813 - 100 I HA 3.506 - 100 I HN 8.170 - 100 I C 175.740 - 100 I CA 61.390 - 100 I CB 39.160 - 100 I N 123.713 - 101 I HA 3.976 - 101 I HN 9.220 - 101 I C 177.140 - 101 I CA 63.780 - 101 I CB 38.460 - 101 I N 128.613 - 102 G HA2 4.156 - 102 G HN 7.330 - 102 G HA3 3.936 - 102 G C 171.140 - 102 G CA 45.640 - 102 G N 102.413 - 103 E HA 5.616 - 103 E HN 9.610 - 103 E C 175.340 - 103 E CA 54.610 - 103 E CB 34.100 - 103 E N 118.213 - 104 F HA 4.866 - 104 F HN 8.560 - 104 F C 173.140 - 104 F CA 58.310 - 104 F CB 41.290 - 104 F N 117.013 - 105 K HA 5.296 - 105 K HN 7.940 - 105 K C 176.740 - 105 K CA 54.190 - 105 K CB 35.370 - 105 K N 120.113 - 106 V HA 4.526 - 106 V HN 9.340 - 106 V C 174.640 - 106 V CA 58.980 - 106 V CB 34.470 - 106 V N 122.613 - 107 P HA 4.826 - 107 P C 180.340 - 107 P CA 62.690 - 107 P CB 31.470 - 108 M HA 4.596 - 108 M HN 8.780 - 108 M C 178.140 - 108 M CA 57.180 - 108 M CB 33.410 - 108 M N 127.413 - 109 N HA 4.696 - 109 N HN 8.400 - 109 N C 177.140 - 109 N CA 54.480 - 109 N CB 36.630 - 109 N N 116.613 - 110 T HA 4.546 - 110 T HN 7.580 - 110 T C 174.840 - 110 T CA 61.490 - 110 T CB 70.380 - 110 T N 108.813 - 111 V HA 3.836 - 111 V HN 7.030 - 111 V C 175.240 - 111 V CA 62.170 - 111 V CB 33.270 - 111 V N 124.713 - 112 D HA 4.836 - 112 D HN 8.360 - 112 D C 176.740 - 112 D CA 52.180 - 112 D CB 40.950 - 112 D N 127.213 - 113 F HA 4.796 - 113 F HN 8.440 - 113 F C 177.240 - 113 F CA 60.190 - 113 F CB 38.460 - 113 F N 123.913 - 116 V HA 4.386 - 116 V HN 8.540 - 116 V C 177.740 - 116 V CA 63.370 - 116 V CB 32.250 - 116 V N 123.213 - 117 T HA 4.586 - 117 T HN 8.630 - 117 T C 174.140 - 117 T CA 62.100 - 117 T CB 70.550 - 117 T N 125.913 - 118 E HA 4.916 - 118 E HN 8.460 - 118 E C 175.740 - 118 E CA 55.430 - 118 E CB 30.710 - 118 E N 126.913 - 119 E HA 4.756 - 119 E HN 8.070 - 119 E C 174.440 - 119 E CA 54.670 - 119 E CB 33.220 - 119 E N 124.013 - 120 W HA 5.416 - 120 W HN 8.250 - 120 W C 178.640 - 120 W CA 56.140 - 120 W CB 31.550 - 120 W N 119.513 - 121 R HA 4.606 - 121 R HN 9.070 - 121 R C 175.740 - 121 R CA 54.010 - 121 R CB 33.300 - 121 R N 122.013 - 122 D HA 4.906 - 122 D HN 8.260 - 122 D C 177.340 - 122 D CA 54.290 - 122 D CB 40.780 - 122 D N 122.713 - 123 L HA 4.246 - 123 L HN 8.500 - 123 L C 177.240 - 123 L CA 55.430 - 123 L CB 42.160 - 123 L N 121.913 - 124 Q HA 4.866 - 124 Q HN 9.010 - 124 Q C 176.640 - 124 Q CA 53.670 - 124 Q CB 31.570 - 124 Q N 120.313 - 125 S HA 4.346 - 125 S HN 8.590 - 125 S C 175.940 - 125 S CA 58.840 - 125 S CB 63.680 - 125 S N 116.313 - -S2 -1 0.656958266641 E -2 0.700532437019 K -3 0.790118479203 L -4 0.858258261625 G -5 0.898856906403 K -6 0.917193464871 L -7 0.926637716549 Q -8 0.929642913024 Y -9 0.920522587693 S -10 0.899896390053 L -11 0.862582236689 D -12 0.84768523172 Y -13 0.842611790468 D -14 0.845218115839 F -15 0.823396457373 Q -16 0.830735558968 N -17 0.851804108459 N -18 0.891793443135 Q -19 0.894001270727 L -20 0.890170876039 L -21 0.886214120138 V -22 0.885644628303 G -23 0.89369727324 I -24 0.905771439277 I -25 0.924589149559 Q -26 0.926951852687 A -27 0.895581779255 A -28 0.81305356948 E -29 0.723866330711 L -30 0.678115449085 P -31 0.670300615683 A -37 0.848728631341 T -38 0.870493369709 S -39 0.891703417777 D -40 0.905894591076 P -41 0.90705217164 Y -42 0.909230992628 V -43 0.911742076874 K -44 0.913276796436 V -45 0.89553768215 F -46 0.857378698928 L -47 0.791359769287 L -48 0.739980491016 P -52 0.802631657448 K -53 0.844547501034 K -54 0.858890097949 F -55 0.880859725017 E -56 0.855028671556 T -57 0.820540260174 K -58 0.772989922328 V -59 0.732229193151 H -60 0.735225662457 R -61 0.753644909419 K -62 0.797751234884 T -63 0.79702764507 L -64 0.778762380412 N -65 0.744622552499 P -66 0.706240917836 V -67 0.703558411729 F -68 0.733533220422 N -69 0.791480827213 E -70 0.838837759861 Q -71 0.849560113216 F -72 0.848663158133 T -73 0.838746101738 F -74 0.835062265558 K -75 0.857411343703 V -76 0.876051259028 P -77 0.897449790154 Y -78 0.875819647233 S -79 0.847636865065 E -80 0.81783528354 L -81 0.80939053037 G -82 0.812522930875 G -83 0.829647306511 K -84 0.836236827998 T -85 0.842739706782 L -86 0.845195872043 V -87 0.858701327682 M -88 0.87297002 A -89 0.878712436528 V -90 0.871577783354 Y -91 0.855769621851 D -92 0.81642435066 F -93 0.764919914628 D -94 0.670353800252 R -95 0.573252525952 F -96 0.540457272459 S -97 0.55914462648 K -98 0.645845534352 H -99 0.709787781017 D -100 0.776656523683 I -101 0.819097828126 I -102 0.852729256294 G -103 0.876378990723 E -104 0.876031029336 F -105 0.881318978193 K -106 0.870757472182 V -107 0.862995872748 P -108 0.821652001647 M -109 0.77960154819 N -110 0.745162875074 T -111 0.747212442029 V -112 0.758394575568 D -113 0.766553599087 F -116 0.741451569832 V -117 0.762060523676 T -118 0.799017190415 E -119 0.837839302113 E -120 0.861529462325 W -121 0.837132308617 R -122 0.811193504675 D -123 0.753677103188 L -124 0.700231524855 Q -125 0.662885016034 S - -pH -5.00 diff --git a/train_model/shifts/thioredoxin_red.tab b/train_model/shifts/thioredoxin_red.tab deleted file mode 100644 index 581d0e3..0000000 --- a/train_model/shifts/thioredoxin_red.tab +++ /dev/null @@ -1,537 +0,0 @@ -REMARK # subtracted 0.25 ppm from all CA/CB shifts (using xplor prediction) -REMARK # X-RAY: 62C 69C 73C 74M !!! -REMARK SHIFT outlier: 62 A CA, SPARTA prediction error -8.4041 ppm -REMARK SHIFT outlier: 74 T CB, SPARTA prediction error 35.2717 ppm - -DATA FIRST_RESID 1 -DATA SEQUENCE MVKQIESKTA FQEALDAAGD KLVVVDFSAT WCGPCKMIKP FFHSLSEKYS -DATA SEQUENCE NVIFLEVDVD DAQDVASEAE VKATPTFQFF KKGQKVGEFS GANKEKLEAT -DATA SEQUENCE INELV - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M CA 55.283 - 1 M HA 4.010 - 1 M CB 32.430 - 2 V N 124.680 - 2 V CA 61.253 - 2 V HA 4.360 - 2 V CB 34.180 - 3 K N 127.950 - 3 K CA 56.073 - 3 K HA 4.560 - 3 K CB 33.890 - 4 Q N 125.790 - 4 Q CA 55.463 - 4 Q HA 4.750 - 4 Q CB 28.870 - 5 I N 126.120 - 5 I CA 57.773 - 5 I HA 4.370 - 5 I CB 36.480 - 6 E N 123.770 - 6 E CA 56.363 - 6 E HA 4.570 - 6 E CB 30.870 - 7 S N 110.050 - 7 S CA 56.983 - 7 S HA 5.000 - 7 S CB 66.720 - 8 K N 122.420 - 8 K CA 60.333 - 8 K HA 3.950 - 8 K CB 31.910 - 9 T N 115.190 - 9 T CA 66.523 - 9 T HA 4.010 - 9 T CB 68.040 - 10 A N 123.580 - 10 A CA 55.043 - 10 A HA 4.230 - 10 A CB 18.650 - 11 F N 120.400 - 11 F CA 60.643 - 11 F HA 4.100 - 11 F CB 38.600 - 12 Q N 117.260 - 12 Q CA 58.803 - 12 Q HA 3.580 - 12 Q CB 27.900 - 13 E N 117.280 - 13 E CA 59.653 - 13 E HA 3.990 - 13 E CB 29.090 - 14 A N 121.460 - 14 A CA 55.033 - 14 A HA 4.060 - 14 A CB 18.200 - 15 L N 117.200 - 15 L CA 58.113 - 15 L HA 3.720 - 15 L CB 40.900 - 16 D N 119.760 - 16 D CA 57.213 - 16 D HA 4.310 - 16 D CB 40.260 - 17 A N 121.180 - 17 A CA 53.593 - 17 A HA 4.190 - 17 A CB 18.240 - 18 A N 118.620 - 18 A CA 53.883 - 18 A HA 3.920 - 18 A CB 20.340 - 19 G N 105.760 - 19 G CA 47.573 - 19 G HA2 3.920 - 19 G HA3 3.750 - 20 D N 128.710 - 20 D CA 54.363 - 20 D HA 4.650 - 20 D CB 40.680 - 21 K N 119.130 - 21 K CA 57.543 - 21 K HA 4.280 - 21 K CB 33.410 - 22 L N 122.660 - 22 L CA 55.833 - 22 L HA 4.420 - 22 L CB 42.670 - 23 V N 125.700 - 23 V CA 60.423 - 23 V HA 4.850 - 23 V CB 34.120 - 24 V N 126.460 - 24 V CA 60.523 - 24 V HA 4.470 - 24 V CB 33.270 - 25 V N 126.390 - 25 V CA 60.503 - 25 V HA 4.690 - 25 V CB 33.750 - 26 D N 123.090 - 26 D CA 51.223 - 26 D HA 4.300 - 26 D CB 38.130 - 27 F N 125.430 - 27 F CA 57.803 - 27 F HA 4.950 - 27 F CB 38.700 - 28 S N 117.270 - 28 S CA 56.383 - 28 S HA 4.760 - 28 S CB 67.010 - 29 A N 121.890 - 29 A CA 50.893 - 29 A HA 4.810 - 29 A CB 21.630 - 30 T N 116.230 - 30 T CA 65.273 - 30 T HA 3.770 - 30 T CB 69.300 - 31 W N 114.420 - 31 W CA 53.953 - 31 W HA 4.570 - 31 W CB 29.170 - 32 C N 122.960 - 32 C CA 58.093 - 32 C HA 4.400 - 32 C CB 27.630 - 33 G N 119.140 - 33 G CA 49.423 - 33 G HA2 4.250 - 33 G HA3 3.870 - 34 P CA 66.013 - 34 P HA 4.370 - 34 P CB 32.450 - 35 C N 113.960 - 35 C CA 64.423 - 35 C HA 4.000 - 35 C CB 27.460 - 36 K N 120.720 - 36 K CA 59.823 - 36 K HA 3.940 - 36 K CB 31.990 - 37 M N 116.220 - 37 M CA 58.283 - 37 M HA 4.220 - 37 M CB 31.850 - 38 I N 115.790 - 38 I CA 60.993 - 38 I HA 4.600 - 38 I CB 40.530 - 39 K N 125.410 - 39 K CA 62.213 - 39 K HA 4.290 - 39 K CB 29.840 - 40 P CA 66.283 - 40 P HA 4.430 - 40 P CB 30.180 - 41 F N 119.730 - 41 F CA 61.183 - 41 F HA 4.470 - 41 F CB 39.130 - 42 F N 121.750 - 42 F CA 62.813 - 42 F HA 3.980 - 42 F CB 39.500 - 43 H N 114.210 - 43 H CA 59.893 - 43 H HA 3.790 - 43 H CB 28.250 - 44 S N 118.730 - 44 S CA 62.043 - 44 S HA 4.160 - 44 S CB 62.350 - 45 L N 122.820 - 45 L CA 57.663 - 45 L HA 3.800 - 45 L CB 41.180 - 46 S N 114.280 - 46 S CA 60.313 - 46 S HA 3.270 - 46 S CB 62.300 - 47 E N 118.580 - 47 E CA 57.503 - 47 E HA 4.040 - 47 E CB 29.350 - 48 K N 119.320 - 48 K CA 58.253 - 48 K HA 4.000 - 48 K CB 34.070 - 49 Y N 118.590 - 49 Y CA 56.853 - 49 Y HA 4.770 - 49 Y CB 36.990 - 50 S N 115.070 - 50 S CA 60.663 - 50 S HA 4.430 - 50 S CB 62.970 - 51 N N 118.350 - 51 N CA 53.243 - 51 N HA 4.810 - 51 N CB 37.470 - 52 V N 120.910 - 52 V CA 61.093 - 52 V HA 4.470 - 52 V CB 34.460 - 53 I N 127.610 - 53 I CA 60.263 - 53 I HA 4.360 - 53 I CB 38.250 - 54 F N 125.680 - 54 F CA 56.853 - 54 F HA 5.200 - 54 F CB 40.370 - 55 L N 122.270 - 55 L CA 53.023 - 55 L HA 5.380 - 55 L CB 45.560 - 56 E N 120.590 - 56 E CA 55.033 - 56 E HA 4.930 - 56 E CB 33.590 - 57 V N 124.090 - 57 V CA 60.783 - 57 V HA 4.030 - 57 V CB 34.830 - 58 D N 128.590 - 58 D CA 52.913 - 58 D HA 5.010 - 58 D CB 42.090 - 59 V N 118.700 - 59 V CA 64.633 - 59 V HA 3.650 - 59 V CB 30.420 - 60 D N 118.370 - 60 D CA 56.453 - 60 D HA 4.830 - 60 D CB 41.130 - 61 D N 120.800 - 61 D CA 55.953 - 61 D HA 4.650 - 61 D CB 41.050 - 62 A N 125.190 - 62 A HA 4.920 - 62 A CB 16.890 - 63 Q N 120.430 - 63 Q CA 59.353 - 63 Q HA 4.070 - 63 Q CB 28.310 - 64 D N 117.990 - 64 D CA 56.623 - 64 D HA 4.310 - 64 D CB 38.520 - 65 V N 122.310 - 65 V CA 65.683 - 65 V HA 3.450 - 65 V CB 31.040 - 66 A N 120.250 - 66 A CA 55.813 - 66 A HA 3.790 - 66 A CB 18.270 - 67 S N 111.840 - 67 S CA 61.493 - 67 S HA 4.250 - 67 S CB 62.410 - 68 E N 123.340 - 68 E CA 59.383 - 68 E HA 4.090 - 68 E CB 28.640 - 69 A N 119.380 - 69 A CA 52.563 - 69 A HA 4.390 - 69 A CB 19.920 - 70 E N 114.370 - 70 E CA 56.963 - 70 E HA 3.750 - 70 E CB 26.400 - 71 V N 118.230 - 71 V CA 64.133 - 71 V HA 3.580 - 71 V CB 31.540 - 72 K N 127.050 - 72 K CA 56.063 - 72 K HA 4.410 - 72 K CB 33.940 - 73 A N 121.470 - 73 A CA 51.683 - 73 A HA 4.550 - 73 A CB 21.220 - 74 T N 110.110 - 74 T CA 57.773 - 74 T HA 4.600 - 75 P CA 62.933 - 75 P HA 5.000 - 75 P CB 33.320 - 76 T N 118.060 - 76 T CA 63.493 - 76 T HA 4.540 - 76 T CB 72.460 - 77 F N 125.350 - 77 F CA 55.903 - 77 F HA 5.670 - 77 F CB 40.680 - 78 Q N 118.350 - 78 Q CA 54.713 - 78 Q HA 5.010 - 78 Q CB 33.050 - 79 F N 119.220 - 79 F CA 56.123 - 79 F HA 5.530 - 79 F CB 41.360 - 80 F N 121.880 - 80 F CA 56.783 - 80 F HA 5.590 - 80 F CB 44.200 - 81 K N 118.080 - 81 K CA 56.833 - 81 K HA 4.550 - 81 K CB 36.090 - 82 K N 128.420 - 82 K CA 57.133 - 82 K HA 3.970 - 82 K CB 29.790 - 83 G N 104.080 - 83 G CA 46.133 - 83 G HA2 4.180 - 83 G HA3 3.330 - 84 Q N 118.540 - 84 Q CA 53.773 - 84 Q HA 4.730 - 84 Q CB 30.900 - 85 K N 125.850 - 85 K CA 57.513 - 85 K HA 3.970 - 85 K CB 31.230 - 86 V N 121.230 - 86 V CA 61.303 - 86 V HA 4.540 - 86 V CB 32.450 - 87 G N 107.730 - 87 G CA 46.413 - 87 G HA2 4.300 - 87 G HA3 3.720 - 88 E N 118.090 - 88 E CA 56.583 - 88 E HA 5.730 - 88 E CB 32.580 - 89 F N 117.800 - 89 F CA 58.573 - 89 F HA 5.050 - 89 F CB 40.550 - 90 S N 115.210 - 90 S CA 57.413 - 90 S HA 5.360 - 90 S CB 66.040 - 91 G N 110.280 - 91 G CA 44.053 - 91 G HA2 4.730 - 91 G HA3 3.730 - 92 A N 123.760 - 92 A CA 51.283 - 92 A HA 4.440 - 92 A CB 17.930 - 93 N N 122.120 - 93 N CA 52.273 - 93 N HA 4.820 - 93 N CB 38.840 - 94 K N 124.640 - 94 K CA 60.863 - 94 K HA 3.620 - 94 K CB 32.100 - 95 E N 118.940 - 95 E CA 60.363 - 95 E HA 4.080 - 95 E CB 28.400 - 96 K N 120.920 - 96 K CA 58.573 - 96 K HA 3.870 - 96 K CB 32.070 - 97 L N 122.830 - 97 L CA 59.533 - 97 L HA 4.200 - 97 L CB 41.340 - 98 E N 117.110 - 98 E CA 61.043 - 98 E HA 3.850 - 98 E CB 29.440 - 99 A N 120.210 - 99 A CA 55.553 - 99 A HA 4.120 - 99 A CB 18.050 - 100 T N 115.040 - 100 T CA 67.493 - 100 T HA 3.660 - 100 T CB 68.100 - 101 I N 119.970 - 101 I CA 66.933 - 101 I HA 3.240 - 101 I CB 37.890 - 102 N N 113.080 - 102 N CA 57.083 - 102 N HA 4.320 - 102 N CB 39.100 - 103 E N 118.090 - 103 E CA 58.463 - 103 E HA 4.110 - 103 E CB 29.850 - 104 L N 117.390 - 104 L CA 55.433 - 104 L HA 4.410 - 104 L CB 44.980 - 105 V N 123.390 - 105 V CA 65.803 - 105 V HA 3.800 - 105 V CB 31.430 - -S2 -1 0.751101922544 M -2 0.759709444545 V -3 0.79090423433 K -4 0.809607992497 Q -5 0.836299388146 I -6 0.843622189617 E -7 0.872426238359 S -8 0.883085754394 K -9 0.890783637216 T -10 0.880613944867 A -11 0.88455671843 F -12 0.890601653234 Q -13 0.895165081647 E -14 0.893898800823 A -15 0.887182170846 L -16 0.871794951637 D -17 0.826879924697 A -18 0.809616927554 A -19 0.785267348984 G -20 0.757222035886 D -21 0.745256303488 K -22 0.765909482372 L -23 0.835001988308 V -24 0.862396685047 V -25 0.859683488666 V -26 0.832282919247 D -27 0.831386020222 F -28 0.850729687219 S -29 0.884052143724 A -30 0.887627291942 T -31 0.885143582296 W -32 0.871028395996 C -33 0.89137241009 G -34 0.89866175409 P -35 0.915089456834 C -36 0.892112324891 K -37 0.88756798947 M -38 0.880874978916 I -39 0.892796290745 K -40 0.886743359657 P -41 0.895436549046 F -42 0.905889148196 F -43 0.919657095029 H -44 0.914421742491 S -45 0.901334192856 L -46 0.884663913135 S -47 0.848614188077 E -48 0.814562694626 K -49 0.763816430747 Y -50 0.751811016003 S -51 0.747426032466 N -52 0.785487056447 V -53 0.824359038185 I -54 0.866959295409 F -55 0.887201168398 L -56 0.864166475377 E -57 0.837909699733 V -58 0.824696608622 D -59 0.839009474191 V -60 0.86265897998 D -61 0.87385270778 D -62 0.885993706919 A -63 0.89053077087 Q -64 0.902768083163 D -65 0.90484577384 V -66 0.903044854288 A -67 0.872031972417 S -68 0.851514552999 E -69 0.830699236973 A -70 0.827396325497 E -71 0.798162750891 V -72 0.761657620472 K -73 0.757023316922 A -74 0.780499782683 T -75 0.837221636892 P -76 0.872642948567 T -77 0.903708723294 F -78 0.914411833433 Q -79 0.911119427814 F -80 0.891883271819 F -81 0.859263365056 K -82 0.841960293444 K -83 0.833508923148 G -84 0.833868061689 Q -85 0.818029827774 K -86 0.822014943518 V -87 0.830907964138 G -88 0.864534303885 E -89 0.865147803022 F -90 0.864023458291 S -91 0.825278939118 G -92 0.821440218085 A -93 0.833600701278 N -94 0.875897265927 K -95 0.89094354077 E -96 0.894386002353 K -97 0.89417967788 L -98 0.908996632705 E -99 0.921975031478 A -100 0.935601801793 T -101 0.933372665691 I -102 0.904642920645 N -103 0.862026693008 E -104 0.828322711908 L -105 0.815718867727 V - -pH -5.00 diff --git a/train_model/shifts/ubiquitin.tab b/train_model/shifts/ubiquitin.tab deleted file mode 100644 index 18d52db..0000000 --- a/train_model/shifts/ubiquitin.tab +++ /dev/null @@ -1,543 +0,0 @@ -REMARK # ubiquitin -REMARK # marquard@speck.niddk.nih.gov (John Marquardt) -REMARK # mobile residues: -REMARK # 73 L HN 8.320 -REMARK # 74 R HN 8.390 -REMARK # 75 G HN 8.450 -REMARK # 76 G HN 7.920 -REMARK # 73 73 L N 124.22 -REMARK # 73 73 L HA 4.39 -REMARK # 73 73 L C 177.45 -REMARK # 73 73 L CA 54.93 -REMARK # 73 73 L CB 42.53 -REMARK # 73 73 L CG 27.2 -REMARK # 73 73 L CD1 25.03 -REMARK # 73 73 L CD2 23.38 -REMARK # 74 74 R N 121.45 -REMARK # 74 74 R HA 4.308 -REMARK # 74 74 R C 176.87 -REMARK # 74 74 R CA 56.46 -REMARK # 74 74 R CB 30.72 -REMARK # 74 74 R CG 27.11 -REMARK # 74 74 R CD 43.33 -REMARK # 75 75 G N 110.78 -REMARK # 75 75 G HA2 3.98 -REMARK # 75 75 G HA3 3.98 -REMARK # 75 75 G C 173.68 -REMARK # 75 75 G CA 45.35 -REMARK # 76 76 G N 114.68 -REMARK # 76 76 G HA2 3.82 -REMARK # 76 76 G HA3 3.75 -REMARK # 76 76 G C 179.15 -REMARK # 76 76 G CA 46.10 - -DATA FIRST_RESID 1 -DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL -DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %4s %8.3f - - 1 M CA 54.450 - 1 M CB 33.270 - 1 M C 170.540 - 1 M HA 4.230 - 2 Q CA 55.080 - 2 Q CB 30.760 - 2 Q HN 8.900 - 2 Q C 175.920 - 2 Q HA 5.249 - 2 Q N 124.512 - 3 I HN 8.320 - 3 I CB 42.210 - 3 I C 172.450 - 3 I N 116.632 - 3 I HA 4.213 - 3 I CA 59.570 - 4 F HA 5.630 - 4 F HN 8.610 - 4 F CB 41.480 - 4 F N 119.402 - 4 F C 175.320 - 4 F CA 55.210 - 5 V HN 9.300 - 5 V CA 60.620 - 5 V CB 34.230 - 5 V C 174.870 - 5 V HA 4.725 - 5 V N 122.292 - 6 K HN 8.820 - 6 K N 128.812 - 6 K CB 35.050 - 6 K CA 54.520 - 6 K C 177.140 - 6 K HA 5.367 - 7 T HN 8.730 - 7 T CB 70.630 - 7 T HA 4.970 - 7 T CA 60.470 - 7 T N 116.692 - 7 T C 176.910 - 8 L CB 41.970 - 8 L HN 9.100 - 8 L HA 4.310 - 8 L N 122.622 - 8 L C 178.800 - 8 L CA 57.580 - 9 T CB 69.140 - 9 T CA 61.400 - 9 T HA 4.428 - 9 T C 175.520 - 9 T N 106.882 - 9 T HN 7.630 - 10 G HN 7.810 - 10 G N 110.182 - 10 G C 174.070 - 10 G CA 45.460 - 10 G HA3 3.610 - 10 G HA2 4.350 - 11 K HN 7.280 - 11 K CB 33.200 - 11 K C 175.940 - 11 K HA 4.361 - 11 K CA 56.280 - 11 K N 122.892 - 12 T C 174.320 - 12 T CA 62.390 - 12 T CB 69.910 - 12 T HN 8.650 - 12 T HA 5.046 - 12 T N 121.732 - 13 I CA 59.980 - 13 I N 128.402 - 13 I CB 40.950 - 13 I C 175.220 - 13 I HA 4.544 - 13 I HN 9.450 - 14 T N 122.812 - 14 T CB 69.650 - 14 T C 173.790 - 14 T HA 4.964 - 14 T CA 61.940 - 14 T HN 8.710 - 15 L CB 47.070 - 15 L C 174.670 - 15 L CA 52.830 - 15 L N 126.092 - 15 L HN 8.710 - 15 L HA 4.780 - 16 E C 175.860 - 16 E CA 54.820 - 16 E CB 29.450 - 16 E HA 4.917 - 16 E HN 8.140 - 16 E N 123.452 - 17 V CB 36.400 - 17 V C 174.160 - 17 V CA 58.430 - 17 V N 118.502 - 17 V HN 8.900 - 17 V HA 4.714 - 18 E CB 30.310 - 18 E C 176.160 - 18 E N 120.282 - 18 E HA 5.079 - 18 E CA 52.720 - 18 E HN 8.640 - 19 P CA 65.470 - 19 P C 175.310 - 19 P HA 4.141 - 19 P N 135.072 - 19 P CB 31.950 - 20 S CA 57.400 - 20 S C 174.660 - 20 S HA 4.370 - 20 S N 104.692 - 20 S CB 63.370 - 20 S HN 7.040 - 21 D HA 4.695 - 21 D C 176.360 - 21 D CA 55.700 - 21 D N 124.772 - 21 D CB 40.800 - 21 D HN 8.030 - 22 T HN 7.900 - 22 T N 110.092 - 22 T HA 4.920 - 22 T CA 59.690 - 22 T CB 71.200 - 22 T C 176.750 - 23 I CB 34.350 - 23 I CA 62.260 - 23 I HA 3.657 - 23 I C 179.040 - 23 I N 122.482 - 23 I HN 8.560 - 24 E N 122.122 - 24 E CB 28.280 - 24 E CA 60.220 - 24 E C 178.640 - 24 E HA 3.917 - 24 E HN 9.760 - 25 N C 178.380 - 25 N CB 38.450 - 25 N CA 56.060 - 25 N HA 4.525 - 25 N HN 7.920 - 25 N N 121.862 - 26 V C 177.950 - 26 V CA 67.660 - 26 V CB 30.840 - 26 V HA 3.397 - 26 V N 123.002 - 26 V HN 8.070 - 27 K N 120.152 - 27 K CB 33.730 - 27 K CA 59.250 - 27 K HA 4.580 - 27 K C 180.550 - 27 K HN 8.560 - 28 A CB 17.710 - 28 A CA 55.370 - 28 A C 180.300 - 28 A N 124.732 - 28 A HN 8.060 - 28 A HA 4.160 - 29 K CA 59.650 - 29 K C 180.320 - 29 K HA 4.207 - 29 K CB 33.290 - 29 K N 121.232 - 29 K HN 7.850 - 30 I C 178.310 - 30 I HA 3.507 - 30 I N 122.372 - 30 I HN 8.280 - 30 I CA 66.150 - 30 I CB 36.800 - 31 Q CB 27.720 - 31 Q CA 60.000 - 31 Q HA 3.829 - 31 Q N 124.782 - 31 Q C 178.890 - 31 Q HN 8.580 - 32 D HA 4.354 - 32 D C 177.250 - 32 D CA 57.190 - 32 D CB 40.580 - 32 D N 120.652 - 32 D HN 8.010 - 33 K N 116.422 - 33 K HA 4.337 - 33 K HN 7.430 - 33 K CA 58.050 - 33 K CB 34.170 - 33 K C 177.870 - 34 E N 115.162 - 34 E CB 32.660 - 34 E HA 4.625 - 34 E CA 55.170 - 34 E C 177.840 - 34 E HN 8.740 - 35 G N 109.942 - 35 G HA3 3.930 - 35 G HA2 4.140 - 35 G C 173.960 - 35 G HN 8.530 - 35 G CA 46.080 - 36 I C 173.590 - 36 I CA 57.750 - 36 I HA 4.445 - 36 I N 121.172 - 36 I CB 40.580 - 36 I HN 6.150 - 37 P CB 31.850 - 37 P CA 61.660 - 37 P C 176.940 - 37 P HA 4.634 - 37 P N 142.532 - 38 P C 178.320 - 38 P CB 32.890 - 38 P CA 66.260 - 38 P HA 4.117 - 38 P N 136.222 - 39 D CA 55.640 - 39 D CB 39.540 - 39 D C 177.090 - 39 D N 114.672 - 39 D HN 8.550 - 39 D HA 4.430 - 40 Q C 175.380 - 40 Q N 118.072 - 40 Q HA 4.464 - 40 Q CA 55.640 - 40 Q HN 7.820 - 40 Q CB 30.140 - 41 Q HN 7.480 - 41 Q CA 56.470 - 41 Q CB 31.650 - 41 Q HA 4.244 - 41 Q N 119.012 - 41 Q C 176.300 - 42 R HN 8.530 - 42 R CB 31.750 - 42 R CA 55.050 - 42 R HA 4.500 - 42 R N 123.972 - 42 R C 174.050 - 43 L HN 8.820 - 43 L N 125.332 - 43 L CB 45.790 - 43 L CA 52.980 - 43 L C 175.290 - 44 I HA 4.992 - 44 I HN 9.030 - 44 I CB 41.420 - 44 I N 123.212 - 44 I CA 58.980 - 44 I C 176.060 - 45 F CA 57.020 - 45 F CB 43.760 - 45 F HN 8.830 - 45 F HA 5.045 - 45 F N 126.682 - 45 F C 174.470 - 46 A CB 16.570 - 46 A N 133.492 - 46 A HN 8.810 - 46 A C 177.290 - 46 A HA 3.690 - 46 A CA 52.540 - 47 G HN 8.130 - 47 G HA3 3.480 - 47 G N 103.632 - 47 G C 173.810 - 47 G HA2 4.100 - 47 G CA 45.350 - 48 K N 122.862 - 48 K HN 7.980 - 48 K CA 54.550 - 48 K C 174.700 - 48 K CB 34.530 - 48 K HA 4.622 - 49 Q N 123.702 - 49 Q C 175.670 - 49 Q HA 4.560 - 49 Q CA 55.740 - 49 Q CB 29.000 - 49 Q HN 8.600 - 50 L HN 8.530 - 50 L CA 54.240 - 50 L N 126.812 - 50 L HA 4.090 - 50 L C 176.660 - 50 L CB 41.570 - 51 E HN 8.400 - 51 E N 124.232 - 51 E HA 4.488 - 51 E C 175.870 - 51 E CA 55.960 - 51 E CB 31.570 - 52 D HN 8.160 - 52 D N 121.322 - 52 D HA 4.359 - 52 D CA 56.960 - 52 D CB 40.850 - 52 D C 177.330 - 53 G HN 9.390 - 53 G CA 45.170 - 53 G N 107.952 - 53 G HA2 4.160 - 53 G HA3 3.930 - 53 G C 174.870 - 54 R HN 7.460 - 54 R C 175.350 - 54 R CA 54.390 - 54 R HA 4.695 - 54 R CB 32.650 - 54 R N 120.342 - 55 T HN 8.730 - 55 T CB 72.260 - 55 T CA 59.690 - 55 T C 176.560 - 55 T HA 5.240 - 55 T N 109.692 - 56 L HN 8.140 - 56 L HA 4.060 - 56 L C 180.810 - 56 L N 119.212 - 56 L CA 58.710 - 56 L CB 40.370 - 57 S CB 62.530 - 57 S CA 61.080 - 57 S HN 8.470 - 57 S HA 4.370 - 57 S N 114.622 - 57 S C 178.310 - 58 D CB 40.100 - 58 D N 125.482 - 58 D HN 7.930 - 58 D C 177.400 - 58 D CA 57.180 - 58 D HA 4.296 - 59 Y N 116.802 - 59 Y CB 40.070 - 59 Y HA 4.670 - 59 Y CA 58.250 - 59 Y HN 7.250 - 59 Y C 174.700 - 60 N CA 54.120 - 60 N N 117.192 - 60 N HA 4.355 - 60 N C 174.340 - 60 N CB 37.410 - 60 N HN 8.150 - 61 I HN 7.250 - 61 I CB 36.740 - 61 I CA 62.420 - 61 I C 174.610 - 61 I N 119.892 - 61 I HA 3.393 - 62 Q CA 53.660 - 62 Q HA 4.506 - 62 Q HN 7.610 - 62 Q N 126.032 - 62 Q CB 31.650 - 62 Q C 175.970 - 63 K CB 32.650 - 63 K C 175.810 - 63 K HN 8.490 - 63 K HA 4.001 - 63 K N 121.592 - 63 K CA 57.790 - 64 E N 115.242 - 64 E CA 57.890 - 64 E HA 3.465 - 64 E C 175.250 - 64 E CB 25.900 - 64 E HN 9.280 - 65 S CB 64.910 - 65 S CA 60.890 - 65 S C 172.160 - 65 S HA 4.640 - 65 S N 116.022 - 65 S HN 7.670 - 66 T HA 5.270 - 66 T HN 8.730 - 66 T CB 70.080 - 66 T CA 62.340 - 66 T N 118.402 - 66 T C 173.950 - 67 L HN 9.410 - 67 L CB 44.260 - 67 L CA 53.900 - 67 L HA 5.060 - 67 L C 175.770 - 67 L N 128.402 - 68 H N 119.672 - 68 H HA 5.240 - 68 H CB 30.530 - 68 H CA 55.000 - 68 H C 173.150 - 68 H HN 9.230 - 69 L HA 5.190 - 69 L C 175.270 - 69 L N 125.752 - 69 L CA 53.890 - 69 L CB 44.380 - 69 L HN 8.340 - 70 V HN 9.200 - 70 V HA 4.350 - 70 V CB 34.910 - 70 V CA 60.800 - 70 V C 174.000 - 70 V N 128.232 - 71 L HA 5.060 - 71 L CB 42.850 - 71 L HN 8.120 - 71 L CA 53.940 - 71 L C 177.830 - 71 L N 124.422 - 72 R HN 8.580 - 72 R HA 4.301 - 72 R N 124.782 - 72 R C 175.350 - 72 R CA 55.610 - 72 R CB 31.350 - -S2 -1 0.882763688984 M -2 0.884266024406 Q -3 0.888210272884 I -4 0.893654854778 F -5 0.894240100211 V -6 0.88556662387 K -7 0.852327586227 T -8 0.79219768518 L -9 0.720299004846 T -10 0.693378144882 G -11 0.718958559767 K -12 0.783677613494 T -13 0.839361489433 I -14 0.854853087187 T -15 0.869559485082 L -16 0.872031016898 E -17 0.887109283967 V -18 0.878618560031 E -19 0.867999364887 P -20 0.85610244617 S -21 0.858036230403 D -22 0.875217110417 T -23 0.888930305163 I -24 0.905041603488 E -25 0.908239983842 N -26 0.910504474771 V -27 0.900298776834 K -28 0.893602894175 A -29 0.893057362388 K -30 0.901900692087 I -31 0.899688196068 Q -32 0.882157744898 D -33 0.824149676243 K -34 0.779198219889 E -35 0.736800335063 G -36 0.754548250427 I -37 0.784596453709 P -38 0.825858171453 P -39 0.8136643482 D -40 0.771367209108 Q -41 0.766580275756 Q -42 0.797067097494 R -43 0.855033328148 L -44 0.870279454923 I -45 0.8355456774 F -46 0.807901085512 A -47 0.7657688333 G -48 0.759817876731 K -49 0.699947853408 Q -50 0.718382255064 L -51 0.719778800724 E -52 0.792956442756 D -53 0.804741667253 G -54 0.848160477555 R -55 0.872776951966 T -56 0.899388603205 L -57 0.89148626094 S -58 0.873794197397 D -59 0.837430717123 Y -60 0.818000795986 N -61 0.803731552619 I -62 0.818941047088 Q -63 0.835245887965 K -64 0.86186548612 E -65 0.87194273554 S -66 0.871824171383 T -67 0.868895454724 L -68 0.867278212282 H -69 0.873174561103 L -70 0.858355636092 V -71 0.823561720295 L -72 0.79887472498 R - -pH -5.00 diff --git a/train_model/shifts/vegf.tab b/train_model/shifts/vegf.tab deleted file mode 100644 index 006ae80..0000000 --- a/train_model/shifts/vegf.tab +++ /dev/null @@ -1,681 +0,0 @@ -REMARK SHIFT outlier: 50 C CB, SPARTA prediction error 12.5921 ppm -REMARK SHIFT outlier: 47 C H, SPARTA prediction error 3.01096 ppm - -DATA SEQUENCE HHEVVKFMDV YQRSYcHPIE TLVDIFQEYP DEIEYIFKPS CVPLMRcGGc -DATA SEQUENCE cNDEGLEcVP TEESNITMQI MRIKPHQGQH IGEMSFLQHN KcEcRPKKD - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %-4s %8.2f - - 1 H HA 3.96 - 1 H CA 56.55 - 1 H CB 32.93 - 2 H HA 4.67 - 2 H CA 56.23 - 2 H CB 31.29 - 3 E HA 4.34 - 3 E C 175.71 - 3 E CA 56.55 - 3 E CB 30.56 - 4 V HA 4.25 - 4 V H 7.99 - 4 V C 175.63 - 4 V CA 61.43 - 4 V CB 33.50 - 4 V N 122.83 - 5 V HA 4.09 - 5 V H 8.47 - 5 V C 175.82 - 5 V CA 62.72 - 5 V CB 31.79 - 5 V N 128.25 - 6 K HA 4.08 - 6 K H 8.79 - 6 K C 177.98 - 6 K CA 56.63 - 6 K CB 32.75 - 6 K N 127.22 - 7 F HA 4.42 - 7 F H 8.69 - 7 F C 176.10 - 7 F CA 61.77 - 7 F CB 39.86 - 7 F N 122.11 - 8 M HA 4.34 - 8 M H 8.91 - 8 M C 179.33 - 8 M CA 56.94 - 8 M CB 29.44 - 8 M N 114.31 - 9 D HA 4.55 - 9 D H 7.24 - 9 D C 177.76 - 9 D CA 57.18 - 9 D CB 40.64 - 9 D N 118.89 - 10 V HA 3.38 - 10 V H 7.81 - 10 V C 177.96 - 10 V CA 66.63 - 10 V CB 31.86 - 10 V N 119.77 - 11 Y HA 4.01 - 11 Y H 8.55 - 11 Y C 177.59 - 11 Y CA 61.06 - 11 Y CB 38.44 - 11 Y N 118.68 - 12 Q HA 3.82 - 12 Q H 8.26 - 12 Q C 178.29 - 12 Q CA 59.23 - 12 Q CB 28.17 - 12 Q N 115.68 - 13 R HA 4.03 - 13 R H 7.76 - 13 R C 177.25 - 13 R CA 57.91 - 13 R CB 31.34 - 13 R N 116.13 - 14 S HA 4.36 - 14 S H 7.83 - 14 S C 172.57 - 14 S CA 58.54 - 14 S CB 64.63 - 14 S N 112.74 - 15 Y HA 4.19 - 15 Y H 6.86 - 15 Y C 175.23 - 15 Y CA 59.66 - 15 Y CB 38.47 - 15 Y N 123.40 - 16 C HA 4.70 - 16 C H 7.13 - 16 C C 171.53 - 16 C CA 55.68 - 16 C CB 37.71 - 16 C N 127.35 - 17 H HA 4.84 - 17 H H 9.20 - 17 H C 170.46 - 17 H CA 55.73 - 17 H CB 26.36 - 17 H N 124.72 - 18 P HA 4.31 - 18 P C 175.22 - 18 P CA 64.59 - 18 P CB 31.78 - 19 I HA 4.55 - 19 I H 8.99 - 19 I C 175.10 - 19 I CA 59.10 - 19 I CB 42.60 - 19 I N 124.03 - 20 E HA 4.20 - 20 E H 8.60 - 20 E C 175.18 - 20 E CA 58.99 - 20 E CB 29.48 - 20 E N 129.77 - 21 T HA 4.29 - 21 T H 9.38 - 21 T C 171.62 - 21 T CA 61.47 - 21 T CB 71.19 - 21 T N 127.14 - 22 L HA 4.89 - 22 L H 8.57 - 22 L C 176.17 - 22 L CA 53.02 - 22 L CB 39.59 - 22 L N 128.46 - 23 V HA 4.13 - 23 V H 8.67 - 23 V C 175.42 - 23 V CA 61.07 - 23 V CB 34.68 - 23 V N 125.51 - 24 D HA 4.71 - 24 D H 8.54 - 24 D C 177.58 - 24 D CA 54.64 - 24 D CB 41.99 - 24 D N 127.07 - 25 I HA 3.50 - 25 I H 8.62 - 25 I C 177.94 - 25 I CA 66.67 - 25 I CB 37.76 - 25 I N 127.39 - 26 F HA 4.52 - 26 F H 8.52 - 26 F C 177.16 - 26 F CA 59.41 - 26 F CB 38.09 - 26 F N 117.21 - 27 Q HA 4.18 - 27 Q H 7.56 - 27 Q C 177.30 - 27 Q CA 57.84 - 27 Q CB 28.88 - 27 Q N 116.11 - 28 E HA 4.16 - 28 E H 7.24 - 28 E C 176.11 - 28 E CA 56.81 - 28 E CB 31.21 - 28 E N 117.74 - 29 Y HA 4.93 - 29 Y H 8.24 - 29 Y C 173.46 - 29 Y CA 56.62 - 29 Y CB 38.37 - 29 Y N 117.84 - 30 P HA 4.67 - 30 P C 177.77 - 30 P CA 64.67 - 30 P CB 31.91 - 31 D HA 4.83 - 31 D H 8.48 - 31 D C 177.51 - 31 D CA 54.44 - 31 D CB 40.69 - 31 D N 115.77 - 32 E HA 4.88 - 32 E H 7.80 - 32 E C 176.37 - 32 E CA 56.33 - 32 E CB 28.69 - 32 E N 121.77 - 33 I HA 4.36 - 33 I H 7.42 - 33 I C 176.58 - 33 I CA 62.09 - 33 I CB 39.21 - 33 I N 114.85 - 34 E HA 4.19 - 34 E H 8.46 - 34 E C 175.78 - 34 E CA 57.50 - 34 E CB 30.20 - 34 E N 120.57 - 35 Y HA 4.79 - 35 Y H 7.67 - 35 Y C 175.15 - 35 Y CA 57.07 - 35 Y CB 40.83 - 35 Y N 116.20 - 36 I HA 4.28 - 36 I H 8.47 - 36 I C 174.63 - 36 I CA 60.50 - 36 I CB 40.06 - 36 I N 118.24 - 37 F HA 5.69 - 37 F H 8.16 - 37 F C 176.40 - 37 F CA 56.45 - 37 F CB 42.52 - 37 F N 123.45 - 38 K HA 4.78 - 38 K H 8.99 - 38 K C 175.27 - 38 K CA 53.89 - 38 K CB 36.21 - 38 K N 119.74 - 39 P HA 5.24 - 39 P C 174.13 - 39 P CA 63.69 - 39 P CB 36.05 - 40 S HA 4.35 - 40 S H 8.28 - 40 S C 173.13 - 40 S CA 58.97 - 40 S CB 63.77 - 40 S N 108.19 - 41 C HA 5.68 - 41 C H 8.14 - 41 C C 170.78 - 41 C CA 55.80 - 41 C CB 39.31 - 41 C N 123.68 - 42 V HA 4.83 - 42 V H 8.47 - 42 V C 172.74 - 42 V CA 56.80 - 42 V CB 34.11 - 42 V N 110.01 - 43 P HA 4.97 - 43 P C 175.26 - 43 P CA 60.79 - 43 P CB 30.31 - 44 L HA 4.74 - 44 L H 9.00 - 44 L C 176.44 - 44 L CA 52.52 - 44 L CB 47.02 - 44 L N 124.35 - 45 M HA 4.78 - 45 M H 8.63 - 45 M C 176.61 - 45 M CA 53.79 - 45 M CB 31.38 - 45 M N 121.13 - 46 R HA 4.58 - 46 R H 8.65 - 46 R C 176.05 - 46 R CA 51.98 - 46 R CB 34.68 - 46 R N 125.39 - 47 C HA 4.34 - 47 C C 175.09 - 47 C CA 57.18 - 47 C CB 39.52 - 47 C N 125.87 - 48 G HA2 3.67 - 48 G H 8.41 - 48 G HA3 4.33 - 48 G C 170.24 - 48 G CA 44.46 - 48 G N 111.95 - 49 G HA2 3.48 - 49 G H 8.25 - 49 G HA3 4.63 - 49 G C 173.71 - 49 G CA 44.62 - 49 G N 104.01 - 50 C HA 5.24 - 50 C H 8.08 - 50 C C 174.66 - 50 C CA 52.48 - 50 C N 111.52 - 51 C HA 4.54 - 51 C H 8.08 - 51 C C 174.51 - 51 C CA 54.13 - 51 C CB 45.06 - 51 C N 117.91 - 52 N HA 4.61 - 52 N C 172.98 - 52 N CA 55.44 - 52 N CB 38.04 - 53 D HA 4.83 - 53 D H 6.83 - 53 D C 175.53 - 53 D CA 53.05 - 53 D CB 47.18 - 53 D N 114.00 - 54 E HA 4.28 - 54 E H 8.79 - 54 E C 176.22 - 54 E CA 58.33 - 54 E CB 29.39 - 54 E N 123.92 - 55 G HA2 3.76 - 55 G H 9.12 - 55 G HA3 4.18 - 55 G C 173.45 - 55 G CA 45.07 - 55 G N 107.96 - 56 L HA 4.95 - 56 L H 7.57 - 56 L C 174.48 - 56 L CA 53.18 - 56 L CB 44.36 - 56 L N 120.67 - 57 E HA 4.67 - 57 E H 9.24 - 57 E C 173.94 - 57 E CA 53.19 - 57 E CB 32.81 - 57 E N 118.67 - 58 C HA 4.81 - 58 C H 8.60 - 58 C C 173.88 - 58 C CA 54.48 - 58 C CB 35.76 - 58 C N 122.77 - 59 V HA 4.87 - 59 V H 8.94 - 59 V C 172.65 - 59 V CA 57.70 - 59 V CB 34.08 - 59 V N 123.99 - 60 P HA 5.10 - 60 P C 178.25 - 60 P CA 62.15 - 60 P CB 31.68 - 61 T HA 4.42 - 61 T H 8.45 - 61 T C 175.15 - 61 T CA 60.81 - 61 T CB 68.64 - 61 T N 110.69 - 62 E HA 4.61 - 62 E H 7.20 - 62 E C 174.97 - 62 E CA 56.77 - 62 E CB 34.03 - 62 E N 120.77 - 63 E HA 5.50 - 63 E H 8.82 - 63 E C 174.84 - 63 E CA 54.88 - 63 E CB 33.84 - 63 E N 125.71 - 64 S HA 4.75 - 64 S H 8.83 - 64 S C 172.47 - 64 S CA 57.76 - 64 S CB 64.95 - 64 S N 113.42 - 65 N HA 5.82 - 65 N H 8.53 - 65 N C 174.83 - 65 N CA 52.69 - 65 N CB 41.53 - 65 N N 117.80 - 66 I HA 4.74 - 66 I H 9.36 - 66 I C 172.77 - 66 I CA 59.28 - 66 I CB 42.38 - 66 I N 122.47 - 67 T HA 5.20 - 67 T H 8.46 - 67 T C 173.31 - 67 T CA 61.79 - 67 T CB 69.35 - 67 T N 122.82 - 68 M HA 5.07 - 68 M H 9.19 - 68 M C 174.48 - 68 M CA 54.33 - 68 M CB 37.41 - 68 M N 123.85 - 69 Q HA 4.83 - 69 Q H 8.09 - 69 Q C 173.05 - 69 Q CA 55.82 - 69 Q CB 29.58 - 69 Q N 121.08 - 70 I HA 4.74 - 70 I H 8.26 - 70 I C 176.13 - 70 I CA 57.44 - 70 I CB 41.66 - 70 I N 119.35 - 71 M HA 4.69 - 71 M H 9.05 - 71 M C 173.85 - 71 M CA 55.79 - 71 M CB 34.04 - 71 M N 127.24 - 72 R HA 4.82 - 72 R H 8.82 - 72 R C 175.54 - 72 R CA 54.65 - 72 R CB 32.31 - 72 R N 127.23 - 73 I HA 4.54 - 73 I H 9.25 - 73 I C 175.15 - 73 I CA 60.79 - 73 I CB 40.57 - 73 I N 125.70 - 74 K HA 5.03 - 74 K H 8.35 - 74 K C 174.37 - 74 K CA 52.76 - 74 K CB 34.24 - 74 K N 128.46 - 75 P HA 4.06 - 75 P C 176.35 - 75 P CA 64.47 - 75 P CB 31.45 - 76 H HA 4.30 - 76 H H 7.97 - 76 H C 175.05 - 76 H CA 58.07 - 76 H CB 28.60 - 76 H N 121.02 - 77 Q HA 4.69 - 77 Q H 8.32 - 77 Q C 175.69 - 77 Q CA 56.28 - 77 Q CB 31.11 - 77 Q N 118.62 - 78 G HA2 3.99 - 78 G H 8.20 - 78 G HA3 4.34 - 78 G C 172.17 - 78 G CA 45.53 - 78 G N 107.89 - 79 Q HA 5.30 - 79 Q H 8.25 - 79 Q C 174.91 - 79 Q CA 54.08 - 79 Q CB 31.70 - 79 Q N 116.83 - 80 H HA 4.82 - 80 H H 8.35 - 80 H C 173.58 - 80 H CA 56.08 - 80 H CB 33.04 - 80 H N 118.35 - 81 I HA 4.42 - 81 I H 8.52 - 81 I C 175.47 - 81 I CA 61.02 - 81 I CB 37.71 - 81 I N 124.47 - 82 G HA2 3.68 - 82 G H 8.56 - 82 G HA3 4.67 - 82 G C 171.67 - 82 G CA 43.88 - 82 G N 115.94 - 83 E HA 4.82 - 83 E H 8.22 - 83 E C 176.69 - 83 E CA 55.84 - 83 E CB 30.89 - 83 E N 118.62 - 84 M HA 4.52 - 84 M H 9.07 - 84 M C 173.66 - 84 M CA 55.17 - 84 M CB 37.77 - 84 M N 123.10 - 85 S HA 5.48 - 85 S H 7.92 - 85 S C 173.69 - 85 S CA 56.78 - 85 S CB 64.67 - 85 S N 116.42 - 86 F HA 4.95 - 86 F H 9.26 - 86 F C 174.19 - 86 F CA 56.44 - 86 F CB 45.58 - 86 F N 122.60 - 87 L HA 4.88 - 87 L H 8.97 - 87 L C 176.81 - 87 L CA 54.92 - 87 L CB 43.95 - 87 L N 122.97 - 88 Q HA 4.78 - 88 Q H 9.42 - 88 Q C 173.88 - 88 Q CA 54.35 - 88 Q CB 32.58 - 88 Q N 122.58 - 89 H HA 5.23 - 89 H H 8.48 - 89 H C 174.29 - 89 H CA 52.52 - 89 H CB 33.68 - 89 H N 120.68 - 90 N HA 4.81 - 90 N H 8.64 - 90 N C 174.88 - 90 N CA 53.96 - 90 N CB 40.38 - 90 N N 119.09 - 91 K HA 4.45 - 91 K H 7.59 - 91 K C 175.30 - 91 K CA 56.16 - 91 K CB 37.41 - 91 K N 117.61 - 92 C HA 5.57 - 92 C H 8.83 - 92 C C 173.25 - 92 C CA 54.13 - 92 C CB 48.37 - 92 C N 121.53 - 93 E HA 4.62 - 93 E H 9.39 - 93 E C 173.60 - 93 E CA 55.11 - 93 E CB 34.62 - 93 E N 121.41 - 94 C HA 5.31 - 94 C H 8.21 - 94 C C 174.09 - 94 C CA 57.21 - 94 C CB 46.07 - 94 C N 120.40 - 95 R HA 5.00 - 95 R H 9.18 - 95 R C 173.49 - 95 R CA 52.83 - 95 R CB 32.82 - 95 R N 123.89 - 96 P HA 4.63 - 96 P C 177.04 - 96 P CA 63.67 - 96 P CB 31.95 - 97 K HA 4.14 - 97 K H 8.14 - 97 K C 176.36 - 97 K CA 57.11 - 97 K CB 33.55 - 97 K N 123.92 - 98 K HA 4.39 - 98 K H 8.39 - 98 K C 175.16 - 98 K CA 56.23 - 98 K CB 33.26 - 98 K N 123.20 - 99 D HA 4.39 - 99 D H 7.83 - 99 D C 180.72 - 99 D CA 55.90 - 99 D CB 42.45 - 99 D N 127.09 - -S2 -1 0.415923111679 H -2 0.447337852783 H -3 0.496926732978 E -4 0.561418180854 V -5 0.618768651312 V -6 0.703877633639 K -7 0.78835944244 F -8 0.861677621571 M -9 0.89451896747 D -10 0.903875645705 V -11 0.897471969797 Y -12 0.874605793221 Q -13 0.83252659117 R -14 0.822161348886 S -15 0.832319508267 Y -16 0.862278593272 C -17 0.858281613369 H -18 0.847447408178 P -19 0.849081180593 I -20 0.860893448879 E -21 0.867842220396 T -22 0.856744712895 L -23 0.857615225115 V -24 0.864048757662 D -25 0.877925954625 I -26 0.850441696996 F -27 0.806382259071 Q -28 0.754067627517 E -29 0.743309670333 Y -30 0.754594968606 P -31 0.779099206756 D -32 0.766265673328 E -33 0.758203997952 I -34 0.754598048014 E -35 0.793186062255 Y -36 0.822887069438 I -37 0.860402847161 F -38 0.86194681902 K -39 0.879383604622 P -40 0.888437376714 S -41 0.915502651418 C -42 0.917453794953 V -43 0.903568766875 P -44 0.878427284541 L -45 0.852963683683 M -46 0.855093781814 R -47 0.863321909451 C -48 0.891509652677 G -49 0.904972378842 G -50 0.917980782207 C -51 0.90170274839 C -52 0.863409297178 N -53 0.801955791478 D -54 0.782374450048 E -55 0.794722349748 G -56 0.846992899125 L -57 0.875405406144 E -58 0.88389951617 C -59 0.863564523805 V -60 0.826494244193 P -61 0.810520910004 T -62 0.817359893484 E -63 0.84971675275 E -64 0.869857308329 S -65 0.884050466663 N -66 0.892047239899 I -67 0.886388583933 T -68 0.879754949676 M -69 0.864020938721 Q -70 0.859944422908 I -71 0.841264049233 M -72 0.834770724929 R -73 0.812697973364 I -74 0.809130182393 K -75 0.790373617992 P -76 0.783006554366 H -77 0.779057063105 Q -78 0.784148314901 G -79 0.795644890939 Q -80 0.793025714963 H -81 0.793434141781 I -82 0.796921244564 G -83 0.80526197109 E -84 0.826361489636 M -85 0.840777221316 S -86 0.857126157456 F -87 0.858474466402 L -88 0.847515227321 Q -89 0.816160089339 H -90 0.820043787987 N -91 0.843372564341 K -92 0.894430746008 C -93 0.89028396754 E -94 0.860853399645 C -95 0.777305325848 R -96 0.654669212484 P -97 0.495784644265 K -98 0.395691611992 K -99 0.344643384594 D - -pH -5.00 diff --git a/train_model/shifts/xylanase.tab b/train_model/shifts/xylanase.tab deleted file mode 100644 index 8317045..0000000 --- a/train_model/shifts/xylanase.tab +++ /dev/null @@ -1,1392 +0,0 @@ -REMARK SHIFT outlier: 148 R N, SPARTA prediction error -25.28 ppm -REMARK SHIFT outlier: 57 T HA, SPARTA prediction error 2.10195 ppm - -DATA SEQUENCE MIVTDNSIGN HDGYDYEFWK DSGGSGTMIL NHGGTFSAQW NNVNNILFRK -DATA SEQUENCE GKKFNETQTH QQVGNMSINY GANFQPNGNA YLCVYGWTVD PLVEYYIVDS -DATA SEQUENCE WGNWRPPGAT PKGTITVDGG TYDIYETLRV NQPSIKGIAT FKQYWSVRRS -DATA SEQUENCE KRTSGTISVS NHFRAWENLG MNMGKMYEVA LTVEGYQSSG SANVYSNTLR -DATA SEQUENCE INGNPLS - -VARS RESID RESNAME ATOMNAME SHIFT -FORMAT %4d %1s %-4s %8.2f - - 1 M HA 4.08 - 1 M C 171.44 - 1 M CA 55.50 - 1 M CB 34.15 - 2 I HA 4.72 - 2 I H 8.87 - 2 I C 174.66 - 2 I CA 61.39 - 2 I CB 39.98 - 2 I N 127.76 - 3 V HA 4.38 - 3 V H 9.31 - 3 V C 175.32 - 3 V CA 61.60 - 3 V CB 34.90 - 3 V N 128.24 - 4 T HA 4.80 - 4 T H 8.68 - 4 T C 172.55 - 4 T CA 60.88 - 4 T CB 70.40 - 4 T N 114.33 - 5 D HA 4.53 - 5 D H 7.04 - 5 D C 173.91 - 5 D CA 52.47 - 5 D CB 44.25 - 5 D N 120.17 - 6 N HA 4.82 - 6 N H 8.38 - 6 N C 176.22 - 6 N CA 54.57 - 6 N CB 37.48 - 6 N N 119.52 - 7 S HA 4.82 - 7 S H 8.69 - 7 S C 171.62 - 7 S CA 58.55 - 7 S CB 66.32 - 7 S N 117.94 - 8 I HA 4.51 - 8 I H 8.15 - 8 I C 174.92 - 8 I CA 59.78 - 8 I CB 42.26 - 8 I N 121.54 - 9 G HA2 4.04 - 9 G H 6.82 - 9 G HA3 3.76 - 9 G C 170.54 - 9 G CA 45.81 - 9 G N 109.82 - 10 N HA 5.68 - 10 N H 8.82 - 10 N C 174.16 - 10 N CA 52.99 - 10 N CB 42.66 - 10 N N 121.12 - 11 H HA 4.87 - 11 H H 9.99 - 11 H C 173.69 - 11 H CA 57.75 - 11 H CB 35.91 - 11 H N 128.06 - 12 D HA 4.24 - 12 D H 8.91 - 12 D C 174.90 - 12 D CA 54.69 - 12 D CB 39.79 - 12 D N 127.68 - 13 G HA2 4.28 - 13 G H 7.63 - 13 G HA3 3.67 - 13 G C 174.51 - 13 G CA 45.71 - 13 G N 102.08 - 14 Y HA 4.59 - 14 Y H 8.19 - 14 Y C 176.01 - 14 Y CA 57.50 - 14 Y CB 40.50 - 14 Y N 121.38 - 15 D HA 5.35 - 15 D H 8.95 - 15 D C 175.55 - 15 D CA 55.45 - 15 D CB 41.64 - 15 D N 124.42 - 16 Y HA 5.91 - 16 Y H 9.44 - 16 Y C 174.27 - 16 Y CA 54.67 - 16 Y CB 44.09 - 16 Y N 125.16 - 17 E HA 5.02 - 17 E H 8.53 - 17 E C 173.76 - 17 E CA 56.63 - 17 E CB 32.79 - 17 E N 121.31 - 18 F HA 5.13 - 18 F H 8.97 - 18 F C 174.98 - 18 F CA 55.51 - 18 F CB 43.08 - 18 F N 129.99 - 19 W HA 4.66 - 19 W H 8.52 - 19 W C 172.12 - 19 W CA 58.43 - 19 W CB 32.78 - 19 W N 132.07 - 20 K HA 4.57 - 20 K H 8.51 - 20 K C 174.78 - 20 K CA 54.69 - 20 K CB 34.61 - 20 K N 126.34 - 21 D HA 4.38 - 21 D H 7.56 - 21 D C 175.69 - 21 D CA 51.42 - 21 D CB 40.18 - 21 D N 120.79 - 22 S HA 4.18 - 22 S H 7.98 - 22 S C 175.16 - 22 S CA 60.67 - 22 S CB 63.41 - 22 S N 113.45 - 23 G HA2 4.51 - 23 G H 8.37 - 23 G HA3 3.77 - 23 G C 176.24 - 23 G CA 44.48 - 23 G N 111.80 - 24 G HA2 4.23 - 24 G H 8.73 - 24 G HA3 3.85 - 24 G C 173.69 - 24 G CA 46.47 - 24 G N 113.85 - 25 S HA 4.94 - 25 S H 8.66 - 25 S C 172.43 - 25 S CA 57.12 - 25 S CB 66.62 - 25 S N 112.59 - 26 G HA2 5.34 - 26 G H 9.05 - 26 G HA3 3.99 - 26 G C 171.78 - 26 G CA 46.51 - 26 G N 107.55 - 27 T HA 4.95 - 27 T H 9.22 - 27 T C 172.53 - 27 T CA 62.36 - 27 T CB 72.71 - 27 T N 114.35 - 28 M HA 5.42 - 28 M H 9.59 - 28 M C 173.32 - 28 M CA 54.07 - 28 M CB 37.29 - 28 M N 129.85 - 29 I HA 4.95 - 29 I H 9.16 - 29 I C 175.93 - 29 I CA 60.71 - 29 I CB 38.27 - 29 I N 128.12 - 30 L HA 4.18 - 30 L H 8.57 - 30 L C 174.44 - 30 L CA 54.72 - 30 L CB 40.10 - 30 L N 125.73 - 31 N HA 5.18 - 31 N H 7.42 - 31 N C 173.60 - 31 N CA 51.59 - 31 N CB 41.90 - 31 N N 124.72 - 32 H HA 4.61 - 32 H H 7.86 - 32 H C 177.66 - 32 H CA 56.65 - 32 H CB 29.40 - 32 H N 112.24 - 33 G HA2 3.90 - 33 G H 10.88 - 33 G HA3 3.90 - 33 G C 173.99 - 33 G CA 46.95 - 33 G N 116.81 - 34 G HA2 3.49 - 34 G H 9.07 - 34 G HA3 2.98 - 34 G C 175.77 - 34 G CA 45.00 - 34 G N 117.73 - 35 T HA 4.81 - 35 T H 7.98 - 35 T C 175.15 - 35 T CA 63.42 - 35 T CB 70.31 - 35 T N 112.03 - 36 F HA 5.43 - 36 F H 8.00 - 36 F C 171.92 - 36 F CA 57.15 - 36 F CB 40.10 - 36 F N 114.04 - 37 S HA 5.21 - 37 S H 9.57 - 37 S C 172.57 - 37 S CA 56.75 - 37 S CB 65.91 - 37 S N 115.03 - 38 A HA 5.20 - 38 A H 9.43 - 38 A C 175.87 - 38 A CA 51.26 - 38 A CB 21.31 - 38 A N 126.08 - 39 Q HA 5.02 - 39 Q H 8.69 - 39 Q C 173.80 - 39 Q CA 55.46 - 39 Q CB 32.27 - 39 Q N 122.28 - 40 W HA 5.85 - 40 W H 8.98 - 40 W C 174.35 - 40 W CA 57.10 - 40 W CB 33.76 - 40 W N 123.16 - 41 N HA 5.16 - 41 N H 9.24 - 41 N C 172.59 - 41 N CA 53.22 - 41 N CB 42.23 - 41 N N 120.20 - 42 N HA 4.24 - 42 N H 8.94 - 42 N C 173.68 - 42 N CA 54.28 - 42 N CB 37.34 - 42 N N 122.31 - 43 V HA 4.31 - 43 V H 7.49 - 43 V C 176.48 - 43 V CA 59.97 - 43 V CB 32.28 - 43 V N 107.50 - 44 N HA 4.90 - 44 N H 9.85 - 44 N C 174.52 - 44 N CA 56.95 - 44 N CB 38.71 - 44 N N 121.72 - 45 N HA 5.35 - 45 N H 9.47 - 45 N C 171.82 - 45 N CA 53.08 - 45 N CB 43.04 - 45 N N 118.51 - 46 I HA 5.09 - 46 I H 8.16 - 46 I C 171.59 - 46 I CA 59.24 - 46 I CB 42.59 - 46 I N 120.42 - 47 L HA 4.91 - 47 L H 9.19 - 47 L C 174.25 - 47 L CA 55.74 - 47 L CB 47.34 - 47 L N 125.67 - 48 F HA 5.08 - 48 F H 8.72 - 48 F C 175.13 - 48 F CA 55.50 - 48 F CB 42.42 - 48 F N 119.79 - 49 R HA 5.43 - 49 R H 8.42 - 49 R C 175.38 - 49 R CA 55.30 - 49 R CB 35.23 - 49 R N 118.63 - 50 K HA 5.16 - 50 K H 8.23 - 50 K C 176.84 - 50 K CA 57.33 - 50 K CB 39.54 - 50 K N 120.48 - 51 G HA2 4.60 - 51 G H 9.43 - 51 G HA3 4.33 - 51 G C 169.17 - 51 G CA 47.13 - 51 G N 114.44 - 52 K HA 4.99 - 52 K H 9.36 - 52 K C 173.72 - 52 K CA 54.12 - 52 K CB 36.76 - 52 K N 128.50 - 53 K HA 4.73 - 53 K H 9.09 - 53 K C 176.05 - 53 K CA 54.37 - 53 K CB 34.63 - 53 K N 126.10 - 54 F HA 4.82 - 54 F H 8.27 - 54 F C 175.97 - 54 F CA 56.36 - 54 F CB 42.25 - 54 F N 119.69 - 55 N HA 4.81 - 55 N H 8.15 - 55 N C 175.00 - 55 N CA 52.85 - 55 N CB 37.92 - 55 N N 117.81 - 56 E HA 3.52 - 56 E H 7.41 - 56 E C 174.84 - 56 E CA 57.88 - 56 E CB 26.60 - 56 E N 109.49 - 57 T H 8.27 - 57 T C 175.78 - 57 T CA 62.25 - 57 T CB 72.15 - 57 T N 105.65 - 58 Q HA 5.06 - 58 Q H 9.29 - 58 Q C 176.00 - 58 Q CA 54.87 - 58 Q CB 34.75 - 58 Q N 124.04 - 59 T HA 4.61 - 59 T H 8.74 - 59 T C 176.40 - 59 T CA 60.91 - 59 T CB 70.59 - 59 T N 114.12 - 60 H HA 3.94 - 60 H H 10.63 - 60 H C 178.04 - 60 H CA 60.68 - 60 H CB 30.42 - 60 H N 122.25 - 61 Q HA 3.65 - 61 Q H 7.97 - 61 Q C 178.88 - 61 Q CA 59.81 - 61 Q CB 27.40 - 61 Q N 120.48 - 62 Q HA 3.90 - 62 Q H 7.29 - 62 Q C 178.09 - 62 Q CA 57.82 - 62 Q CB 28.98 - 62 Q N 118.78 - 63 V HA 3.43 - 63 V H 7.79 - 63 V C 176.36 - 63 V CA 66.72 - 63 V CB 32.24 - 63 V N 120.80 - 64 G HA2 4.69 - 64 G H 7.70 - 64 G HA3 3.61 - 64 G C 172.55 - 64 G CA 43.13 - 64 G N 103.82 - 65 N HA 4.62 - 65 N H 7.86 - 65 N C 176.19 - 65 N CA 53.99 - 65 N CB 39.95 - 65 N N 115.31 - 66 M HA 5.32 - 66 M H 9.53 - 66 M C 175.40 - 66 M CA 54.96 - 66 M CB 37.96 - 66 M N 127.39 - 67 S HA 5.09 - 67 S H 8.70 - 67 S C 172.48 - 67 S CA 57.25 - 67 S CB 65.62 - 67 S N 116.69 - 68 I HA 5.39 - 68 I H 8.91 - 68 I C 174.42 - 68 I CA 59.97 - 68 I CB 43.36 - 68 I N 125.49 - 69 N HA 5.66 - 69 N H 8.66 - 69 N C 173.85 - 69 N CA 52.21 - 69 N CB 41.34 - 69 N N 127.32 - 70 Y HA 5.24 - 70 Y H 9.47 - 70 Y C 173.99 - 70 Y CA 55.77 - 70 Y CB 43.86 - 70 Y N 124.15 - 71 G HA2 3.96 - 71 G H 8.47 - 71 G HA3 3.27 - 71 G C 170.54 - 71 G CA 45.64 - 71 G N 110.22 - 72 A HA 5.25 - 72 A H 8.92 - 72 A C 176.42 - 72 A CA 50.57 - 72 A CB 23.49 - 72 A N 123.40 - 73 N HA 5.34 - 73 N H 9.12 - 73 N C 174.90 - 73 N CA 52.68 - 73 N CB 39.58 - 73 N N 120.09 - 74 F HA 5.08 - 74 F H 9.52 - 74 F C 172.08 - 74 F CA 56.88 - 74 F CB 42.29 - 74 F N 129.37 - 75 Q C 172.69 - 75 Q H 8.63 - 75 Q CA 53.09 - 75 Q CB 29.41 - 75 Q N 125.31 - 76 P HA 4.37 - 76 P C 175.47 - 76 P CA 63.20 - 76 P CB 33.40 - 77 N HA 5.00 - 77 N H 8.89 - 77 N C 174.22 - 77 N CA 52.43 - 77 N CB 38.20 - 77 N N 121.67 - 78 G HA2 4.56 - 78 G H 8.22 - 78 G HA3 3.87 - 78 G C 173.39 - 78 G CA 44.52 - 78 G N 110.49 - 79 N HA 5.15 - 79 N H 8.91 - 79 N C 175.50 - 79 N CA 54.61 - 79 N CB 38.63 - 79 N N 123.75 - 80 A HA 5.07 - 80 A H 8.27 - 80 A C 175.28 - 80 A CA 52.19 - 80 A CB 23.83 - 80 A N 128.74 - 81 Y HA 5.95 - 81 Y H 9.36 - 81 Y C 174.06 - 81 Y CA 53.84 - 81 Y CB 42.79 - 81 Y N 115.40 - 82 L HA 4.96 - 82 L H 8.14 - 82 L C 175.66 - 82 L CA 54.01 - 82 L CB 42.74 - 82 L N 124.54 - 83 C HA 6.00 - 83 C H 9.44 - 83 C C 172.31 - 83 C CA 54.46 - 83 C CB 33.86 - 83 C N 121.20 - 84 V HA 4.76 - 84 V H 9.32 - 84 V C 173.27 - 84 V CA 62.44 - 84 V CB 32.52 - 84 V N 120.05 - 85 Y HA 5.22 - 85 Y H 8.93 - 85 Y C 173.22 - 85 Y CA 54.81 - 85 Y CB 43.86 - 85 Y N 130.60 - 86 G HA2 3.79 - 86 G H 5.66 - 86 G HA3 2.93 - 86 G C 169.35 - 86 G CA 44.84 - 86 G N 109.50 - 87 W HA 6.12 - 87 W H 6.80 - 87 W C 178.36 - 87 W CA 54.91 - 87 W CB 35.72 - 87 W N 111.68 - 88 T HA 5.32 - 88 T H 9.68 - 88 T C 172.36 - 88 T CA 60.62 - 88 T CB 71.59 - 88 T N 112.83 - 89 V HA 4.26 - 89 V H 8.92 - 89 V C 175.13 - 89 V CA 60.46 - 89 V CB 34.55 - 89 V N 112.63 - 90 D HA 4.26 - 90 D H 8.42 - 90 D C 173.55 - 90 D CA 55.10 - 90 D CB 40.13 - 90 D N 118.67 - 91 P HA 4.43 - 91 P C 175.17 - 91 P CA 62.70 - 91 P CB 35.10 - 92 L HA 5.06 - 92 L H 8.10 - 92 L C 175.00 - 92 L CA 54.82 - 92 L CB 42.40 - 92 L N 121.82 - 93 V HA 4.55 - 93 V H 8.13 - 93 V C 173.27 - 93 V CA 60.98 - 93 V CB 36.78 - 93 V N 130.81 - 95 Y HA 5.54 - 95 Y H 7.65 - 95 Y C 171.03 - 95 Y CA 54.80 - 95 Y CB 42.77 - 95 Y N 123.57 - 96 Y HA 5.25 - 96 Y H 8.30 - 96 Y C 176.82 - 96 Y CA 57.22 - 96 Y CB 46.07 - 96 Y N 114.26 - 97 I HA 5.04 - 97 I H 9.68 - 97 I C 176.19 - 97 I CA 61.07 - 97 I CB 39.69 - 97 I N 122.04 - 98 V HA 4.41 - 98 V H 9.95 - 98 V C 174.38 - 98 V CA 63.11 - 98 V CB 34.07 - 98 V N 126.08 - 99 D HA 5.66 - 99 D H 8.20 - 99 D C 175.76 - 99 D CA 54.94 - 99 D CB 43.13 - 99 D N 129.26 - 100 S HA 4.43 - 100 S H 8.16 - 100 S C 173.00 - 100 S CA 57.33 - 100 S CB 63.58 - 100 S N 107.95 - 101 W HA 6.54 - 101 W H 7.62 - 101 W C 175.04 - 101 W CA 56.42 - 101 W CB 30.06 - 101 W N 120.52 - 102 G HA2 4.67 - 102 G H 9.39 - 102 G HA3 4.53 - 102 G C 174.15 - 102 G CA 45.33 - 102 G N 110.74 - 103 N HA 4.78 - 103 N H 8.23 - 103 N C 175.57 - 103 N CA 54.22 - 103 N CB 37.96 - 103 N N 124.37 - 104 W HA 4.86 - 104 W H 8.42 - 104 W C 173.54 - 104 W CA 57.49 - 104 W CB 30.69 - 104 W N 122.34 - 105 R HA 2.79 - 105 R H 8.04 - 105 R C 171.67 - 105 R CA 52.37 - 105 R CB 30.40 - 105 R N 132.99 - 107 P HA 3.34 - 107 P C 175.91 - 107 P CA 62.90 - 107 P CB 31.00 - 108 G HA2 4.03 - 108 G H 7.88 - 108 G HA3 3.66 - 108 G C 172.80 - 108 G CA 46.47 - 108 G N 113.58 - 109 A HA 4.72 - 109 A H 6.19 - 109 A C 175.26 - 109 A CA 50.51 - 109 A CB 21.96 - 109 A N 120.48 - 110 T HA 5.00 - 110 T H 8.49 - 110 T C 172.91 - 110 T CA 60.50 - 110 T CB 69.95 - 110 T N 117.71 - 111 P HA 4.09 - 111 P C 177.32 - 111 P CA 63.30 - 111 P CB 32.50 - 112 K HA 4.48 - 112 K H 9.26 - 112 K C 175.93 - 112 K CA 55.44 - 112 K CB 34.26 - 112 K N 119.87 - 113 G HA2 4.15 - 113 G H 7.35 - 113 G HA3 4.15 - 113 G C 171.17 - 113 G CA 45.11 - 113 G N 104.65 - 114 T HA 5.58 - 114 T H 8.31 - 114 T C 173.46 - 114 T CA 60.46 - 114 T CB 73.73 - 114 T N 111.43 - 115 I HA 4.69 - 115 I H 9.06 - 115 I C 173.35 - 115 I CA 59.90 - 115 I CB 40.99 - 115 I N 118.44 - 116 T HA 5.53 - 116 T H 8.70 - 116 T C 173.61 - 116 T CA 61.48 - 116 T CB 69.75 - 116 T N 125.90 - 117 V HA 4.39 - 117 V H 9.15 - 117 V C 172.82 - 117 V CA 60.71 - 117 V CB 33.30 - 117 V N 127.90 - 118 D HA 4.42 - 118 D H 9.07 - 118 D C 177.45 - 118 D CA 55.70 - 118 D CB 40.73 - 118 D N 122.07 - 119 G HA2 4.20 - 119 G H 8.91 - 119 G HA3 3.78 - 119 G C 174.12 - 119 G CA 46.04 - 119 G N 105.10 - 120 G HA2 4.74 - 120 G H 8.14 - 120 G HA3 3.61 - 120 G C 170.97 - 120 G CA 44.05 - 120 G N 109.31 - 121 T HA 5.16 - 121 T H 8.30 - 121 T C 172.33 - 121 T CA 62.70 - 121 T CB 70.81 - 121 T N 115.72 - 122 Y HA 5.18 - 122 Y H 9.74 - 122 Y C 176.07 - 122 Y CA 55.84 - 122 Y CB 39.53 - 122 Y N 125.28 - 123 D HA 5.16 - 123 D H 8.48 - 123 D C 174.43 - 123 D CA 54.81 - 123 D CB 45.61 - 123 D N 121.36 - 124 I HA 5.59 - 124 I H 8.23 - 124 I C 174.94 - 124 I CA 59.86 - 124 I CB 40.23 - 124 I N 122.71 - 125 Y HA 4.91 - 125 Y H 9.39 - 125 Y C 173.03 - 125 Y CA 55.34 - 125 Y CB 42.47 - 125 Y N 122.93 - 126 E HA 5.79 - 126 E H 9.01 - 126 E C 175.45 - 126 E CA 55.19 - 126 E CB 34.34 - 126 E N 121.77 - 127 T HA 4.85 - 127 T H 9.59 - 127 T C 172.90 - 127 T CA 60.40 - 127 T CB 71.47 - 127 T N 118.31 - 128 L HA 4.86 - 128 L H 8.51 - 128 L C 175.85 - 128 L CA 54.61 - 128 L CB 45.67 - 128 L N 122.67 - 129 R HA 4.38 - 129 R H 8.72 - 129 R C 173.52 - 129 R CA 53.00 - 129 R CB 29.98 - 129 R N 127.22 - 130 V HA 4.33 - 130 V H 8.43 - 130 V C 175.69 - 130 V CA 61.48 - 130 V CB 32.97 - 130 V N 122.47 - 131 N HA 3.91 - 131 N H 8.19 - 131 N C 173.61 - 131 N CA 54.47 - 131 N CB 37.27 - 131 N N 127.91 - 132 Q HA 5.02 - 132 Q H 8.86 - 132 Q C 173.40 - 132 Q CA 52.43 - 132 Q CB 30.45 - 132 Q N 117.63 - 133 P HA 4.16 - 133 P C 174.99 - 133 P CA 64.50 - 133 P CB 32.30 - 134 S HA 4.59 - 134 S H 7.52 - 134 S C 175.42 - 134 S CA 56.91 - 134 S CB 69.90 - 134 S N 117.86 - 135 I HA 3.55 - 135 I H 4.23 - 135 I C 175.79 - 135 I CA 63.10 - 135 I CB 36.65 - 135 I N 109.53 - 136 K HA 4.48 - 136 K H 8.01 - 136 K C 175.87 - 136 K CA 52.78 - 136 K CB 31.58 - 136 K N 120.79 - 137 G HA2 4.28 - 137 G H 7.13 - 137 G HA3 3.77 - 137 G C 174.69 - 137 G CA 43.90 - 137 G N 109.13 - 138 I HA 3.99 - 138 I H 8.56 - 138 I C 177.03 - 138 I CA 61.36 - 138 I CB 35.03 - 138 I N 124.00 - 139 A HA 4.84 - 139 A H 9.19 - 139 A C 175.19 - 139 A CA 51.83 - 139 A CB 23.10 - 139 A N 132.64 - 140 T HA 5.54 - 140 T H 8.27 - 140 T C 174.11 - 140 T CA 61.39 - 140 T CB 70.67 - 140 T N 117.63 - 141 F HA 5.11 - 141 F H 8.83 - 141 F C 172.78 - 141 F CA 55.43 - 141 F CB 40.17 - 141 F N 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152 R CB 34.07 - 152 R N 121.42 - 153 T HA 5.12 - 153 T H 8.50 - 153 T C 172.89 - 153 T CA 60.65 - 153 T CB 68.99 - 153 T N 106.12 - 154 S HA 3.99 - 154 S H 7.17 - 154 S C 172.37 - 154 S CA 57.64 - 154 S CB 64.84 - 154 S N 112.32 - 155 G HA2 4.48 - 155 G H 7.72 - 155 G HA3 3.76 - 155 G C 170.93 - 155 G CA 44.01 - 155 G N 106.18 - 156 T HA 5.50 - 156 T H 8.48 - 156 T C 174.41 - 156 T CA 61.52 - 156 T CB 71.55 - 156 T N 118.06 - 157 I HA 4.58 - 157 I H 9.85 - 157 I C 176.59 - 157 I CA 60.17 - 157 I CB 40.42 - 157 I N 126.66 - 158 S HA 4.46 - 158 S H 11.22 - 158 S C 175.13 - 158 S CA 56.96 - 158 S CB 59.42 - 158 S N 131.69 - 159 V HA 2.77 - 159 V H 7.45 - 159 V C 176.52 - 159 V CA 66.60 - 159 V CB 31.93 - 159 V N 125.60 - 160 S HA 3.93 - 160 S H 7.50 - 160 S C 174.27 - 160 S CA 64.22 - 160 S CB 62.12 - 160 S N 111.37 - 161 N HA 4.10 - 161 N H 7.43 - 161 N C 178.55 - 161 N CA 56.64 - 161 N CB 36.87 - 161 N N 119.14 - 162 H HA 3.32 - 162 H H 6.90 - 162 H C 175.11 - 162 H CA 60.85 - 162 H CB 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+30,1AE3_,31,GLN,,,,,,,,,,,,,,,,,,9.31,4.9,,2.04,2.04,,,,,,,,,,,,,,,,2.8,2.8,,,,,,,,, +31,1AE3_,32,LEU,,,,,,,,,,,,,,,,,,8.73,5.17,,1.76,1.76,,,,,,,,,,,,,,,,,,,,,,,,,, +32,1AE3_,33,CYS,,,,,,,,,,,,,,,,,,8.37,5.09,,2.34,2.84,,,,,,,,,,,,,,,,,,,,,,,,,, +33,1AE3_,34,TYR,,,,,,,,,,,,,,,,,,9.07,5.43,,2.81,2.96,6.95,6.95,,,,,6.75,6.75,,,,,,,,,,,,,,,,,, +34,1AE3_,35,VAL,,,,,,,,,,,,,,,,,,9.64,4.73,1.87,,,,,,,,,,,,,,,0.74,,,0.89,,,,,,,,,, +35,1AE3_,36,ASP,,,,,,,,,,,,,,,,,,8.5,4.81,,2.63,3.19,,,,,,,,,,,,,,,,,,,,,,,,,, +36,1AE3_,37,LEU,,,,,,,,,,,,,,,,,,8.47,4.68,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +37,1AE3_,38,GLY,,,,,,,,,,,,,,,,,,8.8,3.995,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +38,1AE3_,39,ASN,,,,,,,,,,,,,,,,,,8.06,5.0,,2.92,3.14,,,7.11,7.76,,,,,,,,,,,,,,,,,,,,,, +39,1AE3_,40,GLU,,,,,,,,,,,,,,,,,,9.0,3.96,,1.9,2.06,,,,,,,,,,,,,,,,2.22,2.22,,,,,,,,, +40,1AE3_,41,HIS,,,,,,,,,,,,,,,,,,7.74,5.17,,3.05,3.33,,7.35,,,,,8.59,,,,,,,,,,,,,,,,,,, +41,1AE3_,42,PRO,,,,,,,,,,,,,,,,,,,4.93,,1.86,2.25,,3.82,,,3.7,,,,,,,,,,,1.88,1.95,,,,,,,,, +42,1AE3_,43,VAL,,,,,,,,,,,,,,,,,,9.09,4.8,2.18,,,,,,,,,,,,,,,1.04,,,1.1,,,,,,,,,, +43,1AE3_,44,LEU,,,,,,,,,,,,,,,,,,8.36,4.61,,1.42,1.68,0.67,0.59,,,,,,,,,,1.42,,,,,,,,,,,,,, +44,1AE3_,45,VAL,,,,,,,,,,,,,,,,,,9.03,4.49,1.91,,,,,,,,,,,,,,,0.82,,,0.82,,,,,,,,,, +45,1AE3_,46,LYS,,,,,,,,,,,,,,,,,,8.15,4.91,,1.37,1.52,,1.63,,,1.63,,,2.91,2.91,,,,,,,1.17,1.15,,,,,,,,, +46,1AE3_,47,ILE,,,,,,,,,,,,,,,,,,9.84,4.33,1.98,,,,,,,,,,,,,,,,0.89,0.69,0.97,,,,,,,,,, +47,1AE3_,48,THR,,,,,,,,,,,,,,,,,,8.37,4.73,4.01,,,,,,,,,,,,,,,,,,1.27,,,,,,,,,, +48,1AE3_,49,LEU,,,,,,,,,,,,,,,,,,8.61,4.35,,1.52,1.52,,,,,,,,,,,,,,,,,,,,,,,,,, +49,1AE3_,50,ASP,,,,,,,,,,,,,,,,,,8.63,4.62,,2.49,2.74,,,,,,,,,,,,,,,,,,,,,,,,,, +50,1AE3_,51,GLU,,,,,,,,,,,,,,,,,,8.86,4.04,,1.95,2.02,,,,,,,,,,,,,,,,2.3,2.3,,,,,,,,, +51,1AE3_,52,GLY,,,,,,,,,,,,,,,,,,8.96,3.915,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +52,1AE3_,53,GLN,,,,,,,,,,,,,,,,,,7.7,4.65,,2.16,2.16,,,,,,,,,,6.35,7.26,,,,,,,,,,,,,,, +53,1AE3_,54,PRO,,,,,,,,,,,,,,,,,,,4.58,,2.27,2.27,,3.88,,,3.6,,,,,,,,,,,1.84,2.0,,,,,,,,, +54,1AE3_,55,ALA,,,,,,,,,,,,,,,,,,8.38,4.02,1.27,,,,,,,,,,,,,,,,,,,,,,,,,,,, +55,1AE3_,56,TYR,,,,,,,,,,,,,,,,,,9.85,4.22,,2.47,2.73,7.15,7.15,,,,,6.82,6.82,,,,,,,,,,,,,,,,,, +56,1AE3_,57,ALA,,,,,,,,,,,,,,,,,,8.53,4.64,1.53,,,,,,,,,,,,,,,,,,,,,,,,,,,, +57,1AE3_,58,PRO,,,,,,,,,,,,,,,,,,,,,,,,3.95,,,3.73,,,,,,,,,,,,,,,,,,,,, +58,1AE3_,59,GLY,,,,,,,,,,,,,,,,,,9.07,4.165,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +59,1AE3_,60,LEU,,,,,,,,,,,,,,,,,,8.04,5.23,,1.67,1.67,0.95,0.92,,,,,,,,,,1.57,,,,,,,,,,,,,, +60,1AE3_,61,TYR,,,,,,,,,,,,,,,,,,9.59,5.2,,2.4,2.98,6.6,6.6,,,,,6.76,6.76,,,,,,,,,,,,,,,,,, +61,1AE3_,62,THR,,,,,,,,,,,,,,,,,,9.46,5.31,4.24,,,,,,,,,,,,,,,,,,1.19,,,,,,,,,, +62,1AE3_,63,VAL,,,,,,,,,,,,,,,,,,7.91,4.11,2.03,,,,,,,,,,,,,,,0.91,,,0.71,,,,,,,,,, +63,1AE3_,64,HIS,,,,,,,,,,,,,,,,,,9.35,4.51,,2.86,2.92,,7.2,,,,,8.0,,,,,,,,,,,,,,,,,,, +64,1AE3_,65,LEU,,,,,,,,,,,,,,,,,,8.49,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +65,1AE3_,66,SER,,,,,,,,,,,,,,,,,,9.83,4.7,,4.28,4.28,,,,,,,,,,,,,,,,,,,,,,,,,, +66,1AE3_,67,SER,,,,,,,,,,,,,,,,,,8.49,4.88,,3.03,3.6,,,,,,,,,,,,,,,,,,,,,,,,,, +67,1AE3_,68,PHE,,,,,,,,,,,,,,,,,,7.68,5.31,,3.02,3.19,7.39,7.39,,,,,7.2,7.2,,,,,,,,,,,6.97,,,,,,, +68,1AE3_,69,LYS,,,,,,,,,,,,,,,,,,9.02,4.73,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +69,1AE3_,70,VAL,,,,,,,,,,,,,,,,,,8.66,4.4,2.0,,,,,,,,,,,,,,,1.08,,,0.92,,,,,,,,,, +70,1AE3_,71,GLY,,,,,,,,,,,,,,,,,,9.06,4.09,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +71,1AE3_,72,GLN,,,,,,,,,,,,,,,,,,8.67,3.94,,1.57,1.82,,,,,,,,,,,,,,,,1.72,1.72,,,,,,,,, +72,1AE3_,73,PHE,,,,,,,,,,,,,,,,,,8.49,4.84,,3.55,3.03,7.31,7.31,,,,,7.39,7.39,,,,,,,,,,,7.31,,,,,,, +73,1AE3_,74,GLY,,,,,,,,,,,,,,,,,,8.0,3.955,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +74,1AE3_,75,SER,,,,,,,,,,,,,,,,,,7.62,5.0,,4.03,4.07,,,,,,,,,,,,,,,,,,,,,,,,,, +75,1AE3_,76,LEU,,,,,,,,,,,,,,,,,,9.27,4.63,,1.79,1.79,,,,,,,,,,,,,,,,,,,,,,,,,, +76,1AE3_,77,MET,,,,,,,,,,,,,,,,,,9.31,5.01,,2.12,2.12,,,,,,,,,,,,,,,,2.34,2.6,,,,,,,,, +77,1AE3_,78,ILE,,,,,,,,,,,,,,,,,,8.56,4.26,1.87,,,,,,,,,,,,,,,,0.83,0.69,0.61,,,,,,,,,, +78,1AE3_,79,ASP,,,,,,,,,,,,,,,,,,9.02,4.73,,2.43,2.7,,,,,,,,,,,,,,,,,,,,,,,,,, +79,1AE3_,80,ARG,,,,,,,,,,,,,,,,,,7.43,4.46,,1.7,1.84,,3.16,,,3.19,,,,,,,,,,,1.56,1.56,,,,,,,,, +80,1AE3_,81,LEU,,,,,,,,,,,,,,,,,,8.47,3.97,,1.49,1.67,0.77,0.69,,,,,,,,,,1.44,,,,,,,,,,,,,, +81,1AE3_,82,ARG,,,,,,,,,,,,,,,,,,8.87,4.45,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +82,1AE3_,83,LEU,,,,,,,,,,,,,,,,,,7.3,5.17,,0.76,0.76,0.34,0.53,,,,,,,,,,0.87,,,,,,,,,,,,,, +83,1AE3_,84,VAL,,,,,,,,,,,,,,,,,,8.89,5.08,2.3,,,,,,,,,,,,,,,1.08,,,1.08,,,,,,,,,, +84,1AE3_,85,PRO,,,,,,,,,,,,,,,,,,,4.1,,,,,4.18,,,3.86,,,,,,,,,,,,,,,,,,,,, +85,1AE3_,86,ALA,,,,,,,,,,,,,,,,,,8.32,4.39,1.2,,,,,,,,,,,,,,,,,,,,,,,,,,,, +86,1AE3_,87,LYS,,,,,,,,,,,,,,,,,,7.83,4.2,,1.71,1.84,,1.71,,,1.71,,,3.02,3.02,,,,,,,1.4,1.4,,,,,,,,, diff --git a/train_model/test_targets/1AG6_.csv b/train_model/test_targets/1AG6_.csv index 2ce6f61..e59e0ca 100644 --- a/train_model/test_targets/1AG6_.csv +++ b/train_model/test_targets/1AG6_.csv @@ -1,100 +1,100 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1AG6,VAL,1,,3.81,,,, -1AG6,GLU,2,8.35,5.09,,,, -1AG6,VAL,3,9.03,4.26,,,, -1AG6,LEU,4,8.97,4.92,,,, -1AG6,LEU,5,8.56,4.11,,,, -1AG6,GLY,6,8.15,,,,, -1AG6,GLY,7,,,,,, -1AG6,ASP,8,,,,,, -1AG6,ASP,9,,,,,, -1AG6,GLY,10,7.99,,,,, -1AG6,SER,11,7.64,4.05,,,, -1AG6,LEU,12,6.64,4.23,,,, -1AG6,ALA,13,6.67,4.7,,,, -1AG6,PHE,14,8.79,4.88,,,, -1AG6,LEU,15,8.94,5.0,,,, -1AG6,PRO,16,,4.98,,,, -1AG6,GLY,17,7.96,,,,, -1AG6,ASP,18,7.35,5.71,,,, -1AG6,PHE,19,8.02,5.21,,,, -1AG6,SER,20,8.66,5.76,,,, -1AG6,VAL,21,8.83,4.67,,,, -1AG6,ALA,22,8.32,4.77,,,, -1AG6,SER,23,8.48,3.88,,,, -1AG6,GLY,24,8.78,,,,, -1AG6,GLU,25,8.07,4.26,,,, -1AG6,GLU,26,8.25,4.28,,,, -1AG6,ILE,27,9.0,4.09,,,, -1AG6,VAL,28,8.36,4.18,,,, -1AG6,PHE,29,9.26,5.12,,,, -1AG6,LYS,30,9.33,4.77,,,, -1AG6,ASN,31,9.02,4.97,,,, -1AG6,ASN,32,8.98,5.23,,,, -1AG6,ALA,33,8.97,4.54,,,, -1AG6,GLY,34,,,,,, -1AG6,PHE,35,5.73,3.16,,,, -1AG6,PRO,36,,5.11,,,, -1AG6,HIS,37,7.55,5.98,,,, -1AG6,ASN,38,10.13,4.18,,,, -1AG6,VAL,39,6.28,4.06,,,, -1AG6,VAL,40,8.87,3.93,,,, -1AG6,PHE,41,8.69,4.67,,,, -1AG6,ASP,42,8.46,4.61,,,, -1AG6,GLU,43,8.52,4.0,,,, -1AG6,ASP,44,8.52,4.81,,,, -1AG6,GLU,45,8.35,4.58,,,, -1AG6,ILE,46,7.14,4.94,,,, -1AG6,PRO,47,,,,,, -1AG6,SER,48,8.23,4.21,,,, -1AG6,GLY,49,8.69,,,,, -1AG6,VAL,50,7.44,3.91,,,, -1AG6,ASP,51,,4.82,,,, -1AG6,ALA,52,9.29,3.75,,,, -1AG6,ALA,53,8.47,4.22,,,, -1AG6,LYS,54,7.43,4.27,,,, -1AG6,ILE,55,6.94,4.51,,,, -1AG6,SER,56,7.28,4.89,,,, -1AG6,MET,57,8.3,4.1,,,, -1AG6,SER,58,8.6,4.37,,,, -1AG6,GLU,59,8.57,3.77,,,, -1AG6,GLU,60,8.13,4.17,,,, -1AG6,ASP,61,8.27,4.7,,,, -1AG6,LEU,62,7.77,4.57,,,, -1AG6,LEU,63,9.16,4.45,,,, -1AG6,ASN,64,8.43,4.64,,,, -1AG6,ALA,65,8.15,4.53,,,, -1AG6,PRO,66,,3.68,,,, -1AG6,GLY,67,8.34,,,,, -1AG6,GLU,68,7.3,4.25,,,, -1AG6,THR,69,8.2,5.83,,,, -1AG6,TYR,70,9.02,4.92,,,, -1AG6,LYS,71,7.68,5.47,,,, -1AG6,VAL,72,8.71,4.39,,,, -1AG6,THR,73,8.12,4.49,,,, -1AG6,LEU,74,8.85,4.51,,,, -1AG6,THR,75,8.67,4.39,,,, -1AG6,GLU,76,,4.26,,,, -1AG6,LYS,77,8.6,4.0,,,, -1AG6,GLY,78,8.56,,,,, -1AG6,THR,79,8.31,5.12,,,, -1AG6,TYR,80,9.58,5.49,,,, -1AG6,LYS,81,8.25,5.07,,,, -1AG6,PHE,82,7.96,5.31,,,, -1AG6,TYR,83,9.39,5.29,,,, -1AG6,CYS,84,7.74,5.36,,,, -1AG6,SER,85,9.58,4.63,,,, -1AG6,PRO,86,,,,,, -1AG6,HIS,87,8.49,5.16,,,, -1AG6,GLN,88,8.48,3.96,,,, -1AG6,GLY,89,,,,,, -1AG6,ALA,90,7.58,4.6,,,, -1AG6,GLY,91,7.96,,,,, -1AG6,MET,92,7.64,4.59,,,, -1AG6,VAL,93,7.89,5.08,,,, -1AG6,GLY,94,8.65,,,,, -1AG6,LYS,95,8.16,5.06,,,, -1AG6,VAL,96,8.84,4.86,,,, -1AG6,THR,97,8.26,4.93,,,, -1AG6,VAL,98,9.31,4.62,,,, -1AG6,ASN,99,8.91,4.65,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1AG6_,1,VAL,,,,,,,,,,,,,,,,,,,3.81,2.16,,,,,,,,,,,,,,,0.71,,,0.85,,,,,,,,,, +1,1AG6_,2,GLU,,,,,,,,,,,,,,,,,,8.35,5.09,,1.91,2.43,,,,,,,,,,,,,,,,,,,,,,,,,, +2,1AG6_,3,VAL,,,,,,,,,,,,,,,,,,9.03,4.26,1.48,,,,,,,,,,,,,,,0.06,,,1.1,,,,,,,,,, +3,1AG6_,4,LEU,,,,,,,,,,,,,,,,,,8.97,4.92,,2.06,2.06,0.8,0.91,,,,,,,,,,1.84,,,,,,,,,,,,,, +4,1AG6_,5,LEU,,,,,,,,,,,,,,,,,,8.56,4.11,,2.09,2.09,0.88,0.72,,,,,,,,,,1.46,,,,,,,,,,,,,, +5,1AG6_,6,GLY,,,,,,,,,,,,,,,,,,8.15,4.58,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +6,1AG6_,7,GLY,,,,,,,,,,,,,,,,,,8.71,4.02,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +7,1AG6_,8,GLY,,,,,,,,,,,,,,,,,,,3.82,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +8,1AG6_,9,ASP,,,,,,,,,,,,,,,,,,8.2,4.49,,2.61,2.97,,,,,,,,,,,,,,,,,,,,,,,,,, +9,1AG6_,10,GLY,,,,,,,,,,,,,,,,,,7.99,3.835,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +10,1AG6_,11,SER,,,,,,,,,,,,,,,,,,7.64,4.05,,3.71,3.84,,,,,,,,,,,,,,,,,,,,,,,,,, +11,1AG6_,12,LEU,,,,,,,,,,,,,,,,,,6.64,4.23,,1.71,1.71,0.6,0.3,,,,,,,,,,1.56,,,,,,,,,,,,,, +12,1AG6_,13,ALA,,,,,,,,,,,,,,,,,,6.67,4.7,1.19,,,,,,,,,,,,,,,,,,,,,,,,,,,, +13,1AG6_,14,PHE,,,,,,,,,,,,,,,,,,8.79,4.88,,2.83,3.13,7.11,7.11,,,,,7.06,7.06,,,,,,,,,,,7.18,,,,,,, +14,1AG6_,15,LEU,,,,,,,,,,,,,,,,,,8.94,5.0,,1.79,1.79,0.78,0.86,,,,,,,,,,1.43,,,,,,,,,,,,,, +15,1AG6_,16,PRO,,,,,,,,,,,,,,,,,,,4.98,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +16,1AG6_,17,GLY,,,,,,,,,,,,,,,,,,7.96,4.21,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +17,1AG6_,18,ASP,,,,,,,,,,,,,,,,,,7.35,5.71,,2.61,2.81,,,,,,,,,,,,,,,,,,,,,,,,,, +18,1AG6_,19,PHE,,,,,,,,,,,,,,,,,,8.02,5.21,,3.14,3.26,6.88,6.88,,,,,7.01,7.01,,,,,,,,,,,6.68,,,,,,, +19,1AG6_,20,SER,,,,,,,,,,,,,,,,,,8.66,5.76,,3.77,3.77,,,,,,,,,,,,,,,,,,,,,,,,,, +20,1AG6_,21,VAL,,,,,,,,,,,,,,,,,,8.83,4.67,2.23,,,,,,,,,,,,,,,0.75,,,0.91,,,,,,,,,, +21,1AG6_,22,ALA,,,,,,,,,,,,,,,,,,8.32,4.77,1.39,,,,,,,,,,,,,,,,,,,,,,,,,,,, +22,1AG6_,23,SER,,,,,,,,,,,,,,,,,,8.48,3.88,,3.73,3.78,,,,,,,,,,,,,,,,,,,,,,,,,, +23,1AG6_,24,GLY,,,,,,,,,,,,,,,,,,8.78,3.75,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +24,1AG6_,25,GLU,,,,,,,,,,,,,,,,,,8.07,4.26,,2.23,2.23,,,,,,,,,,,,,,,,,,,,,,,,,, +25,1AG6_,26,GLU,,,,,,,,,,,,,,,,,,8.25,4.28,,2.15,2.15,,,,,,,,,,,,,,,,,,,,,,,,,, +26,1AG6_,27,ILE,,,,,,,,,,,,,,,,,,9.0,4.09,1.64,,,0.75,,,,,,,,,,,,,1.84,1.84,-0.07,,,,,,,,,, +27,1AG6_,28,VAL,,,,,,,,,,,,,,,,,,8.36,4.18,1.98,,,,,,,,,,,,,,,0.78,,,0.83,,,,,,,,,, +28,1AG6_,29,PHE,,,,,,,,,,,,,,,,,,9.26,5.12,,2.82,3.44,7.18,7.18,,,,,6.68,6.68,,,,,,,,,,,5.85,,,,,,, +29,1AG6_,30,LYS,,,,,,,,,,,,,,,,,,9.33,4.77,,1.75,1.75,,,,,,,,,,,,,,,,,,,,,,,,,, +30,1AG6_,31,ASN,,,,,,,,,,,,,,,,,,9.02,4.97,,2.73,2.8,,,,,,,,,,,,,,,,,,,,,,,,,, +31,1AG6_,32,ASN,,,,,,,,,,,,,,,,,,8.98,5.23,,2.38,3.52,,,,,,,,,,,,,,,,,,,,,,,,,, +32,1AG6_,33,ALA,,,,,,,,,,,,,,,,,,8.97,4.54,1.36,,,,,,,,,,,,,,,,,,,,,,,,,,,, +33,1AG6_,34,GLY,,,,,,,,,,,,,,,,,,,3.5300000000000002,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +34,1AG6_,35,PHE,,,,,,,,,,,,,,,,,,5.73,3.16,,,,6.73,6.73,,,,,7.26,7.26,,,,,,,,,,,7.49,,,,,,, +35,1AG6_,36,PRO,,,,,,,,,,,,,,,,,,,5.11,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +36,1AG6_,37,HIS,,,,,,,,,,,,,,,,,,7.55,5.98,,2.7,3.48,,7.59,,,,,7.13,11.58,,,,,,,,,,,,,,,,,, +37,1AG6_,38,ASN,,,,,,,,,,,,,,,,,,10.13,4.18,,3.15,3.33,,,,,,,,,,,,,,,,,,,,,,,,,, +38,1AG6_,39,VAL,,,,,,,,,,,,,,,,,,6.28,4.06,1.22,,,,,,,,,,,,,,,0.38,,,0.17,,,,,,,,,, +39,1AG6_,40,VAL,,,,,,,,,,,,,,,,,,8.87,3.93,0.94,,,,,,,,,,,,,,,0.61,,,0.78,,,,,,,,,, +40,1AG6_,41,PHE,,,,,,,,,,,,,,,,,,8.69,4.67,,2.71,2.91,7.27,7.27,,,,,7.04,7.04,,,,,,,,,,,6.67,,,,,,, +41,1AG6_,42,ASP,,,,,,,,,,,,,,,,,,8.46,4.61,,2.39,2.94,,,,,,,,,,,,,,,,,,,,,,,,,, +42,1AG6_,43,GLU,,,,,,,,,,,,,,,,,,8.52,4.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +43,1AG6_,44,ASP,,,,,,,,,,,,,,,,,,8.52,4.81,,2.68,2.77,,,,,,,,,,,,,,,,,,,,,,,,,, +44,1AG6_,45,GLU,,,,,,,,,,,,,,,,,,8.35,4.58,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +45,1AG6_,46,ILE,,,,,,,,,,,,,,,,,,7.14,4.94,1.66,,,0.78,,,,,,,,,,,,,1.28,1.28,1.31,,,,,,,,,, +46,1AG6_,47,PRO,,,,,,,,,,,,,,,,,,,,,,,,2.09,,,2.56,,,,,,,,,,,,,,,,,,,,, +47,1AG6_,48,SER,,,,,,,,,,,,,,,,,,8.23,4.21,,3.86,3.86,,,,,,,,,,,,,,,,,,,,,,,,,, +48,1AG6_,49,GLY,,,,,,,,,,,,,,,,,,8.69,3.9400000000000004,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +49,1AG6_,50,VAL,,,,,,,,,,,,,,,,,,7.44,3.91,1.99,,,,,,,,,,,,,,,0.83,,,0.88,,,,,,,,,, +50,1AG6_,51,ASP,,,,,,,,,,,,,,,,,,,4.82,,2.56,2.83,,,,,,,,,,,,,,,,,,,,,,,,,, +51,1AG6_,52,ALA,,,,,,,,,,,,,,,,,,9.29,3.75,1.49,,,,,,,,,,,,,,,,,,,,,,,,,,,, +52,1AG6_,53,ALA,,,,,,,,,,,,,,,,,,8.47,4.22,1.54,,,,,,,,,,,,,,,,,,,,,,,,,,,, +53,1AG6_,54,LYS,,,,,,,,,,,,,,,,,,7.43,4.27,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +54,1AG6_,55,ILE,,,,,,,,,,,,,,,,,,6.94,4.51,1.72,,,-0.07,,,,,,,,,,,,,1.23,1.23,0.66,,,,,,,,,, +55,1AG6_,56,SER,,,,,,,,,,,,,,,,,,7.28,4.89,,3.85,4.43,,,,,,,,,,,,5.92,,,,,,,,,,,,,, +56,1AG6_,57,MET,,,,,,,,,,,,,,,,,,8.3,4.1,,1.41,1.41,,,,,,1.87,,,,,,,,,,,,,,,,,,,, +57,1AG6_,58,SER,,,,,,,,,,,,,,,,,,8.6,4.37,,3.88,3.97,,,,,,,,,,,,,,,,,,,,,,,,,, +58,1AG6_,59,GLU,,,,,,,,,,,,,,,,,,8.57,3.77,,2.06,2.06,,,,,,,,,,,,,,,,,,,,,,,,,, +59,1AG6_,60,GLU,,,,,,,,,,,,,,,,,,8.13,4.17,,1.86,1.86,,,,,,,,,,,,,,,,,,,,,,,,,, +60,1AG6_,61,ASP,,,,,,,,,,,,,,,,,,8.27,4.7,,2.62,2.71,,,,,,,,,,,,,,,,,,,,,,,,,, +61,1AG6_,62,LEU,,,,,,,,,,,,,,,,,,7.77,4.57,,1.55,1.55,0.6,0.77,,,,,,,,,,1.44,,,,,,,,,,,,,, +62,1AG6_,63,LEU,,,,,,,,,,,,,,,,,,9.16,4.45,,1.92,1.92,0.66,0.75,,,,,,,,,,1.47,,,,,,,,,,,,,, +63,1AG6_,64,ASN,,,,,,,,,,,,,,,,,,8.43,4.64,,2.62,2.69,,,,,,,,,,,,,,,,,,,,,,,,,, +64,1AG6_,65,ALA,,,,,,,,,,,,,,,,,,8.15,4.53,1.36,,,,,,,,,,,,,,,,,,,,,,,,,,,, +65,1AG6_,66,PRO,,,,,,,,,,,,,,,,,,,3.68,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +66,1AG6_,67,GLY,,,,,,,,,,,,,,,,,,8.34,3.885,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +67,1AG6_,68,GLU,,,,,,,,,,,,,,,,,,7.3,4.25,,2.05,2.05,,,,,,,,,,,,,,,,,,,,,,,,,, +68,1AG6_,69,THR,,,,,,,,,,,,,,,,,,8.2,5.83,3.93,,,,,,,,,,,,,,,,,,1.1,,,,,,,,,, +69,1AG6_,70,TYR,,,,,,,,,,,,,,,,,,9.02,4.92,,2.61,3.36,6.99,6.99,,,,,6.64,6.64,,,,,,,,,,,,,,,,,, +70,1AG6_,71,LYS,,,,,,,,,,,,,,,,,,7.68,5.47,,1.51,1.51,,,,,,,,,,,,,,,,,,,,,,,,,, +71,1AG6_,72,VAL,,,,,,,,,,,,,,,,,,8.71,4.39,1.85,,,,,,,,,,,,,,,0.97,,,1.01,,,,,,,,,, +72,1AG6_,73,THR,,,,,,,,,,,,,,,,,,8.12,4.49,3.78,,,,,,,,,,,,,,,,,,0.82,,,,,,,,,, +73,1AG6_,74,LEU,,,,,,,,,,,,,,,,,,8.85,4.51,,1.54,1.54,0.28,0.21,,,,,,,,,,1.26,,,,,,,,,,,,,, +74,1AG6_,75,THR,,,,,,,,,,,,,,,,,,8.67,4.39,4.0,,,,,,,,,,,,,,,,,,1.0,,,,,,,,,, +75,1AG6_,76,GLU,,,,,,,,,,,,,,,,,,,4.26,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +76,1AG6_,77,LYS,,,,,,,,,,,,,,,,,,8.6,4.0,,1.76,1.76,,,,,,,,,,,,,,,,,,,,,,,,,, +77,1AG6_,78,GLY,,,,,,,,,,,,,,,,,,8.56,4.234999999999999,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +78,1AG6_,79,THR,,,,,,,,,,,,,,,,,,8.31,5.12,3.88,,,,,,,,,,,,,,,,,,1.2,,,,,,,,,, +79,1AG6_,80,TYR,,,,,,,,,,,,,,,,,,9.58,5.49,,3.0,3.59,7.1,7.1,,,,,6.52,6.52,,,,,,,,,,,,,,,,,, +80,1AG6_,81,LYS,,,,,,,,,,,,,,,,,,8.25,5.07,,1.84,2.01,,,,,,,,,,,,,,,,,,,,,,,,,, +81,1AG6_,82,PHE,,,,,,,,,,,,,,,,,,7.96,5.31,,1.54,1.83,6.18,6.18,,,,,5.91,5.91,,,,,,,,,,,6.93,,,,,,, +82,1AG6_,83,TYR,,,,,,,,,,,,,,,,,,9.39,5.29,,3.04,3.17,6.52,6.52,,,,,6.63,6.63,,,,,,,,,,,,,,,,,, +83,1AG6_,84,CYS,,,,,,,,,,,,,,,,,,7.74,5.36,,2.88,3.21,,,,,,,,,,,,,,,,,,,,,,,,,, +84,1AG6_,85,SER,,,,,,,,,,,,,,,,,,9.58,4.63,,4.1,4.23,,,,,,,,,,,,,,,,,,,,,,,,,, +85,1AG6_,86,PRO,,,,,,,,,,,,,,,,,,,,,,,,3.31,,,5.16,,,,,,,,,,,,,,,,,,,,, +86,1AG6_,87,HIS,,,,,,,,,,,,,,,,,,8.49,5.16,,3.44,3.86,,7.0,,,,,7.66,,,,,,,,,,,,,,,,,,, +87,1AG6_,88,GLN,,,,,,,,,,,,,,,,,,8.48,3.96,,2.19,2.44,,,,,,,,,,,,,,,,,,,,,,,,,, +88,1AG6_,89,GLY,,,,,,,,,,,,,,,,,,,3.87,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +89,1AG6_,90,ALA,,,,,,,,,,,,,,,,,,7.58,4.6,1.6,,,,,,,,,,,,,,,,,,,,,,,,,,,, +90,1AG6_,91,GLY,,,,,,,,,,,,,,,,,,7.96,4.155,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +91,1AG6_,92,MET,,,,,,,,,,,,,,,,,,7.64,4.59,,,,,,,,,0.57,,,,,,,,,,,,,,,,,,,, +92,1AG6_,93,VAL,,,,,,,,,,,,,,,,,,7.89,5.08,2.15,,,,,,,,,,,,,,,0.94,,,1.04,,,,,,,,,, +93,1AG6_,94,GLY,,,,,,,,,,,,,,,,,,8.65,3.6799999999999997,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +94,1AG6_,95,LYS,,,,,,,,,,,,,,,,,,8.16,5.06,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +95,1AG6_,96,VAL,,,,,,,,,,,,,,,,,,8.84,4.86,1.23,,,,,,,,,,,,,,,0.38,,,0.84,,,,,,,,,, +96,1AG6_,97,THR,,,,,,,,,,,,,,,,,,8.26,4.93,3.89,,,,,,,,,,,,,,,,,,1.07,,,,,,,,,, +97,1AG6_,98,VAL,,,,,,,,,,,,,,,,,,9.31,4.62,2.46,,,,,,,,,,,,,,,0.62,,,0.66,,,,,,,,,, +98,1AG6_,99,ASN,,,,,,,,,,,,,,,,,,8.91,4.65,,2.68,2.68,,,,,,,,,,,,,,,,,,,,,,,,,, diff --git a/train_model/test_targets/1AJ6_.csv b/train_model/test_targets/1AJ6_.csv index c04dbec..b3e46e5 100644 --- a/train_model/test_targets/1AJ6_.csv +++ b/train_model/test_targets/1AJ6_.csv @@ -1,195 +1,210 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1AJ6,VAL,12,8.02,4.06,176.13,62.67,,121.12 -1AJ6,LEU,13,8.28,4.39,177.23,55.27,41.77,125.42 -1AJ6,LYS,14,8.44,4.38,177.43,56.47,33.4,121.32 -1AJ6,GLY,15,8.34,,175.23,46.17,, -1AJ6,LEU,16,8.34,3.98,178.43,56.67,,120.32 -1AJ6,ASP,17,8.17,4.23,178.03,57.37,40.77,118.62 -1AJ6,ALA,18,7.68,3.95,179.83,54.97,,120.22 -1AJ6,VAL,19,6.95,3.3,176.63,63.97,,116.62 -1AJ6,ARG,20,7.22,,178.53,59.07,,113.52 -1AJ6,LYS,21,7.58,4.16,177.43,57.57,32.87,115.82 -1AJ6,ARG,22,7.2,4.81,172.63,53.57,30.87,117.12 -1AJ6,PRO,23,,,179.93,65.97,, -1AJ6,GLY,24,8.8,,176.63,46.17,,106.12 -1AJ6,MET,25,7.45,4.13,175.43,56.87,,117.72 -1AJ6,TYR,26,7.66,4.41,175.53,60.07,,115.12 -1AJ6,ILE,27,8.13,,174.43,57.07,,114.72 -1AJ6,GLY,28,7.24,,172.43,43.07,,109.62 -1AJ6,ASP,29,8.26,4.39,179.63,56.57,42.17,116.92 -1AJ6,THR,30,8.44,4.38,173.53,63.47,68.67,116.22 -1AJ6,ASP,31,9.2,5.78,176.43,53.97,44.97,122.42 -1AJ6,ASP,32,7.94,4.83,178.23,52.97,41.27,116.82 -1AJ6,GLY,33,8.24,,176.43,46.17,,109.42 -1AJ6,THR,34,9.21,4.07,177.23,67.07,,120.82 -1AJ6,GLY,35,8.62,,174.43,47.57,,112.32 -1AJ6,LEU,36,8.96,3.01,178.13,58.07,41.17,121.72 -1AJ6,HIS,37,7.45,4.01,177.23,63.17,27.8,111.82 -1AJ6,HIS,38,8.53,4.33,177.13,58.77,29.27,120.22 -1AJ6,MET,39,7.71,3.69,177.13,59.47,34.57,116.02 -1AJ6,VAL,40,6.83,3.41,178.33,65.97,31.07,112.92 -1AJ6,PHE,41,7.27,4.3,178.03,58.87,36.67,118.32 -1AJ6,GLU,42,8.36,4.08,178.83,59.17,29.37,119.02 -1AJ6,VAL,43,7.13,3.56,179.53,66.47,31.57,118.12 -1AJ6,VAL,44,8.68,3.52,177.33,67.07,31.38,121.32 -1AJ6,ASP,45,8.58,4.41,178.33,57.87,40.37,120.32 -1AJ6,ASN,46,7.2,4.51,176.93,56.87,,116.82 -1AJ6,ALA,47,7.34,4.31,179.83,55.07,18.47,123.22 -1AJ6,ILE,48,8.69,3.69,178.43,62.77,34.97,120.12 -1AJ6,ASP,49,7.97,4.48,179.43,58.27,,120.72 -1AJ6,GLU,50,7.31,3.97,179.03,58.17,29.67,119.72 -1AJ6,ALA,51,8.17,4.55,181.93,55.07,18.07,125.12 -1AJ6,LEU,52,9.12,4.11,179.13,57.57,41.07,123.12 -1AJ6,ALA,53,7.45,4.31,177.23,52.47,18.97,118.12 -1AJ6,GLY,54,7.73,,174.73,44.87,,104.12 -1AJ6,HIS,55,7.55,4.74,174.23,56.97,32.97,115.92 -1AJ6,CYS,56,7.11,4.61,172.63,56.17,28.87,118.02 -1AJ6,LYS,57,10.31,,176.13,56.57,,128.62 -1AJ6,GLU,58,9.19,5.46,174.03,55.77,32.97,125.12 -1AJ6,ILE,59,8.85,4.9,174.73,59.67,41.57,126.92 -1AJ6,ILE,60,9.37,4.77,176.13,60.27,40.27,125.22 -1AJ6,VAL,61,9.7,5.01,173.73,61.07,32.07,134.02 -1AJ6,THR,62,9.24,5.17,172.83,60.87,70.27,122.92 -1AJ6,ILE,63,9.09,4.16,174.93,61.17,38.67,125.82 -1AJ6,HIS,64,8.66,4.21,175.63,56.97,31.17,125.92 -1AJ6,ALA,65,9.24,4.17,176.43,53.77,17.87,120.92 -1AJ6,ASP,66,7.98,4.68,176.03,52.67,39.77,117.52 -1AJ6,ASN,67,8.23,4.36,172.93,55.87,,113.42 -1AJ6,SER,68,7.04,4.6,173.23,56.27,65.07,107.42 -1AJ6,VAL,69,7.01,4.97,174.33,59.07,,117.22 -1AJ6,SER,70,9.29,6.0,173.63,55.57,,117.52 -1AJ6,VAL,71,9.21,4.82,174.43,,, -1AJ6,GLN,72,9.24,5.55,173.43,53.47,,128.02 -1AJ6,ASP,73,9.21,5.74,174.83,52.77,,124.62 -1AJ6,ASP,74,8.15,5.48,177.43,52.57,,120.72 -1AJ6,GLY,75,9.48,,,44.37,,106.12 -1AJ6,ARG,76,8.74,3.87,178.23,,, -1AJ6,GLY,77,8.39,,174.13,43.37,,105.12 -1AJ6,ILE,78,6.69,,176.33,61.07,,128.02 -1AJ6,PRO,79,,3.77,175.43,,, -1AJ6,THR,80,7.17,3.98,,63.87,,105.52 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+81,1AJ6_,90,ALA,179.3,54.9,,,,,,,,,,,,,,,,8.85,4.01,,,,,,,,,,,,,,,,,,,,,,,,,124.7,,,, +82,1AJ6_,91,ALA,177.1,54.7,,,,,,,,,,,,,,,,6.95,3.96,,,,,,,,,,,,,,,,,,,,,,,,,118.0,,,, +83,1AJ6_,92,GLU,180.4,58.3,28.5,,,,,,,,,,,,,,,7.57,4.25,,,,,,,,,,,,,,,,,,,,,,,,,118.0,,,, +84,1AJ6_,93,VAL,,66.9,30.7,,,,,,,,,,,,,,,7.88,3.34,,,,,,,,,,,,,,,,,,,,,,,,,121.9,,,, +85,1AJ6_,95,MET,178.4,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +86,1AJ6_,96,THR,173.4,,,,,,,,,,,,,,,,,7.68,,,,,,,,,,,,,,,,,,,,,,,,,,105.8,,,, +87,1AJ6_,97,VAL,,61.7,,,,,,,,,,,,,,,,7.7,,,,,,,,,,,,,,,,,,,,,,,,,,121.9,,,, +88,1AJ6_,99,HIS,175.2,,,,,,,,,,,,,,,,,,4.13,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +89,1AJ6_,100,ALA,178.0,52.5,,,,,,,,,,,,,,,,8.22,4.3,,,,,,,,,,,,,,,,,,,,,,,,,124.3,,,, +90,1AJ6_,101,GLY,,,,,,,,,,,,,,,,,,8.45,3.95,,,,,,,,,,,,,,,,,,,,,,,,,107.6,,,, +91,1AJ6_,102,GLY,173.8,44.9,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +92,1AJ6_,103,LYS,175.9,55.8,32.3,,,,,,,,,,,,,,,8.05,,,,,,,,,,,,,,,,,,,,,,,,,,120.1,,,, +93,1AJ6_,104,PHE,175.2,57.2,39.3,,,,,,,,,,,,,,,8.15,,,,,,,,,,,,,,,,,,,,,,,,,,120.0,,,, +94,1AJ6_,105,ASP,175.7,53.7,41.0,,,,,,,,,,,,,,,8.18,4.56,,,,,,,,,,,,,,,,,,,,,,,,,121.2,,,, +95,1AJ6_,106,ASP,176.4,54.5,40.6,,,,,,,,,,,,,,,8.19,4.48,,,,,,,,,,,,,,,,,,,,,,,,,120.2,,,, +96,1AJ6_,107,ASN,175.5,53.6,38.5,,,,,,,,,,,,,,,8.42,4.62,,,,,,,,,,,,,,,,,,,,,,,,,117.8,,,, +97,1AJ6_,108,SER,174.3,59.2,63.5,,,,,,,,,,,,,,,8.18,4.3,,,,,,,,,,,,,,,,,,,,,,,,,115.3,,,, +98,1AJ6_,109,TYR,175.5,58.1,38.16,,,,,,,,,,,,,,,8.03,4.44,,,,,,,,,,,,,,,,,,,,,,,,,121.2,,,, +99,1AJ6_,110,LYS,176.5,55.9,32.6,,,,,,,,,,,,,,,7.9,4.22,,,,,,,,,,,,,,,,,,,,,,,,,121.9,,,, +100,1AJ6_,111,VAL,176.3,62.3,,,,,,,,,,,,,,,,8.05,,,,,,,,,,,,,,,,,,,,,,,,,,120.1,,,, +101,1AJ6_,112,SER,175.0,58.3,,,,,,,,,,,,,,,,8.23,,,,,,,,,,,,,,,,,,,,,,,,,,117.6,,,, +102,1AJ6_,113,GLY,174.4,45.0,,,,,,,,,,,,,,,,8.3,,,,,,,,,,,,,,,,,,,,,,,,,,110.4,,,, +103,1AJ6_,114,GLY,173.5,44.5,,,,,,,,,,,,,,,,8.19,,,,,,,,,,,,,,,,,,,,,,,,,,108.1,,,, +104,1AJ6_,115,LEU,176.9,54.6,,,,,,,,,,,,,,,,8.16,,,,,,,,,,,,,,,,,,,,,,,,,,120.8,,,, +105,1AJ6_,116,HIS,175.5,55.8,29.7,,,,,,,,,,,,,,,8.33,4.64,,,,,,,,,,,,,,,,,,,,,,,,,119.0,,,, +106,1AJ6_,117,GLY,174.7,45.4,,,,,,,,,,,,,,,,8.79,,,,,,,,,,,,,,,,,,,,,,,,,,111.1,,,, +107,1AJ6_,118,VAL,176.4,62.5,,,,,,,,,,,,,,,,8.29,,,,,,,,,,,,,,,,,,,,,,,,,,117.0,,,, +108,1AJ6_,119,GLY,175.0,44.7,,,,,,,,,,,,,,,,8.48,,,,,,,,,,,,,,,,,,,,,,,,,,109.6,,,, +109,1AJ6_,120,VAL,176.5,64.6,,,,,,,,,,,,,,,,8.19,,,,,,,,,,,,,,,,,,,,,,,,,,115.9,,,, +110,1AJ6_,121,SER,176.9,60.3,61.8,,,,,,,,,,,,,,,8.44,,,,,,,,,,,,,,,,,,,,,,,,,,117.5,,,, +111,1AJ6_,122,VAL,176.2,,,,,,,,,,,,,,,,,6.95,,,,,,,,,,,,,,,,,,,,,,,,,,122.7,,,, +112,1AJ6_,123,VAL,179.0,,,,,,,,,,,,,,,,,6.62,,,,,,,,,,,,,,,,,,,,,,,,,,117.8,,,, +113,1AJ6_,124,ASN,176.5,55.2,37.8,,,,,,,,,,,,,,,7.99,,,,,,,,,,,,,,,,,,,,,,,,,,117.3,,,, +114,1AJ6_,125,ALA,177.7,54.6,18.2,,,,,,,,,,,,,,,7.88,3.55,,,,,,,,,,,,,,,,,,,,,,,,,117.0,,,, +115,1AJ6_,126,LEU,174.8,53.4,40.4,,,,,,,,,,,,,,,7.09,4.73,,,,,,,,,,,,,,,,,,,,,,,,,112.0,,,, +116,1AJ6_,127,SER,174.8,59.3,63.4,,,,,,,,,,,,,,,7.67,4.95,,,,,,,,,,,,,,,,,,,,,,,,,116.9,,,, +117,1AJ6_,128,GLN,175.1,56.9,27.9,,,,,,,,,,,,,,,8.54,,,,,,,,,,,,,,,,,,,,,,,,,,124.9,,,, +118,1AJ6_,129,LYS,173.3,55.2,34.8,,,,,,,,,,,,,,,7.65,5.22,,,,,,,,,,,,,,,,,,,,,,,,,117.2,,,, +119,1AJ6_,130,LEU,173.6,56.2,44.4,,,,,,,,,,,,,,,8.98,5.58,,,,,,,,,,,,,,,,,,,,,,,,,129.0,,,, +120,1AJ6_,131,GLU,172.2,54.9,33.2,,,,,,,,,,,,,,,10.37,5.45,,,,,,,,,,,,,,,,,,,,,,,,,128.8,,,, +121,1AJ6_,132,LEU,174.6,52.9,45.4,,,,,,,,,,,,,,,8.39,5.35,,,,,,,,,,,,,,,,,,,,,,,,,129.9,,,, +122,1AJ6_,133,VAL,,60.9,34.3,,,,,,,,,,,,,,,9.35,5.31,,,,,,,,,,,,,,,,,,,,,,,,,125.2,,,, +123,1AJ6_,135,GLN,173.9,,29.8,,,,,,,,,,,,,,,,5.33,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +124,1AJ6_,136,ARG,175.6,57.0,31.9,,,,,,,,,,,,,,,8.92,4.5,,,,,,,,,,,,,,,,,,,,,,,,,119.6,,,, +125,1AJ6_,137,GLU,175.8,57.0,27.0,,,,,,,,,,,,,,,9.71,3.87,,,,,,,,,,,,,,,,,,,,,,,,,122.3,,,, +126,1AJ6_,138,GLY,175.8,45.0,,,,,,,,,,,,,,,,8.68,,,,,,,,,,,,,,,,,,,,,,,,,,104.3,,,, +127,1AJ6_,139,LYS,173.7,53.7,35.7,,,,,,,,,,,,,,,8.0,5.12,,,,,,,,,,,,,,,,,,,,,,,,,120.6,,,, +128,1AJ6_,140,ILE,,60.8,38.2,,,,,,,,,,,,,,,7.92,4.44,,,,,,,,,,,,,,,,,,,,,,,,,120.6,,,, +129,1AJ6_,141,HIS,174.8,,32.2,,,,,,,,,,,,,,,,5.66,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +130,1AJ6_,142,ARG,176.0,54.4,34.9,,,,,,,,,,,,,,,9.32,5.95,,,,,,,,,,,,,,,,,,,,,,,,,121.9,,,, +131,1AJ6_,143,GLN,171.7,55.8,33.1,,,,,,,,,,,,,,,9.38,4.42,,,,,,,,,,,,,,,,,,,,,,,,,128.1,,,, +132,1AJ6_,144,ILE,173.9,58.3,39.0,,,,,,,,,,,,,,,8.84,5.2,,,,,,,,,,,,,,,,,,,,,,,,,125.3,,,, +133,1AJ6_,145,TYR,175.1,55.3,42.6,,,,,,,,,,,,,,,9.55,5.07,,,,,,,,,,,,,,,,,,,,,,,,,124.7,,,, +134,1AJ6_,146,GLU,177.0,55.7,32.4,,,,,,,,,,,,,,,8.26,4.75,,,,,,,,,,,,,,,,,,,,,,,,,116.3,,,, +135,1AJ6_,147,HIS,175.5,57.7,28.0,,,,,,,,,,,,,,,7.83,4.3,,,,,,,,,,,,,,,,,,,,,,,,,125.5,,,, +136,1AJ6_,148,GLY,172.9,44.4,,,,,,,,,,,,,,,,9.31,3.87,,,,,,,,,,,,,,,,,,,,,,,,,105.3,,,, +137,1AJ6_,149,VAL,175.8,59.0,32.9,,,,,,,,,,,,,,,8.02,4.57,,,,,,,,,,,,,,,,,,,,,,,,,122.1,,,, +138,1AJ6_,150,PRO,177.4,62.1,30.8,,,,,,,,,,,,,,,,5.03,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +139,1AJ6_,151,GLN,175.3,56.5,28.8,,,,,,,,,,,,,,,9.24,4.04,,,,,,,,,,,,,,,,,,,,,,,,,122.2,,,, +140,1AJ6_,152,ALA,173.9,50.1,18.5,,,,,,,,,,,,,,,7.72,4.5,,,,,,,,,,,,,,,,,,,,,,,,,119.2,,,, +141,1AJ6_,153,PRO,176.4,62.4,,,,,,,,,,,,,,,,,4.52,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +142,1AJ6_,154,LEU,175.6,57.0,41.4,,,,,,,,,,,,,,,8.54,3.91,,,,,,,,,,,,,,,,,,,,,,,,,125.8,,,, +143,1AJ6_,155,ALA,176.2,50.5,22.1,,,,,,,,,,,,,,,8.1,4.98,,,,,,,,,,,,,,,,,,,,,,,,,129.8,,,, +144,1AJ6_,156,VAL,178.4,62.0,31.6,,,,,,,,,,,,,,,8.55,4.59,,,,,,,,,,,,,,,,,,,,,,,,,121.6,,,, +145,1AJ6_,157,THR,174.8,61.0,68.8,,,,,,,,,,,,,,,9.17,4.58,,,,,,,,,,,,,,,,,,,,,,,,,117.9,,,, +146,1AJ6_,158,GLY,171.2,44.9,,,,,,,,,,,,,,,,7.36,4.140000000000001,,,,,,,,,,,,,,,,,,,,,,,,,108.7,,,, +147,1AJ6_,159,GLU,174.7,54.9,32.2,,,,,,,,,,,,,,,8.49,5.12,,,,,,,,,,,,,,,,,,,,,,,,,119.2,,,, +148,1AJ6_,160,THR,171.2,59.4,68.5,,,,,,,,,,,,,,,7.71,4.62,,,,,,,,,,,,,,,,,,,,,,,,,113.6,,,, +149,1AJ6_,161,GLU,176.3,55.2,29.9,,,,,,,,,,,,,,,8.62,4.63,,,,,,,,,,,,,,,,,,,,,,,,,123.7,,,, +150,1AJ6_,162,LYS,174.7,54.4,33.3,,,,,,,,,,,,,,,8.38,4.54,,,,,,,,,,,,,,,,,,,,,,,,,122.5,,,, +151,1AJ6_,163,THR,174.0,59.4,71.6,,,,,,,,,,,,,,,7.71,4.87,,,,,,,,,,,,,,,,,,,,,,,,,106.9,,,, +152,1AJ6_,164,GLY,173.1,44.5,,,,,,,,,,,,,,,,8.58,4.3,,,,,,,,,,,,,,,,,,,,,,,,,108.8,,,, +153,1AJ6_,165,THR,172.2,62.9,70.3,,,,,,,,,,,,,,,7.69,4.95,,,,,,,,,,,,,,,,,,,,,,,,,116.5,,,, +154,1AJ6_,166,MET,173.9,54.7,33.8,,,,,,,,,,,,,,,9.36,5.45,,,,,,,,,,,,,,,,,,,,,,,,,128.9,,,, +155,1AJ6_,167,VAL,174.3,60.7,34.3,,,,,,,,,,,,,,,8.4,4.95,,,,,,,,,,,,,,,,,,,,,,,,,125.4,,,, +156,1AJ6_,168,ARG,173.4,53.4,32.1,,,,,,,,,,,,,,,9.39,5.47,,,,,,,,,,,,,,,,,,,,,,,,,129.6,,,, +157,1AJ6_,169,PHE,170.8,55.4,42.0,,,,,,,,,,,,,,,8.62,5.82,,,,,,,,,,,,,,,,,,,,,,,,,122.0,,,, +158,1AJ6_,170,TRP,174.3,55.0,31.4,,,,,,,,,,,,,,,9.05,,,3.36,,,,,,,,,,7.73,,,,,,,,,,,,,123.9,,,, +159,1AJ6_,171,PRO,175.6,62.8,32.5,,,,,,,,,,,,,,,,4.56,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +160,1AJ6_,172,SER,176.9,57.9,63.4,,,,,,,,,,,,,,,9.25,4.75,,,,,,,,,,,,,,,,,,,,,,,,,113.7,,,, +161,1AJ6_,173,LEU,177.4,55.5,39.0,,,,,,,,,,,,,,,9.25,4.84,,,,,,,,,,,,,,,,,,,,,,,,,132.0,,,, +162,1AJ6_,174,GLU,177.1,57.0,29.4,,,,,,,,,,,,,,,7.99,4.3,,,,,,,,,,,,,,,,,,,,,,,,,116.0,,,, +163,1AJ6_,175,THR,172.9,65.2,70.4,,,,,,,,,,,,,,,7.27,3.96,3.71,,,,,,,,,,,,,,,,,,,,,,,,115.4,,,, +164,1AJ6_,176,PHE,174.0,58.5,38.8,,,,,,,,,,,,,,,7.89,5.0,,,,,,,,,,,,,,,,,,,,,,,,,118.8,,,, +165,1AJ6_,177,THR,175.4,59.2,71.7,,,,,,,,,,,,,,,8.51,4.42,3.75,,,,,,,,,,,,,,,,,,,,,,,,110.7,,,, +166,1AJ6_,178,ASN,175.0,58.2,36.9,,,,,,,,,,,,,,,8.89,4.12,,,3.75,,,,,,,,,,,,,,,,,,,,,,111.7,,,, +167,1AJ6_,179,VAL,175.4,62.0,31.0,,,,,,,,,,,,,,,8.65,4.17,,,,,,,,,,,,,,,,,,,,,,,,,127.0,,,, +168,1AJ6_,180,THR,172.0,60.6,68.7,,,,,,,,,,,,,,,8.29,4.14,,,,,,,,,,,,,,,,,,,,,,,,,115.1,,,, +169,1AJ6_,181,GLU,175.4,53.4,31.9,,,,,,,,,,,,,,,7.03,4.38,,,,,,,,,,,,,,,,,,,,,,,,,118.4,,,, +170,1AJ6_,182,PHE,176.4,58.7,40.0,,,,,,,,,,,,,,,7.78,4.21,,,,,,,,,,,,,,,,,,,,,,,,,118.8,,,, +171,1AJ6_,183,GLU,176.4,,,,,,,,,,,,,,,,,,4.86,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +172,1AJ6_,184,TYR,177.3,63.1,39.0,,,,,,,,,,,,,,,9.35,3.66,,,,,,,,,,,,,,,,,,,,,,,,,129.0,,,, +173,1AJ6_,185,GLU,179.2,59.2,28.9,,,,,,,,,,,,,,,9.38,4.12,,,,,,,,,,,,,,,,,,,,,,,,,114.5,,,, +174,1AJ6_,186,ILE,179.2,64.4,36.8,,,,,,,,,,,,,,,6.9,3.69,,,,,,,,,,,,,,,,,,,,,,,,,117.8,,,, +175,1AJ6_,187,LEU,177.8,57.7,40.3,,,,,,,,,,,,,,,7.22,4.28,,,,,,,,,,,,,,,,,,,,,,,,,116.9,,,, +176,1AJ6_,188,ALA,178.7,55.3,17.8,,,,,,,,,,,,,,,9.11,3.63,,,,,,,,,,,,,,,,,,,,,,,,,120.9,,,, +177,1AJ6_,189,LYS,178.9,59.4,32.0,,,,,,,,,,,,,,,7.72,3.73,,,,,,,,,,,,,,,,,,,,,,,,,115.7,,,, +178,1AJ6_,190,ARG,177.9,56.5,29.6,,,,,,,,,,,,,,,6.85,4.06,,,,,,,,,,,,,,,,,,,,,,,,,116.7,,,, +179,1AJ6_,191,LEU,177.8,57.6,39.3,,,,,,,,,,,,,,,8.49,3.89,,,,,,,,,,,,,,,,,,,,,,,,,118.4,,,, +180,1AJ6_,192,ARG,179.3,59.5,28.7,,,,,,,,,,,,,,,7.8,3.11,,,,,,,,,,,,,,,,,,,,,,,,,119.4,,,, +181,1AJ6_,193,GLU,179.3,59.1,28.7,,,,,,,,,,,,,,,7.18,3.94,,,,,,,,,,,,,,,,,,,,,,,,,119.3,,,, +182,1AJ6_,194,LEU,179.9,57.2,41.7,,,,,,,,,,,,,,,8.36,3.91,,,,,,,,,,,,,,,,,,,,,,,,,118.0,,,, +183,1AJ6_,195,SER,175.4,61.13,62.5,,,,,,,,,,,,,,,8.05,4.09,,,3.91,,,,,,,,,,,,,,,,,,,,,,116.3,,,, +184,1AJ6_,196,PHE,177.2,59.6,38.5,,,,,,,,,,,,,,,7.3,,,,,,,,,,,,,,,,,,,,,,,,,,119.7,,,, +185,1AJ6_,197,LEU,176.8,55.5,42.5,,,,,,,,,,,,,,,7.63,4.1,,,,,,,,,,,,,,,,,,,,,,,,,117.0,,,, +186,1AJ6_,198,ASN,172.9,51.5,39.0,,,,,,,,,,,,,,,7.51,4.98,,,,,,,,,,,,,,,,,,,,,,,,,119.3,,,, +187,1AJ6_,199,SER,175.8,59.6,63.1,,,,,,,,,,,,,,,7.91,4.33,,,3.77,,,,,,,,,,,,,,,,,,,,,,114.5,,,, +188,1AJ6_,200,GLY,173.9,45.0,,,,,,,,,,,,,,,,8.85,3.77,,,,,,,,,,,,,,,,,,,,,,,,,112.4,,,, +189,1AJ6_,201,VAL,174.9,61.6,32.3,,,,,,,,,,,,,,,7.7,4.28,,,,,,,,,,,,,,,,,,,,,,,,,120.7,,,, +190,1AJ6_,202,SER,173.5,57.4,63.1,,,,,,,,,,,,,,,8.4,4.97,,3.71,3.97,,,,,,,,,,,,,,,,,,,,,,123.2,,,, +191,1AJ6_,203,ILE,174.7,59.9,39.8,,,,,,,,,,,,,,,9.15,5.31,,,,,,,,,,,,,,,,,,,,,,,,,126.2,,,, +192,1AJ6_,204,ARG,173.2,54.0,32.5,,,,,,,,,,,,,,,9.26,5.1,,,,,,,,,,,,,,,,,,,,,,,,,126.4,,,, +193,1AJ6_,205,LEU,174.0,52.5,45.3,,,,,,,,,,,,,,,8.37,5.58,,,,,,,,,,,,,,,,,,,,,,,,,125.3,,,, +194,1AJ6_,206,ARG,173.6,54.3,33.0,,,,,,,,,,,,,,,9.07,5.16,,,,,,,,,,,,,,,,,,,,,,,,,123.2,,,, +195,1AJ6_,207,ASP,177.5,52.1,42.6,,,,,,,,,,,,,,,9.31,5.17,,,3.63,,,,,,,,,,,,,,,,,,,,,,123.7,,,, +196,1AJ6_,208,LYS,178.4,56.2,30.7,,,,,,,,,,,,,,,9.31,4.2,,,,,,,,,,,,,,,,,,,,,,,,,122.8,,,, +197,1AJ6_,209,ARG,177.9,58.4,28.3,,,,,,,,,,,,,,,9.18,4.06,,,,,,,,,,,,,,,,,,,,,,,,,119.3,,,, +198,1AJ6_,210,ASP,177.3,52.5,41.5,,,,,,,,,,,,,,,7.03,4.64,,,,,,,,,,,,,,,,,,,,,,,,,112.7,,,, +199,1AJ6_,211,GLY,174.5,45.53,,,,,,,,,,,,,,,,8.25,3.92,,,,,,,,,,,,,,,,,,,,,,,,,110.0,,,, +200,1AJ6_,212,LYS,175.4,57.6,32.9,,,,,,,,,,,,,,,7.83,4.06,,,,,,,,,,,,,,,,,,,,,,,,,123.3,,,, +201,1AJ6_,213,GLU,174.8,55.1,33.1,,,,,,,,,,,,,,,7.96,5.58,,,,,,,,,,,,,,,,,,,,,,,,,119.4,,,, +202,1AJ6_,214,ASP,174.5,53.3,47.4,,,,,,,,,,,,,,,9.15,4.85,,,,,,,,,,,,,,,,,,,,,,,,,121.4,,,, +203,1AJ6_,215,HIS,172.7,53.2,32.7,,,,,,,,,,,,,,,8.85,4.93,,,,,,,,,,,,,,,,,,,,,,,,,121.5,,,, +204,1AJ6_,216,PHE,173.2,55.0,39.0,,,,,,,,,,,,,,,9.52,4.94,,,,,,,,,,,,,,,,,,,,,,,,,128.8,,,, +205,1AJ6_,217,HIS,172.3,55.4,31.1,,,,,,,,,,,,,,,8.15,,,,,,,,,,,,,,,,,,,,,,,,,,122.0,,,, +206,1AJ6_,218,TYR,174.2,56.8,39.7,,,,,,,,,,,,,,,9.3,4.59,,,,,,,,,,,,,,,,,,,,,,,,,129.1,,,, +207,1AJ6_,219,GLU,175.2,55.8,30.1,,,,,,,,,,,,,,,8.22,4.14,,,,,,,,,,,,,,,,,,,,,,,,,124.8,,,, +208,1AJ6_,220,GLY,178.5,45.6,,,,,,,,,,,,,,,,6.7,3.535,,,,,,,,,,,,,,,,,,,,,,,,,114.0,,,, diff --git a/train_model/test_targets/1AM7A.csv b/train_model/test_targets/1AM7A.csv index f8ddb58..3248fdc 100644 --- a/train_model/test_targets/1AM7A.csv +++ b/train_model/test_targets/1AM7A.csv @@ -1,151 +1,158 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1AM7A,MET,1,,4.16,172.39,54.8,, -1AM7A,VAL,2,8.74,3.89,174.93,62.92,,124.8 -1AM7A,GLU,3,8.59,4.23,175.79,56.0,,125.96 -1AM7A,ILE,4,8.54,3.95,175.39,60.69,,122.12 -1AM7A,ASN,5,6.96,4.65,175.39,51.72,,119.6 -1AM7A,ASN,6,8.78,4.8,177.96,57.07,,116.61 -1AM7A,GLN,7,8.02,4.17,177.81,58.27,,119.32 -1AM7A,ARG,8,8.64,3.86,177.75,59.6,,117.65 -1AM7A,LYS,9,8.71,3.86,177.91,59.54,,118.95 -1AM7A,ALA,10,7.63,3.92,179.26,54.82,,119.67 -1AM7A,PHE,11,8.15,4.18,177.09,62.69,,118.91 -1AM7A,LEU,12,8.18,3.85,179.15,58.13,,118.34 -1AM7A,ASP,13,8.56,4.3,179.69,57.55,,120.17 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-1AM7A,SER,61,8.93,4.87,173.2,56.33,,113.27 -1AM7A,THR,62,7.0,5.24,175.34,59.98,,112.25 -1AM7A,GLY,63,8.61,,172.73,46.67,,109.9 -1AM7A,ALA,64,8.0,5.13,178.75,51.65,,119.05 -1AM7A,GLY,65,9.42,,175.55,43.87,,107.23 -1AM7A,ARG,66,8.32,,175.99,58.65,,121.69 -1AM7A,TYR,67,8.41,4.64,175.31,53.2,,112.07 -1AM7A,GLN,68,7.85,3.44,174.21,55.6,,114.28 -1AM7A,LEU,69,7.86,4.8,178.64,54.57,,119.85 -1AM7A,LEU,70,8.45,4.3,178.92,54.62,,127.07 -1AM7A,SER,71,8.96,,176.31,62.2,,120.09 -1AM7A,ARG,72,8.04,4.15,178.91,58.72,,117.86 -1AM7A,ASP,75,8.26,3.99,178.25,57.66,,115.35 -1AM7A,ALA,76,7.17,4.14,180.56,54.6,,119.99 -1AM7A,TYR,77,8.65,4.81,178.41,63.08,,115.84 -1AM7A,ARG,78,9.29,3.62,178.24,59.55,,119.6 -1AM7A,LYS,79,6.75,4.15,178.82,58.2,,118.25 -1AM7A,GLN,80,7.66,4.01,178.03,58.9,,119.18 -1AM7A,LEU,81,8.31,4.44,177.01,54.36,,113.15 -1AM7A,GLY,82,7.51,,175.17,46.85,,109.49 -1AM7A,LEU,83,7.94,4.56,178.36,54.16,,117.42 -1AM7A,LYS,84,9.22,4.44,175.4,56.42,,120.62 -1AM7A,ASP,85,7.89,5.05,173.5,52.45,,114.7 -1AM7A,PHE,86,8.79,4.89,175.54,55.6,,121.23 -1AM7A,SER,87,8.09,4.04,,58.07,,113.47 -1AM7A,PRO,88,,,176.86,67.41,, -1AM7A,LYS,89,7.87,3.98,180.23,59.47,,113.98 -1AM7A,SER,90,7.68,4.43,175.29,61.35,,117.72 -1AM7A,GLN,91,8.46,3.96,180.03,60.59,,120.9 -1AM7A,ASP,92,9.04,4.39,177.21,57.62,,119.39 -1AM7A,ALA,93,7.97,4.15,181.27,55.32,,119.27 -1AM7A,VAL,94,8.14,3.31,176.95,67.44,,117.47 -1AM7A,ALA,95,7.69,4.62,180.6,55.45,,120.96 -1AM7A,LEU,96,8.54,3.94,178.61,57.73,,113.48 -1AM7A,GLN,97,8.0,3.88,178.5,58.11,,120.85 -1AM7A,GLN,98,8.45,3.76,179.46,60.11,,118.82 -1AM7A,ILE,99,8.26,3.46,178.59,65.92,,119.59 -1AM7A,LYS,100,8.79,,182.34,58.94,,121.23 -1AM7A,GLU,101,8.66,4.06,178.01,58.63,,120.26 -1AM7A,ARG,102,7.5,4.44,176.56,53.73,,115.92 -1AM7A,GLY,103,8.12,,174.89,45.68,,106.45 -1AM7A,ALA,104,7.16,4.74,178.17,51.3,,115.28 -1AM7A,LEU,105,8.4,3.84,,59.71,,120.56 -1AM7A,PRO,106,,,179.79,65.61,, -1AM7A,MET,107,6.43,3.95,177.66,58.9,,112.5 -1AM7A,ILE,108,7.58,3.1,178.5,64.91,,119.99 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-1AM7A,ARG,154,8.9,4.4,175.81,56.09,,127.45 +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1AM7A,1,MET,172.37,55.06,,,,,,,,,,,,,,,,,4.16,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +1,1AM7A,2,VAL,174.91,63.18,,,,,,,,,,,,,,,,8.745,3.89,,,,,,,,,,,,,,,,,,,,,,,,,125.392,,,, +2,1AM7A,3,GLU,175.77,56.26,,,,,,,,,,,,,,,,8.585,4.23,,,,,,,,,,,,,,,,,,,,,,,,,126.548,,,, +3,1AM7A,4,ILE,175.37,60.95,,,,,,,,,,,,,,,,8.545,3.95,,,,,,,,,,,,,,,,,,,,,,,,,122.704,,,, +4,1AM7A,5,ASN,175.37,51.98,,,,,,,,,,,,,,,,6.963,4.65,,,,,,,,,,,,,,,,,,,,,,,,,120.191,,,, +5,1AM7A,6,ASN,177.94,57.33,,,,,,,,,,,,,,,,8.78,4.8,,,,,,,,,,,,,,,,,,,,,,,,,117.201,,,, +6,1AM7A,7,GLN,177.79,58.53,,,,,,,,,,,,,,,,8.022,4.17,,,,,,,,,,,,,,,,,,,,,,,,,119.91,,,, +7,1AM7A,8,ARG,177.73,59.86,,,,,,,,,,,,,,,,8.642,3.86,,,,,,,,,,,,,,,,,,,,,,,,,118.238,,,, +8,1AM7A,9,LYS,177.89,59.8,,,,,,,,,,,,,,,,8.712,3.86,,,,,,,,,,,,,,,,,,,,,,,,,119.54,,,, +9,1AM7A,10,ALA,179.24,55.08,,,,,,,,,,,,,,,,7.626,3.92,,,,,,,,,,,,,,,,,,,,,,,,,120.258,,,, +10,1AM7A,11,PHE,177.07,62.95,,,,,,,,,,,,,,,,8.149,4.18,,,,,,,,,,,,,,,,,,,,,,,,,119.499,,,, +11,1AM7A,12,LEU,179.13,58.39,,,,,,,,,,,,,,,,8.181,3.85,,,,,,,,,,,,,,,,,,,,,,,,,118.923,,,, +12,1AM7A,13,ASP,179.67,57.81,,,,,,,,,,,,,,,,8.562,4.3,,,,,,,,,,,,,,,,,,,,,,,,,120.76,,,, +13,1AM7A,14,MET,177.51,59.63,,,,,,,,,,,,,,,,8.344,3.72,,,,,,,,,,,,,,,,,,,,,,,,,123.466,,,, +14,1AM7A,15,LEU,177.85,57.58,,,,,,,,,,,,,,,,8.512,3.63,,,,,,,,,,,,,,,,,,,,,,,,,122.148,,,, +15,1AM7A,16,ALA,180.08,54.23,,,,,,,,,,,,,,,,8.458,3.92,,,,,,,,,,,,,,,,,,,,,,,,,121.128,,,, +16,1AM7A,17,TRP,179.09,62.15,,,,,,,,,,,,,,,,7.8,3.85,,,,,,,,,,,,,,,,,,,,,,,,,119.246,,,, +17,1AM7A,18,SER,178.05,61.7,,,,,,,,,,,,,,,,8.651,4.26,,,,,,,,,,,,,,,,,,,,,,,,,116.68,,,, +18,1AM7A,19,GLU,176.59,56.72,,,,,,,,,,,,,,,,8.841,3.9,,,,,,,,,,,,,,,,,,,,,,,,,114.809,,,, 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+153,1AM7A,155,GLU,175.93,56.16,,,,,,,,,,,,,,,,8.61,4.41,,,,,,,,,,,,,,,,,,,,,,,,,125.858,,,, +154,1AM7A,156,ILE,175.64,61.16,,,,,,,,,,,,,,,,8.18,4.21,,,,,,,,,,,,,,,,,,,,,,,,,120.713,,,, +155,1AM7A,157,ASP,175.01,54.51,,,,,,,,,,,,,,,,8.447,4.64,,,,,,,,,,,,,,,,,,,,,,,,,124.731,,,, +156,1AM7A,158,VAL,,63.66,,,,,,,,,,,,,,,,7.633,4.02,,,,,,,,,,,,,,,,,,,,,,,,,123.644,,,, diff --git a/train_model/test_targets/1AR0A.csv b/train_model/test_targets/1AR0A.csv index e926546..486c75c 100644 --- a/train_model/test_targets/1AR0A.csv +++ b/train_model/test_targets/1AR0A.csv @@ -1,126 +1,127 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1AR0A,GLY,2,8.02,,,,, -1AR0A,ASP,3,8.43,,,54.05,41.35,120.34 -1AR0A,LYS,4,8.51,,,49.35,32.45, -1AR0A,PRO,5,,,,62.75,32.35, -1AR0A,ILE,6,,,,,, -1AR0A,TRP,7,,,,,, -1AR0A,GLU,8,,,,,, -1AR0A,GLN,9,7.79,,,59.15,28.55,121.04 -1AR0A,ILE,10,8.04,,,63.45,,119.94 -1AR0A,GLY,11,8.23,,,47.05,,108.44 -1AR0A,SER,12,7.59,,,61.35,62.55,115.24 -1AR0A,SER,13,7.3,,,61.95,62.75,118.44 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+139,1ASS_,142,ASP,175.6,54.7,,,,,,,,,,,,,,,,8.85,4.68,,,,,,,,,,,,,,,,,,,,,,,,,126.5,,,, +140,1ASS_,143,ASP,174.6,54.1,,,,,,,,,,,,,,,,7.91,4.88,,,,,,,,,,,,,,,,,,,,,,,,,120.0,,,, +141,1ASS_,144,ARG,174.6,55.8,,,,,,,,,,,,,,,,8.36,4.87,,,,,,,,,,,,,,,,,,,,,,,,,122.1,,,, +142,1ASS_,145,MET,174.0,54.5,,,,,,,,,,,,,,,,8.7,4.8,,,,,,,,,,,,,,,,,,,,,,,,,119.2,,,, +143,1ASS_,146,THR,172.3,63.6,,,,,,,,,,,,,,,,8.62,4.97,,,,,,,,,,,,,,,,,,,,,,,,,118.0,,,, +144,1ASS_,147,PHE,174.3,56.7,,,,,,,,,,,,,,,,9.91,4.86,,,,,,,,,,,,,,,,,,,,,,,,,129.6,,,, +145,1ASS_,148,VAL,174.5,61.7,,,,,,,,,,,,,,,,8.9,4.47,,,,,,,,,,,,,,,,,,,,,,,,,124.9,,,, +146,1ASS_,149,MET,176.3,53.6,,,,,,,,,,,,,,,,9.03,4.95,,,,,,,,,,,,,,,,,,,,,,,,,124.4,,,, +147,1ASS_,150,GLY,,47.8,,,,,,,,,,,,,,,,8.62,3.885,,,,,,,,,,,,,,,,,,,,,,,,,111.6,,,, +148,1ASS_,151,CYS,,60.7,,,,,,,,,,,,,,,,8.36,,,,,,,,,,,,,,,,,,,,,,,,,,119.4,,,, diff --git a/train_model/test_targets/1B68A.csv b/train_model/test_targets/1B68A.csv index cfb44ae..960f6f2 100644 --- a/train_model/test_targets/1B68A.csv +++ b/train_model/test_targets/1B68A.csv @@ -1,139 +1,182 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1B68A,GLY,23,8.065,,,45.27,,109.44 -1B68A,GLN,24,8.1,,,55.09,28.91,117.33 -1B68A,ARG,25,8.54,,,60.73,29.98,120.42 -1B68A,TRP,26,9.29,,,59.91,26.86,118.47 -1B68A,GLU,27,6.03,,,58.59,28.69,121.46 -1B68A,LEU,28,7.61,,,57.49,41.05,119.76 -1B68A,ALA,29,7.65,,,55.79,17.58,122.42 -1B68A,LEU,30,8.32,,,57.71,,120.97 -1B68A,GLY,31,8.43,,,47.33,,106.19 -1B68A,ARG,32,7.87,,,60.09,30.58,120.93 -1B68A,PHE,33,8.17,,,62.45,39.02,122.01 -1B68A,TRP,34,9.54,,,60.56,30.03,119.11 -1B68A,ASP,35,9.04,,,57.71,40.63,119.75 -1B68A,TYR,36,8.14,,,61.8,38.73,123.14 -1B68A,LEU,37,8.37,,,54.6,41.27,118.25 -1B68A,ARG,38,8.05,,,59.46,32.87,118.85 -1B68A,TRP,39,7.46,,,61.29,30.59,120.04 -1B68A,VAL,40,8.38,,,65.63,, -1B68A,GLN,41,,,,55.13,, -1B68A,THR,42,7.52,,,59.3,70.22,114.74 -1B68A,LEU,43,8.13,,,56.86,42.02,122.04 -1B68A,SER,44,8.21,,,58.53,64.17,115.2 -1B68A,GLU,45,8.24,,,56.09,30.76,123.57 -1B68A,GLN,46,8.13,,,57.73,30.0,118.84 -1B68A,VAL,47,8.18,,,62.6,32.67,120.46 -1B68A,GLN,48,8.38,,,57.42,29.36,120.43 -1B68A,GLU,49,8.05,,,57.25,29.72,118.84 -1B68A,GLU,50,8.26,,,56.8,30.41,120.48 -1B68A,LEU,51,8.33,,,56.66,,120.44 -1B68A,LEU,52,7.72,,,56.33,,117.82 -1B68A,SER,53,7.98,,,58.22,64.41,114.15 -1B68A,SER,54,8.27,,,58.74,64.1,115.17 -1B68A,GLN,55,8.42,,,59.66,28.64,121.93 -1B68A,VAL,56,7.71,,,65.4,32.23,116.33 -1B68A,THR,57,7.69,,,65.71,67.7,107.96 -1B68A,GLN,58,8.03,,,59.48,28.76,121.25 -1B68A,GLU,59,8.32,,,56.2,30.32,120.4 -1B68A,LEU,60,8.21,,,58.28,42.07,120.87 -1B68A,ARG,61,8.23,,,60.03,29.37,117.85 -1B68A,ALA,62,7.88,,,53.09,17.88,120.93 -1B68A,LEU,63,8.28,,,57.81,43.0,118.72 -1B68A,MET,64,8.96,,,59.35,32.65,124.92 -1B68A,ASP,65,8.87,,,57.73,40.07,120.49 -1B68A,GLU,66,8.24,,,,,119.5 -1B68A,THR,67,7.87,,,,,115.31 -1B68A,MET,68,8.28,,,56.96,30.73,116.7 -1B68A,LYS,69,8.52,,,60.05,32.32,121.42 -1B68A,GLU,70,8.44,,,58.03,28.66,117.82 -1B68A,LEU,71,8.74,,,58.46,41.51,124.14 -1B68A,LYS,72,8.11,,,59.95,32.15,118.35 -1B68A,ALA,73,7.84,,,55.11,18.15,120.51 -1B68A,TYR,74,8.29,,,59.58,38.93,119.95 -1B68A,LYS,75,8.47,,,60.26,31.96,117.49 -1B68A,SER,76,7.78,,,62.12,63.17,111.94 -1B68A,GLU,77,7.83,,,59.41,29.4,122.03 -1B68A,LEU,78,8.1,,,57.5,41.62,118.39 -1B68A,GLU,79,8.13,,,59.04,29.44,116.77 -1B68A,GLU,80,7.62,,,58.17,29.73,116.82 -1B68A,GLN,81,7.56,,,55.85,29.31,115.34 -1B68A,LEU,82,7.58,,,55.21,42.03,119.56 -1B68A,THR,83,7.94,,,62.16,69.11, -1B68A,ALA,86,8.3,,,52.84,18.91,125.17 -1B68A,GLU,87,8.75,,,59.68,29.53,122.43 -1B68A,GLU,88,9.16,,,59.62,29.09,117.36 -1B68A,THR,89,7.39,,,65.8,68.58,115.75 -1B68A,ARG,90,8.19,,,59.69,29.75,121.02 -1B68A,ALA,91,8.43,,,55.3,18.17,120.43 -1B68A,ARG,92,7.65,,,59.44,29.75,118.62 -1B68A,LEU,93,8.33,,,57.91,41.44,117.91 -1B68A,SER,94,8.45,,,61.71,63.0,113.41 -1B68A,LYS,95,7.93,,,59.79,32.16,121.48 -1B68A,GLU,96,8.31,,,59.14,29.57,118.5 -1B68A,LEU,97,8.24,,,58.1,41.32,120.94 -1B68A,GLN,98,8.32,,,59.12,28.07,118.84 -1B68A,ALA,99,7.88,,,55.04,17.95,120.5 -1B68A,ALA,100,7.8,,,54.95,18.46,120.48 -1B68A,GLN,101,8.58,,,59.59,28.44,120.2 -1B68A,ALA,102,8.17,,,54.77,17.81,120.39 -1B68A,ARG,103,7.89,,,59.56,30.45,118.62 -1B68A,LEU,104,7.32,,,58.18,,117.89 -1B68A,GLY,105,8.31,,,47.84,,103.67 -1B68A,ALA,106,8.21,,,54.99,18.07,123.12 -1B68A,ASP,107,8.29,,,56.93,38.74,117.81 -1B68A,MET,108,8.11,,,60.95,33.48,117.76 -1B68A,GLU,109,8.63,,,59.79,29.34,120.96 -1B68A,ASP,110,8.56,,,57.21,40.58,120.15 -1B68A,VAL,111,,,,,, -1B68A,ARG,112,,,,,, -1B68A,GLY,113,,,,,, -1B68A,ARG,114,8.41,,,57.01,28.66,121.82 -1B68A,LEU,115,7.73,,,57.72,40.87,119.95 -1B68A,VAL,116,8.15,,,67.2,31.81,122.06 -1B68A,GLN,117,8.31,,,59.02,28.59,120.4 -1B68A,TYR,118,8.04,,,61.2,38.63,119.37 -1B68A,ARG,119,7.78,,,60.0,,117.35 -1B68A,GLY,120,7.75,,,47.05,,103.69 -1B68A,GLU,121,8.2,,,59.64,29.58,122.63 -1B68A,VAL,122,8.2,,,66.16,31.22,117.88 -1B68A,GLN,123,7.96,,,58.89,28.36,118.23 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-1B68A,LEU,148,8.42,,,58.46,42.69,118.41 -1B68A,LEU,149,8.11,,,58.47,41.42,117.76 -1B68A,ARG,150,7.64,,,59.31,29.72,118.56 -1B68A,ASP,151,8.87,,,56.68,38.59,119.52 -1B68A,ALA,152,9.14,,,55.97,18.61,125.15 -1B68A,ASP,153,8.16,,,57.78,42.02,118.57 -1B68A,ASP,154,8.11,,,57.99,42.01,117.27 -1B68A,LEU,155,7.92,,,58.6,42.08,117.84 -1B68A,GLN,156,8.76,,,60.27,28.71,117.77 -1B68A,LYS,157,8.21,,,60.02,32.35,118.91 -1B68A,ARG,158,8.22,,,58.89,29.82,117.86 -1B68A,LEU,159,8.72,,,57.93,41.85,119.92 -1B68A,ALA,160,7.94,,,55.2,18.28,120.51 -1B68A,VAL,161,7.6,,,65.29,31.9,116.19 -1B68A,TYR,162,7.69,,,60.72,39.32,120.18 +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1B68A,2,VAL,,62.03,32.11,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +1,1B68A,3,GLU,,55.987,29.815,,,,,,,,,,,,,,,8.574,,,,,,,,,,,,,,,,,,,,,,,,,,125.443,,,, +2,1B68A,4,GLN,,55.252,29.253,,,,,,,,,,,,,,,8.369,,,,,,,,,,,,,,,,,,,,,,,,,,121.688,,,, +3,1B68A,5,ALA,,52.11,18.84,,,,,,,,,,,,,,,8.378,,,,,,,,,,,,,,,,,,,,,,,,,,125.936,,,, +4,1B68A,6,VAL,,61.72,32.443,,,,,,,,,,,,,,,8.099,,,,,,,,,,,,,,,,,,,,,,,,,,119.165,,,, +5,1B68A,7,GLU,,56.113,29.867,,,,,,,,,,,,,,,8.489,,,,,,,,,,,,,,,,,,,,,,,,,,124.492,,,, +6,1B68A,8,THR,,61.287,69.6,,,,,,,,,,,,,,,8.13,,,,,,,,,,,,,,,,,,,,,,,,,,115.454,,,, +7,1B68A,9,GLU,,53.94,29.48,,,,,,,,,,,,,,,8.386,,,,,,,,,,,,,,,,,,,,,,,,,,124.651,,,, +8,1B68A,10,PRO,,62.525,31.64,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +9,1B68A,11,GLU,,54.14,29.26,,,,,,,,,,,,,,,8.471,,,,,,,,,,,,,,,,,,,,,,,,,,122.193,,,, +10,1B68A,12,PRO,,63.12,31.54,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +11,1B68A,13,GLU,,56.343,29.797,,,,,,,,,,,,,,,8.526,,,,,,,,,,,,,,,,,,,,,,,,,,120.182,,,, +12,1B68A,14,LEU,,54.95,41.41,,,,,,,,,,,,,,,8.065,,,,,,,,,,,,,,,,,,,,,,,,,,122.787,,,, +13,1B68A,15,ARG,,56.015,30.04,,,,,,,,,,,,,,,8.207,,,,,,,,,,,,,,,,,,,,,,,,,,121.656,,,, +14,1B68A,16,GLN,,56.63,30.065,,,,,,,,,,,,,,,8.348,,,,,,,,,,,,,,,,,,,,,,,,,,122.232,,,, +15,1B68A,17,GLN,,55.82,28.72,,,,,,,,,,,,,,,8.285,,,,,,,,,,,,,,,,,,,,,,,,,,120.828,,,, +16,1B68A,18,THR,,61.967,69.18,,,,,,,,,,,,,,,8.046,,,,,,,,,,,,,,,,,,,,,,,,,,114.434,,,, +17,1B68A,19,GLU,,56.595,29.22,,,,,,,,,,,,,,,8.338,,,,,,,,,,,,,,,,,,,,,,,,,,122.238,,,, +18,1B68A,20,TRP,,56.84,29.075,,,,,,,,,,,,,,,7.939,,,,,,,,,,,,,,,,,,,,,,,,,,120.917,,,, +19,1B68A,21,GLN,,55.83,28.715,,,,,,,,,,,,,,,7.99,,,,,,,,,,,,,,,,,,,,,,,,,,120.168,,,, +20,1B68A,22,SER,,58.187,63.76,,,,,,,,,,,,,,,8.419,,,,,,,,,,,,,,,,,,,,,,,,,,116.453,,,, +21,1B68A,23,GLY,,44.793,,,,,,,,,,,,,,,,8.115,,,,,,,,,,,,,,,,,,,,,,,,,,110.201,,,, +22,1B68A,24,GLN,,54.62,28.435,,,,,,,,,,,,,,,8.101,,,,,,,,,,,,,,,,,,,,,,,,,,118.091,,,, +23,1B68A,25,ARG,,60.255,29.505,,,,,,,,,,,,,,,8.539,,,,,,,,,,,,,,,,,,,,,,,,,,121.173,,,, +24,1B68A,26,TRP,,59.435,26.385,,,,,,,,,,,,,,,9.293,,,,,,,,,,,,,,,,,,,,,,,,,,119.23,,,, +25,1B68A,27,GLU,,58.12,28.215,,,,,,,,,,,,,,,6.025,,,,,,,,,,,,,,,,,,,,,,,,,,122.215,,,, +26,1B68A,28,LEU,,57.015,40.575,,,,,,,,,,,,,,,7.611,,,,,,,,,,,,,,,,,,,,,,,,,,120.518,,,, +27,1B68A,29,ALA,,55.32,17.105,,,,,,,,,,,,,,,7.648,,,,,,,,,,,,,,,,,,,,,,,,,,123.179,,,, +28,1B68A,30,LEU,,57.24,39.925,,,,,,,,,,,,,,,8.325,,,,,,,,,,,,,,,,,,,,,,,,,,121.727,,,, +29,1B68A,31,GLY,,46.858,,,,,,,,,,,,,,,,8.431,,,,,,,,,,,,,,,,,,,,,,,,,,106.945,,,, +30,1B68A,32,ARG,,59.62,30.105,,,,,,,,,,,,,,,7.87,,,,,,,,,,,,,,,,,,,,,,,,,,121.685,,,, +31,1B68A,33,PHE,,61.975,38.55,,,,,,,,,,,,,,,8.174,,,,,,,,,,,,,,,,,,,,,,,,,,122.766,,,, +32,1B68A,34,TRP,,60.085,29.56,,,,,,,,,,,,,,,9.536,,,,,,,,,,,,,,,,,,,,,,,,,,119.871,,,, +33,1B68A,35,ASP,,57.237,40.16,,,,,,,,,,,,,,,9.042,,,,,,,,,,,,,,,,,,,,,,,,,,120.511,,,, +34,1B68A,36,TYR,,61.325,38.255,,,,,,,,,,,,,,,8.14,,,,,,,,,,,,,,,,,,,,,,,,,,123.896,,,, +35,1B68A,37,LEU,,54.125,40.793,,,,,,,,,,,,,,,8.366,,,,,,,,,,,,,,,,,,,,,,,,,,119.008,,,, +36,1B68A,38,ARG,,58.99,32.4,,,,,,,,,,,,,,,8.053,,,,,,,,,,,,,,,,,,,,,,,,,,119.611,,,, +37,1B68A,39,TRP,,60.815,30.12,,,,,,,,,,,,,,,7.464,,,,,,,,,,,,,,,,,,,,,,,,,,120.798,,,, +38,1B68A,40,VAL,,65.16,30.6,,,,,,,,,,,,,,,8.383,,,,,,,,,,,,,,,,,,,,,,,,,,121.246,,,, +39,1B68A,41,GLN,,54.66,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +40,1B68A,42,THR,,58.83,69.745,,,,,,,,,,,,,,,7.524,,,,,,,,,,,,,,,,,,,,,,,,,,115.498,,,, +41,1B68A,43,LEU,,56.385,41.545,,,,,,,,,,,,,,,8.126,,,,,,,,,,,,,,,,,,,,,,,,,,122.795,,,, +42,1B68A,44,SER,,58.06,63.7,,,,,,,,,,,,,,,8.215,,,,,,,,,,,,,,,,,,,,,,,,,,115.96,,,, +43,1B68A,45,GLU,,55.62,30.29,,,,,,,,,,,,,,,8.239,,,,,,,,,,,,,,,,,,,,,,,,,,124.33,,,, +44,1B68A,46,GLN,,57.26,29.525,,,,,,,,,,,,,,,8.128,,,,,,,,,,,,,,,,,,,,,,,,,,119.597,,,, +45,1B68A,47,VAL,,62.13,32.195,,,,,,,,,,,,,,,8.178,,,,,,,,,,,,,,,,,,,,,,,,,,121.218,,,, +46,1B68A,48,GLN,,56.95,28.885,,,,,,,,,,,,,,,8.38,,,,,,,,,,,,,,,,,,,,,,,,,,121.184,,,, +47,1B68A,49,GLU,,56.775,29.245,,,,,,,,,,,,,,,8.055,,,,,,,,,,,,,,,,,,,,,,,,,,119.6,,,, +48,1B68A,50,GLU,,56.325,29.935,,,,,,,,,,,,,,,8.259,,,,,,,,,,,,,,,,,,,,,,,,,,121.235,,,, +49,1B68A,51,LEU,,56.19,40.79,,,,,,,,,,,,,,,8.329,,,,,,,,,,,,,,,,,,,,,,,,,,121.198,,,, +50,1B68A,52,LEU,,55.855,,,,,,,,,,,,,,,,7.725,,,,,,,,,,,,,,,,,,,,,,,,,,118.577,,,, +51,1B68A,53,SER,,57.75,63.94,,,,,,,,,,,,,,,7.98,,,,,,,,,,,,,,,,,,,,,,,,,,114.908,,,, +52,1B68A,54,SER,,58.27,63.63,,,,,,,,,,,,,,,8.273,,,,,,,,,,,,,,,,,,,,,,,,,,115.93,,,, +53,1B68A,55,GLN,,59.185,28.17,,,,,,,,,,,,,,,8.42,,,,,,,,,,,,,,,,,,,,,,,,,,122.686,,,, +54,1B68A,56,VAL,,64.925,31.76,,,,,,,,,,,,,,,7.708,,,,,,,,,,,,,,,,,,,,,,,,,,117.092,,,, +55,1B68A,57,THR,,65.24,67.23,,,,,,,,,,,,,,,7.692,,,,,,,,,,,,,,,,,,,,,,,,,,108.715,,,, +56,1B68A,58,GLN,,59.005,28.285,,,,,,,,,,,,,,,8.028,,,,,,,,,,,,,,,,,,,,,,,,,,122.009,,,, +57,1B68A,59,GLU,,55.725,29.845,,,,,,,,,,,,,,,8.325,,,,,,,,,,,,,,,,,,,,,,,,,,121.158,,,, +58,1B68A,60,LEU,,57.805,41.6,,,,,,,,,,,,,,,8.21,,,,,,,,,,,,,,,,,,,,,,,,,,121.628,,,, +59,1B68A,61,ARG,,59.555,28.9,,,,,,,,,,,,,,,8.227,,,,,,,,,,,,,,,,,,,,,,,,,,118.612,,,, +60,1B68A,62,ALA,,52.62,17.41,,,,,,,,,,,,,,,7.885,,,,,,,,,,,,,,,,,,,,,,,,,,121.692,,,, +61,1B68A,63,LEU,,57.34,42.53,,,,,,,,,,,,,,,8.282,,,,,,,,,,,,,,,,,,,,,,,,,,119.479,,,, +62,1B68A,64,MET,,58.88,32.18,,,,,,,,,,,,,,,8.96,,,,,,,,,,,,,,,,,,,,,,,,,,125.677,,,, +63,1B68A,65,ASP,,57.26,39.6,,,,,,,,,,,,,,,8.872,,,,,,,,,,,,,,,,,,,,,,,,,,121.25,,,, +64,1B68A,66,GLU,,59.305,29.435,,,,,,,,,,,,,,,8.236,,,,,,,,,,,,,,,,,,,,,,,,,,120.26,,,, +65,1B68A,67,THR,,,,,,,,,,,,,,,,,,7.872,,,,,,,,,,,,,,,,,,,,,,,,,,116.07,,,, +66,1B68A,68,MET,,56.483,30.255,,,,,,,,,,,,,,,8.279,,,,,,,,,,,,,,,,,,,,,,,,,,117.458,,,, +67,1B68A,69,LYS,,59.58,31.85,,,,,,,,,,,,,,,8.521,,,,,,,,,,,,,,,,,,,,,,,,,,122.177,,,, +68,1B68A,70,GLU,,57.56,28.183,,,,,,,,,,,,,,,8.443,,,,,,,,,,,,,,,,,,,,,,,,,,118.577,,,, +69,1B68A,71,LEU,,57.985,41.035,,,,,,,,,,,,,,,8.736,,,,,,,,,,,,,,,,,,,,,,,,,,124.901,,,, +70,1B68A,72,LYS,,59.475,31.68,,,,,,,,,,,,,,,8.105,,,,,,,,,,,,,,,,,,,,,,,,,,119.109,,,, +71,1B68A,73,ALA,,54.64,17.68,,,,,,,,,,,,,,,7.842,,,,,,,,,,,,,,,,,,,,,,,,,,121.271,,,, +72,1B68A,74,TYR,,59.11,38.455,,,,,,,,,,,,,,,8.29,,,,,,,,,,,,,,,,,,,,,,,,,,120.71,,,, +73,1B68A,75,LYS,,59.79,31.485,,,,,,,,,,,,,,,8.468,,,,,,,,,,,,,,,,,,,,,,,,,,118.252,,,, +74,1B68A,76,SER,,61.645,62.7,,,,,,,,,,,,,,,7.783,,,,,,,,,,,,,,,,,,,,,,,,,,112.7,,,, +75,1B68A,77,GLU,,58.935,28.93,,,,,,,,,,,,,,,7.83,,,,,,,,,,,,,,,,,,,,,,,,,,122.791,,,, +76,1B68A,78,LEU,,57.025,41.145,,,,,,,,,,,,,,,8.095,,,,,,,,,,,,,,,,,,,,,,,,,,119.143,,,, +77,1B68A,79,GLU,,58.563,28.965,,,,,,,,,,,,,,,8.134,,,,,,,,,,,,,,,,,,,,,,,,,,117.525,,,, +78,1B68A,80,GLU,,57.697,29.255,,,,,,,,,,,,,,,7.618,,,,,,,,,,,,,,,,,,,,,,,,,,117.576,,,, +79,1B68A,81,GLN,,55.38,28.84,,,,,,,,,,,,,,,7.559,,,,,,,,,,,,,,,,,,,,,,,,,,116.097,,,, +80,1B68A,82,LEU,,54.733,41.56,,,,,,,,,,,,,,,7.579,,,,,,,,,,,,,,,,,,,,,,,,,,120.314,,,, +81,1B68A,83,THR,,61.69,68.64,,,,,,,,,,,,,,,7.938,,,,,,,,,,,,,,,,,,,,,,,,,,117.534,,,, +82,1B68A,84,PRO,,63.8,30.97,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +83,1B68A,85,VAL,,61.083,33.037,,,,,,,,,,,,,,,7.737,,,,,,,,,,,,,,,,,,,,,,,,,,118.606,,,, +84,1B68A,86,ALA,,52.363,18.437,,,,,,,,,,,,,,,8.305,,,,,,,,,,,,,,,,,,,,,,,,,,125.929,,,, +85,1B68A,87,GLU,,59.205,29.055,,,,,,,,,,,,,,,8.754,,,,,,,,,,,,,,,,,,,,,,,,,,123.187,,,, +86,1B68A,88,GLU,,59.147,28.62,,,,,,,,,,,,,,,9.157,,,,,,,,,,,,,,,,,,,,,,,,,,118.12,,,, +87,1B68A,89,THR,,65.327,68.11,,,,,,,,,,,,,,,7.393,,,,,,,,,,,,,,,,,,,,,,,,,,116.512,,,, +88,1B68A,90,ARG,,59.22,29.275,,,,,,,,,,,,,,,8.193,,,,,,,,,,,,,,,,,,,,,,,,,,121.776,,,, +89,1B68A,91,ALA,,54.825,17.695,,,,,,,,,,,,,,,8.426,,,,,,,,,,,,,,,,,,,,,,,,,,121.191,,,, +90,1B68A,92,ARG,,58.965,29.28,,,,,,,,,,,,,,,7.647,,,,,,,,,,,,,,,,,,,,,,,,,,119.377,,,, +91,1B68A,93,LEU,,57.44,40.97,,,,,,,,,,,,,,,8.327,,,,,,,,,,,,,,,,,,,,,,,,,,118.669,,,, +92,1B68A,94,SER,,61.24,62.53,,,,,,,,,,,,,,,8.451,,,,,,,,,,,,,,,,,,,,,,,,,,114.163,,,, +93,1B68A,95,LYS,,59.315,31.685,,,,,,,,,,,,,,,7.933,,,,,,,,,,,,,,,,,,,,,,,,,,122.241,,,, +94,1B68A,96,GLU,,58.665,29.1,,,,,,,,,,,,,,,8.313,,,,,,,,,,,,,,,,,,,,,,,,,,119.255,,,, +95,1B68A,97,LEU,,57.625,40.85,,,,,,,,,,,,,,,8.244,,,,,,,,,,,,,,,,,,,,,,,,,,121.7,,,, +96,1B68A,98,GLN,,58.645,27.597,,,,,,,,,,,,,,,8.319,,,,,,,,,,,,,,,,,,,,,,,,,,119.596,,,, +97,1B68A,99,ALA,,54.565,17.475,,,,,,,,,,,,,,,7.876,,,,,,,,,,,,,,,,,,,,,,,,,,121.262,,,, +98,1B68A,100,ALA,,54.475,17.983,,,,,,,,,,,,,,,7.801,,,,,,,,,,,,,,,,,,,,,,,,,,121.238,,,, +99,1B68A,101,GLN,,59.115,27.965,,,,,,,,,,,,,,,8.582,,,,,,,,,,,,,,,,,,,,,,,,,,120.961,,,, +100,1B68A,102,ALA,,54.293,17.34,,,,,,,,,,,,,,,8.171,,,,,,,,,,,,,,,,,,,,,,,,,,121.146,,,, +101,1B68A,103,ARG,,59.087,29.977,,,,,,,,,,,,,,,7.89,,,,,,,,,,,,,,,,,,,,,,,,,,119.377,,,, +102,1B68A,104,LEU,,57.71,41.43,,,,,,,,,,,,,,,7.318,,,,,,,,,,,,,,,,,,,,,,,,,,118.647,,,, +103,1B68A,105,GLY,,47.368,,,,,,,,,,,,,,,,8.312,,,,,,,,,,,,,,,,,,,,,,,,,,104.426,,,, +104,1B68A,106,ALA,,54.52,17.6,,,,,,,,,,,,,,,8.208,,,,,,,,,,,,,,,,,,,,,,,,,,123.88,,,, +105,1B68A,107,ASP,,56.455,38.27,,,,,,,,,,,,,,,8.287,,,,,,,,,,,,,,,,,,,,,,,,,,118.57,,,, +106,1B68A,108,MET,,60.48,33.01,,,,,,,,,,,,,,,8.111,,,,,,,,,,,,,,,,,,,,,,,,,,118.522,,,, +107,1B68A,109,GLU,,59.32,28.87,,,,,,,,,,,,,,,8.626,,,,,,,,,,,,,,,,,,,,,,,,,,121.719,,,, +108,1B68A,110,ASP,,56.735,40.105,,,,,,,,,,,,,,,8.563,,,,,,,,,,,,,,,,,,,,,,,,,,120.904,,,, +109,1B68A,111,VAL,,66.785,31.095,,,,,,,,,,,,,,,7.763,,,,,,,,,,,,,,,,,,,,,,,,,,119.098,,,, +110,1B68A,112,CYS,,64.323,26.24,,,,,,,,,,,,,,,7.795,,,,,,,,,,,,,,,,,,,,,,,,,,116.762,,,, +111,1B68A,113,GLY,,46.71,,,,,,,,,,,,,,,,9.187,,,,,,,,,,,,,,,,,,,,,,,,,,106.483,,,, +112,1B68A,114,ARG,,56.535,28.185,,,,,,,,,,,,,,,8.409,,,,,,,,,,,,,,,,,,,,,,,,,,122.579,,,, +113,1B68A,115,LEU,,57.25,40.4,,,,,,,,,,,,,,,7.733,,,,,,,,,,,,,,,,,,,,,,,,,,120.704,,,, +114,1B68A,116,VAL,,66.73,31.34,,,,,,,,,,,,,,,8.153,,,,,,,,,,,,,,,,,,,,,,,,,,122.82,,,, +115,1B68A,117,GLN,,58.545,28.12,,,,,,,,,,,,,,,8.306,,,,,,,,,,,,,,,,,,,,,,,,,,121.153,,,, +116,1B68A,118,TYR,,60.725,38.155,,,,,,,,,,,,,,,8.038,,,,,,,,,,,,,,,,,,,,,,,,,,120.123,,,, +117,1B68A,119,ARG,,59.527,29.023,,,,,,,,,,,,,,,7.778,,,,,,,,,,,,,,,,,,,,,,,,,,118.106,,,, +118,1B68A,120,GLY,,46.572,,,,,,,,,,,,,,,,7.748,,,,,,,,,,,,,,,,,,,,,,,,,,104.451,,,, +119,1B68A,121,GLU,,59.17,29.11,,,,,,,,,,,,,,,8.2,,,,,,,,,,,,,,,,,,,,,,,,,,123.391,,,, +120,1B68A,122,VAL,,65.683,30.745,,,,,,,,,,,,,,,8.203,,,,,,,,,,,,,,,,,,,,,,,,,,118.642,,,, +121,1B68A,123,GLN,,58.415,27.89,,,,,,,,,,,,,,,7.958,,,,,,,,,,,,,,,,,,,,,,,,,,118.984,,,, +122,1B68A,124,ALA,,53.263,18.05,,,,,,,,,,,,,,,7.611,,,,,,,,,,,,,,,,,,,,,,,,,,120.384,,,, +123,1B68A,125,MET,,54.537,31.753,,,,,,,,,,,,,,,7.429,,,,,,,,,,,,,,,,,,,,,,,,,,117.041,,,, +124,1B68A,126,LEU,,55.893,39.697,,,,,,,,,,,,,,,7.683,,,,,,,,,,,,,,,,,,,,,,,,,,119.092,,,, +125,1B68A,127,GLY,,45.07,,,,,,,,,,,,,,,,8.57,,,,,,,,,,,,,,,,,,,,,,,,,,108.616,,,, +126,1B68A,128,GLN,,54.243,29.93,,,,,,,,,,,,,,,7.756,,,,,,,,,,,,,,,,,,,,,,,,,,119.134,,,, +127,1B68A,129,SER,,57.55,63.25,,,,,,,,,,,,,,,8.37,,,,,,,,,,,,,,,,,,,,,,,,,,114.289,,,, +128,1B68A,130,THR,,60.82,69.435,,,,,,,,,,,,,,,8.194,,,,,,,,,,,,,,,,,,,,,,,,,,114.513,,,, +129,1B68A,131,GLU,,59.83,29.0,,,,,,,,,,,,,,,8.428,,,,,,,,,,,,,,,,,,,,,,,,,,123.308,,,, +130,1B68A,132,GLU,,59.34,28.52,,,,,,,,,,,,,,,8.558,,,,,,,,,,,,,,,,,,,,,,,,,,117.683,,,, +131,1B68A,133,LEU,,57.435,41.24,,,,,,,,,,,,,,,7.592,,,,,,,,,,,,,,,,,,,,,,,,,,118.641,,,, +132,1B68A,134,ARG,,60.12,29.945,,,,,,,,,,,,,,,8.123,,,,,,,,,,,,,,,,,,,,,,,,,,120.0,,,, +133,1B68A,135,VAL,,65.977,31.36,,,,,,,,,,,,,,,8.334,,,,,,,,,,,,,,,,,,,,,,,,,,120.687,,,, +134,1B68A,136,ARG,,58.96,29.655,,,,,,,,,,,,,,,7.835,,,,,,,,,,,,,,,,,,,,,,,,,,120.331,,,, +135,1B68A,137,LEU,,57.8,39.95,,,,,,,,,,,,,,,8.062,,,,,,,,,,,,,,,,,,,,,,,,,,120.627,,,, +136,1B68A,138,ALA,,55.183,17.63,,,,,,,,,,,,,,,8.527,,,,,,,,,,,,,,,,,,,,,,,,,,120.671,,,, +137,1B68A,139,SER,,60.98,62.5,,,,,,,,,,,,,,,7.864,,,,,,,,,,,,,,,,,,,,,,,,,,112.624,,,, +138,1B68A,140,HIS,,58.75,31.39,,,,,,,,,,,,,,,8.242,,,,,,,,,,,,,,,,,,,,,,,,,,122.26,,,, +139,1B68A,141,LEU,,57.75,40.78,,,,,,,,,,,,,,,9.141,,,,,,,,,,,,,,,,,,,,,,,,,,117.886,,,, +140,1B68A,142,ARG,,60.265,29.53,,,,,,,,,,,,,,,7.971,,,,,,,,,,,,,,,,,,,,,,,,,,119.785,,,, +141,1B68A,143,LYS,,59.325,31.845,,,,,,,,,,,,,,,7.547,,,,,,,,,,,,,,,,,,,,,,,,,,119.12,,,, +142,1B68A,144,LEU,,57.457,41.28,,,,,,,,,,,,,,,8.473,,,,,,,,,,,,,,,,,,,,,,,,,,120.633,,,, +143,1B68A,145,ARG,,60.13,29.42,,,,,,,,,,,,,,,8.771,,,,,,,,,,,,,,,,,,,,,,,,,,119.77,,,, +144,1B68A,146,LYS,,59.605,31.82,,,,,,,,,,,,,,,7.606,,,,,,,,,,,,,,,,,,,,,,,,,,118.087,,,, +145,1B68A,147,ARG,,59.285,29.975,,,,,,,,,,,,,,,7.66,,,,,,,,,,,,,,,,,,,,,,,,,,120.133,,,, +146,1B68A,148,LEU,,57.985,42.215,,,,,,,,,,,,,,,8.421,,,,,,,,,,,,,,,,,,,,,,,,,,119.171,,,, +147,1B68A,149,LEU,,57.995,40.945,,,,,,,,,,,,,,,8.11,,,,,,,,,,,,,,,,,,,,,,,,,,118.517,,,, +148,1B68A,150,ARG,,58.84,29.245,,,,,,,,,,,,,,,7.636,,,,,,,,,,,,,,,,,,,,,,,,,,119.322,,,, +149,1B68A,151,ASP,,56.21,38.115,,,,,,,,,,,,,,,8.869,,,,,,,,,,,,,,,,,,,,,,,,,,120.278,,,, +150,1B68A,152,ALA,,55.495,18.14,,,,,,,,,,,,,,,9.137,,,,,,,,,,,,,,,,,,,,,,,,,,125.906,,,, +151,1B68A,153,ASP,,57.305,41.545,,,,,,,,,,,,,,,8.162,,,,,,,,,,,,,,,,,,,,,,,,,,119.33,,,, +152,1B68A,154,ASP,,57.52,41.54,,,,,,,,,,,,,,,8.114,,,,,,,,,,,,,,,,,,,,,,,,,,118.025,,,, +153,1B68A,155,LEU,,58.125,41.61,,,,,,,,,,,,,,,7.919,,,,,,,,,,,,,,,,,,,,,,,,,,118.599,,,, +154,1B68A,156,GLN,,59.795,28.233,,,,,,,,,,,,,,,8.761,,,,,,,,,,,,,,,,,,,,,,,,,,118.524,,,, +155,1B68A,157,LYS,,59.55,31.875,,,,,,,,,,,,,,,8.214,,,,,,,,,,,,,,,,,,,,,,,,,,119.663,,,, +156,1B68A,158,ARG,,58.415,29.345,,,,,,,,,,,,,,,8.216,,,,,,,,,,,,,,,,,,,,,,,,,,118.622,,,, +157,1B68A,159,LEU,,57.455,41.375,,,,,,,,,,,,,,,8.72,,,,,,,,,,,,,,,,,,,,,,,,,,120.673,,,, +158,1B68A,160,ALA,,54.725,17.81,,,,,,,,,,,,,,,7.942,,,,,,,,,,,,,,,,,,,,,,,,,,121.263,,,, +159,1B68A,161,VAL,,64.82,31.43,,,,,,,,,,,,,,,7.596,,,,,,,,,,,,,,,,,,,,,,,,,,116.95,,,, +160,1B68A,162,TYR,,60.247,38.847,,,,,,,,,,,,,,,7.686,,,,,,,,,,,,,,,,,,,,,,,,,,120.937,,,, +161,1B68A,163,GLN,,57.425,28.685,,,,,,,,,,,,,,,8.231,,,,,,,,,,,,,,,,,,,,,,,,,,116.971,,,, +162,1B68A,164,ALA,,53.357,18.33,,,,,,,,,,,,,,,7.91,,,,,,,,,,,,,,,,,,,,,,,,,,121.375,,,, +163,1B68A,165,GLY,,45.548,,,,,,,,,,,,,,,,8.064,,,,,,,,,,,,,,,,,,,,,,,,,,106.534,,,, +164,1B68A,166,ALA,,52.465,18.815,,,,,,,,,,,,,,,7.899,,,,,,,,,,,,,,,,,,,,,,,,,,122.228,,,, +165,1B68A,167,ARG,,56.29,30.24,,,,,,,,,,,,,,,8.058,,,,,,,,,,,,,,,,,,,,,,,,,,119.116,,,, +166,1B68A,168,GLU,,56.92,29.545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +167,1B68A,169,GLY,,45.303,,,,,,,,,,,,,,,,8.44,,,,,,,,,,,,,,,,,,,,,,,,,,109.704,,,, +168,1B68A,170,ALA,,52.693,18.857,,,,,,,,,,,,,,,8.076,,,,,,,,,,,,,,,,,,,,,,,,,,123.339,,,, +169,1B68A,171,GLU,,56.76,29.315,,,,,,,,,,,,,,,8.486,,,,,,,,,,,,,,,,,,,,,,,,,,119.127,,,, +170,1B68A,172,ARG,,56.16,30.107,,,,,,,,,,,,,,,8.205,,,,,,,,,,,,,,,,,,,,,,,,,,121.162,,,, +171,1B68A,173,GLY,,45.223,,,,,,,,,,,,,,,,8.331,,,,,,,,,,,,,,,,,,,,,,,,,,109.073,,,, +172,1B68A,174,LEU,,55.183,41.643,,,,,,,,,,,,,,,8.068,,,,,,,,,,,,,,,,,,,,,,,,,,121.261,,,, +173,1B68A,175,SER,,58.413,63.33,,,,,,,,,,,,,,,8.274,,,,,,,,,,,,,,,,,,,,,,,,,,115.967,,,, +174,1B68A,176,ALA,,52.407,18.747,,,,,,,,,,,,,,,8.179,,,,,,,,,,,,,,,,,,,,,,,,,,125.416,,,, +175,1B68A,177,ILE,,61.34,37.847,,,,,,,,,,,,,,,7.931,,,,,,,,,,,,,,,,,,,,,,,,,,119.127,,,, +176,1B68A,178,ARG,,56.305,30.035,,,,,,,,,,,,,,,8.243,,,,,,,,,,,,,,,,,,,,,,,,,,123.359,,,, +177,1B68A,179,GLU,,56.625,29.985,,,,,,,,,,,,,,,8.288,,,,,,,,,,,,,,,,,,,,,,,,,,120.712,,,, +178,1B68A,180,ARG,,56.44,29.81,,,,,,,,,,,,,,,8.15,,,,,,,,,,,,,,,,,,,,,,,,,,120.682,,,, +179,1B68A,181,LEU,,54.733,41.463,,,,,,,,,,,,,,,8.148,,,,,,,,,,,,,,,,,,,,,,,,,,122.862,,,, +180,1B68A,182,GLY,,44.11,,,,,,,,,,,,,,,,8.008,,,,,,,,,,,,,,,,,,,,,,,,,,109.209,,,, diff --git a/train_model/test_targets/1BAZC.csv b/train_model/test_targets/1BAZC.csv index 23ceb54..3f172c5 100644 --- a/train_model/test_targets/1BAZC.csv +++ b/train_model/test_targets/1BAZC.csv @@ -1,47 +1,53 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1BAZC,MET,7,8.22,4.84,,,, -1BAZC,PRO,8,,4.42,,,, -1BAZC,GLN,9,,,,,, -1BAZC,VAL,10,,,,,, -1BAZC,ASN,11,,,,,, -1BAZC,LEU,12,8.05,4.37,,,, -1BAZC,ARG,13,7.994999999999999,5.02,,,, -1BAZC,TRP,14,8.22,5.46,,,, -1BAZC,PRO,15,,4.76,,,, -1BAZC,ARG,16,8.96,3.84,,,, -1BAZC,GLU,17,9.65,4.16,,,, -1BAZC,VAL,18,7.28,3.8,,,, -1BAZC,LEU,19,7.74,4.125,,,, -1BAZC,ASP,20,8.715,4.359999999999999,,,, -1BAZC,LEU,21,7.18,4.135,,,, -1BAZC,VAL,22,8.355,3.67,,,, -1BAZC,ARG,23,8.555,3.84,,,, -1BAZC,LYS,24,7.795,4.07,,,, -1BAZC,VAL,25,8.235,3.6550000000000002,,,, -1BAZC,ALA,26,8.79,4.26,,,, -1BAZC,GLU,27,8.0,4.085,,,, -1BAZC,GLU,28,8.045,4.015000000000001,,,, -1BAZC,ASN,29,7.93,4.785,,,, -1BAZC,GLY,30,8.030000000000001,,,,, -1BAZC,ARG,31,8.45,4.91,,,, -1BAZC,SER,32,8.245000000000001,4.6,,,, -1BAZC,VAL,33,8.844999999999999,3.415,,,, -1BAZC,ASN,34,8.285,4.1850000000000005,,,, -1BAZC,SER,35,8.094999999999999,4.36,,,, -1BAZC,GLU,36,8.82,3.89,,,, -1BAZC,ILE,37,8.39,3.5949999999999998,,,, -1BAZC,TYR,38,8.14,3.4050000000000002,,,, -1BAZC,GLN,39,8.635000000000002,3.66,,,, -1BAZC,ARG,40,7.5649999999999995,3.9450000000000003,,,, -1BAZC,VAL,41,8.379999999999999,3.26,,,, -1BAZC,MET,42,8.65,4.225,,,, -1BAZC,GLU,43,8.274999999999999,3.9800000000000004,,,, -1BAZC,SER,44,7.475,4.205,,,, -1BAZC,PHE,45,7.6850000000000005,4.63,,,, -1BAZC,LYS,46,8.315,4.205,,,, -1BAZC,LYS,47,8.195,4.135,,,, -1BAZC,GLU,48,7.5,4.33,,,, -1BAZC,GLY,49,7.9350000000000005,,,,, -1BAZC,ARG,50,7.955,4.245,,,, -1BAZC,ILE,51,7.455,4.225,,,, -1BAZC,GLY,52,8.315000000000001,,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1BAZC,2,LYS,,,,,,,,,,,,,,,,,,8.96,4.44,,1.83,1.83,,,,,,,,,,,,,,,,1.47,1.47,,,,,,,,, +1,1BAZC,3,GLY,,,,,,,,,,,,,,,,,,8.59,3.98,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +2,1BAZC,4,MET,,,,,,,,,,,,,,,,,,8.24,4.52,,2.02,2.1,,,,,,,,,,,,,,,,2.6,2.54,,,,,,,,, +3,1BAZC,5,SER,,,,,,,,,,,,,,,,,,8.39,4.4,,3.86,3.91,,,,,,,,,,,,,,,,,,,,,,,,,, +4,1BAZC,6,LYS,,,,,,,,,,,,,,,,,,8.34,4.35,,1.77,1.77,,,,,,,,3.01,3.01,,,,,,,1.42,1.49,,,,,,,,, +5,1BAZC,7,MET,,,,,,,,,,,,,,,,,,8.22,4.84,,1.9,1.9,,,,,,,,,,,,,,,,2.45,2.58,,,,,,,,, +6,1BAZC,8,PRO,,,,,,,,,,,,,,,,,,,4.42,,1.92,2.27,,3.67,,,4.17,,,,,,,,,,,,,,,,,,,,, +7,1BAZC,9,GLN,,,,,,,,,,,,,,,,,,8.07,5.13,,1.81,1.92,,,,,,,,,,6.79,7.48,,,,,2.17,2.17,,,,,,,,, +8,1BAZC,10,PHE,,,,,,,,,,,,,,,,,,8.58,4.75,,2.83,2.83,,6.83,,,,,,6.64,,,,,,,,,,,5.97,,,,,,, +9,1BAZC,11,ASN,,,,,,,,,,,,,,,,,,8.14,5.04,,2.39,2.44,,,6.72,7.25,,,,,,,,,,,,,,,,,,,,,, +10,1BAZC,12,LEU,,,,,,,,,,,,,,,,,,8.13,4.38,,0.42,0.42,0.22,0.73,,,,,,,,,,1.04,,,,,,,,,,,,,, +11,1BAZC,13,ARG,,,,,,,,,,,,,,,,,,8.04,4.91,,1.59,1.65,,3.12,,,3.18,7.17,,,,,,,,,,1.35,1.47,,,,,,,,, +12,1BAZC,14,TRP,,,,,,,,,,,,,,,,,,7.94,5.39,,2.94,3.25,7.47,,,,,,9.45,,7.29,,,,,,,,,6.99,,7.33,6.87,,,,, +13,1BAZC,15,PRO,,,,,,,,,,,,,,,,,,,4.67,,,,,3.35,,,3.78,,,,,,,,,,,,,,,,,,,,, +14,1BAZC,16,ARG,,,,,,,,,,,,,,,,,,9.0,3.85,,1.87,1.99,,3.27,,,3.27,7.53,,,,,,,,,,1.75,1.7,,,,,,,,, +15,1BAZC,17,GLU,,,,,,,,,,,,,,,,,,9.66,4.18,,2.05,2.05,,,,,,,,,,,,,,,,2.39,2.39,,,,,,,,, +16,1BAZC,18,VAL,,,,,,,,,,,,,,,,,,7.32,3.81,2.26,,,,,,,,,,,,,,,0.96,,,1.13,,,,,,,,,, +17,1BAZC,19,LEU,,,,,,,,,,,,,,,,,,7.88,4.13,,1.72,1.72,0.43,0.56,,,,,,,,,,1.52,,,,,,,,,,,,,, +18,1BAZC,20,ASP,,,,,,,,,,,,,,,,,,8.82,4.38,,2.58,2.71,,,,,,,,,,,,,,,,,,,,,,,,,, +19,1BAZC,21,LEU,,,,,,,,,,,,,,,,,,7.24,4.17,,1.54,1.84,0.31,0.66,,,,,,,,,,1.06,,,,,,,,,,,,,, +20,1BAZC,22,VAL,,,,,,,,,,,,,,,,,,8.44,3.7,2.4,,,,,,,,,,,,,,,1.09,,,1.3,,,,,,,,,, +21,1BAZC,23,ARG,,,,,,,,,,,,,,,,,,8.55,3.86,,1.91,1.91,,3.21,,,3.21,7.3,,,,,,,,,,1.6,1.78,,,,,,,,, +22,1BAZC,24,LYS,,,,,,,,,,,,,,,,,,7.86,4.09,,1.98,1.98,,,,,,,,2.87,2.87,,,,,,,0.94,0.94,,,,,,,,, +23,1BAZC,25,VAL,,,,,,,,,,,,,,,,,,8.34,3.66,2.07,,,,,,,,,,,,,,,0.95,,,0.95,,,,,,,,,, +24,1BAZC,26,ALA,,,,,,,,,,,,,,,,,,8.8,4.28,1.42,,,,,,,,,,,,,,,,,,,,,,,,,,,, +25,1BAZC,27,GLU,,,,,,,,,,,,,,,,,,7.98,4.1,,2.17,2.25,,,,,,,,,,,,,,,,2.35,2.53,,,,,,,,, +26,1BAZC,28,GLU,,,,,,,,,,,,,,,,,,8.11,4.03,,2.08,2.3,,,,,,,,,,,,,,,,2.34,2.56,,,,,,,,, +27,1BAZC,29,ASN,,,,,,,,,,,,,,,,,,7.98,4.8,,2.88,2.88,,,6.91,8.27,,,,,,,,,,,,,,,,,,,,,, +28,1BAZC,30,GLY,,,,,,,,,,,,,,,,,,8.06,3.98,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +29,1BAZC,31,ARG,,,,,,,,,,,,,,,,,,8.48,4.93,,1.59,1.64,,3.03,,,3.26,7.76,,,,,,,,,,1.96,1.96,,,,,,,,, +30,1BAZC,32,SER,,,,,,,,,,,,,,,,,,8.35,4.6,,4.12,4.5,,,,,,,,,,,,,,,,,,,,,,,,,, +31,1BAZC,33,VAL,,,,,,,,,,,,,,,,,,8.9,3.42,2.03,,,,,,,,,,,,,,,0.59,,,1.0,,,,,,,,,, +32,1BAZC,34,ASN,,,,,,,,,,,,,,,,,,8.36,4.46,,2.93,3.05,,,7.27,7.75,,,,,,,,,,,,,,,,,,,,,, +33,1BAZC,35,SER,,,,,,,,,,,,,,,,,,8.15,4.36,,4.01,4.08,,,,,,,,,,,,,,,,,,,,,,,,,, +34,1BAZC,36,GLU,,,,,,,,,,,,,,,,,,8.85,3.89,,2.07,2.07,,,,,,,,,,,,,,,,2.41,2.41,,,,,,,,, +35,1BAZC,37,ILE,,,,,,,,,,,,,,,,,,8.43,3.59,2.14,,,,,,,,,,,,,,,,,,1.21,,,,,,,,,, +36,1BAZC,38,TYR,,,,,,,,,,,,,,,,,,8.2,3.38,,2.84,2.98,,5.93,,,,,,6.43,,,,,,,,,,,,,,,,,, +37,1BAZC,39,GLN,,,,,,,,,,,,,,,,,,8.64,3.66,,2.11,2.11,,,,,,,,,,6.79,7.56,,,,,2.42,2.55,,,,,,,,, +38,1BAZC,40,ARG,,,,,,,,,,,,,,,,,,7.56,3.96,,1.69,1.84,,2.64,,,2.93,9.36,,,,,,,,,,,,,,,,,,,, +39,1BAZC,41,VAL,,,,,,,,,,,,,,,,,,8.44,3.25,1.91,,,,,,,,,,,,,,,0.51,,,1.14,,,,,,,,,, +40,1BAZC,42,MET,,,,,,,,,,,,,,,,,,8.72,4.23,,1.67,1.67,,,,,,,,,,,,,,,,1.77,1.77,,,,,,,,, +41,1BAZC,43,GLU,,,,,,,,,,,,,,,,,,8.28,3.99,,1.99,2.09,,,,,,,,,,,,,,,,2.35,2.35,,,,,,,,, +42,1BAZC,44,SER,,,,,,,,,,,,,,,,,,7.5,4.23,,3.94,4.06,,,,,,,,,,,,,,,,,,,,,,,,,, +43,1BAZC,45,PHE,,,,,,,,,,,,,,,,,,7.74,4.66,,3.06,3.23,,7.2,,,,,,7.03,,,,,,,,,,,6.84,,,,,,, +44,1BAZC,46,LYS,,,,,,,,,,,,,,,,,,8.37,4.23,,1.94,1.94,,,,,,,,2.93,2.93,,,,,,,1.37,1.52,,,,,,,,, +45,1BAZC,47,LYS,,,,,,,,,,,,,,,,,,8.27,4.15,,1.94,1.94,,1.49,,,1.58,,,2.98,2.98,,,,,,,,,,,,,,,,, +46,1BAZC,48,GLU,,,,,,,,,,,,,,,,,,7.52,4.35,,2.21,2.21,,,,,,,,,,,,,,,,2.46,2.54,,,,,,,,, +47,1BAZC,49,GLY,,,,,,,,,,,,,,,,,,7.97,4.015,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +48,1BAZC,50,ARG,,,,,,,,,,,,,,,,,,7.98,4.26,,1.56,1.56,,2.89,,,3.08,7.58,,,,,,,,,,,,,,,,,,,, +49,1BAZC,51,ILE,,,,,,,,,,,,,,,,,,7.49,4.24,1.73,,,0.82,,,,,,,,,,,,,0.95,1.33,0.81,,,,,,,,,, +50,1BAZC,52,GLY,,,,,,,,,,,,,,,,,,8.41,3.9,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +51,1BAZC,53,ALA,,,,,,,,,,,,,,,,,,7.82,4.1,1.3,,,,,,,,,,,,,,,,,,,,,,,,,,,, diff --git a/train_model/test_targets/1BD9B.csv b/train_model/test_targets/1BD9B.csv index b80fe6f..44a0360 100644 --- a/train_model/test_targets/1BD9B.csv +++ b/train_model/test_targets/1BD9B.csv @@ -1,186 +1,187 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1BD9B,PRO,2,,4.52,177.16,63.18,32.2, -1BD9B,VAL,3,8.32,3.99,175.43,63.21,32.39,121.55 -1BD9B,ASP,4,8.4,4.76,177.01,53.34,41.33,125.47 -1BD9B,LEU,5,8.73,4.39,177.89,55.68,42.22,123.26 -1BD9B,SER,6,8.57,4.3,176.64,61.75,62.48,116.33 -1BD9B,LYS,7,7.74,4.49,177.42,55.95,31.74,119.86 -1BD9B,TRP,8,8.45,3.85,174.57,62.37,29.72,125.66 -1BD9B,SER,9,7.76,5.29,176.32,56.83,63.26,106.02 -1BD9B,GLY,10,7.32,,173.25,44.09,,109.39 -1BD9B,PRO,11,,4.24,178.9,65.36,32.08, -1BD9B,LEU,12,9.14,3.88,176.22,57.18,42.42,117.94 -1BD9B,SER,13,8.58,4.39,175.94,57.7,62.61,111.67 -1BD9B,LEU,14,8.13,3.49,178.82,56.99,37.45,116.82 -1BD9B,GLN,15,9.55,4.82,177.69,57.35,25.38,122.44 -1BD9B,GLU,16,7.65,4.09,176.71,58.3,30.63,120.0 -1BD9B,VAL,17,8.38,3.97,175.29,65.11,32.17,120.15 -1BD9B,ASP,18,8.15,4.77,174.03,53.4,43.05,111.51 -1BD9B,GLU,19,8.96,4.0,172.66,55.86,31.88,118.33 -1BD9B,GLN,20,7.73,1.9,174.31,53.27,30.36,117.52 -1BD9B,PRO,21,,4.33,175.17,60.77,32.45, -1BD9B,GLN,22,6.74,3.71,176.29,58.38,29.71,116.11 -1BD9B,HIS,23,7.49,5.27,172.7,52.17,30.97,112.72 -1BD9B,PRO,24,,4.81,175.96,62.53,32.2, -1BD9B,LEU,25,7.55,4.59,174.92,53.36,44.2,124.18 -1BD9B,HIS,26,9.27,4.88,174.56,55.33,28.29,126.55 -1BD9B,VAL,27,7.59,4.35,174.19,61.64,34.92,124.56 -1BD9B,THR,28,8.45,4.58,172.49,61.69,70.76,122.29 -1BD9B,TYR,29,9.01,4.55,175.14,56.82,40.33,123.16 -1BD9B,ALA,30,8.42,4.12,178.16,54.69,17.8,123.91 -1BD9B,GLY,31,8.63,,174.11,45.4,,106.75 -1BD9B,ALA,32,7.3,4.65,174.84,51.67,22.51,120.45 -1BD9B,ALA,33,8.66,5.06,176.65,51.45,22.46,120.93 -1BD9B,VAL,34,8.64,4.21,175.62,62.52,30.39,119.24 -1BD9B,ASP,35,8.22,4.74,174.4,53.5,40.5,125.95 -1BD9B,GLU,36,7.47,4.53,175.26,55.29,33.0,115.86 -1BD9B,LEU,37,9.08,4.3,178.05,57.12,41.59,125.39 -1BD9B,GLY,38,9.22,,173.25,45.83,,115.2 -1BD9B,LYS,39,7.59,4.07,175.17,57.2,35.52,122.03 -1BD9B,VAL,40,8.71,4.79,176.35,63.24,31.8,128.22 -1BD9B,LEU,41,9.18,4.91,176.56,53.02,46.05,130.12 -1BD9B,THR,42,8.58,4.97,174.76,58.56,68.8,110.33 -1BD9B,PRO,43,,3.77,179.78,65.39,29.7, -1BD9B,THR,44,8.62,3.13,176.57,68.48,68.38,115.43 -1BD9B,GLN,45,7.67,3.75,178.55,58.69,29.33,119.37 -1BD9B,VAL,46,6.86,4.04,175.23,59.3,30.18,108.7 -1BD9B,LYS,47,6.58,4.15,176.03,58.4,31.54,120.27 -1BD9B,ASN,48,8.1,5.06,172.56,51.03,41.69,118.84 -1BD9B,ARG,49,7.57,2.64,174.28,54.28,29.69,114.15 -1BD9B,PRO,50,,3.86,175.71,63.51,31.91, -1BD9B,THR,51,8.69,3.95,176.52,62.34,68.75,112.67 -1BD9B,SER,52,7.3,4.53,172.58,58.28,65.04,113.55 -1BD9B,ILE,53,8.39,5.3,174.75,59.31,42.04,116.89 -1BD9B,SER,54,8.59,4.12,171.74,59.2,64.04,112.27 -1BD9B,TRP,55,6.59,4.9,174.13,56.87,33.13,119.39 -1BD9B,ASP,56,9.42,4.19,175.27,55.05,40.44,124.09 -1BD9B,GLY,57,8.25,,175.46,44.67,,108.2 -1BD9B,LEU,58,6.44,3.31,174.68,56.79,41.52,123.59 -1BD9B,ASP,59,7.93,4.92,176.81,52.19,43.18,127.36 -1BD9B,SER,60,8.84,4.08,174.51,61.02,62.78,122.05 -1BD9B,GLY,61,9.13,,174.55,44.87,,109.05 -1BD9B,LYS,62,7.6,4.42,174.23,55.26,35.45,122.06 -1BD9B,LEU,63,8.14,5.4,176.04,52.36,45.88,119.44 -1BD9B,TYR,64,9.48,5.45,174.98,57.41,43.55,117.22 -1BD9B,THR,65,9.38,5.38,172.76,62.5,72.85,118.33 -1BD9B,LEU,66,9.57,5.49,174.59,53.55,47.74,130.08 -1BD9B,VAL,67,9.45,5.25,174.1,60.32,36.95,124.74 -1BD9B,LEU,68,8.35,5.35,176.79,53.83,44.74,125.47 -1BD9B,THR,69,9.27,5.23,169.75,60.41,72.38,124.45 -1BD9B,ASP,70,8.32,5.92,,49.77,42.98,126.2 -1BD9B,PRO,71,,4.61,176.19,63.37,32.17, -1BD9B,ASP,72,8.93,4.5,180.28,54.38,40.87,129.31 -1BD9B,ALA,73,5.68,4.71,,47.41,22.51,116.79 -1BD9B,PRO,74,,4.9,174.68,65.03,34.45, -1BD9B,SER,75,6.6,4.13,173.41,56.8,66.92,110.56 -1BD9B,ARG,76,8.95,3.83,177.71,58.75,30.62,120.87 -1BD9B,LYS,77,7.47,4.03,176.75,57.45,32.83,115.54 -1BD9B,ASP,78,7.29,4.82,176.69,51.42,40.75,116.56 -1BD9B,PRO,79,,4.71,178.89,63.41,28.78, -1BD9B,LYS,80,8.39,3.95,177.7,59.03,33.1,123.99 -1BD9B,TYR,81,8.93,5.08,175.04,54.16,37.76,117.02 -1BD9B,ARG,82,7.65,4.21,177.87,52.12,32.0,121.51 -1BD9B,GLU,83,9.64,4.72,174.89,58.36,30.45,128.29 -1BD9B,TRP,84,8.99,5.13,177.17,57.94,32.3,125.1 -1BD9B,HIS,85,8.03,5.29,172.25,55.74,30.63,125.66 -1BD9B,HIS,86,8.88,3.83,174.97,59.13,31.02,121.84 -1BD9B,PHE,87,7.75,5.24,173.21,54.26,43.23,119.34 -1BD9B,LEU,88,8.4,5.23,173.7,55.7,45.82,129.61 -1BD9B,VAL,89,9.24,4.82,174.43,60.77,35.88,130.77 -1BD9B,VAL,90,8.68,5.37,175.63,58.77,35.91,116.46 -1BD9B,ASN,91,9.37,4.0,173.64,54.47,36.24,115.76 -1BD9B,MET,92,9.32,3.88,175.24,56.52,34.28,120.09 -1BD9B,LYS,93,8.54,4.66,177.87,55.78,31.67,127.31 -1BD9B,GLY,94,9.02,,170.19,48.16,,118.45 -1BD9B,ASN,95,7.74,4.74,175.73,50.67,37.66,119.04 -1BD9B,ASP,96,7.89,4.77,177.24,52.36,39.33,117.08 -1BD9B,ILE,97,8.27,3.73,177.62,65.89,38.42,129.92 -1BD9B,SER,98,8.05,4.4,174.8,60.69,63.45,113.29 -1BD9B,SER,99,7.84,4.48,175.67,59.54,65.32,117.35 -1BD9B,GLY,100,7.69,,173.08,44.27,,107.53 -1BD9B,THR,101,9.32,4.4,173.46,62.47,69.9,118.23 -1BD9B,VAL,102,8.99,3.92,175.82,63.1,30.98,129.83 -1BD9B,LEU,103,8.39,4.49,176.56,56.66,41.64,131.82 -1BD9B,SER,104,7.7,5.19,173.89,55.84,62.79,111.13 -1BD9B,ASP,105,8.1,4.8,176.54,54.14,40.5,123.63 -1BD9B,TYR,106,8.96,4.0,174.48,61.24,38.85,123.1 -1BD9B,VAL,107,7.66,3.92,176.03,61.45,35.95,130.45 -1BD9B,GLY,108,8.09,,173.35,44.27,,113.77 -1BD9B,SER,109,6.67,3.4,172.26,61.01,64.78,112.14 -1BD9B,GLY,110,9.16,,,47.16,,112.75 -1BD9B,PRO,111,,,,,, -1BD9B,PRO,112,,4.64,178.89,62.65,32.17, -1BD9B,LYS,113,9.09,3.52,177.65,58.83,31.83,130.5 -1BD9B,GLY,114,9.06,,175.84,45.6,,114.15 -1BD9B,THR,115,7.54,4.55,174.75,61.98,71.12,106.97 -1BD9B,GLY,116,8.52,,174.08,45.04,,111.71 -1BD9B,LEU,117,8.58,4.31,179.85,55.41,43.13,118.99 -1BD9B,HIS,118,9.18,4.87,174.0,53.57,30.0,126.03 -1BD9B,ARG,119,9.2,3.8,171.89,56.01,30.82,122.27 -1BD9B,TYR,120,8.51,4.38,174.74,57.44,38.16,117.91 -1BD9B,VAL,121,8.88,4.54,175.46,62.37,33.44,124.23 -1BD9B,TRP,122,8.58,5.88,176.72,55.54,34.66,128.27 -1BD9B,LEU,123,9.69,5.1,174.42,54.46,48.95,122.01 -1BD9B,VAL,124,8.16,5.26,175.25,59.93,34.34,118.75 -1BD9B,TYR,125,9.61,4.8,175.7,57.07,42.92,125.29 -1BD9B,GLU,126,9.04,4.54,175.16,56.43,31.99,124.26 -1BD9B,GLN,127,8.56,4.59,176.6,54.38,30.59,122.9 -1BD9B,ASP,128,8.91,4.75,175.25,54.75,41.86,120.53 -1BD9B,ARG,129,7.85,4.84,173.0,53.7,29.46,116.76 -1BD9B,PRO,130,,4.04,176.3,63.14,31.54, -1BD9B,LEU,131,9.53,4.48,177.54,54.05,44.43,124.82 -1BD9B,LYS,132,8.54,4.49,175.57,55.43,32.57,125.92 -1BD9B,CYS,133,8.74,4.86,176.23,59.19,29.67,125.18 -1BD9B,ASP,134,8.2,4.64,175.71,53.08,40.18,121.77 -1BD9B,GLU,135,8.77,4.13,173.02,57.46,28.61,126.08 -1BD9B,PRO,136,,4.3,174.46,61.91,31.81, -1BD9B,ILE,137,7.94,4.83,177.79,59.08,35.98,119.2 -1BD9B,LEU,138,9.42,4.84,177.9,53.64,42.06,129.61 -1BD9B,SER,139,8.83,4.78,174.53,57.03,65.11,122.48 -1BD9B,ASN,140,8.62,4.48,174.53,51.01,37.68,116.65 -1BD9B,ARG,141,7.97,4.71,174.42,54.7,30.37,114.97 -1BD9B,SER,142,6.95,4.93,175.36,56.7,65.12,109.63 -1BD9B,GLY,143,8.9,,174.4,44.87,,114.88 -1BD9B,ASP,144,8.31,4.2,176.63,55.62,40.56,122.04 -1BD9B,HIS,145,8.77,4.28,174.7,56.87,26.64,112.88 -1BD9B,ARG,146,7.17,3.69,179.04,56.5,30.17,117.86 -1BD9B,GLY,147,8.29,,173.85,44.37,,107.55 -1BD9B,LYS,148,8.16,4.04,175.98,57.53,28.86,114.55 -1BD9B,PHE,149,9.81,4.36,174.52,57.35,41.25,123.44 -1BD9B,LYS,150,7.29,4.66,176.64,53.76,34.39,124.18 -1BD9B,VAL,151,10.07,3.83,175.71,65.96,31.15,131.72 -1BD9B,ALA,152,9.74,4.2,180.34,55.03,18.45,124.41 -1BD9B,SER,153,6.76,4.19,176.66,61.15,62.42,111.0 -1BD9B,PHE,154,8.09,3.94,176.24,61.91,39.49,125.89 -1BD9B,ARG,155,9.03,3.67,178.51,58.6,26.96,118.09 -1BD9B,LYS,156,7.55,4.05,180.42,60.36,32.56,120.79 -1BD9B,LYS,157,7.96,3.71,177.62,59.24,31.58,125.86 -1BD9B,TYR,158,6.48,4.31,173.05,59.23,37.76,114.62 -1BD9B,GLU,159,7.73,3.78,175.3,57.02,26.31,112.99 -1BD9B,LEU,160,8.41,4.64,178.47,53.85,41.17,118.52 -1BD9B,ARG,161,9.07,4.16,173.29,55.68,31.1,124.07 -1BD9B,ALA,162,7.57,4.14,175.26,51.55,16.88,117.9 -1BD9B,PRO,163,,3.88,177.65,64.38,31.01, -1BD9B,VAL,164,8.45,4.22,175.13,62.72,32.33,121.17 -1BD9B,ALA,165,7.39,5.76,175.75,50.1,21.86,119.46 -1BD9B,GLY,166,7.41,,172.45,47.1,,104.17 -1BD9B,THR,167,9.76,4.79,171.75,61.3,67.67,113.39 -1BD9B,CYS,168,8.94,5.99,173.99,56.16,31.08,121.56 -1BD9B,TYR,169,9.24,5.66,172.61,55.78,41.91,127.1 -1BD9B,GLN,170,9.36,5.97,174.79,53.69,36.7,119.97 -1BD9B,ALA,171,8.46,5.22,175.55,52.58,22.52,118.27 -1BD9B,GLU,172,8.98,4.98,174.24,53.33,33.32,119.59 -1BD9B,TRP,173,8.24,3.73,176.67,61.96,30.39,118.36 -1BD9B,ASP,174,6.44,4.0,174.41,52.97,42.19,124.57 -1BD9B,ASP,175,7.46,3.5,177.26,55.71,40.11,110.73 -1BD9B,TYR,176,8.29,4.27,176.85,59.51,39.23,121.88 -1BD9B,VAL,177,7.35,3.0,174.09,68.85,28.32,119.3 -1BD9B,PRO,178,,4.21,180.06,66.3,31.63, -1BD9B,LYS,179,7.09,3.98,179.72,57.93,30.74,116.66 -1BD9B,LEU,180,7.19,3.88,179.23,57.66,40.9,124.67 -1BD9B,TYR,181,8.07,4.03,179.74,61.7,36.43,116.86 -1BD9B,GLU,182,7.69,4.07,179.42,59.75,28.96,121.04 -1BD9B,GLN,183,7.78,4.15,178.83,59.03,28.98,122.88 -1BD9B,LEU,184,7.91,3.93,176.6,55.75,42.16,117.08 -1BD9B,SER,185,7.56,4.57,175.27,58.79,64.06,113.47 -1BD9B,GLY,186,7.96,,173.96,46.12,,110.78 +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1BD9B,1,MET,175.296,54.311,33.562,,,,,,,,33.298,,,,,,,8.546,4.846,,2.007,2.097,,,,,,,,,,,,,,,,2.581,2.664,,,,,125.427,,,, +1,1BD9B,2,PRO,178.055,64.233,33.252,51.867,,,,,,,28.571,,,,,,,,4.523,,1.997,2.344,,3.753,,,3.862,,,,,,,,,,,2.061,2.061,,,,,,,,, +2,1BD9B,3,VAL,176.321,64.263,33.438,,,,,,,,,22.544,21.919,,,,,8.317,3.986,2.04,,,,,,,,,,,,,,,0.989,,,1.01,,,,,,121.987,,,, +3,1BD9B,4,ASP,177.905,54.397,42.38,,,,,,,,,,,,,,,8.399,4.757,,2.79,2.929,,,,,,,,,,,,,,,,,,,,,,125.902,,,, +4,1BD9B,5,LEU,178.78,56.73,43.272,,24.611,26.792,,,,,28.056,,,,,,,8.729,4.395,,1.598,1.744,0.899,0.618,,,,,,,,,,1.63,,,,,,,,,,123.69,,,, +5,1BD9B,6,SER,177.532,62.801,63.537,,,,,,,,,,,,,,,8.568,4.3,,4.03,4.03,,,,,,,,,,,,,,,,,,,,,,116.761,,,, +6,1BD9B,7,LYS,178.312,57.005,32.791,29.779,,,43.565,,,,26.654,,,,,,,7.735,4.487,,1.889,2.064,,1.701,,,1.701,,,3.064,3.064,,,,,,,1.439,1.592,,,,,120.294,,,, +7,1BD9B,8,TRP,175.464,63.419,30.768,,,,,,,,,,,,,,,8.447,3.847,,3.384,3.791,7.076,,,,,,,,,,,,,,,,,,,,,126.098,,,, +8,1BD9B,9,SER,177.209,57.886,64.309,,,,,,,,,,,,,,,7.763,5.293,,3.988,4.042,,,,,,,,,,,,,,,,,,,,,,106.454,,,, +9,1BD9B,10,GLY,174.137,45.147,,,,,,,,,,,,,,,,7.318,4.1395,,,,,,,,,,,,,,,,,,,,,,,,,109.828,,,, +10,1BD9B,11,PRO,179.794,66.409,33.132,51.264,,,,,,,28.558,,,,,,,,4.236,,1.836,2.35,,3.64,,,3.912,,,,,,,,,,,2.025,2.025,,,,,,,,, +11,1BD9B,12,LEU,177.109,58.234,43.475,,27.203,23.712,,,,,28.15,,,,,,,9.139,3.878,,1.069,1.595,0.619,0.669,,,,,,,,,,1.589,,,,,,,,,,118.371,,,, +12,1BD9B,13,SER,176.827,58.75,63.662,,,,,,,,,,,,,,,8.583,4.386,,3.484,3.841,,,,,,,,,,,,,,,,,,,,,,112.1,,,, +13,1BD9B,14,LEU,179.713,58.042,38.506,,26.933,24.984,,,,,26.611,,,,,,,8.132,3.486,,-0.281,-0.098,-0.096,0.473,,,,,,,,,,1.013,,,,,,,,,,117.252,,,, +14,1BD9B,15,GLN,178.578,58.398,26.435,,,,,,,,33.781,,,,,,,9.554,4.823,,2.172,2.172,,,,,,,,,,7.384,6.983,,,,,2.668,2.668,,,,,122.877,,,,109.763 +15,1BD9B,16,GLU,177.599,59.351,31.682,,,,,,,,38.296,,,,,,,7.652,4.093,,2.002,2.002,,,,,,,,,,,,,,,,2.29,2.478,,,,,120.432,,,, +16,1BD9B,17,VAL,176.177,66.159,33.226,,,,,,,,,24.369,22.624,,,,,8.38,3.969,2.278,,,,,,,,,,,,,,,0.998,,,0.798,,,,,,120.584,,,, +17,1BD9B,18,ASP,174.918,54.456,44.106,,,,,,,,,,,,,,,8.155,4.77,,2.618,3.004,,,,,,,,,,,,,,,,,,,,,,111.947,,,, +18,1BD9B,19,GLU,173.552,56.914,32.936,,,,,,,,38.284,,,,,,,8.96,4.004,,1.626,2.03,,,,,,,,,,,,,,,,2.166,2.232,,,,,118.762,,,, +19,1BD9B,20,GLN,175.202,54.32,31.413,,,,,,,,33.631,,,,,,,7.729,1.899,,1.447,1.778,,,,,,,,,,7.406,6.712,,,,,1.588,2.12,,,,,117.95,,,,113.533 +20,1BD9B,21,PRO,176.06,61.819,33.507,50.398,,,,,,,28.482,,,,,,,,4.331,,1.211,1.35,,,,,1.663,,,,,,,,,,,0.852,0.934,,,,,,,,, +21,1BD9B,22,GLN,177.177,59.434,30.76,,,,,,,,35.34,,,,,,,6.736,3.714,,1.603,2.109,,,,,,,,,,7.508,6.832,,,,,2.093,2.302,,,,,116.547,,,,113.218 +22,1BD9B,23,HIS,173.594,53.226,32.023,,,,,,,,,,,,,,,7.492,5.271,,3.021,3.762,,7.609,,,,,6.722,,,,,,,,,,,,,,,113.153,,,, +23,1BD9B,24,PRO,176.846,63.583,33.25,51.664,,,,,,,29.093,,,,,,,,4.808,,1.849,2.156,,3.937,,,4.275,,,,,,,,,,,2.278,2.349,,,,,,,,, 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+183,1BD9B,185,SER,176.163,59.838,65.117,,,,,,,,,,,,,,,7.563,4.571,,4.046,4.046,,,,,,,,,,,,,,,,,,,,,,113.902,,,, +184,1BD9B,186,GLY,174.851,47.168,,,,,,,,,,,,,,,,7.963,4.0645,,,,,,,,,,,,,,,,,,,,,,,,,111.217,,,, +185,1BD9B,187,LYS,181.968,58.371,34.79,30.013,,,43.191,,,,26.158,,,,,,,7.675,4.187,,1.615,1.843,,1.648,,,1.648,,,2.976,2.976,,,,,,,1.365,1.365,,,,,125.801,,,, diff --git a/train_model/test_targets/1BGF_.csv b/train_model/test_targets/1BGF_.csv index c0783bc..07224dc 100644 --- a/train_model/test_targets/1BGF_.csv +++ b/train_model/test_targets/1BGF_.csv @@ -1,125 +1,122 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1BGF,GLY,0,,,,,, -1BGF,GLY,1,,,,,, -1BGF,SER,2,,,183.48,56.69,62.95, -1BGF,GLN,3,11.17,,,59.65,28.88,128.14 -1BGF,TRP,4,9.46,,177.48,59.08,,122.17 -1BGF,ASN,5,7.96,,177.48,56.63,38.47,115.89 -1BGF,GLN,6,7.35,,176.48,58.89,29.01,117.95 -1BGF,VAL,7,8.13,,178.48,65.78,30.75,121.33 -1BGF,GLN,8,7.17,,179.48,57.94,29.67,111.83 -1BGF,GLN,9,7.08,,179.48,55.3,29.07,114.06 -1BGF,LEU,10,7.35,,178.48,55.35,,120.67 -1BGF,GLU,11,8.54,,176.48,56.54,30.31,116.69 -1BGF,ILE,12,8.74,,179.48,63.85,37.9,122.32 -1BGF,LYS,13,8.46,,176.48,59.25,31.07,119.08 -1BGF,PHE,14,7.41,,177.48,60.2,40.3,116.67 -1BGF,LEU,15,8.32,,175.48,58.39,,122.51 -1BGF,GLU,16,8.55,,176.48,59.18,29.07,116.0 -1BGF,GLN,17,7.22,,,59.12,28.69,117.69 -1BGF,VAL,18,7.79,,,59.08,,119.89 -1BGF,ASP,19,8.2,,177.48,58.51,42.46,117.6 -1BGF,GLN,20,7.69,,178.48,57.82,28.65,113.58 -1BGF,PHE,21,7.82,,178.48,59.89,38.9,117.85 -1BGF,TYR,22,7.67,,179.48,61.29,38.96,118.12 -1BGF,ASP,23,8.39,,178.48,54.54,41.0,123.97 -1BGF,ASP,24,8.13,,178.48,55.94,40.81,116.85 -1BGF,ASN,25,8.33,,181.48,55.99,40.56,116.49 -1BGF,PHE,26,7.86,,,,,116.37 -1BGF,PRO,27,,,176.48,,, -1BGF,MET,28,8.85,,179.48,58.68,32.88,127.05 -1BGF,GLU,29,10.33,,174.48,61.71,29.87,117.48 -1BGF,ILE,30,7.07,,179.48,63.05,36.25,113.8 -1BGF,ARG,31,6.4,,180.48,57.93,,119.48 -1BGF,HIS,32,7.01,,177.48,58.39,,112.48 -1BGF,LEU,33,8.08,,178.48,57.73,42.42,117.99 -1BGF,LEU,34,7.64,,178.48,52.63,40.37,114.83 -1BGF,ALA,35,6.57,,176.48,57.84,18.74,121.11 -1BGF,GLN,36,8.38,,177.48,59.14,28.46,114.27 -1BGF,TRP,37,8.35,,175.48,63.26,28.86,120.08 -1BGF,ILE,38,9.42,,176.48,65.74,37.74,118.42 -1BGF,GLU,39,,,,,, -1BGF,THR,40,,,,,, -1BGF,GLN,41,,,,,, -1BGF,ASP,42,8.08,,179.48,51.36,38.64,120.62 -1BGF,TRP,43,7.33,,176.48,59.3,28.94,123.48 -1BGF,GLU,44,,,,,, -1BGF,VAL,45,,,,,, -1BGF,ALA,46,,,,,, -1BGF,SER,47,7.72,,183.48,61.76,63.46,111.68 -1BGF,ASN,48,7.13,,181.48,52.79,41.21,114.33 -1BGF,ASN,49,7.33,,182.48,53.04,40.67,119.26 -1BGF,GLU,50,9.21,,,60.71,29.66,128.05 -1BGF,THR,51,8.4,,179.48,66.96,68.51,118.64 -1BGF,MET,52,7.88,,177.48,58.68,32.82,121.31 -1BGF,ALA,53,8.85,,176.48,56.17,17.0,119.93 -1BGF,THR,54,8.29,,179.48,67.8,69.05,114.66 -1BGF,ILE,55,7.67,,,64.84,38.02,122.83 -1BGF,LEU,56,8.39,,175.48,58.71,41.34,119.75 -1BGF,LEU,57,8.39,,,58.74,,119.24 -1BGF,GLN,58,8.21,,176.48,59.23,27.98,118.76 -1BGF,ASN,59,8.51,,178.48,,,118.65 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+96,1BGF_,98,MET,,59.614,,,,,,,,,,,,,,,,8.785,,,,,,,,,,,,,,,,,,,,,,,,,,114.921,,,, +97,1BGF_,99,HIS,177.0,57.761,28.066,,,,,,,,,,,,,,,7.639,,,,,,,,,,,,,,,,,,,,,,,,,,112.59,,,, +98,1BGF_,100,VAL,178.0,65.538,29.966,,,,,,,,,,,,,,,7.345,,,,,,,,,,,,,,,,,,,,,,,,,,115.542,,,, +99,1BGF_,101,ALA,175.0,65.516,16.72,,,,,,,,,,,,,,,7.308,,,,,,,,,,,,,,,,,,,,,,,,,,117.742,,,, +100,1BGF_,102,VAL,176.0,65.736,30.866,,,,,,,,,,,,,,,7.919,,,,,,,,,,,,,,,,,,,,,,,,,,117.358,,,, +101,1BGF_,103,VAL,175.0,65.903,30.631,,,,,,,,,,,,,,,7.637,,,,,,,,,,,,,,,,,,,,,,,,,,117.862,,,, +102,1BGF_,104,ILE,176.0,65.895,,,,,,,,,,,,,,,,8.075,,,,,,,,,,,,,,,,,,,,,,,,,,118.09,,,, +103,1BGF_,105,SER,176.0,61.319,62.228,,,,,,,,,,,,,,,8.191,,,,,,,,,,,,,,,,,,,,,,,,,,110.76,,,, +104,1BGF_,106,ASN,,55.501,37.34,,,,,,,,,,,,,,,8.499,,,,,,,,,,,,,,,,,,,,,,,,,,116.956,,,, +105,1BGF_,107,CYS,178.0,63.831,25.438,,,,,,,,,,,,,,,8.333,,,,,,,,,,,,,,,,,,,,,,,,,,118.597,,,, 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+82,1BNEA,87,LEU,,,,,,,,,,,,,,,,,,9.759,5.392,,,,0.287,0.94,,,,,,,,,,0.695,,,,,,,,,,,,,, +83,1BNEA,88,TYR,,,,,,,,,,,,,,,,,,8.579,6.322,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +84,1BNEA,89,SER,,,,,,,,,,,,,,,,,,8.775,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +85,1BNEA,90,SER,,,,,,,,,,,,,,,,,,8.966,4.243,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +86,1BNEA,91,ASP,,,,,,,,,,,,,,,,,,7.26,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +87,1BNEA,92,TRP,,,,,,,,,,,,,,,,,,7.05,4.709,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +88,1BNEA,93,LEU,,,,,,,,,,,,,,,,,,7.534,,,,,0.931,0.976,,,,,,,,,,,,,,,,,,,,,,,, +89,1BNEA,94,ILE,,,,,,,,,,,,,,,,,,8.651,5.208,2.045,,,0.5,,,,,,,,,,,,,,,0.85,,,,,,,,,, +90,1BNEA,95,TYR,,,,,,,,,,,,,,,,,,10.209,5.652,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +91,1BNEA,96,LYS,,,,,,,,,,,,,,,,,,9.452,5.43,,1.77,1.716,,,,,,,,2.24,2.84,,,,,,,,,,,,,,,,, +92,1BNEA,97,THR,,,,,,,,,,,,,,,,,,9.057,,,,,,,,,,,,,,,,,,,,0.72,,,,,,,,,, +93,1BNEA,98,THR,,,,,,,,,,,,,,,,,,8.337,4.323,,,,,,,,,,,,,,,,,,,0.82,,,,,,,,,, +94,1BNEA,100,ALA,,,,,,,,,,,,,,,,,,7.788,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +95,1BNEA,101,TYR,,,,,,,,,,,,,,,,,,7.598,4.575,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +96,1BNEA,102,GLN,,,,,,,,,,,,,,,,,,7.23,3.915,,1.719,1.911,,,,,,,,,,,,,,,,2.586,2.535,,,,,,,,, +97,1BNEA,103,THR,,,,,,,,,,,,,,,,,,7.753,,,,,,,,,,,,,,,,,,,,1.01,,,,,,,,,, +98,1BNEA,104,PHE,,,,,,,,,,,,,,,,,,8.557,5.243,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +99,1BNEA,105,THR,,,,,,,,,,,,,,,,,,9.325,,4.255,,,,,,,,,,,,,,,,,,1.05,,,,,,,,,, +100,1BNEA,106,LYS,,,,,,,,,,,,,,,,,,8.449,4.263,,,,,,,,,,,2.857,2.994,,,,,,,,,,,,,,,,, +101,1BNEA,107,ILE,,,,,,,,,,,,,,,,,,,,,,,0.82,,,,,,,,,,,,,,,0.57,,,,,,,,,, +102,1BNEA,108,ARG,,,,,,,,,,,,,,,,,,8.567,4.374,,1.908,1.846,,,,,,,,,,,,,,,,,,,,,,,,,, diff --git a/train_model/test_targets/1BNZA.csv b/train_model/test_targets/1BNZA.csv index 4281ef4..a6c71d6 100644 --- a/train_model/test_targets/1BNZA.csv +++ b/train_model/test_targets/1BNZA.csv @@ -1,65 +1,63 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1BNZA,MET,1,,,,,, -1BNZA,ALA,2,,4.25,,,, -1BNZA,THR,3,8.58,4.95,,,, -1BNZA,VAL,4,8.9,4.36,,,, -1BNZA,LYS,5,8.48,5.39,,,, -1BNZA,PHE,6,8.68,5.05,,,, -1BNZA,LYS,7,8.72,5.21,,,, -1BNZA,TYR,8,9.0,4.82,,,, -1BNZA,LYS,9,9.15,3.62,,,, -1BNZA,GLY,10,8.49,,,,, -1BNZA,GLU,11,7.89,4.61,,,, -1BNZA,GLU,12,,,,,, -1BNZA,LYS,13,,,,,, -1BNZA,GLU,14,,,,,, -1BNZA,VAL,15,,,,,, -1BNZA,ASP,16,8.67,4.62,,,, -1BNZA,ILE,17,8.38,3.63,,,, -1BNZA,SER,18,8.93,4.25,,,, -1BNZA,LYS,19,8.04,4.56,,,, -1BNZA,ILE,20,7.52,4.16,,,, -1BNZA,LYS,21,7.54,4.5,,,, -1BNZA,LYS,22,,,,,, -1BNZA,VAL,23,8.39,5.28,,,, -1BNZA,TRP,24,9.34,4.96,,,, -1BNZA,ARG,25,8.84,4.95,,,, -1BNZA,VAL,26,8.66,4.25,,,, -1BNZA,GLY,27,8.93,,,,, -1BNZA,LYS,28,,4.43,,,, -1BNZA,MET,29,8.19,5.0,,,, -1BNZA,ILE,30,9.32,4.43,,,, -1BNZA,SER,31,8.77,4.67,,,, -1BNZA,PHE,32,7.59,5.64,,,, -1BNZA,THR,33,9.02,5.64,,,, -1BNZA,TYR,34,8.61,5.51,,,, -1BNZA,ASP,35,8.93,4.76,,,, -1BNZA,GLU,36,8.44,4.52,,,, -1BNZA,GLY,37,8.56,,,,, -1BNZA,GLY,38,8.86,,,,, -1BNZA,GLY,39,9.03,,,,, -1BNZA,LYS,40,7.53,4.15,,,, -1BNZA,THR,41,8.61,4.9,,,, -1BNZA,GLY,42,8.62,,,,, -1BNZA,ARG,43,7.79,5.17,,,, -1BNZA,GLY,44,7.76,,,,, -1BNZA,ALA,45,6.76,5.06,,,, -1BNZA,VAL,46,9.1,4.73,,,, -1BNZA,SER,47,9.1,4.9,,,, -1BNZA,GLU,48,8.78,3.87,,,, -1BNZA,LYS,49,8.12,4.15,,,, -1BNZA,ASP,50,7.57,4.87,,,, -1BNZA,ALA,51,7.47,4.38,,,, -1BNZA,PRO,52,,4.73,,,, -1BNZA,LYS,53,,,,,, -1BNZA,GLU,54,,,,,, -1BNZA,LEU,55,,,,,, -1BNZA,LEU,56,7.28,3.91,,,, -1BNZA,GLN,57,8.21,4.06,,,, -1BNZA,MET,58,7.36,4.1,,,, -1BNZA,LEU,59,7.47,4.07,,,, -1BNZA,GLU,60,7.84,4.23,,,, -1BNZA,LYS,61,7.88,4.32,,,, -1BNZA,GLN,62,8.07,4.34,,,, -1BNZA,LYS,63,7.95,4.19,,,, -1BNZA,LYS,64,,,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1BNZA,1,ALA,,,,,,,,,,,,,,,,,,,4.25,1.458,,,,,,,,,,,,,,,,,,,,,,,,,,,, +1,1BNZA,2,THR,,,,,,,,,,,,,,,,,,8.582,4.953,3.828,,,,,,,,,,,,,,,,,,1.047,,,,,,,,,, +2,1BNZA,3,VAL,,,,,,,,,,,,,,,,,,8.9,4.36,1.675,,,,,,,,,,,,,,,0.663,,,0.579,,,,,,,,,, +3,1BNZA,4,LYS,,,,,,,,,,,,,,,,,,8.485,5.392,,1.83,1.715,,1.623,,,1.623,,,2.874,2.874,,,,,,,1.388,1.252,,,,,,,,, +4,1BNZA,5,PHE,,,,,,,,,,,,,,,,,,8.678,5.055,,3.237,3.164,7.077,7.077,,,,,6.985,6.985,,,,,,,,,,,,,,,,,, +5,1BNZA,6,LYS,,,,,,,,,,,,,,,,,,8.72,5.212,,1.77,1.69,,1.595,,,1.595,,,2.916,2.916,,,,,,,1.386,1.251,,,,,,,,, +6,1BNZA,7,TYR,,,,,,,,,,,,,,,,,,9.0,4.824,,3.195,2.906,7.333,7.333,,,,,6.92,6.92,,,,,,,,,,,,,,,,,, +7,1BNZA,8,LYS,,,,,,,,,,,,,,,,,,9.152,3.618,,1.518,1.518,,1.779,,,1.779,,,2.894,2.894,,,,,,,0.815,0.518,,,,,,,,, +8,1BNZA,9,GLY,,,,,,,,,,,,,,,,,,8.495,3.878,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +9,1BNZA,10,GLU,,,,,,,,,,,,,,,,,,7.887,4.612,,2.037,2.037,,,,,,,,,,,,,,,,2.37,2.282,,,,,,,,, +10,1BNZA,11,GLU,,,,,,,,,,,,,,,,,,8.667,4.518,,1.97,1.832,,,,,,,,,,,,,,,,2.164,2.085,,,,,,,,, +11,1BNZA,12,LEU,,,,,,,,,,,,,,,,,,8.82,4.51,,0.9,0.448,0.86,0.811,,,,,,,,,,1.34,,,,,,,,,,,,,, +12,1BNZA,13,GLN,,,,,,,,,,,,,,,,,,7.921,5.349,,1.832,1.832,,,,,,,,,,7.552,6.843,,,,,2.148,2.148,,,,,,,,, +13,1BNZA,14,VAL,,,,,,,,,,,,,,,,,,8.66,4.32,1.516,,,,,,,,,,,,,,,0.46,,,0.415,,,,,,,,,, +14,1BNZA,15,ASP,,,,,,,,,,,,,,,,,,8.673,4.625,,2.581,2.581,,,,,,,,,,,,,,,,,,,,,,,,,, +15,1BNZA,16,ILE,,,,,,,,,,,,,,,,,,8.38,3.633,1.765,,,0.56,,,,,,,,,,,,,1.065,1.065,0.815,,,,,,,,,, +16,1BNZA,17,SER,,,,,,,,,,,,,,,,,,8.926,4.255,,3.975,3.975,,,,,,,,,,,,,,,,,,,,,,,,,, +17,1BNZA,18,LYS,,,,,,,,,,,,,,,,,,8.042,4.559,,2.037,2.037,,2.437,,,2.437,,,3.073,3.073,,,,,,,1.686,1.5,,,,,,,,, +18,1BNZA,19,ILE,,,,,,,,,,,,,,,,,,7.52,4.16,1.985,,,0.089,,,,,,,,,,,,,1.36,1.06,0.822,,,,,,,,,, +19,1BNZA,20,LYS,,,,,,,,,,,,,,,,,,7.535,4.505,,1.833,1.854,,,,,,,,3.001,3.001,,,,,,,,,,,,,,,,, +20,1BNZA,21,LYS,,,,,,,,,,,,,,,,,,,,,1.94,1.84,,1.697,,,1.697,,,3.013,3.013,,,,,,,1.467,1.467,,,,,,,,, +21,1BNZA,22,VAL,,,,,,,,,,,,,,,,,,8.387,5.275,1.77,,,,,,,,,,,,,,,0.915,,,0.915,,,,,,,,,, +22,1BNZA,23,TRP,,,,,,,,,,,,,,,,,,9.336,4.958,,3.48,3.233,6.998,,,,,,10.1,,7.213,,,,,,,,,6.909,,7.34,6.924,,,,, +23,1BNZA,24,ARG,,,,,,,,,,,,,,,,,,8.835,4.945,,1.858,1.723,,3.318,,,3.213,7.585,,,,,,,,,,1.59,1.515,,,,,,,,, +24,1BNZA,25,VAL,,,,,,,,,,,,,,,,,,8.657,4.249,2.02,,,,,,,,,,,,,,,1.008,,,0.957,,,,,,,,,, +25,1BNZA,26,GLY,,,,,,,,,,,,,,,,,,8.93,3.862,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +26,1BNZA,27,LYS,,,,,,,,,,,,,,,,,,,4.435,,1.757,1.757,,2.18,,,2.18,,,3.033,3.033,,,,,,,2.473,1.49,,,,,,,,, +27,1BNZA,28,MET,,,,,,,,,,,,,,,,,,8.185,5.0,,2.185,1.767,,,,,,,,,,,,,,,,2.615,2.463,,,,,,,,, +28,1BNZA,29,ILE,,,,,,,,,,,,,,,,,,9.325,4.427,2.019,,,,,,,,,,,,,,,,1.23,1.23,0.71,,,,,,,,,, +29,1BNZA,30,SER,,,,,,,,,,,,,,,,,,8.767,4.675,,2.5,2.14,,,,,,,,,,,,,,,,,,,,,,,,,, +30,1BNZA,31,PHE,,,,,,,,,,,,,,,,,,7.587,5.637,,3.2,3.045,6.542,6.542,,,,,6.307,6.307,,,,,,,,,,,5.63,,,,,,, +31,1BNZA,32,THR,,,,,,,,,,,,,,,,,,9.02,5.639,4.329,,,,,,,,,,,,,,,,,,1.39,,,,,,,,,, +32,1BNZA,33,TYR,,,,,,,,,,,,,,,,,,8.614,5.506,,2.882,2.654,6.672,6.672,,,,,6.57,6.57,,,,,,,,,,,,,,,,,, +33,1BNZA,34,ASP,,,,,,,,,,,,,,,,,,8.93,4.76,,2.975,2.691,,,,,,,,,,,,,,,,,,,,,,,,,, +34,1BNZA,35,GLU,,,,,,,,,,,,,,,,,,8.435,4.52,,1.812,1.812,,,,,,,,,,,,,,,,2.407,2.175,,,,,,,,, +35,1BNZA,36,GLY,,,,,,,,,,,,,,,,,,8.562,4.181,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +36,1BNZA,37,GLY,,,,,,,,,,,,,,,,,,8.863,3.915,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +37,1BNZA,38,GLY,,,,,,,,,,,,,,,,,,9.027,3.9325,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +38,1BNZA,39,LYS,,,,,,,,,,,,,,,,,,7.525,4.15,,1.855,1.855,,1.699,,,1.699,,,2.798,2.798,,,,,,,1.473,1.473,,,,,,,,, +39,1BNZA,40,THR,,,,,,,,,,,,,,,,,,8.611,4.899,3.942,,,,,,,,,,,,,,,,,,1.218,,,,,,,,,, +40,1BNZA,41,GLY,,,,,,,,,,,,,,,,,,8.615,3.3765,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +41,1BNZA,42,ARG,,,,,,,,,,,,,,,,,,7.795,5.168,,1.727,1.59,,3.21,,,3.21,7.213,,,,,,,,,,1.53,1.53,,,,,,,,, +42,1BNZA,43,GLY,,,,,,,,,,,,,,,,,,7.765,3.1475,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +43,1BNZA,44,ALA,,,,,,,,,,,,,,,,,,6.765,5.06,1.14,,,,,,,,,,,,,,,,,,,,,,,,,,,, +44,1BNZA,45,VAL,,,,,,,,,,,,,,,,,,9.102,4.73,2.17,,,,,,,,,,,,,,,1.065,,,0.99,,,,,,,,,, +45,1BNZA,46,SER,,,,,,,,,,,,,,,,,,9.1,4.898,,4.182,4.005,,,,,,,,,,,,,,,,,,,,,,,,,, +46,1BNZA,47,GLU,,,,,,,,,,,,,,,,,,8.783,3.865,,2.039,2.039,,,,,,,,,,,,,,,,2.358,2.207,,,,,,,,, +47,1BNZA,48,LYS,,,,,,,,,,,,,,,,,,8.116,4.15,,1.83,1.83,,1.715,,,1.715,,,3.043,3.043,,,,,,,1.468,1.468,,,,,,,,, +48,1BNZA,49,ASP,,,,,,,,,,,,,,,,,,7.57,4.87,,3.008,2.62,,,,,,,,,,,,,,,,,,,,,,,,,, +49,1BNZA,50,ALA,,,,,,,,,,,,,,,,,,7.472,4.382,1.325,,,,,,,,,,,,,,,,,,,,,,,,,,,, +50,1BNZA,51,PRO,,,,,,,,,,,,,,,,,,,4.728,,2.584,2.078,,4.255,,,3.414,,,,,,,,,,,2.28,1.88,,,,,,,,, +51,1BNZA,52,LYS,,,,,,,,,,,,,,,,,,9.132,3.902,,1.917,1.795,,,,,,,,2.999,2.999,,,,,,,1.447,,,,,,,,,, +52,1BNZA,53,LYS,,,,,,,,,,,,,,,,,,9.845,3.935,,1.875,1.745,,,,,,,,,,,,,,,,2.5,2.264,,,,,,,,, +53,1BNZA,54,LEU,,,,,,,,,,,,,,,,,,7.362,4.159,,1.885,1.042,0.632,0.592,,,,,,,,,,1.437,,,,,,,,,,,,,, +54,1BNZA,55,LEU,,,,,,,,,,,,,,,,,,7.275,3.914,,1.9,1.9,0.937,0.79,,,,,,,,,,1.562,,,,,,,,,,,,,, +55,1BNZA,56,GLN,,,,,,,,,,,,,,,,,,8.215,4.06,,2.072,2.072,,,,,,,,,,7.482,6.837,,,,,2.492,2.41,,,,,,,,, +56,1BNZA,57,MET,,,,,,,,,,,,,,,,,,7.363,4.104,,2.203,2.203,,,,,,,,,,,,,,,,2.854,2.472,,,,,,,,, +57,1BNZA,58,LEU,,,,,,,,,,,,,,,,,,7.467,4.066,,1.84,1.73,0.945,0.904,,,,,,,,,,1.648,,,,,,,,,,,,,, +58,1BNZA,59,GLU,,,,,,,,,,,,,,,,,,7.837,4.228,,2.093,2.093,,,,,,,,,,,,,,,,2.421,2.421,,,,,,,,, +59,1BNZA,60,LYS,,,,,,,,,,,,,,,,,,7.882,4.323,,1.942,1.853,,1.716,,,1.716,,,3.027,3.027,,,,,,,1.535,1.535,,,,,,,,, +60,1BNZA,61,GLN,,,,,,,,,,,,,,,,,,8.074,4.34,,2.274,2.079,,,,,,,,,,7.63,7.043,,,,,2.516,2.516,,,,,,,,, +61,1BNZA,62,LYS,,,,,,,,,,,,,,,,,,7.946,4.191,,1.784,1.784,,1.753,,,1.753,,,3.046,3.046,,,,,,,1.465,1.465,,,,,,,,, diff --git a/train_model/test_targets/1BRJA.csv b/train_model/test_targets/1BRJA.csv index ab36873..87d003d 100644 --- a/train_model/test_targets/1BRJA.csv +++ b/train_model/test_targets/1BRJA.csv @@ -1,108 +1,111 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1BRJA,ILE,4,7.89,4.31,,,, -1BRJA,ASN,5,8.12,5.09,,,, -1BRJA,THR,6,7.96,4.66,,,, -1BRJA,PHE,7,8.97,4.13,,,, -1BRJA,ASP,8,8.71,4.46,,,, -1BRJA,GLY,9,8.0,,,,, -1BRJA,VAL,10,8.96,3.63,,,, -1BRJA,ALA,11,8.37,4.09,,,, -1BRJA,ASP,12,8.2,4.5,,,, -1BRJA,TYR,13,8.14,4.15,,,, -1BRJA,LEU,14,9.18,4.0,,,, -1BRJA,GLN,15,8.09,3.84,,,, -1BRJA,THR,16,7.65,3.61,,,, -1BRJA,TYR,17,8.47,4.28,,,, -1BRJA,HIS,18,8.12,3.64,,,, -1BRJA,LYS,19,7.5,4.54,,,, -1BRJA,LEU,20,8.34,4.35,,,, -1BRJA,PRO,21,,4.05,,,, -1BRJA,ASP,22,8.56,4.54,,,, -1BRJA,ASN,23,8.49,4.56,,,, -1BRJA,TYR,24,7.4,5.36,,,, -1BRJA,ILE,25,9.08,4.92,,,, -1BRJA,THR,26,8.32,4.46,,,, -1BRJA,LYS,27,10.2,3.98,,,, -1BRJA,SER,28,9.09,4.4,,,, -1BRJA,GLU,29,7.73,4.14,,,, -1BRJA,ALA,30,8.79,3.93,,,, -1BRJA,GLN,31,9.29,4.67,,,, -1BRJA,ALA,32,7.97,4.32,,,, -1BRJA,LEU,33,7.47,4.45,,,, -1BRJA,GLY,34,7.81,,,,, -1BRJA,TRP,35,8.34,4.71,,,, -1BRJA,VAL,36,8.77,3.66,,,, -1BRJA,ALA,37,7.95,3.81,,,, -1BRJA,SER,38,7.23,4.72,,,, -1BRJA,LYS,39,7.84,4.55,,,, -1BRJA,GLY,40,7.7,,,,, -1BRJA,ASN,41,7.58,4.9,,,, -1BRJA,LEU,42,8.21,3.98,,,, -1BRJA,ALA,43,8.18,4.22,,,, -1BRJA,ASP,44,7.34,4.55,,,, -1BRJA,VAL,45,7.3,4.49,,,, -1BRJA,ALA,46,8.48,4.75,,,, -1BRJA,PRO,47,,4.43,,,, -1BRJA,GLY,48,8.64,,,,, -1BRJA,LYS,49,7.9,5.2,,,, -1BRJA,SER,50,8.1,4.51,,,, -1BRJA,ILE,51,8.5,4.94,,,, -1BRJA,GLY,52,9.23,,,,, -1BRJA,GLY,53,9.73,,,,, -1BRJA,ASP,54,8.57,4.92,,,, -1BRJA,ILE,55,8.31,4.31,,,, -1BRJA,PHE,56,9.14,4.93,,,, -1BRJA,SER,57,8.56,3.96,,,, -1BRJA,ASN,58,6.38,4.05,,,, -1BRJA,ARG,59,7.85,3.9,,,, -1BRJA,GLU,60,8.2,4.31,,,, -1BRJA,GLY,61,7.63,,,,, -1BRJA,LYS,62,7.91,4.0,,,, -1BRJA,LEU,63,7.54,3.92,,,, -1BRJA,PRO,64,,4.35,,,, -1BRJA,GLY,65,8.73,,,,, -1BRJA,LYS,66,8.21,4.37,,,, -1BRJA,SER,67,8.75,4.29,,,, -1BRJA,GLY,68,8.93,,,,, -1BRJA,ARG,69,8.08,4.23,,,, 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+99,1BRJA,100,THR,,,,,,,,,,,,,,,,,,9.12,5.28,4.77,,,,,,,,,,,,,,,,,,1.15,,,,,,,,,, +100,1BRJA,101,ASP,,,,,,,,,,,,,,,,,,8.45,4.92,,3.01,3.01,,,,,,,,,,,,,,,,,,,,,,,,,, +101,1BRJA,102,HIS,,,,,,,,,,,,,,,,,,8.87,3.26,,3.88,2.97,,7.12,,,,,8.78,,,,,,,,,,,,,,,,,,, +102,1BRJA,103,TYR,,,,,,,,,,,,,,,,,,7.39,3.39,,3.6,3.6,6.54,6.54,,,,,6.76,6.76,,,,,,,,,,,,,,,,,, +103,1BRJA,104,GLN,,,,,,,,,,,,,,,,,,7.33,4.2,,2.03,2.03,,,,,,,,,,,,,,,,,,,,,,,,,, +104,1BRJA,105,THR,,,,,,,,,,,,,,,,,,9.84,4.62,4.12,,,,,,,,,,,,,,,,,,1.29,,,,,,,,,, +105,1BRJA,106,PHE,,,,,,,,,,,,,,,,,,8.67,5.8,,2.97,2.74,6.96,6.96,,,,,6.84,6.84,,,,,,,,,,,7.22,,,,,,, +106,1BRJA,107,THR,,,,,,,,,,,,,,,,,,9.13,4.74,3.81,,,,,,,,,,,,,,,,,,1.2,,,,,,,,,, +107,1BRJA,108,LYS,,,,,,,,,,,,,,,,,,8.94,3.22,,2.04,1.67,,,,,,,,,,,,,,,,,,,,,,,,,, +108,1BRJA,109,ILE,,,,,,,,,,,,,,,,,,8.99,4.5,1.91,,,,,,,,,,,,,,,,,,0.82,,,,,,,,,, +109,1BRJA,110,ARG,,,,,,,,,,,,,,,,,,8.22,4.36,,1.9,1.51,,,,,,,,,,,,,,,,,,,,,,,,,, diff --git a/train_model/test_targets/1BWOB.csv b/train_model/test_targets/1BWOB.csv index c97f68f..7920c6c 100644 --- a/train_model/test_targets/1BWOB.csv +++ b/train_model/test_targets/1BWOB.csv @@ -1,91 +1,91 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1BWOB,ILE,1,7.13,4.006666666666667,,,, -1BWOB,ASP,2,8.503333333333332,4.866666666666667,,,, -1BWOB,CYS,3,8.916666666666666,4.746666666666667,,,, -1BWOB,GLY,4,8.856666666666667,,,,, -1BWOB,HIS,5,8.013333333333334,4.566666666666667,,,, -1BWOB,VAL,6,7.866666666666666,3.3833333333333333,,,, -1BWOB,ASP,7,8.623333333333333,4.136666666666667,,,, -1BWOB,SER,8,7.553333333333334,4.14,,,, -1BWOB,LEU,9,7.6499999999999995,4.1933333333333325,,,, -1BWOB,VAL,10,7.486666666666667,4.63,,,, -1BWOB,ARG,11,7.919999999999999,4.239999999999999,,,, -1BWOB,PRO,12,,4.6499999999999995,,,, -1BWOB,CYS,13,8.763333333333334,4.786666666666666,,,, -1BWOB,LEU,14,8.24,4.003333333333333,,,, -1BWOB,SER,15,8.65,4.233333333333333,,,, -1BWOB,TYR,16,7.3,4.64,,,, -1BWOB,VAL,17,7.983333333333333,3.74,,,, -1BWOB,GLN,18,7.603333333333333,4.693333333333334,,,, -1BWOB,GLY,19,7.733333333333334,,,,, -1BWOB,GLY,20,8.33,,,,, -1BWOB,PRO,21,,4.72,,,, -1BWOB,GLY,22,8.173333333333334,,,,, -1BWOB,PRO,23,,3.82,,,, -1BWOB,SER,24,8.973333333333334,4.430000000000001,,,, -1BWOB,GLY,25,9.03,,,,, -1BWOB,GLN,26,8.363333333333332,4.1933333333333325,,,, -1BWOB,CYS,27,7.989999999999999,4.36,,,, -1BWOB,CYS,28,8.223333333333334,4.72,,,, -1BWOB,ASP,29,8.896666666666667,4.44,,,, -1BWOB,GLY,30,8.026666666666666,,,,, -1BWOB,VAL,31,8.299999999999999,3.776666666666666,,,, -1BWOB,LYS,32,8.48,3.936666666666667,,,, -1BWOB,ASN,33,8.266666666666666,4.55,,,, -1BWOB,LEU,34,8.556666666666667,3.89,,,, -1BWOB,HIS,35,8.290000000000001,4.323333333333333,,,, -1BWOB,ASN,36,7.933333333333334,4.4,,,, -1BWOB,GLN,37,7.963333333333334,4.31,,,, -1BWOB,ALA,38,7.95,4.63,,,, -1BWOB,ARG,39,8.283333333333333,4.39,,,, -1BWOB,SER,40,8.793333333333333,4.556666666666666,,,, -1BWOB,GLN,41,9.14,3.8733333333333335,,,, -1BWOB,SER,42,8.546666666666667,4.19,,,, -1BWOB,ASP,43,7.863333333333333,4.526666666666666,,,, -1BWOB,ARG,44,8.65,3.9766666666666666,,,, -1BWOB,GLN,45,8.26,3.7966666666666664,,,, -1BWOB,SER,46,8.146666666666667,4.336666666666667,,,, -1BWOB,ALA,47,8.683333333333334,3.7533333333333334,,,, -1BWOB,CYS,48,7.9799999999999995,3.58,,,, -1BWOB,ASN,49,8.263333333333334,4.493333333333333,,,, -1BWOB,CYS,50,8.66,4.586666666666667,,,, -1BWOB,LEU,51,8.383333333333335,4.016666666666667,,,, -1BWOB,LYS,52,8.373333333333333,4.243333333333333,,,, -1BWOB,GLY,53,7.843333333333334,,,,, -1BWOB,ILE,54,7.783333333333332,3.736666666666667,,,, -1BWOB,ALA,55,8.133333333333333,3.9499999999999997,,,, -1BWOB,ARG,56,7.72,3.976666666666667,,,, -1BWOB,GLY,57,7.533333333333334,,,,, -1BWOB,ILE,58,7.25,4.156666666666667,,,, -1BWOB,HIS,59,8.730000000000002,4.6066666666666665,,,, -1BWOB,ASN,60,8.643333333333333,4.5,,,, -1BWOB,LEU,61,7.59,3.86,,,, -1BWOB,ASN,62,9.023333333333333,4.793333333333333,,,, -1BWOB,GLU,63,8.683333333333335,3.9433333333333334,,,, -1BWOB,ASP,64,8.073333333333332,4.39,,,, -1BWOB,ASN,65,8.21,4.153333333333333,,,, -1BWOB,ALA,66,8.263333333333334,3.8766666666666665,,,, -1BWOB,ARG,67,8.626666666666667,4.086666666666667,,,, -1BWOB,SER,68,7.713333333333334,4.516666666666667,,,, -1BWOB,ILE,69,7.413333333333333,3.81,,,, -1BWOB,PRO,70,,4.336666666666667,,,, -1BWOB,PRO,71,,4.43,,,, -1BWOB,LYS,72,8.223333333333333,4.156666666666667,,,, -1BWOB,CYS,73,8.273333333333333,4.863333333333333,,,, -1BWOB,GLY,74,7.956666666666667,,,,, -1BWOB,VAL,75,8.06,4.173333333333333,,,, -1BWOB,ASN,76,8.523333333333335,4.636666666666667,,,, -1BWOB,LEU,77,7.783333333333332,4.53,,,, -1BWOB,PRO,78,,4.6499999999999995,,,, -1BWOB,TYR,79,6.656666666666666,4.706666666666667,,,, -1BWOB,THR,80,7.239999999999999,4.426666666666667,,,, -1BWOB,ILE,81,8.22,3.78,,,, -1BWOB,SER,82,6.946666666666666,4.556666666666666,,,, -1BWOB,LEU,83,9.076666666666666,4.38,,,, -1BWOB,ASN,84,8.520000000000001,4.88,,,, -1BWOB,ILE,85,7.286666666666666,4.153333333333333,,,, -1BWOB,ASP,86,8.37,4.829999999999999,,,, -1BWOB,CYS,87,8.646666666666667,4.6866666666666665,,,, -1BWOB,SER,88,8.593333333333332,4.363333333333333,,,, -1BWOB,ARG,89,7.423333333333335,4.62,,,, -1BWOB,VAL,90,6.813333333333333,4.266666666666667,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1BWOB,1,ILE,,,,,,,,,,,,,,,,,,,3.98,1.83,,,0.79,,,,,,,,,,,,,1.28,1.65,0.85,,,,,,,,,, +1,1BWOB,2,ASP,,,,,,,,,,,,,,,,,,8.49,4.86,,2.76,2.82,,,,,,,,,,,,,,,,,,,,,,,,,, +2,1BWOB,3,CYS,,,,,,,,,,,,,,,,,,9.24,4.63,,2.95,3.32,,,,,,,,,,,,,,,,,,,,,,,,,, +3,1BWOB,4,GLY,,,,,,,,,,,,,,,,,,8.85,3.94,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +4,1BWOB,5,HIS,,,,,,,,,,,,,,,,,,8.04,4.54,,3.35,3.41,,7.13,,,,,8.61,,,,,,,,,,,,,,,,,,, +5,1BWOB,6,VAL,,,,,,,,,,,,,,,,,,7.84,3.37,2.26,,,,,,,,,,,,,,,0.91,,,1.04,,,,,,,,,, +6,1BWOB,7,ASP,,,,,,,,,,,,,,,,,,8.59,4.13,,2.8,2.8,,,,,,,,,,,,,,,,,,,,,,,,,, +7,1BWOB,8,SER,,,,,,,,,,,,,,,,,,7.6,4.12,,4.02,4.02,,,,,,,,,,,,,,,,,,,,,,,,,, +8,1BWOB,9,LEU,,,,,,,,,,,,,,,,,,7.63,4.18,,2.07,1.44,0.7,0.93,,,,,,,,,,1.68,,,,,,,,,,,,,, +9,1BWOB,10,VAL,,,,,,,,,,,,,,,,,,7.44,4.61,2.29,,,,,,,,,,,,,,,0.89,,,0.85,,,,,,,,,, +10,1BWOB,11,ARG,,,,,,,,,,,,,,,,,,7.92,4.22,,1.97,2.21,,3.21,,,3.28,7.6,,,,,,,,,,1.76,1.76,,,,,,,,, +11,1BWOB,12,PRO,,,,,,,,,,,,,,,,,,,4.67,,1.29,2.51,,3.56,,,3.74,,,,,,,,,,,1.96,1.96,,,,,,,,, +12,1BWOB,13,CYS,,,,,,,,,,,,,,,,,,8.73,4.78,,3.23,3.32,,,,,,,,,,,,,,,,,,,,,,,,,, +13,1BWOB,14,LEU,,,,,,,,,,,,,,,,,,8.24,3.99,,1.97,1.97,0.78,0.94,,,,,,,,,,1.57,,,,,,,,,,,,,, +14,1BWOB,15,SER,,,,,,,,,,,,,,,,,,8.63,4.22,,3.96,4.04,,,,,,,,,,,,,,,,,,,,,,,,,, +15,1BWOB,16,TYR,,,,,,,,,,,,,,,,,,7.3,4.62,,3.1,3.48,7.03,7.03,,,,,6.62,6.62,,,,,,,,,,,,,,,,,, +16,1BWOB,17,VAL,,,,,,,,,,,,,,,,,,8.01,3.72,2.4,,,,,,,,,,,,,,,0.97,,,1.05,,,,,,,,,, +17,1BWOB,18,GLN,,,,,,,,,,,,,,,,,,7.59,4.7,,2.06,2.06,,,,,,,,,,6.81,7.18,,,,,2.31,2.43,,,,,,,,, +18,1BWOB,19,GLY,,,,,,,,,,,,,,,,,,7.72,4.015,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +19,1BWOB,20,GLY,,,,,,,,,,,,,,,,,,8.33,4.115,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +20,1BWOB,21,PRO,,,,,,,,,,,,,,,,,,,4.7,,1.9,2.33,,3.64,,,3.64,,,,,,,,,,,2.04,2.04,,,,,,,,, +21,1BWOB,22,GLY,,,,,,,,,,,,,,,,,,8.16,3.56,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +22,1BWOB,23,PRO,,,,,,,,,,,,,,,,,,,3.82,,1.81,1.81,,2.81,,,3.33,,,,,,,,,,,1.52,1.75,,,,,,,,, +23,1BWOB,24,SER,,,,,,,,,,,,,,,,,,8.94,4.41,,4.15,4.15,,,,,,,,,,,,5.67,,,,,,,,,,,,,, +24,1BWOB,25,GLY,,,,,,,,,,,,,,,,,,9.01,3.86,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +25,1BWOB,26,GLN,,,,,,,,,,,,,,,,,,8.35,4.18,,2.05,2.05,,,,,,,,,,7.56,6.64,,,,,2.57,2.57,,,,,,,,, +26,1BWOB,27,CYS,,,,,,,,,,,,,,,,,,7.97,4.34,,2.85,3.33,,,,,,,,,,,,,,,,,,,,,,,,,, +27,1BWOB,28,CYS,,,,,,,,,,,,,,,,,,8.21,4.7,,2.86,3.1,,,,,,,,,,,,,,,,,,,,,,,,,, +28,1BWOB,29,ASP,,,,,,,,,,,,,,,,,,8.89,4.42,,2.67,2.75,,,,,,,,,,,,,,,,,,,,,,,,,, +29,1BWOB,30,GLY,,,,,,,,,,,,,,,,,,8.02,4.12,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +30,1BWOB,31,VAL,,,,,,,,,,,,,,,,,,8.28,3.73,2.22,,,,,,,,,,,,,,,0.91,,,1.1,,,,,,,,,, +31,1BWOB,32,LYS,,,,,,,,,,,,,,,,,,8.48,3.91,,1.55,1.7,,1.94,,,1.94,,,2.93,2.93,,,,,,,1.34,1.34,,,,,,,,, +32,1BWOB,33,ASN,,,,,,,,,,,,,,,,,,8.28,4.53,,2.76,3.05,,,6.96,7.22,,,,,,,,,,,,,,,,,,,,,, +33,1BWOB,34,LEU,,,,,,,,,,,,,,,,,,8.55,3.89,,2.12,2.12,0.93,0.93,,,,,,,,,,1.56,,,,,,,,,,,,,, +34,1BWOB,35,HIS,,,,,,,,,,,,,,,,,,8.27,4.31,,3.05,3.37,,7.22,,,,,8.48,,,,,,,,,,,,,,,,,,, +35,1BWOB,36,ASN,,,,,,,,,,,,,,,,,,7.98,4.4,,2.93,3.0,,,6.94,7.72,,,,,,,,,,,,,,,,,,,,,, +36,1BWOB,37,GLN,,,,,,,,,,,,,,,,,,7.95,4.29,,1.97,2.17,,,,,,,,,,6.89,7.38,,,,,2.46,2.61,,,,,,,,, +37,1BWOB,38,ALA,,,,,,,,,,,,,,,,,,7.87,4.59,1.15,,,,,,,,,,,,,,,,,,,,,,,,,,,, +38,1BWOB,39,ARG,,,,,,,,,,,,,,,,,,8.25,4.37,,1.78,1.87,,3.2,,,3.2,7.04,,,,,,,,,,1.52,1.59,,,,,,,,, +39,1BWOB,40,SER,,,,,,,,,,,,,,,,,,8.78,4.55,,4.05,4.29,,,,,,,,,,,,,,,,,,,,,,,,,, +40,1BWOB,41,GLN,,,,,,,,,,,,,,,,,,9.12,3.86,,2.16,2.16,,,,,,,,,,6.84,7.78,,,,,2.31,2.5,,,,,,,,, +41,1BWOB,42,SER,,,,,,,,,,,,,,,,,,8.52,4.17,,3.86,3.9,,,,,,,,,,,,,,,,,,,,,,,,,, +42,1BWOB,43,ASP,,,,,,,,,,,,,,,,,,7.85,4.5,,2.42,2.85,,,,,,,,,,,,,,,,,,,,,,,,,, +43,1BWOB,44,ARG,,,,,,,,,,,,,,,,,,8.59,3.93,,1.92,2.05,,3.19,,,3.43,8.43,,,,,,,,,,1.59,1.7,,,,,,,,, +44,1BWOB,45,GLN,,,,,,,,,,,,,,,,,,8.3,3.83,,2.0,2.14,,,,,,,,,,6.96,7.68,,,,,2.56,2.56,,,,,,,,, +45,1BWOB,46,SER,,,,,,,,,,,,,,,,,,8.16,4.33,,3.99,4.11,,,,,,,,,,,,,,,,,,,,,,,,,, +46,1BWOB,47,ALA,,,,,,,,,,,,,,,,,,8.65,3.76,1.4,,,,,,,,,,,,,,,,,,,,,,,,,,,, +47,1BWOB,48,CYS,,,,,,,,,,,,,,,,,,8.0,,,2.69,,,,,,,,,,,,,,,,,,,,,,,,,,, +48,1BWOB,49,ASN,,,,,,,,,,,,,,,,,,8.27,4.48,,2.76,2.88,,,7.12,7.29,,,,,,,,,,,,,,,,,,,,,, +49,1BWOB,50,CYS,,,,,,,,,,,,,,,,,,8.66,4.56,,3.21,2.99,,,,,,,,,,,,,,,,,,,,,,,,,, +50,1BWOB,51,LEU,,,,,,,,,,,,,,,,,,8.39,3.99,,1.84,2.09,0.71,0.78,,,,,,,,,,1.56,,,,,,,,,,,,,, +51,1BWOB,52,LYS,,,,,,,,,,,,,,,,,,8.38,4.17,,1.96,2.05,,1.9,,,1.9,,,3.12,3.12,,,,,,,1.38,1.85,,,,,,,,, +52,1BWOB,53,GLY,,,,,,,,,,,,,,,,,,7.81,3.885,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +53,1BWOB,54,ILE,,,,,,,,,,,,,,,,,,7.81,3.73,1.9,,,0.77,,,,,,,,,,,,,1.11,1.76,0.83,,,,,,,,,, +54,1BWOB,55,ALA,,,,,,,,,,,,,,,,,,8.12,4.47,1.4,,,,,,,,,,,,,,,,,,,,,,,,,,,, +55,1BWOB,56,ARG,,,,,,,,,,,,,,,,,,7.68,3.99,,1.94,1.94,,3.25,,,3.25,7.29,,,,,,,,,,1.75,1.75,,,,,,,,, +56,1BWOB,57,GLY,,,,,,,,,,,,,,,,,,7.54,4.015,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +57,1BWOB,58,ILE,,,,,,,,,,,,,,,,,,7.25,4.13,1.95,,,0.71,,,,,,,,,,,,,1.14,1.65,0.78,,,,,,,,,, +58,1BWOB,59,HIS,,,,,,,,,,,,,,,,,,8.71,4.58,,3.2,3.2,,7.32,,,,,8.59,,,,,,,,,,,,,,,,,,, +59,1BWOB,60,ASN,,,,,,,,,,,,,,,,,,8.63,4.48,,2.79,2.87,,,6.78,7.5,,,,,,,,,,,,,,,,,,,,,, +60,1BWOB,61,LEU,,,,,,,,,,,,,,,,,,7.54,3.84,,1.49,1.73,0.78,0.87,,,,,,,,,,1.39,,,,,,,,,,,,,, +61,1BWOB,62,ASN,,,,,,,,,,,,,,,,,,8.99,4.78,,2.48,2.82,,,7.47,6.85,,,,,,,,,,,,,,,,,,,,,, +62,1BWOB,63,GLU,,,,,,,,,,,,,,,,,,8.71,3.87,,2.08,1.99,,,,,,,,,,,,,,,,2.27,2.34,,,,,,,,, +63,1BWOB,64,ASP,,,,,,,,,,,,,,,,,,8.06,4.37,,2.67,2.79,,,,,,,,,,,,,,,,,,,,,,,,,, +64,1BWOB,65,ASN,,,,,,,,,,,,,,,,,,8.19,4.14,,1.1,2.41,,,6.78,6.93,,,,,,,,,,,,,,,,,,,,,, +65,1BWOB,66,ALA,,,,,,,,,,,,,,,,,,8.15,3.87,0.98,,,,,,,,,,,,,,,,,,,,,,,,,,,, +66,1BWOB,67,ARG,,,,,,,,,,,,,,,,,,8.38,4.06,,1.95,2.06,,3.24,,,3.24,7.38,,,,,,,,,,1.86,1.75,,,,,,,,, +67,1BWOB,68,SER,,,,,,,,,,,,,,,,,,7.7,4.49,,4.08,4.33,,,,,,,,,,,,,,,,,,,,,,,,,, +68,1BWOB,69,ILE,,,,,,,,,,,,,,,,,,7.38,3.79,2.17,,,1.11,,,,,,,,,,,,,0.99,2.5,0.98,,,,,,,,,, +69,1BWOB,70,PRO,,,,,,,,,,,,,,,,,,,4.29,,2.16,2.16,,3.75,,,3.75,,,,,,,,,,,1.74,2.31,,,,,,,,, +70,1BWOB,71,PRO,,,,,,,,,,,,,,,,,,,4.39,,1.98,2.27,,3.58,,,3.65,,,,,,,,,,,2.15,2.25,,,,,,,,, +71,1BWOB,72,LYS,,,,,,,,,,,,,,,,,,8.13,4.13,,1.93,1.93,,1.64,,,1.64,,,3.04,3.1,,,,,,,1.5,1.75,,,,,,,,, +72,1BWOB,73,CYS,,,,,,,,,,,,,,,,,,8.24,4.85,,2.82,2.98,,,,,,,,,,,,,,,,,,,,,,,,,, +73,1BWOB,74,GLY,,,,,,,,,,,,,,,,,,7.91,3.8899999999999997,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +74,1BWOB,75,VAL,,,,,,,,,,,,,,,,,,8.12,4.08,1.54,,,,,,,,,,,,,,,0.55,,,0.66,,,,,,,,,, +75,1BWOB,76,ASN,,,,,,,,,,,,,,,,,,8.47,4.59,,2.57,2.74,,,6.8,7.45,,,,,,,,,,,,,,,,,,,,,, +76,1BWOB,77,LEU,,,,,,,,,,,,,,,,,,8.81,4.56,,1.06,1.06,0.65,0.78,,,,,,,,,,,,,,,,,,,,,,,, +77,1BWOB,78,PRO,,,,,,,,,,,,,,,,,,,4.63,,2.22,2.16,,3.37,,,3.87,,,,,,,,,,,1.93,2.32,,,,,,,,, +78,1BWOB,79,TYR,,,,,,,,,,,,,,,,,,6.63,4.74,,3.08,3.08,6.74,6.74,,,,,6.63,6.63,,,,,,,,,,,,,,,,,, +79,1BWOB,80,THR,,,,,,,,,,,,,,,,,,8.12,4.62,4.33,,,,,,,,,,,,,,,,,,1.32,,,,,,,,,, +80,1BWOB,81,ILE,,,,,,,,,,,,,,,,,,8.68,3.85,,,,0.84,,,,,,,,,,,,,,,,,,,,,,,,, +81,1BWOB,82,SER,,,,,,,,,,,,,,,,,,6.98,4.55,,3.92,3.92,,,,,,,,,,,,,,,,,,,,,,,,,, +82,1BWOB,83,LEU,,,,,,,,,,,,,,,,,,9.03,4.3,,1.6,1.67,0.85,0.92,,,,,,,,,,1.61,,,,,,,,,,,,,, +83,1BWOB,84,ASN,,,,,,,,,,,,,,,,,,8.28,4.86,,2.56,2.88,,,6.86,7.52,,,,,,,,,,,,,,,,,,,,,, +84,1BWOB,85,ILE,,,,,,,,,,,,,,,,,,7.2,4.08,1.83,,,0.78,,,,,,,,,,,,,1.11,1.43,0.89,,,,,,,,,, +85,1BWOB,86,ASP,,,,,,,,,,,,,,,,,,8.31,4.77,,2.57,2.88,,,,,,,,,,,,,,,,,,,,,,,,,, +86,1BWOB,87,CYS,,,,,,,,,,,,,,,,,,8.6,4.66,,2.86,3.31,,,,,,,,,,,,,,,,,,,,,,,,,, +87,1BWOB,88,SER,,,,,,,,,,,,,,,,,,8.6,4.33,,3.92,4.03,,,,,,,,,,,,,,,,,,,,,,,,,, +88,1BWOB,89,ARG,,,,,,,,,,,,,,,,,,7.47,4.58,,1.66,2.14,,3.18,,,3.18,7.12,,,,,,,,,,1.52,1.65,,,,,,,,, +89,1BWOB,90,VAL,,,,,,,,,,,,,,,,,,6.76,4.2,2.33,,,,,,,,,,,,,,,0.9,,,0.9,,,,,,,,,, diff --git a/train_model/test_targets/1C8CA.csv b/train_model/test_targets/1C8CA.csv index 5c37e85..539f708 100644 --- a/train_model/test_targets/1C8CA.csv +++ b/train_model/test_targets/1C8CA.csv @@ -1,65 +1,63 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1C8CA,MET,1,,,,,, -1C8CA,ALA,2,,4.25,,,, -1C8CA,THR,3,8.49,5.03,,,, -1C8CA,VAL,4,8.78,4.12,,,, -1C8CA,LYS,5,8.14,4.69,,,, -1C8CA,PHE,6,8.52,4.79,,,, -1C8CA,LYS,7,9.03,5.33,,,, -1C8CA,TYR,8,8.84,4.71,,,, -1C8CA,LYS,9,9.16,3.7,,,, -1C8CA,GLY,10,8.56,,,,, -1C8CA,GLU,11,7.98,4.71,,,, -1C8CA,GLU,12,8.9,5.27,,,, -1C8CA,LYS,13,9.03,4.62,,,, -1C8CA,GLN,14,8.65,4.85,,,, -1C8CA,VAL,15,8.93,4.12,,,, -1C8CA,ASP,16,8.74,4.63,,,, -1C8CA,ILE,17,8.38,3.77,,,, -1C8CA,SER,18,8.91,4.29,,,, -1C8CA,LYS,19,8.12,4.57,,,, -1C8CA,ILE,20,7.5,4.04,,,, -1C8CA,LYS,21,9.07,4.52,,,, -1C8CA,LYS,22,7.53,4.75,,,, -1C8CA,VAL,23,8.4,5.43,,,, -1C8CA,TRP,24,9.23,4.96,,,, -1C8CA,ARG,25,8.85,4.94,,,, -1C8CA,VAL,26,8.68,4.26,,,, -1C8CA,GLY,27,9.18,,,,, -1C8CA,LYS,28,8.93,4.46,,,, -1C8CA,MET,29,8.17,5.04,,,, -1C8CA,ILE,30,9.29,4.47,,,, -1C8CA,SER,31,,,,,, -1C8CA,PHE,32,8.52,4.79,,,, -1C8CA,THR,33,,,,,, -1C8CA,TYR,34,8.21,5.34,,,, -1C8CA,ASP,35,8.87,4.79,,,, -1C8CA,GLU,36,8.53,4.56,,,, -1C8CA,GLY,37,8.56,,,,, -1C8CA,GLY,38,8.87,,,,, -1C8CA,GLY,39,9.02,,,,, -1C8CA,LYS,40,7.54,4.48,,,, -1C8CA,THR,41,8.62,4.88,,,, -1C8CA,GLY,42,8.71,,,,, -1C8CA,ARG,43,7.66,5.08,,,, -1C8CA,GLY,44,8.13,,,,, -1C8CA,ALA,45,8.41,5.79,,,, -1C8CA,VAL,46,9.38,4.71,,,, -1C8CA,SER,47,9.03,4.91,,,, -1C8CA,GLU,48,8.77,3.86,,,, -1C8CA,LYS,49,8.08,4.14,,,, -1C8CA,ASP,50,7.53,4.74,,,, -1C8CA,ALA,51,7.45,4.32,,,, -1C8CA,PRO,52,,4.72,,,, -1C8CA,LYS,53,9.11,3.92,,,, -1C8CA,GLU,54,9.85,3.98,,,, -1C8CA,LEU,55,7.43,4.31,,,, -1C8CA,LEU,56,7.36,3.96,,,, -1C8CA,GLN,57,8.27,4.09,,,, -1C8CA,MET,58,7.44,4.14,,,, -1C8CA,LEU,59,,,,,, -1C8CA,ALA,60,,,,,, -1C8CA,LYS,61,,,,,, -1C8CA,GLN,62,8.09,4.38,,,, -1C8CA,LYS,63,7.95,4.2,,,, -1C8CA,LYS,64,7.53,4.75,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1C8CA,1,ALA,,,,,,,,,,,,,,,,,,,4.245,1.482,,,,,,,,,,,,,,,,,,,,,,,,,,,, +1,1C8CA,2,THR,,,,,,,,,,,,,,,,,,8.493,5.027,3.817,,,,,,,,,,,,,,,,,,,,,,,,,,,, +2,1C8CA,3,VAL,,,,,,,,,,,,,,,,,,8.782,4.123,1.43,,,,,,,,,,,,,,,0.553,,,0.068,,,,,,,,,, +3,1C8CA,4,LYS,,,,,,,,,,,,,,,,,,8.136,4.689,,,,,,,,,,,,,,,,,,,1.259,1.077,,,,,,,,, +4,1C8CA,5,PHE,,,,,,,,,,,,,,,,,,8.516,4.793,,3.07,2.744,6.787,,,,,,6.688,,,,,,,,,,,,6.702,,,,,,, +5,1C8CA,6,LYS,,,,,,,,,,,,,,,,,,9.032,5.333,,,,,,,,,,,,,,,,,,,1.453,1.359,,,,,,,,, +6,1C8CA,7,TYR,,,,,,,,,,,,,,,,,,8.842,4.709,,3.361,3.009,7.234,,,,,,6.874,,,,,,,,,,,,,,,,,,, +7,1C8CA,8,LYS,,,,,,,,,,,,,,,,,,9.159,3.698,,,,,,,,,,,,,,,,,,,0.865,0.593,,,,,,,,, +8,1C8CA,9,GLY,,,,,,,,,,,,,,,,,,8.564,3.932,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +9,1C8CA,10,GLU,,,,,,,,,,,,,,,,,,7.983,4.708,,2.241,2.132,,,,,,,,,,,,,,,,,,,,,,,,,, +10,1C8CA,11,GLU,,,,,,,,,,,,,,,,,,8.898,5.269,,2.023,1.916,,,,,,,,,,,,,,,,,,,,,,,,,, +11,1C8CA,12,LYS,,,,,,,,,,,,,,,,,,9.026,4.618,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +12,1C8CA,13,GLN,,,,,,,,,,,,,,,,,,8.65,4.848,,2.063,1.877,,,,,,,,,,,,,,,,,,,,,,,,,, +13,1C8CA,14,VAL,,,,,,,,,,,,,,,,,,8.927,4.12,1.477,,,,,,,,,,,,,,,0.422,,,0.128,,,,,,,,,, +14,1C8CA,15,ASP,,,,,,,,,,,,,,,,,,8.741,4.629,,2.616,2.594,,,,,,,,,,,,,,,,,,,,,,,,,, +15,1C8CA,16,ILE,,,,,,,,,,,,,,,,,,8.384,3.775,1.856,,,0.672,,,,,,,,,,,,,1.46,1.171,0.89,,,,,,,,,, +16,1C8CA,17,SER,,,,,,,,,,,,,,,,,,8.915,4.294,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +17,1C8CA,18,LYS,,,,,,,,,,,,,,,,,,8.118,4.572,,2.47,2.024,,,,,,,,,,,,,,,,1.703,1.504,,,,,,,,, +18,1C8CA,19,ILE,,,,,,,,,,,,,,,,,,7.495,4.043,2.071,,,0.89,,,,,,,,,,,,,1.725,1.272,0.956,,,,,,,,,, +19,1C8CA,20,LYS,,,,,,,,,,,,,,,,,,9.067,4.522,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +20,1C8CA,21,LYS,,,,,,,,,,,,,,,,,,7.531,4.747,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +21,1C8CA,22,VAL,,,,,,,,,,,,,,,,,,8.404,5.428,1.896,,,,,,,,,,,,,,,,,,,,,,,,,,,, +22,1C8CA,23,TRP,,,,,,,,,,,,,,,,,,9.231,4.96,,3.506,3.237,7.012,,,,,,,,7.204,,,,,,,,,6.907,,7.363,6.907,,,,, +23,1C8CA,24,ARG,,,,,,,,,,,,,,,,,,8.853,4.942,,1.875,1.744,,3.315,,,3.236,7.646,,,,,,,,,,1.625,1.532,,,,,,,,, +24,1C8CA,25,VAL,,,,,,,,,,,,,,,,,,8.681,4.264,2.047,,,,,,,,,,,,,,,1.031,,,0.979,,,,,,,,,, +25,1C8CA,26,GLY,,,,,,,,,,,,,,,,,,9.175,3.8754999999999997,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +26,1C8CA,27,LYS,,,,,,,,,,,,,,,,,,8.933,4.457,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +27,1C8CA,28,MET,,,,,,,,,,,,,,,,,,8.169,5.042,,2.221,1.843,,,,,,,,,,,,,,,,2.664,2.502,,,,,,,,, +28,1C8CA,29,ILE,,,,,,,,,,,,,,,,,,9.285,4.474,1.954,,,0.725,,,,,,,,,,,,,1.325,1.1,0.744,,,,,,,,,, +29,1C8CA,30,SER,,,,,,,,,,,,,,,,,,8.808,4.975,,2.5,2.229,,,,,,,,,,,,,,,,,,,,,,,,,, +30,1C8CA,31,ALA,,,,,,,,,,,,,,,,,,8.282,5.445,1.229,,,,,,,,,,,,,,,,,,,,,,,,,,,, +31,1C8CA,32,THR,,,,,,,,,,,,,,,,,,8.813,5.309,4.153,,,,,,,,,,,,,,,,,,,,,,,,,,,, +32,1C8CA,33,TYR,,,,,,,,,,,,,,,,,,8.205,5.342,,2.715,2.595,6.291,,,,,,6.185,,,,,,,,,,,,,,,,,,, +33,1C8CA,34,ASP,,,,,,,,,,,,,,,,,,8.869,4.79,,2.964,2.689,,,,,,,,,,,,,,,,,,,,,,,,,, +34,1C8CA,35,GLU,,,,,,,,,,,,,,,,,,8.529,4.563,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +35,1C8CA,36,GLY,,,,,,,,,,,,,,,,,,8.558,4.1655,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +36,1C8CA,37,GLY,,,,,,,,,,,,,,,,,,8.867,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +37,1C8CA,38,GLY,,,,,,,,,,,,,,,,,,9.018,3.9299999999999997,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +38,1C8CA,39,LYS,,,,,,,,,,,,,,,,,,7.539,4.484,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +39,1C8CA,40,THR,,,,,,,,,,,,,,,,,,8.625,4.885,3.921,,,,,,,,,,,,,,,,,,,,,,,,,,,, +40,1C8CA,41,GLY,,,,,,,,,,,,,,,,,,8.713,3.4029999999999996,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +41,1C8CA,42,ARG,,,,,,,,,,,,,,,,,,7.658,5.075,,1.579,1.414,,,,,,7.115,,,,,,,,,,1.325,1.189,,,,,,,,, +42,1C8CA,43,GLY,,,,,,,,,,,,,,,,,,8.132,3.8515,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +43,1C8CA,44,ALA,,,,,,,,,,,,,,,,,,8.415,5.792,1.39,,,,,,,,,,,,,,,,,,,,,,,,,,,, +44,1C8CA,45,VAL,,,,,,,,,,,,,,,,,,9.385,4.712,2.079,,,,,,,,,,,,,,,1.007,,,0.745,,,,,,,,,, +45,1C8CA,46,SER,,,,,,,,,,,,,,,,,,9.025,4.911,,4.152,3.972,,,,,,,,,,,,,,,,,,,,,,,,,, +46,1C8CA,47,GLU,,,,,,,,,,,,,,,,,,8.767,3.862,,,,,,,,,,,,,,,,,,,2.345,2.177,,,,,,,,, +47,1C8CA,48,LYS,,,,,,,,,,,,,,,,,,8.077,4.142,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +48,1C8CA,49,ASP,,,,,,,,,,,,,,,,,,7.531,4.735,,2.888,2.556,,,,,,,,,,,,,,,,,,,,,,,,,, +49,1C8CA,50,ALA,,,,,,,,,,,,,,,,,,7.45,4.323,1.322,,,,,,,,,,,,,,,,,,,,,,,,,,,, +50,1C8CA,51,PRO,,,,,,,,,,,,,,,,,,,4.716,,2.516,2.184,,4.098,,,3.387,,,,,,,,,,,2.228,1.86,,,,,,,,, +51,1C8CA,52,LYS,,,,,,,,,,,,,,,,,,9.105,3.923,,1.93,1.802,,,,,,,,,,,,,,,,,,,,,,,,,, +52,1C8CA,53,GLU,,,,,,,,,,,,,,,,,,9.846,3.976,,1.899,1.797,,,,,,,,,,,,,,,,2.503,2.274,,,,,,,,, +53,1C8CA,54,LEU,,,,,,,,,,,,,,,,,,7.426,4.312,,1.961,1.198,1.033,0.866,,,,,,,,,,1.617,,,,,,,,,,,,,, +54,1C8CA,55,LEU,,,,,,,,,,,,,,,,,,7.361,3.955,,,,0.938,0.802,,,,,,,,,,1.582,,,,,,,,,,,,,, +55,1C8CA,56,GLN,,,,,,,,,,,,,,,,,,8.268,4.092,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +56,1C8CA,57,MET,,,,,,,,,,,,,,,,,,7.437,4.136,,,,,,,,,,,,,,,,,,,2.918,2.547,,,,,,,,, +57,1C8CA,58,LEU,,,,,,,,,,,,,,,,,,7.492,4.114,,,,,,,,,,,,,,,1.701,,,,,,,,,,,,,, +58,1C8CA,59,GLU,,,,,,,,,,,,,,,,,,7.838,4.239,,2.139,2.065,,,,,,,,,,,,,,,,2.416,2.362,,,,,,,,, +59,1C8CA,60,LYS,,,,,,,,,,,,,,,,,,7.901,4.34,,1.954,1.862,,,,,,,,,,,,,,,,,,,,,,,,,, +60,1C8CA,61,GLN,,,,,,,,,,,,,,,,,,8.091,4.378,,2.279,2.098,,,,,,,,,,,,,,,,,,,,,,,,,, +61,1C8CA,62,LYS,,,,,,,,,,,,,,,,,,7.953,4.198,,1.867,1.79,,,,,,,,,,,,,,,,,,,,,,,,,, diff --git a/train_model/test_targets/1CKUB.csv b/train_model/test_targets/1CKUB.csv index 883cd69..38164b3 100644 --- a/train_model/test_targets/1CKUB.csv +++ b/train_model/test_targets/1CKUB.csv @@ -1,86 +1,79 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1CKUB,SER,1,7.17,4.57,,,, -1CKUB,ALA,2,,,,,, -1CKUB,PRO,3,,4.22,,,, -1CKUB,ALA,4,8.7,3.97,,,, -1CKUB,ASN,5,8.24,4.73,,,, -1CKUB,ALA,6,6.97,4.56,,,, -1CKUB,VAL,7,8.43,3.45,,,, -1CKUB,ALA,8,8.68,4.55,,,, -1CKUB,ALA,9,8.43,4.13,,,, -1CKUB,ASP,10,8.01,4.61,,,, -1CKUB,ASP,11,7.49,4.53,,,, -1CKUB,ALA,12,8.93,4.07,,,, -1CKUB,THR,13,8.76,4.11,,,, -1CKUB,ALA,14,8.07,4.36,,,, -1CKUB,ILE,15,8.47,3.91,,,, -1CKUB,ALA,16,7.86,4.18,,,, -1CKUB,LEU,17,8.19,4.41,,,, -1CKUB,LYS,18,7.91,4.02,,,, -1CKUB,TYR,19,8.4,5.1,,,, -1CKUB,ASN,20,8.51,4.13,,,, -1CKUB,GLN,21,8.2,3.99,,,, -1CKUB,ASP,22,8.65,4.61,,,, -1CKUB,ALA,23,9.74,3.87,,,, -1CKUB,THR,24,8.41,4.08,,,, -1CKUB,LYS,25,7.57,4.46,,,, -1CKUB,SER,26,7.17,4.57,,,, -1CKUB,GLU,27,8.87,4.41,,,, -1CKUB,ARG,28,6.64,3.01,,,, -1CKUB,VAL,29,8.17,3.38,,,, -1CKUB,ALA,30,7.42,4.06,,,, -1CKUB,ALA,31,8.13,4.13,,,, -1CKUB,ALA,32,7.45,3.79,,,, -1CKUB,ARG,33,10.5,4.5,,,, -1CKUB,PRO,34,,4.64,,,, -1CKUB,GLY,35,8.55,,,,, -1CKUB,LEU,36,7.28,4.83,,,, -1CKUB,PRO,37,,4.63,,,, -1CKUB,PRO,38,,4.58,,,, -1CKUB,GLU,39,8.94,3.63,,,, -1CKUB,GLU,40,7.77,4.15,,,, -1CKUB,GLN,41,7.33,3.77,,,, -1CKUB,HIS,42,9.0,6.23,,,, -1CKUB,CYS,43,9.22,4.82,,,, -1CKUB,ALA,44,7.73,3.69,,,, -1CKUB,ASN,45,8.13,5.06,,,, -1CKUB,CYS,46,8.14,4.25,,,, -1CKUB,GLN,47,8.79,4.05,,,, -1CKUB,PHE,48,7.82,3.6,,,, -1CKUB,MET,49,,,,,, -1CKUB,GLN,50,8.44,4.64,,,, -1CKUB,ALA,51,8.95,4.09,,,, -1CKUB,ASP,52,8.34,4.74,,,, -1CKUB,ALA,53,6.59,4.17,,,, -1CKUB,ALA,54,8.47,4.13,,,, -1CKUB,GLY,55,8.72,,,,, -1CKUB,ALA,56,7.63,4.43,,,, -1CKUB,THR,57,9.66,4.83,,,, -1CKUB,ASP,58,8.63,4.41,,,, -1CKUB,GLU,59,8.03,4.34,,,, -1CKUB,TRP,60,7.22,5.62,,,, -1CKUB,LYS,61,8.9,4.85,,,, -1CKUB,GLY,62,7.81,,,,, -1CKUB,CYS,63,9.15,3.73,,,, -1CKUB,GLN,64,,,,,, -1CKUB,LEU,65,,,,,, -1CKUB,PHE,66,7.35,4.97,,,, -1CKUB,PRO,67,,4.39,,,, -1CKUB,GLY,68,8.84,,,,, -1CKUB,LYS,69,7.67,5.13,,,, -1CKUB,LEU,70,7.75,5.08,,,, -1CKUB,ILE,71,9.53,4.57,,,, -1CKUB,ASN,72,7.44,4.55,,,, -1CKUB,VAL,73,8.44,3.82,,,, -1CKUB,ASN,74,8.98,5.18,,,, -1CKUB,GLY,75,8.58,,,,, -1CKUB,TRP,76,8.34,3.96,,,, -1CKUB,CYS,77,7.61,,,,, -1CKUB,ALA,78,,,,,, -1CKUB,SER,79,7.17,4.57,,,, -1CKUB,TRP,80,7.6,6.6,,,, -1CKUB,THR,81,6.5,3.99,,,, -1CKUB,LEU,82,7.98,3.61,,,, -1CKUB,LYS,83,8.17,3.99,,,, -1CKUB,ALA,84,8.37,4.36,,,, -1CKUB,GLY,85,7.9,,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1CKUB,3,PRO,,,,,,,,,,,,,,,,,,,4.22,,2.19,1.57,,,,,,,,,,,,,,,,,,,,,,,,,, +1,1CKUB,4,ALA,,,,,,,,,,,,,,,,,,8.7,3.97,1.38,,,,,,,,,,,,,,,,,,,,,,,,,,,, +2,1CKUB,5,ASN,,,,,,,,,,,,,,,,,,8.24,4.73,,3.11,2.67,,,7.24,6.5,,,,,,,,,,,,,,,,,,,,,, +3,1CKUB,6,ALA,,,,,,,,,,,,,,,,,,6.97,4.56,0.82,,,,,,,,,,,,,,,,,,,,,,,,,,,, +4,1CKUB,7,VAL,,,,,,,,,,,,,,,,,,8.43,3.45,1.2,,,,,,,,,,,,,,,0.24,,,0.04,,,,,,,,,, +5,1CKUB,8,ALA,,,,,,,,,,,,,,,,,,8.68,4.55,1.56,,,,,,,,,,,,,,,,,,,,,,,,,,,, +6,1CKUB,9,ALA,,,,,,,,,,,,,,,,,,8.43,4.13,1.46,,,,,,,,,,,,,,,,,,,,,,,,,,,, +7,1CKUB,10,ASP,,,,,,,,,,,,,,,,,,8.01,4.61,,2.94,2.56,,,,,,,,,,,,,,,,,,,,,,,,,, +8,1CKUB,11,ASP,,,,,,,,,,,,,,,,,,7.49,4.53,,3.01,2.88,,,,,,,,,,,,,,,,,,,,,,,,,, +9,1CKUB,12,ALA,,,,,,,,,,,,,,,,,,8.93,4.07,1.56,,,,,,,,,,,,,,,,,,,,,,,,,,,, +10,1CKUB,13,THR,,,,,,,,,,,,,,,,,,8.76,4.11,4.41,,,,,,,,,,,,,,,,,,1.13,,,,,,,,,, +11,1CKUB,14,ALA,,,,,,,,,,,,,,,,,,8.07,4.36,1.78,,,,,,,,,,,,,,,,,,,,,,,,,,,, +12,1CKUB,15,ILE,,,,,,,,,,,,,,,,,,8.47,3.91,1.88,,,0.9,,,,,,,,,,,,,1.21,1.21,0.99,,,,,,,,,, +13,1CKUB,16,ALA,,,,,,,,,,,,,,,,,,7.86,4.18,1.61,,,,,,,,,,,,,,,,,,,,,,,,,,,, +14,1CKUB,17,LEU,,,,,,,,,,,,,,,,,,8.19,4.41,,2.34,2.08,,,,,,,,,,,,2.05,,,,,,,,,,,,,, +15,1CKUB,18,LYS,,,,,,,,,,,,,,,,,,7.91,4.02,,2.33,2.08,,1.8,,,1.8,,,3.03,3.03,,,,,,,1.42,1.42,,,,,,,,, +16,1CKUB,19,TYR,,,,,,,,,,,,,,,,,,8.4,5.1,,3.01,2.6,,,,,,,,,,,,,,,,,,,,,,,,,, +17,1CKUB,20,ASN,,,,,,,,,,,,,,,,,,8.51,4.13,,2.26,2.26,,,7.62,6.56,,,,,,,,,,,,,,,,,,,,,, +18,1CKUB,21,GLN,,,,,,,,,,,,,,,,,,8.2,3.99,,2.45,2.03,,,,,,,,,,7.78,7.06,,,,,2.45,2.18,,,,,,,,, +19,1CKUB,22,ASP,,,,,,,,,,,,,,,,,,8.65,4.61,,2.73,2.36,,,,,,,,,,,,,,,,,,,,,,,,,, +20,1CKUB,23,ALA,,,,,,,,,,,,,,,,,,9.74,3.87,1.65,,,,,,,,,,,,,,,,,,,,,,,,,,,, +21,1CKUB,24,THR,,,,,,,,,,,,,,,,,,8.41,4.08,4.23,,,,,,,,,,,,,,,,,,1.27,,,,,,,,,, +22,1CKUB,25,LYS,,,,,,,,,,,,,,,,,,7.57,4.46,,2.08,1.64,,1.21,,,1.21,,,2.94,2.94,,,,,,,1.35,1.35,,,,,,,,, +23,1CKUB,26,SER,,,,,,,,,,,,,,,,,,7.17,4.57,,5.7,3.76,,,,,,,,,,,,,,,,,,,,,,,,,, +24,1CKUB,27,GLU,,,,,,,,,,,,,,,,,,8.87,4.41,,1.87,1.87,,,,,,,,,,,,,,,,2.54,2.37,,,,,,,,, +25,1CKUB,28,ARG,,,,,,,,,,,,,,,,,,6.64,3.01,,3.01,2.04,,0.55,,,0.73,,,,,,,,,,,0.84,0.55,,,,,,,,, +26,1CKUB,29,VAL,,,,,,,,,,,,,,,,,,8.17,3.38,1.85,,,,,,,,,,,,,,,0.82,,,0.82,,,,,,,,,, +27,1CKUB,30,ALA,,,,,,,,,,,,,,,,,,7.42,4.06,1.41,,,,,,,,,,,,,,,,,,,,,,,,,,,, +28,1CKUB,31,ALA,,,,,,,,,,,,,,,,,,8.13,4.13,1.75,,,,,,,,,,,,,,,,,,,,,,,,,,,, +29,1CKUB,32,ALA,,,,,,,,,,,,,,,,,,7.45,3.79,1.34,,,,,,,,,,,,,,,,,,,,,,,,,,,, +30,1CKUB,33,ARG,,,,,,,,,,,,,,,,,,10.5,4.5,,2.47,2.25,,,,,,,,,,,,,,,,2.09,2.09,,,,,,,,, +31,1CKUB,34,PRO,,,,,,,,,,,,,,,,,,,4.64,,2.07,2.07,,3.97,,,3.85,,,,,,,,,,,,,,,,,,,,, +32,1CKUB,35,GLY,,,,,,,,,,,,,,,,,,8.55,4.175,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +33,1CKUB,36,LEU,,,,,,,,,,,,,,,,,,7.28,4.83,,1.5,1.5,,,,,,,,,,,,1.12,,,,,,,,,,,,,, +34,1CKUB,37,PRO,,,,,,,,,,,,,,,,,,,4.63,,2.45,1.36,,3.84,,,3.5,,,,,,,,,,,1.98,1.98,,,,,,,,, +35,1CKUB,38,PRO,,,,,,,,,,,,,,,,,,,4.58,,,,,3.92,,,3.77,,,,,,,,,,,,,,,,,,,,, +36,1CKUB,39,GLU,,,,,,,,,,,,,,,,,,8.94,3.63,,1.96,1.86,,,,,,,,,,,,,,,,2.15,2.05,,,,,,,,, +37,1CKUB,40,GLU,,,,,,,,,,,,,,,,,,7.77,4.15,,1.94,1.74,,,,,,,,,,,,,,,,2.34,2.12,,,,,,,,, +38,1CKUB,41,GLN,,,,,,,,,,,,,,,,,,7.33,3.77,,1.7,0.22,,,,,,,,,,6.7,6.5,,,,,1.86,0.05,,,,,,,,, +39,1CKUB,42,HIS,,,,,,,,,,,,,,,,,,9.0,6.23,,3.96,3.88,,,,,,,,,,,,,,,,,,,,,,,,,, +40,1CKUB,43,CYS,,,,,,,,,,,,,,,,,,9.22,4.82,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +41,1CKUB,44,ALA,,,,,,,,,,,,,,,,,,7.73,3.69,1.3,,,,,,,,,,,,,,,,,,,,,,,,,,,, +42,1CKUB,45,ASN,,,,,,,,,,,,,,,,,,8.13,5.06,,3.72,2.83,,,7.66,7.24,,,,,,,,,,,,,,,,,,,,,, +43,1CKUB,46,CYS,,,,,,,,,,,,,,,,,,8.14,4.25,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +44,1CKUB,47,GLN,,,,,,,,,,,,,,,,,,8.79,4.05,,0.69,0.69,,,,,,,,,,,,,,,,1.7,1.61,,,,,,,,, +45,1CKUB,48,PHE,,,,,,,,,,,,,,,,,,7.82,3.6,,3.5,2.27,,,,,,,,,,,,,,,,,,,,,,,,,, +46,1CKUB,50,GLN,,,,,,,,,,,,,,,,,,8.44,4.64,,1.85,1.61,,,,,,,,,,,,,,,,2.3,2.22,,,,,,,,, +47,1CKUB,51,ALA,,,,,,,,,,,,,,,,,,8.95,4.09,1.44,,,,,,,,,,,,,,,,,,,,,,,,,,,, +48,1CKUB,52,ASP,,,,,,,,,,,,,,,,,,8.34,4.74,,2.73,2.58,,,,,,,,,,,,,,,,,,,,,,,,,, +49,1CKUB,53,ALA,,,,,,,,,,,,,,,,,,6.59,4.17,1.28,,,,,,,,,,,,,,,,,,,,,,,,,,,, +50,1CKUB,54,ALA,,,,,,,,,,,,,,,,,,8.47,4.13,1.26,,,,,,,,,,,,,,,,,,,,,,,,,,,, +51,1CKUB,55,GLY,,,,,,,,,,,,,,,,,,8.72,3.84,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +52,1CKUB,56,ALA,,,,,,,,,,,,,,,,,,7.63,4.43,1.61,,,,,,,,,,,,,,,,,,,,,,,,,,,, +53,1CKUB,57,THR,,,,,,,,,,,,,,,,,,9.66,4.83,4.93,,,,,,,,,,,,,,,,,,1.4,,,,,,,,,, +54,1CKUB,58,ASP,,,,,,,,,,,,,,,,,,8.63,4.41,,2.73,2.36,,,,,,,,,,,,,,,,,,,,,,,,,, +55,1CKUB,59,GLU,,,,,,,,,,,,,,,,,,8.03,4.34,,1.75,1.65,,,,,,,,,,,,,,,,1.98,1.98,,,,,,,,, +56,1CKUB,60,TRP,,,,,,,,,,,,,,,,,,7.22,5.62,,3.14,2.98,,,,,,,,,,,,,,,,,,,,,,,,,, +57,1CKUB,61,LYS,,,,,,,,,,,,,,,,,,8.9,4.85,,1.66,1.62,,,,,,,,,,,,,,,,1.99,1.99,,,,,,,,, +58,1CKUB,62,GLY,,,,,,,,,,,,,,,,,,7.81,4.035,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +59,1CKUB,63,CYS,,,,,,,,,,,,,,,,,,9.15,3.73,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +60,1CKUB,66,PHE,,,,,,,,,,,,,,,,,,7.35,4.97,,2.72,2.32,,,,,,,,,,,,,,,,,,,,,,,,,, +61,1CKUB,67,PRO,,,,,,,,,,,,,,,,,,,4.39,,2.3,1.95,,3.59,,,3.37,,,,,,,,,,,2.1,2.1,,,,,,,,, +62,1CKUB,68,GLY,,,,,,,,,,,,,,,,,,8.84,3.98,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +63,1CKUB,69,LYS,,,,,,,,,,,,,,,,,,7.67,5.13,,1.88,1.55,,1.55,,,1.55,,,2.98,2.98,,,,,,,1.33,1.33,,,,,,,,, +64,1CKUB,70,LEU,,,,,,,,,,,,,,,,,,7.75,5.08,,1.62,1.14,0.69,0.54,,,,,,,,,,1.28,,,,,,,,,,,,,, +65,1CKUB,71,ILE,,,,,,,,,,,,,,,,,,9.53,4.57,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +66,1CKUB,72,ASN,,,,,,,,,,,,,,,,,,7.44,4.55,,2.69,1.71,,,9.46,6.55,,,,,,,,,,,,,,,,,,,,,, +67,1CKUB,73,VAL,,,,,,,,,,,,,,,,,,8.44,3.82,2.15,,,,,,,,,,,,,,,1.0,,,1.0,,,,,,,,,, +68,1CKUB,74,ASN,,,,,,,,,,,,,,,,,,8.98,5.18,,3.17,2.73,,,7.82,7.02,,,,,,,,,,,,,,,,,,,,,, +69,1CKUB,75,GLY,,,,,,,,,,,,,,,,,,8.58,4.115,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +70,1CKUB,76,TRP,,,,,,,,,,,,,,,,,,8.34,3.96,,2.98,1.6,,,,,,,,,,,,,,,,,,,,,,,,,, +71,1CKUB,77,CYS,,,,,,,,,,,,,,,,,,7.61,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +72,1CKUB,80,TRP,,,,,,,,,,,,,,,,,,7.6,6.6,,3.09,3.09,,,,,,,,,,,,,,,,,,,,,,,,,, +73,1CKUB,81,THR,,,,,,,,,,,,,,,,,,6.5,3.99,3.11,,,,,,,,,,,,,,,,,,0.79,,,,,,,,,, +74,1CKUB,82,LEU,,,,,,,,,,,,,,,,,,7.98,3.61,,1.64,1.46,,,,,,,,,,,,,,,,,,,,,,,,,, +75,1CKUB,83,LYS,,,,,,,,,,,,,,,,,,8.17,3.99,,1.6,1.28,,,,,,,,,,,,,,,,,,,,,,,,,, +76,1CKUB,84,ALA,,,,,,,,,,,,,,,,,,8.37,4.36,1.37,,,,,,,,,,,,,,,,,,,,,,,,,,,, +77,1CKUB,85,GLY,,,,,,,,,,,,,,,,,,7.9,3.75,,,,,,,,,,,,,,,,,,,,,,,,,,,,, diff --git a/train_model/test_targets/1CLVI.csv b/train_model/test_targets/1CLVI.csv index 7a1eff5..8119d35 100644 --- a/train_model/test_targets/1CLVI.csv +++ b/train_model/test_targets/1CLVI.csv @@ -1,33 +1,33 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1CLVI,CYS,501,,4.31,,,, -1CLVI,ILE,502,9.02,4.46,,,, -1CLVI,PRO,503,,4.39,,,, -1CLVI,LYS,504,7.65,2.88,,,, -1CLVI,TRP,505,9.36,4.4,,,, -1CLVI,ASN,506,7.88,4.88,,,, -1CLVI,ARG,507,8.38,5.06,,,, -1CLVI,CYS,508,8.31,4.87,,,, -1CLVI,GLY,509,9.6,,,,, -1CLVI,PRO,510,,4.22,,,, -1CLVI,LYS,511,8.58,4.13,,,, -1CLVI,MET,512,8.16,4.63,,,, -1CLVI,ASP,513,7.5,4.78,,,, -1CLVI,GLY,514,8.22,,,,, -1CLVI,VAL,515,8.03,4.33,,,, -1CLVI,PRO,516,,4.69,,,, -1CLVI,CYS,517,8.58,4.95,,,, -1CLVI,CYS,518,9.82,4.545,,,, -1CLVI,GLU,519,8.87,4.29,,,, -1CLVI,PRO,520,,4.63,,,, -1CLVI,TYR,521,8.26,4.56,,,, -1CLVI,THR,522,9.22,4.33,,,, -1CLVI,CYS,523,9.06,4.84,,,, -1CLVI,THR,524,8.73,4.13,,,, -1CLVI,SER,525,7.19,4.59,,,, -1CLVI,ASP,526,8.5,4.45,,,, -1CLVI,TYR,527,8.06,4.38,,,, -1CLVI,TYR,528,7.83,4.81,,,, -1CLVI,GLY,529,8.81,,,,, -1CLVI,ASN,530,8.66,5.6,,,, -1CLVI,CYS,531,8.09,4.96,,,, -1CLVI,SER,532,9.22,4.08,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1CLVI,1,CYS,,,,,,,,,,,,,,,,,,,4.31,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +1,1CLVI,2,ILE,,,,,,,,,,,,,,,,,,9.02,4.46,1.76,,,,,,,,,,,,,,,,,,,,,,,,,,,, +2,1CLVI,3,PRO,,,,,,,,,,,,,,,,,,,4.39,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +3,1CLVI,4,LYS,,,,,,,,,,,,,,,,,,7.65,2.88,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +4,1CLVI,5,TRP,,,,,,,,,,,,,,,,,,9.36,4.4,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +5,1CLVI,6,ASN,,,,,,,,,,,,,,,,,,7.88,4.88,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +6,1CLVI,7,ARG,,,,,,,,,,,,,,,,,,8.38,5.06,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +7,1CLVI,8,CYS,,,,,,,,,,,,,,,,,,8.31,4.87,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +8,1CLVI,9,GLY,,,,,,,,,,,,,,,,,,9.6,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +9,1CLVI,10,PRO,,,,,,,,,,,,,,,,,,,4.22,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +10,1CLVI,11,LYS,,,,,,,,,,,,,,,,,,8.58,4.13,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +11,1CLVI,12,MET,,,,,,,,,,,,,,,,,,8.16,4.63,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +12,1CLVI,13,ASP,,,,,,,,,,,,,,,,,,7.5,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +13,1CLVI,14,GLY,,,,,,,,,,,,,,,,,,8.22,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +14,1CLVI,15,VAL,,,,,,,,,,,,,,,,,,8.03,4.33,2.04,,,,,,,,,,,,,,,,,,,,,,,,,,,, +15,1CLVI,16,PRO,,,,,,,,,,,,,,,,,,,4.69,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +16,1CLVI,17,CYS,,,,,,,,,,,,,,,,,,8.58,4.95,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +17,1CLVI,18,CYS,,,,,,,,,,,,,,,,,,9.82,4.54,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +18,1CLVI,19,GLU,,,,,,,,,,,,,,,,,,8.87,4.29,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +19,1CLVI,20,PRO,,,,,,,,,,,,,,,,,,,4.63,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +20,1CLVI,21,TYR,,,,,,,,,,,,,,,,,,8.26,4.56,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +21,1CLVI,22,THR,,,,,,,,,,,,,,,,,,9.22,4.13,,,,,,,,,,,,,,,,,,,1.17,,,,,,,,,, +22,1CLVI,23,CYS,,,,,,,,,,,,,,,,,,9.06,4.84,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +23,1CLVI,24,THR,,,,,,,,,,,,,,,,,,8.73,4.13,,,,,,,,,,,,,,,,,,,1.53,,,,,,,,,, +24,1CLVI,25,SER,,,,,,,,,,,,,,,,,,7.19,4.59,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +25,1CLVI,26,ASP,,,,,,,,,,,,,,,,,,8.5,4.45,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +26,1CLVI,27,TYR,,,,,,,,,,,,,,,,,,8.06,4.38,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +27,1CLVI,28,TYR,,,,,,,,,,,,,,,,,,7.83,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +28,1CLVI,29,GLY,,,,,,,,,,,,,,,,,,8.81,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +29,1CLVI,30,ASN,,,,,,,,,,,,,,,,,,8.66,5.6,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +30,1CLVI,31,CYS,,,,,,,,,,,,,,,,,,8.09,4.96,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +31,1CLVI,32,SER,,,,,,,,,,,,,,,,,,9.22,4.08,,,,,,,,,,,,,,,,,,,,,,,,,,,,, diff --git a/train_model/test_targets/1CM9B.csv b/train_model/test_targets/1CM9B.csv index 6d724d5..4fc9375 100644 --- a/train_model/test_targets/1CM9B.csv +++ b/train_model/test_targets/1CM9B.csv @@ -1,67 +1,75 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1CM9B,TRP,8,7.9399999999999995,4.585,,,,122.62 -1CM9B,HIS,9,7.945,4.465,,,,120.92 -1CM9B,ARG,10,8.065,4.235,,,,123.62 -1CM9B,PRO,11,,4.405,,,, -1CM9B,ASP,12,8.42,4.645,,,,120.72 -1CM9B,LYS,13,8.015,4.475,,,,121.82 -1CM9B,CYS,14,8.23,5.07,,,,115.62 -1CM9B,CYS,15,8.905000000000001,4.645,,,, -1CM9B,LEU,16,8.805,4.289999999999999,,,,124.12 -1CM9B,GLY,17,7.359999999999999,,,,,107.12 -1CM9B,TYR,18,8.155000000000001,4.865,,,,117.22 -1CM9B,GLN,19,8.855,4.34,,,,124.02 -1CM9B,LYS,20,8.745000000000001,4.495,,,,128.72 -1CM9B,ARG,21,7.720000000000001,4.4350000000000005,,,,120.72 -1CM9B,PRO,22,,1.84,,,, -1CM9B,LEU,23,5.395,4.52,,,, -1CM9B,PRO,24,,4.4,,,, -1CM9B,GLN,25,8.64,3.5700000000000003,,,,123.82 -1CM9B,VAL,26,7.77,4.09,,,,112.42 -1CM9B,LEU,27,7.390000000000001,4.4350000000000005,,,,119.02 -1CM9B,LEU,28,8.055,4.8149999999999995,,,,120.32 -1CM9B,SER,29,9.18,4.78,,,,113.12 -1CM9B,SER,30,7.9,5.16,,,,111.22 -1CM9B,TRP,31,8.399999999999999,5.904999999999999,,,,117.22 -1CM9B,TYR,32,8.92,4.595000000000001,,,,114.22 -1CM9B,PRO,33,,5.115,,,, -1CM9B,THR,34,7.789999999999999,4.515000000000001,,,,109.22 -1CM9B,SER,35,8.754999999999999,4.37,,,,115.22 -1CM9B,GLN,36,9.055,4.265000000000001,,,,126.82 -1CM9B,LEU,37,8.225,4.27,,,,118.52 -1CM9B,CYS,38,7.369999999999999,4.615,,,,118.42 -1CM9B,SER,39,8.649999999999999,4.16,,,,118.72 -1CM9B,LYS,40,8.08,4.755,,,,120.52 -1CM9B,PRO,41,,4.585,,,, -1CM9B,GLY,42,8.365,,,,,109.72 -1CM9B,VAL,43,8.7,4.66,,,,119.92 -1CM9B,ILE,44,8.855,4.57,,,,124.42 -1CM9B,PHE,45,9.129999999999999,5.25,,,,123.12 -1CM9B,LEU,46,8.965,5.375,,,,123.62 -1CM9B,THR,47,9.385,5.02,,,,115.12 -1CM9B,LYS,48,8.76,4.16,,,,121.82 -1CM9B,ARG,49,7.51,4.51,,,,115.22 -1CM9B,GLY,50,7.995,,,,,108.58 -1CM9B,ARG,51,7.545,4.555,,,,120.12 -1CM9B,GLN,52,8.515,5.275,,,,121.22 -1CM9B,VAL,53,9.43,4.455,,,,124.42 -1CM9B,CYS,54,9.155000000000001,4.895,,,,126.52 -1CM9B,ALA,55,9.73,4.885,,,,126.52 -1CM9B,ASP,56,8.245000000000001,3.925,,,,120.12 -1CM9B,LYS,57,7.7,3.7,,,,124.32 -1CM9B,SER,58,8.265,4.17,,,,113.42 -1CM9B,LYS,59,7.27,4.335,,,,121.42 -1CM9B,ASP,60,9.02,4.145,,,,124.82 -1CM9B,TRP,61,8.530000000000001,4.3100000000000005,,,,117.72 -1CM9B,VAL,62,6.025,2.965,,,,124.92 -1CM9B,LYS,63,7.585,4.02,,,,119.92 -1CM9B,LYS,64,7.755,4.01,,,,117.52 -1CM9B,LEU,65,7.1,4.0649999999999995,,,,119.62 -1CM9B,GLN,67,7.14,4.285,,,,113.82 -1CM9B,GLN,68,7.525,4.38,,,,116.82 -1CM9B,LEU,69,7.970000000000001,4.949999999999999,,,,121.22 -1CM9B,PRO,70,,4.635,,,, -1CM9B,VAL,71,7.720000000000001,3.975,,,,119.12 -1CM9B,THR,72,8.620000000000001,3.9850000000000003,,,,124.42 -1CM9B,ALA,73,8.155,4.234999999999999,,,,128.72 -1CM9B,ARG,74,7.75,3.9899999999999998,,,,123.92 +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1CM9B,1,GLY,,,,,,,,,,,,,,,,,,8.35,3.945,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +1,1CM9B,2,ASP,,,,,,,,,,,,,,,,,,8.68,4.83,,2.8,2.87,,,,,,,,,,,,,,,,,,,,,,127.0,,,, +2,1CM9B,3,THR,,,,,,,,,,,,,,,,,,8.21,4.3,4.2,,,,,,,,,,,,,,,,,,1.17,,,,,,,,,, +3,1CM9B,4,LEU,,,,,,,,,,,,,,,,,,8.22,4.31,,1.55,1.64,0.8,0.84,,,,,,,,,,,,,,,,,,,,128.4,,,, +4,1CM9B,5,GLY,,,,,,,,,,,,,,,,,,8.25,3.9,,,,,,,,,,,,,,,,,,,,,,,,,113.31,,,, +5,1CM9B,6,ALA,,,,,,,,,,,,,,,,,,8.06,4.28,1.3,,,,,,,,,,,,,,,,,,,,,,,,127.4,,,, +6,1CM9B,7,SER,,,,,,,,,,,,,,,,,,8.17,4.36,,3.8,3.8,,,,,,,,,,,,,,,,,,,,,,118.1,,,, +7,1CM9B,8,TRP,,,,,,,,,,,,,,,,,,7.86,4.56,,3.17,3.17,7.17,,,,,,10.01,,7.51,,,,,,,,,7.14,,7.38,7.06,126.0,,,133.1, +8,1CM9B,9,HIS,,,,,,,,,,,,,,,,,,7.92,4.47,,2.89,3.05,,7.06,,,,,8.54,,,,,,,,,,,,,,,124.3,,,, +9,1CM9B,10,ARG,,,,,,,,,,,,,,,,,,8.04,4.23,,1.7,1.58,,3.07,,,3.07,7.13,,,,,,,,,,1.41,1.53,,,,,127.0,,,, +10,1CM9B,11,PRO,,,,,,,,,,,,,,,,,,,4.41,,2.2,2.2,,3.56,,,3.69,,,,,,,,,,,1.92,1.96,,,,,,,,, +11,1CM9B,12,ASP,,,,,,,,,,,,,,,,,,8.42,4.68,,2.75,2.8,,,,,,,,,,,,,,,,,,,,,,124.1,,,, +12,1CM9B,13,LYS,,,,,,,,,,,,,,,,,,8.02,4.46,,1.8,1.91,,1.71,,,1.71,,,2.97,2.97,,,,,,,1.44,1.44,,,,,125.2,,,, +13,1CM9B,14,CYS,,,,,,,,,,,,,,,,,,8.2,5.05,,3.46,2.66,,,,,,,,,,,,,,,,,,,,,,119.0,,,, +14,1CM9B,15,CYS,,,,,,,,,,,,,,,,,,8.85,4.68,,2.64,2.64,,,,,,,,,,,,,,,,,,,,,,,,,, +15,1CM9B,16,LEU,,,,,,,,,,,,,,,,,,8.76,4.27,,1.58,1.58,0.83,0.9,,,,,,,,,,1.58,,,,,,,,,,127.5,,,, +16,1CM9B,17,GLY,,,,,,,,,,,,,,,,,,7.34,3.7,,,,,,,,,,,,,,,,,,,,,,,,,110.5,,,, +17,1CM9B,18,TYR,,,,,,,,,,,,,,,,,,8.13,4.85,,3.13,2.7,6.85,6.85,,,,,6.69,6.69,,,,,,,,,,,,,,120.6,,,, +18,1CM9B,19,GLN,,,,,,,,,,,,,,,,,,8.84,4.33,,2.07,2.46,,,,,,,,,,6.89,8.29,,,,,2.63,2.63,,,,,127.4,,,,116.6 +19,1CM9B,20,LYS,,,,,,,,,,,,,,,,,,8.71,4.48,,1.94,1.94,,1.78,,,1.78,,,3.09,3.09,,,,,,,1.52,1.64,,,,,132.1,,,, +20,1CM9B,21,ARG,,,,,,,,,,,,,,,,,,7.69,4.42,,1.56,1.56,,3.12,,,3.12,7.13,,,,,,,,,,1.56,1.56,,,,,124.1,,,, +21,1CM9B,22,PRO,,,,,,,,,,,,,,,,,,,1.84,,1.06,1.1,,3.12,,,3.46,,,,,,,,,,,0.59,1.58,,,,,,,,, +22,1CM9B,23,LEU,,,,,,,,,,,,,,,,,,5.38,4.5,,1.11,1.37,0.82,0.86,,,,,,,,,,1.6,,,,,,,,,,,,,, +23,1CM9B,24,PRO,,,,,,,,,,,,,,,,,,,4.4,,1.9,2.27,,3.44,,,3.74,,,,,,,,,,,1.98,2.03,,,,,,,,, +24,1CM9B,25,GLN,,,,,,,,,,,,,,,,,,8.61,3.56,,1.95,2.1,,,,,,,,,,,,,,,,2.26,2.3,,,,,127.2,,,,113.8 +25,1CM9B,26,VAL,,,,,,,,,,,,,,,,,,7.73,4.09,2.27,,,,,,,,,,,,,,,0.96,,,1.01,,,,,,115.8,,,, +26,1CM9B,27,LEU,,,,,,,,,,,,,,,,,,7.37,4.42,,1.67,1.74,0.91,0.94,,,,,,,,,,1.74,,,,,,,,,,122.4,,,, +27,1CM9B,28,LEU,,,,,,,,,,,,,,,,,,8.03,4.82,,1.41,2.06,0.41,0.65,,,,,,,,,,1.78,,,,,,,,,,123.7,,,, +28,1CM9B,29,SER,,,,,,,,,,,,,,,,,,9.16,4.78,,3.58,3.72,,,,,,,,,,,,,,,,,,,,,,116.5,,,, +29,1CM9B,30,SER,,,,,,,,,,,,,,,,,,7.87,5.14,,3.87,4.06,,,,,,,,,,,,,,,,,,,,,,114.6,,,, +30,1CM9B,31,TRP,,,,,,,,,,,,,,,,,,8.37,5.89,,2.93,2.59,6.83,,,,,,9.6,,6.83,,,,,,,,,7.07,,7.43,6.7,120.6,,,134.7, +31,1CM9B,32,TYR,,,,,,,,,,,,,,,,,,8.9,4.58,,2.89,3.03,7.01,7.01,,,,,6.58,6.58,,,,,,,,,,,,,,117.6,,,, +32,1CM9B,33,PRO,,,,,,,,,,,,,,,,,,,5.1,,2.42,2.27,,3.5,,,3.66,,,,,,,,,,,2.19,2.19,,,,,,,,, +33,1CM9B,34,THR,,,,,,,,,,,,,,,,,,7.77,4.5,4.9,,,,,,,,,,,,,,,,,,1.22,,,,,,112.6,,,, +34,1CM9B,35,SER,,,,,,,,,,,,,,,,,,8.69,4.36,,3.96,4.12,,,,,,,,,,,,,,,,,,,,,,118.6,,,, +35,1CM9B,36,GLN,,,,,,,,,,,,,,,,,,9.01,4.25,,2.1,2.19,,,,,,,,,,,,,,,,2.45,2.49,,,,,130.2,,,,113.8 +36,1CM9B,37,LEU,,,,,,,,,,,,,,,,,,8.19,4.26,,1.58,1.58,0.83,0.89,,,,,,,,,,1.58,,,,,,,,,,121.9,,,, +37,1CM9B,38,CYS,,,,,,,,,,,,,,,,,,7.35,4.6,,3.43,2.73,,,,,,,,,,,,,,,,,,,,,,121.8,,,, +38,1CM9B,39,SER,,,,,,,,,,,,,,,,,,8.61,4.15,,3.91,3.91,,,,,,,,,,,,,,,,,,,,,,122.1,,,, +39,1CM9B,40,LYS,,,,,,,,,,,,,,,,,,8.05,4.74,,1.68,1.68,,1.44,,,1.44,,,2.82,2.82,,,,,,,1.29,1.32,,7.63,,,123.9,,,, +40,1CM9B,41,PRO,,,,,,,,,,,,,,,,,,,4.58,,1.88,2.26,,3.6,,,3.74,,,,,,,,,,,2.04,2.04,,,,,,,,, +41,1CM9B,42,GLY,,,,,,,,,,,,,,,,,,8.34,4.375,,,,,,,,,,,,,,,,,,,,,,,,,113.1,,,, +42,1CM9B,43,VAL,,,,,,,,,,,,,,,,,,8.68,4.64,1.62,,,,,,,,,,,,,,,0.34,,,0.45,,,,,,123.3,,,, +43,1CM9B,44,ILE,,,,,,,,,,,,,,,,,,8.83,4.55,1.74,,,0.62,,,,,,,,,,,,,1.52,1.89,0.76,,,,,,127.8,,,, +44,1CM9B,45,PHE,,,,,,,,,,,,,,,,,,9.11,5.23,,2.98,2.77,7.08,7.08,,,,,6.68,6.68,,,,,,,,,,,6.83,,,126.5,,,, +45,1CM9B,46,LEU,,,,,,,,,,,,,,,,,,8.94,5.38,,1.68,1.72,0.6,0.92,,,,,,,,,,1.7,,,,,,,,,,127.0,,,, +46,1CM9B,47,THR,,,,,,,,,,,,,,,,,,9.35,5.0,4.88,,,,,,,,,,,,,,,6.21,,,1.21,,,,,,118.5,,,, +47,1CM9B,48,LYS,,,,,,,,,,,,,,,,,,8.74,4.14,,1.92,1.72,,1.72,,,1.72,,,3.0,3.0,,,,,,,1.23,1.33,,7.45,,,125.2,,,, +48,1CM9B,49,ARG,,,,,,,,,,,,,,,,,,7.49,4.5,,2.15,1.64,,3.22,,,3.22,7.18,,,,,,,,,,1.75,1.75,,,,,118.6,,,, +49,1CM9B,50,GLY,,,,,,,,,,,,,,,,,,7.98,3.9450000000000003,,,,,,,,,,,,,,,,,,,,,,,,,111.96,,,, +50,1CM9B,51,ARG,,,,,,,,,,,,,,,,,,7.51,4.54,,1.73,1.89,,3.14,,,3.14,7.19,,,,,,,,,,1.5,1.5,,,,,123.5,,,, +51,1CM9B,52,GLN,,,,,,,,,,,,,,,,,,8.49,5.25,,2.03,1.95,,,,,,,,,,,,,,,,2.21,2.47,,,,,124.6,,,,115.7 +52,1CM9B,53,VAL,,,,,,,,,,,,,,,,,,9.4,4.44,2.12,,,,,,,,,,,,,,,0.87,,,1.05,,,,,,127.8,,,, +53,1CM9B,54,CYS,,,,,,,,,,,,,,,,,,8.85,5.32,,3.29,3.42,,,,,,,,,,,,,,,,,,,,,,129.9,,,, +54,1CM9B,55,ALA,,,,,,,,,,,,,,,,,,9.7,4.87,1.27,,,,,,,,,,,,,,,,,,,,,,,,129.9,,,, +55,1CM9B,56,ASP,,,,,,,,,,,,,,,,,,8.23,3.93,,2.38,1.37,,,,,,,,,,,,,,,,,,,,,,123.5,,,, +56,1CM9B,57,LYS,,,,,,,,,,,,,,,,,,7.69,3.69,,1.4,1.68,,1.47,,,1.47,,,2.82,2.82,,,,,,,1.12,1.12,,7.39,,,127.7,,,, +57,1CM9B,58,SER,,,,,,,,,,,,,,,,,,8.2,4.15,,3.84,3.74,,,,,,,,,,,,,,,,,,,,,,116.8,,,, +58,1CM9B,59,LYS,,,,,,,,,,,,,,,,,,7.23,4.31,,1.48,1.48,,1.73,,,1.73,,,2.94,3.1,,,,,,,1.24,1.24,,,,,124.8,,,, +59,1CM9B,60,ASP,,,,,,,,,,,,,,,,,,9.07,4.15,,2.84,2.89,,,,,,,,,,,,,,,,,,,,,,128.2,,,, +60,1CM9B,61,TRP,,,,,,,,,,,,,,,,,,8.47,4.3,,3.23,3.48,7.67,,,,,,10.57,,7.32,,,,,,,,,6.7,,7.26,6.5,121.1,,,134.5, +61,1CM9B,62,VAL,,,,,,,,,,,,,,,,,,5.99,2.95,1.73,,,,,,,,,,,,,,,-0.79,,,0.38,,,,,,128.3,,,, +62,1CM9B,63,LYS,,,,,,,,,,,,,,,,,,7.56,4.03,,1.73,1.42,,1.56,,,1.56,,,2.82,2.82,,,,,,,1.24,1.24,,,,,123.3,,,, +63,1CM9B,64,LYS,,,,,,,,,,,,,,,,,,7.72,3.99,,1.8,1.8,,1.64,,,1.64,,,2.96,2.96,,,,,,,1.41,1.41,,,,,120.9,,,, +64,1CM9B,65,LEU,,,,,,,,,,,,,,,,,,7.08,4.06,,1.17,2.03,0.65,0.84,,,,,,,,,,2.03,,,,,,,,,,123.0,,,, +65,1CM9B,66,MET,,,,,,,,,,,,,,,,,,7.93,2.92,,1.8,1.8,,,,,,,,,,,,,,,,2.0,2.0,,,,,120.7,,,, +66,1CM9B,67,GLN,,,,,,,,,,,,,,,,,,7.1,4.27,,2.22,2.22,,,,,,,,,,,,,,,,2.42,2.55,,,,,117.2,,,,114.9 +67,1CM9B,68,GLN,,,,,,,,,,,,,,,,,,7.5,4.37,,2.23,1.99,,,,,,,,,,,,,,,,2.39,2.52,,,,,120.2,,,,114.7 +68,1CM9B,69,LEU,,,,,,,,,,,,,,,,,,7.95,4.93,,2.13,1.54,0.22,0.97,,,,,,,,,,1.8,,,,,,,,,,124.6,,,, +69,1CM9B,70,PRO,,,,,,,,,,,,,,,,,,,4.62,,1.95,2.28,,3.88,,,4.01,,,,,,,,,,,2.16,2.16,,,,,,,,, +70,1CM9B,71,VAL,,,,,,,,,,,,,,,,,,7.69,3.95,1.48,,,,,,,,,,,,,,,0.58,,,0.25,,,,,,122.5,,,, +71,1CM9B,72,THR,,,,,,,,,,,,,,,,,,8.58,3.98,3.67,,,,,,,,,,,,,,,,,,1.05,,,,,,127.8,,,, +72,1CM9B,73,ALA,,,,,,,,,,,,,,,,,,8.11,4.22,1.27,,,,,,,,,,,,,,,,,,,,,,,,132.1,,,, +73,1CM9B,74,ARG,,,,,,,,,,,,,,,,,,7.82,4.02,,1.52,1.68,,2.95,,,2.95,7.01,,,,,,,,,,1.38,1.38,,,,,127.3,,,, diff --git a/train_model/test_targets/1CQMB.csv b/train_model/test_targets/1CQMB.csv index 26ef8a2..a99eb1c 100644 --- a/train_model/test_targets/1CQMB.csv +++ b/train_model/test_targets/1CQMB.csv @@ -1,99 +1,100 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1CQMB,MET,1,,4.81,,,, -1CQMB,ARG,2,8.84,4.71,,,,122.31 -1CQMB,ARG,3,8.14,5.35,,,,120.64 -1CQMB,TYR,4,9.19,5.06,,,,121.96 -1CQMB,GLU,5,9.36,5.01,,,,118.93 -1CQMB,VAL,6,9.39,4.48,,,,124.06 -1CQMB,ASN,7,9.06,5.55,,,,125.4 -1CQMB,ILE,8,9.11,4.85,,,,124.6 -1CQMB,VAL,9,8.67,4.52,,,,125.35 -1CQMB,LEU,10,9.86,5.34,,,,126.62 -1CQMB,ASN,11,8.32,,,,,118.5 -1CQMB,PRO,12,,4.47,,,, -1CQMB,ASN,13,8.32,4.81,,,,118.3 -1CQMB,LEU,14,7.18,4.38,,,,118.48 -1CQMB,ASP,15,8.67,4.7,,,,121.74 -1CQMB,GLN,16,8.55,3.94,,,,116.02 -1CQMB,SER,17,8.35,4.32,,,,116.7 -1CQMB,GLN,18,8.68,4.07,,,,124.09 -1CQMB,LEU,19,8.79,3.79,,,,121.41 -1CQMB,ALA,20,7.82,4.01,,,,119.78 -1CQMB,LEU,21,7.57,4.25,,,,119.28 -1CQMB,GLU,22,8.08,4.15,,,,116.73 -1CQMB,LYS,23,8.4,3.94,,,,116.92 -1CQMB,GLU,24,8.0,4.13,,,,121.53 -1CQMB,ILE,25,8.12,3.63,,,,121.38 -1CQMB,ILE,26,8.31,3.42,,,,121.69 -1CQMB,GLN,27,8.17,3.77,,,,118.2 -1CQMB,ARG,28,8.15,4.12,,,,118.28 -1CQMB,ALA,29,8.18,4.32,,,,123.17 -1CQMB,LEU,30,8.41,3.77,,,,116.47 -1CQMB,GLU,31,7.87,4.17,,,,117.02 -1CQMB,ASN,32,8.71,4.43,,,,120.36 -1CQMB,TYR,33,7.88,4.32,,,,116.8 -1CQMB,GLY,34,7.67,,,,,103.86 -1CQMB,ALA,35,8.37,4.96,,,,120.13 -1CQMB,ARG,36,9.07,4.58,,,,122.84 -1CQMB,VAL,37,9.11,4.01,,,,126.46 -1CQMB,GLU,38,9.22,4.39,,,,128.67 -1CQMB,LYS,39,7.82,4.67,,,,116.48 -1CQMB,VAL,40,,,,,, -1CQMB,ALA,41,,,,,, -1CQMB,ILE,42,,,,,, -1CQMB,LEU,43,,,,,, -1CQMB,GLY,44,7.84,,,,,104.74 -1CQMB,LEU,45,8.58,4.91,,,,122.08 -1CQMB,ARG,46,8.9,4.58,,,,122.77 -1CQMB,ARG,47,8.33,4.43,,,,120.04 -1CQMB,LEU,48,8.35,4.46,,,,124.57 -1CQMB,ALA,49,7.97,4.18,,,,130.42 -1CQMB,TYR,50,8.59,4.66,,,,122.11 -1CQMB,PRO,51,,4.55,,,, -1CQMB,ILE,52,8.26,4.18,,,,121.53 -1CQMB,ALA,53,8.42,4.36,,,,128.2 -1CQMB,LYS,54,8.34,4.32,,,,120.46 -1CQMB,ASP,55,8.24,,,,,121.53 -1CQMB,PRO,56,,4.54,,,, -1CQMB,GLN,57,8.35,5.11,,,,118.9 -1CQMB,GLY,58,8.72,,,,,103.28 -1CQMB,TYR,59,8.94,4.74,,,,123.13 -1CQMB,PHE,60,9.21,5.05,,,,130.12 -1CQMB,LEU,61,9.39,5.05,,,,123.19 -1CQMB,TRP,62,8.75,5.55,,,,124.67 -1CQMB,TYR,63,8.59,4.97,,,,122.94 -1CQMB,GLN,64,8.6,4.87,,,,122.67 -1CQMB,VAL,65,9.2,5.67,,,,118.75 -1CQMB,GLU,66,8.63,5.33,,,,121.1 -1CQMB,MET,67,9.48,,,,,121.85 -1CQMB,PRO,68,,4.56,,,, -1CQMB,GLU,69,10.06,4.44,,,,126.44 -1CQMB,ASP,70,8.76,4.57,,,,115.3 -1CQMB,ARG,71,7.68,4.85,,,,116.11 -1CQMB,VAL,72,6.95,3.29,,,,119.56 -1CQMB,ASN,73,8.29,4.38,,,,117.5 -1CQMB,ASP,74,7.99,4.33,,,,121.56 -1CQMB,LEU,75,7.52,3.06,,,,121.8 -1CQMB,ALA,76,7.94,3.58,,,,119.12 -1CQMB,ARG,77,7.62,3.85,,,,115.22 -1CQMB,GLU,78,7.74,4.0,,,,119.02 -1CQMB,LEU,79,8.18,4.03,,,,117.03 -1CQMB,ARG,80,7.55,3.96,,,,112.89 -1CQMB,ILE,81,7.28,3.99,,,,115.15 -1CQMB,ARG,82,6.85,4.23,,,,119.29 -1CQMB,ASP,83,8.5,4.35,,,,123.29 -1CQMB,ASN,84,8.88,4.82,,,,111.83 -1CQMB,VAL,85,7.8,4.05,,,,121.71 -1CQMB,ARG,86,9.29,4.43,,,,126.04 -1CQMB,ARG,87,7.67,4.56,,,,116.45 -1CQMB,VAL,88,8.9,4.83,,,,123.34 -1CQMB,MET,89,9.12,4.87,,,,126.84 -1CQMB,VAL,90,9.01,4.96,,,,127.36 -1CQMB,VAL,91,9.2,4.66,,,,125.86 -1CQMB,LYS,92,8.91,4.12,,,,126.59 -1CQMB,SER,93,8.05,4.4,,,,120.33 -1CQMB,GLN,94,8.81,4.32,,,,123.69 -1CQMB,GLU,95,8.48,4.58,,,,123.74 -1CQMB,PRO,96,,4.41,,,, -1CQMB,PHE,97,8.23,4.65,,,,119.74 -1CQMB,LEU,98,8.12,4.37,,,,125.43 +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1CQMB,1,MET,,,,,,,,,,,,,,,,,,,4.811,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +1,1CQMB,2,ARG,,,,,,,,,,,,,,,,,,8.836,4.715,,1.962,,,,,,,,,,,,,,,,,,,,,,,122.718,,,, +2,1CQMB,3,ARG,,,,,,,,,,,,,,,,,,8.145,5.354,,1.934,,,3.219,,,3.219,,,,,,,,,,,,,,,,,121.051,,,, +3,1CQMB,4,TYR,,,,,,,,,,,,,,,,,,9.186,5.061,,2.181,2.752,6.716,6.716,,,,,6.61,6.61,,,,,,,,,,,,,,122.362,,,, +4,1CQMB,5,GLU,,,,,,,,,,,,,,,,,,9.357,5.006,,2.018,2.018,,,,,,,,,,,,,,,,2.368,2.368,,,,,119.338,,,, +5,1CQMB,6,VAL,,,,,,,,,,,,,,,,,,9.387,4.481,2.12,,,,,,,,,,,,,,,0.679,,,0.679,,,,,,124.463,,,, +6,1CQMB,7,ASN,,,,,,,,,,,,,,,,,,9.059,5.55,,2.737,2.958,,,6.689,7.464,,,,,,,,,,,,,,,,,,125.802,111.146,,, +7,1CQMB,8,ILE,,,,,,,,,,,,,,,,,,9.108,4.851,1.895,,,1.677,,,,,,,,,,,,,0.866,1.097,0.994,,,,,,125.01,,,, +8,1CQMB,9,VAL,,,,,,,,,,,,,,,,,,8.669,4.518,1.641,,,,,,,,,,,,,,,0.103,,,0.496,,,,,,125.755,,,, +9,1CQMB,10,LEU,,,,,,,,,,,,,,,,,,9.855,5.341,,1.574,2.016,0.815,0.815,,,,,,,,,,1.718,,,,,,,,,,127.024,,,, +10,1CQMB,11,ASN,,,,,,,,,,,,,,,,,,8.316,,,2.836,2.836,,,7.289,7.524,,,,,,,,,,,,,,,,,,118.911,111.565,,, +11,1CQMB,12,PRO,,,,,,,,,,,,,,,,,,,4.471,,,,,4.068,,,4.068,,,,,,,,,,,,,,,,,,,,, +12,1CQMB,13,ASN,,,,,,,,,,,,,,,,,,8.316,4.813,,2.745,2.961,,,7.057,7.655,,,,,,,,,,,,,,,,,,118.703,113.801,,, +13,1CQMB,14,LEU,,,,,,,,,,,,,,,,,,7.181,4.382,,1.688,1.688,0.743,0.83,,,,,,,,,,1.383,,,,,,,,,,118.89,,,, +14,1CQMB,15,ASP,,,,,,,,,,,,,,,,,,8.671,4.704,,2.73,3.234,,,,,,,,,,,,,,,,,,,,,,122.145,,,, +15,1CQMB,16,GLN,,,,,,,,,,,,,,,,,,8.549,3.939,,2.154,2.154,,,,,,,,,,6.939,7.65,,,,,2.509,2.509,,,,,116.429,,,,113.036 +16,1CQMB,17,SER,,,,,,,,,,,,,,,,,,8.352,4.316,,3.998,3.998,,,,,,,,,,,,,,,,,,,,,,117.102,,,, +17,1CQMB,18,GLN,,,,,,,,,,,,,,,,,,8.683,4.065,,2.053,2.322,,,,,,,,,,6.762,7.628,,,,,2.451,2.689,,,,,124.5,,,,112.051 +18,1CQMB,19,LEU,,,,,,,,,,,,,,,,,,8.792,3.793,,1.432,1.495,0.378,,,,,,,,,,,1.324,,,,,,,,,,121.821,,,, +19,1CQMB,20,ALA,,,,,,,,,,,,,,,,,,7.823,4.014,1.571,,,,,,,,,,,,,,,,,,,,,,,,120.183,,,, +20,1CQMB,21,LEU,,,,,,,,,,,,,,,,,,7.569,4.255,,1.772,1.878,0.813,0.959,,,,,,,,,,1.695,,,,,,,,,,119.682,,,, +21,1CQMB,22,GLU,,,,,,,,,,,,,,,,,,8.076,4.146,,1.932,1.932,,,,,,,,,,,,,,,,2.099,2.66,,,,,117.135,,,, +22,1CQMB,23,LYS,,,,,,,,,,,,,,,,,,8.4,3.94,,1.955,1.955,,1.688,,,1.688,,,,,,,,,,,1.458,1.458,,,,,117.328,,,, +23,1CQMB,24,GLU,,,,,,,,,,,,,,,,,,8.002,4.134,,2.278,2.278,,,,,,,,,,,,,,,,2.444,2.444,,,,,121.932,,,, +24,1CQMB,25,ILE,,,,,,,,,,,,,,,,,,8.124,3.628,2.032,,,0.795,,,,,,,,,,,,,1.175,1.795,0.906,,,,,,121.791,,,, +25,1CQMB,26,ILE,,,,,,,,,,,,,,,,,,8.311,3.421,1.889,,,0.535,,,,,,,,,,,,,,,0.777,,,,,,122.094,,,, +26,1CQMB,27,GLN,,,,,,,,,,,,,,,,,,8.169,3.769,,2.223,2.351,,,,,,,,,,6.675,7.752,,,,,2.478,2.478,,,,,118.606,,,,110.959 +27,1CQMB,28,ARG,,,,,,,,,,,,,,,,,,8.146,4.125,,1.94,1.94,,3.265,,,3.265,,,,,,,,,,,1.802,1.802,,,,,118.685,,,, +28,1CQMB,29,ALA,,,,,,,,,,,,,,,,,,8.176,4.318,1.465,,,,,,,,,,,,,,,,,,,,,,,,123.579,,,, +29,1CQMB,30,LEU,,,,,,,,,,,,,,,,,,8.415,3.774,,2.006,2.006,0.199,1.088,,,,,,,,,,1.653,,,,,,,,,,116.873,,,, +30,1CQMB,31,GLU,,,,,,,,,,,,,,,,,,7.865,4.172,,2.116,2.223,,,,,,,,,,,,,,,,2.352,2.539,,,,,117.422,,,, +31,1CQMB,32,ASN,,,,,,,,,,,,,,,,,,8.715,4.434,,2.663,2.981,,,6.727,7.217,,,,,,,,,,,,,,,,,,120.768,111.857,,, +32,1CQMB,33,TYR,,,,,,,,,,,,,,,,,,7.882,4.321,,2.67,3.317,7.426,7.426,,,,,6.745,6.745,,,,,,,,,,,,,,117.207,,,, +33,1CQMB,34,GLY,,,,,,,,,,,,,,,,,,7.668,3.9165,,,,,,,,,,,,,,,,,,,,,,,,,104.268,,,, +34,1CQMB,35,ALA,,,,,,,,,,,,,,,,,,8.373,4.955,1.184,,,,,,,,,,,,,,,,,,,,,,,,120.534,,,, +35,1CQMB,36,ARG,,,,,,,,,,,,,,,,,,9.073,4.582,,1.752,1.92,,,,,,,,,,,,,,,,1.535,1.535,,,,,123.245,,,, +36,1CQMB,37,VAL,,,,,,,,,,,,,,,,,,9.105,4.011,2.188,,,,,,,,,,,,,,,1.004,,,1.004,,,,,,126.869,,,, +37,1CQMB,38,GLU,,,,,,,,,,,,,,,,,,9.217,4.395,,1.886,2.098,,,,,,,,,,,,,,,,2.324,2.324,,,,,129.074,,,, +38,1CQMB,39,LYS,,,,,,,,,,,,,,,,,,7.822,4.672,,2.023,2.023,,1.851,,,1.851,,,,,,,,,,,1.525,1.525,,,,,116.882,,,, +39,1CQMB,40,VAL,,,,,,,,,,,,,,,,,,8.412,4.892,1.883,,,,,,,,,,,,,,,0.711,,,0.711,,,,,,121.731,,,, +40,1CQMB,41,GLU,,,,,,,,,,,,,,,,,,9.523,4.688,,1.907,1.907,,,,,,,,,,,,,,,,1.999,2.144,,,,,126.064,,,, +41,1CQMB,42,GLU,,,,,,,,,,,,,,,,,,9.049,4.658,,2.009,2.009,,,,,,,,,,,,,,,,2.183,2.183,,,,,126.962,,,, +42,1CQMB,43,LEU,,,,,,,,,,,,,,,,,,7.887,4.252,,1.572,1.706,0.844,1.114,,,,,,,,,,1.368,,,,,,,,,,126.929,,,, +43,1CQMB,44,GLY,,,,,,,,,,,,,,,,,,7.839,3.16,,,,,,,,,,,,,,,,,,,,,,,,,105.145,,,, +44,1CQMB,45,LEU,,,,,,,,,,,,,,,,,,8.579,4.906,,1.751,1.751,0.994,0.994,,,,,,,,,,1.503,,,,,,,,,,122.487,,,, +45,1CQMB,46,ARG,,,,,,,,,,,,,,,,,,8.899,4.584,,1.367,1.61,,,,,,,,,,,,,,,,1.127,1.214,,,,,123.175,,,, +46,1CQMB,47,ARG,,,,,,,,,,,,,,,,,,8.33,4.429,,1.827,1.827,,,,,,,,,,,,,,,,1.591,1.72,,,,,120.447,,,, +47,1CQMB,48,LEU,,,,,,,,,,,,,,,,,,8.348,4.458,,1.638,1.638,0.832,0.832,,,,,,,,,,1.383,,,,,,,,,,124.979,,,, +48,1CQMB,49,ALA,,,,,,,,,,,,,,,,,,7.975,4.176,1.356,,,,,,,,,,,,,,,,,,,,,,,,130.824,,,, +49,1CQMB,50,TYR,,,,,,,,,,,,,,,,,,8.587,4.656,,3.144,3.144,,,,,,,,,,,,,,,,,,,,,,122.514,,,, +50,1CQMB,51,PRO,,,,,,,,,,,,,,,,,,,4.554,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +51,1CQMB,52,ILE,,,,,,,,,,,,,,,,,,8.262,4.182,1.879,,,,,,,,,,,,,,,,1.256,1.554,0.973,,,,,,121.932,,,, +52,1CQMB,53,ALA,,,,,,,,,,,,,,,,,,8.42,4.359,1.421,,,,,,,,,,,,,,,,,,,,,,,,128.607,,,, +53,1CQMB,54,LYS,,,,,,,,,,,,,,,,,,8.338,4.32,,1.749,1.749,,,,,,,,,,,,,,,,1.431,1.431,,,,,120.865,,,, +54,1CQMB,55,ASP,,,,,,,,,,,,,,,,,,8.242,,,2.51,2.759,,,,,,,,,,,,,,,,,,,,,,121.94,,,, +55,1CQMB,56,PRO,,,,,,,,,,,,,,,,,,,4.541,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +56,1CQMB,57,GLN,,,,,,,,,,,,,,,,,,8.346,5.113,,1.939,2.147,,,,,,,,,,6.737,7.448,,,,,2.37,2.37,,,,,119.306,,,,111.311 +57,1CQMB,58,GLY,,,,,,,,,,,,,,,,,,8.724,3.9535,,,,,,,,,,,,,,,,,,,,,,,,,103.688,,,, +58,1CQMB,59,TYR,,,,,,,,,,,,,,,,,,8.941,4.741,,2.512,3.158,6.983,6.983,,,,,,,,,,,,,,,,,,,,123.537,,,, +59,1CQMB,60,PHE,,,,,,,,,,,,,,,,,,9.215,5.054,,2.852,3.26,7.45,7.45,,,,,,,,,,,,,,,,,,,,130.526,,,, +60,1CQMB,61,LEU,,,,,,,,,,,,,,,,,,9.388,5.047,,1.737,1.969,1.104,1.104,,,,,,,,,,1.855,,,,,,,,,,123.595,,,, +61,1CQMB,62,TRP,,,,,,,,,,,,,,,,,,8.752,5.554,,3.173,3.28,7.521,,,,,,10.475,,7.405,,,,,,,,,,,7.339,,125.081,,,130.888, +62,1CQMB,63,TYR,,,,,,,,,,,,,,,,,,8.592,4.972,,2.501,2.658,6.89,6.89,,,,,6.615,6.615,,,,,,,,,,,,,,123.346,,,, +63,1CQMB,64,GLN,,,,,,,,,,,,,,,,,,8.604,4.866,,1.826,1.826,,,,,,,,,,7.014,7.724,,,,,2.031,2.247,,,,,123.079,,,,112.806 +64,1CQMB,65,VAL,,,,,,,,,,,,,,,,,,9.204,5.672,2.037,,,,,,,,,,,,,,,0.684,,,0.834,,,,,,119.156,,,, +65,1CQMB,66,GLU,,,,,,,,,,,,,,,,,,8.635,5.333,,1.88,1.88,,,,,,,,,,,,,,,,2.134,2.134,,,,,121.502,,,, +66,1CQMB,67,MET,,,,,,,,,,,,,,,,,,9.48,,,,,,,,,,,,,,,,,,,,,,,,,,122.258,,,, +67,1CQMB,68,PRO,,,,,,,,,,,,,,,,,,,4.562,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +68,1CQMB,69,GLU,,,,,,,,,,,,,,,,,,10.059,4.442,,2.138,2.214,,,,,,,,,,,,,,,,2.52,2.52,,,,,126.845,,,, +69,1CQMB,70,ASP,,,,,,,,,,,,,,,,,,8.763,4.568,,2.762,2.888,,,,,,,,,,,,,,,,,,,,,,115.71,,,, +70,1CQMB,71,ARG,,,,,,,,,,,,,,,,,,7.679,4.853,,,,,,,,,,,,,,,,,,,,,,,,,116.513,,,, +71,1CQMB,72,VAL,,,,,,,,,,,,,,,,,,6.949,3.287,1.665,,,,,,,,,,,,,,,0.463,,,0.564,,,,,,119.962,,,, +72,1CQMB,73,ASN,,,,,,,,,,,,,,,,,,8.292,4.378,,2.713,2.819,,,6.942,7.67,,,,,,,,,,,,,,,,,,117.91,112.953,,, +73,1CQMB,74,ASP,,,,,,,,,,,,,,,,,,7.985,4.325,,2.622,2.816,,,,,,,,,,,,,,,,,,,,,,121.962,,,, +74,1CQMB,75,LEU,,,,,,,,,,,,,,,,,,7.519,3.06,,1.679,1.679,0.596,0.953,,,,,,,,,,,,,,,,,,,,122.206,,,, +75,1CQMB,76,ALA,,,,,,,,,,,,,,,,,,7.936,3.582,1.314,,,,,,,,,,,,,,,,,,,,,,,,119.529,,,, +76,1CQMB,77,ARG,,,,,,,,,,,,,,,,,,7.619,3.852,,1.913,1.913,,3.2,,,3.2,,,,,,,,,,,1.562,1.724,,,,,115.626,,,, +77,1CQMB,78,GLU,,,,,,,,,,,,,,,,,,7.739,4.0,,1.991,1.991,,,,,,,,,,,,,,,,2.267,2.267,,,,,119.427,,,, +78,1CQMB,79,LEU,,,,,,,,,,,,,,,,,,8.183,4.033,,1.926,1.926,0.586,1.126,,,,,,,,,,,,,,,,,,,,117.433,,,, +79,1CQMB,80,ARG,,,,,,,,,,,,,,,,,,7.546,3.96,,1.815,1.815,,3.157,,,3.157,,,,,,,,,,,,,,,,,113.295,,,, +80,1CQMB,81,ILE,,,,,,,,,,,,,,,,,,7.28,3.987,2.016,,,0.825,,,,,,,,,,,,,1.385,1.613,0.978,,,,,,115.559,,,, +81,1CQMB,82,ARG,,,,,,,,,,,,,,,,,,6.846,4.231,,1.782,2.289,,3.428,,,3.428,,,,,,,,,,,1.995,1.995,,,,,119.695,,,, +82,1CQMB,83,ASP,,,,,,,,,,,,,,,,,,8.502,4.346,,2.614,2.614,,,,,,,,,,,,,,,,,,,,,,123.697,,,, +83,1CQMB,84,ASN,,,,,,,,,,,,,,,,,,8.883,4.822,,2.624,2.788,,,7.326,8.037,,,,,,,,,,,,,,,,,,112.236,115.598,,, +84,1CQMB,85,VAL,,,,,,,,,,,,,,,,,,7.8,4.048,2.376,,,,,,,,,,,,,,,0.731,,,0.847,,,,,,122.112,,,, +85,1CQMB,86,ARG,,,,,,,,,,,,,,,,,,9.285,4.432,,,,,,,,,,,,,,,,,,,,,,,,,126.445,,,, +86,1CQMB,87,ARG,,,,,,,,,,,,,,,,,,7.671,4.556,,1.581,1.69,,3.24,,,3.24,,,,,,,,,,,1.46,1.46,,,,,116.855,,,, +87,1CQMB,88,VAL,,,,,,,,,,,,,,,,,,8.904,4.834,1.833,,,,,,,,,,,,,,,0.741,,,0.822,,,,,,123.751,,,, +88,1CQMB,89,MET,,,,,,,,,,,,,,,,,,9.119,4.869,,2.006,2.146,,,,,,,,,,,,,,,,2.531,2.531,,,,,127.251,,,, +89,1CQMB,90,VAL,,,,,,,,,,,,,,,,,,9.007,4.962,1.915,,,,,,,,,,,,,,,0.717,,,0.717,,,,,,127.769,,,, +90,1CQMB,91,VAL,,,,,,,,,,,,,,,,,,9.195,4.66,2.213,,,,,,,,,,,,,,,1.023,,,1.023,,,,,,126.267,,,, +91,1CQMB,92,LYS,,,,,,,,,,,,,,,,,,8.914,4.124,,1.801,1.801,,1.695,,,1.695,,,,,,,,,,,1.434,1.434,,,,,126.996,,,, +92,1CQMB,93,SER,,,,,,,,,,,,,,,,,,8.046,4.396,,3.515,3.728,,,,,,,,,,,,,,,,,,,,,,120.732,,,, +93,1CQMB,94,GLN,,,,,,,,,,,,,,,,,,8.806,4.316,,2.022,2.158,,,,,,,,,,6.905,7.683,,,,,2.414,2.414,,,,,124.1,,,,112.884 +94,1CQMB,95,GLU,,,,,,,,,,,,,,,,,,8.481,4.579,,1.873,1.873,,,,,,,,,,,,,,,,2.036,2.304,,,,,124.145,,,, +95,1CQMB,96,PRO,,,,,,,,,,,,,,,,,,,4.408,,2.014,2.244,,3.744,,,3.744,,,,,,,,,,,1.814,1.814,,,,,,,,, +96,1CQMB,97,PHE,,,,,,,,,,,,,,,,,,8.234,4.647,,3.111,3.111,7.293,7.293,,,,,,,,,,,,,,,,,,,,120.145,,,, +97,1CQMB,98,LEU,,,,,,,,,,,,,,,,,,8.115,4.368,,1.567,1.567,0.892,0.892,,,,,,,,,,,,,,,,,,,,125.838,,,, +98,1CQMB,99,ALA,,,,,,,,,,,,,,,,,,7.765,4.074,1.34,,,,,,,,,,,,,,,,,,,,,,,,130.897,,,, diff --git a/train_model/test_targets/1CY5A.csv b/train_model/test_targets/1CY5A.csv index 502a723..c3e666e 100644 --- a/train_model/test_targets/1CY5A.csv +++ b/train_model/test_targets/1CY5A.csv @@ -1,93 +1,95 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1CY5A,MET,1,8.11,4.09,,55.37,,124.01 -1CY5A,ASP,2,9.39,4.28,,54.77,,127.51 -1CY5A,ALA,3,8.69,3.83,,55.27,18.0,126.41 -1CY5A,LYS,4,8.54,3.87,,59.27,,116.81 -1CY5A,ALA,5,6.74,3.67,,54.57,16.4,123.31 -1CY5A,ARG,6,7.9,3.72,,59.77,,118.81 -1CY5A,ASN,7,8.61,4.33,,55.57,,114.61 -1CY5A,CYS,8,7.71,4.14,,63.77,,121.81 -1CY5A,LEU,9,7.86,3.94,,57.97,,118.51 -1CY5A,LEU,10,8.16,3.87,,57.57,,115.11 -1CY5A,GLN,11,8.3,3.81,,58.07,,119.61 -1CY5A,HIS,12,7.29,5.08,,55.27,,114.61 -1CY5A,ARG,13,7.37,3.86,,60.77,,121.41 -1CY5A,GLU,14,8.68,3.86,,59.57,,118.51 -1CY5A,ALA,15,7.73,2.68,,54.57,17.3,122.21 -1CY5A,LEU,16,7.91,3.88,,57.77,,116.81 -1CY5A,GLU,17,8.5,3.64,,58.37,,115.91 -1CY5A,LYS,18,7.28,3.95,,58.47,,114.61 -1CY5A,ASP,19,6.95,4.96,,55.07,,114.21 -1CY5A,ILE,20,7.52,3.65,,63.27,,113.11 -1CY5A,LYS,21,7.37,4.5,,55.07,,123.31 -1CY5A,THR,22,,3.64,,66.27,69.2, -1CY5A,SER,23,,4.42,,,, -1CY5A,TYR,24,7.46,4.39,,59.07,,119.21 -1CY5A,ILE,25,7.27,3.8,,62.77,,117.01 -1CY5A,MET,26,8.44,3.74,,61.07,,117.51 -1CY5A,ASP,27,7.79,4.19,,57.77,,118.31 -1CY5A,HIS,28,7.21,4.29,,58.57,,116.81 -1CY5A,MET,29,7.65,4.21,,59.27,,117.51 -1CY5A,ILE,30,8.95,4.04,,64.27,,121.81 -1CY5A,SER,31,7.8,4.05,,61.47,,117.91 -1CY5A,ASP,32,7.93,4.36,,55.27,,118.31 -1CY5A,GLY,33,7.54,,,44.47,,104.81 -1CY5A,PHE,34,7.69,4.71,,58.67,,117.51 -1CY5A,LEU,35,7.05,4.64,,53.27,,119.61 -1CY5A,THR,36,8.96,4.63,,,71.2,116.21 -1CY5A,ILE,37,8.58,3.95,,63.77,,119.91 -1CY5A,SER,38,7.98,4.19,,61.27,,115.51 -1CY5A,GLU,39,7.57,3.73,,59.37,,123.81 -1CY5A,GLU,40,8.23,3.93,,59.27,,120.71 -1CY5A,GLU,41,8.03,3.94,,,,118.11 -1CY5A,LYS,42,7.33,3.89,,58.77,,118.81 -1CY5A,VAL,43,7.78,3.43,,66.97,31.7,119.41 -1CY5A,ARG,44,8.35,3.64,,58.77,,116.41 -1CY5A,ASN,45,7.37,4.43,,53.67,,113.81 -1CY5A,GLU,46,7.74,4.52,,54.07,,121.41 -1CY5A,PRO,47,,,,,, -1CY5A,THR,48,6.77,4.81,,58.47,73.1,105.11 -1CY5A,GLN,49,,,,,, -1CY5A,GLN,50,,4.29,,,, -1CY5A,GLN,51,7.6,4.07,,,,117.51 -1CY5A,ARG,52,8.44,3.94,,57.37,,122.81 -1CY5A,ALA,53,8.13,3.63,,55.37,18.7,121.81 -1CY5A,ALA,54,8.42,3.98,,54.77,18.4,118.51 -1CY5A,MET,55,7.82,4.24,,56.87,,118.11 -1CY5A,LEU,56,8.2,3.92,,57.77,,120.71 -1CY5A,ILE,57,8.11,3.14,,65.07,,118.11 -1CY5A,LYS,58,7.8,3.73,,60.07,,119.21 -1CY5A,MET,59,7.95,3.95,,58.57,,116.81 -1CY5A,ILE,60,8.18,3.23,,65.07,,120.91 -1CY5A,LEU,61,8.02,3.77,,57.27,,118.11 -1CY5A,LYS,62,7.02,4.41,,55.77,,116.41 -1CY5A,LYS,63,7.83,4.57,,55.77,,122.01 -1CY5A,ASP,64,7.54,4.52,,52.27,,117.91 -1CY5A,ASN,65,8.53,4.24,,55.77,,119.01 -1CY5A,ASP,66,8.11,4.04,,57.07,,118.51 -1CY5A,SER,67,7.88,4.0,,62.47,,118.11 -1CY5A,TYR,68,7.55,3.76,,61.97,,124.21 -1CY5A,VAL,69,7.95,3.41,,67.07,,118.81 -1CY5A,SER,70,7.66,4.27,,61.57,,114.21 -1CY5A,PHE,71,8.17,4.38,,60.27,,121.41 -1CY5A,TYR,72,8.43,3.46,,61.97,,120.31 -1CY5A,ASN,73,8.85,4.0,,55.27,,117.21 -1CY5A,ALA,74,8.39,3.56,,55.27,19.5,125.31 -1CY5A,LEU,75,7.96,3.69,,57.77,,117.71 -1CY5A,LEU,76,7.57,3.43,,57.67,,118.31 -1CY5A,HIS,77,8.39,4.06,,58.77,,119.41 -1CY5A,GLU,78,7.6,4.29,,54.77,,114.41 -1CY5A,GLY,79,7.45,,,45.57,,105.51 -1CY5A,TYR,80,8.32,4.73,,55.77,,123.31 -1CY5A,LYS,81,7.7,3.56,,59.97,,121.21 -1CY5A,ASP,82,8.41,4.29,,56.77,,119.41 -1CY5A,LEU,83,7.68,3.95,,56.77,,120.11 -1CY5A,ALA,84,8.18,3.67,,55.17,17.0,120.11 -1CY5A,ALA,85,7.57,4.11,,54.77,17.5,118.31 -1CY5A,LEU,86,7.17,3.79,,56.77,,117.21 -1CY5A,LEU,87,7.29,4.63,,54.77,,114.61 -1CY5A,HIS,88,8.12,3.69,,60.07,,122.91 -1CY5A,ASP,89,8.28,4.28,,56.57,,117.21 -1CY5A,GLY,90,7.47,,,44.27,,105.11 -1CY5A,ILE,91,6.89,3.72,,59.07,,120.51 -1CY5A,PRO,92,,,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1CY5A,1,MET,,55.3,,,,,,,,,,,,,,,,8.11,4.09,,1.71,2.05,,,,,,,,,,,,,,,,2.24,2.52,,,,,123.5,,,, +1,1CY5A,2,ASP,,54.7,,,,,,,,,,,,,,,,9.39,4.28,,2.56,2.64,,,,,,,,,,,,,,,,,,,,,,127.0,,,, +2,1CY5A,3,ALA,,55.2,18.0,,,,,,,,,,,,,,,8.69,3.83,1.33,,,,,,,,,,,,,,,,,,,,,,,,125.9,,,, +3,1CY5A,4,LYS,,59.2,,,,,,,,,,,,,,,,8.54,3.87,,1.66,1.73,,1.53,,,1.53,,,,,,,,,,,1.21,1.38,,,,,116.3,,,, +4,1CY5A,5,ALA,,54.5,16.4,,,,,,,,,,,,,,,6.74,3.67,0.62,,,,,,,,,,,,,,,,,,,,,,,,122.8,,,, +5,1CY5A,6,ARG,,59.7,,,,,,,,,,,,,,,,7.9,3.72,,1.59,1.59,,3.17,,,3.17,,,,,,,,,,,1.42,1.42,,,,,118.3,,,, +6,1CY5A,7,ASN,,55.5,,,,,,,,,,,,,,,,8.61,4.33,,2.67,2.76,,,,,,,,,,,,,,,,,,,,,,114.1,,,, +7,1CY5A,8,CYS,,63.7,,,,,,,,,,,,,,,,7.71,4.14,,3.18,3.29,,,,,,,,,,,,,,,,,,,,,,121.3,,,, +8,1CY5A,9,LEU,,57.9,,,24.5,25.7,,,,,,,,,,,,7.86,3.94,,1.76,1.97,0.73,0.74,,,,,,,,,,1.48,,,,,,,,,,118.0,,,, +9,1CY5A,10,LEU,,57.5,,,23.0,,,,,,,,,,,,,8.16,3.87,,1.76,1.82,0.78,0.78,,,,,,,,,,1.35,,,,,,,,,,114.6,,,, +10,1CY5A,11,GLN,,58.0,,,,,,,,,,,,,,,,8.3,3.81,,1.57,1.73,,,,,,,,,,,,,,,,1.94,1.94,,,,,119.1,,,, +11,1CY5A,12,HIS,,55.2,,,,,,,,,,,,,,,,7.29,5.08,,2.65,3.27,,7.27,,,,,7.8,,,,,,,,,,,,,,,114.1,,,, +12,1CY5A,13,ARG,,60.7,,,,,,,,,,,,,,,,7.37,3.86,,1.9,2.11,,,,,,,,,,,,,,,,1.53,1.69,,,,,120.9,,,, +13,1CY5A,14,GLU,,59.5,,,,,,,,,,,,,,,,8.68,3.86,,1.93,1.93,,,,,,,,,,,,,,,,2.14,2.24,,,,,118.0,,,, +14,1CY5A,15,ALA,,54.5,17.3,,,,,,,,,,,,,,,7.73,2.68,1.37,,,,,,,,,,,,,,,,,,,,,,,,121.7,,,, +15,1CY5A,16,LEU,,57.7,,,26.5,22.5,,,,,,,,,,,,7.91,3.88,,1.81,2.05,0.92,0.75,,,,,,,,,,1.2,,,,,,,,,,116.3,,,, +16,1CY5A,17,GLU,,58.3,,,,,,,,,,,,,,,,8.5,3.64,,1.86,1.96,,,,,,,,,,,,,,,,2.51,2.51,,,,,115.4,,,, +17,1CY5A,18,LYS,,58.4,,,,,,,,,,,,,,,,7.28,3.95,,1.76,1.76,,1.64,,,1.64,,,,,,,,,,,1.45,1.45,,,,,114.1,,,, +18,1CY5A,19,ASP,,55.0,,,,,,,,,,,,,,,,6.95,4.96,,2.38,2.61,,,,,,,,,,,,,,,,,,,,,,113.7,,,, +19,1CY5A,20,ILE,,63.2,,,14.0,,,,,,,,16.9,,,,,7.52,3.65,1.29,,,0.63,,,,,,,,,,,,,0.95,0.95,0.31,,,,,,112.6,,,, +20,1CY5A,21,LYS,,55.0,,,,,,,,,,,,,,,,7.37,4.5,,1.81,1.95,,1.56,,,1.65,,,,,,,,,,,1.34,1.53,,,,,122.8,,,, +21,1CY5A,22,THR,,66.2,69.2,,,,,,,,,,21.2,,,,,,3.64,4.04,,,,,,,,,,,,,,,,,,1.1,,,,,,,,,, +22,1CY5A,23,SER,,,,,,,,,,,,,,,,,,,4.42,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +23,1CY5A,24,TYR,,59.0,,,,,,,,,,,,,,,,7.46,4.39,,2.93,3.14,7.16,7.16,,,,,6.77,6.77,,,,,,,,,,,,,,118.7,,,, +24,1CY5A,25,ILE,,62.7,,,12.1,,,,,,,,17.5,,,,,7.27,3.8,1.81,,,0.7,,,,,,,,,,,,,1.39,1.39,0.89,,,,,,116.5,,,, +25,1CY5A,26,MET,,61.0,,,,,16.0,,,,,,,,,,,8.44,3.74,,2.47,2.47,,,,,,1.66,,,,,,,,,,1.88,2.95,,,,,117.0,,,, +26,1CY5A,27,ASP,,57.7,,,,,,,,,,,,,,,,7.79,4.19,,2.42,2.48,,,,,,,,,,,,,,,,,,,,,,117.8,,,, +27,1CY5A,28,HIS,,58.5,,,,,,,,,,,,,,,,7.21,4.29,,3.18,3.5,,,,,,,,,,,,,,,,,,,,,,116.3,,,, +28,1CY5A,29,MET,,59.2,,,,,,,,,,,,,,,,7.65,4.21,,1.94,2.06,,,,,,,,,,,,,,,,2.71,2.71,,,,,117.0,,,, +29,1CY5A,30,ILE,,64.2,,,13.3,,,,,,,,16.5,,,,,8.95,4.04,1.77,,,0.6,,,,,,,,,,,,,1.46,1.63,0.76,,,,,,121.3,,,, +30,1CY5A,31,SER,,61.4,,,,,,,,,,,,,,,,7.8,4.05,,3.96,3.96,,,,,,,,,,,,,,,,,,,,,,117.4,,,, +31,1CY5A,32,ASP,,55.2,,,,,,,,,,,,,,,,7.93,4.36,,2.89,2.98,,,,,,,,,,,,,,,,,,,,,,117.8,,,, +32,1CY5A,33,GLY,,44.4,,,,,,,,,,,,,,,,7.54,3.71,,,,,,,,,,,,,,,,,,,,,,,,,104.3,,,, +33,1CY5A,34,PHE,,58.6,,,,,,,,,,,,,,,,7.69,4.71,,2.37,3.76,7.24,7.24,,,,,7.24,7.24,,,,,,,,,,,7.23,,,117.0,,,, +34,1CY5A,35,LEU,,53.2,,,25.7,,,,,,,,,,,,,7.05,4.64,,1.47,1.75,0.77,0.77,,,,,,,,,,1.1,,,,,,,,,,119.1,,,, +35,1CY5A,36,THR,,,71.2,,,,,,,,,,21.2,,,,,8.96,4.63,4.59,,,,,,,,,,,,,,,,,,1.11,,,,,,115.7,,,, +36,1CY5A,37,ILE,,63.7,,,12.4,,,,,,,,17.2,,,,,8.58,3.95,1.85,,,0.8,,,,,,,,,,,,,1.27,1.48,0.9,,,,,,119.4,,,, +37,1CY5A,38,SER,,61.2,,,,,,,,,,,,,,,,7.98,4.19,,3.75,3.75,,,,,,,,,,,,,,,,,,,,,,115.0,,,, +38,1CY5A,39,GLU,,59.3,,,,,,,,,,,,,,,,7.57,3.73,,1.83,2.17,,,,,,,,,,,,,,,,2.33,2.33,,,,,123.3,,,, +39,1CY5A,40,GLU,,59.2,,,,,,,,,,,,,,,,8.23,3.93,,2.42,2.42,,,,,,,,,,,,,,,,,,,,,,120.2,,,, +40,1CY5A,41,GLU,,,,,,,,,,,,,,,,,,8.03,3.94,,1.91,2.04,,,,,,,,,,,,,,,,,,,,,,117.6,,,, +41,1CY5A,42,LYS,,58.7,,,,,,,,,,,,,,,,7.33,3.89,,1.56,1.86,,1.48,,,1.48,,,,,,,,,,,1.34,1.34,,,,,118.3,,,, +42,1CY5A,43,VAL,,66.9,31.7,,,,,,,,,21.5,22.5,,,,,7.78,3.43,1.95,,,,,,,,,,,,,,,0.96,,,0.84,,,,,,118.9,,,, +43,1CY5A,44,ARG,,58.7,,,,,,,,,,,,,,,,8.35,3.64,,1.69,1.69,,,,,,,,,,,,,,,,1.54,1.54,,,,,115.9,,,, +44,1CY5A,45,ASN,,53.6,,,,,,,,,,,,,,,,7.37,4.43,,2.69,2.8,,,,,,,,,,,,,,,,,,,,,,113.3,,,, +45,1CY5A,46,GLU,,54.0,,,,,,,,,,,,,,,,7.74,4.52,,1.82,2.19,,,,,,,,,,,,,,,,2.42,2.42,,,,,120.9,,,, +46,1CY5A,48,THR,,58.4,73.1,,,,,,,,,,,,,,,6.77,4.81,4.54,,,,,,,,,,,,,,,,,,1.18,,,,,,104.6,,,, +47,1CY5A,50,GLN,,,,,,,,,,,,,,,,,,,4.29,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +48,1CY5A,51,GLN,,,,,,,,,,,,,,,,,,7.6,4.07,,1.86,2.22,,,,,,,,,,,,,,,,2.47,2.47,,,,,117.0,,,, +49,1CY5A,52,ARG,,57.3,,,,,,,,,,,,,,,,8.44,3.94,,2.02,2.02,,,,,,,,,,,,,,,,1.66,1.66,,,,,122.3,,,, +50,1CY5A,53,ALA,,55.3,18.7,,,,,,,,,,,,,,,8.13,3.63,1.49,,,,,,,,,,,,,,,,,,,,,,,,121.3,,,, +51,1CY5A,54,ALA,,54.7,18.4,,,,,,,,,,,,,,,8.42,3.98,1.34,,,,,,,,,,,,,,,,,,,,,,,,118.0,,,, +52,1CY5A,55,MET,,56.8,,,,,16.7,,,,,,,,,,,7.82,4.24,,2.24,2.4,,,,,,1.97,,,,,,,,,,,,,,,,117.6,,,, +53,1CY5A,56,LEU,,57.7,,,,,,,,,,,,,,,,8.2,3.92,,1.95,1.95,0.81,0.81,,,,,,,,,,1.4,,,,,,,,,,120.2,,,, +54,1CY5A,57,ILE,,65.0,,,14.0,,,,,,,,16.9,,,,,8.11,3.14,1.9,,,0.74,,,,,,,,,,,,,0.97,1.52,0.68,,,,,,117.6,,,, +55,1CY5A,58,LYS,,60.0,,,,,,,,,,,,,,,,7.8,3.73,,1.9,1.9,,,,,,,,,,,,,,,,1.26,1.26,,,,,118.7,,,, +56,1CY5A,59,MET,,58.5,,,,,15.7,,,,,,,,,,,7.95,3.95,,1.66,2.2,,,,,,1.93,,,,,,,,,,2.49,2.6,,,,,116.3,,,, +57,1CY5A,60,ILE,,65.0,,,12.7,,,,,,,,16.8,,,,,8.18,3.23,1.48,,,-0.11,,,,,,,,,,,,,0.57,0.56,0.44,,,,,,120.4,,,, +58,1CY5A,61,LEU,,57.2,,,17.5,24.7,,,,,,,,,,,,8.02,3.77,,1.6,1.87,0.41,0.86,,,,,,,,,,1.38,,,,,,,,,,117.6,,,, 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-1D03A,GLN,10,10.98,4.61,,,,131.57 -1D03A,THR,11,9.67,4.8,,,,111.07 -1D03A,GLY,12,8.29,,,,,112.17 -1D03A,VAL,13,10.79,3.65,,,,130.67 -1D03A,THR,14,11.1,3.71,,,,120.57 -1D03A,GLN,15,6.62,2.94,,,,118.57 -1D03A,THR,16,7.81,4.41,,,,116.87 -1D03A,ILE,17,8.32,3.49,,,,122.67 -1D03A,ALA,18,,,,,, -1D03A,GLU,19,,,,,, -1D03A,SER,20,8.74,4.36,,,,113.97 -1D03A,ILE,21,8.67,3.38,,,,124.17 -1D03A,GLN,22,8.41,3.71,,,,118.97 -1D03A,GLN,23,8.1,3.94,,,,118.27 -1D03A,GLU,24,8.51,4.01,,,,122.27 -1D03A,PHE,25,8.06,3.91,,,,116.67 -1D03A,GLY,26,7.59,,,,,102.57 -1D03A,GLY,27,8.44,,,,,108.77 -1D03A,GLU,28,9.16,4.49,,,,119.77 -1D03A,SER,29,8.74,4.36,,,,113.97 -1D03A,ILE,30,7.76,4.3,,,,121.07 -1D03A,VAL,31,7.51,4.61,,,,118.47 -1D03A,ASP,32,8.41,4.91,,,,126.47 -1D03A,LEU,33,8.66,4.6,,,,124.27 -1D03A,ASN,34,8.69,4.74,,,,122.87 -1D03A,ASP,35,8.42,3.55,,,,124.77 -1D03A,ILE,36,9.49,3.79,,,,132.27 -1D03A,ALA,37,8.57,3.83,,,,123.77 -1D03A,ASN,38,7.59,4.9,,,,112.27 -1D03A,ALA,39,7.17,4.57,,,,122.77 -1D03A,ASP,40,6.96,4.16,,,,119.07 -1D03A,ALA,41,9.06,3.65,,,,125.97 -1D03A,SER,42,8.16,3.86,,,,107.97 -1D03A,ASP,43,8.25,4.51,,,,125.07 -1D03A,LEU,44,7.52,3.86,,,,118.47 -1D03A,ASN,45,7.36,4.16,,,,111.87 -1D03A,ALA,46,7.1,3.95,,,,118.47 -1D03A,TYR,47,6.81,4.61,,,,114.37 -1D03A,ASP,48,9.23,4.51,,,,122.27 -1D03A,TYR,49,7.09,5.34,,,,116.97 -1D03A,LEU,50,8.61,5.66,,,,122.97 -1D03A,ILE,51,8.87,5.04,,,,118.57 -1D03A,ILE,52,9.56,5.03,,,,130.97 -1D03A,GLY,53,9.33,,,,,113.37 -1D03A,CYS,54,8.08,5.27,,,,125.07 -1D03A,PRO,55,,,,,, -1D03A,THR,56,7.11,4.56,,,,112.47 -1D03A,TRP,57,,,,,, -1D03A,GLY,58,,,,,, -1D03A,VAL,59,,,,,, -1D03A,GLY,60,7.96,,,,,106.07 -1D03A,GLU,61,8.54,4.61,,,,117.87 -1D03A,LEU,62,8.42,3.85,,,,117.57 -1D03A,GLN,63,5.64,4.01,,,,119.77 -1D03A,SER,64,8.45,3.98,,,, -1D03A,ASP,65,7.49,4.51,,,,118.77 -1D03A,TRP,66,7.35,4.51,,,,121.07 -1D03A,GLU,67,8.41,3.96,,,,120.07 -1D03A,GLY,68,7.81,,,,,103.07 -1D03A,ILE,69,7.15,4.63,,,,117.57 -1D03A,TYR,70,7.73,4.01,,,,124.37 -1D03A,ASP,71,8.79,4.43,,,,116.97 -1D03A,ASP,72,8.02,4.78,,,,118.57 -1D03A,LEU,73,7.66,3.99,,,,121.07 -1D03A,ASP,74,7.78,4.49,,,,113.37 -1D03A,SER,75,7.76,4.41,,,,113.37 -1D03A,VAL,76,7.81,3.61,,,,126.67 -1D03A,ASN,77,8.28,4.88,,,,123.57 -1D03A,PHE,78,8.41,4.22,,,,124.07 -1D03A,GLN,79,8.02,3.96,,,,120.27 -1D03A,GLY,80,8.46,,,,,113.87 -1D03A,LYS,81,7.98,4.61,,,,119.97 -1D03A,LYS,82,7.98,5.46,,,,123.47 -1D03A,VAL,83,8.61,5.09,,,,123.97 -1D03A,ALA,84,8.8,5.64,,,,129.17 -1D03A,TYR,85,11.08,5.6,,,,119.67 -1D03A,PHE,86,8.84,5.11,,,,112.17 -1D03A,GLY,87,8.08,,,,,105.67 -1D03A,ALA,88,6.05,5.42,,,,123.67 -1D03A,GLY,89,7.8,,,,,105.77 -1D03A,ASP,90,8.41,4.91,,,,120.17 -1D03A,GLN,91,8.79,3.42,,,,122.47 -1D03A,VAL,92,7.4,3.79,,,,120.07 -1D03A,GLY,93,9.23,,,,,108.77 -1D03A,TYR,94,6.83,4.61,,,,117.57 -1D03A,SER,95,7.36,4.26,,,,113.47 -1D03A,ASP,96,8.39,5.06,,,,117.67 -1D03A,ASN,97,7.96,5.45,,,,120.27 -1D03A,PHE,98,7.85,5.31,,,,125.77 -1D03A,GLN,99,7.94,3.54,,,,116.87 -1D03A,ASP,100,6.96,4.16,,,,117.07 -1D03A,ALA,101,8.95,3.69,,,,118.57 -1D03A,MET,102,6.92,3.8,,,,114.57 -1D03A,GLY,103,6.98,,,,,103.27 -1D03A,ILE,104,8.2,3.69,,,,124.67 -1D03A,LEU,105,7.86,3.96,,,,119.67 -1D03A,GLU,106,7.68,3.82,,,,120.07 -1D03A,GLU,107,8.05,3.73,,,,120.47 -1D03A,LYS,108,7.21,4.14,,,,117.87 -1D03A,ILE,109,8.74,3.01,,,,121.97 -1D03A,SER,110,9.02,4.3,,,,119.47 -1D03A,SER,111,7.41,4.47,,,,120.17 -1D03A,LEU,112,7.21,4.63,,,,122.07 -1D03A,GLY,113,7.81,,,,,105.37 -1D03A,SER,114,7.0,4.84,,,,114.37 -1D03A,GLN,115,8.66,4.76,,,,121.17 -1D03A,THR,116,8.82,5.29,,,,126.77 -1D03A,VAL,117,8.22,4.67,,,,122.27 -1D03A,GLY,118,9.13,,,,,107.77 -1D03A,TYR,119,7.31,4.42,,,,116.37 -1D03A,TRP,120,8.78,5.93,,,,125.17 -1D03A,PRO,121,,,,,, -1D03A,ILE,122,7.63,4.59,,,,113.17 -1D03A,GLU,123,7.36,4.26,,,,123.37 -1D03A,GLY,124,9.11,,,,,112.07 -1D03A,TYR,125,7.63,5.09,,,,116.77 -1D03A,ASP,126,9.27,4.97,,,,123.77 -1D03A,PHE,127,7.54,4.89,,,,117.37 -1D03A,ASN,128,9.04,4.79,,,,119.47 -1D03A,GLU,129,8.9,4.83,,,,118.57 -1D03A,SER,130,8.37,4.86,,,,112.37 -1D03A,LYS,131,9.24,4.43,,,,128.07 -1D03A,ALA,132,8.81,4.19,,,,119.87 -1D03A,VAL,133,6.83,4.65,,,,118.07 -1D03A,ARG,134,9.19,4.57,,,,128.07 -1D03A,ASN,135,9.36,4.22,,,,125.17 -1D03A,ASN,136,8.54,4.21,,,,112.77 -1D03A,GLN,137,7.65,4.77,,,,115.57 -1D03A,PHE,138,9.82,5.22,,,,119.77 -1D03A,VAL,139,8.46,3.96,,,,112.07 -1D03A,GLY,140,6.64,,,,,103.07 -1D03A,LEU,141,7.08,2.53,,,,117.67 -1D03A,ALA,142,5.24,3.99,,,,127.67 -1D03A,ILE,143,8.78,4.33,,,,127.07 -1D03A,ASP,144,8.16,5.66,,,,124.77 -1D03A,GLU,145,9.69,4.24,,,,127.67 -1D03A,ASP,146,8.21,4.61,,,,120.57 -1D03A,ASN,147,9.26,5.01,,,,113.17 -1D03A,GLN,148,7.84,5.17,,,,116.47 -1D03A,PRO,149,,,,,, -1D03A,ASP,150,9.26,4.48,,,,117.37 -1D03A,LEU,151,8.39,4.89,,,,117.27 -1D03A,THR,152,7.38,4.32,,,,118.47 -1D03A,LYS,153,8.96,3.89,,,,121.07 -1D03A,ASN,154,8.77,4.57,,,,117.47 -1D03A,ARG,155,8.24,4.24,,,,122.27 -1D03A,ILE,156,8.28,3.36,,,,117.17 -1D03A,LYS,157,8.05,3.65,,,,118.17 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+64,1D03A,66,TRP,,,,,,,,,,,,,,,,,,7.35,4.51,,3.27,3.37,7.45,,,,,,9.35,,,,,,,,,,,,,,,122.4,,,126.5, +65,1D03A,67,GLU,,,,,,,,,,,,,,,,,,8.41,3.96,,,,,,,,,,,,,,,,,,,,,,,,,121.4,,,, +66,1D03A,68,GLY,,,,,,,,,,,,,,,,,,7.81,3.96,,,,,,,,,,,,,,,,,,,,,,,,,104.4,,,, +67,1D03A,69,ILE,,,,,,,,,,,,,,,,,,7.15,4.63,,,,,,,,,,,,,,,,,,,,,,,,,118.9,,,, +68,1D03A,70,TYR,,,,,,,,,,,,,,,,,,7.73,4.01,,3.41,3.11,7.04,7.04,,,,,,,,,,,,,,,,,,,,125.7,,,, +69,1D03A,71,ASP,,,,,,,,,,,,,,,,,,8.79,4.43,,2.79,2.69,,,,,,,,,,,,,,,,,,,,,,118.3,,,, +70,1D03A,72,ASP,,,,,,,,,,,,,,,,,,8.02,4.78,,2.76,2.72,,,,,,,,,,,,,,,,,,,,,,119.9,,,, +71,1D03A,73,LEU,,,,,,,,,,,,,,,,,,7.66,3.99,,,,,,,,,,,,,,,,,,,,,,,,,122.4,,,, +72,1D03A,74,ASP,,,,,,,,,,,,,,,,,,7.78,4.49,,2.64,2.64,,,,,,,,,,,,,,,,,,,,,,114.7,,,, +73,1D03A,75,SER,,,,,,,,,,,,,,,,,,7.76,4.41,,,,,,,,,,,,,,,,,,,,,,,,,114.7,,,, +74,1D03A,76,VAL,,,,,,,,,,,,,,,,,,7.81,3.61,1.94,,,,,,,,,,,,,,,0.68,,,0.33,,,,,,128.0,,,, 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+87,1D03A,89,GLY,,,,,,,,,,,,,,,,,,7.8,4.695,,,,,,,,,,,,,,,,,,,,,,,,,107.1,,,, +88,1D03A,90,ASP,,,,,,,,,,,,,,,,,,8.41,4.91,,2.61,2.41,,,,,,,,,,,,,,,,,,,,,,121.5,,,, +89,1D03A,91,GLN,,,,,,,,,,,,,,,,,,8.79,3.42,,,,,,,,,,,,,6.29,9.4,,,,,,,,,,,123.8,,,,111.5 +90,1D03A,92,VAL,,,,,,,,,,,,,,,,,,7.4,3.79,,,,,,,,,,,,,,,,0.84,,,1.86,,,,,,121.4,,,, +91,1D03A,93,GLY,,,,,,,,,,,,,,,,,,9.23,3.285,,,,,,,,,,,,,,,,,,,,,,,,,110.1,,,, +92,1D03A,94,TYR,,,,,,,,,,,,,,,,,,6.83,4.61,,2.71,2.57,,,,,,,,,,,,,,,,,,,,,,118.9,,,, +93,1D03A,95,SER,,,,,,,,,,,,,,,,,,7.36,4.26,,3.96,3.96,,,,,,,,,,,,,,,,,,,,,,114.8,,,, +94,1D03A,96,ASP,,,,,,,,,,,,,,,,,,8.39,5.06,,2.9,2.58,,,,,,,,,,,,,,,,,,,,,,119.0,,,, +95,1D03A,97,ASN,,,,,,,,,,,,,,,,,,7.96,5.45,,2.11,3.27,,,6.66,8.34,,,,,,,,,,,,,,,,,,121.6,111.6,,, +96,1D03A,98,PHE,,,,,,,,,,,,,,,,,,7.85,5.31,,2.69,3.4,,,,,,,,,,,,,,,,,,,,,,127.1,,,, +97,1D03A,99,GLN,,,,,,,,,,,,,,,,,,7.94,3.54,,1.34,1.34,,,,,,,,,,,,,,,,,,,,,,118.2,,,, +98,1D03A,100,ASP,,,,,,,,,,,,,,,,,,6.96,4.16,,2.56,2.29,,,,,,,,,,,,,,,,,,,,,,118.4,,,, +99,1D03A,101,ALA,,,,,,,,,,,,,,,,,,8.95,3.69,1.31,,,,,,,,,,,,,,,,,,,,,,,,119.9,,,, +100,1D03A,102,MET,,,,,,,,,,,,,,,,,,6.92,3.8,,,,,,,,,,,,,,,,,,,,,,,,,115.9,,,, +101,1D03A,103,GLY,,,,,,,,,,,,,,,,,,6.98,3.485,,,,,,,,,,,,,,,,,,,,,,,,,104.6,,,, +102,1D03A,104,ILE,,,,,,,,,,,,,,,,,,8.2,3.69,,,,,,,,,,,,,,,,,,,,,,,,,126.0,,,, +103,1D03A,105,LEU,,,,,,,,,,,,,,,,,,7.86,3.96,,0.96,1.46,0.24,0.61,,,,,,,,,,1.61,,,,,,,,,,121.0,,,, +104,1D03A,106,GLU,,,,,,,,,,,,,,,,,,7.68,3.82,,,,,,,,,,,,,,,,,,,,,,,,,121.4,,,, +105,1D03A,107,GLU,,,,,,,,,,,,,,,,,,8.05,3.73,,,,,,,,,,,,,,,,,,,,,,,,,121.8,,,, +106,1D03A,108,LYS,,,,,,,,,,,,,,,,,,7.21,4.14,,,,,,,,,,,,,,,,,,,,,,,,,119.2,,,, +107,1D03A,109,ILE,,,,,,,,,,,,,,,,,,8.74,3.01,,,,,,,,,,,,,,,,,,,,,,,,,123.3,,,, +108,1D03A,110,SER,,,,,,,,,,,,,,,,,,9.02,4.3,,3.92,3.92,,,,,,,,,,,,,,,,,,,,,,120.8,,,, +109,1D03A,111,SER,,,,,,,,,,,,,,,,,,7.41,4.47,,4.12,4.2,,,,,,,,,,,,,,,,,,,,,,121.5,,,, +110,1D03A,112,LEU,,,,,,,,,,,,,,,,,,7.21,4.63,,,,,,,,,,,,,,,,,,,,,,,,,123.4,,,, +111,1D03A,113,GLY,,,,,,,,,,,,,,,,,,7.81,4.18,,,,,,,,,,,,,,,,,,,,,,,,,106.7,,,, +112,1D03A,114,SER,,,,,,,,,,,,,,,,,,7.0,4.84,,3.76,3.92,,,,,,,,,,,,,,,,,,,,,,115.7,,,, +113,1D03A,115,GLN,,,,,,,,,,,,,,,,,,8.66,4.76,,,,,,,,,,,,,,,,,,,,,,,,,122.5,,,, +114,1D03A,116,THR,,,,,,,,,,,,,,,,,,8.82,5.29,4.24,,,,,,,,,,,,,,,,,,,,,,,,128.1,,,, +115,1D03A,117,VAL,,,,,,,,,,,,,,,,,,8.22,4.67,2.11,,,,,,,,,,,,,,,0.56,,,0.96,,,,,,123.6,,,, +116,1D03A,118,GLY,,,,,,,,,,,,,,,,,,9.13,4.255,,,,,,,,,,,,,,,,,,,,,,,,,109.1,,,, +117,1D03A,119,TYR,,,,,,,,,,,,,,,,,,7.31,4.42,,2.95,2.82,,,,,,,,,,,,,,,,,,,,,,117.7,,,, +118,1D03A,120,TRP,,,,,,,,,,,,,,,,,,8.78,5.93,,3.06,3.37,7.26,,,,,,10.32,,8.25,,,,,,,,,7.4,,7.58,7.27,126.5,,,129.6, +119,1D03A,122,ILE,,,,,,,,,,,,,,,,,,7.63,4.59,,,,,,,,,,,,,,,,,,,,,,,,,114.5,,,, +120,1D03A,123,GLU,,,,,,,,,,,,,,,,,,7.36,4.26,,,,,,,,,,,,,,,,,,,,,,,,,124.7,,,, +121,1D03A,124,GLY,,,,,,,,,,,,,,,,,,9.11,3.88,,,,,,,,,,,,,,,,,,,,,,,,,113.4,,,, +122,1D03A,125,TYR,,,,,,,,,,,,,,,,,,7.63,5.09,,3.3,2.99,,,,,,,,,,,,,,,,,,,,,,118.1,,,, +123,1D03A,126,ASP,,,,,,,,,,,,,,,,,,9.27,4.97,,2.67,2.43,,,,,,,,,,,,,,,,,,,,,,125.1,,,, +124,1D03A,127,PHE,,,,,,,,,,,,,,,,,,7.54,4.89,,2.94,3.31,,,,,,,,,,,,,,,,,,,,,,118.7,,,, +125,1D03A,128,ASN,,,,,,,,,,,,,,,,,,9.04,4.79,,,,,,,,,,,,,,,,,,,,,,,,,120.8,,,, +126,1D03A,129,GLU,,,,,,,,,,,,,,,,,,8.9,4.83,,,,,,,,,,,,,,,,,,,,,,,,,119.9,,,, +127,1D03A,130,SER,,,,,,,,,,,,,,,,,,8.37,4.86,,3.42,3.96,,,,,,,,,,,,5.94,,,,,,,,,,113.7,,,, +128,1D03A,131,LYS,,,,,,,,,,,,,,,,,,9.24,4.43,,,,,,,,,,,,,,,,,,,,,,,,,129.4,,,, +129,1D03A,132,ALA,,,,,,,,,,,,,,,,,,8.81,4.19,1.41,,,,,,,,,,,,,,,,,,,,,,,,121.2,,,, +130,1D03A,133,VAL,,,,,,,,,,,,,,,,,,6.83,4.65,1.92,,,,,,,,,,,,,,,0.5,,,0.76,,,,,,119.4,,,, +131,1D03A,134,ARG,,,,,,,,,,,,,,,,,,9.19,4.57,,,,,,,,,,,,,,,,,,,,,,,,,129.4,,,, +132,1D03A,135,ASN,,,,,,,,,,,,,,,,,,9.36,4.22,,2.74,2.93,,,,,,,,,,,,,,,,,,,,,,126.5,,,, +133,1D03A,136,ASN,,,,,,,,,,,,,,,,,,8.54,4.21,,2.84,3.04,,,,,,,,,,,,,,,,,,,,,,114.1,,,, +134,1D03A,137,GLN,,,,,,,,,,,,,,,,,,7.65,4.77,,,,,,,,,,,,,6.49,7.14,,,,,,,,,,,116.9,,,,111.3 +135,1D03A,138,PHE,,,,,,,,,,,,,,,,,,9.82,5.22,,3.33,3.58,,,,,,,,,,,,,,,,,,,,,,121.1,,,, +136,1D03A,139,VAL,,,,,,,,,,,,,,,,,,8.46,3.96,,,,,,,,,,,,,,,,,,,,,,,,,113.4,,,, +137,1D03A,140,GLY,,,,,,,,,,,,,,,,,,6.64,4.5600000000000005,,,,,,,,,,,,,,,,,,,,,,,,,104.4,,,, +138,1D03A,141,LEU,,,,,,,,,,,,,,,,,,7.08,2.53,,,,,,,,,,,,,,,,,,,,,,,,,119.0,,,, +139,1D03A,142,ALA,,,,,,,,,,,,,,,,,,5.24,3.99,0.0,,,,,,,,,,,,,,,,,,,,,,,,129.0,,,, +140,1D03A,143,ILE,,,,,,,,,,,,,,,,,,8.78,4.33,,,,,,,,,,,,,,,,,,,,,,,,,128.4,,,, +141,1D03A,144,ASP,,,,,,,,,,,,,,,,,,8.16,5.66,,3.06,2.57,,,,,,,,,,,,,,,,,,,,,,126.1,,,, +142,1D03A,145,GLU,,,,,,,,,,,,,,,,,,9.69,4.24,,,,,,,,,,,,,,,,,,,,,,,,,129.0,,,, +143,1D03A,146,ASP,,,,,,,,,,,,,,,,,,8.21,4.61,,2.89,2.59,,,,,,,,,,,,,,,,,,,,,,121.9,,,, +144,1D03A,147,ASN,,,,,,,,,,,,,,,,,,9.26,5.01,,2.41,2.86,,,8.32,9.95,,,,,,,,,,,,,,,,,,114.5,126.6,,, +145,1D03A,148,GLN,,,,,,,,,,,,,,,,,,7.84,5.17,,,,,,,,,,,,,,,,,,,,,,,,,117.8,,,, +146,1D03A,150,ASP,,,,,,,,,,,,,,,,,,9.26,4.48,,2.77,2.69,,,,,,,,,,,,,,,,,,,,,,118.7,,,, +147,1D03A,151,LEU,,,,,,,,,,,,,,,,,,8.39,4.89,,,,,,,,,,,,,,,,,,,,,,,,,118.6,,,, +148,1D03A,152,THR,,,,,,,,,,,,,,,,,,7.38,4.32,3.56,,,,,,,,,,,,,,,,,,1.15,,,,,,119.8,,,, +149,1D03A,153,LYS,,,,,,,,,,,,,,,,,,8.96,3.89,,,,,,,,,,,,,,,,,,,,,,,,,122.4,,,, +150,1D03A,154,ASN,,,,,,,,,,,,,,,,,,8.77,4.57,,2.69,2.79,,,,,,,,,,,,,,,,,,,,,,118.8,,,, +151,1D03A,155,ARG,,,,,,,,,,,,,,,,,,8.24,4.24,,,,,,,,,,,,,,,,,,,,,,,,,123.6,,,, +152,1D03A,156,ILE,,,,,,,,,,,,,,,,,,8.28,3.36,,,,,,,,,,,,,,,,,,,,,,,,,118.5,,,, +153,1D03A,157,LYS,,,,,,,,,,,,,,,,,,8.05,3.65,,,,,,,,,,,,,,,,,,,,,,,,,119.5,,,, +154,1D03A,158,THR,,,,,,,,,,,,,,,,,,8.34,4.03,4.66,,,,,,,,,,,,,,,,,,1.63,,,,,,117.8,,,, +155,1D03A,159,TRP,,,,,,,,,,,,,,,,,,8.83,4.46,,2.71,2.96,7.53,,,,,,11.41,,6.95,,,,,,,,,6.78,,8.33,6.56,126.9,,,134.6, +156,1D03A,160,VAL,,,,,,,,,,,,,,,,,,8.9,3.52,1.86,,,,,,,,,,,,,,,0.26,,,0.95,,,,,,118.4,,,, +157,1D03A,161,SER,,,,,,,,,,,,,,,,,,7.46,4.03,,3.98,3.98,,,,,,,,,,,,,,,,,,,,,,114.6,,,, +158,1D03A,162,GLN,,,,,,,,,,,,,,,,,,7.56,4.18,,,,,,,,,,,,,,,,,,,,,,,,,123.1,,,, +159,1D03A,163,LEU,,,,,,,,,,,,,,,,,,8.36,3.51,,,,,,,,,,,,,,,,,,,,,,,,,122.3,,,, +160,1D03A,164,LYS,,,,,,,,,,,,,,,,,,8.31,3.83,,,,,,,,,,,,,,,,,,,,,,,,,119.4,,,, +161,1D03A,165,SER,,,,,,,,,,,,,,,,,,7.28,3.83,,1.29,1.84,,,,,,,,,,,,,,,,,,,,,,113.0,,,, +162,1D03A,166,GLU,,,,,,,,,,,,,,,,,,7.96,4.25,,,,,,,,,,,,,,,,,,,,,,,,,123.1,,,, +163,1D03A,167,PHE,,,,,,,,,,,,,,,,,,8.49,4.49,,2.83,2.86,,,,,,,,,,,,,,,,,,,,,,117.7,,,, +164,1D03A,168,GLY,,,,,,,,,,,,,,,,,,7.56,4.01,,,,,,,,,,,,,,,,,,,,,,,,,108.4,,,, +165,1D03A,169,LEU,,,,,,,,,,,,,,,,,,7.9,4.29,,,,,,,,,,,,,,,,,,,,,,,,,127.6,,,, diff --git a/train_model/test_targets/1DCDB.csv b/train_model/test_targets/1DCDB.csv index 1553f7d..379ea37 100644 --- a/train_model/test_targets/1DCDB.csv +++ b/train_model/test_targets/1DCDB.csv @@ -1,37 +1,37 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1DCDB,ALA,1,,4.01,,51.24,, -1DCDB,ASN,2,8.35,4.76,,52.13,,113.64 -1DCDB,GLU,3,9.0,3.38,,58.33,,120.42 -1DCDB,GLY,4,8.96,,,44.67,,113.75 -1DCDB,ASP,5,7.98,4.45,,55.0,,120.66 -1DCDB,VAL,6,8.69,4.89,,60.87,,120.69 -1DCDB,TYR,7,8.97,4.85,,56.71,,124.88 -1DCDB,LYS,8,8.83,5.32,,53.34,,120.33 -1DCDB,CYS,9,9.22,4.7,,57.1,,128.1 -1DCDB,GLU,10,9.35,4.04,,57.62,,127.91 -1DCDB,LEU,11,8.9,4.33,,57.87,,121.65 -1DCDB,CYS,12,9.11,4.84,,58.73,,119.16 -1DCDB,GLY,13,7.57,,,45.42,,112.03 -1DCDB,GLN,14,8.44,3.89,,57.84,,122.52 -1DCDB,VAL,15,8.45,5.04,,60.56,,122.44 -1DCDB,VAL,16,9.35,5.43,,57.36,,117.23 -1DCDB,LYS,17,9.04,5.37,,53.06,,119.93 -1DCDB,VAL,18,9.03,3.97,,63.64,,125.09 -1DCDB,LEU,19,9.38,4.4,,55.47,,130.06 -1DCDB,GLU,20,7.57,4.59,,54.62,,115.28 -1DCDB,GLU,21,8.7,4.08,,56.06,,121.92 -1DCDB,GLY,22,7.21,,,44.54,,105.43 -1DCDB,GLY,23,7.91,,,45.29,,101.7 -1DCDB,GLY,24,8.5,,,46.44,,111.46 -1DCDB,THR,25,8.81,4.04,,61.71,,118.94 -1DCDB,LEU,26,8.02,,,,,125.88 -1DCDB,VAL,27,9.25,4.26,,60.83,,127.81 -1DCDB,CYS,28,8.26,,,,,125.88 -1DCDB,CYS,29,7.15,3.86,,63.02,,122.77 -1DCDB,GLY,30,8.14,,,45.1,,100.39 -1DCDB,GLU,31,7.98,4.66,,53.51,,120.13 -1DCDB,ASP,32,8.76,,,,,125.71 -1DCDB,MET,33,8.33,,,,,120.81 -1DCDB,VAL,34,9.23,4.12,,62.09,,121.92 -1DCDB,LYS,35,8.8,3.25,,57.19,,133.08 -1DCDB,GLN,36,8.69,3.91,,55.31,,130.99 +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1DCDB,1,ALA,,53.88,,,,,,,,,,,,,,,,,4.015,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +1,1DCDB,2,ASN,,54.77,,,,,,,,,,,,,,,,8.348,4.763,,,,,,,,,,,,,,,,,,,,,,,,,114.75,,,, +2,1DCDB,3,GLU,,60.97,,,,,,,,,,,,,,,,9.002,3.383,,,,,,,,,,,,,,,,,,,,,,,,,121.53,,,, +3,1DCDB,4,GLY,,47.31,,,,,,,,,,,,,,,,8.961,3.8689999999999998,,,,,,,,,,,,,,,,,,,,,,,,,114.86,,,, +4,1DCDB,5,ASP,,57.64,,,,,,,,,,,,,,,,7.984,4.445,,,,,,,,,,,,,,,,,,,,,,,,,121.77,,,, +5,1DCDB,6,VAL,,63.51,,,,,,,,,,,,,,,,8.686,4.887,,,,,,,,,,,,,,,,,,,,,,,,,121.8,,,, +6,1DCDB,7,TYR,,59.35,,,,,,,,,,,,,,,,8.975,4.846,,,,,,,,,,,,,,,,,,,,,,,,,125.99,,,, +7,1DCDB,8,LYS,,55.98,,,,,,,,,,,,,,,,8.828,5.316,,,,,,,,,,,,,,,,,,,,,,,,,121.44,,,, +8,1DCDB,9,CYS,,59.74,,,,,,,,,,,,,,,,9.217,4.698,,,,,,,,,,,,,,,,,,,,,,,,,129.21,,,, +9,1DCDB,10,GLU,,60.26,,,,,,,,,,,,,,,,9.348,4.035,,,,,,,,,,,,,,,,,,,,,,,,,129.02,,,, +10,1DCDB,11,LEU,,60.51,,,,,,,,,,,,,,,,8.903,4.327,,,,,,,,,,,,,,,,,,,,,,,,,122.76,,,, +11,1DCDB,12,CYS,,61.37,,,,,,,,,,,,,,,,9.113,4.839,,,,,,,,,,,,,,,,,,,,,,,,,120.27,,,, +12,1DCDB,13,GLY,,48.06,,,,,,,,,,,,,,,,7.572,3.8295,,,,,,,,,,,,,,,,,,,,,,,,,113.14,,,, +13,1DCDB,14,GLN,,60.48,,,,,,,,,,,,,,,,8.435,3.892,,,,,,,,,,,,,,,,,,,,,,,,,123.63,,,, +14,1DCDB,15,VAL,,63.2,,,,,,,,,,,,,,,,8.449,5.044,,,,,,,,,,,,,,,,,,,,,,,,,123.55,,,, +15,1DCDB,16,VAL,,60.0,,,,,,,,,,,,,,,,9.354,5.433,,,,,,,,,,,,,,,,,,,,,,,,,118.34,,,, +16,1DCDB,17,LYS,,55.7,,,,,,,,,,,,,,,,9.041,5.373,,,,,,,,,,,,,,,,,,,,,,,,,121.04,,,, +17,1DCDB,18,VAL,,66.28,,,,,,,,,,,,,,,,9.031,3.966,,,,,,,,,,,,,,,,,,,,,,,,,126.2,,,, +18,1DCDB,19,LEU,,58.11,,,,,,,,,,,,,,,,9.383,4.403,,,,,,,,,,,,,,,,,,,,,,,,,131.17,,,, +19,1DCDB,20,GLU,,57.26,,,,,,,,,,,,,,,,7.566,4.588,,,,,,,,,,,,,,,,,,,,,,,,,116.39,,,, +20,1DCDB,21,GLU,,58.7,,,,,,,,,,,,,,,,8.698,4.084,,,,,,,,,,,,,,,,,,,,,,,,,123.03,,,, +21,1DCDB,22,GLY,,47.18,,,,,,,,,,,,,,,,7.21,4.0075,,,,,,,,,,,,,,,,,,,,,,,,,106.54,,,, +22,1DCDB,23,GLY,,47.93,,,,,,,,,,,,,,,,7.905,3.7445,,,,,,,,,,,,,,,,,,,,,,,,,102.81,,,, +23,1DCDB,24,GLY,,49.08,,,,,,,,,,,,,,,,8.504,4.2505,,,,,,,,,,,,,,,,,,,,,,,,,112.57,,,, +24,1DCDB,25,THR,,64.35,,,,,,,,,,,,,,,,8.807,4.035,,,,,,,,,,,,,,,,,,,,,,,,,120.05,,,, +25,1DCDB,26,LEU,,,,,,,,,,,,,,,,,,8.017,,,,,,,,,,,,,,,,,,,,,,,,,,126.99,,,, +26,1DCDB,27,VAL,,63.47,,,,,,,,,,,,,,,,9.247,4.264,,,,,,,,,,,,,,,,,,,,,,,,,128.92,,,, +27,1DCDB,28,CYS,,,,,,,,,,,,,,,,,,8.255,,,,,,,,,,,,,,,,,,,,,,,,,,126.99,,,, +28,1DCDB,29,CYS,,65.66,,,,,,,,,,,,,,,,7.154,3.859,,,,,,,,,,,,,,,,,,,,,,,,,123.88,,,, +29,1DCDB,30,GLY,,47.74,,,,,,,,,,,,,,,,8.141,3.58,,,,,,,,,,,,,,,,,,,,,,,,,101.5,,,, +30,1DCDB,31,GLU,,56.15,,,,,,,,,,,,,,,,7.98,4.661,,,,,,,,,,,,,,,,,,,,,,,,,121.24,,,, +31,1DCDB,32,ASP,,,,,,,,,,,,,,,,,,8.756,,,,,,,,,,,,,,,,,,,,,,,,,,126.82,,,, +32,1DCDB,33,MET,,,,,,,,,,,,,,,,,,8.327,,,,,,,,,,,,,,,,,,,,,,,,,,121.92,,,, +33,1DCDB,34,VAL,,64.73,,,,,,,,,,,,,,,,9.23,4.121,,,,,,,,,,,,,,,,,,,,,,,,,123.03,,,, +34,1DCDB,35,LYS,,59.83,,,,,,,,,,,,,,,,8.803,3.255,,,,,,,,,,,,,,,,,,,,,,,,,134.19,,,, +35,1DCDB,36,GLN,,57.95,,,,,,,,,,,,,,,,8.688,3.911,,,,,,,,,,,,,,,,,,,,,,,,,132.1,,,, diff --git a/train_model/test_targets/1DFNA.csv b/train_model/test_targets/1DFNA.csv index 5048daa..49e96bd 100644 --- a/train_model/test_targets/1DFNA.csv +++ b/train_model/test_targets/1DFNA.csv @@ -1,31 +1,31 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1DFNA,ASP,2,,,,,, -1DFNA,CYS,3,,,,,, -1DFNA,TYR,4,,,174.16,56.61,43.66,116.57 -1DFNA,CYS,5,,,172.96,54.61,46.46,129.57 -1DFNA,ARG,6,,,175.21,56.06,35.86,122.07 -1DFNA,ILE,7,,,174.16,58.41,43.11,121.27 -1DFNA,PRO,8,,,174.21,64.21,34.86,133.37 -1DFNA,ALA,9,,,174.61,50.81,22.46,121.57 -1DFNA,CYS,10,,,174.56,52.76,35.46,114.57 -1DFNA,ILE,11,,,174.96,59.86,39.46,114.37 -1DFNA,ALA,12,,,176.91,53.76,18.51,120.87 -1DFNA,GLY,13,,,174.36,44.51,,108.57 -1DFNA,GLU,14,,,175.16,54.36,33.36,120.27 -1DFNA,ARG,15,,,172.96,54.66,,129.57 -1DFNA,ARG,16,,,176.86,56.56,30.26,121.77 -1DFNA,TYR,17,,,175.06,58.26,40.46,127.07 -1DFNA,GLY,18,,,173.61,46.96,,106.27 -1DFNA,THR,19,,,173.26,61.36,71.56,123.17 -1DFNA,CYS,20,,,173.26,53.51,45.01,121.27 -1DFNA,ILE,21,,,175.06,61.61,37.86,122.57 -1DFNA,TYR,22,,,174.16,56.96,39.71,124.47 -1DFNA,GLN,23,,,175.31,56.11,25.81,127.97 -1DFNA,GLY,24,,,171.86,45.96,,102.37 -1DFNA,ARG,25,,,173.56,53.66,34.36,117.37 -1DFNA,LEU,26,,,175.96,53.61,43.16,119.17 -1DFNA,TRP,27,,,176.86,54.01,30.96,119.67 -1DFNA,ALA,28,,,174.56,53.11,18.86,126.07 -1DFNA,PHE,29,,,,58.61,41.81,122.77 -1DFNA,CYS,30,,,174.26,54.91,40.71,120.87 -1DFNA,CYS,31,,,179.06,57.26,48.86,120.07 +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1DFNA,1,ALA,172.7,51.2,19.2,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,41.7,,,, +1,1DFNA,2,CYS,173.1,54.9,48.4,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,117.8,,,, +2,1DFNA,3,TYR,174.3,56.35,43.4,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,117.6,,,, +3,1DFNA,4,CYS,173.1,54.35,46.2,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,130.6,,,, +4,1DFNA,5,ARG,175.35,55.8,35.6,43.15,,,,,,,28.45,,,,159.9,,,,,,,,,,,,,,,,,,,,,,,,,,,,,123.1,,,, +5,1DFNA,6,ILE,174.3,58.15,42.85,,11.8,,,,,,,16.85,29.9,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,122.3,,,, +6,1DFNA,7,PRO,174.35,63.95,34.6,49.3,,,,,,,24.85,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,134.4,,,, +7,1DFNA,8,ALA,174.75,50.55,22.2,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,122.6,,,, +8,1DFNA,9,CYS,174.7,52.5,35.2,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,115.6,,,, +9,1DFNA,10,ILE,175.1,59.6,39.2,,13.85,,,,,,,17.6,25.5,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,115.4,,,, +10,1DFNA,11,ALA,177.05,53.5,18.25,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,121.9,,,, +11,1DFNA,12,GLY,174.5,44.25,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,109.6,,,, +12,1DFNA,13,GLU,175.3,54.1,33.1,183.45,,,,,,,36.1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,121.3,,,, +13,1DFNA,14,ARG,173.1,54.4,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,130.6,,,, +14,1DFNA,15,ARG,177.0,56.3,30.0,44.15,,,,,,,28.65,,,,158.8,,,,,,,,,,,,,,,,,,,,,,,,,,,,,122.8,,,, +15,1DFNA,16,TYR,175.2,58.0,40.2,,,,,,,,133.2,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,128.1,,,, +16,1DFNA,17,GLY,173.75,46.7,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,107.3,,,, +17,1DFNA,18,THR,173.4,61.1,71.3,,,,,,,,,,23.4,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,124.2,,,, +18,1DFNA,19,CYS,173.4,53.25,44.75,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,122.3,,,, +19,1DFNA,20,ILE,175.2,61.35,37.6,,13.1,,,,,,,17.8,26.15,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,123.6,,,, +20,1DFNA,21,TYR,174.3,56.7,39.45,,,,,,,,128.5,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,125.5,,,, +21,1DFNA,22,GLN,175.45,55.85,25.55,178.2,,,,,,,33.6,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,129.0,,,, +22,1DFNA,23,GLY,172.0,45.7,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,103.4,,,, +23,1DFNA,24,ARG,173.7,53.4,34.1,42.9,,,,,,,27.2,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,118.4,,,, +24,1DFNA,25,LEU,176.1,53.35,42.9,,25.0,24.1,,,,,27.1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,120.2,,,, +25,1DFNA,26,TRP,177.0,53.75,30.7,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,120.7,,,, +26,1DFNA,27,ALA,174.7,52.85,18.6,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,127.1,,,, +27,1DFNA,28,PHE,,58.35,41.55,,,,,,,,130.9,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,123.8,,,, +28,1DFNA,29,CYS,174.4,54.65,40.45,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,121.9,,,, +29,1DFNA,30,CYS,179.2,57.0,48.6,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,121.1,,,, diff --git a/train_model/test_targets/1DS3I.csv b/train_model/test_targets/1DS3I.csv index 5172b66..7ddc0a5 100644 --- a/train_model/test_targets/1DS3I.csv +++ b/train_model/test_targets/1DS3I.csv @@ -1,51 +1,39 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1DS3I,VAL,6,,,,,, -1DS3I,ASP,7,8.35,4.43,,,, -1DS3I,CYS,8,,,,,, -1DS3I,SER,9,,,,,, -1DS3I,GLU,10,7.33,4.13,,,, -1DS3I,TYR,11,,,,,, -1DS3I,PRO,12,,4.59,,,, -1DS3I,LYS,13,,,,,, -1DS3I,PRO,14,,4.59,,,, -1DS3I,ALA,15,7.24,4.13,,,, -1DS3I,CYS,16,,,,,, -1DS3I,THR,17,,,,,, -1DS3I,ASP,19,8.35,4.43,,,, -1DS3I,TYR,20,,,,,, -1DS3I,ARG,21,8.62,4.55,,,, -1DS3I,PRO,22,,4.59,,,, -1DS3I,LEU,23,8.66,4.27,,,, -1DS3I,CYS,24,8.16,5.23,,,, -1DS3I,GLY,25,9.42,,,,, -1DS3I,SER,26,9.38,4.18,,,, -1DS3I,ASP,27,8.35,4.43,,,, -1DS3I,ASN,28,8.6,4.42,,,, -1DS3I,LYS,29,7.83,4.4,,,, -1DS3I,THR,30,8.23,4.79,,,, -1DS3I,TYR,31,9.8,4.58,,,, -1DS3I,GLY,32,9.25,,,,, -1DS3I,ASN,33,7.48,4.75,,,, -1DS3I,LYS,34,8.87,3.85,,,, -1DS3I,CYS,35,8.33,4.42,,,, -1DS3I,ASN,36,8.54,4.54,,,, -1DS3I,PHE,37,8.18,3.45,,,, -1DS3I,CYS,38,9.17,4.02,,,, -1DS3I,ASN,39,8.18,4.64,,,, -1DS3I,ALA,40,7.24,4.13,,,, -1DS3I,VAL,41,8.5,3.21,,,, -1DS3I,VAL,42,8.06,3.84,,,, -1DS3I,GLU,43,7.76,4.25,,,, -1DS3I,SER,44,7.78,4.5,,,, -1DS3I,ASN,45,8.43,4.48,,,, -1DS3I,GLY,46,8.08,,,,, -1DS3I,THR,47,7.55,4.2,,,, -1DS3I,LEU,48,7.68,4.25,,,, -1DS3I,THR,49,8.56,4.68,,,, -1DS3I,LEU,50,8.76,4.12,,,, -1DS3I,SER,51,8.93,4.49,,,, -1DS3I,HIS,52,7.26,4.5,,,, -1DS3I,PHE,53,9.13,4.4,,,, -1DS3I,GLY,54,8.48,,,,, -1DS3I,LYS,55,7.99,4.02,,,, -1DS3I,CYS,56,8.24,4.4,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1DS3I,1,GLU,,,,,,,,,,,,,,,,,,7.33,4.13,,2.16,2.16,,,,,,,,,,,,,,,,2.4,2.4,,,,,,,,, +1,1DS3I,2,TYR,,,,,,,,,,,,,,,,,,8.98,4.93,,3.05,3.1,,,,,,,,,,,,,,,,,,,,,,,,,, +2,1DS3I,3,ARG,,,,,,,,,,,,,,,,,,8.62,4.55,,1.69,1.85,,3.15,,,3.15,,,,,,,,,,,2.22,1.56,,,,,,,,, +3,1DS3I,4,PRO,,,,,,,,,,,,,,,,,,,4.59,,1.44,1.94,,3.45,,,3.45,,,,,,,,,,,2.46,2.46,,,,,,,,, +4,1DS3I,5,LEU,,,,,,,,,,,,,,,,,,8.66,4.27,,0.84,1.09,0.38,0.49,,,,,,,,,,1.44,,,,,,,,,,,,,, +5,1DS3I,6,CYS,,,,,,,,,,,,,,,,,,8.16,5.23,,1.37,2.48,,,,,,,,,,,,,,,,,,,,,,,,,, +6,1DS3I,7,GLY,,,,,,,,,,,,,,,,,,9.42,4.625,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +7,1DS3I,8,SER,,,,,,,,,,,,,,,,,,9.38,4.18,,3.84,4.13,,,,,,,,,,,,,,,,,,,,,,,,,, +8,1DS3I,9,ASP,,,,,,,,,,,,,,,,,,8.35,4.43,,2.57,3.0,,,,,,,,,,,,,,,,,,,,,,,,,, +9,1DS3I,10,ASN,,,,,,,,,,,,,,,,,,8.6,4.42,,2.81,3.15,,,6.83,7.49,,,,,,,,,,,,,,,,,,,,,, +10,1DS3I,11,LYS,,,,,,,,,,,,,,,,,,7.83,4.4,,1.42,1.68,,1.52,,,1.52,,,2.81,2.81,,,,,,,0.85,1.15,,,,,,,,, +11,1DS3I,12,THR,,,,,,,,,,,,,,,,,,8.23,4.79,3.98,,,,,,,,,,,,,,,,,,1.12,,,,,,,,,, +12,1DS3I,13,TYR,,,,,,,,,,,,,,,,,,9.8,4.58,,2.9,2.9,7.07,7.07,,,,,,,,,,,,,,,,,,,,,,,, +13,1DS3I,14,GLY,,,,,,,,,,,,,,,,,,9.25,3.865,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +14,1DS3I,15,ASN,,,,,,,,,,,,,,,,,,7.48,4.75,,3.21,3.45,,,6.63,7.35,,,,,,,,,,,,,,,,,,,,,, +15,1DS3I,16,LYS,,,,,,,,,,,,,,,,,,8.87,3.85,,1.83,1.95,,1.8,,,1.8,,,3.06,3.06,,,,,,,1.33,1.47,,,,,,,,, +16,1DS3I,17,CYS,,,,,,,,,,,,,,,,,,8.33,4.42,,3.27,3.36,,,,,,,,,,,,,,,,,,,,,,,,,, +17,1DS3I,18,ASN,,,,,,,,,,,,,,,,,,8.54,4.54,,2.87,3.14,,,,,,,,,,,,,,,,,,,,,,,,,, +18,1DS3I,19,PHE,,,,,,,,,,,,,,,,,,8.18,3.45,,2.77,2.77,6.52,6.52,,,,,6.8,6.8,,,,,,,,,,,6.56,,,,,,, +19,1DS3I,20,CYS,,,,,,,,,,,,,,,,,,9.17,4.02,,1.61,1.97,,,,,,,,,,,,,,,,,,,,,,,,,, +20,1DS3I,21,ASN,,,,,,,,,,,,,,,,,,8.18,4.64,,2.75,2.95,,,7.52,7.52,,,,,,,,,,,,,,,,,,,,,, +21,1DS3I,22,ALA,,,,,,,,,,,,,,,,,,7.24,4.13,1.28,,,,,,,,,,,,,,,,,,,,,,,,,,,, +22,1DS3I,23,VAL,,,,,,,,,,,,,,,,,,8.5,3.21,2.07,,,,,,,,,,,,,,,0.02,,,0.73,,,,,,,,,, +23,1DS3I,24,VAL,,,,,,,,,,,,,,,,,,8.06,3.84,2.28,,,,,,,,,,,,,,,0.96,,,1.03,,,,,,,,,, +24,1DS3I,25,GLU,,,,,,,,,,,,,,,,,,7.76,4.25,,2.23,2.09,,,,,,,,,,,,,,,,2.57,2.57,,,,,,,,, +25,1DS3I,26,SER,,,,,,,,,,,,,,,,,,7.78,4.5,,3.95,4.2,,,,,,,,,,,,,,,,,,,,,,,,,, +26,1DS3I,27,ASN,,,,,,,,,,,,,,,,,,8.43,4.48,,2.87,3.14,,,6.85,7.54,,,,,,,,,,,,,,,,,,,,,, +27,1DS3I,28,GLY,,,,,,,,,,,,,,,,,,8.08,3.84,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +28,1DS3I,29,THR,,,,,,,,,,,,,,,,,,7.55,4.2,4.28,,,,,,,,,,,,,,,,,,1.24,,,,,,,,,, +29,1DS3I,30,LEU,,,,,,,,,,,,,,,,,,7.68,4.25,,1.21,1.51,0.29,1.16,,,,,,,,,,1.1,,,,,,,,,,,,,, +30,1DS3I,31,THR,,,,,,,,,,,,,,,,,,8.56,4.68,4.33,,,,,,,,,,,,,,,,,,1.12,,,,,,,,,, +31,1DS3I,32,LEU,,,,,,,,,,,,,,,,,,8.76,4.12,,0.98,1.75,0.1,0.02,,,,,,,,,,0.66,,,,,,,,,,,,,, +32,1DS3I,33,SER,,,,,,,,,,,,,,,,,,8.93,4.49,,3.4,3.55,,,,,,,,,,,,,,,,,,,,,,,,,, +33,1DS3I,34,HIS,,,,,,,,,,,,,,,,,,7.26,4.5,,3.3,3.78,,7.22,,,,,8.78,,,,,,,,,,,,,,,,,,, +34,1DS3I,35,PHE,,,,,,,,,,,,,,,,,,9.13,4.4,,3.03,3.19,7.23,7.23,,,,,7.15,7.15,,,,,,,,,,,6.8,,,,,,, +35,1DS3I,36,GLY,,,,,,,,,,,,,,,,,,8.48,3.57,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +36,1DS3I,37,LYS,,,,,,,,,,,,,,,,,,7.99,4.02,,1.76,1.84,,1.72,,,1.72,,,3.05,3.05,,,,,,,0.92,1.5,,,,,,,,, +37,1DS3I,38,CYS,,,,,,,,,,,,,,,,,,8.24,4.4,,2.49,3.14,,,,,,,,,,,,,,,,,,,,,,,,,, diff --git a/train_model/test_targets/1DSBA.csv b/train_model/test_targets/1DSBA.csv index 311ba44..53065fb 100644 --- a/train_model/test_targets/1DSBA.csv +++ b/train_model/test_targets/1DSBA.csv @@ -1,189 +1,181 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1DSBA,ALA,1,,,,,, -1DSBA,GLN,2,,,179.84,59.66,30.36,120.89 -1DSBA,TYR,3,,,177.29,58.2,40.58,121.29 -1DSBA,GLU,4,,,174.34,55.2,33.83,115.92 -1DSBA,ASP,5,,,175.39,55.01,,125.26 -1DSBA,GLY,6,,,173.27,44.86,,116.02 -1DSBA,LYS,7,,,175.43,56.96,32.1,121.71 -1DSBA,GLN,8,,,174.01,59.36,27.32,115.0 -1DSBA,TYR,9,,,172.08,55.01,41.15,111.16 -1DSBA,THR,10,,,174.4,60.2,71.45,111.15 -1DSBA,THR,11,,,175.25,62.71,69.57,120.38 -1DSBA,LEU,12,,,177.33,55.74,41.48,128.64 -1DSBA,GLU,13,,,176.66,58.44,29.76,122.69 -1DSBA,LYS,14,,,172.38,52.21,32.73,117.18 -1DSBA,PRO,15,,,176.32,62.4,32.57,135.06 -1DSBA,VAL,16,,,175.96,61.37,32.65,122.79 -1DSBA,ALA,17,,,178.87,52.42,,131.71 -1DSBA,GLY,18,,,173.85,45.66,,110.27 -1DSBA,ALA,19,,,175.06,50.37,17.18,121.65 -1DSBA,PRO,20,,,175.67,62.37,31.55,133.63 -1DSBA,GLN,21,,,176.66,59.95,29.65,121.09 -1DSBA,VAL,22,,,172.84,62.61,33.79,115.35 -1DSBA,LEU,23,,,,52.63,,128.29 -1DSBA,GLU,24,,,,53.95,,127.26 -1DSBA,PHE,25,,,177.62,56.52,,119.97 -1DSBA,PHE,26,,,170.61,54.82,43.11,119.26 -1DSBA,SER,27,,,177.22,54.65,64.43,108.29 -1DSBA,PHE,28,,,176.36,62.89,38.28,131.07 -1DSBA,PHE,29,,,175.47,59.42,43.97,115.36 -1DSBA,CYS,30,,,175.78,52.55,331.45,119.76 -1DSBA,PRO,31,,,180.85,65.8,31.6,133.32 -1DSBA,HIS,32,,,177.61,58.26,29.47,119.52 -1DSBA,CYS,33,,,175.34,63.04,33.6,116.01 -1DSBA,TYR,34,,,176.31,62.85,37.83,121.93 -1DSBA,GLN,35,,,176.54,66.83,31.27,120.09 -1DSBA,PHE,36,,,176.85,59.86,38.44,120.84 -1DSBA,GLU,37,,,177.78,58.21,27.96,115.78 -1DSBA,GLU,38,,,178.68,59.37,30.65,118.66 -1DSBA,VAL,39,,,176.63,63.79,32.53,115.9 -1DSBA,LEU,40,,,,,,114.31 -1DSBA,HIS,41,,,,,, -1DSBA,ILE,42,,,,64.98,35.53, -1DSBA,SER,43,,,,,, -1DSBA,ASP,44,,,,,, -1DSBA,ASN,45,,,,,, -1DSBA,VAL,46,,,177.87,66.69,31.69, -1DSBA,LYS,47,,,179.11,60.07,32.56,119.18 -1DSBA,LYS,48,,,,58.47,,114.46 -1DSBA,LYS,49,,,,55.53,,116.14 -1DSBA,LEU,50,,,174.17,52.6,45.93,119.92 -1DSBA,PRO,51,,,174.05,66.11,32.53,152.99 -1DSBA,GLU,52,,,179.99,59.09,,116.32 -1DSBA,GLY,53,,,173.97,45.41,,110.18 -1DSBA,VAL,54,,,,,, -1DSBA,LYS,55,,,,,, -1DSBA,MET,56,,,175.26,54.6,, -1DSBA,THR,57,,,171.75,62.76,70.23,121.6 -1DSBA,LYS,58,,,173.73,54.79,34.17,130.82 -1DSBA,TYR,59,,,173.0,51.98,40.8,124.12 -1DSBA,HIS,60,,,174.78,56.02,30.46,122.79 -1DSBA,VAL,61,,,,57.72,,110.86 -1DSBA,ASN,62,,,,55.23,,122.25 -1DSBA,PHE,63,,,,57.85,, -1DSBA,MET,64,,,,55.96,, -1DSBA,GLY,65,,,,47.29,,110.67 -1DSBA,GLY,66,,,176.78,45.55,,108.58 -1DSBA,ASP,67,,,177.75,57.5,39.71,127.55 -1DSBA,LEU,68,,,179.11,56.83,,119.78 -1DSBA,GLY,69,,,,48.07,,106.47 -1DSBA,LYS,70,,,,,, -1DSBA,ASP,71,,,,,, -1DSBA,LEU,72,,,177.89,57.68,42.52, -1DSBA,THR,73,,,176.56,66.88,68.4,119.1 -1DSBA,GLN,74,,,177.38,59.42,25.82,124.66 -1DSBA,ALA,75,,,179.67,54.78,19.96,122.71 -1DSBA,TRP,76,,,177.62,58.95,29.49,119.95 -1DSBA,ALA,77,,,178.95,55.16,20.14,119.47 -1DSBA,VAL,78,,,177.19,67.09,30.14,119.08 -1DSBA,ALA,79,,,179.67,54.91,17.68,120.47 -1DSBA,MET,80,,,179.27,58.42,34.37,115.25 -1DSBA,ALA,81,,,179.99,54.64,17.95,123.13 -1DSBA,LEU,82,,,177.34,54.45,,112.85 -1DSBA,GLY,83,,,176.7,47.2,,110.71 -1DSBA,VAL,84,,,176.63,59.23,31.5,108.12 -1DSBA,GLU,85,,,179.42,61.73,29.25,126.08 -1DSBA,ASP,86,,,177.2,55.9,39.72,115.73 -1DSBA,LYS,87,,,177.89,57.11,34.14,116.55 -1DSBA,VAL,88,,,175.96,60.74,32.78,103.38 -1DSBA,THR,89,,,175.08,69.2,69.48,120.16 -1DSBA,VAL,90,,,175.8,69.2,28.75,119.66 -1DSBA,PRO,91,,,180.94,65.74,31.3,133.21 -1DSBA,LEU,92,,,177.72,57.9,39.95,119.55 -1DSBA,PHE,93,,,179.93,63.82,39.28,119.48 -1DSBA,GLU,94,,,180.3,59.26,,115.53 -1DSBA,GLY,95,,,175.67,46.48,,107.63 -1DSBA,VAL,96,,,,,, -1DSBA,GLN,97,,,,,, -1DSBA,LYS,98,,,177.1,57.94,34.18, -1DSBA,THR,99,,,175.44,62.1,68.52,106.81 -1DSBA,GLN,100,,,175.21,57.17,25.49,114.05 -1DSBA,THR,101,,,175.15,60.7,68.62,105.44 -1DSBA,ILE,102,,,173.79,60.66,,120.41 -1DSBA,ARG,103,,,175.01,55.08,,125.41 -1DSBA,SER,104,,,174.5,56.63,67.11,114.41 -1DSBA,ALA,105,,,180.71,55.13,16.83,123.08 -1DSBA,SER,106,,,176.15,61.34,62.1,115.54 -1DSBA,ASP,107,,,178.91,56.89,42.26,119.72 -1DSBA,ILE,108,,,176.79,65.58,38.12,119.48 -1DSBA,ARG,109,,,177.48,59.02,29.76,120.39 -1DSBA,ASP,110,,,179.16,57.41,40.07,115.87 -1DSBA,VAL,111,,,179.14,66.29,30.72,119.66 -1DSBA,PHE,112,,,177.66,61.87,37.95,119.85 -1DSBA,ILE,113,,,182.13,63.48,37.79,121.39 -1DSBA,ASN,114,,,176.17,55.43,38.02,119.74 -1DSBA,ALA,115,,,176.9,51.76,,120.28 -1DSBA,GLY,116,,,173.72,45.08,,105.05 -1DSBA,ILE,117,,,175.11,60.86,37.52,124.72 -1DSBA,LYS,118,,,179.07,56.69,,125.19 -1DSBA,GLY,119,,,174.91,48.13,,112.94 -1DSBA,GLU,120,,,179.9,59.29,28.69,116.63 -1DSBA,GLU,121,,,179.22,58.15,29.53,120.31 -1DSBA,TYR,122,,,176.49,62.79,37.93,121.87 -1DSBA,ASP,123,,,178.21,57.2,39.81,119.89 -1DSBA,ALA,124,,,181.15,54.6,18.01,120.37 -1DSBA,ALA,125,,,180.45,55.07,18.39,118.98 -1DSBA,TRP,126,,,175.87,61.35,28.61,121.19 -1DSBA,ASN,127,,,174.59,53.3,40.17,110.1 -1DSBA,SER,128,,,180.05,59.07,65.51,115.78 -1DSBA,PHE,129,,,178.65,61.55,37.94,123.27 -1DSBA,VAL,130,,,175.94,67.36,30.18,119.47 -1DSBA,VAL,131,,,177.31,67.07,31.39,120.38 -1DSBA,LYS,132,,,180.15,59.67,31.83,119.63 -1DSBA,SER,133,,,176.37,61.1,61.97,114.7 -1DSBA,LEU,134,,,181.25,57.52,44.03,123.31 -1DSBA,VAL,135,,,176.95,68.89,31.34,122.62 -1DSBA,ALA,136,,,,,, -1DSBA,GLN,137,,,,,, -1DSBA,GLN,138,,,,58.99,,118.03 -1DSBA,GLU,139,,,,59.55,, -1DSBA,LYS,140,,,177.69,58.86,29.69, -1DSBA,ALA,141,,,180.72,54.56,18.08,119.16 -1DSBA,ALA,142,,,179.42,54.99,18.31,119.08 -1DSBA,ALA,143,,,178.65,54.28,17.79,116.54 -1DSBA,ASP,144,,,178.22,57.2,40.0,120.02 -1DSBA,VAL,145,,,173.83,60.16,30.71,107.88 -1DSBA,GLN,146,,,,55.82,26.02,117.58 -1DSBA,LEU,147,,,,56.36,42.9, -1DSBA,ARG,148,,,175.76,54.92,, -1DSBA,GLY,149,,,170.93,45.23,,105.29 -1DSBA,VAL,150,,,172.9,57.74,34.82,109.9 -1DSBA,PRO,151,,,175.76,62.3,35.66,133.24 -1DSBA,ALA,152,,,174.65,51.79,25.4,122.1 -1DSBA,MET,153,,,173.18,54.9,36.76,120.66 -1DSBA,PHE,154,,,175.98,55.77,41.43,123.93 -1DSBA,VAL,155,,,175.86,60.67,34.72,122.35 -1DSBA,ASN,156,,,174.06,54.53,,126.51 -1DSBA,GLY,157,,,172.48,46.37,,105.01 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-1EK8A,ALA,55,7.51,,174.44,50.39,,121.77 -1EK8A,SER,56,8.05,,174.02,56.24,,112.74 -1EK8A,VAL,57,8.55,,174.86,61.32,,125.79 -1EK8A,THR,58,9.14,,172.84,59.48,,118.01 -1EK8A,VAL,59,8.66,,175.6,62.48,,120.99 -1EK8A,GLU,60,8.58,,175.97,57.22,,129.51 -1EK8A,ASP,61,8.39,,175.33,53.36,,115.56 -1EK8A,SER,62,8.4,,174.19,61.55,,108.72 -1EK8A,ARG,63,8.37,,174.99,55.33,,117.45 -1EK8A,THR,64,7.61,,173.64,62.85,,115.93 -1EK8A,LEU,65,8.37,,174.57,53.04,,125.08 -1EK8A,LYS,66,9.22,,174.01,55.05,,122.41 -1EK8A,ILE,67,9.39,,174.22,59.76,,126.39 -1EK8A,ASN,68,8.67,,173.65,52.15,,125.81 -1EK8A,VAL,69,8.65,,176.26,61.84,,123.42 -1EK8A,PHE,70,7.8,,176.41,58.69,,124.52 -1EK8A,ASP,71,8.83,,176.57,51.89,,118.54 -1EK8A,ARG,72,8.89,,178.67,59.06,,124.2 -1EK8A,SER,73,8.63,,175.83,61.02,,115.44 -1EK8A,MET,74,8.31,,176.88,53.93,,118.12 -1EK8A,SER,75,7.72,,173.02,64.4,, -1EK8A,PRO,76,,,179.2,66.17,, -1EK8A,ALA,77,7.57,,181.16,54.83,,119.26 -1EK8A,VAL,78,8.23,,176.93,66.65,,119.71 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-1EK8A,LEU,105,8.81,,177.6,54.85,,122.41 -1EK8A,THR,106,7.66,,175.05,60.37,,112.43 -1EK8A,GLU,107,9.0,,178.79,59.53,,121.12 -1EK8A,GLU,108,8.7,,178.37,59.59,,117.33 -1EK8A,ARG,109,7.7,,178.44,58.14,,119.21 -1EK8A,ARG,110,8.6,,179.57,60.64,,118.94 -1EK8A,LYS,111,8.19,,179.38,59.97,,120.19 -1EK8A,ASP,112,8.14,,178.98,57.52,,121.07 -1EK8A,LEU,113,8.74,,178.88,57.65,,118.29 -1EK8A,THR,114,8.14,,175.63,67.31,,115.57 -1EK8A,LYS,115,7.61,,180.06,60.06,,120.73 -1EK8A,ILE,116,7.93,,179.43,64.99,,120.32 -1EK8A,VAL,117,8.44,,178.18,66.0,,117.43 -1EK8A,ARG,118,8.34,,180.2,60.47,,119.91 -1EK8A,GLY,119,8.33,,176.99,47.03,,109.06 -1EK8A,GLU,120,8.41,,179.39,58.66,,122.04 -1EK8A,ALA,121,8.59,,178.62,54.71,,123.93 -1EK8A,GLU,122,7.77,,178.17,58.8,,118.1 -1EK8A,GLN,123,7.8,,178.74,58.73,,116.38 -1EK8A,ALA,124,7.71,,178.54,54.78,,122.58 -1EK8A,ARG,125,8.37,,178.64,60.5,,117.44 -1EK8A,VAL,126,8.33,,178.04,66.28,,118.47 -1EK8A,ALA,127,7.96,,181.26,55.51,,121.81 -1EK8A,VAL,128,8.35,,178.26,67.35,,119.04 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+181,1EK8A,184,GLN,174.98,56.06,,,,,,,,,,,,,,,,7.61,,,,,,,,,,,,,,,,,,,,,,,,,,118.0,,,, +182,1EK8A,185,PHE,180.15,58.94,,,,,,,,,,,,,,,,7.67,,,,,,,,,,,,,,,,,,,,,,,,,,124.98,,,, diff --git a/train_model/test_targets/1ENFA.csv b/train_model/test_targets/1ENFA.csv index e373ce2..3e5702f 100644 --- a/train_model/test_targets/1ENFA.csv +++ b/train_model/test_targets/1ENFA.csv @@ -1,213 +1,211 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1ENFA,ASP,2,,,,,, -1ENFA,LEU,3,8.07,,,,41.88,122.07 -1ENFA,HIS,4,10.64,,,57.1,,122.7 -1ENFA,ASP,5,8.59,,,52.73,46.31,122.55 -1ENFA,LYS,6,9.21,,,60.06,32.11,129.3 -1ENFA,SER,7,9.18,,,60.89,62.9,112.9 -1ENFA,GLU,8,8.13,,,57.29,33.22,120.76 -1ENFA,LEU,9,7.62,,,54.19,42.63,119.26 -1ENFA,THR,10,8.19,,,60.86,70.89,112.29 -1ENFA,ASP,11,8.65,,,57.61,39.51,120.37 -1ENFA,LEU,12,8.09,,,57.71,41.47,121.24 -1ENFA,ALA,13,7.9,,,55.31,18.73,122.06 -1ENFA,LEU,14,7.86,,,58.29,41.57,115.37 -1ENFA,ALA,15,8.07,,,54.98,17.83,120.84 -1ENFA,ASN,16,8.96,,,55.08,36.38,120.36 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+111,1ENFA,116,VAL,,60.507,32.449,,,,,,,,,,,,,,,8.518,,,,,,,,,,,,,,,,,,,,,,,,,,118.407,,,, +112,1ENFA,117,ASP,,55.805,38.757,,,,,,,,,,,,,,,9.376,,,,,,,,,,,,,,,,,,,,,,,,,,127.756,,,, +113,1ENFA,118,GLY,,45.19,,,,,,,,,,,,,,,,9.223,,,,,,,,,,,,,,,,,,,,,,,,,,102.72,,,, +114,1ENFA,119,ILE,,59.197,36.663,,,,,,,,,,,,,,,8.098,,,,,,,,,,,,,,,,,,,,,,,,,,123.589,,,, +115,1ENFA,120,GLN,,57.732,27.345,,,,,,,,,,,,,,,8.833,,,,,,,,,,,,,,,,,,,,,,,,,,129.685,,,, +116,1ENFA,121,LYS,,51.813,31.537,,,,,,,,,,,,,,,8.913,,,,,,,,,,,,,,,,,,,,,,,,,,127.067,,,, +117,1ENFA,122,GLU,,57.301,28.864,,,,,,,,,,,,,,,8.369,,,,,,,,,,,,,,,,,,,,,,,,,,121.093,,,, +118,1ENFA,123,THR,,62.881,69.472,,,,,,,,,,,,,,,8.123,,,,,,,,,,,,,,,,,,,,,,,,,,118.643,,,, +119,1ENFA,124,GLU,,56.31,29.788,,,,,,,,,,,,,,,8.895,,,,,,,,,,,,,,,,,,,,,,,,,,126.812,,,, +120,1ENFA,125,LEU,,53.138,42.808,,,,,,,,,,,,,,,8.601,,,,,,,,,,,,,,,,,,,,,,,,,,119.668,,,, +121,1ENFA,126,ILE,,58.664,39.245,,,,,,,,,,,,,,,8.85,,,,,,,,,,,,,,,,,,,,,,,,,,119.227,,,, +122,1ENFA,127,ARG,,53.912,33.445,,,,,,,,,,,,,,,8.375,,,,,,,,,,,,,,,,,,,,,,,,,,120.448,,,, +123,1ENFA,128,THR,,60.99,68.843,,,,,,,,,,,,,,,8.37,,,,,,,,,,,,,,,,,,,,,,,,,,112.074,,,, +124,1ENFA,129,ASN,,51.818,37.223,,,,,,,,,,,,,,,8.064,,,,,,,,,,,,,,,,,,,,,,,,,,124.136,,,, +125,1ENFA,130,LYS,,56.674,33.613,,,,,,,,,,,,,,,8.255,,,,,,,,,,,,,,,,,,,,,,,,,,122.62,,,, +126,1ENFA,131,LYS,,59.201,32.847,,,,,,,,,,,,,,,8.088,,,,,,,,,,,,,,,,,,,,,,,,,,122.537,,,, +127,1ENFA,132,ASN,,51.749,40.162,,,,,,,,,,,,,,,7.764,,,,,,,,,,,,,,,,,,,,,,,,,,115.629,,,, +128,1ENFA,133,VAL,,58.097,34.612,,,,,,,,,,,,,,,9.21,,,,,,,,,,,,,,,,,,,,,,,,,,122.196,,,, +129,1ENFA,134,THR,,62.604,69.736,,,,,,,,,,,,,,,8.953,,,,,,,,,,,,,,,,,,,,,,,,,,118.411,,,, +130,1ENFA,135,LEU,,57.212,41.105,,,,,,,,,,,,,,,7.884,,,,,,,,,,,,,,,,,,,,,,,,,,121.779,,,, +131,1ENFA,136,GLN,,58.797,28.449,,,,,,,,,,,,,,,8.128,,,,,,,,,,,,,,,,,,,,,,,,,,115.498,,,, +132,1ENFA,137,GLU,,58.623,27.343,,,,,,,,,,,,,,,7.935,,,,,,,,,,,,,,,,,,,,,,,,,,118.569,,,, +133,1ENFA,138,LEU,,57.235,41.222,,,,,,,,,,,,,,,6.921,,,,,,,,,,,,,,,,,,,,,,,,,,113.587,,,, +134,1ENFA,139,ASP,,56.394,41.216,,,,,,,,,,,,,,,8.786,,,,,,,,,,,,,,,,,,,,,,,,,,117.868,,,, +135,1ENFA,140,ILE,,66.05,37.12,,,,,,,,,,,,,,,8.886,,,,,,,,,,,,,,,,,,,,,,,,,,117.477,,,, +136,1ENFA,141,LYS,,60.549,32.266,,,,,,,,,,,,,,,7.945,,,,,,,,,,,,,,,,,,,,,,,,,,115.738,,,, +137,1ENFA,142,ILE,,60.589,37.032,,,,,,,,,,,,,,,8.352,,,,,,,,,,,,,,,,,,,,,,,,,,116.447,,,, +138,1ENFA,143,ARG,,61.598,29.307,,,,,,,,,,,,,,,9.433,,,,,,,,,,,,,,,,,,,,,,,,,,122.644,,,, +139,1ENFA,144,LYS,,59.514,30.814,,,,,,,,,,,,,,,9.166,,,,,,,,,,,,,,,,,,,,,,,,,,121.703,,,, +140,1ENFA,145,ILE,,64.652,37.57,,,,,,,,,,,,,,,6.962,,,,,,,,,,,,,,,,,,,,,,,,,,119.164,,,, +141,1ENFA,146,LEU,,57.203,40.551,,,,,,,,,,,,,,,8.547,,,,,,,,,,,,,,,,,,,,,,,,,,116.374,,,, +142,1ENFA,147,SER,,61.621,62.538,,,,,,,,,,,,,,,9.096,,,,,,,,,,,,,,,,,,,,,,,,,,116.957,,,, +143,1ENFA,148,ASP,,57.174,40.129,,,,,,,,,,,,,,,8.476,,,,,,,,,,,,,,,,,,,,,,,,,,120.849,,,, +144,1ENFA,149,LYS,,58.53,32.813,,,,,,,,,,,,,,,8.421,,,,,,,,,,,,,,,,,,,,,,,,,,115.707,,,, +145,1ENFA,150,TYR,,57.537,38.723,,,,,,,,,,,,,,,7.913,,,,,,,,,,,,,,,,,,,,,,,,,,113.926,,,, +146,1ENFA,151,LYS,,56.572,27.786,,,,,,,,,,,,,,,7.61,,,,,,,,,,,,,,,,,,,,,,,,,,115.048,,,, +147,1ENFA,152,ILE,,65.364,36.512,,,,,,,,,,,,,,,6.499,,,,,,,,,,,,,,,,,,,,,,,,,,106.995,,,, +148,1ENFA,153,TYR,,56.438,36.851,,,,,,,,,,,,,,,8.812,,,,,,,,,,,,,,,,,,,,,,,,,,118.268,,,, +149,1ENFA,154,TYR,,54.6,38.38,,,,,,,,,,,,,,,7.267,,,,,,,,,,,,,,,,,,,,,,,,,,116.229,,,, +150,1ENFA,155,LYS,,59.961,31.845,,,,,,,,,,,,,,,9.394,,,,,,,,,,,,,,,,,,,,,,,,,,128.778,,,, +151,1ENFA,156,ASP,,53.713,39.886,,,,,,,,,,,,,,,7.353,,,,,,,,,,,,,,,,,,,,,,,,,,112.197,,,, +152,1ENFA,157,SER,,57.314,65.308,,,,,,,,,,,,,,,7.248,,,,,,,,,,,,,,,,,,,,,,,,,,114.388,,,, +153,1ENFA,158,GLU,,57.487,29.326,,,,,,,,,,,,,,,9.367,,,,,,,,,,,,,,,,,,,,,,,,,,119.868,,,, +154,1ENFA,159,ILE,,60.065,34.918,,,,,,,,,,,,,,,7.082,,,,,,,,,,,,,,,,,,,,,,,,,,116.683,,,, +155,1ENFA,160,SER,,58.824,66.652,,,,,,,,,,,,,,,9.435,,,,,,,,,,,,,,,,,,,,,,,,,,121.06,,,, +156,1ENFA,161,LYS,,55.052,39.101,,,,,,,,,,,,,,,8.183,,,,,,,,,,,,,,,,,,,,,,,,,,117.856,,,, +157,1ENFA,162,GLY,,47.349,,,,,,,,,,,,,,,,10.877,,,,,,,,,,,,,,,,,,,,,,,,,,109.175,,,, +158,1ENFA,163,LEU,,53.433,46.336,,,,,,,,,,,,,,,9.005,,,,,,,,,,,,,,,,,,,,,,,,,,124.767,,,, +159,1ENFA,164,ILE,,60.373,,,,,,,,,,,,,,,,9.118,,,,,,,,,,,,,,,,,,,,,,,,,,125.882,,,, +160,1ENFA,165,GLU,,54.895,,,,,,,,,,,,,,,,9.386,,,,,,,,,,,,,,,,,,,,,,,,,,125.573,,,, +161,1ENFA,166,PHE,,56.844,,,,,,,,,,,,,,,,9.119,,,,,,,,,,,,,,,,,,,,,,,,,,123.232,,,, +162,1ENFA,170,THR,,58.905,67.999,,,,,,,,,,,,,,,7.382,,,,,,,,,,,,,,,,,,,,,,,,,,109.447,,,, +163,1ENFA,171,PRO,,64.942,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +164,1ENFA,172,ARG,,55.605,31.374,,,,,,,,,,,,,,,7.97,,,,,,,,,,,,,,,,,,,,,,,,,,121.361,,,, +165,1ENFA,173,ASP,,53.235,42.215,,,,,,,,,,,,,,,7.933,,,,,,,,,,,,,,,,,,,,,,,,,,122.919,,,, +166,1ENFA,174,TYR,,56.493,41.31,,,,,,,,,,,,,,,7.937,,,,,,,,,,,,,,,,,,,,,,,,,,116.876,,,, +167,1ENFA,175,SER,,56.815,65.796,,,,,,,,,,,,,,,8.222,,,,,,,,,,,,,,,,,,,,,,,,,,115.969,,,, +168,1ENFA,176,PHE,,57.522,43.038,,,,,,,,,,,,,,,9.295,,,,,,,,,,,,,,,,,,,,,,,,,,117.571,,,, +169,1ENFA,177,ASP,,52.59,41.526,,,,,,,,,,,,,,,8.718,,,,,,,,,,,,,,,,,,,,,,,,,,123.825,,,, +170,1ENFA,178,ILE,,64.001,36.078,,,,,,,,,,,,,,,7.921,,,,,,,,,,,,,,,,,,,,,,,,,,120.763,,,, +171,1ENFA,179,TYR,,56.783,35.986,,,,,,,,,,,,,,,8.605,,,,,,,,,,,,,,,,,,,,,,,,,,116.56,,,, +172,1ENFA,180,ASP,,51.394,39.038,,,,,,,,,,,,,,,7.367,,,,,,,,,,,,,,,,,,,,,,,,,,122.861,,,, +173,1ENFA,181,LEU,,54.145,41.25,,,,,,,,,,,,,,,7.145,,,,,,,,,,,,,,,,,,,,,,,,,,120.517,,,, +174,1ENFA,182,LYS,,,,,,,,,,,,,,,,,,8.545,,,,,,,,,,,,,,,,,,,,,,,,,,118.285,,,, +175,1ENFA,183,GLY,,44.015,,,,,,,,,,,,,,,,7.168,,,,,,,,,,,,,,,,,,,,,,,,,,103.897,,,, +176,1ENFA,184,GLU,,55.964,31.733,,,,,,,,,,,,,,,8.084,,,,,,,,,,,,,,,,,,,,,,,,,,113.951,,,, +177,1ENFA,185,ASN,,52.636,41.261,,,,,,,,,,,,,,,8.062,,,,,,,,,,,,,,,,,,,,,,,,,,113.479,,,, +178,1ENFA,186,ASP,,58.085,39.689,,,,,,,,,,,,,,,8.856,,,,,,,,,,,,,,,,,,,,,,,,,,124.927,,,, +179,1ENFA,187,TYR,,58.424,36.824,,,,,,,,,,,,,,,8.684,,,,,,,,,,,,,,,,,,,,,,,,,,113.477,,,, +180,1ENFA,188,GLU,,57.1,30.321,,,,,,,,,,,,,,,6.687,,,,,,,,,,,,,,,,,,,,,,,,,,118.805,,,, +181,1ENFA,189,ILE,,64.324,38.399,,,,,,,,,,,,,,,7.745,,,,,,,,,,,,,,,,,,,,,,,,,,119.827,,,, +182,1ENFA,190,ASP,,53.707,36.896,,,,,,,,,,,,,,,7.631,,,,,,,,,,,,,,,,,,,,,,,,,,112.74,,,, +183,1ENFA,191,LYS,,57.698,31.557,,,,,,,,,,,,,,,6.741,,,,,,,,,,,,,,,,,,,,,,,,,,119.932,,,, +184,1ENFA,192,ILE,,62.793,36.931,,,,,,,,,,,,,,,6.409,,,,,,,,,,,,,,,,,,,,,,,,,,110.341,,,, +185,1ENFA,193,TYR,,56.298,37.94,,,,,,,,,,,,,,,7.57,,,,,,,,,,,,,,,,,,,,,,,,,,120.314,,,, +186,1ENFA,194,GLU,,58.881,28.535,,,,,,,,,,,,,,,7.846,,,,,,,,,,,,,,,,,,,,,,,,,,120.19,,,, +187,1ENFA,195,ASP,,53.918,39.239,,,,,,,,,,,,,,,7.937,,,,,,,,,,,,,,,,,,,,,,,,,,118.457,,,, +188,1ENFA,196,ASN,,54.364,42.428,,,,,,,,,,,,,,,8.666,,,,,,,,,,,,,,,,,,,,,,,,,,119.772,,,, +189,1ENFA,197,LYS,,58.358,30.857,,,,,,,,,,,,,,,7.823,,,,,,,,,,,,,,,,,,,,,,,,,,118.186,,,, +190,1ENFA,198,THR,,61.384,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +191,1ENFA,199,LEU,,52.566,43.681,,,,,,,,,,,,,,,9.2,,,,,,,,,,,,,,,,,,,,,,,,,,124.583,,,, +192,1ENFA,200,LYS,,55.805,30.99,,,,,,,,,,,,,,,8.547,,,,,,,,,,,,,,,,,,,,,,,,,,122.882,,,, +193,1ENFA,201,SER,,61.879,65.585,,,,,,,,,,,,,,,8.711,,,,,,,,,,,,,,,,,,,,,,,,,,124.977,,,, +194,1ENFA,202,ASP,,55.609,40.516,,,,,,,,,,,,,,,8.7922,,,,,,,,,,,,,,,,,,,,,,,,,,118.371,,,, +195,1ENFA,203,ASP,,54.411,41.239,,,,,,,,,,,,,,,7.912,,,,,,,,,,,,,,,,,,,,,,,,,,116.639,,,, +196,1ENFA,204,ILE,,61.441,39.35,,,,,,,,,,,,,,,7.205,,,,,,,,,,,,,,,,,,,,,,,,,,120.417,,,, +197,1ENFA,205,SER,,59.862,63.681,,,,,,,,,,,,,,,9.557,,,,,,,,,,,,,,,,,,,,,,,,,,123.653,,,, +198,1ENFA,206,HIS,,55.913,30.05,,,,,,,,,,,,,,,7.989,,,,,,,,,,,,,,,,,,,,,,,,,,112.964,,,, +199,1ENFA,207,ILE,,59.223,,,,,,,,,,,,,,,,8.773,,,,,,,,,,,,,,,,,,,,,,,,,,120.157,,,, +200,1ENFA,208,ASP,,53.686,,,,,,,,,,,,,,,,9.252,,,,,,,,,,,,,,,,,,,,,,,,,,127.158,,,, +201,1ENFA,209,VAL,,60.609,32.858,,,,,,,,,,,,,,,9.763,,,,,,,,,,,,,,,,,,,,,,,,,,124.726,,,, +202,1ENFA,210,ASN,,52.492,42.251,,,,,,,,,,,,,,,8.973,,,,,,,,,,,,,,,,,,,,,,,,,,126.407,,,, +203,1ENFA,211,LEU,,52.432,42.792,,,,,,,,,,,,,,,8.726,,,,,,,,,,,,,,,,,,,,,,,,,,120.071,,,, +204,1ENFA,212,TYR,,56.468,40.973,,,,,,,,,,,,,,,8.946,,,,,,,,,,,,,,,,,,,,,,,,,,118.429,,,, +205,1ENFA,213,THR,,60.636,71.189,,,,,,,,,,,,,,,10.398,,,,,,,,,,,,,,,,,,,,,,,,,,116.692,,,, +206,1ENFA,214,LYS,,56.35,32.29,,,,,,,,,,,,,,,8.322,,,,,,,,,,,,,,,,,,,,,,,,,,120.28,,,, +207,1ENFA,215,LYS,,56.34,32.1,,,,,,,,,,,,,,,8.311,,,,,,,,,,,,,,,,,,,,,,,,,,123.66,,,, +208,1ENFA,216,LYS,,56.18,32.87,,,,,,,,,,,,,,,8.319,,,,,,,,,,,,,,,,,,,,,,,,,,123.9,,,, +209,1ENFA,217,VAL,,63.15,32.87,,,,,,,,,,,,,,,7.627,,,,,,,,,,,,,,,,,,,,,,,,,,125.74,,,, diff --git a/train_model/test_targets/1EQTB.csv b/train_model/test_targets/1EQTB.csv index 96db484..da5298a 100644 --- a/train_model/test_targets/1EQTB.csv +++ b/train_model/test_targets/1EQTB.csv @@ -1,68 +1,69 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1EQTB,GLY,2,9.03,,174.08,46.51,,118.55 -1EQTB,TYR,3,,,,,, -1EQTB,SER,4,8.22,4.41,174.28,59.21,63.9,117.38 -1EQTB,SER,5,8.09,4.47,172.93,57.84,63.59,114.94 -1EQTB,ASP,6,7.7,5.49,177.55,53.9,41.4,121.56 -1EQTB,THR,7,7.91,4.23,174.23,62.01,71.09,110.11 -1EQTB,THR,8,9.28,5.0,,59.57,73.01,118.03 -1EQTB,PRO,9,,4.71,176.59,62.65,32.26, -1EQTB,CYS,10,9.06,5.39,173.78,51.37,41.18,118.85 -1EQTB,CYS,11,9.14,4.87,174.93,55.15,45.0,117.5 -1EQTB,PHE,12,9.24,4.3,173.04,58.35,40.42,120.3 -1EQTB,ALA,13,7.61,4.01,173.87,51.29,21.47,122.1 -1EQTB,TYR,14,8.03,4.94,176.89,54.77,42.27,113.21 -1EQTB,ILE,15,9.07,4.39,175.67,61.86,39.04,123.45 -1EQTB,ALA,16,8.5,4.46,177.59,54.2,20.24,127.53 -1EQTB,ARG,17,7.5,4.51,,52.6,31.3,117.28 -1EQTB,PRO,18,,,,,, -1EQTB,MET,19,8.03,4.53,175.67,55.72,33.49,121.56 -1EQTB,PRO,20,,,,,, -1EQTB,ARG,21,8.46,3.43,178.74,58.81,29.38,128.02 -1EQTB,ALA,22,8.59,4.21,178.48,53.78,18.39,118.35 -1EQTB,HIS,23,7.8,4.71,174.04,54.72,29.51,112.35 -1EQTB,ILE,24,7.62,4.07,174.37,62.21,39.24,119.63 -1EQTB,LYS,25,9.37,4.6,175.56,57.02,35.65,124.61 -1EQTB,GLU,26,7.95,4.96,172.86,55.14,31.75,114.71 -1EQTB,TYR,27,8.34,6.01,173.0,56.05,43.2,117.28 -1EQTB,PHE,28,8.51,4.45,172.82,56.72,40.47,114.49 -1EQTB,TYR,29,8.94,5.19,177.66,57.76,39.68,119.41 -1EQTB,THR,30,8.06,4.58,175.18,61.95,70.96,110.96 -1EQTB,SER,31,9.69,4.18,177.85,58.42,64.21,115.03 -1EQTB,GLY,32,9.03,,174.08,46.51,,118.55 -1EQTB,LYS,33,7.95,3.73,178.07,57.19,30.72,117.06 -1EQTB,CYS,34,7.35,4.54,175.15,55.28,38.52,116.21 -1EQTB,SER,35,8.62,4.11,174.22,61.02,63.48,117.28 -1EQTB,ASN,36,8.11,5.31,,50.12,39.45,118.24 -1EQTB,PRO,37,,4.5,176.15,62.55,32.36, -1EQTB,ALA,38,8.12,4.74,175.26,53.25,24.15,121.45 -1EQTB,VAL,39,8.11,4.11,171.89,60.54,34.42,120.17 -1EQTB,VAL,40,8.74,4.46,175.81,59.55,32.16,126.08 -1EQTB,PHE,41,9.06,5.11,174.34,56.59,40.99,123.25 -1EQTB,VAL,42,8.81,5.2,177.68,60.88,32.77,123.54 -1EQTB,THR,43,9.31,5.36,177.0,60.96,71.58,118.22 -1EQTB,ARG,44,8.41,4.04,176.96,59.02,29.59,118.35 -1EQTB,LYS,45,7.59,4.44,175.11,55.78,31.44,116.85 -1EQTB,ASN,46,8.29,4.27,174.61,54.87,36.78,114.6 -1EQTB,ARG,47,7.44,4.41,175.15,55.96,31.23,118.56 -1EQTB,GLN,48,8.72,4.78,174.37,55.26,29.69,123.49 -1EQTB,VAL,49,8.98,4.43,175.04,61.94,34.49,122.95 -1EQTB,CYS,50,8.97,4.73,174.08,58.72,48.49,125.21 -1EQTB,ALA,51,9.77,4.91,174.19,50.94,23.84,124.72 -1EQTB,ASN,52,8.18,3.81,,50.0,38.94,120.17 -1EQTB,PRO,53,,3.88,175.48,63.81,32.16, -1EQTB,GLU,54,7.56,4.06,177.59,56.16,29.24,113.53 -1EQTB,LYS,55,7.21,4.19,177.37,54.16,32.36,117.88 -1EQTB,LYS,56,8.77,3.78,178.88,60.48,32.16,124.88 -1EQTB,TRP,57,8.08,4.31,176.51,59.15,26.61,115.18 -1EQTB,VAL,58,5.65,2.69,177.39,65.95,30.82,122.2 -1EQTB,ARG,59,7.2,3.77,178.96,59.37,29.59,118.08 -1EQTB,GLU,60,8.3,4.07,179.66,59.21,28.66,118.24 -1EQTB,TYR,61,8.58,4.3,178.99,60.11,37.29,122.1 -1EQTB,ILE,62,8.34,3.2,178.2,66.23,37.81,119.1 -1EQTB,ASN,63,7.84,4.49,176.92,55.95,38.42,118.03 -1EQTB,SER,64,7.9,4.47,175.44,60.15,63.9,113.75 -1EQTB,LEU,65,,,,,, -1EQTB,GLU,66,,,,,, -1EQTB,MET,67,8.03,4.53,175.67,55.72,33.49,121.56 -1EQTB,SER,68,,4.45,,56.72,62.16, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1EQTB,1,SER,,56.53,61.972,,,,,,,,,,,,,,,,4.447,,4.002,4.002,,,,,,,,,,,,,,,,,,,,,,,,,, +1,1EQTB,2,PRO,176.185,63.491,31.864,50.522,,,,,,,27.036,,,,,,,,4.453,,1.674,2.239,,3.59,,,3.719,,,,,,,,,,,1.851,1.941,,,,,,,,, +2,1EQTB,3,TYR,176.22,57.215,38.643,,133.297,133.297,,118.091,,118.091,,,,,,,,8.039,4.635,,2.887,3.106,7.156,7.156,,,,,6.857,6.857,,,,,,,,,,,,,,119.148,,,, +3,1EQTB,4,SER,174.314,59.021,63.707,,,,,,,,,,,,,,,8.225,4.412,,3.851,3.929,,,,,,,,,,,,,,,,,,,,,,117.435,,,, +4,1EQTB,5,SER,172.964,57.652,63.403,,,,,,,,,,,,,,,8.094,4.467,,3.6,4.271,,,,,,,,,,,,,,,,,,,,,,114.995,,,, +5,1EQTB,6,ASP,177.586,53.709,41.211,,,,,,,,,,,,,,,7.704,5.493,,2.754,3.025,,,,,,,,,,,,,,,,,,,,,,121.61,,,, +6,1EQTB,7,THR,174.262,61.819,70.896,,,,,,,,,,24.468,,,,,7.909,4.228,4.138,,,,,,,,,,,,,,,,,,1.181,,,,,,110.156,,,, +7,1EQTB,8,THR,,59.376,72.824,,,,,,,,,,21.079,,,,,9.277,4.995,4.167,,,,,,,,,,,,,,,,,,1.389,,,,,,118.079,,,, +8,1EQTB,9,PRO,176.625,62.462,32.069,51.073,,,,,,,27.55,,,,,,,,4.706,,1.843,2.339,,3.886,,,4.047,,,,,,,,,,,2.264,2.422,,,,,,,,, +9,1EQTB,10,CYS,173.817,51.179,40.989,,,,,,,,,,,,,,,9.063,5.393,,2.522,3.177,,,,,,,,,,,,,,,,,,,,,,118.903,,,, +10,1EQTB,11,CYS,174.964,54.955,44.806,,,,,,,,,,,,,,,9.138,4.865,,2.381,2.818,,,,,,,,,,,,,,,,,,,,,,117.547,,,, +11,1EQTB,12,PHE,173.074,58.16,40.232,,131.679,131.679,,131.679,,131.679,,,,,129.738,,,9.245,4.3,,2.547,3.353,7.183,7.183,,,,,7.203,7.203,,,,,,,,,,,7.186,,,120.354,,,, +12,1EQTB,13,ALA,173.909,51.099,21.284,,,,,,,,,,,,,,,7.607,4.006,1.293,,,,,,,,,,,,,,,,,,,,,,,,122.146,,,, +13,1EQTB,14,TYR,176.922,54.58,42.076,,133.297,133.297,,117.123,,117.123,,,,,,,,8.028,4.939,,2.688,3.161,6.82,6.82,,,,,6.766,6.766,,,,,,,,,,,,,,113.261,,,, +14,1EQTB,15,ILE,175.702,61.667,38.849,,14.71,,,,,,,28.782,17.586,,,,,9.073,4.387,2.105,,,1.085,,,,,,,,,,,,,1.649,1.76,1.332,,,,,,123.5,,,, +15,1EQTB,16,ALA,177.625,54.009,20.051,,,,,,,,,,,,,,,8.498,4.46,1.549,,,,,,,,,,,,,,,,,,,,,,,,127.577,,,, +16,1EQTB,17,ARG,,52.406,31.108,43.163,,,,,,,26.317,,,,,,,7.495,4.51,,1.527,1.663,,3.113,,,3.113,,,,,,,,,,,1.486,1.486,,,,,117.328,,,, +17,1EQTB,18,PRO,176.773,62.063,31.35,49.839,,,,,,,26.317,,,,,,,,1.87,,0.759,1.067,,2.931,,,3.082,,,,,,,,,,,0.508,1.455,,,,,,,,, +18,1EQTB,19,LEU,,52.65,42.649,,26.214,24.674,,,,,27.372,,,,,,,5.392,4.462,,1.349,1.417,0.906,0.946,,,,,,,,,,1.671,,,,,,,,,,122.253,,,, +19,1EQTB,20,PRO,177.771,62.85,30.939,50.19,,,,,,,27.755,,,,,,,,4.244,,1.179,2.098,,3.183,,,3.74,,,,,,,,,,,1.606,1.779,,,,,,,,, +20,1EQTB,21,ARG,178.771,58.623,29.193,42.136,,,,,,,26.831,,,,,,,8.461,3.43,,1.389,1.554,,2.358,,,2.788,,,,,,,,,,,1.127,1.322,,,,,128.067,,,, +21,1EQTB,22,ALA,178.511,53.59,18.202,,,,,,,,,,,,,,,8.588,4.213,1.355,,,,,,,,,,,,,,,,,,,,,,,,118.399,,,, +22,1EQTB,23,HIS,174.076,54.529,29.319,,,117.444,,137.267,,,,,,,,,,7.796,4.705,,3.12,3.648,,6.906,,,,,8.537,,,,,,,,,,,,,,,112.404,,,, +23,1EQTB,24,ILE,174.409,62.019,39.054,,13.991,,,,,,,27.55,19.23,,,,,7.621,4.072,1.849,,,0.406,,,,,,,,,,,,,0.798,1.544,1.019,,,,,,119.683,,,, +24,1EQTB,25,LYS,175.591,56.829,35.459,29.912,,,41.827,,,,24.366,,,,,,,9.372,4.599,,1.678,1.678,,1.638,,,1.744,,,2.929,3.077,,,,,,,1.322,1.322,,,,,124.665,,,, +25,1EQTB,26,GLU,172.892,54.951,31.556,,,,,,,,32.891,,,,,,,7.952,4.962,,2.149,2.375,,,,,,,,,,,,,,,,2.259,,,,,,114.759,,,, +26,1EQTB,27,TYR,173.04,55.859,43.008,,132.65,132.65,,118.414,,118.414,,,,,,,,8.34,6.015,,2.54,2.75,6.532,6.532,,,,,6.62,6.62,,,,,,,,,,,,,,117.328,,,, +27,1EQTB,28,PHE,172.854,56.53,40.279,,132.973,132.973,,130.385,,130.385,,,,,128.767,,,8.514,4.447,,3.078,3.143,6.887,6.887,,,,,6.998,6.998,,,,,,,,,,,7.019,,,114.545,,,, +28,1EQTB,29,TYR,177.7,57.567,39.489,,133.297,133.297,,117.767,,117.767,,,,,,,,8.937,5.186,,2.87,3.174,7.252,7.252,,,,,6.752,6.752,,,,,,,,,,,,,,119.46,,,, +29,1EQTB,30,THR,175.22,61.755,70.773,,,,,,,,,,23.852,,,,,8.065,4.583,4.859,,,,,,,,,,,,,,,,,,1.115,,,,,,111.013,,,, +30,1EQTB,31,SER,177.884,58.233,64.022,,,,,,,,,,,,,,,9.686,4.183,,3.705,4.157,,,,,,,,,,,,,,,,,,,,,,115.081,,,, +31,1EQTB,32,GLY,174.112,46.322,,,,,,,,,,,,,,,,9.029,3.9275,,,,,,,,,,,,,,,,,,,,,,,,,118.605,,,, +32,1EQTB,33,LYS,178.105,57.002,30.529,28.68,,,42.136,,,,25.187,,,,,,,7.951,3.728,,0.219,0.521,,1.141,,,1.239,,,2.736,2.776,,,,,,,0.966,0.966,,,,,117.114,,,, +33,1EQTB,34,CYS,175.184,55.088,38.334,,,,,,,,,,,,,,,7.353,4.54,,3.756,2.831,,,,,,,,,,,,,,,,,,,,,,116.258,,,, +34,1EQTB,35,SER,174.26,60.833,63.293,,,,,,,,,,,,,,,8.621,4.108,,3.964,4.062,,,,,,,,,,,,,,,,,,,,,,117.328,,,, +35,1EQTB,36,ASN,,49.926,39.257,,,,,,,,,,,,,,,8.108,5.307,,2.485,2.53,,,7.06,7.141,,,,,,,,,,,,,,,,,,118.292,113.047,,, +36,1EQTB,37,PRO,176.182,62.356,32.172,50.65,,,,,,,27.036,,,,,,,,4.499,,2.248,1.803,,3.693,,,3.907,,,,,,,,,,,2.024,2.069,,,,,,,,, +37,1EQTB,38,ALA,175.295,53.058,23.955,,,,,,,,,,,,,,,8.117,4.736,1.548,,,,,,,,,,,,,,,,,,,,,,,,121.503,,,, +38,1EQTB,39,VAL,171.928,60.346,34.226,,,,,,,,,22.106,20.415,,,,,8.105,4.108,1.098,,,,,,,,,,,,,,,0.214,,,-0.161,,,,,,120.219,,,, +39,1EQTB,40,VAL,175.85,59.355,31.967,,,,,,,,,23.133,22.619,,,,,8.741,4.463,0.053,,,,,,,,,,,,,,,0.275,,,0.304,,,,,,126.13,,,, +40,1EQTB,41,PHE,174.371,56.399,40.801,,131.356,131.356,,131.032,,131.032,,,,,129.414,,,9.058,5.11,,2.751,2.97,7.142,7.142,,,,,6.818,6.818,,,,,,,,,,,7.082,,,123.3,,,, +41,1EQTB,42,VAL,177.718,60.692,32.583,,,,,,,,,20.976,21.181,,,,,8.806,5.196,2.0,,,,,,,,,,,,,,,1.14,,,1.061,,,,,,123.588,,,, +42,1EQTB,43,THR,177.033,60.773,71.389,,,,,,,,,,21.284,,,,,9.311,5.357,4.984,,,,,,,,,,,,,,,,,,1.253,,,,,,118.266,,,, +43,1EQTB,44,ARG,176.997,58.832,29.399,43.023,,,,,,,28.68,,,,,,,8.406,4.036,,1.879,2.008,,3.214,,,3.214,,,,,,,,,,,1.636,1.636,,,,,118.399,,,, +44,1EQTB,45,LYS,175.147,55.593,31.248,28.68,,,42.033,,,,25.187,,,,,,,7.588,4.441,,1.581,2.086,,1.636,,,,,,2.942,,,,,,,,1.324,1.468,,,,,116.9,,,, +45,1EQTB,46,ASN,174.642,54.684,36.589,,,,,,,,,,,,,,,8.288,4.267,,2.927,3.07,,,6.877,7.454,,,,,,,,,,,,,,,,,,114.652,112.939,,, +46,1EQTB,47,ARG,175.183,55.773,31.042,43.416,,,,,,,27.246,,,,,,,7.437,4.41,,1.708,1.841,,3.056,,,3.167,,,,,,,,,,,1.492,1.492,,,,,118.613,,,, +47,1EQTB,48,GLN,174.408,55.072,29.501,,,,,,,,33.918,,,,,,,8.719,4.78,,1.796,2.293,,,,,,,,,,6.776,7.459,,,,,2.144,2.648,,,,,123.537,,,,109.086 +48,1EQTB,49,VAL,175.074,61.748,34.295,,,,,,,,,22.208,20.565,,,,,8.981,4.426,2.218,,,,,,,,,,,,,,,1.154,,,0.979,,,,,,122.999,,,, +49,1EQTB,50,CYS,174.113,58.529,48.299,,,,,,,,,,,,,,,8.972,4.734,,2.721,3.949,,,,,,,,,,,,,,,,,,,,,,125.257,,,, +50,1EQTB,51,ALA,174.223,50.749,23.646,,,,,,,,,,,,,,,9.77,4.911,1.163,,,,,,,,,,,,,,,,,,,,,,,,124.772,,,, +51,1EQTB,52,ASN,,49.808,38.746,,,,,,,,,,,,,,,8.177,3.808,,1.311,2.47,,,6.922,7.166,,,,,,,,,,,,,,,,,,120.219,111.227,,, +52,1EQTB,53,PRO,175.518,63.622,31.967,50.512,,,,,,,26.625,,,,,,,,3.883,,2.016,2.016,,3.571,,,4.009,,,,,,,,,,,1.705,1.863,,,,,,,,, +53,1EQTB,54,GLU,177.624,55.974,29.053,,,,,,,,34.329,,,,,,,7.564,4.063,,1.663,2.003,,,,,,,,,,,,,,,,2.226,2.323,,,,,113.582,,,, +54,1EQTB,55,LYS,177.402,53.97,32.172,27.961,,,42.238,,,,24.674,,,,,,,7.205,4.193,,1.465,1.465,,1.72,,,1.72,,,2.904,3.123,,,,,,,1.196,1.549,,,,,117.931,,,, +55,1EQTB,56,LYS,178.916,60.294,31.967,29.296,,,42.033,,,,24.879,,,,,,,8.77,3.78,,1.93,1.93,,1.704,,,1.704,,,3.001,3.001,,,,,,,1.378,1.484,,,,,124.929,,,, +56,1EQTB,57,TRP,176.543,58.962,26.42,,128.12,,,,121.65,,,,,122.944,,114.532,121.326,8.083,4.306,,3.088,3.088,7.56,,,,,,10.283,,6.145,,,,,,,,,6.746,,7.122,6.267,115.23,,,128.912, +57,1EQTB,58,VAL,177.424,65.76,30.631,,,,,,,,,21.079,20.654,,,,,5.65,2.685,1.655,,,,,,,,,,,,,,,0.321,,,-0.82,,,,,,122.253,,,, +58,1EQTB,59,ARG,178.992,59.182,29.399,43.163,,,,,,,27.344,,,,,,,7.196,3.769,,1.828,1.828,,3.113,,,3.113,,,,,,,,,,,1.515,1.687,,,,,118.127,,,, +59,1EQTB,60,GLU,179.695,59.015,28.474,,,,,,,,35.151,,,,,,,8.301,4.072,,2.205,2.295,,,,,,,,,,,,,,,,2.383,2.564,,,,,118.292,,,, +60,1EQTB,61,TYR,179.029,59.922,37.097,,131.032,131.032,,117.444,,117.444,,,,,,,,8.582,4.296,,2.728,3.534,6.776,6.776,,,,,6.692,6.692,,,,,,,,,,,,,,122.146,,,, +61,1EQTB,62,ILE,178.236,66.035,37.616,,13.888,,,,,,,27.961,16.559,,,,,8.343,3.199,1.623,,,0.495,,,,,,,,,,,,,0.163,1.436,0.504,,,,,,119.148,,,, +62,1EQTB,63,ASN,176.959,55.762,38.232,,,,,,,,,,,,,,,7.839,4.489,,2.889,2.889,,,6.801,7.558,,,,,,,,,,,,,,,,,,118.078,111.441,,, +63,1EQTB,64,SER,175.48,59.955,63.708,,,,,,,,,,,,,,,7.896,4.471,,3.943,4.058,,,,,,,,,,,,,,,,,,,,,,113.796,,,, +64,1EQTB,65,LEU,177.422,55.703,43.882,,26.933,23.236,,,,,27.139,,,,,,,7.913,4.402,,1.763,1.914,0.843,0.808,,,,,,,,,,1.694,,,,,,,,,,122.681,,,, +65,1EQTB,66,SER,173.964,58.856,63.992,,,,,,,,,,,,,,,8.055,4.65,,4.04,4.04,,,,,,,,,,,,,,,,,,,,,,114.545,,,, +66,1EQTB,67,MET,175.701,55.534,33.302,,,,16.867,,,,31.967,,,,,,,8.029,4.528,,2.038,2.182,,,,,,2.137,,,,,,,,,,2.592,,,,,,121.61,,,, +67,1EQTB,68,SER,,59.416,64.741,,,,,,,,,,,,,,,8.034,4.353,,3.864,3.864,,,,,,,,,,,,,,,,,,,,,,121.289,,,, diff --git a/train_model/test_targets/1EZGB.csv b/train_model/test_targets/1EZGB.csv index 82f05ad..a06a6d5 100644 --- a/train_model/test_targets/1EZGB.csv +++ b/train_model/test_targets/1EZGB.csv @@ -1,83 +1,83 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1EZGB,GLN,2,,,,,, -1EZGB,CYS,3,,4.92,,,, -1EZGB,THR,4,7.8,5.29,,,,113.69 -1EZGB,GLY,5,8.14,,,,,111.49 -1EZGB,GLY,6,7.71,,,,,102.76 -1EZGB,ALA,7,8.31,4.47,,,,120.53 -1EZGB,ASP,8,8.12,4.95,,,,114.69 -1EZGB,CYS,9,8.55,5.19,,,,125.36 -1EZGB,THR,10,8.85,4.67,,,,121.72 -1EZGB,SER,11,8.2,4.22,,,,110.64 -1EZGB,CYS,12,7.91,4.44,,,,120.25 -1EZGB,THR,13,8.07,4.77,,,,120.73 -1EZGB,GLY,14,7.37,,,,,111.55 -1EZGB,ALA,15,8.43,4.82,,,,130.08 -1EZGB,CYS,16,8.7,5.34,,,,126.24 -1EZGB,THR,17,9.23,5.27,,,,122.32 -1EZGB,GLY,18,8.25,,,,,114.38 -1EZGB,CYS,19,8.18,5.27,,,,118.08 -1EZGB,GLY,20,8.4,,,,,108.78 -1EZGB,ASN,21,6.66,4.87,,,,112.68 -1EZGB,CYS,22,8.4,5.21,,,, -1EZGB,PRO,23,,5.08,,,, -1EZGB,ASN,24,8.96,5.03,,,,114.78 -1EZGB,ALA,25,6.75,4.02,,,,124.14 -1EZGB,VAL,26,8.07,4.34,,,,115.18 -1EZGB,THR,27,7.75,4.97,,,,112.98 -1EZGB,CYS,28,8.19,5.21,,,,120.44 -1EZGB,THR,29,8.49,5.19,,,,119.92 -1EZGB,ASN,30,9.18,5.01,,,,128.51 -1EZGB,SER,31,8.24,5.49,,,,111.83 -1EZGB,GLN,32,7.53,5.15,,,,116.43 -1EZGB,HIS,33,7.52,4.72,,,,114.33 -1EZGB,CYS,34,7.8,4.84,,,,119.29 -1EZGB,VAL,35,7.09,4.32,,,,111.4 -1EZGB,LYS,36,8.68,4.39,,,,121.5 -1EZGB,ALA,37,6.92,4.16,,,,124.66 -1EZGB,ASN,38,9.44,4.86,,,,116.64 -1EZGB,THR,39,7.26,5.03,,,,112.14 -1EZGB,CYS,40,8.19,5.28,,,,122.36 -1EZGB,THR,41,8.64,5.43,,,,119.22 -1EZGB,GLY,42,8.68,,,,,121.72 -1EZGB,SER,43,8.06,5.97,,,,112.49 -1EZGB,THR,44,8.04,4.71,,,,108.88 -1EZGB,ASP,45,8.22,4.03,,,,116.16 -1EZGB,CYS,46,7.52,4.72,,,,117.91 -1EZGB,ASN,47,7.94,4.22,,,,114.97 -1EZGB,THR,48,9.13,4.52,,,,106.3 -1EZGB,ALA,49,6.8,4.54,,,,127.41 -1EZGB,GLN,50,8.94,4.52,,,,117.91 -1EZGB,THR,51,7.26,5.03,,,,112.02 -1EZGB,CYS,52,8.51,5.13,,,,123.08 -1EZGB,THR,53,8.56,5.02,,,,118.58 -1EZGB,ASN,54,9.3,5.29,,,,129.97 -1EZGB,SER,55,8.39,5.72,,,,110.89 -1EZGB,LYS,56,7.96,5.16,,,,117.67 -1EZGB,ASP,57,8.22,3.68,,,,118.5 -1EZGB,CYS,58,7.37,4.79,,,,119.33 -1EZGB,PHE,59,6.54,4.67,,,,115.83 -1EZGB,GLU,60,8.68,4.54,,,,112.87 -1EZGB,ALA,61,6.96,4.41,,,,124.86 -1EZGB,ASN,62,8.76,4.97,,,,116.6 -1EZGB,THR,63,7.51,5.39,,,,114.84 -1EZGB,CYS,64,9.13,5.38,,,,124.16 -1EZGB,THR,65,8.45,5.17,,,,117.74 -1EZGB,ASP,66,8.89,5.06,,,,131.96 -1EZGB,SER,67,8.54,5.89,,,,111.89 -1EZGB,THR,68,7.96,5.25,,,,108.46 -1EZGB,ASN,69,7.92,3.63,,,,117.4 -1EZGB,CYS,70,8.16,4.78,,,,116.19 -1EZGB,TYR,71,6.6,4.83,,,,114.13 -1EZGB,LYS,72,9.62,4.58,,,,117.31 -1EZGB,ALA,73,7.25,4.34,,,,125.45 -1EZGB,THR,74,8.14,5.14,,,,114.09 -1EZGB,ALA,75,7.7,4.72,,,,126.46 -1EZGB,CYS,76,8.81,5.09,,,,125.68 -1EZGB,THR,77,8.79,4.6,,,,122.18 -1EZGB,ASN,78,7.85,4.52,,,,122.65 -1EZGB,SER,79,7.79,5.68,,,,109.63 -1EZGB,SER,80,8.19,4.83,,,,116.71 -1EZGB,GLY,81,8.79,,,,,108.05 -1EZGB,CYS,82,7.94,4.97,,,, -1EZGB,PRO,83,,4.48,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1EZGB,2,CYS,,,,,,,,,,,,,,,,,,,4.92,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +1,1EZGB,3,THR,,,,,,,,,,,,,,,,,,7.8,5.288,4.135,,,,,,,,,,,,,,,,,,1.148,,,,,,114.111,,,, +2,1EZGB,4,GLY,,,,,,,,,,,,,,,,,,8.143,4.0785,,,,,,,,,,,,,,,,,,,,,,,,,111.91,,,, +3,1EZGB,5,GLY,,,,,,,,,,,,,,,,,,7.712,4.109999999999999,,,,,,,,,,,,,,,,,,,,,,,,,103.175,,,, +4,1EZGB,6,ALA,,,,,,,,,,,,,,,,,,8.309,4.473,1.44,,,,,,,,,,,,,,,,,,,,,,,,120.946,,,, +5,1EZGB,7,ASP,,,,,,,,,,,,,,,,,,8.121,4.954,,2.598,2.915,,,,,,,,,,,,,,,,,,,,,,115.106,,,, +6,1EZGB,8,CYS,,,,,,,,,,,,,,,,,,8.547,5.193,,3.32,4.264,,,,,,,,,,,,,,,,,,,,,,125.78,,,, +7,1EZGB,9,THR,,,,,,,,,,,,,,,,,,8.847,4.673,3.64,,,,,,,,,,,,,,,,,,1.175,,,,,,122.134,,,, +8,1EZGB,10,SER,,,,,,,,,,,,,,,,,,8.2,4.225,,3.97,4.05,,,,,,,,,,,,,,,,,,,,,,111.052,,,, +9,1EZGB,11,CYS,,,,,,,,,,,,,,,,,,7.907,4.444,,3.628,3.708,,,,,,,,,,,,,,,,,,,,,,120.668,,,, +10,1EZGB,12,THR,,,,,,,,,,,,,,,,,,8.07,4.768,4.67,,,,,,,,,,,,,,,,,,1.155,,,,,,121.145,,,, +11,1EZGB,13,GLY,,,,,,,,,,,,,,,,,,7.374,4.0760000000000005,,,,,,,,,,,,,,,,,,,,,,,,,111.965,,,, +12,1EZGB,14,ALA,,,,,,,,,,,,,,,,,,8.428,4.822,1.131,,,,,,,,,,,,,,,,,,,,,,,,130.498,,,, +13,1EZGB,15,CYS,,,,,,,,,,,,,,,,,,8.704,5.336,,3.639,3.732,,,,,,,,,,,,,,,,,,,,,,126.655,,,, +14,1EZGB,16,THR,,,,,,,,,,,,,,,,,,9.228,5.268,3.965,,,,,,,,,,,,,,,,,,1.126,,,,,,122.74,,,, +15,1EZGB,17,GLY,,,,,,,,,,,,,,,,,,8.246,4.087,,,,,,,,,,,,,,,,,,,,,,,,,114.8,,,, +16,1EZGB,18,CYS,,,,,,,,,,,,,,,,,,8.178,5.27,,2.384,3.39,,,,,,,,,,,,,,,,,,,,,,118.5,,,, +17,1EZGB,19,GLY,,,,,,,,,,,,,,,,,,8.397,4.0794999999999995,,,,,,,,,,,,,,,,,,,,,,,,,109.2,,,, +18,1EZGB,20,ASN,,,,,,,,,,,,,,,,,,6.662,4.868,,3.059,3.143,,,7.439,6.627,,,,,,,,,,,,,,,,,,113.1,111.442,,, +19,1EZGB,21,CYS,,,,,,,,,,,,,,,,,,8.397,5.207,,3.376,3.703,,,,,,,,,,,,,,,,,,,,,,123.1,,,, +20,1EZGB,22,PRO,,,,,,,,,,,,,,,,,,,5.075,,2.67,2.73,,3.64,,,3.73,,,,,,,,,,,2.64,2.68,,,,,,,,, +21,1EZGB,23,ASN,,,,,,,,,,,,,,,,,,8.964,5.028,,2.433,2.71,,,8.132,7.271,,,,,,,,,,,,,,,,,,115.193,116.764,,, +22,1EZGB,24,ALA,,,,,,,,,,,,,,,,,,6.755,4.023,1.663,,,,,,,,,,,,,,,,,,,,,,,,124.552,,,, +23,1EZGB,25,VAL,,,,,,,,,,,,,,,,,,8.075,4.339,2.229,,,,,,,,,,,,,,,1.069,,,1.069,,,,,,115.6,,,, +24,1EZGB,26,THR,,,,,,,,,,,,,,,,,,7.745,4.97,3.97,,,,,,,,,,,,,,,,,,1.186,,,,,,113.4,,,, +25,1EZGB,27,CYS,,,,,,,,,,,,,,,,,,8.19,5.205,,3.441,3.644,,,,,,,,,,,,,,,,,,,,,,120.86,,,, +26,1EZGB,28,THR,,,,,,,,,,,,,,,,,,8.494,5.194,3.972,,,,,,,,,,,,,,,,,,1.125,,,,,,120.332,,,, +27,1EZGB,29,ASN,,,,,,,,,,,,,,,,,,9.176,5.008,,2.816,3.101,,,7.644,6.777,,,,,,,,,,,,,,,,,,128.927,111.78,,, +28,1EZGB,30,SER,,,,,,,,,,,,,,,,,,8.236,5.489,,3.225,4.491,,,,,,,,,,,,,,,,,,,,,,112.25,,,, +29,1EZGB,31,GLN,,,,,,,,,,,,,,,,,,7.529,5.147,,1.334,1.885,,,,,,,,,,,,,,,,2.182,2.182,,,,,116.85,,,, +30,1EZGB,32,HIS,,,,,,,,,,,,,,,,,,7.519,4.721,,3.577,3.713,,,,,,,,,,,,,,,,,,,,,,114.75,,,, +31,1EZGB,33,CYS,,,,,,,,,,,,,,,,,,7.805,4.844,,2.999,3.844,,,,,,,,,,,,,,,,,,,,,,119.71,,,, +32,1EZGB,34,VAL,,,,,,,,,,,,,,,,,,7.086,4.324,2.37,,,,,,,,,,,,,,,1.035,,,1.035,,,,,,111.82,,,, +33,1EZGB,35,LYS,,,,,,,,,,,,,,,,,,8.675,4.393,,1.603,1.603,,1.84,,,1.84,,,3.06,3.06,,,,,,,1.391,1.391,,,,,121.916,,,, +34,1EZGB,36,ALA,,,,,,,,,,,,,,,,,,6.915,4.164,1.308,,,,,,,,,,,,,,,,,,,,,,,,125.075,,,, +35,1EZGB,37,ASN,,,,,,,,,,,,,,,,,,9.44,4.861,,2.946,3.023,,,7.838,7.021,,,,,,,,,,,,,,,,,,117.052,113.281,,, +36,1EZGB,38,THR,,,,,,,,,,,,,,,,,,7.256,5.03,3.946,,,,,,,,,,,,,,,,,,1.181,,,,,,112.56,,,, +37,1EZGB,39,CYS,,,,,,,,,,,,,,,,,,8.188,5.275,,3.312,3.666,,,,,,,,,,,,,,,,,,,,,,122.773,,,, +38,1EZGB,40,THR,,,,,,,,,,,,,,,,,,8.636,5.427,4.023,,,,,,,,,,,,,,,,,,1.241,,,,,,119.635,,,, +39,1EZGB,41,GLY,,,,,,,,,,,,,,,,,,8.678,4.446,,,,,,,,,,,,,,,,,,,,,,,,,122.135,,,, +40,1EZGB,42,SER,,,,,,,,,,,,,,,,,,8.059,5.966,,3.164,4.231,,,,,,,,,,,,,,,,,,,,,,112.903,,,, +41,1EZGB,43,THR,,,,,,,,,,,,,,,,,,8.041,4.708,4.346,,,,,,,,,,,,,,,,,,1.13,,,,,,109.295,,,, +42,1EZGB,44,ASP,,,,,,,,,,,,,,,,,,8.219,4.032,,2.802,2.802,,,,,,,,,,,,,,,,,,,,,,116.579,,,, +43,1EZGB,45,CYS,,,,,,,,,,,,,,,,,,7.522,4.723,,2.765,3.548,,,,,,,,,,,,,,,,,,,,,,118.323,,,, +44,1EZGB,46,ASN,,,,,,,,,,,,,,,,,,7.937,4.219,,2.554,3.244,,,,,,,,,,,,,,,,,,,,,,115.382,,,, +45,1EZGB,47,THR,,,,,,,,,,,,,,,,,,9.133,4.516,4.915,,,,,,,,,,,,,,,,,,1.224,,,,,,106.72,,,, +46,1EZGB,48,ALA,,,,,,,,,,,,,,,,,,6.798,4.535,1.249,,,,,,,,,,,,,,,,,,,,,,,,127.83,,,, +47,1EZGB,49,GLN,,,,,,,,,,,,,,,,,,8.94,4.52,,2.256,2.256,,,,,,,,,,,,,,,,2.598,2.598,,,,,118.33,,,, +48,1EZGB,50,THR,,,,,,,,,,,,,,,,,,7.256,5.03,3.946,,,,,,,,,,,,,,,,,,1.181,,,,,,112.434,,,, +49,1EZGB,51,CYS,,,,,,,,,,,,,,,,,,8.509,5.133,,3.176,3.765,,,,,,,,,,,,,,,,,,,,,,123.499,,,, +50,1EZGB,52,THR,,,,,,,,,,,,,,,,,,8.562,5.016,4.044,,,,,,,,,,,,,,,,,,1.245,,,,,,118.996,,,, +51,1EZGB,53,ASN,,,,,,,,,,,,,,,,,,9.296,5.287,,2.755,3.161,,,7.795,6.82,,,,,,,,,,,,,,,,,,130.384,110.782,,, +52,1EZGB,54,SER,,,,,,,,,,,,,,,,,,8.387,5.72,,3.127,4.012,,,,,,,,,,,,,,,,,,,,,,111.305,,,, +53,1EZGB,55,LYS,,,,,,,,,,,,,,,,,,7.965,5.162,,1.627,1.627,,1.75,,,1.75,,,2.9,2.9,,,,,,,1.322,1.47,,,,,118.085,,,, +54,1EZGB,56,ASP,,,,,,,,,,,,,,,,,,8.218,3.676,,1.817,2.354,,,,,,,,,,,,,,,,,,,,,,118.915,,,, +55,1EZGB,57,CYS,,,,,,,,,,,,,,,,,,7.366,4.788,,2.78,3.933,,,,,,,,,,,,,,,,,,,,,,119.75,,,, +56,1EZGB,58,PHE,,,,,,,,,,,,,,,,,,6.544,4.675,,3.275,3.681,7.29,7.29,,,,,7.39,7.39,,,,,,,,,,,7.31,,,116.25,,,, +57,1EZGB,59,GLU,,,,,,,,,,,,,,,,,,8.675,4.536,,1.495,2.312,,,,,,,,,,,,,,,,2.493,2.493,,,,,113.29,,,, +58,1EZGB,60,ALA,,,,,,,,,,,,,,,,,,6.955,4.412,1.284,,,,,,,,,,,,,,,,,,,,,,,,125.28,,,, +59,1EZGB,61,ASN,,,,,,,,,,,,,,,,,,8.764,4.973,,2.992,2.992,,,7.888,7.101,,,,,,,,,,,,,,,,,,117.015,115.048,,, +60,1EZGB,62,THR,,,,,,,,,,,,,,,,,,7.506,5.388,4.027,,,,,,,,,,,,,,,,,,1.239,,,,,,115.253,,,, +61,1EZGB,63,CYS,,,,,,,,,,,,,,,,,,9.132,5.376,,3.213,3.322,,,,,,,,,,,,,,,,,,,,,,124.578,,,, +62,1EZGB,64,THR,,,,,,,,,,,,,,,,,,8.453,5.167,3.971,,,,,,,,,,,,,,,,,,1.225,,,,,,118.16,,,, +63,1EZGB,65,ASP,,,,,,,,,,,,,,,,,,8.888,5.061,,2.682,3.153,,,,,,,,,,,,,,,,,,,,,,132.38,,,, +64,1EZGB,66,SER,,,,,,,,,,,,,,,,,,8.54,5.893,,3.227,4.069,,,,,,,,,,,,,,,,,,,,,,112.303,,,, +65,1EZGB,67,THR,,,,,,,,,,,,,,,,,,7.957,5.248,4.08,,,,,,,,,,,,,,,,,,1.138,,,,,,108.875,,,, +66,1EZGB,68,ASN,,,,,,,,,,,,,,,,,,7.92,3.634,,2.529,2.643,,,,,,,,,,,,,,,,,,,,,,117.82,,,, +67,1EZGB,69,CYS,,,,,,,,,,,,,,,,,,8.156,4.776,,3.01,3.655,,,,,,,,,,,,,,,,,,,,,,116.603,,,, +68,1EZGB,70,TYR,,,,,,,,,,,,,,,,,,6.603,4.825,,3.0,3.29,7.18,7.18,,,,,6.5,6.5,,,,,,,,,,,,,,114.55,,,, +69,1EZGB,71,LYS,,,,,,,,,,,,,,,,,,9.618,4.575,,1.427,1.974,,1.725,,,1.725,,,3.05,3.05,,,,,,,1.626,1.626,,,,,117.73,,,, +70,1EZGB,72,ALA,,,,,,,,,,,,,,,,,,7.248,4.342,1.401,,,,,,,,,,,,,,,,,,,,,,,,125.87,,,, +71,1EZGB,73,THR,,,,,,,,,,,,,,,,,,8.144,5.142,4.289,,,,,,,,,,,,,,,,,,1.337,,,,,,114.51,,,, +72,1EZGB,74,ALA,,,,,,,,,,,,,,,,,,7.702,4.724,1.457,,,,,,,,,,,,,,,,,,,,,,,,126.878,,,, +73,1EZGB,75,CYS,,,,,,,,,,,,,,,,,,8.813,5.091,,2.654,3.571,,,,,,,,,,,,,,,,,,,,,,126.098,,,, +74,1EZGB,76,THR,,,,,,,,,,,,,,,,,,8.787,4.601,4.145,,,,,,,,,,,,,,,,,,1.324,,,,,,122.6,,,, +75,1EZGB,77,ASN,,,,,,,,,,,,,,,,,,7.849,4.521,,3.116,3.325,,,,,,,,,,,,,,,,,,,,,,123.07,,,, +76,1EZGB,78,SER,,,,,,,,,,,,,,,,,,7.785,5.679,,3.549,3.888,,,,,,,,,,,,,,,,,,,,,,110.045,,,, +77,1EZGB,79,SER,,,,,,,,,,,,,,,,,,8.189,4.832,,3.97,4.19,,,,,,,,,,,,,,,,,,,,,,117.13,,,, +78,1EZGB,80,GLY,,,,,,,,,,,,,,,,,,8.787,3.822,,,,,,,,,,,,,,,,,,,,,,,,,108.47,,,, +79,1EZGB,81,CYS,,,,,,,,,,,,,,,,,,7.938,4.973,,2.955,3.585,,,,,,,,,,,,,,,,,,,,,,117.65,,,, +80,1EZGB,82,PRO,,,,,,,,,,,,,,,,,,,4.48,,1.96,2.28,,3.86,,,3.95,,,,,,,,,,,1.88,1.88,,,,,,,,, +81,1EZGB,83,GLY,,,,,,,,,,,,,,,,,,8.589,3.927,,,,,,,,,,,,,,,,,,,,,,,,,110.275,,,, diff --git a/train_model/test_targets/1F2MA.csv b/train_model/test_targets/1F2MA.csv index b57836a..763f7e5 100644 --- a/train_model/test_targets/1F2MA.csv +++ b/train_model/test_targets/1F2MA.csv @@ -1,137 +1,130 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1F2MA,LYS,6,,,,,, -1F2MA,LEU,7,,4.56,,54.75,, -1F2MA,HIS,8,,5.035,,54.85,, -1F2MA,LYS,9,,4.82,,55.75,, -1F2MA,GLU,10,,5.07,,,, -1F2MA,PRO,11,,4.94,,63.15,, -1F2MA,ALA,12,,5.015,,51.45,, -1F2MA,THR,13,,4.73,,,, -1F2MA,LEU,14,,4.140000000000001,,56.65,, -1F2MA,ILE,15,,4.25,,,, -1F2MA,LYS,16,,4.4399999999999995,,,, -1F2MA,ALA,17,,4.470000000000001,,52.25,, -1F2MA,ILE,18,,4.085,,63.25,, -1F2MA,ASP,19,,4.465,,,, -1F2MA,GLY,20,,,,47.45,, -1F2MA,ASP,21,,4.925,,,, -1F2MA,THR,22,,5.645,,61.55,, -1F2MA,VAL,23,,4.66,,59.95,, -1F2MA,LYS,24,,5.445,,55.75,, -1F2MA,LEU,25,,5.225,,52.95,, -1F2MA,MET,26,,4.885,,54.85,, -1F2MA,TYR,27,,5.0649999999999995,,56.75,, -1F2MA,LYS,28,,3.6100000000000003,,57.25,, -1F2MA,GLY,29,,,,45.45,, -1F2MA,GLN,30,,5.05,,52.25,, -1F2MA,PRO,31,,4.84,,62.55,, -1F2MA,MET,32,,4.665,,55.75,, -1F2MA,THR,33,,4.535,,63.65,, -1F2MA,PHE,34,,4.965,,,, -1F2MA,ARG,35,,5.12,,52.55,, -1F2MA,LEU,36,,,,,, -1F2MA,LEU,37,,3.92,,,, -1F2MA,LEU,38,,4.31,,57.15,, -1F2MA,VAL,39,,5.485,,,, -1F2MA,ASP,40,,5.1850000000000005,,,, -1F2MA,THR,41,,4.99,,,, -1F2MA,PRO,42,,,,,, -1F2MA,GLU,43,,,,,, -1F2MA,THR,44,,4.4,,62.35,, -1F2MA,LYS,45,,4.24,,,, -1F2MA,HIS,46,,4.915,,,, -1F2MA,PRO,47,,,,,, -1F2MA,LYS,48,,,,,, -1F2MA,LYS,49,,,,,, -1F2MA,GLY,50,,,,,, -1F2MA,VAL,51,,4.1,,,, -1F2MA,GLU,52,,4.29,,,, -1F2MA,LYS,53,,,,,, -1F2MA,TYR,54,,4.39,,,, -1F2MA,GLY,55,,,,48.55,, -1F2MA,PRO,56,,,,,, -1F2MA,GLU,57,,,,,, -1F2MA,ALA,58,,4.175,,55.75,, -1F2MA,SER,59,,3.98,,59.55,, -1F2MA,ALA,60,,4.0649999999999995,,54.95,, -1F2MA,PHE,61,,4.055,,,, -1F2MA,THR,62,,3.59,,,, -1F2MA,LYS,63,,3.58,,60.25,, -1F2MA,LYS,64,,3.935,,59.15,, -1F2MA,MET,65,,3.925,,59.55,, 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+92,1F2MA,106,GLN,,,,,,,,,,,,,,,,,,,4.34,,2.0,1.47,,,,,,,,,,,,,,,,2.38,2.38,,,,,,,,, +93,1F2MA,107,GLY,,44.9,,,,,,,,,,,,,,,,,4.145,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +94,1F2MA,108,LEU,,51.9,,,24.3,21.3,,,,,,,,,,,,,4.36,,1.47,1.47,0.78,0.48,,,,,,,,,,1.23,,,,,,,,,,,,,, +95,1F2MA,109,ALA,,48.8,20.2,,,,,,,,,,,,,,,,4.44,1.08,,,,,,,,,,,,,,,,,,,,,,,,,,,, +96,1F2MA,110,LYS,,52.5,,,,,,,,,,,,,,,,,5.11,,1.88,1.88,,,,,,,,,,,,,,,,,,,,,,,,,, +97,1F2MA,111,VAL,,61.9,,,,,,,,,,,,,,,,,,2.0,,,,,,,,,,,,,,,0.98,,,0.92,,,,,,,,,, +98,1F2MA,112,ALA,,49.6,20.8,,,,,,,,,,,,,,,,4.23,1.01,,,,,,,,,,,,,,,,,,,,,,,,,,,, +99,1F2MA,113,TYR,,56.8,,,131.7,131.7,,116.6,,116.6,129.9,,,,155.5,,,,3.97,,3.04,3.04,6.97,6.97,,,,,6.76,6.76,,,,,,,,,,,,,,,,,, +100,1F2MA,114,VAL,,60.5,,,,,,,,,,20.6,19.1,,,,,,3.75,1.86,,,,,,,,,,,,,,,0.75,,,0.72,,,,,,,,,, +101,1F2MA,115,TYR,,53.5,,,132.2,132.2,,116.5,,116.5,129.6,,,,155.6,,,,4.84,,3.05,3.05,7.2,7.2,,,,,6.87,6.87,,,,,,,,,,,,,,,,,, +102,1F2MA,116,LYS,,54.6,,,,,,,,,,,,,,,,,3.97,,1.76,1.76,,,,,,,,,,,,,,,,,,,,,,,,,, +103,1F2MA,118,ASN,,50.1,,,,,,,,,,,,,,,,,5.29,,3.08,3.08,,,,,,,,,,,,,,,,,,,,,,,,,, +104,1F2MA,119,ASN,,50.6,,,,,,,,,,,,,,,,,4.91,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +105,1F2MA,120,THR,,67.5,65.1,,,,,,,,,,20.1,,,,,,3.88,3.81,,,,,,,,,,,,,,,,,,0.76,,,,,,,,,, +106,1F2MA,121,HIS,,51.9,,,,117.8,,136.3,,,,,,,,,,,5.48,,3.26,2.35,,4.33,,,,,7.91,,,,,,,,,,,,,,,,,,, +107,1F2MA,122,GLU,,59.7,,,,,,,,,,,,,,,,,3.71,,2.21,2.21,,,,,,,,,,,,,,,,,,,,,,,,,, +108,1F2MA,123,GLN,,,,,,,,,,,,,,,,,,,4.01,,2.14,1.99,,,,,,,,,,,,,,,,,,,,,,,,,, +109,1F2MA,124,LEU,,56.7,,,24.1,22.4,,,,,25.6,,,,,,,,4.1,,1.8,1.8,0.89,0.75,,,,,,,,,,1.5,,,,,,,,,,,,,, +110,1F2MA,125,LEU,,57.2,,,22.6,22.6,,,,,27.7,,,,,,,,4.03,,1.88,1.88,0.93,0.79,,,,,,,,,,1.81,,,,,,,,,,,,,, +111,1F2MA,126,ARG,,58.8,,,,,,,,,,,,,,,,,4.04,,1.98,1.98,,,,,,,,,,,,,,,,,,,,,,,,,, +112,1F2MA,127,LYS,,58.3,,,,,,,,,,,,,,,,,4.16,,2.04,2.04,,,,,,,,,,,,,,,,,,,,,,,,,, +113,1F2MA,128,SER,,,,,,,,,,,,,,,,,,,4.32,,4.1,4.1,,,,,,,,,,,,,,,,,,,,,,,,,, +114,1F2MA,129,GLU,,,,,,,,,,,,,,,,,,,3.93,,2.21,2.21,,,,,,,,,,,,,,,,,,,,,,,,,, +115,1F2MA,130,ALA,,53.4,16.2,,,,,,,,,,,,,,,,3.86,1.51,,,,,,,,,,,,,,,,,,,,,,,,,,,, +116,1F2MA,131,GLN,,,,,,,,,,,,,,,,,,,4.01,,2.21,2.21,,,,,,,,,,,,,,,,,,,,,,,,,, +117,1F2MA,132,ALA,,54.2,17.0,,,,,,,,,,,,,,,,3.97,1.77,,,,,,,,,,,,,,,,,,,,,,,,,,,, +118,1F2MA,133,LYS,,58.0,,,,,,,,,,,,,,,,,3.42,,1.26,0.78,,0.46,,,0.46,,,,,,,,,,,0.14,0.14,,,,,,,,, +119,1F2MA,134,LYS,,57.7,,,,,,,,,,,,,,,,,3.98,,1.96,1.96,,,,,,,,,,,,,,,,,,,,,,,,,, +120,1F2MA,135,GLU,,55.1,,,,,,,,,,,,,,,,,4.07,,2.05,2.05,,,,,,,,,,,,,,,,,,,,,,,,,, +121,1F2MA,136,LYS,,55.2,,,,,,,,,,,,,,,,,3.57,,2.08,2.08,,,,,,,,,,,,,,,,,,,,,,,,,, +122,1F2MA,137,LEU,,53.5,,,23.8,21.6,,,,,25.1,,,,,,,,4.21,,1.54,1.54,1.0,0.85,,,,,,,,,,1.67,,,,,,,,,,,,,, +123,1F2MA,138,ASN,,,,,,,,,,,,,,,,,,,3.93,,2.85,2.85,,,,,,,,,,,,,,,,,,,,,,,,,, +124,1F2MA,139,ILE,,64.2,,,12.0,,,,,,,,13.9,,,,,,3.35,1.1,,,0.05,,,,,,,,,,,,,0.51,0.51,0.17,,,,,,,,,, +125,1F2MA,140,TRP,,53.2,28.4,,126.5,127.2,,,119.7,138.4,109.7,,,122.4,,113.3,119.7,,4.91,,3.71,2.85,7.01,,,,,,,,7.68,,,,,,,,,7.13,,7.51,7.09,120.8,,,, +126,1F2MA,141,SER,,58.3,,,,,,,,,,,,,,,,,4.24,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +127,1F2MA,142,GLU,,,,,,,,,,,,,,,,,,,,,1.97,1.97,,,,,,,,,,,,,,,,,,,,,,,,,, +128,1F2MA,143,ASP,,,,,,,,,,,,,,,,,,,4.7,,2.7,2.7,,,,,,,,,,,,,,,,,,,,,,,,,, diff --git a/train_model/test_targets/1FD3D.csv b/train_model/test_targets/1FD3D.csv index caa4252..e26e1b3 100644 --- a/train_model/test_targets/1FD3D.csv +++ b/train_model/test_targets/1FD3D.csv @@ -1,42 +1,42 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1FD3D,GLY,1,,,,,, -1FD3D,ILE,2,8.57,3.9,,,, -1FD3D,GLY,3,9.27,,,,, -1FD3D,ASP,4,7.27,4.61,,,, -1FD3D,PRO,5,,4.09,,,, -1FD3D,VAL,6,7.67,3.54,,,, -1FD3D,THR,7,8.84,3.62,,,, -1FD3D,CYS,8,7.5,3.9,,,, -1FD3D,LEU,9,7.83,4.28,,,, -1FD3D,LYS,10,8.3,4.05,,,, -1FD3D,SER,11,7.5,4.44,,,, -1FD3D,GLY,12,7.97,,,,, -1FD3D,ALA,13,7.02,4.8,,,, -1FD3D,ILE,14,8.37,4.64,,,, -1FD3D,CYS,15,8.48,5.5,,,, -1FD3D,HIS,16,9.58,4.83,,,, -1FD3D,PRO,17,,4.36,,,, -1FD3D,VAL,18,8.72,3.14,,,, -1FD3D,PHE,19,9.27,4.8,,,, -1FD3D,CYS,20,8.87,4.96,,,, -1FD3D,PRO,21,,4.17,,,, -1FD3D,ARG,22,8.3,3.91,,,, -1FD3D,ARG,23,8.53,3.73,,,, -1FD3D,TYR,24,8.32,4.55,,,, -1FD3D,LYS,25,8.43,4.45,,,, -1FD3D,GLN,26,9.03,4.73,,,, -1FD3D,ILE,27,8.69,4.68,,,, -1FD3D,GLY,28,7.38,,,,, -1FD3D,THR,29,8.74,4.8,,,, -1FD3D,CYS,30,7.25,4.44,,,, -1FD3D,GLY,31,7.43,,,,, -1FD3D,LEU,32,7.1,4.51,,,, -1FD3D,PRO,33,,4.13,,,, -1FD3D,GLY,34,8.31,,,,, -1FD3D,THR,35,7.67,4.2,,,, -1FD3D,LYS,36,8.37,4.37,,,, -1FD3D,CYS,37,7.9,5.08,,,, -1FD3D,CYS,38,9.65,5.31,,,, -1FD3D,LYS,39,9.82,4.46,,,, -1FD3D,LYS,40,8.51,3.58,,,, -1FD3D,PRO,41,,4.05,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1FD3D,1,GLY,,,,,,,,,,,,,,,,,,,3.75,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +1,1FD3D,2,ILE,,,,,,,,,,,,,,,,,,8.57,3.9,1.6,,,0.7,,,,,,,,,,,,,1.5,0.85,0.91,,,,,,,,,, +2,1FD3D,3,GLY,,,,,,,,,,,,,,,,,,9.27,3.35,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +3,1FD3D,4,ASP,,,,,,,,,,,,,,,,,,7.27,4.61,,2.81,2.51,,,,,,,,,,,,,,,,,,,,,,,,,, +4,1FD3D,5,PRO,,,,,,,,,,,,,,,,,,,4.09,,2.42,2.42,,3.82,,,3.62,,,,,,,,,,,2.1,2.1,,,,,,,,, +5,1FD3D,6,VAL,,,,,,,,,,,,,,,,,,7.67,3.54,2.03,,,,,,,,,,,,,,,0.92,,,0.82,,,,,,,,,, +6,1FD3D,7,THR,,,,,,,,,,,,,,,,,,8.84,3.62,3.78,,,,,,,,,,,,,,,,,,1.16,,,,,,,,,, +7,1FD3D,8,CYS,,,,,,,,,,,,,,,,,,7.5,3.9,,2.79,2.79,,,,,,,,,,,,,,,,,,,,,,,,,, +8,1FD3D,9,LEU,,,,,,,,,,,,,,,,,,7.83,4.28,,1.69,1.64,0.85,0.85,,,,,,,,,,1.79,,,,,,,,,,,,,, +9,1FD3D,10,LYS,,,,,,,,,,,,,,,,,,8.3,4.05,,1.83,1.72,,1.53,,,1.53,,,2.81,2.81,,,,,,,1.41,1.41,,7.42,,,,,,, +10,1FD3D,11,SER,,,,,,,,,,,,,,,,,,7.5,4.44,,3.89,3.89,,,,,,,,,,,,,,,,,,,,,,,,,, +11,1FD3D,12,GLY,,,,,,,,,,,,,,,,,,7.97,3.84,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +12,1FD3D,13,ALA,,,,,,,,,,,,,,,,,,7.02,4.8,1.15,,,,,,,,,,,,,,,,,,,,,,,,,,,, +13,1FD3D,14,ILE,,,,,,,,,,,,,,,,,,8.37,4.64,1.78,,,0.51,,,,,,,,,,,,,1.13,1.03,0.85,,,,,,,,,, +14,1FD3D,15,CYS,,,,,,,,,,,,,,,,,,8.48,5.5,,2.72,2.68,,,,,,,,,,,,,,,,,,,,,,,,,, +15,1FD3D,16,HIS,,,,,,,,,,,,,,,,,,9.58,4.83,,3.08,2.42,,7.25,,,,,7.16,,,,,,,,,,,,,,,,,,, +16,1FD3D,17,PRO,,,,,,,,,,,,,,,,,,,4.36,,2.16,2.16,,3.41,,,2.34,,,,,,,,,,,1.72,1.67,,,,,,,,, +17,1FD3D,18,VAL,,,,,,,,,,,,,,,,,,8.72,3.14,2.49,,,,,,,,,,,,,,,0.89,,,0.81,,,,,,,,,, +18,1FD3D,19,PHE,,,,,,,,,,,,,,,,,,9.27,4.8,,2.94,2.94,6.91,6.91,,,,,7.16,7.16,,,,,,,,,,,7.25,,,,,,, +19,1FD3D,20,CYS,,,,,,,,,,,,,,,,,,8.87,4.96,,2.66,2.66,,,,,,,,,,,,,,,,,,,,,,,,,, +20,1FD3D,21,PRO,,,,,,,,,,,,,,,,,,,4.17,,1.98,1.27,,2.7,,,2.4,,,,,,,,,,,0.9,0.85,,,,,,,,, +21,1FD3D,22,ARG,,,,,,,,,,,,,,,,,,8.3,3.91,,1.67,1.67,,3.11,,,3.11,7.15,,,,,,,,,,1.62,1.58,,,,,,,,, +22,1FD3D,23,ARG,,,,,,,,,,,,,,,,,,8.53,3.73,,2.25,2.25,,3.09,,,3.09,7.04,,,,,,,,,,1.83,1.49,,,,,,,,, +23,1FD3D,24,TYR,,,,,,,,,,,,,,,,,,8.32,4.55,,3.2,2.25,6.75,6.75,,,,,6.61,6.61,,,,,,,,,,,,,,,,,, +24,1FD3D,25,LYS,,,,,,,,,,,,,,,,,,8.43,4.45,,1.63,1.63,,1.51,,,1.51,,,2.82,2.82,,,,,,,1.29,1.2,,,,,,,,, +25,1FD3D,26,GLN,,,,,,,,,,,,,,,,,,9.03,4.73,,1.98,1.98,,,,,,,,,,7.9,7.26,,,,,2.36,2.36,,,,,,,,, +26,1FD3D,27,ILE,,,,,,,,,,,,,,,,,,8.69,4.68,2.09,,,0.68,,,,,,,,,,,,,0.65,0.61,0.76,,,,,,,,,, +27,1FD3D,28,GLY,,,,,,,,,,,,,,,,,,7.38,4.33,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +28,1FD3D,29,THR,,,,,,,,,,,,,,,,,,8.74,4.8,4.37,,,,,,,,,,,,,,,,,,1.06,,,,,,,,,, +29,1FD3D,30,CYS,,,,,,,,,,,,,,,,,,7.25,4.44,,3.09,2.92,,,,,,,,,,,,,,,,,,,,,,,,,, +30,1FD3D,31,GLY,,,,,,,,,,,,,,,,,,7.43,3.79,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +31,1FD3D,32,LEU,,,,,,,,,,,,,,,,,,7.1,4.51,,1.49,1.35,0.83,0.8,,,,,,,,,,1.55,,,,,,,,,,,,,, +32,1FD3D,33,PRO,,,,,,,,,,,,,,,,,,,4.13,,2.22,1.79,,3.75,,,3.54,,,,,,,,,,,1.99,1.92,,,,,,,,, +33,1FD3D,34,GLY,,,,,,,,,,,,,,,,,,8.31,3.83,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +34,1FD3D,35,THR,,,,,,,,,,,,,,,,,,7.67,4.2,3.7,,,,,,,,,,,,,,,,,,0.92,,,,,,,,,, +35,1FD3D,36,LYS,,,,,,,,,,,,,,,,,,8.37,4.37,,1.58,1.58,,1.35,,,1.22,,,2.86,2.77,,,,,,,1.11,1.11,,,,,,,,, +36,1FD3D,37,CYS,,,,,,,,,,,,,,,,,,7.9,5.08,,2.35,1.99,,,,,,,,,,,,,,,,,,,,,,,,,, +37,1FD3D,38,CYS,,,,,,,,,,,,,,,,,,9.65,5.31,,2.68,2.59,,,,,,,,,,,,,,,,,,,,,,,,,, +38,1FD3D,39,LYS,,,,,,,,,,,,,,,,,,9.82,4.46,,1.79,1.79,,1.48,,,1.48,,,2.94,2.94,,,,,,,1.26,1.26,,7.43,,,,,,, +39,1FD3D,40,LYS,,,,,,,,,,,,,,,,,,8.51,3.58,,1.39,1.15,,1.4,,,1.4,,,2.75,2.75,,,,,,,1.01,1.01,,,,,,,,, +40,1FD3D,41,PRO,,,,,,,,,,,,,,,,,,,4.05,,2.02,2.02,,3.09,,,2.9,,,,,,,,,,,1.72,1.57,,,,,,,,, diff --git a/train_model/test_targets/1FDQA.csv b/train_model/test_targets/1FDQA.csv index 4059f0f..a592f97 100644 --- a/train_model/test_targets/1FDQA.csv +++ b/train_model/test_targets/1FDQA.csv @@ -1,132 +1,131 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1FDQA,VAL,1,,4.138333333333334,,63.605999999999995,31.818, -1FDQA,GLU,2,9.448333333333334,4.1066666666666665,,60.902,28.628000000000004,121.09833333333331 -1FDQA,ALA,3,8.013333333333334,3.9949999999999997,,54.403999999999996,18.454,120.20166666666667 -1FDQA,PHE,4,7.988333333333333,4.328333333333334,,59.510000000000005,39.824,110.46166666666669 -1FDQA,CYS,5,7.421666666666667,4.4816666666666665,,60.95399999999999,26.53,115.87666666666667 -1FDQA,ALA,6,8.396666666666667,4.14,,50.75599999999999,19.374000000000002,128.63833333333332 -1FDQA,THR,7,7.841666666666668,4.591666666666666,,63.104,68.796,114.73 -1FDQA,TRP,8,9.693333333333333,5.2250000000000005,,55.138,32.066,126.995 -1FDQA,LYS,9,9.785000000000002,5.323333333333333,,54.483999999999995,35.588,120.25 -1FDQA,LEU,10,7.751666666666665,3.845,,56.222,42.739999999999995,124.71 -1FDQA,THR,11,9.516666666666667,4.495,,61.779999999999994,69.64200000000001,117.39333333333332 -1FDQA,ASN,12,7.625,4.801666666666667,,53.398,41.785000000000004,117.61333333333334 -1FDQA,SER,13,8.3225,4.995,,57.212,64.598,115.5875 -1FDQA,GLN,14,9.311666666666667,4.753333333333333,,54.914,31.936,126.54 -1FDQA,ASN,15,9.391666666666667,4.765,,53.984,39.662,121.74666666666667 -1FDQA,PHE,16,8.721666666666666,4.403333333333333,,59.751999999999995,39.92999999999999,118.955 -1FDQA,ASP,17,8.681666666666667,4.223333333333334,,58.456,41.7,118.91666666666667 -1FDQA,GLU,18,8.225,3.723333333333333,,59.410000000000004,28.296,117.09833333333331 -1FDQA,TYR,19,7.611666666666667,3.8733333333333335,,62.54600000000001,39.188,120.175 -1FDQA,MET,20,8.225,3.1966666666666668,,60.092,34.408,116.02833333333332 -1FDQA,LYS,21,8.51,3.6799999999999997,,59.938,32.326,118.17333333333333 -1FDQA,ALA,22,8.041666666666666,3.9933333333333336,,54.7,17.85,123.25999999999999 -1FDQA,LEU,23,7.361666666666667,3.31,,55.408,43.578,115.52833333333332 -1FDQA,GLY,24,7.588333333333334,,,44.641999999999996,,105.17333333333333 -1FDQA,VAL,25,7.555,3.6133333333333333,,62.99799999999999,31.522,121.24666666666667 -1FDQA,GLY,26,8.886666666666667,,,45.16799999999999,,114.98333333333335 -1FDQA,PHE,27,8.636666666666665,3.7816666666666667,,62.584,39.29,120.41166666666668 -1FDQA,ALA,28,8.803333333333333,3.8883333333333336,,55.254,17.633999999999997,119.96833333333332 -1FDQA,THR,29,7.591666666666666,3.606666666666667,,65.7,67.55,114.97666666666667 -1FDQA,ARG,30,8.433333333333334,3.795,,59.572,29.522000000000002,122.16000000000001 -1FDQA,GLN,31,7.7250000000000005,3.7649999999999992,,58.69,27.926,115.27833333333332 -1FDQA,VAL,32,6.791666666666667,3.598333333333333,,64.92800000000001,31.508,116.19999999999999 -1FDQA,GLY,33,8.819999999999999,,,47.21999999999999,,109.99333333333334 -1FDQA,ASN,34,8.258333333333333,4.761666666666667,,55.428,39.306,116.26166666666666 -1FDQA,VAL,35,7.243333333333333,4.460000000000001,,61.751999999999995,33.050000000000004,111.28833333333334 -1FDQA,THR,36,7.4316666666666675,4.155,,63.79,69.30800000000002,116.985 -1FDQA,LYS,37,,,,,, -1FDQA,PRO,38,,4.622,,62.562,33.214, -1FDQA,THR,39,8.521666666666667,5.226666666666667,,61.824,70.79400000000001,116.58333333333333 -1FDQA,VAL,40,9.75,5.038333333333333,,60.99000000000001,34.742000000000004,127.94833333333334 -1FDQA,ILE,41,9.815,5.03,,60.944,40.29,127.39166666666665 -1FDQA,ILE,42,8.35,5.2316666666666665,,60.416,37.988,129.365 -1FDQA,SER,43,9.246666666666666,4.713333333333334,,56.858000000000004,65.84599999999999,121.19333333333334 -1FDQA,GLN,44,8.476666666666667,4.883333333333334,,54.75599999999999,31.689999999999998,117.19833333333334 -1FDQA,GLU,45,8.5,4.408333333333334,,54.408,30.464,124.895 -1FDQA,GLY,46,8.953333333333335,,,47.168,,116.32833333333333 -1FDQA,ASP,47,8.726666666666667,4.5183333333333335,,54.15599999999999,40.376,125.875 -1FDQA,LYS,48,7.7683333333333335,4.478333333333333,,54.396,34.294,117.76 -1FDQA,VAL,49,8.561666666666666,4.121666666666666,,60.93000000000001,31.912,124.30499999999999 -1FDQA,VAL,50,8.563333333333333,4.593333333333333,,60.029999999999994,33.682,124.24333333333334 -1FDQA,ILE,51,8.638333333333334,4.793333333333333,,61.266,39.08,121.83833333333332 -1FDQA,ARG,52,9.46,5.096666666666667,,54.758,32.504000000000005,131.60666666666668 -1FDQA,THR,53,8.999999999999998,5.02,,62.126,68.974,120.72333333333334 -1FDQA,LEU,54,9.708333333333334,5.275,,53.278,43.262,126.27999999999999 -1FDQA,SER,55,8.546666666666667,4.883333333333334,,58.04,67.865,114.61166666666668 -1FDQA,THR,56,8.33,4.005,,63.674,68.534,109.8 -1FDQA,PHE,57,7.623333333333334,4.576666666666667,,58.263999999999996,40.489999999999995,119.67666666666666 -1FDQA,LYS,58,6.89,4.136666666666667,,55.698,36.032,114.985 -1FDQA,ASN,59,8.486666666666666,5.876666666666666,,51.25599999999999,39.886,121.41833333333334 -1FDQA,THR,60,9.424999999999999,4.798333333333333,,60.001999999999995,72.454,111.43 -1FDQA,GLU,61,8.655,5.0633333333333335,,56.226,33.059999999999995,121.83833333333335 -1FDQA,ILE,62,8.353333333333333,4.8133333333333335,,59.717999999999996,42.138,118.38666666666666 -1FDQA,SER,63,8.093333333333332,5.211666666666667,,55.89399999999999,65.098,114.57999999999998 -1FDQA,PHE,64,8.065,4.626666666666667,,55.412,40.084,118.74666666666667 -1FDQA,GLN,65,8.84,4.755,,53.80999999999999,30.458,116.79833333333333 -1FDQA,LEU,66,9.198333333333334,4.411666666666666,,56.4,40.602,125.75833333333333 -1FDQA,GLY,67,9.503333333333332,,,45.586,,109.23833333333334 -1FDQA,GLU,68,7.733333333333334,4.703333333333333,,54.676,31.278,119.65666666666668 -1FDQA,GLU,69,8.95,4.970000000000001,,56.696000000000005,30.974,129.82666666666668 -1FDQA,PHE,70,9.426666666666668,5.138333333333334,,55.324,41.809999999999995,122.68166666666667 -1FDQA,ASP,71,8.491666666666665,5.136666666666667,,54.098,41.524,119.07333333333332 -1FDQA,GLU,72,8.691666666666666,4.706666666666667,,54.669999999999995,33.55800000000001,125.12333333333333 -1FDQA,THR,73,8.993333333333334,5.351666666666667,,61.5,69.19,125.03833333333334 -1FDQA,THR,74,8.866666666666665,4.3566666666666665,,61.746,70.91,117.93666666666667 -1FDQA,ALA,75,9.501666666666667,3.838333333333333,,54.564,18.506,121.695 -1FDQA,ASP,76,9.055000000000001,4.4799999999999995,,52.538,38.426,109.46166666666666 -1FDQA,ASP,77,7.951666666666665,3.9450000000000003,,56.025999999999996,38.3,114.19833333333334 -1FDQA,ARG,78,7.383333333333333,4.13,,55.572,30.71,115.70166666666667 -1FDQA,ASN,79,8.681666666666667,5.158333333333334,,52.763999999999996,38.788,121.165 -1FDQA,CYS,80,9.168333333333333,5.171666666666667,,57.214,31.444,119.92500000000001 -1FDQA,LYS,81,9.026666666666666,4.845,,54.516,33.204,122.48166666666667 -1FDQA,SER,82,9.033333333333333,5.718333333333334,,56.568000000000005,67.34400000000001,123.57 -1FDQA,VAL,83,8.196666666666667,4.086666666666667,,61.486000000000004,35.29600000000001,116.47833333333334 -1FDQA,VAL,84,9.746666666666666,5.1933333333333325,,59.75599999999999,32.032,129.97666666666666 -1FDQA,SER,85,9.135,4.703333333333333,,56.552,65.838,119.77999999999999 -1FDQA,LEU,86,8.766666666666666,5.021666666666667,,53.86600000000001,43.458,121.95833333333333 -1FDQA,ASP,87,9.01,4.75,,52.30800000000001,41.358,125.93666666666668 -1FDQA,GLY,88,8.771666666666667,,,47.402,,114.07833333333332 -1FDQA,ASP,89,8.638333333333334,4.716666666666666,,53.588,40.67,125.41166666666665 -1FDQA,LYS,90,7.886666666666668,4.903333333333333,,55.239999999999995,34.158,118.265 -1FDQA,LEU,91,8.458333333333334,4.828333333333333,,53.352,43.946,122.055 -1FDQA,VAL,92,9.611666666666666,4.538333333333333,,62.702,33.248000000000005,130.08166666666668 -1FDQA,HIS,93,9.118333333333334,5.411666666666666,,52.36999999999999,36.684,130.28333333333333 -1FDQA,ILE,94,9.248333333333333,4.484999999999999,,60.396,40.208,125.76833333333332 -1FDQA,GLN,95,8.501666666666667,4.9383333333333335,,54.492,32.486000000000004,125.21 -1FDQA,LYS,96,8.686666666666666,5.533333333333334,,55.553999999999995,35.034000000000006,120.2383333333333 -1FDQA,TRP,97,8.34,4.835,,57.21600000000001,32.792,127.15500000000002 -1FDQA,ASP,98,9.193333333333333,4.158333333333334,,55.102,41.007999999999996,121.26166666666666 -1FDQA,GLY,99,8.365,,,45.89,,103.06166666666667 -1FDQA,LYS,100,8.383333333333335,4.256666666666667,,54.568000000000005,34.318,122.04833333333333 -1FDQA,GLU,101,8.09,5.655,,55.102,33.959999999999994,116.41666666666667 -1FDQA,THR,102,8.991666666666667,5.191666666666667,,59.432,72.01400000000001,116.66833333333334 -1FDQA,ASN,103,7.988333333333332,5.54,,51.658,43.522,119.16666666666667 -1FDQA,PHE,104,9.298333333333334,5.836666666666666,,52.0725,41.1675,118.435 -1FDQA,VAL,105,9.325,4.785,,61.56,34.028000000000006,126.44833333333334 -1FDQA,ARG,106,9.216666666666667,5.293333333333333,,54.648,33.064,126.36333333333333 -1FDQA,GLU,107,8.903333333333334,4.998333333333334,,53.988,34.82,120.12333333333333 -1FDQA,ILE,108,9.021666666666667,4.836666666666667,,57.784000000000006,35.260000000000005,122.99 -1FDQA,LYS,109,9.099999999999998,4.5183333333333335,,54.83,34.74400000000001,127.65166666666669 -1FDQA,ASP,110,9.466666666666667,4.221666666666667,,55.160000000000004,39.64,126.73 -1FDQA,GLY,111,8.291666666666668,,,45.50599999999999,,102.03500000000001 -1FDQA,LYS,112,7.906666666666666,5.036666666666666,,54.854000000000006,34.327999999999996,120.45666666666666 -1FDQA,MET,113,8.141666666666667,4.878333333333333,,54.37800000000001,33.212,121.19333333333334 -1FDQA,VAL,114,9.195,4.47,,60.71600000000001,33.272000000000006,127.85666666666668 -1FDQA,MET,115,9.748333333333333,5.708333333333335,,53.012,37.7,129.31166666666664 -1FDQA,THR,116,9.321666666666667,4.993333333333333,,62.388,69.262,124.11166666666666 -1FDQA,LEU,117,9.851666666666665,5.221666666666667,,55.858000000000004,41.494,131.84333333333333 -1FDQA,THR,118,8.791666666666666,5.405,,62.30999999999999,70.84200000000001,115.77166666666665 -1FDQA,PHE,119,9.72,5.136666666666667,,57.592,40.988,130.83833333333334 -1FDQA,GLY,120,9.094999999999999,,,47.138,,118.45333333333333 -1FDQA,ASP,121,8.596666666666666,4.546666666666667,,53.75600000000001,40.638,125.34500000000001 -1FDQA,VAL,122,8.453333333333333,4.0200000000000005,,63.53399999999999,32.028,122.75 -1FDQA,VAL,123,8.334999999999999,5.328333333333334,,60.275999999999996,34.846000000000004,126.54833333333333 -1FDQA,ALA,124,9.674999999999999,5.194999999999999,,49.778,22.418,129.79166666666666 -1FDQA,VAL,125,8.538333333333334,5.071666666666666,,61.028,35.46,118.13499999999999 -1FDQA,ARG,126,9.524999999999999,4.784999999999999,,54.176,35.076,127.85666666666667 -1FDQA,HIS,127,8.611666666666668,5.281666666666666,,55.444,33.961999999999996,120.98833333333333 -1FDQA,TYR,128,9.438333333333334,5.4433333333333325,,56.222,42.666,119.35166666666667 -1FDQA,GLU,129,9.133333333333333,5.390000000000001,,53.581999999999994,33.58,119.205 -1FDQA,LYS,130,9.188333333333333,4.058333333333334,,57.326,32.516000000000005,124.24833333333333 -1FDQA,ALA,131,8.458333333333334,4.06,,52.952,20.568,132.525 +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1FDQA,1,VAL,,63.858,31.954,,,,,,,,,22.021,,,,,,,4.123,2.181,,,,,,,,,,,,,,,0.854,,,0.765,,,,,,,,,, +1,1FDQA,2,GLU,,61.133,28.708,,,,,,,,36.786,,,,,,,9.47,4.09,,1.999,1.99,,,,,,,,,,,,,,,,2.364,2.308,,,,,122.658,,,, +2,1FDQA,3,ALA,,54.557,18.709,,,,,,,,,,,,,,,8.033,3.98,1.123,,,,,,,,,,,,,,,,,,,,,,,,121.774,,,, +3,1FDQA,4,PHE,,59.72,39.998,,,,,,,,,,,,,,,7.993,4.313,,2.952,3.186,,,,,,,,,,,,,,,,,,,,,,111.932,,,, +4,1FDQA,5,CYS,,61.082,26.706,,,,,,,,,,,,,,,7.427,4.455,,3.239,2.66,,,,,,,,,,,,,,,,,,,,,,117.365,,,, +5,1FDQA,6,ALA,,50.927,19.561,,,,,,,,,,,,,,,8.404,4.13,0.581,,,,,,,,,,,,,,,,,,,,,,,,130.149,,,, +6,1FDQA,7,THR,,63.332,69.021,,,,,,,,,,21.809,,,,,7.85,4.579,3.85,,,,,,,,,,,,,,,,,,0.947,,,,,,116.293,,,, +7,1FDQA,8,TRP,,55.324,32.365,,,,,,,,,,,,,,,9.704,5.206,,3.12,3.12,,,,,,,10.044,,,,,,,,,,,,,,,128.497,,,129.931, +8,1FDQA,9,LYS,,54.68,35.801,29.563,,,42.276,,,,25.025,,,,,,,9.806,5.313,,1.731,1.841,,1.62,,,1.62,,,2.845,2.846,,,,,,,1.48,1.331,,,,,121.81,,,, +9,1FDQA,10,LEU,,56.461,42.864,,26.898,23.755,,,,,26.574,,,,,,,7.758,3.807,,1.465,1.181,0.754,0.261,,,,,,,,,,1.238,,,,,,,,,,126.293,,,, +10,1FDQA,11,THR,,61.994,69.875,,,,,,,,,,22.547,,,,,9.508,4.473,4.089,,,,,,,,,,,,,,,,,,1.117,,,,,,118.923,,,, +11,1FDQA,12,ASN,,53.55,42.039,,,,,,,,,,,,,,,7.631,4.79,,2.618,2.484,,,7.77,7.205,,,,,,,,,,,,,,,,,,119.046,111.704,,, +12,1FDQA,13,SER,,57.417,64.881,,,,,,,,,,,,,,,8.354,4.975,,3.36,3.64,,,,,,,,,,,,,,,,,,,,,,117.094,,,, +13,1FDQA,14,GLN,,55.121,32.154,,,,,,,,33.815,,,,,,,9.318,4.723,,1.95,2.1,,,,,,,,,,7.637,6.874,,,,,2.243,2.249,,,,,127.96,,,,112.746 +14,1FDQA,15,ASN,,54.255,39.791,,,,,,,,,,,,,,,9.404,4.75,,2.647,3.725,,,7.362,6.755,,,,,,,,,,,,,,,,,,123.249,115.183,,, +15,1FDQA,16,PHE,,59.967,40.016,,,,,,,,,,,,,,,8.729,4.395,,2.834,3.107,,,,,,,,,,,,,,,,,,,6.86,,,120.439,,,, +16,1FDQA,17,ASP,,58.573,41.835,,,,,,,,,,,,,,,8.695,4.21,,2.453,2.794,,,,,,,,,,,,,,,,,,,,,,120.442,,,, +17,1FDQA,18,GLU,,59.646,28.583,,,,,,,,37.033,,,,,,,8.229,3.706,,1.963,1.853,,,,,,,,,,,,,,,,2.391,2.302,,,,,118.619,,,, +18,1FDQA,19,TYR,,62.695,39.42,,,,,,,,,,,,,,,7.619,3.853,,2.96,2.797,,,,,,,,,,,,,,,,,,,,,,121.666,,,, +19,1FDQA,20,MET,,60.342,34.612,,,,,,,,32.124,,,,,,,8.23,3.194,,2.043,1.173,,,,,,2.04,,,,,,,,,,1.101,1.121,,,,,117.538,,,, +20,1FDQA,21,LYS,,60.129,32.486,29.634,,,41.792,,,,25.32,,,,,,,8.509,3.67,,1.735,1.567,,1.55,,,1.506,,,2.777,2.774,,,,,,,1.321,1.097,,,,,119.619,,,, +21,1FDQA,22,ALA,,54.857,18.053,,,,,,,,,,,,,,,8.048,3.958,1.525,,,,,,,,,,,,,,,,,,,,,,,,124.77,,,, +22,1FDQA,23,LEU,,55.576,43.709,,23.615,25.019,,,,,26.524,,,,,,,7.382,3.276,,1.078,1.064,0.12,0.145,,,,,,,,,,0.931,,,,,,,,,,117.082,,,, +23,1FDQA,24,GLY,,44.977,,,,,,,,,,,,,,,,7.59,3.7885,,,,,,,,,,,,,,,,,,,,,,,,,106.649,,,, +24,1FDQA,25,VAL,,63.163,31.808,,,,,,,,,22.71,,,,,,7.547,3.599,1.308,,,,,,,,,,,,,,,0.695,,,0.847,,,,,,122.646,,,, +25,1FDQA,26,GLY,,45.418,,,,,,,,,,,,,,,,8.877,3.94,,,,,,,,,,,,,,,,,,,,,,,,,116.376,,,, +26,1FDQA,27,PHE,,62.796,39.497,,,,,,,,,,,,,,,8.621,3.77,,3.144,2.92,,,,,,,,,,,,,,,,,,,,,,121.985,,,, +27,1FDQA,28,ALA,,55.472,17.947,,,,,,,,,,,,,,,8.803,3.87,1.354,,,,,,,,,,,,,,,,,,,,,,,,121.468,,,, +28,1FDQA,29,THR,,65.842,67.641,,,,,,,,,,22.54,,,,,7.606,3.567,3.822,,,,,,,,,,,,,,,,,,0.833,,,,,,116.463,,,, +29,1FDQA,30,ARG,,59.588,29.685,44.44,,,,,,,27.226,,,,,,,8.436,3.816,,1.59,1.578,,2.646,,,3.046,,,,,,,,,,,1.212,1.212,,,,,123.841,,,, +30,1FDQA,31,GLN,,58.842,28.091,,,,,,,,33.773,,,,,,,7.742,3.751,,1.81,1.81,,,,,,,,,,6.901,6.823,,,,,1.843,1.915,,,,,116.872,,,,114.048 +31,1FDQA,32,VAL,,65.197,31.716,,,,,,,,,20.995,21.534,,,,,6.807,3.569,1.629,,,,,,,,,,,,,,,0.39,,,0.662,,,,,,117.693,,,, +32,1FDQA,33,GLY,,47.354,,,,,,,,,,,,,,,,8.852,3.504,,,,,,,,,,,,,,,,,,,,,,,,,111.4,,,, +33,1FDQA,34,ASN,,55.576,39.455,,,,,,,,,,,,,,,8.26,4.75,,2.68,2.595,,,7.4,6.794,,,,,,,,,,,,,,,,,,117.842,113.462,,, +34,1FDQA,35,VAL,,61.968,33.297,,,,,,,,,19.663,21.06,,,,,7.267,4.44,2.19,,,,,,,,,,,,,,,0.906,,,0.865,,,,,,112.885,,,, +35,1FDQA,36,THR,,64.01,69.46,,,,,,,,,,21.701,,,,,7.462,4.138,3.934,,,,,,,,,,,,,,,,,,1.157,,,,,,118.401,,,, +36,1FDQA,38,PRO,,62.674,33.434,51.538,,,,,,,27.456,,,,,,,,4.751,,1.865,2.023,,3.676,,,3.602,,,,,,,,,,,1.918,1.6,,,,,,,,, +37,1FDQA,39,THR,,62.014,71.009,,,,,,,,,,21.58,,,,,8.524,5.195,3.962,,,,,,,,,,,,,,,,,,1.143,,,,,,118.089,,,, +38,1FDQA,40,VAL,,60.971,34.983,,,,,,,,,20.395,21.709,,,,,9.742,5.021,1.6,,,,,,,,,,,,,,,0.63,,,0.789,,,,,,129.429,,,, +39,1FDQA,41,ILE,,61.061,40.521,,14.86,,,,,,,27.963,18.166,,,,,9.807,5.01,1.606,,,0.778,,,,,,,,,,,,,1.143,1.462,0.752,,,,,,128.862,,,, +40,1FDQA,42,ILE,,60.589,38.264,,12.415,,,,,,,28.829,15.519,,,,,8.356,5.217,2.48,,,0.691,,,,,,,,,,,,,0.99,0.99,0.705,,,,,,130.831,,,, +41,1FDQA,43,SER,,57.008,66.111,,,,,,,,,,,,,,,9.251,4.693,,3.71,3.553,,,,,,,,,,,,,,,,,,,,,,122.698,,,, +42,1FDQA,44,GLN,,54.905,31.906,,,,,,,,35.034,,,,,,,8.481,4.859,,1.904,1.761,,,,,,,,,,6.728,7.327,,,,,2.01,2.18,,,,,118.697,,,,111.136 +43,1FDQA,45,GLU,,54.613,30.707,,,,,,,,35.597,,,,,,,8.512,4.395,,1.527,1.692,,,,,,,,,,,,,,,,1.928,1.928,,,,,126.401,,,, +44,1FDQA,46,GLY,,47.342,,,,,,,,,,,,,,,,8.963,3.6825,,,,,,,,,,,,,,,,,,,,,,,,,117.83,,,, +45,1FDQA,47,ASP,,54.313,40.632,,,,,,,,,,,,,,,8.735,4.5,,2.64,2.626,,,,,,,,,,,,,,,,,,,,,,127.375,,,, +46,1FDQA,48,LYS,,54.568,34.397,28.936,,,41.969,,,,25.047,,,,,,,7.779,4.449,,1.57,1.556,,1.31,,,1.224,,,2.739,2.739,,,,,,,1.344,1.003,,,,,119.248,,,, +47,1FDQA,49,VAL,,61.095,32.108,,,,,,,,,21.493,21.911,,,,,8.562,4.1,0.757,,,,,,,,,,,,,,,0.444,,,0.586,,,,,,125.728,,,, +48,1FDQA,50,VAL,,60.219,33.883,,,,,,,,,20.748,20.609,,,,,8.564,4.579,1.744,,,,,,,,,,,,,,,0.624,,,0.492,,,,,,125.745,,,, +49,1FDQA,51,ILE,,61.538,39.378,,12.351,,,,,,,26.819,16.05,,,,,8.65,4.773,1.719,,,0.715,,,,,,,,,,,,,0.958,0.942,0.541,,,,,,123.328,,,, +50,1FDQA,52,ARG,,55.002,32.67,43.628,,,,,,,28.567,,,,,,,9.458,5.078,,1.743,1.631,,3.038,,,3.05,,,,,,,,,,,1.652,1.417,,,,,133.106,,,, +51,1FDQA,53,THR,,62.297,68.88,,,,,,,,,,21.158,,,,,8.996,5.0,4.258,,,,,,,,,,,,,,,,,,1.017,,,,,,122.235,,,, +52,1FDQA,54,LEU,,53.482,43.514,,23.845,25.568,,,,,27.439,,,,,,,9.72,5.322,,1.456,1.671,0.767,0.71,,,,,,,,,,1.463,,,,,,,,,,127.728,,,, +53,1FDQA,55,SER,,58.234,68.001,,,,,,,,,,,,,,,8.547,4.86,,3.877,4.054,,,,,,,,,,,,,,,,,,,,,,116.062,,,, +54,1FDQA,56,THR,,63.945,68.73,,,,,,,,,,22.311,,,,,8.327,3.985,4.202,,,,,,,,,,,,,,,,,,1.171,,,,,,111.277,,,, +55,1FDQA,57,PHE,,58.257,40.662,,,,,,,,,,,,,,,7.631,4.555,,2.663,3.081,,,,,,,,,,,,,,,,,,,,,,121.127,,,, +56,1FDQA,58,LYS,,56.086,36.272,29.216,,,41.589,,,,24.302,,,,,,,6.916,4.119,,1.246,1.34,,1.444,,,1.296,,,2.639,2.642,,,,,,,0.95,0.795,,,,,116.547,,,, +57,1FDQA,59,ASN,,51.411,40.294,,,,,,,,,,,,,,,8.49,5.87,,2.59,2.792,,,7.377,6.432,,,,,,,,,,,,,,,,,,122.86,111.649,,, +58,1FDQA,60,THR,,60.162,72.694,,,,,,,,,,20.577,,,,,9.424,4.77,4.327,,,,,,,,,,,,,,,,,,0.945,,,,,,112.989,,,, +59,1FDQA,61,GLU,,56.359,33.371,,,,,,,,37.037,,,,,,,8.664,5.052,,1.964,1.826,,,,,,,,,,,,,,,,1.817,1.826,,,,,123.313,,,, +60,1FDQA,62,ILE,,59.83,42.479,,14.216,,,,,,,25.612,19.425,,,,,8.362,4.797,1.794,,,0.857,,,,,,,,,,,,,1.562,1.563,1.187,,,,,,119.883,,,, +61,1FDQA,63,SER,,56.148,65.251,,,,,,,,,,,,,,,8.1,5.186,,3.378,3.49,,,,,,,,,,,,,,,,,,,,,,116.118,,,, +62,1FDQA,64,PHE,,55.648,40.293,,,,,,,,,,,,,,,8.077,4.614,,2.694,1.614,,,,,,,,,,,,,,,,,,,,,,120.258,,,, +63,1FDQA,65,GLN,,54.018,30.611,,,,,,,,34.652,,,,,,,8.846,4.72,,1.798,1.988,,,,,,,,,,7.535,6.771,,,,,2.277,2.244,,,,,118.259,,,,112.325 +64,1FDQA,66,LEU,,56.631,40.799,,26.199,23.65,,,,,27.251,,,,,,,9.207,4.388,,1.562,1.765,0.875,0.727,,,,,,,,,,1.742,,,,,,,,,,127.261,,,, +65,1FDQA,67,GLY,,45.786,,,,,,,,,,,,,,,,9.513,3.781,,,,,,,,,,,,,,,,,,,,,,,,,110.739,,,, +66,1FDQA,68,GLU,,54.75,31.357,,,,,,,,35.681,,,,,,,7.74,4.667,,1.93,2.179,,,,,,,,,,,,,,,,2.223,2.18,,,,,121.182,,,, +67,1FDQA,69,GLU,,57.008,31.222,,,,,,,,37.76,,,,,,,8.96,4.946,,1.89,1.89,,,,,,,,,,,,,,,,2.021,2.022,,,,,131.312,,,, +68,1FDQA,70,PHE,,55.464,42.07,,,,,,,,,,,,,,,9.431,5.13,,3.19,3.23,,,,,,,,,,,,,,,,,,,,,,124.141,,,, +69,1FDQA,71,ASP,,54.276,41.755,,,,,,,,,,,,,,,8.498,5.122,,2.56,2.645,,,,,,,,,,,,,,,,,,,,,,120.586,,,, +70,1FDQA,72,GLU,,54.928,33.827,,,,,,,,36.206,,,,,,,8.697,4.7,,1.716,1.74,,,,,,,,,,,,,,,,,,,,,,126.606,,,, +71,1FDQA,73,THR,,61.659,69.439,,,,,,,,,,21.685,,,,,8.997,5.337,3.94,,,,,,,,,,,,,,,,,,1.131,,,,,,126.545,,,, +72,1FDQA,74,THR,,61.968,71.116,,,,,,,,,,23.858,,,,,8.867,4.336,4.252,,,,,,,,,,,,,,,5.96,,,0.898,,,,,,119.394,,,, +73,1FDQA,75,ALA,,54.767,18.672,,,,,,,,,,,,,,,9.512,3.817,1.34,,,,,,,,,,,,,,,,,,,,,,,,123.17,,,, +74,1FDQA,76,ASP,,52.716,38.636,,,,,,,,,,,,,,,9.052,4.48,,2.731,2.002,,,,,,,,,,,,,,,,,,,,,,111.021,,,, +75,1FDQA,77,ASP,,56.22,38.528,,,,,,,,,,,,,,,7.956,3.963,,2.616,2.743,,,,,,,,,,,,,,,,,,,,,,115.71,,,, +76,1FDQA,78,ARG,,55.759,30.88,42.563,,,,,,,,,,,,,,7.384,4.118,,1.14,0.496,,2.34,,,0.23,9.45,,,,,,,,,,0.95,0.73,,,,,117.194,,,, +77,1FDQA,79,ASN,,53.05,39.019,,,,,,,,,,,,,,,8.683,5.14,,2.69,2.673,,,7.524,6.932,,,,,,,,,,,,,,,,,,122.623,114.058,,, +78,1FDQA,80,CYS,,57.417,31.652,,,,,,,,,,,,,,,9.18,5.159,,2.733,2.53,,,,,,,,,,,,,,,,,,,,,,121.44,,,, +79,1FDQA,81,LYS,,54.68,33.438,28.315,,,42.073,,,,24.08,,,,,,,9.042,4.83,,1.773,1.518,,1.53,,,1.506,,,2.872,2.813,,,,,,,1.409,1.323,,,,,123.971,,,, +80,1FDQA,82,SER,,56.721,67.644,,,,,,,,,,,,,,,9.041,5.703,,2.035,3.104,,,,,,,,,,,,,,,,,,,,,,125.011,,,, +81,1FDQA,83,VAL,,61.692,35.52,,,,,,,,,20.283,21.207,,,,,8.208,4.07,1.776,,,,,,,,,,,,,,,0.703,,,0.725,,,,,,118.0,,,, +82,1FDQA,84,VAL,,59.88,32.25,,,,,,,,,18.845,21.773,,,,,9.758,5.183,0.94,,,,,,,,,,,,,,,-0.47,,,0.381,,,,,,131.462,,,, +83,1FDQA,85,SER,,56.681,66.086,,,,,,,,,,,,,,,9.142,4.669,,3.62,3.606,,,,,,,,,,,,,,,,,,,,,,121.284,,,, +84,1FDQA,86,LEU,,54.097,43.678,,25.102,25.083,,,,,27.31,,,,,,,8.774,5.001,,1.34,1.667,0.742,0.749,,,,,,,,,,1.44,,,,,,,,,,123.49,,,, +85,1FDQA,87,ASP,,52.569,41.605,,,,,,,,,,,,,,,9.008,4.73,,2.328,2.593,,,,,,,,,,,,,,,,,,,,,,127.408,,,, +86,1FDQA,88,GLY,,47.671,,,,,,,,,,,,,,,,8.777,3.7365,,,,,,,,,,,,,,,,,,,,,,,,,115.591,,,, +87,1FDQA,89,ASP,,53.868,41.038,,,,,,,,,,,,,,,8.669,4.71,,2.753,2.743,,,,,,,,,,,,,,,,,,,,,,126.97,,,, +88,1FDQA,90,LYS,,55.345,34.251,29.306,,,41.864,,,,25.087,,,,,,,7.902,4.89,,1.91,1.556,,1.499,,,1.493,,,2.855,2.859,,,,,,,1.38,1.186,,,,,119.769,,,, +89,1FDQA,91,LEU,,53.715,44.093,,24.461,24.311,,,,,26.624,,,,,,,8.48,4.8,,0.998,0.57,0.299,0.179,,,,,,,,,,0.829,,,,,,,,,,123.584,,,, +90,1FDQA,92,VAL,,62.879,33.546,,,,,,,,,20.643,21.408,,,,,9.618,4.516,1.977,,,,,,,,,,,,,,,0.783,,,0.882,,,,,,131.567,,,, +91,1FDQA,93,HIS,,52.554,36.906,,,,,,,,,,,,,,,9.123,5.402,,2.718,3.394,,,,,,,,,,,,,,,,,,,,,,131.773,,,, +92,1FDQA,94,ILE,,60.589,40.352,,13.445,,,,,,,28.198,17.696,,,,,9.259,4.47,1.641,,,0.697,,,,,,,,,,,,,1.427,0.926,0.82,,,,,,127.274,,,, +93,1FDQA,95,GLN,,54.589,32.714,,,,,,,,33.555,,,,,,,8.514,4.939,,1.69,1.772,,,,,,,,,,6.915,6.247,,,,,2.025,2.025,,,,,126.89,,,,113.501 +94,1FDQA,96,LYS,,55.676,35.231,29.469,,,42.15,,,,25.858,,,,,,,8.698,5.53,,1.88,1.852,,1.555,,,1.503,,,2.724,2.724,,,,,,,1.31,1.39,,,,,121.874,,,, +95,1FDQA,97,TRP,,57.441,33.019,,,,,,,,,,,,,,,8.341,4.82,,3.042,3.684,,,,,,,10.152,,,,,,,,,,,,,,,128.604,,,129.881, +96,1FDQA,98,ASP,,55.357,41.269,,,,,,,,,,,,,,,9.202,4.15,,2.222,2.646,,,,,,,,,,,,,,,,,,,,,,122.74,,,, +97,1FDQA,99,GLY,,46.028,,,,,,,,,,,,,,,,8.373,3.6550000000000002,,,,,,,,,,,,,,,,,,,,,,,,,104.566,,,, +98,1FDQA,100,LYS,,54.734,34.474,29.36,,,42.282,,,,24.654,,,,,,,8.394,4.244,,0.085,0.953,,1.54,,,1.54,,,2.757,2.673,,,,,,,1.161,0.814,,,,,123.532,,,, +99,1FDQA,101,GLU,,55.318,34.164,,,,,,,,36.404,,,,,,,8.098,5.633,,1.773,1.768,,,,,,,,,,,,,,,,1.97,1.964,,,,,119.223,,,, +100,1FDQA,102,THR,,59.646,72.261,,,,,,,,,,20.233,,,,,9.003,5.169,4.384,,,,,,,,,,,,,,,,,,1.056,,,,,,118.204,,,, +101,1FDQA,103,ASN,,51.958,43.742,,,,,,,,,,,,,,,7.988,5.512,,2.3,2.553,,,7.779,6.931,,,,,,,,,,,,,,,,,,120.68,116.438,,, +102,1FDQA,104,PHE,,52.355,41.342,,,,,,,,,,,,,,,9.301,5.83,,3.054,2.804,,,,,,,,,,,,,,,,,,,,,,119.919,,,, +103,1FDQA,105,VAL,,61.733,34.328,,,,,,,,,21.921,21.594,,,,,9.334,4.757,1.964,,,,,,,,,,,,,,,0.832,,,0.986,,,,,,127.934,,,, +104,1FDQA,106,ARG,,54.659,32.78,42.037,,,,,,,29.534,,,,,,,9.22,5.301,,1.408,1.358,,1.539,,,2.447,,,,,,,,,,,1.166,1.662,,,,,127.827,,,, +105,1FDQA,107,GLU,,54.168,35.031,,,,,,,,36.773,,,,,,,8.902,4.978,,1.91,1.804,,,,,,,,,,,,,,,,2.099,2.094,,,,,121.655,,,, +106,1FDQA,108,ILE,,57.995,35.435,,10.854,,,,,,,25.512,16.884,,,,,9.022,4.818,1.639,,,0.064,,,,,,,,,,,,,0.422,0.53,0.624,,,,,,124.524,,,, +107,1FDQA,109,LYS,,54.999,34.968,29.042,,,42.084,,,,24.605,,,,,,,9.107,4.502,,1.47,1.609,,1.522,,,1.525,,,2.792,2.792,,,,,,,1.19,1.183,,,,,129.183,,,, +108,1FDQA,110,ASP,,55.354,39.804,,,,,,,,,,,,,,,9.472,4.195,,2.868,2.53,,,,,,,,,,,,,,,,,,,,,,128.211,,,, +109,1FDQA,111,GLY,,45.649,,,,,,,,,,,,,,,,8.296,3.8455000000000004,,,,,,,,,,,,,,,,,,,,,,,,,103.525,,,, +110,1FDQA,112,LYS,,55.072,34.519,29.212,,,42.419,,,,25.651,,,,,,,7.916,5.017,,1.83,2.055,,1.636,,,1.627,,,2.933,2.934,,,,,,,1.512,1.512,,,,,121.975,,,, +111,1FDQA,113,MET,,54.467,33.357,,,,,,,,30.737,,,,,,,8.154,4.874,,,1.042,,,,,,,,,,,,,,,,1.692,1.698,,,,,122.678,,,, +112,1FDQA,114,VAL,,61.154,33.59,,,,,,,,,21.03,,,,,,9.198,4.449,1.718,,,,,,,,,,,,,,,0.648,,,0.504,,,,,,129.341,,,, +113,1FDQA,115,MET,,53.176,37.8,,,,,,,,32.073,,,,,,,9.74,5.693,,1.449,2.162,,,,,,1.98,,,,,,,,,,2.01,1.993,,,,,130.821,,,, +114,1FDQA,116,THR,,62.514,69.481,,,,,,,,,,21.566,,,,,9.343,4.991,3.842,,,,,,,,,,,,,,,,,,1.028,,,,,,125.612,,,, +115,1FDQA,117,LEU,,56.084,41.716,,26.981,,,,,,28.017,,,,,,,9.853,5.21,,0.762,0.96,0.529,0.306,,,,,,,,,,1.154,,,,,,,,,,133.29,,,, +116,1FDQA,118,THR,,62.487,71.111,,,,,,,,,,21.703,,,,,8.795,5.396,3.935,,,,,,,,,,,,,,,6.13,,,1.111,,,,,,117.257,,,, +117,1FDQA,119,PHE,,57.803,41.214,,,,,,,,,,,,,,,9.72,5.107,,3.109,2.784,,,,,,,,,,,,,,,,,,,,,,132.335,,,, +118,1FDQA,120,GLY,,47.291,,,,,,,,,,,,,,,,9.1,3.4535,,,,,,,,,,,,,,,,,,,,,,,,,119.98,,,, +119,1FDQA,121,ASP,,53.914,40.846,,,,,,,,,,,,,,,8.609,4.531,,2.64,2.64,,,,,,,,,,,,,,,,,,,,,,126.845,,,, +120,1FDQA,122,VAL,,63.738,32.279,,,,,,,,,21.725,,,,,,8.459,3.997,2.4,,,,,,,,,,,,,,,0.867,,,0.968,,,,,,124.232,,,, +121,1FDQA,123,VAL,,60.471,35.098,,,,,,,,,21.463,,,,,,8.343,5.309,1.761,,,,,,,,,,,,,,,0.719,,,0.828,,,,,,128.068,,,, +122,1FDQA,124,ALA,,50.016,22.627,,,,,,,,,,,,,,,9.681,5.18,1.342,,,,,,,,,,,,,,,,,,,,,,,,131.261,,,, +123,1FDQA,125,VAL,,61.233,35.735,,,,,,,,,21.896,,,,,,8.543,5.051,1.74,,,,,,,,,,,,,,,0.626,,,0.774,,,,,,119.6,,,, +124,1FDQA,126,ARG,,54.025,35.197,41.969,,,,,,,28.589,,,,,,,9.54,4.732,,1.301,1.636,,,,,,,,,,,,,,,,1.08,1.68,,,,,129.326,,,, +125,1FDQA,127,HIS,,55.621,34.123,,,,,,,,,,,,,,,8.633,5.251,,2.763,2.87,,,,,,,,,,,,,,,,,,,,,,122.442,,,, +126,1FDQA,128,TYR,,56.435,42.933,,,,,,,,,,,,,,,9.442,5.412,,2.753,3.014,,,,,,,,,,,,,,,,,,,,,,121.012,,,, +127,1FDQA,129,GLU,,53.857,33.801,,,,,,,,36.75,,,,,,,9.155,5.38,,1.98,2.082,,,,,,,,,,,,,,,,2.314,2.314,,,,,120.682,,,, +128,1FDQA,130,LYS,,57.57,32.726,29.368,,,42.282,,,,25.537,,,,,,,9.201,4.027,,1.366,1.389,,1.111,,,1.24,,,2.424,2.641,,,,,,,0.324,0.757,,,,,125.761,,,, +129,1FDQA,131,ALA,,53.164,20.78,,,,,,,,,,,,,,,8.466,4.041,1.117,,,,,,,,,,,,,,,,,,,,,,,,134.009,,,, diff --git a/train_model/test_targets/1FU0A.csv b/train_model/test_targets/1FU0A.csv index fcdf92c..62456b5 100644 --- a/train_model/test_targets/1FU0A.csv +++ b/train_model/test_targets/1FU0A.csv @@ -1,87 +1,90 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1FU0A,MET,1,,4.45,,,, -1FU0A,GLU,2,9.16,4.54,,,, -1FU0A,LYS,3,8.63,5.22,,,, -1FU0A,LYS,4,8.69,4.34,,,, -1FU0A,GLU,5,7.89,5.12,,,, -1FU0A,PHE,6,9.14,4.82,,,, -1FU0A,HIS,7,9.1,5.4,,,, -1FU0A,ILE,8,9.1,4.57,,,, -1FU0A,VAL,9,8.29,4.42,,,, -1FU0A,ALA,10,6.63,4.27,,,, -1FU0A,GLU,11,9.02,3.82,,,, -1FU0A,THR,12,7.7,3.47,,,, -1FU0A,GLY,13,7.7,,,,, -1FU0A,ILE,14,8.06,3.87,,,, -1FU0A,HIS,15,6.97,4.56,,,, -1FU0A,ALA,16,8.23,3.99,,,, -1FU0A,ARG,17,8.32,4.23,,,, -1FU0A,PRO,18,,3.84,,,, -1FU0A,ALA,19,7.89,4.04,,,, -1FU0A,THR,20,7.88,3.65,,,, -1FU0A,LEU,21,7.82,3.99,,,, -1FU0A,LEU,22,8.22,3.91,,,, -1FU0A,VAL,23,8.14,4.13,,,, -1FU0A,GLN,24,8.41,3.98,,,, -1FU0A,THR,25,8.1,3.84,,,, -1FU0A,ALA,26,8.41,3.86,,,, -1FU0A,SER,27,8.11,3.89,,,, -1FU0A,LYS,28,7.33,3.87,,,, -1FU0A,PHE,29,7.32,4.45,,,, -1FU0A,ASN,30,11.4,4.5,,,, -1FU0A,SER,31,8.95,4.27,,,, -1FU0A,ASP,32,8.38,4.62,,,, -1FU0A,ILE,33,9.43,5.19,,,, -1FU0A,ASN,34,8.73,5.69,,,, -1FU0A,LEU,35,9.08,5.05,,,, -1FU0A,GLU,36,9.45,5.53,,,, -1FU0A,TYR,37,8.79,5.08,,,, -1FU0A,LYS,38,9.35,3.69,,,, -1FU0A,GLY,39,8.79,,,,, -1FU0A,LYS,40,7.86,4.52,,,, -1FU0A,SER,41,8.35,5.55,,,, -1FU0A,VAL,42,9.11,4.63,,,, -1FU0A,ASN,43,8.31,4.79,,,, -1FU0A,LEU,44,8.89,3.97,,,, -1FU0A,LYS,45,7.95,4.32,,,, -1FU0A,ILE,47,9.01,3.94,,,, -1FU0A,MET,48,8.25,4.15,,,, -1FU0A,GLY,49,8.36,,,,, -1FU0A,VAL,50,8.3,3.42,,,, -1FU0A,MET,51,8.33,4.24,,,, -1FU0A,SER,52,7.85,4.27,,,, -1FU0A,LEU,53,7.2,4.17,,,, -1FU0A,GLY,54,7.31,,,,, -1FU0A,VAL,55,8.39,2.84,,,, -1FU0A,GLY,56,8.03,,,,, -1FU0A,GLN,57,8.69,3.52,,,, -1FU0A,GLY,58,8.82,,,,, -1FU0A,SER,59,7.09,4.54,,,, -1FU0A,ASP,60,8.72,5.88,,,, -1FU0A,VAL,61,9.07,5.38,,,, -1FU0A,THR,62,8.76,5.22,,,, -1FU0A,ILE,63,9.2,5.22,,,, -1FU0A,THR,64,8.68,5.25,,,, -1FU0A,VAL,65,9.07,4.73,,,, -1FU0A,ASP,66,8.85,5.47,,,, -1FU0A,GLY,67,10.1,,,,, -1FU0A,ALA,68,8.85,4.05,,,, -1FU0A,ASP,69,7.54,4.93,,,, -1FU0A,GLU,70,7.13,3.9,,,, -1FU0A,ALA,71,8.41,4.06,,,, -1FU0A,GLU,72,8.48,3.9,,,, -1FU0A,GLY,73,8.61,,,,, -1FU0A,MET,74,8.38,3.88,,,, -1FU0A,ALA,75,7.36,3.94,,,, -1FU0A,ALA,76,7.78,4.16,,,, -1FU0A,ILE,77,8.0,3.39,,,, -1FU0A,VAL,78,8.52,3.22,,,, -1FU0A,GLU,79,7.73,4.06,,,, -1FU0A,THR,80,8.19,3.94,,,, -1FU0A,LEU,81,8.46,3.65,,,, -1FU0A,GLN,82,8.16,4.39,,,, -1FU0A,LYS,83,9.1,4.01,,,, -1FU0A,GLU,84,7.78,4.37,,,, -1FU0A,GLY,85,7.81,,,,, -1FU0A,LEU,86,8.1,4.16,,,, -1FU0A,ALA,87,7.32,5.05,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1FU0A,1,MET,,,,,,,,,,,,,,,,,,,4.45,,2.29,2.23,,,,,,,,,,,,,,,,2.13,2.13,,,,,,,,, +1,1FU0A,2,GLU,,,,,,,,,,,,,,,,,,9.16,4.54,,1.63,1.63,,,,,,,,,,,,,,,,1.96,1.96,,,,,,,,, +2,1FU0A,3,LYS,,,,,,,,,,,,,,,,,,8.63,5.22,,1.66,1.56,,1.11,,,1.11,,,2.92,2.92,,,,,,,1.13,1.31,,,,,,,,, +3,1FU0A,4,LYS,,,,,,,,,,,,,,,,,,8.69,4.34,,1.2,1.28,,1.23,,,1.23,,,2.92,2.87,,,,,,,1.45,1.45,,,,,,,,, +4,1FU0A,5,GLU,,,,,,,,,,,,,,,,,,7.89,5.12,,2.19,1.71,,,,,,,,,,,,,,,,1.89,2.06,,,,,,,,, +5,1FU0A,6,PHE,,,,,,,,,,,,,,,,,,9.14,4.82,,2.77,2.34,6.95,6.94,,,,,7.03,7.03,,,,,,,,,,,7.02,,,,,,, +6,1FU0A,7,HIS,,,,,,,,,,,,,,,,,,9.1,5.4,,2.92,3.24,,6.73,,,,,8.0,,,,,,,,,,,,,,,,,,, +7,1FU0A,8,ILE,,,,,,,,,,,,,,,,,,9.1,4.57,2.15,,,0.4,,,,,,,,,,,,,1.68,1.74,0.76,,,,,,,,,, +8,1FU0A,9,VAL,,,,,,,,,,,,,,,,,,8.29,4.42,2.3,,,,,,,,,,,,,,,0.98,,,0.67,,,,,,,,,, +9,1FU0A,10,ALA,,,,,,,,,,,,,,,,,,6.63,4.27,1.45,,,,,,,,,,,,,,,,,,,,,,,,,,,, +10,1FU0A,11,GLU,,,,,,,,,,,,,,,,,,9.02,3.82,,2.02,2.04,,,,,,,,,,,,,,,,2.31,2.31,,,,,,,,, +11,1FU0A,12,THR,,,,,,,,,,,,,,,,,,7.7,3.47,4.25,,,,,,,,,,,,,,,,,,1.41,,,,,,,,,, +12,1FU0A,13,GLY,,,,,,,,,,,,,,,,,,7.7,3.6100000000000003,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +13,1FU0A,14,ILE,,,,,,,,,,,,,,,,,,8.06,3.87,1.81,,,0.59,,,,,,,,,,,,,1.26,1.26,0.49,,,,,,,,,, +14,1FU0A,15,HIS,,,,,,,,,,,,,,,,,,6.97,4.56,,3.17,2.98,,7.07,,,,,7.61,,,,,,,,,,,,,,,,,,, +15,1FU0A,16,ALA,,,,,,,,,,,,,,,,,,8.23,3.99,1.47,,,,,,,,,,,,,,,,,,,,,,,,,,,, +16,1FU0A,17,ARG,,,,,,,,,,,,,,,,,,8.32,4.23,,1.89,1.89,,3.14,,,3.66,,,,,,,,,,,1.62,1.62,,,,,,,,, +17,1FU0A,18,PRO,,,,,,,,,,,,,,,,,,,3.84,,2.01,1.96,,3.39,,,3.5,,,,,,,,,,,1.96,2.1,,,,,,,,, +18,1FU0A,19,ALA,,,,,,,,,,,,,,,,,,7.89,4.04,1.12,,,,,,,,,,,,,,,,,,,,,,,,,,,, +19,1FU0A,20,THR,,,,,,,,,,,,,,,,,,7.88,3.65,4.33,,,,,,,,,,,,,,,,,,1.12,,,,,,,,,, +20,1FU0A,21,LEU,,,,,,,,,,,,,,,,,,7.82,3.99,,1.63,1.57,0.73,0.73,,,,,,,,,,2.1,,,,,,,,,,,,,, +21,1FU0A,22,LEU,,,,,,,,,,,,,,,,,,8.22,3.91,,1.49,1.49,0.61,0.66,,,,,,,,,,1.68,,,,,,,,,,,,,, +22,1FU0A,23,VAL,,,,,,,,,,,,,,,,,,8.14,4.13,1.83,,,,,,,,,,,,,,,0.93,,,0.74,,,,,,,,,, +23,1FU0A,24,GLN,,,,,,,,,,,,,,,,,,8.41,3.98,,2.24,2.47,,,,,,,,,,,,,,,,2.52,2.52,,,,,,,,, +24,1FU0A,25,THR,,,,,,,,,,,,,,,,,,8.1,3.84,4.32,,,,,,,,,,,,,,,,,,1.17,,,,,,,,,, +25,1FU0A,26,ALA,,,,,,,,,,,,,,,,,,8.41,3.86,1.27,,,,,,,,,,,,,,,,,,,,,,,,,,,, +26,1FU0A,27,SER,,,,,,,,,,,,,,,,,,8.11,3.89,,4.56,4.15,,,,,,,,,,,,,,,,,,,,,,,,,, +27,1FU0A,28,LYS,,,,,,,,,,,,,,,,,,7.33,3.87,,1.36,1.36,,1.52,,,1.19,,,2.62,2.62,,,,,,,1.39,1.39,,,,,,,,, +28,1FU0A,29,PHE,,,,,,,,,,,,,,,,,,7.32,4.45,,3.29,2.61,7.25,7.25,,,,,7.11,7.11,,,,,,,,,,,7.05,,,,,,, +29,1FU0A,30,ASN,,,,,,,,,,,,,,,,,,11.4,4.5,,2.7,2.7,,,,,,,,,,,,,,,,,,,,,,,,,, +30,1FU0A,31,SER,,,,,,,,,,,,,,,,,,8.95,4.27,,3.39,3.1,,,,,,,,,,,,,,,,,,,,,,,,,, +31,1FU0A,32,ASP,,,,,,,,,,,,,,,,,,8.38,4.62,,2.63,2.63,,,,,,,,,,,,,,,,,,,,,,,,,, +32,1FU0A,33,ILE,,,,,,,,,,,,,,,,,,9.43,5.19,1.46,,,0.88,,,,,,,,,,,,,0.74,0.74,0.81,,,,,,,,,, +33,1FU0A,34,ASN,,,,,,,,,,,,,,,,,,8.73,5.69,,2.44,2.32,,,,,,,,,,,,,,,,,,,,,,,,,, +34,1FU0A,35,LEU,,,,,,,,,,,,,,,,,,9.08,5.05,,1.38,1.54,0.69,0.69,,,,,,,,,,1.39,,,,,,,,,,,,,, +35,1FU0A,36,GLU,,,,,,,,,,,,,,,,,,9.45,5.53,,1.95,2.06,,,,,,,,,,,,,,,,1.67,1.67,,,,,,,,, +36,1FU0A,37,TYR,,,,,,,,,,,,,,,,,,8.79,5.08,,2.94,2.67,7.24,7.24,,,,,6.94,6.94,,,,,,,,,,,,,,,,,, +37,1FU0A,38,LYS,,,,,,,,,,,,,,,,,,9.35,3.69,,1.68,1.68,,1.4,,,1.4,,,2.93,2.93,,,,,,,1.07,1.07,,2.93,,,,,,, +38,1FU0A,39,GLY,,,,,,,,,,,,,,,,,,8.79,3.75,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +39,1FU0A,40,LYS,,,,,,,,,,,,,,,,,,7.86,4.52,,1.8,1.8,,1.31,,,1.31,,,1.65,1.65,,,,,,,1.25,1.25,,,,,,,,, +40,1FU0A,41,SER,,,,,,,,,,,,,,,,,,8.35,5.55,,3.55,3.5,,,,,,,,,,,,,,,,,,,,,,,,,, +41,1FU0A,42,VAL,,,,,,,,,,,,,,,,,,9.11,4.63,2.0,,,,,,,,,,,,,,,0.88,,,0.88,,,,,,,,,, +42,1FU0A,43,ASN,,,,,,,,,,,,,,,,,,8.31,4.79,,2.88,2.88,,,,,,,,,,,,,,,,,,,,,,,,,, +43,1FU0A,44,LEU,,,,,,,,,,,,,,,,,,8.89,3.97,,1.36,1.36,1.0,0.76,,,,,,,,,,1.82,,,,,,,,,,,,,, +44,1FU0A,45,LYS,,,,,,,,,,,,,,,,,,7.95,4.32,,1.86,1.86,,1.7,,,1.7,,,2.04,2.04,,,,,,,1.59,1.59,,,,,,,,, +45,1FU0A,46,SER,,,,,,,,,,,,,,,,,,7.6,4.73,,3.78,4.23,,,,,,,,,,,,,,,,,,,,,,,,,, +46,1FU0A,47,ILE,,,,,,,,,,,,,,,,,,9.01,3.94,1.81,,,0.8,,,,,,,,,,,,,1.34,1.34,0.94,,,,,,,,,, +47,1FU0A,48,MET,,,,,,,,,,,,,,,,,,8.25,4.15,,2.52,2.01,,,,,,1.88,,,,,,,,,,2.67,2.67,,,,,,,,, +48,1FU0A,49,GLY,,,,,,,,,,,,,,,,,,8.36,3.995,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +49,1FU0A,50,VAL,,,,,,,,,,,,,,,,,,8.3,3.42,1.93,,,,,,,,,,,,,,,1.02,,,0.71,,,,,,,,,, +50,1FU0A,51,MET,,,,,,,,,,,,,,,,,,8.33,4.24,,1.92,2.12,,,,,,1.9,,,,,,,,,,2.58,2.67,,,,,,,,, +51,1FU0A,52,SER,,,,,,,,,,,,,,,,,,7.85,4.27,,3.96,4.03,,,,,,,,,,,,,,,,,,,,,,,,,, +52,1FU0A,53,LEU,,,,,,,,,,,,,,,,,,7.2,4.17,,1.47,1.42,0.86,0.9,,,,,,,,,,1.79,,,,,,,,,,,,,, +53,1FU0A,54,GLY,,,,,,,,,,,,,,,,,,7.31,3.76,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +54,1FU0A,55,VAL,,,,,,,,,,,,,,,,,,8.39,2.84,1.61,,,,,,,,,,,,,,,0.42,,,0.29,,,,,,,,,, +55,1FU0A,56,GLY,,,,,,,,,,,,,,,,,,8.03,3.975,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +56,1FU0A,57,GLN,,,,,,,,,,,,,,,,,,8.69,3.52,,1.85,1.95,,,,,,,,,,,,,,,,2.14,2.14,,,,,,,,, +57,1FU0A,58,GLY,,,,,,,,,,,,,,,,,,8.82,3.79,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +58,1FU0A,59,SER,,,,,,,,,,,,,,,,,,7.09,4.54,,3.42,3.66,,,,,,,,,,,,,,,,,,,,,,,,,, +59,1FU0A,60,ASP,,,,,,,,,,,,,,,,,,8.72,5.88,,2.73,2.55,,,,,,,,,,,,,,,,,,,,,,,,,, +60,1FU0A,61,VAL,,,,,,,,,,,,,,,,,,9.07,5.38,2.25,,,,,,,,,,,,,,,0.82,,,0.73,,,,,,,,,, +61,1FU0A,62,THR,,,,,,,,,,,,,,,,,,8.76,5.22,3.91,,,,,,,,,,,,,,,,,,1.01,,,,,,,,,, +62,1FU0A,63,ILE,,,,,,,,,,,,,,,,,,9.2,5.22,1.68,,,0.53,,,,,,,,,,,,,1.12,0.74,0.75,,,,,,,,,, +63,1FU0A,64,THR,,,,,,,,,,,,,,,,,,8.68,5.25,4.08,,,,,,,,,,,,,,,,,,1.05,,,,,,,,,, +64,1FU0A,65,VAL,,,,,,,,,,,,,,,,,,9.07,4.73,1.86,,,,,,,,,,,,,,,0.86,,,1.56,,,,,,,,,, +65,1FU0A,66,ASP,,,,,,,,,,,,,,,,,,8.85,5.47,,2.32,2.88,,,,,,,,,,,,,,,,,,,,,,,,,, +66,1FU0A,67,GLY,,,,,,,,,,,,,,,,,,10.1,3.9,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +67,1FU0A,68,ALA,,,,,,,,,,,,,,,,,,8.85,4.05,1.46,,,,,,,,,,,,,,,,,,,,,,,,,,,, +68,1FU0A,69,ASP,,,,,,,,,,,,,,,,,,7.54,4.93,,3.42,2.64,,,,,,,,,,,,,,,,,,,,,,,,,, +69,1FU0A,70,GLU,,,,,,,,,,,,,,,,,,7.13,3.9,,2.15,2.12,,,,,,,,,,,,,,,,2.59,2.43,,,,,,,,, +70,1FU0A,71,ALA,,,,,,,,,,,,,,,,,,8.41,4.06,1.4,,,,,,,,,,,,,,,,,,,,,,,,,,,, +71,1FU0A,72,GLU,,,,,,,,,,,,,,,,,,8.48,3.9,,2.29,1.97,,,,,,,,,,,,,,,,2.11,2.11,,,,,,,,, +72,1FU0A,73,GLY,,,,,,,,,,,,,,,,,,8.61,1.875,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +73,1FU0A,74,MET,,,,,,,,,,,,,,,,,,8.38,3.88,,2.18,2.31,,,,,,1.88,,,,,,,,,,2.3,2.51,,,,,,,,, +74,1FU0A,75,ALA,,,,,,,,,,,,,,,,,,7.36,3.94,1.35,,,,,,,,,,,,,,,,,,,,,,,,,,,, +75,1FU0A,76,ALA,,,,,,,,,,,,,,,,,,7.78,4.16,1.54,,,,,,,,,,,,,,,,,,,,,,,,,,,, +76,1FU0A,77,ILE,,,,,,,,,,,,,,,,,,8.0,3.39,2.1,,,0.57,,,,,,,,,,,,,0.98,1.52,0.56,,,,,,,,,, +77,1FU0A,78,VAL,,,,,,,,,,,,,,,,,,8.52,3.22,2.12,,,,,,,,,,,,,,,1.16,,,0.91,,,,,,,,,, +78,1FU0A,79,GLU,,,,,,,,,,,,,,,,,,7.73,4.06,,2.09,2.18,,,,,,,,,,,,,,,,3.06,3.06,,,,,,,,, +79,1FU0A,80,THR,,,,,,,,,,,,,,,,,,8.19,3.94,4.09,,,,,,,,,,,,,,,,,,0.97,,,,,,,,,, +80,1FU0A,81,LEU,,,,,,,,,,,,,,,,,,8.46,3.65,,1.77,1.77,-0.4,0.28,,,,,,,,,,1.38,,,,,,,,,,,,,, +81,1FU0A,82,GLN,,,,,,,,,,,,,,,,,,8.16,4.39,,2.28,2.28,,,,,,,,,,,,,,,,2.51,2.51,,,,,,,,, +82,1FU0A,83,LYS,,,,,,,,,,,,,,,,,,9.1,4.01,,1.85,2.06,,1.71,,,1.71,,,2.98,2.98,,,,,,,1.57,1.65,,,,,,,,, +83,1FU0A,84,GLU,,,,,,,,,,,,,,,,,,7.78,4.37,,1.7,2.03,,,,,,,,,,,,,,,,2.27,2.39,,,,,,,,, +84,1FU0A,85,GLY,,,,,,,,,,,,,,,,,,7.81,3.825,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +85,1FU0A,86,LEU,,,,,,,,,,,,,,,,,,8.1,4.16,,1.83,1.83,0.8,0.66,,,,,,,,,,1.51,,,,,,,,,,,,,, +86,1FU0A,87,ALA,,,,,,,,,,,,,,,,,,7.32,5.05,1.38,,,,,,,,,,,,,,,,,,,,,,,,,,,, +87,1FU0A,88,GLU,,,,,,,,,,,,,,,,,,8.59,4.22,,,,,,,,,,,,,,,,,,,1.95,1.95,,,,,,,,, +88,1FU0A,89,GLN,,,,,,,,,,,,,,,,,,8.45,4.19,,2.05,2.02,,,,,,,,,,,,,,,,2.26,2.36,,,,,,,,, diff --git a/train_model/test_targets/1GN0A.csv b/train_model/test_targets/1GN0A.csv index cbf4c22..408dd16 100644 --- a/train_model/test_targets/1GN0A.csv +++ b/train_model/test_targets/1GN0A.csv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diff --git a/train_model/test_targets/1GOA_.csv b/train_model/test_targets/1GOA_.csv index e5e401b..fdf7434 100644 --- a/train_model/test_targets/1GOA_.csv +++ b/train_model/test_targets/1GOA_.csv @@ -1,156 +1,139 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1GOA,MET,1,,,,,, -1GOA,LEU,2,,,,,, -1GOA,LYS,3,,,,,, -1GOA,GLN,4,,,,,, -1GOA,VAL,5,7.86,3.82,,,, -1GOA,GLU,6,,,,,, -1GOA,ILE,7,8.4,5.3,,59.55,,122.37 -1GOA,PHE,8,9.11,5.77,,55.75,,127.97 -1GOA,THR,9,8.24,5.61,,60.65,,110.87 -1GOA,ASP,10,,,,,, -1GOA,GLY,11,,,,,, -1GOA,SER,12,,,,,, -1GOA,CYS,13,,,,,, -1GOA,LEU,14,,,,,, -1GOA,GLY,15,,,,,, -1GOA,ASN,16,8.46,5.18,,50.55,,116.97 -1GOA,PRO,17,,,,,, -1GOA,GLY,18,8.62,,,45.15,,106.27 -1GOA,PRO,19,,,,,, -1GOA,GLY,20,8.94,,,45.25,,107.97 -1GOA,GLY,21,9.17,,,46.65,,107.17 -1GOA,TYR,22,7.86,5.72,,55.15,,114.07 -1GOA,GLY,23,9.11,,,45.15,,107.07 -1GOA,ALA,24,9.4,5.67,,50.95,,125.27 -1GOA,ILE,25,9.1,4.72,,60.35,,122.07 -1GOA,LEU,26,9.25,5.38,,54.65,,130.27 -1GOA,ARG,27,9.99,5.45,,55.05,,127.57 -1GOA,TYR,28,8.52,4.93,,57.05,,124.37 -1GOA,ARG,29,9.43,3.72,,57.15,,126.67 -1GOA,GLY,30,8.82,,,45.55,,105.27 -1GOA,ARG,31,7.86,4.66,,54.75,,121.37 -1GOA,GLU,32,8.72,5.45,,54.85,,123.07 -1GOA,LYS,33,9.28,4.61,,55.05,,125.57 -1GOA,THR,34,8.07,5.35,,59.75,,113.27 -1GOA,PHE,35,9.17,4.98,,56.55,,120.07 -1GOA,SER,36,8.38,4.56,,58.15,,114.57 -1GOA,ALA,37,6.36,4.19,,,, -1GOA,GLY,38,8.59,,,44.35,,106.87 -1GOA,TYR,39,9.69,5.45,,55.95,,123.57 -1GOA,THR,40,8.77,3.7,,65.45,,113.47 -1GOA,ARG,41,7.77,3.87,,56.95,,120.77 -1GOA,THR,42,9.12,4.09,,60.25,,124.87 -1GOA,THR,43,,,,,, -1GOA,ASN,44,9.4,3.8,,57.75,,121.97 -1GOA,ASN,45,8.53,,,55.85,,116.57 -1GOA,ARG,46,7.36,,,60.95,,117.07 -1GOA,MET,47,7.64,4.4,,57.45,,118.47 -1GOA,GLU,48,8.45,3.78,,59.95,,120.57 -1GOA,LEU,49,7.21,3.93,,57.35,,116.97 -1GOA,MET,50,8.66,,,57.55,,119.37 -1GOA,ALA,51,7.78,3.35,,55.45,,117.67 -1GOA,ALA,52,6.46,3.98,,54.95,,114.47 -1GOA,ILE,53,7.86,3.1,,66.25,,116.87 -1GOA,VAL,54,8.25,3.2,,66.15,,117.27 -1GOA,ALA,55,6.86,3.3,,54.65,,119.77 -1GOA,LEU,56,7.45,3.7,,57.25,,113.27 -1GOA,GLU,57,8.71,3.87,,,, -1GOA,ALA,58,7.07,4.03,,53.05,,120.07 -1GOA,LEU,59,7.06,4.19,,54.55,,119.27 -1GOA,LYS,60,8.55,4.25,,56.15,,122.57 -1GOA,GLU,61,7.57,4.4,,54.45,,117.47 -1GOA,HIS,62,8.24,4.55,,56.65,,119.07 -1GOA,CYS,63,,,,,, -1GOA,GLU,64,8.27,4.87,,55.65,,121.87 -1GOA,VAL,65,8.62,4.72,,59.95,,124.67 -1GOA,ILE,66,8.46,4.72,,60.05,,127.97 -1GOA,LEU,67,8.54,4.56,,54.95,,134.77 -1GOA,SER,68,8.75,5.72,,55.95,,121.37 -1GOA,THR,69,8.68,,,60.55,,119.97 -1GOA,ASP,70,8.8,,,52.95,,127.97 -1GOA,SER,71,8.29,,,58.95,,116.07 -1GOA,GLN,72,9.37,3.98,,58.15,,133.47 -1GOA,TYR,73,8.69,,,61.35,,124.17 -1GOA,VAL,74,8.09,3.75,,66.75,,117.87 -1GOA,ARG,75,6.97,2.35,,59.15,,118.27 -1GOA,GLN,76,8.17,3.1,,59.05,,120.97 -1GOA,GLY,77,7.78,,,48.15,,107.67 -1GOA,ILE,78,8.35,3.66,,61.15,,120.47 -1GOA,THR,79,7.78,4.09,,64.05,,107.67 -1GOA,GLN,80,7.51,4.45,,57.05,,117.87 -1GOA,TRP,81,7.1,4.19,,57.75,,118.77 -1GOA,ILE,82,8.46,3.45,,66.35,,118.47 -1GOA,HIS,83,7.94,4.09,,59.05,,118.87 -1GOA,ASN,84,7.41,4.35,,55.45,,118.27 -1GOA,TRP,85,8.17,4.35,,57.75,,120.97 -1GOA,LYS,86,8.09,,,60.15,,119.67 -1GOA,LYS,87,7.32,4.03,,58.45,,119.47 -1GOA,ARG,88,7.21,4.45,,55.15,,116.97 -1GOA,GLY,89,7.75,,,47.45,,109.27 -1GOA,TRP,90,8.51,3.4,,58.35,,113.37 -1GOA,LYS,91,6.78,4.98,,,, -1GOA,THR,92,8.87,4.35,,60.95,,110.17 -1GOA,ALA,93,9.08,4.03,,55.05,,124.27 -1GOA,ASP,94,7.97,4.61,,53.15,,114.57 -1GOA,LYS,95,8.03,3.61,,57.95,,122.97 -1GOA,LYS,96,7.59,4.66,,53.65,,120.47 -1GOA,PRO,97,,,,,, -1GOA,VAL,98,7.57,3.35,,61.85,,121.27 -1GOA,LYS,99,8.27,4.03,,57.45,,128.47 -1GOA,ASN,100,9.44,4.25,,55.05,,116.57 -1GOA,VAL,101,7.61,3.56,,65.65,,119.57 -1GOA,ASP,102,8.56,4.03,,56.25,,120.07 -1GOA,LEU,103,7.24,4.14,,56.05,,119.07 -1GOA,TRP,104,8.49,4.51,,61.55,,121.57 -1GOA,GLN,105,8.39,3.61,,59.45,,116.37 -1GOA,ARG,106,7.0,4.14,,59.45,,121.57 -1GOA,LEU,107,8.71,4.09,,58.45,,122.17 -1GOA,ASP,108,8.74,4.51,,58.45,,118.97 -1GOA,ALA,109,7.87,4.14,,55.05,,119.67 -1GOA,ALA,110,7.65,4.3,,54.85,,121.67 -1GOA,LEU,111,8.65,4.09,,57.75,,118.07 -1GOA,GLY,112,7.52,,,46.45,,102.27 -1GOA,GLN,113,7.51,,,55.55,,117.87 -1GOA,HIS,114,7.43,5.03,,55.75,,117.47 -1GOA,GLN,115,8.6,4.66,,54.95,,122.17 -1GOA,ILE,116,8.52,4.45,,60.15,,126.67 -1GOA,LYS,117,8.68,4.45,,54.85,,130.27 -1GOA,TRP,118,8.26,4.45,,56.05,,26.57 -1GOA,GLU,119,8.91,4.3,,54.55,,127.47 -1GOA,TRP,120,8.0,5.7,,53.65,,126.87 -1GOA,VAL,121,7.99,4.3,,61.35,,123.47 -1GOA,LYS,122,8.41,4.48,,,, -1GOA,GLY,123,8.53,,,45.95,,112.07 -1GOA,HIS,124,8.65,,,56.15,,117.37 -1GOA,ALA,125,8.07,4.45,,,, -1GOA,GLY,126,8.53,,,,, -1GOA,HIS,127,8.66,,,,, -1GOA,PRO,128,,,,,, -1GOA,GLU,129,9.38,3.6,,60.55,,117.77 -1GOA,ASN,130,7.49,4.4,,58.45,,116.47 -1GOA,GLU,131,,,,,, -1GOA,ARG,132,,,,,, -1GOA,CYS,133,,,,,, -1GOA,ASP,134,7.69,,,57.05,,118.47 -1GOA,GLU,135,8.05,3.82,,59.75,,119.67 -1GOA,LEU,136,8.23,3.98,,57.85,,120.57 -1GOA,ALA,137,7.99,3.61,,55.75,,123.47 -1GOA,ARG,138,8.25,3.72,,,, -1GOA,ALA,139,7.94,4.03,,54.75,,121.07 -1GOA,ALA,140,7.83,3.93,,54.85,,122.47 -1GOA,ALA,141,7.67,3.72,,54.55,,119.37 -1GOA,MET,142,7.0,4.29,,55.65,,111.07 -1GOA,ASN,143,7.43,5.01,,51.45,,117.47 -1GOA,PRO,144,,,,,, -1GOA,THR,145,7.5,4.51,,61.45,,109.37 -1GOA,LEU,146,8.07,4.72,,54.05,,123.97 -1GOA,GLU,147,8.33,4.8,,54.55,,118.47 -1GOA,ASP,148,10.0,4.82,,52.15,,126.27 -1GOA,THR,149,7.83,4.09,,64.45,,116.97 -1GOA,GLY,150,8.0,,,,, -1GOA,TYR,151,7.21,4.19,,,, -1GOA,GLN,152,7.55,4.14,,,, -1GOA,VAL,153,7.86,3.82,,,, -1GOA,GLU,154,8.24,4.3,,,, -1GOA,VAL,155,7.71,4.03,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1GOA_,7,ILE,,59.3,,,,,,,,,,,,,,,,8.4,5.3,,,,,,,,,,,,,,,,,,,,,,,,,121.6,,,, +1,1GOA_,8,PHE,,55.5,,,,,,,,,,,,,,,,9.11,5.77,,,,,,,,,,,,,,,,,,,,,,,,,127.2,,,, +2,1GOA_,9,THR,,60.4,,,,,,,,,,,,,,,,8.24,5.61,,,,,,,,,,,,,,,,,,,,,,,,,110.1,,,, +3,1GOA_,11,GLY,,44.7,,,,,,,,,,,,,,,,8.71,,,,,,,,,,,,,,,,,,,,,,,,,,106.7,,,, +4,1GOA_,12,SER,,57.7,,,,,,,,,,,,,,,,8.7,3.7,,,,,,,,,,,,,,,,,,,,,,,,,112.6,,,, +5,1GOA_,13,ALA,,51.4,,,,,,,,,,,,,,,,8.36,5.15,,,,,,,,,,,,,,,,,,,,,,,,,121.9,,,, +6,1GOA_,14,LEU,,54.2,,,,,,,,,,,,,,,,9.09,4.4,,,,,,,,,,,,,,,,,,,,,,,,,120.4,,,, +7,1GOA_,15,GLY,,43.9,,,,,,,,,,,,,,,,7.29,3.9,,,,,,,,,,,,,,,,,,,,,,,,,104.8,,,, +8,1GOA_,16,ASN,,50.3,,,,,,,,,,,,,,,,8.46,5.18,,,,,,,,,,,,,,,,,,,,,,,,,116.2,,,, 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+56,1GOA_,68,SER,,55.7,,,,,,,,,,,,,,,,8.75,5.72,,,,,,,,,,,,,,,,,,,,,,,,,120.6,,,, +57,1GOA_,69,THR,,60.3,,,,,,,,,,,,,,,,8.68,,,,,,,,,,,,,,,,,,,,,,,,,,119.2,,,, +58,1GOA_,70,ASP,,52.7,,,,,,,,,,,,,,,,8.8,,,,,,,,,,,,,,,,,,,,,,,,,,127.2,,,, +59,1GOA_,71,SER,,58.7,,,,,,,,,,,,,,,,8.29,,,,,,,,,,,,,,,,,,,,,,,,,,115.3,,,, +60,1GOA_,72,GLN,,57.9,,,,,,,,,,,,,,,,9.37,3.98,,,,,,,,,,,,,,,,,,,,,,,,,132.7,,,, +61,1GOA_,73,TYR,,61.1,,,,,,,,,,,,,,,,8.69,,,,,,,,,,,,,,,,,,,,,,,,,,123.4,,,, +62,1GOA_,74,VAL,,66.5,,,,,,,,,,,,,,,,8.09,3.75,,,,,,,,,,,,,,,,,,,,,,,,,117.1,,,, +63,1GOA_,75,ARG,,58.9,,,,,,,,,,,,,,,,6.97,2.35,,,,,,,,,,,,,,,,,,,,,,,,,117.5,,,, +64,1GOA_,76,GLN,,58.8,,,,,,,,,,,,,,,,8.17,3.1,,,,,,,,,,,,,,,,,,,,,,,,,120.2,,,, +65,1GOA_,77,GLY,,47.9,,,,,,,,,,,,,,,,7.78,3.435,,,,,,,,,,,,,,,,,,,,,,,,,106.9,,,, +66,1GOA_,78,ILE,,60.9,,,,,,,,,,,,,,,,8.35,3.66,,,,,,,,,,,,,,,,,,,,,,,,,119.7,,,, +67,1GOA_,79,THR,,63.8,,,,,,,,,,,,,,,,7.78,4.09,,,,,,,,,,,,,,,,,,,,,,,,,106.9,,,, +68,1GOA_,80,GLN,,56.8,,,,,,,,,,,,,,,,7.51,4.45,,,,,,,,,,,,,,,,,,,,,,,,,117.1,,,, +69,1GOA_,81,TRP,,57.5,,,,,,,,,,,,,,,,7.1,4.19,,,,,,,,,,,,,,,,,,,,,,,,,118.0,,,, +70,1GOA_,82,ILE,,66.1,,,,,,,,,,,,,,,,8.46,3.45,,,,,,,,,,,,,,,,,,,,,,,,,117.7,,,, +71,1GOA_,83,HIS,,58.8,,,,,,,,,,,,,,,,7.94,4.09,,,,,,,,,,,,,,,,,,,,,,,,,118.1,,,, +72,1GOA_,84,ASN,,55.2,,,,,,,,,,,,,,,,7.41,4.35,,,,,,,,,,,,,,,,,,,,,,,,,117.5,,,, +73,1GOA_,85,TRP,,57.5,,,,,,,,,,,,,,,,8.17,4.35,,,,,,,,,,,,,,,,,,,,,,,,,120.2,,,, +74,1GOA_,86,LYS,,59.9,,,,,,,,,,,,,,,,8.09,,,,,,,,,,,,,,,,,,,,,,,,,,118.9,,,, +75,1GOA_,87,LYS,,58.2,,,,,,,,,,,,,,,,7.32,4.03,,,,,,,,,,,,,,,,,,,,,,,,,118.7,,,, +76,1GOA_,88,ARG,,54.9,,,,,,,,,,,,,,,,7.21,4.45,,,,,,,,,,,,,,,,,,,,,,,,,116.2,,,, +77,1GOA_,89,GLY,,47.2,,,,,,,,,,,,,,,,7.75,3.9,,,,,,,,,,,,,,,,,,,,,,,,,108.5,,,, +78,1GOA_,90,TRP,,58.1,,,,,,,,,,,,,,,,8.51,3.4,,,,,,,,,,,,,,,,,,,,,,,,,112.6,,,, +79,1GOA_,91,LYS,,53.8,,,,,,,,,,,,,,,,6.78,4.98,,,,,,,,,,,,,,,,,,,,,,,,,116.4,,,, +80,1GOA_,92,THR,,60.7,,,,,,,,,,,,,,,,8.87,4.35,,,,,,,,,,,,,,,,,,,,,,,,,109.4,,,, +81,1GOA_,93,ALA,,54.8,,,,,,,,,,,,,,,,9.08,4.03,,,,,,,,,,,,,,,,,,,,,,,,,123.5,,,, +82,1GOA_,94,ASP,,52.9,,,,,,,,,,,,,,,,7.97,4.61,,,,,,,,,,,,,,,,,,,,,,,,,113.8,,,, +83,1GOA_,95,LYS,,57.7,,,,,,,,,,,,,,,,8.03,3.61,,,,,,,,,,,,,,,,,,,,,,,,,122.2,,,, +84,1GOA_,96,LYS,,53.4,,,,,,,,,,,,,,,,7.59,4.66,,,,,,,,,,,,,,,,,,,,,,,,,119.7,,,, +85,1GOA_,98,VAL,,61.6,,,,,,,,,,,,,,,,7.57,3.35,,,,,,,,,,,,,,,,,,,,,,,,,120.5,,,, +86,1GOA_,99,LYS,,57.2,,,,,,,,,,,,,,,,8.27,4.03,,,,,,,,,,,,,,,,,,,,,,,,,127.7,,,, +87,1GOA_,100,ASN,,54.8,,,,,,,,,,,,,,,,9.44,4.25,,,,,,,,,,,,,,,,,,,,,,,,,115.8,,,, +88,1GOA_,101,VAL,,65.4,,,,,,,,,,,,,,,,7.61,3.56,,,,,,,,,,,,,,,,,,,,,,,,,118.8,,,, +89,1GOA_,102,ASP,,56.0,,,,,,,,,,,,,,,,8.56,4.03,,,,,,,,,,,,,,,,,,,,,,,,,119.3,,,, +90,1GOA_,103,LEU,,55.8,,,,,,,,,,,,,,,,7.24,4.14,,,,,,,,,,,,,,,,,,,,,,,,,118.3,,,, +91,1GOA_,104,TRP,,61.3,,,,,,,,,,,,,,,,8.49,4.51,,,,,,,,,,,,,,,,,,,,,,,,,120.8,,,, +92,1GOA_,105,GLN,,59.2,,,,,,,,,,,,,,,,8.39,3.61,,,,,,,,,,,,,,,,,,,,,,,,,115.6,,,, +93,1GOA_,106,ARG,,59.2,,,,,,,,,,,,,,,,7.0,4.14,,,,,,,,,,,,,,,,,,,,,,,,,120.8,,,, +94,1GOA_,107,LEU,,58.2,,,,,,,,,,,,,,,,8.71,4.09,,,,,,,,,,,,,,,,,,,,,,,,,121.4,,,, +95,1GOA_,108,ASP,,58.2,,,,,,,,,,,,,,,,8.74,4.51,,,,,,,,,,,,,,,,,,,,,,,,,118.2,,,, +96,1GOA_,109,ALA,,54.8,,,,,,,,,,,,,,,,7.87,4.14,,,,,,,,,,,,,,,,,,,,,,,,,118.9,,,, +97,1GOA_,110,ALA,,54.6,,,,,,,,,,,,,,,,7.65,4.3,,,,,,,,,,,,,,,,,,,,,,,,,120.9,,,, +98,1GOA_,111,LEU,,57.5,,,,,,,,,,,,,,,,8.65,4.09,,,,,,,,,,,,,,,,,,,,,,,,,117.3,,,, +99,1GOA_,112,GLY,,46.2,,,,,,,,,,,,,,,,7.52,4.0,,,,,,,,,,,,,,,,,,,,,,,,,101.5,,,, +100,1GOA_,113,GLN,,55.3,,,,,,,,,,,,,,,,7.51,,,,,,,,,,,,,,,,,,,,,,,,,,117.1,,,, +101,1GOA_,114,HIS,,55.5,,,,,,,,,,,,,,,,7.43,5.03,,,,,,,,,,,,,,,,,,,,,,,,,116.7,,,, +102,1GOA_,115,GLN,,54.7,,,,,,,,,,,,,,,,8.6,4.66,,,,,,,,,,,,,,,,,,,,,,,,,121.4,,,, +103,1GOA_,116,ILE,,59.9,,,,,,,,,,,,,,,,8.52,4.45,,,,,,,,,,,,,,,,,,,,,,,,,125.9,,,, +104,1GOA_,117,LYS,,54.6,,,,,,,,,,,,,,,,8.68,4.45,,,,,,,,,,,,,,,,,,,,,,,,,129.5,,,, +105,1GOA_,118,TRP,,55.8,,,,,,,,,,,,,,,,8.26,4.45,,,,,,,,,,,,,,,,,,,,,,,,,25.8,,,, +106,1GOA_,119,GLU,,54.3,,,,,,,,,,,,,,,,8.91,4.3,,,,,,,,,,,,,,,,,,,,,,,,,126.7,,,, +107,1GOA_,120,TRP,,53.4,,,,,,,,,,,,,,,,8.0,5.7,,,,,,,,,,,,,,,,,,,,,,,,,126.1,,,, +108,1GOA_,121,VAL,,61.1,,,,,,,,,,,,,,,,7.99,4.3,,,,,,,,,,,,,,,,,,,,,,,,,122.7,,,, +109,1GOA_,122,LYS,,55.5,,,,,,,,,,,,,,,,8.41,4.48,,,,,,,,,,,,,,,,,,,,,,,,,123.8,,,, +110,1GOA_,123,GLY,,45.7,,,,,,,,,,,,,,,,8.53,3.9,,,,,,,,,,,,,,,,,,,,,,,,,111.3,,,, +111,1GOA_,124,HIS,,55.9,,,,,,,,,,,,,,,,8.65,,,,,,,,,,,,,,,,,,,,,,,,,,116.6,,,, +112,1GOA_,125,ALA,,52.2,,,,,,,,,,,,,,,,8.07,4.45,,,,,,,,,,,,,,,,,,,,,,,,,123.2,,,, +113,1GOA_,126,GLY,,45.0,,,,,,,,,,,,,,,,8.53,3.76,,,,,,,,,,,,,,,,,,,,,,,,,109.6,,,, +114,1GOA_,127,HIS,,53.1,,,,,,,,,,,,,,,,8.66,,,,,,,,,,,,,,,,,,,,,,,,,,118.8,,,, +115,1GOA_,129,GLU,,60.3,,,,,,,,,,,,,,,,9.38,3.6,,,,,,,,,,,,,,,,,,,,,,,,,117.0,,,, +116,1GOA_,130,ASN,,58.2,,,,,,,,,,,,,,,,7.49,4.4,,,,,,,,,,,,,,,,,,,,,,,,,115.7,,,, +117,1GOA_,134,ASP,,56.8,,,,,,,,,,,,,,,,7.69,,,,,,,,,,,,,,,,,,,,,,,,,,117.7,,,, +118,1GOA_,135,GLU,,59.5,,,,,,,,,,,,,,,,8.05,3.82,,,,,,,,,,,,,,,,,,,,,,,,,118.9,,,, +119,1GOA_,136,LEU,,57.6,,,,,,,,,,,,,,,,8.23,3.98,,,,,,,,,,,,,,,,,,,,,,,,,119.8,,,, +120,1GOA_,137,ALA,,55.5,,,,,,,,,,,,,,,,7.99,3.61,,,,,,,,,,,,,,,,,,,,,,,,,122.7,,,, +121,1GOA_,138,ARG,,59.2,,,,,,,,,,,,,,,,8.25,3.72,,,,,,,,,,,,,,,,,,,,,,,,,115.9,,,, +122,1GOA_,139,ALA,,54.5,,,,,,,,,,,,,,,,7.94,4.03,,,,,,,,,,,,,,,,,,,,,,,,,120.3,,,, +123,1GOA_,140,ALA,,54.6,,,,,,,,,,,,,,,,7.83,3.93,,,,,,,,,,,,,,,,,,,,,,,,,121.7,,,, +124,1GOA_,141,ALA,,54.3,,,,,,,,,,,,,,,,7.67,3.72,,,,,,,,,,,,,,,,,,,,,,,,,118.6,,,, +125,1GOA_,142,MET,,55.4,,,,,,,,,,,,,,,,7.0,4.29,,,,,,,,,,,,,,,,,,,,,,,,,110.3,,,, +126,1GOA_,143,ASN,,51.2,,,,,,,,,,,,,,,,7.43,5.01,,,,,,,,,,,,,,,,,,,,,,,,,116.7,,,, +127,1GOA_,145,THR,,61.2,,,,,,,,,,,,,,,,7.5,4.51,,,,,,,,,,,,,,,,,,,,,,,,,108.6,,,, +128,1GOA_,146,LEU,,53.8,,,,,,,,,,,,,,,,8.07,4.72,,,,,,,,,,,,,,,,,,,,,,,,,123.2,,,, +129,1GOA_,147,GLU,,54.3,,,,,,,,,,,,,,,,8.33,4.8,,,,,,,,,,,,,,,,,,,,,,,,,117.7,,,, +130,1GOA_,148,ASP,,51.9,,,,,,,,,,,,,,,,10.0,4.82,,,,,,,,,,,,,,,,,,,,,,,,,125.5,,,, +131,1GOA_,149,THR,,64.2,,,,,,,,,,,,,,,,7.83,4.09,,,,,,,,,,,,,,,,,,,,,,,,,116.2,,,, +132,1GOA_,150,GLY,,44.7,,,,,,,,,,,,,,,,8.0,3.9299999999999997,,,,,,,,,,,,,,,,,,,,,,,,,106.5,,,, +133,1GOA_,151,TYR,,58.7,,,,,,,,,,,,,,,,7.21,4.19,,,,,,,,,,,,,,,,,,,,,,,,,121.1,,,, +134,1GOA_,152,GLN,,54.1,,,,,,,,,,,,,,,,7.55,4.14,,,,,,,,,,,,,,,,,,,,,,,,,126.0,,,, +135,1GOA_,153,VAL,,62.4,,,,,,,,,,,,,,,,7.86,3.82,,,,,,,,,,,,,,,,,,,,,,,,,120.6,,,, +136,1GOA_,154,GLU,,56.2,,,,,,,,,,,,,,,,8.24,4.3,,,,,,,,,,,,,,,,,,,,,,,,,125.0,,,, +137,1GOA_,155,VAL,,63.4,,,,,,,,,,,,,,,,7.71,4.03,,,,,,,,,,,,,,,,,,,,,,,,,125.2,,,, diff --git a/train_model/test_targets/1GPR_.csv b/train_model/test_targets/1GPR_.csv index 28654a8..f10dad1 100644 --- a/train_model/test_targets/1GPR_.csv +++ b/train_model/test_targets/1GPR_.csv @@ -1,159 +1,157 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1GPR,GLU,4,8.24,4.58,,,, -1GPR,PRO,5,,4.42,,,, -1GPR,LEU,6,8.34,4.36,,,,122.81 -1GPR,GLN,7,8.34,4.51,,,,121.61 -1GPR,ASN,8,8.41,4.68,,,,119.81 -1GPR,GLU,9,8.45,4.28,,,,120.41 -1GPR,ILE,10,7.97,4.25,,,,119.61 -1GPR,GLY,11,8.25,,,,,111.81 -1GPR,GLU,12,8.09,4.39,,,,121.11 -1GPR,GLU,13,8.49,4.51,,,,123.51 -1GPR,VAL,14,8.31,4.03,,,,125.61 -1GPR,PHE,15,8.1,5.03,,,,127.61 -1GPR,VAL,16,9.09,5.16,,,,123.51 -1GPR,SER,17,8.61,4.37,,,, -1GPR,PRO,18,,,,,, -1GPR,ILE,19,7.17,4.62,,,,115.61 -1GPR,THR,20,9.32,4.97,,,,125.31 -1GPR,GLY,21,8.8,,,,,115.61 -1GPR,GLU,22,8.07,4.85,,,,120.71 -1GPR,ILE,23,8.8,4.95,,,,129.01 -1GPR,HIS,24,9.48,5.01,,,, -1GPR,PRO,25,,5.03,,,, -1GPR,ILE,26,9.48,3.82,,,,123.11 -1GPR,THR,27,7.09,4.15,,,,107.71 -1GPR,ASP,28,7.53,4.74,,,,119.81 -1GPR,VAL,29,7.41,3.8,,,, -1GPR,PRO,30,,,,,, -1GPR,ASP,31,8.29,4.69,,,, -1GPR,GLN,32,,,,,, -1GPR,VAL,33,7.9,3.73,,,,120.31 -1GPR,PHE,34,9.18,4.36,,,,119.51 -1GPR,SER,35,9.32,4.26,,,,116.71 -1GPR,GLY,36,7.36,,,,,107.31 -1GPR,LYS,37,8.07,4.12,,,,113.21 -1GPR,MET,38,7.84,4.15,,,,116.71 -1GPR,MET,39,8.24,4.58,,,,115.01 -1GPR,GLY,40,6.74,,,,,105.41 -1GPR,ASP,41,7.37,5.0,,,,117.91 -1GPR,GLY,42,9.22,,,,,106.61 -1GPR,PHE,43,9.16,4.89,,,,119.91 -1GPR,ALA,44,9.26,5.2,,,,121.11 -1GPR,ILE,45,8.05,5.03,,,,118.41 -1GPR,LEU,46,9.44,4.85,,,, -1GPR,PRO,47,,,,,, -1GPR,SER,48,9.54,4.6,,,,115.81 -1GPR,GLU,49,7.42,4.7,,,,118.41 -1GPR,GLY,50,9.57,,,,,112.51 -1GPR,ILE,51,6.81,4.61,,,,119.21 -1GPR,VAL,52,8.85,4.96,,,,127.51 -1GPR,VAL,53,9.78,5.12,,,,122.71 -1GPR,SER,54,8.73,,,,, -1GPR,PRO,55,,,,,, -1GPR,VAL,56,8.76,4.84,,,,122.31 -1GPR,ARG,57,7.0,4.85,,,,103.91 -1GPR,GLY,58,8.33,,,,,115.11 -1GPR,LYS,59,8.85,5.52,,,,121.51 -1GPR,ILE,60,8.79,4.08,,,,121.31 -1GPR,LEU,61,9.04,4.42,,,,130.31 -1GPR,ASN,62,7.7,4.85,,,,113.51 -1GPR,VAL,63,8.78,4.34,,,,124.51 -1GPR,PHE,64,8.2,4.6,,,, -1GPR,PRO,65,,,,,, -1GPR,THR,66,7.18,4.07,,,,102.81 -1GPR,LYS,67,8.37,3.49,,,,113.61 -1GPR,HIS,68,6.95,3.96,,,,109.81 -1GPR,ALA,69,6.22,5.02,,,,117.91 -1GPR,ILE,70,8.41,4.77,,,,119.21 -1GPR,GLY,71,9.31,,,,,113.51 -1GPR,LEU,72,9.73,5.16,,,,125.01 -1GPR,GLN,73,8.96,5.43,,,,120.71 -1GPR,SER,74,10.07,4.85,,,,126.41 -1GPR,ASP,75,8.39,4.57,,,,121.41 -1GPR,GLY,76,8.14,,,,,108.51 -1GPR,GLY,77,8.93,,,,,107.61 -1GPR,ARG,78,8.23,4.59,,,,122.41 -1GPR,GLU,79,8.93,5.15,,,,125.51 -1GPR,ILE,80,8.9,5.07,,,,124.71 -1GPR,LEU,81,9.56,5.2,,,,130.61 -1GPR,ILE,82,8.72,4.45,,,,125.31 -1GPR,HIS,83,8.04,4.61,,,,128.81 -1GPR,PHE,84,9.14,4.49,,,,127.41 -1GPR,GLY,85,7.6,,,,,119.21 -1GPR,ILE,86,7.18,4.68,,,,113.61 -1GPR,ASP,87,9.05,4.53,,,,120.21 -1GPR,THR,88,7.94,3.79,,,,108.11 -1GPR,VAL,89,8.32,3.38,,,,124.81 -1GPR,SER,90,7.36,4.16,,,,116.71 -1GPR,LEU,91,7.31,4.35,,,,120.61 -1GPR,LYS,92,8.12,3.74,,,,115.21 -1GPR,GLY,93,9.13,,,,,107.31 -1GPR,GLU,94,7.71,4.16,,,,123.91 -1GPR,GLY,95,8.45,,,,,111.21 -1GPR,PHE,96,7.72,4.7,,,,118.61 -1GPR,THR,97,8.74,4.41,,,,118.51 -1GPR,SER,98,8.71,5.15,,,,119.61 -1GPR,PHE,99,8.3,4.56,,,,121.11 -1GPR,VAL,100,7.61,4.9,,,,110.41 -1GPR,SER,101,8.76,4.66,,,,116.21 -1GPR,GLU,102,8.79,3.43,,,,122.21 -1GPR,GLY,103,8.66,,,,,114.01 -1GPR,ASP,104,7.87,4.51,,,,121.41 -1GPR,ARG,105,8.5,4.88,,,,121.31 -1GPR,VAL,106,8.68,5.21,,,,113.91 -1GPR,GLU,107,7.42,4.78,,,, -1GPR,PRO,108,,3.85,,,, -1GPR,GLY,109,9.48,,,,,111.41 -1GPR,GLN,110,7.93,4.09,,,,122.51 -1GPR,LYS,111,8.75,3.82,,,,127.91 -1GPR,LEU,112,9.3,4.68,,,,121.81 -1GPR,LEU,113,7.79,5.56,,,,117.21 -1GPR,GLU,114,9.02,4.97,,,,121.61 -1GPR,VAL,115,8.69,4.27,,,,125.21 -1GPR,ASP,116,8.45,4.58,,,,126.41 -1GPR,LEU,117,8.23,3.7,,,,125.51 -1GPR,ASP,118,8.03,4.35,,,,116.71 -1GPR,ALA,119,7.21,4.19,,,,120.01 -1GPR,VAL,120,7.61,3.88,,,,116.31 -1GPR,LYS,121,8.43,3.95,,,, -1GPR,PRO,122,,,,,, -1GPR,ASN,123,7.85,4.91,,,,112.31 -1GPR,VAL,124,7.25,5.05,,,, -1GPR,PRO,125,,4.54,,,, -1GPR,SER,126,6.67,4.39,,,,105.91 -1GPR,LEU,127,8.68,4.26,,,,124.11 -1GPR,MET,128,8.52,3.73,,,,121.11 -1GPR,THR,129,7.95,4.98,,,, -1GPR,PRO,130,,4.21,,,, -1GPR,ILE,131,8.53,4.46,,,,125.21 -1GPR,VAL,132,8.8,4.59,,,,120.61 -1GPR,PHE,133,9.21,5.23,,,,125.41 -1GPR,THR,134,8.36,4.61,,,,113.71 -1GPR,ASN,135,8.22,5.18,,,,122.41 -1GPR,LEU,136,8.46,4.18,,,,120.61 -1GPR,ALA,137,8.97,4.38,,,,125.41 -1GPR,GLU,138,8.52,4.04,,,,121.71 -1GPR,GLY,139,8.73,,,,,113.81 -1GPR,GLU,140,7.81,4.83,,,,119.91 -1GPR,THR,141,8.76,4.66,,,,114.41 -1GPR,VAL,142,8.3,4.13,,,,122.21 -1GPR,SER,143,8.9,4.8,,,,123.61 -1GPR,ILE,144,8.76,4.05,,,,125.61 -1GPR,LYS,145,8.34,4.35,,,,126.11 -1GPR,ALA,146,7.15,4.54,,,,121.71 -1GPR,SER,147,8.04,4.43,,,,111.51 -1GPR,GLY,148,8.71,,,,,111.41 -1GPR,SER,149,8.33,4.92,,,,120.61 -1GPR,VAL,150,9.31,5.04,,,,118.41 -1GPR,ASN,151,8.16,5.39,,,,119.41 -1GPR,ARG,152,8.63,3.6,,,,121.01 -1GPR,GLU,153,9.49,3.23,,,,113.81 -1GPR,GLN,154,8.01,4.12,,,,122.01 -1GPR,GLU,155,8.82,4.51,,,,125.91 -1GPR,ASP,156,8.87,4.49,,,,117.41 -1GPR,ILE,157,7.84,4.16,,,,108.51 -1GPR,VAL,158,7.64,4.84,,,,114.61 -1GPR,LYS,159,8.67,4.5,,,,122.11 -1GPR,ILE,160,8.57,4.59,,,,125.01 -1GPR,GLU,161,8.88,4.62,,,,129.01 +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1GPR_,2,ILE,,,,,,,,,,,,,,,,,,8.12,4.19,,,,,,,,,,,,,,,,,,,0.93,,,,,,120.9,,,, +1,1GPR_,3,ALA,,,,,,,,,,,,,,,,,,8.33,4.35,1.36,,,,,,,,,,,,,,,,,,,,,,,,128.1,,,, +2,1GPR_,4,GLU,,,,,,,,,,,,,,,,,,8.24,4.58,,1.86,2.04,,,,,,,,,,,,,,,,,,,,,,121.6,,,, +3,1GPR_,5,PRO,,,,,,,,,,,,,,,,,,,4.42,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +4,1GPR_,6,LEU,,,,,,,,,,,,,,,,,,8.34,4.36,,1.6,1.69,0.9,0.95,,,,,,,,,,1.62,,,,,,,,,,122.5,,,, +5,1GPR_,7,GLN,,,,,,,,,,,,,,,,,,8.34,4.51,,1.98,2.05,,,,,,,,,,,,,,,,2.26,2.32,,,,,121.3,,,, +6,1GPR_,8,ASN,,,,,,,,,,,,,,,,,,8.41,4.68,,2.83,2.9,,,,,,,,,,,,,,,,,,,,,,119.5,,,, 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+150,1GPR_,157,ILE,,,,,,,,,,,,,,,,,,7.84,4.16,,,,,,,,,,,,,,,,,,,,,,,,,108.2,,,, +151,1GPR_,158,VAL,,,,,,,,,,,,,,,,,,7.64,4.84,1.51,,,,,,,,,,,,,,,0.13,,,0.26,,,,,,114.3,,,, +152,1GPR_,159,LYS,,,,,,,,,,,,,,,,,,8.67,4.5,,1.52,1.66,,,,,,,,,,,,,,,,,,,,,,121.8,,,, +153,1GPR_,160,ILE,,,,,,,,,,,,,,,,,,8.57,4.59,1.62,,,-0.07,,,,,,,,,,,,,0.57,0.89,0.58,,,,,,124.7,,,, +154,1GPR_,161,GLU,,,,,,,,,,,,,,,,,,8.88,4.62,,1.76,2.02,,,,,,,,,,,,,,,,2.1,2.1,,,,,128.7,,,, +155,1GPR_,162,LYS,,,,,,,,,,,,,,,,,,7.83,4.41,,1.67,1.77,,,,,,,,,,,,,,,,,,,,,,124.7,,,, diff --git a/train_model/test_targets/1GWYA.csv b/train_model/test_targets/1GWYA.csv index 1d3f8d7..767aadd 100644 --- a/train_model/test_targets/1GWYA.csv +++ b/train_model/test_targets/1GWYA.csv @@ -1,176 +1,173 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1GWYA,ALA,1,,4.08,173.45,51.85,18.935000000000002, -1GWYA,LEU,2,11.205,4.31,178.88,55.99,43.82,124.75999999999999 -1GWYA,ALA,3,9.425,3.9,177.37,53.805,19.005,123.21000000000001 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+65,1GWYA,66,THR,,65.272,68.926,,,,,,,,,,21.878,,,,,9.196,4.868,4.576,,,,,,,,,,,,,,,,,,1.22,,,,,,119.182,,,, +66,1GWYA,67,LYS,,52.967,32.715,,,,,,,,24.935,,,,,,,7.835,4.959,,1.748,2.097,,,,,,,,,,,,,,,,1.2,1.2,,,,,120.408,,,, +67,1GWYA,68,ALA,,48.663,23.33,,,,,,,,,,,,,,,9.391,5.858,1.155,,,,,,,,,,,,,,,,,,,,,,,,118.308,,,, +68,1GWYA,69,LEU,,,,,,,,,,,,,,,,,,8.667,5.025,,1.672,1.829,0.823,0.823,,,,,,,,,,2.244,,,,,,,,,,118.351,,,, +69,1GWYA,70,LEU,,,,,,,,,,,,,,,,,,8.082,5.697,,1.008,2.251,0.68,0.863,,,,,,,,,,1.619,,,,,,,,,,119.371,,,, +70,1GWYA,71,TYR,,56.158,42.422,,,,,,,,,,,,,,,9.868,4.862,,2.834,2.179,6.634,6.634,,,,,6.493,6.493,,,,,,,,,,,,,,125.022,,,, +71,1GWYA,72,SER,,56.016,66.02,,,,,,,,,,,,,,,6.052,5.156,,3.636,3.99,,,,,,,,,,,,,,,,,,,,,,115.98,,,, +72,1GWYA,73,GLY,,44.136,,,,,,,,,,,,,,,,8.071,4.1945,,,,,,,,,,,,,,,,,,,,,,,,,102.051,,,, +73,1GWYA,74,ARG,,55.136,33.259,,,,,,,,25.619,,,,,,,9.213,5.132,,,,,,,,,,,,,,,,,,,,,,,,,113.391,,,, 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+92,1GWYA,93,SER,,61.585,62.779,,,,,,,,,,,,,,,8.174,4.186,,4.302,4.302,,,,,,,,,,,,,,,,,,,,,,116.886,,,, +93,1GWYA,94,SER,,57.634,63.587,,,,,,,,,,,,,,,7.107,4.372,,3.933,4.068,,,,,,,,,,,,,,,,,,,,,,112.711,,,, +94,1GWYA,95,GLY,,45.213,,,,,,,,,,,,,,,,8.129,3.9105,,,,,,,,,,,,,,,,,,,,,,,,,109.548,,,, +95,1GWYA,96,ASN,,51.283,41.49,,,,,,,,,,,,,,,6.433,5.754,,1.766,2.64,,,6.518,6.758,,,,,,,,,,,,,,,,,,114.777,113.982,,, +96,1GWYA,97,THR,,63.465,72.36,,,,,,,,,,20.866,,,,,9.334,5.034,3.981,,,,,,,,,,,,,,,,,,1.374,,,,,,117.785,,,, +97,1GWYA,98,LEU,,,,,,,,,,,,,,,,,,9.53,4.555,,1.736,1.543,0.056,0.548,,,,,,,,,,1.114,,,,,,,,,,130.106,,,, +98,1GWYA,99,GLY,,44.953,,,,,,,,,,,,,,,,9.645,4.386,,,,,,,,,,,,,,,,,,,,,,,,,116.451,,,, +99,1GWYA,100,VAL,,60.47,34.214,,,,,,,,,20.145,21.946,,,,,8.52,4.699,0.354,,,,,,,,,,,,,,,0.862,,,0.646,,,,,,122.672,,,, +100,1GWYA,101,MET,,53.07,34.703,,,,,,,,31.655,,,,,,,8.89,5.612,,1.725,2.046,,,,,,1.74,,,,,,,,,,2.677,2.869,,,,,125.61,,,, 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+125,1GWYA,128,GLN,,59.578,27.635,,,,,,,,33.12,,,,,,,8.161,3.702,,1.798,2.079,,,,,,,,,,6.752,8.039,,,,,2.357,2.466,,,,,119.118,,,,111.935 +126,1GWYA,129,GLY,,46.928,,,,,,,,,,,,,,,,7.903,3.812,,,,,,,,,,,,,,,,,,,,,,,,,107.082,,,, +127,1GWYA,130,MET,,59.385,34.718,,,,,,,,,,,,,,,8.172,3.762,,1.65,2.199,,,,,,,,,,,,,,,,2.095,2.095,,,,,124.489,,,, +128,1GWYA,131,TYR,,62.316,37.408,,,,,,,,,,,,,,,8.041,3.854,,3.035,3.205,6.877,6.877,,,,,6.426,6.426,,,,,,,,,,,,,,117.018,,,, +129,1GWYA,132,GLU,,59.876,28.449,,,,,,,,35.394,,,,,,,8.798,3.447,,2.214,2.214,,,,,,,,,,,,,,,,2.442,2.922,,,,,118.223,,,, +130,1GWYA,133,ASP,,57.436,42.387,,,,,,,,,,,,,,,7.984,4.243,,2.809,2.864,,,,,,,,,,,,,,,,,,,,,,119.059,,,, +131,1GWYA,134,LEU,,,,,,,,,,,,,,,,,,7.646,4.062,,1.075,1.703,0.721,0.721,,,,,,,,,,,,,,,,,,,,115.432,,,, +132,1GWYA,135,TYR,,61.862,38.881,,,,,,,,,,,,,,,9.041,3.537,,1.741,2.136,5.885,5.885,,,,,6.44,6.44,,,,,,,,,,,,,,120.908,,,, +133,1GWYA,136,TYR,,57.925,35.906,,,,,,,,,,,,,,,7.923,4.276,,2.823,3.216,7.143,7.143,,,,,6.833,6.833,,,,,,,,,,,,,,111.806,,,, +134,1GWYA,137,GLY,,46.336,,,,,,,,,,,,,,,,6.591,3.7165,,,,,,,,,,,,,,,,,,,,,,,,,107.579,,,, +135,1GWYA,138,ASN,,52.108,38.109,,,,,,,,,,,,,,,8.597,4.606,,2.545,2.659,,,6.67,7.431,,,,,,,,,,,,,,,,,,121.426,112.13,,, +136,1GWYA,139,PRO,,62.777,32.324,,,,,,,,25.552,,,,,,,,3.991,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +137,1GWYA,140,TYR,,57.549,39.289,,,,,,,,,,,,,,,8.277,4.519,,2.93,2.93,5.989,5.989,,,,,6.548,6.548,,,,,,,,,,,,,,116.865,,,, +138,1GWYA,141,ARG,,55.445,32.134,43.034,,,,,,,28.408,,,,,,,8.646,4.098,,1.449,1.449,,2.915,,,2.981,,,,,,,,,,,0.789,0.966,,,,,120.973,,,, +139,1GWYA,142,GLY,,47.772,,,,,,,,,,,,,,,,8.223,3.76,,,,,,,,,,,,,,,,,,,,,,,,,110.331,,,, +140,1GWYA,143,ASP,,51.944,41.366,,,,,,,,,,,,,,,8.134,4.63,,2.278,3.313,,,,,,,,,,,,,,,,,,,,,,124.405,,,, +141,1GWYA,144,ASN,,55.613,38.211,,,,,,,,,,,,,,,8.879,3.923,,3.073,3.368,,,7.351,7.505,,,,,,,,,,,,,,,,,,111.236,114.83,,, +142,1GWYA,145,GLY,,43.306,,,,,,,,,,,,,,,,8.319,4.0440000000000005,,,,,,,,,,,,,,,,,,,,,,,,,106.608,,,, +143,1GWYA,146,TRP,,57.194,29.786,,,,,,,,,,,,,,,8.457,4.976,,2.999,2.999,7.739,,,,,,10.028,,7.389,,,,,,,,,6.909,,7.183,6.93,120.335,,,129.66, +144,1GWYA,147,HIS,,54.796,31.862,,,,,,,,,,,,,,,10.001,4.952,,2.294,2.632,7.956,,,,,,7.158,,,,,,,,,,,,,,,120.301,,,, +145,1GWYA,148,GLU,,54.629,33.344,,,,,,,,34.398,,,,,,,8.822,5.849,,2.18,2.258,,,,,,,,,,,,,,,,2.487,2.542,,,,,120.516,,,, +146,1GWYA,149,LYS,,56.012,36.54,29.658,,,42.28,,,,24.116,,,,,,,8.839,4.8,,2.104,2.104,,1.851,,,1.877,,,3.027,3.109,,,,,,,1.318,1.503,,,,,118.462,,,, +147,1GWYA,150,ASN,,53.451,38.305,,,,,,,,,,,,,,,8.972,4.889,,2.889,3.111,,,6.961,7.718,,,,,,,,,,,,,,,,,,121.955,112.869,,, +148,1GWYA,151,LEU,,,,,,,,,,,,,,,,,,8.752,4.474,,1.67,1.815,0.876,0.876,,,,,,,,,,0.774,,,,,,,,,,123.828,,,, 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+157,1GWYA,160,ILE,,58.642,41.739,,13.478,,,,,,,28.716,15.2,,,,,8.146,4.482,0.061,,,-0.14,,,,,,,,,,,,,0.11,0.11,-0.107,,,,,,118.4,,,, +158,1GWYA,161,MET,,53.542,36.731,,,,,,,,,,,,,,,8.512,5.305,,,,,,,,,2.164,,,,,,,,,,,,,,,,125.007,,,, +159,1GWYA,162,THR,,61.502,70.001,,,,,,,,,,,,,,,8.369,4.742,4.743,,,,,,,,,,,,,,,,,,1.253,,,,,,115.954,,,, +160,1GWYA,163,SER,,59.058,65.038,,,,,,,,,,,,,,,7.966,4.548,,3.721,4.173,,,,,,,,,,,,,,,,,,,,,,109.657,,,, +161,1GWYA,164,ALA,,51.099,20.601,,,,,,,,,,,,,,,7.576,4.374,1.413,,,,,,,,,,,,,,,,,,,,,,,,132.05,,,, +162,1GWYA,165,GLY,,46.457,,,,,,,,,,,,,,,,8.08,,,,,,,,,,,,,,,,,,,,,,,,,,105.267,,,, +163,1GWYA,167,ALA,,52.193,20.854,,,,,,,,,,,,,,,,4.033,1.322,,,,,,,,,,,,,,,,,,,,,,,,,,,, +164,1GWYA,168,LYS,,54.566,36.034,28.426,,,40.603,,,,24.516,,,,,,,7.867,5.014,,0.938,1.087,,0.68,,,1.446,,,2.183,2.503,,,,,,,0.995,1.138,,,,,116.401,,,, +165,1GWYA,169,MET,,54.265,38.486,,,,,,,,31.211,,,,,,,8.526,5.308,,1.53,1.958,,,,,,2.187,,,,,,,,,,1.869,1.869,,,,,121.497,,,, +166,1GWYA,170,GLN,,54.134,32.017,,,,,,,,33.798,,,,,,,8.589,5.477,,1.885,1.85,,,,,,,,,,,,,,,,2.096,2.309,,,,,127.611,,,, +167,1GWYA,171,ILE,,59.402,43.142,,13.995,,,,,,,27.825,19.062,,,,,8.75,5.314,1.926,,,0.964,,,,,,,,,,,,,1.138,1.448,1.189,,,,,,123.917,,,, +168,1GWYA,172,LYS,,55.97,35.533,29.535,,,41.405,,,,24.818,,,,,,,9.941,5.312,,2.022,2.068,,1.721,,,1.721,,,2.925,2.925,,,,,,,1.278,1.471,,,,,128.98,,,, +169,1GWYA,173,ILE,,57.76,37.278,,11.315,,,,,,,26.648,17.647,,,,,8.793,5.335,2.684,,,0.937,,,,,,,,,,,,,1.828,1.746,1.118,,,,,,129.041,,,, +170,1GWYA,174,SER,,56.953,67.066,,,,,,,,,,,,,,,9.163,4.96,,3.628,4.05,,,,,,,,,,,,,,,,,,,,,,120.923,,,, +171,1GWYA,175,ARG,,57.352,31.377,43.486,,,,,,,27.653,,,,,,,7.732,4.791,,1.862,1.999,,3.265,,,3.31,,,,,,,,,,,1.763,1.763,,,,,124.991,,,, diff --git a/train_model/test_targets/1GZZB.csv b/train_model/test_targets/1GZZB.csv index 2f2ced1..f9eac79 100644 --- a/train_model/test_targets/1GZZB.csv +++ b/train_model/test_targets/1GZZB.csv @@ -1,61 +1,71 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1GZZB,GLY,1,,,,,, -1GZZB,PRO,2,,4.426666666666667,176.31,63.64,32.04, -1GZZB,GLU,3,8.626666666666667,4.43,176.11,57.14,30.14,120.69 -1GZZB,THR,4,7.903333333333333,4.423333333333333,173.81,61.64,70.54,113.59 -1GZZB,LEU,5,8.193333333333333,4.383333333333334,174.71,55.04,44.64,124.09 -1GZZB,CYS,6,8.173333333333334,4.59,174.71,55.04,,118.29 -1GZZB,GLY,7,8.516666666666667,,174.71,46.74,,110.69 -1GZZB,ALA,8,8.46,3.99,178.71,54.74,18.64,126.99 -1GZZB,GLU,9,8.096666666666666,4.033333333333333,178.81,59.24,29.24,116.69 -1GZZB,LEU,10,7.383333333333333,3.89,177.21,57.64,41.04,121.59 -1GZZB,VAL,11,7.406666666666666,3.293333333333333,177.31,66.94,29.64,117.79 -1GZZB,ASP,12,7.960000000000001,4.333333333333333,178.51,57.44,40.64,118.99 -1GZZB,ALA,13,7.786666666666666,4.0633333333333335,179.41,55.24,18.64,122.69 -1GZZB,LEU,14,8.126666666666665,3.766666666666666,178.51,57.84,41.04,118.69 -1GZZB,GLN,15,8.090000000000002,4.06,178.61,59.04,28.34,118.69 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-1GZZB,LYS,65,8.176666666666668,4.556666666666666,174.01,54.14,, -1GZZB,PRO,66,,4.3625,176.31,63.39,32.09, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1GZZB,1,GLY,,,,,,,,,,,,,,,,,,,3.74,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +1,1GZZB,2,PRO,,,,,,,,,,,,,,,,,,,4.44,,2.22,2.22,,3.58,,,3.52,,,,,,,,,,,1.96,1.9,,,,,,,,, +2,1GZZB,3,GLU,,,,,,,,,,,,,,,,,,8.54,4.47,,2.11,1.94,,,,,,,,,,,,,,,,2.41,2.41,,,,,,,,, +3,1GZZB,4,THR,,,,,,,,,,,,,,,,,,7.92,4.41,4.25,,,,,,,,,,,,,,,,,,1.07,,,,,,,,,, +4,1GZZB,5,LEU,,,,,,,,,,,,,,,,,,8.2,4.37,,1.53,1.53,0.7,0.7,,,,,,,,,,1.4,,,,,,,,,,,,,, +5,1GZZB,6,CYS,,,,,,,,,,,,,,,,,,8.09,4.56,,3.0,3.0,,,,,,,,,,,,,,,,,,,,,,,,,, +6,1GZZB,7,GLY,,,,,,,,,,,,,,,,,,8.49,3.77,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +7,1GZZB,8,ALA,,,,,,,,,,,,,,,,,,8.4,3.99,1.38,,,,,,,,,,,,,,,,,,,,,,,,,,,, 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+30,1GZZB,31,TYR,,,,,,,,,,,,,,,,,,7.99,4.51,,3.01,2.91,7.04,7.04,,,,,6.77,6.77,,,,,,,,,,,,,,,,,, +31,1GZZB,32,GLY,,,,,,,,,,,,,,,,,,8.26,3.9,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +32,1GZZB,33,SER,,,,,,,,,,,,,,,,,,8.11,4.42,,3.89,3.82,,,,,,,,,,,,,,,,,,,,,,,,,, +33,1GZZB,34,SER,,,,,,,,,,,,,,,,,,8.27,4.46,,3.93,3.85,,,,,,,,,,,,,,,,,,,,,,,,,, +34,1GZZB,35,SER,,,,,,,,,,,,,,,,,,8.09,4.39,,3.87,3.81,,,,,,,,,,,,,,,,,,,,,,,,,, +35,1GZZB,36,ARG,,,,,,,,,,,,,,,,,,8.07,4.28,,1.82,1.07,,3.17,,,3.17,7.14,,,,,,,,,,1.57,1.57,,,,,,,,, +36,1GZZB,37,ARG,,,,,,,,,,,,,,,,,,8.03,4.29,,1.66,1.55,,3.12,,,3.12,7.08,,,,,,,,,,1.76,1.76,,,,,,,,, +37,1GZZB,38,ALA,,,,,,,,,,,,,,,,,,8.03,4.54,1.29,,,,,,,,,,,,,,,,,,,,,,,,,,,, +38,1GZZB,39,PRO,,,,,,,,,,,,,,,,,,,4.38,,2.2,2.2,,3.71,,,3.58,,,,,,,,,,,1.94,1.83,,,,,,,,, +39,1GZZB,40,GLN,,,,,,,,,,,,,,,,,,8.37,4.33,,2.08,1.93,,,,,,,,,,7.35,6.71,,,,,2.32,2.32,,,,,,,,, +40,1GZZB,41,THR,,,,,,,,,,,,,,,,,,7.93,4.29,4.2,,,,,,,,,,,,,,,,,,1.16,,,,,,,,,, +41,1GZZB,42,GLY,,,,,,,,,,,,,,,,,,8.34,4.055,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +42,1GZZB,43,ILE,,,,,,,,,,,,,,,,,,7.78,3.88,1.36,,,0.61,,,,,,,,,,,,,1.17,0.94,0.69,,,,,,,,,, +43,1GZZB,44,VAL,,,,,,,,,,,,,,,,,,7.77,3.58,1.91,,,,,,,,,,,,,,,0.81,,,0.71,,,,,,,,,, +44,1GZZB,45,ASP,,,,,,,,,,,,,,,,,,7.89,4.44,,3.01,2.81,,,,,,,,,,,,,,,,,,,,,,,,,, +45,1GZZB,46,GLU,,,,,,,,,,,,,,,,,,7.88,4.11,,2.05,2.05,,,,,,,,,,,,,,,,2.45,2.45,,,,,,,,, +46,1GZZB,47,CYS,,,,,,,,,,,,,,,,,,8.13,4.8,,3.2,3.0,,,,,,,,,,,,,,,,,,,,,,,,,, +47,1GZZB,48,CYS,,,,,,,,,,,,,,,,,,7.91,4.5,,3.19,2.7,,,,,,,,,,,,,,,,,,,,,,,,,, +48,1GZZB,49,PHE,,,,,,,,,,,,,,,,,,7.73,4.63,,3.32,3.02,7.21,7.21,,,,,,,,,,,,,,,,,,,,,,,, +49,1GZZB,50,ARG,,,,,,,,,,,,,,,,,,7.65,4.46,,1.9,1.81,,3.17,,,3.17,7.14,,,,,,,,,,1.6,1.6,,,,,,,,, +50,1GZZB,51,SER,,,,,,,,,,,,,,,,,,7.83,4.45,,3.76,3.76,,,,,,,,,,,,,,,,,,,,,,,,,, +51,1GZZB,52,CYS,,,,,,,,,,,,,,,,,,8.87,4.88,,3.28,3.14,,,,,,,,,,,,,,,,,,,,,,,,,, +52,1GZZB,53,ASP,,,,,,,,,,,,,,,,,,8.0,4.66,,2.93,2.8,,,,,,,,,,,,,,,,,,,,,,,,,, +53,1GZZB,54,LEU,,,,,,,,,,,,,,,,,,8.35,3.94,,1.58,1.58,0.92,0.84,,,,,,,,,,1.65,,,,,,,,,,,,,, +54,1GZZB,55,ARG,,,,,,,,,,,,,,,,,,7.98,3.95,,1.68,1.6,,3.18,,,3.18,7.31,,,,,,,,,,1.81,1.81,,,,,,,,, +55,1GZZB,56,ARG,,,,,,,,,,,,,,,,,,7.7,4.14,,1.98,1.92,,3.28,,,3.28,7.35,,,,,,,,,,1.74,1.74,,,,,,,,, +56,1GZZB,57,LEU,,,,,,,,,,,,,,,,,,7.8,4.1,,1.5,1.5,0.74,0.71,,,,,,,,,,1.72,,,,,,,,,,,,,, +57,1GZZB,58,GLU,,,,,,,,,,,,,,,,,,7.89,4.15,,2.06,2.06,,,,,,,,,,,,,,,,2.52,2.36,,,,,,,,, +58,1GZZB,59,MET,,,,,,,,,,,,,,,,,,7.54,4.16,,1.99,1.87,,,,,,1.87,,,,,,,,,,2.46,2.46,,,,,,,,, +59,1GZZB,60,TYR,,,,,,,,,,,,,,,,,,7.82,4.44,,3.43,2.88,7.26,7.26,,,,,6.69,6.69,,,,,,,,,,,,,,,,,, +60,1GZZB,61,CYS,,,,,,,,,,,,,,,,,,7.37,4.98,,3.16,2.8,,,,,,,,,,,,,,,,,,,,,,,,,, +61,1GZZB,62,ALA,,,,,,,,,,,,,,,,,,8.18,4.38,1.19,,,,,,,,,,,,,,,,,,,,,,,,,,,, +62,1GZZB,63,PRO,,,,,,,,,,,,,,,,,,,4.33,,2.22,2.22,,3.75,,,3.58,,,,,,,,,,,1.95,1.86,,,,,,,,, +63,1GZZB,64,LEU,,,,,,,,,,,,,,,,,,8.12,4.21,,1.53,1.53,0.86,0.82,,,,,,,,,,1.5,,,,,,,,,,,,,, +64,1GZZB,65,LYS,,,,,,,,,,,,,,,,,,8.13,4.56,,1.76,1.64,,1.65,,,1.65,,,2.97,2.97,,,,,,,1.4,1.4,,,,,,,,, +65,1GZZB,66,PRO,,,,,,,,,,,,,,,,,,,4.35,,2.21,2.21,,3.75,,,3.58,,,,,,,,,,,1.93,1.85,,,,,,,,, +66,1GZZB,67,ALA,,,,,,,,,,,,,,,,,,8.22,4.26,1.34,,,,,,,,,,,,,,,,,,,,,,,,,,,, +67,1GZZB,68,LYS,,,,,,,,,,,,,,,,,,8.1,4.3,,1.8,1.72,,1.64,,,1.64,,,2.97,2.97,,,,,,,1.39,1.39,,,,,,,,, +68,1GZZB,69,SER,,,,,,,,,,,,,,,,,,8.14,4.4,,3.9,3.83,,,,,,,,,,,,,,,,,,,,,,,,,, +69,1GZZB,70,ALA,,,,,,,,,,,,,,,,,,8.12,4.33,1.27,,,,,,,,,,,,,,,,,,,,,,,,,,,, diff --git a/train_model/test_targets/1H0JB.csv b/train_model/test_targets/1H0JB.csv index 5a6a769..832509e 100644 --- a/train_model/test_targets/1H0JB.csv +++ b/train_model/test_targets/1H0JB.csv @@ -1,61 +1,61 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1H0JB,LEU,1,,4.17,,54.49,, -1H0JB,LYS,2,8.64,5.48,,54.1,, -1H0JB,CYS,3,8.86,5.16,,51.72,, -1H0JB,ASN,4,9.68,5.08,,54.45,, -1H0JB,LYS,5,8.01,4.27,,55.06,, -1H0JB,LEU,6,8.34,3.68,,59.1,, -1H0JB,VAL,7,7.65,4.42,,59.71,, -1H0JB,PRO,8,,4.54,,65.59,, -1H0JB,LEU,9,6.62,3.96,,56.32,, -1H0JB,PHE,10,8.14,4.86,,55.69,, -1H0JB,TYR,11,8.21,5.44,,55.54,, -1H0JB,LYS,12,9.09,4.83,,53.78,, -1H0JB,THR,13,8.87,4.71,,62.95,, -1H0JB,CYS,14,9.18,5.0,,51.78,, -1H0JB,PRO,15,,4.63,,62.15,, -1H0JB,ALA,16,8.47,4.12,,53.7,, -1H0JB,GLY,17,8.8,,,44.81,, -1H0JB,LYS,18,7.59,4.29,,55.64,, -1H0JB,ASN,19,7.95,4.96,,52.94,, -1H0JB,LEU,20,8.22,4.85,,,, -1H0JB,CYS,21,9.05,6.13,,51.74,, -1H0JB,TYR,22,8.96,6.1,,56.06,, -1H0JB,LYS,23,9.08,4.95,,55.21,, -1H0JB,MET,24,8.46,5.23,,53.55,, -1H0JB,PHE,25,9.1,4.94,,55.8,, -1H0JB,MET,26,9.43,5.11,,53.61,, -1H0JB,VAL,27,8.15,3.55,,65.99,, -1H0JB,ALA,28,8.47,4.24,,53.95,, -1H0JB,THR,29,7.42,4.82,,57.79,, -1H0JB,PRO,30,,4.28,,64.54,, -1H0JB,LYS,31,8.31,4.11,,57.4,, -1H0JB,VAL,32,7.57,4.64,,59.09,, -1H0JB,PRO,33,,4.33,,62.97,, -1H0JB,VAL,34,8.87,4.31,,62.12,, -1H0JB,LYS,35,7.39,4.63,,56.13,, -1H0JB,ARG,36,8.36,4.42,,55.64,, -1H0JB,GLY,37,6.47,,,46.27,, -1H0JB,CYS,38,9.26,5.99,,55.99,, -1H0JB,ILE,39,9.94,4.46,,55.99,, -1H0JB,ASP,40,8.74,4.9,,54.48,, -1H0JB,VAL,41,7.74,4.02,,60.25,, -1H0JB,CYS,42,8.91,4.47,,54.74,, -1H0JB,PRO,43,,4.06,,61.93,, -1H0JB,LYS,44,8.03,4.2,,56.26,, -1H0JB,SER,45,8.58,4.78,,59.91,, -1H0JB,SER,46,9.44,5.0,,56.16,, -1H0JB,LEU,47,8.27,4.23,,57.26,, -1H0JB,LEU,48,8.08,4.54,,55.71,, -1H0JB,VAL,49,7.54,4.81,,60.69,, -1H0JB,LYS,50,8.73,4.81,,53.76,, -1H0JB,TYR,51,8.32,5.29,,57.02,, -1H0JB,VAL,52,8.95,4.56,,61.92,, -1H0JB,CYS,53,9.47,5.91,,54.84,, -1H0JB,CYS,54,9.17,5.12,,55.1,, -1H0JB,ASN,55,8.6,5.17,,52.92,, -1H0JB,THR,56,7.58,4.71,,59.94,, -1H0JB,ASP,57,8.23,4.86,,53.86,, -1H0JB,ARG,58,9.67,3.41,,57.96,, -1H0JB,CYS,59,7.57,4.47,,56.24,, -1H0JB,ASN,60,9.14,4.39,,54.57,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1H0JB,1,LEU,,52.26,,,,,,,,,,,,,,,,,4.175,,1.595,1.536,0.844,0.777,,,,,,,,,,1.58,,,,,,,,,,,,,, +1,1H0JB,2,LYS,,51.867,,,,,,,,,,,,,,,,8.638,5.483,,1.417,1.417,,,,,,,,2.864,2.864,,,,,,,1.255,1.255,,,,,,,,, +2,1H0JB,3,CYS,,49.495,,,,,,,,,,,,,,,,8.861,5.164,,2.867,2.47,,,,,,,,,,,,,,,,,,,,,,,,,, +3,1H0JB,4,ASN,,52.225,,,,,,,,,,,,,,,,9.676,5.077,,2.771,2.325,,,7.711,6.557,,,,,,,,,,,,,,,,,,,,,, +4,1H0JB,5,LYS,,52.828,,,,,,,,,,,,,,,,8.009,4.266,,1.62,1.62,,2.206,,,2.206,,,2.919,2.919,,,,,,,1.401,1.261,,,,,,,,, +5,1H0JB,6,LEU,,56.869,,,,,,,,,,,,,,,,8.338,3.677,,1.672,1.597,0.876,0.72,,,,,,,,,,1.828,,,,,,,,,,,,,, +6,1H0JB,7,VAL,,57.482,,,,,,,,,,,,,,,,7.654,4.422,2.276,,,,,,,,,,,,,,,1.053,,,1.053,,,,,,,,,, +7,1H0JB,8,PRO,,63.358,,,,,,,,,,,,,,,,,4.544,,2.173,1.984,,4.052,,,3.845,,,,,,,,,,,1.842,1.842,,,,,,,,, +8,1H0JB,9,LEU,,54.089,,,,,,,,,,,,,,,,6.625,3.959,,1.033,1.033,0.757,0.719,,,,,,,,,,1.333,,,,,,,,,,,,,, +9,1H0JB,10,PHE,,53.465,,,,,,,,,,,,,,,,8.139,4.858,,3.228,2.858,7.289,7.289,,,,,7.352,7.352,,,,,,,,,,,7.324,,,,,,, +10,1H0JB,11,TYR,,53.309,,,,,,,,,,,,,,,,8.206,5.443,,2.928,2.686,6.75,6.75,,,,,6.806,6.806,,,,,,,,,,,,,,,,,, +11,1H0JB,12,LYS,,51.549,,,,,,,,,,,,,,,,9.085,4.829,,1.707,1.707,,1.859,,,1.859,,,,,,,,,,,1.384,1.196,,,,,,,,, +12,1H0JB,13,THR,,60.72,,,,,,,,,,,,,,,,8.869,4.712,4.072,,,,,,,,,,,,,,,,,,1.277,,,,,,,,,, +13,1H0JB,14,CYS,,49.552,,,,,,,,,,,,,,,,9.179,4.995,,3.549,2.835,,,,,,,,,,,,,,,,,,,,,,,,,, +14,1H0JB,15,PRO,,59.919,,,,,,,,,,,,,,,,,4.635,,2.419,2.194,,3.458,,,4.106,,,,,,,,,,,1.982,1.903,,,,,,,,, +15,1H0JB,16,ALA,,51.467,,,,,,,,,,,,,,,,8.473,4.121,1.38,,,,,,,,,,,,,,,,,,,,,,,,,,,, +16,1H0JB,17,GLY,,42.586,,,,,,,,,,,,,,,,8.799,3.9735,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +17,1H0JB,18,LYS,,53.416,,,,,,,,,,,,,,,,7.589,4.288,,1.381,1.381,,1.919,,,1.919,,,2.958,2.958,,,,,,,1.06,1.06,,,,,,,,, +18,1H0JB,19,ASN,,50.709,,,,,,,,,,,,,,,,7.946,4.958,,3.029,2.647,,,7.522,6.986,,,,,,,,,,,,,,,,,,,,,, +19,1H0JB,20,LEU,,,,,,,,,,,,,,,,,,8.225,4.852,,1.712,1.527,0.88,0.736,,,,,,,,,,1.378,,,,,,,,,,,,,, +20,1H0JB,21,CYS,,49.516,,,,,,,,,,,,,,,,9.05,6.133,,3.054,2.982,,,,,,,,,,,,,,,,,,,,,,,,,, +21,1H0JB,22,TYR,,53.829,,,,,,,,,,,,,,,,8.96,6.099,,3.114,2.947,6.624,6.624,,,,,6.733,6.733,,,,,,,,,,,,,,,,,, +22,1H0JB,23,LYS,,52.981,,,,,,,,,,,,,,,,9.08,4.948,,1.71,1.71,,1.854,,,1.854,,,,,,,,,,,1.512,1.512,,,,,,,,, +23,1H0JB,24,MET,,51.324,,,,,,,,,,,,,,,,8.46,5.229,,1.798,1.621,,,,,,,,,,,,,,,,1.346,1.346,,,,,,,,, +24,1H0JB,25,PHE,,53.575,,,,,,,,,,,,,,,,9.095,4.943,,2.902,2.902,6.907,6.907,,,,,7.108,7.108,,,,,,,,,,,7.236,,,,,,, +25,1H0JB,26,MET,,51.379,,,,,,,,,,,,,,,,9.432,5.106,,2.273,2.134,,,,,,,,,,,,,,,,2.838,2.624,,,,,,,,, +26,1H0JB,27,VAL,,63.763,,,,,,,,,,,,,,,,8.149,3.546,1.942,,,,,,,,,,,,,,,0.981,,,0.903,,,,,,,,,, +27,1H0JB,28,ALA,,51.723,,,,,,,,,,,,,,,,8.47,4.238,1.491,,,,,,,,,,,,,,,,,,,,,,,,,,,, +28,1H0JB,29,THR,,55.557,,,,,,,,,,,,,,,,7.425,4.824,4.31,,,,,,,,,,,,,,,,,,1.199,,,,,,,,,, +29,1H0JB,30,PRO,,62.313,,,,,,,,,,,,,,,,,4.278,,2.043,2.043,,3.58,,,3.58,,,,,,,,,,,1.748,1.748,,,,,,,,, +30,1H0JB,31,LYS,,55.167,,,,,,,,,,,,,,,,8.306,4.11,,1.96,1.823,,1.429,,,1.335,,,,,,,,,,,1.638,1.638,,,,,,,,, +31,1H0JB,32,VAL,,56.863,,,,,,,,,,,,,,,,7.565,4.638,2.162,,,,,,,,,,,,,,,0.978,,,0.92,,,,,,,,,, +32,1H0JB,33,PRO,,60.743,,,,,,,,,,,,,,,,,4.331,,2.037,1.795,,3.934,,,3.836,,,,,,,,,,,1.673,1.673,,,,,,,,, +33,1H0JB,34,VAL,,59.892,,,,,,,,,,,,,,,,8.868,4.309,2.139,,,,,,,,,,,,,,,1.05,,,0.961,,,,,,,,,, +34,1H0JB,35,LYS,,53.902,,,,,,,,,,,,,,,,7.389,4.629,,1.716,1.578,,2.048,,,2.048,,,3.09,3.09,,,,,,,1.853,1.853,,,,,,,,, +35,1H0JB,36,ARG,,53.41,,,,,,,,,,,,,,,,8.364,4.423,,1.625,1.511,,3.142,,,2.884,8.416,,,,,,,,,,1.054,1.054,,,,,,,,, +36,1H0JB,37,GLY,,44.044,,,,,,,,,,,,,,,,6.466,4.086,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +37,1H0JB,38,CYS,,53.763,,,,,,,,,,,,,,,,9.26,5.987,,3.578,2.91,,,,,,,,,,,,,,,,,,,,,,,,,, +38,1H0JB,39,ILE,,53.763,,,,,,,,,,,,,,,,9.937,4.458,1.734,,,0.451,,,,,,,,,,,,,1.371,1.371,0.58,,,,,,,,,, +39,1H0JB,40,ASP,,52.253,,,,,,,,,,,,,,,,8.744,4.897,,2.793,2.793,,,,,,,,,,,,,,,,,,,,,,,,,, +40,1H0JB,41,VAL,,58.018,,,,,,,,,,,,,,,,7.737,4.018,1.732,,,,,,,,,,,,,,,0.765,,,0.765,,,,,,,,,, +41,1H0JB,42,CYS,,52.513,,,,,,,,,,,,,,,,8.912,4.466,,3.09,2.764,,,,,,,,,,,,,,,,,,,,,,,,,, +42,1H0JB,43,PRO,,59.698,,,,,,,,,,,,,,,,,4.059,,1.751,0.37,,3.931,,,2.493,,,,,,,,,,,1.247,0.561,,,,,,,,, +43,1H0JB,44,LYS,,54.034,,,,,,,,,,,,,,,,8.029,4.201,,1.727,1.727,,1.834,,,1.834,,,3.042,3.042,,,,,,,1.565,1.565,,,,,,,,, +44,1H0JB,45,SER,,57.682,,,,,,,,,,,,,,,,8.582,4.775,,4.41,4.032,,,,,,,,,,,,,,,,,,,,,,,,,, +45,1H0JB,46,SER,,53.928,,,,,,,,,,,,,,,,9.436,5.004,,4.472,3.974,,,,,,,,,,,,,,,,,,,,,,,,,, +46,1H0JB,47,LEU,,55.029,,,,,,,,,,,,,,,,8.269,4.232,,1.763,1.763,0.948,0.948,,,,,,,,,,1.639,,,,,,,,,,,,,, +47,1H0JB,48,LEU,,53.483,,,,,,,,,,,,,,,,8.084,4.545,,1.748,1.748,0.947,0.878,,,,,,,,,,1.657,,,,,,,,,,,,,, +48,1H0JB,49,VAL,,58.462,,,,,,,,,,,,,,,,7.538,4.81,1.9,,,,,,,,,,,,,,,0.882,,,0.763,,,,,,,,,, +49,1H0JB,50,LYS,,51.534,,,,,,,,,,,,,,,,8.729,4.813,,1.349,1.349,,1.664,,,1.664,,,2.923,2.842,,,,,,,1.225,1.148,,,,,,,,, +50,1H0JB,51,TYR,,54.788,,,,,,,,,,,,,,,,8.324,5.293,,2.831,2.635,6.733,6.733,,,,,6.465,6.465,,,,,,,,,,,,,,,,,, +51,1H0JB,52,VAL,,59.688,,,,,,,,,,,,,,,,8.953,4.556,2.092,,,,,,,,,,,,,,,1.149,,,1.069,,,,,,,,,, +52,1H0JB,53,CYS,,52.609,,,,,,,,,,,,,,,,9.471,5.912,,3.803,3.078,,,,,,,,,,,,,,,,,,,,,,,,,, +53,1H0JB,54,CYS,,52.872,,,,,,,,,,,,,,,,9.166,5.117,,3.65,3.44,,,,,,,,,,,,,,,,,,,,,,,,,, +54,1H0JB,55,ASN,,50.689,,,,,,,,,,,,,,,,8.595,5.167,,3.402,2.656,,,6.74,7.542,,,,,,,,,,,,,,,,,,,,,, +55,1H0JB,56,THR,,57.714,,,,,,,,,,,,,,,,7.584,4.706,,,,,,,,,,,,,,,,,,,1.204,,,,,,,,,, +56,1H0JB,57,ASP,,51.632,,,,,,,,,,,,,,,,8.228,4.856,,2.5,2.274,,,,,,,,,,,,,,,,,,,,,,,,,, +57,1H0JB,58,ARG,,55.729,,,,,,,,,,,,,,,,9.666,3.407,,1.781,1.372,,2.207,,,2.207,,,,,,,,,,,0.756,0.756,,,,,,,,, +58,1H0JB,59,CYS,,54.011,,,,,,,,,,,,,,,,7.572,4.473,,3.642,3.363,,,,,,,,,,,,,,,,,,,,,,,,,, +59,1H0JB,60,ASN,,52.342,,,,,,,,,,,,,,,,9.136,4.387,,2.732,2.357,,,7.485,7.642,,,,,,,,,,,,,,,,,,,,,, diff --git a/train_model/test_targets/1HB8B.csv b/train_model/test_targets/1HB8B.csv index 9d36ad1..6d8cbd3 100644 --- a/train_model/test_targets/1HB8B.csv +++ b/train_model/test_targets/1HB8B.csv @@ -1,87 +1,87 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1HB8B,SER,1,,4.1,,,, -1HB8B,GLN,2,,,,,, -1HB8B,ALA,3,8.56,4.29,,,, -1HB8B,GLU,4,8.04,4.07,,,, -1HB8B,PHE,5,8.4,4.26,,,, -1HB8B,ASP,6,8.9,4.27,,,, -1HB8B,LYS,7,7.77,4.17,,,, -1HB8B,ALA,8,8.06,4.33,,,, -1HB8B,ALA,9,8.41,4.82,,,, -1HB8B,GLU,10,7.43,4.3,,,, -1HB8B,GLU,11,8.51,3.95,,,, -1HB8B,VAL,12,8.15,3.65,,,, -1HB8B,LYS,13,7.1,3.99,,,, -1HB8B,HIS,14,7.97,4.75,,,, -1HB8B,LEU,15,6.91,4.71,,,, -1HB8B,LYS,16,8.47,3.95,,,, -1HB8B,THR,17,7.12,4.28,,,, -1HB8B,LYS,18,7.89,4.26,,,, -1HB8B,PRO,19,,3.88,,,, -1HB8B,ALA,20,8.19,4.36,,,, -1HB8B,ASP,21,9.12,4.32,,,, -1HB8B,GLU,22,9.58,4.14,,,, -1HB8B,GLU,23,7.08,4.21,,,, -1HB8B,MET,24,8.3,4.42,,,, -1HB8B,LEU,25,8.57,4.28,,,, -1HB8B,PHE,26,7.86,4.36,,,, -1HB8B,ILE,27,8.42,4.08,,,, -1HB8B,TYR,28,8.93,4.26,,,, -1HB8B,SER,29,8.46,3.32,,,, -1HB8B,HIS,30,8.19,3.85,,,, -1HB8B,TYR,31,8.68,3.67,,,, -1HB8B,LYS,32,7.65,3.2,,,, -1HB8B,GLN,33,7.94,4.12,,,, -1HB8B,ALA,34,7.61,3.99,,,, -1HB8B,THR,35,7.13,4.08,,,, -1HB8B,VAL,36,8.54,3.9,,,, -1HB8B,GLY,37,7.8,,,,, -1HB8B,ASP,38,8.15,4.47,,,, -1HB8B,ILE,39,8.24,2.26,,,, -1HB8B,ASN,40,6.67,4.77,,,, -1HB8B,THR,41,7.13,4.75,,,, -1HB8B,GLU,42,8.73,4.33,,,, -1HB8B,ARG,43,8.16,2.37,,,, -1HB8B,PRO,44,,4.33,,,, -1HB8B,GLY,45,8.33,,,,, -1HB8B,MET,46,8.11,3.97,,,, -1HB8B,LEU,47,8.2,4.16,,,, -1HB8B,ASP,48,7.53,4.77,,,, -1HB8B,PHE,49,7.73,4.17,,,, -1HB8B,LYS,50,8.84,4.14,,,, -1HB8B,GLY,51,8.2,,,,, -1HB8B,LYS,52,8.74,3.91,,,, -1HB8B,ALA,53,7.69,4.34,,,, -1HB8B,LYS,54,7.59,3.82,,,, -1HB8B,TRP,55,8.1,4.34,,,, -1HB8B,ASP,56,9.38,4.54,,,, -1HB8B,ALA,57,7.91,4.28,,,, -1HB8B,TRP,58,8.08,4.63,,,, -1HB8B,ASN,59,9.36,3.75,,,, -1HB8B,GLU,60,7.73,4.0,,,, -1HB8B,LEU,61,7.5,4.25,,,, -1HB8B,LYS,62,7.21,4.12,,,, -1HB8B,GLY,63,10.03,,,,, -1HB8B,THR,64,8.31,4.32,,,, -1HB8B,SER,65,9.9,4.36,,,, -1HB8B,LYS,66,8.93,3.9,,,, -1HB8B,GLU,67,8.82,3.95,,,, -1HB8B,ASP,68,8.02,4.54,,,, -1HB8B,ALA,69,8.53,4.29,,,, -1HB8B,MET,70,8.61,3.82,,,, -1HB8B,LYS,71,7.79,4.09,,,, -1HB8B,ALA,72,7.88,4.31,,,, -1HB8B,TYR,73,8.54,3.93,,,, -1HB8B,ILE,74,8.73,3.42,,,, -1HB8B,ASP,75,8.39,4.36,,,, -1HB8B,LYS,76,8.04,4.11,,,, -1HB8B,VAL,77,8.6,3.32,,,, -1HB8B,GLU,78,8.33,4.02,,,, -1HB8B,GLU,79,7.78,4.0,,,, -1HB8B,LEU,80,8.92,4.05,,,, -1HB8B,LYS,81,9.01,3.7,,,, -1HB8B,LYS,82,7.36,4.01,,,, -1HB8B,LYS,83,7.78,3.88,,,, -1HB8B,TYR,84,8.63,4.7,,,, -1HB8B,GLY,85,7.61,,,,, -1HB8B,ILE,86,7.61,4.38,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1HB8B,1,SER,,,,,,,,,,,,,,,,,,,4.099,,4.027,4.188,,,,,,,,,,,,,,,,,,,,,,,,,, +1,1HB8B,2,GLN,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,6.577,8.262,,,,,2.463,2.463,,,,,,,,, +2,1HB8B,3,ALA,,,,,,,,,,,,,,,,,,8.558,4.286,1.462,,,,,,,,,,,,,,,,,,,,,,,,,,,, +3,1HB8B,4,GLU,,,,,,,,,,,,,,,,,,8.042,4.067,,2.297,2.357,,,,,,,,,,,,,,,,,,,,,,,,,, +4,1HB8B,5,PHE,,,,,,,,,,,,,,,,,,8.401,4.26,,3.102,3.376,7.206,7.206,,,,,6.491,6.491,,,,,,,,,,,6.366,,,,,,, +5,1HB8B,6,ASP,,,,,,,,,,,,,,,,,,8.902,4.268,,2.762,2.679,,,,,,,,,,,,,,,,,,,,,,,,,, +6,1HB8B,7,LYS,,,,,,,,,,,,,,,,,,7.768,4.167,,1.906,2.006,,,,,,,,,,,,,,,,,,,,,,,,,, +7,1HB8B,8,ALA,,,,,,,,,,,,,,,,,,8.061,4.325,1.704,,,,,,,,,,,,,,,,,,,,,,,,,,,, +8,1HB8B,9,ALA,,,,,,,,,,,,,,,,,,8.409,4.816,1.215,,,,,,,,,,,,,,,,,,,,,,,,,,,, +9,1HB8B,10,GLU,,,,,,,,,,,,,,,,,,7.429,4.298,,2.199,2.199,,,,,,,,,,,,,,,,,,,,,,,,,, +10,1HB8B,11,GLU,,,,,,,,,,,,,,,,,,8.506,3.948,,1.699,2.276,,,,,,,,,,,,,,,,2.448,2.707,,,,,,,,, +11,1HB8B,12,VAL,,,,,,,,,,,,,,,,,,8.147,3.646,2.219,,,,,,,,,,,,,,,0.926,,,1.04,,,,,,,,,, +12,1HB8B,13,LYS,,,,,,,,,,,,,,,,,,7.103,3.992,,1.457,1.601,,,,,,,,,,,,,,,,,,,,,,,,,, +13,1HB8B,14,HIS,,,,,,,,,,,,,,,,,,7.971,4.745,,3.028,3.565,,7.358,,,,,8.154,,,,,,,,,,,,,,,,,,, +14,1HB8B,15,LEU,,,,,,,,,,,,,,,,,,6.914,4.706,,1.583,1.777,0.878,1.019,,,,,,,,,,2.094,,,,,,,,,,,,,, +15,1HB8B,16,LYS,,,,,,,,,,,,,,,,,,8.475,3.954,,1.933,1.933,,,,,,,,,,,,,,,,,,,,,,,,,, +16,1HB8B,17,THR,,,,,,,,,,,,,,,,,,7.122,4.283,3.803,,,,,,,,,,,,,,,,,,1.147,,,,,,,,,, +17,1HB8B,18,LYS,,,,,,,,,,,,,,,,,,7.889,4.263,,1.662,1.662,,,,,,,,,,,,,,,,,,,,,,,,,, +18,1HB8B,19,PRO,,,,,,,,,,,,,,,,,,,3.881,,1.683,2.353,,3.428,,,4.037,,,,,,,,,,,1.781,1.519,,,,,,,,, +19,1HB8B,20,ALA,,,,,,,,,,,,,,,,,,8.189,4.361,1.574,,,,,,,,,,,,,,,,,,,,,,,,,,,, +20,1HB8B,21,ASP,,,,,,,,,,,,,,,,,,9.12,4.32,,2.685,2.622,,,,,,,,,,,,,,,,,,,,,,,,,, +21,1HB8B,22,GLU,,,,,,,,,,,,,,,,,,9.583,4.136,,2.133,2.133,,,,,,,,,,,,,,,,2.42,2.42,,,,,,,,, +22,1HB8B,23,GLU,,,,,,,,,,,,,,,,,,7.085,4.214,,2.132,2.704,,,,,,,,,,,,,,,,1.847,1.847,,,,,,,,, +23,1HB8B,24,MET,,,,,,,,,,,,,,,,,,8.304,4.421,,2.261,2.23,,,,,,,,,,,,,,,,2.46,2.743,,,,,,,,, +24,1HB8B,25,LEU,,,,,,,,,,,,,,,,,,8.574,4.278,,1.562,2.052,0.871,0.993,,,,,,,,,,1.883,,,,,,,,,,,,,, +25,1HB8B,26,PHE,,,,,,,,,,,,,,,,,,7.863,4.356,,3.325,3.64,7.088,7.088,,,,,7.008,7.008,,,,,,,,,,,6.874,,,,,,, +26,1HB8B,27,ILE,,,,,,,,,,,,,,,,,,8.418,4.083,2.496,,,0.503,,,,,,,,,,,,,1.388,1.773,1.106,,,,,,,,,, +27,1HB8B,28,TYR,,,,,,,,,,,,,,,,,,8.927,4.26,,3.019,3.434,7.049,7.049,,,,,6.873,6.873,,,,,,,,,,,,,,,,,, +28,1HB8B,29,SER,,,,,,,,,,,,,,,,,,8.456,3.32,,3.7,4.001,,,,,,,,,,,,5.011,,,,,,,,,,,,,, +29,1HB8B,30,HIS,,,,,,,,,,,,,,,,,,8.189,3.85,,3.163,3.422,,6.888,,,,,,,,,,,,,,,,,,,,,,,, +30,1HB8B,31,TYR,,,,,,,,,,,,,,,,,,8.675,3.673,,3.059,3.47,6.523,6.523,,,,,6.575,6.575,,,,,,,,,,,,,,,,,, +31,1HB8B,32,LYS,,,,,,,,,,,,,,,,,,7.652,3.201,,0.661,0.143,,0.792,,,1.128,,,2.476,2.476,,,,,,,0.045,0.538,,,,,,,,, +32,1HB8B,33,GLN,,,,,,,,,,,,,,,,,,7.943,4.121,,1.42,1.42,,,,,,,,,,,,,,,,2.376,2.376,,,,,,,,, +33,1HB8B,34,ALA,,,,,,,,,,,,,,,,,,7.607,3.989,0.85,,,,,,,,,,,,,,,,,,,,,,,,,,,, +34,1HB8B,35,THR,,,,,,,,,,,,,,,,,,7.128,4.084,3.898,,,,,,,,,,,,,,,4.459,,,0.721,,,,,,,,,, +35,1HB8B,36,VAL,,,,,,,,,,,,,,,,,,8.543,3.901,2.203,,,,,,,,,,,,,,,0.997,,,1.06,,,,,,,,,, +36,1HB8B,37,GLY,,,,,,,,,,,,,,,,,,7.797,4.1625,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +37,1HB8B,38,ASP,,,,,,,,,,,,,,,,,,8.15,4.468,,2.508,2.469,,,,,,,,,,,,,,,,,,,,,,,,,, +38,1HB8B,39,ILE,,,,,,,,,,,,,,,,,,8.236,2.264,-0.567,,,-0.806,,,,,,,,,,,,,0.516,0.063,0.377,,,,,,,,,, +39,1HB8B,40,ASN,,,,,,,,,,,,,,,,,,6.671,4.767,,2.581,3.119,,,6.471,7.552,,,,,,,,,,,,,,,,,,,,,, +40,1HB8B,41,THR,,,,,,,,,,,,,,,,,,7.128,4.745,4.509,,,,,,,,,,,,,,,,,,1.404,,,,,,,,,, +41,1HB8B,42,GLU,,,,,,,,,,,,,,,,,,8.731,4.331,,1.831,1.882,,,,,,,,,,,,,,,,2.263,2.263,,,,,,,,, +42,1HB8B,43,ARG,,,,,,,,,,,,,,,,,,8.163,2.37,,0.154,0.902,,2.605,,,2.833,,,,,,,,,,,0.62,1.269,,,,,,,,, +43,1HB8B,44,PRO,,,,,,,,,,,,,,,,,,,4.329,,1.807,2.528,,2.891,,,3.652,,,,,,,,,,,1.858,1.623,,,,,,,,, +44,1HB8B,45,GLY,,,,,,,,,,,,,,,,,,8.329,3.879,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +45,1HB8B,46,MET,,,,,,,,,,,,,,,,,,8.106,3.968,,2.079,2.009,,,,,,,,,,,,,,,,2.574,2.574,,,,,,,,, +46,1HB8B,47,LEU,,,,,,,,,,,,,,,,,,8.2,4.156,,1.622,1.622,0.896,0.932,,,,,,,,,,1.597,,,,,,,,,,,,,, +47,1HB8B,48,ASP,,,,,,,,,,,,,,,,,,7.527,4.771,,2.407,2.998,,,,,,,,,,,,,,,,,,,,,,,,,, +48,1HB8B,49,PHE,,,,,,,,,,,,,,,,,,7.734,4.175,,3.126,3.255,7.34,7.34,,,,,7.476,7.476,,,,,,,,,,,7.402,,,,,,, +49,1HB8B,50,LYS,,,,,,,,,,,,,,,,,,8.838,4.139,,1.789,1.789,,,,,,,,,,,,,,,,,,,,,,,,,, +50,1HB8B,51,GLY,,,,,,,,,,,,,,,,,,8.198,3.8805,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +51,1HB8B,52,LYS,,,,,,,,,,,,,,,,,,8.736,3.907,,1.332,1.857,,,,,,,,,,,,,,,,,,,,,,,,,, +52,1HB8B,53,ALA,,,,,,,,,,,,,,,,,,7.693,4.34,1.575,,,,,,,,,,,,,,,,,,,,,,,,,,,, +53,1HB8B,54,LYS,,,,,,,,,,,,,,,,,,7.595,3.822,,1.668,1.668,,0.995,,,1.169,,,,,,,,,,,0.632,1.536,,,,,,,,, +54,1HB8B,55,TRP,,,,,,,,,,,,,,,,,,8.101,4.343,,3.297,3.519,7.087,,,,,,9.218,,8.033,,,,,,,,,7.008,,7.367,7.134,,,,, +55,1HB8B,56,ASP,,,,,,,,,,,,,,,,,,9.381,4.537,,2.869,2.961,,,,,,,,,,,,,,,,,,,,,,,,,, +56,1HB8B,57,ALA,,,,,,,,,,,,,,,,,,7.907,4.275,1.731,,,,,,,,,,,,,,,,,,,,,,,,,,,, +57,1HB8B,58,TRP,,,,,,,,,,,,,,,,,,8.078,4.63,,3.043,3.589,7.514,,,,,,9.936,,7.592,,,,,,,,,7.181,,7.095,7.146,,,,, +58,1HB8B,59,ASN,,,,,,,,,,,,,,,,,,9.358,3.749,,1.448,2.567,,,6.623,7.835,,,,,,,,,,,,,,,,,,,,,, +59,1HB8B,60,GLU,,,,,,,,,,,,,,,,,,7.729,4.004,,2.159,2.159,,,,,,,,,,,,,,,,,,,,,,,,,, +60,1HB8B,61,LEU,,,,,,,,,,,,,,,,,,7.495,4.253,,1.2,2.001,0.004,0.523,,,,,,,,,,1.76,,,,,,,,,,,,,, +61,1HB8B,62,LYS,,,,,,,,,,,,,,,,,,7.211,4.12,,1.62,1.849,,,,,,,,,,,,,,,,1.309,1.309,,,,,,,,, +62,1HB8B,63,GLY,,,,,,,,,,,,,,,,,,10.032,4.0885,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +63,1HB8B,64,THR,,,,,,,,,,,,,,,,,,8.311,4.324,4.055,,,,,,,,,,,,,,,5.896,,,1.484,,,,,,,,,, +64,1HB8B,65,SER,,,,,,,,,,,,,,,,,,9.9,4.357,,4.173,4.379,,,,,,,,,,,,,,,,,,,,,,,,,, +65,1HB8B,66,LYS,,,,,,,,,,,,,,,,,,8.934,3.905,,1.78,1.78,,,,,,,,,,,,,,,,,,,,,,,,,, +66,1HB8B,67,GLU,,,,,,,,,,,,,,,,,,8.818,3.947,,1.968,2.054,,,,,,,,,,,,,,,,2.444,2.444,,,,,,,,, +67,1HB8B,68,ASP,,,,,,,,,,,,,,,,,,8.021,4.54,,2.658,2.863,,,,,,,,,,,,,,,,,,,,,,,,,, +68,1HB8B,69,ALA,,,,,,,,,,,,,,,,,,8.534,4.295,1.427,,,,,,,,,,,,,,,,,,,,,,,,,,,, +69,1HB8B,70,MET,,,,,,,,,,,,,,,,,,8.611,3.823,,2.175,1.885,,,,,,,,,,,,,,,,1.401,2.429,,,,,,,,, +70,1HB8B,71,LYS,,,,,,,,,,,,,,,,,,7.787,4.087,,2.03,2.03,,,,,,,,,,,,,,,,1.611,1.611,,,,,,,,, +71,1HB8B,72,ALA,,,,,,,,,,,,,,,,,,7.876,4.308,1.613,,,,,,,,,,,,,,,,,,,,,,,,,,,, +72,1HB8B,73,TYR,,,,,,,,,,,,,,,,,,8.538,3.932,,3.166,3.785,7.025,7.025,,,,,6.772,6.772,,,,,,,,,,,,,,,,,, +73,1HB8B,74,ILE,,,,,,,,,,,,,,,,,,8.726,3.418,2.023,,,,,,,,,,,,,,,,,,1.08,,,,,,,,,, +74,1HB8B,75,ASP,,,,,,,,,,,,,,,,,,8.386,4.362,,2.634,2.768,,,,,,,,,,,,,,,,,,,,,,,,,, +75,1HB8B,76,LYS,,,,,,,,,,,,,,,,,,8.041,4.108,,1.887,1.887,,,,,,,,,,,,,,,,,,,,,,,,,, +76,1HB8B,77,VAL,,,,,,,,,,,,,,,,,,8.603,3.32,2.177,,,,,,,,,,,,,,,0.589,,,1.008,,,,,,,,,, +77,1HB8B,78,GLU,,,,,,,,,,,,,,,,,,8.331,4.018,,2.135,2.213,,,,,,,,,,,,,,,,2.471,2.471,,,,,,,,, +78,1HB8B,79,GLU,,,,,,,,,,,,,,,,,,7.78,4.0,,2.288,2.317,,,,,,,,,,,,,,,,1.989,1.989,,,,,,,,, +79,1HB8B,80,LEU,,,,,,,,,,,,,,,,,,8.924,4.054,,2.109,2.109,0.774,0.887,,,,,,,,,,2.169,,,,,,,,,,,,,, +80,1HB8B,81,LYS,,,,,,,,,,,,,,,,,,9.013,3.696,,1.878,1.878,,,,,,,,,,,,,,,,1.252,1.252,,,,,,,,, +81,1HB8B,82,LYS,,,,,,,,,,,,,,,,,,7.361,4.009,,1.422,1.885,,,,,,,,,,,,,,,,,,,,,,,,,, +82,1HB8B,83,LYS,,,,,,,,,,,,,,,,,,7.784,3.882,,1.19,1.455,,,,,,,,,,,,,,,,0.298,1.012,,,,,,,,, +83,1HB8B,84,TYR,,,,,,,,,,,,,,,,,,8.629,4.704,,2.926,3.407,7.133,7.133,,,,,6.875,6.875,,,,,,,,,,,,,,,,,, +84,1HB8B,85,GLY,,,,,,,,,,,,,,,,,,7.606,4.1754999999999995,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +85,1HB8B,86,ILE,,,,,,,,,,,,,,,,,,7.608,4.375,1.776,,,0.882,,,,,,,,,,,,,1.156,1.516,0.856,,,,,,,,,, diff --git a/train_model/test_targets/1HC9A.csv b/train_model/test_targets/1HC9A.csv index 652e130..1d61d3b 100644 --- a/train_model/test_targets/1HC9A.csv +++ b/train_model/test_targets/1HC9A.csv @@ -1,75 +1,75 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1HC9A,ILE,1,,4.153333333333333,,,, -1HC9A,VAL,2,8.12,4.965,,,, -1HC9A,CYS,3,8.7725,5.0649999999999995,,,, -1HC9A,HIS,4,9.16,5.1075,,,, -1HC9A,THR,5,9.0425,5.18,,,, -1HC9A,THR,6,8.1875,4.6825,,,, -1HC9A,ALA,7,9.225000000000001,4.3675,,,, -1HC9A,THR,8,7.085,4.532500000000001,,,, -1HC9A,SER,9,8.3475,4.65,,,, -1HC9A,PRO,10,,4.925,,,, -1HC9A,ILE,11,8.51,4.0625,,,, -1HC9A,SER,12,7.715,4.9225,,,, -1HC9A,ALA,13,8.2625,5.135,,,, -1HC9A,VAL,14,8.8525,4.66,,,, -1HC9A,THR,15,8.495000000000001,4.4375,,,, -1HC9A,CYS,16,8.875,4.8575,,,, -1HC9A,PRO,17,,4.7,,,, -1HC9A,PRO,18,,4.340000000000001,,,, -1HC9A,GLY,19,8.7675,,,,, -1HC9A,GLU,20,7.842499999999999,4.2775,,,, -1HC9A,ASN,21,7.8925,4.9675,,,, -1HC9A,LEU,22,8.307500000000001,4.9975000000000005,,,, -1HC9A,CYS,23,8.765,5.945,,,, -1HC9A,TYR,24,9.02,5.9825,,,, -1HC9A,ARG,25,9.052500000000002,5.2475,,,, -1HC9A,LYS,26,9.863333333333332,5.8025,,,, -1HC9A,MET,27,9.212499999999999,6.1025,,,, -1HC9A,TRP,28,8.4425,5.22,,,, -1HC9A,CYS,29,9.4,5.1925,,,, -1HC9A,ASP,30,,,,,, -1HC9A,VAL,31,,,,,, -1HC9A,PHE,32,8.4375,4.8,,,, -1HC9A,CYS,33,7.886666666666666,4.555,,,, -1HC9A,SER,34,8.58,4.422499999999999,,,, -1HC9A,SER,35,7.73,4.6975,,,, -1HC9A,ARG,36,8.36,4.5075,,,, -1HC9A,GLY,37,7.655000000000001,,,,, -1HC9A,LYS,38,8.567499999999999,4.199999999999999,,,, -1HC9A,VAL,39,8.59,3.6,,,, -1HC9A,VAL,40,7.765000000000001,4.6675,,,, -1HC9A,GLU,41,9.3825,4.9975000000000005,,,, -1HC9A,LEU,42,8.795,5.09,,,, -1HC9A,GLY,43,6.72,,,,, -1HC9A,CYS,44,8.465,5.5874999999999995,,,, -1HC9A,ALA,45,9.350000000000001,4.5649999999999995,,,, -1HC9A,ALA,46,8.774999999999999,4.842499999999999,,,, -1HC9A,THR,47,7.4125,4.3275,,,, -1HC9A,CYS,48,9.02,4.555,,,, -1HC9A,PRO,49,,4.1325,,,, -1HC9A,SER,50,8.0475,4.197500000000001,,,, -1HC9A,LYS,51,8.3025,4.385,,,, -1HC9A,LYS,52,8.5325,4.525,,,, -1HC9A,PRO,53,,4.1875,,,, -1HC9A,TYR,54,7.13,4.62,,,, -1HC9A,GLU,55,7.665,5.0874999999999995,,,, -1HC9A,GLU,56,8.8475,4.7775,,,, -1HC9A,VAL,57,8.585,5.324999999999999,,,, -1HC9A,THR,58,9.085,4.7675,,,, -1HC9A,CYS,59,9.1725,5.6275,,,, -1HC9A,CYS,60,9.227500000000001,5.125,,,, -1HC9A,SER,61,8.887500000000001,4.95,,,, -1HC9A,THR,62,7.52,4.7625,,,, -1HC9A,ASP,63,8.303333333333335,4.773333333333333,,,, -1HC9A,LYS,64,9.976666666666667,3.1574999999999998,,,, -1HC9A,CYS,65,7.645,4.5475,,,, -1HC9A,ASN,66,8.975,4.9725,,,, -1HC9A,PRO,67,,3.6875,,,, -1HC9A,HIS,68,8.467500000000001,4.1125,,,, -1HC9A,PRO,69,,4.4425,,,, -1HC9A,LYS,70,10.415,4.416666666666667,,,, -1HC9A,GLN,71,8.229999999999999,4.276666666666666,,,, -1HC9A,ARG,72,8.236666666666666,4.596666666666667,,,, -1HC9A,PRO,73,,4.445,,,, -1HC9A,GLY,74,7.826666666666667,,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1HC9A,1,ILE,,,,,,,,,,,,,,,,,,,4.17,1.87,,,0.71,,,,,,,,,,,,,1.55,1.15,0.87,,,,,,,,,, +1,1HC9A,2,VAL,,,,,,,,,,,,,,,,,,8.1,4.95,1.57,,,,,,,,,,,,,,,0.85,,,0.57,,,,,,,,,, +2,1HC9A,3,CYS,,,,,,,,,,,,,,,,,,8.76,5.07,,2.97,2.4,,,,,,,,,,,,,,,,,,,,,,,,,, +3,1HC9A,4,HIS,,,,,,,,,,,,,,,,,,9.18,5.12,,2.67,2.95,,6.51,,,,,8.14,,,,,,,,,,,,,,,,,,, +4,1HC9A,5,THR,,,,,,,,,,,,,,,,,,9.03,5.16,3.99,,,,,,,,,,,,,,,,,,1.28,,,,,,,,,, +5,1HC9A,6,THR,,,,,,,,,,,,,,,,,,8.22,4.73,5.02,,,,,,,,,,,,,,,,,,1.4,,,,,,,,,, +6,1HC9A,7,ALA,,,,,,,,,,,,,,,,,,9.21,4.32,1.52,,,,,,,,,,,,,,,,,,,,,,,,,,,, +7,1HC9A,8,THR,,,,,,,,,,,,,,,,,,7.06,4.5,4.28,,,,,,,,,,,,,,,,,,1.04,,,,,,,,,, +8,1HC9A,9,SER,,,,,,,,,,,,,,,,,,8.25,4.58,,3.67,3.78,,,,,,,,,,,,,,,,,,,,,,,,,, +9,1HC9A,10,PRO,,,,,,,,,,,,,,,,,,,4.87,,2.14,2.5,,3.58,,,3.58,,,,,,,,,,,1.81,1.81,,,,,,,,, +10,1HC9A,11,ILE,,,,,,,,,,,,,,,,,,8.42,4.12,1.69,,,0.88,,,,,,,,,,,,,1.18,1.87,1.0,,,,,,,,,, +11,1HC9A,12,SER,,,,,,,,,,,,,,,,,,7.74,4.92,,3.78,3.9,,,,,,,,,,,,,,,,,,,,,,,,,, +12,1HC9A,13,ALA,,,,,,,,,,,,,,,,,,8.29,5.12,0.92,,,,,,,,,,,,,,,,,,,,,,,,,,,, +13,1HC9A,14,VAL,,,,,,,,,,,,,,,,,,8.79,4.66,2.07,,,,,,,,,,,,,,,0.83,,,0.86,,,,,,,,,, +14,1HC9A,15,THR,,,,,,,,,,,,,,,,,,8.49,4.42,3.99,,,,,,,,,,,,,,,,,,1.22,,,,,,,,,, +15,1HC9A,16,CYS,,,,,,,,,,,,,,,,,,8.87,4.85,,3.01,3.25,,,,,,,,,,,,,,,,,,,,,,,,,, +16,1HC9A,17,PRO,,,,,,,,,,,,,,,,,,,4.72,,1.75,2.43,,3.49,,,3.98,,,,,,,,,,,1.88,1.88,,,,,,,,, +17,1HC9A,18,PRO,,,,,,,,,,,,,,,,,,,4.32,,1.87,2.31,,3.58,,,3.87,,,,,,,,,,,1.99,2.12,,,,,,,,, +18,1HC9A,19,GLY,,,,,,,,,,,,,,,,,,8.77,3.96,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +19,1HC9A,20,GLU,,,,,,,,,,,,,,,,,,7.8,4.31,,2.19,2.32,,,,,,,,,,,,,,,,2.03,2.03,,,,,,,,, +20,1HC9A,21,ASN,,,,,,,,,,,,,,,,,,8.0,4.95,,2.65,3.0,,,6.96,7.44,,,,,,,,,,,,,,,,,,,,,, +21,1HC9A,22,LEU,,,,,,,,,,,,,,,,,,8.25,4.99,,1.45,1.69,0.7,0.77,,,,,,,,,,1.57,,,,,,,,,,,,,, +22,1HC9A,23,CYS,,,,,,,,,,,,,,,,,,8.77,5.93,,2.86,3.22,,,,,,,,,,,,,,,,,,,,,,,,,, +23,1HC9A,24,TYR,,,,,,,,,,,,,,,,,,8.99,5.97,,2.65,3.0,6.65,6.65,,,,,6.74,6.74,,,,,,,,,,,,,,,,,, +24,1HC9A,25,ARG,,,,,,,,,,,,,,,,,,9.05,5.24,,1.93,1.93,,3.01,,,3.01,7.16,,,,,,,,,,1.36,1.5,,,,,,,,, +25,1HC9A,26,LYS,,,,,,,,,,,,,,,,,,9.76,5.74,,1.91,2.09,,,,,,,,2.55,2.57,,,,,,,,,,,,,,,,, +26,1HC9A,27,MET,,,,,,,,,,,,,,,,,,9.17,6.0,,2.02,2.48,,,,,,1.97,,,,,,,,,,1.94,1.94,,,,,,,,, +27,1HC9A,28,TRP,,,,,,,,,,,,,,,,,,8.63,5.23,,3.43,3.63,7.04,,,,,,10.42,,7.51,,,,,,,,,6.87,,7.22,7.22,,,,, +28,1HC9A,29,CYS,,,,,,,,,,,,,,,,,,9.26,5.1,,3.05,3.37,,,,,,,,,,,,,,,,,,,,,,,,,, +29,1HC9A,30,ASP,,,,,,,,,,,,,,,,,,8.35,4.84,,2.73,3.17,,,,,,,,,,,,,,,,,,,,,,,,,, +30,1HC9A,31,ALA,,,,,,,,,,,,,,,,,,8.23,4.03,1.08,,,,,,,,,,,,,,,,,,,,,,,,,,,, +31,1HC9A,32,PHE,,,,,,,,,,,,,,,,,,8.27,4.78,,2.95,3.39,7.23,7.23,,,,,7.36,7.36,,,,,,,,,,,7.3,,,,,,, +32,1HC9A,33,CYS,,,,,,,,,,,,,,,,,,7.79,4.13,,3.19,3.54,,,,,,,,,,,,,,,,,,,,,,,,,, +33,1HC9A,34,SER,,,,,,,,,,,,,,,,,,8.87,4.29,,3.95,4.02,,,,,,,,,,,,,,,,,,,,,,,,,, +34,1HC9A,35,SER,,,,,,,,,,,,,,,,,,7.76,4.65,,3.9,3.96,,,,,,,,,,,,,,,,,,,,,,,,,, +35,1HC9A,36,ARG,,,,,,,,,,,,,,,,,,8.33,4.54,,1.88,1.95,,3.09,,,3.09,7.05,,,,,,,,,,1.65,1.78,,,,,,,,, +36,1HC9A,37,GLY,,,,,,,,,,,,,,,,,,7.71,4.109999999999999,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +37,1HC9A,38,LYS,,,,,,,,,,,,,,,,,,8.16,4.2,,1.48,1.61,,1.25,,,1.25,,,2.97,2.97,,,,,,,1.25,1.25,,,,,,,,, +38,1HC9A,39,VAL,,,,,,,,,,,,,,,,,,8.55,3.66,0.52,,,,,,,,,,,,,,,0.48,,,0.58,,,,,,,,,, +39,1HC9A,40,VAL,,,,,,,,,,,,,,,,,,7.7,4.78,1.77,,,,,,,,,,,,,,,0.58,,,0.61,,,,,,,,,, +40,1HC9A,41,GLU,,,,,,,,,,,,,,,,,,9.38,4.98,,2.25,2.29,,,,,,,,,,,,,,,,,,,,,,,,,, +41,1HC9A,42,LEU,,,,,,,,,,,,,,,,,,8.76,5.07,,1.52,1.52,0.86,0.92,,,,,,,,,,1.52,,,,,,,,,,,,,, +42,1HC9A,43,GLY,,,,,,,,,,,,,,,,,,6.67,4.145,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +43,1HC9A,44,CYS,,,,,,,,,,,,,,,,,,8.45,5.57,,3.0,3.22,,,,,,,,,,,,,,,,,,,,,,,,,, +44,1HC9A,45,ALA,,,,,,,,,,,,,,,,,,9.39,4.58,1.4,,,,,,,,,,,,,,,,,,,,,,,,,,,, +45,1HC9A,46,ALA,,,,,,,,,,,,,,,,,,8.77,4.84,1.52,,,,,,,,,,,,,,,,,,,,,,,,,,,, +46,1HC9A,47,THR,,,,,,,,,,,,,,,,,,7.4,4.33,3.96,,,,,,,,,,,,,,,,,,1.12,,,,,,,,,, +47,1HC9A,48,CYS,,,,,,,,,,,,,,,,,,9.0,4.55,,2.91,2.91,,,,,,,,,,,,,,,,,,,,,,,,,, +48,1HC9A,49,PRO,,,,,,,,,,,,,,,,,,,4.15,,1.55,2.1,,3.18,,,3.18,,,,,,,,,,,1.03,1.38,,,,,,,,, +49,1HC9A,50,SER,,,,,,,,,,,,,,,,,,8.01,4.19,,3.75,3.8,,,,,,,,,,,,,,,,,,,,,,,,,, +50,1HC9A,51,LYS,,,,,,,,,,,,,,,,,,8.3,4.32,,1.75,1.95,,,,,,,,3.11,3.11,,,,,,,,,,,,,,,,, +51,1HC9A,52,LYS,,,,,,,,,,,,,,,,,,8.2,4.56,,0.99,0.99,,1.48,,,1.6,,,2.88,2.88,,,,,,,1.31,1.36,,,,,,,,, +52,1HC9A,53,PRO,,,,,,,,,,,,,,,,,,,4.17,,1.74,2.19,,,,,,,,,,,,,,,,,,,,,,,,,, +53,1HC9A,54,TYR,,,,,,,,,,,,,,,,,,7.29,4.55,,3.17,3.44,7.1,7.1,,,,,6.74,6.74,,,,,,,,,,,,,,,,,, +54,1HC9A,55,GLU,,,,,,,,,,,,,,,,,,7.68,5.11,,2.0,2.0,,,,,,,,,,,,,,,,1.89,2.0,,,,,,,,, +55,1HC9A,56,GLU,,,,,,,,,,,,,,,,,,8.82,4.76,,2.3,2.34,,,,,,,,,,,,,,,,2.0,2.0,,,,,,,,, +56,1HC9A,57,VAL,,,,,,,,,,,,,,,,,,8.57,5.32,1.87,,,,,,,,,,,,,,,0.88,,,0.94,,,,,,,,,, +57,1HC9A,58,THR,,,,,,,,,,,,,,,,,,9.03,4.76,3.99,,,,,,,,,,,,,,,,,,1.22,,,,,,,,,, +58,1HC9A,59,CYS,,,,,,,,,,,,,,,,,,9.16,5.62,,3.02,3.72,,,,,,,,,,,,,,,,,,,,,,,,,, +59,1HC9A,60,CYS,,,,,,,,,,,,,,,,,,9.19,5.12,,3.41,3.59,,,,,,,,,,,,,,,,,,,,,,,,,, +60,1HC9A,61,SER,,,,,,,,,,,,,,,,,,8.87,4.94,,3.8,4.19,,,,,,,,,,,,,,,,,,,,,,,,,, +61,1HC9A,62,THR,,,,,,,,,,,,,,,,,,7.51,4.75,4.27,,,,,,,,,,,,,,,,,,1.21,,,,,,,,,, +62,1HC9A,63,ASP,,,,,,,,,,,,,,,,,,8.33,4.75,,2.34,2.34,,,,,,,,,,,,,,,,,,,,,,,,,, +63,1HC9A,64,LYS,,,,,,,,,,,,,,,,,,9.93,3.14,,0.36,1.01,,1.49,,,1.53,,,2.65,2.75,,,,,,,1.52,1.95,,,,,,,,, +64,1HC9A,65,CYS,,,,,,,,,,,,,,,,,,7.64,4.53,,3.5,3.75,,,,,,,,,,,,,,,,,,,,,,,,,, +65,1HC9A,66,ASN,,,,,,,,,,,,,,,,,,8.92,4.97,,2.54,2.54,,,7.53,7.82,,,,,,,,,,,,,,,,,,,,,, +66,1HC9A,67,PRO,,,,,,,,,,,,,,,,,,,3.77,,1.76,2.11,,3.57,,,3.57,,,,,,,,,,,1.67,1.84,,,,,,,,, +67,1HC9A,68,HIS,,,,,,,,,,,,,,,,,,8.49,4.21,,2.86,3.0,,6.99,,,,,8.5,,,,,,,,,,,,,,,,,,, +68,1HC9A,69,PRO,,,,,,,,,,,,,,,,,,,4.42,,2.25,2.25,,2.86,,,3.51,,,,,,,,,,,1.87,1.87,,,,,,,,, +69,1HC9A,70,LYS,,,,,,,,,,,,,,,,,,9.02,4.31,,1.77,1.85,,1.7,,,1.7,,,3.0,3.0,,,,,,,1.45,1.45,,,,,,,,, +70,1HC9A,71,ARG,,,,,,,,,,,,,,,,,,8.29,4.63,,1.75,1.87,,3.21,,,3.21,7.16,,,,,,,,,,1.46,1.68,,,,,,,,, +71,1HC9A,72,GLN,,,,,,,,,,,,,,,,,,8.37,4.32,,2.04,2.32,,,,,,,,,,,,,,,,1.97,1.97,,,,,,,,, +72,1HC9A,73,PRO,,,,,,,,,,,,,,,,,,,4.43,,2.28,2.28,,3.67,,,3.78,,,,,,,,,,,2.0,2.0,,,,,,,,, +73,1HC9A,74,GLY,,,,,,,,,,,,,,,,,,7.95,3.8,,,,,,,,,,,,,,,,,,,,,,,,,,,,, diff --git a/train_model/test_targets/1HC9B.csv b/train_model/test_targets/1HC9B.csv index 6047b34..a09daee 100644 --- a/train_model/test_targets/1HC9B.csv +++ b/train_model/test_targets/1HC9B.csv @@ -1,75 +1,75 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1HC9B,ILE,1,,4.2,,65.72,, -1HC9B,VAL,2,,5.0,,60.33,, -1HC9B,CYS,3,,5.07,,51.7,, -1HC9B,HIS,4,,5.18,,52.98,, -1HC9B,THR,5,,5.19,,58.25,, -1HC9B,THR,6,,4.42,,56.17,, -1HC9B,ALA,7,,4.34,,54.12,, -1HC9B,THR,8,,4.51,,58.97,, -1HC9B,SER,9,,4.61,,54.36,, -1HC9B,PRO,10,,4.88,,63.27,, -1HC9B,ILE,11,,4.16,,63.74,, -1HC9B,SER,12,,4.93,,57.12,, -1HC9B,ALA,13,,5.19,,50.5,, -1HC9B,VAL,14,,4.68,,58.79,, -1HC9B,THR,15,,4.46,,63.51,, -1HC9B,CYS,16,,4.86,,53.33,, -1HC9B,PRO,17,,4.73,,62.2,, -1HC9B,PRO,18,,4.3,,64.22,, -1HC9B,GLY,19,,,,44.94,, -1HC9B,GLU,20,,4.25,,44.95,, -1HC9B,ASN,21,,4.99,,53.11,, -1HC9B,LEU,22,,5.01,,54.73,, -1HC9B,CYS,23,,5.98,,51.92,, -1HC9B,TYR,24,,6.0,,56.01,, -1HC9B,ARG,25,,5.24,,54.92,, -1HC9B,LYS,26,,5.86,,54.68,, -1HC9B,MET,27,,6.12,,54.45,, -1HC9B,TRP,28,,5.26,,57.43,, -1HC9B,CYS,29,,5.12,,52.44,, -1HC9B,ASP,30,,4.89,,52.61,, -1HC9B,ALA,31,,4.05,,54.45,, -1HC9B,PHE,32,,4.85,,57.19,, -1HC9B,CYS,33,,4.13,,56.2,, -1HC9B,SER,34,,4.29,,60.98,, -1HC9B,SER,35,,4.69,,58.98,, -1HC9B,ARG,36,,4.59,,56.48,, -1HC9B,GLY,37,,,,44.03,, -1HC9B,LYS,38,,4.18,,59.84,, -1HC9B,VAL,39,,3.59,,62.98,, -1HC9B,VAL,40,,4.7,,60.73,, -1HC9B,GLU,41,,5.02,,53.9,, -1HC9B,LEU,42,,5.07,,57.74,, -1HC9B,GLY,43,,,,46.87,, -1HC9B,CYS,44,,5.62,,56.24,, -1HC9B,ALA,45,,4.57,,52.28,, -1HC9B,ALA,46,,4.86,,57.27,, -1HC9B,THR,47,,4.33,,59.56,, -1HC9B,CYS,48,,4.55,,53.4,, -1HC9B,PRO,49,,4.09,,58.11,, -1HC9B,SER,50,,4.2,,58.22,, -1HC9B,LYS,51,,4.42,,55.81,, -1HC9B,LYS,52,,4.5,,54.58,, -1HC9B,PRO,53,,4.2,,58.22,, -1HC9B,TYR,54,,4.67,,56.66,, -1HC9B,GLU,55,,5.09,,55.1,, -1HC9B,GLU,56,,4.78,,55.38,, -1HC9B,VAL,57,,5.38,,61.34,, -1HC9B,THR,58,,4.77,,61.24,, -1HC9B,CYS,59,,5.65,,54.66,, -1HC9B,CYS,60,,5.14,,54.93,, -1HC9B,SER,61,,4.96,,58.12,, -1HC9B,THR,62,,4.77,,60.09,, -1HC9B,ASP,63,,4.82,,55.86,, -1HC9B,LYS,64,,3.2,,58.58,, -1HC9B,CYS,65,,4.56,,57.38,, -1HC9B,ASN,66,,4.97,,52.06,, -1HC9B,PRO,67,,3.67,,64.52,, -1HC9B,HIS,68,,4.1,,56.12,, -1HC9B,PRO,69,,4.34,,64.49,, -1HC9B,LYS,70,,4.41,,56.17,, -1HC9B,GLN,71,,4.26,,56.02,, -1HC9B,ARG,72,,4.62,,54.1,, -1HC9B,PRO,73,,4.46,,63.51,, -1HC9B,GLY,74,,,,46.17,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1HC9B,1,ILE,,65.733,,,,,,,,,,,,,,,,,4.196,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +1,1HC9B,2,VAL,,60.347,,,,,,,,,,,,,,,,,4.997,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +2,1HC9B,3,CYS,,51.712,,,,,,,,,,,,,,,,,5.07,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +3,1HC9B,4,HIS,,52.996,,,,,,,,,,,,,,,,,5.176,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +4,1HC9B,5,THR,,58.268,,,,,,,,,,,,,,,,,5.193,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +5,1HC9B,6,THR,,56.186,,,,,,,,,,,,,,,,,4.417,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +6,1HC9B,7,ALA,,54.134,,,,,,,,,,,,,,,,,4.339,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +7,1HC9B,8,THR,,58.982,,,,,,,,,,,,,,,,,4.513,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +8,1HC9B,9,SER,,54.371,,,,,,,,,,,,,,,,,4.607,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +9,1HC9B,10,PRO,,63.282,,,,,,,,,,,,,,,,,4.884,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +10,1HC9B,11,ILE,,63.76,,,,,,,,,,,,,,,,,4.158,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +11,1HC9B,12,SER,,57.139,,,,,,,,,,,,,,,,,4.929,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +12,1HC9B,13,ALA,,50.516,,,,,,,,,,,,,,,,,5.189,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +13,1HC9B,14,VAL,,58.81,,,,,,,,,,,,,,,,,4.677,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +14,1HC9B,15,THR,,63.526,,,,,,,,,,,,,,,,,4.462,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +15,1HC9B,16,CYS,,53.344,,,,,,,,,,,,,,,,,4.861,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +16,1HC9B,17,PRO,,62.22,,,,,,,,,,,,,,,,,4.726,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +17,1HC9B,18,PRO,,64.235,,,,,,,,,,,,,,,,,4.296,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +18,1HC9B,19,GLY,,44.96,,,,,,,,,,,,,,,,,3.9745,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +19,1HC9B,20,GLU,,44.963,,,,,,,,,,,,,,,,,4.254,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +20,1HC9B,21,ASN,,53.123,,,,,,,,,,,,,,,,,4.985,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +21,1HC9B,22,LEU,,54.746,,,,,,,,,,,,,,,,,5.013,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +22,1HC9B,23,CYS,,51.932,,,,,,,,,,,,,,,,,5.979,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +23,1HC9B,24,TYR,,56.021,,,,,,,,,,,,,,,,,6.005,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +24,1HC9B,25,ARG,,54.938,,,,,,,,,,,,,,,,,5.244,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +25,1HC9B,26,LYS,,54.699,,,,,,,,,,,,,,,,,5.864,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +26,1HC9B,27,MET,,54.465,,,,,,,,,,,,,,,,,6.119,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +27,1HC9B,28,TRP,,57.448,,,,,,,,,,,,,,,,,5.257,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +28,1HC9B,29,CYS,,52.457,,,,,,,,,,,,,,,,,5.12,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +29,1HC9B,30,ASP,,52.627,,,,,,,,,,,,,,,,,4.895,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +30,1HC9B,31,ALA,,54.461,,,,,,,,,,,,,,,,,4.055,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +31,1HC9B,32,PHE,,57.203,,,,,,,,,,,,,,,,,4.852,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +32,1HC9B,33,CYS,,56.214,,,,,,,,,,,,,,,,,4.132,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +33,1HC9B,34,SER,,60.992,,,,,,,,,,,,,,,,,4.288,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +34,1HC9B,35,SER,,58.997,,,,,,,,,,,,,,,,,4.69,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +35,1HC9B,36,ARG,,56.498,,,,,,,,,,,,,,,,,4.59,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +36,1HC9B,37,GLY,,44.05,,,,,,,,,,,,,,,,,4.1495,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +37,1HC9B,38,LYS,,59.855,,,,,,,,,,,,,,,,,4.181,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +38,1HC9B,39,VAL,,62.992,,,,,,,,,,,,,,,,,3.587,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +39,1HC9B,40,VAL,,60.744,,,,,,,,,,,,,,,,,4.704,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +40,1HC9B,41,GLU,,53.913,,,,,,,,,,,,,,,,,5.022,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +41,1HC9B,42,LEU,,57.752,,,,,,,,,,,,,,,,,5.065,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +42,1HC9B,43,GLY,,46.883,,,,,,,,,,,,,,,,,4.185,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +43,1HC9B,44,CYS,,56.257,,,,,,,,,,,,,,,,,5.624,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +44,1HC9B,45,ALA,,52.292,,,,,,,,,,,,,,,,,4.565,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +45,1HC9B,46,ALA,,57.282,,,,,,,,,,,,,,,,,4.864,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +46,1HC9B,47,THR,,59.579,,,,,,,,,,,,,,,,,4.33,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +47,1HC9B,48,CYS,,53.416,,,,,,,,,,,,,,,,,4.552,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +48,1HC9B,49,PRO,,58.124,,,,,,,,,,,,,,,,,4.092,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +49,1HC9B,50,SER,,58.239,,,,,,,,,,,,,,,,,4.204,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +50,1HC9B,51,LYS,,55.821,,,,,,,,,,,,,,,,,4.417,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +51,1HC9B,52,LYS,,54.592,,,,,,,,,,,,,,,,,4.5,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +52,1HC9B,53,PRO,,58.239,,,,,,,,,,,,,,,,,4.204,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +53,1HC9B,54,TYR,,56.68,,,,,,,,,,,,,,,,,4.671,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +54,1HC9B,55,GLU,,55.12,,,,,,,,,,,,,,,,,5.09,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +55,1HC9B,56,GLU,,55.392,,,,,,,,,,,,,,,,,4.776,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +56,1HC9B,57,VAL,,61.358,,,,,,,,,,,,,,,,,5.375,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +57,1HC9B,58,THR,,61.259,,,,,,,,,,,,,,,,,4.767,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +58,1HC9B,59,CYS,,54.68,,,,,,,,,,,,,,,,,5.65,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +59,1HC9B,60,CYS,,54.949,,,,,,,,,,,,,,,,,5.136,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +60,1HC9B,61,SER,,58.136,,,,,,,,,,,,,,,,,4.958,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +61,1HC9B,62,THR,,60.105,,,,,,,,,,,,,,,,,4.772,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +62,1HC9B,63,ASP,,55.876,,,,,,,,,,,,,,,,,4.819,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +63,1HC9B,64,LYS,,58.594,,,,,,,,,,,,,,,,,3.202,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +64,1HC9B,65,CYS,,57.393,,,,,,,,,,,,,,,,,4.564,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +65,1HC9B,66,ASN,,52.078,,,,,,,,,,,,,,,,,4.969,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +66,1HC9B,67,PRO,,64.534,,,,,,,,,,,,,,,,,3.674,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +67,1HC9B,68,HIS,,56.134,,,,,,,,,,,,,,,,,4.103,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +68,1HC9B,69,PRO,,64.508,,,,,,,,,,,,,,,,,4.338,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +69,1HC9B,70,LYS,,56.186,,,,,,,,,,,,,,,,,4.41,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +70,1HC9B,71,GLN,,56.031,,,,,,,,,,,,,,,,,4.258,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +71,1HC9B,72,ARG,,54.112,,,,,,,,,,,,,,,,,4.623,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +72,1HC9B,73,PRO,,63.526,,,,,,,,,,,,,,,,,4.458,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +73,1HC9B,74,GLY,,46.185,,,,,,,,,,,,,,,,,3.771,,,,,,,,,,,,,,,,,,,,,,,,,,,,, diff --git a/train_model/test_targets/1HFZC.csv b/train_model/test_targets/1HFZC.csv index 183dee9..12dd938 100644 --- a/train_model/test_targets/1HFZC.csv +++ b/train_model/test_targets/1HFZC.csv @@ -1,122 +1,116 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1HFZC,GLU,1,9.02,4.37,,,,125.93 -1HFZC,GLN,2,8.51,4.5649999999999995,,,,121.88 -1HFZC,LEU,3,8.3,4.54,,,,123.875 -1HFZC,THR,4,8.114999999999998,4.63,,,,108.63 -1HFZC,LYS,5,8.84,3.665,,,,120.05000000000001 -1HFZC,CYS,6,8.59,4.625,,,,112.855 -1HFZC,GLU,7,7.74,4.07,,,,121.65 -1HFZC,VAL,8,8.205,3.09,,,,120.61 -1HFZC,PHE,9,8.015,3.56,,,,117.54499999999999 -1HFZC,ARG,10,7.285,4.09,,,,114.6 -1HFZC,GLU,11,8.57,4.07,,,,117.30000000000001 -1HFZC,LEU,12,7.890000000000001,4.18,,,,116.57499999999999 -1HFZC,LYS,13,6.93,3.86,,,,118.965 -1HFZC,ASP,14,9.305,4.5,,,,118.53 -1HFZC,LEU,15,8.344999999999999,4.09,,,,116.89500000000001 -1HFZC,LYS,16,7.734999999999999,3.62,,,,122.045 -1HFZC,GLY,17,8.665,,,,,118.19999999999999 -1HFZC,TYR,18,8.3,4.135,,,,126.845 -1HFZC,GLY,19,8.93,,,,,117.905 -1HFZC,GLY,20,8.01,,,,,116.16499999999999 -1HFZC,VAL,21,7.085,3.73,,,,122.455 -1HFZC,SER,22,8.14,4.585,,,,121.99 -1HFZC,LEU,23,9.645,,,,,119.82 -1HFZC,PRO,24,,,,,, -1HFZC,GLU,25,7.03,3.75,,,,112.435 -1HFZC,TRP,26,8.190000000000001,4.545,,,,123.30000000000001 -1HFZC,VAL,27,8.89,3.47,,,,123.41499999999999 -1HFZC,CYS,28,7.59,,,,,120.08 -1HFZC,THR,29,8.405000000000001,,,,,117.48 -1HFZC,THR,30,8.805,3.8,,,,113.87 -1HFZC,PHE,31,7.74,,,,,125.13499999999999 -1HFZC,HIS,32,7.515000000000001,4.050000000000001,,,,116.4 -1HFZC,THR,33,7.845,4.135,,,,115.685 -1HFZC,SER,34,8.2,4.5649999999999995,,,,110.685 -1HFZC,GLY,35,7.975,,,,,116.11 -1HFZC,TYR,36,7.02,3.88,,,,105.56 -1HFZC,ASP,37,7.1850000000000005,4.82,,,,118.435 -1HFZC,THR,38,,,,,, -1HFZC,GLN,39,,,,,, -1HFZC,ALA,40,,,,,, -1HFZC,ILE,41,8.075,4.220000000000001,,,,121.065 -1HFZC,VAL,42,8.54,4.220000000000001,,,,128.035 -1HFZC,GLN,43,8.815000000000001,4.779999999999999,,,,126.76 -1HFZC,ASN,44,8.8,4.97,,,,123.95 -1HFZC,ASN,45,9.04,,,,,118.96 -1HFZC,ASP,46,8.594999999999999,4.6,,,,117.515 -1HFZC,SER,47,7.8100000000000005,4.895,,,,113.23 -1HFZC,THR,48,8.55,4.99,,,,118.495 -1HFZC,GLU,49,8.85,4.63,,,,124.53999999999999 -1HFZC,TYR,50,8.415,4.16,,,,117.39500000000001 -1HFZC,GLY,51,9.535,,,,,111.21000000000001 -1HFZC,LEU,52,10.295,4.03,,,,123.465 -1HFZC,PHE,53,9.15,4.46,,,,109.655 -1HFZC,GLN,54,8.06,3.64,,,,116.695 -1HFZC,ILE,55,8.21,3.64,,,,124.375 -1HFZC,ASN,56,7.48,5.890000000000001,,,,125.285 -1HFZC,ASN,57,8.465,5.33,,,,118.045 -1HFZC,LYS,58,8.835,4.33,,,,119.45 -1HFZC,ILE,59,7.705,4.24,,,,111.795 -1HFZC,TRP,60,6.515000000000001,4.54,,,,118.02 -1HFZC,CYS,61,8.105,5.83,,,,112.31 -1HFZC,LYS,62,,,,,, -1HFZC,ASP,63,7.81,4.8,,,,120.25 -1HFZC,ASP,64,,,,,, -1HFZC,GLN,65,,,,,, -1HFZC,ASN,66,8.83,5.01,,,,124.12 -1HFZC,PRO,67,,,,,, -1HFZC,HIS,68,7.744999999999999,3.34,,,,115.53999999999999 -1HFZC,SER,69,7.0,4.37,,,,112.86 -1HFZC,SER,70,8.135,4.11,,,,121.805 -1HFZC,ASN,71,8.015,3.6,,,,116.71000000000001 -1HFZC,ILE,72,8.84,3.58,,,,120.05000000000001 -1HFZC,CYS,73,9.585,4.220000000000001,,,,113.075 -1HFZC,ASN,74,8.05,4.135,,,,120.905 -1HFZC,ILE,75,9.32,4.285,,,,120.775 -1HFZC,SER,76,7.825,4.949999999999999,,,,119.985 -1HFZC,CYS,77,8.495000000000001,4.949999999999999,,,,123.94 -1HFZC,ASP,78,8.13,3.965,,,,114.39 -1HFZC,LYS,79,7.665,4.01,,,,120.795 -1HFZC,PHE,80,8.17,5.57,,,,121.15 -1HFZC,LEU,81,6.96,5.74,,,,113.22 -1HFZC,ASP,82,7.45,4.8,,,,118.24 -1HFZC,ASP,83,8.17,4.5,,,,114.7 -1HFZC,ASP,84,7.744999999999999,4.89,,,,118.025 -1HFZC,LEU,85,9.135,4.63,,,,128.72 -1HFZC,THR,86,8.42,3.665,,,,114.98500000000001 -1HFZC,ASP,87,8.1,4.24,,,,120.12 -1HFZC,ASP,88,9.94,3.855,,,,122.34 -1HFZC,ILE,89,8.52,2.79,,,,116.68 -1HFZC,VAL,90,7.565,3.3,,,,119.195 -1HFZC,CYS,91,7.665,4.67,,,,117.06 -1HFZC,VAL,92,8.760000000000002,3.0700000000000003,,,,121.455 -1HFZC,LYS,93,7.805,3.47,,,,116.94999999999999 -1HFZC,LYS,94,7.085,4.09,,,,117.495 -1HFZC,ILE,95,8.094999999999999,3.02,,,,121.50999999999999 -1HFZC,LEU,96,9.155000000000001,3.77,,,,121.31 -1HFZC,ASP,97,8.495000000000001,4.390000000000001,,,,117.99000000000001 -1HFZC,LYS,98,7.96,4.48,,,,118.00999999999999 -1HFZC,VAL,99,8.94,4.48,,,,114.38499999999999 -1HFZC,GLY,100,8.215,,,,,109.89 -1HFZC,ILE,101,8.33,4.35,,,,117.09 -1HFZC,ASN,102,8.285,4.54,,,,116.075 -1HFZC,TYR,103,7.550000000000001,3.79,,,,119.99 -1HFZC,TRP,104,8.23,4.33,,,,117.33 -1HFZC,LEU,105,,,,,, -1HFZC,ALA,106,8.715,4.03,,,,115.74000000000001 -1HFZC,HIS,107,7.785,4.03,,,, -1HFZC,LYS,108,8.56,,,,,118.26 -1HFZC,ALA,109,,,,,, -1HFZC,LEU,110,7.765000000000001,4.5649999999999995,,,,113.68 -1HFZC,CYS,111,7.38,5.08,,,,116.695 -1HFZC,SER,112,8.120000000000001,4.46,,,,110.78 -1HFZC,GLU,113,7.755,4.52,,,,118.18 -1HFZC,LYS,114,8.83,4.09,,,,118.2 -1HFZC,LEU,115,8.555,4.52,,,,119.24000000000001 -1HFZC,ASP,116,8.405000000000001,4.18,,,,117.48 -1HFZC,GLN,117,8.1,4.01,,,,115.63 -1HFZC,TRP,118,7.845000000000001,4.54,,,,121.255 -1HFZC,LEU,119,6.97,4.24,,,,115.0 -1HFZC,CYS,120,7.05,4.24,,,,118.425 -1HFZC,GLU,121,8.86,4.24,,,,124.98 +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1HFZC,3,GLN,,,,,,,,,,,,,,,,,,8.48,4.54,,,,,,,,,,,,,,,,,,,,,,,,,121.91,,,, +1,1HFZC,4,LEU,,,,,,,,,,,,,,,,,,8.28,4.54,,,,,,,,,,,,,,,,,,,,,,,,,123.8,,,, +2,1HFZC,5,THR,,,,,,,,,,,,,,,,,,8.19,4.63,,,,,,,,,,,,,,,,,,,,,,,,,109.04,,,, +3,1HFZC,6,LYS,,,,,,,,,,,,,,,,,,8.85,3.69,,,,,,,,,,,,,,,,,,,,,,,,,120.38,,,, +4,1HFZC,7,CYS,,,,,,,,,,,,,,,,,,8.58,4.63,,,,,,,,,,,,,,,,,,,,,,,,,113.21,,,, +5,1HFZC,8,GLU,,,,,,,,,,,,,,,,,,7.75,4.07,,,,,,,,,,,,,,,,,,,,,,,,,121.8,,,, +6,1HFZC,9,VAL,,,,,,,,,,,,,,,,,,8.21,3.09,,,,,,,,,,,,,,,,,,,,,,,,,120.79,,,, +7,1HFZC,10,PHE,,,,,,,,,,,,,,,,,,8.04,3.56,,,,,,,,,,,,,,,,,,,,,,,,,117.83,,,, +8,1HFZC,11,ARG,,,,,,,,,,,,,,,,,,7.3,4.11,,,,,,,,,,,,,,,,,,,,,,,,,114.74,,,, +9,1HFZC,12,GLU,,,,,,,,,,,,,,,,,,8.55,4.07,,,,,,,,,,,,,,,,,,,,,,,,,117.65,,,, +10,1HFZC,13,LEU,,,,,,,,,,,,,,,,,,7.88,4.2,,,,,,,,,,,,,,,,,,,,,,,,,116.33,,,, +11,1HFZC,14,LYS,,,,,,,,,,,,,,,,,,6.94,3.86,,,,,,,,,,,,,,,,,,,,,,,,,119.43,,,, +12,1HFZC,15,ASP,,,,,,,,,,,,,,,,,,9.3,4.5,,,,,,,,,,,,,,,,,,,,,,,,,118.66,,,, +13,1HFZC,16,LEU,,,,,,,,,,,,,,,,,,8.36,4.11,,,,,,,,,,,,,,,,,,,,,,,,,116.98,,,, +14,1HFZC,17,LYS,,,,,,,,,,,,,,,,,,7.76,3.64,,,,,,,,,,,,,,,,,,,,,,,,,122.35,,,, +15,1HFZC,18,GLY,,,,,,,,,,,,,,,,,,8.67,3.835,,,,,,,,,,,,,,,,,,,,,,,,,118.42,,,, +16,1HFZC,19,TYR,,,,,,,,,,,,,,,,,,8.37,4.16,,,,,,,,,,,,,,,,,,,,,,,,,127.24,,,, +17,1HFZC,20,GLY,,,,,,,,,,,,,,,,,,8.92,,,,,,,,,,,,,,,,,,,,,,,,,,117.87,,,, +18,1HFZC,21,GLY,,,,,,,,,,,,,,,,,,8.04,3.875,,,,,,,,,,,,,,,,,,,,,,,,,105.18,,,, +19,1HFZC,22,VAL,,,,,,,,,,,,,,,,,,7.11,3.73,,,,,,,,,,,,,,,,,,,,,,,,,122.79,,,, +20,1HFZC,23,SER,,,,,,,,,,,,,,,,,,8.16,4.63,,,,,,,,,,,,,,,,,,,,,,,,,122.55,,,, +21,1HFZC,24,LEU,,,,,,,,,,,,,,,,,,9.65,,,,,,,,,,,,,,,,,,,,,,,,,,120.05,,,, +22,1HFZC,26,GLU,,,,,,,,,,,,,,,,,,7.03,3.77,,,,,,,,,,,,,,,,,,,,,,,,,112.73,,,, +23,1HFZC,27,TRP,,,,,,,,,,,,,,,,,,8.22,4.59,,,,,,,,,,,,,,,,,,,,,,,,,123.46,,,, +24,1HFZC,28,VAL,,,,,,,,,,,,,,,,,,8.91,3.47,,,,,,,,,,,,,,,,,,,,,,,,,123.49,,,, +25,1HFZC,29,CYS,,,,,,,,,,,,,,,,,,7.61,,,,,,,,,,,,,,,,,,,,,,,,,,120.4,,,, +26,1HFZC,30,THR,,,,,,,,,,,,,,,,,,8.4,,,,,,,,,,,,,,,,,,,,,,,,,,117.79,,,, +27,1HFZC,31,THR,,,,,,,,,,,,,,,,,,8.81,,,,,,,,,,,,,,,,,,,,,,,,,,114.21,,,, +28,1HFZC,32,PHE,,,,,,,,,,,,,,,,,,7.76,,,,,,,,,,,,,,,,,,,,,,,,,,125.43,,,, +29,1HFZC,33,HIS,,,,,,,,,,,,,,,,,,7.55,4.07,,,,,,,,,,,,,,,,,,,,,,,,,116.79,,,, +30,1HFZC,34,THR,,,,,,,,,,,,,,,,,,7.85,4.16,,,,,,,,,,,,,,,,,,,,,,,,,116.07,,,, +31,1HFZC,35,SER,,,,,,,,,,,,,,,,,,8.24,4.59,,,,,,,,,,,,,,,,,,,,,,,,,111.1,,,, +32,1HFZC,36,GLY,,,,,,,,,,,,,,,,,,7.99,3.365,,,,,,,,,,,,,,,,,,,,,,,,,116.43,,,, +33,1HFZC,37,TYR,,,,,,,,,,,,,,,,,,7.02,3.9,,,,,,,,,,,,,,,,,,,,,,,,,105.87,,,, +34,1HFZC,38,ASP,,,,,,,,,,,,,,,,,,7.19,4.84,,,,,,,,,,,,,,,,,,,,,,,,,118.64,,,, +35,1HFZC,39,THR,,,,,,,,,,,,,,,,,,7.76,3.98,,,,,,,,,,,,,,,,,,,,,,,,,115.27,,,, +36,1HFZC,40,GLU,,,,,,,,,,,,,,,,,,8.26,4.59,,,,,,,,,,,,,,,,,,,,,,,,,115.68,,,, +37,1HFZC,41,ALA,,,,,,,,,,,,,,,,,,6.88,3.94,,,,,,,,,,,,,,,,,,,,,,,,,122.59,,,, +38,1HFZC,42,ILE,,,,,,,,,,,,,,,,,,8.06,4.24,,,,,,,,,,,,,,,,,,,,,,,,,121.61,,,, +39,1HFZC,43,VAL,,,,,,,,,,,,,,,,,,8.63,4.24,,,,,,,,,,,,,,,,,,,,,,,,,128.43,,,, +40,1HFZC,44,GLN,,,,,,,,,,,,,,,,,,8.83,4.76,,,,,,,,,,,,,,,,,,,,,,,,,127.27,,,, +41,1HFZC,45,ASN,,,,,,,,,,,,,,,,,,8.83,5.01,,,,,,,,,,,,,,,,,,,,,,,,,124.35,,,, +42,1HFZC,47,ASP,,,,,,,,,,,,,,,,,,8.62,,,,,,,,,,,,,,,,,,,,,,,,,,117.79,,,, +43,1HFZC,48,SER,,,,,,,,,,,,,,,,,,7.82,4.89,,,,,,,,,,,,,,,,,,,,,,,,,113.52,,,, +44,1HFZC,49,THR,,,,,,,,,,,,,,,,,,8.58,5.01,,,,,,,,,,,,,,,,,,,,,,,,,118.62,,,, +45,1HFZC,50,GLU,,,,,,,,,,,,,,,,,,8.87,4.63,,,,,,,,,,,,,,,,,,,,,,,,,124.83,,,, +46,1HFZC,51,TYR,,,,,,,,,,,,,,,,,,8.42,,,,,,,,,,,,,,,,,,,,,,,,,,117.62,,,, +47,1HFZC,52,GLY,,,,,,,,,,,,,,,,,,9.56,,,,,,,,,,,,,,,,,,,,,,,,,,110.81,,,, +48,1HFZC,53,LEU,,,,,,,,,,,,,,,,,,10.44,,,,,,,,,,,,,,,,,,,,,,,,,,123.65,,,, +49,1HFZC,54,PHE,,,,,,,,,,,,,,,,,,9.56,,,,,,,,,,,,,,,,,,,,,,,,,,110.81,,,, +50,1HFZC,55,GLN,,,,,,,,,,,,,,,,,,8.07,3.64,,,,,,,,,,,,,,,,,,,,,,,,,116.84,,,, +51,1HFZC,56,ILE,,,,,,,,,,,,,,,,,,8.22,3.64,,,,,,,,,,,,,,,,,,,,,,,,,125.03,,,, +52,1HFZC,57,ASN,,,,,,,,,,,,,,,,,,7.47,5.87,,,,,,,,,,,,,,,,,,,,,,,,,125.47,,,, +53,1HFZC,58,ASN,,,,,,,,,,,,,,,,,,8.48,5.35,,,,,,,,,,,,,,,,,,,,,,,,,118.42,,,, +54,1HFZC,59,LYS,,,,,,,,,,,,,,,,,,8.84,4.33,,,,,,,,,,,,,,,,,,,,,,,,,119.76,,,, +55,1HFZC,60,ILE,,,,,,,,,,,,,,,,,,7.74,4.24,,,,,,,,,,,,,,,,,,,,,,,,,112.29,,,, +56,1HFZC,61,TRP,,,,,,,,,,,,,,,,,,6.53,4.54,,,,,,,,,,,,,,,,,,,,,,,,,118.3,,,, +57,1HFZC,62,CYS,,,,,,,,,,,,,,,,,,8.18,5.87,,,,,,,,,,,,,,,,,,,,,,,,,112.81,,,, +58,1HFZC,63,LYS,,,,,,,,,,,,,,,,,,8.29,4.97,,,,,,,,,,,,,,,,,,,,,,,,,122.78,,,, +59,1HFZC,64,ASN,,,,,,,,,,,,,,,,,,8.67,,,,,,,,,,,,,,,,,,,,,,,,,,128.31,,,, +60,1HFZC,65,ASP,,,,,,,,,,,,,,,,,,8.21,4.37,,,,,,,,,,,,,,,,,,,,,,,,,114.65,,,, +61,1HFZC,66,GLN,,,,,,,,,,,,,,,,,,7.98,4.16,,,,,,,,,,,,,,,,,,,,,,,,,119.03,,,, +62,1HFZC,67,ASP,,,,,,,,,,,,,,,,,,7.88,5.36,,,,,,,,,,,,,,,,,,,,,,,,,113.63,,,, +63,1HFZC,69,HIS,,,,,,,,,,,,,,,,,,7.72,3.34,,,,,,,,,,,,,,,,,,,,,,,,,115.95,,,, +64,1HFZC,70,SER,,,,,,,,,,,,,,,,,,6.99,4.37,,,,,,,,,,,,,,,,,,,,,,,,,113.09,,,, +65,1HFZC,71,SER,,,,,,,,,,,,,,,,,,8.15,,,,,,,,,,,,,,,,,,,,,,,,,,122.07,,,, +66,1HFZC,72,ASN,,,,,,,,,,,,,,,,,,8.02,3.6,,,,,,,,,,,,,,,,,,,,,,,,,116.96,,,, +67,1HFZC,73,ILE,,,,,,,,,,,,,,,,,,8.85,3.6,,,,,,,,,,,,,,,,,,,,,,,,,120.38,,,, +68,1HFZC,74,CYS,,,,,,,,,,,,,,,,,,9.62,4.24,,,,,,,,,,,,,,,,,,,,,,,,,113.38,,,, +69,1HFZC,75,ASN,,,,,,,,,,,,,,,,,,8.08,4.16,,,,,,,,,,,,,,,,,,,,,,,,,121.12,,,, +70,1HFZC,76,ILE,,,,,,,,,,,,,,,,,,9.32,4.33,,,,,,,,,,,,,,,,,,,,,,,,,120.78,,,, +71,1HFZC,77,SER,,,,,,,,,,,,,,,,,,7.86,4.97,,,,,,,,,,,,,,,,,,,,,,,,,120.55,,,, +72,1HFZC,78,CYS,,,,,,,,,,,,,,,,,,8.58,4.97,,,,,,,,,,,,,,,,,,,,,,,,,124.74,,,, +73,1HFZC,79,ASP,,,,,,,,,,,,,,,,,,8.13,3.99,,,,,,,,,,,,,,,,,,,,,,,,,113.83,,,, +74,1HFZC,80,LYS,,,,,,,,,,,,,,,,,,7.75,3.99,,,,,,,,,,,,,,,,,,,,,,,,,121.38,,,, +75,1HFZC,81,PHE,,,,,,,,,,,,,,,,,,7.56,5.31,,,,,,,,,,,,,,,,,,,,,,,,,116.34,,,, +76,1HFZC,82,LYS,,,,,,,,,,,,,,,,,,7.2,,,,,,,,,,,,,,,,,,,,,,,,,,114.5,,,, +77,1HFZC,83,ASP,,,,,,,,,,,,,,,,,,7.81,4.8,,,,,,,,,,,,,,,,,,,,,,,,,120.48,,,, +78,1HFZC,84,ASP,,,,,,,,,,,,,,,,,,8.4,4.41,,,,,,,,,,,,,,,,,,,,,,,,,116.46,,,, +79,1HFZC,85,ASP,,,,,,,,,,,,,,,,,,8.12,4.89,,,,,,,,,,,,,,,,,,,,,,,,,118.95,,,, +80,1HFZC,86,LEU,,,,,,,,,,,,,,,,,,8.7,,,,,,,,,,,,,,,,,,,,,,,,,,124.79,,,, +81,1HFZC,87,THR,,,,,,,,,,,,,,,,,,8.4,3.69,,,,,,,,,,,,,,,,,,,,,,,,,115.41,,,, +82,1HFZC,89,ASP,,,,,,,,,,,,,,,,,,9.44,3.81,,,,,,,,,,,,,,,,,,,,,,,,,119.67,,,, +83,1HFZC,90,ILE,,,,,,,,,,,,,,,,,,8.49,2.79,,,,,,,,,,,,,,,,,,,,,,,,,116.84,,,, +84,1HFZC,91,VAL,,,,,,,,,,,,,,,,,,7.65,3.34,,,,,,,,,,,,,,,,,,,,,,,,,118.65,,,, +85,1HFZC,92,CYS,,,,,,,,,,,,,,,,,,7.66,,,,,,,,,,,,,,,,,,,,,,,,,,117.2,,,, +86,1HFZC,93,VAL,,,,,,,,,,,,,,,,,,8.96,3.04,,,,,,,,,,,,,,,,,,,,,,,,,121.78,,,, +87,1HFZC,94,LYS,,,,,,,,,,,,,,,,,,7.75,3.47,,,,,,,,,,,,,,,,,,,,,,,,,117.17,,,, +88,1HFZC,95,LYS,,,,,,,,,,,,,,,,,,7.05,4.11,,,,,,,,,,,,,,,,,,,,,,,,,117.59,,,, +89,1HFZC,96,ILE,,,,,,,,,,,,,,,,,,8.15,3.04,,,,,,,,,,,,,,,,,,,,,,,,,121.79,,,, +90,1HFZC,97,LEU,,,,,,,,,,,,,,,,,,9.17,3.77,,,,,,,,,,,,,,,,,,,,,,,,,121.48,,,, +91,1HFZC,98,ASP,,,,,,,,,,,,,,,,,,8.47,4.41,,,,,,,,,,,,,,,,,,,,,,,,,118.24,,,, +92,1HFZC,99,LYS,,,,,,,,,,,,,,,,,,7.99,4.5,,,,,,,,,,,,,,,,,,,,,,,,,118.31,,,, +93,1HFZC,100,VAL,,,,,,,,,,,,,,,,,,8.94,4.5,,,,,,,,,,,,,,,,,,,,,,,,,114.45,,,, +94,1HFZC,101,GLY,,,,,,,,,,,,,,,,,,8.24,4.455,,,,,,,,,,,,,,,,,,,,,,,,,110.28,,,, +95,1HFZC,102,ILE,,,,,,,,,,,,,,,,,,8.33,4.37,,,,,,,,,,,,,,,,,,,,,,,,,117.37,,,, +96,1HFZC,103,ASN,,,,,,,,,,,,,,,,,,8.28,4.54,,,,,,,,,,,,,,,,,,,,,,,,,116.2,,,, +97,1HFZC,104,TYR,,,,,,,,,,,,,,,,,,7.53,3.81,,,,,,,,,,,,,,,,,,,,,,,,,120.16,,,, +98,1HFZC,105,TRP,,,,,,,,,,,,,,,,,,8.27,4.33,,,,,,,,,,,,,,,,,,,,,,,,,117.56,,,, +99,1HFZC,107,ALA,,,,,,,,,,,,,,,,,,8.67,4.03,,,,,,,,,,,,,,,,,,,,,,,,,115.88,,,, +100,1HFZC,108,HIS,,,,,,,,,,,,,,,,,,7.77,4.03,,,,,,,,,,,,,,,,,,,,,,,,,115.87,,,, +101,1HFZC,109,LYS,,,,,,,,,,,,,,,,,,8.56,,,,,,,,,,,,,,,,,,,,,,,,,,118.49,,,, +102,1HFZC,111,LEU,,,,,,,,,,,,,,,,,,7.82,4.59,,,,,,,,,,,,,,,,,,,,,,,,,113.93,,,, +103,1HFZC,112,CYS,,,,,,,,,,,,,,,,,,7.42,5.1,,,,,,,,,,,,,,,,,,,,,,,,,117.05,,,, +104,1HFZC,113,SER,,,,,,,,,,,,,,,,,,8.11,4.46,,,,,,,,,,,,,,,,,,,,,,,,,111.05,,,, +105,1HFZC,114,GLU,,,,,,,,,,,,,,,,,,7.77,4.54,,,,,,,,,,,,,,,,,,,,,,,,,118.49,,,, +106,1HFZC,115,LYS,,,,,,,,,,,,,,,,,,8.82,4.11,,,,,,,,,,,,,,,,,,,,,,,,,118.6,,,, +107,1HFZC,116,LEU,,,,,,,,,,,,,,,,,,8.56,4.54,,,,,,,,,,,,,,,,,,,,,,,,,119.63,,,, +108,1HFZC,117,ASP,,,,,,,,,,,,,,,,,,8.4,4.2,,,,,,,,,,,,,,,,,,,,,,,,,117.79,,,, +109,1HFZC,118,GLN,,,,,,,,,,,,,,,,,,8.11,4.03,,,,,,,,,,,,,,,,,,,,,,,,,115.96,,,, +110,1HFZC,119,TRP,,,,,,,,,,,,,,,,,,7.86,4.54,,,,,,,,,,,,,,,,,,,,,,,,,121.53,,,, +111,1HFZC,120,LEU,,,,,,,,,,,,,,,,,,6.97,4.24,,,,,,,,,,,,,,,,,,,,,,,,,115.22,,,, +112,1HFZC,121,CYS,,,,,,,,,,,,,,,,,,7.08,4.24,,,,,,,,,,,,,,,,,,,,,,,,,118.75,,,, +113,1HFZC,123,LYS,,,,,,,,,,,,,,,,,,8.12,4.29,,,,,,,,,,,,,,,,,,,,,,,,,121.59,,,, +114,1HFZC,124,LEU,,,,,,,,,,,,,,,,,,7.86,4.16,,,,,,,,,,,,,,,,,,,,,,,,,129.73,,,, diff --git a/train_model/test_targets/1HSLB.csv b/train_model/test_targets/1HSLB.csv index b237f43..0b208c7 100644 --- a/train_model/test_targets/1HSLB.csv +++ b/train_model/test_targets/1HSLB.csv @@ -1,239 +1,227 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1HSLB,ALA,1,7.699999999999999,5.154999999999999,175.69,50.2,22.455,117.035 -1HSLB,ILE,2,,,,,, -1HSLB,PRO,3,,4.42,175.89499999999998,62.39,32.195, -1HSLB,GLN,4,,,,,, -1HSLB,LYS,5,,,,,, -1HSLB,ILE,6,,,,,, -1HSLB,ARG,7,9.16,4.785,175.64499999999998,54.0,,125.52 -1HSLB,ILE,8,9.295,4.475,175.385,59.595,38.17,126.835 -1HSLB,GLY,9,9.39,,171.45999999999998,44.82,,114.38499999999999 -1HSLB,THR,10,8.66,,175.685,61.675,70.42, -1HSLB,ASP,11,8.155000000000001,5.51,177.04500000000002,49.69,41.175,126.74000000000001 -1HSLB,PRO,12,,4.42,175.39,62.035,28.515, -1HSLB,THR,13,8.8,,173.70999999999998,59.795,69.44,115.455 -1HSLB,TYR,14,9.05,5.31,175.15,55.19499999999999,40.26, -1HSLB,ALA,15,8.780000000000001,4.21,174.55,51.605000000000004,16.58,130.51 -1HSLB,PRO,16,,4.345000000000001,173.79,63.150000000000006,32.335, -1HSLB,PHE,17,8.265,4.24,176.3,62.55,38.34,124.975 -1HSLB,GLU,18,7.725,4.75,173.46,54.595,29.495,111.58500000000001 -1HSLB,SER,19,8.855,,171.39499999999998,57.26,63.105000000000004,117.19 -1HSLB,LYS,20,8.225,5.48,177.335,53.855000000000004,34.394999999999996, -1HSLB,ASN,21,,,,,, -1HSLB,ALA,22,,,,,, -1HSLB,GLN,23,,,,,, 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+215,1HSLB,228,LYS,174.946,55.132,29.484,22.678,,,39.383,,,,26.163,,,,,,,8.057,4.275,,1.849,1.776,,,,,,,,,,,,,,,,,,,,,,116.547,,,, +216,1HSLB,229,LYS,174.069,55.687,29.28,26.945,,,39.176,,,,21.842,,,,,,,7.049,3.661,,1.446,1.181,,,,,,,,,,,,,,,,,,,,,,117.08,,,, +217,1HSLB,230,TYR,172.37,55.907,37.358,,,,,,,,,,,,,,,6.992,3.83,,,,,,,,,,,,,,,,,,,,,,,,,113.435,,,, +218,1HSLB,231,PHE,173.051,52.607,39.255,,,,,,,,,,,,,,,8.021,4.842,,2.228,2.038,,,,,,,,,,,,,,,,,,,,,,115.759,,,, +219,1HSLB,232,ASP,171.79,50.111,37.696,,,,,,,,,,,,,,,8.827,4.798,,2.707,,,,,,,,,,,,,,,,,,,,,,,122.345,,,, +220,1HSLB,233,PHE,170.884,51.549,37.617,,,,,,,,,,,,,,,6.788,4.868,,3.068,,,,,,,,,,,,,,,,,,,,,,,114.895,,,, +221,1HSLB,234,ASP,173.107,50.787,37.06,,,,,,,,,,,,,,,8.775,4.655,,2.967,2.639,,,,,,,,,,,,,,,,,,,,,,119.108,,,, +222,1HSLB,235,VAL,172.335,59.442,30.582,,,,,,,,,17.256,16.301,,,,,7.366,3.786,0.754,,,,,,,,,,,,,,,,,,,,,,,,129.232,,,, +223,1HSLB,236,TYR,173.711,59.517,35.981,,,,,,,,,,,,,,,8.272,4.173,,3.368,3.1,,,,,,,,,,,,,,,,,,,,,,122.961,,,, +224,1HSLB,237,GLY,171.79,43.53,,,,,,,,,,,,,,,,7.457,3.725,,,,,,,,,,,,,,,,,,,,,,,,,103.615,,,, +225,1HSLB,238,GLY,176.389,,,,,,,,,,,,,,,,,8.003,3.719,,,,,,,,,,,,,,,,,,,,,,,,,115.144,,,, diff --git a/train_model/test_targets/1ICFJ.csv b/train_model/test_targets/1ICFJ.csv index cf5faad..4131505 100644 --- a/train_model/test_targets/1ICFJ.csv +++ b/train_model/test_targets/1ICFJ.csv @@ -1,66 +1,66 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1ICFJ,LEU,194,,4.18,,,, -1ICFJ,THR,195,8.73,4.47,,,, -1ICFJ,LYS,196,8.8,4.02,,,, -1ICFJ,CYS,197,8.69,3.49,,,, -1ICFJ,GLN,198,7.41,3.72,,,, -1ICFJ,GLU,199,8.8,3.92,,,, -1ICFJ,GLU,200,8.14,4.05,,,, -1ICFJ,VAL,201,7.95,3.65,,,, -1ICFJ,SER,202,7.71,4.25,,,, -1ICFJ,HIS,203,7.66,4.75,,,, -1ICFJ,ILE,204,7.8,4.45,,,, -1ICFJ,PRO,205,,4.35,,,, -1ICFJ,ALA,206,8.26,4.1,,,, -1ICFJ,VAL,207,7.81,3.95,,,, -1ICFJ,HIS,208,8.43,5.03,,,, -1ICFJ,PRO,209,,4.37,,,, -1ICFJ,GLY,210,8.84,,,,, -1ICFJ,SER,211,7.99,4.66,,,, -1ICFJ,PHE,212,8.55,4.29,,,, -1ICFJ,ARG,213,7.62,4.35,,,, -1ICFJ,PRO,214,,4.37,,,, -1ICFJ,LYS,215,8.95,4.54,,,, -1ICFJ,CYS,216,8.6,5.26,,,, -1ICFJ,ASP,217,9.08,4.64,,,, -1ICFJ,GLU,218,8.71,4.09,,,, -1ICFJ,ASN,219,8.04,4.81,,,, -1ICFJ,GLY,220,8.14,,,,, -1ICFJ,ASN,221,8.73,4.85,,,, -1ICFJ,TYR,222,8.79,4.47,,,, -1ICFJ,LEU,223,7.93,4.46,,,, -1ICFJ,PRO,224,,4.17,,,, -1ICFJ,LEU,225,6.81,4.78,,,, -1ICFJ,GLN,226,8.55,4.17,,,, -1ICFJ,CYS,227,8.47,4.85,,,, -1ICFJ,TYR,228,8.37,5.15,,,, -1ICFJ,GLY,229,8.64,,,,, -1ICFJ,SER,230,8.37,4.22,,,, -1ICFJ,ILE,231,7.34,4.36,,,, -1ICFJ,GLY,232,7.88,,,,, -1ICFJ,TYR,233,7.78,4.83,,,, -1ICFJ,CYS,234,8.89,5.49,,,, -1ICFJ,TRP,235,9.39,5.32,,,, -1ICFJ,CYS,236,8.4,6.06,,,, -1ICFJ,VAL,237,9.29,5.24,,,, -1ICFJ,PHE,238,8.79,4.77,,,, -1ICFJ,PRO,239,,4.63,,,, -1ICFJ,ASN,240,7.52,4.72,,,, -1ICFJ,GLY,241,8.69,,,,, -1ICFJ,THR,242,7.68,4.18,,,, -1ICFJ,GLU,243,8.6,4.37,,,, -1ICFJ,VAL,244,8.89,3.9,,,, -1ICFJ,PRO,245,,4.25,,,, -1ICFJ,ASN,246,8.89,4.51,,,, -1ICFJ,THR,247,7.92,4.65,,,, -1ICFJ,ARG,248,8.11,5.46,,,, -1ICFJ,SER,249,9.41,4.77,,,, -1ICFJ,ARG,250,8.81,4.29,,,, -1ICFJ,GLY,251,8.18,,,,, -1ICFJ,HIS,252,8.57,4.22,,,, -1ICFJ,HIS,253,7.35,4.67,,,, -1ICFJ,ASN,254,8.85,4.75,,,, -1ICFJ,CYS,255,8.71,4.92,,,, -1ICFJ,SER,256,8.55,4.45,,,, -1ICFJ,GLU,257,8.47,4.46,,,, -1ICFJ,SER,258,8.27,4.42,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1ICFJ,1,LEU,,,,,,,,,,,,,,,,,,,4.18,,1.76,,0.82,,,,,,,,,,,1.67,,,,,,,,,,,,,, +1,1ICFJ,2,THR,,,,,,,,,,,,,,,,,,8.73,4.47,4.73,,,,,,,,,,,,,,,,,,1.2,,,,,,,,,, +2,1ICFJ,3,LYS,,,,,,,,,,,,,,,,,,8.8,4.02,,1.96,,,1.81,,,,,,3.08,,,,,,,,1.67,1.57,,7.54,,,,,,, +3,1ICFJ,4,CYS,,,,,,,,,,,,,,,,,,8.69,3.49,,2.47,1.16,,,,,,,,,,,,,,,,,,,,,,,,,, +4,1ICFJ,5,GLN,,,,,,,,,,,,,,,,,,7.41,3.72,,2.22,,,,,,,,,,,7.59,6.84,,,,,2.32,,,,,,,,,, +5,1ICFJ,6,GLU,,,,,,,,,,,,,,,,,,8.8,3.92,,2.14,,,,,,,,,,,,,,,,,2.44,2.36,,,,,,,,, +6,1ICFJ,7,GLU,,,,,,,,,,,,,,,,,,8.14,4.05,,2.28,2.07,,,,,,,,,,,,,,,,2.65,2.39,,,,,,,,, +7,1ICFJ,8,VAL,,,,,,,,,,,,,,,,,,7.95,3.65,2.05,,,,,,,,,,,,,,,1.01,,,0.86,,,,,,,,,, +8,1ICFJ,9,SER,,,,,,,,,,,,,,,,,,7.71,4.25,,3.81,,,,,,,,,,,,,,,,,,,,,,,,,,, +9,1ICFJ,10,HIS,,,,,,,,,,,,,,,,,,7.66,4.75,,3.42,3.17,,7.28,,,,,8.56,,,,,,,,,,,,,,,,,,, +10,1ICFJ,11,ILE,,,,,,,,,,,,,,,,,,7.8,4.45,1.75,,,0.86,,,,,,,,,,,,,1.15,,0.88,,,,,,,,,, +11,1ICFJ,12,PRO,,,,,,,,,,,,,,,,,,,4.35,,2.3,1.98,,3.86,,,,,,,,,,,,,,2.08,,,,,,,,,, +12,1ICFJ,13,ALA,,,,,,,,,,,,,,,,,,8.26,4.1,1.37,,,,,,,,,,,,,,,,,,,,,,,,,,,, +13,1ICFJ,14,VAL,,,,,,,,,,,,,,,,,,7.81,3.95,1.98,,,,,,,,,,,,,,,0.84,,,0.77,,,,,,,,,, +14,1ICFJ,15,HIS,,,,,,,,,,,,,,,,,,8.43,5.03,,3.21,3.12,,7.36,,,,,8.67,,,,,,,,,,,,,,,,,,, +15,1ICFJ,16,PRO,,,,,,,,,,,,,,,,,,,4.37,,2.31,1.97,,3.59,,,,,,,,,,,,,,2.15,2.04,,,,,,,,, +16,1ICFJ,17,GLY,,,,,,,,,,,,,,,,,,8.84,4.055,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +17,1ICFJ,18,SER,,,,,,,,,,,,,,,,,,7.99,4.66,,3.88,,,,,,,,,,,,,,,,,,,,,,,,,,, +18,1ICFJ,19,PHE,,,,,,,,,,,,,,,,,,8.55,4.29,,2.54,2.36,7.11,,,,,,7.38,,,,,,,,,,,,6.93,,,,,,, +19,1ICFJ,20,ARG,,,,,,,,,,,,,,,,,,7.62,4.35,,1.2,,,3.14,,,3.04,7.15,,,,,,,,,,1.57,1.42,,,,,,,,, +20,1ICFJ,21,PRO,,,,,,,,,,,,,,,,,,,4.37,,2.31,2.15,,3.25,,,,,,,,,,,,,,1.95,,,,,,,,,, +21,1ICFJ,22,LYS,,,,,,,,,,,,,,,,,,8.95,4.54,,1.83,,,1.7,,,,,,2.99,,,,,,,,1.56,1.42,,7.52,,,,,,, +22,1ICFJ,23,CYS,,,,,,,,,,,,,,,,,,8.6,5.26,,2.71,2.49,,,,,,,,,,,,,,,,,,,,,,,,,, +23,1ICFJ,24,ASP,,,,,,,,,,,,,,,,,,9.08,4.64,,3.33,2.62,,,,,,,,,,,,,,,,,,,,,,,,,, +24,1ICFJ,25,GLU,,,,,,,,,,,,,,,,,,8.71,4.09,,2.07,,,,,,,,,,,,,,,,,2.44,,,,,,,,,, +25,1ICFJ,26,ASN,,,,,,,,,,,,,,,,,,8.04,4.81,,2.91,2.69,,,7.82,6.94,,,,,,,,,,,,,,,,,,,,,, +26,1ICFJ,27,GLY,,,,,,,,,,,,,,,,,,8.14,3.7800000000000002,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +27,1ICFJ,28,ASN,,,,,,,,,,,,,,,,,,8.73,4.85,,2.97,2.75,,,8.44,7.27,,,,,,,,,,,,,,,,,,,,,, +28,1ICFJ,29,TYR,,,,,,,,,,,,,,,,,,8.79,4.47,,2.8,2.58,7.15,,,,,,6.62,,,,,,,,,,,,,,,,,,, +29,1ICFJ,30,LEU,,,,,,,,,,,,,,,,,,7.93,4.46,,1.62,,0.92,0.84,,,,,,,,,,1.47,,,,,,,,,,,,,, +30,1ICFJ,31,PRO,,,,,,,,,,,,,,,,,,,4.17,,2.32,1.77,,3.85,,,3.69,,,,,,,,,,,2.01,,,,,,,,,, +31,1ICFJ,32,LEU,,,,,,,,,,,,,,,,,,6.81,4.78,,1.63,,0.62,0.27,,,,,,,,,,1.09,,,,,,,,,,,,,, +32,1ICFJ,33,GLN,,,,,,,,,,,,,,,,,,8.55,4.17,,1.78,0.33,,,,,,,,,,8.85,8.18,,,,,2.32,2.16,,,,,,,,, +33,1ICFJ,34,CYS,,,,,,,,,,,,,,,,,,8.47,4.85,,2.92,2.77,,,,,,,,,,,,,,,,,,,,,,,,,, +34,1ICFJ,35,TYR,,,,,,,,,,,,,,,,,,8.37,5.15,,3.41,3.27,7.35,,,,,,6.9,,,,,,,,,,,,,,,,,,, +35,1ICFJ,36,GLY,,,,,,,,,,,,,,,,,,8.64,3.945,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +36,1ICFJ,37,SER,,,,,,,,,,,,,,,,,,8.37,4.22,,3.76,,,,,,,,,,,,,,,,,,,,,,,,,,, +37,1ICFJ,38,ILE,,,,,,,,,,,,,,,,,,7.34,4.36,2.0,,,0.75,,,,,,,,,,,,,1.48,1.09,0.87,,,,,,,,,, +38,1ICFJ,39,GLY,,,,,,,,,,,,,,,,,,7.88,3.895,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +39,1ICFJ,40,TYR,,,,,,,,,,,,,,,,,,7.78,4.83,,2.99,,6.96,6.78,,,,,,,,,,,,,,,,,,,,,,,, +40,1ICFJ,41,CYS,,,,,,,,,,,,,,,,,,8.89,5.49,,2.83,2.58,,,,,,,,,,,,,,,,,,,,,,,,,, +41,1ICFJ,42,TRP,,,,,,,,,,,,,,,,,,9.39,5.32,,3.12,3.06,6.76,,,,,,9.86,,6.36,,,,,,,,,6.75,,6.93,6.21,,,,, +42,1ICFJ,43,CYS,,,,,,,,,,,,,,,,,,8.4,6.06,,3.3,2.57,,,,,,,,,,,,,,,,,,,,,,,,,, +43,1ICFJ,44,VAL,,,,,,,,,,,,,,,,,,9.29,5.24,1.87,,,,,,,,,,,,,,,0.78,,,,,,,,,,,,, +44,1ICFJ,45,PHE,,,,,,,,,,,,,,,,,,8.79,4.77,,3.39,2.78,7.3,,,,,,7.37,,,,,,,,,,,,7.1,,,,,,, +45,1ICFJ,46,PRO,,,,,,,,,,,,,,,,,,,4.63,,2.49,1.97,,4.11,,,3.98,,,,,,,,,,,2.23,2.11,,,,,,,,, +46,1ICFJ,47,ASN,,,,,,,,,,,,,,,,,,7.52,4.72,,3.29,2.86,,,7.64,6.8,,,,,,,,,,,,,,,,,,,,,, +47,1ICFJ,48,GLY,,,,,,,,,,,,,,,,,,8.69,2.6900000000000004,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +48,1ICFJ,49,THR,,,,,,,,,,,,,,,,,,7.68,4.18,4.3,,,,,,,,,,,,,,,,,,1.23,,,,,,,,,, +49,1ICFJ,50,GLU,,,,,,,,,,,,,,,,,,8.6,4.37,,1.8,1.71,,,,,,,,,,,,,,,,2.22,2.03,,,,,,,,, +50,1ICFJ,51,VAL,,,,,,,,,,,,,,,,,,8.89,3.9,1.54,,,,,,,,,,,,,,,0.74,,,-0.37,,,,,,,,,, +51,1ICFJ,52,PRO,,,,,,,,,,,,,,,,,,,4.25,,2.3,1.86,,4.31,,,3.77,,,,,,,,,,,2.16,2.03,,,,,,,,, +52,1ICFJ,53,ASN,,,,,,,,,,,,,,,,,,8.89,4.51,,3.05,2.92,,,7.66,6.98,,,,,,,,,,,,,,,,,,,,,, +53,1ICFJ,54,THR,,,,,,,,,,,,,,,,,,7.92,4.65,4.61,,,,,,,,,,,,,,,,,,1.03,,,,,,,,,, +54,1ICFJ,55,ARG,,,,,,,,,,,,,,,,,,8.11,5.46,,1.85,,,2.83,,,2.74,7.05,,,,,,,,,,1.48,,,,,,,,,, +55,1ICFJ,56,SER,,,,,,,,,,,,,,,,,,9.41,4.77,,3.92,3.84,,,,,,,,,,,,,,,,,,,,,,,,,, +56,1ICFJ,57,ARG,,,,,,,,,,,,,,,,,,8.81,4.29,,1.73,1.51,,2.96,,,,6.97,,,,,,,,,,1.25,1.02,,,,,,,,, +57,1ICFJ,58,GLY,,,,,,,,,,,,,,,,,,8.18,4.01,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +58,1ICFJ,59,HIS,,,,,,,,,,,,,,,,,,8.57,4.22,,3.1,3.07,,7.21,,,,,8.53,,,,,,,,,,,,,,,,,,, +59,1ICFJ,60,HIS,,,,,,,,,,,,,,,,,,7.35,4.67,,3.35,3.12,,7.27,,,,,8.6,,,,,,,,,,,,,,,,,,, +60,1ICFJ,61,ASN,,,,,,,,,,,,,,,,,,8.85,4.75,,2.84,2.73,,,7.65,7.01,,,,,,,,,,,,,,,,,,,,,, +61,1ICFJ,62,CYS,,,,,,,,,,,,,,,,,,8.71,4.92,,3.25,2.55,,,,,,,,,,,,,,,,,,,,,,,,,, +62,1ICFJ,63,SER,,,,,,,,,,,,,,,,,,8.55,4.45,,3.87,,,,,,,,,,,,,,,,,,,,,,,,,,, +63,1ICFJ,64,GLU,,,,,,,,,,,,,,,,,,8.47,4.46,,2.2,1.99,,,,,,,,,,,,,,,,2.46,,,,,,,,,, +64,1ICFJ,65,SER,,,,,,,,,,,,,,,,,,8.27,4.42,,3.93,3.89,,,,,,,,,,,,,,,,,,,,,,,,,, diff --git a/train_model/test_targets/1IKOP.csv b/train_model/test_targets/1IKOP.csv index 7805f5a..a6a9da6 100644 --- a/train_model/test_targets/1IKOP.csv +++ b/train_model/test_targets/1IKOP.csv @@ -1,142 +1,148 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1IKOP,SER,30,8.31,4.46,174.0,58.43,63.79,117.7 -1IKOP,ILE,31,8.42,4.32,175.15,60.29,39.29,122.57 -1IKOP,VAL,32,8.14,4.23,,61.72,31.72,124.38 -1IKOP,LEU,33,8.76,4.29,176.14,54.94,42.17,128.61 -1IKOP,GLU,34,8.25,4.36,173.46,54.63,28.89,122.6 -1IKOP,PRO,35,,,,,, -1IKOP,ILE,36,8.58,4.08,174.78,58.39,38.69,120.4 -1IKOP,TYR,37,8.02,5.05,,57.29,37.79,126.01 -1IKOP,TRP,38,9.54,4.04,,56.79,25.51,130.8 -1IKOP,ASN,39,7.26,4.6,,52.89,41.69,119.48 -1IKOP,SER,40,10.36,,175.19,,,121.22 -1IKOP,SER,41,8.34,,174.25,59.14,63.52,117.19 -1IKOP,ASN,42,7.71,4.66,176.52,53.33,37.77,120.11 -1IKOP,SER,43,8.72,4.37,175.36,59.59,63.16,123.76 -1IKOP,LYS,44,8.38,4.01,177.09,58.11,32.05,119.48 -1IKOP,PHE,45,6.73,4.13,176.8,57.09,36.87,114.62 -1IKOP,LEU,46,7.62,4.56,174.58,58.45,45.18,127.31 -1IKOP,PRO,47,,,,,, -1IKOP,GLY,48,8.68,,173.96,45.98,,112.37 -1IKOP,GLN,49,7.99,4.55,175.73,56.47,33.25,118.18 -1IKOP,GLY,50,9.44,,173.27,45.69,,110.11 -1IKOP,LEU,51,9.02,4.79,174.57,54.31,45.28,127.77 -1IKOP,VAL,52,8.43,4.93,174.53,61.37,32.76,127.22 -1IKOP,LEU,53,8.91,4.69,174.41,52.79,47.79,126.0 -1IKOP,TYR,54,8.81,4.79,173.72,54.94,37.69,119.6 -1IKOP,PRO,55,,4.23,174.74,61.82,30.62, -1IKOP,GLN,56,9.26,4.2,175.77,52.17,29.29,120.55 -1IKOP,ILE,57,8.54,3.94,178.33,60.12,33.97,119.83 -1IKOP,GLY,58,9.28,,174.41,44.39,,117.86 -1IKOP,ASP,59,8.23,5.06,175.44,54.89,41.87,121.98 -1IKOP,LYS,60,8.28,5.44,173.72,55.05,36.56,117.92 -1IKOP,LEU,61,8.79,4.67,173.27,53.58,48.29,122.16 -1IKOP,ASP,62,8.87,5.42,174.7,52.89,42.06,126.59 -1IKOP,ILE,63,8.8,4.86,175.03,60.11,39.29,120.79 -1IKOP,ILE,64,8.75,5.02,176.37,59.77,42.7,123.85 -1IKOP,CYS,65,9.65,5.0,,51.09,,126.65 -1IKOP,PRO,66,,4.7,176.1,62.71,34.28, -1IKOP,LYS,67,8.66,4.24,177.12,56.81,30.61,121.31 -1IKOP,VAL,68,8.44,4.26,175.15,61.26,33.18,117.16 -1IKOP,ASP,69,8.34,4.63,177.0,53.42,42.15,123.75 -1IKOP,SER,70,8.35,4.22,175.32,60.48,62.89,115.68 -1IKOP,LYS,71,8.39,4.35,177.12,56.77,32.2,120.23 -1IKOP,THR,72,7.87,4.4,174.39,61.55,69.69,112.93 -1IKOP,VAL,73,8.0,4.01,176.59,63.05,31.86,121.89 -1IKOP,GLY,74,8.43,,173.58,45.19,,111.53 -1IKOP,GLN,75,8.17,4.53,175.29,54.67,30.08,118.07 -1IKOP,TYR,76,8.42,4.13,174.17,58.89,38.75,123.29 -1IKOP,GLU,77,,,,52.09,31.99, -1IKOP,TYR,78,7.42,4.65,,54.31,39.56,120.08 -1IKOP,TYR,79,,4.92,174.54,57.96,45.1, -1IKOP,LYS,80,8.48,4.5,175.81,56.28,35.8,119.59 -1IKOP,VAL,81,8.38,4.14,173.92,61.91,33.21,127.66 -1IKOP,TYR,82,8.92,4.66,173.76,57.63,43.39,124.45 -1IKOP,MET,83,9.15,5.53,175.97,54.94,34.1,122.63 -1IKOP,VAL,84,8.99,4.97,174.39,58.89,36.25,119.13 -1IKOP,ASP,85,,4.91,175.36,52.09,41.97, -1IKOP,LYS,86,8.3,4.63,176.96,59.85,33.33,118.94 -1IKOP,ASP,87,7.92,4.19,178.31,57.49,40.99,115.79 -1IKOP,GLN,88,7.6,3.88,178.18,59.68,30.62,116.62 -1IKOP,ALA,89,7.89,3.96,179.65,55.0,18.31,120.57 -1IKOP,ASP,90,8.78,4.15,178.46,56.89,39.89,117.61 -1IKOP,ARG,91,7.39,4.29,175.44,55.49,30.69,114.75 -1IKOP,CYS,92,7.93,4.16,172.36,54.24,35.93,118.64 -1IKOP,THR,93,8.21,5.12,173.96,60.75,71.89,113.01 -1IKOP,ILE,94,8.0,4.28,175.74,58.43,39.47,118.18 -1IKOP,LYS,95,7.97,4.42,177.21,54.85,33.89,121.8 -1IKOP,LYS,96,8.4,4.02,176.88,58.34,32.14,121.06 -1IKOP,GLU,97,8.51,4.17,176.38,57.53,28.16,115.65 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+90,1IKOP,95,PRO,173.38,64.12,32.69,51.25,,,,,,,27.54,,,,,,,,4.32,,2.24,,,,,,,,,,,,,,,,,1.93,,,,,,,,,, +91,1IKOP,96,ASN,172.42,52.94,39.97,,,,,,,,,,,,,,,7.83,4.61,,2.44,2.53,,,7.54,6.9,,,,,,,,,,,,,,,,,,115.47,113.8,,, +92,1IKOP,97,LEU,174.14,56.67,42.18,,24.34,24.6,,,,,26.95,,,,,,,8.08,4.03,,1.25,1.33,0.714,0.736,,,,,,,,,,1.27,,,,,,,,,,122.05,,,, +93,1IKOP,98,TRP,173.61,57.68,29.07,,,,,,,,,,,,,,,7.85,4.67,,3.32,,,,,,,,,,,,,,,,,,,,,,,118.63,,,, +94,1IKOP,99,GLY,170.48,45.34,,,,,,,,,,,,,,,,7.71,3.92,,,,,,,,,,,,,,,,,,,,,,,,,109.62,,,, +95,1IKOP,100,LEU,172.14,55.18,43.2,,26.69,23.79,,,,,27.52,,,,,,,8.04,4.21,,1.75,1.19,1.05,0.866,,,,,,,,,,1.77,,,,,,,,,,120.6,,,, +96,1IKOP,101,GLU,172.14,55.27,32.74,,,,,,,,36.8,,,,,,,7.74,4.51,,1.79,,,,,,,,,,,,,,,,,1.93,2.11,,,,,119.99,,,, +97,1IKOP,102,PHE,170.82,57.5,42.86,,,,,,,,,,,,,,,8.55,4.56,,2.63,2.35,,,,,,,,,,,,,,,,,,,,,,120.55,,,, +98,1IKOP,103,GLN,171.9,53.9,32.29,,,,,,,,34.84,,,,,,,8.31,4.725,,1.89,2.12,,,,,,,,,,7.65,6.94,,,,,2.47,2.34,,,,,118.18,,,,112.86 +99,1IKOP,104,LYS,173.9,58.49,33.75,30.05,,,42.07,,,,26.5,,,,,,,8.62,3.75,,1.815,,,1.79,,,,,,3.06,,,,,,,,1.45,1.57,,,,,119.15,,,, +100,1IKOP,105,ASN,170.54,55.46,37.2,,,,,,,,,,,,,,,8.54,4.21,,2.977,3.13,,,7.54,6.86,,,,,,,,,,,,,,,,,,114.71,111.61,,, +101,1IKOP,106,LYS,170.33,55.63,35.99,29.69,,,43.1,,,,26.47,,,,,,,7.56,4.55,,1.72,1.95,,1.61,,,,,,2.92,,,,,,,,1.15,1.39,,,,,119.12,,,, +102,1IKOP,107,ASP,172.76,52.7,42.57,,,,,,,,,,,,,,,7.74,5.56,,2.12,2.5,,,,,,,,,,,,,,,,,,,,,,121.24,,,, +103,1IKOP,108,TYR,171.04,57.45,42.75,,,,,,,,,,,,,,,8.68,4.85,,2.77,3.36,,,,,,,,,,,,,,,,,,,,,,119.62,,,, +104,1IKOP,109,TYR,172.38,57.59,43.24,,,,,,,,,,,,,,,8.18,4.52,,2.52,2.65,,,,,,,,,,,,,,,,,,,,,,118.92,,,, +105,1IKOP,110,ILE,173.61,59.8,41.92,,14.3,,,,,,,29.0,19.2,,,,,9.17,5.45,1.676,,,0.736,,,,,,,,,,,,,1.68,1.0,0.58,,,,,,122.1,,,, +106,1IKOP,111,ILE,171.34,59.9,45.43,,15.2,,,,,,,,17.65,,,,,8.98,5.58,1.801,,,0.758,,,,,,,,,,,,,,,1.12,,,,,,115.84,,,, +107,1IKOP,112,SER,171.04,58.67,67.87,,,,,,,,,,,,,,,6.78,5.09,,3.85,,,,,,,,,,,,,,,,,,,,,,,109.19,,,, +108,1IKOP,113,THR,172.19,62.36,67.7,,,,,,,,,,22.5,,,,,9.94,4.91,3.91,,,,,,,,,,,,,,,,,,0.81,,,,,,119.45,,,, +109,1IKOP,114,SER,170.89,60.54,63.67,,,,,,,,,,,,,,,8.58,4.07,,,,,,,,,,,,,,,,,,,,,,,,,120.88,,,, +110,1IKOP,115,ASN,173.43,53.0,39.08,,,,,,,,,,,,,,,7.14,5.107,,2.99,3.39,,,7.27,7.98,,,,,,,,,,,,,,,,,,117.65,112.45,,, +111,1IKOP,116,GLY,172.05,45.4,,,,,,,,,,,,,,,,8.88,3.84,,,,,,,,,,,,,,,,,,,,,,,,,111.83,,,, +112,1IKOP,117,SER,173.42,57.68,66.53,,,,,,,,,,,,,,,8.134,5.0,,3.98,4.14,,,,,,,,,,,,,,,,,,,,,,118.25,,,, +113,1IKOP,118,LEU,176.67,59.65,41.15,,25.78,22.96,,,,,26.84,,,,,,,9.21,3.14,,0.624,1.385,0.69,0.534,,,,,,,,,,1.07,,,,,,,,,,129.07,,,, +114,1IKOP,119,GLU,174.88,59.45,28.62,,,,,,,,36.99,,,,,,,8.99,3.96,,2.0,,,,,,,,,,,,,,,,,2.37,2.27,,,,,116.72,,,, +115,1IKOP,120,GLY,172.64,44.63,,,,,,,,,,,,,,,,7.6,4.03,,,,,,,,,,,,,,,,,,,,,,,,,108.18,,,, +116,1IKOP,121,LEU,176.71,58.9,44.46,,25.0,26.64,,,,,27.01,,,,,,,7.06,4.36,,1.66,,0.916,0.96,,,,,,,,,,1.48,,,,,,,,,,123.31,,,, +117,1IKOP,122,ASP,172.08,54.85,41.07,,,,,,,,,,,,,,,8.59,4.81,,2.404,2.98,,,,,,,,,,,,,,,,,,,,,,116.62,,,, +118,1IKOP,123,ASN,175.14,55.63,39.0,,,,,,,,,,,,,,,7.302,4.4,,2.98,3.09,,,8.54,7.03,,,,,,,,,,,,,,,,,,120.36,113.4,,, +119,1IKOP,124,GLN,170.7,57.3,31.29,,,,,,,,35.06,,,,,,,9.06,4.24,,1.94,,,,,,,,,,,7.37,6.58,,,,,2.47,2.21,,,,,124.23,,,,111.37 +120,1IKOP,125,GLU,172.76,55.14,33.3,,,,,,,,36.01,,,,,,,7.09,5.341,,1.98,2.03,,,,,,,,,,,,,,,,2.196,2.257,,,,,115.7,,,, +121,1IKOP,126,GLY,169.92,47.13,,,,,,,,,,,,,,,,9.59,3.8850000000000002,,,,,,,,,,,,,,,,,,,,,,,,,115.23,,,, +122,1IKOP,127,GLY,173.32,45.97,,,,,,,,,,,,,,,,8.7,3.9,,,,,,,,,,,,,,,,,,,,,,,,,113.99,,,, +123,1IKOP,128,VAL,176.34,66.82,32.0,,,,,,,,,23.08,19.41,,,,,8.39,4.41,2.18,,,,,,,,,,,,,,,1.19,,,1.33,,,,,,114.67,,,, +124,1IKOP,129,CYS,170.82,61.05,36.1,,,,,,,,,,,,,,,8.11,4.027,,3.165,3.525,,,,,,,,,,,,,,,,,,,,,,124.16,,,, +125,1IKOP,130,GLN,175.55,57.77,31.22,,,,,,,,34.4,,,,,,,7.27,4.2,,2.18,,,,,,,,,,,,,,,,,2.4,,,,,,119.09,,,, +126,1IKOP,131,THR,174.06,64.75,69.66,,,,,,,,,,21.9,,,,,9.15,4.16,4.29,,,,,,,,,,,,,,,,,,1.25,,,,,,110.38,,,, +127,1IKOP,132,ARG,171.49,54.58,32.42,43.25,,,,,,,27.19,,,,,,,7.66,4.68,,1.48,1.93,,3.172,,,,,,,,,,,,,,1.59,,,,,,119.4,,,, +128,1IKOP,133,ALA,172.68,53.42,17.52,,,,,,,,,,,,,,,6.95,3.99,1.36,,,,,,,,,,,,,,,,,,,,,,,,119.49,,,, +129,1IKOP,134,MET,169.32,56.4,29.87,,,,,,,,32.8,,,,,,,7.15,3.19,,0.82,1.05,,,,,,,,,,,,,,,,0.445,1.23,,,,,117.0,,,, +130,1IKOP,135,LYS,171.94,54.2,37.22,30.5,,,41.71,,,,24.35,,,,,,,7.71,5.54,,1.82,,,1.61,,,1.72,,,2.79,,,,,,,,1.14,1.19,,,,,121.24,,,, +131,1IKOP,136,ILE,171.9,60.08,41.61,,15.36,,,,,,,28.5,18.06,,,,,9.81,5.3,1.9,,,1.12,,,,,,,,,,,,,1.23,,0.826,,,,,,121.54,,,, +132,1IKOP,137,LEU,171.24,53.75,43.46,,22.53,,,,,,26.65,,,,,,,8.91,4.68,,1.75,1.434,0.4,,,,,,,,,,,0.85,,,,,,,,,,130.53,,,, +133,1IKOP,138,MET,170.83,54.1,34.6,,,,,,,,32.59,,,,,,,9.27,4.46,,1.98,1.35,,,,,,,,,,,,,,,,2.4,,,,,,124.18,,,, +134,1IKOP,139,LYS,173.02,55.9,28.26,,,,,,,,,,,,,,,8.63,4.65,,1.47,1.28,,,,,,,,,,,,,,,,,,,,,,128.19,,,, +135,1IKOP,140,VAL,172.72,64.35,31.22,,,,,,,,,,24.17,,,,,7.73,3.94,2.71,,,,,,,,,,,,,,,,,,0.89,,,,,,122.07,,,, +136,1IKOP,141,GLY,170.37,46.6,,,,,,,,,,,,,,,,9.62,3.9764999999999997,,,,,,,,,,,,,,,,,,,,,,,,,115.49,,,, +137,1IKOP,142,GLN,171.26,55.54,32.42,,,,,,,,35.48,,,,,,,7.28,4.58,,1.79,,,,,,,,,,,,,,,,,2.33,,,,,,117.75,,,, +138,1IKOP,143,ASP,173.05,53.84,43.2,,,,,,,,,,,,,,,8.51,4.51,,2.52,2.65,,,,,,,,,,,,,,,,,,,,,,119.57,,,, +139,1IKOP,144,ALA,175.7,53.53,18.75,,,,,,,,,,,,,,,8.27,3.41,0.95,,,,,,,,,,,,,,,,,,,,,,,,126.94,,,, +140,1IKOP,145,SER,172.35,59.84,63.94,,,,,,,,,,,,,,,8.3,4.3,,3.82,3.87,,,,,,,,,,,,,,,,,,,,,,114.28,,,, +141,1IKOP,146,SER,171.82,59.11,64.12,,,,,,,,,,,,,,,8.02,4.41,,3.92,3.86,,,,,,,,,,,,,,,,,,,,,,117.48,,,, +142,1IKOP,147,ALA,175.52,53.26,19.4,,,,,,,,,,,,,,,8.1,4.31,1.41,,,,,,,,,,,,,,,,,,,,,,,,125.85,,,, +143,1IKOP,148,GLY,171.53,45.79,,,,,,,,,,,,,,,,8.3,3.81,,,,,,,,,,,,,,,,,,,,,,,,,108.0,,,, +144,1IKOP,149,SER,172.05,58.8,64.4,,,,,,,,,,,,,,,8.16,4.52,,3.88,,,,,,,,,,,,,,,,,,,,,,,115.64,,,, +145,1IKOP,150,THR,170.93,62.42,70.29,,,,,,,,,,,,,,,8.24,4.33,,,,,,,,,,,,,,,,,,,1.19,,,,,,116.49,,,, +146,1IKOP,151,ARG,178.17,58.04,31.65,44.69,,,,,,,30.0,,,,,,,7.62,4.2,,1.705,1.85,,3.18,,,,,,,,,,,,,,1.6,,,,,,127.8,,,, diff --git a/train_model/test_targets/1IOZA.csv b/train_model/test_targets/1IOZA.csv index e49ceb6..72b4b94 100644 --- a/train_model/test_targets/1IOZA.csv +++ b/train_model/test_targets/1IOZA.csv @@ -1,163 +1,173 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1IOZA,MET,1,8.01,,,,,119.79 -1IOZA,THR,2,8.67,,,,,122.57 -1IOZA,GLU,3,8.35,,,,,126.85 -1IOZA,TYR,4,8.74,,,,,121.83 -1IOZA,LYS,5,9.15,,,,,124.42 -1IOZA,LEU,6,9.47,,,,,126.53 -1IOZA,VAL,7,7.94,,,,,120.55 -1IOZA,VAL,8,9.01,,,,,129.04 -1IOZA,VAL,9,9.15,,,,,120.37 -1IOZA,GLY,10,7.12,,,,,107.42 -1IOZA,ALA,11,9.21,,,,,123.66 -1IOZA,GLY,12,8.62,,,,,106.23 -1IOZA,GLY,13,10.57,,,,,115.06 -1IOZA,VAL,14,7.67,,,,,113.3 -1IOZA,GLY,15,8.57,,,,,109.32 -1IOZA,LYS,16,10.57,,,,,125.31 -1IOZA,SER,17,9.29,,,,,120.34 -1IOZA,ALA,18,9.59,,,,,125.31 -1IOZA,LEU,19,9.01,,,,,120.25 -1IOZA,THR,20,7.66,,,,,116.81 -1IOZA,ILE,21,8.87,,,,,120.36 -1IOZA,GLN,22,7.83,,,,,120.96 -1IOZA,LEU,23,7.6,,,,,120.37 -1IOZA,ILE,24,8.14,,,,,114.05 -1IOZA,GLN,25,8.97,,,,,115.75 -1IOZA,ASN,26,7.91,,,,,116.46 -1IOZA,HIS,27,6.73,,,,,110.76 -1IOZA,PHE,28,8.59,,,,,122.3 -1IOZA,VAL,29,7.75,,,,,125.6 -1IOZA,ASP,30,7.92,,,,,122.13 -1IOZA,GLU,31,,,,,, -1IOZA,TYR,32,,,,,, -1IOZA,ASP,33,,,,,, -1IOZA,PRO,34,,,,,, -1IOZA,THR,35,9.02,,,,,109.34 -1IOZA,ILE,36,6.92,,,,,120.67 -1IOZA,GLU,37,8.52,,,,,133.86 -1IOZA,ASP,38,8.18,,,,,123.73 -1IOZA,SER,39,8.5,,,,,114.52 -1IOZA,TYR,40,9.13,,,,,122.08 -1IOZA,ARG,41,8.41,,,,,120.5 -1IOZA,LYS,42,8.57,,,,,121.5 -1IOZA,GLN,43,8.82,,,,,128.82 -1IOZA,VAL,44,9.1,,,,,121.52 -1IOZA,VAL,45,8.05,,,,,121.53 -1IOZA,ILE,46,8.26,,,,,125.64 -1IOZA,ASP,47,9.59,,,,,130.48 -1IOZA,GLY,48,8.3,,,,,103.38 -1IOZA,GLU,49,7.68,,,,,122.72 -1IOZA,THR,50,9.0,,,,,126.13 -1IOZA,CYS,51,9.39,,,,,124.66 -1IOZA,LEU,52,8.79,,,,,122.37 -1IOZA,LEU,53,9.02,,,,,123.61 -1IOZA,ASP,54,8.65,,,,,125.31 -1IOZA,ILE,55,9.18,,,,,123.78 -1IOZA,LEU,56,8.8,,,,,127.82 -1IOZA,ASP,57,8.57,,,,,129.29 -1IOZA,THR,58,6.73,,,,,110.28 -1IOZA,ALA,59,9.18,,,,,121.06 -1IOZA,GLY,60,8.385000000000002,,,,,109.5 -1IOZA,ARG,68,7.81,,,,,120.82 -1IOZA,ASP,69,8.08,,,,,118.33 -1IOZA,GLN,70,7.8,,,,,117.3 -1IOZA,TYR,71,8.22,,,,,119.43 -1IOZA,MET,72,8.52,,,,,119.44 -1IOZA,ARG,73,7.98,,,,,115.92 -1IOZA,THR,74,7.93,,,,,108.04 -1IOZA,GLY,75,7.99,,,,,111.03 -1IOZA,GLU,76,8.88,,,,,121.82 -1IOZA,GLY,77,7.17,,,,,100.77 -1IOZA,PHE,78,8.16,,,,,121.09 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+151,1IOZA,158,GLY,,,,,,,,,,,,,,,,,,8.908,,,,,,,,,,,,,,,,,,,,,,,,,,115.225,,,, +152,1IOZA,159,VAL,,,,,,,,,,,,,,,,,,7.066,,,,,,,,,,,,,,,,,,,,,,,,,,120.601,,,, +153,1IOZA,160,GLU,,,,,,,,,,,,,,,,,,8.234,,,,,,,,,,,,,,,,,,,,,,,,,,116.786,,,, +154,1IOZA,161,ASP,,,,,,,,,,,,,,,,,,8.135,,,,,,,,,,,,,,,,,,,,,,,,,,116.477,,,, +155,1IOZA,162,ALA,,,,,,,,,,,,,,,,,,8.593,,,,,,,,,,,,,,,,,,,,,,,,,,124.091,,,, +156,1IOZA,163,PHE,,,,,,,,,,,,,,,,,,7.243,,,,,,,,,,,,,,,,,,,,,,,,,,112.612,,,, +157,1IOZA,164,TYR,,,,,,,,,,,,,,,,,,9.649,,,,,,,,,,,,,,,,,,,,,,,,,,119.392,,,, +158,1IOZA,165,THR,,,,,,,,,,,,,,,,,,8.516,,,,,,,,,,,,,,,,,,,,,,,,,,117.134,,,, +159,1IOZA,166,LEU,,,,,,,,,,,,,,,,,,7.236,,,,,,,,,,,,,,,,,,,,,,,,,,121.663,,,, +160,1IOZA,167,VAL,,,,,,,,,,,,,,,,,,7.631,,,,,,,,,,,,,,,,,,,,,,,,,,119.337,,,, +161,1IOZA,168,ARG,,,,,,,,,,,,,,,,,,8.148,,,,,,,,,,,,,,,,,,,,,,,,,,119.342,,,, +162,1IOZA,169,GLU,,,,,,,,,,,,,,,,,,8.367,,,,,,,,,,,,,,,,,,,,,,,,,,119.6,,,, +163,1IOZA,170,ILE,,,,,,,,,,,,,,,,,,8.424,,,,,,,,,,,,,,,,,,,,,,,,,,123.22,,,, +164,1IOZA,171,ARG,,,,,,,,,,,,,,,,,,8.749,,,,,,,,,,,,,,,,,,,,,,,,,,119.634,,,, +165,1IOZA,172,GLN,,,,,,,,,,,,,,,,,,8.06,,,,,,,,,,,,,,,,,,,,,,,,,,116.39,,,, +166,1IOZA,173,HIS,,,,,,,,,,,,,,,,,,8.159,,,,,,,,,,,,,,,,,,,,,,,,,,120.375,,,, +167,1IOZA,174,LYS,,,,,,,,,,,,,,,,,,8.307,,,,,,,,,,,,,,,,,,,,,,,,,,118.195,,,, +168,1IOZA,175,LEU,,,,,,,,,,,,,,,,,,7.541,,,,,,,,,,,,,,,,,,,,,,,,,,118.085,,,, +169,1IOZA,176,ARG,,,,,,,,,,,,,,,,,,7.585,,,,,,,,,,,,,,,,,,,,,,,,,,118.357,,,, +170,1IOZA,177,LYS,,,,,,,,,,,,,,,,,,7.749,,,,,,,,,,,,,,,,,,,,,,,,,,120.833,,,, +171,1IOZA,178,LEU,,,,,,,,,,,,,,,,,,7.677,,,,,,,,,,,,,,,,,,,,,,,,,,128.854,,,, diff --git a/train_model/test_targets/1IP2A.csv b/train_model/test_targets/1IP2A.csv index 0456b42..88c2f37 100644 --- a/train_model/test_targets/1IP2A.csv +++ b/train_model/test_targets/1IP2A.csv @@ -1,131 +1,126 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1IP2A,LYS,1,,,,,, -1IP2A,VAL,2,8.9,,,,,126.86 -1IP2A,PHE,3,8.91,,,,,127.26 -1IP2A,GLU,4,8.44,,,,,120.99 -1IP2A,ARG,5,8.53,,,,,125.51 -1IP2A,CYS,6,8.9,,,,,114.58 -1IP2A,GLU,7,8.2,,,,,124.15 -1IP2A,LEU,8,8.59,,,,,121.48 -1IP2A,ALA,9,8.44,,,,,122.66 -1IP2A,ARG,10,8.46,,,,,114.63 -1IP2A,THR,11,7.86,,,,,118.22 -1IP2A,LEU,12,8.86,,,,,118.66 -1IP2A,LYS,13,8.24,,,,,119.0 -1IP2A,ARG,14,7.99,,,,,121.15 -1IP2A,LEU,15,7.55,,,,,116.54 -1IP2A,GLY,16,7.6,,,,,130.96 -1IP2A,MET,17,7.47,,,,,113.71 -1IP2A,ASP,18,9.0,,,,,118.11 -1IP2A,GLY,19,9.09,,,,,118.97 -1IP2A,TYR,20,7.96,,,,,125.91 -1IP2A,ARG,21,8.94,,,,,125.45 -1IP2A,GLY,22,7.88,,,,,127.75 -1IP2A,ILE,23,7.8,,,,,124.01 -1IP2A,SER,24,8.8,,,,,122.52 -1IP2A,LEU,25,8.93,,,,,121.49 -1IP2A,ALA,26,8.86,,,,,118.11 -1IP2A,ASN,27,7.79,,,,,116.48 -1IP2A,TRP,28,7.86,,,,,119.61 -1IP2A,MET,29,8.43,,,,,115.97 -1IP2A,CYS,30,8.05,,,,,119.35 -1IP2A,LEU,31,8.12,,,,,118.18 -1IP2A,ALA,32,8.43,,,,,118.65 -1IP2A,LYS,33,8.7,,,,,119.3 -1IP2A,TRP,34,7.74,,,,,117.52 -1IP2A,GLU,35,8.76,,,,,116.08 -1IP2A,SER,36,7.91,,,,,107.55 -1IP2A,GLY,37,8.12,,,,,115.4 -1IP2A,TYR,38,7.45,,,,,108.28 -1IP2A,ASN,39,7.16,,,,,116.89 -1IP2A,THR,40,9.24,,,,,114.9 -1IP2A,ARG,41,7.65,,,,,114.3 -1IP2A,ALA,42,6.83,,,,,122.32 -1IP2A,THR,43,8.21,,,,,113.09 -1IP2A,ASN,44,8.18,,,,,119.03 -1IP2A,TYR,45,8.85,,,,,126.79 -1IP2A,ASN,46,8.71,,,,,127.1 -1IP2A,ALA,47,,,,,, -1IP2A,ALA,48,,,,,, -1IP2A,ASP,49,,,,,, -1IP2A,ARG,50,8.04,,,,,115.5 -1IP2A,SER,51,8.16,,,,,116.12 -1IP2A,THR,52,8.55,,,,,114.83 -1IP2A,ASP,53,9.02,,,,,124.61 -1IP2A,TYR,54,9.25,,,,,117.95 -1IP2A,GLY,55,9.03,,,,,111.87 -1IP2A,ILE,56,9.3,,,,,121.3 -1IP2A,PHE,57,8.27,,,,,114.93 -1IP2A,GLN,58,7.88,,,,,113.06 -1IP2A,ILE,59,7.84,,,,,121.62 -1IP2A,ASN,60,8.78,,,,,128.1 -1IP2A,SER,61,9.07,,,,,116.61 -1IP2A,ARG,62,8.67,,,,,120.03 -1IP2A,TYR,63,7.36,,,,,114.2 -1IP2A,TRP,64,6.72,,,,,112.11 -1IP2A,CYS,65,7.53,,,,,109.22 -1IP2A,ASN,66,8.72,,,,, -1IP2A,ASP,67,,,,,, -1IP2A,GLY,68,8.4,,,,, -1IP2A,LYS,69,,,,,, -1IP2A,THR,70,8.28,,,,, -1IP2A,PRO,71,,,,,, -1IP2A,GLY,72,8.63,,,,,108.9 -1IP2A,ALA,73,7.65,,,,,123.01 -1IP2A,VAL,74,8.03,,,,,123.61 -1IP2A,ASN,75,8.8,,,,,115.12 -1IP2A,ALA,76,8.67,,,,,120.03 -1IP2A,CYS,77,9.01,,,,,110.11 -1IP2A,HIS,78,8.0,,,,,117.91 -1IP2A,LEU,79,9.09,,,,,118.06 -1IP2A,SER,80,8.68,,,,,116.49 -1IP2A,CYS,81,8.72,,,,,125.21 -1IP2A,SER,82,8.32,,,,,112.49 -1IP2A,ALA,83,8.01,,,,,125.87 -1IP2A,LEU,84,7.88,,,,,115.4 -1IP2A,LEU,85,7.24,,,,,116.5 -1IP2A,GLN,86,6.82,,,,,116.14 -1IP2A,ASP,87,8.7,,,,,119.66 -1IP2A,ASN,88,7.46,,,,,113.9 -1IP2A,ILE,89,8.19,,,,,117.84 -1IP2A,ALA,90,8.14,,,,,125.36 -1IP2A,ASP,91,9.0,,,,,118.24 -1IP2A,ALA,92,7.78,,,,,122.34 -1IP2A,VAL,93,8.72,,,,,117.79 -1IP2A,ALA,94,8.06,,,,,121.26 -1IP2A,CYS,95,8.43,,,,,115.97 -1IP2A,ALA,96,8.88,,,,,123.99 -1IP2A,LYS,97,7.99,,,,,113.84 -1IP2A,ARG,98,7.26,,,,,118.07 -1IP2A,VAL,99,8.48,,,,,123.17 -1IP2A,VAL,100,7.65,,,,,108.69 -1IP2A,ARG,101,7.62,,,,,118.81 -1IP2A,ASP,102,7.45,,,,, -1IP2A,PRO,103,,,,,, 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+10,1IP2A,12,LEU,,,,,,,,,,,,,,,,,,8.855,,,,,,,,,,,,,,,,,,,,,,,,,,116.98,,,, +11,1IP2A,13,LYS,,,,,,,,,,,,,,,,,,8.236,,,,,,,,,,,,,,,,,,,,,,,,,,117.32,,,, +12,1IP2A,14,ARG,,,,,,,,,,,,,,,,,,7.989,,,,,,,,,,,,,,,,,,,,,,,,,,119.47,,,, +13,1IP2A,15,LEU,,,,,,,,,,,,,,,,,,7.547,,,,,,,,,,,,,,,,,,,,,,,,,,114.86,,,, +14,1IP2A,16,GLY,,,,,,,,,,,,,,,,,,7.601,,,,,,,,,,,,,,,,,,,,,,,,,,129.28,,,, +15,1IP2A,17,MET,,,,,,,,,,,,,,,,,,7.467,,,,,,,,,,,,,,,,,,,,,,,,,,112.03,,,, +16,1IP2A,18,ASP,,,,,,,,,,,,,,,,,,9.001,,,,,,,,,,,,,,,,,,,,,,,,,,116.43,,,, +17,1IP2A,19,GLY,,,,,,,,,,,,,,,,,,9.089,,,,,,,,,,,,,,,,,,,,,,,,,,117.29,,,, +18,1IP2A,20,TYR,,,,,,,,,,,,,,,,,,7.956,,,,,,,,,,,,,,,,,,,,,,,,,,124.23,,,, +19,1IP2A,21,ARG,,,,,,,,,,,,,,,,,,8.939,,,,,,,,,,,,,,,,,,,,,,,,,,123.77,,,, +20,1IP2A,22,GLY,,,,,,,,,,,,,,,,,,7.878,,,,,,,,,,,,,,,,,,,,,,,,,,126.07,,,, +21,1IP2A,23,ILE,,,,,,,,,,,,,,,,,,7.8,,,,,,,,,,,,,,,,,,,,,,,,,,122.33,,,, +22,1IP2A,24,SER,,,,,,,,,,,,,,,,,,8.799,,,,,,,,,,,,,,,,,,,,,,,,,,120.84,,,, +23,1IP2A,25,LEU,,,,,,,,,,,,,,,,,,8.93,,,,,,,,,,,,,,,,,,,,,,,,,,119.81,,,, +24,1IP2A,26,ALA,,,,,,,,,,,,,,,,,,8.861,,,,,,,,,,,,,,,,,,,,,,,,,,116.43,,,, +25,1IP2A,27,ASN,,,,,,,,,,,,,,,,,,7.79,,,,,,,,,,,,,,,,,,,,,,,,,,114.8,,,, +26,1IP2A,28,TRP,,,,,,,,,,,,,,,,,,7.855,,,,,,,,,,,,,,,,,,,,,,,,,,117.93,,,, +27,1IP2A,29,MET,,,,,,,,,,,,,,,,,,8.428,,,,,,,,,,,,,,,,,,,,,,,,,,114.29,,,, +28,1IP2A,30,CYS,,,,,,,,,,,,,,,,,,8.048,,,,,,,,,,,,,,,,,,,,,,,,,,117.67,,,, +29,1IP2A,31,LEU,,,,,,,,,,,,,,,,,,8.124,,,,,,,,,,,,,,,,,,,,,,,,,,116.5,,,, +30,1IP2A,32,ALA,,,,,,,,,,,,,,,,,,8.425,,,,,,,,,,,,,,,,,,,,,,,,,,116.97,,,, +31,1IP2A,33,LYS,,,,,,,,,,,,,,,,,,8.703,,,,,,,,,,,,,,,,,,,,,,,,,,117.62,,,, +32,1IP2A,34,TRP,,,,,,,,,,,,,,,,,,7.74,,,,,,,,,,,,,,,,,,,,,,,,,,115.84,,,, +33,1IP2A,35,GLU,,,,,,,,,,,,,,,,,,8.761,,,,,,,,,,,,,,,,,,,,,,,,,,114.4,,,, +34,1IP2A,36,SER,,,,,,,,,,,,,,,,,,7.914,,,,,,,,,,,,,,,,,,,,,,,,,,105.87,,,, +35,1IP2A,37,GLY,,,,,,,,,,,,,,,,,,8.116,,,,,,,,,,,,,,,,,,,,,,,,,,113.72,,,, +36,1IP2A,38,TYR,,,,,,,,,,,,,,,,,,7.447,,,,,,,,,,,,,,,,,,,,,,,,,,106.6,,,, +37,1IP2A,39,ASN,,,,,,,,,,,,,,,,,,7.162,,,,,,,,,,,,,,,,,,,,,,,,,,115.21,,,, +38,1IP2A,40,THR,,,,,,,,,,,,,,,,,,9.238,,,,,,,,,,,,,,,,,,,,,,,,,,113.22,,,, +39,1IP2A,41,ARG,,,,,,,,,,,,,,,,,,7.653,,,,,,,,,,,,,,,,,,,,,,,,,,112.62,,,, +40,1IP2A,42,ALA,,,,,,,,,,,,,,,,,,6.829,,,,,,,,,,,,,,,,,,,,,,,,,,120.64,,,, +41,1IP2A,43,THR,,,,,,,,,,,,,,,,,,8.213,,,,,,,,,,,,,,,,,,,,,,,,,,111.41,,,, +42,1IP2A,44,ASN,,,,,,,,,,,,,,,,,,8.178,,,,,,,,,,,,,,,,,,,,,,,,,,117.35,,,, +43,1IP2A,45,TYR,,,,,,,,,,,,,,,,,,8.847,,,,,,,,,,,,,,,,,,,,,,,,,,125.11,,,, +44,1IP2A,46,ASN,,,,,,,,,,,,,,,,,,8.71,,,,,,,,,,,,,,,,,,,,,,,,,,125.42,,,, +45,1IP2A,47,ALA,,,,,,,,,,,,,,,,,,8.537,,,,,,,,,,,,,,,,,,,,,,,,,,123.51,,,, +46,1IP2A,48,GLY,,,,,,,,,,,,,,,,,,8.598,,,,,,,,,,,,,,,,,,,,,,,,,,127.14,,,, +47,1IP2A,49,ASP,,,,,,,,,,,,,,,,,,7.21,,,,,,,,,,,,,,,,,,,,,,,,,,114.32,,,, +48,1IP2A,50,ARG,,,,,,,,,,,,,,,,,,8.042,,,,,,,,,,,,,,,,,,,,,,,,,,113.82,,,, +49,1IP2A,51,SER,,,,,,,,,,,,,,,,,,8.164,,,,,,,,,,,,,,,,,,,,,,,,,,114.44,,,, +50,1IP2A,52,THR,,,,,,,,,,,,,,,,,,8.551,,,,,,,,,,,,,,,,,,,,,,,,,,113.15,,,, +51,1IP2A,53,ASP,,,,,,,,,,,,,,,,,,9.018,,,,,,,,,,,,,,,,,,,,,,,,,,122.93,,,, +52,1IP2A,54,TYR,,,,,,,,,,,,,,,,,,9.247,,,,,,,,,,,,,,,,,,,,,,,,,,116.27,,,, +53,1IP2A,55,GLY,,,,,,,,,,,,,,,,,,9.03,,,,,,,,,,,,,,,,,,,,,,,,,,110.19,,,, +54,1IP2A,56,ILE,,,,,,,,,,,,,,,,,,9.298,,,,,,,,,,,,,,,,,,,,,,,,,,119.62,,,, +55,1IP2A,57,PHE,,,,,,,,,,,,,,,,,,8.268,,,,,,,,,,,,,,,,,,,,,,,,,,113.25,,,, +56,1IP2A,58,GLN,,,,,,,,,,,,,,,,,,7.876,,,,,,,,,,,,,,,,,,,,,,,,,,111.38,,,, +57,1IP2A,59,ILE,,,,,,,,,,,,,,,,,,7.845,,,,,,,,,,,,,,,,,,,,,,,,,,119.94,,,, +58,1IP2A,60,ASN,,,,,,,,,,,,,,,,,,8.778,,,,,,,,,,,,,,,,,,,,,,,,,,126.42,,,, +59,1IP2A,61,SER,,,,,,,,,,,,,,,,,,9.066,,,,,,,,,,,,,,,,,,,,,,,,,,114.93,,,, +60,1IP2A,62,ARG,,,,,,,,,,,,,,,,,,8.673,,,,,,,,,,,,,,,,,,,,,,,,,,118.35,,,, +61,1IP2A,63,TYR,,,,,,,,,,,,,,,,,,7.361,,,,,,,,,,,,,,,,,,,,,,,,,,112.52,,,, +62,1IP2A,64,TRP,,,,,,,,,,,,,,,,,,6.719,,,,,,,,,,,,,,,,,,,,,,,,,,110.43,,,, +63,1IP2A,65,CYS,,,,,,,,,,,,,,,,,,7.529,,,,,,,,,,,,,,,,,,,,,,,,,,107.54,,,, +64,1IP2A,66,ASN,,,,,,,,,,,,,,,,,,8.718,,,,,,,,,,,,,,,,,,,,,,,,,,116.11,,,, +65,1IP2A,68,GLY,,,,,,,,,,,,,,,,,,8.397,,,,,,,,,,,,,,,,,,,,,,,,,,109.24,,,, +66,1IP2A,70,THR,,,,,,,,,,,,,,,,,,8.276,,,,,,,,,,,,,,,,,,,,,,,,,,120.5,,,, +67,1IP2A,72,GLY,,,,,,,,,,,,,,,,,,8.626,,,,,,,,,,,,,,,,,,,,,,,,,,107.22,,,, +68,1IP2A,73,ALA,,,,,,,,,,,,,,,,,,7.647,,,,,,,,,,,,,,,,,,,,,,,,,,121.33,,,, +69,1IP2A,74,VAL,,,,,,,,,,,,,,,,,,8.029,,,,,,,,,,,,,,,,,,,,,,,,,,121.93,,,, +70,1IP2A,75,ASN,,,,,,,,,,,,,,,,,,8.798,,,,,,,,,,,,,,,,,,,,,,,,,,113.44,,,, +71,1IP2A,76,ALA,,,,,,,,,,,,,,,,,,8.673,,,,,,,,,,,,,,,,,,,,,,,,,,118.35,,,, +72,1IP2A,77,CYS,,,,,,,,,,,,,,,,,,9.014,,,,,,,,,,,,,,,,,,,,,,,,,,108.43,,,, +73,1IP2A,78,HIS,,,,,,,,,,,,,,,,,,7.997,,,,,,,,,,,,,,,,,,,,,,,,,,116.23,,,, +74,1IP2A,79,LEU,,,,,,,,,,,,,,,,,,9.094,,,,,,,,,,,,,,,,,,,,,,,,,,116.38,,,, +75,1IP2A,80,SER,,,,,,,,,,,,,,,,,,8.676,,,,,,,,,,,,,,,,,,,,,,,,,,114.81,,,, +76,1IP2A,81,CYS,,,,,,,,,,,,,,,,,,8.716,,,,,,,,,,,,,,,,,,,,,,,,,,123.53,,,, +77,1IP2A,82,SER,,,,,,,,,,,,,,,,,,8.316,,,,,,,,,,,,,,,,,,,,,,,,,,110.81,,,, +78,1IP2A,83,ALA,,,,,,,,,,,,,,,,,,8.012,,,,,,,,,,,,,,,,,,,,,,,,,,124.19,,,, +79,1IP2A,84,LEU,,,,,,,,,,,,,,,,,,7.881,,,,,,,,,,,,,,,,,,,,,,,,,,113.72,,,, +80,1IP2A,85,LEU,,,,,,,,,,,,,,,,,,7.242,,,,,,,,,,,,,,,,,,,,,,,,,,114.82,,,, +81,1IP2A,86,GLN,,,,,,,,,,,,,,,,,,6.817,,,,,,,,,,,,,,,,,,,,,,,,,,114.46,,,, +82,1IP2A,87,ASP,,,,,,,,,,,,,,,,,,8.702,,,,,,,,,,,,,,,,,,,,,,,,,,117.98,,,, +83,1IP2A,88,ASN,,,,,,,,,,,,,,,,,,7.458,,,,,,,,,,,,,,,,,,,,,,,,,,112.22,,,, +84,1IP2A,89,ILE,,,,,,,,,,,,,,,,,,8.187,,,,,,,,,,,,,,,,,,,,,,,,,,116.16,,,, +85,1IP2A,90,ALA,,,,,,,,,,,,,,,,,,8.14,,,,,,,,,,,,,,,,,,,,,,,,,,123.68,,,, +86,1IP2A,91,ASP,,,,,,,,,,,,,,,,,,8.996,,,,,,,,,,,,,,,,,,,,,,,,,,116.56,,,, +87,1IP2A,92,ALA,,,,,,,,,,,,,,,,,,7.782,,,,,,,,,,,,,,,,,,,,,,,,,,120.66,,,, +88,1IP2A,93,VAL,,,,,,,,,,,,,,,,,,8.718,,,,,,,,,,,,,,,,,,,,,,,,,,116.11,,,, +89,1IP2A,94,ALA,,,,,,,,,,,,,,,,,,8.056,,,,,,,,,,,,,,,,,,,,,,,,,,119.58,,,, +90,1IP2A,95,CYS,,,,,,,,,,,,,,,,,,8.428,,,,,,,,,,,,,,,,,,,,,,,,,,114.29,,,, +91,1IP2A,96,ALA,,,,,,,,,,,,,,,,,,8.875,,,,,,,,,,,,,,,,,,,,,,,,,,122.31,,,, +92,1IP2A,97,LYS,,,,,,,,,,,,,,,,,,7.992,,,,,,,,,,,,,,,,,,,,,,,,,,112.16,,,, +93,1IP2A,98,ARG,,,,,,,,,,,,,,,,,,7.264,,,,,,,,,,,,,,,,,,,,,,,,,,116.39,,,, +94,1IP2A,99,VAL,,,,,,,,,,,,,,,,,,8.484,,,,,,,,,,,,,,,,,,,,,,,,,,121.49,,,, +95,1IP2A,100,VAL,,,,,,,,,,,,,,,,,,7.647,,,,,,,,,,,,,,,,,,,,,,,,,,107.01,,,, +96,1IP2A,101,ARG,,,,,,,,,,,,,,,,,,7.615,,,,,,,,,,,,,,,,,,,,,,,,,,117.13,,,, +97,1IP2A,102,ASP,,,,,,,,,,,,,,,,,,7.448,,,,,,,,,,,,,,,,,,,,,,,,,,119.48,,,, +98,1IP2A,104,GLN,,,,,,,,,,,,,,,,,,8.546,,,,,,,,,,,,,,,,,,,,,,,,,,111.6,,,, +99,1IP2A,105,GLY,,,,,,,,,,,,,,,,,,8.155,,,,,,,,,,,,,,,,,,,,,,,,,,106.64,,,, +100,1IP2A,106,ILE,,,,,,,,,,,,,,,,,,8.502,,,,,,,,,,,,,,,,,,,,,,,,,,124.39,,,, +101,1IP2A,107,ARG,,,,,,,,,,,,,,,,,,7.364,,,,,,,,,,,,,,,,,,,,,,,,,,114.61,,,, +102,1IP2A,108,ALA,,,,,,,,,,,,,,,,,,7.276,,,,,,,,,,,,,,,,,,,,,,,,,,118.09,,,, +103,1IP2A,109,TRP,,,,,,,,,,,,,,,,,,7.528,,,,,,,,,,,,,,,,,,,,,,,,,,114.2,,,, +104,1IP2A,110,VAL,,,,,,,,,,,,,,,,,,8.894,,,,,,,,,,,,,,,,,,,,,,,,,,126.29,,,, +105,1IP2A,111,ALA,,,,,,,,,,,,,,,,,,8.743,,,,,,,,,,,,,,,,,,,,,,,,,,117.56,,,, +106,1IP2A,112,TRP,,,,,,,,,,,,,,,,,,7.388,,,,,,,,,,,,,,,,,,,,,,,,,,112.6,,,, +107,1IP2A,113,ARG,,,,,,,,,,,,,,,,,,7.82,,,,,,,,,,,,,,,,,,,,,,,,,,117.01,,,, +108,1IP2A,114,ASN,,,,,,,,,,,,,,,,,,7.927,,,,,,,,,,,,,,,,,,,,,,,,,,110.94,,,, +109,1IP2A,115,ARG,,,,,,,,,,,,,,,,,,7.839,,,,,,,,,,,,,,,,,,,,,,,,,,111.85,,,, +110,1IP2A,116,CYS,,,,,,,,,,,,,,,,,,7.361,,,,,,,,,,,,,,,,,,,,,,,,,,112.52,,,, +111,1IP2A,117,GLN,,,,,,,,,,,,,,,,,,6.701,,,,,,,,,,,,,,,,,,,,,,,,,,118.75,,,, +112,1IP2A,118,ASN,,,,,,,,,,,,,,,,,,9.115,,,,,,,,,,,,,,,,,,,,,,,,,,117.58,,,, +113,1IP2A,119,ARG,,,,,,,,,,,,,,,,,,7.48,,,,,,,,,,,,,,,,,,,,,,,,,,114.35,,,, +114,1IP2A,120,ASP,,,,,,,,,,,,,,,,,,8.469,,,,,,,,,,,,,,,,,,,,,,,,,,117.24,,,, +115,1IP2A,121,VAL,,,,,,,,,,,,,,,,,,8.526,,,,,,,,,,,,,,,,,,,,,,,,,,116.72,,,, +116,1IP2A,122,ARG,,,,,,,,,,,,,,,,,,8.317,,,,,,,,,,,,,,,,,,,,,,,,,,120.94,,,, +117,1IP2A,123,GLN,,,,,,,,,,,,,,,,,,8.765,,,,,,,,,,,,,,,,,,,,,,,,,,113.69,,,, +118,1IP2A,124,TYR,,,,,,,,,,,,,,,,,,7.611,,,,,,,,,,,,,,,,,,,,,,,,,,114.48,,,, +119,1IP2A,125,VAL,,,,,,,,,,,,,,,,,,7.317,,,,,,,,,,,,,,,,,,,,,,,,,,127.43,,,, +120,1IP2A,126,GLN,,,,,,,,,,,,,,,,,,7.414,,,,,,,,,,,,,,,,,,,,,,,,,,122.34,,,, +121,1IP2A,127,GLY,,,,,,,,,,,,,,,,,,9.184,,,,,,,,,,,,,,,,,,,,,,,,,,111.24,,,, +122,1IP2A,128,CYS,,,,,,,,,,,,,,,,,,7.676,,,,,,,,,,,,,,,,,,,,,,,,,,112.08,,,, +123,1IP2A,129,GLY,,,,,,,,,,,,,,,,,,8.906,,,,,,,,,,,,,,,,,,,,,,,,,,109.42,,,, +124,1IP2A,130,VAL,,,,,,,,,,,,,,,,,,7.474,,,,,,,,,,,,,,,,,,,,,,,,,,114.95,,,, diff --git a/train_model/test_targets/1IV9A.csv b/train_model/test_targets/1IV9A.csv index 9714423..3866e0b 100644 --- a/train_model/test_targets/1IV9A.csv +++ b/train_model/test_targets/1IV9A.csv @@ -1,97 +1,91 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1IV9A,GLY,1,,,,,, -1IV9A,GLU,2,8.26,4.23,,,,118.72 -1IV9A,TRP,3,8.2,4.7,,,,118.82 -1IV9A,GLU,4,9.41,4.8,,,,123.0 -1IV9A,ILE,5,9.2,4.82,,,,121.25 -1IV9A,ILE,6,8.22,4.73,,,,120.22 -1IV9A,ASP,7,8.65,4.72,,,,120.39 -1IV9A,ILE,8,8.6,5.21,,,,126.62 -1IV9A,GLY,9,8.21,,,,, -1IV9A,PRO,10,,4.46,,,, -1IV9A,PHE,11,8.53,4.22,,,,120.7 -1IV9A,THR,12,7.68,3.7,,,,113.95 -1IV9A,GLN,13,8.52,4.21,,,,121.2 -1IV9A,ASN,14,8.0,4.2,,,,116.6 -1IV9A,LEU,15,7.35,3.7,,,,121.67 -1IV9A,GLY,16,7.83,,,,,106.33 -1IV9A,LYS,17,7.4,2.9,,,,122.57 -1IV9A,PHE,18,7.48,4.23,,,,119.19 -1IV9A,ALA,19,8.13,3.5,,,,119.96 -1IV9A,VAL,20,7.78,2.93,,,,115.94 -1IV9A,ASP,21,8.59,3.82,,,,122.5 -1IV9A,GLU,22,8.25,3.62,,,,118.25 -1IV9A,GLU,23,8.38,3.83,,,,123.18 -1IV9A,ASN,24,8.79,4.48,,,,121.55 -1IV9A,LYS,25,7.18,3.92,,,,118.91 -1IV9A,ILE,26,7.21,3.73,,,,119.02 -1IV9A,GLY,27,8.19,,,,,104.24 -1IV9A,GLN,28,7.0,3.83,,,,119.49 -1IV9A,TYR,29,8.6,4.7,,,,116.7 -1IV9A,GLY,30,7.26,,,,,106.44 -1IV9A,ARG,31,8.46,3.7,,,,122.8 -1IV9A,LEU,32,9.45,4.8,,,,126.15 -1IV9A,THR,33,8.43,4.15,,,,117.33 -1IV9A,PHE,34,9.4,4.12,,,,117.67 -1IV9A,ASN,35,8.38,4.71,,,,125.48 -1IV9A,LYS,36,7.13,4.4,,,,110.32 -1IV9A,VAL,37,9.27,4.98,,,,121.48 -1IV9A,ILE,38,7.82,4.76,,,,117.74 -1IV9A,ARG,39,8.7,4.74,,,, -1IV9A,PRO,40,,4.32,,,, -1IV9A,CYS,41,8.98,4.93,,,,124.71 -1IV9A,MET,42,8.19,5.72,,,,124.08 -1IV9A,LYS,43,9.71,5.42,,,,123.2 -1IV9A,LYS,44,9.38,4.6,,,,130.06 -1IV9A,THR,45,8.61,4.72,,,,119.12 -1IV9A,ILE,46,8.54,3.9,,,,127.3 -1IV9A,TYR,47,8.81,4.77,,,,126.66 -1IV9A,GLU,48,,,,,, -1IV9A,GLU,49,8.38,3.83,,,,123.18 -1IV9A,ASN,50,,,,,, -1IV9A,GLY,51,,,,,, -1IV9A,PHE,52,,,,,, -1IV9A,ARG,53,,,,,, -1IV9A,GLU,54,7.92,4.42,,,,120.38 -1IV9A,ILE,55,8.28,3.26,,,,126.03 -1IV9A,LYS,56,9.06,4.26,,,,127.09 -1IV9A,GLY,57,7.54,,,,,106.69 -1IV9A,TYR,58,8.99,5.5,,,,115.25 -1IV9A,GLU,59,9.04,5.2,,,,123.25 -1IV9A,TYR,60,9.55,5.87,,,,119.0 -1IV9A,GLN,61,9.17,5.23,,,,120.9 -1IV9A,LEU,62,9.32,5.21,,,,123.43 -1IV9A,TYR,63,9.58,5.5,,,,120.12 -1IV9A,VAL,64,9.94,4.83,,,,124.8 -1IV9A,TYR,65,9.47,5.5,,,,127.26 -1IV9A,ALA,66,9.89,5.04,,,,127.86 -1IV9A,SER,67,9.43,4.08,,,,127.5 -1IV9A,ASP,68,9.13,3.88,,,,110.07 -1IV9A,LYS,69,8.24,4.5,,,,121.13 -1IV9A,LEU,70,8.07,4.2,,,,122.85 -1IV9A,PHE,71,9.02,5.23,,,,123.72 -1IV9A,ARG,72,8.64,4.77,,,,123.47 -1IV9A,ALA,73,9.58,4.14,,,,129.8 -1IV9A,ASP,74,8.63,6.2,,,, -1IV9A,ILE,75,9.5,5.3,,,, -1IV9A,SER,76,9.46,5.5,,,,120.55 -1IV9A,GLU,77,8.93,5.32,,,,121.88 -1IV9A,ASP,78,8.66,4.72,,,,127.66 -1IV9A,TYR,79,8.53,4.12,,,,127.92 -1IV9A,LYS,80,8.46,3.87,,,,116.06 -1IV9A,THR,81,8.26,4.29,,,,116.14 -1IV9A,ARG,82,7.7,4.22,,,,115.72 -1IV9A,GLY,83,8.29,,,,,106.47 -1IV9A,ARG,84,8.41,5.51,,,,123.38 -1IV9A,LYS,85,8.6,4.72,,,,117.8 -1IV9A,LEU,86,9.32,5.24,,,,124.09 -1IV9A,LEU,87,9.24,4.38,,,,128.94 -1IV9A,ARG,88,7.58,4.58,,,,113.87 -1IV9A,PHE,89,8.68,5.03,,,,126.31 -1IV9A,ASN,90,8.89,5.49,,,,124.25 -1IV9A,GLY,91,8.21,,,,, -1IV9A,PRO,92,,4.63,,,, -1IV9A,VAL,93,8.12,4.63,,,, -1IV9A,PRO,94,,,,,, -1IV9A,PRO,95,,,,,, -1IV9A,PRO,96,,,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1IV9A,2,GLU,,,,,,,,,,,,,,,,,,8.26,4.23,,0.83,0.83,,,,,,,,,,,,,,,,,,,,,,118.72,,,, +1,1IV9A,3,TRP,,,,,,,,,,,,,,,,,,8.2,4.7,,3.0,3.0,7.22,,,,,,10.1,,,,,,,,,,,,,,,118.82,,,, +2,1IV9A,4,GLU,,,,,,,,,,,,,,,,,,9.41,4.8,,1.98,1.98,,,,,,,,,,,,,,,,2.3,2.3,,,,,123.0,,,, +3,1IV9A,5,ILE,,,,,,,,,,,,,,,,,,9.2,4.82,,,,,,,,,,,,,,,,,0.95,0.95,,,,,,,121.25,,,, +4,1IV9A,6,ILE,,,,,,,,,,,,,,,,,,8.22,4.73,2.72,,,2.56,,,,,,,,,,,,,2.0,2.0,,,,,,,120.22,,,, +5,1IV9A,7,ASP,,,,,,,,,,,,,,,,,,8.65,4.72,,1.4,1.4,,,,,,,,,,,,,,,,,,,,,,120.39,,,, +6,1IV9A,8,ILE,,,,,,,,,,,,,,,,,,8.6,5.21,1.5,,,,,,,,,,,,,,,,0.57,0.57,,,,,,,126.62,,,, +7,1IV9A,9,GLY,,,,,,,,,,,,,,,,,,8.21,4.23,,,,,,,,,,,,,,,,,,,,,,,,,105.93,,,, +8,1IV9A,10,PRO,,,,,,,,,,,,,,,,,,,4.46,,2.05,2.05,,3.66,,,3.66,,,,,,,,,,,1.97,1.97,,,,,,,,, +9,1IV9A,11,PHE,,,,,,,,,,,,,,,,,,8.53,4.22,,2.1,2.1,7.1,7.1,,,,,,,,,,,,,,,,,,,,120.7,,,, +10,1IV9A,12,THR,,,,,,,,,,,,,,,,,,7.68,3.7,4.23,,,,,,,,,,,,,,,,,,1.41,,,,,,113.95,,,, +11,1IV9A,13,GLN,,,,,,,,,,,,,,,,,,8.52,4.21,,2.63,2.63,,,,,,,,,,,,,,,,,,,,,,121.2,,,, +12,1IV9A,14,ASN,,,,,,,,,,,,,,,,,,8.0,4.2,,2.75,2.58,,,,,,,,,,,,,,,,,,,,,,116.6,,,, +13,1IV9A,15,LEU,,,,,,,,,,,,,,,,,,7.35,3.7,,1.8,1.8,0.09,0.09,,,,,,,,,,1.0,,,,,,,,,,121.67,,,, +14,1IV9A,16,GLY,,,,,,,,,,,,,,,,,,7.83,3.38,,,,,,,,,,,,,,,,,,,,,,,,,106.33,,,, +15,1IV9A,17,LYS,,,,,,,,,,,,,,,,,,7.4,2.9,,1.22,1.22,,1.53,,,1.53,,,2.97,2.97,,,,,,,0.78,0.78,,,,,122.57,,,, +16,1IV9A,18,PHE,,,,,,,,,,,,,,,,,,7.48,4.23,,3.22,3.22,,,,,,,,,,,,,,,,,,,,,,119.19,,,, +17,1IV9A,19,ALA,,,,,,,,,,,,,,,,,,8.13,3.5,,,,,,,,,,,,,,,,,,,,,,,,,119.96,,,, +18,1IV9A,20,VAL,,,,,,,,,,,,,,,,,,7.78,2.93,2.0,,,,,,,,,,,,,,,0.7,,,0.7,,,,,,115.94,,,, +19,1IV9A,21,ASP,,,,,,,,,,,,,,,,,,8.59,3.82,,,,,,,,,,,,,,,,,,,,,,,,,122.5,,,, +20,1IV9A,22,GLU,,,,,,,,,,,,,,,,,,8.25,3.62,,0.92,0.92,,,,,,,,,,,,,,,,1.66,1.34,,,,,118.25,,,, +21,1IV9A,23,GLU,,,,,,,,,,,,,,,,,,8.38,3.83,,,,,,,,,,,,,,,,,,,,,,,,,123.18,,,, +22,1IV9A,24,ASN,,,,,,,,,,,,,,,,,,8.79,4.48,,2.62,2.82,,,,,,,,,,,,,,,,,,,,,,121.55,,,, +23,1IV9A,25,LYS,,,,,,,,,,,,,,,,,,7.18,3.92,,1.84,1.84,,,,,,,,,,,,,,,,,,,,,,118.91,,,, +24,1IV9A,26,ILE,,,,,,,,,,,,,,,,,,7.21,3.73,1.87,,,,,,,,,,,,,,,,1.02,1.82,,,,,,,119.02,,,, +25,1IV9A,27,GLY,,,,,,,,,,,,,,,,,,8.19,3.825,,,,,,,,,,,,,,,,,,,,,,,,,104.24,,,, +26,1IV9A,28,GLN,,,,,,,,,,,,,,,,,,7.0,3.83,,1.6,1.6,,,,,,,,,,,,,,,,1.8,1.8,,,,,119.49,,,, +27,1IV9A,29,TYR,,,,,,,,,,,,,,,,,,8.6,4.7,,3.38,3.38,,,,,,,,,,,,,,,,,,,,,,116.7,,,, +28,1IV9A,30,GLY,,,,,,,,,,,,,,,,,,7.26,3.83,,,,,,,,,,,,,,,,,,,,,,,,,106.44,,,, +29,1IV9A,31,ARG,,,,,,,,,,,,,,,,,,8.46,3.7,,,,,,,,,,,,,,,,,,,,,,,,,122.8,,,, +30,1IV9A,32,LEU,,,,,,,,,,,,,,,,,,9.45,4.8,,1.74,1.74,0.8,0.8,,,,,,,,,,1.32,,,,,,,,,,126.15,,,, +31,1IV9A,33,THR,,,,,,,,,,,,,,,,,,8.43,4.15,3.92,,,,,,,,,,,,,,,,,,0.8,,,,,,117.33,,,, +32,1IV9A,34,PHE,,,,,,,,,,,,,,,,,,9.4,4.12,,,,,,,,,,,,,,,,,,,,,,,,,117.67,,,, +33,1IV9A,35,ASN,,,,,,,,,,,,,,,,,,8.38,4.71,,2.7,2.5,,,,,,,,,,,,,,,,,,,,,,125.48,,,, +34,1IV9A,36,LYS,,,,,,,,,,,,,,,,,,7.13,4.4,,,,,,,,,,,,,,,,,,,,,,,,,110.32,,,, +35,1IV9A,37,VAL,,,,,,,,,,,,,,,,,,9.27,4.98,1.92,,,,,,,,,,,,,,,1.12,,,1.22,,,,,,121.48,,,, +36,1IV9A,38,ILE,,,,,,,,,,,,,,,,,,7.82,4.76,2.0,,,8.8,,,,,,,,,,,,,0.9,0.6,,,,,,,117.74,,,, +37,1IV9A,39,ARG,,,,,,,,,,,,,,,,,,8.7,4.74,,,,,,,,,,,,,,,,,,,,,,,,,124.18,,,, +38,1IV9A,40,PRO,,,,,,,,,,,,,,,,,,,4.32,,2.11,2.22,,3.63,,,3.63,,,,,,,,,,,1.98,1.98,,,,,,,,, +39,1IV9A,41,CYS,,,,,,,,,,,,,,,,,,8.98,4.93,,2.8,2.88,,,,,,,,,,,,1.92,,,,,,,,,,124.71,,,, +40,1IV9A,42,MET,,,,,,,,,,,,,,,,,,8.19,5.72,,1.78,1.78,,,,,,,,,,,,,,,,2.12,2.12,,,,,124.08,,,, +41,1IV9A,43,LYS,,,,,,,,,,,,,,,,,,9.71,5.42,,1.53,1.53,,,,,,,,,,,,,,,,,,,,,,123.2,,,, +42,1IV9A,44,LYS,,,,,,,,,,,,,,,,,,9.38,4.6,,,,,,,,,,,,,,,,,,,0.65,0.65,,,,,130.06,,,, +43,1IV9A,45,THR,,,,,,,,,,,,,,,,,,8.61,4.72,4.19,,,,,,,,,,,,,,,,,,1.3,,,,,,119.12,,,, +44,1IV9A,46,ILE,,,,,,,,,,,,,,,,,,8.54,3.9,1.35,,,0.41,,,,,,,,,,,,,0.9,0.9,,,,,,,127.3,,,, +45,1IV9A,47,TYR,,,,,,,,,,,,,,,,,,8.81,4.77,,2.92,2.49,6.51,6.51,,,,,6.8,6.8,,,,,,,,,,,,,,126.66,,,, +46,1IV9A,48,GLU,,,,,,,,,,,,,,,,,,9.14,4.4,,1.76,1.76,,,,,,,,,,,,,,,,2.15,2.15,,,,,122.26,,,, +47,1IV9A,49,ASN,,,,,,,,,,,,,,,,,,8.49,4.4,,1.82,1.82,,,,,,,,,,,,,,,,,,,,,,116.7,,,, +48,1IV9A,50,GLU,,,,,,,,,,,,,,,,,,8.72,3.72,,2.06,2.06,,,,,,,,,,,,,,,,2.27,2.27,,,,,115.32,,,, +49,1IV9A,51,ARG,,,,,,,,,,,,,,,,,,8.22,4.31,,1.82,1.69,,,,,,,,,,,,,,,,1.56,1.56,,,,,112.5,,,, +50,1IV9A,52,GLU,,,,,,,,,,,,,,,,,,7.92,4.42,,1.85,1.85,,,,,,,,,,,,,,,,,,,,,,120.38,,,, +51,1IV9A,53,ILE,,,,,,,,,,,,,,,,,,8.28,3.26,0.4,,,,,,,,,,,,,,,,0.2,0.2,,,,,,,126.03,,,, +52,1IV9A,54,LYS,,,,,,,,,,,,,,,,,,9.06,4.26,,1.34,1.34,,,,,,,,,,,,,,,,1.48,1.48,,,,,127.09,,,, +53,1IV9A,55,GLY,,,,,,,,,,,,,,,,,,7.54,3.92,,,,,,,,,,,,,,,,,,,,,,,,,106.69,,,, +54,1IV9A,56,TYR,,,,,,,,,,,,,,,,,,8.99,5.5,,2.23,2.23,6.97,6.97,,,,,6.75,6.75,,,,,,,,,,,,,,115.25,,,, +55,1IV9A,57,GLU,,,,,,,,,,,,,,,,,,9.04,5.2,,1.9,1.9,,,,,,,,,,,,,,,,,,,,,,123.25,,,, +56,1IV9A,58,TYR,,,,,,,,,,,,,,,,,,9.55,5.87,,2.67,2.79,6.84,6.84,,,,,7.14,7.14,,,,,,,,,,,,,,119.0,,,, +57,1IV9A,59,GLN,,,,,,,,,,,,,,,,,,9.17,5.23,,1.7,1.2,,,,,,,,,,,,,,,,2.6,2.6,,,,,120.9,,,, +58,1IV9A,60,LEU,,,,,,,,,,,,,,,,,,9.32,5.21,,1.78,1.78,,,,,,,,,,,,0.92,,,,,,,,,,123.43,,,, +59,1IV9A,61,TYR,,,,,,,,,,,,,,,,,,9.58,5.5,,2.6,2.6,6.9,6.9,,,,,6.5,6.5,,,,,,,,,,,,,,120.12,,,, +60,1IV9A,62,VAL,,,,,,,,,,,,,,,,,,9.94,4.83,1.6,,,,,,,,,,,,,,,,,,,,,,,,124.8,,,, +61,1IV9A,63,TYR,,,,,,,,,,,,,,,,,,9.47,5.5,,2.67,2.67,6.67,6.67,,,,,6.83,6.83,,,,,,,,,,,,,,127.26,,,, +62,1IV9A,64,ALA,,,,,,,,,,,,,,,,,,9.89,5.04,1.28,,,,,,,,,,,,,,,,,,,,,,,,127.86,,,, +63,1IV9A,65,SER,,,,,,,,,,,,,,,,,,9.43,4.08,,3.88,3.88,,,,,,,,,,,,,,,,,,,,,,127.5,,,, +64,1IV9A,66,ASP,,,,,,,,,,,,,,,,,,9.13,3.88,,2.81,2.81,,,,,,,,,,,,,,,,,,,,,,110.07,,,, +65,1IV9A,67,LYS,,,,,,,,,,,,,,,,,,8.24,4.5,,1.8,1.8,,1.04,,,1.04,,,,,,,,,,,1.34,1.34,,,,,121.13,,,, +66,1IV9A,68,LEU,,,,,,,,,,,,,,,,,,8.07,4.2,,1.86,1.86,0.45,0.45,,,,,,,,,,,,,,,,,,,,122.85,,,, +67,1IV9A,69,PHE,,,,,,,,,,,,,,,,,,9.02,5.23,,1.92,1.92,6.86,6.86,,,,,7.27,7.27,,,,,,,,,,,,,,123.72,,,, +68,1IV9A,70,ARG,,,,,,,,,,,,,,,,,,8.64,4.77,,1.83,1.83,,,,,,,,,,,,,,,,1.1,1.1,,,,,123.47,,,, +69,1IV9A,71,ALA,,,,,,,,,,,,,,,,,,9.58,4.14,1.42,,,,,,,,,,,,,,,,,,,,,,,,129.8,,,, +70,1IV9A,72,ASP,,,,,,,,,,,,,,,,,,8.63,6.2,,2.61,2.61,,,,,,,,,,,,,,,,,,,,,,121.66,,,, +71,1IV9A,73,ILE,,,,,,,,,,,,,,,,,,9.5,5.3,1.89,,,,,,,,,,,,,,,,1.32,1.32,1.07,,,,,,,,,, +72,1IV9A,74,SER,,,,,,,,,,,,,,,,,,9.46,5.5,,3.78,4.08,,,,,,,,,,,,,,,,,,,,,,120.55,,,, +73,1IV9A,75,GLU,,,,,,,,,,,,,,,,,,8.93,5.32,,2.37,2.37,,,,,,,,,,,,,,,,2.2,2.2,,,,,121.88,,,, +74,1IV9A,76,ASP,,,,,,,,,,,,,,,,,,8.66,4.72,,2.63,2.63,,,,,,,,,,,,,,,,,,,,,,127.66,,,, +75,1IV9A,77,TYR,,,,,,,,,,,,,,,,,,8.53,4.12,,2.7,2.35,6.94,6.94,,,,,6.86,6.86,,,,,,,,,,,,,,127.92,,,, +76,1IV9A,78,LYS,,,,,,,,,,,,,,,,,,8.46,3.87,,1.65,1.65,,1.7,,,1.6,,,,,,,,,,,1.4,1.4,,,,,116.06,,,, +77,1IV9A,79,THR,,,,,,,,,,,,,,,,,,8.26,4.29,3.91,,,,,,,,,,,,,,,,,,1.45,,,,,,116.14,,,, +78,1IV9A,80,ARG,,,,,,,,,,,,,,,,,,7.7,4.22,,2.09,2.09,,3.07,,,3.07,6.99,,,,,,,,,,1.46,1.46,,,,,115.72,,,, +79,1IV9A,81,GLY,,,,,,,,,,,,,,,,,,8.29,3.715,,,,,,,,,,,,,,,,,,,,,,,,,106.47,,,, +80,1IV9A,82,ARG,,,,,,,,,,,,,,,,,,8.41,5.51,,0.91,0.91,,2.4,,,2.4,7.22,,,,,,,,,,1.2,1.2,,,,,123.38,,,, +81,1IV9A,83,LYS,,,,,,,,,,,,,,,,,,8.6,4.72,,1.68,1.68,,1.7,,,1.7,,,3.02,3.02,,,,,,,1.4,1.4,,,,,117.8,,,, +82,1IV9A,84,LEU,,,,,,,,,,,,,,,,,,9.32,5.24,,1.72,1.72,,,,,,,,,,,,,,,,,,,,,,124.09,,,, +83,1IV9A,85,LEU,,,,,,,,,,,,,,,,,,9.24,4.38,,1.7,1.7,0.9,0.7,,,,,,,,,,1.44,,,,,,,,,,128.94,,,, +84,1IV9A,86,ARG,,,,,,,,,,,,,,,,,,7.58,4.58,,1.95,1.7,,3.4,,,3.4,7.28,,,,,,,,,,1.5,1.5,,,,,113.87,,,, +85,1IV9A,87,PHE,,,,,,,,,,,,,,,,,,8.68,5.03,,3.32,3.32,6.72,6.72,,,,,5.82,5.82,,,,,,,,,,,,,,126.31,,,, +86,1IV9A,88,ASN,,,,,,,,,,,,,,,,,,8.89,5.49,,2.61,2.61,,,,,,,,,,,,,,,,,,,,,,124.25,,,, +87,1IV9A,89,GLY,,,,,,,,,,,,,,,,,,8.21,4.045,,,,,,,,,,,,,,,,,,,,,,,,,107.48,,,, +88,1IV9A,90,PRO,,,,,,,,,,,,,,,,,,,4.63,,2.12,2.38,,3.86,,,3.86,,,,,,,,,,,2.07,2.07,,,,,,,,, +89,1IV9A,91,VAL,,,,,,,,,,,,,,,,,,8.12,4.63,1.91,,,,,,,,,,,,,,,0.9,,,0.9,,,,,,115.21,,,, diff --git a/train_model/test_targets/1J1VA.csv b/train_model/test_targets/1J1VA.csv index c20a585..4318c9f 100644 --- a/train_model/test_targets/1J1VA.csv +++ b/train_model/test_targets/1J1VA.csv @@ -1,92 +1,96 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1J1VA,VAL,374,8.62,4.44,174.89,61.66,32.86,124.1 -1J1VA,THR,375,8.1,4.82,176.19,59.06,71.36,113.6 -1J1VA,ILE,376,9.29,3.52,177.79,65.86,36.36,121.3 -1J1VA,ASP,377,8.48,4.18,177.99,57.36,40.66,118.9 -1J1VA,ASN,378,7.8,4.54,179.09,55.96,38.56,117.3 -1J1VA,ILE,379,8.11,3.54,177.39,66.56,38.16,122.1 -1J1VA,GLN,380,8.64,3.54,177.19,59.86,27.16,116.7 -1J1VA,LYS,381,8.11,3.8,178.89,59.76,32.56,117.3 -1J1VA,THR,382,8.27,4.13,176.99,66.96,67.56,116.4 -1J1VA,VAL,383,8.74,3.56,178.89,66.96,31.36,122.1 -1J1VA,ALA,384,8.34,3.79,179.09,55.86,17.36,120.8 -1J1VA,GLU,385,7.95,3.95,177.99,59.16,29.36,115.4 -1J1VA,TYR,386,8.25,3.93,177.39,61.76,39.36,121.6 -1J1VA,TYR,387,7.84,4.49,173.59,59.16,36.36,113.1 -1J1VA,LYS,388,7.9,4.0,176.19,57.06,28.66,117.3 -1J1VA,ILE,389,8.45,4.79,174.69,59.36,39.56,113.2 -1J1VA,LYS,390,8.63,4.71,179.09,54.46,33.26,117.8 -1J1VA,VAL,391,9.03,3.34,178.39,67.56,31.06,125.0 -1J1VA,ALA,392,8.5,3.94,180.79,54.96,18.16,118.6 -1J1VA,ASP,393,7.23,4.44,178.99,57.36,40.76,125.0 -1J1VA,LEU,394,7.69,3.93,177.79,57.56,42.06,118.7 -1J1VA,LEU,395,7.37,3.96,177.39,55.96,41.86,115.3 -1J1VA,SER,396,7.21,,,58.66,64.26,113.5 -1J1VA,LYS,397,,,176.99,56.06,32.36, -1J1VA,ARG,398,8.0,,177.09,57.66,30.86,120.4 -1J1VA,ARG,399,,,176.09,56.16,30.56,122.6 -1J1VA,SER,400,,,175.29,56.06,63.86,115.8 -1J1VA,ARG,401,,,177.99,59.46,,128.3 -1J1VA,SER,402,,,174.49,60.46,62.86,112.3 -1J1VA,VAL,403,7.21,4.16,175.79,61.86,32.86,113.4 -1J1VA,ALA,404,8.16,3.97,179.49,55.76,17.86,124.4 -1J1VA,ARG,405,8.36,,,59.86,26.36,116.1 -1J1VA,PRO,406,,,177.39,65.56,29.86, -1J1VA,ARG,407,7.88,3.76,177.89,60.86,31.46,116.1 -1J1VA,GLN,408,8.16,3.8,178.19,59.46,26.86,118.2 -1J1VA,ALA,412,8.43,4.54,177.59,54.86,17.86,120.6 -1J1VA,LEU,413,8.75,3.91,178.39,57.86,42.26,119.3 -1J1VA,ALA,414,8.22,3.99,179.39,55.06,17.66,120.8 -1J1VA,LYS,415,7.91,4.17,176.99,58.06,32.36,120.7 -1J1VA,GLU,416,7.71,4.19,179.09,58.36,29.86,115.7 -1J1VA,LEU,417,8.34,4.48,176.99,55.16,44.36,112.5 -1J1VA,THR,418,7.53,4.46,173.39,59.86,71.56,108.0 -1J1VA,ASN,419,8.3,5.02,176.09,51.56,38.16,115.9 -1J1VA,HIS,420,7.65,4.56,175.09,57.06,29.86,117.0 -1J1VA,SER,421,8.48,4.06,174.79,57.06,65.86,116.5 -1J1VA,LEU,422,9.08,,,60.36,38.86,118.5 -1J1VA,PRO,423,,,179.39,66.06,31.26, -1J1VA,GLU,424,7.23,4.03,180.49,58.86,29.86,116.7 -1J1VA,ILE,425,8.39,3.5,177.89,66.26,37.86,120.2 -1J1VA,GLY,426,8.55,,177.99,48.66,,106.3 -1J1VA,ASP,427,8.4,4.26,178.49,57.86,41.16,122.3 -1J1VA,ALA,428,7.47,4.23,177.89,53.26,18.86,118.8 -1J1VA,PHE,429,7.77,4.4,174.89,56.46,37.86,118.1 -1J1VA,GLY,430,7.96,,175.69,46.46,,107.3 -1J1VA,GLY,431,7.99,,175.69,46.66,,106.9 -1J1VA,ARG,432,7.11,4.27,175.29,55.66,31.46,120.2 -1J1VA,ASP,433,8.26,4.29,,52.96,42.66,118.9 -1J1VA,HIS,434,,,176.99,58.86,30.56, -1J1VA,THR,435,7.4,3.96,176.69,65.76,67.86,116.3 -1J1VA,THR,436,7.81,4.27,176.89,66.36,67.16,120.0 -1J1VA,VAL,437,7.41,3.89,179.89,65.66,31.86,122.3 -1J1VA,LEU,438,8.25,3.93,179.09,58.46,41.66,121.5 -1J1VA,HIS,439,8.28,4.25,177.79,59.16,29.86,116.3 -1J1VA,ALA,440,7.95,3.92,178.99,55.66,19.46,121.9 -1J1VA,CYS,441,8.19,3.88,177.79,64.36,26.36,114.6 -1J1VA,ARG,442,8.2,4.02,177.09,58.56,29.96,119.4 -1J1VA,LYS,443,8.34,4.05,178.89,57.86,30.86,120.7 -1J1VA,ILE,444,8.1,3.89,177.59,60.86,34.16,118.0 -1J1VA,GLU,445,7.91,3.65,178.79,59.86,36.16,120.3 -1J1VA,GLN,446,7.65,4.04,179.39,58.46,33.16,117.7 -1J1VA,LEU,447,8.73,4.04,179.09,57.86,42.66,119.8 -1J1VA,ARG,448,8.49,3.72,176.99,59.46,30.36,117.6 -1J1VA,GLU,449,7.04,4.24,177.89,57.06,29.86,114.1 -1J1VA,GLU,450,7.56,4.33,176.49,57.36,31.96,116.1 -1J1VA,SER,451,8.74,,,55.86,63.36,114.8 -1J1VA,HIS,452,,,176.49,59.46,28.86, -1J1VA,ASP,453,8.27,4.33,177.49,56.86,39.86,117.5 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+106,1J3FA,107,ILE,177.357,63.568,37.692,,,,,,,,,,,,,,,7.994,3.573,,,,,,,,,,,,,,,,,,,,,,,,,119.101,,,, +107,1J3FA,108,SER,176.98,61.932,62.945,,,,,,,,,,,,,,,7.925,3.982,,,,,,,,,,,,,,,,,,,,,,,,,116.1,,,, +108,1J3FA,109,GLU,175.598,58.695,28.798,,,,,,,,,,,,,,,7.923,3.904,,,,,,,,,,,,,,,,,,,,,,,,,120.226,,,, +109,1J3FA,110,ALA,178.042,54.901,18.217,,,,,,,,,,,,,,,7.88,3.966,,,,,,,,,,,,,,,,,,,,,,,,,122.476,,,, +110,1J3FA,111,ILE,179.51,64.22,38.002,,,,,,,,,,,,,,,7.889,3.601,,,,,,,,,,,,,,,,,,,,,,,,,117.225,,,, +111,1J3FA,112,ILE,177.33,64.111,37.37,,,,,,,,,,,,,,,7.816,3.596,,,,,,,,,,,,,,,,,,,,,,,,,119.851,,,, +112,1J3FA,113,HIS,177.67,58.05,,,,,,,,,,,,,,,,7.99,4.366,,,,,,,,,,,,,,,,,,,,,,,,,117.6,,,, +113,1J3FA,114,VAL,,65.265,31.881,,,,,,,,,,,,,,,7.874,,,,,,,,,,,,,,,,,,,,,,,,,,120.0,,,, +114,1J3FA,115,LEU,177.207,56.693,41.893,,,,,,,,,,,,,,,8.047,4.056,,,,,,,,,,,,,,,,,,,,,,,,,120.601,,,, +115,1J3FA,116,HIS,178.075,55.929,28.717,,,,,,,,,,,,,,,7.978,4.576,,,,,,,,,,,,,,,,,,,,,,,,,116.1,,,, 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+136,1J3FA,137,LEU,178.395,57.303,41.65,,,,,,,,,,,,,,,7.828,,,,,,,,,,,,,,,,,,,,,,,,,,119.851,,,, +137,1J3FA,138,PHE,178.594,59.76,39.321,,,,,,,,,,,,,,,8.069,,,,,,,,,,,,,,,,,,,,,,,,,,119.101,,,, +138,1J3FA,139,ARG,176.748,59.159,30.529,,,,,,,,,,,,,,,8.142,3.832,,,,,,,,,,,,,,,,,,,,,,,,,119.101,,,, +139,1J3FA,140,LYS,177.93,58.107,32.482,,,,,,,,,,,,,,,7.958,4.054,,,,,,,,,,,,,,,,,,,,,,,,,119.476,,,, +140,1J3FA,141,ASP,178.004,56.007,40.384,,,,,,,,,,,,,,,8.092,4.21,,,,,,,,,,,,,,,,,,,,,,,,,119.851,,,, +141,1J3FA,142,ILE,177.629,62.865,37.452,,,,,,,,,,,,,,,7.908,3.791,,,,,,,,,,,,,,,,,,,,,,,,,119.101,,,, +142,1J3FA,143,ALA,176.969,54.425,18.505,,,,,,,,,,,,,,,7.838,4.005,,,,,,,,,,,,,,,,,,,,,,,,,122.851,,,, +143,1J3FA,144,ALA,179.157,53.978,18.68,,,,,,,,,,,,,,,7.672,4.111,,,,,,,,,,,,,,,,,,,,,,,,,119.476,,,, +144,1J3FA,145,LYS,179.209,57.27,32.369,,,,,,,,,,,,,,,7.732,4.107,,,,,,,,,,,,,,,,,,,,,,,,,117.975,,,, +145,1J3FA,146,TYR,177.443,59.141,38.105,,,,,,,,,,,,,,,7.904,4.357,,,,,,,,,,,,,,,,,,,,,,,,,118.726,,,, +146,1J3FA,147,LYS,176.867,57.9,,,,,,,,,,,,,,,,7.789,4.109,,,,,,,,,,,,,,,,,,,,,,,,,120.226,,,, +147,1J3FA,148,GLU,177.817,57.345,29.485,,,,,,,,,,,,,,,8.081,,,,,,,,,,,,,,,,,,,,,,,,,,119.476,,,, +148,1J3FA,149,LEU,176.876,55.372,42.566,,,,,,,,,,,,,,,7.787,4.208,,,,,,,,,,,,,,,,,,,,,,,,,119.476,,,, +149,1J3FA,150,GLY,177.425,45.558,,,,,,,,,,,,,,,,7.91,3.878,,,,,,,,,,,,,,,,,,,,,,,,,107.473,,,, +150,1J3FA,151,TYR,173.938,57.913,38.793,,,,,,,,,,,,,,,7.743,4.46,,,,,,,,,,,,,,,,,,,,,,,,,119.851,,,, +151,1J3FA,152,GLN,175.396,55.402,29.958,,,,,,,,,,,,,,,8.079,4.28,,,,,,,,,,,,,,,,,,,,,,,,,122.101,,,, +152,1J3FA,153,GLY,174.798,45.98,,,,,,,,,,,,,,,,7.341,3.692,,,,,,,,,,,,,,,,,,,,,,,,,114.975,,,, diff --git a/train_model/test_targets/1JHFB.csv b/train_model/test_targets/1JHFB.csv index 0fd497b..495eb54 100644 --- a/train_model/test_targets/1JHFB.csv +++ b/train_model/test_targets/1JHFB.csv @@ 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+88,1JHFB,90,ARG,176.21,56.3,31.71,,,,,,,,,,,,,,,9.24,,,,,,,,,,,,,,,,,,,,,,,,,,119.79,,,, +89,1JHFB,91,LEU,177.09,56.06,44.64,,,,,,,,,,,,,,,8.51,,,,,,,,,,,,,,,,,,,,,,,,,,126.63,,,, +90,1JHFB,92,LYS,173.86,56.82,34.91,,,,,,,,,,,,,,,8.82,,,,,,,,,,,,,,,,,,,,,,,,,,128.66,,,, +91,1JHFB,93,LYS,175.83,56.21,35.09,,,,,,,,,,,,,,,9.4,,,,,,,,,,,,,,,,,,,,,,,,,,129.43,,,, +92,1JHFB,94,GLN,,55.84,31.13,,,,,,,,,,,,,,,8.79,,,,,,,,,,,,,,,,,,,,,,,,,,127.31,,,, +93,1JHFB,96,ASN,173.15,54.05,39.56,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +94,1JHFB,97,LYS,174.8,55.25,35.04,,,,,,,,,,,,,,,7.85,,,,,,,,,,,,,,,,,,,,,,,,,,119.8,,,, +95,1JHFB,98,VAL,173.84,61.38,34.8,,,,,,,,,,,,,,,8.76,,,,,,,,,,,,,,,,,,,,,,,,,,124.47,,,, +96,1JHFB,99,GLU,174.35,54.94,33.25,,,,,,,,,,,,,,,8.78,,,,,,,,,,,,,,,,,,,,,,,,,,125.55,,,, +97,1JHFB,100,LEU,176.49,52.73,41.3,,,,,,,,,,,,,,,9.04,,,,,,,,,,,,,,,,,,,,,,,,,,124.29,,,, +98,1JHFB,101,LEU,,52.98,42.66,,,,,,,,,,,,,,,9.65,,,,,,,,,,,,,,,,,,,,,,,,,,127.38,,,, +99,1JHFB,102,PRO,175.79,61.8,32.7,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +100,1JHFB,103,GLU,173.52,54.87,29.71,,,,,,,,,,,,,,,8.6,,,,,,,,,,,,,,,,,,,,,,,,,,123.88,,,, +101,1JHFB,104,ASN,176.88,54.72,39.01,,,,,,,,,,,,,,,6.92,,,,,,,,,,,,,,,,,,,,,,,,,,115.51,,,, +102,1JHFB,105,SER,175.26,61.45,63.28,,,,,,,,,,,,,,,9.38,,,,,,,,,,,,,,,,,,,,,,,,,,123.47,,,, +103,1JHFB,106,GLU,174.24,57.22,30.1,,,,,,,,,,,,,,,8.59,,,,,,,,,,,,,,,,,,,,,,,,,,119.77,,,, +104,1JHFB,107,PHE,174.12,57.37,41.4,,,,,,,,,,,,,,,8.2,,,,,,,,,,,,,,,,,,,,,,,,,,120.17,,,, +105,1JHFB,108,LYS,,53.27,33.23,,,,,,,,,,,,,,,8.63,,,,,,,,,,,,,,,,,,,,,,,,,,120.19,,,, +106,1JHFB,109,PRO,176.25,63.39,33.07,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +107,1JHFB,110,ILE,174.87,61.22,40.44,,,,,,,,,,,,,,,8.09,,,,,,,,,,,,,,,,,,,,,,,,,,123.9,,,, +108,1JHFB,111,VAL,175.54,61.55,33.29,,,,,,,,,,,,,,,8.54,,,,,,,,,,,,,,,,,,,,,,,,,,127.36,,,, +109,1JHFB,112,VAL,174.05,60.94,34.89,,,,,,,,,,,,,,,9.29,,,,,,,,,,,,,,,,,,,,,,,,,,128.84,,,, 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+120,1JHFB,123,GLY,169.66,45.89,,,,,,,,,,,,,,,,7.46,,,,,,,,,,,,,,,,,,,,,,,,,,102.98,,,, +121,1JHFB,124,LEU,175.76,53.0,47.58,,,,,,,,,,,,,,,8.75,,,,,,,,,,,,,,,,,,,,,,,,,,121.02,,,, +122,1JHFB,125,ALA,176.58,52.43,19.63,,,,,,,,,,,,,,,8.82,,,,,,,,,,,,,,,,,,,,,,,,,,129.61,,,, +123,1JHFB,126,VAL,175.16,60.68,33.85,,,,,,,,,,,,,,,8.68,,,,,,,,,,,,,,,,,,,,,,,,,,113.21,,,, +124,1JHFB,127,GLY,171.57,46.46,,,,,,,,,,,,,,,,7.27,,,,,,,,,,,,,,,,,,,,,,,,,,106.71,,,, +125,1JHFB,128,VAL,174.44,60.47,37.94,,,,,,,,,,,,,,,8.52,,,,,,,,,,,,,,,,,,,,,,,,,,117.45,,,, +126,1JHFB,129,ILE,173.12,60.71,42.16,,,,,,,,,,,,,,,9.26,,,,,,,,,,,,,,,,,,,,,,,,,,124.09,,,, +127,1JHFB,130,ARG,175.04,54.97,33.53,,,,,,,,,,,,,,,9.34,,,,,,,,,,,,,,,,,,,,,,,,,,128.5,,,, +128,1JHFB,131,ASN,175.19,52.5,39.33,,,,,,,,,,,,,,,8.52,,,,,,,,,,,,,,,,,,,,,,,,,,124.76,,,, +129,1JHFB,132,GLY,173.28,45.4,,,,,,,,,,,,,,,,7.76,,,,,,,,,,,,,,,,,,,,,,,,,,109.11,,,, +130,1JHFB,133,ASP,176.06,54.96,41.59,,,,,,,,,,,,,,,8.13,,,,,,,,,,,,,,,,,,,,,,,,,,119.5,,,, +131,1JHFB,134,TRP,175.28,57.17,29.77,,,,,,,,,,,,,,,7.85,,,,,,,,,,,9.89,,,,,,,,,,,,,,,119.44,,,129.16, +132,1JHFB,135,LEU,,57.09,43.78,,,,,,,,,,,,,,,7.8,,,,,,,,,,,,,,,,,,,,,,,,,,128.95,,,, diff --git a/train_model/test_targets/1JPST.csv b/train_model/test_targets/1JPST.csv index c85e8bb..f9ff889 100644 --- a/train_model/test_targets/1JPST.csv +++ b/train_model/test_targets/1JPST.csv @@ -1,201 +1,225 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1JPST,ASN,5,8.48,,174.77,53.07,39.13,121.28 -1JPST,THR,6,7.83,,173.47,61.21,70.46,114.25 -1JPST,VAL,7,9.15,,176.2,60.62,34.38,121.04 -1JPST,ALA,8,8.67,,176.11,51.94,,130.25 -1JPST,ALA,9,8.7,,175.54,51.15,,123.33 -1JPST,TYR,10,8.54,,173.39,55.62,39.47,113.61 -1JPST,ASN,11,8.9,,175.05,53.46,36.32,116.62 -1JPST,LEU,12,7.97,,177.12,57.73,41.25,121.61 -1JPST,THR,13,9.22,,171.69,61.3,72.42,119.25 -1JPST,TRP,14,8.59,,175.48,56.11,,125.94 -1JPST,LYS,15,9.15,,174.37,55.71,, -1JPST,SER,16,,,176.2,56.78,, -1JPST,THR,17,8.21,,173.46,60.61,72.49,114.52 -1JPST,ASN,18,8.77,,175.05,51.39,,126.16 -1JPST,PHE,19,8.68,,174.86,61.4,,126.81 -1JPST,LYS,20,8.18,,176.48,54.67,,121.25 -1JPST,THR,21,9.06,,,,,122.02 -1JPST,ILE,22,8.73,,,,, -1JPST,LEU,23,,,176.65,53.84,, -1JPST,GLU,24,9.01,,174.45,54.43,32.88,121.49 -1JPST,TRP,25,7.42,,171.84,56.97,30.37,117.37 -1JPST,GLU,26,8.13,,172.07,53.56,, -1JPST,PRO,27,,,175.32,,, -1JPST,LYS,28,8.07,,176.99,,, -1JPST,PRO,29,,,177.47,63.63,30.96, -1JPST,VAL,30,8.53,,176.55,62.72,32.35,127.01 -1JPST,ASN,31,8.09,,175.17,54.33,,122.5 -1JPST,GLN,32,9.18,,174.3,58.07,,123.8 -1JPST,VAL,33,8.25,,174.17,58.27,35.21,126.37 -1JPST,TYR,34,8.36,,175.55,57.67,,117.42 -1JPST,THR,35,9.55,,172.05,61.1,,117.8 -1JPST,VAL,36,8.73,,175.01,60.83,,126.72 -1JPST,GLN,37,8.59,,174.86,55.51,,122.7 -1JPST,ILE,38,9.06,,172.04,58.48,,112.7 -1JPST,SER,39,9.15,,173.78,57.24,65.84,121.41 -1JPST,THR,40,8.0,,176.37,60.64,70.35,110.38 -1JPST,LYS,41,8.15,,177.07,58.99,,120.09 -1JPST,SER,42,7.96,,174.45,58.71,,113.4 -1JPST,GLY,43,7.77,,173.02,44.58,,111.09 -1JPST,ASP,44,8.05,,175.5,53.01,41.47,119.28 -1JPST,TRP,45,8.06,,176.77,57.49,30.88,121.04 -1JPST,LYS,46,9.23,,176.69,54.72,34.66,123.53 -1JPST,SER,47,8.93,,175.41,61.84,,120.75 -1JPST,LYS,48,8.56,,176.03,,,128.3 -1JPST,CYS,49,8.79,,,,,122.72 -1JPST,PHE,50,8.72,,,,,129.61 -1JPST,TYR,51,8.59,,174.28,58.07,,121.5 -1JPST,THR,52,9.54,,174.22,60.22,,114.25 -1JPST,THR,53,8.25,,174.36,61.72,,114.93 -1JPST,ASP,54,9.97,,174.34,56.41,,128.58 -1JPST,THR,55,8.79,,171.65,58.61,68.76,128.17 -1JPST,GLU,56,6.14,,175.45,53.6,33.08,112.98 -1JPST,CYS,57,8.9,,172.55,54.56,44.07,117.61 -1JPST,ASP,58,9.17,,,,,130.71 -1JPST,LEU,59,8.63,,,,,122.84 -1JPST,THR,60,7.39,,174.31,68.68,,121.96 -1JPST,ASP,61,8.71,,177.06,56.89,,115.85 -1JPST,GLU,62,7.43,,177.93,,,115.95 -1JPST,ILE,63,8.07,,178.15,,,108.18 -1JPST,VAL,64,8.14,,177.74,63.12,,107.58 -1JPST,LYS,65,7.39,,178.25,59.19,,122.38 -1JPST,ASP,66,6.78,,178.5,54.78,, -1JPST,VAL,67,,,175.27,63.52,, -1JPST,LYS,68,8.21,,176.55,56.57,31.66,118.75 -1JPST,GLN,69,6.8,,172.04,54.99,29.22,120.0 -1JPST,THR,70,7.85,,173.29,62.23,,115.39 -1JPST,TYR,71,9.06,,173.97,57.58,,127.12 -1JPST,LEU,72,8.77,,173.98,54.6,,119.95 -1JPST,ALA,73,8.78,,174.52,50.21,,122.62 -1JPST,ARG,74,8.93,,174.61,54.64,,126.22 -1JPST,VAL,75,8.11,,174.18,59.06,,116.02 -1JPST,PHE,76,9.26,,,,, -1JPST,SER,77,,,,,, -1JPST,TYR,78,,,,,, -1JPST,PRO,79,,,175.96,62.75,, -1JPST,ALA,80,7.63,,177.65,52.07,,123.47 -1JPST,GLY,81,8.31,,174.23,45.29,,107.58 -1JPST,ASN,82,8.15,,175.06,53.31,38.51,119.27 -1JPST,VAL,83,7.91,,176.16,62.48,32.17,119.55 -1JPST,GLU,91,8.23,,174.37,54.3,29.36, -1JPST,PRO,92,,,176.97,62.63,, -1JPST,LEU,93,8.4,,175.23,54.26,,126.78 -1JPST,TYR,94,7.58,,173.09,55.49,,115.79 -1JPST,GLU,95,7.63,,174.34,53.63,,118.63 -1JPST,ASN,96,9.3,,175.46,52.68,40.98,123.54 -1JPST,SER,97,9.21,,171.25,57.95,, -1JPST,PRO,98,,,179.25,63.1,, -1JPST,GLU,99,9.1,,,,,127.1 -1JPST,PHE,100,8.68,,,,,112.39 -1JPST,THR,101,8.18,,170.51,61.49,, -1JPST,PRO,102,,,177.72,65.58,, -1JPST,TYR,103,8.81,,175.97,62.93,,113.93 -1JPST,LEU,104,6.59,,176.92,55.16,,113.01 -1JPST,GLU,105,7.15,,177.59,56.78,,112.4 -1JPST,THR,106,8.46,,173.13,64.51,68.68,116.71 -1JPST,ASN,107,8.71,,174.53,54.72,38.23,127.7 -1JPST,LEU,108,8.77,,177.42,53.7,,123.26 -1JPST,GLY,109,8.66,,172.9,44.51,,110.95 -1JPST,GLN,110,8.16,,174.22,54.57,, -1JPST,PRO,111,,,174.34,62.46,, -1JPST,THR,112,8.36,,173.9,61.84,71.89,112.15 -1JPST,ILE,113,9.06,,174.67,62.97,,126.35 -1JPST,GLN,114,9.16,,175.45,57.73,,131.83 -1JPST,SER,115,7.61,,171.41,57.49,64.87,109.07 -1JPST,PHE,116,7.82,,173.92,55.84,,116.25 -1JPST,GLU,117,8.52,,174.04,55.24,,120.08 -1JPST,GLN,118,9.02,,174.83,55.39,29.26,126.42 -1JPST,VAL,119,8.79,,,61.01,,128.76 -1JPST,GLY,120,8.98,,,47.17,, -1JPST,THR,121,,,172.79,61.52,, -1JPST,LYS,122,7.79,,175.92,54.29,35.35,120.3 -1JPST,VAL,123,8.86,,171.62,60.96,,121.16 -1JPST,ASN,124,9.03,,174.75,54.0,,128.92 -1JPST,VAL,125,9.48,,174.98,61.62,,125.93 -1JPST,THR,126,8.79,,173.58,61.52,70.64,121.88 -1JPST,VAL,127,9.13,,175.36,61.64,, -1JPST,GLU,128,,,176.1,57.21,, -1JPST,ASP,129,8.84,,175.09,53.33,39.93,128.36 -1JPST,GLU,130,7.61,,175.08,56.17,31.0,124.73 -1JPST,ARG,131,8.56,,176.99,56.12,,120.72 -1JPST,THR,132,8.52,,173.35,60.54,,115.78 -1JPST,LEU,133,8.12,,176.79,54.37,41.05,116.6 -1JPST,VAL,134,8.43,,174.12,63.88,30.32,121.02 -1JPST,ARG,135,7.6,,176.35,54.5,33.24,126.79 -1JPST,ARG,136,8.43,,,,, -1JPST,ASN,137,,,,,, -1JPST,ASN,138,8.87,,173.68,54.13,,117.47 -1JPST,THR,139,7.67,,172.61,60.94,71.17,114.78 -1JPST,PHE,140,8.49,,175.97,58.61,39.13,122.81 -1JPST,LEU,141,8.88,,178.17,54.04,42.12,123.74 -1JPST,SER,142,10.03,,174.68,57.07,64.95,123.05 -1JPST,LEU,143,8.19,,174.81,57.19,,116.5 -1JPST,ARG,144,8.61,,179.63,58.7,,121.42 -1JPST,ASP,145,8.11,,178.24,57.4,41.11,121.66 -1JPST,VAL,146,7.91,,177.39,65.91,,118.6 -1JPST,PHE,147,8.4,,177.48,60.14,,115.16 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+194,1K82A,260,ALA,177.5,63.0,19.4,,,,,,,,,,,,,,,9.07,,,,,,,,,,,,,,,,,,,,,,,,,,124.8,,,, +195,1K82A,261,THR,171.1,61.2,70.0,,,,,,,,,,,,,,,8.29,,,,,,,,,,,,,,,,,,,,,,,,,,119.4,,,, +196,1K82A,262,PHE,174.0,55.1,43.3,,,,,,,,,,,,,,,8.28,,,,,,,,,,,,,,,,,,,,,,,,,,124.3,,,, +197,1K82A,263,TYR,170.9,56.2,40.0,,,,,,,,,,,,,,,9.01,,,,,,,,,,,,,,,,,,,,,,,,,,117.5,,,, +198,1K82A,264,CYS,176.4,56.2,31.1,,,,,,,,,,,,,,,9.42,,,,,,,,,,,,,,,,,,,,,,,,,,122.1,,,, +199,1K82A,265,ARG,175.5,56.7,30.0,,,,,,,,,,,,,,,8.91,,,,,,,,,,,,,,,,,,,,,,,,,,125.9,,,, +200,1K82A,266,GLN,177.7,56.9,30.7,,,,,,,,,,,,,,,9.14,,,,,,,,,,,,,,,,,,,,,,,,,,124.4,,,, +201,1K82A,267,CYS,175.7,63.5,31.1,,,,,,,,,,,,,,,9.62,,,,,,,,,,,,,,,,,,,,,,,,,,121.2,,,, +202,1K82A,268,GLN,173.1,55.1,31.6,,,,,,,,,,,,,,,7.49,,,,,,,,,,,,,,,,,,,,,,,,,,115.0,,,, +203,1K82A,269,LYS,,56.5,29.3,,,,,,,,,,,,,,,7.73,,,,,,,,,,,,,,,,,,,,,,,,,,125.8,,,, diff --git a/train_model/test_targets/1KBAB.csv b/train_model/test_targets/1KBAB.csv index 3f3222f..bd02d93 100644 --- a/train_model/test_targets/1KBAB.csv +++ b/train_model/test_targets/1KBAB.csv @@ -1,67 +1,65 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1KBAB,ARG,1,,,,,, -1KBAB,THR,2,8.35,5.17,,,, -1KBAB,CYS,3,8.38,4.98,,,, -1KBAB,LEU,4,8.8,4.14,,,, -1KBAB,ILE,5,8.01,4.61,,,, -1KBAB,SER,6,8.2,4.74,,,, -1KBAB,PRO,7,,,,,, -1KBAB,SER,8,8.16,4.41,,,, -1KBAB,SER,9,8.72,3.44,,,, -1KBAB,THR,10,7.34,4.71,,,, -1KBAB,PRO,11,,,,,, -1KBAB,GLN,12,8.92,4.59,,,, -1KBAB,THR,13,8.53,4.29,,,, -1KBAB,CYS,14,9.03,5.01,,,, -1KBAB,PRO,15,,,,,, -1KBAB,ASN,16,8.2,4.37,,,, -1KBAB,GLY,17,8.88,,,,, -1KBAB,GLN,18,8.47,4.84,,,, -1KBAB,ASP,19,8.63,4.83,,,, -1KBAB,ILE,20,7.47,4.34,,,, -1KBAB,CYS,21,8.8,5.98,,,, -1KBAB,PHE,22,9.13,6.3,,,, -1KBAB,LEU,23,9.11,4.96,,,, -1KBAB,LYS,24,9.64,5.02,,,, -1KBAB,ALA,25,8.74,5.43,,,, -1KBAB,GLN,26,8.98,4.88,,,, -1KBAB,CYS,27,9.38,5.08,,,, -1KBAB,ASP,28,8.29,4.8,,,, -1KBAB,LYS,29,8.3,4.03,,,, -1KBAB,PHE,30,8.38,4.78,,,, -1KBAB,CYS,31,8.04,4.08,,,, -1KBAB,SER,32,8.75,4.29,,,, -1KBAB,ILE,33,7.52,4.3,,,, -1KBAB,ARG,34,8.11,4.61,,,, -1KBAB,GLY,35,7.72,,,,, -1KBAB,PRO,36,,,,,, -1KBAB,VAL,37,8.58,4.14,,,, -1KBAB,ILE,38,8.6,4.97,,,, -1KBAB,GLU,39,9.01,4.74,,,, -1KBAB,GLN,40,8.77,4.61,,,, -1KBAB,GLY,41,6.66,,,,, -1KBAB,CYS,42,8.54,5.66,,,, -1KBAB,VAL,43,9.46,4.49,,,, -1KBAB,ALA,44,8.47,4.68,,,, -1KBAB,THR,45,7.15,4.39,,,, -1KBAB,CYS,46,9.11,4.33,,,, -1KBAB,PRO,47,,4.25,,,, -1KBAB,GLN,48,8.01,4.08,,,, -1KBAB,PHE,49,8.88,4.08,,,, -1KBAB,ARG,50,5.02,4.34,,,, -1KBAB,SER,51,8.39,4.01,,,, -1KBAB,ASN,52,7.77,4.71,,,, -1KBAB,TYR,53,7.7,4.9,,,, -1KBAB,ARG,54,8.71,4.51,,,, -1KBAB,SER,55,7.89,5.25,,,, -1KBAB,LEU,56,9.12,5.29,,,, -1KBAB,LEU,57,9.49,5.6,,,, -1KBAB,CYS,58,8.89,5.25,,,, -1KBAB,CYS,59,9.52,5.5,,,, -1KBAB,THR,60,8.36,4.82,,,, -1KBAB,THR,61,7.41,4.67,,,, -1KBAB,ASP,62,8.54,4.96,,,, -1KBAB,ASN,63,9.36,4.15,,,, -1KBAB,CYS,64,7.58,4.45,,,, -1KBAB,ASN,65,9.57,4.45,,,, -1KBAB,HIS,66,7.42,4.18,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1KBAB,2,THR,,,,,,,,,,,,,,,,,,8.35,5.17,3.78,,,,,,,,,,,,,,,,,,1.1,,,,,,,,,, +1,1KBAB,3,CYS,,,,,,,,,,,,,,,,,,8.38,4.98,,2.88,2.55,,,,,,,,,,,,,,,,,,,,,,,,,, +2,1KBAB,4,LEU,,,,,,,,,,,,,,,,,,8.8,4.14,,1.41,1.41,0.58,0.475,,,,,,,,,,1.315,,,,,,,,,,,,,, +3,1KBAB,5,ILE,,,,,,,,,,,,,,,,,,8.01,4.61,1.94,,,0.76,,,,,,,,,,,,,1.51,1.38,1.09,,,,,,,,,, +4,1KBAB,6,SER,,,,,,,,,,,,,,,,,,8.2,4.74,,4.21,4.14,,,,,,,,,,,,,,,,,,,,,,,,,, +5,1KBAB,8,SER,,,,,,,,,,,,,,,,,,8.16,4.41,,3.94,3.94,,,,,,,,,,,,,,,,,,,,,,,,,, +6,1KBAB,9,SER,,,,,,,,,,,,,,,,,,8.725,3.435,,4.105,3.955,,,,,,,,,,,,,,,,,,,,,,,,,, +7,1KBAB,10,THR,,,,,,,,,,,,,,,,,,7.34,4.71,4.12,,,,,,,,,,,,,,,,,,1.17,,,,,,,,,, +8,1KBAB,11,PRO,,,,,,,,,,,,,,,,,,,,,1.9,1.9,,3.7,,,3.605,,,,,,,,,,,2.01,1.695,,,,,,,,, +9,1KBAB,12,GLN,,,,,,,,,,,,,,,,,,8.92,4.59,,2.05,1.82,,,,,,,,,,7.29,6.795,,,,,2.44,2.345,,,,,,,,, +10,1KBAB,13,THR,,,,,,,,,,,,,,,,,,8.53,4.29,3.96,,,,,,,,,,,,,,,,,,1.27,,,,,,,,,, +11,1KBAB,14,CYS,,,,,,,,,,,,,,,,,,9.025,5.01,,3.435,2.755,,,,,,,,,,,,,,,,,,,,,,,,,, +12,1KBAB,15,PRO,,,,,,,,,,,,,,,,,,,,,,,,3.955,,,3.43,,,,,,,,,,,2.01,2.01,,,,,,,,, +13,1KBAB,16,ASN,,,,,,,,,,,,,,,,,,8.2,4.37,,2.7,2.7,,,,,,,,,,,,,,,,,,,,,,,,,, +14,1KBAB,17,GLY,,,,,,,,,,,,,,,,,,8.88,3.97,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +15,1KBAB,18,GLN,,,,,,,,,,,,,,,,,,8.475,4.84,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +16,1KBAB,19,ASP,,,,,,,,,,,,,,,,,,8.635,4.83,,3.39,2.82,,,,,,,,,,,,,,,,,,,,,,,,,, +17,1KBAB,20,ILE,,,,,,,,,,,,,,,,,,7.47,4.34,1.94,,,,,,,,,,,,,,,,1.01,0.94,,,,,,,,,,, +18,1KBAB,21,CYS,,,,,,,,,,,,,,,,,,8.8,5.98,,3.05,2.94,,,,,,,,,,,,,,,,,,,,,,,,,, +19,1KBAB,22,PHE,,,,,,,,,,,,,,,,,,9.13,6.3,,3.145,2.725,6.805,6.805,,,,,7.025,7.025,,,,,,,,,,,7.19,,,,,,, +20,1KBAB,23,LEU,,,,,,,,,,,,,,,,,,9.11,4.955,,1.545,1.545,0.7,0.63,,,,,,,,,,1.36,,,,,,,,,,,,,, +21,1KBAB,24,LYS,,,,,,,,,,,,,,,,,,9.64,5.02,,1.73,1.54,,1.15,,,1.15,,,2.555,2.555,,,,,,,0.96,0.82,,,,,,,,, +22,1KBAB,25,ALA,,,,,,,,,,,,,,,,,,8.74,5.43,1.22,,,,,,,,,,,,,,,,,,,,,,,,,,,, +23,1KBAB,26,GLN,,,,,,,,,,,,,,,,,,8.98,4.88,,2.225,1.98,,,,,,,,,,,,,,,,2.3,2.3,,,,,,,,, +24,1KBAB,27,CYS,,,,,,,,,,,,,,,,,,9.375,5.08,,3.3,2.97,,,,,,,,,,,,,,,,,,,,,,,,,, +25,1KBAB,28,ASP,,,,,,,,,,,,,,,,,,8.29,4.8,,3.06,2.8,,,,,,,,,,,,,,,,,,,,,,,,,, +26,1KBAB,29,LYS,,,,,,,,,,,,,,,,,,8.305,4.03,,1.61,1.44,,1.44,,,1.44,,,2.8,2.8,,,,,,,0.98,0.77,,7.42,,,,,,, +27,1KBAB,30,PHE,,,,,,,,,,,,,,,,,,8.385,4.775,,3.4,3.02,7.24,7.24,,,,,7.38,7.38,,,,,,,,,,,7.315,,,,,,, +28,1KBAB,31,CYS,,,,,,,,,,,,,,,,,,8.045,4.08,,3.575,3.205,,,,,,,,,,,,,,,,,,,,,,,,,, +29,1KBAB,32,SER,,,,,,,,,,,,,,,,,,8.75,4.29,,3.995,3.995,,,,,,,,,,,,,,,,,,,,,,,,,, +30,1KBAB,33,ILE,,,,,,,,,,,,,,,,,,7.52,4.305,1.915,,,0.915,,,,,,,,,,,,,1.56,1.265,0.97,,,,,,,,,, +31,1KBAB,34,ARG,,,,,,,,,,,,,,,,,,8.105,4.61,,2.14,1.93,,3.19,,,3.1,7.1,,,,,,,,,,1.73,1.645,,,,,,,,, +32,1KBAB,35,GLY,,,,,,,,,,,,,,,,,,7.72,4.205,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +33,1KBAB,36,PRO,,,,,,,,,,,,,,,,,,,,,2.96,2.79,,3.71,,,3.51,,,,,,,,,,,1.91,1.835,,,,,,,,, +34,1KBAB,37,VAL,,,,,,,,,,,,,,,,,,8.58,4.14,2.03,,,,,,,,,,,,,,,1.04,,,0.94,,,,,,,,,, +35,1KBAB,38,ILE,,,,,,,,,,,,,,,,,,8.595,4.975,1.795,,,0.73,,,,,,,,,,,,,1.4,1.2,0.69,,,,,,,,,, +36,1KBAB,39,GLU,,,,,,,,,,,,,,,,,,9.01,4.74,,2.07,1.925,,,,,,,,,,,,,,,,2.36,2.27,,,,,,,,, +37,1KBAB,40,GLN,,,,,,,,,,,,,,,,,,8.765,4.61,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +38,1KBAB,41,GLY,,,,,,,,,,,,,,,,,,6.66,4.164999999999999,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +39,1KBAB,42,CYS,,,,,,,,,,,,,,,,,,8.54,5.66,,3.515,3.06,,,,,,,,,,,,,,,,,,,,,,,,,, +40,1KBAB,43,VAL,,,,,,,,,,,,,,,,,,9.46,4.49,2.235,,,,,,,,,,,,,,,0.795,,,0.69,,,,,,,,,, +41,1KBAB,44,ALA,,,,,,,,,,,,,,,,,,8.47,4.685,1.47,,,,,,,,,,,,,,,,,,,,,,,,,,,, +42,1KBAB,45,THR,,,,,,,,,,,,,,,,,,7.15,4.39,3.87,,,,,,,,,,,,,,,,,,1.13,,,,,,,,,, +43,1KBAB,46,CYS,,,,,,,,,,,,,,,,,,9.11,4.33,,2.89,2.305,,,,,,,,,,,,,,,,,,,,,,,,,, +44,1KBAB,47,PRO,,,,,,,,,,,,,,,,,,,4.25,,2.29,1.78,,3.71,,,3.33,,,,,,,,,,,1.51,1.35,,,,,,,,, +45,1KBAB,48,GLN,,,,,,,,,,,,,,,,,,8.01,4.085,,2.37,1.88,,,,,,,,,,,,,,,,,,,,,,,,,, +46,1KBAB,49,PHE,,,,,,,,,,,,,,,,,,8.882,4.085,,3.11,3.11,7.37,7.37,,,,,7.175,7.175,,,,,,,,,,,7.1,,,,,,, +47,1KBAB,50,ARG,,,,,,,,,,,,,,,,,,5.02,4.345,,1.45,0.175,,2.975,,,2.975,6.955,,,,,,,,,,1.235,1.16,,,,,,,,, +48,1KBAB,51,SER,,,,,,,,,,,,,,,,,,8.395,4.01,,3.776,3.695,,,,,,,,,,,,,,,,,,,,,,,,,, +49,1KBAB,52,ASN,,,,,,,,,,,,,,,,,,7.77,4.71,,3.09,2.615,,,7.535,6.67,,,,,,,,,,,,,,,,,,,,,, +50,1KBAB,53,TYR,,,,,,,,,,,,,,,,,,7.695,4.9,,2.695,2.695,6.69,6.69,,,,,6.895,6.895,,,,,,,,,,,,,,,,,, +51,1KBAB,54,ARG,,,,,,,,,,,,,,,,,,8.71,4.51,,2.195,1.695,,3.15,,,3.07,7.36,,,,,,,,,,,,,,,,,,,, +52,1KBAB,55,SER,,,,,,,,,,,,,,,,,,7.895,5.25,,3.84,3.745,,,,,,,,,,,,,,,,,,,,,,,,,, +53,1KBAB,56,LEU,,,,,,,,,,,,,,,,,,9.115,5.295,,2.305,1.74,1.21,0.97,,,,,,,,,,1.71,,,,,,,,,,,,,, +54,1KBAB,57,LEU,,,,,,,,,,,,,,,,,,9.49,5.6,,1.84,1.56,0.89,0.89,,,,,,,,,,1.095,,,,,,,,,,,,,, +55,1KBAB,58,CYS,,,,,,,,,,,,,,,,,,8.89,5.245,,2.61,2.34,,,,,,,,,,,,,,,,,,,,,,,,,, +56,1KBAB,59,CYS,,,,,,,,,,,,,,,,,,9.515,5.505,,3.94,3.34,,,,,,,,,,,,,,,,,,,,,,,,,, +57,1KBAB,60,THR,,,,,,,,,,,,,,,,,,8.36,4.815,4.965,,,,,,,,,,,,,,,,,,1.46,,,,,,,,,, +58,1KBAB,61,THR,,,,,,,,,,,,,,,,,,7.41,4.675,4.24,,,,,,,,,,,,,,,,,,1.18,,,,,,,,,, +59,1KBAB,62,ASP,,,,,,,,,,,,,,,,,,8.535,4.965,,2.44,2.44,,,,,,,,,,,,,,,,,,,,,,,,,, +60,1KBAB,63,ASN,,,,,,,,,,,,,,,,,,9.36,4.15,,2.9,2.73,,,7.16,6.19,,,,,,,,,,,,,,,,,,,,,, +61,1KBAB,64,CYS,,,,,,,,,,,,,,,,,,7.58,4.45,,3.755,3.31,,,,,,,,,,,,,,,,,,,,,,,,,, +62,1KBAB,65,ASN,,,,,,,,,,,,,,,,,,9.57,4.445,,2.43,2.12,,,,,,,,,,,,,,,,,,,,,,,,,, +63,1KBAB,66,HIS,,,,,,,,,,,,,,,,,,7.425,4.18,,3.09,2.775,,7.42,,,,,8.51,,,,,,,,,,,,,,,,,,, diff --git a/train_model/test_targets/1KDJ_.csv b/train_model/test_targets/1KDJ_.csv index b88bfaa..afae749 100644 --- a/train_model/test_targets/1KDJ_.csv +++ b/train_model/test_targets/1KDJ_.csv @@ -1,103 +1,96 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1KDJ,ALA,1,8.73,,,,,125.16 -1KDJ,LYS,2,8.6,,,,,122.57 -1KDJ,VAL,3,8.54,,,,,124.93 -1KDJ,GLU,4,9.18,,,,,126.07 -1KDJ,VAL,5,8.94,,,,,125.03 -1KDJ,GLY,6,7.79,,,,,111.55 -1KDJ,ASP,7,7.17,,,,,109.34 -1KDJ,GLU,8,8.78,,,,,115.82 -1KDJ,VAL,9,7.4,,,,,112.64 -1KDJ,GLY,10,7.74,,,,,107.95 -1KDJ,ASN,11,9.05,,,,,118.52 -1KDJ,PHE,12,8.51,,,,,124.57 -1KDJ,LYS,13,6.38,,,,,116.7 -1KDJ,PHE,14,8.28,,,,,118.86 -1KDJ,TYR,15,9.34,,,,, -1KDJ,PRO,16,,,,,, -1KDJ,ASP,17,7.79,,,,,109.94 -1KDJ,SER,18,7.14,,,,,114.02 -1KDJ,ILE,19,8.61,,,,,124.87 -1KDJ,THR,20,8.47,,,,,124.07 -1KDJ,VAL,21,9.07,,,,,118.72 -1KDJ,SER,22,8.07,,,,,115.65 -1KDJ,ALA,23,8.66,,,,,124.94 -1KDJ,GLY,24,8.75,,,,,112.5 -1KDJ,GLU,25,8.12,,,,,122.66 -1KDJ,ALA,26,8.5,,,,,127.0 -1KDJ,VAL,27,8.86,,,,,121.4 -1KDJ,GLU,28,8.45,,,,,126.06 -1KDJ,PHE,29,9.38,,,,,127.03 -1KDJ,THR,30,8.81,,,,,117.7 -1KDJ,LEU,31,9.25,,,,,129.5 -1KDJ,VAL,32,8.74,,,,,129.82 -1KDJ,GLY,33,8.29,,,,,111.71 -1KDJ,GLU,34,7.97,,,,,113.44 -1KDJ,THR,35,7.82,,,,,118.65 -1KDJ,GLY,36,8.19,,,,,110.62 -1KDJ,HIS,37,6.18,,,,,116.8 -1KDJ,ASN,38,10.38,,,,,123.51 -1KDJ,ILE,39,6.0,,,,,112.14 -1KDJ,VAL,40,8.61,,,,,124.72 -1KDJ,PHE,41,8.02,,,,,121.2 -1KDJ,ASP,42,8.78,,,,,121.42 -1KDJ,ILE,43,8.57,,,,, -1KDJ,PRO,44,,,,,, -1KDJ,ALA,45,8.6,,,,,126.08 -1KDJ,GLY,46,8.75,,,,,109.49 -1KDJ,ALA,47,7.43,,,,, -1KDJ,PRO,48,,,,,, -1KDJ,GLY,49,8.86,,,,,110.22 -1KDJ,THR,50,8.02,,,,,111.39 -1KDJ,VAL,51,6.93,,,,,123.3 -1KDJ,ALA,52,8.22,,,,,121.21 -1KDJ,SER,53,8.15,,,,,111.13 -1KDJ,GLU,54,7.66,,,,,124.17 -1KDJ,LEU,55,8.35,,,,,119.18 -1KDJ,LYS,56,8.11,,,,,121.03 -1KDJ,ALA,57,7.72,,,,,120.07 -1KDJ,ALA,58,7.17,,,,,120.53 -1KDJ,SER,59,7.09,,,,,107.49 -1KDJ,MET,60,8.54,,,,,123.03 -1KDJ,ASP,61,8.47,,,,,119.8 -1KDJ,GLU,62,8.37,,,,,122.29 -1KDJ,ASN,63,8.48,,,,,113.72 -1KDJ,ASP,64,7.65,,,,,121.37 -1KDJ,LEU,65,7.99,,,,,117.94 -1KDJ,LEU,66,8.89,,,,,121.28 -1KDJ,SER,67,7.97,,,,,115.04 -1KDJ,GLU,68,8.67,,,,,117.54 -1KDJ,ASP,69,7.72,,,,,114.36 -1KDJ,GLU,70,7.22,,,,, -1KDJ,PRO,71,,,,,, -1KDJ,SER,72,7.85,,,,,113.31 -1KDJ,PHE,73,8.99,,,,,124.5 -1KDJ,LYS,74,7.54,,,,,126.74 -1KDJ,ALA,75,8.73,,,,,125.16 -1KDJ,LYS,76,8.36,,,,,121.83 -1KDJ,VAL,77,8.8,,,,,127.56 -1KDJ,SER,78,9.26,,,,,122.22 -1KDJ,THR,79,8.1,,,,, -1KDJ,PRO,80,,,,,, -1KDJ,GLY,81,8.57,,,,,109.62 -1KDJ,THR,82,7.63,,,,,114.47 -1KDJ,TYR,83,9.62,,,,,127.38 -1KDJ,THR,84,9.44,,,,,115.35 -1KDJ,PHE,85,7.97,,,,,118.24 -1KDJ,TYR,86,9.03,,,,,116.96 -1KDJ,CYS,87,7.39,,,,,121.76 -1KDJ,THR,88,9.29,,,,, -1KDJ,PRO,89,,,,,, -1KDJ,HIS,90,7.78,,,,,115.87 -1KDJ,LYS,91,7.83,,,,,128.2 -1KDJ,SER,92,8.86,,,,,113.5 -1KDJ,ALA,93,7.48,,,,,123.77 -1KDJ,ASN,94,8.15,,,,,112.79 -1KDJ,MET,95,7.24,,,,,118.89 -1KDJ,LYS,96,7.41,,,,,125.39 -1KDJ,GLY,97,8.05,,,,,110.0 -1KDJ,THR,98,8.1,,,,,113.18 -1KDJ,LEU,99,9.63,,,,,128.35 -1KDJ,THR,100,9.37,,,,,125.37 -1KDJ,VAL,101,9.28,,,,,128.02 -1KDJ,LYS,102,8.695,,,,,122.57 +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1KDJ_,2,LYS,,,,,,,,,,,,,,,,,,8.602,,,,,,,,,,,,,,,,,,,,,,,,,,123.013,,,, +1,1KDJ_,3,VAL,,,,,,,,,,,,,,,,,,8.537,,,,,,,,,,,,,,,,,,,,,,,,,,125.376,,,, +2,1KDJ_,4,GLU,,,,,,,,,,,,,,,,,,9.176,,,,,,,,,,,,,,,,,,,,,,,,,,126.507,,,, +3,1KDJ_,5,VAL,,,,,,,,,,,,,,,,,,8.941,,,,,,,,,,,,,,,,,,,,,,,,,,125.475,,,, +4,1KDJ_,6,GLY,,,,,,,,,,,,,,,,,,7.791,,,,,,,,,,,,,,,,,,,,,,,,,,111.988,,,, +5,1KDJ_,7,ASP,,,,,,,,,,,,,,,,,,7.175,,,,,,,,,,,,,,,,,,,,,,,,,,109.778,,,, +6,1KDJ_,8,GLU,,,,,,,,,,,,,,,,,,8.781,,,,,,,,,,,,,,,,,,,,,,,,,,116.26,,,, +7,1KDJ_,9,VAL,,,,,,,,,,,,,,,,,,7.397,,,,,,,,,,,,,,,,,,,,,,,,,,113.077,,,, +8,1KDJ_,10,GLY,,,,,,,,,,,,,,,,,,7.735,,,,,,,,,,,,,,,,,,,,,,,,,,108.387,,,, +9,1KDJ_,11,ASN,,,,,,,,,,,,,,,,,,9.047,,,,,,,,,,,,,,,,,,,,,,,,,,118.958,,,, +10,1KDJ_,12,PHE,,,,,,,,,,,,,,,,,,8.508,,,,,,,,,,,,,,,,,,,,,,,,,,125.012,,,, +11,1KDJ_,13,LYS,,,,,,,,,,,,,,,,,,6.38,,,,,,,,,,,,,,,,,,,,,,,,,,117.141,,,, +12,1KDJ_,14,PHE,,,,,,,,,,,,,,,,,,8.281,,,,,,,,,,,,,,,,,,,,,,,,,,119.3,,,, +13,1KDJ_,15,TYR,,,,,,,,,,,,,,,,,,9.338,,,,,,,,,,,,,,,,,,,,,,,,,,118.33,,,, +14,1KDJ_,17,ASP,,,,,,,,,,,,,,,,,,7.786,,,,,,,,,,,,,,,,,,,,,,,,,,110.377,,,, +15,1KDJ_,18,SER,,,,,,,,,,,,,,,,,,7.139,,,,,,,,,,,,,,,,,,,,,,,,,,114.458,,,, +16,1KDJ_,19,ILE,,,,,,,,,,,,,,,,,,8.608,,,,,,,,,,,,,,,,,,,,,,,,,,125.31,,,, +17,1KDJ_,20,THR,,,,,,,,,,,,,,,,,,8.466,,,,,,,,,,,,,,,,,,,,,,,,,,124.513,,,, +18,1KDJ_,21,VAL,,,,,,,,,,,,,,,,,,9.066,,,,,,,,,,,,,,,,,,,,,,,,,,119.163,,,, +19,1KDJ_,22,SER,,,,,,,,,,,,,,,,,,8.073,,,,,,,,,,,,,,,,,,,,,,,,,,116.087,,,, +20,1KDJ_,23,ALA,,,,,,,,,,,,,,,,,,8.657,,,,,,,,,,,,,,,,,,,,,,,,,,125.384,,,, +21,1KDJ_,24,GLY,,,,,,,,,,,,,,,,,,8.747,,,,,,,,,,,,,,,,,,,,,,,,,,112.943,,,, +22,1KDJ_,25,GLU,,,,,,,,,,,,,,,,,,8.116,,,,,,,,,,,,,,,,,,,,,,,,,,123.106,,,, +23,1KDJ_,26,ALA,,,,,,,,,,,,,,,,,,8.497,,,,,,,,,,,,,,,,,,,,,,,,,,127.44,,,, +24,1KDJ_,27,VAL,,,,,,,,,,,,,,,,,,8.862,,,,,,,,,,,,,,,,,,,,,,,,,,121.845,,,, +25,1KDJ_,28,GLU,,,,,,,,,,,,,,,,,,8.449,,,,,,,,,,,,,,,,,,,,,,,,,,126.497,,,, +26,1KDJ_,29,PHE,,,,,,,,,,,,,,,,,,9.379,,,,,,,,,,,,,,,,,,,,,,,,,,127.468,,,, +27,1KDJ_,30,THR,,,,,,,,,,,,,,,,,,8.812,,,,,,,,,,,,,,,,,,,,,,,,,,118.141,,,, +28,1KDJ_,31,LEU,,,,,,,,,,,,,,,,,,9.252,,,,,,,,,,,,,,,,,,,,,,,,,,129.938,,,, +29,1KDJ_,32,VAL,,,,,,,,,,,,,,,,,,8.74,,,,,,,,,,,,,,,,,,,,,,,,,,130.266,,,, +30,1KDJ_,33,GLY,,,,,,,,,,,,,,,,,,8.289,,,,,,,,,,,,,,,,,,,,,,,,,,112.151,,,, +31,1KDJ_,34,GLU,,,,,,,,,,,,,,,,,,7.97,,,,,,,,,,,,,,,,,,,,,,,,,,113.881,,,, +32,1KDJ_,35,THR,,,,,,,,,,,,,,,,,,7.815,,,,,,,,,,,,,,,,,,,,,,,,,,119.095,,,, +33,1KDJ_,36,GLY,,,,,,,,,,,,,,,,,,8.189,,,,,,,,,,,,,,,,,,,,,,,,,,111.062,,,, +34,1KDJ_,37,HIS,,,,,,,,,,,,,,,,,,6.176,,,,,,,,,,,,,,,,,,,,,,,,,,117.243,,,, +35,1KDJ_,38,ASN,,,,,,,,,,,,,,,,,,10.378,,,,,,,,,,,,,,,,,,,,,,,,,,123.951,,,, +36,1KDJ_,39,ILE,,,,,,,,,,,,,,,,,,5.998,,,,,,,,,,,,,,,,,,,,,,,,,,112.582,,,, +37,1KDJ_,40,VAL,,,,,,,,,,,,,,,,,,8.607,,,,,,,,,,,,,,,,,,,,,,,,,,125.166,,,, +38,1KDJ_,41,PHE,,,,,,,,,,,,,,,,,,8.023,,,,,,,,,,,,,,,,,,,,,,,,,,121.638,,,, +39,1KDJ_,42,ASP,,,,,,,,,,,,,,,,,,8.777,,,,,,,,,,,,,,,,,,,,,,,,,,121.863,,,, +40,1KDJ_,43,ILE,,,,,,,,,,,,,,,,,,8.568,,,,,,,,,,,,,,,,,,,,,,,,,,123.923,,,, +41,1KDJ_,45,ALA,,,,,,,,,,,,,,,,,,8.602,,,,,,,,,,,,,,,,,,,,,,,,,,126.517,,,, +42,1KDJ_,46,GLY,,,,,,,,,,,,,,,,,,8.751,,,,,,,,,,,,,,,,,,,,,,,,,,109.931,,,, +43,1KDJ_,47,ALA,,,,,,,,,,,,,,,,,,7.432,,,,,,,,,,,,,,,,,,,,,,,,,,123.059,,,, +44,1KDJ_,49,GLY,,,,,,,,,,,,,,,,,,8.864,,,,,,,,,,,,,,,,,,,,,,,,,,110.658,,,, +45,1KDJ_,50,THR,,,,,,,,,,,,,,,,,,8.022,,,,,,,,,,,,,,,,,,,,,,,,,,111.834,,,, +46,1KDJ_,51,VAL,,,,,,,,,,,,,,,,,,6.927,,,,,,,,,,,,,,,,,,,,,,,,,,123.744,,,, +47,1KDJ_,52,ALA,,,,,,,,,,,,,,,,,,8.217,,,,,,,,,,,,,,,,,,,,,,,,,,121.648,,,, +48,1KDJ_,53,SER,,,,,,,,,,,,,,,,,,8.151,,,,,,,,,,,,,,,,,,,,,,,,,,111.567,,,, +49,1KDJ_,54,GLU,,,,,,,,,,,,,,,,,,7.655,,,,,,,,,,,,,,,,,,,,,,,,,,124.614,,,, +50,1KDJ_,55,LEU,,,,,,,,,,,,,,,,,,8.352,,,,,,,,,,,,,,,,,,,,,,,,,,119.62,,,, +51,1KDJ_,56,LYS,,,,,,,,,,,,,,,,,,8.105,,,,,,,,,,,,,,,,,,,,,,,,,,121.472,,,, +52,1KDJ_,57,ALA,,,,,,,,,,,,,,,,,,7.725,,,,,,,,,,,,,,,,,,,,,,,,,,120.516,,,, +53,1KDJ_,58,ALA,,,,,,,,,,,,,,,,,,7.166,,,,,,,,,,,,,,,,,,,,,,,,,,120.976,,,, +54,1KDJ_,59,SER,,,,,,,,,,,,,,,,,,7.086,,,,,,,,,,,,,,,,,,,,,,,,,,107.932,,,, +55,1KDJ_,60,MET,,,,,,,,,,,,,,,,,,8.545,,,,,,,,,,,,,,,,,,,,,,,,,,123.473,,,, +56,1KDJ_,61,ASP,,,,,,,,,,,,,,,,,,8.471,,,,,,,,,,,,,,,,,,,,,,,,,,120.239,,,, +57,1KDJ_,62,GLU,,,,,,,,,,,,,,,,,,8.367,,,,,,,,,,,,,,,,,,,,,,,,,,122.728,,,, +58,1KDJ_,63,ASN,,,,,,,,,,,,,,,,,,8.481,,,,,,,,,,,,,,,,,,,,,,,,,,114.163,,,, +59,1KDJ_,64,ASP,,,,,,,,,,,,,,,,,,7.65,,,,,,,,,,,,,,,,,,,,,,,,,,121.815,,,, +60,1KDJ_,65,LEU,,,,,,,,,,,,,,,,,,7.986,,,,,,,,,,,,,,,,,,,,,,,,,,118.377,,,, +61,1KDJ_,66,LEU,,,,,,,,,,,,,,,,,,8.891,,,,,,,,,,,,,,,,,,,,,,,,,,121.722,,,, +62,1KDJ_,67,SER,,,,,,,,,,,,,,,,,,7.97,,,,,,,,,,,,,,,,,,,,,,,,,,115.484,,,, +63,1KDJ_,68,GLU,,,,,,,,,,,,,,,,,,8.67,,,,,,,,,,,,,,,,,,,,,,,,,,117.979,,,, +64,1KDJ_,69,ASP,,,,,,,,,,,,,,,,,,7.723,,,,,,,,,,,,,,,,,,,,,,,,,,114.806,,,, +65,1KDJ_,70,GLU,,,,,,,,,,,,,,,,,,7.221,,,,,,,,,,,,,,,,,,,,,,,,,,119.705,,,, +66,1KDJ_,72,SER,,,,,,,,,,,,,,,,,,7.846,,,,,,,,,,,,,,,,,,,,,,,,,,113.749,,,, +67,1KDJ_,73,PHE,,,,,,,,,,,,,,,,,,8.986,,,,,,,,,,,,,,,,,,,,,,,,,,124.938,,,, +68,1KDJ_,74,LYS,,,,,,,,,,,,,,,,,,7.54,,,,,,,,,,,,,,,,,,,,,,,,,,127.183,,,, +69,1KDJ_,75,ALA,,,,,,,,,,,,,,,,,,8.729,,,,,,,,,,,,,,,,,,,,,,,,,,125.605,,,, +70,1KDJ_,76,LYS,,,,,,,,,,,,,,,,,,8.361,,,,,,,,,,,,,,,,,,,,,,,,,,122.27,,,, +71,1KDJ_,77,VAL,,,,,,,,,,,,,,,,,,8.8,,,,,,,,,,,,,,,,,,,,,,,,,,128.0,,,, +72,1KDJ_,78,SER,,,,,,,,,,,,,,,,,,9.262,,,,,,,,,,,,,,,,,,,,,,,,,,122.661,,,, +73,1KDJ_,79,THR,,,,,,,,,,,,,,,,,,8.096,,,,,,,,,,,,,,,,,,,,,,,,,,123.249,,,, +74,1KDJ_,81,GLY,,,,,,,,,,,,,,,,,,8.575,,,,,,,,,,,,,,,,,,,,,,,,,,110.06,,,, +75,1KDJ_,82,THR,,,,,,,,,,,,,,,,,,7.631,,,,,,,,,,,,,,,,,,,,,,,,,,114.907,,,, +76,1KDJ_,83,TYR,,,,,,,,,,,,,,,,,,9.617,,,,,,,,,,,,,,,,,,,,,,,,,,127.823,,,, +77,1KDJ_,84,THR,,,,,,,,,,,,,,,,,,9.437,,,,,,,,,,,,,,,,,,,,,,,,,,115.794,,,, +78,1KDJ_,85,PHE,,,,,,,,,,,,,,,,,,7.966,,,,,,,,,,,,,,,,,,,,,,,,,,118.681,,,, +79,1KDJ_,86,TYR,,,,,,,,,,,,,,,,,,9.026,,,,,,,,,,,,,,,,,,,,,,,,,,117.404,,,, +80,1KDJ_,87,CYS,,,,,,,,,,,,,,,,,,7.39,,,,,,,,,,,,,,,,,,,,,,,,,,122.197,,,, +81,1KDJ_,88,THR,,,,,,,,,,,,,,,,,,9.289,,,,,,,,,,,,,,,,,,,,,,,,,,123.948,,,, +82,1KDJ_,90,HIS,,,,,,,,,,,,,,,,,,7.777,,,,,,,,,,,,,,,,,,,,,,,,,,116.316,,,, +83,1KDJ_,91,LYS,,,,,,,,,,,,,,,,,,7.835,,,,,,,,,,,,,,,,,,,,,,,,,,128.642,,,, +84,1KDJ_,92,SER,,,,,,,,,,,,,,,,,,8.859,,,,,,,,,,,,,,,,,,,,,,,,,,113.942,,,, +85,1KDJ_,93,ALA,,,,,,,,,,,,,,,,,,7.479,,,,,,,,,,,,,,,,,,,,,,,,,,124.214,,,, +86,1KDJ_,94,ASN,,,,,,,,,,,,,,,,,,8.146,,,,,,,,,,,,,,,,,,,,,,,,,,113.231,,,, +87,1KDJ_,95,MET,,,,,,,,,,,,,,,,,,7.235,,,,,,,,,,,,,,,,,,,,,,,,,,119.335,,,, +88,1KDJ_,96,LYS,,,,,,,,,,,,,,,,,,7.409,,,,,,,,,,,,,,,,,,,,,,,,,,125.827,,,, +89,1KDJ_,97,GLY,,,,,,,,,,,,,,,,,,8.051,,,,,,,,,,,,,,,,,,,,,,,,,,110.438,,,, +90,1KDJ_,98,THR,,,,,,,,,,,,,,,,,,8.104,,,,,,,,,,,,,,,,,,,,,,,,,,113.617,,,, +91,1KDJ_,99,LEU,,,,,,,,,,,,,,,,,,9.631,,,,,,,,,,,,,,,,,,,,,,,,,,128.793,,,, +92,1KDJ_,100,THR,,,,,,,,,,,,,,,,,,9.368,,,,,,,,,,,,,,,,,,,,,,,,,,125.808,,,, +93,1KDJ_,101,VAL,,,,,,,,,,,,,,,,,,9.278,,,,,,,,,,,,,,,,,,,,,,,,,,128.464,,,, +94,1KDJ_,102,LYS,,,,,,,,,,,,,,,,,,8.791,,,,,,,,,,,,,,,,,,,,,,,,,,133.268,,,, diff --git a/train_model/test_targets/1KTZA.csv b/train_model/test_targets/1KTZA.csv index 572b94e..4cdd44a 100644 --- a/train_model/test_targets/1KTZA.csv +++ b/train_model/test_targets/1KTZA.csv @@ -1,83 +1,102 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1KTZA,GLU,13,,,,,, -1KTZA,ASN,14,,,,,, -1KTZA,CYS,15,,,,,, -1KTZA,CYS,16,,4.81,,,, -1KTZA,VAL,17,7.78,4.15,,,,119.79 -1KTZA,ARG,18,8.96,4.63,,,,127.39 -1KTZA,PRO,19,,,,,, -1KTZA,LEU,20,,4.55,,,, -1KTZA,TYR,21,8.99,4.22,,,,130.79 -1KTZA,ILE,22,7.92,3.82,,,,127.79 -1KTZA,ASP,23,8.55,4.61,,,,117.79 -1KTZA,PHE,24,8.28,3.97,,,,125.09 -1KTZA,ARG,25,8.74,3.94,,,,118.39 -1KTZA,GLN,26,8.46,4.17,,,,115.39 -1KTZA,ASP,27,8.04,4.91,,,,113.49 -1KTZA,LEU,28,6.62,4.22,,,,116.29 -1KTZA,GLY,29,8.18,,,,,108.19 -1KTZA,TRP,30,7.84,4.81,,,,120.99 -1KTZA,LYS,31,8.31,4.14,,,,121.09 -1KTZA,TRP,32,7.18,4.62,,,,113.89 -1KTZA,VAL,33,6.8,3.46,,,,122.29 -1KTZA,HIS,34,9.06,4.69,,,,128.49 -1KTZA,GLU,35,,4.53,,,, -1KTZA,PRO,36,,5.06,,,, -1KTZA,LYS,37,8.8,4.37,,,,115.79 -1KTZA,GLY,38,7.67,,,,,105.49 -1KTZA,TYR,39,7.99,4.71,,,,116.09 -1KTZA,TYR,40,8.62,4.58,,,,119.69 -1KTZA,ALA,41,7.1,4.29,,,,129.59 -1KTZA,ASN,42,7.85,4.87,,,,104.59 -1KTZA,PHE,43,8.24,4.81,,,,109.59 -1KTZA,CYS,44,8.87,5.15,,,,117.89 -1KTZA,SER,45,8.3,4.73,,,,114.49 -1KTZA,GLY,46,8.62,,,,,115.19 -1KTZA,PRO,47,,4.42,,,, -1KTZA,CYS,48,8.09,5.09,,,,117.29 -1KTZA,PRO,49,,4.48,,,, -1KTZA,TYR,50,8.14,4.41,,,,119.89 -1KTZA,LEU,51,7.75,4.34,,,,124.49 -1KTZA,ARG,52,8.11,4.26,,,,121.49 -1KTZA,SER,53,8.13,4.43,,,,115.69 -1KTZA,ALA,54,8.29,4.24,,,,124.89 -1KTZA,SER,73,8.59,4.4350000000000005,,,,117.24 -1KTZA,ALA,74,7.95,4.63,,,,123.79 -1KTZA,SER,75,8.21,4.77,,,,115.69 -1KTZA,PRO,76,,4.45,,,, -1KTZA,CYS,77,8.55,4.84,,,,119.59 -1KTZA,CYS,78,8.58,4.98,,,,125.19 -1KTZA,VAL,79,9.18,5.04,,,,122.39 -1KTZA,PRO,80,,4.72,,,, -1KTZA,GLN,81,8.87,4.5,,,,122.59 -1KTZA,ASP,82,7.42,4.91,,,,115.89 -1KTZA,LEU,83,8.5,5.49,,,,125.19 -1KTZA,GLU,84,9.52,5.05,,,,120.09 -1KTZA,PRO,85,,5.14,,,, -1KTZA,LEU,86,8.51,4.65,,,,118.39 -1KTZA,THR,87,8.44,4.99,,,,123.79 -1KTZA,ILE,88,8.95,5.02,,,,120.59 -1KTZA,LEU,89,8.85,5.55,,,,122.59 -1KTZA,TYR,90,9.44,5.1,,,,125.79 -1KTZA,TYR,91,8.99,4.92,,,,118.39 -1KTZA,VAL,92,8.38,4.16,,,,122.29 -1KTZA,GLY,93,8.87,,,,,117.49 -1KTZA,ARG,94,8.8,4.4,,,,124.89 -1KTZA,THR,95,8.27,4.67,,,,118.69 -1KTZA,PRO,96,,3.88,,,, -1KTZA,LYS,97,8.78,4.34,,,,122.69 -1KTZA,VAL,98,7.94,5.18,,,,119.49 -1KTZA,GLU,99,8.97,4.87,,,,123.39 -1KTZA,GLN,100,8.68,5.04,,,,121.79 -1KTZA,LEU,101,9.09,4.75,,,,126.69 -1KTZA,SER,102,8.54,4.12,,,,117.79 -1KTZA,ASN,103,8.93,3.96,,,,115.39 -1KTZA,MET,104,7.44,4.93,,,,113.39 -1KTZA,VAL,105,8.67,4.78,,,,120.89 -1KTZA,VAL,106,9.28,4.12,,,,127.39 -1KTZA,LYS,107,8.69,4.57,,,,125.79 -1KTZA,SER,108,7.87,4.64,,,,110.29 -1KTZA,CYS,109,8.69,5.26,,,,119.59 -1KTZA,LYS,110,9.74,4.66,,,,119.29 -1KTZA,CYS,111,,5.19,,,, -1KTZA,SER,112,9.18,4.36,,,,121.49 +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1KTZA,1,ALA,,,,,,,,,,,,,,,,,,,4.11,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +1,1KTZA,2,LEU,,,,,,,,,,,,,,,,,,8.53,4.41,,,,,,,,,,,,,,,,,,,,,,,,,121.4,,,, +2,1KTZA,3,ASP,,,,,,,,,,,,,,,,,,8.41,4.81,,,,,,,,,,,,,,,,,,,,,,,,,120.1,,,, +3,1KTZA,4,THR,,,,,,,,,,,,,,,,,,7.97,4.08,,,,,,,,,,,,,,,,,,,,,,,,,114.5,,,, +4,1KTZA,5,ASN,,,,,,,,,,,,,,,,,,8.18,4.68,,,,,,,,,,,,,,,,,,,,,,,,,121.0,,,, +5,1KTZA,16,CYS,,,,,,,,,,,,,,,,,,,4.81,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +6,1KTZA,17,VAL,,,,,,,,,,,,,,,,,,7.78,4.15,,,,,,,,,,,,,,,,,,,,,,,,,120.2,,,, +7,1KTZA,18,ARG,,,,,,,,,,,,,,,,,,8.96,4.63,,,,,,,,,,,,,,,,,,,,,,,,,127.8,,,, +8,1KTZA,20,LEU,,,,,,,,,,,,,,,,,,,4.55,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +9,1KTZA,21,TYR,,,,,,,,,,,,,,,,,,8.99,4.22,,,,,,,,,,,,,,,,,,,,,,,,,131.2,,,, +10,1KTZA,22,ILE,,,,,,,,,,,,,,,,,,7.92,3.82,,,,,,,,,,,,,,,,,,,,,,,,,128.2,,,, +11,1KTZA,23,ASP,,,,,,,,,,,,,,,,,,8.55,4.61,,,,,,,,,,,,,,,,,,,,,,,,,118.2,,,, +12,1KTZA,24,PHE,,,,,,,,,,,,,,,,,,8.28,3.97,,,,,,,,,,,,,,,,,,,,,,,,,125.5,,,, +13,1KTZA,25,ARG,,,,,,,,,,,,,,,,,,8.74,3.94,,,,,,,,,,,,,,,,,,,,,,,,,118.8,,,, +14,1KTZA,26,GLN,,,,,,,,,,,,,,,,,,8.46,4.17,,,,,,,,,,,,,,,,,,,,,,,,,115.8,,,, +15,1KTZA,27,ASP,,,,,,,,,,,,,,,,,,8.04,4.91,,,,,,,,,,,,,,,,,,,,,,,,,113.9,,,, +16,1KTZA,28,LEU,,,,,,,,,,,,,,,,,,6.62,4.22,,,,,,,,,,,,,,,,,,,,,,,,,116.7,,,, +17,1KTZA,29,GLY,,,,,,,,,,,,,,,,,,8.18,4.135,,,,,,,,,,,,,,,,,,,,,,,,,108.6,,,, +18,1KTZA,30,TRP,,,,,,,,,,,,,,,,,,7.84,4.81,,,,,,,,,,10.15,,,,,,,,,,,,,,,121.4,,,127.4, +19,1KTZA,31,LYS,,,,,,,,,,,,,,,,,,8.31,4.14,,,,,,,,,,,,,,,,,,,,,,,,,121.5,,,, +20,1KTZA,32,TRP,,,,,,,,,,,,,,,,,,7.18,4.62,,,,,,,,,,9.88,,,,,,,,,,,,,,,114.3,,,128.7, +21,1KTZA,33,VAL,,,,,,,,,,,,,,,,,,6.8,3.46,,,,,,,,,,,,,,,,,,,,,,,,,122.7,,,, +22,1KTZA,34,HIS,,,,,,,,,,,,,,,,,,9.06,4.69,,,,,,,,,,,,,,,,,,,,,,,,,128.9,,,, +23,1KTZA,35,GLU,,,,,,,,,,,,,,,,,,,4.53,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +24,1KTZA,36,PRO,,,,,,,,,,,,,,,,,,,5.06,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +25,1KTZA,37,LYS,,,,,,,,,,,,,,,,,,8.8,4.37,,,,,,,,,,,,,,,,,,,,,,,,,116.2,,,, +26,1KTZA,38,GLY,,,,,,,,,,,,,,,,,,7.67,3.6500000000000004,,,,,,,,,,,,,,,,,,,,,,,,,105.9,,,, +27,1KTZA,39,TYR,,,,,,,,,,,,,,,,,,7.99,4.71,,,,,,,,,,,,,,,,,,,,,,,,,116.5,,,, +28,1KTZA,40,TYR,,,,,,,,,,,,,,,,,,8.62,4.58,,,,,,,,,,,,,,,,,,,,,,,,,120.1,,,, +29,1KTZA,41,ALA,,,,,,,,,,,,,,,,,,7.1,4.29,,,,,,,,,,,,,,,,,,,,,,,,,130.0,,,, +30,1KTZA,42,ASN,,,,,,,,,,,,,,,,,,7.85,4.87,,,,,,,,,,,,,,,,,,,,,,,,,105.0,,,, +31,1KTZA,43,PHE,,,,,,,,,,,,,,,,,,8.24,4.81,,,,,,,,,,,,,,,,,,,,,,,,,110.0,,,, +32,1KTZA,44,CYS,,,,,,,,,,,,,,,,,,8.87,5.15,,,,,,,,,,,,,,,,,,,,,,,,,118.3,,,, +33,1KTZA,45,SER,,,,,,,,,,,,,,,,,,8.3,4.73,,,,,,,,,,,,,,,,,,,,,,,,,114.9,,,, +34,1KTZA,46,GLY,,,,,,,,,,,,,,,,,,8.62,3.94,,,,,,,,,,,,,,,,,,,,,,,,,115.6,,,, +35,1KTZA,47,PRO,,,,,,,,,,,,,,,,,,,4.42,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +36,1KTZA,48,CYS,,,,,,,,,,,,,,,,,,8.09,5.09,,,,,,,,,,,,,,,,,,,,,,,,,117.7,,,, +37,1KTZA,49,PRO,,,,,,,,,,,,,,,,,,,4.48,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +38,1KTZA,50,TYR,,,,,,,,,,,,,,,,,,8.14,4.41,,,,,,,,,,,,,,,,,,,,,,,,,120.3,,,, +39,1KTZA,51,LEU,,,,,,,,,,,,,,,,,,7.75,4.34,,,,,,,,,,,,,,,,,,,,,,,,,124.9,,,, +40,1KTZA,52,ARG,,,,,,,,,,,,,,,,,,8.11,4.26,,,,,,,,,,,,,,,,,,,,,,,,,121.9,,,, +41,1KTZA,53,SER,,,,,,,,,,,,,,,,,,8.13,4.43,,,,,,,,,,,,,,,,,,,,,,,,,116.1,,,, +42,1KTZA,54,ALA,,,,,,,,,,,,,,,,,,8.29,4.37,,,,,,,,,,,,,,,,,,,,,,,,,125.3,,,, +43,1KTZA,55,ASP,,,,,,,,,,,,,,,,,,8.3,4.77,,,,,,,,,,,,,,,,,,,,,,,,,117.3,,,, +44,1KTZA,56,THR,,,,,,,,,,,,,,,,,,8.0,4.4,,,,,,,,,,,,,,,,,,,,,,,,,113.2,,,, +45,1KTZA,57,THR,,,,,,,,,,,,,,,,,,8.02,4.32,,,,,,,,,,,,,,,,,,,,,,,,,114.8,,,, +46,1KTZA,58,HIS,,,,,,,,,,,,,,,,,,8.36,4.76,,,,,,,,,,,,,,,,,,,,,,,,,119.4,,,, +47,1KTZA,59,SER,,,,,,,,,,,,,,,,,,8.24,4.55,,,,,,,,,,,,,,,,,,,,,,,,,116.0,,,, +48,1KTZA,60,THR,,,,,,,,,,,,,,,,,,8.19,4.43,,,,,,,,,,,,,,,,,,,,,,,,,115.7,,,, +49,1KTZA,61,VAL,,,,,,,,,,,,,,,,,,8.03,4.11,,,,,,,,,,,,,,,,,,,,,,,,,121.1,,,, +50,1KTZA,62,LEU,,,,,,,,,,,,,,,,,,8.08,4.32,,,,,,,,,,,,,,,,,,,,,,,,,123.9,,,, +51,1KTZA,63,GLY,,,,,,,,,,,,,,,,,,8.12,3.94,,,,,,,,,,,,,,,,,,,,,,,,,108.3,,,, +52,1KTZA,64,LEU,,,,,,,,,,,,,,,,,,7.84,4.25,,,,,,,,,,,,,,,,,,,,,,,,,121.0,,,, +53,1KTZA,65,TYR,,,,,,,,,,,,,,,,,,8.02,4.54,,,,,,,,,,,,,,,,,,,,,,,,,118.6,,,, +54,1KTZA,66,ASN,,,,,,,,,,,,,,,,,,8.18,4.72,,,,,,,,,,,,,,,,,,,,,,,,,118.8,,,, +55,1KTZA,67,THR,,,,,,,,,,,,,,,,,,7.92,4.33,,,,,,,,,,,,,,,,,,,,,,,,,113.1,,,, +56,1KTZA,68,LEU,,,,,,,,,,,,,,,,,,8.02,4.38,,,,,,,,,,,,,,,,,,,,,,,,,122.4,,,, +57,1KTZA,69,ASN,,,,,,,,,,,,,,,,,,8.1,5.0,,,,,,,,,,,,,,,,,,,,,,,,,118.6,,,, +58,1KTZA,70,PRO,,,,,,,,,,,,,,,,,,,4.42,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +59,1KTZA,71,GLU,,,,,,,,,,,,,,,,,,8.13,4.33,,,,,,,,,,,,,,,,,,,,,,,,,117.1,,,, +60,1KTZA,72,ALA,,,,,,,,,,,,,,,,,,7.96,4.36,,,,,,,,,,,,,,,,,,,,,,,,,122.8,,,, +61,1KTZA,73,SER,,,,,,,,,,,,,,,,,,8.0,4.51,,,,,,,,,,,,,,,,,,,,,,,,,113.4,,,, +62,1KTZA,74,ALA,,,,,,,,,,,,,,,,,,7.95,4.63,,,,,,,,,,,,,,,,,,,,,,,,,124.2,,,, +63,1KTZA,75,SER,,,,,,,,,,,,,,,,,,8.21,4.77,,,,,,,,,,,,,,,,,,,,,,,,,116.1,,,, +64,1KTZA,76,PRO,,,,,,,,,,,,,,,,,,,4.45,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +65,1KTZA,77,CYS,,,,,,,,,,,,,,,,,,8.55,4.84,,,,,,,,,,,,,,,,,,,,,,,,,120.0,,,, +66,1KTZA,78,CYS,,,,,,,,,,,,,,,,,,8.58,4.98,,,,,,,,,,,,,,,,,,,,,,,,,125.6,,,, +67,1KTZA,79,VAL,,,,,,,,,,,,,,,,,,9.18,5.04,,,,,,,,,,,,,,,,,,,,,,,,,122.8,,,, +68,1KTZA,80,PRO,,,,,,,,,,,,,,,,,,,4.72,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +69,1KTZA,81,GLN,,,,,,,,,,,,,,,,,,8.87,4.5,,,,,,,,,,,,,,,,,,,,,,,,,123.0,,,, +70,1KTZA,82,ASP,,,,,,,,,,,,,,,,,,7.42,4.91,,,,,,,,,,,,,,,,,,,,,,,,,116.3,,,, +71,1KTZA,83,LEU,,,,,,,,,,,,,,,,,,8.5,5.49,,,,,,,,,,,,,,,,,,,,,,,,,125.6,,,, +72,1KTZA,84,GLU,,,,,,,,,,,,,,,,,,9.52,5.05,,,,,,,,,,,,,,,,,,,,,,,,,120.5,,,, +73,1KTZA,85,PRO,,,,,,,,,,,,,,,,,,,5.14,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +74,1KTZA,86,LEU,,,,,,,,,,,,,,,,,,8.51,4.65,,,,,,,,,,,,,,,,,,,,,,,,,118.8,,,, +75,1KTZA,87,THR,,,,,,,,,,,,,,,,,,8.44,4.99,,,,,,,,,,,,,,,,,,,,,,,,,124.2,,,, +76,1KTZA,88,ILE,,,,,,,,,,,,,,,,,,8.95,5.02,,,,,,,,,,,,,,,,,,,,,,,,,121.0,,,, +77,1KTZA,89,LEU,,,,,,,,,,,,,,,,,,8.85,5.55,,,,,,,,,,,,,,,,,,,,,,,,,123.0,,,, +78,1KTZA,90,TYR,,,,,,,,,,,,,,,,,,9.44,5.1,,,,,,,,,,,,,,,,,,,,,,,,,126.2,,,, +79,1KTZA,91,TYR,,,,,,,,,,,,,,,,,,8.99,4.92,,,,,,,,,,,,,,,,,,,,,,,,,118.8,,,, +80,1KTZA,92,VAL,,,,,,,,,,,,,,,,,,8.38,4.16,,,,,,,,,,,,,,,,,,,,,,,,,122.7,,,, +81,1KTZA,93,GLY,,,,,,,,,,,,,,,,,,8.87,3.87,,,,,,,,,,,,,,,,,,,,,,,,,117.9,,,, +82,1KTZA,94,ARG,,,,,,,,,,,,,,,,,,8.8,4.4,,,,,,,,,,,,,,,,,,,,,,,,,125.3,,,, +83,1KTZA,95,THR,,,,,,,,,,,,,,,,,,8.27,4.67,,,,,,,,,,,,,,,,,,,,,,,,,119.1,,,, +84,1KTZA,96,PRO,,,,,,,,,,,,,,,,,,,3.88,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +85,1KTZA,97,LYS,,,,,,,,,,,,,,,,,,8.78,4.34,,,,,,,,,,,,,,,,,,,,,,,,,123.1,,,, +86,1KTZA,98,VAL,,,,,,,,,,,,,,,,,,7.94,5.18,,,,,,,,,,,,,,,,,,,,,,,,,119.9,,,, +87,1KTZA,99,GLU,,,,,,,,,,,,,,,,,,8.97,4.87,,,,,,,,,,,,,,,,,,,,,,,,,123.8,,,, +88,1KTZA,100,GLN,,,,,,,,,,,,,,,,,,8.68,5.04,,,,,,,,,,,,,,,,,,,,,,,,,122.2,,,, +89,1KTZA,101,LEU,,,,,,,,,,,,,,,,,,9.09,4.75,,,,,,,,,,,,,,,,,,,,,,,,,127.1,,,, +90,1KTZA,102,SER,,,,,,,,,,,,,,,,,,8.54,4.12,,,,,,,,,,,,,,,,,,,,,,,,,118.2,,,, +91,1KTZA,103,ASN,,,,,,,,,,,,,,,,,,8.93,3.96,,,,,,,,,,,,,,,,,,,,,,,,,115.8,,,, +92,1KTZA,104,MET,,,,,,,,,,,,,,,,,,7.44,4.93,,,,,,,,,,,,,,,,,,,,,,,,,113.8,,,, +93,1KTZA,105,VAL,,,,,,,,,,,,,,,,,,8.67,4.78,,,,,,,,,,,,,,,,,,,,,,,,,121.3,,,, +94,1KTZA,106,VAL,,,,,,,,,,,,,,,,,,9.28,4.12,,,,,,,,,,,,,,,,,,,,,,,,,127.8,,,, +95,1KTZA,107,LYS,,,,,,,,,,,,,,,,,,8.69,4.57,,,,,,,,,,,,,,,,,,,,,,,,,126.2,,,, +96,1KTZA,108,SER,,,,,,,,,,,,,,,,,,7.87,4.64,,,,,,,,,,,,,,,,,,,,,,,,,110.7,,,, +97,1KTZA,109,CYS,,,,,,,,,,,,,,,,,,8.69,5.26,,,,,,,,,,,,,,,,,,,,,,,,,120.0,,,, +98,1KTZA,110,LYS,,,,,,,,,,,,,,,,,,9.74,4.66,,,,,,,,,,,,,,,,,,,,,,,,,119.7,,,, +99,1KTZA,111,CYS,,,,,,,,,,,,,,,,,,,5.19,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +100,1KTZA,112,SER,,,,,,,,,,,,,,,,,,9.18,4.36,,,,,,,,,,,,,,,,,,,,,,,,,121.9,,,, diff --git a/train_model/test_targets/1KTZB.csv b/train_model/test_targets/1KTZB.csv index 797bcc4..73658cb 100644 --- a/train_model/test_targets/1KTZB.csv +++ b/train_model/test_targets/1KTZB.csv @@ -1,107 +1,108 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1KTZB,PRO,25,,4.48,174.83,62.73,32.39666666666667, -1KTZB,GLN,26,8.83,4.3,173.33666666666667,55.056666666666665,32.18333333333334,121.57666666666667 -1KTZB,LEU,27,7.936666666666667,5.04,178.56333333333336,53.72,43.60666666666666,118.83 -1KTZB,CYS,28,9.063333333333333,5.1,175.37333333333333,52.75,43.10999999999999,119.20666666666666 -1KTZB,LYS,29,9.19,5.02,177.32000000000002,54.97,29.439999999999998,120.30666666666666 -1KTZB,PHE,30,8.299999999999999,5.28,174.26000000000002,54.333333333333336,39.36333333333333,126.66333333333334 -1KTZB,CYS,31,8.57,4.89,174.83333333333334,61.13333333333333,40.18333333333334,119.36000000000001 -1KTZB,ASP,32,9.38,4.1,174.73333333333332,57.97666666666667,40.169999999999995,117.89666666666666 -1KTZB,VAL,33,8.086666666666666,4.02,175.73333333333335,64.59,31.713333333333335,121.8 -1KTZB,ARG,34,8.613333333333335,4.75,175.69333333333336,52.576666666666675,34.14333333333334,127.24000000000001 -1KTZB,PHE,35,8.51,4.91,175.92666666666665,59.28333333333333,38.906666666666666,120.26 -1KTZB,SER,36,8.106666666666667,4.83,173.00333333333333,56.38666666666668,66.57000000000001,117.25 -1KTZB,THR,37,8.226666666666667,4.5,174.78666666666666,60.96333333333333,69.10000000000001,113.41666666666667 -1KTZB,CYS,38,8.516666666666667,4.45,173.01666666666665,56.919999999999995,40.76333333333333,123.14999999999999 -1KTZB,ASP,39,8.056666666666667,4.8,174.76666666666668,53.6,42.46333333333333,126.2 -1KTZB,ASN,40,7.866666666666667,2.92,173.46,52.88,36.71666666666667,118.49666666666667 -1KTZB,GLN,41,7.353333333333333,4.06,175.00333333333333,54.85666666666666,31.62,114.94333333333334 -1KTZB,LYS,42,8.416666666666666,4.13,175.34,58.16,31.973333333333333,118.7 -1KTZB,SER,43,7.713333333333334,5.27,172.51666666666665,57.6,65.20666666666666,112.87666666666667 -1KTZB,CYS,44,9.19,4.85,172.38,53.903333333333336,46.795,119.29666666666667 -1KTZB,MET,45,8.403333333333334,5.52,178.54,53.32,39.385000000000005,121.43666666666667 -1KTZB,SER,46,9.183333333333335,3.78,176.0566666666667,62.086666666666666,63.68000000000001,116.81333333333333 -1KTZB,ASN,47,8.946666666666667,4.28,173.905,54.69333333333333,37.53,118.58 -1KTZB,CYS,48,8.1,5.02,175.215,54.086666666666666,37.8,116.59333333333335 -1KTZB,SER,49,8.839999999999998,4.52,172.83333333333334,59.203333333333326,63.52,125.57666666666667 -1KTZB,ILE,50,7.416666666666667,4.18,174.48333333333335,61.81333333333333,38.43,123.37333333333333 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+79,1KTZB,84,LYS,175.42,55.52,32.35,,,,,,,,,,,,,,,8.07,,,,,,,,,,,,,,,,,,,,,,,,,,120.86,,,, +80,1KTZB,85,LYS,173.44,52.91,33.71,,,,,,,,,,,,,,,8.85,,,,,,,,,,,,,,,,,,,,,,,,,,126.14,,,, +81,1KTZB,86,PRO,176.15,63.98,31.3,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +82,1KTZB,87,GLY,173.8,45.36,,,,,,,,,,,,,,,,8.64,,,,,,,,,,,,,,,,,,,,,,,,,,111.29,,,, +83,1KTZB,88,GLU,174.31,55.42,32.58,,,,,,,,,,,,,,,7.93,,,,,,,,,,,,,,,,,,,,,,,,,,117.98,,,, +84,1KTZB,89,THR,173.21,62.07,69.75,,,,,,,,,,,,,,,8.55,,,,,,,,,,,,,,,,,,,,,,,,,,118.2,,,, +85,1KTZB,90,PHE,172.56,56.49,41.56,,,,,,,,,,,,,,,9.16,,,,,,,,,,,,,,,,,,,,,,,,,,127.62,,,, +86,1KTZB,91,PHE,,55.98,43.25,,,,,,,,,,,,,,,9.61,,,,,,,,,,,,,,,,,,,,,,,,,,124.12,,,, +87,1KTZB,94,SER,171.6,57.16,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +88,1KTZB,95,CYS,174.83,54.4,45.85,,,,,,,,,,,,,,,8.71,,,,,,,,,,,,,,,,,,,,,,,,,,110.21,,,, +89,1KTZB,96,SER,174.38,56.67,63.27,,,,,,,,,,,,,,,8.68,,,,,,,,,,,,,,,,,,,,,,,,,,113.1,,,, +90,1KTZB,97,SER,174.37,57.55,66.1,,,,,,,,,,,,,,,7.42,,,,,,,,,,,,,,,,,,,,,,,,,,114.74,,,, +91,1KTZB,98,ASP,177.69,56.34,40.22,,,,,,,,,,,,,,,8.71,,,,,,,,,,,,,,,,,,,,,,,,,,123.38,,,, +92,1KTZB,99,GLU,177.32,58.08,27.54,,,,,,,,,,,,,,,9.63,,,,,,,,,,,,,,,,,,,,,,,,,,113.98,,,, +93,1KTZB,100,CYS,174.23,58.69,46.37,,,,,,,,,,,,,,,8.1,,,,,,,,,,,,,,,,,,,,,,,,,,116.46,,,, +94,1KTZB,101,ASN,170.94,52.11,35.56,,,,,,,,,,,,,,,8.0,,,,,,,,,,,,,,,,,,,,,,,,,,116.4,,,, +95,1KTZB,102,ASP,175.04,54.61,43.19,,,,,,,,,,,,,,,7.4,,,,,,,,,,,,,,,,,,,,,,,,,,111.23,,,, +96,1KTZB,103,ASN,,51.54,38.93,,,,,,,,,,,,,,,7.11,,,,,,,,,,,,,,,,,,,,,,,,,,114.81,,,, +97,1KTZB,104,ILE,,,,,14.01,,,,,,,,,,,,,,,,,,0.57,,,,,,,,,,,,,,,,,,,,,,,,, +98,1KTZB,105,ILE,175.05,60.6,38.84,,13.38,,,,,,,,,,,,,,,,,,0.68,,,,,,,,,,,,,,,,,,,,,,,,, +99,1KTZB,106,PHE,176.15,58.41,38.94,,,,,,,,,,,,,,,8.57,,,,,,,,,,,,,,,,,,,,,,,,,,124.28,,,, +100,1KTZB,107,SER,173.73,57.43,64.22,,,,,,,,,,,,,,,8.11,,,,,,,,,,,,,,,,,,,,,,,,,,114.14,,,, +101,1KTZB,108,GLU,176.22,56.45,29.9,,,,,,,,,,,,,,,8.59,,,,,,,,,,,,,,,,,,,,,,,,,,123.75,,,, +102,1KTZB,109,GLU,176.07,56.32,29.72,,,,,,,,,,,,,,,8.29,,,,,,,,,,,,,,,,,,,,,,,,,,121.1,,,, +103,1KTZB,110,TYR,175.84,57.45,37.99,,,,,,,,,,,,,,,8.01,,,,,,,,,,,,,,,,,,,,,,,,,,120.42,,,, +104,1KTZB,111,ASN,,51.28,,,,,,,,,,,,,,,,8.15,,,,,,,,,,,,,,,,,,,,,,,,,,120.32,,,, +105,1KTZB,115,PRO,176.77,63.34,31.08,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +106,1KTZB,116,GLU,,54.08,40.42,,,,,,,,,,,,,,,8.15,,,,,,,,,,,,,,,,,,,,,,,,,,118.81,,,, diff --git a/train_model/test_targets/1KX9B.csv b/train_model/test_targets/1KX9B.csv index 8cdbf19..191fa51 100644 --- a/train_model/test_targets/1KX9B.csv +++ b/train_model/test_targets/1KX9B.csv @@ -1,103 +1,109 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1KX9B,ILE,11,7.93,3.99,,,,123.34 -1KX9B,ASN,12,8.47,4.65,,,,121.76 -1KX9B,LEU,13,8.31,3.83,,,,120.96 -1KX9B,ASP,14,8.1,4.11,,,,117.4 -1KX9B,GLU,15,7.46,3.98,,,,118.38 -1KX9B,ILE,16,7.34,3.57,,,,118.81 -1KX9B,LEU,17,7.57,3.58,,,,117.57 -1KX9B,ALA,18,7.19,4.29,,,,119.7 -1KX9B,ASN,19,7.32,4.82,,,,117.61 -1KX9B,LYS,20,8.16,4.04,,,,115.91 -1KX9B,ARG,21,7.51,4.22,,,,120.33 -1KX9B,LEU,22,8.54,3.98,,,,123.26 -1KX9B,LEU,23,8.42,4.34,,,,124.54 -1KX9B,VAL,24,8.57,3.46,,,,118.27 -1KX9B,ALA,25,7.46,4.15,,,,121.56 -1KX9B,TYR,26,8.42,4.34,,,,120.72 -1KX9B,VAL,27,9.17,3.18,,,,121.48 -1KX9B,ASN,28,8.78,4.29,,,,121.89 -1KX9B,CYS,29,7.4,4.46,,,,118.78 -1KX9B,VAL,30,8.27,3.41,,,,122.7 -1KX9B,MET,31,8.47,4.55,,,,115.43 -1KX9B,GLU,32,7.89,4.28,,,,114.86 -1KX9B,ARG,33,8.59,4.69,,,,117.65 -1KX9B,GLY,34,7.23,,,,,107.41 -1KX9B,LYS,35,8.41,4.19,,,, -1KX9B,CYS,36,7.48,3.89,,,,111.16 -1KX9B,SER,37,7.31,4.58,,,,116.15 -1KX9B,PRO,38,,4.05,,,, -1KX9B,GLU,39,9.19,4.06,,,,117.52 -1KX9B,GLY,40,8.19,,,,,123.12 -1KX9B,LYS,41,8.51,3.84,,,,123.42 -1KX9B,GLU,42,7.38,4.02,,,,120.21 -1KX9B,LEU,43,7.8,4.01,,,,118.4 -1KX9B,LYS,44,8.66,3.86,,,,113.98 -1KX9B,GLU,45,7.77,5.46,,,,116.12 -1KX9B,HIS,46,7.77,5.24,,,,111.9 -1KX9B,LEU,47,8.64,4.64,,,,120.2 -1KX9B,GLN,48,8.59,4.29,,,,117.79 -1KX9B,ASP,49,8.33,4.05,,,, -1KX9B,ALA,50,8.61,3.94,,,,123.93 -1KX9B,ILE,51,8.6,3.18,,,,118.66 -1KX9B,GLU,52,,,,,, -1KX9B,ASN,53,7.62,4.76,,,,112.55 -1KX9B,GLY,54,6.31,,,,,108.49 -1KX9B,CYS,55,8.67,4.29,,,,121.33 -1KX9B,LYS,56,7.18,3.93,,,,117.01 -1KX9B,LYS,57,9.51,4.42,,,,117.55 -1KX9B,CYS,58,7.44,4.42,,,,119.34 -1KX9B,THR,59,8.51,4.14,,,,114.99 -1KX9B,GLU,60,9.0,4.12,,,,121.87 -1KX9B,ASN,61,8.78,4.45,,,,118.6 -1KX9B,GLN,62,7.58,3.86,,,,120.85 -1KX9B,GLU,63,8.69,4.15,,,,122.01 -1KX9B,LYS,64,8.01,4.0,,,,118.47 -1KX9B,GLY,65,7.83,,,,,107.3 -1KX9B,ALA,66,7.96,3.99,,,,122.97 -1KX9B,TYR,67,8.82,3.98,,,,127.17 -1KX9B,ARG,68,7.93,3.8,,,,118.51 -1KX9B,VAL,69,7.27,3.53,,,,117.67 -1KX9B,ILE,70,8.23,3.07,,,,111.49 -1KX9B,GLU,71,8.78,4.17,,,,116.48 -1KX9B,HIS,72,7.2,3.93,,,,116.39 -1KX9B,LEU,73,8.53,3.76,,,,118.72 -1KX9B,ILE,74,8.18,2.97,,,,109.93 -1KX9B,LYS,75,7.6,3.8,,,,113.31 -1KX9B,ASN,76,8.23,4.83,,,,121.88 -1KX9B,GLU,77,8.64,5.02,,,,122.11 -1KX9B,ILE,78,8.18,4.2,,,,118.38 -1KX9B,GLU,79,8.75,4.1,,,,120.76 -1KX9B,ILE,80,7.77,3.98,,,,121.35 -1KX9B,TRP,81,8.29,3.69,,,,120.99 -1KX9B,ARG,82,8.59,3.53,,,,114.63 -1KX9B,GLU,83,7.76,4.02,,,,119.99 -1KX9B,LEU,84,8.78,3.18,,,,116.72 -1KX9B,THR,85,7.84,3.68,,,,108.56 -1KX9B,ALA,86,7.64,3.78,,,,124.3 -1KX9B,LYS,87,7.09,3.94,,,, -1KX9B,TYR,88,8.63,5.41,,,,118.13 -1KX9B,ASP,89,7.63,4.43,,,,122.9 -1KX9B,PRO,90,,4.35,,,, -1KX9B,THR,91,8.3,4.37,,,,108.05 -1KX9B,GLY,92,7.93,,,,,111.4 -1KX9B,ASN,93,8.9,4.21,,,,121.1 -1KX9B,TRP,94,9.67,4.73,,,,125.14 -1KX9B,ARG,95,9.21,4.41,,,,122.55 -1KX9B,LYS,96,7.89,4.15,,,,116.34 -1KX9B,LYS,97,7.4,4.09,,,,118.84 -1KX9B,TYR,98,8.35,4.41,,,,118.14 -1KX9B,GLU,99,8.83,3.94,,,,120.19 -1KX9B,ASP,100,8.89,4.46,,,,119.98 -1KX9B,ARG,101,7.63,4.04,,,,117.55 -1KX9B,ALA,102,8.4,4.27,,,,121.73 -1KX9B,LYS,103,8.8,4.5,,,,118.74 -1KX9B,ALA,104,7.94,4.2,,,,120.8 -1KX9B,ALA,105,7.54,4.46,,,,120.39 -1KX9B,GLY,106,7.94,,,,,106.75 -1KX9B,ILE,107,7.76,3.94,,,, -1KX9B,VAL,108,8.38,3.98,,,,128.03 -1KX9B,ILE,109,8.5,4.47,,,,128.98 -1KX9B,PRO,110,,4.42,,,, -1KX9B,GLU,111,8.51,4.23,,,, -1KX9B,GLU,112,8.07,4.08,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1KX9B,4,TYR,,,,,,,,,,,,,,,,,,8.4,4.6,,3.08,2.97,7.1,7.1,,,,,6.8,6.8,,,,,,,,,,,,,,121.91,,,, +1,1KX9B,5,THR,,,,,,,,,,,,,,,,,,8.02,4.27,4.16,,,,,,,,,,,,,,,,,,1.14,,,,,,117.2,,,, +2,1KX9B,6,ASP,,,,,,,,,,,,,,,,,,8.27,4.54,,2.64,2.64,,,,,,,,,,,,,,,,,,,,,,124.41,,,, +3,1KX9B,7,LYS,,,,,,,,,,,,,,,,,,8.14,4.22,,1.62,1.59,,3.07,,,3.07,,,,,,,,,,,1.23,1.23,,,,,122.49,,,, +4,1KX9B,8,TYR,,,,,,,,,,,,,,,,,,8.3,4.49,,3.05,2.9,7.06,7.06,,,,,6.75,6.75,,,,,,,,,,,,,,118.75,,,, +5,1KX9B,9,ASP,,,,,,,,,,,,,,,,,,7.76,4.8,,2.5,2.27,,,,,,,,,,,,,,,,,,,,,,124.64,,,, +6,1KX9B,10,ASN,,,,,,,,,,,,,,,,,,8.29,4.59,,2.8,2.7,,,6.9,7.65,,,,,,,,,,,,,,,,,,118.84,113.49,,, +7,1KX9B,11,ILE,,,,,,,,,,,,,,,,,,7.93,3.99,1.76,,,,,,,,,,,,,,,,1.07,1.07,0.76,,,,,,124.79,,,, +8,1KX9B,12,ASN,,,,,,,,,,,,,,,,,,8.47,4.65,,2.92,2.73,,,7.17,7.65,,,,,,,,,,,,,,,,,,123.21,114.49,,, +9,1KX9B,13,LEU,,,,,,,,,,,,,,,,,,8.31,3.83,,1.6,1.6,0.78,0.67,,,,,,,,,,1.34,,,,,,,,,,122.41,,,, +10,1KX9B,14,ASP,,,,,,,,,,,,,,,,,,8.1,4.11,,2.75,2.56,,,,,,,,,,,,,,,,,,,,,,118.85,,,, +11,1KX9B,15,GLU,,,,,,,,,,,,,,,,,,7.46,3.98,,1.96,1.96,,,,,,,,,,,,,,,,2.24,2.18,,,,,119.83,,,, +12,1KX9B,16,ILE,,,,,,,,,,,,,,,,,,7.34,3.57,1.6,,,0.32,,,,,,,,,,,,,0.76,0.76,0.52,,,,,,120.26,,,, +13,1KX9B,17,LEU,,,,,,,,,,,,,,,,,,7.57,3.58,,2.07,2.07,0.6,0.39,,,,,,,,,,1.5,,,,,,,,,,119.02,,,, +14,1KX9B,18,ALA,,,,,,,,,,,,,,,,,,7.19,4.29,1.42,,,,,,,,,,,,,,,,,,,,,,,,121.15,,,, +15,1KX9B,19,ASN,,,,,,,,,,,,,,,,,,7.32,4.82,,2.98,2.74,,,6.98,8.04,,,,,,,,,,,,,,,,,,119.06,115.3,,, +16,1KX9B,20,LYS,,,,,,,,,,,,,,,,,,8.16,4.04,,1.9,1.85,,0.91,,,0.91,,,3.24,3.22,,,,,,,1.73,1.61,,,,,117.36,,,, +17,1KX9B,21,ARG,,,,,,,,,,,,,,,,,,7.51,4.22,,2.09,2.07,,,,,,,,,,,,,,,,1.56,1.52,,,,,121.78,,,, +18,1KX9B,22,LEU,,,,,,,,,,,,,,,,,,8.54,3.98,,2.18,1.99,1.37,0.97,,,,,,,,,,1.77,,,,,,,,,,124.71,,,, +19,1KX9B,23,LEU,,,,,,,,,,,,,,,,,,8.42,4.34,,1.87,1.49,0.92,0.84,,,,,,,,,,1.17,,,,,,,,,,125.99,,,, +20,1KX9B,24,VAL,,,,,,,,,,,,,,,,,,8.57,3.46,2.08,,,,,,,,,,,,,,,1.06,,,0.92,,,,,,119.72,,,, +21,1KX9B,25,ALA,,,,,,,,,,,,,,,,,,7.46,4.15,1.57,,,,,,,,,,,,,,,,,,,,,,,,123.01,,,, +22,1KX9B,26,TYR,,,,,,,,,,,,,,,,,,8.42,4.34,,3.17,2.93,7.01,7.01,,,,,6.67,6.67,,,,,,,,,,,,,,122.17,,,, +23,1KX9B,27,VAL,,,,,,,,,,,,,,,,,,9.17,3.18,2.19,,,,,,,,,,,,,,,0.98,,,0.87,,,,,,122.93,,,, +24,1KX9B,28,ASN,,,,,,,,,,,,,,,,,,8.78,4.29,,3.18,2.93,,,7.15,7.6,,,,,,,,,,,,,,,,,,123.34,113.25,,, +25,1KX9B,29,CYS,,,,,,,,,,,,,,,,,,7.4,4.46,,3.55,3.42,,,,,,,,,,,,,,,,,,,,,,120.23,,,, +26,1KX9B,30,VAL,,,,,,,,,,,,,,,,,,8.27,3.41,2.14,,,,,,,,,,,,,,,0.87,,,0.7,,,,,,124.15,,,, +27,1KX9B,31,MET,,,,,,,,,,,,,,,,,,8.47,4.55,,1.96,1.96,,,,,,,,,,,,,,,,2.42,2.26,,,,,116.88,,,, +28,1KX9B,32,GLU,,,,,,,,,,,,,,,,,,7.89,4.28,,2.24,2.24,,,,,,,,,,,,,,,,,,,,,,116.31,,,, +29,1KX9B,33,ARG,,,,,,,,,,,,,,,,,,8.59,4.69,,1.75,1.7,,3.09,,,3.09,,,,,,,,,,,1.5,1.41,,,,,119.1,,,, +30,1KX9B,34,GLY,,,,,,,,,,,,,,,,,,7.23,3.935,,,,,,,,,,,,,,,,,,,,,,,,,108.86,,,, +31,1KX9B,35,LYS,,,,,,,,,,,,,,,,,,8.41,4.19,,1.75,1.75,,2.97,,,2.97,,,,,,,,,,,1.39,1.39,,,,,120.47,,,, +32,1KX9B,36,CYS,,,,,,,,,,,,,,,,,,7.48,3.89,,2.23,1.94,,,,,,,,,,,,,,,,,,,,,,112.61,,,, +33,1KX9B,37,SER,,,,,,,,,,,,,,,,,,7.31,4.58,,3.21,3.21,,,,,,,,,,,,,,,,,,,,,,117.6,,,, +34,1KX9B,38,PRO,,,,,,,,,,,,,,,,,,,4.05,,1.83,1.7,,3.64,,,3.27,,,,,,,,,,,1.42,1.31,,,,,,,,, +35,1KX9B,39,GLU,,,,,,,,,,,,,,,,,,9.19,4.06,,2.4,2.2,,,,,,,,,,,,,,,,2.01,1.9,,,,,118.97,,,, +36,1KX9B,40,GLY,,,,,,,,,,,,,,,,,,8.19,3.835,,,,,,,,,,,,,,,,,,,,,,,,,124.57,,,, +37,1KX9B,41,LYS,,,,,,,,,,,,,,,,,,8.51,3.84,,,,,1.39,,,1.39,,,,,,,,,,,1.67,1.67,,,,,124.87,,,, +38,1KX9B,42,GLU,,,,,,,,,,,,,,,,,,7.38,4.02,,2.16,1.94,,,,,,,,,,,,,,,,2.28,2.15,,,,,121.66,,,, +39,1KX9B,43,LEU,,,,,,,,,,,,,,,,,,7.8,4.01,,2.38,2.18,0.95,0.95,,,,,,,,,,1.77,,,,,,,,,,119.85,,,, +40,1KX9B,44,LYS,,,,,,,,,,,,,,,,,,8.66,3.86,,,,,,,,,,,,,,,,,,,,,,,,,115.43,,,, +41,1KX9B,45,GLU,,,,,,,,,,,,,,,,,,7.77,5.46,,2.04,2.04,,,,,,,,,,,,,,,,1.68,1.62,,,,,117.57,,,, +42,1KX9B,46,HIS,,,,,,,,,,,,,,,,,,7.77,5.24,,2.89,2.81,,7.93,,,,,7.14,,,,,,,,,,,,,,,113.35,,,, +43,1KX9B,47,LEU,,,,,,,,,,,,,,,,,,8.64,4.64,,2.66,2.56,,,,,,,,,,,,2.106,,,,,,,,,,121.65,,,, +44,1KX9B,48,GLN,,,,,,,,,,,,,,,,,,8.59,4.29,,,,,,,,,,,,,,,,,,,,,,,,,119.24,,,, +45,1KX9B,49,ASP,,,,,,,,,,,,,,,,,,8.33,4.05,,,,,,,,,,,,,,,,,,,,,,,,,123.56,,,, +46,1KX9B,50,ALA,,,,,,,,,,,,,,,,,,8.61,3.94,1.509,,,,,,,,,,,,,,,,,,,,,,,,125.38,,,, +47,1KX9B,51,ILE,,,,,,,,,,,,,,,,,,8.6,3.18,,,,,,,,,,,,,,,,,,,,,,,,,120.11,,,, +48,1KX9B,53,ASN,,,,,,,,,,,,,,,,,,7.62,4.76,,3.23,2.56,,,6.7,7.26,,,,,,,,,,,,,,,,,,114.0,114.48,,, +49,1KX9B,54,GLY,,,,,,,,,,,,,,,,,,6.31,3.13,,,,,,,,,,,,,,,,,,,,,,,,,109.94,,,, +50,1KX9B,55,CYS,,,,,,,,,,,,,,,,,,8.67,4.29,,3.04,3.01,,,,,,,,,,,,,,,,,,,,,,122.78,,,, +51,1KX9B,56,LYS,,,,,,,,,,,,,,,,,,7.18,3.93,,1.87,1.85,,3.23,,,3.23,,,,,,,,,,,1.91,1.91,,,,,118.46,,,, +52,1KX9B,57,LYS,,,,,,,,,,,,,,,,,,9.51,4.42,,1.91,1.67,,2.96,,,2.96,,,,,,,,,,,1.37,1.37,,,,,119.0,,,, +53,1KX9B,58,CYS,,,,,,,,,,,,,,,,,,7.44,4.42,,3.37,3.13,,,,,,,,,,,,,,,,,,,,,,120.79,,,, +54,1KX9B,59,THR,,,,,,,,,,,,,,,,,,8.51,4.14,4.48,,,,,,,,,,,,,,,,,,1.25,,,,,,116.44,,,, +55,1KX9B,60,GLU,,,,,,,,,,,,,,,,,,9.0,4.12,,3.1,2.0,,,,,,,,,,,,,,,,2.37,2.19,,,,,123.32,,,, +56,1KX9B,61,ASN,,,,,,,,,,,,,,,,,,8.78,4.45,,2.73,2.65,,,7.43,7.36,,,,,,,,,,,,,,,,,,120.05,114.49,,, +57,1KX9B,62,GLN,,,,,,,,,,,,,,,,,,7.58,3.86,,2.12,1.93,,,,,,,,,,7.33,6.8,,,,,2.34,2.29,,,,,122.3,,,,111.41 +58,1KX9B,63,GLU,,,,,,,,,,,,,,,,,,8.69,4.15,,1.94,1.91,,,,,,,,,,,,,,,,2.31,2.19,,,,,123.46,,,, +59,1KX9B,64,LYS,,,,,,,,,,,,,,,,,,8.01,4.0,,1.92,1.76,,1.46,,,1.46,,,2.97,2.63,,,,,,,1.68,1.68,,,,,119.92,,,, +60,1KX9B,65,GLY,,,,,,,,,,,,,,,,,,7.83,3.83,,,,,,,,,,,,,,,,,,,,,,,,,108.75,,,, +61,1KX9B,66,ALA,,,,,,,,,,,,,,,,,,7.96,3.99,1.31,,,,,,,,,,,,,,,,,,,,,,,,124.42,,,, +62,1KX9B,67,TYR,,,,,,,,,,,,,,,,,,8.82,3.98,,3.2,2.92,7.0,7.0,,,,,6.72,6.72,,,,,,,,,,,,,,128.62,,,, +63,1KX9B,68,ARG,,,,,,,,,,,,,,,,,,7.93,3.8,,1.99,1.91,,3.24,,,3.0,,,,,,,,,,,1.76,1.76,,,,,119.96,,,, +64,1KX9B,69,VAL,,,,,,,,,,,,,,,,,,7.27,3.53,2.29,,,,,,,,,,,,,,,1.02,,,0.84,,,,,,119.12,,,, +65,1KX9B,70,ILE,,,,,,,,,,,,,,,,,,8.23,3.07,1.5,,,0.77,,,,,,,,,,,,,0.23,0.08,0.05,,,,,,112.94,,,, +66,1KX9B,71,GLU,,,,,,,,,,,,,,,,,,8.78,4.17,,1.75,1.75,,,,,,,,,,,,,,,,2.33,2.33,,,,,117.93,,,, +67,1KX9B,72,HIS,,,,,,,,,,,,,,,,,,7.2,3.93,,3.37,3.08,,7.75,,,,,6.435,,,,,,,,,,,,,,,117.84,,,, +68,1KX9B,73,LEU,,,,,,,,,,,,,,,,,,8.53,3.76,,1.56,1.56,,,,,,,,,,,,,,,,,,,,,,120.17,,,, +69,1KX9B,74,ILE,,,,,,,,,,,,,,,,,,8.18,2.97,1.13,,,-0.09,,,,,,,,,,,,,-0.75,-0.75,0.14,,,,,,111.38,,,, +70,1KX9B,75,LYS,,,,,,,,,,,,,,,,,,7.6,3.8,,1.63,1.57,,,,,,,,,,,,,,,,1.36,1.23,,,,,114.76,,,, +71,1KX9B,76,ASN,,,,,,,,,,,,,,,,,,8.23,4.83,,2.66,2.07,,,5.89,7.2,,,,,,,,,,,,,,,,,,123.33,116.78,,, +72,1KX9B,77,GLU,,,,,,,,,,,,,,,,,,8.64,5.02,,1.91,1.83,,,,,,,,,,,,,,,,2.39,2.17,,,,,123.56,,,, +73,1KX9B,78,ILE,,,,,,,,,,,,,,,,,,8.18,4.2,1.14,,,-0.05,,,,,,,,,,,,,0.97,0.97,0.45,,,,,,119.83,,,, +74,1KX9B,79,GLU,,,,,,,,,,,,,,,,,,8.75,4.1,,1.36,1.22,,,,,,,,,,,,,,,,1.79,1.7,,,,,122.21,,,, +75,1KX9B,80,ILE,,,,,,,,,,,,,,,,,,7.77,3.98,2.25,,,0.39,,,,,,,,,,,,,1.51,1.51,0.21,,,,,,122.8,,,, +76,1KX9B,81,TRP,,,,,,,,,,,,,,,,,,8.29,3.69,,2.73,2.64,7.24,,,,,,7.84,,7.36,,,,,,,,,6.79,,7.08,7.0,122.44,,,, +77,1KX9B,82,ARG,,,,,,,,,,,,,,,,,,8.59,3.53,,2.02,2.02,,3.18,,,3.18,,,,,,,,,,,1.86,1.86,,,,,116.08,,,, +78,1KX9B,83,GLU,,,,,,,,,,,,,,,,,,7.76,4.02,,1.83,1.83,,,,,,,,,,,,,,,,2.26,2.26,,,,,121.44,,,, +79,1KX9B,84,LEU,,,,,,,,,,,,,,,,,,8.78,3.18,,1.92,1.71,1.47,1.47,,,,,,,,,,1.49,,,,,,,,,,118.17,,,, +80,1KX9B,85,THR,,,,,,,,,,,,,,,,,,7.84,3.68,3.74,,,,,,,,,,,,,,,,,,0.206,,,,,,110.01,,,, +81,1KX9B,86,ALA,,,,,,,,,,,,,,,,,,7.64,3.78,1.39,,,,,,,,,,,,,,,,,,,,,,,,125.75,,,, +82,1KX9B,87,LYS,,,,,,,,,,,,,,,,,,7.09,3.94,,1.43,1.27,,0.04,,,0.04,,,2.8,2.64,,,,,,,0.8,0.8,,,,,116.05,,,, +83,1KX9B,88,TYR,,,,,,,,,,,,,,,,,,8.63,5.41,,3.12,2.67,7.53,7.53,,,,,7.02,7.02,,,,,,,,,,,,,,119.58,,,, +84,1KX9B,89,ASP,,,,,,,,,,,,,,,,,,7.63,4.43,,2.57,2.57,,,,,,,,,,,,,,,,,,,,,,124.35,,,, +85,1KX9B,90,PRO,,,,,,,,,,,,,,,,,,,4.35,,2.47,2.05,,3.914,,,3.34,,,,,,,,,,,2.15,2.0,,,,,,,,, +86,1KX9B,91,THR,,,,,,,,,,,,,,,,,,8.3,4.37,4.36,,,,,,,,,,,,,,,,,,1.29,,,,,,109.5,,,, +87,1KX9B,92,GLY,,,,,,,,,,,,,,,,,,7.93,3.9450000000000003,,,,,,,,,,,,,,,,,,,,,,,,,112.85,,,, +88,1KX9B,93,ASN,,,,,,,,,,,,,,,,,,8.9,4.21,,2.46,2.1,,,6.77,7.04,,,,,,,,,,,,,,,,,,122.55,,,, +89,1KX9B,94,TRP,,,,,,,,,,,,,,,,,,9.67,4.73,,3.59,3.59,7.29,,,,,,9.96,,6.98,,,,,,,,,7.07,,7.38,7.1,126.59,,,129.05, +90,1KX9B,95,ARG,,,,,,,,,,,,,,,,,,9.21,4.41,,1.9,1.9,,,,,,,,,,,,,,,,,,,,,,124.0,,,, +91,1KX9B,96,LYS,,,,,,,,,,,,,,,,,,7.89,4.15,,1.88,1.88,,1.75,,,1.75,,,3.03,3.03,,,,,,,1.72,1.72,,,,,117.79,,,, +92,1KX9B,97,LYS,,,,,,,,,,,,,,,,,,7.4,4.09,,1.95,1.87,,1.07,,,1.07,,,2.7,2.7,,,,,,,1.39,1.39,,,,,120.29,,,, +93,1KX9B,98,TYR,,,,,,,,,,,,,,,,,,8.35,4.41,,3.26,3.09,7.35,7.35,,,,,7.0,7.0,,,,,,,,,,,,,,119.59,,,, +94,1KX9B,99,GLU,,,,,,,,,,,,,,,,,,8.83,3.94,,2.07,2.07,,,,,,,,,,,,,,,,2.32,2.26,,,,,121.64,,,, +95,1KX9B,100,ASP,,,,,,,,,,,,,,,,,,8.89,4.46,,2.89,2.59,,,,,,,,,,,,,,,,,,,,,,121.43,,,, +96,1KX9B,101,ARG,,,,,,,,,,,,,,,,,,7.63,4.04,,2.23,2.01,,2.83,,,2.57,,,,,,,,,,,1.74,1.53,,,,,119.0,,,, +97,1KX9B,102,ALA,,,,,,,,,,,,,,,,,,8.4,4.27,1.42,,,,,,,,,,,,,,,,,,,,,,,,123.18,,,, +98,1KX9B,103,LYS,,,,,,,,,,,,,,,,,,8.8,4.5,,1.95,1.95,,1.57,,,1.57,,,,,,,,,,,1.74,1.74,,,,,120.19,,,, +99,1KX9B,104,ALA,,,,,,,,,,,,,,,,,,7.94,4.2,1.53,,,,,,,,,,,,,,,,,,,,,,,,122.25,,,, +100,1KX9B,105,ALA,,,,,,,,,,,,,,,,,,7.54,4.46,1.6,,,,,,,,,,,,,,,,,,,,,,,,121.84,,,, +101,1KX9B,106,GLY,,,,,,,,,,,,,,,,,,7.94,3.9400000000000004,,,,,,,,,,,,,,,,,,,,,,,,,108.2,,,, +102,1KX9B,107,ILE,,,,,,,,,,,,,,,,,,7.76,3.94,1.52,,,0.66,,,,,,,,,,,,,0.818,0.818,0.99,,,,,,124.57,,,, +103,1KX9B,108,VAL,,,,,,,,,,,,,,,,,,8.38,3.98,1.92,,,,,,,,,,,,,,,0.94,,,0.82,,,,,,129.48,,,, +104,1KX9B,109,ILE,,,,,,,,,,,,,,,,,,8.5,4.47,1.83,,,0.9,,,,,,,,,,,,,0.82,0.82,1.47,,,,,,130.43,,,, +105,1KX9B,110,PRO,,,,,,,,,,,,,,,,,,,4.42,,2.33,2.33,,3.95,,,3.67,,,,,,,,,,,2.07,1.96,,,,,,,,, +106,1KX9B,111,GLU,,,,,,,,,,,,,,,,,,8.51,4.23,,2.1,1.94,,,,,,,,,,,,,,,,2.34,2.34,,,,,123.31,,,, +107,1KX9B,112,GLU,,,,,,,,,,,,,,,,,,8.07,4.08,,2.02,1.88,,,,,,,,,,,,,,,,1.18,1.18,,,,,128.22,,,, diff --git a/train_model/test_targets/1L0SB.csv b/train_model/test_targets/1L0SB.csv index a33361e..a2e394e 100644 --- a/train_model/test_targets/1L0SB.csv +++ b/train_model/test_targets/1L0SB.csv @@ -1,88 +1,91 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1L0SB,SER,3,8.9,4.69,,57.84,,115.03 -1L0SB,CYS,4,,,174.93,52.13,39.71, -1L0SB,THR,5,9.11,4.5,174.13,61.92,69.29,122.22 -1L0SB,ASN,6,,,,,43.89, -1L0SB,THR,7,,,,,69.67, -1L0SB,ASN,8,,4.42,173.52,54.3,37.88, -1L0SB,SER,9,8.47,5.28,172.32,57.75,65.61,109.48 -1L0SB,GLN,10,8.28,4.52,172.55,54.52,30.27,122.56 -1L0SB,LEU,11,8.75,4.75,175.42,53.18,43.56,127.46 -1L0SB,SER,12,8.49,4.39,174.66,58.77,64.52,122.74 -1L0SB,ALA,13,9.01,4.28,178.04,54.41,18.2,123.52 -1L0SB,ASN,14,7.74,4.68,175.76,52.05,37.42,110.71 -1L0SB,SER,15,7.64,5.25,172.58,59.44,66.26,116.24 -1L0SB,LYS,16,8.62,4.74,174.81,54.68,36.42,120.57 -1L0SB,CYS,17,9.06,,173.98,,,122.54 -1L0SB,GLU,18,8.53,,176.16,,,124.67 -1L0SB,LYS,19,8.42,,175.73,,25.46,122.97 -1L0SB,SER,20,8.85,5.49,176.79,58.1,,123.68 -1L0SB,THR,21,8.54,4.89,174.32,60.61,70.73,115.99 -1L0SB,LEU,22,,4.93,174.81,53.49,43.85, -1L0SB,THR,23,8.76,5.11,172.72,61.17,69.6,122.93 -1L0SB,ASN,24,8.57,4.57,173.74,54.33,36.69,122.35 -1L0SB,CYS,25,8.54,5.8,171.81,55.41,49.47,111.58 -1L0SB,VAL,27,8.7,4.74,172.69,61.86,34.82,126.06 -1L0SB,ASP,28,8.95,5.24,175.13,53.0,45.38,126.53 -1L0SB,LYS,29,8.51,3.68,175.08,57.02,31.08,128.25 -1L0SB,SER,30,8.17,5.55,171.61,58.45,69.1,111.86 -1L0SB,GLU,31,9.31,4.8,173.29,55.29,32.54,121.14 -1L0SB,VAL,32,,,,,, -1L0SB,PHE,33,,,,,, -1L0SB,GLY,34,,,,,, -1L0SB,THR,35,8.69,5.57,172.47,62.62,67.89,117.57 -1L0SB,THR,36,8.63,4.73,171.62,62.11,69.87,121.47 -1L0SB,CYS,37,9.43,5.09,172.88,56.35,42.96,127.68 -1L0SB,THR,38,9.5,5.55,176.33,61.38,70.73,127.64 -1L0SB,GLY,39,9.41,,174.96,48.57,,119.77 -1L0SB,SER,40,7.34,5.59,170.37,57.2,68.75,110.98 -1L0SB,ARG,41,8.76,5.51,174.06,54.25,33.64,120.96 -1L0SB,PHE,42,9.4,5.75,174.23,52.06,41.45,123.83 -1L0SB,ASP,43,8.17,5.62,175.61,52.53,43.29,122.27 -1L0SB,GLY,44,7.83,,173.38,48.6,,114.47 -1L0SB,VAL,45,7.77,4.29,174.4,60.45,36.18,117.99 -1L0SB,THR,46,8.85,5.21,172.36,62.02,69.55,123.91 -1L0SB,ILE,47,9.21,5.53,171.89,57.6,41.12,125.51 -1L0SB,THR,48,8.38,5.98,175.79,59.22,70.99,119.38 -1L0SB,THR,49,8.75,4.43,173.36,61.95,67.56,122.58 -1L0SB,SER,50,7.55,5.55,171.86,58.38,68.83,112.97 -1L0SB,THR,51,8.8,5.36,172.88,61.73,72.09,116.82 -1L0SB,SER,52,8.9,5.66,173.53,56.07,65.73,117.81 -1L0SB,THR,53,9.41,5.61,176.82,60.67,70.49,126.5 -1L0SB,GLY,54,8.69,,175.14,48.97,,118.3 -1L0SB,SER,55,8.05,5.31,170.79,58.24,67.04,111.28 -1L0SB,ARG,56,9.63,5.12,174.36,55.71,30.74,126.2 -1L0SB,ILE,57,9.21,4.79,174.81,60.57,40.71,123.8 -1L0SB,SER,58,8.76,5.73,173.63,56.61,66.24,120.8 -1L0SB,GLY,59,8.62,,172.78,43.48,,110.61 -1L0SB,PRO,60,,,175.87,63.06,30.59, -1L0SB,GLY,61,8.56,,173.41,46.37,,125.32 -1L0SB,CYS,62,7.45,5.08,173.85,55.26,37.48,117.09 -1L0SB,LYS,63,9.55,5.31,174.46,58.02,35.18,128.55 -1L0SB,ILE,64,8.88,,175.35,60.19,43.0,123.05 -1L0SB,SER,65,9.22,5.3,171.81,55.85,64.96,122.03 -1L0SB,THR,66,7.94,4.27,173.25,61.66,65.28,117.02 -1L0SB,CYS,67,8.37,5.31,172.83,55.01,49.65,116.24 -1L0SB,ILE,68,9.43,4.76,175.52,60.35,38.08,122.38 -1L0SB,ILE,69,9.21,4.47,174.53,60.63,40.1,128.31 -1L0SB,THR,70,7.91,5.17,176.1,60.95,70.32,122.88 -1L0SB,GLY,71,8.85,,174.98,47.61,,118.64 -1L0SB,GLY,72,8.78,,171.45,44.8,,112.98 -1L0SB,VAL,73,7.53,4.31,174.6,59.3,34.22,119.42 -1L0SB,PRO,74,,4.75,175.15,61.37,31.8, -1L0SB,ALA,75,8.93,4.73,176.27,49.98,17.56,129.28 -1L0SB,PRO,76,,4.51,176.99,62.93,31.43, -1L0SB,SER,77,8.3,4.55,174.65,57.51,64.62,118.1 -1L0SB,ALA,78,9.13,4.24,177.88,54.5,18.33,128.08 -1L0SB,ALA,79,7.97,4.31,176.36,52.44,20.18,117.21 -1L0SB,CYS,80,7.15,5.07,174.45,55.7,37.86,115.58 -1L0SB,LYS,81,9.06,4.8,174.51,54.44,34.09,127.01 -1L0SB,ILE,82,8.49,,175.77,60.5,42.82,124.09 -1L0SB,SER,83,9.03,4.76,173.31,57.49,65.01,120.35 -1L0SB,GLY,84,8.97,,174.62,46.76,,112.19 -1L0SB,CYS,85,7.91,5.1,173.77,55.39,47.87,115.54 -1L0SB,THR,86,8.8,4.43,172.59,61.84,70.49,117.72 -1L0SB,PHE,87,9.12,5.65,175.91,57.28,44.93,122.7 -1L0SB,SER,88,9.06,4.82,173.15,58.02,65.57,111.87 -1L0SB,ALA,89,9.0,4.31,175.86,53.2,18.96,125.04 -1L0SB,ASN,90,7.75,4.7,178.76,53.72,42.45,124.37 +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1L0SB,1,ASP,176.69,54.51,41.5,,,,,,,,,,,,,,,,,,2.74,2.82,,,,,,,,,,,,,,,,,,,,,,,,,, +1,1L0SB,2,GLY,174.6,45.77,,,,,,,,,,,,,,,,8.74,4.105,,,,,,,,,,,,,,,,,,,,,,,,,110.72,,,, +2,1L0SB,3,SER,,57.86,,,,,,,,,,,,,,,,8.9,4.69,,4.26,4.26,,,,,,,,,,,,,,,,,,,,,,115.62,,,, +3,1L0SB,4,CYS,175.22,52.15,39.73,,,,,,,,,,,,,,,,,,2.4,3.06,,,,,,,,,,,,,,,,,,,,,,,,,, +4,1L0SB,5,THR,174.42,61.94,69.31,,,,,,,,,,21.59,,,,,9.11,4.5,4.13,,,,,,,,,,,,,,,,,,1.28,,,,,,122.81,,,, +5,1L0SB,6,ASN,,,43.91,,,,,,,,,,,,,,,,,,1.2,1.99,,,,,,,,,,,,,,,,,,,,,,,,,, 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+34,1L0SB,35,THR,172.76,62.64,67.91,,,,,,,,,,20.17,,,,,8.69,5.57,3.66,,,,,,,,,,,,,,,,,,0.91,,,,,,118.16,,,, +35,1L0SB,36,THR,171.91,62.13,69.89,,,,,,,,,,21.19,,,,,8.63,4.73,4.23,,,,,,,,,,,,,,,,,,1.17,,,,,,122.06,,,, +36,1L0SB,37,CYS,173.17,56.37,42.98,,,,,,,,,,,,,,,9.43,5.09,,2.55,3.43,,,,,,,,,,,,,,,,,,,,,,128.27,,,, +37,1L0SB,38,THR,176.62,61.4,70.75,,,,,,,,,,22.22,,,,,9.5,5.55,4.05,,,,,,,,,,,,,,,,,,1.29,,,,,,128.23,,,, +38,1L0SB,39,GLY,175.25,48.59,,,,,,,,,,,,,,,,9.41,4.245,,,,,,,,,,,,,,,,,,,,,,,,,120.36,,,, +39,1L0SB,40,SER,170.66,57.22,68.77,,,,,,,,,,,,,,,7.34,5.59,,3.88,4.05,,,,,,,,,,,,,,,,,,,,,,111.57,,,, +40,1L0SB,41,ARG,174.35,54.27,33.66,43.26,,,,,,,28.58,,,,,,,8.76,5.51,,1.63,1.82,,2.84,,,3.07,,,,,,,,,,,,,,,,,121.55,,,, +41,1L0SB,42,PHE,174.52,52.08,41.47,,,,,,,,,,,,,,,9.4,5.75,,3.26,3.26,7.08,,,,,,7.2,,,,,,,,,,,,6.99,,,124.42,,,, +42,1L0SB,43,ASP,175.9,52.55,43.31,,,,,,,,,,,,,,,8.17,5.62,,2.52,2.75,,,,,,,,,,,,,,,,,,,,,,122.86,,,, 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+52,1L0SB,53,THR,177.11,60.69,70.51,,,,,,,,,,22.13,,,,,9.41,5.61,4.02,,,,,,,,,,,,,,,,,,1.27,,,,,,127.09,,,, +53,1L0SB,54,GLY,175.43,48.99,,,,,,,,,,,,,,,,8.69,4.279999999999999,,,,,,,,,,,,,,,,,,,,,,,,,118.89,,,, +54,1L0SB,55,SER,171.08,58.26,67.06,,,,,,,,,,,,,,,8.05,5.31,,3.59,3.83,,,,,,,,,,,,,,,,,,,,,,111.87,,,, +55,1L0SB,56,ARG,174.65,55.73,30.76,28.62,,,,,,,19.89,,,,,,,9.63,5.12,,1.72,1.86,,3.11,,,3.11,,,,,,,,,,,,3.11,,,,,126.79,,,, +56,1L0SB,57,ILE,175.1,60.59,40.73,,14.38,,,,,,,26.53,20.5,,,,,9.21,4.79,1.81,,,0.95,,,,,,,,,,,,,,,0.66,,,,,,124.39,,,, +57,1L0SB,58,SER,173.92,56.63,66.26,,,,,,,,,,,,,,,8.76,5.73,,3.72,3.88,,,,,,,,,,,,,,,,,,,,,,121.39,,,, +58,1L0SB,59,GLY,173.07,43.5,,,,,,,,,,,,,,,,8.62,4.16,,,,,,,,,,,,,,,,,,,,,,,,,111.2,,,, +59,1L0SB,60,PRO,176.16,63.08,30.61,51.21,,,,,,,27.78,,,,,,,,,,1.64,2.09,,,,,,,,,,,,,,,,,,,,,,,,,, +60,1L0SB,61,GLY,173.7,46.39,,,,,,,,,,,,,,,,8.56,,,,,,,,,,,,,,,,,,,,,,,,,,125.91,,,, 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+87,1L0SB,88,SER,173.44,58.04,65.59,,,,,,,,,,,,,,,9.06,4.82,,4.08,4.08,,,,,,,,,,,,,,,,,,,,,,112.46,,,, +88,1L0SB,89,ALA,176.15,53.22,18.98,,,,,,,,,,,,,,,9.0,4.31,1.49,,,,,,,,,,,,,,,,,,,,,,,,125.63,,,, +89,1L0SB,90,ASN,179.05,53.74,42.47,,,,,,,,,,,,,,,7.75,4.7,,2.08,2.5,,,7.19,6.72,,,,,,,,,,,,,,,,,,124.96,,,, diff --git a/train_model/test_targets/1L1DB.csv b/train_model/test_targets/1L1DB.csv index d20acb0..cfbfc9b 100644 --- a/train_model/test_targets/1L1DB.csv +++ b/train_model/test_targets/1L1DB.csv @@ -1,146 +1,141 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1L1DB,ALA,375,,,,,, -1L1DB,ALA,376,,,,,, -1L1DB,THR,377,7.59,4.76,,,, -1L1DB,TYR,378,,3.91,174.2,58.5,39.0, -1L1DB,LYS,379,7.88,4.22,173.74,54.39,34.14,126.31 -1L1DB,LYS,380,8.34,4.26,174.64,54.34,32.79, -1L1DB,PRO,381,,4.81,174.34,62.43,32.11, -1L1DB,SER,382,8.24,4.35,174.34,57.82,64.88,114.34 -1L1DB,ASP,383,8.78,4.37,177.63,58.29,41.68,121.69 -1L1DB,ALA,384,8.32,3.89,180.76,54.86,18.3,117.98 -1L1DB,GLU,385,7.57,4.0,179.98,58.93,29.59,118.29 -1L1DB,LEU,386,8.57,4.04,178.79,57.98,41.38,121.79 -1L1DB,LYS,387,8.4,3.75,178.11,58.6,32.45,117.61 -1L1DB,ARG,388,7.23,4.28,177.47,57.2,31.27,114.39 -1L1DB,THR,389,7.79,4.26,174.71,63.61,70.43,110.83 -1L1DB,LEU,390,8.07,4.69,178.44,53.92,42.56,121.94 -1L1DB,THR,391,8.66,4.39,175.26,61.27,70.54,112.05 -1L1DB,GLU,392,8.89,4.05,178.41,60.27,28.83,122.2 -1L1DB,GLU,393,8.64,4.04,178.57,60.33,,117.42 -1L1DB,GLN,394,7.68,4.0,,58.77,,116.34 -1L1DB,TYR,395,9.04,4.76,,,, -1L1DB,GLN,396,,,,,, -1L1DB,VAL,397,,,177.47,65.72,, -1L1DB,THR,398,7.66,4.59,178.0,65.48,76.78,104.94 -1L1DB,GLN,399,8.56,4.22,177.14,55.32,27.74,116.22 -1L1DB,ASN,400,6.87,5.13,175.04,52.04,38.94,114.81 -1L1DB,SER,401,6.98,4.44,173.07,59.08,60.07,109.29 -1L1DB,ALA,402,7.76,4.12,173.13,51.91,18.86,122.03 -1L1DB,THR,403,7.59,4.76,,,, -1L1DB,GLU,404,,,,,, -1L1DB,TYR,405,,,,,, -1L1DB,ALA,406,,,,,, -1L1DB,PHE,407,,,175.76,59.58,35.6, 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+83,1L1DB,90,ARG,174.129,54.55,,,,,,,,,,,,,,,,8.615,,,,,,,,,,,,,,,,,,,,,,,,,,124.582,,,, +84,1L1DB,91,THR,173.17,62.518,69.684,,,,,,,,,,22.325,,,,,9.151,4.719,3.93,,,,,,,,,,,,,,,,,,0.949,,,,,,119.994,,,, +85,1L1DB,92,GLU,174.344,55.326,31.029,,,,,,,,,,,,,,,9.401,,,,,,,,,,,,,,,,,,,,,,,,,,129.976,,,, +86,1L1DB,93,VAL,174.228,60.183,34.34,,,,,,,,,23.083,21.614,,,,,8.291,5.15,1.487,,,,,,,,,,,,,,,0.832,,,0.674,,,,,,123.316,,,, +87,1L1DB,94,ARG,174.923,54.396,34.928,42.549,,,,,,,24.462,,,,,,,8.864,4.212,,1.445,1.445,,2.854,,,2.854,,,,,,,,,,,1.169,1.169,,,,,124.658,,,, +88,1L1DB,95,SER,175.036,57.05,66.508,,,,,,,,,,,,,,,8.818,,,,,,,,,,,,,,,,,,,,,,,,,,114.864,,,, +89,1L1DB,96,HIS,175.501,60.604,30.549,,,,,,,,,,,,,,,8.273,4.145,,3.434,2.932,,,,,,,,,,,,,,,,,,,,,,122.851,,,, +90,1L1DB,97,ALA,178.907,55.801,17.61,,,,,,,,,,,,,,,10.547,3.807,1.119,,,,,,,,,,,,,,,,,,,,,,,,124.048,,,, +91,1L1DB,98,ALA,176.13,52.044,19.601,,,,,,,,,,,,,,,8.495,4.117,1.096,,,,,,,,,,,,,,,,,,,,,,,,116.087,,,, +92,1L1DB,99,ASP,175.766,55.635,40.741,,,,,,,,,,,,,,,7.191,4.268,,2.642,2.489,,,,,,,,,,,,,,,,,,,,,,119.384,,,, +93,1L1DB,100,SER,175.387,57.995,63.565,,,,,,,,,,,,,,,8.097,3.762,,3.894,3.894,,,,,,,,,,,,,,,,,,,,,,113.18,,,, +94,1L1DB,101,HIS,172.393,59.696,,,,,,,,,,,,,,,,9.197,,,,,,,,,,,,,,,,,,,,,,,,,,123.484,,,, +95,1L1DB,102,LEU,177.122,54.657,43.686,,,,,,,,,,,,,,,7.542,4.402,,1.633,1.633,0.88,0.773,,,,,,,,,,1.57,,,,,,,,,,121.779,,,, +96,1L1DB,103,GLY,170.839,46.734,,,,,,,,,,,,,,,,6.599,4.052,,,,,,,,,,,,,,,,,,,,,,,,,104.534,,,, +97,1L1DB,104,HIS,171.418,57.198,37.37,,,,,,,,,,,,,,,8.67,,,,,,,,,,,,,,,,,,,,,,,,,,122.777,,,, +98,1L1DB,105,VAL,172.74,58.296,34.928,,,,,,,,,19.716,22.694,,,,,8.143,5.192,1.996,,,,,,,,,,,,,,,0.549,,,0.422,,,,,,118.163,,,, +99,1L1DB,106,PHE,174.409,55.321,,,,,,,,,,,,,,,,9.058,,,,,,,,,,,,,,,,,,,,,,,,,,127.197,,,, +100,1L1DB,107,PRO,174.807,63.957,29.24,,,,,,,,,,,,,,,,5.145,,2.511,1.832,,3.809,,,3.809,,,,,,,,,,,1.793,1.793,,,,,,,,, +101,1L1DB,108,ASP,176.94,53.151,41.16,,,,,,,,,,,,,,,7.81,4.768,,2.984,2.139,,,,,,,,,,,,,,,,,,,,,,121.753,,,, +102,1L1DB,109,GLY,170.188,44.978,,,,,,,,,,,,,,,,7.561,3.7279999999999998,,,,,,,,,,,,,,,,,,,,,,,,,106.879,,,, +103,1L1DB,110,PRO,178.213,66.462,39.082,,,,,,,,,,,,,,,,4.623,,1.857,1.424,,3.896,,,3.896,,,,,,,,,,,1.424,1.424,,,,,,,,, +104,1L1DB,111,ARG,177.618,59.082,30.313,,,,,,,,,,,,,,,8.393,3.718,,1.598,1.165,,2.535,,,2.535,,,,,,,,,,,0.785,0.785,,,,,117.601,,,, +105,1L1DB,112,ASP,175.65,55.318,39.858,,,,,,,,,,,,,,,8.92,3.822,,2.728,2.566,,,,,,,,,,,,,,,,,,,,,,115.991,,,, +106,1L1DB,113,LYS,176.378,54.7,34.17,,,,,,,,,,,,,,,7.062,4.672,,1.687,1.657,,1.5,,,1.5,,,3.032,3.032,,,,,,,1.57,1.57,,,,,116.845,,,, +107,1L1DB,114,GLY,174.576,45.943,,,,,,,,,,,,,,,,7.635,4.0535,,,,,,,,,,,,,,,,,,,,,,,,,108.202,,,, +108,1L1DB,115,GLY,172.79,45.955,,,,,,,,,,,,,,,,7.773,3.9530000000000003,,,,,,,,,,,,,,,,,,,,,,,,,106.466,,,, +109,1L1DB,116,LEU,173.716,54.543,44.612,,22.882,,,,,,26.732,,,,,,,8.698,4.98,,1.998,0.886,0.627,0.627,,,,,,,,,,0.912,,,,,,,,,,122.264,,,, +110,1L1DB,117,ARG,174.708,55.497,34.429,42.526,,,,,,,24.729,,,,,,,8.337,4.226,,2.203,1.461,,2.842,,,2.842,,,,,,,,,,,1.157,1.157,,,,,120.947,,,, +111,1L1DB,118,TYR,173.137,59.544,37.96,,,,,,,,,,,,,,,9.854,4.322,,3.025,2.754,,,,,,,,,,,,,,,,,,,,,,127.441,,,, +112,1L1DB,119,CYS,171.062,59.073,28.434,,,,,,,,,,,,,,,9.317,4.735,,3.175,2.453,,,,,,,,,,,,,,,,,,,,,,128.979,,,, +113,1L1DB,120,ILE,173.278,57.243,41.677,,,,,,,,,,,,,,,8.791,,,,,,,,,,,,,,,,,,,,,,,,,,128.954,,,, +114,1L1DB,121,ASN,,54.872,39.981,,,,,,,,,,,,,,,7.912,4.463,,2.728,2.569,,,7.892,7.098,,,,,,,,,,,,,,,,,,120.433,113.495,,, +115,1L1DB,122,GLY,175.7,47.672,,,,,,,,,,,,,,,,,2.929,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +116,1L1DB,123,ALA,176.659,53.912,19.938,,,,,,,,,,,,,,,9.327,4.141,1.392,,,,,,,,,,,,,,,,,,,,,,,,119.654,,,, +117,1L1DB,124,SER,172.724,59.83,65.582,,,,,,,,,,,,,,,7.283,4.273,,3.73,3.73,,,,,,,,,,,,,,,,,,,,,,108.882,,,, +118,1L1DB,125,LEU,175.518,53.757,48.318,,23.662,25.144,,,,,26.679,,,,,,,7.838,5.435,,2.269,2.269,0.678,0.582,,,,,,,,,,1.961,,,,,,,,,,119.157,,,, +119,1L1DB,126,LYS,174.427,56.092,36.023,29.835,,,42.688,,,,25.427,,,,,,,8.911,4.843,,1.548,1.548,,1.468,,,1.468,,,2.894,2.894,,,,,,,1.111,1.111,,,,,119.538,,,, +120,1L1DB,127,PHE,173.286,56.733,40.402,,,,,,,,,,,,,,,8.217,4.378,,,,,,,,,,,,,,,,,,,,,,,,,125.829,,,, +121,1L1DB,128,ILE,171.186,56.414,43.012,,,,,,,,,25.516,,,,,,8.679,4.086,1.532,,,0.8,,,,,,,,,,,,,1.258,0.815,0.862,,,,,,130.18,,,, +122,1L1DB,129,PRO,177.171,62.615,34.856,,,,,,,,,,,,,,,,4.439,,2.338,1.925,,3.184,,,3.184,,,,,,,,,,,1.696,1.696,,,,,,,,, +123,1L1DB,130,LEU,177.634,59.072,43.855,,24.003,26.475,,,,,27.648,,,,,,,8.347,3.971,,1.67,1.138,0.937,0.874,,,,,,,,,,1.516,,,,,,,,,,126.041,,,, +124,1L1DB,131,GLU,175.964,59.542,29.035,,,,,,,,,,,,,,,9.872,4.111,,2.305,2.02,,,,,,,,,,,,,,,,,,,,,,115.575,,,, +125,1L1DB,132,GLN,175.369,55.635,31.054,,,,,,,,,,,,,,,7.986,4.584,,1.679,1.679,,,,,,,,,,7.556,6.858,,,,,2.304,2.304,,,,,117.306,,,,111.349 +126,1L1DB,133,MET,177.138,62.205,32.729,,,,,,,,,,,,,,,7.514,,,,,,,,,,,,,,,,,,,,,,,,,,119.406,,,, +127,1L1DB,134,ASP,179.37,56.092,40.486,,,,,,,,,,,,,,,9.021,4.243,,2.696,2.548,,,,,,,,,,,,,,,,,,,,,,119.538,,,, +128,1L1DB,135,ALA,178.312,55.159,18.59,,,,,,,,,,,,,,,8.522,4.02,1.363,,,,,,,,,,,,,,,,,,,,,,,,124.412,,,, +129,1L1DB,136,ALA,175.832,52.664,20.213,,,,,,,,,,,,,,,7.764,4.305,1.511,,,,,,,,,,,,,,,,,,,,,,,,116.603,,,, +130,1L1DB,137,GLY,174.675,45.859,,,,,,,,,,,,,,,,7.367,3.8805,,,,,,,,,,,,,,,,,,,,,,,,,103.537,,,, +131,1L1DB,138,TYR,175.981,57.076,40.823,,,,,,,,,,,,,,,8.354,4.809,,3.304,2.102,,,,,,,,,,,,,,,,,,,,,,118.877,,,, +132,1L1DB,139,GLY,175.733,48.607,,,,,,,,,,,,,,,,9.179,3.8165,,,,,,,,,,,,,,,,,,,,,,,,,111.692,,,, +133,1L1DB,140,ALA,178.163,54.532,18.843,,,,,,,,,,,,,,,8.58,3.962,1.36,,,,,,,,,,,,,,,,,,,,,,,,121.201,,,, +134,1L1DB,141,LEU,177.386,54.852,42.928,,27.102,24.039,,,,,28.026,,,,,,,7.838,4.408,,1.612,1.612,0.879,0.761,,,,,,,,,,1.564,,,,,,,,,,116.087,,,, +135,1L1DB,142,LYS,178.099,62.212,31.541,,,,40.936,,,,,,,,,,,7.524,3.564,,1.736,,,1.51,,,1.51,,,2.988,2.988,,,,,,,0.868,0.868,,,,,121.09,,,, +136,1L1DB,143,SER,174.807,60.736,62.973,,,,,,,,,,,,,,,,4.273,,3.946,3.946,,,,,,,,,,,,,,,,,,,,,,,,,, +137,1L1DB,144,LYS,176.874,55.957,32.738,28.091,,,42.86,,,,25.472,,,,,,,7.644,4.344,,1.922,1.772,,1.626,,,1.626,,,2.926,2.926,,,,,,,1.378,1.378,,,,,118.266,,,, +138,1L1DB,145,VAL,173.137,64.397,33.075,,,,,,,,,23.708,22.138,,,,,7.829,3.805,2.255,,,,,,,,,,,,,,,0.983,,,0.832,,,,,,123.144,,,, +139,1L1DB,146,LYS,179.387,58.143,35.265,29.819,,,42.718,,,,25.137,,,,,,,7.002,4.119,,1.801,1.645,,1.63,,,1.63,,,2.931,2.931,,,,,,,1.315,1.315,,,,,126.214,,,, diff --git a/train_model/test_targets/1LJUA.csv b/train_model/test_targets/1LJUA.csv index 5cf3132..dd70d5c 100644 --- a/train_model/test_targets/1LJUA.csv +++ b/train_model/test_targets/1LJUA.csv @@ -1,131 +1,130 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1LJUA,MET,1,,,175.06,58.31,41.87, -1LJUA,ASP,2,7.93,4.38,177.17,55.06,38.97,115.67 -1LJUA,LYS,3,8.29,4.11,174.59,56.47,34.71,121.42 -1LJUA,LYS,4,7.23,4.27,172.01,55.46,33.7,123.15 -1LJUA,THR,5,9.89,5.56,167.56,63.05,71.15,117.97 -1LJUA,ILE,6,9.25,5.46,173.18,57.96,40.78,129.8 -1LJUA,TYR,7,8.23,5.31,173.65,50.9,40.28,129.56 -1LJUA,PHE,8,8.98,4.98,,57.48,40.78,124.87 -1LJUA,ILE,9,9.16,5.56,,57.99,40.78,120.93 -1LJUA,THR,11,8.56,,,65.58,67.61,115.88 -1LJUA,GLY,12,8.11,,,42.81,,108.98 -1LJUA,ASN,13,8.06,,,59.51,39.77,117.11 -1LJUA,SER,14,,,,,, -1LJUA,ALA,15,,,,,, -1LJUA,ARG,16,,,,,, -1LJUA,SER,17,9.61,,,60.02,61.03,112.18 -1LJUA,GLN,18,6.04,4.44,173.65,57.48,27.12,119.7 -1LJUA,MET,19,8.27,3.87,177.87,60.02,33.19,118.34 -1LJUA,ALA,20,8.38,3.58,178.81,54.95,15.98,120.31 -1LJUA,GLU,21,7.83,3.88,178.81,59.0,29.14,118.34 -1LJUA,GLY,22,8.37,,175.06,47.36,,104.54 -1LJUA,TRP,23,8.92,4.8,180.45,59.0,32.18,120.56 -1LJUA,GLY,24,9.42,,173.89,47.45,,107.87 -1LJUA,LYS,25,8.36,4.09,179.51,60.02,32.18,121.55 -1LJUA,GLU,26,7.14,4.29,178.58,58.5,30.15,117.73 -1LJUA,ILE,27,8.97,4.03,178.58,63.53,39.77,117.23 -1LJUA,LEU,28,8.7,4.43,181.99,54.95,39.77,116.74 -1LJUA,GLY,29,7.07,,173.65,46.41,,104.54 -1LJUA,GLU,30,8.49,4.21,177.87,58.5,29.14,117.97 -1LJUA,GLY,31,8.42,,171.78,44.83,,104.91 -1LJUA,TRP,32,8.04,5.33,175.53,55.97,31.17,119.82 -1LJUA,ASN,33,9.9,4.96,172.48,52.42,39.77,121.05 -1LJUA,VAL,34,8.27,4.68,173.89,60.52,33.19,123.52 -1LJUA,TYR,35,8.38,5.12,174.12,54.95,43.82,124.26 -1LJUA,SER,36,9.4,6.15,171.78,57.48,68.62,115.38 -1LJUA,ALA,37,8.87,3.83,180.49,51.41,24.08,121.92 -1LJUA,GLY,38,8.62,,,42.3,,103.68 -1LJUA,ILE,39,,,,63.56,38.25, -1LJUA,GLU,40,8.13,,,53.94,33.19,116.25 -1LJUA,THR,41,8.0,,,58.5,70.14,108.48 -1LJUA,HIS,42,,,,,, -1LJUA,GLY,43,7.54,,171.31,44.33,,108.11 -1LJUA,VAL,44,8.84,3.82,175.76,64.07,32.18,121.55 -1LJUA,ASN,45,8.62,4.51,175.06,51.41,39.77,129.93 -1LJUA,PRO,46,,,180.68,65.08,33.19, -1LJUA,LYS,47,8.55,3.97,180.45,58.5,31.67,116.99 -1LJUA,ALA,48,7.84,4.22,181.87,54.55,18.51,121.42 -1LJUA,ILE,49,7.25,3.29,176.23,65.08,37.24,117.36 -1LJUA,GLU,50,8.09,3.97,180.21,59.0,29.65,121.42 -1LJUA,ALA,51,8.71,4.2,182.09,55.46,16.99,122.78 -1LJUA,MET,52,7.63,4.5,179.28,54.45,28.63,115.02 -1LJUA,LYS,53,8.13,3.88,181.86,59.0,31.63,123.76 -1LJUA,GLU,54,7.59,4.15,178.11,59.0,30.15,118.1 -1LJUA,VAL,55,7.17,4.61,172.01,59.51,29.65,108.98 -1LJUA,ASP,56,7.78,4.22,173.66,55.46,38.76,114.52 -1LJUA,ILE,57,7.76,4.06,172.95,59.51,38.76,118.96 -1LJUA,ASP,58,8.82,4.5,177.17,52.42,40.78,127.34 -1LJUA,ILE,59,8.32,4.16,176.23,60.02,36.23,119.82 -1LJUA,SER,60,8.71,4.77,173.89,61.53,62.55,119.08 -1LJUA,ASN,61,8.3,5.05,175.53,52.42,38.25,117.48 -1LJUA,HIS,62,7.63,4.65,174.35,55.97,29.65,120.81 -1LJUA,THR,63,8.84,4.43,172.72,59.51,69.63,111.19 -1LJUA,SER,64,8.62,4.8,171.78,55.97,63.56,118.34 -1LJUA,ASP,65,10.28,5.09,,53.94,46.35,130.92 -1LJUA,LEU,66,8.07,4.91,179.98,53.44,42.81,120.81 -1LJUA,ILE,67,7.87,3.34,173.42,63.56,37.75,120.93 -1LJUA,ASP,68,8.32,4.8,176.7,51.92,42.81,129.06 -1LJUA,ASN,69,9.12,4.3,177.64,55.97,38.76,126.1 -1LJUA,ASP,70,8.51,4.41,179.75,56.98,39.77,119.2 -1LJUA,ILE,71,7.37,3.35,181.39,63.56,36.23,120.93 -1LJUA,LEU,72,8.14,3.88,180.22,58.5,42.3,121.79 -1LJUA,LYS,73,7.42,3.98,177.4,59.0,32.18,112.18 -1LJUA,GLN,74,7.18,4.33,176.0,54.45,30.15,115.88 -1LJUA,SER,75,7.32,3.94,172.01,61.53,63.55,117.23 -1LJUA,ASP,76,9.12,4.66,176.23,56.47,42.3,122.66 -1LJUA,LEU,77,7.8,4.41,171.55,54.45,45.34,120.44 -1LJUA,VAL,78,8.82,4.71,172.48,60.02,33.19,127.34 -1LJUA,VAL,79,8.42,4.7,176.47,59.0,33.7,126.59 -1LJUA,THR,80,8.9,5.31,176.23,58.5,69.13,116.74 -1LJUA,LEU,81,7.95,5.8,,55.97,44.33,120.44 -1LJUA,CYS,82,7.63,4.46,172.25,56.98,30.66,106.39 -1LJUA,SER,83,,4.54,176.0,62.55,62.55, -1LJUA,ASP,84,8.74,4.4,176.47,57.48,40.78,121.55 -1LJUA,ALA,85,7.58,4.22,178.34,54.45,18.51,120.93 -1LJUA,ASP,86,7.91,4.38,176.23,57.99,41.79,117.23 -1LJUA,ASN,87,8.29,4.44,174.36,54.95,38.25,115.14 -1LJUA,ASN,88,7.51,4.61,175.76,53.02,39.26,115.63 -1LJUA,CYS,89,7.16,4.9,,57.48,27.12,122.78 -1LJUA,PRO,90,,,173.89,62.55,32.18, -1LJUA,ILE,91,7.99,3.99,175.76,59.54,35.04,120.19 -1LJUA,LEU,92,8.28,4.68,173.42,51.92,41.28,128.32 -1LJUA,PRO,93,,,,,, -1LJUA,PRO,94,,,176.7,64.07,32.18, -1LJUA,ASN,95,8.36,4.55,173.89,53.94,37.24,112.43 -1LJUA,VAL,96,7.42,4.02,174.36,63.05,32.68,122.29 -1LJUA,LYS,97,7.56,4.27,173.89,55.46,33.19,127.71 -1LJUA,LYS,98,8.29,6.03,175.76,53.94,34.71,122.41 -1LJUA,GLU,99,8.96,4.5,172.01,54.95,35.22,124.87 -1LJUA,HIS,100,8.6,5.38,173.19,53.44,30.15,119.94 -1LJUA,TRP,101,8.41,4.85,,51.92,30.15,131.16 -1LJUA,GLY,102,7.35,,,46.35,,104.91 -1LJUA,PHE,103,8.04,4.7,173.42,57.48,43.31,119.94 -1LJUA,ASP,104,9.4,4.32,177.17,53.94,40.78,125.98 -1LJUA,ASP,105,8.51,4.31,,50.4,41.79,118.46 -1LJUA,PRO,106,,,181.39,62.55,30.15, -1LJUA,ALA,107,7.65,4.24,172.48,54.45,18.51,121.05 -1LJUA,GLY,108,8.92,,171.78,45.34,,110.21 -1LJUA,LYS,109,8.16,4.64,175.3,53.94,33.19,119.94 -1LJUA,GLU,110,8.58,4.39,177.4,55.97,30.15,117.23 -1LJUA,TRP,111,8.96,4.8,177.87,59.51,30.15,123.27 -1LJUA,SER,112,8.71,4.43,178.34,60.52,62.04,111.32 -1LJUA,GLU,113,8.06,4.5,179.75,57.48,29.65,122.66 -1LJUA,PHE,114,7.41,3.45,179.04,63.05,38.76,119.57 -1LJUA,GLN,115,7.26,3.2,176.23,59.0,29.14,115.01 -1LJUA,ARG,116,8.01,3.81,180.22,59.51,29.65,117.73 -1LJUA,VAL,117,7.93,4.19,177.4,67.1,31.67,118.83 -1LJUA,ARG,118,7.85,4.06,180.68,60.52,31.15,119.08 -1LJUA,ASP,119,8.02,4.6,180.22,56.98,39.26,121.3 -1LJUA,GLU,120,8.6,3.98,182.09,59.0,29.65,124.87 -1LJUA,ILE,121,8.15,3.3,176.93,65.58,36.73,122.78 -1LJUA,LYS,122,7.2,3.87,177.87,60.02,32.18,120.07 -1LJUA,LEU,123,7.17,3.91,179.75,56.97,41.29,116.62 -1LJUA,ALA,124,7.61,3.78,182.79,54.45,18.01,120.19 -1LJUA,ILE,125,7.99,3.76,177.63,65.08,36.73,120.68 -1LJUA,GLU,126,8.66,3.81,181.39,60.02,29.14,121.42 -1LJUA,LYS,127,8.19,3.86,181.39,59.0,31.67,117.36 -1LJUA,PHE,128,7.79,4.04,177.87,61.03,39.26,121.79 -1LJUA,LYS,129,8.04,4.42,176.94,58.5,32.68,119.82 -1LJUA,LEU,130,7.04,4.23,176.94,54.45,42.3,116.25 -1LJUA,ARG,131,7.17,3.79,184.9,59.51,30.66,125.24 +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1LJUA,1,MET,174.67,57.36,40.92,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +1,1LJUA,2,ASP,176.78,54.11,38.02,,,,,,,,,,,,,,,7.93,4.38,,,,,,,,,,,,,,,,,,,,,,,,,116.82,,,, +2,1LJUA,3,LYS,174.2,55.52,33.76,,,,,,,,,,,,,,,8.29,4.11,,,,,,,,,,,,,,,,,,,,,,,,,122.57,,,, +3,1LJUA,4,LYS,171.62,54.51,32.75,,,,,,,,,,,,,,,7.23,4.27,,,,,,,,,,,,,,,,,,,,,,,,,124.3,,,, +4,1LJUA,5,THR,167.17,62.1,70.2,,,,,,,,,,,,,,,9.89,5.56,,,,,,,,,,,,,,,,,,,,,,,,,119.12,,,, +5,1LJUA,6,ILE,172.79,57.01,39.83,,,,,,,,,,,,,,,9.25,5.46,,,,,,,,,,,,,,,,,,,,,,,,,130.95,,,, +6,1LJUA,7,TYR,173.26,49.95,39.33,,,,,,,,,,,,,,,8.23,5.31,,,,,,,,,,,,,,,,,,,,,,,,,130.71,,,, +7,1LJUA,8,PHE,,56.53,39.83,,,,,,,,,,,,,,,8.98,4.98,,,,,,,,,,,,,,,,,,,,,,,,,126.02,,,, +8,1LJUA,9,ILE,,57.04,39.83,,,,,,,,,,,,,,,9.16,5.56,,,,,,,,,,,,,,,,,,,,,,,,,122.08,,,, +9,1LJUA,10,CYS,,56.03,28.7,,,,,,,,,,,,,,,8.51,4.6,,,,,,,,,,,,,,,,,,,,,,,,,127.38,,,, +10,1LJUA,11,THR,,64.63,66.66,,,,,,,,,,,,,,,8.56,,,,,,,,,,,,,,,,,,,,,,,,,,117.03,,,, +11,1LJUA,12,GLY,,41.86,,,,,,,,,,,,,,,,8.11,,,,,,,,,,,,,,,,,,,,,,,,,,110.13,,,, +12,1LJUA,13,ASN,,58.56,38.82,,,,,,,,,,,,,,,8.06,,,,,,,,,,,,,,,,,,,,,,,,,,118.26,,,, +13,1LJUA,14,SER,,59.07,64.63,,,,,,,,,,,,,,,8.61,,,,,,,,,,,,,,,,,,,,,,,,,,117.15,,,, +14,1LJUA,15,CYS,,59.07,27.18,,,,,,,,,,,,,,,9.23,,,,,,,,,,,,,,,,,,,,,,,,,,120.36,,,, 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+9,1LP1B,10,GLN,,,,,,,,,,,,,,,,,,8.47,3.85,,2.16,2.16,,,,,,,,,,6.8,7.18,,,,,2.42,2.42,,,,,,,,, +10,1LP1B,11,GLN,,,,,,,,,,,,,,,,,,8.62,3.94,,2.17,2.17,,,,,,,,,,6.8,7.18,,,,,2.42,2.42,,,,,,,,, +11,1LP1B,12,ASN,,,,,,,,,,,,,,,,,,8.26,4.58,,2.87,2.87,,,6.96,7.69,,,,,,,,,,,,,,,,,,,,,, +12,1LP1B,13,ALA,,,,,,,,,,,,,,,,,,7.92,4.04,1.42,,,,,,,,,,,,,,,,,,,,,,,,,,,, +13,1LP1B,14,PHE,,,,,,,,,,,,,,,,,,8.13,3.8,,2.92,3.28,7.0,7.0,,,,,7.26,7.26,,,,,,,,,,,7.2,,,,,,, +14,1LP1B,15,TYR,,,,,,,,,,,,,,,,,,8.1,3.91,,3.18,3.18,7.11,7.11,,,,,6.69,6.69,,,,,,,,,,,,,,,,,, +15,1LP1B,16,GLU,,,,,,,,,,,,,,,,,,8.55,3.97,,1.97,2.12,,,,,,,,,,,,,,,,2.23,2.23,,,,,,,,, +16,1LP1B,17,ILE,,,,,,,,,,,,,,,,,,8.42,3.37,1.77,,,0.49,,,,,,,,,,,,,1.8,1.8,0.75,,,,,,,,,, +17,1LP1B,18,LEU,,,,,,,,,,,,,,,,,,7.86,3.66,,1.1,1.45,0.54,0.62,,,,,,,,,,1.33,,,,,,,,,,,,,, +18,1LP1B,19,HIS,,,,,,,,,,,,,,,,,,7.23,4.44,,2.74,3.43,,8.24,,,,,7.05,,,,,,,,,,,,,,,,,,, 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+30,1LP1B,31,PHE,,,,,,,,,,,,,,,,,,7.78,4.43,,3.03,3.03,7.21,7.21,,,,,7.25,7.25,,,,,,,,,,,7.11,,,,,,, +31,1LP1B,32,ILE,,,,,,,,,,,,,,,,,,8.23,3.7,2.08,,,0.62,,,,,,,,,,,,,1.33,1.57,0.94,,,,,,,,,, +32,1LP1B,33,GLN,,,,,,,,,,,,,,,,,,8.38,3.9,,2.15,2.15,,,,,,,,,,6.89,7.77,,,,,2.39,2.39,,,,,,,,, +33,1LP1B,34,SER,,,,,,,,,,,,,,,,,,7.97,4.24,,3.96,4.09,,,,,,,,,,,,,,,,,,,,,,,,,, +34,1LP1B,35,LEU,,,,,,,,,,,,,,,,,,8.14,3.74,,1.83,1.83,0.69,0.74,,,,,,,,,,1.61,,,,,,,,,,,,,, +35,1LP1B,36,LYS,,,,,,,,,,,,,,,,,,7.97,3.97,,1.96,1.96,,1.68,,,1.68,,,2.98,2.98,,,,,,,1.49,1.49,,,,,,,,, +36,1LP1B,37,ASP,,,,,,,,,,,,,,,,,,8.05,4.42,,2.7,2.75,,,,,,,,,,,,,,,,,,,,,,,,,, +37,1LP1B,38,ASP,,,,,,,,,,,,,,,,,,7.62,4.9,,2.56,2.97,,,,,,,,,,,,,,,,,,,,,,,,,, +38,1LP1B,39,PRO,,,,,,,,,,,,,,,,,,,4.48,,1.94,2.24,,3.65,,,3.84,,,,,,,,,,,2.1,2.22,,,,,,,,, +39,1LP1B,40,SER,,,,,,,,,,,,,,,,,,8.04,4.28,,4.02,4.02,,,,,,,,,,,,,,,,,,,,,,,,,, +40,1LP1B,41,GLN,,,,,,,,,,,,,,,,,,7.83,4.59,,1.96,2.61,,,,,,,,,,6.83,7.55,,,,,2.28,2.43,,,,,,,,, +41,1LP1B,42,SER,,,,,,,,,,,,,,,,,,7.74,3.72,,3.94,3.94,,,,,,,,,,,,,,,,,,,,,,,,,, +42,1LP1B,43,ALA,,,,,,,,,,,,,,,,,,8.44,4.09,1.4,,,,,,,,,,,,,,,,,,,,,,,,,,,, +43,1LP1B,44,ASN,,,,,,,,,,,,,,,,,,7.88,4.49,,2.86,2.86,,,6.95,7.72,,,,,,,,,,,,,,,,,,,,,, +44,1LP1B,45,LEU,,,,,,,,,,,,,,,,,,8.54,4.11,,1.22,1.76,0.76,1.09,,,,,,,,,,1.83,,,,,,,,,,,,,, +45,1LP1B,46,LEU,,,,,,,,,,,,,,,,,,8.37,3.77,,1.44,1.84,0.86,0.86,,,,,,,,,,1.51,,,,,,,,,,,,,, +46,1LP1B,47,ALA,,,,,,,,,,,,,,,,,,7.56,4.0,1.51,,,,,,,,,,,,,,,,,,,,,,,,,,,, +47,1LP1B,48,GLU,,,,,,,,,,,,,,,,,,8.02,3.98,,2.19,2.27,,,,,,,,,,,,,,,,2.46,2.54,,,,,,,,, +48,1LP1B,49,ALA,,,,,,,,,,,,,,,,,,8.37,3.44,0.46,,,,,,,,,,,,,,,,,,,,,,,,,,,, +49,1LP1B,50,LYS,,,,,,,,,,,,,,,,,,8.46,3.73,,1.74,1.91,,1.56,,,1.56,,,2.82,2.91,,,,,,,1.34,1.34,,,,,,,,, +50,1LP1B,51,LYS,,,,,,,,,,,,,,,,,,7.67,4.08,,1.91,1.91,,1.69,,,1.69,,,2.95,2.95,,,,,,,1.4,1.59,,,,,,,,, +51,1LP1B,52,LEU,,,,,,,,,,,,,,,,,,7.88,4.14,,1.7,1.7,0.97,0.98,,,,,,,,,,1.53,,,,,,,,,,,,,, +52,1LP1B,53,ASN,,,,,,,,,,,,,,,,,,8.53,3.93,,2.36,3.08,,,6.83,7.9,,,,,,,,,,,,,,,,,,,,,, +53,1LP1B,54,ASP,,,,,,,,,,,,,,,,,,8.24,4.43,,2.7,2.73,,,,,,,,,,,,,,,,,,,,,,,,,, +54,1LP1B,55,ALA,,,,,,,,,,,,,,,,,,7.98,4.22,1.57,,,,,,,,,,,,,,,,,,,,,,,,,,,, +55,1LP1B,56,GLN,,,,,,,,,,,,,,,,,,7.5,4.36,,1.78,2.27,,,,,,,,,,6.95,7.27,,,,,2.45,2.61,,,,,,,,, +56,1LP1B,57,ALA,,,,,,,,,,,,,,,,,,7.1,4.32,1.42,,,,,,,,,,,,,,,,,,,,,,,,,,,, +57,1LP1B,58,PRO,,,,,,,,,,,,,,,,,,,4.41,,1.9,2.29,,3.6,,,3.76,,,,,,,,,,,2.05,2.05,,,,,,,,, +58,1LP1B,59,LYS,,,,,,,,,,,,,,,,,,8.41,4.29,,1.72,1.84,,1.67,,,1.67,,,3.02,3.02,,,,,,,1.48,1.48,,7.47,,,,,,, +59,1LP1B,60,ALA,,,,,,,,,,,,,,,,,,7.94,4.11,1.3,,,,,,,,,,,,,,,,,,,,,,,,,,,, diff --git a/train_model/test_targets/1LU0B.csv b/train_model/test_targets/1LU0B.csv index 5af0891..c516e0f 100644 --- a/train_model/test_targets/1LU0B.csv +++ b/train_model/test_targets/1LU0B.csv @@ -1,30 +1,30 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1LU0B,ARG,1,,4.12,,,, -1LU0B,VAL,2,9.14,4.1,,,, -1LU0B,CYS,3,8.55,5.23,,,, -1LU0B,PRO,4,,4.46,,,, -1LU0B,ARG,5,8.49,4.4,,,, -1LU0B,ILE,6,7.48,4.27,,,, -1LU0B,LEU,7,8.62,4.43,,,, -1LU0B,LEU,8,8.89,4.65,,,, -1LU0B,GLU,9,8.63,4.37,,,, -1LU0B,CYS,10,8.13,4.88,,,, -1LU0B,LYS,11,9.35,4.42,,,, -1LU0B,LYS,12,8.09,,,,, -1LU0B,ASP,13,9.04,4.13,,,, -1LU0B,SER,14,8.09,4.31,,,, -1LU0B,ASP,15,7.76,4.6,,,, -1LU0B,CYS,16,7.76,4.63,,,, -1LU0B,LEU,17,7.6,4.34,,,, -1LU0B,ALA,18,8.57,4.01,,,, -1LU0B,GLU,19,8.5,4.51,,,, -1LU0B,CYS,20,8.45,4.59,,,, -1LU0B,VAL,21,9.36,4.41,,,, -1LU0B,CYS,22,9.26,4.86,,,, -1LU0B,LEU,23,8.14,4.43,,,, -1LU0B,GLU,24,8.83,4.02,,,, -1LU0B,HIS,25,8.01,4.78,,,, -1LU0B,GLY,26,8.26,,,,, -1LU0B,TYR,27,6.79,5.3,,,, -1LU0B,CYS,28,8.52,5.32,,,, -1LU0B,GLY,29,9.75,,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1LU0B,1,ARG,,,,,,,,,,,,,,,,,,,4.12,,1.89,1.89,,3.3,,,3.24,7.37,,,,,,,,,,1.58,1.42,,,,,,,,, +1,1LU0B,2,VAL,,,,,,,,,,,,,,,,,,9.14,4.1,2.05,,,,,,,,,,,,,,,0.94,,,0.89,,,,,,,,,, +2,1LU0B,3,CYS,,,,,,,,,,,,,,,,,,8.55,5.23,,2.8,2.72,,,,,,,,,,,,,,,,,,,,,,,,,, +3,1LU0B,4,PRO,,,,,,,,,,,,,,,,,,,4.46,,2.33,1.84,,3.85,,,3.63,,,,,,,,,,,1.99,1.99,,,,,,,,, +4,1LU0B,5,ARG,,,,,,,,,,,,,,,,,,8.49,4.4,,1.94,1.94,,3.25,,,3.25,7.21,,,,,,,,,,1.74,1.74,,,,,,,,, +5,1LU0B,6,ILE,,,,,,,,,,,,,,,,,,7.48,4.27,1.73,,,0.86,,,,,,,,,,,,,1.37,1.37,1.03,,,,,,,,,, +6,1LU0B,7,LEU,,,,,,,,,,,,,,,,,,8.62,4.43,,1.73,1.73,0.76,0.69,,,,,,,,,,1.46,,,,,,,,,,,,,, +7,1LU0B,8,LEU,,,,,,,,,,,,,,,,,,8.89,4.65,,1.62,1.62,1.02,1.02,,,,,,,,,,1.32,,,,,,,,,,,,,, +8,1LU0B,9,GLU,,,,,,,,,,,,,,,,,,8.63,4.37,,1.87,1.87,,,,,,,,,,,,,,,,2.19,2.03,,,,,,,,, +9,1LU0B,10,CYS,,,,,,,,,,,,,,,,,,8.13,4.88,,3.18,3.03,,,,,,,,,,,,,,,,,,,,,,,,,, +10,1LU0B,11,LYS,,,,,,,,,,,,,,,,,,9.35,4.42,,1.86,1.75,,1.65,,,1.65,,,3.0,3.0,,,,,,,1.42,1.42,,,,,,,,, +11,1LU0B,12,LYS,,,,,,,,,,,,,,,,,,8.09,,,1.98,1.82,,1.64,,,1.64,,,2.99,2.99,,,,,,,1.39,1.24,,8.46,,,,,,, +12,1LU0B,13,ASP,,,,,,,,,,,,,,,,,,9.04,4.13,,2.72,2.8,,,,,,,,,,,,,,,,,,,,,,,,,, +13,1LU0B,14,SER,,,,,,,,,,,,,,,,,,8.09,4.31,,4.14,3.86,,,,,,,,,,,,,,,,,,,,,,,,,, +14,1LU0B,15,ASP,,,,,,,,,,,,,,,,,,7.76,4.6,,3.0,3.0,,,,,,,,,,,,,,,,,,,,,,,,,, +15,1LU0B,16,CYS,,,,,,,,,,,,,,,,,,7.76,4.63,,2.89,2.89,,,,,,,,,,,,,,,,,,,,,,,,,, +16,1LU0B,17,LEU,,,,,,,,,,,,,,,,,,7.6,4.34,,1.65,1.65,0.89,0.89,,,,,,,,,,1.54,,,,,,,,,,,,,, +17,1LU0B,18,ALA,,,,,,,,,,,,,,,,,,8.57,4.01,1.5,,,,,,,,,,,,,,,,,,,,,,,,,,,, +18,1LU0B,19,GLU,,,,,,,,,,,,,,,,,,8.5,4.51,,2.18,2.18,,,,,,,,,,,,,,,,2.32,2.32,,,,,,,,, +19,1LU0B,20,CYS,,,,,,,,,,,,,,,,,,8.45,4.59,,3.31,3.31,,,,,,,,,,,,,,,,,,,,,,,,,, +20,1LU0B,21,VAL,,,,,,,,,,,,,,,,,,9.36,4.41,2.2,,,,,,,,,,,,,,,0.84,,,0.75,,,,,,,,,, +21,1LU0B,22,CYS,,,,,,,,,,,,,,,,,,9.26,4.86,,2.8,2.44,,,,,,,,,,,,,,,,,,,,,,,,,, +22,1LU0B,23,LEU,,,,,,,,,,,,,,,,,,8.14,4.43,,2.01,1.66,0.98,0.84,,,,,,,,,,1.85,,,,,,,,,,,,,, +23,1LU0B,24,GLU,,,,,,,,,,,,,,,,,,8.83,4.02,,2.08,2.08,,,,,,,,,,,,,,,,2.23,2.23,,,,,,,,, +24,1LU0B,25,HIS,,,,,,,,,,,,,,,,,,8.01,4.78,,3.38,3.26,,7.12,,,,,8.02,,,,,,,,,,,,,,,,,,, +25,1LU0B,26,GLY,,,,,,,,,,,,,,,,,,8.26,3.8600000000000003,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +26,1LU0B,27,TYR,,,,,,,,,,,,,,,,,,6.79,5.3,,3.05,2.46,6.77,6.77,,,,,6.77,6.77,,,,,,,,,,,,,,,,,, +27,1LU0B,28,CYS,,,,,,,,,,,,,,,,,,8.52,5.32,,3.2,2.86,,,,,,,,,,,,,,,,,,,,,,,,,, +28,1LU0B,29,GLY,,,,,,,,,,,,,,,,,,9.75,4.025,,,,,,,,,,,,,,,,,,,,,,,,,,,,, diff --git a/train_model/test_targets/1LW6I.csv b/train_model/test_targets/1LW6I.csv index 25d4c16..d8f1c15 100644 --- a/train_model/test_targets/1LW6I.csv +++ b/train_model/test_targets/1LW6I.csv @@ -1,64 +1,64 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1LW6I,LYS,21,8.8,4.27,175.42,56.49,33.86,126.3 -1LW6I,THR,22,8.47,4.33,173.14,60.89,70.42,111.45 -1LW6I,GLU,23,6.72,5.35,174.93,55.04,32.96,115.79 -1LW6I,TRP,24,8.28,5.17,174.48,56.44,32.05,117.83 -1LW6I,PRO,25,,4.35,,,, -1LW6I,GLU,26,10.73,4.41,176.98,57.74,27.92,119.23 -1LW6I,LEU,27,7.89,4.42,177.11,54.3,42.46,117.92 -1LW6I,VAL,28,7.16,3.31,177.26,66.28,30.78,118.54 -1LW6I,GLY,29,9.12,,173.95,44.96,,115.5 -1LW6I,LYS,30,7.81,4.58,175.36,54.06,32.64,118.08 -1LW6I,SER,31,8.56,4.98,176.18,58.02,65.24,114.65 -1LW6I,VAL,32,8.36,3.61,176.88,66.32,31.69,120.49 -1LW6I,GLU,33,8.31,3.95,179.52,59.67,28.73,117.81 -1LW6I,GLU,34,7.67,4.02,178.4,58.75,29.46,119.56 -1LW6I,ALA,35,8.43,4.05,178.87,54.57,19.34,119.39 -1LW6I,LYS,36,8.52,3.46,177.02,60.67,32.67,115.21 -1LW6I,LYS,37,6.97,3.85,179.36,59.33,32.39,114.73 -1LW6I,VAL,38,7.43,3.6,178.17,66.12,32.32,118.57 -1LW6I,ILE,39,8.13,2.96,177.54,65.31,37.0,118.81 -1LW6I,LEU,40,7.92,4.09,179.61,56.67,41.16,115.22 -1LW6I,GLN,41,7.31,4.11,177.79,58.22,28.47,117.09 -1LW6I,ASP,42,7.61,4.7,176.86,56.28,42.87,117.58 -1LW6I,LYS,43,9.14,4.74,171.8,53.83,33.9,123.33 -1LW6I,PRO,44,,,,,, -1LW6I,ALA,45,,,,,, -1LW6I,ALA,46,,,,,, -1LW6I,GLN,47,8.97,4.38,174.65,54.05,28.23,122.68 -1LW6I,ILE,48,8.33,4.74,176.09,60.24,37.83,125.51 -1LW6I,ILE,49,7.91,4.42,173.44,58.65,40.87,128.68 -1LW6I,VAL,50,8.49,4.68,175.62,61.65,32.46,127.79 -1LW6I,LEU,51,9.13,5.0,,51.76,45.44,128.86 -1LW6I,PRO,52,,,,,, -1LW6I,VAL,53,8.96,4.04,174.85,64.1,32.06,125.02 -1LW6I,GLY,54,8.97,,174.79,44.47,,115.26 -1LW6I,THR,55,7.62,4.05,173.4,64.71,69.66,117.3 -1LW6I,ILE,56,8.59,4.08,176.23,61.39,37.25,128.41 -1LW6I,VAL,57,8.08,4.83,176.42,58.86,34.91,119.81 -1LW6I,THR,58,7.98,4.44,176.25,61.65,68.86,111.6 -1LW6I,MET,59,8.54,4.61,176.66,55.67,32.33,117.11 -1LW6I,GLU,60,8.56,4.31,174.33,56.98,28.92,123.49 -1LW6I,TYR,61,8.65,4.88,175.81,57.58,39.86,124.83 -1LW6I,ARG,62,8.84,4.51,175.39,54.09,32.11,130.74 -1LW6I,ILE,63,8.05,3.68,174.35,62.7,39.11,121.18 -1LW6I,ASP,64,8.33,4.37,174.1,53.14,40.35,115.19 -1LW6I,ARG,65,7.29,4.96,174.51,55.29,34.13,122.41 -1LW6I,VAL,66,8.12,4.39,175.04,61.98,35.16,121.86 -1LW6I,ARG,67,9.01,4.66,175.59,55.52,31.04,125.25 -1LW6I,LEU,68,9.06,4.79,174.19,52.19,42.15,122.91 -1LW6I,PHE,69,9.09,5.7,177.4,56.32,40.36,122.22 -1LW6I,VAL,70,8.74,5.36,177.08,58.54,35.94,114.21 -1LW6I,ASP,71,8.82,4.74,178.43,52.2,41.6,122.95 -1LW6I,LYS,72,8.24,4.18,177.1,58.22,31.97,115.5 -1LW6I,LEU,73,8.03,4.42,176.29,54.22,41.22,120.41 -1LW6I,ASP,74,8.28,4.19,173.39,55.18,37.92,114.25 -1LW6I,ASN,75,8.22,5.41,176.42,51.21,39.84,113.99 -1LW6I,ILE,76,9.13,3.99,178.75,60.58,34.66,119.13 -1LW6I,ALA,77,9.57,4.67,176.39,52.52,21.73,131.26 -1LW6I,GLN,78,7.3,4.75,175.46,53.47,33.5,113.7 -1LW6I,VAL,79,8.94,3.6,174.76,62.52,32.85,125.11 -1LW6I,PRO,80,,,,,, -1LW6I,ARG,81,9.34,5.73,175.56,54.72,34.67,122.56 -1LW6I,VAL,82,8.52,4.67,176.31,62.8,33.08,121.71 -1LW6I,GLY,83,8.78,,180.66,47.19,,121.52 +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1LW6I,1,LEU,171.525,54.963,33.162,,,,,,,,30.542,,,,,,,,4.185,,2.191,,,,,,,,,,,,,2.592,,,,,,,,,,,,,, +1,1LW6I,2,LYS,175.289,56.536,33.909,29.837,,,41.922,,,,25.11,,,,,,,8.796,4.271,,1.559,1.47,,1.49,,,1.391,,,2.521,2.382,,,,,,,1.004,0.694,,7.752,,,127.601,,,, +2,1LW6I,3,THR,173.01,60.94,70.469,,,,,,,,,,21.788,,,,,8.466,4.325,4.564,,,,,,,,,,,,,,,,,,1.122,,,,,,112.746,,,, +3,1LW6I,4,GLU,174.794,55.083,33.009,,,,,,,,34.539,,,,,,,6.719,5.352,,2.132,1.812,,,,,,,,,,,,,,,,2.248,2.248,,,,,117.087,,,, +4,1LW6I,5,TRP,174.345,56.483,32.098,,,,,,,,,,,,,,,8.283,5.17,,3.084,2.917,7.126,,,,,,11.503,,7.317,,,,,,,,,7.599,,7.176,7.874,119.125,,,131.982, +5,1LW6I,6,PRO,,,,,,,,,,,,,,,,,,,4.35,,2.351,,,3.891,,,3.279,,,,,,,,,,,2.12,,,,,,,,,, +6,1LW6I,7,GLU,176.842,57.79,27.964,,,,,,,,35.184,,,,,,,10.733,4.405,,2.161,2.161,,,,,,,,,,,,,,,,2.56,2.56,,,,,120.525,,,, +7,1LW6I,8,LEU,176.977,54.351,42.508,,25.851,22.414,,,,,27.375,,,,,,,7.89,4.422,,1.935,1.582,0.829,0.829,,,,,,,,,,1.555,,,,,,,,,,119.217,,,, +8,1LW6I,9,VAL,177.124,66.329,30.827,,,,,,,,,23.796,21.109,,,,,7.162,3.306,2.017,,,,,,,,,,,,,,,1.007,,,0.893,,,,,,119.84,,,, +9,1LW6I,10,GLY,173.817,45.011,,,,,,,,,,,,,,,,9.121,4.0405,,,,,,,,,,,,,,,,,,,,,,,,,116.8,,,, +10,1LW6I,11,LYS,175.225,54.103,32.69,28.468,,,42.635,,,,25.798,,,,,,,7.808,4.581,,2.082,1.924,,1.642,,,1.642,,,3.041,3.041,,,,,,,1.46,1.357,,,,,119.375,,,, +11,1LW6I,12,SER,176.047,58.071,65.29,,,,,,,,,,,,,,,8.563,4.977,,4.456,4.1,,,,,,,,,,,,,,,,,,,,,,115.953,,,, +12,1LW6I,13,VAL,176.747,66.366,31.737,,,,,,,,,24.335,21.122,,,,,8.36,3.609,2.029,,,,,,,,,,,,,,,0.943,,,0.943,,,,,,121.788,,,, +13,1LW6I,14,GLU,179.388,59.715,28.772,,,,,,,,35.849,,,,,,,8.312,3.948,,2.032,2.032,,,,,,,,,,,,,,,,2.376,2.376,,,,,119.108,,,, 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+21,1LW6I,22,GLN,177.657,58.262,28.515,180.662,,,,,,,34.149,,,,,,,7.307,4.112,,2.3,2.231,,,,,,,,,,7.558,6.839,,,,,2.536,2.453,,,,,118.388,,,,112.312 +22,1LW6I,23,ASP,176.728,56.324,42.918,,,,,,,,,,,,,,,7.611,4.696,,3.071,2.996,,,,,,,,,,,,,,,,,,,,,,118.878,,,, +23,1LW6I,24,LYS,171.667,53.872,33.949,30.361,,,43.055,,,,26.638,,,,,,,9.142,4.737,,2.094,1.611,,2.007,,,1.369,,,2.656,3.164,,,,,,,1.692,1.029,,,,,124.627,,,, +24,1LW6I,25,PRO,,,,,,,,,,,,,,,,,,,4.703,,2.471,,,3.753,,,3.442,,,,,,,,,,,2.084,1.957,,,,,,,,, +25,1LW6I,26,GLU,175.902,55.558,28.006,,,,,,,,35.864,,,,,,,9.477,4.453,,2.088,2.088,,,,,,,,,,,,,,,,2.455,2.455,,,,,118.398,,,, +26,1LW6I,27,ALA,177.08,52.919,19.007,,,,,,,,,,,,,,,8.017,4.183,1.145,,,,,,,,,,,,,,,,,,,,,,,,123.765,,,, +27,1LW6I,28,GLN,174.521,54.101,28.276,180.274,,,,,,,33.198,,,,,,,8.969,4.38,,1.923,1.818,,,,,,,,,,7.359,6.734,,,,,2.319,2.183,,,,,123.984,,,,113.51 +28,1LW6I,29,ILE,175.958,60.288,37.879,,13.432,,,,,,,28.4,17.333,,,,,8.331,4.74,1.674,,,0.648,,,,,,,,,,,,,1.403,0.801,0.655,,,,,,126.811,,,, +29,1LW6I,30,ILE,173.302,58.699,40.915,,12.387,,,,,,,27.132,16.732,,,,,7.905,4.422,1.555,,,0.753,,,,,,,,,,,,,1.319,1.1,0.82,,,,,,129.977,,,, +30,1LW6I,31,VAL,175.49,61.695,32.503,,,,,,,,,22.395,,,,,,8.494,4.684,1.902,,,,,,,,,,,,,,,0.838,,,0.838,,,,,,129.088,,,, +31,1LW6I,32,LEU,,51.807,45.486,,26.558,26.558,,,,,23.788,,,,,,,9.127,5.002,,1.338,1.225,1.262,0.552,,,,,,,,,,0.772,,,,,,,,,,130.156,,,, +32,1LW6I,33,PRO,,,,,,,,,,,,,,,,,,,,,1.807,2.52,,3.894,,,3.653,,,,,,,,,,,2.114,2.023,,,,,,,,, +33,1LW6I,34,VAL,174.714,64.149,32.107,,,,,,,,,21.803,19.758,,,,,8.959,4.043,1.777,,,,,,,,,,,,,,,0.957,,,0.957,,,,,,126.315,,,, +34,1LW6I,35,GLY,174.654,44.518,,,,,,,,,,,,,,,,8.971,3.9495,,,,,,,,,,,,,,,,,,,,,,,,,116.564,,,, +35,1LW6I,36,THR,173.264,64.752,69.706,,,,,,,,,,21.79,,,,,7.621,4.048,4.105,,,,,,,,,,,,,,,,,,1.341,,,,,,118.596,,,, 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+57,1LW6I,58,ALA,176.258,52.562,21.778,,,,,,,,,,,,,,,9.569,4.665,1.431,,,,,,,,,,,,,,,,,,,,,,,,132.557,,,, +58,1LW6I,59,GLN,175.328,53.512,33.549,179.088,,,,,,,31.779,,,,,,,7.302,4.755,,2.114,1.977,,,,,,,,,,7.404,6.486,,,,,2.306,2.177,,,,,115.0,,,,113.117 +59,1LW6I,60,VAL,174.63,62.562,32.892,,,,,,,,,22.346,20.21,,,,,8.941,3.604,2.112,,,,,,,,,,,,,,,1.178,,,0.871,,,,,,126.41,,,, +60,1LW6I,62,ARG,175.431,54.763,34.716,43.924,,,,,,,27.15,,,,,,,9.342,5.732,,2.079,2.002,,3.347,,,3.347,7.345,,,,,,,,,,1.843,1.843,,,,,123.861,,86.279,, +61,1LW6I,63,VAL,176.178,62.843,33.131,,,,,,,,,23.071,,,,,,8.517,4.666,2.219,,,,,,,,,,,,,,,1.309,,,1.166,,,,,,123.007,,,, +62,1LW6I,64,GLY,180.523,47.239,,,,,,,,,,,,,,,,8.784,3.662,,,,,,,,,,,,,,,,,,,,,,,,,122.817,,,, diff --git a/train_model/test_targets/1M8AB.csv b/train_model/test_targets/1M8AB.csv index d13f132..90b8572 100644 --- a/train_model/test_targets/1M8AB.csv +++ b/train_model/test_targets/1M8AB.csv @@ -1,62 +1,71 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1M8AB,ASP,5,8.28,4.57,,,, -1M8AB,CYS,6,7.98,4.37,,,, -1M8AB,CYS,7,10.13,4.53,,,, -1M8AB,LEU,8,9.12,4.25,,,, -1M8AB,GLY,9,7.23,,,,, -1M8AB,TYR,10,8.25,4.88,,,, -1M8AB,THR,11,8.88,4.46,,,, -1M8AB,ASP,12,8.59,4.87,,,, -1M8AB,ARG,13,8.05,4.12,,,, -1M8AB,ILE,14,7.62,2.36,,,, -1M8AB,LEU,15,5.49,4.21,,,, -1M8AB,HIS,16,8.19,4.86,,,, -1M8AB,PRO,17,,3.94,,,, -1M8AB,LYS,18,8.52,4.04,,,, -1M8AB,PHE,19,7.73,4.68,,,, -1M8AB,ILE,20,7.68,4.21,,,, -1M8AB,VAL,21,8.73,4.42,,,, -1M8AB,GLY,22,7.72,,,,, -1M8AB,PHE,23,8.83,5.87,,,, -1M8AB,THR,24,9.1,4.31,,,, -1M8AB,ARG,25,8.96,4.63,,,, -1M8AB,GLN,26,8.75,4.58,,,, -1M8AB,LEU,27,8.75,4.91,,,, -1M8AB,ALA,28,8.19,3.81,,,, -1M8AB,ASN,29,8.3,4.52,,,, -1M8AB,GLU,30,7.79,4.46,,,, -1M8AB,GLY,31,8.16,,,,, -1M8AB,CYS,32,7.81,4.95,,,, -1M8AB,ASP,33,8.33,4.6,,,, -1M8AB,ILE,34,7.21,4.65,,,, -1M8AB,ASN,35,8.82,5.16,,,, -1M8AB,ALA,36,9.46,4.61,,,, -1M8AB,ILE,37,8.43,4.34,,,, -1M8AB,ILE,38,8.83,4.65,,,, -1M8AB,PHE,39,9.13,5.06,,,, -1M8AB,HIS,40,8.69,5.52,,,, -1M8AB,THR,41,8.92,5.37,,,, -1M8AB,LYS,42,8.69,4.04,,,, -1M8AB,LYS,43,7.66,4.33,,,, -1M8AB,LYS,44,7.93,3.92,,,, -1M8AB,LEU,45,7.13,4.6,,,, -1M8AB,SER,46,8.57,5.43,,,, -1M8AB,VAL,47,8.97,4.31,,,, -1M8AB,CYS,48,9.04,4.79,,,, -1M8AB,ALA,49,9.89,5.02,,,, -1M8AB,ASN,50,8.43,4.63,,,, -1M8AB,PRO,51,,3.8,,,, -1M8AB,LYS,52,7.45,3.92,,,, -1M8AB,GLN,53,7.12,4.21,,,, -1M8AB,THR,54,8.89,3.59,,,, -1M8AB,TRP,55,8.4,4.42,,,, -1M8AB,VAL,56,5.74,2.85,,,, -1M8AB,LYS,57,7.48,3.55,,,, -1M8AB,TYR,58,8.04,4.11,,,, -1M8AB,ILE,59,7.47,3.4,,,, -1M8AB,VAL,60,8.23,2.89,,,, -1M8AB,ARG,61,7.83,3.83,,,, -1M8AB,LEU,62,7.71,3.88,,,, -1M8AB,LEU,63,8.23,4.23,,,, -1M8AB,SER,64,7.85,4.52,,,, -1M8AB,LYS,65,7.64,4.21,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1M8AB,1,ALA,,,,,,,,,,,,,,,,,,,4.057,1.455,,,,,,,,,,,,,,,,,,,,,,,,,,,, +1,1M8AB,2,SER,,,,,,,,,,,,,,,,,,8.623,4.431,,3.719,3.719,,,,,,,,,,,,,,,,,,,,,,,,,, +2,1M8AB,3,ASN,,,,,,,,,,,,,,,,,,8.425,4.624,,2.696,2.776,,,7.672,6.828,,,,,,,,,,,,,,,,,,,,,, +3,1M8AB,4,PHE,,,,,,,,,,,,,,,,,,8.109,4.471,,2.931,3.038,7.144,7.144,,,,,7.297,7.297,,,,,,,,,,,7.218,,,,,,, +4,1M8AB,5,ASP,,,,,,,,,,,,,,,,,,8.283,4.567,,2.541,2.666,,,,,,,,,,,,,,,,,,,,,,,,,, +5,1M8AB,6,CYS,,,,,,,,,,,,,,,,,,7.983,4.374,,2.827,2.664,,,,,,,,,,,,,,,,,,,,,,,,,, +6,1M8AB,7,CYS,,,,,,,,,,,,,,,,,,10.132,4.529,,2.816,2.669,,,,,,,,,,,,,,,,,,,,,,,,,, +7,1M8AB,8,LEU,,,,,,,,,,,,,,,,,,9.12,4.248,,1.541,1.541,0.705,0.825,,,,,,,,,,1.488,,,,,,,,,,,,,, +8,1M8AB,9,GLY,,,,,,,,,,,,,,,,,,7.226,3.3975,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +9,1M8AB,10,TYR,,,,,,,,,,,,,,,,,,8.25,4.885,,3.32,2.763,6.83,6.83,,,,,7.103,7.103,,,,,,,,,,,,,,,,,, +10,1M8AB,11,THR,,,,,,,,,,,,,,,,,,8.881,4.463,4.423,,,,,,,,,,,,,,,,,,1.488,,,,,,,,,, +11,1M8AB,12,ASP,,,,,,,,,,,,,,,,,,8.594,4.874,,2.792,2.862,,,,,,,,,,,,,,,,,,,,,,,,,, +12,1M8AB,13,ARG,,,,,,,,,,,,,,,,,,8.049,4.124,,1.546,1.546,,3.021,,,3.021,7.026,,,,,,,,,,1.46,1.46,,,,,,,,, +13,1M8AB,14,ILE,,,,,,,,,,,,,,,,,,7.618,2.357,1.063,,,0.47,,,,,,,,,,,,,0.928,0.07,0.026,,,,,,,,,, +14,1M8AB,15,LEU,,,,,,,,,,,,,,,,,,5.485,4.214,,1.239,1.298,0.686,0.823,,,,,,,,,,1.53,,,,,,,,,,,,,, +15,1M8AB,16,HIS,,,,,,,,,,,,,,,,,,8.193,4.861,,2.906,3.218,,7.178,,,,,8.393,,,,,,,,,,,,,,,,,,, +16,1M8AB,17,PRO,,,,,,,,,,,,,,,,,,,3.937,,2.116,2.002,,3.809,,,3.809,,,,,,,,,,,1.883,1.883,,,,,,,,, +17,1M8AB,18,LYS,,,,,,,,,,,,,,,,,,8.516,4.04,,1.475,1.63,,1.387,,,1.387,,,2.682,2.682,,,,,,,0.937,0.791,,,,,,,,, +18,1M8AB,19,PHE,,,,,,,,,,,,,,,,,,7.732,4.679,,3.001,3.547,7.264,7.264,,,,,7.299,7.299,,,,,,,,,,,7.025,,,,,,, +19,1M8AB,20,ILE,,,,,,,,,,,,,,,,,,7.682,4.209,1.867,,,0.317,,,,,,,,,,,,,1.378,0.915,1.01,,,,,,,,,, +20,1M8AB,21,VAL,,,,,,,,,,,,,,,,,,8.735,4.423,2.167,,,,,,,,,,,,,,,0.843,,,0.686,,,,,,,,,, +21,1M8AB,22,GLY,,,,,,,,,,,,,,,,,,7.725,4.3255,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +22,1M8AB,23,PHE,,,,,,,,,,,,,,,,,,8.831,5.874,,2.901,2.595,6.811,6.811,,,,,7.062,7.062,,,,,,,,,,,7.213,,,,,,, +23,1M8AB,24,THR,,,,,,,,,,,,,,,,,,9.095,4.314,3.979,,,,,,,,,,,,,,,,,,1.144,,,,,,,,,, +24,1M8AB,25,ARG,,,,,,,,,,,,,,,,,,8.962,4.626,,1.655,1.655,,3.169,,,3.169,7.397,,,,,,,,,,1.393,1.393,,,,,,,,, +25,1M8AB,26,GLN,,,,,,,,,,,,,,,,,,8.751,4.582,,2.007,1.848,,,,,,,,,,6.811,7.066,,,,,2.21,2.172,,,,,,,,, +26,1M8AB,27,LEU,,,,,,,,,,,,,,,,,,8.75,4.905,,1.463,1.463,0.782,0.825,,,,,,,,,,1.488,,,,,,,,,,,,,, +27,1M8AB,28,ALA,,,,,,,,,,,,,,,,,,8.193,3.813,1.053,,,,,,,,,,,,,,,,,,,,,,,,,,,, +28,1M8AB,29,ASN,,,,,,,,,,,,,,,,,,8.301,4.517,,2.985,2.866,,,6.753,7.5,,,,,,,,,,,,,,,,,,,,,, +29,1M8AB,30,GLU,,,,,,,,,,,,,,,,,,7.792,4.457,,1.882,1.882,,,,,,,,,,,,,,,,2.21,2.262,,,,,,,,, +30,1M8AB,31,GLY,,,,,,,,,,,,,,,,,,8.159,3.8525,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +31,1M8AB,32,CYS,,,,,,,,,,,,,,,,,,7.806,4.945,,3.357,2.53,,,,,,,,,,,,,,,,,,,,,,,,,, +32,1M8AB,33,ASP,,,,,,,,,,,,,,,,,,8.327,4.597,,2.702,2.702,,,,,,,,,,,,,,,,,,,,,,,,,, +33,1M8AB,34,ILE,,,,,,,,,,,,,,,,,,7.215,4.648,1.873,,,0.132,,,,,,,,,,,,,0.788,0.84,0.651,,,,,,,,,, +34,1M8AB,35,ASN,,,,,,,,,,,,,,,,,,8.825,5.161,,2.695,2.695,,,7.568,7.104,,,,,,,,,,,,,,,,,,,,,, +35,1M8AB,36,ALA,,,,,,,,,,,,,,,,,,9.455,4.61,1.318,,,,,,,,,,,,,,,,,,,,,,,,,,,, +36,1M8AB,37,ILE,,,,,,,,,,,,,,,,,,8.434,4.341,1.101,,,0.492,,,,,,,,,,,,,1.025,0.74,-0.419,,,,,,,,,, +37,1M8AB,38,ILE,,,,,,,,,,,,,,,,,,8.834,4.647,1.737,,,0.829,,,,,,,,,,,,,0.998,0.998,0.487,,,,,,,,,, +38,1M8AB,39,PHE,,,,,,,,,,,,,,,,,,9.13,5.058,,2.979,2.749,7.103,7.103,,,,,6.711,6.711,,,,,,,,,,,6.864,,,,,,, +39,1M8AB,40,HIS,,,,,,,,,,,,,,,,,,8.687,5.516,,2.833,3.287,,6.862,,,,,8.491,,,,,,,,,,,,,,,,,,, +40,1M8AB,41,THR,,,,,,,,,,,,,,,,,,8.918,5.374,4.609,,,,,,,,,,,,,,,,,,1.126,,,,,,,,,, +41,1M8AB,42,LYS,,,,,,,,,,,,,,,,,,8.685,4.045,,1.941,1.826,,1.688,,,1.688,,,2.837,2.837,,,,,,,1.439,1.439,,7.262,,,,,,, +42,1M8AB,43,LYS,,,,,,,,,,,,,,,,,,7.661,4.331,,1.977,1.581,,1.459,,,1.459,,,2.868,2.868,,,,,,,1.354,1.354,,,,,,,,, +43,1M8AB,44,LYS,,,,,,,,,,,,,,,,,,7.934,3.919,,1.936,2.06,,1.614,,,1.614,,,2.923,2.923,,,,,,,1.269,1.269,,,,,,,,, +44,1M8AB,45,LEU,,,,,,,,,,,,,,,,,,7.126,4.602,,1.534,1.534,0.809,0.85,,,,,,,,,,1.433,,,,,,,,,,,,,, +45,1M8AB,46,SER,,,,,,,,,,,,,,,,,,8.567,5.429,,3.66,3.534,,,,,,,,,,,,,,,,,,,,,,,,,, +46,1M8AB,47,VAL,,,,,,,,,,,,,,,,,,8.97,4.314,1.996,,,,,,,,,,,,,,,1.131,,,0.915,,,,,,,,,, +47,1M8AB,48,CYS,,,,,,,,,,,,,,,,,,9.044,4.792,,3.475,3.069,,,,,,,,,,,,,,,,,,,,,,,,,, +48,1M8AB,49,ALA,,,,,,,,,,,,,,,,,,9.893,5.017,1.2,,,,,,,,,,,,,,,,,,,,,,,,,,,, +49,1M8AB,50,ASN,,,,,,,,,,,,,,,,,,8.425,4.626,,2.691,2.691,,,6.828,7.672,,,,,,,,,,,,,,,,,,,,,, +50,1M8AB,51,PRO,,,,,,,,,,,,,,,,,,,3.798,,2.04,1.744,,3.995,,,3.465,,,,,,,,,,,1.676,1.541,,,,,,,,, +51,1M8AB,52,LYS,,,,,,,,,,,,,,,,,,7.451,3.918,,1.443,1.443,,1.749,,,1.573,,,2.915,2.915,,,,,,,1.318,1.207,,,,,,,,, +52,1M8AB,53,GLN,,,,,,,,,,,,,,,,,,7.117,4.205,,1.787,1.842,,,,,,,,,,7.672,6.999,,,,,2.411,2.163,,,,,,,,, +53,1M8AB,54,THR,,,,,,,,,,,,,,,,,,8.89,3.587,4.25,,,,,,,,,,,,,,,,,,1.195,,,,,,,,,, +54,1M8AB,55,TRP,,,,,,,,,,,,,,,,,,8.403,4.424,,3.521,3.115,7.532,,,,,,9.858,,7.316,,,,,,,,,6.841,,7.489,6.481,,,,, +55,1M8AB,56,VAL,,,,,,,,,,,,,,,,,,5.743,2.847,1.73,,,,,,,,,,,,,,,-0.598,,,0.275,,,,,,,,,, +56,1M8AB,57,LYS,,,,,,,,,,,,,,,,,,7.477,3.551,,1.68,1.68,,1.486,,,1.486,,,2.757,2.757,,,,,,,1.415,1.196,,,,,,,,, +57,1M8AB,58,TYR,,,,,,,,,,,,,,,,,,8.044,4.106,,3.128,3.128,7.063,7.063,,,,,6.709,6.709,,,,,,,,,,,,,,,,,, +58,1M8AB,59,ILE,,,,,,,,,,,,,,,,,,7.469,3.403,1.803,,,0.668,,,,,,,,,,,,,0.871,2.178,0.596,,,,,,,,,, +59,1M8AB,60,VAL,,,,,,,,,,,,,,,,,,8.23,2.886,1.703,,,,,,,,,,,,,,,0.242,,,0.305,,,,,,,,,, +60,1M8AB,61,ARG,,,,,,,,,,,,,,,,,,7.825,3.834,,1.768,1.81,,3.102,,,3.102,7.176,,,,,,,,,,1.626,1.444,,,,,,,,, +61,1M8AB,62,LEU,,,,,,,,,,,,,,,,,,7.713,3.884,,1.548,1.548,0.687,0.687,,,,,,,,,,1.422,,,,,,,,,,,,,, +62,1M8AB,63,LEU,,,,,,,,,,,,,,,,,,8.233,4.234,,1.901,1.702,0.804,0.867,,,,,,,,,,1.818,,,,,,,,,,,,,, +63,1M8AB,64,SER,,,,,,,,,,,,,,,,,,7.853,4.52,,3.982,3.982,,,,,,,,,,,,,,,,,,,,,,,,,, +64,1M8AB,65,LYS,,,,,,,,,,,,,,,,,,7.637,4.215,,1.806,1.626,,1.472,,,1.472,,,2.928,2.928,,,,,,,1.395,1.395,,,,,,,,, +65,1M8AB,66,LYS,,,,,,,,,,,,,,,,,,8.086,4.281,,1.739,1.806,,1.638,,,1.638,,,2.951,2.951,,,,,,,1.374,1.436,,,,,,,,, +66,1M8AB,67,VAL,,,,,,,,,,,,,,,,,,7.99,4.056,2.028,,,,,,,,,,,,,,,0.882,,,0.882,,,,,,,,,, +67,1M8AB,68,LYS,,,,,,,,,,,,,,,,,,8.287,4.246,,1.699,1.756,,1.621,,,1.621,,,2.936,2.936,,,,,,,1.361,1.361,,,,,,,,, +68,1M8AB,69,ASN,,,,,,,,,,,,,,,,,,8.412,4.619,,2.683,2.763,,,6.83,7.104,,,,,,,,,,,,,,,,,,,,,, +69,1M8AB,70,MET,,,,,,,,,,,,,,,,,,7.906,4.229,,2.029,1.886,,,,,,,,,,,,,,,,2.442,2.442,,,,,,,,, diff --git a/train_model/test_targets/1MI4A.csv b/train_model/test_targets/1MI4A.csv index b239c41..2872ce9 100644 --- a/train_model/test_targets/1MI4A.csv +++ b/train_model/test_targets/1MI4A.csv @@ -1,428 +1,234 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1MI4A,MET,1,,,,,, -1MI4A,GLU,2,,,,,, -1MI4A,SER,3,,4.08,175.12,58.13,63.91, -1MI4A,LEU,4,7.99,,177.55,57.82,42.49,129.92 -1MI4A,THR,5,8.13,4.27,176.03,61.96,69.99,114.91 -1MI4A,LEU,6,,4.37,178.89,54.31,42.44,124.68 -1MI4A,GLN,7,7.96,4.61,174.35,53.63,28.94,119.2 -1MI4A,PRO,8,,4.42,176.81,63.02,32.07, -1MI4A,ILE,9,8.21,4.12,175.86,,39.03,121.02 -1MI4A,ALA,10,8.35,4.34,177.19,52.61,19.19,128.07 -1MI4A,ARG,11,8.33,4.36,176.47,55.99,31.15,120.97 -1MI4A,VAL,12,8.31,4.15,175.79,62.01,,121.32 -1MI4A,ASP,13,8.42,4.64,,54.29,41.25,123.63 -1MI4A,GLY,14,8.38,,174.21,45.57,,109.38 -1MI4A,THR,15,8.17,4.33,174.8,62.22,70.34,123.97 -1MI4A,ILE,16,8.04,4.12,175.97,,39.06,121.91 -1MI4A,ASN,17,8.35,4.73,174.3,53.03,39.55, -1MI4A,LEU,18,8.18,4.36,176.9,52.14,41.05,123.7 -1MI4A,PRO,19,,,176.61,,31.67, -1MI4A,GLY,20,8.14,,172.13,,,109.48 -1MI4A,SER,21,,,,,, -1MI4A,LYS,22,8.29,,174.8,58.07,,122.3 -1MI4A,SER,23,,,,,, -1MI4A,VAL,24,7.72,4.39,174.8,62.14,32.55,121.39 -1MI4A,SER,25,,,,,, -1MI4A,ASN,26,,,,,, -1MI4A,ARG,27,7.68,4.18,176.53,59.83,30.32,118.87 -1MI4A,ALA,28,8.47,3.48,178.39,55.33,18.0,119.94 -1MI4A,LEU,29,7.99,3.68,177.59,58.06,42.9,116.73 -1MI4A,LEU,30,7.27,,177.8,57.64,,116.95 -1MI4A,LEU,31,7.71,3.13,,58.11,38.7,116.27 -1MI4A,ALA,32,7.93,3.89,179.45,54.72,18.27,117.6 -1MI4A,ALA,33,8.02,4.39,178.44,,19.45,118.89 -1MI4A,LEU,34,7.76,4.25,178.3,56.09,43.73,116.3 -1MI4A,ALA,35,,4.26,177.52,52.36,19.54,120.41 -1MI4A,HIS,36,7.96,4.35,176.4,57.59,32.22,116.03 -1MI4A,GLY,37,,,173.47,43.71,,111.67 -1MI4A,LYS,38,8.59,5.41,176.8,,33.76,122.52 -1MI4A,THR,39,9.07,4.82,173.04,,70.51,124.74 -1MI4A,VAL,40,8.56,4.66,174.72,61.91,36.84,126.83 -1MI4A,LEU,41,9.34,5.59,176.06,53.87,43.59,128.62 -1MI4A,THR,42,8.58,,173.25,59.8,70.8,112.38 -1MI4A,ASN,43,,4.17,174.41,,38.52,117.87 -1MI4A,LEU,44,8.82,3.81,176.82,55.27,43.43,118.33 -1MI4A,LEU,45,7.28,4.16,176.22,54.62,43.27,122.85 -1MI4A,ASP,46,8.29,4.84,175.21,53.35,,123.08 -1MI4A,SER,47,7.21,4.42,175.86,55.36,63.93,116.43 -1MI4A,ASP,48,8.39,4.87,176.43,54.24,41.21,124.37 -1MI4A,ASP,49,8.13,4.35,178.5,57.46,40.1,119.74 -1MI4A,VAL,50,7.27,4.37,178.24,,32.9,122.04 -1MI4A,ARG,51,8.18,3.81,179.76,60.55,29.79,120.19 -1MI4A,HIS,52,8.05,4.45,178.63,59.42,31.89,115.79 -1MI4A,MET,53,,,,,, -1MI4A,LEU,54,8.76,3.71,180.17,58.43,,119.74 -1MI4A,ASN,55,8.37,4.56,178.56,55.94,37.76,118.82 -1MI4A,ALA,56,8.12,4.16,178.81,55.27,18.15,125.25 -1MI4A,LEU,57,8.46,3.94,179.56,58.55,40.03,116.55 -1MI4A,THR,58,8.52,4.21,178.35,67.04,69.45, -1MI4A,ALA,59,7.86,4.16,178.7,54.97,18.35,125.95 -1MI4A,LEU,60,7.79,4.18,175.45,54.53,41.84, -1MI4A,GLY,61,7.84,,172.53,46.37,,106.1 -1MI4A,VAL,62,8.21,4.21,175.5,62.04,,122.88 -1MI4A,SER,63,9.33,4.37,172.42,58.44,63.85,124.67 -1MI4A,TYR,64,7.44,,174.32,56.22,41.93, -1MI4A,THR,65,8.89,4.56,173.34,61.06,71.96,113.88 -1MI4A,LEU,66,9.17,5.33,176.71,53.61,46.66,129.25 -1MI4A,SER,67,8.76,4.38,177.33,57.97,64.31,118.79 -1MI4A,ALA,68,8.33,4.51,,53.33,19.01,120.98 -1MI4A,ASP,69,,4.47,175.45,,40.17,123.57 -1MI4A,ARG,70,7.94,3.52,174.24,58.34,,111.88 -1MI4A,THR,71,7.87,4.66,173.82,62.07,,105.48 -1MI4A,ARG,72,,5.53,174.95,53.76,33.25,121.73 -1MI4A,CYS,73,9.22,5.33,172.53,56.79,31.63,126.35 -1MI4A,GLU,74,,5.34,175.25,,30.91,129.7 -1MI4A,ILE,75,9.39,,173.86,60.2,41.8,128.22 -1MI4A,ILE,76,8.28,4.03,175.1,60.64,36.16,127.1 -1MI4A,GLY,77,8.12,,176.19,46.97,,115.28 -1MI4A,ASN,78,9.53,4.47,176.29,54.65,41.5,120.91 -1MI4A,GLY,79,7.83,,173.57,45.44,,106.75 -1MI4A,GLY,80,,,170.29,44.11,,107.39 -1MI4A,PRO,81,,4.43,,63.21,31.86, -1MI4A,LEU,82,,4.26,176.93,54.86,41.29,122.17 -1MI4A,HIS,83,9.14,5.15,172.83,55.53,32.6,122.21 -1MI4A,ALA,84,8.04,4.52,176.17,50.56,21.76,125.93 -1MI4A,GLU,85,8.59,4.26,176.4,,29.87,122.27 -1MI4A,GLY,86,8.14,,172.55,44.25,,110.74 -1MI4A,ALA,87,8.16,4.97,177.9,52.39,18.56, -1MI4A,LEU,88,8.04,4.68,174.97,54.21,46.45,122.85 -1MI4A,GLU,89,8.57,5.01,174.64,55.23,31.89,125.29 -1MI4A,LEU,90,9.35,4.66,173.46,53.16,42.87,127.22 -1MI4A,PHE,91,8.81,4.41,175.86,60.16,41.72,125.05 -1MI4A,LEU,92,8.27,4.59,,53.49,42.1,127.19 -1MI4A,GLY,93,,,173.25,47.99,,103.43 -1MI4A,ASN,94,8.93,5.06,176.22,51.79,39.29,126.77 -1MI4A,ALA,95,,,,,, -1MI4A,ALA,96,,,,,, -1MI4A,THR,97,,,,,, -1MI4A,ALA,98,7.38,4.53,,53.49,20.25,121.29 -1MI4A,MET,99,7.98,,175.87,58.92,31.86, -1MI4A,ARG,100,7.83,,174.03,61.75,30.29,113.62 -1MI4A,PRO,101,,4.13,179.29,65.92,31.06, -1MI4A,LEU,102,7.15,3.85,176.8,57.79,41.69, -1MI4A,ALA,103,8.31,3.69,176.52,54.67,16.87, -1MI4A,ALA,104,,4.11,178.05,53.63,20.55,111.39 -1MI4A,ALA,105,7.86,3.83,180.36,55.54,18.13, -1MI4A,LEU,106,8.13,,176.65,54.89,40.07,112.75 -1MI4A,CYS,107,7.67,4.36,174.01,60.7,27.4,113.23 -1MI4A,LEU,108,7.36,4.52,178.46,55.03,42.84,119.97 -1MI4A,GLY,109,9.43,,173.89,45.76,,112.45 -1MI4A,SER,110,8.56,4.82,173.53,,,118.89 -1MI4A,ASN,111,7.98,4.76,173.29,,43.05,121.5 -1MI4A,ASP,112,8.66,5.05,174.81,53.84,40.77, -1MI4A,ILE,113,8.44,5.05,174.81,59.3,43.44,121.21 -1MI4A,VAL,114,8.82,5.01,174.95,60.67,34.07,127.55 -1MI4A,LEU,115,8.87,5.03,175.26,53.23,44.04,125.83 -1MI4A,THR,116,,4.43,172.3,58.26,71.05,116.95 -1MI4A,GLY,117,8.28,,171.63,45.67,,106.41 -1MI4A,GLU,118,7.89,,174.65,55.32,29.41,119.8 -1MI4A,PRO,119,,4.04,178.85,67.32,31.91, -1MI4A,ARG,120,8.64,,175.09,59.15,30.17,113.73 -1MI4A,MET,121,7.71,4.67,174.94,,32.66,120.01 -1MI4A,LYS,122,7.29,5.01,,58.16,,115.75 -1MI4A,GLU,123,7.15,4.13,176.33,55.75,30.2,113.24 -1MI4A,ARG,124,7.46,3.87,173.45,52.73,30.01,121.28 -1MI4A,PRO,125,,3.96,177.42,,32.34, -1MI4A,ILE,126,8.72,,175.61,59.4,44.33,119.52 -1MI4A,GLY,127,7.43,,,48.06,,113.5 -1MI4A,HIS,128,8.28,4.44,179.02,58.75,31.94,116.35 -1MI4A,LEU,129,6.51,3.92,176.67,56.72,41.33,117.35 -1MI4A,VAL,130,7.24,,177.46,67.3,32.0,119.55 -1MI4A,ASP,131,9.11,4.29,178.71,57.51,40.11,118.23 -1MI4A,ALA,132,6.88,3.89,,55.12,18.81, -1MI4A,LEU,133,8.15,,181.24,57.97,,116.74 -1MI4A,ARG,134,8.95,,181.73,59.21,31.47,119.38 -1MI4A,LEU,135,7.72,5.25,178.56,57.13,41.12,121.39 -1MI4A,GLY,136,7.44,,172.69,44.62,,103.73 -1MI4A,GLY,137,7.65,,174.04,44.62,, -1MI4A,ALA,138,7.78,4.17,176.82,52.76,21.72,119.75 -1MI4A,LYS,139,8.76,4.63,175.85,55.15,32.5, -1MI4A,ILE,140,9.07,4.91,174.69,60.87,42.4,127.71 -1MI4A,THR,141,,4.43,173.64,60.67,71.99,123.08 -1MI4A,TYR,142,8.92,4.66,175.92,58.59,37.27,125.83 -1MI4A,LEU,143,7.56,,177.42,56.26,43.36, -1MI4A,GLU,144,9.53,4.48,175.09,56.54,30.89,121.65 -1MI4A,GLN,145,8.21,4.36,175.79,55.39,30.95,121.53 -1MI4A,GLU,146,,2.94,176.44,58.12,29.19, -1MI4A,ASN,147,3.99,3.92,172.33,56.83,37.25,110.45 -1MI4A,TYR,148,7.47,4.29,171.86,56.85,41.42,119.51 -1MI4A,PRO,149,,4.28,,,, -1MI4A,PRO,150,,4.79,,,, -1MI4A,LEU,151,,5.23,174.51,53.12,46.31,117.87 -1MI4A,ARG,152,9.12,5.16,174.86,54.96,32.76,121.25 -1MI4A,LEU,153,0.09,4.78,176.8,54.8,42.1,131.41 -1MI4A,GLN,154,8.31,5.65,176.66,54.21,31.36,119.15 -1MI4A,GLY,155,,,174.72,,,107.7 -1MI4A,GLY,156,8.11,,175.02,45.29,,104.73 -1MI4A,PHE,157,8.73,3.98,174.96,,39.69,119.84 -1MI4A,THR,158,8.68,4.35,171.63,63.04,,123.83 -1MI4A,GLY,159,6.54,,172.94,43.76,,107.07 -1MI4A,GLY,160,8.32,,172.67,44.12,,107.29 -1MI4A,ASN,161,8.45,5.32,174.52,52.75,39.45, -1MI4A,VAL,162,9.01,4.18,173.35,61.47,35.51,124.2 -1MI4A,ASP,163,6.86,5.66,,53.49,43.12,126.45 -1MI4A,VAL,164,8.72,,173.67,59.94,34.25,117.94 -1MI4A,ASP,165,8.89,4.73,177.39,54.87,42.56, -1MI4A,GLY,166,9.13,,174.09,47.27,,112.62 -1MI4A,SER,167,,4.55,178.96,60.14,63.25,113.94 -1MI4A,VAL,168,7.73,4.08,179.13,61.91,32.99,120.01 -1MI4A,SER,169,8.15,4.42,177.95,,66.21,115.67 -1MI4A,SER,170,,3.87,176.91,66.81,62.71, -1MI4A,GLN,171,,4.15,173.91,55.19,, -1MI4A,PHE,172,,,,,, -1MI4A,LEU,173,7.77,3.86,178.26,,39.27, -1MI4A,THR,174,8.51,3.68,,66.77,,111.42 -1MI4A,ALA,175,7.01,4.03,179.13,55.04,18.09,122.71 -1MI4A,LEU,176,7.24,3.67,177.94,,42.49,117.2 -1MI4A,LEU,177,8.26,3.55,175.94,,41.96,118.24 -1MI4A,MET,178,,4.17,178.79,57.62,,108.74 -1MI4A,THR,179,6.98,,,66.43,69.5,114.91 -1MI4A,ALA,180,7.55,4.01,175.02,57.07,16.3,120.01 -1MI4A,PRO,181,,4.35,173.67,65.8,31.01, -1MI4A,LEU,182,,4.36,178.37,54.43,43.09,110.23 -1MI4A,ALA,183,,,,50.97,17.94,125.43 -1MI4A,PRO,184,,4.33,177.72,64.43,32.29, -1MI4A,GLU,185,7.83,4.61,174.45,53.76,31.05,116.39 -1MI4A,ASP,186,8.26,4.75,176.96,54.84,40.81,119.58 -1MI4A,THR,187,8.96,,173.15,62.84,70.2,120.99 -1MI4A,VAL,188,8.47,4.75,175.25,61.49,33.31, -1MI4A,ILE,189,9.27,5.04,175.26,59.35,40.26,128.01 -1MI4A,ARG,190,9.03,4.78,174.62,55.9,31.65,128.32 -1MI4A,ILE,191,8.36,4.75,176.67,58.09,36.11,123.92 -1MI4A,LYS,192,8.75,4.58,176.47,55.3,32.37,128.54 -1MI4A,GLY,193,8.61,,172.37,44.44,,115.11 -1MI4A,ASP,194,8.17,4.52,175.99,54.29,,119.42 -1MI4A,LEU,195,8.48,4.55,,54.62,42.56,124.12 -1MI4A,VAL,196,7.83,,175.94,63.31,32.31,123.1 -1MI4A,SER,197,7.84,4.42,175.09,56.57,62.9,112.64 -1MI4A,LYS,198,8.21,4.38,,55.55,28.5,121.5 -1MI4A,PRO,199,,4.39,178.92,66.55,31.06, -1MI4A,TYR,200,,4.17,179.35,60.76,38.45,115.57 -1MI4A,ILE,201,7.82,3.74,177.6,,35.95,121.9 -1MI4A,ASP,202,8.47,4.71,178.77,58.27,39.96,121.85 -1MI4A,ILE,203,7.64,3.82,179.21,64.83,38.0,119.04 -1MI4A,THR,204,7.38,,175.43,67.81,71.79,118.9 -1MI4A,LEU,205,8.91,4.27,180.52,58.47,40.66,121.68 -1MI4A,ASN,206,8.46,4.61,177.84,56.0,38.32,119.34 -1MI4A,LEU,207,7.96,4.33,178.71,59.09,41.75,125.01 -1MI4A,MET,208,8.53,,178.23,60.86,33.9,117.87 -1MI4A,LYS,209,8.17,4.26,181.75,59.46,32.34,118.93 -1MI4A,THR,210,8.45,4.04,175.71,67.37,68.82, -1MI4A,PHE,211,7.71,4.64,174.81,59.46,39.24,119.18 -1MI4A,GLY,212,7.96,,174.62,,,106.15 -1MI4A,VAL,213,8.39,4.37,173.98,62.07,35.22,122.29 -1MI4A,GLU,214,8.72,4.63,175.41,54.61,,126.02 -1MI4A,ILE,215,8.34,4.58,174.26,59.09,40.81,119.97 -1MI4A,GLU,216,,4.52,174.13,55.7,30.61,124.33 -1MI4A,ASN,217,8.83,4.48,175.39,51.56,38.8,126.17 -1MI4A,GLN,218,8.39,4.31,175.24,54.13,26.07,124.97 -1MI4A,HIS,219,7.93,4.12,173.9,58.05,28.77,120.62 -1MI4A,TYR,220,8.45,4.69,173.72,60.39,35.22,111.15 -1MI4A,GLN,221,8.17,4.59,176.11,55.6,31.05,116.47 -1MI4A,GLN,222,7.02,5.27,,54.73,31.82,115.91 -1MI4A,PHE,223,,5.33,174.35,55.73,41.16,122.08 -1MI4A,VAL,224,9.04,4.43,174.97,63.12,,124.11 -1MI4A,VAL,225,9.36,4.15,174.13,60.95,33.33,130.57 -1MI4A,LYS,226,8.12,4.38,177.16,,31.66,126.7 -1MI4A,GLY,227,8.97,,175.89,44.19,,110.61 -1MI4A,GLY,228,8.77,,,46.31,,105.24 -1MI4A,GLN,229,8.58,4.44,173.82,55.61,31.39,117.9 -1MI4A,SER,230,7.78,4.48,173.23,56.74,66.36,111.02 -1MI4A,TYR,231,,,176.13,58.81,39.36,121.34 -1MI4A,GLN,232,,4.89,175.15,53.49,32.77,121.28 -1MI4A,SER,233,,4.44,175.21,55.74,,118.21 -1MI4A,PRO,234,,4.74,175.92,62.72,31.29, -1MI4A,GLY,235,,,,46.46,,113.74 -1MI4A,THR,236,7.96,5.27,172.94,61.4,70.95,120.07 -1MI4A,TYR,237,9.15,6.02,171.71,58.11,41.56,126.94 -1MI4A,LEU,238,7.53,4.36,174.69,54.35,42.33,131.52 -1MI4A,VAL,239,8.34,3.56,174.57,64.03,31.82, -1MI4A,GLU,240,7.52,4.09,181.1,58.13,31.13,130.4 -1MI4A,GLY,241,,,,,, -1MI4A,ASP,242,,,,,, -1MI4A,ALA,243,,,,,, -1MI4A,SER,244,,,,,, -1MI4A,SER,245,,,,,, -1MI4A,ALA,246,,,,,, -1MI4A,SER,247,,,,,, -1MI4A,TYR,248,,,,,, -1MI4A,PHE,249,,,,,, -1MI4A,LEU,250,,,,,, -1MI4A,ALA,251,,,,,, -1MI4A,ALA,252,,4.11,178.05,53.63,20.55,111.39 -1MI4A,ALA,253,,4.11,178.05,53.63,20.55,111.39 -1MI4A,ALA,254,,,,,, -1MI4A,ILE,255,,,,,, -1MI4A,LYS,256,,,,,, -1MI4A,GLY,257,8.97,,175.89,44.19,,110.61 -1MI4A,GLY,258,,,,,, -1MI4A,THR,259,,,,,, -1MI4A,VAL,260,7.72,4.39,174.8,62.14,32.55,121.39 -1MI4A,LYS,261,8.29,,174.8,58.07,,122.3 -1MI4A,VAL,262,7.72,4.39,174.8,62.14,32.55,121.39 -1MI4A,THR,263,,,,,, -1MI4A,GLY,264,,,,,, -1MI4A,ILE,265,,,,,, -1MI4A,GLY,266,,,,,, -1MI4A,ARG,267,,,,,, -1MI4A,ASN,268,,,,,, -1MI4A,SER,269,,,,,, -1MI4A,MET,270,,,,,, -1MI4A,GLN,271,,,,,, -1MI4A,GLY,272,,,,,, -1MI4A,ASP,273,,,,,, -1MI4A,ILE,274,,,,,, -1MI4A,ARG,275,,,,,, -1MI4A,PHE,276,,,,,, -1MI4A,ALA,277,,,,,, -1MI4A,ASP,278,,,,,, -1MI4A,VAL,279,7.72,4.39,174.8,62.14,32.55,121.39 -1MI4A,LEU,280,,,,,, -1MI4A,GLU,281,,,,,, -1MI4A,LYS,282,8.29,,174.8,58.07,,122.3 -1MI4A,MET,283,,,,,, -1MI4A,GLY,284,,,,,, -1MI4A,ALA,285,,,,,, -1MI4A,THR,286,,,,,, -1MI4A,ILE,287,,,,,, -1MI4A,CYS,288,,,,,, -1MI4A,TRP,289,,,,,, -1MI4A,GLY,290,,,,,, -1MI4A,ASP,291,,,,,, -1MI4A,ASP,292,,,,,, -1MI4A,TYR,293,,,,,, -1MI4A,ILE,294,,,,,, -1MI4A,SER,295,,,,,, -1MI4A,CYS,296,,,,,, -1MI4A,THR,297,,,,,, -1MI4A,ARG,298,,,,,, -1MI4A,GLY,299,,,,,, -1MI4A,GLU,300,,,,,, -1MI4A,LEU,301,8.76,3.71,180.17,58.43,,119.74 -1MI4A,ASN,302,8.37,4.56,178.56,55.94,37.76,118.82 -1MI4A,ALA,303,,,,,, -1MI4A,ILE,304,,,,,, -1MI4A,ASP,305,,,,,, -1MI4A,MET,306,,,,,, -1MI4A,ASP,307,,,,,, -1MI4A,MET,308,,,,,, -1MI4A,ASN,309,,,,,, -1MI4A,HIS,310,,,,,, -1MI4A,ILE,311,,,,,, -1MI4A,PRO,312,,,,,, -1MI4A,ASP,313,,,,,, -1MI4A,ALA,314,,,,,, -1MI4A,ALA,315,,,,,, -1MI4A,MET,316,,,,,, -1MI4A,THR,317,,,,,, -1MI4A,ILE,318,,,,,, -1MI4A,ALA,319,,,,,, -1MI4A,THR,320,,,,,, 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+192,1MI4A,200,TYR,179.37,60.78,38.47,,,,,,,,,,,,,,,,4.17,,2.41,3.13,,,,,,,,,,,,,,,,,,,,,,115.71,,,, +193,1MI4A,201,ILE,177.62,,35.97,,,,,,,,,29.27,18.27,,,,,7.82,3.74,1.88,,,0.93,,,,,,,,,,,,,0.91,0.91,0.91,,,,,,122.04,,,, +194,1MI4A,202,ASP,178.79,58.29,39.98,,,,,,,,,,,,,,,8.47,4.71,,2.68,2.93,,,,,,,,,,,,,,,,,,,,,,121.99,,,, +195,1MI4A,203,ILE,179.23,64.85,38.02,,11.74,,,,,,,29.01,17.05,,,,,7.64,3.82,1.88,,,0.89,,,,,,,,,,,,,1.46,1.46,1.46,,,,,,119.18,,,, +196,1MI4A,204,THR,175.45,67.83,71.81,,,,,,,,,,21.96,,,,,7.38,,4.02,,,,,,,,,,,,,,,,,,1.18,,,,,,119.04,,,, +197,1MI4A,205,LEU,180.54,58.49,40.68,,25.54,25.54,,,,,27.08,,,,,,,8.91,4.27,,2.02,2.06,0.99,0.93,,,,,,,,,,1.52,,,,,,,,,,121.82,,,, +198,1MI4A,206,ASN,177.86,56.02,38.34,,,,,,,,,,,,,,,8.46,4.61,,2.95,2.95,,,,,,,,,,,,,,,,,,,,,,119.48,,,, +199,1MI4A,207,LEU,178.73,59.11,41.77,,23.89,23.67,,,,,32.25,,,,,,,7.96,4.33,,2.05,2.05,0.62,0.77,,,,,,,,,,2.07,,,,,,,,,,125.15,,,, +200,1MI4A,208,MET,178.25,60.88,33.92,,,,16.45,,,,31.15,,,,,,,8.53,,,1.93,2.13,,,,,,,,,,,,,,,,2.42,2.42,,,,,118.01,,,, +201,1MI4A,209,LYS,181.77,59.48,32.36,29.92,,,,,,,25.36,,,,,,,8.17,4.26,,2.02,2.07,,1.79,,,1.79,,,3.04,3.04,,,,,,,1.54,1.54,,,,,119.07,,,, +202,1MI4A,210,THR,175.73,67.39,68.84,,,,,,,,,,21.67,,,,,8.45,4.04,4.75,,,,,,,,,,,,,,,,,,1.19,,,,,,,,,, +203,1MI4A,211,PHE,174.83,59.48,39.26,,,,,,,,,,,,,,,7.71,4.64,,,,,,,,,,,,,,,,,,,,,,,,,119.32,,,, +204,1MI4A,212,GLY,174.64,,,,,,,,,,,,,,,,,7.96,2.625,,,,,,,,,,,,,,,,,,,,,,,,,106.29,,,, +205,1MI4A,213,VAL,174.0,62.09,35.24,,,,,,,,,21.36,54.0,,,,,8.39,4.37,1.68,,,,,,,,,,,,,,,0.55,,,0.55,,,,,,122.43,,,, +206,1MI4A,214,GLU,175.43,54.63,,,,,,,,,36.72,,,,,,,8.72,4.63,,2.39,2.39,,,,,,,,,,,,,,,,2.14,2.27,,,,,126.16,,,, +207,1MI4A,215,ILE,174.28,59.11,40.83,,14.97,,,,,,,26.87,18.78,,,,,8.34,4.58,1.94,,,0.77,,,,,,,,,,,,,1.23,1.23,0.84,,,,,,120.11,,,, +208,1MI4A,216,GLU,174.15,55.72,30.63,,,,,,,,35.99,,,,,,,,4.52,,2.16,2.16,,,,,,,,,,,,,,,,2.23,2.23,,,,,124.47,,,, +209,1MI4A,217,ASN,175.41,51.58,38.82,,,,,,,,,,,,,,,8.83,4.48,,2.89,2.92,,,,,,,,,,,,,,,,,,,,,,126.31,,,, +210,1MI4A,218,GLN,175.26,54.15,26.09,,,,,,,,32.61,,,,,,,8.39,4.31,,2.08,2.08,,,,,,,,,,,,,,,,2.08,2.08,,,,,125.11,,,, +211,1MI4A,219,HIS,173.92,58.07,28.79,,,,,,,,,,,,,,,7.93,4.12,,3.08,3.28,,,,,,,,,,,,,,,,,,,,,,120.76,,,, +212,1MI4A,220,TYR,173.74,60.41,35.24,,,,,,,,,,,,,,,8.45,4.69,,3.37,3.37,,,,,,,,,,,,,,,,,,,,,,111.29,,,, +213,1MI4A,221,GLN,176.13,55.62,31.07,,,,,,,,34.37,,,,,,,8.17,4.59,,2.02,2.19,,,,,,,,,,,,,,,,2.49,2.56,,,,,116.61,,,, +214,1MI4A,222,GLN,,54.75,31.84,,,,,,,,35.24,,,,,,,7.02,5.27,,1.97,1.97,,,,,,,,,,,,,,,,2.08,2.08,,,,,116.05,,,, +215,1MI4A,223,PHE,174.37,55.75,41.18,,,,,,,,,,,,,,,,5.33,,2.57,2.75,,,,,,,,,,,,,,,,,,,,,,122.22,,,, +216,1MI4A,224,VAL,174.99,63.14,,,,,,,,,,20.69,20.69,,,,,9.04,4.43,2.13,,,,,,,,,,,,,,,0.84,,,0.84,,,,,,124.25,,,, +217,1MI4A,225,VAL,174.15,60.97,33.35,,,,,,,,,19.57,19.57,,,,,9.36,4.15,2.29,,,,,,,,,,,,,,,0.75,,,0.69,,,,,,130.71,,,, +218,1MI4A,226,LYS,177.18,,31.68,28.21,,,41.98,,,,24.24,,,,,,,8.12,4.38,,1.72,1.83,,,,,,,,,,,,,,,,1.56,1.56,,,,,126.84,,,, +219,1MI4A,227,GLY,175.91,44.21,,,,,,,,,,,,,,,,8.97,2.55,,,,,,,,,,,,,,,,,,,,,,,,,110.75,,,, +220,1MI4A,228,GLY,,46.33,,,,,,,,,,,,,,,,8.77,2.3449999999999998,,,,,,,,,,,,,,,,,,,,,,,,,105.38,,,, +221,1MI4A,229,GLN,173.84,55.63,31.41,,,,,,,,35.24,,,,,,,8.58,4.44,,1.99,1.99,,,,,,,,,,,,,,,,,,,,,,118.04,,,, +222,1MI4A,230,SER,173.25,56.76,66.38,,,,,,,,,,,,,,,7.78,4.48,,3.62,3.89,,,,,,,,,,,,,,,,,,,,,,111.16,,,, +223,1MI4A,231,TYR,176.15,58.83,39.38,,,,,,,,,,,,,,,,,,2.45,3.27,,,,,,,,,,,,,,,,,,,,,,121.48,,,, +224,1MI4A,232,GLN,175.17,53.51,32.79,,,,,,,,33.48,,,,,,,,4.89,,2.03,2.39,,,,,,,,,,,,,,,,2.51,2.51,,,,,121.42,,,, +225,1MI4A,233,SER,175.23,55.76,,,,,,,,,,,,,,,,,4.44,,3.86,3.86,,,,,,,,,,,,,,,,,,,,,,118.35,,,, +226,1MI4A,234,PRO,175.94,62.74,31.31,49.04,,,,,,,28.68,,,,,,,,4.74,,2.11,2.37,,3.87,,,3.74,,,,,,,,,,,2.15,2.15,,,,,,,,, +227,1MI4A,235,GLY,,46.48,,,,,,,,,,,,,,,,,2.49,,,,,,,,,,,,,,,,,,,,,,,,,113.88,,,, +228,1MI4A,236,THR,172.96,61.42,70.97,,,,,,,,,,21.46,,,,,7.96,5.27,3.98,,,,,,,,,,,,,,,,,,1.09,,,,,,120.21,,,, +229,1MI4A,237,TYR,171.73,58.13,41.58,,,,,,,,,,,,,,,9.15,6.02,,2.45,2.45,,,,,,,,,,,,,,,,,,,,,,127.08,,,, +230,1MI4A,238,LEU,174.71,54.37,42.35,,25.16,23.55,,,,,,,,,,,,7.53,4.36,,1.11,1.36,0.67,0.87,,,,,,,,,,1.19,,,,,,,,,,131.66,,,, +231,1MI4A,239,VAL,174.59,64.05,31.84,,,,,,,,,22.61,22.61,,,,,8.34,3.56,2.21,,,,,,,,,,,,,,,1.05,,,0.98,,,,,,,,,, +232,1MI4A,240,GLU,181.12,58.15,31.15,,,,,,,,,,,,,,,7.52,4.09,,1.82,1.99,,,,,,,,,,,,,,,,2.13,2.13,,,,,130.54,,,, diff --git a/train_model/test_targets/1MIDA.csv b/train_model/test_targets/1MIDA.csv index b3d0f71..e419928 100644 --- a/train_model/test_targets/1MIDA.csv +++ b/train_model/test_targets/1MIDA.csv @@ -1,92 +1,83 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1MIDA,LEU,1,,,,,, -1MIDA,ASN,2,8.14,5.0,,,, -1MIDA,CYS,3,9.04,4.55,,,, -1MIDA,GLY,4,8.81,,,,, -1MIDA,GLN,5,8.01,4.23,,,, -1MIDA,VAL,6,7.61,3.59,,,, -1MIDA,ASP,7,8.53,4.05,,,, -1MIDA,SER,8,8.29,,,,, -1MIDA,LYS,9,7.97,4.17,,,, -1MIDA,MET,10,7.32,4.69,,,, -1MIDA,LYS,11,7.49,4.08,,,, -1MIDA,PRO,12,,,,,, -1MIDA,CYS,13,8.97,4.84,,,, -1MIDA,LEU,14,8.41,4.11,,,, -1MIDA,THR,15,8.4,4.13,,,, -1MIDA,TYR,16,7.35,4.55,,,, -1MIDA,VAL,17,8.29,3.84,,,, -1MIDA,GLN,18,7.58,4.75,,,, -1MIDA,GLY,19,8.34,,,,, -1MIDA,GLY,20,7.78,,,,, -1MIDA,PRO,21,,,,,, -1MIDA,GLY,22,8.15,,,,, -1MIDA,PRO,23,,,,,, -1MIDA,SER,24,8.93,4.44,,,, -1MIDA,GLY,25,9.05,,,,, -1MIDA,GLU,26,8.56,4.16,,,, -1MIDA,CYS,27,7.99,4.34,,,, -1MIDA,CYS,28,8.17,4.69,,,, -1MIDA,ASN,29,8.81,4.46,,,, -1MIDA,GLY,30,7.98,,,,, -1MIDA,VAL,31,7.98,3.75,,,, -1MIDA,ARG,32,8.46,3.86,,,, -1MIDA,ASP,33,8.45,4.4,,,, -1MIDA,LEU,34,8.11,4.01,,,, -1MIDA,HIS,35,8.72,4.56,,,, -1MIDA,ASN,36,8.45,4.47,,,, -1MIDA,GLN,37,8.14,4.26,,,, -1MIDA,ALA,38,7.48,4.52,,,, -1MIDA,GLN,39,8.43,4.33,,,, -1MIDA,SER,40,8.4,4.74,,,, -1MIDA,SER,41,9.1,4.14,,,, -1MIDA,GLY,42,8.59,,,,, -1MIDA,ASP,43,7.98,4.55,,,, -1MIDA,ARG,44,8.34,3.88,,,, -1MIDA,GLN,45,8.5,3.83,,,, -1MIDA,THR,46,8.33,4.06,,,, -1MIDA,VAL,47,8.33,3.24,,,, -1MIDA,CYS,48,,,,,, -1MIDA,ASN,49,8.59,4.4,,,, -1MIDA,CYS,50,8.96,4.65,,,, -1MIDA,LEU,51,8.76,3.96,,,, -1MIDA,LYS,52,8.17,4.33,,,, -1MIDA,GLY,53,7.81,,,,, -1MIDA,ILE,54,8.47,3.76,,,, -1MIDA,ALA,55,8.53,3.81,,,, -1MIDA,ARG,56,7.59,4.07,,,, -1MIDA,GLY,57,7.69,,,,, -1MIDA,ILE,58,7.1,4.09,,,, -1MIDA,HIS,59,8.72,4.56,,,, -1MIDA,ASN,60,8.75,4.44,,,, -1MIDA,LEU,61,7.36,3.88,,,, -1MIDA,ASN,62,9.12,4.77,,,, -1MIDA,LEU,63,8.54,3.86,,,, -1MIDA,ASN,64,8.29,4.45,,,, -1MIDA,ASN,65,8.51,4.18,,,, -1MIDA,ALA,66,8.18,3.89,,,, -1MIDA,ALA,67,8.0,4.34,,,, -1MIDA,SER,68,7.79,4.59,,,, -1MIDA,ILE,69,7.32,3.73,,,, -1MIDA,PRO,70,,,,,, -1MIDA,SER,71,8.0,4.29,,,, -1MIDA,LYS,72,8.51,4.18,,,, -1MIDA,CYS,73,8.1,4.82,,,, -1MIDA,ASN,74,7.95,4.35,,,, -1MIDA,VAL,75,8.4,4.09,,,, -1MIDA,ASN,76,8.38,4.58,,,, -1MIDA,VAL,77,7.67,4.37,,,, -1MIDA,PRO,78,,,,,, -1MIDA,TYR,79,6.71,4.8,,,, -1MIDA,THR,80,8.21,4.51,,,, -1MIDA,ILE,81,9.02,3.76,,,, -1MIDA,SER,82,7.23,4.63,,,, -1MIDA,PRO,83,,,,,, -1MIDA,ASP,84,8.12,4.9,,,, -1MIDA,ILE,85,6.83,3.91,,,, -1MIDA,ASP,86,8.29,4.85,,,, -1MIDA,CYS,87,8.57,4.48,,,, -1MIDA,SER,88,8.45,4.23,,,, -1MIDA,ARG,89,7.46,4.46,,,, -1MIDA,ILE,90,7.21,4.13,,,, -1MIDA,TYR,91,7.59,4.48,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1MIDA,2,ASN,,,,,,,,,,,,,,,,,,8.14,5.0,,3.21,2.95,,,,,,,,,,,,,,,,,,,,,,,,,, +1,1MIDA,3,CYS,,,,,,,,,,,,,,,,,,9.04,4.55,,2.97,3.25,,,,,,,,,,,,,,,,,,,,,,,,,, +2,1MIDA,4,GLY,,,,,,,,,,,,,,,,,,8.81,3.975,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +3,1MIDA,5,GLN,,,,,,,,,,,,,,,,,,8.01,4.23,,2.37,,,,,,,,,,,,,,,,,,,,,,,,,,, +4,1MIDA,6,VAL,,,,,,,,,,,,,,,,,,7.61,3.59,2.27,,,,,,,,,,,,,,,,,,,,,,,,,,,, +5,1MIDA,7,ASP,,,,,,,,,,,,,,,,,,8.53,4.05,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +6,1MIDA,8,SER,,,,,,,,,,,,,,,,,,8.29,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +7,1MIDA,9,LYS,,,,,,,,,,,,,,,,,,7.97,4.17,,1.97,,,,,,,,,,,,,,,,,,,,,,,,,,, +8,1MIDA,10,MET,,,,,,,,,,,,,,,,,,7.32,4.69,,1.96,2.04,,,,,,,,,,,,,,,,,,,,,,,,,, +9,1MIDA,11,LYS,,,,,,,,,,,,,,,,,,7.49,4.08,,1.98,,,,,,,,,,,,,,,,,,,,,,,,,,, +10,1MIDA,13,CYS,,,,,,,,,,,,,,,,,,8.97,4.84,,3.35,3.24,,,,,,,,,,,,,,,,,,,,,,,,,, +11,1MIDA,14,LEU,,,,,,,,,,,,,,,,,,8.41,4.11,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +12,1MIDA,15,THR,,,,,,,,,,,,,,,,,,8.4,4.13,4.29,,,,,,,,,,,,,,,,,,1.43,,,,,,,,,, +13,1MIDA,16,TYR,,,,,,,,,,,,,,,,,,7.35,4.55,,3.06,3.52,,,,,,,,,,,,,,,,,,,,,,,,,, +14,1MIDA,17,VAL,,,,,,,,,,,,,,,,,,8.29,3.84,2.46,,,,,,,,,,,,,,,,,,,,,,,,,,,, +15,1MIDA,18,GLN,,,,,,,,,,,,,,,,,,7.58,4.75,,2.13,,,,,,,,,,,,,,,,,,,,,,,,,,, +16,1MIDA,19,GLY,,,,,,,,,,,,,,,,,,8.34,4.095,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +17,1MIDA,20,GLY,,,,,,,,,,,,,,,,,,7.78,4.035,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +18,1MIDA,22,GLY,,,,,,,,,,,,,,,,,,8.15,3.685,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +19,1MIDA,24,SER,,,,,,,,,,,,,,,,,,8.93,4.44,,4.15,,,,,,,,,,,,,,,,,,,,,,,,,,, +20,1MIDA,25,GLY,,,,,,,,,,,,,,,,,,9.05,3.88,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +21,1MIDA,26,GLU,,,,,,,,,,,,,,,,,,8.56,4.16,,2.01,2.07,,,,,,,,,,,,,,,,,,,,,,,,,, +22,1MIDA,27,CYS,,,,,,,,,,,,,,,,,,7.99,4.34,,3.32,2.89,,,,,,,,,,,,,,,,,,,,,,,,,, +23,1MIDA,28,CYS,,,,,,,,,,,,,,,,,,8.17,4.69,,2.83,3.03,,,,,,,,,,,,,,,,,,,,,,,,,, +24,1MIDA,29,ASN,,,,,,,,,,,,,,,,,,8.81,4.46,,2.94,2.9,,,,,,,,,,,,,,,,,,,,,,,,,, +25,1MIDA,30,GLY,,,,,,,,,,,,,,,,,,7.98,4.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +26,1MIDA,31,VAL,,,,,,,,,,,,,,,,,,7.98,3.75,2.13,,,,,,,,,,,,,,,,,,,,,,,,,,,, +27,1MIDA,32,ARG,,,,,,,,,,,,,,,,,,8.46,3.86,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +28,1MIDA,33,ASP,,,,,,,,,,,,,,,,,,8.45,4.4,,3.01,2.76,,,,,,,,,,,,,,,,,,,,,,,,,, +29,1MIDA,34,LEU,,,,,,,,,,,,,,,,,,8.11,4.01,,1.62,,,,,,,,,,,,,,,,,,,,,,,,,,, +30,1MIDA,36,ASN,,,,,,,,,,,,,,,,,,8.45,4.47,,2.93,3.05,,,,,,,,,,,,,,,,,,,,,,,,,, +31,1MIDA,37,GLN,,,,,,,,,,,,,,,,,,8.14,4.26,,2.1,2.17,,,,,,,,,,,,,,,,,,,,,,,,,, +32,1MIDA,38,ALA,,,,,,,,,,,,,,,,,,7.48,4.52,1.24,,,,,,,,,,,,,,,,,,,,,,,,,,,, +33,1MIDA,39,GLN,,,,,,,,,,,,,,,,,,8.43,4.33,,2.27,,,,,,,,,,,,,,,,,,,,,,,,,,, +34,1MIDA,40,SER,,,,,,,,,,,,,,,,,,8.4,4.74,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +35,1MIDA,41,SER,,,,,,,,,,,,,,,,,,9.1,4.14,,3.96,3.99,,,,,,,,,,,,,,,,,,,,,,,,,, +36,1MIDA,42,GLY,,,,,,,,,,,,,,,,,,8.59,3.915,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +37,1MIDA,43,ASP,,,,,,,,,,,,,,,,,,7.98,4.55,,2.52,2.79,,,,,,,,,,,,,,,,,,,,,,,,,, +38,1MIDA,44,ARG,,,,,,,,,,,,,,,,,,8.34,3.88,,1.8,1.99,,,,,,,,,,,,,,,,,,,,,,,,,, +39,1MIDA,45,GLN,,,,,,,,,,,,,,,,,,8.5,3.83,,2.18,2.13,,,,,,,,,,,,,,,,,,,,,,,,,, +40,1MIDA,46,THR,,,,,,,,,,,,,,,,,,8.33,4.06,4.43,,,,,,,,,,,,,,,,,,,,,,,,,,,, +41,1MIDA,47,VAL,,,,,,,,,,,,,,,,,,8.33,3.24,2.14,,,,,,,,,,,,,,,,,,,,,,,,,,,, +42,1MIDA,49,ASN,,,,,,,,,,,,,,,,,,8.59,4.4,,2.72,2.87,,,,,,,,,,,,,,,,,,,,,,,,,, +43,1MIDA,50,CYS,,,,,,,,,,,,,,,,,,8.96,4.65,,3.12,,,,,,,,,,,,,,,,,,,,,,,,,,, +44,1MIDA,51,LEU,,,,,,,,,,,,,,,,,,8.76,3.96,,2.23,,,,,,,,,,,,,,,,,,,,,,,,,,, +45,1MIDA,52,LYS,,,,,,,,,,,,,,,,,,8.17,4.33,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +46,1MIDA,53,GLY,,,,,,,,,,,,,,,,,,7.81,3.935,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +47,1MIDA,54,ILE,,,,,,,,,,,,,,,,,,8.47,3.76,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +48,1MIDA,55,ALA,,,,,,,,,,,,,,,,,,8.53,3.81,1.29,,,,,,,,,,,,,,,,,,,,,,,,,,,, +49,1MIDA,56,ARG,,,,,,,,,,,,,,,,,,7.59,4.07,,1.96,,,,,,,,,,,,,,,,,,,,,,,,,,, +50,1MIDA,57,GLY,,,,,,,,,,,,,,,,,,7.69,3.96,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +51,1MIDA,58,ILE,,,,,,,,,,,,,,,,,,7.1,4.09,1.86,,,,,,,,,,,,,,,,,,,,,,,,,,,, +52,1MIDA,59,HIS,,,,,,,,,,,,,,,,,,8.72,4.56,,3.22,,,,,,,,,,,,,,,,,,,,,,,,,,, +53,1MIDA,60,ASN,,,,,,,,,,,,,,,,,,8.75,4.44,,2.81,2.92,,,,,,,,,,,,,,,,,,,,,,,,,, +54,1MIDA,61,LEU,,,,,,,,,,,,,,,,,,7.36,3.88,,1.71,,,,,,,,,,,,,,,,,,,,,,,,,,, +55,1MIDA,62,ASN,,,,,,,,,,,,,,,,,,9.12,4.77,,2.41,2.69,,,,,,,,,,,,,,,,,,,,,,,,,, +56,1MIDA,63,LEU,,,,,,,,,,,,,,,,,,8.54,3.86,,1.61,,,,,,,,,,,,,,,,,,,,,,,,,,, +57,1MIDA,64,ASN,,,,,,,,,,,,,,,,,,8.29,4.45,,2.87,,,,,,,,,,,,,,,,,,,,,,,,,,, +58,1MIDA,65,ASN,,,,,,,,,,,,,,,,,,8.51,4.18,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +59,1MIDA,66,ALA,,,,,,,,,,,,,,,,,,8.18,3.89,1.38,,,,,,,,,,,,,,,,,,,,,,,,,,,, +60,1MIDA,67,ALA,,,,,,,,,,,,,,,,,,8.0,4.34,1.6,,,,,,,,,,,,,,,,,,,,,,,,,,,, +61,1MIDA,68,SER,,,,,,,,,,,,,,,,,,7.79,4.59,,4.1,4.32,,,,,,,,,,,,,,,,,,,,,,,,,, +62,1MIDA,69,ILE,,,,,,,,,,,,,,,,,,7.32,3.73,2.05,,,,,,,,,,,,,,,,,,,,,,,,,,,, +63,1MIDA,71,SER,,,,,,,,,,,,,,,,,,8.0,4.29,,3.99,,,,,,,,,,,,,,,,,,,,,,,,,,, +64,1MIDA,72,LYS,,,,,,,,,,,,,,,,,,8.51,4.18,,1.64,1.85,,,,,,,,,,,,,,,,,,,,,,,,,, +65,1MIDA,73,CYS,,,,,,,,,,,,,,,,,,8.1,4.82,,3.01,2.66,,,,,,,,,,,,,,,,,,,,,,,,,, +66,1MIDA,74,ASN,,,,,,,,,,,,,,,,,,7.95,4.35,,2.71,3.16,,,,,,,,,,,,,,,,,,,,,,,,,, +67,1MIDA,75,VAL,,,,,,,,,,,,,,,,,,8.4,4.09,1.46,,,,,,,,,,,,,,,,,,,,,,,,,,,, +68,1MIDA,76,ASN,,,,,,,,,,,,,,,,,,8.38,4.58,,2.58,2.71,,,,,,,,,,,,,,,,,,,,,,,,,, +69,1MIDA,77,VAL,,,,,,,,,,,,,,,,,,7.67,4.37,1.58,,,,,,,,,,,,,,,,,,,,,,,,,,,, +70,1MIDA,79,TYR,,,,,,,,,,,,,,,,,,6.71,4.8,,2.97,3.02,,,,,,,,,,,,,,,,,,,,,,,,,, +71,1MIDA,80,THR,,,,,,,,,,,,,,,,,,8.21,4.51,4.05,,,,,,,,,,,,,,,,,,,,,,,,,,,, +72,1MIDA,81,ILE,,,,,,,,,,,,,,,,,,9.02,3.76,1.87,,,,,,,,,,,,,,,,,,,,,,,,,,,, +73,1MIDA,82,SER,,,,,,,,,,,,,,,,,,7.23,4.63,,3.67,4.09,,,,,,,,,,,,,,,,,,,,,,,,,, +74,1MIDA,84,ASP,,,,,,,,,,,,,,,,,,8.12,4.9,,2.84,2.44,,,,,,,,,,,,,,,,,,,,,,,,,, +75,1MIDA,85,ILE,,,,,,,,,,,,,,,,,,6.83,3.91,1.73,,,,,,,,,,,,,,,,,,,,,,,,,,,, +76,1MIDA,86,ASP,,,,,,,,,,,,,,,,,,8.29,4.85,,2.64,2.93,,,,,,,,,,,,,,,,,,,,,,,,,, +77,1MIDA,87,CYS,,,,,,,,,,,,,,,,,,8.57,4.48,,3.11,2.85,,,,,,,,,,,,,,,,,,,,,,,,,, +78,1MIDA,88,SER,,,,,,,,,,,,,,,,,,8.45,4.23,,4.0,,,,,,,,,,,,,,,,,,,,,,,,,,, +79,1MIDA,89,ARG,,,,,,,,,,,,,,,,,,7.46,4.46,,2.06,1.56,,,,,,,,,,,,,,,,,,,,,,,,,, +80,1MIDA,90,ILE,,,,,,,,,,,,,,,,,,7.21,4.13,1.99,,,,,,,,,,,,,,,,,,,,,,,,,,,, +81,1MIDA,91,TYR,,,,,,,,,,,,,,,,,,7.59,4.48,,2.9,3.15,,,,,,,,,,,,,,,,,,,,,,,,,, diff --git a/train_model/test_targets/1MOLB.csv b/train_model/test_targets/1MOLB.csv index e80d2a3..c122f4e 100644 --- a/train_model/test_targets/1MOLB.csv +++ b/train_model/test_targets/1MOLB.csv @@ -1,95 +1,90 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1MOLB,GLY,1,,,,,, -1MOLB,GLU,2,8.15,4.31,,,, -1MOLB,TRP,3,8.2,4.96,,,, -1MOLB,GLU,4,9.46,4.79,,,, -1MOLB,ILE,5,8.74,4.86,,,, -1MOLB,ILE,6,,,,,, -1MOLB,ASP,7,,,,,, -1MOLB,ILE,8,,,,,, -1MOLB,GLY,9,8.22,,,,, -1MOLB,PRO,10,,4.35,,,, -1MOLB,PHE,11,,,,,, -1MOLB,THR,12,,,,,, -1MOLB,GLN,13,,,,,, -1MOLB,ASN,14,7.94,4.29,,,, -1MOLB,LEU,15,7.34,3.8,,,, -1MOLB,GLY,16,7.95,,,,, -1MOLB,LYS,17,7.53,3.04,,,, -1MOLB,PHE,18,7.63,4.29,,,, -1MOLB,ALA,19,8.15,3.64,,,, -1MOLB,VAL,20,7.8,3.06,,,, -1MOLB,ASP,21,,4.03,,,, -1MOLB,GLU,22,8.28,3.71,,,, -1MOLB,GLU,23,8.4,3.89,,,, -1MOLB,ASN,24,8.78,4.6,,,, -1MOLB,LYS,25,7.18,4.03,,,, -1MOLB,ILE,26,7.26,3.88,,,, -1MOLB,GLY,27,8.22,,,,, -1MOLB,GLN,28,7.17,4.03,,,, -1MOLB,TYR,29,8.7,4.73,,,, -1MOLB,GLY,30,7.3,,,,, -1MOLB,ARG,31,8.47,4.23,,,, -1MOLB,LEU,32,9.56,4.82,,,, -1MOLB,THR,33,8.45,4.47,,,, -1MOLB,PHE,34,9.43,4.06,,,, -1MOLB,ASN,35,8.4,4.7,,,, -1MOLB,LYS,36,7.17,4.79,,,, -1MOLB,VAL,37,9.05,5.11,,,, -1MOLB,ILE,38,,,,,, -1MOLB,ARG,39,,,,,, -1MOLB,PRO,40,,,,,, -1MOLB,CYS,41,9.08,5.06,,,, -1MOLB,MET,42,8.24,5.79,,,, -1MOLB,LYS,43,9.76,5.52,,,, -1MOLB,LYS,44,9.41,4.71,,,, -1MOLB,THR,45,8.64,4.37,,,, -1MOLB,ILE,46,8.56,4.02,,,, -1MOLB,TYR,47,8.88,4.78,,,, -1MOLB,GLU,48,9.17,4.43,,,, -1MOLB,ASN,49,8.51,4.5,,,, -1MOLB,GLU,50,8.77,3.82,,,, -1MOLB,ARG,51,8.28,4.35,,,, -1MOLB,GLU,52,8.03,4.5,,,, -1MOLB,ILE,53,8.31,3.38,,,, -1MOLB,LYS,54,9.1,4.37,,,, -1MOLB,GLY,55,7.57,,,,, -1MOLB,TYR,56,9.03,5.62,,,, -1MOLB,GLU,57,8.94,5.31,,,, -1MOLB,TYR,58,9.61,5.94,,,, -1MOLB,GLN,59,9.2,5.3,,,, -1MOLB,LEU,60,9.36,5.31,,,, -1MOLB,TYR,61,10.06,4.95,,,, -1MOLB,VAL,62,9.21,4.79,,,, -1MOLB,TYR,63,9.5,5.57,,,, -1MOLB,ALA,64,9.92,5.1,,,, -1MOLB,SER,65,9.43,4.17,,,, -1MOLB,ASP,66,9.17,4.07,,,, -1MOLB,LYS,67,8.24,4.58,,,, -1MOLB,LEU,68,8.1,4.32,,,, -1MOLB,PHE,69,9.05,4.83,,,, -1MOLB,ARG,70,,,,,, -1MOLB,ALA,71,8.61,5.34,,,, -1MOLB,ASP,72,8.66,6.27,,,, -1MOLB,ILE,73,9.25,5.27,,,, -1MOLB,SER,74,9.51,5.56,,,, -1MOLB,GLU,75,8.99,5.23,,,, -1MOLB,ASP,76,8.68,4.82,,,, -1MOLB,TYR,77,8.6,4.13,,,, -1MOLB,LYS,78,8.51,3.91,,,, -1MOLB,THR,79,8.19,4.36,,,, -1MOLB,ARG,80,7.7,4.2,,,, -1MOLB,GLY,81,8.31,,,,, -1MOLB,ARG,82,8.46,5.6,,,, -1MOLB,LYS,83,8.62,4.84,,,, -1MOLB,LEU,84,9.49,4.69,,,, -1MOLB,LEU,85,9.28,4.46,,,, -1MOLB,ARG,86,7.58,4.63,,,, -1MOLB,PHE,87,8.73,5.08,,,, -1MOLB,ASN,88,8.9,5.57,,,, -1MOLB,GLY,89,8.23,,,,, -1MOLB,PRO,90,,4.45,,,, -1MOLB,VAL,91,8.14,4.28,,,, -1MOLB,PRO,92,,,,,, -1MOLB,PRO,93,,,,,, -1MOLB,PRO,94,,,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1MOLB,2,GLU,,,,,,,,,,,,,,,,,,8.15,4.31,,2.1,2.1,,,,,,,,,,,,,,,,2.07,2.07,,,,,,,,, +1,1MOLB,3,TRP,,,,,,,,,,,,,,,,,,8.2,4.96,,3.08,3.08,7.27,,,,,,,,7.39,,,,,,,,,7.12,,7.66,7.27,,,,, +2,1MOLB,4,GLU,,,,,,,,,,,,,,,,,,9.46,4.79,,2.1,2.1,,,,,,,,,,,,,,,,2.28,2.28,,,,,,,,, +3,1MOLB,5,ILE,,,,,,,,,,,,,,,,,,8.74,4.86,1.89,,,1.03,,,,,,,,,,,,,1.28,1.28,,,,,,,,,,, +4,1MOLB,6,ILE,,,,,,,,,,,,,,,,,,8.69,4.85,1.98,,,2.96,,,,,,,,,,,,,1.45,1.45,,,,,,,,,,, +5,1MOLB,7,GLU,,,,,,,,,,,,,,,,,,8.42,4.26,,2.06,2.06,,,,,,,,,,,,,,,,2.43,2.43,,,,,,,,, +6,1MOLB,8,ILE,,,,,,,,,,,,,,,,,,8.41,4.46,2.02,,,0.95,,,,,,,,,,,,,1.48,1.48,1.19,,,,,,,,,, +7,1MOLB,9,GLY,,,,,,,,,,,,,,,,,,8.22,4.38,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +8,1MOLB,10,PRO,,,,,,,,,,,,,,,,,,,4.35,,2.08,2.08,,3.0,,,3.0,,,,,,,,,,,1.42,1.42,,,,,,,,, +9,1MOLB,11,PHE,,,,,,,,,,,,,,,,,,8.55,4.29,,2.78,2.78,6.92,6.92,,,,,7.32,7.32,,,,,,,,,,,7.27,,,,,,, +10,1MOLB,12,TYR,,,,,,,,,,,,,,,,,,7.94,3.79,,4.3,4.3,,,,,,,,,,,,,,,,,,,,,,,,,, +11,1MOLB,13,GLN,,,,,,,,,,,,,,,,,,8.54,4.36,,2.22,2.22,,,,,,,,,,,,,,,,2.6,2.6,,,,,,,,, +12,1MOLB,14,ASN,,,,,,,,,,,,,,,,,,7.94,4.29,,2.82,,,,,,,,,,,,,,,,,,,,,,,,,,, +13,1MOLB,15,LEU,,,,,,,,,,,,,,,,,,7.34,3.8,,1.78,1.78,1.01,0.96,,,,,,,,,,1.54,,,,,,,,,,,,,, +14,1MOLB,16,GLY,,,,,,,,,,,,,,,,,,7.95,3.47,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +15,1MOLB,17,LYS,,,,,,,,,,,,,,,,,,7.53,3.04,,1.6,1.6,,1.23,,,1.23,,,2.07,2.07,,,,,,,0.96,0.96,,,,,,,,, +16,1MOLB,18,PHE,,,,,,,,,,,,,,,,,,7.63,4.29,,3.21,,,,,,,,,,,,,,,,,,,,,,,,,,, +17,1MOLB,19,ALA,,,,,,,,,,,,,,,,,,8.15,3.64,1.58,,,,,,,,,,,,,,,,,,,,,,,,,,,, +18,1MOLB,20,VAL,,,,,,,,,,,,,,,,,,7.8,3.06,2.09,,,,,,,,,,,,,,,1.15,,,0.78,,,,,,,,,, +19,1MOLB,21,ASP,,,,,,,,,,,,,,,,,,,4.03,,3.43,,,,,,,,,,,,,,,,,,,,,,,,,,, +20,1MOLB,22,GLU,,,,,,,,,,,,,,,,,,8.28,3.71,,1.65,1.65,,,,,,,,,,,,,,,,1.15,0.78,,,,,,,,, +21,1MOLB,23,GLU,,,,,,,,,,,,,,,,,,8.4,3.89,,,,,,,,,,,,,,,,,,,1.15,0.78,,,,,,,,, +22,1MOLB,24,ASN,,,,,,,,,,,,,,,,,,8.78,4.6,,2.67,2.91,,,,,,,,,,,,,,,,,,,,,,,,,, +23,1MOLB,25,LYS,,,,,,,,,,,,,,,,,,7.18,4.03,,1.9,1.9,,1.23,,,1.23,,,2.07,2.07,,,,,,,0.96,0.96,,,,,,,,, +24,1MOLB,26,ILE,,,,,,,,,,,,,,,,,,7.26,3.88,1.97,,,0.98,,,,,,,,,,,,,1.58,1.58,1.17,,,,,,,,,, +25,1MOLB,27,GLY,,,,,,,,,,,,,,,,,,8.22,3.9299999999999997,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +26,1MOLB,28,GLN,,,,,,,,,,,,,,,,,,7.17,4.03,,1.92,1.92,,,,,,,,,,,,,,,,2.11,2.11,,,,,,,,, +27,1MOLB,29,TYR,,,,,,,,,,,,,,,,,,8.7,4.73,,2.42,3.41,,,,,,,,,,,,,,,,,,,,,,,,,, +28,1MOLB,30,GLY,,,,,,,,,,,,,,,,,,7.3,7.31,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +29,1MOLB,31,ARG,,,,,,,,,,,,,,,,,,8.47,4.23,,1.68,1.68,,3.14,,,3.14,,,,,,,,,,,1.47,1.47,,,,,,,,, +30,1MOLB,32,LEU,,,,,,,,,,,,,,,,,,9.56,4.82,,1.7,1.7,0.98,0.98,,,,,,,,,,1.57,,,,,,,,,,,,,, +31,1MOLB,33,THR,,,,,,,,,,,,,,,,,,8.45,4.47,3.98,,,,,,,,,,,,,,,,,,1.2,,,,,,,,,, +32,1MOLB,34,PHE,,,,,,,,,,,,,,,,,,9.43,4.06,,,,7.03,7.03,,,,,7.67,7.67,,,,,,,,,,,7.2,,,,,,, +33,1MOLB,35,ASN,,,,,,,,,,,,,,,,,,8.4,4.7,,2.55,2.78,,,,,,,,,,,,,,,,,,,,,,,,,, +34,1MOLB,36,LYS,,,,,,,,,,,,,,,,,,7.17,4.79,,1.65,1.65,,1.38,,,1.38,,,3.23,3.23,,,,,,,1.03,1.03,,,,,,,,, +35,1MOLB,37,VAL,,,,,,,,,,,,,,,,,,9.05,5.11,2.05,,,,,,,,,,,,,,,1.15,,,0.78,,,,,,,,,, +36,1MOLB,38,ILE,,,,,,,,,,,,,,,,,,7.82,4.86,2.09,,,1.0,,,,,,,,,,,,,1.39,1.39,,,,,,,,,,, +37,1MOLB,39,LYS,,,,,,,,,,,,,,,,,,8.58,4.03,,1.4,1.4,,1.15,,,1.15,,,2.33,2.33,,,,,,,0.75,0.75,,,,,,,,, +38,1MOLB,40,PRO,,,,,,,,,,,,,,,,,,,4.35,,2.09,2.09,,3.39,,,3.39,,,,,,,,,,,1.85,1.85,,,,,,,,, +39,1MOLB,41,CYS,,,,,,,,,,,,,,,,,,9.08,5.06,,2.93,3.02,,,,,,,,,,,,,,,,,,,,,,,,,, +40,1MOLB,42,MET,,,,,,,,,,,,,,,,,,8.24,5.79,,1.94,1.94,,,,,,,,,,,,,,,,2.53,2.53,,,,,,,,, +41,1MOLB,43,LYS,,,,,,,,,,,,,,,,,,9.76,5.52,,1.8,1.63,,1.38,,,1.38,,,3.1,3.1,,,,,,,1.0,1.0,,,,,,,,, +42,1MOLB,44,LYS,,,,,,,,,,,,,,,,,,9.41,4.71,,1.77,1.67,,1.38,,,1.38,,,2.54,2.54,,,,,,,0.72,0.72,,,,,,,,, +43,1MOLB,45,THR,,,,,,,,,,,,,,,,,,8.64,4.37,3.83,,,,,,,,,,,,,,,,,,0.55,,,,,,,,,, +44,1MOLB,46,ILE,,,,,,,,,,,,,,,,,,8.56,4.02,1.41,,,0.74,,,,,,,,,,,,,1.15,1.15,0.97,,,,,,,,,, +45,1MOLB,47,TYR,,,,,,,,,,,,,,,,,,8.88,4.78,,2.59,2.96,6.56,6.56,,,,,6.84,6.84,,,,,,,,,,,,,,,,,, +46,1MOLB,48,GLU,,,,,,,,,,,,,,,,,,9.17,4.43,,1.83,1.83,,,,,,,,,,,,,,,,2.14,2.14,,,,,,,,, +47,1MOLB,49,ASN,,,,,,,,,,,,,,,,,,8.51,4.5,,2.94,3.07,,,,,,,,,,,,,,,,,,,,,,,,,, +48,1MOLB,50,GLU,,,,,,,,,,,,,,,,,,8.77,3.82,,2.09,2.09,,,,,,,,,,,,,,,,2.2,2.2,,,,,,,,, +49,1MOLB,51,ARG,,,,,,,,,,,,,,,,,,8.28,4.35,,1.78,1.78,,3.14,,,3.14,,,,,,,,,,,1.53,1.53,,,,,,,,, +50,1MOLB,52,GLU,,,,,,,,,,,,,,,,,,8.03,4.5,,1.92,1.92,,,,,,,,,,,,,,,,2.14,2.28,,,,,,,,, +51,1MOLB,53,ILE,,,,,,,,,,,,,,,,,,8.31,3.38,0.5,,,0.05,,,,,,,,,,,,,0.25,0.25,,,,,,,,,,, +52,1MOLB,54,LYS,,,,,,,,,,,,,,,,,,9.1,4.37,,1.36,1.45,,0.82,,,0.82,,,2.92,2.92,,,,,,,0.53,0.53,,,,,,,,, +53,1MOLB,55,GLY,,,,,,,,,,,,,,,,,,7.57,4.025,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +54,1MOLB,56,TYR,,,,,,,,,,,,,,,,,,9.03,5.62,,2.33,2.55,7.0,7.0,,,,,6.8,6.8,,,,,,,,,,,,,,,,,, +55,1MOLB,57,GLU,,,,,,,,,,,,,,,,,,8.94,5.31,,1.96,1.96,,,,,,,,,,,,,,,,2.16,2.16,,,,,,,,, +56,1MOLB,58,TYR,,,,,,,,,,,,,,,,,,9.61,5.94,,2.69,2.85,6.88,6.88,,,,,6.7,6.7,,,,,,,,,,,,,,,,,, +57,1MOLB,59,GLN,,,,,,,,,,,,,,,,,,9.2,5.3,,1.86,1.86,,,,,,,,,,,,,,,,2.14,2.14,,,,,,,,, +58,1MOLB,60,LEU,,,,,,,,,,,,,,,,,,9.36,5.31,,1.68,1.68,0.85,0.85,,,,,,,,,,1.51,,,,,,,,,,,,,, +59,1MOLB,61,TYR,,,,,,,,,,,,,,,,,,10.06,4.95,,2.87,,,,,,,,,,,,,,,,,,,,,,,,,,, +60,1MOLB,62,VAL,,,,,,,,,,,,,,,,,,9.21,4.79,,,,,,,,,,,,,,,,0.99,,,0.99,,,,,,,,,, +61,1MOLB,63,TYR,,,,,,,,,,,,,,,,,,9.5,5.57,,2.77,3.17,7.17,7.17,,,,,7.08,7.08,,,,,,,,,,,,,,,,,, +62,1MOLB,64,ALA,,,,,,,,,,,,,,,,,,9.92,5.1,1.37,,,,,,,,,,,,,,,,,,,,,,,,,,,, +63,1MOLB,65,SER,,,,,,,,,,,,,,,,,,9.43,4.17,,3.11,,,,,,,,,,,,,,,,,,,,,,,,,,, +64,1MOLB,66,ASP,,,,,,,,,,,,,,,,,,9.17,4.07,,2.93,,,,,,,,,,,,,,,,,,,,,,,,,,, +65,1MOLB,67,LYS,,,,,,,,,,,,,,,,,,8.24,4.58,,1.9,1.9,,1.14,,,1.14,,,3.07,3.07,,,,,,,1.41,1.49,,,,,,,,, +66,1MOLB,68,LEU,,,,,,,,,,,,,,,,,,8.1,4.32,,1.95,1.95,0.63,0.63,,,,,,,,,,1.42,,,,,,,,,,,,,, +67,1MOLB,69,PHE,,,,,,,,,,,,,,,,,,9.05,4.83,,1.76,2.06,6.98,6.98,,,,,7.63,7.63,,,,,,,,,,,7.19,,,,,,, +68,1MOLB,71,ALA,,,,,,,,,,,,,,,,,,8.61,5.34,1.16,,,,,,,,,,,,,,,,,,,,,,,,,,,, +69,1MOLB,72,ASP,,,,,,,,,,,,,,,,,,8.66,6.27,,2.6,2.8,,,,,,,,,,,,,,,,,,,,,,,,,, +70,1MOLB,73,ILE,,,,,,,,,,,,,,,,,,9.25,5.27,1.87,,,1.04,,,,,,,,,,,,,1.32,1.32,,,,,,,,,,, +71,1MOLB,74,SER,,,,,,,,,,,,,,,,,,9.51,5.56,,4.18,,,,,,,,,,,,,,,,,,,,,,,,,,, +72,1MOLB,75,GLU,,,,,,,,,,,,,,,,,,8.99,5.23,,2.07,2.07,,,,,,,,,,,,,,,,2.29,2.29,,,,,,,,, +73,1MOLB,76,ASP,,,,,,,,,,,,,,,,,,8.68,4.82,,2.73,,,,,,,,,,,,,,,,,,,,,,,,,,, +74,1MOLB,77,TYR,,,,,,,,,,,,,,,,,,8.6,4.13,,,,6.85,6.85,,,,,6.57,6.57,,,,,,,,,,,,,,,,,, +75,1MOLB,78,LYS,,,,,,,,,,,,,,,,,,8.51,3.91,,1.91,2.06,,1.5,,,1.5,,,3.11,3.11,,,,,,,1.78,1.78,,,,,,,,, +76,1MOLB,79,THR,,,,,,,,,,,,,,,,,,8.19,4.36,3.89,,,,,,,,,,,,,,,,,,1.03,,,,,,,,,, +77,1MOLB,80,ARG,,,,,,,,,,,,,,,,,,7.7,4.2,,2.07,2.15,,3.21,,,3.21,,,,,,,,,,,1.55,1.55,,,,,,,,, +78,1MOLB,81,GLY,,,,,,,,,,,,,,,,,,8.31,3.8,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +79,1MOLB,82,ARG,,,,,,,,,,,,,,,,,,8.46,5.6,,1.66,1.66,,3.0,,,3.0,,,,,,,,,,,1.55,1.55,,,,,,,,, +80,1MOLB,83,LYS,,,,,,,,,,,,,,,,,,8.62,4.84,,1.69,1.79,,1.34,,,1.34,,,2.99,2.99,,,,,,,1.41,1.41,,,,,,,,, +81,1MOLB,84,LEU,,,,,,,,,,,,,,,,,,9.49,4.69,,2.11,2.11,0.86,0.86,,,,,,,,,,,,,,,,,,,,,,,, +82,1MOLB,85,LEU,,,,,,,,,,,,,,,,,,9.28,4.46,,1.76,1.76,0.89,0.89,,,,,,,,,,1.52,,,,,,,,,,,,,, +83,1MOLB,86,ARG,,,,,,,,,,,,,,,,,,7.58,4.63,,1.81,2.02,,3.19,,,3.19,,,,,,,,,,,1.57,1.57,,,,,,,,, +84,1MOLB,87,PHE,,,,,,,,,,,,,,,,,,8.73,5.08,,3.42,3.42,5.87,5.87,,,,,6.77,6.77,,,,,,,,,,,6.1,,,,,,, +85,1MOLB,88,ASN,,,,,,,,,,,,,,,,,,8.9,5.57,,2.64,2.73,,,,,,,,,,,,,,,,,,,,,,,,,, +86,1MOLB,89,GLY,,,,,,,,,,,,,,,,,,8.23,3.96,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +87,1MOLB,90,PRO,,,,,,,,,,,,,,,,,,,4.45,,2.1,2.1,,3.58,,,3.58,,,,,,,,,,,0.91,0.91,,,,,,,,, +88,1MOLB,91,VAL,,,,,,,,,,,,,,,,,,8.14,4.28,,,,,,,,,,,,,,,,,,,,,,,,,,,,, diff --git a/train_model/test_targets/1MR3F.csv b/train_model/test_targets/1MR3F.csv index ee3559d..05987e9 100644 --- a/train_model/test_targets/1MR3F.csv +++ b/train_model/test_targets/1MR3F.csv @@ -1,178 +1,172 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1MR3F,ALA,5,,,,,, -1MR3F,SER,6,8.16,,,,, -1MR3F,LYS,7,,,,,, -1MR3F,LEU,8,,,,,, -1MR3F,PHE,9,,,,,, -1MR3F,SER,10,8.16,,,,, -1MR3F,ASN,11,,,,54.24,38.06, -1MR3F,LEU,12,7.76,,,55.74,42.63,120.55 -1MR3F,PHE,13,8.32,,,58.71,,120.51 -1MR3F,GLY,14,8.06,,,46.12,, -1MR3F,ASN,15,,,,53.45,39.06, -1MR3F,LYS,16,7.93,,,56.26,33.63,120.88 -1MR3F,GLU,17,8.55,,,,,124.49 -1MR3F,MET,18,8.24,,,,, -1MR3F,ARG,19,,,,55.2,, -1MR3F,ILE,20,8.57,,,58.96,,125.2 -1MR3F,LEU,21,8.2,,,,,128.85 -1MR3F,MET,22,9.08,,,,36.24,126.28 -1MR3F,VAL,23,8.44,,,57.92,,115.27 -1MR3F,GLY,24,6.42,,,43.32,,102.94 -1MR3F,LEU,25,10.13,,,55.89,40.99,124.66 -1MR3F,ASP,26,8.97,,,55.57,,120.21 -1MR3F,GLY,27,11.08,,,45.32,,115.1 -1MR3F,ALA,28,7.44,,,55.53,,123.17 -1MR3F,GLY,29,8.72,,,45.73,,103.09 -1MR3F,LYS,30,9.85,,,,,123.15 -1MR3F,THR,31,9.05,,,,,122.26 -1MR3F,THR,32,8.79,,,68.43,,119.21 -1MR3F,VAL,33,8.12,,,67.75,,121.54 -1MR3F,LEU,34,7.91,,,58.15,, -1MR3F,TYR,35,,,,62.02,, -1MR3F,LYS,36,8.16,,,56.52,31.71,121.82 -1MR3F,LEU,37,7.54,,,56.58,41.59,115.23 -1MR3F,LYS,38,7.26,,,56.99,30.14,111.71 -1MR3F,LEU,39,8.08,,,55.3,,117.69 -1MR3F,GLY,40,7.14,,,44.54,,103.76 -1MR3F,GLU,41,8.44,,,56.27,30.29,121.0 -1MR3F,VAL,42,8.24,,,62.37,31.62,124.63 -1MR3F,ILE,43,9.06,,,59.58,38.66,132.05 -1MR3F,THR,44,8.86,,,62.29,,125.24 -1MR3F,THR,45,9.33,,,,,121.36 -1MR3F,ILE,46,8.39,,,,, -1MR3F,PRO,47,,,,64.79,32.83, -1MR3F,THR,48,7.38,,,60.31,70.01,108.64 -1MR3F,ILE,49,7.92,,,63.57,,123.92 -1MR3F,GLY,50,8.83,,,,,114.4 -1MR3F,PHE,51,8.25,,,,,123.35 -1MR3F,ASN,52,7.82,,,52.52,40.2,121.96 -1MR3F,VAL,53,8.85,,,61.51,34.3,124.25 -1MR3F,GLU,54,8.78,,,54.31,32.84,126.26 -1MR3F,THR,55,8.97,,,59.7,72.57, -1MR3F,VAL,56,,,,61.41,36.47, -1MR3F,GLN,57,8.75,,,,,127.58 -1MR3F,TYR,58,9.13,,,,, -1MR3F,LYS,59,,,,58.83,, -1MR3F,ASN,60,8.75,,,53.75,37.71,120.35 -1MR3F,ILE,61,8.87,,,59.86,38.76,123.35 -1MR3F,SER,62,8.27,,,56.62,65.38,119.61 -1MR3F,PHE,63,9.14,,,57.33,42.12,124.05 -1MR3F,THR,64,8.4,,,63.09,70.91,120.03 -1MR3F,VAL,65,9.47,,,60.35,, -1MR3F,TRP,66,,,,56.94,, -1MR3F,ASP,67,8.9,,,53.39,41.68,117.53 -1MR3F,VAL,68,7.91,,,60.47,,116.23 -1MR3F,GLY,69,8.4,,,44.83,,108.98 -1MR3F,GLY,70,9.27,,,45.93,,108.99 -1MR3F,GLN,71,8.54,,,,28.85,118.53 -1MR3F,ASP,72,8.28,,,,41.02, -1MR3F,ARG,73,,,,56.78,, -1MR3F,ILE,74,7.59,,,,, -1MR3F,ARG,75,,,,,, -1MR3F,SER,76,8.16,,,,, -1MR3F,LEU,77,,,,56.58,, -1MR3F,TRP,78,7.14,,,,,116.88 -1MR3F,ARG,79,7.3,,,,, -1MR3F,HIS,80,7.95,,,58.84,29.71,111.4 -1MR3F,TYR,81,,,,,, -1MR3F,TYR,82,9.18,,,56.75,40.74,124.76 -1MR3F,ARG,83,8.82,,,58.58,29.39, -1MR3F,ASN,84,,,,53.8,38.04, -1MR3F,THR,85,7.75,,,64.79,69.92,116.35 -1MR3F,GLU,86,8.65,,,57.29,,125.3 -1MR3F,GLY,87,7.48,,,45.1,,104.46 -1MR3F,VAL,88,8.81,,,60.47,34.47,124.31 -1MR3F,ILE,89,9.09,,,58.76,38.89,125.03 -1MR3F,PHE,90,9.42,,,55.82,42.27,130.76 -1MR3F,VAL,91,,,,,, -1MR3F,ILE,92,,,,,, -1MR3F,ASP,93,,,,,, -1MR3F,SER,94,8.16,,,,, -1MR3F,ASN,95,9.25,,,53.03,42.04,117.79 -1MR3F,ASP,96,6.93,,,51.83,39.34,118.67 -1MR3F,ARG,97,8.24,,,59.14,29.96,124.85 -1MR3F,SER,98,8.6,,,61.21,63.05,115.66 -1MR3F,ARG,99,7.21,,,56.53,31.64,116.5 -1MR3F,ILE,100,7.12,,,61.58,,121.27 -1MR3F,GLY,101,8.57,,,46.86,,111.34 -1MR3F,GLU,102,7.67,,,58.88,29.47,125.44 -1MR3F,ALA,103,8.1,,,55.76,17.73,121.51 -1MR3F,ARG,104,8.26,,,60.25,29.49,117.19 -1MR3F,GLU,105,7.94,,,59.82,29.39,118.49 -1MR3F,VAL,106,8.19,,,66.2,32.04,118.16 -1MR3F,MET,107,8.64,,,60.17,32.07,121.41 -1MR3F,GLN,108,8.67,,,59.03,27.47,115.74 -1MR3F,ARG,109,7.53,,,59.71,30.02,118.26 -1MR3F,MET,110,8.1,,,60.04,33.53,119.62 -1MR3F,LEU,111,8.3,,,56.99,42.08,119.08 -1MR3F,ASN,112,7.18,,,52.86,39.99,115.11 -1MR3F,GLU,113,7.39,,,56.26,28.88,120.47 -1MR3F,ASP,114,9.37,,,58.36,41.12,130.23 -1MR3F,GLU,115,9.75,,,59.1,30.39,116.41 -1MR3F,LEU,116,7.23,,,53.39,42.96,114.47 -1MR3F,ARG,117,7.39,,,59.48,30.31,120.91 -1MR3F,ASN,118,8.64,,,53.09,39.32,114.48 -1MR3F,ALA,119,,,,,, -1MR3F,VAL,120,,,,,, -1MR3F,TRP,121,,,,,, -1MR3F,LEU,122,9.29,,,52.75,45.45,127.53 -1MR3F,VAL,123,9.29,,,60.19,33.46,126.08 -1MR3F,PHE,124,8.78,,,51.96,39.0,125.23 -1MR3F,ALA,125,8.72,,,50.27,16.86,129.18 -1MR3F,ASN,126,8.77,,,52.89,41.17,121.32 -1MR3F,LYS,127,7.68,,,57.25,28.75,117.42 -1MR3F,GLN,128,8.0,,,57.27,28.31,113.22 -1MR3F,ASP,129,9.9,,,54.37,40.63,114.55 -1MR3F,LEU,130,7.35,,,53.29,39.56, -1MR3F,PRO,131,,,,65.01,32.14, -1MR3F,GLU,132,8.45,,,55.38,28.23,115.27 -1MR3F,ALA,133,7.34,,,53.46,18.49,122.41 -1MR3F,MET,134,8.29,,,56.74,36.19,122.25 -1MR3F,SER,135,8.77,,,57.24,65.59,116.57 -1MR3F,ALA,136,9.31,,,55.78,17.45,122.41 -1MR3F,ALA,137,8.62,,,55.81,18.06,122.78 -1MR3F,GLU,138,8.04,,,59.49,29.55,122.52 -1MR3F,ILE,139,8.59,,,64.9,36.92,120.37 -1MR3F,THR,140,8.3,,,67.68,68.56,116.94 -1MR3F,GLU,141,7.3,,,59.35,29.66,120.92 -1MR3F,LYS,142,8.67,,,59.17,33.31,119.46 -1MR3F,LEU,143,8.38,,,54.96,,114.37 -1MR3F,GLY,144,7.46,,,46.57,,106.58 -1MR3F,LEU,145,7.39,,,56.84,38.63,116.88 -1MR3F,HIS,146,7.95,,,58.84,29.71,111.4 -1MR3F,SER,147,7.39,,,59.16,63.63,113.15 -1MR3F,ILE,148,7.5,,,62.8,36.07,123.94 -1MR3F,ARG,149,8.54,,,54.84,32.32, -1MR3F,ASN,150,,,,54.15,37.88, -1MR3F,ARG,151,7.52,,,53.73,31.08, -1MR3F,PRO,152,,,,63.05,32.48, -1MR3F,TRP,153,8.12,,,55.15,33.25,119.69 -1MR3F,PHE,154,8.37,,,56.95,41.23,121.85 -1MR3F,ILE,155,7.05,,,57.77,41.19,123.04 -1MR3F,GLN,156,,,,,, -1MR3F,SER,157,8.16,,,,, -1MR3F,THR,158,8.1,,,,, -1MR3F,CYS,159,8.44,,,57.64,28.57,120.61 -1MR3F,ALA,160,9.55,,,55.65,19.66,132.3 -1MR3F,THR,161,7.13,,,63.83,67.26,103.35 -1MR3F,SER,162,7.7,,,58.04,,115.68 -1MR3F,GLY,163,8.43,,,45.19,,112.92 -1MR3F,GLU,164,8.09,,,58.53,,125.52 -1MR3F,GLY,165,8.91,,,46.54,,114.64 -1MR3F,LEU,166,7.3,,,58.25,41.69,117.83 -1MR3F,TYR,167,8.97,,,62.78,37.7,118.54 -1MR3F,GLU,168,9.74,,,61.44,,119.96 -1MR3F,GLY,169,8.21,,,47.94,,105.53 -1MR3F,LEU,170,8.36,,,58.04,41.26,121.66 -1MR3F,GLU,171,9.16,,,59.79,29.19,123.12 -1MR3F,TRP,172,7.37,,,62.67,27.35,119.97 -1MR3F,LEU,173,8.12,,,58.12,42.69,120.97 -1MR3F,SER,174,8.16,,,,, -1MR3F,ASN,175,,,,,, -1MR3F,ASN,176,,,,54.24,38.06, -1MR3F,LEU,177,,,,,, -1MR3F,LYS,178,7.88,,,58.27,32.51,120.12 -1MR3F,ASN,179,,,,,, -1MR3F,GLN,180,,,,,, -1MR3F,SER,181,8.16,,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1MR3F,1,GLY,,44.965,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +1,1MR3F,2,LEU,,55.283,42.466,,,,,,,,,,,,,,,8.049,,,,,,,,,,,,,,,,,,,,,,,,,,121.691,,,, +2,1MR3F,4,ALA,,53.387,18.779,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +3,1MR3F,5,SER,,,,,,,,,,,,,,,,,,8.157,,,,,,,,,,,,,,,,,,,,,,,,,,113.89,,,, +4,1MR3F,10,ASN,,54.22,38.04,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +5,1MR3F,11,LEU,,55.725,42.612,,,,,,,,,,,,,,,7.761,,,,,,,,,,,,,,,,,,,,,,,,,,120.579,,,, +6,1MR3F,12,PHE,,58.688,39.225,,,,,,,,,,,,,,,8.317,,,,,,,,,,,,,,,,,,,,,,,,,,120.543,,,, +7,1MR3F,13,GLY,,46.101,,,,,,,,,,,,,,,,8.057,,,,,,,,,,,,,,,,,,,,,,,,,,108.436,,,, +8,1MR3F,14,ASN,,53.428,39.039,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +9,1MR3F,15,LYS,,56.245,33.614,,,,,,,,,,,,,,,7.934,,,,,,,,,,,,,,,,,,,,,,,,,,120.907,,,, +10,1MR3F,16,GLU,,56.685,29.939,,,,,,,,,,,,,,,8.552,,,,,,,,,,,,,,,,,,,,,,,,,,124.516,,,, +11,1MR3F,17,MET,,,,,,,,,,,,,,,,,,8.245,,,,,,,,,,,,,,,,,,,,,,,,,,122.932,,,, +12,1MR3F,18,ARG,,55.18,31.945,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +13,1MR3F,19,ILE,,58.942,,,,,,,,,,,,,,,,8.569,,,,,,,,,,,,,,,,,,,,,,,,,,125.227,,,, +14,1MR3F,20,LEU,,52.737,,,,,,,,,,,,,,,,8.195,,,,,,,,,,,,,,,,,,,,,,,,,,128.882,,,, +15,1MR3F,21,MET,,,36.22,,,,,,,,,,,,,,,9.079,,,,,,,,,,,,,,,,,,,,,,,,,,126.312,,,, +16,1MR3F,22,VAL,,57.907,37.079,,,,,,,,,,,,,,,8.44,,,,,,,,,,,,,,,,,,,,,,,,,,115.296,,,, +17,1MR3F,23,GLY,,43.303,,,,,,,,,,,,,,,,6.425,,,,,,,,,,,,,,,,,,,,,,,,,,102.97,,,, +18,1MR3F,24,LEU,,55.871,40.971,,,,,,,,,,,,,,,10.131,,,,,,,,,,,,,,,,,,,,,,,,,,124.69,,,, +19,1MR3F,25,ASP,,55.556,40.236,,,,,,,,,,,,,,,8.973,,,,,,,,,,,,,,,,,,,,,,,,,,120.245,,,, +20,1MR3F,26,GLY,,45.299,,,,,,,,,,,,,,,,11.076,,,,,,,,,,,,,,,,,,,,,,,,,,115.129,,,, +21,1MR3F,27,ALA,,55.511,20.218,,,,,,,,,,,,,,,7.441,,,,,,,,,,,,,,,,,,,,,,,,,,123.198,,,, +22,1MR3F,28,GLY,,45.71,,,,,,,,,,,,,,,,8.723,,,,,,,,,,,,,,,,,,,,,,,,,,103.12,,,, +23,1MR3F,29,LYS,,59.885,29.927,,,,,,,,,,,,,,,9.853,,,,,,,,,,,,,,,,,,,,,,,,,,123.177,,,, +24,1MR3F,30,THR,,,,,,,,,,,,,,,,,,9.053,,,,,,,,,,,,,,,,,,,,,,,,,,122.295,,,, +25,1MR3F,31,THR,,68.41,,,,,,,,,,,,,,,,8.788,,,,,,,,,,,,,,,,,,,,,,,,,,119.239,,,, +26,1MR3F,32,VAL,,67.731,,,,,,,,,,,,,,,,8.123,,,,,,,,,,,,,,,,,,,,,,,,,,121.573,,,, +27,1MR3F,33,LEU,,58.131,,,,,,,,,,,,,,,,7.913,,,,,,,,,,,,,,,,,,,,,,,,,,117.152,,,, +28,1MR3F,34,TYR,,62.005,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +29,1MR3F,35,LYS,,56.502,31.696,,,,,,,,,,,,,,,8.159,,,,,,,,,,,,,,,,,,,,,,,,,,121.848,,,, +30,1MR3F,36,LEU,,56.558,41.569,,,,,,,,,,,,,,,7.539,,,,,,,,,,,,,,,,,,,,,,,,,,115.258,,,, +31,1MR3F,37,LYS,,56.977,30.118,,,,,,,,,,,,,,,7.261,,,,,,,,,,,,,,,,,,,,,,,,,,111.742,,,, +32,1MR3F,38,LEU,,55.284,42.883,,,,,,,,,,,,,,,8.083,,,,,,,,,,,,,,,,,,,,,,,,,,117.721,,,, +33,1MR3F,39,GLY,,44.523,,,,,,,,,,,,,,,,7.14,,,,,,,,,,,,,,,,,,,,,,,,,,103.793,,,, +34,1MR3F,40,GLU,,56.257,30.269,,,,,,,,,,,,,,,8.437,,,,,,,,,,,,,,,,,,,,,,,,,,121.031,,,, +35,1MR3F,41,VAL,,62.357,31.603,,,,,,,,,,,,,,,8.242,,,,,,,,,,,,,,,,,,,,,,,,,,124.656,,,, +36,1MR3F,42,ILE,,59.558,38.643,,,,,,,,,,,,,,,9.064,,,,,,,,,,,,,,,,,,,,,,,,,,132.085,,,, +37,1MR3F,43,THR,,62.27,69.877,,,,,,,,,,,,,,,8.86,,,,,,,,,,,,,,,,,,,,,,,,,,125.271,,,, +38,1MR3F,44,THR,,60.454,,,,,,,,,,,,,,,,9.328,,,,,,,,,,,,,,,,,,,,,,,,,,121.388,,,, +39,1MR3F,45,ILE,,,,,,,,,,,,,,,,,,8.395,,,,,,,,,,,,,,,,,,,,,,,,,,122.118,,,, +40,1MR3F,46,PRO,,64.775,32.81,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +41,1MR3F,47,THR,,60.288,69.99,,,,,,,,,,,,,,,7.384,,,,,,,,,,,,,,,,,,,,,,,,,,108.674,,,, +42,1MR3F,48,ILE,,63.553,37.556,,,,,,,,,,,,,,,7.919,,,,,,,,,,,,,,,,,,,,,,,,,,123.955,,,, +43,1MR3F,49,GLY,,44.986,,,,,,,,,,,,,,,,8.827,,,,,,,,,,,,,,,,,,,,,,,,,,114.432,,,, +44,1MR3F,50,PHE,,,,,,,,,,,,,,,,,,8.247,,,,,,,,,,,,,,,,,,,,,,,,,,123.381,,,, +45,1MR3F,51,ASN,,52.498,40.187,,,,,,,,,,,,,,,7.818,,,,,,,,,,,,,,,,,,,,,,,,,,121.989,,,, +46,1MR3F,52,VAL,,61.492,34.282,,,,,,,,,,,,,,,8.847,,,,,,,,,,,,,,,,,,,,,,,,,,124.277,,,, +47,1MR3F,53,GLU,,54.288,32.82,,,,,,,,,,,,,,,8.782,,,,,,,,,,,,,,,,,,,,,,,,,,126.293,,,, +48,1MR3F,54,THR,,59.68,72.551,,,,,,,,,,,,,,,8.969,,,,,,,,,,,,,,,,,,,,,,,,,,114.203,,,, +49,1MR3F,55,VAL,,61.394,36.449,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +50,1MR3F,56,GLN,,54.235,30.46,,,,,,,,,,,,,,,8.751,,,,,,,,,,,,,,,,,,,,,,,,,,127.61,,,, +51,1MR3F,57,TYR,,,,,,,,,,,,,,,,,,9.128,,,,,,,,,,,,,,,,,,,,,,,,,,128.472,,,, +52,1MR3F,58,LYS,,58.812,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +53,1MR3F,59,ASN,,53.728,37.692,,,,,,,,,,,,,,,8.75,,,,,,,,,,,,,,,,,,,,,,,,,,120.377,,,, +54,1MR3F,60,ILE,,59.838,38.745,,,,,,,,,,,,,,,8.872,,,,,,,,,,,,,,,,,,,,,,,,,,123.385,,,, +55,1MR3F,61,SER,,56.604,65.359,,,,,,,,,,,,,,,8.267,,,,,,,,,,,,,,,,,,,,,,,,,,119.644,,,, +56,1MR3F,62,PHE,,57.31,42.107,,,,,,,,,,,,,,,9.144,,,,,,,,,,,,,,,,,,,,,,,,,,124.08,,,, +57,1MR3F,63,THR,,63.068,70.896,,,,,,,,,,,,,,,8.398,,,,,,,,,,,,,,,,,,,,,,,,,,120.064,,,, +58,1MR3F,64,VAL,,60.337,35.091,,,,,,,,,,,,,,,9.471,,,,,,,,,,,,,,,,,,,,,,,,,,127.16,,,, +59,1MR3F,65,TRP,,56.919,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +60,1MR3F,66,ASP,,53.373,41.665,,,,,,,,,,,,,,,8.905,,,,,,,,,,,,,,,,,,,,,,,,,,117.556,,,, +61,1MR3F,67,VAL,,60.449,33.0,,,,,,,,,,,,,,,7.905,,,,,,,,,,,,,,,,,,,,,,,,,,116.263,,,, +62,1MR3F,68,GLY,,44.814,,,,,,,,,,,,,,,,8.399,,,,,,,,,,,,,,,,,,,,,,,,,,109.012,,,, +63,1MR3F,69,GLY,,45.913,,,,,,,,,,,,,,,,9.274,,,,,,,,,,,,,,,,,,,,,,,,,,109.018,,,, +64,1MR3F,70,GLN,,56.179,28.837,,,,,,,,,,,,,,,8.543,,,,,,,,,,,,,,,,,,,,,,,,,,118.556,,,, +65,1MR3F,71,ASP,,,41.0,,,,,,,,,,,,,,,8.284,,,,,,,,,,,,,,,,,,,,,,,,,,121.305,,,, +66,1MR3F,72,ARG,,56.763,30.147,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +67,1MR3F,73,ILE,,61.453,,,,,,,,,,,,,,,,7.587,,,,,,,,,,,,,,,,,,,,,,,,,,118.405,,,, +68,1MR3F,76,LEU,,56.558,41.662,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +69,1MR3F,77,TRP,,57.799,,,,,,,,,,,,,,,,7.142,,,,,,,,,,,,,,,,,,,,,,,,,,116.91,,,, +70,1MR3F,78,ARG,,,,,,,,,,,,,,,,,,7.304,,,,,,,,,,,,,,,,,,,,,,,,,,115.084,,,, +71,1MR3F,81,TYR,,56.731,40.727,,,,,,,,,,,,,,,9.182,,,,,,,,,,,,,,,,,,,,,,,,,,124.789,,,, +72,1MR3F,82,ARG,,58.561,29.371,,,,,,,,,,,,,,,8.823,,,,,,,,,,,,,,,,,,,,,,,,,,123.371,,,, +73,1MR3F,83,ASN,,53.778,38.027,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +74,1MR3F,84,THR,,64.771,69.902,,,,,,,,,,,,,,,7.751,,,,,,,,,,,,,,,,,,,,,,,,,,116.382,,,, +75,1MR3F,85,GLU,,57.277,31.777,,,,,,,,,,,,,,,8.654,,,,,,,,,,,,,,,,,,,,,,,,,,125.328,,,, +76,1MR3F,86,GLY,,45.084,,,,,,,,,,,,,,,,7.48,,,,,,,,,,,,,,,,,,,,,,,,,,104.495,,,, +77,1MR3F,87,VAL,,60.449,34.451,,,,,,,,,,,,,,,8.809,,,,,,,,,,,,,,,,,,,,,,,,,,124.337,,,, +78,1MR3F,88,ILE,,58.746,38.868,,,,,,,,,,,,,,,9.086,,,,,,,,,,,,,,,,,,,,,,,,,,125.065,,,, +79,1MR3F,89,PHE,,55.8,42.257,,,,,,,,,,,,,,,9.422,,,,,,,,,,,,,,,,,,,,,,,,,,130.791,,,, +80,1MR3F,90,VAL,,62.096,32.641,,,,,,,,,,,,,,,8.492,,,,,,,,,,,,,,,,,,,,,,,,,,128.458,,,, +81,1MR3F,91,VAL,,59.722,35.927,,,,,,,,,,,,,,,8.873,,,,,,,,,,,,,,,,,,,,,,,,,,122.127,,,, +82,1MR3F,92,ASP,,53.499,40.607,,,,,,,,,,,,,,,9.096,,,,,,,,,,,,,,,,,,,,,,,,,,123.244,,,, +83,1MR3F,93,SER,,61.335,63.639,,,,,,,,,,,,,,,8.468,,,,,,,,,,,,,,,,,,,,,,,,,,123.352,,,, +84,1MR3F,94,ASN,,53.008,42.022,,,,,,,,,,,,,,,9.248,,,,,,,,,,,,,,,,,,,,,,,,,,117.825,,,, +85,1MR3F,95,ASP,,51.817,39.322,,,,,,,,,,,,,,,6.927,,,,,,,,,,,,,,,,,,,,,,,,,,118.701,,,, +86,1MR3F,96,ARG,,59.118,29.944,,,,,,,,,,,,,,,8.236,,,,,,,,,,,,,,,,,,,,,,,,,,124.876,,,, +87,1MR3F,97,SER,,61.197,63.035,,,,,,,,,,,,,,,8.601,,,,,,,,,,,,,,,,,,,,,,,,,,115.692,,,, +88,1MR3F,98,ARG,,56.514,31.624,,,,,,,,,,,,,,,7.206,,,,,,,,,,,,,,,,,,,,,,,,,,116.53,,,, +89,1MR3F,99,ILE,,61.561,37.695,,,,,,,,,,,,,,,7.116,,,,,,,,,,,,,,,,,,,,,,,,,,121.304,,,, +90,1MR3F,100,GLY,,46.846,,,,,,,,,,,,,,,,8.568,,,,,,,,,,,,,,,,,,,,,,,,,,111.373,,,, +91,1MR3F,101,GLU,,58.859,29.456,,,,,,,,,,,,,,,7.671,,,,,,,,,,,,,,,,,,,,,,,,,,125.468,,,, +92,1MR3F,102,ALA,,55.746,17.713,,,,,,,,,,,,,,,8.102,,,,,,,,,,,,,,,,,,,,,,,,,,121.545,,,, +93,1MR3F,103,ARG,,60.237,29.473,,,,,,,,,,,,,,,8.264,,,,,,,,,,,,,,,,,,,,,,,,,,117.216,,,, +94,1MR3F,104,GLU,,59.802,29.368,,,,,,,,,,,,,,,7.939,,,,,,,,,,,,,,,,,,,,,,,,,,118.52,,,, +95,1MR3F,105,VAL,,66.185,32.019,,,,,,,,,,,,,,,8.191,,,,,,,,,,,,,,,,,,,,,,,,,,118.191,,,, +96,1MR3F,106,MET,,60.153,32.055,,,,,,,,,,,,,,,8.643,,,,,,,,,,,,,,,,,,,,,,,,,,121.443,,,, +97,1MR3F,107,GLN,,59.01,27.453,,,,,,,,,,,,,,,8.67,,,,,,,,,,,,,,,,,,,,,,,,,,115.772,,,, +98,1MR3F,108,ARG,,59.689,30.003,,,,,,,,,,,,,,,7.533,,,,,,,,,,,,,,,,,,,,,,,,,,118.289,,,, +99,1MR3F,109,MET,,60.025,33.513,,,,,,,,,,,,,,,8.104,,,,,,,,,,,,,,,,,,,,,,,,,,119.647,,,, +100,1MR3F,110,LEU,,56.977,42.058,,,,,,,,,,,,,,,8.296,,,,,,,,,,,,,,,,,,,,,,,,,,119.11,,,, +101,1MR3F,111,ASN,,52.845,39.977,,,,,,,,,,,,,,,7.176,,,,,,,,,,,,,,,,,,,,,,,,,,115.145,,,, +102,1MR3F,112,GLU,,56.243,28.864,,,,,,,,,,,,,,,7.389,,,,,,,,,,,,,,,,,,,,,,,,,,120.496,,,, +103,1MR3F,113,ASP,,58.341,41.105,,,,,,,,,,,,,,,9.365,,,,,,,,,,,,,,,,,,,,,,,,,,130.257,,,, +104,1MR3F,114,GLU,,59.078,30.375,,,,,,,,,,,,,,,9.752,,,,,,,,,,,,,,,,,,,,,,,,,,116.442,,,, +105,1MR3F,115,LEU,,53.373,42.939,,,,,,,,,,,,,,,7.228,,,,,,,,,,,,,,,,,,,,,,,,,,114.502,,,, +106,1MR3F,116,ARG,,59.467,30.296,,,,,,,,,,,,,,,7.388,,,,,,,,,,,,,,,,,,,,,,,,,,120.944,,,, +107,1MR3F,117,ASN,,53.069,39.302,,,,,,,,,,,,,,,8.639,,,,,,,,,,,,,,,,,,,,,,,,,,114.513,,,, +108,1MR3F,118,ALA,,52.569,18.791,,,,,,,,,,,,,,,7.43,,,,,,,,,,,,,,,,,,,,,,,,,,122.67,,,, +109,1MR3F,119,ALA,,52.422,19.731,,,,,,,,,,,,,,,7.389,,,,,,,,,,,,,,,,,,,,,,,,,,124.367,,,, +110,1MR3F,120,TRP,,57.657,,,,,,,,,,,,,,,,8.691,,,,,,,,,,,,,,,,,,,,,,,,,,124.238,,,, +111,1MR3F,121,LEU,,52.737,45.434,,,,,,,,,,,,,,,9.287,,,,,,,,,,,,,,,,,,,,,,,,,,127.562,,,, +112,1MR3F,122,VAL,,60.173,33.442,,,,,,,,,,,,,,,9.295,,,,,,,,,,,,,,,,,,,,,,,,,,126.108,,,, +113,1MR3F,123,PHE,,51.946,38.98,,,,,,,,,,,,,,,8.782,,,,,,,,,,,,,,,,,,,,,,,,,,125.259,,,, +114,1MR3F,124,ALA,,50.252,16.841,,,,,,,,,,,,,,,8.72,,,,,,,,,,,,,,,,,,,,,,,,,,129.213,,,, +115,1MR3F,125,ASN,,52.868,41.149,,,,,,,,,,,,,,,8.768,,,,,,,,,,,,,,,,,,,,,,,,,,121.349,,,, +116,1MR3F,126,LYS,,57.23,28.737,,,,,,,,,,,,,,,7.682,,,,,,,,,,,,,,,,,,,,,,,,,,117.451,,,, +117,1MR3F,127,GLN,,57.249,28.288,,,,,,,,,,,,,,,7.997,,,,,,,,,,,,,,,,,,,,,,,,,,113.247,,,, +118,1MR3F,128,ASP,,54.357,40.609,,,,,,,,,,,,,,,9.896,,,,,,,,,,,,,,,,,,,,,,,,,,114.582,,,, +119,1MR3F,129,LEU,,53.27,39.543,,,,,,,,,,,,,,,7.348,,,,,,,,,,,,,,,,,,,,,,,,,,122.675,,,, +120,1MR3F,130,PRO,,64.993,32.121,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +121,1MR3F,131,GLU,,55.365,28.212,,,,,,,,,,,,,,,8.448,,,,,,,,,,,,,,,,,,,,,,,,,,115.301,,,, +122,1MR3F,132,ALA,,53.447,18.475,,,,,,,,,,,,,,,7.339,,,,,,,,,,,,,,,,,,,,,,,,,,122.444,,,, +123,1MR3F,133,MET,,56.719,36.171,,,,,,,,,,,,,,,8.29,,,,,,,,,,,,,,,,,,,,,,,,,,122.282,,,, +124,1MR3F,134,SER,,57.22,65.574,,,,,,,,,,,,,,,8.765,,,,,,,,,,,,,,,,,,,,,,,,,,116.597,,,, +125,1MR3F,135,ALA,,55.762,17.435,,,,,,,,,,,,,,,9.315,,,,,,,,,,,,,,,,,,,,,,,,,,122.437,,,, +126,1MR3F,136,ALA,,55.796,18.041,,,,,,,,,,,,,,,8.617,,,,,,,,,,,,,,,,,,,,,,,,,,122.812,,,, +127,1MR3F,137,GLU,,59.477,29.534,,,,,,,,,,,,,,,8.041,,,,,,,,,,,,,,,,,,,,,,,,,,122.551,,,, +128,1MR3F,138,ILE,,64.887,36.901,,,,,,,,,,,,,,,8.587,,,,,,,,,,,,,,,,,,,,,,,,,,120.402,,,, +129,1MR3F,139,THR,,67.659,68.542,,,,,,,,,,,,,,,8.296,,,,,,,,,,,,,,,,,,,,,,,,,,116.974,,,, +130,1MR3F,140,GLU,,59.332,29.639,,,,,,,,,,,,,,,7.302,,,,,,,,,,,,,,,,,,,,,,,,,,120.953,,,, +131,1MR3F,141,LYS,,59.148,33.289,,,,,,,,,,,,,,,8.669,,,,,,,,,,,,,,,,,,,,,,,,,,119.486,,,, +132,1MR3F,142,LEU,,54.941,42.41,,,,,,,,,,,,,,,8.38,,,,,,,,,,,,,,,,,,,,,,,,,,114.399,,,, +133,1MR3F,143,GLY,,46.55,,,,,,,,,,,,,,,,7.456,,,,,,,,,,,,,,,,,,,,,,,,,,106.607,,,, +134,1MR3F,144,LEU,,56.824,38.611,,,,,,,,,,,,,,,7.392,,,,,,,,,,,,,,,,,,,,,,,,,,116.915,,,, +135,1MR3F,145,HIS,,58.82,29.697,,,,,,,,,,,,,,,7.948,,,,,,,,,,,,,,,,,,,,,,,,,,111.434,,,, +136,1MR3F,146,SER,,59.142,63.615,,,,,,,,,,,,,,,7.392,,,,,,,,,,,,,,,,,,,,,,,,,,113.176,,,, +137,1MR3F,147,ILE,,62.787,36.051,,,,,,,,,,,,,,,7.5,,,,,,,,,,,,,,,,,,,,,,,,,,123.969,,,, +138,1MR3F,148,ARG,,54.822,32.306,,,,,,,,,,,,,,,8.54,,,,,,,,,,,,,,,,,,,,,,,,,,126.482,,,, +139,1MR3F,149,ASN,,54.13,37.861,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +140,1MR3F,150,ARG,,53.71,31.061,,,,,,,,,,,,,,,7.521,,,,,,,,,,,,,,,,,,,,,,,,,,116.235,,,, +141,1MR3F,151,PRO,,63.031,32.463,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +142,1MR3F,152,TRP,,55.128,33.235,,,,,,,,,,,,,,,8.119,,,,,,,,,,,,,,,,,,,,,,,,,,119.722,,,, +143,1MR3F,153,PHE,,56.936,41.209,,,,,,,,,,,,,,,8.37,,,,,,,,,,,,,,,,,,,,,,,,,,121.883,,,, +144,1MR3F,154,ILE,,57.75,41.173,,,,,,,,,,,,,,,7.052,,,,,,,,,,,,,,,,,,,,,,,,,,123.068,,,, +145,1MR3F,155,GLN,,52.494,33.176,,,,,,,,,,,,,,,8.905,,,,,,,,,,,,,,,,,,,,,,,,,,126.508,,,, +146,1MR3F,156,ALA,,52.288,19.057,,,,,,,,,,,,,,,8.938,,,,,,,,,,,,,,,,,,,,,,,,,,132.734,,,, +147,1MR3F,157,THR,,60.728,73.262,,,,,,,,,,,,,,,8.74,,,,,,,,,,,,,,,,,,,,,,,,,,116.165,,,, +148,1MR3F,158,CYS,,57.621,28.55,,,,,,,,,,,,,,,8.436,,,,,,,,,,,,,,,,,,,,,,,,,,120.644,,,, +149,1MR3F,159,ALA,,55.635,19.64,,,,,,,,,,,,,,,9.546,,,,,,,,,,,,,,,,,,,,,,,,,,132.326,,,, +150,1MR3F,160,THR,,63.809,67.242,,,,,,,,,,,,,,,7.127,,,,,,,,,,,,,,,,,,,,,,,,,,103.377,,,, +151,1MR3F,161,SER,,58.023,64.65,,,,,,,,,,,,,,,7.699,,,,,,,,,,,,,,,,,,,,,,,,,,115.706,,,, +152,1MR3F,162,GLY,,45.169,,,,,,,,,,,,,,,,8.431,,,,,,,,,,,,,,,,,,,,,,,,,,112.95,,,, +153,1MR3F,163,GLU,,58.514,30.234,,,,,,,,,,,,,,,8.092,,,,,,,,,,,,,,,,,,,,,,,,,,125.549,,,, +154,1MR3F,164,GLY,,46.522,,,,,,,,,,,,,,,,8.911,,,,,,,,,,,,,,,,,,,,,,,,,,114.672,,,, +155,1MR3F,165,LEU,,58.233,41.677,,,,,,,,,,,,,,,7.297,,,,,,,,,,,,,,,,,,,,,,,,,,117.862,,,, +156,1MR3F,166,TYR,,62.764,37.683,,,,,,,,,,,,,,,8.972,,,,,,,,,,,,,,,,,,,,,,,,,,118.571,,,, +157,1MR3F,167,GLU,,61.421,28.343,,,,,,,,,,,,,,,9.74,,,,,,,,,,,,,,,,,,,,,,,,,,119.992,,,, +158,1MR3F,168,GLY,,47.922,,,,,,,,,,,,,,,,8.21,,,,,,,,,,,,,,,,,,,,,,,,,,105.562,,,, +159,1MR3F,169,LEU,,58.02,41.245,,,,,,,,,,,,,,,8.355,,,,,,,,,,,,,,,,,,,,,,,,,,121.686,,,, +160,1MR3F,170,GLU,,59.775,29.174,,,,,,,,,,,,,,,9.156,,,,,,,,,,,,,,,,,,,,,,,,,,123.15,,,, +161,1MR3F,171,TRP,,62.648,27.336,,,,,,,,,,,,,,,7.369,,,,,,,,,,,,,,,,,,,,,,,,,,120.005,,,, +162,1MR3F,172,LEU,,58.105,42.675,,,,,,,,,,,,,,,8.116,,,,,,,,,,,,,,,,,,,,,,,,,,120.996,,,, +163,1MR3F,173,SER,,61.551,62.747,,,,,,,,,,,,,,,8.683,,,,,,,,,,,,,,,,,,,,,,,,,,113.159,,,, +164,1MR3F,174,ASN,,55.456,38.103,,,,,,,,,,,,,,,7.839,,,,,,,,,,,,,,,,,,,,,,,,,,117.95,,,, +165,1MR3F,175,SER,,61.067,62.591,,,,,,,,,,,,,,,7.703,,,,,,,,,,,,,,,,,,,,,,,,,,116.8,,,, +166,1MR3F,176,LEU,,55.742,41.559,,,,,,,,,,,,,,,7.44,,,,,,,,,,,,,,,,,,,,,,,,,,120.204,,,, +167,1MR3F,177,LYS,,58.248,32.495,,,,,,,,,,,,,,,7.876,,,,,,,,,,,,,,,,,,,,,,,,,,120.146,,,, +168,1MR3F,178,ASN,,53.641,38.936,,,,,,,,,,,,,,,7.978,,,,,,,,,,,,,,,,,,,,,,,,,,117.327,,,, +169,1MR3F,179,SER,,58.964,63.859,,,,,,,,,,,,,,,8.048,,,,,,,,,,,,,,,,,,,,,,,,,,115.844,,,, +170,1MR3F,180,THR,,62.109,69.727,,,,,,,,,,,,,,,8.098,,,,,,,,,,,,,,,,,,,,,,,,,,115.638,,,, diff --git a/train_model/test_targets/1MYWA.csv b/train_model/test_targets/1MYWA.csv index 366f725..1512c3f 100644 --- a/train_model/test_targets/1MYWA.csv +++ b/train_model/test_targets/1MYWA.csv @@ -1,229 +1,218 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1MYWA,MET,0,7.96,4.82,173.95,54.59,36.95,116.16 -1MYWA,VAL,1,,,,,, -1MYWA,SER,2,8.17,,174.05,58.4,64.84,118.26 -1MYWA,LYS,3,8.35,,178.0,56.92,,122.09 -1MYWA,GLY,4,8.27,,176.05,47.39,,109.17 -1MYWA,GLU,5,8.15,,178.95,59.81,28.82,118.93 -1MYWA,GLU,6,7.88,3.98,177.75,58.45,29.13,118.52 -1MYWA,LEU,7,7.56,,177.1,55.96,40.76,117.14 -1MYWA,PHE,8,7.6,4.62,176.35,58.24,39.46,113.85 -1MYWA,THR,9,7.39,4.07,174.05,64.08,,113.36 -1MYWA,GLY,10,8.06,,172.35,44.1,,111.31 -1MYWA,VAL,11,8.2,4.32,176.75,63.25,32.33,121.17 -1MYWA,VAL,12,9.13,3.78,173.85,59.31,36.29, -1MYWA,PRO,13,,,175.25,64.81,31.99, -1MYWA,ILE,14,7.98,5.34,176.2,59.55,43.04,118.52 -1MYWA,LEU,15,8.77,3.76,174.75,54.34,45.94,128.73 -1MYWA,VAL,16,8.5,5.03,174.5,60.06,35.16,122.07 -1MYWA,GLU,17,8.65,5.01,173.5,55.74,33.92,125.37 -1MYWA,LEU,18,9.24,5.19,173.75,54.0,44.89,125.5 -1MYWA,ASP,19,8.22,4.96,174.45,54.03,,128.19 -1MYWA,GLY,20,8.34,,172.25,43.93,,110.65 -1MYWA,ASP,21,7.04,4.97,176.35,53.72,43.6,120.3 -1MYWA,VAL,22,8.45,4.58,174.95,60.94,34.07,123.55 -1MYWA,ASN,23,9.04,4.32,173.75,54.75,,127.56 -1MYWA,GLY,24,8.11,,174.45,45.86,,104.31 -1MYWA,HIS,25,8.0,4.54,174.85,55.49,29.15,121.13 -1MYWA,LYS,26,8.59,4.88,177.05,56.4,33.05,126.02 -1MYWA,PHE,27,8.35,5.06,172.35,56.0,41.44,118.41 -1MYWA,SER,28,7.74,3.75,172.9,57.75,66.25,114.53 -1MYWA,VAL,29,9.06,5.45,174.2,60.01,36.8,123.66 -1MYWA,SER,30,9.1,5.44,173.9,56.83,,121.72 -1MYWA,GLY,31,9.2,,171.35,46.32,,109.95 -1MYWA,GLU,32,8.07,5.35,175.45,54.19,,116.46 -1MYWA,GLY,33,8.13,,172.45,46.1,,108.47 -1MYWA,GLU,34,8.51,5.14,174.45,55.23,,120.95 -1MYWA,GLY,35,8.88,,171.15,43.58,,109.54 -1MYWA,ASP,36,8.92,,177.25,52.67,,122.43 -1MYWA,ALA,37,10.71,,178.65,54.06,20.44,129.99 -1MYWA,THR,38,9.0,,175.25,66.27,,115.66 -1MYWA,TYR,39,7.03,,,58.63,,117.01 -1MYWA,GLY,40,8.31,,,,, -1MYWA,LYS,41,8.35,4.44,177.45,55.14,32.86,125.9 -1MYWA,LEU,42,,,174.4,54.42,42.53, -1MYWA,THR,43,8.15,5.03,173.15,60.68,71.15,116.49 -1MYWA,LEU,44,8.96,3.43,174.45,53.67,48.94,123.13 -1MYWA,LYS,45,8.4,4.86,174.95,56.42,33.07,121.58 -1MYWA,LEU,46,8.95,5.0,174.1,53.47,42.89,129.05 -1MYWA,ILE,47,9.26,4.7,175.95,59.73,41.49,119.33 -1MYWA,CYS,48,8.69,4.59,175.6,59.8,30.73,120.68 -1MYWA,THR,49,8.43,4.39,176.0,63.57,68.17,121.12 -1MYWA,THR,50,7.95,4.64,174.05,61.6,,110.18 -1MYWA,GLY,51,7.3,,172.15,45.46,,110.38 -1MYWA,LYS,52,8.35,4.44,177.45,55.14,32.86,125.9 -1MYWA,LEU,53,9.36,,,,, -1MYWA,PRO,54,,,,,, -1MYWA,VAL,55,,,,,, -1MYWA,PRO,56,,,,64.13,, -1MYWA,TRP,57,6.05,,,56.72,, -1MYWA,PRO,58,,4.49,179.75,66.19,, -1MYWA,THR,59,7.72,,174.35,64.83,69.09,103.8 -1MYWA,LEU,60,8.03,,177.05,54.64,43.01,118.54 -1MYWA,VAL,61,7.07,,175.95,68.62,31.92,122.51 -1MYWA,THR,62,8.2,,,63.58,68.44,106.6 -1MYWA,THR,63,7.47,4.61,,,, -1MYWA,LEU,64,,,176.05,,, -1MYWA,LEU,68,,,176.05,,, -1MYWA,GLN,69,8.7,,174.15,58.81,25.45,124.69 -1MYWA,CYS,70,6.83,4.63,172.25,56.79,28.02,111.2 -1MYWA,PHE,71,6.65,,171.85,60.1,38.65,116.07 -1MYWA,ALA,72,6.49,,176.2,52.4,20.76,116.93 -1MYWA,ARG,73,7.88,4.62,,,, -1MYWA,TYR,74,,,,,, -1MYWA,PRO,75,,,,,, -1MYWA,ASP,76,,,176.35,,, -1MYWA,HIS,77,7.71,,175.05,58.11,29.69,125.75 -1MYWA,MET,78,8.0,4.47,175.95,55.15,34.07,116.77 -1MYWA,LYS,79,7.17,3.59,178.05,60.36,32.21,120.42 -1MYWA,GLN,80,9.04,3.95,173.55,57.06,26.71,117.1 -1MYWA,HIS,81,7.55,4.25,173.85,55.3,30.99,116.37 -1MYWA,ASP,82,6.42,3.84,175.15,52.3,38.0,118.39 -1MYWA,PHE,83,8.14,,177.25,60.2,39.88,126.14 -1MYWA,PHE,84,6.74,,177.4,59.7,37.77,113.65 -1MYWA,LYS,85,7.16,,178.85,59.69,31.92,112.36 -1MYWA,SER,86,6.82,3.86,174.15,60.86,63.12,114.51 -1MYWA,ALA,87,6.68,4.15,176.55,52.16,18.89,121.14 -1MYWA,MET,88,7.45,3.6,174.15,53.05,30.75, -1MYWA,PRO,89,,,176.55,64.27,34.92, -1MYWA,GLU,90,9.49,3.95,177.3,61.58,,126.11 -1MYWA,GLY,91,8.54,,174.45,45.25,,100.43 -1MYWA,TYR,92,8.58,5.48,172.85,55.41,41.31,111.43 -1MYWA,VAL,93,9.49,5.15,176.9,61.03,33.27,120.66 -1MYWA,GLN,94,9.65,5.27,175.05,55.14,33.16,128.36 -1MYWA,GLU,95,9.75,5.34,175.75,55.24,33.33,133.08 -1MYWA,ARG,96,8.78,,177.25,59.45,34.91,118.47 -1MYWA,THR,97,8.22,4.69,172.7,63.1,70.35,114.67 -1MYWA,ILE,98,9.07,4.22,174.6,59.67,39.8,125.28 -1MYWA,PHE,99,8.82,4.54,176.65,56.99,39.87,124.8 -1MYWA,PHE,100,8.63,,174.75,58.44,37.9,126.33 -1MYWA,LYS,101,7.67,4.07,177.05,58.67,32.13,128.06 -1MYWA,ASP,102,9.19,4.28,174.15,56.5,40.02,121.88 -1MYWA,ASP,103,8.56,4.78,176.9,53.73,,123.08 -1MYWA,GLY,104,7.54,,170.85,44.48,,108.1 -1MYWA,ASN,105,7.79,5.75,174.95,51.51,43.67,110.93 -1MYWA,TYR,106,9.11,5.93,175.1,52.72,40.7,116.16 -1MYWA,LYS,107,9.22,5.17,176.95,56.04,34.54,122.27 -1MYWA,THR,108,9.31,5.51,173.65,59.7,71.12,115.24 -1MYWA,ARG,109,8.68,4.7,173.25,56.95,32.25,123.54 -1MYWA,ALA,110,8.9,5.83,176.15,49.82,24.74,131.03 -1MYWA,GLU,111,8.65,,174.25,55.84,31.83,120.0 -1MYWA,VAL,112,8.48,5.03,174.35,60.59,31.7,125.16 -1MYWA,LYS,113,8.29,4.42,174.6,55.09,34.99,119.37 -1MYWA,PHE,114,7.63,4.86,176.95,59.58,40.05,117.93 -1MYWA,GLU,115,9.16,4.43,176.55,55.75,,124.41 -1MYWA,GLY,116,8.73,,174.35,47.05,,115.47 -1MYWA,ASP,117,8.5,4.63,175.25,54.63,41.38,125.95 -1MYWA,THR,118,7.59,4.27,171.35,62.43,71.41,115.1 -1MYWA,LEU,119,8.51,3.81,174.35,53.89,42.01,130.17 -1MYWA,VAL,120,8.85,5.19,173.85,59.97,33.87,124.21 -1MYWA,ASN,121,8.29,5.42,173.75,50.92,40.92,121.12 -1MYWA,ARG,122,8.54,5.18,176.6,56.24,31.26,124.73 -1MYWA,ILE,123,9.24,4.91,175.45,61.54,43.31,124.24 -1MYWA,GLU,124,8.93,5.02,174.45,55.34,32.72,127.36 -1MYWA,LEU,125,8.53,4.89,174.85,54.59,46.23,126.45 -1MYWA,LYS,126,9.05,,175.65,54.73,,128.71 -1MYWA,GLY,127,10.29,,172.25,45.51,,115.69 -1MYWA,ILE,128,8.94,5.19,172.65,59.98,43.06,124.62 -1MYWA,ASP,129,8.45,4.17,175.45,55.87,37.9,114.74 -1MYWA,PHE,130,8.49,4.44,177.65,59.56,39.28,115.2 -1MYWA,LYS,131,9.73,4.28,179.25,55.64,33.17,123.23 -1MYWA,GLU,132,9.29,3.79,175.45,59.94,28.97,127.16 -1MYWA,ASP,133,8.18,4.56,176.65,52.48,,113.52 -1MYWA,GLY,134,7.06,,174.4,44.37,,104.35 -1MYWA,ASN,135,9.06,4.06,175.0,55.71,38.36,113.74 -1MYWA,ILE,136,7.11,,176.2,64.23,35.88,116.2 -1MYWA,LEU,137,8.94,3.8,178.25,56.75,,118.04 -1MYWA,GLY,138,7.01,,173.95,45.0,,103.1 -1MYWA,HIS,139,7.38,,175.15,58.26,28.15,115.73 -1MYWA,LYS,140,7.66,4.58,175.65,55.05,32.25,114.97 -1MYWA,LEU,141,7.22,,,54.7,40.91,117.43 -1MYWA,GLU,142,7.91,,,,,121.45 -1MYWA,TYR,143,8.3,,,,, -1MYWA,ASN,144,,,,,, -1MYWA,TYR,145,,,,,, -1MYWA,ASN,146,,,,,, -1MYWA,SER,147,8.13,,172.45,,,115.2 -1MYWA,HIS,148,9.02,4.96,172.75,,,125.32 -1MYWA,ASN,149,8.41,5.76,,51.21,40.57,118.24 -1MYWA,VAL,150,9.14,,,61.83,33.43,121.77 -1MYWA,TYR,151,7.57,,175.3,60.5,33.4,126.87 -1MYWA,ILE,152,8.8,,175.05,60.53,39.99, -1MYWA,THR,153,,,176.05,59.6,72.05, -1MYWA,ALA,154,9.0,4.32,176.75,53.05,19.72,125.33 -1MYWA,ASP,155,8.78,4.75,,52.41,41.23,122.38 -1MYWA,LYS,156,8.74,,,59.44,31.79,123.05 -1MYWA,GLN,157,8.32,,177.15,58.48,28.43,117.72 -1MYWA,LYS,158,7.15,4.26,175.55,55.16,32.4,116.11 -1MYWA,ASN,159,7.81,4.18,172.15,54.42,,118.34 -1MYWA,GLY,160,7.19,,173.05,44.93,,99.16 -1MYWA,ILE,161,7.63,4.84,174.65,58.29,42.87,110.55 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+202,1MYWA,233,VAL,174.6,59.53,32.53,,,,,,,,,,,,,,,,,1.116,,,,,,,,,,,,,,,,,,,,,,,,,,,, +203,1MYWA,234,THR,172.4,59.545,71.705,,,,,,,,,,,,,,,7.892,3.93,,,,,,,,,,,,,,,,,,,,,,,,,120.124,,,, +204,1MYWA,235,ALA,175.3,50.795,18.92,,,,,,,,,,,,,,,8.014,4.705,0.197,,,,,,,,,,,,,,,,,,,,,,,,126.999,,,, +205,1MYWA,236,ALA,175.6,51.455,21.485,,,,,,,,,,,,,,,8.595,4.216,0.839,,,,,,,,,,,,,,,,,,,,,,,,121.307,,,, +206,1MYWA,237,GLY,173.9,45.17,,,,,,,,,,,,,,,,8.075,3.9935,,,,,,,,,,,,,,,,,,,,,,,,,103.606,,,, +207,1MYWA,238,ILE,,60.265,,,,,,,,,,,,,,,,6.925,,,,,,,,,,,,,,,,,,,,,,,,,,119.074,,,, +208,1MYWA,239,THR,173.25,60.765,70.63,,,,,,,,,,,,,,,8.686,4.563,4.115,,,,,,,,,,,,,,,,,,,,,,,,118.904,,,, +209,1MYWA,240,LEU,177.35,55.35,41.975,,24.246,25.332,,,,,,,,,,,,8.051,4.074,,,,0.78,0.425,,,,,,,,,,,,,,,,,,,,125.31,,,, +210,1MYWA,241,GLY,174.4,45.06,,,,,,,,,,,,,,,,8.452,3.847,,,,,,,,,,,,,,,,,,,,,,,,,110.899,,,, +211,1MYWA,242,MET,176.0,55.765,32.39,,,,,,,,,,,,,,,8.027,,,,,,,,,,,,,,,,,,,,,,,,,,119.797,,,, +212,1MYWA,243,ASP,176.4,54.53,40.81,,,,,,,,,,,,,,,8.297,,,2.537,,,,,,,,,,,,,,,,,,,,,,,120.422,,,, +213,1MYWA,244,GLU,176.3,56.59,40.8,,,,,,,,,,,,,,,8.134,4.104,,1.837,1.837,,,,,,,,,,,,,,,,,,,,,,120.172,,,, +214,1MYWA,245,LEU,177.05,55.36,41.66,,27.041,24.516,,,,,,,,,,,,7.892,4.088,,1.226,1.226,1.414,0.825,,,,,,,,,,,,,,,,,,,,121.297,,,, +215,1MYWA,246,TYR,174.7,57.38,38.015,,,,,,,,,,,,,,,7.829,4.486,,3.037,2.781,,,,,,,,,,,,,,,,,,,,,,119.354,,,, +216,1MYWA,247,LYS,,57.48,33.24,,,,,,,,,,,,,,,7.468,,,,,,,,,,,,,,,,,,,,,,,,,,127.067,,,, diff --git a/train_model/test_targets/1N3ZA.csv b/train_model/test_targets/1N3ZA.csv index 75dd691..54519ce 100644 --- a/train_model/test_targets/1N3ZA.csv +++ b/train_model/test_targets/1N3ZA.csv @@ -1,118 +1,124 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1N3ZA,LYS,1,,,,,, -1N3ZA,GLU,2,8.45,4.34,,,,125.26 -1N3ZA,SER,3,8.76,4.47,,,,123.76 -1N3ZA,ALA,4,8.96,4.18,,,,124.56 -1N3ZA,ALA,5,8.66,4.35,,,,121.06 -1N3ZA,ALA,6,8.01,4.18,,,,122.96 -1N3ZA,LYS,7,8.74,3.98,,,,122.26 -1N3ZA,PHE,8,8.06,4.35,,,,119.76 -1N3ZA,GLU,9,7.92,3.72,,,,119.16 -1N3ZA,ARG,10,8.32,4.17,,,,120.06 -1N3ZA,GLN,11,8.43,3.76,,,,111.36 -1N3ZA,HIS,12,7.71,4.9,,,,105.76 -1N3ZA,MET,13,8.04,5.42,,,,116.36 -1N3ZA,ASP,14,8.8,4.99,,,,123.06 -1N3ZA,SER,15,8.95,4.18,,,,121.06 -1N3ZA,GLY,16,8.59,,,,,110.86 -1N3ZA,SER,22,8.28,4.55,,,,116.16 -1N3ZA,SER,23,8.38,4.5,,,,118.36 -1N3ZA,ASN,24,8.48,4.9,,,,119.66 -1N3ZA,TYR,25,7.76,3.91,,,,120.76 -1N3ZA,CYS,26,7.8,3.76,,,,114.46 -1N3ZA,ASN,27,7.77,4.37,,,,119.56 -1N3ZA,LEU,28,7.43,4.05,,,,119.26 -1N3ZA,MET,29,8.47,4.14,,,,117.26 -1N3ZA,MET,30,8.67,4.27,,,,116.16 -1N3ZA,ARG,33,8.1,4.45,,,,116.06 -1N3ZA,LYS,34,7.69,4.34,,,,110.26 -1N3ZA,MET,35,8.2,4.72,,,,115.86 -1N3ZA,THR,36,7.56,5.23,,,,106.86 -1N3ZA,GLN,37,7.33,4.51,,,,120.26 -1N3ZA,GLY,38,8.35,,,,,117.56 -1N3ZA,LYS,39,7.22,3.53,,,,116.16 -1N3ZA,CYS,40,8.89,4.67,,,, -1N3ZA,LYS,41,7.9,4.53,,,,129.46 -1N3ZA,PRO,42,,4.56,,,, -1N3ZA,VAL,43,6.97,5.29,,,,110.96 -1N3ZA,ASN,44,8.74,4.76,,,,119.76 -1N3ZA,THR,45,6.94,5.13,,,,119.86 -1N3ZA,PHE,46,9.32,4.9,,,,124.36 -1N3ZA,VAL,47,9.33,4.19,,,,120.66 -1N3ZA,HIS,48,8.77,5.3,,,,124.46 -1N3ZA,GLU,49,6.56,4.72,,,,116.26 -1N3ZA,SER,50,9.59,4.19,,,,116.66 -1N3ZA,LEU,51,8.78,4.05,,,,123.26 -1N3ZA,ALA,52,8.46,3.93,,,,119.66 -1N3ZA,ASP,53,7.83,4.35,,,,119.46 -1N3ZA,VAL,54,7.88,3.68,,,,120.96 -1N3ZA,LYS,55,9.0,3.62,,,,119.16 -1N3ZA,ALA,56,7.53,3.97,,,,119.36 -1N3ZA,VAL,57,7.58,3.18,,,,120.16 -1N3ZA,CYS,58,6.81,3.49,,,,112.26 -1N3ZA,SER,59,7.48,4.55,,,,112.36 -1N3ZA,GLN,60,7.7,4.56,,,,123.56 -1N3ZA,LYS,61,7.54,4.22,,,,121.56 -1N3ZA,LYS,62,8.41,4.06,,,,129.06 -1N3ZA,VAL,63,8.32,4.48,,,,120.86 -1N3ZA,THR,64,7.96,4.26,,,,116.06 -1N3ZA,CYS,65,8.79,4.43,,,,123.96 -1N3ZA,LYS,66,,,,,, -1N3ZA,ASN,67,,,,,, -1N3ZA,GLY,68,,,,,, -1N3ZA,GLN,69,8.12,4.32,,,,119.26 -1N3ZA,THR,70,8.55,4.46,,,,111.76 -1N3ZA,ASN,71,8.22,4.82,,,,118.76 -1N3ZA,CYS,72,7.48,5.38,,,,117.26 -1N3ZA,TYR,73,8.98,5.09,,,,119.06 -1N3ZA,GLN,74,9.48,5.38,,,,122.36 -1N3ZA,SER,75,9.29,4.68,,,,121.96 -1N3ZA,LYS,76,8.94,4.18,,,,126.46 -1N3ZA,SER,77,8.59,4.84,,,,113.46 -1N3ZA,THR,78,8.13,3.22,,,,113.06 -1N3ZA,MET,79,8.51,4.62,,,,120.46 -1N3ZA,ARG,80,9.51,4.34,,,,121.96 -1N3ZA,ILE,81,8.64,5.26,,,,119.76 -1N3ZA,THR,82,9.26,5.01,,,,118.36 -1N3ZA,ASP,83,9.24,5.01,,,,127.06 -1N3ZA,CYS,84,8.81,5.91,,,,121.36 -1N3ZA,ARG,85,8.2,5.39,,,,121.36 -1N3ZA,GLU,86,8.76,4.26,,,,127.86 -1N3ZA,THR,87,8.12,4.49,,,,114.86 -1N3ZA,GLY,88,8.77,,,,,106.96 -1N3ZA,SER,89,7.6,4.47,,,,112.16 -1N3ZA,SER,90,6.99,3.91,,,,117.46 -1N3ZA,LYS,91,7.53,4.41,,,, -1N3ZA,TYR,92,9.29,3.68,,,,131.06 -1N3ZA,PRO,93,,3.01,,,, -1N3ZA,ASN,94,8.82,4.91,,,,130.16 -1N3ZA,CYS,95,7.69,4.76,,,,121.56 -1N3ZA,ALA,96,8.63,4.71,,,,128.56 -1N3ZA,TYR,97,9.37,4.88,,,,117.56 -1N3ZA,LYS,98,9.43,4.72,,,,124.76 -1N3ZA,THR,99,9.05,5.21,,,,125.86 -1N3ZA,THR,100,8.86,4.61,,,,123.66 -1N3ZA,GLN,101,8.82,5.16,,,,127.76 -1N3ZA,VAL,102,8.64,4.59,,,,120.66 -1N3ZA,GLU,103,8.07,5.39,,,,121.26 -1N3ZA,LYS,104,8.34,4.76,,,,121.46 -1N3ZA,HIS,105,9.2,4.38,,,,118.56 -1N3ZA,ILE,106,8.45,4.99,,,,113.36 -1N3ZA,ILE,107,8.31,5.26,,,,121.56 -1N3ZA,VAL,108,8.91,4.88,,,,117.36 -1N3ZA,ALA,109,8.71,5.26,,,,121.86 -1N3ZA,CYS,110,8.8,5.65,,,,119.56 -1N3ZA,GLY,111,9.11,,,,,110.36 -1N3ZA,GLY,112,8.21,,,,, -1N3ZA,LYS,113,7.77,4.37,,,,117.76 -1N3ZA,PRO,114,,4.59,,,, -1N3ZA,SER,115,8.2,3.92,,,, -1N3ZA,VAL,116,8.51,4.84,,,,119.76 -1N3ZA,PRO,117,,4.49,,,, -1N3ZA,VAL,118,8.93,4.49,,,, -1N3ZA,HIS,119,7.62,5.25,,,,120.46 -1N3ZA,PHE,120,,4.26,,,, -1N3ZA,ASP,121,8.64,4.64,,,,130.56 -1N3ZA,ALA,122,7.42,4.45,,,,116.16 -1N3ZA,SER,123,8.09,5.3,,,, -1N3ZA,VAL,124,8.68,4.29,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1N3ZA,3,GLU,,,,,,,,,,,,,,,,,,8.45,4.34,,2.06,1.88,,,,,,,,,,,,,,,,2.41,2.17,,,,,125.4,,,, +1,1N3ZA,4,SER,,,,,,,,,,,,,,,,,,8.76,4.47,,4.34,4.09,,,,,,,,,,,,,,,,,,,,,,123.9,,,, +2,1N3ZA,5,ALA,,,,,,,,,,,,,,,,,,8.96,4.18,1.57,,,,,,,,,,,,,,,,,,,,,,,,124.7,,,, +3,1N3ZA,6,ALA,,,,,,,,,,,,,,,,,,8.66,4.35,1.45,,,,,,,,,,,,,,,,,,,,,,,,121.2,,,, +4,1N3ZA,7,ALA,,,,,,,,,,,,,,,,,,8.01,4.18,1.57,,,,,,,,,,,,,,,,,,,,,,,,123.1,,,, +5,1N3ZA,8,LYS,,,,,,,,,,,,,,,,,,8.74,3.98,,1.97,1.8,,,,,,,,,,,,,,,,1.57,1.43,,,,,122.4,,,, +6,1N3ZA,9,PHE,,,,,,,,,,,,,,,,,,8.06,4.35,,3.46,2.93,6.98,6.98,,,,,6.83,6.83,,,,,,,,,,,7.0,,,119.9,,,, +7,1N3ZA,10,GLU,,,,,,,,,,,,,,,,,,7.92,3.72,,2.72,2.22,,,,,,,,,,,,,,,,,,,,,,119.3,,,, +8,1N3ZA,11,ARG,,,,,,,,,,,,,,,,,,8.32,4.17,,1.97,1.86,,3.19,,,3.08,9.68,,,,,,,,,,1.57,,,,,,120.2,,83.3,, +9,1N3ZA,12,GLN,,,,,,,,,,,,,,,,,,8.43,3.76,,1.34,0.97,,,,,,,,,,,,,,,,2.6,2.02,,,,,111.5,,,, +10,1N3ZA,13,HIS,,,,,,,,,,,,,,,,,,7.71,4.9,,2.5,1.75,,6.56,,,,,7.38,,,,,,,,,,,,,,,105.9,,,, +11,1N3ZA,14,MET,,,,,,,,,,,,,,,,,,8.04,5.42,,2.76,2.22,,,,,,1.94,,,,,,,,,,2.32,,,,,,116.5,,,, +12,1N3ZA,15,ASP,,,,,,,,,,,,,,,,,,8.8,4.99,,2.35,2.3,,,,,,,,,,,,,,,,,,,,,,123.2,,,, +13,1N3ZA,16,SER,,,,,,,,,,,,,,,,,,8.95,4.18,,3.81,3.67,,,,,,,,,,,,,,,,,,,,,,121.2,,,, +14,1N3ZA,17,GLY,,,,,,,,,,,,,,,,,,8.59,3.98,,,,,,,,,,,,,,,,,,,,,,,,,111.0,,,, +15,1N3ZA,18,ASN,,,,,,,,,,,,,,,,,,7.98,4.63,,2.64,2.58,,,7.8,6.78,,,,,,,,,,,,,,,,,,118.7,113.9,,, +16,1N3ZA,19,SER,,,,,,,,,,,,,,,,,,8.29,4.17,,3.63,3.58,,,,,,,,,,,,,,,,,,,,,,116.9,,,, +17,1N3ZA,20,PRO,,,,,,,,,,,,,,,,,,,4.18,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +18,1N3ZA,21,SER,,,,,,,,,,,,,,,,,,8.12,4.32,,3.78,3.62,,,,,,,,,,,,,,,,,,,,,,114.9,,,, +19,1N3ZA,22,SER,,,,,,,,,,,,,,,,,,8.41,4.36,,3.9,3.9,,,,,,,,,,,,,,,,,,,,,,118.1,,,, +20,1N3ZA,23,SER,,,,,,,,,,,,,,,,,,8.28,4.55,,3.98,3.88,,,,,,,,,,,,,,,,,,,,,,116.3,,,, +21,1N3ZA,24,SER,,,,,,,,,,,,,,,,,,8.38,4.5,,4.06,3.94,,,,,,,,,,,,,,,,,,,,,,118.5,,,, +22,1N3ZA,25,ASN,,,,,,,,,,,,,,,,,,8.48,4.9,,2.93,2.75,,,7.66,7.18,,,,,,,,,,,,,,,,,,119.8,113.9,,, +23,1N3ZA,26,TYR,,,,,,,,,,,,,,,,,,7.76,3.91,,3.25,2.74,6.96,6.96,,,,,6.38,6.38,,,,,,,,,,,,,,120.9,,,, +24,1N3ZA,27,CYS,,,,,,,,,,,,,,,,,,7.8,3.76,,3.06,2.1,,,,,,,,,,,,,,,,,,,,,,114.6,,,, +25,1N3ZA,28,ASN,,,,,,,,,,,,,,,,,,7.77,4.37,,2.85,,,,7.63,6.95,,,,,,,,,,,,,,,,,,119.7,109.5,,, +26,1N3ZA,29,LEU,,,,,,,,,,,,,,,,,,7.43,4.05,,1.52,,0.74,0.74,,,,,,,,,,1.35,,,,,,,,,,119.4,,,, +27,1N3ZA,30,MET,,,,,,,,,,,,,,,,,,8.47,4.14,,0.81,0.81,,,,,,,,,,,,,,,,2.31,1.33,,,,,117.4,,,, +28,1N3ZA,31,MET,,,,,,,,,,,,,,,,,,8.67,4.27,,1.64,1.35,,,,,,,,,,,,,,,,2.3,0.46,,,,,116.3,,,, +29,1N3ZA,32,CYS,,,,,,,,,,,,,,,,,,6.59,4.7,,3.35,3.12,,,,,,,,,,,,,,,,,,,,,,115.5,,,, +30,1N3ZA,33,CYS,,,,,,,,,,,,,,,,,,9.45,4.39,,3.16,3.1,,,,,,,,,,,,,,,,,,,,,,123.4,,,, +31,1N3ZA,34,ARG,,,,,,,,,,,,,,,,,,8.1,4.45,,2.38,1.89,,3.43,,,3.09,7.29,,,,,,,,,,1.84,1.72,,,,,116.2,,83.8,, +32,1N3ZA,35,LYS,,,,,,,,,,,,,,,,,,7.69,4.34,,2.18,1.94,,1.68,,,1.58,,,,,,,,,,,1.41,1.26,,,,,110.4,,,, +33,1N3ZA,36,MET,,,,,,,,,,,,,,,,,,8.2,4.72,,2.33,1.99,,,,,,,,,,,,,,,,2.57,2.18,,,,,116.0,,,, +34,1N3ZA,37,THR,,,,,,,,,,,,,,,,,,7.56,5.23,4.79,,,,,,,,,,,,,,,,,,1.15,,,,,,107.0,,,, +35,1N3ZA,38,GLN,,,,,,,,,,,,,,,,,,7.33,4.51,,2.04,2.04,,,,,,,,,,7.39,6.47,,,,,2.35,2.35,,,,,120.4,,,,111.8 +36,1N3ZA,39,GLY,,,,,,,,,,,,,,,,,,8.35,3.68,,,,,,,,,,,,,,,,,,,,,,,,,117.7,,,, +37,1N3ZA,40,LYS,,,,,,,,,,,,,,,,,,7.22,3.53,,1.59,1.48,,1.49,,,,,,2.82,,,,,,,,1.11,0.93,,,,,116.3,,,, +38,1N3ZA,41,CYS,,,,,,,,,,,,,,,,,,8.89,4.67,,2.98,2.76,,,,,,,,,,,,,,,,,,,,,,118.8,,,, +39,1N3ZA,42,LYS,,,,,,,,,,,,,,,,,,7.9,4.53,,1.66,,,,,,,,,,,,,,,,,,,,,,,129.6,,,, +40,1N3ZA,43,PRO,,,,,,,,,,,,,,,,,,,4.56,,2.47,2.07,,4.02,,,3.89,,,,,,,,,,,2.17,,,,,,,,,, +41,1N3ZA,44,VAL,,,,,,,,,,,,,,,,,,6.97,5.29,2.12,,,,,,,,,,,,,,,0.95,,,0.95,,,,,,111.1,,,, +42,1N3ZA,45,ASN,,,,,,,,,,,,,,,,,,8.74,4.76,,2.35,2.1,,,6.76,4.19,,,,,,,,,,,,,,,,,,119.9,115.1,,, +43,1N3ZA,46,THR,,,,,,,,,,,,,,,,,,6.94,5.13,2.25,,,,,,,,,,,,,,,,,,0.73,,,,,,120.0,,,, +44,1N3ZA,47,PHE,,,,,,,,,,,,,,,,,,9.32,4.9,,2.7,2.58,6.81,6.81,,,,,6.87,6.87,,,,,,,,,,,6.48,,,124.5,,,, +45,1N3ZA,48,VAL,,,,,,,,,,,,,,,,,,9.33,4.19,2.47,,,,,,,,,,,,,,,0.99,,,0.87,,,,,,120.8,,,, +46,1N3ZA,49,HIS,,,,,,,,,,,,,,,,,,8.77,5.3,,3.43,2.79,,6.54,,,,,7.94,,,,,,,,,,,,,,,124.6,,,, +47,1N3ZA,50,GLU,,,,,,,,,,,,,,,,,,6.56,4.72,,1.45,1.45,,,,,,,,,,,,,,,,2.55,2.55,,,,,116.4,,,, +48,1N3ZA,51,SER,,,,,,,,,,,,,,,,,,9.59,4.19,,4.25,4.05,,,,,,,,,,,,,,,,,,,,,,116.8,,,, +49,1N3ZA,52,LEU,,,,,,,,,,,,,,,,,,8.78,4.05,,1.74,1.74,1.06,0.98,,,,,,,,,,1.58,,,,,,,,,,123.4,,,, +50,1N3ZA,53,ALA,,,,,,,,,,,,,,,,,,8.46,3.93,1.36,,,,,,,,,,,,,,,,,,,,,,,,119.8,,,, +51,1N3ZA,54,ASP,,,,,,,,,,,,,,,,,,7.83,4.35,,2.91,2.44,,,,,,,,,,,,,,,,,,,,,,119.6,,,, +52,1N3ZA,55,VAL,,,,,,,,,,,,,,,,,,7.88,3.68,2.14,,,,,,,,,,,,,,,1.03,,,1.03,,,,,,121.1,,,, +53,1N3ZA,56,LYS,,,,,,,,,,,,,,,,,,9.0,3.62,,1.82,1.81,,,,,,,,,,,,,,,,1.66,1.14,,,,,119.3,,,, +54,1N3ZA,57,ALA,,,,,,,,,,,,,,,,,,7.53,3.97,1.44,,,,,,,,,,,,,,,,,,,,,,,,119.5,,,, 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+119,1N3ZA,122,ASP,,,,,,,,,,,,,,,,,,8.64,4.64,,2.25,2.08,,,,,,,,,,,,,,,,,,,,,,130.7,,,, +120,1N3ZA,123,ALA,,,,,,,,,,,,,,,,,,7.42,4.45,1.31,,,,,,,,,,,,,,,,,,,,,,,,116.3,,,, +121,1N3ZA,124,SER,,,,,,,,,,,,,,,,,,8.09,5.3,,3.82,3.76,,,,,,,,,,,,,,,,,,,,,,111.9,,,, +122,1N3ZA,125,VAL,,,,,,,,,,,,,,,,,,8.68,4.29,1.98,,,,,,,,,,,,,,,0.77,,,0.73,,,,,,123.8,,,, diff --git a/train_model/test_targets/1NAQF.csv b/train_model/test_targets/1NAQF.csv index a7d50f3..3128288 100644 --- a/train_model/test_targets/1NAQF.csv +++ b/train_model/test_targets/1NAQF.csv @@ -1,106 +1,113 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1NAQF,ASN,8,8.36,4.61,175.49,53.5,39.15,121.49 -1NAQF,THR,9,8.12,4.26,174.03,61.57,69.94,113.86 -1NAQF,ALA,10,8.14,4.31,176.77,52.77,19.08,126.4 -1NAQF,SER,11,8.87,,172.98,58.79,65.46,117.85 -1NAQF,VAL,12,8.42,,174.54,59.8,36.12,113.88 -1NAQF,VAL,13,8.77,,174.1,60.01,34.7,117.92 -1NAQF,VAL,14,9.24,,175.22,59.86,34.55,125.29 -1NAQF,LEU,15,9.16,4.87,175.02,53.33,43.22,127.91 -1NAQF,CYS,16,7.74,,172.91,56.37,30.17,120.27 -1NAQF,THR,17,7.55,,173.1,59.67,71.95,117.17 -1NAQF,ALA,18,8.61,,175.12,48.6,21.78,122.84 -1NAQF,PRO,19,,,174.94,64.38,32.29,129.8 -1NAQF,ASP,20,6.91,4.56,175.48,52.4,42.01,109.57 -1NAQF,GLU,21,9.28,,177.56,61.09,29.95,121.63 -1NAQF,ALA,22,8.48,,180.9,55.36,17.7,123.72 -1NAQF,THR,23,8.74,3.82,176.19,66.46,67.8,116.59 -1NAQF,ALA,24,8.02,3.79,178.59,55.52,19.38,123.92 -1NAQF,GLN,25,8.49,3.58,177.74,59.77,27.46,116.88 -1NAQF,ASP,26,7.88,,178.89,57.53,41.48,121.32 -1NAQF,LEU,27,8.43,,178.65,57.72,42.59,119.78 -1NAQF,ALA,28,8.09,,177.96,54.6,18.86,118.93 -1NAQF,ALA,29,8.65,,180.74,55.63,17.82,119.13 -1NAQF,LYS,30,7.76,4.69,178.71,59.09,31.83,118.43 -1NAQF,VAL,31,7.6,3.92,178.32,64.73,30.92,111.13 -1NAQF,LEU,32,8.28,5.55,181.08,57.39,41.03,122.99 -1NAQF,ALA,33,8.18,4.44,180.01,55.12,17.81,125.16 -1NAQF,GLU,34,7.31,,174.73,56.03,30.18,114.68 -1NAQF,LYS,35,7.74,,174.71,57.57,28.97,114.56 -1NAQF,LEU,36,7.86,,176.3,54.27,44.95,112.96 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-1NAQF,GLN,58,8.12,5.35,175.1,53.78,31.72,118.9 -1NAQF,GLU,59,8.94,,174.85,54.21,33.66,123.6 -1NAQF,TYR,60,8.76,,175.59,58.37,38.62,125.94 -1NAQF,GLU,61,8.29,,173.61,54.39,34.52,121.76 -1NAQF,VAL,62,8.76,,176.64,60.41,34.5,118.17 -1NAQF,GLN,63,8.59,,174.07,55.07,30.55,127.45 -1NAQF,MET,64,9.35,,176.25,54.33,35.86,126.43 -1NAQF,ILE,65,9.22,,176.39,61.18,40.2,122.54 -1NAQF,LEU,66,10.1,,175.27,54.53,44.39,128.47 -1NAQF,LYS,67,8.04,,175.53,56.39,33.12,121.96 -1NAQF,THR,68,8.34,4.5,171.84,59.95,68.73,119.25 -1NAQF,THR,69,8.06,,177.05,58.9,72.25,110.48 -1NAQF,VAL,70,8.86,3.62,178.49,65.78,31.83,121.49 -1NAQF,SER,71,7.98,4.74,175.29,60.34,62.97,114.07 -1NAQF,HIS,72,7.66,,175.61,56.36,31.17,118.22 -1NAQF,GLN,73,7.52,,175.62,60.24,27.31,120.1 -1NAQF,GLN,74,8.41,4.74,177.91,59.09,27.64,121.74 -1NAQF,ALA,75,8.49,4.74,181.44,54.6,18.64,123.19 -1NAQF,LEU,76,8.67,,177.83,58.6,39.9,120.1 -1NAQF,LEU,77,8.1,,179.15,59.41,40.28,120.29 -1NAQF,GLU,78,8.2,4.33,178.94,59.3,29.42,117.9 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+59,1NAQF,60,TYR,175.61,58.34,38.59,,,,,,,,,,,,,,,8.76,,,,,,,,,,,,,,,,,,,,,,,,,,126.03,,,, +60,1NAQF,61,GLU,173.63,54.36,34.49,,,,,,,,,,,,,,,8.29,,,2.65,,,,,,,,,,,,,,,,,,,,,,,121.85,,,, +61,1NAQF,62,VAL,176.66,60.38,34.47,,,,,,,,,20.6,,,,,,8.76,,,,,,,,,,,,,,,,,,,,,,,,,,118.26,,,, +62,1NAQF,63,GLN,174.09,55.04,30.52,,,,,,,,,,,,,,,8.59,,,,,,,,,,,,,,,,,,,,,,,,,,127.54,,,, +63,1NAQF,64,MET,176.27,54.3,35.83,,,,,,,,,,,,,,,9.35,,,,,,,,,,,,,,,,,,,,,,,,,,126.52,,,, +64,1NAQF,65,ILE,176.41,61.15,40.17,,,,,,,,,32.77,,,,,,9.22,,,,,,,,,,,,,,,,,,,,,,,,,,122.63,,,, +65,1NAQF,66,LEU,175.29,54.5,44.36,,26.53,23.52,,,,,,,,,,,,10.1,,,,,,,,,,,,,,,,,,,,,,,,,,128.56,,,, +66,1NAQF,67,LYS,175.55,56.36,33.09,,,,,,,,,,,,,,,8.04,,,,,,,,,,,,,,,,,,,,,,,,,,122.05,,,, +67,1NAQF,68,THR,171.86,59.92,68.7,,,,,,,,,,21.87,,,,,8.34,4.5,,,,,,,,,,,,,,,,,,,,,,,,,119.34,,,, +68,1NAQF,69,THR,177.07,58.87,72.22,,,,,,,,,,21.07,,,,,8.06,,4.54,,,,,,,,,,,,,,,,,,,,,,,,110.57,,,, 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+107,1NAQF,108,ASN,178.11,56.66,39.57,,,,,,,,176.34,,,,,,,7.55,,,,,,,6.97,7.39,,,,,,,,,,,,,,,,,,114.75,112.72,,, +108,1NAQF,109,ALA,179.78,54.5,17.94,,,,,,,,,,,,,,,8.17,4.07,0.85,,,,,,,,,,,,,,,,,,,,,,,,122.25,,,, +109,1NAQF,110,SER,173.7,60.6,63.09,,,,,,,,,,,,,,,7.56,,,,,,,,,,,,,,,,,,,,,,,,,,114.05,,,, +110,1NAQF,111,LEU,176.31,53.56,42.06,,,,,,,,,,,,,,,6.69,4.69,,,,,,,,,,,,,,,,,,,,,,,,,119.08,,,, +111,1NAQF,112,ARG,,58.45,,,,,,,,,,,,,,,,7.44,,,,,,,,,,,,,,,,,,,,,,,,,,125.8,,,, diff --git a/train_model/test_targets/1NBPA.csv b/train_model/test_targets/1NBPA.csv index 9e97014..e46c712 100644 --- a/train_model/test_targets/1NBPA.csv +++ b/train_model/test_targets/1NBPA.csv @@ -1,122 +1,134 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1NBPA,SER,6,8.37,4.44,,59.26,63.37,118.03 -1NBPA,THR,7,8.14,4.18,,64.3,68.95,117.57 -1NBPA,LYS,8,8.05,4.14,,58.06,31.77,122.46 -1NBPA,LYS,9,7.96,4.02,,59.26,31.77,120.06 -1NBPA,THR,10,7.88,3.86,,66.56,68.29,116.6 -1NBPA,GLN,11,8.35,3.68,,60.32,28.31,120.83 -1NBPA,LEU,12,7.98,4.03,,57.53,41.59,119.17 -1NBPA,GLN,13,8.09,4.31,,58.99,28.84,118.79 -1NBPA,LEU,14,8.37,4.03,,58.06,42.65,120.26 -1NBPA,GLU,15,8.6,3.93,,58.99,28.84,119.34 -1NBPA,HIS,16,8.12,4.43,,57.93,28.18,119.17 -1NBPA,LEU,17,8.5,4.03,,58.33,41.06,122.94 -1NBPA,LEU,18,8.58,3.94,,59.26,41.86,120.38 -1NBPA,LEU,19,7.98,4.15,,57.27,41.33,119.47 -1NBPA,ASP,20,8.17,4.4,,57.93,,119.21 -1NBPA,LEU,21,8.4,3.93,,58.33,42.12,118.72 -1NBPA,GLN,22,8.85,3.92,,59.39,28.84,118.86 -1NBPA,MET,23,8.63,4.15,,59.26,33.23,119.62 -1NBPA,ILE,24,7.72,3.68,,65.9,38.01,119.49 -1NBPA,LEU,25,8.18,3.84,,58.2,41.59,120.43 -1NBPA,ASN,26,8.78,4.4,,55.54,38.41,116.13 -1NBPA,GLY,27,7.73,,,46.37,,106.39 -1NBPA,ILE,28,7.77,4.14,,62.31,38.54,116.22 -1NBPA,ASN,29,8.19,4.75,,53.55,38.54,119.07 -1NBPA,ASN,30,,,,,, -1NBPA,CYS,31,,,,,, -1NBPA,LYS,32,,,,,, -1NBPA,ASN,33,7.8,4.96,,50.89,39.73,119.81 -1NBPA,PRO,34,,4.5,,64.3,32.3, -1NBPA,LYS,35,8.12,4.45,,56.34,32.3,116.85 -1NBPA,LEU,36,7.73,4.24,,57.93,41.59,122.02 -1NBPA,THR,37,8.03,3.93,,65.9,68.42,111.74 -1NBPA,ARG,38,7.71,4.24,,57.93,29.64,120.39 -1NBPA,MET,39,8.38,4.15,,59.26,33.49,119.6 -1NBPA,LEU,40,8.03,4.57,,56.2,41.33,117.27 -1NBPA,THR,41,7.62,4.23,,62.98,70.01,108.83 -1NBPA,PHE,42,7.03,4.23,,58.86,39.73,121.49 -1NBPA,LYS,43,8.31,4.42,,55.67,33.36,123.93 -1NBPA,PHE,44,9.02,4.07,,57.53,41.33,121.13 -1NBPA,TYR,45,7.68,4.81,,57.4,39.6,119.63 -1NBPA,MET,46,9.75,5.28,,51.42,33.76,122.22 -1NBPA,PRO,47,,4.75,,62.05,31.9, -1NBPA,LYS,48,8.72,3.85,,59.26,32.56,123.74 -1NBPA,LYS,49,7.7,4.14,,55.27,34.69,115.54 -1NBPA,ALA,50,8.29,4.44,,51.29,17.69,126.41 -1NBPA,THR,51,9.96,4.67,,62.18,71.34,115.71 -1NBPA,GLU,52,9.07,4.81,,54.48,33.76,123.39 -1NBPA,LEU,53,8.89,4.09,,58.99,40.53,121.78 -1NBPA,LYS,54,8.4,4.26,,58.06,30.84,115.22 -1NBPA,HIS,55,7.93,4.56,,58.06,30.7,119.03 -1NBPA,LEU,56,8.48,3.83,,57.27,41.59,120.23 -1NBPA,GLN,57,8.0,3.91,,58.99,29.24,121.65 -1NBPA,CYS,58,8.14,4.77,,56.34,,113.92 -1NBPA,LEU,59,6.9,3.88,,57.27,39.47,123.13 -1NBPA,GLU,60,7.65,3.67,,58.99,29.64,118.73 -1NBPA,GLU,61,7.86,4.16,,58.86,29.64,114.76 -1NBPA,GLU,62,7.6,4.73,,54.61,31.1,115.33 -1NBPA,LEU,63,7.51,4.16,,57.93,40.26,119.71 -1NBPA,LYS,64,8.46,4.44,,,,119.2 -1NBPA,PRO,65,,4.29,,65.5,30.04, -1NBPA,LEU,66,7.55,4.04,,58.99,41.86,117.96 -1NBPA,GLU,67,8.39,3.49,,60.32,29.64,120.36 -1NBPA,GLU,68,7.82,3.91,,58.99,28.84,117.18 -1NBPA,VAL,69,7.85,3.34,,66.16,30.97,119.17 -1NBPA,LEU,70,8.17,3.89,,58.06,41.06,118.88 -1NBPA,ASN,71,8.03,4.54,,55.54,38.27,117.37 -1NBPA,LEU,72,7.65,4.26,,56.34,42.12,119.39 -1NBPA,ALA,73,7.55,4.15,,51.95,19.02,120.36 -1NBPA,GLN,74,7.65,4.32,,56.6,28.98,117.61 -1NBPA,PHE,78,7.57,4.63,,57.27,40.53,119.71 -1NBPA,HIS,79,8.18,4.62,,56.34,28.98,119.21 -1NBPA,LEU,80,7.08,4.37,,53.81,43.72,119.13 -1NBPA,ARG,81,8.52,4.57,,,29.64,121.27 -1NBPA,PRO,82,,3.84,,66.3,32.3, -1NBPA,ARG,83,8.45,3.94,,58.99,30.44,115.34 -1NBPA,ASP,84,7.23,4.42,,57.27,40.0,118.91 -1NBPA,LEU,85,7.7,4.03,,58.06,42.12,121.71 -1NBPA,ILE,86,8.37,3.63,,62.71,35.35,118.21 -1NBPA,SER,87,8.0,4.25,,61.65,62.84,115.01 -1NBPA,ASN,88,7.76,4.43,,57.66,38.54,119.52 -1NBPA,ILE,89,8.13,3.46,,66.16,38.27,119.13 -1NBPA,ASN,90,8.5,4.11,,57.27,39.33,117.32 -1NBPA,VAL,91,7.93,3.63,,66.43,31.5,116.71 -1NBPA,ILE,92,7.69,3.69,,65.63,38.27,120.67 -1NBPA,VAL,93,8.68,3.42,,67.62,30.7,118.76 -1NBPA,LEU,94,8.14,3.87,,57.8,41.06,118.41 -1NBPA,GLU,95,7.74,4.04,,58.73,29.37,118.85 -1NBPA,LEU,96,8.21,4.18,,56.47,43.72,118.82 -1NBPA,LYS,97,8.33,4.07,,57.66,32.69,116.67 -1NBPA,GLY,98,7.52,,,45.31,,107.6 -1NBPA,PHE,103,8.07,4.56,,57.66,40.4,124.16 -1NBPA,MET,104,7.74,4.36,,53.81,33.36,124.85 -1NBPA,CYS,105,8.65,4.05,,57.53,,122.88 -1NBPA,GLU,106,8.06,4.38,,54.88,30.97,127.02 -1NBPA,TYR,107,8.7,4.99,,58.2,40.13,124.85 -1NBPA,ALA,108,8.91,4.33,,51.16,19.02,123.42 -1NBPA,ASP,109,8.6,4.52,,56.2,40.53,120.5 -1NBPA,GLU,110,7.65,4.54,,56.07,,117.61 -1NBPA,THR,111,8.22,4.42,,60.85,70.94,116.67 -1NBPA,ALA,112,8.92,5.05,,50.49,23.27,123.42 -1NBPA,THR,113,8.43,4.9,,60.98,72.54,109.58 -1NBPA,ILE,114,10.08,3.37,,62.98,37.21,118.48 -1NBPA,VAL,115,6.88,3.46,,66.69,31.77,120.63 -1NBPA,GLU,116,7.23,4.07,,58.99,30.04,120.77 -1NBPA,PHE,117,8.8,4.17,,61.12,39.6,121.09 -1NBPA,LEU,118,8.3,3.85,,58.2,42.12,119.08 -1NBPA,ASN,119,8.33,4.38,,56.73,38.27,116.33 -1NBPA,ARG,120,8.25,4.01,,57.8,29.11,120.7 -1NBPA,TRP,121,7.62,4.61,,60.32,29.51,120.98 -1NBPA,ILE,122,8.86,3.63,,67.09,37.87,125.42 -1NBPA,THR,123,8.2,4.0,,66.83,68.95,116.67 -1NBPA,PHE,124,8.04,4.33,,61.12,38.67,122.85 -1NBPA,CYS,125,8.27,3.81,,64.84,27.78,117.84 -1NBPA,GLN,126,8.33,3.9,,58.99,28.84,117.04 -1NBPA,SER,127,8.44,3.96,,61.38,63.11,116.07 -1NBPA,ILE,128,7.83,3.78,,63.11,36.28,121.43 -1NBPA,ILE,129,8.33,3.46,,66.43,38.01,122.13 -1NBPA,SER,130,7.68,4.15,,61.65,63.11,112.99 -1NBPA,THR,131,7.6,4.44,,62.31,69.75,111.11 -1NBPA,LEU,132,7.45,4.41,,55.27,41.86,123.15 -1NBPA,THR,133,7.46,4.11,,63.11,70.94,118.47 +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1NBPA,1,ALA,,50.52,17.32,,,,,,,,,,,,,,,,4.37,1.52,,,,,,,,,,,,,,,,,,,,,,,,,,,, +1,1NBPA,2,PRO,,62.74,31.93,49.99,,,,,,,27.01,,,,,,,,4.61,,1.86,1.86,,3.71,,,3.62,,,,,,,,,,,2.04,2.04,,,,,,,,, +2,1NBPA,3,THR,,61.81,69.25,,,,,,,,,,21.04,,,,,8.28,4.38,4.21,,,,,,,,,,,,,,,,,,1.2,,,,,,115.8,,,, +3,1NBPA,4,SER,,57.83,63.4,,,,,,,,,,,,,,,8.37,,,4.0,3.95,,,,,,,,,,,,,,,,,,,,,,119.55,,,, +4,1NBPA,5,SER,,58.62,63.14,,,,,,,,,,,,,,,8.5,4.42,,3.9,3.9,,,,,,,,,,,,,,,,,,,,,,119.11,,,, +5,1NBPA,6,SER,,58.89,63.0,,,,,,,,,,,,,,,8.37,4.44,,3.97,3.91,,,,,,,,,,,,,,,,,,,,,,119.11,,,, +6,1NBPA,7,THR,,63.93,68.58,,,,,,,,,,20.51,,,,,8.14,4.18,4.27,,,,,,,,,,,,,,,,,,1.28,,,,,,118.65,,,, +7,1NBPA,8,LYS,,57.69,31.4,28.74,,,41.89,,,,24.49,,,,,,,8.05,4.14,,1.84,1.84,,1.63,,,1.63,,,2.94,2.94,,,,,,,1.47,1.47,,,,,123.54,,,, +8,1NBPA,9,LYS,,58.89,31.4,28.47,,,41.89,,,,24.49,,,,,,,7.96,4.02,,1.88,1.88,,1.56,,,1.49,,,2.95,2.95,,,,,,,1.48,1.48,,,,,121.14,,,, +9,1NBPA,10,THR,,66.19,67.92,,,,,,,,,,21.57,,,,,7.88,3.86,4.17,,,,,,,,,,,,,,,,,,1.21,,,,,,117.68,,,, +10,1NBPA,11,GLN,,59.95,27.94,,,,,,,,33.52,,,,,,,8.35,3.68,,2.27,2.27,,,,,,,,,,7.26,6.68,,,,,2.26,2.26,,,,,121.91,,,,112.09 +11,1NBPA,12,LEU,,57.16,41.22,,23.96,23.16,,,,,26.75,,,,,,,7.98,4.03,,1.82,1.6,0.87,0.86,,,,,,,,,,1.62,,,,,,,,,,120.25,,,, +12,1NBPA,13,GLN,,58.62,28.47,,,,,,,,33.25,,,,,,,8.09,4.31,,2.07,1.98,,,,,,,,,,7.21,6.59,,,,,2.46,2.36,,,,,119.87,,,,110.72 +13,1NBPA,14,LEU,,57.69,42.28,,23.96,26.08,,,,,26.75,,,,,,,8.37,4.03,,1.95,1.26,0.87,0.83,,,,,,,,,,1.62,,,,,,,,,,121.34,,,, +14,1NBPA,15,GLU,,58.62,28.47,,,,,,,,35.11,,,,,,,8.6,3.93,,2.27,2.27,,,,,,,,,,,,,,,,2.32,2.17,,,,,120.42,,,, +15,1NBPA,16,HIS,,57.56,27.81,,,,,,,,,,,,,,,8.12,4.43,,3.39,3.36,,,,,,,,,,,,,,,,,,,,,,120.25,,,, +16,1NBPA,17,LEU,,57.96,40.69,,23.96,23.16,,,,,26.75,,,,,,,8.5,4.03,,2.26,1.6,0.87,0.86,,,,,,,,,,1.62,,,,,,,,,,124.02,,,, +17,1NBPA,18,LEU,,58.89,41.49,,25.02,25.55,,,,,26.75,,,,,,,8.58,3.94,,2.06,1.66,0.99,0.92,,,,,,,,,,1.62,,,,,,,,,,121.46,,,, +18,1NBPA,19,LEU,,56.9,40.96,,23.16,23.43,,,,,26.75,,,,,,,7.98,4.15,,1.79,1.79,0.97,0.96,,,,,,,,,,1.55,,,,,,,,,,120.55,,,, +19,1NBPA,20,ASP,,57.56,,,,,,,,,,,,,,,,8.17,4.4,,,,,,,,,,,,,,,,,,,,,,,,,120.29,,,, +20,1NBPA,21,LEU,,57.96,41.75,,26.08,20.77,,,,,26.75,,,,,,,8.4,3.93,,2.05,1.6,0.8,0.66,,,,,,,,,,1.62,,,,,,,,,,119.8,,,, +21,1NBPA,22,GLN,,59.02,28.47,,,,,,,,33.79,,,,,,,8.85,3.92,,1.97,1.97,,,,,,,,,,7.04,6.65,,,,,2.54,2.32,,,,,119.94,,,,111.25 +22,1NBPA,23,MET,,58.89,32.86,,,,17.05,,,,31.93,,,,,,,8.63,4.15,,2.42,2.14,,,,,,1.82,,,,,,,,,,2.87,2.58,,,,,120.7,,,, +23,1NBPA,24,ILE,,65.53,37.64,,13.07,,,,,,,28.74,18.65,,,,,7.72,3.68,1.96,,,0.78,,,,,,,,,,,,,2.23,0.74,0.87,,,,,,120.57,,,, +24,1NBPA,25,LEU,,57.83,41.22,,22.36,25.82,,,,,26.75,,,,,,,8.18,3.84,,1.95,1.43,0.91,0.87,,,,,,,,,,1.55,,,,,,,,,,121.51,,,, +25,1NBPA,26,ASN,,55.17,38.04,,,,,,,,,,,,,,,8.78,4.4,,2.85,2.85,,,7.51,6.93,,,,,,,,,,,,,,,,,,117.21,112.67,,, +26,1NBPA,27,GLY,,46.0,,,,,,,,,,,,,,,,7.73,3.54,,,,,,,,,,,,,,,,,,,,,,,,,107.47,,,, +27,1NBPA,28,ILE,,61.94,38.17,,13.33,,,,,,,27.41,16.79,,,,,7.77,4.14,1.91,,,0.66,,,,,,,,,,,,,1.57,1.29,0.83,,,,,,117.3,,,, +28,1NBPA,29,ASN,,53.18,38.17,,,,,,,,,,,,,,,8.19,4.75,,2.86,2.62,,,7.37,6.5,,,,,,,,,,,,,,,,,,120.15,110.33,,, +29,1NBPA,30,ASN,,52.91,39.36,,,,,,,,,,,,,,,7.76,4.73,,2.72,2.72,,,7.42,6.77,,,,,,,,,,,,,,,,,,118.04,113.26,,, +30,1NBPA,31,TYR,,57.43,38.04,,,,,,,,,,,,,,,7.87,4.52,,3.12,3.0,,,,,,,,,,,,,,,,,,,,,,121.76,,,, +31,1NBPA,32,LYS,,55.7,31.13,28.74,,,41.89,,,,24.49,,,,,,,8.14,4.21,,1.86,1.68,,1.66,,,1.66,,,2.96,2.96,,,,,,,1.27,1.27,,,,,122.35,,,, +32,1NBPA,33,ASN,,50.52,39.36,,,,,,,,,,,,,,,7.8,4.96,,2.91,2.71,,,8.07,6.83,,,,,,,,,,,,,,,,,,120.89,113.84,,, +33,1NBPA,34,PRO,,63.93,31.93,50.78,,,,,,,26.75,,,,,,,,4.5,,2.41,2.02,,3.96,,,3.87,,,,,,,,,,,2.05,2.05,,,,,,,,, +34,1NBPA,35,LYS,,55.97,31.93,28.74,,,42.28,,,,24.49,,,,,,,8.12,4.45,,1.86,1.86,,1.66,,,1.66,,,3.03,3.03,,,,,,,1.42,1.42,,,,,117.93,,,, +35,1NBPA,36,LEU,,57.56,41.22,,24.49,22.36,,,,,26.75,,,,,,,7.73,4.24,,1.92,1.76,0.96,0.95,,,,,,,,,,1.75,,,,,,,,,,123.1,,,, +36,1NBPA,37,THR,,65.53,68.05,,,,,,,,,,21.04,,,,,8.03,3.93,4.22,,,,,,,,,,,,,,,,,,1.27,,,,,,112.82,,,, +37,1NBPA,38,ARG,,57.56,29.27,42.68,,,,,,,26.75,,,,,,,7.71,4.24,,1.97,1.97,,3.26,,,3.2,,,,,,,,,,,1.74,1.63,,,,,121.47,,,, +38,1NBPA,39,MET,,58.89,33.12,,,,16.79,,,,32.32,,,,,,,8.38,4.15,,2.44,2.13,,,,,,1.97,,,,,,,,,,2.73,2.54,,,,,120.68,,,, +39,1NBPA,40,LEU,,55.83,40.96,,25.55,23.43,,,,,26.75,,,,,,,8.03,4.57,,1.93,1.77,0.93,0.92,,,,,,,,,,1.62,,,,,,,,,,118.35,,,, +40,1NBPA,41,THR,,62.61,69.64,,,,,,,,,,20.51,,,,,7.62,4.23,4.2,,,,,,,,,,,,,,,,,,1.25,,,,,,109.91,,,, +41,1NBPA,42,PHE,,58.49,39.36,,,,,,,,,,,,,,,7.03,4.23,,2.98,2.83,,,,,,,,,,,,,,,,,,,,,,122.57,,,, +42,1NBPA,43,LYS,,55.3,32.99,28.74,,,41.89,,,,24.49,,,,,,,8.31,4.42,,1.56,1.37,,1.66,,,1.66,,,2.91,2.91,,,,,,,1.38,1.38,,,,,125.01,,,, +43,1NBPA,44,PHE,,57.16,40.96,,,,,,,,,,,,,,,9.02,4.07,,2.57,2.57,,,,,,,,,,,,,,,,,,,,,,122.21,,,, +44,1NBPA,45,TYR,,57.03,39.23,,,,,,,,,,,,,,,7.68,4.81,,2.44,2.05,,,,,,,,,,,,,,,,,,,,,,120.71,,,, +45,1NBPA,46,MET,,51.05,33.39,,,,16.65,,,,32.19,,,,,,,9.75,5.28,,2.03,1.97,,,,,,2.04,,,,,,,,,,2.57,2.57,,,,,123.3,,,, +46,1NBPA,47,PRO,,61.68,31.53,49.06,,,,,,,26.88,,,,,,,,4.75,,1.83,1.83,,4.1,,,3.56,,,,,,,,,,,1.65,1.5,,,,,,,,, +47,1NBPA,48,LYS,,58.89,32.19,29.14,,,41.89,,,,25.29,,,,,,,8.72,3.85,,1.66,1.46,,1.61,,,1.52,,,2.94,2.94,,,,,,,1.34,1.34,,,,,124.82,,,, +48,1NBPA,49,LYS,,54.9,34.32,28.74,,,41.89,,,,24.36,,,,,,,7.7,4.14,,1.53,1.42,,1.63,,,1.63,,,2.95,2.95,,,,,,,1.17,1.17,,,,,116.62,,,, +49,1NBPA,50,ALA,,50.92,17.32,,,,,,,,,,,,,,,8.29,4.44,0.71,,,,,,,,,,,,,,,,,,,,,,,,127.49,,,, +50,1NBPA,51,THR,,61.81,70.97,,,,,,,,,,20.77,,,,,9.96,4.67,4.4,,,,,,,,,,,,,,,,,,1.1,,,,,,116.79,,,, +51,1NBPA,52,GLU,,54.11,33.39,,,,,,,,35.11,,,,,,,9.07,4.81,,2.27,1.35,,,,,,,,,,,,,,,,2.12,2.05,,,,,124.47,,,, +52,1NBPA,53,LEU,,58.62,40.16,,25.02,23.43,,,,,26.75,,,,,,,8.89,4.09,,1.83,1.56,1.02,0.95,,,,,,,,,,1.87,,,,,,,,,,122.86,,,, +53,1NBPA,54,LYS,,57.69,30.47,29.0,,,41.09,,,,23.16,,,,,,,8.4,4.26,,1.59,1.59,,1.33,,,1.26,,,2.57,2.57,,,,,,,0.8,0.41,,,,,116.3,,,, +54,1NBPA,55,HIS,,57.69,30.33,,,,,,,,,,,,,,,7.93,4.56,,3.52,3.42,,,,,,,,,,,,,,,,,,,,,,120.11,,,, +55,1NBPA,56,LEU,,56.9,41.22,,26.88,23.96,,,,,26.75,,,,,,,8.48,3.83,,2.03,1.42,1.02,0.71,,,,,,,,,,1.55,,,,,,,,,,121.31,,,, +56,1NBPA,57,GLN,,58.62,28.87,,,,,,,,33.79,,,,,,,8.0,3.91,,1.94,1.94,,,,,,,,,,7.57,6.88,,,,,2.54,2.54,,,,,122.73,,,,114.04 +57,1NBPA,58,CYS,,55.97,,,,,,,,,,,,,,,,8.14,4.77,,3.48,3.48,,,,,,,,,,,,,,,,,,,,,,115.0,,,, +58,1NBPA,59,LEU,,56.9,39.1,,24.76,21.57,,,,,26.75,,,,,,,6.9,3.88,,1.18,-0.93,0.22,0.06,,,,,,,,,,0.82,,,,,,,,,,124.21,,,, +59,1NBPA,60,GLU,,58.62,29.27,,,,,,,,34.85,,,,,,,7.65,3.67,,2.02,2.02,,,,,,,,,,,,,,,,2.04,2.04,,,,,119.81,,,, +60,1NBPA,61,GLU,,58.49,29.27,,,,,,,,36.04,,,,,,,7.86,4.16,,2.34,2.28,,,,,,,,,,,,,,,,2.81,2.51,,,,,115.84,,,, +61,1NBPA,62,GLU,,54.24,30.73,,,,,,,,36.04,,,,,,,7.6,4.73,,2.78,2.27,,,,,,,,,,,,,,,,3.11,2.69,,,,,116.41,,,, +62,1NBPA,63,LEU,,57.56,39.89,,23.43,21.3,,,,,25.55,,,,,,,7.51,4.16,,1.93,1.4,0.89,0.69,,,,,,,,,,2.16,,,,,,,,,,120.79,,,, +63,1NBPA,64,LYS,,,,28.74,,,41.89,,,,24.49,,,,,,,8.46,4.44,,1.92,1.92,,1.66,,,1.66,,,2.95,2.95,,,,,,,1.42,1.42,,,,,120.28,,,, +64,1NBPA,65,PRO,,65.13,29.67,49.06,,,,,,,27.15,,,,,,,,4.29,,2.02,1.53,,3.63,,,3.54,,,,,,,,,,,2.12,1.91,,,,,,,,, +65,1NBPA,66,LEU,,58.62,41.49,,23.43,25.02,,,,,26.75,,,,,,,7.55,4.04,,2.2,1.66,0.83,0.82,,,,,,,,,,1.62,,,,,,,,,,119.04,,,, +66,1NBPA,67,GLU,,59.95,29.27,,,,,,,,35.38,,,,,,,8.39,3.49,,2.32,1.91,,,,,,,,,,,,,,,,2.21,1.9,,,,,121.44,,,, +67,1NBPA,68,GLU,,58.62,28.47,,,,,,,,35.38,,,,,,,7.82,3.91,,2.27,2.0,,,,,,,,,,,,,,,,2.55,2.27,,,,,118.26,,,, +68,1NBPA,69,VAL,,65.79,30.6,,,,,,,,,21.83,22.63,,,,,7.85,3.34,2.0,,,,,,,,,,,,,,,0.92,,,0.66,,,,,,120.25,,,, +69,1NBPA,70,LEU,,57.69,40.69,,24.49,22.36,,,,,26.08,,,,,,,8.17,3.89,,1.88,1.3,0.83,0.75,,,,,,,,,,1.94,,,,,,,,,,119.96,,,, +70,1NBPA,71,ASN,,55.17,37.9,,,,,,,,,,,,,,,8.03,4.54,,2.84,2.79,,,7.39,6.97,,,,,,,,,,,,,,,,,,118.45,112.87,,, +71,1NBPA,72,LEU,,55.97,41.75,,25.02,22.36,,,,,26.75,,,,,,,7.65,4.26,,1.98,1.56,0.94,0.89,,,,,,,,,,1.87,,,,,,,,,,120.47,,,, +72,1NBPA,73,ALA,,51.58,18.65,,,,,,,,,,,,,,,7.55,4.15,1.26,,,,,,,,,,,,,,,,,,,,,,,,121.44,,,, +73,1NBPA,74,GLN,,56.23,28.61,,,,,,,,33.65,,,,,,,7.65,4.32,,2.17,2.08,,,,,,,,,,7.48,6.87,,,,,2.46,2.46,,,,,118.69,,,,112.87 +74,1NBPA,75,SER,,,,,,,,,,,,,,,,,,8.51,4.44,,,,,,,,,,,,,,,,,,,,,,,,,119.94,,,, +75,1NBPA,76,LYS,,57.56,31.4,28.74,,,41.89,,,,24.49,,,,,,,,4.25,,1.85,1.85,,1.63,,,1.63,,,2.97,2.97,,,,,,,1.42,1.42,,,,,,,,, +76,1NBPA,77,ASN,,53.18,38.17,,,,,,,,,,,,,,,7.93,4.54,,2.7,2.48,,,7.42,6.83,,,,,,,,,,,,,,,,,,116.58,113.06,,, +77,1NBPA,78,PHE,,56.9,40.16,,,,,,,,,,,,,,,7.57,4.63,,3.25,2.97,,,,,,,,,,,,,,,,,,,,,,120.79,,,, +78,1NBPA,79,HIS,,55.97,28.61,,,,,,,,,,,,,,,8.18,4.62,,3.27,3.15,,,,,,,,,,,,,,,,,,,,,,120.29,,,, +79,1NBPA,80,LEU,,53.44,43.35,,23.16,25.02,,,,,26.75,,,,,,,7.08,4.37,,1.33,1.22,0.79,0.81,,,,,,,,,,1.38,,,,,,,,,,120.21,,,, +80,1NBPA,81,ARG,,,29.27,43.08,,,,,,,26.75,,,,,,,8.52,4.57,,1.87,1.83,,3.22,,,3.22,,,,,,,,,,,1.74,1.74,,,,,122.35,,,, +81,1NBPA,82,PRO,,65.93,31.93,49.99,,,,,,,27.41,,,,,,,,3.84,,2.03,1.96,,3.96,,,3.82,,,,,,,,,,,2.09,1.43,,,,,,,,, +82,1NBPA,83,ARG,,58.62,30.07,43.08,,,,,,,25.95,,,,,,,8.45,3.94,,1.87,1.66,,3.13,,,3.13,,,,,,,,,,,1.6,1.6,,,,,116.42,,,, +83,1NBPA,84,ASP,,56.9,39.63,,,,,,,,,,,,,,,7.23,4.42,,2.99,2.73,,,,,,,,,,,,,,,,,,,,,,119.99,,,, +84,1NBPA,85,LEU,,57.69,41.75,,23.96,23.16,,,,,26.75,,,,,,,7.7,4.03,,1.7,1.34,0.87,0.86,,,,,,,,,,1.62,,,,,,,,,,122.79,,,, +85,1NBPA,86,ILE,,62.34,34.98,,9.35,,,,,,,27.68,17.32,,,,,8.37,3.63,2.03,,,0.69,,,,,,,,,,,,,1.57,1.28,0.9,,,,,,119.29,,,, +86,1NBPA,87,SER,,61.28,62.47,,,,,,,,,,,,,,,8.0,4.25,,3.99,3.99,,,,,,,,,,,,,,,,,,,,,,116.09,,,, +87,1NBPA,88,ASN,,57.29,38.17,,,,,,,,,,,,,,,7.76,4.43,,3.0,2.77,,,7.65,6.9,,,,,,,,,,,,,,,,,,120.6,112.09,,, +88,1NBPA,89,ILE,,65.79,37.9,,13.07,,,,,,,29.27,16.79,,,,,8.13,3.46,1.84,,,0.65,,,,,,,,,,,,,2.06,0.83,0.7,,,,,,120.21,,,, +89,1NBPA,90,ASN,,56.9,38.96,,,,,,,,,,,,,,,8.5,4.11,,3.0,2.75,,,7.46,6.9,,,,,,,,,,,,,,,,,,118.4,114.23,,, +90,1NBPA,91,VAL,,66.06,31.13,,,,,,,,,21.83,20.24,,,,,7.93,3.63,2.2,,,,,,,,,,,,,,,1.11,,,0.97,,,,,,117.79,,,, +91,1NBPA,92,ILE,,65.26,37.9,,13.07,,,,,,,28.61,18.65,,,,,7.69,3.69,1.83,,,0.72,,,,,,,,,,,,,1.8,0.98,0.9,,,,,,121.75,,,, +92,1NBPA,93,VAL,,67.25,30.33,,,,,,,,,23.69,21.83,,,,,8.68,3.42,2.2,,,,,,,,,,,,,,,0.94,,,0.83,,,,,,119.84,,,, +93,1NBPA,94,LEU,,57.43,40.69,,22.36,26.88,,,,,26.75,,,,,,,8.14,3.87,,1.87,1.46,0.83,0.81,,,,,,,,,,1.62,,,,,,,,,,119.49,,,, +94,1NBPA,95,GLU,,58.36,29.0,,,,,,,,35.11,,,,,,,7.74,4.04,,2.22,2.0,,,,,,,,,,,,,,,,2.46,2.27,,,,,119.93,,,, +95,1NBPA,96,LEU,,56.1,43.35,,24.22,26.61,,,,,26.75,,,,,,,8.21,4.18,,1.87,1.33,0.99,0.73,,,,,,,,,,1.62,,,,,,,,,,119.9,,,, +96,1NBPA,97,LYS,,57.29,32.32,28.74,,,41.89,,,,23.69,,,,,,,8.33,4.07,,1.93,1.74,,1.66,,,1.66,,,2.95,2.95,,,,,,,1.58,1.58,,,,,117.75,,,, +97,1NBPA,98,GLY,,44.94,,,,,,,,,,,,,,,,7.52,4.075,,,,,,,,,,,,,,,,,,,,,,,,,108.68,,,, +98,1NBPA,99,SER,,57.69,63.4,,,,,,,,,,,,,,,8.39,4.5,,3.98,3.91,,,,,,,,,,,,,,,,,,,,,,116.68,,,, +99,1NBPA,100,GLU,,56.23,29.27,,,,,,,,35.64,,,,,,,8.36,4.4,,2.12,1.96,,,,,,,,,,,,,,,,2.3,2.3,,,,,123.42,,,, +100,1NBPA,101,THR,,61.54,69.25,,,,,,,,,,20.51,,,,,8.14,4.32,4.21,,,,,,,,,,,,,,,,,,1.2,,,,,,116.21,,,, +101,1NBPA,102,THR,,61.28,69.25,,,,,,,,,,20.77,,,,,8.1,4.32,4.21,,,,,,,,,,,,,,,,,,1.17,,,,,,116.88,,,, +102,1NBPA,103,PHE,,57.29,40.03,,,,,,,,,,,,,,,8.07,4.56,,3.06,2.94,,,,,,,,,,,,,,,,,,,,,,125.24,,,, +103,1NBPA,104,MET,,53.44,32.99,,,,16.65,,,,31.4,,,,,,,7.74,4.36,,1.83,1.76,,,,,,2.09,,,,,,,,,,2.42,2.33,,,,,125.93,,,, +104,1NBPA,105,CYS,,57.16,,,,,,,,,,,,,,,,8.65,4.05,,2.67,2.67,,,,,,,,,,,,,,,,,,,,,,123.96,,,, +105,1NBPA,106,GLU,,54.51,30.6,,,,,,,,35.64,,,,,,,8.06,4.38,,1.92,1.88,,,,,,,,,,,,,,,,2.27,2.06,,,,,128.1,,,, +106,1NBPA,107,TYR,,57.83,39.76,,,,,,,,,,,,,,,8.7,4.99,,3.22,2.72,,,,,,,,,,,,,,,,,,,,,,125.93,,,, +107,1NBPA,108,ALA,,50.79,18.65,,,,,,,,,,,,,,,8.91,4.33,1.51,,,,,,,,,,,,,,,,,,,,,,,,124.5,,,, +108,1NBPA,109,ASP,,55.83,40.16,,,,,,,,,,,,,,,8.6,4.52,,2.71,2.65,,,,,,,,,,,,,,,,,,,,,,121.58,,,, +109,1NBPA,110,GLU,,55.7,,,,,,,,,,,,,,,,7.65,4.54,,,,,,,,,,,,,,,,,,,,,,,,,118.69,,,, +110,1NBPA,111,THR,,60.48,70.57,,,,,,,,,,20.77,,,,,8.22,4.42,3.96,,,,,,,,,,,,,,,,,,0.76,,,,,,117.75,,,, +111,1NBPA,112,ALA,,50.12,22.9,,,,,,,,,,,,,,,8.92,5.05,1.54,,,,,,,,,,,,,,,,,,,,,,,,124.5,,,, +112,1NBPA,113,THR,,60.61,72.17,,,,,,,,,,20.77,,,,,8.43,4.9,4.82,,,,,,,,,,,,,,,,,,1.48,,,,,,110.66,,,, +113,1NBPA,114,ILE,,62.61,36.84,,13.07,,,,,,,28.61,15.99,,,,,10.08,3.37,2.02,,,0.66,,,,,,,,,,,,,1.94,0.98,0.94,,,,,,119.56,,,, +114,1NBPA,115,VAL,,66.32,31.4,,,,,,,,,21.83,20.24,,,,,6.88,3.46,1.87,,,,,,,,,,,,,,,0.94,,,0.89,,,,,,121.71,,,, +115,1NBPA,116,GLU,,58.62,29.67,,,,,,,,35.91,,,,,,,7.23,4.07,,2.33,1.99,,,,,,,,,,,,,,,,2.33,2.33,,,,,121.85,,,, +116,1NBPA,117,PHE,,60.75,39.23,,,,,,,,,,,,,,,8.8,4.17,,2.83,2.83,,,,,,,,,,,,,,,,,,,,,,122.17,,,, +117,1NBPA,118,LEU,,57.83,41.75,,23.16,25.82,,,,,26.75,,,,,,,8.3,3.85,,2.05,1.6,0.94,0.87,,,,,,,,,,1.62,,,,,,,,,,120.16,,,, +118,1NBPA,119,ASN,,56.36,37.9,,,,,,,,,,,,,,,8.33,4.38,,2.79,2.79,,,7.25,6.78,,,,,,,,,,,,,,,,,,117.41,112.87,,, +119,1NBPA,120,ARG,,57.43,28.74,43.08,,,,,,,27.01,,,,,,,8.25,4.01,,1.64,1.64,,3.22,,,3.22,,,,,,,,,,,1.75,1.62,,,,,121.78,,,, +120,1NBPA,121,TRP,,59.95,29.14,,,,,,,,,,,,,,,7.62,4.61,,3.04,2.71,,,,,,,9.08,,,,,,,,,,,,,,,122.06,,,127.6, +121,1NBPA,122,ILE,,66.72,37.5,,13.07,,,,,,,28.61,15.19,,,,,8.86,3.63,1.91,,,0.75,,,,,,,,,,,,,1.96,0.97,0.89,,,,,,126.5,,,, +122,1NBPA,123,THR,,66.46,68.58,,,,,,,,,,21.04,,,,,8.2,4.0,4.22,,,,,,,,,,,,,,,,,,1.23,,,,,,117.75,,,, +123,1NBPA,124,PHE,,60.75,38.3,,,,,,,,,,,,,,,8.04,4.33,,3.57,2.88,,,,,,,,,,,,,,,,,,,,,,123.93,,,, +124,1NBPA,125,CYS,,64.47,27.41,,,,,,,,,,,,,,,8.27,3.81,,3.45,2.55,,,,,,,,,,,,,,,,,,,,,,118.92,,,, +125,1NBPA,126,GLN,,58.62,28.47,,,,,,,,33.79,,,,,,,8.33,3.9,,2.38,2.02,,,,,,,,,,7.06,6.64,,,,,2.54,2.32,,,,,118.12,,,,111.35 +126,1NBPA,127,SER,,61.01,62.74,,,,,,,,,,,,,,,8.44,3.96,,4.11,4.11,,,,,,,,,,,,,,,,,,,,,,117.15,,,, +127,1NBPA,128,ILE,,62.74,35.91,,9.62,,,,,,,27.15,17.32,,,,,7.83,3.78,1.54,,,0.25,,,,,,,,,,,,,1.82,0.82,0.68,,,,,,122.51,,,, +128,1NBPA,129,ILE,,66.06,37.64,,13.07,,,,,,,31.4,16.52,,,,,8.33,3.46,1.86,,,0.76,,,,,,,,,,,,,1.84,0.87,0.87,,,,,,123.21,,,, +129,1NBPA,130,SER,,61.28,62.74,,,,,,,,,,,,,,,7.68,4.15,,3.98,3.98,,,,,,,,,,,,,,,,,,,,,,114.07,,,, +130,1NBPA,131,THR,,61.94,69.38,,,,,,,,,,20.77,,,,,7.6,4.44,4.42,,,,,,,,,,,,,,,,,,1.3,,,,,,112.19,,,, +131,1NBPA,132,LEU,,54.9,41.49,,25.02,21.83,,,,,26.75,,,,,,,7.45,4.41,,1.78,1.57,0.81,0.82,,,,,,,,,,1.55,,,,,,,,,,124.23,,,, +132,1NBPA,133,THR,,62.74,70.57,,,,,,,,,,20.77,,,,,7.46,4.11,4.23,,,,,,,,,,,,,,,,,,1.14,,,,,,119.55,,,, diff --git a/train_model/test_targets/1O5UA.csv b/train_model/test_targets/1O5UA.csv index f4ab8ff..b7e38b3 100644 --- a/train_model/test_targets/1O5UA.csv +++ b/train_model/test_targets/1O5UA.csv @@ -1,89 +1,90 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1O5UA,GLU,2,,4.52,174.85,55.38,32.46, -1O5UA,VAL,3,6.92,3.61,174.28,62.21,32.21,122.28 -1O5UA,LYS,4,7.61,4.38,174.54,55.08,34.53,127.54 -1O5UA,ILE,5,8.36,4.45,175.11,61.51,40.9,124.79 -1O5UA,GLU,6,9.09,4.71,173.85,54.2,34.38,127.27 -1O5UA,LYS,7,8.56,5.26,176.83,52.44,31.86,122.0 -1O5UA,PRO,8,,,,,32.43, -1O5UA,THR,9,7.77,4.59,179.85,59.53,60.4,111.52 -1O5UA,PRO,10,,4.04,,65.1,32.01, -1O5UA,GLU,11,8.59,3.83,178.75,60.43,28.69,117.09 -1O5UA,LYS,12,7.75,4.03,178.32,58.13,31.71,123.37 -1O5UA,LEU,13,7.59,3.52,180.05,57.74,41.33,116.96 -1O5UA,LYS,14,7.53,3.94,179.64,58.83,32.24,119.0 -1O5UA,GLU,15,7.94,3.87,178.73,59.06,29.8,121.93 -1O5UA,LEU,16,7.67,4.06,176.4,55.38,44.04,117.15 -1O5UA,SER,17,7.5,3.86,174.69,58.36,61.55,110.74 -1O5UA,VAL,18,6.47,1.1,175.83,63.28,31.2,114.34 -1O5UA,GLU,19,8.23,3.31,177.21,57.53,28.34,114.82 -1O5UA,LYS,20,7.45,4.32,177.43,55.68,32.75,117.56 -1O5UA,TRP,21,7.99,4.97,,53.89,28.6,124.31 -1O5UA,PRO,22,,4.55,174.04,62.99,32.37, -1O5UA,ILE,23,8.18,5.44,176.42,59.17,41.1,118.03 -1O5UA,TRP,24,9.19,4.91,173.91,56.58,34.53,129.95 -1O5UA,GLU,25,7.87,5.19,173.5,53.8,33.99,126.01 -1O5UA,LYS,26,8.06,3.77,173.1,54.74,37.25,120.83 -1O5UA,GLU,27,8.67,4.14,175.18,55.33,29.83,125.36 -1O5UA,VAL,28,8.0,3.57,176.73,65.93,31.54,120.17 -1O5UA,SER,29,7.78,4.63,172.33,58.61,63.92,118.91 -1O5UA,GLU,30,8.53,5.64,175.64,55.34,33.63,118.1 -1O5UA,PHE,31,8.64,4.97,172.7,56.28,39.6,119.75 -1O5UA,ASP,32,8.74,5.34,175.59,54.5,43.19,121.21 -1O5UA,TRP,33,9.29,4.46,173.03,57.46,34.17,122.37 -1O5UA,TYR,34,6.86,5.13,173.67,55.21,40.41,126.71 -1O5UA,TYR,35,7.94,3.99,174.4,59.56,36.25,127.17 -1O5UA,ASP,36,8.09,4.18,175.49,55.01,40.9,125.76 -1O5UA,THR,37,7.73,4.37,173.82,59.8,71.28,109.33 -1O5UA,ASN,38,7.82,4.73,176.61,53.34,39.29,113.95 -1O5UA,GLU,39,8.71,5.26,175.5,55.82,34.3,123.13 -1O5UA,THR,40,9.01,5.96,173.38,61.48,70.64,124.81 -1O5UA,CYS,41,10.26,6.24,171.83,54.61,32.93,121.93 -1O5UA,TYR,42,9.52,5.81,175.05,55.41,42.67,122.33 -1O5UA,ILE,43,8.26,3.95,174.81,59.41,34.71,127.15 -1O5UA,LEU,44,8.55,4.02,177.19,56.85,44.34,130.97 -1O5UA,GLU,45,7.71,4.33,173.99,55.22,34.31,113.32 -1O5UA,GLY,46,8.57,,172.21,45.31,,108.89 -1O5UA,LYS,47,7.24,5.02,174.89,56.48,36.48,116.73 -1O5UA,VAL,48,9.24,4.89,173.58,59.88,36.55,126.13 -1O5UA,GLU,49,8.98,5.11,175.87,54.45,32.62,125.09 -1O5UA,VAL,50,9.49,4.9,175.43,60.65,34.4,130.49 -1O5UA,THR,51,8.92,5.54,176.7,60.71,70.21,122.33 -1O5UA,THR,52,9.59,4.65,176.9,61.81,70.34,119.24 -1O5UA,GLU,53,8.47,4.12,176.51,59.19,29.85,121.65 -1O5UA,ASP,54,8.2,4.61,176.56,53.39,40.12,114.78 -1O5UA,GLY,55,8.08,,174.66,45.9,,108.06 -1O5UA,LYS,56,7.51,4.14,174.63,56.45,33.13,121.66 -1O5UA,LYS,57,7.87,5.24,175.52,54.83,35.53,121.68 -1O5UA,TYR,58,9.23,4.58,174.49,56.55,41.25,123.5 -1O5UA,VAL,59,8.49,4.72,175.08,62.12,32.69,124.02 -1O5UA,ILE,60,8.9,4.54,173.71,59.59,40.93,125.85 -1O5UA,GLU,61,9.33,5.02,173.78,53.9,34.7,123.61 -1O5UA,LYS,62,7.34,3.45,176.63,58.08,33.59,118.04 -1O5UA,GLY,63,8.96,,173.81,44.74,,116.16 -1O5UA,ASP,64,7.99,5.0,174.54,55.18,42.09,121.02 -1O5UA,LEU,65,9.07,5.6,175.83,53.55,45.64,123.26 -1O5UA,VAL,66,9.68,4.94,175.19,60.46,34.53,130.69 -1O5UA,THR,67,8.92,5.39,173.24,61.8,70.71,121.69 -1O5UA,PHE,68,9.72,4.45,,54.04,39.65,129.06 -1O5UA,PRO,69,,4.63,174.75,60.97,32.15, -1O5UA,LYS,70,7.3,3.38,177.16,57.13,33.11,119.54 -1O5UA,GLY,71,9.37,,174.07,44.26,,115.21 -1O5UA,LEU,72,7.62,4.35,174.5,56.01,42.77,122.95 -1O5UA,ARG,73,8.49,5.25,175.42,55.39,32.23,127.13 -1O5UA,CYS,74,9.02,5.38,170.94,56.01,32.74,117.45 -1O5UA,ARG,75,8.96,5.14,175.61,55.49,33.57,120.93 -1O5UA,TRP,76,9.27,4.32,174.22,57.96,30.5,127.25 -1O5UA,LYS,77,8.6,4.77,174.89,55.6,34.84,122.5 -1O5UA,VAL,78,9.24,4.03,175.39,63.9,32.54,127.9 -1O5UA,LEU,79,8.66,4.33,177.78,56.2,43.65,129.4 -1O5UA,GLU,80,7.97,4.57,,53.52,32.13,119.17 -1O5UA,PRO,81,,4.03,175.6,64.78,32.41, -1O5UA,VAL,82,8.34,5.16,175.07,58.77,35.79,122.43 -1O5UA,ARG,83,8.19,5.21,175.12,55.6,34.36,125.49 -1O5UA,LYS,84,9.74,5.82,174.64,53.85,37.11,122.27 -1O5UA,HIS,85,8.88,5.99,177.42,55.75,33.0,122.11 -1O5UA,TYR,86,9.06,5.9,170.86,56.75,43.4,120.66 -1O5UA,ASN,87,8.74,4.33,173.26,52.14,40.3,118.82 -1O5UA,LEU,88,7.8,5.19,176.53,53.66,41.47,125.62 -1O5UA,PHE,89,7.8,4.54,,58.23,39.91,124.52 +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1O5UA,1,MET,,,,,,,17.541,,,,,,,,,,,,,,,,,,,,,2.067,,,,,,,,,,,,,,,,,,,, +1,1O5UA,2,GLU,174.82,55.4,32.487,,,,,,,,36.125,,,,,,,,4.519,,1.968,1.804,,,,,,,,,,,,,,,,2.134,2.134,,,,,,,,, +2,1O5UA,3,VAL,174.25,62.23,32.236,,,,,,,,,20.911,23.058,,,,,6.919,3.61,0.31,,,,,,,,,,,,,,,-0.255,,,0.416,,,,,,122.18,,,, +3,1O5UA,4,LYS,174.51,55.1,34.55,29.309,,,42.17,,,,24.919,,,,,,,7.606,4.382,,1.557,1.68,,1.462,,,1.462,,,2.755,2.755,,,,,,,1.323,1.207,,,,,127.44,,,, +4,1O5UA,5,ILE,175.08,61.53,40.925,,15.173,,,,,,,28.659,17.989,,,,,8.361,4.452,1.517,,,0.729,,,,,,,,,,,,,0.593,1.214,0.731,,,,,,124.694,,,, +5,1O5UA,6,GLU,173.82,54.22,34.405,,,,,,,,37.11,,,,,,,9.094,4.706,,1.969,1.969,,,,,,,,,,,,,,,,1.951,2.075,,,,,127.17,,,, +6,1O5UA,7,LYS,176.8,52.459,31.887,29.129,,,42.434,,,,24.731,,,,,,,8.557,5.262,,1.791,1.791,,1.558,,,1.651,,,2.849,2.849,,,,,,,1.491,1.372,,,,,121.9,,,, +7,1O5UA,8,PRO,,,32.45,51.243,,,,,,,27.9,,,,,,,,,,1.966,1.864,,4.411,,,3.838,,,,,,,,,,,1.966,1.857,,,,,,,,, +8,1O5UA,9,THR,179.82,59.55,60.425,,,,,,,,,,22.482,,,,,7.769,4.593,3.83,,,,,,,,,,,,,,,,,,1.365,,,,,,111.42,,,, +9,1O5UA,10,PRO,,65.124,32.035,50.564,,,,,,,28.152,,,,,,,,4.037,,2.282,1.797,,3.843,,,3.843,,,,,,,,,,,1.973,2.15,,,,,,,,, +10,1O5UA,11,GLU,178.72,60.45,28.714,,,,,,,,37.328,,,,,,,8.588,3.83,,1.973,1.84,,,,,,,,,,,,,,,,2.152,2.373,,,,,116.99,,,, +11,1O5UA,12,LYS,178.29,58.15,31.735,29.37,,,42.044,,,,24.766,,,,,,,7.747,4.029,,1.861,1.792,,1.542,,,1.542,,,2.757,2.757,,,,,,,1.322,1.2,,,,,123.27,,,, +12,1O5UA,13,LEU,180.02,57.76,41.351,,25.429,22.395,,,,,26.526,,,,,,,7.59,3.518,,1.607,0.968,0.346,-0.013,,,,,,,,,,1.316,,,,,,,,,,116.86,,,, +13,1O5UA,14,LYS,179.61,58.852,32.26,29.232,,,42.182,,,,24.962,,,,,,,7.53,3.936,,1.767,1.789,,1.628,,,1.549,,,2.847,2.847,,,,,,,1.369,1.287,,,,,118.9,,,, +14,1O5UA,15,GLU,178.7,59.08,29.824,,,,,,,,36.21,,,,,,,7.941,3.869,,2.091,2.04,,,,,,,,,,,,,,,,2.273,2.1,,,,,121.83,,,, +15,1O5UA,16,LEU,176.37,55.4,44.064,,26.317,22.637,,,,,,,,,,,,7.672,4.061,,1.417,1.36,0.643,0.802,,,,,,,,,,,,,,,,,,,,117.05,,,, +16,1O5UA,17,SER,174.66,58.38,61.57,,,,,,,,,,,,,,,7.496,3.86,,3.863,3.941,,,,,,,,,,,,,,,,,,,,,,110.64,,,, +17,1O5UA,18,VAL,175.8,63.3,31.226,,,,,,,,,,21.366,,,,,6.475,1.105,0.874,,,,,,,,,,,,,,,-0.126,,,-0.126,,,,,,114.24,,,, +18,1O5UA,19,GLU,177.18,57.55,28.359,,,,,,,,36.268,,,,,,,8.23,3.307,,1.768,1.768,,,,,,,,,,,,,,,,1.939,2.009,,,,,114.72,,,, +19,1O5UA,20,LYS,177.4,55.7,32.773,29.104,,,42.426,,,,25.627,,,,,,,7.448,4.317,,2.026,1.864,,1.627,,,1.627,,,2.932,2.932,,,,,,,1.374,1.321,,,,,117.46,,,, +20,1O5UA,21,TRP,,53.91,28.621,,125.05,,,,,,,,,123.454,,115.302,121.115,7.987,4.969,,3.446,3.614,6.8,,,,,,9.317,,,,,,,,,,,6.845,,7.299,6.562,124.21,,,126.791, +21,1O5UA,22,PRO,174.01,63.01,32.39,50.643,,,,,,,27.176,,,,,,,,4.551,,2.3,1.813,,4.023,,,3.647,,,,,,,,,,,1.194,1.687,,,,,,,,, +22,1O5UA,23,ILE,176.39,59.19,41.123,,13.196,,,,,,,28.47,17.811,,,,,8.175,5.444,1.585,,,0.55,,,,,,,,,,,,,1.536,0.445,0.686,,,,,,117.93,,,, +23,1O5UA,24,TRP,173.88,56.6,34.55,,129.101,,,,119.064,,,,,123.181,,114.437,,9.188,4.908,,3.098,2.636,7.173,,,,,,9.836,,6.98,,,,,,,,,6.341,,6.607,,129.85,,,130.64, +24,1O5UA,25,GLU,173.47,53.82,34.009,,,,,,,,36.544,,,,,,,7.874,5.186,,1.71,1.761,,,,,,,,,,,,,,,,1.992,1.921,,,,,125.91,,,, +25,1O5UA,26,LYS,173.07,54.76,37.271,24.076,,,42.395,,,,27.964,,,,,,,8.06,3.768,,0.095,1.184,,1.672,,,1.125,,,2.45,2.271,,,,,,,1.482,0.988,,,,,120.73,,,, +26,1O5UA,27,GLU,175.15,55.35,29.857,,,,,,,,35.304,,,,,,,8.668,4.139,,2.045,2.085,,,,,,,,,,,,,,,,2.32,2.097,,,,,125.26,,,, +27,1O5UA,28,VAL,176.7,65.95,31.562,,,,,,,,,22.154,20.458,,,,,8.003,3.573,1.864,,,,,,,,,,,,,,,0.835,,,1.014,,,,,,120.07,,,, +28,1O5UA,29,SER,172.3,58.63,63.94,,,,,,,,,,,,,,,7.782,4.63,,4.418,3.792,,,,,,,,,,,,,,,,,,,,,,118.81,,,, +29,1O5UA,30,GLU,175.61,55.36,33.658,,,,,,,,36.613,,,,,,,8.525,5.636,,1.983,1.95,,,,,,,,,,,,,,,,2.113,2.113,,,,,118.0,,,, +30,1O5UA,31,PHE,172.67,56.3,39.62,,133.127,,,130.737,,,,,,,128.888,,,8.641,4.969,,3.389,3.173,7.038,7.038,,,,,6.754,6.754,,,,,,,,,,,6.598,,,119.65,,,, +31,1O5UA,32,ASP,175.56,54.52,43.213,,,,,,,,,,,,,,,8.744,5.345,,2.732,2.53,,,,,,,,,,,,,,,,,,,,,,121.11,,,, +32,1O5UA,33,TRP,173.0,57.48,34.19,,,,,,120.324,,,,,123.33,,114.33,120.689,9.294,4.461,,2.586,2.535,,,,,,,9.306,,7.395,,,,,,,,,6.553,,6.964,6.606,122.27,,,129.818, +33,1O5UA,34,TYR,173.64,55.23,40.43,,132.709,,,117.674,,,,,,,,,,6.864,5.126,,2.713,2.383,6.72,6.72,,,,,6.562,6.562,,,,,,,,,,,,,,126.61,,,, +34,1O5UA,35,TYR,174.37,59.58,36.274,,132.663,,,118.741,,,,,,,,,,7.938,3.991,,3.396,2.649,7.032,7.032,,,,,6.375,6.375,,,,,,,,,,,,,,127.07,,,, +35,1O5UA,36,ASP,175.46,55.03,40.924,,,,,,,,,,,,,,,8.089,4.185,,2.59,2.464,,,,,,,,,,,,,,,,,,,,,,125.663,,,, 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-1O82D,ILE,59,8.45,3.22,,,, -1O82D,LYS,60,7.91,3.93,,,, -1O82D,LYS,61,7.59,4.08,,,, -1O82D,LYS,62,8.2,4.41,,,, -1O82D,GLY,63,8.27,,,,, -1O82D,LYS,64,8.67,3.65,,,, -1O82D,ARG,65,8.55,3.91,,,, -1O82D,ALA,66,8.4,4.28,,,, -1O82D,VAL,67,8.06,3.88,,,, -1O82D,ILE,68,8.33,3.63,,,, -1O82D,ALA,69,7.71,4.24,,,, -1O82D,TRP,70,8.38,4.53,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1O82D,1,MET,,,,,,,,,,,,,,,,,,9.0,3.63,,2.32,1.98,,,,,,1.96,,,,,,,,,,3.28,2.26,,,,,,,,, +1,1O82D,2,ALA,,,,,,,,,,,,,,,,,,7.87,4.46,1.52,,,,,,,,,,,,,,,,,,,,,,,,,,,, +2,1O82D,3,LYS,,,,,,,,,,,,,,,,,,8.36,3.99,,1.95,1.82,,1.7,,,1.7,,,2.97,2.97,,,,,,,1.41,1.41,,,,,,,,, +3,1O82D,4,GLU,,,,,,,,,,,,,,,,,,8.7,3.9,,0.99,0.71,,,,,,,,,,,,,,,,1.7,1.45,,,,,,,,, +4,1O82D,5,PHE,,,,,,,,,,,,,,,,,,6.4,3.49,,2.69,2.69,6.88,6.88,,,,,6.47,6.47,,,,,,,,,,,7.06,,,,,,, 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+28,1O82D,29,VAL,,,,,,,,,,,,,,,,,,8.63,3.49,2.09,,,,,,,,,,,,,,,1.06,,,0.88,,,,,,,,,, +29,1O82D,30,SER,,,,,,,,,,,,,,,,,,8.37,4.18,,4.05,4.03,,,,,,,,,,,,,,,,,,,,,,,,,, +30,1O82D,31,ILE,,,,,,,,,,,,,,,,,,7.92,3.65,1.69,,,1.01,,,,,,,,,,,,,1.96,1.89,0.72,,,,,,,,,, +31,1O82D,32,LEU,,,,,,,,,,,,,,,,,,8.04,3.99,,1.85,1.22,0.76,0.75,,,,,,,,,,1.83,,,,,,,,,,,,,, +32,1O82D,33,THR,,,,,,,,,,,,,,,,,,8.56,3.77,4.21,,,,,,,,,,,,,,,,,,1.19,,,,,,,,,, +33,1O82D,34,ALA,,,,,,,,,,,,,,,,,,7.43,4.19,1.57,,,,,,,,,,,,,,,,,,,,,,,,,,,, +34,1O82D,35,VAL,,,,,,,,,,,,,,,,,,7.45,4.06,2.32,,,,,,,,,,,,,,,1.21,,,1.08,,,,,,,,,, +35,1O82D,36,GLY,,,,,,,,,,,,,,,,,,7.39,4.195,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +36,1O82D,37,SER,,,,,,,,,,,,,,,,,,9.07,4.06,,3.98,3.98,,,,,,,,,,,,,,,,,,,,,,,,,, +37,1O82D,38,GLY,,,,,,,,,,,,,,,,,,9.39,4.18,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +38,1O82D,39,GLY,,,,,,,,,,,,,,,,,,7.24,4.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +39,1O82D,40,LEU,,,,,,,,,,,,,,,,,,7.88,4.01,,1.92,1.51,0.92,0.89,,,,,,,,,,1.76,,,,,,,,,,,,,, +40,1O82D,41,SER,,,,,,,,,,,,,,,,,,8.44,4.3,,4.19,4.19,,,,,,,,,,,,,,,,,,,,,,,,,, +41,1O82D,42,LEU,,,,,,,,,,,,,,,,,,7.43,3.34,,1.57,0.29,0.67,0.54,,,,,,,,,,1.18,,,,,,,,,,,,,, +42,1O82D,43,LEU,,,,,,,,,,,,,,,,,,7.76,3.77,,1.9,1.39,0.89,0.85,,,,,,,,,,1.74,,,,,,,,,,,,,, +43,1O82D,44,ALA,,,,,,,,,,,,,,,,,,7.91,4.11,1.49,,,,,,,,,,,,,,,,,,,,,,,,,,,, +44,1O82D,45,ALA,,,,,,,,,,,,,,,,,,7.79,4.05,1.62,,,,,,,,,,,,,,,,,,,,,,,,,,,, +45,1O82D,46,ALA,,,,,,,,,,,,,,,,,,7.05,3.1,0.99,,,,,,,,,,,,,,,,,,,,,,,,,,,, +46,1O82D,47,GLY,,,,,,,,,,,,,,,,,,7.49,3.7800000000000002,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +47,1O82D,48,ARG,,,,,,,,,,,,,,,,,,8.84,4.14,,1.72,1.98,,3.21,,,3.21,7.22,,,,,,,,,,1.84,1.72,,,,,,,,, +48,1O82D,49,GLU,,,,,,,,,,,,,,,,,,7.98,4.35,,2.23,2.13,,,,,,,,,,,,,,,,2.62,2.54,,,,,,,,, +49,1O82D,50,SER,,,,,,,,,,,,,,,,,,8.36,4.51,,4.24,3.99,,,,,,,,,,,,,,,,,,,,,,,,,, +50,1O82D,51,ILE,,,,,,,,,,,,,,,,,,8.79,4.19,2.0,,,0.89,,,,,,,,,,,,,1.86,1.21,0.93,,,,,,,,,, +51,1O82D,52,LYS,,,,,,,,,,,,,,,,,,7.24,3.93,,1.87,1.63,,1.62,,,1.55,,,2.93,2.93,,,,,,,1.42,1.42,,,,,,,,, +52,1O82D,53,ALA,,,,,,,,,,,,,,,,,,7.37,4.04,1.55,,,,,,,,,,,,,,,,,,,,,,,,,,,, +53,1O82D,54,TYR,,,,,,,,,,,,,,,,,,8.78,4.16,,2.97,3.16,7.01,7.01,,,,,6.79,6.79,,,,,,,,,,,,,,,,,, +54,1O82D,55,LEU,,,,,,,,,,,,,,,,,,8.25,3.95,,2.11,1.22,1.01,0.79,,,,,,,,,,2.19,,,,,,,,,,,,,, +55,1O82D,56,LYS,,,,,,,,,,,,,,,,,,8.49,3.79,,1.86,1.86,,1.67,,,1.55,,,2.93,2.93,,,,,,,1.33,1.33,,,,,,,,, +56,1O82D,57,LYS,,,,,,,,,,,,,,,,,,7.8,3.93,,1.88,1.88,,1.51,,,1.51,,,2.97,2.97,,,,,,,1.34,1.34,,,,,,,,, +57,1O82D,58,GLU,,,,,,,,,,,,,,,,,,7.58,3.69,,1.78,1.71,,,,,,,,,,,,,,,,1.88,1.62,,,,,,,,, +58,1O82D,59,ILE,,,,,,,,,,,,,,,,,,8.45,3.22,1.84,,,0.86,,,,,,,,,,,,,1.99,0.66,0.84,,,,,,,,,, +59,1O82D,60,LYS,,,,,,,,,,,,,,,,,,7.91,3.93,,1.9,1.87,,1.8,,,1.8,,,3.03,3.03,,,,,,,1.41,1.41,,,,,,,,, +60,1O82D,61,LYS,,,,,,,,,,,,,,,,,,7.59,4.08,,1.71,1.71,,1.53,,,1.53,,,2.82,2.82,,,,,,,1.41,1.41,,,,,,,,, +61,1O82D,62,LYS,,,,,,,,,,,,,,,,,,8.2,4.41,,1.73,1.67,,1.22,,,1.22,,,2.52,2.38,,,,,,,0.88,0.88,,,,,,,,, +62,1O82D,63,GLY,,,,,,,,,,,,,,,,,,8.27,4.1899999999999995,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +63,1O82D,64,LYS,,,,,,,,,,,,,,,,,,8.67,3.65,,1.84,1.82,,1.56,,,1.56,,,2.92,2.86,,,,,,,1.31,1.45,,,,,,,,, +64,1O82D,65,ARG,,,,,,,,,,,,,,,,,,8.55,3.91,,1.87,1.81,,3.23,,,3.23,7.25,,,,,,,,,,1.79,1.63,,,,,,,,, +65,1O82D,66,ALA,,,,,,,,,,,,,,,,,,8.4,4.28,1.45,,,,,,,,,,,,,,,,,,,,,,,,,,,, +66,1O82D,67,VAL,,,,,,,,,,,,,,,,,,8.06,3.88,2.21,,,,,,,,,,,,,,,0.88,,,1.18,,,,,,,,,, +67,1O82D,68,ILE,,,,,,,,,,,,,,,,,,8.33,3.63,2.04,,,0.88,,,,,,,,,,,,,1.93,1.93,0.97,,,,,,,,,, +68,1O82D,69,ALA,,,,,,,,,,,,,,,,,,7.71,4.24,1.57,,,,,,,,,,,,,,,,,,,,,,,,,,,, +69,1O82D,70,TRP,,,,,,,,,,,,,,,,,,8.38,4.53,,3.69,3.42,7.36,,,,,,10.31,,7.89,,,,,,,,,7.37,,7.68,6.79,,,,, diff --git a/train_model/test_targets/1OBOA.csv b/train_model/test_targets/1OBOA.csv index 156c745..6884237 100644 --- a/train_model/test_targets/1OBOA.csv +++ b/train_model/test_targets/1OBOA.csv @@ -1,170 +1,146 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1OBOA,ALA,1001,,,,,, -1OBOA,LYS,1002,,4.41,,,, -1OBOA,LYS,1003,8.0,4.8,,,,119.8 -1OBOA,ILE,1004,8.51,4.57,,,,120.7 -1OBOA,GLY,1005,8.11,,,,,117.6 -1OBOA,LEU,1006,8.8,5.83,,,,130.8 -1OBOA,PHE,1007,9.49,5.52,,,,128.4 -1OBOA,TYR,1008,8.78,6.69,,,, -1OBOA,GLY,1009,,,,,, -1OBOA,THR,1010,,,,,, -1OBOA,GLN,1011,,,,,, -1OBOA,THR,1012,,,,,, -1OBOA,GLY,1013,,,,,, -1OBOA,LYS,1014,8.18,4.77,,,,126.1 -1OBOA,THR,1015,,,,,, -1OBOA,GLU,1016,,,,,, -1OBOA,SER,1017,,4.22,,,, -1OBOA,VAL,1018,7.92,3.42,,,,121.1 -1OBOA,ALA,1019,8.16,3.62,,,,122.1 -1OBOA,GLU,1020,7.71,3.65,,,,116.3 -1OBOA,ILE,1021,7.5,3.77,,,,120.7 -1OBOA,ILE,1022,8.3,3.25,,,,120.3 -1OBOA,ARG,1023,8.31,3.71,,,,119.2 -1OBOA,ASP,1024,8.25,4.43,,,,120.3 -1OBOA,GLU,1025,8.51,4.01,,,,121.0 -1OBOA,PHE,1026,8.01,4.0,,,,117.4 -1OBOA,GLY,1027,7.97,,,,,105.8 -1OBOA,ASN,1028,8.91,4.36,,,,118.7 -1OBOA,ASP,1029,8.87,4.51,,,,116.0 -1OBOA,VAL,1030,7.64,4.03,,,,118.2 -1OBOA,VAL,1031,7.88,4.74,,,,119.4 -1OBOA,THR,1032,8.5,4.38,,,,123.7 -1OBOA,LEU,1033,8.63,4.73,,,,127.0 -1OBOA,HIS,1034,9.21,4.26,,,,120.9 -1OBOA,ASP,1035,8.24,3.61,,,,125.2 -1OBOA,VAL,1036,8.27,4.26,,,,124.6 -1OBOA,SER,1037,8.86,4.13,,,,117.6 -1OBOA,GLN,1038,7.71,4.56,,,,119.2 -1OBOA,ALA,1039,7.2,4.59,,,,121.8 -1OBOA,GLU,1040,8.26,4.59,,,,118.3 -1OBOA,VAL,1041,9.35,3.63,,,,122.4 -1OBOA,THR,1042,7.1,3.83,,,,106.8 -1OBOA,ASP,1043,8.21,4.45,,,,124.3 -1OBOA,LEU,1044,8.21,4.33,,,,124.3 -1OBOA,ASN,1045,7.26,4.15,,,,111.5 -1OBOA,ASP,1046,7.31,4.31,,,,116.6 -1OBOA,TYR,1047,6.85,4.68,,,,115.3 -1OBOA,GLN,1048,9.51,4.22,,,,120.5 -1OBOA,TYR,1049,6.92,5.3,,,,117.4 -1OBOA,LEU,1050,9.0,5.57,,,,123.8 -1OBOA,ILE,1051,8.94,4.88,,,,118.7 -1OBOA,ILE,1052,9.6,4.99,,,,131.1 -1OBOA,GLY,1053,9.27,,,,, -1OBOA,CYS,1054,,,,,, -1OBOA,PRO,1055,,,,,, -1OBOA,THR,1056,,,,,, -1OBOA,LEU,1057,,,,,, -1OBOA,ASN,1058,,,,,, -1OBOA,ILE,1059,,,,,, -1OBOA,GLY,1060,9.27,,,,, -1OBOA,GLU,1061,,,,,, -1OBOA,LEU,1062,,,,,, -1OBOA,GLN,1063,,,,,, -1OBOA,SER,1064,8.73,4.33,,,,119.0 -1OBOA,ASP,1065,,,,,, -1OBOA,TRP,1066,,,,,, -1OBOA,GLU,1067,,,,,, -1OBOA,GLY,1068,,,,,, -1OBOA,LEU,1069,8.01,4.14,,,, -1OBOA,TYR,1070,8.69,,,,, -1OBOA,SER,1071,8.04,4.21,,,,112.2 -1OBOA,GLU,1072,7.83,4.48,,,,120.2 -1OBOA,LEU,1073,7.44,3.99,,,,117.9 -1OBOA,ASP,1074,7.71,4.33,,,,115.1 -1OBOA,ASP,1075,7.75,4.7,,,,116.3 -1OBOA,VAL,1076,7.55,4.0,,,,120.5 -1OBOA,ASP,1077,8.64,4.9,,,,126.1 -1OBOA,PHE,1078,8.32,4.2,,,,123.1 -1OBOA,ASN,1079,8.64,4.46,,,,119.6 -1OBOA,GLY,1080,8.64,,,,,113.3 -1OBOA,LYS,1081,8.11,4.9,,,,119.1 -1OBOA,LEU,1082,8.08,5.55,,,,124.4 -1OBOA,VAL,1083,8.92,5.01,,,,123.5 -1OBOA,ALA,1084,8.76,5.58,,,,129.3 -1OBOA,TYR,1085,10.72,5.7,,,,118.7 -1OBOA,PHE,1086,9.16,5.12,,,,114.0 -1OBOA,GLY,1087,7.92,,,,,104.3 -1OBOA,THR,1088,8.16,5.2,,,,119.6 -1OBOA,GLY,1089,8.24,,,,,109.8 -1OBOA,ASP,1090,8.18,5.17,,,,119.4 -1OBOA,GLN,1091,8.71,3.59,,,,123.3 -1OBOA,ILE,1092,7.48,4.1,,,,117.3 -1OBOA,GLY,1093,8.87,,,,,109.2 -1OBOA,TYR,1094,7.56,5.05,,,,119.9 -1OBOA,ALA,1095,7.34,4.33,,,,121.0 -1OBOA,ASP,1096,8.69,4.87,,,,115.7 -1OBOA,ASN,1097,7.82,5.21,,,,119.8 -1OBOA,PHE,1098,7.66,4.64,,,, -1OBOA,GLN,1099,,,,,, -1OBOA,ASP,1100,7.2,4.12,,,,117.2 -1OBOA,ALA,1101,8.46,3.72,,,,117.7 -1OBOA,ILE,1102,7.2,3.89,,,,117.2 -1OBOA,GLY,1103,7.14,,,,,107.8 -1OBOA,ILE,1104,8.11,3.71,,,,123.9 -1OBOA,LEU,1105,7.88,3.82,,,,120.2 -1OBOA,GLU,1106,7.88,3.9,,,,119.4 -1OBOA,GLU,1107,7.59,3.77,,,,118.8 -1OBOA,LYS,1108,7.03,4.13,,,,118.1 -1OBOA,ILE,1109,8.48,2.91,,,,120.5 -1OBOA,SER,1110,8.94,4.8,,,,117.4 -1OBOA,GLN,1111,7.65,4.15,,,,124.9 -1OBOA,ARG,1112,7.5,4.42,,,,116.1 -1OBOA,GLY,1113,7.69,,,,,106.9 -1OBOA,GLY,1114,8.47,,,,,110.5 -1OBOA,LYS,1115,8.18,4.77,,,,126.1 -1OBOA,THR,1116,8.58,5.33,,,,126.7 -1OBOA,VAL,1117,8.9,4.55,,,,121.7 -1OBOA,GLY,1118,9.23,,,,,107.5 -1OBOA,TYR,1119,7.52,4.45,,,,115.6 -1OBOA,TRP,1120,8.62,5.39,,,,123.6 -1OBOA,SER,1121,7.55,4.39,,,,119.9 -1OBOA,THR,1122,8.36,4.4,,,,112.7 -1OBOA,ASP,1123,8.45,4.51,,,,125.2 -1OBOA,GLY,1124,9.01,,,,,111.1 -1OBOA,TYR,1125,7.63,5.08,,,,116.8 -1OBOA,ASP,1126,9.45,4.97,,,,124.3 -1OBOA,PHE,1127,7.68,4.85,,,,117.0 -1OBOA,ASN,1128,9.13,4.86,,,,118.0 -1OBOA,ASP,1129,9.0,4.97,,,,118.7 -1OBOA,SER,1130,8.55,4.67,,,,111.1 -1OBOA,LYS,1131,9.18,4.46,,,,127.6 -1OBOA,ALA,1132,9.22,4.11,,,,121.8 -1OBOA,LEU,1133,7.04,4.68,,,,119.0 -1OBOA,ARG,1134,9.66,4.59,,,,124.9 -1OBOA,ASN,1135,7.5,4.27,,,,118.5 -1OBOA,GLY,1136,8.54,,,,,102.9 -1OBOA,LYS,1137,7.5,4.64,,,,118.5 -1OBOA,PHE,1138,9.4,5.14,,,,118.3 -1OBOA,VAL,1139,8.4,3.84,,,,113.7 -1OBOA,GLY,1140,6.42,,,,,101.6 -1OBOA,LEU,1141,6.84,2.43,,,, -1OBOA,ALA,1142,5.2,4.02,,,, -1OBOA,LEU,1143,8.54,4.39,,,,125.1 -1OBOA,ASP,1144,8.35,5.39,,,,119.3 -1OBOA,GLU,1145,8.85,4.21,,,,125.0 -1OBOA,ASP,1146,8.61,4.58,,,,121.1 -1OBOA,ASN,1147,8.93,4.97,,,,113.5 -1OBOA,GLN,1148,7.58,5.07,,,,117.1 -1OBOA,SER,1149,8.73,4.33,,,,119.0 -1OBOA,ASP,1150,9.21,4.46,,,,119.0 -1OBOA,LEU,1151,7.59,4.63,,,,117.6 -1OBOA,THR,1152,7.35,4.31,,,,118.3 -1OBOA,ASP,1153,8.84,4.19,,,,121.5 -1OBOA,ASP,1154,8.63,4.42,,,,118.7 -1OBOA,ARG,1155,8.24,4.28,,,,120.7 -1OBOA,ILE,1156,8.51,3.37,,,,117.3 -1OBOA,LYS,1157,8.09,3.62,,,,117.8 -1OBOA,SER,1158,8.33,4.41,,,,115.4 -1OBOA,TRP,1159,8.98,4.54,,,,126.4 -1OBOA,VAL,1160,9.02,2.95,,,,117.6 -1OBOA,ALA,1161,7.34,3.91,,,,120.5 -1OBOA,GLN,1162,7.66,4.13,,,,120.5 -1OBOA,LEU,1163,8.78,3.44,,,,120.5 -1OBOA,LYS,1164,8.71,3.9,,,,119.0 -1OBOA,SER,1165,7.07,4.42,,,,111.4 -1OBOA,GLU,1166,8.35,4.17,,,,122.0 -1OBOA,PHE,1167,9.21,4.7,,,,116.2 -1OBOA,GLY,1168,7.52,,,,,107.5 -1OBOA,LEU,1169,8.01,4.14,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1OBOA,2,LYS,,,,,,,,,,,,,,,,,,,4.41,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +1,1OBOA,3,LYS,,,,,,,,,,,,,,,,,,8.0,4.8,,1.92,1.92,,,,,,,,,,,,,,,,,1.56,,,,,119.8,,,, +2,1OBOA,4,ILE,,,,,,,,,,,,,,,,,,8.51,4.57,1.21,,,-0.19,,,,,,,,,,,,,1.02,0.18,0.29,,,,,,120.7,,,, +3,1OBOA,5,GLY,,,,,,,,,,,,,,,,,,8.11,2.91,,,,,,,,,,,,,,,,,,,,,,,,,117.6,,,, +4,1OBOA,6,LEU,,,,,,,,,,,,,,,,,,8.8,5.83,,1.88,1.88,1.12,0.89,,,,,,,,,,,,,,,,,,,,130.8,,,, +5,1OBOA,7,PHE,,,,,130.9,130.9,,,,,,,,,,,,9.49,5.52,,3.14,2.69,6.85,6.85,,,,,,,,,,,,,,,,,,,,128.4,,,, +6,1OBOA,8,TYR,,,,,,,,,,,,,,,,,,8.78,6.69,,,,,,,,,,,,,,,,,,,,,,,,,121.0,,,, +7,1OBOA,17,SER,,,,,,,,,,,,,,,,,,,4.22,,3.98,3.98,,,,,,,,,,,,,,,,,,,,,,,,,, +8,1OBOA,18,VAL,,,,,,,,,,,,,,,,,,7.92,3.42,2.03,,,,,,,,,,,,,,,0.87,,,0.38,,,,,,121.1,,,, +9,1OBOA,19,ALA,,,,,,,,,,,,,,,,,,8.16,3.62,1.07,,,,,,,,,,,,,,,,,,,,,,,,122.1,,,, +10,1OBOA,20,GLU,,,,,,,,,,,,,,,,,,7.71,3.65,,2.18,1.97,,,,,,,,,,,,,,,,2.43,2.38,,,,,116.3,,,, +11,1OBOA,21,ILE,,,,,,,,,,,,,,,,,,7.5,3.77,1.9,,,0.76,,,,,,,,,,,,,1.82,1.04,0.93,,,,,,120.7,,,, +12,1OBOA,22,ILE,,,,,,,,,,,,,,,,,,8.3,3.25,1.73,,,-0.01,,,,,,,,,,,,,0.9,0.54,0.9,,,,,,120.3,,,, +13,1OBOA,23,ARG,,,,,,,,,,,,,,,,,,8.31,3.71,,2.37,,,,,,,,,,,,,,,,,,,,,,,119.2,,,, +14,1OBOA,24,ASP,,,,,,,,,,,,,,,,,,8.25,4.43,,2.86,2.71,,,,,,,,,,,,,,,,,,,,,,120.3,,,, +15,1OBOA,25,GLU,,,,,,,,,,,,,,,,,,8.51,4.01,,2.01,1.91,,,,,,,,,,,,,,,,2.24,2.24,,,,,121.0,,,, +16,1OBOA,26,PHE,,,,,132.2,132.2,,,,,,,,,,,,8.01,4.0,,2.98,2.98,7.2,7.2,,,,,6.79,6.79,,,,,,,,,,,,,,117.4,,,, +17,1OBOA,27,GLY,,,,,,,,,,,,,,,,,,7.97,4.105,,,,,,,,,,,,,,,,,,,,,,,,,105.8,,,, +18,1OBOA,28,ASN,,,,,,,,,,,,,,,,,,8.91,4.36,,2.86,2.86,,,7.68,6.98,,,,,,,,,,,,,,,,,,118.7,113.5,,, +19,1OBOA,29,ASP,,,,,,,,,,,,,,,,,,8.87,4.51,,2.86,2.68,,,,,,,,,,,,,,,,,,,,,,116.0,,,, +20,1OBOA,30,VAL,,,,,,,,,,,,,,,,,,7.64,4.03,2.04,,,,,,,,,,,,,,,1.02,,,0.84,,,,,,118.2,,,, +21,1OBOA,31,VAL,,,,,,,,,,,,,,,,,,7.88,4.74,1.81,,,,,,,,,,,,,,,0.66,,,0.53,,,,,,119.4,,,, +22,1OBOA,32,THR,,,,,,,,,,,,,,,,,,8.5,4.38,4.08,,,,,,,,,,,,,,,,,,0.93,,,,,,123.7,,,, +23,1OBOA,33,LEU,,,,,,,,,,,,,,,,,,8.63,4.73,,1.84,1.63,0.87,0.81,,,,,,,,,,1.61,,,,,,,,,,127.0,,,, +24,1OBOA,34,HIS,,,,,,136.6,,125.3,,,,,,,,,,9.21,4.26,,,,,7.82,,,,,5.81,,,,,,,,,,,,,,,120.9,,,, +25,1OBOA,35,ASP,,,,,,,,,,,,,,,,,,8.24,3.61,,2.57,2.42,,,,,,,,,,,,,,,,,,,,,,125.2,,,, +26,1OBOA,36,VAL,,,,,,,,,,,,,,,,,,8.27,4.26,2.12,,,,,,,,,,,,,,,0.73,,,0.73,,,,,,124.6,,,, +27,1OBOA,37,SER,,,,,,,,,,,,,,,,,,8.86,4.13,,3.93,3.84,,,,,,,,,,,,,,,,,,,,,,117.6,,,, +28,1OBOA,38,GLN,,,,,,,,,,,,,,,,,,7.71,4.56,,1.86,1.86,,,,,,,,,,7.43,6.78,,,,,2.31,2.31,,,,,119.2,,,,112.7 +29,1OBOA,39,ALA,,,,,,,,,,,,,,,,,,7.2,4.59,1.36,,,,,,,,,,,,,,,,,,,,,,,,121.8,,,, +30,1OBOA,40,GLU,,,,,,,,,,,,,,,,,,8.26,4.59,,2.06,1.74,,,,,,,,,,,,,,,,2.25,2.25,,,,,118.3,,,, +31,1OBOA,41,VAL,,,,,,,,,,,,,,,,,,9.35,3.63,2.08,,,,,,,,,,,,,,,0.94,,,0.94,,,,,,122.4,,,, +32,1OBOA,42,THR,,,,,,,,,,,,,,,,,,7.1,3.83,,,,,,,,,,,,,,,,,,,1.2,,,,,,106.8,,,, +33,1OBOA,43,ASP,,,,,,,,,,,,,,,,,,8.21,4.45,,2.98,2.74,,,,,,,,,,,,,,,,,,,,,,124.3,,,, 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+56,1OBOA,80,GLY,,,,,,,,,,,,,,,,,,8.64,3.995,,,,,,,,,,,,,,,,,,,,,,,,,113.3,,,, +57,1OBOA,81,LYS,,,,,,,,,,,,,,,,,,8.11,4.9,,1.97,1.47,,,,,,,,,,,,,,,,1.28,1.28,,,,,119.1,,,, +58,1OBOA,82,LEU,,,,,,,,,,,,,,,,,,8.08,5.55,,2.18,1.75,1.3,1.1,,,,,,,,,,2.05,,,,,,,,,,124.4,,,, +59,1OBOA,83,VAL,,,,,,,,,,,,,,,,,,8.92,5.01,1.88,,,,,,,,,,,,,,,0.71,,,0.54,,,,,,123.5,,,, +60,1OBOA,84,ALA,,,,,,,,,,,,,,,,,,8.76,5.58,1.45,,,,,,,,,,,,,,,,,,,,,,,,129.3,,,, +61,1OBOA,85,TYR,,,,,,,,,,,,,,,,,,10.72,5.7,,2.51,2.28,,,,,,,,,,,,,,,,,,,,,,118.7,,,, +62,1OBOA,86,PHE,,,,,,,,,,,,,,,,,,9.16,5.12,,2.51,2.28,6.73,6.73,,,,,,,,,,,,,,,,,,,,114.0,,,, +63,1OBOA,87,GLY,,,,,,,,,,,,,,,,,,7.92,3.965,,,,,,,,,,,,,,,,,,,,,,,,,104.3,,,, +64,1OBOA,88,THR,,,,,,,,,,,,,,,,,,8.16,5.2,3.68,,,,,,,,,,,,,,,,,,1.16,,,,,,119.6,,,, +65,1OBOA,89,GLY,,,,,,,,,,,,,,,,,,8.24,4.035,,,,,,,,,,,,,,,,,,,,,,,,,109.8,,,, +66,1OBOA,90,ASP,,,,,,,,,,,,,,,,,,8.18,5.17,,3.13,3.02,,,,,,,,,,,,,,,,,,,,,,119.4,,,, +67,1OBOA,91,GLN,,,,,,,,,,,,,,,,,,8.71,3.59,,2.31,2.15,,,,,,,,,,9.24,6.34,,,,,2.88,2.88,,,,,123.3,,,,109.4 +68,1OBOA,92,ILE,,,,,,,,,,,,,,,,,,7.48,4.1,1.97,,,0.79,,,,,,,,,,,,,1.46,1.26,0.87,,,,,,117.3,,,, +69,1OBOA,93,GLY,,,,,,,,,,,,,,,,,,8.87,3.665,,,,,,,,,,,,,,,,,,,,,,,,,109.2,,,, +70,1OBOA,94,TYR,,,,,,,,,,,,,,,,,,7.56,5.05,,3.16,2.99,,,,,,,,,,,,,,,,,,,,,,119.9,,,, +71,1OBOA,95,ALA,,,,,,,,,,,,,,,,,,7.34,4.33,1.55,,,,,,,,,,,,,,,,,,,,,,,,121.0,,,, +72,1OBOA,96,ASP,,,,,,,,,,,,,,,,,,8.69,4.87,,2.9,2.59,,,,,,,,,,,,,,,,,,,,,,115.7,,,, +73,1OBOA,97,ASN,,,,,,,,,,,,,,,,,,7.82,5.21,,3.17,1.97,,,8.61,6.63,,,,,,,,,,,,,,,,,,119.8,111.8,,, +74,1OBOA,98,PHE,,,,,,,,,,,,,,,,,,7.66,4.64,,3.31,2.79,,,,,,,,,,,,,,,,,,,,,,122.0,,,, +75,1OBOA,100,ASP,,,,,,,,,,,,,,,,,,7.2,4.12,,2.44,2.44,,,,,,,,,,,,,,,,,,,,,,117.2,,,, +76,1OBOA,101,ALA,,,,,,,,,,,,,,,,,,8.46,3.72,1.28,,,,,,,,,,,,,,,,,,,,,,,,117.7,,,, +77,1OBOA,102,ILE,,,,,,,,,,,,,,,,,,7.2,3.89,1.5,,,,,,,,,,,,,,,,1.37,1.13,,,,,,,117.2,,,, +78,1OBOA,103,GLY,,,,,,,,,,,,,,,,,,7.14,3.38,,,,,,,,,,,,,,,,,,,,,,,,,107.8,,,, +79,1OBOA,104,ILE,,,,,,,,,,,,,,,,,,8.11,3.71,1.7,,,0.95,,,,,,,,,,,,,1.53,,0.65,,,,,,123.9,,,, +80,1OBOA,105,LEU,,,,,,,,,,,,,,,,,,7.88,3.82,,1.51,1.01,0.52,-0.16,,,,,,,,,,1.41,,,,,,,,,,120.2,,,, +81,1OBOA,106,GLU,,,,,,,,,,,,,,,,,,7.88,3.9,,1.52,0.29,,,,,,,,,,,,,,,,,,,,,,119.4,,,, +82,1OBOA,107,GLU,,,,,,,,,,,,,,,,,,7.59,3.77,,2.04,2.04,,,,,,,,,,,,,,,,,,,,,,118.8,,,, +83,1OBOA,108,LYS,,,,,,,,,,,,,,,,,,7.03,4.13,,2.02,1.85,,,,,,,,,,,,,,,,1.47,1.11,,,,,118.1,,,, +84,1OBOA,109,ILE,,,,,,,,,,,,,,,,,,8.48,2.91,1.93,,,0.54,,,,,,,,,,,,,1.47,-0.04,-0.06,,,,,,120.5,,,, +85,1OBOA,110,SER,,,,,,,,,,,,,,,,,,8.94,4.8,,3.99,3.89,,,,,,,,,,,,,,,,,,,,,,117.4,,,, +86,1OBOA,111,GLN,,,,,,,,,,,,,,,,,,7.65,4.15,,2.44,2.31,,,,,,,,,,7.53,6.87,,,,,2.67,2.45,,,,,124.9,,,,111.6 +87,1OBOA,112,ARG,,,,,,,,,,,,,,,,,,7.5,4.42,,1.98,1.98,,,,,,,,,,,,,,,,,,,,,,116.1,,,, +88,1OBOA,113,GLY,,,,,,,,,,,,,,,,,,7.69,4.1000000000000005,,,,,,,,,,,,,,,,,,,,,,,,,106.9,,,, +89,1OBOA,114,GLY,,,,,,,,,,,,,,,,,,8.47,3.55,,,,,,,,,,,,,,,,,,,,,,,,,110.5,,,, +90,1OBOA,115,LYS,,,,,,,,,,,,,,,,,,8.18,4.77,,2.14,1.89,,,,,,,,,,,,,,,,1.56,1.56,,,,,126.1,,,, +91,1OBOA,116,THR,,,,,,,,,,,,,,,,,,8.58,5.33,4.16,,,,,,,,,,,,,,,,,,0.93,,,,,,126.7,,,, +92,1OBOA,117,VAL,,,,,,,,,,,,,,,,,,8.9,4.55,2.18,,,,,,,,,,,,,,,1.0,,,0.4,,,,,,121.7,,,, +93,1OBOA,118,GLY,,,,,,,,,,,,,,,,,,9.23,4.0,,,,,,,,,,,,,,,,,,,,,,,,,107.5,,,, +94,1OBOA,119,TYR,,,,,,,,,,,,,,,,,,7.52,4.45,,2.88,2.88,,,,,,,,,,,,,,,,,,,,,,115.6,,,, +95,1OBOA,120,TRP,,,,,126.4,,,,122.4,,,,,125.4,,114.2,121.3,8.62,5.39,,3.33,2.96,7.29,,,,,,10.38,,8.12,,,,,,,,,7.48,,7.58,7.34,123.6,,,128.8, +96,1OBOA,121,SER,,,,,,,,,,,,,,,,,,7.55,4.39,,3.84,3.5,,,,,,,,,,,,,,,,,,,,,,119.9,,,, +97,1OBOA,122,THR,,,,,,,,,,,,,,,,,,8.36,4.4,4.55,,,,,,,,,,,,,,,,,,0.33,,,,,,112.7,,,, +98,1OBOA,123,ASP,,,,,,,,,,,,,,,,,,8.45,4.51,,2.59,2.55,,,,,,,,,,,,,,,,,,,,,,125.2,,,, +99,1OBOA,124,GLY,,,,,,,,,,,,,,,,,,9.01,3.83,,,,,,,,,,,,,,,,,,,,,,,,,111.1,,,, +100,1OBOA,125,TYR,,,,,,,,,,,,,,,,,,7.63,5.08,,3.24,2.89,,,,,,,,,,,,,,,,,,,,,,116.8,,,, +101,1OBOA,126,ASP,,,,,,,,,,,,,,,,,,9.45,4.97,,2.7,2.42,,,,,,,,,,,,,,,,,,,,,,124.3,,,, +102,1OBOA,127,PHE,,,,,,,,,,,,,,,,,,7.68,4.85,,3.27,3.02,7.17,7.17,,,,,,,,,,,,,,,,,,,,117.0,,,, +103,1OBOA,128,ASN,,,,,,,,,,,,,,,,,,9.13,4.86,,3.02,2.86,,,8.0,6.87,,,,,,,,,,,,,,,,,,118.0,115.0,,, +104,1OBOA,129,ASP,,,,,,,,,,,,,,,,,,9.0,4.97,,2.88,2.62,,,,,,,,,,,,,,,,,,,,,,118.7,,,, +105,1OBOA,130,SER,,,,,,,,,,,,,,,,,,8.55,4.67,,,3.41,,,,,,,,,,,,6.18,,,,,,,,,,111.1,,,, +106,1OBOA,131,LYS,,,,,,,,,,,,,,,,,,9.18,4.46,,2.03,2.03,,1.57,,,1.57,,,,,,,,,,,1.46,1.46,,,,,127.6,,,, +107,1OBOA,132,ALA,,,,,,,,,,,,,,,,,,9.22,4.11,1.37,,,,,,,,,,,,,,,,,,,,,,,,121.8,,,, +108,1OBOA,133,LEU,,,,,,,,,,,,,,,,,,7.04,4.68,,1.84,1.59,1.08,0.5,,,,,,,,,,1.52,,,,,,,,,,119.0,,,, +109,1OBOA,134,ARG,,,,,,,,,,,,,,,,,,9.66,4.59,,1.73,1.49,,3.42,,,3.16,6.74,,,,,,,,,,1.47,1.47,,,,,124.9,,86.7,, +110,1OBOA,135,ASN,,,,,,,,,,,,,,,,,,7.5,4.27,,2.93,2.55,,,7.47,6.85,,,,,,,,,,,,,,,,,,118.5,112.9,,, +111,1OBOA,136,GLY,,,,,,,,,,,,,,,,,,8.54,3.83,,,,,,,,,,,,,,,,,,,,,,,,,102.9,,,, +112,1OBOA,137,LYS,,,,,,,,,,,,,,,,,,7.5,4.64,,1.99,1.6,,,,,,,,,,,,,,,,,,,,,,118.5,,,, +113,1OBOA,138,PHE,,,,,,,,,,,,,,,,,,9.4,5.14,,3.44,3.15,,,,,,,,,,,,,,,,,,,,,,118.3,,,, +114,1OBOA,139,VAL,,,,,,,,,,,,,,,,,,8.4,3.84,1.85,,,,,,,,,,,,,,,0.68,,,0.51,,,,,,113.7,,,, +115,1OBOA,140,GLY,,,,,,,,,,,,,,,,,,6.42,4.55,,,,,,,,,,,,,,,,,,,,,,,,,101.6,,,, +116,1OBOA,141,LEU,,,,,,,,,,,,,,,,,,6.84,2.43,,-0.15,-1.79,-0.03,-0.9,,,,,,,,,,0.38,,,,,,,,,,117.4,,,, +117,1OBOA,142,ALA,,,,,,,,,,,,,,,,,,5.2,4.02,0.18,,,,,,,,,,,,,,,,,,,,,,,,,,,, +118,1OBOA,143,LEU,,,,,,,,,,,,,,,,,,8.54,4.39,,1.95,1.31,0.83,0.69,,,,,,,,,,1.14,,,,,,,,,,125.1,,,, +119,1OBOA,144,ASP,,,,,,,,,,,,,,,,,,8.35,5.39,,2.84,2.35,,,,,,,,,,,,,,,,,,,,,,119.3,,,, +120,1OBOA,145,GLU,,,,,,,,,,,,,,,,,,8.85,4.21,,2.05,1.94,,,,,,,,,,,,,,,,2.23,2.23,,,,,125.0,,,, +121,1OBOA,146,ASP,,,,,,,,,,,,,,,,,,8.61,4.58,,2.77,2.61,,,,,,,,,,,,,,,,,,,,,,121.1,,,, +122,1OBOA,147,ASN,,,,,,,,,,,,,,,,,,8.93,4.97,,2.88,2.43,,,10.1,7.8,,,,,,,,,,,,,,,,,,113.5,124.4,,, +123,1OBOA,148,GLN,,,,,,,,,,,,,,,,,,7.58,5.07,,2.33,2.17,,,,,,,,,,7.03,7.87,,,,,2.55,1.94,,,,,117.1,,,,115.9 +124,1OBOA,149,SER,,,,,,,,,,,,,,,,,,8.73,4.33,,4.15,4.15,,,,,,,,,,,,,,,,,,,,,,119.0,,,, +125,1OBOA,150,ASP,,,,,,,,,,,,,,,,,,9.21,4.46,,2.71,2.71,,,,,,,,,,,,,,,,,,,,,,119.0,,,, +126,1OBOA,151,LEU,,,,,,,,,,,,,,,,,,7.59,4.63,,1.69,1.6,0.81,0.81,,,,,,,,,,1.6,,,,,,,,,,117.6,,,, +127,1OBOA,152,THR,,,,,,,,,,,,,,,,,,7.35,4.31,3.6,,,,,,,,,,,,,,,,,,1.16,,,,,,118.3,,,, +128,1OBOA,153,ASP,,,,,,,,,,,,,,,,,,8.84,4.19,,2.64,2.58,,,,,,,,,,,,,,,,,,,,,,121.5,,,, +129,1OBOA,154,ASP,,,,,,,,,,,,,,,,,,8.63,4.42,,2.72,2.72,,,,,,,,,,,,,,,,,,,,,,118.7,,,, +130,1OBOA,155,ARG,,,,,,,,,,,,,,,,,,8.24,4.28,,2.37,1.7,,,,,,7.63,,,,,,,,,,1.95,1.95,,,,,120.7,,85.5,, +131,1OBOA,156,ILE,,,,,,,,,,,,,,,,,,8.51,3.37,1.88,,,,,,,,,,,,,,,,0.73,0.41,0.65,,,,,,117.3,,,, +132,1OBOA,157,LYS,,,,,,,,,,,,,,,,,,8.09,3.62,,1.88,1.88,,1.59,,,1.59,,,,,,,,,,,1.33,1.33,,,,,117.8,,,, +133,1OBOA,158,SER,,,,,,,,,,,,,,,,,,8.33,4.41,,,,,,,,,,,,,,,,,,,,,,,,,115.4,,,, +134,1OBOA,159,TRP,,,,,127.2,,,,119.3,,,,,124.2,,117.3,120.0,8.98,4.54,,3.02,2.71,7.47,,,,,,11.22,,6.92,,,,,,,,,6.79,,8.28,6.56,126.4,,,132.2, +135,1OBOA,160,VAL,,,,,,,,,,,,,,,,,,9.02,2.95,1.87,,,,,,,,,,,,,,,0.88,,,-0.19,,,,,,117.6,,,, +136,1OBOA,161,ALA,,,,,,,,,,,,,,,,,,7.34,3.91,1.52,,,,,,,,,,,,,,,,,,,,,,,,120.5,,,, +137,1OBOA,162,GLN,,,,,,,,,,,,,,,,,,7.66,4.13,,2.35,2.35,,,,,,,,,,7.83,7.58,,,,,2.49,2.49,,,,,120.5,,,,109.7 +138,1OBOA,163,LEU,,,,,,,,,,,,,,,,,,8.78,3.44,,1.62,0.87,-0.16,-0.54,,,,,,,,,,0.61,,,,,,,,,,120.5,,,, +139,1OBOA,164,LYS,,,,,,,,,,,,,,,,,,8.71,3.9,,1.95,1.84,,1.63,,,1.63,,,,,,,,,,,1.56,1.27,,,,,119.0,,,, +140,1OBOA,165,SER,,,,,,,,,,,,,,,,,,7.07,4.42,,4.11,4.06,,,,,,,,,,,,,,,,,,,,,,111.4,,,, +141,1OBOA,166,GLU,,,,,,,,,,,,,,,,,,8.35,4.17,,2.02,1.64,,,,,,,,,,,,,,,,2.54,2.26,,,,,122.0,,,, +142,1OBOA,167,PHE,,,,,,,,,,,,,,,,,,9.21,4.7,,2.87,2.73,6.87,6.87,,,,,7.06,7.06,,,,,,,,,,,,,,116.2,,,, +143,1OBOA,168,GLY,,,,,,,,,,,,,,,,,,7.52,3.94,,,,,,,,,,,,,,,,,,,,,,,,,107.5,,,, +144,1OBOA,169,LEU,,,,,,,,,,,,,,,,,,8.01,4.14,,1.74,1.61,0.88,0.69,,,,,,,,,,1.57,,,,,,,,,,125.6,,,, diff --git a/train_model/test_targets/1OFFA.csv b/train_model/test_targets/1OFFA.csv index c1fa21c..4ff74c1 100644 --- a/train_model/test_targets/1OFFA.csv +++ b/train_model/test_targets/1OFFA.csv @@ -1,96 +1,97 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1OFFA,ALA,2,,3.76,,,, -1OFFA,SER,3,7.97,4.46,,,,112.8 -1OFFA,TYR,4,8.24,4.84,,,,121.81 -1OFFA,THR,5,9.11,4.64,,,,118.16 -1OFFA,VAL,6,9.39,4.69,,,,130.85 -1OFFA,LYS,7,9.23,4.69,,,,128.9 -1OFFA,LEU,8,8.97,5.23,,,,126.15 -1OFFA,ILE,9,9.01,4.21,,,,124.09 -1OFFA,THR,10,8.28,5.5,,,,121.17 -1OFFA,PRO,11,,4.13,,,, -1OFFA,ASP,12,7.5,4.62,,,,111.8 -1OFFA,GLY,13,7.48,,,,,108.02 -1OFFA,GLU,14,8.5,5.27,,,,120.78 -1OFFA,SER,15,9.04,4.68,,,,120.34 -1OFFA,SER,16,8.58,5.35,,,,118.42 -1OFFA,ILE,17,8.96,4.67,,,,119.47 -1OFFA,GLU,18,8.35,4.86,,,,120.95 -1OFFA,CYS,19,9.16,4.56,,,,124.94 -1OFFA,SER,20,8.81,4.69,,,,124.27 -1OFFA,ASP,21,8.3,4.36,,,,118.62 -1OFFA,ASP,22,7.68,3.99,,,,115.9 -1OFFA,THR,23,7.8,4.4,,,,119.38 -1OFFA,TYR,24,8.46,4.56,,,,123.1 -1OFFA,ILE,25,9.06,3.68,,,,120.07 -1OFFA,LEU,26,7.14,3.72,,,,114.15 -1OFFA,ASP,27,6.62,4.16,,,,116.03 -1OFFA,ALA,28,7.95,4.15,,,,122.45 -1OFFA,ALA,29,8.59,3.82,,,,121.99 -1OFFA,GLU,30,8.4,4.15,,,,118.57 -1OFFA,GLU,31,8.08,3.97,,,,121.7 -1OFFA,ALA,32,7.34,4.33,,,,118.5 -1OFFA,GLY,33,7.78,,,,,105.85 -1OFFA,LEU,34,7.99,4.31,,,,120.77 -1OFFA,ASP,35,8.45,4.8,,,,121.66 -1OFFA,LEU,36,7.93,4.52,,,,123.45 -1OFFA,PRO,37,,4.23,,,, -1OFFA,TYR,38,7.5,4.17,,,,110.67 -1OFFA,SER,39,8.58,4.16,,,,114.73 -1OFFA,CYS,40,7.52,4.32,,,,125.07 -1OFFA,ARG,41,9.84,4.09,,,,126.59 -1OFFA,ALA,42,9.66,4.54,,,,124.67 -1OFFA,GLY,43,7.8,,,,,113.3 -1OFFA,ALA,44,6.68,4.68,,,,123.85 -1OFFA,CYS,45,7.73,3.85,,,,126.36 -1OFFA,SER,46,6.95,4.23,,,,102.64 -1OFFA,THR,47,9.31,3.92,,,,123.12 -1OFFA,CYS,48,7.05,4.82,,,,113.42 -1OFFA,ALA,49,7.28,4.78,,,,126.48 -1OFFA,GLY,50,9.7,,,,,111.65 -1OFFA,LYS,51,9.38,4.74,,,,121.36 -1OFFA,ILE,52,9.57,4.51,,,,128.36 -1OFFA,THR,53,8.58,4.33,,,,117.6 -1OFFA,ALA,54,7.56,4.36,,,,123.54 -1OFFA,GLY,55,8.46,,,,,107.5 -1OFFA,SER,56,7.61,4.59,,,,111.06 -1OFFA,VAL,57,8.22,4.95,,,,109.34 -1OFFA,ASP,58,9.47,4.86,,,,119.69 -1OFFA,GLN,59,9.13,5.46,,,,123.18 -1OFFA,SER,60,8.28,4.09,,,,116.72 -1OFFA,ASP,61,8.68,4.62,,,,118.26 -1OFFA,GLN,62,8.39,4.26,,,,121.93 -1OFFA,SER,63,8.97,,,,,114.13 -1OFFA,PHE,64,7.58,4.25,,,,122.42 -1OFFA,LEU,65,10.34,4.19,,,,120.5 -1OFFA,ASP,66,8.6,4.48,,,,121.9 -1OFFA,ASP,67,8.24,4.17,,,,115.86 -1OFFA,ASP,68,8.05,4.28,,,,120.38 -1OFFA,GLN,69,8.6,4.12,,,,122.28 -1OFFA,ILE,70,8.3,3.85,,,,120.12 -1OFFA,GLU,71,8.33,3.93,,,,123.03 -1OFFA,ALA,72,7.56,4.16,,,,118.47 -1OFFA,GLY,73,7.62,,,,,102.93 -1OFFA,TYR,74,7.83,4.87,,,,118.02 -1OFFA,VAL,75,8.56,4.8,,,,115.98 -1OFFA,LEU,76,8.13,4.58,,,,125.58 -1OFFA,THR,77,6.73,3.38,,,,114.74 -1OFFA,CYS,78,8.56,4.22,,,,118.01 -1OFFA,VAL,79,6.71,2.95,,,,111.31 -1OFFA,ALA,80,6.17,4.92,,,,120.46 -1OFFA,TYR,81,8.92,5.29,,,,122.27 -1OFFA,PRO,82,,4.27,,,, -1OFFA,THR,83,8.25,4.2,,,,109.34 -1OFFA,SER,84,7.49,3.31,,,,115.0 -1OFFA,ASP,85,8.44,4.99,,,,119.09 -1OFFA,CYS,86,8.6,4.99,,,,119.93 -1OFFA,THR,87,8.34,5.3,,,,116.46 -1OFFA,ILE,88,9.21,4.68,,,,125.5 -1OFFA,GLU,89,9.3,5.06,,,,126.21 -1OFFA,THR,90,8.25,4.39,,,,114.45 -1OFFA,HIS,91,9.25,4.45,,,,112.54 -1OFFA,LYS,92,7.34,4.63,,,,113.05 -1OFFA,GLU,93,8.31,3.52,,,,121.09 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+76,1OFFA,77,CYS,,,,,,,,,,,,,,,,,,8.559,4.221,,2.202,2.687,,,,,,,,,,,,,,,,,,,,,,118.802,,,, +77,1OFFA,78,VAL,,,,,,,,,,,,,,,,,,6.706,2.948,2.127,,,,,,,,,,,,,,,0.293,,,0.479,,,,,,112.098,,,, +78,1OFFA,79,ALA,,,,,,,,,,,,,,,,,,6.169,4.918,0.841,,,,,,,,,,,,,,,,,,,,,,,,121.256,,,, +79,1OFFA,80,TYR,,,,,,,,,,,,,,,,,,8.918,5.293,,2.66,3.009,6.203,6.203,,,,,6.868,6.868,,,,,,,,,,,,,,123.061,,,, +80,1OFFA,81,PRO,,,,,,,,,,,,,,,,,,,4.267,,1.846,3.056,,,,,,,,,,,,,,,,2.132,2.709,,,,,,,,, +81,1OFFA,82,THR,,,,,,,,,,,,,,,,,,8.251,4.197,4.296,,,,,,,,,,,,,,,,,,0.975,,,,,,110.129,,,, +82,1OFFA,83,SER,,,,,,,,,,,,,,,,,,7.485,3.311,,3.558,3.858,,,,,,,,,,,,,,,,,,,,,,115.787,,,, +83,1OFFA,84,ASP,,,,,,,,,,,,,,,,,,8.436,4.99,,2.434,2.869,,,,,,,,,,,,,,,,,,,,,,119.885,,,, +84,1OFFA,85,CYS,,,,,,,,,,,,,,,,,,8.603,4.994,,2.81,2.856,,,,,,,,,,,,,,,,,,,,,,120.723,,,, +85,1OFFA,86,THR,,,,,,,,,,,,,,,,,,8.337,5.299,3.827,,,,,,,,,,,,,,,,,,0.949,,,,,,117.252,,,, +86,1OFFA,87,ILE,,,,,,,,,,,,,,,,,,9.211,4.679,1.461,,,0.523,,,,,,,,,,,,,0.7,1.266,0.327,,,,,,126.291,,,, +87,1OFFA,88,GLU,,,,,,,,,,,,,,,,,,9.3,5.061,,1.961,1.955,,,,,,,,,,,,,,,,2.027,2.256,,,,,127.001,,,, +88,1OFFA,89,THR,,,,,,,,,,,,,,,,,,8.25,4.395,4.609,,,,,,,,,,,,,,,,,,0.95,,,,,,115.241,,,, +89,1OFFA,90,HIS,,,,,,,,,,,,,,,,,,9.253,4.454,,3.184,3.189,7.058,,,,,,7.664,,,,,,,,,,,,,,,113.336,,,, +90,1OFFA,91,LYS,,,,,,,,,,,,,,,,,,7.336,4.626,,1.086,2.257,,1.272,,,1.582,,,2.771,2.937,,,,,,,1.148,1.276,,,,,113.841,,,, +91,1OFFA,92,GLU,,,,,,,,,,,,,,,,,,8.312,3.519,,1.831,1.929,,,,,,,,,,,,,,,,2.029,2.243,,,,,121.882,,,, +92,1OFFA,93,GLU,,,,,,,,,,,,,,,,,,8.539,3.714,,1.91,1.947,,,,,,,,,,,,,,,,2.149,2.196,,,,,113.232,,,, +93,1OFFA,94,ASP,,,,,,,,,,,,,,,,,,7.76,4.242,,2.682,2.798,,,,,,,,,,,,,,,,,,,,,,119.258,,,, +94,1OFFA,95,LEU,,,,,,,,,,,,,,,,,,7.606,3.803,,1.117,1.508,-0.162,0.472,,,,,,,,,,1.058,,,,,,,,,,117.738,,,, +95,1OFFA,96,TYR,,,,,,,,,,,,,,,,,,6.921,4.241,,2.629,3.023,6.992,6.992,,,,,6.645,6.645,,,,,,,,,,,,,,123.791,,,, diff --git a/train_model/test_targets/1OKHB.csv b/train_model/test_targets/1OKHB.csv index 84f4f49..aa7833c 100644 --- a/train_model/test_targets/1OKHB.csv +++ b/train_model/test_targets/1OKHB.csv @@ -1,47 +1,47 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1OKHB,LYS,1,8.36,4.265000000000001,,,, -1OKHB,SER,2,8.98,4.99,,,, -1OKHB,CYS,3,9.14,5.0,,,, -1OKHB,CYS,4,9.44,5.3,,,, -1OKHB,PRO,5,,4.45,,,, -1OKHB,ASN,6,6.98,4.55,,,, -1OKHB,THR,7,9.13,3.91,,,, -1OKHB,THR,8,8.29,3.97,,,, -1OKHB,GLY,9,8.69,,,,, -1OKHB,ARG,10,7.75,4.59,,,, -1OKHB,ASN,11,8.66,4.6,,,, -1OKHB,ILE,12,8.54,3.8,,,, -1OKHB,TYR,13,9.09,3.68,,,, -1OKHB,ASN,14,9.05,4.33,,,, -1OKHB,ALA,15,8.11,4.14,,,, -1OKHB,CYS,16,8.18,4.31,,,, -1OKHB,ARG,17,8.75,3.97,,,, -1OKHB,LEU,18,7.82,4.22,,,, -1OKHB,THR,19,7.49,4.45,,,, -1OKHB,GLY,20,7.97,,,,, -1OKHB,ALA,21,6.93,4.52,,,, -1OKHB,PRO,22,,4.45,,,, -1OKHB,ARG,23,9.3,3.88,,,, -1OKHB,PRO,24,,4.37,,,, -1OKHB,THR,25,6.91,4.01,,,, -1OKHB,CYS,26,7.97,4.72,,,, -1OKHB,ALA,27,9.61,3.94,,,, -1OKHB,LYS,28,7.67,4.12,,,, -1OKHB,LEU,29,7.83,4.2,,,, -1OKHB,SER,30,7.63,4.32,,,, -1OKHB,GLY,31,8.03,,,,, -1OKHB,CYS,32,8.09,5.0,,,, -1OKHB,LYS,33,9.06,4.53,,,, -1OKHB,ILE,34,8.63,4.6,,,, -1OKHB,ILE,35,8.82,4.79,,,, -1OKHB,SER,36,8.84,4.56,,,, -1OKHB,GLY,37,7.84,,,,, -1OKHB,SER,38,8.4,4.54,,,, -1OKHB,THR,39,7.94,4.51,,,, -1OKHB,CYS,40,9.27,4.8,,,, -1OKHB,PRO,41,,4.67,,,, -1OKHB,SER,42,8.97,4.05,,,, -1OKHB,ASP,43,8.65,4.54,,,, -1OKHB,TYR,44,7.79,4.38,,,, -1OKHB,PRO,45,,4.56,,,, -1OKHB,LYS,46,8.36,4.265000000000001,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1OKHB,1,LYS,,,,,,,,,,,,,,,,,,,4.17,,1.98,1.98,,1.44,,,1.56,,,3.08,3.08,,,,,,,1.26,1.73,,7.59,,,,,,, +1,1OKHB,2,SER,,,,,,,,,,,,,,,,,,8.98,4.99,,2.83,3.69,,,,,,,,,,,,,,,,,,,,,,,,,, +2,1OKHB,3,CYS,,,,,,,,,,,,,,,,,,9.14,5.0,,2.3,4.37,,,,,,,,,,,,,,,,,,,,,,,,,, +3,1OKHB,4,CYS,,,,,,,,,,,,,,,,,,9.44,5.3,,2.65,2.72,,,,,,,,,,,,,,,,,,,,,,,,,, +4,1OKHB,5,PRO,,,,,,,,,,,,,,,,,,,4.45,,1.99,2.12,,3.84,,,4.02,,,,,,,,,,,2.28,2.28,,,,,,,,, +5,1OKHB,6,ASN,,,,,,,,,,,,,,,,,,6.98,4.55,,3.31,3.31,,,7.91,7.04,,,,,,,,,,,,,,,,,,,,,, +6,1OKHB,7,THR,,,,,,,,,,,,,,,,,,9.13,3.91,4.16,,,,,,,,,,,,,,,,,,1.3,,,,,,,,,, +7,1OKHB,8,THR,,,,,,,,,,,,,,,,,,8.29,3.97,4.09,,,,,,,,,,,,,,,,,,1.29,,,,,,,,,, +8,1OKHB,9,GLY,,,,,,,,,,,,,,,,,,8.69,3.8449999999999998,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +9,1OKHB,10,ARG,,,,,,,,,,,,,,,,,,7.75,4.59,,1.69,2.19,,3.35,,,3.51,8.78,,,,,,,,,,1.94,1.94,,,,,,,,, +10,1OKHB,11,ASN,,,,,,,,,,,,,,,,,,8.66,4.6,,2.92,3.15,,,7.02,7.79,,,,,,,,,,,,,,,,,,,,,, +11,1OKHB,12,ILE,,,,,,,,,,,,,,,,,,8.54,3.8,1.87,,,0.87,,,,,,,,,,,,,1.1,1.99,0.93,,,,,,,,,, +12,1OKHB,13,TYR,,,,,,,,,,,,,,,,,,9.09,3.68,,3.16,3.19,6.92,6.92,,,,,6.78,6.78,,,,,,,,,,,,,,,,,, +13,1OKHB,14,ASN,,,,,,,,,,,,,,,,,,9.05,4.33,,2.9,3.07,,,7.06,7.89,,,,,,,,,,,,,,,,,,,,,, +14,1OKHB,15,ALA,,,,,,,,,,,,,,,,,,8.11,4.14,1.5,,,,,,,,,,,,,,,,,,,,,,,,,,,, +15,1OKHB,16,CYS,,,,,,,,,,,,,,,,,,8.18,4.31,,3.04,3.28,,,,,,,,,,,,,,,,,,,,,,,,,, +16,1OKHB,17,ARG,,,,,,,,,,,,,,,,,,8.75,3.97,,1.77,1.86,,2.64,,,3.18,7.47,,,,,,,,,,0.96,1.47,,,,,,,,, +17,1OKHB,18,LEU,,,,,,,,,,,,,,,,,,7.82,4.22,,1.86,1.92,0.92,0.95,,,,,,,,,,1.68,,,,,,,,,,,,,, +18,1OKHB,19,THR,,,,,,,,,,,,,,,,,,7.49,4.45,4.51,,,,,,,,,,,,,,,,,,1.44,,,,,,,,,, +19,1OKHB,20,GLY,,,,,,,,,,,,,,,,,,7.97,4.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +20,1OKHB,21,ALA,,,,,,,,,,,,,,,,,,6.93,4.52,1.21,,,,,,,,,,,,,,,,,,,,,,,,,,,, +21,1OKHB,22,PRO,,,,,,,,,,,,,,,,,,,4.45,,2.0,2.55,,3.5,,,3.96,,,,,,,,,,,2.12,2.12,,,,,,,,, +22,1OKHB,23,ARG,,,,,,,,,,,,,,,,,,9.3,3.88,,1.88,1.98,,3.15,,,3.27,7.87,,,,,,,,,,1.64,1.64,,,,,,,,, +23,1OKHB,24,PRO,,,,,,,,,,,,,,,,,,,4.37,,2.0,2.4,,3.86,,,3.96,,,,,,,,,,,2.0,2.14,,,,,,,,, +24,1OKHB,25,THR,,,,,,,,,,,,,,,,,,6.91,4.01,4.25,,,,,,,,,,,,,,,,,,1.21,,,,,,,,,, +25,1OKHB,26,CYS,,,,,,,,,,,,,,,,,,7.97,4.72,,2.27,2.73,,,,,,,,,,,,,,,,,,,,,,,,,, +26,1OKHB,27,ALA,,,,,,,,,,,,,,,,,,9.61,3.94,1.51,,,,,,,,,,,,,,,,,,,,,,,,,,,, +27,1OKHB,28,LYS,,,,,,,,,,,,,,,,,,7.67,4.12,,2.03,2.03,,1.74,,,1.74,,,3.02,3.02,,,,,,,1.52,1.56,,7.64,,,,,,, +28,1OKHB,29,LEU,,,,,,,,,,,,,,,,,,7.83,4.2,,1.66,1.73,0.87,0.9,,,,,,,,,,0.87,,,,,,,,,,,,,, +29,1OKHB,30,SER,,,,,,,,,,,,,,,,,,7.63,4.32,,3.75,4.8,,,,,,,,,,,,5.82,,,,,,,,,,,,,, +30,1OKHB,31,GLY,,,,,,,,,,,,,,,,,,8.03,4.185,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +31,1OKHB,32,CYS,,,,,,,,,,,,,,,,,,8.09,5.0,,2.4,3.03,,,,,,,,,,,,,,,,,,,,,,,,,, +32,1OKHB,33,LYS,,,,,,,,,,,,,,,,,,9.06,4.53,,1.29,1.29,,0.92,,,1.12,,,2.44,2.51,,,,,,,0.7,1.04,,7.49,,,,,,, +33,1OKHB,34,ILE,,,,,,,,,,,,,,,,,,8.63,4.6,1.89,,,0.65,,,,,,,,,,,,,1.13,1.3,0.72,,,,,,,,,, +34,1OKHB,35,ILE,,,,,,,,,,,,,,,,,,8.82,4.79,2.03,,,0.58,,,,,,,,,,,,,0.99,1.29,0.73,,,,,,,,,, +35,1OKHB,36,SER,,,,,,,,,,,,,,,,,,8.84,4.56,,3.86,3.89,,,,,,,,,,,,,,,,,,,,,,,,,, +36,1OKHB,37,GLY,,,,,,,,,,,,,,,,,,7.84,4.13,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +37,1OKHB,38,SER,,,,,,,,,,,,,,,,,,8.4,4.54,,3.89,3.92,,,,,,,,,,,,,,,,,,,,,,,,,, +38,1OKHB,39,THR,,,,,,,,,,,,,,,,,,7.94,4.51,3.89,,,,,,,,,,,,,,,,,,1.18,,,,,,,,,, +39,1OKHB,40,CYS,,,,,,,,,,,,,,,,,,9.27,4.8,,2.62,3.69,,,,,,,,,,,,,,,,,,,,,,,,,, +40,1OKHB,41,PRO,,,,,,,,,,,,,,,,,,,4.67,,2.33,2.45,,3.64,,,3.85,,,,,,,,,,,2.04,2.2,,,,,,,,, +41,1OKHB,42,SER,,,,,,,,,,,,,,,,,,8.97,4.05,,3.93,3.93,,,,,,,,,,,,,,,,,,,,,,,,,, +42,1OKHB,43,ASP,,,,,,,,,,,,,,,,,,8.65,4.54,,2.77,2.8,,,,,,,,,,,,,,,,,,,,,,,,,, +43,1OKHB,44,TYR,,,,,,,,,,,,,,,,,,7.79,4.38,,2.39,2.46,,,,,,,,,,,,,,,,,,,,,,,,,, +44,1OKHB,45,PRO,,,,,,,,,,,,,,,,,,,4.56,,2.07,2.07,,3.41,,,3.41,,,,,,,,,,,1.67,2.07,,,,,,,,, +45,1OKHB,46,LYS,,,,,,,,,,,,,,,,,,8.36,4.36,,1.17,1.17,,1.47,,,1.61,,,2.93,3.0,,,,,,,1.79,1.79,,7.67,,,,,,, diff --git a/train_model/test_targets/1OKSA.csv b/train_model/test_targets/1OKSA.csv index cf953ee..5f5a343 100644 --- a/train_model/test_targets/1OKSA.csv +++ b/train_model/test_targets/1OKSA.csv @@ -1,51 +1,50 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1OKSA,ALA,2,8.46,,,,,121.91 -1OKSA,SER,3,8.805,,,,,117.525 -1OKSA,ARG,4,9.105,,,,,121.355 -1OKSA,SER,5,8.36,,,,,111.72999999999999 -1OKSA,VAL,6,7.5600000000000005,,,,,124.275 -1OKSA,ILE,7,8.235,,,,,119.945 -1OKSA,ARG,8,8.535,,,,,118.435 -1OKSA,SER,9,7.779999999999999,,,,,113.245 -1OKSA,ILE,10,8.21,,,,,123.85499999999999 -1OKSA,ILE,11,8.030000000000001,,,,,117.63499999999999 -1OKSA,LYS,12,8.524999999999999,,,,,118.64500000000001 -1OKSA,SER,13,8.075,,,,,110.74000000000001 -1OKSA,SER,14,7.44,,,,,117.15 -1OKSA,ARG,15,8.99,,,,,116.525 -1OKSA,LEU,16,7.025,,,,,118.33500000000001 -1OKSA,GLU,17,8.96,,,,,118.935 -1OKSA,GLU,18,9.07,,,,,122.12 -1OKSA,ASP,19,9.07,,,,,115.99000000000001 -1OKSA,ARG,20,7.34,,,,,120.83 -1OKSA,LYS,21,8.23,,,,,118.195 -1OKSA,ARG,22,8.120000000000001,,,,,116.19 -1OKSA,TYR,23,7.87,,,,,120.06 -1OKSA,LEU,24,8.475000000000001,,,,,118.33000000000001 -1OKSA,THR,26,7.93,,,,,114.715 -1OKSA,LEU,27,7.71,,,,,121.03999999999999 -1OKSA,LEU,28,7.93,,,,,118.43 -1OKSA,ASP,29,7.5600000000000005,,,,,116.305 -1OKSA,ASP,30,7.44,,,,,117.25999999999999 -1OKSA,ILE,31,7.425,,,,,120.71000000000001 -1OKSA,LYS,32,9.3,,,,,127.55000000000001 -1OKSA,GLY,33,8.475000000000001,,,,,110.43 -1OKSA,ALA,34,8.145,,,,,123.02000000000001 -1OKSA,ASN,35,7.885,,,,,114.845 -1OKSA,ASP,36,8.695,,,,,121.435 -1OKSA,LEU,37,8.15,,,,,122.15 -1OKSA,ALA,38,7.895,,,,,120.435 -1OKSA,LYS,39,7.88,,,,,118.36 -1OKSA,PHE,40,8.485,,,,,121.205 -1OKSA,HIS,41,8.83,,,,,118.04 -1OKSA,GLN,42,8.065,,,,,115.83500000000001 -1OKSA,LEU,44,,,,,, -1OKSA,VAL,45,7.5600000000000005,,,,,124.275 -1OKSA,LYS,46,,,,,, -1OKSA,ILE,47,7.62,,,,,116.50999999999999 -1OKSA,ILE,48,7.915,,,,,114.5 -1OKSA,LYS,50,7.5600000000000005,,,,, -1OKSA,HIS,51,8.83,,,,,118.04 -1OKSA,HIS,52,8.83,,,,,118.04 -1OKSA,HIS,53,8.83,,,,,118.04 -1OKSA,HIS,54,8.83,,,,,118.04 +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1OKSA,3,ALA,,,,,,,,,,,,,,,,,,8.389,,,,,,,,,,,,,,,,,,,,,,,,,,122.124,,,, +1,1OKSA,4,SER,,,,,,,,,,,,,,,,,,8.735,,,,,,,,,,,,,,,,,,,,,,,,,,118.438,,,, +2,1OKSA,5,ARG,,,,,,,,,,,,,,,,,,9.11,,,,,,,,,,,,,,,,,,,,,,,,,,122.491,,,, +3,1OKSA,6,SER,,,,,,,,,,,,,,,,,,8.362,,,,,,,,,,,,,,,,,,,,,,,,,,112.547,,,, +4,1OKSA,7,VAL,,,,,,,,,,,,,,,,,,7.554,,,,,,,,,,,,,,,,,,,,,,,,,,125.176,,,, +5,1OKSA,8,ILE,,,,,,,,,,,,,,,,,,8.212,,,,,,,,,,,,,,,,,,,,,,,,,,120.868,,,, +6,1OKSA,9,ARG,,,,,,,,,,,,,,,,,,8.507,,,,,,,,,,,,,,,,,,,,,,,,,,119.149,,,, +7,1OKSA,10,SER,,,,,,,,,,,,,,,,,,7.802,,,,,,,,,,,,,,,,,,,,,,,,,,114.337,,,, +8,1OKSA,11,ILE,,,,,,,,,,,,,,,,,,8.242,,,,,,,,,,,,,,,,,,,,,,,,,,124.898,,,, +9,1OKSA,12,ILE,,,,,,,,,,,,,,,,,,8.068,,,,,,,,,,,,,,,,,,,,,,,,,,118.65,,,, +10,1OKSA,13,LYS,,,,,,,,,,,,,,,,,,8.522,,,,,,,,,,,,,,,,,,,,,,,,,,119.579,,,, +11,1OKSA,14,SER,,,,,,,,,,,,,,,,,,8.07,,,,,,,,,,,,,,,,,,,,,,,,,,111.711,,,, +12,1OKSA,15,SER,,,,,,,,,,,,,,,,,,7.441,,,,,,,,,,,,,,,,,,,,,,,,,,118.091,,,, +13,1OKSA,16,ARG,,,,,,,,,,,,,,,,,,8.971,,,,,,,,,,,,,,,,,,,,,,,,,,117.26,,,, +14,1OKSA,17,LEU,,,,,,,,,,,,,,,,,,7.006,,,,,,,,,,,,,,,,,,,,,,,,,,119.309,,,, +15,1OKSA,18,GLU,,,,,,,,,,,,,,,,,,8.981,,,,,,,,,,,,,,,,,,,,,,,,,,119.822,,,, +16,1OKSA,19,GLU,,,,,,,,,,,,,,,,,,9.068,,,,,,,,,,,,,,,,,,,,,,,,,,123.079,,,, +17,1OKSA,20,ASP,,,,,,,,,,,,,,,,,,9.069,,,,,,,,,,,,,,,,,,,,,,,,,,116.852,,,, +18,1OKSA,21,ARG,,,,,,,,,,,,,,,,,,7.35,,,,,,,,,,,,,,,,,,,,,,,,,,121.404,,,, +19,1OKSA,22,LYS,,,,,,,,,,,,,,,,,,8.2,,,,,,,,,,,,,,,,,,,,,,,,,,119.335,,,, +20,1OKSA,23,ARG,,,,,,,,,,,,,,,,,,8.145,,,,,,,,,,,,,,,,,,,,,,,,,,117.074,,,, +21,1OKSA,24,TYR,,,,,,,,,,,,,,,,,,7.88,,,,,,,,,,,,,,,,,,,,,,,,,,120.865,,,, +22,1OKSA,25,LEU,,,,,,,,,,,,,,,,,,8.459,,,,,,,,,,,,,,,,,,,,,,,,,,119.028,,,, +23,1OKSA,26,MET,,,,,,,,,,,,,,,,,,8.319,,,,,,,,,,,,,,,,,,,,,,,,,,117.34,,,, +24,1OKSA,27,THR,,,,,,,,,,,,,,,,,,7.938,,,,,,,,,,,,,,,,,,,,,,,,,,115.556,,,, +25,1OKSA,28,LEU,,,,,,,,,,,,,,,,,,7.809,,,,,,,,,,,,,,,,,,,,,,,,,,121.891,,,, +26,1OKSA,29,LEU,,,,,,,,,,,,,,,,,,7.982,,,,,,,,,,,,,,,,,,,,,,,,,,118.739,,,, +27,1OKSA,30,ASP,,,,,,,,,,,,,,,,,,7.489,,,,,,,,,,,,,,,,,,,,,,,,,,117.266,,,, +28,1OKSA,31,ASP,,,,,,,,,,,,,,,,,,7.444,,,,,,,,,,,,,,,,,,,,,,,,,,118.701,,,, +29,1OKSA,32,ILE,,,,,,,,,,,,,,,,,,7.457,,,,,,,,,,,,,,,,,,,,,,,,,,121.836,,,, +30,1OKSA,33,LYS,,,,,,,,,,,,,,,,,,9.458,,,,,,,,,,,,,,,,,,,,,,,,,,128.528,,,, +31,1OKSA,34,GLY,,,,,,,,,,,,,,,,,,8.64,,,,,,,,,,,,,,,,,,,,,,,,,,113.213,,,, +32,1OKSA,35,ALA,,,,,,,,,,,,,,,,,,8.13,,,,,,,,,,,,,,,,,,,,,,,,,,123.917,,,, +33,1OKSA,36,ASN,,,,,,,,,,,,,,,,,,7.831,,,,,,,,,,,,,,,,,,,,,,,,,,115.665,,,, +34,1OKSA,37,ASP,,,,,,,,,,,,,,,,,,8.965,,,,,,,,,,,,,,,,,,,,,,,,,,123.255,,,, +35,1OKSA,38,LEU,,,,,,,,,,,,,,,,,,8.086,,,,,,,,,,,,,,,,,,,,,,,,,,122.223,,,, +36,1OKSA,39,ALA,,,,,,,,,,,,,,,,,,7.871,,,,,,,,,,,,,,,,,,,,,,,,,,121.069,,,, +37,1OKSA,40,LYS,,,,,,,,,,,,,,,,,,7.871,,,,,,,,,,,,,,,,,,,,,,,,,,119.637,,,, +38,1OKSA,41,PHE,,,,,,,,,,,,,,,,,,8.694,,,,,,,,,,,,,,,,,,,,,,,,,,121.461,,,, +39,1OKSA,42,HIS,,,,,,,,,,,,,,,,,,8.774,,,,,,,,,,,,,,,,,,,,,,,,,,118.192,,,, +40,1OKSA,43,GLN,,,,,,,,,,,,,,,,,,8.119,,,,,,,,,,,,,,,,,,,,,,,,,,116.738,,,, +41,1OKSA,44,MET,,,,,,,,,,,,,,,,,,7.919,,,,,,,,,,,,,,,,,,,,,,,,,,117.793,,,, +42,1OKSA,45,LEU,,,,,,,,,,,,,,,,,,8.799,,,,,,,,,,,,,,,,,,,,,,,,,,120.623,,,, +43,1OKSA,46,MET,,,,,,,,,,,,,,,,,,7.813,,,,,,,,,,,,,,,,,,,,,,,,,,113.918,,,, +44,1OKSA,47,LYS,,,,,,,,,,,,,,,,,,7.237,,,,,,,,,,,,,,,,,,,,,,,,,,117.214,,,, +45,1OKSA,48,ILE,,,,,,,,,,,,,,,,,,7.617,,,,,,,,,,,,,,,,,,,,,,,,,,118.094,,,, +46,1OKSA,49,ILE,,,,,,,,,,,,,,,,,,7.944,,,,,,,,,,,,,,,,,,,,,,,,,,114.864,,,, +47,1OKSA,50,MET,,,,,,,,,,,,,,,,,,7.652,,,,,,,,,,,,,,,,,,,,,,,,,,119.411,,,, +48,1OKSA,51,LYS,,,,,,,,,,,,,,,,,,7.495,,,,,,,,,,,,,,,,,,,,,,,,,,126.511,,,, diff --git a/train_model/test_targets/1OMSC.csv b/train_model/test_targets/1OMSC.csv index af5b811..02452e4 100644 --- a/train_model/test_targets/1OMSC.csv +++ b/train_model/test_targets/1OMSC.csv @@ -1,115 +1,118 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1OMSC,GLN,2,,4.62,174.77,56.0,30.24, -1OMSC,VAL,3,8.25,4.63,175.26,61.7,34.55,122.12 -1OMSC,SER,4,8.69,4.78,172.87,57.27,65.09,120.7 -1OMSC,VAL,5,8.79,4.6,174.96,62.18,33.22,124.96 -1OMSC,GLU,6,8.89,4.76,175.21,54.47,33.58,125.58 -1OMSC,THR,7,8.7,4.4,174.5,62.71,69.79,117.88 -1OMSC,THR,8,7.68,4.27,173.7,60.35,67.22,116.98 -1OMSC,GLN,9,8.21,4.37,176.34,54.99,30.6,118.96 -1OMSC,GLY,10,,,175.17,47.44,, -1OMSC,LEU,11,8.97,4.18,175.78,55.1,40.22,128.59 -1OMSC,GLY,12,8.51,,175.52,46.14,,106.36 -1OMSC,ARG,13,8.89,4.94,174.67,52.63,34.25,123.91 -1OMSC,ARG,14,8.66,5.18,175.02,54.83,33.87,119.96 -1OMSC,VAL,15,9.27,5.24,174.18,59.71,34.8,126.27 -1OMSC,THR,16,8.91,4.75,172.93,62.57,70.19,124.6 -1OMSC,ILE,17,8.65,4.64,173.26,60.3,41.66,128.56 -1OMSC,THR,18,8.36,5.3,173.94,61.37,70.95,120.94 -1OMSC,ILE,19,9.91,4.34,174.55,60.3,40.52,127.57 -1OMSC,ALA,20,8.66,4.26,179.34,52.43,19.39,128.82 -1OMSC,ALA,21,9.35,4.01,180.13,55.86,18.81,125.84 -1OMSC,ASP,22,8.95,4.31,178.69,57.55,40.55,114.45 -1OMSC,SER,23,7.51,4.21,176.56,61.52,62.76,115.71 -1OMSC,ILE,24,7.33,3.44,177.15,65.29,38.47,121.57 -1OMSC,GLU,25,8.22,3.94,179.66,59.39,28.93,116.91 -1OMSC,THR,26,8.21,3.92,176.1,66.93,68.86,114.55 -1OMSC,ALA,27,7.31,4.18,180.19,55.31,18.87,124.63 -1OMSC,VAL,28,8.6,3.42,177.01,67.1,31.67,119.4 -1OMSC,LYS,29,8.1,3.84,178.79,60.78,32.02,118.3 -1OMSC,SER,30,7.88,4.16,176.7,61.53,62.85,111.89 -1OMSC,GLU,31,7.87,4.42,179.03,57.9,28.71,121.39 -1OMSC,LEU,32,8.64,3.92,178.67,58.2,41.51,120.42 -1OMSC,VAL,33,7.68,3.49,177.93,67.06,31.55,118.3 -1OMSC,ASN,34,7.2,4.39,178.33,56.2,38.0,117.46 -1OMSC,VAL,35,8.43,3.42,177.98,66.36,31.74,121.3 -1OMSC,ALA,36,8.3,3.79,178.59,54.75,18.83,119.61 -1OMSC,LYS,37,7.31,4.14,176.98,58.42,33.17,113.55 -1OMSC,LYS,38,7.56,4.39,176.62,56.47,34.7,114.7 -1OMSC,VAL,39,7.38,4.13,174.46,62.32,33.11,115.84 -1OMSC,ARG,40,8.37,4.56,174.88,55.43,31.52,123.83 -1OMSC,ILE,41,8.04,4.34,174.57,60.06,40.82,123.56 -1OMSC,ASP,42,8.57,4.33,175.92,56.4,40.6,124.35 -1OMSC,GLY,43,8.47,,173.77,44.78,,109.61 -1OMSC,PHE,44,8.09,4.74,175.73,57.37,42.29,118.05 -1OMSC,ARG,45,8.72,4.3,176.43,55.96,30.66,121.67 -1OMSC,LYS,46,8.63,4.04,177.67,58.2,32.13,122.15 -1OMSC,GLY,47,8.91,,174.83,45.74,,113.58 -1OMSC,LYS,48,8.07,4.57,175.95,54.37,32.1,118.76 -1OMSC,VAL,49,8.07,3.28,173.65,59.74,32.21,123.15 -1OMSC,PRO,50,,4.1,,57.94,31.01, -1OMSC,ASN,52,8.83,4.38,177.61,56.84,36.49,122.91 -1OMSC,ILE,53,7.16,3.84,177.71,63.35,36.93,121.04 -1OMSC,VAL,54,7.49,3.47,177.92,67.3,31.33,120.26 -1OMSC,ALA,55,8.86,3.89,180.39,55.47,17.82,120.2 -1OMSC,GLN,56,7.67,4.06,178.08,59.29,28.75,118.0 -1OMSC,ARG,57,8.0,4.09,177.93,57.93,30.95,116.06 -1OMSC,TYR,58,8.61,4.7,175.85,58.91,39.46,113.63 -1OMSC,GLY,59,8.14,,175.15,48.71,,108.53 -1OMSC,ALA,60,8.51,4.13,180.29,55.55,17.85,122.47 -1OMSC,SER,61,8.05,4.18,176.87,61.13,62.61,114.7 -1OMSC,VAL,62,8.39,3.87,177.66,66.03,31.51,121.97 -1OMSC,ARG,63,8.28,3.59,176.97,60.73,29.64,118.03 -1OMSC,GLN,64,7.44,3.77,178.58,59.22,28.24,115.63 -1OMSC,ASP,65,7.85,4.31,179.16,57.57,40.22,121.16 -1OMSC,VAL,66,8.72,3.69,177.9,65.83,31.43,121.09 -1OMSC,LEU,67,8.26,3.6,178.95,58.33,41.17,119.18 -1OMSC,GLY,68,7.63,,176.25,47.57,,104.34 -1OMSC,ASP,69,7.71,4.36,178.37,57.47,41.57,122.54 -1OMSC,LEU,70,8.93,3.97,181.05,57.92,41.81,118.0 -1OMSC,SER,72,7.44,5.03,176.47,60.64,62.89,115.28 -1OMSC,ARG,73,8.63,3.96,179.05,59.91,30.69,120.58 -1OMSC,ASN,74,8.34,4.51,177.17,57.13,39.62,113.32 -1OMSC,PHE,75,7.74,4.39,175.25,61.13,39.88,121.22 -1OMSC,ILE,76,8.22,3.33,177.61,63.76,36.92,119.35 -1OMSC,ASP,77,7.69,4.3,178.31,57.73,41.2,116.08 -1OMSC,ALA,78,7.51,4.2,179.61,55.26,18.63,120.34 -1OMSC,ILE,79,7.96,3.73,178.77,64.97,36.29,112.78 -1OMSC,ILE,80,7.86,4.27,179.77,64.52,37.7,121.87 -1OMSC,LYS,81,7.81,4.0,178.38,59.41,32.66,120.88 -1OMSC,GLU,82,7.99,4.2,175.01,55.91,30.03,114.19 -1OMSC,LYS,83,7.7,3.89,175.27,57.22,28.78,116.5 -1OMSC,ILE,84,7.94,4.18,174.0,60.68,40.57,118.6 -1OMSC,ASN,85,8.64,5.25,171.92,49.88,39.98,123.71 -1OMSC,PRO,86,,,175.87,62.94,32.38, -1OMSC,ALA,87,9.2,4.05,177.03,51.73,18.72,125.04 -1OMSC,GLY,88,7.55,,172.53,44.49,,106.59 -1OMSC,ALA,89,8.41,3.85,176.25,50.06,18.38,123.45 -1OMSC,PRO,90,,4.68,175.77,62.34,32.96, -1OMSC,THR,91,8.84,4.48,173.26,62.26,70.6,117.18 -1OMSC,TYR,92,9.07,4.6,175.99,59.4,39.56,126.16 -1OMSC,VAL,93,9.51,4.54,,59.51,31.35,124.09 -1OMSC,PRO,94,,4.61,177.37,62.34,33.11, -1OMSC,GLY,95,6.82,,172.48,44.28,,108.5 -1OMSC,GLU,96,8.38,4.38,176.29,56.32,30.35,119.1 -1OMSC,TYR,97,8.91,5.05,174.25,57.95,38.98,126.46 -1OMSC,LYS,98,8.35,4.1,173.91,54.46,34.25,130.51 -1OMSC,LEU,99,7.95,3.78,177.98,57.02,41.73,124.06 -1OMSC,GLY,100,8.23,,173.36,45.26,,112.61 -1OMSC,GLU,101,7.85,4.72,176.37,54.56,31.78,118.58 -1OMSC,ASP,102,8.63,4.61,175.72,55.19,40.85,121.35 -1OMSC,PHE,103,8.91,5.25,173.07,56.81,43.64,122.74 -1OMSC,THR,104,8.41,5.44,171.72,61.54,70.52,125.7 -1OMSC,TYR,105,8.9,4.86,171.35,54.82,42.11,121.65 -1OMSC,SER,106,8.13,5.75,172.24,56.53,67.19,111.67 -1OMSC,VAL,107,9.04,4.66,175.24,60.68,34.5,121.23 -1OMSC,GLU,108,8.97,5.2,175.19,54.78,32.21,125.09 -1OMSC,PHE,109,7.87,4.95,171.83,56.32,38.58,116.73 -1OMSC,GLU,110,8.61,5.16,176.51,54.49,32.95,117.95 -1OMSC,VAL,111,8.11,4.77,175.62,59.94,33.86,113.38 -1OMSC,TYR,112,8.12,4.57,174.58,57.66,37.87,118.0 -1OMSC,PRO,113,,4.41,176.57,62.99,31.91, -1OMSC,GLU,114,8.36,4.27,176.37,56.49,30.3,120.74 -1OMSC,VAL,115,8.12,4.09,175.5,62.22,33.01,120.22 -1OMSC,GLU,116,8.39,4.3,175.07,56.37,30.35,124.96 -1OMSC,LEU,117,7.91,4.15,181.57,56.6,43.39,129.49 +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1OMSC,1,MET,,,,,,,16.814,,,,,,,,,,,,,,,,,,,,,1.998,,,,,,,,,,,,,,,,,,,, +1,1OMSC,2,GLN,174.8,56.02,30.26,180.551,,,,,,,32.998,,,,,,,,4.623,,2.095,1.959,,,,,,,,,,7.45,6.792,,,,,2.319,2.064,,,,,,,,,112.02 +2,1OMSC,3,VAL,175.282,61.721,34.571,,,,,,,,,21.543,17.303,,,,,8.249,4.629,1.913,,,,,,,,,,,,,,,0.844,,,0.858,,,,,,122.662,,,, +3,1OMSC,4,SER,172.894,57.294,65.119,,,,,,,,,,,,,,,8.689,4.782,,3.732,3.732,,,,,,,,,,,,,,,,,,,,,,121.236,,,, +4,1OMSC,5,VAL,174.984,62.201,33.244,,,,,,,,,20.173,21.484,,,,,8.785,4.601,2.001,,,,,,,,,,,,,,,0.771,,,1.056,,,,,,125.501,,,, +5,1OMSC,6,GLU,175.236,54.496,33.6,,,,,,,,35.908,,,,,,,8.89,4.764,,1.926,1.926,,,,,,,,,,,,,,,,2.146,2.146,,,,,126.119,,,, +6,1OMSC,7,THR,174.531,62.737,69.81,,,,,,,,,,21.04,,,,,8.703,4.403,4.024,,,,,,,,,,,,,,,,,,1.067,,,,,,118.419,,,, +7,1OMSC,8,THR,173.727,60.375,67.244,,,,,,,,,,22.149,,,,,7.683,4.271,4.224,,,,,,,,,,,,,,,,,,0.829,,,,,,117.522,,,, +8,1OMSC,9,GLN,176.363,55.016,30.624,180.526,,,,,,,33.524,,,,,,,8.21,4.367,,2.294,1.951,,,,,,,,,,7.467,6.788,,,,,2.268,2.268,,,,,119.504,,,,112.083 +9,1OMSC,10,GLY,175.2,47.46,,,,,,,,,,,,,,,,,3.7925,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +10,1OMSC,11,LEU,175.807,55.127,40.24,,22.32,25.679,,,,,34.8,,,,,,,8.974,4.176,,2.041,1.584,0.741,0.942,,,,,,,,,,1.536,,,,,,,,,,129.129,,,, +11,1OMSC,12,GLY,175.547,46.165,,,,,,,,,,,,,,,,8.512,3.896,,,,,,,,,,,,,,,,,,,,,,,,,106.896,,,, +12,1OMSC,13,ARG,174.697,52.651,34.279,,,,,,,,,,,,,,,8.886,4.938,,0.97,0.327,,2.57,,,2.57,,,,,,,,,,,1.312,0.926,,,,,124.448,,,, +13,1OMSC,14,ARG,175.044,54.858,33.895,41.66,,,,,,,24.8,,,,,,,8.658,5.181,,1.441,1.441,,3.033,,,3.021,,,,,,,,,,,1.399,0.857,,,,,120.505,,,, +14,1OMSC,15,VAL,174.211,59.732,34.828,,,,,,,,,22.573,21.443,,,,,9.267,5.241,2.114,,,,,,,,,,,,,,,1.158,,,1.054,,,,,,126.811,,,, +15,1OMSC,16,THR,172.956,62.595,70.214,,,,,,,,,,21.026,,,,,8.91,4.75,3.758,,,,,,,,,,,,,,,,,,0.925,,,,,,125.143,,,, +16,1OMSC,17,ILE,173.283,60.32,41.682,,13.81,,,,,,,,17.773,,,,,8.648,4.64,0.742,,,0.876,,,,,,,,,,,,,0.833,0.843,0.859,,,,,,129.099,,,, +17,1OMSC,18,THR,173.962,61.398,70.97,,,,,,,,,,22.063,,,,,8.357,5.302,3.783,,,,,,,,,,,,,,,,,,1.067,,,,,,121.479,,,, +18,1OMSC,19,ILE,174.576,60.326,40.546,,14.538,,,,,,,27.339,18.313,,,,,9.915,4.343,2.045,,,0.947,,,,,,,,,,,,,2.276,2.056,1.109,,,,,,128.109,,,, +19,1OMSC,20,ALA,179.37,52.454,19.414,,,,,,,,,,,,,,,8.656,4.263,1.449,,,,,,,,,,,,,,,,,,,,,,,,129.359,,,, +20,1OMSC,21,ALA,180.158,55.882,18.831,,,,,,,,,,,,,,,9.349,4.011,1.335,,,,,,,,,,,,,,,,,,,,,,,,126.376,,,, +21,1OMSC,22,ASP,178.72,57.574,40.575,,,,,,,,,,,,,,,8.945,4.311,,2.593,2.593,,,,,,,,,,,,,,,,,,,,,,114.992,,,, +22,1OMSC,23,SER,176.591,61.547,62.788,,,,,,,,,,,,,,,7.514,4.21,,3.927,3.927,,,,,,,,,,,,,,,,,,,,,,116.254,,,, +23,1OMSC,24,ILE,177.176,65.312,38.495,,15.053,,,,,,,,17.039,,,,,7.334,3.435,2.09,,,0.913,,,,,,,,,,,,,1.724,1.091,0.677,,,,,,122.112,,,, +24,1OMSC,25,GLU,179.684,59.418,28.959,,,,,,,,,,,,,,,8.216,3.939,,2.089,2.089,,,,,,,,,,,,,,,,2.397,2.397,,,,,117.451,,,, +25,1OMSC,26,THR,176.129,66.958,68.888,,,,,,,,,,21.561,,,,,8.21,3.918,4.034,,,,,,,,,,,,,,,,,,1.243,,,,,,115.087,,,, +26,1OMSC,27,ALA,180.221,55.331,18.899,,,,,,,,,,,,,,,7.308,4.181,1.53,,,,,,,,,,,,,,,,,,,,,,,,125.173,,,, +27,1OMSC,28,VAL,177.038,67.122,31.694,,,,,,,,,23.876,20.91,,,,,8.6,3.423,2.123,,,,,,,,,,,,,,,0.922,,,0.882,,,,,,119.939,,,, +28,1OMSC,29,LYS,178.813,60.803,32.048,,,,42.152,,,,,,,,,,,8.102,3.843,,1.907,1.907,,1.589,,,1.589,,,2.893,2.893,,,,,,,1.41,1.41,,,,,118.843,,,, +29,1OMSC,30,SER,176.727,61.559,62.879,,,,,,,,,,,,,,,7.876,4.163,,3.942,3.942,,,,,,,,,,,,,,,,,,,,,,112.427,,,, +30,1OMSC,31,GLU,179.052,57.923,28.732,,,,,,,,,,,,,,,7.871,4.424,,1.938,1.861,,,,,,,,,,,,,,,,2.128,2.128,,,,,121.93,,,, +31,1OMSC,32,LEU,178.7,58.226,41.535,,26.184,23.521,,,,,,,,,,,,8.645,3.92,,2.0,1.341,0.804,0.69,,,,,,,,,,0.806,,,,,,,,,,120.958,,,, +32,1OMSC,33,VAL,177.958,67.082,31.571,,,,,,,,,22.924,21.664,,,,,7.683,3.494,2.206,,,,,,,,,,,,,,,1.065,,,0.689,,,,,,118.838,,,, +33,1OMSC,34,ASN,178.359,56.224,38.025,,,,,,,,175.753,,,,,,,7.199,4.394,,2.951,2.815,,,7.641,6.803,,,,,,,,,,,,,,,,,,117.998,113.546,,, +34,1OMSC,35,VAL,178.007,66.383,31.766,,,,,,,,,23.633,22.833,,,,,8.432,3.424,1.937,,,,,,,,,,,,,,,0.873,,,0.873,,,,,,121.836,,,, +35,1OMSC,36,ALA,178.619,54.771,18.852,,,,,,,,,,,,,,,8.296,3.795,1.502,,,,,,,,,,,,,,,,,,,,,,,,120.146,,,, +36,1OMSC,37,LYS,177.002,58.44,33.19,,,,,,,,30.46,,,,,,,7.311,4.145,,1.915,1.915,,1.889,,,1.889,,,,,,,,,,,1.742,1.742,,,,,114.087,,,, +37,1OMSC,38,LYS,176.648,56.491,34.722,29.438,,,,,,,24.944,,,,,,,7.558,4.387,,1.809,1.809,,1.803,,,1.803,,,,,,,,,,,1.385,1.385,,,,,115.242,,,, +38,1OMSC,39,VAL,174.488,62.34,33.134,,,,,,,,,20.485,21.332,,,,,7.378,4.135,2.026,,,,,,,,,,,,,,,0.91,,,0.727,,,,,,116.377,,,, +39,1OMSC,40,ARG,174.91,55.459,31.547,,,,,,,,27.602,,,,,,,8.368,4.559,,1.799,1.638,,1.702,,,1.702,,,,,,,,,,,1.64,1.468,,,,,124.369,,,, +40,1OMSC,41,ILE,174.6,60.082,40.849,,13.719,,,,,,,27.454,17.299,,,,,8.039,4.343,1.784,,,0.83,,,,,,,,,,,,,1.524,1.165,1.033,,,,,,124.099,,,, +41,1OMSC,42,ASP,175.951,56.421,40.627,,,,,,,,,,,,,,,8.572,4.331,,2.652,2.652,,,,,,,,,,,,,,,,,,,,,,124.889,,,, +42,1OMSC,43,GLY,173.793,44.809,,,,,,,,,,,,,,,,8.467,3.721,,,,,,,,,,,,,,,,,,,,,,,,,110.148,,,, +43,1OMSC,44,PHE,175.761,57.394,42.31,,131.9,131.9,,,,,,,,,,,,8.085,4.742,,3.035,2.874,7.265,7.265,,,,,,,,,,,,,,,,,,,,118.593,,,, +44,1OMSC,45,ARG,176.455,55.989,30.687,,,,,,,,26.991,,,,,,,8.721,4.296,,1.947,1.655,,3.004,,,2.883,,,,,,,,,,,1.721,1.721,,,,,122.206,,,, +45,1OMSC,46,LYS,177.697,58.228,32.154,,,,,,,,,,,,,,,8.635,4.036,,1.752,1.721,,,,,,,,3.224,3.224,,,,,,,,,,,,,122.686,,,, +46,1OMSC,47,GLY,174.852,45.765,,,,,,,,,,,,,,,,8.907,4.0785,,,,,,,,,,,,,,,,,,,,,,,,,114.125,,,, +47,1OMSC,48,LYS,175.977,54.39,32.12,42.21,,,,,,,24.422,,,,,,,8.07,4.567,,2.103,1.742,,1.484,,,1.484,,,2.952,2.659,,,,,,,1.262,1.262,,,,,119.304,,,, +48,1OMSC,49,VAL,173.678,59.762,32.239,,,,,,,,,22.395,21.392,,,,,8.069,3.281,1.837,,,,,,,,,,,,,,,0.823,,,0.648,,,,,,123.694,,,, +49,1OMSC,50,PRO,,57.967,31.035,,,,,,,,,,,,,,,,4.1,,1.596,1.303,,,,,,,,,,,,,,,,3.021,2.924,,,,,,,,, +50,1OMSC,51,MET,178.2,62.7,32.65,,,,16.118,,,,,,,,,,,,4.295,,2.376,1.882,,,,,,1.938,,,,,,,,,,2.599,,,,,,,,,, +51,1OMSC,52,ASN,177.634,56.866,36.51,,,,,,,,176.684,,,,,,,8.829,4.377,,2.759,2.759,,,7.621,7.121,,,,,,,,,,,,,,,,,,123.452,113.704,,, +52,1OMSC,53,ILE,177.737,63.379,36.955,,11.689,,,,,,,,16.924,,,,,7.162,3.839,1.823,,,0.806,,,,,,,,,,,,,0.818,0.818,0.742,,,,,,121.581,,,, +53,1OMSC,54,VAL,177.942,67.328,31.351,,,,,,,,,21.77,21.177,,,,,7.494,3.47,2.3,,,,,,,,,,,,,,,0.903,,,0.901,,,,,,120.799,,,, +54,1OMSC,55,ALA,180.416,55.49,17.841,,,,,,,,,,,,,,,8.864,3.888,1.425,,,,,,,,,,,,,,,,,,,,,,,,120.738,,,, +55,1OMSC,56,GLN,178.102,59.319,28.774,179.982,,,,,,,33.734,,,,,,,7.666,4.06,,2.208,2.208,,,,,,,,,,7.383,6.774,,,,,2.542,2.345,,,,,118.538,,,,111.157 +56,1OMSC,57,ARG,177.952,57.953,30.973,42.83,,,,,,,,,,,,,,7.997,4.086,,1.59,1.305,,3.245,,,2.945,,,,,,,,,,,1.53,1.53,,,,,116.604,,,, +57,1OMSC,58,TYR,175.879,58.937,39.483,,133.3,133.3,,,,,,,,,,,,8.605,4.702,,3.251,2.577,7.183,7.183,,,,,,,,,,,,,,,,,,,,114.171,,,, +58,1OMSC,59,GLY,175.178,48.73,,,,,,,,,,,,,,,,8.139,3.8835,,,,,,,,,,,,,,,,,,,,,,,,,109.072,,,, +59,1OMSC,60,ALA,180.316,55.57,17.878,,,,,,,,,,,,,,,8.511,4.13,1.418,,,,,,,,,,,,,,,,,,,,,,,,123.01,,,, +60,1OMSC,61,SER,176.9,61.153,62.631,,,,,,,,,,,,,,,8.053,4.178,,3.989,3.989,,,,,,,,,,,,,,,,,,,,,,115.237,,,, +61,1OMSC,62,VAL,177.682,66.058,31.531,,,,,,,,,23.823,22.809,,,,,8.386,3.868,2.086,,,,,,,,,,,,,,,1.071,,,0.913,,,,,,122.508,,,, +62,1OMSC,63,ARG,176.996,60.754,29.66,,,,,,,,,,,,,,,8.279,3.589,,1.806,1.736,,3.609,,,3.609,,,,,,,,,,,1.768,1.276,,,,,118.575,,,, +63,1OMSC,64,GLN,178.609,59.246,28.267,180.159,,,,,,,33.613,,,,,,,7.444,3.765,,2.117,2.117,,,,,,,,,,7.494,6.697,,,,,2.378,2.105,,,,,116.169,,,,111.784 +64,1OMSC,65,ASP,179.189,57.591,40.241,,,,,,,,,,,,,,,7.847,4.31,,2.838,2.679,,,,,,,,,,,,,,,,,,,,,,121.702,,,, +65,1OMSC,66,VAL,177.925,65.855,31.45,,,,,,,,,23.217,22.18,,,,,8.719,3.693,1.984,,,,,,,,,,,,,,,0.909,,,,,,,,,121.633,,,, +66,1OMSC,67,LEU,178.974,58.357,41.191,,24.061,22.253,,,,,26.407,,,,,,,8.262,3.598,,1.478,0.912,0.027,-0.138,,,,,,,,,,1.183,,,,,,,,,,119.724,,,, +67,1OMSC,68,GLY,176.28,47.59,,,,,,,,,,,,,,,,7.628,3.482,,,,,,,,,,,,,,,,,,,,,,,,,104.878,,,, +68,1OMSC,69,ASP,178.393,57.491,41.592,,,,,,,,,,,,,,,7.707,4.362,,2.704,2.704,,,,,,,,,,,,,,,,,,,,,,123.081,,,, +69,1OMSC,70,LEU,181.076,57.945,41.83,,26.777,22.5,,,,,,,,,,,,8.933,3.969,,1.408,1.202,0.672,0.73,,,,,,,,,,1.873,,,,,,,,,,118.539,,,, +70,1OMSC,71,MET,180.087,59.011,34.908,,,,16.308,,,,,,,,,,,8.71,3.925,,1.998,1.786,,,,,,1.8,,,,,,,,,,2.511,2.451,,,,,120.144,,,, +71,1OMSC,72,SER,176.5,60.666,62.915,,,,,,,,,,,,,,,7.443,5.029,,3.96,3.96,,,,,,,,,,,,,,,,,,,,,,115.816,,,, +72,1OMSC,73,ARG,179.077,59.937,30.715,43.65,,,,,,,,,,,,,,8.631,3.957,,1.849,1.849,,3.282,,,3.037,,,,,,,,,,,1.825,1.825,,,,,121.124,,,, +73,1OMSC,74,ASN,177.197,57.157,39.646,,,,,,,,,,,,,,,8.34,4.51,,2.616,2.607,,,,,,,,,,,,,,,,,,,,,,113.857,,,, +74,1OMSC,75,PHE,175.277,61.158,39.9,,133.4,133.4,,118.0,,118.0,,,,,,,,7.738,4.39,,3.719,3.436,7.116,7.116,,,,,6.618,6.618,,,,,,,,,,,,,,121.762,,,, +75,1OMSC,76,ILE,177.637,63.786,36.946,,17.496,,,,,,,,17.496,,,,,8.218,3.33,1.948,,,0.896,,,,,,,,,,,,,0.868,0.891,0.877,,,,,,119.891,,,, +76,1OMSC,77,ASP,178.336,57.752,41.228,,,,,,,,,,,,,,,7.692,4.3,,2.65,2.65,,,,,,,,,,,,,,,,,,,,,,116.625,,,, +77,1OMSC,78,ALA,179.637,55.283,18.658,,,,,,,,,,,,,,,7.513,4.195,1.459,,,,,,,,,,,,,,,,,,,,,,,,120.884,,,, +78,1OMSC,79,ILE,178.8,64.996,36.317,,13.533,,,,,,,,19.121,,,,,7.955,3.728,1.946,,,0.357,,,,,,,,,,,,,1.059,0.851,0.3,,,,,,113.318,,,, +79,1OMSC,80,ILE,179.796,64.547,37.728,,13.34,,,,,,,,,,,,,7.856,4.27,1.906,,,0.781,,,,,,,,,,,,,1.907,1.715,1.1,,,,,,122.406,,,, +80,1OMSC,81,LYS,178.402,59.437,32.683,,,,,,,,,,,,,,,7.813,4.001,,1.916,1.916,,,,,,,,,,,,,,,,1.457,1.457,,,,,121.421,,,, +81,1OMSC,82,GLU,175.041,55.934,30.056,,,,,,,,,,,,,,,7.986,4.2,,1.645,1.442,,,,,,,,,,,,,,,,2.296,2.1,,,,,114.735,,,, +82,1OMSC,83,LYS,175.3,57.24,28.8,,,,,,,,,,,,,,,7.704,3.891,,2.075,1.843,,2.286,,,2.286,,,,,,,,,,,1.365,1.365,,,,,117.038,,,, +83,1OMSC,84,ILE,174.024,60.703,40.596,,,,,,,,,27.322,18.063,,,,,7.936,4.182,1.439,,,,,,,,,,,,,,,,1.654,1.417,0.887,,,,,,119.145,,,, +84,1OMSC,85,ASN,171.942,49.906,40.005,,,,,,,,,,,,,,,8.642,5.25,,2.882,2.653,,,7.548,6.774,,,,,,,,,,,,,,,,,,124.253,112.659,,, +85,1OMSC,86,PRO,175.9,62.96,32.4,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +86,1OMSC,87,ALA,177.053,51.75,18.741,,,,,,,,,,,,,,,9.201,4.052,0.502,,,,,,,,,,,,,,,,,,,,,,,,125.578,,,, +87,1OMSC,88,GLY,172.557,44.516,,,,,,,,,,,,,,,,7.549,3.976,,,,,,,,,,,,,,,,,,,,,,,,,107.129,,,, +88,1OMSC,89,ALA,176.279,50.085,18.405,,,,,,,,,,,,,,,8.409,3.851,1.375,,,,,,,,,,,,,,,,,,,,,,,,123.99,,,, +89,1OMSC,90,PRO,175.8,62.36,32.98,,,,,,,,,,,,,,,,4.677,,1.472,1.049,,3.124,,,3.124,,,,,,,,,,,1.983,1.777,,,,,,,,, +90,1OMSC,91,THR,173.282,62.287,70.625,,,,,,,,,,21.146,,,,,8.842,4.484,3.998,,,,,,,,,,,,,,,,,,1.129,,,,,,117.722,,,, +91,1OMSC,92,TYR,176.017,59.422,39.583,,133.2,133.2,,117.4,,117.4,,,,,,,,9.067,4.599,,3.003,2.728,7.057,7.057,,,,,6.611,6.611,,,,,,,,,,,,,,126.705,,,, +92,1OMSC,93,VAL,,59.532,31.375,,,,,,,,,21.971,19.18,,,,,9.505,4.537,2.155,,,,,,,,,,,,,,,0.832,,,0.725,,,,,,124.629,,,, +93,1OMSC,94,PRO,177.4,62.36,33.13,,,,,,,,,,,,,,,,4.606,,2.471,2.471,,3.651,,,3.527,,,,,,,,,,,,,,,,,,,,, +94,1OMSC,95,GLY,172.506,44.305,,,,,,,,,,,,,,,,6.822,4.0935,,,,,,,,,,,,,,,,,,,,,,,,,109.042,,,, +95,1OMSC,96,GLU,176.315,56.346,30.37,,,,,,,,36.245,,,,,,,8.383,4.385,,1.944,1.944,,,,,,,,,,,,,,,,,,,,,,119.643,,,, +96,1OMSC,97,TYR,174.273,57.973,39.002,,119.7,119.7,,132.1,,132.1,,,,,,,,8.908,5.05,,2.806,2.806,6.912,6.912,,,,,7.242,7.242,,,,,,,,,,,,,,127.003,,,, +97,1OMSC,98,LYS,173.932,54.487,34.278,,,,,,,,24.33,,,,,,,8.347,4.098,,1.495,1.388,,,,,,,,,,,,,,,,2.246,1.983,,,,,131.046,,,, +98,1OMSC,99,LEU,178.011,57.049,41.754,,24.367,16.975,,,,,24.326,,,,,,,7.945,3.777,,1.51,1.512,0.907,0.854,,,,,,,,,,1.902,,,,,,,,,,124.596,,,, +99,1OMSC,100,GLY,173.387,45.289,,,,,,,,,,,,,,,,8.231,3.9205,,,,,,,,,,,,,,,,,,,,,,,,,113.155,,,, +100,1OMSC,101,GLU,176.4,54.589,31.802,,,,,,,,35.643,,,,,,,7.853,4.721,,2.251,1.93,,,,,,,,,,,,,,,,,,,,,,119.119,,,, +101,1OMSC,102,ASP,175.748,55.219,40.878,,,,,,,,,,,,,,,8.633,4.608,,2.562,2.562,,,,,,,,,,,,,,,,,,,,,,121.891,,,, +102,1OMSC,103,PHE,173.1,56.833,43.662,,138.7,138.7,,118.2,,118.2,,,,,,,,8.906,5.246,,3.187,2.915,7.262,7.262,,,,,6.77,6.77,,,,,,,,,,,,,,123.285,,,, +103,1OMSC,104,THR,171.746,61.566,70.546,,,,,,,,,,21.78,,,,,8.406,5.439,3.646,,,,,,,,,,,,,,,,,,0.956,,,,,,126.243,,,, +104,1OMSC,105,TYR,171.376,54.847,42.132,,133.1,133.1,,117.7,,117.7,,,,,,,,8.904,4.858,,2.984,2.801,6.944,6.944,,,,,6.621,6.621,,,,,,,,,,,,,,122.194,,,, +105,1OMSC,106,SER,172.268,56.559,67.211,,,,,,,,,,,,,,,8.13,5.753,,3.664,3.664,,,,,,,,,,,,,,,,,,,,,,112.208,,,, +106,1OMSC,107,VAL,175.266,60.708,34.524,,,,,,,,,22.454,22.021,,,,,9.037,4.663,1.519,,,,,,,,,,,,,,,0.609,,,-0.518,,,,,,121.772,,,, +107,1OMSC,108,GLU,175.213,54.809,32.238,,,,,,,,,,,,,,,8.971,5.203,,2.035,1.806,,,,,,,,,,,,,,,,2.111,2.111,,,,,125.633,,,, +108,1OMSC,109,PHE,171.859,56.346,38.607,,118.5,118.5,,,,,,,,,,,,7.865,4.953,,3.097,3.097,6.847,6.847,,,,,,,,,,,,,,,,,,,,117.269,,,, +109,1OMSC,110,GLU,176.533,54.513,32.975,,,,,,,,,,,,,,,8.612,5.161,,1.91,1.764,,,,,,,,,,,,,,,,2.176,2.176,,,,,118.49,,,, +110,1OMSC,111,VAL,175.645,59.96,33.885,,,,,,,,,23.447,18.036,,,,,8.113,4.774,2.552,,,,,,,,,,,,,,,0.966,,,0.848,,,,,,113.925,,,, +111,1OMSC,112,TYR,174.602,57.687,37.894,,129.7,129.7,,118.5,,118.5,,,,,,,,8.124,4.574,,2.294,2.736,7.199,7.199,,,,,6.822,6.822,,,,,,,,,,,,,,118.544,,,, +112,1OMSC,113,PRO,176.6,63.01,31.93,,,,,,,,,,,,,,,,4.411,,2.294,1.949,,,,,,,,,,,,,,,,,,,,,,,,,, +113,1OMSC,114,GLU,176.4,56.519,30.324,,,,,,,,36.777,,,,,,,8.361,4.274,,2.023,1.933,,,,,,,,,,,,,,,,,,,,,,121.276,,,, +114,1OMSC,115,VAL,175.53,62.242,33.039,,,,,,,,,20.57,,,,,,8.116,4.095,2.035,,,,,,,,,,,,,,,0.97,,,,,,,,,120.757,,,, +115,1OMSC,116,GLU,175.096,56.393,30.373,,,,,,,,36.326,,,,,,,8.387,4.303,,2.03,1.88,,,,,,,,,,,,,,,,2.287,,,,,,125.503,,,, +116,1OMSC,117,LEU,181.6,56.62,43.418,,25.267,23.554,,,,,27.18,,,,,,,7.909,4.149,,1.548,1.548,0.874,0.823,,,,,,,,,,1.563,,,,,,,,,,130.026,,,, diff --git a/train_model/test_targets/1OMYA.csv b/train_model/test_targets/1OMYA.csv index c428c4b..03d0e3e 100644 --- a/train_model/test_targets/1OMYA.csv +++ b/train_model/test_targets/1OMYA.csv @@ -1,65 +1,65 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1OMYA,VAL,2,,4.17,,,, -1OMYA,ARG,3,8.79,4.15,,,, -1OMYA,ASP,4,8.42,5.35,,,, -1OMYA,ALA,5,8.05,4.32,,,, -1OMYA,TYR,6,8.61,5.19,,,, -1OMYA,ILE,7,6.44,4.12,,,, -1OMYA,ALA,8,7.88,5.34,,,, -1OMYA,GLN,9,8.94,4.47,,,, -1OMYA,ASN,10,8.27,4.19,,,, -1OMYA,TYR,11,7.87,4.29,,,, -1OMYA,ASN,12,9.12,4.19,,,, -1OMYA,CYS,13,8.15,5.1,,,, -1OMYA,VAL,14,8.22,4.49,,,, -1OMYA,TYR,15,9.05,4.5,,,, -1OMYA,HIS,16,8.65,5.11,,,, -1OMYA,CYS,17,8.2,4.21,,,, -1OMYA,ALA,18,8.88,4.55,,,, -1OMYA,ARG,19,7.58,5.01,,,, -1OMYA,ASP,20,9.01,4.15,,,, -1OMYA,ALA,21,8.94,4.09,,,, -1OMYA,TYR,22,6.82,4.32,,,, -1OMYA,CYS,23,6.88,4.23,,,, -1OMYA,ASN,24,9.16,4.02,,,, -1OMYA,GLU,25,7.92,3.81,,,, -1OMYA,LEU,26,7.51,3.76,,,, -1OMYA,CYS,27,8.78,3.96,,,, -1OMYA,THR,28,8.21,4.29,,,, -1OMYA,LYS,29,8.3,4.13,,,, -1OMYA,ASN,30,7.03,4.65,,,, -1OMYA,GLY,31,7.69,,,,, -1OMYA,ALA,32,7.9,4.69,,,, -1OMYA,LYS,33,7.84,4.14,,,, -1OMYA,SER,34,7.45,4.5,,,, -1OMYA,GLY,35,8.71,,,,, -1OMYA,SER,36,8.91,4.6,,,, -1OMYA,CYS,37,9.77,5.56,,,, -1OMYA,PRO,38,,4.4,,,, -1OMYA,TYR,39,8.06,3.93,,,, -1OMYA,LEU,40,7.2,4.39,,,, -1OMYA,GLY,41,8.03,,,,, -1OMYA,GLU,42,8.47,3.74,,,, -1OMYA,HIS,43,7.52,4.47,,,, -1OMYA,LYS,44,8.28,4.13,,,, -1OMYA,PHE,45,8.92,3.85,,,, -1OMYA,ALA,46,7.45,5.39,,,, -1OMYA,CYS,47,8.21,5.43,,,, -1OMYA,TYR,48,9.23,4.48,,,, -1OMYA,CYS,49,8.72,5.35,,,, -1OMYA,LYS,50,8.08,4.48,,,, -1OMYA,ASP,51,8.94,3.86,,,, -1OMYA,LEU,52,8.83,4.15,,,, -1OMYA,PRO,53,,4.33,,,, -1OMYA,ASP,54,8.61,4.1,,,, -1OMYA,ASN,55,8.1,4.49,,,, -1OMYA,VAL,56,7.32,4.28,,,, -1OMYA,PRO,57,,4.29,,,, -1OMYA,ILE,58,7.75,4.91,,,, -1OMYA,ARG,59,8.38,4.32,,,, -1OMYA,VAL,60,9.36,4.88,,,, -1OMYA,PRO,61,,4.29,,,, -1OMYA,GLY,62,8.22,,,,, -1OMYA,LYS,63,8.55,4.43,,,, -1OMYA,CYS,64,8.54,5.29,,,, -1OMYA,HIS,65,9.1,4.72,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1OMYA,1,VAL,,,,,,,,,,,,,,,,,,,4.17,1.59,,,,,,,,,,,,,,,0.87,,,0.76,,,,,,,,,, +1,1OMYA,2,ARG,,,,,,,,,,,,,,,,,,8.79,4.15,,2.01,1.7,,3.08,,,3.08,7.69,,,,,,,,,,1.5,1.32,,,,,,,,, +2,1OMYA,3,ASP,,,,,,,,,,,,,,,,,,8.42,5.35,,2.65,2.48,,,,,,,,,,,,,,,,,,,,,,,,,, +3,1OMYA,4,ALA,,,,,,,,,,,,,,,,,,8.05,4.32,1.3,,,,,,,,,,,,,,,,,,,,,,,,,,,, +4,1OMYA,5,TYR,,,,,,,,,,,,,,,,,,8.61,5.19,,2.93,2.93,7.34,7.34,,,,,6.98,6.98,,,,,,,,,,,,,,,,,, +5,1OMYA,6,ILE,,,,,,,,,,,,,,,,,,6.44,4.12,1.8,,,0.7,,,,,,,,,,,,,1.78,1.36,0.74,,,,,,,,,, +6,1OMYA,7,ALA,,,,,,,,,,,,,,,,,,7.88,5.34,0.93,,,,,,,,,,,,,,,,,,,,,,,,,,,, +7,1OMYA,8,GLN,,,,,,,,,,,,,,,,,,8.94,4.47,,1.63,1.26,,,,,,,,,,6.47,6.4,,,,,1.47,1.4,,,,,,,,, +8,1OMYA,9,ASN,,,,,,,,,,,,,,,,,,8.27,4.19,,2.34,2.13,,,6.74,7.3,,,,,,,,,,,,,,,,,,,,,, +9,1OMYA,10,TYR,,,,,,,,,,,,,,,,,,7.87,4.29,,2.46,1.79,7.08,7.08,,,,,6.79,6.79,,,,,,,,,,,,,,,,,, +10,1OMYA,11,ASN,,,,,,,,,,,,,,,,,,9.12,4.19,,3.9,2.24,,,7.04,6.34,,,,,,,,,,,,,,,,,,,,,, +11,1OMYA,12,CYS,,,,,,,,,,,,,,,,,,8.15,5.1,,3.14,2.27,,,,,,,,,,,,,,,,,,,,,,,,,, +12,1OMYA,13,VAL,,,,,,,,,,,,,,,,,,8.22,4.49,2.57,,,,,,,,,,,,,,,0.52,,,0.48,,,,,,,,,, +13,1OMYA,14,TYR,,,,,,,,,,,,,,,,,,9.05,4.5,,2.83,2.73,7.14,7.14,,,,,6.47,6.47,,,,,,,,,,,,,,,,,, +14,1OMYA,15,HIS,,,,,,,,,,,,,,,,,,8.65,5.11,,3.28,3.22,,8.58,,,,,7.4,,,,,,,,,,,,,,,,,,, +15,1OMYA,16,CYS,,,,,,,,,,,,,,,,,,8.2,4.21,,3.2,3.2,,,,,,,,,,,,,,,,,,,,,,,,,, +16,1OMYA,17,ALA,,,,,,,,,,,,,,,,,,8.88,4.55,1.35,,,,,,,,,,,,,,,,,,,,,,,,,,,, +17,1OMYA,18,ARG,,,,,,,,,,,,,,,,,,7.58,5.01,,2.11,1.92,,3.3,,,3.3,7.25,,,,,,,,,,1.7,1.7,,,,,,,,, +18,1OMYA,19,ASP,,,,,,,,,,,,,,,,,,9.01,4.15,,2.88,2.69,,,,,,,,,,,,,,,,,,,,,,,,,, +19,1OMYA,20,ALA,,,,,,,,,,,,,,,,,,8.94,4.09,1.48,,,,,,,,,,,,,,,,,,,,,,,,,,,, +20,1OMYA,21,TYR,,,,,,,,,,,,,,,,,,6.82,4.32,,3.39,2.96,7.11,7.11,,,,,6.81,6.81,,,,,,,,,,,,,,,,,, +21,1OMYA,22,CYS,,,,,,,,,,,,,,,,,,6.88,4.23,,2.74,2.32,,,,,,,,,,,,,,,,,,,,,,,,,, +22,1OMYA,23,ASN,,,,,,,,,,,,,,,,,,9.16,4.02,,2.84,2.79,,,7.66,6.91,,,,,,,,,,,,,,,,,,,,,, +23,1OMYA,24,GLU,,,,,,,,,,,,,,,,,,7.92,3.81,,2.06,2.0,,,,,,,,,,,,,,,,2.3,2.17,,,,,,,,, +24,1OMYA,25,LEU,,,,,,,,,,,,,,,,,,7.51,3.76,,1.32,0.99,0.26,-0.12,,,,,,,,,,0.85,,,,,,,,,,,,,, +25,1OMYA,26,CYS,,,,,,,,,,,,,,,,,,8.78,3.96,,2.57,2.57,,,,,,,,,,,,,,,,,,,,,,,,,, +26,1OMYA,27,THR,,,,,,,,,,,,,,,,,,8.21,4.29,4.14,,,,,,,,,,,,,,,,,,1.12,,,,,,,,,, +27,1OMYA,28,LYS,,,,,,,,,,,,,,,,,,8.3,4.13,,2.0,1.83,,1.6,,,1.6,,,2.9,2.9,,,,,,,1.47,1.47,,7.5,,,,,,, +28,1OMYA,29,ASN,,,,,,,,,,,,,,,,,,7.03,4.65,,2.99,2.39,,,7.36,7.52,,,,,,,,,,,,,,,,,,,,,, +29,1OMYA,30,GLY,,,,,,,,,,,,,,,,,,7.69,3.9450000000000003,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +30,1OMYA,31,ALA,,,,,,,,,,,,,,,,,,7.9,4.69,1.25,,,,,,,,,,,,,,,,,,,,,,,,,,,, +31,1OMYA,32,LYS,,,,,,,,,,,,,,,,,,7.84,4.14,,1.78,1.67,,1.54,,,1.54,,,2.99,2.99,,,,,,,1.45,1.45,,8.56,,,,,,, +32,1OMYA,33,SER,,,,,,,,,,,,,,,,,,7.45,4.5,,3.96,3.91,,,,,,,,,,,,,,,,,,,,,,,,,, +33,1OMYA,34,GLY,,,,,,,,,,,,,,,,,,8.71,4.475,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +34,1OMYA,35,SER,,,,,,,,,,,,,,,,,,8.91,4.6,,3.87,3.8,,,,,,,,,,,,,,,,,,,,,,,,,, +35,1OMYA,36,CYS,,,,,,,,,,,,,,,,,,9.77,5.56,,3.0,2.93,,,,,,,,,,,,,,,,,,,,,,,,,, +36,1OMYA,37,PRO,,,,,,,,,,,,,,,,,,,4.4,,2.2,2.08,,3.7,,,3.7,,,,,,,,,,,1.83,1.83,,,,,,,,, +37,1OMYA,38,TYR,,,,,,,,,,,,,,,,,,8.06,3.93,,2.93,2.76,6.89,6.89,,,,,6.77,6.77,,,,,,,,,,,,,,,,,, +38,1OMYA,39,LEU,,,,,,,,,,,,,,,,,,7.2,4.39,,1.38,1.38,0.79,0.74,,,,,,,,,,1.28,,,,,,,,,,,,,, +39,1OMYA,40,GLY,,,,,,,,,,,,,,,,,,8.03,3.8899999999999997,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +40,1OMYA,41,GLU,,,,,,,,,,,,,,,,,,8.47,3.74,,1.8,1.63,,,,,,,,,,,,,,,,1.99,1.99,,,,,,,,, +41,1OMYA,42,HIS,,,,,,,,,,,,,,,,,,7.52,4.47,,2.8,2.57,,8.3,,,,,7.11,,,,,,,,,,,,,,,,,,, +42,1OMYA,43,LYS,,,,,,,,,,,,,,,,,,8.28,4.13,,2.0,1.84,,1.5,,,1.5,,,,,,,,,,,1.46,1.46,,,,,,,,, +43,1OMYA,44,PHE,,,,,,,,,,,,,,,,,,8.92,3.85,,2.73,2.67,7.0,7.0,,,,,6.79,6.79,,,,,,,,,,,6.79,,,,,,, +44,1OMYA,45,ALA,,,,,,,,,,,,,,,,,,7.45,5.39,1.31,,,,,,,,,,,,,,,,,,,,,,,,,,,, +45,1OMYA,46,CYS,,,,,,,,,,,,,,,,,,8.21,5.43,,2.74,2.74,,,,,,,,,,,,,,,,,,,,,,,,,, +46,1OMYA,47,TYR,,,,,,,,,,,,,,,,,,9.23,4.48,,2.68,2.49,5.81,5.81,,,,,6.43,6.43,,,,,,,,,,,,,,,,,, +47,1OMYA,48,CYS,,,,,,,,,,,,,,,,,,8.72,5.35,,2.9,2.51,,,,,,,,,,,,,,,,,,,,,,,,,, +48,1OMYA,49,LYS,,,,,,,,,,,,,,,,,,8.08,4.48,,1.63,1.46,,1.28,,,1.28,,,2.98,2.98,,,,,,,1.08,1.08,,,,,,,,, +49,1OMYA,50,ASP,,,,,,,,,,,,,,,,,,8.94,3.86,,2.73,2.67,,,,,,,,,,,,,,,,,,,,,,,,,, +50,1OMYA,51,LEU,,,,,,,,,,,,,,,,,,8.83,4.15,,1.97,1.07,0.88,0.65,,,,,,,,,,1.7,,,,,,,,,,,,,, +51,1OMYA,52,PRO,,,,,,,,,,,,,,,,,,,4.33,,2.32,2.02,,3.76,,,3.55,,,,,,,,,,,2.39,2.11,,,,,,,,, +52,1OMYA,53,ASP,,,,,,,,,,,,,,,,,,8.61,4.1,,2.62,2.46,,,,,,,,,,,,,,,,,,,,,,,,,, +53,1OMYA,54,ASN,,,,,,,,,,,,,,,,,,8.1,4.49,,2.98,2.68,,,7.55,6.77,,,,,,,,,,,,,,,,,,,,,, +54,1OMYA,55,VAL,,,,,,,,,,,,,,,,,,7.32,4.28,1.89,,,,,,,,,,,,,,,1.18,,,1.13,,,,,,,,,, +55,1OMYA,56,PRO,,,,,,,,,,,,,,,,,,,4.29,,2.25,2.2,,4.04,,,3.93,,,,,,,,,,,1.92,1.92,,,,,,,,, +56,1OMYA,57,ILE,,,,,,,,,,,,,,,,,,7.75,4.91,1.82,,,0.72,,,,,,,,,,,,,1.17,0.9,0.65,,,,,,,,,, +57,1OMYA,58,ARG,,,,,,,,,,,,,,,,,,8.38,4.32,,1.86,1.18,,3.1,,,3.1,7.9,,,,,,,,,,1.3,1.3,,,,,,,,, +58,1OMYA,59,VAL,,,,,,,,,,,,,,,,,,9.36,4.88,2.38,,,,,,,,,,,,,,,0.94,,,0.8,,,,,,,,,, +59,1OMYA,60,PRO,,,,,,,,,,,,,,,,,,,4.29,,2.24,2.16,,3.7,,,3.81,,,,,,,,,,,1.9,1.81,,,,,,,,, +60,1OMYA,61,GLY,,,,,,,,,,,,,,,,,,8.22,4.115,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +61,1OMYA,62,LYS,,,,,,,,,,,,,,,,,,8.55,4.43,,1.78,1.74,,1.69,,,1.69,,,3.0,3.0,,,,,,,1.44,1.44,,,,,,,,, +62,1OMYA,63,CYS,,,,,,,,,,,,,,,,,,8.54,5.29,,3.73,2.57,,,,,,,,,,,,,,,,,,,,,,,,,, +63,1OMYA,64,HIS,,,,,,,,,,,,,,,,,,9.1,4.72,,3.36,3.0,,7.24,,,,,8.4,,,,,,,,,,,,,,,,,,, diff --git a/train_model/test_targets/1OS3D.csv b/train_model/test_targets/1OS3D.csv index ce22b06..b3d70e5 100644 --- a/train_model/test_targets/1OS3D.csv +++ b/train_model/test_targets/1OS3D.csv @@ -1,29 +1,31 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1OS3D,PHE,1,,4.22,,,, -1OS3D,VAL,2,8.08,4.08,,,, -1OS3D,ASN,3,8.43,4.67,,,, -1OS3D,GLN,4,8.35,4.44,,,, -1OS3D,HIS,5,8.58,4.44,,,, -1OS3D,LEU,6,8.93,4.47,,,, -1OS3D,CYS,7,8.3,4.95,,,, -1OS3D,GLY,8,9.22,,,,, -1OS3D,SER,9,9.02,4.08,,,, -1OS3D,HIS,10,7.96,4.47,,,, -1OS3D,LEU,11,7.05,3.96,,,, -1OS3D,VAL,12,7.12,3.28,,,, -1OS3D,GLU,13,7.87,4.04,,,, -1OS3D,ALA,14,7.68,4.04,,,, -1OS3D,LEU,15,8.0,3.82,,,, -1OS3D,TYR,16,8.06,4.22,,,, -1OS3D,LEU,17,7.78,4.04,,,, -1OS3D,VAL,18,8.48,3.8,,,, -1OS3D,CYS,19,8.67,4.73,,,, -1OS3D,GLY,20,7.68,,,,, -1OS3D,GLU,21,8.36,4.18,,,, -1OS3D,ARG,22,7.94,4.17,,,, -1OS3D,GLY,23,7.64,,,,, -1OS3D,PHE,24,8.11,4.19,,,, -1OS3D,PHE,25,8.2,4.63,,,, -1OS3D,TYR,26,7.92,4.58,,,, -1OS3D,THR,27,7.75,4.51,,,, -1OS3D,PRO,28,,4.28,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1OS3D,1,PHE,,,,,,,,,,,,,,,,,,,4.22,,3.11,3.11,7.16,7.16,,,,,7.3,7.3,,,,,,,,,,,7.23,,,,,,, +1,1OS3D,2,VAL,,,,,,,,,,,,,,,,,,8.08,4.08,1.85,,,,,,,,,,,,,,,0.79,,,0.79,,,,,,,,,, +2,1OS3D,3,ASN,,,,,,,,,,,,,,,,,,8.43,4.67,,2.67,2.67,,,6.86,7.48,,,,,,,,,,,,,,,,,,,,,, +3,1OS3D,4,GLN,,,,,,,,,,,,,,,,,,8.35,4.44,,2.05,1.87,,,,,,,,,,6.74,7.29,,,,,2.21,2.21,,,,,,,,, +4,1OS3D,5,HIS,,,,,,,,,,,,,,,,,,8.58,4.44,,3.2,3.51,,7.34,,,,,8.54,,,,,,,,,,,,,,,,,,, +5,1OS3D,6,LEU,,,,,,,,,,,,,,,,,,8.93,4.47,,1.72,0.84,0.68,0.84,,,,,,,,,,1.56,,,,,,,,,,,,,, +6,1OS3D,7,CYS,,,,,,,,,,,,,,,,,,8.3,4.95,,2.91,3.17,,,,,,,,,,,,,,,,,,,,,,,,,, +7,1OS3D,8,GLY,,,,,,,,,,,,,,,,,,9.22,3.885,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +8,1OS3D,9,SER,,,,,,,,,,,,,,,,,,9.02,4.08,,3.84,3.84,,,,,,,,,,,,,,,,,,,,,,,,,, +9,1OS3D,10,HIS,,,,,,,,,,,,,,,,,,7.96,4.47,,3.52,3.28,,7.43,,,,,8.66,,,,,,,,,,,,,,,,,,, +10,1OS3D,11,LEU,,,,,,,,,,,,,,,,,,7.05,3.96,,1.84,1.24,0.74,0.69,,,,,,,,,,1.26,,,,,,,,,,,,,, +11,1OS3D,12,VAL,,,,,,,,,,,,,,,,,,7.12,3.28,1.99,,,,,,,,,,,,,,,0.88,,,0.88,,,,,,,,,, +12,1OS3D,13,GLU,,,,,,,,,,,,,,,,,,7.87,4.04,,2.03,2.11,,,,,,,,,,,,,,,,2.49,2.49,,,,,,,,, +13,1OS3D,14,ALA,,,,,,,,,,,,,,,,,,7.68,4.04,1.44,,,,,,,,,,,,,,,,,,,,,,,,,,,, +14,1OS3D,15,LEU,,,,,,,,,,,,,,,,,,8.0,3.82,,1.28,1.28,0.43,0.62,,,,,,,,,,1.41,,,,,,,,,,,,,, +15,1OS3D,16,TYR,,,,,,,,,,,,,,,,,,8.06,4.22,,3.08,3.08,7.06,7.06,,,,,6.72,6.72,,,,,,,,,,,,,,,,,, +16,1OS3D,17,LEU,,,,,,,,,,,,,,,,,,7.78,4.04,,1.6,1.87,0.87,0.87,,,,,,,,,,1.8,,,,,,,,,,,,,, +17,1OS3D,18,VAL,,,,,,,,,,,,,,,,,,8.48,3.8,2.04,,,,,,,,,,,,,,,0.83,,,0.96,,,,,,,,,, +18,1OS3D,19,CYS,,,,,,,,,,,,,,,,,,8.67,4.73,,2.88,3.22,,,,,,,,,,,,,,,,,,,,,,,,,, +19,1OS3D,20,GLY,,,,,,,,,,,,,,,,,,7.68,3.9,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +20,1OS3D,21,GLU,,,,,,,,,,,,,,,,,,8.36,4.18,,2.04,2.14,,,,,,,,,,,,,,,,2.48,2.48,,,,,,,,, +21,1OS3D,22,ARG,,,,,,,,,,,,,,,,,,7.94,4.17,,1.92,1.92,,3.22,,,3.22,7.1,,,,,,,,,,1.72,1.72,,,,,,,,, +22,1OS3D,23,GLY,,,,,,,,,,,,,,,,,,7.64,3.8449999999999998,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +23,1OS3D,24,PHE,,,,,,,,,,,,,,,,,,8.11,4.19,,3.15,3.08,6.9,6.9,,,,,7.04,7.04,,,,,,,,,,,,,,,,,, +24,1OS3D,25,PHE,,,,,,,,,,,,,,,,,,8.2,4.63,,2.97,3.06,7.14,7.14,,,,,7.22,7.22,,,,,,,,,,,7.18,,,,,,, +25,1OS3D,26,TYR,,,,,,,,,,,,,,,,,,7.92,4.58,,2.86,2.86,6.93,6.93,,,,,6.7,6.7,,,,,,,,,,,,,,,,,, +26,1OS3D,27,THR,,,,,,,,,,,,,,,,,,7.75,4.51,4.04,,,,,,,,,,,,,,,,,,1.13,,,,,,,,,, +27,1OS3D,28,PRO,,,,,,,,,,,,,,,,,,,4.28,,2.17,2.17,,3.53,,,3.6,,,,,,,,,,,1.89,1.89,,,,,,,,, +28,1OS3D,29,LYS,,,,,,,,,,,,,,,,,,8.17,4.34,,1.72,1.83,,1.64,,,1.64,,,3.53,3.6,,,,,,,1.42,1.42,,7.43,,,,,,, +29,1OS3D,30,THR,,,,,,,,,,,,,,,,,,7.95,4.33,4.33,,,,,,,,,,,,,,,,,,1.13,,,,,,,,,, diff --git a/train_model/test_targets/1OVHA.csv b/train_model/test_targets/1OVHA.csv index bd8555f..15bf910 100644 --- a/train_model/test_targets/1OVHA.csv +++ b/train_model/test_targets/1OVHA.csv @@ -1,163 +1,162 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1OVHA,MET,1,,,,,,38.5 -1OVHA,ASN,2,6.99,4.49,,,,115.5 -1OVHA,ILE,3,8.89,4.12,,,,117.2 -1OVHA,PHE,4,7.56,3.83,,,,122.9 -1OVHA,GLU,5,8.06,3.7,,,,117.8 -1OVHA,MET,6,7.84,3.3,,,,117.9 -1OVHA,LEU,7,7.91,3.97,,,,117.6 -1OVHA,ARG,8,8.48,3.41,,,,122.5 -1OVHA,ILE,9,7.52,3.54,,,,119.4 -1OVHA,ASP,10,7.97,4.49,,,,117.7 -1OVHA,GLU,11,8.98,4.59,,,,117.6 -1OVHA,GLY,12,7.4,,,,,108.9 -1OVHA,LEU,13,7.98,4.4,,,,118.7 -1OVHA,ARG,14,8.05,4.69,,,,127.1 -1OVHA,LEU,15,8.83,4.36,,,,122.7 -1OVHA,LYS,16,7.15,5.43,,,,114.3 -1OVHA,ILE,17,7.53,,,,,120.0 -1OVHA,TYR,18,9.48,5.13,,,,127.6 -1OVHA,LYS,19,8.35,4.58,,,,120.5 -1OVHA,ASP,20,8.54,4.6,,,,124.5 -1OVHA,THR,21,8.0,4.0,,,,109.8 -1OVHA,GLU,22,7.99,4.17,,,,119.9 -1OVHA,GLY,23,7.88,,,,,106.7 -1OVHA,TYR,24,8.16,4.97,,,,120.8 -1OVHA,TYR,25,8.73,4.9,,,,122.7 -1OVHA,THR,26,9.37,5.06,,,,121.2 -1OVHA,ILE,27,8.85,4.61,,,,120.9 -1OVHA,GLY,28,8.47,,,,,111.9 -1OVHA,ILE,29,9.79,4.75,,,,130.6 -1OVHA,GLY,30,7.94,,,,,108.6 -1OVHA,HIS,31,8.44,4.61,,,,116.2 -1OVHA,LEU,32,8.17,4.06,,,,132.3 -1OVHA,LEU,33,9.18,4.48,,,,125.6 -1OVHA,THR,34,7.31,4.48,,,,109.5 -1OVHA,LYS,35,8.61,4.26,,,,124.7 -1OVHA,SER,36,8.81,4.66,,,,119.4 -1OVHA,PRO,37,,,,,, -1OVHA,SER,38,8.26,4.74,,,,116.0 -1OVHA,LEU,39,9.0,3.37,,,,133.0 -1OVHA,ASN,40,8.31,4.29,,,,116.8 -1OVHA,ALA,41,7.77,4.24,,,,123.8 -1OVHA,ALA,42,7.62,3.74,,,,120.8 -1OVHA,LYS,43,8.49,3.73,,,,116.5 -1OVHA,SER,44,7.98,4.3,,,,114.3 -1OVHA,GLU,45,8.16,4.14,,,,120.2 -1OVHA,LEU,46,8.33,3.97,,,,122.0 -1OVHA,ASP,47,8.12,4.85,,,,119.5 -1OVHA,LYS,48,7.84,4.02,,,,120.6 -1OVHA,ALA,49,8.0,4.18,,,,121.0 -1OVHA,ILE,50,8.32,4.07,,,,114.4 -1OVHA,GLY,51,8.36,,,,,108.6 -1OVHA,ARG,52,7.65,4.56,,,,115.9 -1OVHA,ASN,53,8.32,4.72,,,,115.9 -1OVHA,CYS,54,9.28,4.5,,,,125.1 -1OVHA,ASN,55,9.45,4.32,,,,120.0 -1OVHA,GLY,56,9.1,,,,,101.7 -1OVHA,VAL,57,7.54,5.18,,,,120.3 -1OVHA,ILE,58,8.6,4.9,,,,116.4 -1OVHA,THR,59,8.76,4.64,,,,108.8 -1OVHA,LYS,60,9.17,3.88,,,,121.2 -1OVHA,ASP,61,8.29,4.38,,,,117.2 -1OVHA,GLU,62,7.73,3.9,,,,121.5 -1OVHA,ALA,63,8.57,3.91,,,,121.1 -1OVHA,GLU,64,8.43,3.88,,,,120.4 -1OVHA,LYS,65,7.76,4.12,,,,121.1 -1OVHA,LEU,66,7.83,3.91,,,,118.2 -1OVHA,PHE,67,8.22,5.07,,,,118.7 -1OVHA,ASN,68,8.71,4.29,,,,117.9 -1OVHA,GLN,69,7.65,4.23,,,,118.6 -1OVHA,ASP,70,8.52,4.64,,,,123.2 -1OVHA,VAL,71,9.2,3.64,,,,124.8 -1OVHA,ASP,72,7.75,4.38,,,,119.4 -1OVHA,ALA,73,8.1,4.04,,,,119.8 -1OVHA,ALA,74,8.18,4.19,,,,123.2 -1OVHA,VAL,75,8.59,3.26,,,,119.3 -1OVHA,ARG,76,8.22,3.82,,,,117.6 -1OVHA,GLY,77,7.92,,,,,105.4 -1OVHA,ILE,78,7.96,3.35,,,,122.5 -1OVHA,LEU,79,7.93,3.8,,,,113.9 -1OVHA,ARG,80,7.46,4.36,,,,115.9 -1OVHA,ASN,81,7.63,4.76,,,,121.6 -1OVHA,ALA,82,9.01,4.1,,,,128.9 -1OVHA,LYS,83,8.22,4.34,,,,113.4 -1OVHA,LEU,84,7.9,4.41,,,,115.6 -1OVHA,LYS,85,8.87,3.88,,,,122.9 -1OVHA,PRO,86,,,,,, -1OVHA,VAL,87,6.8,3.51,,,,115.6 -1OVHA,TYR,88,8.43,3.72,,,,121.6 -1OVHA,ASP,89,9.21,4.31,,,,117.4 -1OVHA,SER,90,7.34,4.44,,,,112.6 -1OVHA,LEU,91,7.3,4.47,,,,121.9 -1OVHA,ASP,92,7.36,4.64,,,,114.3 -1OVHA,ALA,93,8.72,3.83,,,,119.4 -1OVHA,VAL,94,7.77,3.18,,,,117.4 -1OVHA,ARG,95,7.94,3.39,,,,118.7 -1OVHA,ARG,96,8.77,3.7,,,,118.0 -1OVHA,CYS,97,7.3,4.08,,,,115.0 -1OVHA,ALA,98,,,,,, -1OVHA,ALA,99,,,,,, -1OVHA,ILE,100,,,,,, -1OVHA,ASN,101,,,,,, -1OVHA,GLN,102,,,,,, -1OVHA,VAL,103,,,,,, -1OVHA,PHE,104,9.26,4.13,,,,123.6 -1OVHA,GLN,105,8.03,4.42,,,,116.8 -1OVHA,MET,106,8.65,4.78,,,,112.8 -1OVHA,GLY,107,8.47,,,,,111.2 -1OVHA,GLU,108,9.05,3.68,,,,119.8 -1OVHA,THR,109,8.38,3.84,,,,112.0 -1OVHA,GLY,110,7.77,,,,,109.0 -1OVHA,VAL,111,7.66,3.65,,,,121.5 -1OVHA,ALA,112,8.13,3.88,,,,118.4 -1OVHA,GLY,113,7.28,,,,,101.4 -1OVHA,PHE,114,7.99,5.03,,,,123.7 -1OVHA,THR,115,7.87,3.69,,,,114.2 -1OVHA,ASN,116,8.76,4.54,,,,118.8 -1OVHA,SER,117,8.45,4.19,,,,118.3 -1OVHA,LEU,118,8.59,3.87,,,,119.8 -1OVHA,ARG,119,7.5,4.08,,,,118.5 -1OVHA,MET,120,7.72,3.97,,,,116.3 -1OVHA,LEU,121,8.2,3.87,,,,118.4 -1OVHA,GLN,122,8.23,3.98,,,,120.5 -1OVHA,GLN,123,7.33,4.1,,,,113.4 -1OVHA,LYS,124,7.42,1.4,,,,114.2 -1OVHA,ARG,125,7.77,4.24,,,,119.8 -1OVHA,TRP,126,6.76,4.35,,,,118.4 -1OVHA,ASP,127,8.59,4.43,,,,116.4 -1OVHA,GLU,128,8.33,3.97,,,,120.4 -1OVHA,ALA,129,8.66,4.0,,,,122.2 -1OVHA,ALA,130,8.2,4.07,,,,118.6 -1OVHA,VAL,131,7.82,3.6,,,,117.9 -1OVHA,ASN,132,7.74,4.33,,,,118.0 -1OVHA,LEU,133,9.01,4.2,,,,121.8 -1OVHA,ALA,134,7.39,3.67,,,,119.2 -1OVHA,LYS,135,7.18,4.42,,,,117.9 -1OVHA,SER,136,7.56,4.66,,,,113.0 -1OVHA,ARG,137,8.96,4.26,,,,122.8 -1OVHA,TRP,138,8.17,4.55,,,,120.3 -1OVHA,TYR,139,7.6,,,,,117.6 -1OVHA,ASN,140,7.27,4.37,,,,110.6 -1OVHA,GLN,141,8.32,4.22,,,,118.2 -1OVHA,THR,142,7.62,4.74,,,,106.3 -1OVHA,PRO,143,,,,,, -1OVHA,ASN,144,8.0,4.31,,,,116.5 -1OVHA,ARG,145,7.84,3.91,,,,120.6 -1OVHA,ALA,146,8.07,3.71,,,,118.8 -1OVHA,LYS,147,8.31,3.96,,,,115.5 -1OVHA,ARG,148,7.35,3.8,,,,119.2 -1OVHA,VAL,149,8.59,3.36,,,,124.7 -1OVHA,ILE,150,9.63,3.9,,,,120.0 -1OVHA,THR,151,8.67,3.95,,,,117.4 -1OVHA,THR,152,7.9,3.95,,,,121.9 -1OVHA,PHE,153,8.27,4.14,,,,119.8 -1OVHA,ARG,154,9.06,4.1,,,,118.7 -1OVHA,THR,155,8.19,4.26,,,,103.8 -1OVHA,GLY,156,8.49,,,,,111.3 -1OVHA,THR,157,7.61,4.67,,,,107.8 -1OVHA,TRP,158,8.66,5.11,,,,117.4 -1OVHA,ASP,159,7.99,4.31,,,,119.4 -1OVHA,ALA,160,9.12,4.21,,,,119.2 -1OVHA,TYR,161,8.06,4.28,,,,113.3 -1OVHA,LYS,162,7.26,4.13,,,,119.1 +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1OVHA,1,MET,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,39.9,,,, +1,1OVHA,2,ASN,,,,,,,,,,,,,,,,,,6.99,4.49,,,,,,,,,,,,,,,,,,,,,,,,,116.9,,,, +2,1OVHA,3,ILE,,,,,,,,,,,,,,,,,,8.89,4.12,,,,,,,,,,,,,,,,,,,,,,,,,118.6,,,, +3,1OVHA,4,PHE,,,,,,,,,,,,,,,,,,7.56,3.83,,3.05,3.17,6.77,6.77,,,,,6.93,6.93,,,,,,,,,,,6.99,,,124.3,,,, +4,1OVHA,5,GLU,,,,,,,,,,,,,,,,,,8.06,3.7,,1.8,1.8,,,,,,,,,,,,,,,,,,,,,,119.2,,,, +5,1OVHA,6,MET,,,,,,,,,,,,,,,,,,7.84,3.3,,,,,,,,,,,,,,,,,,,,,,,,,119.3,,,, +6,1OVHA,7,LEU,,,,,,,,,,,,,,,,,,7.91,3.97,,,,,,,,,,,,,,,,,,,,,,,,,119.0,,,, +7,1OVHA,8,ARG,,,,,,,,,,,,,,,,,,8.48,3.41,,1.73,1.73,,,,,,,,,,,,,,,,,,,,,,123.9,,,, +8,1OVHA,9,ILE,,,,,,,,,,,,,,,,,,7.52,3.54,2.08,,,,,,,,,,,,,,,,,,,,,,,,120.8,,,, +9,1OVHA,10,ASP,,,,,,,,,,,,,,,,,,7.97,4.49,,2.6,2.6,,,,,,,,,,,,,,,,,,,,,,119.1,,,, +10,1OVHA,11,GLU,,,,,,,,,,,,,,,,,,8.98,4.59,,1.93,2.11,,,,,,,,,,,,,,,,2.3,2.3,,,,,119.0,,,, +11,1OVHA,12,GLY,,,,,,,,,,,,,,,,,,7.4,3.95,,,,,,,,,,,,,,,,,,,,,,,,,110.3,,,, +12,1OVHA,13,LEU,,,,,,,,,,,,,,,,,,7.98,4.4,,1.69,1.69,,,,,,,,,,,,,,,,,,,,,,120.1,,,, +13,1OVHA,14,ARG,,,,,,,,,,,,,,,,,,8.05,4.69,,1.9,1.9,,,,,,,,,,,,,,,,,,,,,,128.5,,,, +14,1OVHA,15,LEU,,,,,,,,,,,,,,,,,,8.83,4.36,,1.6,1.6,,,,,,,,,,,,,,,,,,,,,,124.1,,,, +15,1OVHA,16,LYS,,,,,,,,,,,,,,,,,,7.15,5.43,,1.78,1.93,,,,,,,,,,,,,,,,1.53,1.53,,,,,115.7,,,, +16,1OVHA,17,ILE,,,,,,,,,,,,,,,,,,7.53,,,,,,,,,,,,,,,,,,,,,,,,,,121.4,,,, +17,1OVHA,18,TYR,,,,,,,,,,,,,,,,,,9.48,5.13,,3.01,3.11,7.19,7.19,,,,,6.57,6.57,,,,,,,,,,,,,,129.0,,,, +18,1OVHA,19,LYS,,,,,,,,,,,,,,,,,,8.35,4.58,,1.59,1.59,,,,,,,,,,,,,,,,,,,,,,121.9,,,, +19,1OVHA,20,ASP,,,,,,,,,,,,,,,,,,8.54,4.6,,,,,,,,,,,,,,,,,,,,,,,,,125.9,,,, +20,1OVHA,21,THR,,,,,,,,,,,,,,,,,,8.0,4.0,4.32,,,,,,,,,,,,,,,,,,1.38,,,,,,111.2,,,, +21,1OVHA,22,GLU,,,,,,,,,,,,,,,,,,7.99,4.17,,1.7,1.7,,,,,,,,,,,,,,,,,,,,,,121.3,,,, +22,1OVHA,23,GLY,,,,,,,,,,,,,,,,,,7.88,3.66,,,,,,,,,,,,,,,,,,,,,,,,,108.1,,,, +23,1OVHA,24,TYR,,,,,,,,,,,,,,,,,,8.16,4.97,,2.91,2.97,7.12,7.12,,,,,6.81,6.81,,,,,,,,,,,,,,122.2,,,, +24,1OVHA,25,TYR,,,,,,,,,,,,,,,,,,8.73,4.9,,2.81,2.81,7.01,7.01,,,,,6.71,6.71,,,,,,,,,,,,,,124.1,,,, +25,1OVHA,26,THR,,,,,,,,,,,,,,,,,,9.37,5.06,2.8,,,,,,,,,,,,,,,,,,1.02,,,,,,122.6,,,, +26,1OVHA,27,ILE,,,,,,,,,,,,,,,,,,8.85,4.61,,,,,,,,,,,,,,,,,,,,,,,,,122.3,,,, +27,1OVHA,28,GLY,,,,,,,,,,,,,,,,,,8.47,3.93,,,,,,,,,,,,,,,,,,,,,,,,,113.3,,,, +28,1OVHA,29,ILE,,,,,,,,,,,,,,,,,,9.79,4.75,1.97,,,,,,,,,,,,,,,,,,,,,,,,132.0,,,, +29,1OVHA,30,GLY,,,,,,,,,,,,,,,,,,7.94,,,,,,,,,,,,,,,,,,,,,,,,,,110.0,,,, +30,1OVHA,31,HIS,,,,,,,,,,,,,,,,,,8.44,4.61,,3.68,3.68,,8.65,,,,,6.38,,,,,,,,,,,,,,,117.6,,,,174.4 +31,1OVHA,32,LEU,,,,,,,,,,,,,,,,,,8.17,4.06,,1.41,1.41,,,,,,,,,,,,,,,,,,,,,,133.7,,,, +32,1OVHA,33,LEU,,,,,,,,,,,,,,,,,,9.18,4.48,,1.73,1.73,,,,,,,,,,,,,,,,,,,,,,127.0,,,, +33,1OVHA,34,THR,,,,,,,,,,,,,,,,,,7.31,4.48,,,,,,,,,,,,,,,,,,,,,,,,,110.9,,,, +34,1OVHA,35,LYS,,,,,,,,,,,,,,,,,,8.61,4.26,,1.42,1.42,,,,,,,,,,,,,,,,,,,,,,126.1,,,, +35,1OVHA,36,SER,,,,,,,,,,,,,,,,,,8.81,4.66,,3.88,4.03,,,,,,,,,,,,,,,,,,,,,,120.8,,,, +36,1OVHA,38,SER,,,,,,,,,,,,,,,,,,8.26,4.74,,3.88,3.88,,,,,,,,,,,,,,,,,,,,,,117.4,,,, +37,1OVHA,39,LEU,,,,,,,,,,,,,,,,,,9.0,3.37,,1.71,1.71,,,,,,,,,,,,,,,,,,,,,,134.4,,,, +38,1OVHA,40,ASN,,,,,,,,,,,,,,,,,,8.31,4.29,,2.62,2.73,,,,,,,,,,,,,,,,,,,,,,118.2,,,, +39,1OVHA,41,ALA,,,,,,,,,,,,,,,,,,7.77,4.24,1.63,,,,,,,,,,,,,,,,,,,,,,,,125.2,,,, +40,1OVHA,42,ALA,,,,,,,,,,,,,,,,,,7.62,3.74,1.23,,,,,,,,,,,,,,,,,,,,,,,,122.2,,,, +41,1OVHA,43,LYS,,,,,,,,,,,,,,,,,,8.49,3.73,,1.88,1.88,,,,,,,,,,,,,,,,,,,,,,117.9,,,, +42,1OVHA,44,SER,,,,,,,,,,,,,,,,,,7.98,4.3,,4.02,4.02,,,,,,,,,,,,,,,,,,,,,,115.7,,,, +43,1OVHA,45,GLU,,,,,,,,,,,,,,,,,,8.16,4.14,,2.02,2.02,,,,,,,,,,,,,,,,,,,,,,121.6,,,, +44,1OVHA,46,LEU,,,,,,,,,,,,,,,,,,8.33,3.97,,,,,,,,,,,,,,,,,,,,,,,,,123.4,,,, +45,1OVHA,47,ASP,,,,,,,,,,,,,,,,,,8.12,4.85,,2.72,2.72,,,,,,,,,,,,,,,,,,,,,,120.9,,,, +46,1OVHA,48,LYS,,,,,,,,,,,,,,,,,,7.84,4.02,,1.92,1.92,,,,,,,,,,,,,,,,1.42,1.61,,,,,122.0,,,, +47,1OVHA,49,ALA,,,,,,,,,,,,,,,,,,8.0,4.18,1.5,,,,,,,,,,,,,,,,,,,,,,,,122.4,,,, +48,1OVHA,50,ILE,,,,,,,,,,,,,,,,,,8.32,4.07,1.96,,,,,,,,,,,,,,,,0.93,0.93,0.93,,,,,,115.8,,,, +49,1OVHA,51,GLY,,,,,,,,,,,,,,,,,,8.36,3.9699999999999998,,,,,,,,,,,,,,,,,,,,,,,,,110.0,,,, +50,1OVHA,52,ARG,,,,,,,,,,,,,,,,,,7.65,4.56,,1.74,1.74,,,,,,,,,,,,,,,,,,,,,,117.3,,,, +51,1OVHA,53,ASN,,,,,,,,,,,,,,,,,,8.32,4.72,,2.7,2.85,,,,,,,,,,,,,,,,,,,,,,117.3,,,, +52,1OVHA,54,CYS,,,,,,,,,,,,,,,,,,9.28,4.5,,3.05,3.05,,,,,,,,,,,,,,,,,,,,,,126.5,,,, +53,1OVHA,55,ASN,,,,,,,,,,,,,,,,,,9.45,4.32,,2.57,3.14,,,,,,,,,,,,,,,,,,,,,,121.4,,,, +54,1OVHA,56,GLY,,,,,,,,,,,,,,,,,,9.1,3.7,,,,,,,,,,,,,,,,,,,,,,,,,103.1,,,, +55,1OVHA,57,VAL,,,,,,,,,,,,,,,,,,7.54,5.18,1.96,,,,,,,,,,,,,,,0.99,,,0.99,,,,,,121.7,,,, +56,1OVHA,58,ILE,,,,,,,,,,,,,,,,,,8.6,4.9,,,,,,,,,,,,,,,,,,,,,,,,,117.8,,,, +57,1OVHA,59,THR,,,,,,,,,,,,,,,,,,8.76,4.64,,,,,,,,,,,,,,,,,,,,,,,,,110.2,,,, +58,1OVHA,60,LYS,,,,,,,,,,,,,,,,,,9.17,3.88,,,,,,,,,,,,,,,,,,,,,,,,,122.6,,,, +59,1OVHA,61,ASP,,,,,,,,,,,,,,,,,,8.29,4.38,,2.6,2.6,,,,,,,,,,,,,,,,,,,,,,118.6,,,, +60,1OVHA,62,GLU,,,,,,,,,,,,,,,,,,7.73,3.9,,2.58,2.58,,,,,,,,,,,,,,,,,,,,,,122.9,,,, +61,1OVHA,63,ALA,,,,,,,,,,,,,,,,,,8.57,3.91,1.51,,,,,,,,,,,,,,,,,,,,,,,,122.5,,,, +62,1OVHA,64,GLU,,,,,,,,,,,,,,,,,,8.43,3.88,,,,,,,,,,,,,,,,,,,,,,,,,121.8,,,, +63,1OVHA,65,LYS,,,,,,,,,,,,,,,,,,7.76,4.12,,1.98,1.98,,,,,,,,,,,,,,,,,,,,,,122.5,,,, +64,1OVHA,66,LEU,,,,,,,,,,,,,,,,,,7.83,3.91,,1.77,1.77,,,,,,,,,,,,,,,,,,,,,,119.6,,,, +65,1OVHA,67,PHE,,,,,,,,,,,,,,,,,,8.22,5.07,,3.39,3.39,7.57,7.57,,,,,7.04,7.04,,,,,,,,,,,,,,120.1,,,, +66,1OVHA,68,ASN,,,,,,,,,,,,,,,,,,8.71,4.29,,2.93,2.93,,,,,,,,,,,,,,,,,,,,,,119.3,,,, +67,1OVHA,69,GLN,,,,,,,,,,,,,,,,,,7.65,4.23,,2.44,2.44,,,,,,,,,,,,,,,,,,,,,,120.0,,,, +68,1OVHA,70,ASP,,,,,,,,,,,,,,,,,,8.52,4.64,,3.22,3.22,,,,,,,,,,,,,,,,,,,,,,124.6,,,, +69,1OVHA,71,VAL,,,,,,,,,,,,,,,,,,9.2,3.64,1.94,,,,,,,,,,,,,,,0.47,,,0.84,,,,,,126.2,,,, +70,1OVHA,72,ASP,,,,,,,,,,,,,,,,,,7.75,4.38,,2.87,2.87,,,,,,,,,,,,,,,,,,,,,,120.8,,,, +71,1OVHA,73,ALA,,,,,,,,,,,,,,,,,,8.1,4.04,1.58,,,,,,,,,,,,,,,,,,,,,,,,121.2,,,, +72,1OVHA,74,ALA,,,,,,,,,,,,,,,,,,8.18,4.19,1.5,,,,,,,,,,,,,,,,,,,,,,,,124.6,,,, +73,1OVHA,75,VAL,,,,,,,,,,,,,,,,,,8.59,3.26,2.16,,,,,,,,,,,,,,,0.78,,,1.05,,,,,,120.7,,,, +74,1OVHA,76,ARG,,,,,,,,,,,,,,,,,,8.22,3.82,,1.9,1.9,,,,,,,,,,,,,,,,,,,,,,119.0,,,, +75,1OVHA,77,GLY,,,,,,,,,,,,,,,,,,7.92,3.7800000000000002,,,,,,,,,,,,,,,,,,,,,,,,,106.8,,,, +76,1OVHA,78,ILE,,,,,,,,,,,,,,,,,,7.96,3.35,1.79,,,,,,,,,,,,,,,,,,,,,,,,123.9,,,, +77,1OVHA,79,LEU,,,,,,,,,,,,,,,,,,7.93,3.8,,,,,,,,,,,,,,,,,,,,,,,,,115.3,,,, +78,1OVHA,80,ARG,,,,,,,,,,,,,,,,,,7.46,4.36,,1.86,1.86,,,,,,,,,,,,,,,,,,,,,,117.3,,,, +79,1OVHA,81,ASN,,,,,,,,,,,,,,,,,,7.63,4.76,,,,,,,,,,,,,,,,,,,,,,,,,123.0,,,, +80,1OVHA,82,ALA,,,,,,,,,,,,,,,,,,9.01,4.1,1.48,,,,,,,,,,,,,,,,,,,,,,,,130.3,,,, +81,1OVHA,83,LYS,,,,,,,,,,,,,,,,,,8.22,4.34,,1.91,1.91,,,,,,,,,,,,,,,,,,,,,,114.8,,,, +82,1OVHA,84,LEU,,,,,,,,,,,,,,,,,,7.9,4.41,,2.16,2.16,,,,,,,,,,,,,,,,,,,,,,117.0,,,, +83,1OVHA,85,LYS,,,,,,,,,,,,,,,,,,8.87,3.88,,,,,,,,,,,,,,,,,,,,,,,,,124.3,,,, +84,1OVHA,87,VAL,,,,,,,,,,,,,,,,,,6.8,3.51,2.28,,,,,,,,,,,,,,,0.95,,,1.11,,,,,,117.0,,,, +85,1OVHA,88,TYR,,,,,,,,,,,,,,,,,,8.43,3.72,,3.13,3.13,7.03,7.03,,,,,6.73,6.73,,,,,,,,,,,,,,123.0,,,, +86,1OVHA,89,ASP,,,,,,,,,,,,,,,,,,9.21,4.31,,2.68,2.68,,,,,,,,,,,,,,,,,,,,,,118.8,,,, +87,1OVHA,90,SER,,,,,,,,,,,,,,,,,,7.34,4.44,,4.12,4.12,,,,,,,,,,,,,,,,,,,,,,114.0,,,, +88,1OVHA,91,LEU,,,,,,,,,,,,,,,,,,7.3,4.47,,2.34,2.34,,,,,,,,,,,,,,,,,,,,,,123.3,,,, +89,1OVHA,92,ASP,,,,,,,,,,,,,,,,,,7.36,4.64,,,,,,,,,,,,,,,,,,,,,,,,,115.7,,,, +90,1OVHA,93,ALA,,,,,,,,,,,,,,,,,,8.72,3.83,1.55,,,,,,,,,,,,,,,,,,,,,,,,120.8,,,, +91,1OVHA,94,VAL,,,,,,,,,,,,,,,,,,7.77,3.18,1.32,,,,,,,,,,,,,,,0.78,,,0.56,,,,,,118.8,,,, +92,1OVHA,95,ARG,,,,,,,,,,,,,,,,,,7.94,3.39,,1.64,1.64,,,,,,,,,,,,,,,,,,,,,,120.1,,,, +93,1OVHA,96,ARG,,,,,,,,,,,,,,,,,,8.77,3.7,,,,,,,,,,,,,,,,,,,,,,,,,119.4,,,, +94,1OVHA,97,CYS,,,,,,,,,,,,,,,,,,7.3,4.08,,,,,,,,,,,,,,,,,,,,,,,,,116.4,,,, +95,1OVHA,98,ALA,,,,,,,,,,,,,,,,,,6.89,3.68,0.41,,,,,,,,,,,,,,,,,,,,,,,,122.2,,,, +96,1OVHA,99,LEU,,,,,,,,,,,,,,,,,,7.41,4.22,,2.29,2.29,,,,,,,,,,,,,,,,,,,,,,119.9,,,, +97,1OVHA,100,ILE,,,,,,,,,,,,,,,,,,8.55,3.42,1.87,,,,,,,,,,,,,,,,,,,,,,,,119.7,,,, +98,1OVHA,101,ASN,,,,,,,,,,,,,,,,,,8.28,4.06,,,,,,,,,,,,,,,,,,,,,,,,,119.9,,,, +99,1OVHA,102,MET,,,,,,,,,,,,,,,,,,7.58,4.36,,2.19,2.19,,,,,,,,,,,,,,,,,,,,,,116.4,,,, +100,1OVHA,103,VAL,,,,,,,,,,,,,,,,,,8.1,3.32,2.22,,,,,,,,,,,,,,,0.9,,,0.9,,,,,,121.3,,,, +101,1OVHA,104,PHE,,,,,,,,,,,,,,,,,,9.26,4.13,,3.24,3.39,7.31,7.31,,,,,,,,,,,,,,,,,,,,125.0,,,, +102,1OVHA,105,GLN,,,,,,,,,,,,,,,,,,8.03,4.42,,2.21,2.21,,,,,,,,,,,,,,,,,,,,,,118.2,,,, +103,1OVHA,106,MET,,,,,,,,,,,,,,,,,,8.65,4.78,,2.15,2.15,,,,,,,,,,,,,,,,,,,,,,114.2,,,, +104,1OVHA,107,GLY,,,,,,,,,,,,,,,,,,8.47,4.23,,,,,,,,,,,,,,,,,,,,,,,,,112.6,,,, +105,1OVHA,108,GLU,,,,,,,,,,,,,,,,,,9.05,3.68,,1.89,2.0,,,,,,,,,,,,,,,,2.24,2.24,,,,,121.2,,,, +106,1OVHA,109,THR,,,,,,,,,,,,,,,,,,8.38,3.84,4.13,,,,,,,,,,,,,,,,,,1.23,,,,,,113.4,,,, +107,1OVHA,110,GLY,,,,,,,,,,,,,,,,,,7.77,3.705,,,,,,,,,,,,,,,,,,,,,,,,,110.4,,,, +108,1OVHA,111,VAL,,,,,,,,,,,,,,,,,,7.66,3.65,1.85,,,,,,,,,,,,,,,0.84,,,0.93,,,,,,122.9,,,, +109,1OVHA,112,ALA,,,,,,,,,,,,,,,,,,8.13,3.88,1.43,,,,,,,,,,,,,,,,,,,,,,,,119.8,,,, +110,1OVHA,113,GLY,,,,,,,,,,,,,,,,,,7.28,3.975,,,,,,,,,,,,,,,,,,,,,,,,,102.8,,,, +111,1OVHA,114,PHE,,,,,,,,,,,,,,,,,,7.99,5.03,,3.13,3.35,7.5,7.5,,,,,7.27,7.27,,,,,,,,,,,7.21,,,125.1,,,, +112,1OVHA,115,THR,,,,,,,,,,,,,,,,,,7.87,3.69,4.07,,,,,,,,,,,,,,,,,,1.27,,,,,,115.6,,,, +113,1OVHA,116,ASN,,,,,,,,,,,,,,,,,,8.76,4.54,,2.71,2.98,,,,,,,,,,,,,,,,,,,,,,120.2,,,, +114,1OVHA,117,SER,,,,,,,,,,,,,,,,,,8.45,4.19,,4.0,4.0,,,,,,,,,,,,,,,,,,,,,,119.7,,,, +115,1OVHA,118,LEU,,,,,,,,,,,,,,,,,,8.59,3.87,,1.91,1.91,,,,,,,,,,,,,,,,,,,,,,121.2,,,, +116,1OVHA,119,ARG,,,,,,,,,,,,,,,,,,7.5,4.08,,1.96,1.96,,,,,,,,,,,,,,,,,,,,,,119.9,,,, +117,1OVHA,120,MET,,,,,,,,,,,,,,,,,,7.72,3.97,,,,,,,,,,,,,,,,,,,,,,,,,117.7,,,, +118,1OVHA,121,LEU,,,,,,,,,,,,,,,,,,8.2,3.87,,,,,,,,,,,,,,,,,,,,,,,,,119.8,,,, +119,1OVHA,122,GLN,,,,,,,,,,,,,,,,,,8.23,3.98,,2.28,2.28,,,,,,,,,,,,,,,,,,,,,,121.9,,,, +120,1OVHA,123,GLN,,,,,,,,,,,,,,,,,,7.33,4.1,,1.74,1.74,,,,,,,,,,,,,,,,,,,,,,114.8,,,, +121,1OVHA,124,LYS,,,,,,,,,,,,,,,,,,7.42,1.4,,,,,,,,,,,,,,,,,,,,,,,,,115.6,,,, +122,1OVHA,125,ARG,,,,,,,,,,,,,,,,,,7.77,4.24,,1.42,1.42,,,,,,,,,,,,,,,,,,,,,,121.2,,,, +123,1OVHA,126,TRP,,,,,,,,,,,,,,,,,,6.76,4.35,,3.27,3.87,7.42,,,,,,10.38,,7.26,,,,,,,,,7.35,,7.58,6.92,119.8,,,132.0, +124,1OVHA,127,ASP,,,,,,,,,,,,,,,,,,8.59,4.43,,2.72,2.72,,,,,,,,,,,,,,,,,,,,,,117.8,,,, +125,1OVHA,128,GLU,,,,,,,,,,,,,,,,,,8.33,3.97,,2.11,2.11,,,,,,,,,,,,,,,,,,,,,,121.8,,,, +126,1OVHA,129,ALA,,,,,,,,,,,,,,,,,,8.66,4.0,1.32,,,,,,,,,,,,,,,,,,,,,,,,123.6,,,, +127,1OVHA,130,ALA,,,,,,,,,,,,,,,,,,8.2,4.07,1.59,,,,,,,,,,,,,,,,,,,,,,,,120.0,,,, +128,1OVHA,131,VAL,,,,,,,,,,,,,,,,,,7.82,3.6,2.13,,,,,,,,,,,,,,,0.92,,,1.09,,,,,,119.3,,,, +129,1OVHA,132,ASN,,,,,,,,,,,,,,,,,,7.74,4.33,,2.77,2.77,,,,,,,,,,,,,,,,,,,,,,119.4,,,, +130,1OVHA,133,LEU,,,,,,,,,,,,,,,,,,9.01,4.2,,2.09,2.09,,,,,,,,,,,,,,,,,,,,,,123.2,,,, +131,1OVHA,134,ALA,,,,,,,,,,,,,,,,,,7.39,3.67,0.9,,,,,,,,,,,,,,,,,,,,,,,,120.6,,,, +132,1OVHA,135,LYS,,,,,,,,,,,,,,,,,,7.18,4.42,,1.84,1.84,,,,,,,,,,,,,,,,,,,,,,119.3,,,, +133,1OVHA,136,SER,,,,,,,,,,,,,,,,,,7.56,4.66,,4.79,4.79,,,,,,,,,,,,,,,,,,,,,,114.4,,,, +134,1OVHA,137,ARG,,,,,,,,,,,,,,,,,,8.96,4.26,,2.02,2.02,,,,,,,,,,,,,,,,,,,,,,124.2,,,, +135,1OVHA,138,TRP,,,,,,,,,,,,,,,,,,8.17,4.55,,3.59,3.68,7.3,,,,,,10.21,,7.78,,,,,,,,,7.16,,7.66,6.95,121.7,,,131.4, +136,1OVHA,139,TYR,,,,,,,,,,,,,,,,,,7.6,,,,,6.71,6.71,,,,,6.63,6.63,,,,,,,,,,,,,,119.0,,,, +137,1OVHA,140,ASN,,,,,,,,,,,,,,,,,,7.27,4.37,,2.84,2.89,,,,,,,,,,,,,,,,,,,,,,112.0,,,, +138,1OVHA,141,GLN,,,,,,,,,,,,,,,,,,8.32,4.22,,2.22,2.37,,,,,,,,,,,,,,,,,,,,,,119.6,,,, +139,1OVHA,142,THR,,,,,,,,,,,,,,,,,,7.62,4.74,4.51,,,,,,,,,,,,,,,,,,1.17,,,,,,107.7,,,, +140,1OVHA,144,ASN,,,,,,,,,,,,,,,,,,8.0,4.31,,2.62,2.62,,,,,,,,,,,,,,,,,,,,,,117.9,,,, +141,1OVHA,145,ARG,,,,,,,,,,,,,,,,,,7.84,3.91,,,,,,,,,,,,,,,,,,,,,,,,,122.0,,,, +142,1OVHA,146,ALA,,,,,,,,,,,,,,,,,,8.07,3.71,0.02,,,,,,,,,,,,,,,,,,,,,,,,120.2,,,, +143,1OVHA,147,LYS,,,,,,,,,,,,,,,,,,8.31,3.96,,1.93,1.93,,,,,,,,,,,,,,,,,,,,,,116.9,,,, +144,1OVHA,148,ARG,,,,,,,,,,,,,,,,,,7.35,3.8,,,,,,,,,,,,,,,,,,,,,,,,,120.6,,,, +145,1OVHA,149,VAL,,,,,,,,,,,,,,,,,,8.59,3.36,2.58,,,,,,,,,,,,,,,1.1,,,1.3,,,,,,126.1,,,, +146,1OVHA,150,ILE,,,,,,,,,,,,,,,,,,9.63,3.9,2.11,,,,,,,,,,,,,,,,,,,,,,,,121.4,,,, +147,1OVHA,151,THR,,,,,,,,,,,,,,,,,,8.67,3.95,4.24,,,,,,,,,,,,,,,,,,1.31,,,,,,118.8,,,, +148,1OVHA,152,THR,,,,,,,,,,,,,,,,,,7.9,3.95,4.31,,,,,,,,,,,,,,,5.54,,,0.56,,,,,,123.3,,,, +149,1OVHA,153,PHE,,,,,,,,,,,,,,,,,,8.27,4.14,,3.33,3.33,6.95,6.95,,,,,7.4,7.4,,,,,,,,,,,6.72,,,121.2,,,, +150,1OVHA,154,ARG,,,,,,,,,,,,,,,,,,9.06,4.1,,2.09,2.09,,,,,,,,,,,,,,,,,,,,,,120.1,,,, +151,1OVHA,155,THR,,,,,,,,,,,,,,,,,,8.19,4.26,,,,,,,,,,,,,,,,,,,,,,,,,105.2,,,, +152,1OVHA,156,GLY,,,,,,,,,,,,,,,,,,8.49,3.415,,,,,,,,,,,,,,,,,,,,,,,,,112.7,,,, +153,1OVHA,157,THR,,,,,,,,,,,,,,,,,,7.61,4.67,4.4,,,,,,,,,,,,,,,,,,1.09,,,,,,109.2,,,, +154,1OVHA,158,TRP,,,,,,,,,,,,,,,,,,8.66,5.11,,2.99,3.79,7.23,,,,,,9.97,,7.27,,,,,,,,,6.93,,7.42,6.38,118.8,,,129.7, +155,1OVHA,159,ASP,,,,,,,,,,,,,,,,,,7.99,4.31,,,,,,,,,,,,,,,,,,,,,,,,,120.8,,,, +156,1OVHA,160,ALA,,,,,,,,,,,,,,,,,,9.12,4.21,1.24,,,,,,,,,,,,,,,,,,,,,,,,120.6,,,, +157,1OVHA,161,TYR,,,,,,,,,,,,,,,,,,8.06,4.28,,2.79,2.79,7.14,7.14,,,,,6.61,6.61,,,,,,,,,,,,,,114.7,,,, +158,1OVHA,162,LYS,,,,,,,,,,,,,,,,,,7.26,4.13,,1.81,1.81,,,,,,,,,,,,,,,,,,,,,,120.5,,,, +159,1OVHA,163,ASN,,,,,,,,,,,,,,,,,,8.6,4.59,,2.82,2.92,,,,,,,,,,,,,,,,,,,,,,117.8,,,, +160,1OVHA,164,LEU,,,,,,,,,,,,,,,,,,7.4,4.21,,1.56,1.65,,,,,,,,,,,,,,,,,,,,,,126.8,,,, diff --git a/train_model/test_targets/1P2OD.csv b/train_model/test_targets/1P2OD.csv index 064ac02..c71c04e 100644 --- a/train_model/test_targets/1P2OD.csv +++ b/train_model/test_targets/1P2OD.csv @@ -1,59 +1,56 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1P2OD,ARG,1,,,,,, -1P2OD,PRO,2,,,,,, -1P2OD,ASP,3,8.49,4.23,,,, -1P2OD,PHE,4,7.57,4.63,,,, -1P2OD,CYS,5,7.37,4.39,,,, -1P2OD,LEU,6,7.5,4.52,,,, -1P2OD,GLU,7,7.5,4.61,,,, -1P2OD,PRO,8,,4.67,,,, -1P2OD,PRO,9,,3.77,,,, -1P2OD,TYR,10,7.64,4.96,,,, -1P2OD,THR,11,8.74,4.55,,,, -1P2OD,GLY,12,7.0,,,,, -1P2OD,PRO,13,,,,,, -1P2OD,CYS,14,,,,,, -1P2OD,VAL,15,8.17,3.98,,,, -1P2OD,ALA,16,,,,,, -1P2OD,ARG,17,7.95,4.33,,,, -1P2OD,ILE,18,8.04,4.24,,,, -1P2OD,ILE,19,8.46,4.35,,,, -1P2OD,ARG,20,8.33,4.72,,,, -1P2OD,TYR,21,9.1,5.71,,,, -1P2OD,PHE,22,9.74,5.3,,,, -1P2OD,TYR,23,10.46,4.32,,,, -1P2OD,ASN,24,7.78,4.65,,,, -1P2OD,ALA,25,8.59,3.81,,,, -1P2OD,LYS,26,7.82,4.11,,,, -1P2OD,ALA,27,6.77,4.35,,,, -1P2OD,GLY,28,8.07,,,,, -1P2OD,LEU,29,6.76,4.73,,,, -1P2OD,CYS,30,8.23,5.58,,,, -1P2OD,GLN,31,8.74,4.87,,,, -1P2OD,THR,32,7.94,5.24,,,, -1P2OD,PHE,33,9.32,4.91,,,, -1P2OD,VAL,34,8.17,3.98,,,, -1P2OD,TYR,35,9.26,4.9,,,, -1P2OD,GLY,36,8.49,,,,, -1P2OD,GLY,37,,,,,, -1P2OD,CYS,38,7.74,4.97,,,, -1P2OD,ARG,39,8.92,3.95,,,, -1P2OD,ALA,40,7.3,4.13,,,, -1P2OD,LYS,41,8.22,4.49,,,, -1P2OD,ARG,42,8.15,3.73,,,, -1P2OD,ASN,43,7.22,5.03,,,, -1P2OD,ASN,44,6.73,4.9,,,, -1P2OD,PHE,45,9.85,5.16,,,, -1P2OD,LYS,46,9.71,4.37,,,, -1P2OD,SER,47,7.46,4.6,,,, -1P2OD,ALA,48,8.03,3.17,,,, -1P2OD,GLU,49,8.48,3.89,,,, -1P2OD,ASP,50,7.72,4.31,,,, -1P2OD,CYS,51,,,,,, -1P2OD,LEU,52,,,,,, -1P2OD,ARG,53,,,,,, -1P2OD,THR,54,7.38,4.1,,,, -1P2OD,CYS,55,8.09,4.63,,,, -1P2OD,GLY,56,7.82,,,,, -1P2OD,GLY,57,7.98,,,,, -1P2OD,ALA,58,7.72,4.09,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1P2OD,3,ASP,,,,,,,,,,,,,,,,,,8.49,4.23,,2.79,2.79,,,,,,,,,,,,,,,,,,,,,,,,,, +1,1P2OD,4,PHE,,,,,,,,,,,,,,,,,,7.57,4.63,,2.99,3.34,7.01,7.01,,,,,7.4,7.4,,,,,,,,,,,7.06,,,,,,, +2,1P2OD,5,CYS,,,,,,,,,,,,,,,,,,7.37,4.39,,2.75,2.91,,,,,,,,,,,,,,,,,,,,,,,,,, +3,1P2OD,6,LEU,,,,,,,,,,,,,,,,,,7.5,4.52,,1.88,1.88,0.88,0.98,,,,,,,,,,1.71,,,,,,,,,,,,,, +4,1P2OD,7,GLU,,,,,,,,,,,,,,,,,,7.5,4.61,,2.18,2.27,,,,,,,,,,,,,,,,2.58,2.58,,,,,,,,, +5,1P2OD,8,PRO,,,,,,,,,,,,,,,,,,,4.67,,1.88,2.45,,3.98,,,3.7,,,,,,,,,,,2.12,2.12,,,,,,,,, +6,1P2OD,9,PRO,,,,,,,,,,,,,,,,,,,3.77,,0.27,0.14,,2.97,,,3.18,,,,,,,,,,,1.3,0.19,,,,,,,,, +7,1P2OD,10,TYR,,,,,,,,,,,,,,,,,,7.64,4.96,,2.95,2.95,7.34,7.34,,,,,7.1,7.1,,,,,,,,,,,,,,,,,, +8,1P2OD,11,THR,,,,,,,,,,,,,,,,,,8.74,4.55,4.07,,,,,,,,,,,,,,,,,,1.4,,,,,,,,,, +9,1P2OD,12,GLY,,,,,,,,,,,,,,,,,,7.0,3.645,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +10,1P2OD,14,CYS,,,,,,,,,,,,,,,,,,8.54,4.56,,2.81,3.48,,,,,,,,,,,,,,,,,,,,,,,,,, +11,1P2OD,15,LYS,,,,,,,,,,,,,,,,,,7.83,4.45,,1.59,2.08,,,,,,,,,,,,,,,,1.31,1.41,,,,,,,,, +12,1P2OD,16,ALA,,,,,,,,,,,,,,,,,,8.17,4.33,1.18,,,,,,,,,,,,,,,,,,,,,,,,,,,, +13,1P2OD,17,ARG,,,,,,,,,,,,,,,,,,7.95,4.33,,1.63,1.63,,,,,,,,,,,,,,,,,,,,,,,,,, +14,1P2OD,18,ILE,,,,,,,,,,,,,,,,,,8.04,4.24,1.9,,,0.73,,,,,,,,,,,,,1.07,1.07,0.97,,,,,,,,,, +15,1P2OD,19,ILE,,,,,,,,,,,,,,,,,,8.46,4.35,1.96,,,0.73,,,,,,,,,,,,,1.46,1.46,0.74,,,,,,,,,, +16,1P2OD,20,ARG,,,,,,,,,,,,,,,,,,8.33,4.72,,0.86,1.83,,3.08,,,3.48,7.37,,,,,,,,,,1.37,1.72,,,,,,,,, +17,1P2OD,21,TYR,,,,,,,,,,,,,,,,,,9.1,5.71,,2.72,2.72,6.74,6.74,,,,,6.79,6.79,,,,,,,,,,,,,,,,,, +18,1P2OD,22,PHE,,,,,,,,,,,,,,,,,,9.74,5.3,,2.85,2.96,7.16,7.27,,,,,6.98,7.07,,,,,,,,,,,7.31,,,,,,, +19,1P2OD,23,TYR,,,,,,,,,,,,,,,,,,10.46,4.32,,2.74,3.49,7.19,7.19,,,,,6.35,6.35,,,,,,,,,,,,,,,,,, +20,1P2OD,24,ASN,,,,,,,,,,,,,,,,,,7.78,4.65,,2.18,2.86,,,6.96,7.79,,,,,,,,,,,,,,,,,,,,,, +21,1P2OD,25,ALA,,,,,,,,,,,,,,,,,,8.59,3.81,1.58,,,,,,,,,,,,,,,,,,,,,,,,,,,, +22,1P2OD,26,LYS,,,,,,,,,,,,,,,,,,7.82,4.11,,1.89,1.89,,,,,,,,,,,,,,,,,,,,,,,,,, +23,1P2OD,27,ALA,,,,,,,,,,,,,,,,,,6.77,4.35,1.2,,,,,,,,,,,,,,,,,,,,,,,,,,,, +24,1P2OD,28,GLY,,,,,,,,,,,,,,,,,,8.07,3.795,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +25,1P2OD,29,LEU,,,,,,,,,,,,,,,,,,6.76,4.73,,1.45,1.69,0.78,0.87,,,,,,,,,,1.44,,,,,,,,,,,,,, +26,1P2OD,30,CYS,,,,,,,,,,,,,,,,,,8.23,5.58,,2.71,3.63,,,,,,,,,,,,,,,,,,,,,,,,,, +27,1P2OD,31,GLN,,,,,,,,,,,,,,,,,,8.74,4.87,,1.77,2.16,,,,,,,,,,7.22,7.3,,,,,1.83,2.02,,,,,,,,, +28,1P2OD,32,THR,,,,,,,,,,,,,,,,,,7.94,5.24,4.04,,,,,,,,,,,,,,,,,,0.62,,,,,,,,,, +29,1P2OD,33,PHE,,,,,,,,,,,,,,,,,,9.32,4.91,,2.98,3.13,7.13,7.13,,,,,7.2,7.2,,,,,,,,,,,7.33,,,,,,, +30,1P2OD,34,VAL,,,,,,,,,,,,,,,,,,8.17,3.98,1.96,,,,,,,,,,,,,,,0.73,,,0.83,,,,,,,,,, +31,1P2OD,35,TYR,,,,,,,,,,,,,,,,,,9.26,4.9,,2.52,2.64,,,,,,,6.83,6.83,,,,,,,,,,,,,,,,,, +32,1P2OD,36,GLY,,,,,,,,,,,,,,,,,,8.49,3.8049999999999997,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +33,1P2OD,37,GLY,,,,,,,,,,,,,,,,,,,3.58,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +34,1P2OD,38,CYS,,,,,,,,,,,,,,,,,,7.74,4.97,,3.15,3.8,,,,,,,,,,,,,,,,,,,,,,,,,, +35,1P2OD,39,ARG,,,,,,,,,,,,,,,,,,8.92,3.95,,2.26,2.26,,,,,,,,,,,,,,,,,,,,,,,,,, +36,1P2OD,40,ALA,,,,,,,,,,,,,,,,,,7.3,4.13,1.23,,,,,,,,,,,,,,,,,,,,,,,,,,,, +37,1P2OD,41,LYS,,,,,,,,,,,,,,,,,,8.22,4.49,,1.67,2.26,,,,,,,,,,,,,,,,1.32,1.49,,,,,,,,, +38,1P2OD,42,ARG,,,,,,,,,,,,,,,,,,8.15,3.73,,0.53,1.18,,2.76,,,2.86,6.8,,,,,,,,,,1.22,1.48,,,,,,,,, +39,1P2OD,43,ASN,,,,,,,,,,,,,,,,,,7.22,5.03,,3.28,3.34,,,7.77,7.97,,,,,,,,,,,,,,,,,,,,,, +40,1P2OD,44,ASN,,,,,,,,,,,,,,,,,,6.73,4.9,,2.54,2.8,,,,,,,,,,,,,,,,,,,,,,,,,, +41,1P2OD,45,PHE,,,,,,,,,,,,,,,,,,9.85,5.16,,2.8,3.41,7.39,7.39,,,,,7.87,7.87,,,,,,,,,,,7.62,,,,,,, +42,1P2OD,46,LYS,,,,,,,,,,,,,,,,,,9.71,4.37,,0.95,2.01,,,,,,,,,,,,,,,,,,,,,,,,,, +43,1P2OD,47,SER,,,,,,,,,,,,,,,,,,7.46,4.6,,3.9,4.16,,,,,,,,,,,,,,,,,,,,,,,,,, +44,1P2OD,48,ALA,,,,,,,,,,,,,,,,,,8.03,3.17,1.05,,,,,,,,,,,,,,,,,,,,,,,,,,,, +45,1P2OD,49,GLU,,,,,,,,,,,,,,,,,,8.48,3.89,,1.77,2.02,,,,,,,,,,,,,,,,2.23,2.36,,,,,,,,, +46,1P2OD,50,ASP,,,,,,,,,,,,,,,,,,7.72,4.31,,2.73,2.73,,,,,,,,,,,,,,,,,,,,,,,,,, +47,1P2OD,51,CYS,,,,,,,,,,,,,,,,,,6.95,1.81,,2.9,3.15,,,,,,,,,,,,,,,,,,,,,,,,,, +48,1P2OD,52,MET,,,,,,,,,,,,,,,,,,8.5,4.12,,2.0,2.06,,,,,,2.16,,,,,,,,,,2.7,2.7,,,,,,,,, +49,1P2OD,53,ARG,,,,,,,,,,,,,,,,,,8.25,4.02,,1.61,1.61,,,,,,,,,,,,,,,,,,,,,,,,,, +50,1P2OD,54,THR,,,,,,,,,,,,,,,,,,7.38,4.1,3.95,,,,,,,,,,,,,,,,,,1.59,,,,,,,,,, +51,1P2OD,55,CYS,,,,,,,,,,,,,,,,,,8.09,4.63,,1.98,2.23,,,,,,,,,,,,,,,,,,,,,,,,,, +52,1P2OD,56,GLY,,,,,,,,,,,,,,,,,,7.82,3.9,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +53,1P2OD,57,GLY,,,,,,,,,,,,,,,,,,7.98,3.94,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +54,1P2OD,58,ALA,,,,,,,,,,,,,,,,,,7.72,4.09,1.32,,,,,,,,,,,,,,,,,,,,,,,,,,,, diff --git a/train_model/test_targets/1P7JA.csv b/train_model/test_targets/1P7JA.csv index de12023..24adef3 100644 --- a/train_model/test_targets/1P7JA.csv +++ b/train_model/test_targets/1P7JA.csv @@ -1,54 +1,45 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1P7JA,ARG,3,,,,,, -1P7JA,PRO,4,,,,,, -1P7JA,ARG,5,,,,,, -1P7JA,THR,6,8.08,4.19,176.0,63.67,70.04,114.17 -1P7JA,ALA,7,,,,,, -1P7JA,PHE,8,,,,,, -1P7JA,SER,9,,,,,, -1P7JA,SER,10,8.24,4.36,176.16,60.43,63.78,115.59 -1P7JA,GLU,11,,,,,, -1P7JA,GLN,12,,,,,, -1P7JA,LEU,13,,,,,, -1P7JA,ALA,14,,,,,, -1P7JA,ARG,15,,,,,, -1P7JA,LEU,16,,,,,, -1P7JA,LYS,17,,,,,, -1P7JA,ARG,18,8.68,4.29,176.52,56.61,31.0,123.11 -1P7JA,GLU,19,8.65,4.28,176.58,56.67,30.72,122.25 -1P7JA,PHE,20,8.54,4.59,175.91,58.42,39.97,121.05 -1P7JA,ASN,21,8.49,4.65,175.6,53.52,39.27,120.4 -1P7JA,GLU,22,8.59,4.16,177.06,57.77,30.31,121.46 -1P7JA,ASN,23,8.56,4.64,176.63,54.45,38.72,118.27 -1P7JA,ARG,24,8.3,4.14,177.25,58.02,,120.65 -1P7JA,TYR,25,8.14,4.51,177.01,59.23,38.59,118.59 -1P7JA,LEU,26,8.1,4.2,178.84,56.34,42.37,121.0 -1P7JA,THR,27,8.08,4.19,176.0,63.67,70.04,114.17 -1P7JA,GLU,28,8.53,4.15,178.58,58.96,29.51,121.72 -1P7JA,ARG,29,8.35,4.12,178.77,58.56,30.33,119.23 -1P7JA,ARG,30,8.1,4.21,178.29,57.89,30.06,119.71 -1P7JA,ARG,31,8.43,3.99,178.55,59.31,30.51,119.78 -1P7JA,GLN,32,8.3,4.13,178.22,58.11,28.84,118.41 -1P7JA,GLN,33,8.2,4.17,178.0,58.12,28.91,120.23 -1P7JA,LEU,34,8.39,4.12,179.07,57.11,42.39,120.37 -1P7JA,SER,35,8.24,4.34,176.72,60.69,63.72,113.51 -1P7JA,SER,36,8.24,4.36,176.16,60.43,63.78,115.59 -1P7JA,GLU,37,8.43,4.22,178.02,58.04,30.15,120.71 -1P7JA,LEU,38,7.88,4.34,178.53,55.64,42.74,117.57 -1P7JA,GLY,39,7.94,,175.01,46.32,,107.81 -1P7JA,LEU,40,7.71,4.43,177.71,55.1,43.2,118.76 -1P7JA,ASN,41,8.65,4.71,175.94,52.45,38.8,118.6 -1P7JA,GLU,42,8.57,3.99,178.55,59.82,29.85,117.89 -1P7JA,ALA,43,8.31,4.17,180.88,55.12,18.58,121.96 -1P7JA,GLN,44,8.46,4.1,,58.06,29.57,117.11 -1P7JA,ILE,45,8.54,3.83,,,, -1P7JA,LYS,46,7.92,4.21,,,, -1P7JA,ILE,47,7.6,3.9,,,, -1P7JA,TRP,48,8.35,4.27,,,, -1P7JA,PHE,49,8.52,4.25,,,, -1P7JA,GLN,50,8.19,4.08,,,, -1P7JA,ASN,51,,,,,, -1P7JA,GLU,52,,,,,, -1P7JA,ARG,53,,,,,, -1P7JA,ALA,54,,4.11,174.17,51.96,19.9, -1P7JA,LYS,55,8.76,4.33,176.91,56.9,33.42,120.46 +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1P7JA,1,ALA,173.808,51.71,19.65,,,,,,,,,,,,,,,,4.111,1.535,,,,,,,,,,,,,,,,,,,,,,,,,,,, +1,1P7JA,2,LYS,176.549,56.648,33.168,,,,,,,,,,,,,,,8.755,4.328,,1.81,1.784,,1.692,,,1.692,,,,,,,,,,,1.452,1.426,,,,,121.409,,,, +2,1P7JA,3,ARG,176.156,56.357,30.744,,,,,,,,,,,,,,,8.678,4.287,,1.758,1.545,,3.175,,,3.175,7.259,,,,,,,,,,1.616,,,,,,124.065,,,, +3,1P7JA,4,GLU,176.221,56.42,30.465,,,,,,,,36.059,,,,,,,8.65,4.283,,1.881,1.986,,,,,,,,,,,,,,,,2.172,2.23,,,,,123.198,,,, +4,1P7JA,5,PHE,175.55,58.162,39.717,,,,,,,,,,,,,,,8.545,4.586,,3.04,3.098,7.238,7.238,,,,,7.305,7.305,,,,,,,,,,,,,,122.005,,,, +5,1P7JA,6,ASN,175.243,53.265,39.013,,,,,,,,,,,,,,,8.491,4.649,,2.785,2.721,,,7.746,7.051,,,,,,,,,,,,,,,,,,121.349,,,, +6,1P7JA,7,GLU,176.696,57.515,30.057,,,,,,,,36.127,,,,,,,8.591,4.157,,2.07,1.999,,,,,,,,,,,,,,,,2.293,2.293,,,,,122.415,,,, +7,1P7JA,8,ASN,176.271,54.193,38.468,,,,,,,,,,,,,,,8.562,4.641,,2.823,2.823,,,7.756,7.067,,,,,,,,,,,,,,,,,,119.225,,,, +8,1P7JA,9,ARG,176.893,57.769,30.228,,,,,,,,26.954,,,,,,,8.304,4.139,,1.718,1.718,,3.098,,,3.098,7.257,,,,,,,,,,1.44,1.44,,,,,121.603,,,, +9,1P7JA,10,TYR,176.65,58.971,38.337,,,,,,,,,,,,,,,8.138,4.51,,3.12,3.001,7.133,7.133,,,,,6.831,6.831,,,,,,,,,,,,,,119.537,,,, +10,1P7JA,11,LEU,178.476,56.084,42.117,,25.135,23.759,,,,,,,,,,,,8.101,4.197,,1.599,1.553,0.9,0.86,,,,,,,,,,,,,,,,,,,,121.949,,,, +11,1P7JA,12,THR,175.644,63.42,69.784,,,,,,,,,,21.941,,,,,8.078,4.187,4.407,,,,,,,,,,,,,,,,,,1.261,,,,,,115.118,,,, +12,1P7JA,13,GLU,178.22,58.709,29.26,,,,,,,,36.018,,,,,,,8.525,4.154,,2.057,2.057,,,,,,,,,,,,,,,,2.329,2.329,,,,,122.669,,,, +13,1P7JA,14,ARG,178.411,58.309,30.072,,,,,,,,,,,,,,,8.35,4.125,,1.809,1.809,,3.157,,,3.157,7.276,,,,,,,,,,1.639,1.581,,,,,120.179,,,, +14,1P7JA,15,ARG,177.933,57.634,29.803,,,,,,,,,,,,,,,8.104,4.209,,1.963,1.909,,3.178,,,3.178,7.383,,,,,,,,,,1.714,1.618,,,,,120.661,,,, +15,1P7JA,16,ARG,178.193,59.054,30.256,,,,,,,,,,,,,,,8.432,3.99,,1.935,1.895,,3.182,,,3.182,7.581,,,,,,,,,,1.713,1.58,,,,,120.734,,,, +16,1P7JA,17,GLN,177.855,57.854,28.585,,,,,,,,33.878,,,,,,,8.303,4.131,,2.149,2.149,,,,,,,,,,7.706,6.926,,,,,2.413,2.51,,,,,119.365,,,, +17,1P7JA,18,GLN,177.636,57.865,28.656,,,,,,,,33.694,,,,,,,8.199,4.169,,2.155,2.155,,,,,,,,,,6.829,7.707,,,,,2.48,2.329,,,,,121.184,,,,112.125 +18,1P7JA,19,LEU,178.712,56.856,42.132,,25.579,22.77,,,,,,,,,,,,8.393,4.116,,1.731,1.39,0.663,0.577,,,,,,,,,,1.589,,,,,,,,,,121.325,,,, +19,1P7JA,20,SER,176.359,60.44,63.463,,,,,,,,,,,,,,,8.242,4.345,,3.955,3.908,,,,,,,,,,,,,,,,,,,,,,114.456,,,, +20,1P7JA,21,SER,175.804,60.178,63.53,,,,,,,,,,,,,,,8.237,4.356,,3.908,3.908,,,,,,,,,,,,,,,,,,,,,,116.54,,,, +21,1P7JA,22,GLU,177.664,57.788,29.894,,,,,,,,36.25,,,,,,,8.433,4.219,,2.05,2.05,,,,,,,,,,,,,,,,2.23,2.371,,,,,121.661,,,, +22,1P7JA,23,LEU,178.171,55.381,42.482,,25.187,22.926,,,,,,,,,,,,7.878,4.343,,1.718,1.502,0.682,0.79,,,,,,,,,,1.594,,,,,,,,,,118.52,,,, +23,1P7JA,24,GLY,174.652,46.068,,,,,,,,,,,,,,,,7.936,3.935,,,,,,,,,,,,,,,,,,,,,,,,,108.765,,,, +24,1P7JA,25,LEU,177.348,54.848,42.945,,25.435,22.456,,,,,,,,,,,,7.706,4.427,,1.491,1.491,0.675,0.731,,,,,,,,,,,,,,,,,,,,119.711,,,, +25,1P7JA,26,ASN,175.576,52.193,38.543,,,,,,,,,,,,,,,8.649,4.713,,2.9,3.146,,,6.996,7.604,,,,,,,,,,,,,,,,,,119.551,,,, +26,1P7JA,27,GLU,178.189,59.564,29.599,,,,,,,,36.247,,,,,,,8.569,3.989,,2.054,2.054,,,,,,,,,,,,,,,,2.316,2.373,,,,,118.844,,,, +27,1P7JA,28,ALA,180.52,54.864,18.328,,,,,,,,,,,,,,,8.311,4.172,1.48,,,,,,,,,,,,,,,,,,,,,,,,122.906,,,, +28,1P7JA,29,GLN,179.034,57.806,29.315,,,,,,,,34.177,,,,,,,8.461,4.1,,2.246,2.021,,,,,,,,,,7.553,6.909,,,,,2.377,2.578,,,,,118.057,,,, +29,1P7JA,30,ILE,177.204,64.362,37.871,,13.346,,,,,,,29.537,17.919,,,,,8.544,3.828,1.934,,,0.734,,,,,,,,,,,,,1.628,0.986,0.99,,,,,,122.907,,,, +30,1P7JA,31,LYS,179.083,59.329,32.489,29.541,,,42.127,,,,,,,,,,,7.924,4.211,,1.924,1.924,,1.709,,,1.709,,,2.96,2.96,,,,,,,1.407,1.613,,,,,120.987,,,, +31,1P7JA,32,ILE,177.348,63.5,38.259,,12.778,,,,,,,28.692,17.477,,,,,7.597,3.901,1.928,,,0.877,,,,,,,,,,,,,1.63,1.255,0.916,,,,,,119.78,,,, +32,1P7JA,33,TRP,178.544,60.581,29.254,,,,,,,,,,,,,,,8.352,4.273,,3.391,3.214,6.932,,,,,,10.164,,7.206,,,,,,,,,7.124,,7.399,6.9,123.287,,,129.424, +33,1P7JA,34,PHE,177.549,60.717,39.398,,,,,,,,,,,,,,,8.519,4.246,,3.229,3.164,7.405,7.405,,,,,7.366,7.366,,,,,,,,,,,7.289,,,118.096,,,, +34,1P7JA,35,GLN,177.51,57.843,28.707,,,,,,,,33.93,,,,,,,8.186,4.082,,2.199,2.151,,,,,,,,,,7.646,7.002,,,,,2.492,2.429,,,,,120.218,,,, +35,1P7JA,36,ASN,176.327,54.308,38.281,,,,,,,,,,,,,,,8.359,4.549,,2.769,2.769,,,7.666,7.017,,,,,,,,,,,,,,,,,,118.53,,,, +36,1P7JA,37,LYS,177.51,57.189,32.282,28.861,,,42.014,,,,24.41,,,,,,,7.96,4.049,,1.688,1.521,,1.415,,,1.415,,,2.707,2.799,,,,,,,1.163,1.163,,,,,120.912,,,, +37,1P7JA,38,ARG,176.654,56.714,30.476,,,,,,,,,,,,,,,8.027,4.175,,1.821,1.736,,3.134,,,3.134,,,,,,,,,,,1.632,1.576,,,,,120.283,,,, +38,1P7JA,39,ALA,177.96,52.869,19.253,,,,,,,,,,,,,,,8.077,4.239,1.405,,,,,,,,,,,,,,,,,,,,,,,,124.017,,,, +39,1P7JA,40,LYS,176.795,56.437,32.791,,,,42.12,,,,,,,,,,,8.203,4.27,,1.834,1.757,,1.668,,,1.668,,,2.986,2.986,,,,,,,1.486,1.486,,,,,120.392,,,, +40,1P7JA,41,ILE,176.264,61.139,38.504,,12.848,,,,,,,27.48,17.422,,,,,8.144,4.104,1.842,,,0.862,,,,,,,,,,,,,1.204,1.503,0.9,,,,,,122.689,,,, +41,1P7JA,42,LYS,176.338,56.386,33.195,,,,,,,,,,,,,,,8.526,4.332,,1.84,1.769,,1.7,,,1.7,,,,,,,,,,,1.46,1.46,,,,,126.972,,,, +42,1P7JA,43,LYS,175.936,56.63,33.177,,,,,,,,,,,,,,,8.595,4.359,,1.79,1.893,,1.694,,,1.694,,,,,,,,,,,1.479,1.479,,,,,125.047,,,, +43,1P7JA,44,SER,,60.104,64.749,,,,,,,,,,,,,,,8.146,4.269,,3.864,3.864,,,,,,,,,,,,,,,,,,,,,,123.555,,,, diff --git a/train_model/test_targets/1PCS_.csv b/train_model/test_targets/1PCS_.csv index 82d9eab..8c7fe0c 100644 --- a/train_model/test_targets/1PCS_.csv +++ b/train_model/test_targets/1PCS_.csv @@ -1,99 +1,99 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1PCS,ALA,-2,,4.02,,,, -1PCS,ASN,-1,8.44,4.82,,,, -1PCS,ALA,1,8.05,4.11,,,, -1PCS,THR,2,8.15,5.21,,,, -1PCS,VAL,3,9.34,4.45,,,, -1PCS,LYS,4,9.07,4.75,,,, -1PCS,MET,5,8.71,4.16,,,, -1PCS,GLY,6,7.63,,,,, -1PCS,SER,7,8.49,4.48,,,, -1PCS,ASP,8,9.37,4.23,,,, -1PCS,SER,9,8.03,4.35,,,, -1PCS,GLY,10,8.04,,,,, -1PCS,ALA,11,7.68,4.48,,,, -1PCS,LEU,12,8.46,4.04,,,, -1PCS,VAL,13,7.36,4.78,,,, -1PCS,PHE,14,8.87,5.08,,,, -1PCS,GLU,15,8.86,4.97,,,, -1PCS,PRO,16,,5.02,,,, -1PCS,SER,17,8.63,4.15,,,, -1PCS,THR,18,7.66,5.24,,,, -1PCS,VAL,19,7.8,4.58,,,, -1PCS,THR,20,8.27,5.55,,,, -1PCS,ILE,21,9.07,4.7,,,, -1PCS,LYS,22,8.48,4.86,,,, -1PCS,ALA,23,8.38,3.66,,,, -1PCS,GLY,24,9.41,,,,, -1PCS,GLU,25,8.04,4.42,,,, -1PCS,GLU,26,7.9,5.38,,,, -1PCS,VAL,27,8.3,4.12,,,, -1PCS,LYS,28,8.11,5.23,,,, -1PCS,TRP,29,9.57,5.63,,,, -1PCS,VAL,30,8.92,4.48,,,, -1PCS,ASN,31,9.31,4.75,,,, -1PCS,ASN,32,8.49,3.99,,,, -1PCS,LYS,33,7.85,4.58,,,, -1PCS,LEU,34,9.19,3.85,,,, -1PCS,SER,35,7.33,4.0,,,, -1PCS,PRO,36,,4.0,,,, -1PCS,HIS,37,6.8,5.81,,,, -1PCS,ASN,38,9.46,4.52,,,, -1PCS,ILE,39,6.73,3.98,,,, -1PCS,VAL,40,8.93,3.85,,,, -1PCS,PHE,41,,,,,, -1PCS,ASP,42,,,,,, -1PCS,ALA,43,8.76,3.95,,,, -1PCS,ASP,44,7.48,4.78,,,, -1PCS,GLY,45,8.81,,,,, -1PCS,VAL,46,,,,,, -1PCS,PRO,47,,,,,, -1PCS,ALA,48,,4.02,,,, -1PCS,ASP,50,8.5,4.42,,,, -1PCS,THR,51,8.21,4.2,,,, -1PCS,ALA,52,8.26,4.1,,,, -1PCS,ALA,53,8.02,4.03,,,, -1PCS,LYS,54,7.72,3.98,,,, -1PCS,LEU,55,7.19,3.69,,,, -1PCS,SER,56,6.97,4.05,,,, -1PCS,HIS,57,9.45,4.32,,,, -1PCS,LYS,58,8.56,3.71,,,, -1PCS,GLY,61,8.27,,,,, -1PCS,LEU,62,,,,,, -1PCS,LEU,63,,,,,, -1PCS,PHE,64,,,,,, -1PCS,ALA,65,,,,,, -1PCS,ALA,66,8.9,4.0,,,, -1PCS,GLY,67,8.81,,,,, -1PCS,GLU,68,7.56,4.11,,,, -1PCS,SER,69,8.24,5.76,,,, -1PCS,PHE,70,8.65,4.93,,,, -1PCS,THR,71,8.69,5.97,,,, -1PCS,SER,72,8.94,5.04,,,, -1PCS,THR,73,8.36,4.56,,,, -1PCS,PHE,74,8.1,4.24,,,, -1PCS,THR,75,8.17,3.98,,,, -1PCS,GLU,76,8.11,5.07,,,, -1PCS,PRO,77,,4.3,,,, -1PCS,GLY,78,8.99,,,,, -1PCS,THR,79,8.02,5.0,,,, -1PCS,TYR,80,9.69,4.97,,,, -1PCS,THR,81,9.31,5.03,,,, -1PCS,TYR,82,8.68,5.15,,,, -1PCS,TYR,83,8.5,5.15,,,, -1PCS,CYS,84,7.6,5.22,,,, -1PCS,GLU,85,9.9,4.28,,,, -1PCS,PRO,86,,5.12,,,, -1PCS,HIS,87,8.24,4.57,,,, -1PCS,ARG,88,8.02,4.08,,,, -1PCS,GLY,89,9.05,,,,, -1PCS,ALA,90,7.45,4.6,,,, -1PCS,GLY,91,8.15,,,,, -1PCS,MET,92,7.19,4.51,,,, -1PCS,VAL,93,7.76,4.95,,,, -1PCS,GLY,94,8.48,,,,, -1PCS,LYS,95,8.67,5.48,,,, -1PCS,VAL,96,9.32,4.57,,,, -1PCS,VAL,97,9.36,4.45,,,, -1PCS,VAL,98,9.19,4.55,,,, -1PCS,GLU,99,9.05,4.32,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1PCS_,1,ALA,,,,,,,,,,,,,,,,,,,4.02,1.5,,,,,,,,,,,,,,,,,,,,,,,,,,,, +1,1PCS_,2,ASN,,,,,,,,,,,,,,,,,,8.44,4.82,,1.2,,,,7.52,6.82,,,,,,,,,,,,,,,,,,,,,, +2,1PCS_,3,ALA,,,,,,,,,,,,,,,,,,8.05,4.11,1.2,,,,,,,,,,,,,,,,,,,,,,,,,,,, +3,1PCS_,4,THR,,,,,,,,,,,,,,,,,,8.15,5.21,3.76,,,,,,,,,,,,,,,,,,0.97,,,,,,,,,, +4,1PCS_,5,VAL,,,,,,,,,,,,,,,,,,9.34,4.45,1.42,,,,,,,,,,,,,,,1.1,,,0.45,,,,,,,,,, +5,1PCS_,6,LYS,,,,,,,,,,,,,,,,,,9.07,4.75,,1.92,,,1.82,,,,,,2.92,,,,,,,,1.62,,,,,,,,,, +6,1PCS_,7,MET,,,,,,,,,,,,,,,,,,8.71,4.16,,1.78,,,,,,,,,,,,,,,,,2.58,,,,,,,,,, +7,1PCS_,8,GLY,,,,,,,,,,,,,,,,,,7.63,4.305,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +8,1PCS_,9,SER,,,,,,,,,,,,,,,,,,8.49,4.48,,4.3,3.65,,,,,,,,,,,,,,,,,,,,,,,,,, +9,1PCS_,10,ASP,,,,,,,,,,,,,,,,,,9.37,4.23,,2.66,2.72,,,,,,,,,,,,,,,,,,,,,,,,,, +10,1PCS_,11,SER,,,,,,,,,,,,,,,,,,8.03,4.35,,4.01,3.82,,,,,,,,,,,,,,,,,,,,,,,,,, +11,1PCS_,12,GLY,,,,,,,,,,,,,,,,,,8.04,3.725,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +12,1PCS_,13,ALA,,,,,,,,,,,,,,,,,,7.68,4.48,1.25,,,,,,,,,,,,,,,,,,,,,,,,,,,, +13,1PCS_,14,LEU,,,,,,,,,,,,,,,,,,8.46,4.04,,1.48,1.6,0.14,0.67,,,,,,,,,,1.08,,,,,,,,,,,,,, +14,1PCS_,15,VAL,,,,,,,,,,,,,,,,,,7.36,4.78,2.18,,,,,,,,,,,,,,,0.8,,,0.58,,,,,,,,,, +15,1PCS_,16,PHE,,,,,,,,,,,,,,,,,,8.87,5.08,,2.42,3.04,6.9,,,,,,6.97,,,,,,,,,,,,7.52,,,,,,, +16,1PCS_,17,GLU,,,,,,,,,,,,,,,,,,8.86,4.97,,1.62,2.02,,,,,,,,,,,,,,,,2.12,,,,,,,,,, +17,1PCS_,18,PRO,,,,,,,,,,,,,,,,,,,5.02,,2.24,2.58,,3.74,,,3.94,,,,,,,,,,,2.02,1.62,,,,,,,,, +18,1PCS_,19,SER,,,,,,,,,,,,,,,,,,8.63,4.15,,4.33,,,,,,,,,,,,,,,,,,,,,,,,,,, +19,1PCS_,20,THR,,,,,,,,,,,,,,,,,,7.66,5.24,3.87,,,,,,,,,,,,,,,,,,1.03,,,,,,,,,, +20,1PCS_,21,VAL,,,,,,,,,,,,,,,,,,7.8,4.58,1.85,,,,,,,,,,,,,,,0.76,,,0.7,,,,,,,,,, +21,1PCS_,22,THR,,,,,,,,,,,,,,,,,,8.27,5.55,3.82,,,,,,,,,,,,,,,,,,1.0,,,,,,,,,, +22,1PCS_,23,ILE,,,,,,,,,,,,,,,,,,9.07,4.7,2.22,,,0.72,,,,,,,,,,,,,1.02,,0.4,,,,,,,,,, +23,1PCS_,24,LYS,,,,,,,,,,,,,,,,,,8.48,4.86,,1.4,1.48,,1.76,,,,,,2.95,,,,,,,,1.6,,,,,,,,,, +24,1PCS_,25,ALA,,,,,,,,,,,,,,,,,,8.38,3.66,1.25,,,,,,,,,,,,,,,,,,,,,,,,,,,, +25,1PCS_,26,GLY,,,,,,,,,,,,,,,,,,9.41,3.795,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +26,1PCS_,27,GLU,,,,,,,,,,,,,,,,,,8.04,4.42,,2.19,,,,,,,,,,,,,,,,,2.7,,,,,,,,,, +27,1PCS_,28,GLU,,,,,,,,,,,,,,,,,,7.9,5.38,,1.66,1.76,,,,,,,,,,,,,,,,2.06,1.99,,,,,,,,, +28,1PCS_,29,VAL,,,,,,,,,,,,,,,,,,8.3,4.12,1.18,,,,,,,,,,,,,,,0.48,,,-0.62,,,,,,,,,, +29,1PCS_,30,LYS,,,,,,,,,,,,,,,,,,8.11,5.23,,1.7,1.5,,,,,,,,2.78,,,,,,,,1.9,,,,,,,,,, +30,1PCS_,31,TRP,,,,,,,,,,,,,,,,,,9.57,5.63,,3.0,3.1,6.65,,,,,,8.99,,7.38,,,,,,,,,6.97,,6.12,7.15,,,,, +31,1PCS_,32,VAL,,,,,,,,,,,,,,,,,,8.92,4.48,1.75,,,,,,,,,,,,,,,0.78,,,,,,,,,,,,, +32,1PCS_,33,ASN,,,,,,,,,,,,,,,,,,9.31,4.75,,3.2,2.46,,,6.78,5.76,,,,,,,,,,,,,,,,,,,,,, +33,1PCS_,34,ASN,,,,,,,,,,,,,,,,,,8.49,3.99,,2.25,,,,,,,,,,,,,,,,,,,,,,,,,,, +34,1PCS_,35,LYS,,,,,,,,,,,,,,,,,,7.85,4.58,,1.55,1.42,,1.74,,,,,,2.98,,,,,,,,1.28,,,,,,,,,, +35,1PCS_,36,LEU,,,,,,,,,,,,,,,,,,9.19,3.85,,1.8,,,,,,,,,,,,,1.62,,,,,,,,,,,,,, +36,1PCS_,37,SER,,,,,,,,,,,,,,,,,,7.33,4.0,,3.93,,,,,,,,,,,,,,,,,,,,,,,,,,, +37,1PCS_,38,PRO,,,,,,,,,,,,,,,,,,,4.0,,1.8,,,2.42,,,2.64,,,,,,,,,,,1.24,1.5,,,,,,,,, +38,1PCS_,39,HIS,,,,,,,,,,,,,,,,,,6.8,5.81,,2.5,3.65,,7.38,,,,,6.38,11.56,,,,,,,,,,,,,,,,,, +39,1PCS_,40,ASN,,,,,,,,,,,,,,,,,,9.46,4.52,,2.64,,,,,,,,,,,,,,,,,,,,,,,,,,, +40,1PCS_,41,ILE,,,,,,,,,,,,,,,,,,6.73,3.98,0.99,,,-0.15,,,,,,,,,,,,,0.5,0.28,-0.68,,,,,,,,,, +41,1PCS_,42,VAL,,,,,,,,,,,,,,,,,,8.93,3.85,1.08,,,,,,,,,,,,,,,0.61,,,0.56,,,,,,,,,, +42,1PCS_,43,PHE,,,,,,,,,,,,,,,,,,8.25,4.38,,3.0,2.82,7.12,,,,,,6.95,,,,,,,,,,,,7.02,,,,,,, +43,1PCS_,44,ALA,,,,,,,,,,,,,,,,,,8.44,4.38,1.39,,,,,,,,,,,,,,,,,,,,,,,,,,,, +44,1PCS_,45,ALA,,,,,,,,,,,,,,,,,,8.61,4.48,1.33,,,,,,,,,,,,,,,,,,,,,,,,,,,, +45,1PCS_,46,ASP,,,,,,,,,,,,,,,,,,7.48,4.78,,2.52,2.68,,,,,,,,,,,,,,,,,,,,,,,,,, +46,1PCS_,47,GLY,,,,,,,,,,,,,,,,,,8.81,3.91,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +47,1PCS_,48,VAL,,,,,,,,,,,,,,,,,,7.19,4.38,2.09,,,,,,,,,,,,,,,0.94,,,0.98,,,,,,,,,, +48,1PCS_,49,ASP,,,,,,,,,,,,,,,,,,8.23,4.53,,2.72,2.91,,,,,,,,,,,,,,,,,,,,,,,,,, +49,1PCS_,50,ALA,,,,,,,,,,,,,,,,,,8.76,3.95,1.46,,,,,,,,,,,,,,,,,,,,,,,,,,,, +50,1PCS_,51,ASP,,,,,,,,,,,,,,,,,,8.5,4.42,,2.72,2.62,,,,,,,,,,,,,,,,,,,,,,,,,, +51,1PCS_,52,THR,,,,,,,,,,,,,,,,,,8.21,4.2,3.7,,,,,,,,,,,,,,,,,,1.16,,,,,,,,,, +52,1PCS_,53,ALA,,,,,,,,,,,,,,,,,,8.26,4.1,1.27,,,,,,,,,,,,,,,,,,,,,,,,,,,, +53,1PCS_,54,ALA,,,,,,,,,,,,,,,,,,8.02,4.03,1.52,,,,,,,,,,,,,,,,,,,,,,,,,,,, +54,1PCS_,55,LYS,,,,,,,,,,,,,,,,,,7.72,3.98,,1.85,,,1.56,,,,,,2.88,,,,,,,,1.46,,,,,,,,,, +55,1PCS_,56,LEU,,,,,,,,,,,,,,,,,,7.19,3.69,,1.36,,-0.02,-0.38,,,,,,,,,,0.9,,,,,,,,,,,,,, +56,1PCS_,57,SER,,,,,,,,,,,,,,,,,,6.97,4.05,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +57,1PCS_,58,HIS,,,,,,,,,,,,,,,,,,9.45,4.32,,2.2,,6.32,,,,,,8.71,,,,,,,,,,,,,,,,,,, +58,1PCS_,59,LYS,,,,,,,,,,,,,,,,,,8.56,3.71,,1.74,1.62,,1.62,,,,,,2.88,,,,,,,,1.32,,,,,,,,,, +59,1PCS_,60,GLY,,,,,,,,,,,,,,,,,,8.27,3.74,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +60,1PCS_,61,LEU,,,,,,,,,,,,,,,,,,7.98,4.04,,1.7,1.74,0.89,0.58,,,,,,,,,,1.6,,,,,,,,,,,,,, +61,1PCS_,62,ALA,,,,,,,,,,,,,,,,,,8.97,4.57,1.18,,,,,,,,,,,,,,,,,,,,,,,,,,,, +62,1PCS_,63,PHE,,,,,,,,,,,,,,,,,,8.56,4.46,,3.06,2.91,7.24,,,,,,7.29,,,,,,,,,,,,7.29,,,,,,, +63,1PCS_,64,ALA,,,,,,,,,,,,,,,,,,8.71,4.52,1.44,,,,,,,,,,,,,,,,,,,,,,,,,,,, +64,1PCS_,65,ALA,,,,,,,,,,,,,,,,,,8.9,4.0,1.42,,,,,,,,,,,,,,,,,,,,,,,,,,,, +65,1PCS_,66,GLY,,,,,,,,,,,,,,,,,,8.81,3.915,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +66,1PCS_,67,GLU,,,,,,,,,,,,,,,,,,7.56,4.11,,2.12,1.94,,,,,,,,,,,,,,,,2.35,2.2,,,,,,,,, +67,1PCS_,68,SER,,,,,,,,,,,,,,,,,,8.24,5.76,,3.7,3.57,,,,,,,,,,,,,,,,,,,,,,,,,, +68,1PCS_,69,PHE,,,,,,,,,,,,,,,,,,8.65,4.93,,2.51,1.8,6.97,,,,,,7.11,,,,,,,,,,,,7.27,,,,,,, +69,1PCS_,70,THR,,,,,,,,,,,,,,,,,,8.69,5.97,3.96,,,,,,,,,,,,,,,,,,1.05,,,,,,,,,, +70,1PCS_,71,SER,,,,,,,,,,,,,,,,,,8.94,5.04,,3.5,3.83,,,,,,,,,,,,,,,,,,,,,,,,,, +71,1PCS_,72,THR,,,,,,,,,,,,,,,,,,8.36,4.56,3.68,,,,,,,,,,,,,,,,,,0.89,,,,,,,,,, +72,1PCS_,73,PHE,,,,,,,,,,,,,,,,,,8.1,4.24,,2.78,2.42,6.32,,,,,,6.51,,,,,,,,,,,,7.1,,,,,,, +73,1PCS_,74,THR,,,,,,,,,,,,,,,,,,8.17,3.98,3.82,,,,,,,,,,,,,,,,,,1.08,,,,,,,,,, +74,1PCS_,75,GLU,,,,,,,,,,,,,,,,,,8.11,5.07,,1.88,2.04,,,,,,,,,,,,,,,,2.3,,,,,,,,,, +75,1PCS_,76,PRO,,,,,,,,,,,,,,,,,,,4.3,,2.15,2.35,,3.78,,,3.82,,,,,,,,,,,1.94,1.92,,,,,,,,, +76,1PCS_,77,GLY,,,,,,,,,,,,,,,,,,8.99,4.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +77,1PCS_,78,THR,,,,,,,,,,,,,,,,,,8.02,5.0,3.89,,,,,,,,,,,,,,,,,,1.1,,,,,,,,,, +78,1PCS_,79,TYR,,,,,,,,,,,,,,,,,,9.69,4.97,,3.32,3.42,7.08,,,,,,6.62,,,,,,,,,,,,,,,,,,, +79,1PCS_,80,THR,,,,,,,,,,,,,,,,,,9.31,5.03,4.2,,,,,,,,,,,,,,,,,,1.23,,,,,,,,,, +80,1PCS_,81,TYR,,,,,,,,,,,,,,,,,,8.68,5.15,,3.08,2.96,6.64,,,,,,6.55,,,,,,,,,,,,,,,,,,, +81,1PCS_,82,TYR,,,,,,,,,,,,,,,,,,8.5,5.15,,3.5,3.7,7.15,,,,,,6.94,,,,,,,,,,,,,,,,,,, +82,1PCS_,83,CYS,,,,,,,,,,,,,,,,,,7.6,5.22,,3.42,2.95,,,,,,,,,,,,,,,,,,,,,,,,,, +83,1PCS_,84,GLU,,,,,,,,,,,,,,,,,,9.9,4.28,,2.32,,,,,,,,,,,,,,,,,2.55,,,,,,,,,, +84,1PCS_,85,PRO,,,,,,,,,,,,,,,,,,,5.12,,1.5,1.64,,3.24,,,,,,,,,,,,,,1.1,,,,,,,,,, +85,1PCS_,86,HIS,,,,,,,,,,,,,,,,,,8.24,4.57,,2.76,,,,,,,,,,,,,,,,,,,,,,,,,,, +86,1PCS_,87,ARG,,,,,,,,,,,,,,,,,,8.02,4.08,,1.56,1.12,,,,,,,,,,,,,,,,,,,,,,,,,, +87,1PCS_,88,GLY,,,,,,,,,,,,,,,,,,9.05,4.12,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +88,1PCS_,89,ALA,,,,,,,,,,,,,,,,,,7.45,4.6,1.6,,,,,,,,,,,,,,,,,,,,,,,,,,,, +89,1PCS_,90,GLY,,,,,,,,,,,,,,,,,,8.15,4.475,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +90,1PCS_,91,MET,,,,,,,,,,,,,,,,,,7.19,4.51,,2.15,2.55,,,,,,,,,,,,,,,,1.53,,,,,,,,,, +91,1PCS_,92,VAL,,,,,,,,,,,,,,,,,,7.76,4.95,2.1,,,,,,,,,,,,,,,0.84,,,0.94,,,,,,,,,, +92,1PCS_,93,GLY,,,,,,,,,,,,,,,,,,8.48,4.65,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +93,1PCS_,94,LYS,,,,,,,,,,,,,,,,,,8.67,5.48,,1.78,,,1.42,,,,,,2.82,,,,,,,,1.38,,,,,,,,,, +94,1PCS_,95,VAL,,,,,,,,,,,,,,,,,,9.32,4.57,1.8,,,,,,,,,,,,,,,0.98,,,-0.21,,,,,,,,,, +95,1PCS_,96,VAL,,,,,,,,,,,,,,,,,,9.36,4.45,2.21,,,,,,,,,,,,,,,0.86,,,,,,,,,,,,, +96,1PCS_,97,VAL,,,,,,,,,,,,,,,,,,9.19,4.55,2.4,,,,,,,,,,,,,,,0.58,,,0.62,,,,,,,,,, +97,1PCS_,98,GLU,,,,,,,,,,,,,,,,,,9.05,4.32,,1.9,1.96,,,,,,,,,,,,,,,,2.1,2.2,,,,,,,,, diff --git a/train_model/test_targets/1PGX_.csv b/train_model/test_targets/1PGX_.csv index f481354..c5084c1 100644 --- a/train_model/test_targets/1PGX_.csv +++ b/train_model/test_targets/1PGX_.csv @@ -1,71 +1,56 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1PGX,GLU,8,7.88,4.3,,,, -1PGX,LEU,9,,,,,, -1PGX,THR,10,,,,,, -1PGX,PRO,11,,,,,, -1PGX,ALA,12,,,,,, -1PGX,VAL,13,,,,,, -1PGX,THR,14,,,,,, -1PGX,THR,15,8.39,4.92,,,, -1PGX,TYR,16,9.15,5.31,,,, -1PGX,LYS,17,9.07,5.22,,,, -1PGX,LEU,18,8.64,4.96,,,, -1PGX,VAL,19,9.14,4.2,,,, -1PGX,ILE,20,8.76,4.1,,,, -1PGX,ASN,21,8.96,5.26,,,, -1PGX,GLY,22,7.87,,,,, -1PGX,LYS,23,9.34,4.07,,,, -1PGX,THR,24,8.71,4.37,,,, -1PGX,LEU,25,7.55,4.42,,,, -1PGX,LYS,26,8.07,5.08,,,, -1PGX,GLY,27,8.29,,,,, -1PGX,GLU,28,8.36,5.61,,,, -1PGX,THR,29,8.8,4.73,,,, -1PGX,THR,30,8.13,5.83,,,, -1PGX,THR,31,9.01,4.65,,,, -1PGX,LYS,32,7.94,5.39,,,, -1PGX,ALA,33,9.07,4.79,,,, -1PGX,VAL,34,8.5,4.13,,,, -1PGX,ASP,35,7.32,4.73,,,, -1PGX,ALA,36,8.32,3.32,,,, -1PGX,GLU,37,8.35,3.86,,,, -1PGX,THR,38,8.33,3.67,,,, -1PGX,ALA,39,7.23,3.21,,,, -1PGX,GLU,40,8.33,2.64,,,, -1PGX,LYS,41,7.19,3.67,,,, -1PGX,ALA,42,7.19,4.1,,,, -1PGX,PHE,43,8.57,4.78,,,, -1PGX,LYS,44,9.0,4.1,,,, -1PGX,GLN,45,7.48,4.03,,,, -1PGX,TYR,46,8.05,4.24,,,, -1PGX,ALA,47,9.2,3.77,,,, -1PGX,ASN,48,8.4,4.46,,,, -1PGX,ASP,49,8.74,4.37,,,, -1PGX,ASN,50,7.36,4.62,,,, -1PGX,GLY,51,7.77,,,,, -1PGX,VAL,52,8.11,4.13,,,, -1PGX,ASP,53,8.61,4.88,,,, -1PGX,GLY,54,7.91,,,,, -1PGX,VAL,55,8.24,4.39,,,, -1PGX,TRP,56,9.27,5.34,,,, -1PGX,THR,57,9.36,4.84,,,, -1PGX,TYR,58,8.55,4.97,,,, -1PGX,ASP,59,7.57,4.58,,,, -1PGX,ASP,60,8.54,4.11,,,, -1PGX,ALA,61,8.29,4.1,,,, -1PGX,THR,62,6.98,4.38,,,, -1PGX,LYS,63,7.84,4.18,,,, -1PGX,THR,64,7.39,5.45,,,, -1PGX,PHE,65,10.36,5.63,,,, -1PGX,THR,66,9.13,5.27,,,, -1PGX,VAL,67,8.27,4.47,,,, -1PGX,THR,68,8.33,4.73,,,, -1PGX,GLU,69,7.88,4.3,,,, -1PGX,MET,70,,,,,, -1PGX,VAL,71,,,,,, -1PGX,THR,72,8.33,4.73,,,, -1PGX,GLU,73,7.88,4.3,,,, -1PGX,VAL,74,,,,,, -1PGX,PRO,75,,,,,, -1PGX,VAL,76,,,,,, -1PGX,ALA,77,,,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1PGX_,2,THR,,,,,,,,,,,,,,,,,,8.39,4.92,3.96,,,,,,,,,,,,,,,,,,1.19,,,,,,,,,, +1,1PGX_,3,TYR,,,,,,,,,,,,,,,,,,9.15,5.31,,2.74,3.39,7.08,7.08,,,,,6.88,6.88,,,,,,,,,,,,,,,,,, +2,1PGX_,4,LYS,,,,,,,,,,,,,,,,,,9.07,5.22,,2.01,1.87,,,,,,,,,,,,,,,,1.45,1.33,,,,,,,,, +3,1PGX_,5,LEU,,,,,,,,,,,,,,,,,,8.64,4.96,,1.16,0.78,0.46,0.5,,,,,,,,,,0.84,,,,,,,,,,,,,, +4,1PGX_,6,VAL,,,,,,,,,,,,,,,,,,9.14,4.2,2.06,,,,,,,,,,,,,,,0.83,,,0.83,,,,,,,,,, +5,1PGX_,7,ILE,,,,,,,,,,,,,,,,,,8.76,4.1,1.55,,,1.31,,,,,,,,,,,,,0.58,0.75,0.7,,,,,,,,,, +6,1PGX_,8,ASN,,,,,,,,,,,,,,,,,,8.96,5.26,,2.52,2.95,,,6.76,7.16,,,,,,,,,,,,,,,,,,,,,, +7,1PGX_,9,GLY,,,,,,,,,,,,,,,,,,7.87,4.234999999999999,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +8,1PGX_,10,LYS,,,,,,,,,,,,,,,,,,9.34,4.07,,1.81,1.81,,,,,,,,,,,,,,,,1.46,1.46,,,,,,,,, +9,1PGX_,11,THR,,,,,,,,,,,,,,,,,,8.71,4.37,4.19,,,,,,,,,,,,,,,,,,1.12,,,,,,,,,, +10,1PGX_,12,LEU,,,,,,,,,,,,,,,,,,7.55,4.42,,1.37,1.37,0.77,0.87,,,,,,,,,,1.34,,,,,,,,,,,,,, +11,1PGX_,13,LYS,,,,,,,,,,,,,,,,,,8.07,5.08,,1.87,1.73,,,,,,,,,,,,,,,,1.44,1.44,,,,,,,,, +12,1PGX_,14,GLY,,,,,,,,,,,,,,,,,,8.29,4.195,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +13,1PGX_,15,GLU,,,,,,,,,,,,,,,,,,8.36,5.61,,1.93,2.03,,,,,,,,,,,,,,,,2.18,2.18,,,,,,,,, +14,1PGX_,16,THR,,,,,,,,,,,,,,,,,,8.8,4.73,3.95,,,,,,,,,,,,,,,,,,0.5,,,,,,,,,, +15,1PGX_,17,THR,,,,,,,,,,,,,,,,,,8.13,5.83,4.29,,,,,,,,,,,,,,,,,,1.2,,,,,,,,,, +16,1PGX_,18,THR,,,,,,,,,,,,,,,,,,9.01,4.65,3.78,,,,,,,,,,,,,,,,,,0.43,,,,,,,,,, +17,1PGX_,19,LYS,,,,,,,,,,,,,,,,,,7.94,5.39,,1.7,1.7,,,,,,,,,,,,,,,,1.45,1.45,,,,,,,,, +18,1PGX_,20,ALA,,,,,,,,,,,,,,,,,,9.07,4.79,1.34,,,,,,,,,,,,,,,,,,,,,,,,,,,, +19,1PGX_,21,VAL,,,,,,,,,,,,,,,,,,8.5,4.13,2.19,,,,,,,,,,,,,,,0.98,,,0.98,,,,,,,,,, +20,1PGX_,22,ASP,,,,,,,,,,,,,,,,,,7.32,4.73,,2.93,3.08,,,,,,,,,,,,,,,,,,,,,,,,,, +21,1PGX_,23,ALA,,,,,,,,,,,,,,,,,,8.32,3.32,1.17,,,,,,,,,,,,,,,,,,,,,,,,,,,, +22,1PGX_,24,GLU,,,,,,,,,,,,,,,,,,8.35,3.86,,1.82,1.98,,,,,,,,,,,,,,,,2.21,2.21,,,,,,,,, +23,1PGX_,25,THR,,,,,,,,,,,,,,,,,,8.33,3.67,3.98,,,,,,,,,,,,,,,,,,1.22,,,,,,,,,, +24,1PGX_,26,ALA,,,,,,,,,,,,,,,,,,7.23,3.21,0.52,,,,,,,,,,,,,,,,,,,,,,,,,,,, +25,1PGX_,27,GLU,,,,,,,,,,,,,,,,,,8.33,2.64,,1.84,1.89,,,,,,,,,,,,,,,,1.59,1.59,,,,,,,,, +26,1PGX_,28,LYS,,,,,,,,,,,,,,,,,,7.19,3.67,,1.74,1.74,,,,,,,,,,,,,,,,1.53,1.53,,,,,,,,, +27,1PGX_,29,ALA,,,,,,,,,,,,,,,,,,7.19,4.1,1.21,,,,,,,,,,,,,,,,,,,,,,,,,,,, +28,1PGX_,30,PHE,,,,,,,,,,,,,,,,,,8.57,4.78,,2.84,3.35,6.57,6.57,,,,,7.07,7.07,,,,,,,,,,,7.19,,,,,,, +29,1PGX_,31,LYS,,,,,,,,,,,,,,,,,,9.0,4.1,,1.62,1.54,,1.08,,,1.61,,,,,,,,,,,0.43,0.77,,,,,,,,, +30,1PGX_,32,GLN,,,,,,,,,,,,,,,,,,7.48,4.03,,2.19,2.19,,,,,,,,,,6.84,7.82,,,,,2.4,2.4,,,,,,,,, +31,1PGX_,33,TYR,,,,,,,,,,,,,,,,,,8.05,4.24,,3.29,3.29,6.96,6.96,,,,,6.69,6.69,,,,,,,,,,,,,,,,,, +32,1PGX_,34,ALA,,,,,,,,,,,,,,,,,,9.2,3.77,1.81,,,,,,,,,,,,,,,,,,,,,,,,,,,, +33,1PGX_,35,ASN,,,,,,,,,,,,,,,,,,8.4,4.46,,2.93,2.93,,,6.92,7.6,,,,,,,,,,,,,,,,,,,,,, +34,1PGX_,36,ASP,,,,,,,,,,,,,,,,,,8.74,4.37,,2.56,2.73,,,,,,,,,,,,,,,,,,,,,,,,,, +35,1PGX_,37,ASN,,,,,,,,,,,,,,,,,,7.36,4.62,,2.07,2.69,,,6.34,6.62,,,,,,,,,,,,,,,,,,,,,, +36,1PGX_,38,GLY,,,,,,,,,,,,,,,,,,7.77,3.91,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +37,1PGX_,39,VAL,,,,,,,,,,,,,,,,,,8.11,4.13,1.76,,,,,,,,,,,,,,,0.65,,,0.77,,,,,,,,,, +38,1PGX_,40,ASP,,,,,,,,,,,,,,,,,,8.61,4.88,,2.59,2.74,,,,,,,,,,,,,,,,,,,,,,,,,, +39,1PGX_,41,GLY,,,,,,,,,,,,,,,,,,7.91,3.95,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +40,1PGX_,42,VAL,,,,,,,,,,,,,,,,,,8.24,4.39,1.96,,,,,,,,,,,,,,,0.98,,,1.03,,,,,,,,,, +41,1PGX_,43,TRP,,,,,,,,,,,,,,,,,,9.27,5.34,,3.3,3.15,7.51,,,,,,10.45,,7.55,,,,,,,,,6.71,,7.27,6.6,,,,, +42,1PGX_,44,THR,,,,,,,,,,,,,,,,,,9.36,4.84,4.26,,,,,,,,,,,,,,,,,,1.16,,,,,,,,,, +43,1PGX_,45,TYR,,,,,,,,,,,,,,,,,,8.55,4.97,,2.49,2.87,5.91,5.91,,,,,6.33,6.33,,,,,,,,,,,,,,,,,, +44,1PGX_,46,ASP,,,,,,,,,,,,,,,,,,7.57,4.58,,2.26,2.59,,,,,,,,,,,,,,,,,,,,,,,,,, +45,1PGX_,47,ASP,,,,,,,,,,,,,,,,,,8.54,4.11,,2.51,2.81,,,,,,,,,,,,,,,,,,,,,,,,,, +46,1PGX_,48,ALA,,,,,,,,,,,,,,,,,,8.29,4.1,1.48,,,,,,,,,,,,,,,,,,,,,,,,,,,, +47,1PGX_,49,THR,,,,,,,,,,,,,,,,,,6.98,4.38,4.38,,,,,,,,,,,,,,,,,,1.06,,,,,,,,,, +48,1PGX_,50,LYS,,,,,,,,,,,,,,,,,,7.84,4.18,,2.22,2.07,,,,,,,,,,,,,,,,1.73,1.73,,,,,,,,, +49,1PGX_,51,THR,,,,,,,,,,,,,,,,,,7.39,5.45,3.74,,,,,,,,,,,,,,,,,,0.97,,,,,,,,,, +50,1PGX_,52,PHE,,,,,,,,,,,,,,,,,,10.36,5.63,,3.2,3.25,7.75,7.75,,,,,7.08,7.08,,,,,,,,,,,6.94,,,,,,, +51,1PGX_,53,THR,,,,,,,,,,,,,,,,,,9.13,5.27,3.79,,,,,,,,,,,,,,,,,,0.95,,,,,,,,,, +52,1PGX_,54,VAL,,,,,,,,,,,,,,,,,,8.27,4.47,-0.29,,,,,,,,,,,,,,,0.37,,,0.34,,,,,,,,,, +53,1PGX_,55,THR,,,,,,,,,,,,,,,,,,8.33,4.73,3.8,,,,,,,,,,,,,,,,,,1.23,,,,,,,,,, +54,1PGX_,56,GLU,,,,,,,,,,,,,,,,,,7.88,4.3,,1.95,2.16,,,,,,,,,,,,,,,,2.31,2.31,,,,,,,,, diff --git a/train_model/test_targets/1PHP_.csv b/train_model/test_targets/1PHP_.csv index c5f280c..3f701d0 100644 --- a/train_model/test_targets/1PHP_.csv +++ b/train_model/test_targets/1PHP_.csv @@ -1,395 +1,364 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1PHP,MET,1,7.89,,172.75,53.395,34.735,118.75 -1PHP,ASN,2,7.88,,173.68,54.76,41.6,123.53 -1PHP,LYS,3,7.88333333333333,,176.93,53.315,33.185,119.115 -1PHP,LYS,4,8.64,,176.53,58.07,35.555,120.63 -1PHP,THR,5,9.34,,177.59,60.4733333333333,74.9533333333333,110.95 -1PHP,ILE,6,7.05666666666667,,174.44,63.83,37.3466666666667,111.433333333333 -1PHP,ARG,7,7.47666666666667,,178.01,57.7333333333333,30.4433333333333,114.656666666667 -1PHP,ASP,8,7.87333333333333,,175.035,55.6566666666667,43.15,115.686666666667 -1PHP,VAL,9,7.07666666666667,,172.96,58.9233333333333,35.0166666666667,113.033333333333 -1PHP,ASP,10,8.14666666666667,,177.455,53.4566666666667,41.2966666666667,120.763333333333 -1PHP,VAL,11,8.15333333333333,,175.845,61.16,31.96,116.426666666667 -1PHP,ARG,12,7.66,,179.045,58.9966666666667,29.13,123.34 -1PHP,GLY,13,8.48,,173.87,46.28,,115.25 -1PHP,LYS,14,7.90666666666667,,176.135,54.9966666666667,33.0566666666667,119.666666666667 -1PHP,ARG,15,9.49,,176.535,55.7833333333333,29.9033333333333,121.526666666667 -1PHP,VAL,16,9.33,,173.29,61.2566666666667,33.51,128.236666666667 -1PHP,PHE,17,8.76333333333333,,173.545,56.79,39.5266666666667,130.356666666667 -1PHP,CYS,18,9.67666666666667,,173.29,56.0366666666667,27.96,131.243333333333 -1PHP,ARG,19,9.03,,173.91,54.3866666666667,32.8066666666667,129.486666666667 -1PHP,VAL,20,8.51333333333333,,175.18,58.725,35.56,119.145 -1PHP,ASP,21,8.99,,175.22,51.91,40.775,120.52 -1PHP,PHE,22,8.23666666666667,,174.55,51.4333333333333,36.6933333333333,121.51 -1PHP,ASN,23,8.28333333333333,,176.67,52.68,36.36,119.48 -1PHP,VAL,24,7.7,,173.35,58.345,30.255,117.545 -1PHP,PRO,25,,,,,, -1PHP,MET,26,7.79333333333333,,176.72,53.14,33.25,117.82 -1PHP,GLU,27,8.73333333333333,,176.46,56.295,,120.93 -1PHP,GLN,28,8.3,,,54.8,28.07,119.73 -1PHP,GLY,29,8.66,,173.14,45.7333333333333,,104.373333333333 -1PHP,ALA,30,7.78666666666667,,176.6,50.0466666666667,20.84,123.15 -1PHP,ILE,31,8.56333333333333,,178.19,62.3266666666667,38.7,121.396666666667 -1PHP,THR,32,8.74333333333333,,175.435,62.8433333333333,68.4933333333333,120.516666666667 -1PHP,ASP,33,6.46333333333333,,175.95,55.2166666666667,43.3633333333333,118.696666666667 -1PHP,ASP,34,8.40333333333333,,177.47,52.9566666666667,40.71,125.133333333333 -1PHP,THR,35,8.48333333333333,,176.795,69.12,68.5766666666667,120.896666666667 -1PHP,ARG,36,9.27333333333333,,179.48,60.7,29.5166666666667,118.2 -1PHP,ILE,37,7,,177.595,64.1266666666667,37.6066666666667,115.573333333333 -1PHP,ARG,38,7.53,,180.395,59.76,29.6966666666667,116.056666666667 -1PHP,ALA,39,8.40333333333333,,178.525,54.44,18.92,120.236666666667 -1PHP,ALA,40,7.22,,177.55,52.67,20.11,117.4 -1PHP,LEU,41,7.52666666666667,,175.86,59.67,38.705,116.455 -1PHP,PRO,42,,,,,, -1PHP,THR,43,7.89333333333333,,175.415,66.4,69.0766666666667,116.673333333333 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+302,1PHP_,329,HIS,179.3,59.35,30.02,,,,,,,,,,,,,,,7.25,,,,,,,,,,,,,,,,,,,,,,,,,,117.65,,,, +303,1PHP_,330,GLY,175.14,46.82,,,,,,,,,,,,,,,,11.4,,,,,,,,,,,,,,,,,,,,,,,,,,113.91,,,, +304,1PHP_,332,LYS,177.06,60.03,31.12,,,,,,,,,,,,,,,8.1,,,,,,,,,,,,,,,,,,,,,,,,,,124.51,,,, +305,1PHP_,333,ALA,180.37,54.28,17.27,,,,,,,,,,,,,,,7.9,,,,,,,,,,,,,,,,,,,,,,,,,,118.19,,,, +306,1PHP_,334,ILE,176.68,61.69,34.61,,,,,,,,,,,,,,,7.0,,,,,,,,,,,,,,,,,,,,,,,,,,117.8,,,, +307,1PHP_,335,ALA,178.97,55.41,17.66,,,,,,,,,,,,,,,7.94,,,,,,,,,,,,,,,,,,,,,,,,,,122.26,,,, +308,1PHP_,336,GLU,178.46,59.37,29.18,,,,,,,,,,,,,,,8.86,,,,,,,,,,,,,,,,,,,,,,,,,,117.7,,,, +309,1PHP_,337,ALA,180.05,54.09,17.46,,,,,,,,,,,,,,,7.46,,,,,,,,,,,,,,,,,,,,,,,,,,120.2,,,, +310,1PHP_,338,LEU,178.83,57.05,41.02,,,,,,,,,,,,,,,7.65,,,,,,,,,,,,,,,,,,,,,,,,,,116.9,,,, +311,1PHP_,339,ALA,179.11,54.18,19.08,,,,,,,,,,,,,,,8.23,,,,,,,,,,,,,,,,,,,,,,,,,,121.63,,,, +312,1PHP_,340,GLU,175.84,55.61,29.5,,,,,,,,,,,,,,,7.54,,,,,,,,,,,,,,,,,,,,,,,,,,114.46,,,, +313,1PHP_,341,ALA,177.2,51.22,15.59,,,,,,,,,,,,,,,7.09,,,,,,,,,,,,,,,,,,,,,,,,,,126.06,,,, +314,1PHP_,342,LEU,178.4,56.84,40.89,,,,,,,,,,,,,,,7.84,,,,,,,,,,,,,,,,,,,,,,,,,,123.62,,,, +315,1PHP_,343,ASP,174.76,53.61,40.82,,,,,,,,,,,,,,,8.42,,,,,,,,,,,,,,,,,,,,,,,,,,118.22,,,, +316,1PHP_,344,THR,172.66,62.09,70.01,,,,,,,,,,,,,,,7.34,,,,,,,,,,,,,,,,,,,,,,,,,,118.08,,,, +317,1PHP_,345,TYR,174.25,57.28,37.91,,,,,,,,,,,,,,,8.33,,,,,,,,,,,,,,,,,,,,,,,,,,132.02,,,, +318,1PHP_,346,SER,172.99,55.64,65.74,,,,,,,,,,,,,,,9.79,,,,,,,,,,,,,,,,,,,,,,,,,,124.45,,,, +319,1PHP_,347,VAL,174.91,60.03,33.19,,,,,,,,,,,,,,,8.68,,,,,,,,,,,,,,,,,,,,,,,,,,123.17,,,, +320,1PHP_,348,ILE,174.87,57.93,39.46,,,,,,,,,,,,,,,8.45,,,,,,,,,,,,,,,,,,,,,,,,,,126.68,,,, +321,1PHP_,349,GLY,173.22,45.06,,,,,,,,,,,,,,,,8.64,,,,,,,,,,,,,,,,,,,,,,,,,,111.35,,,, +322,1PHP_,350,GLY,174.98,43.37,,,,,,,,,,,,,,,,6.5,,,,,,,,,,,,,,,,,,,,,,,,,,109.09,,,, +323,1PHP_,352,ASP,178.31,57.82,40.44,,,,,,,,,,,,,,,10.53,,,,,,,,,,,,,,,,,,,,,,,,,,125.08,,,, +324,1PHP_,353,SER,174.91,63.52,61.6,,,,,,,,,,,,,,,7.66,,,,,,,,,,,,,,,,,,,,,,,,,,115.92,,,, +325,1PHP_,354,ALA,178.87,54.63,16.82,,,,,,,,,,,,,,,7.84,,,,,,,,,,,,,,,,,,,,,,,,,,122.69,,,, +326,1PHP_,355,ALA,180.0,54.28,17.46,,,,,,,,,,,,,,,6.98,,,,,,,,,,,,,,,,,,,,,,,,,,118.07,,,, +327,1PHP_,356,ALA,176.78,54.73,15.2,,,,,,,,,,,,,,,7.16,,,,,,,,,,,,,,,,,,,,,,,,,,120.58,,,, +328,1PHP_,357,VAL,178.22,66.74,30.34,,,,,,,,,,,,,,,6.9,,,,,,,,,,,,,,,,,,,,,,,,,,113.32,,,, +329,1PHP_,358,GLU,180.47,58.29,28.53,,,,,,,,,,,,,,,7.92,,,,,,,,,,,,,,,,,,,,,,,,,,120.05,,,, +330,1PHP_,359,LYS,178.78,58.83,30.86,,,,,,,,,,,,,,,7.99,,,,,,,,,,,,,,,,,,,,,,,,,,124.25,,,, +331,1PHP_,360,PHE,175.98,54.98,38.24,,,,,,,,,,,,,,,7.13,,,,,,,,,,,,,,,,,,,,,,,,,,114.12,,,, +332,1PHP_,361,GLY,176.26,46.46,,,,,,,,,,,,,,,,8.02,,,,,,,,,,,,,,,,,,,,,,,,,,109.65,,,, +333,1PHP_,362,LEU,177.33,53.45,43.87,,,,,,,,,,,,,,,7.42,,,,,,,,,,,,,,,,,,,,,,,,,,116.73,,,, +334,1PHP_,363,ALA,178.93,55.95,17.98,,,,,,,,,,,,,,,8.11,,,,,,,,,,,,,,,,,,,,,,,,,,124.04,,,, +335,1PHP_,364,ASP,176.68,54.62,39.08,,,,,,,,,,,,,,,8.33,,,,,,,,,,,,,,,,,,,,,,,,,,113.24,,,, +336,1PHP_,365,LYS,176.12,54.54,31.89,,,,,,,,,,,,,,,7.33,,,,,,,,,,,,,,,,,,,,,,,,,,117.02,,,, +337,1PHP_,366,MET,176.68,51.75,31.38,,,,,,,,,,,,,,,7.01,,,,,,,,,,,,,,,,,,,,,,,,,,116.32,,,, +338,1PHP_,367,ASP,177.38,58.36,40.24,,,,,,,,,,,,,,,8.41,,,,,,,,,,,,,,,,,,,,,,,,,,124.07,,,, +339,1PHP_,368,HIS,172.85,56.92,33.58,,,,,,,,,,,,,,,8.02,,,,,,,,,,,,,,,,,,,,,,,,,,116.45,,,, +340,1PHP_,369,ILE,175.18,57.94,35.52,,,,,,,,,,,,,,,7.36,,,,,,,,,,,,,,,,,,,,,,,,,,127.69,,,, +341,1PHP_,370,SER,176.36,55.64,63.47,,,,,,,,,,,,,,,9.53,,,,,,,,,,,,,,,,,,,,,,,,,,119.58,,,, +342,1PHP_,371,THR,174.91,63.1,70.27,,,,,,,,,,,,,,,10.27,,,,,,,,,,,,,,,,,,,,,,,,,,119.02,,,, +343,1PHP_,372,GLY,171.26,44.8,,,,,,,,,,,,,,,,9.15,,,,,,,,,,,,,,,,,,,,,,,,,,110.25,,,, +344,1PHP_,373,GLY,174.3,46.8,,,,,,,,,,,,,,,,8.53,,,,,,,,,,,,,,,,,,,,,,,,,,118.34,,,, +345,1PHP_,375,ALA,179.34,55.1,18.63,,,,,,,,,,,,,,,7.62,,,,,,,,,,,,,,,,,,,,,,,,,,120.19,,,, +346,1PHP_,376,SER,176.59,63.22,61.92,,,,,,,,,,,,,,,6.08,,,,,,,,,,,,,,,,,,,,,,,,,,112.05,,,, +347,1PHP_,377,LEU,178.55,57.85,41.21,,,,,,,,,,,,,,,7.93,,,,,,,,,,,,,,,,,,,,,,,,,,121.02,,,, +348,1PHP_,378,GLU,179.02,59.82,27.95,,,,,,,,,,,,,,,7.51,,,,,,,,,,,,,,,,,,,,,,,,,,117.18,,,, +349,1PHP_,379,PHE,180.28,61.23,38.82,,,,,,,,,,,,,,,8.18,,,,,,,,,,,,,,,,,,,,,,,,,,120.68,,,, +350,1PHP_,380,MET,176.63,58.15,32.99,,,,,,,,,,,,,,,8.57,,,,,,,,,,,,,,,,,,,,,,,,,,121.28,,,, +351,1PHP_,381,GLU,,58.6,30.86,,,,,,,,,,,,,,,7.87,,,,,,,,,,,,,,,,,,,,,,,,,,117.46,,,, +352,1PHP_,383,LYS,176.16,55.53,32.67,,,,,,,,,,,,,,,6.9,,,,,,,,,,,,,,,,,,,,,,,,,,119.76,,,, +353,1PHP_,384,GLN,175.89,54.22,27.49,,,,,,,,,,,,,,,8.21,,,,,,,,,,,,,,,,,,,,,,,,,,120.07,,,, +354,1PHP_,385,LEU,,52.31,39.47,,,,,,,,,,,,,,,8.74,,,,,,,,,,,,,,,,,,,,,,,,,,127.43,,,, +355,1PHP_,387,GLY,173.83,45.48,,,,,,,,,,,,,,,,8.59,,,,,,,,,,,,,,,,,,,,,,,,,,100.95,,,, +356,1PHP_,388,VAL,178.18,64.2,31.96,,,,,,,,,,,,,,,7.27,,,,,,,,,,,,,,,,,,,,,,,,,,117.25,,,, +357,1PHP_,389,VAL,176.63,64.96,31.31,,,,,,,,,,,,,,,7.95,,,,,,,,,,,,,,,,,,,,,,,,,,117.21,,,, +358,1PHP_,390,ALA,176.96,52.52,18.44,,,,,,,,,,,,,,,6.88,,,,,,,,,,,,,,,,,,,,,,,,,,117.1,,,, +359,1PHP_,391,LEU,177.43,53.62,41.08,,,,,,,,,,,,,,,7.16,,,,,,,,,,,,,,,,,,,,,,,,,,114.62,,,, +360,1PHP_,392,GLU,176.78,57.38,30.66,,,,,,,,,,,,,,,8.49,,,,,,,,,,,,,,,,,,,,,,,,,,122.19,,,, +361,1PHP_,393,ASP,176.26,54.71,41.34,,,,,,,,,,,,,,,8.34,,,,,,,,,,,,,,,,,,,,,,,,,,123.33,,,, +362,1PHP_,394,LYS,181.49,58.59,32.67,,,,,,,,,,,,,,,7.91,,,,,,,,,,,,,,,,,,,,,,,,,,126.26,,,, diff --git a/train_model/test_targets/1PHT_.csv b/train_model/test_targets/1PHT_.csv index 5f6ebe9..22f4183 100644 --- a/train_model/test_targets/1PHT_.csv +++ b/train_model/test_targets/1PHT_.csv @@ -1,84 +1,76 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1PHT,ALA,3,,,176.47,51.62,22.73,127.17 -1PHT,GLU,4,,,176.32,54.84,,120.31 -1PHT,GLY,5,,,171.99,47.57,,109.77 -1PHT,TYR,6,,,,57.12,,111.79 -1PHT,GLN,7,,,,53.51,, -1PHT,TYR,8,,,,55.52,,111.04 -1PHT,ARG,9,,,,55.64,34.32, -1PHT,ALA,10,,,175.53,51.53,22.8,126.51 -1PHT,LEU,11,,,174.02,55.48,46.81,125.3 -1PHT,TYR,12,,,,58.23,,127.68 -1PHT,ASP,13,,,173.4,52.34,42.12, -1PHT,TYR,14,,,,58.04,,126.44 -1PHT,LYS,15,,,174.5,56.05,37.36,129.44 -1PHT,LYS,16,,,,56.09,37.0,124.74 -1PHT,GLU,17,,,,,, -1PHT,ARG,18,,,,,, -1PHT,GLU,19,,,,,, -1PHT,GLU,20,,,,,, -1PHT,ASP,21,,,,,, -1PHT,ILE,22,,,,,, -1PHT,ASP,23,,,174.8,53.34,42.85, -1PHT,LEU,24,,,176.86,,46.13, -1PHT,HIS,25,,,,56.74,,122.44 -1PHT,LEU,26,,,175.58,54.9,45.95,123.83 -1PHT,GLY,27,,,174.6,45.21,,107.35 -1PHT,ASP,28,,,173.9,53.16,41.25,125.64 -1PHT,ILE,29,,,174.9,62.22,42.1,124.84 -1PHT,LEU,30,,,176.78,55.14,46.58,121.94 -1PHT,THR,31,,,173.0,62.84,71.67,124.21 -1PHT,VAL,32,,,173.17,62.35,35.58,127.01 -1PHT,ASN,33,,,173.8,52.83,41.24,121.64 -1PHT,LYS,34,,,,54.84,,121.64 -1PHT,GLY,35,,,,44.92,,107.61 -1PHT,SER,36,,,174.86,57.02,67.53,111.44 -1PHT,LEU,37,,,176.19,56.61,44.53,110.85 -1PHT,VAL,38,,,175.49,63.02,35.04,120.12 -1PHT,ALA,39,,,174.35,51.11,24.24,124.21 -1PHT,LEU,40,,,176.61,58.18,44.45,128.14 -1PHT,GLY,41,,,174.61,45.17,,106.06 -1PHT,PHE,42,,,,54.41,41.38,120.33 -1PHT,SER,43,,,177.06,59.97,62.47,110.58 -1PHT,ASP,44,,,173.33,52.24,39.77,116.78 -1PHT,GLY,45,,,171.33,46.63,,105.58 -1PHT,GLN,46,,,175.65,57.73,28.63,126.33 -1PHT,GLU,47,,,176.38,53.58,35.64,114.13 -1PHT,ALA,48,,,,,, -1PHT,ARG,49,,,,,, -1PHT,PRO,50,,,,65.43,32.52,136.48 -1PHT,GLU,51,,,175.19,55.05,33.44,120.71 -1PHT,GLU,52,,,174.97,55.85,33.37,119.06 -1PHT,ILE,53,,,177.02,59.76,42.87,122.09 -1PHT,GLY,54,,,171.45,50.19,,114.2 -1PHT,TRP,55,,,,56.53,40.87,122.76 -1PHT,LEU,56,,,176.08,55.06,45.41,132.44 -1PHT,ASN,57,,,173.23,53.27,39.69,109.5 -1PHT,GLY,58,,,169.81,46.13,,109.22 -1PHT,TYR,59,,,,56.58,38.3,109.65 -1PHT,ASN,60,,,,53.22,41.54,128.14 -1PHT,GLU,61,,,,55.13,, -1PHT,THR,62,,,175.29,61.55,72.11,123.39 -1PHT,THR,63,,,176.14,62.84,71.35,123.14 -1PHT,GLY,64,,,171.55,45.93,,109.16 -1PHT,GLU,65,,,175.8,56.12,, -1PHT,ARG,66,,,175.95,58.9,34.24,113.48 -1PHT,GLY,67,,,175.79,49.79,,110.14 -1PHT,ASP,68,,,174.7,53.21,, -1PHT,PHE,69,,,,55.82,41.25,122.39 -1PHT,PRO,70,,,178.62,63.27,32.24,137.76 -1PHT,GLY,71,,,171.66,49.51,,114.16 -1PHT,THR,72,,,,61.74,74.31,122.34 -1PHT,TYR,73,,,,58.09,40.58,126.49 -1PHT,VAL,74,,,174.57,61.99,37.22,115.4 -1PHT,GLU,75,,,,54.95,, -1PHT,TYR,76,,,,55.64,,112.34 -1PHT,ILE,77,,,176.3,,, -1PHT,GLY,78,,,,49.95,,114.34 -1PHT,ARG,79,,,,,, -1PHT,LYS,80,,,,,, -1PHT,LYS,81,,,,56.09,37.0,124.74 -1PHT,ILE,82,,,,,, -1PHT,SER,83,,,,,, -1PHT,PRO,84,,,,65.43,32.52,136.48 -1PHT,PRO,85,,,,65.43,32.52,136.48 +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1PHT_,1,GLY,170.696,44.255,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,32.213,,,, +1,1PHT_,2,SER,170.943,59.24,67.429,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,121.95,,,, +2,1PHT_,3,MET,175.041,55.07,39.633,,,,19.66,,,,33.262,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,120.485,,,, +3,1PHT_,4,SER,173.237,57.404,65.744,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,124.784,,,, +4,1PHT_,5,ALA,176.475,51.42,22.731,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,128.635,,,, +5,1PHT_,6,GLU,176.317,54.631,,178.893,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,121.772,,,, +6,1PHT_,7,GLY,171.99,47.365,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,111.237,,,, +7,1PHT_,8,TYR,,56.911,,,,,,,,,131.1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,113.25,,,, +8,1PHT_,9,GLN,,53.31,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +9,1PHT_,10,TYR,,55.32,,,,,,,,,128.2,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,112.5,,,, +10,1PHT_,11,ARG,,55.434,34.32,44.95,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +11,1PHT_,12,ALA,175.533,51.323,22.795,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,127.974,,,, +12,1PHT_,13,LEU,174.02,55.278,46.812,,27.157,26.159,,,,,29.472,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,126.761,,,, +13,1PHT_,14,TYR,,58.027,,,,,,,,,131.312,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,129.139,,,, +14,1PHT_,15,ASP,173.4,52.14,42.12,,,,,,,,178.3,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +15,1PHT_,16,TYR,,57.84,,,,,,,,,129.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,127.9,,,, +16,1PHT_,17,LYS,174.5,55.85,37.36,30.58,,,43.01,,,,26.32,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,130.9,,,, +17,1PHT_,18,LYS,,55.89,37.0,30.84,,,43.47,,,,26.71,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,126.2,,,, +18,1PHT_,25,ASP,174.8,53.14,42.85,,,,,,,,177.6,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +19,1PHT_,26,LEU,176.864,,46.128,,,,,,,,29.658,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +20,1PHT_,27,HIS,,56.537,,,,,,,,,131.932,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,123.9,,,, +21,1PHT_,28,LEU,175.579,54.691,45.95,,,,,,,,30.54,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,125.296,,,, +22,1PHT_,29,GLY,174.603,45.003,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,108.814,,,, +23,1PHT_,30,ASP,173.9,52.96,41.25,,,,,,,,177.4,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,127.1,,,, +24,1PHT_,31,ILE,174.9,62.02,42.1,,14.08,,,,,,,28.65,19.041,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,126.3,,,, +25,1PHT_,32,LEU,176.783,54.936,46.576,,,,,,,,29.239,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,123.406,,,, +26,1PHT_,33,THR,173.0,62.639,71.668,,,,,,,,,,24.369,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,125.674,,,, +27,1PHT_,34,VAL,173.171,62.147,35.579,,,,,,,,,21.783,21.064,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,128.472,,,, +28,1PHT_,35,ASN,173.8,52.628,41.24,,,,,,,,175.5,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,123.1,,,, +29,1PHT_,36,LYS,,54.632,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,123.1,,,, +30,1PHT_,37,GLY,,44.719,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,109.074,,,, +31,1PHT_,38,SER,174.858,56.813,67.526,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,112.907,,,, +32,1PHT_,39,LEU,176.186,56.405,44.533,,30.414,28.715,,,,,25.249,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,112.311,,,, +33,1PHT_,40,VAL,175.485,62.815,35.041,,,,,,,,,22.763,21.324,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,121.583,,,, +34,1PHT_,41,ALA,174.349,50.903,24.242,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,125.676,,,, +35,1PHT_,42,LEU,176.612,57.974,44.447,,28.237,24.886,,,,,32.332,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,129.598,,,, +36,1PHT_,43,GLY,174.612,44.967,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,107.519,,,, +37,1PHT_,44,PHE,,54.207,41.38,,,,,,,,139.745,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,121.792,,,, +38,1PHT_,45,SER,177.056,59.769,62.47,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,112.039,,,, +39,1PHT_,46,ASP,173.33,52.034,39.775,,,,,,,,179.697,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,118.246,,,, +40,1PHT_,47,GLY,171.331,46.427,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,107.046,,,, +41,1PHT_,48,GLN,175.65,57.53,28.627,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,127.796,,,, +42,1PHT_,49,GLU,176.38,53.371,35.636,179.786,,,,,,,32.983,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,115.59,,,, +43,1PHT_,50,ALA,176.796,51.476,26.099,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,119.404,,,, +44,1PHT_,51,LYS,171.781,54.605,38.697,31.148,,,43.215,,,,26.473,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,123.088,,,, +45,1PHT_,52,PRO,176.761,61.826,34.287,48.787,,,,,,,28.785,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,137.208,,,, +46,1PHT_,53,GLU,175.189,54.849,33.442,179.653,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,122.177,,,, +47,1PHT_,54,GLU,174.975,55.642,33.369,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,120.521,,,, +48,1PHT_,55,ILE,177.02,59.558,42.874,,14.147,,,,,,,28.356,18.279,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,123.553,,,, +49,1PHT_,56,GLY,171.45,49.987,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,115.66,,,, +50,1PHT_,57,TRP,,56.323,40.866,,,,,,,,111.568,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,124.218,,,, +51,1PHT_,58,LEU,176.077,54.852,45.41,,27.783,24.368,,,,,30.875,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,133.9,,,, +52,1PHT_,59,ASN,173.229,53.061,39.686,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,110.963,,,, +53,1PHT_,60,GLY,169.815,45.923,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,110.682,,,, +54,1PHT_,61,TYR,,56.372,38.297,,,,,,,,129.925,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,111.112,,,, +55,1PHT_,62,ASN,,53.02,41.54,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,129.6,,,, +56,1PHT_,63,GLU,,54.922,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +57,1PHT_,64,THR,175.295,61.349,72.115,,,,,,,,,,22.648,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,124.848,,,, +58,1PHT_,65,THR,176.136,62.637,71.354,,,,,,,,,,22.742,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,124.6,,,, +59,1PHT_,66,GLY,171.55,45.726,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,110.623,,,, +60,1PHT_,67,GLU,175.8,55.92,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +61,1PHT_,68,ARG,175.95,58.691,34.244,40.849,,,,,,,28.753,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,114.938,,,, +62,1PHT_,69,GLY,175.792,49.59,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,111.607,,,, +63,1PHT_,70,ASP,174.7,53.009,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +64,1PHT_,71,PHE,,55.62,41.248,,,,,,,,140.676,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,123.852,,,, +65,1PHT_,72,PRO,178.623,63.065,32.239,49.045,,,,,,,28.393,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,139.223,,,, +66,1PHT_,73,GLY,171.656,49.303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,115.621,,,, +67,1PHT_,74,THR,,61.54,74.315,,,,,,,,,,27.411,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,123.8,,,, +68,1PHT_,75,TYR,,57.886,40.578,,,,,,,,129.665,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,127.952,,,, +69,1PHT_,76,VAL,174.57,61.79,37.215,,,,,,,,,25.115,20.854,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,116.863,,,, +70,1PHT_,77,GLU,,54.75,,178.9,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +71,1PHT_,78,TYR,,55.44,,,,,,,,,129.2,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,113.8,,,, +72,1PHT_,79,ILE,176.3,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +73,1PHT_,80,GLY,,49.75,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,115.8,,,, +74,1PHT_,86,PRO,,65.224,32.52,49.407,,,,,,,27.62,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,137.946,,,, diff --git a/train_model/test_targets/1POH_.csv b/train_model/test_targets/1POH_.csv index 5b9e487..752db4e 100644 --- a/train_model/test_targets/1POH_.csv +++ b/train_model/test_targets/1POH_.csv @@ -1,86 +1,86 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1POH,MET,1,,4.6,,,, -1POH,PHE,2,8.99,4.85,,,, -1POH,GLN,3,7.72,5.75,,,, -1POH,GLN,4,8.57,4.42,,,, -1POH,GLU,5,8.33,5.45,,,, -1POH,VAL,6,9.27,4.56,,,, -1POH,THR,7,8.23,4.9,,,, -1POH,ILE,8,8.73,3.97,,,, -1POH,THR,9,8.64,4.55,,,, -1POH,ALA,10,7.51,4.57,,,, -1POH,PRO,11,,5.75,,,, -1POH,ASN,12,9.16,4.42,,,, -1POH,GLY,13,8.64,,,,, -1POH,LEU,14,7.95,4.67,,,, -1POH,HIS,15,9.14,4.72,,,, -1POH,THR,16,8.12,3.76,,,, -1POH,ARG,17,8.53,4.36,,,, -1POH,PRO,18,,4.06,,,, -1POH,ALA,19,7.79,4.32,,,, -1POH,ALA,20,8.36,4.08,,,, -1POH,GLN,21,7.64,4.11,,,, -1POH,PHE,22,8.53,3.92,,,, -1POH,VAL,23,8.38,4.18,,,, -1POH,LYS,24,7.74,3.88,,,, -1POH,GLU,25,8.13,3.99,,,, -1POH,ALA,26,8.83,3.98,,,, -1POH,LYS,27,8.02,3.91,,,, -1POH,GLY,28,7.56,,,,, -1POH,PHE,29,9.17,4.73,,,, -1POH,THR,30,10.99,4.18,,,, -1POH,SER,31,9.82,4.42,,,, -1POH,GLU,32,7.88,4.47,,,, -1POH,ILE,33,9.06,5.14,,,, -1POH,THR,34,9.73,4.97,,,, -1POH,VAL,35,9.29,4.9,,,, -1POH,THR,36,8.95,5.5,,,, -1POH,SER,37,9.11,4.77,,,, -1POH,ASN,38,8.8,4.93,,,, -1POH,GLY,39,8.05,,,,, -1POH,LYS,40,8.11,4.51,,,, -1POH,SER,41,8.42,5.85,,,, -1POH,ALA,42,9.16,4.59,,,, -1POH,SER,43,8.17,4.87,,,, -1POH,ALA,44,8.42,4.23,,,, -1POH,LYS,45,7.68,4.12,,,, -1POH,SER,46,7.74,3.28,,,, -1POH,LEU,47,7.49,3.88,,,, -1POH,PHE,48,8.3,4.37,,,, -1POH,LYS,49,7.68,4.34,,,, -1POH,LEU,50,8.62,3.77,,,, -1POH,GLN,51,7.92,4.16,,,, -1POH,THR,52,7.55,4.28,,,, -1POH,LEU,53,8.85,3.66,,,, -1POH,GLY,54,9.3,,,,, -1POH,LEU,55,7.88,4.07,,,, -1POH,THR,56,7.22,4.87,,,, -1POH,GLN,57,7.86,4.3,,,, -1POH,GLY,58,8.28,,,,, -1POH,THR,59,8.43,4.34,,,, -1POH,VAL,60,8.6,4.49,,,, -1POH,VAL,61,9.21,5.01,,,, -1POH,THR,62,8.88,4.88,,,, -1POH,ILE,63,9.02,4.05,,,, -1POH,SER,64,9.1,5.63,,,, -1POH,ALA,65,9.18,5.69,,,, -1POH,GLU,66,8.33,5.39,,,, -1POH,GLY,67,10.17,,,,, -1POH,GLU,68,7.31,4.28,,,, -1POH,ASP,69,7.26,4.96,,,, -1POH,GLU,70,6.9,3.81,,,, -1POH,GLN,71,9.04,4.89,,,, -1POH,LYS,72,7.45,4.28,,,, -1POH,ALA,73,8.37,3.85,,,, -1POH,VAL,74,7.25,3.27,,,, -1POH,GLU,75,8.26,3.85,,,, -1POH,HIS,76,8.24,4.24,,,, -1POH,LEU,77,8.0,4.06,,,, -1POH,VAL,78,8.96,3.6,,,, -1POH,LYS,79,7.25,4.03,,,, -1POH,LEU,80,7.79,4.44,,,, -1POH,MET,81,8.1,4.08,,,, -1POH,ALA,82,7.76,4.07,,,, -1POH,GLU,83,7.25,4.28,,,, -1POH,LEU,84,8.31,1.95,,,, -1POH,GLU,85,8.05,4.51,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1POH_,1,MET,,,,,,,,,,,,,,,,,,,4.6,,2.09,2.09,,,,,,,,,,,,,,,,,,,,,,,,,, +1,1POH_,2,PHE,,,,,,,,,,,,,,,,,,8.99,4.85,,3.17,2.62,,,,,,,,,,,,,,,,,,,,,,,,,, +2,1POH_,3,GLN,,,,,,,,,,,,,,,,,,7.72,5.75,,1.86,1.71,,,,,,,,,,,,,,,,,,,,,,,,,, +3,1POH_,4,GLN,,,,,,,,,,,,,,,,,,8.57,4.42,,1.84,1.84,,,,,,,,,,,,,,,,,,,,,,,,,, +4,1POH_,5,GLU,,,,,,,,,,,,,,,,,,8.33,5.45,,1.83,1.83,,,,,,,,,,,,,,,,,,,,,,,,,, +5,1POH_,6,VAL,,,,,,,,,,,,,,,,,,9.27,4.56,2.12,,,,,,,,,,,,,,,,,,,,,,,,,,,, +6,1POH_,7,THR,,,,,,,,,,,,,,,,,,8.23,4.9,3.84,,,,,,,,,,,,,,,,,,,,,,,,,,,, +7,1POH_,8,ILE,,,,,,,,,,,,,,,,,,8.73,3.97,2.1,,,,,,,,,,,,,,,,,,,,,,,,,,,, +8,1POH_,9,THR,,,,,,,,,,,,,,,,,,8.64,4.55,4.41,,,,,,,,,,,,,,,,,,,,,,,,,,,, +9,1POH_,10,ALA,,,,,,,,,,,,,,,,,,7.51,4.57,1.34,,,,,,,,,,,,,,,,,,,,,,,,,,,, +10,1POH_,11,PRO,,,,,,,,,,,,,,,,,,,5.75,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +11,1POH_,12,ASN,,,,,,,,,,,,,,,,,,9.16,4.42,,3.2,3.5,,,,,,,,,,,,,,,,,,,,,,,,,, +12,1POH_,13,GLY,,,,,,,,,,,,,,,,,,8.64,3.88,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +13,1POH_,14,LEU,,,,,,,,,,,,,,,,,,7.95,4.67,,1.85,1.85,,,,,,,,,,,,,,,,,,,,,,,,,, +14,1POH_,15,HIS,,,,,,,,,,,,,,,,,,9.14,4.72,,3.18,3.47,,,,,,,,,,,,,,,,,,,,,,,,,, +15,1POH_,16,THR,,,,,,,,,,,,,,,,,,8.12,3.76,4.22,,,,,,,,,,,,,,,,,,,,,,,,,,,, +16,1POH_,17,ARG,,,,,,,,,,,,,,,,,,8.53,4.36,,1.95,2.0,,,,,,,,,,,,,,,,,,,,,,,,,, +17,1POH_,18,PRO,,,,,,,,,,,,,,,,,,,4.06,,2.46,2.32,,,,,,,,,,,,,,,,,,,,,,,,,, +18,1POH_,19,ALA,,,,,,,,,,,,,,,,,,7.79,4.32,1.56,,,,,,,,,,,,,,,,,,,,,,,,,,,, +19,1POH_,20,ALA,,,,,,,,,,,,,,,,,,8.36,4.08,1.57,,,,,,,,,,,,,,,,,,,,,,,,,,,, +20,1POH_,21,GLN,,,,,,,,,,,,,,,,,,7.64,4.11,,2.26,2.26,,,,,,,,,,,,,,,,,,,,,,,,,, +21,1POH_,22,PHE,,,,,,,,,,,,,,,,,,8.53,3.92,,3.58,3.01,,,,,,,,,,,,,,,,,,,,,,,,,, +22,1POH_,23,VAL,,,,,,,,,,,,,,,,,,8.38,4.18,2.09,,,,,,,,,,,,,,,,,,,,,,,,,,,, +23,1POH_,24,LYS,,,,,,,,,,,,,,,,,,7.74,3.88,,2.11,2.11,,,,,,,,,,,,,,,,,,,,,,,,,, +24,1POH_,25,GLU,,,,,,,,,,,,,,,,,,8.13,3.99,,1.99,1.99,,,,,,,,,,,,,,,,,,,,,,,,,, +25,1POH_,26,ALA,,,,,,,,,,,,,,,,,,8.83,3.98,1.22,,,,,,,,,,,,,,,,,,,,,,,,,,,, +26,1POH_,27,LYS,,,,,,,,,,,,,,,,,,8.02,3.91,,1.97,1.97,,,,,,,,,,,,,,,,,,,,,,,,,, +27,1POH_,28,GLY,,,,,,,,,,,,,,,,,,7.56,3.665,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +28,1POH_,29,PHE,,,,,,,,,,,,,,,,,,9.17,4.73,,2.78,3.35,,,,,,,,,,,,,,,,,,,,,,,,,, +29,1POH_,30,THR,,,,,,,,,,,,,,,,,,10.99,4.18,4.24,,,,,,,,,,,,,,,,,,,,,,,,,,,, +30,1POH_,31,SER,,,,,,,,,,,,,,,,,,9.82,4.42,,2.83,3.09,,,,,,,,,,,,,,,,,,,,,,,,,, +31,1POH_,32,GLU,,,,,,,,,,,,,,,,,,7.88,4.47,,2.05,2.05,,,,,,,,,,,,,,,,,,,,,,,,,, +32,1POH_,33,ILE,,,,,,,,,,,,,,,,,,9.06,5.14,1.4,,,,,,,,,,,,,,,,,,,,,,,,,,,, +33,1POH_,34,THR,,,,,,,,,,,,,,,,,,9.73,4.97,3.87,,,,,,,,,,,,,,,,,,,,,,,,,,,, +34,1POH_,35,VAL,,,,,,,,,,,,,,,,,,9.29,4.9,1.85,,,,,,,,,,,,,,,,,,,,,,,,,,,, +35,1POH_,36,THR,,,,,,,,,,,,,,,,,,8.95,5.5,3.77,,,,,,,,,,,,,,,,,,,,,,,,,,,, +36,1POH_,37,SER,,,,,,,,,,,,,,,,,,9.11,4.77,,3.65,3.65,,,,,,,,,,,,,,,,,,,,,,,,,, +37,1POH_,38,ASN,,,,,,,,,,,,,,,,,,8.8,4.93,,2.71,2.86,,,,,,,,,,,,,,,,,,,,,,,,,, +38,1POH_,39,GLY,,,,,,,,,,,,,,,,,,8.05,3.8000000000000003,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +39,1POH_,40,LYS,,,,,,,,,,,,,,,,,,8.11,4.51,,1.98,1.98,,,,,,,,,,,,,,,,,,,,,,,,,, +40,1POH_,41,SER,,,,,,,,,,,,,,,,,,8.42,5.85,,3.52,3.63,,,,,,,,,,,,,,,,,,,,,,,,,, +41,1POH_,42,ALA,,,,,,,,,,,,,,,,,,9.16,4.59,1.19,,,,,,,,,,,,,,,,,,,,,,,,,,,, +42,1POH_,43,SER,,,,,,,,,,,,,,,,,,8.17,4.87,,4.13,3.71,,,,,,,,,,,,,,,,,,,,,,,,,, +43,1POH_,44,ALA,,,,,,,,,,,,,,,,,,8.42,4.23,1.3,,,,,,,,,,,,,,,,,,,,,,,,,,,, +44,1POH_,45,LYS,,,,,,,,,,,,,,,,,,7.68,4.12,,1.98,1.98,,,,,,,,,,,,,,,,,,,,,,,,,, +45,1POH_,46,SER,,,,,,,,,,,,,,,,,,7.74,3.28,,1.42,1.5,,,,,,,,,,,,,,,,,,,,,,,,,, +46,1POH_,47,LEU,,,,,,,,,,,,,,,,,,7.49,3.88,,1.79,1.79,,,,,,,,,,,,,,,,,,,,,,,,,, +47,1POH_,48,PHE,,,,,,,,,,,,,,,,,,8.3,4.37,,2.98,3.2,,,,,,,,,,,,,,,,,,,,,,,,,, +48,1POH_,49,LYS,,,,,,,,,,,,,,,,,,7.68,4.34,,1.47,1.47,,,,,,,,,,,,,,,,,,,,,,,,,, +49,1POH_,50,LEU,,,,,,,,,,,,,,,,,,8.62,3.77,,1.7,1.84,,,,,,,,,,,,,,,,,,,,,,,,,, +50,1POH_,51,GLN,,,,,,,,,,,,,,,,,,7.92,4.16,,2.16,2.16,,,,,,,,,,,,,,,,,,,,,,,,,, +51,1POH_,52,THR,,,,,,,,,,,,,,,,,,7.55,4.28,4.35,,,,,,,,,,,,,,,,,,,,,,,,,,,, +52,1POH_,53,LEU,,,,,,,,,,,,,,,,,,8.85,3.66,,1.99,1.99,,,,,,,,,,,,,,,,,,,,,,,,,, +53,1POH_,54,GLY,,,,,,,,,,,,,,,,,,9.3,3.91,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +54,1POH_,55,LEU,,,,,,,,,,,,,,,,,,7.88,4.07,,2.09,2.09,,,,,,,,,,,,,,,,,,,,,,,,,, +55,1POH_,56,THR,,,,,,,,,,,,,,,,,,7.22,4.87,3.86,,,,,,,,,,,,,,,,,,,,,,,,,,,, +56,1POH_,57,GLN,,,,,,,,,,,,,,,,,,7.86,4.3,,1.98,1.98,,,,,,,,,,,,,,,,,,,,,,,,,, +57,1POH_,58,GLY,,,,,,,,,,,,,,,,,,8.28,3.8200000000000003,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +58,1POH_,59,THR,,,,,,,,,,,,,,,,,,8.43,4.34,4.05,,,,,,,,,,,,,,,,,,,,,,,,,,,, +59,1POH_,60,VAL,,,,,,,,,,,,,,,,,,8.6,4.49,1.94,,,,,,,,,,,,,,,,,,,,,,,,,,,, +60,1POH_,61,VAL,,,,,,,,,,,,,,,,,,9.21,5.01,2.02,,,,,,,,,,,,,,,,,,,,,,,,,,,, +61,1POH_,62,THR,,,,,,,,,,,,,,,,,,8.88,4.88,3.83,,,,,,,,,,,,,,,,,,,,,,,,,,,, +62,1POH_,63,ILE,,,,,,,,,,,,,,,,,,9.02,4.05,2.01,,,,,,,,,,,,,,,,,,,,,,,,,,,, +63,1POH_,64,SER,,,,,,,,,,,,,,,,,,9.1,5.63,,3.69,3.69,,,,,,,,,,,,,,,,,,,,,,,,,, +64,1POH_,65,ALA,,,,,,,,,,,,,,,,,,9.18,5.69,1.33,,,,,,,,,,,,,,,,,,,,,,,,,,,, +65,1POH_,66,GLU,,,,,,,,,,,,,,,,,,8.33,5.39,,1.92,1.98,,,,,,,,,,,,,,,,,,,,,,,,,, +66,1POH_,67,GLY,,,,,,,,,,,,,,,,,,10.17,4.43,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +67,1POH_,68,GLU,,,,,,,,,,,,,,,,,,7.31,4.28,,1.8,1.8,,,,,,,,,,,,,,,,,,,,,,,,,, +68,1POH_,69,ASP,,,,,,,,,,,,,,,,,,7.26,4.96,,2.66,3.32,,,,,,,,,,,,,,,,,,,,,,,,,, +69,1POH_,70,GLU,,,,,,,,,,,,,,,,,,6.9,3.81,,2.33,2.33,,,,,,,,,,,,,,,,,,,,,,,,,, +70,1POH_,71,GLN,,,,,,,,,,,,,,,,,,9.04,4.89,,1.84,1.84,,,,,,,,,,,,,,,,,,,,,,,,,, +71,1POH_,72,LYS,,,,,,,,,,,,,,,,,,7.45,4.28,,1.8,1.8,,,,,,,,,,,,,,,,,,,,,,,,,, +72,1POH_,73,ALA,,,,,,,,,,,,,,,,,,8.37,3.85,1.2,,,,,,,,,,,,,,,,,,,,,,,,,,,, +73,1POH_,74,VAL,,,,,,,,,,,,,,,,,,7.25,3.27,2.18,,,,,,,,,,,,,,,,,,,,,,,,,,,, +74,1POH_,75,GLU,,,,,,,,,,,,,,,,,,8.26,3.85,,1.84,1.84,,,,,,,,,,,,,,,,,,,,,,,,,, +75,1POH_,76,HIS,,,,,,,,,,,,,,,,,,8.24,4.24,,3.12,3.27,,,,,,,,,,,,,,,,,,,,,,,,,, +76,1POH_,77,LEU,,,,,,,,,,,,,,,,,,8.0,4.06,,1.52,1.52,,,,,,,,,,,,,,,,,,,,,,,,,, +77,1POH_,78,VAL,,,,,,,,,,,,,,,,,,8.96,3.6,2.13,,,,,,,,,,,,,,,,,,,,,,,,,,,, +78,1POH_,79,LYS,,,,,,,,,,,,,,,,,,7.25,4.03,,1.84,1.84,,,,,,,,,,,,,,,,,,,,,,,,,, +79,1POH_,80,LEU,,,,,,,,,,,,,,,,,,7.79,4.44,,2.07,2.07,,,,,,,,,,,,,,,,,,,,,,,,,, +80,1POH_,81,MET,,,,,,,,,,,,,,,,,,8.1,4.08,,1.68,1.68,,,,,,,,,,,,,,,,,,,,,,,,,, +81,1POH_,82,ALA,,,,,,,,,,,,,,,,,,7.76,4.07,1.24,,,,,,,,,,,,,,,,,,,,,,,,,,,, +82,1POH_,83,GLU,,,,,,,,,,,,,,,,,,7.25,4.28,,1.85,1.85,,,,,,,,,,,,,,,,,,,,,,,,,, +83,1POH_,84,LEU,,,,,,,,,,,,,,,,,,8.31,1.95,,0.62,0.62,,,,,,,,,,,,,,,,,,,,,,,,,, +84,1POH_,85,GLU,,,,,,,,,,,,,,,,,,8.05,4.51,,2.2,2.2,,,,,,,,,,,,,,,,,,,,,,,,,, diff --git a/train_model/test_targets/1PPEI.csv b/train_model/test_targets/1PPEI.csv index 813773f..89bdf50 100644 --- a/train_model/test_targets/1PPEI.csv +++ b/train_model/test_targets/1PPEI.csv @@ -1,30 +1,25 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1PPEI,ARG,1,,4.11,,,, -1PPEI,VAL,2,8.833333333333334,4.123333333333334,,,, -1PPEI,CYS,3,8.553333333333333,5.14,,,, -1PPEI,PRO,4,,4.443333333333334,,,, -1PPEI,ARG,5,8.576666666666666,4.396666666666667,,,, -1PPEI,ILE,6,,,,,, -1PPEI,LEU,7,,,,,, -1PPEI,MET,8,,,,,, -1PPEI,GLU,9,,,,,, -1PPEI,CYS,10,,,,,, -1PPEI,LYS,11,,,,,, -1PPEI,LYS,12,,,,,, -1PPEI,ASP,13,,,,,, -1PPEI,SER,14,,,,,, -1PPEI,ASP,15,,,,,, -1PPEI,CYS,16,,,,,, -1PPEI,LEU,17,,,,,, -1PPEI,ALA,18,,,,,, -1PPEI,GLU,19,,,,,, -1PPEI,CYS,20,,,,,, -1PPEI,VAL,21,,,,,, -1PPEI,CYS,22,,,,,, -1PPEI,LEU,23,,,,,, -1PPEI,GLU,24,,,,,, -1PPEI,HIS,25,,,,,, -1PPEI,GLY,26,,,,,, -1PPEI,TYR,27,,,,,, -1PPEI,CYS,28,,,,,, -1PPEI,GLY,29,,,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1PPEI,1,ILE,,,,,,,,,,,,,,,,,,,3.87,1.97,,,0.93,,,,,,,,,,,,,1.48,1.21,1.01,,,,,,,,,, +1,1PPEI,2,LEU,,,,,,,,,,,,,,,,,,8.44,4.47,,1.51,1.51,0.68,0.63,,,,,,,,,,1.46,,,,,,,,,,,,,, +2,1PPEI,3,MET,,,,,,,,,,,,,,,,,,9.18,4.6,,2.08,1.9,,,,,,,,,,,,,,,,2.62,2.62,,,,,,,,, +3,1PPEI,4,LYS,,,,,,,,,,,,,,,,,,8.49,4.69,,1.85,1.75,,1.7,,,1.7,,,3.04,3.04,,,,,,,1.54,1.38,,,,,,,,, +4,1PPEI,5,CYS,,,,,,,,,,,,,,,,,,8.08,4.84,,3.22,3.1,,,,,,,,,,,,,,,,,,,,,,,,,, +5,1PPEI,6,LYS,,,,,,,,,,,,,,,,,,9.36,4.43,,1.87,1.76,,1.67,,,1.67,,,2.98,2.98,,,,,,,1.44,1.44,,,,,,,,, +6,1PPEI,7,LYS,,,,,,,,,,,,,,,,,,8.07,4.75,,1.99,1.83,,1.66,,,1.66,,,2.99,2.99,,,,,,,1.4,1.26,,,,,,,,, +7,1PPEI,8,ASP,,,,,,,,,,,,,,,,,,9.05,4.14,,2.79,2.71,,,,,,,,,,,,,,,,,,,,,,,,,, +8,1PPEI,9,SER,,,,,,,,,,,,,,,,,,8.07,4.31,,4.15,3.83,,,,,,,,,,,,,,,,,,,,,,,,,, +9,1PPEI,10,ASP,,,,,,,,,,,,,,,,,,7.77,4.62,,3.18,3.0,,,,,,,,,,,,,,,,,,,,,,,,,, +10,1PPEI,11,CYS,,,,,,,,,,,,,,,,,,7.72,4.85,,3.02,2.76,,,,,,,,,,,,,,,,,,,,,,,,,, +11,1PPEI,12,LEU,,,,,,,,,,,,,,,,,,8.48,4.28,,1.55,1.7,0.95,0.93,,,,,,,,,,1.7,,,,,,,,,,,,,, +12,1PPEI,13,ALA,,,,,,,,,,,,,,,,,,8.48,3.99,1.48,,,,,,,,,,,,,,,,,,,,,,,,,,,, +13,1PPEI,14,GLU,,,,,,,,,,,,,,,,,,8.39,4.4,,2.28,2.17,,,,,,,,,,,,,,,,2.35,2.35,,,,,,,,, +14,1PPEI,15,CYS,,,,,,,,,,,,,,,,,,8.5,4.58,,3.42,3.16,,,,,,,,,,,,,,,,,,,,,,,,,, +15,1PPEI,16,VAL,,,,,,,,,,,,,,,,,,9.28,4.38,2.17,,,,,,,,,,,,,,,0.82,,,0.71,,,,,,,,,, +16,1PPEI,17,CYS,,,,,,,,,,,,,,,,,,9.17,4.86,,2.84,2.44,,,,,,,,,,,,,,,,,,,,,,,,,, +17,1PPEI,18,LEU,,,,,,,,,,,,,,,,,,8.36,4.37,,1.78,1.63,0.88,0.78,,,,,,,,,,1.73,,,,,,,,,,,,,, +18,1PPEI,19,GLU,,,,,,,,,,,,,,,,,,8.57,3.97,,1.98,1.88,,,,,,,,,,,,,,,,2.12,2.07,,,,,,,,, +19,1PPEI,20,HIS,,,,,,,,,,,,,,,,,,8.11,4.64,,3.56,3.37,,7.81,,,,,8.55,,,,,,,,,,,,,,,,,,, +20,1PPEI,21,GLY,,,,,,,,,,,,,,,,,,8.37,3.8899999999999997,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +21,1PPEI,22,TYR,,,,,,,,,,,,,,,,,,6.82,5.43,,2.94,2.73,6.88,6.88,,,,,6.73,6.73,,,,,,,,,,,,,,,,,, +22,1PPEI,23,CYS,,,,,,,,,,,,,,,,,,8.68,5.32,,3.08,2.92,,,,,,,,,,,,,,,,,,,,,,,,,, +23,1PPEI,24,GLY,,,,,,,,,,,,,,,,,,9.63,3.9850000000000003,,,,,,,,,,,,,,,,,,,,,,,,,,,,, diff --git a/train_model/test_targets/1PZ4A.csv b/train_model/test_targets/1PZ4A.csv index ac16a8f..b4b2de0 100644 --- a/train_model/test_targets/1PZ4A.csv +++ b/train_model/test_targets/1PZ4A.csv @@ -1,114 +1,110 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1PZ4A,GLY,-2,,,,,, -1PZ4A,ILE,-1,,,,,, -1PZ4A,ARG,0,,,,,, -1PZ4A,MET,1,,,,,, -1PZ4A,SER,2,7.29,4.51,,58.03,63.65, -1PZ4A,LEU,3,8.47,4.59,,53.82,41.69,125.77 -1PZ4A,LYS,4,10.72,3.9,,59.4,31.89,130.11 -1PZ4A,SER,5,10.88,3.87,,61.81,63.07,111.25 -1PZ4A,ASP,6,7.83,4.73,,58.77,39.55,125.21 -1PZ4A,GLU,7,7.75,4.19,,58.87,30.31,118.13 -1PZ4A,VAL,8,7.02,3.34,,65.42,31.0,117.63 -1PZ4A,PHE,9,7.41,3.5,,63.35,37.29,117.37 -1PZ4A,ALA,10,7.92,4.18,,55.28,17.56,122.34 -1PZ4A,LYS,11,7.35,4.02,,59.52,32.86,118.38 -1PZ4A,ILE,12,8.43,3.27,,66.13,37.34,122.74 -1PZ4A,ALA,13,8.19,3.81,,55.74,17.63,120.57 -1PZ4A,LYS,14,7.23,4.13,,58.09,31.62,115.52 -1PZ4A,ARG,15,8.1,4.31,,56.48,28.97,122.77 -1PZ4A,LEU,16,8.15,3.9,,56.87,39.89,118.74 -1PZ4A,GLU,17,7.45,4.12,,58.16,29.57,114.66 -1PZ4A,SER,18,7.39,4.67,,57.7,63.33,109.66 -1PZ4A,ILE,19,6.98,3.87,,63.09,38.35,121.86 -1PZ4A,ASP,20,8.91,5.1,,49.64,42.24, -1PZ4A,PRO,21,,4.06,,64.06,32.32, -1PZ4A,ALA,22,8.0,4.34,,52.16,19.34,117.72 -1PZ4A,ASN,23,7.95,4.95,,51.92,39.82,119.02 -1PZ4A,ARG,24,8.84,4.33,,53.84,28.96,120.42 -1PZ4A,GLN,25,9.51,4.56,,56.97,32.87,119.12 -1PZ4A,VAL,26,8.47,4.29,,62.14,34.85,119.54 -1PZ4A,GLU,27,8.69,4.33,,53.93,30.91,125.8 -1PZ4A,HIS,28,6.24,4.99,,54.61,33.42,115.0 -1PZ4A,VAL,29,8.66,4.79,,62.66,33.38,120.79 -1PZ4A,TYR,30,8.73,5.12,,56.49,42.82,125.69 -1PZ4A,LYS,31,8.64,5.77,,53.87,35.18,122.14 -1PZ4A,PHE,32,10.06,5.38,,56.03,41.59,125.1 -1PZ4A,ARG,33,9.85,5.0,,55.27,30.87,126.22 -1PZ4A,ILE,34,9.06,5.18,,57.48,36.31,123.73 -1PZ4A,THR,35,9.09,5.37,,59.36,71.32,118.02 -1PZ4A,GLN,36,8.73,4.89,,56.0,,118.34 -1PZ4A,GLY,37,10.62,,,47.02,,122.12 -1PZ4A,GLY,38,9.42,,,44.94,,105.82 -1PZ4A,LYS,39,7.29,4.57,,54.09,34.01,119.76 -1PZ4A,VAL,40,8.83,3.64,,64.81,31.42,123.86 -1PZ4A,VAL,41,9.26,4.48,,61.57,33.78,122.25 -1PZ4A,LYS,42,7.65,4.25,,57.53,36.86,120.96 -1PZ4A,ASN,43,7.83,5.69,,52.37,43.51,120.26 -1PZ4A,TRP,44,9.3,5.22,,55.3,33.71,120.31 -1PZ4A,VAL,45,9.8,4.92,,62.32,33.56,122.2 -1PZ4A,MET,46,9.7,5.01,,54.29,35.97,128.88 -1PZ4A,ASP,47,9.26,4.92,,52.39,41.36,126.74 -1PZ4A,LEU,48,8.33,4.5,,54.71,41.32,120.78 -1PZ4A,LYS,49,8.69,4.2,,59.34,31.81,122.43 -1PZ4A,ASN,50,8.57,4.54,,53.55,39.42,116.23 -1PZ4A,VAL,51,7.33,3.38,,65.1,27.88,116.47 -1PZ4A,LYS,52,8.59,4.6,,55.33,36.21,121.25 -1PZ4A,LEU,53,8.74,5.66,,53.91,44.45,125.1 -1PZ4A,VAL,54,9.12,4.83,,59.2,36.45,122.07 -1PZ4A,GLU,55,8.63,4.55,,55.62,28.67,125.78 -1PZ4A,SER,56,7.61,4.28,,57.01,64.44,121.04 -1PZ4A,ASP,57,8.08,4.96,,51.43,41.26,119.62 -1PZ4A,ASP,58,7.25,4.42,,54.13,41.96,119.51 -1PZ4A,ALA,59,8.09,4.01,,52.76,19.27,120.96 -1PZ4A,ALA,60,8.11,4.42,,50.2,24.36,118.7 -1PZ4A,GLU,61,7.91,4.05,,58.13,31.69,118.79 -1PZ4A,ALA,62,7.16,4.88,,51.97,21.1,118.44 -1PZ4A,THR,63,8.6,5.19,,61.55,70.78,117.68 -1PZ4A,LEU,64,9.6,5.22,,55.38,43.87,130.59 -1PZ4A,THR,65,9.17,5.79,,61.78,70.34,120.0 -1PZ4A,MET,66,9.05,4.82,,55.12,37.15,123.06 -1PZ4A,GLU,67,8.91,4.96,,55.34,31.31,119.36 -1PZ4A,ASP,68,8.71,4.36,,58.86,43.35,122.02 -1PZ4A,ASP,69,8.94,4.25,,57.65,40.25,113.75 -1PZ4A,ILE,70,7.44,4.0,,60.77,34.93,121.14 -1PZ4A,MET,71,8.17,4.24,,57.77,31.15,120.35 -1PZ4A,PHE,72,8.42,3.87,,62.15,39.51,118.04 -1PZ4A,ALA,73,7.95,3.81,,55.48,18.85,122.53 -1PZ4A,ILE,74,8.98,4.3,,63.77,,117.91 -1PZ4A,GLY,75,8.74,,,46.27,,106.22 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+2,1PZ4A,4,LYS,,59.378,31.876,28.823,,,41.247,,,,24.79,,,,,,,10.717,3.895,,1.277,1.516,,1.133,,,1.334,,,2.433,2.425,,,,,,,1.063,1.296,,,,,130.592,,,, +3,1PZ4A,5,SER,,61.791,63.049,,,,,,,,,,,,,,,10.877,3.872,,4.058,4.316,,,,,,,,,,,,6.249,,,,,,,,,,111.73,,,, +4,1PZ4A,6,ASP,,58.753,39.537,,,,,,,,,,,,,,,7.828,4.733,,2.879,3.011,,,,,,,,,,,,,,,,,,,,,,125.69,,,, +5,1PZ4A,7,GLU,,58.848,30.296,,,,,,,,36.1,,,,,,,7.751,4.192,,2.092,2.28,,,,,,,,,,,,,,,,2.288,2.387,,,,,118.613,,,, +6,1PZ4A,8,VAL,,65.407,30.983,,,,,,,,,20.517,22.554,,,,,7.018,3.336,1.758,,,,,,,,,,,,,,,0.206,,,0.778,,,,,,118.113,,,, +7,1PZ4A,9,PHE,,63.331,37.27,,129.539,,,127.297,,,,,,,127.23,,,7.405,3.503,,1.783,1.982,6.522,6.522,,,,,6.387,6.387,,,,,,,,,,,6.461,,,117.845,,,, +8,1PZ4A,10,ALA,,55.267,17.546,,,,,,,,,,,,,,,7.92,4.184,1.504,,,,,,,,,,,,,,,,,,,,,,,,122.823,,,, +9,1PZ4A,11,LYS,,59.5,32.841,29.233,,,42.113,,,,25.864,,,,,,,7.35,4.02,,1.698,1.995,,1.554,,,1.552,,,2.824,2.844,,,,,,,1.417,1.735,,,,,118.855,,,, +10,1PZ4A,12,ILE,,66.112,37.318,,13.461,,,,,,,29.417,18.327,,,,,8.43,3.268,1.705,,,0.006,,,,,,,,,,,,,1.577,0.56,0.774,,,,,,123.222,,,, +11,1PZ4A,13,ALA,,55.721,17.611,,,,,,,,,,,,,,,8.189,3.813,1.561,,,,,,,,,,,,,,,,,,,,,,,,121.053,,,, +12,1PZ4A,14,LYS,,58.069,31.603,28.158,,,41.78,,,,24.215,,,,,,,7.228,4.133,,1.904,1.904,,1.7,,,1.705,,,2.938,2.954,,,,,,,1.514,1.507,,,,,116.003,,,, +13,1PZ4A,15,ARG,,56.467,28.951,41.79,,,,,,,27.791,,,,,,,8.104,4.311,,1.807,2.192,,3.028,,,3.03,,,,,,,,,,,1.407,1.417,,,,,123.247,,,, +14,1PZ4A,16,LEU,,56.852,39.877,,22.712,24.9,,,,,26.466,,,,,,,8.154,3.895,,1.871,1.415,0.581,0.702,,,,,,,,,,2.058,,,,,,,,,,119.214,,,, +15,1PZ4A,17,GLU,,58.139,29.554,,,,,,,,36.415,,,,,,,7.45,4.117,,2.196,2.206,,,,,,,,,,,,,,,,2.309,2.657,,,,,115.134,,,, +16,1PZ4A,18,SER,,57.685,63.309,,,,,,,,,,,,,,,7.391,4.671,,3.939,4.03,,,,,,,,,,,,,,,,,,,,,,110.142,,,, +17,1PZ4A,19,ILE,,63.076,38.328,,14.986,,,,,,,29.445,16.831,,,,,6.979,3.869,1.812,,,0.867,,,,,,,,,,,,,1.599,1.2,0.742,,,,,,122.34,,,, +18,1PZ4A,20,ASP,,49.626,42.218,,,,,,,,,,,,,,,8.915,5.097,,2.941,2.657,,,,,,,,,,,,,,,,,,,,,,129.003,,,, +19,1PZ4A,21,PRO,,64.04,32.303,51.178,,,,,,,27.068,,,,,,,,4.059,,1.966,2.37,,4.078,,,3.981,,,,,,,,,,,1.99,2.059,,,,,,,,, +20,1PZ4A,22,ALA,,52.144,19.319,,,,,,,,,,,,,,,8.002,4.342,1.402,,,,,,,,,,,,,,,,,,,,,,,,118.195,,,, +21,1PZ4A,23,ASN,,51.906,39.799,,,,,,,,,,,,,,,7.948,4.952,,2.381,2.644,,,7.826,6.824,,,,,,,,,,,,,,,,,,119.497,113.725,,, +22,1PZ4A,24,ARG,,53.823,28.941,39.736,,,,,,,23.071,,,,,,,8.838,4.327,,1.464,1.814,,3.216,,,3.229,,,,,,,,,,,1.503,1.857,,,,,120.894,,,, +23,1PZ4A,25,GLN,,56.953,32.851,,,,,,,,34.405,,,,,,,9.506,4.559,,1.71,2.412,,,,,,,,,,7.321,6.934,,,,,2.335,2.465,,,,,119.595,,,,112.366 +24,1PZ4A,26,VAL,,62.125,34.834,,,,,,,,,21.699,23.849,,,,,8.475,4.286,2.049,,,,,,,,,,,,,,,1.044,,,1.194,,,,,,120.023,,,, +25,1PZ4A,27,GLU,,53.913,30.897,,,,,,,,37.585,,,,,,,8.692,4.329,,1.562,1.826,,,,,,,,,,,,,,,,1.79,1.849,,,,,126.279,,,, +26,1PZ4A,28,HIS,,54.595,33.4,,,,,,,,,,,,,,,6.241,4.991,,2.5,2.6,,6.711,,,,,8.09,,,,,,,,,,,,,,,115.483,,,, +27,1PZ4A,29,VAL,,62.641,33.359,,,,,,,,,20.842,21.39,,,,,8.664,4.795,1.98,,,,,,,,,,,,,,,0.973,,,0.993,,,,,,121.267,,,, +28,1PZ4A,30,TYR,,56.47,42.805,,131.422,,,115.563,,,,,,,,,,8.73,5.123,,2.361,2.757,6.854,6.854,,,,,6.18,6.18,,,,,,,,,,,,,,126.166,,,, +29,1PZ4A,31,LYS,,53.852,35.162,29.078,,,41.78,,,,24.164,,,,,,,8.644,5.774,,1.351,1.949,,1.611,,,1.61,,,2.808,2.569,,,,,,,1.119,1.754,,,,,122.621,,,, +30,1PZ4A,32,PHE,,56.015,41.573,,131.036,,,128.572,,,,,,,125.617,,,10.061,5.38,,3.113,3.31,7.344,7.344,,,,,7.128,7.128,,,,,,,,,,,6.717,,,125.575,,,, +31,1PZ4A,33,ARG,,55.256,30.854,44.087,,,,,,,26.459,,,,,,,9.852,4.998,,1.764,2.027,,3.107,,,3.078,,,,,,,,,,,1.461,1.676,,,,,126.701,,,, +32,1PZ4A,34,ILE,,57.467,36.293,,9.405,,,,,,,26.672,17.929,,,,,9.058,5.179,2.24,,,1.055,,,,,,,,,,,,,1.679,1.96,1.089,,,,,,124.204,,,, +33,1PZ4A,35,THR,,59.345,71.306,,,,,,,,,,21.125,,,,,9.088,5.369,3.695,,,,,,,,,,,,,,,,,,0.801,,,,,,118.5,,,, +34,1PZ4A,36,GLN,,55.985,32.471,,,,,,,,34.703,,,,,,,8.734,4.893,,1.879,2.04,,,,,,,,,,7.616,6.808,,,,,2.292,2.308,,,,,118.819,,,,112.031 +35,1PZ4A,37,GLY,,47.003,,,,,,,,,,,,,,,,10.622,3.934,,,,,,,,,,,,,,,,,,,,,,,,,122.6,,,, +36,1PZ4A,38,GLY,,44.925,,,,,,,,,,,,,,,,9.42,3.8655,,,,,,,,,,,,,,,,,,,,,,,,,106.294,,,, +37,1PZ4A,39,LYS,,54.074,33.995,28.924,,,41.78,,,,24.4,,,,,,,7.288,4.572,,1.789,1.738,,1.651,,,1.654,,,2.931,2.93,,,,,,,1.336,1.341,,,,,120.234,,,, +38,1PZ4A,40,VAL,,64.794,31.401,,,,,,,,,21.337,22.091,,,,,8.833,3.638,1.908,,,,,,,,,,,,,,,0.764,,,0.876,,,,,,124.34,,,, +39,1PZ4A,41,VAL,,61.556,33.759,,,,,,,,,20.17,22.101,,,,,9.263,4.479,2.165,,,,,,,,,,,,,,,0.85,,,0.983,,,,,,122.73,,,, +40,1PZ4A,42,LYS,,57.513,36.838,29.882,,,41.78,,,,25.739,,,,,,,7.65,4.255,,1.31,1.51,,1.654,,,1.637,,,2.566,2.658,,,,,,,0.842,1.017,,,,,121.435,,,, +41,1PZ4A,43,ASN,,52.348,43.492,,,,,,,,,,,,,,,7.828,5.689,,2.318,2.288,,,6.256,7.091,,,,,,,,,,,,,,,,,,120.739,111.473,,, +42,1PZ4A,44,TRP,,55.282,33.691,,125.0,,,,117.2,,,,,122.306,,111.917,119.287,9.302,5.22,,2.73,2.733,6.07,,,,,,10.065,,6.921,,,,,,,,,7.032,,7.24,6.827,120.789,,,130.064, +43,1PZ4A,45,VAL,,62.302,33.544,,,,,,,,,21.237,22.675,,,,,9.798,4.923,1.999,,,,,,,,,,,,,,,0.86,,,0.866,,,,,,122.678,,,, +44,1PZ4A,46,MET,,54.274,35.952,,,,17.682,,,,31.327,,,,,,,9.697,5.008,,1.793,2.862,,,,,,2.03,,,,,,,,,,2.181,2.373,,,,,129.358,,,, +45,1PZ4A,47,ASP,,52.373,41.345,,,,,,,,,,,,,,,9.258,4.925,,2.543,3.244,,,,,,,,,,,,,,,,,,,,,,127.217,,,, +46,1PZ4A,48,LEU,,54.696,41.304,,22.777,23.211,,,,,26.768,,,,,,,8.329,4.505,,2.149,2.548,0.857,0.86,,,,,,,,,,1.04,,,,,,,,,,121.261,,,, +47,1PZ4A,49,LYS,,59.327,31.791,29.22,,,42.072,,,,25.498,,,,,,,8.691,4.197,,1.835,1.835,,1.545,,,1.562,,,2.887,2.887,,,,,,,1.046,1.053,,,,,122.904,,,, +48,1PZ4A,50,ASN,,53.536,39.402,,,,,,,,,,,,,,,8.572,4.543,,2.31,2.648,,,8.773,6.988,,,,,,,,,,,,,,,,,,116.707,118.045,,, +49,1PZ4A,51,VAL,,65.086,27.861,,,,,,,,,22.104,24.883,,,,,7.326,3.376,2.618,,,,,,,,,,,,,,,0.711,,,0.918,,,,,,116.947,,,, +50,1PZ4A,52,LYS,,55.315,36.193,29.076,,,41.78,,,,24.321,,,,,,,8.588,4.598,,1.887,1.671,,1.611,,,1.61,,,2.931,2.93,,,,,,,1.308,1.333,,,,,121.725,,,, +51,1PZ4A,53,LEU,,53.893,44.429,,23.557,27.737,,,,,27.622,,,,,,,8.743,5.663,,1.13,1.997,1.014,0.854,,,,,,,,,,1.656,,,,,,,,,,125.582,,,, +52,1PZ4A,54,VAL,,59.18,36.437,,,,,,,,,19.741,21.382,,,,,9.115,4.829,2.095,,,,,,,,,,,,,,,0.964,,,0.98,,,,,,122.547,,,, +53,1PZ4A,55,GLU,,55.602,28.653,,,,,,,,35.607,,,,,,,8.628,4.555,,1.34,1.613,,,,,,,,,,,,,,,,0.828,1.203,,,,,126.256,,,, +54,1PZ4A,56,SER,,56.995,64.426,,,,,,,,,,,,,,,7.606,4.284,,3.4,3.85,,,,,,,,,,,,,,,,,,,,,,121.514,,,, +55,1PZ4A,57,ASP,,51.411,41.241,,,,,,,,,,,,,,,8.083,4.965,,2.207,2.566,,,,,,,,,,,,,,,,,,,,,,120.1,,,, +56,1PZ4A,58,ASP,,54.116,41.938,,,,,,,,,,,,,,,7.245,4.423,,2.339,2.797,,,,,,,,,,,,,,,,,,,,,,119.99,,,, +57,1PZ4A,59,ALA,,52.747,19.25,,,,,,,,,,,,,,,8.091,4.015,1.24,,,,,,,,,,,,,,,,,,,,,,,,121.437,,,, +58,1PZ4A,60,ALA,,50.178,24.347,,,,,,,,,,,,,,,8.106,4.422,1.123,,,,,,,,,,,,,,,,,,,,,,,,119.182,,,, +59,1PZ4A,61,GLU,,58.11,31.673,,,,,,,,38.415,,,,,,,7.913,4.055,,1.959,1.959,,,,,,,,,,,,,,,,2.204,2.29,,,,,119.267,,,, +60,1PZ4A,62,ALA,,51.952,21.085,,,,,,,,,,,,,,,7.163,4.884,1.056,,,,,,,,,,,,,,,,,,,,,,,,118.917,,,, +61,1PZ4A,63,THR,,61.535,70.764,,,,,,,,,,21.114,,,,,8.602,5.191,3.812,,,,,,,,,,,,,,,,,,0.973,,,,,,118.155,,,, +62,1PZ4A,64,LEU,,55.367,43.857,,27.763,24.65,,,,,29.573,,,,,,,9.601,5.217,,1.643,1.685,0.847,0.555,,,,,,,,,,1.579,,,,,,,,,,131.067,,,, +63,1PZ4A,65,THR,,61.767,70.318,,,,,,,,,,20.848,,,,,9.166,5.791,3.953,,,,,,,,,,,,,,,,,,1.137,,,,,,120.479,,,, +64,1PZ4A,66,MET,,55.107,37.13,,,,,,,,31.521,,,,,,,9.051,4.824,,2.31,2.31,,,,,,,,,,,,,,,,2.242,2.646,,,,,123.534,,,, +65,1PZ4A,67,GLU,,55.326,31.289,,,,,,,,37.93,,,,,,,8.913,4.961,,2.034,2.449,,,,,,,,,,,,,,,,2.239,2.531,,,,,119.84,,,, +66,1PZ4A,68,ASP,,58.842,43.328,,,,,,,,,,,,,,,8.705,4.357,,2.624,2.953,,,,,,,,,,,,,,,,,,,,,,122.494,,,, +67,1PZ4A,69,ASP,,57.631,40.231,,,,,,,,,,,,,,,8.94,4.249,,2.653,2.736,,,,,,,,,,,,,,,,,,,,,,114.233,,,, +68,1PZ4A,70,ILE,,60.75,34.909,,8.057,,,,,,,26.49,16.6,,,,,7.443,3.995,2.436,,,0.693,,,,,,,,,,,,,1.739,1.739,0.94,,,,,,121.614,,,, +69,1PZ4A,71,MET,,57.748,31.13,,,,20.304,,,,33.507,,,,,,,8.173,4.239,,2.06,2.366,,,,,,2.112,,,,,,,,,,1.824,3.162,,,,,120.833,,,, +70,1PZ4A,72,PHE,,62.136,39.493,,129.566,,,129.964,,,,,,,129.11,,,8.423,3.867,,2.647,3.128,6.955,6.955,,,,,7.246,7.246,,,,,,,,,,,6.923,,,118.518,,,, +71,1PZ4A,73,ALA,,55.467,18.828,,,,,,,,,,,,,,,7.954,3.814,1.563,,,,,,,,,,,,,,,,,,,,,,,,123.005,,,, +72,1PZ4A,74,ILE,,63.754,38.615,,15.078,,,,,,,27.678,16.741,,,,,8.98,4.303,1.76,,,0.704,,,,,,,,,,,,,1.347,1.105,0.799,,,,,,118.387,,,, +73,1PZ4A,75,GLY,,46.251,,,,,,,,,,,,,,,,8.741,3.411,,,,,,,,,,,,,,,,,,,,,,,,,106.697,,,, +74,1PZ4A,76,THR,,60.848,70.01,,,,,,,,,,20.383,,,,,7.047,4.213,4.125,,,,,,,,,,,,,,,,,,0.424,,,,,,104.56,,,, +75,1PZ4A,77,GLY,,45.608,,,,,,,,,,,,,,,,7.489,3.8950000000000005,,,,,,,,,,,,,,,,,,,,,,,,,108.857,,,, +76,1PZ4A,78,ALA,,53.185,19.158,,,,,,,,,,,,,,,7.978,4.231,1.324,,,,,,,,,,,,,,,,,,,,,,,,122.379,,,, +77,1PZ4A,79,LEU,,50.949,46.042,,23.051,26.545,,,,,26.498,,,,,,,6.879,4.829,,1.242,1.415,0.831,0.811,,,,,,,,,,1.381,,,,,,,,,,119.402,,,, +78,1PZ4A,80,PRO,,62.315,32.857,51.725,,,,,,,27.714,,,,,,,,4.488,,1.785,2.634,,3.872,,,3.566,,,,,,,,,,,1.967,2.1,,,,,,,,, +79,1PZ4A,81,ALA,,55.561,17.814,,,,,,,,,,,,,,,9.895,3.802,1.318,,,,,,,,,,,,,,,,,,,,,,,,129.605,,,, +80,1PZ4A,82,LYS,,60.08,32.225,29.154,,,41.78,,,,26.143,,,,,,,9.527,4.057,,1.772,1.824,,1.565,,,1.629,,,2.93,2.93,,,,,,,1.339,1.553,,,,,114.995,,,, +81,1PZ4A,83,GLU,,58.541,29.331,,,,,,,,35.919,,,,,,,6.982,4.226,,2.021,2.015,,,,,,,,,,,,,,,,2.179,2.241,,,,,119.491,,,, +82,1PZ4A,84,ALA,,55.495,18.182,,,,,,,,,,,,,,,7.907,3.818,1.342,,,,,,,,,,,,,,,,,,,,,,,,120.85,,,, +83,1PZ4A,85,MET,,59.463,32.507,,,,,,,,32.582,,,,,,,8.147,4.264,,2.47,2.744,,,,,,,,,,,,,,,,2.478,2.464,,,,,115.626,,,, +84,1PZ4A,86,ALA,,54.942,18.284,,,,,,,,,,,,,,,7.973,4.212,1.579,,,,,,,,,,,,,,,,,,,,,,,,123.085,,,, +85,1PZ4A,87,GLN,,55.036,28.821,,,,,,,,33.787,,,,,,,7.651,4.376,,1.758,2.414,,,,,,,,,,7.498,6.664,,,,,2.391,2.605,,,,,114.102,,,,110.356 +86,1PZ4A,88,ASP,,55.975,38.897,,,,,,,,,,,,,,,8.112,4.503,,2.752,3.065,,,,,,,,,,,,,,,,,,,,,,116.119,,,, +87,1PZ4A,89,LYS,,55.493,33.527,28.991,,,42.113,,,,25.394,,,,,,,8.385,4.44,,1.573,2.123,,1.61,,,1.61,,,2.987,2.952,,,,,,,1.411,1.455,,,,,113.392,,,, +88,1PZ4A,90,MET,,55.297,37.391,,,,,,,,31.025,,,,,,,7.227,4.867,,1.792,1.837,,,,,,,,,,,,,,,,2.09,2.256,,,,,116.107,,,, +89,1PZ4A,91,GLU,,54.943,32.709,,,,,,,,36.188,,,,,,,8.71,4.739,,2.041,1.885,,,,,,,,,,,,,,,,2.174,2.227,,,,,124.826,,,, +90,1PZ4A,92,VAL,,60.442,34.316,,,,,,,,,22.328,21.767,,,,,8.843,5.154,1.954,,,,,,,,,,,,,,,0.844,,,0.902,,,,,,122.47,,,, +91,1PZ4A,93,ASP,,52.384,44.868,,,,,,,,,,,,,,,9.077,4.993,,2.548,2.519,,,,,,,,,,,,,,,,,,,,,,126.689,,,, +92,1PZ4A,94,GLY,,44.767,,,,,,,,,,,,,,,,8.463,4.027,,,,,,,,,,,,,,,,,,,,,,,,,109.83,,,, +93,1PZ4A,95,GLN,,55.025,27.228,,,,,,,,33.85,,,,,,,8.333,4.451,,1.784,2.028,,,,,,,,,,7.641,6.828,,,,,2.268,2.38,,,,,123.743,,,,111.361 +94,1PZ4A,96,VAL,,66.042,31.964,,,,,,,,,20.505,21.518,,,,,7.861,3.261,1.979,,,,,,,,,,,,,,,0.916,,,0.961,,,,,,125.239,,,, +95,1PZ4A,97,GLU,,58.943,28.14,,,,,,,,36.087,,,,,,,9.286,4.083,,2.036,2.145,,,,,,,,,,,,,,,,2.294,2.362,,,,,116.347,,,, +96,1PZ4A,98,LEU,,56.378,40.832,,26.118,19.348,,,,,25.967,,,,,,,7.803,3.996,,1.118,1.584,0.278,0.061,,,,,,,,,,1.495,,,,,,,,,,115.579,,,, +97,1PZ4A,99,ILE,,64.533,36.96,,15.083,,,,,,,25.626,18.093,,,,,8.308,3.876,1.693,,,0.507,,,,,,,,,,,,,1.083,1.072,0.764,,,,,,118.177,,,, +98,1PZ4A,100,PHE,,59.642,37.29,,129.58,,,131.037,,,,,,,129.11,,,6.728,4.453,,2.872,3.571,7.367,7.367,,,,,7.333,7.333,,,,,,,,,,,6.729,,,118.152,,,, +99,1PZ4A,101,LEU,,56.08,42.299,,21.114,21.921,,,,,26.419,,,,,,,7.23,4.266,,1.75,1.947,1.025,1.031,,,,,,,,,,1.18,,,,,,,,,,116.39,,,, +100,1PZ4A,102,LEU,,55.007,42.591,,21.397,24.46,,,,,21.467,,,,,,,7.295,4.444,,1.41,1.967,0.532,-0.01,,,,,,,,,,1.036,,,,,,,,,,111.141,,,, +101,1PZ4A,103,GLU,,61.664,28.286,,,,,,,,38.192,,,,,,,7.078,4.018,,2.284,2.237,,,,,,,,,,,,,,,,2.517,2.24,,,,,117.3,,,, +102,1PZ4A,104,PRO,,65.05,31.213,50.916,,,,,,,27.67,,,,,,,,4.309,,0.933,2.128,,3.729,,,3.5,,,,,,,,,,,1.767,1.839,,,,,,,,, +103,1PZ4A,105,PHE,,58.705,40.097,,129.444,,,130.104,,,,,,,127.938,,,7.522,4.447,,2.939,3.098,7.299,7.299,,,,,7.394,7.394,,,,,,,,,,,7.167,,,111.735,,,, +104,1PZ4A,106,ILE,,66.626,37.894,,14.056,,,,,,,30.053,16.646,,,,,7.784,3.357,1.857,,,0.988,,,,,,,,,,,,,1.891,0.768,0.755,,,,,,125.031,,,, +105,1PZ4A,107,ALA,,53.967,18.091,,,,,,,,,,,,,,,8.324,4.107,1.361,,,,,,,,,,,,,,,,,,,,,,,,120.526,,,, +106,1PZ4A,108,SER,,58.911,64.367,,,,,,,,,,,,,,,7.645,4.459,,4.093,4.187,,,,,,,,,,,,,,,,,,,,,,111.756,,,, +107,1PZ4A,109,LEU,,54.916,40.701,,22.365,22.418,,,,,26.099,,,,,,,7.397,4.214,,1.171,1.998,0.525,0.545,,,,,,,,,,1.888,,,,,,,,,,122.289,,,, +108,1PZ4A,110,LYS,,57.885,33.939,28.78,,,,,,,24.389,,,,,,,7.575,4.082,,1.666,1.77,,1.611,,,1.61,,,,,,,,,,,1.332,1.502,,,,,126.036,,,, diff --git a/train_model/test_targets/1Q2UA.csv b/train_model/test_targets/1Q2UA.csv index d4c6b76..079d0d9 100644 --- a/train_model/test_targets/1Q2UA.csv +++ b/train_model/test_targets/1Q2UA.csv @@ -1,190 +1,187 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1Q2UA,MET,1,,,,,, -1Q2UA,ALA,2,,,,,, -1Q2UA,SER,3,,,,59.06,64.43, -1Q2UA,LYS,4,8.85,,175.85,55.02,33.58,123.11 -1Q2UA,ARG,5,9.86,,175.73,55.09,34.81,119.38 -1Q2UA,ALA,6,9.19,,174.08,49.85,25.69,123.46 -1Q2UA,LEU,7,8.23,,174.11,53.2,42.69,124.17 -1Q2UA,VAL,8,8.76,,174.37,60.83,32.95,127.45 -1Q2UA,ILE,9,7.54,,173.16,62.65,37.3,125.53 -1Q2UA,LEU,10,9.08,,173.36,53.99,44.16,130.33 -1Q2UA,ALA,11,9.69,,176.43,49.34,,134.44 -1Q2UA,LYS,12,8.71,,176.97,58.47,31.93,120.36 -1Q2UA,GLY,13,8.49,,175.92,45.05,,108.19 -1Q2UA,ALA,14,8.22,,176.7,,, -1Q2UA,GLU,15,7.65,,179.29,56.97,29.89,126.11 -1Q2UA,GLU,16,,,180.65,,, -1Q2UA,MET,17,9.59,,177.64,61.24,33.27,123.11 -1Q2UA,GLU,18,7.19,,174.38,56.45,28.39, -1Q2UA,THR,19,7.26,,175.71,66.01,68.73,110.78 -1Q2UA,VAL,20,,,176.6,67.08,31.72, -1Q2UA,ILE,21,8.11,,174.49,67.08,35.44,116.69 -1Q2UA,PRO,22,,,177.78,66.19,29.96, -1Q2UA,VAL,23,7.05,,175.94,68.23,31.81,115.24 -1Q2UA,ASP,24,8.29,,176.54,57.01,38.76,116.91 -1Q2UA,VAL,25,8.55,,177.32,68.15,31.08,115.42 -1Q2UA,MET,26,8.38,,178.51,61.18,33.67,113.96 -1Q2UA,ARG,27,8.24,,182.44,61.17,29.34,119.92 -1Q2UA,ARG,28,8.94,,177.84,59.63,,122.53 -1Q2UA,ALA,29,7.45,,176.44,51.91,20.88,118.83 -1Q2UA,GLY,30,7.86,,175.06,45.46,,105.58 -1Q2UA,ILE,31,7.68,,175.92,61.29,38.0,122.94 -1Q2UA,LYS,32,8.65,,175.89,55.71,31.42,128.63 -1Q2UA,VAL,33,9.5,,175.69,60.9,33.02,131.26 -1Q2UA,THR,34,9.12,,172.86,62.09,70.41,126.0 -1Q2UA,VAL,35,10.1,,174.47,62.17,,131.09 -1Q2UA,ALA,36,9.17,,176.56,49.0,21.95,132.13 -1Q2UA,GLY,37,9.13,,174.76,44.54,,110.03 -1Q2UA,LEU,38,8.42,,177.39,58.65,,130.22 -1Q2UA,ALA,39,8.74,,176.7,51.7,18.92,118.07 -1Q2UA,GLY,40,7.37,,173.22,44.89,,105.35 -1Q2UA,LYS,41,8.81,,175.27,55.99,32.8, -1Q2UA,ASP,42,7.79,,172.89,53.78,39.14,119.29 -1Q2UA,PRO,43,,,176.1,63.84,32.2, -1Q2UA,VAL,44,8.87,,174.05,62.22,34.04,124.78 -1Q2UA,GLN,45,,,175.92,56.65,28.22, -1Q2UA,CYS,46,8.84,,174.92,61.96,28.16, -1Q2UA,SER,47,9.12,,174.94,62.07,63.43,118.58 -1Q2UA,ARG,48,,,174.27,55.72,27.17, -1Q2UA,ASP,49,7.7,,176.48,56.91,38.48,108.59 -1Q2UA,VAL,50,7.88,,174.37,64.52,30.44,122.35 -1Q2UA,VAL,51,9.23,,175.49,61.48,32.72,131.31 -1Q2UA,ILE,52,8.29,,176.31,57.92,41.51, -1Q2UA,CYS,53,8.56,,172.97,58.72,27.72,126.17 -1Q2UA,PRO,54,,,175.0,62.75,32.48, -1Q2UA,ASP,55,8.96,,176.38,57.1,42.78,119.23 -1Q2UA,ALA,56,7.74,,176.61,50.85,23.14,116.28 -1Q2UA,SER,57,9.42,,174.87,57.31,64.6,116.23 -1Q2UA,LEU,58,8.66,,177.39,58.34,41.05,124.15 -1Q2UA,GLU,59,8.31,,178.3,59.62,29.06,117.85 -1Q2UA,ASP,60,7.58,,179.4,57.08,40.03,117.9 -1Q2UA,ALA,61,8.67,,182.57,54.68,18.64,122.24 -1Q2UA,LYS,62,8.89,,177.89,59.59,31.75,120.68 -1Q2UA,LYS,63,7.22,,177.13,57.81,,117.27 -1Q2UA,GLU,64,7.19,,,55.13,29.56, -1Q2UA,GLY,65,7.27,,171.49,44.5,,106.28 -1Q2UA,PRO,66,,,,62.27,34.74, -1Q2UA,TYR,67,9.45,,175.43,58.27,40.26,118.39 -1Q2UA,ASP,68,8.7,,175.77,58.06,42.79,122.23 -1Q2UA,VAL,69,7.66,,171.55,59.51,33.83,111.54 -1Q2UA,VAL,70,7.51,,173.6,61.17,33.76,127.85 -1Q2UA,VAL,71,9.42,,174.33,61.05,33.55, -1Q2UA,LEU,72,9.32,,173.97,50.86,,126.34 -1Q2UA,PRO,73,,,174.57,61.84,, -1Q2UA,GLY,74,6.87,,,,, -1Q2UA,GLY,75,9.24,,177.38,44.51,,116.69 -1Q2UA,ASN,76,,,,,, -1Q2UA,LEU,77,9.05,,178.64,57.3,40.45,121.26 -1Q2UA,GLY,78,6.47,,176.55,48.32,,106.28 -1Q2UA,ALA,79,8.42,,180.49,55.43,17.89,120.91 -1Q2UA,GLN,80,7.73,,178.23,59.6,27.72,121.83 -1Q2UA,ASN,81,8.31,,179.57,56.56,38.04,117.91 -1Q2UA,LEU,82,8.66,,180.27,58.42,42.62,118.89 -1Q2UA,SER,83,8.23,,172.95,62.59,63.46,116.21 -1Q2UA,GLU,84,7.32,,176.62,56.22,30.32,117.21 -1Q2UA,SER,85,6.9,,175.63,57.3,63.28,111.71 -1Q2UA,ALA,86,9.12,,179.7,54.66,17.95,134.09 -1Q2UA,ALA,87,7.88,,180.59,54.69,17.97,121.49 -1Q2UA,VAL,88,7.55,,176.69,66.33,30.82,118.51 -1Q2UA,LYS,89,7.06,,177.4,60.95,30.91,120.45 -1Q2UA,GLU,90,7.48,,179.69,59.5,29.53,115.01 -1Q2UA,ILE,91,7.68,,178.81,64.1,38.2,119.27 -1Q2UA,LEU,92,8.55,,178.49,57.89,41.54,119.46 -1Q2UA,LYS,93,8.7,,179.84,58.36,31.44,119.75 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-1Q2UA,HIS,138,8.73,,171.52,56.11,27.45,115.46 -1Q2UA,TYR,139,7.11,,174.77,56.48,43.57,113.52 -1Q2UA,THR,140,8.53,,172.74,62.11,70.62,116.39 -1Q2UA,TYR,141,8.94,,175.09,59.97,39.69,126.58 -1Q2UA,SER,142,7.84,,172.7,54.9,65.55,122.18 -1Q2UA,GLU,143,8.54,,175.83,55.01,29.0,122.06 -1Q2UA,ASN,144,7.88,,174.13,53.67,38.55,119.88 -1Q2UA,ARG,145,8.21,,177.92,60.8,30.74,116.58 -1Q2UA,VAL,146,7.77,,172.93,61.78,34.62,117.26 -1Q2UA,GLU,147,9.23,,173.02,53.75,32.62,127.62 -1Q2UA,LYS,148,8.78,,174.43,56.04,,127.79 -1Q2UA,ASP,149,8.81,,176.46,53.19,42.77,128.48 -1Q2UA,GLY,150,8.87,,174.58,47.59,,115.3 -1Q2UA,LEU,151,8.91,,174.6,54.82,40.49,128.49 -1Q2UA,ILE,152,7.79,,174.71,59.43,36.6,118.71 -1Q2UA,LEU,153,9.33,,176.17,54.34,45.83,134.96 -1Q2UA,THR,154,9.73,,174.42,58.91,73.25,115.59 -1Q2UA,SER,155,7.29,,175.76,56.29,,108.36 -1Q2UA,ARG,156,6.82,,175.16,62.31,33.22, -1Q2UA,GLY,157,8.65,,171.44,47.5,,102.12 -1Q2UA,PRO,158,,,179.94,66.63,32.71, -1Q2UA,GLY,159,9.48,,174.61,,,102.45 -1Q2UA,THR,160,8.02,,176.29,62.06,68.48,109.91 -1Q2UA,SER,161,7.83,,176.56,,,117.52 -1Q2UA,PHE,162,8.58,,177.7,63.69,38.38,119.63 -1Q2UA,GLU,163,8.44,,179.54,60.38,29.38,120.45 -1Q2UA,PHE,164,8.79,,175.21,59.87,39.97,120.78 -1Q2UA,ALA,165,8.41,,179.33,55.19,19.21,119.69 -1Q2UA,LEU,166,8.72,,178.73,57.84,40.36,116.63 -1Q2UA,ALA,167,8.04,,181.11,54.96,18.13,123.45 -1Q2UA,ILE,168,7.58,,177.31,66.08,37.56,120.61 -1Q2UA,VAL,169,7.83,,177.77,67.28,30.82,117.66 -1Q2UA,GLU,170,8.76,,178.8,59.53,39.08,120.04 -1Q2UA,ALA,171,7.84,,178.94,54.8,29.13,120.97 -1Q2UA,LEU,172,7.85,,177.59,57.3,,115.59 -1Q2UA,ASN,173,8.96,,176.36,53.41,41.34,114.82 -1Q2UA,GLY,174,7.93,,174.25,45.07,,110.39 -1Q2UA,LYS,175,8.69,,178.82,59.95,32.61,118.19 -1Q2UA,GLU,176,8.78,,179.55,60.0,28.01,121.26 -1Q2UA,VAL,177,8.04,,178.2,66.01,31.0,120.85 -1Q2UA,ALA,178,7.5,,178.47,56.05,17.58,119.98 -1Q2UA,ALA,179,8.01,,181.07,55.43,17.85,118.71 -1Q2UA,GLN,180,7.91,,179.39,58.57,28.1,118.83 -1Q2UA,VAL,181,8.19,,177.38,64.56,31.36,118.54 -1Q2UA,LYS,182,8.05,,179.46,59.5,32.86, -1Q2UA,ALA,183,7.33,,177.34,57.41,15.57,121.54 -1Q2UA,PRO,184,,,178.91,64.7,31.25, -1Q2UA,LEU,185,7.86,,176.63,56.42,41.13,115.94 -1Q2UA,VAL,186,7.79,,175.9,63.47,28.88,116.92 -1Q2UA,LEU,187,8.46,,177.22,54.75,42.24,120.48 -1Q2UA,LYS,188,8.4,,,,, -1Q2UA,ASP,189,8.53,,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1Q2UA,3,SER,,58.73,64.1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +1,1Q2UA,4,LYS,175.66,54.69,33.25,,,,,,,,,,,,,,,8.85,,,,,,,,,,,,,,,,,,,,,,,,,,123.27,,,, +2,1Q2UA,5,ARG,175.54,54.76,34.48,,,,,,,,,,,,,,,9.86,,,,,,,,,,,,,,,,,,,,,,,,,,119.54,,,, +3,1Q2UA,6,ALA,173.89,49.52,25.36,,,,,,,,,,,,,,,9.19,,,,,,,,,,,,,,,,,,,,,,,,,,123.62,,,, +4,1Q2UA,7,LEU,173.92,52.87,42.36,,,,,,,,,,,,,,,8.23,,,,,,,,,,,,,,,,,,,,,,,,,,124.33,,,, 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+156,1Q2UA,160,THR,176.1,61.73,68.15,,,,,,,,,,,,,,,8.02,,,,,,,,,,,,,,,,,,,,,,,,,,110.07,,,, +157,1Q2UA,161,SER,176.37,,,,,,,,,,,,,,,,,7.83,,,,,,,,,,,,,,,,,,,,,,,,,,117.68,,,, +158,1Q2UA,162,PHE,177.51,63.36,38.05,,,,,,,,,,,,,,,8.58,,,,,,,,,,,,,,,,,,,,,,,,,,119.79,,,, +159,1Q2UA,163,GLU,179.35,60.05,29.05,,,,,,,,,,,,,,,8.44,,,,,,,,,,,,,,,,,,,,,,,,,,120.61,,,, +160,1Q2UA,164,PHE,175.02,59.54,39.64,,,,,,,,,,,,,,,8.79,,,,,,,,,,,,,,,,,,,,,,,,,,120.94,,,, +161,1Q2UA,165,ALA,179.14,54.86,18.88,,,,,,,,,,,,,,,8.41,,,,,,,,,,,,,,,,,,,,,,,,,,119.85,,,, +162,1Q2UA,166,LEU,178.54,57.51,40.03,,,,,,,,,,,,,,,8.72,,,,,,,,,,,,,,,,,,,,,,,,,,116.79,,,, +163,1Q2UA,167,ALA,180.92,54.63,17.8,,,,,,,,,,,,,,,8.04,,,,,,,,,,,,,,,,,,,,,,,,,,123.61,,,, +164,1Q2UA,168,ILE,177.12,65.75,37.23,,,,,,,,,,,,,,,7.58,,,,,,,,,,,,,,,,,,,,,,,,,,120.77,,,, +165,1Q2UA,169,VAL,177.58,66.95,30.49,,,,,,,,,,,,,,,7.83,,,,,,,,,,,,,,,,,,,,,,,,,,117.82,,,, 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+176,1Q2UA,180,GLN,179.2,58.24,27.77,,,,,,,,,,,,,,,7.91,,,,,,,,,,,,,,,,,,,,,,,,,,118.99,,,, +177,1Q2UA,181,VAL,177.19,64.23,31.03,,,,,,,,,,,,,,,8.19,,,,,,,,,,,,,,,,,,,,,,,,,,118.7,,,, +178,1Q2UA,182,LYS,179.27,59.17,32.53,,,,,,,,,,,,,,,8.05,,,,,,,,,,,,,,,,,,,,,,,,,,117.77,,,, +179,1Q2UA,183,ALA,177.15,57.08,15.24,,,,,,,,,,,,,,,7.33,,,,,,,,,,,,,,,,,,,,,,,,,,121.7,,,, +180,1Q2UA,184,PRO,178.72,64.37,30.92,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +181,1Q2UA,185,LEU,176.44,56.09,40.8,,,,,,,,,,,,,,,7.86,,,,,,,,,,,,,,,,,,,,,,,,,,116.1,,,, +182,1Q2UA,186,VAL,175.71,63.14,28.55,,,,,,,,,,,,,,,7.79,,,,,,,,,,,,,,,,,,,,,,,,,,117.08,,,, +183,1Q2UA,187,LEU,177.03,54.42,41.91,,,,,,,,,,,,,,,8.46,,,,,,,,,,,,,,,,,,,,,,,,,,120.64,,,, +184,1Q2UA,188,LYS,175.83,56.49,32.53,,,,,,,,,,,,,,,8.4,,,,,,,,,,,,,,,,,,,,,,,,,,122.86,,,, +185,1Q2UA,189,ASP,175.8,54.28,41.16,,,,,,,,,,,,,,,8.53,,,,,,,,,,,,,,,,,,,,,,,,,,124.08,,,, diff --git a/train_model/test_targets/1QE6C.csv b/train_model/test_targets/1QE6C.csv index 8d549c4..069d333 100644 --- a/train_model/test_targets/1QE6C.csv +++ b/train_model/test_targets/1QE6C.csv @@ -1,68 +1,73 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1QE6C,ARG,6,8.24,4.92,,,, -1QE6C,CYS,7,8.07,4.69,,,, -1QE6C,GLN,8,11.94,4.24,,,, -1QE6C,CYS,9,9.58,4.76,,,, -1QE6C,ILE,10,8.58,4.18,,,, -1QE6C,LYS,11,7.75,4.69,,,, -1QE6C,THR,12,8.29,4.59,,,, -1QE6C,TYR,13,8.95,4.73,,,, -1QE6C,SER,14,8.15,4.87,,,, -1QE6C,LYS,15,6.29,4.57,,,, -1QE6C,PRO,16,,1.63,,,, -1QE6C,PHE,17,5.86,4.96,,,, -1QE6C,HIS,18,8.59,4.67,,,, -1QE6C,PRO,19,,4.44,,,, -1QE6C,LYS,20,11.53,4.3,,,, -1QE6C,PHE,21,7.79,4.59,,,, -1QE6C,ILE,22,7.82,3.7,,,, -1QE6C,LYS,23,8.72,4.98,,,, -1QE6C,GLU,24,7.69,5.4,,,, -1QE6C,LEU,25,8.96,4.97,,,, -1QE6C,ARG,26,9.33,5.74,,,, -1QE6C,VAL,27,9.42,5.12,,,, -1QE6C,ILE,28,9.38,4.67,,,, -1QE6C,GLU,29,8.39,4.47,,,, -1QE6C,SER,30,7.67,4.2,,,, -1QE6C,GLY,31,8.21,,,,, -1QE6C,PRO,32,,,,,, -1QE6C,CYS,33,,,,,, -1QE6C,CYS,34,,,,,, -1QE6C,ALA,35,8.73,4.23,,,, -1QE6C,ASN,36,7.41,5.14,,,, -1QE6C,THR,37,9.07,4.59,,,, -1QE6C,GLU,38,8.48,4.98,,,, -1QE6C,ILE,39,8.71,4.9,,,, -1QE6C,ILE,40,9.32,5.09,,,, -1QE6C,VAL,41,9.26,5.39,,,, -1QE6C,LYS,42,8.37,5.2,,,, -1QE6C,LEU,43,8.93,5.45,,,, -1QE6C,SER,44,9.32,4.11,,,, -1QE6C,ASP,45,7.33,4.61,,,, -1QE6C,GLY,46,7.99,,,,, -1QE6C,ARG,47,7.88,4.1,,,, -1QE6C,GLU,48,8.09,5.38,,,, -1QE6C,LEU,49,8.86,4.76,,,, -1QE6C,CYS,50,8.65,5.9,,,, -1QE6C,LEU,51,8.29,4.97,,,, -1QE6C,ASP,52,9.17,4.81,,,, -1QE6C,PRO,53,,4.02,,,, -1QE6C,LYS,54,8.03,4.03,,,, -1QE6C,GLU,55,7.39,4.26,,,, -1QE6C,ASN,56,8.96,4.12,,,, -1QE6C,TRP,57,9.14,4.29,,,, -1QE6C,VAL,58,5.8,2.7,,,, -1QE6C,GLN,59,7.38,3.6,,,, -1QE6C,ARG,60,7.93,4.21,,,, -1QE6C,VAL,61,8.47,3.91,,,, -1QE6C,VAL,62,8.38,3.62,,,, -1QE6C,GLU,63,7.54,3.93,,,, -1QE6C,LYS,64,8.13,4.02,,,, -1QE6C,PHE,65,8.5,4.23,,,, -1QE6C,LEU,66,8.41,3.43,,,, -1QE6C,LYS,67,7.89,3.89,,,, -1QE6C,ARG,68,7.49,4.04,,,, -1QE6C,ALA,69,8.53,3.98,,,, -1QE6C,GLU,70,8.12,3.82,,,, -1QE6C,ASN,71,7.43,4.75,,,, -1QE6C,SER,72,7.67,4.15,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1QE6C,1,SER,,,,,,,,,,,,,,,,,,,4.16,,4.01,4.01,,,,,,,,,,,,,,,,,,,,,,,,,, +1,1QE6C,2,ALA,,,,,,,,,,,,,,,,,,8.22,4.39,1.43,,,,,,,,,,,,,,,,,,,,,,,,,,,, +2,1QE6C,3,LYS,,,,,,,,,,,,,,,,,,8.22,4.25,,1.77,1.77,,,,,,,,,,,,,,,,,,,,,,,,,, +3,1QE6C,4,GLU,,,,,,,,,,,,,,,,,,8.24,4.3,,1.95,2.02,,,,,,,,,,,,,,,,2.25,2.25,,,,,,,,, +4,1QE6C,5,LEU,,,,,,,,,,,,,,,,,,8.13,4.42,,1.54,1.69,0.82,0.9,,,,,,,,,,1.61,,,,,,,,,,,,,, +5,1QE6C,6,ARG,,,,,,,,,,,,,,,,,,8.24,4.92,,1.8,2.1,,3.2,,,3.2,7.18,,,,,,,,,,1.58,1.58,,,,,,,,, +6,1QE6C,7,CYS,,,,,,,,,,,,,,,,,,8.07,4.69,,2.72,4.04,,,,,,,,,,,,,,,,,,,,,,,,,, +7,1QE6C,8,GLN,,,,,,,,,,,,,,,,,,11.94,4.24,,2.03,2.14,,,,,,,,,,6.63,7.55,,,,,2.3,2.41,,,,,,,,, +8,1QE6C,9,CYS,,,,,,,,,,,,,,,,,,9.58,4.76,,2.72,3.4,,,,,,,,,,,,,,,,,,,,,,,,,, +9,1QE6C,10,ILE,,,,,,,,,,,,,,,,,,8.58,4.18,1.94,,,0.89,,,,,,,,,,,,,1.25,1.49,0.96,,,,,,,,,, +10,1QE6C,11,LYS,,,,,,,,,,,,,,,,,,7.75,4.69,,1.87,1.94,,1.77,,,1.77,,,3.06,3.06,,,,,,,1.44,1.49,,,,,,,,, +11,1QE6C,12,THR,,,,,,,,,,,,,,,,,,8.29,4.59,4.21,,,,,,,,,,,,,,,,,,1.04,,,,,,,,,, +12,1QE6C,13,TYR,,,,,,,,,,,,,,,,,,8.95,4.73,,3.18,3.18,7.36,7.36,,,,,7.19,7.19,,,,,,,,,,,,,,,,,, +13,1QE6C,14,SER,,,,,,,,,,,,,,,,,,8.15,4.87,,3.99,4.02,,,,,,,,,,,,,,,,,,,,,,,,,, +14,1QE6C,15,LYS,,,,,,,,,,,,,,,,,,6.29,4.57,,1.47,1.64,,1.66,,,1.66,,,2.96,2.96,,,,,,,1.23,1.23,,,,,,,,, +15,1QE6C,16,PRO,,,,,,,,,,,,,,,,,,,1.63,,1.07,1.21,,3.17,,,3.5,,,,,,,,,,,0.17,1.45,,,,,,,,, +16,1QE6C,17,PHE,,,,,,,,,,,,,,,,,,5.86,4.96,,3.16,3.23,7.68,7.68,,,,,7.34,7.34,,,,,,,,,,,7.17,,,,,,, +17,1QE6C,18,HIS,,,,,,,,,,,,,,,,,,8.59,4.67,,3.17,3.29,,7.23,,,,,7.83,,,,,,,,,,,,,,,,,,, +18,1QE6C,19,PRO,,,,,,,,,,,,,,,,,,,4.44,,2.13,2.56,,2.82,,,3.98,,,,,,,,,,,1.93,1.98,,,,,,,,, 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+41,1QE6C,42,LYS,,,,,,,,,,,,,,,,,,8.37,5.2,,1.58,1.75,,1.59,,,1.59,,,2.88,2.88,,,,,,,1.33,1.33,,,,,,,,, +42,1QE6C,43,LEU,,,,,,,,,,,,,,,,,,8.93,5.45,,1.5,2.13,0.29,0.33,,,,,,,,,,1.32,,,,,,,,,,,,,, +43,1QE6C,44,SER,,,,,,,,,,,,,,,,,,9.32,4.11,,3.93,4.19,,,,,,,,,,,,,,,,,,,,,,,,,, +44,1QE6C,45,ASP,,,,,,,,,,,,,,,,,,7.33,4.61,,2.5,3.04,,,,,,,,,,,,,,,,,,,,,,,,,, +45,1QE6C,46,GLY,,,,,,,,,,,,,,,,,,7.99,3.8649999999999998,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +46,1QE6C,47,ARG,,,,,,,,,,,,,,,,,,7.88,4.1,,1.31,1.83,,2.86,,,3.19,8.04,,,,,,,,,,1.57,1.57,,,,,,,,, +47,1QE6C,48,GLU,,,,,,,,,,,,,,,,,,8.09,5.38,,1.8,1.9,,,,,,,,,,,,,,,,2.1,2.1,,,,,,,,, +48,1QE6C,49,LEU,,,,,,,,,,,,,,,,,,8.86,4.76,,1.31,1.4,0.1,0.5,,,,,,,,,,1.13,,,,,,,,,,,,,, +49,1QE6C,50,CYS,,,,,,,,,,,,,,,,,,8.65,5.9,,3.15,4.07,,,,,,,,,,,,,,,,,,,,,,,,,, +50,1QE6C,51,LEU,,,,,,,,,,,,,,,,,,8.29,4.97,,1.27,1.5,0.8,0.8,,,,,,,,,,1.02,,,,,,,,,,,,,, +51,1QE6C,52,ASP,,,,,,,,,,,,,,,,,,9.17,4.81,,2.56,2.97,,,,,,,,,,,,,,,,,,,,,,,,,, +52,1QE6C,53,PRO,,,,,,,,,,,,,,,,,,,4.02,,3.25,3.4,,4.15,,,4.22,,,,,,,,,,,1.84,1.97,,,,,,,,, +53,1QE6C,54,LYS,,,,,,,,,,,,,,,,,,8.03,4.03,,1.85,1.85,,1.74,,,1.74,,,3.06,3.06,,,,,,,1.48,1.48,,,,,,,,, +54,1QE6C,55,GLU,,,,,,,,,,,,,,,,,,7.39,4.26,,1.64,1.83,,,,,,,,,,,,,,,,2.22,2.39,,,,,,,,, +55,1QE6C,56,ASN,,,,,,,,,,,,,,,,,,8.96,4.12,,2.84,2.99,,,6.94,7.67,,,,,,,,,,,,,,,,,,,,,, +56,1QE6C,57,TRP,,,,,,,,,,,,,,,,,,9.14,4.29,,3.27,3.51,7.61,,,,,,10.12,,7.3,,,,,,,,,7.0,,7.28,6.21,,,,, +57,1QE6C,58,VAL,,,,,,,,,,,,,,,,,,5.8,2.7,1.93,,,,,,,,,,,,,,,0.42,,,0.33,,,,,,,,,, +58,1QE6C,59,GLN,,,,,,,,,,,,,,,,,,7.38,3.6,,2.05,4.04,,,,,,,,,,6.62,7.93,,,,,1.93,2.57,,,,,,,,, +59,1QE6C,60,ARG,,,,,,,,,,,,,,,,,,7.93,4.21,,1.92,2.04,,3.26,,,3.26,,,,,,,,,,,1.79,1.79,,,,,,,,, +60,1QE6C,61,VAL,,,,,,,,,,,,,,,,,,8.47,3.91,2.28,,,,,,,,,,,,,,,1.13,,,1.21,,,,,,,,,, +61,1QE6C,62,VAL,,,,,,,,,,,,,,,,,,8.38,3.62,2.17,,,,,,,,,,,,,,,0.93,,,0.93,,,,,,,,,, +62,1QE6C,63,GLU,,,,,,,,,,,,,,,,,,7.54,3.93,,2.16,2.24,,,,,,,,,,,,,,,,2.4,2.4,,,,,,,,, +63,1QE6C,64,LYS,,,,,,,,,,,,,,,,,,8.13,4.02,,1.85,2.0,,1.69,,,1.69,,,3.0,3.0,,,,,,,1.59,2.06,,,,,,,,, +64,1QE6C,65,PHE,,,,,,,,,,,,,,,,,,8.5,4.23,,3.21,3.27,7.14,7.14,,,,,7.2,7.2,,,,,,,,,,,6.93,,,,,,, +65,1QE6C,66,LEU,,,,,,,,,,,,,,,,,,8.41,3.43,,1.6,1.68,0.86,0.86,,,,,,,,,,1.68,,,,,,,,,,,,,, +66,1QE6C,67,LYS,,,,,,,,,,,,,,,,,,7.89,3.89,,1.8,1.85,,1.64,,,1.64,,,2.95,2.95,,,,,,,1.49,1.53,,,,,,,,, +67,1QE6C,68,ARG,,,,,,,,,,,,,,,,,,7.49,4.04,,1.83,1.96,,3.0,,,3.0,,,,,,,,,,,1.41,1.69,,,,,,,,, +68,1QE6C,69,ALA,,,,,,,,,,,,,,,,,,8.53,3.98,0.81,,,,,,,,,,,,,,,,,,,,,,,,,,,, +69,1QE6C,70,GLU,,,,,,,,,,,,,,,,,,8.12,3.82,,2.04,2.1,,,,,,,,,,,,,,,,2.57,2.57,,,,,,,,, +70,1QE6C,71,ASN,,,,,,,,,,,,,,,,,,7.43,4.75,,2.65,2.99,,,6.94,7.66,,,,,,,,,,,,,,,,,,,,,, +71,1QE6C,72,SER,,,,,,,,,,,,,,,,,,7.67,4.14,,3.9,3.9,,,,,,,,,,,,,,,,,,,,,,,,,, diff --git a/train_model/test_targets/1QG7A.csv b/train_model/test_targets/1QG7A.csv index 4ee81b7..874f20d 100644 --- a/train_model/test_targets/1QG7A.csv +++ b/train_model/test_targets/1QG7A.csv @@ -1,63 +1,69 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1QG7A,SER,6,8.13,4.34,173.93,58.35,63.79,116.15 -1QG7A,TYR,7,7.97,4.51,175.26,57.93,38.88,122.21 -1QG7A,ARG,8,8.11,4.25,175.66,56.03,30.8,122.18 -1QG7A,CYS,9,8.1,4.91,173.36,53.05,40.14,121.27 -1QG7A,PRO,10,,4.27,177.45,64.78,32.43, -1QG7A,CYS,11,8.24,4.82,173.95,53.35,39.52,114.15 -1QG7A,ARG,12,,3.98,174.95,57.21,31.02, -1QG7A,PHE,13,7.52,4.48,173.97,55.89,40.97,116.17 -1QG7A,PHE,14,8.3,4.79,174.99,55.48,41.14,119.65 -1QG7A,GLU,15,8.9,4.52,176.49,55.93,30.82,122.92 -1QG7A,SER,16,8.75,4.7,174.02,59.72,63.94,119.59 -1QG7A,HIS,17,9.06,4.87,174.32,56.16,28.19,120.84 -1QG7A,VAL,18,7.21,4.24,173.88,61.53,34.02,119.14 -1QG7A,ALA,19,8.55,4.34,177.26,50.59,19.58,131.43 -1QG7A,ARG,20,7.71,2.58,178.27,59.08,29.09,124.43 -1QG7A,ALA,21,8.13,4.0,177.49,53.73,18.61,117.35 -1QG7A,ASN,22,7.7,4.9,174.63,52.51,40.26,112.79 -1QG7A,VAL,23,7.44,4.39,174.34,62.33,33.7,118.01 -1QG7A,LYS,24,9.24,4.43,174.99,56.4,34.94,124.43 -1QG7A,HIS,25,7.95,4.62,172.9,55.38,31.75,115.36 -1QG7A,LEU,26,8.31,4.99,175.26,54.58,45.52, -1QG7A,LYS,27,9.03,4.57,173.5,54.87,36.28,122.73 -1QG7A,ILE,28,8.52,4.62,175.73,60.04,38.72,123.51 -1QG7A,LEU,29,8.92,4.55,175.75,53.9,43.41,128.87 -1QG7A,ASN,30,8.72,4.95,174.21,52.33,39.15,124.01 -1QG7A,THR,31,8.09,4.62,,59.4,70.38,118.95 -1QG7A,PRO,32,,4.2,176.56,64.37,32.09, -1QG7A,ASN,33,8.5,4.34,174.09,54.87,38.04,113.04 -1QG7A,CYS,34,7.52,4.87,173.62,54.54,44.7,116.29 -1QG7A,ALA,35,8.39,4.2,176.42,52.33,18.89,124.99 -1QG7A,LEU,36,8.0,4.2,175.94,56.48,42.39,121.54 -1QG7A,GLN,37,8.47,4.62,173.32,54.09,32.4,123.26 -1QG7A,ILE,38,9.43,4.71,174.29,60.04,38.82,124.7 -1QG7A,VAL,39,8.87,5.05,174.52,60.03,34.69,124.25 -1QG7A,ALA,40,9.25,5.23,175.7,50.01,23.98,126.14 -1QG7A,ARG,41,8.39,5.12,175.93,53.82,32.23,118.98 -1QG7A,LEU,42,9.0,4.91,178.11,54.25,41.42,125.76 -1QG7A,LYS,43,8.46,3.81,,59.26,33.37,120.48 -1QG7A,ASN,44,8.66,4.43,175.71,55.38,37.43,114.99 -1QG7A,ASN,45,7.53,4.65,175.2,52.69,39.12,115.27 -1QG7A,ASN,46,8.03,4.64,174.56,54.41,39.01,116.41 -1QG7A,ARG,47,7.94,4.2,175.46,57.01,31.71,120.01 -1QG7A,GLN,48,8.64,5.18,175.44,55.38,30.87,123.02 -1QG7A,VAL,49,9.01,4.74,174.3,59.19,35.77,119.71 -1QG7A,CYS,50,8.83,5.6,174.21,56.3,44.62,120.83 -1QG7A,ILE,51,8.65,4.44,173.88,59.59,39.52,122.92 -1QG7A,ASP,52,7.72,3.65,,51.5,42.31,126.51 -1QG7A,PRO,53,,3.99,176.02,63.47,32.19, -1QG7A,LYS,54,8.05,3.95,177.61,56.11,31.6,115.15 -1QG7A,LEU,55,7.17,4.02,178.96,55.7,41.66,120.91 -1QG7A,LYS,56,8.76,3.89,178.9,60.24,32.02,125.44 -1QG7A,TRP,57,7.9,4.61,178.39,58.31,27.88,113.85 -1QG7A,ILE,58,6.29,3.62,176.85,61.53,35.96,123.46 -1QG7A,GLN,59,7.65,3.81,178.68,59.58,27.89,120.84 -1QG7A,GLU,60,8.05,4.07,178.28,59.07,29.82,117.97 -1QG7A,TYR,61,8.0,4.21,177.9,61.2,38.88,121.03 -1QG7A,LEU,62,8.47,3.84,178.42,57.54,41.79,119.05 -1QG7A,GLU,63,7.85,3.96,178.19,59.06,29.64,118.01 -1QG7A,LYS,64,7.64,4.15,177.68,57.7,32.54,117.63 -1QG7A,ALA,65,8.0,4.06,178.37,53.71,19.0,121.22 -1QG7A,LEU,66,7.79,4.27,,55.51,42.26,116.12 -1QG7A,ASN,67,7.91,4.8,173.78,53.36,39.52,118.3 +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1QG7A,3,LYS,174.545,54.299,32.598,28.872,,,42.003,,,,24.854,,,,,,,8.387,4.615,,1.76,1.627,,1.619,,,1.619,,,2.935,2.935,,,,,,,1.432,1.432,,,,,124.63,,,, +1,1QG7A,4,PRO,176.996,63.494,32.161,50.905,,,,,,,27.587,,,,,,,,4.412,,2.247,1.84,,3.809,,,3.599,,,,,,,,,,,1.992,1.992,,,,,,,,, +2,1QG7A,5,VAL,176.376,62.495,32.808,,,,,,,,,21.15,,,,,,8.222,4.054,2.019,,,,,,,,,,,,,,,0.912,,,0.912,,,,,,121.008,,,, +3,1QG7A,6,SER,174.577,58.148,63.87,,,,,,,,,,,,,,,8.266,4.405,,3.78,3.78,,,,,,,,,,,,,,,,,,,,,,119.573,,,, +4,1QG7A,7,LEU,177.341,55.388,42.65,,25.329,,,,,,27.529,,,,,,,8.268,4.316,,1.554,1.471,0.826,0.826,,,,,,,,,,1.58,,,,,,,,,,125.039,,,, +5,1QG7A,8,SER,174.189,58.433,63.87,,,,,,,,,,,,,,,8.131,4.344,,3.736,3.736,,,,,,,,,,,,,,,,,,,,,,116.154,,,, +6,1QG7A,9,TYR,175.52,58.008,38.956,,133.298,,,118.336,,,,,,,,,,7.966,4.506,,3.011,2.865,7.052,7.052,,,,,6.762,6.762,,,,,,,,,,,,,,122.213,,,, +7,1QG7A,10,ARG,175.918,56.104,30.874,43.813,,,,,,,27.122,,,,,,,8.114,4.249,,1.75,1.65,,3.112,,,3.112,,,,,,,,,,,1.488,1.488,,,,,122.182,,,, +8,1QG7A,11,CYS,173.615,53.127,40.218,,,,,,,,,,,,,,,8.103,4.905,,2.677,3.199,,,,,,,,,,,,,,,,,,,,,,121.28,,,, +9,1QG7A,12,PRO,177.703,64.859,32.508,51.274,,,,,,,27.682,,,,,,,,4.271,,2.257,1.832,,3.818,,,3.818,,,,,,,,,,,2.0,2.0,,,,,,,,, +10,1QG7A,13,CYS,174.202,53.429,39.603,,,,,,,,,,,,,,,8.244,4.823,,2.933,2.74,,,,,,,,,,,,,,,,,,,,,,114.161,,,, +11,1QG7A,14,ARG,175.202,57.293,31.098,43.35,,,,,,,26.897,,,,,,,,3.98,,1.518,1.471,,2.947,,,2.947,,,,,,,,,,,1.273,1.181,,,,,,,,, +12,1QG7A,15,PHE,174.226,55.971,41.046,,132.275,,,132.754,,,,,,,129.771,,,7.516,4.483,,3.062,2.782,7.149,7.149,,,,,7.29,7.29,,,,,,,,,,,7.258,,,116.175,,,, +13,1QG7A,16,PHE,175.247,55.559,41.22,,131.888,,,131.53,,,,,,,130.151,,,8.304,4.79,,2.734,2.783,6.968,6.968,,,,,7.261,7.261,,,,,,,,,,,7.2,,,119.656,,,, +14,1QG7A,17,GLU,176.747,56.012,30.894,,,,,,,,36.376,,,,,,,8.9,4.521,,2.067,1.951,,,,,,,,,,,,,,,,2.356,2.225,,,,,122.929,,,, +15,1QG7A,18,SER,174.278,59.799,64.023,,,,,,,,,,,,,,,8.751,4.704,,3.859,3.662,,,,,,,,,,,,,,,,,,,,,,119.592,,,, +16,1QG7A,19,HIS,174.58,56.24,28.272,,,120.395,,136.711,,,,,,,,,,9.062,4.869,,3.358,3.206,,7.32,,,,,8.531,,,,,,,,,,,,,,,120.85,,,, +17,1QG7A,20,VAL,174.138,61.605,34.102,,,,,,,,,21.814,,,,,,7.209,4.243,1.945,,,,,,,,,,,,,,,0.884,,,0.884,,,,,,119.15,,,, +18,1QG7A,21,ALA,177.514,50.666,19.66,,,,,,,,,,,,,,,8.549,4.343,1.278,,,,,,,,,,,,,,,,,,,,,,,,131.434,,,, +19,1QG7A,22,ARG,178.531,59.155,29.167,43.485,,,,,,,26.337,,,,,,,7.714,2.575,,0.319,0.994,,2.696,,,2.696,,,,,,,,,,,1.054,0.832,,,,,124.436,,,, +20,1QG7A,23,ALA,177.743,53.809,18.688,,,,,,,,,,,,,,,8.132,4.003,1.239,,,,,,,,,,,,,,,,,,,,,,,,117.354,,,, +21,1QG7A,24,ASN,174.889,52.59,40.334,,,,,,,,,,,,,,,7.702,4.902,,3.085,2.68,,,7.716,7.084,,,,,,,,,,,,,,,,,,112.797,112.094,,, +22,1QG7A,25,VAL,174.594,62.406,33.775,,,,,,,,,21.474,,,,,,7.436,4.391,2.053,,,,,,,,,,,,,,,0.827,,,0.827,,,,,,118.016,,,, +23,1QG7A,26,LYS,175.247,56.483,35.023,29.834,,,42.493,,,,24.674,,,,,,,9.241,4.434,,1.52,1.491,,1.578,,,1.578,,,2.909,2.796,,,,,,,1.163,1.163,,,,,124.441,,,, +24,1QG7A,27,HIS,173.157,55.463,31.832,,,120.304,,137.229,,,,,,,,,,7.95,4.623,,3.127,3.144,,7.107,,,,,8.335,,,,,,,,,,,,,,,115.37,,,, +25,1QG7A,28,LEU,175.514,54.662,45.594,,25.455,25.645,,,,,26.984,,,,,,,8.307,4.987,,1.374,1.211,0.601,0.522,,,,,,,,,,1.358,,,,,,,,,,,,,, +26,1QG7A,29,LYS,173.758,54.945,36.358,29.572,,,42.23,,,,25.035,,,,,,,9.028,4.574,,1.66,1.724,,1.611,,,1.611,,,2.855,2.855,,,,,,,1.271,1.271,,,,,122.74,,,, +27,1QG7A,30,ILE,175.988,60.122,38.795,,13.809,,,,,,,28.364,18.166,,,,,8.523,4.619,1.717,,,0.76,,,,,,,,,,,,,1.515,1.013,0.78,,,,,,123.517,,,, +28,1QG7A,31,LEU,176.005,53.975,43.485,,24.072,,,,,,26.984,,,,,,,8.918,4.548,,1.532,1.532,0.765,0.765,,,,,,,,,,1.494,,,,,,,,,,128.881,,,, +29,1QG7A,32,ASN,174.462,52.413,39.232,,,,,,,,,,,,,,,8.725,4.949,,2.733,2.442,,,7.473,6.615,,,,,,,,,,,,,,,,,,124.019,111.126,,, +30,1QG7A,33,THR,,59.475,70.459,,,,,,,,,,22.28,,,,,8.09,4.624,3.952,,,,,,,,,,,,,,,,,,1.222,,,,,,118.961,,,, +31,1QG7A,34,PRO,176.814,64.445,32.17,51.346,,,,,,,27.757,,,,,,,,4.202,,2.231,1.762,,3.651,,,3.817,,,,,,,,,,,1.999,1.908,,,,,,,,, +32,1QG7A,35,ASN,174.344,54.945,38.122,,,,,,,,,,,,,,,8.5,4.338,,2.698,2.752,,,7.264,6.87,,,,,,,,,,,,,,,,,,113.042,113.756,,, 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+128,1QKRA,153,ALA,179.903,56.314,18.993,,,,,,,,,,,,,,,8.828,,,,,,,,,,,,,,,,,,,,,,,,,,123.55,,,, +129,1QKRA,154,GLN,178.851,59.879,28.521,,,,,,,,,,,,,,,8.663,,,,,,,,,,,,,,,,,,,,,,,,,,116.914,,,, +130,1QKRA,155,ASN,178.647,55.927,37.972,,,,,,,,,,,,,,,7.966,,,,,,,,,,,,,,,,,,,,,,,,,,119.257,,,, +131,1QKRA,156,LEU,178.165,58.666,40.944,,,,,,,,,,,,,,,8.895,,,,,,,,,,,,,,,,,,,,,,,,,,124.134,,,, +132,1QKRA,157,MET,178.382,59.018,34.498,,,,,,,,,,,,,,,8.271,,,,,,,,,,,,,,,,,,,,,,,,,,116.811,,,, +133,1QKRA,158,GLN,178.746,59.262,27.885,,,,,,,,,,,,,,,8.202,,,,,,,,,,,,,,,,,,,,,,,,,,119.022,,,, +134,1QKRA,159,SER,177.353,63.139,,,,,,,,,,,,,,,,8.257,,,,,,,,,,,,,,,,,,,,,,,,,,116.491,,,, +135,1QKRA,160,VAL,176.9,67.622,30.842,,,,,,,,,,,,,,,8.523,,,,,,,,,,,,,,,,,,,,,,,,,,125.293,,,, +136,1QKRA,161,LYS,178.107,61.439,31.861,,,,,,,,,,,,,,,8.402,,,,,,,,,,,,,,,,,,,,,,,,,,123.405,,,, +137,1QKRA,162,GLU,178.496,59.271,29.176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +138,1QKRA,163,THR,175.824,68.55,67.529,,,,,,,,,,,,,,,7.856,,,,,,,,,,,,,,,,,,,,,,,,,,118.354,,,, +139,1QKRA,164,VAL,176.705,68.098,31.123,,,,,,,,,,,,,,,8.226,,,,,,,,,,,,,,,,,,,,,,,,,,121.801,,,, +140,1QKRA,165,ARG,180.219,59.573,30.065,,,,,,,,,,,,,,,7.476,,,,,,,,,,,,,,,,,,,,,,,,,,117.294,,,, +141,1QKRA,166,GLU,178.206,58.131,28.966,,,,,,,,,,,,,,,8.525,,,,,,,,,,,,,,,,,,,,,,,,,,119.531,,,, +142,1QKRA,167,ALA,179.333,55.137,16.886,,,,,,,,,,,,,,,8.88,,,,,,,,,,,,,,,,,,,,,,,,,,122.554,,,, +143,1QKRA,168,GLU,178.759,59.766,26.153,,,,,,,,,,,,,,,7.311,,,,,,,,,,,,,,,,,,,,,,,,,,122.725,,,, +144,1QKRA,169,ALA,180.211,54.987,17.603,,,,,,,,,,,,,,,7.108,,,,,,,,,,,,,,,,,,,,,,,,,,122.747,,,, +145,1QKRA,170,ALA,179.132,54.026,19.508,,,,,,,,,,,,,,,8.158,,,,,,,,,,,,,,,,,,,,,,,,,,118.657,,,, +146,1QKRA,171,SER,174.988,61.562,63.55,,,,,,,,,,,,,,,7.374,,,,,,,,,,,,,,,,,,,,,,,,,,112.921,,,, +147,1QKRA,172,ILE,176.837,62.651,37.72,,,,,,,,,,,,,,,7.004,,,,,,,,,,,,,,,,,,,,,,,,,,119.412,,,, 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+158,1QKRA,183,ARG,176.031,55.265,31.36,,,,,,,,,,,,,,,7.281,,,,,,,,,,,,,,,,,,,,,,,,,,121.549,,,, +159,1QKRA,184,TRP,174.913,55.504,26.647,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +160,1QKRA,185,VAL,176.215,56.876,30.215,,,,,,,,,,,,,,,8.47,,,,,,,,,,,,,,,,,,,,,,,,,,123.105,,,, +161,1QKRA,186,ARG,176.266,56.721,30.224,,,,,,,,,,,,,,,8.361,,,,,,,,,,,,,,,,,,,,,,,,,,122.857,,,, +162,1QKRA,187,LYS,176.385,56.47,32.67,,,,,,,,,,,,,,,8.295,,,,,,,,,,,,,,,,,,,,,,,,,,122.756,,,, +163,1QKRA,188,THR,172.959,59.436,69.676,,,,,,,,,,,,,,,7.957,,,,,,,,,,,,,,,,,,,,,,,,,,117.319,,,, +164,1QKRA,189,PRO,174.967,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +165,1QKRA,190,TRP,175.359,57.393,29.471,,,,,,,,,,,,,,,10.037,,,,,,,,,,,,,,,,,,,,,,,,,,130.27,,,, +166,1QKRA,191,TYR,174.137,57.607,38.66,,,,,,,,,,,,,,,7.387,,,,,,,,,,,,,,,,,,,,,,,,,,122.089,,,, +167,1QKRA,192,GLN,180.065,57.575,30.458,,,,,,,,,,,,,,,7.455,,,,,,,,,,,,,,,,,,,,,,,,,,126.913,,,, diff --git a/train_model/test_targets/1QOGA.csv b/train_model/test_targets/1QOGA.csv index 915066b..7b7ffb6 100644 --- a/train_model/test_targets/1QOGA.csv +++ b/train_model/test_targets/1QOGA.csv @@ -1,99 +1,88 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1QOGA,ALA,1,,3.92,171.3,51.58,19.68,39.52 -1QOGA,THR,2,8.06,4.49,170.8,60.78,70.68,113.22 -1QOGA,PHE,3,8.58,4.98,,56.88,42.78,123.42 -1QOGA,LYS,4,9.17,4.7,174.7,55.88,32.78,122.82 -1QOGA,VAL,5,9.33,5.09,,60.68,33.88,127.82 -1QOGA,THR,6,9.27,5.01,171.5,61.98,69.18,125.42 -1QOGA,LEU,7,9.35,4.96,,53.08,42.58,127.12 -1QOGA,ILE,8,9.37,4.7,,60.28,41.08,126.42 -1QOGA,ASN,9,7.84,5.08,174.9,51.08,37.88,125.42 -1QOGA,GLU,10,9.45,4,,59.28,30.78,125.02 -1QOGA,ALA,11,8.35,4.13,178.2,54.88,18.28,121.52 -1QOGA,GLU,12,7.23,4.29,175.5,55.78,31.18,113.72 -1QOGA,GLY,13,8.09,,173.6,46.38,,109.12 -1QOGA,THR,14,7.58,4.5,,59.48,71.78,107.62 -1QOGA,LYS,15,8.2,4.91,,55.58,34.68,122.42 -1QOGA,HIS,16,8.75,5.12,,54.08,33.48,124.02 -1QOGA,GLU,17,8.91,5.21,,55.38,31.88,124.02 -1QOGA,ILE,18,9.25,4.88,,59.38,42.28,119.82 -1QOGA,GLU,19,8.68,5.04,,55.28,31.18,122.32 -1QOGA,VAL,20,9.6,4.71,171.7,59.38,35.58,126.12 -1QOGA,PRO,21,,4.79,174.3,62.78,33.48,138.02 -1QOGA,ASP,22,8.67,4.4,,58.68,39.48,116.42 -1QOGA,ASP,23,7.96,4.25,,52.08,39.48,116.92 -1QOGA,GLU,24,8.04,4.67,,54.58,32.98,121.52 -1QOGA,TYR,25,8.42,4.7,177.7,54.58,38.58,120.02 -1QOGA,ILE,26,8.95,3.61,175.3,66.88,38.88,119.32 -1QOGA,LEU,27,7.33,3.94,,59.48,42.78,115.42 -1QOGA,ASP,28,6.75,4.23,,57.48,40.38,116.62 -1QOGA,ALA,29,8.12,4.33,178.2,54.98,20.68,122.12 -1QOGA,ALA,30,8.61,3.99,,55.98,18.08,120.62 -1QOGA,GLU,31,8.48,4.2,,59.38,30.28,118.72 -1QOGA,GLU,32,8.35,4.12,176.9,59.18,29.48,121.12 -1QOGA,GLN,33,7.62,4.35,173.4,55.98,29.38,115.62 -1QOGA,GLY,34,7.73,,172.4,45.38,,106.12 -1QOGA,TYR,35,8.27,4.5,,57.58,38.48,121.82 -1QOGA,ASP,36,8.34,4.84,,53.98,41.58,121.72 -1QOGA,LEU,37,8.22,4.73,173.2,51.98,43.18,125.72 -1QOGA,PRO,38,,4.4,175,62.78,32.28,133.02 -1QOGA,PHE,39,,,,,, -1QOGA,SER,40,,,,,, -1QOGA,CYS,41,,,,,, -1QOGA,ARG,42,,,,,, -1QOGA,ALA,43,,,,,, -1QOGA,GLY,44,,,,,, -1QOGA,ALA,45,,,,,, -1QOGA,CYS,46,,,,,, -1QOGA,ALA,47,,,,,, -1QOGA,THR,48,,,,,, -1QOGA,CYS,49,,,,,, -1QOGA,ALA,50,,,176.9,53.58,19.28, -1QOGA,GLY,51,9.82,,169.6,43.88,,111.82 -1QOGA,LYS,52,9.54,4.81,173.6,55.18,37.68,121.82 -1QOGA,LEU,53,9.5,4.14,175.3,56.58,42.78,129.02 -1QOGA,VAL,54,9.09,3.97,174.7,63.78,32.98,125.12 -1QOGA,SER,55,7.84,4.62,,57.88,64.78,111.42 -1QOGA,GLY,56,8.44,,170.7,43.88,,109.22 -1QOGA,THR,57,7.94,4.73,171.7,59.48,72.28,106.12 -1QOGA,VAL,58,8.27,5.12,173.4,58.08,36.08,108.92 -1QOGA,ASP,59,9.49,5.05,,53.18,42.68,120.62 -1QOGA,GLN,60,9.26,5.74,,52.68,27.98,123.82 -1QOGA,SER,61,8.43,4.27,173.7,62.48,63.28,117.52 -1QOGA,ASP,62,8.83,4.78,,55.58,41.28,119.02 -1QOGA,GLN,63,8.57,4.41,,55.78,27.48,122.42 -1QOGA,SER,64,,4.77,,57.78,65.18, -1QOGA,PHE,65,,4.44,,60.98,43.88, -1QOGA,LEU,66,10.48,4.33,,54.48,42.48,121.12 -1QOGA,ASP,67,8.74,4.65,,52.28,41.38,122.52 -1QOGA,ASP,68,8.4,4.33,,57.98,40.38,116.72 -1QOGA,ASP,69,8.23,4.45,,57.48,40.08,120.82 -1QOGA,GLN,70,8.7,4.29,,58.88,28.88,122.92 -1QOGA,ILE,71,8.45,3.99,180.1,64.48,37.58,120.82 -1QOGA,GLU,72,8.48,4.08,176.2,59.28,29.18,123.72 -1QOGA,ALA,73,7.74,4.31,175.5,52.78,19.28,119.22 -1QOGA,GLY,74,7.79,,173,44.88,,103.32 -1QOGA,TYR,75,7.96,5.02,,61.08,39.08,118.82 -1QOGA,VAL,76,8.68,4.83,,58.88,36.78,117.82 -1QOGA,LEU,77,,,,,, -1QOGA,THR,78,,4.43,,61.78,69.88, -1QOGA,CYS,79,,,,,, -1QOGA,VAL,80,,4.74,,53.58,31.18, -1QOGA,ALA,81,6.36,5.14,174.4,50.18,21.88,121.32 -1QOGA,TYR,82,9.13,5.49,173.9,54.78,39.68,123.92 -1QOGA,PRO,83,,4.73,174.9,63.58,31.08,136.52 -1QOGA,THR,84,8.46,4.23,170.6,60.18,68.38,110.42 -1QOGA,SER,85,7.73,3.57,170.2,57.68,65.98,117.52 -1QOGA,ASP,86,8.54,5.33,178.2,56.58,39.98,118.02 -1QOGA,VAL,87,9.05,4.92,172.5,60.68,37.48,125.32 -1QOGA,VAL,88,8.55,4.78,173.3,61.88,33.28,127.22 -1QOGA,ILE,89,9.46,4.91,,59.28,43.28,127.52 -1QOGA,GLN,90,9.21,5.47,175.2,53.88,29.08,126.02 -1QOGA,THR,91,9.12,4.56,172.6,61.38,68.88,115.42 -1QOGA,HIS,92,9.14,4.52,176.7,58.78,26.18,112.52 -1QOGA,LYS,93,7.43,4.74,,,32.68,114.02 -1QOGA,GLU,94,8.33,3.12,175.7,60.98,29.28,121.62 -1QOGA,GLU,95,8.65,3.79,176,58.38,29.08,113.42 -1QOGA,ASP,96,7.87,4.39,175.8,55.28,41.28,119.12 -1QOGA,LEU,97,7.81,3.99,,54.68,41.18,117.82 -1QOGA,TYR,98,7.07,4.38,,58.98,39.88,123.92 +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1QOGA,1,ALA,171.3,50.0,18.1,,,,,,,,,,,,,,,,3.92,1.13,,,,,,,,,,,,,,,,,,,,,,,,40.8,,,, +1,1QOGA,2,THR,170.8,59.2,69.1,,,,,,,,,,22.3,,,,,8.06,4.49,3.74,,,,,,,,,,,,,,,,,,0.99,,,,,,114.5,,,, +2,1QOGA,3,PHE,,55.3,41.2,,130.0,130.0,,129.2,,129.2,136.3,,,,128.0,,,8.58,4.98,,3.3,2.34,7.13,7.13,,,,,7.21,7.21,,,,,,,,,,,7.11,,,124.7,,,, 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+38,1QOGA,39,PHE,,,,,132.2,132.2,,130.4,,130.4,136.3,,,,129.9,,,,,,,,,,,,,,7.23,7.23,,,,,,,,,,,7.34,,,,,,, +39,1QOGA,42,ARG,,,,,,,,,,,,,,,157.1,,,,,,,,,,,,,7.13,,,,,,,,,,,,,,,,,,84.9,, +40,1QOGA,50,ALA,176.9,52.0,17.7,,,,,,,,,,,,,,,,,1.2,,,,,,,,,,,,,,,,,,,,,,,,,,,, +41,1QOGA,51,GLY,169.6,42.3,,,,,,,,,,,,,,,,9.82,4.17,,,,,,,,,,,,,,,,,,,,,,,,,113.1,,,, +42,1QOGA,52,LYS,173.6,53.6,36.1,27.9,,,40.5,,,,23.9,,,,,,,9.54,4.81,,1.24,1.86,,1.43,,,1.43,,,1.31,2.73,,,,,,,0.29,1.07,,,,,123.1,,,, +43,1QOGA,53,LEU,175.3,55.0,41.2,,21.6,22.7,,,,,25.4,,,,,,,9.5,4.14,,1.29,1.67,0.67,0.81,,,,,,,,,,1.5,,,,,,,,,,130.3,,,, +44,1QOGA,54,VAL,174.7,62.2,31.4,,,,,,,,,18.8,20.0,,,,,9.09,3.97,1.79,,,,,,,,,,,,,,,0.93,,,0.93,,,,,,126.4,,,, +45,1QOGA,55,SER,,56.3,63.2,,,,,,,,,,,,,,,7.84,4.62,,3.78,3.88,,,,,,,,,,,,,,,,,,,,,,112.7,,,, +46,1QOGA,56,GLY,170.7,42.3,,,,,,,,,,,,,,,,8.44,4.3100000000000005,,,,,,,,,,,,,,,,,,,,,,,,,110.5,,,, +47,1QOGA,57,THR,171.7,57.9,70.7,,,,,,,,,,19.7,,,,,7.94,4.73,4.02,,,,,,,,,,,,,,,,,,1.01,,,,,,107.4,,,, +48,1QOGA,58,VAL,173.4,56.5,34.5,,,,,,,,,17.0,20.5,,,,,8.27,5.12,2.01,,,,,,,,,,,,,,,0.73,,,0.76,,,,,,110.2,,,, +49,1QOGA,59,ASP,,51.6,41.1,,,,,,,,179.1,,,,,,,9.49,5.05,,2.49,3.1,,,,,,,,,,,,,,,,,,,,,,121.9,,,, +50,1QOGA,60,GLN,,51.1,26.4,176.0,,,,,,,30.1,,,,,,,9.26,5.74,,1.39,1.39,,,,,,,,,,6.86,7.06,,,,,2.29,2.48,,,,,125.1,,,,108.6 +51,1QOGA,61,SER,173.7,60.9,61.7,,,,,,,,,,,,,,,8.43,4.27,,4.08,4.15,,,,,,,,,,,,,,,,,,,,,,118.8,,,, +52,1QOGA,62,ASP,,54.0,39.7,,,,,,,,,,,,,,,8.83,4.78,,2.51,2.58,,,,,,,,,,,,,,,,,,,,,,120.3,,,, +53,1QOGA,63,GLN,,54.2,25.9,177.5,,,,,,,30.9,,,,,,,8.57,4.41,,2.08,2.51,,,,,,,,,,6.94,7.44,,,,,,,,,,,123.7,,,,111.9 +54,1QOGA,64,SER,,56.2,63.6,,,,,,,,,,,,,,,,4.77,,3.73,4.01,,,,,,,,,,,,,,,,,,,,,,,,,, +55,1QOGA,65,PHE,,59.4,42.3,,130.3,130.3,,129.2,,129.2,137.2,,,,128.3,,,,4.44,,,,7.56,7.56,,,,,7.45,7.45,,,,,,,,,,,7.35,,,,,,, +56,1QOGA,66,LEU,,52.9,40.9,,,,,,,,,,,,,,,10.48,4.33,,1.36,1.72,,,,,,,,,,,,,,,,,,,,,,122.4,,,, +57,1QOGA,67,ASP,,50.7,39.8,,,,,,,,,,,,,,,8.74,4.65,,2.62,3.12,,,,,,,,,,,,,,,,,,,,,,123.8,,,, +58,1QOGA,68,ASP,,56.4,38.8,,,,,,,,177.2,,,,,,,8.4,4.33,,2.59,2.74,,,,,,,,,,,,,,,,,,,,,,118.0,,,, +59,1QOGA,69,ASP,,55.9,38.5,,,,,,,,,,,,,,,8.23,4.45,,2.67,2.86,,,,,,,,,,,,,,,,,,,,,,122.1,,,, +60,1QOGA,70,GLN,,57.3,27.3,177.3,,,,,,,32.7,,,,,,,8.7,4.29,,1.74,2.54,,,,,,,,,,7.37,6.47,,,,,2.19,2.76,,,,,124.2,,,,111.8 +61,1QOGA,71,ILE,180.1,62.9,36.0,,10.7,,,,,,,27.5,15.5,,,,,8.45,3.99,2.05,,,0.8,,,,,,,,,,,,,1.06,1.69,0.99,,,,,,122.1,,,, +62,1QOGA,72,GLU,176.2,57.7,27.6,,,,,,,,34.7,,,,,,,8.48,4.08,,2.2,2.25,,,,,,,,,,,,,,,,2.36,2.43,,,,,125.0,,,, +63,1QOGA,73,ALA,175.5,51.2,17.7,,,,,,,,,,,,,,,7.74,4.31,1.75,,,,,,,,,,,,,,,,,,,,,,,,120.5,,,, +64,1QOGA,74,GLY,173.0,43.3,,,,,,,,,,,,,,,,7.79,4.055,,,,,,,,,,,,,,,,,,,,,,,,,104.6,,,, +65,1QOGA,75,TYR,,59.5,37.5,,131.4,131.4,,116.6,,116.6,130.7,,,,150.2,,,7.96,5.02,,2.67,2.79,7.33,7.33,,,,,6.77,6.77,,,,,,,,,,,,,,120.1,,,, +66,1QOGA,76,VAL,,57.3,35.2,,,,,,,,,20.1,20.6,,,,,8.68,4.83,1.57,,,,,,,,,,,,,,,0.6,,,0.71,,,,,,119.1,,,, +67,1QOGA,78,THR,,60.2,68.3,,,,,,,,,,20.0,,,,,,4.43,4.17,,,,,,,,,,,,,,,,,,1.18,,,,,,,,,, +68,1QOGA,80,VAL,,52.0,29.6,,,,,,,,,21.8,21.8,,,,,,4.74,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +69,1QOGA,81,ALA,174.4,48.6,20.3,,,,,,,,,,,,,,,6.36,5.14,1.07,,,,,,,,,,,,,,,,,,,,,,,,122.6,,,, +70,1QOGA,82,TYR,173.9,53.2,38.1,,132.1,132.1,,116.4,,116.4,128.4,,,,156.0,,,9.13,5.49,,2.88,3.21,7.13,7.13,,,,,6.43,6.43,,,,,,,,,,,,,,125.2,,,, +71,1QOGA,83,PRO,174.9,62.0,29.5,48.9,,,,,,,26.5,,,,,,,,4.73,,1.99,2.21,,4.09,,,4.41,,,,,,,,,,,,,,,,,137.8,,,, +72,1QOGA,84,THR,170.6,58.6,66.8,,,,,,,,,,21.6,,,,,8.46,4.23,4.44,,,,,,,,,,,,,,,,,,1.11,,,,,,111.7,,,, +73,1QOGA,85,SER,170.2,56.1,64.4,,,,,,,,,,,,,,,7.73,3.57,,3.74,4.09,,,,,,,,,,,,,,,,,,,,,,118.8,,,, +74,1QOGA,86,ASP,178.2,55.0,38.4,,,,,,,,,,,,,,,8.54,5.33,,2.61,2.76,,,,,,,,,,,,,,,,,,,,,,119.3,,,, +75,1QOGA,87,VAL,172.5,59.1,35.9,,,,,,,,,21.4,21.4,,,,,9.05,4.92,1.92,,,,,,,,,,,,,,,0.89,,,1.01,,,,,,126.6,,,, +76,1QOGA,88,VAL,173.3,60.3,31.7,,,,,,,,,18.9,19.8,,,,,8.55,4.78,2.03,,,,,,,,,,,,,,,0.87,,,0.92,,,,,,128.5,,,, +77,1QOGA,89,ILE,,57.7,41.7,,12.9,,,,,,,27.0,14.5,,,,,9.46,4.91,1.51,,,0.49,,,,,,,,,,,,,0.82,1.44,0.71,,,,,,128.8,,,, +78,1QOGA,90,GLN,175.2,52.3,27.5,177.0,,,,,,,31.8,,,,,,,9.21,5.47,,2.09,2.3,,,,,,,,,,6.52,7.25,,,,,2.18,2.3,,,,,127.3,,,,110.9 +79,1QOGA,91,THR,172.6,59.8,67.3,,,,,,,,,,21.1,,,,,9.12,4.56,4.67,,,,,,,,,,,,,,,,,,1.18,,,,,,116.7,,,, +80,1QOGA,92,HIS,176.7,57.2,24.6,,,116.3,,136.5,,,138.0,,,,,,,9.14,4.52,,3.31,3.39,,7.18,,,,,7.81,,,,,,,,,,,,,,,113.8,,,,168.6 +81,1QOGA,93,LYS,,,31.1,27.5,,,40.3,,,,23.1,,,,,,,7.43,4.74,,1.21,1.21,,1.73,,,1.73,,,3.01,3.01,,,,,,,2.36,2.36,,,,,115.3,,,, +82,1QOGA,94,GLU,175.7,59.4,27.7,179.0,,,,,,,33.9,,,,,,,8.33,3.12,,1.94,1.94,,,,,,,,,,,,,,,,2.13,2.13,,,,,122.9,,,, +83,1QOGA,95,GLU,176.0,56.8,27.5,,,,,,,,,,,,,,,8.65,3.79,,2.05,2.09,,,,,,,,,,,,,,,,2.28,2.32,,,,,114.7,,,, +84,1QOGA,96,ASP,175.8,53.7,39.7,,,,,,,,,,,,,,,7.87,4.39,,2.94,2.94,,,,,,,,,,,,,,,,,,,,,,120.4,,,, +85,1QOGA,97,LEU,,53.1,39.6,,19.6,24.6,,,,,25.2,,,,,,,7.81,3.99,,1.33,1.66,0.0,0.6,,,,,,,,,,1.14,,,,,,,,,,119.1,,,, +86,1QOGA,98,TYR,,57.4,38.3,,116.6,116.6,,131.6,,131.6,130.7,,,,155.5,,,7.07,4.38,,2.81,3.17,7.13,7.13,,,,,6.79,6.79,,,,,,,,,,,,,,125.2,,,, diff --git a/train_model/test_targets/1QVEA.csv b/train_model/test_targets/1QVEA.csv index 9c3653e..1d6d8b7 100644 --- a/train_model/test_targets/1QVEA.csv +++ b/train_model/test_targets/1QVEA.csv @@ -1,127 +1,118 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1QVEA,ILE,25,,,,,, -1QVEA,SER,26,,,,,, -1QVEA,GLU,27,,,,,, -1QVEA,PHE,28,8.75,4.49,,,,122.67 -1QVEA,ALA,29,7.86,3.61,,,,121.37 -1QVEA,ARG,30,8.55,,,,,116.87 -1QVEA,ALA,31,7.75,4.16,,,,122.07 -1QVEA,GLN,32,7.53,3.63,,,,119.67 -1QVEA,LEU,33,7.62,4.26,,,,117.77 -1QVEA,SER,34,8.21,4.11,,,,114.87 -1QVEA,GLU,35,7.54,4.11,,,,123.27 -1QVEA,ALA,36,7.04,3.85,,,,119.87 -1QVEA,MET,37,7.69,4.14,,,,116.37 -1QVEA,THR,38,8.71,4.3,,,,120.07 -1QVEA,LEU,39,8.52,4.08,,,,121.97 -1QVEA,ALA,40,8.41,3.95,,,,119.17 -1QVEA,SER,41,8.3,3.68,,,,111.27 -1QVEA,GLY,42,7.62,,,,,107.37 -1QVEA,LEU,43,7.29,4.5,,,,119.07 -1QVEA,LYS,44,7.03,3.15,,,,118.67 -1QVEA,THR,45,8.23,4.16,,,,113.27 -1QVEA,LYS,46,7.73,4.22,,,,120.97 -1QVEA,VAL,47,8.06,3.68,,,,116.77 -1QVEA,SER,48,8.94,4.08,,,,115.07 -1QVEA,ASP,49,8.76,4.56,,,,124.07 -1QVEA,ILE,50,7.54,3.85,,,,121.27 -1QVEA,PHE,51,8.75,4.49,,,,122.67 -1QVEA,SER,52,8.94,4.07,,,,114.87 -1QVEA,GLN,53,7.88,4.25,,,,119.37 -1QVEA,ASP,54,8.59,4.82,,,,115.47 -1QVEA,GLY,55,8.15,,,,,109.57 -1QVEA,SER,56,7.26,4.64,,,, -1QVEA,CYS,57,8.17,5.45,,,,116.17 -1QVEA,PRO,58,,4.47,,,, -1QVEA,ALA,59,8.76,5.14,,,,127.87 -1QVEA,ASN,60,8.1,5.29,,,,123.17 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+108,1QVEA,114,ASN,,,,,,,,,,,,,,,,,,8.39,4.21,,2.68,2.79,,,7.09,7.64,,,,,,,,,,,,,,,,,,121.3,113.3,,, +109,1QVEA,115,LYS,,,,,,,,,,,,,,,,,,7.21,4.29,,1.23,1.74,,,,,,,,,,,,,,,,,,,,,,116.8,,,, +110,1QVEA,116,TYR,,,,,,,,,,,,,,,,,,7.65,4.62,,2.5,3.21,7.11,,,,,,6.83,,,,,,,,,,,,,,,116.1,,,, +111,1QVEA,117,LEU,,,,,,,,,,,,,,,,,,8.55,3.99,,,1.46,0.79,0.35,,,,,,,,,,1.3,,,,,,,,,,117.1,,,, +112,1QVEA,121,CYS,,,,,,,,,,,,,,,,,,7.92,5.11,,2.92,3.16,,,,,,,,,,,,,,,,,,,,,,120.4,,,, +113,1QVEA,122,GLN,,,,,,,,,,,,,,,,,,7.74,4.67,,1.99,2.15,,,,,,,,,,6.75,7.33,,,,,2.36,2.44,,,,,120.2,,,,112.1 +114,1QVEA,123,THR,,,,,,,,,,,,,,,,,,8.52,4.67,4.16,,,,,,,,,,,,,,,,,,1.31,,,,,,117.1,,,, +115,1QVEA,124,ALA,,,,,,,,,,,,,,,,,,8.53,4.49,1.4,,,,,,,,,,,,,,,,,,,,,,,,127.9,,,, +116,1QVEA,125,THR,,,,,,,,,,,,,,,,,,8.58,4.1,4.28,,,,,,,,,,,,,,,,,,1.18,,,,,,118.3,,,, diff --git a/train_model/test_targets/1R1TA.csv b/train_model/test_targets/1R1TA.csv index a333922..f776eda 100644 --- a/train_model/test_targets/1R1TA.csv +++ b/train_model/test_targets/1R1TA.csv @@ -1,99 +1,120 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1R1TA,GLU,24,8.440000000000001,,,56.735,,120.07 -1R1TA,LEU,25,7.875,,,54.535,,122.13 -1R1TA,GLN,26,7.87,,,54.41,,120.69999999999999 -1R1TA,ALA,27,8.67,,,50.57,,126.03 -1R1TA,ILE,28,7.8149999999999995,,,61.87,, -1R1TA,ALA,29,8.585,,,50.62,,125.69999999999999 -1R1TA,PRO,30,,,,66.265,, -1R1TA,GLU,31,9.8,,,59.78,,116.405 -1R1TA,VAL,32,7.115,,,65.14,,122.03999999999999 -1R1TA,ALA,33,8.395,,,55.5,,121.72999999999999 -1R1TA,GLN,34,8.5,,,58.955,,116.515 -1R1TA,SER,35,7.665,,,61.81,,115.80000000000001 -1R1TA,LEU,36,8.735,,,57.125,,123.305 -1R1TA,ALA,37,8.57,,,55.89,,122.44999999999999 -1R1TA,GLU,38,7.945,,,58.795,,116.705 -1R1TA,PHE,39,7.635,,,60.575,,120.315 -1R1TA,PHE,40,8.335,,,61.765,,116.28 -1R1TA,ALA,41,8.405000000000001,,,54.91,,119.0 -1R1TA,VAL,42,7.47,,,64.39500000000001,,116.68 -1R1TA,LEU,43,6.925000000000001,,,54.705,,117.715 -1R1TA,ALA,44,7.109999999999999,,,51.105000000000004,, -1R1TA,ASP,45,8.065000000000001,,,51.019999999999996,,120.78999999999999 -1R1TA,PRO,46,,,,64.88,, -1R1TA,ASN,47,8.145,,,56.465,,116.24 -1R1TA,ARG,48,8.43,,,60.445,,120.615 -1R1TA,LEU,49,8.01,,,57.815,,116.96000000000001 -1R1TA,ARG,50,8.225000000000001,,,60.655,,118.83500000000001 -1R1TA,LEU,51,7.59,,,58.754999999999995,,119.41499999999999 -1R1TA,LEU,52,8.265,,,58.285,,117.975 -1R1TA,SER,53,8.245000000000001,,,61.065,,112.345 -1R1TA,LEU,54,7.13,,,57.11,,123.16999999999999 -1R1TA,LEU,55,7.375,,,55.035,,117.75999999999999 -1R1TA,ALA,56,8.059999999999999,,,53.8,,118.81 -1R1TA,ARG,57,7.535,,,56.540000000000006,,114.765 -1R1TA,SER,58,7.8,,,57.415,,112.535 -1R1TA,GLU,59,8.114999999999998,,,56.5,,121.375 -1R1TA,LEU,60,8.305,,,54.03,,125.78 -1R1TA,CYS,61,9.280000000000001,,,56.175,,118.71000000000001 -1R1TA,VAL,62,8.37,,,67.245,,119.455 -1R1TA,GLY,63,8.68,,,46.38,,107.505 -1R1TA,ASP,64,7.699999999999999,,,57.105000000000004,,124.13499999999999 -1R1TA,LEU,65,8.23,,,58.095,,120.56 -1R1TA,ALA,66,8.425,,,55.394999999999996,,118.82 -1R1TA,GLN,67,7.665,,,58.29,,115.08 -1R1TA,ALA,68,8.035,,,54.565,,120.155 -1R1TA,ILE,69,7.734999999999999,,,60.4,,110.505 -1R1TA,GLY,70,8.114999999999998,,,46.575,,111.225 -1R1TA,VAL,71,7.6850000000000005,,,58.745,,112.57499999999999 -1R1TA,SER,72,8.24,,,57.47,,114.61 -1R1TA,GLU,73,9.129999999999999,,,60.5,,120.58 -1R1TA,SER,74,8.46,,,60.98,,113.495 -1R1TA,ALA,75,7.86,,,55.019999999999996,,125.56 -1R1TA,VAL,76,8.105,,,66.17,,118.11000000000001 -1R1TA,SER,77,8.56,,,62.099999999999994,,116.03 -1R1TA,HIS,78,8.175,,,59.235,,120.03999999999999 -1R1TA,GLN,79,7.73,,,58.305,,118.48 -1R1TA,LEU,80,8.555,,,57.125,,118.08 -1R1TA,ARG,81,7.890000000000001,,,59.849999999999994,,120.21000000000001 -1R1TA,SER,82,7.615,,,61.685,,113.81 -1R1TA,LEU,83,7.58,,,57.370000000000005,,118.145 -1R1TA,ARG,84,8.8,,,58.935,,122.50999999999999 -1R1TA,ASN,85,8.395,,,55.86,,120.77000000000001 -1R1TA,LEU,86,7.465,,,53.93,,118.1 -1R1TA,ARG,87,8.185,,,57.085,,112.28999999999999 -1R1TA,LEU,88,8.415,,,56.489999999999995,,113.77000000000001 -1R1TA,VAL,89,7.125,,,57.815,,108.375 -1R1TA,SER,90,9.085,,,56.185,,116.72 -1R1TA,TYR,91,7.945,,,54.96,,115.295 -1R1TA,ARG,92,8.93,,,54.39,,118.535 -1R1TA,LYS,93,8.93,,,55.545,,123.65 -1R1TA,GLN,94,8.82,,,55.455,,126.09 -1R1TA,GLY,95,8.47,,,46.045,,109.53 -1R1TA,ARG,96,8.7,,,55.705,,122.16 -1R1TA,HIS,97,7.965,,,55.22,,117.245 -1R1TA,VAL,98,8.485,,,61.805,,123.235 -1R1TA,TYR,99,8.91,,,57.805,,124.555 -1R1TA,TYR,100,9.195,,,57.375,,122.77 -1R1TA,GLN,101,8.475,,,53.775,,112.41 -1R1TA,LEU,102,8.915,,,55.275,,120.16499999999999 -1R1TA,GLN,103,8.205,,,59.230000000000004,,120.93 -1R1TA,ASP,104,7.1899999999999995,,,52.58,,107.655 -1R1TA,HIS,105,8.11,,,58.075,,120.19 -1R1TA,HIS,106,8.04,,,58.56,,119.575 -1R1TA,ILE,107,7.76,,,62.035,,118.68 -1R1TA,VAL,108,7.050000000000001,,,66.32,,118.565 -1R1TA,ALA,109,7.83,,,54.69,,119.16999999999999 -1R1TA,LEU,110,8.45,,,59.185,,121.095 -1R1TA,TYR,111,8.190000000000001,,,61.91,,119.275 -1R1TA,GLN,112,8.61,,,58.445,,117.31 -1R1TA,ASN,113,8.504999999999999,,,57.29,,114.99000000000001 -1R1TA,ALA,114,7.93,,,55.269999999999996,,120.99000000000001 -1R1TA,LEU,115,8.025,,,57.83,,118.545 -1R1TA,ASP,116,8.57,,,56.915,,118.495 -1R1TA,HIS,117,7.505,,,58.445,,117.005 -1R1TA,LEU,118,7.73,,,57.224999999999994,,119.32 -1R1TA,GLN,119,7.795,,,56.965,,115.16 -1R1TA,GLU,120,7.395,,,57.010000000000005,,117.63 -1R1TA,CYS,121,7.715,,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1R1TA,3,PRO,,63.35,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +1,1R1TA,4,VAL,,62.59,,,,,,,,,,,,,,,,8.23,,,,,,,,,,,,,,,,,,,,,,,,,,120.78,,,, +2,1R1TA,5,LEU,,55.2,,,,,,,,,,,,,,,,8.3,,,,,,,,,,,,,,,,,,,,,,,,,,126.11,,,, +3,1R1TA,6,GLN,,55.89,,,,,,,,,,,,,,,,8.43,,,,,,,,,,,,,,,,,,,,,,,,,,121.63,,,, +4,1R1TA,7,ASP,,54.81,,,,,,,,,,,,,,,,8.4,,,,,,,,,,,,,,,,,,,,,,,,,,121.96,,,, +5,1R1TA,8,GLY,,45.71,,,,,,,,,,,,,,,,8.37,,,,,,,,,,,,,,,,,,,,,,,,,,109.01,,,, +6,1R1TA,9,GLU,,56.87,,,,,,,,,,,,,,,,8.27,,,,,,,,,,,,,,,,,,,,,,,,,,120.27,,,, +7,1R1TA,10,THR,,62.24,,,,,,,,,,,,,,,,8.31,,,,,,,,,,,,,,,,,,,,,,,,,,116.64,,,, +8,1R1TA,11,VAL,,61.99,,,,,,,,,,,,,,,,8.02,,,,,,,,,,,,,,,,,,,,,,,,,,121.26,,,, +9,1R1TA,12,VAL,,59.64,,,,,,,,,,,,,,,,7.71,,,,,,,,,,,,,,,,,,,,,,,,,,115.41,,,, +10,1R1TA,13,CYS,,60.79,,,,,,,,,,,,,,,,7.47,,,,,,,,,,,,,,,,,,,,,,,,,,117.97,,,, +11,1R1TA,14,GLN,,55.42,,,,,,,,,,,,,,,,8.38,,,,,,,,,,,,,,,,,,,,,,,,,,120.07,,,, +12,1R1TA,15,GLY,,44.68,,,,,,,,,,,,,,,,8.03,,,,,,,,,,,,,,,,,,,,,,,,,,107.29,,,, +13,1R1TA,16,THR,,62.35,,,,,,,,,,,,,,,,8.0,,,,,,,,,,,,,,,,,,,,,,,,,,111.37,,,, +14,1R1TA,17,HIS,,57.13,,,,,,,,,,,,,,,,8.65,,,,,,,,,,,,,,,,,,,,,,,,,,120.18,,,, +15,1R1TA,18,ALA,,51.75,,,,,,,,,,,,,,,,8.76,,,,,,,,,,,,,,,,,,,,,,,,,,126.95,,,, +16,1R1TA,19,ALA,,53.05,,,,,,,,,,,,,,,,8.33,,,,,,,,,,,,,,,,,,,,,,,,,,123.6,,,, +17,1R1TA,20,ILE,,60.86,,,,,,,,,,,,,,,,8.01,,,,,,,,,,,,,,,,,,,,,,,,,,119.11,,,, +18,1R1TA,21,ALA,,53.15,,,,,,,,,,,,,,,,8.42,,,,,,,,,,,,,,,,,,,,,,,,,,127.16,,,, +19,1R1TA,22,SER,,60.13,,,,,,,,,,,,,,,,8.34,,,,,,,,,,,,,,,,,,,,,,,,,,115.73,,,, +20,1R1TA,23,GLU,,57.51,,,,,,,,,,,,,,,,8.49,,,,,,,,,,,,,,,,,,,,,,,,,,119.28,,,, +21,1R1TA,24,LEU,,54.97,,,,,,,,,,,,,,,,7.7,,,,,,,,,,,,,,,,,,,,,,,,,,122.7,,,, +22,1R1TA,25,GLN,,54.72,,,,,,,,,,,,,,,,7.75,,,,,,,,,,,,,,,,,,,,,,,,,,121.28,,,, +23,1R1TA,26,ALA,,50.83,,,,,,,,,,,,,,,,8.68,,,,,,,,,,,,,,,,,,,,,,,,,,126.43,,,, +24,1R1TA,27,ILE,,62.47,,,,,,,,,,,,,,,,7.84,,,,,,,,,,,,,,,,,,,,,,,,,,114.01,,,, +25,1R1TA,28,ALA,,51.07,,,,,,,,,,,,,,,,8.6,,,,,,,,,,,,,,,,,,,,,,,,,,125.56,,,, +26,1R1TA,29,PRO,,66.72,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +27,1R1TA,30,GLU,,60.32,,,,,,,,,,,,,,,,9.78,,,,,,,,,,,,,,,,,,,,,,,,,,116.75,,,, +28,1R1TA,31,VAL,,65.71,,,,,,,,,,,,,,,,7.11,,,,,,,,,,,,,,,,,,,,,,,,,,122.22,,,, +29,1R1TA,32,ALA,,55.93,,,,,,,,,,,,,,,,8.4,,,,,,,,,,,,,,,,,,,,,,,,,,121.92,,,, +30,1R1TA,33,GLN,,59.41,,,,,,,,,,,,,,,,8.57,,,,,,,,,,,,,,,,,,,,,,,,,,117.01,,,, +31,1R1TA,34,SER,,62.45,,,,,,,,,,,,,,,,7.67,,,,,,,,,,,,,,,,,,,,,,,,,,116.41,,,, +32,1R1TA,35,LEU,,57.38,,,,,,,,,,,,,,,,8.77,,,,,,,,,,,,,,,,,,,,,,,,,,123.96,,,, +33,1R1TA,36,ALA,,56.28,,,,,,,,,,,,,,,,8.6,,,,,,,,,,,,,,,,,,,,,,,,,,123.14,,,, +34,1R1TA,37,GLU,,59.28,,,,,,,,,,,,,,,,7.87,,,,,,,,,,,,,,,,,,,,,,,,,,117.47,,,, +35,1R1TA,38,PHE,,61.44,,,,,,,,,,,,,,,,7.61,,,,,,,,,,,,,,,,,,,,,,,,,,120.6,,,, +36,1R1TA,39,PHE,,62.41,,,,,,,,,,,,,,,,8.29,,,,,,,,,,,,,,,,,,,,,,,,,,115.83,,,, +37,1R1TA,40,ALA,,55.4,,,,,,,,,,,,,,,,8.57,,,,,,,,,,,,,,,,,,,,,,,,,,119.95,,,, +38,1R1TA,41,VAL,,64.86,,,,,,,,,,,,,,,,7.38,,,,,,,,,,,,,,,,,,,,,,,,,,116.99,,,, +39,1R1TA,42,LEU,,55.32,,,,,,,,,,,,,,,,6.94,,,,,,,,,,,,,,,,,,,,,,,,,,118.69,,,, +40,1R1TA,43,ALA,,51.41,,,,,,,,,,,,,,,,7.16,,,,,,,,,,,,,,,,,,,,,,,,,,120.46,,,, +41,1R1TA,44,ASP,,51.47,,,,,,,,,,,,,,,,7.98,,,,,,,,,,,,,,,,,,,,,,,,,,120.85,,,, +42,1R1TA,45,PRO,,65.36,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +43,1R1TA,46,ASN,,56.97,,,,,,,,,,,,,,,,8.16,,,,,,,,,,,,,,,,,,,,,,,,,,116.64,,,, +44,1R1TA,47,ARG,,61.17,,,,,,,,,,,,,,,,8.53,,,,,,,,,,,,,,,,,,,,,,,,,,120.61,,,, +45,1R1TA,48,LEU,,58.27,,,,,,,,,,,,,,,,7.99,,,,,,,,,,,,,,,,,,,,,,,,,,117.78,,,, +46,1R1TA,49,ARG,,61.13,,,,,,,,,,,,,,,,8.23,,,,,,,,,,,,,,,,,,,,,,,,,,119.2,,,, +47,1R1TA,50,LEU,,59.21,,,,,,,,,,,,,,,,7.64,,,,,,,,,,,,,,,,,,,,,,,,,,119.72,,,, +48,1R1TA,51,LEU,,58.73,,,,,,,,,,,,,,,,8.18,,,,,,,,,,,,,,,,,,,,,,,,,,118.53,,,, +49,1R1TA,52,SER,,61.48,,,,,,,,,,,,,,,,8.36,,,,,,,,,,,,,,,,,,,,,,,,,,113.13,,,, +50,1R1TA,53,LEU,,57.75,,,,,,,,,,,,,,,,7.13,,,,,,,,,,,,,,,,,,,,,,,,,,124.11,,,, +51,1R1TA,54,LEU,,55.52,,,,,,,,,,,,,,,,7.37,,,,,,,,,,,,,,,,,,,,,,,,,,118.45,,,, +52,1R1TA,55,ALA,,54.08,,,,,,,,,,,,,,,,8.12,,,,,,,,,,,,,,,,,,,,,,,,,,119.41,,,, +53,1R1TA,56,ARG,,57.12,,,,,,,,,,,,,,,,7.53,,,,,,,,,,,,,,,,,,,,,,,,,,115.65,,,, +54,1R1TA,57,SER,,57.93,,,,,,,,,,,,,,,,7.88,,,,,,,,,,,,,,,,,,,,,,,,,,113.04,,,, +55,1R1TA,58,GLU,,57.5,,,,,,,,,,,,,,,,8.12,,,,,,,,,,,,,,,,,,,,,,,,,,122.39,,,, +56,1R1TA,59,LEU,,54.44,,,,,,,,,,,,,,,,8.25,,,,,,,,,,,,,,,,,,,,,,,,,,127.5,,,, +57,1R1TA,60,CYS,,56.85,,,,,,,,,,,,,,,,9.38,,,,,,,,,,,,,,,,,,,,,,,,,,119.54,,,, +58,1R1TA,61,VAL,,67.75,,,,,,,,,,,,,,,,7.8,,,,,,,,,,,,,,,,,,,,,,,,,,118.15,,,, +59,1R1TA,62,GLY,,46.19,,,,,,,,,,,,,,,,8.6,,,,,,,,,,,,,,,,,,,,,,,,,,108.3,,,, +60,1R1TA,63,ASP,,57.78,,,,,,,,,,,,,,,,8.09,,,,,,,,,,,,,,,,,,,,,,,,,,127.17,,,, +61,1R1TA,64,LEU,,58.59,,,,,,,,,,,,,,,,8.58,,,,,,,,,,,,,,,,,,,,,,,,,,121.28,,,, +62,1R1TA,65,ALA,,55.77,,,,,,,,,,,,,,,,8.26,,,,,,,,,,,,,,,,,,,,,,,,,,118.69,,,, +63,1R1TA,66,GLN,,58.75,,,,,,,,,,,,,,,,7.59,,,,,,,,,,,,,,,,,,,,,,,,,,115.46,,,, +64,1R1TA,67,ALA,,55.04,,,,,,,,,,,,,,,,8.21,,,,,,,,,,,,,,,,,,,,,,,,,,121.11,,,, +65,1R1TA,68,ILE,,60.65,,,,,,,,,,,,,,,,7.71,,,,,,,,,,,,,,,,,,,,,,,,,,110.73,,,, +66,1R1TA,69,GLY,,47.03,,,,,,,,,,,,,,,,8.12,,,,,,,,,,,,,,,,,,,,,,,,,,111.82,,,, +67,1R1TA,70,VAL,,59.18,,,,,,,,,,,,,,,,7.73,,,,,,,,,,,,,,,,,,,,,,,,,,113.06,,,, +68,1R1TA,71,SER,,57.85,,,,,,,,,,,,,,,,8.23,,,,,,,,,,,,,,,,,,,,,,,,,,114.94,,,, +69,1R1TA,72,GLU,,61.05,,,,,,,,,,,,,,,,9.17,,,,,,,,,,,,,,,,,,,,,,,,,,120.82,,,, +70,1R1TA,73,SER,,61.54,,,,,,,,,,,,,,,,8.45,,,,,,,,,,,,,,,,,,,,,,,,,,113.71,,,, +71,1R1TA,74,ALA,,55.49,,,,,,,,,,,,,,,,7.86,,,,,,,,,,,,,,,,,,,,,,,,,,126.01,,,, +72,1R1TA,75,VAL,,66.72,,,,,,,,,,,,,,,,8.08,,,,,,,,,,,,,,,,,,,,,,,,,,118.41,,,, +73,1R1TA,76,SER,,62.15,,,,,,,,,,,,,,,,8.47,,,,,,,,,,,,,,,,,,,,,,,,,,115.64,,,, +74,1R1TA,77,HIS,,59.7,,,,,,,,,,,,,,,,7.92,,,,,,,,,,,,,,,,,,,,,,,,,,120.07,,,, +75,1R1TA,78,GLN,,58.59,,,,,,,,,,,,,,,,7.72,,,,,,,,,,,,,,,,,,,,,,,,,,118.77,,,, +76,1R1TA,79,LEU,,57.35,,,,,,,,,,,,,,,,8.41,,,,,,,,,,,,,,,,,,,,,,,,,,117.57,,,, +77,1R1TA,80,ARG,,60.46,,,,,,,,,,,,,,,,7.83,,,,,,,,,,,,,,,,,,,,,,,,,,120.84,,,, +78,1R1TA,81,SER,,62.25,,,,,,,,,,,,,,,,7.72,,,,,,,,,,,,,,,,,,,,,,,,,,114.06,,,, +79,1R1TA,82,LEU,,57.48,,,,,,,,,,,,,,,,7.26,,,,,,,,,,,,,,,,,,,,,,,,,,118.22,,,, +80,1R1TA,83,ARG,,59.56,,,,,,,,,,,,,,,,8.87,,,,,,,,,,,,,,,,,,,,,,,,,,123.03,,,, +81,1R1TA,84,ASN,,56.22,,,,,,,,,,,,,,,,8.52,,,,,,,,,,,,,,,,,,,,,,,,,,120.66,,,, +82,1R1TA,85,LEU,,53.77,,,,,,,,,,,,,,,,7.32,,,,,,,,,,,,,,,,,,,,,,,,,,118.94,,,, +83,1R1TA,86,ARG,,57.74,,,,,,,,,,,,,,,,8.14,,,,,,,,,,,,,,,,,,,,,,,,,,111.26,,,, +84,1R1TA,87,LEU,,57.86,,,,,,,,,,,,,,,,8.7,,,,,,,,,,,,,,,,,,,,,,,,,,115.98,,,, +85,1R1TA,88,VAL,,57.81,,,,,,,,,,,,,,,,7.15,,,,,,,,,,,,,,,,,,,,,,,,,,106.94,,,, +86,1R1TA,89,SER,,56.65,,,,,,,,,,,,,,,,9.03,,,,,,,,,,,,,,,,,,,,,,,,,,116.02,,,, +87,1R1TA,90,TYR,,55.38,,,,,,,,,,,,,,,,7.9,,,,,,,,,,,,,,,,,,,,,,,,,,115.51,,,, +88,1R1TA,91,ARG,,54.93,,,,,,,,,,,,,,,,8.98,,,,,,,,,,,,,,,,,,,,,,,,,,118.49,,,, +89,1R1TA,92,LYS,,56.07,,,,,,,,,,,,,,,,9.0,,,,,,,,,,,,,,,,,,,,,,,,,,124.45,,,, +90,1R1TA,93,GLN,,56.19,,,,,,,,,,,,,,,,8.8,,,,,,,,,,,,,,,,,,,,,,,,,,126.25,,,, +91,1R1TA,94,GLY,,47.37,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +92,1R1TA,95,ARG,,55.94,,,,,,,,,,,,,,,,8.91,,,,,,,,,,,,,,,,,,,,,,,,,,124.08,,,, +93,1R1TA,96,HIS,,55.47,,,,,,,,,,,,,,,,7.93,,,,,,,,,,,,,,,,,,,,,,,,,,116.83,,,, +94,1R1TA,97,VAL,,62.29,,,,,,,,,,,,,,,,8.75,,,,,,,,,,,,,,,,,,,,,,,,,,125.01,,,, +95,1R1TA,98,TYR,,59.18,,,,,,,,,,,,,,,,8.95,,,,,,,,,,,,,,,,,,,,,,,,,,124.83,,,, +96,1R1TA,99,TYR,,57.67,,,,,,,,,,,,,,,,9.24,,,,,,,,,,,,,,,,,,,,,,,,,,123.78,,,, +97,1R1TA,100,GLN,,54.13,,,,,,,,,,,,,,,,8.43,,,,,,,,,,,,,,,,,,,,,,,,,,111.84,,,, +98,1R1TA,101,LEU,,56.0,,,,,,,,,,,,,,,,9.02,,,,,,,,,,,,,,,,,,,,,,,,,,120.26,,,, +99,1R1TA,102,GLN,,61.09,,,,,,,,,,,,,,,,8.05,,,,,,,,,,,,,,,,,,,,,,,,,,120.67,,,, +100,1R1TA,103,ASP,,52.94,,,,,,,,,,,,,,,,7.12,,,,,,,,,,,,,,,,,,,,,,,,,,106.45,,,, +101,1R1TA,104,HIS,,58.78,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +102,1R1TA,105,HIS,,59.6,,,,,,,,,,,,,,,,7.66,,,,,,,,,,,,,,,,,,,,,,,,,,119.66,,,, +103,1R1TA,106,ILE,,61.55,,,,,,,,,,,,,,,,7.6,,,,,,,,,,,,,,,,,,,,,,,,,,120.61,,,, +104,1R1TA,107,VAL,,66.83,,,,,,,,,,,,,,,,7.11,,,,,,,,,,,,,,,,,,,,,,,,,,119.07,,,, +105,1R1TA,108,ALA,,55.09,,,,,,,,,,,,,,,,7.99,,,,,,,,,,,,,,,,,,,,,,,,,,118.83,,,, +106,1R1TA,109,LEU,,59.95,,,,,,,,,,,,,,,,8.51,,,,,,,,,,,,,,,,,,,,,,,,,,122.13,,,, +107,1R1TA,110,TYR,,62.7,,,,,,,,,,,,,,,,8.14,,,,,,,,,,,,,,,,,,,,,,,,,,118.37,,,, +108,1R1TA,111,GLN,,59.05,,,,,,,,,,,,,,,,8.78,,,,,,,,,,,,,,,,,,,,,,,,,,116.86,,,, +109,1R1TA,112,ASN,,58.15,,,,,,,,,,,,,,,,8.37,,,,,,,,,,,,,,,,,,,,,,,,,,114.54,,,, +110,1R1TA,113,ALA,,55.52,,,,,,,,,,,,,,,,7.64,,,,,,,,,,,,,,,,,,,,,,,,,,120.52,,,, +111,1R1TA,114,LEU,,58.29,,,,,,,,,,,,,,,,8.08,,,,,,,,,,,,,,,,,,,,,,,,,,119.13,,,, +112,1R1TA,115,ASP,,57.21,,,,,,,,,,,,,,,,8.61,,,,,,,,,,,,,,,,,,,,,,,,,,118.23,,,, +113,1R1TA,116,HIS,,58.29,,,,,,,,,,,,,,,,7.29,,,,,,,,,,,,,,,,,,,,,,,,,,117.59,,,, +114,1R1TA,117,LEU,,57.61,,,,,,,,,,,,,,,,7.71,,,,,,,,,,,,,,,,,,,,,,,,,,120.75,,,, +115,1R1TA,118,GLN,,57.03,,,,,,,,,,,,,,,,7.65,,,,,,,,,,,,,,,,,,,,,,,,,,114.54,,,, +116,1R1TA,119,GLU,,57.42,,,,,,,,,,,,,,,,7.15,,,,,,,,,,,,,,,,,,,,,,,,,,118.4,,,, +117,1R1TA,120,CYS,,58.86,,,,,,,,,,,,,,,,7.83,,,,,,,,,,,,,,,,,,,,,,,,,,117.42,,,, +118,1R1TA,121,ARG,,57.69,,,,,,,,,,,,,,,,7.77,,,,,,,,,,,,,,,,,,,,,,,,,,127.93,,,, diff --git a/train_model/test_targets/1R69_.csv b/train_model/test_targets/1R69_.csv index 437b9d5..4732c04 100644 --- a/train_model/test_targets/1R69_.csv +++ b/train_model/test_targets/1R69_.csv @@ -1,64 +1,70 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1R69,SER,1,,4.38,,,, -1R69,ILE,2,9.48,4.05,,,, -1R69,SER,3,7.77,3.89,,,, -1R69,SER,4,7.78,4.24,,,, -1R69,ARG,5,7.99,4.15,,,, -1R69,VAL,6,8.38,3.5,,,, -1R69,LYS,7,7.74,4.08,,,, -1R69,SER,8,8.22,4.19,,,, -1R69,LYS,9,8.29,4.35,,,, -1R69,ARG,10,9.02,3.77,,,, -1R69,ILE,11,8.34,3.87,,,, -1R69,GLN,12,8.27,4.09,,,, -1R69,LEU,13,7.91,4.3,,,, -1R69,GLY,14,8.13,,,,, -1R69,LEU,15,7.54,4.88,,,, -1R69,ASN,16,9.38,4.79,,,, -1R69,GLN,17,8.96,3.67,,,, -1R69,ALA,18,8.46,3.87,,,, -1R69,GLU,19,9.05,4.06,,,, -1R69,LEU,20,8.22,4.08,,,, -1R69,ALA,21,8.4,3.42,,,, -1R69,GLN,22,7.94,4.11,,,, -1R69,LYS,23,7.67,4.09,,,, -1R69,VAL,24,7.83,3.73,,,, -1R69,GLY,25,7.96,,,,, -1R69,THR,26,7.73,4.83,,,, -1R69,THR,27,8.31,4.6,,,, -1R69,GLN,28,9.44,3.58,,,, -1R69,GLN,29,8.84,4.03,,,, -1R69,SER,30,7.99,4.35,,,, -1R69,ILE,31,7.48,3.98,,,, -1R69,GLU,32,8.51,4.01,,,, -1R69,GLN,33,8.48,4.18,,,, -1R69,LEU,34,7.55,4.41,,,, -1R69,GLU,35,8.8,3.95,,,, -1R69,ASN,36,8.35,4.88,,,, -1R69,GLY,37,7.6,,,,, -1R69,LYS,38,8.36,4.28,,,, -1R69,THR,39,7.67,4.42,,,, -1R69,LYS,40,8.57,4.26,,,, -1R69,ARG,41,8.3,4.51,,,, -1R69,PRO,42,,4.32,,,, -1R69,ARG,43,9.13,4.16,,,, -1R69,PHE,44,6.32,5.28,,,, -1R69,LEU,45,7.29,4.08,,,, -1R69,PRO,46,,4.15,,,, -1R69,GLU,47,8.92,4.19,,,, -1R69,LEU,48,8.81,4.18,,,, -1R69,ALA,49,8.62,3.87,,,, -1R69,SER,50,7.9,4.31,,,, -1R69,ALA,51,8.15,4.13,,,, -1R69,LEU,52,7.79,4.31,,,, -1R69,GLY,53,7.91,,,,, -1R69,VAL,54,8.09,4.76,,,, -1R69,SER,55,8.41,4.82,,,, -1R69,VAL,56,9.04,3.57,,,, -1R69,ASP,57,8.41,4.35,,,, -1R69,TRP,58,8.51,4.09,,,, -1R69,LEU,59,8.04,3.53,,,, -1R69,LEU,60,8.41,4.01,,,, -1R69,ASN,61,8.43,4.89,,,, -1R69,GLY,62,8.52,,,,, -1R69,THR,63,7.91,4.41,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1R69_,1,SER,,,,,,,,,,,,,,,,,,,4.38,,4.22,4.44,,,,,,,,,,,,,,,,,,,,,,,,,, +1,1R69_,2,ILE,,,,,,,,,,,,,,,,,,9.48,4.05,2.0,,,0.85,,,,,,,,,,,,,1.07,1.66,1.07,,,,,,,,,, +2,1R69_,3,SER,,,,,,,,,,,,,,,,,,7.77,3.89,,3.93,4.12,,,,,,,,,,,,,,,,,,,,,,,,,, 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+14,1R69_,15,LEU,,,,,,,,,,,,,,,,,,7.54,4.88,,1.71,1.49,0.83,0.81,,,,,,,,,,1.61,,,,,,,,,,,,,, +15,1R69_,16,ASN,,,,,,,,,,,,,,,,,,9.38,4.79,,3.48,2.92,,,7.5,7.03,,,,,,,,,,,,,,,,,,,,,, +16,1R69_,17,GLN,,,,,,,,,,,,,,,,,,8.96,3.67,,2.28,1.71,,,,,,,,,,7.81,7.33,,,,,2.09,2.65,,,,,,,,, +17,1R69_,18,ALA,,,,,,,,,,,,,,,,,,8.46,3.87,1.51,,,,,,,,,,,,,,,,,,,,,,,,,,,, +18,1R69_,19,GLU,,,,,,,,,,,,,,,,,,9.05,4.06,,2.26,1.93,,,,,,,,,,,,,,,,2.62,1.93,,,,,,,,, +19,1R69_,20,LEU,,,,,,,,,,,,,,,,,,8.22,4.08,,1.23,1.93,0.87,0.91,,,,,,,,,,1.49,,,,,,,,,,,,,, +20,1R69_,21,ALA,,,,,,,,,,,,,,,,,,8.4,3.42,1.28,,,,,,,,,,,,,,,,,,,,,,,,,,,, +21,1R69_,22,GLN,,,,,,,,,,,,,,,,,,7.94,4.11,,2.22,2.22,,,,,,,,,,7.55,6.91,,,,,2.46,2.54,,,,,,,,, +22,1R69_,23,LYS,,,,,,,,,,,,,,,,,,7.67,4.09,,1.94,1.98,,1.72,,,1.72,,,3.12,3.02,,,,,,,1.61,1.67,,,,,,,,, +23,1R69_,24,VAL,,,,,,,,,,,,,,,,,,7.83,3.73,1.93,,,,,,,,,,,,,,,0.72,,,0.85,,,,,,,,,, +24,1R69_,25,GLY,,,,,,,,,,,,,,,,,,7.96,4.015,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +25,1R69_,26,THR,,,,,,,,,,,,,,,,,,7.73,4.83,3.29,,,,,,,,,,,,,,,,,,0.45,,,,,,,,,, +26,1R69_,27,THR,,,,,,,,,,,,,,,,,,8.31,4.6,4.72,,,,,,,,,,,,,,,,,,1.3,,,,,,,,,, +27,1R69_,28,GLN,,,,,,,,,,,,,,,,,,9.44,3.58,,2.12,2.03,,,,,,,,,,7.58,7.0,,,,,2.13,2.25,,,,,,,,, +28,1R69_,29,GLN,,,,,,,,,,,,,,,,,,8.84,4.03,,2.0,2.13,,,,,,,,,,7.68,6.97,,,,,2.47,2.47,,,,,,,,, +29,1R69_,30,SER,,,,,,,,,,,,,,,,,,7.99,4.35,,4.24,4.03,,,,,,,,,,,,,,,,,,,,,,,,,, +30,1R69_,31,ILE,,,,,,,,,,,,,,,,,,7.48,3.98,2.33,,,0.5,,,,,,,,,,,,,1.19,1.71,0.91,,,,,,,,,, +31,1R69_,32,GLU,,,,,,,,,,,,,,,,,,8.51,4.01,,2.13,2.25,,,,,,,,,,,,,,,,2.25,2.32,,,,,,,,, +32,1R69_,33,GLN,,,,,,,,,,,,,,,,,,8.48,4.18,,2.09,2.16,,,,,,,,,,7.52,6.95,,,,,2.46,2.68,,,,,,,,, +33,1R69_,34,LEU,,,,,,,,,,,,,,,,,,7.55,4.41,,1.81,2.31,0.91,1.04,,,,,,,,,,1.58,,,,,,,,,,,,,, +34,1R69_,35,GLU,,,,,,,,,,,,,,,,,,8.8,3.95,,1.97,2.08,,,,,,,,,,,,,,,,2.71,2.71,,,,,,,,, +35,1R69_,36,ASN,,,,,,,,,,,,,,,,,,8.35,4.88,,2.99,2.99,,,7.64,6.89,,,,,,,,,,,,,,,,,,,,,, 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+46,1R69_,47,GLU,,,,,,,,,,,,,,,,,,8.92,4.19,,2.45,2.22,,,,,,,,,,,,,,,,2.78,2.39,,,,,,,,, +47,1R69_,48,LEU,,,,,,,,,,,,,,,,,,8.81,4.18,,1.71,2.29,1.02,1.02,,,,,,,,,,1.71,,,,,,,,,,,,,, +48,1R69_,49,ALA,,,,,,,,,,,,,,,,,,8.62,3.87,1.56,,,,,,,,,,,,,,,,,,,,,,,,,,,, +49,1R69_,50,SER,,,,,,,,,,,,,,,,,,7.9,4.31,,4.02,4.02,,,,,,,,,,,,,,,,,,,,,,,,,, +50,1R69_,51,ALA,,,,,,,,,,,,,,,,,,8.15,4.13,1.39,,,,,,,,,,,,,,,,,,,,,,,,,,,, +51,1R69_,52,LEU,,,,,,,,,,,,,,,,,,7.79,4.31,,1.98,1.63,1.02,0.82,,,,,,,,,,1.61,,,,,,,,,,,,,, +52,1R69_,53,GLY,,,,,,,,,,,,,,,,,,7.91,3.95,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +53,1R69_,54,VAL,,,,,,,,,,,,,,,,,,8.09,4.76,2.29,,,,,,,,,,,,,,,0.45,,,1.02,,,,,,,,,, +54,1R69_,55,SER,,,,,,,,,,,,,,,,,,8.41,4.82,,4.05,4.45,,,,,,,,,,,,,,,,,,,,,,,,,, +55,1R69_,56,VAL,,,,,,,,,,,,,,,,,,9.04,3.57,2.09,,,,,,,,,,,,,,,1.0,,,1.07,,,,,,,,,, +56,1R69_,57,ASP,,,,,,,,,,,,,,,,,,8.41,4.35,,2.65,2.74,,,,,,,,,,,,,,,,,,,,,,,,,, +57,1R69_,58,TRP,,,,,,,,,,,,,,,,,,8.51,4.09,,3.34,3.44,7.22,,,,,,10.35,,7.36,,,,,,,,,7.29,,7.61,6.83,,,,, +58,1R69_,59,LEU,,,,,,,,,,,,,,,,,,8.04,3.53,,2.25,1.34,0.91,0.98,,,,,,,,,,2.08,,,,,,,,,,,,,, +59,1R69_,60,LEU,,,,,,,,,,,,,,,,,,8.41,4.01,,1.8,1.42,0.86,0.85,,,,,,,,,,1.73,,,,,,,,,,,,,, +60,1R69_,61,ASN,,,,,,,,,,,,,,,,,,8.43,4.89,,2.73,2.73,,,7.76,7.06,,,,,,,,,,,,,,,,,,,,,, +61,1R69_,62,GLY,,,,,,,,,,,,,,,,,,8.52,3.355,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +62,1R69_,63,THR,,,,,,,,,,,,,,,,,,7.91,4.41,4.25,,,,,,,,,,,,,,,,,,1.3,,,,,,,,,, +63,1R69_,64,SER,,,,,,,,,,,,,,,,,,8.67,4.59,,3.95,3.98,,,,,,,,,,,,,,,,,,,,,,,,,, +64,1R69_,65,ASP,,,,,,,,,,,,,,,,,,8.57,4.7,,2.71,2.71,,,,,,,,,,,,,,,,,,,,,,,,,, +65,1R69_,66,SER,,,,,,,,,,,,,,,,,,8.43,4.44,,3.84,3.91,,,,,,,,,,,,,,,,,,,,,,,,,, +66,1R69_,67,ASN,,,,,,,,,,,,,,,,,,8.58,4.76,,2.8,2.8,,,7.73,7.0,,,,,,,,,,,,,,,,,,,,,, +67,1R69_,68,VAL,,,,,,,,,,,,,,,,,,8.08,4.12,2.12,,,,,,,,,,,,,,,0.95,,,0.95,,,,,,,,,, +68,1R69_,69,ARG,,,,,,,,,,,,,,,,,,8.1,4.23,,1.76,1.9,,3.23,,,3.23,7.26,,,,,,,,,,1.58,1.58,,,,,,,,, diff --git a/train_model/test_targets/1RB4B.csv b/train_model/test_targets/1RB4B.csv index 07adfc2..1c54bf5 100644 --- a/train_model/test_targets/1RB4B.csv +++ b/train_model/test_targets/1RB4B.csv @@ -1,33 +1,33 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1RB4B,ARG,1,7.99,4.13,,,, -1RB4B,MET,2,8.61,4.07,,,, -1RB4B,LYS,3,7.83,4.14,,,, -1RB4B,GLN,4,7.78,4.13,,,, -1RB4B,LEU,5,8.23,4.08,,,, -1RB4B,GLU,6,8.56,3.86,,,, -1RB4B,ASP,7,8.73,4.39,,,, -1RB4B,LYS,8,8.03,4.23,,,, -1RB4B,VAL,9,8.51,3.42,,,, -1RB4B,GLU,10,7.75,4.0,,,, -1RB4B,GLU,11,8.24,4.11,,,, -1RB4B,LEU,12,8.74,4.01,,,, -1RB4B,LEU,13,9.05,4.06,,,, -1RB4B,SER,14,7.78,4.36,,,, -1RB4B,LYS,15,,,,,, -1RB4B,ALA,16,7.78,4.01,,,, -1RB4B,TYR,17,8.26,4.39,,,, -1RB4B,HIS,18,7.93,4.38,,,, -1RB4B,LEU,19,8.66,3.98,,,, -1RB4B,GLU,20,8.88,3.94,,,, -1RB4B,ASN,21,7.77,4.44,,,, -1RB4B,GLU,22,8.04,4.39,,,, -1RB4B,VAL,23,8.68,3.39,,,, -1RB4B,ALA,24,7.78,4.01,,,, -1RB4B,ARG,25,7.94,3.98,,,, -1RB4B,LEU,26,8.47,3.98,,,, -1RB4B,LYS,27,9.01,3.82,,,, -1RB4B,LYS,28,7.38,4.13,,,, -1RB4B,LEU,29,7.49,4.19,,,, -1RB4B,VAL,30,7.79,4.08,,,, -1RB4B,GLY,31,7.88,,,,, -1RB4B,GLU,32,7.96,4.38,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1RB4B,2,MET,,,,,,,,,,,,,,,,,,8.61,4.07,,2.08,2.08,,,,,,,,,,,,,,,,,,,,,,,,,, +1,1RB4B,3,LYS,,,,,,,,,,,,,,,,,,7.83,4.14,,1.84,1.84,,,,,,,,,,,,,,,,,,,,,,,,,, +2,1RB4B,4,GLN,,,,,,,,,,,,,,,,,,7.78,4.13,,2.22,2.22,,,,,,,,,,,,,,,,,,,,,,,,,, +3,1RB4B,5,LEU,,,,,,,,,,,,,,,,,,8.23,4.08,,2.13,1.34,,,,,,,,,,,,,,,,,,,,,,,,,, +4,1RB4B,6,GLU,,,,,,,,,,,,,,,,,,8.56,3.86,,2.28,2.28,,,,,,,,,,,,,,,,,,,,,,,,,, +5,1RB4B,7,ASP,,,,,,,,,,,,,,,,,,8.73,4.39,,2.85,2.68,,,,,,,,,,,,,,,,,,,,,,,,,, +6,1RB4B,8,LYS,,,,,,,,,,,,,,,,,,8.03,4.23,,2.13,2.03,,,,,,,,,,,,,,,,,,,,,,,,,, +7,1RB4B,9,VAL,,,,,,,,,,,,,,,,,,8.51,3.42,2.27,,,,,,,,,,,,,,,,,,,,,,,,,,,, +8,1RB4B,10,GLU,,,,,,,,,,,,,,,,,,7.75,4.0,,2.18,2.18,,,,,,,,,,,,,,,,,,,,,,,,,, +9,1RB4B,11,GLU,,,,,,,,,,,,,,,,,,8.24,4.11,,2.3,2.28,,,,,,,,,,,,,,,,,,,,,,,,,, +10,1RB4B,12,LEU,,,,,,,,,,,,,,,,,,8.74,4.01,,2.09,1.27,,,,,,,,,,,,,,,,,,,,,,,,,, +11,1RB4B,13,LEU,,,,,,,,,,,,,,,,,,9.05,4.06,,1.96,1.46,,,,,,,,,,,,,,,,,,,,,,,,,, +12,1RB4B,14,SER,,,,,,,,,,,,,,,,,,7.78,4.36,,4.09,4.09,,,,,,,,,,,,,,,,,,,,,,,,,, +13,1RB4B,15,LYS,,,,,,,,,,,,,,,,,,8.33,4.21,,1.94,1.94,,,,,,,,,,,,,,,,,,,,,,,,,, +14,1RB4B,16,ASN,,,,,,,,,,,,,,,,,,8.87,4.39,,3.28,2.75,,,,,,,,,,,,,,,,,,,,,,,,,, +15,1RB4B,17,TYR,,,,,,,,,,,,,,,,,,8.26,4.39,,3.28,3.15,,,,,,,,,,,,,,,,,,,,,,,,,, +16,1RB4B,18,HIS,,,,,,,,,,,,,,,,,,7.93,4.38,,3.44,3.44,,,,,,,,,,,,,,,,,,,,,,,,,, +17,1RB4B,19,LEU,,,,,,,,,,,,,,,,,,8.66,3.98,,2.16,1.33,,,,,,,,,,,,,,,,,,,,,,,,,, +18,1RB4B,20,GLU,,,,,,,,,,,,,,,,,,8.88,3.94,,2.19,2.01,,,,,,,,,,,,,,,,,,,,,,,,,, +19,1RB4B,21,ASN,,,,,,,,,,,,,,,,,,7.77,4.44,,2.84,2.76,,,,,,,,,,,,,,,,,,,,,,,,,, +20,1RB4B,22,GLU,,,,,,,,,,,,,,,,,,8.04,4.39,,2.16,2.02,,,,,,,,,,,,,,,,,,,,,,,,,, +21,1RB4B,23,VAL,,,,,,,,,,,,,,,,,,8.68,3.39,2.12,,,,,,,,,,,,,,,,,,,,,,,,,,,, +22,1RB4B,24,ALA,,,,,,,,,,,,,,,,,,7.78,4.01,1.49,,,,,,,,,,,,,,,,,,,,,,,,,,,, +23,1RB4B,25,ARG,,,,,,,,,,,,,,,,,,7.94,3.98,,2.13,2.13,,,,,,,,,,,,,,,,,,,,,,,,,, +24,1RB4B,26,LEU,,,,,,,,,,,,,,,,,,8.47,3.98,,1.97,1.32,,,,,,,,,,,,,,,,,,,,,,,,,, +25,1RB4B,27,LYS,,,,,,,,,,,,,,,,,,9.01,3.82,,1.83,1.83,,,,,,,,,,,,,,,,,,,,,,,,,, +26,1RB4B,28,LYS,,,,,,,,,,,,,,,,,,7.38,4.13,,1.97,1.9,,,,,,,,,,,,,,,,,,,,,,,,,, +27,1RB4B,29,LEU,,,,,,,,,,,,,,,,,,7.49,4.19,,2.05,1.62,,,,,,,,,,,,,,,,,,,,,,,,,, +28,1RB4B,30,VAL,,,,,,,,,,,,,,,,,,7.79,4.08,2.24,,,,,,,,,,,,,,,,,,,,,,,,,,,, +29,1RB4B,31,GLY,,,,,,,,,,,,,,,,,,7.88,3.99,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +30,1RB4B,32,GLU,,,,,,,,,,,,,,,,,,7.96,4.38,,1.77,1.77,,,,,,,,,,,,,,,,,,,,,,,,,, +31,1RB4B,33,ARG,,,,,,,,,,,,,,,,,,7.99,4.13,,1.83,1.7,,,,,,,,,,,,,,,,,,,,,,,,,, diff --git a/train_model/test_targets/1RCF_.csv b/train_model/test_targets/1RCF_.csv index bf24bd8..a485557 100644 --- a/train_model/test_targets/1RCF_.csv +++ b/train_model/test_targets/1RCF_.csv @@ -1,170 +1,105 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1RCF,SER,1,,,,,, -1RCF,LYS,2,,,,,, -1RCF,LYS,3,8.05,4.73,,,,119.5 -1RCF,ILE,4,8.48,4.7,,,,119.3 -1RCF,GLY,5,8.06,,,,,116.9 -1RCF,LEU,6,8.7,5.94,,,, -1RCF,PHE,7,9.41,5.53,,,, -1RCF,TYR,8,8.53,6.48,,,, -1RCF,GLY,9,,,,,, -1RCF,THR,10,,,,,, -1RCF,GLN,11,,,,,, -1RCF,THR,12,,,,,, -1RCF,GLY,13,,,,,, -1RCF,LYS,14,8.12,4.82,,,,124.7 -1RCF,THR,15,,,,,, -1RCF,GLU,16,,,,,, -1RCF,SER,17,,,,,, -1RCF,VAL,18,7.58,3.5,,,, -1RCF,ALA,19,,3.83,,,, -1RCF,GLU,20,7.88,3.66,,,,116.2 -1RCF,ILE,21,7.43,3.85,,,, -1RCF,ILE,22,8.19,3.3,,,,119.9 -1RCF,ARG,23,8.41,3.74,,,, -1RCF,ASP,24,7.97,4.45,,,,119.7 -1RCF,GLU,25,8.45,4.07,,,,120.4 -1RCF,PHE,26,8.02,4.05,,,, -1RCF,GLY,27,8.0,,,,, -1RCF,ASN,28,8.93,4.37,,,, -1RCF,ASP,29,8.9,4.53,,,, -1RCF,VAL,30,7.7,4.08,,,,118.0 -1RCF,VAL,31,7.82,4.8,,,, -1RCF,THR,32,8.54,4.37,,,,123.5 -1RCF,LEU,33,8.58,4.72,,,,127.1 -1RCF,HIS,34,9.18,4.33,,,,121.2 -1RCF,ASP,35,8.18,3.72,,,,124.9 -1RCF,VAL,36,8.25,4.18,,,,121.7 -1RCF,SER,37,8.71,4.27,,,,116.5 -1RCF,GLN,38,7.68,4.56,,,, -1RCF,ALA,39,7.36,4.58,,,,122.3 -1RCF,GLU,40,8.56,4.64,,,, -1RCF,VAL,41,9.15,3.63,,,,122.3 -1RCF,THR,42,7.29,3.87,,,, -1RCF,ASP,43,8.12,4.44,,,,122.7 -1RCF,LEU,44,7.35,3.84,,,, -1RCF,ASN,45,7.43,4.16,,,,112.3 -1RCF,ASP,46,7.37,4.3,,,,116.6 -1RCF,TYR,47,6.77,4.67,,,,115.1 -1RCF,GLN,48,9.42,4.14,,,,121.0 -1RCF,TYR,49,6.86,5.21,,,,116.4 -1RCF,LEU,50,8.97,5.55,,,,123.0 -1RCF,ILE,51,8.98,5.13,,,,119.4 -1RCF,ILE,52,9.44,5.14,,,, -1RCF,GLY,53,9.24,,,,, -1RCF,CYS,54,,,,,, -1RCF,PRO,55,,,,,, -1RCF,THR,56,,,,,, -1RCF,TRP,57,,,,,, -1RCF,ASN,58,,,,,, -1RCF,ILE,59,,,,,, -1RCF,GLY,60,,,,,, -1RCF,GLU,61,,,,,, -1RCF,LEU,62,,,,,, -1RCF,GLN,63,,,,,, -1RCF,SER,64,8.8,4.32,,,, -1RCF,ASP,65,,,,,, -1RCF,TRP,66,,,,,, -1RCF,GLU,67,,,,,, -1RCF,GLY,68,,,,,, -1RCF,LEU,69,8.0,4.18,,,, -1RCF,TYR,70,,,,,, -1RCF,SER,71,8.06,4.31,,,, -1RCF,GLU,72,7.81,4.52,,,, -1RCF,LEU,73,7.51,4.03,,,, -1RCF,ASP,74,7.88,4.38,,,, -1RCF,ASP,75,7.83,4.76,,,, -1RCF,VAL,76,7.58,3.97,,,,121.1 -1RCF,ASP,77,8.59,4.88,,,, -1RCF,PHE,78,8.42,,,,,123.1 -1RCF,ASN,79,8.59,4.44,,,,119.0 -1RCF,GLY,80,8.53,,,,,113.3 -1RCF,LYS,81,8.13,4.85,,,,118.9 -1RCF,LEU,82,8.13,5.59,,53.9,,123.8 -1RCF,VAL,83,8.92,5.12,,,, -1RCF,ALA,84,8.84,5.38,,,, -1RCF,TYR,85,9.67,5.79,,,, -1RCF,PHE,86,9.03,5.15,,,, -1RCF,GLY,87,,,,,, -1RCF,THR,88,,,,,, -1RCF,GLY,89,8.24,,,,, -1RCF,ASP,90,,,,,, -1RCF,GLN,91,,,,,, -1RCF,ILE,92,7.92,4.12,,,, -1RCF,GLY,93,,,,,, -1RCF,TYR,94,,4.81,,,, -1RCF,ALA,95,7.95,4.24,,,, -1RCF,ASP,96,,,,,, -1RCF,ASN,97,,,,,, -1RCF,PHE,98,,,,,, -1RCF,GLN,99,,,,,, -1RCF,ASP,100,,,,,, -1RCF,ALA,101,,,,,, -1RCF,ILE,102,,,,,, -1RCF,GLY,103,7.19,,,,, -1RCF,ILE,104,,,,,, -1RCF,LEU,105,,,,,, -1RCF,GLU,106,7.84,3.85,,,, -1RCF,GLU,107,,,,,, -1RCF,LYS,108,,4.04,,,, -1RCF,ILE,109,,2.91,,,, -1RCF,SER,110,,4.83,,,, -1RCF,GLN,111,8.25,4.16,,,,123.5 -1RCF,ARG,112,7.41,4.45,,,,116.5 -1RCF,GLY,113,7.73,,,,,106.2 -1RCF,GLY,114,8.43,,,,,109.9 -1RCF,LYS,115,8.12,4.82,,,,124.7 -1RCF,THR,116,8.8,5.39,,,, -1RCF,VAL,117,9.11,4.66,,,, -1RCF,GLY,118,,,,,, -1RCF,TYR,119,,,,,, -1RCF,TRP,120,,,,,, -1RCF,SER,121,,,,,, -1RCF,THR,122,,,,,, -1RCF,ASP,123,8.17,4.55,,,, -1RCF,GLY,124,,,,,, -1RCF,TYR,125,,,,,, -1RCF,ASP,126,8.24,4.56,,,, -1RCF,PHE,127,8.06,4.44,,,, -1RCF,ASN,128,,,,,, -1RCF,ASP,129,,,,,, -1RCF,SER,130,,,,,, -1RCF,LYS,131,,,,,, -1RCF,ALA,132,,,,,, -1RCF,LEU,133,,,,,, -1RCF,ARG,134,,,,,, -1RCF,ASN,135,,,,,, -1RCF,GLY,136,8.53,,,,,113.3 -1RCF,LYS,137,,,,,, -1RCF,PHE,138,,,,,, -1RCF,VAL,139,,,,,, -1RCF,GLY,140,,,,,, -1RCF,LEU,141,,2.9,,,, -1RCF,ALA,142,,,,,, -1RCF,LEU,143,,,,,, -1RCF,ASP,144,8.45,4.65,,,, -1RCF,GLU,145,8.62,4.2,,,,121.2 -1RCF,ASP,146,8.09,4.6,,,, -1RCF,ASN,147,8.44,,,,, -1RCF,GLN,148,,,,,, -1RCF,SER,149,8.8,4.32,,,, -1RCF,ASP,150,,,,,, -1RCF,LEU,151,,,,,, -1RCF,THR,152,8.2,4.23,,,, -1RCF,ASP,153,8.38,4.51,,,,121.9 -1RCF,ASP,154,8.29,4.52,,,,120.5 -1RCF,ARG,155,8.37,4.17,,,,121.3 -1RCF,ILE,156,8.21,3.55,,,,118.2 -1RCF,LYS,157,8.09,3.61,,,, -1RCF,SER,158,8.36,4.46,,,, -1RCF,TRP,159,,,,,, -1RCF,VAL,160,8.61,2.91,,,, -1RCF,ALA,161,7.57,3.86,,55.5,, -1RCF,GLN,162,7.69,4.01,,,,120.1 -1RCF,LEU,163,8.54,3.38,,,, -1RCF,LYS,164,8.73,3.84,,,, -1RCF,SER,165,7.13,4.38,,,, -1RCF,GLU,166,8.54,,,,, -1RCF,PHE,167,9.23,4.72,,,, -1RCF,GLY,168,7.54,,,,, -1RCF,LEU,169,8.0,4.18,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1RCF_,3,LYS,,,,,,,,,,,,,,,,,,8.05,4.73,,1.99,1.99,,,,,,,,,,,,,,,,1.62,1.54,,,,,119.8,,,, +1,1RCF_,4,ILE,,,,,14.5,,,,,,,,16.7,,,,,8.48,4.7,1.28,,,-0.12,,,,,,,,,,,,,1.11,0.55,0.35,,,,,,119.6,,,, +2,1RCF_,5,GLY,,,,,,,,,,,,,,,,,,8.06,3.0250000000000004,,,,,,,,,,,,,,,,,,,,,,,,,117.2,,,, +3,1RCF_,6,LEU,,,,,,,,,,,,,,,,,,8.7,5.94,,1.9,1.9,1.02,1.11,,,,,,,,,,,,,,,,,,,,130.2,,,, +4,1RCF_,7,PHE,,56.2,,,,,,130.6,,,,,,,,,,9.41,5.53,,3.07,2.68,6.91,6.91,,,,,6.68,6.68,,,,,,,,,,,6.5,,,128.3,,,, +5,1RCF_,8,TYR,,,,,,,,117.2,,,,,,,,,,8.53,6.48,,,,6.85,6.85,,,,,6.53,6.53,,,,,,,,,,,,,,,,,, +6,1RCF_,18,VAL,,66.3,,,,,,,,,,,,,,,,7.58,3.5,2.1,,,,,,,,,,,,,,,0.94,,,0.55,,,,,,,,,, +7,1RCF_,19,ALA,,,,,,,,,,,,,,,,,,,3.83,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +8,1RCF_,20,GLU,,,,,,,,,,,,,,,,,,7.88,3.66,,2.13,1.99,,,,,,,,,,,,,,,,2.47,2.47,,,,,116.5,,,, +9,1RCF_,21,ILE,,,,,,,,,,,,,,,,,,7.43,3.85,1.94,,,0.82,,,,,,,,,,,,,,,,,,,,,120.0,,,, +10,1RCF_,22,ILE,,66.5,,,14.8,,,,,,,,,,,,,8.19,3.3,1.82,,,0.28,,,,,,,,,,,,,,0.58,0.93,,,,,,120.2,,,, +11,1RCF_,23,ARG,,,,,,,,,,,,,,,,,,8.41,3.74,,2.37,,,,,,,,,,,,,,,,,,,,,,,,,,, +12,1RCF_,24,ASP,,,,,,,,,,,,,,,,,,7.97,4.45,,2.86,2.86,,,,,,,,,,,,,,,,,,,,,,120.0,,,, +13,1RCF_,25,GLU,,,,,,,,,,,,,,,,,,8.45,4.07,,2.03,1.88,,,,,,,,,,,,,,,,2.26,2.26,,,,,120.7,,,, +14,1RCF_,26,PHE,,,,,,,,,,,,,,,,,,8.02,4.05,,2.99,2.99,7.28,7.28,,,,,6.85,6.85,,,,,,,,,,,,,,117.4,,,, +15,1RCF_,27,GLY,,,,,,,,,,,,,,,,,,8.0,4.140000000000001,,,,,,,,,,,,,,,,,,,,,,,,,106.2,,,, +16,1RCF_,28,ASN,,,,,,,,,,,,,,,,,,8.93,4.37,,2.86,2.86,,,7.68,6.98,,,,,,,,,,,,,,,,,,,113.5,,, +17,1RCF_,29,ASP,,,,,,,,,,,,,,,,,,8.9,4.53,,2.77,2.71,,,,,,,,,,,,,,,,,,,,,,,,,, +18,1RCF_,30,VAL,,,,,,,,,,,,,,,,,,7.7,4.08,2.06,,,,,,,,,,,,,,,1.02,,,0.87,,,,,,118.3,,,, +19,1RCF_,31,VAL,,,,,,,,,,,,,,,,,,7.82,4.8,1.79,,,,,,,,,,,,,,,0.59,,,0.62,,,,,,,,,, +20,1RCF_,32,THR,,,,,,,,,,,,,,,,,,8.54,4.37,4.11,,,,,,,,,,,,,,,,,,0.89,,,,,,123.8,,,, +21,1RCF_,33,LEU,,,,,,,,,,,,,,,,,,8.58,4.72,,1.8,1.64,0.89,0.77,,,,,,,,,,1.53,,,,,,,,,,127.4,,,, +22,1RCF_,34,HIS,,,,,,,,136.7,,,,,,,,,,9.18,4.33,,,,,5.83,,,,,7.84,,,,,,,,,,,,,,,121.5,,,, +23,1RCF_,35,ASP,,,,,,,,,,,,,,,,,,8.18,3.72,,2.63,2.38,,,,,,,,,,,,,,,,,,,,,,125.2,,,, +24,1RCF_,36,VAL,,,,,,,,,,,,,,,,,,8.25,4.18,2.15,,,,,,,,,,,,,,,0.93,,,0.93,,,,,,122.0,,,, +25,1RCF_,37,SER,,,,,,,,,,,,,,,,,,8.71,4.27,,3.93,3.93,,,,,,,,,,,,,,,,,,,,,,116.8,,,, +26,1RCF_,38,GLN,,,,,,,,,,,,,,,,,,7.68,4.56,,1.86,1.86,,,,,,,,,,7.49,6.82,,,,,2.31,2.31,,,,,119.1,,,,112.6 +27,1RCF_,39,ALA,,,20.6,,,,,,,,,,,,,,,7.36,4.58,1.43,,,,,,,,,,,,,,,,,,,,,,,,122.6,,,, +28,1RCF_,40,GLU,,,,,,,,,,,,,,,,,,8.56,4.64,,2.14,1.79,,,,,,,,,,,,,,,,2.34,2.28,,,,,,,,, +29,1RCF_,41,VAL,,65.8,,,,,,,,,,,,,,,,9.15,3.63,2.08,,,,,,,,,,,,,,,0.93,,,0.93,,,,,,122.6,,,, +30,1RCF_,42,THR,,,,,,,,,,,,,,,,,,7.29,3.87,,,,,,,,,,,,,,,,,,,1.21,,,,,,108.0,,,, +31,1RCF_,43,ASP,,,,,,,,,,,,,,,,,,8.12,4.44,,2.96,2.59,,,,,,,,,,,,,,,,,,,,,,123.0,,,, +32,1RCF_,44,LEU,,,,,,23.2,,,,,,,,,,,,7.35,3.84,,1.65,,0.66,0.07,,,,,,,,,,1.13,,,,,,,,,,,,,, +33,1RCF_,45,ASN,,,,,,,,,,,,,,,,,,7.43,4.16,,2.77,1.22,,,7.64,7.07,,,,,,,,,,,,,,,,,,112.6,113.2,,, +34,1RCF_,46,ASP,,,,,,,,,,,,,,,,,,7.37,4.3,,2.31,2.14,,,,,,,,,,,,,,,,,,,,,,116.9,,,, +35,1RCF_,47,TYR,,,,,,,,119.6,,,,,,,,,,6.77,4.67,,3.31,2.54,7.05,7.05,,,,,6.8,6.8,,,,,,,,,,,,,,115.4,,,, +36,1RCF_,48,GLN,,,,,,,,,,,,,,,,,,9.42,4.14,,1.53,1.53,,,,,,,,,,7.19,6.81,,,,,2.14,2.14,,,,,121.3,,,,111.1 +37,1RCF_,49,TYR,,54.3,,,,,,,,,,,,,,,,6.86,5.21,,2.44,2.44,6.81,6.81,,,,,,,,,,,,,,,,,,,,116.7,,,, +38,1RCF_,50,LEU,,52.8,,,,,,,,,,,,,,,,8.97,5.55,,1.89,1.32,1.06,0.91,,,,,,,,,,1.58,,,,,,,,,,123.3,,,, +39,1RCF_,51,ILE,,,,,,,,,,,,,16.2,,,,,8.98,5.13,1.58,,,0.48,,,,,,,,,,,,,1.44,1.06,0.76,,,,,,119.7,,,, +40,1RCF_,52,ILE,,,,,,,,,,,,,,,,,,9.44,5.14,1.75,,,0.67,,,,,,,,,,,,,1.25,1.04,0.84,,,,,,129.1,,,, +41,1RCF_,53,GLY,,,,,,,,,,,,,,,,,,9.24,,,,,,,,,,,,,,,,,,,,,,,,,,113.2,,,, +42,1RCF_,70,TYR,,,,,,,,,,,,,,,,,,,,,3.12,,,,,,,,,,,,,,,,,,,,,,,,,,, +43,1RCF_,71,SER,,,,,,,,,,,,,,,,,,8.06,4.31,,4.08,4.08,,,,,,,,,,,,,,,,,,,,,,113.1,,,, +44,1RCF_,72,GLU,,,,,,,,,,,,,,,,,,7.81,4.52,,2.3,1.98,,,,,,,,,,,,,,,,2.41,2.41,,,,,,,,, +45,1RCF_,73,LEU,,,,,,,,,,,,,,,,,,7.51,4.03,,1.78,1.44,0.81,0.81,,,,,,,,,,,,,,,,,,,,,,,, +46,1RCF_,74,ASP,,,,,,,,,,,,,,,,,,7.88,4.38,,2.6,2.71,,,,,,,,,,,,,,,,,,,,,,,,,, +47,1RCF_,75,ASP,,,,,,,,,,,,,,,,,,7.83,4.76,,2.82,2.62,,,,,,,,,,,,,,,,,,,,,,115.9,,,, +48,1RCF_,76,VAL,,,,,,,,,,,,,20.5,,,,,7.58,3.97,1.84,,,,,,,,,,,,,,,0.69,,,-0.07,,,,,,121.4,,,, +49,1RCF_,77,ASP,,,,,,,,,,,,,,,,,,8.59,4.88,,2.55,2.86,,,,,,,,,,,,,,,,,,,,,,,,,, +50,1RCF_,78,PHE,,,,,,,,,,,,,,,,,,8.42,,,3.08,2.57,7.03,7.03,,,,,7.12,7.12,,,,,,,,,,,6.92,,,123.4,,,, +51,1RCF_,79,ASN,,,,,,,,,,,,,,,,,,8.59,4.44,,3.08,2.65,,,8.46,7.01,,,,,,,,,,,,,,,,,,119.3,116.3,,, +52,1RCF_,80,GLY,,,,,,,,,,,,,,,,,,8.53,4.0,,,,,,,,,,,,,,,,,,,,,,,,,113.6,,,, +53,1RCF_,81,LYS,,,,,,,,,,,,,,,,,,8.13,4.85,,1.99,1.46,,,,,,,,,,,,,,,,1.3,1.3,,,,,119.2,,,, +54,1RCF_,82,LEU,,53.9,,,,,,,,,,,,,,,,8.13,5.59,,2.19,1.81,1.33,1.13,,,,,,,,,,2.07,,,,,,,,,,124.1,,,, +55,1RCF_,83,VAL,,,,,,,,,,,,20.6,21.0,,,,,8.92,5.12,1.86,,,,,,,,,,,,,,,0.73,,,0.48,,,,,,122.9,,,, +56,1RCF_,84,ALA,,49.5,,,,,,,,,,,,,,,,8.84,5.38,1.44,,,,,,,,,,,,,,,,,,,,,,,,129.2,,,, +57,1RCF_,85,TYR,,,,,,,,,,,,,,,,,,9.67,5.79,,2.62,2.67,,,,,,,,,,,,,,,,,,,,,,,,,, +58,1RCF_,86,PHE,,,,,,,,,,,,,,,,,,9.03,5.15,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +59,1RCF_,89,GLY,,,,,,,,,,,,,,,,,,8.24,4.15,,,,,,,,,,,,,,,,,,,,,,,,,108.7,,,, +60,1RCF_,92,ILE,,,,,,,,,,,,,,,,,,7.92,4.12,1.88,,,,,,,,,,,,,,,,1.19,,0.9,,,,,,,,,, +61,1RCF_,94,TYR,,,,,,,,,,,,,,,,,,,4.81,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +62,1RCF_,95,ALA,,,,,,,,,,,,,,,,,,7.95,4.24,1.36,,,,,,,,,,,,,,,,,,,,,,,,122.9,,,, +63,1RCF_,102,ILE,,,,,,,,,,,,,,,,,,,,1.82,,,,,,,,,,,,,,,,1.68,1.47,,,,,,,,,,, +64,1RCF_,103,GLY,,,,,,,,,,,,,,,,,,7.19,3.205,,,,,,,,,,,,,,,,,,,,,,,,,110.0,,,, +65,1RCF_,106,GLU,,,,,,,,,,,,,,,,,,7.84,3.85,,1.59,,,,,,,,,,,,,,,,,,,,,,,,,,, +66,1RCF_,108,LYS,,,,,,,,,,,,,,,,,,,4.04,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +67,1RCF_,109,ILE,,,,,,,,,,,,,16.9,,,,,,2.91,1.79,,,0.73,,,,,,,,,,,,,,,0.14,,,,,,,,,, +68,1RCF_,110,SER,,,,,,,,,,,,,,,,,,,4.83,,4.05,3.95,,,,,,,,,,,,,,,,,,,,,,,,,, +69,1RCF_,111,GLN,,,,,,,,,,,,,,,,,,8.25,4.16,,2.35,2.24,,,,,,,,,,7.6,6.84,,,,,2.66,2.51,,,,,123.8,,,,111.7 +70,1RCF_,112,ARG,,,,,,,,,,,,,,,,,,7.41,4.45,,1.9,1.9,,,,,,,,,,,,,,,,,,,,,,116.8,,,, +71,1RCF_,113,GLY,,,,,,,,,,,,,,,,,,7.73,4.115,,,,,,,,,,,,,,,,,,,,,,,,,106.5,,,, +72,1RCF_,114,GLY,,,,,,,,,,,,,,,,,,8.43,3.66,,,,,,,,,,,,,,,,,,,,,,,,,110.2,,,, +73,1RCF_,115,LYS,,,,,,,,,,,,,,,,,,8.12,4.82,,2.07,1.89,,,,,,,,,,,,,,,,1.57,1.33,,,,,125.0,,,, +74,1RCF_,116,THR,,62.8,,,,,,,,,,,,,,,,8.8,5.39,4.15,,,,,,,,,,,,,,,,,,1.23,,,,,,125.8,,,, +75,1RCF_,117,VAL,,,,,,,,,,,,,19.4,,,,,9.11,4.66,2.34,,,,,,,,,,,,,,,1.04,,,0.53,,,,,,121.3,,,, +76,1RCF_,123,ASP,,,,,,,,,,,,,,,,,,8.17,4.55,,2.63,2.59,,,,,,,,,,,,,,,,,,,,,,122.0,,,, +77,1RCF_,126,ASP,,,,,,,,,,,,,,,,,,8.24,4.56,,2.64,2.49,,,,,,,,,,,,,,,,,,,,,,122.5,,,, +78,1RCF_,127,PHE,,,,,,,,,,,,,,,,,,8.06,4.44,,3.12,3.02,7.23,7.23,,,,,7.32,7.32,,,,,,,,,,,,,,121.2,,,, +79,1RCF_,128,ASN,,,,,,,,,,,,,,,,,,,,,2.79,2.75,,,7.69,6.91,,,,,,,,,,,,,,,,,,,113.6,,, +80,1RCF_,141,LEU,,57.1,,,,,,,,,,,,,,,,,2.9,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +81,1RCF_,144,ASP,,,,,,,,,,,,,,,,,,8.45,4.65,,2.78,2.65,,,,,,,,,,,,,,,,,,,,,,,,,, +82,1RCF_,145,GLU,,,,,,,,,,,,,,,,,,8.62,4.2,,2.09,1.96,,,,,,,,,,,,,,,,2.27,2.27,,,,,121.5,,,, +83,1RCF_,146,ASP,,,,,,,,,,,,,,,,,,8.09,4.6,,2.76,2.64,,,,,,,,,,,,,,,,,,,,,,120.4,,,, +84,1RCF_,147,ASN,,,,,,,,,,,,,,,,,,8.44,,,2.78,2.78,,,7.77,6.95,,,,,,,,,,,,,,,,,,122.0,113.5,,, +85,1RCF_,149,SER,,,,,,,,,,,,,,,,,,8.8,4.32,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +86,1RCF_,152,THR,,,,,,,,,,,,,,,,,,8.2,4.23,4.09,,,,,,,,,,,,,,,,,,1.19,,,,,,,,,, +87,1RCF_,153,ASP,,,,,,,,,,,,,,,,,,8.38,4.51,,2.75,2.66,,,,,,,,,,,,,,,,,,,,,,122.2,,,, +88,1RCF_,154,ASP,,,,,,,,,,,,,,,,,,8.29,4.52,,2.76,2.76,,,,,,,,,,,,,,,,,,,,,,120.8,,,, +89,1RCF_,155,ARG,,,,,,,,,,,,,,,,,,8.37,4.17,,1.96,1.71,,,,,,,,,,,,,,,,1.57,1.57,,,,,121.6,,,, +90,1RCF_,156,ILE,,,,,,,,,,,,,18.4,,,,,8.21,3.55,1.92,,,,,,,,,,,,,,,,,,0.73,,,,,,118.5,,,, +91,1RCF_,157,LYS,,,,,,,,,,,,,,,,,,8.09,3.61,,1.86,1.79,,1.66,,,1.66,,,,,,,,,,,1.53,1.53,,,,,118.8,,,, +92,1RCF_,158,SER,,,,,,,,,,,,,,,,,,8.36,4.46,,3.95,3.95,,,,,,,,,,,,,,,,,,,,,,116.5,,,, +93,1RCF_,159,TRP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,7.01,,,,,,,,,6.91,,7.62,6.55,,,,, +94,1RCF_,160,VAL,,67.1,,,,,,,,,,,19.6,,,,,8.61,2.91,1.87,,,,,,,,,,,,,,,0.85,,,-0.22,,,,,,,,,, +95,1RCF_,161,ALA,,55.5,17.5,,,,,,,,,,,,,,,7.57,3.86,1.47,,,,,,,,,,,,,,,,,,,,,,,,120.7,,,, +96,1RCF_,162,GLN,,,,,,,,,,,,,,,,,,7.69,4.01,,2.22,,,,,,,,,,,,,,,,,,,,,,,120.4,,,, +97,1RCF_,163,LEU,,57.3,,,21.9,24.0,,,,,,,,,,,,8.54,3.38,,1.59,0.64,-0.12,-0.49,,,,,,,,,,0.59,,,,,,,,,,,,,, +98,1RCF_,164,LYS,,,,,,,,,,,,,,,,,,8.73,3.84,,1.93,1.83,,1.62,,,1.62,,,,,,,,,,,1.52,1.28,,,,,118.7,,,, +99,1RCF_,165,SER,,,,,,,,,,,,,,,,,,7.13,4.38,,4.1,4.03,,,,,,,,,,,,,,,,,,,,,,111.8,,,, +100,1RCF_,166,GLU,,,,,,,,,,,,,,,,,,8.54,,,,,,,,,,,,,,,,,,,,2.26,2.55,,,,,,,,, +101,1RCF_,167,PHE,,,,,,,,,,,,,,,,,,9.23,4.72,,2.55,2.83,7.01,7.01,,,,,6.93,6.93,,,,,,,,,,,,,,,,,, +102,1RCF_,168,GLY,,,,,,,,,,,,,,,,,,7.54,3.94,,,,,,,,,,,,,,,,,,,,,,,,,107.4,,,, +103,1RCF_,169,LEU,,,,,,,,,,,,,,,,,,8.0,4.18,,1.75,1.59,0.85,0.7,,,,,,,,,,1.53,,,,,,,,,,125.8,,,, diff --git a/train_model/test_targets/1RDG_.csv b/train_model/test_targets/1RDG_.csv index 1e3cf0c..4b7e947 100644 --- a/train_model/test_targets/1RDG_.csv +++ b/train_model/test_targets/1RDG_.csv @@ -1,53 +1,52 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1RDG,MET,1,,,,,, -1RDG,ASP,2,8.13,4.86,,,, -1RDG,ILE,3,8.29,4.97,,,, -1RDG,TYR,4,8.75,5.26,,,, -1RDG,VAL,5,9.44,5.32,,,, -1RDG,CYS,6,9.62,3.04,,,, -1RDG,THR,7,8.53,4.35,,,, -1RDG,VAL,8,9.34,3.68,,,, -1RDG,CYS,9,9.29,5.25,,,, -1RDG,GLY,10,8.19,,,,, -1RDG,TYR,11,9.62,4.48,,,, -1RDG,GLU,12,7.47,5.0,,,, -1RDG,TYR,13,9.87,4.82,,,, -1RDG,ASP,14,8.54,,,,, -1RDG,PRO,15,,4.3,,,, -1RDG,ALA,16,8.42,4.23,,,, -1RDG,LYS,17,7.88,4.58,,,, -1RDG,GLY,18,8.23,,,,, -1RDG,ASP,19,8.35,5.54,,,, -1RDG,PRO,20,,4.48,,,, -1RDG,ASP,21,8.21,4.41,,,, -1RDG,SER,22,,4.78,,,, -1RDG,GLY,23,8.06,,,,, -1RDG,ILE,24,7.92,4.54,,,, -1RDG,LYS,25,8.78,4.72,,,, -1RDG,PRO,26,,4.1,,,, -1RDG,GLY,27,9.17,,,,, -1RDG,THR,28,7.46,4.47,,,, -1RDG,LYS,29,9.47,4.49,,,, -1RDG,PHE,30,9.67,3.42,,,, -1RDG,GLU,31,9.82,4.03,,,, -1RDG,ASP,32,7.61,4.88,,,, -1RDG,LEU,33,7.24,4.04,,,, -1RDG,PRO,34,,4.4,,,, -1RDG,ASP,35,8.2,,,,, -1RDG,ASP,36,8.42,4.82,,,, -1RDG,TRP,37,7.85,4.33,,,, -1RDG,ALA,38,6.71,4.65,,,, -1RDG,CYS,39,9.16,4.05,,,, -1RDG,PRO,40,,4.19,,,, -1RDG,VAL,41,8.86,3.9,,,, -1RDG,CYS,42,8.96,5.16,,,, -1RDG,GLY,43,8.15,,,,, -1RDG,ALA,44,9.37,4.43,,,, -1RDG,SER,45,8.35,4.84,,,, -1RDG,LYS,46,8.97,4.48,,,, -1RDG,ASP,47,8.54,5.4,,,, -1RDG,ALA,48,8.61,,,,, -1RDG,PHE,49,8.4,5.62,,,, -1RDG,GLU,50,9.26,5.08,,,, -1RDG,LYS,51,8.78,3.62,,,, -1RDG,GLN,52,8.54,,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1RDG_,2,ASP,,,,,,,,,,,,,,,,,,8.132,4.855,,2.819,2.518,,,,,,,,,,,,,,,,,,,,,,,,,, +1,1RDG_,3,ILE,,,,,,,,,,,,,,,,,,8.293,4.971,1.891,,,1.05,,,,,,,,,,,,,1.419,,0.928,,,,,,,,,, +2,1RDG_,4,TYR,,,,,,,,,,,,,,,,,,8.747,5.264,,2.786,2.585,6.698,6.697,,,,,6.794,6.804,,,,,,,,,,,,,,,,,, +3,1RDG_,5,VAL,,,,,,,,,,,,,,,,,,9.435,5.317,2.079,,,,,,,,,,,,,,,,,,1.003,,,,,,,,,, +4,1RDG_,6,CYS,,,,,,,,,,,,,,,,,,9.618,3.043,,3.081,3.449,,,,,,,,,,,,,,,,,,,,,,,,,, +5,1RDG_,7,THR,,,,,,,,,,,,,,,,,,8.53,4.348,3.967,,,,,,,,,,,,,,,,,,1.542,,,,,,,,,, +6,1RDG_,8,VAL,,,,,,,,,,,,,,,,,,9.336,3.678,2.854,,,,,,,,,,,,,,,1.022,,,1.01,,,,,,,,,, +7,1RDG_,9,CYS,,,,,,,,,,,,,,,,,,9.287,5.251,,3.536,2.75,,,,,,,,,,,,,,,,,,,,,,,,,, +8,1RDG_,10,GLY,,,,,,,,,,,,,,,,,,8.187,4.2515,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +9,1RDG_,11,TYR,,,,,,,,,,,,,,,,,,9.624,4.483,,3.518,3.323,7.565,7.565,,,,,7.276,7.277,,,,,,,,,,,,,,,,,, +10,1RDG_,12,GLU,,,,,,,,,,,,,,,,,,7.47,5.002,,2.008,1.862,,,,,,,,,,,,,,,,2.616,2.174,,,,,,,,, +11,1RDG_,13,TYR,,,,,,,,,,,,,,,,,,9.868,4.822,,3.392,3.398,7.369,7.364,,,,,6.55,6.55,,,,,,,,,,,,,,,,,, +12,1RDG_,14,ASP,,,,,,,,,,,,,,,,,,8.535,,,3.293,3.015,,,,,,,,,,,,,,,,,,,,,,,,,, +13,1RDG_,15,PRO,,,,,,,,,,,,,,,,,,,4.3,,2.64,,,3.62,,,3.703,,,,,,,,,,,1.666,,,,,,,,,, +14,1RDG_,16,ALA,,,,,,,,,,,,,,,,,,8.416,4.226,1.546,,,,,,,,,,,,,,,,,,,,,,,,,,,, +15,1RDG_,17,LYS,,,,,,,,,,,,,,,,,,7.878,4.583,,2.198,,,2.086,,,2.024,,,3.35,,,,,,,,1.738,1.641,,,,,,,,, +16,1RDG_,18,GLY,,,,,,,,,,,,,,,,,,8.231,3.955,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +17,1RDG_,19,ASP,,,,,,,,,,,,,,,,,,8.353,5.539,,3.368,3.161,,,,,,,,,,,,,,,,,,,,,,,,,, +18,1RDG_,20,PRO,,,,,,,,,,,,,,,,,,,4.478,,2.457,,,4.343,,,4.049,,,,,,,,,,,2.145,,,,,,,,,, +19,1RDG_,21,ASP,,,,,,,,,,,,,,,,,,8.208,4.41,,2.078,1.105,,,,,,,,,,,,,,,,,,,,,,,,,, +20,1RDG_,22,SER,,,,,,,,,,,,,,,,,,,4.784,,3.529,,,,,,,,,,,,,,,,,,,,,,,,,,, +21,1RDG_,23,GLY,,,,,,,,,,,,,,,,,,8.056,4.2219999999999995,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +22,1RDG_,24,ILE,,,,,,,,,,,,,,,,,,7.917,4.544,2.342,,,0.871,,,,,,,,,,,,,1.846,1.482,1.039,,,,,,,,,, +23,1RDG_,25,LYS,,,,,,,,,,,,,,,,,,8.781,4.723,,1.921,1.76,,,,,,,,,,,,,,,,2.065,,,,,,,,,, +24,1RDG_,26,PRO,,,,,,,,,,,,,,,,,,,4.097,,2.63,3.219,,,,,,,,,,,,,,,,,,,,,,,,,, +25,1RDG_,27,GLY,,,,,,,,,,,,,,,,,,9.169,4.0995,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +26,1RDG_,28,THR,,,,,,,,,,,,,,,,,,7.458,4.472,4.083,,,,,,,,,,,,,,,6.373,,,1.192,,,,,,,,,, +27,1RDG_,29,LYS,,,,,,,,,,,,,,,,,,9.469,4.491,,2.374,,,1.888,,,,,,3.319,,,,,,,,2.031,,,,,,,,,, +28,1RDG_,30,PHE,,,,,,,,,,,,,,,,,,9.671,3.425,,2.864,2.452,6.22,6.221,,,,,6.577,6.579,,,,,,,,,,,7.066,,,,,,, +29,1RDG_,31,GLU,,,,,,,,,,,,,,,,,,9.821,4.034,,2.293,2.159,,,,,,,,,,,,,,,,2.617,2.539,,,,,,,,, +30,1RDG_,32,ASP,,,,,,,,,,,,,,,,,,7.612,4.876,,2.73,3.048,,,,,,,,,,,,,,,,,,,,,,,,,, +31,1RDG_,33,LEU,,,,,,,,,,,,,,,,,,7.243,4.037,,0.84,0.506,-1.507,-0.091,,,,,,,,,,1.002,,,,,,,,,,,,,, +32,1RDG_,34,PRO,,,,,,,,,,,,,,,,,,,4.396,,2.377,2.134,,3.459,,,3.938,,,,,,,,,,,,,,,,,,,,, +33,1RDG_,35,ASP,,,,,,,,,,,,,,,,,,8.197,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +34,1RDG_,36,ASP,,,,,,,,,,,,,,,,,,8.416,4.821,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +35,1RDG_,37,TRP,,,,,,,,,,,,,,,,,,7.846,4.333,,3.17,3.092,7.395,,,,,,10.884,,6.839,,,,,,,,,7.142,,7.476,6.077,,,,, +36,1RDG_,38,ALA,,,,,,,,,,,,,,,,,,6.708,4.647,0.984,,,,,,,,,,,,,,,,,,,,,,,,,,,, +37,1RDG_,39,CYS,,,,,,,,,,,,,,,,,,9.162,4.047,,3.368,3.297,,,,,,,,,,,,,,,,,,,,,,,,,, +38,1RDG_,40,PRO,,,,,,,,,,,,,,,,,,,4.188,,1.605,2.132,,3.292,,,3.687,,,,,,,,,,,2.475,2.151,,,,,,,,, +39,1RDG_,41,VAL,,,,,,,,,,,,,,,,,,8.864,3.901,2.987,,,,,,,,,,,,,,,1.071,,,1.087,,,,,,,,,, +40,1RDG_,42,CYS,,,,,,,,,,,,,,,,,,8.963,5.164,,3.484,2.769,,,,,,,,,,,,,,,,,,,,,,,,,, +41,1RDG_,43,GLY,,,,,,,,,,,,,,,,,,8.155,4.035,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +42,1RDG_,44,ALA,,,,,,,,,,,,,,,,,,9.373,4.429,1.703,,,,,,,,,,,,,,,,,,,,,,,,,,,, +43,1RDG_,45,SER,,,,,,,,,,,,,,,,,,8.354,4.837,,4.678,4.357,,,,,,,,,,,,,,,,,,,,,,,,,, +44,1RDG_,46,LYS,,,,,,,,,,,,,,,,,,8.97,4.477,,2.704,2.191,,1.569,,,,,,,,,,,,,,2.116,1.405,,,,,,,,, +45,1RDG_,47,ASP,,,,,,,,,,,,,,,,,,8.545,5.399,,2.973,2.596,,,,,,,,,,,,,,,,,,,,,,,,,, +46,1RDG_,48,ALA,,,,,,,,,,,,,,,,,,8.608,,1.823,,,,,,,,,,,,,,,,,,,,,,,,,,,, +47,1RDG_,49,PHE,,,,,,,,,,,,,,,,,,8.398,5.617,,4.01,2.776,7.586,7.587,,,,,7.767,7.767,,,,,,,,,,,7.932,,,,,,, +48,1RDG_,50,GLU,,,,,,,,,,,,,,,,,,9.264,5.079,,2.166,2.072,,,,,,,,,,,,,,,,2.536,,,,,,,,,, +49,1RDG_,51,LYS,,,,,,,,,,,,,,,,,,8.778,3.624,,1.722,1.456,,1.842,,,,,,3.206,,,,,,,,1.049,,,,,,,,,, +50,1RDG_,52,GLN,,,,,,,,,,,,,,,,,,8.539,,,1.819,1.716,,,,,,,,,,,,,,,,,,,,,,,,,, diff --git a/train_model/test_targets/1RN1B.csv b/train_model/test_targets/1RN1B.csv index 6d9f1a8..2b8e4c3 100644 --- a/train_model/test_targets/1RN1B.csv +++ b/train_model/test_targets/1RN1B.csv @@ -1,104 +1,100 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1RN1B,CYS,2,,,,,, -1RN1B,ASP,3,,,,,,127.74 -1RN1B,TYR,4,,,,,,114.74 -1RN1B,THR,5,,,,,,119.94 -1RN1B,CYS,6,,,,,,126.24 -1RN1B,GLY,7,,,,,,116.74 -1RN1B,SER,8,,,,,,122.94 -1RN1B,ASN,9,,,,,,121.04 -1RN1B,CYS,10,,,,,,123.64 -1RN1B,TYR,11,,,,,,125.74 -1RN1B,SER,12,,,,,,119.14 -1RN1B,SER,13,,,,,,118.84 -1RN1B,SER,14,,,,,,117.14 -1RN1B,ASP,15,,,,,,125.54 -1RN1B,VAL,16,,,,,,121.04 -1RN1B,SER,17,,,,,,115.44 -1RN1B,THR,18,,,,,, -1RN1B,ALA,19,,,,,,123.74 -1RN1B,GLN,20,,,,,,117.64 -1RN1B,ALA,21,,,,,,118.34 -1RN1B,ALA,22,,,,,,119.74 -1RN1B,GLY,23,,,,,,104.64 -1RN1B,TYR,24,,,,,,123.04 -1RN1B,GLN,25,,,,,, -1RN1B,LEU,26,,,,,,117.14 -1RN1B,HIS,27,,,,,,115.54 -1RN1B,GLU,28,,,,,,120.24 -1RN1B,ASP,29,,,,,,117.24 -1RN1B,GLY,30,,,,,,109.24 -1RN1B,GLU,31,,,,,,119.34 -1RN1B,THR,32,,,,,,108.34 -1RN1B,VAL,33,,,,,,114.44 -1RN1B,GLY,34,,,,,,108.84 -1RN1B,SER,35,,,,,,122.94 -1RN1B,ASN,36,,,,,,122.04 -1RN1B,SER,37,,,,,,111.34 -1RN1B,TYR,38,,,,,,120.44 -1RN1B,PRO,39,,,,,,132.24 -1RN1B,HIS,40,,,,,,113.84 -1RN1B,LYS,41,,,,,,124.94 -1RN1B,TYR,42,,,,,,127.34 -1RN1B,ASN,43,,,,,,124.84 -1RN1B,ASN,44,,,,,,113.64 -1RN1B,TYR,45,,,,,,120.94 -1RN1B,GLU,46,,,,,,117.84 -1RN1B,GLY,47,,,,,,106.64 -1RN1B,PHE,48,,,,,,120.84 -1RN1B,ASP,49,,,,,,123.34 -1RN1B,PHE,50,,,,,, -1RN1B,SER,51,,,,,,116.34 -1RN1B,VAL,52,,,,,,111.04 -1RN1B,SER,53,,,,,,118.84 -1RN1B,SER,54,,,,,,118.64 -1RN1B,PRO,55,,,,,,134.64 -1RN1B,TYR,56,,,,,,116.74 -1RN1B,TYR,57,,,,,,117.94 -1RN1B,GLU,58,,,,,,116.74 -1RN1B,TRP,59,,,,,,123.44 -1RN1B,PRO,60,,,,,,140.54 -1RN1B,ILE,61,,,,,,120.34 -1RN1B,LEU,62,,,,,,124.54 -1RN1B,SER,63,,,,,,120.14 -1RN1B,SER,64,,,,,,113.64 -1RN1B,GLY,65,,,,,,109.54 -1RN1B,ASP,66,,,,,,119.34 -1RN1B,VAL,67,,,,,,120.54 -1RN1B,TYR,68,,,,,,128.64 -1RN1B,SER,69,,,,,,118.04 -1RN1B,GLY,70,,,,,,105.24 -1RN1B,GLY,71,,,,,, -1RN1B,SER,72,,,,,, -1RN1B,PRO,73,,,,,,138.84 -1RN1B,GLY,74,,,,,,106.04 -1RN1B,ALA,75,,,,,,124.54 -1RN1B,ASP,76,,,,,,118.04 -1RN1B,ARG,77,,,,,,121.34 -1RN1B,VAL,78,,,,,,116.24 -1RN1B,VAL,79,,,,,,123.24 -1RN1B,PHE,80,,,,,,123.04 -1RN1B,ASN,81,,,,,,120.74 -1RN1B,GLU,82,,,,,,115.84 -1RN1B,ASN,83,,,,,,114.34 -1RN1B,ASN,84,,,,,,115.54 -1RN1B,GLN,85,,,,,,113.74 -1RN1B,LEU,86,,,,,,124.14 -1RN1B,ALA,87,,,,,,130.54 -1RN1B,GLY,88,,,,,,100.64 -1RN1B,VAL,89,,,,,,120.84 -1RN1B,ILE,90,,,,,,119.04 -1RN1B,THR,91,,,,,,112.44 -1RN1B,HIS,92,,,,,,123.94 -1RN1B,THR,93,,,,,,123.44 -1RN1B,GLY,94,,,,,,114.54 -1RN1B,ALA,95,,,,,,123.04 -1RN1B,SER,96,,,,,,114.84 -1RN1B,GLY,97,,,,,,111.14 -1RN1B,ASN,98,,,,,, -1RN1B,ASN,99,,,,,,117.34 -1RN1B,PHE,100,,,,,,118.94 -1RN1B,VAL,101,,,,,,113.04 -1RN1B,GLU,102,,,,,,120.44 -1RN1B,CYS,103,,,,,,121.24 -1RN1B,THR,104,,,,,,119.44 +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1RN1B,1,ALA,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,40.5,,,, +1,1RN1B,3,ASP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,128.4,,,, +2,1RN1B,4,TYR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,115.4,,,, +3,1RN1B,5,THR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,120.6,,,, +4,1RN1B,6,CYS,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,126.9,,,, +5,1RN1B,7,GLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,117.4,,,, +6,1RN1B,8,SER,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,123.6,,,, +7,1RN1B,9,ASN,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,121.7,116.9,,, +8,1RN1B,10,CYS,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,124.3,,,, +9,1RN1B,11,TYR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,126.4,,,, +10,1RN1B,12,SER,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,119.8,,,, +11,1RN1B,13,SER,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,119.5,,,, +12,1RN1B,14,SER,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,117.8,,,, +13,1RN1B,15,ASP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,126.2,,,, +14,1RN1B,16,VAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,121.7,,,, +15,1RN1B,17,SER,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,116.1,,,, +16,1RN1B,18,THR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,120.4,,,, +17,1RN1B,19,ALA,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,124.4,,,, +18,1RN1B,20,GLN,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,118.3,,,,106.1 +19,1RN1B,21,ALA,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,119.0,,,, +20,1RN1B,22,ALA,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,120.4,,,, +21,1RN1B,23,GLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,105.3,,,, +22,1RN1B,24,TYR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,123.7,,,, +23,1RN1B,25,LYS,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,119.3,,,, +24,1RN1B,26,LEU,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,117.8,,,, +25,1RN1B,27,HIS,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,116.2,,,,177.0 +26,1RN1B,28,GLU,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,120.9,,,, +27,1RN1B,29,ASP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,117.9,,,, +28,1RN1B,30,GLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,109.9,,,, +29,1RN1B,31,GLU,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,120.0,,,, +30,1RN1B,32,THR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,109.0,,,, +31,1RN1B,33,VAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,115.1,,,, +32,1RN1B,34,GLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,109.5,,,, +33,1RN1B,36,ASN,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,122.7,112.5,,, +34,1RN1B,37,SER,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,112.0,,,, +35,1RN1B,38,TYR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,121.1,,,, +36,1RN1B,39,PRO,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,132.9,,,, +37,1RN1B,40,HIS,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,114.5,,,,175.7 +38,1RN1B,41,LYS,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,125.6,,,, +39,1RN1B,42,TYR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,128.0,,,, +40,1RN1B,43,ASN,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,125.5,112.8,,, +41,1RN1B,44,ASN,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,114.3,105.7,,, +42,1RN1B,45,TYR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,121.6,,,, +43,1RN1B,46,GLU,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,118.5,,,, +44,1RN1B,47,GLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,107.3,,,, +45,1RN1B,48,PHE,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,121.5,,,, +46,1RN1B,49,ASP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,124.0,,,, +47,1RN1B,50,PHE,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,122.5,,,, +48,1RN1B,51,SER,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,117.0,,,, +49,1RN1B,52,VAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,111.7,,,, +50,1RN1B,53,SER,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,119.5,,,, +51,1RN1B,54,SER,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,119.3,,,, +52,1RN1B,55,PRO,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,135.3,,,, +53,1RN1B,56,TYR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,117.4,,,, +54,1RN1B,57,TYR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,118.6,,,, +55,1RN1B,58,GLU,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,117.4,,,, +56,1RN1B,59,TRP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,124.1,,,130.9, 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--git a/train_model/test_targets/1RPJA.csv b/train_model/test_targets/1RPJA.csv index a2f0ca5..2fb9cf4 100644 --- a/train_model/test_targets/1RPJA.csv +++ b/train_model/test_targets/1RPJA.csv @@ -1,289 +1,265 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1RPJA,ALA,1,,,174.63,52.125,18.755000000000003, -1RPJA,ALA,2,8.325,,176.64,51.745000000000005,19.695,123.125 -1RPJA,GLU,3,8.165,,175.95999999999998,58.03,32.07,117.86500000000001 -1RPJA,TYR,4,7.8100000000000005,,179.57,56.875,42.105,113.89500000000001 -1RPJA,ALA,5,8.370000000000001,,176.58,49.28,20.92,121.45 -1RPJA,VAL,6,8.754999999999999,,178.77,59.825,34.95,117.87 -1RPJA,VAL,7,9.205,,176.865,60.9,33.22,126.75 -1RPJA,LEU,8,9.04,,,52.519999999999996,42.41,124.53999999999999 -1RPJA,LYS,9,,,178.48,60.69,32.54, -1RPJA,THR,10,6.29,,181.81,59.63,68.38,106.1 -1RPJA,LEU,11,8.315000000000001,,174.05,56.38,44.075,123.41499999999999 -1RPJA,SER,12,8.17,,178.745,59.15,63.43,113.9 -1RPJA,ASN,13,7.105,,,54.785,41.26,119.72999999999999 -1RPJA,PRO,14,,,176.28,64.93,32.43, -1RPJA,PHE,15,8.135,,176.59,61.285,39.375,119.15 -1RPJA,TRP,16,7.06,,172.0,58.36,30.64,117.62 -1RPJA,VAL,17,7.42,,172.85000000000002,66.63499999999999,31.240000000000002,121.035 -1RPJA,ASP,18,8.155000000000001,,172.11,57.015,40.04,120.925 -1RPJA,MET,19,7.449999999999999,,174.155,59.614999999999995,31.155,120.25 -1RPJA,LYS,20,8.18,,,60.239999999999995,31.86,119.78999999999999 -1RPJA,LYS,21,7.779999999999999,,172.98,59.08,31.479999999999997,118.495 -1RPJA,GLY,22,7.945,,,46.870000000000005,,104.735 -1RPJA,ILE,23,8.305,,175.96,63.91,38.445,120.275 -1RPJA,GLU,24,8.52,,171.215,59.855000000000004,29.11,118.85 -1RPJA,ASP,25,8.635,,172.55,57.335,39.74,119.85 -1RPJA,GLU,26,7.915,,173.41,57.97,27.795,122.735 -1RPJA,ALA,27,8.85,,171.775,55.57,17.189999999999998,122.265 -1RPJA,LYS,28,7.445,,171.685,59.025000000000006,31.485,116.485 -1RPJA,THR,29,7.68,,177.72,65.995,68.425,117.41 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-1RPJA,ALA,66,8.68,,,47.91,21.74,130.36 -1RPJA,PRO,67,,,175.745,61.974999999999994,32.129999999999995, -1RPJA,LEU,68,8.78,,173.24,56.825,42.805,118.195 -1RPJA,SER,69,8.365,,,55.57,66.785,113.34 -1RPJA,SER,70,,,176.1,61.16,62.6, -1RPJA,VAL,71,7.449999999999999,,175.38,61.325,33.66,110.755 -1RPJA,ASN,72,8.045,,175.70499999999998,57.885,37.185,122.475 -1RPJA,LEU,73,8.645,,175.59,52.89,40.93,115.94999999999999 -1RPJA,VAL,74,7.0649999999999995,,174.21,65.38,30.880000000000003,118.86 -1RPJA,MET,75,8.5,,,58.595,32.519999999999996,113.13499999999999 -1RPJA,PRO,76,,,173.48,65.56,30.79, -1RPJA,VAL,77,7.72,,174.675,66.775,30.23,120.94 -1RPJA,ALA,78,8.129999999999999,,170.25,56.355000000000004,17.57,122.195 -1RPJA,ARG,79,7.885,,171.11,59.80500000000001,30.06,115.515 -1RPJA,ALA,80,8.219999999999999,,174.13,54.980000000000004,17.905,122.195 -1RPJA,TRP,81,8.9,,171.76,63.36,34.035,123.28 -1RPJA,LYS,82,8.285,,173.445,59.335,32.66,119.64 -1RPJA,LYS,83,7.46,,175.085,56.394999999999996,32.415,116.625 -1RPJA,GLY,84,7.9,,177.82999999999998,45.375,,107.8 -1RPJA,ILE,85,7.42,,177.39,61.47,37.785,121.875 -1RPJA,TYR,86,7.795,,176.24,59.165000000000006,38.150000000000006,124.745 -1RPJA,LEU,87,9.530000000000001,,176.01,54.41,46.415,127.975 -1RPJA,VAL,88,8.29,,177.76,61.120000000000005,35.695,119.58 -1RPJA,ASN,89,8.715,,180.41,50.435,41.650000000000006,126.505 -1RPJA,LEU,90,9.11,,172.44,53.66,43.25,127.545 -1RPJA,ASP,91,9.295,,177.92000000000002,60.94,43.43,116.38499999999999 -1RPJA,GLU,92,9.635,,176.515,54.80500000000001,31.68,128.7 -1RPJA,LYS,93,8.46,,174.075,58.045,32.620000000000005,128.92 -1RPJA,ILE,94,8.855,,176.845,61.385000000000005,39.650000000000006,129.57999999999998 -1RPJA,ASP,95,8.004999999999999,,175.70499999999998,54.120000000000005,40.69,121.94 -1RPJA,MET,96,8.21,,172.655,56.385,30.174999999999997,129.20499999999998 -1RPJA,ASP,97,8.170000000000002,,174.56,57.425,40.33,120.83 -1RPJA,ASN,98,8.295,,173.5,55.81,38.114999999999995,118.97999999999999 -1RPJA,LEU,99,8.58,,174.19,58.364999999999995,41.245000000000005,122.565 -1RPJA,LYS,100,8.120000000000001,,169.78,59.435,30.91,119.305 -1RPJA,LYS,101,7.665,,173.995,59.375,31.87,120.62 -1RPJA,ALA,102,7.59,,174.75,52.265,18.490000000000002,120.245 -1RPJA,GLY,103,7.83,,178.565,45.785,,106.19 -1RPJA,GLY,104,7.48,,176.45499999999998,43.435,,103.725 -1RPJA,ASN,105,6.12,,181.31,49.835,40.519999999999996,111.22 -1RPJA,VAL,106,7.89,,179.32,59.06,34.67,104.78 -1RPJA,GLU,107,9.17,,173.305,58.09,30.02,114.01 -1RPJA,ALA,108,7.300000000000001,,177.485,50.535,23.645000000000003,111.0 -1RPJA,PHE,109,8.850000000000001,,179.9,54.275,41.56,121.42 -1RPJA,VAL,110,7.88,,179.45,59.44,33.114999999999995,125.62 -1RPJA,THR,111,8.065,,180.25,59.485,68.995,120.36 -1RPJA,THR,112,8.32,,177.8,61.97,69.07,120.575 -1RPJA,ASP,113,8.7,,174.31,53.375,39.74,122.645 -1RPJA,ASN,114,8.16,,173.645,56.97,41.225,129.19 -1RPJA,VAL,115,8.08,,173.235,65.66,30.759999999999998,122.87 -1RPJA,ALA,116,7.1899999999999995,,170.975,54.05,17.619999999999997,121.19 -1RPJA,VAL,117,7.67,,174.225,66.31,31.095,118.67 -1RPJA,GLY,118,7.45,,,47.015,,104.61 -1RPJA,ALA,119,8.2,,171.16,54.995000000000005,17.705,122.065 -1RPJA,LYS,120,8.54,,173.575,59.405,31.660000000000004,121.065 -1RPJA,GLY,121,7.945,,174.44,45.915,,104.89 -1RPJA,ALA,122,7.61,,173.69,54.92,19.04,120.95 -1RPJA,SER,123,8.7,,177.19,62.52,62.44,114.03 -1RPJA,PHE,124,7.72,,176.44,61.26,38.56,122.3 -1RPJA,ILE,125,7.21,,176.48,66.19,37.72,118.94 -1RPJA,ILE,126,8.72,,172.2,65.855,37.97,119.12 -1RPJA,ASP,127,8.094999999999999,,172.255,57.195,40.565,120.035 -1RPJA,LYS,128,7.88,,172.41000000000003,56.93,31.085,118.25999999999999 -1RPJA,LEU,129,8.190000000000001,,172.375,56.08,40.3,117.285 -1RPJA,GLY,130,7.32,,,45.375,,104.195 -1RPJA,ALA,131,8.6,,171.965,54.655,18.145,124.23 -1RPJA,GLU,132,8.5,,173.29000000000002,58.175,29.405,114.19999999999999 -1RPJA,GLY,133,7.220000000000001,,179.03,45.614999999999995,,103.64 -1RPJA,GLY,134,7.9799999999999995,,178.34,44.205,,108.53999999999999 -1RPJA,GLU,135,8.51,,175.94,55.03,30.715,118.83 -1RPJA,VAL,136,8.85,,179.27,58.34,35.72,114.8 -1RPJA,ALA,137,8.05,,174.55,52.04,21.605,119.69 -1RPJA,ILE,138,8.59,,178.39,61.114999999999995,41.04,116.355 -1RPJA,ILE,139,8.86,,176.155,57.575,35.56,126.77 -1RPJA,GLU,140,8.385,,174.35000000000002,54.445,31.130000000000003,125.57 -1RPJA,GLY,141,7.79,,,42.445,,104.805 -1RPJA,LYS,142,,,174.95,59.48,32.4, -1RPJA,ALA,143,9.065000000000001,,171.57,53.76,17.77,132.85000000000002 -1RPJA,GLY,144,9.25,,175.5,45.075,,111.38499999999999 -1RPJA,ASN,145,7.75,,175.81,53.01,36.9,121.51 -1RPJA,ALA,146,9.92,,169.35,55.3,19.04,129.99 -1RPJA,SER,147,9.94,,174.385,61.03,63.12,120.13 -1RPJA,GLY,148,7.97,,174.065,47.18,,107.12 -1RPJA,GLU,149,8.855,,175.95,59.145,28.93,124.47 -1RPJA,ALA,150,8.08,,173.4,55.21,19.125,121.305 -1RPJA,ARG,151,7.78,,173.92,59.705,29.72,116.96 -1RPJA,ARG,152,8.21,,171.925,59.855,28.884999999999998,117.64 -1RPJA,ASN,153,9.275,,173.875,56.575,37.75,123.245 -1RPJA,GLY,154,9.065000000000001,,177.47,47.535,,107.445 -1RPJA,ALA,155,7.865,,174.86,54.620000000000005,17.52,121.295 -1RPJA,THR,156,7.960000000000001,,171.60500000000002,67.91,68.15,116.86000000000001 -1RPJA,GLU,157,8.305,,173.23000000000002,59.045,28.68,119.63 -1RPJA,ALA,158,7.0,,174.365,54.905,17.525,119.965 -1RPJA,PHE,159,8.365,,175.365,58.76,37.575,115.72999999999999 -1RPJA,LYS,160,8.344999999999999,,173.85500000000002,58.760000000000005,31.94,117.675 -1RPJA,LYS,161,7.1,,176.0,57.0,32.345,115.58 -1RPJA,ALA,162,7.425,,,50.57,19.165,124.555 -1RPJA,SER,163,8.38,,176.515,61.325,62.745000000000005,119.16 -1RPJA,GLN,164,9.605,,176.29500000000002,56.245,25.825,119.715 -1RPJA,ILE,165,8.11,,176.485,57.22,35.175,125.74000000000001 -1RPJA,LYS,166,8.17,,177.305,54.285,34.095,127.055 -1RPJA,LEU,167,8.79,,174.38,54.355000000000004,40.855000000000004,129.07999999999998 -1RPJA,VAL,168,8.785,,175.92000000000002,61.595,32.12,120.41 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+222,1RPJA,246,ALA,170.563,49.865,16.372,,,,,,,,,,,,,,,9.398,,,,,,,,,,,,,,,,,,,,,,,,,,131.425,,,, +223,1RPJA,247,GLN,174.501,51.682,32.369,,,,,,,,,,,,,,,7.609,,,,,,,,,,,,,,,,,,,,,,,,,,117.85,,,, +224,1RPJA,248,ASN,,46.829,35.155,,,,,,,,,,,,,,,9.317,,,,,,,,,,,,,,,,,,,,,,,,,,116.172,,,, +225,1RPJA,249,PRO,169.706,60.76,27.36,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +226,1RPJA,250,ALA,169.694,53.136,14.236,,,,,,,,,,,,,,,8.406,,,,,,,,,,,,,,,,,,,,,,,,,,119.152,,,, +227,1RPJA,251,ASP,167.939,53.327,37.88,,,,,,,,,,,,,,,7.111,,,,,,,,,,,,,,,,,,,,,,,,,,116.527,,,, +228,1RPJA,252,ILE,170.568,62.696,35.045,,,,,,,,,,,,,,,7.865,,,,,,,,,,,,,,,,,,,,,,,,,,121.683,,,, +229,1RPJA,253,GLY,174.044,44.384,,,,,,,,,,,,,,,,8.2,,,,,,,,,,,,,,,,,,,,,,,,,,102.966,,,, +230,1RPJA,254,ALA,,52.746,15.761,,,,,,,,,,,,,,,8.71,,,,,,,,,,,,,,,,,,,,,,,,,,123.447,,,, +231,1RPJA,255,THR,,63.692,64.861,,,,,,,,,,,,,,,8.298,,,,,,,,,,,,,,,,,,,,,,,,,,113.071,,,, +232,1RPJA,256,GLY,,44.621,,,,,,,,,,,,,,,,8.133,,,,,,,,,,,,,,,,,,,,,,,,,,107.148,,,, +233,1RPJA,257,LEU,170.116,59.53,41.52,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +234,1RPJA,258,LYS,,54.492,38.163,,,,,,,,,,,,,,,8.779,,,,,,,,,,,,,,,,,,,,,,,,,,120.588,,,, +235,1RPJA,259,LEU,170.139,55.084,40.32,,,,,,,,,,,,,,,7.614,,,,,,,,,,,,,,,,,,,,,,,,,,116.66,,,, +236,1RPJA,260,MET,171.87,54.345,27.652,,,,,,,,,,,,,,,7.786,,,,,,,,,,,,,,,,,,,,,,,,,,116.295,,,, +237,1RPJA,261,VAL,,58.89,36.306,,,,,,,,,,,,,,,7.906,,,,,,,,,,,,,,,,,,,,,,,,,,116.126,,,, +238,1RPJA,262,ASP,168.714,53.97,36.74,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +239,1RPJA,263,ALA,,51.706,14.07,,,,,,,,,,,,,,,7.845,,,,,,,,,,,,,,,,,,,,,,,,,,123.484,,,, +240,1RPJA,264,GLU,170.131,56.7,28.6,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +241,1RPJA,265,LYS,,54.735,38.118,,,,,,,,,,,,,,,8.117,,,,,,,,,,,,,,,,,,,,,,,,,,116.231,,,, +242,1RPJA,267,GLY,174.074,42.449,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +243,1RPJA,268,LYS,171.892,53.155,30.439,,,,,,,,,,,,,,,8.131,,,,,,,,,,,,,,,,,,,,,,,,,,118.378,,,, +244,1RPJA,269,VAL,171.406,57.584,35.798,,,,,,,,,,,,,,,7.068,,,,,,,,,,,,,,,,,,,,,,,,,,118.474,,,, +245,1RPJA,270,ILE,,56.162,37.029,,,,,,,,,,,,,,,10.598,,,,,,,,,,,,,,,,,,,,,,,,,,130.211,,,, +246,1RPJA,271,PRO,,61.453,29.793,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +247,1RPJA,272,LEU,171.447,56.3,26.88,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +248,1RPJA,273,ASP,172.741,50.26,31.149,,,,,,,,,,,,,,,8.053,,,,,,,,,,,,,,,,,,,,,,,,,,110.666,,,, +249,1RPJA,274,LYS,173.344,51.939,34.58,,,,,,,,,,,,,,,7.108,,,,,,,,,,,,,,,,,,,,,,,,,,121.2,,,, +250,1RPJA,275,ALA,,47.224,18.93,,,,,,,,,,,,,,,8.462,,,,,,,,,,,,,,,,,,,,,,,,,,128.919,,,, +251,1RPJA,276,PRO,,59.81,28.53,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +252,1RPJA,277,GLU,173.139,53.727,29.88,,,,,,,,,,,,,,,7.912,,,,,,,,,,,,,,,,,,,,,,,,,,121.602,,,, +253,1RPJA,278,PHE,173.139,52.64,37.867,,,,,,,,,,,,,,,8.731,,,,,,,,,,,,,,,,,,,,,,,,,,124.152,,,, +254,1RPJA,279,LYS,174.935,50.832,31.495,,,,,,,,,,,,,,,8.412,,,,,,,,,,,,,,,,,,,,,,,,,,124.624,,,, +255,1RPJA,280,LEU,171.091,49.704,41.125,,,,,,,,,,,,,,,8.119,,,,,,,,,,,,,,,,,,,,,,,,,,122.074,,,, +256,1RPJA,281,VAL,172.314,58.186,29.635,,,,,,,,,,,,,,,8.555,,,,,,,,,,,,,,,,,,,,,,,,,,124.152,,,, +257,1RPJA,282,ASP,172.747,52.309,38.957,,,,,,,,,,,,,,,8.556,,,,,,,,,,,,,,,,,,,,,,,,,,126.514,,,, +258,1RPJA,283,SER,174.522,53.747,64.04,,,,,,,,,,,,,,,8.589,,,,,,,,,,,,,,,,,,,,,,,,,,114.634,,,, +259,1RPJA,284,ILE,,56.911,38.986,,,,,,,,,,,,,,,8.527,,,,,,,,,,,,,,,,,,,,,,,,,,117.28,,,, +260,1RPJA,285,LEU,173.338,52.906,39.417,,,,,,,,,,,,,,,8.594,,,,,,,,,,,,,,,,,,,,,,,,,,129.737,,,, +261,1RPJA,286,VAL,173.193,59.406,29.103,,,,,,,,,,,,,,,9.049,,,,,,,,,,,,,,,,,,,,,,,,,,129.735,,,, +262,1RPJA,287,THR,174.934,57.128,67.884,,,,,,,,,,,,,,,8.268,,,,,,,,,,,,,,,,,,,,,,,,,,115.926,,,, +263,1RPJA,288,GLN,,52.078,35.318,,,,,,,,,,,,,,,8.909,,,,,,,,,,,,,,,,,,,,,,,,,,125.528,,,, diff --git a/train_model/test_targets/1SKOB.csv b/train_model/test_targets/1SKOB.csv index c2c1f47..345c07e 100644 --- a/train_model/test_targets/1SKOB.csv +++ b/train_model/test_targets/1SKOB.csv @@ -1,117 +1,124 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1SKOB,PRO,3,,4.29,,65.52,31.92, -1SKOB,LYS,4,8.56,4.19,,58.8,32.51,119.21 -1SKOB,ALA,5,7.77,4.31,,54.02,18.73,122.3 -1SKOB,LEU,6,8.15,4.27,,57.55,42.62,119.02 -1SKOB,THR,7,8.17,3.67,,67.26,68.5,113.04 -1SKOB,GLN,8,7.68,4.12,,58.88,28.32,119.88 -1SKOB,VAL,9,7.53,3.67,,66.01,31.92,120.18 -1SKOB,LEU,10,7.98,3.89,,58.05,40.38,117.48 -1SKOB,SER,11,7.86,4.17,,60.87,63.53,109.76 -1SKOB,GLN,12,7.36,4.07,,57.2,28.68,118.83 -1SKOB,ALA,13,7.97,4.27,,53.07,20.02,122.88 -1SKOB,ASN,14,7.21,4.76,,53.34,36.15,118.25 -1SKOB,THR,15,8.39,4.81,,59.83,71.78,113.04 -1SKOB,GLY,16,8.9,,,46.63,,108.41 -1SKOB,GLY,17,8.56,,,44.83,,106.49 -1SKOB,VAL,18,7.2,3.82,,65.02,31.67,122.71 -1SKOB,GLN,19,9.32,3.75,,56.22,31.18,125.96 -1SKOB,SER,20,,4.83,,57.55,67.07, -1SKOB,THR,21,8.21,5.1,,63.42,70.49,119.99 -1SKOB,LEU,22,9.27,5.08,,54.56,44.86,122.3 -1SKOB,LEU,23,8.52,5.66,,53.07,47.11,119.6 -1SKOB,LEU,24,9.13,5.49,,52.82,46.1,123.84 -1SKOB,ASN,25,8.12,5.1,,50.62,38.63,116.52 -1SKOB,ASN,26,8.41,4.54,,55.29,38.14,113.04 -1SKOB,GLU,27,7.41,4.29,,55.02,29.67,115.74 -1SKOB,GLY,28,7.38,,,44.46,,109.37 -1SKOB,SER,29,7.63,4.21,,58.08,63.06,115.74 -1SKOB,LEU,30,8.51,4.38,,55.41,42.87,125.39 -1SKOB,LEU,31,8.99,4.52,,55.81,43.62,128.47 -1SKOB,ALA,32,7.48,4.59,,52.16,22.53,116.9 -1SKOB,TYR,33,8.76,4.75,,58.05,43.37,122.11 -1SKOB,SER,34,7.97,5.27,,58.3,66.76,114.01 -1SKOB,GLY,35,9.28,,,44.61,,113.24 -1SKOB,TYR,36,8.09,4.35,,59.79,38.89,122.88 -1SKOB,GLY,37,8.68,,,45.94,,115.74 -1SKOB,ASP,38,8.21,4.02,,55.98,40.38,116.13 -1SKOB,THR,39,7.56,4.03,,61.93,68.55,109.57 -1SKOB,ASP,40,8.22,4.86,,52.82,43.12,124.04 -1SKOB,ALA,41,8.83,4.8,,54.37,18.25,128.85 -1SKOB,ARG,42,8.32,4.12,,58.99,29.91,116.9 -1SKOB,VAL,43,7.6,3.71,,66.12,31.27,122.68 -1SKOB,THR,44,7.88,3.21,,66.02,68.28,112.85 -1SKOB,ALA,45,7.38,4.11,,54.73,18.48,120.37 -1SKOB,ALA,46,7.53,4.19,,55.03,18.09,121.72 -1SKOB,ILE,47,8.24,3.71,,64.98,36.71,120.16 -1SKOB,ALA,48,8.23,3.98,,56.06,19.22,119.99 -1SKOB,SER,49,8.43,4.42,,61.9,62.87,112.46 -1SKOB,ASN,50,8.41,4.58,,56.31,38.89,121.91 -1SKOB,ILE,51,8.28,3.79,,66.2,38.14,122.11 -1SKOB,TRP,52,8.57,4.4,,59.3,29.38,119.79 -1SKOB,ALA,53,7.6,4.14,,55.06,18.06,120.17 -1SKOB,ALA,54,7.45,3.98,,54.99,18.23,119.6 -1SKOB,TYR,55,8.19,3.89,,60.68,38.39,119.99 -1SKOB,ASP,56,8.36,3.8,,55.81,41.38,119.79 -1SKOB,ARG,57,7.47,4.07,,57.55,30.42,116.32 -1SKOB,ASN,58,7.78,4.62,,54.39,39.91,116.52 -1SKOB,GLY,59,7.96,,,45.78,,108.03 -1SKOB,ASN,60,8.01,4.53,,53.76,38.64,118.44 -1SKOB,GLN,61,8.28,4.18,,56.81,28.93,119.6 -1SKOB,ALA,62,7.53,4.26,,53.31,19.22,119.21 -1SKOB,PHE,63,8.04,4.7,,58.08,39.14,117.29 -1SKOB,ASN,64,8.2,4.74,,53.65,39.17,119.02 -1SKOB,GLU,65,8.33,4.33,,57.31,29.93,119.6 -1SKOB,ASP,66,8.28,4.61,,55.18,41.18,119.6 -1SKOB,SER,67,8.11,4.44,,58.8,63.6,114.39 -1SKOB,LEU,68,8.02,4.48,,55.15,42.87,122.73 -1SKOB,LYS,69,8.44,4.38,,56.84,33.37,121.34 -1SKOB,PHE,70,8.01,5.5,,57.31,43.12,120.37 -1SKOB,ILE,71,8.8,4.39,,60.54,41.38,123.65 -1SKOB,LEU,72,8.34,5.35,,53.23,44.36,126.54 -1SKOB,MET,73,8.97,4.93,,54.33,36.65,120.95 -1SKOB,ASP,74,8.76,5.13,,55.06,40.88,123.65 -1SKOB,CYS,75,9.23,5.81,,55.56,30.42,123.65 -1SKOB,MET,76,9.29,3.83,,57.5,30.06,124.42 -1SKOB,GLU,77,,,,55.96,29.28, -1SKOB,GLY,78,8.26,,,45.86,,108.99 -1SKOB,ARG,79,9.19,5.39,,55.07,34.66,125.58 -1SKOB,VAL,80,9.55,5.78,,58.47,36.4,119.41 -1SKOB,ALA,81,8.81,5.59,,49.62,22.71,128.09 -1SKOB,ILE,82,9.12,5.24,,60.53,42.12,122.88 -1SKOB,THR,83,9.03,5.01,,60.29,70.74,121.91 -1SKOB,ARG,84,8.09,5.01,,55.56,31.67,125.39 -1SKOB,VAL,85,8.24,4.29,,60.36,33.66,123.46 -1SKOB,ALA,86,9.28,3.92,,53.99,17.45,129.82 -1SKOB,ASN,87,,,,,38.24, -1SKOB,LEU,88,8.63,4.8,,53.57,44.87,119.99 -1SKOB,LEU,89,8.86,4.88,,53.57,43.12,119.99 -1SKOB,LEU,90,9.13,5.02,,54.24,43.02,126.93 -1SKOB,CYS,91,9.23,5.81,,55.56,30.42,123.65 -1SKOB,MET,92,9.2,5.39,,55.07,37.39,122.49 -1SKOB,TYR,93,9.25,5.61,,55.06,40.88,124.61 -1SKOB,ALA,94,9.57,4.9,,50.01,25.21,107.26 -1SKOB,LYS,95,7.68,4.23,,56.2,33.56,117.29 -1SKOB,GLU,96,9.0,3.94,,58.12,29.67,118.44 -1SKOB,THR,97,,4.41,,61.6,69.5, -1SKOB,VAL,98,7.44,3.97,,62.73,31.67,123.83 -1SKOB,GLY,99,8.54,,,44.94,,113.81 -1SKOB,PHE,100,8.76,4.23,,61.49,39.14,121.14 -1SKOB,GLY,101,8.91,,,47.1,,106.49 -1SKOB,MET,102,7.56,4.36,,57.56,31.2,122.88 -1SKOB,LEU,103,7.88,3.91,,58.3,41.25,119.99 -1SKOB,LYS,104,8.38,3.28,,60.0,31.92,119.41 -1SKOB,ALA,105,8.29,4.01,,54.9,18.42,118.06 -1SKOB,LYS,106,8.16,4.02,,59.3,32.75,119.41 -1SKOB,ALA,107,8.29,4.04,,55.73,18.23,122.11 -1SKOB,GLN,108,8.49,4.0,,59.25,28.68,116.52 -1SKOB,ALA,109,,4.11,,54.7,18.26, -1SKOB,LEU,110,7.59,4.1,,57.55,42.12,118.83 -1SKOB,VAL,111,8.38,3.45,,67.76,31.67,118.87 -1SKOB,GLN,112,7.61,4.08,,58.19,28.43,116.13 -1SKOB,TYR,113,7.57,4.44,,60.06,38.89,117.86 -1SKOB,LEU,114,8.1,4.38,,55.35,42.69,116.52 -1SKOB,GLU,115,7.89,3.87,,59.32,29.57,118.06 -1SKOB,GLU,116,,,,,, -1SKOB,PRO,117,,4.39,,65.27,31.47, -1SKOB,LEU,118,8.01,4.32,,56.31,41.87,117.09 +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1SKOB,1,MET,,55.68,32.76,,,,17.02,,,,32.02,,,,,,,,4.53,,2.08,,,,,,,2.09,,,,,,,,,,2.64,2.55,,,,,121.32,,,, +1,1SKOB,2,LEU,,54.63,41.64,,,,,,,,,,,,,,,8.05,4.45,,1.61,,,,,,,,,,,,,,,,,,,,,,,121.84,,,, +2,1SKOB,3,ARG,,54.2,29.53,43.2,,,,,,,27.21,,,,,,,8.31,4.67,,2.03,,,3.28,,,,,,,,,,,,,,1.75,,,,,,121.26,,,, +3,1SKOB,4,PRO,,65.37,31.77,50.68,,,,,,,27.7,,,,,,,,4.29,,2.39,2.05,,3.85,,,,,,,,,,,,,,2.18,2.07,,,,,,,,, +4,1SKOB,5,LYS,,58.65,32.36,28.78,,,41.97,,,,25.3,,,,,,,8.56,4.19,,1.9,,,1.73,,,,,,3.02,,,,,,,,1.58,1.49,,,,,119.33,,,, +5,1SKOB,6,ALA,,53.87,18.58,,,,,,,,,,,,,,,7.77,4.31,1.55,,,,,,,,,,,,,,,,,,,,,,,,122.42,,,, +6,1SKOB,7,LEU,,57.4,42.47,,25.44,,,,,,,,,,,,,8.15,4.27,,1.89,1.53,0.88,1.01,,,,,,,,,,,,,,,,,,,,119.14,,,, +7,1SKOB,8,THR,,67.11,68.35,,,,,,,,,,22.27,,,,,8.17,3.67,4.31,,,,,,,,,,,,,,,,,,1.38,,,,,,113.16,,,, +8,1SKOB,9,GLN,,58.73,28.17,,,,,,,,34.0,,,,,,,7.68,4.12,,2.17,,,,,,,,,,,,,,,,,2.42,,,,,,120.0,,,, +9,1SKOB,10,VAL,,65.86,31.77,,,,,,,,,21.96,21.43,,,,,7.53,3.67,2.13,,,,,,,,,,,,,,,0.93,,,0.76,,,,,,120.3,,,, +10,1SKOB,11,LEU,,57.9,40.23,,22.05,25.55,,,,,26.18,,,,,,,7.98,3.89,,1.8,1.28,0.67,0.63,,,,,,,,,,1.93,,,,,,,,,,117.6,,,, +11,1SKOB,12,SER,,60.72,63.38,,,,,,,,,,,,,,,7.86,4.17,,4.06,,,,,,,,,,,,,,,,,,,,,,,109.88,,,, +12,1SKOB,13,GLN,,57.05,28.53,,,,,,,,34.01,,,,,,,7.36,4.07,,2.15,,,,,,,,,,,,,,,,,2.5,,,,,,118.95,,,, +13,1SKOB,14,ALA,,52.92,19.87,,,,,,,,,,,,,,,7.97,4.27,1.61,,,,,,,,,,,,,,,,,,,,,,,,123.0,,,, +14,1SKOB,15,ASN,,53.19,36.0,,,,,,,,,,,,,,,7.21,4.76,,2.64,2.81,,,,,,,,,,,,,,,,,,,,,,118.37,,,, +15,1SKOB,16,THR,,59.68,71.63,,,,,,,,,,21.2,,,,,8.39,4.81,4.29,,,,,,,,,,,,,,,,,,1.13,,,,,,113.16,,,, +16,1SKOB,17,GLY,,46.48,,,,,,,,,,,,,,,,8.9,3.8,,,,,,,,,,,,,,,,,,,,,,,,,108.53,,,, +17,1SKOB,18,GLY,,44.68,,,,,,,,,,,,,,,,8.56,3.9,,,,,,,,,,,,,,,,,,,,,,,,,106.61,,,, +18,1SKOB,19,VAL,,64.87,31.52,,,,,,,,,,22.52,,,,,7.2,3.82,2.61,,,,,,,,,,,,,,,,,,1.03,,,,,,122.83,,,, +19,1SKOB,20,GLN,,56.07,31.03,,,,,,,,,,,,,,,9.32,3.75,,1.88,,,,,,,,,,,,,,,,,,,,,,,126.08,,,, +20,1SKOB,21,SER,,57.4,66.92,,,,,,,,,,,,,,,,4.83,,3.69,3.5,,,,,,,,,,,,,,,,,,,,,,,,,, +21,1SKOB,22,THR,,63.27,70.34,,,,,,,,,,22.81,,,,,8.21,5.1,3.65,,,,,,,,,,,,,,,,,,1.07,,,,,,120.11,,,, +22,1SKOB,23,LEU,,54.41,44.71,,25.55,,,,,,26.18,,,,,,,9.27,5.08,,1.87,,0.63,,,,,,,,,,,1.93,,,,,,,,,,122.42,,,, +23,1SKOB,24,LEU,,52.92,46.96,,25.1,26.04,,,,,,,,,,,,8.52,5.66,,1.49,,0.9,0.9,,,,,,,,,,,,,,,,,,,,119.72,,,, +24,1SKOB,25,LEU,,52.67,45.95,,24.3,26.6,,,,,,,,,,,,9.13,5.49,,1.54,1.76,0.84,1.05,,,,,,,,,,,,,,,,,,,,123.96,,,, +25,1SKOB,26,ASN,,50.47,38.48,,,,,,,,,,,,,,,8.12,5.1,,2.77,3.67,,,,,,,,,,,,,,,,,,,,,,116.64,,,, +26,1SKOB,27,ASN,,55.14,37.99,,,,,,,,,,,,,,,8.41,4.54,,2.99,2.87,,,,,,,,,,,,,,,,,,,,,,113.16,,,, +27,1SKOB,28,GLU,,54.87,29.52,,,,,,,,,,,,,,,7.41,4.29,,2.08,,,,,,,,,,,,,,,,,,,,,,,115.86,,,, +28,1SKOB,29,GLY,,44.31,,,,,,,,,,,,,,,,7.38,4.28,,,,,,,,,,,,,,,,,,,,,,,,,109.49,,,, +29,1SKOB,30,SER,,57.93,62.91,,,,,,,,,,,,,,,7.63,4.21,,3.5,3.63,,,,,,,,,,,,,,,,,,,,,,115.86,,,, +30,1SKOB,31,LEU,,55.26,42.72,,25.3,26.04,,,,,27.04,,,,,,,8.51,4.38,,1.88,1.2,1.12,0.84,,,,,,,,,,1.39,,,,,,,,,,125.51,,,, +31,1SKOB,32,LEU,,55.66,43.47,,26.29,23.31,,,,,27.29,,,,,,,8.99,4.52,,1.47,,0.88,0.79,,,,,,,,,,1.66,,,,,,,,,,128.59,,,, +32,1SKOB,33,ALA,,52.01,22.38,,,,,,,,,,,,,,,7.48,4.59,1.3,,,,,,,,,,,,,,,,,,,,,,,,117.02,,,, +33,1SKOB,34,TYR,,57.9,43.22,,133.28,,,117.53,,,,,,,,,,8.76,4.75,,3.01,2.9,6.89,,,,,,6.54,,,,,,,,,,,,,,,122.23,,,, +34,1SKOB,35,SER,,58.15,66.61,,,,,,,,,,,,,,,7.97,5.27,,3.97,3.59,,,,,,,,,,,,,,,,,,,,,,114.13,,,, +35,1SKOB,36,GLY,,44.46,,,,,,,,,,,,,,,,9.28,4.395,,,,,,,,,,,,,,,,,,,,,,,,,113.36,,,, +36,1SKOB,37,TYR,,59.64,38.74,,133.06,,,118.18,,,,,,,,,,8.09,4.35,,3.15,2.78,7.11,,,,,,6.88,,,,,,,,,,,,,,,123.0,,,, +37,1SKOB,38,GLY,,45.79,,,,,,,,,,,,,,,,8.68,3.6500000000000004,,,,,,,,,,,,,,,,,,,,,,,,,115.86,,,, +38,1SKOB,39,ASP,,55.83,40.23,,,,,,,,,,,,,,,8.21,4.02,,3.15,2.99,,,,,,,,,,,,,,,,,,,,,,116.25,,,, +39,1SKOB,40,THR,,61.78,68.4,,,,,,,,,,22.35,,,,,7.56,4.03,4.38,,,,,,,,,,,,,,,,,,1.24,,,,,,109.69,,,, +40,1SKOB,41,ASP,,52.67,42.97,,,,,,,,,,,,,,,8.22,4.86,,3.04,2.35,,,,,,,,,,,,,,,,,,,,,,124.16,,,, +41,1SKOB,42,ALA,,54.22,18.1,,,,,,,,,,,,,,,8.83,4.8,1.36,,,,,,,,,,,,,,,,,,,,,,,,128.97,,,, +42,1SKOB,43,ARG,,58.84,29.76,43.22,,,,,,,27.29,,,,,,,8.32,4.12,,1.96,,,3.21,,,,,,,,,,,,,,1.68,,,,,,117.02,,,, +43,1SKOB,44,VAL,,65.97,31.12,,,,,,,,,,,,,,,7.6,3.71,2.25,,,,,,,,,,,,,,,,,,0.99,,,,,,122.8,,,, +44,1SKOB,45,THR,,65.87,68.13,,,,,,,,,,21.26,,,,,7.88,3.21,3.38,,,,,,,,,,,,,,,,,,0.3,,,,,,112.97,,,, +45,1SKOB,46,ALA,,54.58,18.33,,,,,,,,,,,,,,,7.38,4.11,1.44,,,,,,,,,,,,,,,,,,,,,,,,120.49,,,, +46,1SKOB,47,ALA,,54.88,17.94,,,,,,,,,,,,,,,7.53,4.19,1.55,,,,,,,,,,,,,,,,,,,,,,,,121.84,,,, +47,1SKOB,48,ILE,,64.83,36.56,,13.1,,,,,,,29.53,17.08,,,,,8.24,3.71,2.08,,,0.92,,,,,,,,,,,,,1.13,1.88,0.89,,,,,,120.28,,,, +48,1SKOB,49,ALA,,55.91,19.07,,,,,,,,,,,,,,,8.23,3.98,1.58,,,,,,,,,,,,,,,,,,,,,,,,120.11,,,, +49,1SKOB,50,SER,,61.75,62.72,,,,,,,,,,,,,,,8.43,4.42,,4.09,,,,,,,,,,,,,,,,,,,,,,,112.58,,,, +50,1SKOB,51,ASN,,56.16,38.74,,,,,,,,,,,,,,,8.41,4.58,,3.18,2.59,,,,,,,,,,,,,,,,,,,,,,122.03,,,, +51,1SKOB,52,ILE,,66.05,37.99,,15.34,,,,,,,30.03,17.58,,,,,8.28,3.79,2.02,,,0.76,,,,,,,,,,,,,2.02,,0.97,,,,,,122.23,,,, +52,1SKOB,53,TRP,,59.15,29.23,,,,,,119.47,,,,,124.86,,114.3,122.49,8.57,4.4,,2.98,2.39,,,,,,,,,7.29,,,,,,,,,7.17,,7.37,6.93,119.91,,,, +53,1SKOB,54,ALA,,54.91,17.91,,,,,,,,,,,,,,,7.6,4.14,1.52,,,,,,,,,,,,,,,,,,,,,,,,120.29,,,, +54,1SKOB,55,ALA,,54.84,18.08,,,,,,,,,,,,,,,7.45,3.98,1.61,,,,,,,,,,,,,,,,,,,,,,,,119.72,,,, +55,1SKOB,56,TYR,,60.53,38.24,,132.85,,,117.96,,,,,,,,,,8.19,3.89,,2.81,,6.42,,,,,,6.6,,,,,,,,,,,,,,,120.11,,,, +56,1SKOB,57,ASP,,55.66,41.23,,,,,,,,,,,,,,,8.36,3.8,,1.65,2.18,,,,,,,,,,,,,,,,,,,,,,119.91,,,, +57,1SKOB,58,ARG,,57.4,30.27,41.73,,,,,,,27.04,,,,,,,7.47,4.07,,1.82,1.61,,3.19,,,3.03,,,,,,,,,,,1.63,,,,,,116.44,,,, +58,1SKOB,59,ASN,,54.24,39.76,,,,,,,,,,,,,,,7.78,4.62,,2.68,2.8,,,,,,,,,,,,,,,,,,,,,,116.64,,,, +59,1SKOB,60,GLY,,45.63,,,,,,,,,,,,,,,,7.96,3.73,,,,,,,,,,,,,,,,,,,,,,,,,108.15,,,, +60,1SKOB,61,ASN,,53.61,38.49,,,,,,,,,,,,,,,8.01,4.53,,2.64,2.74,,,,,,,,,,,,,,,,,,,,,,118.56,,,, +61,1SKOB,62,GLN,,56.66,28.78,,,,,,,,33.77,,,,,,,8.28,4.18,,1.96,2.06,,,,,,,,,,,,,,,,2.33,,,,,,119.72,,,, +62,1SKOB,63,ALA,,53.16,19.07,,,,,,,,,,,,,,,7.53,4.26,1.28,,,,,,,,,,,,,,,,,,,,,,,,119.33,,,, +63,1SKOB,64,PHE,,57.93,38.99,,131.77,131.76,,129.4,,,,,,,,,,8.04,4.7,,3.04,3.24,7.27,7.28,,,,,7.1,,,,,,,,,,,,,,,117.41,,,, +64,1SKOB,65,ASN,,53.5,39.02,,,,,,,,,,,,,,,8.2,4.74,,2.92,,,,,,,,,,,,,,,,,,,,,,,119.14,,,, +65,1SKOB,66,GLU,,57.16,29.78,,,,,,,,36.25,,,,,,,8.33,4.33,,2.04,2.17,,,,,,,,,,,,,,,,2.34,,,,,,119.72,,,, +66,1SKOB,67,ASP,,55.03,41.03,,,,,,,,,,,,,,,8.28,4.61,,2.85,2.74,,,,,,,,,,,,,,,,,,,,,,119.72,,,, +67,1SKOB,68,SER,,58.65,63.45,,,,,,,,,,,,,,,8.11,4.44,,3.97,,,,,,,,,,,,,,,,,,,,,,,114.51,,,, +68,1SKOB,69,LEU,,55.0,42.72,,24.39,24.8,,,,,,,,,,,,8.02,4.48,,1.68,,0.94,1.03,,,,,,,,,,,,,,,,,,,,122.85,,,, +69,1SKOB,70,LYS,,56.69,33.22,,,,,,,,,,,,,,,8.44,4.38,,1.85,,,,,,,,,,,,,,,,,,,,,,,121.46,,,, +70,1SKOB,71,PHE,,57.16,42.97,,131.98,,,130.9,,,,,,,,,,8.01,5.5,,2.99,2.9,7.23,,,,,,7.03,,,,,,,,,,,,,,,120.49,,,, +71,1SKOB,72,ILE,,60.39,41.23,,14.1,,,,,,,27.04,17.83,,,,,8.8,4.39,1.73,,,0.76,,,,,,,,,,,,,1.37,,0.83,,,,,,123.77,,,, +72,1SKOB,73,LEU,,53.08,44.21,,25.3,25.28,,,,,,,,,,,,8.34,5.35,,1.38,1.32,0.93,0.83,,,,,,,,,,,,,,,,,,,,126.66,,,, +73,1SKOB,74,MET,,54.18,36.5,,,,15.59,,,,,,,,,,,8.97,4.93,,2.05,,,,,,,1.5,,,,,,,,,,2.43,2.28,,,,,121.07,,,, +74,1SKOB,75,ASP,,54.91,40.73,,,,,,,,,,,,,,,8.76,5.13,,2.81,2.6,,,,,,,,,,,,,,,,,,,,,,123.77,,,, +75,1SKOB,77,MET,,57.35,29.91,,,,,,,,,,,,,,,9.29,3.83,,,,,,,,,,,,,,,,,,,,,,,,,124.54,,,, +76,1SKOB,78,GLU,,55.81,29.13,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +77,1SKOB,79,GLY,,45.71,,,,,,,,,,,,,,,,8.26,4.235,,,,,,,,,,,,,,,,,,,,,,,,,109.11,,,, +78,1SKOB,80,ARG,,54.92,34.51,,,,,,,,,,,,,,,9.19,5.39,,1.57,1.73,,,,,,,,,,,,,,,,,,,,,,125.7,,,, +79,1SKOB,81,VAL,,58.32,36.25,,,,,,,,,22.48,21.32,,,,,9.55,5.78,1.9,,,,,,,,,,,,,,,1.01,,,0.99,,,,,,119.53,,,, +80,1SKOB,82,ALA,,49.47,22.56,,,,,,,,,,,,,,,8.81,5.59,1.4,,,,,,,,,,,,,,,,,,,,,,,,128.21,,,, +81,1SKOB,83,ILE,,60.38,41.97,,14.41,,,,,,,27.54,17.81,,,,,9.12,5.24,1.62,,,0.75,,,,,,,,,,,,,,1.54,0.71,,,,,,123.0,,,, +82,1SKOB,84,THR,,60.14,70.59,,,,,,,,,,19.65,,,,,9.03,5.01,3.74,,,,,,,,,,,,,,,,,,1.02,,,,,,122.03,,,, +83,1SKOB,85,ARG,,55.41,31.52,43.22,,,,,,,27.28,,,,,,,8.09,5.01,,1.56,1.57,,3.1,,,2.57,,,,,,,,,,,1.49,,,,,,125.51,,,, +84,1SKOB,86,VAL,,60.21,33.51,,,,,,,,,22.06,20.07,,,,,8.24,4.29,1.99,,,,,,,,,,,,,,,0.95,,,0.88,,,,,,123.58,,,, +85,1SKOB,87,ALA,,53.84,17.3,,,,,,,,,,,,,,,9.28,3.92,1.48,,,,,,,,,,,,,,,,,,,,,,,,129.94,,,, +86,1SKOB,88,ASN,,,38.09,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +87,1SKOB,89,LEU,,53.42,44.72,,23.55,,,,,,,,,,,,,8.63,4.8,,1.48,2.0,0.84,,,,,,,,,,,,,,,,,,,,,120.11,,,, +88,1SKOB,90,LEU,,53.42,42.97,,23.55,24.55,,,,,26.79,,,,,,,8.86,4.88,,1.59,,0.55,0.56,,,,,,,,,,1.34,,,,,,,,,,120.11,,,, +89,1SKOB,91,LEU,,54.09,42.87,,23.55,,,,,,,,,,,,,9.13,5.02,,1.85,,0.84,,,,,,,,,,,,,,,,,,,,,127.05,,,, +90,1SKOB,92,CYS,,55.41,30.27,,,,,,,,,,,,,,,9.23,5.81,,2.93,2.42,,,,,,,,,,,,,,,,,,,,,,123.77,,,, +91,1SKOB,93,MET,,54.92,37.24,,,,18.08,,,,33.01,,,,,,,9.2,5.39,,2.01,1.93,,,,,,2.06,,,,,,,,,,2.46,2.95,,,,,122.61,,,, +92,1SKOB,94,TYR,,54.91,40.73,,132.85,,,118.18,,,,,,,,,,9.25,5.61,,2.78,,7.08,,,,,,6.79,,,,,,,,,,,,,,,124.73,,,, +93,1SKOB,95,ALA,,49.86,25.06,,,,,,,,,,,,,,,9.57,4.9,1.34,,,,,,,,,,,,,,,,,,,,,,,,107.38,,,, +94,1SKOB,96,LYS,,56.05,33.41,,,,,,,,,,,,,,,7.68,4.23,,1.43,,,,,,,,,,,,,,,,,,,,,,,117.41,,,, +95,1SKOB,97,GLU,,57.97,29.52,,,,,,,,36.0,,,,,,,9.0,3.94,,2.12,,,,,,,,,,,,,,,,,2.28,,,,,,118.56,,,, +96,1SKOB,98,THR,,61.45,69.35,,,,,,,,,,21.81,,,,,,4.41,4.55,,,,,,,,,,,,,,,,,,1.28,,,,,,,,,, +97,1SKOB,99,VAL,,62.58,31.52,,,,,,,,,,21.86,,,,,7.44,3.97,2.0,,,,,,,,,,,,,,,,,,0.95,,,,,,123.95,,,, +98,1SKOB,100,GLY,,44.79,,,,,,,,,,,,,,,,8.54,3.91,,,,,,,,,,,,,,,,,,,,,,,,,113.93,,,, +99,1SKOB,101,PHE,,61.34,38.99,,131.34,,,,,,,,,,,,,8.76,4.23,,3.2,,7.3,,,,,,,,,,,,,,,,,,,,,121.26,,,, +100,1SKOB,102,GLY,,46.95,,,,,,,,,,,,,,,,8.91,3.805,,,,,,,,,,,,,,,,,,,,,,,,,106.61,,,, +101,1SKOB,103,MET,,57.41,31.05,,,,17.08,,,,,,,,,,,7.56,4.36,,2.02,,,,,,,2.09,,,,,,,,,,,,,,,,123.0,,,, +102,1SKOB,104,LEU,,58.15,41.1,,24.48,,,,,,,,,,,,,7.88,3.91,,1.56,,0.8,,,,,,,,,,,,,,,,,,,,,120.11,,,, +103,1SKOB,105,LYS,,59.85,31.77,41.54,,,,,,,29.28,,,,,,,8.38,3.28,,1.22,1.47,,2.6,,,,,,,,,,,,,,1.3,,,,,,119.53,,,, +104,1SKOB,106,ALA,,54.75,18.27,,,,,,,,,,,,,,,8.29,4.01,1.46,,,,,,,,,,,,,,,,,,,,,,,,118.18,,,, +105,1SKOB,107,LYS,,59.15,32.6,,,,,,,,,,,,,,,8.16,4.02,,1.72,,,,,,,,,,,,,,,,,,,,,,,119.53,,,, +106,1SKOB,108,ALA,,55.58,18.08,,,,,,,,,,,,,,,8.29,4.04,1.61,,,,,,,,,,,,,,,,,,,,,,,,122.23,,,, +107,1SKOB,109,GLN,,59.1,28.53,,,,,,,,34.16,,,,,,,8.49,4.0,,2.1,2.25,,,,,,,,,,,,,,,,2.43,,,,,,116.64,,,, +108,1SKOB,110,ALA,,54.55,18.11,,,,,,,,,,,,,,,,4.11,1.57,,,,,,,,,,,,,,,,,,,,,,,,,,,, +109,1SKOB,111,LEU,,57.4,41.97,,24.8,,,,,,,,,,,,,7.59,4.1,,1.6,1.73,0.84,,,,,,,,,,,,,,,,,,,,,118.95,,,, +110,1SKOB,112,VAL,,67.61,31.52,,,,,,,,,21.57,23.36,,,,,8.38,3.45,2.25,,,,,,,,,,,,,,,1.01,,,1.08,,,,,,118.99,,,, +111,1SKOB,113,GLN,,58.04,28.28,,,,,,,,,,,,,,,7.61,4.08,,2.04,,,,,,,,,,,,,,,,,,,,,,,116.25,,,, +112,1SKOB,114,TYR,,59.91,38.74,,133.06,,,118.18,,,,,,,,,,7.57,4.44,,3.2,3.11,7.11,,,,,,6.85,,,,,,,,,,,,,,,117.98,,,, +113,1SKOB,115,LEU,,55.2,42.54,,25.48,23.73,,,,,,,,,,,,8.1,4.38,,1.66,1.56,0.93,0.89,,,,,,,,,,,,,,,,,,,,116.64,,,, +114,1SKOB,116,GLU,,59.17,29.42,,,,,,,,,,,,,,,7.89,3.87,,2.01,,,,,,,,,,,,,,,,,,,,,,,118.18,,,, +115,1SKOB,118,PRO,,65.12,31.32,,,,,,,,,,,,,,,,4.39,,2.29,1.8,,,,,,,,,,,,,,,,,,,,,,,,,, +116,1SKOB,119,LEU,,56.16,41.72,,23.15,26.04,,,,,27.04,,,,,,,8.01,4.32,,1.56,1.8,0.86,0.9,,,,,,,,,,1.81,,,,,,,,,,117.21,,,, +117,1SKOB,120,THR,,63.63,69.6,,,,,,,,,,21.32,,,,,7.94,4.24,4.34,,,,,,,,,,,,,,,,,,1.29,,,,,,114.32,,,, +118,1SKOB,121,GLN,,56.15,29.28,,,,,,,,33.76,,,,,,,8.03,4.36,,2.06,2.18,,,,,,,,,,,,,,,,2.41,,,,,,121.84,,,, +119,1SKOB,122,VAL,,62.43,32.83,,,,,,,,,,21.12,,,,,7.93,4.12,2.14,,,,,,,,,,,,,,,,,,0.98,,,,,,120.49,,,, +120,1SKOB,123,ALA,,52.34,19.32,,,,,,,,,,,,,,,8.25,4.38,1.44,,,,,,,,,,,,,,,,,,,,,,,,127.24,,,, +121,1SKOB,124,ALA,,51.95,19.67,,,,,,,,,,,,,,,8.21,4.32,1.39,,,,,,,,,,,,,,,,,,,,,,,,124.02,,,, +122,1SKOB,125,SER,,59.89,64.83,,,,,,,,,,,,,,,7.88,4.26,,3.89,,,,,,,,,,,,,,,,,,,,,,,120.49,,,, diff --git a/train_model/test_targets/1SNO_.csv b/train_model/test_targets/1SNO_.csv index 7e4bc0a..5dfc3bf 100644 --- a/train_model/test_targets/1SNO_.csv +++ b/train_model/test_targets/1SNO_.csv @@ -1,137 +1,121 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1SNO,LYS,6,,,,,,116.72 -1SNO,LEU,7,,,,,, -1SNO,HIS,8,,,,,,118.12 -1SNO,LYS,9,,,,,,123.92 -1SNO,GLU,10,,,,,,122.92 -1SNO,PRO,11,,,,,, -1SNO,ALA,12,,,,,,120.02 -1SNO,THR,13,,,,,,109.42 -1SNO,LEU,14,,,,,,125.42 -1SNO,ILE,15,,,,,,125.02 -1SNO,LYS,16,,,,,,114.32 -1SNO,ALA,17,,,,,,129.42 -1SNO,ILE,18,,,,,,118.72 -1SNO,ASP,19,,,,,,124.12 -1SNO,GLY,20,,,,,,103.82 -1SNO,ASP,21,,,,,,110.72 -1SNO,THR,22,,,,,,115.22 -1SNO,VAL,23,,,,,,119.62 -1SNO,LYS,24,,,,,, -1SNO,LEU,25,,,,,,127.12 -1SNO,MET,26,,,,,,122.12 -1SNO,TYR,27,,,,,,129.72 -1SNO,LYS,28,,,,,,127.42 -1SNO,GLY,29,,,,,,110.82 -1SNO,GLN,30,,,,,,119.32 -1SNO,PRO,31,,,,,, -1SNO,MET,32,,,,,,125.82 -1SNO,THR,33,,,,,,123.72 -1SNO,PHE,34,,,,,, -1SNO,ARG,35,,,,,, -1SNO,LEU,36,,,,,, -1SNO,LEU,37,,,,,,126.12 -1SNO,LEU,38,,,,,, -1SNO,VAL,39,,,,,,108.52 -1SNO,ASP,40,,,,,, -1SNO,THR,41,,,,,, -1SNO,PRO,42,,,,,, -1SNO,GLU,43,,,,,,121.82 -1SNO,THR,44,,,,,,113.72 -1SNO,LYS,45,,,,,, -1SNO,HIS,46,,,,,, -1SNO,PRO,47,,,,,, -1SNO,LYS,48,,,,,, -1SNO,LYS,49,,,,,, -1SNO,GLY,50,,,,,, -1SNO,VAL,51,,,,,,118.52 -1SNO,GLU,52,,,,,, -1SNO,LYS,53,,,,,,116.72 -1SNO,TYR,54,,,,,,118.82 -1SNO,GLY,55,,,,,,109.22 -1SNO,PRO,56,,,,,, -1SNO,GLU,57,,,,,, -1SNO,ALA,58,,,,,,124.42 -1SNO,SER,59,,,,,,111.72 -1SNO,ALA,60,,,,,,122.92 -1SNO,PHE,61,,,,,,121.62 -1SNO,THR,62,,,,,,120.02 -1SNO,LYS,63,,,,,,119.82 -1SNO,LYS,64,,,,,,117.32 -1SNO,MET,65,,,,,,116.22 -1SNO,VAL,66,,,,,,107.82 -1SNO,GLU,67,,,,,,120.82 -1SNO,ASN,68,,,,,,113.52 -1SNO,ALA,69,,,,,,121.32 -1SNO,LYS,70,,,,,,125.42 -1SNO,LYS,71,,,,,,121.32 -1SNO,ILE,72,,,,,,128.92 -1SNO,GLU,73,,,,,,123.22 -1SNO,VAL,74,,,,,,117.72 -1SNO,GLU,75,,,,,,127.02 -1SNO,PHE,76,,,,,,126.72 -1SNO,ASP,77,,,,,,123.42 -1SNO,LYS,78,,,,,,119.02 -1SNO,GLY,79,,,,,,110.82 -1SNO,GLN,80,,,,,,124.82 -1SNO,ARG,81,,,,,,121.62 -1SNO,THR,82,,,,,,106.82 -1SNO,ASP,83,,,,,,120.92 -1SNO,LYS,84,,,,,,116.82 -1SNO,TYR,85,,,,,,118.82 -1SNO,GLY,86,,,,,,108.32 -1SNO,ARG,87,,,,,,121.32 -1SNO,GLY,88,,,,,,108.42 -1SNO,LEU,89,,,,,,125.62 -1SNO,ALA,90,,,,,,120.42 -1SNO,TYR,91,,,,,,122.42 -1SNO,ILE,92,,,,,,122.62 -1SNO,TYR,93,,,,,,126.32 -1SNO,ALA,94,,,,,,125.92 -1SNO,ASP,95,,,,,,127.32 -1SNO,GLY,96,,,,,,103.02 -1SNO,LYS,97,,,,,,121.52 -1SNO,MET,98,,,,,,126.82 -1SNO,VAL,99,,,,,,135.82 -1SNO,ASN,100,,,,,,108.42 -1SNO,GLU,101,,,,,,112.62 -1SNO,ALA,102,,,,,,122.72 -1SNO,LEU,103,,,,,,116.02 -1SNO,VAL,104,,,,,,116.42 -1SNO,ARG,105,,,,,,123.02 -1SNO,GLN,106,,,,,,112.22 -1SNO,GLY,107,,,,,,106.92 -1SNO,LEU,108,,,,,,115.22 -1SNO,ALA,109,,,,,,113.52 -1SNO,LYS,110,,,,,, -1SNO,VAL,111,,,,,,122.52 -1SNO,ALA,112,,,,,,131.62 -1SNO,TYR,113,,,,,,115.62 -1SNO,VAL,114,,,,,,122.92 -1SNO,TYR,115,,,,,,127.42 -1SNO,LYS,116,,,,,,125.32 -1SNO,PRO,117,,,,,, -1SNO,ASN,118,,,,,,127.62 -1SNO,ASN,119,,,,,,117.72 -1SNO,THR,120,,,,,,123.72 -1SNO,HIS,121,,,,,,112.02 -1SNO,GLU,122,,,,,,120.32 -1SNO,GLN,123,,,,,,117.52 -1SNO,LEU,124,,,,,,121.22 -1SNO,LEU,125,,,,,,119.02 -1SNO,ARG,126,,,,,,118.92 -1SNO,LYS,127,,,,,,122.32 -1SNO,SER,128,,,,,,117.92 -1SNO,GLU,129,,,,,,124.82 -1SNO,ALA,130,,,,,,119.72 -1SNO,GLN,131,,,,,,118.22 -1SNO,ALA,132,,,,,,123.02 -1SNO,LYS,133,,,,,,125.42 -1SNO,LYS,134,,,,,,122.22 -1SNO,GLU,135,,,,,,116.42 -1SNO,LYS,136,,,,,,116.72 -1SNO,LEU,137,,,,,, -1SNO,ASN,138,,,,,, -1SNO,ILE,139,,,,,, -1SNO,TRP,140,,,,,, -1SNO,SER,141,,,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1SNO_,8,HIS,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,119.0,,,,175.2 +1,1SNO_,9,LYS,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,124.8,,,, +2,1SNO_,10,GLU,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,123.8,,,, +3,1SNO_,12,ALA,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,120.9,,,, +4,1SNO_,13,THR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,110.3,,,, +5,1SNO_,14,LEU,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,126.3,,,, +6,1SNO_,15,ILE,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,125.9,,,, +7,1SNO_,16,LYS,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,115.2,,,, +8,1SNO_,17,ALA,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,130.3,,,, +9,1SNO_,18,ILE,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,119.6,,,, +10,1SNO_,19,ASP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,125.0,,,, +11,1SNO_,20,GLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,104.7,,,, +12,1SNO_,21,ASP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,111.6,,,, +13,1SNO_,22,THR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,116.1,,,, +14,1SNO_,23,VAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,120.5,,,, +15,1SNO_,24,LYS,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,128.1,,,, +16,1SNO_,25,LEU,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,128.0,,,, +17,1SNO_,26,MET,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,123.0,,,, +18,1SNO_,27,TYR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,130.6,,,, +19,1SNO_,28,LYS,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,128.3,,,, +20,1SNO_,29,GLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,103.3,,,, +21,1SNO_,30,GLN,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,120.2,,,, +22,1SNO_,32,MET,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,126.7,,,, +23,1SNO_,33,THR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,124.6,,,, +24,1SNO_,34,PHE,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,124.0,,,, +25,1SNO_,35,ARG,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,126.7,,,, +26,1SNO_,37,LEU,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,127.0,,,, +27,1SNO_,38,LEU,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,114.1,,,, +28,1SNO_,39,VAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,109.4,,,, +29,1SNO_,40,ASP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,123.1,,,, +30,1SNO_,43,GLU,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,122.7,,,, +31,1SNO_,44,THR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,114.6,,,, +32,1SNO_,46,HIS,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,120.0,,,,173.3 +33,1SNO_,50,GLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,111.3,,,, +34,1SNO_,51,VAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,119.4,,,, +35,1SNO_,55,GLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,110.1,,,, +36,1SNO_,58,ALA,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,125.3,,,, +37,1SNO_,59,SER,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,112.6,,,, +38,1SNO_,60,ALA,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,123.8,,,, +39,1SNO_,61,PHE,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,122.5,,,, +40,1SNO_,62,THR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,120.9,,,, +41,1SNO_,63,LYS,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,120.7,,,, +42,1SNO_,64,LYS,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,118.2,,,, +43,1SNO_,65,MET,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,117.1,,,, +44,1SNO_,66,VAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,108.7,,,, +45,1SNO_,67,GLU,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,121.7,,,, +46,1SNO_,68,ASN,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,114.4,,,, +47,1SNO_,69,ALA,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,122.2,,,, +48,1SNO_,70,LYS,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,126.3,,,, +49,1SNO_,71,LYS,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,122.2,,,, +50,1SNO_,72,ILE,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,129.8,,,, +51,1SNO_,73,GLU,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,124.1,,,, +52,1SNO_,74,VAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,118.6,,,, +53,1SNO_,75,GLU,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,127.9,,,, +54,1SNO_,76,PHE,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,127.6,,,, +55,1SNO_,77,ASP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,124.3,,,, +56,1SNO_,78,LYS,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,119.9,,,, +57,1SNO_,79,GLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,111.7,,,, +58,1SNO_,80,GLN,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,125.7,,,, +59,1SNO_,81,ARG,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,122.5,,,, +60,1SNO_,82,THR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,107.7,,,, +61,1SNO_,83,ASP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,121.8,,,, +62,1SNO_,84,LYS,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,117.7,,,, +63,1SNO_,85,TYR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,119.7,,,, +64,1SNO_,86,GLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,109.2,,,, +65,1SNO_,87,ARG,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,122.2,,,, +66,1SNO_,88,GLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,109.3,,,, +67,1SNO_,89,LEU,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,126.5,,,, +68,1SNO_,90,ALA,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,121.3,,,, +69,1SNO_,91,TYR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,123.3,,,, +70,1SNO_,92,ILE,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,123.5,,,, +71,1SNO_,93,TYR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,127.2,,,, +72,1SNO_,94,ALA,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,126.8,,,, +73,1SNO_,95,ASP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,128.2,,,, +74,1SNO_,96,GLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,103.9,,,, +75,1SNO_,97,LYS,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,122.4,,,, +76,1SNO_,98,MET,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,127.7,,,, +77,1SNO_,99,VAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,136.7,,,, +78,1SNO_,100,ASN,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,109.3,,,, +79,1SNO_,101,GLU,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,113.5,,,, +80,1SNO_,102,ALA,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,123.6,,,, +81,1SNO_,103,LEU,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,116.9,,,, +82,1SNO_,104,VAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,117.3,,,, +83,1SNO_,105,ARG,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,123.9,,,, +84,1SNO_,106,GLN,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,113.1,,,, +85,1SNO_,107,GLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,107.8,,,, +86,1SNO_,108,LEU,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,116.1,,,, +87,1SNO_,109,ALA,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,114.4,,,, +88,1SNO_,110,LYS,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,118.9,,,, +89,1SNO_,111,VAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,123.4,,,, +90,1SNO_,112,ALA,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,132.5,,,, +91,1SNO_,113,TYR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,116.5,,,, +92,1SNO_,114,VAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,123.8,,,, +93,1SNO_,115,TYR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,128.3,,,, +94,1SNO_,116,LYS,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,126.2,,,, +95,1SNO_,118,ASN,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,128.5,,,, +96,1SNO_,119,ASN,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,118.6,,,, +97,1SNO_,120,THR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,124.6,,,, +98,1SNO_,121,HIS,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,112.9,,,,171.5 +99,1SNO_,122,GLU,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,121.2,,,, +100,1SNO_,123,GLN,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,118.4,,,, +101,1SNO_,124,LEU,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,122.1,,,, +102,1SNO_,125,LEU,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,119.9,,,, +103,1SNO_,126,ARG,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,119.8,,,, +104,1SNO_,127,LYS,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,123.2,,,, +105,1SNO_,128,SER,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,118.8,,,, +106,1SNO_,129,GLU,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,125.7,,,, +107,1SNO_,130,ALA,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,120.6,,,, +108,1SNO_,131,GLN,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,119.1,,,, +109,1SNO_,132,ALA,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,123.9,,,, +110,1SNO_,133,LYS,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,118.2,,,, +111,1SNO_,134,LYS,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,123.1,,,, +112,1SNO_,135,GLU,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,117.3,,,, +113,1SNO_,136,LYS,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,117.6,,,, +114,1SNO_,137,LEU,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,118.2,,,, +115,1SNO_,138,ASN,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,120.0,,,, +116,1SNO_,139,ILE,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,125.0,,,, +117,1SNO_,141,SER,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,116.8,,,, +118,1SNO_,142,GLU,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,122.0,,,, +119,1SNO_,143,ASP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,121.4,,,, diff --git a/train_model/test_targets/1SPQB.csv b/train_model/test_targets/1SPQB.csv index e93fefa..a7171d8 100644 --- a/train_model/test_targets/1SPQB.csv +++ b/train_model/test_targets/1SPQB.csv @@ -1,240 +1,221 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1SPQB,ALA,2,7.22,,,,18.64, -1SPQB,PRO,3,,,,63.06,31.54, -1SPQB,ARG,4,8.43,,,56.14,31.71,121.48 -1SPQB,LYS,5,9.01,,,57.39,32.08, -1SPQB,PHE,6,8.5,,,59.16,40.12,131.14 -1SPQB,PHE,7,,,,53.2,, -1SPQB,VAL,8,8.71,,,61.42,,126.6 -1SPQB,GLY,9,9.18,,,42.67,,111.68 -1SPQB,GLY,10,9.33,,,45.98,,111.95 -1SPQB,ASN,11,9.17,,,50.9,37.34,123.59 -1SPQB,TRP,12,7.76,,,56.53,28.8,124.6 -1SPQB,LYS,13,8.0,,,57.48,30.8,114.62 -1SPQB,MET,14,7.44,,,53.81,,124.18 -1SPQB,ASN,15,7.21,,,52.92,44.36,118.19 -1SPQB,GLY,16,8.21,,,43.46,,103.99 -1SPQB,ASP,17,6.99,,,51.38,42.47,113.74 -1SPQB,LYS,18,9.64,,,61.92,31.41,120.39 -1SPQB,LYS,19,8.41,,,59.81,31.53,120.39 -1SPQB,SER,20,8.98,,,61.56,,117.81 -1SPQB,LEU,21,9.16,,,57.2,39.79,124.56 -1SPQB,GLY,22,8.31,,,47.32,,107.74 -1SPQB,GLU,23,7.56,,,59.43,28.95, -1SPQB,LEU,24,7.5,,,58.04,41.54,122.77 -1SPQB,ILE,25,,,,65.91,37.6, -1SPQB,HIS,26,8.11,,,60.29,29.7,118.7 -1SPQB,THR,27,8.02,,,66.68,68.34,117.24 -1SPQB,LEU,28,8.28,,,58.3,,122.03 -1SPQB,ASN,29,8.83,,,54.82,37.73,116.71 -1SPQB,GLY,30,7.4,,,44.77,,104.28 -1SPQB,ALA,31,7.16,,,51.71,20.24,123.67 -1SPQB,LYS,32,8.51,,,55.43,29.93,121.73 -1SPQB,LEU,33,8.2,,,53.46,41.48,125.42 -1SPQB,SER,34,8.7,,,58.79,64.04,118.39 -1SPQB,ALA,35,8.81,,,53.89,18.07,129.15 -1SPQB,ASP,36,8.03,,,53.96,40.65,114.62 -1SPQB,THR,37,7.27,,,61.75,70.63,115.03 -1SPQB,GLU,38,9.51,,,,30.7,132.09 -1SPQB,VAL,39,8.66,,,60.77,33.05, -1SPQB,VAL,40,8.16,,,,,124.88 -1SPQB,CYS,41,,,,,29.36, -1SPQB,GLY,42,9.22,,,,, -1SPQB,ALA,43,7.22,,,,18.64, -1SPQB,PRO,44,,,,,, -1SPQB,SER,45,,,,61.11,62.4, -1SPQB,ILE,46,5.98,,,61.36,40.16,118.32 -1SPQB,TYR,47,7.77,,,56.72,40.31,117.81 -1SPQB,LEU,48,7.2,,,59.49,42.47,123.08 -1SPQB,ASP,49,9.19,,,57.39,40.81,118.79 -1SPQB,PHE,50,8.7,,,61.35,39.74,119.57 -1SPQB,ALA,51,9.15,,,55.05,16.69,118.23 -1SPQB,ARG,52,8.58,,,56.45,31.83,117.3 -1SPQB,GLN,53,8.52,,,58.83,28.71,118.18 -1SPQB,LYS,54,7.61,,,55.97,32.94,115.13 -1SPQB,LEU,55,8.43,,,55.94,42.59,122.86 -1SPQB,ASP,56,8.98,,,55.19,42.87,124.09 -1SPQB,ALA,57,8.52,,,55.09,18.55,127.22 -1SPQB,LYS,58,8.92,,,57.94,,116.19 -1SPQB,ILE,59,8.39,,,61.0,38.13,122.86 -1SPQB,GLY,60,8.89,,,45.22,,113.62 -1SPQB,VAL,61,8.56,,,61.37,34.84,119.78 -1SPQB,ALA,62,8.64,,,48.14,21.86,126.42 -1SPQB,ALA,63,8.13,,,50.34,20.71,119.59 -1SPQB,GLN,64,10.12,,,56.52,28.58,119.4 -1SPQB,ASN,65,6.98,,,52.64,38.7,105.38 -1SPQB,CYS,66,7.57,,,,, -1SPQB,TYR,67,8.9,,,,, -1SPQB,LYS,68,,,,,, -1SPQB,VAL,69,7.21,,,,, -1SPQB,PRO,70,,,,65.55,, -1SPQB,LYS,71,7.26,,,54.14,33.55,110.38 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+1,1SPQB,4,ARG,,56.22,31.79,,,,,,,,,,,,,,,8.43,,,,,,,,,,,,,,,,,,,,,,,,,,121.99,,,, +2,1SPQB,5,LYS,,57.47,32.16,,,,,,,,,,,,,,,9.012,,,,,,,,,,,,,,,,,,,,,,,,,,128.39,,,, +3,1SPQB,6,PHE,,59.24,40.2,,,,,,,,,,,,,,,8.499,,,,,,,,,,,,,,,,,,,,,,,,,,131.65,,,, +4,1SPQB,7,PHE,,53.28,41.81,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +5,1SPQB,8,VAL,,61.5,34.12,,,,,,,,,,,,,,,8.711,,,,,,,,,,,,,,,,,,,,,,,,,,127.11,,,, +6,1SPQB,9,GLY,,42.75,,,,,,,,,,,,,,,,9.183,,,,,,,,,,,,,,,,,,,,,,,,,,112.19,,,, +7,1SPQB,10,GLY,,46.06,,,,,,,,,,,,,,,,9.327,,,,,,,,,,,,,,,,,,,,,,,,,,112.46,,,, +8,1SPQB,11,ASN,,50.98,37.42,,,,,,,,,,,,,,,9.172,,,,,,,,,,,,,,,,,,,,,,,,,,124.1,,,, +9,1SPQB,12,TRP,,56.61,28.88,,,,,,,,,,,,,,,7.757,,,,,,,,,,,,,,,,,,,,,,,,,,125.11,,,, +10,1SPQB,13,LYS,,57.56,30.88,,,,,,,,,,,,,,,8.003,,,,,,,,,,,,,,,,,,,,,,,,,,115.13,,,, +11,1SPQB,14,MET,,53.89,32.09,,,,,,,,,,,,,,,7.44,,,,,,,,,,,,,,,,,,,,,,,,,,124.69,,,, +12,1SPQB,15,ASN,,53.0,44.44,,,,,,,,,,,,,,,7.205,,,,,,,,,,,,,,,,,,,,,,,,,,118.7,,,, +13,1SPQB,16,GLY,,43.54,,,,,,,,,,,,,,,,8.214,,,,,,,,,,,,,,,,,,,,,,,,,,104.5,,,, +14,1SPQB,17,ASP,,51.46,42.55,,,,,,,,,,,,,,,6.992,,,,,,,,,,,,,,,,,,,,,,,,,,114.25,,,, +15,1SPQB,18,LYS,,62.0,31.49,,,,,,,,,,,,,,,9.639,,,,,,,,,,,,,,,,,,,,,,,,,,120.9,,,, +16,1SPQB,19,LYS,,59.89,31.61,,,,,,,,,,,,,,,8.414,,,,,,,,,,,,,,,,,,,,,,,,,,120.9,,,, +17,1SPQB,20,SER,,61.64,62.73,,,,,,,,,,,,,,,8.977,,,,,,,,,,,,,,,,,,,,,,,,,,118.32,,,, +18,1SPQB,21,LEU,,57.28,39.87,,,,,,,,,,,,,,,9.156,,,,,,,,,,,,,,,,,,,,,,,,,,125.07,,,, +19,1SPQB,22,GLY,,47.4,,,,,,,,,,,,,,,,8.312,,,,,,,,,,,,,,,,,,,,,,,,,,108.25,,,, +20,1SPQB,23,GLU,,59.51,29.03,,,,,,,,,,,,,,,7.558,,,,,,,,,,,,,,,,,,,,,,,,,,122.24,,,, +21,1SPQB,24,LEU,,58.12,41.62,,,,,,,,,,,,,,,7.504,,,,,,,,,,,,,,,,,,,,,,,,,,123.28,,,, +22,1SPQB,25,ILE,,65.99,37.68,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +23,1SPQB,26,HIS,,60.37,29.78,,,,,,,,,,,,,,,8.113,,,,,,,,,,,,,,,,,,,,,,,,,,119.21,,,, +24,1SPQB,27,THR,,66.76,68.42,,,,,,,,,,,,,,,8.023,,,,,,,,,,,,,,,,,,,,,,,,,,117.75,,,, +25,1SPQB,28,LEU,,58.38,40.96,,,,,,,,,,,,,,,8.276,,,,,,,,,,,,,,,,,,,,,,,,,,122.54,,,, +26,1SPQB,29,ASN,,54.9,37.81,,,,,,,,,,,,,,,8.828,,,,,,,,,,,,,,,,,,,,,,,,,,117.22,,,, +27,1SPQB,30,GLY,,44.85,,,,,,,,,,,,,,,,7.396,,,,,,,,,,,,,,,,,,,,,,,,,,104.79,,,, +28,1SPQB,31,ALA,,51.79,20.32,,,,,,,,,,,,,,,7.16,,,,,,,,,,,,,,,,,,,,,,,,,,124.18,,,, +29,1SPQB,32,LYS,,55.51,30.01,,,,,,,,,,,,,,,8.513,,,,,,,,,,,,,,,,,,,,,,,,,,122.24,,,, +30,1SPQB,33,LEU,,53.54,41.56,,,,,,,,,,,,,,,8.199,,,,,,,,,,,,,,,,,,,,,,,,,,125.93,,,, +31,1SPQB,34,SER,,58.87,64.12,,,,,,,,,,,,,,,8.702,,,,,,,,,,,,,,,,,,,,,,,,,,118.9,,,, +32,1SPQB,35,ALA,,53.97,18.15,,,,,,,,,,,,,,,8.806,,,,,,,,,,,,,,,,,,,,,,,,,,129.66,,,, +33,1SPQB,36,ASP,,54.04,40.73,,,,,,,,,,,,,,,8.03,,,,,,,,,,,,,,,,,,,,,,,,,,115.13,,,, +34,1SPQB,37,THR,,61.83,70.71,,,,,,,,,,,,,,,7.274,,,,,,,,,,,,,,,,,,,,,,,,,,115.54,,,, +35,1SPQB,38,GLU,,55.76,30.78,,,,,,,,,,,,,,,9.514,,,,,,,,,,,,,,,,,,,,,,,,,,132.6,,,, +36,1SPQB,39,VAL,,60.85,33.13,,,,,,,,,,,,,,,8.66,,,,,,,,,,,,,,,,,,,,,,,,,,126.66,,,, +37,1SPQB,40,VAL,,,35.91,,,,,,,,,,,,,,,8.159,,,,,,,,,,,,,,,,,,,,,,,,,,125.39,,,, +38,1SPQB,41,CYS,,58.92,29.44,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +39,1SPQB,42,GLY,,45.64,,,,,,,,,,,,,,,,9.221,,,,,,,,,,,,,,,,,,,,,,,,,,112.62,,,, +40,1SPQB,43,ALA,,,18.72,,,,,,,,,,,,,,,7.223,,,,,,,,,,,,,,,,,,,,,,,,,,129.0,,,, +41,1SPQB,45,SER,,61.19,62.48,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +42,1SPQB,46,ILE,,61.44,40.24,,,,,,,,,,,,,,,5.984,,,,,,,,,,,,,,,,,,,,,,,,,,118.83,,,, +43,1SPQB,47,TYR,,56.8,40.39,,,,,,,,,,,,,,,7.774,,,,,,,,,,,,,,,,,,,,,,,,,,118.32,,,, +44,1SPQB,48,LEU,,59.57,42.55,,,,,,,,,,,,,,,7.2,,,,,,,,,,,,,,,,,,,,,,,,,,123.59,,,, +45,1SPQB,49,ASP,,57.47,40.89,,,,,,,,,,,,,,,9.186,,,,,,,,,,,,,,,,,,,,,,,,,,119.3,,,, +46,1SPQB,50,PHE,,61.43,39.82,,,,,,,,,,,,,,,8.697,,,,,,,,,,,,,,,,,,,,,,,,,,120.08,,,, +47,1SPQB,51,ALA,,55.13,16.77,,,,,,,,,,,,,,,9.146,,,,,,,,,,,,,,,,,,,,,,,,,,118.74,,,, +48,1SPQB,52,ARG,,56.53,31.91,,,,,,,,,,,,,,,8.584,,,,,,,,,,,,,,,,,,,,,,,,,,117.81,,,, +49,1SPQB,53,GLN,,58.91,28.79,,,,,,,,,,,,,,,8.523,,,,,,,,,,,,,,,,,,,,,,,,,,118.69,,,, +50,1SPQB,54,LYS,,56.05,33.02,,,,,,,,,,,,,,,7.605,,,,,,,,,,,,,,,,,,,,,,,,,,115.64,,,, +51,1SPQB,55,LEU,,56.02,42.67,,,,,,,,,,,,,,,8.432,,,,,,,,,,,,,,,,,,,,,,,,,,123.37,,,, +52,1SPQB,56,ASP,,55.27,42.95,,,,,,,,,,,,,,,8.982,,,,,,,,,,,,,,,,,,,,,,,,,,124.6,,,, +53,1SPQB,57,ALA,,55.17,18.63,,,,,,,,,,,,,,,8.522,,,,,,,,,,,,,,,,,,,,,,,,,,127.73,,,, +54,1SPQB,58,LYS,,58.02,31.24,,,,,,,,,,,,,,,8.922,,,,,,,,,,,,,,,,,,,,,,,,,,116.7,,,, +55,1SPQB,59,ILE,,61.08,38.21,,,,,,,,,,,,,,,8.395,,,,,,,,,,,,,,,,,,,,,,,,,,123.37,,,, +56,1SPQB,60,GLY,,45.3,,,,,,,,,,,,,,,,8.894,,,,,,,,,,,,,,,,,,,,,,,,,,114.13,,,, +57,1SPQB,61,VAL,,61.45,34.92,,,,,,,,,,,,,,,8.562,,,,,,,,,,,,,,,,,,,,,,,,,,120.29,,,, +58,1SPQB,62,ALA,,48.22,21.94,,,,,,,,,,,,,,,8.638,,,,,,,,,,,,,,,,,,,,,,,,,,126.93,,,, +59,1SPQB,63,ALA,,50.42,20.79,,,,,,,,,,,,,,,8.128,,,,,,,,,,,,,,,,,,,,,,,,,,120.1,,,, +60,1SPQB,64,GLN,,56.6,28.66,,,,,,,,,,,,,,,10.12,,,,,,,,,,,,,,,,,,,,,,,,,,119.91,,,, +61,1SPQB,65,ASN,,52.72,38.78,,,,,,,,,,,,,,,6.976,,,,,,,,,,,,,,,,,,,,,,,,,,105.89,,,, +62,1SPQB,66,CYS,,57.68,30.43,,,,,,,,,,,,,,,7.57,,,,,,,,,,,,,,,,,,,,,,,,,,113.71,,,, +63,1SPQB,67,TYR,,57.32,39.66,,,,,,,,,,,,,,,8.9,,,,,,,,,,,,,,,,,,,,,,,,,,117.11,,,, +64,1SPQB,70,PRO,,65.63,33.14,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +65,1SPQB,71,LYS,,54.22,33.63,,,,,,,,,,,,,,,7.258,,,,,,,,,,,,,,,,,,,,,,,,,,110.89,,,, +66,1SPQB,72,GLY,,44.72,,,,,,,,,,,,,,,,8.35,,,,,,,,,,,,,,,,,,,,,,,,,,105.2,,,, +67,1SPQB,73,ALA,,50.99,14.9,,,,,,,,,,,,,,,8.321,,,,,,,,,,,,,,,,,,,,,,,,,,128.67,,,, +68,1SPQB,74,PHE,,55.11,39.65,,,,,,,,,,,,,,,7.187,,,,,,,,,,,,,,,,,,,,,,,,,,119.71,,,, +69,1SPQB,75,THR,,67.63,69.83,,,,,,,,,,,,,,,9.153,,,,,,,,,,,,,,,,,,,,,,,,,,120.56,,,, +70,1SPQB,76,GLY,,45.32,,,,,,,,,,,,,,,,9.022,,,,,,,,,,,,,,,,,,,,,,,,,,111.78,,,, +71,1SPQB,77,GLU,,55.05,33.08,,,,,,,,,,,,,,,8.033,,,,,,,,,,,,,,,,,,,,,,,,,,122.26,,,, +72,1SPQB,78,ILE,,59.79,42.55,,,,,,,,,,,,,,,8.849,,,,,,,,,,,,,,,,,,,,,,,,,,112.75,,,, +73,1SPQB,79,SER,,54.73,66.82,,,,,,,,,,,,,,,7.622,,,,,,,,,,,,,,,,,,,,,,,,,,115.02,,,, +74,1SPQB,80,PRO,,66.38,30.85,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +75,1SPQB,81,ALA,,55.66,18.0,,,,,,,,,,,,,,,8.972,,,,,,,,,,,,,,,,,,,,,,,,,,119.92,,,, +76,1SPQB,82,MET,,58.61,32.57,,,,,,,,,,,,,,,7.523,,,,,,,,,,,,,,,,,,,,,,,,,,119.21,,,, +77,1SPQB,83,ILE,,66.0,38.22,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +78,1SPQB,84,LYS,,58.92,32.06,,,,,,,,,,,,,,,8.546,,,,,,,,,,,,,,,,,,,,,,,,,,118.18,,,, +79,1SPQB,85,ASP,,57.37,42.01,,,,,,,,,,,,,,,7.731,,,,,,,,,,,,,,,,,,,,,,,,,,121.72,,,, +80,1SPQB,86,ILE,,59.57,38.14,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +81,1SPQB,87,GLY,,44.99,,,,,,,,,,,,,,,,7.831,,,,,,,,,,,,,,,,,,,,,,,,,,106.37,,,, +82,1SPQB,88,ALA,,52.58,19.35,,,,,,,,,,,,,,,7.619,,,,,,,,,,,,,,,,,,,,,,,,,,125.18,,,, +83,1SPQB,89,ALA,,52.25,21.68,,,,,,,,,,,,,,,7.747,,,,,,,,,,,,,,,,,,,,,,,,,,121.18,,,, +84,1SPQB,90,TRP,,55.37,35.91,,,,,,,,,,,,,,,7.677,,,,,,,,,,,,,,,,,,,,,,,,,,117.85,,,, +85,1SPQB,93,LEU,,52.71,47.02,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +86,1SPQB,94,GLY,,45.91,,,,,,,,,,,,,,,,9.215,,,,,,,,,,,,,,,,,,,,,,,,,,107.06,,,, +87,1SPQB,95,HIS,,59.88,32.16,,,,,,,,,,,,,,,7.547,,,,,,,,,,,,,,,,,,,,,,,,,,118.47,,,, +88,1SPQB,96,SER,,62.55,61.73,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +89,1SPQB,97,GLU,,60.99,28.01,,,,,,,,,,,,,,,10.71,,,,,,,,,,,,,,,,,,,,,,,,,,124.96,,,, +90,1SPQB,98,ARG,,58.9,25.78,,,,,,,,,,,,,,,8.063,,,,,,,,,,,,,,,,,,,,,,,,,,116.48,,,, +91,1SPQB,99,ARG,,59.02,29.83,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +92,1SPQB,100,HIS,,57.28,30.92,,,,,,,,,,,,,,,8.644,,,,,,,,,,,,,,,,,,,,,,,,,,114.18,,,, +93,1SPQB,101,VAL,,64.92,30.89,,,,,,,,,,,,,,,7.939,,,,,,,,,,,,,,,,,,,,,,,,,,119.16,,,, +94,1SPQB,102,PHE,,59.03,39.02,,,,,,,,,,,,,,,6.624,,,,,,,,,,,,,,,,,,,,,,,,,,113.67,,,, +95,1SPQB,103,GLY,,47.41,,,,,,,,,,,,,,,,6.774,,,,,,,,,,,,,,,,,,,,,,,,,,107.97,,,, +96,1SPQB,104,GLU,,59.22,28.41,,,,,,,,,,,,,,,8.154,,,,,,,,,,,,,,,,,,,,,,,,,,121.04,,,, +97,1SPQB,105,SER,,56.75,66.23,,,,,,,,,,,,,,,8.163,,,,,,,,,,,,,,,,,,,,,,,,,,120.23,,,, +98,1SPQB,106,ASP,,58.96,41.1,,,,,,,,,,,,,,,8.64,,,,,,,,,,,,,,,,,,,,,,,,,,119.92,,,, +99,1SPQB,107,GLU,,59.45,29.46,,,,,,,,,,,,,,,8.337,,,,,,,,,,,,,,,,,,,,,,,,,,119.0,,,, +100,1SPQB,108,LEU,,57.71,40.37,,,,,,,,,,,,,,,7.797,,,,,,,,,,,,,,,,,,,,,,,,,,122.26,,,, +101,1SPQB,109,ILE,,66.11,37.08,,,,,,,,,,,,,,,8.744,,,,,,,,,,,,,,,,,,,,,,,,,,120.17,,,, +102,1SPQB,110,GLY,,48.14,,,,,,,,,,,,,,,,8.551,,,,,,,,,,,,,,,,,,,,,,,,,,106.73,,,, +103,1SPQB,111,GLN,,58.62,27.91,,,,,,,,,,,,,,,7.608,,,,,,,,,,,,,,,,,,,,,,,,,,119.24,,,, +104,1SPQB,114,ALA,,55.14,18.1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +105,1SPQB,115,HIS,,59.14,28.99,,,,,,,,,,,,,,,7.67,,,,,,,,,,,,,,,,,,,,,,,,,,117.03,,,, +106,1SPQB,117,LEU,,57.01,41.12,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +107,1SPQB,118,ALA,,55.18,17.71,,,,,,,,,,,,,,,7.906,,,,,,,,,,,,,,,,,,,,,,,,,,125.1,,,, +108,1SPQB,119,GLU,,55.84,30.71,,,,,,,,,,,,,,,7.391,,,,,,,,,,,,,,,,,,,,,,,,,,115.98,,,, +109,1SPQB,120,GLY,,45.46,,,,,,,,,,,,,,,,7.479,,,,,,,,,,,,,,,,,,,,,,,,,,105.3,,,, +110,1SPQB,121,LEU,,53.83,42.39,,,,,,,,,,,,,,,7.631,,,,,,,,,,,,,,,,,,,,,,,,,,120.5,,,, +111,1SPQB,122,GLY,,44.84,,,,,,,,,,,,,,,,7.684,,,,,,,,,,,,,,,,,,,,,,,,,,106.37,,,, +112,1SPQB,127,ILE,,59.64,40.14,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +113,1SPQB,128,GLY,,47.33,,,,,,,,,,,,,,,,9.614,,,,,,,,,,,,,,,,,,,,,,,,,,108.31,,,, +114,1SPQB,129,GLU,,55.17,28.97,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +115,1SPQB,130,LYS,,55.96,33.76,,,,,,,,,,,,,,,9.195,,,,,,,,,,,,,,,,,,,,,,,,,,120.73,,,, +116,1SPQB,131,LEU,,59.03,40.89,,,,,,,,,,,,,,,8.718,,,,,,,,,,,,,,,,,,,,,,,,,,124.21,,,, +117,1SPQB,135,GLU,,57.19,29.44,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +118,1SPQB,136,ALA,,52.59,18.83,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +119,1SPQB,137,GLY,,46.04,,,,,,,,,,,,,,,,7.844,,,,,,,,,,,,,,,,,,,,,,,,,,106.32,,,, +120,1SPQB,138,ILE,,61.06,37.73,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +121,1SPQB,139,THR,,68.09,69.36,,,,,,,,,,,,,,,7.429,,,,,,,,,,,,,,,,,,,,,,,,,,117.22,,,, +122,1SPQB,140,GLU,,60.13,28.71,,,,,,,,,,,,,,,8.428,,,,,,,,,,,,,,,,,,,,,,,,,,117.68,,,, +123,1SPQB,146,GLN,,58.75,28.8,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +124,1SPQB,147,THR,,68.13,67.11,,,,,,,,,,,,,,,8.072,,,,,,,,,,,,,,,,,,,,,,,,,,117.84,,,, +125,1SPQB,148,LYS,,60.06,31.9,,,,,,,,,,,,,,,7.882,,,,,,,,,,,,,,,,,,,,,,,,,,123.91,,,, +126,1SPQB,149,ALA,,54.87,17.97,,,,,,,,,,,,,,,7.144,,,,,,,,,,,,,,,,,,,,,,,,,,118.36,,,, +127,1SPQB,150,ILE,,65.13,38.2,,,,,,,,,,,,,,,6.991,,,,,,,,,,,,,,,,,,,,,,,,,,116.9,,,, +128,1SPQB,151,ALA,,55.77,18.93,,,,,,,,,,,,,,,9.381,,,,,,,,,,,,,,,,,,,,,,,,,,122.5,,,, +129,1SPQB,152,ASP,,56.56,40.44,,,,,,,,,,,,,,,8.76,,,,,,,,,,,,,,,,,,,,,,,,,,117.22,,,, +130,1SPQB,153,ASN,,53.98,42.54,,,,,,,,,,,,,,,8.164,,,,,,,,,,,,,,,,,,,,,,,,,,117.52,,,, +131,1SPQB,154,VAL,,62.66,33.87,,,,,,,,,,,,,,,7.281,,,,,,,,,,,,,,,,,,,,,,,,,,121.04,,,, +132,1SPQB,155,LYS,,56.45,32.65,,,,,,,,,,,,,,,7.956,,,,,,,,,,,,,,,,,,,,,,,,,,125.29,,,, +133,1SPQB,156,ASP,,52.8,41.37,,,,,,,,,,,,,,,7.403,,,,,,,,,,,,,,,,,,,,,,,,,,119.71,,,, +134,1SPQB,157,TRP,,59.71,28.83,,,,,,,,,,,,,,,8.917,,,,,,,,,,,,,,,,,,,,,,,,,,126.06,,,, +135,1SPQB,158,SER,,62.86,64.37,,,,,,,,,,,,,,,8.647,,,,,,,,,,,,,,,,,,,,,,,,,,118.58,,,, +136,1SPQB,159,LYS,,54.77,31.59,,,,,,,,,,,,,,,8.144,,,,,,,,,,,,,,,,,,,,,,,,,,122.01,,,, +137,1SPQB,160,VAL,,61.57,33.88,,,,,,,,,,,,,,,7.207,,,,,,,,,,,,,,,,,,,,,,,,,,117.66,,,, +138,1SPQB,164,TYR,,56.09,38.17,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +139,1SPQB,165,GLU,,52.23,31.8,,,,,,,,,,,,,,,8.991,,,,,,,,,,,,,,,,,,,,,,,,,,130.91,,,, +140,1SPQB,166,PRO,,61.84,31.22,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +141,1SPQB,167,GLY,,46.71,,,,,,,,,,,,,,,,8.521,,,,,,,,,,,,,,,,,,,,,,,,,,111.67,,,, +142,1SPQB,168,GLY,,45.26,,,,,,,,,,,,,,,,8.253,,,,,,,,,,,,,,,,,,,,,,,,,,108.87,,,, +143,1SPQB,169,ALA,,52.49,18.86,,,,,,,,,,,,,,,8.205,,,,,,,,,,,,,,,,,,,,,,,,,,123.83,,,, +144,1SPQB,170,ILE,,61.99,37.72,,,,,,,,,,,,,,,8.087,,,,,,,,,,,,,,,,,,,,,,,,,,120.2,,,, +145,1SPQB,171,GLY,,45.48,,,,,,,,,,,,,,,,8.46,,,,,,,,,,,,,,,,,,,,,,,,,,112.96,,,, +146,1SPQB,172,THR,,62.41,69.9,,,,,,,,,,,,,,,8.008,,,,,,,,,,,,,,,,,,,,,,,,,,113.25,,,, +147,1SPQB,173,GLY,,45.52,,,,,,,,,,,,,,,,8.428,,,,,,,,,,,,,,,,,,,,,,,,,,111.21,,,, +148,1SPQB,174,GLY,,45.42,,,,,,,,,,,,,,,,8.296,,,,,,,,,,,,,,,,,,,,,,,,,,109.21,,,, +149,1SPQB,175,GLY,,45.26,,,,,,,,,,,,,,,,8.253,,,,,,,,,,,,,,,,,,,,,,,,,,108.87,,,, +150,1SPQB,176,GLY,,45.19,,,,,,,,,,,,,,,,8.118,,,,,,,,,,,,,,,,,,,,,,,,,,109.13,,,, +151,1SPQB,177,THR,,60.79,69.23,,,,,,,,,,,,,,,8.226,,,,,,,,,,,,,,,,,,,,,,,,,,112.94,,,, +152,1SPQB,178,PRO,,65.6,31.43,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +153,1SPQB,179,GLN,,59.66,27.26,,,,,,,,,,,,,,,7.927,,,,,,,,,,,,,,,,,,,,,,,,,,115.66,,,, +154,1SPQB,180,GLN,,58.88,28.08,,,,,,,,,,,,,,,7.771,,,,,,,,,,,,,,,,,,,,,,,,,,120.36,,,, +155,1SPQB,181,ALA,,55.56,18.07,,,,,,,,,,,,,,,7.586,,,,,,,,,,,,,,,,,,,,,,,,,,122.7,,,, +156,1SPQB,182,GLN,,57.86,26.65,,,,,,,,,,,,,,,7.89,,,,,,,,,,,,,,,,,,,,,,,,,,117.39,,,, +157,1SPQB,183,GLU,,59.43,29.42,,,,,,,,,,,,,,,7.827,,,,,,,,,,,,,,,,,,,,,,,,,,116.77,,,, +158,1SPQB,184,VAL,,67.03,31.66,,,,,,,,,,,,,,,7.372,,,,,,,,,,,,,,,,,,,,,,,,,,118.13,,,, +159,1SPQB,185,HIS,,62.05,28.4,,,,,,,,,,,,,,,9.057,,,,,,,,,,,,,,,,,,,,,,,,,,121.0,,,, +160,1SPQB,186,GLU,,60.03,29.04,,,,,,,,,,,,,,,8.912,,,,,,,,,,,,,,,,,,,,,,,,,,118.7,,,, +161,1SPQB,187,LYS,,59.59,32.15,,,,,,,,,,,,,,,7.616,,,,,,,,,,,,,,,,,,,,,,,,,,121.59,,,, +162,1SPQB,188,LEU,,58.05,42.26,,,,,,,,,,,,,,,8.931,,,,,,,,,,,,,,,,,,,,,,,,,,123.19,,,, +163,1SPQB,189,ARG,,61.05,28.13,,,,,,,,,,,,,,,8.572,,,,,,,,,,,,,,,,,,,,,,,,,,122.11,,,, +164,1SPQB,190,GLY,,46.91,,,,,,,,,,,,,,,,8.232,,,,,,,,,,,,,,,,,,,,,,,,,,105.71,,,, +165,1SPQB,191,TRP,,62.7,32.59,,,,,,,,,,,,,,,8.333,,,,,,,,,,,,,,,,,,,,,,,,,,126.82,,,, +166,1SPQB,192,LEU,,58.37,41.75,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +167,1SPQB,193,LYS,,59.47,31.93,,,,,,,,,,,,,,,7.997,,,,,,,,,,,,,,,,,,,,,,,,,,120.64,,,, +168,1SPQB,194,SER,,60.05,64.1,,,,,,,,,,,,,,,7.506,,,,,,,,,,,,,,,,,,,,,,,,,,109.96,,,, +169,1SPQB,195,HIS,,57.07,27.7,,,,,,,,,,,,,,,7.909,,,,,,,,,,,,,,,,,,,,,,,,,,115.25,,,, +170,1SPQB,196,VAL,,64.91,31.82,,,,,,,,,,,,,,,7.698,,,,,,,,,,,,,,,,,,,,,,,,,,121.37,,,, +171,1SPQB,197,SER,,58.27,64.73,,,,,,,,,,,,,,,7.58,,,,,,,,,,,,,,,,,,,,,,,,,,112.01,,,, +172,1SPQB,198,ASP,,57.94,41.42,,,,,,,,,,,,,,,8.958,,,,,,,,,,,,,,,,,,,,,,,,,,122.13,,,, +173,1SPQB,199,ALA,,55.36,17.68,,,,,,,,,,,,,,,8.291,,,,,,,,,,,,,,,,,,,,,,,,,,120.98,,,, +174,1SPQB,200,VAL,,66.38,30.93,,,,,,,,,,,,,,,7.793,,,,,,,,,,,,,,,,,,,,,,,,,,120.39,,,, +175,1SPQB,201,ALA,,55.78,18.11,,,,,,,,,,,,,,,7.909,,,,,,,,,,,,,,,,,,,,,,,,,,125.47,,,, +176,1SPQB,202,GLN,,57.46,28.34,,,,,,,,,,,,,,,8.026,,,,,,,,,,,,,,,,,,,,,,,,,,110.71,,,, +177,1SPQB,203,SER,,59.34,65.36,,,,,,,,,,,,,,,7.689,,,,,,,,,,,,,,,,,,,,,,,,,,111.8,,,, +178,1SPQB,204,THR,,64.47,69.49,,,,,,,,,,,,,,,7.328,,,,,,,,,,,,,,,,,,,,,,,,,,121.62,,,, +179,1SPQB,205,ARG,,58.34,28.08,,,,,,,,,,,,,,,9.312,,,,,,,,,,,,,,,,,,,,,,,,,,128.33,,,, +180,1SPQB,208,TYR,,58.84,39.68,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +181,1SPQB,209,GLY,,45.28,,,,,,,,,,,,,,,,9.532,,,,,,,,,,,,,,,,,,,,,,,,,,117.54,,,, +182,1SPQB,210,GLY,,45.04,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, 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+216,1SPQB,245,ASN,,52.96,37.97,,,,,,,,,,,,,,,7.242,,,,,,,,,,,,,,,,,,,,,,,,,,116.53,,,, +217,1SPQB,246,ALA,,55.76,20.59,,,,,,,,,,,,,,,7.379,,,,,,,,,,,,,,,,,,,,,,,,,,121.38,,,, +218,1SPQB,247,LYS,,55.84,30.75,,,,,,,,,,,,,,,8.511,,,,,,,,,,,,,,,,,,,,,,,,,,115.3,,,, +219,1SPQB,248,HIS,,57.08,30.59,,,,,,,,,,,,,,,7.7,,,,,,,,,,,,,,,,,,,,,,,,,,124.72,,,, diff --git a/train_model/test_targets/1T85A.csv b/train_model/test_targets/1T85A.csv index a48f4bc..291c970 100644 --- a/train_model/test_targets/1T85A.csv +++ b/train_model/test_targets/1T85A.csv @@ -1,407 +1,341 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1T85A,ALA,9,8.1,,,52.52,18.52,123.81 -1T85A,ASN,10,8.32,,,53.32,38.32,117.31 -1T85A,LEU,11,7.74,,,53.62,41.12,121.51 -1T85A,ALA,12,8.7,,,,, -1T85A,PRO,13,,,,,, -1T85A,LEU,14,,,,,, -1T85A,PRO,15,,,,,, -1T85A,PRO,16,,,,64.62,32.22, -1T85A,HIS,17,7.64,,,56.42,30.62,111.11 -1T85A,VAL,18,6.84,,,60.52,31.72, -1T85A,PRO,19,,,,64.62,32.22, -1T85A,GLU,20,8.62,,,59.72,28.92,121.81 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-1T85A,CYS,136,,,,,, -1T85A,SER,137,,,,61.62,, -1T85A,LEU,138,8.92,,,,, -1T85A,ILE,139,,,,,, -1T85A,GLU,140,7.68,,,,, -1T85A,SER,141,,,,61.62,, -1T85A,LEU,142,7.34,,,56.82,,119.61 -1T85A,ARG,143,8.88,,,57.42,, -1T85A,PRO,144,,,,65.02,31.22, -1T85A,GLN,145,8.33,,,57.92,,113.41 -1T85A,GLY,146,6.46,,,44.52,,101.01 -1T85A,GLN,147,5.85,,,54.22,,110.81 -1T85A,CYS,148,8.24,,,56.92,30.92,110.21 -1T85A,ASN,149,9.1,,,52.02,37.32,119.41 -1T85A,PHE,150,9.31,,,63.42,40.22,123.51 -1T85A,THR,151,7.19,,,64.92,67.02,108.71 -1T85A,GLU,152,6.2,,,57.82,, -1T85A,ASP,153,6.96,,,53.32,, -1T85A,TYR,154,6.57,,,55.52,39.82,118.51 -1T85A,ALA,155,8.34,,,,, -1T85A,GLU,156,,,,,, -1T85A,PRO,157,,,,,, -1T85A,PHE,158,,,,,, -1T85A,PRO,159,,,,64.62,30.72, -1T85A,ILE,160,7.38,,,66.92,,115.51 -1T85A,ARG,161,7.51,,,60.12,,117.01 -1T85A,ILE,162,8.27,,,57.62,,120.91 -1T85A,PHE,163,7.08,,,63.02,41.52,115.51 -1T85A,MET,164,7.85,,,57.92,28.22,125.61 -1T85A,LEU,165,7.28,,,,, -1T85A,LEU,166,8.92,,,,, -1T85A,ALA,167,,,,52.62,, 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+318,1T85A,388,ILE,,57.8,33.7,,,,,,,,,,,,,,,8.61,,,,,,,,,,,,,,,,,,,,,,,,,,126.7,,,, +319,1T85A,389,GLN,,53.0,29.6,,,,,,,,,,,,,,,9.52,,,,,,,,,,,,,,,,,,,,,,,,,,129.4,,,, +320,1T85A,390,HIS,,51.6,,,,,,,,,,,,,,,,8.98,,,,,,,,,,,,,,,,,,,,,,,,,,125.2,,,, +321,1T85A,391,LYS,,53.6,,,,,,,,,,,,,,,,8.85,,,,,,,,,,,,,,,,,,,,,,,,,,119.3,,,, +322,1T85A,392,SER,,54.0,64.5,,,,,,,,,,,,,,,8.79,,,,,,,,,,,,,,,,,,,,,,,,,,117.1,,,, +323,1T85A,393,GLY,,44.6,,,,,,,,,,,,,,,,6.95,,,,,,,,,,,,,,,,,,,,,,,,,,110.1,,,, +324,1T85A,394,ILE,,61.0,,,,,,,,,,,,,,,,8.25,,,,,,,,,,,,,,,,,,,,,,,,,,124.9,,,, +325,1T85A,395,VAL,,59.9,35.3,,,,,,,,,,,,,,,6.11,,,,,,,,,,,,,,,,,,,,,,,,,,112.5,,,, +326,1T85A,396,SER,,60.2,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +327,1T85A,397,GLY,,43.7,,,,,,,,,,,,,,,,8.71,,,,,,,,,,,,,,,,,,,,,,,,,,102.4,,,, +328,1T85A,398,VAL,,59.9,32.2,,,,,,,,,,,,,,,8.09,,,,,,,,,,,,,,,,,,,,,,,,,,119.6,,,, +329,1T85A,399,GLN,,58.0,27.8,,,,,,,,,,,,,,,8.78,,,,,,,,,,,,,,,,,,,,,,,,,,125.2,,,, +330,1T85A,400,ALA,,50.8,19.9,,,,,,,,,,,,,,,7.23,,,,,,,,,,,,,,,,,,,,,,,,,,117.5,,,, +331,1T85A,401,LEU,,51.1,42.2,,,,,,,,,,,,,,,8.67,,,,,,,,,,,,,,,,,,,,,,,,,,120.2,,,, +332,1T85A,403,LEU,,,,,,,,,,,,,,,,,,8.92,,,,,,,,,,,,,,,,,,,,,,,,,,125.9,,,, +333,1T85A,407,PRO,,63.8,30.8,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +334,1T85A,408,ALA,,53.1,17.0,,,,,,,,,,,,,,,8.63,,,,,,,,,,,,,,,,,,,,,,,,,,121.7,,,, +335,1T85A,409,THR,,60.5,69.1,,,,,,,,,,,,,,,8.13,,,,,,,,,,,,,,,,,,,,,,,,,,108.3,,,, +336,1T85A,410,THR,,59.5,69.9,,,,,,,,,,,,,,,7.29,,,,,,,,,,,,,,,,,,,,,,,,,,113.0,,,, +337,1T85A,411,LYS,,53.9,33.1,,,,,,,,,,,,,,,8.95,,,,,,,,,,,,,,,,,,,,,,,,,,121.1,,,, +338,1T85A,412,ALA,,50.2,17.4,,,,,,,,,,,,,,,8.06,,,,,,,,,,,,,,,,,,,,,,,,,,125.5,,,, +339,1T85A,413,VAL,,62.9,32.0,,,,,,,,,,,,,,,7.98,,,,,,,,,,,,,,,,,,,,,,,,,,127.3,,,, diff --git a/train_model/test_targets/1TCF_.csv b/train_model/test_targets/1TCF_.csv index 2f9e86f..448300f 100644 --- a/train_model/test_targets/1TCF_.csv +++ b/train_model/test_targets/1TCF_.csv @@ -1,157 +1,38 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1TCF,ASP,2,,,,,, -1TCF,GLN,3,7.81,4.16,,,, -1TCF,GLN,4,7.81,4.16,,,, -1TCF,ALA,5,,,,,, -1TCF,GLU,6,,,,,, -1TCF,ALA,7,,,,,, -1TCF,ARG,8,7.94,4.75,,,, -1TCF,SER,9,7.93,4.23,,,, -1TCF,TYR,10,,,,,, -1TCF,LEU,11,,,,,, -1TCF,SER,12,7.93,4.23,,,, -1TCF,GLU,13,,,,,, -1TCF,GLU,14,,,,,, -1TCF,MET,15,,,,,, -1TCF,ILE,16,,,,,, -1TCF,ALA,17,,,,,, -1TCF,GLU,18,,,,,, -1TCF,PHE,19,,,,,, -1TCF,LYS,20,,,,,, -1TCF,ALA,21,,,,,, -1TCF,ALA,22,,,,,, -1TCF,PHE,23,,,,,, -1TCF,ASP,24,,,,,, -1TCF,MET,25,,,,,, -1TCF,PHE,26,,,,,, -1TCF,ASP,27,,,,,, -1TCF,ALA,28,,,,,, -1TCF,ASP,29,,,,,, -1TCF,GLY,30,,,,,, -1TCF,GLY,31,,,,,, -1TCF,GLY,32,,,,,, -1TCF,ASP,33,,,,,, -1TCF,ILE,34,,,,,, -1TCF,SER,35,7.93,4.23,,,, -1TCF,VAL,36,,,,,, -1TCF,LYS,37,,,,,, -1TCF,GLU,38,,,,,, -1TCF,LEU,39,,,,,, -1TCF,GLY,40,,,,,, -1TCF,THR,41,8.31,4.47,,,, -1TCF,VAL,42,,,,,, -1TCF,MET,43,,,,,, -1TCF,ARG,44,7.94,4.75,,,, -1TCF,MET,45,,,,,, -1TCF,LEU,46,,,,,, -1TCF,GLY,47,,,,,, -1TCF,GLN,48,7.81,4.16,,,, -1TCF,THR,49,8.31,4.47,,,, -1TCF,PRO,50,,,,,, -1TCF,THR,51,8.31,4.47,,,, -1TCF,LYS,52,,,,,, -1TCF,GLU,53,,,,,, -1TCF,GLU,54,,,,,, -1TCF,LEU,55,,,,,, -1TCF,ASP,56,,,,,, -1TCF,ALA,57,,,,,, -1TCF,ILE,58,,,,,, -1TCF,ILE,59,,,,,, -1TCF,GLU,60,,,,,, -1TCF,GLU,61,,,,,, -1TCF,VAL,62,,,,,, -1TCF,ASP,63,,,,,, -1TCF,GLU,64,,,,,, -1TCF,ASP,65,,,,,, -1TCF,GLY,66,,,,,, -1TCF,SER,67,7.93,4.23,,,, -1TCF,GLY,68,,,,,, -1TCF,THR,69,8.31,4.47,,,, -1TCF,ILE,70,,,,,, -1TCF,ASP,71,8.86,4.98,,,, -1TCF,PHE,72,,,,,, -1TCF,GLU,73,,,,,, -1TCF,GLU,74,,,,,, -1TCF,PHE,75,8.83,4.04,,,, -1TCF,LEU,76,,,,,, -1TCF,VAL,77,,,,,, -1TCF,MET,78,,,,,, -1TCF,MET,79,,,,,, -1TCF,VAL,80,,,,,, -1TCF,ARG,81,7.94,4.75,,,, -1TCF,GLN,82,7.81,4.16,,,, -1TCF,MET,83,,,,,, -1TCF,LYS,84,,,,,, -1TCF,GLU,85,,,,,, -1TCF,ASP,86,,,,,, -1TCF,ALA,87,,,,,, -1TCF,LYS,88,,,,,, -1TCF,GLY,89,,,,,, -1TCF,LYS,90,,,,,, -1TCF,SER,91,7.93,4.23,,,, -1TCF,GLU,92,,,,,, -1TCF,GLU,93,,,,,, -1TCF,GLU,94,,,,,, -1TCF,LEU,95,,,,,, -1TCF,ALA,96,,,,,, -1TCF,GLU,97,,,,,, -1TCF,LEU,98,,,,,, -1TCF,PHE,99,,,,,, -1TCF,ARG,100,7.94,4.75,,,, -1TCF,ILE,101,,,,,, -1TCF,PHE,102,,,,,, -1TCF,ASP,103,,,,,, -1TCF,ARG,104,7.94,4.75,,,, -1TCF,ASN,105,,,,,, -1TCF,ALA,106,,,,,, -1TCF,ASP,107,,,,,, -1TCF,GLY,108,,,,,, -1TCF,TYR,109,,,,,, -1TCF,ILE,110,,,,,, -1TCF,ASP,111,,,,,, -1TCF,ALA,112,,,,,, -1TCF,GLU,113,,,,,, -1TCF,GLU,114,,,,,, -1TCF,LEU,115,,,,,, -1TCF,ALA,116,,,,,, -1TCF,GLU,117,,,,,, -1TCF,ILE,118,,,,,, -1TCF,PHE,119,,,,,, -1TCF,ARG,120,7.94,4.75,,,, -1TCF,ALA,121,,,,,, -1TCF,SER,122,7.93,4.23,,,, -1TCF,GLY,123,8.5,,,,, -1TCF,GLU,124,8.15,4.26,,,, -1TCF,HIS,125,8.44,4.78,,,, -1TCF,VAL,126,8.23,4.26,,,, -1TCF,THR,127,8.31,4.47,,,, -1TCF,ASP,128,8.53,4.48,,,, -1TCF,GLU,129,8.5,4.14,,,, -1TCF,GLU,130,8.11,4.15,,,, -1TCF,ILE,131,8.0,3.82,,,, -1TCF,GLU,132,8.29,4.0,,,, -1TCF,SER,133,7.93,4.23,,,, -1TCF,LEU,134,7.91,4.16,,,, -1TCF,MET,135,8.12,4.1,,,, -1TCF,LYS,136,7.85,4.11,,,, -1TCF,ASP,137,7.93,4.56,,,, -1TCF,GLY,138,8.16,,,,, -1TCF,ASP,139,7.74,4.71,,,, -1TCF,LYS,140,7.86,4.15,,,, -1TCF,ASN,141,7.94,4.8,,,, -1TCF,ASN,142,7.75,4.43,,,, -1TCF,ASP,143,8.38,4.71,,,, -1TCF,GLY,144,10.05,,,,, -1TCF,ARG,145,7.94,4.75,,,, -1TCF,ILE,146,9.02,4.98,,,, -1TCF,ASP,147,8.86,4.98,,,, -1TCF,PHE,148,8.63,3.73,,,, -1TCF,ASP,149,7.99,4.19,,,, -1TCF,GLU,150,8.45,3.96,,,, -1TCF,PHE,151,8.83,4.04,,,, -1TCF,LEU,152,8.22,3.57,,,, -1TCF,LYS,153,7.51,4.0,,,, -1TCF,MET,154,7.82,4.11,,,, -1TCF,MET,155,7.62,4.11,,,, -1TCF,GLU,156,7.62,4.29,,,, -1TCF,GLY,157,8.254999999999999,,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1TCF_,3,GLY,,,,,,,,,,,,,,,,,,8.5,3.99,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +1,1TCF_,4,GLU,,,,,,,,,,,,,,,,,,8.15,4.26,,1.87,1.94,,,,,,,,,,,,,,,,2.17,2.17,,,,,,,,, +2,1TCF_,5,HIS,,,,,,,,,,,,,,,,,,8.44,4.78,,3.25,3.13,,7.25,,,,,8.46,,,,,,,,,,,,,,,,,,, +3,1TCF_,6,VAL,,,,,,,,,,,,,,,,,,8.23,4.26,2.06,,,,,,,,,,,,,,,0.92,,,0.92,,,,,,,,,, +4,1TCF_,7,THR,,,,,,,,,,,,,,,,,,8.31,4.47,4.47,,,,,,,,,,,,,,,,,,1.25,,,,,,,,,, +5,1TCF_,8,ASP,,,,,,,,,,,,,,,,,,8.53,4.48,,2.67,2.74,,,,,,,,,,,,,,,,,,,,,,,,,, +6,1TCF_,9,GLU,,,,,,,,,,,,,,,,,,8.5,4.14,,2.02,2.02,,,,,,,,,,,,,,,,2.33,2.33,,,,,,,,, +7,1TCF_,10,GLU,,,,,,,,,,,,,,,,,,8.11,4.15,,2.02,2.02,,,,,,,,,,,,,,,,2.23,2.32,,,,,,,,, +8,1TCF_,11,ILE,,,,,,,,,,,,,,,,,,8.0,3.82,2.0,,,0.79,,,,,,,,,,,,,1.2,1.57,0.91,,,,,,,,,, +9,1TCF_,12,GLU,,,,,,,,,,,,,,,,,,8.29,4.0,,2.09,2.09,,,,,,,,,,,,,,,,2.23,2.35,,,,,,,,, +10,1TCF_,13,SER,,,,,,,,,,,,,,,,,,7.93,4.23,,3.95,4.0,,,,,,,,,,,,,,,,,,,,,,,,,, +11,1TCF_,14,LEU,,,,,,,,,,,,,,,,,,7.91,4.16,,1.66,1.87,0.9,0.9,,,,,,,,,,1.78,,,,,,,,,,,,,, +12,1TCF_,15,MET,,,,,,,,,,,,,,,,,,8.12,4.1,,2.08,2.08,,,,,,1.99,,,,,,,,,,2.46,2.6,,,,,,,,, +13,1TCF_,16,LYS,,,,,,,,,,,,,,,,,,7.85,4.11,,1.89,1.89,,1.69,,,1.69,,,2.99,2.99,,,,,,,1.5,1.58,,,,,,,,, +14,1TCF_,17,ASP,,,,,,,,,,,,,,,,,,7.93,4.56,,2.67,2.67,,,,,,,,,,,,,,,,,,,,,,,,,, +15,1TCF_,18,GLY,,,,,,,,,,,,,,,,,,8.16,3.945,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +16,1TCF_,19,ASP,,,,,,,,,,,,,,,,,,7.74,4.71,,2.43,3.02,,,,,,,,,,,,,,,,,,,,,,,,,, +17,1TCF_,20,LYS,,,,,,,,,,,,,,,,,,7.86,4.15,,1.9,1.94,,1.69,,,1.69,,,3.03,3.03,,,,,,,1.51,1.59,,,,,,,,, +18,1TCF_,21,ASN,,,,,,,,,,,,,,,,,,7.94,4.8,,3.27,2.84,,,6.7,7.82,,,,,,,,,,,,,,,,,,,,,, +19,1TCF_,22,ASN,,,,,,,,,,,,,,,,,,7.75,4.43,,2.65,3.05,,,6.71,7.48,,,,,,,,,,,,,,,,,,,,,, +20,1TCF_,23,ASP,,,,,,,,,,,,,,,,,,8.38,4.71,,3.06,2.4,,,,,,,,,,,,,,,,,,,,,,,,,, +21,1TCF_,24,GLY,,,,,,,,,,,,,,,,,,10.05,3.8149999999999995,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +22,1TCF_,25,ARG,,,,,,,,,,,,,,,,,,7.94,4.75,,1.67,1.67,,3.1,,,3.1,,,,,,,,,,,1.41,1.48,,,,,,,,, +23,1TCF_,26,ILE,,,,,,,,,,,,,,,,,,9.02,4.98,2.05,,,0.81,,,,,,,,,,,,,1.23,1.42,1.05,,,,,,,,,, +24,1TCF_,27,ASP,,,,,,,,,,,,,,,,,,8.86,4.98,,3.22,2.66,,,,,,,,,,,,,,,,,,,,,,,,,, +25,1TCF_,28,PHE,,,,,,,,,,,,,,,,,,8.63,3.73,,2.98,2.91,6.94,6.94,,,,,7.28,7.28,,,,,,,,,,,7.35,,,,,,, +26,1TCF_,29,ASP,,,,,,,,,,,,,,,,,,7.99,4.19,,2.64,2.71,,,,,,,,,,,,,,,,,,,,,,,,,, +27,1TCF_,30,GLU,,,,,,,,,,,,,,,,,,8.45,3.96,,2.5,2.22,,,,,,,,,,,,,,,,2.28,2.85,,,,,,,,, +28,1TCF_,31,PHE,,,,,,,,,,,,,,,,,,8.83,4.04,,2.99,3.09,6.85,6.85,,,,,7.18,7.18,,,,,,,,,,,7.19,,,,,,, +29,1TCF_,32,LEU,,,,,,,,,,,,,,,,,,8.22,3.57,,1.6,1.6,0.63,0.72,,,,,,,,,,1.3,,,,,,,,,,,,,, +30,1TCF_,33,LYS,,,,,,,,,,,,,,,,,,7.51,4.0,,1.85,1.85,,1.64,,,1.64,,,2.95,2.95,,,,,,,1.46,1.54,,,,,,,,, +31,1TCF_,34,MET,,,,,,,,,,,,,,,,,,7.82,4.11,,2.04,2.15,,,,,,1.96,,,,,,,,,,2.47,2.55,,,,,,,,, +32,1TCF_,35,MET,,,,,,,,,,,,,,,,,,7.62,4.11,,2.05,2.05,,,,,,1.86,,,,,,,,,,2.25,2.39,,,,,,,,, +33,1TCF_,36,GLU,,,,,,,,,,,,,,,,,,7.62,4.29,,1.87,1.76,,,,,,,,,,,,,,,,2.0,2.0,,,,,,,,, +34,1TCF_,37,GLY,,,,,,,,,,,,,,,,,,8.01,3.975,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +35,1TCF_,38,VAL,,,,,,,,,,,,,,,,,,7.62,4.15,2.15,,,,,,,,,,,,,,,0.92,,,0.92,,,,,,,,,, +36,1TCF_,39,GLN,,,,,,,,,,,,,,,,,,7.81,4.16,,1.93,1.93,,,,,,,,,,6.85,7.4,,,,,2.29,2.29,,,,,,,,, diff --git a/train_model/test_targets/1THQA.csv b/train_model/test_targets/1THQA.csv index 05a7e1a..d722651 100644 --- a/train_model/test_targets/1THQA.csv +++ b/train_model/test_targets/1THQA.csv @@ -1,148 +1,125 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1THQA,THR,7,8.03,,,67.01,68.6,116.77 -1THQA,THR,8,7.78,,,67.02,68.34,119.88 -1THQA,PHE,9,8.1,,,61.09,39.04,122.08 -1THQA,ARG,10,8.18,,,60.26,29.72,118.25 -1THQA,GLU,11,8.28,,,59.06,28.56,118.92 -1THQA,ASN,12,8.25,,,55.67,37.79,119.91 -1THQA,ILE,13,7.84,,,66.33,37.5,124.87 -1THQA,ALA,14,8.2,,,55.94,17.98,123.07 -1THQA,GLN,15,8.43,,,58.8,28.24,115.72 -1THQA,THR,16,7.27,,,67.35,68.04,116.44 -1THQA,TRP,17,7.21,,,58.7,30.4,117.71 -1THQA,GLN,18,8.23,,,58.09,29.33,112.55 -1THQA,GLN,19,7.74,,,53.06,29.11, -1THQA,PRO,20,,,,63.79,31.58, -1THQA,GLU,21,8.24,,,56.33,32.96,118.69 -1THQA,HIS,22,8.01,,,54.08,32.76,114.51 -1THQA,TYR,23,8.32,,,55.88,40.4,119.62 -1THQA,ASP,24,8.81,,,55.94,40.3,120.49 -1THQA,LEU,25,9.08,,,53.74,46.0,122.1 -1THQA,TYR,26,8.62,,,57.48,40.38,125.31 -1THQA,ILE,27,9.09,,,57.33,, -1THQA,PRO,28,,,,,, -1THQA,ALA,29,,,,,, -1THQA,ILE,30,,,,,, -1THQA,THR,31,,,,,, -1THQA,TRP,32,,,,,, -1THQA,HIS,33,,,,,, -1THQA,ALA,34,,,,,, -1THQA,ARG,35,,,,,, -1THQA,PHE,36,7.98,,,57.93,38.62,120.71 -1THQA,ALA,37,7.75,,,52.36,19.42,124.48 -1THQA,GLU,48,8.17,,,,, -1THQA,ARG,49,,,,,, -1THQA,PRO,50,,,,,, -1THQA,TRP,51,,,,,, -1THQA,GLY,52,,,,,, -1THQA,GLY,53,8.04,,,45.32,,103.96 -1THQA,GLY,54,8.41,,,46.87,,105.58 -1THQA,PHE,55,8.81,,,55.87,,119.01 -1THQA,GLY,56,8.93,,,47.12,,107.7 -1THQA,LEU,57,8.93,,,53.47,45.59,118.05 -1THQA,SER,58,8.66,,,57.91,66.01,114.52 -1THQA,ARG,59,8.73,,,55.17,32.58,116.71 -1THQA,TRP,60,8.26,,,54.84,30.1,121.02 -1THQA,ASP,61,9.28,,,52.73,41.86,123.49 -1THQA,GLU,62,9.0,,,59.2,28.63,118.7 -1THQA,LYS,63,8.02,,,56.67,,119.5 -1THQA,GLY,64,8.26,,,44.93,,108.43 -1THQA,ASN,65,8.36,,,52.71,38.42,120.85 -1THQA,TRP,66,7.59,,,58.97,30.61,123.24 -1THQA,HIS,67,7.22,,,54.13,,122.89 -1THQA,GLY,68,8.22,,,44.26,,107.6 -1THQA,LEU,69,8.82,,,53.3,45.49,122.5 -1THQA,TYR,70,8.53,,,56.14,41.71,119.63 -1THQA,ALA,71,8.62,,,51.26,21.12,120.31 -1THQA,MET,72,9.11,,,54.0,38.43,118.74 -1THQA,ALA,73,8.41,,,51.8,22.67,120.05 -1THQA,PHE,74,7.84,,,,, -1THQA,LYS,75,,,,,, -1THQA,ASP,76,,,,,, -1THQA,SER,77,8.44,,,61.01,62.6,114.14 -1THQA,TRP,78,8.38,,,57.19,28.16,123.72 -1THQA,ASN,79,8.34,,,54.61,37.66,116.13 -1THQA,LYS,80,8.12,,,54.22,,120.09 -1THQA,TRP,81,8.69,,,,, -1THQA,GLU,82,,,,,, -1THQA,PRO,83,,,,60.78,33.29, -1THQA,ILE,84,9.21,,,60.63,41.57,122.22 -1THQA,ALA,85,8.29,,,50.36,,128.06 -1THQA,GLY,86,7.73,,,46.66,,107.04 -1THQA,TYR,87,8.74,,,54.55,,118.06 -1THQA,GLY,88,9.45,,,43.96,,120.46 -1THQA,TRP,89,8.12,,,55.16,31.58,122.27 -1THQA,GLU,90,7.71,,,55.35,34.26,121.26 -1THQA,SER,91,7.46,,,57.74,62.74,122.13 -1THQA,THR,92,8.0,,,62.4,70.57,123.65 -1THQA,TRP,93,9.99,,,58.2,33.09,128.88 -1THQA,ARG,94,8.81,,,53.54,30.05, -1THQA,PRO,95,,,,63.94,32.69, -1THQA,LEU,96,8.65,,,53.26,42.23,120.07 -1THQA,ALA,97,8.51,,,54.61,18.17,122.48 -1THQA,ASP,98,7.05,,,53.27,40.27,114.32 -1THQA,GLU,99,8.6,,,57.7,29.02,127.91 -1THQA,ASN,100,8.57,,,54.75,37.77,116.57 -1THQA,PHE,101,7.3,,,58.06,39.02,121.15 -1THQA,HIS,102,7.78,,,52.42,30.41,122.54 -1THQA,LEU,103,8.69,,,54.35,,122.31 -1THQA,GLY,104,8.88,,,45.6,,111.37 -1THQA,LEU,105,8.3,,,54.22,,119.47 -1THQA,GLY,106,9.49,,,47.17,,113.66 -1THQA,PHE,107,9.17,,,56.33,42.41,121.7 -1THQA,THR,108,9.54,,,57.97,71.23,113.14 -1THQA,ALA,109,8.6,,,49.91,,131.24 -1THQA,GLY,110,8.97,,,45.82,,108.91 -1THQA,VAL,111,9.1,,,59.49,35.29,115.46 -1THQA,THR,112,8.49,,,58.48,71.48,117.08 -1THQA,ALA,113,7.71,,,,,124.79 -1THQA,ARG,114,8.33,,,,, -1THQA,ASP,115,,,,,, -1THQA,ASN,116,8.46,,,,, -1THQA,TRP,117,,,,,, -1THQA,ASN,118,,,,,, -1THQA,TYR,119,,,,,, -1THQA,ILE,120,,,,,, -1THQA,PRO,121,,,,,, -1THQA,LEU,122,,,,,, -1THQA,PRO,123,,,,,, -1THQA,VAL,124,,,,,, -1THQA,LEU,125,,,,,, -1THQA,LEU,126,,,,,, -1THQA,PRO,127,,,,62.44,32.72, -1THQA,LEU,128,8.01,,,54.06,47.55,122.68 -1THQA,ALA,129,8.24,,,51.56,23.3,122.6 -1THQA,SER,130,8.76,,,58.02,65.79,112.91 -1THQA,VAL,131,8.68,,,59.9,,115.54 -1THQA,GLY,132,8.88,,,46.0,,111.37 -1THQA,TYR,133,8.39,,,57.06,,119.5 -1THQA,GLY,134,8.77,,,44.65,, -1THQA,PRO,135,,,,64.15,33.08, -1THQA,VAL,136,7.65,,,62.23,33.09,123.76 -1THQA,THR,137,8.08,,,62.28,71.33,122.87 -1THQA,PHE,138,9.15,,,57.12,39.82,130.25 -1THQA,GLN,139,8.28,,,53.58,33.36,130.41 -1THQA,MET,140,8.6,,,54.03,37.55,119.87 -1THQA,THR,141,8.42,,,59.86,70.8,112.74 -1THQA,TYR,142,7.74,,,55.94,43.04,124.22 -1THQA,ILE,143,8.14,,,,, -1THQA,PRO,144,,,,,, -1THQA,GLY,145,,,,,, -1THQA,THR,146,,,,,, -1THQA,TYR,147,,,,,, -1THQA,ASN,148,,,,,, -1THQA,ASN,149,,,,,, -1THQA,GLY,150,,,,,, -1THQA,ASN,151,,,,,, -1THQA,VAL,152,,,,,, -1THQA,TYR,153,,,,,, -1THQA,PHE,154,,,,,, -1THQA,ALA,155,,,,,, -1THQA,TRP,156,8.77,,,55.89,31.76,120.69 -1THQA,MET,157,8.82,,,55.93,31.89,116.88 -1THQA,ARG,158,9.32,,,53.92,33.26,126.47 -1THQA,PHE,159,9.34,,,56.08,41.4,128.24 -1THQA,GLN,160,8.52,,,55.76,31.96,126.72 -1THQA,PHE,161,9.06,,,,, -1THQA,LEU,162,,,,,, -1THQA,GLU,163,,,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1THQA,2,ASN,,52.021,38.482,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +1,1THQA,3,ALA,,54.956,17.903,,,,,,,,,,,,,,,8.874,,,,,,,,,,,,,,,,,,,,,,,,,,125.845,,,, +2,1THQA,4,ASP,,56.884,39.736,,,,,,,,,,,,,,,8.241,,,,,,,,,,,,,,,,,,,,,,,,,,117.487,,,, +3,1THQA,5,GLU,,58.305,28.74,,,,,,,,,,,,,,,7.89,,,,,,,,,,,,,,,,,,,,,,,,,,120.872,,,, +4,1THQA,6,TRP,,60.441,28.452,,,,,,,,,,,,,,,7.826,,,,,,,,,,,,,,,,,,,,,,,,,,122.222,,,, +5,1THQA,7,MET,,58.7,31.515,,,,,,,,,,,,,,,8.334,,,,,,,,,,,,,,,,,,,,,,,,,,118.993,,,, +6,1THQA,8,THR,,66.508,68.102,,,,,,,,,,,,,,,8.033,,,,,,,,,,,,,,,,,,,,,,,,,,116.875,,,, +7,1THQA,9,THR,,66.521,67.844,,,,,,,,,,,,,,,7.781,,,,,,,,,,,,,,,,,,,,,,,,,,119.988,,,, +8,1THQA,10,PHE,,60.591,38.54,,,,,,,,,,,,,,,8.1,,,,,,,,,,,,,,,,,,,,,,,,,,122.188,,,, +9,1THQA,11,ARG,,59.762,29.219,,,,,,,,,,,,,,,8.177,,,,,,,,,,,,,,,,,,,,,,,,,,118.356,,,, +10,1THQA,12,GLU,,58.564,28.055,,,,,,,,,,,,,,,8.283,,,,,,,,,,,,,,,,,,,,,,,,,,119.028,,,, +11,1THQA,13,ASN,,55.171,37.286,,,,,,,,,,,,,,,8.254,,,,,,,,,,,,,,,,,,,,,,,,,,120.009,,,, +12,1THQA,14,ILE,,65.829,37.0,,,,,,,,,,,,,,,7.838,,,,,,,,,,,,,,,,,,,,,,,,,,124.971,,,, +13,1THQA,15,ALA,,55.439,17.479,,,,,,,,,,,,,,,8.201,,,,,,,,,,,,,,,,,,,,,,,,,,123.172,,,, +14,1THQA,16,GLN,,58.298,27.744,,,,,,,,,,,,,,,8.425,,,,,,,,,,,,,,,,,,,,,,,,,,115.822,,,, +15,1THQA,17,THR,,66.849,67.536,,,,,,,,,,,,,,,7.271,,,,,,,,,,,,,,,,,,,,,,,,,,116.541,,,, +16,1THQA,18,TRP,,58.201,29.903,,,,,,,,,,,,,,,7.209,,,,,,,,,,,,,,,,,,,,,,,,,,117.814,,,, +17,1THQA,19,GLN,,57.587,28.832,,,,,,,,,,,,,,,8.226,,,,,,,,,,,,,,,,,,,,,,,,,,112.658,,,, +18,1THQA,20,GLN,,52.562,28.608,,,,,,,,,,,,,,,7.74,,,,,,,,,,,,,,,,,,,,,,,,,,116.844,,,, +19,1THQA,21,PRO,,63.286,31.078,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +20,1THQA,22,GLU,,55.825,32.456,,,,,,,,,,,,,,,8.236,,,,,,,,,,,,,,,,,,,,,,,,,,118.798,,,, +21,1THQA,23,HIS,,53.584,32.259,,,,,,,,,,,,,,,8.007,,,,,,,,,,,,,,,,,,,,,,,,,,114.613,,,, +22,1THQA,24,TYR,,55.379,39.896,,,,,,,,,,,,,,,8.325,,,,,,,,,,,,,,,,,,,,,,,,,,119.725,,,, +23,1THQA,25,ASP,,55.437,39.802,,,,,,,,,,,,,,,8.811,,,,,,,,,,,,,,,,,,,,,,,,,,120.594,,,, +24,1THQA,26,LEU,,53.237,45.495,,,,,,,,,,,,,,,9.082,,,,,,,,,,,,,,,,,,,,,,,,,,122.202,,,, +25,1THQA,27,TYR,,56.984,39.879,,,,,,,,,,,,,,,8.615,,,,,,,,,,,,,,,,,,,,,,,,,,125.41,,,, +26,1THQA,28,ILE,,56.831,40.276,,,,,,,,,,,,,,,9.091,,,,,,,,,,,,,,,,,,,,,,,,,,120.609,,,, +27,1THQA,29,PRO,,56.959,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +28,1THQA,37,PHE,,57.428,38.118,,,,,,,,,,,,,,,7.982,,,,,,,,,,,,,,,,,,,,,,,,,,120.818,,,, +29,1THQA,38,ALA,,51.86,18.916,,,,,,,,,,,,,,,7.747,,,,,,,,,,,,,,,,,,,,,,,,,,124.581,,,, +30,1THQA,39,TYR,,57.669,37.917,,,,,,,,,,,,,,,7.68,,,,,,,,,,,,,,,,,,,,,,,,,,119.375,,,, +31,1THQA,40,ASP,,53.712,40.563,,,,,,,,,,,,,,,8.0,,,,,,,,,,,,,,,,,,,,,,,,,,122.214,,,, +32,1THQA,41,LYS,,56.525,31.889,,,,,,,,,,,,,,,7.901,,,,,,,,,,,,,,,,,,,,,,,,,,122.225,,,, +33,1THQA,42,GLU,,56.438,29.186,,,,,,,,,,,,,,,8.192,,,,,,,,,,,,,,,,,,,,,,,,,,120.238,,,, +34,1THQA,43,LYS,,56.061,31.957,,,,,,,,,,,,,,,7.926,,,,,,,,,,,,,,,,,,,,,,,,,,121.623,,,, +35,1THQA,44,THR,,61.516,69.327,,,,,,,,,,,,,,,7.895,,,,,,,,,,,,,,,,,,,,,,,,,,115.214,,,, +36,1THQA,45,ASP,,53.967,40.678,,,,,,,,,,,,,,,8.107,,,,,,,,,,,,,,,,,,,,,,,,,,123.004,,,, +37,1THQA,46,ARG,,55.949,29.948,,,,,,,,,,,,,,,7.997,,,,,,,,,,,,,,,,,,,,,,,,,,121.036,,,, +38,1THQA,47,TYR,,57.428,38.118,,,,,,,,,,,,,,,7.982,,,,,,,,,,,,,,,,,,,,,,,,,,120.818,,,, +39,1THQA,48,ASN,,52.752,38.989,,,,,,,,,,,,,,,8.178,,,,,,,,,,,,,,,,,,,,,,,,,,120.625,,,, +40,1THQA,49,GLU,,55.56,30.136,,,,,,,,,,,,,,,8.171,,,,,,,,,,,,,,,,,,,,,,,,,,121.411,,,, +41,1THQA,54,GLY,,44.819,,,,,,,,,,,,,,,,8.04,,,,,,,,,,,,,,,,,,,,,,,,,,104.066,,,, +42,1THQA,55,GLY,,46.368,,,,,,,,,,,,,,,,8.413,,,,,,,,,,,,,,,,,,,,,,,,,,105.682,,,, +43,1THQA,56,PHE,,55.369,44.028,,,,,,,,,,,,,,,8.808,,,,,,,,,,,,,,,,,,,,,,,,,,119.118,,,, +44,1THQA,57,GLY,,46.623,,,,,,,,,,,,,,,,8.93,,,,,,,,,,,,,,,,,,,,,,,,,,107.807,,,, +45,1THQA,58,LEU,,52.967,45.087,,,,,,,,,,,,,,,8.928,,,,,,,,,,,,,,,,,,,,,,,,,,118.158,,,, +46,1THQA,59,SER,,57.408,65.505,,,,,,,,,,,,,,,8.662,,,,,,,,,,,,,,,,,,,,,,,,,,114.628,,,, +47,1THQA,60,ARG,,54.667,32.081,,,,,,,,,,,,,,,8.731,,,,,,,,,,,,,,,,,,,,,,,,,,116.817,,,, +48,1THQA,61,TRP,,54.344,29.6,,,,,,,,,,,,,,,8.262,,,,,,,,,,,,,,,,,,,,,,,,,,121.128,,,, +49,1THQA,62,ASP,,52.226,41.358,,,,,,,,,,,,,,,9.282,,,,,,,,,,,,,,,,,,,,,,,,,,123.596,,,, +50,1THQA,63,GLU,,58.697,28.134,,,,,,,,,,,,,,,8.999,,,,,,,,,,,,,,,,,,,,,,,,,,118.808,,,, +51,1THQA,64,LYS,,56.173,32.126,,,,,,,,,,,,,,,8.016,,,,,,,,,,,,,,,,,,,,,,,,,,119.607,,,, +52,1THQA,65,GLY,,44.43,,,,,,,,,,,,,,,,8.261,,,,,,,,,,,,,,,,,,,,,,,,,,108.529,,,, +53,1THQA,66,ASN,,52.21,37.923,,,,,,,,,,,,,,,8.356,,,,,,,,,,,,,,,,,,,,,,,,,,120.955,,,, +54,1THQA,67,TRP,,58.472,30.112,,,,,,,,,,,,,,,7.587,,,,,,,,,,,,,,,,,,,,,,,,,,123.348,,,, +55,1THQA,68,HIS,,53.631,34.647,,,,,,,,,,,,,,,7.22,,,,,,,,,,,,,,,,,,,,,,,,,,122.995,,,, +56,1THQA,69,GLY,,43.757,,,,,,,,,,,,,,,,8.218,,,,,,,,,,,,,,,,,,,,,,,,,,107.702,,,, +57,1THQA,70,LEU,,52.802,44.989,,,,,,,,,,,,,,,8.825,,,,,,,,,,,,,,,,,,,,,,,,,,122.607,,,, +58,1THQA,71,TYR,,55.638,41.209,,,,,,,,,,,,,,,8.534,,,,,,,,,,,,,,,,,,,,,,,,,,119.734,,,, +59,1THQA,72,ALA,,50.759,20.615,,,,,,,,,,,,,,,8.62,,,,,,,,,,,,,,,,,,,,,,,,,,120.417,,,, +60,1THQA,73,MET,,53.499,37.93,,,,,,,,,,,,,,,9.109,,,,,,,,,,,,,,,,,,,,,,,,,,118.841,,,, +61,1THQA,74,ALA,,51.298,22.167,,,,,,,,,,,,,,,8.406,,,,,,,,,,,,,,,,,,,,,,,,,,120.157,,,, +62,1THQA,75,PHE,,55.063,42.151,,,,,,,,,,,,,,,7.838,,,,,,,,,,,,,,,,,,,,,,,,,,116.566,,,, +63,1THQA,78,SER,,60.513,62.103,,,,,,,,,,,,,,,8.441,,,,,,,,,,,,,,,,,,,,,,,,,,114.245,,,, +64,1THQA,79,TRP,,56.686,27.664,,,,,,,,,,,,,,,8.379,,,,,,,,,,,,,,,,,,,,,,,,,,123.827,,,, +65,1THQA,80,ASN,,54.109,37.157,,,,,,,,,,,,,,,8.34,,,,,,,,,,,,,,,,,,,,,,,,,,116.235,,,, +66,1THQA,81,LYS,,53.72,32.635,,,,,,,,,,,,,,,8.123,,,,,,,,,,,,,,,,,,,,,,,,,,120.192,,,, +67,1THQA,82,TRP,,57.523,,,,,,,,,,,,,,,,8.689,,,,,,,,,,,,,,,,,,,,,,,,,,122.994,,,, +68,1THQA,84,PRO,,60.281,32.785,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +69,1THQA,85,ILE,,60.134,41.07,,,,,,,,,,,,,,,9.205,,,,,,,,,,,,,,,,,,,,,,,,,,122.323,,,, +70,1THQA,86,ALA,,49.859,20.826,,,,,,,,,,,,,,,8.295,,,,,,,,,,,,,,,,,,,,,,,,,,128.164,,,, +71,1THQA,87,GLY,,46.164,,,,,,,,,,,,,,,,7.734,,,,,,,,,,,,,,,,,,,,,,,,,,107.146,,,, +72,1THQA,88,TYR,,54.05,42.029,,,,,,,,,,,,,,,8.737,,,,,,,,,,,,,,,,,,,,,,,,,,118.163,,,, +73,1THQA,89,GLY,,43.455,,,,,,,,,,,,,,,,9.453,,,,,,,,,,,,,,,,,,,,,,,,,,120.566,,,, +74,1THQA,90,TRP,,54.655,31.076,,,,,,,,,,,,,,,8.115,,,,,,,,,,,,,,,,,,,,,,,,,,122.374,,,, +75,1THQA,91,GLU,,54.854,33.762,,,,,,,,,,,,,,,7.709,,,,,,,,,,,,,,,,,,,,,,,,,,121.362,,,, +76,1THQA,92,SER,,57.243,62.243,,,,,,,,,,,,,,,7.464,,,,,,,,,,,,,,,,,,,,,,,,,,122.231,,,, +77,1THQA,93,THR,,61.899,70.07,,,,,,,,,,,,,,,8.001,,,,,,,,,,,,,,,,,,,,,,,,,,123.757,,,, +78,1THQA,94,TRP,,57.697,32.585,,,,,,,,,,,,,,,9.986,,,,,,,,,,,,,,,,,,,,,,,,,,128.979,,,, +79,1THQA,95,ARG,,53.039,29.545,,,,,,,,,,,,,,,8.807,,,,,,,,,,,,,,,,,,,,,,,,,,122.608,,,, +80,1THQA,96,PRO,,63.441,32.191,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +81,1THQA,97,LEU,,52.76,41.729,,,,,,,,,,,,,,,8.653,,,,,,,,,,,,,,,,,,,,,,,,,,120.178,,,, +82,1THQA,98,ALA,,54.107,17.665,,,,,,,,,,,,,,,8.512,,,,,,,,,,,,,,,,,,,,,,,,,,122.588,,,, +83,1THQA,99,ASP,,52.766,39.77,,,,,,,,,,,,,,,7.054,,,,,,,,,,,,,,,,,,,,,,,,,,114.423,,,, +84,1THQA,100,GLU,,57.198,28.518,,,,,,,,,,,,,,,8.596,,,,,,,,,,,,,,,,,,,,,,,,,,128.01,,,, +85,1THQA,101,ASN,,54.25,37.268,,,,,,,,,,,,,,,8.566,,,,,,,,,,,,,,,,,,,,,,,,,,116.67,,,, +86,1THQA,102,PHE,,57.56,38.524,,,,,,,,,,,,,,,7.298,,,,,,,,,,,,,,,,,,,,,,,,,,121.25,,,, +87,1THQA,103,HIS,,51.918,29.907,,,,,,,,,,,,,,,7.778,,,,,,,,,,,,,,,,,,,,,,,,,,122.643,,,, +88,1THQA,104,LEU,,53.848,45.266,,,,,,,,,,,,,,,8.688,,,,,,,,,,,,,,,,,,,,,,,,,,122.41,,,, +89,1THQA,105,GLY,,45.098,,,,,,,,,,,,,,,,8.881,,,,,,,,,,,,,,,,,,,,,,,,,,111.469,,,, +90,1THQA,106,LEU,,53.721,46.935,,,,,,,,,,,,,,,8.298,,,,,,,,,,,,,,,,,,,,,,,,,,119.57,,,, +91,1THQA,107,GLY,,46.669,,,,,,,,,,,,,,,,9.488,,,,,,,,,,,,,,,,,,,,,,,,,,113.768,,,, +92,1THQA,108,PHE,,55.827,41.909,,,,,,,,,,,,,,,9.174,,,,,,,,,,,,,,,,,,,,,,,,,,121.805,,,, +93,1THQA,109,THR,,57.471,70.734,,,,,,,,,,,,,,,9.539,,,,,,,,,,,,,,,,,,,,,,,,,,113.245,,,, +94,1THQA,110,ALA,,49.407,21.447,,,,,,,,,,,,,,,8.602,,,,,,,,,,,,,,,,,,,,,,,,,,131.341,,,, +95,1THQA,111,GLY,,45.315,,,,,,,,,,,,,,,,8.974,,,,,,,,,,,,,,,,,,,,,,,,,,109.014,,,, +96,1THQA,112,VAL,,58.985,34.79,,,,,,,,,,,,,,,9.099,,,,,,,,,,,,,,,,,,,,,,,,,,115.566,,,, +97,1THQA,113,THR,,57.982,70.982,,,,,,,,,,,,,,,8.492,,,,,,,,,,,,,,,,,,,,,,,,,,117.187,,,, +98,1THQA,114,ALA,,51.257,21.044,,,,,,,,,,,,,,,7.709,,,,,,,,,,,,,,,,,,,,,,,,,,124.896,,,, +99,1THQA,115,ARG,,,,,,,,,,,,,,,,,,8.326,,,,,,,,,,,,,,,,,,,,,,,,,,119.23,,,, +100,1THQA,117,ASN,,53.158,37.911,,,,,,,,,,,,,,,8.456,,,,,,,,,,,,,,,,,,,,,,,,,,118.417,,,, +101,1THQA,128,PRO,,61.943,32.223,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +102,1THQA,129,LEU,,53.563,47.048,,,,,,,,,,,,,,,8.009,,,,,,,,,,,,,,,,,,,,,,,,,,122.782,,,, +103,1THQA,130,ALA,,51.056,22.801,,,,,,,,,,,,,,,8.24,,,,,,,,,,,,,,,,,,,,,,,,,,122.705,,,, +104,1THQA,131,SER,,57.52,65.294,,,,,,,,,,,,,,,8.763,,,,,,,,,,,,,,,,,,,,,,,,,,113.014,,,, +105,1THQA,132,VAL,,59.403,33.92,,,,,,,,,,,,,,,8.681,,,,,,,,,,,,,,,,,,,,,,,,,,115.644,,,, +106,1THQA,133,GLY,,45.501,,,,,,,,,,,,,,,,8.881,,,,,,,,,,,,,,,,,,,,,,,,,,111.469,,,, +107,1THQA,134,TYR,,56.557,41.083,,,,,,,,,,,,,,,8.388,,,,,,,,,,,,,,,,,,,,,,,,,,119.599,,,, +108,1THQA,135,GLY,,44.149,,,,,,,,,,,,,,,,8.77,,,,,,,,,,,,,,,,,,,,,,,,,,116.038,,,, +109,1THQA,136,PRO,,63.645,32.578,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +110,1THQA,137,VAL,,61.73,32.587,,,,,,,,,,,,,,,7.649,,,,,,,,,,,,,,,,,,,,,,,,,,123.867,,,, +111,1THQA,138,THR,,61.776,70.825,,,,,,,,,,,,,,,8.084,,,,,,,,,,,,,,,,,,,,,,,,,,122.969,,,, +112,1THQA,139,PHE,,56.619,39.321,,,,,,,,,,,,,,,9.155,,,,,,,,,,,,,,,,,,,,,,,,,,130.35,,,, +113,1THQA,140,GLN,,53.084,32.86,,,,,,,,,,,,,,,8.278,,,,,,,,,,,,,,,,,,,,,,,,,,130.509,,,, +114,1THQA,141,MET,,53.532,37.053,,,,,,,,,,,,,,,8.603,,,,,,,,,,,,,,,,,,,,,,,,,,119.971,,,, +115,1THQA,142,THR,,59.356,70.295,,,,,,,,,,,,,,,8.421,,,,,,,,,,,,,,,,,,,,,,,,,,112.844,,,, +116,1THQA,143,TYR,,55.441,42.535,,,,,,,,,,,,,,,7.742,,,,,,,,,,,,,,,,,,,,,,,,,,124.32,,,, +117,1THQA,144,ILE,,56.992,37.098,,,,,,,,,,,,,,,8.142,,,,,,,,,,,,,,,,,,,,,,,,,,125.719,,,, +118,1THQA,157,TRP,,55.386,31.26,,,,,,,,,,,,,,,8.769,,,,,,,,,,,,,,,,,,,,,,,,,,120.793,,,, +119,1THQA,158,MET,,55.431,31.385,,,,,,,,,,,,,,,8.822,,,,,,,,,,,,,,,,,,,,,,,,,,116.988,,,, +120,1THQA,159,ARG,,53.417,32.76,,,,,,,,,,,,,,,9.322,,,,,,,,,,,,,,,,,,,,,,,,,,126.571,,,, +121,1THQA,160,PHE,,55.582,40.899,,,,,,,,,,,,,,,9.336,,,,,,,,,,,,,,,,,,,,,,,,,,128.341,,,, +122,1THQA,161,GLN,,55.257,31.461,,,,,,,,,,,,,,,8.516,,,,,,,,,,,,,,,,,,,,,,,,,,126.819,,,, +123,1THQA,162,PHE,,56.805,41.081,,,,,,,,,,,,,,,9.06,,,,,,,,,,,,,,,,,,,,,,,,,,124.822,,,, diff --git a/train_model/test_targets/1TPH2.csv b/train_model/test_targets/1TPH2.csv index 1a421bc..8a20528 100644 --- a/train_model/test_targets/1TPH2.csv +++ b/train_model/test_targets/1TPH2.csv @@ -1,246 +1,242 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1TPH2,ARG,4,8.44,,176.18,56.08,31.81,121.42 -1TPH2,LYS,5,8.99,,175.61,57.27,32.59,127.86 -1TPH2,PHE,6,8.48,,174.0,59.05,40.12,131.1 -1TPH2,PHE,7,8.34,,174.07,56.34,,129.12 -1TPH2,VAL,8,8.68,,173.21,61.18,,126.53 -1TPH2,GLY,9,9.16,,173.44,42.76,,111.81 -1TPH2,GLY,10,9.34,,171.17,45.93,,112.18 -1TPH2,ASN,11,9.21,,173.49,50.83,37.37,123.64 -1TPH2,TRP,12,7.76,,174.99,56.42,28.71,124.62 -1TPH2,LYS,13,7.98,,174.47,57.31,30.99,114.54 -1TPH2,MET,14,7.42,,173.41,53.67,,124.18 -1TPH2,ASN,15,7.18,,172.33,52.83,44.06,118.16 -1TPH2,GLY,16,8.2,,171.58,43.38,,103.96 -1TPH2,ASP,17,6.97,,175.61,51.29,42.69,113.71 -1TPH2,LYS,18,9.62,,180.34,61.81,31.6,120.38 -1TPH2,LYS,19,8.42,,179.64,59.72,31.58,120.41 -1TPH2,SER,20,8.96,,179.22,61.44,,117.85 -1TPH2,LEU,21,9.13,,179.64,57.09,39.96,124.63 -1TPH2,GLY,22,8.32,,176.58,47.28,,107.78 -1TPH2,GLU,23,7.55,,178.84,59.3,29.08,121.79 -1TPH2,LEU,24,7.49,,179.27,57.91,41.62,122.74 -1TPH2,ILE,25,8.84,,177.05,65.89,37.75,119.86 -1TPH2,HIS,26,8.1,,179.2,60.47,29.47,118.74 -1TPH2,THR,27,8.02,,176.98,66.55,68.39,117.41 -1TPH2,LEU,28,8.3,,178.66,58.25,,121.98 -1TPH2,ASN,29,8.81,,178.21,54.7,37.77,116.68 -1TPH2,GLY,30,7.39,,174.09,44.72,,104.35 -1TPH2,ALA,31,7.15,,176.97,51.63,21.04,123.63 -1TPH2,LYS,32,8.5,,175.47,55.33,30.06,121.7 -1TPH2,LEU,33,8.2,,177.65,53.39,41.56,125.43 -1TPH2,SER,34,8.7,,176.29,58.74,64.19,118.47 -1TPH2,ALA,35,8.8,,177.99,53.85,18.59,129.13 -1TPH2,ASP,36,8.03,,174.96,53.8,40.64,114.53 -1TPH2,THR,37,7.27,,173.12,61.63,70.77,114.98 -1TPH2,GLU,38,9.52,,172.91,55.57,30.85,132.1 -1TPH2,VAL,39,8.66,,176.27,60.69,33.23,126.21 -1TPH2,VAL,40,8.18,,174.89,59.79,,124.87 -1TPH2,CYS,41,8.44,,173.33,58.68,29.9,122.51 -1TPH2,GLY,42,9.23,,,,, -1TPH2,ALA,43,7.19,,173.74,49.95,, -1TPH2,PRO,44,,,,,, -1TPH2,SER,45,,,176.31,61.1,, -1TPH2,ILE,46,5.98,,174.32,61.5,40.35,118.28 -1TPH2,TYR,47,7.77,,174.75,56.7,40.35,117.87 -1TPH2,LEU,48,7.19,,176.84,59.46,42.59,123.14 -1TPH2,ASP,49,9.2,,177.26,57.24,40.91,118.76 -1TPH2,PHE,50,8.71,,176.52,61.26,39.76,119.6 -1TPH2,ALA,51,9.13,,179.07,55.02,17.17,118.2 -1TPH2,ARG,52,8.57,,179.41,57.09,32.06,117.24 -1TPH2,GLN,53,8.53,,178.7,58.75,28.78,118.18 -1TPH2,LYS,54,7.6,,178.79,55.87,33.06,115.11 -1TPH2,LEU,55,8.43,,177.25,55.77,42.75,122.89 -1TPH2,ASP,56,8.97,,177.21,55.04,42.97,124.09 -1TPH2,ALA,57,8.52,,178.61,55.01,18.9,127.28 -1TPH2,LYS,58,8.91,,176.32,57.93,,116.17 -1TPH2,ILE,59,8.38,,175.81,60.94,38.32,122.86 -1TPH2,GLY,60,8.88,,172.16,45.15,,113.68 -1TPH2,VAL,61,8.54,,173.47,61.27,34.94,119.75 -1TPH2,ALA,62,8.63,,176.55,47.95,22.33,126.59 -1TPH2,ALA,63,8.19,,178.1,50.35,21.05,119.63 -1TPH2,GLN,64,10.1,,172.52,56.57,28.78,119.52 -1TPH2,ASN,65,6.98,,173.51,52.43,38.7,105.34 -1TPH2,CYS,66,7.58,,,,, -1TPH2,TYR,67,8.88,,,,, -1TPH2,LYS,68,,,,,, -1TPH2,VAL,69,,,,,, -1TPH2,PRO,70,,,179.03,65.55,, -1TPH2,LYS,71,7.25,,174.82,54.06,33.94,110.43 -1TPH2,GLY,72,8.32,,173.18,44.59,,104.7 -1TPH2,ALA,73,8.28,,173.56,50.96,14.8,128.11 -1TPH2,PHE,74,7.2,,173.99,54.94,,119.32 -1TPH2,THR,75,9.13,,174.98,67.44,69.86,119.97 -1TPH2,GLY,76,9.03,,174.68,45.17,,111.4 -1TPH2,GLU,77,8.02,,176.08,54.88,33.07,121.67 -1TPH2,ILE,78,8.84,,174.07,59.63,42.66, -1TPH2,SER,79,7.63,,174.42,54.61,66.43,114.57 -1TPH2,PRO,80,,,176.73,66.39,30.77, -1TPH2,ALA,81,9.0,,180.83,55.55,18.05, -1TPH2,MET,82,7.5,,177.03,58.47,32.58,118.77 -1TPH2,ILE,83,,,177.85,65.91,38.2, -1TPH2,LYS,84,8.56,,180.93,58.85,31.83, -1TPH2,ASP,85,7.73,,177.5,57.2,,121.29 -1TPH2,ILE,86,,,176.12,59.58,38.15, -1TPH2,GLY,87,7.82,,175.58,44.86,,105.89 -1TPH2,ALA,88,7.62,,175.65,52.69,19.7,124.69 -1TPH2,ALA,89,7.75,,176.45,51.96,22.25,120.61 -1TPH2,TRP,90,7.66,,175.3,55.34,35.81,117.41 -1TPH2,VAL,91,8.71,,172.18,59.95,34.94,117.34 -1TPH2,ILE,92,8.14,,174.5,60.36,,128.51 -1TPH2,LEU,93,9.15,,176.71,52.82,47.2,124.63 -1TPH2,GLY,94,9.21,,172.93,45.77,, -1TPH2,HIS,95,7.55,,176.88,59.75,32.25,118.26 -1TPH2,SER,96,,,177.33,62.64,, -1TPH2,GLU,97,10.78,,181.44,60.66,27.99,125.22 -1TPH2,ARG,98,8.02,,178.95,58.81,26.01,115.66 -1TPH2,ARG,99,7.76,,178.93,58.76,29.52,116.86 -1TPH2,HIS,100,8.43,,177.57,57.78,30.88,113.62 -1TPH2,VAL,101,7.78,,177.84,64.72,,118.59 -1TPH2,PHE,102,6.61,,176.29,58.95,39.21,113.26 -1TPH2,GLY,103,6.77,,175.6,47.29,,107.72 -1TPH2,GLU,104,8.11,,175.98,59.08,28.44,120.68 -1TPH2,SER,105,8.11,,174.73,56.6,66.22,119.49 -1TPH2,ASP,106,8.64,,178.31,58.8,41.27,119.38 -1TPH2,GLU,107,8.32,,178.95,59.36,29.5,118.48 -1TPH2,LEU,108,7.76,,179.13,57.53,,121.65 -1TPH2,ILE,109,8.8,,178.38,65.85,37.33,119.95 -1TPH2,GLY,110,8.62,,175.35,48.03,,106.48 -1TPH2,GLN,111,7.53,,181.0,58.48,27.93,118.79 -1TPH2,LYS,112,8.52,,177.41,60.84,33.61,121.04 -1TPH2,VAL,113,8.63,,177.08,66.53,31.35,120.13 -1TPH2,ALA,114,7.91,,181.3,55.03,18.76,117.9 -1TPH2,HIS,115,7.65,,176.19,58.96,28.99,116.49 -1TPH2,ALA,116,8.64,,179.63,55.94,17.42,119.61 -1TPH2,LEU,117,8.05,,182.78,56.91,41.18,114.52 -1TPH2,ALA,118,7.9,,180.16,55.05,,124.65 -1TPH2,GLU,119,7.38,,176.38,55.71,30.68,115.42 -1TPH2,GLY,120,7.47,,175.45,45.34,,104.82 -1TPH2,LEU,121,7.64,,176.66,53.68,42.43,119.95 -1TPH2,GLY,122,7.71,,174.15,44.67,,105.77 -1TPH2,VAL,123,8.72,,174.72,60.14,36.79,120.22 -1TPH2,ILE,124,8.66,,174.06,60.02,38.57, -1TPH2,ALA,125,9.1,,175.59,49.94,19.36,130.28 -1TPH2,CYS,126,,,173.19,57.89,, -1TPH2,ILE,127,8.66,,175.26,59.84,40.11,118.03 -1TPH2,GLY,128,9.68,,172.8,47.68,,107.35 -1TPH2,GLU,129,9.94,,173.9,54.42,30.1,128.34 -1TPH2,LYS,130,9.19,,178.55,55.84,34.33,120.46 -1TPH2,LEU,131,9.21,,177.67,59.45,41.21,122.41 -1TPH2,ASP,132,8.78,,179.14,56.57,38.7,115.41 -1TPH2,GLU,133,6.82,,177.6,57.89,29.61,121.18 -1TPH2,ARG,134,8.27,,181.27,58.54,28.79,120.57 -1TPH2,GLU,135,8.96,,177.97,59.23,,119.26 -1TPH2,ALA,136,7.32,,177.84,52.26,18.86,118.78 -1TPH2,GLY,137,7.71,,176.97,45.84,,105.77 -1TPH2,ILE,138,7.61,,174.69,60.5,37.52,110.64 -1TPH2,THR,139,7.4,,174.61,69.46,69.4,117.02 -1TPH2,GLU,140,8.45,,175.81,60.13,28.24,116.18 -1TPH2,LYS,141,7.13,,179.55,59.51,32.33,117.39 -1TPH2,VAL,142,7.85,,178.87,66.22,32.25,116.7 -1TPH2,VAL,143,8.49,,180.61,65.18,31.12,112.82 -1TPH2,PHE,144,8.85,,178.29,57.07,35.52,122.7 -1TPH2,GLU,145,7.93,,180.34,59.9,28.71,122.28 -1TPH2,GLN,146,8.26,,180.51,58.61,29.19,119.15 -1TPH2,THR,147,8.06,,175.84,68.0,67.01,117.32 -1TPH2,LYS,148,8.11,,177.06,59.96,32.03,123.7 -1TPH2,ALA,149,7.22,,180.0,54.72,18.02,118.07 -1TPH2,ILE,150,6.93,,177.4,64.93,38.46,116.41 -1TPH2,ALA,151,9.48,,180.43,55.61,19.18,121.91 -1TPH2,ASP,152,8.88,,176.79,56.46,40.36,117.0 -1TPH2,ASN,153,8.2,,173.18,53.73,42.35,117.14 -1TPH2,VAL,154,7.3,,175.53,62.4,33.96,120.48 -1TPH2,LYS,155,7.91,,176.21,56.3,32.59,124.88 -1TPH2,ASP,156,7.42,,175.93,52.59,41.29,119.17 -1TPH2,TRP,157,8.9,,178.25,59.71,28.79,125.43 -1TPH2,SER,158,8.64,,176.05,62.51,63.26,117.91 -1TPH2,LYS,159,7.97,,172.98,54.49,31.75,121.47 -1TPH2,VAL,160,7.19,,174.82,61.43,34.01,117.17 -1TPH2,VAL,161,9.02,,174.89,61.4,34.94,127.99 -1TPH2,LEU,162,8.38,,174.66,53.07,44.47,126.22 -1TPH2,ALA,163,9.12,,,49.44,,125.62 -1TPH2,TYR,164,8.6,,174.04,56.19,, -1TPH2,GLU,165,9.44,,,51.84,,128.85 -1TPH2,PRO,166,,,175.46,59.71,, -1TPH2,VAL,167,7.99,,177.12,66.92,,129.86 -1TPH2,TRP,168,7.76,,174.14,56.94,29.16,116.75 -1TPH2,ALA,169,7.39,,176.78,51.14,, -1TPH2,ILE,170,7.43,,176.65,61.41,37.64,121.04 -1TPH2,GLY,171,,,175.03,45.96,, -1TPH2,THR,172,7.34,,176.25,61.08,71.36,107.19 -1TPH2,GLY,173,8.54,,174.38,45.21,,111.26 -1TPH2,LYS,174,7.71,,175.78,54.65,32.79,119.83 -1TPH2,THR,175,8.38,,173.12,61.25,71.08,115.06 -1TPH2,ALA,176,8.28,,178.21,50.8,19.92, -1TPH2,THR,177,9.15,,174.49,59.46,68.81,115.0 -1TPH2,PRO,178,,,177.77,65.54,31.39, -1TPH2,GLN,179,7.95,,179.22,59.74,27.23,114.39 -1TPH2,GLN,180,7.94,,180.44,58.78,28.6,120.24 -1TPH2,ALA,181,7.88,,177.87,55.73,17.95,122.69 -1TPH2,GLN,182,8.14,,177.42,57.66,26.81,117.39 -1TPH2,GLU,183,7.92,,179.31,59.13,29.69,116.24 -1TPH2,VAL,184,7.15,,178.23,66.77,32.04,117.0 -1TPH2,HIS,185,8.82,,177.78,62.28,28.36,120.52 -1TPH2,GLU,186,8.97,,180.33,59.81,29.17,118.15 -1TPH2,LYS,187,7.6,,180.7,59.37,32.09,120.96 -1TPH2,LEU,188,8.79,,178.48,57.92,,122.18 -1TPH2,ARG,189,8.52,,179.56,60.85,28.15,121.68 -1TPH2,GLY,190,8.19,,176.58,46.79,,105.0 -1TPH2,TRP,191,8.25,,180.13,62.47,29.42,126.05 -1TPH2,LEU,192,8.29,,178.76,58.19,41.79,119.24 -1TPH2,LYS,193,,,,,, -1TPH2,THR,194,,,,,, -1TPH2,HIS,195,,,,,, -1TPH2,VAL,196,7.65,,174.76,64.79,31.85,120.85 -1TPH2,SER,197,7.57,,174.34,58.16,65.1,111.46 -1TPH2,ASP,198,8.93,,178.03,57.66,41.29,121.59 -1TPH2,ALA,199,8.28,,181.44,55.26,17.97,120.57 -1TPH2,VAL,200,7.8,,179.56,66.25,31.06,119.9 -1TPH2,ALA,201,7.92,,178.02,55.59,18.52,124.93 -1TPH2,GLN,202,8.01,,178.54,57.35,28.34,110.43 -1TPH2,SER,203,7.7,,175.09,59.13,65.48,111.32 -1TPH2,THR,204,7.33,,,64.26,69.51,121.21 -1TPH2,ARG,205,9.34,,,,, -1TPH2,ILE,206,9.98,,,60.3,37.74, -1TPH2,ILE,207,,,,,, -1TPH2,TYR,208,,,,,, -1TPH2,GLY,209,9.34,,,45.53,, -1TPH2,GLY,210,9.34,,,45.53,, -1TPH2,SER,211,,,174.95,59.35,62.56, -1TPH2,VAL,212,7.88,,173.87,61.55,,130.7 -1TPH2,THR,213,9.08,,175.43,58.62,,117.82 -1TPH2,GLY,214,10.11,,176.02,46.8,,108.37 -1TPH2,GLY,215,8.08,,175.12,45.9,,105.86 -1TPH2,ASN,216,7.55,,179.15,51.95,39.25,117.24 -1TPH2,CYS,217,7.61,,176.55,60.79,26.86,117.01 -1TPH2,LYS,218,8.55,,179.88,61.29,30.9,125.14 -1TPH2,GLU,219,8.48,,180.99,59.2,28.96,120.38 -1TPH2,LEU,220,7.63,,177.93,58.67,43.86,119.82 -1TPH2,ALA,221,8.48,,177.1,53.68,18.94,117.05 -1TPH2,SER,222,7.31,,175.31,59.01,63.75,109.66 -1TPH2,GLN,223,7.41,,177.77,54.84,26.76,121.11 -1TPH2,HIS,224,8.63,,176.63,59.17,29.48,120.66 -1TPH2,ASP,225,10.16,,174.6,54.78,41.75,115.45 -1TPH2,VAL,226,7.05,,174.94,62.77,,119.81 -1TPH2,ASP,227,8.5,,172.29,54.48,42.07,124.02 -1TPH2,GLY,228,6.94,,173.81,43.09,,102.82 -1TPH2,PHE,229,8.28,,174.16,55.15,46.69,113.56 -1TPH2,LEU,230,8.48,,,53.83,,124.34 -1TPH2,VAL,231,9.31,,175.27,62.85,, -1TPH2,GLY,232,8.61,,,44.15,,115.6 -1TPH2,GLY,233,,,175.97,45.34,, -1TPH2,ALA,234,8.7,,177.79,54.54,18.29,121.82 -1TPH2,SER,235,8.43,,173.85,60.35,63.76,111.97 -1TPH2,LEU,236,6.81,,176.12,54.32,42.23, -1TPH2,LYS,237,7.35,,175.1,53.67,34.12,118.87 -1TPH2,PRO,238,,,178.48,65.56,30.99, -1TPH2,GLU,239,7.79,,176.29,57.84,29.9,115.26 -1TPH2,PHE,240,8.41,,177.56,59.38,39.43,121.49 -1TPH2,VAL,241,7.67,,176.55,66.52,32.05,114.64 -1TPH2,ASP,242,6.84,,178.65,57.24,39.86,117.32 -1TPH2,ILE,243,7.41,,178.44,64.94,38.07,120.06 -1TPH2,ILE,244,7.82,,177.1,65.67,37.16,120.2 -1TPH2,ASN,245,7.24,,176.77,52.79,38.01,116.16 -1TPH2,ALA,246,7.37,,178.34,55.64,20.69,120.91 -1TPH2,LYS,247,8.55,,,,, -1TPH2,HIS,248,7.69,,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 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+127,1TPH2,133,GLU,177.38,57.51,29.23,,,,,,,,,,,,,,,6.821,,,,,,,,,,,,,,,,,,,,,,,,,,122.0,,,, +128,1TPH2,134,ARG,181.05,58.16,28.41,,,,,,,,,,,,,,,8.265,,,,,,,,,,,,,,,,,,,,,,,,,,121.39,,,, +129,1TPH2,135,GLU,177.75,58.85,28.9,,,,,,,,,,,,,,,8.96,,,,,,,,,,,,,,,,,,,,,,,,,,120.08,,,, +130,1TPH2,136,ALA,177.62,51.88,18.48,,,,,,,,,,,,,,,7.321,,,,,,,,,,,,,,,,,,,,,,,,,,119.6,,,, +131,1TPH2,137,GLY,176.75,45.46,,,,,,,,,,,,,,,,7.712,,,,,,,,,,,,,,,,,,,,,,,,,,106.59,,,, +132,1TPH2,138,ILE,174.47,60.12,37.14,,,,,,,,,,,,,,,7.614,,,,,,,,,,,,,,,,,,,,,,,,,,111.46,,,, +133,1TPH2,139,THR,174.39,69.08,69.02,,,,,,,,,,,,,,,7.398,,,,,,,,,,,,,,,,,,,,,,,,,,117.84,,,, +134,1TPH2,140,GLU,175.59,59.75,27.86,,,,,,,,,,,,,,,8.445,,,,,,,,,,,,,,,,,,,,,,,,,,117.0,,,, +135,1TPH2,141,LYS,179.33,59.13,31.95,,,,,,,,,,,,,,,7.128,,,,,,,,,,,,,,,,,,,,,,,,,,118.21,,,, +136,1TPH2,142,VAL,178.65,65.84,31.87,,,,,,,,,,,,,,,7.849,,,,,,,,,,,,,,,,,,,,,,,,,,117.52,,,, +137,1TPH2,143,VAL,180.39,64.8,30.74,,,,,,,,,,,,,,,8.487,,,,,,,,,,,,,,,,,,,,,,,,,,113.64,,,, +138,1TPH2,144,PHE,178.07,56.69,35.14,,,,,,,,,,,,,,,8.847,,,,,,,,,,,,,,,,,,,,,,,,,,123.52,,,, +139,1TPH2,145,GLU,180.12,59.52,28.33,,,,,,,,,,,,,,,7.934,,,,,,,,,,,,,,,,,,,,,,,,,,123.1,,,, +140,1TPH2,146,GLN,180.29,58.23,28.81,,,,,,,,,,,,,,,8.264,,,,,,,,,,,,,,,,,,,,,,,,,,119.97,,,, +141,1TPH2,147,THR,175.62,67.62,66.63,,,,,,,,,,,,,,,8.058,,,,,,,,,,,,,,,,,,,,,,,,,,118.14,,,, +142,1TPH2,148,LYS,176.84,59.58,31.65,,,,,,,,,,,,,,,8.108,,,,,,,,,,,,,,,,,,,,,,,,,,124.52,,,, +143,1TPH2,149,ALA,179.78,54.34,17.64,,,,,,,,,,,,,,,7.216,,,,,,,,,,,,,,,,,,,,,,,,,,118.89,,,, +144,1TPH2,150,ILE,177.18,64.55,38.08,,,,,,,,,,,,,,,6.934,,,,,,,,,,,,,,,,,,,,,,,,,,117.23,,,, +145,1TPH2,151,ALA,180.21,55.23,18.8,,,,,,,,,,,,,,,9.477,,,,,,,,,,,,,,,,,,,,,,,,,,122.73,,,, +146,1TPH2,152,ASP,176.57,56.08,39.98,,,,,,,,,,,,,,,8.882,,,,,,,,,,,,,,,,,,,,,,,,,,117.82,,,, +147,1TPH2,153,ASN,172.96,53.35,41.97,,,,,,,,,,,,,,,8.204,,,,,,,,,,,,,,,,,,,,,,,,,,117.96,,,, +148,1TPH2,154,VAL,175.31,62.02,33.58,,,,,,,,,,,,,,,7.299,,,,,,,,,,,,,,,,,,,,,,,,,,121.3,,,, +149,1TPH2,155,LYS,175.99,55.92,32.21,,,,,,,,,,,,,,,7.909,,,,,,,,,,,,,,,,,,,,,,,,,,125.7,,,, +150,1TPH2,156,ASP,175.71,52.21,40.91,,,,,,,,,,,,,,,7.417,,,,,,,,,,,,,,,,,,,,,,,,,,119.99,,,, +151,1TPH2,157,TRP,178.03,59.33,28.41,,,,,,,,,,,,,,,8.902,,,,,,,,,,,,,,,,,,,,,,,,,,126.25,,,, +152,1TPH2,158,SER,175.83,62.13,62.88,,,,,,,,,,,,,,,8.64,,,,,,,,,,,,,,,,,,,,,,,,,,118.73,,,, +153,1TPH2,159,LYS,172.76,54.11,31.37,,,,,,,,,,,,,,,7.966,,,,,,,,,,,,,,,,,,,,,,,,,,122.29,,,, +154,1TPH2,160,VAL,174.6,61.05,33.63,,,,,,,,,,,,,,,7.191,,,,,,,,,,,,,,,,,,,,,,,,,,117.99,,,, +155,1TPH2,161,VAL,174.67,61.02,34.56,,,,,,,,,,,,,,,9.024,,,,,,,,,,,,,,,,,,,,,,,,,,128.81,,,, +156,1TPH2,162,LEU,174.44,52.69,44.09,,,,,,,,,,,,,,,8.384,,,,,,,,,,,,,,,,,,,,,,,,,,127.04,,,, +157,1TPH2,163,ALA,175.04,49.06,21.68,,,,,,,,,,,,,,,9.115,,,,,,,,,,,,,,,,,,,,,,,,,,126.44,,,, +158,1TPH2,164,TYR,173.82,55.81,37.08,,,,,,,,,,,,,,,8.596,,,,,,,,,,,,,,,,,,,,,,,,,,121.9,,,, +159,1TPH2,165,GLU,,51.46,,,,,,,,,,,,,,,,9.444,,,,,,,,,,,,,,,,,,,,,,,,,,129.67,,,, +160,1TPH2,166,PRO,175.24,59.33,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +161,1TPH2,167,VAL,176.9,66.54,,,,,,,,,,,,,,,,7.989,,,,,,,,,,,,,,,,,,,,,,,,,,130.68,,,, +162,1TPH2,168,TRP,173.92,56.56,28.78,,,,,,,,,,,,,,,7.757,,,,,,,,,,,,,,,,,,,,,,,,,,117.57,,,, +163,1TPH2,169,ALA,176.56,50.76,17.37,,,,,,,,,,,,,,,7.394,,,,,,,,,,,,,,,,,,,,,,,,,,125.44,,,, +164,1TPH2,170,ILE,176.43,61.03,37.26,,,,,,,,,,,,,,,7.431,,,,,,,,,,,,,,,,,,,,,,,,,,121.86,,,, +165,1TPH2,171,GLY,174.81,45.58,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +166,1TPH2,172,THR,176.03,60.7,70.98,,,,,,,,,,,,,,,7.338,,,,,,,,,,,,,,,,,,,,,,,,,,108.01,,,, +167,1TPH2,173,GLY,174.16,44.83,,,,,,,,,,,,,,,,8.542,,,,,,,,,,,,,,,,,,,,,,,,,,112.08,,,, +168,1TPH2,174,LYS,175.56,54.27,32.41,,,,,,,,,,,,,,,7.712,,,,,,,,,,,,,,,,,,,,,,,,,,120.65,,,, +169,1TPH2,175,THR,172.9,60.87,70.7,,,,,,,,,,,,,,,8.376,,,,,,,,,,,,,,,,,,,,,,,,,,115.88,,,, +170,1TPH2,176,ALA,177.99,50.42,19.54,,,,,,,,,,,,,,,8.283,,,,,,,,,,,,,,,,,,,,,,,,,,128.47,,,, +171,1TPH2,177,THR,174.27,59.08,68.43,,,,,,,,,,,,,,,9.153,,,,,,,,,,,,,,,,,,,,,,,,,,115.82,,,, +172,1TPH2,178,PRO,177.55,65.16,31.01,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +173,1TPH2,179,GLN,179.0,59.36,26.85,,,,,,,,,,,,,,,7.947,,,,,,,,,,,,,,,,,,,,,,,,,,115.21,,,, +174,1TPH2,180,GLN,180.22,58.4,28.22,,,,,,,,,,,,,,,7.936,,,,,,,,,,,,,,,,,,,,,,,,,,121.06,,,, +175,1TPH2,181,ALA,177.65,55.35,17.57,,,,,,,,,,,,,,,7.885,,,,,,,,,,,,,,,,,,,,,,,,,,123.51,,,, +176,1TPH2,182,GLN,177.2,57.28,26.43,,,,,,,,,,,,,,,8.139,,,,,,,,,,,,,,,,,,,,,,,,,,118.21,,,, +177,1TPH2,183,GLU,179.09,58.75,29.31,,,,,,,,,,,,,,,7.922,,,,,,,,,,,,,,,,,,,,,,,,,,117.06,,,, +178,1TPH2,184,VAL,178.01,66.39,31.66,,,,,,,,,,,,,,,7.154,,,,,,,,,,,,,,,,,,,,,,,,,,117.82,,,, +179,1TPH2,185,HIS,177.56,61.9,27.98,,,,,,,,,,,,,,,8.825,,,,,,,,,,,,,,,,,,,,,,,,,,121.34,,,, +180,1TPH2,186,GLU,180.11,59.43,28.79,,,,,,,,,,,,,,,8.971,,,,,,,,,,,,,,,,,,,,,,,,,,118.97,,,, +181,1TPH2,187,LYS,180.48,58.99,31.71,,,,,,,,,,,,,,,7.596,,,,,,,,,,,,,,,,,,,,,,,,,,121.78,,,, +182,1TPH2,188,LEU,178.26,57.54,41.77,,,,,,,,,,,,,,,8.792,,,,,,,,,,,,,,,,,,,,,,,,,,123.0,,,, +183,1TPH2,189,ARG,179.34,60.47,27.77,,,,,,,,,,,,,,,8.524,,,,,,,,,,,,,,,,,,,,,,,,,,122.5,,,, +184,1TPH2,190,GLY,176.36,46.41,,,,,,,,,,,,,,,,8.193,,,,,,,,,,,,,,,,,,,,,,,,,,105.82,,,, +185,1TPH2,191,TRP,179.91,62.09,29.04,,,,,,,,,,,,,,,8.251,,,,,,,,,,,,,,,,,,,,,,,,,,126.87,,,, +186,1TPH2,192,LEU,178.54,57.81,41.41,,,,,,,,,,,,,,,8.294,,,,,,,,,,,,,,,,,,,,,,,,,,120.06,,,, +187,1TPH2,193,LYS,176.76,58.88,31.62,,,,,,,,,,,,,,,7.954,,,,,,,,,,,,,,,,,,,,,,,,,,120.87,,,, +188,1TPH2,194,SER,175.73,59.37,63.56,,,,,,,,,,,,,,,7.471,,,,,,,,,,,,,,,,,,,,,,,,,,110.2,,,, +189,1TPH2,195,HIS,174.45,56.61,27.16,,,,,,,,,,,,,,,7.913,,,,,,,,,,,,,,,,,,,,,,,,,,115.68,,,, +190,1TPH2,196,VAL,174.54,64.41,31.47,,,,,,,,,,,,,,,7.651,,,,,,,,,,,,,,,,,,,,,,,,,,121.67,,,, +191,1TPH2,197,SER,174.12,57.78,64.72,,,,,,,,,,,,,,,7.573,,,,,,,,,,,,,,,,,,,,,,,,,,112.28,,,, +192,1TPH2,198,ASP,177.81,57.28,40.91,,,,,,,,,,,,,,,8.934,,,,,,,,,,,,,,,,,,,,,,,,,,122.41,,,, +193,1TPH2,199,ALA,181.22,54.88,17.59,,,,,,,,,,,,,,,8.282,,,,,,,,,,,,,,,,,,,,,,,,,,121.39,,,, +194,1TPH2,200,VAL,179.34,65.87,30.68,,,,,,,,,,,,,,,7.796,,,,,,,,,,,,,,,,,,,,,,,,,,120.72,,,, +195,1TPH2,201,ALA,177.8,55.21,18.14,,,,,,,,,,,,,,,7.921,,,,,,,,,,,,,,,,,,,,,,,,,,125.75,,,, +196,1TPH2,202,GLN,178.32,56.97,27.96,,,,,,,,,,,,,,,8.008,,,,,,,,,,,,,,,,,,,,,,,,,,111.25,,,, +197,1TPH2,203,SER,174.87,58.75,65.1,,,,,,,,,,,,,,,7.704,,,,,,,,,,,,,,,,,,,,,,,,,,112.14,,,, +198,1TPH2,204,THR,172.69,63.88,69.13,,,,,,,,,,,,,,,7.326,,,,,,,,,,,,,,,,,,,,,,,,,,122.03,,,, +199,1TPH2,205,ARG,174.35,57.89,27.65,,,,,,,,,,,,,,,9.338,,,,,,,,,,,,,,,,,,,,,,,,,,128.75,,,, +200,1TPH2,206,ILE,,59.92,37.36,,,,,,,,,,,,,,,9.979,,,,,,,,,,,,,,,,,,,,,,,,,,124.91,,,, +201,1TPH2,208,TYR,176.48,58.09,39.04,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +202,1TPH2,209,GLY,,45.15,,,,,,,,,,,,,,,,9.336,,,,,,,,,,,,,,,,,,,,,,,,,,117.62,,,, +203,1TPH2,211,SER,174.73,58.97,62.18,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +204,1TPH2,212,VAL,173.65,61.17,33.28,,,,,,,,,,,,,,,7.884,,,,,,,,,,,,,,,,,,,,,,,,,,131.52,,,, +205,1TPH2,213,THR,175.21,58.24,72.66,,,,,,,,,,,,,,,9.083,,,,,,,,,,,,,,,,,,,,,,,,,,118.64,,,, +206,1TPH2,214,GLY,175.8,46.42,,,,,,,,,,,,,,,,10.11,,,,,,,,,,,,,,,,,,,,,,,,,,109.19,,,, +207,1TPH2,215,GLY,174.9,45.52,,,,,,,,,,,,,,,,8.083,,,,,,,,,,,,,,,,,,,,,,,,,,106.68,,,, +208,1TPH2,216,ASN,178.93,51.57,38.87,,,,,,,,,,,,,,,7.553,,,,,,,,,,,,,,,,,,,,,,,,,,118.06,,,, +209,1TPH2,217,CYS,176.33,60.41,26.48,,,,,,,,,,,,,,,7.605,,,,,,,,,,,,,,,,,,,,,,,,,,117.83,,,, +210,1TPH2,218,LYS,179.66,60.91,30.52,,,,,,,,,,,,,,,8.55,,,,,,,,,,,,,,,,,,,,,,,,,,125.96,,,, +211,1TPH2,219,GLU,180.77,58.82,28.58,,,,,,,,,,,,,,,8.478,,,,,,,,,,,,,,,,,,,,,,,,,,121.2,,,, +212,1TPH2,220,LEU,177.71,58.29,43.48,,,,,,,,,,,,,,,7.629,,,,,,,,,,,,,,,,,,,,,,,,,,120.64,,,, +213,1TPH2,221,ALA,176.88,53.3,18.56,,,,,,,,,,,,,,,8.484,,,,,,,,,,,,,,,,,,,,,,,,,,117.87,,,, +214,1TPH2,222,SER,175.09,58.63,63.37,,,,,,,,,,,,,,,7.308,,,,,,,,,,,,,,,,,,,,,,,,,,110.48,,,, +215,1TPH2,223,GLN,177.55,54.46,26.38,,,,,,,,,,,,,,,7.408,,,,,,,,,,,,,,,,,,,,,,,,,,121.93,,,, +216,1TPH2,224,HIS,176.41,58.79,29.1,,,,,,,,,,,,,,,8.634,,,,,,,,,,,,,,,,,,,,,,,,,,121.48,,,, +217,1TPH2,225,ASP,174.38,54.4,41.37,,,,,,,,,,,,,,,10.16,,,,,,,,,,,,,,,,,,,,,,,,,,116.27,,,, +218,1TPH2,226,VAL,174.72,62.39,31.27,,,,,,,,,,,,,,,7.049,,,,,,,,,,,,,,,,,,,,,,,,,,120.63,,,, +219,1TPH2,227,ASP,172.07,54.1,41.69,,,,,,,,,,,,,,,8.502,,,,,,,,,,,,,,,,,,,,,,,,,,124.84,,,, +220,1TPH2,228,GLY,173.59,42.71,,,,,,,,,,,,,,,,6.939,,,,,,,,,,,,,,,,,,,,,,,,,,103.64,,,, +221,1TPH2,229,PHE,173.94,54.77,46.31,,,,,,,,,,,,,,,8.283,,,,,,,,,,,,,,,,,,,,,,,,,,114.38,,,, +222,1TPH2,230,LEU,174.72,53.45,41.24,,,,,,,,,,,,,,,8.484,,,,,,,,,,,,,,,,,,,,,,,,,,125.16,,,, +223,1TPH2,231,VAL,175.05,62.47,33.31,,,,,,,,,,,,,,,9.311,,,,,,,,,,,,,,,,,,,,,,,,,,126.42,,,, +224,1TPH2,232,GLY,,43.77,,,,,,,,,,,,,,,,8.606,,,,,,,,,,,,,,,,,,,,,,,,,,116.42,,,, +225,1TPH2,233,GLY,175.75,44.96,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +226,1TPH2,234,ALA,177.57,54.16,17.91,,,,,,,,,,,,,,,8.698,,,,,,,,,,,,,,,,,,,,,,,,,,122.64,,,, +227,1TPH2,235,SER,173.63,59.97,63.38,,,,,,,,,,,,,,,8.427,,,,,,,,,,,,,,,,,,,,,,,,,,112.79,,,, +228,1TPH2,236,LEU,175.9,53.94,41.85,,,,,,,,,,,,,,,6.809,,,,,,,,,,,,,,,,,,,,,,,,,,119.71,,,, +229,1TPH2,237,LYS,174.88,53.29,33.74,,,,,,,,,,,,,,,7.347,,,,,,,,,,,,,,,,,,,,,,,,,,119.69,,,, +230,1TPH2,238,PRO,178.26,65.18,30.61,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +231,1TPH2,239,GLU,176.07,57.46,29.52,,,,,,,,,,,,,,,7.789,,,,,,,,,,,,,,,,,,,,,,,,,,116.08,,,, +232,1TPH2,240,PHE,177.34,59.0,39.05,,,,,,,,,,,,,,,8.415,,,,,,,,,,,,,,,,,,,,,,,,,,122.31,,,, +233,1TPH2,241,VAL,176.33,66.14,31.67,,,,,,,,,,,,,,,7.673,,,,,,,,,,,,,,,,,,,,,,,,,,115.46,,,, +234,1TPH2,242,ASP,178.43,56.86,39.48,,,,,,,,,,,,,,,6.843,,,,,,,,,,,,,,,,,,,,,,,,,,118.14,,,, +235,1TPH2,243,ILE,178.22,64.56,37.69,,,,,,,,,,,,,,,7.407,,,,,,,,,,,,,,,,,,,,,,,,,,120.88,,,, +236,1TPH2,244,ILE,176.88,65.29,36.78,,,,,,,,,,,,,,,7.821,,,,,,,,,,,,,,,,,,,,,,,,,,121.02,,,, +237,1TPH2,245,ASN,176.55,52.41,37.63,,,,,,,,,,,,,,,7.241,,,,,,,,,,,,,,,,,,,,,,,,,,116.98,,,, +238,1TPH2,246,ALA,178.12,55.26,20.31,,,,,,,,,,,,,,,7.374,,,,,,,,,,,,,,,,,,,,,,,,,,121.73,,,, +239,1TPH2,247,LYS,175.8,55.28,30.17,,,,,,,,,,,,,,,8.547,,,,,,,,,,,,,,,,,,,,,,,,,,115.53,,,, +240,1TPH2,248,HIS,179.19,56.67,30.16,,,,,,,,,,,,,,,7.693,,,,,,,,,,,,,,,,,,,,,,,,,,125.06,,,, diff --git a/train_model/test_targets/1TUKA.csv b/train_model/test_targets/1TUKA.csv index 24703db..d4df727 100644 --- a/train_model/test_targets/1TUKA.csv +++ b/train_model/test_targets/1TUKA.csv @@ -1,68 +1,68 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1TUKA,ALA,1,,4.01,,,, -1TUKA,CYS,2,8.83,4.65,,,,119.87 -1TUKA,GLN,3,7.85,4.58,,,,123.77 -1TUKA,ALA,4,8.81,3.62,,,,111.47 -1TUKA,SER,5,8.45,,,,,111.18 -1TUKA,GLN,6,7.51,4.13,,,,120.41 -1TUKA,LEU,7,7.99,4.24,,,,114.61 -1TUKA,ALA,8,7.44,3.86,,,,125.63 -1TUKA,VAL,9,7.54,4.15,,,,111.64 -1TUKA,CYS,10,8.04,4.86,,,,114.51 -1TUKA,ALA,11,7.84,3.73,,,,124.77 -1TUKA,SER,12,8.67,4.19,,,,111.16 -1TUKA,ALA,13,7.91,4.2,,,,128.12 -1TUKA,ILE,14,8.12,3.49,,,,115.53 -1TUKA,LEU,15,8.58,4.2,,,,116.39 -1TUKA,SER,16,7.86,4.58,,,,111.15 -1TUKA,GLY,17,7.93,,,,,111.49 -1TUKA,ALA,18,7.07,4.0,,,,122.91 -1TUKA,LYS,19,8.29,4.25,,,,122.22 -1TUKA,PRO,20,,4.34,,,, -1TUKA,SER,21,8.58,4.34,,,, -1TUKA,GLY,22,8.98,,,,,109.06 -1TUKA,GLU,23,8.43,4.07,,,,122.12 -1TUKA,CYS,24,7.85,4.1,,,,117.72 -1TUKA,CYS,25,8.64,4.58,,,,115.66 -1TUKA,GLY,26,8.66,,,,,127.94 -1TUKA,ASN,27,7.99,4.46,,,,123.65 -1TUKA,LEU,28,8.7,3.94,,,,121.12 -1TUKA,ARG,29,8.24,3.76,,,,116.93 -1TUKA,ALA,30,7.56,4.16,,,,119.88 -1TUKA,GLN,31,7.46,4.32,,,,115.38 -1TUKA,GLN,32,6.87,4.72,,,,119.35 -1TUKA,GLY,33,8.66,,,,,127.46 -1TUKA,CYS,34,8.05,4.33,,,,117.16 -1TUKA,PHE,35,7.07,4.37,,,,118.0 -1TUKA,CYS,36,8.8,4.66,,,,114.59 -1TUKA,GLN,37,7.76,4.04,,,,122.25 -1TUKA,TYR,38,7.71,4.62,,,,119.32 -1TUKA,ALA,39,8.33,4.02,,,,117.21 -1TUKA,LYS,40,7.17,4.29,,,,114.74 -1TUKA,ASP,41,7.59,5.09,,,,121.61 -1TUKA,PRO,42,,4.27,,,, -1TUKA,THR,43,8.13,3.77,,,,115.76 -1TUKA,TYR,44,7.53,4.96,,,,117.44 -1TUKA,GLY,45,7.89,,,,,109.78 -1TUKA,GLN,46,8.92,3.85,,,,117.59 -1TUKA,TYR,47,7.33,3.99,,,,115.53 -1TUKA,ILE,48,7.46,3.6,,,,115.13 -1TUKA,ARG,49,7.82,4.21,,,,114.05 -1TUKA,SER,50,6.89,4.73,,,,115.22 -1TUKA,PRO,51,,4.44,,,, -1TUKA,HIS,52,7.89,4.97,,,,112.81 -1TUKA,ALA,53,7.84,3.9,,,,127.0 -1TUKA,ARG,54,8.39,3.69,,,,117.18 -1TUKA,ASP,55,8.03,4.35,,,,117.49 -1TUKA,THR,56,7.7,3.64,,,,117.79 -1TUKA,LEU,57,7.26,3.6,,,,119.7 -1TUKA,THR,58,8.52,4.04,,,,115.07 -1TUKA,SER,59,8.55,4.22,,,,121.4 -1TUKA,CYS,60,7.43,4.84,,,,116.7 -1TUKA,GLY,61,8.13,,,,,109.99 -1TUKA,LEU,62,7.96,4.54,,,,120.49 -1TUKA,ALA,63,8.24,4.22,,,,123.16 -1TUKA,VAL,64,8.27,4.01,,,,121.53 -1TUKA,PRO,65,,4.43,,,, -1TUKA,HIS,66,8.54,4.62,,,,118.3 -1TUKA,CYS,67,8.19,4.61,,,,126.78 +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1TUKA,1,ALA,,,,,,,,,,,,,,,,,,,4.01,1.42,,,,,,,,,,,,,,,,,,,,,,,,,,,, +1,1TUKA,2,CYS,,,,,,,,,,,,,,,,,,8.83,4.65,,3.06,2.73,,,,,,,,,,,,,,,,,,,,,,119.94,,,, +2,1TUKA,3,GLN,,,,,,,,,,,,,,,,,,7.85,4.58,,2.0,1.81,,,,,,,,,,7.34,6.78,,,,,2.23,2.23,,,,,123.84,,,, +3,1TUKA,4,ALA,,,,,,,,,,,,,,,,,,8.81,3.62,0.85,,,,,,,,,,,,,,,,,,,,,,,,111.54,,,, +4,1TUKA,5,SER,,,,,,,,,,,,,,,,,,8.45,,,3.92,3.87,,,,,,,,,,,,,,,,,,,,,,111.25,,,, +5,1TUKA,6,GLN,,,,,,,,,,,,,,,,,,7.51,4.13,,2.16,1.79,,,,,,,,,,6.81,7.39,,,,,2.3,2.35,,,,,120.48,,,, +6,1TUKA,7,LEU,,,,,,,,,,,,,,,,,,7.99,4.24,,1.65,1.12,0.64,0.53,,,,,,,,,,1.41,,,,,,,,,,114.68,,,, +7,1TUKA,8,ALA,,,,,,,,,,,,,,,,,,7.44,3.86,1.43,,,,,,,,,,,,,,,,,,,,,,,,125.7,,,, +8,1TUKA,9,VAL,,,,,,,,,,,,,,,,,,7.54,4.15,2.21,,,,,,,,,,,,,,,0.92,,,0.85,,,,,,111.71,,,, +9,1TUKA,10,CYS,,,,,,,,,,,,,,,,,,8.04,4.86,,3.08,2.95,,,,,,,,,,,,,,,,,,,,,,114.58,,,, +10,1TUKA,11,ALA,,,,,,,,,,,,,,,,,,7.84,3.73,1.56,,,,,,,,,,,,,,,,,,,,,,,,124.84,,,, +11,1TUKA,12,SER,,,,,,,,,,,,,,,,,,8.67,4.19,,4.7,3.8,,,,,,,,,,,,,,,,,,,,,,111.23,,,, +12,1TUKA,13,ALA,,,,,,,,,,,,,,,,,,7.91,4.2,1.27,,,,,,,,,,,,,,,,,,,,,,,,128.19,,,, +13,1TUKA,14,ILE,,,,,,,,,,,,,,,,,,8.12,3.49,1.84,,,0.62,,,,,,,,,,,,,1.75,1.0,,,,,,,115.6,,,, +14,1TUKA,15,LEU,,,,,,,,,,,,,,,,,,8.58,4.2,,1.89,1.37,0.67,0.39,,,,,,,,,,1.73,,,,,,,,,,116.46,,,, +15,1TUKA,16,SER,,,,,,,,,,,,,,,,,,7.86,4.58,,3.89,3.82,,,,,,,,,,,,,,,,,,,,,,111.22,,,, +16,1TUKA,17,GLY,,,,,,,,,,,,,,,,,,7.93,3.36,,,,,,,,,,,,,,,,,,,,,,,,,111.56,,,, +17,1TUKA,18,ALA,,,,,,,,,,,,,,,,,,7.07,4.0,1.02,,,,,,,,,,,,,,,,,,,,,,,,122.98,,,, +18,1TUKA,19,LYS,,,,,,,,,,,,,,,,,,8.29,4.25,,,,,1.61,,,1.61,,,2.91,2.91,,,,,,,1.42,1.35,,7.42,,,122.29,,,, +19,1TUKA,20,PRO,,,,,,,,,,,,,,,,,,,4.34,,1.84,1.84,,3.7,,,3.86,,,,,,,,,,,2.16,1.96,,,,,,,,, +20,1TUKA,21,SER,,,,,,,,,,,,,,,,,,8.58,4.34,,4.02,4.7,,,,,,,,,,,,,,,,,,,,,,,,,, +21,1TUKA,22,GLY,,,,,,,,,,,,,,,,,,8.98,3.825,,,,,,,,,,,,,,,,,,,,,,,,,109.13,,,, +22,1TUKA,23,GLU,,,,,,,,,,,,,,,,,,8.43,4.07,,2.03,1.8,,,,,,,,,,,,,,,,2.39,2.27,,,,,122.19,,,, +23,1TUKA,24,CYS,,,,,,,,,,,,,,,,,,7.85,4.1,,3.17,2.87,,,,,,,,,,,,,,,,,,,,,,117.79,,,, +24,1TUKA,25,CYS,,,,,,,,,,,,,,,,,,8.64,4.58,,3.09,2.74,,,,,,,,,,,,,,,,,,,,,,115.73,,,, +25,1TUKA,26,GLY,,,,,,,,,,,,,,,,,,8.66,3.8899999999999997,,,,,,,,,,,,,,,,,,,,,,,,,128.01,,,, +26,1TUKA,27,ASN,,,,,,,,,,,,,,,,,,7.99,4.46,,2.7,2.48,,,7.36,6.96,,,,,,,,,,,,,,,,,,123.72,,,, +27,1TUKA,28,LEU,,,,,,,,,,,,,,,,,,8.7,3.94,,2.05,1.29,0.78,0.68,,,,,,,,,,1.98,,,,,,,,,,121.19,,,, +28,1TUKA,29,ARG,,,,,,,,,,,,,,,,,,8.24,3.76,,1.94,1.94,,3.24,,,3.11,7.29,,,,,,,,,,1.62,1.52,,,,,117.0,,,, +29,1TUKA,30,ALA,,,,,,,,,,,,,,,,,,7.56,4.16,1.54,,,,,,,,,,,,,,,,,,,,,,,,119.95,,,, +30,1TUKA,31,GLN,,,,,,,,,,,,,,,,,,7.46,4.32,,2.53,1.76,,,,,,,,,,7.54,6.83,,,,,2.74,2.27,,,,,115.45,,,, +31,1TUKA,32,GLN,,,,,,,,,,,,,,,,,,6.87,4.72,,2.1,2.31,,,,,,,,,,7.67,7.05,,,,,1.77,1.77,,,,,119.42,,,, +32,1TUKA,33,GLY,,,,,,,,,,,,,,,,,,8.66,3.735,,,,,,,,,,,,,,,,,,,,,,,,,127.53,,,, +33,1TUKA,34,CYS,,,,,,,,,,,,,,,,,,8.05,4.33,,2.35,3.0,,,,,,,,,,,,,,,,,,,,,,117.23,,,, +34,1TUKA,35,PHE,,,,,,,,,,,,,,,,,,7.07,4.37,,3.24,3.08,6.99,6.99,,,,,7.15,7.15,,,,,,,,,,,,,,118.07,,,, +35,1TUKA,36,CYS,,,,,,,,,,,,,,,,,,8.8,4.66,,3.06,2.74,,,,,,,,,,,,,,,,,,,,,,114.66,,,, +36,1TUKA,37,GLN,,,,,,,,,,,,,,,,,,7.76,4.04,,2.02,1.96,,,,,,,,,,6.73,7.39,,,,,2.3,2.23,,,,,122.32,,,, +37,1TUKA,38,TYR,,,,,,,,,,,,,,,,,,7.71,4.62,,2.95,2.83,6.74,6.74,,,,,6.58,6.58,,,,,,,,,,,,,,119.39,,,, +38,1TUKA,39,ALA,,,,,,,,,,,,,,,,,,8.33,4.02,1.47,,,,,,,,,,,,,,,,,,,,,,,,117.28,,,, +39,1TUKA,40,LYS,,,,,,,,,,,,,,,,,,7.17,4.29,,1.96,1.79,,,,,,,,2.89,2.89,,,,,,,1.46,1.54,,7.46,,,114.81,,,, +40,1TUKA,41,ASP,,,,,,,,,,,,,,,,,,7.59,5.09,,3.51,2.88,,,,,,,,,,,,,,,,,,,,,,121.68,,,, +41,1TUKA,42,PRO,,,,,,,,,,,,,,,,,,,4.27,,2.35,2.35,,4.16,,,3.95,,,,,,,,,,,2.0,2.0,,,,,,,,, +42,1TUKA,43,THR,,,,,,,,,,,,,,,,,,8.13,3.77,3.12,,,,,,,,,,,,,,,,,,0.72,,,,,,115.83,,,, +43,1TUKA,44,TYR,,,,,,,,,,,,,,,,,,7.53,4.96,,3.41,2.88,7.05,7.05,,,,,6.64,6.64,,,,,,,,,,,,,,117.51,,,, +44,1TUKA,45,GLY,,,,,,,,,,,,,,,,,,7.89,3.875,,,,,,,,,,,,,,,,,,,,,,,,,109.85,,,, +45,1TUKA,46,GLN,,,,,,,,,,,,,,,,,,8.92,3.85,,1.72,1.63,,,,,,,,,,7.09,6.73,,,,,1.85,1.85,,,,,117.66,,,, +46,1TUKA,47,TYR,,,,,,,,,,,,,,,,,,7.33,3.99,,2.81,2.99,6.91,6.91,,,,,6.77,6.77,,,,,,,,,,,,,,115.6,,,, +47,1TUKA,48,ILE,,,,,,,,,,,,,,,,,,7.46,3.6,1.99,,,0.65,,,,,,,,,,,,,1.65,1.65,0.87,,,,,,115.2,,,, +48,1TUKA,49,ARG,,,,,,,,,,,,,,,,,,7.82,4.21,,1.84,1.84,,3.12,,,3.02,7.18,,,,,,,,,,1.65,1.48,,,,,114.12,,,, +49,1TUKA,50,SER,,,,,,,,,,,,,,,,,,6.89,4.73,,4.22,3.98,,,,,,,,,,,,,,,,,,,,,,115.29,,,, +50,1TUKA,51,PRO,,,,,,,,,,,,,,,,,,,4.44,,2.19,2.19,,3.88,,,3.84,,,,,,,,,,,1.4,1.35,,,,,,,,, +51,1TUKA,52,HIS,,,,,,,,,,,,,,,,,,7.89,4.97,,3.31,3.27,,7.06,,,,,8.6,,,,,,,,,,,,,,,112.88,,,, +52,1TUKA,53,ALA,,,,,,,,,,,,,,,,,,7.84,3.9,1.55,,,,,,,,,,,,,,,,,,,,,,,,127.07,,,, +53,1TUKA,54,ARG,,,,,,,,,,,,,,,,,,8.39,3.69,,1.81,1.81,,3.16,,,3.16,7.24,,,,,,,,,,1.67,1.45,,,,,117.25,,,, +54,1TUKA,55,ASP,,,,,,,,,,,,,,,,,,8.03,4.35,,2.84,2.65,,,,,,,,,,,,,,,,,,,,,,117.56,,,, +55,1TUKA,56,THR,,,,,,,,,,,,,,,,,,7.7,3.64,4.24,,,,,,,,,,,,,,,,,,0.92,,,,,,117.86,,,, +56,1TUKA,57,LEU,,,,,,,,,,,,,,,,,,7.26,3.6,,1.38,1.82,0.65,0.54,,,,,,,,,,1.62,,,,,,,,,,119.77,,,, +57,1TUKA,58,THR,,,,,,,,,,,,,,,,,,8.52,4.04,4.22,,,,,,,,,,,,,,,,,,1.21,,,,,,115.14,,,, +58,1TUKA,59,SER,,,,,,,,,,,,,,,,,,8.55,4.22,,3.83,4.04,,,,,,,,,,,,,,,,,,,,,,121.47,,,, +59,1TUKA,60,CYS,,,,,,,,,,,,,,,,,,7.43,4.84,,3.19,2.69,,,,,,,,,,,,,,,,,,,,,,116.77,,,, +60,1TUKA,61,GLY,,,,,,,,,,,,,,,,,,8.13,3.9050000000000002,,,,,,,,,,,,,,,,,,,,,,,,,110.06,,,, +61,1TUKA,62,LEU,,,,,,,,,,,,,,,,,,7.96,4.54,,1.55,1.55,0.81,0.77,,,,,,,,,,1.4,,,,,,,,,,120.56,,,, +62,1TUKA,63,ALA,,,,,,,,,,,,,,,,,,8.24,4.22,1.23,,,,,,,,,,,,,,,,,,,,,,,,123.23,,,, +63,1TUKA,64,VAL,,,,,,,,,,,,,,,,,,8.27,4.01,1.92,,,,,,,,,,,,,,,0.92,,,0.87,,,,,,121.6,,,, +64,1TUKA,65,PRO,,,,,,,,,,,,,,,,,,,4.43,,2.32,2.32,,3.54,,,3.85,,,,,,,,,,,2.05,1.91,,,,,,,,, +65,1TUKA,66,HIS,,,,,,,,,,,,,,,,,,8.54,4.62,,3.17,3.07,,7.22,,,,,8.48,,,,,,,,,,,,,,,118.37,,,, +66,1TUKA,67,CYS,,,,,,,,,,,,,,,,,,8.19,4.61,,3.21,2.52,,,,,,,,,,,,,,,,,,,,,,126.85,,,, diff --git a/train_model/test_targets/1TXXA.csv b/train_model/test_targets/1TXXA.csv index fc4347d..18e3af6 100644 --- a/train_model/test_targets/1TXXA.csv +++ b/train_model/test_targets/1TXXA.csv @@ -1,109 +1,102 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1TXXA,SER,1,,,,,, -1TXXA,ASP,2,,,,,, -1TXXA,LYS,3,,,,,,119.245 -1TXXA,ILE,4,,,,,,120.195 -1TXXA,ILE,5,,,,,,125.945 -1TXXA,HIS,6,,,,,,125.795 -1TXXA,LEU,7,,,,,,124.245 -1TXXA,THR,8,,,,,,107.845 -1TXXA,ASP,9,,,,,,119.495 -1TXXA,ASP,10,,,,,,115.79499999999999 -1TXXA,SER,11,,,,,,116.845 -1TXXA,PHE,12,,,,,,124.945 -1TXXA,ASP,13,,,,,,116.79499999999999 -1TXXA,THR,14,,,,,,111.945 -1TXXA,ASP,15,,,,,,118.14500000000001 -1TXXA,VAL,16,,,,,,112.795 -1TXXA,LEU,17,,,,,,115.89500000000001 -1TXXA,LYS,18,,,,,,114.795 -1TXXA,ALA,19,,,,,,121.995 -1TXXA,ASP,20,,,,,,120.595 -1TXXA,GLY,21,,,,,,108.14500000000001 -1TXXA,ALA,22,,,,,,123.045 -1TXXA,ILE,23,,,,,,123.245 -1TXXA,LEU,24,,,,,,130.09500000000003 -1TXXA,VAL,25,,,,,,126.195 -1TXXA,ASP,26,,,,,,123.995 -1TXXA,PHE,27,,,,,,128.34500000000003 -1TXXA,TRP,28,,,,,,119.445 -1TXXA,ALA,29,,,,,,116.795 -1TXXA,GLU,30,,,,,,120.695 -1TXXA,TRP,31,,,,,,110.945 -1TXXA,CYS,32,,,,,,111.745 -1TXXA,VAL,33,,,,,, -1TXXA,TRP,34,,,,,, -1TXXA,CYS,35,,,,,,111.745 -1TXXA,LYS,36,,,,,,120.845 -1TXXA,MET,37,,,,,,116.89500000000001 -1TXXA,ILE,38,,,,,,113.245 -1TXXA,ALA,39,,,,,,124.79499999999999 -1TXXA,PRO,40,,,,,, -1TXXA,ILE,41,,,,,,116.245 -1TXXA,LEU,42,,,,,,119.045 -1TXXA,ASP,43,,,,,,118.095 -1TXXA,GLU,44,,,,,,117.89500000000001 -1TXXA,ILE,45,,,,,,120.89500000000001 -1TXXA,ALA,46,,,,,,121.945 -1TXXA,ASP,47,,,,,,114.695 -1TXXA,GLU,48,,,,,,120.045 -1TXXA,TYR,49,,,,,,114.945 -1TXXA,GLN,50,,,,,,120.945 -1TXXA,GLY,51,,,,,,114.945 -1TXXA,LYS,52,,,,,,117.64500000000001 -1TXXA,LEU,53,,,,,,118.945 -1TXXA,THR,54,,,,,,122.945 -1TXXA,VAL,55,,,,,,129.345 -1TXXA,ALA,56,,,,,,128.845 -1TXXA,LYS,57,,,,,,117.845 -1TXXA,LEU,58,,,,,,122.995 -1TXXA,ASN,59,,,,,,126.195 -1TXXA,ILE,60,,,,,,122.095 -1TXXA,ASP,61,,,,,,121.545 -1TXXA,GLN,62,,,,,, -1TXXA,ASN,63,,,,,,115.895 -1TXXA,PRO,64,,,,,, -1TXXA,GLY,65,,,,,,111.845 -1TXXA,THR,66,,,,,, -1TXXA,ALA,67,,,,,,123.64500000000001 -1TXXA,PRO,68,,,,,, -1TXXA,LYS,69,,,,,,116.545 -1TXXA,TYR,70,,,,,,114.14500000000001 -1TXXA,GLY,71,,,,,,107.545 -1TXXA,ILE,72,,,,,,118.695 -1TXXA,ARG,73,,,,,,127.595 -1TXXA,GLY,74,,,,,, -1TXXA,ILE,75,,,,,,113.245 -1TXXA,PRO,76,,,,,, -1TXXA,THR,77,,,,,,118.14500000000001 -1TXXA,LEU,78,,,,,,126.545 -1TXXA,LEU,79,,,,,,121.545 -1TXXA,LEU,80,,,,,,124.845 -1TXXA,PHE,81,,,,,,127.945 -1TXXA,LYS,82,,,,,,116.945 -1TXXA,ASN,83,,,,,,123.695 -1TXXA,GLY,84,,,,,,103.895 -1TXXA,GLU,85,,,,,,118.195 -1TXXA,VAL,86,,,,,,122.545 -1TXXA,ALA,87,,,,,,132.79500000000002 -1TXXA,ALA,88,,,,,,116.845 -1TXXA,THR,89,,,,,,114.845 -1TXXA,LYS,90,,,,,,125.695 -1TXXA,VAL,91,,,,,,124.995 -1TXXA,GLY,92,,,,,,112.945 -1TXXA,ALA,93,,,,,,117.845 -1TXXA,LEU,94,,,,,,119.04499999999999 -1TXXA,SER,95,,,,,,120.14500000000001 -1TXXA,LYS,96,,,,,,121.095 -1TXXA,GLY,97,,,,,,104.995 -1TXXA,GLN,98,,,,,,120.29499999999999 -1TXXA,LEU,99,,,,,,122.995 -1TXXA,LYS,100,,,,,,119.245 -1TXXA,GLU,101,,,,,,117.345 -1TXXA,PHE,102,,,,,,119.745 -1TXXA,LEU,103,,,,,,120.595 -1TXXA,ASP,104,,,,,,119.595 -1TXXA,ALA,105,,,,,,117.945 -1TXXA,ASN,106,,,,,,112.695 -1TXXA,LEU,107,,,,,, -1TXXA,ALA,108,,,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1TXXA,3,LYS,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,119.8,,,, +1,1TXXA,4,ILE,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,120.8,,,, +2,1TXXA,5,ILE,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,126.4,,,, +3,1TXXA,6,HIS,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,126.3,,,, +4,1TXXA,7,LEU,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,124.8,,,, +5,1TXXA,8,THR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,108.4,,,, +6,1TXXA,9,ASP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,120.1,,,, +7,1TXXA,10,ASP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,116.4,,,, +8,1TXXA,11,SER,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,117.4,,,, +9,1TXXA,12,PHE,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,125.5,,,, +10,1TXXA,13,ASP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,117.4,,,, +11,1TXXA,14,THR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,112.5,,,, +12,1TXXA,15,ASP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,118.7,,,, +13,1TXXA,16,VAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,113.3,,,, +14,1TXXA,17,LEU,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,116.5,,,, +15,1TXXA,18,LYS,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,115.3,,,, +16,1TXXA,19,ALA,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,122.5,,,, +17,1TXXA,20,ASP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,121.1,,,, +18,1TXXA,21,GLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,108.7,,,, +19,1TXXA,22,ALA,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,123.6,,,, +20,1TXXA,23,ILE,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,123.8,,,, +21,1TXXA,24,LEU,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,130.6,,,, +22,1TXXA,25,VAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,126.8,,,, +23,1TXXA,26,ASP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,124.6,,,, +24,1TXXA,27,PHE,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,128.6,,,, +25,1TXXA,28,TRP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,120.0,,,, +26,1TXXA,29,ALA,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,116.7,,,, +27,1TXXA,30,GLU,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,121.7,,,, +28,1TXXA,31,TRP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,111.7,,,, +29,1TXXA,32,CYS,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,120.8,,,, +30,1TXXA,33,GLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,121.6,,,, +31,1TXXA,35,CYS,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,111.1,,,, +32,1TXXA,36,LYS,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,121.7,,,, +33,1TXXA,37,MET,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,117.7,,,, +34,1TXXA,38,ILE,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,109.8,,,, +35,1TXXA,39,ALA,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,125.4,,,, +36,1TXXA,41,ILE,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,116.7,,,, +37,1TXXA,42,LEU,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,119.6,,,, +38,1TXXA,43,ASP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,118.6,,,, +39,1TXXA,44,GLU,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,118.5,,,, +40,1TXXA,45,ILE,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,121.0,,,, +41,1TXXA,46,ALA,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,122.5,,,, +42,1TXXA,47,ASP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,115.2,,,, +43,1TXXA,48,GLU,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,120.6,,,, +44,1TXXA,49,TYR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,115.5,,,, +45,1TXXA,50,GLN,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,121.5,,,, +46,1TXXA,51,GLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,115.5,,,, +47,1TXXA,52,LYS,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,118.2,,,, +48,1TXXA,53,LEU,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,119.5,,,, +49,1TXXA,54,THR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,123.5,,,, +50,1TXXA,55,VAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,129.9,,,, +51,1TXXA,56,ALA,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,129.4,,,, +52,1TXXA,57,LYS,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,118.4,,,, +53,1TXXA,58,LEU,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,123.5,,,, +54,1TXXA,59,ASN,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,126.7,,,, +55,1TXXA,60,ILE,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,122.4,,,, +56,1TXXA,61,ASP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,122.2,,,, +57,1TXXA,62,GLN,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,116.1,,,, +58,1TXXA,63,ASN,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,116.4,,,, +59,1TXXA,65,GLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,112.4,,,, +60,1TXXA,66,THR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,118.8,,,, +61,1TXXA,67,ALA,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,124.2,,,, +62,1TXXA,69,LYS,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,117.1,,,, +63,1TXXA,70,TYR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,114.7,,,, +64,1TXXA,71,GLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,108.1,,,, +65,1TXXA,72,ILE,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,119.3,,,, +66,1TXXA,73,ARG,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,128.2,,,, +67,1TXXA,74,GLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,108.4,,,, +68,1TXXA,75,ILE,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,113.3,,,, +69,1TXXA,77,THR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,118.7,,,, +70,1TXXA,78,LEU,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,127.0,,,, +71,1TXXA,79,LEU,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,122.0,,,, +72,1TXXA,80,LEU,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,125.4,,,, +73,1TXXA,81,PHE,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,128.5,,,, +74,1TXXA,82,LYS,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,117.5,,,, +75,1TXXA,83,ASN,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,124.2,,,, +76,1TXXA,84,GLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,104.4,,,, +77,1TXXA,85,GLU,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,118.7,,,, +78,1TXXA,86,VAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,123.1,,,, +79,1TXXA,87,ALA,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,133.4,,,, +80,1TXXA,88,ALA,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,117.4,,,, +81,1TXXA,89,THR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,115.4,,,, +82,1TXXA,90,LYS,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,126.2,,,, +83,1TXXA,91,VAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,125.6,,,, +84,1TXXA,92,GLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,113.3,,,, +85,1TXXA,93,ALA,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,118.3,,,, +86,1TXXA,94,LEU,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,119.4,,,, +87,1TXXA,95,SER,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,120.7,,,, +88,1TXXA,96,LYS,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,121.6,,,, +89,1TXXA,97,GLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,105.6,,,, +90,1TXXA,98,GLN,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,120.9,,,, +91,1TXXA,99,LEU,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,123.6,,,, +92,1TXXA,100,LYS,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,119.8,,,, +93,1TXXA,101,GLU,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,117.9,,,, +94,1TXXA,102,PHE,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,120.3,,,, +95,1TXXA,103,LEU,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,121.2,,,, +96,1TXXA,104,ASP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,120.2,,,, +97,1TXXA,105,ALA,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,118.5,,,, +98,1TXXA,106,ASN,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,113.2,,,, +99,1TXXA,107,LEU,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,121.0,,,, +100,1TXXA,108,ALA,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,128.9,,,, diff --git a/train_model/test_targets/1U06A.csv b/train_model/test_targets/1U06A.csv index 05a47c7..cba5fd8 100644 --- a/train_model/test_targets/1U06A.csv +++ b/train_model/test_targets/1U06A.csv @@ -1,56 +1,63 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1U06A,GLU,7,8.67,4.525,,,, -1U06A,LEU,8,8.35,5.41,,,, -1U06A,VAL,9,9.175,5.225,,,, -1U06A,LEU,10,9.02,5.12,,,, -1U06A,ALA,11,9.09,4.605,,,, -1U06A,LEU,12,9.25,3.88,,,, -1U06A,TYR,13,7.1,4.6850000000000005,,,, -1U06A,ASP,14,8.455,4.655,,,, -1U06A,TYR,15,8.655,4.725,,,, -1U06A,GLN,16,7.609999999999999,4.5649999999999995,,,, -1U06A,GLU,17,8.1,4.13,,,, -1U06A,LYS,18,8.53,4.43,,,, -1U06A,SER,19,7.77,4.895,,,, -1U06A,PRO,20,,,,,, -1U06A,ARG,21,8.184999999999999,4.695,,,, -1U06A,GLU,22,,,,,, -1U06A,VAL,23,7.465,4.5649999999999995,,,, -1U06A,THR,24,7.59,5.035,,,, -1U06A,MET,25,9.53,4.905,,,, -1U06A,LYS,26,8.3,4.9,,,, -1U06A,LYS,27,8.855,3.3049999999999997,,,, -1U06A,GLY,28,8.875,,,,, -1U06A,ASP,29,8.445,4.58,,,, -1U06A,ILE,30,8.205,4.995,,,, -1U06A,LEU,31,9.355,5.01,,,, -1U06A,THR,32,8.43,4.62,,,, -1U06A,LEU,33,9.024999999999999,4.4,,,, -1U06A,LEU,34,9.07,4.529999999999999,,,, -1U06A,ASN,35,7.61,4.73,,,, -1U06A,SER,36,9.155000000000001,3.99,,,, -1U06A,THR,37,8.205,3.995,,,, -1U06A,ASN,38,8.725000000000001,4.845000000000001,,,, -1U06A,LYS,39,8.515,4.26,,,, -1U06A,ASP,40,8.395,4.5649999999999995,,,, -1U06A,TRP,41,8.2,5.145,,,, -1U06A,TRP,42,9.45,5.5649999999999995,,,, -1U06A,LYS,43,8.915,4.385,,,, -1U06A,VAL,44,9.375,5.395,,,, -1U06A,GLU,45,8.649999999999999,5.43,,,, -1U06A,VAL,46,8.915,4.5,,,, -1U06A,ASN,47,9.465,4.335,,,, -1U06A,ASP,48,8.73,4.505,,,, -1U06A,ARG,49,8.184999999999999,4.695,,,, -1U06A,GLN,50,8.545,5.545,,,, -1U06A,GLY,51,8.620000000000001,,,,, -1U06A,PHE,52,9.32,5.605,,,, -1U06A,VAL,53,9.07,4.79,,,, -1U06A,PRO,54,,3.74,,,, -1U06A,ALA,55,7.605,2.71,,,, -1U06A,ALA,56,8.02,4.075,,,, -1U06A,TYR,57,7.835,4.765,,,, -1U06A,VAL,58,7.465,5.545,,,, -1U06A,LYS,59,8.655000000000001,4.85,,,, -1U06A,LYS,60,9.254999999999999,4.485,,,, -1U06A,LEU,61,8.51,4.46,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1U06A,1,MET,,,,,,,,,,,,,,,,,,,4.132,,2.169,2.169,,,,,,,,,,,,,,,,2.57,2.619,,,,,,,,, +1,1U06A,2,ASP,,,,,,,,,,,,,,,,,,8.89,4.742,,2.88,2.786,,,,,,,,,,,,,,,,,,,,,,,,,, +2,1U06A,3,GLU,,,,,,,,,,,,,,,,,,8.625,4.458,,2.178,1.963,,,,,,,,,,,,,,,,2.458,2.459,,,,,,,,, +3,1U06A,4,THR,,,,,,,,,,,,,,,,,,8.226,4.289,4.224,,,,,,,,,,,,,,,,,,1.209,,,,,,,,,, +4,1U06A,5,GLY,,,,,,,,,,,,,,,,,,8.432,3.961,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +5,1U06A,6,LYS,,,,,,,,,,,,,,,,,,8.026,4.38,,1.803,1.691,,1.691,,,1.691,,,2.981,2.981,,,,,,,1.403,1.333,,,,,,,,, +6,1U06A,7,GLU,,,,,,,,,,,,,,,,,,8.671,4.521,,2.057,2.017,,,,,,,,,,,,,,,,2.375,2.488,,,,,,,,, +7,1U06A,8,LEU,,,,,,,,,,,,,,,,,,8.353,5.414,,1.337,1.337,0.844,0.775,,,,,,,,,,1.674,,,,,,,,,,,,,, +8,1U06A,9,VAL,,,,,,,,,,,,,,,,,,9.175,5.22,2.021,,,,,,,,,,,,,,,1.05,,,0.817,,,,,,,,,, +9,1U06A,10,LEU,,,,,,,,,,,,,,,,,,9.013,5.111,,1.716,1.395,0.854,0.817,,,,,,,,,,1.238,,,,,,,,,,,,,, +10,1U06A,11,ALA,,,,,,,,,,,,,,,,,,9.09,4.588,1.673,,,,,,,,,,,,,,,,,,,,,,,,,,,, +11,1U06A,12,LEU,,,,,,,,,,,,,,,,,,9.24,3.825,,1.063,0.45,0.609,0.45,,,,,,,,,,1.324,,,,,,,,,,,,,, +12,1U06A,13,TYR,,,,,,,,,,,,,,,,,,7.097,4.745,,3.191,2.326,6.677,6.677,,,,,6.599,6.599,,,,,,,,,,,,,,,,,, +13,1U06A,14,ASP,,,,,,,,,,,,,,,,,,8.502,4.653,,2.977,2.739,,,,,,,,,,,,,,,,,,,,,,,,,, +14,1U06A,15,TYR,,,,,,,,,,,,,,,,,,8.621,4.722,,3.104,2.834,7.235,7.235,,,,,6.895,6.895,,,,,,,,,,,,,,,,,, +15,1U06A,16,GLN,,,,,,,,,,,,,,,,,,7.539,4.574,,1.757,1.809,,,,,,,,,,7.513,6.842,,,,,2.292,2.237,,,,,,,,, +16,1U06A,17,GLU,,,,,,,,,,,,,,,,,,8.087,4.158,,2.249,1.792,,,,,,,,,,,,,,,,2.357,2.357,,,,,,,,, +17,1U06A,18,LYS,,,,,,,,,,,,,,,,,,8.61,4.434,,2.049,2.049,,1.689,,,1.689,,,3.001,3.012,,,,,,,1.629,1.504,,,,,,,,, +18,1U06A,19,SER,,,,,,,,,,,,,,,,,,7.765,4.895,,4.194,3.897,,,,,,,,,,,,,,,,,,,,,,,,,, +19,1U06A,20,PRO,,,,,,,,,,,,,,,,,,,4.532,,1.998,2.478,,3.906,,,3.799,,,,,,,,,,,2.12,2.477,,,,,,,,, +20,1U06A,21,ALA,,,,,,,,,,,,,,,,,,7.573,4.544,1.407,,,,,,,,,,,,,,,,,,,,,,,,,,,, +21,1U06A,22,GLU,,,,,,,,,,,,,,,,,,7.892,5.478,,2.283,2.281,,,,,,,,,,,,,,,,2.749,2.352,,,,,,,,, +22,1U06A,23,VAL,,,,,,,,,,,,,,,,,,7.478,4.581,1.741,,,,,,,,,,,,,,,0.694,,,0.606,,,,,,,,,, +23,1U06A,24,THR,,,,,,,,,,,,,,,,,,7.574,5.036,4.001,,,,,,,,,,,,,,,,,,1.35,,,,,,,,,, +24,1U06A,25,MET,,,,,,,,,,,,,,,,,,9.543,4.902,,2.149,1.925,,,,,,2.16,,,,,,,,,,2.758,2.566,,,,,,,,, +25,1U06A,26,LYS,,,,,,,,,,,,,,,,,,8.243,4.913,,1.745,1.745,,1.662,,,1.662,,,,,,,,,,,1.443,1.443,,,,,,,,, +26,1U06A,27,LYS,,,,,,,,,,,,,,,,,,8.87,3.309,,1.542,1.542,,1.628,,,1.628,,,2.972,2.973,,,,,,,1.137,1.137,,7.478,,,,,,, +27,1U06A,28,GLY,,,,,,,,,,,,,,,,,,8.895,4.0035,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +28,1U06A,29,ASP,,,,,,,,,,,,,,,,,,8.429,4.575,,2.898,2.629,,,,,,,,,,,,,,,,,,,,,,,,,, +29,1U06A,30,ILE,,,,,,,,,,,,,,,,,,8.217,4.982,1.808,,,0.898,,,,,,,,,,,,,1.139,1.139,0.9,,,,,,,,,, +30,1U06A,31,LEU,,,,,,,,,,,,,,,,,,9.35,5.01,,1.628,1.469,0.904,0.904,,,,,,,,,,1.584,,,,,,,,,,,,,, +31,1U06A,32,THR,,,,,,,,,,,,,,,,,,8.412,4.61,4.048,,,,,,,,,,,,,,,,,,1.14,,,,,,,,,, +32,1U06A,33,LEU,,,,,,,,,,,,,,,,,,9.018,4.387,,1.818,1.818,0.385,0.7,,,,,,,,,,1.141,,,,,,,,,,,,,, +33,1U06A,34,LEU,,,,,,,,,,,,,,,,,,9.068,4.518,,1.421,1.14,0.69,0.735,,,,,,,,,,1.421,,,,,,,,,,,,,, +34,1U06A,35,ASN,,,,,,,,,,,,,,,,,,7.566,4.725,,2.805,2.618,,,7.944,7.211,,,,,,,,,,,,,,,,,,,,,, +35,1U06A,36,SER,,,,,,,,,,,,,,,,,,9.169,3.985,,2.9,2.04,,,,,,,,,,,,,,,,,,,,,,,,,, +36,1U06A,37,THR,,,,,,,,,,,,,,,,,,8.205,4.002,4.297,,,,,,,,,,,,,,,,,,1.34,,,,,,,,,, +37,1U06A,38,ASN,,,,,,,,,,,,,,,,,,8.717,4.829,,3.898,2.807,,,7.966,7.53,,,,,,,,,,,,,,,,,,,,,, +38,1U06A,39,LYS,,,,,,,,,,,,,,,,,,8.515,4.261,,1.833,1.797,,1.713,,,1.713,,,3.045,3.045,,,,,,,1.457,1.456,,7.561,,,,,,, +39,1U06A,40,ASP,,,,,,,,,,,,,,,,,,8.457,4.549,,2.887,1.98,,,,,,,,,,,,,,,,,,,,,,,,,, +40,1U06A,41,TRP,,,,,,,,,,,,,,,,,,8.314,5.21,,3.023,2.757,7.045,,,,,,9.863,,6.939,,,,,,,,,7.26,,6.389,6.574,,,,, +41,1U06A,42,TRP,,,,,,,,,,,,,,,,,,9.571,5.567,,2.99,2.813,7.67,,,,,,9.307,,7.115,,,,,,,,,7.223,,7.558,6.727,,,,, +42,1U06A,43,LYS,,,,,,,,,,,,,,,,,,8.866,4.237,,1.469,0.993,,1.308,,,1.308,,,2.618,2.529,,,,,,,0.97,0.135,,7.656,,,,,,, +43,1U06A,44,VAL,,,,,,,,,,,,,,,,,,9.372,5.383,2.106,,,,,,,,,,,,,,,0.824,,,0.777,,,,,,,,,, +44,1U06A,45,GLU,,,,,,,,,,,,,,,,,,8.612,5.414,,1.962,1.858,,,,,,,,,,,,,,,,2.339,2.235,,,,,,,,, +45,1U06A,46,VAL,,,,,,,,,,,,,,,,,,8.916,4.495,2.118,,,,,,,,,,,,,,,1.029,,,0.961,,,,,,,,,, +46,1U06A,47,ASN,,,,,,,,,,,,,,,,,,9.456,4.334,,3.056,2.872,,,7.636,7.013,,,,,,,,,,,,,,,,,,,,,, +47,1U06A,48,ASP,,,,,,,,,,,,,,,,,,8.72,4.511,,3.114,3.0,,,,,,,,,,,,,,,,,,,,,,,,,, +48,1U06A,49,ARG,,,,,,,,,,,,,,,,,,8.186,4.692,,1.896,1.896,,3.307,,,3.307,7.22,,,,,,,,,,1.743,1.674,,,,,,,,, +49,1U06A,50,GLN,,,,,,,,,,,,,,,,,,8.554,5.529,,1.867,1.712,,,,,,,,,,7.186,6.7,,,,,2.241,2.099,,,,,,,,, +50,1U06A,51,GLY,,,,,,,,,,,,,,,,,,8.606,3.933,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +51,1U06A,52,PHE,,,,,,,,,,,,,,,,,,9.384,5.55,,3.004,2.439,7.225,7.225,,,,,7.39,7.39,,,,,,,,,,,7.35,,,,,,, +52,1U06A,53,VAL,,,,,,,,,,,,,,,,,,9.07,4.788,1.803,,,,,,,,,,,,,,,1.146,,,0.691,,,,,,,,,, +53,1U06A,54,PRO,,,,,,,,,,,,,,,,,,,3.88,,1.194,1.345,,2.077,,,2.228,,,,,,,,,,,0.289,0.602,,,,,,,,, +54,1U06A,55,ALA,,,,,,,,,,,,,,,,,,7.735,2.726,-0.041,,,,,,,,,,,,,,,,,,,,,,,,,,,, +55,1U06A,56,ALA,,,,,,,,,,,,,,,,,,8.208,4.118,1.349,,,,,,,,,,,,,,,,,,,,,,,,,,,, +56,1U06A,57,TYR,,,,,,,,,,,,,,,,,,7.923,4.756,,3.351,3.179,6.993,6.993,,,,,6.897,6.897,,,,,,,,,,,,,,,,,, +57,1U06A,58,VAL,,,,,,,,,,,,,,,,,,7.482,5.549,1.928,,,,,,,,,,,,,,,0.824,,,0.775,,,,,,,,,, +58,1U06A,59,LYS,,,,,,,,,,,,,,,,,,8.659,4.847,,1.756,1.756,,1.715,,,1.715,,,2.958,2.958,,,,,,,1.46,1.383,,7.593,,,,,,, +59,1U06A,60,LYS,,,,,,,,,,,,,,,,,,9.246,4.479,,2.056,1.852,,1.755,,,1.684,,,2.846,2.726,,,,,,,1.39,1.39,,,,,,,,, +60,1U06A,61,LEU,,,,,,,,,,,,,,,,,,8.506,4.457,,1.557,1.557,0.878,0.878,,,,,,,,,,1.639,,,,,,,,,,,,,, +61,1U06A,62,ASP,,,,,,,,,,,,,,,,,,8.079,4.532,,2.983,2.983,,,,,,,,,,,,,,,,,,,,,,,,,, diff --git a/train_model/test_targets/1UWXA.csv b/train_model/test_targets/1UWXA.csv index a464466..ced755a 100644 --- a/train_model/test_targets/1UWXA.csv +++ b/train_model/test_targets/1UWXA.csv @@ -1,58 +1,64 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1UWXA,VAL,5,7.97,4.33,,,, -1UWXA,THR,6,8.47,4.54,,,, -1UWXA,THR,7,8.24,4.85,,,, -1UWXA,TYR,8,9.37,5.38,,,, -1UWXA,LYS,9,9.15,5.29,,,, -1UWXA,LEU,10,8.7,5.05,,,, -1UWXA,VAL,11,9.21,4.31,,,, -1UWXA,ILE,12,8.74,4.3,,,, -1UWXA,ASN,13,8.96,5.23,,,, -1UWXA,GLY,14,7.88,,,,, -1UWXA,LYS,15,8.85,4.17,,,, -1UWXA,THR,16,8.65,4.41,,,, -1UWXA,LEU,17,7.93,4.32,,,, -1UWXA,LYS,18,8.06,4.85,,,, -1UWXA,GLY,19,8.3,,,,, -1UWXA,GLU,20,8.4,5.68,,,, -1UWXA,THR,21,8.81,4.78,,,, -1UWXA,THR,22,8.18,5.91,,,, -1UWXA,THR,23,,,,,, -1UWXA,LYS,24,,,,,, -1UWXA,ALA,25,,,,,, -1UWXA,VAL,26,8.7,4.43,,,, -1UWXA,ASP,27,7.41,4.82,,,, -1UWXA,ALA,28,8.45,3.37,,,, -1UWXA,ALA,29,8.14,4.0,,,, -1UWXA,THR,30,8.35,3.76,,,, -1UWXA,ALA,31,7.19,3.19,,,, -1UWXA,GLU,32,8.44,2.64,,,, -1UWXA,LYS,33,7.11,3.82,,,, -1UWXA,VAL,34,7.36,3.66,,,, -1UWXA,PHE,35,8.52,4.85,,,, -1UWXA,LYS,36,9.19,4.18,,,, -1UWXA,GLN,37,7.57,4.11,,,, -1UWXA,TYR,38,8.25,4.33,,,, -1UWXA,ALA,39,9.24,3.84,,,, -1UWXA,ASN,40,8.48,4.53,,,, -1UWXA,ASP,41,8.83,4.21,,,, -1UWXA,ASN,42,7.43,4.72,,,, -1UWXA,GLY,43,7.78,,,,, -1UWXA,VAL,44,8.24,4.12,,,, -1UWXA,ASP,45,8.57,5.0,,,, -1UWXA,GLY,46,8.21,,,,, -1UWXA,GLU,47,8.15,4.84,,,, -1UWXA,TRP,48,9.39,5.37,,,, -1UWXA,THR,49,9.33,4.88,,,, -1UWXA,TYR,50,8.66,5.05,,,, -1UWXA,ASP,51,7.61,4.64,,,, -1UWXA,ASP,52,8.62,4.17,,,, -1UWXA,ALA,53,8.34,4.17,,,, -1UWXA,THR,54,7.02,4.43,,,, -1UWXA,LYS,55,7.88,4.24,,,, -1UWXA,THR,56,7.42,5.5,,,, -1UWXA,PHE,57,10.45,5.69,,,, -1UWXA,THR,58,9.19,5.31,,,, -1UWXA,VAL,59,8.54,4.55,,,, -1UWXA,THR,60,8.48,4.77,,,, -1UWXA,GLU,61,8.29,4.54,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1UWXA,2,THR,,,,,,,,,,,,,,,,,,8.75,4.72,4.18,,,,,,,,,,,,,,,,,,1.33,,,,,,,,,, +1,1UWXA,3,PRO,,,,,,,,,,,,,,,,,,,4.45,,1.97,2.37,,3.79,,,3.95,,,,,,,,,,,2.05,2.05,,,,,,,,, +2,1UWXA,4,ALA,,,,,,,,,,,,,,,,,,8.45,4.41,1.11,,,,,,,,,,,,,,,,,,,,,,,,,,,, +3,1UWXA,5,VAL,,,,,,,,,,,,,,,,,,7.97,4.33,1.91,,,,,,,,,,,,,,,0.87,,,0.87,,,,,,,,,, +4,1UWXA,6,THR,,,,,,,,,,,,,,,,,,8.47,4.54,4.08,,,,,,,,,,,,,,,,,,0.83,,,,,,,,,, +5,1UWXA,7,THR,,,,,,,,,,,,,,,,,,8.24,4.85,3.99,,,,,,,,,,,,,,,,,,1.28,,,,,,,,,, +6,1UWXA,8,TYR,,,,,,,,,,,,,,,,,,9.37,5.38,,3.42,2.95,7.28,7.28,,,,,7.13,7.13,,,,,,,,,,,,,,,,,, +7,1UWXA,9,LYS,,,,,,,,,,,,,,,,,,9.15,5.29,,1.99,2.02,,1.64,,,1.64,,,2.85,2.88,,,,,,,1.5,1.41,,,,,,,,, +8,1UWXA,10,LEU,,,,,,,,,,,,,,,,,,8.7,5.05,,1.19,0.95,0.44,0.54,,,,,,,,,,0.86,,,,,,,,,,,,,, +9,1UWXA,11,VAL,,,,,,,,,,,,,,,,,,9.21,4.31,2.0,,,,,,,,,,,,,,,0.88,,,0.88,,,,,,,,,, +10,1UWXA,12,ILE,,,,,,,,,,,,,,,,,,8.74,4.3,1.65,,,0.69,,,,,,,,,,,,,1.41,1.41,0.76,,,,,,,,,, +11,1UWXA,13,ASN,,,,,,,,,,,,,,,,,,8.96,5.23,,2.6,2.95,,,7.21,6.85,,,,,,,,,,,,,,,,,,,,,, +12,1UWXA,14,GLY,,,,,,,,,,,,,,,,,,7.88,4.23,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +13,1UWXA,15,LYS,,,,,,,,,,,,,,,,,,8.85,4.17,,1.88,1.88,,1.76,,,1.76,,,3.03,3.03,,,,,,,1.51,1.51,,,,,,,,, +14,1UWXA,16,THR,,,,,,,,,,,,,,,,,,8.65,4.41,4.22,,,,,,,,,,,,,,,,,,1.2,,,,,,,,,, +15,1UWXA,17,LEU,,,,,,,,,,,,,,,,,,7.93,4.32,,1.71,1.71,0.86,0.93,,,,,,,,,,1.43,,,,,,,,,,,,,, +16,1UWXA,18,LYS,,,,,,,,,,,,,,,,,,8.06,4.85,,1.79,1.86,,1.79,,,1.79,,,3.04,3.04,,,,,,,1.53,1.53,,,,,,,,, +17,1UWXA,19,GLY,,,,,,,,,,,,,,,,,,8.3,4.234999999999999,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +18,1UWXA,20,GLU,,,,,,,,,,,,,,,,,,8.4,5.68,,2.02,2.07,,,,,,,,,,,,,,,,2.31,2.35,,,,,,,,, +19,1UWXA,21,THR,,,,,,,,,,,,,,,,,,8.81,4.78,4.02,,,,,,,,,,,,,,,,,,0.63,,,,,,,,,, +20,1UWXA,22,THR,,,,,,,,,,,,,,,,,,8.18,5.91,4.4,,,,,,,,,,,,,,,,,,1.25,,,,,,,,,, +21,1UWXA,23,THR,,,,,,,,,,,,,,,,,,9.1,4.71,3.91,,,,,,,,,,,,,,,,,,0.52,,,,,,,,,, +22,1UWXA,24,GLU,,,,,,,,,,,,,,,,,,8.08,5.5,,1.79,2.05,,,,,,,,,,,,,,,,2.35,2.41,,,,,,,,, +23,1UWXA,25,ALA,,,,,,,,,,,,,,,,,,9.39,5.03,1.43,,,,,,,,,,,,,,,,,,,,,,,,,,,, +24,1UWXA,26,VAL,,,,,,,,,,,,,,,,,,8.7,4.43,2.28,,,,,,,,,,,,,,,1.05,,,1.05,,,,,,,,,, +25,1UWXA,27,ASP,,,,,,,,,,,,,,,,,,7.41,4.82,,3.08,3.08,,,,,,,,,,,,,,,,,,,,,,,,,, +26,1UWXA,28,ALA,,,,,,,,,,,,,,,,,,8.45,3.37,1.23,,,,,,,,,,,,,,,,,,,,,,,,,,,, +27,1UWXA,29,ALA,,,,,,,,,,,,,,,,,,8.14,4.0,1.35,,,,,,,,,,,,,,,,,,,,,,,,,,,, +28,1UWXA,30,THR,,,,,,,,,,,,,,,,,,8.35,3.76,4.06,,,,,,,,,,,,,,,,,,1.28,,,,,,,,,, +29,1UWXA,31,ALA,,,,,,,,,,,,,,,,,,7.19,3.19,0.61,,,,,,,,,,,,,,,,,,,,,,,,,,,, +30,1UWXA,32,GLU,,,,,,,,,,,,,,,,,,8.44,2.64,,1.73,1.82,,,,,,,,,,,,,,,,1.57,1.92,,,,,,,,, +31,1UWXA,33,LYS,,,,,,,,,,,,,,,,,,7.11,3.82,,1.88,1.88,,1.57,,,1.65,,,2.94,2.94,,,,,,,1.36,1.36,,,,,,,,, +32,1UWXA,34,VAL,,,,,,,,,,,,,,,,,,7.36,3.66,1.83,,,,,,,,,,,,,,,0.96,,,0.85,,,,,,,,,, +33,1UWXA,35,PHE,,,,,,,,,,,,,,,,,,8.52,4.85,,2.92,3.46,6.58,6.58,,,,,7.06,7.06,,,,,,,,,,,7.21,,,,,,, +34,1UWXA,36,LYS,,,,,,,,,,,,,,,,,,9.19,4.18,,1.72,1.72,,1.75,,,1.75,,,3.05,3.05,,,,,,,1.6,1.6,,,,,,,,, +35,1UWXA,37,GLN,,,,,,,,,,,,,,,,,,7.57,4.11,,2.26,2.3,,,,,,,,,,6.95,7.89,,,,,2.47,2.5,,,,,,,,, +36,1UWXA,38,TYR,,,,,,,,,,,,,,,,,,8.25,4.33,,3.37,3.37,7.01,7.01,,,,,6.73,6.73,,,,,,,,,,,,,,,,,, +37,1UWXA,39,ALA,,,,,,,,,,,,,,,,,,9.24,3.84,1.87,,,,,,,,,,,,,,,,,,,,,,,,,,,, +38,1UWXA,40,ASN,,,,,,,,,,,,,,,,,,8.48,4.53,,2.98,3.0,,,7.14,7.79,,,,,,,,,,,,,,,,,,,,,, +39,1UWXA,41,ASP,,,,,,,,,,,,,,,,,,8.83,4.21,,2.83,2.71,,,,,,,,,,,,,,,,,,,,,,,,,, +40,1UWXA,42,ASN,,,,,,,,,,,,,,,,,,7.43,4.72,,2.11,2.77,,,6.56,6.75,,,,,,,,,,,,,,,,,,,,,, +41,1UWXA,43,GLY,,,,,,,,,,,,,,,,,,7.78,3.98,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +42,1UWXA,44,VAL,,,,,,,,,,,,,,,,,,8.24,4.12,1.88,,,,,,,,,,,,,,,0.83,,,0.73,,,,,,,,,, +43,1UWXA,45,ASP,,,,,,,,,,,,,,,,,,8.57,5.0,,2.82,2.71,,,,,,,,,,,,,,,,,,,,,,,,,, +44,1UWXA,46,GLY,,,,,,,,,,,,,,,,,,8.21,4.04,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +45,1UWXA,47,GLU,,,,,,,,,,,,,,,,,,8.15,4.84,,2.05,2.16,,,,,,,,,,,,,,,,2.41,2.48,,,,,,,,, +46,1UWXA,48,TRP,,,,,,,,,,,,,,,,,,9.39,5.37,,3.22,3.34,7.6,,,,,,10.55,,7.6,,,,,,,,,6.77,,7.33,6.65,,,,, +47,1UWXA,49,THR,,,,,,,,,,,,,,,,,,9.33,4.88,4.31,,,,,,,,,,,,,,,,,,1.26,,,,,,,,,, +48,1UWXA,50,TYR,,,,,,,,,,,,,,,,,,8.66,5.05,,2.6,2.93,6.05,6.05,,,,,6.47,6.47,,,,,,,,,,,,,,,,,, +49,1UWXA,51,ASP,,,,,,,,,,,,,,,,,,7.61,4.64,,2.69,2.34,,,,,,,,,,,,,,,,,,,,,,,,,, +50,1UWXA,52,ASP,,,,,,,,,,,,,,,,,,8.62,4.17,,2.6,2.88,,,,,,,,,,,,,,,,,,,,,,,,,, +51,1UWXA,53,ALA,,,,,,,,,,,,,,,,,,8.34,4.17,1.55,,,,,,,,,,,,,,,,,,,,,,,,,,,, +52,1UWXA,54,THR,,,,,,,,,,,,,,,,,,7.02,4.43,4.43,,,,,,,,,,,,,,,,,,1.04,,,,,,,,,, +53,1UWXA,55,LYS,,,,,,,,,,,,,,,,,,7.88,4.24,,2.08,2.08,,,,,,,,,,,,,,,,1.91,1.91,,,,,,,,, +54,1UWXA,56,THR,,,,,,,,,,,,,,,,,,7.42,5.5,3.79,,,,,,,,,,,,,,,,,,1.01,,,,,,,,,, +55,1UWXA,57,PHE,,,,,,,,,,,,,,,,,,10.45,5.69,,3.23,3.34,7.74,7.74,,,,,7.11,7.11,,,,,,,,,,,6.96,,,,,,, +56,1UWXA,58,THR,,,,,,,,,,,,,,,,,,9.19,5.31,3.85,,,,,,,,,,,,,,,,,,0.98,,,,,,,,,, +57,1UWXA,59,VAL,,,,,,,,,,,,,,,,,,8.54,4.55,0.05,,,,,,,,,,,,,,,0.36,,,0.42,,,,,,,,,, +58,1UWXA,60,THR,,,,,,,,,,,,,,,,,,8.48,4.77,3.93,,,,,,,,,,,,,,,,,,1.24,,,,,,,,,, +59,1UWXA,61,GLU,,,,,,,,,,,,,,,,,,8.29,4.54,,2.09,2.21,,,,,,,,,,,,,,,,2.4,2.48,,,,,,,,, +60,1UWXA,62,LYS,,,,,,,,,,,,,,,,,,8.73,4.63,,1.89,1.9,,1.76,,,1.76,,,3.04,3.04,,,,,,,1.57,1.57,,,,,,,,, +61,1UWXA,63,PRO,,,,,,,,,,,,,,,,,,,4.46,,2.0,2.32,,3.75,,,3.95,,,,,,,,,,,2.11,2.11,,,,,,,,, +62,1UWXA,64,GLU,,,,,,,,,,,,,,,,,,7.99,4.22,,1.96,2.14,,,,,,,,,,,,,,,,2.38,2.41,,,,,,,,, diff --git a/train_model/test_targets/1V6PB.csv b/train_model/test_targets/1V6PB.csv index 017b1d7..aeaa3dc 100644 --- a/train_model/test_targets/1V6PB.csv +++ b/train_model/test_targets/1V6PB.csv @@ -1,63 +1,61 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1V6PB,LEU,1,,,,,, -1V6PB,GLU,2,8.26,5.2,,,, -1V6PB,CYS,3,8.66,5.04,,,, -1V6PB,HIS,4,9.76,5.51,,,, -1V6PB,ASN,5,8.28,4.88,,,, -1V6PB,GLN,6,9.33,3.11,,,, -1V6PB,GLN,7,7.73,4.42,,,, -1V6PB,SER,8,8.41,4.69,,,, -1V6PB,SER,9,7.76,4.45,,,, -1V6PB,GLN,10,9.24,4.85,,,, -1V6PB,THR,11,8.36,4.28,,,, -1V6PB,PRO,12,,,,,, -1V6PB,THR,13,,4.82,,,, -1V6PB,THR,14,8.96,4.96,,,, -1V6PB,THR,15,8.73,4.66,,,, -1V6PB,GLY,16,8.35,,,,, -1V6PB,CYS,17,8.4,5.11,,,, -1V6PB,SER,18,8.9,4.54,,,, -1V6PB,GLY,19,8.83,,,,, -1V6PB,GLY,20,8.66,,,,, -1V6PB,GLU,21,7.78,4.45,,,, -1V6PB,THR,22,8.44,4.42,,,, -1V6PB,ASN,23,8.01,5.62,,,, -1V6PB,CYS,24,9.17,5.69,,,, -1V6PB,TYR,25,8.89,6.23,,,, -1V6PB,LYS,26,8.88,5.14,,,, -1V6PB,LYS,27,9.92,5.67,,,, -1V6PB,ARG,28,9.38,5.94,,,, -1V6PB,TRP,29,8.96,5.27,,,, -1V6PB,ARG,30,8.78,4.38,,,, -1V6PB,ASP,31,8.39,4.88,,,, -1V6PB,HIS,32,8.84,4.31,,,, -1V6PB,ARG,33,8.4,4.28,,,, -1V6PB,GLY,34,7.7,,,,, -1V6PB,TYR,35,8.54,4.87,,,, -1V6PB,ARG,36,8.97,4.22,,,, -1V6PB,THR,37,7.79,5.65,,,, -1V6PB,GLU,38,9.59,4.98,,,, -1V6PB,ARG,39,8.78,4.29,,,, -1V6PB,GLY,40,,,,,, -1V6PB,CYS,41,8.71,5.36,,,, -1V6PB,GLY,42,9.33,,,,, -1V6PB,CYS,43,8.1,4.96,,,, -1V6PB,PRO,44,,,,,, -1V6PB,SER,45,7.98,4.37,,,, -1V6PB,VAL,46,8.25,4.39,,,, -1V6PB,LYS,47,,,,,, -1V6PB,ASN,48,8.37,4.48,,,, -1V6PB,GLY,49,8.75,,,,, -1V6PB,ILE,50,7.69,4.49,,,, -1V6PB,GLU,51,8.67,4.71,,,, -1V6PB,ILE,52,8.76,5.37,,,, -1V6PB,ASN,53,8.66,5.14,,,, -1V6PB,CYS,54,9.25,5.96,,,, -1V6PB,CYS,55,9.39,5.37,,,, -1V6PB,THR,56,8.54,5.11,,,, -1V6PB,THR,57,,4.79,,,, -1V6PB,ASP,58,7.92,4.86,,,, -1V6PB,ARG,59,9.15,4.59,,,, -1V6PB,CYS,60,8.48,4.67,,,, -1V6PB,ASN,61,7.96,4.29,,,, -1V6PB,ASN,62,7.66,4.12,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1V6PB,1,LEU,,,,,,,,,,,,,,,,,,,,,,,0.73,0.61,,,,,,,,,,1.46,,,,,,,,,,,,,, +1,1V6PB,2,GLU,,,,,,,,,,,,,,,,,,8.26,5.2,,1.75,1.75,,,,,,,,,,,,,,,,,,,,,,,,,, +2,1V6PB,3,CYS,,,,,,,,,,,,,,,,,,8.66,5.04,,2.97,2.35,,,,,,,,,,,,,,,,,,,,,,,,,, +3,1V6PB,4,HIS,,,,,,,,,,,,,,,,,,9.76,5.51,,2.87,3.86,,,,,,,,,,,,,,,,,,,,,,,,,, +4,1V6PB,5,ASN,,,,,,,,,,,,,,,,,,8.28,4.88,,2.27,2.7,,,,,,,,,,,,,,,,,,,,,,,,,, +5,1V6PB,6,GLN,,,,,,,,,,,,,,,,,,9.33,3.11,,1.96,1.96,,,,,,,,,,,,,,,,,,,,,,,,,, +6,1V6PB,7,GLN,,,,,,,,,,,,,,,,,,7.73,4.42,,1.65,1.65,,,,,,,,,,,,,,,,,,,,,,,,,, +7,1V6PB,8,SER,,,,,,,,,,,,,,,,,,8.41,4.69,,4.04,4.04,,,,,,,,,,,,,,,,,,,,,,,,,, +8,1V6PB,9,SER,,,,,,,,,,,,,,,,,,7.76,4.45,,3.83,3.38,,,,,,,,,,,,,,,,,,,,,,,,,, +9,1V6PB,10,GLN,,,,,,,,,,,,,,,,,,9.24,4.85,,2.29,2.29,,,,,,,,,,,,,,,,,,,,,,,,,, +10,1V6PB,11,THR,,,,,,,,,,,,,,,,,,8.36,4.28,3.99,,,,,,,,,,,,,,,,,,1.3,,,,,,,,,, +11,1V6PB,12,PRO,,,,,,,,,,,,,,,,,,,,,,,,3.63,,,4.02,,,,,,,,,,,1.76,2.07,,,,,,,,, +12,1V6PB,13,THR,,,,,,,,,,,,,,,,,,,4.82,4.54,,,,,,,,,,,,,,,,,,1.23,,,,,,,,,, +13,1V6PB,14,THR,,,,,,,,,,,,,,,,,,8.96,4.96,3.78,,,,,,,,,,,,,,,,,,0.75,,,,,,,,,, +14,1V6PB,15,THR,,,,,,,,,,,,,,,,,,8.73,4.66,3.87,,,,,,,,,,,,,,,,,,1.06,,,,,,,,,, +15,1V6PB,16,GLY,,,,,,,,,,,,,,,,,,8.35,4.09,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +16,1V6PB,17,CYS,,,,,,,,,,,,,,,,,,8.4,5.11,,2.89,3.55,,,,,,,,,,,,,,,,,,,,,,,,,, +17,1V6PB,18,SER,,,,,,,,,,,,,,,,,,8.9,4.54,,3.98,3.98,,,,,,,,,,,,,,,,,,,,,,,,,, +18,1V6PB,19,GLY,,,,,,,,,,,,,,,,,,8.83,3.9400000000000004,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +19,1V6PB,20,GLY,,,,,,,,,,,,,,,,,,8.66,3.945,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +20,1V6PB,21,GLU,,,,,,,,,,,,,,,,,,7.78,4.45,,2.27,2.27,,,,,,,,,,,,,,,,,,,,,,,,,, +21,1V6PB,22,THR,,,,,,,,,,,,,,,,,,8.44,4.42,4.45,,,,,,,,,,,,,,,,,,1.26,,,,,,,,,, +22,1V6PB,23,ASN,,,,,,,,,,,,,,,,,,8.01,5.62,,2.41,2.71,,,,,,,,,,,,,,,,,,,,,,,,,, +23,1V6PB,24,CYS,,,,,,,,,,,,,,,,,,9.17,5.69,,3.29,2.81,,,,,,,,,,,,,,,,,,,,,,,,,, +24,1V6PB,25,TYR,,,,,,,,,,,,,,,,,,8.89,6.23,,2.88,3.89,6.75,6.75,,,,,6.52,6.52,,,,,,,,,,,,,,,,,, +25,1V6PB,26,LYS,,,,,,,,,,,,,,,,,,8.88,5.14,,1.95,1.95,,,,,,,,,,,,,,,,,,,,,,,,,, +26,1V6PB,27,LYS,,,,,,,,,,,,,,,,,,9.92,5.67,,1.88,2.04,,,,,,,,,,,,,,,,,,,,,,,,,, +27,1V6PB,28,ARG,,,,,,,,,,,,,,,,,,9.38,5.94,,1.7,1.88,,2.9,,,2.9,6.96,,,,,,,,,,1.18,1.18,,,,,,,,, +28,1V6PB,29,TRP,,,,,,,,,,,,,,,,,,8.96,5.27,,3.41,3.53,7.09,,,,,,10.29,,7.36,,,,,,,,,7.1,,7.43,6.85,,,,, +29,1V6PB,30,ARG,,,,,,,,,,,,,,,,,,8.78,4.38,,1.85,1.85,,,,,,,,,,,,,,,,,,,,,,,,,, +30,1V6PB,31,ASP,,,,,,,,,,,,,,,,,,8.39,4.88,,2.68,2.84,,,,,,,,,,,,,,,,,,,,,,,,,, +31,1V6PB,32,HIS,,,,,,,,,,,,,,,,,,8.84,4.31,,3.37,3.43,,,,,,,,,,,,,,,,,,,,,,,,,, +32,1V6PB,33,ARG,,,,,,,,,,,,,,,,,,8.4,4.28,,1.79,1.96,,3.2,,,3.2,7.23,,,,,,,,,,1.55,1.55,,,,,,,,, +33,1V6PB,34,GLY,,,,,,,,,,,,,,,,,,7.7,4.005,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +34,1V6PB,35,TYR,,,,,,,,,,,,,,,,,,8.54,4.87,,4.7,4.7,6.95,6.95,,,,,6.79,6.79,,,,,,,,,,,,,,,,,, +35,1V6PB,36,ARG,,,,,,,,,,,,,,,,,,8.97,4.22,,1.69,1.69,,,,,,,,,,,,,,,,,,,,,,,,,, +36,1V6PB,37,THR,,,,,,,,,,,,,,,,,,7.79,5.65,3.82,,,,,,,,,,,,,,,,,,1.17,,,,,,,,,, +37,1V6PB,38,GLU,,,,,,,,,,,,,,,,,,9.59,4.98,,2.3,2.43,,,,,,,,,,,,,,,,,,,,,,,,,, +38,1V6PB,39,ARG,,,,,,,,,,,,,,,,,,8.78,4.29,,1.98,1.98,,,,,,,,,,,,,,,,,,,,,,,,,, +39,1V6PB,40,GLY,,,,,,,,,,,,,,,,,,,3.885,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +40,1V6PB,41,CYS,,,,,,,,,,,,,,,,,,8.71,5.36,,2.94,3.3,,,,,,,,,,,,,,,,,,,,,,,,,, +41,1V6PB,42,GLY,,,,,,,,,,,,,,,,,,9.33,4.09,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +42,1V6PB,43,CYS,,,,,,,,,,,,,,,,,,8.1,4.96,,2.66,2.88,,,,,,,,,,,,,,,,,,,,,,,,,, +43,1V6PB,45,SER,,,,,,,,,,,,,,,,,,7.98,4.37,,3.74,3.81,,,,,,,,,,,,,,,,,,,,,,,,,, +44,1V6PB,46,VAL,,,,,,,,,,,,,,,,,,8.25,4.39,2.08,,,,,,,,,,,,,,,0.78,,,0.85,,,,,,,,,, +45,1V6PB,48,ASN,,,,,,,,,,,,,,,,,,8.37,4.48,,2.81,2.81,,,,,,,,,,,,,,,,,,,,,,,,,, +46,1V6PB,49,GLY,,,,,,,,,,,,,,,,,,8.75,4.035,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +47,1V6PB,50,ILE,,,,,,,,,,,,,,,,,,7.69,4.49,1.94,,,0.58,,,,,,,,,,,,,1.4,1.4,0.87,,,,,,,,,, +48,1V6PB,51,GLU,,,,,,,,,,,,,,,,,,8.67,4.71,,2.22,2.22,,,,,,,,,,,,,,,,,,,,,,,,,, +49,1V6PB,52,ILE,,,,,,,,,,,,,,,,,,8.76,5.37,1.66,,,0.72,,,,,,,,,,,,,1.24,1.51,0.95,,,,,,,,,, +50,1V6PB,53,ASN,,,,,,,,,,,,,,,,,,8.66,5.14,,2.64,2.8,,,,,,,,,,,,,,,,,,,,,,,,,, +51,1V6PB,54,CYS,,,,,,,,,,,,,,,,,,9.25,5.96,,3.18,3.57,,,,,,,,,,,,,,,,,,,,,,,,,, +52,1V6PB,55,CYS,,,,,,,,,,,,,,,,,,9.39,5.37,,3.4,3.74,,,,,,,,,,,,,,,,,,,,,,,,,, +53,1V6PB,56,THR,,,,,,,,,,,,,,,,,,8.54,5.11,4.8,,,,,,,,,,,,,,,,,,1.23,,,,,,,,,, +54,1V6PB,57,THR,,,,,,,,,,,,,,,,,,,4.79,4.32,,,,,,,,,,,,,,,,,,1.22,,,,,,,,,, +55,1V6PB,58,ASP,,,,,,,,,,,,,,,,,,7.92,4.86,,2.99,3.18,,,,,,,,,,,,,,,,,,,,,,,,,, +56,1V6PB,59,ARG,,,,,,,,,,,,,,,,,,9.15,4.59,,1.98,1.98,,,,,,,,,,,,,,,,,,,,,,,,,, +57,1V6PB,60,CYS,,,,,,,,,,,,,,,,,,8.48,4.67,,2.74,2.92,,,,,,,,,,,,,,,,,,,,,,,,,, +58,1V6PB,61,ASN,,,,,,,,,,,,,,,,,,7.96,4.29,,2.1,2.1,,,,,,,,,,,,,,,,,,,,,,,,,, +59,1V6PB,62,ASN,,,,,,,,,,,,,,,,,,7.66,4.12,,2.5,2.61,,,,,,,,,,,,,,,,,,,,,,,,,, diff --git a/train_model/test_targets/1VB0A.csv b/train_model/test_targets/1VB0A.csv index 9f25f25..f0111b4 100644 --- a/train_model/test_targets/1VB0A.csv +++ b/train_model/test_targets/1VB0A.csv @@ -1,62 +1,62 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1VB0A,LEU,1,,,171.21,54.34,43.44,39.84 -1VB0A,GLU,2,,,175.31,54.54,30.94, -1VB0A,CYS,3,,,175.31,51.44,40.64,120.84 -1VB0A,HIS,4,,,176.61,57.24,28.54,120.24 -1VB0A,ASN,5,,,173.51,51.84,38.04,115.44 -1VB0A,GLN,6,,,174.61,55.84,26.74,126.04 -1VB0A,GLN,7,,,176.81,54.24,31.04, -1VB0A,SER,8,,,174.91,60.34,62.84,114.64 -1VB0A,SER,9,,,174.01,56.84,63.14,119.24 -1VB0A,GLN,10,,,,,, -1VB0A,THR,11,,,,,, -1VB0A,PRO,12,,,,,, -1VB0A,THR,13,,,175.51,60.34,73.14,113.84 -1VB0A,THR,14,,,173.21,60.24,72.44,114.94 -1VB0A,LYS,15,,,174.01,54.14,36.14,120.64 -1VB0A,THR,16,,,174.51,62.84,69.14,119.34 -1VB0A,CYS,17,,,175.01,53.04,39.54,125.74 -1VB0A,SER,18,,,175.01,58.04,62.94,120.14 -1VB0A,GLY,19,,,174.11,45.14,,112.24 -1VB0A,GLU,20,,,175.81,55.74,31.04,117.14 -1VB0A,THR,21,,,174.01,61.54,69.54,109.14 -1VB0A,ASN,22,,,173.71,52.44,44.54, -1VB0A,CYS,23,,,174.61,52.74,39.74,115.84 -1VB0A,TYR,24,,,175.11,56.34,41.94,112.74 -1VB0A,LYS,25,,,172.51,56.24,37.44,126.34 -1VB0A,LYS,26,,,174.41,54.14,38.64,131.94 -1VB0A,TRP,27,,,173.31,57.44,34.44,124.94 -1VB0A,TRP,28,,,172.11,57.04,32.24,121.24 -1VB0A,SER,29,,,173.71,56.74,66.04,112.44 -1VB0A,ASP,30,,,176.51,52.04,41.84,124.04 -1VB0A,HIS,31,,,175.11,58.24,28.64,116.74 -1VB0A,ARG,32,,,175.51,56.24,30.34,117.14 -1VB0A,GLY,33,,,172.81,46.64,,106.94 -1VB0A,THR,34,,,171.31,62.34,70.74,118.24 -1VB0A,ILE,35,,,173.31,60.34,40.74,130.14 -1VB0A,ILE,36,,,175.51,59.34,41.44,120.44 -1VB0A,GLU,37,,,,53.94,32.24,126.84 -1VB0A,ARG,38,,,175.41,53.74,34.84,122.54 -1VB0A,GLY,39,,,172.01,46.64,,103.84 -1VB0A,CYS,40,,,174.61,56.84,45.14,118.54 -1VB0A,GLY,41,,,170.91,43.54,,110.94 -1VB0A,CYS,42,,,171.11,53.44,37.74,112.84 -1VB0A,PRO,43,,,174.81,62.44,32.44,138.74 -1VB0A,LYS,44,,,177.61,55.64,32.54,116.84 -1VB0A,VAL,45,,,175.31,58.44,35.54,116.54 -1VB0A,LYS,46,,,173.41,55.64,31.54,122.84 -1VB0A,PRO,47,,,177.51,63.84,31.74,134.24 -1VB0A,GLY,48,,,,45.14,,112.14 -1VB0A,VAL,49,,,174.11,63.04,31.84,122.24 -1VB0A,ASN,50,,,172.81,53.54,38.64,124.44 -1VB0A,LEU,51,,,175.31,54.54,47.14,121.24 -1VB0A,ASN,52,,,174.11,52.94,42.74,125.04 -1VB0A,CYS,53,,,172.21,53.64,43.54,122.54 -1VB0A,CYS,54,,,,,, -1VB0A,THR,55,,,,,, -1VB0A,THR,56,,,,,, -1VB0A,ASP,57,,,177.51,56.04,41.34,119.14 -1VB0A,ARG,58,,,175.41,58.34,26.64,113.64 -1VB0A,CYS,59,,,174.21,57.24,45.24,113.14 -1VB0A,ASN,60,,,173.41,52.94,36.74,121.34 -1VB0A,ASN,61,,,177.71,56.24,41.34,121.54 +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1VB0A,1,LEU,171.2,54.2,43.3,,26.4,22.1,,,,,26.4,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,40.2,,,, +1,1VB0A,2,GLU,175.3,54.4,30.8,180.6,,,,,,,33.6,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +2,1VB0A,3,CYS,175.3,51.3,40.5,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,121.2,,,, +3,1VB0A,4,HIS,176.6,57.1,28.4,,,120.4,,138.6,,,130.1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,120.6,,,, +4,1VB0A,5,ASN,173.5,51.7,37.9,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,115.8,,,, +5,1VB0A,6,GLN,174.6,55.7,26.6,182.1,,,,,,,32.9,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,126.4,,,, +6,1VB0A,7,GLN,176.8,54.1,30.9,183.2,,,,,,,34.3,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +7,1VB0A,8,SER,174.9,60.2,62.7,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,115.0,,,, +8,1VB0A,9,SER,174.0,56.7,63.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,119.6,,,, +9,1VB0A,10,GLN,172.4,55.7,28.1,179.8,,,,,,,34.7,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,120.5,,,, +10,1VB0A,11,PRO,175.4,61.6,30.8,50.1,,,,,,,28.2,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,137.4,,,, +11,1VB0A,12,PRO,,63.5,32.0,50.5,,,,,,,27.7,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,134.5,,,, +12,1VB0A,13,THR,175.5,60.2,73.0,,,,,,,,,,21.6,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,114.2,,,, +13,1VB0A,14,THR,173.2,60.1,72.3,,,,,,,,,,21.5,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,115.3,,,, +14,1VB0A,15,LYS,174.0,54.0,36.0,29.5,,,42.1,,,,23.3,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,121.0,,,, +15,1VB0A,16,THR,174.5,62.7,69.0,,,,,,,,,,21.9,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,119.7,,,, +16,1VB0A,17,CYS,175.0,52.9,39.4,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,126.1,,,, +17,1VB0A,18,SER,175.0,57.9,62.8,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,120.5,,,, +18,1VB0A,19,GLY,174.1,45.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,112.6,,,, +19,1VB0A,20,GLU,175.8,55.6,30.9,181.5,,,,,,,34.5,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,117.5,,,, +20,1VB0A,21,THR,174.0,61.4,69.4,,,,,,,,,,21.8,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,109.5,,,, +21,1VB0A,22,ASN,173.7,52.3,44.4,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +22,1VB0A,23,CYS,174.6,52.6,39.6,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,116.2,,,, +23,1VB0A,24,TYR,175.1,56.2,41.8,,133.2,134.8,,117.4,,116.5,129.9,,,,157.7,,,,,,,,,,,,,,,,,,,,,,,,,,,,,113.1,,,, +24,1VB0A,25,LYS,172.5,56.1,37.3,29.8,,,41.7,,,,26.3,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,126.7,,,, +25,1VB0A,26,LYS,174.4,54.0,38.5,31.1,,,42.2,,,,25.3,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,132.3,,,, +26,1VB0A,27,TRP,173.3,57.3,34.3,,127.3,130.0,,,122.1,139.8,112.2,,,124.5,,115.4,122.3,,,,,,,,,,,,,,,,,,,,,,,,,,,125.3,,,133.3, +27,1VB0A,28,TRP,172.1,56.9,32.1,,127.3,130.0,,,121.3,139.5,112.3,,,123.8,,115.1,120.9,,,,,,,,,,,,,,,,,,,,,,,,,,,121.6,,,132.3, +28,1VB0A,29,SER,173.7,56.6,65.9,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,112.8,,,, +29,1VB0A,30,ASP,176.5,51.9,41.7,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,124.4,,,, +30,1VB0A,31,HIS,175.1,58.1,28.5,,,121.5,,138.4,,,130.4,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,117.1,,,, +31,1VB0A,32,ARG,175.5,56.1,30.2,43.3,,,,,,,27.1,,,,159.6,,,,,,,,,,,,,,,,,,,,,,,,,,,,,117.5,,,, +32,1VB0A,33,GLY,172.8,46.5,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,107.3,,,, +33,1VB0A,34,THR,171.3,62.2,70.6,,,,,,,,,,21.1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,118.6,,,, +34,1VB0A,35,ILE,173.3,60.2,40.6,,14.3,,,,,,,28.0,19.4,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,130.5,,,, +35,1VB0A,36,ILE,175.5,59.2,41.3,,14.7,,,,,,,26.4,19.2,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,120.8,,,, +36,1VB0A,37,GLU,,53.8,32.1,,,,,,,,35.7,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,127.2,,,, +37,1VB0A,38,ARG,175.4,53.6,34.7,44.0,,,,,,,28.8,,,,159.6,,,,,,,,,,,,,,,,,,,,,,,,,,,,,122.9,,,, +38,1VB0A,39,GLY,172.0,46.5,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,104.2,,,, +39,1VB0A,40,CYS,174.6,56.7,45.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,118.9,,,, +40,1VB0A,41,GLY,170.9,43.4,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,111.3,,,, +41,1VB0A,42,CYS,171.1,53.3,37.6,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,113.2,,,, +42,1VB0A,43,PRO,174.8,62.3,32.3,50.2,,,,,,,25.2,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,139.1,,,, +43,1VB0A,44,LYS,177.6,55.5,32.4,29.1,,,42.0,,,,24.9,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,117.2,,,, +44,1VB0A,45,VAL,175.3,58.3,35.4,,,,,,,,,18.2,22.4,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,116.9,,,, +45,1VB0A,46,LYS,173.4,55.5,31.4,29.1,,,42.0,,,,26.4,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,123.2,,,, +46,1VB0A,47,PRO,177.5,63.7,31.6,50.3,,,,,,,27.8,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,134.6,,,, +47,1VB0A,48,GLY,,45.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,112.5,,,, +48,1VB0A,49,VAL,174.1,62.9,31.7,,,,,,,,,21.8,23.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,122.6,,,, +49,1VB0A,50,ASN,172.8,53.4,38.5,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,124.8,,,, +50,1VB0A,51,LEU,175.3,54.4,47.0,,24.1,27.6,,,,,27.8,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,121.6,,,, +51,1VB0A,52,ASN,174.1,52.8,42.6,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,125.4,,,, +52,1VB0A,53,CYS,172.2,53.5,43.4,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,122.9,,,, +53,1VB0A,54,CYS,174.3,54.4,45.8,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,120.1,,,, +54,1VB0A,55,ARG,175.3,56.9,32.3,43.4,,,,,,,27.0,,,,159.6,,,,,,,,,,,,,,,,,,,,,,,,,,,,,118.2,,,, +55,1VB0A,56,THR,173.4,59.8,71.7,,,,,,,,,,22.3,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,111.7,,,, +56,1VB0A,57,ASP,177.5,55.9,41.2,,,,,,,,179.1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,119.5,,,, +57,1VB0A,58,ARG,175.4,58.2,26.5,42.5,,,,,,,28.7,,,,159.6,,,,,,,,,,,,,,,,,,,,,,,,,,,,,114.0,,,, +58,1VB0A,59,CYS,174.2,57.1,45.1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,113.5,,,, +59,1VB0A,60,ASN,173.4,52.8,36.6,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,121.7,,,, +60,1VB0A,61,ASN,177.7,56.1,41.2,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,121.9,,,, diff --git a/train_model/test_targets/1VKBA.csv b/train_model/test_targets/1VKBA.csv index d879d5e..8b53dcf 100644 --- a/train_model/test_targets/1VKBA.csv +++ b/train_model/test_targets/1VKBA.csv @@ -1,148 +1,149 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1VKBA,HIS,-1,,,,,, -1VKBA,HIS,0,,,,,, -1VKBA,MET,1,,,,,, -1VKBA,ALA,2,,4.18,,51.71,20.29, -1VKBA,HIS,3,9.17,5.84,,57.16,33.02,118.57 -1VKBA,ILE,4,9.49,5.51,,58.5,42.13,117.97 -1VKBA,PHE,5,8.81,5.79,,55.36,40.94,125.88 -1VKBA,VAL,6,9.08,4.36,,,33.68,118.43 -1VKBA,TYR,7,6.88,4.17,,,, -1VKBA,GLY,8,,,,46.37,, -1VKBA,THR,9,7.62,3.83,,64.77,68.7,115.7 -1VKBA,LEU,10,7.56,3.67,,56.15,41.81,119.92 -1VKBA,LYS,11,6.74,4.01,,57.59,34.53,116.06 -1VKBA,ARG,12,9.43,2.03,,58.62,,120.63 -1VKBA,GLY,13,8.05,,,45.69,,110.89 -1VKBA,GLN,14,7.9,4.68,,53.64,27.32, -1VKBA,PRO,15,,4.34,,67.07,34.26, -1VKBA,ASN,16,8.29,5.36,,52.43,39.23,110.41 -1VKBA,HIS,17,7.82,3.81,,60.34,27.88,120.83 -1VKBA,LYS,18,8.33,3.69,,59.09,31.27,112.58 -1VKBA,VAL,19,7.37,3.82,,65.16,31.16,117.46 -1VKBA,MET,20,7.33,3.95,,55.76,31.66,114.64 -1VKBA,LEU,21,6.72,4.09,,54.34,42.51,115.79 -1VKBA,ASP,22,6.4,4.29,,52.98,40.38,117.74 -1VKBA,HIS,23,8.6,4.85,,56.0,28.06,123.16 -1VKBA,SER,24,8.53,4.11,,61.07,62.71,116.8 -1VKBA,HIS,25,7.45,4.49,,54.1,,117.33 -1VKBA,GLY,26,6.93,,,43.93,,102.89 -1VKBA,LEU,27,8.58,4.33,,54.72,44.45,121.71 -1VKBA,ALA,28,7.78,5.23,,51.19,22.78,122.79 -1VKBA,ALA,29,9.23,4.86,,50.86,21.34,125.53 -1VKBA,PHE,30,9.08,3.4,,60.1,39.01,126.36 -1VKBA,ARG,31,8.1,3.94,,53.32,,124.78 -1VKBA,GLY,32,5.46,,,45.35,,101.17 -1VKBA,ARG,33,8.35,5.16,,55.13,,116.59 -1VKBA,GLY,34,8.55,,,45.82,,107.17 -1VKBA,CYS,35,8.8,5.89,,55.62,31.16,117.55 -1VKBA,THR,36,9.03,3.83,,64.36,68.4,117.74 -1VKBA,VAL,37,7.54,3.71,,65.94,32.61,121.48 -1VKBA,GLU,38,8.54,4.26,,54.46,30.97,118.99 -1VKBA,SER,39,8.69,4.04,,57.57,63.96,118.71 -1VKBA,PHE,40,8.3,4.99,,57.52,44.5, -1VKBA,PRO,41,,3.83,,62.47,30.99, -1VKBA,LEU,42,7.96,5.35,,54.03,42.58,129.72 -1VKBA,VAL,43,8.61,5.3,,58.24,35.42,116.96 -1VKBA,ILE,44,9.06,4.43,,61.36,38.75,122.73 -1VKBA,ALA,45,8.7,4.63,,51.63,,126.12 -1VKBA,GLY,46,8.49,,,44.7,,108.03 -1VKBA,GLU,47,8.94,4.0,,59.02,29.7,117.78 -1VKBA,HIS,48,8.74,4.7,,55.33,29.31,115.08 -1VKBA,ASN,49,7.81,3.88,,54.08,36.23,114.69 -1VKBA,ILE,50,7.05,4.02,,59.63,41.53, -1VKBA,PRO,51,,5.19,,60.76,32.04, -1VKBA,TRP,52,9.56,4.8,,56.75,32.5,122.84 -1VKBA,LEU,53,7.23,4.86,,53.99,42.45,124.47 -1VKBA,LEU,54,9.02,4.62,,54.23,40.56,126.66 -1VKBA,TYR,55,8.88,4.56,,58.62,36.38,123.2 -1VKBA,LEU,56,8.19,4.53,,51.92,43.46, -1VKBA,PRO,57,,3.78,,62.44,, -1VKBA,GLY,58,8.91,,,45.06,,112.12 -1VKBA,LYS,59,7.21,4.39,,53.96,,121.23 -1VKBA,GLY,60,8.31,,,45.55,,103.76 -1VKBA,HIS,61,7.88,4.87,,54.12,33.22,120.99 -1VKBA,CYS,62,8.76,4.25,,61.93,26.76,121.61 -1VKBA,VAL,63,8.11,4.87,,62.41,34.98,126.8 -1VKBA,THR,64,8.45,5.35,,61.3,,116.6 -1VKBA,GLY,65,8.66,,,46.77,,107.45 -1VKBA,GLU,66,8.57,5.15,,54.65,37.53,120.69 -1VKBA,ILE,67,8.62,5.15,,60.38,40.41,121.11 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-1VKBA,ARG,142,7.47,4.72,,56.14,31.27,121.76 -1VKBA,TYR,143,8.49,4.47,,59.22,38.92,127.67 -1VKBA,ASN,144,7.8,4.89,,50.32,39.56, -1VKBA,PRO,145,,3.98,,63.34,32.59, -1VKBA,ARG,146,8.05,3.92,,56.94,30.63,119.84 -1VKBA,GLU,147,8.44,4.17,,56.91,30.35,120.53 -1VKBA,ASN,148,8.36,4.65,,53.44,39.04,119.98 -1VKBA,ARG,149,7.75,4.09,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1VKBA,2,ALA,,51.51,20.09,,,,,,,,,,,,,,,,4.182,1.579,,,,,,,,,,,,,,,,,,,,,,,,,,,, +1,1VKBA,3,HIS,,56.96,32.82,,,118.907,,,,,,,,,,,,9.173,5.839,,3.156,3.117,,6.608,,,,,,,,,,,,,,,,,,,,118.801,,,, +2,1VKBA,4,ILE,,58.3,41.93,,14.665,,,,,,,27.365,17.815,,,,,9.494,5.508,1.735,,,0.654,,,,,,,,,,,,,1.498,1.122,0.914,,,,,,118.202,,,, 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+11,1VKBA,13,GLY,,45.49,,,,,,,,,,,,,,,,8.048,3.7640000000000002,,,,,,,,,,,,,,,,,,,,,,,,,111.12,,,, +12,1VKBA,14,GLN,,53.44,27.115,,,,,,,,34.047,,,,,,,7.904,4.682,,2.155,2.315,,,,,,,,,,7.243,7.767,,,,,1.987,2.311,,,,,117.811,,,,115.458 +13,1VKBA,15,PRO,,66.87,34.06,51.952,,,,,,,27.977,,,,,,,,4.342,,1.576,2.702,,3.431,,,4.207,,,,,,,,,,,2.251,2.109,,,,,,,,, +14,1VKBA,16,ASN,,52.23,39.03,,,,,,,,,,,,,,,8.287,5.356,,2.038,2.87,,,6.721,7.82,,,,,,,,,,,,,,,,,,110.638,110.714,,, +15,1VKBA,17,HIS,,60.14,27.68,,,124.294,,,,,,,,,,,,7.819,3.815,,3.495,3.008,,7.026,,,,,,,,,,,,,,,,,,,,121.058,,,, +16,1VKBA,18,LYS,,58.89,31.07,29.484,,,42.08,,,,24.305,,,,,,,8.326,3.695,,1.776,,,1.62,,,,,,2.96,,,,,,,,1.305,1.274,,,,,112.812,,,, +17,1VKBA,19,VAL,,64.96,30.96,,,,,,,,,20.892,20.187,,,,,7.373,3.816,1.789,,,,,,,,,,,,,,,0.528,,,0.43,,,,,,117.691,,,, +18,1VKBA,20,MET,,55.56,31.46,,,,15.48,,,,32.43,,,,,,,7.329,3.951,,1.397,1.496,,,,,,0.938,,,,,,,,,,2.036,1.984,,,,,114.87,,,, 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+28,1VKBA,30,PHE,,59.895,38.81,,130.984,,,130.97,,,,,,,,,,9.083,3.397,,2.994,2.681,6.601,6.601,,,,,6.884,6.884,,,,,,,,,,,,,,126.59,,,, +29,1VKBA,31,ARG,,53.12,31.665,42.284,,,,,,,27.076,,,,,,,8.102,3.941,,-0.063,0.442,,2.646,,,2.999,7.12,,,,,,,,,,1.325,,,,,,125.007,,85.237,, +30,1VKBA,32,GLY,,45.15,,,,,,,,,,,,,,,,5.465,3.9669999999999996,,,,,,,,,,,,,,,,,,,,,,,,,101.4,,,, +31,1VKBA,33,ARG,,54.924,34.18,43.39,,,,,,,28.869,,,,,,,8.345,5.158,,1.747,2.061,,3.326,,,,7.441,,,,,,,,,,1.912,,,,,,116.822,,84.274,, +32,1VKBA,34,GLY,,45.62,,,,,,,,,,,,,,,,8.549,4.452999999999999,,,,,,,,,,,,,,,,,,,,,,,,,107.4,,,, +33,1VKBA,35,CYS,,55.42,30.96,,,,,,,,,,,,,,,8.803,5.893,,2.72,1.831,,,,,,,,,,,,,,,,,,,,,,117.781,,,, +34,1VKBA,36,THR,,64.16,68.2,,,,,,,,,,23.169,,,,,9.033,3.835,4.889,,,,,,,,,,,,,,,,,,1.038,,,,,,117.973,,,, +35,1VKBA,37,VAL,,65.74,32.41,,,,,,,,,23.083,20.959,,,,,7.545,3.709,1.82,,,,,,,,,,,,,,,0.804,,,0.804,,,,,,121.706,,,, +36,1VKBA,38,GLU,,54.26,30.77,,,,,,,,36.505,,,,,,,8.54,4.264,,1.651,1.807,,,,,,,,,,,,,,,,2.066,1.98,,,,,119.219,,,, +37,1VKBA,39,SER,,57.37,63.76,,,,,,,,,,,,,,,8.692,4.035,,3.087,2.854,,,,,,,,,,,,,,,,,,,,,,118.941,,,, +38,1VKBA,40,PHE,,57.32,44.292,,131.612,,,130.583,,,,,,,129.126,,,8.302,4.986,,3.111,2.317,7.168,7.168,,,,,6.957,6.957,,,,,,,,,,,7.176,,,119.3,,,, +39,1VKBA,41,PRO,,62.27,30.79,50.635,,,,,,,28.428,,,,,,,,3.828,,0.667,1.278,,4.034,,,3.786,,,,,,,,,,,1.54,0.894,,,,,,,,, +40,1VKBA,42,LEU,,53.83,42.38,,25.569,25.459,,,,,,,,,,,,7.964,5.352,,1.185,2.54,0.775,0.707,,,,,,,,,,,,,,,,,,,,129.948,,,, +41,1VKBA,43,VAL,,58.04,35.22,,,,,,,,,19.012,21.491,,,,,8.607,5.296,2.136,,,,,,,,,,,,,,,0.815,,,1.11,,,,,,117.19,,,, +42,1VKBA,44,ILE,,61.156,38.544,,12.219,,,,,,,27.385,17.747,,,,,9.056,4.426,1.378,,,0.051,,,,,,,,,,,,,1.171,0.375,0.493,,,,,,122.963,,,, +43,1VKBA,45,ALA,,51.43,21.67,,,,,,,,,,,,,,,8.701,4.626,-0.318,,,,,,,,,,,,,,,,,,,,,,,,126.347,,,, +44,1VKBA,46,GLY,,44.5,,,,,,,,,,,,,,,,8.486,4.3355,,,,,,,,,,,,,,,,,,,,,,,,,108.262,,,, +45,1VKBA,47,GLU,,58.82,29.5,,,,,,,,,,,,,,,8.938,4.003,,1.81,1.74,,,,,,,,,,,,,,,,,,,,,,118.01,,,, +46,1VKBA,48,HIS,,55.13,29.11,,,120.211,,,,,,,,,,,,8.742,4.704,,3.008,3.37,,7.213,,,,,,,,,,,,,,,,,,,,115.306,,,, +47,1VKBA,49,ASN,,53.876,36.03,,,,,,,,,,,,,,,7.81,3.878,,2.188,3.193,,,7.835,6.871,,,,,,,,,,,,,,,,,,114.919,113.084,,, +48,1VKBA,50,ILE,,59.43,41.326,,13.726,,,,,,,30.358,16.275,,,,,7.046,4.022,1.471,,,0.878,,,,,,,,,,,,,1.585,1.006,-0.217,,,,,,120.995,,,, +49,1VKBA,51,PRO,,60.56,31.841,,,,,,,,,,,,,,,,5.194,,1.261,,,,,,,,,,,,,,,,,,,,,,,,,,, +50,1VKBA,52,TRP,,56.55,32.3,,130.41,,,,120.588,,,,,123.117,,113.681,120.777,9.564,4.805,,,2.993,6.728,,,,,,8.617,,6.974,,,,,,,,,7.016,,7.366,6.225,123.07,,,129.382, +51,1VKBA,53,LEU,,53.79,42.25,,25.436,27.117,,,,,27.052,,,,,,,7.227,4.863,,1.728,0.164,0.179,0.495,,,,,,,,,,0.973,,,,,,,,,,124.7,,,, +52,1VKBA,54,LEU,,54.03,40.36,,24.698,22.839,,,,,26.535,,,,,,,9.021,4.618,,1.476,0.782,0.253,0.5,,,,,,,,,,1.622,,,,,,,,,,126.893,,,, +53,1VKBA,55,TYR,,58.42,36.18,,133.152,,,117.976,,,,,,,,,,8.884,4.562,,2.764,3.303,7.128,7.128,,,,,6.862,6.862,,,,,,,,,,,,,,123.43,,,, +54,1VKBA,56,LEU,,51.72,43.26,,25.367,25.27,,,,,,,,,,,,8.192,4.53,,1.368,0.974,0.708,0.803,,,,,,,,,,,,,,,,,,,,130.832,,,, +55,1VKBA,57,PRO,,62.24,31.13,49.606,,,,,,,27.418,,,,,,,,3.779,,1.73,1.566,,2.527,,,3.353,,,,,,,,,,,1.618,1.844,,,,,,,,, +56,1VKBA,58,GLY,,44.86,,,,,,,,,,,,,,,,8.908,3.73,,,,,,,,,,,,,,,,,,,,,,,,,112.351,,,, +57,1VKBA,59,LYS,,53.76,34.59,28.483,,,42.284,,,,24.985,,,,,,,7.214,4.386,,1.55,1.515,,1.481,,,1.575,,,2.895,2.837,,,,,,,1.144,1.251,,,,,121.458,,,, +58,1VKBA,60,GLY,,45.35,,,,,,,,,,,,,,,,8.312,3.3040000000000003,,,,,,,,,,,,,,,,,,,,,,,,,103.99,,,, +59,1VKBA,61,HIS,,53.92,33.02,,,120.37,,,,,,,,,,,,7.88,4.868,,2.694,3.27,,6.873,,,,,,,,,,,,,,,,,,,,121.221,,,, +60,1VKBA,62,CYS,,61.73,26.56,,,,,,,,,,,,,,,8.76,4.248,,2.564,3.328,,,,,,,,,,,,,,,,,,,,,,121.842,,,, +61,1VKBA,63,VAL,,62.21,34.78,,,,,,,,,22.336,22.267,,,,,8.109,4.869,1.974,,,,,,,,,,,,,,,1.123,,,1.229,,,,,,127.029,,,, +62,1VKBA,64,THR,,61.1,70.79,,,,,,,,,,22.252,,,,,8.453,5.349,4.465,,,,,,,,,,,,,,,,,,1.358,,,,,,116.83,,,, +63,1VKBA,65,GLY,,46.57,,,,,,,,,,,,,,,,8.663,3.7824999999999998,,,,,,,,,,,,,,,,,,,,,,,,,107.68,,,, +64,1VKBA,66,GLU,,54.45,37.328,,,,,,,,,,,,,,,8.574,5.15,,2.337,2.397,,,,,,,,,,,,,,,,,,,,,,120.921,,,, +65,1VKBA,67,ILE,,60.18,40.21,,14.735,,,,,,,28.425,17.906,,,,,8.623,5.149,1.044,,,0.702,,,,,,,,,,,,,1.537,1.027,0.817,,,,,,121.34,,,, +66,1VKBA,68,TYR,,56.27,41.48,,132.098,,,118.458,,,,,,,,,,9.196,5.001,,2.557,2.439,6.768,6.768,,,,,6.983,6.983,,,,,,,,,,,,,,123.65,,,, +67,1VKBA,69,GLU,,55.18,31.42,,,,,,,,35.953,,,,,,,9.302,5.066,,1.929,1.849,,,,,,,,,,,,,,,,1.926,2.038,,,,,124.09,,,, +68,1VKBA,70,VAL,,57.78,35.4,,,,,,,,,22.114,19.284,,,,,8.908,5.556,2.314,,,,,,,,,,,,,,,0.858,,,0.724,,,,,,119.54,,,, +69,1VKBA,71,ASP,,51.24,42.21,,,,,,,,,,,,,,,7.939,4.909,,2.708,3.266,,,,,,,,,,,,,,,,,,,,,,120.72,,,, +70,1VKBA,72,GLU,,59.775,29.14,,,,,,,,36.654,,,,,,,8.364,3.869,,1.984,,,,,,,,,,,,,,,,,2.294,,,,,,117.91,,,, +71,1VKBA,73,GLN,,59.57,27.81,,,,,,,,33.354,,,,,,,7.96,3.899,,2.082,,,,,,,,,,,7.363,6.656,,,,,2.396,,,,,,119.617,,,,111.729 +72,1VKBA,74,MET,,56.79,31.9,,,,17.774,,,,32.505,,,,,,,8.489,4.766,,2.251,2.061,,,,,,1.691,,,,,,,,,,2.55,,,,,,121.8,,,, +73,1VKBA,75,LEU,,58.23,42.16,,24.936,24.517,,,,,19.262,,,,,,,8.162,3.897,,1.438,1.542,0.492,0.546,,,,,,,,,,0.724,,,,,,,,,,120.23,,,, +74,1VKBA,76,ARG,,59.27,29.93,43.499,,,,,,,27.852,,,,,,,7.824,3.952,,1.912,1.885,,3.156,,,3.188,7.408,,,,,,,,,,1.626,1.767,,,,,116.54,,85.111,, +75,1VKBA,77,PHE,,61.98,38.53,,131.757,,,130.268,,,,,,,,,,8.137,4.085,,3.265,3.31,6.919,6.919,,,,,6.598,6.598,,,,,,,,,,,,,,120.65,,,, +76,1VKBA,78,LEU,,57.73,41.42,,26.627,22.293,,,,,26.837,,,,,,,9.071,3.629,,2.147,1.179,0.665,0.477,,,,,,,,,,1.829,,,,,,,,,,122.36,,,, +77,1VKBA,79,ASP,,57.19,39.42,,,,,,,,,,,,,,,8.506,4.32,,2.845,2.577,,,,,,,,,,,,,,,,,,,,,,120.07,,,, +78,1VKBA,80,ASP,,56.7,40.66,,,,,,,,,,,,,,,7.154,4.501,,2.596,2.515,,,,,,,,,,,,,,,,,,,,,,118.89,,,, +79,1VKBA,81,PHE,,61.64,40.21,,131.487,,,,,,,,,,,,,8.791,3.659,,2.28,2.58,6.841,6.841,,,,,,,,,,,,,,,,,,,,125.745,,,, +80,1VKBA,82,GLU,,55.06,28.91,,,,,,,,29.093,,,,,,,8.209,3.956,,1.683,,,,,,,,,,,,,,,,,,1.304,,,,,115.707,,,, +81,1VKBA,83,ASP,,54.37,39.4,,,,,,,,,,,,,,,7.615,4.236,,2.256,3.192,,,,,,,,,,,,,,,,,,,,,,116.517,,,, +82,1VKBA,84,CYS,,56.617,27.651,,,,,,,,,,,,,,,8.361,5.522,,2.651,3.05,,,,,,,,,,,,,,,,,,,,,,119.42,,,, +83,1VKBA,85,PRO,,64.355,33.19,49.372,,,,,,,24.186,,,,,,,,5.704,,2.408,2.173,,3.479,,,3.519,,,,,,,,,,,1.968,1.658,,,,,,,,, +84,1VKBA,86,SER,,62.13,63.08,,,,,,,,,,,,,,,8.389,4.175,,3.828,,,,,,,,,,,,,,,,,,,,,,,122.195,,,, +85,1VKBA,87,MET,,57.52,33.21,,,,17.734,,,,32.972,,,,,,,8.576,4.475,,2.393,2.586,,,,,,2.091,,,,,,,,,,,2.841,,,,,121.299,,,, +86,1VKBA,88,TYR,,56.3,42.53,,133.576,,,117.69,,,,,,,,,,6.778,5.023,,2.671,3.212,7.25,7.25,,,,,6.495,6.495,,,,,,,,,,,,,,113.42,,,, +87,1VKBA,89,GLN,,55.87,30.43,,,,,,,,35.078,,,,,,,9.567,4.857,,1.867,2.014,,,,,,,,,,7.25,6.362,,,,,2.415,2.366,,,,,115.44,,,,112.016 +88,1VKBA,90,ARG,,56.62,29.02,41.536,,,,,,,26.454,,,,,,,8.772,4.499,,1.396,1.659,,2.564,,,2.123,9.717,,,,,,,,,,0.633,1.169,,,,,123.86,,81.159,, +89,1VKBA,91,THR,,60.57,71.05,,,,,,,,,,21.232,,,,,9.217,4.518,3.909,,,,,,,,,,,,,,,,,,0.84,,,,,,125.064,,,, +90,1VKBA,92,ALA,,51.32,19.48,,,,,,,,,,,,,,,8.655,5.041,1.045,,,,,,,,,,,,,,,,,,,,,,,,126.963,,,, +91,1VKBA,93,LEU,,53.75,45.34,,25.119,23.348,,,,,24.897,,,,,,,9.005,4.72,,1.448,1.6,0.831,1.119,,,,,,,,,,0.416,,,,,,,,,,122.44,,,, +92,1VKBA,94,GLN,,56.04,28.78,,,,,,,,33.296,,,,,,,8.36,4.229,,1.831,,,,,,,,,,,7.303,6.599,,,,,2.214,,,,,,119.357,,,,109.45 +93,1VKBA,95,VAL,,61.44,35.11,,,,,,,,,21.27,21.212,,,,,8.612,4.013,1.812,,,,,,,,,,,,,,,0.301,,,0.115,,,,,,126.928,,,, +94,1VKBA,96,GLN,,55.15,29.1,,,,,,,,33.368,,,,,,,9.222,4.279,,2.186,1.821,,,,,,,,,,7.304,6.625,,,,,2.282,1.99,,,,,128.36,,,,110.915 +95,1VKBA,97,VAL,,64.04,31.92,,,,,,,,,22.891,22.051,,,,,8.233,3.674,1.929,,,,,,,,,,,,,,,0.901,,,0.569,,,,,,128.12,,,, +96,1VKBA,98,LEU,,55.641,42.51,,,22.136,,,,,34.31,,,,,,,8.88,4.472,,1.505,1.384,,0.782,,,,,,,,,,1.741,,,,,,,,,,128.877,,,, +97,1VKBA,99,GLU,,56.31,32.79,,,,,,,,35.741,,,,,,,7.682,4.403,,2.034,1.945,,,,,,,,,,,,,,,,2.256,2.163,,,,,118.21,,,, +98,1VKBA,100,TRP,,55.982,32.43,,127.532,,,,120.938,,,,,122.645,,114.552,120.483,8.883,5.205,,3.013,2.849,6.902,,,,,,9.157,,7.291,,,,,,,,,6.428,,7.371,6.396,126.421,,,128.299, +99,1VKBA,101,GLU,,55.05,30.95,,,,,,,,35.825,,,,,,,8.116,4.462,,1.762,1.469,,,,,,,,,,,,,,,,,1.97,,,,,128.535,,,, +100,1VKBA,102,GLY,,44.44,,,,,,,,,,,,,,,,7.614,3.879,,,,,,,,,,,,,,,,,,,,,,,,,108.953,,,, +101,1VKBA,103,ASP,,54.53,41.69,,,,,,,,,,,,,,,8.261,4.641,,2.63,2.68,,,,,,,,,,,,,,,,,,,,,,118.73,,,, +102,1VKBA,104,GLY,,45.96,,,,,,,,,,,,,,,,8.526,3.8055,,,,,,,,,,,,,,,,,,,,,,,,,109.23,,,, +103,1VKBA,105,ASP,,51.02,41.406,,,,,,,,,,,,,,,7.806,3.381,,2.472,2.388,,,,,,,,,,,,,,,,,,,,,,119.739,,,, +104,1VKBA,106,PRO,,62.97,31.66,49.081,,,,,,,25.711,,,,,,,,4.065,,1.444,1.191,,2.591,,,1.821,,,,,,,,,,,1.097,0.366,,,,,,,,, +105,1VKBA,107,GLY,,44.17,,,,,,,,,,,,,,,,7.863,3.752,,,,,,,,,,,,,,,,,,,,,,,,,109.61,,,, +106,1VKBA,108,ASP,,56.43,41.49,,,,,,,,,,,,,,,8.171,4.283,,2.579,,,,,,,,,,,,,,,,,,,,,,,119.264,,,, +107,1VKBA,109,SER,,56.74,65.78,,,,,,,,,,,,,,,7.56,5.188,,3.587,3.404,,,,,,,,,,,,,,,,,,,,,,110.81,,,, +108,1VKBA,110,VAL,,59.47,35.4,,,,,,,,,20.241,20.656,,,,,8.932,4.262,1.525,,,,,,,,,,,,,,,0.441,,,0.532,,,,,,118.53,,,, +109,1VKBA,111,GLN,,55.96,29.47,,,,,,,,34.336,,,,,,,8.468,4.422,,1.807,1.841,,,,,,,,,,7.363,6.68,,,,,1.873,1.904,,,,,127.378,,,,111.192 +110,1VKBA,112,CYS,,57.1,33.7,,,,,,,,,,,,,,,8.785,4.782,,2.348,2.633,,,,,,,,,,,,,,,,,,,,,,122.3,,,, +111,1VKBA,113,PHE,,58.65,40.21,,130.53,,,132.554,,,,,,,,,,8.838,5.154,,2.792,2.567,7.034,7.034,,,,,7.394,7.394,,,,,,,,,,,,,,118.974,,,, +112,1VKBA,114,VAL,,60.65,35.97,,,,,,,,,23.349,22.052,,,,,9.079,4.472,1.858,,,,,,,,,,,,,,,1.119,,,1.065,,,,,,121.66,,,, +113,1VKBA,115,TYR,,59.24,36.925,,132.481,,,116.851,,,,,,,,,,9.672,4.988,,2.325,2.399,6.807,6.807,,,,,6.622,6.622,,,,,,,,,,,,,,127.83,,,, +114,1VKBA,116,THR,,60.13,71.91,,,,,,,,,,22.07,,,,,9.061,5.435,4.293,,,,,,,,,,,,,,,,,,0.962,,,,,,119.13,,,, +115,1VKBA,117,THR,,60.16,70.17,,,,,,,,,,22.576,,,,,8.707,5.561,4.447,,,,,,,,,,,,,,,,,,1.467,,,,,,111.19,,,, +116,1VKBA,118,ALA,,51.55,20.05,,,,,,,,,,,,,,,9.257,5.033,1.519,,,,,,,,,,,,,,,,,,,,,,,,132.01,,,, +117,1VKBA,119,THR,,60.09,68.056,,,,,,,,,,21.676,,,,,8.628,4.143,4.259,,,,,,,,,,,,,,,,,,0.925,,,,,,114.35,,,, +118,1VKBA,120,TYR,,53.53,40.072,,134.234,,,,,,,,,,,,,6.281,3.594,,2.539,2.595,6.804,6.804,,,,,,,,,,,,,,,,,,,,117.205,,,, +119,1VKBA,121,ALA,,51.536,,,,,,,,,,,,,,,,,5.03,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +120,1VKBA,122,PRO,,65.435,31.68,50.046,,,,,,,27.724,,,,,,,,4.059,,1.889,2.303,,3.614,,,,,,,,,,,,,,1.918,2.048,,,,,,,,, +121,1VKBA,123,GLU,,59.1,27.94,,,,,,,,36.531,,,,,,,9.336,4.169,,2.173,,,,,,,,,,,,,,,,,2.409,2.364,,,,,115.528,,,, +122,1VKBA,124,TRP,,57.37,28.31,,123.067,,,,118.867,,,,,124.518,,113.653,120.731,8.56,4.671,,3.274,3.122,6.88,,,,,,10.086,,6.787,,,,,,,,,6.086,,7.161,5.041,123.431,,,127.449, +123,1VKBA,125,LEU,,56.06,41.22,,25.16,23.573,,,,,27.264,,,,,,,7.378,4.065,,1.391,1.18,0.85,0.556,,,,,,,,,,1.524,,,,,,,,,,113.66,,,, +124,1VKBA,126,PHE,,56.94,38.67,,131.319,,,131.314,,,,,,,,,,7.415,4.64,,3.515,2.85,7.255,7.255,,,,,7.305,7.305,,,,,,,,,,,,,,116.36,,,, +125,1VKBA,127,LEU,,53.58,40.832,,26.056,21.934,,,,,27.448,,,,,,,7.168,4.529,,1.645,1.992,0.881,1.027,,,,,,,,,,1.871,,,,,,,,,,122.99,,,, +126,1VKBA,128,PRO,,63.14,31.993,49.794,,,,,,,28.174,,,,,,,,3.986,,2.111,1.561,,3.804,,,3.628,,,,,,,,,,,1.951,2.138,,,,,,,,, +127,1VKBA,129,TYR,,52.486,36.76,,131.724,,,118.946,,,,,,,,,,8.07,5.529,,3.629,3.012,6.845,6.845,,,,,6.647,6.647,,,,,,,,,,,,,,120.1,,,, +128,1VKBA,130,HIS,,55.92,32.908,,,120.441,,,,,,,,,,,,9.193,4.733,,2.706,3.374,,7.563,,,,,,,,,,,,,,,,,,,,121.985,,,, +129,1VKBA,131,GLU,,58.11,30.7,,,,,,,,36.762,,,,,,,9.093,4.277,,2.011,1.852,,,,,,,,,,,,,,,,2.102,,,,,,122.15,,,, +130,1VKBA,132,SER,,56.34,65.05,,,,,,,,,,,,,,,7.621,4.686,,3.844,3.652,,,,,,,,,,,,,,,,,,,,,,108.03,,,, +131,1VKBA,133,TYR,,57.91,40.72,,132.026,,,,,,,,,,,,,8.667,4.564,,2.736,3.308,6.529,6.529,,,,,,,,,,,,,,,,,,,,121.977,,,, +132,1VKBA,134,ASP,,52.54,42.9,,,,,,,,,,,,,,,7.303,3.944,,2.314,2.406,,,,,,,,,,,,,,,,,,,,,,127.82,,,, +133,1VKBA,135,SER,,61.77,63.561,,,,,,,,,,,,,,,9.392,3.945,,3.971,4.37,,,,,,,,,,,,,,,,,,,,,,127.67,,,, +134,1VKBA,136,GLU,,54.796,28.42,,,,,,,,35.955,,,,,,,7.546,4.233,,2.299,1.602,,,,,,,,,,,,,,,,2.289,2.076,,,,,113.107,,,, +135,1VKBA,137,GLY,,44.88,,,,,,,,,,,,,,,,7.241,3.7485,,,,,,,,,,,,,,,,,,,,,,,,,104.69,,,, +136,1VKBA,138,PRO,,64.83,31.18,50.39,,,,,,,27.145,,,,,,,,4.211,,2.183,1.974,,3.525,,,3.58,,,,,,,,,,,1.975,1.924,,,,,,,,, +137,1VKBA,139,HIS,,55.08,30.26,,,118.287,,,,,,,,,,,,6.414,4.299,,3.167,,,7.124,,,,,,,,,,,,,,,,,,,,116.498,,,, +138,1VKBA,140,GLY,,46.59,,,,,,,,,,,,,,,,7.082,3.8200000000000003,,,,,,,,,,,,,,,,,,,,,,,,,108.485,,,, +139,1VKBA,141,LEU,,53.024,39.5,,26.528,,,,,,25.69,,,,,,,,4.451,,2.049,0.765,0.779,,,,,,,,,,,1.615,,,,,,,,,,,,,, +140,1VKBA,142,ARG,,55.94,31.07,43.52,,,,,,,27.661,,,,,,,7.472,4.724,,1.605,,,3.141,,,,7.9,,,,,,,,,,1.54,,,,,,121.987,,86.566,, +141,1VKBA,143,TYR,,59.015,38.72,,133.126,,,117.859,,,,,,,,,,8.487,4.474,,3.382,2.761,6.992,6.992,,,,,6.722,6.722,,,,,,,,,,,,,,127.896,,,, +142,1VKBA,144,ASN,,50.12,39.36,,,,,,,,,,,,,,,7.805,4.892,,2.651,2.361,,,7.441,6.72,,,,,,,,,,,,,,,,,,125.629,111.468,,, +143,1VKBA,145,PRO,,63.14,32.386,50.438,,,,,,,27.0,,,,,,,,3.975,,1.881,2.136,,3.58,,,3.271,,,,,,,,,,,1.878,,,,,,,,,, +144,1VKBA,146,ARG,,56.74,30.43,43.459,,,,,,,27.162,,,,,,,8.055,3.918,,1.574,1.665,,3.025,,,3.001,6.942,,,,,,,,,,1.383,1.477,,,,,120.069,,84.986,, +145,1VKBA,147,GLU,,56.71,30.15,,,,,,,,36.19,,,,,,,8.44,4.167,,1.856,1.953,,,,,,,,,,,,,,,,,2.178,,,,,120.76,,,, +146,1VKBA,148,ASN,,53.24,38.84,,,,,,,,,,,,,,,8.363,4.652,,2.779,2.634,,,7.556,6.816,,,,,,,,,,,,,,,,,,120.21,112.833,,, +147,1VKBA,149,ARG,,57.44,31.554,43.542,,,,,,,,,,,,,,7.755,4.088,,1.753,1.606,,2.997,,,2.662,,,,,,,,,,,,,,,,,126.22,,,, diff --git a/train_model/test_targets/1VYKA.csv b/train_model/test_targets/1VYKA.csv index b44b21f..aa42ee8 100644 --- a/train_model/test_targets/1VYKA.csv +++ b/train_model/test_targets/1VYKA.csv @@ -1,130 +1,119 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1VYKA,GLU,1,,4.31,175.87,56.25,30.48, -1VYKA,ALA,2,8.54,4.33,177.41,52.3,19.26,125.86 -1VYKA,ARG,3,8.37,,174.3,53.78,30.3,121.49 -1VYKA,PRO,4,,4.41,176.74,62.78,32.1,136.56 -1VYKA,ILE,5,8.31,4.11,176.32,61.25,38.69,121.36 -1VYKA,VAL,6,8.29,4.14,175.93,62.23,32.9,125.47 -1VYKA,VAL,7,8.38,4.14,176.22,62.28,32.84,125.35 -1VYKA,GLY,8,8.34,,171.08,44.45,,112.94 -1VYKA,PRO,9,,,174.58,61.41,30.9,135.29 -1VYKA,PRO,10,,,174.43,61.48,30.43,136.47 -1VYKA,PRO,11,,,174.93,61.51,30.98,135.93 -1VYKA,PRO,12,,4.4,177.18,62.88,31.99,134.52 -1VYKA,LEU,13,8.4,4.32,177.79,55.33,42.28,121.8 -1VYKA,THR,34,7.85,3.92,174.49,61.41,70.03,115.08 -1VYKA,LYS,35,8.21,,,56.93,32.75,122.28 -1VYKA,ASP,36,,,,,, -1VYKA,ARG,37,8.93,3.78,178.14,60.15,30.49,118.48 -1VYKA,PHE,38,7.57,,178.51,61.85,39.21,117.48 -1VYKA,TYR,39,7.77,,,57.89,40.95,117.49 -1VYKA,LEU,40,,,,,, -1VYKA,GLN,41,,,173.95,53.46,29.25, -1VYKA,PRO,42,,4.52,176.7,63.48,32.48,137.85 -1VYKA,LEU,43,8.45,,174.8,51.82,44.59,122.74 -1VYKA,PRO,44,,,175.39,61.48,30.94,133.11 -1VYKA,PRO,45,,3.96,178.47,67.26,32.37,132.95 -1VYKA,THR,46,8.73,3.98,176.8,66.74,68.06,112.93 -1VYKA,GLU,47,7.77,4.14,179.42,59.51,30.44,122.27 -1VYKA,ALA,48,9.22,3.99,179.3,55.37,18.19,125.41 -1VYKA,ALA,49,7.88,3.84,178.92,55.3,17.99,118.44 -1VYKA,GLN,50,7.06,,,58.48,27.97,114.02 -1VYKA,ARG,51,,,,,, -1VYKA,ALA,52,,,,,, -1VYKA,LYS,53,,,,,, -1VYKA,VAL,54,,,,,, -1VYKA,SER,55,,,,,, -1VYKA,ALA,56,8.94,3.98,178.99,55.49,17.98,121.26 -1VYKA,SER,57,7.9,,,62.12,62.88,113.05 -1VYKA,GLU,58,,,,,, -1VYKA,ILE,59,,3.77,177.69,65.59,36.7, -1VYKA,LEU,60,7.68,4.18,180.7,57.97,40.57,116.9 -1VYKA,ASN,61,7.64,4.88,176.63,54.12,38.37,115.4 -1VYKA,VAL,62,8.08,4.45,177.13,63.38,31.92,112.72 -1VYKA,LYS,63,7.06,4.18,177.34,58.93,31.66,122.34 -1VYKA,GLN,64,7.63,4.07,177.4,58.29,27.38,114.62 -1VYKA,PHE,65,7.17,4.32,178.06,59.15,39.26,116.68 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+92,1VYKA,121,ALA,178.239,54.522,17.953,,,,,,,,,,,,,,,8.168,4.067,1.639,,,,,,,,,,,,,,,,,,,,,,,,121.398,,,, +93,1VYKA,122,ALA,179.738,53.666,19.266,,,,,,,,,,,,,,,7.822,4.191,1.726,,,,,,,,,,,,,,,,,,,,,,,,117.609,,,, +94,1VYKA,123,LYS,178.828,59.565,32.188,,,,,,,,,,,,,,,8.048,3.78,,1.975,,,,,,,,,,,,,,,,,,,,,,,122.209,,,, +95,1VYKA,124,ILE,174.838,61.063,37.112,,14.374,,,,,,,,17.61,,,,,7.426,4.104,2.025,,,,,,,,,,,,,,,,,,,,,,,,108.565,,,, +96,1VYKA,125,LYS,174.814,55.797,28.803,,,,,,,,24.749,,,,,,,7.121,,,1.713,1.278,,,,,,,,3.018,,,,,,,,,,,,,,120.011,,,, +97,1VYKA,126,SER,173.482,53.105,63.922,,,,,,,,,,,,,,,7.274,,,,,,,,,,,,,,,,,,,,,,,,,,111.274,,,, +98,1VYKA,127,PRO,179.083,65.516,32.327,,,,,,,,28.176,,,,,,,,4.453,,2.672,2.274,,,,,,,,,,,,,,,,,,,,,,,,,, +99,1VYKA,128,THR,178.765,65.146,67.774,,,,,,,,,,22.274,,,,,7.833,4.139,4.138,,,,,,,,,,,,,,,,,,1.282,,,,,,109.654,,,, +100,1VYKA,129,GLU,178.122,58.657,29.678,,,,,,,,36.933,,,,,,,8.079,4.465,,2.336,2.336,,,,,,,,,,,,,,,,,,,,,,123.057,,,, +101,1VYKA,130,ALA,179.145,55.266,18.293,,,,,,,,,,,,,,,8.733,4.054,1.502,,,,,,,,,,,,,,,,,,,,,,,,122.154,,,, +102,1VYKA,131,GLU,179.714,60.113,29.454,,,,,,,,36.457,,,,,,,8.348,4.054,,2.138,,,,,,,,,,,,,,,,,2.471,2.283,,,,,117.714,,,, +103,1VYKA,132,LYS,180.047,59.355,32.176,,,,,,,,23.797,,,,,,,7.595,3.979,,1.688,,,,,,,,,2.541,,,,,,,,,,,,,,120.922,,,, +104,1VYKA,133,TYR,179.167,62.567,37.035,,,,,,,,,,,,,,,8.568,4.453,,3.369,2.56,,,,,,,,,,,,,,,,,,,,,,116.687,,,, +105,1VYKA,134,TYR,176.382,63.093,38.142,,,,,,,,,,,,,,,9.576,4.154,,3.12,,,,,,,,,,,,,,,,,,,,,,,127.198,,,, +106,1VYKA,135,GLY,177.239,47.529,,,,,,,,,,,,,,,,8.182,3.8425,,,,,,,,,,,,,,,,,,,,,,,,,106.437,,,, +107,1VYKA,136,GLN,177.682,59.093,28.905,,,,,,,,33.982,,,,,,,7.615,4.104,,2.286,2.083,,,,,,,,,,,,,,,,2.583,2.443,,,,,119.338,,,, +108,1VYKA,137,THR,,68.667,67.659,,,,,,,,,,,,,,,8.053,,,,,,,,,,,,,,,,,,,,,,,,,,118.566,,,, +109,1VYKA,141,ILE,177.242,65.055,36.351,,13.552,,,,,,,,17.534,,,,,9.189,4.428,2.174,,,0.814,,,,,,,,,,,,,,,,,,,,,123.371,,,, +110,1VYKA,142,ASN,178.762,56.522,37.475,,,,,,,,,,,,,,,8.288,4.428,,2.958,2.756,,,,,,,,,,,,,,,,,,,,,,119.151,,,, +111,1VYKA,143,GLU,179.037,59.643,29.965,,,,,,,,36.743,,,,,,,7.8,4.116,,2.174,,,,,,,,,,,,,,,,,,,,,,,119.853,,,, +112,1VYKA,144,VAL,177.908,66.997,31.571,,,,,,,,,21.037,24.368,,,,,7.919,3.467,2.199,,,,,,,,,,,,,,,0.94,,,0.806,,,,,,119.901,,,, +113,1VYKA,145,LEU,180.097,58.156,40.865,,25.511,,,,,,27.129,,,,,,,8.982,3.867,,1.952,1.502,0.864,,,,,,,,,,,1.167,,,,,,,,,,118.426,,,, +114,1VYKA,146,ALA,179.476,54.351,18.006,,,,,,,,,,,,,,,7.513,4.191,1.477,,,,,,,,,,,,,,,,,,,,,,,,119.677,,,, +115,1VYKA,147,LYS,177.596,55.474,32.619,,,,,,,,24.844,,,,,,,7.568,4.353,,1.925,,,1.621,,,,,,2.926,,,,,,,,,,,,,,115.845,,,, +116,1VYKA,148,LEU,177.001,55.836,42.332,,,,,,,,26.082,,,,,,,7.664,4.191,,2.338,1.875,0.782,,,,,,,,,,,1.984,,,,,,,,,,119.2,,,, +117,1VYKA,149,GLY,179.048,46.24,,,,,,,,,,,,,,,,7.56,,,,,,,,,,,,,,,,,,,,,,,,,,112.662,,,, diff --git a/train_model/test_targets/1W7ZC.csv b/train_model/test_targets/1W7ZC.csv index 5749049..03e2351 100644 --- a/train_model/test_targets/1W7ZC.csv +++ b/train_model/test_targets/1W7ZC.csv @@ -1,32 +1,29 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1W7ZC,GLY,1,9.38,,,,, -1W7ZC,CYS,2,8.69,5.02,,,, -1W7ZC,PRO,3,,4.42,,,, -1W7ZC,ARG,4,8.58,4.37,,,, -1W7ZC,ILE,5,7.54,4.22,,,, -1W7ZC,LEU,6,,,,,, -1W7ZC,ILE,7,7.54,4.22,,,, -1W7ZC,ARG,8,,,,,, -1W7ZC,CYS,9,8.26,4.85,,,, -1W7ZC,LYS,10,8.34,4.48,,,, -1W7ZC,GLN,11,7.84,4.75,,,, -1W7ZC,ASP,12,9.55,4.18,,,, -1W7ZC,SER,13,8.46,4.33,,,, -1W7ZC,ASP,14,7.72,4.8,,,, -1W7ZC,CYS,15,7.79,5.02,,,, -1W7ZC,LEU,16,8.69,4.27,,,, -1W7ZC,ALA,17,8.1,4.13,,,, -1W7ZC,GLY,18,8.61,,,,, -1W7ZC,CYS,19,8.23,4.99,,,, -1W7ZC,VAL,20,8.8,4.34,,,, -1W7ZC,CYS,21,8.49,4.93,,,, -1W7ZC,GLY,22,8.37,,,,, -1W7ZC,PRO,23,,4.48,,,, -1W7ZC,ASN,24,8.12,4.75,,,, -1W7ZC,GLY,25,8.33,,,,, -1W7ZC,PHE,26,7.33,5.39,,,, -1W7ZC,CYS,27,8.87,5.22,,,, -1W7ZC,GLY,28,9.38,,,,, -1W7ZC,SER,29,8.46,4.33,,,, -1W7ZC,PRO,30,,,,,, -1W7ZC,ALA,31,8.1,4.13,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1W7ZC,1,GLY,,43.1,,,,,,,,,,,,,,,,,3.88,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +1,1W7ZC,2,CYS,,52.8,41.1,,,,,,,,,,,,,,,8.87,5.03,,3.15,2.83,,,,,,,,,,,,,,,,,,,,,,,,,, +2,1W7ZC,3,PRO,,63.1,32.6,51.7,,,,,,,27.8,,,,,,,,4.41,,1.8,2.41,,3.73,,,4.26,,,,,,,,,,,2.1,2.1,,,,,,,,, +3,1W7ZC,4,ARG,,55.5,28.0,43.2,,,,,,,26.9,,,,,,,8.74,4.41,,1.94,1.75,,3.27,,,3.27,7.25,,,,,,,,,,1.68,1.68,,,,,,,,, +4,1W7ZC,5,ILE,,59.9,40.8,,13.1,,,,,,,27.1,17.0,,,,,7.65,4.22,1.68,,,0.89,,,,,,,,,,,,,1.06,1.39,0.89,,,,,,,,,, +5,1W7ZC,6,LEU,,55.6,41.5,,24.5,24.5,,,,,27.0,,,,,,,8.86,4.47,,1.61,1.76,0.79,0.84,,,,,,,,,,1.56,,,,,,,,,,,,,, +6,1W7ZC,7,MET,,55.8,37.0,,,,32.1,,,,31.4,,,,,,,9.3,4.68,,1.89,2.1,,,,,,2.23,,,,,,,,,,2.54,2.7,,,,,,,,, +7,1W7ZC,8,ARG,,55.5,31.0,42.8,,,,,,,28.0,,,,,,,8.82,4.58,,1.63,1.71,,2.9,,,2.99,7.13,,,,,,,,,,1.18,1.59,,,,,,,,, +8,1W7ZC,9,CYS,,54.1,48.4,,,,,,,,,,,,,,,8.28,4.91,,3.19,3.19,,,,,,,,,,,,,,,,,,,,,,,,,, +9,1W7ZC,10,LYS,,56.5,34.4,28.8,,,42.0,,,,24.7,,,,,,,9.15,4.5,,1.83,1.92,,1.72,,,1.72,,,3.02,3.02,,,,,,,1.47,1.47,,7.58,,,,,,, +10,1W7ZC,11,GLN,,53.6,31.4,,,,,,,,32.0,,,,,,,8.12,4.81,,2.12,2.33,,,,,,,,,,6.1,7.72,,,,,2.27,2.27,,,,,,,,, +11,1W7ZC,12,ASP,,57.8,37.6,,,,,,,,,,,,,,,9.59,4.17,,3.0,3.13,,,,,,,,,,,,,,,,,,,,,,,,,, +12,1W7ZC,13,SER,,60.1,62.2,,,,,,,,,,,,,,,8.6,4.33,,3.89,4.17,,,,,,,,,,,,,,,,,,,,,,,,,, +13,1W7ZC,14,ASP,,55.5,41.6,,,,,,,,,,,,,,,7.78,4.71,,3.01,3.16,,,,,,,,,,,,,,,,,,,,,,,,,, +14,1W7ZC,15,CYS,,52.5,40.6,,,,,,,,,,,,,,,7.87,5.03,,2.79,3.32,,,,,,,,,,,,,,,,,,,,,,,,,, +15,1W7ZC,16,LEU,,54.7,42.3,,25.7,22.1,,,,,27.0,,,,,,,8.89,4.28,,1.6,1.76,0.98,1.01,,,,,,,,,,1.76,,,,,,,,,,,,,, +16,1W7ZC,17,ALA,,53.8,18.0,,,,,,,,,,,,,,,8.19,4.17,1.42,,,,,,,,,,,,,,,,,,,,,,,,,,,, +17,1W7ZC,18,GLY,,44.4,,,,,,,,,,,,,,,,8.77,4.075,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +18,1W7ZC,19,CYS,,54.5,46.3,,,,,,,,,,,,,,,8.29,5.03,,3.62,3.13,,,,,,,,,,,,,,,,,,,,,,,,,, +19,1W7ZC,20,VAL,,59.6,34.8,,,,,,,,,18.5,21.4,,,,,9.26,4.38,2.17,,,,,,,,,,,,,,,0.84,,,0.93,,,,,,,,,, +20,1W7ZC,21,CYS,,55.5,38.7,,,,,,,,,,,,,,,8.84,4.98,,2.53,2.93,,,,,,,,,,,,,,,,,,,,,,,,,, +21,1W7ZC,22,GLY,,45.2,,,,,,,,,,,,,,,,8.43,4.375,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +22,1W7ZC,23,PRO,,64.5,31.5,49.9,,,,,,,27.1,,,,,,,,4.48,,2.1,2.43,,3.77,,,3.86,,,,,,,,,,,2.15,2.15,,,,,,,,, +23,1W7ZC,24,ASN,,52.4,37.5,,,,,,,,,,,,,,,8.19,4.78,,3.29,3.07,,,7.11,7.81,,,,,,,,,,,,,,,,,,,,,, +24,1W7ZC,25,GLY,,46.6,,,,,,,,,,,,,,,,8.41,3.8899999999999997,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +25,1W7ZC,26,PHE,,56.6,42.2,,132.0,132.0,,131.0,,131.0,,,,,129.4,,,7.43,5.4,,2.8,3.15,7.07,7.07,,,,,7.31,7.31,,,,,,,,,,,7.31,,,,,,, +26,1W7ZC,27,CYS,,55.2,43.2,,,,,,,,,,,,,,,8.9,5.24,,3.18,3.04,,,,,,,,,,,,,,,,,,,,,,,,,, +27,1W7ZC,28,GLY,,46.8,,,,,,,,,,,,,,,,9.45,4.234999999999999,,,,,,,,,,,,,,,,,,,,,,,,,,,,, diff --git a/train_model/test_targets/1WKXA.csv b/train_model/test_targets/1WKXA.csv index dcb0a3b..ddeaa5e 100644 --- a/train_model/test_targets/1WKXA.csv +++ b/train_model/test_targets/1WKXA.csv @@ -1,44 +1,33 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1WKXA,GLU,1,,2.42,,,, -1WKXA,GLN,2,,4.32,,,, -1WKXA,CYS,3,7.91,4.82,,,, -1WKXA,GLY,4,8.49,,,,, -1WKXA,ARG,5,8.88,3.97,,,, -1WKXA,GLN,6,8.98,4.19,,,, -1WKXA,ALA,7,7.63,4.54,,,, -1WKXA,GLY,8,8.04,,,,, -1WKXA,GLY,9,8.3,,,,, -1WKXA,LYS,10,6.94,4.06,,,, -1WKXA,LEU,11,8.39,4.6,,,, -1WKXA,CYS,12,9.09,4.71,,,, -1WKXA,PRO,13,,4.62,,,, -1WKXA,ASP,14,9.12,4.38,,,, -1WKXA,ASN,15,,,,,, -1WKXA,LEU,16,7.67,4.29,,,, -1WKXA,CYS,17,8.65,4.42,,,, -1WKXA,CYS,18,8.84,5.12,,,, -1WKXA,SER,19,9.97,5.16,,,, -1WKXA,GLN,20,9.17,4.11,,,, -1WKXA,TRP,21,7.77,4.73,,,, -1WKXA,GLY,22,7.96,,,,, -1WKXA,TRP,23,7.52,5.15,,,, -1WKXA,CYS,24,8.77,5.92,,,, -1WKXA,GLY,25,9.17,,,,, -1WKXA,SER,26,8.98,5.08,,,, -1WKXA,THR,27,7.14,4.77,,,, -1WKXA,ASP,28,9.12,4.38,,,, -1WKXA,GLU,29,8.73,4.16,,,, -1WKXA,TYR,30,7.9,4.15,,,, -1WKXA,CYS,31,7.96,4.58,,,, -1WKXA,SER,32,8.33,4.51,,,, -1WKXA,PRO,33,,4.62,,,, -1WKXA,ASP,34,9.12,4.38,,,, -1WKXA,HIS,35,,,,,, -1WKXA,ASN,36,,,,,, -1WKXA,CYS,37,,,,,, -1WKXA,GLN,38,,,,,, -1WKXA,SER,39,,,,,, -1WKXA,ASN,40,,,,,, -1WKXA,CYS,41,,,,,, -1WKXA,LYS,42,6.94,4.06,,,, -1WKXA,ASP,43,9.12,4.38,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1WKXA,1,GLU,,,,,,,,,,,,,,,,,,,2.424,,1.587,1.96,,,,,,,,,,,,,,,,1.881,2.499,,,,,,,,, +1,1WKXA,2,GLN,,,,,,,,,,,,,,,,,,,4.321,,1.903,1.982,,,,,,,,,,6.939,7.531,,,,,2.201,,,,,,,,,, +2,1WKXA,3,CYS,,,,,,,,,,,,,,,,,,7.91,4.815,,2.725,3.039,,,,,,,,,,,,,,,,,,,,,,,,,, +3,1WKXA,4,GLY,,,,,,,,,,,,,,,,,,8.495,3.9685,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +4,1WKXA,5,ARG,,,,,,,,,,,,,,,,,,8.883,3.966,,1.749,1.83,,3.178,,,,7.235,,,,,,,,,,1.587,,,,,,,,,, +5,1WKXA,6,GLN,,,,,,,,,,,,,,,,,,8.977,4.192,,1.936,2.056,,,,,,,,,,6.626,7.633,,,,,2.428,2.62,,,,,,,,, +6,1WKXA,7,ALA,,,,,,,,,,,,,,,,,,7.627,4.54,0.826,,,,,,,,,,,,,,,,,,,,,,,,,,,, +7,1WKXA,8,GLY,,,,,,,,,,,,,,,,,,8.044,3.8545,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +8,1WKXA,9,GLY,,,,,,,,,,,,,,,,,,8.298,3.7075,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +9,1WKXA,10,LYS,,,,,,,,,,,,,,,,,,6.941,4.059,,1.774,,,1.724,,,,,,3.026,,,,,,,,1.564,1.611,,6.751,,,,,,, +10,1WKXA,11,LEU,,,,,,,,,,,,,,,,,,8.391,4.597,,1.641,,0.911,0.964,,,,,,,,,,1.789,,,,,,,,,,,,,, +11,1WKXA,12,CYS,,,,,,,,,,,,,,,,,,9.094,4.705,,2.676,2.836,,,,,,,,,,,,,,,,,,,,,,,,,, +12,1WKXA,13,PRO,,,,,,,,,,,,,,,,,,,4.619,,1.919,2.29,,3.613,,,3.837,,,,,,,,,,,1.972,2.092,,,,,,,,, +13,1WKXA,14,ASN,,,,,,,,,,,,,,,,,,8.731,4.296,,2.623,2.904,,,6.893,7.5,,,,,,,,,,,,,,,,,,,,,, +14,1WKXA,15,ASN,,,,,,,,,,,,,,,,,,8.677,4.427,,2.881,3.003,,,6.878,7.579,,,,,,,,,,,,,,,,,,,,,, +15,1WKXA,16,LEU,,,,,,,,,,,,,,,,,,7.675,4.295,,1.33,1.757,0.699,0.791,,,,,,,,,,1.681,,,,,,,,,,,,,, +16,1WKXA,17,CYS,,,,,,,,,,,,,,,,,,8.65,4.419,,2.856,3.742,,,,,,,,,,,,,,,,,,,,,,,,,, +17,1WKXA,18,CYS,,,,,,,,,,,,,,,,,,8.838,5.123,,2.978,3.202,,,,,,,,,,,,,,,,,,,,,,,,,, +18,1WKXA,19,SER,,,,,,,,,,,,,,,,,,9.971,5.158,,4.565,4.666,,,,,,,,,,,,,,,,,,,,,,,,,, +19,1WKXA,20,GLN,,,,,,,,,,,,,,,,,,9.168,4.106,,1.416,1.582,,,,,,,,,,7.154,7.508,,,,,0.728,1.335,,,,,,,,, +20,1WKXA,21,TRP,,,,,,,,,,,,,,,,,,7.768,4.726,,3.202,3.782,7.266,,,,,,10.353,,7.651,,,,,,,,,7.267,,7.478,7.24,,,,, +21,1WKXA,22,GLY,,,,,,,,,,,,,,,,,,7.965,3.7960000000000003,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +22,1WKXA,23,TRP,,,,,,,,,,,,,,,,,,7.521,5.148,,3.288,3.752,7.206,,,,,,10.485,,7.894,,,,,,,,,7.356,,7.592,7.268,,,,, +23,1WKXA,24,CYS,,,,,,,,,,,,,,,,,,8.774,5.916,,2.807,3.036,,,,,,,,,,,,,,,,,,,,,,,,,, +24,1WKXA,25,GLY,,,,,,,,,,,,,,,,,,9.169,2.8745,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +25,1WKXA,26,SER,,,,,,,,,,,,,,,,,,8.978,5.076,,3.65,4.056,,,,,,,,,,,,,,,,,,,,,,,,,, +26,1WKXA,27,THR,,,,,,,,,,,,,,,,,,7.144,4.77,4.919,,,,,,,,,,,,,,,,,,1.414,,,,,,,,,, +27,1WKXA,28,ASP,,,,,,,,,,,,,,,,,,9.119,4.38,,2.755,,,,,,,,,,,,,,,,,,,,,,,,,,, +28,1WKXA,29,GLU,,,,,,,,,,,,,,,,,,8.728,4.161,,1.837,,,,,,,,,,,,,,,,,2.213,2.219,,,,,,,,, +29,1WKXA,30,TYR,,,,,,,,,,,,,,,,,,7.899,4.154,,2.978,3.049,7.522,,,,,,6.74,,,,,,,,,,,,,,,,,,, +30,1WKXA,31,CYS,,,,,,,,,,,,,,,,,,7.962,4.576,,2.895,3.345,,,,,,,,,,,,,,,,,,,,,,,,,, +31,1WKXA,32,SER,,,,,,,,,,,,,,,,,,8.332,4.506,,3.933,,,,,,,,,,,,,,,,,,,,,,,,,,, diff --git a/train_model/test_targets/1WTQA.csv b/train_model/test_targets/1WTQA.csv index e490c0c..7091c70 100644 --- a/train_model/test_targets/1WTQA.csv +++ b/train_model/test_targets/1WTQA.csv @@ -1,65 +1,65 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1WTQA,VAL,2,8.665,,,,,124.03999999999999 -1WTQA,LYS,3,8.42,,,,,124.005 -1WTQA,VAL,4,8.885000000000002,,,,,121.755 -1WTQA,LYS,5,8.495000000000001,,,,,127.97 -1WTQA,PHE,6,8.68,,,,,120.38499999999999 -1WTQA,LYS,7,8.71,,,,,119.42500000000001 -1WTQA,TYR,8,8.99,,,,,125.07 -1WTQA,LYS,9,9.15,,,,,128.1 -1WTQA,GLY,10,8.48,,,,,103.625 -1WTQA,GLU,11,7.875,,,,,120.07 -1WTQA,GLU,12,8.69,,,,,123.555 -1WTQA,LYS,13,8.855,,,,,126.71000000000001 -1WTQA,GLU,14,7.93,,,,,116.78 -1WTQA,VAL,15,8.65,,,,,121.125 -1WTQA,ASP,16,8.54,,,,,127.17500000000001 -1WTQA,THR,17,8.79,,,,,116.13 -1WTQA,SER,18,8.61,,,,,116.63 -1WTQA,LYS,19,7.97,,,,,119.36000000000001 -1WTQA,ILE,20,7.27,,,,,120.98 -1WTQA,LYS,21,8.86,,,,,127.925 -1WTQA,LYS,22,7.47,,,,,120.025 -1WTQA,VAL,23,8.184999999999999,,,,,119.08 -1WTQA,TRP,24,9.27,,,,,125.5 -1WTQA,ARG,25,8.774999999999999,,,,,120.44999999999999 -1WTQA,VAL,26,8.57,,,,,125.995 -1WTQA,GLY,27,9.135,,,,,118.495 -1WTQA,LYS,28,,,,,, -1WTQA,PHE,29,,,,,, -1WTQA,VAL,30,,,,,, -1WTQA,SER,31,8.76,,,,,123.0 -1WTQA,PHE,32,7.595,,,,,114.83 -1WTQA,THR,33,8.93,,,,,109.175 -1WTQA,TYR,34,8.61,,,,,116.28 -1WTQA,ASP,35,8.575,,,,,119.53 -1WTQA,ASP,36,8.925,,,,,127.13 -1WTQA,ASN,37,8.7,,,,,120.655 -1WTQA,GLY,38,8.774999999999999,,,,,106.22 -1WTQA,LYS,39,7.495,,,,,120.25 -1WTQA,THR,40,8.61,,,,,118.475 -1WTQA,GLY,41,8.515,,,,,115.375 -1WTQA,ARG,42,7.72,,,,,118.07 -1WTQA,GLY,43,7.725,,,,,107.405 -1WTQA,ALA,44,6.75,,,,,117.49 -1WTQA,VAL,45,9.02,,,,,116.49 -1WTQA,SER,46,9.04,,,,,121.65 -1WTQA,GLU,47,8.835,,,,,123.995 -1WTQA,LYS,48,8.105,,,,,116.13499999999999 -1WTQA,ASP,49,7.5649999999999995,,,,,116.705 -1WTQA,ALA,50,7.449999999999999,,,,, -1WTQA,PRO,51,,,,,, -1WTQA,LYS,52,8.995000000000001,,,,,125.46000000000001 -1WTQA,GLU,53,9.524999999999999,,,,,116.33500000000001 -1WTQA,LEU,54,7.255000000000001,,,,,117.06 -1WTQA,LEU,55,7.45,,,,,119.11500000000001 -1WTQA,ASP,56,8.825,,,,,120.98 -1WTQA,MET,57,7.609999999999999,,,,,119.88499999999999 -1WTQA,LEU,58,7.97,,,,,121.345 -1WTQA,ALA,59,8.05,,,,,121.095 -1WTQA,ARG,60,7.825,,,,,117.25 -1WTQA,ALA,61,7.965,,,,,122.405 -1WTQA,GLU,62,8.23,,,,,116.765 -1WTQA,ARG,63,7.805,,,,,119.175 -1WTQA,GLU,64,7.895,,,,,119.4 -1WTQA,LYS,65,8.015,,,,,121.85 +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1WTQA,2,VAL,,,,,,,,,,,,,,,,,,8.675,,,,,,,,,,,,,,,,,,,,,,,,,,123.971,,,, +1,1WTQA,3,LYS,,,,,,,,,,,,,,,,,,8.424,,,,,,,,,,,,,,,,,,,,,,,,,,123.876,,,, +2,1WTQA,4,VAL,,,,,,,,,,,,,,,,,,8.876,,,,,,,,,,,,,,,,,,,,,,,,,,121.556,,,, +3,1WTQA,5,LYS,,,,,,,,,,,,,,,,,,8.494,,,,,,,,,,,,,,,,,,,,,,,,,,127.835,,,, +4,1WTQA,6,PHE,,,,,,,,,,,,,,,,,,8.675,,,,,,,,,,,,,,,,,,,,,,,,,,120.258,,,, +5,1WTQA,7,LYS,,,,,,,,,,,,,,,,,,8.708,,,,,,,,,,,,,,,,,,,,,,,,,,119.294,,,, +6,1WTQA,8,TYR,,,,,,,,,,,,,,,,,,8.989,,,,,,,,,,,,,,,,,,,,,,,,,,124.941,,,, +7,1WTQA,9,LYS,,,,,,,,,,,,,,,,,,9.155,,,,,,,,,,,,,,,,,,,,,,,,,,127.976,,,, +8,1WTQA,10,GLY,,,,,,,,,,,,,,,,,,8.476,,,,,,,,,,,,,,,,,,,,,,,,,,103.5,,,, +9,1WTQA,11,GLU,,,,,,,,,,,,,,,,,,7.868,,,,,,,,,,,,,,,,,,,,,,,,,,119.996,,,, +10,1WTQA,12,GLU,,,,,,,,,,,,,,,,,,8.689,,,,,,,,,,,,,,,,,,,,,,,,,,123.474,,,, +11,1WTQA,13,LYS,,,,,,,,,,,,,,,,,,8.848,,,,,,,,,,,,,,,,,,,,,,,,,,126.533,,,, +12,1WTQA,14,GLU,,,,,,,,,,,,,,,,,,7.932,,,,,,,,,,,,,,,,,,,,,,,,,,116.671,,,, +13,1WTQA,15,VAL,,,,,,,,,,,,,,,,,,8.651,,,,,,,,,,,,,,,,,,,,,,,,,,121.011,,,, +14,1WTQA,16,ASP,,,,,,,,,,,,,,,,,,8.54,,,,,,,,,,,,,,,,,,,,,,,,,,127.101,,,, +15,1WTQA,17,THR,,,,,,,,,,,,,,,,,,8.79,,,,,,,,,,,,,,,,,,,,,,,,,,116.111,,,, +16,1WTQA,18,SER,,,,,,,,,,,,,,,,,,8.619,,,,,,,,,,,,,,,,,,,,,,,,,,116.507,,,, +17,1WTQA,19,LYS,,,,,,,,,,,,,,,,,,7.971,,,,,,,,,,,,,,,,,,,,,,,,,,119.267,,,, +18,1WTQA,20,ILE,,,,,,,,,,,,,,,,,,7.274,,,,,,,,,,,,,,,,,,,,,,,,,,120.854,,,, +19,1WTQA,21,LYS,,,,,,,,,,,,,,,,,,8.866,,,,,,,,,,,,,,,,,,,,,,,,,,127.832,,,, +20,1WTQA,22,LYS,,,,,,,,,,,,,,,,,,7.47,,,,,,,,,,,,,,,,,,,,,,,,,,119.896,,,, +21,1WTQA,23,VAL,,,,,,,,,,,,,,,,,,8.179,,,,,,,,,,,,,,,,,,,,,,,,,,118.804,,,, +22,1WTQA,24,TRP,,,,,,,,,,,,,,,,,,9.261,,,,,,,,,,,10.074,,,,,,,,,,,,,,,125.193,,,129.279, +23,1WTQA,25,ARG,,,,,,,,,,,,,,,,,,8.784,,,,,,,,,,,,,,,,,,,,,,,,,,120.386,,,, +24,1WTQA,26,VAL,,,,,,,,,,,,,,,,,,8.615,,,,,,,,,,,,,,,,,,,,,,,,,,126.037,,,, +25,1WTQA,27,GLY,,,,,,,,,,,,,,,,,,9.121,,,,,,,,,,,,,,,,,,,,,,,,,,118.323,,,, +26,1WTQA,28,LYS,,,,,,,,,,,,,,,,,,8.884,,,,,,,,,,,,,,,,,,,,,,,,,,126.621,,,, +27,1WTQA,29,MET,,,,,,,,,,,,,,,,,,8.175,,,,,,,,,,,,,,,,,,,,,,,,,,118.05,,,, +28,1WTQA,30,ILE,,,,,,,,,,,,,,,,,,9.28,,,,,,,,,,,,,,,,,,,,,,,,,,123.644,,,, +29,1WTQA,31,SER,,,,,,,,,,,,,,,,,,8.717,,,,,,,,,,,,,,,,,,,,,,,,,,122.907,,,, +30,1WTQA,32,PHE,,,,,,,,,,,,,,,,,,7.586,,,,,,,,,,,,,,,,,,,,,,,,,,114.592,,,, +31,1WTQA,33,THR,,,,,,,,,,,,,,,,,,8.926,,,,,,,,,,,,,,,,,,,,,,,,,,109.064,,,, +32,1WTQA,34,TYR,,,,,,,,,,,,,,,,,,8.612,,,,,,,,,,,,,,,,,,,,,,,,,,116.158,,,, +33,1WTQA,35,ASP,,,,,,,,,,,,,,,,,,8.572,,,,,,,,,,,,,,,,,,,,,,,,,,119.438,,,, +34,1WTQA,36,ASP,,,,,,,,,,,,,,,,,,8.918,,,,,,,,,,,,,,,,,,,,,,,,,,127.105,,,, +35,1WTQA,37,ASN,,,,,,,,,,,,,,,,,,8.689,,,,,,,7.59,6.905,,,,,,,,,,,,,,,,,,120.447,113.132,,, +36,1WTQA,38,GLY,,,,,,,,,,,,,,,,,,8.795,,,,,,,,,,,,,,,,,,,,,,,,,,106.152,,,, +37,1WTQA,39,LYS,,,,,,,,,,,,,,,,,,7.489,,,,,,,,,,,,,,,,,,,,,,,,,,120.117,,,, +38,1WTQA,40,THR,,,,,,,,,,,,,,,,,,8.612,,,,,,,,,,,,,,,,,,,,,,,,,,118.351,,,, +39,1WTQA,41,GLY,,,,,,,,,,,,,,,,,,8.528,,,,,,,,,,,,,,,,,,,,,,,,,,115.315,,,, +40,1WTQA,42,ARG,,,,,,,,,,,,,,,,,,7.72,,,,,,,,,,,,,,,,,,,,,,,,,,117.967,,,, +41,1WTQA,43,GLY,,,,,,,,,,,,,,,,,,7.725,,,,,,,,,,,,,,,,,,,,,,,,,,107.32,,,, +42,1WTQA,44,ALA,,,,,,,,,,,,,,,,,,6.731,,,,,,,,,,,,,,,,,,,,,,,,,,117.474,,,, +43,1WTQA,45,VAL,,,,,,,,,,,,,,,,,,9.04,,,,,,,,,,,,,,,,,,,,,,,,,,116.438,,,, +44,1WTQA,46,SER,,,,,,,,,,,,,,,,,,9.026,,,,,,,,,,,,,,,,,,,,,,,,,,121.484,,,, +45,1WTQA,47,GLU,,,,,,,,,,,,,,,,,,8.803,,,,,,,,,,,,,,,,,,,,,,,,,,123.859,,,, +46,1WTQA,48,LYS,,,,,,,,,,,,,,,,,,8.109,,,,,,,,,,,,,,,,,,,,,,,,,,116.159,,,, +47,1WTQA,49,ASP,,,,,,,,,,,,,,,,,,7.562,,,,,,,,,,,,,,,,,,,,,,,,,,116.636,,,, +48,1WTQA,50,ALA,,,,,,,,,,,,,,,,,,7.43,,,,,,,,,,,,,,,,,,,,,,,,,,124.408,,,, +49,1WTQA,52,LYS,,,,,,,,,,,,,,,,,,8.987,,,,,,,,,,,,,,,,,,,,,,,,,,125.234,,,, +50,1WTQA,53,GLU,,,,,,,,,,,,,,,,,,9.543,,,,,,,,,,,,,,,,,,,,,,,,,,116.264,,,, +51,1WTQA,54,LEU,,,,,,,,,,,,,,,,,,7.282,,,,,,,,,,,,,,,,,,,,,,,,,,117.0,,,, +52,1WTQA,55,LEU,,,,,,,,,,,,,,,,,,7.419,,,,,,,,,,,,,,,,,,,,,,,,,,119.179,,,, +53,1WTQA,56,ASP,,,,,,,,,,,,,,,,,,8.783,,,,,,,,,,,,,,,,,,,,,,,,,,120.603,,,, +54,1WTQA,57,MET,,,,,,,,,,,,,,,,,,7.627,,,,,,,,,,,,,,,,,,,,,,,,,,119.752,,,, +55,1WTQA,58,LEU,,,,,,,,,,,,,,,,,,7.966,,,,,,,,,,,,,,,,,,,,,,,,,,121.198,,,, +56,1WTQA,59,ALA,,,,,,,,,,,,,,,,,,8.044,,,,,,,,,,,,,,,,,,,,,,,,,,120.974,,,, +57,1WTQA,60,ARG,,,,,,,,,,,,,,,,,,7.831,,,,,,,,,,,,,,,,,,,,,,,,,,117.114,,,, +58,1WTQA,61,ALA,,,,,,,,,,,,,,,,,,7.959,,,,,,,,,,,,,,,,,,,,,,,,,,122.278,,,, +59,1WTQA,62,GLU,,,,,,,,,,,,,,,,,,8.237,,,,,,,,,,,,,,,,,,,,,,,,,,116.639,,,, +60,1WTQA,63,ARG,,,,,,,,,,,,,,,,,,7.804,,,,,,,,,,,,,,,,,,,,,,,,,,119.045,,,, +61,1WTQA,64,GLU,,,,,,,,,,,,,,,,,,7.904,,,,,,,,,,,,,,,,,,,,,,,,,,119.274,,,, +62,1WTQA,65,LYS,,,,,,,,,,,,,,,,,,8.014,,,,,,,,,,,,,,,,,,,,,,,,,,121.726,,,, +63,1WTQA,66,LYS,,,,,,,,,,,,,,,,,,7.983,,,,,,,,,,,,,,,,,,,,,,,,,,127.35,,,, diff --git a/train_model/test_targets/1WYWB.csv b/train_model/test_targets/1WYWB.csv index c1a47a7..c1a206f 100644 --- a/train_model/test_targets/1WYWB.csv +++ b/train_model/test_targets/1WYWB.csv @@ -1,80 +1,94 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1WYWB,GLY,19,8.254999999999999,,,,,110.2 -1WYWB,GLU,20,8.32,,,,,121.82 -1WYWB,TYR,21,8.38,,,,,119.85 -1WYWB,ILE,22,9.18,,,,,117.22 -1WYWB,LYS,23,8.63,,,,,124.86 -1WYWB,LEU,24,8.95,,,,,124.65 -1WYWB,LYS,25,8.64,,,,,121.19 -1WYWB,VAL,26,9.12,,,,,124.62 -1WYWB,ILE,27,9.09,,,,,128.81 -1WYWB,GLY,28,8.49,,,,,113.83 -1WYWB,GLN,29,8.77,,,,,121.01 -1WYWB,ASP,30,8.35,,,,,118.87 -1WYWB,SER,31,8.02,,,,,111.63 -1WYWB,SER,32,8.1,,,,,118.01 -1WYWB,GLU,33,8.63,,,,,122.27 -1WYWB,ILE,34,8.83,,,,,125.55 -1WYWB,HIS,35,8.7,,,,,126.16 -1WYWB,PHE,36,9.12,,,,,120.5 -1WYWB,LYS,37,8.79,,,,,124.28 -1WYWB,VAL,38,9.16,,,,,120.19 -1WYWB,LYS,39,8.63,,,,,122.83 -1WYWB,MET,40,8.59,,,,,120.49 -1WYWB,THR,41,7.0,,,,,100.64 -1WYWB,THR,42,7.2,,,,,121.11 -1WYWB,HIS,43,8.82,,,,,126.83 -1WYWB,LEU,44,9.37,,,,,125.29 -1WYWB,LYS,45,8.55,,,,,121.92 -1WYWB,LYS,46,7.52,,,,,114.54 -1WYWB,LEU,47,6.75,,,,,122.43 -1WYWB,LYS,48,7.58,,,,,118.76 -1WYWB,GLU,49,8.52,,,,,118.62 -1WYWB,SER,50,7.98,,,,,116.19 -1WYWB,TYR,51,8.86,,,,,123.19 -1WYWB,CYS,52,8.69,,,,,117.93 -1WYWB,GLN,53,8.34,,,,,119.71 -1WYWB,ARG,54,8.03,,,,, -1WYWB,GLN,55,7.82,,,,,114.67 -1WYWB,GLY,56,7.95,,,,,110.28 -1WYWB,VAL,57,7.67,,,,,112.53 -1WYWB,PRO,58,,,,,, -1WYWB,MET,59,9.02,,,,,125.03 -1WYWB,ASN,60,8.44,,,,,113.71 -1WYWB,SER,61,7.95,,,,,113.61 -1WYWB,LEU,62,7.28,,,,,121.47 -1WYWB,ARG,63,9.01,,,,,120.67 -1WYWB,PHE,64,8.94,,,,,123.05 -1WYWB,LEU,65,9.76,,,,,124.73 -1WYWB,PHE,66,8.98,,,,,119.91 -1WYWB,GLU,67,9.39,,,,,129.75 -1WYWB,GLY,68,8.88,,,,,103.66 -1WYWB,GLN,69,8.01,,,,,121.22 -1WYWB,ARG,70,8.69,,,,,124.95 -1WYWB,ILE,71,9.04,,,,,127.46 -1WYWB,ALA,72,10.94,,,,,139.97 -1WYWB,ASP,73,8.78,,,,, -1WYWB,ASN,74,7.75,,,,,110.04 -1WYWB,HIS,75,7.17,,,,,120.33 -1WYWB,THR,76,7.33,,,,,108.83 -1WYWB,PRO,77,,,,,, -1WYWB,LYS,78,8.1,,,,,115.85 -1WYWB,GLU,79,7.99,,,,,121.3 -1WYWB,LEU,80,7.5,,,,,115.63 -1WYWB,GLY,81,7.66,,,,,108.56 -1WYWB,MET,82,7.64,,,,,118.22 -1WYWB,GLU,83,9.33,,,,,121.58 -1WYWB,GLU,84,8.3,,,,,120.39 -1WYWB,GLU,85,9.38,,,,,119.47 -1WYWB,ASP,86,8.17,,,,,120.8 -1WYWB,VAL,87,8.21,,,,,117.19 -1WYWB,ILE,88,9.17,,,,,127.85 -1WYWB,GLU,89,8.87,,,,,126.36 -1WYWB,VAL,90,7.79,,,,,120.26 -1WYWB,TYR,91,8.55,,,,,124.74 -1WYWB,GLN,92,8.74,,,,,121.3 -1WYWB,GLU,93,8.44,,,,,125.66 -1WYWB,GLN,94,8.8,,,,, -1WYWB,THR,95,8.41,,,,, -1WYWB,GLY,96,8.52,,,,, -1WYWB,GLY,97,8.04,,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1WYWB,5,SER,,,,,,,,,,,,,,,,,,8.463,,,,,,,,,,,,,,,,,,,,,,,,,,117.042,,,, +1,1WYWB,6,ASP,,,,,,,,,,,,,,,,,,8.474,,,,,,,,,,,,,,,,,,,,,,,,,,122.335,,,, +2,1WYWB,7,GLN,,,,,,,,,,,,,,,,,,8.255,,,,,,,,,,,,,,,,,,,,,,,,,,119.711,,,, +3,1WYWB,8,GLU,,,,,,,,,,,,,,,,,,8.282,,,,,,,,,,,,,,,,,,,,,,,,,,121.577,,,, +4,1WYWB,9,ALA,,,,,,,,,,,,,,,,,,8.282,,,,,,,,,,,,,,,,,,,,,,,,,,125.409,,,, +5,1WYWB,10,LYS,,,,,,,,,,,,,,,,,,8.323,,,,,,,,,,,,,,,,,,,,,,,,,,122.365,,,, +6,1WYWB,12,SER,,,,,,,,,,,,,,,,,,8.611,,,,,,,,,,,,,,,,,,,,,,,,,,116.956,,,, +7,1WYWB,13,THR,,,,,,,,,,,,,,,,,,8.263,,,,,,,,,,,,,,,,,,,,,,,,,,115.914,,,, +8,1WYWB,14,GLU,,,,,,,,,,,,,,,,,,8.379,,,,,,,,,,,,,,,,,,,,,,,,,,123.107,,,, +9,1WYWB,15,ASP,,,,,,,,,,,,,,,,,,8.428,,,,,,,,,,,,,,,,,,,,,,,,,,122.263,,,, +10,1WYWB,16,LEU,,,,,,,,,,,,,,,,,,8.411,,,,,,,,,,,,,,,,,,,,,,,,,,123.781,,,, +11,1WYWB,17,GLY,,,,,,,,,,,,,,,,,,8.474,,,,,,,,,,,,,,,,,,,,,,,,,,108.979,,,, +12,1WYWB,18,ASP,,,,,,,,,,,,,,,,,,8.223,,,,,,,,,,,,,,,,,,,,,,,,,,120.494,,,, +13,1WYWB,19,LYS,,,,,,,,,,,,,,,,,,8.448,,,,,,,,,,,,,,,,,,,,,,,,,,122.135,,,, +14,1WYWB,20,LYS,,,,,,,,,,,,,,,,,,8.362,,,,,,,,,,,,,,,,,,,,,,,,,,122.148,,,, +15,1WYWB,21,GLU,,,,,,,,,,,,,,,,,,8.509,,,,,,,,,,,,,,,,,,,,,,,,,,121.949,,,, +16,1WYWB,22,GLY,,,,,,,,,,,,,,,,,,8.468,,,,,,,,,,,,,,,,,,,,,,,,,,109.737,,,, +17,1WYWB,23,GLU,,,,,,,,,,,,,,,,,,8.317,,,,,,,,,,,,,,,,,,,,,,,,,,121.365,,,, +18,1WYWB,24,TYR,,,,,,,,,,,,,,,,,,8.383,,,,,,,,,,,,,,,,,,,,,,,,,,119.393,,,, +19,1WYWB,25,ILE,,,,,,,,,,,,,,,,,,9.175,,,,,,,,,,,,,,,,,,,,,,,,,,116.765,,,, +20,1WYWB,26,LYS,,,,,,,,,,,,,,,,,,8.634,,,,,,,,,,,,,,,,,,,,,,,,,,124.403,,,, +21,1WYWB,27,LEU,,,,,,,,,,,,,,,,,,8.953,,,,,,,,,,,,,,,,,,,,,,,,,,124.192,,,, +22,1WYWB,28,LYS,,,,,,,,,,,,,,,,,,8.643,,,,,,,,,,,,,,,,,,,,,,,,,,120.731,,,, +23,1WYWB,29,VAL,,,,,,,,,,,,,,,,,,9.123,,,,,,,,,,,,,,,,,,,,,,,,,,124.16,,,, +24,1WYWB,30,ILE,,,,,,,,,,,,,,,,,,9.085,,,,,,,,,,,,,,,,,,,,,,,,,,128.351,,,, +25,1WYWB,31,GLY,,,,,,,,,,,,,,,,,,8.495,,,,,,,,,,,,,,,,,,,,,,,,,,113.374,,,, +26,1WYWB,32,GLN,,,,,,,,,,,,,,,,,,8.768,,,,,,,,,,,,,,,,,,,,,,,,,,120.547,,,, +27,1WYWB,33,ASP,,,,,,,,,,,,,,,,,,8.354,,,,,,,,,,,,,,,,,,,,,,,,,,118.411,,,, +28,1WYWB,34,SER,,,,,,,,,,,,,,,,,,8.018,,,,,,,,,,,,,,,,,,,,,,,,,,111.168,,,, +29,1WYWB,35,SER,,,,,,,,,,,,,,,,,,8.103,,,,,,,,,,,,,,,,,,,,,,,,,,117.554,,,, +30,1WYWB,36,GLU,,,,,,,,,,,,,,,,,,8.626,,,,,,,,,,,,,,,,,,,,,,,,,,121.813,,,, +31,1WYWB,37,ILE,,,,,,,,,,,,,,,,,,8.832,,,,,,,,,,,,,,,,,,,,,,,,,,125.094,,,, +32,1WYWB,38,HIS,,,,,,,,,,,,,,,,,,8.7,,,,,,,,,,,,,,,,,,,,,,,,,,125.705,,,, +33,1WYWB,39,PHE,,,,,,,,,,,,,,,,,,9.121,,,,,,,,,,,,,,,,,,,,,,,,,,120.04,,,, +34,1WYWB,40,LYS,,,,,,,,,,,,,,,,,,8.793,,,,,,,,,,,,,,,,,,,,,,,,,,123.822,,,, +35,1WYWB,41,VAL,,,,,,,,,,,,,,,,,,9.156,,,,,,,,,,,,,,,,,,,,,,,,,,119.736,,,, +36,1WYWB,42,LYS,,,,,,,,,,,,,,,,,,8.63,,,,,,,,,,,,,,,,,,,,,,,,,,122.371,,,, +37,1WYWB,43,MET,,,,,,,,,,,,,,,,,,8.586,,,,,,,,,,,,,,,,,,,,,,,,,,120.03,,,, +38,1WYWB,44,THR,,,,,,,,,,,,,,,,,,6.998,,,,,,,,,,,,,,,,,,,,,,,,,,100.178,,,, +39,1WYWB,45,THR,,,,,,,,,,,,,,,,,,7.202,,,,,,,,,,,,,,,,,,,,,,,,,,120.652,,,, +40,1WYWB,46,HIS,,,,,,,,,,,,,,,,,,8.819,,,,,,,,,,,,,,,,,,,,,,,,,,126.371,,,, +41,1WYWB,47,LEU,,,,,,,,,,,,,,,,,,9.365,,,,,,,,,,,,,,,,,,,,,,,,,,124.831,,,, +42,1WYWB,48,LYS,,,,,,,,,,,,,,,,,,8.553,,,,,,,,,,,,,,,,,,,,,,,,,,121.459,,,, +43,1WYWB,49,LYS,,,,,,,,,,,,,,,,,,7.521,,,,,,,,,,,,,,,,,,,,,,,,,,114.079,,,, +44,1WYWB,50,LEU,,,,,,,,,,,,,,,,,,6.755,,,,,,,,,,,,,,,,,,,,,,,,,,121.972,,,, +45,1WYWB,51,LYS,,,,,,,,,,,,,,,,,,7.575,,,,,,,,,,,,,,,,,,,,,,,,,,118.305,,,, +46,1WYWB,52,GLU,,,,,,,,,,,,,,,,,,8.515,,,,,,,,,,,,,,,,,,,,,,,,,,118.16,,,, +47,1WYWB,53,SER,,,,,,,,,,,,,,,,,,7.983,,,,,,,,,,,,,,,,,,,,,,,,,,115.728,,,, +48,1WYWB,54,TYR,,,,,,,,,,,,,,,,,,8.856,,,,,,,,,,,,,,,,,,,,,,,,,,122.731,,,, +49,1WYWB,55,CYS,,,,,,,,,,,,,,,,,,8.688,,,,,,,,,,,,,,,,,,,,,,,,,,117.468,,,, +50,1WYWB,56,GLN,,,,,,,,,,,,,,,,,,8.339,,,,,,,,,,,,,,,,,,,,,,,,,,119.252,,,, +51,1WYWB,57,ARG,,,,,,,,,,,,,,,,,,8.028,,,,,,,,,,,,,,,,,,,,,,,,,,120.21,,,, +52,1WYWB,58,GLN,,,,,,,,,,,,,,,,,,7.823,,,,,,,,,,,,,,,,,,,,,,,,,,114.213,,,, +53,1WYWB,59,GLY,,,,,,,,,,,,,,,,,,7.947,,,,,,,,,,,,,,,,,,,,,,,,,,109.817,,,, +54,1WYWB,60,VAL,,,,,,,,,,,,,,,,,,7.668,,,,,,,,,,,,,,,,,,,,,,,,,,112.076,,,, +55,1WYWB,62,MET,,,,,,,,,,,,,,,,,,9.015,,,,,,,,,,,,,,,,,,,,,,,,,,124.568,,,, +56,1WYWB,63,ASN,,,,,,,,,,,,,,,,,,8.439,,,,,,,,,,,,,,,,,,,,,,,,,,113.252,,,, +57,1WYWB,64,SER,,,,,,,,,,,,,,,,,,7.946,,,,,,,,,,,,,,,,,,,,,,,,,,113.147,,,, +58,1WYWB,65,LEU,,,,,,,,,,,,,,,,,,7.28,,,,,,,,,,,,,,,,,,,,,,,,,,121.012,,,, +59,1WYWB,66,ARG,,,,,,,,,,,,,,,,,,9.011,,,,,,,,,,,,,,,,,,,,,,,,,,120.207,,,, +60,1WYWB,67,PHE,,,,,,,,,,,,,,,,,,8.937,,,,,,,,,,,,,,,,,,,,,,,,,,122.595,,,, +61,1WYWB,68,LEU,,,,,,,,,,,,,,,,,,9.755,,,,,,,,,,,,,,,,,,,,,,,,,,124.274,,,, +62,1WYWB,69,PHE,,,,,,,,,,,,,,,,,,8.978,,,,,,,,,,,,,,,,,,,,,,,,,,119.456,,,, +63,1WYWB,70,GLU,,,,,,,,,,,,,,,,,,9.388,,,,,,,,,,,,,,,,,,,,,,,,,,129.292,,,, +64,1WYWB,71,GLY,,,,,,,,,,,,,,,,,,8.878,,,,,,,,,,,,,,,,,,,,,,,,,,103.2,,,, +65,1WYWB,72,GLN,,,,,,,,,,,,,,,,,,8.005,,,,,,,,,,,,,,,,,,,,,,,,,,120.758,,,, +66,1WYWB,73,ARG,,,,,,,,,,,,,,,,,,8.688,,,,,,,,,,,,,,,,,,,,,,,,,,124.491,,,, +67,1WYWB,74,ILE,,,,,,,,,,,,,,,,,,9.038,,,,,,,,,,,,,,,,,,,,,,,,,,126.999,,,, +68,1WYWB,75,ALA,,,,,,,,,,,,,,,,,,10.936,,,,,,,,,,,,,,,,,,,,,,,,,,139.516,,,, +69,1WYWB,76,ASP,,,,,,,,,,,,,,,,,,8.784,,,,,,,,,,,,,,,,,,,,,,,,,,120.55,,,, +70,1WYWB,77,ASN,,,,,,,,,,,,,,,,,,7.749,,,,,,,,,,,,,,,,,,,,,,,,,,109.577,,,, +71,1WYWB,78,HIS,,,,,,,,,,,,,,,,,,7.165,,,,,,,,,,,,,,,,,,,,,,,,,,119.873,,,, +72,1WYWB,79,THR,,,,,,,,,,,,,,,,,,7.326,,,,,,,,,,,,,,,,,,,,,,,,,,108.375,,,, +73,1WYWB,81,LYS,,,,,,,,,,,,,,,,,,8.095,,,,,,,,,,,,,,,,,,,,,,,,,,115.393,,,, +74,1WYWB,82,GLU,,,,,,,,,,,,,,,,,,7.986,,,,,,,,,,,,,,,,,,,,,,,,,,120.843,,,, +75,1WYWB,83,LEU,,,,,,,,,,,,,,,,,,7.501,,,,,,,,,,,,,,,,,,,,,,,,,,115.17,,,, +76,1WYWB,84,GLY,,,,,,,,,,,,,,,,,,7.664,,,,,,,,,,,,,,,,,,,,,,,,,,108.097,,,, +77,1WYWB,85,MET,,,,,,,,,,,,,,,,,,7.643,,,,,,,,,,,,,,,,,,,,,,,,,,117.757,,,, +78,1WYWB,86,GLU,,,,,,,,,,,,,,,,,,9.328,,,,,,,,,,,,,,,,,,,,,,,,,,121.122,,,, +79,1WYWB,87,GLU,,,,,,,,,,,,,,,,,,8.297,,,,,,,,,,,,,,,,,,,,,,,,,,119.933,,,, +80,1WYWB,88,GLU,,,,,,,,,,,,,,,,,,9.375,,,,,,,,,,,,,,,,,,,,,,,,,,119.007,,,, +81,1WYWB,89,ASP,,,,,,,,,,,,,,,,,,8.17,,,,,,,,,,,,,,,,,,,,,,,,,,120.344,,,, +82,1WYWB,90,VAL,,,,,,,,,,,,,,,,,,8.21,,,,,,,,,,,,,,,,,,,,,,,,,,116.732,,,, +83,1WYWB,91,ILE,,,,,,,,,,,,,,,,,,9.174,,,,,,,,,,,,,,,,,,,,,,,,,,127.39,,,, +84,1WYWB,92,GLU,,,,,,,,,,,,,,,,,,8.874,,,,,,,,,,,,,,,,,,,,,,,,,,125.904,,,, +85,1WYWB,93,VAL,,,,,,,,,,,,,,,,,,7.789,,,,,,,,,,,,,,,,,,,,,,,,,,119.803,,,, +86,1WYWB,94,TYR,,,,,,,,,,,,,,,,,,8.551,,,,,,,,,,,,,,,,,,,,,,,,,,124.285,,,, +87,1WYWB,95,GLN,,,,,,,,,,,,,,,,,,8.736,,,,,,,,,,,,,,,,,,,,,,,,,,120.841,,,, +88,1WYWB,96,GLU,,,,,,,,,,,,,,,,,,8.438,,,,,,,,,,,,,,,,,,,,,,,,,,125.202,,,, +89,1WYWB,97,GLN,,,,,,,,,,,,,,,,,,8.797,,,,,,,,,,,,,,,,,,,,,,,,,,122.979,,,, +90,1WYWB,98,THR,,,,,,,,,,,,,,,,,,8.409,,,,,,,,,,,,,,,,,,,,,,,,,,116.157,,,, +91,1WYWB,99,GLY,,,,,,,,,,,,,,,,,,8.522,,,,,,,,,,,,,,,,,,,,,,,,,,111.917,,,, +92,1WYWB,100,GLY,,,,,,,,,,,,,,,,,,8.043,,,,,,,,,,,,,,,,,,,,,,,,,,115.428,,,, diff --git a/train_model/test_targets/1WZVA.csv b/train_model/test_targets/1WZVA.csv index 6064b60..82389a2 100644 --- a/train_model/test_targets/1WZVA.csv +++ b/train_model/test_targets/1WZVA.csv @@ -1,151 +1,147 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1WZVA,ALA,2,8.73,,179.06,54.73,19.7,125.03 -1WZVA,SER,3,8.25,,176.73,60.99,62.38,111.71 -1WZVA,MET,4,8.84,,,58.52,29.28,118.44 -1WZVA,ARG,5,,4.22,178.23,58.65,31.73, -1WZVA,VAL,6,8.18,3.35,177.92,67.08,,118.81 -1WZVA,VAL,7,8.01,3.69,178.24,66.58,31.74,117.92 -1WZVA,LYS,8,7.35,4.2,179.08,58.51,31.88,119.95 -1WZVA,GLU,9,8.42,4.18,180.03,60.32,30.59,118.36 -1WZVA,LEU,10,8.54,3.93,178.16,57.58,39.88,121.0 -1WZVA,GLU,11,8.11,,179.8,59.34,29.49,118.31 -1WZVA,ASP,12,8.1,,179.53,57.38,40.48,118.31 -1WZVA,LEU,13,7.66,,178.1,57.4,43.05,121.22 -1WZVA,GLN,14,8.35,3.86,179.24,58.09,28.72,114.39 -1WZVA,LYS,15,7.72,4.09,177.47,58.19,33.03,117.37 -1WZVA,LYS,16,7.16,,,53.4,32.71,117.77 -1WZVA,PRO,17,,,,,, -1WZVA,PRO,18,,,,,, -1WZVA,PRO,19,,,176.46,64.64,31.61, -1WZVA,TYR,20,5.95,,173.98,54.69,37.59,108.74 -1WZVA,LEU,21,7.37,,176.62,53.01,46.79,123.01 -1WZVA,ARG,22,9.11,4.76,174.76,52.61,34.11,120.41 -1WZVA,ASN,23,9.0,,174.44,53.03,36.19,116.19 -1WZVA,LEU,24,7.97,4.94,177.59,55.51,41.72,119.45 -1WZVA,SER,25,9.16,,172.7,57.29,65.77,122.08 -1WZVA,SER,26,8.4,,175.45,57.14,65.31,115.43 -1WZVA,ASP,27,8.71,4.68,,54.41,42.19,124.27 -1WZVA,ASP,28,8.72,,176.74,56.65,40.81,125.01 -1WZVA,ALA,29,8.58,,177.7,52.21,19.37,120.71 -1WZVA,ASN,30,7.76,4.8,174.43,52.36,38.74,116.42 -1WZVA,VAL,31,8.28,,174.25,62.51,31.64,120.38 -1WZVA,LEU,32,7.66,4.33,175.78,54.36,39.34,114.32 -1WZVA,VAL,33,7.65,,174.79,61.63,34.67,119.85 -1WZVA,TRP,34,9.66,,175.73,52.47,33.29,125.21 -1WZVA,HIS,35,9.08,,173.94,54.2,32.83,117.98 -1WZVA,ALA,36,8.24,,174.36,51.46,23.35,118.7 -1WZVA,LEU,37,8.72,,174.95,53.63,44.89,119.17 -1WZVA,LEU,38,9.51,,176.77,53.57,44.92,124.97 -1WZVA,LEU,39,9.4,,,53.69,,130.07 -1WZVA,PRO,40,,,176.61,63.02,33.23, -1WZVA,ASP,41,9.02,5.16,176.39,53.77,43.16,120.25 -1WZVA,GLN,42,7.68,,,52.24,30.19,120.11 -1WZVA,PRO,43,,,,,, -1WZVA,PRO,44,,,175.01,64.19,33.7, -1WZVA,TYR,45,7.81,,175.06,59.61,38.02,122.84 -1WZVA,HIS,46,8.28,,175.79,56.64,30.1,114.06 -1WZVA,LEU,47,7.31,,178.66,55.93,43.4,119.06 -1WZVA,LYS,48,7.61,,172.22,52.83,36.96,115.69 -1WZVA,ALA,49,9.11,,175.04,49.73,23.35,120.99 -1WZVA,PHE,50,8.54,,174.78,57.33,43.85,114.29 -1WZVA,ASN,51,9.53,5.25,174.88,54.68,40.06,122.8 -1WZVA,LEU,52,9.28,5.03,175.89,53.28,46.36,121.74 -1WZVA,ARG,53,9.01,,175.16,54.82,33.78,122.59 -1WZVA,ILE,54,9.08,,173.56,59.9,39.96,129.54 -1WZVA,SER,55,8.85,,173.1,55.58,64.67,119.61 -1WZVA,PHE,56,8.92,,,55.29,39.32,124.74 -1WZVA,PRO,57,,,,,, -1WZVA,PRO,58,,,177.85,64.81,31.39, -1WZVA,GLU,59,8.48,4.36,177.07,56.91,29.25,111.98 -1WZVA,TYR,60,8.23,,,57.86,39.26,123.6 -1WZVA,PRO,61,,,175.27,63.59,32.87, -1WZVA,PHE,62,9.35,,175.94,60.54,37.85,125.79 -1WZVA,LYS,63,7.05,,,52.74,35.7,117.51 -1WZVA,PRO,64,,,,,, -1WZVA,PRO,65,,4.23,174.53,61.42,31.64, -1WZVA,MET,66,8.32,4.47,175.02,53.98,34.6,117.16 -1WZVA,ILE,67,8.32,4.7,173.49,59.67,40.37,123.08 -1WZVA,LYS,68,8.44,,175.99,54.19,36.59,123.67 -1WZVA,PHE,69,9.58,,177.64,59.01,39.76,122.66 -1WZVA,THR,70,8.93,4.48,175.69,61.78,67.17,114.41 -1WZVA,THR,71,7.49,,174.22,61.89,71.07,121.82 -1WZVA,LYS,72,8.85,4.22,175.23,57.82,32.9,126.47 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+94,1WZVA,100,THR,,,,,,,,,,,,,,,,,,9.91,,,,,,,,,,,,,,,,,,,,,,,,,,122.853,,,, +95,1WZVA,102,GLN,,,29.313,,,,,,,,35.221,,,,,,,,4.266,,,,,,,,,,,,,7.766,6.998,,,,,2.363,,,,,,,,,,111.61 +96,1WZVA,103,VAL,177.325,66.523,31.741,,,,,,,,,22.69,,,,,,7.72,3.567,,,,,,,,,,,,,,,,1.127,,,,,,,,,122.593,,,, +97,1WZVA,104,LEU,177.935,57.723,41.608,,25.923,,,,,,,,,,,,,8.562,,,,,,,,,,,,,,,,,,,,,,,,,,118.134,,,, +98,1WZVA,105,GLU,178.171,59.582,30.116,,,,,,,,,,,,,,,7.758,4.035,,,,,,,,,,,,,,,,,,,2.36,,,,,,120.177,,,, +99,1WZVA,106,ALA,180.607,54.88,18.166,,,,,,,,,,,,,,,7.6,,1.616,,,,,,,,,,,,,,,,,,,,,,,,121.151,,,, +100,1WZVA,107,LEU,176.559,57.921,41.603,,24.741,,,,,,27.237,,,,,,,8.383,,,,,0.794,,,,,,,,,,,,,,,,,,,,,121.104,,,, +101,1WZVA,108,ASN,177.104,57.571,38.788,,,,,,,,,,,,,,,8.047,,,2.368,,,,,,,,,,,,,,,,,,,,,,,117.77,,,, +102,1WZVA,109,VAL,177.044,66.522,31.707,,,,,,,,,23.182,21.072,,,,,7.752,3.632,,,,,,,,,,,,,,,,1.019,,,,,,,,,117.48,,,, +103,1WZVA,110,LEU,178.179,56.991,42.782,,,,,,,,26.848,,,,,,,7.453,,,1.894,,1.08,,,,,,,,,,,,,,,,,,,,,119.986,,,, +104,1WZVA,111,VAL,177.031,65.828,30.613,,,,,,,,,23.537,,,,,,8.126,,2.998,,,,,,,,,,,,,,,0.351,,,0.551,,,,,,115.819,,,, +105,1WZVA,112,ASN,175.432,55.573,40.28,,,,,,,,,,,,,,,7.265,4.585,,2.757,,,,7.178,6.778,,,,,,,,,,,,,,,,,,112.843,112.455,,, +106,1WZVA,113,ARG,,53.02,30.533,,,,,,,,,,,,,,,8.329,,,,,,,,,,,,,,,,,,,,,,,,,,121.241,,,, +107,1WZVA,114,PRO,175.828,63.185,32.182,,,,,,,,,,,,,,,,4.502,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +108,1WZVA,115,ASN,176.748,51.382,39.226,,,,,,,,,,,,,,,8.843,,,2.819,,,,7.65,7.111,,,,,,,,,,,,,,,,,,120.208,111.962,,, +109,1WZVA,116,ILE,175.492,62.185,37.625,,13.812,,,,,,,26.439,19.717,,,,,8.369,3.743,1.768,,,,,,,,,,,,,,,,1.223,,0.768,,,,,,118.323,,,, +110,1WZVA,117,ARG,176.861,57.406,30.156,,,,,,,,,,,,,,,7.925,4.154,,,,,3.197,,,,,,,,,,,,,,1.64,,,,,,119.3,,,, +111,1WZVA,118,GLU,,53.666,30.216,,,,,,,,,,,,,,,6.933,,,,,,,,,,,,,,,,,,,,,,,,,,116.577,,,, +112,1WZVA,119,PRO,176.476,63.071,,,,,,,,,,,,,,,,,,,1.75,,,,,,,,,,,,,,,,,1.468,,,,,,,,,, +113,1WZVA,120,LEU,177.48,55.685,44.083,,23.185,,,,,,25.979,,,,,,,8.311,,,1.385,,0.843,,,,,,,,,,,,,,,,,,,,,117.768,,,, +114,1WZVA,121,ARG,176.137,54.781,31.421,,,,,,,,,,,,,,,7.852,,,,,,,,,,,,,,,,,,,,,,,,,,118.603,,,, +115,1WZVA,122,MET,177.212,58.392,31.874,,,,,,,,,,,,,,,9.138,3.939,,2.604,,,,,,,,,,,,,,,,,,,,,,,125.881,,,, +116,1WZVA,123,ASP,179.451,56.025,37.583,,,,,,,,,,,,,,,9.207,,,2.562,2.829,,,,,,,,,,,,,,,,,,,,,,116.699,,,, +117,1WZVA,124,LEU,178.111,58.511,42.384,,,,,,,,,,,,,,,7.283,,,1.467,,,,,,,,,,,,,,,,,,,,,,,122.696,,,, +118,1WZVA,125,ALA,178.791,55.398,18.448,,,,,,,,,,,,,,,7.633,4.959,1.482,,,,,,,,,,,,,,,,,,,,,,,,121.231,,,, +119,1WZVA,126,ASP,177.973,57.275,40.562,,,,,,,,,,,,,,,8.36,,,2.641,,,,,,,,,,,,,,,,,,,,,,,118.45,,,, +120,1WZVA,127,LEU,,58.131,42.548,,,,,,,,25.8,,,,,,,7.704,4.009,,,,0.734,,,,,,,,,,,,,,,,,,,,,121.051,,,, +121,1WZVA,128,LEU,177.656,58.468,41.242,,22.797,,,,,,25.507,,,,,,,8.032,,,,,0.301,0.65,,,,,,,,,,,,,,,,,,,,118.217,,,, +122,1WZVA,129,THR,176.216,65.176,69.241,,,,,,,,,,,,,,,7.539,4.237,3.949,,,,,,,,,,,,,,,,,,1.191,,,,,,109.693,,,, +123,1WZVA,130,GLN,177.168,57.655,29.9,,,,,,,,33.842,,,,,,,8.453,4.24,,,,,,,,,,,,,7.598,6.791,,,,,2.502,,,,,,118.774,,,,111.844 +124,1WZVA,131,ASN,,50.967,38.539,,,,,,,,,,,,,,,9.098,,,,,,,7.857,6.89,,,,,,,,,,,,,,,,,,116.552,112.448,,, +125,1WZVA,132,PRO,179.476,65.438,31.556,,,,,,,,,,,,,,,,4.393,,2.077,,,,,,,,,,,,,,,,,,,,,,,,,,, +126,1WZVA,133,GLU,178.816,59.75,29.153,,,,,,,,,,,,,,,8.77,4.14,,,,,,,,,,,,,,,,,,,2.341,,,,,,118.261,,,, +127,1WZVA,134,LEU,178.584,57.115,42.127,,,,,,,,25.499,,,,,,,7.425,,,,,0.948,,,,,,,,,,,,,,,,,,,,,123.115,,,, +128,1WZVA,135,PHE,176.453,63.436,39.134,,,,,,,,,,,,,,,8.304,,,2.821,3.34,,,,,,,,,,,,,,,,,,,,,,118.3,,,, +129,1WZVA,136,ARG,178.005,60.234,29.374,,,,,,,,,,,,,,,8.464,,,1.782,,,,,,,,,,,,,,,,,,,,,,,117.896,,,, +130,1WZVA,137,LYS,179.186,59.772,32.621,,,,,,,,,,,,,,,7.85,3.988,,1.897,,,1.615,,,,,,,,,,,,,,,,,,,,120.498,,,, +131,1WZVA,138,ASN,178.034,55.081,37.966,,,,,,,,,,,,,,,8.36,,,2.604,,,,7.785,7.274,,,,,,,,,,,,,,,,,,119.456,108.417,,, +132,1WZVA,139,ALA,180.774,55.192,18.295,,,,,,,,,,,,,,,8.882,,1.093,,,,,,,,,,,,,,,,,,,,,,,,123.033,,,, +133,1WZVA,140,GLU,177.535,60.713,30.165,,,,,,,,,,,,,,,8.959,,,2.152,,,,,,,,,,,,,,,,,,,,,,,124.475,,,, +134,1WZVA,141,GLU,179.201,59.843,29.417,,,,,,,,,,,,,,,7.944,3.888,,2.121,,,,,,,,,,,,,,,,,2.407,,,,,,118.991,,,, +135,1WZVA,142,PHE,179.79,62.27,39.503,,,,,,,,,,,,,,,8.269,,,3.154,,,,,,,,,,,,,,,,,,,,,,,120.353,,,, +136,1WZVA,143,THR,176.092,67.705,68.878,,,,,,,,,,,,,,,8.624,,,,,,,,,,,,,,,,,,,,,,,,,,120.563,,,, +137,1WZVA,144,LEU,178.849,57.869,41.801,,25.235,,,,,,,,,,,,,8.227,,,1.802,,0.849,,,,,,,,,,,,,,,,,,,,,119.884,,,, +138,1WZVA,145,ARG,177.831,58.686,30.969,,,,,,,,,,,,,,,7.825,,,,,,2.719,,,,,,,,,,,,,,1.36,,,,,,118.067,,,, +139,1WZVA,146,PHE,176.196,58.613,41.78,,,,,,,,,,,,,,,7.661,4.85,,2.641,,,,,,,,,,,,,,,,,,,,,,,112.361,,,, +140,1WZVA,147,GLY,172.655,45.113,,,,,,,,,,,,,,,,8.382,3.6384999999999996,,,,,,,,,,,,,,,,,,,,,,,,,107.341,,,, +141,1WZVA,148,VAL,175.566,61.066,33.13,,,,,,,,,21.525,,,,,,8.31,4.224,1.792,,,,,,,,,,,,,,,0.958,,,,,,,,,120.324,,,, +142,1WZVA,149,ASP,176.02,55.963,40.586,,,,,,,,,,,,,,,8.351,,,2.445,,,,,,,,,,,,,,,,,,,,,,,123.869,,,, +143,1WZVA,150,ARG,,53.93,31.462,,,,,,,,,,,,,,,8.48,,,,,,,,,,,,,,,,,,,,,,,,,,122.597,,,, +144,1WZVA,151,PRO,175.44,62.889,32.089,,,,,,,,,,,,,,,,4.51,,2.321,,,3.307,,,,,,,,,,,,,,1.879,,,,,,,,,, +145,1WZVA,152,SER,,60.559,64.463,,,,,,,,,,,,,,,8.109,,,,,,,,,,,,,,,,,,,,,,,,,,121.332,,,, diff --git a/train_model/test_targets/1XIOA.csv b/train_model/test_targets/1XIOA.csv index 7fba240..fcf3ca2 100644 --- a/train_model/test_targets/1XIOA.csv +++ b/train_model/test_targets/1XIOA.csv @@ -1,218 +1,170 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1XIOA,MET,1,,,,,, -1XIOA,ASN,2,,,,,, -1XIOA,LEU,3,,,,,, -1XIOA,GLU,4,,,,,, -1XIOA,SER,5,,,,,, -1XIOA,LEU,6,,,177.23,57.07,42.67,117.55 -1XIOA,LEU,7,,,178.73,58.27,40.87,117.85 -1XIOA,HIS,8,,,178.33,63.07,28.27,116.25 -1XIOA,TRP,9,,,180.03,60.67,,120.25 -1XIOA,ILE,10,,,178.03,65.67,37.07,120.35 -1XIOA,TYR,11,,,177.73,63.27,,121.65 -1XIOA,VAL,12,,,180.23,67.77,31.57,121.95 -1XIOA,ALA,13,,,179.63,55.57,,124.65 -1XIOA,GLY,14,,,176.03,47.87,,107.05 -1XIOA,MET,15,,,178.53,56.57,34.97,121.45 -1XIOA,THR,16,,,,,, -1XIOA,ILE,17,,,,,, -1XIOA,GLY,18,,,,,, -1XIOA,ALA,19,,,,,, -1XIOA,LEU,20,,,,,, -1XIOA,HIS,21,,,,,, -1XIOA,PHE,22,,,,,, -1XIOA,TRP,23,,,,,, -1XIOA,SER,24,,,,,, -1XIOA,LEU,25,,,178.83,57.77,41.67,122.45 -1XIOA,SER,26,,,,,, -1XIOA,ARG,27,,,,,, -1XIOA,ASN,28,,,,,, -1XIOA,PRO,29,,,,,, -1XIOA,ARG,30,,,,,, -1XIOA,GLY,31,,,,,, -1XIOA,VAL,32,,,,,, -1XIOA,PRO,33,,,,,, -1XIOA,GLN,34,,,,,, -1XIOA,TYR,35,,,,,, -1XIOA,GLU,36,,,,,, -1XIOA,TYR,37,,,,,, -1XIOA,LEU,38,,,,,, -1XIOA,VAL,39,,,176.93,68.27,32.57,118.65 -1XIOA,ALA,40,,,178.43,54.97,18.77,119.05 -1XIOA,MET,41,,,177.03,58.87,33.97,111.15 -1XIOA,PHE,42,,,177.83,62.87,40.07,119.95 -1XIOA,ILE,43,,,175.13,67.57,,115.55 -1XIOA,PRO,44,,,178.93,65.17,32.27,132.65 -1XIOA,ILE,45,,,176.43,64.27,36.77,120.05 -1XIOA,TRP,46,,,177.53,60.57,29.07,120.55 -1XIOA,SER,47,,,178.13,59.87,65.37,106.85 -1XIOA,GLY,48,,,175.33,47.17,,106.85 -1XIOA,LEU,49,,,178.83,57.97,41.07,121.95 -1XIOA,ALA,50,,,179.13,54.97,17.87,121.55 -1XIOA,TYR,51,,,178.73,60.37,38.17,119.55 -1XIOA,MET,52,,,177.93,58.87,32.87,126.65 -1XIOA,ALA,53,,,179.63,54.47,17.17,118.85 -1XIOA,MET,54,,,181.13,58.47,,114.45 -1XIOA,ALA,55,,,179.83,55.27,15.37,127.55 -1XIOA,ILE,56,,,174.83,60.17,35.87,111.65 -1XIOA,ASP,57,,,175.43,56.27,38.37,115.75 -1XIOA,ILE,67,,,176.93,58.87,35.87,119.55 -1XIOA,ALA,68,,,177.73,50.67,17.37,134.65 -1XIOA,HIS,69,,,176.63,54.97,24.97,129.85 -1XIOA,TYR,70,,,177.83,59.67,36.67,121.95 -1XIOA,ALA,71,,,179.23,54.97,16.97,125.25 -1XIOA,ARG,72,,,176.43,59.17,28.47,114.35 -1XIOA,TYR,73,,,177.73,59.47,37.57,113.05 -1XIOA,ILE,74,,,177.53,65.67,37.37,120.25 -1XIOA,ASP,75,,,178.73,55.77,40.57,116.55 -1XIOA,TRP,76,,,180.03,56.27,29.77,115.15 -1XIOA,MET,77,,,173.23,57.77,32.07,125.85 -1XIOA,VAL,78,,,179.13,63.07,34.17,110.05 -1XIOA,THR,79,,,178.03,65.77,70.17,107.75 -1XIOA,THR,80,,,177.03,66.67,67.77,113.15 -1XIOA,PRO,81,,,179.33,66.57,31.57,138.05 -1XIOA,LEU,82,,,178.13,57.47,40.77,114.05 -1XIOA,LEU,83,,,179.83,57.87,,121.25 -1XIOA,LEU,84,,,179.83,57.57,41.57,118.85 -1XIOA,LEU,85,,,177.33,57.87,40.17,127.35 -1XIOA,SER,86,,,178.93,64.07,63.27,116.55 -1XIOA,LEU,87,,,178.83,57.77,41.67,122.45 -1XIOA,SER,88,,,,,, -1XIOA,TRP,89,,,,,, -1XIOA,THR,90,,,,,, -1XIOA,ALA,91,,,,,, -1XIOA,MET,92,,,,,, -1XIOA,GLN,93,,,,,, -1XIOA,PHE,94,,,,,, -1XIOA,ILE,95,,,,,, -1XIOA,LYS,96,,,,,, -1XIOA,LYS,97,,,,,, -1XIOA,ASP,98,,,,,, -1XIOA,TRP,99,,,,,, -1XIOA,THR,100,,,,,, -1XIOA,LEU,101,,,,,, -1XIOA,ILE,102,,,178.23,66.17,,117.55 -1XIOA,GLY,103,,,176.73,47.27,,107.95 -1XIOA,PHE,104,,,,59.37,,125.75 -1XIOA,LEU,105,,,,,, -1XIOA,MET,106,,,177.73,60.97,34.87,114.35 -1XIOA,SER,107,,,177.13,62.07,,112.25 -1XIOA,THR,108,,,177.43,68.07,67.27,121.55 -1XIOA,GLN,109,,,178.83,56.97,26.37,122.45 -1XIOA,ILE,110,,,180.83,63.77,36.27,120.65 -1XIOA,VAL,111,,,178.93,67.47,,123.85 -1XIOA,VAL,112,,,177.53,67.17,31.47,121.95 -1XIOA,ILE,113,,,178.73,61.27,34.37,113.75 -1XIOA,THR,114,,,176.33,68.47,67.67,118.55 -1XIOA,SER,115,,,176.13,63.57,62.07,116.85 -1XIOA,GLY,116,,,173.53,47.47,,107.15 -1XIOA,LEU,117,,,177.13,57.07,40.67,123.65 -1XIOA,ILE,118,,,,64.97,,116.95 -1XIOA,ALA,119,,,,,, -1XIOA,ASP,120,,,,,, -1XIOA,LEU,121,,,177.03,54.07,42.77,115.65 -1XIOA,SER,122,,,174.73,61.37,63.47,115.65 -1XIOA,GLU,123,,,,55.07,,122.75 -1XIOA,ARG,124,,,,,, -1XIOA,ASP,125,,,,,, -1XIOA,TRP,126,,,176.73,59.67,27.07,116.25 -1XIOA,VAL,127,,,177.33,65.47,31.37,122.65 -1XIOA,ARG,128,,,179.23,60.07,30.37,120.15 -1XIOA,TYR,129,,,,,, -1XIOA,LEU,130,,,178.93,59.07,,123.55 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+104,1XIOA,146,ILE,178.4,64.4,35.6,,13.3,,,,,,,24.2,16.9,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,114.7,,,, +105,1XIOA,147,TRP,175.5,60.0,30.0,,127.1,,,,,,114.2,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,120.8,,,, +106,1XIOA,148,ASN,172.0,55.1,39.1,,,,,,,,176.7,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,116.9,,,, +107,1XIOA,156,THR,174.9,61.8,69.3,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,104.7,,,, +108,1XIOA,157,GLN,173.3,55.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,120.5,,,, +109,1XIOA,158,SER,174.8,57.8,65.3,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,113.0,,,, +110,1XIOA,159,SER,176.7,61.8,62.7,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,118.2,,,, +111,1XIOA,160,GLU,179.6,60.3,29.4,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,119.5,,,, +112,1XIOA,161,LEU,178.9,56.8,41.0,,22.8,,,,,,28.1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,124.9,,,, +113,1XIOA,162,ALA,179.9,56.2,18.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,123.1,,,, +114,1XIOA,163,ASN,178.1,55.9,38.3,,,,,,,,176.2,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,115.7,,,, +115,1XIOA,164,LEU,178.0,58.3,41.0,,26.1,22.8,,,,,27.5,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,123.5,,,, +116,1XIOA,165,TYR,176.1,63.7,38.7,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,118.9,,,, +117,1XIOA,166,ASP,179.4,56.9,39.8,,,,,,,,180.1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,118.9,,,, +118,1XIOA,167,LYS,178.4,60.0,32.4,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,123.2,,,, +119,1XIOA,169,VAL,178.8,64.7,30.1,,,,,,,,,22.9,19.1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,119.8,,,, +120,1XIOA,170,THR,174.4,69.5,68.0,,,,,,,,,,21.7,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,125.1,,,, +121,1XIOA,171,TYR,175.4,62.8,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,123.1,,,, +122,1XIOA,172,PHE,176.8,60.7,41.9,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,118.1,,,, +123,1XIOA,173,THR,174.9,69.1,,,,,,,,,,,21.5,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,113.1,,,, +124,1XIOA,174,VAL,175.8,67.4,31.8,,,,,,,,,23.3,22.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,117.8,,,, +125,1XIOA,175,LEU,179.9,57.5,41.8,,26.7,23.5,,,,,27.8,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,112.8,,,, +126,1XIOA,176,TRP,179.6,62.6,27.1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,117.7,,,, +127,1XIOA,177,ILE,175.7,65.5,38.2,,,,,,,,,,18.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,118.2,,,, +128,1XIOA,178,GLY,174.8,47.6,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,102.1,,,, +129,1XIOA,179,TYR,175.2,63.5,35.4,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,115.7,,,, +130,1XIOA,180,PRO,180.0,65.1,29.0,49.7,,,,,,,27.7,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,132.2,,,, +131,1XIOA,181,ILE,175.4,65.5,37.6,,13.8,,,,,,,28.7,17.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,121.4,,,, +132,1XIOA,182,VAL,177.3,67.1,30.7,,,,,,,,,24.2,23.2,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,118.8,,,, +133,1XIOA,183,TRP,179.0,62.8,32.5,,127.6,129.1,,,,,112.2,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,116.5,,,, +134,1XIOA,184,ILE,175.0,60.7,39.6,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,113.1,,,, +135,1XIOA,185,ILE,176.5,63.0,38.7,,14.7,,,,,,,,18.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,112.8,,,, +136,1XIOA,186,GLY,173.8,45.2,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,109.8,,,, +137,1XIOA,187,PRO,176.9,64.9,33.1,49.8,,,,,,,27.3,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,133.4,,,, +138,1XIOA,188,SER,172.6,61.8,60.7,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,109.1,,,, +139,1XIOA,189,GLY,173.9,44.2,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,109.0,,,, +140,1XIOA,190,PHE,177.2,56.5,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,125.3,,,, +141,1XIOA,191,GLY,174.7,46.7,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,105.6,,,, +142,1XIOA,192,TRP,177.1,57.5,29.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,121.0,,,, +143,1XIOA,193,ILE,175.1,58.6,40.2,,13.2,,,,,,,27.2,18.5,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,106.5,,,, +144,1XIOA,194,ASN,175.7,51.4,39.3,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,118.5,,,, +145,1XIOA,195,GLN,176.8,57.7,29.3,180.7,,,,,,,34.4,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,116.2,,,, +146,1XIOA,196,THR,175.9,67.8,,,,,,,,,,,23.3,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,117.7,,,, +147,1XIOA,197,ILE,177.5,63.6,37.2,,,,,,,,,27.4,18.8,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,119.6,,,, +148,1XIOA,198,ASP,177.0,59.0,44.0,,,,,,,,177.8,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,123.5,,,, +149,1XIOA,199,THR,175.8,68.1,,,,,,,,,,,23.6,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,116.6,,,, +150,1XIOA,200,PHE,178.4,62.1,39.1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,120.3,,,, +151,1XIOA,201,LEU,178.5,58.4,41.9,,26.9,22.6,,,,,27.4,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,120.4,,,, +152,1XIOA,202,PHE,174.6,60.9,35.8,,,,,131.1,,,140.4,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,115.3,,,, +153,1XIOA,203,CYS,175.3,62.7,28.7,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,117.7,,,, +154,1XIOA,204,LEU,178.4,59.1,43.9,,25.9,25.1,,,,,27.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,121.6,,,, +155,1XIOA,205,LEU,180.0,60.0,38.2,,24.0,22.5,,,,,27.6,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,115.0,,,, +156,1XIOA,206,PRO,177.4,66.6,29.5,51.2,,,,,,,28.6,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,139.3,,,, +157,1XIOA,207,PHE,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,121.6,,,, +158,1XIOA,209,SER,171.3,60.7,63.5,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,115.5,,,, +159,1XIOA,210,LYS,173.0,57.3,33.3,30.3,,,55.7,,,,29.4,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,117.5,,,, +160,1XIOA,211,VAL,177.8,65.6,31.7,,,,,,,,,23.6,22.1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,116.9,,,, +161,1XIOA,212,GLY,173.3,48.3,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,101.7,,,, +162,1XIOA,213,PHE,175.6,62.1,40.5,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,119.9,,,, +163,1XIOA,214,SER,175.2,62.9,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,116.4,,,, +164,1XIOA,216,LEU,179.9,57.8,42.5,,,22.9,,,,,26.1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,119.1,,,, +165,1XIOA,217,ASP,177.1,57.9,42.2,,,,,,,,176.1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,121.0,,,, +166,1XIOA,218,LEU,180.8,58.0,42.0,,,21.6,,,,,26.1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,114.8,,,, +167,1XIOA,219,HIS,178.4,61.4,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,114.1,,,, +168,1XIOA,220,GLY,176.6,47.5,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,109.5,,,, diff --git a/train_model/test_targets/1XRKB.csv b/train_model/test_targets/1XRKB.csv index 325e73d..635d233 100644 --- a/train_model/test_targets/1XRKB.csv +++ b/train_model/test_targets/1XRKB.csv @@ -1,122 +1,125 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1XRKB,ALA,2,8.215,4.9,177.275,51.35,20.95,124.79499999999999 -1XRKB,LYS,3,8.715,4.8,,54.644999999999996,36.45,121.04499999999999 -1XRKB,LEU,4,,5.0,177.365,56.045,40.45, -1XRKB,THR,5,8.995000000000001,4.6,175.73,63.230000000000004,68.95,115.685 -1XRKB,SER,6,7.605,4.7,171.985,58.525,64.35,114.53 -1XRKB,ALA,7,8.629999999999999,5.8,175.79000000000002,50.855000000000004,23.85,123.42 -1XRKB,VAL,8,9.565,4.5,,59.55,35.85,122.125 -1XRKB,PRO,9,,4.8,174.485,61.29,33.25, -1XRKB,VAL,10,8.844999999999999,4.5,176.25,60.21,31.25,122.34 -1XRKB,LEU,11,8.885,4.3,176.67000000000002,53.935,40.75,126.65 -1XRKB,THR,12,9.095,5.5,175.49,59.41,72.15,109.005 -1XRKB,ALA,13,8.05,4.4,176.635,51.95,22.15,116.82 -1XRKB,ARG,14,8.07,4.8,177.335,57.754999999999995,29.55,120.285 -1XRKB,ASP,15,8.004999999999999,4.9,176.39,51.48,40.45,118.99 -1XRKB,VAL,16,8.8,3.1,177.095,66.875,31.55,127.535 -1XRKB,ALA,17,8.935,4.9,178.69,52.385000000000005,19.65,128.39499999999998 -1XRKB,GLU,18,,,,,, -1XRKB,ALA,19,,,,,, -1XRKB,VAL,20,8.739999999999998,3.2,179.41500000000002,66.99000000000001,31.15,119.4 -1XRKB,GLU,21,8.165,3.8,177.025,59.61,29.15,121.635 -1XRKB,PHE,22,7.44,4.1,176.96,61.375,39.05,118.38 -1XRKB,TRP,23,8.245000000000001,3.3,176.37,61.895,28.35,119.29499999999999 -1XRKB,THR,24,7.970000000000001,5.0,175.965,60.68,68.85,106.775 -1XRKB,ASP,25,8.485,4.4,177.72,56.915000000000006,40.45,124.375 -1XRKB,ARG,26,7.3,4.4,177.41000000000003,56.785,28.85,114.445 -1XRKB,LEU,27,6.555,3.9,178.865,54.974999999999994,39.05,112.82 -1XRKB,GLY,28,7.515,,176.88,46.785,,105.91 -1XRKB,PHE,29,8.945,4.6,175.275,57.91,38.35,121.48 -1XRKB,SER,30,9.885000000000002,4.8,175.14499999999998,57.254999999999995,64.35,115.64500000000001 -1XRKB,ARG,31,,,,,, -1XRKB,VAL,32,,,,,, -1XRKB,PHE,33,,,,,, -1XRKB,VAL,34,8.61,4.2,174.35000000000002,62.99,35.15,120.19999999999999 -1XRKB,GLU,35,8.809999999999999,4.9,176.305,54.04,31.55,128.13 -1XRKB,ASP,36,8.655,4.3,177.14499999999998,57.51,40.25,119.27 -1XRKB,ASP,37,8.3,4.7,175.23000000000002,52.78,41.25,113.57 -1XRKB,PHE,38,7.279999999999999,5.2,172.555,56.685,43.35,122.58500000000001 -1XRKB,ALA,39,8.335,4.1,173.675,50.269999999999996,24.85,127.225 -1XRKB,GLY,40,7.33,,172.565,45.105000000000004,,104.28999999999999 -1XRKB,VAL,41,9.075,5.3,173.995,58.254999999999995,34.55,117.42500000000001 -1XRKB,VAL,42,9.01,5.5,175.14999999999998,59.585,36.05,119.895 -1XRKB,ARG,43,8.75,4.2,173.995,56.895,29.95,127.52 -1XRKB,ASP,44,9.004999999999999,4.1,175.685,55.870000000000005,41.05,125.275 -1XRKB,ASP,45,7.5649999999999995,4.9,175.395,54.765,41.25,121.96000000000001 -1XRKB,VAL,46,8.28,4.2,173.18,62.959999999999994,33.85,122.675 -1XRKB,THR,47,7.83,5.0,172.97,61.09,69.95,125.12 -1XRKB,LEU,48,8.815000000000001,4.5,175.72,53.35,43.35,123.605 -1XRKB,PHE,49,8.225000000000001,5.6,175.03,51.195,39.45,121.505 -1XRKB,ILE,50,8.295,4.3,174.14,59.865,41.25,119.12 -1XRKB,SER,51,8.79,4.8,173.725,55.620000000000005,66.35,119.755 -1XRKB,ALA,52,7.645,5.2,178.745,51.71,19.95,127.325 -1XRKB,VAL,53,7.845,4.7,175.46,58.895,35.85,113.69 -1XRKB,GLN,54,8.335,4.6,175.73,56.04,29.85,117.245 -1XRKB,ASP,55,7.1899999999999995,4.9,176.06,53.225,43.75,119.07 -1XRKB,GLN,56,8.82,3.6,174.175,56.45,28.25,127.82 -1XRKB,VAL,57,8.285,3.9,176.24,64.295,31.25,117.045 -1XRKB,VAL,58,7.595,4.0,,67.995,28.75,116.99000000000001 -1XRKB,PRO,59,,4.2,174.76,66.25,26.95, -1XRKB,ASP,60,6.99,4.5,176.16,55.735,40.45,111.775 -1XRKB,ASN,61,7.96,5.5,173.56,53.285,43.85,117.28999999999999 -1XRKB,THR,62,,,,,, -1XRKB,GLN,63,,,,,, -1XRKB,ALA,64,,,,,, -1XRKB,TRP,65,8.29,5.3,174.85000000000002,57.35,35.25,124.805 -1XRKB,VAL,66,9.05,4.9,174.14,60.855000000000004,35.75,122.9 -1XRKB,TRP,67,9.295,5.5,176.96,58.28,32.45,130.07999999999998 -1XRKB,VAL,68,9.16,5.1,176.22500000000002,60.245000000000005,36.55,118.1 -1XRKB,ARG,69,9.49,4.9,175.8,55.365,30.55,129.305 -1XRKB,GLY,70,8.955,,175.18,46.85,,117.015 -1XRKB,LEU,71,8.44,3.7,178.395,58.56,43.45,123.34 -1XRKB,ASP,72,8.355,4.1,178.88,57.495,40.05,114.66499999999999 -1XRKB,GLU,73,7.855,4.0,179.28500000000003,59.18,29.15,121.03 -1XRKB,LEU,74,7.645,3.7,177.2,56.785,42.45,124.48 -1XRKB,TYR,75,8.33,3.2,178.51,61.625,38.85,118.555 -1XRKB,ALA,76,7.96,3.9,179.965,54.855000000000004,17.75,121.31 -1XRKB,GLU,77,7.42,4.0,179.705,58.769999999999996,29.75,119.72999999999999 -1XRKB,TRP,78,8.094999999999999,4.7,178.48000000000002,56.44,28.45,119.485 -1XRKB,SER,79,8.545,4.1,175.04500000000002,61.15,62.05,117.225 -1XRKB,GLU,80,6.93,4.3,177.69,57.44,30.65,117.72 -1XRKB,VAL,81,7.46,4.5,174.99,61.254999999999995,34.15,109.94 -1XRKB,VAL,82,7.99,4.2,174.095,60.775,33.85,123.0 -1XRKB,SER,83,8.085,4.3,175.19,58.0,64.05,117.87 -1XRKB,THR,84,8.075,5.2,175.225,60.620000000000005,67.95,113.595 -1XRKB,ASN,85,8.42,5.1,175.05,51.195,36.45,122.07499999999999 -1XRKB,PHE,86,8.045,3.8,176.71,61.18,40.25,123.4 -1XRKB,ARG,87,8.15,4.3,176.76,57.045,29.45,114.115 -1XRKB,ASP,88,7.325,4.6,175.64499999999998,53.47,40.05,118.705 -1XRKB,ALA,89,7.904999999999999,4.2,177.31,52.045,18.15,125.71 -1XRKB,SER,90,8.18,4.2,174.18,58.745000000000005,63.25,114.71 -1XRKB,GLY,91,7.49,,,44.16,,110.55000000000001 -1XRKB,PRO,92,,4.4,176.755,62.39,33.25, -1XRKB,ALA,93,8.595,5.0,174.595,51.945,23.85,122.505 -1XRKB,MET,94,8.82,6.0,175.485,53.97,37.65,117.155 -1XRKB,THR,95,8.665,4.5,175.535,60.739999999999995,71.95,110.17500000000001 -1XRKB,GLU,96,8.085,4.5,178.28500000000003,56.3,30.55,115.745 -1XRKB,ILE,97,,,,,, -1XRKB,VAL,98,,,,,, -1XRKB,GLU,99,,,,,, -1XRKB,GLN,100,7.72,4.5,,52.405,25.15,124.495 -1XRKB,PRO,101,,4.0,176.565,65.25999999999999,31.15, -1XRKB,TRP,102,5.904999999999999,4.5,174.88,56.11,27.55,108.21000000000001 -1XRKB,GLY,103,7.205,,171.925,44.1,,111.38999999999999 -1XRKB,ARG,104,8.48,4.7,175.37,56.1,31.15,121.825 -1XRKB,GLU,105,8.73,6.0,175.76999999999998,54.855000000000004,35.55,120.74000000000001 -1XRKB,PHE,106,8.75,4.7,171.33499999999998,56.394999999999996,42.25,116.935 -1XRKB,ALA,107,8.58,5.1,174.76999999999998,49.71,21.35,122.96000000000001 -1XRKB,LEU,108,9.14,5.3,,54.285,47.25,124.53 -1XRKB,ARG,109,9.515,5.9,175.19,53.29,32.55,129.29000000000002 -1XRKB,ASP,110,8.46,3.8,,51.95,40.25,128.045 -1XRKB,PRO,111,,3.8,176.97,64.895,30.85, -1XRKB,ALA,112,7.82,4.3,177.245,52.32,19.25,118.495 -1XRKB,GLY,113,7.765000000000001,,173.005,44.379999999999995,,106.295 -1XRKB,ASN,114,7.865,4.5,174.86,54.535,41.45,119.405 -1XRKB,CYS,115,8.225,5.6,173.10500000000002,56.425,27.45,120.23 -1XRKB,VAL,116,9.405000000000001,4.6,175.185,60.025000000000006,33.05,128.065 -1XRKB,HIS,117,8.545,4.4,171.98000000000002,54.010000000000005,27.95,126.06 -1XRKB,PHE,118,8.92,4.6,173.29,56.515,39.75,123.935 -1XRKB,VAL,119,8.940000000000001,4.9,175.33,58.83,34.55,122.55 -1XRKB,ALA,120,8.935,4.9,178.69,52.385000000000005,19.65,128.39499999999998 -1XRKB,GLU,121,9.01,4.7,177.04500000000002,56.644999999999996,30.95,125.00999999999999 -1XRKB,GLU,122,8.895,4.5,176.3,56.415,30.45,124.94 +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1XRKB,1,MET,175.5,54.1,33.1,,,,,,,,30.8,,,,,,,,4.5,,2.0,1.9,,,,,,,,,,,,,,,,2.5,,,,,,,,,, +1,1XRKB,2,ALA,177.3,50.8,20.3,,,,,,,,,,,,,,,8.26,4.9,1.2,,,,,,,,,,,,,,,,,,,,,,,,124.5,,,, +2,1XRKB,3,LYS,,54.1,35.8,28.6,,,41.4,,,,24.5,,,,,,,8.72,4.8,,1.7,,,1.6,,,,,,2.9,,,,,,,,1.3,1.1,,,,,120.7,,,, +3,1XRKB,4,LEU,177.4,55.5,39.8,,29.0,29.0,,,,,25.9,,,,,,,,5.0,,1.7,,2.0,1.9,,,,,,,,,,1.1,,,,,,,,,,,,,, +4,1XRKB,5,THR,175.7,62.7,68.3,,,,,,,,,,22.1,,,,,9.0,4.6,4.3,,,,,,,,,,,,,,,,,,1.2,,,,,,115.3,,,, +5,1XRKB,6,SER,172.0,58.0,63.7,,,,,,,,,,,,,,,7.61,4.7,,3.9,,,,,,,,,,,,,,,,,,,,,,,114.2,,,, +6,1XRKB,7,ALA,175.8,50.3,23.2,,,,,,,,,,,,,,,8.65,5.8,1.6,,,,,,,,,,,,,,,,,,,,,,,,123.1,,,, +7,1XRKB,8,VAL,,59.0,35.2,,,,,,,,,21.5,18.5,,,,,9.61,4.5,1.8,,,,,,,,,,,,,,,0.6,,,-0.2,,,,,,121.7,,,, +8,1XRKB,9,PRO,174.5,60.7,32.6,51.0,,,,,,,26.9,,,,,,,,4.8,,2.9,1.7,,4.1,,,3.8,,,,,,,,,,,1.6,,,,,,,,,, +9,1XRKB,10,VAL,176.3,59.6,30.6,,,,,,,,,21.6,21.6,,,,,8.9,4.5,2.4,,,,,,,,,,,,,,,1.4,,,1.0,,,,,,122.1,,,, +10,1XRKB,11,LEU,176.5,53.3,40.1,,20.7,24.0,,,,,26.6,,,,,,,8.86,4.3,,1.5,,0.5,0.2,,,,,,,,,,1.4,,,,,,,,,,126.3,,,, +11,1XRKB,12,THR,175.6,58.9,71.5,,,,,,,,,,22.3,,,,,9.06,5.5,4.0,,,,,,,,,,,,,,,,,,1.2,,,,,,108.3,,,, +12,1XRKB,13,ALA,176.6,51.4,21.5,,,,,,,,,,,,,,,8.22,4.4,0.9,,,,,,,,,,,,,,,,,,,,,,,,116.9,,,, +13,1XRKB,14,ARG,177.4,57.2,28.9,42.7,,,,,,,27.8,,,,,,,8.04,4.8,,1.9,,,3.2,,,3.2,,,,,,,,,,,1.5,,,,,,119.9,,,, +14,1XRKB,15,ASP,176.4,50.9,39.8,,,,,,,,,,,,,,,8.02,4.9,,2.8,2.5,,,,,,,,,,,,,,,,,,,,,,118.7,,,, +15,1XRKB,16,VAL,177.1,66.3,30.9,,,,,,,,,22.7,20.0,,,,,8.77,3.1,2.0,,,,,,,,,,,,,,,0.8,,,0.5,,,,,,127.2,,,, +16,1XRKB,17,ALA,181.3,55.0,17.0,,,,,,,,,,,,,,,8.13,3.8,1.4,,,,,,,,,,,,,,,,,,,,,,,,122.7,,,, +17,1XRKB,18,GLY,176.9,46.2,,,,,,,,,,,,,,,,8.36,3.8,,,,,,,,,,,,,,,,,,,,,,,,,106.4,,,, +18,1XRKB,19,ALA,179.5,54.8,17.0,,,,,,,,,,,,,,,7.57,4.2,1.5,,,,,,,,,,,,,,,,,,,,,,,,126.2,,,, +19,1XRKB,20,VAL,179.4,66.4,30.5,,,,,,,,,23.9,20.5,,,,,8.69,3.2,2.0,,,,,,,,,,,,,,,0.8,,,0.5,,,,,,119.0,,,, +20,1XRKB,21,GLU,177.0,59.0,28.5,,,,,,,,35.2,,,,,,,8.15,3.8,,2.1,,,,,,,,,,,,,,,,,2.4,2.2,,,,,121.3,,,, +21,1XRKB,22,PHE,176.9,60.8,38.4,,,,,,,,,,,,,,,7.44,4.1,,3.1,3.0,,,,,,,,,,,,,,,,,,,,,,118.0,,,, +22,1XRKB,23,TRP,176.4,61.3,27.7,,,,,,,,,,,,,,,8.24,3.3,,2.8,2.7,,,,,,,,,,,,,,,,,,,,,,119.0,,,, +23,1XRKB,24,THR,176.0,60.1,68.2,,,,,,,,,,21.2,,,,,7.95,5.0,4.1,,,,,,,,,,,,,,,,,,1.0,,,,,,106.4,,,, +24,1XRKB,25,ASP,177.7,56.3,39.8,,,,,,,,,,,,,,,8.48,4.4,,2.9,2.6,,,,,,,,,,,,,,,,,,,,,,124.0,,,, +25,1XRKB,26,ARG,177.4,56.2,28.2,42.0,,,,,,,25.9,,,,,,,7.3,4.4,,1.1,,,3.0,,,3.1,,,,,,,,,,,1.5,1.4,,,,,114.2,,,, +26,1XRKB,27,LEU,178.9,54.4,38.4,,24.8,18.1,,,,,24.2,,,,,,,6.53,3.9,,1.8,1.2,-1.0,-1.4,,,,,,,,,,-0.3,,,,,,,,,,112.4,,,, +27,1XRKB,28,GLY,176.9,46.2,,,,,,,,,,,,,,,,7.52,4.1,,,,,,,,,,,,,,,,,,,,,,,,,105.6,,,, +28,1XRKB,29,PHE,175.3,57.3,37.7,,,,,,,,,,,,,,,8.93,4.6,,2.8,3.2,,,,,,,,,,,,,,,,,,,,,,121.1,,,, +29,1XRKB,30,SER,175.2,56.7,63.7,,,,,,,,,,,,,,,9.89,4.8,,3.8,3.9,,,,,,,,,,,,,,,,,,,,,,115.3,,,, +30,1XRKB,31,ARG,175.0,56.3,29.5,42.7,,,,,,,27.7,,,,,,,8.9,4.0,,1.6,,,3.1,,,,,,,,,,,,,,1.7,1.2,,,,,123.4,,,, +31,1XRKB,32,ASP,176.2,55.4,42.2,,,,,,,,,,,,,,,8.64,3.9,,2.3,2.5,,,,,,,,,,,,,,,,,,,,,,129.8,,,, +32,1XRKB,33,PHE,172.9,55.9,39.3,,,,,,,,,,,,,,,7.18,4.7,,3.1,2.9,,,,,,,,,,,,,,,,,,,,,,110.9,,,, +33,1XRKB,34,VAL,174.4,62.3,34.5,,,,,,,,,20.6,20.6,,,,,8.58,4.2,2.0,,,,,,,,,,,,,,,0.9,,,0.8,,,,,,119.7,,,, +34,1XRKB,35,GLU,176.2,53.5,30.9,,,,,,,,35.1,,,,,,,8.84,4.9,,2.5,2.3,,,,,,,,,,,,,,,,2.6,2.5,,,,,127.7,,,, +35,1XRKB,36,ASP,177.1,56.9,39.6,,,,,,,,,,,,,,,8.69,4.3,,2.7,,,,,,,,,,,,,,,,,,,,,,,119.0,,,, +36,1XRKB,37,ASP,174.9,52.1,40.6,,,,,,,,,,,,,,,8.31,4.7,,3.0,2.9,,,,,,,,,,,,,,,,,,,,,,113.5,,,, +37,1XRKB,38,PHE,172.7,56.9,42.7,,,,,,,,,,,,,,,7.31,5.2,,3.0,2.7,,,,,,,,,,,,,,,,,,,,,,122.3,,,, +38,1XRKB,39,ALA,173.6,49.7,24.2,,,,,,,,,,,,,,,8.15,4.1,1.0,,,,,,,,,,,,,,,,,,,,,,,,126.7,,,, +39,1XRKB,40,GLY,172.6,44.5,,,,,,,,,,,,,,,,7.25,3.85,,,,,,,,,,,,,,,,,,,,,,,,,103.7,,,, +40,1XRKB,41,VAL,174.0,57.7,33.9,,,,,,,,,21.5,17.2,,,,,9.06,5.3,2.1,,,,,,,,,,,,,,,0.6,,,0.4,,,,,,117.1,,,, +41,1XRKB,42,VAL,175.1,59.0,35.4,,,,,,,,,20.4,20.4,,,,,8.98,5.5,1.9,,,,,,,,,,,,,,,0.8,,,0.8,,,,,,119.5,,,, +42,1XRKB,43,ARG,174.0,56.3,29.3,42.2,,,,,,,25.4,,,,,,,8.74,4.2,,0.6,0.5,,2.7,,,2.4,,,,,,,,,,,1.5,,,,,,127.2,,,, +43,1XRKB,44,ASP,175.7,55.3,40.4,,,,,,,,,,,,,,,9.01,4.1,,2.7,,,,,,,,,,,,,,,,,,,,,,,124.9,,,, +44,1XRKB,45,ASP,175.4,54.2,40.6,,,,,,,,,,,,,,,7.57,4.9,,3.1,2.7,,,,,,,,,,,,,,,,,,,,,,121.6,,,, +45,1XRKB,46,VAL,173.2,62.4,33.2,,,,,,,,,22.6,19.7,,,,,8.29,4.2,2.2,,,,,,,,,,,,,,,1.0,,,1.0,,,,,,122.4,,,, +46,1XRKB,47,THR,173.0,60.5,69.3,,,,,,,,,,20.6,,,,,7.83,5.0,3.6,,,,,,,,,,,,,,,,,,0.9,,,,,,124.8,,,, +47,1XRKB,48,LEU,175.6,52.8,42.7,,21.8,24.7,,,,,25.4,,,,,,,8.81,4.5,,0.9,0.6,0.4,-0.2,,,,,,,,,,1.2,,,,,,,,,,123.3,,,, +48,1XRKB,49,PHE,174.9,50.4,38.8,,,,,,,,,,,,,,,8.21,5.6,,3.0,,,,,,,,,,,,,,,,,,,,,,,121.3,,,, +49,1XRKB,50,ILE,173.6,59.2,40.6,,13.0,,,,,,,26.2,17.3,,,,,8.02,4.3,1.0,,,0.3,,,,,,,,,,,,,0.5,,0.4,,,,,,118.7,,,, +50,1XRKB,51,SER,173.5,54.6,65.7,,,,,,,,,,,,,,,8.79,4.8,,3.9,3.7,,,,,,,,,,,,,,,,,,,,,,119.4,,,, +51,1XRKB,52,ALA,178.8,51.0,19.3,,,,,,,,,,,,,,,7.6,5.2,1.6,,,,,,,,,,,,,,,,,,,,,,,,125.8,,,, +52,1XRKB,53,VAL,175.4,58.3,35.2,,,,,,,,,17.6,22.0,,,,,7.81,4.7,2.3,,,,,,,,,,,,,,,0.7,,,1.1,,,,,,112.7,,,, +53,1XRKB,54,GLN,175.7,55.4,29.2,,,,,,,,33.2,,,,,,,8.35,4.6,,1.9,,,,,,,,,,,,,,,,,2.4,,,,,,116.8,,,, +54,1XRKB,55,ASP,176.0,52.6,43.1,,,,,,,,,,,,,,,7.16,4.9,,2.7,2.4,,,,,,,,,,,,,,,,,,,,,,118.6,,,, +55,1XRKB,56,GLN,174.1,55.8,27.6,,,,,,,,32.1,,,,,,,8.82,3.6,,2.1,1.9,,,,,,,,,,,,,,,,2.6,2.4,,,,,127.5,,,, +56,1XRKB,57,VAL,176.1,63.8,30.6,,,,,,,,,21.7,20.4,,,,,8.29,3.9,1.9,,,,,,,,,,,,,,,0.9,,,0.7,,,,,,116.8,,,, +57,1XRKB,58,VAL,,67.4,28.1,,,,,,,,,21.5,22.4,,,,,7.59,4.0,2.4,,,,,,,,,,,,,,,1.1,,,1.0,,,,,,116.4,,,, +58,1XRKB,59,PRO,174.7,65.6,26.3,49.2,,,,,,,28.5,,,,,,,,4.2,,2.2,1.7,,4.0,,,3.4,,,,,,,,,,,2.4,1.8,,,,,,,,, +59,1XRKB,60,ASP,176.1,54.7,39.8,,,,,,,,,,,,,,,7.01,4.5,,2.9,2.6,,,,,,,,,,,,,,,,,,,,,,111.7,,,, +60,1XRKB,61,ASN,173.8,52.7,43.2,,,,,,,,,,,,,,,8.07,5.5,,3.2,2.7,,,,,,,,,,,,,,,,,,,,,,116.6,,,, +61,1XRKB,62,THR,172.6,64.1,68.6,,,,,,,,,,21.3,,,,,8.09,4.5,5.0,,,,,,,,,,,,,,,,,,1.6,,,,,,119.8,,,, +62,1XRKB,63,LEU,175.7,51.8,48.2,,26.0,26.0,,,,,26.5,,,,,,,8.49,5.9,,2.0,1.7,1.3,1.0,,,,,,,,,,1.9,,,,,,,,,,126.0,,,, +63,1XRKB,64,ALA,174.5,51.8,21.7,,,,,,,,,,,,,,,7.59,4.7,1.3,,,,,,,,,,,,,,,,,,,,,,,,114.1,,,, +64,1XRKB,65,TRP,174.9,57.1,34.6,,,,,,,,,,,,,,,8.31,5.3,,3.1,3.1,,,,,,,,,,,,,,,,,,,,,,124.1,,,, +65,1XRKB,66,VAL,174.2,60.3,35.1,,,,,,,,,22.0,20.5,,,,,9.05,4.9,1.5,,,,,,,,,,,,,,,1.3,,,0.7,,,,,,122.5,,,, +66,1XRKB,67,TRP,176.9,57.7,31.8,,,,,,,,,,,,,,,9.31,5.5,,3.3,3.2,,,,,,,,,,,,,,,,,,,,,,129.8,,,, +67,1XRKB,68,VAL,176.3,59.7,35.9,,,,,,,,,22.1,20.6,,,,,9.14,5.1,2.0,,,,,,,,,,,,,,,1.0,,,0.8,,,,,,117.9,,,, +68,1XRKB,69,ARG,175.8,54.8,29.9,42.7,,,,,,,26.6,,,,,,,9.52,4.9,,2.0,1.8,,3.3,,,3.2,,,,,,,,,,,1.7,,,,,,129.2,,,, +69,1XRKB,70,GLY,175.2,46.3,,,,,,,,,,,,,,,,8.95,4.15,,,,,,,,,,,,,,,,,,,,,,,,,116.8,,,, +70,1XRKB,71,LEU,178.4,58.0,42.8,,25.5,24.0,,,,,25.6,,,,,,,8.43,3.7,,1.8,1.5,0.9,0.9,,,,,,,,,,1.9,,,,,,,,,,123.0,,,, +71,1XRKB,72,ASP,,56.9,39.4,,,,,,,,,,,,,,,8.34,4.1,,2.5,2.4,,,,,,,,,,,,,,,,,,,,,,114.3,,,, +72,1XRKB,73,GLU,179.3,58.6,28.5,,,,,,,,36.3,,,,,,,7.85,4.0,,2.1,2.0,,,,,,,,,,,,,,,,2.2,2.2,,,,,120.7,,,, +73,1XRKB,74,LEU,177.2,56.2,41.8,,26.7,20.3,,,,,25.2,,,,,,,7.63,3.7,,1.7,,0.2,-0.2,,,,,,,,,,0.1,,,,,,,,,,124.1,,,, +74,1XRKB,75,TYR,178.5,61.1,38.2,,,,,,,,,,,,,,,8.28,3.2,,2.8,2.6,,,,,,,,,,,,,,,,,,,,,,118.2,,,, +75,1XRKB,76,ALA,180.0,54.3,17.1,,,,,,,,,,,,,,,7.97,3.9,1.5,,,,,,,,,,,,,,,,,,,,,,,,121.0,,,, +76,1XRKB,77,GLU,179.8,58.2,29.1,,,,,,,,34.6,,,,,,,7.42,4.0,,2.0,,,,,,,,,,,,,,,,,2.4,2.0,,,,,119.4,,,, +77,1XRKB,78,TRP,178.5,55.9,27.8,,,,,,,,,,,,,,,8.1,4.7,,2.8,2.7,,,,,,,,,,,,,,,,,,,,,,119.2,,,, +78,1XRKB,79,SER,175.0,60.6,61.4,,,,,,,,,,,,,,,8.56,4.1,,3.7,3.3,,,,,,,,,,,,,,,,,,,,,,116.9,,,, +79,1XRKB,80,GLU,177.7,56.9,30.0,,,,,,,,35.2,,,,,,,6.93,4.3,,2.2,2.0,,,,,,,,,,,,,,,,2.5,2.3,,,,,117.4,,,, +80,1XRKB,81,VAL,174.9,60.6,33.5,,,,,,,,,21.3,18.1,,,,,7.46,4.5,2.2,,,,,,,,,,,,,,,0.9,,,0.9,,,,,,109.3,,,, +81,1XRKB,82,VAL,174.0,60.1,33.2,,,,,,,,,20.7,21.3,,,,,8.01,4.2,1.8,,,,,,,,,,,,,,,0.8,,,0.6,,,,,,122.9,,,, +82,1XRKB,83,SER,175.2,57.3,63.4,,,,,,,,,,,,,,,8.08,4.3,,4.1,4.0,,,,,,,,,,,,,,,,,,,,,,117.5,,,, +83,1XRKB,84,THR,175.2,60.0,67.3,,,,,,,,,,20.8,,,,,8.1,5.2,4.8,,,,,,,,,,,,,,,,,,1.2,,,,,,113.4,,,, +84,1XRKB,85,ASN,175.1,50.3,35.8,,,,,,,,,,,,,,,8.5,5.1,,3.0,2.7,,,,,,,,,,,,,,,,,,,,,,122.0,,,, +85,1XRKB,86,PHE,176.5,61.1,39.6,,,,,,,,,,,,,,,8.05,3.8,,2.9,2.6,,,,,,,,,,,,,,,,,,,,,,123.5,,,, +86,1XRKB,87,ARG,176.7,56.4,28.8,42.4,,,,,,,26.8,,,,,,,8.05,4.3,,2.0,1.9,,3.3,,,,,,,,,,,,,,1.9,,,,,,112.0,,,, +87,1XRKB,88,ASP,175.6,52.5,39.4,,,,,,,,,,,,,,,7.2,4.6,,3.0,2.5,,,,,,,,,,,,,,,,,,,,,,118.1,,,, +88,1XRKB,89,ALA,177.2,51.3,17.5,,,,,,,,,,,,,,,8.02,4.2,1.3,,,,,,,,,,,,,,,,,,,,,,,,126.5,,,, +89,1XRKB,90,SER,174.0,58.7,62.6,,,,,,,,,,,,,,,8.19,4.2,,3.9,3.8,,,,,,,,,,,,,,,,,,,,,,114.5,,,, +90,1XRKB,91,GLY,,43.7,,,,,,,,,,,,,,,,7.32,4.1,,,,,,,,,,,,,,,,,,,,,,,,,109.8,,,, +91,1XRKB,92,PRO,176.7,61.8,32.6,48.0,,,,,,,25.9,,,,,,,,4.4,,1.7,1.3,,3.7,,,3.2,,,,,,,,,,,2.0,1.5,,,,,,,,, +92,1XRKB,93,ALA,174.5,51.4,23.2,,,,,,,,,,,,,,,8.63,5.0,1.2,,,,,,,,,,,,,,,,,,,,,,,,121.6,,,, +93,1XRKB,94,MET,175.5,53.3,37.0,,,,,,,,30.0,,,,,,,8.82,6.0,,2.1,,,,,,,,,,,,,,,,,2.3,,,,,,116.5,,,, +94,1XRKB,95,THR,175.6,60.1,71.3,,,,,,,,,,19.2,,,,,8.7,4.5,4.6,,,,,,,,,,,,,,,,,,0.4,,,,,,109.6,,,, +95,1XRKB,96,GLU,178.3,55.7,29.9,,,,,,,,35.6,,,,,,,8.08,4.5,,2.2,2.1,,,,,,,,,,,,,,,,2.4,,,,,,115.5,,,, +96,1XRKB,97,ILE,,61.8,36.9,,12.3,,,,,,,28.9,17.5,,,,,8.18,4.2,1.3,,,0.5,,,,,,,,,,,,,0.9,,0.7,,,,,,122.8,,,, +97,1XRKB,98,GLY,172.2,43.1,,,,,,,,,,,,,,,,8.93,4.1,,,,,,,,,,,,,,,,,,,,,,,,,116.8,,,, +98,1XRKB,99,GLU,175.4,55.9,29.0,,,,,,,,35.2,,,,,,,8.28,4.1,,1.8,1.7,,,,,,,,,,,,,,,,2.0,2.0,,,,,120.8,,,, +99,1XRKB,100,GLN,,51.6,24.5,,,,,,,,30.3,,,,,,,7.59,4.5,,0.2,,,,,,,,,,,,,,,,,1.8,1.7,,,,,124.1,,,, +100,1XRKB,101,PRO,176.4,64.4,30.5,49.4,,,,,,,26.4,,,,,,,,4.0,,2.3,1.6,,3.4,,,,,,,,,,,,,,2.2,1.7,,,,,,,,, +101,1XRKB,102,TRP,174.7,55.7,26.9,,,,,,,,,,,,,,,5.79,4.5,,3.3,2.4,,,,,,,,,,,,,,,,,,,,,,108.1,,,, +102,1XRKB,103,GLY,171.6,43.6,,,,,,,,,,,,,,,,6.99,4.1,,,,,,,,,,,,,,,,,,,,,,,,,111.5,,,, +103,1XRKB,104,ARG,175.2,55.3,30.5,42.6,,,,,,,27.9,,,,,,,8.38,4.7,,1.6,,,3.2,,,,,,,,,,,,,,1.3,1.6,,,,,120.6,,,, +104,1XRKB,105,GLU,176.1,54.0,34.9,,,,,,,,,,,,,,,8.55,6.0,,1.9,,,,,,,,,,,,,,,,,,,,,,,119.6,,,, +105,1XRKB,106,PHE,171.2,55.5,41.6,,,,,,,,,,,,,,,8.77,4.7,,3.2,2.6,,,,,,,,,,,,,,,,,,,,,,118.6,,,, +106,1XRKB,107,ALA,174.5,49.2,20.7,,,,,,,,,,,,,,,8.59,5.1,0.3,,,,,,,,,,,,,,,,,,,,,,,,123.2,,,, +107,1XRKB,108,LEU,,53.8,46.6,,21.8,24.6,,,,,26.9,,,,,,,9.12,5.3,,2.1,1.8,0.7,0.6,,,,,,,,,,1.6,,,,,,,,,,124.2,,,, +108,1XRKB,109,ARG,175.2,52.7,31.9,42.5,,,,,,,26.8,,,,,,,9.52,5.9,,1.7,,,3.2,,,,,,,,,,,,,,1.6,,,,,,129.2,,,, +109,1XRKB,110,ASP,,51.6,39.6,,,,,,,,,,,,,,,8.5,3.8,,2.9,2.5,,,,,,,,,,,,,,,,,,,,,,128.1,,,, +110,1XRKB,111,PRO,177.1,64.4,30.2,48.7,,,,,,,27.4,,,,,,,,3.8,,2.1,1.7,,2.8,,,1.2,,,,,,,,,,,1.7,1.2,,,,,,,,, +111,1XRKB,112,ALA,177.3,51.8,18.6,,,,,,,,,,,,,,,7.81,4.3,1.7,,,,,,,,,,,,,,,,,,,,,,,,118.2,,,, +112,1XRKB,113,GLY,172.6,43.9,,,,,,,,,,,,,,,,7.83,3.85,,,,,,,,,,,,,,,,,,,,,,,,,106.4,,,, +113,1XRKB,114,ASN,174.8,53.8,40.8,,,,,,,,,,,,,,,7.81,4.5,,2.7,2.6,,,,,,,,,,,,,,,,,,,,,,118.4,,,, +114,1XRKB,115,CYS,173.3,55.2,26.8,,,,,,,,,,,,,,,8.44,5.6,,2.8,2.4,,,,,,,,,,,,,,,,,,,,,,120.8,,,, +115,1XRKB,116,VAL,175.0,59.7,32.4,,,,,,,,,21.3,22.2,,,,,9.41,4.6,2.2,,,,,,,,,,,,,,,1.0,,,0.3,,,,,,128.4,,,, +116,1XRKB,117,HIS,172.0,53.2,27.3,,,,,,,,,,,,,,,8.61,4.4,,2.2,,,,,,,,,,,,,,,,,,,,,,,126.1,,,, +117,1XRKB,118,PHE,173.2,55.8,39.1,,,,,,,,,,,,,,,8.91,4.6,,1.4,2.1,,,,,,,,,,,,,,,,,,,,,,123.3,,,, +118,1XRKB,119,VAL,175.3,57.8,33.9,,,,,,,,,,,,,,,8.96,4.9,1.9,,,,,,,,,,,,,,,,,,,,,,,,122.2,,,, +119,1XRKB,120,ALA,178.6,51.8,19.0,,,,,,,,,,,,,,,8.81,4.9,1.6,,,,,,,,,,,,,,,,,,,,,,,,128.0,,,, +120,1XRKB,121,GLU,177.0,56.1,30.3,,,,,,,,35.8,,,,,,,9.01,4.7,,2.2,2.0,,,,,,,,,,,,,,,,2.5,2.4,,,,,124.9,,,, +121,1XRKB,122,GLU,176.3,55.9,29.8,,,,,,,,35.0,,,,,,,8.9,4.5,,2.2,2.0,,,,,,,,,,,,,,,,2.4,,,,,,124.5,,,, +122,1XRKB,123,GLN,174.8,55.0,29.8,,,,,,,,33.3,,,,,,,8.45,4.5,,2.2,2.0,,,,,,,,,,,,,,,,2.4,,,,,,121.5,,,, +123,1XRKB,124,ASP,,55.0,41.2,,,,,,,,,,,,,,,8.05,4.4,,2.7,2.6,,,,,,,,,,,,,,,,,,,,,,127.7,,,, diff --git a/train_model/test_targets/1YCQA.csv b/train_model/test_targets/1YCQA.csv index 573f6ee..b94d0f6 100644 --- a/train_model/test_targets/1YCQA.csv +++ b/train_model/test_targets/1YCQA.csv @@ -1,89 +1,107 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1YCQA,GLU,21,8.2,4.41,,56.13,30.82,119.46 -1YCQA,LYS,22,7.87,4.25,,56.13,33.07,121.9 -1YCQA,LEU,23,8.33,4.76,,54.45,42.64,123.59 -1YCQA,VAL,24,9.65,4.81,,58.95,35.32,116.56 -1YCQA,GLN,25,8.99,5.27,,51.63,30.82, -1YCQA,PRO,26,,5.05,,62.32,32.51, -1YCQA,THR,27,8.06,4.36,,61.2,67.38, -1YCQA,PRO,28,,4.17,,66.82,32.51, -1YCQA,LEU,29,8.36,4.21,,57.82,41.51,118.06 -1YCQA,LEU,30,7.57,4.03,,57.26,40.38,120.03 -1YCQA,LEU,31,9.08,3.82,,58.38,41.51,119.93 -1YCQA,SER,32,8.11,4.12,,61.76,63.44,112.81 -1YCQA,LEU,33,7.32,3.95,,58.38,40.38,123.49 -1YCQA,LEU,34,7.98,3.71,,57.82,39.26,118.25 -1YCQA,LYS,35,8.83,4.39,,59.51,31.95,118.9 -1YCQA,SER,36,8.11,4.38,,61.76,62.88,118.71 -1YCQA,ALA,37,7.74,4.55,,52.2,,121.71 -1YCQA,GLY,38,7.82,,,44.88,,105.87 -1YCQA,ALA,39,7.98,4.1,,53.32,19.01,123.59 -1YCQA,GLN,40,9.02,4.61,,55.01,30.26,120.49 -1YCQA,LYS,41,7.1,4.53,,55.01,34.2,117.21 -1YCQA,GLU,42,8.12,4.56,,56.7,31.39,113.09 -1YCQA,THR,43,6.83,4.79,,60.07,71.32,109.81 -1YCQA,PHE,44,8.47,5.09,,57.26,46.57,118.15 -1YCQA,THR,45,9.01,5.21,,60.63,71.32,111.4 -1YCQA,MET,46,9.38,4.36,,57.82,30.82,122.09 -1YCQA,LYS,47,8.51,4.06,,60.07,33.07,117.4 -1YCQA,GLU,48,7.87,4.18,,59.51,31.95,119.46 -1YCQA,VAL,49,,,,,, -1YCQA,ILE,50,,,,,, -1YCQA,TYR,51,,,,,, -1YCQA,HIS,52,8.53,4.06,,60.07,30.82,117.5 -1YCQA,LEU,53,8.45,3.93,,57.82,,120.59 -1YCQA,GLY,54,7.77,,,46.57,,106.53 -1YCQA,GLN,55,7.58,3.76,,58.38,28.57,118.62 -1YCQA,TYR,56,8.47,3.97,,61.76,38.14,123.31 -1YCQA,ILE,57,7.91,3.33,,65.7,38.14,119.09 -1YCQA,MET,58,7.98,4.61,,56.7,30.82,115.9 -1YCQA,ALA,59,8.66,4.12,,55.01,18.45,124.15 -1YCQA,LYS,60,7.87,4.12,,55.01,32.0,114.68 -1YCQA,GLN,61,7.8,3.59,,56.7,26.32,116.28 -1YCQA,LEU,62,7.76,4.47,,54.45,41.51,115.34 -1YCQA,TYR,63,6.77,5.19,,54.45,39.82,113.56 -1YCQA,ASP,64,8.67,4.47,,54.45,42.64,123.21 -1YCQA,GLU,65,8.75,4.06,,59.51,30.26,124.15 -1YCQA,LYS,66,8.26,4.46,,57.26,33.64,116.37 -1YCQA,GLN,67,8.36,4.72,,53.88,29.7,121.06 -1YCQA,GLN,68,8.45,4.53,,59.51,28.01,120.03 -1YCQA,HIS,69,7.79,4.31,,56.13,30.82,110.56 -1YCQA,ILE,70,7.82,4.16,,59.51,37.01,122.46 -1YCQA,VAL,71,8.56,3.86,,61.2,32.51,126.59 -1YCQA,HIS,72,8.35,5.02,,53.88,29.7,124.43 -1YCQA,CYS,73,8.54,4.91,,56.13,29.14,117.68 -1YCQA,SER,74,8.09,4.31,,60.07,63.44,115.9 -1YCQA,ASN,75,8.9,,,53.32,38.14,118.71 -1YCQA,ASP,76,7.65,5.24,,52.2,47.16, -1YCQA,PRO,77,,4.46,,65.13,32.51, -1YCQA,LEU,78,10.01,3.79,,58.38,,119.84 -1YCQA,GLY,79,8.15,,,47.7,,105.78 -1YCQA,GLU,80,7.31,4.14,,58.38,29.7,121.9 -1YCQA,LEU,81,7.9,4.06,,57.26,42.07,119.09 -1YCQA,PHE,82,8.3,4.46,,57.26,,115.53 -1YCQA,GLY,83,8.23,,,46.57,,109.43 -1YCQA,VAL,84,7.35,4.79,,58.38,36.45,109.06 -1YCQA,GLN,85,8.79,,,56.7,30.26,117.4 -1YCQA,GLU,86,7.65,5.53,,54.45,33.07,117.5 -1YCQA,PHE,87,8.2,4.88,,56.7,39.82,115.15 -1YCQA,SER,88,8.79,5.51,,54.45,64.01,113.09 -1YCQA,VAL,89,9.31,4.26,,63.44,30.26,120.96 -1YCQA,LYS,90,,,,,, -1YCQA,GLU,91,,,,,, -1YCQA,PRO,92,,,,,, -1YCQA,ARG,93,,,,,, -1YCQA,ARG,94,,,,,, -1YCQA,LEU,95,,,,,, -1YCQA,TYR,96,,,,,, -1YCQA,ALA,97,7.97,4.11,,55.01,18.45,122.09 -1YCQA,MET,98,8.06,3.78,,59.51,31.39,118.9 -1YCQA,ILE,99,8.18,3.38,,66.26,,119.0 -1YCQA,SER,100,8.27,3.96,,62.32,,114.59 -1YCQA,ARG,101,7.19,4.36,,57.82,30.26,118.06 -1YCQA,ASN,102,8.28,4.92,,53.88,41.51,118.25 -1YCQA,LEU,103,7.03,5.1,,53.32,43.76,116.56 -1YCQA,VAL,104,8.94,4.04,,62.88,,121.81 -1YCQA,SER,105,8.46,3.95,,58.38,,119.74 -1YCQA,ALA,106,8.44,4.4,,52.2,19.58,126.59 -1YCQA,ASN,107,8.46,4.76,,53.32,38.7,117.96 -1YCQA,VAL,108,8.17,4.14,,62.32,33.07,120.78 +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1YCQA,2,HIS,,55.91,30.6,,,,,,,,,,,,,,,8.2,4.6,,3.09,3.09,,,,,,,,,,,,,,,,,,,,,,121.52,,,, +1,1YCQA,3,ILE,,60.41,38.48,,12.84,,,,,,,27.06,17.22,,,,,8.16,4.19,1.84,,,0.8,,,,,,,,,,,,,1.4,1.12,0.86,,,,,,124.33,,,, +2,1YCQA,4,SER,,57.6,,,,,,,,,,,,,,,,8.64,4.57,,,,,,,,,,,,,,,,,,,,,,,,,122.55,,,, +3,1YCQA,5,THR,,62.66,69.41,,,,,,,,,,21.6,,,,,8.4,4.34,4.31,,,,,,,,,,,,,,,,,,1.23,,,,,,118.05,,,, +4,1YCQA,6,SER,,58.16,63.79,,,,,,,,,,,,,,,8.35,4.45,,3.82,3.82,,,,,,,,,,,,,,,,,,,,,,118.9,,,, +5,1YCQA,7,ASP,,54.79,,,,,,,,,,,,,,,,8.33,,,2.72,2.72,,,,,,,,,,,,,,,,,,,,,,124.05,,,, +6,1YCQA,8,GLN,,56.48,29.25,,,,,,,,34.72,,,,,,,8.22,4.27,,2.1,2.21,,,,,,,,,,7.56,6.89,,,,,2.45,2.4,,,,,120.96,,,,114.21 +7,1YCQA,9,GLU,,55.91,30.6,,,,,,,,36.36,,,,,,,8.2,4.41,,1.96,2.2,,,,,,,,,,,,,,,,2.38,2.3,,,,,121.05,,,, +8,1YCQA,10,LYS,,55.91,32.85,29.25,,,42.38,,,,24.88,,,,,,,7.87,4.25,,1.85,1.85,,1.73,,,1.73,,,3.02,3.02,,,,,,,1.5,1.47,,,,,123.49,,,, +9,1YCQA,11,LEU,,54.23,42.42,,25.42,23.23,,,,,27.06,,,,,,,8.33,4.76,,1.35,1.72,0.88,0.78,,,,,,,,,,1.68,,,,,,,,,,125.18,,,, +10,1YCQA,12,VAL,,58.73,35.1,,,,,,,,,21.6,18.31,,,,,9.65,4.81,2.2,,,,,,,,,,,,,,,0.9,,,0.74,,,,,,118.15,,,, +11,1YCQA,13,GLN,,51.41,30.6,,,,,,,,33.62,,,,,,,8.99,5.27,,2.2,1.99,,,,,,,,,,7.56,6.94,,,,,2.36,2.36,,,,,123.12,,,,113.18 +12,1YCQA,14,PRO,,62.1,32.29,50.85,,,,,,,27.61,,,,,,,,5.05,,2.01,2.01,,3.82,,,4.18,,,,,,,,,,,1.92,1.5,,,,,,,,, +13,1YCQA,15,THR,,60.98,67.16,,,,,,,,,,22.14,,,,,8.06,4.36,,,,,,,,,,,,,,,,,,,1.27,,,,,,114.49,,,, +14,1YCQA,16,PRO,,66.6,32.29,50.29,,,,,,,27.61,,,,,,,,4.17,,1.93,2.43,,3.88,,,3.81,,,,,,,,,,,2.04,2.21,,,,,,,,, +15,1YCQA,17,LEU,,57.6,41.29,,23.23,24.33,,,,,27.61,,,,,,,8.36,4.21,,1.64,1.61,0.91,0.85,,,,,,,,,,1.46,,,,,,,,,,119.65,,,, +16,1YCQA,18,LEU,,57.04,40.16,,21.04,23.23,,,,,27.79,,,,,,,7.57,4.03,,2.03,1.4,0.91,0.85,,,,,,,,,,1.37,,,,,,,,,,121.62,,,, +17,1YCQA,19,LEU,,58.16,41.29,,25.42,23.78,,,,,26.51,,,,,,,9.08,3.82,,1.96,1.45,1.06,1.18,,,,,,,,,,1.63,,,,,,,,,,121.52,,,, +18,1YCQA,20,SER,,61.54,63.22,,,,,,,,,,,,,,,8.11,4.12,,3.95,3.95,,,,,,,,,,,,,,,,,,,,,,114.4,,,, +19,1YCQA,21,LEU,,58.16,40.16,,25.97,23.23,,,,,27.06,,,,,,,7.32,3.95,,1.55,0.85,0.37,0.31,,,,,,,,,,1.46,,,,,,,,,,125.08,,,, +20,1YCQA,22,LEU,,57.6,39.04,,22.69,25.97,,,,,25.97,,,,,,,7.98,3.71,,0.89,1.78,0.57,0.1,,,,,,,,,,1.82,,,,,,,,,,119.84,,,, +21,1YCQA,23,LYS,,59.29,31.73,29.48,,,41.28,,,,25.42,,,,,,,8.83,4.39,,1.92,1.92,,1.68,,,1.68,,,3.01,2.87,,,,,,,1.67,1.4,,,,,120.49,,,, +22,1YCQA,24,SER,,61.54,62.66,,,,,,,,,,,,,,,8.11,4.38,,4.31,4.22,,,,,,,,,,,,,,,,,,,,,,120.3,,,, +23,1YCQA,25,ALA,,51.98,19.92,,,,,,,,,,,,,,,7.74,4.55,1.71,,,,,,,,,,,,,,,,,,,,,,,,123.3,,,, +24,1YCQA,26,GLY,,44.66,,,,,,,,,,,,,,,,7.82,4.205,,,,,,,,,,,,,,,,,,,,,,,,,107.46,,,, +25,1YCQA,27,ALA,,53.1,18.79,,,,,,,,,,,,,,,7.98,4.1,0.77,,,,,,,,,,,,,,,,,,,,,,,,125.18,,,, +26,1YCQA,28,GLN,,54.79,30.04,,,,,,,,33.63,,,,,,,9.02,4.61,,2.42,1.85,,,,,,,,,,7.49,6.88,,,,,2.48,2.37,,,,,122.08,,,,114.4 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+43,1YCQA,45,ILE,,65.48,37.92,,15.58,,,,,,,30.6,19.66,,,,,7.91,3.33,1.95,,,1.12,,,,,,,,,,,,,2.13,0.93,1.0,,,,,,120.68,,,, +44,1YCQA,46,MET,,56.48,30.6,,,,16.54,,,,30.6,,,,,,,7.98,4.61,,1.83,2.19,,,,,,1.8,,,,,,,,,,2.58,2.58,,,,,117.49,,,, +45,1YCQA,47,ALA,,54.79,18.23,,,,,,,,,,,,,,,8.66,4.12,1.47,,,,,,,,,,,,,,,,,,,,,,,,125.74,,,, +46,1YCQA,48,LYS,,54.79,31.78,28.15,,,42.38,,,,24.33,,,,,,,7.87,4.12,,1.69,1.3,,1.35,,,1.25,,,2.88,2.88,,,,,,,0.98,1.05,,,,,116.27,,,, +47,1YCQA,49,GLN,,56.48,26.1,,,,,,,,34.72,,,,,,,7.8,3.59,,2.05,2.05,,,,,,,,,,7.52,6.79,,,,,2.25,2.19,,,,,117.87,,,,113.55 +48,1YCQA,50,LEU,,54.23,41.29,,26.52,21.6,,,,,26.67,,,,,,,7.76,4.47,,2.04,1.47,0.86,0.86,,,,,,,,,,1.46,,,,,,,,,,116.93,,,, +49,1YCQA,51,TYR,,54.23,39.6,,133.52,133.52,,118.2,,118.2,,,,,,,,6.77,5.19,,3.25,2.52,6.93,6.93,,,,,6.97,6.97,,,,,,,,,,,,,,115.15,,,, +50,1YCQA,52,ASP,,54.23,42.42,,,,,,,,,,,,,,,8.67,4.47,,3.36,2.18,,,,,,,,,,,,,,,,,,,,,,124.8,,,, +51,1YCQA,53,GLU,,59.29,30.04,,,,,,,,35.81,,,,,,,8.75,4.06,,2.03,2.13,,,,,,,,,,,,,,,,2.33,2.33,,,,,125.74,,,, +52,1YCQA,54,LYS,,57.04,33.42,28.92,,,41.85,,,,25.42,,,,,,,8.26,4.46,,1.93,1.93,,1.7,,,1.7,,,3.01,3.01,,,,,,,1.55,1.46,,,,,117.96,,,, +53,1YCQA,55,GLN,,53.66,29.48,,,,,,,,33.63,,,,,,,8.36,4.72,,1.86,1.79,,,,,,,,,,7.66,6.96,,,,,2.32,2.22,,,,,122.65,,,,114.77 +54,1YCQA,56,GLN,,59.29,27.79,,,,,,,,34.17,,,,,,,8.45,4.53,,2.21,1.94,,,,,,,,,,7.46,6.83,,,,,2.53,2.66,,,,,121.62,,,,112.05 +55,1YCQA,57,HIS,,55.91,30.6,,,118.2,,139.26,,,,,,,,,,7.79,4.31,,3.08,2.7,,7.09,,,,,7.86,,,,,,,,,,,,,,,112.15,,,, +56,1YCQA,58,ILE,,59.29,36.79,,10.66,,,,,,,26.52,16.13,,,,,7.82,4.16,1.81,,,0.61,,,,,,,,,,,,,0.49,0.8,0.32,,,,,,124.05,,,, +57,1YCQA,59,VAL,,60.98,32.29,,,,,,,,,21.6,22.14,,,,,8.56,3.86,0.4,,,,,,,,,,,,,,,0.5,,,0.52,,,,,,128.18,,,, +58,1YCQA,60,HIS,,53.66,29.48,,,,,137.34,,,,,,,,,,8.35,5.02,,3.32,3.19,,,,,,,8.46,,,,,,,,,,,,,,,126.02,,,, +59,1YCQA,61,CYS,,55.91,28.92,,,,,,,,,,,,,,,8.54,4.91,,3.41,2.31,,,,,,,,,,,,,,,,,,,,,,119.27,,,, +60,1YCQA,62,SER,,59.85,63.22,,,,,,,,,,,,,,,8.09,4.31,,3.95,3.95,,,,,,,,,,,,,,,,,,,,,,117.49,,,, +61,1YCQA,63,ASN,,53.1,37.92,,,,,,,,,,,,,,,8.9,,,3.02,2.77,,,7.65,6.91,,,,,,,,,,,,,,,,,,120.3,113.46,,, +62,1YCQA,64,ASP,,51.98,46.94,,,,,,,,,,,,,,,7.65,5.24,,2.43,2.5,,,,,,,,,,,,,,,,,,,,,,121.05,,,, +63,1YCQA,65,PRO,,64.91,32.29,51.41,,,,,,,27.61,,,,,,,,4.46,,2.43,1.77,,3.85,,,3.74,,,,,,,,,,,2.0,2.13,,,,,,,,, +64,1YCQA,66,LEU,,58.16,42.98,,23.23,26.52,,,,,26.52,,,,,,,10.01,3.79,,1.67,1.58,0.32,0.86,,,,,,,,,,1.46,,,,,,,,,,121.43,,,, +65,1YCQA,67,GLY,,47.48,,,,,,,,,,,,,,,,8.15,4.23,,,,,,,,,,,,,,,,,,,,,,,,,107.37,,,, +66,1YCQA,68,GLU,,58.16,29.48,,,,,,,,36.36,,,,,,,7.31,4.14,,2.16,2.16,,,,,,,,,,,,,,,,2.3,2.18,,,,,123.49,,,, +67,1YCQA,69,LEU,,57.04,41.85,,25.42,25.54,,,,,27.27,,,,,,,7.9,4.06,,1.55,1.55,0.66,0.63,,,,,,,,,,1.54,,,,,,,,,,120.68,,,, +68,1YCQA,70,PHE,,57.04,38.48,,132.15,132.15,,129.69,,129.69,,,,,129.69,,,8.3,4.46,,3.53,3.04,6.86,6.86,,,,,6.7,6.7,,,,,,,,,,,6.61,,,117.12,,,, +69,1YCQA,71,GLY,,46.35,,,,,,,,,,,,,,,,8.23,3.9699999999999998,,,,,,,,,,,,,,,,,,,,,,,,,111.02,,,, +70,1YCQA,72,VAL,,58.16,36.23,,,,,,,,,22.14,18.41,,,,,7.35,4.79,2.41,,,,,,,,,,,,,,,0.98,,,0.77,,,,,,110.65,,,, +71,1YCQA,73,GLN,,56.48,30.04,,,,,,,,34.54,,,,,,,8.79,,,,,,,,,,,,,,,,,,,,2.45,2.4,,,,,118.99,,,, +72,1YCQA,74,GLU,,54.23,32.85,,,,,,,,35.27,,,,,,,7.65,5.53,,2.15,1.94,,,,,,,,,,,,,,,,2.04,2.04,,,,,119.09,,,, +73,1YCQA,75,PHE,,56.48,39.6,,132.15,132.15,,130.23,,130.23,,,,,129.69,,,8.2,4.88,,3.2,3.02,6.84,6.84,,,,,7.02,7.02,,,,,,,,,,,6.65,,,116.74,,,, +74,1YCQA,76,SER,,54.23,63.79,,,,,,,,,,,,,,,8.79,5.51,,3.86,3.93,,,,,,,,,,,,,,,,,,,,,,114.68,,,, +75,1YCQA,77,VAL,,63.22,30.04,,,,,,,,,23.23,17.22,,,,,9.31,4.26,2.31,,,,,,,,,,,,,,,1.12,,,0.4,,,,,,122.55,,,, +76,1YCQA,78,LYS,,56.48,31.73,28.7,,,41.28,,,,25.42,,,,,,,8.04,4.03,,1.87,1.55,,1.37,,,1.45,,,2.48,2.38,,,,,,,1.22,1.18,,,,,118.52,,,, +77,1YCQA,79,GLU,,54.23,27.79,,,,,,,,36.79,,,,,,,7.65,4.57,,2.42,2.28,,,,,,,,,,,,,,,,2.37,2.18,,,,,122.37,,,, +78,1YCQA,80,HIS,,59.29,30.6,,,128.59,,,,,,,,,,,,7.92,4.32,,2.26,2.07,,7.09,,,,,,,,,,,,,,,,,,,,123.4,,,, +79,1YCQA,81,ARG,,58.16,29.48,43.54,,,,,,,27.22,,,,,,,8.7,4.07,,2.13,2.07,,3.24,,,3.24,,,,,,,,,,,1.64,1.64,,,,,119.65,,,, +80,1YCQA,82,ARG,,58.73,30.6,43.47,,,,,,,27.22,,,,,,,7.79,4.07,,1.96,2.06,,3.25,,,3.14,,,,,,,,,,,1.53,1.53,,,,,121.9,,,, +81,1YCQA,83,ILE,,65.48,37.35,,15.03,,,,,,,29.8,17.22,,,,,7.98,3.31,1.97,,,1.0,,,,,,,,,,,,,0.71,1.69,0.63,,,,,,122.65,,,, +82,1YCQA,84,TYR,,62.66,37.92,,132.15,132.15,,118.2,,118.2,,,,,,,,8.58,3.93,,3.03,3.03,7.05,7.05,,,,,6.77,6.77,,,,,,,,,,,,,,121.05,,,, +83,1YCQA,85,ALA,,54.79,18.23,,,,,,,,,,,,,,,7.97,4.11,1.53,,,,,,,,,,,,,,,,,,,,,,,,123.68,,,, +84,1YCQA,86,MET,,59.29,31.17,,,,,,,,30.29,,,,,,,8.06,3.78,,1.03,1.29,,,,,,,,,,,,,,,,2.32,2.09,,,,,120.49,,,, +85,1YCQA,87,ILE,,66.04,37.92,,15.58,,,,,,,29.8,17.77,,,,,8.18,3.38,1.7,,,0.71,,,,,,,,,,,,,1.77,0.72,0.74,,,,,,120.59,,,, +86,1YCQA,88,SER,,62.1,,,,,,,,,,,,,,,,8.27,3.96,,,,,,,,,,,,,,,,,,,,,,,,,116.18,,,, +87,1YCQA,89,ARG,,57.6,30.04,43.47,,,,,,,27.06,,,,,,,7.19,4.36,,1.95,1.95,,3.25,,,3.25,,,,,,,,,,,1.78,1.78,,,,,119.65,,,, +88,1YCQA,90,ASN,,53.66,41.29,,,,,,,,,,,,,,,8.28,4.92,,3.16,2.5,,,7.55,7.19,,,,,,,,,,,,,,,,,,119.84,118.15,,, +89,1YCQA,91,LEU,,53.1,43.54,,25.97,22.14,,,,,24.88,,,,,,,7.03,5.1,,1.44,1.77,0.86,0.66,,,,,,,,,,2.03,,,,,,,,,,118.15,,,, +90,1YCQA,92,VAL,,62.66,32.85,,,,,,,,,21.05,21.05,,,,,8.94,4.04,2.02,,,,,,,,,,,,,,,0.95,,,0.95,,,,,,123.4,,,, +91,1YCQA,93,SER,,58.16,,,,,,,,,,,,,,,,8.46,3.95,,,,,,,,,,,,,,,,,,,,,,,,,121.33,,,, +92,1YCQA,94,ALA,,51.98,19.36,,,,,,,,,,,,,,,8.44,4.4,1.41,,,,,,,,,,,,,,,,,,,,,,,,128.18,,,, +93,1YCQA,95,ASN,,53.1,38.48,,,,,,,,,,,,,,,8.46,4.76,,2.8,2.8,,,7.66,6.92,,,,,,,,,,,,,,,,,,119.55,115.34,,, +94,1YCQA,96,VAL,,62.1,32.85,,,,,,,,,20.5,20.5,,,,,8.17,4.14,2.1,,,,,,,,,,,,,,,0.95,,,0.95,,,,,,122.37,,,, +95,1YCQA,97,LYS,,55.91,32.85,28.7,,,41.83,,,,24.33,,,,,,,8.42,4.35,,1.85,1.78,,1.7,,,1.7,,,3.01,3.01,,,,,,,1.43,1.46,,,,,126.58,,,, +96,1YCQA,98,GLU,,56.48,30.04,,,,,,,,36.36,,,,,,,8.5,4.32,,2.08,1.94,,,,,,,,,,,,,,,,2.28,2.28,,,,,124.15,,,, +97,1YCQA,99,SER,,58.16,63.79,,,,,,,,,,,,,,,8.43,4.5,,3.82,3.82,,,,,,,,,,,,,,,,,,,,,,118.52,,,, +98,1YCQA,100,SER,,58.16,63.79,,,,,,,,,,,,,,,8.47,4.48,,3.82,3.82,,,,,,,,,,,,,,,,,,,,,,119.74,,,, +99,1YCQA,101,GLU,,56.48,30.04,,,,,,,,36.23,,,,,,,8.44,4.3,,2.0,2.25,,,,,,,,,,,,,,,,2.27,2.27,,,,,123.87,,,, +100,1YCQA,102,ASP,,54.23,40.73,,,,,,,,,,,,,,,8.33,4.6,,2.67,2.62,,,,,,,,,,,,,,,,,,,,,,123.02,,,, +101,1YCQA,103,ILE,,61.54,38.48,,12.84,,,,,,,27.06,17.22,,,,,7.91,4.07,1.75,,,0.75,,,,,,,,,,,,,1.0,1.1,0.68,,,,,,121.62,,,, +102,1YCQA,104,PHE,,57.6,39.04,,131.88,131.88,,,,,,,,,,,,8.25,4.65,,3.23,3.0,7.28,7.28,,,,,,,,,,,,,,,,,,,,123.96,,,, +103,1YCQA,105,GLY,,45.23,,,,,,,,,,,,,,,,8.21,3.94,,,,,,,,,,,,,,,,,,,,,,,,,111.3,,,, +104,1YCQA,106,ASN,,53.1,39.04,,,,,,,,,,,,,,,8.34,4.78,,2.84,2.74,,,7.66,6.96,,,,,,,,,,,,,,,,,,120.77,114.77,,, +105,1YCQA,107,VAL,,63.22,32.85,,,,,,,,,19.96,19.96,,,,,7.71,4.07,2.11,,,,,,,,,,,,,,,0.89,,,0.89,,,,,,125.18,,,, diff --git a/train_model/test_targets/1YJFA.csv b/train_model/test_targets/1YJFA.csv index 8376e6b..e7be895 100644 --- a/train_model/test_targets/1YJFA.csv +++ b/train_model/test_targets/1YJFA.csv @@ -1,226 +1,210 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1YJFA,GLY,4,8.9,,171.83,46.45,,116.75 -1YJFA,GLU,5,8.79,4.03,172.78,58.84,29.0,123.5 -1YJFA,GLU,6,8.16,4.17,169.82,57.47,29.29,121.15 -1YJFA,LEU,7,7.67,4.02,170.89,54.95,40.88,119.02 -1YJFA,PHE,8,7.73,4.32,171.53,57.25,38.97,114.3 -1YJFA,THR,9,7.55,4.2,172.27,62.95,67.85,113.45 -1YJFA,GLY,10,8.22,,174.45,43.38,,111.1 -1YJFA,VAL,11,8.31,4.52,176.21,62.57,31.89,123.93 -1YJFA,VAL,12,8.08,4.15,171.68,58.79,,116.89 -1YJFA,PRO,13,,,,62.87,32.2, -1YJFA,ILE,14,,,,58.55,, -1YJFA,LEU,15,8.9,5.13,172.47,53.27,46.02,134.25 -1YJFA,VAL,16,8.78,5.29,173.83,59.29,37.55,126.07 -1YJFA,GLU,17,8.92,5.17,173.73,54.77,33.77,130.56 -1YJFA,LEU,18,9.24,,174.58,53.58,43.27,128.85 -1YJFA,ASP,19,8.26,,174.59,53.32,42.92,133.3 -1YJFA,GLY,20,8.56,,173.93,43.25,,109.67 -1YJFA,ASP,21,7.18,,176.44,52.87,43.41,122.83 -1YJFA,VAL,22,8.76,5.11,173.19,60.13,34.06,127.15 -1YJFA,ASN,23,9.16,4.48,173.55,53.83,36.75,132.25 -1YJFA,GLY,24,8.31,,174.71,45.08,,101.66 -1YJFA,HIS,25,8.19,4.74,174.06,54.77,29.13,123.96 -1YJFA,LYS,26,8.73,5.18,173.63,54.97,33.31,130.63 -1YJFA,PHE,27,8.53,5.18,171.47,55.23,40.9,120.32 -1YJFA,SER,28,8.0,5.14,176.04,56.8,65.17,115.16 -1YJFA,VAL,29,9.17,5.39,175.43,59.74,37.48,125.86 -1YJFA,SER,30,8.89,5.14,174.18,56.24,64.93,125.66 -1YJFA,GLY,31,9.89,,174.84,44.77,,112.03 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+23,1YNRB,26,ALA,,,,,,,,,,,,,,,,,,8.769,,,,,,,,,,,,,,,,,,,,,,,,,,119.74,,,, +24,1YNRB,27,ASP,,,,,,,,,,,,,,,,,,6.785,,,,,,,,,,,,,,,,,,,,,,,,,,117.649,,,, +25,1YNRB,28,VAL,,,,,,,,,,,,,,,,,,7.628,,,,,,,,,,,,,,,,,,,,,,,,,,124.792,,,, +26,1YNRB,29,ALA,,,,,,,,,,,,,,,,,,8.423,,,,,,,,,,,,,,,,,,,,,,,,,,121.474,,,, +27,1YNRB,30,LYS,,,,,,,,,,,,,,,,,,7.37,,,,,,,,,,,,,,,,,,,,,,,,,,115.459,,,, +28,1YNRB,31,LYS,,,,,,,,,,,,,,,,,,7.973,,,,,,,,,,,,,,,,,,,,,,,,,,117.638,,,, +29,1YNRB,32,TYR,,,,,,,,,,,,,,,,,,7.492,,,,,,,,,,,,,,,,,,,,,,,,,,113.343,,,, +30,1YNRB,33,ALA,,,,,,,,,,,,,,,,,,7.467,,,,,,,,,,,,,,,,,,,,,,,,,,123.928,,,, +31,1YNRB,34,GLY,,,,,,,,,,,,,,,,,,8.803,,,,,,,,,,,,,,,,,,,,,,,,,,109.083,,,, +32,1YNRB,35,ARG,,,,,,,,,,,,,,,,,,7.873,,,,,,,,,,,,,,,,,,,,,,,,,,122.293,,,, +33,1YNRB,36,LYS,,,,,,,,,,,,,,,,,,9.246,,,,,,,,,,,,,,,,,,,,,,,,,,130.002,,,, +34,1YNRB,37,ASP,,,,,,,,,,,,,,,,,,8.783,,,,,,,,,,,,,,,,,,,,,,,,,,118.304,,,, +35,1YNRB,38,ALA,,,,,,,,,,,,,,,,,,7.452,,,,,,,,,,,,,,,,,,,,,,,,,,121.5,,,, +36,1YNRB,39,VAL,,,,,,,,,,,,,,,,,,8.451,,,,,,,,,,,,,,,,,,,,,,,,,,117.028,,,, +37,1YNRB,40,ASP,,,,,,,,,,,,,,,,,,7.73,,,,,,,,,,,,,,,,,,,,,,,,,,119.72,,,, +38,1YNRB,41,TYR,,,,,,,,,,,,,,,,,,8.518,,,,,,,,,,,,,,,,,,,,,,,,,,121.46,,,, +39,1YNRB,42,LEU,,,,,,,,,,,,,,,,,,8.829,,,,,,,,,,,,,,,,,,,,,,,,,,120.659,,,, +40,1YNRB,43,ALA,,,,,,,,,,,,,,,,,,8.785,,,,,,,,,,,,,,,,,,,,,,,,,,121.455,,,, +41,1YNRB,44,GLY,,,,,,,,,,,,,,,,,,7.355,,,,,,,,,,,,,,,,,,,,,,,,,,103.264,,,, +42,1YNRB,45,LYS,,,,,,,,,,,,,,,,,,7.143,,,,,,,,,,,,,,,,,,,,,,,,,,121.455,,,, +43,1YNRB,46,ILE,,,,,,,,,,,,,,,,,,7.982,,,,,,,,,,,,,,,,,,,,,,,,,,120.434,,,, +44,1YNRB,47,LYS,,,,,,,,,,,,,,,,,,6.788,,,,,,,,,,,,,,,,,,,,,,,,,,113.951,,,, +45,1YNRB,48,LYS,,,,,,,,,,,,,,,,,,7.882,,,,,,,,,,,,,,,,,,,,,,,,,,114.58,,,, +46,1YNRB,49,GLY,,,,,,,,,,,,,,,,,,7.003,,,,,,,,,,,,,,,,,,,,,,,,,,108.609,,,, +47,1YNRB,50,GLY,,,,,,,,,,,,,,,,,,7.44,,,,,,,,,,,,,,,,,,,,,,,,,,104.342,,,, +48,1YNRB,51,SER,,,,,,,,,,,,,,,,,,8.066,,,,,,,,,,,,,,,,,,,,,,,,,,111.35,,,, +49,1YNRB,52,GLY,,,,,,,,,,,,,,,,,,8.047,,,,,,,,,,,,,,,,,,,,,,,,,,107.375,,,, +50,1YNRB,53,VAL,,,,,,,,,,,,,,,,,,10.379,,,,,,,,,,,,,,,,,,,,,,,,,,127.899,,,, +51,1YNRB,54,TRP,,,,,,,,,,,,,,,,,,10.56,,,,,,,,,,,,,,,,,,,,,,,,,,122.975,,,, +52,1YNRB,55,GLY,,,,,,,,,,,,,,,,,,8.077,,,,,,,,,,,,,,,,,,,,,,,,,,110.145,,,, +53,1YNRB,56,SER,,,,,,,,,,,,,,,,,,8.881,,,,,,,,,,,,,,,,,,,,,,,,,,113.421,,,, +54,1YNRB,57,VAL,,,,,,,,,,,,,,,,,,7.776,,,,,,,,,,,,,,,,,,,,,,,,,,125.861,,,, +55,1YNRB,59,MET,,,,,,,,,,,,,,,,,,8.562,,,,,,,,,,,,,,,,,,,,,,,,,,122.514,,,, +56,1YNRB,62,GLN,,,,,,,,,,,,,,,,,,7.281,,,,,,,,,,,,,,,,,,,,,,,,,,119.661,,,, +57,1YNRB,63,ASN,,,,,,,,,,,,,,,,,,8.968,,,,,,,,,,,,,,,,,,,,,,,,,,123.62,,,, +58,1YNRB,64,VAL,,,,,,,,,,,,,,,,,,7.445,,,,,,,,,,,,,,,,,,,,,,,,,,114.301,,,, +59,1YNRB,65,THR,,,,,,,,,,,,,,,,,,9.189,,,,,,,,,,,,,,,,,,,,,,,,,,114.561,,,, +60,1YNRB,66,ASP,,,,,,,,,,,,,,,,,,8.927,,,,,,,,,,,,,,,,,,,,,,,,,,121.81,,,, +61,1YNRB,67,ALA,,,,,,,,,,,,,,,,,,8.41,,,,,,,,,,,,,,,,,,,,,,,,,,121.865,,,, +62,1YNRB,68,GLU,,,,,,,,,,,,,,,,,,7.941,,,,,,,,,,,,,,,,,,,,,,,,,,120.665,,,, +63,1YNRB,69,ALA,,,,,,,,,,,,,,,,,,8.89,,,,,,,,,,,,,,,,,,,,,,,,,,122.136,,,, +64,1YNRB,70,LYS,,,,,,,,,,,,,,,,,,8.011,,,,,,,,,,,,,,,,,,,,,,,,,,113.505,,,, +65,1YNRB,71,GLN,,,,,,,,,,,,,,,,,,8.093,,,,,,,,,,,,,,,,,,,,,,,,,,120.514,,,, +66,1YNRB,72,LEU,,,,,,,,,,,,,,,,,,8.956,,,,,,,,,,,,,,,,,,,,,,,,,,121.275,,,, +67,1YNRB,73,ALA,,,,,,,,,,,,,,,,,,8.612,,,,,,,,,,,,,,,,,,,,,,,,,,122.398,,,, +68,1YNRB,74,GLN,,,,,,,,,,,,,,,,,,8.491,,,,,,,,,,,,,,,,,,,,,,,,,,115.37,,,, +69,1YNRB,75,TRP,,,,,,,,,,,,,,,,,,8.127,,,,,,,,,,,,,,,,,,,,,,,,,,120.998,,,, +70,1YNRB,76,ILE,,,,,,,,,,,,,,,,,,8.793,,,,,,,,,,,,,,,,,,,,,,,,,,124.174,,,, +71,1YNRB,77,LEU,,,,,,,,,,,,,,,,,,7.715,,,,,,,,,,,,,,,,,,,,,,,,,,114.314,,,, +72,1YNRB,78,SER,,,,,,,,,,,,,,,,,,7.79,,,,,,,,,,,,,,,,,,,,,,,,,,116.065,,,, +73,1YNRB,79,ILE,,,,,,,,,,,,,,,,,,7.227,,,,,,,,,,,,,,,,,,,,,,,,,,126.037,,,, +74,1YNRB,80,LYS,,,,,,,,,,,,,,,,,,7.726,,,,,,,,,,,,,,,,,,,,,,,,,,132.494,,,, diff --git a/train_model/test_targets/1YU7X.csv b/train_model/test_targets/1YU7X.csv index 2793d10..b89b0ce 100644 --- a/train_model/test_targets/1YU7X.csv +++ b/train_model/test_targets/1YU7X.csv @@ -1,65 +1,68 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1YU7X,LEU,13,8.18,4.24,,,,124.55 -1YU7X,GLU,14,8.62,4.09,,,,123.63 -1YU7X,THR,15,7.69,4.85,,,,114.38 -1YU7X,PHE,16,8.61,4.83,,,,119.0 -1YU7X,PRO,17,,4.38,,,, -1YU7X,LEU,18,8.47,3.67,,,,122.24 -1YU7X,ASP,19,8.37,4.09,,,,112.59 -1YU7X,VAL,20,7.12,3.75,,,,116.53 -1YU7X,LEU,21,7.18,3.88,,,,117.15 -1YU7X,VAL,22,7.89,3.75,,,,117.4 -1YU7X,ASN,23,8.54,4.41,,,, -1YU7X,THR,24,7.26,4.07,,,,114.65 -1YU7X,ALA,25,8.94,4.07,,,,130.56 -1YU7X,ALA,26,8.56,3.73,,,,123.86 -1YU7X,GLU,27,9.09,3.93,,,,114.61 -1YU7X,ASP,28,7.62,4.63,,,,117.61 -1YU7X,LEU,29,6.99,3.99,,,,121.78 -1YU7X,PRO,30,,4.08,,,, -1YU7X,ARG,31,8.36,3.84,,,,122.53 -1YU7X,GLY,32,8.6,,,,,110.15 -1YU7X,VAL,33,6.97,2.94,,,,119.7 -1YU7X,ASP,34,8.33,2.93,,,,130.1 -1YU7X,PRO,35,,4.09,,,, -1YU7X,SER,36,8.46,4.41,,,,113.62 -1YU7X,ARG,37,7.79,4.78,,,,125.01 -1YU7X,LYS,38,8.86,3.74,,,,120.62 -1YU7X,GLU,39,10.64,4.05,,,,116.92 -1YU7X,ASN,40,7.78,4.33,,,,120.16 -1YU7X,HIS,41,7.9,4.43,,,,116.23 -1YU7X,LEU,42,6.74,4.93,,,,117.38 -1YU7X,SER,43,9.9,5.53,,,,119.7 -1YU7X,ASP,44,9.09,4.15,,,,122.24 -1YU7X,GLU,45,8.77,3.92,,,,119.0 -1YU7X,ASP,46,7.88,4.42,,,,122.04 -1YU7X,PHE,47,9.13,3.6,,,,121.2 -1YU7X,LYS,48,7.79,4.16,,,,117.75 -1YU7X,ALA,49,7.67,3.93,,,,121.84 -1YU7X,VAL,50,8.06,3.46,,,,117.1 -1YU7X,PHE,51,8.17,4.29,,,,112.99 -1YU7X,GLY,52,8.11,,,,,108.45 -1YU7X,MET,53,7.39,4.7,,,,112.32 -1YU7X,THR,54,8.08,4.31,,,,107.11 -1YU7X,ARG,55,8.41,3.19,,,,120.5 -1YU7X,SER,56,8.04,3.93,,,,113.49 -1YU7X,ALA,57,7.45,3.93,,,,125.22 -1YU7X,PHE,58,8.09,3.94,,,,120.39 -1YU7X,ALA,59,7.75,3.8,,,,117.82 -1YU7X,ASN,60,7.02,4.5,,,,113.17 -1YU7X,LEU,61,7.27,4.17,,,,121.96 -1YU7X,PRO,62,,4.18,,,, -1YU7X,LEU,63,,,,,, -1YU7X,TYR,64,,,,,, -1YU7X,LYS,65,,,,,, -1YU7X,GLN,66,7.4,3.22,,,,118.54 -1YU7X,GLN,67,8.21,3.85,,,,115.09 -1YU7X,ASN,68,7.88,4.29,,,,118.95 -1YU7X,LEU,69,8.34,4.13,,,,121.08 -1YU7X,LYS,70,8.27,3.74,,,,116.69 -1YU7X,LYS,71,8.56,4.08,,,,120.27 -1YU7X,GLU,72,7.97,3.94,,,,119.57 -1YU7X,LYS,73,7.34,4.25,,,,113.62 -1YU7X,GLY,74,7.5,,,,,105.95 -1YU7X,LEU,75,8.28,4.36,,,,118.79 -1YU7X,PHE,76,7.76,4.06,,,,127.09 +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1YU7X,1,PRO,,,,,,,,,,,,,,,,,,,4.31,,2.31,1.88,,3.23,,,,,,,,,,,,,,1.94,,,,,,,,,, +1,1YU7X,2,THR,,,,,,,,,,,,,,,,,,8.18,4.16,3.98,,,,,,,,,,,,,,,,,,1.06,,,,,,120.2,,,, +2,1YU7X,3,LYS,,,,,,,,,,,,,,,,,,8.34,4.14,,1.67,1.61,,1.51,,,,,,2.82,,,,,,,,1.22,,,,,,127.84,,,, +3,1YU7X,4,LEU,,,,,,,,,,,,,,,,,,8.18,4.24,,1.31,1.31,0.62,0.66,,,,,,,,,,1.4,,,,,,,,,,127.66,,,, +4,1YU7X,5,GLU,,,,,,,,,,,,,,,,,,8.62,4.09,,1.9,1.78,,,,,,,,,,,,,,,,2.08,,,,,,126.74,,,, +5,1YU7X,6,THR,,,,,,,,,,,,,,,,,,7.69,4.85,3.85,,,,,,,,,,,,,,,,,,0.79,,,,,,117.49,,,, +6,1YU7X,7,PHE,,,,,,,,,,,,,,,,,,8.61,4.83,,2.86,2.17,7.06,,,,,,6.99,,,,,,,,,,,,,,,122.11,,,, +7,1YU7X,8,PRO,,,,,,,,,,,,,,,,,,,4.38,,2.41,1.91,,3.6,,,3.93,,,,,,,,,,,2.07,2.0,,,,,,,,, +8,1YU7X,9,LEU,,,,,,,,,,,,,,,,,,8.47,3.67,,1.57,1.3,0.67,,,,,,,,,,,1.43,,,,,,,,,,125.35,,,, +9,1YU7X,10,ASP,,,,,,,,,,,,,,,,,,8.37,4.09,,2.47,2.47,,,,,,,,,,,,,,,,,,,,,,115.7,,,, +10,1YU7X,11,VAL,,,,,,,,,,,,,,,,,,7.12,3.75,2.11,,,,,,,,,,,,,,,0.65,,,0.97,,,,,,119.64,,,, +11,1YU7X,12,LEU,,,,,,,,,,,,,,,,,,7.18,3.88,,1.04,1.63,0.78,0.48,,,,,,,,,,1.52,,,,,,,,,,120.26,,,, +12,1YU7X,13,VAL,,,,,,,,,,,,,,,,,,7.89,3.75,1.8,,,,,,,,,,,,,,,0.81,,,0.84,,,,,,120.51,,,, +13,1YU7X,14,ASN,,,,,,,,,,,,,,,,,,8.54,4.41,,2.8,2.72,,,7.61,6.86,,,,,,,,,,,,,,,,,,,116.93,,, +14,1YU7X,15,THR,,,,,,,,,,,,,,,,,,7.26,4.07,3.63,,,,,,,,,,,,,,,,,,1.05,,,,,,117.76,,,, +15,1YU7X,16,ALA,,,,,,,,,,,,,,,,,,8.94,4.07,1.32,,,,,,,,,,,,,,,,,,,,,,,,133.67,,,, +16,1YU7X,17,ALA,,,,,,,,,,,,,,,,,,8.56,3.73,1.25,,,,,,,,,,,,,,,,,,,,,,,,126.97,,,, +17,1YU7X,18,GLU,,,,,,,,,,,,,,,,,,9.09,3.93,,1.83,1.79,,,,,,,,,,,,,,,,2.11,,,,,,117.72,,,, +18,1YU7X,19,ASP,,,,,,,,,,,,,,,,,,7.62,4.63,,2.69,2.36,,,,,,,,,,,,,,,,,,,,,,120.72,,,, +19,1YU7X,20,LEU,,,,,,,,,,,,,,,,,,6.99,3.99,,0.94,1.53,0.69,0.58,,,,,,,,,,1.62,,,,,,,,,,124.89,,,, +20,1YU7X,21,PRO,,,,,,,,,,,,,,,,,,,4.08,,1.95,0.99,,3.45,,,2.5,,,,,,,,,,,1.42,,,,,,,,,, +21,1YU7X,22,ARG,,,,,,,,,,,,,,,,,,8.36,3.84,,1.65,1.65,,1.51,,,,3.08,,,,,,,,,,1.6,,,,,,125.64,,,, +22,1YU7X,23,GLY,,,,,,,,,,,,,,,,,,8.6,3.795,,,,,,,,,,,,,,,,,,,,,,,,,113.26,,,, +23,1YU7X,24,VAL,,,,,,,,,,,,,,,,,,6.97,2.94,1.48,,,,,,,,,,,,,,,0.22,,,-0.11,,,,,,122.81,,,, +24,1YU7X,25,ASP,,,,,,,,,,,,,,,,,,8.33,2.93,,2.6,2.6,,,,,,,,,,,,,,,,,,,,,,133.21,,,, +25,1YU7X,26,PRO,,,,,,,,,,,,,,,,,,,4.09,,1.81,1.81,,4.03,,,3.78,,,,,,,,,,,2.03,1.9,,,,,,,,, +26,1YU7X,27,SER,,,,,,,,,,,,,,,,,,8.46,4.41,,3.76,3.86,,,,,,,,,,,,,,,,,,,,,,116.73,,,, +27,1YU7X,28,ARG,,,,,,,,,,,,,,,,,,7.79,4.78,,1.84,1.39,,3.09,,,3.0,,,,,,,,,,,1.44,1.37,,,,,128.12,,,, +28,1YU7X,29,LYS,,,,,,,,,,,,,,,,,,8.86,3.74,,1.85,1.85,,1.75,,,1.64,,,2.89,2.75,,,,,,,,0.95,,,,,123.73,,,, +29,1YU7X,30,GLU,,,,,,,,,,,,,,,,,,10.64,4.05,,1.72,1.99,,,,,,,,,,,,,,,,2.28,2.05,,,,,120.03,,,, +30,1YU7X,31,ASN,,,,,,,,,,,,,,,,,,7.78,4.33,,2.55,2.74,,,7.58,6.78,,,,,,,,,,,,,,,,,,123.27,113.54,,, +31,1YU7X,32,HIS,,,,,,,,,,,,,,,,,,7.9,4.43,,3.74,3.1,,6.98,,,,,7.88,,,,,,,,,,,,,,,119.34,,,, +32,1YU7X,33,LEU,,,,,,,,,,,,,,,,,,6.74,4.93,,1.6,1.9,0.74,0.86,,,,,,,,,,1.76,,,,,,,,,,120.49,,,, +33,1YU7X,34,SER,,,,,,,,,,,,,,,,,,9.9,5.53,,4.24,3.92,,,,,,,,,,,,,,,,,,,,,,122.81,,,, +34,1YU7X,35,ASP,,,,,,,,,,,,,,,,,,9.09,4.15,,2.55,2.55,,,,,,,,,,,,,,,,,,,,,,125.35,,,, +35,1YU7X,36,GLU,,,,,,,,,,,,,,,,,,8.77,3.92,,1.85,1.85,,,,,,,,,,,,,,,,2.26,2.15,,,,,122.11,,,, +36,1YU7X,37,ASP,,,,,,,,,,,,,,,,,,7.88,4.42,,2.35,2.74,,,,,,,,,,,,,,,,,,,,,,125.15,,,, +37,1YU7X,38,PHE,,,,,,,,,,,,,,,,,,9.13,3.6,,3.27,2.92,7.13,,,,,,6.45,,,,,,,,,,,,5.88,,,124.31,,,, +38,1YU7X,39,LYS,,,,,,,,,,,,,,,,,,7.79,4.16,,1.79,1.79,,1.5,,,,,,2.77,,,,,,,,1.29,,,,,,120.86,,,, +39,1YU7X,40,ALA,,,,,,,,,,,,,,,,,,7.67,3.93,1.4,,,,,,,,,,,,,,,,,,,,,,,,124.95,,,, +40,1YU7X,41,VAL,,,,,,,,,,,,,,,,,,8.06,3.46,1.32,,,,,,,,,,,,,,,-0.3,,,0.64,,,,,,120.21,,,, +41,1YU7X,42,PHE,,,,,,,,,,,,,,,,,,8.17,4.29,,2.82,2.27,6.09,,,,,,6.29,,,,,,,,,,,,6.4,,,116.1,,,, +42,1YU7X,43,GLY,,,,,,,,,,,,,,,,,,8.11,3.84,,,,,,,,,,,,,,,,,,,,,,,,,111.56,,,, +43,1YU7X,44,MET,,,,,,,,,,,,,,,,,,7.39,4.7,,2.23,1.98,,,,,,1.32,,,,,,,,,,2.72,2.15,,,,,115.43,,,, +44,1YU7X,45,THR,,,,,,,,,,,,,,,,,,8.08,4.31,4.54,,,,,,,,,,,,,,,,,,1.2,,,,,,110.22,,,, +45,1YU7X,46,ARG,,,,,,,,,,,,,,,,,,8.41,3.19,,0.94,1.03,,2.87,,,2.69,,,,,,,,,,,0.67,0.37,,,,,123.61,,123.58,, +46,1YU7X,47,SER,,,,,,,,,,,,,,,,,,8.04,3.93,,3.61,3.61,,,,,,,,,,,,,,,,,,,,,,116.6,,,, +47,1YU7X,48,ALA,,,,,,,,,,,,,,,,,,7.45,3.93,1.33,,,,,,,,,,,,,,,,,,,,,,,,128.33,,,, +48,1YU7X,49,PHE,,,,,,,,,,,,,,,,,,8.09,3.94,,3.05,2.86,6.86,,,,,,6.76,,,,,,,,,,,,6.66,,,123.5,,,, +49,1YU7X,50,ALA,,,,,,,,,,,,,,,,,,7.75,3.8,1.3,,,,,,,,,,,,,,,,,,,,,,,,120.93,,,, +50,1YU7X,51,ASN,,,,,,,,,,,,,,,,,,7.02,4.5,,2.71,2.5,,,7.36,6.67,,,,,,,,,,,,,,,,,,116.28,115.52,,, +51,1YU7X,52,LEU,,,,,,,,,,,,,,,,,,7.27,4.17,,0.69,1.44,0.37,0.57,,,,,,,,,,1.77,,,,,,,,,,125.07,,,, +52,1YU7X,53,PRO,,,,,,,,,,,,,,,,,,,4.18,,2.19,0.89,,3.63,,,2.91,,,,,,,,,,,1.9,1.42,,,,,,,,, +53,1YU7X,54,LEU,,,,,,,,,,,,,,,,,,8.73,3.62,,1.63,1.52,0.79,,,,,,,,,,,1.4,,,,,,,,,,128.82,,,, +54,1YU7X,55,TRP,,,,,,,,,,,,,,,,,,7.84,4.25,,3.07,3.35,7.23,,,,,,10.36,,7.38,,,,,,,,,7.1,,7.4,6.95,117.56,,,133.44, +55,1YU7X,56,LYS,,,,,,,,,,,,,,,,,,5.93,3.51,,1.13,0.13,,1.26,,,,,,2.69,2.6,,,,,,,0.74,0.53,,,,,126.63,,,, +56,1YU7X,57,GLN,,,,,,,,,,,,,,,,,,7.4,3.22,,1.7,1.88,,,,,,,,,,7.1,6.27,,,,,1.57,,,,,,121.65,,,,116.17 +57,1YU7X,58,GLN,,,,,,,,,,,,,,,,,,8.21,3.85,,2.18,1.81,,,,,,,,,,7.42,6.92,,,,,2.53,2.26,,,,,118.2,,,,114.27 +58,1YU7X,59,ASN,,,,,,,,,,,,,,,,,,7.88,4.29,,2.9,2.85,,,7.7,7.11,,,,,,,,,,,,,,,,,,122.06,113.5,,, +59,1YU7X,60,LEU,,,,,,,,,,,,,,,,,,8.34,4.13,,1.54,2.03,0.82,0.92,,,,,,,,,,1.75,,,,,,,,,,124.19,,,, +60,1YU7X,61,LYS,,,,,,,,,,,,,,,,,,8.27,3.74,,1.55,1.99,,1.57,,,,,,2.93,2.69,,,,,,,2.11,1.22,,,,,119.8,,,, +61,1YU7X,62,LYS,,,,,,,,,,,,,,,,,,8.56,4.08,,1.83,1.83,,1.36,,,,,,2.19,,,,,,,,1.29,1.06,,,,,123.38,,,, +62,1YU7X,63,GLU,,,,,,,,,,,,,,,,,,7.97,3.94,,2.07,2.16,,,,,,,,,,,,,,,,2.35,,,,,,122.68,,,, +63,1YU7X,64,LYS,,,,,,,,,,,,,,,,,,7.34,4.25,,1.62,1.62,,1.33,,,1.17,,,2.8,2.7,,,,,,,1.48,0.76,,,,,116.73,,,, +64,1YU7X,65,GLY,,,,,,,,,,,,,,,,,,7.5,3.9699999999999998,,,,,,,,,,,,,,,,,,,,,,,,,109.06,,,, +65,1YU7X,66,LEU,,,,,,,,,,,,,,,,,,8.28,4.36,,1.81,1.18,0.54,,,,,,,,,,,1.37,,,,,,,,,,121.9,,,, +66,1YU7X,67,PHE,,,,,,,,,,,,,,,,,,7.76,4.06,,2.62,2.89,7.13,,,,,,7.27,,,,,,,,,,,,7.22,,,130.2,,,, diff --git a/train_model/test_targets/1YU8X.csv b/train_model/test_targets/1YU8X.csv index 82aa865..d49309d 100644 --- a/train_model/test_targets/1YU8X.csv +++ b/train_model/test_targets/1YU8X.csv @@ -1,65 +1,36 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1YU8X,LEU,13,,,,,, -1YU8X,GLU,14,,,,,, -1YU8X,THR,15,8.2,4.54,,,, -1YU8X,PHE,16,,,,,, -1YU8X,PRO,17,,4.35,,,, -1YU8X,LEU,18,,,,,, -1YU8X,ASP,19,,,,,, -1YU8X,VAL,20,7.92,3.55,,,, -1YU8X,LEU,21,,,,,, -1YU8X,VAL,22,7.92,3.55,,,, -1YU8X,ASN,23,,,,,, -1YU8X,THR,24,8.2,4.54,,,, -1YU8X,ALA,25,,,,,, -1YU8X,ALA,26,,,,,, -1YU8X,GLU,27,,,,,, -1YU8X,ASP,28,,,,,, -1YU8X,LEU,29,,,,,, -1YU8X,PRO,30,,4.35,,,, -1YU8X,ARG,31,8.78,3.25,,,, -1YU8X,GLY,32,8.2,,,,, -1YU8X,VAL,33,7.92,3.55,,,, -1YU8X,ASP,34,,,,,, -1YU8X,PRO,35,,4.35,,,, -1YU8X,SER,36,,,,,, -1YU8X,ALA,37,,,,,, -1YU8X,LYS,38,,,,,, -1YU8X,GLU,39,,,,,, -1YU8X,ASN,40,,,,,, -1YU8X,HIS,41,,,,,, -1YU8X,LEU,42,8.85,4.67,,,, -1YU8X,SER,43,9.55,4.52,,,, -1YU8X,ASP,44,9.16,4.4,,,, -1YU8X,GLU,45,8.78,4.13,,,, -1YU8X,ASP,46,8.04,4.52,,,, -1YU8X,PHE,47,9.05,3.87,,,, -1YU8X,LYS,48,7.87,4.37,,,, -1YU8X,ALA,49,7.7,4.09,,,, -1YU8X,VAL,50,7.92,3.55,,,, -1YU8X,PHE,51,8.46,4.19,,,, -1YU8X,GLY,52,8.2,,,,, -1YU8X,MET,53,7.6,4.82,,,, -1YU8X,THR,54,8.2,4.54,,,, -1YU8X,ARG,55,8.78,3.25,,,, -1YU8X,SER,56,8.2,4.09,,,, -1YU8X,ALA,57,7.62,4.1,,,, -1YU8X,PHE,58,8.43,4.11,,,, -1YU8X,ALA,59,7.83,3.94,,,, -1YU8X,ASN,60,7.16,4.67,,,, -1YU8X,LEU,61,7.4,4.33,,,, -1YU8X,PRO,62,,4.35,,,, -1YU8X,LEU,63,8.82,3.77,,,, -1YU8X,TRP,64,7.94,4.39,,,, -1YU8X,LYS,65,6.07,3.67,,,, -1YU8X,GLN,66,7.61,3.45,,,, -1YU8X,GLN,67,8.22,4.06,,,, -1YU8X,ASN,68,7.93,4.54,,,, -1YU8X,LEU,69,8.44,4.29,,,, -1YU8X,LYS,70,8.29,4.07,,,, -1YU8X,LYS,71,7.87,4.09,,,, -1YU8X,GLU,72,8.06,4.13,,,, -1YU8X,LYS,73,,,,,, -1YU8X,GLY,74,8.2,,,,, -1YU8X,LEU,75,,,,,, -1YU8X,PHE,76,7.9,4.57,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1YU8X,2,LEU,,,,,,,,,,,,,,,,,,8.85,4.671,,1.834,1.834,0.908,0.908,,,,,,,,,,1.69,,,,,,,,,,,,,, +1,1YU8X,3,SER,,,,,,,,,,,,,,,,,,9.552,4.519,,4.417,4.151,,,,,,,,,,,,,,,,,,,,,,,,,, +2,1YU8X,4,ASP,,,,,,,,,,,,,,,,,,9.165,4.398,,2.726,2.726,,,,,,,,,,,,,,,,,,,,,,,,,, +3,1YU8X,5,GLU,,,,,,,,,,,,,,,,,,8.782,4.126,,2.022,2.022,,,,,,,,,,,,,,,,2.405,2.348,,,,,,,,, +4,1YU8X,6,ASP,,,,,,,,,,,,,,,,,,8.044,4.519,,2.838,2.646,,,,,,,,,,,,,,,,,,,,,,,,,, +5,1YU8X,7,PHE,,,,,,,,,,,,,,,,,,9.05,3.871,,3.352,2.984,7.153,7.153,,,,,6.502,6.502,,,,,,,,,,,,,,,,,, +6,1YU8X,8,LYS,,,,,,,,,,,,,,,,,,7.868,4.369,,1.896,1.896,,,,,,,,,,,,,,,,,,,,,,,,,, +7,1YU8X,9,ALA,,,,,,,,,,,,,,,,,,7.697,4.09,1.566,,,,,,,,,,,,,,,,,,,,,,,,,,,, +8,1YU8X,10,VAL,,,,,,,,,,,,,,,,,,7.917,3.547,1.505,,,,,,,,,,,,,,,-0.109,,,0.809,,,,,,,,,, +9,1YU8X,11,PHE,,,,,,,,,,,,,,,,,,8.46,4.194,,2.886,2.405,6.333,6.333,,,,,6.632,6.632,,,,,,,,,,,6.795,,,,,,, +10,1YU8X,12,GLY,,,,,,,,,,,,,,,,,,8.199,3.9815,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +11,1YU8X,13,MET,,,,,,,,,,,,,,,,,,7.596,4.823,,2.354,2.137,,,,,,,,,,,,,,,,2.807,2.807,,,,,,,,, +12,1YU8X,14,THR,,,,,,,,,,,,,,,,,,8.199,4.544,,,,,,,,,,,,,,,,,,,1.4,,,,,,,,,, +13,1YU8X,15,ARG,,,,,,,,,,,,,,,,,,8.779,3.252,,1.312,1.191,,2.908,,,2.733,7.063,,,,,,,,,,0.821,0.376,,,,,,,,, +14,1YU8X,16,SER,,,,,,,,,,,,,,,,,,8.197,4.088,,3.774,3.774,,,,,,,,,,,,,,,,,,,,,,,,,, +15,1YU8X,17,ALA,,,,,,,,,,,,,,,,,,7.615,4.099,1.48,,,,,,,,,,,,,,,,,,,,,,,,,,,, +16,1YU8X,18,PHE,,,,,,,,,,,,,,,,,,8.431,4.111,,3.162,3.021,7.067,7.067,,,,,,,,,,,,,,,,,,,,,,,, +17,1YU8X,19,ALA,,,,,,,,,,,,,,,,,,7.835,3.945,1.442,,,,,,,,,,,,,,,,,,,,,,,,,,,, +18,1YU8X,20,ASN,,,,,,,,,,,,,,,,,,7.164,4.671,,2.877,2.655,,,6.812,7.475,,,,,,,,,,,,,,,,,,,,,, +19,1YU8X,21,LEU,,,,,,,,,,,,,,,,,,7.403,4.328,,1.843,1.6,0.717,0.832,,,,,,,,,,1.464,,,,,,,,,,,,,, +20,1YU8X,22,PRO,,,,,,,,,,,,,,,,,,,4.349,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +21,1YU8X,23,LEU,,,,,,,,,,,,,,,,,,8.819,3.768,,1.709,1.709,,,,,,,,,,,,,,,,,,,,,,,,,, +22,1YU8X,24,TRP,,,,,,,,,,,,,,,,,,7.943,4.392,,3.485,3.234,7.555,,,,,,10.494,,7.391,,,,,,,,,,,,7.08,,,,, +23,1YU8X,25,LYS,,,,,,,,,,,,,,,,,,6.074,3.669,,1.434,1.278,,0.898,,,0.898,,,,,,,,,,,0.705,0.349,,,,,,,,, +24,1YU8X,26,GLN,,,,,,,,,,,,,,,,,,7.608,3.449,,1.914,1.796,,,,,,,,,,,,,,,,2.048,2.048,,,,,,,,, +25,1YU8X,27,GLN,,,,,,,,,,,,,,,,,,8.223,4.061,,2.259,2.16,,,,,,,,,,6.934,7.424,,,,,2.571,2.472,,,,,,,,, +26,1YU8X,28,ASN,,,,,,,,,,,,,,,,,,7.934,4.537,,2.989,2.989,,,,,,,,,,,,,,,,,,,,,,,,,, +27,1YU8X,29,LEU,,,,,,,,,,,,,,,,,,8.441,4.285,,2.183,1.698,0.969,1.074,,,,,,,,,,1.883,,,,,,,,,,,,,, +28,1YU8X,30,LYS,,,,,,,,,,,,,,,,,,8.288,4.073,,1.808,1.808,,,,,,,,,,,,,,,,1.45,1.45,,,,,,,,, +29,1YU8X,31,LYS,,,,,,,,,,,,,,,,,,7.871,4.088,,1.734,1.588,,1.459,,,1.459,,,,,,,,,,,,,,,,,,,,, +30,1YU8X,32,GLU,,,,,,,,,,,,,,,,,,8.058,4.126,,2.244,2.175,,,,,,,,,,,,,,,,2.455,2.455,,,,,,,,, +31,1YU8X,33,LYS,,,,,,,,,,,,,,,,,,7.765,4.29,,1.816,1.816,,1.579,,,1.579,,,,,,,,,,,1.446,1.446,,,,,,,,, +32,1YU8X,34,LEU,,,,,,,,,,,,,,,,,,8.052,4.274,,,,0.799,0.906,,,,,,,,,,1.494,,,,,,,,,,,,,, +33,1YU8X,35,LEU,,,,,,,,,,,,,,,,,,7.761,4.264,,,,0.871,0.871,,,,,,,,,,,,,,,,,,,,,,,, +34,1YU8X,36,PHE,,,,,,,,,,,,,,,,,,7.897,4.566,,,,,,,,,,,,,,,,,,,,,,,,,,,,, diff --git a/train_model/test_targets/1YW5A.csv b/train_model/test_targets/1YW5A.csv index ca13170..b75451e 100644 --- a/train_model/test_targets/1YW5A.csv +++ b/train_model/test_targets/1YW5A.csv @@ -1,178 +1,173 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1YW5A,MET,1,8.3,,175.7,55.11,32.59,121.93 -1YW5A,ALA,2,8.43,,178.32,52.26,19.02,125.63 -1YW5A,SER,3,8.5,,175.25,59.25,63.81,116.42 -1YW5A,THR,4,7.74,,173.73,61.02,68.63,109.41 -1YW5A,SER,5,7.67,,173.71,59.13,63.53,116.43 -1YW5A,THR,6,8.34,,174.06,62.12,70.48,113.48 -1YW5A,GLY,7,7.4,,175.26,45.05,,103.89 -1YW5A,LEU,8,7.77,,174.29,53.55,40.79,121.62 -1YW5A,PRO,9,,,,,, -1YW5A,PRO,10,,,176.94,64.26,31.87, -1YW5A,ASN,11,8.58,,173.73,55.98,37.65,112.76 -1YW5A,TRP,12,7.52,,175.83,56.81,31.61,118.15 -1YW5A,THR,13,9.37,,171.73,58.76,70.55,116.41 -1YW5A,ILE,14,7.48,,174.41,59.77,40.91,122.54 -1YW5A,ARG,15,8.24,,173.45,51.75,33.91,126.77 -1YW5A,VAL,16,8.16,,176.13,61.54,34.31,116.34 -1YW5A,SER,17,8.86,,,56.49,63.1,121.94 -1YW5A,ARG,18,,,,,, -1YW5A,SER,19,,,,,, -1YW5A,HIS,20,,,174.22,56.43,30.5, -1YW5A,ASN,21,7.92,,173.5,53.68,37.04,118.58 -1YW5A,LYS,22,7.4,,174.01,56.03,36.58,115.66 -1YW5A,GLU,23,10.17,,173.33,56.04,28.83,127.42 -1YW5A,TYR,24,8.49,,170.54,55.1,38.18,116.43 -1YW5A,PHE,25,8.47,,173.8,56.47,40.88,117.39 -1YW5A,LEU,26,8.53,,173.84,52.98,47.03,125.04 -1YW5A,ASN,27,8.39,,176.09,50.81,36.77,127.77 -1YW5A,GLN,28,8.93,,176.11,59.16,31.02,122.2 -1YW5A,SER,29,8.25,,176.12,59.66,64.38,111.62 -1YW5A,THR,30,7.01,,176.11,60.66,70.49,107.29 -1YW5A,ASN,31,8.26,,174.0,55.06,37.6,117.31 -1YW5A,GLU,32,7.44,,174.32,56.51,31.08,119.34 -1YW5A,SER,33,8.35,,174.26,56.36,66.25,116.71 -1YW5A,SER,34,9.24,,174.63,56.52,65.73,115.27 -1YW5A,TRP,35,8.75,,176.15,58.78,29.72,125.63 -1YW5A,ASP,36,8.0,,173.19,51.14,41.41,117.17 -1YW5A,PRO,37,,,,,, -1YW5A,PRO,38,,,177.38,60.67,31.9, -1YW5A,TYR,39,8.58,,175.78,60.26,37.63,123.52 -1YW5A,GLY,40,7.98,,174.84,43.75,,114.38 -1YW5A,THR,41,7.15,,173.83,64.42,69.49,118.83 -1YW5A,ASP,42,8.53,,175.21,53.1,39.49,127.17 -1YW5A,LYS,43,8.34,,177.72,59.66,31.87,126.18 -1YW5A,GLU,44,8.04,,180.0,59.3,28.82,118.42 -1YW5A,VAL,45,7.2,,178.89,66.2,32.51,122.43 -1YW5A,LEU,46,8.34,,178.96,57.92,41.0,122.68 -1YW5A,ASN,47,8.66,,179.25,56.02,37.27,117.02 -1YW5A,ALA,48,7.23,,179.26,54.88,17.9,121.98 -1YW5A,TYR,49,8.21,,178.21,62.08,38.65,121.51 -1YW5A,ILE,50,9.44,,177.67,63.42,36.32,118.33 -1YW5A,ALA,51,7.56,,180.62,55.4,17.85,120.92 -1YW5A,LYS,52,7.18,,178.91,59.27,33.02,117.02 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+74,1YW5A,82,GLN,176.3,55.08,29.17,,,,,,,,,,,,,,,8.837,,,,,,,,,,,,,,,,,,,,,,,,,,118.66,,,, +75,1YW5A,83,SER,173.63,61.68,64.05,,,,,,,,,,,,,,,7.846,,,,,,,,,,,,,,,,,,,,,,,,,,120.82,,,, +76,1YW5A,84,ARG,176.56,58.49,28.88,,,,,,,,,,,,,,,8.426,,,,,,,,,,,,,,,,,,,,,,,,,,121.59,,,, +77,1YW5A,85,LYS,174.3,53.17,33.15,,,,,,,,,,,,,,,8.231,,,,,,,,,,,,,,,,,,,,,,,,,,119.41,,,, +78,1YW5A,86,PRO,173.44,63.11,27.42,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +79,1YW5A,87,LYS,173.26,56.56,35.02,,,,,,,,,,,,,,,8.982,,,,,,,,,,,,,,,,,,,,,,,,,,122.17,,,, +80,1YW5A,88,SER,174.74,57.4,68.6,,,,,,,,,,,,,,,7.46,,,,,,,,,,,,,,,,,,,,,,,,,,113.8,,,, +81,1YW5A,89,TRP,175.65,58.38,26.92,,,,,,,,,,,,,,,8.76,,,,,,,,,,,,,,,,,,,,,,,,,,119.43,,,, +82,1YW5A,90,LYS,175.65,55.16,29.73,,,,,,,,,,,,,,,5.635,,,,,,,,,,,,,,,,,,,,,,,,,,116.93,,,, +83,1YW5A,91,SER,173.68,,64.56,,,,,,,,,,,,,,,6.818,,,,,,,,,,,,,,,,,,,,,,,,,,118.6,,,, +84,1YW5A,92,PRO,177.38,64.89,31.66,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +85,1YW5A,93,ASP,176.0,53.78,40.87,,,,,,,,,,,,,,,8.375,,,,,,,,,,,,,,,,,,,,,,,,,,116.03,,,, +86,1YW5A,94,GLY,172.85,43.86,,,,,,,,,,,,,,,,7.128,,,,,,,,,,,,,,,,,,,,,,,,,,106.96,,,, +87,1YW5A,95,ILE,174.5,60.65,39.99,,,,,,,,,,,,,,,7.576,,,,,,,,,,,,,,,,,,,,,,,,,,122.28,,,, +88,1YW5A,96,SER,174.65,57.47,64.53,,,,,,,,,,,,,,,8.412,,,,,,,,,,,,,,,,,,,,,,,,,,121.07,,,, +89,1YW5A,97,ARG,174.23,55.69,31.1,,,,,,,,,,,,,,,7.145,,,,,,,,,,,,,,,,,,,,,,,,,,123.69,,,, +90,1YW5A,98,THR,176.04,60.75,71.39,,,,,,,,,,,,,,,8.878,,,,,,,,,,,,,,,,,,,,,,,,,,114.45,,,, +91,1YW5A,99,ARG,180.07,59.41,29.32,,,,,,,,,,,,,,,9.441,,,,,,,,,,,,,,,,,,,,,,,,,,122.75,,,, +92,1YW5A,100,ASP,178.77,58.0,40.03,,,,,,,,,,,,,,,8.933,,,,,,,,,,,,,,,,,,,,,,,,,,120.43,,,, +93,1YW5A,101,GLU,179.38,59.65,29.65,,,,,,,,,,,,,,,7.862,,,,,,,,,,,,,,,,,,,,,,,,,,120.28,,,, +94,1YW5A,102,SER,174.54,61.88,63.05,,,,,,,,,,,,,,,8.534,,,,,,,,,,,,,,,,,,,,,,,,,,114.28,,,, +95,1YW5A,103,ILE,176.78,66.28,38.16,,,,,,,,,,,,,,,7.517,,,,,,,,,,,,,,,,,,,,,,,,,,123.6,,,, +96,1YW5A,104,GLN,179.49,59.28,27.93,,,,,,,,,,,,,,,7.752,,,,,,,,,,,,,,,,,,,,,,,,,,119.04,,,, +97,1YW5A,105,ILE,177.72,64.8,39.2,,,,,,,,,,,,,,,7.974,,,,,,,,,,,,,,,,,,,,,,,,,,119.2,,,, +98,1YW5A,106,LEU,178.25,57.41,41.93,,,,,,,,,,,,,,,7.849,,,,,,,,,,,,,,,,,,,,,,,,,,119.92,,,, +99,1YW5A,107,LYS,179.31,60.34,32.51,,,,,,,,,,,,,,,8.79,,,,,,,,,,,,,,,,,,,,,,,,,,119.09,,,, +100,1YW5A,108,LYS,179.33,58.39,30.76,,,,,,,,,,,,,,,6.993,,,,,,,,,,,,,,,,,,,,,,,,,,118.75,,,, +101,1YW5A,109,HIS,177.97,58.16,30.45,,,,,,,,,,,,,,,7.373,,,,,,,,,,,,,,,,,,,,,,,,,,118.61,,,, +102,1YW5A,110,LEU,177.74,58.27,41.44,,,,,,,,,,,,,,,8.76,,,,,,,,,,,,,,,,,,,,,,,,,,119.43,,,, +103,1YW5A,111,GLU,179.71,59.63,29.65,,,,,,,,,,,,,,,7.728,,,,,,,,,,,,,,,,,,,,,,,,,,116.89,,,, +104,1YW5A,112,ARG,178.68,59.63,30.66,,,,,,,,,,,,,,,7.571,,,,,,,,,,,,,,,,,,,,,,,,,,118.92,,,, +105,1YW5A,113,ILE,180.77,63.57,39.09,,,,,,,,,,,,,,,8.181,,,,,,,,,,,,,,,,,,,,,,,,,,121.13,,,, +106,1YW5A,114,LEU,178.7,57.78,40.96,,,,,,,,,,,,,,,8.88,,,,,,,,,,,,,,,,,,,,,,,,,,120.46,,,, +107,1YW5A,115,SER,175.69,59.72,63.96,,,,,,,,,,,,,,,7.768,,,,,,,,,,,,,,,,,,,,,,,,,,111.06,,,, +108,1YW5A,116,GLY,174.79,45.14,,,,,,,,,,,,,,,,7.668,,,,,,,,,,,,,,,,,,,,,,,,,,109.06,,,, +109,1YW5A,117,GLU,175.93,58.89,30.32,,,,,,,,,,,,,,,8.008,,,,,,,,,,,,,,,,,,,,,,,,,,121.03,,,, +110,1YW5A,118,VAL,173.55,58.89,35.32,,,,,,,,,,,,,,,7.145,,,,,,,,,,,,,,,,,,,,,,,,,,111.51,,,, +111,1YW5A,119,LYS,177.56,55.05,33.6,,,,,,,,,,,,,,,8.33,,,,,,,,,,,,,,,,,,,,,,,,,,122.13,,,, +112,1YW5A,120,LEU,178.62,60.75,41.09,,,,,,,,,,,,,,,9.315,,,,,,,,,,,,,,,,,,,,,,,,,,125.44,,,, +113,1YW5A,121,SER,175.9,60.7,62.52,,,,,,,,,,,,,,,8.602,,,,,,,,,,,,,,,,,,,,,,,,,,112.33,,,, +114,1YW5A,122,GLU,179.29,58.28,29.76,,,,,,,,,,,,,,,6.524,,,,,,,,,,,,,,,,,,,,,,,,,,120.48,,,, +115,1YW5A,123,LEU,178.6,56.55,42.86,,,,,,,,,,,,,,,7.542,,,,,,,,,,,,,,,,,,,,,,,,,,119.4,,,, +116,1YW5A,124,ALA,178.44,55.11,17.03,,,,,,,,,,,,,,,9.017,,,,,,,,,,,,,,,,,,,,,,,,,,120.23,,,, +117,1YW5A,125,ASN,177.12,56.41,39.71,,,,,,,,,,,,,,,7.118,,,,,,,,,,,,,,,,,,,,,,,,,,110.88,,,, +118,1YW5A,126,THR,176.09,62.18,69.54,,,,,,,,,,,,,,,6.951,,,,,,,,,,,,,,,,,,,,,,,,,,102.49,,,, +119,1YW5A,127,GLU,176.17,55.54,30.64,,,,,,,,,,,,,,,8.298,,,,,,,,,,,,,,,,,,,,,,,,,,115.54,,,, +120,1YW5A,128,SER,175.82,56.52,66.23,,,,,,,,,,,,,,,7.644,,,,,,,,,,,,,,,,,,,,,,,,,,108.44,,,, +121,1YW5A,129,ASP,174.44,56.86,44.18,,,,,,,,,,,,,,,9.474,,,,,,,,,,,,,,,,,,,,,,,,,,124.13,,,, +122,1YW5A,130,CYS,176.64,60.55,28.82,,,,,,,,,,,,,,,7.931,,,,,,,,,,,,,,,,,,,,,,,,,,122.34,,,, +123,1YW5A,131,SER,175.11,62.58,,,,,,,,,,,,,,,,8.793,,,,,,,,,,,,,,,,,,,,,,,,,,127.62,,,, +124,1YW5A,132,SER,177.58,60.7,63.55,,,,,,,,,,,,,,,9.714,,,,,,,,,,,,,,,,,,,,,,,,,,120.09,,,, +125,1YW5A,133,HIS,174.06,59.34,26.0,,,,,,,,,,,,,,,8.246,,,,,,,,,,,,,,,,,,,,,,,,,,125.7,,,, +126,1YW5A,134,ASP,176.21,54.53,39.1,,,,,,,,,,,,,,,6.388,,,,,,,,,,,,,,,,,,,,,,,,,,116.82,,,, +127,1YW5A,135,ARG,177.97,54.03,29.36,,,,,,,,,,,,,,,7.511,,,,,,,,,,,,,,,,,,,,,,,,,,119.3,,,, +128,1YW5A,136,GLY,174.32,47.24,,,,,,,,,,,,,,,,8.0,,,,,,,,,,,,,,,,,,,,,,,,,,111.16,,,, +129,1YW5A,137,GLY,173.92,44.74,,,,,,,,,,,,,,,,7.708,,,,,,,,,,,,,,,,,,,,,,,,,,102.95,,,, +130,1YW5A,138,ASP,175.5,,42.0,,,,,,,,,,,,,,,6.882,,,,,,,,,,,,,,,,,,,,,,,,,,117.56,,,, +131,1YW5A,139,LEU,178.44,53.75,42.99,,,,,,,,,,,,,,,8.428,,,,,,,,,,,,,,,,,,,,,,,,,,125.89,,,, +132,1YW5A,140,GLY,171.47,44.41,,,,,,,,,,,,,,,,8.153,,,,,,,,,,,,,,,,,,,,,,,,,,108.05,,,, +133,1YW5A,141,PHE,178.28,58.33,40.08,,,,,,,,,,,,,,,8.145,,,,,,,,,,,,,,,,,,,,,,,,,,114.89,,,, +134,1YW5A,142,PHE,172.92,56.14,41.38,,,,,,,,,,,,,,,8.828,,,,,,,,,,,,,,,,,,,,,,,,,,117.96,,,, +135,1YW5A,143,SER,175.54,56.95,66.28,,,,,,,,,,,,,,,8.465,,,,,,,,,,,,,,,,,,,,,,,,,,113.53,,,, +136,1YW5A,144,LYS,177.67,58.9,32.06,,,,,,,,,,,,,,,8.891,,,,,,,,,,,,,,,,,,,,,,,,,,122.49,,,, +137,1YW5A,145,GLY,174.43,45.2,,,,,,,,,,,,,,,,10.292,,,,,,,,,,,,,,,,,,,,,,,,,,113.53,,,, +138,1YW5A,146,GLN,176.45,57.97,31.53,,,,,,,,,,,,,,,7.592,,,,,,,,,,,,,,,,,,,,,,,,,,118.21,,,, +139,1YW5A,147,MET,175.46,52.24,32.97,,,,,,,,,,,,,,,9.04,,,,,,,,,,,,,,,,,,,,,,,,,,117.51,,,, +140,1YW5A,148,GLN,178.67,55.21,28.73,,,,,,,,,,,,,,,8.463,,,,,,,,,,,,,,,,,,,,,,,,,,118.96,,,, +141,1YW5A,150,PRO,179.56,65.78,31.13,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +142,1YW5A,151,PHE,175.98,60.73,40.58,,,,,,,,,,,,,,,7.091,,,,,,,,,,,,,,,,,,,,,,,,,,117.14,,,, +143,1YW5A,152,GLU,177.21,60.35,30.7,,,,,,,,,,,,,,,8.211,,,,,,,,,,,,,,,,,,,,,,,,,,118.67,,,, +144,1YW5A,153,GLU,178.39,58.9,29.34,,,,,,,,,,,,,,,8.443,,,,,,,,,,,,,,,,,,,,,,,,,,116.99,,,, +145,1YW5A,154,ALA,179.95,54.27,19.01,,,,,,,,,,,,,,,6.884,,,,,,,,,,,,,,,,,,,,,,,,,,117.26,,,, +146,1YW5A,155,ALA,177.9,55.55,19.46,,,,,,,,,,,,,,,8.203,,,,,,,,,,,,,,,,,,,,,,,,,,118.67,,,, +147,1YW5A,156,PHE,175.36,60.62,38.26,,,,,,,,,,,,,,,7.967,,,,,,,,,,,,,,,,,,,,,,,,,,109.5,,,, +148,1YW5A,157,ASN,174.56,52.75,39.66,,,,,,,,,,,,,,,7.114,,,,,,,,,,,,,,,,,,,,,,,,,,115.18,,,, +149,1YW5A,158,LEU,176.3,53.71,44.13,,,,,,,,,,,,,,,6.904,,,,,,,,,,,,,,,,,,,,,,,,,,121.13,,,, +150,1YW5A,159,HIS,176.32,55.89,31.25,,,,,,,,,,,,,,,7.872,,,,,,,,,,,,,,,,,,,,,,,,,,118.91,,,, +151,1YW5A,160,VAL,176.85,67.79,30.25,,,,,,,,,,,,,,,9.882,,,,,,,,,,,,,,,,,,,,,,,,,,123.61,,,, +152,1YW5A,161,GLY,174.28,44.64,,,,,,,,,,,,,,,,8.761,,,,,,,,,,,,,,,,,,,,,,,,,,117.26,,,, +153,1YW5A,162,GLU,174.28,56.61,32.08,,,,,,,,,,,,,,,8.457,,,,,,,,,,,,,,,,,,,,,,,,,,125.17,,,, +154,1YW5A,163,VAL,177.18,60.75,33.49,,,,,,,,,,,,,,,8.669,,,,,,,,,,,,,,,,,,,,,,,,,,126.33,,,, +155,1YW5A,164,SER,172.41,59.31,65.35,,,,,,,,,,,,,,,9.458,,,,,,,,,,,,,,,,,,,,,,,,,,124.85,,,, +156,1YW5A,165,ASN,175.46,52.2,39.16,,,,,,,,,,,,,,,7.719,,,,,,,,,,,,,,,,,,,,,,,,,,112.95,,,, +157,1YW5A,166,ILE,176.37,63.52,37.59,,,,,,,,,,,,,,,8.472,,,,,,,,,,,,,,,,,,,,,,,,,,119.61,,,, +158,1YW5A,167,ILE,174.24,57.98,40.49,,,,,,,,,,,,,,,9.092,,,,,,,,,,,,,,,,,,,,,,,,,,127.56,,,, +159,1YW5A,168,GLU,175.54,55.1,32.48,,,,,,,,,,,,,,,8.654,,,,,,,,,,,,,,,,,,,,,,,,,,126.29,,,, +160,1YW5A,169,THR,175.45,60.6,72.31,,,,,,,,,,,,,,,9.152,,,,,,,,,,,,,,,,,,,,,,,,,,115.1,,,, +161,1YW5A,170,ASN,176.9,55.1,37.64,,,,,,,,,,,,,,,9.032,,,,,,,,,,,,,,,,,,,,,,,,,,116.04,,,, +162,1YW5A,171,SER,174.78,61.53,63.57,,,,,,,,,,,,,,,9.137,,,,,,,,,,,,,,,,,,,,,,,,,,115.29,,,, +163,1YW5A,172,GLY,169.69,44.82,,,,,,,,,,,,,,,,7.523,,,,,,,,,,,,,,,,,,,,,,,,,,111.79,,,, +164,1YW5A,173,VAL,174.49,59.25,33.13,,,,,,,,,,,,,,,7.746,,,,,,,,,,,,,,,,,,,,,,,,,,112.41,,,, +165,1YW5A,174,HIS,177.22,53.76,33.55,,,,,,,,,,,,,,,9.409,,,,,,,,,,,,,,,,,,,,,,,,,,117.89,,,, +166,1YW5A,175,ILE,174.18,62.03,41.9,,,,,,,,,,,,,,,8.051,,,,,,,,,,,,,,,,,,,,,,,,,,113.55,,,, +167,1YW5A,176,LEU,175.0,54.64,46.16,,,,,,,,,,,,,,,8.818,,,,,,,,,,,,,,,,,,,,,,,,,,123.97,,,, +168,1YW5A,177,GLN,175.55,54.16,32.13,,,,,,,,,,,,,,,8.888,,,,,,,,,,,,,,,,,,,,,,,,,,117.83,,,, +169,1YW5A,178,ARG,176.32,57.1,29.51,,,,,,,,,,,,,,,7.944,,,,,,,,,,,,,,,,,,,,,,,,,,126.31,,,, +170,1YW5A,179,THR,174.94,61.15,69.57,,,,,,,,,,,,,,,8.854,,,,,,,,,,,,,,,,,,,,,,,,,,120.06,,,, +171,1YW5A,180,GLY,177.03,47.62,,,,,,,,,,,,,,,,7.689,,,,,,,,,,,,,,,,,,,,,,,,,,117.77,,,, diff --git a/train_model/test_targets/1Z7XX.csv b/train_model/test_targets/1Z7XX.csv index e35fac7..1014ce5 100644 --- a/train_model/test_targets/1Z7XX.csv +++ b/train_model/test_targets/1Z7XX.csv @@ -1,127 +1,128 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1Z7XX,GLU,2,8.59,4.36,,,,125.45 -1Z7XX,SER,3,8.62,4.58,,,,123.65 -1Z7XX,ARG,4,9.27,4.13,,,,121.95 -1Z7XX,ALA,5,8.87,4.39,,,,122.05 -1Z7XX,LYS,6,7.96,4.08,,,,120.45 -1Z7XX,LYS,7,8.82,4.05,,,,123.85 -1Z7XX,PHE,8,8.1,4.55,,,,119.35 -1Z7XX,GLN,9,7.65,3.78,,,,118.75 -1Z7XX,ARG,10,8.62,4.07,,,,121.05 -1Z7XX,GLN,11,8.52,3.84,,,,111.25 -1Z7XX,HIS,12,7.79,4.98,,,,105.55 -1Z7XX,MET,13,8.11,5.46,,,,116.55 -1Z7XX,ASP,14,8.8,5.07,,,,122.65 -1Z7XX,SER,15,8.99,4.14,,,,119.45 -1Z7XX,ASP,16,8.26,4.63,,,,117.75 -1Z7XX,SER,17,7.21,4.37,,,,115.35 -1Z7XX,SER,18,8.33,4.28,,,, -1Z7XX,PRO,19,,3.91,,,, -1Z7XX,SER,20,7.86,4.46,,,,114.05 -1Z7XX,SER,21,8.23,4.23,,,,117.95 -1Z7XX,SER,22,8.38,4.6,,,,117.75 -1Z7XX,SER,23,8.58,4.58,,,,116.95 -1Z7XX,THR,24,8.1,4.47,,,,111.05 -1Z7XX,TYR,25,7.78,4.04,,,,122.45 -1Z7XX,CYS,26,7.78,3.78,,,,114.95 -1Z7XX,ASN,27,8.1,4.39,,,,119.55 -1Z7XX,GLN,28,7.6,4.12,,,,115.95 -1Z7XX,MET,29,8.62,4.12,,,,119.05 -1Z7XX,MET,30,8.66,4.33,,,,116.15 -1Z7XX,ARG,31,6.49,4.49,,,,115.95 -1Z7XX,ARG,32,8.57,4.1,,,,121.25 -1Z7XX,ARG,33,7.86,4.44,,,,113.45 -1Z7XX,ASN,34,7.85,4.9,,,,113.05 -1Z7XX,MET,35,8.23,4.75,,,,114.75 -1Z7XX,THR,36,7.76,5.33,,,,107.35 -1Z7XX,GLN,37,7.52,4.55,,,,120.85 -1Z7XX,GLY,38,8.12,,,,,117.15 -1Z7XX,ARG,39,7.22,3.83,,,,115.35 -1Z7XX,CYS,40,8.89,4.81,,,,117.95 -1Z7XX,LYS,41,8.02,4.48,,,, -1Z7XX,PRO,42,,4.39,,,, -1Z7XX,VAL,43,7.16,5.24,,,,112.85 -1Z7XX,ASN,44,8.61,4.84,,,,120.65 -1Z7XX,THR,45,7.45,5.09,,,,121.55 -1Z7XX,PHE,46,9.24,4.94,,,,125.05 -1Z7XX,VAL,47,9.25,4.21,,,,119.75 -1Z7XX,HIS,48,8.97,5.32,,,,129.15 -1Z7XX,GLU,49,6.68,5.24,,,, -1Z7XX,PRO,50,,4.39,,,, -1Z7XX,LEU,51,8.77,4.06,,,,125.65 -1Z7XX,VAL,52,8.59,4.06,,,,115.25 -1Z7XX,ASP,53,6.95,4.42,,,,119.75 -1Z7XX,VAL,54,7.51,3.63,,,,120.15 -1Z7XX,GLN,55,8.92,3.63,,,,117.65 -1Z7XX,ASN,56,8.03,4.73,,,,115.55 -1Z7XX,VAL,57,7.66,3.18,,,,122.85 -1Z7XX,CYS,58,6.74,3.28,,,,111.85 -1Z7XX,PHE,59,7.22,4.61,,,,115.05 -1Z7XX,GLN,60,7.74,4.67,,,,123.65 -1Z7XX,GLU,61,7.53,4.28,,,,121.85 -1Z7XX,LYS,62,8.62,4.25,,,,129.95 -1Z7XX,VAL,63,8.36,4.58,,,,121.45 -1Z7XX,THR,64,8.13,4.15,,,,117.15 -1Z7XX,CYS,65,8.9,4.4,,,,124.65 -1Z7XX,LYS,66,11.2,4.04,,,,128.05 -1Z7XX,ASN,67,8.85,4.73,,,,116.15 -1Z7XX,GLY,68,7.92,,,,,107.15 -1Z7XX,GLN,69,7.89,4.45,,,,118.55 -1Z7XX,GLY,70,8.37,,,,,107.65 -1Z7XX,ASN,71,8.92,5.0,,,,119.25 -1Z7XX,CYS,72,7.94,5.57,,,,118.75 -1Z7XX,TYR,73,8.62,5.09,,,,117.95 -1Z7XX,LYS,74,9.49,5.28,,,,123.25 -1Z7XX,SER,75,9.4,4.68,,,,121.85 -1Z7XX,ASN,76,9.27,4.68,,,,125.45 -1Z7XX,SER,77,8.72,4.73,,,,112.85 -1Z7XX,SER,78,8.51,3.27,,,,118.95 -1Z7XX,MET,79,8.36,4.55,,,,124.05 -1Z7XX,HIS,80,10.09,4.67,,,,120.15 -1Z7XX,ILE,81,9.05,5.43,,,,118.75 -1Z7XX,THR,82,9.32,4.61,,,,118.15 -1Z7XX,ASP,83,8.37,5.1,,,,126.65 -1Z7XX,CYS,84,8.94,5.98,,,,121.25 -1Z7XX,ARG,85,8.37,5.31,,,,122.45 -1Z7XX,LEU,86,8.79,3.9,,,,130.15 -1Z7XX,THR,87,8.89,4.28,,,,120.15 -1Z7XX,ASN,88,8.89,4.46,,,,121.85 -1Z7XX,GLY,89,8.62,,,,,110.05 -1Z7XX,SER,90,7.53,4.32,,,,116.35 -1Z7XX,ARG,91,8.11,4.5,,,,124.45 -1Z7XX,TYR,92,9.03,3.83,,,, -1Z7XX,PRO,93,,3.18,,,, -1Z7XX,ASN,94,8.88,4.81,,,,128.75 -1Z7XX,CYS,95,7.73,4.27,,,,119.95 -1Z7XX,ALA,96,7.94,4.74,,,,129.75 -1Z7XX,TYR,97,9.6,4.95,,,,118.55 -1Z7XX,ARG,98,9.32,4.72,,,,123.45 -1Z7XX,THR,99,9.14,5.2,,,,124.45 -1Z7XX,SER,100,8.91,5.27,,,, -1Z7XX,PRO,101,,5.47,,,, -1Z7XX,LYS,102,9.28,4.75,,,,120.95 -1Z7XX,GLU,103,8.3,5.36,,,,119.75 -1Z7XX,ARG,104,8.99,4.94,,,,123.05 -1Z7XX,HIS,105,9.34,4.5,,,,119.55 -1Z7XX,ILE,106,8.58,4.92,,,,115.35 -1Z7XX,ILE,107,8.27,5.45,,,,120.45 -1Z7XX,VAL,108,8.66,4.83,,,,117.15 -1Z7XX,ALA,109,8.54,5.62,,,,122.05 -1Z7XX,CYS,110,8.31,5.43,,,,118.15 -1Z7XX,GLU,111,8.51,4.59,,,,120.15 -1Z7XX,GLY,112,8.83,,,,,109.75 -1Z7XX,SER,113,7.81,4.6,,,, -1Z7XX,PRO,114,,4.76,,,, -1Z7XX,TYR,115,8.67,4.26,,,,126.05 -1Z7XX,VAL,116,7.33,4.97,,,, -1Z7XX,PRO,117,,4.55,,,, -1Z7XX,VAL,118,8.96,4.54,,,,110.05 -1Z7XX,HIS,119,7.56,5.51,,,,119.75 -1Z7XX,PHE,120,9.77,4.28,,,,130.35 -1Z7XX,ASP,121,8.62,4.84,,,,130.95 -1Z7XX,ALA,122,7.42,4.48,,,,116.05 -1Z7XX,SER,123,8.32,5.18,,,,112.25 -1Z7XX,VAL,124,8.67,4.41,,,,118.75 -1Z7XX,GLU,125,8.9,4.52,,,,125.45 -1Z7XX,ASP,126,8.52,4.62,,,,121.45 -1Z7XX,SER,127,7.94,4.21,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1Z7XX,2,LYS,,,,,,,,,,,,,,,,,,8.76,4.37,,1.83,1.79,,,,,,,,,,,,,,,,,,,,,,,,,, +1,1Z7XX,3,GLU,,,,,,,,,,,,,,,,,,8.59,4.36,,2.15,1.93,,,,,,,,,,,,,,,,2.5,,,,,,125.5,,,, +2,1Z7XX,4,SER,,,,,,,,,,,,,,,,,,8.62,4.58,,4.21,4.1,,,,,,,,,,,,,,,,,,,,,,123.7,,,, +3,1Z7XX,5,ARG,,,,,,,,,,,,,,,,,,9.27,4.13,,2.07,1.96,,3.29,,,,7.62,,,,,,,,,,1.84,1.66,,,,,122.0,,84.3,, +4,1Z7XX,6,ALA,,,,,,,,,,,,,,,,,,8.87,4.39,1.48,,,,,,,,,,,,,,,,,,,,,,,,122.1,,,, +5,1Z7XX,7,LYS,,,,,,,,,,,,,,,,,,7.96,4.08,,2.04,1.77,,1.66,,,,,,3.08,3.02,,,,,,,1.53,,,,,,120.5,,,, +6,1Z7XX,8,LYS,,,,,,,,,,,,,,,,,,8.82,4.05,,2.06,,,1.77,,,,,,,,,,,,,,1.47,,,,,,123.9,,,, +7,1Z7XX,9,PHE,,,,,,,,,,,,,,,,,,8.1,4.55,,3.39,2.99,7.05,7.05,,,,,6.98,6.98,,,,,,,,,,,6.85,,,119.4,,,, +8,1Z7XX,10,GLN,,,,,,,,,,,,,,,,,,7.65,3.78,,2.4,2.33,,,,,,,,,,7.39,7.19,,,,,2.86,2.39,,,,,118.8,,,,111.3 +9,1Z7XX,11,ARG,,,,,,,,,,,,,,,,,,8.62,4.07,,2.05,1.9,,3.37,,,3.11,9.77,,,,,,,,,,1.56,,,,,,121.1,,83.1,, +10,1Z7XX,12,GLN,,,,,,,,,,,,,,,,,,8.52,3.84,,1.28,1.14,,,,,,,,,,,,,,,,2.71,,,,,,111.3,,,, +11,1Z7XX,13,HIS,,,,,,,,,,,,,,,,,,7.79,4.98,,2.55,1.81,12.85,6.79,,,,,8.52,,,,,,,,,,,,,,,105.6,,,, +12,1Z7XX,14,MET,,,,,,,,,,,,,,,,,,8.11,5.46,,2.81,2.27,,,,,,2.11,,,,,,,,,,2.98,2.37,,,,,116.6,,,, +13,1Z7XX,15,ASP,,,,,,,,,,,,,,,,,,8.8,5.07,,2.41,2.41,,,,,,,,,,,,,,,,,,,,,,122.7,,,, +14,1Z7XX,16,SER,,,,,,,,,,,,,,,,,,8.99,4.14,,3.87,3.66,,,,,,,,,,,,,,,,,,,,,,119.5,,,, +15,1Z7XX,17,ASP,,,,,,,,,,,,,,,,,,8.26,4.63,,2.77,2.56,,,,,,,,,,,,,,,,,,,,,,117.8,,,, +16,1Z7XX,18,SER,,,,,,,,,,,,,,,,,,7.21,4.37,,3.62,3.53,,,,,,,,,,,,,,,,,,,,,,115.4,,,, +17,1Z7XX,19,SER,,,,,,,,,,,,,,,,,,8.33,4.28,,3.65,3.61,,,,,,,,,,,,,,,,,,,,,,116.4,,,, +18,1Z7XX,20,PRO,,,,,,,,,,,,,,,,,,,3.91,,1.74,,,3.13,,,2.95,,,,,,,,,,,1.55,,,,,,,,,, +19,1Z7XX,21,SER,,,,,,,,,,,,,,,,,,7.86,4.46,,3.8,3.72,,,,,,,,,,,,,,,,,,,,,,114.1,,,, +20,1Z7XX,22,SER,,,,,,,,,,,,,,,,,,8.23,4.23,,3.8,3.71,,,,,,,,,,,,,,,,,,,,,,118.0,,,, +21,1Z7XX,23,SER,,,,,,,,,,,,,,,,,,8.38,4.6,,4.13,3.96,,,,,,,,,,,,,,,,,,,,,,117.8,,,, +22,1Z7XX,24,SER,,,,,,,,,,,,,,,,,,8.58,4.58,,4.21,4.12,,,,,,,,,,,,,,,,,,,,,,117.0,,,, +23,1Z7XX,25,THR,,,,,,,,,,,,,,,,,,8.1,4.47,4.66,,,,,,,,,,,,,,,,,,1.29,,,,,,111.1,,,, +24,1Z7XX,26,TYR,,,,,,,,,,,,,,,,,,7.78,4.04,,3.33,2.84,7.03,7.03,,,,,6.44,6.44,,,,,,,,,,,,,,122.5,,,, +25,1Z7XX,27,CYS,,,,,,,,,,,,,,,,,,7.78,3.78,,3.12,2.13,,,,,,,,,,,,,,,,,,,,,,115.0,,,, +26,1Z7XX,28,ASN,,,,,,,,,,,,,,,,,,8.1,4.39,,2.98,2.95,,,7.6,7.11,,,,,,,,,,,,,,,,,,119.6,109.1,,, +27,1Z7XX,29,GLN,,,,,,,,,,,,,,,,,,7.6,4.12,,2.03,1.92,,,,,,,,,,7.3,6.85,,,,,2.46,2.24,,,,,116.0,,,,111.5 +28,1Z7XX,30,MET,,,,,,,,,,,,,,,,,,8.62,4.12,,0.93,0.86,,,,,,1.44,,,,,,,,,,1.39,0.95,,,,,119.1,,,, +29,1Z7XX,31,MET,,,,,,,,,,,,,,,,,,8.66,4.33,,1.71,1.42,,,,,,2.17,,,,,,,,,,2.34,0.53,,,,,116.2,,,, +30,1Z7XX,32,ARG,,,,,,,,,,,,,,,,,,6.49,4.49,,1.91,1.71,,3.3,,,3.24,7.36,,,,,,,,,,1.62,1.42,,,,,116.0,,85.0,, +31,1Z7XX,33,ARG,,,,,,,,,,,,,,,,,,8.57,4.1,,1.92,,,3.18,,,3.11,7.24,,,,,,,,,,,,,,,,121.3,,84.2,, +32,1Z7XX,34,ARG,,,,,,,,,,,,,,,,,,7.86,4.44,,2.4,2.19,,3.46,,,3.1,7.55,,,,,,,,,,1.89,1.68,,,,,113.5,,83.9,, +33,1Z7XX,35,ASN,,,,,,,,,,,,,,,,,,7.85,4.9,,3.19,2.82,,,7.37,6.77,,,,,,,,,,,,,,,,,,113.1,110.1,,, +34,1Z7XX,36,MET,,,,,,,,,,,,,,,,,,8.23,4.75,,2.21,2.02,,,,,,1.26,,,,,,,,,,2.61,2.39,,,,,114.8,,,, +35,1Z7XX,37,THR,,,,,,,,,,,,,,,,,,7.76,5.33,4.83,,,,,,,,,,,,,,,,,,1.19,,,,,,107.4,,,, +36,1Z7XX,38,GLN,,,,,,,,,,,,,,,,,,7.52,4.55,,2.05,,,,,,,,,,,7.68,6.88,,,,,2.37,,,,,,120.9,,,,112.7 +37,1Z7XX,39,GLY,,,,,,,,,,,,,,,,,,8.12,3.555,,,,,,,,,,,,,,,,,,,,,,,,,117.2,,,, +38,1Z7XX,40,ARG,,,,,,,,,,,,,,,,,,7.22,3.83,,1.73,1.56,,3.06,,,3.01,7.23,,,,,,,,,,1.36,1.21,,,,,115.4,,84.1,, +39,1Z7XX,41,CYS,,,,,,,,,,,,,,,,,,8.89,4.81,,2.75,2.72,,,,,,,,,,,,,,,,,,,,,,118.0,,,, +40,1Z7XX,42,LYS,,,,,,,,,,,,,,,,,,8.02,4.48,,2.1,1.71,,1.63,,,,,,3.22,2.95,,,,,,,1.39,,,,,,129.6,,,, +41,1Z7XX,43,PRO,,,,,,,,,,,,,,,,,,,4.39,,2.41,2.14,,4.09,,,3.92,,,,,,,,,,,2.26,,,,,,,,,, +42,1Z7XX,44,VAL,,,,,,,,,,,,,,,,,,7.16,5.24,2.12,,,,,,,,,,,,,,,0.98,,,0.96,,,,,,112.9,,,, +43,1Z7XX,45,ASN,,,,,,,,,,,,,,,,,,8.61,4.84,,2.86,,,,,,,,,,,,,,,,,,,,,,,120.7,,,, +44,1Z7XX,46,THR,,,,,,,,,,,,,,,,,,7.45,5.09,2.08,,,,,,,,,,,,,,,,,,0.72,,,,,,121.6,,,, +45,1Z7XX,47,PHE,,,,,,,,,,,,,,,,,,9.24,4.94,,2.75,2.61,6.86,6.86,,,,,6.93,6.93,,,,,,,,,,,6.53,,,125.1,,,, +46,1Z7XX,48,VAL,,,,,,,,,,,,,,,,,,9.25,4.21,2.48,,,,,,,,,,,,,,,1.02,,,0.89,,,,,,119.8,,,, +47,1Z7XX,49,HIS,,,,,,,,,,,,,,,,,,8.97,5.32,,3.16,3.05,,6.52,,,,,8.02,,,,,,,,,,,,,,,129.2,,,, +48,1Z7XX,50,GLU,,,,,,,,,,,,,,,,,,6.68,5.24,,2.36,1.21,,,,,,,,,,,,,,,,2.68,2.12,,,,,116.6,,,, +49,1Z7XX,51,PRO,,,,,,,,,,,,,,,,,,,4.39,,2.52,2.11,,4.07,,,3.88,,,,,,,,,,,2.36,,,,,,,,,, +50,1Z7XX,52,LEU,,,,,,,,,,,,,,,,,,8.77,4.06,,1.83,1.78,1.13,0.96,,,,,,,,,,1.42,,,,,,,,,,125.7,,,, +51,1Z7XX,53,VAL,,,,,,,,,,,,,,,,,,8.59,4.06,2.08,,,,,,,,,,,,,,,1.06,,,1.0,,,,,,115.3,,,, +52,1Z7XX,54,ASP,,,,,,,,,,,,,,,,,,6.95,4.42,,2.87,2.57,,,,,,,,,,,,,,,,,,,,,,119.8,,,, +53,1Z7XX,55,VAL,,,,,,,,,,,,,,,,,,7.51,3.63,2.25,,,,,,,,,,,,,,,1.11,,,1.01,,,,,,120.2,,,, +54,1Z7XX,56,GLN,,,,,,,,,,,,,,,,,,8.92,3.63,,2.37,2.12,,,,,,,,,,7.92,6.8,,,,,2.62,2.02,,,,,117.7,,,,110.9 +55,1Z7XX,57,ASN,,,,,,,,,,,,,,,,,,8.03,4.73,,2.92,2.87,,,7.78,6.89,,,,,,,,,,,,,,,,,,115.6,110.9,,, +56,1Z7XX,58,VAL,,,,,,,,,,,,,,,,,,7.66,3.18,2.14,,,,,,,,,,,,,,,1.12,,,0.73,,,,,,122.9,,,, +57,1Z7XX,59,CYS,,,,,,,,,,,,,,,,,,6.74,3.28,,2.18,1.88,,,,,,,,,,,,,,,,,,,,,,111.9,,,, +58,1Z7XX,60,PHE,,,,,,,,,,,,,,,,,,7.22,4.61,,3.59,2.71,7.22,7.22,,,,,7.38,7.38,,,,,,,,,,,7.46,,,115.1,,,, +59,1Z7XX,61,GLN,,,,,,,,,,,,,,,,,,7.74,4.67,,2.41,2.27,,,,,,,,,,7.26,7.09,,,,,2.89,2.74,,,,,123.7,,,,110.9 +60,1Z7XX,62,GLU,,,,,,,,,,,,,,,,,,7.53,4.28,,2.21,2.09,,,,,,,,,,,,,,,,2.31,2.31,,,,,121.9,,,, +61,1Z7XX,63,LYS,,,,,,,,,,,,,,,,,,8.62,4.25,,1.75,1.68,,,,,,,,3.0,2.96,,,,,,,1.21,,,,,,130.0,,,, +62,1Z7XX,64,VAL,,,,,,,,,,,,,,,,,,8.36,4.58,2.13,,,,,,,,,,,,,,,0.74,,,0.42,,,,,,121.5,,,, +63,1Z7XX,65,THR,,,,,,,,,,,,,,,,,,8.13,4.15,3.88,,,,,,,,,,,,,,,,,,1.31,,,,,,117.2,,,, +64,1Z7XX,66,CYS,,,,,,,,,,,,,,,,,,8.9,4.4,,3.19,2.66,,,,,,,,,,,,,,,,,,,,,,124.7,,,, +65,1Z7XX,67,LYS,,,,,,,,,,,,,,,,,,11.2,4.04,,1.86,1.76,,1.64,,,,,,,,,,,,,,1.46,1.32,,,,,128.1,,,, +66,1Z7XX,68,ASN,,,,,,,,,,,,,,,,,,8.85,4.73,,3.01,2.78,,,7.47,6.68,,,,,,,,,,,,,,,,,,116.2,110.5,,, +67,1Z7XX,69,GLY,,,,,,,,,,,,,,,,,,7.92,3.82,,,,,,,,,,,,,,,,,,,,,,,,,107.2,,,, +68,1Z7XX,70,GLN,,,,,,,,,,,,,,,,,,7.89,4.45,,2.09,1.89,,,,,,,,,,7.68,6.89,,,,,2.66,2.23,,,,,118.6,,,,112.5 +69,1Z7XX,71,GLY,,,,,,,,,,,,,,,,,,8.37,3.9850000000000003,,,,,,,,,,,,,,,,,,,,,,,,,107.7,,,, +70,1Z7XX,72,ASN,,,,,,,,,,,,,,,,,,8.92,5.0,,3.28,2.65,,,7.79,7.08,,,,,,,,,,,,,,,,,,119.3,114.4,,, +71,1Z7XX,73,CYS,,,,,,,,,,,,,,,,,,7.94,5.57,,2.59,2.57,,,,,,,,,,,,,,,,,,,,,,118.8,,,, +72,1Z7XX,74,TYR,,,,,,,,,,,,,,,,,,8.62,5.09,,2.87,2.07,6.64,6.64,,,,,6.73,6.73,,,,,,,,,,,,,,118.0,,,, +73,1Z7XX,75,LYS,,,,,,,,,,,,,,,,,,9.49,5.28,,1.66,1.53,,,,,,,,,,,,,,,,1.38,1.12,,,,,123.3,,,, +74,1Z7XX,76,SER,,,,,,,,,,,,,,,,,,9.4,4.68,,4.05,4.05,,,,,,,,,,,,5.58,,,,,,,,,,121.9,,,, +75,1Z7XX,77,ASN,,,,,,,,,,,,,,,,,,9.27,4.68,,2.97,2.85,,,7.86,7.2,,,,,,,,,,,,,,,,,,125.5,111.1,,, +76,1Z7XX,78,SER,,,,,,,,,,,,,,,,,,8.72,4.73,,3.83,3.68,,,,,,,,,,,,,,,,,,,,,,112.9,,,, +77,1Z7XX,79,SER,,,,,,,,,,,,,,,,,,8.51,3.27,,3.36,3.36,,,,,,,,,,,,,,,,,,,,,,119.0,,,, +78,1Z7XX,80,MET,,,,,,,,,,,,,,,,,,8.36,4.55,,1.93,1.77,,,,,,1.97,,,,,,,,,,2.71,2.36,,,,,124.1,,,, +79,1Z7XX,81,HIS,,,,,,,,,,,,,,,,,,10.09,4.67,,3.45,3.43,,7.44,,,,,8.57,,,,,,,,,,,,,,,120.2,,,, +80,1Z7XX,82,ILE,,,,,,,,,,,,,,,,,,9.05,5.43,1.85,,,,,,,,,,,,,,,,1.2,,0.82,,,,,,118.8,,,, +81,1Z7XX,83,THR,,,,,,,,,,,,,,,,,,9.32,4.61,3.94,,,,,,,,,,,,,,,,,,1.14,,,,,,118.2,,,, +82,1Z7XX,84,ASP,,,,,,,,,,,,,,,,,,8.37,5.1,,2.61,2.59,,,,,,,,,,,,,,,,,,,,,,126.7,,,, +83,1Z7XX,85,CYS,,,,,,,,,,,,,,,,,,8.94,5.98,,2.96,2.59,,,,,,,,,,,,,,,,,,,,,,121.3,,,, +84,1Z7XX,86,ARG,,,,,,,,,,,,,,,,,,8.37,5.31,,1.92,1.83,,3.31,,,3.25,7.61,,,,,,,,,,1.74,1.69,,,,,122.5,,84.5,, +85,1Z7XX,87,LEU,,,,,,,,,,,,,,,,,,8.79,3.9,,1.55,,0.68,0.53,,,,,,,,,,1.76,,,,,,,,,,130.2,,,, +86,1Z7XX,88,THR,,,,,,,,,,,,,,,,,,8.89,4.28,4.28,,,,,,,,,,,,,,,,,,1.14,,,,,,120.2,,,, +87,1Z7XX,89,ASN,,,,,,,,,,,,,,,,,,8.89,4.46,,2.82,2.82,,,7.74,7.03,,,,,,,,,,,,,,,,,,121.9,113.1,,, +88,1Z7XX,90,GLY,,,,,,,,,,,,,,,,,,8.62,3.9450000000000003,,,,,,,,,,,,,,,,,,,,,,,,,110.1,,,, +89,1Z7XX,91,SER,,,,,,,,,,,,,,,,,,7.53,4.32,,3.95,3.91,,,,,,,,,,,,,,,,,,,,,,116.4,,,, +90,1Z7XX,92,ARG,,,,,,,,,,,,,,,,,,8.11,4.5,,1.81,1.76,,3.27,,,3.21,7.21,,,,,,,,,,1.63,,,,,,124.5,,84.8,, +91,1Z7XX,93,TYR,,,,,,,,,,,,,,,,,,9.03,3.83,,3.17,2.8,6.97,6.97,,,,,7.03,7.03,,,,,,,,,,,,,,127.8,,,, +92,1Z7XX,94,PRO,,,,,,,,,,,,,,,,,,,3.18,,1.74,,,3.33,,,3.18,,,,,,,,,,,,,,,,,,,,, +93,1Z7XX,95,ASN,,,,,,,,,,,,,,,,,,8.88,4.81,,2.82,2.73,,,7.71,6.96,,,,,,,,,,,,,,,,,,128.8,113.9,,, +94,1Z7XX,96,CYS,,,,,,,,,,,,,,,,,,7.73,4.27,,2.96,2.9,,,,,,,,,,,,,,,,,,,,,,120.0,,,, +95,1Z7XX,97,ALA,,,,,,,,,,,,,,,,,,7.94,4.74,1.25,,,,,,,,,,,,,,,,,,,,,,,,129.8,,,, +96,1Z7XX,98,TYR,,,,,,,,,,,,,,,,,,9.6,4.95,,2.53,2.47,7.01,6.54,,,,,6.94,6.39,,,,,,,,,,,,,,118.6,,,, +97,1Z7XX,99,ARG,,,,,,,,,,,,,,,,,,9.32,4.72,,1.93,1.84,,3.26,,,,7.29,,,,,,,,,,1.74,1.62,,,,,123.5,,84.3,, +98,1Z7XX,100,THR,,,,,,,,,,,,,,,,,,9.14,5.2,4.24,,,,,,,,,,,,,,,,,,1.36,,,,,,124.5,,,, +99,1Z7XX,101,SER,,,,,,,,,,,,,,,,,,8.91,5.27,,3.97,3.84,,,,,,,,,,,,,,,,,,,,,,121.9,,,, +100,1Z7XX,102,PRO,,,,,,,,,,,,,,,,,,,5.47,,2.42,2.2,,3.97,,,3.51,,,,,,,,,,,2.07,1.91,,,,,,,,, +101,1Z7XX,103,LYS,,,,,,,,,,,,,,,,,,9.28,4.75,,1.97,1.93,,1.49,,,,,,,,,,,,,,1.32,,,,,,121.0,,,, +102,1Z7XX,104,GLU,,,,,,,,,,,,,,,,,,8.3,5.36,,1.67,1.63,,,,,,,,,,,,,,,,1.94,1.76,,,,,119.8,,,, +103,1Z7XX,105,ARG,,,,,,,,,,,,,,,,,,8.99,4.94,,2.17,1.45,,,,,,7.26,,,,,,,,,,1.63,,,,,,123.1,,84.4,, +104,1Z7XX,106,HIS,,,,,,,,,,,,,,,,,,9.34,4.5,,3.12,3.04,,7.37,,,,,8.57,,,,,,,,,,,,,,,119.6,,,, +105,1Z7XX,107,ILE,,,,,,,,,,,,,,,,,,8.58,4.92,1.77,,,,,,,,,,,,,,,,1.53,1.47,1.01,,,,,,115.4,,,, +106,1Z7XX,108,ILE,,,,,,,,,,,,,,,,,,8.27,5.45,1.46,,,0.73,,,,,,,,,,,,,1.33,,0.62,,,,,,120.5,,,, +107,1Z7XX,109,VAL,,,,,,,,,,,,,,,,,,8.66,4.83,2.01,,,,,,,,,,,,,,,0.74,,,0.6,,,,,,117.2,,,, +108,1Z7XX,110,ALA,,,,,,,,,,,,,,,,,,8.54,5.62,1.47,,,,,,,,,,,,,,,,,,,,,,,,122.1,,,, +109,1Z7XX,111,CYS,,,,,,,,,,,,,,,,,,8.31,5.43,,2.55,1.02,,,,,,,,,,,,,,,,,,,,,,118.2,,,, +110,1Z7XX,112,GLU,,,,,,,,,,,,,,,,,,8.51,4.59,,1.98,,,,,,,,,,,,,,,,,2.3,2.2,,,,,120.2,,,, +111,1Z7XX,113,GLY,,,,,,,,,,,,,,,,,,8.83,4.21,,,,,,,,,,,,,,,,,,,,,,,,,109.8,,,, +112,1Z7XX,114,SER,,,,,,,,,,,,,,,,,,7.81,4.6,,3.83,3.65,,,,,,,,,,,,,,,,,,,,,,111.5,,,, +113,1Z7XX,115,PRO,,,,,,,,,,,,,,,,,,,4.76,,2.41,1.96,,3.69,,,3.52,,,,,,,,,,,1.95,1.82,,,,,,,,, +114,1Z7XX,116,TYR,,,,,,,,,,,,,,,,,,8.67,4.26,,3.16,2.87,6.98,6.98,,,,,6.65,6.65,,,,,,,,,,,,,,126.1,,,, +115,1Z7XX,117,VAL,,,,,,,,,,,,,,,,,,7.33,4.97,2.16,,,,,,,,,,,,,,,0.83,,,0.77,,,,,,117.6,,,, +116,1Z7XX,118,PRO,,,,,,,,,,,,,,,,,,,4.55,,0.96,0.03,,3.74,,,3.29,,,,,,,,,,,1.55,1.39,,,,,,,,, +117,1Z7XX,119,VAL,,,,,,,,,,,,,,,,,,8.96,4.54,2.17,,,,,,,,,,,,,,,0.82,,,0.6,,,,,,110.1,,,, +118,1Z7XX,120,HIS,,,,,,,,,,,,,,,,,,7.56,5.51,,3.5,3.01,,6.91,,,,,,,,,,,,,,,,,,,,119.8,,,, +119,1Z7XX,121,PHE,,,,,,,,,,,,,,,,,,9.77,4.28,,2.73,1.35,6.61,6.61,,,,,7.0,7.0,,,,,,,,,,,6.99,,,130.4,,,, +120,1Z7XX,122,ASP,,,,,,,,,,,,,,,,,,8.62,4.84,,2.22,2.02,,,,,,,,,,,,,,,,,,,,,,131.0,,,, +121,1Z7XX,123,ALA,,,,,,,,,,,,,,,,,,7.42,4.48,1.32,,,,,,,,,,,,,,,,,,,,,,,,116.1,,,, +122,1Z7XX,124,SER,,,,,,,,,,,,,,,,,,8.32,5.18,,3.84,3.79,,,,,,,,,,,,,,,,,,,,,,112.3,,,, +123,1Z7XX,125,VAL,,,,,,,,,,,,,,,,,,8.67,4.41,2.07,,,,,,,,,,,,,,,0.86,,,0.81,,,,,,118.8,,,, +124,1Z7XX,126,GLU,,,,,,,,,,,,,,,,,,8.9,4.52,,2.19,1.96,,,,,,,,,,,,,,,,2.35,2.35,,,,,125.5,,,, +125,1Z7XX,127,ASP,,,,,,,,,,,,,,,,,,8.52,4.62,,2.75,2.57,,,,,,,,,,,,,,,,,,,,,,121.5,,,, +126,1Z7XX,128,SER,,,,,,,,,,,,,,,,,,7.94,4.21,,3.84,,,,,,,,,,,,,,,,,,,,,,,121.1,,,, diff --git a/train_model/test_targets/1ZDNA.csv b/train_model/test_targets/1ZDNA.csv index d915184..8982a27 100644 --- a/train_model/test_targets/1ZDNA.csv +++ b/train_model/test_targets/1ZDNA.csv @@ -1,152 +1,147 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1ZDNA,GLU,6,8.34,,,56.49,30.12,122.3 -1ZDNA,ASN,7,8.28,,,,,118.36 -1ZDNA,LEU,8,8.17,,,,, -1ZDNA,PRO,9,,,,,, -1ZDNA,PRO,10,,,,65.7,32.16, -1ZDNA,HIS,11,8.46,,,59.1,29.32,113.4 -1ZDNA,ILE,12,7.03,,,61.47,35.98,121.96 -1ZDNA,ILE,13,7.73,,,64.5,36.83,120.99 -1ZDNA,ARG,14,7.77,,,59.54,30.08,116.32 -1ZDNA,LEU,15,7.38,,,58.18,42.31,120.25 -1ZDNA,VAL,16,8.63,,,66.82,31.64,121.07 -1ZDNA,TYR,17,8.94,,,61.99,37.89,119.56 -1ZDNA,LYS,18,8.13,,,59.55,32.15,119.73 -1ZDNA,GLU,19,8.13,,,59.82,29.49,120.03 -1ZDNA,VAL,20,9.26,,,67.48,31.24,118.76 -1ZDNA,THR,21,8.16,,,66.81,68.33,115.81 -1ZDNA,THR,22,7.73,,,65.93,68.64,116.95 -1ZDNA,LEU,23,8.16,,,57.24,42.89,122.37 -1ZDNA,THR,24,7.93,,,64.93,68.64,110.35 -1ZDNA,ALA,25,7.24,,,,,122.38 -1ZDNA,ASP,26,7.8,,,,, -1ZDNA,PRO,27,,,,,, -1ZDNA,PRO,28,,,,61.55,31.36, -1ZDNA,ASP,29,8.29,,,55.89,,119.89 -1ZDNA,GLY,30,8.68,,,45.64,,111.81 -1ZDNA,ILE,31,7.88,,,59.64,40.14,121.13 -1ZDNA,LYS,32,8.44,,,54.6,36.37,124.61 -1ZDNA,VAL,33,8.37,,,,,118.46 -1ZDNA,PHE,34,8.66,,,,, -1ZDNA,PRO,35,,,,62.81,32.44, -1ZDNA,ASN,36,8.97,,,52.05,38.92,121.19 -1ZDNA,GLU,37,9.05,,,58.79,30.27,123.55 -1ZDNA,GLU,38,8.15,,,56.99,30.15,115.83 -1ZDNA,ASP,39,7.54,,,53.65,40.48,117.03 -1ZDNA,LEU,40,8.69,,,56.02,41.95,125.55 -1ZDNA,THR,41,8.0,,,62.52,69.07,103.01 -1ZDNA,ASP,42,7.15,,,52.62,42.17,121.8 -1ZDNA,LEU,43,8.67,,,53.71,44.52,124.58 -1ZDNA,GLN,44,8.14,,,55.28,29.72,123.74 -1ZDNA,VAL,45,8.67,,,59.54,37.21,120.82 -1ZDNA,THR,46,9.39,,,60.27,71.21,116.4 -1ZDNA,ILE,47,9.17,,,59.34,42.34,121.2 -1ZDNA,GLU,48,8.73,,,,,127.47 -1ZDNA,GLY,49,9.56,,,,, -1ZDNA,PRO,50,,,,63.0,32.09, -1ZDNA,GLU,51,8.94,,,57.62,,124.21 -1ZDNA,GLY,52,9.17,,,,,110.41 -1ZDNA,THR,53,7.5,,,,, -1ZDNA,PRO,54,,,,63.66,32.45, -1ZDNA,TYR,55,6.91,,,55.74,38.17,113.59 -1ZDNA,ALA,56,7.28,,,53.59,,122.79 -1ZDNA,GLY,57,8.71,,,45.19,,111.34 -1ZDNA,GLY,58,8.26,,,44.48,,106.71 -1ZDNA,LEU,59,9.29,,,53.99,43.11,126.59 -1ZDNA,PHE,60,8.85,,,57.25,40.26,123.41 -1ZDNA,ARG,61,9.37,,,55.39,31.35,123.35 -1ZDNA,MET,62,9.45,,,54.31,37.25,123.6 -1ZDNA,LYS,63,9.07,,,54.35,36.04,119.72 -1ZDNA,LEU,64,8.96,,,52.68,44.9,122.92 -1ZDNA,LEU,65,9.01,,,52.88,43.66,122.05 -1ZDNA,LEU,66,9.02,,,55.36,,126.5 -1ZDNA,GLY,67,7.9,,,44.12,,108.49 -1ZDNA,LYS,68,8.39,,,58.13,32.16,116.11 -1ZDNA,ASP,69,8.52,,,,,115.74 -1ZDNA,PHE,70,7.7,,,,, -1ZDNA,PRO,71,,,,63.93,32.19, -1ZDNA,ALA,72,8.55,,,,,128.04 -1ZDNA,SER,73,7.84,,,,, -1ZDNA,PRO,74,,,,,, -1ZDNA,PRO,75,,,,61.88,32.45, -1ZDNA,LYS,76,7.92,,,55.54,,117.96 -1ZDNA,GLY,77,8.34,,,44.44,,107.05 -1ZDNA,TYR,78,8.69,,,55.97,41.55,118.88 -1ZDNA,PHE,79,10.05,,,60.46,39.31,122.13 -1ZDNA,LEU,80,9.41,,,55.29,41.47,125.46 -1ZDNA,THR,81,7.48,,,62.95,71.31,118.15 -1ZDNA,LYS,82,8.47,,,57.32,31.91,127.15 -1ZDNA,ILE,83,8.22,,,60.02,41.38,120.57 -1ZDNA,PHE,84,8.33,,,,,127.41 -1ZDNA,HIS,85,9.47,,,,, -1ZDNA,PRO,86,,,,65.36,32.57, -1ZDNA,ASN,87,11.44,,,53.28,41.02,116.42 -1ZDNA,VAL,88,7.37,,,60.66,,118.21 -1ZDNA,GLY,89,9.37,,,44.57,,112.44 -1ZDNA,ALA,90,8.82,,,55.02,18.38,123.47 -1ZDNA,ASN,91,8.7,,,52.32,,114.73 -1ZDNA,GLY,92,8.21,,,45.44,,106.71 -1ZDNA,GLU,93,8.94,,,56.96,29.67,122.94 -1ZDNA,ILE,94,7.83,,,61.12,38.63,124.27 -1ZDNA,CYS,95,7.95,,,61.44,30.0,128.55 -1ZDNA,VAL,96,8.22,,,64.04,31.83,126.57 -1ZDNA,ASN,97,9.19,,,,, -1ZDNA,VAL,98,,,,,, -1ZDNA,LEU,99,,,,,, -1ZDNA,LYS,100,,,,,, -1ZDNA,ARG,101,,,,,, -1ZDNA,ASP,102,,,,54.35,40.49, -1ZDNA,TRP,103,7.58,,,59.0,30.09,119.08 -1ZDNA,THR,104,5.87,,,59.33,71.39,117.35 -1ZDNA,ALA,105,8.1,,,53.35,18.56,119.68 -1ZDNA,GLU,106,7.75,,,56.76,29.42,114.41 -1ZDNA,LEU,107,7.0,,,55.13,,120.51 -1ZDNA,GLY,108,7.47,,,44.93,,103.8 -1ZDNA,ILE,109,10.24,,,64.49,37.47,121.05 -1ZDNA,ARG,110,9.57,,,60.95,30.43,121.41 -1ZDNA,HIS,111,7.85,,,60.52,31.89,115.46 -1ZDNA,VAL,112,7.88,,,66.18,31.3,120.63 -1ZDNA,LEU,113,8.08,,,58.02,40.81,118.19 -1ZDNA,LEU,114,8.17,,,57.92,40.89,118.44 -1ZDNA,THR,115,8.28,,,67.17,67.93,118.46 -1ZDNA,ILE,116,8.13,,,65.89,37.33,122.88 -1ZDNA,LYS,117,8.0,,,61.13,32.35,119.31 -1ZDNA,CYS,118,8.14,,,63.22,26.38,114.77 -1ZDNA,LEU,119,8.12,,,56.61,42.41,121.62 -1ZDNA,LEU,120,7.7,,,58.15,41.13,118.5 -1ZDNA,ILE,121,7.14,,,,,116.63 -1ZDNA,HIS,122,8.56,,,,, -1ZDNA,PRO,123,,,,65.36,32.57, -1ZDNA,ASN,124,,,,,, -1ZDNA,PRO,125,,,,67.34,31.22, -1ZDNA,GLU,126,8.16,,,58.79,30.27,115.82 -1ZDNA,SER,127,8.14,,,56.94,62.14,115.76 -1ZDNA,ALA,128,7.75,,,52.88,19.42,123.2 -1ZDNA,LEU,129,7.96,,,55.98,43.47,123.18 -1ZDNA,ASN,130,7.83,,,51.4,37.63,116.43 -1ZDNA,GLU,131,8.79,,,59.5,29.53,123.74 -1ZDNA,GLU,132,8.33,,,59.2,29.67,120.5 -1ZDNA,ALA,133,7.19,,,54.77,,118.82 -1ZDNA,GLY,134,8.27,,,47.49,,102.32 -1ZDNA,ARG,135,8.12,,,59.22,29.92,119.97 -1ZDNA,LEU,136,8.17,,,57.64,43.08,117.88 -1ZDNA,LEU,137,7.83,,,59.03,41.73,117.99 -1ZDNA,LEU,138,6.89,,,56.37,43.27,112.86 -1ZDNA,GLU,139,8.51,,,57.98,31.49,117.27 -1ZDNA,ASN,140,9.15,,,52.48,37.57,118.03 -1ZDNA,TYR,141,9.14,,,63.32,38.55,126.46 -1ZDNA,GLU,142,8.72,,,59.6,28.95,115.2 -1ZDNA,GLU,143,7.61,,,58.3,29.56,120.68 -1ZDNA,TYR,144,7.79,,,61.18,36.46,120.92 -1ZDNA,ALA,145,8.66,,,54.84,17.29,121.05 -1ZDNA,ALA,146,7.83,,,55.03,18.01,119.18 -1ZDNA,ARG,147,7.83,,,58.22,28.99,119.19 -1ZDNA,ALA,148,8.44,,,54.82,17.61,120.07 -1ZDNA,ARG,149,8.52,,,58.97,30.46,120.53 -1ZDNA,LEU,150,7.85,,,57.83,41.64,120.93 -1ZDNA,LEU,151,7.66,,,57.24,41.17,115.76 -1ZDNA,THR,152,7.9,,,66.94,68.53,120.48 -1ZDNA,GLU,153,8.3,,,58.26,29.44,123.84 -1ZDNA,ILE,154,7.89,,,63.14,39.25,118.48 -1ZDNA,HIS,155,8.21,,,,,117.84 -1ZDNA,GLY,156,8.23,,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1ZDNA,2,ASN,,53.272,38.974,,,,,,,,,,,,,,,8.555,,,,,,,,,,,,,,,,,,,,,,,,,,119.051,,,, +1,1ZDNA,3,SER,,58.508,63.77,,,,,,,,,,,,,,,8.519,,,,,,,,,,,,,,,,,,,,,,,,,,116.869,,,, +2,1ZDNA,4,ASN,,53.675,38.725,,,,,,,,,,,,,,,8.564,,,,,,,,,,,,,,,,,,,,,,,,,,120.872,,,, +3,1ZDNA,5,VAL,,62.914,32.553,,,,,,,,,,,,,,,8.055,,,,,,,,,,,,,,,,,,,,,,,,,,119.65,,,, +4,1ZDNA,6,GLU,,56.596,30.225,,,,,,,,,,,,,,,8.342,,,,,,,,,,,,,,,,,,,,,,,,,,122.698,,,, +5,1ZDNA,7,ASN,,53.276,38.947,,,,,,,,,,,,,,,8.28,,,,,,,,,,,,,,,,,,,,,,,,,,118.755,,,, +6,1ZDNA,8,LEU,,,,,,,,,,,,,,,,,,8.17,,,,,,,,,,,,,,,,,,,,,,,,,,121.856,,,, +7,1ZDNA,10,PRO,,65.805,32.262,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +8,1ZDNA,11,HIS,,59.204,29.421,,,,,,,,,,,,,,,8.459,,,,,,,,,,,,,,,,,,,,,,,,,,113.796,,,, +9,1ZDNA,12,ILE,,61.574,36.09,,,,,,,,,,,,,,,7.027,,,,,,,,,,,,,,,,,,,,,,,,,,122.358,,,, +10,1ZDNA,13,ILE,,64.603,36.933,,,,,,,,,,,,,,,7.727,,,,,,,,,,,,,,,,,,,,,,,,,,121.387,,,, +11,1ZDNA,14,ARG,,59.642,30.185,,,,,,,,,,,,,,,7.773,,,,,,,,,,,,,,,,,,,,,,,,,,116.718,,,, +12,1ZDNA,15,LEU,,58.284,42.417,,,,,,,,,,,,,,,7.38,,,,,,,,,,,,,,,,,,,,,,,,,,120.649,,,, +13,1ZDNA,16,VAL,,66.93,31.747,,,,,,,,,,,,,,,8.629,,,,,,,,,,,,,,,,,,,,,,,,,,121.469,,,, +14,1ZDNA,17,TYR,,62.091,37.994,,,,,,,,,,,,,,,8.938,,,,,,,,,,,,,,,,,,,,,,,,,,119.955,,,, +15,1ZDNA,18,LYS,,59.658,32.256,,,,,,,,,,,,,,,8.133,,,,,,,,,,,,,,,,,,,,,,,,,,120.129,,,, +16,1ZDNA,19,GLU,,59.926,29.599,,,,,,,,,,,,,,,8.134,,,,,,,,,,,,,,,,,,,,,,,,,,120.426,,,, +17,1ZDNA,20,VAL,,67.585,31.349,,,,,,,,,,,,,,,9.258,,,,,,,,,,,,,,,,,,,,,,,,,,119.164,,,, +18,1ZDNA,21,THR,,66.913,68.44,,,,,,,,,,,,,,,8.159,,,,,,,,,,,,,,,,,,,,,,,,,,116.211,,,, +19,1ZDNA,22,THR,,66.037,68.746,,,,,,,,,,,,,,,7.728,,,,,,,,,,,,,,,,,,,,,,,,,,117.351,,,, +20,1ZDNA,23,LEU,,57.342,42.997,,,,,,,,,,,,,,,8.159,,,,,,,,,,,,,,,,,,,,,,,,,,122.773,,,, +21,1ZDNA,24,THR,,65.038,68.747,,,,,,,,,,,,,,,7.935,,,,,,,,,,,,,,,,,,,,,,,,,,110.75,,,, +22,1ZDNA,25,ALA,,53.87,19.432,,,,,,,,,,,,,,,7.238,,,,,,,,,,,,,,,,,,,,,,,,,,122.782,,,, +23,1ZDNA,26,ASP,,,,,,,,,,,,,,,,,,7.802,,,,,,,,,,,,,,,,,,,,,,,,,,115.672,,,, +24,1ZDNA,28,PRO,,61.657,31.461,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +25,1ZDNA,29,ASP,,55.999,40.756,,,,,,,,,,,,,,,8.288,,,,,,,,,,,,,,,,,,,,,,,,,,120.285,,,, +26,1ZDNA,30,GLY,,45.747,,,,,,,,,,,,,,,,8.677,,,,,,,,,,,,,,,,,,,,,,,,,,112.211,,,, +27,1ZDNA,31,ILE,,59.747,40.241,,,,,,,,,,,,,,,7.882,,,,,,,,,,,,,,,,,,,,,,,,,,121.526,,,, +28,1ZDNA,32,LYS,,54.706,36.475,,,,,,,,,,,,,,,8.438,,,,,,,,,,,,,,,,,,,,,,,,,,125.009,,,, +29,1ZDNA,33,VAL,,60.562,33.815,,,,,,,,,,,,,,,8.367,,,,,,,,,,,,,,,,,,,,,,,,,,118.863,,,, +30,1ZDNA,34,PHE,,,,,,,,,,,,,,,,,,8.658,,,,,,,,,,,,,,,,,,,,,,,,,,122.976,,,, +31,1ZDNA,35,PRO,,62.914,32.548,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +32,1ZDNA,36,ASN,,52.156,39.03,,,,,,,,,,,,,,,8.968,,,,,,,,,,,,,,,,,,,,,,,,,,121.594,,,, +33,1ZDNA,37,GLU,,58.894,30.377,,,,,,,,,,,,,,,9.048,,,,,,,,,,,,,,,,,,,,,,,,,,123.954,,,, +34,1ZDNA,38,GLU,,57.097,30.252,,,,,,,,,,,,,,,8.151,,,,,,,,,,,,,,,,,,,,,,,,,,116.233,,,, +35,1ZDNA,39,ASP,,53.758,40.581,,,,,,,,,,,,,,,7.544,,,,,,,,,,,,,,,,,,,,,,,,,,117.431,,,, +36,1ZDNA,40,LEU,,56.126,42.056,,,,,,,,,,,,,,,8.691,,,,,,,,,,,,,,,,,,,,,,,,,,125.952,,,, +37,1ZDNA,41,THR,,62.622,69.177,,,,,,,,,,,,,,,8.004,,,,,,,,,,,,,,,,,,,,,,,,,,103.412,,,, +38,1ZDNA,42,ASP,,52.722,42.275,,,,,,,,,,,,,,,7.152,,,,,,,,,,,,,,,,,,,,,,,,,,122.203,,,, +39,1ZDNA,43,LEU,,53.819,44.621,,,,,,,,,,,,,,,8.671,,,,,,,,,,,,,,,,,,,,,,,,,,124.978,,,, +40,1ZDNA,44,GLN,,55.387,29.824,,,,,,,,,,,,,,,8.136,,,,,,,,,,,,,,,,,,,,,,,,,,124.138,,,, +41,1ZDNA,45,VAL,,59.643,37.311,,,,,,,,,,,,,,,8.667,,,,,,,,,,,,,,,,,,,,,,,,,,121.215,,,, +42,1ZDNA,46,THR,,60.372,71.317,,,,,,,,,,,,,,,9.394,,,,,,,,,,,,,,,,,,,,,,,,,,116.8,,,, +43,1ZDNA,47,ILE,,59.441,42.447,,,,,,,,,,,,,,,9.168,,,,,,,,,,,,,,,,,,,,,,,,,,121.597,,,, +44,1ZDNA,48,GLU,,55.607,30.438,,,,,,,,,,,,,,,8.735,,,,,,,,,,,,,,,,,,,,,,,,,,127.866,,,, +45,1ZDNA,49,GLY,,,,,,,,,,,,,,,,,,9.561,,,,,,,,,,,,,,,,,,,,,,,,,,112.447,,,, +46,1ZDNA,50,PRO,,63.109,32.194,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +47,1ZDNA,51,GLU,,57.729,29.764,,,,,,,,,,,,,,,8.938,,,,,,,,,,,,,,,,,,,,,,,,,,124.606,,,, +48,1ZDNA,52,GLY,,45.629,,,,,,,,,,,,,,,,9.167,,,,,,,,,,,,,,,,,,,,,,,,,,110.808,,,, +49,1ZDNA,53,THR,,,,,,,,,,,,,,,,,,7.498,,,,,,,,,,,,,,,,,,,,,,,,,,108.437,,,, +50,1ZDNA,54,PRO,,63.764,32.558,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +51,1ZDNA,55,TYR,,55.845,38.279,,,,,,,,,,,,,,,6.914,,,,,,,,,,,,,,,,,,,,,,,,,,113.993,,,, +52,1ZDNA,56,ALA,,53.7,19.577,,,,,,,,,,,,,,,7.277,,,,,,,,,,,,,,,,,,,,,,,,,,123.188,,,, +53,1ZDNA,57,GLY,,45.294,,,,,,,,,,,,,,,,8.715,,,,,,,,,,,,,,,,,,,,,,,,,,111.735,,,, +54,1ZDNA,58,GLY,,44.587,,,,,,,,,,,,,,,,8.257,,,,,,,,,,,,,,,,,,,,,,,,,,107.109,,,, +55,1ZDNA,59,LEU,,54.098,43.214,,,,,,,,,,,,,,,9.289,,,,,,,,,,,,,,,,,,,,,,,,,,126.986,,,, +56,1ZDNA,60,PHE,,57.359,40.363,,,,,,,,,,,,,,,8.847,,,,,,,,,,,,,,,,,,,,,,,,,,123.809,,,, +57,1ZDNA,61,ARG,,55.492,31.451,,,,,,,,,,,,,,,9.374,,,,,,,,,,,,,,,,,,,,,,,,,,123.746,,,, +58,1ZDNA,62,MET,,54.413,37.355,,,,,,,,,,,,,,,9.451,,,,,,,,,,,,,,,,,,,,,,,,,,124.002,,,, +59,1ZDNA,63,LYS,,54.453,36.145,,,,,,,,,,,,,,,9.075,,,,,,,,,,,,,,,,,,,,,,,,,,120.121,,,, +60,1ZDNA,64,LEU,,52.784,45.005,,,,,,,,,,,,,,,8.964,,,,,,,,,,,,,,,,,,,,,,,,,,123.32,,,, +61,1ZDNA,65,LEU,,52.982,43.761,,,,,,,,,,,,,,,9.011,,,,,,,,,,,,,,,,,,,,,,,,,,122.445,,,, +62,1ZDNA,66,LEU,,55.461,40.975,,,,,,,,,,,,,,,9.023,,,,,,,,,,,,,,,,,,,,,,,,,,126.901,,,, +63,1ZDNA,67,GLY,,44.227,,,,,,,,,,,,,,,,7.899,,,,,,,,,,,,,,,,,,,,,,,,,,108.891,,,, +64,1ZDNA,68,LYS,,58.238,32.265,,,,,,,,,,,,,,,8.39,,,,,,,,,,,,,,,,,,,,,,,,,,116.508,,,, +65,1ZDNA,69,ASP,,52.865,40.553,,,,,,,,,,,,,,,8.524,,,,,,,,,,,,,,,,,,,,,,,,,,116.136,,,, +66,1ZDNA,70,PHE,,,,,,,,,,,,,,,,,,7.702,,,,,,,,,,,,,,,,,,,,,,,,,,124.895,,,, +67,1ZDNA,71,PRO,,64.034,32.299,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +68,1ZDNA,72,ALA,,55.886,18.189,,,,,,,,,,,,,,,8.551,,,,,,,,,,,,,,,,,,,,,,,,,,128.435,,,, +69,1ZDNA,73,SER,,,,,,,,,,,,,,,,,,7.836,,,,,,,,,,,,,,,,,,,,,,,,,,111.632,,,, +70,1ZDNA,75,PRO,,61.99,32.552,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +71,1ZDNA,76,LYS,,55.641,34.429,,,,,,,,,,,,,,,7.917,,,,,,,,,,,,,,,,,,,,,,,,,,118.364,,,, +72,1ZDNA,77,GLY,,44.542,,,,,,,,,,,,,,,,8.335,,,,,,,,,,,,,,,,,,,,,,,,,,107.453,,,, +73,1ZDNA,78,TYR,,56.075,41.652,,,,,,,,,,,,,,,8.685,,,,,,,,,,,,,,,,,,,,,,,,,,119.276,,,, +74,1ZDNA,79,PHE,,60.564,39.42,,,,,,,,,,,,,,,10.054,,,,,,,,,,,,,,,,,,,,,,,,,,122.525,,,, +75,1ZDNA,80,LEU,,55.393,41.58,,,,,,,,,,,,,,,9.411,,,,,,,,,,,,,,,,,,,,,,,,,,125.864,,,, +76,1ZDNA,81,THR,,63.055,71.418,,,,,,,,,,,,,,,7.479,,,,,,,,,,,,,,,,,,,,,,,,,,118.554,,,, +77,1ZDNA,82,LYS,,57.424,32.02,,,,,,,,,,,,,,,8.47,,,,,,,,,,,,,,,,,,,,,,,,,,127.55,,,, +78,1ZDNA,83,ILE,,60.125,41.485,,,,,,,,,,,,,,,8.216,,,,,,,,,,,,,,,,,,,,,,,,,,120.974,,,, +79,1ZDNA,84,PHE,,56.758,40.034,,,,,,,,,,,,,,,8.326,,,,,,,,,,,,,,,,,,,,,,,,,,127.814,,,, +80,1ZDNA,85,HIS,,,,,,,,,,,,,,,,,,9.474,,,,,,,,,,,,,,,,,,,,,,,,,,129.962,,,, +81,1ZDNA,86,PRO,,65.465,32.673,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +82,1ZDNA,87,ASN,,53.381,41.128,,,,,,,,,,,,,,,11.438,,,,,,,,,,,,,,,,,,,,,,,,,,116.818,,,, +83,1ZDNA,88,VAL,,60.767,34.067,,,,,,,,,,,,,,,7.374,,,,,,,,,,,,,,,,,,,,,,,,,,118.605,,,, +84,1ZDNA,89,GLY,,44.676,,,,,,,,,,,,,,,,9.372,,,,,,,,,,,,,,,,,,,,,,,,,,112.843,,,, +85,1ZDNA,90,ALA,,55.122,18.482,,,,,,,,,,,,,,,8.819,,,,,,,,,,,,,,,,,,,,,,,,,,123.865,,,, +86,1ZDNA,91,ASN,,52.427,38.106,,,,,,,,,,,,,,,8.702,,,,,,,,,,,,,,,,,,,,,,,,,,115.131,,,, +87,1ZDNA,92,GLY,,45.544,,,,,,,,,,,,,,,,8.214,,,,,,,,,,,,,,,,,,,,,,,,,,107.109,,,, +88,1ZDNA,93,GLU,,57.07,29.771,,,,,,,,,,,,,,,8.944,,,,,,,,,,,,,,,,,,,,,,,,,,123.339,,,, +89,1ZDNA,94,ILE,,61.23,38.731,,,,,,,,,,,,,,,7.828,,,,,,,,,,,,,,,,,,,,,,,,,,124.667,,,, +90,1ZDNA,95,CYS,,61.55,30.109,,,,,,,,,,,,,,,7.953,,,,,,,,,,,,,,,,,,,,,,,,,,128.95,,,, +91,1ZDNA,96,VAL,,64.141,31.935,,,,,,,,,,,,,,,8.216,,,,,,,,,,,,,,,,,,,,,,,,,,126.966,,,, +92,1ZDNA,97,ASN,,56.643,38.038,,,,,,,,,,,,,,,9.194,,,,,,,,,,,,,,,,,,,,,,,,,,122.796,,,, +93,1ZDNA,102,ASP,,54.452,40.596,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +94,1ZDNA,103,TRP,,59.103,30.198,,,,,,,,,,,,,,,7.581,,,,,,,,,,,,,,,,,,,,,,,,,,119.48,,,, +95,1ZDNA,104,THR,,59.438,71.495,,,,,,,,,,,,,,,5.865,,,,,,,,,,,,,,,,,,,,,,,,,,117.751,,,, +96,1ZDNA,105,ALA,,53.459,18.667,,,,,,,,,,,,,,,8.096,,,,,,,,,,,,,,,,,,,,,,,,,,120.079,,,, +97,1ZDNA,106,GLU,,56.861,29.523,,,,,,,,,,,,,,,7.748,,,,,,,,,,,,,,,,,,,,,,,,,,114.81,,,, +98,1ZDNA,107,LEU,,55.235,40.894,,,,,,,,,,,,,,,7.004,,,,,,,,,,,,,,,,,,,,,,,,,,120.908,,,, +99,1ZDNA,108,GLY,,45.035,,,,,,,,,,,,,,,,7.467,,,,,,,,,,,,,,,,,,,,,,,,,,104.2,,,, +100,1ZDNA,109,ILE,,64.599,37.574,,,,,,,,,,,,,,,10.244,,,,,,,,,,,,,,,,,,,,,,,,,,121.445,,,, +101,1ZDNA,110,ARG,,61.057,30.532,,,,,,,,,,,,,,,9.572,,,,,,,,,,,,,,,,,,,,,,,,,,121.807,,,, +102,1ZDNA,111,HIS,,60.627,31.997,,,,,,,,,,,,,,,7.853,,,,,,,,,,,,,,,,,,,,,,,,,,115.863,,,, +103,1ZDNA,112,VAL,,66.282,31.408,,,,,,,,,,,,,,,7.879,,,,,,,,,,,,,,,,,,,,,,,,,,121.029,,,, +104,1ZDNA,113,LEU,,58.128,40.912,,,,,,,,,,,,,,,8.081,,,,,,,,,,,,,,,,,,,,,,,,,,118.59,,,, +105,1ZDNA,114,LEU,,58.023,40.995,,,,,,,,,,,,,,,8.168,,,,,,,,,,,,,,,,,,,,,,,,,,118.837,,,, +106,1ZDNA,115,THR,,67.275,68.034,,,,,,,,,,,,,,,8.281,,,,,,,,,,,,,,,,,,,,,,,,,,118.863,,,, +107,1ZDNA,116,ILE,,65.992,37.44,,,,,,,,,,,,,,,8.131,,,,,,,,,,,,,,,,,,,,,,,,,,123.284,,,, +108,1ZDNA,117,LYS,,61.231,32.451,,,,,,,,,,,,,,,7.999,,,,,,,,,,,,,,,,,,,,,,,,,,119.706,,,, +109,1ZDNA,118,CYS,,63.329,26.487,,,,,,,,,,,,,,,8.141,,,,,,,,,,,,,,,,,,,,,,,,,,115.167,,,, +110,1ZDNA,119,LEU,,56.714,42.515,,,,,,,,,,,,,,,8.117,,,,,,,,,,,,,,,,,,,,,,,,,,122.022,,,, +111,1ZDNA,120,LEU,,58.253,41.238,,,,,,,,,,,,,,,7.703,,,,,,,,,,,,,,,,,,,,,,,,,,118.902,,,, +112,1ZDNA,121,ILE,,63.79,39.668,,,,,,,,,,,,,,,7.137,,,,,,,,,,,,,,,,,,,,,,,,,,117.032,,,, +113,1ZDNA,122,HIS,,,,,,,,,,,,,,,,,,8.562,,,,,,,,,,,,,,,,,,,,,,,,,,116.776,,,, +114,1ZDNA,125,PRO,,67.45,31.328,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +115,1ZDNA,126,GLU,,58.897,30.377,,,,,,,,,,,,,,,8.162,,,,,,,,,,,,,,,,,,,,,,,,,,116.221,,,, +116,1ZDNA,127,SER,,57.042,62.242,,,,,,,,,,,,,,,8.145,,,,,,,,,,,,,,,,,,,,,,,,,,116.162,,,, +117,1ZDNA,128,ALA,,52.99,19.521,,,,,,,,,,,,,,,7.754,,,,,,,,,,,,,,,,,,,,,,,,,,123.597,,,, +118,1ZDNA,129,LEU,,56.085,43.576,,,,,,,,,,,,,,,7.961,,,,,,,,,,,,,,,,,,,,,,,,,,123.584,,,, +119,1ZDNA,130,ASN,,51.502,37.734,,,,,,,,,,,,,,,7.827,,,,,,,,,,,,,,,,,,,,,,,,,,116.83,,,, +120,1ZDNA,131,GLU,,59.608,29.639,,,,,,,,,,,,,,,8.79,,,,,,,,,,,,,,,,,,,,,,,,,,124.136,,,, +121,1ZDNA,132,GLU,,59.31,29.773,,,,,,,,,,,,,,,8.33,,,,,,,,,,,,,,,,,,,,,,,,,,120.899,,,, +122,1ZDNA,133,ALA,,54.873,16.332,,,,,,,,,,,,,,,7.189,,,,,,,,,,,,,,,,,,,,,,,,,,119.217,,,, +123,1ZDNA,134,GLY,,47.597,,,,,,,,,,,,,,,,8.265,,,,,,,,,,,,,,,,,,,,,,,,,,102.717,,,, +124,1ZDNA,135,ARG,,59.326,30.028,,,,,,,,,,,,,,,8.125,,,,,,,,,,,,,,,,,,,,,,,,,,120.37,,,, +125,1ZDNA,136,LEU,,57.749,43.19,,,,,,,,,,,,,,,8.173,,,,,,,,,,,,,,,,,,,,,,,,,,118.277,,,, +126,1ZDNA,137,LEU,,59.133,41.834,,,,,,,,,,,,,,,7.833,,,,,,,,,,,,,,,,,,,,,,,,,,118.388,,,, +127,1ZDNA,138,LEU,,56.48,43.376,,,,,,,,,,,,,,,6.893,,,,,,,,,,,,,,,,,,,,,,,,,,113.263,,,, +128,1ZDNA,139,GLU,,58.088,31.597,,,,,,,,,,,,,,,8.507,,,,,,,,,,,,,,,,,,,,,,,,,,117.674,,,, +129,1ZDNA,140,ASN,,52.588,37.679,,,,,,,,,,,,,,,9.15,,,,,,,,,,,,,,,,,,,,,,,,,,118.427,,,, +130,1ZDNA,141,TYR,,63.421,38.655,,,,,,,,,,,,,,,9.144,,,,,,,,,,,,,,,,,,,,,,,,,,126.86,,,, +131,1ZDNA,142,GLU,,59.705,29.055,,,,,,,,,,,,,,,8.72,,,,,,,,,,,,,,,,,,,,,,,,,,115.598,,,, +132,1ZDNA,143,GLU,,58.407,29.667,,,,,,,,,,,,,,,7.614,,,,,,,,,,,,,,,,,,,,,,,,,,121.083,,,, +133,1ZDNA,144,TYR,,61.282,36.566,,,,,,,,,,,,,,,7.795,,,,,,,,,,,,,,,,,,,,,,,,,,121.321,,,, +134,1ZDNA,145,ALA,,54.949,17.393,,,,,,,,,,,,,,,8.664,,,,,,,,,,,,,,,,,,,,,,,,,,121.449,,,, +135,1ZDNA,146,ALA,,55.138,18.117,,,,,,,,,,,,,,,7.83,,,,,,,,,,,,,,,,,,,,,,,,,,119.58,,,, +136,1ZDNA,147,ARG,,58.324,29.1,,,,,,,,,,,,,,,7.83,,,,,,,,,,,,,,,,,,,,,,,,,,119.59,,,, +137,1ZDNA,148,ALA,,54.929,17.719,,,,,,,,,,,,,,,8.439,,,,,,,,,,,,,,,,,,,,,,,,,,120.467,,,, +138,1ZDNA,149,ARG,,59.076,30.57,,,,,,,,,,,,,,,8.521,,,,,,,,,,,,,,,,,,,,,,,,,,120.932,,,, +139,1ZDNA,150,LEU,,57.94,41.747,,,,,,,,,,,,,,,7.854,,,,,,,,,,,,,,,,,,,,,,,,,,121.334,,,, +140,1ZDNA,151,LEU,,57.347,41.275,,,,,,,,,,,,,,,7.664,,,,,,,,,,,,,,,,,,,,,,,,,,116.157,,,, +141,1ZDNA,152,THR,,67.049,68.634,,,,,,,,,,,,,,,7.902,,,,,,,,,,,,,,,,,,,,,,,,,,120.878,,,, +142,1ZDNA,153,GLU,,58.37,29.55,,,,,,,,,,,,,,,8.304,,,,,,,,,,,,,,,,,,,,,,,,,,124.238,,,, +143,1ZDNA,154,ILE,,63.245,39.359,,,,,,,,,,,,,,,7.894,,,,,,,,,,,,,,,,,,,,,,,,,,118.884,,,, +144,1ZDNA,155,HIS,,56.861,32.108,,,,,,,,,,,,,,,8.213,,,,,,,,,,,,,,,,,,,,,,,,,,118.243,,,, +145,1ZDNA,156,GLY,,,,,,,,,,,,,,,,,,8.23,,,,,,,,,,,,,,,,,,,,,,,,,,115.689,,,, diff --git a/train_model/test_targets/1ZNIC.csv b/train_model/test_targets/1ZNIC.csv index c520802..579f891 100644 --- a/train_model/test_targets/1ZNIC.csv +++ b/train_model/test_targets/1ZNIC.csv @@ -1,22 +1,21 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -1ZNIC,GLY,1,,,,,, -1ZNIC,ILE,2,8.46,3.895,,,, -1ZNIC,VAL,3,8.14,3.61,,,, -1ZNIC,GLU,4,8.17,4.1775,,,, -1ZNIC,GLN,5,8.227500000000001,4.0375,,,, -1ZNIC,CYS,6,8.2675,4.8725000000000005,,,, -1ZNIC,CYS,7,8.26,4.8225,,,, -1ZNIC,THR,8,8.245,4.0175,,,, -1ZNIC,SER,9,7.3100000000000005,4.7325,,,, -1ZNIC,ILE,10,7.7875,4.359999999999999,,,, -1ZNIC,CYS,11,9.6325,4.956666666666667,,,, -1ZNIC,SER,12,8.675,4.5675,,,, -1ZNIC,LEU,13,8.59,3.8274999999999997,,,, -1ZNIC,TYR,14,7.4575,4.13,,,, -1ZNIC,GLN,15,7.51,3.96,,,, -1ZNIC,LEU,16,8.035,4.12,,,, -1ZNIC,GLU,17,8.0075,4.2075,,,, -1ZNIC,ASN,18,7.382499999999999,4.447500000000001,,,, -1ZNIC,TYR,19,7.8549999999999995,4.4,,,, -1ZNIC,CYS,20,7.3475,4.9525,,,, -1ZNIC,ASN,21,8.102500000000001,4.7025,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,1ZNIC,2,ILE,,,,,,,,,,,,,,,,,,,3.93,,,,0.54,,,,,,,,,,,,,1.14,1.02,,,,,,,,,,, +1,1ZNIC,3,VAL,,,,,,,,,,,,,,,,,,8.21,3.67,2.07,,,,,,,,,,,,,,,1.06,,,0.98,,,,,,,,,, +2,1ZNIC,4,GLU,,,,,,,,,,,,,,,,,,8.19,4.21,,2.17,2.17,,,,,,,,,,,,,,,,2.55,2.55,,,,,,,,, +3,1ZNIC,5,GLN,,,,,,,,,,,,,,,,,,8.28,4.06,,2.12,2.07,,,,,,,,,,,,,,,,2.44,2.55,,,,,,,,, +4,1ZNIC,6,CYS,,,,,,,,,,,,,,,,,,8.36,4.94,,2.89,3.34,,,,,,,,,,,,,,,,,,,,,,,,,, +5,1ZNIC,7,CYS,,,,,,,,,,,,,,,,,,8.35,4.91,,3.44,3.87,,,,,,,,,,,,,,,,,,,,,,,,,, +6,1ZNIC,8,THR,,,,,,,,,,,,,,,,,,8.53,3.98,4.44,,,,,,,,,,,,,,,,,,1.29,,,,,,,,,, +7,1ZNIC,9,SER,,,,,,,,,,,,,,,,,,7.25,4.8,,3.91,4.09,,,,,,,,,,,,,,,,,,,,,,,,,, +8,1ZNIC,10,ILE,,,,,,,,,,,,,,,,,,7.86,4.36,1.52,,,1.02,,,,,,,,,,,,,0.25,0.48,0.62,,,,,,,,,, +9,1ZNIC,11,CYS,,,,,,,,,,,,,,,,,,9.91,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +10,1ZNIC,12,SER,,,,,,,,,,,,,,,,,,8.75,4.59,,4.01,4.32,,,,,,,,,,,,,,,,,,,,,,,,,, +11,1ZNIC,13,LEU,,,,,,,,,,,,,,,,,,8.67,3.75,,1.18,1.37,0.74,0.74,,,,,,,,,,1.35,,,,,,,,,,,,,, +12,1ZNIC,14,TYR,,,,,,,,,,,,,,,,,,7.59,4.14,,2.96,3.0,7.08,7.08,,,,,6.86,6.86,,,,,,,,,,,,,,,,,, +13,1ZNIC,15,GLN,,,,,,,,,,,,,,,,,,7.56,3.98,,2.38,2.42,,,,,,,,,,,,,,,,1.94,2.03,,,,,,,,, +14,1ZNIC,16,LEU,,,,,,,,,,,,,,,,,,8.16,4.17,,1.57,1.94,0.79,0.84,,,,,,,,,,1.73,,,,,,,,,,,,,, +15,1ZNIC,17,GLU,,,,,,,,,,,,,,,,,,8.06,4.38,,2.11,2.11,,,,,,,,,,,,,,,,2.28,2.61,,,,,,,,, +16,1ZNIC,18,ASN,,,,,,,,,,,,,,,,,,7.39,4.5,,2.6,2.46,,,6.62,7.14,,,,,,,,,,,,,,,,,,,,,, +17,1ZNIC,19,TYR,,,,,,,,,,,,,,,,,,7.88,4.45,,3.45,2.88,7.33,7.33,,,,,6.82,6.82,,,,,,,,,,,,,,,,,, +18,1ZNIC,20,CYS,,,,,,,,,,,,,,,,,,7.29,5.41,,2.85,3.39,,,,,,,,,,,,,,,,,,,,,,,,,, +19,1ZNIC,21,ASN,,,,,,,,,,,,,,,,,,8.19,4.9,,2.78,3.08,,,6.35,7.56,,,,,,,,,,,,,,,,,,,,,, diff --git a/train_model/test_targets/2A3GA.csv b/train_model/test_targets/2A3GA.csv index 87b2340..c61b91f 100644 --- a/train_model/test_targets/2A3GA.csv +++ b/train_model/test_targets/2A3GA.csv @@ -1,22 +1,22 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2A3GA,GLY,1,,,,,, -2A3GA,ILE,2,8.55,4.04,,,, -2A3GA,VAL,3,8.18,3.68,,,, -2A3GA,GLU,4,8.27,4.32,,,, -2A3GA,GLN,5,8.26,4.14,,,, -2A3GA,CYS,6,8.78,4.92,,,, -2A3GA,CYS,7,,5.21,,,, -2A3GA,ALA,8,8.17,4.4,,,, -2A3GA,SER,9,8.6,4.78,,,, -2A3GA,VAL,10,7.95,4.61,,,, -2A3GA,CYS,11,7.4,5.03,,,, -2A3GA,SER,12,8.6,4.72,,,, -2A3GA,LEU,13,8.15,4.13,,,, -2A3GA,TYR,14,8.42,4.32,,,, -2A3GA,GLN,15,7.62,4.04,,,, -2A3GA,LEU,16,8.09,4.32,,,, -2A3GA,GLU,17,8.27,4.32,,,, -2A3GA,ASN,18,7.54,4.5,,,, -2A3GA,TYR,19,8.07,4.06,,,, -2A3GA,CYS,20,7.56,4.88,,,, -2A3GA,ASN,21,8.12,4.83,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,2A3GA,1,GLY,,,,,,,,,,,,,,,,,,,4.205,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +1,2A3GA,2,ILE,,,,,,,,,,,,,,,,,,8.55,4.04,1.8,,,0.72,,,,,,,,,,,,,1.32,1.32,1.05,,,,,,,,,, +2,2A3GA,3,VAL,,,,,,,,,,,,,,,,,,8.18,3.68,2.1,,,,,,,,,,,,,,,1.06,,,1.06,,,,,,,,,, +3,2A3GA,4,GLU,,,,,,,,,,,,,,,,,,8.27,4.32,,2.14,2.19,,,,,,,,,,,,,,,,2.56,2.56,,,,,,,,, +4,2A3GA,5,GLN,,,,,,,,,,,,,,,,,,8.26,4.14,,2.32,2.32,,,,,,,,,,6.68,7.57,,,,,2.48,2.48,,,,,,,,, +5,2A3GA,6,CYS,,,,,,,,,,,,,,,,,,8.78,4.92,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +6,2A3GA,7,CYS,,,,,,,,,,,,,,,,,,,5.21,,3.15,3.15,,,,,,,,,,,,,,,,,,,,,,,,,, +7,2A3GA,8,ALA,,,,,,,,,,,,,,,,,,8.17,4.4,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +8,2A3GA,9,SER,,,,,,,,,,,,,,,,,,8.6,4.78,,4.08,4.22,,,,,,,,,,,,,,,,,,,,,,,,,, +9,2A3GA,10,VAL,,,,,,,,,,,,,,,,,,7.95,4.61,1.96,,,,,,,,,,,,,,,0.81,,,0.81,,,,,,,,,, +10,2A3GA,11,CYS,,,,,,,,,,,,,,,,,,7.4,5.03,,3.08,3.08,,,,,,,,,,,,,,,,,,,,,,,,,, +11,2A3GA,12,SER,,,,,,,,,,,,,,,,,,8.6,4.72,,3.97,4.36,,,,,,,,,,,,,,,,,,,,,,,,,, +12,2A3GA,13,LEU,,,,,,,,,,,,,,,,,,8.15,4.13,,2.14,2.14,,,,,,,,,,,,,,,,,,,,,,,,,, +13,2A3GA,14,TYR,,,,,,,,,,,,,,,,,,8.42,4.32,,3.09,3.09,7.16,7.16,,,,,6.87,6.87,,,,,,,,,,,,,,,,,, +14,2A3GA,15,GLN,,,,,,,,,,,,,,,,,,7.62,4.04,,2.09,2.09,,,,,,,,,,7.03,7.58,,,,,2.46,2.34,,,,,,,,, +15,2A3GA,16,LEU,,,,,,,,,,,,,,,,,,8.09,4.32,,1.76,1.76,0.98,0.98,,,,,,,,,,1.87,,,,,,,,,,,,,, +16,2A3GA,17,GLU,,,,,,,,,,,,,,,,,,8.27,4.32,,2.16,2.16,,,,,,,,,,,,,,,,2.22,2.22,,,,,,,,, +17,2A3GA,18,ASN,,,,,,,,,,,,,,,,,,7.54,4.5,,2.56,2.65,,,6.41,7.25,,,,,,,,,,,,,,,,,,,,,, +18,2A3GA,19,TYR,,,,,,,,,,,,,,,,,,8.07,4.06,,3.48,3.16,7.4,7.4,,,,,6.87,6.87,,,,,,,,,,,,,,,,,, +19,2A3GA,20,CYS,,,,,,,,,,,,,,,,,,7.56,4.88,,2.89,3.26,,,,,,,,,,,,,,,,,,,,,,,,,, +20,2A3GA,21,ASN,,,,,,,,,,,,,,,,,,8.12,4.83,,2.89,2.99,,,6.98,7.54,,,,,,,,,,,,,,,,,,,,,, diff --git a/train_model/test_targets/2AAOB.csv b/train_model/test_targets/2AAOB.csv index 141a214..82e6b76 100644 --- a/train_model/test_targets/2AAOB.csv +++ b/train_model/test_targets/2AAOB.csv @@ -1,132 +1,161 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2AAOB,ASN,7,,4.5,,55.6,38.23, -2AAOB,LYS,8,8.25,4.41,,58.07,38.0,120.3 -2AAOB,PHE,9,,4.71,,58.02,38.59, -2AAOB,LYS,10,8.44,3.57,,60.3,,119.9 -2AAOB,LYS,11,7.85,3.83,,60.15,31.94,116.18 -2AAOB,ALA,13,8.25,4.13,,55.4,18.41,120.25 -2AAOB,LEU,14,8.4,3.89,,57.66,40.3,115.93 -2AAOB,ARG,15,7.48,3.94,,59.12,28.52,119.81 -2AAOB,VAL,16,7.46,3.39,,65.76,30.97,118.65 -2AAOB,ILE,17,8.06,3.47,,65.33,37.08,120.1 -2AAOB,ALA,18,8.21,3.72,,55.07,17.55,120.78 -2AAOB,GLU,19,7.57,4.14,,57.37,28.79,113.58 -2AAOB,SER,20,7.75,4.52,,58.6,64.1,114.06 -2AAOB,LEU,21,6.95,4.24,,55.06,41.81,120.78 -2AAOB,SER,22,9.09,4.42,,57.55,65.31,117.67 -2AAOB,GLU,23,8.87,4.01,,59.71,28.73,120.17 -2AAOB,GLU,24,8.7,4.15,,59.3,, -2AAOB,GLU,25,7.81,4.11,,58.76,29.87,120.43 -2AAOB,ILE,26,,3.9,,63.43,, -2AAOB,ALA,27,8.06,4.12,,55.3,17.1,122.68 -2AAOB,GLY,28,8.04,,,46.72,,105.02 -2AAOB,LEU,29,7.98,4.4,,57.91,41.25,123.44 -2AAOB,LYS,30,8.71,4.02,,59.88,31.16,120.8 -2AAOB,GLU,31,7.87,4.12,,59.21,28.64,117.87 -2AAOB,PHE,33,8.67,,,61.79,38.34,119.92 -2AAOB,ASN,34,8.24,4.366666666666666,,55.46333333333334,35.916666666666664,115.01 -2AAOB,ILE,36,7.5,3.6,,63.67,37.06,118.02 -2AAOB,ASP,37,8.07,,,52.56,38.0,120.02 -2AAOB,ALA,38,7.71,3.99,,54.82,18.61,128.56 -2AAOB,ASP,39,7.72,4.56,,52.29,39.02,112.69 -2AAOB,LYS,40,8.12,3.9,,,,114.73 -2AAOB,SER,41,8.27,4.25,,59.45,64.65,114.54 -2AAOB,GLY,42,10.96,,,,,115.8 -2AAOB,GLN,43,7.62,4.83,,53.67,31.0,114.18 -2AAOB,ILE,44,9.82,4.86,,60.33,38.86,128.26 -2AAOB,THR,45,8.8,4.6,,59.91,70.97,118.74 -2AAOB,PHE,46,9.44,4.36,,61.61,38.36,121.71 -2AAOB,GLU,47,8.78,3.68,,59.95,28.27,116.01 -2AAOB,GLU,48,7.64,4.1,,58.68,29.3,118.43 -2AAOB,LEU,49,8.75,3.81,,57.9,40.7,122.93 -2AAOB,LYS,50,8.29,3.7,,59.9,,116.95 -2AAOB,ALA,51,7.39,4.15,,54.28,18.01,118.39 -2AAOB,GLY,52,8.63,,,46.92,,106.1 -2AAOB,LEU,53,8.44,4.16,,57.38,39.28,120.24 -2AAOB,LYS,54,7.4,4.16,,58.78,31.11,117.22 -2AAOB,ARG,55,7.61,4.15,,58.71,,118.61 -2AAOB,VAL,56,7.51,4.43,,61.26,30.69,110.09 -2AAOB,GLY,57,7.59,,,45.78,,107.93 -2AAOB,ALA,58,7.79,4.39,,51.61,18.9,122.35 -2AAOB,ASN,59,8.66,4.75,,52.35,37.95,120.54 -2AAOB,LEU,60,7.67,4.54,,54.26,43.6,121.65 -2AAOB,LYS,61,9.12,4.4,,55.41,,121.01 -2AAOB,GLU,62,9.01,3.87,,61.26,28.97,122.84 -2AAOB,SER,63,8.56,4.61,,61.3,,111.38 -2AAOB,GLU,64,6.99,4.29,,58.15,29.67,121.71 -2AAOB,ILE,65,8.03,3.55,,65.4,36.57,121.01 -2AAOB,LEU,66,8.11,4.05,,58.26,40.98,120.72 -2AAOB,ASP,67,7.68,,,57.46,40.56,118.63 -2AAOB,LEU,68,7.91,3.8,,57.83,40.91,121.29 -2AAOB,GLN,70,8.12,4.04,,58.33,27.98,114.77 -2AAOB,ALA,71,7.87,3.96,,,,119.19 -2AAOB,ALA,72,7.85,4.28,,52.29,19.36,116.32 -2AAOB,ASP,73,7.79,4.78,,52.82,38.76,116.79 -2AAOB,VAL,74,8.1,3.95,,64.12,31.33,122.84 -2AAOB,ASP,75,7.89,4.69,,52.21,39.56,115.98 -2AAOB,ASN,76,7.9,4.34,,,,115.0 -2AAOB,SER,77,8.89,4.31,,59.74,65.21,114.24 -2AAOB,GLY,78,10.77,,,,,116.34 -2AAOB,THR,79,7.61,4.84,,58.31,73.58,106.12 -2AAOB,ILE,80,9.62,5.32,,58.39,38.65,125.37 -2AAOB,ASP,81,8.91,5.26,,52.28,41.0,128.82 -2AAOB,TYR,82,8.41,3.56,,61.63,37.19,117.69 -2AAOB,LYS,83,7.68,3.66,,59.3,30.72,116.92 -2AAOB,GLU,84,8.48,4.12,,58.11,30.13, -2AAOB,PHE,85,8.95,3.94,,61.27,39.09,120.98 -2AAOB,ILE,86,,3.35,,64.99,36.96, -2AAOB,ALA,87,7.14,3.87,,54.97,17.51,119.22 -2AAOB,ALA,88,7.85,3.96,,54.37,17.11,118.85 -2AAOB,THR,89,7.82,3.71,,,, -2AAOB,LEU,90,7.51,4.09,,,, -2AAOB,HIS,91,,4.25,,,30.34, -2AAOB,LEU,92,,,,,, -2AAOB,ASN,93,,4.38,,55.46,31.78, -2AAOB,LYS,94,8.26,4.53,,56.44,32.02,121.8 -2AAOB,ILE,95,,4.14,,,, -2AAOB,GLU,96,8.43,4.15,,56.45,30.37, -2AAOB,ARG,97,,,,,, -2AAOB,GLU,98,,4.17,,,, -2AAOB,ASP,99,8.26,,,57.34,38.62, -2AAOB,HIS,100,,4.25,,,30.34, -2AAOB,LEU,101,,4.24,,58.44,41.32, -2AAOB,PHE,102,8.84,4.42,,61.79,38.21,119.83 -2AAOB,ALA,103,8.08,3.94,,54.99,17.1,122.2 -2AAOB,ALA,104,7.83,3.96,,54.56,17.44,118.8 -2AAOB,PHE,105,8.36,,,62.41,39.26,117.66 -2AAOB,THR,106,8.21,3.92,,65.25,68.91,109.87 -2AAOB,TYR,107,7.21,3.72,,61.2,37.85,120.62 -2AAOB,PHE,108,7.0,4.2,,59.65,39.61,112.93 -2AAOB,ASP,109,7.61,4.5,,51.94,38.11,118.58 -2AAOB,LYS,110,7.41,3.85,,58.26,,123.54 -2AAOB,ASP,111,8.21,4.56,,52.55,39.55,113.45 -2AAOB,GLY,112,7.86,,,,,108.87 -2AAOB,SER,113,8.5,4.21,,59.38,65.07,115.95 -2AAOB,GLY,114,10.67,,,,,114.49 -2AAOB,TYR,115,7.56,5.2,,55.75,41.35,112.7 -2AAOB,ILE,116,10.13,4.95,,60.4,38.48, -2AAOB,THR,117,8.9,4.91,,59.13,67.55,118.41 -2AAOB,PRO,118,,4.03,,66.73,31.76, -2AAOB,ASP,119,8.88,4.33,,56.44,38.82,113.93 -2AAOB,GLU,120,7.45,4.08,,58.7,28.43,121.53 -2AAOB,LEU,121,7.86,4.0,,57.65,40.98,121.12 -2AAOB,GLN,122,8.47,3.94,,59.37,27.68,119.58 -2AAOB,GLN,123,7.76,4.08,,58.94,27.64,117.62 -2AAOB,ARG,140,7.46,4.08,,58.87,29.02,118.43 -2AAOB,ASP,141,7.51,4.67,,56.09,41.63,115.25 -2AAOB,VAL,142,7.83,,,62.99,33.65,115.66 -2AAOB,ASP,143,8.47,4.62,,53.52,39.47,119.83 -2AAOB,GLN,144,8.01,4.11,,58.04,29.06,126.15 -2AAOB,ASP,145,8.15,4.64,,52.55,39.27,114.46 -2AAOB,ASN,146,7.64,4.35,,,,114.47 -2AAOB,ASP,147,8.53,4.59,,53.17,40.64,117.7 -2AAOB,GLY,148,10.15,,,,,112.11 -2AAOB,ARG,149,7.84,4.8,,53.52,33.06,115.64 -2AAOB,ILE,150,9.33,5.28,,59.81,39.21,124.09 -2AAOB,ASP,151,9.43,5.26,,52.14,41.46,128.98 -2AAOB,TYR,152,8.57,5.24,,61.55,37.47,118.57 -2AAOB,ASN,153,7.9,4.1,,56.37,37.39,115.97 -2AAOB,GLU,154,8.97,4.0,,58.62,29.03,122.02 -2AAOB,PHE,155,8.64,3.96,,61.62,39.75,122.59 -2AAOB,VAL,156,8.68,3.02,,67.23,30.96,119.9 -2AAOB,ALA,157,7.79,3.97,,54.71,,119.62 +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,2AAOB,3,HIS,,,27.204,,,,,,,,,,,,,,,,4.251,,3.07,3.109,,7.06,,,,,,,,,,,,,,,,,,,,,,,, +1,2AAOB,4,MET,,49.812,36.056,,,,,,,,,,,,,,,,4.716,,2.97,2.672,,,,,,,,,,,,,,,,,,,,,,,,,, +2,2AAOB,5,LYS,,51.654,29.186,,,,,,,,,,,,,,,8.114,4.157,,1.753,1.753,,,,,,,,2.913,,,,,,,,1.337,1.337,,,,,119.395,,,, +3,2AAOB,6,GLN,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,7.314,6.801,,,,,,,,,,,,,,,110.448 +4,2AAOB,11,ASN,,52.462,35.09,,,,,,,,,,,,,,,,4.497,,2.816,2.909,,,,,,,,,,,,,,,,,,,,,,,,,, +5,2AAOB,12,LYS,,54.934,34.862,,,,,,,,,,,,,,,8.246,4.412,,2.433,1.38,,,,,,,,,,,,,,,,,,,,,,120.617,,,, +6,2AAOB,13,PHE,,54.886,35.455,,128.954,128.954,,127.881,,127.881,,,,,131.853,,,,4.71,,3.348,3.029,7.192,7.192,,,,,6.441,6.441,,,,,,,,,,,6.91,,,,,,, +7,2AAOB,14,LYS,,57.161,28.99,,,,,,,,,,,,,,,8.438,3.57,,1.863,1.739,,1.038,,,1.038,,,,,,,,,,,1.476,1.205,,,,,120.216,,,, +8,2AAOB,15,LYS,,57.015,28.806,25.734,,,,,,,,,,,,,,7.847,3.832,,1.94,1.615,,1.93,,,1.93,,,,,,,,,,,1.42,1.42,,,,,116.495,,,, +9,2AAOB,16,MET,,56.337,,,,,,,,,,,,,,,,7.598,3.767,,,,,,,,,,,,,,,,,,,,,,,,,118.98,,,, +10,2AAOB,17,ALA,,52.262,15.278,,,,,,,,,,,,,,,8.246,4.128,1.429,,,,,,,,,,,,,,,,,,,,,,,,120.565,,,, +11,2AAOB,18,LEU,,54.521,37.165,,21.75,19.571,,,,,,,,,,,,8.404,3.889,,1.853,1.334,0.66,0.587,,,,,,,,,,,,,,,,,,,,116.244,,,, +12,2AAOB,19,ARG,,55.986,25.38,40.096,,,,,,,23.578,,,,,,,7.481,3.938,,2.056,1.91,,2.85,,,3.138,,,,,,,,,,,1.506,1.741,,,,,120.124,,,, +13,2AAOB,20,VAL,,62.625,27.832,,,,,,,,,,,,,,,7.465,3.39,2.089,,,,,,,,,,,,,,,0.509,,,0.513,,,,,,118.961,,,, +14,2AAOB,21,ILE,,62.197,33.946,,10.592,,,,,,,26.393,13.886,,,,,8.059,3.467,1.953,,,0.542,,,,,,,,,,,,,1.743,1.743,0.753,,,,,,120.413,,,, +15,2AAOB,22,ALA,,51.929,14.416,,,,,,,,,,,,,,,8.215,3.716,1.398,,,,,,,,,,,,,,,,,,,,,,,,121.098,,,, +16,2AAOB,23,GLU,,54.236,25.653,,,,,,,,33.188,,,,,,,7.573,4.14,,2.176,1.947,,,,,,,,,,,,,,,,2.462,2.298,,,,,113.9,,,, +17,2AAOB,24,SER,,55.468,60.962,,,,,,,,,,,,,,,7.755,4.521,,3.94,3.94,,,,,,,,,,,,,,,,,,,,,,114.379,,,, +18,2AAOB,25,LEU,,51.923,38.678,,22.973,18.993,,,,,,,,,,,,6.949,4.244,,1.737,1.413,0.705,0.494,,,,,,,,,,1.948,,,,,,,,,,121.093,,,, +19,2AAOB,26,SER,,54.416,62.176,,,,,,,,,,,,,,,9.091,4.424,,4.149,4.149,,,,,,,,,,,,,,,,,,,,,,117.984,,,, +20,2AAOB,27,GLU,,56.57,25.594,,,,,,,,33.205,,,,,,,8.865,4.013,,2.079,2.41,,,,,,,,,,,,,,,,2.347,2.41,,,,,120.485,,,, +21,2AAOB,28,GLU,,56.161,25.832,,,,,,,,33.293,,,,,,,8.7,4.151,,2.047,2.047,,,,,,,,,,,,,,,,2.365,2.365,,,,,118.663,,,, +22,2AAOB,29,GLU,,55.627,26.737,,,,,,,,,,,,,,,7.809,4.109,,2.447,2.332,,,,,,,,,,,,,,,,2.001,2.001,,,,,120.743,,,, +23,2AAOB,30,ILE,,60.292,,,9.463,,,,,,,25.451,14.325,,,,,,3.896,1.649,,,,,,,,,,,,,,,,0.987,0.987,,,,,,,,,,, +24,2AAOB,31,ALA,,52.161,13.964,,,,,,,,,,,,,,,8.059,4.123,1.534,,,,,,,,,,,,,,,,,,,,,,,,122.994,,,, +25,2AAOB,32,GLY,,43.582,,,,,,,,,,,,,,,,8.043,4.029,,,,,,,,,,,,,,,,,,,,,,,,,105.336,,,, +26,2AAOB,33,LEU,,54.771,38.113,,22.995,20.352,,,,,,,,,,,,7.98,4.399,,1.641,2.195,0.914,0.914,,,,,,,,,,1.883,,,,,,,,,,123.759,,,, +27,2AAOB,34,LYS,,56.747,28.025,25.78,,,38.247,,,,22.004,,,,,,,8.708,4.022,,1.919,1.919,,1.454,,,1.454,,,2.674,2.674,,,,,,,1.26,1.26,,,,,121.114,,,, +28,2AAOB,35,GLU,,56.069,25.506,,,,,,,,32.908,,,,,,,7.872,4.121,,2.169,2.359,,,,,,,,,,,,,,,,2.355,2.355,,,,,118.181,,,, +29,2AAOB,36,MET,,55.996,29.759,,,,,,,,,,,,,,,7.848,4.128,,2.277,2.508,,,,,,,,,,,,,,,,,,,,,,119.44,,,, +30,2AAOB,37,PHE,,58.651,35.202,,129.745,129.745,,,,,,,,,,,,8.669,,,3.144,2.787,6.781,6.781,,,,,7.104,7.104,,,,,,,,,,,7.155,,,120.232,,,, +31,2AAOB,38,ASN,,52.193,34.606,,,,,,,,,,,,,,,8.239,4.219,,2.874,2.725,,,7.501,6.729,,,,,,,,,,,,,,,,,,115.323,110.911,,, +32,2AAOB,39,MET,,54.681,28.611,,,,,,,,,,,,,,,7.622,,,2.45,2.667,,,,,,2.192,,,,,,,,,,,,,,,,117.722,,,, +33,2AAOB,40,ILE,,60.535,33.921,,9.934,,,,,,,,15.659,,,,,7.503,3.605,1.93,,,0.196,,,,,,,,,,,,,1.379,0.776,0.643,,,,,,118.331,,,, +34,2AAOB,41,ASP,,49.419,34.862,,,,,,,,,,,,,,,8.068,,,2.365,1.312,,,,,,,,,,,,,,,,,,,,,,120.338,,,, +35,2AAOB,42,ALA,,51.68,15.478,,,,,,,,,,,,,,,7.714,3.991,1.454,,,,,,,,,,,,,,,,,,,,,,,,128.876,,,, +36,2AAOB,43,ASP,,49.156,35.881,,,,,,,,,,,,,,,7.724,4.559,,3.076,2.62,,,,,,,,,,,,,,,,,,,,,,113.002,,,, +37,2AAOB,44,LYS,,53.323,24.84,,,,39.339,,,,21.373,,,,,,,8.122,3.901,,1.951,1.951,,1.636,,,1.736,,,2.976,2.976,,,,,,,1.364,1.364,,,,,115.049,,,, +38,2AAOB,45,SER,,56.315,61.514,,,,,,,,,,,,,,,8.269,4.247,,3.9,3.9,,,,,,,,,,,,,,,,,,,,,,114.855,,,, +39,2AAOB,46,GLY,,,,,,,,,,,,,,,,,,10.96,4.1005,,,,,,,,,,,,,,,,,,,,,,,,,116.112,,,, +40,2AAOB,47,GLN,,50.531,27.866,,,,,,,,29.471,,,,,,,7.621,4.83,,1.916,1.709,,,,,,,,,,7.561,6.963,,,,,2.375,2.181,,,,,114.5,,,,113.036 +41,2AAOB,48,ILE,,57.197,35.721,,11.703,,,,,,,24.827,15.216,,,,,9.819,4.861,1.878,,,0.191,,,,,,,,,,,,,1.083,1.083,0.871,,,,,,128.574,,,, +42,2AAOB,49,THR,,56.774,67.833,,,,,,,,,,18.874,,,,,8.803,4.6,4.89,,,,,,,,,,,,,,,,,,1.266,,,,,,119.055,,,, +43,2AAOB,50,PHE,,58.471,35.224,,,,,,,,,,,,,,,9.435,4.362,,3.045,3.351,7.202,7.202,,,,,,,,,,,,,,,,,,,,122.028,,,, +44,2AAOB,51,GLU,,56.817,25.13,,,,,,,,33.536,,,,,,,8.777,3.676,,2.0,1.945,,,,,,,,,,,,,,,,2.449,2.449,,,,,116.322,,,, +45,2AAOB,52,GLU,,55.544,26.168,,,,,,,,33.909,,,,,,,7.636,4.098,,2.324,2.258,,,,,,,,,,,,,,,,2.646,2.486,,,,,118.748,,,, +46,2AAOB,53,LEU,,54.765,37.561,,19.262,,,,,,22.959,,,,,,,8.747,3.806,,1.934,1.438,0.88,0.88,,,,,,,,,,,,,,,,,,,,123.245,,,, +47,2AAOB,54,LYS,,56.76,28.36,26.385,,,38.031,,,,21.413,,,,,,,8.293,3.704,,1.548,1.548,,1.14,,,1.14,,,2.98,2.98,,,,,,,1.355,1.355,,,,,117.262,,,, +48,2AAOB,55,ALA,,51.141,14.871,,,,,,,,,,,,,,,7.393,4.15,1.443,,,,,,,,,,,,,,,,,,,,,,,,118.705,,,, +49,2AAOB,56,GLY,,43.786,,,,,,,,,,,,,,,,8.63,3.8064999999999998,,,,,,,,,,,,,,,,,,,,,,,,,106.42,,,, +50,2AAOB,57,LEU,,54.24,36.143,,18.64,23.364,,,,,,,,,,,,8.443,4.158,,1.853,1.52,0.753,0.687,,,,,,,,,,1.229,,,,,,,,,,120.551,,,, +51,2AAOB,58,LYS,,55.645,27.975,25.734,,,,,,,21.451,,,,,,,7.4,4.162,,1.912,1.719,,,,,,,,2.92,2.92,,,,,,,1.501,1.501,,,,,117.534,,,, +52,2AAOB,59,ARG,,55.577,26.929,40.17,,,,,,,24.257,,,,,,,7.613,4.146,,2.042,2.042,,3.233,,,3.233,,,,,,,,,,,1.829,1.669,,,,,118.921,,,, +53,2AAOB,60,VAL,,58.119,27.554,,,,,,,,,17.917,16.38,,,,,7.511,4.43,2.524,,,,,,,,,,,,,,,1.059,,,0.985,,,,,,110.406,,,, +54,2AAOB,61,GLY,,42.641,,,,,,,,,,,,,,,,7.59,3.94,,,,,,,,,,,,,,,,,,,,,,,,,108.244,,,, +55,2AAOB,62,ALA,,48.469,15.768,,,,,,,,,,,,,,,7.785,4.387,1.22,,,,,,,,,,,,,,,,,,,,,,,,122.662,,,, +56,2AAOB,63,ASN,,49.213,34.809,,,,,,,,,,,,,,,8.661,4.755,,2.855,2.646,,,7.49,,,,,,,,,,,,,,,,,,,120.853,112.46,,, +57,2AAOB,64,LEU,,51.119,40.459,,22.559,20.416,,,,,24.785,,,,,,,7.667,4.54,,1.36,1.36,0.741,1.586,,,,,,,,,,,,,,,,,,,,121.962,,,, +58,2AAOB,65,LYS,,52.27,29.699,,,,,,,,,,,,,,,9.115,4.398,,1.676,1.676,,,,,,,,2.519,2.519,,,,,,,2.121,2.121,,,,,121.327,,,, +59,2AAOB,66,GLU,,58.124,25.837,,,,,,,,33.801,,,,,,,9.014,3.868,,2.175,2.361,,,,,,,,,,,,,,,,2.377,2.377,,,,,123.152,,,, +60,2AAOB,67,SER,,58.161,,,,,,,,,,,,,,,,8.56,4.605,,4.094,4.094,,,,,,,,,,,,,,,,,,,,,,111.693,,,, +61,2AAOB,68,GLU,,55.017,26.532,,,,,,,,34.206,,,,,,,6.987,4.285,,2.61,2.61,,,,,,,,,,,,,,,,2.369,2.369,,,,,122.03,,,, +62,2AAOB,69,ILE,,62.261,33.431,,10.417,,,,,,,26.296,14.915,,,,,8.028,3.554,2.056,,,0.766,,,,,,,,,,,,,1.835,1.835,0.776,,,,,,121.324,,,, +63,2AAOB,70,LEU,,55.125,37.847,,20.781,23.76,,,,,,,,,,,,8.107,4.05,,1.692,1.692,0.658,0.658,,,,,,,,,,1.576,,,,,,,,,,121.034,,,, +64,2AAOB,71,ASP,,54.326,37.42,,,,,,,,,,,,,,,7.684,,,2.809,2.681,,,,,,,,,,,,,,,,,,,,,,118.947,,,, +65,2AAOB,72,LEU,,54.695,37.77,,22.373,20.715,,,,,23.641,,,,,,,7.91,3.799,,1.901,1.496,0.732,0.856,,,,,,,,,,1.163,,,,,,,,,,121.602,,,, +66,2AAOB,73,MET,,55.532,28.109,,,,,,,,,,,,,,,8.348,3.909,,2.605,2.53,,,,,,,,,,,,,,,,,,,,,,117.676,,,, +67,2AAOB,74,GLN,,55.19,24.84,,,,,,,,31.007,,,,,,,8.121,4.035,,2.167,2.059,,,,,,,,,,7.268,6.729,,,,,2.533,2.353,,,,,115.088,,,,110.873 +68,2AAOB,75,ALA,,,,,,,,,,,,,,,,,,7.871,3.961,1.202,,,,,,,,,,,,,,,,,,,,,,,,119.508,,,, +69,2AAOB,76,ALA,,49.152,16.225,,,,,,,,,,,,,,,7.848,4.28,1.307,,,,,,,,,,,,,,,,,,,,,,,,116.64,,,, +70,2AAOB,77,ASP,,49.688,35.626,,,,,,,,,,,,,,,7.793,4.78,,3.041,2.487,,,,,,,,,,,,,,,,,,,,,,117.108,,,, +71,2AAOB,78,VAL,,60.979,28.19,,,,,,,,,17.368,18.516,,,,,8.098,3.954,2.32,,,,,,,,,,,,,,,1.06,,,1.119,,,,,,123.157,,,, +72,2AAOB,79,ASP,,49.07,36.42,,,,,,,,,,,,,,,7.894,4.694,,3.115,2.583,,,,,,,,,,,,,,,,,,,,,,116.297,,,, +73,2AAOB,80,ASN,,51.568,34.049,,,,,,,,,,,,,,,7.902,4.339,,3.036,2.689,,,7.413,6.676,,,,,,,,,,,,,,,,,,115.315,111.903,,, +74,2AAOB,81,SER,,56.601,62.076,,,,,,,,,,,,,,,8.888,4.312,,4.025,4.025,,,,,,,,,,,,,,,,,,,,,,114.557,,,, +75,2AAOB,82,GLY,,,,,,,,,,,,,,,,,,10.774,3.9234999999999998,,,,,,,,,,,,,,,,,,,,,,,,,116.652,,,, +76,2AAOB,83,THR,,55.174,70.446,,,,,,,,,,19.075,,,,,7.606,4.843,3.938,,,,,,,,,,,,,,,,,,1.011,,,,,,106.437,,,, +77,2AAOB,84,ILE,,55.255,35.509,,9.603,,,,,,,24.19,14.5,,,,,9.616,5.316,1.98,,,0.85,,,,,,,,,,,,,1.18,1.5,,,,,,,125.688,,,, +78,2AAOB,85,ASP,,49.145,37.863,,,,,,,,,,,,,,,8.912,5.26,,2.723,3.327,,,,,,,,,,,,,,,,,,,,,,129.139,,,, +79,2AAOB,86,TYR,,58.496,34.058,,130.426,130.426,,115.5,,115.5,,,,,,,,8.411,3.561,,2.434,2.156,6.55,6.55,,,,,6.601,6.601,,,,,,,,,,,,,,118.004,,,, +80,2AAOB,87,LYS,,56.16,27.587,25.693,,,38.56,,,,22.063,,,,,,,7.684,3.656,,1.901,1.676,,1.514,,,1.514,,,,,,,,,,,1.352,1.352,,,,,117.239,,,, +81,2AAOB,88,GLU,,54.972,26.997,,,,,,,,33.599,,,,,,,8.482,4.122,,2.46,2.181,,,,,,,,,,,,,,,,2.964,2.964,,,,,119.672,,,, +82,2AAOB,89,PHE,,58.133,35.954,,,,,,,,,,,,,,,8.951,3.939,,,,,,,,,,,,,,,,,,,,,,,,,121.3,,,, +83,2AAOB,90,ILE,,61.857,33.825,,9.482,,,,,,,24.372,14.161,,,,,,3.352,1.848,,,,,,,,,,,,,,,,,,0.699,,,,,,,,,, +84,2AAOB,91,ALA,,51.831,14.37,,,,,,,,,,,,,,,7.137,3.872,,,,,,,,,,,,,,,,,,,,,,,,,119.536,,,, +85,2AAOB,92,ALA,,51.238,13.972,,,,,,,,,,,,,,,7.852,3.965,1.477,,,,,,,,,,,,,,,,,,,,,,,,119.164,,,, +86,2AAOB,93,THR,,62.503,65.149,,,,,,,,,,18.479,,,,,7.824,3.713,3.942,,,,,,,,,,,,,,,,,,0.71,,,,,,108.441,,,, +87,2AAOB,94,LEU,,53.658,37.654,,,,,,,,,,,,,,,7.515,4.089,,1.781,1.358,0.736,0.736,,,,,,,,,,1.548,,,,,,,,,,121.646,,,, +88,2AAOB,97,ASN,,52.32,28.644,,,,,,,,,,,,,,,,4.384,,1.984,1.984,,,,,,,,,,,,,,,,,,,,,,,,,, +89,2AAOB,98,LYS,,53.301,28.879,,,,,,,,,,,,,,,8.259,4.528,,3.708,3.548,,,,,,,,3.396,3.396,,,,,,,,,,,,,122.12,,,, +90,2AAOB,99,ILE,,57.697,34.203,,,,,,,,,23.628,14.495,,,,,,4.143,1.828,,,0.744,,,,,,,,,,,,,0.889,1.2,1.399,,,,,,,,,, +91,2AAOB,100,GLU,,53.316,27.236,,,,,,,,,,,,,,,8.434,4.146,,2.088,2.088,,,,,,,,,,,,,,,,,,,,,,123.443,,,, +92,2AAOB,102,GLU,,52.866,25.762,,,,,,,,30.144,,,,,,,,4.171,,2.103,2.103,,,,,,,,,,,,,,,,,,,,,,,,,, +93,2AAOB,103,ASP,,54.208,35.48,,,,,,,,,,,,,,,8.262,,,2.925,3.167,,,,,,,,,,,,,,,,,,,,,,119.917,,,, +94,2AAOB,105,LEU,,55.301,38.187,,20.359,20.359,,,,,22.463,,,,,,,,4.235,,2.407,1.663,0.892,0.83,,,,,,,,,,1.806,,,,,,,,,,,,,, +95,2AAOB,106,PHE,,58.656,35.071,,129.132,129.132,,,,,,,,,126.914,,,8.841,4.418,,3.259,3.026,6.92,6.92,,,,,7.174,7.174,,,,,,,,,,,7.224,,,120.147,,,, +96,2AAOB,107,ALA,,51.852,13.964,,,,,,,,,,,,,,,8.082,3.94,1.069,,,,,,,,,,,,,,,,,,,,,,,,122.516,,,, +97,2AAOB,108,ALA,,51.427,14.307,,,,,,,,,,,,,,,7.833,3.965,1.251,,,,,,,,,,,,,,,,,,,,,,,,119.12,,,, +98,2AAOB,109,PHE,,59.272,36.126,,129.368,129.368,,129.399,,129.399,,,,,127.395,,,8.355,,,2.859,3.144,6.663,6.663,,,,,7.114,7.114,,,,,,,,,,,7.291,,,117.98,,,, +99,2AAOB,110,THR,,62.109,65.777,,,,,,,,,,17.878,,,,,8.214,3.918,3.543,,,,,,,,,,,,,,,,,,0.992,,,,,,110.19,,,, +100,2AAOB,111,TYR,,58.065,34.712,,131.119,131.119,,116.106,,116.106,,,,,,,,7.215,3.719,,2.88,2.833,6.326,6.326,,,,,6.644,6.644,,,,,,,,,,,,,,120.932,,,, +101,2AAOB,112,PHE,,56.518,36.472,,130.665,130.665,,,,,,,,,,,,7.004,4.196,,2.93,2.635,7.55,7.55,,,,,7.317,7.317,,,,,,,,,,,7.031,,,113.243,,,, +102,2AAOB,113,ASP,,48.806,34.972,,,,,,,,,,,,,,,7.606,4.498,,2.314,1.353,,,,,,,,,,,,,,,,,,,,,,118.892,,,, +103,2AAOB,114,LYS,,55.128,29.272,25.083,,,38.849,,,,21.132,,,,,,,7.41,3.852,,1.848,1.806,,1.62,,,1.387,,,2.842,2.842,,,,,,,1.522,1.522,,,,,123.856,,,, +104,2AAOB,115,ASP,,49.418,36.412,,,,,,,,,,,,,,,8.208,4.564,,3.077,2.692,,,,,,,,,,,,,,,,,,,,,,113.761,,,, +105,2AAOB,116,GLY,,43.539,,,,,,,,,,,,,,,,7.863,,,,,,,,,,,,,,,,,,,,,,,,,,109.185,,,, +106,2AAOB,117,SER,,56.241,61.938,,,,,,,,,,,,,,,8.497,4.21,,4.093,4.093,,,,,,,,,,,,,,,,,,,,,,116.262,,,, +107,2AAOB,118,GLY,,,,,,,,,,,,,,,,,,10.672,3.9290000000000003,,,,,,,,,,,,,,,,,,,,,,,,,114.81,,,, +108,2AAOB,119,TYR,,52.618,38.213,,,,,115.981,,115.981,,,,,,,,7.559,5.203,,2.801,2.665,6.89,6.89,,,,,6.963,6.963,,,,,,,,,,,,,,113.015,,,, +109,2AAOB,120,ILE,,57.266,35.344,,12.28,,,,,,,23.525,14.219,,,,,10.133,4.946,1.838,,,0.635,,,,,,,,,,,,,1.275,1.275,0.829,,,,,,128.574,,,, +110,2AAOB,121,THR,,55.996,64.412,,,,,,,,,,,,,,,8.903,4.906,4.688,,,,,,,,,,,,,,,,,,1.273,,,,,,118.721,,,, +111,2AAOB,122,PRO,,63.589,28.626,51.41,,,,,,,24.81,,,,,,,,4.033,,2.363,2.363,,3.05,,,3.05,,,,,,,,,,,2.091,1.947,,,,,,,,, +112,2AAOB,123,ASP,,53.304,35.681,,,,,,,,,,,,,,,8.879,4.325,,2.765,2.576,,,,,,,,,,,,,,,,,,,,,,114.247,,,, +113,2AAOB,124,GLU,,55.566,25.29,,,,,,,,34.447,,,,,,,7.45,4.08,,2.711,2.438,,,,,,,,,,,,,,,,2.56,2.267,,,,,121.848,,,, +114,2AAOB,125,LEU,,54.518,37.843,,19.801,22.063,,,,,,,,,,,,7.857,4.0,,1.751,1.176,0.07,0.375,,,,,,,,,,,,,,,,,,,,121.433,,,, +115,2AAOB,126,GLN,,56.238,24.543,,,,,,,,30.126,,,,,,,8.466,3.939,,2.405,2.252,,,,,,,,,,7.588,6.793,,,,,,,,,,,119.899,,,,112.048 +116,2AAOB,127,GLN,,55.8,24.506,,,,,,,,30.698,,,,,,,7.761,4.078,,2.133,2.225,,,,,,,,,,7.378,6.77,,,,,2.368,2.554,,,,,117.936,,,,110.875 +117,2AAOB,128,ALA,,51.733,14.391,,,,,,,,,,,,,,,7.87,4.515,1.84,,,,,,,,,,,,,,,,,,,,,,,,121.188,,,, +118,2AAOB,129,CYS,,61.41,22.771,,,,,,,,,,,,,,,8.278,4.189,,3.279,3.138,,,,,,,,,,,,,,,,,,,,,,115.503,,,, +119,2AAOB,130,GLU,,55.979,25.446,,,,,,,,33.006,,,,,,,7.919,4.128,,2.281,2.139,,,,,,,,,,,,,,,,2.479,2.479,,,,,118.983,,,, +120,2AAOB,131,GLU,,55.9,25.333,,,,,,,,32.824,,,,,,,8.295,3.981,,2.225,1.933,,,,,,,,,,,,,,,,2.115,2.115,,,,,121.037,,,, +121,2AAOB,132,PHE,,55.113,35.766,,129.081,129.081,,,,,,,,,,,,8.207,4.6,,3.382,3.105,7.587,7.587,,,,,7.327,7.327,,,,,,,,,,,6.943,,,115.059,,,, +122,2AAOB,133,GLY,,43.621,,,,,,,,,,,,,,,,7.878,3.982,,,,,,,,,,,,,,,,,,,,,,,,,110.427,,,, +123,2AAOB,134,VAL,,58.749,28.977,,,,,,,,,,,,,,,8.363,4.107,2.021,,,,,,,,,,,,,,,,,,,,,,,,120.575,,,, +124,2AAOB,135,GLU,,52.77,27.667,,,,,,,,32.929,,,,,,,8.536,4.45,,2.138,1.922,,,,,,,,,,,,,,,,2.253,2.253,,,,,125.133,,,, +125,2AAOB,136,ASP,,50.965,36.363,,,,,,,,,,,,,,,8.543,4.457,,2.701,2.701,,,,,,,,,,,,,,,,,,,,,,117.759,,,, +126,2AAOB,137,VAL,,58.495,29.693,,,,,,,,,19.247,17.798,,,,,7.934,4.032,2.024,,,,,,,,,,,,,,,0.869,,,0.71,,,,,,119.114,,,, +127,2AAOB,138,ARG,,51.464,25.513,39.797,,,,,,,23.815,,,,,,,8.433,4.554,,1.903,1.758,,3.235,,,3.235,,,,,,,,,,,1.615,1.758,,,,,126.935,,,, +128,2AAOB,139,ILE,,60.208,32.723,,8.243,,,,,,,25.352,14.851,,,,,8.708,3.496,2.01,,,0.754,,,,,,,,,,,,,1.441,1.505,0.895,,,,,,127.823,,,, +129,2AAOB,140,GLU,,56.495,24.639,,,,,,,,32.946,,,,,,,9.482,4.045,,2.043,2.043,,,,,,,,,,,,,,,,2.366,2.366,,,,,118.896,,,, +130,2AAOB,141,GLU,,55.31,25.863,,,,,,,,33.488,,,,,,,7.033,3.934,,2.107,2.107,,,,,,,,,,,,,,,,2.269,2.269,,,,,118.739,,,, +131,2AAOB,142,LEU,,54.859,38.368,,21.623,21.623,,,,,,,,,,,,7.418,3.949,,1.661,1.443,0.676,0.548,,,,,,,,,,,,,,,,,,,,119.482,,,, +132,2AAOB,143,MET,,53.406,26.826,,,,,,,,,,,,,,,8.294,4.151,,2.049,2.496,,,,,,,,,,,,,,,,,,,,,,114.464,,,, +133,2AAOB,144,ARG,,55.729,25.887,40.104,,,,,,,23.355,,,,,,,7.464,4.077,,1.998,1.808,,3.215,,,3.219,,,,,,,,,,,1.626,1.808,,,,,118.75,,,, +134,2AAOB,145,ASP,,52.958,38.489,,,,,,,,,,,,,,,7.512,4.671,,2.848,2.72,,,,,,,,,,,,,,,,,,,,,,115.562,,,, +135,2AAOB,146,VAL,,59.85,30.514,,,,,,,,,19.801,19.801,,,,,7.832,,1.931,,,,,,,,,,,,,,,1.039,,,1.039,,,,,,115.975,,,, +136,2AAOB,147,ASP,,50.382,36.337,,,,,,,,,,,,,,,8.467,4.625,,3.19,2.34,,,,,,,,,,,,,,,,,,,,,,120.141,,,, +137,2AAOB,148,GLN,,54.9,25.923,,,,,,,,30.807,,,,,,,8.013,4.109,,2.057,2.246,,,,,,,,,,7.487,6.678,,,,,2.364,2.506,,,,,126.464,,,,111.444 +138,2AAOB,149,ASP,,49.418,36.131,,,,,,,,,,,,,,,8.152,4.645,,3.047,2.576,,,,,,,,,,,,,,,,,,,,,,114.778,,,, +139,2AAOB,150,ASN,,51.659,34.161,,,,,,,,,,,,,,,7.637,4.349,,3.05,2.612,,,7.369,6.648,,,,,,,,,,,,,,,,,,114.783,111.82,,, +140,2AAOB,151,ASP,,50.036,37.499,,,,,,,,,,,,,,,8.534,4.589,,2.889,2.415,,,,,,,,,,,,,,,,,,,,,,118.02,,,, +141,2AAOB,152,GLY,,,,,,,,,,,,,,,,,,10.148,3.7439999999999998,,,,,,,,,,,,,,,,,,,,,,,,,112.43,,,, +142,2AAOB,153,ARG,,50.381,29.923,39.524,,,,,,,22.32,,,,,,,7.842,4.802,,1.528,1.761,,2.671,,,2.79,,,,,,,,,,,1.596,1.344,,,,,115.956,,,, +143,2AAOB,154,ILE,,56.678,36.07,,,,,,,,,24.119,14.298,,,,,9.333,5.276,2.125,,,0.804,,,,,,,,,,,,,1.281,1.466,0.913,,,,,,124.409,,,, +144,2AAOB,155,ASP,,49.004,38.327,,,,,,,,,,,,,,,9.434,5.264,,2.926,3.274,,,,,,,,,,,,,,,,,,,,,,129.297,,,, +145,2AAOB,156,TYR,,58.409,34.337,,130.426,130.426,,,,,,,,,,,,8.575,5.244,,2.147,2.416,6.55,6.55,,,,,6.601,6.601,,,,,,,,,,,,,,118.884,,,, +146,2AAOB,157,ASN,,53.231,34.249,,,,,,,,,,,,,,,7.901,4.101,,2.953,2.715,,,7.74,6.891,,,,,,,,,,,,,,,,,,116.286,113.311,,, +147,2AAOB,158,GLU,,55.485,25.889,,,,,,,,34.394,,,,,,,8.966,4.004,,2.299,2.18,,,,,,,,,,,,,,,,3.003,2.669,,,,,122.338,,,, +148,2AAOB,159,PHE,,58.479,36.613,,,,,,,,,,,,,,,8.637,3.955,,3.508,3.189,7.009,7.009,,,,,6.582,6.582,,,,,,,,,,,,,,122.902,,,, +149,2AAOB,160,VAL,,64.094,27.826,,,,,,,,,19.883,17.937,,,,,8.677,3.024,1.806,,,,,,,,,,,,,,,0.704,,,0.515,,,,,,120.218,,,, +150,2AAOB,161,ALA,,51.576,14.036,,,,,,,,,,,,,,,7.793,3.974,1.392,,,,,,,,,,,,,,,,,,,,,,,,119.934,,,, +151,2AAOB,162,MET,,55.19,27.975,,,,,,,,,,,,,,,7.379,3.914,,2.506,2.092,,,,,,,,,,,,,,,,2.257,2.257,,,,,117.158,,,, +152,2AAOB,163,MET,,52.245,,,,,,,,,,,,,,,,7.566,,,,,,,,,,,,,,,,,,,,,,,,,,116.185,,,, +153,2AAOB,164,GLN,,52.955,25.253,,,,,,,,30.716,,,,,,,7.832,4.192,,2.021,1.929,,,,,,,,,,7.307,6.755,,,,,2.384,2.182,,,,,115.701,,,,112.021 +154,2AAOB,165,LYS,,53.713,29.162,,,,,,,,,,,,,,,7.388,4.203,,1.809,1.809,,,,,,,,2.439,2.439,,,,,,,,,,,,,121.075,,,, +155,2AAOB,166,GLY,,41.857,,,,,,,,,,,,,,,,8.387,4.2524999999999995,,,,,,,,,,,,,,,,,,,,,,,,,110.252,,,, +156,2AAOB,167,SER,,54.924,60.9,,,,,,,,,,,,,,,8.044,3.787,,4.46,4.609,,,,,,,,,,,,,,,,,,,,,,115.497,,,, +157,2AAOB,168,ILE,,58.411,34.566,,9.625,,,,,,,24.129,14.467,,,,,8.223,4.19,1.901,,,0.779,,,,,,,,,,,,,1.428,1.428,0.872,,,,,,121.583,,,, +158,2AAOB,169,THR,,58.224,66.656,,,,,,,,,,18.224,,,,,7.966,4.355,4.261,,,,,,,,,,,,,,,,,,1.139,,,,,,114.704,,,, +159,2AAOB,170,GLY,,42.331,,,,,,,,,,,,,,,,7.815,3.743,,,,,,,,,,,,,,,,,,,,,,,,,116.625,,,, diff --git a/train_model/test_targets/2AFGB.csv b/train_model/test_targets/2AFGB.csv index 6aa1173..2f4ab64 100644 --- a/train_model/test_targets/2AFGB.csv +++ b/train_model/test_targets/2AFGB.csv @@ -1,130 +1,134 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2AFGB,LYS,10,8.01,4.662000000000001,,53.945,,120.32499999999999 -2AFGB,PRO,11,,4.368,174.55,62.815,32.77, -2AFGB,LYS,12,9.4,5.022,174.03,53.54,37.08,119.66 -2AFGB,LEU,13,9.05,4.932,176.93,52.4,43.61,117.89 -2AFGB,LEU,14,10.39,5.008,174.54,55.73,,125.49 -2AFGB,TYR,15,8.612,4.5840000000000005,173.5,57.085,40.13,125.49 -2AFGB,CYS,16,9.336,4.164,174.9,57.745,29.0,130.63 -2AFGB,SER,17,8.278,3.914,174.47,60.015,63.96,123.135 -2AFGB,ASN,18,7.492,4.366000000000001,,54.485,,119.99000000000001 -2AFGB,GLY,19,8.212,,174.06,44.05,,109.79 -2AFGB,GLY,20,7.184,,172.7,46.41,,109.79 -2AFGB,HIS,21,6.376,4.061999999999999,173.565,56.64,33.93,114.09 -2AFGB,PHE,22,9.366000000000001,5.404,176.115,56.39,39.77,121.21000000000001 -2AFGB,LEU,23,8.552000000000001,4.346,173.96499999999997,56.785,43.44,125.405 -2AFGB,ARG,24,9.436,4.694,174.055,55.345,34.76,127.34 -2AFGB,ILE,25,7.0680000000000005,4.558,175.965,59.97,,121.41999999999999 -2AFGB,LEU,26,9.01,4.1499999999999995,,53.7,,128.44 -2AFGB,PRO,27,,4.288,176.2,64.875,31.66, -2AFGB,ASP,28,7.4959999999999996,4.511999999999999,176.785,53.385000000000005,39.56,114.515 -2AFGB,GLY,29,8.488,,174.815,45.25,,109.725 -2AFGB,THR,30,7.974000000000001,4.466,172.375,63.55,69.59,117.39 -2AFGB,VAL,31,7.904000000000001,5.078,173.865,60.465,33.99,123.635 -2AFGB,ASP,32,9.016,4.298,172.45999999999998,52.94,40.87,131.825 -2AFGB,GLY,33,7.969999999999999,,172.185,44.120000000000005,,103.07499999999999 -2AFGB,THR,34,8.620000000000001,5.18,172.765,58.955,69.46,113.18 -2AFGB,ARG,35,9.056000000000001,4.668000000000001,175.96499999999997,57.125,39.4,127.91999999999999 -2AFGB,ASP,36,8.425999999999998,4.644,174.85500000000002,53.285,,121.47 -2AFGB,ARG,37,8.413999999999998,3.586,175.7,57.115,30.51,126.64500000000001 -2AFGB,SER,38,8.482,4.3839999999999995,173.93,58.07,63.95,114.205 -2AFGB,ASP,39,7.1819999999999995,4.266,176.775,57.769999999999996,43.72,125.44999999999999 -2AFGB,GLN,40,8.928,4.018,177.26,57.545,28.74,125.515 -2AFGB,HIS,41,9.756,4.826666666666667,174.64499999999998,58.555,28.2,117.805 -2AFGB,ILE,42,6.779999999999999,5.122000000000001,174.345,60.385000000000005,38.13,109.08 -2AFGB,GLN,43,7.138,4.25,175.04000000000002,57.21,27.33,120.295 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+132,2AFGB,133,ASP,,53.567,,,,,,,,,,,,,,,,7.926,,,,,,,,,,,,,,,,,,,,,,,,,,127.281,,,, diff --git a/train_model/test_targets/2ALGA.csv b/train_model/test_targets/2ALGA.csv index 0a97b49..1ecff41 100644 --- a/train_model/test_targets/2ALGA.csv +++ b/train_model/test_targets/2ALGA.csv @@ -1,93 +1,78 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2ALGA,MET,0,,,,,, -2ALGA,ILE,1,,,,,, -2ALGA,THR,2,8.33,4.88,,,, -2ALGA,CYS,3,9.39,4.62,,,, -2ALGA,GLY,4,8.79,,,,, -2ALGA,GLN,5,7.71,4.19,,,, -2ALGA,VAL,6,7.65,3.55,,,, -2ALGA,SER,7,8.87,3.95,,,, -2ALGA,SER,8,8.07,4.29,,,, -2ALGA,SER,9,7.74,4.35,,,, -2ALGA,LEU,10,7.68,4.47,,,, -2ALGA,ALA,11,7.49,4.3,,,, -2ALGA,PRO,12,,,,,, -2ALGA,CYS,13,8.67,4.69,,,, -2ALGA,ILE,14,7.89,3.9,,,, -2ALGA,PRO,15,,,,,, -2ALGA,TYR,16,7.98,4.4,,,, -2ALGA,VAL,17,8.47,3.49,,,, -2ALGA,ARG,18,7.93,4.54,,,, -2ALGA,GLY,19,7.93,,,,, -2ALGA,GLY,20,8.77,,,,, -2ALGA,GLY,21,8.38,,,,, -2ALGA,ALA,22,8.32,4.36,,,, -2ALGA,VAL,23,8.38,3.85,,,, -2ALGA,PRO,24,,,,,, -2ALGA,PRO,25,,,,,, -2ALGA,ALA,26,8.75,4.24,,,, -2ALGA,CYS,27,7.91,4.48,,,, -2ALGA,CYS,28,7.09,4.68,,,, -2ALGA,ASN,29,8.71,4.43,,,, -2ALGA,GLY,30,7.83,,,,, -2ALGA,ILE,31,8.16,3.84,,,, -2ALGA,ARG,32,8.14,3.91,,,, -2ALGA,ASN,33,8.19,4.48,,,, -2ALGA,VAL,34,8.03,3.51,,,, -2ALGA,ASN,35,7.83,4.48,,,, -2ALGA,ASN,36,8.28,4.43,,,, -2ALGA,LEU,37,7.89,4.25,,,, -2ALGA,ALA,38,7.39,4.33,,,, -2ALGA,ARG,39,8.74,4.49,,,, -2ALGA,THR,40,7.81,4.83,,,, -2ALGA,THR,41,9.17,4.13,,,, -2ALGA,PRO,42,,,,,, -2ALGA,ASP,43,7.29,4.63,,,, -2ALGA,ARG,44,8.56,4.0,,,, -2ALGA,GLN,45,8.41,3.68,,,, -2ALGA,ALA,46,8.07,4.26,,,, -2ALGA,ALA,47,8.63,3.65,,,, -2ALGA,CYS,48,7.99,3.67,,,, -2ALGA,ASN,49,8.29,4.43,,,, -2ALGA,CYS,50,8.58,4.49,,,, -2ALGA,LEU,51,8.61,4.02,,,, -2ALGA,LYS,52,8.55,4.04,,,, -2ALGA,GLN,53,7.76,4.18,,,, -2ALGA,LEU,54,,,,,, -2ALGA,SER,55,,,,,, -2ALGA,ALA,56,7.57,4.37,,,, -2ALGA,SER,57,7.88,4.53,,,, -2ALGA,VAL,58,7.58,4.38,,,, -2ALGA,PRO,59,,,,,, -2ALGA,GLY,60,8.72,,,,, -2ALGA,VAL,61,7.36,3.43,,,, -2ALGA,ASN,62,8.14,5.2,,,, -2ALGA,PRO,63,,,,,, -2ALGA,ASN,64,8.21,4.55,,,, -2ALGA,ASN,65,7.69,4.56,,,, -2ALGA,ALA,66,8.06,4.02,,,, -2ALGA,ALA,67,7.64,4.31,,,, -2ALGA,ALA,68,7.48,4.4,,,, -2ALGA,LEU,69,7.37,4.04,,,, -2ALGA,PRO,70,,,,,, -2ALGA,GLY,71,8.3,,,,, -2ALGA,LYS,72,8.17,4.17,,,, -2ALGA,CYS,73,7.79,4.79,,,, -2ALGA,GLY,74,7.93,,,,, -2ALGA,VAL,75,8.06,4.24,,,, -2ALGA,SER,76,8.41,4.48,,,, -2ALGA,ILE,77,7.83,4.48,,,, -2ALGA,PRO,78,,,,,, -2ALGA,TYR,79,6.62,4.75,,,, -2ALGA,LYS,80,8.29,4.39,,,, -2ALGA,ILE,81,,,,,, -2ALGA,SER,82,,,,,, -2ALGA,ALA,83,8.88,4.37,,,, -2ALGA,SER,84,8.13,4.55,,,, -2ALGA,THR,85,7.28,3.87,,,, -2ALGA,ASN,86,8.81,4.88,,,, -2ALGA,CYS,87,8.7,4.88,,,, -2ALGA,ALA,88,7.97,4.16,,,, -2ALGA,THR,89,7.26,4.33,,,, -2ALGA,VAL,90,7.05,3.89,,,, -2ALGA,LYS,91,7.89,4.39,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 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+24,2ALGA,30,GLY,,,,,,,,,,,,,,,,,,7.83,4.115,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +25,2ALGA,31,ILE,,,,,,,,,,,,,,,,,,8.16,3.84,1.94,,,,,,,,,,,,,,,,,,,,,,,,,,,, +26,2ALGA,32,ARG,,,,,,,,,,,,,,,,,,8.14,3.91,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +27,2ALGA,33,ASN,,,,,,,,,,,,,,,,,,8.19,4.48,,2.98,3.05,,,,,,,,,,,,,,,,,,,,,,,,,, +28,2ALGA,34,VAL,,,,,,,,,,,,,,,,,,8.03,3.51,2.24,,,,,,,,,,,,,,,0.94,,,1.16,,,,,,,,,, +29,2ALGA,35,ASN,,,,,,,,,,,,,,,,,,7.83,4.48,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +30,2ALGA,36,ASN,,,,,,,,,,,,,,,,,,8.28,4.43,,2.89,2.95,,,,,,,,,,,,,,,,,,,,,,,,,, +31,2ALGA,37,LEU,,,,,,,,,,,,,,,,,,7.89,4.25,,1.87,1.51,,,,,,,,,,,,,,,,,,,,,,,,,, +32,2ALGA,38,ALA,,,,,,,,,,,,,,,,,,7.39,4.33,1.64,,,,,,,,,,,,,,,,,,,,,,,,,,,, +33,2ALGA,39,ARG,,,,,,,,,,,,,,,,,,8.74,4.49,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +34,2ALGA,40,THR,,,,,,,,,,,,,,,,,,7.81,4.83,4.54,,,,,,,,,,,,,,,,,,,,,,,,,,,, +35,2ALGA,41,THR,,,,,,,,,,,,,,,,,,9.17,4.13,4.3,,,,,,,,,,,,,,,,,,,,,,,,,,,, +36,2ALGA,43,ASP,,,,,,,,,,,,,,,,,,7.29,4.63,,2.83,2.64,,,,,,,,,,,,,,,,,,,,,,,,,, +37,2ALGA,44,ARG,,,,,,,,,,,,,,,,,,8.56,4.0,,2.06,,,,,,,,,,,,,,,,,,,,,,,,,,, +38,2ALGA,45,GLN,,,,,,,,,,,,,,,,,,8.41,3.68,,2.05,2.63,,,,,,,,,,,,,,,,,,,,,,,,,, +39,2ALGA,46,ALA,,,,,,,,,,,,,,,,,,8.07,4.26,1.55,,,,,,,,,,,,,,,,,,,,,,,,,,,, +40,2ALGA,47,ALA,,,,,,,,,,,,,,,,,,8.63,3.65,1.37,,,,,,,,,,,,,,,,,,,,,,,,,,,, +41,2ALGA,48,CYS,,,,,,,,,,,,,,,,,,7.99,3.67,,3.23,3.05,,,,,,,,,,,,,,,,,,,,,,,,,, +42,2ALGA,49,ASN,,,,,,,,,,,,,,,,,,8.29,4.43,,2.83,2.74,,,,,,,,,,,,,,,,,,,,,,,,,, +43,2ALGA,50,CYS,,,,,,,,,,,,,,,,,,8.58,4.49,,3.0,,,,,,,,,,,,,,,,,,,,,,,,,,, +44,2ALGA,51,LEU,,,,,,,,,,,,,,,,,,8.61,4.02,,2.15,1.51,,,,,,,,,,,,,,,,,,,,,,,,,, +45,2ALGA,52,LYS,,,,,,,,,,,,,,,,,,8.55,4.04,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +46,2ALGA,53,GLN,,,,,,,,,,,,,,,,,,7.76,4.18,,2.47,2.24,,,,,,,,,,,,,,,,2.56,,,,,,,,,, +47,2ALGA,56,ALA,,,,,,,,,,,,,,,,,,7.57,4.37,1.53,,,,,,,,,,,,,,,,,,,,,,,,,,,, +48,2ALGA,57,SER,,,,,,,,,,,,,,,,,,7.88,4.53,,4.0,3.95,,,,,,,,,,,,,,,,,,,,,,,,,, +49,2ALGA,58,VAL,,,,,,,,,,,,,,,,,,7.58,4.38,2.02,,,,,,,,,,,,,,,0.99,,,0.84,,,,,,,,,, +50,2ALGA,60,GLY,,,,,,,,,,,,,,,,,,8.72,3.9,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +51,2ALGA,61,VAL,,,,,,,,,,,,,,,,,,7.36,3.43,2.16,,,,,,,,,,,,,,,0.95,,,0.79,,,,,,,,,, +52,2ALGA,62,ASN,,,,,,,,,,,,,,,,,,8.14,5.2,,3.2,2.87,,,,,,,,,,,,,,,,,,,,,,,,,, +53,2ALGA,64,ASN,,,,,,,,,,,,,,,,,,8.21,4.55,,2.83,2.11,,,,,,,,,,,,,,,,,,,,,,,,,, +54,2ALGA,65,ASN,,,,,,,,,,,,,,,,,,7.69,4.56,,3.06,2.42,,,,,,,,,,,,,,,,,,,,,,,,,, +55,2ALGA,66,ALA,,,,,,,,,,,,,,,,,,8.06,4.02,1.38,,,,,,,,,,,,,,,,,,,,,,,,,,,, +56,2ALGA,67,ALA,,,,,,,,,,,,,,,,,,7.64,4.31,1.58,,,,,,,,,,,,,,,,,,,,,,,,,,,, +57,2ALGA,68,ALA,,,,,,,,,,,,,,,,,,7.48,4.4,1.63,,,,,,,,,,,,,,,,,,,,,,,,,,,, +58,2ALGA,69,LEU,,,,,,,,,,,,,,,,,,7.37,4.04,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +59,2ALGA,71,GLY,,,,,,,,,,,,,,,,,,8.3,3.91,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +60,2ALGA,72,LYS,,,,,,,,,,,,,,,,,,8.17,4.17,,1.98,1.74,,,,,,,,,,,,,,,,,,,,,,,,,, +61,2ALGA,73,CYS,,,,,,,,,,,,,,,,,,7.79,4.79,,2.65,3.0,,,,,,,,,,,,,,,,,,,,,,,,,, +62,2ALGA,74,GLY,,,,,,,,,,,,,,,,,,7.93,3.95,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +63,2ALGA,75,VAL,,,,,,,,,,,,,,,,,,8.06,4.24,1.71,,,,,,,,,,,,,,,0.78,,,0.76,,,,,,,,,, +64,2ALGA,76,SER,,,,,,,,,,,,,,,,,,8.41,4.48,,3.69,,,,,,,,,,,,,,,,,,,,,,,,,,, +65,2ALGA,77,ILE,,,,,,,,,,,,,,,,,,7.83,4.48,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +66,2ALGA,79,TYR,,,,,,,,,,,,,,,,,,6.62,4.75,,3.07,2.9,,,,,,,,,,,,,,,,,,,,,,,,,, +67,2ALGA,80,LYS,,,,,,,,,,,,,,,,,,8.29,4.39,,1.68,1.72,,,,,,,,,,,,,,,,,,,,,,,,,, +68,2ALGA,83,ALA,,,,,,,,,,,,,,,,,,8.88,4.37,1.45,,,,,,,,,,,,,,,,,,,,,,,,,,,, +69,2ALGA,84,SER,,,,,,,,,,,,,,,,,,8.13,4.55,,3.96,,,,,,,,,,,,,,,,,,,,,,,,,,, +70,2ALGA,85,THR,,,,,,,,,,,,,,,,,,7.28,3.87,4.08,,,,,,,,,,,,,,,,,,1.18,,,,,,,,,, +71,2ALGA,86,ASN,,,,,,,,,,,,,,,,,,8.81,4.88,,3.14,2.82,,,,,,,,,,,,,,,,,,,,,,,,,, +72,2ALGA,87,CYS,,,,,,,,,,,,,,,,,,8.7,4.88,,2.83,,,,,,,,,,,,,,,,,,,,,,,,,,, +73,2ALGA,88,ALA,,,,,,,,,,,,,,,,,,7.97,4.16,1.49,,,,,,,,,,,,,,,,,,,,,,,,,,,, +74,2ALGA,89,THR,,,,,,,,,,,,,,,,,,7.26,4.33,,,,,,,,,,,,,,,,,,,1.18,,,,,,,,,, +75,2ALGA,90,VAL,,,,,,,,,,,,,,,,,,7.05,3.89,2.15,,,,,,,,,,,,,,,1.05,,,0.96,,,,,,,,,, +76,2ALGA,91,LYS,,,,,,,,,,,,,,,,,,7.89,4.39,,1.87,1.72,,,,,,,,,,,,,,,,,,,,,,,,,, diff --git a/train_model/test_targets/2ASDA.csv b/train_model/test_targets/2ASDA.csv index d0721e1..69dd8fb 100644 --- a/train_model/test_targets/2ASDA.csv +++ b/train_model/test_targets/2ASDA.csv @@ -1,342 +1,214 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2ASDA,GLY,1,,,,,, -2ASDA,ILE,2,,,,,, -2ASDA,VAL,3,8.82,,172.7,60.68,34.42,126.07 -2ASDA,LEU,4,9.1,,,54.02,,128.96 -2ASDA,PHE,5,,,,,, -2ASDA,VAL,6,,,171.05,,32.95, -2ASDA,ASP,7,8.15,,177.23,50.99,43.77,125.46 -2ASDA,PHE,8,8.31,,175.34,54.25,,124.86 -2ASDA,ASP,9,7.41,,,55.89,,123.21 -2ASDA,TYR,10,,,,,, -2ASDA,PHE,11,,,177.04,,, -2ASDA,TYR,12,8.38,,177.61,57.53,36.96,114.07 -2ASDA,ALA,13,6.69,,178.36,54.13,18.49,113.58 -2ASDA,GLN,14,8.34,,178.83,59.96,28.07,119.94 -2ASDA,VAL,15,8.2,,178.05,67.26,,117.44 -2ASDA,GLU,16,7.07,,179.74,58.87,,115.74 -2ASDA,GLU,17,7.74,,178.18,58.93,30.23,119.46 -2ASDA,VAL,18,7.96,,177.79,65.96,,119.47 -2ASDA,LEU,19,7.93,,177.97,56.43,42.28,118.24 -2ASDA,ASN,20,7.54,,,49.96,,114.6 -2ASDA,PRO,21,,,,,, -2ASDA,SER,22,,,175.4,,62.98, -2ASDA,LEU,23,8.34,,176.92,55.41,42.24,119.94 -2ASDA,LYS,24,7.13,,,58.5,,116.98 -2ASDA,GLY,25,,,174.37,,, -2ASDA,LYS,26,7.48,,,60.27,,119.97 -2ASDA,PRO,27,,,175.09,62.53,30.57, -2ASDA,VAL,28,7.84,,173.82,61.77,,125.69 -2ASDA,VAL,29,8.72,,174.51,60.9,,127.01 -2ASDA,VAL,30,8.81,,176.94,61.89,,127.39 -2ASDA,CYS,31,9.39,,172.67,58.83,31.37,127.14 -2ASDA,VAL,32,8.78,,,60.93,,121.48 -2ASDA,PHE,33,,,,,, -2ASDA,SER,34,,,,,, -2ASDA,GLY,35,,,,,, -2ASDA,ARG,36,,,174.28,,30.77, -2ASDA,PHE,37,7.62,,,57.68,,125.85 -2ASDA,GLU,38,,,,,, -2ASDA,ASP,39,,,175.14,,40.7, -2ASDA,SER,40,7.91,,,58.34,,115.38 -2ASDA,GLY,41,,,173.52,,, -2ASDA,ALA,42,8.35,,176.41,50.52,22.47,123.02 -2ASDA,VAL,43,8.56,,176.64,64.32,31.56,120.55 -2ASDA,ALA,44,9.9,,177.73,53.77,19.63,133.84 -2ASDA,THR,45,7.77,,,62.18,,109.39 -2ASDA,ALA,46,,,181.84,,17.75, -2ASDA,ASN,47,8.78,,,58.93,,118.3 -2ASDA,TYR,48,,,177.35,,37.41, -2ASDA,GLU,49,8.08,,,59.79,,118.86 -2ASDA,ALA,50,,,178.38,,17.84, -2ASDA,ARG,51,8.23,,178.52,59.21,28.34,114.94 -2ASDA,LYS,52,7.64,,177.46,58.94,31.37,120.42 -2ASDA,PHE,53,7.17,,175.61,58.59,40.21,115.51 -2ASDA,GLY,54,7.79,,174.35,44.77,,104.69 -2ASDA,VAL,55,7.0,,172.79,64.2,30.56,119.74 -2ASDA,LYS,56,6.36,,,53.75,,121.53 -2ASDA,ALA,57,,,178.74,,18.74, -2ASDA,GLY,58,8.74,,174.84,45.14,,108.83 -2ASDA,ILE,59,7.2,,,59.62,,116.59 -2ASDA,PRO,60,,,178.71,62.79,32.92, -2ASDA,ILE,61,8.25,,177.66,65.17,,126.48 -2ASDA,VAL,62,8.2,,177.78,65.53,31.14,115.14 -2ASDA,GLU,63,6.73,,179.12,58.2,29.28,118.48 -2ASDA,ALA,64,7.91,,,55.58,,123.33 -2ASDA,LYS,65,,,178.03,,32.33, -2ASDA,LYS,66,7.01,,178.27,58.61,32.34,117.1 -2ASDA,ILE,67,7.17,,176.13,63.34,39.33,117.26 -2ASDA,LEU,68,8.45,,,51.29,,119.08 -2ASDA,PRO,69,,,,,, -2ASDA,ASN,70,,,176.12,,38.82, -2ASDA,ALA,71,8.94,,174.12,51.39,18.78,125.22 -2ASDA,VAL,72,7.87,,174.5,62.68,,119.7 -2ASDA,TYR,73,8.31,,,57.71,,127.31 -2ASDA,LEU,74,,,,,, -2ASDA,PRO,75,,,,,, -2ASDA,MET,76,,,,,, -2ASDA,ARG,77,,,,,, -2ASDA,LYS,78,,,,,, -2ASDA,GLU,79,,,179.51,,28.23, -2ASDA,VAL,80,6.86,,178.36,65.5,30.82,120.0 -2ASDA,TYR,81,6.89,,179.28,57.76,36.07,120.02 -2ASDA,GLN,82,8.8,,180.87,59.04,28.34,118.02 -2ASDA,GLN,83,7.65,,179.03,58.94,27.89,120.41 -2ASDA,VAL,84,7.73,,177.98,66.98,31.72,119.0 -2ASDA,SER,85,8.61,,177.15,61.84,63.37,112.11 -2ASDA,SER,86,8.62,,177.04,62.46,,113.15 -2ASDA,ARG,87,7.51,,180.55,60.99,30.49,119.87 -2ASDA,ILE,88,8.1,,178.24,66.45,,121.85 -2ASDA,MET,89,9.32,,179.31,58.21,30.3,118.54 -2ASDA,ASN,90,7.79,,178.08,56.15,37.95,116.08 -2ASDA,LEU,91,7.55,,179.11,58.31,41.19,123.19 -2ASDA,LEU,92,7.73,,,57.78,,117.87 -2ASDA,ARG,93,,,177.5,,30.05, -2ASDA,GLU,94,7.4,,179.22,58.29,29.05,116.55 -2ASDA,TYR,95,7.76,,176.61,60.85,39.43,116.73 -2ASDA,SER,96,7.21,,,57.97,,109.28 -2ASDA,GLU,97,,,177.6,,29.26, -2ASDA,LYS,98,8.19,,174.01,55.37,31.75,123.55 -2ASDA,ILE,99,7.58,,174.02,58.53,,121.63 -2ASDA,GLU,100,9.27,,175.37,54.73,32.15,129.12 -2ASDA,ILE,101,8.81,,174.96,62.06,,129.3 -2ASDA,ALA,102,9.76,,,52.52,,119.08 -2ASDA,SER,103,,,177.79,,, -2ASDA,ILE,104,7.94,,173.81,62.46,38.8,118.24 -2ASDA,ASP,105,8.0,,173.54,50.68,41.03,116.51 -2ASDA,GLU,106,6.34,,175.06,54.99,30.81,114.32 -2ASDA,ALA,107,8.06,,174.54,51.03,23.15,122.53 -2ASDA,TYR,108,8.95,,175.36,57.24,41.4,116.92 -2ASDA,LEU,109,10.0,,175.57,54.91,45.21,124.12 -2ASDA,ASP,110,8.27,,178.82,53.85,,122.71 -2ASDA,ILE,111,8.23,,176.48,60.75,40.09,120.52 -2ASDA,SER,112,8.84,,,62.65,,119.93 -2ASDA,ASP,113,,,176.61,,40.66, -2ASDA,LYS,114,7.86,,176.47,55.49,34.33,117.19 -2ASDA,VAL,115,7.26,,175.12,58.26,,109.11 -2ASDA,ARG,116,8.9,,176.47,56.77,31.64,118.49 -2ASDA,ASP,117,7.25,,,52.58,,113.68 -2ASDA,TYR,118,,,178.37,,38.4, -2ASDA,ARG,119,8.19,,179.44,59.52,28.86,123.9 -2ASDA,GLU,120,8.7,,180.74,59.59,30.22,120.49 -2ASDA,ALA,121,8.11,,177.7,55.6,19.62,120.92 -2ASDA,TYR,122,8.28,,176.48,61.85,38.12,120.01 -2ASDA,ASN,123,7.73,,178.49,56.3,37.81,117.05 -2ASDA,LEU,124,8.05,,178.71,57.89,41.99,123.76 -2ASDA,GLY,125,8.61,,174.97,47.9,,107.0 -2ASDA,LEU,126,7.97,,179.04,57.84,,121.44 -2ASDA,GLU,127,7.65,,179.11,59.98,,121.61 -2ASDA,ILE,128,8.23,,177.79,66.25,,120.52 -2ASDA,LYS,129,7.93,,175.9,60.01,31.13,118.24 -2ASDA,ASN,130,8.36,,177.6,56.37,37.96,118.89 -2ASDA,LYS,131,8.63,,180.01,58.95,31.71,122.89 -2ASDA,ILE,132,8.23,,178.6,66.36,41.93,119.02 -2ASDA,LEU,133,7.65,,180.21,58.43,,121.61 -2ASDA,GLU,134,8.28,,178.55,59.52,29.84,119.75 -2ASDA,LYS,135,8.2,,178.46,58.06,33.31,115.14 -2ASDA,GLU,136,8.2,,175.92,54.45,30.9,113.94 -2ASDA,LYS,137,7.66,,173.97,57.76,28.44,112.88 -2ASDA,ILE,138,6.28,,175.72,57.11,40.59,114.44 -2ASDA,THR,139,10.11,,174.2,61.45,,118.35 -2ASDA,VAL,140,7.43,,173.86,58.12,,112.78 -2ASDA,THR,141,8.92,,173.22,62.2,70.42,118.57 -2ASDA,VAL,142,7.73,,174.77,59.73,,125.59 -2ASDA,GLY,143,9.4,,173.31,44.08,,114.57 -2ASDA,ILE,144,8.56,,175.94,59.85,,123.96 -2ASDA,SER,145,8.69,,175.01,57.37,63.45,117.47 -2ASDA,LYS,146,8.81,,174.96,55.98,32.15,116.51 -2ASDA,ASN,147,7.57,,,52.03,,110.86 -2ASDA,LYS,148,,,177.67,,32.34, -2ASDA,VAL,149,7.17,,177.97,66.35,,118.83 -2ASDA,PHE,150,8.1,,177.76,61.42,39.44,115.49 -2ASDA,ALA,151,7.92,,178.15,55.76,18.21,123.31 -2ASDA,LYS,152,7.31,,178.37,59.11,29.53,119.43 -2ASDA,ILE,153,7.79,,177.81,65.57,,119.8 -2ASDA,ALA,154,8.06,,178.66,55.66,17.36,120.51 -2ASDA,ALA,155,7.48,,179.93,54.78,18.48,118.55 -2ASDA,ASP,156,8.56,,179.58,57.79,40.14,119.47 -2ASDA,MET,157,7.92,,177.03,57.95,33.53,116.33 -2ASDA,ALA,158,7.59,,176.34,51.68,21.08,121.87 -2ASDA,LYS,159,7.28,,,54.82,,118.47 -2ASDA,PRO,160,,,,,, -2ASDA,ASN,161,,,176.76,,36.83, 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+210,2ASDA,248,LEU,179.09,57.674,43.45,,,,,,,,,,,,,,,7.557,,,,,,,,,,,,,,,,,,,,,,,,,,122.423,,,, +211,2ASDA,249,ALA,177.577,54.377,18.549,,,,,,,,,,,,,,,8.158,,,,,,,,,,,,,,,,,,,,,,,,,,119.739,,,, +212,2ASDA,250,ARG,,56.496,,,,,,,,,,,,,,,,7.827,,,,,,,,,,,,,,,,,,,,,,,,,,113.095,,,, diff --git a/train_model/test_targets/2B59A.csv b/train_model/test_targets/2B59A.csv index 8a0c789..e098308 100644 --- a/train_model/test_targets/2B59A.csv +++ b/train_model/test_targets/2B59A.csv @@ -1,167 +1,171 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2B59A,LYS,17,,4.38,175.82,53.06,, -2B59A,ALA,18,8.28,4.3,174.57,52.68,19.42,124.28 -2B59A,SER,19,8.37,5.16,174.63,58.17,64.75,118.2 -2B59A,SER,20,9.03,5.7,171.78,57.75,66.78,117.5 -2B59A,ILE,21,8.71,5.12,171.61,59.44,42.05,117.97 -2B59A,GLU,22,8.87,5.69,,54.03,,124.28 -2B59A,LEU,23,7.56,5.26,173.85,54.02,45.0,124.98 -2B59A,LYS,24,8.26,4.76,174.91,54.2,37.15,124.74 -2B59A,PHE,25,9.04,5.42,176.73,57.75,41.37,122.87 -2B59A,ASP,26,9.35,4.34,176.03,56.31,40.02,122.87 -2B59A,ARG,27,8.12,4.59,173.56,54.88,33.44,118.67 -2B59A,ASN,28,8.17,4.64,173.11,52.18,39.6,114.23 -2B59A,LYS,29,7.09,4.39,174.23,54.79,36.56,113.07 -2B59A,GLY,30,7.16,,174.57,45.59,,104.66 -2B59A,GLU,31,8.61,4.52,176.36,53.36,31.41,118.2 -2B59A,VAL,32,8.61,3.3,178.14,66.02,31.07,119.6 -2B59A,GLY,33,9.28,,176.12,44.92,,117.27 -2B59A,ASP,34,8.36,4.56,178.07,54.71,,121.71 -2B59A,ILE,35,8.4,4.52,176.17,60.62,39.51,118.2 -2B59A,LEU,36,8.92,4.69,176.54,53.78,43.23,129.41 -2B59A,ILE,37,9.58,4.7,176.6,60.53,37.82,122.87 -2B59A,GLY,38,9.82,,171.54,44.66,,118.9 -2B59A,THR,39,8.92,4.72,174.0,62.73,69.82,121.71 -2B59A,VAL,40,9.24,5.33,175.32,60.36,32.0,130.48 -2B59A,ARG,41,9.14,5.18,174.46,54.54,34.87,127.55 -2B59A,ILE,42,8.61,4.97,,58.84,40.36,113.07 -2B59A,ASN,43,8.96,4.96,172.54,52.43,42.3, -2B59A,ASN,44,8.71,3.95,173.49,53.61,37.4,120.77 -2B59A,ILE,45,9.29,4.13,174.23,57.41,33.6,123.11 -2B59A,LYS,46,7.92,3.82,177.22,56.9,31.49,126.85 -2B59A,ASN,47,8.8,4.88,173.93,53.1,35.04,118.67 -2B59A,PHE,48,6.77,4.48,174.1,59.77,39.34,115.87 -2B59A,ALA,49,9.35,4.52,174.39,51.33,22.17,126.61 -2B59A,GLY,50,6.45,,,46.44,,103.01 -2B59A,PHE,51,9.01,6.13,174.75,56.48,44.66, -2B59A,GLN,52,9.45,5.06,170.55,56.73,31.92,120.54 -2B59A,VAL,53,8.58,5.34,171.59,59.35,31.92,118.2 -2B59A,ASN,54,8.63,5.71,173.54,53.61,,122.64 -2B59A,ILE,55,8.75,4.92,173.94,59.94,42.64,127.31 -2B59A,VAL,56,9.1,5.77,174.67,59.35,35.21,122.17 -2B59A,TYR,57,9.16,4.9,172.22,54.54,41.96,121.94 -2B59A,ASP,58,9.99,4.99,,50.32,41.24,121.01 -2B59A,PRO,59,,4.42,177.73,63.4,32.2, -2B59A,LYS,60,8.36,4.32,177.68,56.48,31.75,116.8 -2B59A,VAL,61,7.92,4.1,173.67,64.75,34.96,120.07 -2B59A,LEU,62,8.42,5.44,,52.77,47.36,118.44 -2B59A,MET,63,8.52,5.04,,,, -2B59A,ALA,64,7.82,4.27,177.24,51.67,16.89, -2B59A,VAL,65,8.83,4.92,174.05,58.25,,118.67 -2B59A,ASP,66,8.91,4.91,,52.18,42.72,124.04 -2B59A,PRO,67,,4.06,176.07,64.33,32.0, -2B59A,GLU,68,8.88,4.41,178.42,57.75,30.65,117.97 -2B59A,THR,69,8.17,4.42,176.82,61.72,71.17,107.24 -2B59A,GLY,70,8.43,,173.35,45.59,,110.96 -2B59A,LYS,71,7.6,4.19,177.13,56.65,32.93,119.84 -2B59A,GLU,72,9.36,4.41,177.08,57.83,29.64,125.45 -2B59A,PHE,73,8.43,4.44,176.69,58.0,39.6,123.61 -2B59A,THR,74,9.04,4.78,176.59,59.77,71.34,112.13 -2B59A,SER,75,9.15,4.71,,61.55,,115.87 -2B59A,SER,76,7.81,4.84,175.32,57.33,64.5, -2B59A,THR,77,7.23,3.74,171.17,64.84,69.82,120.07 -2B59A,PHE,78,8.7,4.62,,54.96,41.54,130.58 -2B59A,PRO,79,,,,,, -2B59A,PRO,80,,,174.29,62.47,33.27, -2B59A,GLY,81,8.23,,175.0,46.1,,100.69 -2B59A,ARG,82,7.57,,176.36,55.81,29.81,115.4 -2B59A,THR,83,9.25,4.61,,60.78,69.9,108.16 -2B59A,VAL,84,7.05,4.87,173.85,58.59,35.6, -2B59A,LEU,85,9.7,3.86,177.62,54.96,37.83,116.33 -2B59A,LYS,86,8.96,4.48,176.43,55.38,33.18,115.87 -2B59A,ASN,87,8.5,4.6,176.38,53.53,,121.24 -2B59A,ASN,88,8.78,4.26,177.33,55.97,38.33,124.98 -2B59A,ALA,89,8.24,3.97,178.85,54.12,17.48,121.24 -2B59A,TYR,90,6.79,5.2,176.67,54.62,35.29,112.83 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-2B59A,SER,112,8.39,4.52,176.37,59.69,64.33,117.04 -2B59A,TYR,113,8.31,5.43,176.33,53.7,35.8,126.38 -2B59A,ILE,114,7.41,4.03,177.38,64.58,37.4,116.8 -2B59A,ALA,115,8.54,3.99,180.57,55.13,17.82,123.34 -2B59A,GLY,116,6.51,,174.86,46.77,,103.96 -2B59A,TYR,117,6.69,4.01,176.88,57.66,,124.28 -2B59A,LYS,118,8.21,4.0,178.81,58.51,31.83,120.31 -2B59A,GLU,119,7.47,3.7,178.5,58.68,29.3,117.74 -2B59A,THR,120,7.43,4.11,177.14,64.84,69.73,110.73 -2B59A,GLY,121,7.26,,173.81,46.44,,106.76 -2B59A,VAL,122,8.12,4.42,174.06,61.71,33.1,122.41 -2B59A,ALA,123,8.7,4.63,,51.42,20.1,129.18 -2B59A,GLU,124,8.56,4.62,174.17,55.55,28.96,124.51 -2B59A,GLU,125,7.42,4.56,176.22,57.16,32.25,115.87 -2B59A,SER,126,7.28,4.85,172.3,56.48,67.37,108.39 -2B59A,GLY,127,8.33,,170.82,44.58,,108.63 -2B59A,ILE,128,7.98,4.21,177.12,61.54,39.6,119.14 -2B59A,ILE,129,8.96,4.56,173.76,61.38,37.79,119.61 -2B59A,ALA,130,7.4,4.21,174.35,52.94,23.22,119.14 -2B59A,LYS,131,8.38,5.07,173.51,54.96,35.57,120.54 -2B59A,ILE,132,8.8,3.92,175.04,60.45,42.39,119.14 -2B59A,GLY,133,7.73,,171.66,43.99,,113.3 -2B59A,PHE,134,9.55,4.97,174.02,56.65,41.37,122.18 -2B59A,LYS,135,9.62,,176.36,54.96,34.7,126.61 -2B59A,ILE,136,8.72,3.95,,63.4,37.99,126.84 -2B59A,LEU,137,9.54,4.48,177.83,55.55,42.38, -2B59A,GLN,138,7.57,4.52,173.27,54.37,,113.3 -2B59A,LYS,139,8.7,4.05,174.12,55.64,29.72,121.47 -2B59A,LYS,140,7.01,4.42,173.79,54.12,36.05,124.98 -2B59A,SER,141,8.53,4.78,174.11,59.69,62.81,117.97 -2B59A,THR,142,8.42,4.65,169.51,61.46,,118.9 -2B59A,ALA,143,7.94,5.18,177.01,50.4,22.21,124.04 -2B59A,VAL,144,8.44,4.6,174.58,61.54,33.27,127.31 -2B59A,LYS,145,8.28,4.98,176.6,54.53,36.3,121.23 -2B59A,PHE,146,9.61,5.37,177.75,58.59,39.43,121.94 -2B59A,GLN,147,8.65,4.6,175.38,55.04,34.53,125.45 -2B59A,ASP,148,8.52,4.4,175.11,55.55,42.38,124.28 -2B59A,THR,149,9.18,4.76,174.58,58.34,69.31,114.7 -2B59A,LEU,150,8.59,4.09,,57.66,,129.92 -2B59A,SER,151,8.02,4.37,173.9,59.18,62.9,111.2 -2B59A,MET,152,7.71,4.91,,53.27,34.96,120.54 -2B59A,PRO,153,,4.49,178.58,63.91,31.16, -2B59A,GLY,154,8.86,,173.98,45.51,,110.5 -2B59A,ALA,155,7.28,4.51,176.43,51.84,,121.47 -2B59A,ILE,156,8.79,4.24,175.98,60.78,37.4,119.84 -2B59A,SER,157,9.46,4.78,,57.58,63.23,126.38 -2B59A,GLY,158,8.17,,172.52,46.27,,100.23 -2B59A,THR,159,7.55,5.12,172.12,59.18,73.28,107.46 -2B59A,GLN,160,8.89,4.79,,55.64,33.27,123.11 -2B59A,LEU,161,8.86,5.3,174.22,52.94,44.58, -2B59A,PHE,162,8.57,5.48,175.67,56.23,43.57,118.67 -2B59A,ASP,163,9.22,5.44,180.18,52.01,43.73,120.77 -2B59A,TRP,164,8.13,,174.22,56.23,28.2,114.47 -2B59A,ASP,165,8.83,5.08,177.2,55.13,42.05,118.2 -2B59A,GLY,166,8.75,,,45.25,,110.5 -2B59A,GLU,167,8.38,4.6,175.96,54.96,,120.54 -2B59A,VAL,168,8.55,4.07,176.97,63.15,32.68,121.24 -2B59A,ILE,169,8.86,,,61.46,39.85,131.28 -2B59A,THR,170,8.42,4.72,175.43,60.03,71.17, -2B59A,GLY,171,8.38,,,46.6,,106.53 -2B59A,TYR,172,6.57,4.79,,,, -2B59A,GLU,173,8.3,4.46,,,, -2B59A,VAL,174,8.49,4.39,,,, -2B59A,ILE,175,9.27,4.38,,,, -2B59A,GLN,176,8.37,,,,, -2B59A,PRO,177,,4.9,,,, -2B59A,ASP,178,8.18,4.54,,,, -2B59A,VAL,179,8.36,3.77,,,, -2B59A,LEU,180,8.43,4.44,,,, -2B59A,SER,181,8.41,4.67,,,, -2B59A,LEU,182,7.36,4.1,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,2B59A,17,LYS,175.41,53.44,33.24,29.53,,,41.01,,,,25.19,,,,,,,,4.38,,1.84,1.74,,1.64,,,,,,2.99,,,,,,,,1.44,,,,,,,,,, +1,2B59A,18,ALA,174.16,53.06,19.8,,,,,,,,,,,,,,,8.28,4.3,1.41,,,,,,,,,,,,,,,,,,,,,,,,123.45,,,, +2,2B59A,19,SER,174.22,58.55,65.13,,,,,,,,,,,,,,,8.37,5.16,,3.98,3.86,,,,,,,,,,,,,,,,,,,,,,117.37,,,, +3,2B59A,20,SER,171.37,58.13,67.16,,,,,,,,,,,,,,,9.03,5.7,,4.04,3.78,,,,,,,,,,,,,,,,,,,,,,116.67,,,, +4,2B59A,21,ILE,171.2,59.82,42.43,,14.68,,,,,,,28.43,17.29,,,,,8.71,5.12,1.19,,,0.37,,,,,,,,,,,,,1.5,,0.75,,,,,,117.14,,,, +5,2B59A,22,GLU,,54.41,32.8,173.41,,,,,,,36.1,,,,,,,8.87,5.69,,2.27,2.01,,,,,,,,,,,,,,,,1.87,,,,,,123.45,,,, +6,2B59A,23,LEU,173.44,54.4,45.38,,25.56,23.21,,,,,28.27,,,,,,,7.56,5.26,,1.44,1.19,0.24,0.24,,,,,,,,,,0.99,,,,,,,,,,124.15,,,, +7,2B59A,24,LYS,174.5,54.58,37.53,29.37,,,42.24,,,,25.27,,,,,,,8.26,4.76,,1.8,1.69,,1.67,,,,,,2.96,,,,,,,,1.41,,,,,,123.91,,,, +8,2B59A,25,PHE,176.32,58.13,41.75,,,,,,,,,,,,,,,9.04,5.42,,3.29,2.84,7.25,,,,,,,,,,,,,,,,,,,,,122.04,,,, +9,2B59A,26,ASP,175.62,56.69,40.4,,,,,,,,,,,,,,,9.35,4.34,,2.87,,,,,,,,,,,,,,,,,,,,,,,122.04,,,, +10,2B59A,27,ARG,173.15,55.26,33.82,44.37,,,,,,,26.53,,,,,,,8.12,4.59,,2.07,,,,,,3.27,,,,,,,,,,,1.8,,,,,,117.84,,,, +11,2B59A,28,ASN,172.7,52.56,39.98,,,,,,,,,,,,,,,8.17,4.64,,2.92,2.81,,,,,,,,,,,,,,,,,,,,,,113.4,,,, +12,2B59A,29,LYS,173.82,55.17,36.94,29.22,,,42.09,,,,24.16,,,,,,,7.09,4.39,,1.83,1.66,,1.66,,,,,,2.94,,,,,,,,1.36,,,,,,112.24,,,, +13,2B59A,30,GLY,174.16,45.97,,,,,,,,,,,,,,,,7.16,3.955,,,,,,,,,,,,,,,,,,,,,,,,,103.83,,,, +14,2B59A,31,GLU,175.95,53.74,31.79,,,,,,,,35.85,,,,,,,8.61,4.52,,2.23,1.67,,,,,,,,,,,,,,,,2.47,,,,,,117.37,,,, +15,2B59A,32,VAL,177.73,66.4,31.45,,,,,,,,,23.13,21.16,,,,,8.61,3.3,1.95,,,,,,,,,,,,,,,0.92,,,0.92,,,,,,118.77,,,, +16,2B59A,33,GLY,175.71,45.3,,,,,,,,,,,,,,,,9.28,3.95,,,,,,,,,,,,,,,,,,,,,,,,,116.44,,,, +17,2B59A,34,ASP,177.66,55.09,41.67,,,,,,,,,,,,,,,8.36,4.56,,3.12,2.5,,,,,,,,,,,,,,,,,,,,,,120.88,,,, +18,2B59A,35,ILE,175.76,61.0,39.89,,13.5,,,,,,,28.35,18.0,,,,,8.4,4.52,1.7,,,0.83,,,,,,,,,,,,,1.66,,0.61,,,,,,117.37,,,, +19,2B59A,36,LEU,176.13,54.16,43.61,,22.82,22.26,,,,,25.98,,,,,,,8.92,4.69,,1.93,1.68,0.64,0.58,,,,,,,,,,1.64,,,,,,,,,,128.58,,,, +20,2B59A,37,ILE,176.19,60.91,38.2,,12.22,,,,,,,,17.52,,,,,9.58,4.7,1.86,,,0.8,,,,,,,,,,,,,1.6,1.07,0.67,,,,,,122.04,,,, +21,2B59A,38,GLY,171.13,45.04,,,,,,,,,,,,,,,,9.82,3.355,,,,,,,,,,,,,,,,,,,,,,,,,118.07,,,, 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+143,2B59A,161,LEU,173.81,53.32,44.96,,25.11,23.92,,,,,27.4,,,,,,,8.86,5.3,,1.59,1.48,0.03,0.8,,,,,,,,,,1.54,,,,,,,,,,125.32,,,, +144,2B59A,162,PHE,175.26,56.61,43.95,,,,,,,,,,,,,,,8.57,5.48,,3.08,2.37,6.82,,,,,,7.19,,,,,,,,,,,,,,,117.84,,,, +145,2B59A,163,ASP,179.77,52.39,44.11,,,,,,,,,,,,,,,9.22,5.44,,3.08,2.64,,,,,,,,,,,,,,,,,,,,,,119.94,,,, +146,2B59A,164,TRP,173.81,56.61,28.58,,,,,,,,,,,,,,,8.13,,,,,,,,,,,10.02,,,,,,,,,,,,,,,113.64,,,128.76, +147,2B59A,165,ASP,176.79,55.51,42.43,,,,,,,,,,,,,,,8.83,5.08,,3.03,2.97,,,,,,,,,,,,,,,,,,,,,,117.37,,,, +148,2B59A,166,GLY,,45.63,,,,,,,,,,,,,,,,8.75,4.045,,,,,,,,,,,,,,,,,,,,,,,,,109.67,,,, +149,2B59A,167,GLU,175.55,55.34,31.03,,,,,,,,36.17,,,,,,,8.38,4.6,,2.13,,,,,,,,,,,,,,,,,2.28,,,,,,119.71,,,, +150,2B59A,168,VAL,176.56,63.53,33.06,,,,,,,,,22.5,21.7,,,,,8.55,4.07,1.95,,,,,,,,,,,,,,,0.96,,,0.96,,,,,,120.41,,,, +151,2B59A,169,ILE,174.93,61.84,40.23,,11.29,,,,,,,28.09,17.53,,,,,8.86,,1.58,,,,,,,,,,,,,,,,,,,,,,,,130.45,,,, +152,2B59A,170,THR,175.02,60.41,71.55,,,,,,,,,,21.55,,,,,8.42,4.72,4.24,,,,,,,,,,,,,,,,,,1.17,,,,,,114.8,,,, +153,2B59A,171,GLY,172.99,46.98,,,,,,,,,,,,,,,,8.38,3.895,,,,,,,,,,,,,,,,,,,,,,,,,105.7,,,, +154,2B59A,172,TYR,172.66,54.33,40.32,,,,,,,,,,,,,,,6.57,4.79,,2.65,2.44,6.59,,,,,,,,,,,,,,,,,,,,,113.64,,,, +155,2B59A,173,GLU,,55.42,32.46,,,,,,,,36.64,,,,,,,8.3,4.46,,1.93,,,,,,,,,,,,,,,,,2.36,2.45,,,,,119.01,,,, +156,2B59A,174,VAL,175.1,62.35,32.55,,,,,,,,,21.87,21.87,,,,,8.49,4.39,2.0,,,,,,,,,,,,,,,0.8,,,0.73,,,,,,123.45,,,, +157,2B59A,175,ILE,175.05,61.84,37.61,,12.71,,,,,,,26.45,17.37,,,,,9.27,4.38,1.98,,,0.8,,,,,,,,,,,,,1.57,1.57,0.98,,,,,,129.99,,,, +158,2B59A,176,GLN,,53.82,27.74,,,,,,,,,,,,,,,8.37,,,,,,,,,,,,,,,,,,,,,,,,,,124.85,,,, +159,2B59A,177,PRO,177.21,62.77,32.38,,,,,,,,,,,,,,,,4.9,,2.54,2.27,,,,,,,,,,,,,,,,1.97,,,,,,,,,, +160,2B59A,178,ASP,176.66,54.83,41.75,,,,,,,,,,,,,,,8.18,4.54,,2.87,2.66,,,,,,,,,,,,,,,,,,,,,,119.94,,,, +161,2B59A,179,VAL,175.1,64.46,33.22,,,,,,,,,22.55,20.78,,,,,8.36,3.77,1.91,,,,,,,,,,,,,,,1.0,,,0.87,,,,,,120.41,,,, +162,2B59A,180,LEU,176.14,53.99,41.41,,25.74,23.1,,,,,26.38,,,,,,,8.43,4.44,,1.85,0.84,0.09,0.29,,,,,,,,,,1.34,,,,,,,,,,125.55,,,, +163,2B59A,181,SER,175.25,56.78,61.84,,,,,,,,,,,,,,,8.41,4.67,,3.89,3.83,,,,,,,,,,,,,,,,,,,,,,123.91,,,, +164,2B59A,182,LEU,177.2,55.93,42.0,,25.84,23.45,,,,,26.29,,,,,,,7.36,4.1,,1.73,1.61,0.92,0.73,,,,,,,,,,1.48,,,,,,,,,,117.14,,,, +165,2B59A,183,GLY,173.73,45.21,,,,,,,,,,,,,,,,8.03,3.925,,,,,,,,,,,,,,,,,,,,,,,,,103.13,,,, +166,2B59A,184,ASP,174.58,55.0,41.75,,,,,,,,,,,,,,,8.36,4.54,,3.01,2.49,,,,,,,,,,,,,,,,,,,,,,120.88,,,, +167,2B59A,185,GLU,,55.0,30.35,,,,,,,,,,,,,,,8.18,,,,,,,,,,,,,,,,,,,,,,,,,,119.01,,,, +168,2B59A,186,PRO,175.18,63.78,32.13,,,,,,,,27.4,,,,,,,,4.4,,2.19,1.98,,,,,,,,,,,,,,,,1.92,,,,,,,,,, +169,2B59A,187,PHE,,59.22,40.65,,,,,,,,,,,,,,,7.5,4.45,,3.08,3.02,,,,,,,,,,,,,,,,,,,,,,123.21,,,, diff --git a/train_model/test_targets/2BC5C.csv b/train_model/test_targets/2BC5C.csv index da5f0b8..f677157 100644 --- a/train_model/test_targets/2BC5C.csv +++ b/train_model/test_targets/2BC5C.csv @@ -1,107 +1,105 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2BC5C,ALA,1,,4.18,,,, -2BC5C,ASP,2,8.98,4.68,,,,119.8 -2BC5C,LEU,3,8.76,4.09,,,,122.2 -2BC5C,GLU,4,8.77,4.1,,,,117.4 -2BC5C,ASP,5,8.06,4.52,,,,119.7 -2BC5C,ASN,6,8.08,4.61,,,,117.7 -2BC5C,MET,7,8.67,4.55,,,,118.1 -2BC5C,GLU,8,8.35,4.28,,,,122.1 -2BC5C,THR,9,8.43,4.12,,,,117.4 -2BC5C,LEU,10,8.24,4.06,,,,122.6 -2BC5C,ASN,11,8.14,4.46,,,,117.3 -2BC5C,ASP,12,9.32,4.43,,,,119.4 -2BC5C,ASN,13,7.94,4.58,,,,116.7 -2BC5C,LEU,14,8.15,4.15,,,,122.9 -2BC5C,LYS,15,7.42,4.17,,,,117.8 -2BC5C,VAL,16,7.3,3.6,,,,118.4 -2BC5C,ILE,17,7.97,3.43,,,,119.0 -2BC5C,GLU,18,8.05,3.98,,,,117.3 -2BC5C,LYS,19,7.26,4.48,,,,114.7 -2BC5C,ALA,20,7.37,4.2,,,,123.3 -2BC5C,ASP,21,8.83,4.85,,,,115.9 -2BC5C,ASN,22,7.73,5.01,,,,112.2 -2BC5C,ALA,23,9.13,3.83,,,,121.9 -2BC5C,ALA,24,8.53,4.09,,,,121.6 -2BC5C,GLN,25,8.16,4.19,,,,116.9 -2BC5C,VAL,26,7.26,3.55,,,,117.7 -2BC5C,LYS,27,8.86,3.78,,,,119.1 -2BC5C,ASP,28,8.31,4.4,,,,120.3 -2BC5C,ALA,29,7.64,4.25,,,,121.1 -2BC5C,LEU,30,8.63,4.18,,,,117.6 -2BC5C,THR,31,8.42,3.82,,,,116.1 -2BC5C,LYS,32,7.76,4.15,,,,122.6 -2BC5C,MET,33,8.5,3.78,,,,118.7 -2BC5C,ARG,34,8.7,3.7,,,,120.4 -2BC5C,ALA,35,7.3,4.13,,,,117.2 -2BC5C,ALA,36,7.74,4.2,,,,120.4 -2BC5C,ALA,37,8.6,3.92,,,,120.2 -2BC5C,LEU,38,7.86,3.98,,,,115.7 -2BC5C,ASP,39,7.82,4.42,,,,119.5 -2BC5C,ALA,40,8.38,3.82,,,,123.4 -2BC5C,GLN,41,7.09,3.36,,,,112.7 -2BC5C,LYS,42,7.12,4.33,,,,113.9 -2BC5C,ALA,43,7.83,4.45,,,,123.5 -2BC5C,THR,44,8.21,4.37,,,,113.9 -2BC5C,PRO,45,,,,,, -2BC5C,PRO,46,,4.35,,,, -2BC5C,LYS,47,8.59,4.23,,,,114.4 -2BC5C,LEU,48,7.89,4.55,,,,117.6 -2BC5C,GLU,49,,3.98,,,, -2BC5C,ASP,50,8.5,4.7,,,,116.0 -2BC5C,LYS,51,7.77,4.55,,,,119.4 -2BC5C,SER,52,8.85,4.79,,,,116.9 -2BC5C,PRO,53,,,,,, -2BC5C,ASP,54,8.05,4.83,,,,113.6 -2BC5C,SER,55,7.9,4.64,,,,116.3 -2BC5C,PRO,56,,4.0,,,, -2BC5C,GLU,57,9.62,4.22,,,,116.3 -2BC5C,MET,58,,,,,, -2BC5C,TRP,59,,,,,, -2BC5C,ASP,60,,,,,, -2BC5C,PHE,61,8.23,4.4,,,,121.2 -2BC5C,ARG,62,8.73,4.05,,,,117.1 -2BC5C,HIS,63,8.85,4.71,,,,118.7 -2BC5C,GLY,64,8.1,,,,,105.3 -2BC5C,PHE,65,7.1,4.2,,,,117.0 -2BC5C,ASP,66,7.7,4.5,,,,121.3 -2BC5C,ILE,67,7.66,3.69,,,,119.8 -2BC5C,LEU,68,7.46,4.26,,,,120.6 -2BC5C,VAL,69,8.78,3.48,,,,118.4 -2BC5C,GLY,70,7.94,,,,,105.5 -2BC5C,GLN,71,7.99,4.23,,,,120.6 -2BC5C,ILE,72,8.77,3.56,,,,123.0 -2BC5C,ASP,73,9.09,4.65,,,,121.4 -2BC5C,ASP,74,8.21,4.53,,,,122.0 -2BC5C,ALA,75,7.96,4.13,,,,122.9 -2BC5C,LEU,76,9.27,3.88,,,,121.0 -2BC5C,LYS,77,7.94,4.09,,,,120.0 -2BC5C,LEU,78,7.12,4.15,,,,117.1 -2BC5C,ALA,79,8.58,3.73,,,,121.7 -2BC5C,ASN,80,9.01,4.52,,,,117.9 -2BC5C,GLU,81,7.57,4.48,,,,117.1 -2BC5C,GLY,82,7.98,,,,,106.6 -2BC5C,LYS,83,7.99,4.55,,,,123.4 -2BC5C,VAL,84,7.73,3.28,,,,121.6 -2BC5C,LYS,85,8.64,4.51,,,,119.4 -2BC5C,GLU,86,9.45,4.1,,,,120.9 -2BC5C,ALA,87,8.59,4.12,,,,124.0 -2BC5C,GLN,88,8.77,3.78,,,,116.3 -2BC5C,ALA,89,8.21,4.23,,,,122.0 -2BC5C,ALA,90,8.16,4.2,,,,121.1 -2BC5C,ALA,91,8.42,4.0,,,,120.4 -2BC5C,GLU,92,7.8,4.14,,,,115.4 -2BC5C,GLN,93,7.53,4.25,,,,116.1 -2BC5C,LEU,94,7.84,4.19,,,,118.7 -2BC5C,LYS,95,7.78,4.0,,,,117.4 -2BC5C,THR,96,7.72,4.22,,,,112.2 -2BC5C,THR,97,,,,,, -2BC5C,CYS,98,,,,,, -2BC5C,ASN,99,,,,,, -2BC5C,ALA,100,,,,,, -2BC5C,CYS,101,,,,,, -2BC5C,HIS,102,,,,,, -2BC5C,GLN,103,8.2,4.14,,,,117.7 -2BC5C,LYS,104,7.84,4.13,,,,118.7 -2BC5C,TYR,105,8.09,4.74,,,,117.9 -2BC5C,ARG,106,7.59,4.21,,,,125.0 +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,2BC5C,1,ALA,,,,,,,,,,,,,,,,,,,4.18,1.57,,,,,,,,,,,,,,,,,,,,,,,,,,,, +1,2BC5C,2,ASP,,,,,,,,,,,,,,,,,,8.98,4.68,,2.91,3.04,,,,,,,,,,,,,,,,,,,,,,124.0,,,, +2,2BC5C,3,LEU,,,,,,,,,,,,,,,,,,8.76,4.09,,1.62,1.92,1.04,1.18,,,,,,,,,,1.73,,,,,,,,,,126.4,,,, +3,2BC5C,4,GLU,,,,,,,,,,,,,,,,,,8.77,4.1,,2.05,2.52,,,,,,,,,,,,,,,,,,,,,,121.6,,,, +4,2BC5C,5,ASP,,,,,,,,,,,,,,,,,,8.06,4.52,,2.83,2.83,,,,,,,,,,,,,,,,,,,,,,123.9,,,, +5,2BC5C,6,ASN,,,,,,,,,,,,,,,,,,8.08,4.61,,2.61,2.77,,,6.37,8.42,,,,,,,,,,,,,,,,,,121.9,118.5,,, +6,2BC5C,7,MET,,,,,,,,,,,,,,,,,,8.67,4.55,,2.41,2.41,,,,,,,,,,,,,,,,,,,,,,122.3,,,, +7,2BC5C,8,GLU,,,,,,,,,,,,,,,,,,8.35,4.28,,2.33,2.57,,,,,,,,,,,,,,,,,,,,,,126.3,,,, +8,2BC5C,9,THR,,,,,,,,,,,,,,,,,,8.43,4.12,4.46,,,,,,,,,,,,,,,,,,1.2,,,,,,121.6,,,, +9,2BC5C,10,LEU,,,,,,,,,,,,,,,,,,8.24,4.06,,1.98,2.23,1.01,1.01,,,,,,,,,,,,,,,,,,,,126.8,,,, +10,2BC5C,11,ASN,,,,,,,,,,,,,,,,,,8.14,4.46,,2.9,3.02,,,7.09,7.9,,,,,,,,,,,,,,,,,,121.5,118.8,,, +11,2BC5C,12,ASP,,,,,,,,,,,,,,,,,,9.32,4.43,,2.75,2.9,,,,,,,,,,,,,,,,,,,,,,123.6,,,, +12,2BC5C,13,ASN,,,,,,,,,,,,,,,,,,7.94,4.58,,2.58,2.71,,,,,,,,,,,,,,,,,,,,,,120.9,,,, +13,2BC5C,14,LEU,,,,,,,,,,,,,,,,,,8.15,4.15,,1.76,1.87,,,,,,,,,,,,,,,,,,,,,,127.1,,,, +14,2BC5C,15,LYS,,,,,,,,,,,,,,,,,,7.42,4.17,,1.94,2.07,,,,,,,,,,,,,,,,,,,,,,122.0,,,, +15,2BC5C,16,VAL,,,,,,,,,,,,,,,,,,7.3,3.6,2.47,,,,,,,,,,,,,,,0.99,,,1.15,,,,,,122.6,,,, +16,2BC5C,17,ILE,,,,,,,,,,,,,,,,,,7.97,3.43,2.17,,,0.89,,,,,,,,,,,,,,,1.01,,,,,,123.2,,,, +17,2BC5C,18,GLU,,,,,,,,,,,,,,,,,,8.05,3.98,,2.34,2.34,,,,,,,,,,,,,,,,,,,,,,121.5,,,, +18,2BC5C,19,LYS,,,,,,,,,,,,,,,,,,7.26,4.48,,1.82,2.04,,,,,,,,,,,,,,,,1.57,1.71,,,,,118.9,,,, +19,2BC5C,20,ALA,,,,,,,,,,,,,,,,,,7.37,4.2,1.52,,,,,,,,,,,,,,,,,,,,,,,,127.5,,,, +20,2BC5C,21,ASP,,,,,,,,,,,,,,,,,,8.83,4.85,,2.73,2.87,,,,,,,,,,,,,,,,,,,,,,120.1,,,, +21,2BC5C,22,ASN,,,,,,,,,,,,,,,,,,7.73,5.01,,2.95,3.04,,,,,,,,,,,,,,,,,,,,,,116.4,,,, +22,2BC5C,23,ALA,,,,,,,,,,,,,,,,,,9.13,3.83,1.55,,,,,,,,,,,,,,,,,,,,,,,,126.1,,,, +23,2BC5C,24,ALA,,,,,,,,,,,,,,,,,,8.53,4.09,1.54,,,,,,,,,,,,,,,,,,,,,,,,125.8,,,, +24,2BC5C,25,GLN,,,,,,,,,,,,,,,,,,8.16,4.19,,2.4,2.4,,,,,,,,,,7.16,7.47,,,,,1.95,2.67,,,,,121.1,,,,114.9 +25,2BC5C,26,VAL,,,,,,,,,,,,,,,,,,7.26,3.55,2.22,,,,,,,,,,,,,,,0.94,,,1.11,,,,,,121.9,,,, +26,2BC5C,27,LYS,,,,,,,,,,,,,,,,,,8.86,3.78,,1.83,2.03,,1.69,,,1.69,,,2.97,2.97,,,,,,,1.34,1.37,,,,,123.3,,,, +27,2BC5C,28,ASP,,,,,,,,,,,,,,,,,,8.31,4.4,,2.73,2.85,,,,,,,,,,,,,,,,,,,,,,124.5,,,, +28,2BC5C,29,ALA,,,,,,,,,,,,,,,,,,7.64,4.25,1.63,,,,,,,,,,,,,,,,,,,,,,,,125.3,,,, +29,2BC5C,30,LEU,,,,,,,,,,,,,,,,,,8.63,4.18,,2.14,2.14,0.74,0.99,,,,,,,,,,1.35,,,,,,,,,,121.8,,,, +30,2BC5C,31,THR,,,,,,,,,,,,,,,,,,8.42,3.82,4.53,,,,,,,,,,,,,,,,,,1.34,,,,,,120.3,,,, +31,2BC5C,32,LYS,,,,,,,,,,,,,,,,,,7.76,4.15,,1.68,1.78,,,,,,,,,,,,,,,,,,,,,,126.8,,,, +32,2BC5C,33,MET,,,,,,,,,,,,,,,,,,8.5,3.78,,2.45,2.45,,,,,,,,,,,,,,,,2.21,2.21,,,,,122.9,,,, +33,2BC5C,34,ARG,,,,,,,,,,,,,,,,,,8.7,3.7,,2.08,2.08,,,,,,,,,,,,,,,,1.95,1.95,,,,,124.6,,,, +34,2BC5C,35,ALA,,,,,,,,,,,,,,,,,,7.3,4.13,1.56,,,,,,,,,,,,,,,,,,,,,,,,121.4,,,, +35,2BC5C,36,ALA,,,,,,,,,,,,,,,,,,7.74,4.2,1.56,,,,,,,,,,,,,,,,,,,,,,,,124.6,,,, +36,2BC5C,37,ALA,,,,,,,,,,,,,,,,,,8.6,3.92,1.54,,,,,,,,,,,,,,,,,,,,,,,,124.4,,,, +37,2BC5C,38,LEU,,,,,,,,,,,,,,,,,,7.86,3.98,,1.88,1.88,0.94,0.94,,,,,,,,,,,,,,,,,,,,119.9,,,, +38,2BC5C,39,ASP,,,,,,,,,,,,,,,,,,7.82,4.42,,2.68,2.73,,,,,,,,,,,,,,,,,,,,,,123.7,,,, +39,2BC5C,40,ALA,,,,,,,,,,,,,,,,,,8.38,3.82,0.94,,,,,,,,,,,,,,,,,,,,,,,,127.6,,,, +40,2BC5C,41,GLN,,,,,,,,,,,,,,,,,,7.09,3.36,,2.2,1.79,,,,,,,,,,,,,,,,2.48,2.48,,,,,116.9,,,, +41,2BC5C,42,LYS,,,,,,,,,,,,,,,,,,7.12,4.33,,1.91,2.08,,,,,,,,,,,,,,,,1.54,1.73,,,,,118.1,,,, +42,2BC5C,43,ALA,,,,,,,,,,,,,,,,,,7.83,4.45,1.61,,,,,,,,,,,,,,,,,,,,,,,,127.7,,,, +43,2BC5C,44,THR,,,,,,,,,,,,,,,,,,8.21,4.37,3.95,,,,,,,,,,,,,,,,,,1.14,,,,,,118.1,,,, +44,2BC5C,46,PRO,,,,,,,,,,,,,,,,,,,4.35,,2.03,2.44,,3.81,,,3.81,,,,,,,,,,,2.16,2.16,,,,,,,,, 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+57,2BC5C,60,ASP,,,,,,,,,,,,,,,,,,8.52,4.64,,2.94,2.94,,,,,,,,,,,,,,,,,,,,,,124.2,,,, +58,2BC5C,61,PHE,,,,,,,,,,,,,,,,,,8.23,4.4,,3.29,3.49,7.23,7.23,,,,,7.49,7.49,,,,,,,,,,,7.29,,,125.4,,,, +59,2BC5C,62,ARG,,,,,,,,,,,,,,,,,,8.73,4.05,,2.19,2.39,,,,,,,,,,,,,,,,2.05,2.05,,,,,121.3,,,, +60,2BC5C,63,HIS,,,,,,,,,,,,,,,,,,8.85,4.71,,3.57,3.62,,7.49,,,,,8.77,,,,,,,,,,,,,,,122.9,,,, +61,2BC5C,64,GLY,,,,,,,,,,,,,,,,,,8.1,3.4699999999999998,,,,,,,,,,,,,,,,,,,,,,,,,109.5,,,, +62,2BC5C,65,PHE,,,,,,,,,,,,,,,,,,7.1,4.2,,2.8,3.02,6.94,6.94,,,,,6.69,6.69,,,,,,,,,,,7.04,,,121.2,,,, +63,2BC5C,66,ASP,,,,,,,,,,,,,,,,,,7.7,4.5,,2.76,2.89,,,,,,,,,,,,,,,,,,,,,,125.5,,,, +64,2BC5C,67,ILE,,,,,,,,,,,,,,,,,,7.66,3.69,1.85,,,0.7,,,,,,,,,,,,,0.95,1.2,0.84,,,,,,124.0,,,, +65,2BC5C,68,LEU,,,,,,,,,,,,,,,,,,7.46,4.26,,1.72,1.82,0.93,0.93,,,,,,,,,,,,,,,,,,,,124.8,,,, +66,2BC5C,69,VAL,,,,,,,,,,,,,,,,,,8.78,3.48,2.25,,,,,,,,,,,,,,,0.99,,,1.12,,,,,,122.6,,,, +67,2BC5C,70,GLY,,,,,,,,,,,,,,,,,,7.94,3.95,,,,,,,,,,,,,,,,,,,,,,,,,109.7,,,, +68,2BC5C,71,GLN,,,,,,,,,,,,,,,,,,7.99,4.23,,2.52,1.99,,,,,,,,,,6.26,7.37,,,,,2.38,2.38,,,,,124.8,,,,111.5 +69,2BC5C,72,ILE,,,,,,,,,,,,,,,,,,8.77,3.56,2.13,,,0.75,,,,,,,,,,,,,,,1.01,,,,,,127.2,,,, +70,2BC5C,73,ASP,,,,,,,,,,,,,,,,,,9.09,4.65,,2.65,2.96,,,,,,,,,,,,,,,,,,,,,,125.6,,,, +71,2BC5C,74,ASP,,,,,,,,,,,,,,,,,,8.21,4.53,,2.73,2.9,,,,,,,,,,,,,,,,,,,,,,126.2,,,, +72,2BC5C,75,ALA,,,,,,,,,,,,,,,,,,7.96,4.13,1.54,,,,,,,,,,,,,,,,,,,,,,,,127.1,,,, +73,2BC5C,76,LEU,,,,,,,,,,,,,,,,,,9.27,3.88,,1.7,2.04,0.74,0.99,,,,,,,,,,1.34,,,,,,,,,,125.2,,,, +74,2BC5C,77,LYS,,,,,,,,,,,,,,,,,,7.94,4.09,,2.05,1.64,,,,,,,,,,,,,,,,1.77,1.77,,,,,124.2,,,, +75,2BC5C,78,LEU,,,,,,,,,,,,,,,,,,7.12,4.15,,2.05,2.05,0.83,0.83,,,,,,,,,,,,,,,,,,,,121.3,,,, +76,2BC5C,79,ALA,,,,,,,,,,,,,,,,,,8.58,3.73,1.4,,,,,,,,,,,,,,,,,,,,,,,,125.9,,,, +77,2BC5C,80,ASN,,,,,,,,,,,,,,,,,,9.01,4.52,,2.88,3.04,,,6.95,7.46,,,,,,,,,,,,,,,,,,122.1,114.7,,, +78,2BC5C,81,GLU,,,,,,,,,,,,,,,,,,7.57,4.48,,2.26,2.68,,,,,,,,,,,,,,,,2.48,2.48,,,,,121.3,,,, +79,2BC5C,82,GLY,,,,,,,,,,,,,,,,,,7.98,3.9749999999999996,,,,,,,,,,,,,,,,,,,,,,,,,110.8,,,, +80,2BC5C,83,LYS,,,,,,,,,,,,,,,,,,7.99,4.55,,1.83,1.83,,,,,,,,,,,,,,,,1.35,1.35,,,,,127.6,,,, +81,2BC5C,84,VAL,,,,,,,,,,,,,,,,,,7.73,3.28,2.1,,,,,,,,,,,,,,,0.8,,,0.92,,,,,,125.8,,,, +82,2BC5C,85,LYS,,,,,,,,,,,,,,,,,,8.64,4.51,,1.94,1.83,,,,,,,,,,,,,,,,,,,,,,123.6,,,, +83,2BC5C,86,GLU,,,,,,,,,,,,,,,,,,9.45,4.1,,2.09,2.13,,,,,,,,,,,,,,,,2.38,2.58,,,,,125.1,,,, +84,2BC5C,87,ALA,,,,,,,,,,,,,,,,,,8.59,4.12,1.52,,,,,,,,,,,,,,,,,,,,,,,,128.2,,,, +85,2BC5C,88,GLN,,,,,,,,,,,,,,,,,,8.77,3.78,,2.54,2.54,,,,,,,,,,,,,,,,,,,,,,120.5,,,, +86,2BC5C,89,ALA,,,,,,,,,,,,,,,,,,8.21,4.23,1.56,,,,,,,,,,,,,,,,,,,,,,,,126.2,,,, +87,2BC5C,90,ALA,,,,,,,,,,,,,,,,,,8.16,4.2,1.55,,,,,,,,,,,,,,,,,,,,,,,,125.3,,,, +88,2BC5C,91,ALA,,,,,,,,,,,,,,,,,,8.42,4.0,1.54,,,,,,,,,,,,,,,,,,,,,,,,124.6,,,, +89,2BC5C,92,GLU,,,,,,,,,,,,,,,,,,7.8,4.14,,,,,,,,,,,,,,,,,,,,,,,,,119.6,,,, +90,2BC5C,93,GLN,,,,,,,,,,,,,,,,,,7.53,4.25,,2.29,2.16,,,,,,,,,,6.99,7.61,,,,,2.51,2.57,,,,,120.3,,,,116.0 +91,2BC5C,94,LEU,,,,,,,,,,,,,,,,,,7.84,4.19,,2.01,2.01,,,,,,,,,,,,,,,,,,,,,,122.9,,,, +92,2BC5C,95,LYS,,,,,,,,,,,,,,,,,,7.78,4.0,,1.98,1.98,,,,,,,,,,,,,,,,,,,,,,121.6,,,, +93,2BC5C,96,THR,,,,,,,,,,,,,,,,,,7.72,4.22,4.44,,,,,,,,,,,,,,,,,,1.28,,,,,,116.4,,,, +94,2BC5C,97,THR,,,,,,,,,,,,,,,,,,7.82,4.12,4.24,,,,,,,,,,,,,,,,,,1.16,,,,,,121.6,,,, +95,2BC5C,98,ARG,,,,,,,,,,,,,,,,,,8.46,4.12,,1.82,1.97,,,,,,,,,,,,,,,,,,,,,,125.1,,,, +96,2BC5C,99,ASN,,,,,,,,,,,,,,,,,,8.37,4.58,,2.92,2.92,,,,,,,,,,,,,,,,,,,,,,122.0,,,, +97,2BC5C,100,ALA,,,,,,,,,,,,,,,,,,8.07,4.14,1.3,,,,,,,,,,,,,,,,,,,,,,,,126.3,,,, +98,2BC5C,101,TYR,,,,,,,,,,,,,,,,,,8.15,4.39,,2.92,3.18,7.16,7.16,,,,,6.74,6.74,,,,,,,,,,,,,,120.6,,,, +99,2BC5C,102,HIS,,,,,,,,,,,,,,,,,,8.25,4.56,,3.38,3.42,,7.34,,,,,8.44,,,,,,,,,,,,,,,122.8,,,, +100,2BC5C,103,GLN,,,,,,,,,,,,,,,,,,8.2,4.14,,2.07,2.07,,,,,,,,,,6.63,7.44,,,,,2.37,2.37,,,,,121.9,,,,114.7 +101,2BC5C,104,LYS,,,,,,,,,,,,,,,,,,7.84,4.13,,1.49,1.49,,1.58,,,1.58,,,2.9,2.9,,,,,,,1.21,1.21,,,,,122.9,,,, +102,2BC5C,105,TYR,,,,,,,,,,,,,,,,,,8.09,4.74,,2.85,3.28,7.21,7.21,,,,,6.91,6.91,,,,,,,,,,,,,,122.1,,,, +103,2BC5C,106,ARG,,,,,,,,,,,,,,,,,,7.59,4.21,,1.61,1.74,,3.15,,,3.15,7.35,,,,,,,,,,1.81,1.81,,,,,129.2,,89.1,, diff --git a/train_model/test_targets/2BDYA.csv b/train_model/test_targets/2BDYA.csv index 3a577dc..e14292e 100644 --- a/train_model/test_targets/2BDYA.csv +++ b/train_model/test_targets/2BDYA.csv @@ -1,277 +1,275 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2BDYA,ALA,7,,,,,, -2BDYA,ASP,8,,,,,, -2BDYA,CYS,9,7.78,,,,, -2BDYA,GLY,10,9.14,,,,, -2BDYA,LEU,11,7.33,,,,, -2BDYA,ARG,12,8.64,,,,, -2BDYA,PRO,13,,,,,, -2BDYA,LEU,14,7.75,,,,, -2BDYA,PHE,15,7.07,,,,, -2BDYA,GLU,16,9.01,,,,, -2BDYA,LYS,17,7.76,,,,, -2BDYA,LYS,18,7.22,,,,, -2BDYA,SER,19,7.68,,,,, -2BDYA,LEU,20,7.84,,,,, -2BDYA,GLU,21,8.36,,,,, -2BDYA,ASP,22,9.7,,,,, -2BDYA,LYS,23,9.97,,,,, -2BDYA,THR,24,8.09,,,,, -2BDYA,GLU,25,8.04,,,,, -2BDYA,ARG,26,8.87,,,,, -2BDYA,GLU,27,7.55,,,,, -2BDYA,LEU,28,7.09,,,,, -2BDYA,LEU,29,7.15,,,,, -2BDYA,GLU,30,8.34,,,,, -2BDYA,SER,31,7.2,,,,, -2BDYA,TYR,32,6.59,,,,, -2BDYA,ILE,33,7.1,,,,, -2BDYA,ILE,37,8.6,,,,, -2BDYA,VAL,38,9.08,,,,, -2BDYA,GLU,39,9.26,,,,, -2BDYA,GLY,40,7.9,,,,, -2BDYA,SER,41,8.44,,,,, -2BDYA,ASP,42,8.37,,,,, -2BDYA,ALA,43,8.86,,,,, -2BDYA,GLU,44,7.23,,,,, -2BDYA,ILE,45,8.56,,,,, -2BDYA,GLY,46,9.08,,,,, -2BDYA,MET,47,7.61,,,,, -2BDYA,SER,48,8.89,,,,, -2BDYA,PRO,49,,,,,, -2BDYA,TRP,50,5.8,,,,, -2BDYA,GLN,51,8.19,,,,, -2BDYA,VAL,52,8.77,,,,, -2BDYA,MET,53,8.95,,,,, -2BDYA,LEU,54,8.91,,,,, -2BDYA,PHE,55,9.03,,,,, -2BDYA,ARG,56,8.37,,,,, -2BDYA,LYS,57,7.21,,,,, -2BDYA,SER,58,7.71,,,,, -2BDYA,PRO,59,,,,,, -2BDYA,GLN,60,7.88,,,,, -2BDYA,GLU,61,6.15,,,,, -2BDYA,LEU,62,7.85,,,,, -2BDYA,LEU,63,8.35,,,,, -2BDYA,CYS,64,7.71,,,,, 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+96,2BDYA,105,THR,,58.82,66.95,,,,,,,,,,,,,,,7.06,,,,,,,,,,,,,,,,,,,,,,,,,,97.73,,,, +97,2BDYA,106,ARG,,53.54,27.23,,,,,,,,,,,,,,,7.89,,,,,,,,,,,,,,,,,,,,,,,,,,124.75,,,, +98,2BDYA,107,TYR,,53.4,33.06,,,,,,,,,,,,,,,9.31,,,,,,,,,,,,,,,,,,,,,,,,,,124.23,,,, +99,2BDYA,108,GLU,,52.0,24.63,,,,,,,,,,,,,,,9.5,,,,,,,,,,,,,,,,,,,,,,,,,,133.81,,,, +100,2BDYA,109,ARG,,54.97,27.12,,,,,,,,,,,,,,,6.93,,,,,,,,,,,,,,,,,,,,,,,,,,125.54,,,, +101,2BDYA,111,ILE,,60.16,36.5,,,,,,,,,,,,,,,7.78,,,,,,,,,,,,,,,,,,,,,,,,,,121.75,,,, +102,2BDYA,112,GLU,,51.89,30.08,,,,,,,,,,,,,,,8.03,,,,,,,,,,,,,,,,,,,,,,,,,,115.69,,,, +103,2BDYA,113,LYS,,50.59,32.28,,,,,,,,,,,,,,,9.01,,,,,,,,,,,,,,,,,,,,,,,,,,119.94,,,, +104,2BDYA,114,ILE,,57.61,33.92,,,,,,,,,,,,,,,8.02,,,,,,,,,,,,,,,,,,,,,,,,,,123.86,,,, +105,2BDYA,115,SER,,54.83,62.84,,,,,,,,,,,,,,,8.84,,,,,,,,,,,,,,,,,,,,,,,,,,120.51,,,, +106,2BDYA,116,MET,,52.23,30.96,,,,,,,,,,,,,,,8.63,,,,,,,,,,,,,,,,,,,,,,,,,,122.78,,,, 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+129,2BDYA,139,MET,,51.27,32.24,,,,,,,,,,,,,,,9.61,,,,,,,,,,,,,,,,,,,,,,,,,,118.46,,,, +130,2BDYA,140,LYS,,50.97,31.18,,,,,,,,,,,,,,,8.71,,,,,,,,,,,,,,,,,,,,,,,,,,126.36,,,, +131,2BDYA,141,LEU,,51.94,38.58,,,,,,,,,,,,,,,8.68,,,,,,,,,,,,,,,,,,,,,,,,,,128.03,,,, +132,2BDYA,142,LYS,,56.37,29.81,,,,,,,,,,,,,,,8.1,,,,,,,,,,,,,,,,,,,,,,,,,,120.54,,,, +133,2BDYA,143,LYS,,49.8,31.02,,,,,,,,,,,,,,,7.33,,,,,,,,,,,,,,,,,,,,,,,,,,114.95,,,, +134,2BDYA,144,PRO,,59.26,28.52,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +135,2BDYA,145,VAL,,56.87,30.17,,,,,,,,,,,,,,,8.7,,,,,,,,,,,,,,,,,,,,,,,,,,122.17,,,, +136,2BDYA,146,ALA,,48.03,15.58,,,,,,,,,,,,,,,7.87,,,,,,,,,,,,,,,,,,,,,,,,,,127.66,,,, +137,2BDYA,147,PHE,,51.68,34.21,,,,,,,,,,,,,,,7.81,,,,,,,,,,,,,,,,,,,,,,,,,,122.19,,,, +138,2BDYA,148,SER,,54.34,63.74,,,,,,,,,,,,,,,9.75,,,,,,,,,,,,,,,,,,,,,,,,,,118.63,,,, +139,2BDYA,149,ASP,,53.82,36.19,,,,,,,,,,,,,,,8.54,,,,,,,,,,,,,,,,,,,,,,,,,,118.97,,,, +140,2BDYA,150,TYR,,53.4,37.26,,,,,,,,,,,,,,,7.7,,,,,,,,,,,,,,,,,,,,,,,,,,113.03,,,, +141,2BDYA,151,ILE,,58.27,37.25,,,,,,,,,,,,,,,6.96,,,,,,,,,,,,,,,,,,,,,,,,,,118.97,,,, +142,2BDYA,152,HIS,,52.32,31.84,,,,,,,,,,,,,,,7.53,,,,,,,,,,,,,,,,,,,,,,,,,,126.26,,,, +143,2BDYA,153,PRO,,59.73,28.92,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +144,2BDYA,154,VAL,,57.1,29.33,,,,,,,,,,,,,,,8.08,,,,,,,,,,,,,,,,,,,,,,,,,,122.69,,,, +145,2BDYA,155,CYS,,50.82,38.09,,,,,,,,,,,,,,,6.79,,,,,,,,,,,,,,,,,,,,,,,,,,119.97,,,, +146,2BDYA,156,LEU,,48.92,37.75,,,,,,,,,,,,,,,9.11,,,,,,,,,,,,,,,,,,,,,,,,,,122.38,,,, +147,2BDYA,157,PRO,,60.47,28.61,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +148,2BDYA,158,ASP,,48.75,39.24,,,,,,,,,,,,,,,7.12,,,,,,,,,,,,,,,,,,,,,,,,,,118.2,,,, +149,2BDYA,159,ARG,,56.82,26.42,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +150,2BDYA,160,GLU,,56.6,25.36,,,,,,,,,,,,,,,8.39,,,,,,,,,,,,,,,,,,,,,,,,,,119.33,,,, +151,2BDYA,161,THR,,64.05,64.53,,,,,,,,,,,,,,,7.9,,,,,,,,,,,,,,,,,,,,,,,,,,119.2,,,, +152,2BDYA,162,ALA,,52.37,13.94,,,,,,,,,,,,,,,7.84,,,,,,,,,,,,,,,,,,,,,,,,,,121.77,,,, +153,2BDYA,163,ALA,,51.42,14.76,,,,,,,,,,,,,,,7.78,,,,,,,,,,,,,,,,,,,,,,,,,,118.49,,,, +154,2BDYA,164,SER,,58.2,60.55,,,,,,,,,,,,,,,7.54,,,,,,,,,,,,,,,,,,,,,,,,,,110.76,,,, +155,2BDYA,165,LEU,,52.58,38.83,,,,,,,,,,,,,,,7.55,,,,,,,,,,,,,,,,,,,,,,,,,,116.44,,,, +156,2BDYA,166,LEU,,50.36,38.72,,,,,,,,,,,,,,,7.23,,,,,,,,,,,,,,,,,,,,,,,,,,118.99,,,, +157,2BDYA,167,GLN,,50.2,27.23,,,,,,,,,,,,,,,7.29,,,,,,,,,,,,,,,,,,,,,,,,,,123.0,,,, +158,2BDYA,168,ALA,,50.36,14.58,,,,,,,,,,,,,,,8.18,,,,,,,,,,,,,,,,,,,,,,,,,,123.36,,,, +159,2BDYA,169,GLY,,42.22,,,,,,,,,,,,,,,,8.96,,,,,,,,,,,,,,,,,,,,,,,,,,111.31,,,, +160,2BDYA,170,TYR,,53.3,33.3,,,,,,,,,,,,,,,8.07,,,,,,,,,,,,,,,,,,,,,,,,,,123.87,,,, +161,2BDYA,171,LYS,,53.08,33.05,,,,,,,,,,,,,,,8.95,,,,,,,,,,,,,,,,,,,,,,,,,,119.77,,,, +162,2BDYA,172,GLY,,40.95,,,,,,,,,,,,,,,,8.44,,,,,,,,,,,,,,,,,,,,,,,,,,107.61,,,, +163,2BDYA,173,ARG,,51.3,31.62,,,,,,,,,,,,,,,8.59,,,,,,,,,,,,,,,,,,,,,,,,,,120.19,,,, +164,2BDYA,174,VAL,,58.01,31.47,,,,,,,,,,,,,,,9.29,,,,,,,,,,,,,,,,,,,,,,,,,,128.35,,,, +165,2BDYA,175,THR,,53.93,68.73,,,,,,,,,,,,,,,6.73,,,,,,,,,,,,,,,,,,,,,,,,,,111.84,,,, +166,2BDYA,176,GLY,,43.83,,,,,,,,,,,,,,,,7.95,,,,,,,,,,,,,,,,,,,,,,,,,,105.81,,,, +167,2BDYA,177,TRP,,55.7,26.21,,,,,,,,,,,,,,,9.56,,,,,,,,,,,,,,,,,,,,,,,,,,122.73,,,, +168,2BDYA,178,GLY,,40.76,,,,,,,,,,,,,,,,8.72,,,,,,,,,,,,,,,,,,,,,,,,,,107.8,,,, +169,2BDYA,179,ASN,,51.28,35.8,,,,,,,,,,,,,,,8.2,,,,,,,,,,,,,,,,,,,,,,,,,,116.01,,,, +170,2BDYA,180,LEU,,52.09,40.42,,,,,,,,,,,,,,,8.26,,,,,,,,,,,,,,,,,,,,,,,,,,120.08,,,, +171,2BDYA,181,LYS,,51.1,34.09,,,,,,,,,,,,,,,7.5,,,,,,,,,,,,,,,,,,,,,,,,,,113.71,,,, +172,2BDYA,182,GLU,,56.43,27.03,,,,,,,,,,,,,,,9.07,,,,,,,,,,,,,,,,,,,,,,,,,,121.47,,,, +173,2BDYA,183,THR,,58.09,,,,,,,,,,,,,,,,7.8,,,,,,,,,,,,,,,,,,,,,,,,,,111.65,,,, +174,2BDYA,194,SER,,57.07,60.18,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +175,2BDYA,195,VAL,,55.26,32.55,,,,,,,,,,,,,,,7.55,,,,,,,,,,,,,,,,,,,,,,,,,,113.02,,,, +176,2BDYA,196,LEU,,53.37,38.64,,,,,,,,,,,,,,,7.09,,,,,,,,,,,,,,,,,,,,,,,,,,122.28,,,, +177,2BDYA,197,GLN,,49.77,30.55,,,,,,,,,,,,,,,7.15,,,,,,,,,,,,,,,,,,,,,,,,,,122.75,,,, +178,2BDYA,198,VAL,,56.01,32.63,,,,,,,,,,,,,,,8.97,,,,,,,,,,,,,,,,,,,,,,,,,,118.82,,,, +179,2BDYA,199,VAL,,57.86,32.3,,,,,,,,,,,,,,,8.72,,,,,,,,,,,,,,,,,,,,,,,,,,126.15,,,, +180,2BDYA,200,ASN,,48.38,36.47,,,,,,,,,,,,,,,8.59,,,,,,,,,,,,,,,,,,,,,,,,,,126.45,,,, +181,2BDYA,201,LEU,,48.57,43.99,,,,,,,,,,,,,,,8.95,,,,,,,,,,,,,,,,,,,,,,,,,,121.39,,,, +182,2BDYA,202,PRO,,58.28,28.1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +183,2BDYA,203,ILE,,59.8,33.97,,,,,,,,,,,,,,,8.6,,,,,,,,,,,,,,,,,,,,,,,,,,122.37,,,, +184,2BDYA,204,VAL,,59.12,30.14,,,,,,,,,,,,,,,7.88,,,,,,,,,,,,,,,,,,,,,,,,,,133.56,,,, +185,2BDYA,205,GLU,,54.27,26.38,,,,,,,,,,,,,,,9.56,,,,,,,,,,,,,,,,,,,,,,,,,,126.33,,,, +186,2BDYA,206,ARG,,59.12,,,,,,,,,,,,,,,,8.83,,,,,,,,,,,,,,,,,,,,,,,,,,124.4,,,, +187,2BDYA,207,PRO,,63.24,27.78,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +188,2BDYA,208,VAL,,62.43,27.35,,,,,,,,,,,,,,,6.73,,,,,,,,,,,,,,,,,,,,,,,,,,117.57,,,, +189,2BDYA,209,CYS,,54.1,35.04,,,,,,,,,,,,,,,7.67,,,,,,,,,,,,,,,,,,,,,,,,,,118.47,,,, +190,2BDYA,210,LYS,,56.89,29.13,,,,,,,,,,,,,,,8.68,,,,,,,,,,,,,,,,,,,,,,,,,,121.59,,,, +191,2BDYA,211,ASP,,53.0,37.59,,,,,,,,,,,,,,,7.74,,,,,,,,,,,,,,,,,,,,,,,,,,116.25,,,, +192,2BDYA,212,SER,,57.35,61.91,,,,,,,,,,,,,,,7.8,,,,,,,,,,,,,,,,,,,,,,,,,,114.01,,,, +193,2BDYA,213,THR,,57.05,66.5,,,,,,,,,,,,,,,7.54,,,,,,,,,,,,,,,,,,,,,,,,,,118.27,,,, +194,2BDYA,214,ARG,,52.62,26.72,,,,,,,,,,,,,,,8.73,,,,,,,,,,,,,,,,,,,,,,,,,,124.14,,,, +195,2BDYA,215,ILE,,58.81,32.86,,,,,,,,,,,,,,,8.14,,,,,,,,,,,,,,,,,,,,,,,,,,126.96,,,, +196,2BDYA,216,ARG,,53.53,26.63,,,,,,,,,,,,,,,8.13,,,,,,,,,,,,,,,,,,,,,,,,,,127.58,,,, +197,2BDYA,217,ILE,,57.16,35.88,,,,,,,,,,,,,,,7.7,,,,,,,,,,,,,,,,,,,,,,,,,,123.67,,,, +198,2BDYA,218,THR,,56.13,69.12,,,,,,,,,,,,,,,7.23,,,,,,,,,,,,,,,,,,,,,,,,,,110.86,,,, +199,2BDYA,219,ASP,,52.82,36.97,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +200,2BDYA,220,ASN,,51.15,34.8,,,,,,,,,,,,,,,8.08,,,,,,,,,,,,,,,,,,,,,,,,,,112.55,,,, +201,2BDYA,221,MET,,51.77,33.58,,,,,,,,,,,,,,,8.23,,,,,,,,,,,,,,,,,,,,,,,,,,124.17,,,, +202,2BDYA,222,PHE,,53.91,37.72,,,,,,,,,,,,,,,8.9,,,,,,,,,,,,,,,,,,,,,,,,,,117.13,,,, +203,2BDYA,223,CYS,,52.36,38.52,,,,,,,,,,,,,,,8.74,,,,,,,,,,,,,,,,,,,,,,,,,,121.08,,,, +204,2BDYA,224,ALA,,48.52,20.41,,,,,,,,,,,,,,,8.52,,,,,,,,,,,,,,,,,,,,,,,,,,120.93,,,, +205,2BDYA,225,GLY,,41.46,,,,,,,,,,,,,,,,8.73,,,,,,,,,,,,,,,,,,,,,,,,,,110.03,,,, +206,2BDYA,226,TYR,,56.8,35.83,,,,,,,,,,,,,,,9.52,,,,,,,,,,,,,,,,,,,,,,,,,,118.87,,,, +207,2BDYA,227,LYS,,52.21,28.33,,,,,,,,,,,,,,,10.01,,,,,,,,,,,,,,,,,,,,,,,,,,124.64,,,, +208,2BDYA,228,PRO,,62.59,28.48,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +209,2BDYA,229,ASP,,51.5,36.75,,,,,,,,,,,,,,,8.4,,,,,,,,,,,,,,,,,,,,,,,,,,113.67,,,, +210,2BDYA,230,GLU,,55.05,27.97,,,,,,,,,,,,,,,7.73,,,,,,,,,,,,,,,,,,,,,,,,,,118.06,,,, +211,2BDYA,231,GLY,,43.67,,,,,,,,,,,,,,,,8.03,,,,,,,,,,,,,,,,,,,,,,,,,,107.58,,,, +212,2BDYA,232,LYS,,51.97,30.79,,,,,,,,,,,,,,,6.68,,,,,,,,,,,,,,,,,,,,,,,,,,119.42,,,, +213,2BDYA,233,ARG,,51.68,29.1,,,,,,,,,,,,,,,7.95,,,,,,,,,,,,,,,,,,,,,,,,,,118.28,,,, +214,2BDYA,234,GLY,,41.62,,,,,,,,,,,,,,,,8.6,,,,,,,,,,,,,,,,,,,,,,,,,,107.21,,,, +215,2BDYA,235,ASP,,50.11,41.01,,,,,,,,,,,,,,,8.25,,,,,,,,,,,,,,,,,,,,,,,,,,117.86,,,, +216,2BDYA,236,ALA,,49.13,17.75,,,,,,,,,,,,,,,8.8,,,,,,,,,,,,,,,,,,,,,,,,,,124.49,,,, +217,2BDYA,237,CYS,,51.35,33.91,,,,,,,,,,,,,,,9.55,,,,,,,,,,,,,,,,,,,,,,,,,,115.23,,,, +218,2BDYA,238,GLU,,57.85,25.3,,,,,,,,,,,,,,,8.14,,,,,,,,,,,,,,,,,,,,,,,,,,123.07,,,, +219,2BDYA,241,SER,,55.74,59.49,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +220,2BDYA,242,GLY,,43.14,,,,,,,,,,,,,,,,8.98,,,,,,,,,,,,,,,,,,,,,,,,,,110.67,,,, +221,2BDYA,243,GLY,,41.14,,,,,,,,,,,,,,,,8.07,,,,,,,,,,,,,,,,,,,,,,,,,,105.11,,,, +222,2BDYA,244,PRO,,60.12,27.84,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +223,2BDYA,245,PHE,,53.19,36.95,,,,,,,,,,,,,,,7.93,,,,,,,,,,,,,,,,,,,,,,,,,,123.88,,,, +224,2BDYA,246,VAL,,55.89,31.84,,,,,,,,,,,,,,,9.58,,,,,,,,,,,,,,,,,,,,,,,,,,122.83,,,, +225,2BDYA,247,MET,,52.36,35.86,,,,,,,,,,,,,,,9.18,,,,,,,,,,,,,,,,,,,,,,,,,,118.55,,,, +226,2BDYA,248,LYS,,51.35,28.35,,,,,,,,,,,,,,,6.77,,,,,,,,,,,,,,,,,,,,,,,,,,123.29,,,, +227,2BDYA,249,SER,,51.67,61.66,,,,,,,,,,,,,,,8.85,,,,,,,,,,,,,,,,,,,,,,,,,,120.7,,,, +228,2BDYA,250,PRO,,59.89,28.08,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +229,2BDYA,251,PHE,,55.44,35.44,,,,,,,,,,,,,,,7.61,,,,,,,,,,,,,,,,,,,,,,,,,,118.52,,,, +230,2BDYA,252,ASN,,48.95,35.77,,,,,,,,,,,,,,,7.17,,,,,,,,,,,,,,,,,,,,,,,,,,113.3,,,, +231,2BDYA,253,ASN,,52.16,35.4,,,,,,,,,,,,,,,7.77,,,,,,,,,,,,,,,,,,,,,,,,,,114.2,,,, +232,2BDYA,254,ARG,,52.14,29.29,,,,,,,,,,,,,,,7.39,,,,,,,,,,,,,,,,,,,,,,,,,,112.84,,,, +233,2BDYA,255,TRP,,54.02,27.7,,,,,,,,,,,,,,,8.69,,,,,,,,,,,,,,,,,,,,,,,,,,120.62,,,, +234,2BDYA,256,TYR,,53.42,40.06,,,,,,,,,,,,,,,8.97,,,,,,,,,,,,,,,,,,,,,,,,,,118.44,,,, +235,2BDYA,257,GLN,,52.88,23.47,,,,,,,,,,,,,,,8.93,,,,,,,,,,,,,,,,,,,,,,,,,,121.67,,,, +236,2BDYA,258,MET,,50.74,28.94,,,,,,,,,,,,,,,8.42,,,,,,,,,,,,,,,,,,,,,,,,,,121.71,,,, +237,2BDYA,259,GLY,,42.3,,,,,,,,,,,,,,,,8.88,,,,,,,,,,,,,,,,,,,,,,,,,,104.77,,,, +238,2BDYA,260,ILE,,57.54,38.66,,,,,,,,,,,,,,,7.88,,,,,,,,,,,,,,,,,,,,,,,,,,122.29,,,, +239,2BDYA,261,VAL,,62.77,28.51,,,,,,,,,,,,,,,9.31,,,,,,,,,,,,,,,,,,,,,,,,,,127.29,,,, +240,2BDYA,262,SER,,56.95,60.7,,,,,,,,,,,,,,,7.57,,,,,,,,,,,,,,,,,,,,,,,,,,122.73,,,, +241,2BDYA,263,TRP,,53.59,29.51,,,,,,,,,,,,,,,7.91,,,,,,,,,,,,,,,,,,,,,,,,,,114.33,,,, +242,2BDYA,264,GLY,,42.36,,,,,,,,,,,,,,,,8.88,,,,,,,,,,,,,,,,,,,,,,,,,,107.18,,,, +243,2BDYA,265,GLU,,53.5,27.94,,,,,,,,,,,,,,,9.52,,,,,,,,,,,,,,,,,,,,,,,,,,125.27,,,, +244,2BDYA,266,GLY,,41.23,,,,,,,,,,,,,,,,8.52,,,,,,,,,,,,,,,,,,,,,,,,,,113.58,,,, +245,2BDYA,267,CYS,,52.59,42.48,,,,,,,,,,,,,,,9.06,,,,,,,,,,,,,,,,,,,,,,,,,,117.76,,,, +246,2BDYA,268,ASP,,52.62,39.92,,,,,,,,,,,,,,,10.7,,,,,,,,,,,,,,,,,,,,,,,,,,126.9,,,, +247,2BDYA,269,ARG,,53.06,27.43,,,,,,,,,,,,,,,8.32,,,,,,,,,,,,,,,,,,,,,,,,,,117.36,,,, +248,2BDYA,270,ASP,,52.72,36.81,,,,,,,,,,,,,,,8.92,,,,,,,,,,,,,,,,,,,,,,,,,,124.89,,,, +249,2BDYA,271,GLY,,42.42,,,,,,,,,,,,,,,,9.07,,,,,,,,,,,,,,,,,,,,,,,,,,112.26,,,, +250,2BDYA,272,LYS,,52.43,30.42,,,,,,,,,,,,,,,7.01,,,,,,,,,,,,,,,,,,,,,,,,,,116.98,,,, +251,2BDYA,273,TYR,,54.51,40.24,,,,,,,,,,,,,,,8.99,,,,,,,,,,,,,,,,,,,,,,,,,,118.77,,,, +252,2BDYA,274,GLY,,42.98,,,,,,,,,,,,,,,,7.62,,,,,,,,,,,,,,,,,,,,,,,,,,108.84,,,, +253,2BDYA,275,PHE,,54.93,36.86,,,,,,,,,,,,,,,8.6,,,,,,,,,,,,,,,,,,,,,,,,,,118.71,,,, +254,2BDYA,276,TYR,,53.2,37.66,,,,,,,,,,,,,,,8.79,,,,,,,,,,,,,,,,,,,,,,,,,,122.65,,,, +255,2BDYA,277,THR,,60.72,65.8,,,,,,,,,,,,,,,9.18,,,,,,,,,,,,,,,,,,,,,,,,,,120.63,,,, +256,2BDYA,278,HIS,,53.22,28.74,,,,,,,,,,,,,,,8.5,,,,,,,,,,,,,,,,,,,,,,,,,,130.62,,,, +257,2BDYA,279,VAL,,65.13,28.34,,,,,,,,,,,,,,,7.76,,,,,,,,,,,,,,,,,,,,,,,,,,126.2,,,, +258,2BDYA,280,PHE,,59.76,35.96,,,,,,,,,,,,,,,9.85,,,,,,,,,,,,,,,,,,,,,,,,,,118.98,,,, +259,2BDYA,281,ARG,,55.66,25.45,,,,,,,,,,,,,,,8.31,,,,,,,,,,,,,,,,,,,,,,,,,,119.34,,,, +260,2BDYA,282,LEU,,50.73,38.43,,,,,,,,,,,,,,,7.31,,,,,,,,,,,,,,,,,,,,,,,,,,119.8,,,, +261,2BDYA,283,LYS,,56.84,29.46,,,,,,,,,,,,,,,7.62,,,,,,,,,,,,,,,,,,,,,,,,,,123.6,,,, +262,2BDYA,284,LYS,,60.08,27.91,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +263,2BDYA,285,TRP,,59.27,24.14,,,,,,,,,,,,,,,7.58,,,,,,,,,,,,,,,,,,,,,,,,,,121.04,,,, +264,2BDYA,286,ILE,,61.63,35.05,,,,,,,,,,,,,,,7.56,,,,,,,,,,,,,,,,,,,,,,,,,,117.59,,,, +265,2BDYA,287,GLN,,55.02,25.56,,,,,,,,,,,,,,,8.25,,,,,,,,,,,,,,,,,,,,,,,,,,114.5,,,, +266,2BDYA,288,LYS,,55.91,28.32,,,,,,,,,,,,,,,7.36,,,,,,,,,,,,,,,,,,,,,,,,,,119.46,,,, +267,2BDYA,289,VAL,,63.17,27.11,,,,,,,,,,,,,,,7.24,,,,,,,,,,,,,,,,,,,,,,,,,,120.39,,,, +268,2BDYA,290,ILE,,61.85,33.8,,,,,,,,,,,,,,,7.17,,,,,,,,,,,,,,,,,,,,,,,,,,117.53,,,, +269,2BDYA,291,ASP,,53.41,37.49,,,,,,,,,,,,,,,8.07,,,,,,,,,,,,,,,,,,,,,,,,,,119.64,,,, +270,2BDYA,292,GLN,,54.55,25.49,,,,,,,,,,,,,,,7.66,,,,,,,,,,,,,,,,,,,,,,,,,,117.97,,,, +271,2BDYA,293,PHE,,55.03,35.85,,,,,,,,,,,,,,,8.05,,,,,,,,,,,,,,,,,,,,,,,,,,117.78,,,, +272,2BDYA,294,GLY,,43.18,,,,,,,,,,,,,,,,7.99,,,,,,,,,,,,,,,,,,,,,,,,,,110.38,,,, +273,2BDYA,295,GLU,,54.4,27.81,,,,,,,,,,,,,,,7.84,,,,,,,,,,,,,,,,,,,,,,,,,,125.93,,,, diff --git a/train_model/test_targets/2BEMC.csv b/train_model/test_targets/2BEMC.csv index 961f775..848f71a 100644 --- a/train_model/test_targets/2BEMC.csv +++ b/train_model/test_targets/2BEMC.csv @@ -1,171 +1,171 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2BEMC,HIS,28,,,179.58,,, -2BEMC,GLY,29,8.0,,169.88,46.37,,108.61 -2BEMC,TYR,30,8.42,4.67,172.68,55.27,40.27,113.81 -2BEMC,VAL,31,7.45,3.53,173.58,63.17,30.67,119.11 -2BEMC,GLU,32,8.57,4.22,175.98,56.27,32.57,130.51 -2BEMC,SER,33,7.08,4.78,171.78,54.57,64.87,110.61 -2BEMC,PRO,34,,4.54,174.28,62.17,33.07, -2BEMC,ALA,35,8.09,4.16,178.78,53.57,19.17,123.71 -2BEMC,SER,36,8.59,4.34,172.88,57.27,66.37,119.61 -2BEMC,ARG,37,9.17,3.74,179.28,59.87,32.07,124.91 -2BEMC,ALA,38,9.44,3.74,179.58,55.07,18.87,119.01 -2BEMC,TYR,39,,4.19,178.08,59.17,38.37, -2BEMC,GLN,40,9.65,3.72,180.48,61.17,30.17,117.71 -2BEMC,CYS,41,7.97,4.57,177.38,59.47,39.07,118.91 -2BEMC,LYS,42,7.37,4.4,178.78,60.27,31.67,125.31 -2BEMC,LEU,43,7.95,4.05,175.68,55.37,43.17,116.61 -2BEMC,GLN,44,7.52,3.95,174.88,57.57,25.37,109.71 -2BEMC,LEU,45,7.96,4.27,178.78,56.27,43.27,118.01 -2BEMC,ASN,46,6.75,5.41,174.98,51.07,42.97,112.41 -2BEMC,THR,47,8.75,4.57,173.28,59.67,71.47,110.11 -2BEMC,GLN,48,9.1,3.98,175.98,56.27,26.07,116.01 -2BEMC,CYS,49,9.15,4.44,173.98,57.77,46.27,112.31 -2BEMC,GLY,50,8.38,,175.88,44.87,,105.51 -2BEMC,SER,51,9.39,4.32,176.98,62.57,63.17,120.31 -2BEMC,VAL,52,9.75,3.33,175.88,64.17,29.87,124.61 -2BEMC,GLN,53,7.49,3.52,174.48,57.97,28.77,116.81 -2BEMC,TYR,54,7.27,4.71,176.88,57.27,38.67,113.51 -2BEMC,GLU,55,7.68,4.96,175.88,53.97,30.17,116.81 -2BEMC,PRO,56,,4.1,175.88,64.47,29.77, -2BEMC,GLN,57,9.63,4.67,176.38,56.27,27.27,116.81 -2BEMC,SER,58,7.82,5.23,175.28,57.37,62.87,117.11 -2BEMC,VAL,59,9.2,4.18,172.88,63.47,28.17,126.91 -2BEMC,GLU,60,7.47,4.4,174.98,54.07,33.47,128.81 -2BEMC,GLY,61,8.91,,172.28,44.57,,112.91 -2BEMC,LEU,62,,4.65,178.38,55.87,43.17, -2BEMC,LYS,63,8.33,4.55,173.88,55.17,32.27,120.31 -2BEMC,GLY,64,8.19,,175.58,44.57,,106.21 -2BEMC,PHE,65,8.35,4.8,180.58,56.27,41.47,124.31 -2BEMC,PRO,66,,3.27,176.08,63.27,34.47, -2BEMC,GLN,67,8.76,3.9,175.68,60.37,27.37,128.01 -2BEMC,ALA,68,8.21,4.49,176.08,49.87,19.67,123.81 -2BEMC,GLY,69,8.2,,171.48,44.27,,107.31 -2BEMC,PRO,70,,4.25,175.28,62.87,33.07, -2BEMC,ALA,71,8.3,4.06,176.88,52.07,18.77,125.91 -2BEMC,ASP,72,8.61,4.4,176.18,56.47,40.57,119.51 -2BEMC,GLY,73,8.31,,172.68,45.07,,111.71 -2BEMC,HIS,74,8.35,5.29,173.18,53.17,29.07,118.31 -2BEMC,ILE,75,7.75,3.26,177.48,64.37,39.87,118.51 -2BEMC,ALA,76,8.26,3.73,177.28,54.87,19.07,118.81 -2BEMC,SER,77,8.16,4.2,175.58,59.27,65.27,108.31 -2BEMC,ALA,78,7.79,3.14,175.98,52.97,18.57,120.21 -2BEMC,ASP,79,,4.52,175.18,55.17,41.77, -2BEMC,LYS,80,7.66,4.32,177.08,55.67,32.27,121.31 -2BEMC,SER,81,8.44,1.58,176.98,60.07,61.77,123.21 -2BEMC,THR,82,7.2,4.18,174.68,63.37,68.67,112.21 -2BEMC,PHE,83,8.32,6.15,177.28,53.07,38.47,119.11 -2BEMC,PHE,84,7.47,5.13,178.98,57.07,36.77,118.21 -2BEMC,GLU,85,11.4,4.18,180.48,63.17,27.17,129.11 -2BEMC,LEU,86,8.43,4.29,176.08,56.37,42.37,111.71 -2BEMC,ASP,87,8.13,4.81,179.88,54.67,42.07,113.01 -2BEMC,GLN,88,7.75,4.21,176.98,57.37,28.37,122.51 -2BEMC,GLN,89,9.26,4.25,172.08,57.67,30.97,125.41 -2BEMC,THR,90,6.96,4.94,173.78,59.17,68.97,116.21 -2BEMC,PRO,91,,4.28,177.68,64.97,32.37, -2BEMC,THR,92,7.42,4.5,174.78,59.87,69.37,102.11 -2BEMC,ARG,93,6.97,3.56,175.28,57.27,30.47,123.31 -2BEMC,TRP,94,8.11,5.07,175.78,53.57,32.47,115.51 -2BEMC,ASN,95,9.63,4.56,175.08,54.97,38.67,123.21 -2BEMC,LYS,96,8.48,4.51,176.88,54.77,34.17,125.71 -2BEMC,LEU,97,8.33,4.56,176.48,53.47,41.87,123.21 -2BEMC,ASN,98,8.89,5.46,172.28,53.17,38.17,122.01 -2BEMC,LEU,99,8.3,4.76,175.68,53.27,46.57,125.81 -2BEMC,LYS,100,8.68,5.26,177.88,53.47,34.27,120.21 -2BEMC,THR,101,8.02,3.83,174.18,62.47,69.37,108.01 -2BEMC,GLY,102,8.75,,178.98,44.37,,107.71 -2BEMC,PRO,103,,4.79,177.28,64.27,31.87, -2BEMC,ASN,104,9.4,4.83,172.88,53.27,46.47,125.71 -2BEMC,SER,105,8.45,5.31,173.18,56.97,64.47,115.51 -2BEMC,PHE,106,9.11,5.13,174.68,55.87,42.37,124.01 -2BEMC,THR,107,9.39,5.46,174.38,61.17,71.37,118.71 -2BEMC,TRP,108,9.53,4.85,175.48,56.67,30.57,128.11 -2BEMC,LYS,109,8.53,4.49,174.18,54.37,33.77,121.61 -2BEMC,LEU,110,8.69,5.06,177.78,53.67,41.97,124.31 -2BEMC,THR,111,8.69,4.24,175.58,62.77,67.77,115.41 -2BEMC,ALA,112,8.07,4.54,175.08,52.47,21.07,125.31 -2BEMC,ARG,113,,4.1,175.08,55.77,29.67, -2BEMC,HIS,114,6.62,4.8,174.18,54.47,32.77,117.51 -2BEMC,SER,115,9.05,3.92,175.48,59.47,62.97,116.81 -2BEMC,THR,116,8.18,4.38,173.38,65.07,72.57,124.41 -2BEMC,THR,117,8.68,4.27,174.28,65.27,69.17,124.31 -2BEMC,SER,118,7.51,5.4,170.58,56.97,66.47,112.01 -2BEMC,TRP,119,8.92,5.29,176.18,54.67,30.87,121.41 -2BEMC,ARG,120,9.01,4.97,173.28,54.77,36.57,121.11 -2BEMC,TYR,121,8.0,5.18,176.38,56.37,40.37,118.71 -2BEMC,PHE,122,9.25,5.73,175.78,55.47,42.37,121.11 -2BEMC,ILE,123,9.87,5.95,173.28,59.27,42.27,121.71 -2BEMC,THR,124,7.92,4.04,176.08,61.27,68.87,118.01 -2BEMC,LYS,125,8.21,4.3,174.68,56.17,32.47,120.51 -2BEMC,PRO,126,,4.58,,65.47,31.97, -2BEMC,ASN,127,8.55,4.9,175.28,52.57,37.37,112.81 -2BEMC,TRP,128,7.86,4.5,173.18,57.57,27.37,120.51 -2BEMC,ASP,129,8.85,4.32,174.98,52.07,41.47,119.31 -2BEMC,ALA,130,7.46,3.43,176.18,52.37,18.67,127.61 -2BEMC,SER,131,8.42,4.5,173.28,57.97,64.37,111.21 -2BEMC,GLN,132,7.28,4.9,178.48,52.37,30.07,120.81 -2BEMC,PRO,133,,4.34,173.28,62.47,32.67, -2BEMC,LEU,134,9.27,4.37,176.18,55.37,42.17,121.11 -2BEMC,THR,135,8.52,4.63,176.08,59.57,72.97,111.51 -2BEMC,ARG,136,9.49,3.9,177.38,62.27,28.77,121.71 -2BEMC,ALA,137,7.97,4.29,179.88,53.67,18.07,117.51 -2BEMC,SER,138,8.16,4.47,173.78,60.77,63.67,113.91 -2BEMC,PHE,139,7.55,4.48,174.78,59.07,42.27,113.71 -2BEMC,ASP,140,8.15,4.8,177.88,53.67,40.67,118.41 -2BEMC,LEU,141,8.82,4.49,174.68,55.67,40.07,125.51 -2BEMC,THR,142,8.26,4.78,172.58,59.87,68.87,119.61 -2BEMC,PRO,143,,3.98,,63.37,31.47, -2BEMC,PHE,144,,4.85,174.48,56.57,38.37, -2BEMC,CYS,145,6.99,4.39,171.68,53.57,41.77,121.21 -2BEMC,GLN,146,8.48,5.34,172.48,55.07,30.27,125.31 -2BEMC,PHE,147,9.05,4.56,173.98,57.57,42.57,122.01 -2BEMC,ASN,148,9.16,5.3,174.98,52.47,40.07,122.21 -2BEMC,ASP,149,7.64,5.0,179.78,54.27,42.07,123.41 -2BEMC,GLY,150,8.81,,174.68,47.27,,109.71 -2BEMC,GLY,151,8.33,,175.28,44.37,,105.71 -2BEMC,ALA,152,7.48,4.32,177.88,52.47,19.37,124.21 -2BEMC,ILE,153,8.85,4.43,174.68,58.67,37.97,125.21 -2BEMC,PRO,154,,4.65,176.18,62.57,32.97, -2BEMC,ALA,155,7.9,4.17,173.98,51.17,19.57,120.41 -2BEMC,ALA,156,7.95,3.86,176.48,53.97,18.77,114.31 -2BEMC,GLN,157,6.99,4.98,174.38,54.07,31.67,112.91 -2BEMC,VAL,158,7.91,3.8,173.58,60.77,35.17,124.51 -2BEMC,THR,159,8.18,5.16,173.38,60.87,70.57,122.11 -2BEMC,HIS,160,9.42,4.32,174.28,54.57,34.87,127.91 -2BEMC,GLN,161,8.29,4.9,175.38,54.87,28.47,122.21 -2BEMC,CYS,162,8.75,5.19,173.18,51.97,42.87,121.71 -2BEMC,ASN,163,9.73,4.95,175.18,51.67,38.97,122.21 -2BEMC,ILE,164,8.62,3.58,174.88,60.47,38.87,126.41 -2BEMC,PRO,165,,4.18,175.78,63.77,33.17, -2BEMC,ALA,166,8.2,4.06,177.58,53.17,18.67,121.51 -2BEMC,ASP,167,8.13,4.41,175.88,53.37,38.97,115.11 -2BEMC,ARG,168,7.06,4.29,173.78,53.87,32.07,118.21 -2BEMC,SER,169,8.4,4.5,174.58,56.77,65.67,112.81 -2BEMC,GLY,170,9.5,,175.58,44.97,,111.71 -2BEMC,SER,171,8.41,5.24,175.68,57.67,63.47,117.21 -2BEMC,HIS,172,9.56,4.82,174.68,57.87,38.37,127.71 -2BEMC,VAL,173,8.77,5.07,175.58,61.67,34.97,123.41 -2BEMC,ILE,174,9.55,5.38,174.38,58.87,41.17,125.01 -2BEMC,LEU,175,9.77,4.83,173.68,52.97,45.67,129.31 -2BEMC,ALA,176,8.58,4.9,175.98,50.27,22.37,132.81 -2BEMC,VAL,177,9.37,4.93,174.88,61.37,35.07,123.11 -2BEMC,TRP,178,8.9,4.77,174.08,53.27,32.27,133.21 -2BEMC,ASP,179,8.54,4.55,174.58,54.07,42.27,125.61 -2BEMC,ILE,180,7.31,3.81,179.48,59.57,35.17,125.01 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+169,2BEMC,170,LYS,182.1,58.0,33.3,29.1,,,41.9,,,,24.7,,,,,,,8.03,4.32,,1.8,1.78,,1.71,,,,,,3.0,,,,,,,,1.47,1.44,,,,,125.5,,,, diff --git a/train_model/test_targets/2BIUX.csv b/train_model/test_targets/2BIUX.csv index e81211a..873b7d8 100644 --- a/train_model/test_targets/2BIUX.csv +++ b/train_model/test_targets/2BIUX.csv @@ -1,165 +1,153 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2BIUX,GLY,2,,,,,, -2BIUX,ASN,3,,,,,, -2BIUX,PRO,4,,4.68,,63.04,33.04, -2BIUX,LEU,5,8.49,5.53,,53.19,44.93000000000001,120.69 -2BIUX,VAL,6,9.11,5.38,,58.215,35.239999999999995,114.60499999999999 -2BIUX,TYR,7,8.72,6.15,,54.955,42.745,116.07499999999999 -2BIUX,LEU,8,8.99,4.71,,53.825,45.114999999999995,115.88 -2BIUX,ASP,9,9.21,5.63,,54.504999999999995,41.739999999999995,125.53 -2BIUX,VAL,10,,,,,, -2BIUX,ASP,11,,,,,, -2BIUX,ALA,12,,,,,, -2BIUX,ASN,13,7.6,,,52.69,38.96,112.18 -2BIUX,GLY,14,8.09,,,44.53,,112.94 -2BIUX,LYS,15,,,,,, -2BIUX,PRO,16,,,,,, -2BIUX,LEU,17,9.71,4.6,,54.855000000000004,43.435,122.35 -2BIUX,GLY,18,7.675,,,44.175,,104.325 -2BIUX,ARG,19,8.33,5.51,,54.885000000000005,34.34,121.175 -2BIUX,VAL,20,9.485,4.6,,61.04,34.435,126.035 -2BIUX,VAL,21,8.9,4.94,,61.79,33.56,126.515 -2BIUX,LEU,22,9.59,4.94,,53.455,43.205,128.46 -2BIUX,GLU,23,8.594999999999999,4.96,,54.875,31.92,122.18 -2BIUX,LEU,24,8.4,4.89,,52.17,42.945,124.11 -2BIUX,LYS,25,8.855,4.52,,53.655,27.634999999999998,124.75999999999999 -2BIUX,ALA,26,8.15,3.71,,54.175,18.869999999999997,128.16500000000002 -2BIUX,ASP,27,9.085,4.2,,55.22,38.535,113.64 -2BIUX,VAL,28,7.555,4.18,,63.894999999999996,35.335,119.375 -2BIUX,VAL,29,8.24,4.58,,57.46,31.525,113.225 -2BIUX,PRO,30,,4.37,,65.1,31.43, -2BIUX,LYS,31,10.74,4.04,,60.215,31.71,122.15 -2BIUX,THR,32,10.32,,,63.97,68.23,124.19999999999999 -2BIUX,ALA,33,9.235,4.1,,55.92,18.69,125.125 -2BIUX,GLU,34,8.024999999999999,4.5,,58.085,28.265,117.14 -2BIUX,ASN,35,7.095,4.0,,56.68,39.665,114.53 -2BIUX,PHE,36,7.05,4.03,,62.0,40.485,116.8 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+84,2BIUX,92,HIS,,56.849,25.918,,,,,,,,,,,,,,,10.873,,,,,,,,,,,,,,,,,,,,,,,,,,123.496,,,, +85,2BIUX,93,VAL,,63.355,32.747,,,,,,,,,17.074,21.463,,,,,7.022,,,,,,,,,,,,,,,,,,,,,,,,,,113.937,,,, +86,2BIUX,94,GLY,,45.541,,,,,,,,,,,,,,,,7.303,,,,,,,,,,,,,,,,,,,,,,,,,,105.65,,,, +87,2BIUX,96,GLY,,44.942,,,,,,,,,,,,,,,,9.013,,,,,,,,,,,,,,,,,,,,,,,,,,109.813,,,, +88,2BIUX,97,VAL,,64.497,33.578,,,,,,,,,23.617,,,,,,6.648,,,,,,,,,,,,,,,,,,,,,,,,,,119.609,,,, +89,2BIUX,98,LEU,,53.2,44.008,,23.31,26.487,,,,,,,,,,,,7.364,,,,,,,,,,,,,,,,,,,,,,,,,,129.76,,,, +90,2BIUX,99,SER,,55.295,64.745,,,,,,,,,,,,,,,8.264,,,,,,,,,,,,,,,,,,,,,,,,,,120.986,,,, +91,2BIUX,100,MET,,53.53,31.036,,,,,,,,,,,,,,,8.552,,,,,,,,,,,,,,,,,,,,,,,,,,123.363,,,, +92,2BIUX,103,ALA,,50.311,19.254,,,,,,,,,,,,,,,8.84,,,,,,,,,,,,,,,,,,,,,,,,,,123.298,,,, +93,2BIUX,104,GLY,,43.426,,,,,,,,,,,,,,,,8.163,,,,,,,,,,,,,,,,,,,,,,,,,,109.332,,,, +94,2BIUX,106,ASN,,54.347,36.992,,,,,,,,,,,,,,,8.957,,,,,,,,,,,,,,,,,,,,,,,,,,118.8,,,, +95,2BIUX,107,THR,,60.006,68.88,,,,,,,,,,20.386,,,,,10.331,,,,,,,,,,,,,,,,,,,,,,,,,,110.537,,,, +96,2BIUX,108,ASN,,55.674,39.653,,,,,,,,,,,,,,,7.108,,,,,,,,,,,,,,,,,,,,,,,,,,120.109,,,, +97,2BIUX,109,GLY,,45.912,,,,,,,,,,,,,,,,9.175,,,,,,,,,,,,,,,,,,,,,,,,,,110.969,,,, +98,2BIUX,110,SER,,57.57,66.033,,,,,,,,,,,,,,,8.873,,,,,,,,,,,,,,,,,,,,,,,,,,117.209,,,, +99,2BIUX,111,GLN,,57.754,32.098,,,,,,,,35.034,,,,,,,8.5,,,,,,,,,,,,,,,,,,,,,,,,,,124.853,,,, +100,2BIUX,112,PHE,,55.263,42.993,,,,,,,,,,,,,,,8.801,,,,,,,,,,,,,,,,,,,,,,,,,,118.912,,,, +101,2BIUX,113,PHE,,54.918,43.744,,,,,,,,,,,,,,,9.726,,,,,,,,,,,,,,,,,,,,,,,,,,115.186,,,, +102,2BIUX,114,ILE,,59.221,40.82,,13.305,,,,,,,,17.254,,,,,8.765,,,,,,,,,,,,,,,,,,,,,,,,,,117.438,,,, +103,2BIUX,115,CYS,,60.45,29.146,,,,,,,,,,,,,,,9.081,,,,,,,,,,,,,,,,,,,,,,,,,,125.575,,,, +104,2BIUX,116,THR,,61.079,67.53,,,,,,,,,,22.591,,,,,8.852,,,,,,,,,,,,,,,,,,,,,,,,,,113.613,,,, +105,2BIUX,117,ILE,,59.666,51.876,,14.437,,,,,,,,16.754,,,,,7.608,,,,,,,,,,,,,,,,,,,,,,,,,,118.139,,,, +106,2BIUX,118,LYS,,57.421,32.995,29.174,,,41.183,,,,23.722,,,,,,,8.273,,,,,,,,,,,,,,,,,,,,,,,,,,120.946,,,, +107,2BIUX,119,THR,,57.013,67.864,,,,,,,,,,19.868,,,,,7.835,,,,,,,,,,,,,,,,,,,,,,,,,,121.317,,,, +108,2BIUX,120,ASP,,56.355,39.592,,,,,,,,,,,,,,,8.422,,,,,,,,,,,,,,,,,,,,,,,,,,121.678,,,, +109,2BIUX,121,TRP,,59.762,26.91,,,,,,,,,,,,,,,7.375,,,,,,,,,,,,,,,,,,,,,,,,,,118.433,,,, +110,2BIUX,122,LEU,,54.316,38.885,,20.832,24.573,,,,,,,,,,,,7.115,,,,,,,,,,,,,,,,,,,,,,,,,,119.95,,,, +111,2BIUX,123,ASP,,55.872,39.294,,,,,,,,,,,,,,,7.563,,,,,,,,,,,,,,,,,,,,,,,,,,122.826,,,, +112,2BIUX,124,GLY,,44.981,,,,,,,,,,,,,,,,9.51,,,,,,,,,,,,,,,,,,,,,,,,,,111.488,,,, +113,2BIUX,125,LYS,,56.321,35.304,28.581,,,41.679,,,,24.544,,,,,,,7.874,,,,,,,,,,,,,,,,,,,,,,,,,,115.604,,,, +114,2BIUX,126,HIS,,54.977,31.765,,,,,,,,,,,,,,,7.524,,,,,,,,,,,,,,,,,,,,,,,,,,119.225,,,, +115,2BIUX,127,VAL,,63.667,33.346,,,,,,,,,20.192,,,,,,8.559,,,,,,,,,,,,,,,,,,,,,,,,,,124.637,,,, +116,2BIUX,128,VAL,,62.823,30.98,,,,,,,,,16.719,,,,,,9.647,,,,,,,,,,,,,,,,,,,,,,,,,,133.655,,,, +117,2BIUX,129,PHE,,55.229,41.992,,,,,,,,,,,,,,,8.233,,,,,,,,,,,,,,,,,,,,,,,,,,117.705,,,, +118,2BIUX,130,GLY,,46.844,,,,,,,,,,,,,,,,7.289,,,,,,,,,,,,,,,,,,,,,,,,,,107.433,,,, +119,2BIUX,131,HIS,,55.407,34.531,,,,,,,,,,,,,,,8.463,,,,,,,,,,,,,,,,,,,,,,,,,,118.887,,,, +120,2BIUX,132,VAL,,64.115,32.28,,,,,,,,,21.454,,,,,,8.688,,,,,,,,,,,,,,,,,,,,,,,,,,122.755,,,, +121,2BIUX,133,LYS,,56.435,35.052,28.355,,,41.305,,,,24.226,,,,,,,9.601,,,,,,,,,,,,,,,,,,,,,,,,,,132.098,,,, +122,2BIUX,134,GLU,,44.348,33.652,,,,,,,,35.293,,,,,,,7.914,,,,,,,,,,,,,,,,,,,,,,,,,,115.734,,,, +123,2BIUX,135,GLY,,46.215,,,,,,,,,,,,,,,,8.864,,,,,,,,,,,,,,,,,,,,,,,,,,109.093,,,, +124,2BIUX,136,MET,,56.688,29.725,,,,,,,,32.394,,,,,,,9.016,,,,,,,,,,,,,,,,,,,,,,,,,,122.555,,,, +125,2BIUX,137,ASP,,56.695,38.87,,,,,,,,,,,,,,,9.165,,,,,,,,,,,,,,,,,,,,,,,,,,116.781,,,, +126,2BIUX,138,VAL,,66.019,30.154,,,,,,,,,,,,,,,7.469,,,,,,,,,,,,,,,,,,,,,,,,,,124.038,,,, +127,2BIUX,139,VAL,,66.918,30.8,,,,,,,,,23.026,21.111,,,,,7.551,,,,,,,,,,,,,,,,,,,,,,,,,,120.937,,,, +128,2BIUX,140,LYS,,57.849,30.513,26.075,,,40.597,,,,23.524,,,,,,,8.151,,,,,,,,,,,,,,,,,,,,,,,,,,117.307,,,, +129,2BIUX,141,LYS,,59.443,32.548,29.367,,,41.574,,,,24.758,,,,,,,7.55,,,,,,,,,,,,,,,,,,,,,,,,,,120.955,,,, +130,2BIUX,142,ILE,,66.953,37.978,,,,,,,,,,,,,,,8.143,,,,,,,,,,,,,,,,,,,,,,,,,,120.951,,,, +131,2BIUX,143,GLU,,58.741,30.574,,,,,,,,35.928,,,,,,,8.214,,,,,,,,,,,,,,,,,,,,,,,,,,117.661,,,, +132,2BIUX,144,SER,,60.918,62.816,,,,,,,,,,,,,,,7.34,,,,,,,,,,,,,,,,,,,,,,,,,,113.53,,,, +133,2BIUX,145,PHE,,57.553,39.231,,,,,,,,,,,,,,,7.717,,,,,,,,,,,,,,,,,,,,,,,,,,119.714,,,, +134,2BIUX,146,GLY,,44.278,,,,,,,,,,,,,,,,7.816,,,,,,,,,,,,,,,,,,,,,,,,,,105.309,,,, +135,2BIUX,147,SER,,57.928,66.182,,,,,,,,,,,,,,,8.244,,,,,,,,,,,,,,,,,,,,,,,,,,110.059,,,, +136,2BIUX,150,GLY,,44.443,,,,,,,,,,,,,,,,8.09,,,,,,,,,,,,,,,,,,,,,,,,,,113.365,,,, +137,2BIUX,151,LYS,,56.65,32.716,28.44,,,41.592,,,,23.99,,,,,,,7.295,,,,,,,,,,,,,,,,,,,,,,,,,,119.568,,,, +138,2BIUX,152,THR,,59.776,71.238,,,,,,,,,,21.504,,,,,8.77,,,,,,,,,,,,,,,,,,,,,,,,,,116.626,,,, +139,2BIUX,153,SER,,58.93,63.532,,,,,,,,,,,,,,,9.418,,,,,,,,,,,,,,,,,,,,,,,,,,116.579,,,, +140,2BIUX,154,LYS,,54.33,38.136,28.604,,,41.683,,,,24.954,,,,,,,7.364,,,,,,,,,,,,,,,,,,,,,,,,,,118.384,,,, +141,2BIUX,155,LYS,,56.829,31.986,28.533,,,41.079,,,,24.112,,,,,,,8.866,,,,,,,,,,,,,,,,,,,,,,,,,,123.525,,,, +142,2BIUX,156,ILE,,59.435,36.879,,12.75,,,,,,,,18.767,,,,,9.304,,,,,,,,,,,,,,,,,,,,,,,,,,132.316,,,, +143,2BIUX,157,VAL,,60.97,36.179,,,,,,,,,19.7,21.63,,,,,8.891,,,,,,,,,,,,,,,,,,,,,,,,,,127.69,,,, +144,2BIUX,158,ILE,,60.839,37.09,,12.603,,,,,,,,18.44,,,,,9.109,,,,,,,,,,,,,,,,,,,,,,,,,,126.609,,,, +145,2BIUX,159,THR,,64.124,68.105,,,,,,,,,,21.52,,,,,8.826,,,,,,,,,,,,,,,,,,,,,,,,,,123.671,,,, +146,2BIUX,160,ASP,,53.581,44.47,,,,,,,,,,,,,,,8.112,,,,,,,,,,,,,,,,,,,,,,,,,,116.523,,,, +147,2BIUX,161,CYS,,55.235,30.615,,,,,,,,,,,,,,,8.297,,,,,,,,,,,,,,,,,,,,,,,,,,120.683,,,, +148,2BIUX,162,GLY,,45.463,,,,,,,,,,,,,,,,6.586,,,,,,,,,,,,,,,,,,,,,,,,,,101.598,,,, +149,2BIUX,163,GLN,,54.683,30.677,,,,,,,,32.321,,,,,,,9.113,,,,,,,,,,,,,,,,,,,,,,,,,,120.876,,,, +150,2BIUX,164,LEU,,55.551,43.38,,22.597,25.77,,,,,,,,,,,,9.089,,,,,,,,,,,,,,,,,,,,,,,,,,127.248,,,, +151,2BIUX,165,SER,,59.915,64.239,,,,,,,,,,,,,,,8.118,,,,,,,,,,,,,,,,,,,,,,,,,,120.468,,,, diff --git a/train_model/test_targets/2BJDA.csv b/train_model/test_targets/2BJDA.csv index 678247f..15deb15 100644 --- a/train_model/test_targets/2BJDA.csv +++ b/train_model/test_targets/2BJDA.csv @@ -1,91 +1,101 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2BJDA,MET,12,8.41,4.71,,,, -2BJDA,LEU,13,7.93,4.48,,,, -2BJDA,LYS,14,8.95,4.97,,,, 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-2BJDA,ASP,51,7.69,4.69,,,, -2BJDA,GLY,52,8.02,,,,, -2BJDA,SER,53,8.18,4.87,,,, -2BJDA,VAL,54,8.49,4.97,,,, -2BJDA,GLU,55,9.3,5.11,,,, -2BJDA,VAL,56,9.3,4.93,,,, -2BJDA,VAL,57,8.08,4.66,,,, -2BJDA,ALA,58,9.11,5.47,,,, -2BJDA,GLU,59,9.86,5.81,,,, -2BJDA,GLY,60,8.68,,,,, -2BJDA,TYR,61,8.56,4.86,,,, -2BJDA,GLU,62,9.06,3.88,,,, -2BJDA,GLU,63,9.27,4.19,,,, -2BJDA,ALA,64,7.05,4.26,,,, -2BJDA,LEU,65,8.53,3.9,,,, -2BJDA,SER,66,8.34,4.22,,,, -2BJDA,LYS,67,7.66,4.17,,,, -2BJDA,LEU,68,8.42,3.78,,,, -2BJDA,LEU,69,8.66,3.89,,,, -2BJDA,GLU,70,7.49,3.97,,,, -2BJDA,ARG,71,7.41,4.26,,,, -2BJDA,ILE,72,8.64,3.76,,,, -2BJDA,LYS,73,7.71,3.98,,,, -2BJDA,GLN,74,7.24,4.36,,,, -2BJDA,GLY,75,8.2,,,,, -2BJDA,PRO,76,,4.17,,,, -2BJDA,PRO,77,,4.31,,,, -2BJDA,ALA,78,8.06,4.4,,,, -2BJDA,ALA,79,7.68,4.63,,,, -2BJDA,GLU,80,8.41,4.7,,,, -2BJDA,VAL,81,8.98,3.7,,,, -2BJDA,GLU,82,9.58,4.5,,,, -2BJDA,LYS,83,7.73,4.7,,,, -2BJDA,VAL,84,8.56,5.15,,,, -2BJDA,ASP,85,9.29,5.3,,,, -2BJDA,TYR,86,8.32,6.17,,,, 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+3,2BJDA,7,SER,,,,,,,,,,,,,,,,,,8.064,4.476,,3.942,3.758,,,,,,,,,,,,,,,,,,,,,,116.136,,,, +4,2BJDA,8,ASP,,,,,,,,,,,,,,,,,,8.346,4.706,,2.843,2.785,,,,,,,,,,,,,,,,,,,,,,122.032,,,, +5,2BJDA,9,THR,,,,,,,,,,,,,,,,,,8.0,4.382,4.314,,,,,,,,,,,,,,,,,,,,,,,,112.407,,,, +6,2BJDA,10,GLU,,,,,,,,,,,,,,,,,,8.206,4.338,,,,,,,,,,,,,,,,,,,2.314,2.259,,,,,,,,, +7,2BJDA,11,VAL,,,,,,,,,,,,,,,,,,7.912,4.127,2.097,,,,,,,,,,,,,,,,,,,,,,,,119.527,,,, +8,2BJDA,12,PHE,,,,,,,,,,,,,,,,,,8.127,4.613,,3.222,3.092,7.296,,,,,,7.195,,,,,,,,,,,,,,,122.599,,,, +9,2BJDA,13,GLU,,,,,,,,,,,,,,,,,,8.191,4.395,,1.989,2.134,,,,,,,,,,,,,,,,,,,,,,120.273,,,, +10,2BJDA,14,MET,,,,,,,,,,,,,,,,,,8.406,4.706,,2.324,2.218,,,,,,,,,,,,,,,,,,,,,,119.364,,,, +11,2BJDA,15,LEU,,,,,,,,,,,,,,,,,,7.927,4.483,,1.172,0.454,0.222,-0.099,,,,,,,,,,1.172,,,,,,,,,,123.115,,,, +12,2BJDA,16,LYS,,,,,,,,,,,,,,,,,,8.953,4.968,,,,,,,,,,,,,,,,,,,,,,,,,119.774,,,, +13,2BJDA,17,ARG,,,,,,,,,,,,,,,,,,8.462,5.636,,,,,,,,,,,,,,,,,,,,,,,,,120.285,,,, +14,2BJDA,18,MET,,,,,,,,,,,,,,,,,,10.153,5.237,,2.152,1.895,,,,,,1.753,,,,,,,,,,,,,,,,127.633,,,, +15,2BJDA,19,TYR,,,,,,,,,,,,,,,,,,8.812,5.231,,,,7.108,,,,,,6.807,,,,,,,,,,,,,,,127.366,,,, +16,2BJDA,20,ALA,,,,,,,,,,,,,,,,,,9.122,5.436,1.126,,,,,,,,,,,,,,,,,,,,,,,,127.594,,,, +17,2BJDA,21,ARG,,,,,,,,,,,,,,,,,,9.064,5.237,,1.939,1.81,,3.282,,,3.155,7.625,,,,,,,,,,,,,,,,122.39,,118.455,, +18,2BJDA,22,VAL,,,,,,,,,,,,,,,,,,9.081,4.572,1.733,,,,,,,,,,,,,,,0.859,,,0.81,,,,,,125.29,,,, +19,2BJDA,23,TYR,,,,,,,,,,,,,,,,,,8.77,5.09,,2.799,3.203,7.15,,,,,,6.809,,,,,,,,,,,,,,,122.407,,,, +20,2BJDA,24,GLY,,,,,,,,,,,,,,,,,,9.125,4.4355,,,,,,,,,,,,,,,,,,,,,,,,,109.928,,,, +21,2BJDA,25,LEU,,,,,,,,,,,,,,,,,,8.872,4.879,,1.998,1.722,,,,,,,,,,,,1.814,,,,,,,,,,129.193,,,, +22,2BJDA,26,VAL,,,,,,,,,,,,,,,,,,7.879,4.5,1.852,,,,,,,,,,,,,,,0.704,,,0.467,,,,,,111.296,,,, +23,2BJDA,27,GLN,,,,,,,,,,,,,,,,,,7.878,5.098,,2.095,2.054,,,,,,,,,,6.629,7.701,,,,,2.495,2.266,,,,,118.862,,,,111.441 +24,2BJDA,28,GLY,,,,,,,,,,,,,,,,,,10.409,4.1370000000000005,,,,,,,,,,,,,,,,,,,,,,,,,112.946,,,, +25,2BJDA,29,VAL,,,,,,,,,,,,,,,,,,7.892,4.684,2.403,,,,,,,,,,,,,,,0.755,,,0.694,,,,,,108.865,,,, +26,2BJDA,30,GLY,,,,,,,,,,,,,,,,,,10.2,,,,,,,,,,,,,,,,,,,,,,,,,,114.845,,,, +27,2BJDA,31,PHE,,,,,,,,,,,,,,,,,,9.7,3.827,,3.866,2.94,7.108,,,,,,6.807,,,,,,,,,,,,,,,124.728,,,, +28,2BJDA,32,ARG,,,,,,,,,,,,,,,,,,9.144,4.707,,,,,,,,,,,,,,,,,,,1.637,1.541,,,,,117.861,,,, +29,2BJDA,33,LYS,,,,,,,,,,,,,,,,,,8.922,4.081,,1.92,1.859,,,,,,,,,,,,,,,,,,,,,,118.904,,,, +30,2BJDA,34,PHE,,,,,,,,,,,,,,,,,,7.754,4.288,,3.37,3.22,7.127,,,,,,7.187,,,,,,,,,,,,,,,119.339,,,, +31,2BJDA,35,VAL,,,,,,,,,,,,,,,,,,8.376,3.088,2.21,,,,,,,,,,,,,,,1.129,,,0.873,,,,,,118.429,,,, +32,2BJDA,36,GLN,,,,,,,,,,,,,,,,,,8.296,3.401,,2.608,2.232,,,,,,,,,,7.944,7.245,,,,,2.382,1.865,,,,,118.756,,,,113.062 +33,2BJDA,37,ILE,,,,,,,,,,,,,,,,,,8.483,3.638,1.708,,,0.812,,,,,,,,,,,,,1.585,1.189,0.579,,,,,,117.723,,,, +34,2BJDA,38,HIS,,,,,,,,,,,,,,,,,,7.026,4.043,,,,,5.651,,,,,,,,,,,,,,,,,,,,117.848,,,, +35,2BJDA,39,ALA,,,,,,,,,,,,,,,,,,8.811,3.654,0.489,,,,,,,,,,,,,,,,,,,,,,,,121.962,,,, +36,2BJDA,40,ILE,,,,,,,,,,,,,,,,,,8.446,3.997,1.914,,,1.089,,,,,,,,,,,,,,,1.042,,,,,,118.152,,,, +37,2BJDA,41,ARG,,,,,,,,,,,,,,,,,,7.532,4.137,,2.027,1.959,,,,,,,,,,,,,,,,1.828,1.739,,,,,120.361,,,, +38,2BJDA,42,LEU,,,,,,,,,,,,,,,,,,7.61,4.466,,,,1.022,0.871,,,,,,,,,,1.78,,,,,,,,,,116.782,,,, +39,2BJDA,43,GLY,,,,,,,,,,,,,,,,,,7.936,4.147,,,,,,,,,,,,,,,,,,,,,,,,,109.245,,,, +40,2BJDA,44,ILE,,,,,,,,,,,,,,,,,,8.452,4.415,1.668,,,0.979,,,,,,,,,,,,,,,0.837,,,,,,122.642,,,, +41,2BJDA,45,LYS,,,,,,,,,,,,,,,,,,8.233,4.757,,2.074,1.904,,,,,,,,,,,,,,,,1.559,1.309,,7.371,,,124.79,,,, +42,2BJDA,46,GLY,,,,,,,,,,,,,,,,,,8.728,3.2640000000000002,,,,,,,,,,,,,,,,,,,,,,,,,108.334,,,, +43,2BJDA,47,TYR,,,,,,,,,,,,,,,,,,8.59,4.684,,2.71,2.539,6.609,,,,,,6.539,,,,,,,,,,,,,,,119.691,,,, +44,2BJDA,48,ALA,,,,,,,,,,,,,,,,,,7.896,5.803,1.563,,,,,,,,,,,,,,,,,,,,,,,,118.372,,,, +45,2BJDA,49,LYS,,,,,,,,,,,,,,,,,,9.816,5.64,,2.047,1.917,,,,,,,,,,,,,,,,1.575,1.418,,,,,123.305,,,, +46,2BJDA,50,ASN,,,,,,,,,,,,,,,,,,8.406,5.151,,3.13,2.822,,,,,,,,,,,,,,,,,,,,,,126.089,109.769,,, +47,2BJDA,51,LEU,,,,,,,,,,,,,,,,,,8.38,4.996,,2.034,1.568,,,,,,,,,,,,1.688,,,,,,,,,,124.169,,,, +48,2BJDA,52,PRO,,,,,,,,,,,,,,,,,,,4.344,,2.257,1.991,,,,,,,,,,,,,,,,,,,,,,,,,, +49,2BJDA,53,ASP,,,,,,,,,,,,,,,,,,7.691,4.689,,3.211,2.727,,,,,,,,,,,,,,,,,,,,,,115.306,,,, +50,2BJDA,54,GLY,,,,,,,,,,,,,,,,,,8.016,4.125,,,,,,,,,,,,,,,,,,,,,,,,,107.509,,,, +51,2BJDA,55,SER,,,,,,,,,,,,,,,,,,8.182,4.87,,,,,,,,,,,,,,,,,,,,,,,,,118.507,,,, +52,2BJDA,56,VAL,,,,,,,,,,,,,,,,,,8.49,4.967,1.559,,,,,,,,,,,,,,,,,,,,,,,,119.783,,,, +53,2BJDA,57,GLU,,,,,,,,,,,,,,,,,,9.302,5.109,,,,,,,,,,,,,,,,,,,,,,,,,127.025,,,, +54,2BJDA,58,VAL,,,,,,,,,,,,,,,,,,9.3,4.932,1.92,,,,,,,,,,,,,,,1.021,,,0.905,,,,,,126.316,,,, +55,2BJDA,59,VAL,,,,,,,,,,,,,,,,,,8.083,4.664,1.555,,,,,,,,,,,,,,,0.931,,,0.899,,,,,,125.889,,,, +56,2BJDA,60,ALA,,,,,,,,,,,,,,,,,,9.11,5.474,1.199,,,,,,,,,,,,,,,,,,,,,,,,127.239,,,, +57,2BJDA,61,GLU,,,,,,,,,,,,,,,,,,9.861,5.814,,2.442,2.381,,,,,,,,,,,,,,,,2.731,2.649,,,,,120.427,,,, +58,2BJDA,62,GLY,,,,,,,,,,,,,,,,,,8.679,4.2379999999999995,,,,,,,,,,,,,,,,,,,,,,,,,107.881,,,, +59,2BJDA,63,TYR,,,,,,,,,,,,,,,,,,8.561,4.857,,2.908,3.523,7.244,,,,,,6.923,,,,,,,,,,,,,,,119.836,,,, +60,2BJDA,64,GLU,,,,,,,,,,,,,,,,,,9.06,3.88,,,,,,,,,,,,,,,,,,,,,,,,,123.256,,,, +61,2BJDA,65,GLU,,,,,,,,,,,,,,,,,,9.266,4.193,,2.211,2.085,,,,,,,,,,,,,,,,2.425,2.334,,,,,118.123,,,, +62,2BJDA,66,ALA,,,,,,,,,,,,,,,,,,7.054,4.265,1.783,,,,,,,,,,,,,,,,,,,,,,,,122.105,,,, +63,2BJDA,67,LEU,,,,,,,,,,,,,,,,,,8.533,3.902,,,,1.05,0.829,,,,,,,,,,1.793,,,,,,,,,,118.041,,,, +64,2BJDA,68,SER,,,,,,,,,,,,,,,,,,8.338,4.225,,4.119,4.085,,,,,,,,,,,,,,,,,,,,,,113.989,,,, +65,2BJDA,69,LYS,,,,,,,,,,,,,,,,,,7.659,4.168,,2.184,1.907,,,,,,,,,,,,,,,,,,,,,,122.189,,,, +66,2BJDA,70,LEU,,,,,,,,,,,,,,,,,,8.417,3.784,,1.979,1.499,0.721,0.665,,,,,,,,,,1.339,,,,,,,,,,121.428,,,, +67,2BJDA,71,LEU,,,,,,,,,,,,,,,,,,8.665,3.891,,1.991,1.528,0.529,0.304,,,,,,,,,,1.288,,,,,,,,,,120.355,,,, +68,2BJDA,72,GLU,,,,,,,,,,,,,,,,,,7.488,3.967,,2.346,2.21,,,,,,,,,,,,,,,,,,,,,,116.089,,,, +69,2BJDA,73,ARG,,,,,,,,,,,,,,,,,,7.412,4.263,,1.962,1.401,,2.717,,,2.499,,,,,,,,,,,,,,,,,116.043,,,, +70,2BJDA,74,ILE,,,,,,,,,,,,,,,,,,8.637,3.763,2.194,,,0.721,,,,,,,,,,,,,1.863,1.187,1.017,,,,,,120.613,,,, +71,2BJDA,75,LYS,,,,,,,,,,,,,,,,,,7.707,3.985,,1.973,1.865,,,,,,,,3.079,2.834,,,,,,,,,,,,,112.553,,,, +72,2BJDA,76,GLN,,,,,,,,,,,,,,,,,,7.237,4.359,,,,,,,,,,,,,7.515,6.835,,,,,,,,,,,115.951,,,,111.696 +73,2BJDA,77,GLY,,,,,,,,,,,,,,,,,,8.196,3.245,,,,,,,,,,,,,,,,,,,,,,,,,102.541,,,, +74,2BJDA,78,PRO,,,,,,,,,,,,,,,,,,,4.167,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +75,2BJDA,79,PRO,,,,,,,,,,,,,,,,,,,4.311,,2.455,2.115,,3.777,,,3.729,,,,,,,,,,,,,,,,,,,,, +76,2BJDA,80,ALA,,,,,,,,,,,,,,,,,,8.059,4.4,1.539,,,,,,,,,,,,,,,,,,,,,,,,115.584,,,, +77,2BJDA,81,ALA,,,,,,,,,,,,,,,,,,7.677,4.627,1.507,,,,,,,,,,,,,,,,,,,,,,,,117.902,,,, +78,2BJDA,82,GLU,,,,,,,,,,,,,,,,,,8.406,4.703,,2.123,2.065,,,,,,,,,,,,,,,,2.324,2.208,,,,,118.961,,,, +79,2BJDA,83,VAL,,,,,,,,,,,,,,,,,,8.985,3.702,2.11,,,,,,,,,,,,,,,,,,,,,,,,127.353,,,, +80,2BJDA,84,GLU,,,,,,,,,,,,,,,,,,9.581,4.497,,,,,,,,,,,,,,,,,,,2.413,2.259,,,,,129.587,,,, +81,2BJDA,85,LYS,,,,,,,,,,,,,,,,,,7.728,4.699,,1.938,1.555,,,,,,,,,,,,,,,,1.411,1.329,,,,,116.315,,,, +82,2BJDA,86,VAL,,,,,,,,,,,,,,,,,,8.56,5.151,2.156,,,,,,,,,,,,,,,1.055,,,0.946,,,,,,122.273,,,, +83,2BJDA,87,ASP,,,,,,,,,,,,,,,,,,9.287,5.3,,2.997,2.813,,,,,,,,,,,,,,,,,,,,,,128.937,,,, +84,2BJDA,88,TYR,,,,,,,,,,,,,,,,,,8.32,6.168,,2.936,2.847,6.801,,,,,,7.005,,,,,,,,,,,,,,,119.523,,,, +85,2BJDA,89,SER,,,,,,,,,,,,,,,,,,9.241,4.652,,,,,,,,,,,,,,,,,,,,,,,,,112.905,,,, +86,2BJDA,90,PHE,,,,,,,,,,,,,,,,,,8.988,6.058,,3.263,3.182,7.495,,,,,,7.246,,,,,,,,,,,,7.33,,,119.867,,,, +87,2BJDA,91,SER,,,,,,,,,,,,,,,,,,9.839,4.92,,4.228,3.994,,,,,,,,,,,,,,,,,,,,,,117.0,,,, +88,2BJDA,92,GLU,,,,,,,,,,,,,,,,,,8.513,4.512,,,,,,,,,,,,,,,,,,,2.539,2.473,,,,,,,,, +89,2BJDA,93,TYR,,,,,,,,,,,,,,,,,,8.753,4.123,,2.834,2.604,6.99,,,,,,6.79,,,,,,,,,,,,,,,123.396,,,, +90,2BJDA,94,LYS,,,,,,,,,,,,,,,,,,8.961,4.483,,1.784,1.635,,,,,,,,,,,,,,,,,,,,,,126.537,,,, +91,2BJDA,95,GLY,,,,,,,,,,,,,,,,,,7.364,3.5875,,,,,,,,,,,,,,,,,,,,,,,,,112.161,,,, +92,2BJDA,96,GLU,,,,,,,,,,,,,,,,,,7.531,3.932,,1.327,0.932,,,,,,,,,,,,,,,,1.627,1.395,,,,,118.048,,,, +93,2BJDA,97,PHE,,,,,,,,,,,,,,,,,,7.981,5.062,,3.661,3.086,7.373,,,,,,7.305,,,,,,,,,,,,6.885,,,117.114,,,, +94,2BJDA,98,GLU,,,,,,,,,,,,,,,,,,9.233,4.707,,,,,,,,,,,,,,,,,,,2.387,2.3,,,,,118.989,,,, +95,2BJDA,99,ASP,,,,,,,,,,,,,,,,,,8.299,4.898,,,,,,,,,,,,,,,,,,,,,,,,,120.486,,,, +96,2BJDA,100,PHE,,,,,,,,,,,,,,,,,,9.22,5.409,,3.298,2.991,6.724,,,,,,6.888,,,,,,,,,,,,6.847,,,121.75,,,, +97,2BJDA,101,GLU,,,,,,,,,,,,,,,,,,7.956,4.795,,1.876,1.685,,,,,,,,,,,,,,,,2.471,2.354,,,,,129.018,,,, +98,2BJDA,102,THR,,,,,,,,,,,,,,,,,,8.121,5.363,4.232,,,,,,,,,,,,,,,,,,1.163,,,,,,107.638,,,, +99,2BJDA,103,TYR,,,,,,,,,,,,,,,,,,8.624,4.831,,3.425,2.493,6.884,,,,,,6.543,,,,,,,,,,,,,,,125.341,,,, diff --git a/train_model/test_targets/2CA5B.csv b/train_model/test_targets/2CA5B.csv index 050a405..04f27d8 100644 --- a/train_model/test_targets/2CA5B.csv +++ b/train_model/test_targets/2CA5B.csv @@ -1,62 +1,66 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2CA5B,LEU,15,8.09,,,55.53,42.15,122.3 -2CA5B,SER,16,8.12,,,58.69,63.82,114.63 -2CA5B,GLU,17,8.29,,,56.77,30.36,121.43 -2CA5B,THR,18,8.03,,,61.66,69.99,113.34 -2CA5B,PHE,19,8.25,,,57.6,39.8,121.62 -2CA5B,ASP,20,8.29,,,53.98,41.63,121.65 -2CA5B,ASP,21,8.38,,,54.97,,121.09 -2CA5B,GLY,22,8.58,,,46.2,,108.35 -2CA5B,THR,23,8.19,,,64.59,69.24,114.13 -2CA5B,GLN,24,8.39,,,57.94,,120.69 -2CA5B,THR,25,8.25,,,64.77,,115.37 -2CA5B,LEU,26,8.06,,,57.87,,112.14 -2CA5B,GLN,27,8.62,,,59.27,,117.97 -2CA5B,GLY,28,8.17,,,,, -2CA5B,GLU,29,,,,,, -2CA5B,LEU,30,7.61,,,,,120.0 -2CA5B,THR,31,8.03,,,,,121.68 -2CA5B,LEU,32,7.94,,,,,115.83 -2CA5B,ALA,33,7.96,,,,,119.74 -2CA5B,LEU,34,8.57,,,,, -2CA5B,ASP,35,,,,,, -2CA5B,LYS,36,8.09,,,,,119.08 -2CA5B,LEU,37,8.69,,,,,120.87 -2CA5B,ALA,38,7.79,,,,,121.06 -2CA5B,LYS,39,7.14,,,,,112.92 -2CA5B,ASN,40,7.49,,,,, -2CA5B,PRO,41,,,,63.29,32.1, -2CA5B,SER,42,8.28,,,,,113.95 -2CA5B,ASN,43,7.53,,,,, -2CA5B,PRO,44,,,,63.29,32.1, -2CA5B,GLN,45,7.93,,,,, -2CA5B,LEU,46,,,,,, -2CA5B,LEU,47,8.33,,,,,119.98 -2CA5B,ALA,48,8.17,,,,, -2CA5B,GLU,49,,,,,, -2CA5B,TYR,50,7.92,,,,,118.94 -2CA5B,GLN,51,8.63,,,,, -2CA5B,SER,52,,,,,, -2CA5B,LYS,53,,,,,, -2CA5B,LEU,54,8.43,,,,, -2CA5B,SER,55,8.12,,,58.69,63.82,114.63 -2CA5B,GLU,56,7.98,,,,,120.75 -2CA5B,TYR,57,8.64,,,,,119.16 -2CA5B,THR,58,8.56,,,,, -2CA5B,LEU,59,,,,,, -2CA5B,TYR,60,7.82,,,,,119.45 -2CA5B,ARG,61,8.39,,,,,124.88 -2CA5B,ASN,62,8.14,,,,,116.93 -2CA5B,ALA,63,7.75,,,,,121.61 -2CA5B,GLN,64,7.82,,,,,116.42 -2CA5B,SER,65,7.97,,,,,114.13 -2CA5B,ASN,66,8.21,,,,,114.85 -2CA5B,THR,67,7.95,,,,,113.14 -2CA5B,VAL,68,8.21,,,,, -2CA5B,LYS,69,,,,,, -2CA5B,VAL,70,8.15,,,,,121.48 -2CA5B,ILE,71,8.28,,,,,124.78 -2CA5B,LYS,72,8.39,,,,,124.94 -2CA5B,ASP,73,8.33,,,,, -2CA5B,VAL,74,,,,,, -2CA5B,ASP,75,8.54,,,,,118.15 +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,2CA5B,2,SER,,58.29,63.947,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +1,2CA5B,3,VAL,,62.075,32.838,,,,,,,,,,,,,,,8.215,,,,,,,,,,,,,,,,,,,,,,,,,,121.681,,,, +2,2CA5B,4,THR,,61.929,69.905,,,,,,,,,,,,,,,8.299,,,,,,,,,,,,,,,,,,,,,,,,,,119.46,,,, +3,2CA5B,5,VAL,,59.621,,,,,,,,,,,,,,,,8.419,,,,,,,,,,,,,,,,,,,,,,,,,,125.086,,,, +4,2CA5B,6,PRO,,63.294,32.104,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +5,2CA5B,7,ASN,,53.253,39.004,,,,,,,,,,,,,,,8.383,,,,,,,,,,,,,,,,,,,,,,,,,,118.77,,,, +6,2CA5B,8,ASP,,54.433,41.066,,,,,,,,,,,,,,,8.244,,,,,,,,,,,,,,,,,,,,,,,,,,120.477,,,, +7,2CA5B,9,ASP,,54.51,40.866,,,,,,,,,,,,,,,8.17,,,,,,,,,,,,,,,,,,,,,,,,,,120.083,,,, +8,2CA5B,10,TRP,,57.755,29.073,,,,,,,,,,,,,,,8.088,,,,,,,,,,,,,,,,,,,,,,,,,,121.933,,,, +9,2CA5B,11,THR,,62.627,69.782,,,,,,,,,,,,,,,7.927,,,,,,,,,,,,,,,,,,,,,,,,,,114.936,,,, +10,2CA5B,12,LEU,,55.636,42.058,,,,,,,,,,,,,,,7.948,,,,,,,,,,,,,,,,,,,,,,,,,,122.996,,,, +11,2CA5B,13,SER,,58.948,63.728,,,,,,,,,,,,,,,8.141,,,,,,,,,,,,,,,,,,,,,,,,,,115.942,,,, +12,2CA5B,14,SER,,58.821,63.618,,,,,,,,,,,,,,,8.196,,,,,,,,,,,,,,,,,,,,,,,,,,117.547,,,, +13,2CA5B,15,LEU,,55.53,42.147,,,,,,,,,,,,,,,8.09,,,,,,,,,,,,,,,,,,,,,,,,,,123.302,,,, +14,2CA5B,16,SER,,58.686,63.818,,,,,,,,,,,,,,,8.117,,,,,,,,,,,,,,,,,,,,,,,,,,115.625,,,, +15,2CA5B,17,GLU,,56.775,30.356,,,,,,,,,,,,,,,8.288,,,,,,,,,,,,,,,,,,,,,,,,,,122.426,,,, +16,2CA5B,18,THR,,61.664,69.99,,,,,,,,,,,,,,,8.025,,,,,,,,,,,,,,,,,,,,,,,,,,114.339,,,, +17,2CA5B,19,PHE,,57.596,39.801,,,,,,,,,,,,,,,8.253,,,,,,,,,,,,,,,,,,,,,,,,,,122.619,,,, +18,2CA5B,20,ASP,,53.978,41.627,,,,,,,,,,,,,,,8.291,,,,,,,,,,,,,,,,,,,,,,,,,,122.65,,,, +19,2CA5B,21,ASP,,54.973,40.972,,,,,,,,,,,,,,,8.376,,,,,,,,,,,,,,,,,,,,,,,,,,122.09,,,, +20,2CA5B,22,GLY,,46.205,,,,,,,,,,,,,,,,8.578,,,,,,,,,,,,,,,,,,,,,,,,,,109.345,,,, +21,2CA5B,23,THR,,64.586,69.24,,,,,,,,,,,,,,,8.185,,,,,,,,,,,,,,,,,,,,,,,,,,115.13,,,, +22,2CA5B,24,GLN,,57.937,28.661,,,,,,,,,,,,,,,8.393,,,,,,,,,,,,,,,,,,,,,,,,,,121.692,,,, +23,2CA5B,25,THR,,64.769,,,,,,,,,,,,,,,,8.248,,,,,,,,,,,,,,,,,,,,,,,,,,116.37,,,, +24,2CA5B,26,LEU,,57.871,42.54,,,,,,,,,,,,,,,8.062,,,,,,,,,,,,,,,,,,,,,,,,,,113.137,,,, +25,2CA5B,27,GLN,,59.275,,,,,,,,,,,,,,,,8.621,,,,,,,,,,,,,,,,,,,,,,,,,,118.965,,,, +26,2CA5B,28,GLY,,47.054,,,,,,,,,,,,,,,,8.17,,,,,,,,,,,,,,,,,,,,,,,,,,108.444,,,, +27,2CA5B,30,LEU,,,,,,,,,,,,,,,,,,7.607,,,,,,,,,,,,,,,,,,,,,,,,,,120.997,,,, +28,2CA5B,31,THR,,,,,,,,,,,,,,,,,,8.033,,,,,,,,,,,,,,,,,,,,,,,,,,122.68,,,, +29,2CA5B,32,LEU,,,,,,,,,,,,,,,,,,7.942,,,,,,,,,,,,,,,,,,,,,,,,,,116.829,,,, +30,2CA5B,33,ALA,,,,,,,,,,,,,,,,,,7.957,,,,,,,,,,,,,,,,,,,,,,,,,,120.74,,,, +31,2CA5B,34,LEU,,,,,,,,,,,,,,,,,,8.572,,,,,,,,,,,,,,,,,,,,,,,,,,122.026,,,, +32,2CA5B,36,LYS,,,,,,,,,,,,,,,,,,8.091,,,,,,,,,,,,,,,,,,,,,,,,,,120.083,,,, +33,2CA5B,37,LEU,,,,,,,,,,,,,,,,,,8.685,,,,,,,,,,,,,,,,,,,,,,,,,,121.866,,,, +34,2CA5B,38,ALA,,,,,,,,,,,,,,,,,,7.788,,,,,,,,,,,,,,,,,,,,,,,,,,122.06,,,, +35,2CA5B,39,LYS,,,,,,,,,,,,,,,,,,7.144,,,,,,,,,,,,,,,,,,,,,,,,,,113.918,,,, +36,2CA5B,40,ASN,,,,,,,,,,,,,,,,,,7.486,,,,,,,,,,,,,,,,,,,,,,,,,,116.101,,,, +37,2CA5B,42,SER,,,,,,,,,,,,,,,,,,8.279,,,,,,,,,,,,,,,,,,,,,,,,,,114.947,,,, +38,2CA5B,43,ASN,,,,,,,,,,,,,,,,,,7.533,,,,,,,,,,,,,,,,,,,,,,,,,,122.815,,,, +39,2CA5B,45,GLN,,,,,,,,,,,,,,,,,,7.931,,,,,,,,,,,,,,,,,,,,,,,,,,120.43,,,, +40,2CA5B,47,LEU,,,,,,,,,,,,,,,,,,8.332,,,,,,,,,,,,,,,,,,,,,,,,,,120.982,,,, +41,2CA5B,48,ALA,,,,,,,,,,,,,,,,,,8.174,,,,,,,,,,,,,,,,,,,,,,,,,,118.532,,,, +42,2CA5B,50,TYR,,,,,,,,,,,,,,,,,,7.92,,,,,,,,,,,,,,,,,,,,,,,,,,119.936,,,, +43,2CA5B,51,GLN,,,,,,,,,,,,,,,,,,8.631,,,,,,,,,,,,,,,,,,,,,,,,,,117.403,,,, +44,2CA5B,54,LEU,,,,,,,,,,,,,,,,,,8.431,,,,,,,,,,,,,,,,,,,,,,,,,,123.45,,,, +45,2CA5B,56,GLU,,,,,,,,,,,,,,,,,,7.978,,,,,,,,,,,,,,,,,,,,,,,,,,121.745,,,, +46,2CA5B,57,TYR,,,,,,,,,,,,,,,,,,8.639,,,,,,,,,,,,,,,,,,,,,,,,,,120.158,,,, +47,2CA5B,58,THR,,,,,,,,,,,,,,,,,,8.561,,,,,,,,,,,,,,,,,,,,,,,,,,115.888,,,, +48,2CA5B,60,TYR,,60.881,,,,,,,,,,,,,,,,7.821,,,,,,,,,,,,,,,,,,,,,,,,,,120.445,,,, +49,2CA5B,61,ARG,,,,,,,,,,,,,,,,,,8.391,,,,,,,,,,,,,,,,,,,,,,,,,,125.882,,,, +50,2CA5B,62,ASN,,,,,,,,,,,,,,,,,,8.137,,,,,,,,,,,,,,,,,,,,,,,,,,117.929,,,, +51,2CA5B,63,ALA,,,,,,,,,,,,,,,,,,7.747,,,,,,,,,,,,,,,,,,,,,,,,,,122.61,,,, +52,2CA5B,64,GLN,,,,,,,,,,,,,,,,,,7.818,,,,,,,,,,,,,,,,,,,,,,,,,,117.421,,,, +53,2CA5B,65,SER,,,,,,,,,,,,,,,,,,7.969,,,,,,,,,,,,,,,,,,,,,,,,,,115.13,,,, +54,2CA5B,66,ASN,,,,,,,,,,,,,,,,,,8.214,,,,,,,,,,,,,,,,,,,,,,,,,,115.847,,,, +55,2CA5B,67,THR,,,,,,,,,,,,,,,,,,7.946,,,,,,,,,,,,,,,,,,,,,,,,,,114.142,,,, +56,2CA5B,68,VAL,,,,,,,,,,,,,,,,,,8.212,,,,,,,,,,,,,,,,,,,,,,,,,,124.402,,,, +57,2CA5B,70,VAL,,,,,,,,,,,,,,,,,,8.152,,,,,,,,,,,,,,,,,,,,,,,,,,122.479,,,, +58,2CA5B,71,ILE,,,,,,,,,,,,,,,,,,8.276,,,,,,,,,,,,,,,,,,,,,,,,,,125.779,,,, +59,2CA5B,72,LYS,,,,,,,,,,,,,,,,,,8.392,,,,,,,,,,,,,,,,,,,,,,,,,,125.939,,,, +60,2CA5B,73,ASP,,,,,,,,,,,,,,,,,,8.329,,,,,,,,,,,,,,,,,,,,,,,,,,121.98,,,, +61,2CA5B,75,ASP,,,,,,,,,,,,,,,,,,8.545,,,,,,,,,,,,,,,,,,,,,,,,,,119.147,,,, +62,2CA5B,76,ALA,,,,,,,,,,,,,,,,,,8.142,,,,,,,,,,,,,,,,,,,,,,,,,,124.494,,,, +63,2CA5B,77,ALA,,,,,,,,,,,,,,,,,,8.16,,,,,,,,,,,,,,,,,,,,,,,,,,121.493,,,, +64,2CA5B,78,ILE,,,,,,,,,,,,,,,,,,7.789,,,,,,,,,,,,,,,,,,,,,,,,,,118.656,,,, diff --git a/train_model/test_targets/2CG7A.csv b/train_model/test_targets/2CG7A.csv index a07bf55..9f6bc94 100644 --- a/train_model/test_targets/2CG7A.csv +++ b/train_model/test_targets/2CG7A.csv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diff --git a/train_model/test_targets/2DGCA.csv b/train_model/test_targets/2DGCA.csv index a47f509..6a318de 100644 --- a/train_model/test_targets/2DGCA.csv +++ b/train_model/test_targets/2DGCA.csv @@ -1,50 +1,62 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2DGCA,ALA,229,7.83,4.18,,,, -2DGCA,LEU,230,7.77,4.23,,,, -2DGCA,LYS,231,7.82,4.1,,,, -2DGCA,ARG,232,7.84,4.25,,,, -2DGCA,ALA,233,8.06,4.17,,,, -2DGCA,ARG,234,8.18,4.25,,,, -2DGCA,ASN,235,8.34,4.75,,,, -2DGCA,THR,236,8.13,4.37,,,, -2DGCA,GLU,237,8.29,4.22,,,, -2DGCA,ALA,238,8.17,4.17,,,, -2DGCA,ALA,239,8.02,4.18,,,, -2DGCA,ARG,240,8.07,4.22,,,, -2DGCA,ARG,241,8.18,4.25,,,, -2DGCA,SER,242,8.14,4.35,,,, -2DGCA,ARG,243,8.18,4.25,,,, -2DGCA,ALA,244,8.08,4.18,,,, -2DGCA,ARG,245,8.29,4.45,,,, -2DGCA,LYS,246,8.24,4.17,,,, -2DGCA,LEU,247,8.11,4.4,,,, -2DGCA,GLN,248,7.85,4.43,,,, -2DGCA,ARG,249,7.98,4.23,,,, -2DGCA,MET,250,8.37,4.05,,,, -2DGCA,LYS,251,,4.07,,,, -2DGCA,GLN,252,7.98,4.11,,,, -2DGCA,LEU,253,8.22,4.18,,,, -2DGCA,GLU,254,8.42,3.96,,,, -2DGCA,ASP,255,8.46,4.45,,,, -2DGCA,LYS,256,8.05,4.18,,,, -2DGCA,VAL,257,8.37,3.43,,,, -2DGCA,GLU,258,7.84,4.04,,,, -2DGCA,GLU,259,8.25,4.17,,,, -2DGCA,LEU,260,8.68,4.03,,,, -2DGCA,LEU,261,8.88,4.03,,,, -2DGCA,SER,262,7.72,4.35,,,, -2DGCA,LYS,263,8.28,4.2,,,, -2DGCA,ASN,264,8.79,,,,, -2DGCA,TYR,265,8.32,4.37,,,, -2DGCA,HIS,266,8.03,4.38,,,, -2DGCA,LEU,267,8.73,4.06,,,, -2DGCA,GLU,268,8.82,3.97,,,, -2DGCA,ASN,269,7.78,4.45,,,, -2DGCA,GLU,270,8.03,4.17,,,, -2DGCA,VAL,271,8.59,3.41,,,, -2DGCA,ALA,272,7.75,4.02,,,, -2DGCA,ARG,273,7.8,4.03,,,, -2DGCA,LEU,274,8.43,4.04,,,, -2DGCA,LYS,275,8.79,3.84,,,, -2DGCA,LYS,276,7.32,4.12,,,, -2DGCA,LEU,277,7.61,4.21,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,2DGCA,1,VAL,,,,,,,,,,,,,,,,,,,4.2,2.33,,,,,,,,,,,,,,,1.13,,,1.03,,,,,,,,,, +1,2DGCA,2,PRO,,,,,,,,,,,,,,,,,,,4.52,,2.33,2.0,,3.77,,,3.63,,,,,,,,,,,2.08,1.98,,,,,,,,, +2,2DGCA,3,GLU,,,,,,,,,,,,,,,,,,8.47,4.35,,2.15,2.03,,,,,,,,,,,,,,,,2.53,2.53,,,,,,,,, +3,2DGCA,4,SER,,,,,,,,,,,,,,,,,,8.29,4.45,,3.85,3.83,,,,,,,,,,,,,,,,,,,,,,,,,, +4,2DGCA,5,SER,,,,,,,,,,,,,,,,,,8.26,4.48,,3.93,3.85,,,,,,,,,,,,,,,,,,,,,,,,,, +5,2DGCA,6,ASP,,,,,,,,,,,,,,,,,,,4.72,,3.07,2.63,,,,,,,,,,,,,,,,,,,,,,,,,, +6,2DGCA,7,PRO,,,,,,,,,,,,,,,,,,,,,2.43,1.82,,3.68,,,3.58,,,,,,,,,,,2.22,2.22,,,,,,,,, +7,2DGCA,8,ALA,,,,,,,,,,,,,,,,,,8.15,4.2,1.42,,,,,,,,,,,,,,,,,,,,,,,,,,,, +8,2DGCA,9,ALA,,,,,,,,,,,,,,,,,,7.83,4.18,1.43,,,,,,,,,,,,,,,,,,,,,,,,,,,, +9,2DGCA,10,LEU,,,,,,,,,,,,,,,,,,7.77,4.23,,1.71,1.71,0.9,0.85,,,,,,,,,,1.63,,,,,,,,,,,,,, +10,2DGCA,11,LYS,,,,,,,,,,,,,,,,,,7.82,4.1,,1.82,1.65,,1.48,,,1.48,,,2.99,2.99,,,,,,,1.41,1.41,,7.5,,,,,,, +11,2DGCA,12,ARG,,,,,,,,,,,,,,,,,,7.84,4.25,,1.85,1.62,,3.22,,,3.22,7.18,,,,,,,,,,1.63,1.63,,,,,,,,, +12,2DGCA,13,ALA,,,,,,,,,,,,,,,,,,8.06,4.17,1.46,,,,,,,,,,,,,,,,,,,,,,,,,,,, +13,2DGCA,14,ARG,,,,,,,,,,,,,,,,,,8.18,4.25,,1.83,1.62,,3.21,,,3.21,7.17,,,,,,,,,,1.64,1.64,,,,,,,,, +14,2DGCA,15,ASN,,,,,,,,,,,,,,,,,,8.34,4.75,,2.92,2.88,,,6.79,7.42,,,,,,,,,,,,,,,,,,,,,, +15,2DGCA,16,THR,,,,,,,,,,,,,,,,,,8.13,4.37,4.25,,,,,,,,,,,,,,,,,,1.27,,,,,,,,,, +16,2DGCA,17,GLU,,,,,,,,,,,,,,,,,,8.29,4.22,,2.11,2.11,,,,,,,,,,,,,,,,2.5,2.5,,,,,,,,, +17,2DGCA,18,ALA,,,,,,,,,,,,,,,,,,8.17,4.17,1.41,,,,,,,,,,,,,,,,,,,,,,,,,,,, +18,2DGCA,19,ALA,,,,,,,,,,,,,,,,,,8.02,4.18,1.46,,,,,,,,,,,,,,,,,,,,,,,,,,,, +19,2DGCA,20,ARG,,,,,,,,,,,,,,,,,,8.07,4.22,,1.8,1.78,,3.22,,,3.22,7.3,,,,,,,,,,1.65,1.65,,,,,,,,, +20,2DGCA,21,ARG,,,,,,,,,,,,,,,,,,8.18,4.25,,1.83,1.74,,3.22,,,3.22,7.3,,,,,,,,,,1.64,1.64,,,,,,,,, +21,2DGCA,22,SER,,,,,,,,,,,,,,,,,,8.14,4.35,,3.97,3.89,,,,,,,,,,,,,,,,,,,,,,,,,, +22,2DGCA,23,ARG,,,,,,,,,,,,,,,,,,8.18,4.25,,1.83,1.74,,3.21,,,3.21,7.3,,,,,,,,,,1.64,1.64,,,,,,,,, +23,2DGCA,24,ALA,,,,,,,,,,,,,,,,,,8.08,4.18,1.42,,,,,,,,,,,,,,,,,,,,,,,,,,,, +24,2DGCA,25,ARG,,,,,,,,,,,,,,,,,,8.29,4.45,,1.84,1.78,,3.21,,,3.21,7.3,,,,,,,,,,1.66,1.66,,,,,,,,, +25,2DGCA,26,LYS,,,,,,,,,,,,,,,,,,8.24,4.17,,1.77,1.81,,1.66,,,1.66,,,3.0,3.0,,,,,,,1.46,1.46,,7.4,,,,,,, +26,2DGCA,27,LEU,,,,,,,,,,,,,,,,,,8.11,4.4,,1.71,1.6,0.9,0.85,,,,,,,,,,1.23,,,,,,,,,,,,,, +27,2DGCA,28,GLN,,,,,,,,,,,,,,,,,,7.85,4.43,,2.52,2.52,,,,,,,,,,7.42,6.78,,,,,2.98,2.17,,,,,,,,, +28,2DGCA,29,ARG,,,,,,,,,,,,,,,,,,7.98,4.23,,1.8,1.75,,3.24,,,3.24,7.3,,,,,,,,,,1.68,1.68,,,,,,,,, +29,2DGCA,30,MET,,,,,,,,,,,,,,,,,,8.37,4.05,,2.36,2.35,,,,,,2.07,,,,,,,,,,2.58,2.53,,,,,,,,, +30,2DGCA,31,LYS,,,,,,,,,,,,,,,,,,,4.07,,1.98,1.98,,1.69,,,1.69,,,3.03,3.03,,,,,,,1.55,1.55,,,,,,,,, +31,2DGCA,32,GLN,,,,,,,,,,,,,,,,,,7.98,4.11,,2.28,2.15,,,,,,,,,,7.42,6.78,,,,,2.54,2.42,,,,,,,,, +32,2DGCA,33,LEU,,,,,,,,,,,,,,,,,,8.22,4.18,,1.82,1.77,,,,,,,,,,,,1.4,,,,,,,,,,,,,, +33,2DGCA,34,GLU,,,,,,,,,,,,,,,,,,8.42,3.96,,2.28,2.12,,,,,,,,,,,,,,,,2.64,2.43,,,,,,,,, +34,2DGCA,35,ASP,,,,,,,,,,,,,,,,,,8.46,4.45,,3.03,2.88,,,,,,,,,,,,,,,,,,,,,,,,,, +35,2DGCA,36,LYS,,,,,,,,,,,,,,,,,,8.05,4.18,,2.07,2.07,,1.59,,,1.59,,,2.95,2.95,,,,,,,1.57,1.57,,,,,,,,, +36,2DGCA,37,VAL,,,,,,,,,,,,,,,,,,8.37,3.43,2.3,,,,,,,,,,,,,,,1.05,,,0.88,,,,,,,,,, +37,2DGCA,38,GLU,,,,,,,,,,,,,,,,,,7.84,4.04,,2.3,2.25,,,,,,,,,,,,,,,,2.67,2.6,,,,,,,,, +38,2DGCA,39,GLU,,,,,,,,,,,,,,,,,,8.25,4.17,,2.32,2.24,,,,,,,,,,,,,,,,2.68,2.68,,,,,,,,, +39,2DGCA,40,LEU,,,,,,,,,,,,,,,,,,8.68,4.03,,2.12,1.89,0.93,0.83,,,,,,,,,,1.27,,,,,,,,,,,,,, +40,2DGCA,41,LEU,,,,,,,,,,,,,,,,,,8.88,4.03,,1.93,1.77,0.91,0.83,,,,,,,,,,1.49,,,,,,,,,,,,,, +41,2DGCA,42,SER,,,,,,,,,,,,,,,,,,7.72,4.35,,4.09,4.09,,,,,,,,,,,,,,,,,,,,,,,,,, +42,2DGCA,43,LYS,,,,,,,,,,,,,,,,,,8.28,4.2,,1.95,1.85,,1.47,,,1.47,,,3.0,3.0,,,,,,,1.7,1.7,,,,,,,,, +43,2DGCA,44,ASN,,,,,,,,,,,,,,,,,,8.79,,,3.24,2.72,,,7.49,6.3,,,,,,,,,,,,,,,,,,,,,, +44,2DGCA,45,TYR,,,,,,,,,,,,,,,,,,8.32,4.37,,3.28,3.18,7.08,7.08,,,,,6.83,6.83,,,,,,,,,,,,,,,,,, +45,2DGCA,46,HIS,,,,,,,,,,,,,,,,,,8.03,4.38,,3.47,3.47,,7.38,,,,,8.67,,,,,,,,,,,,,,,,,,, +46,2DGCA,47,LEU,,,,,,,,,,,,,,,,,,8.73,4.06,,2.18,1.91,0.99,0.89,,,,,,,,,,1.85,,,,,,,,,,,,,, +47,2DGCA,48,GLU,,,,,,,,,,,,,,,,,,8.82,3.97,,2.27,2.1,,,,,,,,,,,,,,,,2.5,2.5,,,,,,,,, +48,2DGCA,49,ASN,,,,,,,,,,,,,,,,,,7.78,4.45,,2.82,2.63,,,7.28,6.16,,,,,,,,,,,,,,,,,,,,,, +49,2DGCA,50,GLU,,,,,,,,,,,,,,,,,,8.03,4.17,,2.2,2.2,,,,,,,,,,,,,,,,2.45,2.45,,,,,,,,, +50,2DGCA,51,VAL,,,,,,,,,,,,,,,,,,8.59,3.41,2.15,,,,,,,,,,,,,,,1.01,,,0.84,,,,,,,,,, +51,2DGCA,52,ALA,,,,,,,,,,,,,,,,,,7.75,4.02,1.5,,,,,,,,,,,,,,,,,,,,,,,,,,,, +52,2DGCA,53,ARG,,,,,,,,,,,,,,,,,,7.8,4.03,,1.95,1.95,,3.25,,,3.19,7.33,,,,,,,,,,1.77,1.55,,,,,,,,, +53,2DGCA,54,LEU,,,,,,,,,,,,,,,,,,8.43,4.04,,1.8,1.8,1.01,0.83,,,,,,,,,,1.32,,,,,,,,,,,,,, +54,2DGCA,55,LYS,,,,,,,,,,,,,,,,,,8.79,3.84,,1.82,1.76,,1.6,,,1.6,,,3.91,2.83,,,,,,,1.62,1.62,,,,,,,,, +55,2DGCA,56,LYS,,,,,,,,,,,,,,,,,,7.32,4.12,,1.98,1.94,,1.81,,,1.81,,,3.0,3.0,,,,,,,1.6,1.6,,,,,,,,, +56,2DGCA,57,LEU,,,,,,,,,,,,,,,,,,7.61,4.21,,1.98,1.82,0.94,0.9,,,,,,,,,,1.63,,,,,,,,,,,,,, +57,2DGCA,58,VAL,,,,,,,,,,,,,,,,,,7.88,3.94,2.18,,,,,,,,,,,,,,,1.02,,,0.94,,,,,,,,,, +58,2DGCA,59,GLY,,,,,,,,,,,,,,,,,,7.85,4.01,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +59,2DGCA,60,GLU,,,,,,,,,,,,,,,,,,8.31,4.22,,2.15,2.0,,,,,,,,,,,,,,,,2.57,2.57,,,,,,,,, +60,2DGCA,61,ARG,,,,,,,,,,,,,,,,,,8.07,4.22,,1.92,1.77,,3.22,,,3.22,7.19,,,,,,,,,,1.68,1.68,,,,,,,,, diff --git a/train_model/test_targets/2EYOA.csv b/train_model/test_targets/2EYOA.csv index 5b06a6b..d558611 100644 --- a/train_model/test_targets/2EYOA.csv +++ b/train_model/test_targets/2EYOA.csv @@ -1,136 +1,139 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2EYOA,LEU,7,8.41,4.54,176.85,54.83,41.41,121.89 -2EYOA,HIS,8,8.91,5.04,173.3,54.71,30.93,117.42 -2EYOA,LYS,9,8.63,4.76,176.47,56.14,34.53,123.96 -2EYOA,GLU,10,9.43,5.06,173.32,53.31,33.18,122.93 -2EYOA,PRO,11,,4.89,174.91,63.23,32.7, -2EYOA,ALA,12,8.07,5.01,175.57,51.52,24.69,119.54 -2EYOA,THR,13,8.1,4.7,174.13,60.56,71.45,108.68 -2EYOA,LEU,14,9.2,4.13,176.81,56.85,42.96,124.9 -2EYOA,ILE,15,8.49,4.25,175.95,64.09,39.04,125.07 -2EYOA,LYS,16,8.1,4.45,174.06,56.44,35.58,114.3 -2EYOA,ALA,17,9.5,4.45,175.75,52.46,18.38,129.31 -2EYOA,ILE,18,8.07,4.11,175.3,63.38,38.45,123.43 -2EYOA,ASP,19,8.31,4.66,177.05,53.78,39.7,119.13 -2EYOA,GLY,20,8.63,,173.33,47.54,,103.86 -2EYOA,ASP,21,7.78,4.92,174.75,51.39,39.17,110.48 -2EYOA,THR,22,7.56,5.67,174.16,61.62,70.26,114.78 -2EYOA,VAL,23,9.04,4.62,172.04,60.03,36.25,118.98 -2EYOA,LYS,24,9.46,5.42,175.26,55.9,34.53,127.06 -2EYOA,LEU,25,9.45,5.22,174.47,52.98,45.68,127.07 -2EYOA,MET,26,9.57,4.86,175.25,54.59,31.49,121.93 -2EYOA,TYR,27,9.08,5.06,174.02,56.85,41.78,129.5 -2EYOA,LYS,28,9.34,3.6,177.05,57.32,29.9,127.38 -2EYOA,GLY,29,8.48,,173.75,45.54,,102.23 -2EYOA,GLN,30,7.81,5.03,173.28,52.36,31.42,118.97 -2EYOA,PRO,31,,4.88,174.43,62.62,32.09, -2EYOA,MET,32,9.64,4.64,174.4,56.02,37.02,125.81 -2EYOA,THR,33,9.03,4.56,173.03,63.85,68.48,123.89 -2EYOA,PHE,34,9.61,4.96,173.82,57.44,42.36,125.43 -2EYOA,ARG,35,9.62,5.21,176.37,52.34,32.87,123.01 -2EYOA,LEU,36,8.32,4.39,177.19,55.42,41.77,122.68 -2EYOA,LEU,37,7.74,3.97,177.4,55.91,44.22,125.88 -2EYOA,LEU,38,8.7,4.1,175.3,57.24,40.1,113.1 -2EYOA,VAL,39,6.97,5.26,174.51,58.96,35.45,107.97 -2EYOA,ASP,40,8.83,5.13,176.28,53.41,43.79,121.59 -2EYOA,THR,41,8.06,4.81,175.5,58.72,67.88,116.56 -2EYOA,PRO,42,,4.43,176.62,63.26,32.49, -2EYOA,GLU,43,,4.4,176.26,56.31,31.06, -2EYOA,THR,44,8.48,4.35,174.65,62.02,69.59,113.8 -2EYOA,LYS,45,8.29,4.34,174.61,56.94,33.3,123.76 -2EYOA,HIS,46,8.52,4.91,177.02,56.84,32.82,119.43 -2EYOA,PRO,47,,4.44,176.5,63.23,32.21, -2EYOA,LYS,48,8.59,4.29,176.96,56.84,32.98,120.4 -2EYOA,LYS,49,8.37,4.31,178.4,56.19,33.3,120.67 -2EYOA,GLY,50,8.41,,174.02,45.31,,110.37 -2EYOA,VAL,51,7.96,4.18,176.32,61.99,32.52,119.05 -2EYOA,GLU,52,8.64,4.25,176.86,57.03,29.57,124.62 -2EYOA,LYS,53,,,,,, -2EYOA,TYR,54,,4.44,176.25,60.77,36.31, -2EYOA,GLY,55,8.66,,174.47,48.08,,108.98 -2EYOA,PRO,56,,,,,, -2EYOA,GLU,57,,4.21,179.33,60.03,29.07, -2EYOA,ALA,58,8.9,4.15,178.81,55.78,18.26,124.52 -2EYOA,SER,59,8.25,3.96,177.02,61.99,62.65,111.68 -2EYOA,ALA,60,8.23,4.26,176.54,55.07,18.38,123.36 -2EYOA,PHE,61,8.2,4.06,178.16,61.7,39.95,121.52 -2EYOA,THR,62,8.67,3.54,175.4,67.67,68.33,120.17 -2EYOA,LYS,63,7.84,3.55,176.92,60.31,33.26,119.67 -2EYOA,LYS,64,7.9,3.94,178.78,59.23,31.99,117.03 -2EYOA,MET,65,7.69,3.89,179.33,59.76,32.39,115.91 -2EYOA,VAL,66,8.22,4.15,177.64,64.41,31.33,107.51 -2EYOA,GLU,67,8.72,3.95,178.09,59.16,29.13,120.89 -2EYOA,ASN,68,7.42,4.65,174.68,53.38,39.04,113.25 -2EYOA,ALA,69,6.68,4.5,177.94,51.48,19.28,120.89 -2EYOA,LYS,70,10.13,4.35,177.88,57.92,32.27,125.59 -2EYOA,LYS,71,8.94,4.66,174.77,55.42,35.48,121.2 -2EYOA,ILE,72,8.99,5.26,175.4,58.51,38.21,128.71 -2EYOA,GLU,73,8.79,5.26,175.06,53.76,36.43,122.88 -2EYOA,VAL,74,9.56,4.57,174.3,59.63,34.52,117.11 -2EYOA,GLU,75,8.87,5.13,175.6,54.47,35.83,126.6 -2EYOA,PHE,76,8.83,4.75,176.5,59.7,39.75,126.44 -2EYOA,ASP,77,9.44,5.31,177.67,51.79,43.15,122.98 -2EYOA,LYS,78,10.43,4.24,177.16,57.63,33.72,119.09 -2EYOA,GLY,79,8.59,,173.63,44.61,,110.91 -2EYOA,GLN,80,8.65,4.11,176.92,57.09,29.19,125.23 -2EYOA,ARG,81,8.67,4.65,176.26,57.8,32.39,121.69 -2EYOA,THR,82,7.34,5.58,174.78,58.17,72.65,106.56 -2EYOA,ASP,83,8.71,4.7,178.95,52.05,42.09,120.75 -2EYOA,LYS,84,8.3,4.04,176.54,58.03,31.33,116.54 -2EYOA,TYR,85,7.98,4.61,176.23,57.1,38.11,118.92 -2EYOA,GLY,86,8.15,,176.37,45.55,,108.24 -2EYOA,ARG,87,8.52,4.45,177.09,55.66,30.02,121.29 -2EYOA,GLY,88,8.81,,171.93,45.01,,108.22 -2EYOA,LEU,89,8.34,5.12,174.92,53.05,42.48,125.52 -2EYOA,ALA,90,7.57,4.81,177.09,50.68,23.97,119.9 -2EYOA,TYR,91,9.0,4.61,174.47,57.09,37.62,122.41 -2EYOA,ILE,92,7.93,4.92,173.78,58.63,38.92,122.33 -2EYOA,TYR,93,9.55,5.06,173.94,56.37,41.53,125.95 -2EYOA,ALA,94,9.28,4.96,175.76,49.84,20.99,125.49 -2EYOA,ASP,95,9.75,4.43,176.16,56.49,39.51,127.45 -2EYOA,GLY,96,9.41,,173.92,45.01,,102.88 -2EYOA,LYS,97,7.87,4.66,176.04,54.36,33.22,121.14 -2EYOA,MET,98,9.33,3.8,177.65,56.02,34.53,126.73 -2EYOA,VAL,99,10.2,3.71,177.26,65.91,32.49,135.75 -2EYOA,ASN,100,9.69,4.07,174.2,56.97,34.92,108.27 -2EYOA,GLU,101,6.12,3.66,180.98,59.49,30.4,112.46 -2EYOA,ALA,102,7.82,4.08,179.67,55.42,18.26,122.31 -2EYOA,LEU,103,8.04,3.29,178.74,57.9,45.15,115.95 -2EYOA,VAL,104,6.81,3.9,180.4,64.81,31.99,116.24 -2EYOA,ARG,105,9.17,4.11,176.12,57.1,28.27,122.53 -2EYOA,GLN,106,7.19,4.3,175.71,54.05,28.41,111.79 -2EYOA,GLY,107,8.04,,172.27,46.47,,106.71 -2EYOA,LEU,108,7.7,4.32,173.23,53.38,43.55,114.23 -2EYOA,ALA,109,7.1,4.47,174.44,50.33,24.55,113.42 -2EYOA,LYS,110,8.15,5.08,175.54,53.91,35.58,117.66 -2EYOA,VAL,111,9.13,4.52,176.67,63.38,30.97,122.08 -2EYOA,ALA,112,7.92,4.16,174.44,51.16,22.43,131.77 -2EYOA,TYR,113,8.09,3.9,175.23,58.56,36.51,115.64 -2EYOA,VAL,114,7.69,3.66,174.5,62.19,31.92,123.79 -2EYOA,TYR,115,8.94,4.81,175.76,56.94,39.4,127.7 -2EYOA,LYS,116,8.79,3.9,175.13,56.25,31.49,125.3 -2EYOA,PRO,117,,4.57,174.39,63.97,32.7, -2EYOA,ASN,118,8.66,5.28,174.42,51.63,36.19,127.95 -2EYOA,ASN,119,,,,,, -2EYOA,SER,120,,,,,, -2EYOA,HIS,121,,,,,, -2EYOA,GLU,122,7.53,3.7,177.19,61.22,30.28,119.96 -2EYOA,GLN,123,,,,,, -2EYOA,HIS,124,,,,,, -2EYOA,LEU,125,,,,,, -2EYOA,ARG,126,8.96,4.02,179.74,60.56,29.2,118.68 -2EYOA,LYS,127,8.17,4.16,179.88,59.94,31.92,122.36 -2EYOA,SER,128,7.8,4.31,175.61,62.42,63.55,117.88 -2EYOA,GLU,129,8.54,3.86,177.43,59.34,30.97,124.71 -2EYOA,ALA,130,7.96,3.86,181.05,54.98,17.65,119.29 -2EYOA,GLN,131,7.51,4.0,177.33,58.56,28.14,118.26 -2EYOA,ALA,132,7.94,3.94,179.57,55.66,18.5,122.82 -2EYOA,LYS,133,8.14,3.49,180.95,59.49,32.39,117.03 -2EYOA,LYS,134,7.81,3.97,178.71,59.23,32.26,122.09 -2EYOA,GLU,135,7.65,4.05,174.75,56.44,30.13,116.38 -2EYOA,LYS,136,7.89,3.67,175.64,57.1,28.94,117.43 -2EYOA,LEU,137,7.84,4.2,176.95,55.24,43.41,118.17 -2EYOA,ASN,138,8.64,3.87,,53.12,38.77,117.33 -2EYOA,ILE,139,7.76,3.44,175.55,64.24,36.96,118.62 -2EYOA,TRP,140,7.55,4.65,179.39,56.57,31.17,127.71 -2EYOA,SER,141,,,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,2EYOA,1,ALA,,51.85,19.42,,,,,,,,,,,,,,,,4.24,1.59,,,,,,,,,,,,,,,,,,,,,,,,,,,, +1,2EYOA,2,THR,174.89,62.04,69.8,,,,,,,,,,21.71,,,,,8.63,4.45,4.24,,,,,,,,,,,,,,,,,,1.26,,,,,,115.13,,,, +2,2EYOA,3,SER,174.83,58.22,64.06,,,,,,,,,,,,,,,8.54,4.59,,3.9,3.93,,,,,,,,,,,,,,,,,,,,,,118.94,,,, +3,2EYOA,4,THR,,61.94,69.77,,,,,,,,,,21.92,,,,,8.32,4.39,4.27,,,,,,,,,,,,,,,,,,1.23,,,,,,116.94,,,, +4,2EYOA,5,LYS,176.21,56.42,33.15,29.39,,,42.27,,,,25.14,,,,,,,8.35,4.37,,1.8,1.8,,,,,,,,3.03,3.03,,,,,,,1.5,1.5,,,,,124.13,,,, +5,2EYOA,6,LYS,176.52,55.95,33.87,28.99,,,42.1,,,,24.58,,,,,,,8.24,4.41,,1.89,1.75,,,,,,,,3.1,3.1,,,,,,,1.48,1.48,,,,,122.43,,,, +6,2EYOA,7,LEU,176.83,54.88,41.46,,21.68,24.93,,,,,27.71,,,,,,,8.41,4.54,,1.73,1.77,0.96,0.96,,,,,,,,,,1.82,,,,,,,,,,122.21,,,, +7,2EYOA,8,HIS,173.28,54.76,30.98,,,,,,,,,,,,,,,8.91,5.04,,3.32,3.28,,6.85,,,,,8.51,,,,,,,,,,,,,,,117.74,,,, +8,2EYOA,9,LYS,176.45,56.19,34.58,29.12,,,40.55,,,,25.67,,,,,,,8.63,4.76,,1.41,1.52,,0.99,,,0.95,,,1.79,1.79,,,,,,,0.73,1.34,,,,,124.28,,,, +9,2EYOA,10,GLU,173.3,53.36,33.23,,,,,,,,37.23,,,,,,,9.43,5.06,,2.14,2.49,,,,,,,,,,,,,,,,2.44,2.44,,,,,123.25,,,, +10,2EYOA,11,PRO,174.89,63.28,32.75,50.9,,,,,,,27.85,,,,,,,,4.89,,2.1,2.43,,3.86,,,3.86,,,,,,,,,,,1.32,1.32,,,,,,,,, +11,2EYOA,12,ALA,175.55,51.57,24.74,,,,,,,,,,,,,,,8.07,5.01,1.34,,,,,,,,,,,,,,,,,,,,,,,,119.86,,,, +12,2EYOA,13,THR,174.11,60.61,71.5,,,,,,,,,,22.23,,,,,8.1,4.7,4.11,,,,,,,,,,,,,,,,,,1.28,,,,,,109.0,,,, +13,2EYOA,14,LEU,176.79,56.9,43.01,,23.41,23.41,,,,,27.13,,,,,,,9.2,4.13,,1.14,1.93,0.72,0.89,,,,,,,,,,1.23,,,,,,,,,,125.22,,,, +14,2EYOA,15,ILE,175.93,64.14,39.09,,14.24,,,,,,,27.25,16.63,,,,,8.49,4.25,1.32,,,0.72,,,,,,,,,,,,,1.31,1.31,0.91,,,,,,125.39,,,, +15,2EYOA,16,LYS,174.04,56.49,35.63,29.41,,,42.18,,,,24.29,,,,,,,8.1,4.45,,1.82,1.85,,1.65,,,1.65,,,2.96,2.96,,,,,,,1.31,1.31,,,,,114.62,,,, +16,2EYOA,17,ALA,175.73,52.51,18.43,,,,,,,,,,,,,,,9.5,4.45,1.42,,,,,,,,,,,,,,,,,,,,,,,,129.63,,,, +17,2EYOA,18,ILE,175.28,63.43,38.5,,17.16,,,,,,,28.86,19.56,,,,,8.07,4.11,1.62,,,0.8,,,,,,,,,,,,,1.05,1.42,0.81,,,,,,123.75,,,, +18,2EYOA,19,ASP,177.03,53.83,39.75,,,,,,,,,,,,,,,8.31,4.66,,2.92,3.04,,,,,,,,,,,,,,,,,,,,,,119.45,,,, +19,2EYOA,20,GLY,173.31,47.59,,,,,,,,,,,,,,,,8.63,3.69,,,,,,,,,,,,,,,,,,,,,,,,,104.18,,,, +20,2EYOA,21,ASP,174.73,51.44,39.22,,,,,,,,,,,,,,,7.78,4.92,,2.48,3.24,,,,,,,,,,,,,,,,,,,,,,110.8,,,, 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+127,2EYOA,130,ALA,181.03,55.03,17.7,,,,,,,,,,,,,,,7.96,3.86,1.5,,,,,,,,,,,,,,,,,,,,,,,,119.61,,,, +128,2EYOA,131,GLN,177.31,58.61,28.19,,,,,,,,33.79,,,,,,,7.51,4.0,,1.95,2.19,,,,,,,,,,,,,,,,2.39,2.39,,,,,118.58,,,, +129,2EYOA,132,ALA,179.55,55.71,18.55,,,,,,,,,,,,,,,7.94,3.94,1.73,,,,,,,,,,,,,,,,,,,,,,,,123.14,,,, +130,2EYOA,133,LYS,180.93,59.54,32.44,29.19,,,41.19,,,,24.22,,,,,,,8.14,3.49,,1.27,0.77,,1.01,,,0.8,,,2.19,1.97,,,,,,,0.45,0.58,,,,,117.35,,,, +131,2EYOA,134,LYS,178.69,59.28,32.31,29.16,,,41.94,,,,24.54,,,,,,,7.81,3.97,,1.94,1.97,,1.69,,,1.7,,,3.04,3.04,,,,,,,1.5,1.5,,,,,122.41,,,, +132,2EYOA,135,GLU,174.73,56.49,30.18,,,,,,,,36.94,,,,,,,7.65,4.05,,2.15,2.07,,,,,,,,,,,,,,,,2.21,2.52,,,,,116.7,,,, +133,2EYOA,136,LYS,175.62,57.15,28.99,29.43,,,42.4,,,,25.07,,,,,,,7.89,3.67,,1.98,1.98,,1.74,,,1.74,,,2.84,2.84,,,,,,,1.41,1.42,,,,,117.75,,,, +134,2EYOA,137,LEU,176.93,55.29,43.46,,23.49,24.83,,,,,27.01,,,,,,,7.84,4.2,,1.46,1.55,0.97,0.81,,,,,,,,,,1.7,,,,,,,,,,118.49,,,, +135,2EYOA,138,ASN,,53.17,38.82,,,,,,,,,,,,,,,8.64,3.87,,2.84,2.84,,,7.13,8.09,,,,,,,,,,,,,,,,,,117.65,115.74,,, +136,2EYOA,139,ILE,175.53,64.29,37.01,,12.9,,,,,,,25.84,17.1,,,,,7.76,3.44,1.34,,,-0.34,,,,,,,,,,,,,0.47,0.47,0.0,,,,,,118.94,,,, +137,2EYOA,140,TRP,179.37,56.62,31.22,,,,,,,,,,,,,,,7.55,4.65,,2.84,3.53,7.03,,,,,,10.12,,7.71,,,,,,,,,7.17,,7.51,7.09,128.03,,,128.74, diff --git a/train_model/test_targets/2F91B.csv b/train_model/test_targets/2F91B.csv index fbfd354..6c04658 100644 --- a/train_model/test_targets/2F91B.csv +++ b/train_model/test_targets/2F91B.csv @@ -1,33 +1,35 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2F91B,GLN,2,8.8,4.4,,,, -2F91B,GLU,3,8.68,4.27,,,, -2F91B,CYS,4,7.52,4.47,,,, -2F91B,THR,5,8.04,4.29,,,, -2F91B,PRO,6,,3.84,,,, -2F91B,GLY,7,8.28,,,,, -2F91B,GLN,8,7.97,4.34,,,, -2F91B,THR,9,8.44,5.57,,,, -2F91B,LYS,10,8.4,4.53,,,, -2F91B,LYS,11,8.42,4.66,,,, -2F91B,GLN,12,8.09,4.27,,,, -2F91B,ASP,13,9.36,4.05,,,, -2F91B,CYS,14,8.37,4.66,,,, -2F91B,ASN,15,8.32,4.76,,,, -2F91B,THR,16,8.25,4.63,,,, -2F91B,CYS,17,8.94,5.67,,,, -2F91B,ASN,18,9.13,5.53,,,, -2F91B,CYS,19,8.89,4.57,,,, -2F91B,THR,20,9.16,4.47,,,, -2F91B,PRO,21,,4.18,,,, -2F91B,THR,22,7.25,4.24,,,, -2F91B,GLY,23,8.24,,,,, -2F91B,VAL,24,6.73,4.37,,,, -2F91B,TRP,25,7.97,4.8,,,, -2F91B,ALA,26,9.25,4.78,,,, -2F91B,CYS,27,8.92,5.64,,,, -2F91B,THR,28,8.65,4.26,,,, -2F91B,ARG,29,8.58,4.47,,,, -2F91B,LYS,30,8.58,4.2,,,, -2F91B,GLY,31,8.61,,,,, -2F91B,CYS,32,8.49,5.08,,,, -2F91B,PRO,33,,4.61,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,2F91B,2,GLN,,,,,,,,,,,,,,,,,,8.8,4.4,,2.0,2.15,,,,,,,,,,,,,,,,2.3,2.3,,,,,,,,, +1,2F91B,3,GLU,,,,,,,,,,,,,,,,,,8.68,4.27,,1.97,2.09,,,,,,,,,,,,,,,,2.43,2.43,,,,,,,,, +2,2F91B,4,CYS,,,,,,,,,,,,,,,,,,7.52,4.47,,1.65,2.12,,,,,,,,,,,,,,,,,,,,,,,,,, +3,2F91B,5,THR,,,,,,,,,,,,,,,,,,8.04,4.29,3.74,,,,,,,,,,,,,,,,,,1.08,,,,,,,,,, +4,2F91B,6,PRO,,,,,,,,,,,,,,,,,,,3.84,,1.79,1.79,,3.38,,,3.38,,,,,,,,,,,1.72,1.94,,,,,,,,, +5,2F91B,7,GLY,,,,,,,,,,,,,,,,,,8.28,3.9450000000000003,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +6,2F91B,8,GLN,,,,,,,,,,,,,,,,,,7.97,4.34,,1.64,2.46,,,,,,,,,,,,,,,,,,,,,,,,,, +7,2F91B,9,THR,,,,,,,,,,,,,,,,,,8.44,5.57,4.13,,,,,,,,,,,,,,,,,,1.19,,,,,,,,,, +8,2F91B,10,LYS,,,,,,,,,,,,,,,,,,8.4,4.53,,1.37,1.37,,0.58,,,0.88,,,0.67,1.89,,,,,,,-0.15,0.16,,6.94,,,,,,, +9,2F91B,11,LYS,,,,,,,,,,,,,,,,,,8.42,4.66,,,,,,,,,,,2.84,2.84,,,,,,,,,,7.34,,,,,,, +10,2F91B,12,GLN,,,,,,,,,,,,,,,,,,8.09,4.27,,1.73,1.99,,,,,,,,,,,,,,,,1.49,1.49,,,,,,,,, +11,2F91B,13,ASP,,,,,,,,,,,,,,,,,,9.36,4.05,,2.88,3.04,,,,,,,,,,,,,,,,,,,,,,,,,, +12,2F91B,14,CYS,,,,,,,,,,,,,,,,,,8.37,4.66,,3.08,3.19,,,,,,,,,,,,,,,,,,,,,,,,,, +13,2F91B,15,ASN,,,,,,,,,,,,,,,,,,8.32,4.76,,2.58,2.84,,,7.83,8.05,,,,,,,,,,,,,,,,,,,,,, +14,2F91B,16,THR,,,,,,,,,,,,,,,,,,8.25,4.63,3.99,,,,,,,,,,,,,,,,,,1.08,,,,,,,,,, +15,2F91B,17,CYS,,,,,,,,,,,,,,,,,,8.94,5.67,,2.56,2.56,,,,,,,,,,,,,,,,,,,,,,,,,, +16,2F91B,18,ASN,,,,,,,,,,,,,,,,,,9.13,5.53,,2.69,2.69,,,,,,,,,,,,,,,,,,,,,,,,,, +17,2F91B,19,CYS,,,,,,,,,,,,,,,,,,8.89,4.57,,1.49,2.86,,,,,,,,,,,,,,,,,,,,,,,,,, +18,2F91B,20,THR,,,,,,,,,,,,,,,,,,9.16,4.47,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +19,2F91B,21,PRO,,,,,,,,,,,,,,,,,,,4.18,,,,,3.75,,,3.86,,,,,,,,,,,,,,,,,,,,, +20,2F91B,22,THR,,,,,,,,,,,,,,,,,,7.25,4.24,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +21,2F91B,23,GLY,,,,,,,,,,,,,,,,,,8.24,3.645,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +22,2F91B,24,VAL,,,,,,,,,,,,,,,,,,6.73,4.37,1.9,,,,,,,,,,,,,,,0.57,,,0.76,,,,,,,,,, +23,2F91B,25,TRP,,,,,,,,,,,,,,,,,,7.97,4.8,,2.94,3.05,7.11,,,,,,9.91,,6.91,,,,,,,,,6.77,,7.38,6.62,,,,, +24,2F91B,26,ALA,,,,,,,,,,,,,,,,,,9.25,4.78,1.34,,,,,,,,,,,,,,,,,,,,,,,,,,,, +25,2F91B,27,CYS,,,,,,,,,,,,,,,,,,8.92,5.64,,2.82,2.89,,,,,,,,,,,,,,,,,,,,,,,,,, +26,2F91B,28,THR,,,,,,,,,,,,,,,,,,8.65,4.26,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +27,2F91B,29,ARG,,,,,,,,,,,,,,,,,,8.58,4.47,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +28,2F91B,30,LYS,,,,,,,,,,,,,,,,,,8.58,4.2,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +29,2F91B,31,GLY,,,,,,,,,,,,,,,,,,8.61,3.77,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +30,2F91B,32,CYS,,,,,,,,,,,,,,,,,,8.49,5.08,,2.66,3.31,,,,,,,,,,,,,,,,,,,,,,,,,, +31,2F91B,33,PRO,,,,,,,,,,,,,,,,,,,4.61,,1.81,2.28,,3.58,,,3.76,,,,,,,,,,,1.66,1.66,,,,,,,,, +32,2F91B,34,PRO,,,,,,,,,,,,,,,,,,,,,,,,3.55,,,3.66,,,,,,,,,,,,,,,,,,,,, +33,2F91B,35,HIS,,,,,,,,,,,,,,,,,,8.05,4.41,,3.04,3.13,,,,,,,,,,,,,,,,,,,,,,,,,, diff --git a/train_model/test_targets/2FFGA.csv b/train_model/test_targets/2FFGA.csv index c2ba788..cad5e8d 100644 --- a/train_model/test_targets/2FFGA.csv +++ b/train_model/test_targets/2FFGA.csv @@ -1,78 +1,71 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2FFGA,SER,2,,,,,, -2FFGA,GLN,3,,,,,, -2FFGA,LEU,4,8.74,,,57.76,41.71,121.91 -2FFGA,GLY,6,7.41,,,46.9,,104.89 -2FFGA,ILE,7,7.61,,,65.97,39.26,122.99 -2FFGA,ILE,8,8.36,,,65.9,38.92,118.37 -2FFGA,THR,9,8.39,,,66.12,68.56,111.2 -2FFGA,ARG,10,7.63,,,59.48,30.33,121.99 -2FFGA,LEU,11,8.29,,,57.91,40.92,121.35 -2FFGA,GLN,12,9.03,,,59.06,28.03,120.96 -2FFGA,SER,13,7.93,,,61.09,62.45,113.66 -2FFGA,LEU,14,7.61,,,57.8,42.19,122.99 -2FFGA,GLN,15,7.74,,,58.18,28.57,116.6 -2FFGA,GLU,16,7.95,,,58.48,29.75,117.3 -2FFGA,THR,17,8.23,,,64.82,69.06,114.29 -2FFGA,ALA,18,8.32,,,54.81,19.82,126.25 -2FFGA,GLU,19,8.44,,,58.44,29.4,117.26 -2FFGA,ALA,20,7.92,,,53.61,18.61,120.95 -2FFGA,ALA,21,7.95,,,,, -2FFGA,ASN,22,8.25,,,,, -2FFGA,GLU,23,7.78,,,54.15,31.47,116.46 -2FFGA,PRO,24,,,,,, -2FFGA,GLN,26,7.84,,,54.01,36.14,118.94 -2FFGA,ARG,27,8.5,,,53.95,33.03,118.97 -2FFGA,TYR,28,8.74,,,57.35,40.97,119.3 -2FFGA,PHE,29,8.75,,,57.88,40.78,118.2 -2FFGA,GLU,30,8.89,,,54.32,,122.13 -2FFGA,VAL,31,8.53,,,61.84,34.74,119.04 -2FFGA,ASN,32,9.62,,,54.13,37.34,127.09 -2FFGA,GLY,33,8.74,,,45.28,,103.09 -2FFGA,GLU,34,7.83,,,54.13,31.5,120.17 -2FFGA,LYS,35,8.72,,,57.12,31.85,123.8 -2FFGA,ILE,36,8.9,,,60.48,38.93,123.32 -2FFGA,CYS,37,8.16,,,55.93,31.02,111.16 -2FFGA,SER,38,9.36,,,56.38,65.87,114.38 -2FFGA,VAL,39,9.19,,,59.55,35.51,122.6 -2FFGA,LYS,40,8.65,,,54.16,36.92,126.23 -2FFGA,TYR,41,8.77,,,56.09,41.27,124.41 -2FFGA,PHE,42,8.09,,,56.15,38.85,125.72 -2FFGA,GLU,43,8.5,,,57.9,28.68,124.62 -2FFGA,LYS,44,8.47,,,58.78,31.71,118.86 -2FFGA,ASN,45,7.04,,,51.69,38.35,112.12 -2FFGA,GLN,46,7.72,,,56.93,26.07,115.83 -2FFGA,THR,47,7.27,,,60.66,72.23,108.22 -2FFGA,PHE,48,9.16,,,56.44,42.36,117.67 -2FFGA,GLU,49,9.67,,,55.93,32.83,121.71 -2FFGA,LEU,50,9.64,,,53.71,45.62,132.73 -2FFGA,THR,51,9.71,,,62.13,69.48,125.36 -2FFGA,VAL,52,9.05,,,62.15,34.01,126.21 -2FFGA,PHE,53,7.58,,,57.29,,126.2 -2FFGA,GLN,54,8.85,,,54.75,31.06,121.74 -2FFGA,LYS,55,8.73,,,58.0,31.71,124.49 -2FFGA,GLY,56,8.85,,,,, -2FFGA,GLU,57,7.93,,,54.16,32.73,118.08 -2FFGA,LYS,58,8.67,,,54.61,31.67,122.51 -2FFGA,PRO,59,,,,,, -2FFGA,ASN,60,7.89,,,,, -2FFGA,THR,61,8.22,,,61.06,70.92,116.97 -2FFGA,TYR,62,9.32,,,54.19,41.22,124.27 -2FFGA,PRO,63,,,,,, -2FFGA,PHE,64,9.15,,,57.69,44.74,117.2 -2FFGA,ASP,65,8.97,,,53.12,41.28,119.71 -2FFGA,ASN,66,7.4,,,52.88,42.18,114.95 -2FFGA,ILE,67,9.26,,,63.52,38.17,125.41 -2FFGA,ASP,68,7.98,,,57.7,41.51,125.62 -2FFGA,VAL,70,7.13,,,63.56,30.29,116.49 -2FFGA,SER,71,7.26,,,63.55,61.79,119.16 -2FFGA,ILE,72,7.37,,,65.98,38.34,120.67 -2FFGA,GLU,73,7.02,,,59.15,28.56,118.39 -2FFGA,ILE,74,7.91,,,57.47,42.01,120.23 -2FFGA,PHE,75,8.04,,,,, -2FFGA,GLU,76,7.62,,,,, -2FFGA,LEU,77,7.7,,,,, -2FFGA,LEU,78,,,,,, -2FFGA,GLN,79,,,,,, -2FFGA,LEU,80,,,,,, -2FFGA,GLU,81,,,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,2FFGA,4,LEU,,57.96,41.91,,,,,,,,,,,,,,,8.74,,,,,,,,,,,,,,,,,,,,,,,,,,122.38,,,, +1,2FFGA,5,MET,,58.76,32.67,,,,,,,,,,,,,,,8.5,,,,,,,,,,,,,,,,,,,,,,,,,,118.11,,,, +2,2FFGA,6,GLY,,47.1,,,,,,,,,,,,,,,,7.41,,,,,,,,,,,,,,,,,,,,,,,,,,105.36,,,, +3,2FFGA,7,ILE,,66.17,39.46,,,,,,,,,,,,,,,7.61,,,,,,,,,,,,,,,,,,,,,,,,,,123.46,,,, +4,2FFGA,8,ILE,,66.1,39.12,,,,,,,,,,,,,,,8.36,,,,,,,,,,,,,,,,,,,,,,,,,,118.84,,,, +5,2FFGA,9,THR,,66.32,68.76,,,,,,,,,,,,,,,8.39,,,,,,,,,,,,,,,,,,,,,,,,,,111.67,,,, +6,2FFGA,10,ARG,,59.68,30.53,,,,,,,,,,,,,,,7.63,,,,,,,,,,,,,,,,,,,,,,,,,,122.46,,,, +7,2FFGA,11,LEU,,58.11,41.12,,,,,,,,,,,,,,,8.29,,,,,,,,,,,,,,,,,,,,,,,,,,121.82,,,, +8,2FFGA,12,GLN,,59.26,28.23,,,,,,,,,,,,,,,9.03,,,,,,,,,,,,,,,,,,,,,,,,,,121.43,,,, +9,2FFGA,13,SER,,61.29,62.65,,,,,,,,,,,,,,,7.93,,,,,,,,,,,,,,,,,,,,,,,,,,114.13,,,, +10,2FFGA,14,LEU,,58.0,42.39,,,,,,,,,,,,,,,7.61,,,,,,,,,,,,,,,,,,,,,,,,,,123.46,,,, +11,2FFGA,15,GLN,,58.38,28.77,,,,,,,,,,,,,,,7.74,,,,,,,,,,,,,,,,,,,,,,,,,,117.07,,,, +12,2FFGA,16,GLU,,58.68,29.95,,,,,,,,,,,,,,,7.95,,,,,,,,,,,,,,,,,,,,,,,,,,117.77,,,, +13,2FFGA,17,THR,,65.02,69.26,,,,,,,,,,,,,,,8.23,,,,,,,,,,,,,,,,,,,,,,,,,,114.76,,,, +14,2FFGA,18,ALA,,55.01,20.02,,,,,,,,,,,,,,,8.32,,,,,,,,,,,,,,,,,,,,,,,,,,126.72,,,, +15,2FFGA,19,GLU,,58.64,29.6,,,,,,,,,,,,,,,8.44,,,,,,,,,,,,,,,,,,,,,,,,,,117.73,,,, +16,2FFGA,20,ALA,,53.81,18.81,,,,,,,,,,,,,,,7.92,,,,,,,,,,,,,,,,,,,,,,,,,,121.42,,,, +17,2FFGA,21,ALA,,52.65,19.85,,,,,,,,,,,,,,,7.95,,,,,,,,,,,,,,,,,,,,,,,,,,119.4,,,, +18,2FFGA,22,ASN,,54.3,38.21,,,,,,,,,,,,,,,8.25,,,,,,,,,,,,,,,,,,,,,,,,,,115.18,,,, +19,2FFGA,23,GLU,,54.35,31.67,,,,,,,,,,,,,,,7.78,,,,,,,,,,,,,,,,,,,,,,,,,,116.93,,,, +20,2FFGA,26,GLN,,54.21,36.34,,,,,,,,,,,,,,,7.84,,,,,,,,,,,,,,,,,,,,,,,,,,119.41,,,, +21,2FFGA,27,ARG,,54.15,33.23,,,,,,,,,,,,,,,8.5,,,,,,,,,,,,,,,,,,,,,,,,,,119.44,,,, +22,2FFGA,28,TYR,,57.55,41.17,,,,,,,,,,,,,,,8.74,,,,,,,,,,,,,,,,,,,,,,,,,,119.77,,,, +23,2FFGA,29,PHE,,58.08,40.98,,,,,,,,,,,,,,,8.75,,,,,,,,,,,,,,,,,,,,,,,,,,118.67,,,, +24,2FFGA,30,GLU,,54.52,34.52,,,,,,,,,,,,,,,8.89,,,,,,,,,,,,,,,,,,,,,,,,,,122.6,,,, +25,2FFGA,31,VAL,,62.04,34.94,,,,,,,,,,,,,,,8.53,,,,,,,,,,,,,,,,,,,,,,,,,,119.51,,,, +26,2FFGA,32,ASN,,54.33,37.54,,,,,,,,,,,,,,,9.62,,,,,,,,,,,,,,,,,,,,,,,,,,127.56,,,, +27,2FFGA,33,GLY,,45.48,,,,,,,,,,,,,,,,8.74,,,,,,,,,,,,,,,,,,,,,,,,,,103.56,,,, +28,2FFGA,34,GLU,,54.33,31.7,,,,,,,,,,,,,,,7.83,,,,,,,,,,,,,,,,,,,,,,,,,,120.64,,,, +29,2FFGA,35,LYS,,57.32,32.05,,,,,,,,,,,,,,,8.72,,,,,,,,,,,,,,,,,,,,,,,,,,124.27,,,, +30,2FFGA,36,ILE,,60.68,39.13,,,,,,,,,,,,,,,8.9,,,,,,,,,,,,,,,,,,,,,,,,,,123.79,,,, +31,2FFGA,37,CYS,,56.13,31.22,,,,,,,,,,,,,,,8.16,,,,,,,,,,,,,,,,,,,,,,,,,,111.63,,,, +32,2FFGA,38,SER,,56.58,66.07,,,,,,,,,,,,,,,9.36,,,,,,,,,,,,,,,,,,,,,,,,,,114.85,,,, +33,2FFGA,39,VAL,,59.75,35.71,,,,,,,,,,,,,,,9.19,,,,,,,,,,,,,,,,,,,,,,,,,,123.07,,,, +34,2FFGA,40,LYS,,54.36,37.12,,,,,,,,,,,,,,,8.65,,,,,,,,,,,,,,,,,,,,,,,,,,126.7,,,, +35,2FFGA,41,TYR,,56.29,41.47,,,,,,,,,,,,,,,8.77,,,,,,,,,,,,,,,,,,,,,,,,,,124.88,,,, +36,2FFGA,42,PHE,,56.35,39.05,,,,,,,,,,,,,,,8.09,,,,,,,,,,,,,,,,,,,,,,,,,,126.19,,,, +37,2FFGA,43,GLU,,58.1,28.88,,,,,,,,,,,,,,,8.5,,,,,,,,,,,,,,,,,,,,,,,,,,125.09,,,, +38,2FFGA,44,LYS,,58.98,31.91,,,,,,,,,,,,,,,8.47,,,,,,,,,,,,,,,,,,,,,,,,,,119.33,,,, +39,2FFGA,45,ASN,,51.89,38.55,,,,,,,,,,,,,,,7.04,,,,,,,,,,,,,,,,,,,,,,,,,,112.59,,,, +40,2FFGA,46,GLN,,57.13,26.27,,,,,,,,,,,,,,,7.72,,,,,,,,,,,,,,,,,,,,,,,,,,116.3,,,, +41,2FFGA,47,THR,,60.86,72.43,,,,,,,,,,,,,,,7.27,,,,,,,,,,,,,,,,,,,,,,,,,,108.69,,,, +42,2FFGA,48,PHE,,56.64,42.56,,,,,,,,,,,,,,,9.16,,,,,,,,,,,,,,,,,,,,,,,,,,118.14,,,, +43,2FFGA,49,GLU,,56.13,33.03,,,,,,,,,,,,,,,9.67,,,,,,,,,,,,,,,,,,,,,,,,,,122.18,,,, +44,2FFGA,50,LEU,,53.91,45.82,,,,,,,,,,,,,,,9.64,,,,,,,,,,,,,,,,,,,,,,,,,,133.2,,,, +45,2FFGA,51,THR,,62.33,69.68,,,,,,,,,,,,,,,9.71,,,,,,,,,,,,,,,,,,,,,,,,,,125.83,,,, +46,2FFGA,52,VAL,,62.35,34.21,,,,,,,,,,,,,,,9.05,,,,,,,,,,,,,,,,,,,,,,,,,,126.68,,,, +47,2FFGA,53,PHE,,57.49,39.42,,,,,,,,,,,,,,,7.58,,,,,,,,,,,,,,,,,,,,,,,,,,126.67,,,, +48,2FFGA,54,GLN,,54.95,31.26,,,,,,,,,,,,,,,8.85,,,,,,,,,,,,,,,,,,,,,,,,,,122.21,,,, +49,2FFGA,55,LYS,,58.2,31.91,,,,,,,,,,,,,,,8.73,,,,,,,,,,,,,,,,,,,,,,,,,,124.96,,,, +50,2FFGA,56,GLY,,45.61,,,,,,,,,,,,,,,,8.85,,,,,,,,,,,,,,,,,,,,,,,,,,112.88,,,, +51,2FFGA,57,GLU,,54.36,32.93,,,,,,,,,,,,,,,7.93,,,,,,,,,,,,,,,,,,,,,,,,,,118.55,,,, +52,2FFGA,58,LYS,,54.81,31.87,,,,,,,,,,,,,,,8.67,,,,,,,,,,,,,,,,,,,,,,,,,,122.98,,,, +53,2FFGA,60,ASN,,52.37,42.39,,,,,,,,,,,,,,,7.89,,,,,,,,,,,,,,,,,,,,,,,,,,119.22,,,, +54,2FFGA,61,THR,,61.26,71.12,,,,,,,,,,,,,,,8.22,,,,,,,,,,,,,,,,,,,,,,,,,,117.44,,,, +55,2FFGA,62,TYR,,54.39,41.42,,,,,,,,,,,,,,,9.32,,,,,,,,,,,,,,,,,,,,,,,,,,124.74,,,, +56,2FFGA,64,PHE,,57.89,44.94,,,,,,,,,,,,,,,9.15,,,,,,,,,,,,,,,,,,,,,,,,,,117.67,,,, +57,2FFGA,65,ASP,,53.32,41.48,,,,,,,,,,,,,,,8.97,,,,,,,,,,,,,,,,,,,,,,,,,,120.18,,,, +58,2FFGA,66,ASN,,53.08,42.38,,,,,,,,,,,,,,,7.4,,,,,,,,,,,,,,,,,,,,,,,,,,115.42,,,, +59,2FFGA,67,ILE,,63.72,38.37,,,,,,,,,,,,,,,9.26,,,,,,,,,,,,,,,,,,,,,,,,,,125.88,,,, +60,2FFGA,68,ASP,,57.9,41.71,,,,,,,,,,,,,,,7.98,,,,,,,,,,,,,,,,,,,,,,,,,,126.09,,,, +61,2FFGA,69,MET,,57.74,31.93,,,,,,,,,,,,,,,7.76,,,,,,,,,,,,,,,,,,,,,,,,,,116.26,,,, +62,2FFGA,70,VAL,,63.76,30.49,,,,,,,,,,,,,,,7.13,,,,,,,,,,,,,,,,,,,,,,,,,,116.96,,,, +63,2FFGA,71,SER,,63.75,61.99,,,,,,,,,,,,,,,7.26,,,,,,,,,,,,,,,,,,,,,,,,,,119.63,,,, +64,2FFGA,72,ILE,,66.18,38.54,,,,,,,,,,,,,,,7.37,,,,,,,,,,,,,,,,,,,,,,,,,,121.14,,,, +65,2FFGA,73,GLU,,59.35,28.76,,,,,,,,,,,,,,,7.02,,,,,,,,,,,,,,,,,,,,,,,,,,118.86,,,, +66,2FFGA,74,ILE,,57.67,42.21,,,,,,,,,,,,,,,7.91,,,,,,,,,,,,,,,,,,,,,,,,,,120.7,,,, +67,2FFGA,75,PHE,,56.8,41.06,,,,,,,,,,,,,,,8.04,,,,,,,,,,,,,,,,,,,,,,,,,,117.46,,,, +68,2FFGA,76,GLU,,56.29,28.27,,,,,,,,,,,,,,,7.62,,,,,,,,,,,,,,,,,,,,,,,,,,116.94,,,, +69,2FFGA,77,LEU,,56.69,41.82,,,,,,,,,,,,,,,7.7,,,,,,,,,,,,,,,,,,,,,,,,,,119.98,,,, diff --git a/train_model/test_targets/2FI4I.csv b/train_model/test_targets/2FI4I.csv index ceacb1f..0fffc64 100644 --- a/train_model/test_targets/2FI4I.csv +++ b/train_model/test_targets/2FI4I.csv @@ -1,59 +1,58 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2FI4I,ARG,1,,4.41,,,, -2FI4I,PRO,2,,4.46,,,, -2FI4I,ASP,3,8.62,4.53,,,, -2FI4I,PHE,4,8.28,4.6,,,, -2FI4I,CYS,5,8.45,4.6,,,, -2FI4I,LEU,6,8.54,4.4,,,, -2FI4I,GLU,7,8.48,4.61,,,, -2FI4I,PRO,8,,4.71,,,, -2FI4I,PRO,9,,4.41,,,, -2FI4I,TYR,10,8.58,4.67,,,, -2FI4I,THR,11,8.32,4.39,,,, -2FI4I,GLY,12,6.9,,,,, -2FI4I,PRO,13,,4.51,,,, -2FI4I,SER,14,8.7,4.38,,,, -2FI4I,LYS,15,8.51,4.29,,,, -2FI4I,ALA,16,8.16,4.31,,,, -2FI4I,ARG,17,8.27,4.26,,,, -2FI4I,ILE,18,8.67,4.18,,,, -2FI4I,ILE,19,8.57,4.47,,,, -2FI4I,ARG,20,8.32,4.7,,,, -2FI4I,TYR,21,8.98,5.74,,,, -2FI4I,PHE,22,9.88,5.4,,,, -2FI4I,TYR,23,9.8,4.47,,,, -2FI4I,ASN,24,8.0,4.55,,,, -2FI4I,ALA,25,8.51,3.63,,,, -2FI4I,LYS,26,8.01,4.09,,,, -2FI4I,ALA,27,6.92,4.29,,,, -2FI4I,GLY,28,8.18,,,,, -2FI4I,LEU,29,6.94,4.91,,,, -2FI4I,CYS,30,9.27,5.42,,,, -2FI4I,GLN,31,9.21,4.89,,,, -2FI4I,THR,32,8.3,4.86,,,, -2FI4I,PHE,33,8.87,4.85,,,, -2FI4I,VAL,34,8.52,4.07,,,, -2FI4I,TYR,35,8.74,4.36,,,, -2FI4I,GLY,36,8.23,,,,, -2FI4I,GLY,37,7.52,,,,, -2FI4I,CYS,38,8.77,4.58,,,, -2FI4I,ARG,39,,,,,, -2FI4I,ALA,40,8.24,4.24,,,, -2FI4I,LYS,41,8.24,4.22,,,, -2FI4I,ARG,42,8.11,4.3,,,, -2FI4I,ASN,43,8.65,4.66,,,, -2FI4I,ASN,44,7.88,5.36,,,, -2FI4I,PHE,45,9.49,5.07,,,, -2FI4I,LYS,46,9.94,4.4,,,, -2FI4I,SER,47,7.49,4.59,,,, -2FI4I,ALA,48,8.35,3.0,,,, -2FI4I,GLU,49,8.76,3.84,,,, -2FI4I,ASP,50,7.89,4.28,,,, -2FI4I,CYS,51,,,,,, -2FI4I,MET,52,,,,,, -2FI4I,ARG,53,,,,,, -2FI4I,THR,54,,,,,, -2FI4I,CYS,55,,,,,, -2FI4I,GLY,56,,,,,, -2FI4I,GLY,57,8.12,,,,, -2FI4I,ALA,58,7.95,4.19,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,2FI4I,1,ARG,,,,,,,,,,,,,,,,,,,4.41,,1.97,,,3.24,,,3.24,7.37,,,,,,,,,,1.73,1.73,,,,,,,,, +1,2FI4I,2,PRO,,,,,,,,,,,,,,,,,,,4.46,,1.72,2.23,,3.57,,,3.74,,,,,,,,,,,1.97,1.97,,,,,,,,, +2,2FI4I,3,ASP,,,,,,,,,,,,,,,,,,8.62,4.53,,2.58,2.67,,,,,,,,,,,,,,,,,,,,,,,,,, +3,2FI4I,4,PHE,,,,,,,,,,,,,,,,,,8.28,4.6,,3.03,3.08,7.23,7.23,,,,,7.2,7.4,,,,,,,,,,,7.2,,,,,,, +4,2FI4I,5,CYS,,,,,,,,,,,,,,,,,,8.45,4.6,,2.97,3.06,,,,,,,,,,,,,,,,,,,,,,,,,, +5,2FI4I,6,LEU,,,,,,,,,,,,,,,,,,8.54,4.4,,1.61,1.61,0.9,0.97,,,,,,,,,,1.61,,,,,,,,,,,,,, +6,2FI4I,7,GLU,,,,,,,,,,,,,,,,,,8.48,4.61,,1.87,2.04,,,,,,,,,,,,,,,,2.31,2.31,,,,,,,,, +7,2FI4I,8,PRO,,,,,,,,,,,,,,,,,,,4.71,,1.9,2.35,,3.71,,,3.84,,,,,,,,,,,2.02,2.02,,,,,,,,, +8,2FI4I,9,PRO,,,,,,,,,,,,,,,,,,,4.41,,1.85,2.27,,3.63,,,3.82,,,,,,,,,,,2.02,2.02,,,,,,,,, +9,2FI4I,10,TYR,,,,,,,,,,,,,,,,,,8.58,4.67,,2.92,3.09,7.13,7.13,,,,,6.78,6.78,,,,,,,,,,,,,,,,,, +10,2FI4I,11,THR,,,,,,,,,,,,,,,,,,8.32,4.39,4.27,,,,,,,,,,,,,,,,,,1.11,,,,,,,,,, +11,2FI4I,12,GLY,,,,,,,,,,,,,,,,,,6.9,4.03,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +12,2FI4I,13,PRO,,,,,,,,,,,,,,,,,,,4.51,,2.0,2.34,,3.66,,,3.66,,,,,,,,,,,2.08,,,,,,,,,, +13,2FI4I,14,SER,,,,,,,,,,,,,,,,,,8.7,4.38,,3.87,3.93,,,,,,,,,,,,,,,,,,,,,,,,,, +14,2FI4I,15,LYS,,,,,,,,,,,,,,,,,,8.51,4.29,,1.73,1.85,,1.64,,,1.64,,,2.91,2.91,,,,,,,1.4,1.4,,7.6,,,,,,, +15,2FI4I,16,ALA,,,,,,,,,,,,,,,,,,8.16,4.31,1.38,,,,,,,,,,,,,,,,,,,,,,,,,,,, +16,2FI4I,17,ARG,,,,,,,,,,,,,,,,,,8.27,4.26,,1.69,1.69,,3.1,,,3.1,7.27,,,,,,,,,,1.5,1.6,,,,,,,,, +17,2FI4I,18,ILE,,,,,,,,,,,,,,,,,,8.67,4.18,1.95,,,0.87,,,,,,,,,,,,,1.2,1.55,0.86,,,,,,,,,, +18,2FI4I,19,ILE,,,,,,,,,,,,,,,,,,8.57,4.47,1.86,,,0.71,,,,,,,,,,,,,1.29,1.44,0.71,,,,,,,,,, +19,2FI4I,20,ARG,,,,,,,,,,,,,,,,,,8.32,4.7,,0.95,1.97,,2.87,,,3.03,,,,,,,,,,,1.31,,,,,,,,,, +20,2FI4I,21,TYR,,,,,,,,,,,,,,,,,,8.98,5.74,,2.72,2.72,6.71,6.71,,,,,6.78,6.78,,,,,,,,,,,,,,,,,, +21,2FI4I,22,PHE,,,,,,,,,,,,,,,,,,9.88,5.4,,3.02,3.18,7.16,7.16,,,,,7.27,7.27,,,,,,,,,,,7.34,,,,,,, +22,2FI4I,23,TYR,,,,,,,,,,,,,,,,,,9.8,4.47,,3.0,3.09,7.01,7.01,,,,,6.55,6.55,,,,,,,,,,,,,,,,,, +23,2FI4I,24,ASN,,,,,,,,,,,,,,,,,,8.0,4.55,,2.26,2.91,,,8.14,7.3,,,,,,,,,,,,,,,,,,,,,, +24,2FI4I,25,ALA,,,,,,,,,,,,,,,,,,8.51,3.63,1.53,,,,,,,,,,,,,,,,,,,,,,,,,,,, +25,2FI4I,26,LYS,,,,,,,,,,,,,,,,,,8.01,4.09,,1.92,1.92,,1.73,,,1.73,,,3.01,3.01,,,,,,,1.45,1.52,,7.65,,,,,,, +26,2FI4I,27,ALA,,,,,,,,,,,,,,,,,,6.92,4.29,1.22,,,,,,,,,,,,,,,,,,,,,,,,,,,, +27,2FI4I,28,GLY,,,,,,,,,,,,,,,,,,8.18,3.86,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +28,2FI4I,29,LEU,,,,,,,,,,,,,,,,,,6.94,4.91,,1.38,1.58,0.84,0.89,,,,,,,,,,1.47,,,,,,,,,,,,,, +29,2FI4I,30,CYS,,,,,,,,,,,,,,,,,,9.27,5.42,,2.6,3.58,,,,,,,,,,,,,,,,,,,,,,,,,, +30,2FI4I,31,GLN,,,,,,,,,,,,,,,,,,9.21,4.89,,1.74,2.1,,,,,,,,,,7.62,7.24,,,,,2.05,2.27,,,,,,,,, +31,2FI4I,32,THR,,,,,,,,,,,,,,,,,,8.3,4.86,4.03,,,,,,,,,,,,,,,,,,0.78,,,,,,,,,, +32,2FI4I,33,PHE,,,,,,,,,,,,,,,,,,8.87,4.85,,2.96,3.15,7.12,7.12,,,,,7.29,7.29,,,,,,,,,,,7.19,,,,,,, +33,2FI4I,34,VAL,,,,,,,,,,,,,,,,,,8.52,4.07,1.91,,,,,,,,,,,,,,,0.81,,,0.85,,,,,,,,,, +34,2FI4I,35,TYR,,,,,,,,,,,,,,,,,,8.74,4.36,,2.47,2.79,7.05,7.05,,,,,6.87,6.87,,,,,,,,,,,,,,,,,, +35,2FI4I,36,GLY,,,,,,,,,,,,,,,,,,8.23,3.81,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +36,2FI4I,37,GLY,,,,,,,,,,,,,,,,,,7.52,3.89,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +37,2FI4I,38,CYS,,,,,,,,,,,,,,,,,,8.77,4.58,,3.09,3.18,,,,,,,,,,,,,,,,,,,,,,,,,, +38,2FI4I,40,ALA,,,,,,,,,,,,,,,,,,8.24,4.24,1.34,,,,,,,,,,,,,,,,,,,,,,,,,,,, +39,2FI4I,41,LYS,,,,,,,,,,,,,,,,,,8.24,4.22,,1.68,1.81,,,,,,,,,,,,,,,,,,,,,,,,,, +40,2FI4I,42,ARG,,,,,,,,,,,,,,,,,,8.11,4.3,,1.8,,,2.81,,,2.93,7.17,,,,,,,,,,1.56,,,,,,,,,, +41,2FI4I,43,ASN,,,,,,,,,,,,,,,,,,8.65,4.66,,2.75,2.87,,,7.94,7.46,,,,,,,,,,,,,,,,,,,,,, +42,2FI4I,44,ASN,,,,,,,,,,,,,,,,,,7.88,5.36,,2.76,2.76,,,7.72,6.79,,,,,,,,,,,,,,,,,,,,,, +43,2FI4I,45,PHE,,,,,,,,,,,,,,,,,,9.49,5.07,,2.72,3.41,7.23,7.23,,,,,7.49,7.49,,,,,,,,,,,7.36,,,,,,, +44,2FI4I,46,LYS,,,,,,,,,,,,,,,,,,9.94,4.4,,2.04,2.04,,1.77,,,1.77,,,3.04,3.04,,,,,,,1.56,1.56,,7.72,,,,,,, +45,2FI4I,47,SER,,,,,,,,,,,,,,,,,,7.49,4.59,,3.84,4.11,,,,,,,,,,,,,,,,,,,,,,,,,, +46,2FI4I,48,ALA,,,,,,,,,,,,,,,,,,8.35,3.0,1.02,,,,,,,,,,,,,,,,,,,,,,,,,,,, +47,2FI4I,49,GLU,,,,,,,,,,,,,,,,,,8.76,3.84,,1.8,1.99,,,,,,,,,,,,,,,,2.2,2.35,,,,,,,,, +48,2FI4I,50,ASP,,,,,,,,,,,,,,,,,,7.89,4.28,,2.72,2.86,,,,,,,,,,,,,,,,,,,,,,,,,, +49,2FI4I,51,CYS,,,,,,,,,,,,,,,,,,7.11,1.85,,2.71,3.09,,,,,,,,,,,,,,,,,,,,,,,,,, +50,2FI4I,52,ARG,,,,,,,,,,,,,,,,,,8.69,3.76,,1.74,1.74,,3.1,,,3.1,7.44,,,,,,,,,,1.49,1.66,,,,,,,,, +51,2FI4I,53,ARG,,,,,,,,,,,,,,,,,,8.05,3.96,,1.81,1.89,,3.2,,,3.2,7.38,,,,,,,,,,1.58,1.71,,,,,,,,, +52,2FI4I,54,THR,,,,,,,,,,,,,,,,,,7.47,4.14,3.98,,,,,,,,,,,,,,,,,,1.38,,,,,,,,,, +53,2FI4I,55,SER,,,,,,,,,,,,,,,,,,7.9,4.09,,3.11,3.11,,,,,,,,,,,,,,,,,,,,,,,,,, +54,2FI4I,56,GLY,,,,,,,,,,,,,,,,,,7.93,3.885,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +55,2FI4I,57,GLY,,,,,,,,,,,,,,,,,,8.12,3.9050000000000002,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +56,2FI4I,58,ALA,,,,,,,,,,,,,,,,,,7.95,4.19,1.39,,,,,,,,,,,,,,,,,,,,,,,,,,,, diff --git a/train_model/test_targets/2GCNA.csv b/train_model/test_targets/2GCNA.csv index 8866d0c..5d5b892 100644 --- a/train_model/test_targets/2GCNA.csv +++ b/train_model/test_targets/2GCNA.csv @@ -1,178 +1,173 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2GCNA,ALA,3,7.98,4.245,180.07,53.0,19.805,126.75999999999999 -2GCNA,ILE,4,8.23,4.08,174.41,60.75,39.74,122.24 -2GCNA,ARG,5,8.57,5.41,176.34,54.84,31.34,128.25 -2GCNA,LYS,6,8.8,5.05,173.89,52.05,36.59,123.7 -2GCNA,LYS,7,10.58,4.99,173.94,55.76,34.31,125.12 -2GCNA,LEU,8,9.45,5.45,174.38,53.63,45.86,133.77 -2GCNA,VAL,9,8.01,5.2,173.74,60.4,35.21,125.88 -2GCNA,ILE,10,8.15,5.43,172.76,57.25,42.45,126.96 -2GCNA,VAL,11,8.64,,173.64,58.12,,116.92 -2GCNA,GLY,12,6.38,,173.15,43.0,,106.48 -2GCNA,ASP,13,8.77,,177.83,56.31,,121.5 -2GCNA,GLY,14,8.86,,174.12,47.1,,107.4 -2GCNA,ALA,15,10.34,,176.18,,,124.35 -2GCNA,CYS,16,7.9,4.83,175.29,53.72,28.23,115.59 -2GCNA,GLY,17,8.31,,177.0,44.95,,110.17 -2GCNA,LYS,18,,,,,, -2GCNA,THR,19,,,177.69,,, -2GCNA,CYS,20,8.74,,179.4,67.3,31.06,121.16 -2GCNA,LEU,21,8.09,,176.39,60.13,39.7,120.54 -2GCNA,LEU,22,7.78,,174.52,61.59,38.69,112.44 -2GCNA,ILE,23,,,,,, -2GCNA,VAL,24,,,,63.08,32.53, -2GCNA,PHE,25,8.31,4.77,,54.95,43.04,119.96 -2GCNA,SER,26,,,175.6,62.04,63.54, -2GCNA,LYS,27,8.75,4.39,176.86,55.17,32.8,116.97 -2GCNA,ASP,28,7.96,4.62,174.77,55.51,40.57,118.11 -2GCNA,GLN,29,6.54,4.46,173.79,54.52,31.91,113.4 -2GCNA,PHE,30,9.11,4.37,,54.78,39.23,129.03 -2GCNA,PRO,31,,,,,, -2GCNA,GLU,32,,,177.12,57.17,31.55, -2GCNA,VAL,33,7.97,3.95,175.38,63.62,33.0,116.81 -2GCNA,TYR,34,7.91,4.47,173.48,57.59,39.37,120.4 -2GCNA,VAL,35,7.88,4.05,173.59,58.12,33.8,127.32 -2GCNA,PRO,36,,,176.49,61.79,31.88, -2GCNA,THR,37,8.52,,177.09,60.68,69.13,118.51 -2GCNA,VAL,38,9.12,4.02,,,,119.29 -2GCNA,PHE,39,,,175.08,55.29,40.2, -2GCNA,GLU,40,7.7,,174.55,55.71,30.46,125.91 -2GCNA,ASN,41,,,174.36,54.7,37.45, -2GCNA,TYR,42,,,,,, -2GCNA,ILE,43,,,,,, -2GCNA,ALA,44,,,,,, -2GCNA,ASP,45,8.31,5.32,175.43,53.7,42.11,121.21 -2GCNA,ILE,46,9.08,4.53,171.34,60.55,42.25,122.77 -2GCNA,GLU,47,8.17,5.64,176.15,54.37,31.73,127.11 -2GCNA,VAL,48,8.52,4.37,174.6,60.4,35.48,123.59 -2GCNA,ASP,49,9.28,4.29,176.07,55.38,39.07,125.3 -2GCNA,GLY,50,8.8,,174.2,45.35,,103.76 -2GCNA,LYS,51,8.17,,174.64,54.68,33.58,121.77 -2GCNA,GLN,52,8.28,4.56,175.13,55.53,28.63,122.27 -2GCNA,VAL,53,9.14,4.83,175.21,60.52,35.22,126.78 -2GCNA,GLU,54,8.93,4.81,174.48,54.37,31.06,127.36 -2GCNA,LEU,55,9.35,5.04,174.59,52.54,44.81,128.24 -2GCNA,ALA,56,9.4,4.84,176.29,51.63,20.22,130.04 -2GCNA,LEU,57,8.96,,176.67,54.84,42.58,123.63 -2GCNA,TRP,58,9.18,,173.62,56.84,28.63,127.25 -2GCNA,ASP,59,8.83,,177.15,52.05,42.55,124.11 -2GCNA,THR,60,8.55,4.6,171.64,60.29,73.7,112.34 -2GCNA,ALA,61,8.95,,176.65,50.89,,120.36 -2GCNA,GLY,62,,,,,, -2GCNA,GLN,63,,,,56.03,30.41, -2GCNA,GLU,64,9.1,,177.64,58.26,28.58,119.38 -2GCNA,ASP,65,8.57,4.62,177.22,55.91,40.44,120.41 -2GCNA,TYR,66,8.07,4.21,178.22,61.0,32.67,116.59 -2GCNA,ASP,67,7.67,4.07,,,,119.81 -2GCNA,ARG,68,,,,,, -2GCNA,LEU,69,,,,,, -2GCNA,ARG,70,,,,,, -2GCNA,PRO,71,,,178.55,64.69,30.88, -2GCNA,LEU,72,7.28,,178.81,56.09,40.58,115.39 -2GCNA,SER,73,8.14,4.2,174.33,60.44,63.02,113.87 -2GCNA,TYR,74,6.65,,174.85,59.68,37.82,118.65 -2GCNA,PRO,75,,,175.64,65.89,30.88, -2GCNA,ASP,76,8.88,4.16,174.75,55.64,39.43,117.06 -2GCNA,THR,77,7.4,,,66.44,68.29,116.63 -2GCNA,ASP,78,8.99,5.05,175.2,55.78,44.99,122.6 -2GCNA,VAL,79,7.86,,170.44,61.09,32.58,116.69 -2GCNA,ILE,80,8.15,5.43,175.8,57.44,40.87,126.96 -2GCNA,LEU,81,8.86,4.85,173.38,53.09,42.14,126.01 -2GCNA,MET,82,9.13,4.71,174.21,56.62,28.64,127.36 -2GCNA,CYS,83,,,,,, 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-2GCNA,LEU,179,,,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,2GCNA,1,MET,175.36,55.7,33.17,,,,,,,,,,,,,,,8.34,4.41,,,,,,,,,,,,,,,,,,,,,,,,,122.24,,,, +1,2GCNA,2,ALA,177.04,52.13,19.3,,,,,,,,,,,,,,,8.36,,,,,,,,,,,,,,,,,,,,,,,,,,125.33,,,, +2,2GCNA,3,ALA,177.45,52.06,19.7,,,,,,,,,,,,,,,8.24,4.33,,,,,,,,,,,,,,,,,,,,,,,,,123.51,,,, +3,2GCNA,4,ILE,174.27,60.85,39.84,,,,,,,,,,,,,,,8.23,4.08,,,,,,,,,,,,,,,,,,,,,,,,,122.24,,,, +4,2GCNA,5,ARG,176.2,54.94,31.44,,,,,,,,,,,,,,,8.57,5.41,,,,,,,,,,,,,,,,,,,,,,,,,128.25,,,, +5,2GCNA,6,LYS,173.75,52.15,36.69,,,,,,,,,,,,,,,8.8,5.05,,,,,,,,,,,,,,,,,,,,,,,,,123.7,,,, +6,2GCNA,7,LYS,173.8,55.86,34.41,,,,,,,,,,,,,,,10.58,4.99,,,,,,,,,,,,,,,,,,,,,,,,,125.12,,,, +7,2GCNA,8,LEU,174.24,53.73,45.96,,,,,,,,,,,,,,,9.45,5.45,,,,,,,,,,,,,,,,,,,,,,,,,133.77,,,, 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+164,2GCNA,174,ALA,178.29,54.63,18.63,,,,,,,,,,,,,,,8.2,3.6,,,,,,,,,,,,,,,,,,,,,,,,,119.14,,,, +165,2GCNA,175,THR,175.77,68.13,,,,,,,,,,,,,,,,7.84,3.44,,,,,,,,,,,,,,,,,,,,,,,,,114.49,,,, +166,2GCNA,176,ARG,179.46,61.1,29.42,,,,,,,,,,,,,,,8.21,3.79,,,,,,,,,,,,,,,,,,,,,,,,,120.78,,,, +167,2GCNA,177,ALA,179.56,55.14,16.62,,,,,,,,,,,,,,,8.03,3.25,,,,,,,,,,,,,,,,,,,,,,,,,120.62,,,, +168,2GCNA,178,ALA,178.51,53.8,17.29,,,,,,,,,,,,,,,7.83,3.97,,,,,,,,,,,,,,,,,,,,,,,,,119.12,,,, +169,2GCNA,179,LEU,177.9,55.77,42.45,,,,,,,,,,,,,,,7.82,,,,,,,,,,,,,,,,,,,,,,,,,,116.09,,,, +170,2GCNA,180,GLN,174.78,56.69,29.42,,,,,,,,,,,,,,,7.42,4.2,,,,,,,,,,,,,,,,,,,,,,,,,118.16,,,, +171,2GCNA,181,ALA,182.41,54.14,20.11,,,,,,,,,,,,,,,7.72,4.16,,,,,,,,,,,,,,,,,,,,,,,,,130.01,,,, diff --git a/train_model/test_targets/2GGMB.csv b/train_model/test_targets/2GGMB.csv index b8ff3ba..9ec2226 100644 --- a/train_model/test_targets/2GGMB.csv +++ b/train_model/test_targets/2GGMB.csv @@ -1,138 +1,81 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2GGMB,LEU,25,8.35,4.59,,,,121.45 -2GGMB,THR,26,8.75,4.49,,,,111.75 -2GGMB,GLU,27,9.02,4.03,,,,119.55 -2GGMB,GLU,28,8.78,4.09,,,,117.75 -2GGMB,GLN,29,7.85,4.2,,,,118.45 -2GGMB,LYS,30,8.4,3.87,,,,117.35 -2GGMB,GLN,31,8.15,4.12,,,,118.05 -2GGMB,GLU,32,7.91,3.88,,,,120.25 -2GGMB,ILE,33,8.09,4.01,,,,118.65 -2GGMB,ARG,34,8.29,4.14,,,,119.85 -2GGMB,GLU,35,8.4,4.11,,,,116.95 -2GGMB,ALA,36,7.81,4.27,,,,119.45 -2GGMB,PHE,37,8.1,3.69,,,,116.05 -2GGMB,ASP,38,8.73,4.35,,,,115.35 -2GGMB,LEU,39,7.43,3.85,,,,118.55 -2GGMB,PHE,40,7.38,4.38,,,,112.85 -2GGMB,ASP,41,7.51,4.92,,,,120.85 -2GGMB,ALA,42,7.99,4.09,,,,124.95 -2GGMB,ASP,43,8.5,4.79,,,,112.95 -2GGMB,GLY,44,7.99,,,,,109.35 -2GGMB,THR,45,9.22,4.35,,,,111.15 -2GGMB,GLY,46,10.63,,,,,113.75 -2GGMB,THR,47,7.74,5.43,,,,109.45 -2GGMB,ILE,48,8.51,4.66,,,,112.05 -2GGMB,ASP,49,8.57,4.95,,,,121.65 -2GGMB,VAL,50,8.45,3.8,,,,121.15 -2GGMB,LYS,51,8.97,4.16,,,,119.55 -2GGMB,GLU,52,8.07,4.53,,,,116.25 -2GGMB,LEU,53,7.73,3.8,,,,120.15 -2GGMB,LYS,54,8.39,3.83,,,,113.85 -2GGMB,VAL,55,7.12,3.76,,,,116.35 -2GGMB,ALA,56,8.04,4.06,,,,123.85 -2GGMB,ARG,58,7.94,4.49,,,,119.45 -2GGMB,ALA,59,8.24,4.24,,,,122.55 -2GGMB,LEU,60,7.38,4.5,,,, -2GGMB,GLY,61,7.95,,,,, -2GGMB,PHE,62,7.99,4.71,,,, -2GGMB,GLU,63,8.54,4.77,,,,120.05 -2GGMB,PRO,64,,4.61,,,, -2GGMB,LYS,65,,,,,, -2GGMB,LYS,66,,,,,, -2GGMB,GLU,67,9.41,4.1,,,,116.75 -2GGMB,GLU,68,9.41,4.1,,,,116.75 -2GGMB,ILE,69,7.89,3.83,,,,118.55 -2GGMB,LYS,70,7.78,3.94,,,,117.55 -2GGMB,LYS,71,7.5,4.09,,,,117.95 -2GGMB,ILE,73,8.43,3.58,,,,118.55 -2GGMB,SER,74,7.73,4.26,,,,112.95 -2GGMB,GLU,75,7.55,4.23,,,,117.55 -2GGMB,ILE,76,7.92,4.17,,,,115.15 -2GGMB,ASP,77,8.45,5.2,,,,120.15 -2GGMB,LYS,78,8.01,4.13,,,,120.85 -2GGMB,GLU,79,8.71,4.41,,,,114.55 -2GGMB,GLY,80,7.89,,,,,107.75 -2GGMB,THR,81,9.24,4.26,,,,112.15 -2GGMB,GLY,82,10.37,,,,,111.95 -2GGMB,LYS,83,7.92,5.21,,,,118.85 -2GGMB,ASN,85,9.09,5.305,,,,119.95 -2GGMB,PHE,86,9.21,4.62,,,,118.15 -2GGMB,GLY,87,8.745000000000001,,,,,105.25 -2GGMB,ASP,88,8.055,4.49,,,,120.55 -2GGMB,PHE,89,8.004999999999999,4.215,,,,120.35 -2GGMB,LEU,90,8.690000000000001,3.8150000000000004,,,,118.35 -2GGMB,THR,91,8.02,3.87,,,,117.05 -2GGMB,VAL,92,7.645,3.775,,,,118.65 -2GGMB,THR,94,8.23,3.9899999999999998,,,,113.15 -2GGMB,GLN,95,7.635,4.28,,,, -2GGMB,LYS,96,7.58,4.21,,,, -2GGMB,SER,98,7.51,4.31,,,, -2GGMB,GLU,99,,,,,, -2GGMB,LYS,100,,,,,, -2GGMB,ASP,101,,,,,, -2GGMB,THR,102,,,,,, -2GGMB,LYS,103,7.91,4.04,,,, -2GGMB,GLU,104,8.36,4.16,,,, -2GGMB,GLU,105,7.99,4.24,,,, -2GGMB,ILE,106,8.22,3.98,,,, -2GGMB,LEU,107,8.22,4.27,,,, -2GGMB,LYS,108,7.88,4.29,,,, -2GGMB,ALA,109,7.96,4.12,,,, -2GGMB,PHE,110,7.94,3.28,,,, -2GGMB,LYS,111,7.68,3.94,,,, -2GGMB,LEU,112,7.47,3.97,,,, -2GGMB,PHE,113,7.43,4.07,,,, -2GGMB,ASP,114,7.31,4.56,,,, -2GGMB,ASP,115,8.68,4.3,,,, -2GGMB,ASP,116,9.15,4.52,,,, -2GGMB,GLU,117,7.86,3.96,,,, -2GGMB,THR,118,9.94,4.48,,,, -2GGMB,GLY,119,10.95,,,,, -2GGMB,LYS,120,7.7,4.98,,,, -2GGMB,ILE,121,9.34,4.38,,,, -2GGMB,SER,122,8.64,4.83,,,, -2GGMB,PHE,123,9.56,3.9,,,, -2GGMB,LYS,124,8.32,3.85,,,, -2GGMB,ASN,125,7.75,4.69,,,, -2GGMB,LEU,126,8.03,4.05,,,, -2GGMB,LYS,127,8.59,3.66,,,, -2GGMB,ARG,128,7.56,4.03,,,, -2GGMB,VAL,129,7.83,3.51,,,, -2GGMB,ALA,130,8.71,4.0,,,, -2GGMB,LYS,131,7.86,4.24,,,, -2GGMB,GLU,132,8.3,4.03,,,, -2GGMB,LEU,133,8.14,4.26,,,, -2GGMB,GLY,134,7.87,,,,, -2GGMB,GLU,135,7.94,4.38,,,, -2GGMB,ASN,136,8.94,4.81,,,, -2GGMB,LEU,137,8.08,4.73,,,, -2GGMB,THR,138,9.34,4.42,,,, -2GGMB,ASP,139,9.07,4.55,,,, -2GGMB,GLU,140,8.75,4.03,,,, -2GGMB,GLU,141,7.82,4.03,,,, -2GGMB,LEU,142,8.09,3.99,,,, -2GGMB,GLN,143,8.49,3.94,,,, -2GGMB,GLU,144,8.01,4.1,,,, -2GGMB,ILE,146,7.23,3.4,,,, -2GGMB,ASP,147,8.64,4.33,,,, -2GGMB,GLU,148,7.86,4.06,,,, -2GGMB,ALA,149,7.32,4.42,,,, -2GGMB,ASP,150,8.28,4.53,,,, -2GGMB,ARG,151,8.45,4.44,,,, -2GGMB,ASP,152,8.28,4.69,,,, -2GGMB,GLY,153,7.71,,,,, -2GGMB,ASP,154,8.28,4.57,,,, -2GGMB,GLY,155,9.9,,,,, -2GGMB,GLU,156,7.87,4.87,,,, -2GGMB,VAL,157,9.37,5.02,,,, -2GGMB,SER,158,9.9,4.87,,,, -2GGMB,GLU,159,8.64,3.15,,,, -2GGMB,GLN,160,8.33,3.99,,,, -2GGMB,GLU,161,7.81,4.03,,,, -2GGMB,PHE,162,8.94,3.94,,,, -2GGMB,LEU,163,8.51,3.78,,,, -2GGMB,ARG,164,7.57,4.42,,,, -2GGMB,ILE,165,7.4,4.09,,,, -2GGMB,LYS,167,7.78,3.94,,,,117.55 -2GGMB,LYS,168,7.5,4.09,,,,117.95 +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,2GGMB,5,PHE,,,,,,,,,,,,,,,,,,,4.62,,3.18,3.06,7.28,7.28,,,,,7.37,7.37,,,,,,,,,,,,,,,,,, +1,2GGMB,18,ARG,,,,,,,,,,,,,,,,,,8.15,3.81,,1.85,1.73,,,,,,,,,,,,,,,,1.48,1.48,,,,,122.6,,,, +2,2GGMB,19,MET,,,,,,,,,,,,,,,,,,7.91,4.32,,2.12,2.12,,,,,,,,,,,,,,,,2.47,2.39,,,,,116.5,,,, +3,2GGMB,20,SER,,,,,,,,,,,,,,,,,,8.41,4.79,,3.88,3.88,,,,,,,,,,,,,,,,,,,,,,123.5,,,, +4,2GGMB,21,PRO,,,,,,,,,,,,,,,,,,,4.5,,2.31,1.94,,3.82,,,3.76,,,,,,,,,,,2.04,2.04,,,,,,,,, +5,2GGMB,22,LYS,,,,,,,,,,,,,,,,,,8.77,4.62,,1.78,1.78,,1.79,,,1.79,,,3.13,3.13,,,,,,,1.65,1.65,,,,,122.1,,,, +6,2GGMB,23,PRO,,,,,,,,,,,,,,,,,,,4.44,,2.28,1.9,,3.8,,,3.66,,,,,,,,,,,2.02,2.02,,,,,,,,, +7,2GGMB,24,GLU,,,,,,,,,,,,,,,,,,8.22,4.4,,2.04,2.04,,,,,,,,,,,,,,,,2.29,2.29,,,,,121.4,,,, +8,2GGMB,25,LEU,,,,,,,,,,,,,,,,,,8.35,4.59,,1.6,1.6,0.81,0.81,,,,,,,,,,1.73,,,,,,,,,,123.6,,,, +9,2GGMB,26,THR,,,,,,,,,,,,,,,,,,8.75,4.49,4.84,,,,,,,,,,,,,,,,,,1.4,,,,,,113.9,,,, +10,2GGMB,27,GLU,,,,,,,,,,,,,,,,,,9.02,4.03,,2.1,2.1,,,,,,,,,,,,,,,,2.43,2.43,,,,,121.7,,,, +11,2GGMB,28,GLU,,,,,,,,,,,,,,,,,,8.78,4.09,,2.11,2.11,,,,,,,,,,,,,,,,2.33,2.33,,,,,119.9,,,, +12,2GGMB,29,GLN,,,,,,,,,,,,,,,,,,7.85,4.2,,2.46,2.46,,,,,,,,,,7.62,6.84,,,,,2.55,2.55,,,,,120.6,,,,113.2 +13,2GGMB,30,LYS,,,,,,,,,,,,,,,,,,8.4,3.87,,1.98,1.98,,1.7,,,1.7,,,,,,,,,,,1.35,1.35,,,,,119.5,,,, +14,2GGMB,31,GLN,,,,,,,,,,,,,,,,,,8.15,4.12,,2.21,2.21,,,,,,,,,,7.81,6.8,,,,,2.49,2.49,,,,,120.2,,,,112.8 +15,2GGMB,32,GLU,,,,,,,,,,,,,,,,,,7.91,3.88,,2.07,2.07,,,,,,,,,,,,,,,,2.36,2.36,,,,,122.4,,,, +16,2GGMB,33,ILE,,,,,,,,,,,,,,,,,,8.09,4.01,2.12,,,0.76,,,,,,,,,,,,,2.0,0.94,1.07,,,,,,120.8,,,, +17,2GGMB,34,ARG,,,,,,,,,,,,,,,,,,8.29,4.14,,2.09,2.09,,3.24,,,3.24,,,,,,,,,,,1.71,1.71,,,,,122.0,,,, +18,2GGMB,35,GLU,,,,,,,,,,,,,,,,,,8.4,4.11,,2.21,2.21,,,,,,,,,,,,,,,,2.6,2.6,,,,,119.1,,,, +19,2GGMB,36,ALA,,,,,,,,,,,,,,,,,,7.81,4.27,1.78,,,,,,,,,,,,,,,,,,,,,,,,121.6,,,, +20,2GGMB,37,PHE,,,,,,,,,,,,,,,,,,8.1,3.69,,3.43,3.14,6.78,6.78,,,,,7.01,7.01,,,,,,,,,,,7.24,,,118.2,,,, +21,2GGMB,38,ASP,,,,,,,,,,,,,,,,,,8.73,4.35,,2.76,2.68,,,,,,,,,,,,,,,,,,,,,,117.5,,,, +22,2GGMB,39,LEU,,,,,,,,,,,,,,,,,,7.43,3.85,,1.1,1.01,0.82,0.71,,,,,,,,,,1.52,,,,,,,,,,120.7,,,, +23,2GGMB,40,PHE,,,,,,,,,,,,,,,,,,7.38,4.38,,3.24,2.56,7.38,7.38,,,,,7.24,7.24,,,,,,,,,,,7.05,,,115.0,,,, +24,2GGMB,41,ASP,,,,,,,,,,,,,,,,,,7.51,4.92,,2.77,2.14,,,,,,,,,,,,,,,,,,,,,,123.0,,,, +25,2GGMB,42,ALA,,,,,,,,,,,,,,,,,,7.99,4.09,1.43,,,,,,,,,,,,,,,,,,,,,,,,127.1,,,, +26,2GGMB,43,ASP,,,,,,,,,,,,,,,,,,8.5,4.79,,2.8,2.8,,,,,,,,,,,,,,,,,,,,,,115.1,,,, +27,2GGMB,44,GLY,,,,,,,,,,,,,,,,,,7.99,4.29,,,,,,,,,,,,,,,,,,,,,,,,,111.5,,,, +28,2GGMB,45,THR,,,,,,,,,,,,,,,,,,9.22,4.35,4.43,,,,,,,,,,,,,,,,,,1.22,,,,,,113.3,,,, +29,2GGMB,46,GLY,,,,,,,,,,,,,,,,,,10.63,4.135,,,,,,,,,,,,,,,,,,,,,,,,,115.9,,,, +30,2GGMB,47,THR,,,,,,,,,,,,,,,,,,7.74,5.43,3.95,,,,,,,,,,,,,,,,,,1.13,,,,,,111.6,,,, +31,2GGMB,48,ILE,,,,,,,,,,,,,,,,,,8.51,4.66,1.65,,,0.21,,,,,,,,,,,,,1.06,0.71,0.08,,,,,,114.2,,,, +32,2GGMB,49,ASP,,,,,,,,,,,,,,,,,,8.57,4.95,,2.81,2.61,,,,,,,,,,,,,,,,,,,,,,123.8,,,, +33,2GGMB,50,VAL,,,,,,,,,,,,,,,,,,8.45,3.8,2.1,,,,,,,,,,,,,,,1.03,,,0.92,,,,,,123.3,,,, +34,2GGMB,51,LYS,,,,,,,,,,,,,,,,,,8.97,4.16,,1.84,1.84,,1.73,,,1.73,,,,,,,,,,,1.46,1.46,,,,,121.7,,,, +35,2GGMB,52,GLU,,,,,,,,,,,,,,,,,,8.07,4.53,,1.82,1.82,,,,,,,,,,,,,,,,2.27,2.27,,,,,118.4,,,, +36,2GGMB,53,LEU,,,,,,,,,,,,,,,,,,7.73,3.8,,1.9,1.9,1.03,0.96,,,,,,,,,,1.61,,,,,,,,,,122.3,,,, +37,2GGMB,54,LYS,,,,,,,,,,,,,,,,,,8.39,3.83,,1.86,1.86,,1.73,,,1.73,,,,,,,,,,,1.38,1.38,,,,,116.0,,,, +38,2GGMB,55,VAL,,,,,,,,,,,,,,,,,,7.12,3.76,2.11,,,,,,,,,,,,,,,0.98,,,0.98,,,,,,118.5,,,, +39,2GGMB,56,ALA,,,,,,,,,,,,,,,,,,8.04,4.06,1.1,,,,,,,,,,,,,,,,,,,,,,,,126.0,,,, +40,2GGMB,57,MET,,,,,,,,,,,,,,,,,,8.37,4.15,,2.15,2.15,,,,,,2.92,,,,,,,,,,2.51,2.51,,,,,114.6,,,, +41,2GGMB,58,ARG,,,,,,,,,,,,,,,,,,7.94,4.49,,2.06,1.92,,3.25,,,3.25,,,,,,,,,,,1.79,1.79,,,,,121.6,,,, +42,2GGMB,59,ALA,,,,,,,,,,,,,,,,,,8.24,4.24,1.75,,,,,,,,,,,,,,,,,,,,,,,,124.7,,,, +43,2GGMB,60,LEU,,,,,,,,,,,,,,,,,,7.38,4.5,,2.05,2.05,1.16,1.06,,,,,,,,,,1.91,,,,,,,,,,117.2,,,, +44,2GGMB,61,GLY,,,,,,,,,,,,,,,,,,7.95,3.895,,,,,,,,,,,,,,,,,,,,,,,,,106.8,,,, +45,2GGMB,62,PHE,,,,,,,,,,,,,,,,,,7.99,4.71,,3.02,2.63,7.18,7.18,,,,,7.28,7.28,,,,,,,,,,,7.38,,,120.5,,,, +46,2GGMB,63,GLU,,,,,,,,,,,,,,,,,,8.54,4.77,,2.03,1.89,,,,,,,,,,,,,,,,2.19,2.16,,,,,122.2,,,, +47,2GGMB,64,PRO,,,,,,,,,,,,,,,,,,,4.61,,2.16,2.16,,3.73,,,3.6,,,,,,,,,,,1.98,1.98,,,,,,,,, +48,2GGMB,67,GLU,,,,,,,,,,,,,,,,,,9.41,4.1,,2.08,2.08,,,,,,,,,,,,,,,,2.39,2.39,,,,,118.9,,,, +49,2GGMB,68,GLU,,,,,,,,,,,,,,,,,,9.41,4.1,,2.08,2.08,,,,,,,,,,,,,,,,2.39,2.39,,,,,118.9,,,, +50,2GGMB,69,ILE,,,,,,,,,,,,,,,,,,7.89,3.83,2.03,,,0.81,,,,,,,,,,,,,1.53,1.28,0.98,,,,,,120.7,,,, +51,2GGMB,70,LYS,,,,,,,,,,,,,,,,,,7.78,3.94,,1.89,1.89,,1.71,,,1.71,,,,,,,,,,,1.57,1.44,,,,,119.7,,,, +52,2GGMB,71,LYS,,,,,,,,,,,,,,,,,,7.5,4.09,,1.96,1.96,,,,,,,,,,,,,,,,1.53,1.53,,,,,120.1,,,, +53,2GGMB,72,MET,,,,,,,,,,,,,,,,,,8.21,4.15,,2.23,2.23,,,,,,2.8,,,,,,,,,,2.52,2.52,,,,,119.7,,,, +54,2GGMB,73,ILE,,,,,,,,,,,,,,,,,,8.43,3.58,1.91,,,0.84,,,,,,,,,,,,,0.97,1.28,0.96,,,,,,120.7,,,, +55,2GGMB,74,SER,,,,,,,,,,,,,,,,,,7.73,4.26,,4.02,4.02,,,,,,,,,,,,,,,,,,,,,,115.1,,,, +56,2GGMB,75,GLU,,,,,,,,,,,,,,,,,,7.55,4.23,,2.14,2.14,,,,,,,,,,,,,,,,2.42,2.42,,,,,119.7,,,, +57,2GGMB,76,ILE,,,,,,,,,,,,,,,,,,7.92,4.17,1.86,,,0.85,,,,,,,,,,,,,1.67,1.24,0.99,,,,,,117.3,,,, +58,2GGMB,77,ASP,,,,,,,,,,,,,,,,,,8.45,5.2,,2.92,2.37,,,,,,,,,,,,,,,,,,,,,,122.3,,,, +59,2GGMB,78,LYS,,,,,,,,,,,,,,,,,,8.01,4.13,,1.92,1.92,,1.79,,,1.79,,,,,,,,,,,1.53,1.53,,,,,123.0,,,, +60,2GGMB,79,GLU,,,,,,,,,,,,,,,,,,8.71,4.41,,2.05,2.05,,,,,,,,,,,,,,,,2.35,2.31,,,,,116.7,,,, +61,2GGMB,80,GLY,,,,,,,,,,,,,,,,,,7.89,3.915,,,,,,,,,,,,,,,,,,,,,,,,,109.9,,,, +62,2GGMB,81,THR,,,,,,,,,,,,,,,,,,9.24,4.26,4.27,,,,,,,,,,,,,,,,,,1.3,,,,,,114.3,,,, +63,2GGMB,82,GLY,,,,,,,,,,,,,,,,,,10.37,3.9450000000000003,,,,,,,,,,,,,,,,,,,,,,,,,114.1,,,, +64,2GGMB,83,LYS,,,,,,,,,,,,,,,,,,7.92,5.21,,1.73,1.73,,1.6,,,1.6,,,,,,,,,,,1.39,1.39,,,,,121.0,,,, +65,2GGMB,84,MET,,,,,,,,,,,,,,,,,,8.96,4.95,,2.11,1.98,,,,,,2.5,,,,,,,,,,2.58,2.58,,,,,118.4,,,, +66,2GGMB,85,ASN,,,,,,,,,,,,,,,,,,9.26,5.57,,3.33,2.94,,,7.54,6.82,,,,,,,,,,,,,,,,,,122.1,112.8,,, +67,2GGMB,86,PHE,,,,,,,,,,,,,,,,,,8.53,4.69,,3.42,2.31,6.61,6.61,,,,,7.21,7.21,,,,,,,,,,,7.16,,,120.3,,,, +68,2GGMB,87,GLY,,,,,,,,,,,,,,,,,,8.43,3.6399999999999997,,,,,,,,,,,,,,,,,,,,,,,,,107.4,,,, +69,2GGMB,88,ASP,,,,,,,,,,,,,,,,,,8.03,4.47,,3.02,2.63,,,,,,,,,,,,,,,,,,,,,,122.7,,,, +70,2GGMB,89,PHE,,,,,,,,,,,,,,,,,,7.91,4.16,,3.14,3.05,7.11,7.11,,,,,7.42,7.42,,,,,,,,,,,7.42,,,122.5,,,, +71,2GGMB,90,LEU,,,,,,,,,,,,,,,,,,8.81,3.56,,1.48,1.48,1.08,0.79,,,,,,,,,,1.24,,,,,,,,,,120.5,,,, +72,2GGMB,91,THR,,,,,,,,,,,,,,,,,,8.01,3.77,4.43,,,,,,,,,,,,,,,,,,1.2,,,,,,119.2,,,, +73,2GGMB,92,VAL,,,,,,,,,,,,,,,,,,7.71,3.76,2.09,,,,,,,,,,,,,,,1.03,,,0.92,,,,,,120.8,,,, +74,2GGMB,93,MET,,,,,,,,,,,,,,,,,,8.11,4.21,,1.69,1.69,,,,,,2.16,,,,,,,,,,1.78,1.78,,,,,117.6,,,, +75,2GGMB,94,THR,,,,,,,,,,,,,,,,,,8.23,3.84,4.29,,,,,,,,,,,,,,,,,,1.17,,,,,,115.3,,,, +76,2GGMB,95,GLN,,,,,,,,,,,,,,,,,,7.4,4.11,,2.16,2.16,,,,,,,,,,7.3,6.86,,,,,2.5,2.41,,,,,119.9,,,,112.0 +77,2GGMB,96,LYS,,,,,,,,,,,,,,,,,,7.5,4.18,,1.5,1.5,,1.07,,,1.07,,,,,,,,,,,1.29,1.29,,,,,118.0,,,, +78,2GGMB,97,MET,,,,,,,,,,,,,,,,,,7.71,4.42,,1.87,1.87,,,,,,,,,,,,,,,,2.55,2.26,,,,,118.4,,,, +79,2GGMB,98,SER,,,,,,,,,,,,,,,,,,7.51,4.31,,3.9,3.9,,,,,,,,,,,,,,,,,,,,,,121.4,,,, diff --git a/train_model/test_targets/2GITE.csv b/train_model/test_targets/2GITE.csv index 6a1518b..0b305c1 100644 --- a/train_model/test_targets/2GITE.csv +++ b/train_model/test_targets/2GITE.csv @@ -1,101 +1,89 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2GITE,MET,0,7.580000000000001,4.1925,,,, -2GITE,ILE,1,,3.99,,,, -2GITE,GLN,2,8.34,4.675000000000001,,,, -2GITE,ARG,3,9.373333333333333,4.843333333333334,,,, -2GITE,THR,4,8.333333333333334,5.013333333333334,,,, -2GITE,PRO,5,,4.406666666666666,,,, -2GITE,LYS,6,9.206666666666665,4.503333333333333,,,, -2GITE,ILE,7,8.393333333333333,4.756666666666667,,,, -2GITE,GLN,8,9.036666666666667,4.93,,,, -2GITE,VAL,9,9.049999999999999,5.333333333333333,,,, -2GITE,TYR,10,8.463333333333333,5.31,,,, -2GITE,SER,11,9.34,5.3,,,, -2GITE,ARG,12,8.856666666666667,3.92,,,, -2GITE,HIS,13,8.313333333333334,5.336666666666666,,,, -2GITE,PRO,14,,4.516666666666667,,,, -2GITE,ALA,15,9.016666666666666,4.1,,,, -2GITE,GLU,16,8.856666666666666,4.3966666666666665,,,, -2GITE,ASN,17,8.754999999999999,4.486666666666666,,,, -2GITE,GLY,18,8.823333333333332,,,,, -2GITE,LYS,19,7.84,4.656666666666666,,,, -2GITE,SER,20,8.35,4.25,,,, -2GITE,ASN,21,8.893333333333333,4.88,,,, -2GITE,PHE,22,10.34,5.423333333333333,,,, -2GITE,LEU,23,8.979999999999999,3.6833333333333336,,,, -2GITE,ASN,24,8.193333333333333,5.376666666666666,,,, -2GITE,CYS,25,9.623333333333333,5.1433333333333335,,,, -2GITE,TYR,26,9.673333333333334,5.423333333333333,,,, -2GITE,VAL,27,8.843333333333334,5.156666666666667,,,, -2GITE,SER,28,8.993333333333334,5.646666666666667,,,, -2GITE,GLY,29,8.15,,,,, -2GITE,PHE,30,7.1850000000000005,4.865,,,, -2GITE,HIS,31,8.605,4.529999999999999,,,, -2GITE,PRO,32,,3.8499999999999996,,,, -2GITE,SER,33,8.29,3.55,,,, -2GITE,ASP,34,7.215,4.390000000000001,,,, -2GITE,ILE,35,7.95,4.556666666666666,,,, -2GITE,GLU,36,7.996666666666667,4.576666666666666,,,, -2GITE,VAL,37,7.960000000000001,4.626666666666666,,,, -2GITE,ASP,38,8.846666666666666,4.943333333333334,,,, -2GITE,LEU,39,9.046666666666667,5.0,,,, -2GITE,LEU,40,8.97,4.99,,,, -2GITE,LYS,41,8.823333333333332,4.403333333333333,,,, -2GITE,ASN,42,9.723333333333334,4.3533333333333335,,,, -2GITE,GLY,43,8.8,,,,, -2GITE,GLU,44,7.819999999999999,4.5633333333333335,,,, -2GITE,ARG,45,8.659999999999998,4.163333333333333,,,, -2GITE,ILE,46,8.793333333333335,3.9766666666666666,,,, -2GITE,GLU,47,8.483333333333333,4.17,,,, -2GITE,LYS,48,7.966666666666668,4.513333333333333,,,, -2GITE,VAL,49,7.81,4.3966666666666665,,,, -2GITE,GLU,50,8.44,4.47,,,, -2GITE,HIS,51,8.1,5.489999999999999,,,, -2GITE,SER,52,9.133333333333335,4.666666666666667,,,, -2GITE,ASP,53,8.675,4.796666666666667,,,, -2GITE,LEU,54,8.73,4.3533333333333335,,,, -2GITE,SER,55,8.1,4.79,,,, -2GITE,PHE,56,8.113333333333332,5.083333333333333,,,, -2GITE,SER,57,8.365,4.555,,,, -2GITE,LYS,58,,3.776666666666667,,,, -2GITE,ASP,59,7.69,4.3533333333333335,,,, -2GITE,TRP,60,7.470000000000001,4.2,,,, -2GITE,SER,61,7.48,3.95,,,, -2GITE,PHE,62,7.9,5.276666666666666,,,, -2GITE,TYR,63,8.22,5.5,,,, -2GITE,LEU,64,9.163333333333332,4.636666666666667,,,, -2GITE,LEU,65,8.15,5.473333333333334,,,, -2GITE,TYR,66,9.116666666666667,5.3566666666666665,,,, -2GITE,TYR,67,8.923333333333334,5.960000000000001,,,, -2GITE,THR,68,8.293333333333335,4.853333333333333,,,, -2GITE,GLU,69,8.486666666666666,4.293333333333333,,,, -2GITE,PHE,70,8.746666666666668,4.826666666666667,,,, -2GITE,THR,71,8.209999999999999,4.46,,,, -2GITE,PRO,72,,4.566666666666666,,,, -2GITE,THR,73,8.053333333333333,4.67,,,, -2GITE,GLU,74,9.08,4.2,,,, -2GITE,LYS,75,7.786666666666666,4.44,,,, -2GITE,ASP,76,7.116666666666667,5.116666666666667,,,, -2GITE,GLU,77,8.603333333333333,4.8,,,, -2GITE,TYR,78,9.473333333333334,5.596666666666667,,,, -2GITE,ALA,79,8.786666666666667,5.04,,,, -2GITE,CYS,80,9.103333333333333,5.113333333333333,,,, -2GITE,ARG,81,9.4,5.390000000000001,,,, -2GITE,VAL,82,9.023333333333332,4.95,,,, -2GITE,ASN,83,9.01,5.18,,,, -2GITE,HIS,84,7.73,4.556666666666666,,,, -2GITE,VAL,85,8.03,3.9766666666666666,,,, -2GITE,THR,86,7.53,4.1433333333333335,,,, -2GITE,LEU,87,8.023333333333332,4.75,,,, -2GITE,SER,88,,4.236666666666667,,,, -2GITE,GLN,89,7.536666666666666,4.73,,,, -2GITE,PRO,90,,4.49,,,, -2GITE,LYS,91,8.716666666666667,4.51,,,, -2GITE,ILE,92,8.486666666666666,4.786666666666666,,,, -2GITE,VAL,93,9.046666666666667,4.31,,,, -2GITE,LYS,94,8.776666666666666,4.436666666666667,,,, -2GITE,TRP,95,8.693333333333333,4.633333333333334,,,, -2GITE,ASP,96,8.420000000000002,4.476666666666667,,,, -2GITE,ARG,97,7.44,3.3866666666666667,,,, -2GITE,ASP,98,8.186666666666666,4.636666666666667,,,, -2GITE,MET,99,7.580000000000001,4.1925,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,2GITE,4,ARG,,,,,,,,,,,,,,,,,,9.338,4.858,,,2.25,,3.151,,,,,,,,,,,,,,1.755,,,,,,,,,, +1,2GITE,5,THR,,,,,,,,,,,,,,,,,,8.39,5.004,4.079,,,,,,,,,,,,,,,,,,1.311,,,,,,,,,, +2,2GITE,6,PRO,,,,,,,,,,,,,,,,,,,4.391,,1.509,,,3.622,,,3.076,,,,,,,,,,,1.105,1.641,,,,,,,,, +3,2GITE,7,LYS,,,,,,,,,,,,,,,,,,9.199,4.491,,1.768,1.509,,,,,,,,,,,,,,,,1.408,,,,,,,,,, +4,2GITE,8,ILE,,,,,,,,,,,,,,,,,,8.382,4.731,1.634,,,,,,,,,,,,,,,,1.309,,0.756,,,,,,,,,, +5,2GITE,9,GLN,,,,,,,,,,,,,,,,,,9.028,4.923,,2.19,2.349,,,,,,,,,,7.49,6.793,,,,,2.426,,,,,,,,,, +6,2GITE,10,VAL,,,,,,,,,,,,,,,,,,9.046,5.324,2.021,,,,,,,,,,,,,,,0.907,,,0.964,,,,,,,,,, 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+50,2GITE,63,PHE,,,,,,,,,,,,,,,,,,,5.322,,2.413,1.524,7.305,,,,,,7.215,,,,,,,,,,,,,,,,,,, +51,2GITE,64,TYR,,,,,,,,,,,,,,,,,,8.226,5.513,,3.034,2.834,7.039,,,,,,6.64,,,,,,,,,,,,,,,,,,, +52,2GITE,65,LEU,,,,,,,,,,,,,,,,,,9.174,4.632,,2.026,,1.049,0.954,,,,,,,,,,1.771,,,,,,,,,,,,,, +53,2GITE,66,LEU,,,,,,,,,,,,,,,,,,8.136,5.461,,,1.957,1.047,0.783,,,,,,,,,,1.569,,,,,,,,,,,,,, +54,2GITE,67,TYR,,,,,,,,,,,,,,,,,,9.097,5.346,,2.662,3.036,6.968,,,,,,6.643,,,,,,,,,,,,,,,,,,, +55,2GITE,68,TYR,,,,,,,,,,,,,,,,,,8.919,5.94,,2.648,3.217,6.678,,,,,,6.529,,,,,,,,,,,,,,,,,,, +56,2GITE,69,THR,,,,,,,,,,,,,,,,,,8.299,4.844,4.099,,,,,,,,,,,,,,,,,,0.93,,,,,,,,,, +57,2GITE,70,GLU,,,,,,,,,,,,,,,,,,8.481,4.289,,1.81,1.695,,,,,,,,,,,,,,,,1.868,,,,,,,,,, +58,2GITE,71,PHE,,,,,,,,,,,,,,,,,,8.736,4.818,,2.788,2.687,6.187,,,,,,,,,,,,,,,,,,5.694,,,,,,, +59,2GITE,72,THR,,,,,,,,,,,,,,,,,,8.213,4.456,3.857,,,,,,,,,,,,,,,,,,0.842,,,,,,,,,, +60,2GITE,73,PRO,,,,,,,,,,,,,,,,,,,4.571,,2.131,2.388,,2.216,,,3.958,,,,,,,,,,,1.978,1.4,,,,,,,,, +61,2GITE,74,THR,,,,,,,,,,,,,,,,,,8.041,4.663,4.528,,,,,,,,,,,,,,,,,,1.306,,,,,,,,,, +62,2GITE,75,GLU,,,,,,,,,,,,,,,,,,9.07,4.192,,2.057,,,,,,,,,,,,,,,,,2.26,2.326,,,,,,,,, +63,2GITE,76,LYS,,,,,,,,,,,,,,,,,,7.789,4.434,,1.851,1.761,,1.647,,,,,,2.968,,,,,,,,1.381,,,,,,,,,, +64,2GITE,77,ASP,,,,,,,,,,,,,,,,,,7.105,5.111,,2.801,2.141,,,,,,,,,,,,,,,,,,,,,,,,,, +65,2GITE,78,GLU,,,,,,,,,,,,,,,,,,8.595,4.786,,1.968,2.066,,,,,,,,,,,,,,,,,2.354,,,,,,,,, +66,2GITE,79,TYR,,,,,,,,,,,,,,,,,,9.476,5.589,,2.81,2.715,7.072,,,,,,6.874,,,,,,,,,,,,,,,,,,, +67,2GITE,80,ALA,,,,,,,,,,,,,,,,,,8.781,5.027,1.184,,,,,,,,,,,,,,,,,,,,,,,,,,,, +68,2GITE,81,CYS,,,,,,,,,,,,,,,,,,9.096,5.105,,2.613,3.036,,,,,,,,,,,,,,,,,,,,,,,,,, +69,2GITE,82,ARG,,,,,,,,,,,,,,,,,,9.386,5.375,,1.784,1.171,,,,,,,,,,,,,,,,,,,,,,,,,, +70,2GITE,83,VAL,,,,,,,,,,,,,,,,,,9.013,4.96,1.665,,,,,,,,,,,,,,,0.576,,,0.787,,,,,,,,,, +71,2GITE,84,ASN,,,,,,,,,,,,,,,,,,8.998,5.17,,2.795,2.368,,,7.378,6.61,,,,,,,,,,,,,,,,,,,,,, +72,2GITE,85,HIS,,,,,,,,,,,,,,,,,,7.723,4.531,,2.878,2.382,,7.517,,,,,8.017,,,,,,,,,,,,,,,,,,, +73,2GITE,86,VAL,,,,,,,,,,,,,,,,,,8.023,3.959,1.917,,,,,,,,,,,,,,,0.529,,,0.836,,,,,,,,,, +74,2GITE,87,THR,,,,,,,,,,,,,,,,,,7.528,4.122,4.48,,,,,,,,,,,,,,,7.653,,,1.441,,,,,,,,,, +75,2GITE,88,LEU,,,,,,,,,,,,,,,,,,8.013,4.739,,2.01,,0.933,,,,,,,,,,,1.695,,,,,,,,,,,,,, +76,2GITE,89,SER,,,,,,,,,,,,,,,,,,,4.233,,3.951,,,,,,,,,,,,,,,,,,,,,,,,,,, +77,2GITE,90,GLN,,,,,,,,,,,,,,,,,,7.525,4.723,,2.143,1.871,,,,,,,,,,,,,,,,2.269,2.013,,,,,,,,, +78,2GITE,91,PRO,,,,,,,,,,,,,,,,,,,4.478,,1.859,1.437,,3.715,,,3.502,,,,,,,,,,,1.98,1.772,,,,,,,,, +79,2GITE,92,LYS,,,,,,,,,,,,,,,,,,8.715,4.5,,1.699,1.62,,,,,,,,,,,,,,,,1.396,1.305,,,,,,,,, +80,2GITE,93,ILE,,,,,,,,,,,,,,,,,,8.482,4.782,1.681,,,0.731,,,,,,,,,,,,,1.404,,0.601,,,,,,,,,, +81,2GITE,94,VAL,,,,,,,,,,,,,,,,,,9.039,4.305,1.865,,,,,,,,,,,,,,,0.907,,,1.022,,,,,,,,,, +82,2GITE,95,LYS,,,,,,,,,,,,,,,,,,8.784,4.435,,1.821,,,,,,,,,,,,,,,,,1.514,1.431,,,,,,,,, +83,2GITE,96,TRP,,,,,,,,,,,,,,,,,,8.679,4.608,,3.468,2.596,7.105,,,,,,10.388,,7.963,,,,,,,,,6.952,,7.621,7.459,,,,, +84,2GITE,97,ASP,,,,,,,,,,,,,,,,,,8.381,4.462,,2.437,2.723,,,,,,,,,,,,,,,,,,,,,,,,,, +85,2GITE,98,ARG,,,,,,,,,,,,,,,,,,7.45,3.371,,1.378,1.121,,2.941,,,,,,,,,,,,,,0.946,,,,,,,,,, +86,2GITE,99,ASP,,,,,,,,,,,,,,,,,,8.177,4.618,,2.748,2.577,,,,,,,,,,,,,,,,,,,,,,,,,, +87,2GITE,100,MET,,,,,,,,,,,,,,,,,,7.583,4.263,,2.127,1.991,,,,,,,,,,,,,,,,2.511,2.552,,,,,,,,, diff --git a/train_model/test_targets/2GJ2A.csv b/train_model/test_targets/2GJ2A.csv index 66bae15..518e0f0 100644 --- a/train_model/test_targets/2GJ2A.csv +++ b/train_model/test_targets/2GJ2A.csv @@ -1,80 +1,83 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2GJ2A,ALA,2,8.22,4.32,,52.45,19.52,124.94 -2GJ2A,THR,3,7.76,4.18,,62.53,70.54,112.54 -2GJ2A,PHE,4,8.0,4.8,,57.09,42.34,124.25 -2GJ2A,GLN,5,7.51,5.21,,53.44,32.14,124.85 -2GJ2A,THR,6,8.52,4.45,,60.76,69.52,115.07 -2GJ2A,ASP,7,8.02,4.76,,52.61,40.99,125.43 -2GJ2A,ALA,8,8.24,4.74,,50.46,22.47,126.24 -2GJ2A,ASP,9,7.68,4.46,,55.5,41.26,119.03 -2GJ2A,PHE,10,7.76,5.02,,55.7,40.92,115.04 -2GJ2A,LEU,11,8.93,5.32,,52.92,,117.25 -2GJ2A,LEU,12,9.13,4.97,,53.34,45.38,121.68 -2GJ2A,VAL,13,8.49,5.45,,59.88,35.44,121.54 -2GJ2A,GLY,14,8.57,,,46.02,,114.63 -2GJ2A,ASP,15,8.35,4.54,,55.44,41.69,114.88 -2GJ2A,ASP,16,8.01,4.79,,52.49,40.68,119.21 -2GJ2A,THR,17,7.95,4.44,,60.63,70.29,112.84 -2GJ2A,SER,18,7.68,3.89,,62.17,63.12,118.0 -2GJ2A,ARG,19,9.23,4.78,,55.54,30.44,119.59 -2GJ2A,TYR,20,7.48,3.82,,60.2,35.73,120.45 -2GJ2A,GLU,21,8.74,3.6,,60.75,29.14,118.29 -2GJ2A,GLU,22,8.28,3.83,,58.95,29.58,117.53 -2GJ2A,VAL,23,8.01,3.68,,65.97,32.16,117.19 -2GJ2A,MET,24,8.46,4.89,,56.55,29.57,118.14 -2GJ2A,LYS,25,7.68,4.18,,57.84,31.4,114.75 -2GJ2A,THR,26,7.63,4.12,,63.47,69.88,109.0 -2GJ2A,PHE,27,7.51,4.67,,57.97,39.69,121.52 -2GJ2A,ASP,28,8.93,4.42,,56.17,40.34,124.04 -2GJ2A,THR,29,7.39,4.06,,61.53,70.12,106.02 -2GJ2A,VAL,30,7.39,3.82,,63.36,33.05,122.5 -2GJ2A,GLU,31,9.33,4.17,,57.22,31.16,129.93 -2GJ2A,ALA,32,7.86,4.48,,51.45,22.54,118.74 -2GJ2A,VAL,33,8.4,5.11,,59.85,34.13,118.29 -2GJ2A,ARG,34,8.93,4.7,,54.36,33.71,124.34 -2GJ2A,LYS,35,8.72,3.15,,56.61,32.36,127.96 -2GJ2A,SER,36,8.49,4.26,,58.28,63.52,120.95 -2GJ2A,ASP,37,8.62,4.38,,55.68,40.87,124.63 -2GJ2A,LEU,38,7.98,4.87,,55.28,43.56,117.59 -2GJ2A,ASP,39,7.01,4.56,,53.56,43.25,118.8 -2GJ2A,ASP,40,8.48,4.3,,56.02,40.71,124.4 -2GJ2A,ARG,41,8.53,4.42,,56.97,31.11,118.05 -2GJ2A,VAL,42,7.24,4.94,,61.72,34.34,114.88 -2GJ2A,TYR,43,9.56,4.8,,56.87,42.23,127.04 -2GJ2A,MET,44,9.15,4.55,,55.35,34.56,121.17 -2GJ2A,VAL,45,8.98,3.89,,62.2,31.19,126.93 -2GJ2A,CYS,46,8.37,4.55,,55.92,28.77,123.47 -2GJ2A,LEU,47,8.9,4.64,,54.21,,125.75 -2GJ2A,LYS,48,8.36,4.05,,57.13,33.01,122.07 -2GJ2A,GLN,49,8.66,4.05,,57.66,28.3,124.51 -2GJ2A,GLY,50,9.01,,,45.66,,114.82 -2GJ2A,SER,51,8.0,4.61,,59.35,65.02,116.83 -2GJ2A,THR,52,8.3,4.44,,61.9,70.81,116.66 -2GJ2A,PHE,53,9.0,4.43,,58.15,40.84,128.91 -2GJ2A,VAL,54,7.39,4.44,,60.63,,126.05 -2GJ2A,LEU,55,8.7,4.54,,52.49,,126.0 -2GJ2A,ASN,56,9.57,4.41,,56.56,38.23,129.21 -2GJ2A,GLY,57,8.93,,,45.15,,107.63 -2GJ2A,GLY,58,7.32,,,45.63,,106.08 -2GJ2A,ILE,59,8.54,3.56,,63.34,38.1,121.15 -2GJ2A,GLU,60,8.73,3.86,,59.65,28.98,120.9 -2GJ2A,GLU,61,7.23,4.06,,59.19,29.74,119.77 -2GJ2A,LEU,62,7.21,4.19,,57.22,42.32,118.46 -2GJ2A,ARG,63,8.49,3.79,,60.14,29.63,122.33 -2GJ2A,LEU,64,7.71,4.03,,58.04,,120.75 -2GJ2A,LEU,65,8.22,4.03,,57.86,43.71,118.83 -2GJ2A,THR,66,7.94,3.97,,63.16,70.83,129.32 -2GJ2A,GLY,67,7.55,,,45.96,,111.16 -2GJ2A,ASP,68,7.85,5.04,,52.05,41.92,119.31 -2GJ2A,SER,69,8.47,3.98,,60.85,62.91,119.65 -2GJ2A,THR,70,8.18,4.2,,62.08,70.52,110.69 -2GJ2A,LEU,71,6.61,4.42,,56.97,43.34,123.79 -2GJ2A,GLU,72,9.27,4.51,,54.8,33.75, -2GJ2A,ILE,73,7.68,4.86,,60.27,39.83,119.66 -2GJ2A,GLN,74,9.09,4.99,,52.01,31.08,127.27 -2GJ2A,PRO,75,,4.67,,62.39,32.24, -2GJ2A,MET,76,8.32,4.31,,56.02,33.01, -2GJ2A,ILE,77,8.02,4.14,,60.38,38.86,123.09 -2GJ2A,VAL,78,8.33,4.15,,59.69,32.6,127.56 -2GJ2A,PRO,79,,4.42,,63.11,32.32, -2GJ2A,THR,80,8.24,4.64,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,2GJ2A,4,MET,,55.245,32.578,,,,,,,,,,,,,,,,4.64,,,,,,,,,,,,,,,,,,,,,,,,,121.406,,,, +1,2GJ2A,5,ALA,,52.378,19.453,,,,,,,,,,,,,,,8.222,4.321,1.418,,,,,,,,,,,,,,,,,,,,,,,,124.964,,,, +2,2GJ2A,6,THR,,62.464,70.474,,,,,,,,,,22.313,,,,,7.763,4.184,3.897,,,,,,,,,,,,,,,,,,1.335,,,,,,112.565,,,, +3,2GJ2A,7,PHE,,57.018,42.267,,,,,,,,,,,,,,,7.995,4.797,,2.626,3.118,,,,,,,,,,,,,,,,,,,,,,124.282,,,, +4,2GJ2A,8,GLN,,53.372,32.072,,,,,,,,33.0,,,,,,,7.511,5.208,,1.698,1.619,,,,,,,,,,,,,,,,1.913,1.913,,,,,124.876,,,, +5,2GJ2A,9,THR,,60.687,69.448,,,,,,,,,,21.111,,,,,8.523,4.445,3.784,,,,,,,,,,,,,,,,,,1.17,,,,,,115.093,,,, +6,2GJ2A,10,ASP,,52.538,40.924,,,,,,,,,,,,,,,8.023,4.757,,2.509,2.858,,,,,,,,,,,,,,,,,,,,,,125.457,,,, +7,2GJ2A,11,ALA,,50.386,22.396,,,,,,,,,,,,,,,8.239,4.737,1.41,,,,,,,,,,,,,,,,,,,,,,,,126.268,,,, +8,2GJ2A,12,ASP,,55.432,41.192,,,,,,,,,,,,,,,7.682,4.461,,2.441,2.901,,,,,,,,,,,,,,,,,,,,,,119.061,,,, +9,2GJ2A,13,PHE,,55.633,40.847,,,,,,,,,,,,,,,7.765,5.022,,3.126,2.977,7.195,,,,,,6.354,,,,,,,,,,,,,,,115.068,,,, +10,2GJ2A,14,LEU,,52.849,44.089,,25.167,23.454,,,,,26.869,,,,,,,8.932,5.32,,1.244,1.716,0.776,0.718,,,,,,,,,,1.495,,,,,,,,,,117.274,,,, +11,2GJ2A,15,LEU,,53.272,45.31,,24.526,25.194,,,,,26.368,,,,,,,9.129,4.973,,1.086,1.537,0.595,0.402,,,,,,,,,,1.41,,,,,,,,,,121.712,,,, +12,2GJ2A,16,VAL,,59.815,35.367,,,,,,,,,20.942,20.881,,,,,8.494,5.446,1.822,,,,,,,,,,,,,,,0.766,,,0.803,,,,,,121.571,,,, +13,2GJ2A,17,GLY,,45.953,,,,,,,,,,,,,,,,8.566,4.054,,,,,,,,,,,,,,,,,,,,,,,,,114.659,,,, +14,2GJ2A,18,ASP,,55.37,41.618,,,,,,,,,,,,,,,8.351,4.54,,2.53,2.65,,,,,,,,,,,,,,,,,,,,,,114.909,,,, +15,2GJ2A,19,ASP,,52.425,40.612,,,,,,,,,,,,,,,8.01,4.789,,2.379,2.512,,,,,,,,,,,,,,,,,,,,,,119.233,,,, +16,2GJ2A,20,THR,,60.562,70.216,,,,,,,,,,21.138,,,,,7.947,4.44,3.783,,,,,,,,,,,,,,,,,,1.18,,,,,,112.866,,,, +17,2GJ2A,21,SER,,62.099,63.054,,,,,,,,,,,,,,,7.679,3.89,,,,,,,,,,,,,,,,,,,,,,,,,118.028,,,, +18,2GJ2A,22,ARG,,55.469,30.37,43.094,,,,,,,27.625,,,,,,,9.233,4.784,,2.143,1.595,,3.088,,,3.088,,,,,,,,,,,1.51,1.66,,,,,119.613,,,, +19,2GJ2A,23,TYR,,60.134,35.659,,,,,,,,,,,,,,,7.478,3.818,,2.137,2.378,,,,,,,,,,,,,,,,,,,,,,120.479,,,, +20,2GJ2A,24,GLU,,60.684,29.07,,,,,,,,37.166,,,,,,,8.743,3.604,,2.0,1.908,,,,,,,,,,,,,,,,2.08,2.185,,,,,118.314,,,, +21,2GJ2A,25,GLU,,58.883,29.51,,,,,,,,35.89,,,,,,,8.283,3.826,,2.035,1.879,,,,,,,,,,,,,,,,2.166,2.166,,,,,117.561,,,, +22,2GJ2A,26,VAL,,65.899,32.095,,,,,,,,,23.832,23.832,,,,,8.007,3.68,1.903,,,,,,,,,,,,,,,0.926,,,0.904,,,,,,117.213,,,, +23,2GJ2A,27,MET,,56.485,29.503,,,,,,,,32.023,,,,,,,8.461,4.89,,2.139,1.81,,,,,,,,,,,,,,,,2.79,2.255,,,,,118.166,,,, +24,2GJ2A,28,LYS,,57.772,31.333,26.817,,,41.662,,,,26.72,,,,,,,7.682,4.183,,1.79,1.9,,1.649,,,1.613,,,2.881,2.925,,,,,,,1.43,1.43,,,,,114.774,,,, +25,2GJ2A,29,THR,,63.403,69.811,,,,,,,,,,,,,,,7.629,4.124,3.675,,,,,,,,,,,,,,,,,,1.259,,,,,,109.023,,,, +26,2GJ2A,30,PHE,,57.896,39.616,,,,,,,,,,,,,,,7.51,4.67,,3.205,3.369,,,,,,,,,,,,,,,,,,,,,,121.544,,,, +27,2GJ2A,31,ASP,,56.102,40.266,,,,,,,,,,,,,,,8.925,4.425,,2.709,2.856,,,,,,,,,,,,,,,,,,,,,,124.07,,,, +28,2GJ2A,32,THR,,61.465,70.047,,,,,,,,,,,,,,,7.394,4.059,,,,,,,,,,,,,,,,,,,1.633,,,,,,106.046,,,, +29,2GJ2A,33,VAL,,63.292,32.98,,,,,,,,,21.464,22.776,,,,,7.394,3.818,2.335,,,,,,,,,,,,,,,0.563,,,0.884,,,,,,122.532,,,, +30,2GJ2A,34,GLU,,57.148,31.091,,,,,,,,35.568,,,,,,,9.331,4.165,,1.558,1.669,,,,,,,,,,,,,,,,1.98,2.1,,,,,129.961,,,, +31,2GJ2A,35,ALA,,51.38,22.471,,,,,,,,,,,,,,,7.856,4.48,1.223,,,,,,,,,,,,,,,,,,,,,,,,118.764,,,, +32,2GJ2A,36,VAL,,59.777,34.061,,,,,,,,,20.881,21.418,,,,,8.399,5.107,1.89,,,,,,,,,,,,,,,0.809,,,0.883,,,,,,118.318,,,, +33,2GJ2A,37,ARG,,54.292,33.641,43.356,,,,,,,27.001,,,,,,,8.929,4.696,,1.67,1.529,,3.044,,,3.044,,,,,,,,,,,1.385,1.484,,,,,124.364,,,, +34,2GJ2A,38,LYS,,56.536,32.294,28.852,,,41.47,,,,23.761,,,,,,,8.716,3.15,,1.194,1.336,,1.48,,,1.592,,,2.865,2.908,,,,,,,0.887,0.887,,,,,127.989,,,, +35,2GJ2A,39,SER,,58.214,63.452,,,,,,,,,,,,,,,8.492,4.264,,,,,,,,,,,,,,,,,,,,,,,,,120.978,,,, +36,2GJ2A,40,ASP,,55.606,40.805,,,,,,,,,,,,,,,8.623,4.377,,2.479,2.609,,,,,,,,,,,,,,,,,,,,,,124.66,,,, +37,2GJ2A,41,LEU,,55.213,43.493,,,,,,,,,,,,,,,7.98,4.868,,,,,,,,,,,,,,,,,,,,,,,,,117.617,,,, +38,2GJ2A,42,ASP,,53.495,43.182,,,,,,,,,,,,,,,7.013,4.559,,2.324,2.612,,,,,,,,,,,,,,,,,,,,,,118.831,,,, +39,2GJ2A,43,ASP,,55.952,40.638,,,,,,,,,,,,,,,8.481,4.303,,2.686,2.616,,,,,,,,,,,,,,,,,,,,,,124.427,,,, +40,2GJ2A,44,ARG,,56.896,31.041,43.659,,,,,,,28.38,,,,,,,8.525,4.415,,1.676,2.24,,3.187,,,3.187,,,,,,,,,,,1.614,1.614,,,,,118.075,,,, +41,2GJ2A,45,VAL,,61.655,34.266,,,,,,,,,21.366,21.385,,,,,7.235,4.938,2.02,,,,,,,,,,,,,,,0.86,,,0.882,,,,,,114.911,,,, +42,2GJ2A,46,TYR,,56.802,42.159,,,,,,,,,,,,,,,9.556,4.797,,2.99,2.384,6.854,6.862,,,,,6.72,6.726,,,,,,,,,,,,,,127.063,,,, +43,2GJ2A,47,MET,,55.28,34.494,,,,,,,,31.994,,,,,,,9.15,4.546,,1.85,1.771,,,,,,,,,,,,,,,,2.299,2.212,,,,,121.198,,,, +44,2GJ2A,48,VAL,,62.128,31.122,,,,,,,,,22.981,21.841,,,,,8.981,3.89,1.89,,,,,,,,,,,,,,,0.098,,,0.337,,,,,,126.954,,,, +45,2GJ2A,49,CYS,,55.854,28.7,,,,,,,,,,,,,,,8.365,4.55,,2.856,2.927,,,,,,,,,,,,,,,,,,,,,,123.493,,,, +46,2GJ2A,50,LEU,,54.141,42.161,,26.19,25.702,,,,,27.409,,,,,,,8.899,4.639,,1.71,1.485,0.779,0.66,,,,,,,,,,1.666,,,,,,,,,,125.78,,,, +47,2GJ2A,51,LYS,,57.056,32.936,29.511,,,42.31,,,,26.35,,,,,,,8.363,4.055,,1.721,1.551,,1.633,,,1.633,,,2.761,2.891,,,,,,,1.098,1.371,,,,,122.098,,,, +48,2GJ2A,52,GLN,,57.592,28.227,,,,,,,,,,,,,,,8.661,4.048,,,,,,,,,,,,,,,,,,,,,,,,,124.534,,,, +49,2GJ2A,53,GLY,,45.587,,,,,,,,,,,,,,,,9.014,3.925,,,,,,,,,,,,,,,,,,,,,,,,,114.849,,,, +50,2GJ2A,54,SER,,59.279,64.95,,,,,,,,,,,,,,,8.004,4.609,,3.664,3.945,,,,,,,,,,,,,,,,,,,,,,116.856,,,, +51,2GJ2A,55,THR,,61.829,70.736,,,,,,,,,,,,,,,8.304,4.438,3.699,,,,,,,,,,,,,,,,,,0.872,,,,,,116.683,,,, +52,2GJ2A,56,PHE,,58.085,40.77,,,,,,,,,,,,,,,8.997,4.432,,2.979,2.976,6.895,,,,,,6.42,,,,,,,,,,,,6.124,,,128.937,,,, +53,2GJ2A,57,VAL,,60.562,35.172,,,,,,,,,20.837,20.837,,,,,7.389,4.44,1.634,,,,,,,,,,,,,,,0.662,,,0.662,,,,,,126.082,,,, +54,2GJ2A,58,LEU,,52.418,44.037,,25.419,25.702,,,,,26.149,,,,,,,8.701,4.541,,1.324,1.662,0.753,0.674,,,,,,,,,,1.333,,,,,,,,,,126.023,,,, +55,2GJ2A,59,ASN,,56.487,38.16,,,,,,,,,,,,,,,9.566,4.407,,2.759,2.671,,,,,,,,,,,,,,,,,,,,,,129.241,,,, +56,2GJ2A,60,GLY,,45.079,,,,,,,,,,,,,,,,8.929,3.9755,,,,,,,,,,,,,,,,,,,,,,,,,107.661,,,, +57,2GJ2A,61,GLY,,45.558,,,,,,,,,,,,,,,,7.32,3.8564999999999996,,,,,,,,,,,,,,,,,,,,,,,,,106.106,,,, +58,2GJ2A,62,ILE,,63.269,38.026,,14.133,,,,,,,29.375,17.319,,,,,8.539,3.56,1.6,,,0.651,,,,,,,,,,,,,1.062,1.112,0.774,,,,,,121.174,,,, +59,2GJ2A,63,GLU,,59.579,28.909,,,,,,,,36.377,,,,,,,8.73,3.857,,1.987,1.987,,,,,,,,,,,,,,,,2.289,2.289,,,,,120.923,,,, +60,2GJ2A,64,GLU,,59.121,29.675,,,,,,,,36.598,,,,,,,7.234,4.057,,1.809,1.809,,,,,,,,,,,,,,,,2.116,2.116,,,,,119.795,,,, +61,2GJ2A,65,LEU,,57.148,42.25,,24.505,25.229,,,,,26.888,,,,,,,7.211,4.192,,1.586,1.486,0.872,0.723,,,,,,,,,,1.63,,,,,,,,,,118.492,,,, +62,2GJ2A,66,ARG,,60.072,29.565,43.551,,,,,,,29.113,,,,,,,8.494,3.788,,2.036,2.036,,2.812,,,3.044,,,,,,,,,,,1.642,1.642,,,,,122.359,,,, +63,2GJ2A,67,LEU,,57.968,41.52,,24.603,24.672,,,,,26.888,,,,,,,7.711,4.034,,1.636,1.795,0.842,0.817,,,,,,,,,,1.631,,,,,,,,,,120.778,,,, +64,2GJ2A,68,LEU,,57.795,43.638,,25.283,25.283,,,,,27.345,,,,,,,8.225,4.034,,1.494,1.85,0.949,0.949,,,,,,,,,,1.418,,,,,,,,,,118.861,,,, +65,2GJ2A,69,THR,,63.094,70.761,,,,,,,,,,,,,,,7.943,3.969,3.79,,,,,,,,,,,,,,,,,,1.033,,,,,,129.349,,,, +66,2GJ2A,70,GLY,,45.89,,,,,,,,,,,,,,,,7.547,3.92,,,,,,,,,,,,,,,,,,,,,,,,,111.191,,,, +67,2GJ2A,71,ASP,,51.984,41.851,,,,,,,,,,,,,,,7.849,5.044,,3.245,2.835,,,,,,,,,,,,,,,,,,,,,,119.342,,,, +68,2GJ2A,72,SER,,60.777,62.837,,,,,,,,,,,,,,,8.474,3.981,,3.873,3.873,,,,,,,,,,,,,,,,,,,,,,119.674,,,, +69,2GJ2A,73,THR,,62.015,70.45,,,,,,,,,,,,,,,8.178,4.197,3.895,,,,,,,,,,,,,,,,,,,,,,,,110.718,,,, +70,2GJ2A,74,LEU,,56.896,43.266,,27.357,26.243,,,,,26.749,,,,,,,6.605,4.415,,1.405,1.754,0.451,0.418,,,,,,,,,,1.275,,,,,,,,,,123.813,,,, +71,2GJ2A,75,GLU,,54.727,33.678,,,,,,,,35.7,,,,,,,9.266,4.515,,1.926,1.73,,,,,,,,,,,,,,,,2.27,2.211,,,,,125.301,,,, +72,2GJ2A,76,ILE,,60.199,39.759,,12.714,,,,,,,27.755,17.154,,,,,7.677,4.863,0.958,,,-0.293,,,,,,,,,,,,,0.496,1.081,0.244,,,,,,119.683,,,, +73,2GJ2A,77,GLN,,51.941,31.014,,,,,,,,32.798,,,,,,,9.086,4.992,,,,,,,,,,,,,,,,,,,2.249,2.172,,,,,127.3,,,, +74,2GJ2A,78,PRO,,62.325,32.174,50.494,,,,,,,27.239,,,,,,,,4.675,,2.306,,,3.727,,,,,,,,,,,,,,2.0,,,,,,,,,, +75,2GJ2A,79,MET,,55.955,32.943,,,,,,,,32.202,,,,,,,8.324,4.308,,1.769,1.955,,,,,,,,,,,,,,,,2.377,2.397,,,,,119.069,,,, +76,2GJ2A,80,ILE,,60.315,38.79,,17.319,,,,,,,,,,,,,8.016,4.143,1.727,,,0.766,,,,,,,,,,,,,1.385,1.385,1.09,,,,,,123.121,,,, +77,2GJ2A,81,VAL,,59.617,32.531,,,,,,,,,,,,,,,8.326,4.147,2.014,,,,,,,,,,,,,,,0.767,,,0.867,,,,,,127.59,,,, +78,2GJ2A,82,PRO,,63.039,32.246,51.136,,,,,,,27.35,,,,,,,,4.42,,2.245,,,3.846,,,,,,,,,,,,,,1.983,,,,,,,,,, +79,2GJ2A,83,THR,,61.616,69.901,,,,,,,,,,,,,,,8.239,4.64,4.424,,,,,,,,,,,,,,,,,,1.167,,,,,,115.125,,,, +80,2GJ2A,84,THR,,61.674,70.7,,,,,,,,,,,,,,,8.168,4.448,,,,,,,,,,,,,,,,,,,,,,,,,116.528,,,, +81,2GJ2A,85,GLU,,57.963,30.977,,,,,,,,33.678,,,,,,,7.98,4.034,,,,,,,,,,,,,,,,,,,2.323,2.389,,,,,128.187,,,, diff --git a/train_model/test_targets/2GM5D.csv b/train_model/test_targets/2GM5D.csv index 49a1587..9447ac1 100644 --- a/train_model/test_targets/2GM5D.csv +++ b/train_model/test_targets/2GM5D.csv @@ -1,115 +1,103 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2GM5D,ALA,2,7.71,4.31,178.35,54.81,18.21,119.59 -2GM5D,LEU,3,,,,,, -2GM5D,PHE,4,9.48,5.14,175.95,56.51,44.11,122.89 -2GM5D,GLY,5,9.27,,175.05,45.21,,105.79 -2GM5D,TYR,6,8.64,5.99,171.05,55.61,41.81,123.09 -2GM5D,ALA,7,8.0,4.54,173.15,50.41,23.01,127.79 -2GM5D,ARG,8,7.98,5.28,179.45,54.21,33.01,118.69 -2GM5D,VAL,9,8.48,4.62,176.05,60.61,34.41,118.79 -2GM5D,GLN,13,8.58,4.29,175.35,57.31,28.81,122.89 -2GM5D,GLN,14,8.17,4.46,177.05,57.01,29.31,118.19 -2GM5D,SER,15,8.13,4.55,176.75,58.91,63.81,113.79 -2GM5D,LEU,16,8.38,4.12,176.65,57.91,41.91,124.79 -2GM5D,ASP,17,8.38,4.38,178.15,57.11,40.61,117.79 -2GM5D,ILE,18,7.96,3.88,179.05,64.51,38.01,118.49 -2GM5D,GLN,19,7.79,4.06,179.25,59.61,30.61,118.79 -2GM5D,VAL,20,8.52,3.55,177.75,67.31,31.61,117.69 -2GM5D,ARG,21,8.19,4.02,177.95,59.71,30.31,118.49 -2GM5D,ALA,22,7.71,4.31,178.35,54.81,18.21,119.59 -2GM5D,LEU,23,8.09,4.03,180.85,57.71,41.71,118.69 -2GM5D,LYS,24,8.42,4.55,178.95,59.51,32.41,120.19 -2GM5D,ASP,25,8.75,4.5,169.65,56.81,40.01,121.39 -2GM5D,ALA,26,7.58,4.45,177.75,52.21,19.21,120.19 -2GM5D,GLY,27,7.73,,176.95,44.61,,103.19 -2GM5D,VAL,28,7.93,3.75,174.65,63.01,31.11,121.69 -2GM5D,LYS,29,8.71,4.26,176.45,56.31,33.01,127.79 -2GM5D,ALA,30,8.7,3.87,178.85,55.81,18.61,122.89 -2GM5D,ASN,31,8.27,4.66,179.25,53.61,36.71,110.49 -2GM5D,ARG,32,8.17,4.67,175.85,55.61,30.61,118.69 -2GM5D,ILE,33,6.81,4.6,173.55,61.11,39.01,118.09 -2GM5D,PHE,34,8.91,4.95,174.95,56.81,42.11,128.29 -2GM5D,THR,35,8.65,5.77,174.45,59.01,72.41,109.49 -2GM5D,ASP,36,8.13,5.28,173.95,54.41,45.31,117.59 -2GM5D,LYS,37,8.53,4.77,175.45,55.31,33.81,119.19 -2GM5D,ASP,44,8.25,4.77,174.55,54.51,41.31,122.19 -2GM5D,ARG,45,8.4,4.76,175.95,55.31,30.31,119.99 -2GM5D,LYS,46,8.07,4.38,175.65,58.41,32.91,121.79 -2GM5D,GLY,47,10.54,,179.25,47.11,,113.09 -2GM5D,LEU,48,8.62,3.9,176.35,57.31,41.31,123.59 -2GM5D,ASP,49,8.28,4.44,178.65,57.51,39.91,116.79 -2GM5D,LEU,50,7.73,4.19,179.35,57.61,41.81,120.69 -2GM5D,LEU,51,7.87,3.14,179.15,57.91,41.11,121.09 -2GM5D,ARG,52,8.48,3.89,178.95,59.71,30.81,115.09 -2GM5D,LYS,54,7.84,4.31,173.55,57.51,33.71,125.29 -2GM5D,VAL,55,,,,,, -2GM5D,LYS,56,,,,,, -2GM5D,GLU,57,,,,,, -2GM5D,GLY,58,8.75,,177.75,44.91,,114.59 -2GM5D,ASP,59,8.38,5.22,174.95,55.61,41.91,119.59 -2GM5D,VAL,60,8.24,4.93,174.65,60.71,35.91,118.59 -2GM5D,ILE,61,8.82,4.34,174.25,59.61,40.01,124.79 -2GM5D,LEU,62,9.2,5.35,174.25,53.61,43.61,126.99 -2GM5D,VAL,63,8.31,4.88,175.75,59.71,35.81,116.89 -2GM5D,LYS,64,9.75,,175.45,55.21,,126.39 -2GM5D,LYS,65,,,,56.71,34.21, -2GM5D,LEU,66,8.65,4.53,176.35,56.11,42.41,124.69 -2GM5D,ASP,67,,,,,, -2GM5D,HIS,68,,,,,, -2GM5D,LEU,69,,,,,, -2GM5D,GLY,70,,,,,, -2GM5D,ARG,71,,,,,, -2GM5D,ASP,72,,,,54.31,41.21, -2GM5D,THR,73,8.09,4.32,,63.51,69.41,113.79 -2GM5D,ALA,74,8.52,4.27,175.65,54.91,18.31,124.09 -2GM5D,ASP,75,8.5,4.58,180.05,56.31,40.91,117.19 -2GM5D,ILE,77,8.27,3.87,177.95,64.71,37.51,118.89 -2GM5D,GLN,78,7.9,4.18,178.75,58.61,28.01,117.99 -2GM5D,LEU,79,7.99,4.2,178.55,58.21,42.11,120.59 -2GM5D,ILE,80,8.54,3.82,179.05,65.81,38.31,118.39 -2GM5D,LYS,81,7.97,4.25,173.85,59.51,32.41,118.89 -2GM5D,GLU,82,8.3,4.06,179.75,59.01,29.31,120.09 -2GM5D,PHE,83,8.39,4.42,179.85,62.31,37.31,116.69 -2GM5D,ASP,84,8.83,4.63,179.15,57.71,41.81,122.59 -2GM5D,ALA,85,7.69,4.37,180.15,54.21,18.21,119.89 -2GM5D,GLN,86,7.6,4.64,178.75,54.71,30.21,114.49 -2GM5D,GLY,87,8.14,,176.05,46.61,,106.89 -2GM5D,VAL,88,8.19,4.59,175.45,61.11,33.61,124.09 -2GM5D,SER,89,7.94,4.76,175.05,57.61,64.91,121.39 -2GM5D,ILE,90,8.24,5.14,172.35,58.81,38.41,123.49 -2GM5D,ARG,91,8.94,4.69,175.75,53.71,33.61,127.19 -2GM5D,PHE,92,8.61,5.72,173.95,56.41,40.01,119.89 -2GM5D,ILE,93,8.74,4.27,177.95,62.01,39.41,120.69 -2GM5D,ASP,94,8.78,4.85,176.45,54.41,41.61,121.79 -2GM5D,ASP,95,8.31,4.76,176.05,54.71,41.21,119.69 -2GM5D,GLY,96,8.46,,177.15,45.51,,108.29 -2GM5D,ILE,97,8.06,4.4,174.45,60.81,39.01,119.19 -2GM5D,SER,98,8.58,4.76,176.55,57.91,63.91,119.39 -2GM5D,THR,99,8.41,4.54,175.25,61.61,69.51,115.19 -2GM5D,ASP,100,,,,,, -2GM5D,SER,101,,,,,, -2GM5D,TYR,102,8.64,5.99,171.05,55.61,41.81,123.09 -2GM5D,ILE,103,,,,,, -2GM5D,GLY,104,,,,,, -2GM5D,LYS,105,7.84,4.31,173.55,57.51,33.71,125.29 -2GM5D,VAL,107,,,,,, -2GM5D,VAL,108,,,,,, -2GM5D,THR,109,,,,,, -2GM5D,ILE,110,,,,,, -2GM5D,LEU,111,,,,,, -2GM5D,SER,112,,,,,, 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+71,2GM5D,75,ASP,179.9,56.6,41.2,,,,,,,,,,,,,,,8.5,4.58,,2.85,2.93,,,,,,,,,,,,,,,,,,,,,,118.0,,,, +72,2GM5D,76,MET,178.3,57.6,32.6,,,,,,,,32.7,,,,,,,8.12,4.61,,2.31,2.42,,,,,,,,,,,,,,,,2.77,2.86,,,,,120.0,,,, +73,2GM5D,77,ILE,177.8,65.0,37.8,,13.2,,,,,,,29.8,17.8,,,,,8.27,3.87,2.12,,,0.99,,,,,,,,,,,,,1.43,1.83,1.08,,,,,,119.7,,,, +74,2GM5D,78,GLN,178.6,58.9,28.3,,,,,,,,33.7,,,,,,,7.9,4.18,,2.3,2.3,,,,,,,,,,7.64,7.0,,,,,2.58,2.58,,,,,118.8,,,,112.5 +75,2GM5D,79,LEU,178.4,58.5,42.4,,25.0,25.8,,,,,27.0,,,,,,,7.99,4.2,,1.76,2.09,0.94,1.01,,,,,,,,,,1.93,,,,,,,,,,121.4,,,, +76,2GM5D,80,ILE,178.9,66.1,38.6,,14.2,,,,,,,30.3,17.5,,,,,8.54,3.82,2.11,,,1.11,,,,,,,,,,,,,1.19,2.1,1.13,,,,,,119.2,,,, +77,2GM5D,81,LYS,173.7,59.8,32.7,25.7,,,42.5,,,,29.6,,,,,,,7.97,4.25,,2.08,2.08,,1.6,,,1.8,,,3.11,3.11,,,,,,,1.82,1.82,,,,,119.7,,,, +78,2GM5D,82,GLU,179.6,59.3,29.6,,,,,,,,36.0,,,,,,,8.3,4.06,,1.94,2.14,,,,,,,,,,,,,,,,1.88,2.31,,,,,120.9,,,, +79,2GM5D,83,PHE,179.7,62.6,37.6,,,,,,,,,,,,,,,8.39,4.42,,3.24,2.93,7.22,7.22,,,,,6.95,6.95,,,,,,,,,,,6.79,,,117.5,,,, +80,2GM5D,84,ASP,179.0,58.0,42.1,,,,,,,,,,,,,,,8.83,4.63,,3.14,2.86,,,,,,,,,,,,,,,,,,,,,,123.4,,,, +81,2GM5D,85,ALA,180.0,54.5,18.5,,,,,,,,,,,,,,,7.69,4.37,1.66,,,,,,,,,,,,,,,,,,,,,,,,120.7,,,, +82,2GM5D,86,GLN,178.6,55.0,30.5,,,,,,,,34.5,,,,,,,7.6,4.64,,2.24,2.45,,,,,,,,,,7.27,6.7,,,,,2.47,2.56,,,,,115.3,,,,110.5 +83,2GM5D,87,GLY,175.9,46.9,,,,,,,,,,,,,,,,8.14,4.1,,,,,,,,,,,,,,,,,,,,,,,,,107.7,,,, +84,2GM5D,88,VAL,175.3,61.4,33.9,,,,,,,,,20.7,21.3,,,,,8.19,4.59,2.04,,,,,,,,,,,,,,,0.64,,,0.87,,,,,,124.9,,,, +85,2GM5D,89,SER,174.9,57.9,65.2,,,,,,,,,,,,,,,7.94,4.76,,3.9,3.9,,,,,,,,,,,,,,,,,,,,,,122.2,,,, +86,2GM5D,90,ILE,172.2,59.1,38.7,,13.2,,,,,,,28.7,18.0,,,,,8.24,5.14,1.75,,,0.65,,,,,,,,,,,,,1.15,1.44,0.52,,,,,,124.3,,,, +87,2GM5D,91,ARG,175.6,54.0,33.9,44.0,,,,,,,27.4,,,,,,,8.94,4.69,,1.58,1.84,,3.18,,,3.29,7.32,,,,,,,,,,1.56,1.62,,,,,128.0,,85.1,, +88,2GM5D,92,PHE,173.8,56.7,40.3,,,,,,,,,,,,,,,8.61,5.72,,3.07,3.18,7.36,7.36,,,,,7.28,7.28,,,,,,,,,,,,,,120.7,,,, +89,2GM5D,93,ILE,177.8,62.3,39.7,,14.8,,,,,,,27.6,18.4,,,,,8.74,4.27,2.12,,,0.91,,,,,,,,,,,,,1.15,1.65,1.09,,,,,,121.5,,,, +90,2GM5D,94,ASP,176.3,54.7,41.9,,,,,,,,,,,,,,,8.78,4.85,,2.98,2.76,,,,,,,,,,,,,,,,,,,,,,122.6,,,, +91,2GM5D,95,ASP,175.9,55.0,41.5,,,,,,,,,,,,,,,8.31,4.76,,2.89,2.89,,,,,,,,,,,,,,,,,,,,,,120.5,,,, +92,2GM5D,96,GLY,177.0,45.8,,,,,,,,,,,,,,,,8.46,4.08,,,,,,,,,,,,,,,,,,,,,,,,,109.1,,,, +93,2GM5D,97,ILE,174.3,61.1,39.3,,13.5,,,,,,,27.6,18.1,,,,,8.06,4.4,2.04,,,0.98,,,,,,,,,,,,,1.3,1.59,1.04,,,,,,120.0,,,, +94,2GM5D,98,SER,176.4,58.2,64.2,,,,,,,,,,,,,,,8.58,4.76,,4.05,4.05,,,,,,,,,,,,,,,,,,,,,,120.2,,,, +95,2GM5D,99,THR,175.1,61.9,69.8,,,,,,,,,,22.0,,,,,8.41,4.54,4.46,,,,,,,,,,,,,,,,,,1.34,,,,,,116.0,,,, +96,2GM5D,100,ASP,174.6,54.8,41.6,,,,,,,,,,,,,,,8.41,4.74,,2.85,2.85,,,,,,,,,,,,,,,,,,,,,,122.5,,,, +97,2GM5D,101,GLY,176.9,45.7,,,,,,,,,,,,,,,,8.39,4.08,,,,,,,,,,,,,,,,,,,,,,,,,109.4,,,, +98,2GM5D,102,GLU,174.5,56.8,30.5,,,,,,,,36.5,,,,,,,8.34,4.45,,2.09,2.23,,,,,,,,,,,,,,,,2.38,2.38,,,,,120.7,,,, +99,2GM5D,103,MET,176.9,56.0,33.1,,,,,,,,32.4,,,,,,,8.48,4.62,,2.19,2.27,,,,,,,,,,,,,,,,2.7,2.79,,,,,121.1,,,, +100,2GM5D,104,GLY,176.9,45.7,,,,,,,,,,,,,,,,8.5,4.09,,,,,,,,,,,,,,,,,,,,,,,,,110.7,,,, +101,2GM5D,105,LYS,173.4,57.8,34.0,29.4,,,42.5,,,,25.2,,,,,,,7.84,4.31,,1.84,2.02,,1.81,,,1.81,,,3.13,3.13,,,,,,,1.5,1.5,,,,,126.1,,,, diff --git a/train_model/test_targets/2GOOB.csv b/train_model/test_targets/2GOOB.csv index ba119e8..fa15d4e 100644 --- a/train_model/test_targets/2GOOB.csv +++ b/train_model/test_targets/2GOOB.csv @@ -1,86 +1,101 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2GOOB,PRO,34,,4.13,,63.33,31.64, -2GOOB,PHE,35,7.61,4.58,173.74,57.36,40.52,117.49 -2GOOB,LEU,36,8.31,4.42,173.68,54.44,43.9,124.97 -2GOOB,LYS,37,8.13,5.11,175.1,54.4,34.68,123.37 -2GOOB,CYS,38,9.24,4.89,174.38,51.62,41.03,121.4 -2GOOB,TYR,39,8.83,4.78,174.89,58.17,40.57,122.21 -2GOOB,CYS,40,7.69,4.42,,53.52,48.59, -2GOOB,SER,41,7.85,4.16,,58.12,,116.84 -2GOOB,GLY,42,,,,,, -2GOOB,HIS,43,,4.88,,54.44,29.16, -2GOOB,CYS,44,8.56,,,,, -2GOOB,PRO,45,,4.66,,62.17,32.81, -2GOOB,ASP,46,8.8,4.25,176.06,56.86,40.39, -2GOOB,ASP,47,8.05,4.51,176.13,52.51,39.65,114.49 -2GOOB,ALA,48,7.35,4.28,177.12,53.1,,122.48 -2GOOB,ILE,49,7.96,4.24,175.93,59.9,39.95,119.37 -2GOOB,ASN,50,9.28,4.29,,54.33,37.29,125.29 -2GOOB,ASN,51,8.85,4.07,173.29,55.75,37.1, -2GOOB,THR,52,7.19,5.37,172.54,59.56,73.61,105.64 -2GOOB,CYS,53,8.96,5.0,171.41,52.23,48.32,115.89 -2GOOB,ILE,54,8.53,5.21,176.03,58.87,,119.99 -2GOOB,THR,55,9.2,4.8,171.0,59.73,70.16,120.57 -2GOOB,ASN,56,8.0,4.92,175.51,52.29,38.59,120.7 -2GOOB,GLY,57,8.51,,171.65,45.47,,111.2 -2GOOB,HIS,58,8.56,4.71,173.83,55.81,34.32,120.69 -2GOOB,CYS,59,8.71,5.7,176.1,52.01,36.62,117.11 -2GOOB,PHE,60,8.7,6.11,174.83,56.3,44.5,115.89 -2GOOB,ALA,61,9.2,5.0,174.24,51.99,23.62,124.99 -2GOOB,ILE,62,9.47,5.35,173.48,58.93,43.33,120.45 -2GOOB,ILE,63,8.5,5.24,,58.8,41.34, -2GOOB,GLU,64,8.45,5.01,174.04,54.5,33.99,124.39 -2GOOB,GLU,65,8.3,5.04,175.55,54.43,33.14,123.78 -2GOOB,ASP,66,8.47,4.75,177.57,52.56,41.66,124.69 -2GOOB,ASP,67,8.38,4.31,176.84,56.02,40.18,116.04 -2GOOB,GLN,68,8.2,4.38,176.37,55.26,29.45,117.01 -2GOOB,GLY,69,8.0,,174.28,45.4,,107.95 -2GOOB,GLU,70,8.41,4.45,176.6,55.69,29.97,122.12 -2GOOB,THR,71,8.62,5.21,174.79,61.27,70.67,117.15 -2GOOB,THR,72,8.76,4.5,172.23,60.94,71.99,117.66 -2GOOB,LEU,73,8.4,5.25,175.78,53.97,44.53,125.84 -2GOOB,ALA,74,,4.76,175.37,51.11,23.02, -2GOOB,SER,75,8.7,4.5,174.22,57.41,65.37,111.22 -2GOOB,GLY,76,6.44,,170.52,47.09,,105.3 -2GOOB,CYS,77,8.74,4.95,173.3,59.7,45.77,118.78 -2GOOB,MET,78,9.24,4.76,174.62,54.3,35.48,122.16 -2GOOB,LYS,79,8.43,4.16,175.67,56.79,33.39,124.85 -2GOOB,TYR,80,8.4,4.2,176.0,59.58,38.67,121.24 -2GOOB,GLU,81,8.49,4.17,175.87,56.11,30.53,123.61 -2GOOB,GLY,82,7.2,,,45.35,,108.22 -2GOOB,SER,83,8.14,4.28,174.53,58.94,63.63,114.47 -2GOOB,ASP,84,8.34,4.43,175.73,54.62,40.51,121.05 -2GOOB,PHE,85,7.73,4.26,,58.19,39.51, -2GOOB,GLN,86,7.79,4.07,175.18,55.67,30.27,120.1 -2GOOB,CYS,87,8.1,4.14,173.54,56.48,40.45,118.61 -2GOOB,LYS,88,7.61,4.28,,55.88,33.88, -2GOOB,ASP,89,8.18,4.5,,53.87,41.76, -2GOOB,SER,90,8.19,4.64,172.87,56.27,63.44,116.53 -2GOOB,PRO,91,,4.35,,63.47,32.08, -2GOOB,LYS,92,8.24,4.21,175.96,56.08,32.9,120.0 -2GOOB,ALA,93,8.04,4.21,177.21,52.69,,123.87 -2GOOB,GLN,94,8.32,4.19,,56.42,28.77, -2GOOB,LEU,95,7.73,4.36,176.9,54.64,42.79,120.29 -2GOOB,ARG,96,8.6,4.23,174.33,56.24,30.33,121.49 -2GOOB,ARG,97,7.8,5.17,174.75,54.93,33.71,119.95 -2GOOB,THR,98,8.61,4.6,171.88,61.7,,118.37 -2GOOB,ILE,99,8.52,5.08,173.56,59.04,41.81,125.05 -2GOOB,GLU,100,8.86,4.67,174.83,55.51,34.08,125.5 -2GOOB,CYS,101,8.83,5.79,172.99,54.68,44.99,119.08 -2GOOB,CYS,102,9.13,5.0,,,, -2GOOB,ARG,103,9.24,4.8,,,, -2GOOB,THR,104,7.44,4.6,,,, -2GOOB,ASN,105,8.59,4.79,,,, -2GOOB,LEU,106,9.98,3.68,,,, -2GOOB,CYS,107,8.25,4.32,,,, -2GOOB,ASN,108,8.59,4.43,,,, -2GOOB,GLN,109,7.49,3.38,,,, -2GOOB,TYR,110,7.83,4.59,,,, -2GOOB,LEU,111,6.61,4.17,,,, -2GOOB,GLN,112,8.78,4.57,,,, -2GOOB,PRO,113,,4.4,,,, -2GOOB,THR,114,8.18,4.4,,,, -2GOOB,LEU,115,8.58,4.3,,,, -2GOOB,PRO,116,,4.63,,,, -2GOOB,PRO,117,,4.35,,,, -2GOOB,VAL,118,8.19,3.9,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,2GOOB,2,PRO,,64.38,32.3,49.9,,,,,,,27.38,,,,,,,,4.31,,1.83,2.21,,3.47,,,3.59,,,,,,,,,,,1.95,1.95,,,,,,,,, +1,2GOOB,3,GLU,173.73,57.56,29.4,,,,,,,,36.36,,,,,,,9.01,4.17,,2.0,1.86,,,,,,,,,,,,,,,,2.2,2.2,,,,,118.79,,,, +2,2GOOB,4,ASP,173.6,54.94,41.65,,,,,,,,,,,,,,,7.94,4.56,,2.62,2.62,,,,,,,,,,,,,,,,,,,,,,119.92,,,, +3,2GOOB,5,THR,171.63,62.41,70.04,,,,,,,,,,21.87,,,,,7.81,4.16,4.09,,,,,,,,,,,,,,,,,,1.1,,,,,,113.57,,,, +4,2GOOB,6,LEU,172.44,53.43,41.9,,25.4,23.46,,,,,27.15,,,,,,,8.1,4.49,,1.49,1.41,0.76,0.76,,,,,,,,,,1.55,,,,,,,,,,125.79,,,, +5,2GOOB,7,PRO,,63.66,31.97,50.55,,,,,,,27.62,,,,,,,,4.13,,1.7,1.99,,3.53,,,3.72,,,,,,,,,,,1.9,1.9,,,,,,,,, +6,2GOOB,8,PHE,171.11,57.69,40.85,,,,,,,,,,,,,,,7.61,4.58,,2.93,2.89,7.13,7.13,,,,,,,,,,,,,,,,,,,,117.67,,,, +7,2GOOB,9,LEU,171.05,54.77,44.23,,23.74,26.81,,,,,26.73,,,,,,,8.31,4.42,,0.9,1.35,0.56,0.59,,,,,,,,,,1.2,,,,,,,,,,125.15,,,, +8,2GOOB,10,LYS,172.47,54.73,35.01,29.77,,,42.13,,,,25.61,,,,,,,8.13,5.11,,1.5,1.5,,1.53,,,1.53,,,2.8,2.8,,,,,,,1.29,1.19,,,,,123.55,,,, +9,2GOOB,11,CYS,171.75,51.95,41.36,,,,,,,,,,,,,,,9.24,4.89,,2.94,2.88,,,,,,,,,,,,,,,,,,,,,,121.58,,,, +10,2GOOB,12,TYR,172.26,58.5,40.9,,,,,,,,,,,,,,,8.83,4.78,,2.52,2.32,6.87,6.87,,,,,6.66,6.66,,,,,,,,,,,,,,122.39,,,, +11,2GOOB,13,CYS,,53.85,48.92,,,,,,,,,,,,,,,7.69,4.42,,2.72,2.72,,,,,,,,,,,,,,,,,,,,,,,,,, +12,2GOOB,14,SER,,58.45,63.84,,,,,,,,,,,,,,,7.85,4.16,,3.68,3.68,,,,,,,,,,,,,,,,,,,,,,117.02,,,, +13,2GOOB,16,HIS,,54.77,29.49,,,,,,,,,,,,,,,,4.88,,3.45,2.8,,,,,,,,,,,,,,,,,,,,,,,,,, +14,2GOOB,17,CYS,,,,,,,,,,,,,,,,,,8.56,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +15,2GOOB,18,PRO,,62.5,33.14,50.23,,,,,,,27.65,,,,,,,,4.66,,2.22,2.41,,,,,,,,,,,,,,,,1.97,2.25,,,,,,,,, +16,2GOOB,19,ASP,173.43,57.19,40.72,,,,,,,,,,,,,,,8.8,4.25,,2.67,2.62,,,,,,,,,,,,,,,,,,,,,,120.17,,,, +17,2GOOB,20,ASP,173.5,52.84,39.98,,,,,,,,,,,,,,,8.05,4.51,,2.9,2.48,,,,,,,,,,,,,,,,,,,,,,114.67,,,, +18,2GOOB,21,ALA,174.49,53.43,20.87,,,,,,,,,,,,,,,7.35,4.28,1.26,,,,,,,,,,,,,,,,,,,,,,,,122.66,,,, +19,2GOOB,22,ILE,173.3,60.23,40.28,,12.88,,,,,,,27.2,17.36,,,,,7.96,4.24,1.62,,,0.74,,,,,,,,,,,,,,0.97,0.77,,,,,,119.55,,,, +20,2GOOB,23,ASN,,54.66,37.62,,,,,,,,,,,,,,,9.28,4.29,,2.91,2.71,,,6.82,7.53,,,,,,,,,,,,,,,,,,125.47,112.5,,, +21,2GOOB,24,ASN,170.66,56.08,37.43,,,,,,,,,,,,,,,8.85,4.07,,3.06,2.79,,,7.61,8.55,,,,,,,,,,,,,,,,,,,116.8,,, +22,2GOOB,25,THR,169.91,59.89,73.94,,,,,,,,,,22.12,,,,,7.19,5.37,3.89,,,,,,,,,,,,,,,,,,1.02,,,,,,105.82,,,, +23,2GOOB,26,CYS,168.78,52.56,48.65,,,,,,,,,,,,,,,8.96,5.0,,3.59,2.57,,,,,,,,,,,,,,,,,,,,,,116.07,,,, +24,2GOOB,27,ILE,173.4,59.2,40.22,,13.05,,,,,,,27.4,17.94,,,,,8.53,5.21,1.52,,,0.63,,,,,,,,,,,,,1.33,0.94,0.67,,,,,,120.17,,,, +25,2GOOB,28,THR,168.37,60.06,70.49,,,,,,,,,,19.62,,,,,9.2,4.8,3.73,,,,,,,,,,,,,,,,,,0.83,,,,,,120.75,,,, +26,2GOOB,29,ASN,172.88,52.62,38.92,,,,,,,,,,,,,,,8.0,4.92,,2.37,2.9,,,6.93,7.44,,,,,,,,,,,,,,,,,,120.88,110.61,,, +27,2GOOB,30,GLY,169.02,45.8,,,,,,,,,,,,,,,,8.51,4.05,,,,,,,,,,,,,,,,,,,,,,,,,111.38,,,, +28,2GOOB,31,HIS,171.2,56.14,34.65,,,,,,,,,,,,,,,8.56,4.71,,2.79,3.25,,,,,,,,,,,,,,,,,,,,,,120.87,,,, +29,2GOOB,32,CYS,173.47,52.34,36.95,,,,,,,,,,,,,,,8.71,5.7,,2.96,3.06,,,,,,,,,,,,,,,,,,,,,,117.29,,,, +30,2GOOB,33,PHE,172.2,56.63,44.83,,,,,,,,,,,,,,,8.7,6.11,,2.99,2.89,6.69,6.69,,,,,6.93,6.93,,,,,,,,,,,6.8,,,116.07,,,, +31,2GOOB,34,ALA,171.61,52.32,23.95,,,,,,,,,,,,,,,9.2,5.0,1.31,,,,,,,,,,,,,,,,,,,,,,,,125.17,,,, +32,2GOOB,35,ILE,170.85,59.26,43.66,,14.67,,,,,,,28.92,17.22,,,,,9.47,5.35,1.61,,,0.62,,,,,,,,,,,,,1.53,0.83,0.89,,,,,,120.63,,,, +33,2GOOB,36,ILE,170.51,59.13,41.67,,14.38,,,,,,,29.18,17.0,,,,,8.5,5.24,1.5,,,0.8,,,,,,,,,,,,,0.81,1.46,0.73,,,,,,125.83,,,, +34,2GOOB,37,GLU,171.41,54.83,34.32,,,,,,,,36.76,,,,,,,8.45,5.01,,1.84,1.88,,,,,,,,,,,,,,,,2.05,2.02,,,,,124.57,,,, +35,2GOOB,38,GLU,172.92,54.76,33.47,,,,,,,,36.52,,,,,,,8.3,5.04,,1.76,1.97,,,,,,,,,,,,,,,,1.91,2.42,,,,,123.96,,,, +36,2GOOB,39,ASP,174.94,52.89,41.99,,,,,,,,,,,,,,,8.47,4.75,,3.21,2.64,,,,,,,,,,,,,,,,,,,,,,124.87,,,, +37,2GOOB,40,ASP,174.21,56.35,40.51,,,,,,,,,,,,,,,8.38,4.31,,2.64,2.64,,,,,,,,,,,,,,,,,,,,,,116.22,,,, +38,2GOOB,41,GLN,173.74,55.59,29.78,,,,,,,,34.7,,,,,,,8.2,4.38,,2.06,2.28,,,,,,,,,,6.7,7.51,,,,,2.28,2.28,,,,,117.19,,,,112.7 +39,2GOOB,42,GLY,171.65,45.73,,,,,,,,,,,,,,,,8.0,3.885,,,,,,,,,,,,,,,,,,,,,,,,,108.13,,,, +40,2GOOB,43,GLU,173.97,56.02,30.3,,,,,,,,36.43,,,,,,,8.41,4.45,,2.03,1.99,,,,,,,,,,,,,,,,2.22,2.07,,,,,122.3,,,, +41,2GOOB,44,THR,172.16,61.6,71.0,,,,,,,,,,22.35,,,,,8.62,5.21,3.91,,,,,,,,,,,,,,,,,,1.04,,,,,,117.33,,,, +42,2GOOB,45,THR,169.6,61.27,72.32,,,,,,,,,,21.83,,,,,8.76,4.5,3.96,,,,,,,,,,,,,,,,,,1.09,,,,,,117.84,,,, +43,2GOOB,46,LEU,173.15,54.3,44.86,,25.4,25.0,,,,,28.05,,,,,,,8.4,5.25,,1.42,1.65,,0.85,,,,,,,,,,1.52,,,,,,,,,,126.02,,,, +44,2GOOB,47,ALA,172.74,51.44,23.35,,,,,,,,,,,,,,,,4.76,1.44,,,,,,,,,,,,,,,,,,,,,,,,,,,, +45,2GOOB,48,SER,171.59,57.74,65.7,,,,,,,,,,,,,,,8.7,4.5,,3.58,3.86,,,,,,,,,,,,,,,,,,,,,,111.4,,,, +46,2GOOB,49,GLY,167.89,47.42,,,,,,,,,,,,,,,,6.44,3.79,,,,,,,,,,,,,,,,,,,,,,,,,105.48,,,, +47,2GOOB,50,CYS,170.67,60.03,46.1,,,,,,,,,,,,,,,8.74,4.95,,3.08,2.77,,,,,,,,,,,,,,,,,,,,,,118.96,,,, +48,2GOOB,51,MET,171.99,54.63,35.81,,,,16.96,,,,31.84,,,,,,,9.24,4.76,,1.68,1.88,,,,,,1.48,,,,,,,,,,2.38,2.38,,,,,122.34,,,, +49,2GOOB,52,LYS,173.04,57.12,33.72,29.74,,,42.45,,,,24.75,,,,,,,8.43,4.16,,1.81,1.81,,1.66,,,1.66,,,2.96,2.96,,,,,,,1.42,1.42,,,,,125.03,,,, +50,2GOOB,53,TYR,173.37,59.91,39.0,,,,,,,,,,,,,,,8.4,4.2,,2.72,2.72,,,,,,,,,,,,,,,,,,,,,,121.42,,,, +51,2GOOB,54,GLU,173.24,56.44,30.86,,,,,,,,36.21,,,,,,,8.49,4.17,,1.94,1.72,,,,,,,,,,,,,,,,,2.06,,,,,123.79,,,, +52,2GOOB,55,GLY,171.52,45.68,,,,,,,,,,,,,,,,7.2,3.87,,,,,,,,,,,,,,,,,,,,,,,,,108.4,,,, +53,2GOOB,56,SER,171.9,59.27,63.96,,,,,,,,,,,,,,,8.14,4.28,,3.78,3.78,,,,,,,,,,,,,,,,,,,,,,114.65,,,, +54,2GOOB,57,ASP,173.1,54.95,40.84,,,,,,,,,,,,,,,8.34,4.43,,2.48,2.41,,,,,,,,,,,,,,,,,,,,,,121.23,,,, +55,2GOOB,58,PHE,172.59,58.52,39.84,,,,,,,,,,,,,,,7.73,4.26,,2.78,2.78,6.9,6.9,,,,,7.0,7.0,,,,,,,,,,,6.96,,,118.92,,,, +56,2GOOB,59,GLN,172.55,56.0,30.6,,,,,,,,33.93,,,,,,,7.79,4.07,,1.67,1.84,,,,,,,,,,6.66,7.37,,,,,2.12,2.12,,,,,120.28,,,,111.94 +57,2GOOB,60,CYS,170.91,56.81,40.78,,,,,,,,,,,,,,,8.1,4.14,,2.94,2.61,,,,,,,,,,,,,,,,,,,,,,118.79,,,, +58,2GOOB,61,LYS,172.33,56.21,34.21,29.39,,,42.31,,,,24.61,,,,,,,7.61,4.28,,1.67,1.56,,1.53,,,1.53,,,2.85,2.85,,,,,,,1.21,1.21,,,,,120.33,,,, +59,2GOOB,62,ASP,172.97,54.2,42.09,,,,,,,,,,,,,,,8.18,4.5,,2.46,2.46,,,,,,,,,,,,,,,,,,,,,,121.19,,,, +60,2GOOB,63,SER,170.24,56.6,63.77,,,,,,,,,,,,,,,8.19,4.64,,3.74,3.74,,,,,,,,,,,,,,,,,,,,,,116.71,,,, +61,2GOOB,64,PRO,,63.8,32.41,50.98,,,,,,,27.62,,,,,,,,4.35,,1.85,2.21,,3.62,,,3.69,,,,,,,,,,,1.93,1.93,,,,,,,,, +62,2GOOB,65,LYS,173.33,56.41,33.23,29.31,,,42.38,,,,25.08,,,,,,,8.24,4.21,,1.77,1.64,,1.58,,,1.58,,,2.89,2.89,,,,,,,1.33,1.33,,,,,120.18,,,, +63,2GOOB,66,ALA,174.58,53.02,19.76,,,,,,,,,,,,,,,8.04,4.21,1.33,,,,,,,,,,,,,,,,,,,,,,,,124.05,,,, +64,2GOOB,67,GLN,172.78,56.75,29.1,,,,,,,,34.28,,,,,,,8.32,4.19,,1.93,2.08,,,,,,,,,,6.78,7.48,,,,,2.27,2.27,,,,,117.93,,,,111.9 +65,2GOOB,68,LEU,174.27,54.97,43.12,,23.59,25.38,,,,,27.3,,,,,,,7.73,4.36,,1.55,1.55,0.78,0.81,,,,,,,,,,1.49,,,,,,,,,,120.47,,,, +66,2GOOB,69,ARG,171.7,56.57,30.66,43.81,,,,,,,27.32,,,,,,,8.6,4.23,,1.79,1.79,,3.12,,,3.08,7.15,,,,,,,,,,1.66,1.66,,,,,121.67,,113.61,, +67,2GOOB,70,ARG,172.12,55.26,34.04,44.44,,,,,,,26.65,,,,,,,7.8,5.17,,1.7,1.7,,3.02,,,3.02,7.7,,,,,,,,,,1.43,1.43,,,,,120.13,,114.16,, +68,2GOOB,71,THR,169.25,62.03,71.97,,,,,,,,,,23.33,,,,,8.61,4.6,3.77,,,,,,,,,,,,,,,,,,1.18,,,,,,118.55,,,, +69,2GOOB,72,ILE,170.93,59.37,42.14,,14.41,,,,,,,29.27,16.72,,,,,8.52,5.08,1.47,,,0.44,,,,,,,,,,,,,1.47,0.88,0.74,,,,,,125.23,,,, +70,2GOOB,73,GLU,172.2,55.84,34.41,,,,,,,,36.54,,,,,,,8.86,4.67,,1.68,1.91,,,,,,,,,,,,,,,,2.14,2.14,,,,,125.68,,,, +71,2GOOB,74,CYS,170.36,55.01,45.32,,,,,,,,,,,,,,,8.83,5.79,,3.05,3.05,,,,,,,,,,,,,,,,,,,,,,119.26,,,, +72,2GOOB,75,CYS,170.67,56.18,46.09,,,,,,,,,,,,,,,9.13,5.0,,3.51,3.4,,,,,,,,,,,,,,,,,,,,,,116.46,,,, +73,2GOOB,76,ARG,172.12,56.23,32.61,44.02,,,,,,,29.76,,,,,,,9.24,4.8,,2.06,1.49,,3.03,,,2.82,6.9,,,,,,,,,,1.57,1.57,,,,,122.52,,115.1,, +74,2GOOB,77,THR,171.89,61.27,72.49,,,,,,,,,,22.35,,,,,7.44,4.6,4.26,,,,,,,,,,,,,,,,,,1.12,,,,,,109.73,,,, +75,2GOOB,78,ASN,174.15,55.87,39.26,,,,,,,,,,,,,,,8.59,4.79,,2.56,2.7,,,6.99,7.66,,,,,,,,,,,,,,,,,,119.36,113.19,,, +76,2GOOB,79,LEU,175.05,56.79,38.92,,25.48,22.71,,,,,27.55,,,,,,,9.98,3.68,,1.92,1.78,0.83,0.54,,,,,,,,,,1.38,,,,,,,,,,118.23,,,, +77,2GOOB,80,CYS,172.47,58.37,46.09,,,,,,,,,,,,,,,8.25,4.32,,3.18,4.02,,,,,,,,,,,,,,,,,,,,,,115.46,,,, +78,2GOOB,81,ASN,172.21,53.32,37.29,,,,,,,,,,,,,,,8.59,4.43,,2.27,2.78,,,6.79,7.59,,,,,,,,,,,,,,,,,,118.04,111.1,,, +79,2GOOB,82,GLN,172.3,58.94,28.77,,,,,,,,32.3,,,,,,,7.49,3.38,,1.57,1.35,,,,,,,,,,6.36,6.75,,,,,1.03,0.81,,,,,121.35,,,,108.9 +80,2GOOB,83,TYR,,56.49,38.4,,,,,,,,,,,,,,,7.83,4.59,,2.51,3.24,6.96,6.96,,,,,,,,,,,,,,,,,,,,114.6,,,, +81,2GOOB,84,LEU,172.88,55.25,43.4,,23.31,25.03,,,,,27.54,,,,,,,6.61,4.17,,1.46,1.33,0.7,0.68,,,,,,,,,,,,,,,,,,,,120.14,,,, +82,2GOOB,85,GLN,169.48,53.11,30.0,,,,,,,,33.85,,,,,,,8.78,4.57,,1.92,1.78,,,,,,,,,,6.65,7.37,,,,,2.14,2.14,,,,,122.79,,,,111.3 +83,2GOOB,86,PRO,,63.04,32.4,50.52,,,,,,,27.56,,,,,,,,4.4,,1.7,2.13,,3.39,,,3.29,,,,,,,,,,,,,,,,,,,,, +84,2GOOB,87,THR,172.18,60.96,71.29,,,,,,,,,,21.89,,,,,8.18,4.4,4.0,,,,,,,,,,,,,,,,,,1.12,,,,,,111.93,,,, +85,2GOOB,88,LEU,171.74,53.23,41.9,,26.28,24.56,,,,,26.74,,,,,,,8.58,4.3,,1.49,1.23,0.74,0.67,,,,,,,,,,,,,,,,,,,,125.29,,,, +86,2GOOB,89,PRO,,61.58,30.98,50.53,,,,,,,27.55,,,,,,,,4.63,,2.27,1.85,,3.76,,,3.3,,,,,,,,,,,2.03,1.95,,,,,,,,, +87,2GOOB,90,PRO,,63.01,32.3,50.53,,,,,,,27.63,,,,,,,,4.35,,1.77,2.21,,,,,,,,,,,,,,,,,,,,,,,,,, +88,2GOOB,91,VAL,173.27,62.89,32.98,,,,,,,,,,21.08,,,,,8.19,3.9,1.9,,,,,,,,,,,,,,,0.8,,,0.85,,,,,,120.46,,,, +89,2GOOB,92,VAL,172.96,62.25,33.28,,,,,,,,,21.35,,,,,,8.18,4.04,1.91,,,,,,,,,,,,,,,0.77,,,0.81,,,,,,125.03,,,, +90,2GOOB,93,ILE,173.44,61.05,39.03,,12.82,,,,,,,27.36,17.69,,,,,8.22,4.11,1.76,,,0.76,,,,,,,,,,,,,,,,,,,,,125.69,,,, +91,2GOOB,94,GLY,169.08,44.85,,,,,,,,,,,,,,,,8.19,3.995,,,,,,,,,,,,,,,,,,,,,,,,,113.15,,,, +92,2GOOB,95,PRO,,63.34,32.16,49.93,,,,,,,27.27,,,,,,,,4.27,,1.63,2.09,,,,,3.47,,,,,,,,,,,,,,,,,,,,, +93,2GOOB,96,PHE,172.7,58.04,39.71,,,,,,,,,,,,,,,8.14,4.51,,2.89,2.89,,,,,,,,,,,,,,,,,,,,,,119.41,,,, +94,2GOOB,97,PHE,172.14,58.0,40.14,,,,,,,,,,,,,,,8.0,4.49,,2.97,2.97,,,,,,,,,,,,,,,,,,,,,,122.18,,,, +95,2GOOB,98,ASP,173.87,54.47,41.39,,,,,,,,,,,,,,,8.1,4.4,,2.55,2.63,,,,,,,,,,,,,,,,,,,,,,123.0,,,, +96,2GOOB,99,GLY,171.64,45.86,,,,,,,,,,,,,,,,8.01,3.86,,,,,,,,,,,,,,,,,,,,,,,,,109.28,,,, +97,2GOOB,100,SER,171.52,59.19,64.24,,,,,,,,,,,,,,,8.11,4.32,,3.76,3.76,,,,,,,,,,,,,,,,,,,,,,115.76,,,, +98,2GOOB,101,ILE,172.59,61.8,38.82,,13.15,,,,,,,27.42,17.71,,,,,7.96,4.11,1.79,,,0.77,,,,,,,,,,,,,1.39,1.09,0.82,,,,,,122.05,,,, +99,2GOOB,102,ARG,178.04,57.54,32.1,43.67,,,,,,,27.34,,,,,,,7.85,4.12,,1.73,1.6,,3.05,,,3.05,7.07,,,,,,,,,,1.46,1.46,,,,,130.07,,114.78,, diff --git a/train_model/test_targets/2GP0A.csv b/train_model/test_targets/2GP0A.csv index d952701..f0472e9 100644 --- a/train_model/test_targets/2GP0A.csv +++ b/train_model/test_targets/2GP0A.csv @@ -1,289 +1,277 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2GP0A,ASN,44,,,,53.7,39.17, -2GP0A,THR,45,8.04,,,60.58,69.51, -2GP0A,PRO,46,,,,64.63,31.65, -2GP0A,ARG,47,8.37,,177.9,58.81,29.55, -2GP0A,GLU,48,8.27,,179.3,59.49,29.07,118.49 -2GP0A,VAL,49,7.75,,178.87,66.15,31.49,120.97 -2GP0A,THR,50,7.84,,176.01,66.22,68.67,117.77 -2GP0A,LEU,51,8.1,,178.48,58.15,40.95,120.75 -2GP0A,HIS,52,7.97,,178.53,60.56,30.58,118.0 -2GP0A,PHE,53,7.97,,177.38,62.16,38.92,121.23 -2GP0A,LEU,54,8.07,,178.37,57.71,,117.34 -2GP0A,ARG,55,7.97,,177.67,58.31,31.26,113.77 -2GP0A,THR,56,7.17,,174.92,62.27,71.64,107.0 -2GP0A,ALA,57,7.89,,177.53,53.32,19.15,127.62 -2GP0A,GLY,58,7.74,,172.75,46.9,,105.72 -2GP0A,HIS,59,10.49,,,52.6,29.6,122.03 -2GP0A,PRO,60,,,176.39,64.21,31.57, -2GP0A,LEU,61,9.06,,176.51,53.45,44.43,125.61 -2GP0A,THR,62,8.1,,173.84,61.77,,112.46 -2GP0A,ARG,63,9.34,,176.71,60.49,33.39,129.49 -2GP0A,TRP,64,7.87,,177.57,60.76,29.62,117.83 -2GP0A,ALA,65,8.04,,179.99,55.52,18.34,123.48 -2GP0A,LEU,66,8.11,,176.94,57.73,42.14,115.31 -2GP0A,GLN,67,7.25,,177.62,58.2,31.28,111.44 -2GP0A,ARG,68,8.14,,176.64,56.27,30.88,115.41 -2GP0A,GLN,69,8.36,,,53.76,29.68,120.0 -2GP0A,PRO,70,,,,,, -2GP0A,PRO,71,,,175.41,62.43,31.47, -2GP0A,SER,72,8.43,,,56.28,,118.85 -2GP0A,PRO,73,,,,,, -2GP0A,LYS,74,,,175.74,56.63,, -2GP0A,GLN,75,7.57,,180.02,56.54,,119.62 -2GP0A,LEU,76,8.27,,178.6,57.67,41.94,119.73 -2GP0A,GLU,77,8.23,,177.72,60.32,29.37,121.24 -2GP0A,GLU,78,7.82,,178.76,59.58,29.27,117.5 -2GP0A,GLU,79,7.91,,173.27,59.89,31.53,119.77 -2GP0A,PHE,80,8.48,,178.44,61.14,38.97,118.89 -2GP0A,LEU,81,7.99,,178.17,56.72,41.37,117.65 -2GP0A,LYS,82,7.01,,176.03,56.78,32.92,117.07 -2GP0A,ILE,83,7.04,,,59.94,38.14,120.07 -2GP0A,PRO,84,,,177.93,62.73,32.3, -2GP0A,SER,85,8.54,,,61.77,,119.57 -2GP0A,ASN,86,8.52,,174.67,53.67,39.11, -2GP0A,PHE,87,7.56,,,57.7,39.15,114.52 -2GP0A,VAL,88,9.12,,175.44,60.66,32.71, -2GP0A,SER,89,8.93,,,56.41,63.69,122.98 -2GP0A,PRO,90,,,179.07,66.05,31.23, -2GP0A,GLU,91,8.75,,177.19,58.84,28.22,116.67 -2GP0A,ASP,92,7.72,,175.85,55.53,41.03,118.95 -2GP0A,LEU,93,7.24,,,55.11,42.47,121.44 -2GP0A,ASP,94,,,,,, -2GP0A,ILE,95,,,,,, -2GP0A,PRO,96,,,,,, -2GP0A,GLY,97,,,174.55,46.15,, -2GP0A,HIS,98,8.57,,177.02,55.12,27.46,114.73 -2GP0A,ALA,99,8.27,,,54.64,18.15,121.53 -2GP0A,SER,100,,,,,, -2GP0A,LYS,101,8.11,,,,, -2GP0A,ASP,102,7.2,,,,, -2GP0A,ARG,103,9.06,,176.17,59.66,30.53, 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+177,2GP0A,194,PRO,171.007,60.735,33.765,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +178,2GP0A,195,ASP,173.054,55.104,34.953,,,,,,,,,,,,,,,8.606,,,,,,,,,,,,,,,,,,,,,,,,,,129.936,,,, +179,2GP0A,196,HIS,173.785,55.937,30.51,,,,,,,,,,,,,,,9.018,,,,,,,,,,,,,,,,,,,,,,,,,,127.218,,,, +180,2GP0A,197,GLN,173.141,55.806,27.624,,,,,,,,,,,,,,,8.174,,,,,,,,,,,,,,,,,,,,,,,,,,124.124,,,, +181,2GP0A,198,THR,,58.894,68.684,,,,,,,,,,,,,,,7.632,,,,,,,,,,,,,,,,,,,,,,,,,,115.135,,,, +182,2GP0A,199,PRO,176.579,65.355,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +183,2GP0A,200,GLU,176.427,58.148,28.114,,,,,,,,,,,,,,,8.441,,,,,,,,,,,,,,,,,,,,,,,,,,115.763,,,, +184,2GP0A,201,SER,,58.992,63.747,,,,,,,,,,,,,,,7.896,,,,,,,,,,,,,,,,,,,,,,,,,,115.882,,,, +185,2GP0A,202,ALA,176.476,53.495,20.126,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +186,2GP0A,203,GLY,,48.105,,,,,,,,,,,,,,,,8.037,,,,,,,,,,,,,,,,,,,,,,,,,,105.324,,,, +187,2GP0A,205,LEU,173.424,53.247,39.045,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, 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+198,2GP0A,216,PRO,176.23,63.883,31.185,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +199,2GP0A,217,GLU,175.871,58.083,28.863,,,,,,,,,,,,,,,8.867,,,,,,,,,,,,,,,,,,,,,,,,,,119.433,,,, +200,2GP0A,218,THR,173.263,62.142,68.809,,,,,,,,,,,,,,,7.714,,,,,,,,,,,,,,,,,,,,,,,,,,113.012,,,, +201,2GP0A,219,ALA,176.142,52.507,18.603,,,,,,,,,,,,,,,7.718,,,,,,,,,,,,,,,,,,,,,,,,,,124.76,,,, +202,2GP0A,220,ALA,177.368,52.795,18.509,,,,,,,,,,,,,,,7.88,,,,,,,,,,,,,,,,,,,,,,,,,,121.113,,,, +203,2GP0A,221,HIS,,,29.366,,,,,,,,,,,,,,,7.858,,,,,,,,,,,,,,,,,,,,,,,,,,117.556,,,, +204,2GP0A,222,PRO,175.637,63.171,31.265,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +205,2GP0A,223,GLY,,44.005,,,,,,,,,,,,,,,,8.018,,,,,,,,,,,,,,,,,,,,,,,,,,110.034,,,, +206,2GP0A,224,PRO,177.688,65.952,31.043,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +207,2GP0A,225,ILE,177.413,58.385,31.446,,,,,,,,,,,,,,,7.915,,,,,,,,,,,,,,,,,,,,,,,,,,117.14,,,, +208,2GP0A,226,VAL,173.85,58.54,27.725,,,,,,,,,,,,,,,7.591,,,,,,,,,,,,,,,,,,,,,,,,,,120.086,,,, +209,2GP0A,227,VAL,172.919,54.483,32.153,,,,,,,,,,,,,,,8.269,,,,,,,,,,,,,,,,,,,,,,,,,,119.721,,,, +210,2GP0A,228,HIS,173.297,54.501,28.425,,,,,,,,,,,,,,,8.628,,,,,,,,,,,,,,,,,,,,,,,,,,122.948,,,, +211,2GP0A,229,CYS,173.262,56.845,25.976,,,,,,,,,,,,,,,7.45,,,,,,,,,,,,,,,,,,,,,,,,,,115.721,,,, +212,2GP0A,230,SER,,,69.178,,,,,,,,,,,,,,,7.468,,,,,,,,,,,,,,,,,,,,,,,,,,119.561,,,, +213,2GP0A,231,ALA,175.691,51.364,,,,,,,,,,,,,,,,,,0.851,,,,,,,,,,,,,,,,,,,,,,,,,,,, +214,2GP0A,232,GLY,172.792,47.087,,,,,,,,,,,,,,,,8.715,,,,,,,,,,,,,,,,,,,,,,,,,,111.188,,,, +215,2GP0A,233,ILE,,61.234,40.65,,,,,,,,,,,,,,,7.108,,,,,,,,,,,,,,,,,,,,,,,,,,106.138,,,, +216,2GP0A,236,THR,174.552,67.442,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +217,2GP0A,237,GLY,173.002,47.928,,,,,,,,,,,,,,,,6.236,,,,,,,,,,,,,,,,,,,,,,,,,,105.608,,,, +218,2GP0A,238,CYS,176.02,63.68,27.314,,,,,,,,,,,,,,,8.332,,,,,,,,,,,,,,,,,,,,,,,,,,119.777,,,, +219,2GP0A,239,PHE,173.295,62.328,39.417,,,,,,,,,,,,,,,8.801,,,,,,,,,,,,,,,,,,,,,,,,,,121.649,,,, +220,2GP0A,240,ILE,175.063,65.83,36.98,,,,,,,,,,,,,,,7.733,,,,,,,,,,,,,,,,,,,,,,,,,,118.802,,,, +221,2GP0A,241,ALA,177.65,54.63,18.874,,,,,,,,,,,,,,,8.443,,,,,,,,,,,,,,,,,,,,,,,,,,117.642,,,, +222,2GP0A,242,THR,173.56,67.16,68.384,,,,,,,,,,,,,,,7.463,,,,,,,,,,,,,,,,,,,,,,,,,,113.937,,,, +223,2GP0A,243,ARG,176.548,61.239,27.703,,,,,,,,,,,,,,,7.567,,,,,,,,,,,,,,,,,,,,,,,,,,123.17,,,, +224,2GP0A,244,ILE,177.152,64.904,37.851,,,,,,,,,,,,,,,8.178,,,,,,,,,,,,,,,,,,,,,,,,,,118.061,,,, +225,2GP0A,245,GLY,174.025,47.63,,,,,,,,,,,,,,,,8.598,,,,,,,,,,,,,,,,,,,,,,,,,,108.957,,,, +226,2GP0A,246,CYS,175.272,63.482,26.215,,,,,,,,,,,,,,,8.438,,,,,,,,,,,,,,,,,,,,,,,,,,122.31,,,, +227,2GP0A,247,GLN,178.128,58.873,28.043,,,,,,,,,,,,,,,7.632,,,,,,,,,,,,,,,,,,,,,,,,,,119.584,,,, +228,2GP0A,248,GLN,176.707,60.368,27.223,,,,,,,,,,,,,,,8.374,,,,,,,,,,,,,,,,,,,,,,,,,,119.927,,,, +229,2GP0A,249,LEU,178.412,58.293,41.752,,,,,,,,,,,,,,,8.352,,,,,,,,,,,,,,,,,,,,,,,,,,119.715,,,, +230,2GP0A,250,LYS,175.86,59.242,31.758,,,,,,,,,,,,,,,8.447,,,,,,,,,,,,,,,,,,,,,,,,,,119.549,,,, +231,2GP0A,251,ALA,178.584,54.279,19.615,,,,,,,,,,,,,,,7.712,,,,,,,,,,,,,,,,,,,,,,,,,,118.056,,,, +232,2GP0A,252,ARG,175.943,55.62,32.184,,,,,,,,,,,,,,,8.628,,,,,,,,,,,,,,,,,,,,,,,,,,112.783,,,, +233,2GP0A,253,GLY,171.194,46.124,,,,,,,,,,,,,,,,8.106,,,,,,,,,,,,,,,,,,,,,,,,,,108.639,,,, +234,2GP0A,254,GLU,170.486,53.896,32.714,,,,,,,,,,,,,,,7.395,,,,,,,,,,,,,,,,,,,,,,,,,,117.327,,,, +235,2GP0A,255,VAL,169.841,58.049,34.299,,,,,,,,,,,,,,,8.994,,,,,,,,,,,,,,,,,,,,,,,,,,118.799,,,, +236,2GP0A,256,ASP,174.723,51.04,39.906,,,,,,,,,,,,,,,8.231,,,,,,,,,,,,,,,,,,,,,,,,,,128.418,,,, +237,2GP0A,257,ILE,175.742,66.024,35.906,,,,,,,,,,,,,,,7.829,,,,,,,,,,,,,,,,,,,,,,,,,,126.151,,,, +238,2GP0A,258,LEU,177.606,58.379,40.468,,,,,,,,,,,,,,,9.268,,,,,,,,,,,,,,,,,,,,,,,,,,124.08,,,, +239,2GP0A,259,GLY,174.939,46.972,,,,,,,,,,,,,,,,8.402,,,,,,,,,,,,,,,,,,,,,,,,,,106.968,,,, +240,2GP0A,260,ILE,176.715,65.5,37.58,,,,,,,,,,,,,,,8.328,,,,,,,,,,,,,,,,,,,,,,,,,,123.855,,,, +241,2GP0A,261,VAL,176.101,67.685,30.508,,,,,,,,,,,,,,,8.55,,,,,,,,,,,,,,,,,,,,,,,,,,120.258,,,, +242,2GP0A,262,CYS,174.872,64.717,26.752,,,,,,,,,,,,,,,8.432,,,,,,,,,,,,,,,,,,,,,,,,,,118.16,,,, +243,2GP0A,263,GLN,177.45,58.502,27.182,,,,,,,,,,,,,,,8.013,,,,,,,,,,,,,,,,,,,,,,,,,,117.34,,,, +244,2GP0A,264,LEU,177.892,58.056,40.531,,,,,,,,,,,,,,,8.287,,,,,,,,,,,,,,,,,,,,,,,,,,119.074,,,, +245,2GP0A,265,ARG,177.377,57.875,29.654,,,,,,,,,,,,,,,7.922,,,,,,,,,,,,,,,,,,,,,,,,,,116.44,,,, +246,2GP0A,266,LEU,176.269,56.97,40.877,,,,,,,,,,,,,,,7.332,,,,,,,,,,,,,,,,,,,,,,,,,,118.302,,,, +247,2GP0A,267,ASP,174.571,56.892,42.395,,,,,,,,,,,,,,,7.113,,,,,,,,,,,,,,,,,,,,,,,,,,120.164,,,, +248,2GP0A,268,ARG,171.634,56.595,31.436,,,,,,,,,,,,,,,8.524,,,,,,,,,,,,,,,,,,,,,,,,,,122.028,,,, +249,2GP0A,269,GLY,172.822,46.558,,,,,,,,,,,,,,,,9.008,,,,,,,,,,,,,,,,,,,,,,,,,,113.589,,,, +250,2GP0A,270,GLY,172.355,44.885,,,,,,,,,,,,,,,,7.931,,,,,,,,,,,,,,,,,,,,,,,,,,103.641,,,, +251,2GP0A,271,MET,176.707,57.151,34.005,,,,,,,,,,,,,,,6.495,,,,,,,,,,,,,,,,,,,,,,,,,,115.401,,,, +252,2GP0A,272,ILE,171.428,64.471,31.733,,,,,,,,,,,,,,,8.556,,,,,,,,,,,,,,,,,,,,,,,,,,115.525,,,, +253,2GP0A,273,GLN,175.955,58.242,31.572,,,,,,,,,,,,,,,8.163,,,,,,,,,,,,,,,,,,,,,,,,,,122.453,,,, +254,2GP0A,274,THR,172.206,58.009,72.297,,,,,,,,,,,,,,,7.114,,,,,,,,,,,,,,,,,,,,,,,,,,105.407,,,, +255,2GP0A,275,ALA,178.129,53.661,16.632,,,,,,,,,,,,,,,8.846,,,,,,,,,,,,,,,,,,,,,,,,,,124.873,,,, +256,2GP0A,276,GLU,178.483,59.621,28.305,,,,,,,,,,,,,,,8.312,,,,,,,,,,,,,,,,,,,,,,,,,,118.987,,,, +257,2GP0A,277,GLN,176.107,58.67,27.949,,,,,,,,,,,,,,,7.764,,,,,,,,,,,,,,,,,,,,,,,,,,121.789,,,, +258,2GP0A,278,TYR,178.02,61.713,38.83,,,,,,,,,,,,,,,7.555,,,,,,,,,,,,,,,,,,,,,,,,,,121.759,,,, +259,2GP0A,279,GLN,176.706,58.874,27.205,,,,,,,,,,,,,,,8.722,,,,,,,,,,,,,,,,,,,,,,,,,,120.678,,,, +260,2GP0A,280,PHE,177.027,59.89,38.308,,,,,,,,,,,,,,,8.567,,,,,,,,,,,,,,,,,,,,,,,,,,123.831,,,, +261,2GP0A,281,LEU,176.815,57.507,41.38,,,,,,,,,,,,,,,8.235,,,,,,,,,,,,,,,,,,,,,,,,,,121.975,,,, +262,2GP0A,282,HIS,175.901,61.499,27.03,,,,,,,,,,,,,,,7.025,,,,,,,,,,,,,,,,,,,,,,,,,,116.019,,,, +263,2GP0A,283,HIS,176.712,58.582,30.257,,,,,,,,,,,,,,,7.897,,,,,,,,,,,,,,,,,,,,,,,,,,119.44,,,, +264,2GP0A,284,THR,174.356,66.613,67.534,,,,,,,,,,,,,,,8.369,,,,,,,,,,,,,,,,,,,,,,,,,,117.588,,,, +265,2GP0A,285,LEU,176.786,56.819,39.334,,,,,,,,,,,,,,,7.661,,,,,,,,,,,,,,,,,,,,,,,,,,120.633,,,, +266,2GP0A,286,ALA,178.451,55.207,17.643,,,,,,,,,,,,,,,8.056,,,,,,,,,,,,,,,,,,,,,,,,,,122.569,,,, +267,2GP0A,287,LEU,178.318,57.411,39.884,,,,,,,,,,,,,,,7.457,,,,,,,,,,,,,,,,,,,,,,,,,,121.083,,,, +268,2GP0A,288,TYR,176.382,61.198,37.578,,,,,,,,,,,,,,,7.848,,,,,,,,,,,,,,,,,,,,,,,,,,120.619,,,, +269,2GP0A,289,ALA,177.488,54.395,17.511,,,,,,,,,,,,,,,8.477,,,,,,,,,,,,,,,,,,,,,,,,,,119.777,,,, +270,2GP0A,290,GLY,173.141,45.555,,,,,,,,,,,,,,,,7.369,,,,,,,,,,,,,,,,,,,,,,,,,,101.9,,,, +271,2GP0A,291,GLN,174.802,54.647,27.994,,,,,,,,,,,,,,,7.49,,,,,,,,,,,,,,,,,,,,,,,,,,118.1,,,, +272,2GP0A,292,LEU,,52.765,39.958,,,,,,,,,,,,,,,6.821,,,,,,,,,,,,,,,,,,,,,,,,,,122.389,,,, +273,2GP0A,293,PRO,175.538,62.596,31.221,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +274,2GP0A,294,GLU,174.663,56.452,29.679,,,,,,,,,,,,,,,8.538,,,,,,,,,,,,,,,,,,,,,,,,,,122.846,,,, +275,2GP0A,295,GLU,,53.748,29.272,,,,,,,,,,,,,,,8.359,,,,,,,,,,,,,,,,,,,,,,,,,,123.706,,,, diff --git a/train_model/test_targets/2GSVB.csv b/train_model/test_targets/2GSVB.csv index f4ab2a9..0a1edf4 100644 --- a/train_model/test_targets/2GSVB.csv +++ b/train_model/test_targets/2GSVB.csv @@ -1,67 +1,77 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2GSVB,SER,2,,4.1,,57.27,62.93, -2GSVB,GLU,3,8.78,4.15,,55.59,30.01,121.77 -2GSVB,LEU,4,8.51,2.58,,56.63,41.34,127.85 -2GSVB,PHE,5,,,,,35.83, -2GSVB,SER,6,7.45,4.29,,57.84,65.56,113.64 -2GSVB,VAL,7,9.2,4.07,,69.61,29.23,119.56 -2GSVB,PRO,8,,4.2,,66.07,30.74, -2GSVB,TYR,9,7.26,4.63,,60.59,37.59,118.32 -2GSVB,PHE,10,8.5,4.63,,61.99,39.5,120.77 -2GSVB,ILE,11,8.99,3.52,,67.03,37.76,122.32 -2GSVB,GLU,12,7.99,3.94,,58.99,28.7,117.48 -2GSVB,ASN,13,7.75,4.27,,56.96,39.64,117.14 -2GSVB,LEU,14,8.93,3.52,,59.09,42.65,123.93 -2GSVB,LYS,15,8.21,3.86,,60.48,31.73,117.22 -2GSVB,GLN,16,7.99,4.01,,58.7,28.2,118.09 -2GSVB,HIS,17,7.93,4.02,,60.41,28.06,116.94 -2GSVB,ILE,18,8.09,3.53,,65.44,38.57,119.98 -2GSVB,GLU,19,7.69,3.98,,58.31,29.18,117.65 -2GSVB,ASN,21,7.38,5.01,,52.36,39.45,118.83 -2GSVB,GLN,22,8.19,4.25,,57.69,28.77,118.52 -2GSVB,SER,23,8.31,3.88,,59.23,62.98,113.51 -2GSVB,GLU,24,7.84,4.55,,54.71,31.41,121.32 -2GSVB,ASP,25,8.48,4.46,,54.66,42.29,122.06 -2GSVB,LYS,26,8.36,4.03,,59.87,32.95,124.59 -2GSVB,ILE,27,8.08,3.88,,62.32,36.23,118.05 -2GSVB,HIS,28,7.5,,,57.52,28.85,118.65 -2GSVB,ALA,29,8.39,4.33,,55.12,18.19,123.56 -2GSVB,ASN,31,8.92,,,55.48,37.24,117.57 -2GSVB,SER,32,8.22,4.15,,61.08,62.61,116.11 -2GSVB,TYR,33,7.66,,,61.08,37.52,122.04 -2GSVB,TYR,34,8.58,3.43,,60.65,39.88,119.49 -2GSVB,ARG,35,7.7,4.01,,59.13,27.88,117.47 -2GSVB,SER,36,7.31,3.88,,61.45,62.78,112.53 -2GSVB,VAL,37,7.83,3.56,,66.01,31.41,121.61 -2GSVB,VAL,38,8.05,3.05,,68.23,30.78,120.23 -2GSVB,SER,39,7.81,3.94,,61.28,63.38,110.12 -2GSVB,THR,40,7.29,3.92,,66.07,68.97,113.03 -2GSVB,LEU,41,8.51,4.04,,57.92,41.76,121.68 -2GSVB,VAL,42,8.26,4.09,,63.19,31.05,108.49 -2GSVB,GLN,43,7.15,4.35,,55.55,28.73,117.89 -2GSVB,ASP,44,6.94,4.44,,53.87,40.59,119.09 -2GSVB,GLN,45,8.71,4.36,,55.75,29.23,124.17 -2GSVB,LEU,46,8.34,4.38,,55.59,42.91,120.26 -2GSVB,THR,47,7.52,4.02,,62.56,68.18,119.23 -2GSVB,LYS,48,8.49,4.13,,56.67,32.62,125.63 -2GSVB,ASN,49,8.94,4.16,,56.33,38.13,121.71 -2GSVB,ALA,50,8.63,3.83,,55.03,19.01,119.09 -2GSVB,VAL,51,6.99,3.58,,65.16,31.38,117.3 -2GSVB,VAL,52,7.61,3.16,,67.97,31.36,120.29 -2GSVB,LEU,53,7.84,3.77,,57.84,41.04,115.77 -2GSVB,LYS,54,7.31,3.94,,58.34,31.43,118.69 -2GSVB,ARG,55,7.88,3.93,,60.49,30.66,117.5 -2GSVB,ILE,56,7.65,3.24,,65.37,37.35,117.67 -2GSVB,GLN,57,8.52,3.77,,59.86,27.04,119.7 -2GSVB,HIS,58,8.52,4.28,,56.23,28.39,117.96 -2GSVB,LEU,59,7.67,3.34,,58.22,39.46,123.07 -2GSVB,ASP,60,8.49,3.53,,59.08,42.26,120.26 -2GSVB,GLU,61,8.41,4.19,,59.25,29.37,118.55 -2GSVB,ALA,62,8.39,3.88,,55.33,21.52,121.58 -2GSVB,TYR,63,9.0,3.69,,61.91,38.47,118.6 -2GSVB,ASN,64,8.28,4.18,,56.3,37.91,117.28 -2GSVB,LYS,65,8.19,4.0,,59.72,32.32,120.29 -2GSVB,VAL,66,8.46,3.67,,65.65,32.0,120.46 -2GSVB,LYS,67,8.52,3.56,,59.37,32.15,120.38 -2GSVB,ARG,68,7.46,4.2,,57.35,30.44,115.89 -2GSVB,GLY,69,7.67,,,45.47,,107.01 +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,2GSVB,1,MET,,,,,,,16.51,,,,,,,,,,,,,,,,,,,,,1.9,,,,,,,,,,,,,,,,,,,, +1,2GSVB,2,SER,,57.48,63.14,,,,,,,,,,,,,,,,4.1,,3.74,3.94,,,,,,,,,,,,,,,,,,,,,,,,,, +2,2GSVB,3,GLU,,55.8,30.22,,,,,,,,35.95,,,,,,,8.78,4.15,,,,,,,,,,,,,,,,,,,2.26,,,,,,122.13,,,, +3,2GSVB,4,LEU,,56.84,41.55,,23.82,24.37,,,,,26.05,,,,,,,8.51,2.58,,0.47,1.07,0.27,0.37,,,,,,,,,,0.48,,,,,,,,,,128.21,,,, +4,2GSVB,5,PHE,,,36.04,,,,,,,,,,,,,,,,,,3.43,,,,,,,,,,,,,,,,,,,,,,,,,,, +5,2GSVB,6,SER,,58.05,65.77,,,,,,,,,,,,,,,7.45,4.29,,3.67,3.86,,,,,,,,,,,,,,,,,,,,,,114.0,,,, +6,2GSVB,7,VAL,,69.82,29.44,,,,,,,,,21.22,23.24,,,,,9.2,4.07,2.32,,,,,,,,,,,,,,,0.99,,,1.22,,,,,,119.92,,,, +7,2GSVB,8,PRO,,66.28,30.95,,,,,,,,,,,,,,,,4.2,,2.2,,,,,,,,,,,,,,,,,,,,,,,,,,, +8,2GSVB,9,TYR,,60.8,37.8,,132.7,,,119.0,,,,,,,,,,7.26,4.63,,3.0,,6.36,,,,,,6.56,,,,,,,,,,,,,,,118.68,,,, +9,2GSVB,10,PHE,,62.2,39.71,,130.4,,,131.7,,,,,,,132.6,,,8.5,4.63,,3.16,,6.92,,,,,,7.3,,,,,,,,,,,,7.87,,,121.13,,,, +10,2GSVB,11,ILE,,67.24,37.97,,14.5,,,,,,,21.36,16.36,,,,,8.99,3.52,1.99,,,0.88,,,,,,,,,,,,,0.83,,0.84,,,,,,122.68,,,, +11,2GSVB,12,GLU,,59.2,28.91,,,,,,,,35.59,,,,,,,7.99,3.94,,1.91,2.06,,,,,,,,,,,,,,,,2.26,,,,,,117.84,,,, +12,2GSVB,13,ASN,,57.17,39.85,,,,,,,,,,,,,,,7.75,4.27,,2.37,2.61,,,,,,,,,,,,,,,,,,,,,,117.5,,,, +13,2GSVB,14,LEU,,59.3,42.86,,26.14,26.86,,,,,26.4,,,,,,,8.93,3.52,,2.316,1.18,0.96,1.15,,,,,,,,,,1.83,,,,,,,,,,124.29,,,, +14,2GSVB,15,LYS,,60.69,31.94,29.41,,,41.85,,,,26.17,,,,,,,8.21,3.86,,1.83,,,,,,,,,,,,,,,,,,,,,,,117.58,,,, +15,2GSVB,16,GLN,,58.91,28.41,,,,,,,,34.01,,,,,,,7.99,4.01,,,,,,,,,,,,,,,,,,,2.28,2.45,,,,,118.45,,,, +16,2GSVB,17,HIS,,60.62,28.27,,,,,,,,,,,,,,,7.93,4.02,,3.206,2.92,,,,,,,,,,,,,,,,,,,,,,117.3,,,, +17,2GSVB,18,ILE,,65.65,38.78,,14.8,,,,,,,25.72,17.22,,,,,8.09,3.53,0.91,,,0.76,,,,,,,,,,,,,1.74,1.93,0.89,,,,,,120.34,,,, +18,2GSVB,19,GLU,,58.52,29.39,,,,,,,,36.0,,,,,,,7.69,3.98,,,,,,,,,,,,,,,,,,,2.39,,,,,,118.01,,,, +19,2GSVB,20,MET,,56.7,33.27,,,,16.63,,,,32.1,,,,,,,7.74,4.31,,1.95,2.12,,,,,,1.94,,,,,,,,,,2.56,2.66,,,,,115.51,,,, +20,2GSVB,21,ASN,,52.57,39.66,,,,,,,,,,,,,,,7.38,5.015,,2.54,2.82,,,,,,,,,,,,,,,,,,,,,,119.19,,,, +21,2GSVB,22,GLN,,57.9,28.98,,,,,,,,34.53,,,,,,,8.19,4.25,,2.05,2.26,,,,,,,,,,,,,,,,2.48,,,,,,118.88,,,, +22,2GSVB,23,SER,,59.44,63.19,,,,,,,,,,,,,,,8.31,3.88,,,,,,,,,,,,,,,,,,,,,,,,,113.87,,,, +23,2GSVB,24,GLU,,54.92,31.62,,,,,,,,35.58,,,,,,,7.84,4.55,,2.0,2.14,,,,,,,,,,,,,,,,2.37,2.43,,,,,121.68,,,, +24,2GSVB,25,ASP,,54.87,42.5,,,,,,,,,,,,,,,8.48,4.46,,2.47,2.58,,,,,,,,,,,,,,,,,,,,,,122.42,,,, +25,2GSVB,26,LYS,,60.08,33.16,29.73,,,39.98,,,,24.7,,,,,,,8.36,4.03,,1.91,1.7,,,,,,,,,,,,,,,,1.28,1.32,,,,,124.95,,,, +26,2GSVB,27,ILE,,62.53,36.44,,11.36,,,,,,,28.4,18.1,,,,,8.08,3.88,1.85,,,0.79,,,,,,,,,,,,,1.38,,0.76,,,,,,118.41,,,, +27,2GSVB,28,HIS,,57.73,29.06,,,,,,,,,,,,,,,7.5,,,,,,,,,,,,,,,,,,,,,,,,,,119.01,,,, +28,2GSVB,29,ALA,,55.33,18.4,,,,,,,,,,,,,,,8.39,4.33,1.52,,,,,,,,,,,,,,,,,,,,,,,,123.92,,,, +29,2GSVB,30,MET,,60.3,34.85,,,,16.94,,,,32.49,,,,,,,8.57,3.89,,,,,,,,,2.07,,,,,,,,,,,,,,,,118.3,,,, +30,2GSVB,31,ASN,,55.69,37.45,,,,,,,,,,,,,,,8.92,,,,,,,,,,,,,,,,,,,,,,,,,,117.93,,,, +31,2GSVB,32,SER,,61.29,62.82,,,,,,,,,,,,,,,8.22,4.15,,3.98,,,,,,,,,,,,,,,,,,,,,,,116.47,,,, +32,2GSVB,33,TYR,,61.29,37.73,,132.2,,,118.2,,,,,,,,,,7.66,,,2.86,3.99,6.59,,,,,,6.6,,,,,,,,,,,,,,,122.4,,,, +33,2GSVB,34,TYR,,60.86,40.09,,132.9,,,117.6,,,,,,,,,,8.58,3.43,,1.91,,6.65,,,,,,6.42,,,,,,,,,,,,,,,119.85,,,, +34,2GSVB,35,ARG,,59.34,28.09,,,,,,,,24.11,,,,,,,7.7,4.01,,2.45,2.27,,,,,,,,,,,,,,,,,,,,,,117.83,,,, +35,2GSVB,36,SER,,61.66,62.99,,,,,,,,,,,,,,,7.31,3.88,,,,,,,,,,,,,,,,,,,,,,,,,112.89,,,, +36,2GSVB,37,VAL,,66.22,31.62,,,,,,,,,22.93,22.61,,,,,7.83,3.56,1.56,,,,,,,,,,,,,,,0.8,,,0.48,,,,,,121.97,,,, +37,2GSVB,38,VAL,,68.44,30.99,,,,,,,,,,25.44,,,,,8.05,3.05,,,,,,,,,,,,,,,,,,,0.7,,,,,,120.59,,,, +38,2GSVB,39,SER,,61.49,63.59,,,,,,,,,,,,,,,7.81,3.94,,3.73,,,,,,,,,,,,,,,,,,,,,,,110.48,,,, +39,2GSVB,40,THR,,66.28,69.18,,,,,,,,,,21.81,,,,,7.29,3.92,4.29,,,,,,,,,,,,,,,,,,1.26,,,,,,113.39,,,, +40,2GSVB,41,LEU,,58.13,41.97,,,22.8,,,,,26.98,,,,,,,8.51,4.04,,1.09,1.86,,0.48,,,,,,,,,,0.56,,,,,,,,,,122.04,,,, +41,2GSVB,42,VAL,,63.4,31.26,,,,,,,,,21.69,19.66,,,,,8.26,4.09,2.24,,,,,,,,,,,,,,,0.84,,,0.92,,,,,,108.85,,,, +42,2GSVB,43,GLN,,55.76,28.94,,,,,,,,33.96,,,,,,,7.15,4.35,,2.34,2.0,,,,,,,,,,,,,,,,2.59,,,,,,118.25,,,, +43,2GSVB,44,ASP,,54.08,40.8,,,,,,,,,,,,,,,6.94,4.44,,2.68,3.01,,,,,,,,,,,,,,,,,,,,,,119.45,,,, +44,2GSVB,45,GLN,,55.96,29.44,,,,,,,,34.49,,,,,,,8.71,4.36,,,,,,,,,,,,,,,,,,,2.43,,,,,,124.53,,,, +45,2GSVB,46,LEU,,55.8,43.12,,24.88,23.26,,,,,27.16,,,,,,,8.34,4.38,,1.62,1.8,0.93,0.85,,,,,,,,,,1.61,,,,,,,,,,120.62,,,, +46,2GSVB,47,THR,,62.77,68.39,,,,,,,,,,22.87,,,,,7.52,4.02,3.42,,,,,,,,,,,,,,,,,,1.23,,,,,,119.59,,,, +47,2GSVB,48,LYS,,56.88,32.83,29.27,,,42.2,,,,25.21,,,,,,,8.49,4.13,,2.0,1.78,,,,,,,,3.02,2.67,,,,,,,1.59,1.63,,,,,125.99,,,, +48,2GSVB,49,ASN,,56.54,38.34,,,,,,,,,,,,,,,8.94,4.16,,2.47,2.67,,,,,,,,,,,,,,,,,,,,,,122.07,,,, +49,2GSVB,50,ALA,,55.24,19.22,,,,,,,,,,,,,,,8.63,3.83,1.44,,,,,,,,,,,,,,,,,,,,,,,,119.45,,,, +50,2GSVB,51,VAL,,65.37,31.59,,,,,,,,,21.24,22.44,,,,,6.99,3.58,2.13,,,,,,,,,,,,,,,0.83,,,1.004,,,,,,117.66,,,, +51,2GSVB,52,VAL,,68.18,31.57,,,,,,,,,22.39,22.9,,,,,7.61,3.16,2.01,,,,,,,,,,,,,,,0.75,,,0.9,,,,,,120.65,,,, +52,2GSVB,53,LEU,,58.05,41.25,,24.6,24.77,,,,,,,,,,,,7.84,3.77,,1.45,1.57,0.83,0.75,,,,,,,,,,,,,,,,,,,,116.13,,,, +53,2GSVB,54,LYS,,58.55,31.64,28.18,,,42.0,,,,24.4,,,,,,,7.31,3.94,,1.92,1.74,,1.67,,,1.76,,,3.01,,,,,,,,1.33,,,,,,119.05,,,, +54,2GSVB,55,ARG,,60.7,30.87,,,,,,,,27.43,,,,,,,7.88,3.93,,,,,,,,,,,,,,,,,,,,,,,,,117.86,,,, +55,2GSVB,56,ILE,,65.58,37.56,,14.18,,,,,,,29.33,18.92,,,,,7.65,3.24,1.73,,,0.61,,,,,,,,,,,,,1.94,,0.63,,,,,,118.03,,,, +56,2GSVB,57,GLN,,60.07,27.25,,,,,,,,34.75,,,,,,,8.52,3.77,,,,,,,,,,,,,,,,,,,2.5,,,,,,120.06,,,, +57,2GSVB,58,HIS,,56.44,28.6,,,,,,,,,,,,,,,8.52,4.282,,,,,,,,,,,,,,,,,,,,,,,,,118.32,,,, +58,2GSVB,59,LEU,,58.43,39.67,,21.4,26.4,,,,,26.05,,,,,,,7.67,3.34,,-0.06,1.62,0.4,-0.12,,,,,,,,,,0.9,,,,,,,,,,123.43,,,, +59,2GSVB,60,ASP,,59.29,42.47,,,,,,,,,,,,,,,8.49,3.53,,1.18,2.32,,,,,,,,,,,,,,,,,,,,,,120.62,,,, +60,2GSVB,61,GLU,,59.46,29.58,,,,,,,,36.44,,,,,,,8.41,4.19,,2.38,,,,,,,,,,,,,,,,,2.2,2.54,,,,,118.91,,,, +61,2GSVB,62,ALA,,55.54,21.73,,,,,,,,,,,,,,,8.39,3.88,1.81,,,,,,,,,,,,,,,,,,,,,,,,121.94,,,, +62,2GSVB,63,TYR,,62.12,38.68,,133.4,,,117.9,,,,,,,,,,9.0,3.69,,3.73,2.94,6.95,,,,,,6.68,,,,,,,,,,,,,,,118.96,,,, +63,2GSVB,64,ASN,,56.51,38.12,,,,,,,,,,,,,,,8.28,4.18,,2.47,2.67,,,,,,,,,,,,,,,,,,,,,,117.64,,,, +64,2GSVB,65,LYS,,59.93,32.53,,,,,,,,26.02,,,,,,,8.19,4.0,,1.95,,,,,,,,,,,,,,,,,,,,,,,120.65,,,, +65,2GSVB,66,VAL,,65.86,32.21,,,,,,,,,22.3,25.43,,,,,8.46,3.67,1.95,,,,,,,,,,,,,,,0.83,,,1.14,,,,,,120.82,,,, +66,2GSVB,67,LYS,,59.58,32.36,29.92,,,,,,,24.89,,,,,,,8.52,3.56,,1.48,1.75,,1.63,,,,,,,,,,,,,,1.34,1.23,,,,,120.74,,,, +67,2GSVB,68,ARG,,57.56,30.65,43.6,,,,,,,27.4,,,,,,,7.46,4.2,,1.8,1.9,,3.2,,,,,,,,,,,,,,1.71,1.78,,,,,116.25,,,, +68,2GSVB,69,GLY,,45.68,,,,,,,,,,,,,,,,7.67,3.96,,,,,,,,,,,,,,,,,,,,,,,,,107.37,,,, +69,2GSVB,70,GLU,,56.31,30.39,,,,,,,,36.11,,,,,,,8.15,4.32,,2.08,2.24,,,,,,,,,,,,,,,,2.08,2.26,,,,,120.29,,,, +70,2GSVB,71,SER,,58.57,63.84,,,,,,,,,,,,,,,8.25,4.41,,3.89,3.85,,,,,,,,,,,,,,,,,,,,,,116.97,,,, +71,2GSVB,72,LYS,,56.69,32.82,28.97,,,42.29,,,,24.66,,,,,,,8.32,4.265,,1.76,1.84,,1.67,,,,,,,,,,,,,,1.39,1.44,,,,,123.14,,,, +72,2GSVB,73,LEU,,55.21,42.23,,24.86,23.41,,,,,26.88,,,,,,,8.07,4.25,,1.49,1.57,0.88,0.82,,,,,,,,,,1.55,,,,,,,,,,122.39,,,, +73,2GSVB,74,GLU,,56.28,30.46,,,,,,,,36.06,,,,,,,8.13,4.18,,1.87,,,,,,,,,,,,,,,,,2.15,2.19,,,,,121.43,,,, +74,2GSVB,75,HIS,,55.48,29.42,,,,,,,,,,,,,,,8.41,4.64,,3.21,,,,,,,,,,,,,,,,,,,,,,,119.47,,,, +75,2GSVB,76,HIS,,57.15,29.71,,,,,,,,,,,,,,,8.3,4.45,,3.126,3.239,,,,,,,,,,,,,,,,,,,,,,125.5,,,, diff --git a/train_model/test_targets/2GT8A.csv b/train_model/test_targets/2GT8A.csv index aba7bf5..bf186b4 100644 --- a/train_model/test_targets/2GT8A.csv +++ b/train_model/test_targets/2GT8A.csv @@ -1,299 +1,193 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2GT8A,PHE,3,,,,,, -2GT8A,ARG,4,,,,,, -2GT8A,LYS,5,,,,,, -2GT8A,MET,6,,4.42,,,, -2GT8A,ALA,7,8.12,4.23,,52.37,19.41, -2GT8A,PHE,8,,4.85,,55.62,39.51, -2GT8A,PRO,9,,4.51,176.62,63.55,31.51, -2GT8A,SER,10,8.39,4.33,,59.49,,115.24 -2GT8A,GLY,11,,,,,, -2GT8A,LYS,12,,4.13,177.96,58.14,32.86, -2GT8A,VAL,13,7.86,3.69,177.71,65.46,31.71,117.95 -2GT8A,GLU,14,9.35,3.72,178.82,61.16,29.16,122.45 -2GT8A,GLY,15,7.79,,174.36,46.15,,104.09 -2GT8A,CYS,16,8.08,4.51,173.47,58.29,29.05,115.93 -2GT8A,MET,17,7.3,5.59,176.86,53.91,30.42,117.83 -2GT8A,VAL,18,8.76,5.03,174.35,58.98,,115.34 -2GT8A,GLN,19,8.66,4.99,174.54,55.2,32.48,119.18 -2GT8A,VAL,20,9.07,4.67,174.03,61.69,34.06,124.61 -2GT8A,THR,21,9.16,5.5,174.03,61.18,71.27,123.27 -2GT8A,CYS,22,8.83,4.64,174.36,58.61,28.37,127.43 -2GT8A,GLY,23,9.26,,174.7,47.09,,119.85 -2GT8A,THR,24,8.73,4.36,174.43,61.59,,117.48 -2GT8A,THR,25,8.17,4.53,171.92,62.94,69.67,122.25 -2GT8A,THR,26,8.51,5.46,173.17,61.19,71.2,123.37 -2GT8A,LEU,27,9.11,4.89,174.89,53.96,42.68,122.92 -2GT8A,ASN,28,7.79,5.32,172.49,53.84,41.0,115.75 -2GT8A,GLY,29,8.35,,170.51,44.03,,101.85 -2GT8A,LEU,30,8.75,5.14,178.59,53.17,46.56,122.21 -2GT8A,TRP,31,8.95,5.83,174.31,53.67,31.5,127.5 -2GT8A,LEU,32,8.9,4.55,176.47,52.56,45.06,126.6 -2GT8A,ASP,33,8.95,4.08,174.98,57.02,39.44,124.16 -2GT8A,ASP,34,8.28,4.98,,53.27,39.49, -2GT8A,THR,35,8.45,5.18,,62.22,71.96,115.72 -2GT8A,VAL,36,9.23,5.13,173.96,60.18,33.63,125.37 -2GT8A,TYR,37,9.38,5.29,,56.05,40.83,126.59 -2GT8A,CYS,38,8.81,5.16,169.57,55.94,29.2,116.82 -2GT8A,PRO,39,,4.04,,63.96,30.14, -2GT8A,ARG,40,8.3,4.19,,58.57,29.36,121.88 -2GT8A,HIS,41,8.2,5.06,175.77,58.68,28.42,128.07 -2GT8A,VAL,42,7.17,4.04,,63.99,32.15,123.19 -2GT8A,ILE,43,7.42,4.42,175.07,62.2,38.23,110.07 -2GT8A,CYS,44,8.0,4.54,176.39,58.1,29.42,120.45 -2GT8A,THR,45,9.28,4.58,175.52,61.17,71.4,115.81 -2GT8A,ALA,46,8.71,4.03,,55.53,18.03,123.01 -2GT8A,GLU,47,8.22,4.05,178.49,58.93,29.29, -2GT8A,ASP,48,7.65,4.42,176.7,56.31,41.86,119.75 -2GT8A,MET,49,7.32,4.24,176.67,56.18,31.81,113.6 -2GT8A,LEU,50,7.4,4.22,177.55,57.46,41.66,119.49 -2GT8A,ASN,51,7.69,4.77,,52.15,38.22,113.07 -2GT8A,PRO,52,,4.17,176.26,63.83,31.54, -2GT8A,ASN,53,8.38,4.88,175.4,51.16,37.0,121.83 -2GT8A,TYR,54,8.18,3.83,176.92,64.62,39.02,120.7 -2GT8A,GLU,55,8.68,3.96,178.5,60.81,28.97,117.48 -2GT8A,ASP,56,7.28,4.43,178.18,56.94,41.85,118.92 -2GT8A,LEU,57,8.21,3.97,180.25,57.6,42.66,117.97 -2GT8A,LEU,58,8.31,4.02,179.35,57.7,41.81, -2GT8A,ILE,59,7.41,4.1,176.87,63.46,38.09,116.75 -2GT8A,ARG,60,7.1,4.32,176.57,56.5,30.65,116.95 -2GT8A,LYS,61,7.7,4.37,174.59,53.67,32.82,119.14 -2GT8A,SER,62,8.25,4.78,175.23,56.68,66.03,114.41 -2GT8A,ASN,63,,4.4,176.48,57.07,37.49, -2GT8A,HIS,64,7.6,4.6,176.16,56.71,29.52,112.27 -2GT8A,SER,65,7.73,4.13,172.22,59.93,62.69,115.88 -2GT8A,PHE,66,7.08,4.85,173.39,56.66,,116.8 -2GT8A,LEU,67,8.91,4.81,175.65,53.69,43.46,125.73 -2GT8A,VAL,68,9.04,4.92,174.17,60.67,32.7,127.89 -2GT8A,GLN,69,8.86,4.88,173.68,54.42,32.57,126.23 -2GT8A,ALA,70,8.97,4.86,177.19,49.85,19.68,131.39 -2GT8A,GLY,71,9.01,,174.66,47.52,,115.25 -2GT8A,ASN,72,8.86,4.71,174.52,53.29,38.66,125.05 -2GT8A,VAL,73,7.84,4.19,174.13,61.92,33.92,120.71 -2GT8A,GLN,74,8.46,4.72,175.54,54.93,,125.87 -2GT8A,LEU,75,8.31,4.49,175.61,53.1,42.74,125.77 -2GT8A,ARG,76,8.36,4.21,175.01,56.3,30.93,124.23 -2GT8A,VAL,77,8.19,4.24,176.26,63.04,31.66,125.94 -2GT8A,ILE,78,9.19,4.55,175.76,60.66,38.96,120.45 -2GT8A,GLY,79,7.71,,171.18,46.18,,111.71 -2GT8A,HIS,80,8.27,5.46,172.37,55.42,32.68,115.75 -2GT8A,SER,81,8.44,4.53,171.19,57.67,65.38,112.6 -2GT8A,MET,82,8.93,5.08,174.63,55.24,36.28,121.55 -2GT8A,GLN,83,8.87,4.51,173.68,54.58,30.5,127.48 -2GT8A,ASN,84,9.26,4.16,174.77,55.94,37.5,124.65 -2GT8A,CYS,85,8.47,4.4,173.27,59.71,27.19,118.06 -2GT8A,LEU,86,8.58,4.99,176.46,53.42,44.17,120.39 -2GT8A,LEU,87,8.98,4.61,174.22,53.92,44.42,121.55 -2GT8A,ARG,88,8.55,4.6,175.53,54.19,31.21,121.41 -2GT8A,LEU,89,9.58,4.72,175.29,52.67,42.0,126.8 -2GT8A,LYS,90,8.44,4.92,,54.66,32.48,125.94 -2GT8A,VAL,91,8.7,5.59,175.92,58.58,35.2, -2GT8A,ASP,92,8.2,4.3,175.42,54.67,41.18,117.83 -2GT8A,THR,93,7.0,4.58,172.19,61.19,72.72,113.92 -2GT8A,SER,94,8.59,4.54,174.91,56.92,63.53, -2GT8A,ASN,95,8.24,3.35,,50.87,34.63,124.34 -2GT8A,PRO,96,,4.42,176.8,64.26,32.16, -2GT8A,LYS,97,7.5,4.33,175.27,54.56,31.19,118.33 -2GT8A,THR,98,7.0,3.91,172.33,63.27,71.19,118.05 -2GT8A,PRO,99,,4.77,176.09,61.94,32.16, -2GT8A,LYS,100,8.27,4.25,,58.28,31.73,120.74 -2GT8A,TYR,101,8.1,6.13,173.69,56.33,42.96,121.96 -2GT8A,LYS,102,8.91,4.3,173.87,54.77,36.91,118.12 -2GT8A,PHE,103,8.79,5.98,175.85,53.32,37.88, -2GT8A,VAL,104,8.53,4.69,173.3,59.66,,118.64 -2GT8A,ARG,105,8.44,5.15,,55.06,32.18,124.62 -2GT8A,ILE,106,8.26,4.76,172.88,60.18,41.21,123.37 -2GT8A,GLN,107,7.75,5.01,174.41,53.32,29.7,117.24 -2GT8A,PRO,108,,4.03,176.22,64.44,31.5, -2GT8A,GLY,109,8.36,,173.39,45.53,,110.83 -2GT8A,GLN,110,7.42,4.58,175.75,55.66,29.67,119.92 -2GT8A,THR,111,8.44,4.79,174.29,62.46,70.28,119.17 -2GT8A,PHE,112,8.91,4.99,172.46,55.79,39.79,120.43 -2GT8A,SER,113,8.46,5.02,172.29,57.68,64.99,114.89 -2GT8A,VAL,114,9.16,5.0,175.13,60.17,35.31,121.24 -2GT8A,LEU,115,8.14,5.15,175.01,53.17,,128.02 -2GT8A,ALA,116,8.85,4.28,176.24,52.68,19.32,131.89 -2GT8A,CYS,117,8.38,4.91,172.88,57.85,29.68, -2GT8A,TYR,118,8.25,4.92,175.79,56.18,39.8,123.37 -2GT8A,ASN,119,9.33,4.13,175.05,53.81,,125.97 -2GT8A,GLY,120,8.59,,173.22,45.4,,104.09 -2GT8A,SER,121,7.68,5.11,172.4,55.46,64.36,115.68 -2GT8A,PRO,122,,4.84,176.74,63.46,32.6, -2GT8A,SER,123,9.37,4.82,174.52,57.94,64.55,119.72 -2GT8A,GLY,124,7.67,,170.26,45.06,,108.17 -2GT8A,VAL,125,7.87,5.06,174.96,60.71,33.2,119.52 -2GT8A,TYR,126,8.81,4.39,,56.41,41.51,126.21 -2GT8A,GLN,127,8.52,4.72,175.46,55.47,30.02, -2GT8A,CYS,128,8.8,4.69,170.13,56.66,31.52,121.25 -2GT8A,ALA,129,7.53,4.42,176.9,51.23,22.12,117.02 -2GT8A,MET,130,9.13,4.35,177.51,56.67,33.01,119.6 -2GT8A,ARG,131,8.85,4.47,,55.87,31.81,123.88 -2GT8A,PRO,132,,4.02,175.48,65.65,31.67, -2GT8A,ASN,133,7.17,4.78,175.37,52.12,,111.6 -2GT8A,HIS,134,8.54,4.03,,60.53,26.52, -2GT8A,THR,135,7.29,5.06,,,, -2GT8A,ILE,136,8.11,4.56,175.26,60.44,42.5,117.5 -2GT8A,LYS,137,8.61,4.77,173.13,54.67,34.21,127.37 -2GT8A,GLY,138,8.63,,173.04,46.6,,113.94 -2GT8A,SER,139,,4.32,,60.03,62.87, -2GT8A,PHE,140,7.08,4.85,173.39,56.66,,116.8 -2GT8A,LEU,141,5.86,3.99,176.37,54.19,,118.85 -2GT8A,ASN,142,7.37,4.49,177.22,54.78,37.18,120.47 -2GT8A,GLY,143,9.76,,174.84,46.6,,113.28 -2GT8A,SER,144,7.83,5.04,174.08,57.18,,114.58 -2GT8A,CYS,145,8.11,5.22,176.03,61.06,28.09,121.45 -2GT8A,GLY,146,8.79,,172.36,45.45,,118.97 -2GT8A,SER,147,8.28,4.66,177.11,61.95,63.76,114.72 -2GT8A,VAL,148,9.0,5.57,174.7,59.59,35.96,114.77 -2GT8A,GLY,149,9.55,,174.66,44.44,,106.44 -2GT8A,PHE,150,9.42,5.8,172.81,56.66,41.95,119.41 -2GT8A,ASN,151,8.47,5.12,173.53,53.16,43.68,116.12 -2GT8A,ILE,152,8.93,4.63,174.59,60.81,38.7,121.55 -2GT8A,ASP,153,8.38,4.85,175.51,52.95,42.66,128.42 -2GT8A,TYR,154,8.78,3.99,174.2,60.69,36.18,121.96 -2GT8A,ASP,155,8.42,4.4,174.2,53.9,40.99,119.53 -2GT8A,CYS,156,7.92,4.6,173.59,57.33,29.18,118.56 -2GT8A,VAL,157,9.05,4.08,,62.16,32.32,129.76 -2GT8A,SER,158,9.08,5.16,,56.18,63.06,124.67 -2GT8A,PHE,159,9.25,5.04,175.86,59.93,40.85,125.37 -2GT8A,CYS,160,9.08,6.0,173.1,55.04,33.65,116.8 -2GT8A,TYR,161,7.7,5.55,172.16,58.32,44.67,126.18 -2GT8A,MET,162,8.58,4.87,,54.73,36.97,127.59 -2GT8A,HIS,163,9.2,4.23,,58.58,33.37, -2GT8A,HIS,164,8.58,4.93,174.69,59.32,37.08,123.78 -2GT8A,MET,165,8.15,5.02,173.13,54.66,,113.92 -2GT8A,GLU,166,8.77,4.91,175.66,55.42,30.91,125.02 -2GT8A,LEU,167,8.89,4.68,,53.42,40.49,127.1 -2GT8A,PRO,168,,4.45,179.46,64.62,32.08, -2GT8A,THR,169,6.98,4.18,175.3,62.07,,121.46 -2GT8A,GLY,170,8.3,,173.63,46.19,,109.56 -2GT8A,VAL,171,6.4,4.63,173.62,59.69,34.24,111.78 -2GT8A,HIS,172,8.65,5.46,,57.03,35.65,118.75 -2GT8A,ALA,173,9.41,5.4,177.05,50.41,23.39,125.16 -2GT8A,GLY,174,9.8,,170.32,46.26,,110.27 -2GT8A,THR,175,8.04,4.6,173.99,59.15,73.17,105.73 -2GT8A,ASP,176,7.24,4.55,178.28,53.18,40.45,117.35 -2GT8A,LEU,177,9.18,3.83,175.64,52.67,36.03,123.93 -2GT8A,GLU,178,7.63,4.16,176.93,55.96,,113.77 -2GT8A,GLY,179,7.59,,173.01,46.46,, -2GT8A,LYS,180,8.28,4.51,173.01,54.66,32.02,121.88 -2GT8A,PHE,181,9.3,3.82,,61.11,39.03,126.56 -2GT8A,TYR,182,8.83,4.53,175.79,59.44,38.39,122.35 -2GT8A,GLY,183,8.29,,172.14,44.93,,111.8 -2GT8A,PRO,184,,4.48,175.31,63.26,29.93, -2GT8A,PHE,185,6.78,4.34,172.71,57.76,40.95,120.18 -2GT8A,VAL,186,7.68,3.93,,59.68,35.11,112.3 -2GT8A,ASP,187,8.49,4.89,174.42,52.16,37.94,120.54 -2GT8A,ARG,188,7.81,4.59,174.7,55.4,32.61,117.62 -2GT8A,GLN,189,8.46,4.38,175.54,56.61,29.21,120.97 -2GT8A,THR,190,8.06,4.37,173.98,61.86,,115.53 -2GT8A,ALA,191,8.3,4.34,177.19,52.93,19.18,125.69 -2GT8A,GLN,192,8.22,4.33,175.47,55.87,29.74,119.3 -2GT8A,ALA,193,8.31,4.3,177.19,52.59,19.24,125.57 -2GT8A,ALA,194,8.25,4.35,177.17,52.81,19.26,123.53 -2GT8A,GLY,195,8.35,,,,, -2GT8A,THR,196,8.0,4.38,,,, -2GT8A,ASP,197,8.46,4.71,,,, -2GT8A,THR,198,8.1,4.42,,,, -2GT8A,THR,199,7.83,4.16,,,, -2GT8A,ILE,200,,,,,, -2GT8A,THR,201,,,,,, -2GT8A,LEU,202,9.11,4.89,174.89,53.96,42.68,122.92 -2GT8A,ASN,203,,,,,, -2GT8A,VAL,204,,,,,, -2GT8A,LEU,205,8.14,5.15,175.01,53.17,,128.02 -2GT8A,ALA,206,,,,,, -2GT8A,TRP,207,8.95,5.83,174.31,53.67,31.5,127.5 -2GT8A,LEU,208,,,,,, -2GT8A,TYR,209,,,,,, -2GT8A,ALA,210,,,,,, -2GT8A,ALA,211,,,,,, -2GT8A,VAL,212,,,,,, -2GT8A,ILE,213,,,,,, -2GT8A,ASN,214,,,,,, -2GT8A,GLY,215,,,,,, -2GT8A,ASP,216,,,,,, -2GT8A,ARG,217,,,,,, -2GT8A,TRP,218,8.95,5.83,174.31,53.67,31.5,127.5 -2GT8A,PHE,219,,,,,, -2GT8A,LEU,220,5.86,3.99,176.37,54.19,,118.85 -2GT8A,ASN,221,,,,,, -2GT8A,ARG,222,,,,,, -2GT8A,PHE,223,,,,,, -2GT8A,THR,224,,,,,, -2GT8A,THR,225,,,,,, -2GT8A,THR,226,8.51,5.46,173.17,61.19,71.2,123.37 -2GT8A,LEU,227,9.11,4.89,174.89,53.96,42.68,122.92 -2GT8A,ASN,228,,,,,, -2GT8A,ASP,229,,,,,, -2GT8A,PHE,230,,,,,, -2GT8A,ASN,231,,,,,, -2GT8A,LEU,232,,,,,, -2GT8A,VAL,233,,,,,, -2GT8A,ALA,234,,,,,, -2GT8A,MET,235,,,,,, -2GT8A,LYS,236,,,,,, -2GT8A,TYR,237,,,,,, -2GT8A,ASN,238,,,,,, -2GT8A,TYR,239,8.18,3.83,176.92,64.62,39.02,120.7 -2GT8A,GLU,240,,,,,, -2GT8A,PRO,241,,,,,, -2GT8A,LEU,242,,,,,, -2GT8A,THR,243,,,,,, -2GT8A,GLN,244,,,,,, -2GT8A,ASP,245,,,,,, -2GT8A,HIS,246,,,,,, -2GT8A,VAL,247,,,,,, -2GT8A,ASP,248,,,,,, -2GT8A,ILE,249,,,,,, -2GT8A,LEU,250,,,,,, -2GT8A,GLY,251,,,,,, -2GT8A,PRO,252,,,,,, -2GT8A,LEU,253,,,,,, -2GT8A,SER,254,,,,,, -2GT8A,ALA,255,,,,,, -2GT8A,GLN,256,,,,,, -2GT8A,THR,257,,,,,, -2GT8A,GLY,258,,,,,, -2GT8A,ILE,259,,,,,, -2GT8A,ALA,260,,,,,, -2GT8A,VAL,261,,,,,, -2GT8A,LEU,262,,,,,, -2GT8A,ASP,263,,,,,, -2GT8A,MET,264,,,,,, -2GT8A,CYS,265,,,,,, -2GT8A,ALA,266,,,,,, -2GT8A,ALA,267,,,,,, -2GT8A,LEU,268,,,,,, -2GT8A,LYS,269,,,,,, -2GT8A,GLU,270,,,,,, -2GT8A,LEU,271,,,,,, -2GT8A,LEU,272,,,,,, -2GT8A,GLN,273,,,,,, -2GT8A,ASN,274,,,,,, -2GT8A,GLY,275,,,,,, -2GT8A,MET,276,,,,,, -2GT8A,ASN,277,,,,,, -2GT8A,GLY,278,,,,,, -2GT8A,ARG,279,,,,,, -2GT8A,THR,280,,,,,, -2GT8A,ILE,281,,,,,, -2GT8A,LEU,282,,,,,, -2GT8A,GLY,283,,,,,, -2GT8A,SER,284,,,,,, -2GT8A,THR,285,,,,,, -2GT8A,ILE,286,,,,,, -2GT8A,LEU,287,,,,,, -2GT8A,GLU,288,,,,,, -2GT8A,ASP,289,,,,,, -2GT8A,GLU,290,,,,,, -2GT8A,PHE,291,,,,,, -2GT8A,THR,292,,,,,, -2GT8A,PRO,293,,,,,, -2GT8A,PHE,294,,,,,, -2GT8A,ASP,295,,,,,, -2GT8A,VAL,296,,,,,, -2GT8A,VAL,297,,,,,, -2GT8A,ARG,298,,,,,, -2GT8A,GLN,299,,,,,, -2GT8A,CYS,300,8.8,4.69,170.13,56.66,31.52,121.25 +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,2GT8A,6,MET,176.827,55.5,33.38,,,,17.19,,,,31.857,,,,,,,,4.416,,1.947,,,,,,,2.045,,,,,,,,,,2.505,,,,,,,,,, +1,2GT8A,7,ALA,,52.412,19.453,,,,,,,,,,,,,,,8.116,4.231,1.241,,,,,,,,,,,,,,,,,,,,,,,,120.732,,,, +2,2GT8A,8,PHE,,55.664,39.55,,,,,,,,,,,,,,,,4.85,,2.895,3.134,,,,,,,,,,,,,,,,,,,,,,,,,, +3,2GT8A,9,PRO,176.854,63.596,31.55,50.683,,,,,,,27.487,,,,,,,,4.507,,1.983,2.23,,3.425,,,3.742,,,,,,,,,,,1.967,,,,,,,,,, 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+189,2GT8A,197,ASP,176.391,54.715,41.174,,,,,,,,,,,,,,,8.458,4.708,,2.745,2.658,,,,,,,,,,,,,,,,,,,,,,123.29,,,, +190,2GT8A,198,THR,174.157,61.732,69.97,,,,,,,,,,21.352,,,,,8.104,4.419,4.306,,,,,,,,,,,,,,,,,,1.193,,,,,,114.808,,,, +191,2GT8A,199,THR,179.273,63.676,70.71,,,,,,,,,,21.82,,,,,7.834,4.155,4.234,,,,,,,,,,,,,,,,,,1.172,,,,,,122.191,,,, diff --git a/train_model/test_targets/2GYKE.csv b/train_model/test_targets/2GYKE.csv index a31f6fc..1c7a8bc 100644 --- a/train_model/test_targets/2GYKE.csv +++ b/train_model/test_targets/2GYKE.csv @@ -1,84 +1,87 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2GYKE,LEU,3,8.48,4.45,,54.165,40.925,124.10499999999999 -2GYKE,LYS,4,7.855,4.355,,54.95,33.04,121.42 -2GYKE,HIS,5,8.805,4.734999999999999,,56.97,29.990000000000002,115.11 -2GYKE,SER,6,7.994999999999999,4.77,,57.205,65.205,113.005 -2GYKE,ILE,7,9.375,4.12,,65.2,36.58,126.3 -2GYKE,SER,8,7.5649999999999995,4.8100000000000005,,58.565,63.004999999999995,112.21000000000001 -2GYKE,ASP,9,7.945,4.84,,54.519999999999996,42.525,117.84 -2GYKE,TYR,10,8.31,4.95,,58.269999999999996,39.99,119.75999999999999 -2GYKE,THR,11,8.96,5.045,,60.555,70.37,111.52000000000001 -2GYKE,GLU,12,9.344999999999999,2.455,,60.015,28.935000000000002,123.69 -2GYKE,ALA,13,8.43,4.115,,54.835,17.975,118.41499999999999 -2GYKE,GLU,14,8.04,4.165,,58.465,31.18,118.86 -2GYKE,PHE,15,8.805,3.925,,62.055,40.32,123.25999999999999 -2GYKE,LEU,16,9.085,3.97,,57.94,40.754999999999995,119.285 -2GYKE,GLN,17,7.96,4.09,,58.894999999999996,27.365,121.92500000000001 -2GYKE,LEU,18,7.555,4.1,,58.59,40.505,122.93 -2GYKE,VAL,19,8.280000000000001,3.18,,66.815,31.75,117.355 -2GYKE,THR,20,8.745000000000001,3.74,,67.61500000000001,68.6,117.955 -2GYKE,THR,21,8.155000000000001,3.92,,67.83500000000001,68.64500000000001,118.91 -2GYKE,ILE,22,7.765,3.44,,65.515,37.995,119.46 -2GYKE,CYS,23,8.92,3.795,,64.065,26.759999999999998,119.365 -2GYKE,ASN,24,7.955,4.699999999999999,,52.47,38.22,113.5 -2GYKE,ALA,25,8.375,3.965,,52.43,16.125,124.28999999999999 -2GYKE,ASP,26,8.504999999999999,4.925000000000001,,53.035,39.88,119.34 -2GYKE,THR,27,8.51,4.7,,59.379999999999995,71.12,107.805 -2GYKE,SER,28,9.095,4.535,,59.370000000000005,63.475,115.56 -2GYKE,SER,29,7.515000000000001,4.74,,56.8,66.1,112.025 -2GYKE,GLU,30,9.094999999999999,4.14,,58.66,29.975,125.405 -2GYKE,GLU,31,8.84,3.995,,59.629999999999995,28.755000000000003,118.505 -2GYKE,GLU,32,7.945,4.0600000000000005,,58.765,30.104999999999997,118.945 -2GYKE,LEU,33,7.425000000000001,4.18,,58.12,40.36,120.38 -2GYKE,VAL,34,8.290000000000001,3.72,,67.095,31.41,119.315 -2GYKE,LYS,35,8.06,4.16,,59.644999999999996,31.96,120.7 -2GYKE,LEU,36,8.29,4.234999999999999,,58.010000000000005,41.65,118.985 -2GYKE,VAL,37,8.55,3.5300000000000002,,67.6,31.325000000000003,121.35 -2GYKE,THR,38,8.765,4.17,,67.25999999999999,68.69,117.285 -2GYKE,HIS,39,8.36,4.6,,59.775,28.405,121.22 -2GYKE,PHE,40,9.09,3.875,,62.445,38.455,119.76499999999999 -2GYKE,GLU,41,8.805,3.65,,60.64,29.555,121.33500000000001 -2GYKE,GLU,42,8.495,4.029999999999999,,58.55,29.64,119.89 -2GYKE,MET,43,8.815,4.515,,55.54,35.955,113.985 -2GYKE,THR,44,7.92,3.545,,65.325,69.435,105.09 -2GYKE,GLU,45,7.405,3.89,,57.3,28.759999999999998,110.92 -2GYKE,HIS,46,7.4350000000000005,3.02,,55.370000000000005,31.33,119.295 -2GYKE,PRO,47,,4.26,,64.635,31.77, -2GYKE,SER,48,11.120000000000001,4.5649999999999995,,60.025,63.065,117.805 -2GYKE,GLY,49,8.129999999999999,,,46.9,,106.97 -2GYKE,SER,50,,,,,, -2GYKE,ALA,51,,,,,, -2GYKE,LEU,52,,,,,, -2GYKE,ILE,53,6.8,3.51,,61.795,39.34,110.35 -2GYKE,TYR,54,7.375,4.28,,60.455,40.81,114.97 -2GYKE,TYR,55,8.754999999999999,4.91,,55.765,39.26,116.16 -2GYKE,PRO,56,,4.390000000000001,,62.495000000000005,31.68, -2GYKE,LYS,57,8.77,4.34,,54.995000000000005,32.35,121.83500000000001 -2GYKE,GLU,58,8.68,4.085,,58.31,28.86,122.695 -2GYKE,GLY,59,8.934999999999999,,,44.875,,114.1 -2GYKE,ASP,60,8.09,4.74,,53.89,40.265,121.38499999999999 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+74,2GYKE,75,ARG,,59.38,27.44,,,,,,,,34.35,,,,,,,9.1,3.33,,2.36,2.82,,,,,,,,,,,,,,,,,,,,,,119.45,,,, +75,2GYKE,76,ALA,,53.43,16.35,,,,,,,,,,,,,,,7.72,4.21,1.54,,,,,,,,,,,,,,,,,,,,,,,,120.72,,,, +76,2GYKE,77,ALA,,52.39,16.71,,,,,,,,,,,,,,,8.09,4.18,1.46,,,,,,,,,,,,,,,,,,,,,,,,120.83,,,, +77,2GYKE,78,ASN,,51.6,37.39,,,,,,,,,,,,,,,7.12,4.56,,2.38,1.39,,,,,,,,,,,,,,,,,,,,,,114.01,,,, +78,2GYKE,79,GLY,,45.37,,,,,,,,,,,,,,,,7.65,3.9,,,,,,,,,,,,,,,,,,,,,,,,,108.69,,,, +79,2GYKE,80,LYS,,52.76,32.29,27.55,,,40.59,,,,23.58,,,,,,,8.11,4.59,,2.18,2.03,,1.7,,,1.46,,,3.22,3.22,,,,,,,1.34,1.17,,,,,118.52,,,, +80,2GYKE,81,SER,,57.45,62.41,,,,,,,,,,,,,,,8.7,4.15,,3.99,4.01,,,,,,,,,,,,,,,,,,,,,,118.29,,,, +81,2GYKE,82,GLY,,41.13,,,,,,,,,,,,,,,,8.37,3.9349999999999996,,,,,,,,,,,,,,,,,,,,,,,,,109.62,,,, +82,2GYKE,83,PHE,,57.07,38.29,,,,,,,,,,,,,,,7.83,4.73,,3.72,12.72,7.47,7.47,,,,,6.66,6.66,,,,,,,,,,,,,,116.44,,,, +83,2GYKE,84,LYS,,55.53,31.13,28.15,,,40.42,,,,22.87,,,,,,,8.65,4.25,,1.99,1.53,,1.76,,,1.76,,,3.04,3.04,,,,,,,1.53,1.5,,,,,124.19,,,, +84,2GYKE,85,GLN,,54.83,28.38,,,,,,,,32.36,,,,,,,8.78,4.37,,2.25,2.14,,,,,,,,,,,,,,,,2.56,2.56,,,,,126.04,,,, +85,2GYKE,86,GLY,,44.45,,,,,,,,,,,,,,,,8.14,3.89,,,,,,,,,,,,,,,,,,,,,,,,,117.25,,,, diff --git a/train_model/test_targets/2H61H.csv b/train_model/test_targets/2H61H.csv index 5fc335f..05cf27b 100644 --- a/train_model/test_targets/2H61H.csv +++ b/train_model/test_targets/2H61H.csv @@ -1,91 +1,90 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2H61H,MET,0,,,175.98,54.73,, -2H61H,SER,1,9.87,4.6850000000000005,174.55,57.44,65.32,121.39 -2H61H,GLU,2,9.195,4.125,179.73,59.7,29.02,119.47999999999999 -2H61H,LEU,3,8.715,4.17,177.77,57.959999999999994,42.34,120.19 -2H61H,GLU,4,8.195,3.9400000000000004,179.02,59.655,29.615,119.32 -2H61H,LYS,5,8.69,3.91,179.73,59.985,32.695,116.52000000000001 -2H61H,ALA,6,7.99,4.25,178.84,55.135000000000005,18.07,123.255 -2H61H,MET,7,8.02,3.91,178.3,60.595,33.07,116.50999999999999 -2H61H,VAL,8,8.065000000000001,3.585,177.77,66.87,31.560000000000002,116.69 -2H61H,ALA,9,8.105,4.33,180.27,55.459999999999994,18.34,122.45 -2H61H,LEU,10,7.985,4.08,178.66,58.625,42.075,116.605 -2H61H,ILE,11,7.43,3.535,178.3,65.64,38.555,117.51 -2H61H,ASP,12,8.895,4.535,179.91,57.765,40.72,121.135 -2H61H,VAL,13,8.91,4.0,177.23,66.36500000000001,31.115000000000002,120.445 -2H61H,PHE,14,7.765,3.4749999999999996,177.95,62.87,38.825,119.35 -2H61H,HIS,15,8.245000000000001,4.675,178.13,58.35,28.75,116.145 -2H61H,GLN,16,8.375,3.92,177.95,58.58,28.11,120.93 -2H61H,TYR,17,7.29,4.0600000000000005,176.16,60.97,40.125,114.905 -2H61H,SER,18,8.84,3.6,177.77,61.629999999999995,,114.645 -2H61H,GLY,19,7.5600000000000005,,173.48,45.55,,109.365 -2H61H,ARG,20,7.06,3.95,177.41,59.61,30.855,120.47 -2H61H,GLU,21,9.4,4.63,,54.57,35.2,115.48 -2H61H,GLY,22,,,,,, -2H61H,ASP,23,,,,,, -2H61H,LYS,24,,4.37,175.8,57.75,31.55, -2H61H,HIS,25,9.350000000000001,4.94,173.48,54.64,31.27,118.375 -2H61H,LYS,26,7.055,5.045,174.91,55.31,39.06,113.97999999999999 -2H61H,LEU,27,9.504999999999999,5.08,175.8,52.525000000000006,43.61,125.38499999999999 -2H61H,LYS,28,9.75,4.65,177.77,54.985,32.894999999999996,123.91499999999999 -2H61H,LYS,29,9.03,3.66,177.77,62.395,32.035,121.32 -2H61H,SER,30,8.08,4.08,177.23,61.08,61.25,110.38499999999999 -2H61H,GLU,31,6.59,4.23,177.95,58.67,31.25,122.9 -2H61H,LEU,32,8.425,3.915,177.41,57.44,41.865,119.49000000000001 -2H61H,LYS,33,8.31,3.63,177.23,60.18,32.42,117.76 -2H61H,GLU,34,7.295,4.01,177.95,59.235,29.23,115.85 -2H61H,LEU,35,7.904999999999999,2.63,179.2,59.519999999999996,41.805,122.69 -2H61H,ILE,36,8.370000000000001,3.4050000000000002,178.3,66.125,38.355000000000004,120.33 -2H61H,ASN,37,8.27,4.52,177.41,54.85,37.295,116.945 -2H61H,ASN,38,8.195,4.8100000000000005,176.88,54.895,40.455,113.86 -2H61H,GLU,39,8.49,5.050000000000001,178.13,54.895,30.8,113.06 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-2H61H,LYS,55,7.52,4.145,179.38,58.67,31.885,119.57 -2H61H,VAL,56,8.11,3.8949999999999996,178.48,66.53999999999999,31.560000000000002,120.74000000000001 -2H61H,MET,57,8.37,4.210000000000001,177.41,57.635000000000005,30.59,117.9 -2H61H,GLU,58,8.0,4.045,180.45,59.19,29.615,117.0 -2H61H,THR,59,7.625,4.085,177.23,65.175,69.27,111.88 -2H61H,LEU,60,7.574999999999999,4.345000000000001,177.95,55.504999999999995,43.379999999999995,118.995 -2H61H,ASP,61,,,,,, -2H61H,ASN,62,,,,,, -2H61H,ASP,63,,,,,, -2H61H,GLY,64,7.59,,175.27,47.44,,108.33500000000001 -2H61H,ASP,65,8.34,4.52,177.41,53.625,40.12,120.1 -2H61H,GLY,66,10.195,,172.77,45.595,,112.98 -2H61H,GLU,67,7.904999999999999,4.79,175.09,54.85,34.25,118.015 -2H61H,CYS,68,9.455,5.74,174.91,56.870000000000005,27.345,123.63 -2H61H,ASP,69,9.73,5.135,175.63,52.72,40.305,130.825 -2H61H,PHE,70,8.879999999999999,3.9000000000000004,176.52,63.14,38.735,117.945 -2H61H,GLN,71,7.92,3.71,179.73,59.760000000000005,28.17,118.16499999999999 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+16,2H61H,18,TYR,,61.0,40.4,,131.0,131.0,,117.8,,117.8,,,,,,,,7.24,4.07,,2.46,2.65,7.35,7.35,,,,,6.71,6.71,,,,,,,,,,,,,,116.0,,,, +17,2H61H,19,SER,,61.7,61.0,,,,,,,,,,,,,,,9.01,3.62,,2.27,3.1,,,,,,,,,,,,,,,,,,,,,,115.8,,,, +18,2H61H,20,GLY,,45.7,,,,,,,,,,,,,,,,7.64,3.955,,,,,,,,,,,,,,,,,,,,,,,,,110.6,,,, +19,2H61H,21,ARG,,59.8,31.0,44.0,,,,,,,28.1,,,,,,,7.1,3.95,,1.98,2.14,,3.27,,,3.27,,,,,,,,,,,1.64,1.83,,,,,121.5,,,, +20,2H61H,22,GLU,,54.9,30.9,,,,,,,,36.4,,,,,,,9.4,4.63,,2.02,2.16,,,,,,,,,,,,,,,,2.03,2.18,,,,,116.7,,,, +21,2H61H,25,LYS,,57.9,31.7,28.9,,,,,,,25.1,,,,,,,,4.37,,1.57,1.76,,1.64,,,1.64,,,2.98,2.98,,,,,,,1.33,1.33,,,,,,,,, +22,2H61H,26,HIS,,55.4,30.7,,,,,,,,,,,,,,,9.48,4.9,,3.29,3.67,,,,,,,,,,,,,,,,,,,,,,118.9,,,, +23,2H61H,27,LYS,,55.4,39.2,29.8,,,42.5,,,,26.0,,,,,,,7.07,5.1,,1.62,1.7,,1.44,,,1.44,,,2.98,2.98,,,,,,,1.21,1.35,,,,,115.3,,,, +24,2H61H,28,LEU,,52.6,43.9,,24.9,28.0,,,,,25.6,,,,,,,9.53,5.08,,1.2,2.0,0.28,0.74,,,,,,,,,,1.23,,,,,,,,,,126.3,,,, 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+33,2H61H,37,ILE,,66.4,38.5,,14.0,,,,,,,30.1,17.0,,,,,8.4,3.37,1.78,,,0.69,,,,,,,,,,,,,0.99,1.85,0.93,,,,,,121.2,,,, +34,2H61H,38,ASN,,55.1,37.6,,,,,,,,,,,,,,,8.26,4.52,,2.79,2.79,,,7.09,7.45,,,,,,,,,,,,,,,,,,117.9,107.5,,, +35,2H61H,39,ASN,,55.1,40.7,,,,,,,,,,,,,,,8.17,4.82,,2.79,3.24,,,7.12,7.99,,,,,,,,,,,,,,,,,,114.8,114.0,,, +36,2H61H,40,GLU,,55.1,31.0,,,,,,,,34.6,,,,,,,8.49,5.07,,1.87,2.53,,,,,,,,,,,,,,,,2.32,2.42,,,,,114.0,,,, +37,2H61H,41,LEU,,53.9,42.6,,25.3,26.8,,,,,26.8,,,,,,,7.59,5.37,,2.01,2.05,0.96,0.96,,,,,,,,,,1.55,,,,,,,,,,120.5,,,, +38,2H61H,42,SER,,60.7,63.9,,,,,,,,,,,,,,,7.5,4.47,,3.84,3.91,,,,,,,,,,,,,,,,,,,,,,114.7,,,, +39,2H61H,43,HIS,,58.2,27.6,,,,,,,,,,,,,,,9.89,4.6,,2.85,3.24,,,,,,,,,,,,,,,,,,,,,,120.0,,,, +40,2H61H,44,PHE,,57.3,40.7,,130.1,130.1,,130.5,,130.5,,,,,129.0,,,7.8,4.84,,2.8,3.24,7.19,7.19,,,,,7.33,7.33,,,,,,,,,,,7.15,,,118.9,,,, +41,2H61H,45,LEU,,53.9,44.5,,23.6,26.8,,,,,27.9,,,,,,,8.37,4.66,,1.62,1.62,1.01,1.03,,,,,,,,,,1.71,,,,,,,,,,120.5,,,, +42,2H61H,46,GLU,,56.7,30.4,,,,,,,,36.5,,,,,,,7.94,4.08,,1.96,1.96,,,,,,,,,,,,,,,,2.34,2.34,,,,,121.1,,,, +43,2H61H,47,GLU,,56.8,30.1,,,,,,,,36.1,,,,,,,8.04,4.1,,1.8,1.96,,,,,,,,,,,,,,,,1.96,2.13,,,,,122.0,,,, +44,2H61H,48,ILE,,62.0,38.2,,14.0,,,,,,,26.8,18.7,,,,,,4.06,1.8,,,0.8,,,,,,,,,,,,,1.12,1.76,0.82,,,,,,,,,, +45,2H61H,49,LYS,,56.7,34.2,28.9,,,42.0,,,,24.9,,,,,,,8.8,4.44,,1.75,1.91,,1.65,,,1.65,,,2.97,2.97,,,,,,,1.34,1.34,,,,,124.6,,,, +46,2H61H,50,GLU,,55.6,31.3,,,,,,,,36.1,,,,,,,7.61,4.58,,1.98,2.28,,,,,,,,,,,,,,,,2.31,2.31,,,,,118.9,,,, +47,2H61H,51,GLN,,58.2,28.5,,,,,,,,33.1,,,,,,,,3.81,,2.0,2.19,,,,,,,,,,,,,,,,2.43,2.43,,,,,,,,, +48,2H61H,52,GLU,,59.5,29.2,,,,,,,,36.5,,,,,,,9.19,4.17,,2.02,2.09,,,,,,,,,,,,,,,,2.35,2.35,,,,,117.7,,,, +49,2H61H,53,VAL,,66.0,31.7,,,,,,,,,21.1,23.0,,,,,7.26,3.78,2.24,,,,,,,,,,,,,,,1.01,,,1.11,,,,,,118.9,,,, +50,2H61H,54,VAL,,66.0,31.4,,,,,,,,,21.5,23.4,,,,,7.29,3.59,2.13,,,,,,,,,,,,,,,0.97,,,0.97,,,,,,119.9,,,, +51,2H61H,55,ASP,,57.9,40.1,,,,,,,,,,,,,,,8.36,4.17,,2.66,2.8,,,,,,,,,,,,,,,,,,,,,,121.5,,,, +52,2H61H,56,LYS,,58.9,32.0,28.6,,,42.1,,,,24.9,,,,,,,7.52,4.15,,1.98,1.98,,1.7,,,1.7,,,2.96,2.96,,,,,,,1.54,1.54,,,,,120.6,,,, +53,2H61H,57,VAL,,66.7,31.7,,,,,,,,,21.5,22.6,,,,,8.15,3.65,2.02,,,,,,,,,,,,,,,0.7,,,1.03,,,,,,121.8,,,, +54,2H61H,58,MET,,57.9,30.7,,,,17.8,,,,32.4,,,,,,,8.37,4.23,,2.17,2.17,,,,,,1.97,,,,,,,,,,2.42,2.42,,,,,118.8,,,, +55,2H61H,59,GLU,,59.5,29.8,,,,,,,,36.5,,,,,,,8.01,4.04,,2.17,2.17,,,,,,,,,,,,,,,,2.3,2.42,,,,,117.9,,,, +56,2H61H,60,THR,,65.4,69.5,,,,,,,,,,21.5,,,,,7.64,4.07,4.38,,,,,,,,,,,,,,,,,,1.29,,,,,,113.0,,,, +57,2H61H,61,LEU,,55.7,43.5,,24.9,22.6,,,,,26.4,,,,,,,7.59,4.36,,1.52,1.71,0.6,0.78,,,,,,,,,,1.96,,,,,,,,,,119.9,,,, +58,2H61H,62,ASP,,55.2,39.8,,,,,,,,,,,,,,,7.93,4.55,,2.43,2.8,,,,,,,,,,,,,,,,,,,,,,117.3,,,, +59,2H61H,63,GLU,,58.2,31.0,,,,,,,,36.1,,,,,,,8.8,4.22,,2.16,2.16,,,,,,,,,,,,,,,,2.31,2.42,,,,,129.9,,,, +60,2H61H,64,ASP,,53.5,40.1,,,,,,,,,,,,,,,8.17,4.66,,2.68,3.02,,,,,,,,,,,,,,,,,,,,,,116.0,,,, +61,2H61H,65,GLY,,47.6,,,,,,,,,,,,,,,,7.6,3.91,,,,,,,,,,,,,,,,,,,,,,,,,109.3,,,, +62,2H61H,66,ASP,,53.9,40.4,,,,,,,,,,,,,,,8.35,4.52,,2.56,3.05,,,,,,,,,,,,,,,,,,,,,,121.1,,,, +63,2H61H,67,GLY,,45.7,,,,,,,,,,,,,,,,10.21,3.7800000000000002,,,,,,,,,,,,,,,,,,,,,,,,,113.9,,,, +64,2H61H,68,GLU,,55.1,34.5,,,,,,,,36.5,,,,,,,7.93,4.78,,1.49,2.12,,,,,,,,,,,,,,,,2.03,2.03,,,,,119.0,,,, +65,2H61H,69,CYS,,57.0,27.9,,,,,,,,,,,,,,,9.44,5.74,,2.43,3.24,,,,,,,,,,,,,,,,,,,,,,124.7,,,, +66,2H61H,70,ASP,,52.9,40.4,,,,,,,,,,,,,,,9.75,5.19,,2.9,3.51,,,,,,,,,,,,,,,,,,,,,,131.9,,,, +67,2H61H,71,PHE,,63.2,38.9,,130.9,130.9,,129.4,,129.4,,,,,129.4,,,8.95,3.14,,2.34,2.46,6.13,6.13,,,,,6.92,6.92,,,,,,,,,,,7.04,,,119.1,,,, +68,2H61H,72,GLN,,60.1,28.2,,,,,,,,34.6,,,,,,,7.96,3.7,,2.21,2.21,,,,,,,,,,,,,,,,2.41,2.46,,,,,119.3,,,, +69,2H61H,73,GLU,,58.9,30.1,,,,,,,,37.3,,,,,,,8.76,4.15,,2.19,2.61,,,,,,,,,,,,,,,,2.53,2.83,,,,,123.6,,,, +70,2H61H,74,PHE,,60.7,39.2,,131.6,131.6,,130.5,,130.5,,,,,128.3,,,8.77,4.18,,2.99,3.17,6.83,6.83,,,,,7.22,7.22,,,,,,,,,,,7.12,,,122.9,,,, +71,2H61H,75,MET,,55.4,28.9,,,,15.1,,,,32.4,,,,,,,8.15,4.1,,1.89,1.89,,,,,,1.64,,,,,,,,,,1.65,2.2,,,,,119.5,,,, +72,2H61H,76,ALA,,55.4,17.6,,,,,,,,,,,,,,,7.64,4.15,1.6,,,,,,,,,,,,,,,,,,,,,,,,126.1,,,, +73,2H61H,77,PHE,,60.1,38.2,,131.3,131.3,,129.4,,129.4,,,,,129.0,,,7.72,4.41,,3.31,3.4,7.02,7.02,,,,,6.99,6.99,,,,,,,,,,,6.88,,,122.8,,,, +74,2H61H,78,VAL,,66.7,31.4,,,,,,,,,20.8,23.0,,,,,8.58,2.91,1.83,,,,,,,,,,,,,,,0.63,,,0.28,,,,,,119.9,,,, +75,2H61H,79,SER,,63.0,62.4,,,,,,,,,,,,,,,8.34,3.98,,3.78,3.78,,,,,,,,,,,,,,,,,,,,,,118.2,,,, +76,2H61H,80,MET,,59.5,32.6,,,,16.9,,,,31.6,,,,,,,7.89,4.04,,2.21,2.27,,,,,,2.11,,,,,,,,,,2.56,2.72,,,,,124.1,,,, +77,2H61H,81,VAL,,66.4,32.0,,,,,,,,,22.3,22.6,,,,,8.17,3.55,1.63,,,,,,,,,,,,,,,0.78,,,0.37,,,,,,120.4,,,, +78,2H61H,82,THR,,68.0,68.5,,,,,,,,,,23.0,,,,,8.44,3.74,4.17,,,,,,,,,,,,,,,,,,1.37,,,,,,115.8,,,, +79,2H61H,83,THR,,66.7,68.5,,,,,,,,,,21.9,,,,,8.03,3.91,4.26,,,,,,,,,,,,,,,,,,1.22,,,,,,115.5,,,, +80,2H61H,84,ALA,,54.2,18.5,,,,,,,,,,,,,,,7.57,4.29,1.54,,,,,,,,,,,,,,,,,,,,,,,,124.1,,,, +81,2H61H,85,CYS,,60.7,27.0,,,,,,,,,,,,,,,7.8,4.26,,2.71,2.83,,,,,,,,,,,,,,,,,,,,,,116.9,,,, +82,2H61H,86,HIS,,59.5,29.2,,,,,,,,,,,,,,,8.08,4.1,,2.8,3.09,,,,,,,,,,,,,,,,,,,,,,120.7,,,, +83,2H61H,87,GLU,,58.5,29.5,,,,,,,,36.1,,,,,,,8.07,3.92,,1.83,1.83,,,,,,,,,,,,,,,,2.05,2.05,,,,,118.6,,,, +84,2H61H,88,PHE,,58.9,39.2,,130.9,130.9,,130.9,,130.9,,,,,129.0,,,7.6,4.36,,2.88,2.94,6.94,6.94,,,,,7.2,7.2,,,,,,,,,,,7.2,,,118.0,,,, +85,2H61H,89,PHE,,58.2,39.8,,131.3,131.3,,,,,,,,,129.0,,,7.64,4.43,,2.87,3.17,7.23,7.23,,,,,7.18,7.18,,,,,,,,,,,7.07,,,118.6,,,, +86,2H61H,90,GLU,,56.4,30.1,,,,,,,,36.1,,,,,,,7.75,4.15,,1.78,1.9,,,,,,,,,,,,,,,,2.08,2.08,,,,,121.2,,,, +87,2H61H,91,HIS,,65.4,30.1,,,,,,,,,,,,,,,7.95,4.62,,3.07,3.14,,,,,,,,,,,,,,,,,,,,,,120.0,,,, +88,2H61H,92,GLU,,58.3,30.9,,,,,,,,36.5,,,,,,,8.14,4.1,,1.89,2.05,,,,,,,,,,,,,,,,2.2,2.2,,,,,127.9,,,, diff --git a/train_model/test_targets/2H76A.csv b/train_model/test_targets/2H76A.csv index 7236044..d4a9231 100644 --- a/train_model/test_targets/2H76A.csv +++ b/train_model/test_targets/2H76A.csv @@ -1,109 +1,95 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2H76A,SER,1,,,,,, -2H76A,ASP,2,,,,,, -2H76A,LYS,3,8.41,4.32,,,, -2H76A,ILE,4,7.55,4.38,,,, -2H76A,ILE,5,8.46,4.23,,,, -2H76A,HIS,6,8.99,4.93,,,, -2H76A,LEU,7,8.7,4.43,,,, -2H76A,THR,8,8.12,4.82,,,, -2H76A,ASP,9,,,,,, -2H76A,GLU,10,,,,,, -2H76A,SER,11,,,,,, -2H76A,PHE,12,7.73,3.69,,,, -2H76A,ASP,13,8.76,4.27,,,, -2H76A,THR,14,7.82,3.8,,,, -2H76A,ASP,15,8.46,4.27,,,, -2H76A,VAL,16,7.61,3.79,,,, -2H76A,LEU,17,7.02,3.89,,,, -2H76A,LYS,18,7.44,4.4,,,, -2H76A,ALA,19,6.64,4.23,,,, -2H76A,ASP,20,8.52,4.74,,,, -2H76A,GLY,21,8.16,,,,, -2H76A,ALA,22,8.45,5.2,,,, -2H76A,ILE,23,9.02,5.16,,,, -2H76A,LEU,24,9.26,5.24,,,, -2H76A,VAL,25,9.8,4.55,,,, -2H76A,ASP,26,8.91,5.24,,,, -2H76A,PHE,27,9.0,5.33,,,, -2H76A,TRP,28,8.66,5.17,,,, -2H76A,ALA,29,6.59,3.33,,,, -2H76A,GLU,30,9.36,4.2,,,, -2H76A,TRP,31,6.69,4.61,,,, -2H76A,CYS,32,6.88,4.74,,,, -2H76A,GLY,33,9.61,,,,, -2H76A,PRO,34,,,,,, -2H76A,CYS,35,8.25,4.43,,,, -2H76A,LYS,36,7.97,4.09,,,, -2H76A,MET,37,7.66,4.29,,,, -2H76A,ILE,38,7.23,4.41,,,, -2H76A,ALA,39,7.23,3.85,,,, -2H76A,PRO,40,,,,,, -2H76A,ILE,41,6.71,3.85,,,, -2H76A,LEU,42,7.94,3.85,,,, -2H76A,ASP,43,7.33,4.31,,,, -2H76A,GLU,44,7.29,4.27,,,, -2H76A,ILE,45,8.56,3.99,,,, -2H76A,ALA,46,8.6,3.97,,,, -2H76A,ASP,47,7.17,4.57,,,, -2H76A,GLU,48,8.58,4.06,,,, -2H76A,TYR,49,8.76,4.4,,,, -2H76A,GLN,50,7.12,4.37,,,, -2H76A,GLY,51,9.27,,,,, -2H76A,LYS,52,8.22,4.65,,,, -2H76A,LEU,53,7.89,4.82,,,, -2H76A,THR,54,8.17,4.66,,,, -2H76A,VAL,55,9.96,4.63,,,, -2H76A,ALA,56,9.32,5.41,,,, -2H76A,LYS,57,8.7,5.14,,,, -2H76A,LEU,58,8.83,4.62,,,, -2H76A,ASN,59,9.09,4.0,,,, -2H76A,ILE,60,8.56,4.27,,,, -2H76A,ASP,61,7.8,4.64,,,, -2H76A,GLN,62,7.26,4.23,,,, -2H76A,ASN,63,7.41,5.19,,,, -2H76A,PRO,64,,,,,, -2H76A,GLY,65,10.28,,,,, -2H76A,THR,66,7.9,3.8,,,, -2H76A,ALA,67,9.76,3.89,,,, -2H76A,PRO,68,,,,,, -2H76A,LYS,69,7.4,3.9,,,, -2H76A,TYR,70,7.35,4.44,,,, -2H76A,GLY,71,7.55,,,,, -2H76A,ILE,72,7.17,3.79,,,, -2H76A,ARG,73,8.6,4.44,,,, -2H76A,GLY,74,7.71,,,,, -2H76A,ILE,75,8.3,4.74,,,, -2H76A,PRO,76,,,,,, -2H76A,THR,77,7.8,4.93,,,, -2H76A,LEU,78,9.3,5.77,,,, -2H76A,LEU,79,9.12,5.14,,,, -2H76A,LEU,80,8.89,5.32,,,, -2H76A,PHE,81,10.0,5.2,,,, -2H76A,LYS,82,8.82,4.62,,,, -2H76A,ASN,83,9.41,4.62,,,, -2H76A,GLY,84,9.62,,,,, -2H76A,GLU,85,7.88,4.95,,,, -2H76A,VAL,86,8.84,3.16,,,, -2H76A,ALA,87,9.68,4.53,,,, -2H76A,ALA,88,7.72,4.64,,,, -2H76A,THR,89,8.55,5.16,,,, -2H76A,LYS,90,9.05,4.52,,,, -2H76A,VAL,91,8.66,4.6,,,, 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+29,2H76A,32,CYS,,,,,,,,,,,,,,,,,,6.88,4.74,,2.78,2.91,,,,,,,,,,,,,,,,,,,,,,,,,, +30,2H76A,33,GLY,,,,,,,,,,,,,,,,,,9.61,4.205,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +31,2H76A,35,CYS,,,,,,,,,,,,,,,,,,8.25,4.43,,3.4,3.4,,,,,,,,,,,,,,,,,,,,,,,,,, +32,2H76A,36,LYS,,,,,,,,,,,,,,,,,,7.97,4.09,,2.0,2.12,,,,,,,,,,,,,,,,,,,,,,,,,, +33,2H76A,37,MET,,,,,,,,,,,,,,,,,,7.66,4.29,,2.22,2.24,,,,,,,,,,,,,,,,,,,,,,,,,, +34,2H76A,38,ILE,,,,,,,,,,,,,,,,,,7.23,4.41,1.96,,,,,,,,,,,,,,,,,,,,,,,,,,,, +35,2H76A,39,ALA,,,,,,,,,,,,,,,,,,7.23,3.85,1.34,,,,,,,,,,,,,,,,,,,,,,,,,,,, +36,2H76A,41,ILE,,,,,,,,,,,,,,,,,,6.71,3.85,2.03,,,,,,,,,,,,,,,,,,,,,,,,,,,, +37,2H76A,42,LEU,,,,,,,,,,,,,,,,,,7.94,3.85,,1.9,1.9,,,,,,,,,,,,,,,,,,,,,,,,,, +38,2H76A,43,ASP,,,,,,,,,,,,,,,,,,7.33,4.31,,2.69,2.8,,,,,,,,,,,,,,,,,,,,,,,,,, +39,2H76A,44,GLU,,,,,,,,,,,,,,,,,,7.29,4.27,,2.07,2.24,,,,,,,,,,,,,,,,,,,,,,,,,, +40,2H76A,45,ILE,,,,,,,,,,,,,,,,,,8.56,3.99,2.16,,,,,,,,,,,,,,,,,,,,,,,,,,,, +41,2H76A,46,ALA,,,,,,,,,,,,,,,,,,8.6,3.97,1.44,,,,,,,,,,,,,,,,,,,,,,,,,,,, +42,2H76A,47,ASP,,,,,,,,,,,,,,,,,,7.17,4.57,,2.85,2.85,,,,,,,,,,,,,,,,,,,,,,,,,, +43,2H76A,48,GLU,,,,,,,,,,,,,,,,,,8.58,4.06,,2.02,2.16,,,,,,,,,,,,,,,,,,,,,,,,,, +44,2H76A,49,TYR,,,,,,,,,,,,,,,,,,8.76,4.4,,2.82,2.82,,,,,,,,,,,,,,,,,,,,,,,,,, +45,2H76A,50,GLN,,,,,,,,,,,,,,,,,,7.12,4.37,,2.27,2.36,,,,,,,,,,,,,,,,,,,,,,,,,, +46,2H76A,51,GLY,,,,,,,,,,,,,,,,,,9.27,4.095,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +47,2H76A,52,LYS,,,,,,,,,,,,,,,,,,8.22,4.65,,1.9,1.9,,,,,,,,,,,,,,,,,,,,,,,,,, +48,2H76A,53,LEU,,,,,,,,,,,,,,,,,,7.89,4.82,,1.79,1.79,,,,,,,,,,,,,,,,,,,,,,,,,, +49,2H76A,54,THR,,,,,,,,,,,,,,,,,,8.17,4.66,3.97,,,,,,,,,,,,,,,,,,,,,,,,,,,, +50,2H76A,55,VAL,,,,,,,,,,,,,,,,,,9.96,4.63,2.0,,,,,,,,,,,,,,,,,,,,,,,,,,,, +51,2H76A,56,ALA,,,,,,,,,,,,,,,,,,9.32,5.41,1.03,,,,,,,,,,,,,,,,,,,,,,,,,,,, +52,2H76A,57,LYS,,,,,,,,,,,,,,,,,,8.7,5.14,,1.6,1.6,,,,,,,,,,,,,,,,,,,,,,,,,, +53,2H76A,58,LEU,,,,,,,,,,,,,,,,,,8.83,4.62,,1.32,1.32,,,,,,,,,,,,,,,,,,,,,,,,,, +54,2H76A,59,ASN,,,,,,,,,,,,,,,,,,9.09,4.0,,2.21,2.69,,,,,,,,,,,,,,,,,,,,,,,,,, +55,2H76A,60,ILE,,,,,,,,,,,,,,,,,,8.56,4.27,2.24,,,,,,,,,,,,,,,,,,,,,,,,,,,, +56,2H76A,61,ASP,,,,,,,,,,,,,,,,,,7.8,4.64,,2.71,2.92,,,,,,,,,,,,,,,,,,,,,,,,,, +57,2H76A,62,GLN,,,,,,,,,,,,,,,,,,7.26,4.23,,1.78,2.22,,,,,,,,,,,,,,,,,,,,,,,,,, +58,2H76A,63,ASN,,,,,,,,,,,,,,,,,,7.41,5.19,,2.72,2.8,,,,,,,,,,,,,,,,,,,,,,,,,, +59,2H76A,65,GLY,,,,,,,,,,,,,,,,,,10.28,3.85,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +60,2H76A,66,THR,,,,,,,,,,,,,,,,,,7.9,3.8,3.78,,,,,,,,,,,,,,,,,,,,,,,,,,,, +61,2H76A,67,ALA,,,,,,,,,,,,,,,,,,9.76,3.89,1.34,,,,,,,,,,,,,,,,,,,,,,,,,,,, +62,2H76A,69,LYS,,,,,,,,,,,,,,,,,,7.4,3.9,,1.49,1.83,,,,,,,,,,,,,,,,,,,,,,,,,, +63,2H76A,70,TYR,,,,,,,,,,,,,,,,,,7.35,4.44,,3.44,3.44,,,,,,,,,,,,,,,,,,,,,,,,,, +64,2H76A,71,GLY,,,,,,,,,,,,,,,,,,7.55,3.815,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +65,2H76A,72,ILE,,,,,,,,,,,,,,,,,,7.17,3.79,1.53,,,,,,,,,,,,,,,,,,,,,,,,,,,, +66,2H76A,73,ARG,,,,,,,,,,,,,,,,,,8.6,4.44,,1.63,1.67,,,,,,,,,,,,,,,,,,,,,,,,,, +67,2H76A,74,GLY,,,,,,,,,,,,,,,,,,7.71,4.02,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +68,2H76A,75,ILE,,,,,,,,,,,,,,,,,,8.3,4.74,1.92,,,,,,,,,,,,,,,,,,,,,,,,,,,, +69,2H76A,77,THR,,,,,,,,,,,,,,,,,,7.8,4.93,3.9,,,,,,,,,,,,,,,,,,,,,,,,,,,, +70,2H76A,78,LEU,,,,,,,,,,,,,,,,,,9.3,5.77,,1.7,1.77,,,,,,,,,,,,,,,,,,,,,,,,,, +71,2H76A,79,LEU,,,,,,,,,,,,,,,,,,9.12,5.14,,1.87,1.87,,,,,,,,,,,,,,,,,,,,,,,,,, +72,2H76A,80,LEU,,,,,,,,,,,,,,,,,,8.89,5.32,,1.96,1.96,,,,,,,,,,,,,,,,,,,,,,,,,, +73,2H76A,81,PHE,,,,,,,,,,,,,,,,,,10.0,5.2,,2.87,2.93,,,,,,,,,,,,,,,,,,,,,,,,,, +74,2H76A,82,LYS,,,,,,,,,,,,,,,,,,8.82,4.62,,1.62,1.77,,,,,,,,,,,,,,,,,,,,,,,,,, +75,2H76A,83,ASN,,,,,,,,,,,,,,,,,,9.41,4.62,,2.86,3.13,,,,,,,,,,,,,,,,,,,,,,,,,, +76,2H76A,84,GLY,,,,,,,,,,,,,,,,,,9.62,4.095000000000001,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +77,2H76A,85,GLU,,,,,,,,,,,,,,,,,,7.88,4.95,,1.96,2.11,,,,,,,,,,,,,,,,,,,,,,,,,, +78,2H76A,86,VAL,,,,,,,,,,,,,,,,,,8.84,3.16,1.87,,,,,,,,,,,,,,,,,,,,,,,,,,,, +79,2H76A,87,ALA,,,,,,,,,,,,,,,,,,9.68,4.53,1.33,,,,,,,,,,,,,,,,,,,,,,,,,,,, +80,2H76A,88,ALA,,,,,,,,,,,,,,,,,,7.72,4.64,1.34,,,,,,,,,,,,,,,,,,,,,,,,,,,, +81,2H76A,89,THR,,,,,,,,,,,,,,,,,,8.55,5.16,3.84,,,,,,,,,,,,,,,,,,,,,,,,,,,, +82,2H76A,90,LYS,,,,,,,,,,,,,,,,,,9.05,4.52,,1.22,1.22,,,,,,,,,,,,,,,,,,,,,,,,,, +83,2H76A,91,VAL,,,,,,,,,,,,,,,,,,8.66,4.6,1.95,,,,,,,,,,,,,,,,,,,,,,,,,,,, +84,2H76A,92,GLY,,,,,,,,,,,,,,,,,,8.19,4.025,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +85,2H76A,93,ALA,,,,,,,,,,,,,,,,,,8.22,3.99,1.37,,,,,,,,,,,,,,,,,,,,,,,,,,,, +86,2H76A,94,LYS,,,,,,,,,,,,,,,,,,6.78,4.71,,1.56,1.61,,,,,,,,,,,,,,,,,,,,,,,,,, +87,2H76A,95,SER,,,,,,,,,,,,,,,,,,8.42,4.64,,3.96,3.96,,,,,,,,,,,,,,,,,,,,,,,,,, +88,2H76A,96,LYS,,,,,,,,,,,,,,,,,,9.34,3.83,,1.88,1.96,,,,,,,,,,,,,,,,,,,,,,,,,, +89,2H76A,97,GLY,,,,,,,,,,,,,,,,,,8.83,3.88,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +90,2H76A,98,GLN,,,,,,,,,,,,,,,,,,7.76,4.16,,2.3,2.47,,,,,,,,,,,,,,,,,,,,,,,,,, +91,2H76A,99,LEU,,,,,,,,,,,,,,,,,,8.6,4.12,,1.48,1.91,,,,,,,,,,,,,,,,,,,,,,,,,, +92,2H76A,100,LYS,,,,,,,,,,,,,,,,,,8.76,3.97,,1.83,2.02,,,,,,,,,,,,,,,,,,,,,,,,,, +93,2H76A,101,GLU,,,,,,,,,,,,,,,,,,7.86,4.08,,2.11,2.16,,,,,,,,,,,,,,,,,,,,,,,,,, diff --git a/train_model/test_targets/2H9EC.csv b/train_model/test_targets/2H9EC.csv index 294f8dc..1e67a3f 100644 --- a/train_model/test_targets/2H9EC.csv +++ b/train_model/test_targets/2H9EC.csv @@ -1,53 +1,86 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2H9EC,CYS,6,8.52,5.05,,,,123.21 -2H9EC,GLY,7,8.44,,,,,110.19 -2H9EC,GLU,8,8.3,3.93,,,,121.52 -2H9EC,ASN,9,8.94,3.73,,,,118.97 -2H9EC,GLU,10,7.19,5.15,,,,114.86 -2H9EC,LYS,11,9.52,4.69,,,,119.68 -2H9EC,TYR,12,8.59,4.62,,,,124.95 -2H9EC,ASP,13,8.45,4.59,,,,130.96 -2H9EC,ASP,21,7.48,4.55,,,,123.58 -2H9EC,LYS,22,8.94,4.35,,,,124.21 -2H9EC,LYS,23,8.59,4.98,,,,122.52 -2H9EC,CYS,24,8.4,4.08,,,,120.59 -2H9EC,LYS,25,,4.2,,,, -2H9EC,TYR,26,8.22,4.62,,,,122.55 -2H9EC,ASP,27,8.24,4.59,,,,121.56 -2H9EC,GLY,28,8.1,,,,,109.9 -2H9EC,VAL,29,7.85,4.1,,,,120.17 -2H9EC,GLU,30,8.47,4.32,,,,124.51 -2H9EC,CYS,50,8.64,5.21,,,,119.98 -2H9EC,VAL,51,8.71,4.67,,,,116.66 -2H9EC,CYS,52,9.45,4.91,,,,118.84 -2H9EC,GLU,53,8.33,3.96,,,,121.67 -2H9EC,GLU,54,8.67,4.05,,,,123.12 -2H9EC,GLY,55,8.51,,,,,113.93 -2H9EC,PHE,56,7.74,4.86,,,,118.67 -2H9EC,TYR,57,9.75,4.56,,,,120.79 -2H9EC,ARG,58,9.25,4.9,,,,120.56 -2H9EC,ASN,59,9.29,4.79,,,,128.38 -2H9EC,LYS,60,8.86,4.17,,,,119.97 -2H9EC,ASP,61,7.46,4.9,,,,119.97 -2H9EC,ASP,62,8.51,4.35,,,39.1,117.67 -2H9EC,LYS,63,8.13,4.58,,,,121.07 -2H9EC,CYS,64,9.22,4.94,,,,122.92 -2H9EC,VAL,65,10.07,5.15,,,,121.39 -2H9EC,SER,66,9.25,4.24,,,,119.19 -2H9EC,ALA,67,8.94,3.64,,56.0,18.1,122.82 -2H9EC,GLU,68,8.51,4.05,,,,117.24 -2H9EC,ASP,69,7.85,4.67,,,,122.32 -2H9EC,CYS,70,8.28,4.37,,,,122.93 -2H9EC,GLU,71,7.67,4.24,,,,117.75 -2H9EC,LEU,72,7.62,4.22,,,41.6,120.25 -2H9EC,ASP,73,7.87,4.57,,,,119.69 -2H9EC,ASN,74,7.83,4.67,,,,118.68 -2H9EC,MET,75,8.08,4.41,,,,121.26 -2H9EC,ASP,76,8.21,4.59,,,,120.56 -2H9EC,PHE,77,7.89,4.52,,,,121.05 -2H9EC,ILE,78,7.74,4.04,,,38.7,123.66 -2H9EC,TYR,79,8.22,4.74,,55.9,,126.74 -2H9EC,PRO,80,,4.4,,,, -2H9EC,GLY,81,8.05,,,,,109.9 -2H9EC,THR,82,7.99,4.34,,,,115.04 -2H9EC,ARG,83,8.36,4.35,,,,124.73 +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,2H9EC,1,LYS,,,,,,,,,,,,,,,,,,,3.99,,1.89,1.89,,,,,,,,,,,,,,,,1.44,1.44,,,,,,,,, +1,2H9EC,2,ALA,,,19.3,,,,,,,,,,,,,,,8.71,4.392,1.362,,,,,,,,,,,,,,,,,,,,,,,,127.737,,,, +2,2H9EC,3,THR,,,,,,,,,,,,,21.5,,,,,8.125,4.16,3.994,,,,,,,,,,,,,,,,,,1.114,,,,,,115.176,,,, +3,2H9EC,4,MET,,,,,,,17.1,,,,,,,,,,,7.737,4.303,,1.91,1.83,,,,,,2.08,,,,,,,,,,2.37,2.32,,,,,122.803,,,, +4,2H9EC,5,GLN,,,,,,,,,,,,,,,,,,8.355,4.371,,2.06,1.94,,,,,,,,,,7.488,6.78,,,,,2.332,2.332,,,,,123.326,,,,113.7 +5,2H9EC,6,CYS,,,,,,,,,,,,,,,,,,8.515,5.054,,3.369,2.643,,,,,,,,,,,,,,,,,,,,,,122.745,,,, +6,2H9EC,7,GLY,,,,,,,,,,,,,,,,,,8.437,3.9655000000000005,,,,,,,,,,,,,,,,,,,,,,,,,109.73,,,, +7,2H9EC,8,GLU,,,,,,,,,,,,,,,,,,8.299,3.926,,1.926,1.926,,,,,,,,,,,,,,,,2.333,2.333,,,,,121.059,,,, +8,2H9EC,9,ASN,,,,,,,,,,,,,,,,,,8.942,3.732,,2.647,1.245,,,7.346,6.841,,,,,,,,,,,,,,,,,,118.507,116.192,,, +9,2H9EC,10,GLU,,,,,,,,,,,,,,,,,,7.194,5.152,,1.943,1.613,,,,,,,,,,,,,,,,2.133,2.067,,,,,114.396,,,, +10,2H9EC,11,LYS,,,,,,,,,,,23.8,,,,,,,9.524,4.688,,1.711,,,1.637,,,1.637,,,,,,,,,,,1.18,,,,,,119.22,,,, +11,2H9EC,12,TYR,,,,,,,,,,,,,,,,,,8.592,4.62,,3.074,2.782,6.92,6.92,,,,,6.686,6.686,,,,,,,,,,,,,,124.482,,,, +12,2H9EC,13,ASP,,,,,,,,,,,,,,,,,,8.453,4.588,,2.508,2.234,,,,,,,,,,,,,,,,,,,,,,130.5,,,, +13,2H9EC,14,SER,,,,,,,,,,,,,,,,,,8.359,4.588,,4.045,3.909,,,,,,,,,,,,,,,,,,,,,,120.197,,,, +14,2H9EC,15,CYS,,,,,,,,,,,,,,,,,,8.653,4.587,,3.421,2.567,,,,,,,,,,,,,,,,,,,,,,124.85,,,, +15,2H9EC,16,GLY,,,,,,,,,,,,,,,,,,8.239,3.8979999999999997,,,,,,,,,,,,,,,,,,,,,,,,,111.383,,,, +16,2H9EC,17,SER,,,,,,,,,,,,,,,,,,8.125,4.885,,3.85,3.554,,,,,,,,,,,,,,,,,,,,,,111.165,,,, +17,2H9EC,18,LYS,,,,,,,,,,,,,,,,,,9.249,4.16,,1.892,1.749,,1.595,,,1.595,,,,,,,,,,,1.438,1.438,,,,,131.16,,,, +18,2H9EC,19,GLU,,,,,,,,,,,,,,,,,,8.553,4.172,,2.1,1.984,,,,,,,,,,,,,,,,2.387,2.387,,,,,120.262,,,, +19,2H9EC,20,CYS,,,,,,,,,,,,,,,,,,7.638,4.782,,3.479,3.111,,,,,,,,,,,,,,,,,,,,,,115.12,,,, +20,2H9EC,21,ASP,,,,,,,,,,,,,,,,,,7.481,4.546,,2.801,2.726,,,,,,,,,,,,,,,,,,,,,,123.113,,,, +21,2H9EC,22,LYS,,,,,,,,,,,,,,,,,,8.942,4.353,,1.949,1.949,,1.695,,,1.695,,,,,,,,,,,1.56,1.56,,,,,123.744,,,, +22,2H9EC,23,LYS,,,,,,,,,,,,,,,,,,8.591,4.978,,2.097,2.097,,1.696,,,1.696,,,,,,,,,,,1.556,1.556,,,,,122.056,,,, +23,2H9EC,24,CYS,,,,,,,,,,,,,,,,,,8.396,4.082,,2.722,2.642,,,,,,,,,,,,,,,,,,,,,,120.125,,,, +24,2H9EC,25,LYS,,,,,,,,,,,,,,,,,,,4.199,,2.1,1.98,,1.609,,,1.609,,,,,,,,,,,1.24,1.24,,,,,,,,, +25,2H9EC,26,TYR,,,,,,,,,,,,,,,,,,8.225,4.625,,3.168,2.776,7.054,7.054,,,,,6.841,6.841,,,,,,,,,,,,,,122.09,,,, +26,2H9EC,27,ASP,,,,,,,,,,,,,,,,,,8.24,4.593,,2.721,2.721,,,,,,,,,,,,,,,,,,,,,,121.092,,,, +27,2H9EC,28,GLY,,,,,,,,,,,,,,,,,,8.1,3.9274999999999998,,,,,,,,,,,,,,,,,,,,,,,,,109.44,,,, +28,2H9EC,29,VAL,,,,,,,,,,,,,,,,,,7.852,4.102,2.099,,,,,,,,,,,,,,,0.897,,,0.897,,,,,,119.706,,,, +29,2H9EC,30,GLU,,,,,,,,,,,,,,,,,,8.471,4.316,,2.099,1.982,,,,,,,,,,,,,,,,2.34,2.34,,,,,124.047,,,, +30,2H9EC,31,GLU,,,,,,,,,,,,,,,,,,8.319,4.315,,2.101,1.983,,,,,,,,,,,,,,,,2.372,2.372,,,,,122.045,,,, +31,2H9EC,32,GLU,,,,,,,,,,,,,,,,,,8.356,4.316,,2.101,1.983,,,,,,,,,,,,,,,,2.39,2.39,,,,,121.888,,,, +32,2H9EC,33,ASP,,,,,,,,,,,,,,,,,,8.41,4.648,,2.837,2.757,,,,,,,,,,,,,,,,,,,,,,121.05,,,, +33,2H9EC,34,ASP,,,,,,,,,,,,,,,,,,8.28,4.652,,2.84,2.762,,,,,,,,,,,,,,,,,,,,,,120.528,,,, +34,2H9EC,35,GLU,,,,,,,,,,,,,,,,,,8.187,4.337,,2.139,1.985,,,,,,,,,,,,,,,,2.41,2.41,,,,,120.506,,,, +35,2H9EC,36,GLU,,,,,,,,,,,,,,,,,,8.163,4.647,,2.126,1.947,,,,,,,,,,,,,,,,2.432,2.432,,,,,122.444,,,, +36,2H9EC,37,PRO,,,,50.8,,,,,,,,,,,,,,,4.404,,2.29,2.017,,3.763,,,3.685,,,,,,,,,,,1.899,1.899,,,,,,,,, +37,2H9EC,38,ASN,,,,,,,,,,,,,,,,,,8.537,4.684,,2.836,2.765,,,7.602,6.923,,,,,,,,,,,,,,,,,,119.682,113.7,,, +38,2H9EC,39,VAL,,,,,,,,,,,,,,,,,,8.006,4.392,2.119,,,,,,,,,,,,,,,0.953,,,0.953,,,,,,122.476,,,, +39,2H9EC,40,PRO,,,,,,,,,,,,,,,,,,,4.368,,2.289,2.092,,3.813,,,3.685,,,,,,,,,,,1.978,1.82,,,,,,,,, +40,2H9EC,41,CYS,,,,,,,,,,,,,,,,,,8.435,4.511,,3.189,3.111,,,,,,,,,,,,,,,,,,,,,,121.122,,,, +41,2H9EC,42,LEU,,,42.6,,,,,,,,,,,,,,,8.437,4.43,,1.634,1.559,0.891,0.853,,,,,,,,,,,,,,,,,,,,128.458,,,, +42,2H9EC,43,VAL,,,,,,,,,,,,,,,,,,8.105,4.082,2.024,,,,,,,,,,,,,,,0.877,,,0.877,,,,,,122.73,,,, +43,2H9EC,44,ARG,,,,,,,,,,,,,,,,,,8.436,4.239,,1.909,1.787,,3.17,,,3.17,,,,,,,,,,,1.618,1.618,,,,,125.838,,,, +44,2H9EC,45,VAL,,,,,,,,,,,,,,,,,,7.597,4.105,1.924,,,,,,,,,,,,,,,0.857,,,0.857,,,,,,119.467,,,, +45,2H9EC,46,CYS,,,,,,,,,,,,,,,,,,8.632,4.549,,3.111,2.84,,,,,,,,,,,,,,,,,,,,,,124.023,,,, +46,2H9EC,47,HIS,,,,,,,,,,,,,,,,,,,4.85,,3.26,3.26,,7.35,,,,,8.7,,,,,,,,,,,,,,,,,,, +47,2H9EC,48,GLN,,,,,,,,,,,,,,,,,,8.406,4.85,,2.29,2.1,,,,,,,,,,7.539,6.879,,,,,2.47,2.47,,,,,120.652,,,,113.0 +48,2H9EC,49,ASP,,,,,,,,,,,,,,,,,,8.55,4.862,,2.487,2.257,,,,,,,,,,,,,,,,,,,,,,123.482,,,, +49,2H9EC,50,CYS,,,,,,,,,,,,,,,,,,8.644,5.209,,2.957,2.841,,,,,,,,,,,,,,,,,,,,,,119.515,,,, +50,2H9EC,51,VAL,,,,,,,,,,,,21.4,,,,,,8.709,4.666,2.839,,,,,,,,,,,,,,,0.757,,,0.643,,,,,,116.2,,,, +51,2H9EC,52,CYS,,,,,,,,,,,,,,,,,,9.449,4.912,,3.151,2.647,,,,,,,,,,,,,,,,,,,,,,118.373,,,, +52,2H9EC,53,GLU,,,,,,,,,,,,,,,,,,8.328,3.965,,1.655,1.655,,,,,,,,,,,,,,,,2.099,2.099,,,,,121.21,,,, +53,2H9EC,54,GLU,,,,,,,,,,,,,,,,,,8.666,4.047,,2.061,1.986,,,,,,,,,,,,,,,,2.396,2.396,,,,,122.655,,,, +54,2H9EC,55,GLY,,,,,,,,,,,,,,,,,,8.512,3.756,,,,,,,,,,,,,,,,,,,,,,,,,113.471,,,, +55,2H9EC,56,PHE,,,,,,,,,,,,,,,,,,7.735,4.859,,3.036,2.645,6.727,6.727,,,,,7.192,7.192,,,,,,,,,,,7.348,,,118.209,,,, +56,2H9EC,57,TYR,,,,,,,,,,,,,,,,,,9.754,4.563,,2.644,2.528,6.883,6.883,,,,,6.67,6.67,,,,,,,,,,,,,,120.327,,,, +57,2H9EC,58,ARG,,,,,,,,,,,,,,,,,,9.249,4.9,,2.1,1.948,,,,,,,,,,,,,,,,1.869,1.719,,,,,120.097,,,, +58,2H9EC,59,ASN,,,,,,,,,,,,,,,,,,9.292,4.787,,4.336,3.034,,,7.74,7.232,,,,,,,,,,,,,,,,,,127.92,113.6,,, +59,2H9EC,60,LYS,,,,,,,,,,,,,,,,,,8.864,4.174,,1.869,1.778,,1.579,,,1.579,,,,,,,,,,,1.365,1.365,,,,,119.505,,,, +60,2H9EC,61,ASP,,,,,,,,,,,,,,,,,,7.464,4.897,,2.995,2.528,,,,,,,,,,,,,,,,,,,,,,119.503,,,, +61,2H9EC,62,ASP,,,39.1,,,,,,,,,,,,,,,8.512,4.354,,3.304,2.667,,,,,,,,,,,,,,,,,,,,,,117.211,,,, +62,2H9EC,63,LYS,,,,,,,,,,,,,,,,,,8.126,4.584,,1.829,1.829,,1.646,,,1.646,,,,,,,,,,,1.459,1.355,,,,,120.606,,,, +63,2H9EC,64,CYS,,,,,,,,,,,,,,,,,,9.216,4.939,,2.993,2.484,,,,,,,,,,,,,,,,,,,,,,122.46,,,, +64,2H9EC,65,VAL,,,,,,,,,,,,,18.6,,,,,10.069,5.15,2.607,,,,,,,,,,,,,,,1.05,,,0.935,,,,,,120.922,,,, +65,2H9EC,66,SER,,,,,,,,,,,,,,,,,,9.25,4.242,,3.962,3.962,,,,,,,,,,,,,,,,,,,,,,118.728,,,, +66,2H9EC,67,ALA,,56.0,18.1,,,,,,,,,,,,,,,8.941,3.644,1.323,,,,,,,,,,,,,,,,,,,,,,,,122.354,,,, +67,2H9EC,68,GLU,,,,,,,,,,,,,,,,,,8.512,4.048,,2.061,1.983,,,,,,,,,,,,,,,,2.464,2.373,,,,,116.779,,,, +68,2H9EC,69,ASP,,,,,,,,,,,,,,,,,,7.852,4.665,,3.032,2.76,,,,,,,,,,,,,,,,,,,,,,121.852,,,, +69,2H9EC,70,CYS,,,,,,,,,,,,,,,,,,8.278,4.368,,3.205,2.896,,,,,,,,,,,,,,,,,,,,,,122.467,,,, +70,2H9EC,71,GLU,,,,,,,,,,,,,,,,,,7.675,4.236,,2.215,2.103,,,,,,,,,,,,,,,,2.486,2.486,,,,,117.291,,,, +71,2H9EC,72,LEU,,,41.6,,,,,,,,,,,,,,,7.617,4.224,,1.901,1.649,0.965,0.888,,,,,,,,,,1.769,,,,,,,,,,119.786,,,, +72,2H9EC,73,ASP,,,,,,,,,,,,,,,,,,7.87,4.567,,2.778,2.898,,,,,,,,,,,,,,,,,,,,,,119.226,,,, +73,2H9EC,74,ASN,,,,,,,,,,,,,,,,,,7.834,4.665,,2.892,2.666,,,7.504,6.725,,,,,,,,,,,,,,,,,,118.213,112.9,,, +74,2H9EC,75,MET,,,,,,,17.1,,,,,,,,,,,8.084,4.406,,2.062,1.974,,,,,,2.08,,,,,,,,,,2.507,2.507,,,,,120.8,,,, +75,2H9EC,76,ASP,,,,,,,,,,,,,,,,,,8.205,4.588,,2.721,2.631,,,,,,,,,,,,,,,,,,,,,,120.094,,,, +76,2H9EC,77,PHE,,,,,,,,,,,,,,,,,,7.891,4.519,,2.996,2.996,7.102,7.102,,,,,7.212,7.212,,,,,,,,,,,7.32,,,120.586,,,, +77,2H9EC,78,ILE,,,38.7,,12.7,,,,,,,27.1,17.4,,,,,7.735,4.041,1.673,,,0.78,,,,,,,,,,,,,1.34,1.063,0.72,,,,,,123.193,,,, +78,2H9EC,79,TYR,,55.9,,,,,,,,,,,,,,,,8.221,4.743,,2.894,3.046,7.19,7.19,,,,,6.842,6.842,,,,,,,,,,,,,,126.28,,,, +79,2H9EC,80,PRO,,,,50.8,,,,,,,,,,,,,,,4.4,,2.253,1.981,,3.82,,,3.54,,,,,,,,,,,,,,,,,,,,, +80,2H9EC,81,GLY,,,,,,,,,,,,,,,,,,8.046,3.99,,,,,,,,,,,,,,,,,,,,,,,,,109.439,,,, +81,2H9EC,82,THR,,,,,,,,,,,,,21.6,,,,,7.99,4.339,4.199,,,,,,,,,,,,,,,,,,1.226,,,,,,114.58,,,, +82,2H9EC,83,ARG,,,,,,,,,,,,,,,,,,8.357,4.353,,1.831,1.75,,3.14,,,3.14,,,,,,,,,,,1.595,1.595,,,,,124.269,,,, +83,2H9EC,84,ASN,,51.5,,,,,,,,,,,,,,,,8.454,4.96,,2.827,2.644,,,7.602,6.899,,,,,,,,,,,,,,,,,,122.371,114.2,,, +84,2H9EC,85,PRO,,,,50.5,,,,,,,,,,,,,,,,,,,,3.73,,,3.68,,,,,,,,,,,,,,,,,,,,, diff --git a/train_model/test_targets/2H9HA.csv b/train_model/test_targets/2H9HA.csv index 4ff9507..55a16e0 100644 --- a/train_model/test_targets/2H9HA.csv +++ b/train_model/test_targets/2H9HA.csv @@ -1,213 +1,218 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2H9HA,SER,1,,,172.38,57.43,64.27, -2H9HA,THR,2,9.03,4.17,175.43,67.04,68.55,120.31 -2H9HA,LEU,3,8.22,3.97,179.8,57.88,40.97,120.18 -2H9HA,GLU,4,7.75,3.98,179.39,59.21,29.33,121.46 -2H9HA,ILE,5,7.45,4.11,178.41,61.56,34.79,120.43 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+38,2H9HA,39,LEU,176.05,53.78,45.66,,,,,,,,,,,,,,,8.87,4.76,,,,,,,,,,,,,,,,,,,,,,,,,130.92,,,, +39,2H9HA,40,LEU,174.43,52.96,43.54,,,,,,,,,,,,,,,9.09,5.48,,,,,,,,,,,,,,,,,,,,,,,,,119.4,,,, +40,2H9HA,41,VAL,,60.84,33.54,,,,,,,,,,,,,,,9.23,4.4,,,,,,,,,,,,,,,,,,,,,,,,,126.69,,,, +41,2H9HA,42,PRO,174.64,61.87,29.26,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +42,2H9HA,43,SER,176.85,60.55,63.02,,,,,,,,,,,,,,,8.58,4.31,,,,,,,,,,,,,,,,,,,,,,,,,125.56,,,, +43,2H9HA,44,HIS,174.09,57.73,26.01,,,,,,,,,,,,,,,9.26,4.54,,,,,,,,,,,,,,,,,,,,,,,,,119.98,,,, +44,2H9HA,45,ALA,176.33,54.22,19.26,,,,,,,,,,,,,,,7.61,4.02,,,,,,,,,,,,,,,,,,,,,,,,,122.11,,,, +45,2H9HA,46,TYR,176.27,56.63,41.35,,,,,,,,,,,,,,,6.76,5.01,,,,,,,,,,,,,,,,,,,,,,,,,108.2,,,, +46,2H9HA,47,LYS,175.7,57.27,31.16,,,,,,,,,,,,,,,7.06,3.93,,,,,,,,,,,,,,,,,,,,,,,,,120.22,,,, +47,2H9HA,48,PHE,175.66,56.97,37.34,,,,,,,,,,,,,,,8.61,4.63,,,,,,,,,,,,,,,,,,,,,,,,,115.75,,,, 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+138,2H9HA,139,GLU,178.36,59.25,28.79,,,,,,,,,,,,,,,8.83,3.9,,,,,,,,,,,,,,,,,,,,,,,,,124.6,,,, +139,2H9HA,140,LYS,174.82,54.64,35.2,,,,,,,,,,,,,,,7.9,4.07,,,,,,,,,,,,,,,,,,,,,,,,,117.41,,,, +140,2H9HA,141,ALA,175.18,50.64,21.89,,,,,,,,,,,,,,,8.78,4.74,,,,,,,,,,,,,,,,,,,,,,,,,124.36,,,, +141,2H9HA,142,THR,173.73,60.02,70.62,,,,,,,,,,,,,,,8.45,5.68,,,,,,,,,,,,,,,,,,,,,,,,,116.93,,,, +142,2H9HA,143,TYR,172.83,54.8,38.55,,,,,,,,,,,,,,,8.98,4.83,,,,,,,,,,,,,,,,,,,,,,,,,124.79,,,, +143,2H9HA,144,VAL,175.64,60.64,33.54,,,,,,,,,,,,,,,8.22,4.81,,,,,,,,,,,,,,,,,,,,,,,,,116.39,,,, +144,2H9HA,145,HIS,172.67,54.76,32.35,,,,,,,,,,,,,,,8.86,5.06,,,,,,,,,,,,,,,,,,,,,,,,,124.28,,,, +145,2H9HA,146,LYS,175.44,54.87,32.11,,,,,,,,,,,,,,,7.89,4.17,,,,,,,,,,,,,,,,,,,,,,,,,128.13,,,, +146,2H9HA,147,LYS,178.28,55.84,32.35,,,,,,,,,,,,,,,8.65,4.22,,,,,,,,,,,,,,,,,,,,,,,,,123.99,,,, +147,2H9HA,148,ASN,176.11,55.5,37.11,,,,,,,,,,,,,,,9.73,,,,,,,,,,,,,,,,,,,,,,,,,,121.0,,,, 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+168,2H9HA,169,PRO,179.06,65.44,31.4,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +169,2H9HA,170,GLY,174.46,45.64,,,,,,,,,,,,,,,,8.96,3.835,,,,,,,,,,,,,,,,,,,,,,,,,105.33,,,, +170,2H9HA,171,MET,179.05,56.16,33.06,,,,,,,,,,,,,,,7.95,,,,,,,,,,,,,,,,,,,,,,,,,,113.64,,,, +171,2H9HA,172,CYS,173.97,61.5,28.55,,,,,,,,,,,,,,,8.06,5.01,,,,,,,,,,,,,,,,,,,,,,,,,116.66,,,, +172,2H9HA,173,GLY,172.62,44.82,,,,,,,,,,,,,,,,9.44,4.525,,,,,,,,,,,,,,,,,,,,,,,,,112.95,,,, +173,2H9HA,174,GLY,171.62,44.56,,,,,,,,,,,,,,,,8.28,4.16,,,,,,,,,,,,,,,,,,,,,,,,,110.2,,,, +174,2H9HA,175,ALA,175.14,49.87,23.08,,,,,,,,,,,,,,,8.09,5.24,,,,,,,,,,,,,,,,,,,,,,,,,119.02,,,, +175,2H9HA,176,LEU,176.29,52.89,37.34,,,,,,,,,,,,,,,7.95,4.26,,,,,,,,,,,,,,,,,,,,,,,,,125.2,,,, +176,2H9HA,177,VAL,179.28,58.03,28.08,,,,,,,,,,,,,,,9.45,,,,,,,,,,,,,,,,,,,,,,,,,,130.05,,,, +177,2H9HA,178,SER,179.38,61.14,62.36,,,,,,,,,,,,,,,8.72,4.4,,,,,,,,,,,,,,,,,,,,,,,,,117.92,,,, +178,2H9HA,179,SER,175.88,59.42,63.49,,,,,,,,,,,,,,,8.04,4.36,,,,,,,,,,,,,,,,,,,,,,,,,119.91,,,, +179,2H9HA,180,ASN,,52.81,37.34,,,,,,,,,,,,,,,8.49,4.49,,,,,,,,,,,,,,,,,,,,,,,,,119.39,,,, +180,2H9HA,181,GLN,174.94,59.31,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +181,2H9HA,182,SER,175.2,59.62,64.21,,,,,,,,,,,,,,,7.56,4.1,,,,,,,,,,,,,,,,,,,,,,,,,119.17,,,, +182,2H9HA,183,ILE,175.2,59.97,35.44,,,,,,,,,,,,,,,6.5,4.63,,,,,,,,,,,,,,,,,,,,,,,,,110.44,,,, +183,2H9HA,184,GLN,175.41,56.62,24.98,,,,,,,,,,,,,,,7.83,3.79,,,,,,,,,,,,,,,,,,,,,,,,,116.6,,,, +184,2H9HA,185,ASN,171.22,55.56,36.87,,,,,,,,,,,,,,,7.99,3.79,,,,,,,,,,,,,,,,,,,,,,,,,109.79,,,, +185,2H9HA,186,ALA,176.78,52.21,19.04,,,,,,,,,,,,,,,5.79,4.12,,,,,,,,,,,,,,,,,,,,,,,,,110.04,,,, +186,2H9HA,187,ILE,175.42,61.49,37.11,,,,,,,,,,,,,,,8.71,4.53,,,,,,,,,,,,,,,,,,,,,,,,,118.85,,,, +187,2H9HA,188,LEU,178.9,53.78,43.05,,,,,,,,,,,,,,,9.95,5.51,,,,,,,,,,,,,,,,,,,,,,,,,123.93,,,, +188,2H9HA,189,GLY,171.06,45.32,,,,,,,,,,,,,,,,7.32,,,,,,,,,,,,,,,,,,,,,,,,,,102.05,,,, +189,2H9HA,190,ILE,175.18,55.4,39.87,,,,,,,,,,,,,,,7.93,5.25,,,,,,,,,,,,,,,,,,,,,,,,,118.4,,,, +190,2H9HA,191,HIS,175.6,58.96,32.33,,,,,,,,,,,,,,,8.87,4.44,,,,,,,,,,,,,,,,,,,,,,,,,127.19,,,, +191,2H9HA,192,VAL,173.9,61.34,,,,,,,,,,,,,,,,8.78,3.99,,,,,,,,,,,,,,,,,,,,,,,,,119.03,,,, +192,2H9HA,193,ALA,175.22,52.3,21.18,,,,,,,,,,,,,,,6.96,4.2,,,,,,,,,,,,,,,,,,,,,,,,,119.55,,,, +193,2H9HA,194,GLY,172.84,44.88,,,,,,,,,,,,,,,,7.92,5.045,,,,,,,,,,,,,,,,,,,,,,,,,107.32,,,, +194,2H9HA,195,GLY,174.21,44.54,,,,,,,,,,,,,,,,7.23,4.28,,,,,,,,,,,,,,,,,,,,,,,,,96.23,,,, +195,2H9HA,196,ASN,174.54,54.32,37.11,,,,,,,,,,,,,,,9.26,4.49,,,,,,,,,,,,,,,,,,,,,,,,,120.63,,,, +196,2H9HA,197,SER,174.01,59.75,62.07,,,,,,,,,,,,,,,8.65,4.49,,,,,,,,,,,,,,,,,,,,,,,,,108.12,,,, +197,2H9HA,198,ILE,174.49,59.16,39.96,,,,,,,,,,,,,,,7.81,4.77,,,,,,,,,,,,,,,,,,,,,,,,,120.25,,,, 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+208,2H9HA,209,PHE,176.93,57.33,37.11,,,,,,,,,,,,,,,7.12,4.3,,,,,,,,,,,,,,,,,,,,,,,,,113.74,,,, +209,2H9HA,210,GLN,176.85,57.93,27.84,,,,,,,,,,,,,,,7.48,4.07,,,,,,,,,,,,,,,,,,,,,,,,,119.32,,,, +210,2H9HA,211,ASN,176.11,54.02,38.06,,,,,,,,,,,,,,,7.93,4.59,,,,,,,,,,,,,,,,,,,,,,,,,114.48,,,, +211,2H9HA,212,ILE,175.62,62.65,36.87,,,,,,,,,,,,,,,7.15,3.55,,,,,,,,,,,,,,,,,,,,,,,,,115.26,,,, +212,2H9HA,213,ASP,175.67,53.94,40.43,,,,,,,,,,,,,,,7.54,4.63,,,,,,,,,,,,,,,,,,,,,,,,,120.48,,,, +213,2H9HA,214,LYS,176.2,55.94,32.39,,,,,,,,,,,,,,,7.73,4.26,,,,,,,,,,,,,,,,,,,,,,,,,120.74,,,, +214,2H9HA,215,LYS,176.35,55.83,32.11,,,,,,,,,,,,,,,8.39,4.35,,,,,,,,,,,,,,,,,,,,,,,,,123.29,,,, +215,2H9HA,216,ILE,175.37,60.69,37.82,,,,,,,,,,,,,,,8.29,4.2,,,,,,,,,,,,,,,,,,,,,,,,,123.37,,,, +216,2H9HA,217,GLU,175.39,57.21,30.21,,,,,,,,,,,,,,,8.01,4.16,,,,,,,,,,,,,,,,,,,,,,,,,129.4,,,, diff --git a/train_model/test_targets/2HPR_.csv b/train_model/test_targets/2HPR_.csv index f13887d..eddefb9 100644 --- a/train_model/test_targets/2HPR_.csv +++ b/train_model/test_targets/2HPR_.csv @@ -1,87 +1,88 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2HPR,ALA,2,,4.35,,,, -2HPR,GLN,3,8.99,5.73,,,, -2HPR,LYS,4,8.97,4.5,,,, -2HPR,THR,5,8.32,5.39,,,, -2HPR,PHE,6,9.44,5.03,,,, -2HPR,LYS,7,9.25,5.19,,,, -2HPR,VAL,8,9.19,4.47,,,, -2HPR,THR,9,9.17,4.52,,,, -2HPR,ALA,10,6.99,4.44,,,, -2HPR,ASP,11,8.86,4.43,,,, -2HPR,SER,12,8.59,4.61,,,, -2HPR,GLY,13,7.94,,,,, -2HPR,ILE,14,7.89,4.23,,,, -2HPR,HIS,15,6.72,4.98,,,, -2HPR,ALA,16,8.79,3.92,,,, -2HPR,ARG,17,8.24,4.34,,,, -2HPR,PRO,18,,4.44,,,, -2HPR,ALA,19,8.11,3.75,,,, -2HPR,THR,20,8.02,3.82,,,, -2HPR,VAL,21,7.49,3.86,,,, -2HPR,LEU,22,7.93,3.95,,,, -2HPR,VAL,23,8.42,4.26,,,, -2HPR,GLN,24,8.7,4.1,,,, -2HPR,THR,25,8.03,4.07,,,, -2HPR,ALA,26,8.62,4.03,,,, -2HPR,SER,27,8.26,4.25,,,, -2HPR,LYS,28,7.41,4.08,,,, -2HPR,TYR,29,7.5,4.49,,,, -2HPR,ASP,30,11.24,4.57,,,, -2HPR,ALA,31,9.56,4.26,,,, -2HPR,ASP,32,8.17,4.72,,,, -2HPR,VAL,33,9.11,5.16,,,, -2HPR,ASN,34,9.26,5.76,,,, -2HPR,LEU,35,9.27,5.21,,,, -2HPR,GLU,36,9.46,5.67,,,, -2HPR,TYR,37,9.06,5.23,,,, -2HPR,ASN,38,9.56,4.29,,,, -2HPR,GLY,39,9.08,,,,, -2HPR,LYS,40,8.07,4.75,,,, -2HPR,THR,41,8.45,5.5,,,, -2HPR,VAL,42,9.35,4.83,,,, -2HPR,ASN,43,8.48,5.04,,,, -2HPR,LEU,44,9.05,4.22,,,, -2HPR,LYS,45,8.13,4.49,,,, -2HPR,SER,46,7.63,4.88,,,, -2HPR,ILE,47,8.9,3.89,,,, -2HPR,MET,48,8.41,3.72,,,, -2HPR,GLY,49,8.07,,,,, -2HPR,VAL,50,,,,,, -2HPR,VAL,51,,,,,, -2HPR,SER,52,,,,,, -2HPR,LEU,53,7.26,4.37,,,, -2HPR,GLY,54,7.67,,,,, -2HPR,ILE,55,8.78,3.01,,,, -2HPR,ALA,56,7.8,4.67,,,, -2HPR,LYS,57,8.44,3.69,,,, -2HPR,GLY,58,9.02,,,,, -2HPR,ALA,59,7.85,4.54,,,, -2HPR,GLU,60,8.55,5.51,,,, -2HPR,ILE,61,9.12,5.54,,,, -2HPR,THR,62,8.97,5.34,,,, -2HPR,ILE,63,9.33,5.15,,,, -2HPR,SER,64,9.11,5.56,,,, -2HPR,ALA,65,9.06,5.8,,,, -2HPR,SER,66,8.78,5.43,,,, -2HPR,GLY,67,9.96,,,,, -2HPR,ALA,68,9.2,4.24,,,, -2HPR,ASP,69,8.2,5.19,,,, -2HPR,GLU,70,7.52,3.67,,,, -2HPR,ASN,71,8.5,4.49,,,, -2HPR,ASP,72,7.75,4.39,,,, -2HPR,ALA,73,8.22,2.52,,,, -2HPR,LEU,74,7.72,3.97,,,, -2HPR,ASN,75,8.12,4.57,,,, -2HPR,ALA,76,8.1,4.32,,,, -2HPR,LEU,77,8.44,4.03,,,, -2HPR,GLU,78,8.72,3.9,,,, -2HPR,GLU,79,8.1,4.23,,,, -2HPR,THR,80,8.47,4.18,,,, -2HPR,MET,81,8.44,3.98,,,, -2HPR,LYS,82,7.82,4.52,,,, -2HPR,GLU,84,8.26,4.43,,,, -2HPR,GLY,85,7.84,,,,, -2HPR,LEU,86,8.52,4.43,,,, -2HPR,GLY,87,,,,,, -2HPR,GLU,88,,,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,2HPR_,1,ALA,,,,,,,,,,,,,,,,,,,4.35,1.63,,,,,,,,,,,,,,,,,,,,,,,,,,,, +1,2HPR_,2,GLN,,,,,,,,,,,,,,,,,,8.99,5.73,,1.9,2.17,,,,,,,,,,,,,,,,2.24,2.29,,,,,,,,, +2,2HPR_,3,LYS,,,,,,,,,,,,,,,,,,8.97,4.5,,1.55,1.69,,1.04,,,1.06,,,2.89,2.89,,,,,,,1.27,1.29,,,,,,,,, +3,2HPR_,4,THR,,,,,,,,,,,,,,,,,,8.32,5.39,3.9,,,,,,,,,,,,,,,,,,1.3,,,,,,,,,, +4,2HPR_,5,PHE,,,,,,,,,,,,,,,,,,9.44,5.03,,2.94,2.55,7.13,7.13,,,,,7.22,7.22,,,,,,,,,,,6.99,,,,,,, +5,2HPR_,6,LYS,,,,,,,,,,,,,,,,,,9.25,5.19,,1.93,1.96,,1.46,,,1.46,,,3.11,3.68,,,,,,,1.79,1.79,,,,,,,,, +6,2HPR_,7,VAL,,,,,,,,,,,,,,,,,,9.19,4.47,2.41,,,,,,,,,,,,,,,0.93,,,1.06,,,,,,,,,, +7,2HPR_,8,THR,,,,,,,,,,,,,,,,,,9.17,4.52,4.45,,,,,,,,,,,,,,,,,,1.24,,,,,,,,,, +8,2HPR_,9,ALA,,,,,,,,,,,,,,,,,,6.99,4.44,1.63,,,,,,,,,,,,,,,,,,,,,,,,,,,, +9,2HPR_,10,ASP,,,,,,,,,,,,,,,,,,8.86,4.43,,2.8,2.8,,,,,,,,,,,,,,,,,,,,,,,,,, +10,2HPR_,11,SER,,,,,,,,,,,,,,,,,,8.59,4.61,,3.98,4.04,,,,,,,,,,,,,,,,,,,,,,,,,, +11,2HPR_,12,GLY,,,,,,,,,,,,,,,,,,7.94,3.92,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +12,2HPR_,13,ILE,,,,,,,,,,,,,,,,,,7.89,4.23,2.07,,,0.66,,,,,,,,,,,,,1.05,1.31,0.67,,,,,,,,,, +13,2HPR_,14,HIS,,,,,,,,,,,,,,,,,,6.72,4.98,,3.25,3.56,7.25,7.25,,,,,7.94,7.94,,,,,,,,,,,,,,,,,, +14,2HPR_,15,ALA,,,,,,,,,,,,,,,,,,8.79,3.92,1.6,,,,,,,,,,,,,,,,,,,,,,,,,,,, +15,2HPR_,16,ARG,,,,,,,,,,,,,,,,,,8.24,4.34,,1.79,2.37,,2.93,,,3.23,,,,,,,,,,,2.01,2.07,,,,,,,,, +16,2HPR_,17,PRO,,,,,,,,,,,,,,,,,,,4.44,,2.07,2.1,,3.33,,,3.42,,,,,,,,,,,1.77,1.87,,,,,,,,, +17,2HPR_,18,ALA,,,,,,,,,,,,,,,,,,8.11,3.75,1.31,,,,,,,,,,,,,,,,,,,,,,,,,,,, +18,2HPR_,19,THR,,,,,,,,,,,,,,,,,,8.02,3.82,4.57,,,,,,,,,,,,,,,,,,1.3,,,,,,,,,, +19,2HPR_,20,VAL,,,,,,,,,,,,,,,,,,7.49,3.86,2.17,,,,,,,,,,,,,,,1.0,,,1.05,,,,,,,,,, +20,2HPR_,21,LEU,,,,,,,,,,,,,,,,,,7.93,3.95,,1.4,1.97,0.73,0.73,,,,,,,,,,1.72,,,,,,,,,,,,,, +21,2HPR_,22,VAL,,,,,,,,,,,,,,,,,,8.42,4.26,2.12,,,,,,,,,,,,,,,0.93,,,1.02,,,,,,,,,, +22,2HPR_,23,GLN,,,,,,,,,,,,,,,,,,8.7,4.1,,2.21,2.38,,,,,,,,,,,,,,,,2.5,2.67,,,,,,,,, +23,2HPR_,24,THR,,,,,,,,,,,,,,,,,,8.03,4.07,4.5,,,,,,,,,,,,,,,,,,1.33,,,,,,,,,, +24,2HPR_,25,ALA,,,,,,,,,,,,,,,,,,8.62,4.03,1.52,,,,,,,,,,,,,,,,,,,,,,,,,,,, +25,2HPR_,26,SER,,,,,,,,,,,,,,,,,,8.26,4.25,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +26,2HPR_,27,LYS,,,,,,,,,,,,,,,,,,7.41,4.08,,1.67,1.73,,,,,,,,3.03,3.03,,,,,,,1.37,1.37,,,,,,,,, +27,2HPR_,28,TYR,,,,,,,,,,,,,,,,,,7.5,4.49,,2.66,3.24,7.35,7.35,,,,,6.8,6.8,,,,,,,,,,,,,,,,,, +28,2HPR_,29,ASP,,,,,,,,,,,,,,,,,,11.24,4.57,,2.76,2.76,,,,,,,,,,,,,,,,,,,,,,,,,, +29,2HPR_,30,ALA,,,,,,,,,,,,,,,,,,9.56,4.26,1.06,,,,,,,,,,,,,,,,,,,,,,,,,,,, +30,2HPR_,31,ASP,,,,,,,,,,,,,,,,,,8.17,4.72,,2.72,2.77,,,,,,,,,,,,,,,,,,,,,,,,,, +31,2HPR_,32,VAL,,,,,,,,,,,,,,,,,,9.11,5.16,1.83,,,,,,,,,,,,,,,0.9,,,0.95,,,,,,,,,, +32,2HPR_,33,ASN,,,,,,,,,,,,,,,,,,9.26,5.76,,2.53,2.62,,,,,,,,,,,,,,,,,,,,,,,,,, +33,2HPR_,34,LEU,,,,,,,,,,,,,,,,,,9.27,5.21,,1.53,1.67,0.85,0.85,,,,,,,,,,1.6,,,,,,,,,,,,,, +34,2HPR_,35,GLU,,,,,,,,,,,,,,,,,,9.46,5.67,,1.99,2.15,,,,,,,,,,,,,,,,2.09,2.22,,,,,,,,, +35,2HPR_,36,TYR,,,,,,,,,,,,,,,,,,9.06,5.23,,2.81,3.21,7.35,7.35,,,,,7.07,7.07,,,,,,,,,,,,,,,,,, +36,2HPR_,37,ASN,,,,,,,,,,,,,,,,,,9.56,4.29,,1.65,2.87,,,,,,,,,,,,,,,,,,,,,,,,,, +37,2HPR_,38,GLY,,,,,,,,,,,,,,,,,,9.08,3.9699999999999998,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +38,2HPR_,39,LYS,,,,,,,,,,,,,,,,,,8.07,4.75,,1.95,2.01,,1.49,,,1.49,,,3.1,3.1,,,,,,,1.55,1.81,,,,,,,,, +39,2HPR_,40,THR,,,,,,,,,,,,,,,,,,8.45,5.5,3.93,,,,,,,,,,,,,,,,,,1.15,,,,,,,,,, +40,2HPR_,41,VAL,,,,,,,,,,,,,,,,,,9.35,4.83,2.26,,,,,,,,,,,,,,,0.9,,,0.99,,,,,,,,,, +41,2HPR_,42,ASN,,,,,,,,,,,,,,,,,,8.48,5.04,,3.03,3.06,,,7.18,7.73,,,,,,,,,,,,,,,,,,,,,, +42,2HPR_,43,LEU,,,,,,,,,,,,,,,,,,9.05,4.22,,1.18,1.59,0.95,0.98,,,,,,,,,,1.94,,,,,,,,,,,,,, +43,2HPR_,44,LYS,,,,,,,,,,,,,,,,,,8.13,4.49,,1.81,1.81,,,,,,,,,,,,,,,,,,,,,,,,,, +44,2HPR_,45,SER,,,,,,,,,,,,,,,,,,7.63,4.88,,3.86,4.24,,,,,,,,,,,,,,,,,,,,,,,,,, +45,2HPR_,46,ILE,,,,,,,,,,,,,,,,,,8.9,3.89,1.93,,,1.02,,,,,,,,,,,,,1.24,1.64,1.04,,,,,,,,,, +46,2HPR_,47,MET,,,,,,,,,,,,,,,,,,8.41,3.72,,1.09,2.26,,,,,,,,,,,,,,,,,,,,,,,,,, +47,2HPR_,48,GLY,,,,,,,,,,,,,,,,,,8.07,4.025,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +48,2HPR_,49,VAL,,,,,,,,,,,,,,,,,,7.93,3.69,2.17,,,,,,,,,,,,,,,0.84,,,1.12,,,,,,,,,, +49,2HPR_,50,MET,,,,,,,,,,,,,,,,,,8.43,4.31,,2.15,2.15,,,,,,,,,,,,,,,,,,,,,,,,,, +50,2HPR_,51,SER,,,,,,,,,,,,,,,,,,8.11,4.56,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +51,2HPR_,52,LEU,,,,,,,,,,,,,,,,,,7.26,4.37,,1.65,2.08,1.12,1.12,,,,,,,,,,,,,,,,,,,,,,,, +52,2HPR_,53,GLY,,,,,,,,,,,,,,,,,,7.67,3.9499999999999997,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +53,2HPR_,54,ILE,,,,,,,,,,,,,,,,,,8.78,3.01,1.53,,,-0.08,,,,,,,,,,,,,0.77,1.37,0.58,,,,,,,,,, +54,2HPR_,55,ALA,,,,,,,,,,,,,,,,,,7.8,4.67,1.58,,,,,,,,,,,,,,,,,,,,,,,,,,,, +55,2HPR_,56,LYS,,,,,,,,,,,,,,,,,,8.44,3.69,,1.68,2.2,,,,,,,,3.11,3.11,,,,,,,1.29,1.38,,,,,,,,, +56,2HPR_,57,GLY,,,,,,,,,,,,,,,,,,9.02,4.14,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +57,2HPR_,58,ALA,,,,,,,,,,,,,,,,,,7.85,4.54,1.61,,,,,,,,,,,,,,,,,,,,,,,,,,,, +58,2HPR_,59,GLU,,,,,,,,,,,,,,,,,,8.55,5.51,,2.1,2.24,,,,,,,,,,,,,,,,2.22,2.41,,,,,,,,, +59,2HPR_,60,ILE,,,,,,,,,,,,,,,,,,9.12,5.54,2.0,,,0.98,,,,,,,,,,,,,1.15,1.79,0.74,,,,,,,,,, +60,2HPR_,61,THR,,,,,,,,,,,,,,,,,,8.97,5.34,4.13,,,,,,,,,,,,,,,,,,1.13,,,,,,,,,, +61,2HPR_,62,ILE,,,,,,,,,,,,,,,,,,9.33,5.15,1.94,,,0.92,,,,,,,,,,,,,1.08,1.83,0.75,,,,,,,,,, +62,2HPR_,63,SER,,,,,,,,,,,,,,,,,,9.11,5.56,,3.81,3.91,,,,,,,,,,,,,,,,,,,,,,,,,, +63,2HPR_,64,ALA,,,,,,,,,,,,,,,,,,9.06,5.8,1.25,,,,,,,,,,,,,,,,,,,,,,,,,,,, +64,2HPR_,65,SER,,,,,,,,,,,,,,,,,,8.78,5.43,,3.78,3.88,,,,,,,,,,,,,,,,,,,,,,,,,, +65,2HPR_,66,GLY,,,,,,,,,,,,,,,,,,9.96,4.4350000000000005,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +66,2HPR_,67,ALA,,,,,,,,,,,,,,,,,,9.2,4.24,1.6,,,,,,,,,,,,,,,,,,,,,,,,,,,, +67,2HPR_,68,ASP,,,,,,,,,,,,,,,,,,8.2,5.19,,2.87,3.38,,,,,,,,,,,,,,,,,,,,,,,,,, +68,2HPR_,69,GLU,,,,,,,,,,,,,,,,,,7.52,3.67,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +69,2HPR_,70,ASN,,,,,,,,,,,,,,,,,,8.5,4.49,,2.84,2.84,,,7.17,7.82,,,,,,,,,,,,,,,,,,,,,, +70,2HPR_,71,ASP,,,,,,,,,,,,,,,,,,7.75,4.39,,2.69,2.78,,,,,,,,,,,,,,,,,,,,,,,,,, +71,2HPR_,72,ALA,,,,,,,,,,,,,,,,,,8.22,2.52,0.89,,,,,,,,,,,,,,,,,,,,,,,,,,,, +72,2HPR_,73,LEU,,,,,,,,,,,,,,,,,,7.72,3.97,,1.7,1.7,0.95,0.85,,,,,,,,,,1.86,,,,,,,,,,,,,, +73,2HPR_,74,ASN,,,,,,,,,,,,,,,,,,8.12,4.57,,2.94,2.94,,,6.91,7.83,,,,,,,,,,,,,,,,,,,,,, +74,2HPR_,75,ALA,,,,,,,,,,,,,,,,,,8.1,4.32,1.64,,,,,,,,,,,,,,,,,,,,,,,,,,,, +75,2HPR_,76,LEU,,,,,,,,,,,,,,,,,,8.44,4.03,,2.08,1.18,0.89,1.01,,,,,,,,,,1.78,,,,,,,,,,,,,, +76,2HPR_,77,GLU,,,,,,,,,,,,,,,,,,8.72,3.9,,2.33,2.52,,,,,,,,,,,,,,,,2.43,2.48,,,,,,,,, +77,2HPR_,78,GLU,,,,,,,,,,,,,,,,,,8.1,4.23,,2.31,2.32,,,,,,,,,,,,,,,,2.44,2.52,,,,,,,,, +78,2HPR_,79,THR,,,,,,,,,,,,,,,,,,8.47,4.18,4.24,,,,,,,,,,,,,,,,,,1.17,,,,,,,,,, +79,2HPR_,80,MET,,,,,,,,,,,,,,,,,,8.44,3.98,,1.59,2.14,,,,,,,,,,,,,,,,,,,,,,,,,, +80,2HPR_,81,LYS,,,,,,,,,,,,,,,,,,7.82,4.52,,2.11,2.11,,1.91,,,1.91,,,3.16,3.16,,,,,,,1.7,1.83,,,,,,,,, +81,2HPR_,82,SER,,,,,,,,,,,,,,,,,,9.3,4.3,,4.1,4.16,,,,,,,,,,,,,,,,,,,,,,,,,, +82,2HPR_,83,GLU,,,,,,,,,,,,,,,,,,8.26,4.43,,1.98,2.09,,,,,,,,,,,,,,,,2.22,2.5,,,,,,,,, +83,2HPR_,84,GLY,,,,,,,,,,,,,,,,,,7.84,4.025,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +84,2HPR_,85,LEU,,,,,,,,,,,,,,,,,,8.52,4.43,,1.27,2.14,0.81,0.86,,,,,,,,,,1.68,,,,,,,,,,,,,, +85,2HPR_,86,GLY,,,,,,,,,,,,,,,,,,7.38,4.5600000000000005,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +86,2HPR_,87,GLN,,,,,,,,,,,,,,,,,,8.56,4.68,,2.24,2.16,,,,,,,,,,,,,,,,2.31,2.34,,,,,,,,, diff --git a/train_model/test_targets/2HPWA.csv b/train_model/test_targets/2HPWA.csv index bb5a3eb..d27c3f2 100644 --- a/train_model/test_targets/2HPWA.csv +++ b/train_model/test_targets/2HPWA.csv @@ -1,229 +1,220 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2HPWA,THR,5,7.77,4.36,174.75,61.73,,112.78 -2HPWA,GLU,6,8.69,4.03,179.35,58.63,29.13,120.98 -2HPWA,GLY,7,8.82,,175.65,47.33,,108.58 -2HPWA,ALA,8,7.78,4.11,181.15,55.13,18.23,120.08 -2HPWA,LYS,9,7.83,4.01,178.45,59.13,31.73,118.88 -2HPWA,LEU,10,7.4,3.83,176.05,56.33,40.03,116.88 -2HPWA,PHE,11,7.43,4.69,176.25,57.63,39.33,112.28 -2HPWA,GLU,12,7.23,4.24,173.95,57.73,29.33,120.48 -2HPWA,LYS,13,7.74,4.61,173.85,54.63,34.13,115.68 -2HPWA,GLU,14,8.22,4.68,,57.13,30.33, -2HPWA,ILE,15,8.67,5.19,172.85,58.83,40.03,122.88 -2HPWA,PRO,16,,,,63.13,32.03, -2HPWA,TYR,17,8.13,,174.05,53.23,41.73,125.68 -2HPWA,ILE,18,9.19,,174.25,58.73,39.03,133.28 -2HPWA,THR,19,8.12,5.54,173.65,61.83,71.33,121.18 -2HPWA,GLU,20,8.94,,173.45,55.73,32.13,126.58 -2HPWA,LEU,21,9.06,5.67,174.35,54.43,,127.38 -2HPWA,GLU,22,8.35,4.71,174.35,55.23,31.63,127.18 -2HPWA,GLY,23,8.57,,,43.43,,112.78 -2HPWA,ASP,24,7.67,4.88,176.45,53.53,43.03,120.78 -2HPWA,VAL,25,8.7,,,61.43,,124.78 -2HPWA,GLU,26,8.41,4.15,174.55,56.73,26.93,122.98 -2HPWA,GLY,27,8.18,,174.45,45.73,,105.78 -2HPWA,MET,28,8.0,4.44,174.55,55.53,31.83,121.68 -2HPWA,LYS,29,8.32,5.09,177.15,55.43,33.33,124.38 -2HPWA,PHE,30,8.22,,172.85,55.23,40.93,117.98 -2HPWA,ILE,31,7.44,5.06,175.25,60.13,40.53,120.98 -2HPWA,ILE,32,9.22,,174.65,59.33,,124.78 -2HPWA,LYS,33,8.93,5.41,176.35,54.53,34.73,126.48 -2HPWA,GLY,34,9.84,,172.65,45.53,,112.68 -2HPWA,GLU,35,8.18,4.74,175.25,55.93,32.83,122.18 -2HPWA,GLY,36,8.23,,173.35,45.63,,113.88 -2HPWA,THR,37,9.82,5.33,172.55,60.33,73.63,116.78 -2HPWA,GLY,38,8.55,,172.55,43.63,,105.58 -2HPWA,ASP,39,8.69,5.21,176.45,52.03,41.83,124.28 -2HPWA,ALA,40,10.1,4.71,178.25,54.03,20.33,128.08 -2HPWA,THR,41,8.75,4.3,176.95,65.83,,110.78 -2HPWA,THR,42,7.06,4.45,175.05,61.33,71.43,108.18 -2HPWA,GLY,43,8.33,,174.05,46.63,,114.58 -2HPWA,THR,44,7.6,5.19,174.55,63.93,69.83,111.88 -2HPWA,ILE,45,10.12,,174.05,60.93,41.83,132.88 -2HPWA,LYS,46,8.46,5.26,175.15,55.23,35.43,125.58 -2HPWA,ALA,47,7.91,4.71,173.55,52.43,21.73,120.88 -2HPWA,LYS,48,7.57,,174.35,54.83,34.83,118.88 -2HPWA,TYR,49,9.53,,,55.43,40.53,127.28 -2HPWA,ILE,50,9.2,,,60.93,42.33,120.58 -2HPWA,CYS,51,9.0,5.44,,58.53,26.33,127.08 -2HPWA,THR,52,8.79,4.42,,64.13,,121.38 -2HPWA,THR,53,7.97,4.37,174.15,61.93,69.23,109.78 -2HPWA,GLY,54,7.38,,171.85,45.13,,110.68 -2HPWA,ASP,55,8.27,4.91,,54.03,40.53, -2HPWA,LEU,56,9.72,3.98,177.45,53.53,40.73,130.68 -2HPWA,PRO,57,,,,64.23,30.93, -2HPWA,VAL,58,6.17,,172.15,57.73,31.83,107.58 -2HPWA,PRO,59,,,,62.73,32.63, -2HPWA,TRP,60,8.66,3.83,178.45,61.43,31.03,130.18 -2HPWA,ALA,61,9.54,4.18,,56.33,18.43,116.88 -2HPWA,THR,62,7.13,,174.05,63.73,69.63,98.88 -2HPWA,ILE,63,7.26,,,57.63,41.63,120.68 -2HPWA,LEU,64,7.15,,,58.63,40.93,124.88 -2HPWA,SER,65,10.29,,175.85,59.33,61.63,117.08 -2HPWA,SER,66,7.55,,,64.13,62.53,120.78 -2HPWA,LEU,67,6.96,,,,, -2HPWA,VAL,71,,,,,, -2HPWA,PHE,72,8.5,,175.35,55.83,34.83,120.78 -2HPWA,CYS,73,6.93,4.69,172.35,57.43,27.03,114.98 -2HPWA,PHE,74,7.13,4.76,,58.23,38.13,117.58 -2HPWA,ALA,75,7.07,4.01,,,, -2HPWA,LYS,76,8.31,,,56.13,32.43, -2HPWA,TYR,77,,,,,, -2HPWA,PRO,78,,,,61.93,31.93, -2HPWA,ARG,79,8.79,,,58.33,29.83,118.78 -2HPWA,HIS,80,7.99,,174.55,57.03,30.43,111.28 -2HPWA,ILE,81,6.62,3.97,173.75,60.33,39.13,122.38 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+185,2HPWA,202,LEU,176.9,53.1,42.5,,,,,,,,,,,,,,,8.57,,,,,,,,,,,,,,,,,,,,,,,,,,115.6,,,, +186,2HPWA,203,THR,173.5,59.5,70.3,,,,,,,,,,,,,,,9.17,4.79,,,,,,,,,,,,,,,,,,,,,,,,,112.9,,,, +187,2HPWA,204,VAL,173.7,61.5,34.3,,,,,,,,,,,,,,,8.21,,,,,,,,,,,,,,,,,,,,,,,,,,119.2,,,, +188,2HPWA,205,TRP,175.4,57.3,33.9,,,,,,,,,,,,,,,8.67,,,,,,,,,,,,,,,,,,,,,,,,,,127.0,,,, +189,2HPWA,206,THR,172.7,62.1,70.1,,,,,,,,,,,,,,,8.82,5.08,,,,,,,,,,,,,,,,,,,,,,,,,123.5,,,, +190,2HPWA,207,SER,173.6,56.4,64.6,,,,,,,,,,,,,,,9.33,4.62,,,,,,,,,,,,,,,,,,,,,,,,,121.4,,,, +191,2HPWA,208,PHE,,54.7,40.0,,,,,,,,,,,,,,,8.84,,,,,,,,,,,,,,,,,,,,,,,,,,128.5,,,, +192,2HPWA,209,GLY,173.8,44.9,,,,,,,,,,,,,,,,8.77,4.275,,,,,,,,,,,,,,,,,,,,,,,,,109.0,,,, +193,2HPWA,210,LYS,175.9,52.9,35.5,,,,,,,,,,,,,,,8.08,4.74,,,,,,,,,,,,,,,,,,,,,,,,,120.2,,,, +194,2HPWA,211,ASP,176.5,50.6,40.8,,,,,,,,,,,,,,,12.68,,,,,,,,,,,,,,,,,,,,,,,,,,128.0,,,, +195,2HPWA,212,PRO,,63.6,31.2,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +196,2HPWA,213,ASP,174.8,54.1,40.9,,,,,,,,,,,,,,,7.89,4.71,,,,,,,,,,,,,,,,,,,,,,,,,116.3,,,, +197,2HPWA,214,ASP,174.5,52.3,40.8,,,,,,,,,,,,,,,7.46,4.79,,,,,,,,,,,,,,,,,,,,,,,,,120.0,,,, +198,2HPWA,215,ASP,176.4,52.8,40.6,,,,,,,,,,,,,,,8.52,4.88,,,,,,,,,,,,,,,,,,,,,,,,,124.1,,,, +199,2HPWA,216,GLU,177.4,57.4,32.1,,,,,,,,,,,,,,,8.66,4.51,,,,,,,,,,,,,,,,,,,,,,,,,118.4,,,, +200,2HPWA,217,THR,175.6,61.4,71.5,,,,,,,,,,,,,,,8.75,4.52,,,,,,,,,,,,,,,,,,,,,,,,,111.8,,,, +201,2HPWA,218,ASP,174.8,54.0,40.1,,,,,,,,,,,,,,,9.59,5.06,,,,,,,,,,,,,,,,,,,,,,,,,125.6,,,, +202,2HPWA,219,HIS,169.1,55.0,32.0,,,,,,,,,,,,,,,7.81,5.48,,,,,,,,,,,,,,,,,,,,,,,,,123.0,,,, +203,2HPWA,220,LEU,176.3,52.9,45.0,,,,,,,,,,,,,,,7.99,,,,,,,,,,,,,,,,,,,,,,,,,,119.1,,,, +204,2HPWA,221,THR,173.5,59.1,69.0,,,,,,,,,,,,,,,7.54,5.52,,,,,,,,,,,,,,,,,,,,,,,,,116.6,,,, +205,2HPWA,222,ILE,177.4,58.9,42.9,,,,,,,,,,,,,,,8.65,,,,,,,,,,,,,,,,,,,,,,,,,,111.5,,,, +206,2HPWA,223,VAL,174.4,63.4,33.3,,,,,,,,,,,,,,,8.06,4.84,,,,,,,,,,,,,,,,,,,,,,,,,121.7,,,, +207,2HPWA,224,GLU,172.3,53.5,35.1,,,,,,,,,,,,,,,9.75,,,,,,,,,,,,,,,,,,,,,,,,,,129.4,,,, +208,2HPWA,225,VAL,176.1,60.4,34.5,,,,,,,,,,,,,,,9.73,,,,,,,,,,,,,,,,,,,,,,,,,,126.5,,,, +209,2HPWA,226,ILE,174.9,59.7,39.4,,,,,,,,,,,,,,,9.74,,,,,,,,,,,,,,,,,,,,,,,,,,128.5,,,, +210,2HPWA,227,LYS,174.4,54.4,35.7,,,,,,,,,,,,,,,8.13,,,,,,,,,,,,,,,,,,,,,,,,,,123.4,,,, +211,2HPWA,228,ALA,176.9,50.7,17.1,,,,,,,,,,,,,,,7.82,4.8,,,,,,,,,,,,,,,,,,,,,,,,,120.9,,,, +212,2HPWA,229,VAL,174.1,61.0,34.4,,,,,,,,,,,,,,,8.92,3.9,,,,,,,,,,,,,,,,,,,,,,,,,122.5,,,, +213,2HPWA,230,ASP,177.8,52.1,41.1,,,,,,,,,,,,,,,8.16,4.39,,,,,,,,,,,,,,,,,,,,,,,,,122.9,,,, +214,2HPWA,231,LEU,178.3,56.2,37.9,,,,,,,,,,,,,,,9.12,,,,,,,,,,,,,,,,,,,,,,,,,,129.9,,,, +215,2HPWA,232,GLU,180.0,58.0,28.0,,,,,,,,,,,,,,,8.55,4.2,,,,,,,,,,,,,,,,,,,,,,,,,118.0,,,, +216,2HPWA,233,THR,175.6,63.5,69.8,,,,,,,,,,,,,,,8.21,4.17,,,,,,,,,,,,,,,,,,,,,,,,,108.3,,,, +217,2HPWA,234,TYR,174.9,55.7,34.8,,,,,,,,,,,,,,,7.73,4.49,,,,,,,,,,,,,,,,,,,,,,,,,122.1,,,, +218,2HPWA,235,ARG,180.3,57.9,28.6,,,,,,,,,,,,,,,6.57,3.27,,,,,,,,,,,,,,,,,,,,,,,,,124.0,,,, diff --git a/train_model/test_targets/2HSHA.csv b/train_model/test_targets/2HSHA.csv index 0d95548..aab5fce 100644 --- a/train_model/test_targets/2HSHA.csv +++ b/train_model/test_targets/2HSHA.csv @@ -1,106 +1,104 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2HSHA,MET,1,,,,,, -2HSHA,VAL,2,8.63,4.36,,,, -2HSHA,LYS,3,8.434999999999999,4.62,,,, -2HSHA,GLN,4,8.69,4.715,,,, -2HSHA,ILE,5,8.64,4.365,,,, -2HSHA,GLU,6,8.91,4.62,,,, -2HSHA,SER,7,7.42,4.92,,,, -2HSHA,LYS,8,9.39,3.98,,,, -2HSHA,THR,9,8.15,4.06,,,, -2HSHA,ALA,10,7.92,4.26,,,, -2HSHA,PHE,11,8.07,4.07,,,, -2HSHA,GLN,12,8.14,3.64,,,, -2HSHA,GLU,13,8.28,4.03,,,, -2HSHA,ALA,14,7.83,4.1,,,, -2HSHA,LEU,15,7.6,3.75,,,, -2HSHA,ASP,16,8.1,4.39,,,, -2HSHA,ALA,17,8.15,4.24,,,, -2HSHA,ALA,18,7.19,3.97,,,, -2HSHA,GLY,19,7.62,,,,, -2HSHA,ASP,20,8.99,4.69,,,, -2HSHA,LYS,21,7.81,4.36,,,, -2HSHA,LEU,22,8.78,4.45,,,, -2HSHA,VAL,23,9.02,4.9,,,, -2HSHA,VAL,24,9.175,4.48,,,, -2HSHA,VAL,25,9.17,4.71,,,, -2HSHA,ASP,26,8.46,4.31,,,, -2HSHA,PHE,27,8.79,5.11,,,, -2HSHA,SER,28,8.67,4.89,,,, -2HSHA,ALA,29,7.36,4.86,,,, -2HSHA,THR,30,9.37,3.83,,,, -2HSHA,TRP,31,6.79,4.64,,,, -2HSHA,CYS,32,6.52,4.48,,,, -2HSHA,GLY,33,,,,,, -2HSHA,PRO,34,,4.43,,,, -2HSHA,CYS,35,7.59,4.07,,,, -2HSHA,LYS,36,7.79,4.01,,,, -2HSHA,MET,37,7.83,4.31,,,, -2HSHA,ILE,38,7.62,4.69,,,, -2HSHA,LYS,39,7.68,4.39,,,, -2HSHA,PRO,40,,4.49,,,, -2HSHA,PHE,41,7.45,4.529999999999999,,,, -2HSHA,PHE,42,8.875,4.050000000000001,,,, -2HSHA,HIS,43,8.395,3.835,,,, -2HSHA,SER,44,8.415,4.18,,,, -2HSHA,LEU,45,8.085,3.87,,,, -2HSHA,SER,46,6.77,3.15,,,, -2HSHA,GLU,47,6.835,4.145,,,, -2HSHA,LYS,48,7.215,4.09,,,, -2HSHA,TYR,49,7.925,4.855,,,, -2HSHA,SER,50,7.855,4.5,,,, -2HSHA,ASN,51,9.06,4.85,,,, -2HSHA,VAL,52,7.51,4.53,,,, -2HSHA,ILE,53,,,,,, -2HSHA,PHE,54,,,,,, -2HSHA,LEU,55,,,,,, -2HSHA,GLU,56,,,,,, -2HSHA,VAL,57,,,,,, -2HSHA,ASP,58,,,,,, -2HSHA,VAL,59,,,,,, -2HSHA,ASP,60,,,,,, -2HSHA,ASP,61,,,,,, -2HSHA,CYS,62,,,,,, -2HSHA,GLN,63,,,,,, -2HSHA,ASP,64,,,,,, -2HSHA,VAL,65,,,,,, -2HSHA,ALA,66,,,,,, -2HSHA,SER,67,,,,,, -2HSHA,GLU,68,,,,,, -2HSHA,CYS,69,,,,,, -2HSHA,GLU,70,,,,,, -2HSHA,VAL,71,,,,,, -2HSHA,LYS,72,,,,,, -2HSHA,SER,73,,,,,, -2HSHA,MET,74,,,,,, -2HSHA,PRO,75,,,,,, -2HSHA,THR,76,,,,,, -2HSHA,PHE,77,,,,,, -2HSHA,GLN,78,,,,,, -2HSHA,PHE,79,,,,,, -2HSHA,PHE,80,,,,,, -2HSHA,LYS,81,,,,,, -2HSHA,LYS,82,,,,,, -2HSHA,GLY,83,,,,,, -2HSHA,GLN,84,,,,,, -2HSHA,LYS,85,,,,,, -2HSHA,VAL,86,,,,,, -2HSHA,GLY,87,,,,,, -2HSHA,GLU,88,,,,,, -2HSHA,PHE,89,,,,,, -2HSHA,SER,90,,,,,, -2HSHA,GLY,91,,,,,, -2HSHA,ALA,92,,,,,, -2HSHA,ASN,93,,,,,, -2HSHA,LYS,94,,,,,, -2HSHA,GLU,95,8.39,4.13,,,, -2HSHA,LYS,96,7.78,3.89,,,, -2HSHA,LEU,97,7.96,4.2,,,, -2HSHA,GLU,98,7.85,3.89,,,, -2HSHA,ALA,99,8.35,4.16,,,, -2HSHA,THR,100,8.03,3.72,,,, -2HSHA,ILE,101,7.475,3.28,,,, -2HSHA,ASN,102,7.529999999999999,4.37,,,, -2HSHA,GLU,103,7.720000000000001,4.19,,,, -2HSHA,LEU,104,7.41,4.46,,,, -2HSHA,VAL,105,8.06,4.12,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,2HSHA,2,VAL,,,,,,,,,,,,,,,,,,8.63,4.36,1.77,,,,,,,,,,,,,,,0.53,,,0.91,,,,,,,,,, +1,2HSHA,3,LYS,,,,,,,,,,,,,,,,,,8.43,4.61,,1.78,1.92,,,,,,,,3.01,3.01,,,,,,,1.35,1.42,,,,,,,,, +2,2HSHA,4,GLN,,,,,,,,,,,,,,,,,,8.7,4.67,,2.11,2.11,,,,,,,,,,6.93,7.61,,,,,2.32,2.39,,,,,,,,, +3,2HSHA,5,ILE,,,,,,,,,,,,,,,,,,8.63,4.38,2.28,,,,,,,,,,,,,,,,,,1.11,,,,,,,,,, +4,2HSHA,6,GLU,,,,,,,,,,,,,,,,,,8.91,4.62,,2.02,2.02,,,,,,,,,,,,,,,,2.28,2.35,,,,,,,,, +5,2HSHA,7,SER,,,,,,,,,,,,,,,,,,7.42,4.92,,4.14,4.29,,,,,,,,,,,,,,,,,,,,,,,,,, +6,2HSHA,8,LYS,,,,,,,,,,,,,,,,,,9.39,3.98,,1.88,1.95,,1.69,,,1.73,,,3.0,3.0,,,,,,,1.49,1.53,,,,,,,,, +7,2HSHA,9,THR,,,,,,,,,,,,,,,,,,8.15,4.06,,,,,,,,,,,,,,,,,,,1.28,,,,,,,,,, +8,2HSHA,10,ALA,,,,,,,,,,,,,,,,,,7.92,4.26,1.65,,,,,,,,,,,,,,,,,,,,,,,,,,,, +9,2HSHA,11,PHE,,,,,,,,,,,,,,,,,,8.07,4.07,,3.11,3.37,6.94,6.94,,,,,7.02,7.02,,,,,,,,,,,6.63,,,,,,, +10,2HSHA,12,GLN,,,,,,,,,,,,,,,,,,8.14,3.64,,2.18,2.26,,,,,,,,,,6.78,7.64,,,,,2.44,2.53,,,,,,,,, +11,2HSHA,13,GLU,,,,,,,,,,,,,,,,,,8.28,4.03,,2.02,2.11,,,,,,,,,,,,,,,,2.26,2.52,,,,,,,,, +12,2HSHA,14,ALA,,,,,,,,,,,,,,,,,,7.83,4.1,1.37,,,,,,,,,,,,,,,,,,,,,,,,,,,, +13,2HSHA,15,LEU,,,,,,,,,,,,,,,,,,7.6,3.75,,1.09,1.58,0.13,0.07,,,,,,,,,,0.94,,,,,,,,,,,,,, +14,2HSHA,16,ASP,,,,,,,,,,,,,,,,,,8.1,4.39,,2.69,2.76,,,,,,,,,,,,,,,,,,,,,,,,,, +15,2HSHA,17,ALA,,,,,,,,,,,,,,,,,,8.15,4.24,1.49,,,,,,,,,,,,,,,,,,,,,,,,,,,, +16,2HSHA,18,ALA,,,,,,,,,,,,,,,,,,7.19,3.97,1.43,,,,,,,,,,,,,,,,,,,,,,,,,,,, +17,2HSHA,19,GLY,,,,,,,,,,,,,,,,,,7.62,3.895,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +18,2HSHA,20,ASP,,,,,,,,,,,,,,,,,,8.99,4.69,,2.81,2.81,,,,,,,,,,,,,,,,,,,,,,,,,, +19,2HSHA,21,LYS,,,,,,,,,,,,,,,,,,7.81,4.36,,1.96,1.96,,1.7,,,1.7,,,3.11,3.11,,,,,,,1.6,1.6,,,,,,,,, +20,2HSHA,22,LEU,,,,,,,,,,,,,,,,,,8.78,4.45,,2.02,2.02,0.91,1.09,,,,,,,,,,1.49,,,,,,,,,,,,,, +21,2HSHA,23,VAL,,,,,,,,,,,,,,,,,,9.02,4.9,2.04,,,,,,,,,,,,,,,0.67,,,0.88,,,,,,,,,, +22,2HSHA,24,VAL,,,,,,,,,,,,,,,,,,9.2,4.49,1.55,,,,,,,,,,,,,,,0.48,,,0.57,,,,,,,,,, +23,2HSHA,25,VAL,,,,,,,,,,,,,,,,,,9.16,4.7,2.02,,,,,,,,,,,,,,,0.07,,,0.96,,,,,,,,,, +24,2HSHA,26,ASP,,,,,,,,,,,,,,,,,,8.46,4.31,,2.33,2.33,,,,,,,,,,,,,,,,,,,,,,,,,, +25,2HSHA,27,PHE,,,,,,,,,,,,,,,,,,8.79,5.11,,2.47,2.98,6.89,6.89,,,,,7.36,7.36,,,,,,,,,,,7.36,,,,,,, +26,2HSHA,28,SER,,,,,,,,,,,,,,,,,,8.67,4.89,,3.5,3.5,,,,,,,,,,,,,,,,,,,,,,,,,, +27,2HSHA,29,ALA,,,,,,,,,,,,,,,,,,7.36,4.86,0.47,,,,,,,,,,,,,,,,,,,,,,,,,,,, +28,2HSHA,30,THR,,,,,,,,,,,,,,,,,,9.37,3.83,4.18,,,,,,,,,,,,,,,,,,1.27,,,,,,,,,, +29,2HSHA,31,TRP,,,,,,,,,,,,,,,,,,6.79,4.64,,3.22,3.65,7.31,,,,,,11.21,,7.45,,,,,,,,,7.23,,7.5,7.17,,,,, +30,2HSHA,32,CYS,,,,,,,,,,,,,,,,,,6.52,4.48,,1.81,2.48,,,,,,,,,,,,,,,,,,,,,,,,,, +31,2HSHA,33,GLY,,,,,,,,,,,,,,,,,,,4.109999999999999,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +32,2HSHA,34,PRO,,,,,,,,,,,,,,,,,,,4.43,,1.87,2.53,,4.62,,,3.72,,,,,,,,,,,2.1,2.29,,,,,,,,, +33,2HSHA,35,CYS,,,,,,,,,,,,,,,,,,7.59,4.07,,2.92,3.49,,,,,,,,,,,,,,,,,,,,,,,,,, +34,2HSHA,36,LYS,,,,,,,,,,,,,,,,,,7.79,4.01,,2.0,2.09,,1.76,,,1.76,,,3.02,3.02,,,,,,,1.51,1.59,,,,,,,,, +35,2HSHA,37,MET,,,,,,,,,,,,,,,,,,7.83,4.31,,2.3,2.3,,,,,,,,,,,,,,,,2.67,2.81,,,,,,,,, +36,2HSHA,38,ILE,,,,,,,,,,,,,,,,,,7.62,4.69,2.0,,,1.01,,,,,,,,,,,,,1.84,1.93,1.29,,,,,,,,,, +37,2HSHA,39,LYS,,,,,,,,,,,,,,,,,,7.68,4.39,,2.06,1.73,,,,,,,,,,,,,,,,,,,,,,,,,, +38,2HSHA,40,PRO,,,,,,,,,,,,,,,,,,,4.49,,2.02,2.42,,3.82,,,3.91,,,,,,,,,,,2.22,2.09,,,,,,,,, +39,2HSHA,41,PHE,,,,,,,,,,,,,,,,,,7.44,4.55,,3.27,3.54,7.32,7.32,,,,,7.56,7.56,,,,,,,,,,,7.56,,,,,,, +40,2HSHA,42,PHE,,,,,,,,,,,,,,,,,,8.86,4.07,,3.21,3.6,7.4,7.4,,,,,7.69,7.69,,,,,,,,,,,7.69,,,,,,, +41,2HSHA,43,HIS,,,,,,,,,,,,,,,,,,8.37,3.8,,3.23,3.28,,7.39,,,,,8.1,,,,,,,,,,,,,,,,,,, +42,2HSHA,44,SER,,,,,,,,,,,,,,,,,,8.5,4.14,,3.99,3.99,,,,,,,,,,,,,,,,,,,,,,,,,, +43,2HSHA,45,LEU,,,,,,,,,,,,,,,,,,8.27,3.87,,1.21,1.68,,,,,,,,,,,,,,,,,,,,,,,,,, +44,2HSHA,46,SER,,,,,,,,,,,,,,,,,,6.75,2.98,,2.48,2.48,,,,,,,,,,,,,,,,,,,,,,,,,, +45,2HSHA,47,GLU,,,,,,,,,,,,,,,,,,6.79,4.18,,1.92,2.11,,,,,,,,,,,,,,,,2.03,2.23,,,,,,,,, +46,2HSHA,48,LYS,,,,,,,,,,,,,,,,,,7.23,4.09,,1.61,1.68,,1.46,,,1.54,,,2.78,2.93,,,,,,,0.64,1.19,,,,,,,,, +47,2HSHA,49,TYR,,,,,,,,,,,,,,,,,,7.88,4.85,,3.06,3.1,7.37,7.37,,,,,6.93,6.93,,,,,,,,,,,,,,,,,, +48,2HSHA,50,SER,,,,,,,,,,,,,,,,,,7.83,4.5,,3.94,4.07,,,,,,,,,,,,,,,,,,,,,,,,,, +49,2HSHA,51,ASN,,,,,,,,,,,,,,,,,,9.07,4.85,,2.98,3.05,,,6.79,7.58,,,,,,,,,,,,,,,,,,,,,, +50,2HSHA,52,VAL,,,,,,,,,,,,,,,,,,7.53,4.58,2.19,,,,,,,,,,,,,,,0.34,,,0.93,,,,,,,,,, +51,2HSHA,53,ILE,,,,,,,,,,,,,,,,,,8.86,4.38,1.96,,,,,,,,,,,,,,,,,,0.93,,,,,,,,,, +52,2HSHA,54,PHE,,,,,,,,,,,,,,,,,,8.94,5.24,,2.44,3.13,6.65,6.65,,,,,7.12,7.12,,,,,,,,,,,6.77,,,,,,, +53,2HSHA,55,LEU,,,,,,,,,,,,,,,,,,9.41,5.6,,1.38,1.78,0.61,0.86,,,,,,,,,,1.57,,,,,,,,,,,,,, +54,2HSHA,56,GLU,,,,,,,,,,,,,,,,,,8.49,5.09,,1.85,1.85,,,,,,,,,,,,,,,,2.04,2.2,,,,,,,,, +55,2HSHA,57,VAL,,,,,,,,,,,,,,,,,,8.49,4.1,1.33,,,,,,,,,,,,,,,0.33,,,0.69,,,,,,,,,, +56,2HSHA,59,VAL,,,,,,,,,,,,,,,,,,8.93,3.68,2.18,,,,,,,,,,,,,,,0.86,,,0.98,,,,,,,,,, +57,2HSHA,60,ASP,,,,,,,,,,,,,,,,,,8.34,4.86,,2.78,2.95,,,,,,,,,,,,,,,,,,,,,,,,,, +58,2HSHA,61,ASP,,,,,,,,,,,,,,,,,,8.54,4.69,,2.78,2.97,,,,,,,,,,,,,,,,,,,,,,,,,, +59,2HSHA,62,CYS,,,,,,,,,,,,,,,,,,8.21,4.94,,2.76,2.84,,,,,,,,,,,,,,,,,,,,,,,,,, +60,2HSHA,63,GLN,,,,,,,,,,,,,,,,,,7.98,4.16,,2.19,2.19,,,,,,,,,,,,,,,,2.61,2.61,,,,,,,,, +61,2HSHA,64,ASP,,,,,,,,,,,,,,,,,,8.99,4.36,,2.67,2.86,,,,,,,,,,,,,,,,,,,,,,,,,, +62,2HSHA,65,VAL,,,,,,,,,,,,,,,,,,7.6,3.56,1.91,,,,,,,,,,,,,,,0.3,,,0.74,,,,,,,,,, +63,2HSHA,66,ALA,,,,,,,,,,,,,,,,,,7.69,3.61,1.4,,,,,,,,,,,,,,,,,,,,,,,,,,,, +64,2HSHA,67,SER,,,,,,,,,,,,,,,,,,8.3,4.3,,4.02,4.02,,,,,,,,,,,,,,,,,,,,,,,,,, +65,2HSHA,68,GLU,,,,,,,,,,,,,,,,,,8.0,4.15,,2.2,2.27,,,,,,,,,,,,,,,,2.48,2.56,,,,,,,,, +66,2HSHA,69,CYS,,,,,,,,,,,,,,,,,,7.7,4.54,,2.33,3.45,,,,,,,,,,,,,,,,,,,,,,,,,, +67,2HSHA,70,GLU,,,,,,,,,,,,,,,,,,7.75,3.8,,2.12,2.12,,,,,,,,,,,,,,,,2.19,2.19,,,,,,,,, +68,2HSHA,71,VAL,,,,,,,,,,,,,,,,,,7.75,3.59,1.4,,,,,,,,,,,,,,,0.29,,,0.6,,,,,,,,,, +69,2HSHA,72,LYS,,,,,,,,,,,,,,,,,,8.86,4.48,,1.71,1.98,,,,,,,,2.97,2.97,,,,,,,1.38,1.38,,,,,,,,, +70,2HSHA,73,CYS,,,,,,,,,,,,,,,,,,7.55,4.87,,2.92,3.06,,,,,,,,,,,,,,,,,,,,,,,,,, +71,2HSHA,74,THR,,,,,,,,,,,,,,,,,,8.38,4.74,3.92,,,,,,,,,,,,,,,,,,0.81,,,,,,,,,, +72,2HSHA,75,PRO,,,,,,,,,,,,,,,,,,,5.01,,2.47,1.5,,3.53,,,3.69,,,,,,,,,,,1.82,1.82,,,,,,,,, +73,2HSHA,76,THR,,,,,,,,,,,,,,,,,,8.13,4.6,3.88,,,,,,,,,,,,,,,,,,1.2,,,,,,,,,, +74,2HSHA,77,PHE,,,,,,,,,,,,,,,,,,8.98,5.74,,2.18,2.29,6.65,6.65,,,,,7.06,7.06,,,,,,,,,,,6.96,,,,,,, +75,2HSHA,78,GLN,,,,,,,,,,,,,,,,,,8.69,5.07,,1.99,2.21,,,,,,,,,,,,,,,,2.43,2.43,,,,,,,,, +76,2HSHA,79,PHE,,,,,,,,,,,,,,,,,,8.03,5.56,,2.54,2.68,7.0,7.0,,,,,7.18,7.18,,,,,,,,,,,7.25,,,,,,, +77,2HSHA,80,PHE,,,,,,,,,,,,,,,,,,10.01,5.66,,2.66,2.77,6.82,6.82,,,,,7.45,7.45,,,,,,,,,,,7.87,,,,,,, +78,2HSHA,81,LYS,,,,,,,,,,,,,,,,,,8.93,4.66,,1.71,1.79,,1.81,,,1.81,,,3.09,3.09,,,,,,,1.46,1.46,,,,,,,,, +79,2HSHA,82,LYS,,,,,,,,,,,,,,,,,,10.12,4.04,,1.88,2.16,,1.78,,,1.78,,,3.04,3.04,,,,,,,1.46,1.52,,,,,,,,, +80,2HSHA,83,GLY,,,,,,,,,,,,,,,,,,9.28,3.8200000000000003,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +81,2HSHA,84,GLN,,,,,,,,,,,,,,,,,,7.83,4.82,,2.05,2.18,,,,,,,,,,,,,,,,2.42,2.42,,,,,,,,, +82,2HSHA,85,LYS,,,,,,,,,,,,,,,,,,8.9,4.07,,1.82,1.82,,,,,,,,2.97,2.97,,,,,,,1.13,1.13,,,,,,,,, +83,2HSHA,86,VAL,,,,,,,,,,,,,,,,,,9.24,4.62,2.48,,,,,,,,,,,,,,,1.01,,,0.71,,,,,,,,,, +84,2HSHA,87,GLY,,,,,,,,,,,,,,,,,,7.51,4.085,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +85,2HSHA,88,GLU,,,,,,,,,,,,,,,,,,8.57,5.77,,2.19,2.23,,,,,,,,,,,,,,,,2.37,2.37,,,,,,,,, +86,2HSHA,89,PHE,,,,,,,,,,,,,,,,,,9.03,5.1,,3.45,3.58,7.36,7.36,,,,,7.42,7.42,,,,,,,,,,,6.87,,,,,,, +87,2HSHA,90,SER,,,,,,,,,,,,,,,,,,8.92,5.37,,3.74,3.93,,,,,,,,,,,,,,,,,,,,,,,,,, +88,2HSHA,91,GLY,,,,,,,,,,,,,,,,,,8.13,4.245,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +89,2HSHA,92,ALA,,,,,,,,,,,,,,,,,,8.6,4.51,1.47,,,,,,,,,,,,,,,,,,,,,,,,,,,, +90,2HSHA,93,ASN,,,,,,,,,,,,,,,,,,7.57,4.86,,2.7,2.96,,,,,,,,,,,,,,,,,,,,,,,,,, +91,2HSHA,94,LYS,,,,,,,,,,,,,,,,,,8.54,3.67,,1.36,1.42,,1.1,,,1.24,,,2.68,2.68,,,,,,,0.72,0.72,,,,,,,,, +92,2HSHA,95,GLU,,,,,,,,,,,,,,,,,,8.39,4.13,,2.0,2.15,,,,,,,,,,,,,,,,2.29,2.4,,,,,,,,, +93,2HSHA,96,LYS,,,,,,,,,,,,,,,,,,7.78,3.89,,1.01,1.36,,1.04,,,1.21,,,2.58,2.69,,,,,,,0.39,0.78,,,,,,,,, +94,2HSHA,97,LEU,,,,,,,,,,,,,,,,,,7.96,4.2,,2.31,2.31,0.74,0.88,,,,,,,,,,1.6,,,,,,,,,,,,,, +95,2HSHA,98,GLU,,,,,,,,,,,,,,,,,,7.85,3.89,,2.28,2.31,,,,,,,,,,,,,,,,2.41,2.41,,,,,,,,, +96,2HSHA,99,ALA,,,,,,,,,,,,,,,,,,8.35,4.16,1.46,,,,,,,,,,,,,,,,,,,,,,,,,,,, +97,2HSHA,100,THR,,,,,,,,,,,,,,,,,,8.03,3.72,4.0,,,,,,,,,,,,,,,,,,0.35,,,,,,,,,, +98,2HSHA,101,ILE,,,,,,,,,,,,,,,,,,7.45,3.28,1.74,,,,,,,,,,,,,,,,,,0.23,,,,,,,,,, +99,2HSHA,102,ASN,,,,,,,,,,,,,,,,,,7.51,4.36,,2.77,2.82,,,,,,,,,,,,,,,,,,,,,,,,,, +100,2HSHA,103,GLU,,,,,,,,,,,,,,,,,,7.73,4.19,,2.09,2.18,,,,,,,,,,,,,,,,2.43,2.43,,,,,,,,, +101,2HSHA,104,LEU,,,,,,,,,,,,,,,,,,7.41,4.46,,1.48,1.48,0.37,0.76,,,,,,,,,,1.63,,,,,,,,,,,,,, +102,2HSHA,105,VAL,,,,,,,,,,,,,,,,,,7.49,3.88,2.19,,,,,,,,,,,,,,,1.04,,,1.06,,,,,,,,,, diff --git a/train_model/test_targets/2HWNB.csv b/train_model/test_targets/2HWNB.csv index a147fc8..5105129 100644 --- a/train_model/test_targets/2HWNB.csv +++ b/train_model/test_targets/2HWNB.csv @@ -1,46 +1,47 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2HWNB,MET,0,8.85,4.45,,55.6,33.41,123.55 -2HWNB,SER,1,,,,,, -2HWNB,HIS,2,,,,,, -2HWNB,ILE,3,8.24,4.11,,61.35,38.9,122.69 -2HWNB,GLN,4,8.39,4.31,,55.08,28.33,125.16 -2HWNB,ILE,5,8.31,4.27,,58.21,38.37,123.98 -2HWNB,PRO,6,,4.71,,61.09,31.35, -2HWNB,PRO,7,,4.39,,64.26,30.87, -2HWNB,GLY,8,8.72,,,45.42,,108.53 -2HWNB,LEU,9,7.61,4.13,,59.16,42.29,121.9 -2HWNB,THR,10,8.4,3.84,,67.35,68.39,114.37 -2HWNB,GLU,11,8.67,4.12,,60.3,27.59,121.18 -2HWNB,LEU,12,7.93,4.33,,58.26,42.81,121.47 -2HWNB,LEU,13,8.36,4.27,,58.12,40.98,116.82 -2HWNB,GLN,14,8.71,4.14,,59.5,27.13,122.12 -2HWNB,GLY,15,8.02,,,47.51,,105.69 -2HWNB,TYR,16,7.14,3.02,,60.56,38.37,119.96 -2HWNB,THR,17,8.07,3.3,,68.4,68.66,115.52 -2HWNB,VAL,18,8.35,3.48,,66.57,31.85,118.82 -2HWNB,GLU,19,7.23,4.22,,59.07,27.25,118.35 -2HWNB,VAL,20,8.29,2.73,,66.83,31.06,121.01 -2HWNB,LEU,21,8.05,3.85,,57.69,40.98,119.18 -2HWNB,ARG,22,7.73,4.11,,59.1,31.39,116.7 -2HWNB,GLN,23,8.43,4.14,,57.43,29.19,114.55 -2HWNB,GLN,24,8.2,3.78,,55.6,26.89,113.44 -2HWNB,PRO,25,,4.58,,60.71,31.48, -2HWNB,PRO,26,,4.37,,64.13,31.76, -2HWNB,ASP,27,7.59,4.97,,52.73,43.27,115.55 -2HWNB,LEU,28,9.04,3.89,,58.71,41.39,126.06 -2HWNB,VAL,29,8.22,3.61,,67.09,31.59,121.33 -2HWNB,ASP,30,8.59,4.28,,57.43,40.46,120.29 -2HWNB,PHE,31,8.02,4.38,,61.61,39.94,116.81 -2HWNB,ALA,32,8.05,3.73,,56.13,16.45,120.93 -2HWNB,VAL,33,8.11,3.38,,68.66,31.85,116.77 -2HWNB,GLU,34,7.77,3.93,,59.78,27.79,120.58 -2HWNB,TYR,35,9.01,3.59,,61.35,38.64,120.54 -2HWNB,PHE,36,8.68,4.08,,62.65,38.11,115.16 -2HWNB,THR,37,8.01,3.76,,68.13,68.66,116.81 -2HWNB,ARG,38,7.79,3.87,,59.52,28.39,121.51 -2HWNB,LEU,39,7.46,3.91,,57.96,41.09,119.24 -2HWNB,ARG,40,7.94,3.88,,59.53,29.49,119.21 -2HWNB,GLU,41,7.97,4.11,,57.69,28.19,116.81 -2HWNB,ALA,42,7.63,4.25,,53.25,19.06,120.54 -2HWNB,ARG,43,7.49,4.28,,56.8,30.8,117.96 -2HWNB,ARG,44,7.8,4.16,,56.65,31.33,125.99 +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,2HWNB,1,HIS,,55.09,29.51,,,,,,,,,,,,,,,,4.25,,3.3,,,,,,,,,,,,,,,,,,,,,,,,,,, +1,2HWNB,2,MET,,55.61,33.42,,,,,,,,,,,,,,,8.85,4.45,,2.02,1.96,,,,,,,,,,,,,,,,,,,,,,123.7,,,, +2,2HWNB,3,GLY,,45.17,,,,,,,,,,,,,,,,8.57,3.91,,,,,,,,,,,,,,,,,,,,,,,,,110.79,,,, +3,2HWNB,4,HIS,,55.35,29.51,,,,,,,,,,,,,,,8.42,4.72,,3.19,3.14,,,,,,,,,,,,,,,,,,,,,,118.0,,,, +4,2HWNB,5,ILE,,61.36,38.91,,13.06,,,,,,,26.97,17.43,,,,,8.24,4.11,1.74,,,0.78,,,,,,,,,,,,,1.39,1.08,0.81,,,,,,122.84,,,, +5,2HWNB,6,GLN,,55.09,28.34,,,,,,,,33.38,,,,,,,8.39,4.31,,1.9,1.96,,,,,,,,,,7.48,6.86,,,,,2.22,,,,,,125.31,,,, +6,2HWNB,7,ILE,,58.22,38.38,,12.28,,,,,,,27.42,17.77,,,,,8.31,4.27,1.89,,,0.81,,,,,,,,,,,,,1.54,1.16,0.95,,,,,,124.13,,,, +7,2HWNB,8,PRO,,61.1,31.36,50.64,,,,,,,27.81,,,,,,,,4.71,,2.4,1.85,,3.96,,,3.45,,,,,,,,,,,1.91,2.03,,,,,,,,, +8,2HWNB,9,PRO,,64.27,30.88,51.1,,,,,,,27.06,,,,,,,,4.39,,2.33,1.99,,3.91,,,3.73,,,,,,,,,,,2.06,,,,,,,,,, +9,2HWNB,10,GLY,,45.43,,,,,,,,,,,,,,,,8.72,4.035,,,,,,,,,,,,,,,,,,,,,,,,,108.68,,,, +10,2HWNB,11,LEU,,59.17,42.3,,25.2,,,,,,21.42,,,,,,,7.61,4.13,,2.02,1.48,1.15,0.98,,,,,,,,,,1.76,,,,,,,,,,122.05,,,, +11,2HWNB,12,THR,,67.36,68.4,,,,,,,,,,21.7,,,,,8.4,3.84,4.15,,,,,,,,,,,,,,,,,,1.25,,,,,,114.52,,,, +12,2HWNB,13,GLU,,60.31,27.6,,,,,,,,,,,,,,,8.67,4.12,,2.11,1.98,,,,,,,,,,,,,,,,,,,,,,121.33,,,, +13,2HWNB,14,LEU,,58.27,42.82,,25.77,26.33,,,,,26.64,,,,,,,7.93,4.33,,2.06,,1.13,1.0,,,,,,,,,,1.89,,,,,,,,,,121.62,,,, +14,2HWNB,15,LEU,,58.13,40.99,,25.77,21.89,,,,,26.38,,,,,,,8.36,4.27,,2.19,1.66,1.08,1.01,,,,,,,,,,2.2,,,,,,,,,,116.97,,,, +15,2HWNB,16,GLN,,59.51,27.14,,,,,,,,33.54,,,,,,,8.71,4.14,,2.25,2.13,,,,,,,,,,7.38,6.76,,,,,2.45,,,,,,122.27,,,, +16,2HWNB,17,GLY,,47.52,,,,,,,,,,,,,,,,8.02,3.975,,,,,,,,,,,,,,,,,,,,,,,,,105.84,,,, +17,2HWNB,18,TYR,,60.57,38.38,,132.5,,,118.0,,,,,,,,,,7.14,3.02,,2.82,2.68,6.41,,,,,,6.3,,,,,,,,,,,,,,,120.11,,,, +18,2HWNB,19,THR,,68.41,68.67,,,,,,,,,,20.89,,,,,8.07,3.3,4.36,,,,,,,,,,,,,,,,,,1.12,,,,,,115.67,,,, +19,2HWNB,20,VAL,,66.58,31.86,,,,,,,,,22.98,21.15,,,,,8.35,3.48,2.15,,,,,,,,,,,,,,,1.08,,,0.92,,,,,,118.97,,,, +20,2HWNB,21,GLU,,59.08,27.26,,,,,,,,35.92,,,,,,,7.23,4.22,,1.92,2.12,,,,,,,,,,,,,,,,2.53,,,,,,118.5,,,, +21,2HWNB,22,VAL,,66.84,31.07,,,,,,,,,23.5,22.98,,,,,8.29,2.73,1.87,,,,,,,,,,,,,,,0.59,,,0.25,,,,,,121.16,,,, +22,2HWNB,23,LEU,,57.7,40.99,,24.03,24.03,,,,,27.16,,,,,,,8.05,3.85,,1.81,1.4,0.79,0.77,,,,,,,,,,1.36,,,,,,,,,,119.33,,,, +23,2HWNB,24,ARG,,59.11,31.4,43.3,,,,,,,26.7,,,,,,,7.73,4.11,,1.85,,,3.17,,,,,,,,,,,,,,1.5,,,,,,116.85,,,, +24,2HWNB,25,GLN,,57.44,29.2,,,,,,,,34.04,,,,,,,8.43,4.14,,1.93,1.47,,,,,,,,,,7.99,6.93,,,,,2.27,2.48,,,,,114.7,,,, +25,2HWNB,26,GLN,,55.61,26.9,,,,,,,,33.42,,,,,,,8.2,3.78,,1.98,,,,,,,,,,,7.6,6.87,,,,,2.13,,,,,,113.59,,,, +26,2HWNB,27,PRO,,60.72,31.49,50.67,,,,,,,26.0,,,,,,,,4.58,,1.73,,,3.41,,,2.82,,,,,,,,,,,1.49,,,,,,,,,, +27,2HWNB,28,PRO,,64.14,31.77,50.62,,,,,,,26.86,,,,,,,,4.37,,2.33,1.99,,3.83,,,3.75,,,,,,,,,,,2.06,,,,,,,,,, +28,2HWNB,29,ASP,,52.74,43.28,,,,,,,,,,,,,,,7.59,4.97,,2.92,2.53,,,,,,,,,,,,,,,,,,,,,,115.7,,,, +29,2HWNB,30,LEU,,58.72,41.4,,23.4,25.91,,,,,25.4,,,,,,,9.04,3.89,,1.86,1.61,0.79,0.84,,,,,,,,,,1.84,,,,,,,,,,126.21,,,, +30,2HWNB,31,VAL,,67.1,31.6,,,,,,,,,24.55,22.46,,,,,8.22,3.61,2.31,,,,,,,,,,,,,,,1.16,,,1.04,,,,,,121.48,,,, +31,2HWNB,32,ASP,,57.44,40.47,,,,,,,,,,,,,,,8.59,4.28,,2.7,,,,,,,,,,,,,,,,,,,,,,,120.44,,,, +32,2HWNB,33,PHE,,61.62,39.95,,132.2,,,130.5,,,,,,,,,,8.02,4.38,,3.27,2.82,7.15,6.95,,,,,6.95,,,,,,,,,,,,,,,116.96,,,, +33,2HWNB,34,ALA,,56.14,16.46,,,,,,,,,,,,,,,8.05,3.73,0.62,,,,,,,,,,,,,,,,,,,,,,,,121.08,,,, +34,2HWNB,35,VAL,,68.67,31.86,,,,,,,,,23.24,21.68,,,,,8.11,3.38,2.27,,,,,,,,,,,,,,,1.02,,,0.89,,,,,,116.92,,,, +35,2HWNB,36,GLU,,59.79,27.8,,,,,,,,35.12,,,,,,,7.77,3.93,,1.93,2.03,,,,,,,,,,,,,,,,2.25,2.38,,,,,120.73,,,, +36,2HWNB,37,TYR,,61.36,38.65,,132.7,,,117.7,,,,,,,,,,9.01,3.59,,2.24,2.17,5.83,,,,,,6.41,,,,,,,,,,,,,,,120.69,,,, +37,2HWNB,38,PHE,,62.66,38.12,,132.2,,,130.2,,,,,,,,,,8.68,4.08,,3.17,2.76,7.29,,,,,,6.65,,,,,,,,,,,,6.65,,,115.31,,,, +38,2HWNB,39,THR,,68.14,68.67,,,,,,,,,,20.89,,,,,8.01,3.76,4.25,,,,,,,,,,,,,,,,,,1.14,,,,,,116.96,,,, +39,2HWNB,40,ARG,,59.53,28.4,43.52,,,,,,,27.42,,,,,,,7.79,3.87,,1.73,2.2,,3.08,,,,,,,,,,,,,,1.6,1.52,,,,,121.66,,,, +40,2HWNB,41,LEU,,57.97,41.1,,23.92,24.3,,,,,27.1,,,,,,,7.46,3.91,,1.54,,0.76,0.72,,,,,,,,,,1.38,,,,,,,,,,119.39,,,, +41,2HWNB,42,ARG,,59.54,29.5,44.24,,,,,,,25.96,,,,,,,7.94,3.88,,1.79,,,3.3,,,3.05,,,,,,,,,,,1.64,,,,,,119.36,,,, +42,2HWNB,43,GLU,,57.7,28.2,,,,,,,,35.8,,,,,,,7.97,4.11,,2.03,2.08,,,,,,,,,,,,,,,,2.42,2.48,,,,,116.96,,,, +43,2HWNB,44,ALA,,53.26,19.07,,,,,,,,,,,,,,,7.63,4.25,1.43,,,,,,,,,,,,,,,,,,,,,,,,120.69,,,, +44,2HWNB,45,ARG,,56.81,30.81,43.91,,,,,,,26.36,,,,,,,7.49,4.28,,1.83,1.96,,3.2,,,,,,,,,,,,,,1.72,,,,,,118.11,,,, +45,2HWNB,46,ARG,,56.66,31.34,43.34,,,,,,,27.16,,,,,,,7.8,4.16,,1.72,1.84,,3.19,,,,,,,,,,,,,,1.64,,,,,,126.14,,,, diff --git a/train_model/test_targets/2HZIB.csv b/train_model/test_targets/2HZIB.csv index 2035d8c..867e405 100644 --- a/train_model/test_targets/2HZIB.csv +++ b/train_model/test_targets/2HZIB.csv @@ -1,265 +1,272 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2HZIB,ASP,233,8.17,,177.24,53.18,,123.26 -2HZIB,LYS,234,8.21,,176.66,57.42,,120.28 -2HZIB,TRP,235,8.12,,176.75,57.61,,119.14 -2HZIB,GLU,236,7.38,,176.87,56.39,,119.71 -2HZIB,MET,237,9.09,,,54.45,,127.33 -2HZIB,GLU,238,8.64,,178.05,55.21,, -2HZIB,ARG,239,8.99,,178.64,59.65,,127.11 -2HZIB,THR,240,7.73,,175.34,62.82,,105.97 -2HZIB,ASP,241,7.97,,,55.34,,120.91 -2HZIB,ILE,242,7.58,,176.01,57.94,, -2HZIB,THR,243,9.01,,174.15,61.22,,123.95 -2HZIB,MET,244,8.87,,176.43,54.96,,127.03 -2HZIB,LYS,245,8.84,,175.22,55.87,,124.04 -2HZIB,HIS,246,7.37,,174.61,54.81,,113.94 -2HZIB,LYS,247,8.87,,177.49,57.61,,122.26 -2HZIB,LEU,248,9.09,,179.56,55.25,,127.76 -2HZIB,GLY,249,9.48,,176.57,47.35,,112.39 -2HZIB,GLY,250,8.64,,174.98,46.37,,108.09 -2HZIB,GLY,251,7.55,,177.25,45.42,,104.08 -2HZIB,GLN,252,7.52,,174.68,57.81,,119.67 -2HZIB,TYR,253,8.24,,175.42,56.13,,114.85 -2HZIB,GLY,254,7.67,,176.28,45.32,,107.47 -2HZIB,GLU,255,9.04,,174.31,54.83,,128.82 -2HZIB,VAL,256,7.62,,,60.28,,121.4 -2HZIB,TYR,257,9.41,,175.43,56.75,, -2HZIB,GLU,258,8.39,,174.85,55.97,,122.47 -2HZIB,GLY,259,8.78,,172.38,43.88,,113.53 -2HZIB,VAL,260,8.67,,,60.62,,117.7 -2HZIB,TRP,261,9.68,,177.31,53.49,, -2HZIB,LYS,262,8.86,,178.69,60.53,,128.96 -2HZIB,LYS,263,7.84,,175.91,58.55,,117.75 -2HZIB,TYR,264,5.99,,174.11,56.11,,111.94 -2HZIB,SER,265,7.77,,173.49,58.65,,115.23 -2HZIB,LEU,266,7.12,,176.12,53.11,,119.54 -2HZIB,THR,267,8.96,,172.95,64.0,,125.87 -2HZIB,VAL,268,8.6,,173.19,59.57,,118.89 -2HZIB,ALA,269,8.44,,175.78,50.18,,123.15 -2HZIB,VAL,270,8.95,,175.04,60.72,,120.21 -2HZIB,LYS,271,9.69,,,55.43,,112.14 -2HZIB,THR,272,8.69,,172.75,58.74,,119.23 -2HZIB,LEU,273,8.13,,176.26,53.88,,123.83 -2HZIB,MET,278,8.26,,,,, -2HZIB,GLU,279,8.43,,,,, -2HZIB,VAL,280,8.22,,,,, -2HZIB,GLU,281,8.6,,,,, -2HZIB,GLU,282,7.92,,,,, -2HZIB,PHE,283,8.03,,,,, -2HZIB,LEU,284,8.51,,,,, -2HZIB,LYS,285,8.11,,,,, -2HZIB,GLU,286,7.77,,,,, -2HZIB,ALA,287,7.71,,,,, -2HZIB,ALA,288,7.55,,,,, -2HZIB,VAL,289,7.94,,,,, -2HZIB,MET,290,7.75,,,,, -2HZIB,LYS,291,7.15,,,,, -2HZIB,GLU,292,7.31,,,,, -2HZIB,ILE,293,7.1,,,,, -2HZIB,LYS,294,8.22,,,,, -2HZIB,HIS,295,8.56,,,,, -2HZIB,PRO,296,,,,,, -2HZIB,ASN,297,11.17,,,,, -2HZIB,LEU,298,7.79,,,,, -2HZIB,VAL,299,7.67,,,,, -2HZIB,GLN,300,9.24,,,,, -2HZIB,LEU,301,8.32,,,,, -2HZIB,LEU,302,9.45,,,,, -2HZIB,GLY,303,7.82,,,,, -2HZIB,VAL,304,8.51,,,,, -2HZIB,CYS,305,8.89,,,,, -2HZIB,THR,306,11.2,,,,, -2HZIB,ARG,307,8.28,,,,, -2HZIB,GLU,308,7.52,,,,, -2HZIB,PRO,309,,,,,, -2HZIB,PRO,310,,,,,, -2HZIB,PHE,311,8.34,,,,, -2HZIB,TYR,312,9.07,,,,, -2HZIB,ILE,313,9.12,,,,, -2HZIB,ILE,314,8.72,,,,, -2HZIB,THR,315,9.54,,,,, -2HZIB,GLU,316,7.41,,,,, -2HZIB,PHE,317,8.81,,,,, -2HZIB,MET,318,10.12,,,,, -2HZIB,THR,319,8.43,,,,, -2HZIB,TYR,320,7.93,,,,, -2HZIB,GLY,321,7.47,,,,, -2HZIB,ASN,322,8.06,,,,, -2HZIB,LEU,323,8.57,,,,, -2HZIB,LEU,324,7.24,,,,, -2HZIB,ASP,325,7.99,,,,, -2HZIB,TYR,326,8.07,,,,, -2HZIB,LEU,327,8.72,,,,, -2HZIB,ARG,328,7.67,,,,, -2HZIB,GLU,329,7.39,,,,, -2HZIB,CYS,330,7.22,,,,, -2HZIB,ASN,331,8.54,,,,, -2HZIB,ARG,332,8.9,,,,, -2HZIB,GLN,333,8.01,,,,, -2HZIB,GLU,334,7.2,,,,, -2HZIB,VAL,335,8.43,,,,, -2HZIB,ASN,336,6.8,,,,, -2HZIB,ALA,337,8.38,,,,, -2HZIB,VAL,338,7.5,,,,, -2HZIB,VAL,339,7.43,,,,, -2HZIB,LEU,340,8.42,,,,, -2HZIB,LEU,341,7.79,,,,, -2HZIB,TYR,342,8.45,,,,, -2HZIB,MET,343,8.88,,,,, -2HZIB,ALA,344,7.96,,,,, -2HZIB,THR,345,8.22,,,,, -2HZIB,GLN,346,7.66,,,,, -2HZIB,ILE,347,7.75,,,,, -2HZIB,SER,348,8.45,,,,, -2HZIB,SER,349,7.62,,,,, -2HZIB,ALA,350,7.4,,,,, -2HZIB,MET,351,7.54,,,,, -2HZIB,GLU,352,8.28,,,,, -2HZIB,TYR,353,7.38,,,,, -2HZIB,LEU,354,7.96,,,,, 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-2HZIB,HIS,396,,,,,, -2HZIB,ALA,397,8.5,,,,, -2HZIB,GLY,398,8.46,,,,, -2HZIB,ALA,399,8.03,,,,, -2HZIB,LYS,400,8.07,,,,, -2HZIB,PHE,401,,,,,, -2HZIB,PRO,402,,,,,, -2HZIB,ILE,403,8.69,,,,, -2HZIB,LYS,404,,,,,, -2HZIB,TRP,405,8.46,,,,, -2HZIB,THR,406,7.45,,,,, -2HZIB,ALA,407,8.47,,,,, -2HZIB,PRO,408,,,,,, -2HZIB,GLU,409,9.68,,,,, -2HZIB,SER,410,6.98,,,,, -2HZIB,LEU,411,7.28,,,,, -2HZIB,ALA,412,8.04,,,,, -2HZIB,TYR,413,6.95,,,,, -2HZIB,ASN,414,7.75,,,,, -2HZIB,LYS,415,6.91,,,,, -2HZIB,PHE,416,8.75,,,,, -2HZIB,SER,417,9.79,,,,, -2HZIB,ILE,418,9.55,,,,, -2HZIB,LYS,419,7.88,,,,, -2HZIB,SER,420,8.45,,,,, -2HZIB,ASP,421,7.77,,,,, -2HZIB,VAL,422,8.15,,,,, -2HZIB,TRP,423,7.39,,,,, -2HZIB,ALA,424,8.0,,,,, -2HZIB,PHE,425,9.46,,,,, -2HZIB,GLY,426,8.3,,,,, -2HZIB,VAL,427,7.81,,,,, -2HZIB,LEU,428,9.19,,,,, -2HZIB,LEU,429,8.81,,,,, -2HZIB,TRP,430,7.84,,,,, -2HZIB,GLU,431,9.15,,,,, -2HZIB,ILE,432,8.56,,,,, -2HZIB,ALA,433,8.06,,,,, -2HZIB,THR,434,7.18,,,,, -2HZIB,TYR,435,7.81,,,,, -2HZIB,GLY,436,9.5,,,,, -2HZIB,MET,437,7.47,,,,, -2HZIB,SER,438,8.3,,,,, -2HZIB,PRO,439,,,,,, -2HZIB,TYR,440,6.98,,,,, -2HZIB,PRO,441,,,,,, -2HZIB,GLY,442,8.81,,,,, -2HZIB,ILE,443,7.37,,,,, -2HZIB,ASP,444,8.56,,,,, -2HZIB,LEU,445,8.57,,,,, -2HZIB,SER,446,8.48,,,,, -2HZIB,GLN,447,7.87,,,,, -2HZIB,VAL,448,6.83,,,,, -2HZIB,TYR,449,8.68,,,,, -2HZIB,GLU,450,8.24,,,,, -2HZIB,LEU,451,7.76,,,,, -2HZIB,LEU,452,8.47,,,,, -2HZIB,GLU,453,8.6,,,,, -2HZIB,LYS,454,7.19,,,,, -2HZIB,ASP,455,7.67,,,,, -2HZIB,TYR,456,8.07,,,,, -2HZIB,ARG,457,6.86,,,,, -2HZIB,MET,458,7.28,,,,, -2HZIB,GLU,459,8.52,,,,, -2HZIB,ARG,460,8.27,,,,, -2HZIB,PRO,461,,,,,, -2HZIB,GLU,462,8.57,,,,, -2HZIB,GLY,463,8.82,,,,, -2HZIB,CYS,464,7.77,,,,, -2HZIB,PRO,465,,,,,, -2HZIB,GLU,466,9.45,,,,, -2HZIB,LYS,467,9.17,,,,, -2HZIB,VAL,468,6.88,,,,, -2HZIB,TYR,469,7.8,,,,, -2HZIB,GLU,470,8.41,,,,, -2HZIB,LEU,471,6.99,,,,, -2HZIB,MET,472,7.74,,,,, -2HZIB,ARG,473,7.51,,,,, -2HZIB,ALA,474,7.52,,,,, -2HZIB,CYS,475,7.44,,,,, -2HZIB,TRP,476,6.72,,,,, -2HZIB,GLN,477,6.9,,,,, -2HZIB,TRP,478,9.54,,,,, -2HZIB,ASN,479,8.92,,,,, -2HZIB,PRO,480,,,,,, -2HZIB,SER,481,7.81,,,,, -2HZIB,ASP,482,7.76,,,,, -2HZIB,ARG,483,7.3,,,,, -2HZIB,PRO,484,,,,,, -2HZIB,SER,485,7.97,,,,, -2HZIB,PHE,486,11.3,,,,, -2HZIB,ALA,487,8.79,,,,, -2HZIB,GLU,488,7.85,,,,, -2HZIB,ILE,489,8.54,,,,, -2HZIB,HIS,490,9.27,,,,, -2HZIB,GLN,491,7.85,,,,, -2HZIB,ALA,492,7.97,,,,, -2HZIB,PHE,493,8.29,,,,, -2HZIB,GLU,494,8.62,,,,, -2HZIB,THR,495,7.94,,,,, -2HZIB,MET,496,7.76,,,,, -2HZIB,PHE,497,8.68,,,,, -2HZIB,GLN,498,8.06,,,,, -2HZIB,GLU,499,7.83,,,,, -2HZIB,SER,500,7.58,,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,2HZIB,1,GLY,179.98,43.48,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +1,2HZIB,2,ALA,177.88,53.34,,,,,,,,,,,,,,,,8.65,,,,,,,,,,,,,,,,,,,,,,,,,,123.26,,,, 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+213,2HZIB,220,ILE,175.47,59.12,,,,,,,,,,,,,,,,7.37,,,,,,,,,,,,,,,,,,,,,,,,,,119.7,,,, +214,2HZIB,221,ASP,177.34,54.27,,,,,,,,,,,,,,,,8.56,,,,,,,,,,,,,,,,,,,,,,,,,,127.34,,,, +215,2HZIB,222,LEU,178.46,58.15,,,,,,,,,,,,,,,,8.57,,,,,,,,,,,,,,,,,,,,,,,,,,125.05,,,, +216,2HZIB,223,SER,175.31,60.65,,,,,,,,,,,,,,,,8.48,,,,,,,,,,,,,,,,,,,,,,,,,,112.06,,,, +217,2HZIB,224,GLN,175.82,55.31,,,,,,,,,,,,,,,,7.87,,,,,,,,,,,,,,,,,,,,,,,,,,119.43,,,, +218,2HZIB,225,VAL,175.66,67.67,,,,,,,,,,,,,,,,6.83,,,,,,,,,,,,,,,,,,,,,,,,,,118.5,,,, +219,2HZIB,226,TYR,176.21,63.74,,,,,,,,,,,,,,,,8.68,,,,,,,,,,,,,,,,,,,,,,,,,,119.0,,,, +220,2HZIB,227,GLU,179.27,59.26,,,,,,,,,,,,,,,,8.24,,,,,,,,,,,,,,,,,,,,,,,,,,117.03,,,, +221,2HZIB,228,LEU,179.63,58.04,,,,,,,,,,,,,,,,7.76,,,,,,,,,,,,,,,,,,,,,,,,,,118.77,,,, +222,2HZIB,229,LEU,172.59,57.56,,,,,,,,,,,,,,,,8.47,,,,,,,,,,,,,,,,,,,,,,,,,,120.02,,,, +223,2HZIB,230,GLU,177.32,58.87,,,,,,,,,,,,,,,,8.6,,,,,,,,,,,,,,,,,,,,,,,,,,122.33,,,, +224,2HZIB,231,LYS,175.38,56.07,,,,,,,,,,,,,,,,7.19,,,,,,,,,,,,,,,,,,,,,,,,,,117.81,,,, +225,2HZIB,232,ASP,175.21,56.52,,,,,,,,,,,,,,,,7.67,,,,,,,,,,,,,,,,,,,,,,,,,,112.13,,,, +226,2HZIB,233,TYR,176.26,60.09,,,,,,,,,,,,,,,,8.07,,,,,,,,,,,,,,,,,,,,,,,,,,120.6,,,, +227,2HZIB,234,ARG,173.88,52.23,,,,,,,,,,,,,,,,6.86,,,,,,,,,,,,,,,,,,,,,,,,,,124.99,,,, +228,2HZIB,235,MET,175.83,58.13,,,,,,,,,,,,,,,,7.28,,,,,,,,,,,,,,,,,,,,,,,,,,116.56,,,, +229,2HZIB,236,GLU,175.38,55.68,,,,,,,,,,,,,,,,8.52,,,,,,,,,,,,,,,,,,,,,,,,,,120.09,,,, +230,2HZIB,237,ARG,,55.47,,,,,,,,,,,,,,,,8.27,,,,,,,,,,,,,,,,,,,,,,,,,,124.05,,,, +231,2HZIB,238,PRO,175.96,62.18,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +232,2HZIB,239,GLU,178.05,58.23,,,,,,,,,,,,,,,,8.57,,,,,,,,,,,,,,,,,,,,,,,,,,123.15,,,, +233,2HZIB,240,GLY,173.7,45.32,,,,,,,,,,,,,,,,8.82,,,,,,,,,,,,,,,,,,,,,,,,,,113.14,,,, +234,2HZIB,241,CYS,,56.05,,,,,,,,,,,,,,,,7.77,,,,,,,,,,,,,,,,,,,,,,,,,,122.5,,,, 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+268,2HZIB,275,GLN,176.49,57.12,,,,,,,,,,,,,,,,8.06,,,,,,,,,,,,,,,,,,,,,,,,,,118.69,,,, +269,2HZIB,276,GLU,175.76,56.54,,,,,,,,,,,,,,,,7.83,,,,,,,,,,,,,,,,,,,,,,,,,,119.26,,,, +270,2HZIB,277,SER,,60.82,,,,,,,,,,,,,,,,7.58,,,,,,,,,,,,,,,,,,,,,,,,,,121.77,,,, diff --git a/train_model/test_targets/2IDSA.csv b/train_model/test_targets/2IDSA.csv index cd2a4d7..827bd5f 100644 --- a/train_model/test_targets/2IDSA.csv +++ b/train_model/test_targets/2IDSA.csv @@ -1,106 +1,95 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2IDSA,ASP,1,8.38,,,,,121.42 -2IDSA,LYS,2,7.94,,,,,114.4 -2IDSA,ALA,3,6.87,,,,,116.47 -2IDSA,THR,4,8.85,,,,,112.89 -2IDSA,ILE,5,8.25,,,,,122.49 -2IDSA,PRO,6,,,,,, -2IDSA,SER,7,7.69,,,,,109.5 -2IDSA,GLU,8,9.02,,,,,127.96 -2IDSA,SER,9,7.85,,,,,112.13 -2IDSA,PRO,10,,,,,, -2IDSA,PHE,11,8.57,,,,,120.1 -2IDSA,ALA,12,8.62,,,,,122.56 -2IDSA,ALA,13,8.17,,,,,123.71 -2IDSA,ALA,14,8.28,,,,,117.87 -2IDSA,GLU,15,7.89,,,,,114.9 -2IDSA,VAL,16,7.41,,,,,121.92 -2IDSA,ALA,17,8.59,,,,,132.09 -2IDSA,ASP,18,8.4,,,,,121.11 -2IDSA,GLY,19,8.59,,,,,112.39 -2IDSA,ALA,20,7.27,,,,,122.89 -2IDSA,ILE,21,8.4,,,,,123.56 -2IDSA,VAL,22,8.05,,,,,129.38 -2IDSA,VAL,23,8.7,,,,,128.09 -2IDSA,ASP,24,8.62,,,,,127.36 -2IDSA,ILE,25,8.58,,,,,120.32 -2IDSA,ALA,26,8.3,,,,,124.53 -2IDSA,LYS,27,8.9,,,,,119.68 -2IDSA,MET,28,8.88,,,,,108.43 -2IDSA,LYS,29,7.33,,,,,113.81 -2IDSA,TYR,30,8.17,,,,,118.58 -2IDSA,GLU,31,9.3,,,,,123.23 -2IDSA,THR,32,6.23,,,,,110.22 -2IDSA,PRO,33,,,,,, -2IDSA,GLU,34,8.09,,,,,122.02 -2IDSA,LEU,35,7.69,,,,,128.62 -2IDSA,HIS,36,8.93,,,,,127.25 -2IDSA,VAL,37,9.1,,,,,117.21 -2IDSA,LYS,38,9.19,,,,,121.16 -2IDSA,VAL,39,7.92,,,,,119.48 -2IDSA,GLY,40,8.87,,,,,117.14 -2IDSA,ASP,41,8.36,,,,,121.91 -2IDSA,THR,42,8.45,,,,,116.65 -2IDSA,VAL,43,9.27,,,,,129.8 -2IDSA,THR,44,8.05,,,,,122.78 -2IDSA,TRP,45,9.58,,,,,129.94 -2IDSA,ILE,46,8.31,,,,,117.7 -2IDSA,ASN,47,8.53,,,,,123.84 -2IDSA,ARG,48,9.49,,,,,125.15 -2IDSA,GLU,49,8.35,,,,,120.71 -2IDSA,ALA,50,7.94,,,,,117.53 -2IDSA,MET,51,7.46,,,,,119.69 -2IDSA,PRO,52,,,,,, -2IDSA,HIS,53,,,,,, -2IDSA,ASN,54,8.53,,,,,123.84 -2IDSA,VAL,55,6.55,,,,,107.62 -2IDSA,HIS,56,8.48,,,,,124.5 -2IDSA,PHE,57,,,,,, -2IDSA,VAL,58,9.0,,,,,118.28 -2IDSA,ALA,59,8.68,,,,,123.62 -2IDSA,GLY,60,7.66,,,,,111.61 -2IDSA,VAL,61,7.84,,,,,121.12 -2IDSA,LEU,62,9.16,,,,,115.4 -2IDSA,GLY,63,7.42,,,,,114.81 -2IDSA,GLU,64,8.66,,,,,119.37 -2IDSA,ALA,65,7.98,,,,,119.47 -2IDSA,ALA,66,8.48,,,,,120.89 -2IDSA,LEU,67,8.94,,,,,124.0 -2IDSA,LYS,68,8.44,,,,,128.78 -2IDSA,GLY,69,8.85,,,,,116.35 -2IDSA,PRO,70,,,,,, -2IDSA,MET,71,8.31,,,,,117.25 -2IDSA,MET,72,8.77,,,,,122.83 -2IDSA,LYS,73,8.56,,,,,123.23 -2IDSA,LYS,74,7.94,,,,,119.82 -2IDSA,GLU,75,9.35,,,,,118.25 -2IDSA,GLN,76,7.89,,,,,116.84 -2IDSA,ALA,77,8.82,,,,,122.31 -2IDSA,TYR,78,8.43,,,,,117.3 -2IDSA,SER,79,7.62,,,,,121.76 -2IDSA,LEU,80,8.84,,,,,119.83 -2IDSA,THR,81,8.49,,,,,119.7 -2IDSA,PHE,82,8.09,,,,,125.13 -2IDSA,THR,83,8.15,,,,,112.27 -2IDSA,GLU,84,7.67,,,,,120.18 -2IDSA,ALA,85,9.03,,,,,131.37 -2IDSA,GLY,86,8.74,,,,,109.11 -2IDSA,THR,87,7.72,,,,,114.66 -2IDSA,TYR,88,9.13,,,,,127.47 -2IDSA,ASP,89,8.53,,,,,126.92 -2IDSA,TYR,90,8.3,,,,,116.88 -2IDSA,HIS,91,8.68,,,,,118.67 -2IDSA,CYS,92,6.78,,,,,120.79 -2IDSA,THR,93,10.23,,,,,128.87 -2IDSA,PRO,94,,,,,, -2IDSA,HIS,95,,,,,, -2IDSA,PRO,96,,,,,, -2IDSA,PHE,97,8.57,,,,,120.1 -2IDSA,ALA,98,,,,,, -2IDSA,ARG,99,,,,,, -2IDSA,GLY,100,7.71,,,,,109.11 -2IDSA,LYS,101,8.38,,,,,117.47 -2IDSA,VAL,102,9.1,,,,,126.92 -2IDSA,VAL,103,9.28,,,,,130.06 -2IDSA,VAL,104,9.18,,,,,128.84 -2IDSA,GLU,105,8.77,,,,,133.64 +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,2IDSA,2,ASP,,,,,,,,,,,,,,,,,,8.38,,,,,,,,,,,,,,,,,,,,,,,,,,121.39,,,, +1,2IDSA,3,LYS,,,,,,,,,,,,,,,,,,7.94,,,,,,,,,,,,,,,,,,,,,,,,,,114.37,,,, +2,2IDSA,4,ALA,,,,,,,,,,,,,,,,,,6.87,,,,,,,,,,,,,,,,,,,,,,,,,,116.44,,,, +3,2IDSA,5,THR,,,,,,,,,,,,,,,,,,8.85,,,,,,,,,,,,,,,,,,,,,,,,,,112.86,,,, +4,2IDSA,6,ILE,,,,,,,,,,,,,,,,,,8.25,,,,,,,,,,,,,,,,,,,,,,,,,,122.46,,,, +5,2IDSA,8,SER,,,,,,,,,,,,,,,,,,7.69,,,,,,,,,,,,,,,,,,,,,,,,,,109.47,,,, +6,2IDSA,9,GLU,,,,,,,,,,,,,,,,,,9.02,,,,,,,,,,,,,,,,,,,,,,,,,,127.93,,,, +7,2IDSA,10,SER,,,,,,,,,,,,,,,,,,7.85,,,,,,,,,,,,,,,,,,,,,,,,,,112.1,,,, +8,2IDSA,12,PHE,,,,,,,,,,,,,,,,,,8.57,,,,,,,,,,,,,,,,,,,,,,,,,,120.07,,,, +9,2IDSA,13,ALA,,,,,,,,,,,,,,,,,,8.62,,,,,,,,,,,,,,,,,,,,,,,,,,122.53,,,, +10,2IDSA,14,ALA,,,,,,,,,,,,,,,,,,8.17,,,,,,,,,,,,,,,,,,,,,,,,,,123.68,,,, +11,2IDSA,15,ALA,,,,,,,,,,,,,,,,,,8.28,,,,,,,,,,,,,,,,,,,,,,,,,,117.84,,,, +12,2IDSA,16,GLU,,,,,,,,,,,,,,,,,,7.89,,,,,,,,,,,,,,,,,,,,,,,,,,114.87,,,, +13,2IDSA,17,VAL,,,,,,,,,,,,,,,,,,7.41,,,,,,,,,,,,,,,,,,,,,,,,,,121.89,,,, +14,2IDSA,18,ALA,,,,,,,,,,,,,,,,,,8.59,,,,,,,,,,,,,,,,,,,,,,,,,,132.06,,,, +15,2IDSA,19,ASP,,,,,,,,,,,,,,,,,,8.4,,,,,,,,,,,,,,,,,,,,,,,,,,121.08,,,, +16,2IDSA,20,GLY,,,,,,,,,,,,,,,,,,8.59,,,,,,,,,,,,,,,,,,,,,,,,,,112.36,,,, +17,2IDSA,21,ALA,,,,,,,,,,,,,,,,,,7.27,,,,,,,,,,,,,,,,,,,,,,,,,,122.86,,,, +18,2IDSA,22,ILE,,,,,,,,,,,,,,,,,,8.4,,,,,,,,,,,,,,,,,,,,,,,,,,123.53,,,, +19,2IDSA,23,VAL,,,,,,,,,,,,,,,,,,8.05,,,,,,,,,,,,,,,,,,,,,,,,,,129.35,,,, +20,2IDSA,24,VAL,,,,,,,,,,,,,,,,,,8.7,,,,,,,,,,,,,,,,,,,,,,,,,,128.06,,,, +21,2IDSA,25,ASP,,,,,,,,,,,,,,,,,,8.62,,,,,,,,,,,,,,,,,,,,,,,,,,127.33,,,, +22,2IDSA,26,ILE,,,,,,,,,,,,,,,,,,8.58,,,,,,,,,,,,,,,,,,,,,,,,,,120.29,,,, +23,2IDSA,27,ALA,,,,,,,,,,,,,,,,,,8.3,,,,,,,,,,,,,,,,,,,,,,,,,,124.5,,,, +24,2IDSA,28,LYS,,,,,,,,,,,,,,,,,,8.9,,,,,,,,,,,,,,,,,,,,,,,,,,119.65,,,, +25,2IDSA,29,MET,,,,,,,,,,,,,,,,,,8.88,,,,,,,,,,,,,,,,,,,,,,,,,,108.4,,,, +26,2IDSA,30,LYS,,,,,,,,,,,,,,,,,,7.33,,,,,,,,,,,,,,,,,,,,,,,,,,113.78,,,, +27,2IDSA,31,TYR,,,,,,,,,,,,,,,,,,8.17,,,,,,,,,,,,,,,,,,,,,,,,,,118.55,,,, +28,2IDSA,32,GLU,,,,,,,,,,,,,,,,,,9.3,,,,,,,,,,,,,,,,,,,,,,,,,,123.2,,,, +29,2IDSA,33,THR,,,,,,,,,,,,,,,,,,6.23,,,,,,,,,,,,,,,,,,,,,,,,,,110.19,,,, +30,2IDSA,35,GLU,,,,,,,,,,,,,,,,,,8.09,,,,,,,,,,,,,,,,,,,,,,,,,,121.99,,,, +31,2IDSA,36,LEU,,,,,,,,,,,,,,,,,,7.69,,,,,,,,,,,,,,,,,,,,,,,,,,128.59,,,, +32,2IDSA,37,HIS,,,,,,,,,,,,,,,,,,8.93,,,,,,,,,,,,,,,,,,,,,,,,,,127.22,,,, +33,2IDSA,38,VAL,,,,,,,,,,,,,,,,,,9.1,,,,,,,,,,,,,,,,,,,,,,,,,,117.18,,,, +34,2IDSA,39,LYS,,,,,,,,,,,,,,,,,,9.19,,,,,,,,,,,,,,,,,,,,,,,,,,121.13,,,, +35,2IDSA,40,VAL,,,,,,,,,,,,,,,,,,7.92,,,,,,,,,,,,,,,,,,,,,,,,,,119.45,,,, +36,2IDSA,41,GLY,,,,,,,,,,,,,,,,,,8.87,,,,,,,,,,,,,,,,,,,,,,,,,,117.11,,,, +37,2IDSA,42,ASP,,,,,,,,,,,,,,,,,,8.36,,,,,,,,,,,,,,,,,,,,,,,,,,121.88,,,, +38,2IDSA,43,THR,,,,,,,,,,,,,,,,,,8.45,,,,,,,,,,,,,,,,,,,,,,,,,,116.62,,,, +39,2IDSA,44,VAL,,,,,,,,,,,,,,,,,,9.27,,,,,,,,,,,,,,,,,,,,,,,,,,129.77,,,, +40,2IDSA,45,THR,,,,,,,,,,,,,,,,,,8.05,,,,,,,,,,,,,,,,,,,,,,,,,,122.75,,,, +41,2IDSA,46,TRP,,,,,,,,,,,,,,,,,,9.58,,,,,,,,,,,,,,,,,,,,,,,,,,129.91,,,, +42,2IDSA,47,ILE,,,,,,,,,,,,,,,,,,8.31,,,,,,,,,,,,,,,,,,,,,,,,,,117.67,,,, +43,2IDSA,48,ASN,,,,,,,,,,,,,,,,,,8.53,,,,,,,7.46,6.82,,,,,,,,,,,,,,,,,,123.81,110.38,,, +44,2IDSA,49,ARG,,,,,,,,,,,,,,,,,,9.49,,,,,,,,,,,,,,,,,,,,,,,,,,125.12,,,, +45,2IDSA,50,GLU,,,,,,,,,,,,,,,,,,8.35,,,,,,,,,,,,,,,,,,,,,,,,,,120.68,,,, +46,2IDSA,51,ALA,,,,,,,,,,,,,,,,,,7.94,,,,,,,,,,,,,,,,,,,,,,,,,,117.5,,,, +47,2IDSA,52,MET,,,,,,,,,,,,,,,,,,7.46,,,,,,,,,,,,,,,,,,,,,,,,,,119.66,,,, +48,2IDSA,56,VAL,,,,,,,,,,,,,,,,,,6.55,,,,,,,,,,,,,,,,,,,,,,,,,,107.59,,,, +49,2IDSA,57,HIS,,,,,,,,,,,,,,,,,,8.48,,,,,,,,,,,,,,,,,,,,,,,,,,124.47,,,, +50,2IDSA,59,VAL,,,,,,,,,,,,,,,,,,9.0,,,,,,,,,,,,,,,,,,,,,,,,,,118.25,,,, +51,2IDSA,60,ALA,,,,,,,,,,,,,,,,,,8.68,,,,,,,,,,,,,,,,,,,,,,,,,,123.59,,,, +52,2IDSA,61,GLY,,,,,,,,,,,,,,,,,,7.66,,,,,,,,,,,,,,,,,,,,,,,,,,111.58,,,, +53,2IDSA,62,VAL,,,,,,,,,,,,,,,,,,7.84,,,,,,,,,,,,,,,,,,,,,,,,,,121.09,,,, +54,2IDSA,63,LEU,,,,,,,,,,,,,,,,,,9.16,,,,,,,,,,,,,,,,,,,,,,,,,,115.37,,,, +55,2IDSA,64,GLY,,,,,,,,,,,,,,,,,,7.42,,,,,,,,,,,,,,,,,,,,,,,,,,114.78,,,, +56,2IDSA,65,GLU,,,,,,,,,,,,,,,,,,8.66,,,,,,,,,,,,,,,,,,,,,,,,,,119.34,,,, +57,2IDSA,66,ALA,,,,,,,,,,,,,,,,,,7.98,,,,,,,,,,,,,,,,,,,,,,,,,,119.44,,,, +58,2IDSA,67,ALA,,,,,,,,,,,,,,,,,,8.48,,,,,,,,,,,,,,,,,,,,,,,,,,120.86,,,, +59,2IDSA,68,LEU,,,,,,,,,,,,,,,,,,8.94,,,,,,,,,,,,,,,,,,,,,,,,,,123.97,,,, +60,2IDSA,69,LYS,,,,,,,,,,,,,,,,,,8.44,,,,,,,,,,,,,,,,,,,,,,,,,,128.75,,,, +61,2IDSA,70,GLY,,,,,,,,,,,,,,,,,,8.85,,,,,,,,,,,,,,,,,,,,,,,,,,116.32,,,, +62,2IDSA,72,MET,,,,,,,,,,,,,,,,,,8.31,,,,,,,,,,,,,,,,,,,,,,,,,,117.22,,,, +63,2IDSA,73,MET,,,,,,,,,,,,,,,,,,8.77,,,,,,,,,,,,,,,,,,,,,,,,,,122.8,,,, +64,2IDSA,74,LYS,,,,,,,,,,,,,,,,,,8.56,,,,,,,,,,,,,,,,,,,,,,,,,,123.2,,,, +65,2IDSA,75,LYS,,,,,,,,,,,,,,,,,,7.94,,,,,,,,,,,,,,,,,,,,,,,,,,119.79,,,, +66,2IDSA,76,GLU,,,,,,,,,,,,,,,,,,9.35,,,,,,,,,,,,,,,,,,,,,,,,,,118.22,,,, +67,2IDSA,77,GLN,,,,,,,,,,,,,,,,,,7.89,,,,,,,,,,,,,,7.72,6.65,,,,,,,,,,,116.81,,,,112.33 +68,2IDSA,78,ALA,,,,,,,,,,,,,,,,,,8.82,,,,,,,,,,,,,,,,,,,,,,,,,,122.28,,,, +69,2IDSA,79,TYR,,,,,,,,,,,,,,,,,,8.43,,,,,,,,,,,,,,,,,,,,,,,,,,117.27,,,, +70,2IDSA,80,SER,,,,,,,,,,,,,,,,,,7.62,,,,,,,,,,,,,,,,,,,,,,,,,,121.73,,,, +71,2IDSA,81,LEU,,,,,,,,,,,,,,,,,,8.84,,,,,,,,,,,,,,,,,,,,,,,,,,119.8,,,, +72,2IDSA,82,THR,,,,,,,,,,,,,,,,,,8.49,,,,,,,,,,,,,,,,,,,,,,,,,,119.67,,,, +73,2IDSA,83,PHE,,,,,,,,,,,,,,,,,,8.09,,,,,,,,,,,,,,,,,,,,,,,,,,125.1,,,, +74,2IDSA,84,THR,,,,,,,,,,,,,,,,,,8.15,,,,,,,,,,,,,,,,,,,,,,,,,,112.24,,,, +75,2IDSA,85,GLU,,,,,,,,,,,,,,,,,,7.67,,,,,,,,,,,,,,,,,,,,,,,,,,120.15,,,, +76,2IDSA,86,ALA,,,,,,,,,,,,,,,,,,9.03,,,,,,,,,,,,,,,,,,,,,,,,,,131.34,,,, +77,2IDSA,87,GLY,,,,,,,,,,,,,,,,,,8.74,,,,,,,,,,,,,,,,,,,,,,,,,,109.08,,,, +78,2IDSA,88,THR,,,,,,,,,,,,,,,,,,7.72,,,,,,,,,,,,,,,,,,,,,,,,,,114.63,,,, +79,2IDSA,89,TYR,,,,,,,,,,,,,,,,,,9.13,,,,,,,,,,,,,,,,,,,,,,,,,,127.44,,,, +80,2IDSA,90,ASP,,,,,,,,,,,,,,,,,,8.53,,,,,,,,,,,,,,,,,,,,,,,,,,126.89,,,, +81,2IDSA,91,TYR,,,,,,,,,,,,,,,,,,8.3,,,,,,,,,,,,,,,,,,,,,,,,,,116.85,,,, +82,2IDSA,92,HIS,,,,,,,,,,,,,,,,,,8.68,,,,,,,,,,,,,,,,,,,,,,,,,,118.64,,,, +83,2IDSA,93,CYS,,,,,,,,,,,,,,,,,,6.78,,,,,,,,,,,,,,,,,,,,,,,,,,120.76,,,, +84,2IDSA,94,THR,,,,,,,,,,,,,,,,,,10.23,,,,,,,,,,,,,,,,,,,,,,,,,,128.84,,,, +85,2IDSA,98,PHE,,,,,,,,,,,,,,,,,,6.41,,,,,,,,,,,,,,,,,,,,,,,,,,111.11,,,, +86,2IDSA,99,MET,,,,,,,,,,,,,,,,,,8.41,,,,,,,,,,,,,,,,,,,,,,,,,,125.63,,,, +87,2IDSA,100,ARG,,,,,,,,,,,,,,,,,,7.76,,,,,,,,,,,,,,,,,,,,,,,,,,121.3,,,, +88,2IDSA,101,GLY,,,,,,,,,,,,,,,,,,7.71,,,,,,,,,,,,,,,,,,,,,,,,,,109.08,,,, +89,2IDSA,102,LYS,,,,,,,,,,,,,,,,,,8.38,,,,,,,,,,,,,,,,,,,,,,,,,,117.44,,,, +90,2IDSA,103,VAL,,,,,,,,,,,,,,,,,,9.1,,,,,,,,,,,,,,,,,,,,,,,,,,126.89,,,, +91,2IDSA,104,VAL,,,,,,,,,,,,,,,,,,9.28,,,,,,,,,,,,,,,,,,,,,,,,,,130.03,,,, +92,2IDSA,105,VAL,,,,,,,,,,,,,,,,,,9.18,,,,,,,,,,,,,,,,,,,,,,,,,,128.81,,,, +93,2IDSA,106,GLU,,,,,,,,,,,,,,,,,,8.77,,,,,,,,,,,,,,,,,,,,,,,,,,133.61,,,, diff --git a/train_model/test_targets/2IDUA.csv b/train_model/test_targets/2IDUA.csv index e5ec838..4dd381b 100644 --- a/train_model/test_targets/2IDUA.csv +++ b/train_model/test_targets/2IDUA.csv @@ -1,105 +1,102 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2IDUA,ASP,1,8.38,,173.43,57.17,40.99,121.46 -2IDUA,LYS,2,7.97,,175.78,55.71,33.16,113.5 -2IDUA,ALA,3,6.8,,174.9,51.08,22.8,116.33 -2IDUA,THR,4,8.92,,178.2,60.21,70.67,113.74 -2IDUA,ILE,5,8.25,,175.21,59.11,39.81,122.61 -2IDUA,PRO,6,,,173.69,60.85,32.33, -2IDUA,SER,7,7.69,,176.18,56.13,64.23,109.46 -2IDUA,GLU,8,9.04,,173.08,59.23,29.8,127.95 -2IDUA,SER,9,7.86,,179.11,55.65,63.46,112.12 -2IDUA,PRO,10,,,175.25,63.03,32.71, -2IDUA,PHE,11,8.55,,176.82,54.21,41.39,120.07 -2IDUA,ALA,12,8.62,,172.09,53.22,18.71,122.56 -2IDUA,ALA,13,8.19,,171.21,54.7,,123.78 -2IDUA,ALA,14,8.29,,172.18,53.95,18.75,117.89 -2IDUA,GLU,15,7.9,,173.99,56.31,29.69,114.88 -2IDUA,VAL,16,7.41,,175.08,63.6,31.63,121.87 -2IDUA,ALA,17,8.6,,172.5,52.11,19.45,132.09 -2IDUA,ASP,18,8.4,,172.88,56.05,40.62,121.13 -2IDUA,GLY,19,8.59,,175.24,45.1,,112.39 -2IDUA,ALA,20,7.27,,173.53,52.46,19.51,122.93 -2IDUA,ILE,21,8.43,,175.16,62.51,37.33,123.57 -2IDUA,VAL,22,8.05,,174.27,60.36,35.92,129.32 -2IDUA,VAL,23,8.71,,175.91,61.35,32.87,128.09 -2IDUA,ASP,24,8.55,,174.77,55.08,43.24,127.29 -2IDUA,ILE,25,8.52,,176.17,60.57,39.02,120.27 -2IDUA,ALA,26,8.17,,174.12,52.0,22.11,124.31 -2IDUA,LYS,27,9.03,,174.43,56.47,29.27,119.76 -2IDUA,MET,28,8.96,,176.25,55.1,28.13,109.03 -2IDUA,LYS,29,7.2,,175.98,55.38,35.79,113.62 -2IDUA,TYR,30,7.89,,172.95,57.57,37.78,119.27 -2IDUA,GLU,31,9.25,,174.07,60.52,29.95,123.31 -2IDUA,THR,32,6.22,,,58.79,69.66,110.23 -2IDUA,PRO,33,,,,,, -2IDUA,GLU,34,8.17,,177.59,55.97,30.31,122.39 -2IDUA,LEU,35,7.67,,175.78,53.79,45.8,128.65 -2IDUA,HIS,36,9.08,,176.37,54.67,28.79,126.76 -2IDUA,VAL,37,9.05,,176.27,58.63,34.05,117.19 -2IDUA,LYS,38,9.19,,173.33,53.55,34.16,121.19 -2IDUA,VAL,39,7.88,,173.37,66.17,31.33,119.44 -2IDUA,GLY,40,8.86,,176.25,44.6,,117.18 -2IDUA,ASP,41,8.34,,175.1,55.21,41.28,121.84 -2IDUA,THR,42,8.46,,176.93,62.05,70.29,116.67 -2IDUA,VAL,43,9.27,,176.91,64.18,34.29,129.91 -2IDUA,THR,44,8.05,,178.01,61.66,71.15,122.78 -2IDUA,TRP,45,9.58,,175.0,58.49,31.76,129.99 -2IDUA,ILE,46,8.3,,175.14,60.68,41.21,117.66 -2IDUA,ASN,47,8.51,,174.35,52.9,37.78,123.79 -2IDUA,ARG,48,9.36,,173.62,53.49,30.09,125.19 -2IDUA,GLU,49,8.68,,178.24,53.97,33.75,121.71 -2IDUA,ALA,50,7.89,,171.28,53.06,18.5,117.34 -2IDUA,PRO,52,,,174.56,64.04,, -2IDUA,HIS,53,7.36,,,,,117.61 -2IDUA,ASN,54,8.51,,174.35,52.9,37.78,123.79 -2IDUA,VAL,55,6.47,,176.47,60.94,33.79,106.86 -2IDUA,HIS,56,8.48,,174.3,52.94,33.53,124.0 -2IDUA,PHE,57,9.21,,174.53,55.2,40.64,125.33 -2IDUA,VAL,58,8.85,,175.16,62.31,32.34,118.11 -2IDUA,ALA,59,8.68,,172.97,54.6,18.06,123.85 -2IDUA,GLY,60,7.63,,175.2,45.84,,111.64 -2IDUA,VAL,61,7.8,,174.01,66.54,32.89,121.05 -2IDUA,LEU,62,9.18,,175.2,53.52,42.57,115.49 -2IDUA,GLY,63,7.43,,178.77,44.04,,105.21 -2IDUA,GLU,64,8.65,,172.75,59.75,29.92,119.36 -2IDUA,ALA,65,7.95,,173.09,50.48,20.36,119.42 -2IDUA,ALA,66,8.48,,173.7,52.41,19.89,120.78 -2IDUA,LEU,67,8.87,,177.03,54.56,43.43,123.62 -2IDUA,LYS,68,8.5,,175.48,55.05,31.38,129.11 -2IDUA,GLY,69,8.9,,,44.5,,116.79 -2IDUA,PRO,70,,,174.0,61.9,31.71, -2IDUA,MET,71,8.25,,174.34,54.5,29.15,117.24 -2IDUA,MET,72,9.02,,173.73,55.16,37.38,123.1 -2IDUA,LYS,73,8.58,,176.05,54.93,33.15,123.25 -2IDUA,LYS,74,7.91,,173.24,59.05,33.24,119.87 -2IDUA,GLU,75,9.36,,174.99,58.26,26.29,118.25 -2IDUA,GLN,76,7.89,,177.66,55.09,31.85,116.81 -2IDUA,ALA,77,8.8,,175.31,49.81,24.98,122.19 -2IDUA,TYR,78,8.41,,176.98,59.47,43.47,117.27 -2IDUA,SER,79,7.62,,177.91,57.43,67.19,121.79 -2IDUA,LEU,80,8.84,,176.23,54.57,48.14,119.83 -2IDUA,THR,81,8.51,,176.49,61.5,69.29,119.75 -2IDUA,PHE,82,8.11,,173.81,59.54,41.51,125.22 -2IDUA,THR,83,8.14,,176.49,62.06,69.02,112.16 -2IDUA,GLU,84,7.67,,174.84,55.27,33.78,120.06 -2IDUA,ALA,85,9.04,,173.93,52.89,18.5,131.43 -2IDUA,GLY,86,8.74,,180.08,44.84,,109.15 -2IDUA,THR,87,7.74,,177.32,62.22,70.35,114.71 -2IDUA,TYR,88,9.12,,176.41,56.53,39.88,127.42 -2IDUA,ASP,89,8.58,,175.45,54.49,42.9,126.79 -2IDUA,TYR,90,8.36,,176.24,56.27,39.41,117.03 -2IDUA,HIS,91,8.64,,179.97,54.58,33.14,117.25 -2IDUA,CYS,92,7.02,,,57.99,30.44,122.76 -2IDUA,THR,93,10.39,,,69.51,65.11,128.39 -2IDUA,PRO,94,,,174.56,64.04,, -2IDUA,HIS,95,7.23,,,52.69,29.43,118.43 -2IDUA,PRO,96,,,,,, -2IDUA,PHE,97,,,,,, -2IDUA,GLN,98,7.89,,177.66,55.09,31.85,116.81 -2IDUA,ARG,99,,,,,, -2IDUA,GLY,100,7.67,,179.29,43.74,,109.11 -2IDUA,LYS,101,8.44,,174.74,55.87,36.74,117.11 -2IDUA,VAL,102,9.1,,176.93,61.79,34.31,126.75 -2IDUA,VAL,103,9.27,,177.1,61.83,32.0,129.89 -2IDUA,VAL,104,9.22,,174.84,60.81,32.11,129.09 -2IDUA,GLU,105,8.85,,170.31,57.35,32.59,133.68 +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,2IDUA,2,ASP,173.17,57.21,41.03,,,,,,,,,,,,,,,8.38,,,,,,,,,,,,,,,,,,,,,,,,,,121.32,,,, +1,2IDUA,3,LYS,175.52,55.75,33.2,,,,,,,,,,,,,,,7.97,,,,,,,,,,,,,,,,,,,,,,,,,,113.36,,,, +2,2IDUA,4,ALA,174.64,51.12,22.84,,,,,,,,,,,,,,,6.8,,,,,,,,,,,,,,,,,,,,,,,,,,116.19,,,, +3,2IDUA,5,THR,177.94,60.25,70.71,,,,,,,,,,,,,,,8.92,,,,,,,,,,,,,,,,,,,,,,,,,,113.6,,,, +4,2IDUA,6,ILE,174.95,59.15,39.85,,,,,,,,,,,,,,,8.25,,,,,,,,,,,,,,,,,,,,,,,,,,122.47,,,, +5,2IDUA,7,PRO,173.43,60.89,32.37,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +6,2IDUA,8,SER,175.92,56.17,64.27,,,,,,,,,,,,,,,7.69,,,,,,,,,,,,,,,,,,,,,,,,,,109.32,,,, +7,2IDUA,9,GLU,172.82,59.27,29.84,,,,,,,,,,,,,,,9.04,,,,,,,,,,,,,,,,,,,,,,,,,,127.81,,,, +8,2IDUA,10,SER,178.85,55.69,63.5,,,,,,,,,,,,,,,7.86,,,,,,,,,,,,,,,,,,,,,,,,,,111.98,,,, +9,2IDUA,11,PRO,174.99,63.07,32.75,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +10,2IDUA,12,PHE,176.56,54.25,41.43,,,,,,,,,,,,,,,8.55,,,,,,,,,,,,,,,,,,,,,,,,,,119.93,,,, +11,2IDUA,13,ALA,171.83,53.26,18.75,,,,,,,,,,,,,,,8.62,,,,,,,,,,,,,,,,,,,,,,,,,,122.42,,,, +12,2IDUA,14,ALA,170.95,54.74,,,,,,,,,,,,,,,,8.19,,,,,,,,,,,,,,,,,,,,,,,,,,123.64,,,, +13,2IDUA,15,ALA,171.92,53.99,18.79,,,,,,,,,,,,,,,8.29,,,,,,,,,,,,,,,,,,,,,,,,,,117.75,,,, +14,2IDUA,16,GLU,173.73,56.35,29.73,,,,,,,,,,,,,,,7.9,,,,,,,,,,,,,,,,,,,,,,,,,,114.74,,,, +15,2IDUA,17,VAL,174.82,63.64,31.67,,,,,,,,,,,,,,,7.41,,,,,,,,,,,,,,,,,,,,,,,,,,121.73,,,, +16,2IDUA,18,ALA,172.24,52.15,19.49,,,,,,,,,,,,,,,8.6,,,,,,,,,,,,,,,,,,,,,,,,,,131.95,,,, +17,2IDUA,19,ASP,172.62,56.09,40.66,,,,,,,,,,,,,,,8.4,,,,,,,,,,,,,,,,,,,,,,,,,,120.99,,,, +18,2IDUA,20,GLY,174.98,45.14,,,,,,,,,,,,,,,,8.59,,,,,,,,,,,,,,,,,,,,,,,,,,112.25,,,, +19,2IDUA,21,ALA,173.27,52.5,19.55,,,,,,,,,,,,,,,7.27,,,,,,,,,,,,,,,,,,,,,,,,,,122.79,,,, +20,2IDUA,22,ILE,174.9,62.55,37.37,,,,,,,,,,,,,,,8.43,,,,,,,,,,,,,,,,,,,,,,,,,,123.43,,,, +21,2IDUA,23,VAL,174.01,60.4,35.96,,,,,,,,,,,,,,,8.05,,,,,,,,,,,,,,,,,,,,,,,,,,129.18,,,, +22,2IDUA,24,VAL,175.65,61.39,32.91,,,,,,,,,,,,,,,8.71,,,,,,,,,,,,,,,,,,,,,,,,,,127.95,,,, +23,2IDUA,25,ASP,174.51,55.12,43.28,,,,,,,,,,,,,,,8.55,,,,,,,,,,,,,,,,,,,,,,,,,,127.15,,,, +24,2IDUA,26,ILE,175.91,60.61,39.06,,,,,,,,,,,,,,,8.52,,,,,,,,,,,,,,,,,,,,,,,,,,120.13,,,, +25,2IDUA,27,ALA,173.86,52.04,22.15,,,,,,,,,,,,,,,8.17,,,,,,,,,,,,,,,,,,,,,,,,,,124.17,,,, +26,2IDUA,28,LYS,174.17,56.51,29.31,,,,,,,,,,,,,,,9.03,,,,,,,,,,,,,,,,,,,,,,,,,,119.62,,,, +27,2IDUA,29,MET,175.99,55.14,28.17,,,,,,,,,,,,,,,8.96,,,,,,,,,,,,,,,,,,,,,,,,,,108.89,,,, +28,2IDUA,30,LYS,175.72,55.42,35.83,,,,,,,,,,,,,,,7.2,,,,,,,,,,,,,,,,,,,,,,,,,,113.48,,,, +29,2IDUA,31,TYR,172.69,57.61,37.82,,,,,,,,,,,,,,,7.89,,,,,,,,,,,,,,,,,,,,,,,,,,119.13,,,, +30,2IDUA,32,GLU,173.81,60.56,29.99,,,,,,,,,,,,,,,9.25,,,,,,,,,,,,,,,,,,,,,,,,,,123.17,,,, +31,2IDUA,33,THR,,58.83,69.7,,,,,,,,,,,,,,,6.22,,,,,,,,,,,,,,,,,,,,,,,,,,110.09,,,, +32,2IDUA,35,GLU,177.33,56.01,30.35,,,,,,,,,,,,,,,8.17,,,,,,,,,,,,,,,,,,,,,,,,,,122.25,,,, +33,2IDUA,36,LEU,175.52,53.83,45.84,,,,,,,,,,,,,,,7.67,,,,,,,,,,,,,,,,,,,,,,,,,,128.51,,,, +34,2IDUA,37,HIS,176.11,54.71,28.83,,,,,,,,,,,,,,,9.08,,,,,,,,,,,,,,,,,,,,,,,,,,126.62,,,, +35,2IDUA,38,VAL,176.01,58.67,34.09,,,,,,,,,,,,,,,9.05,,,,,,,,,,,,,,,,,,,,,,,,,,117.05,,,, +36,2IDUA,39,LYS,173.07,53.59,34.2,,,,,,,,,,,,,,,9.19,,,,,,,,,,,,,,,,,,,,,,,,,,121.05,,,, +37,2IDUA,40,VAL,173.11,66.21,31.37,,,,,,,,,,,,,,,7.88,,,,,,,,,,,,,,,,,,,,,,,,,,119.3,,,, +38,2IDUA,41,GLY,175.99,44.64,,,,,,,,,,,,,,,,8.86,,,,,,,,,,,,,,,,,,,,,,,,,,117.04,,,, +39,2IDUA,42,ASP,174.84,55.25,41.32,,,,,,,,,,,,,,,8.34,,,,,,,,,,,,,,,,,,,,,,,,,,121.7,,,, +40,2IDUA,43,THR,176.67,62.09,70.33,,,,,,,,,,,,,,,8.46,,,,,,,,,,,,,,,,,,,,,,,,,,116.53,,,, +41,2IDUA,44,VAL,176.65,64.22,34.33,,,,,,,,,,,,,,,9.27,,,,,,,,,,,,,,,,,,,,,,,,,,129.77,,,, +42,2IDUA,45,THR,177.75,61.7,71.19,,,,,,,,,,,,,,,8.05,,,,,,,,,,,,,,,,,,,,,,,,,,122.64,,,, +43,2IDUA,46,TRP,174.74,58.53,31.8,,,,,,,,,,,,,,,9.58,,,,,,,,,,,,,,,,,,,,,,,,,,129.85,,,, +44,2IDUA,47,ILE,174.88,60.72,41.25,,,,,,,,,,,,,,,8.3,,,,,,,,,,,,,,,,,,,,,,,,,,117.52,,,, +45,2IDUA,48,ASN,174.09,52.94,37.82,,,,,,,,,,,,,,,8.51,,,,,,,,,,,,,,,,,,,,,,,,,,123.65,,,, +46,2IDUA,49,ARG,173.36,53.53,30.13,,,,,,,,,,,,,,,9.36,,,,,,,,,,,,,,,,,,,,,,,,,,125.05,,,, +47,2IDUA,50,GLU,177.98,54.01,33.79,,,,,,,,,,,,,,,8.68,,,,,,,,,,,,,,,,,,,,,,,,,,121.57,,,, +48,2IDUA,51,ALA,171.02,53.1,18.54,,,,,,,,,,,,,,,7.89,,,,,,,,,,,,,,,,,,,,,,,,,,117.2,,,, +49,2IDUA,52,MET,178.32,52.9,32.6,,,,,,,,,,,,,,,7.47,,,,,,,,,,,,,,,,,,,,,,,,,,120.07,,,, +50,2IDUA,54,HIS,,,,,,,,,,,,,,,,,,7.36,,,,,,,,,,,,,,,,,,,,,,,,,,117.47,,,, +51,2IDUA,56,VAL,176.21,60.98,33.83,,,,,,,,,,,,,,,6.47,,,,,,,,,,,,,,,,,,,,,,,,,,106.72,,,, +52,2IDUA,57,HIS,174.04,52.98,33.57,,,,,,,,,,,,,,,8.48,,,,,,,,,,,,,,,,,,,,,,,,,,123.86,,,, +53,2IDUA,58,PHE,174.27,55.24,40.68,,,,,,,,,,,,,,,9.21,,,,,,,,,,,,,,,,,,,,,,,,,,125.19,,,, +54,2IDUA,59,VAL,174.9,62.35,32.38,,,,,,,,,,,,,,,8.85,,,,,,,,,,,,,,,,,,,,,,,,,,117.97,,,, +55,2IDUA,60,ALA,172.71,54.64,18.1,,,,,,,,,,,,,,,8.68,,,,,,,,,,,,,,,,,,,,,,,,,,123.71,,,, +56,2IDUA,61,GLY,174.94,45.88,,,,,,,,,,,,,,,,7.63,,,,,,,,,,,,,,,,,,,,,,,,,,111.5,,,, +57,2IDUA,62,VAL,173.75,66.58,32.93,,,,,,,,,,,,,,,7.8,,,,,,,,,,,,,,,,,,,,,,,,,,120.91,,,, +58,2IDUA,63,LEU,174.94,53.56,42.61,,,,,,,,,,,,,,,9.18,,,,,,,,,,,,,,,,,,,,,,,,,,115.35,,,, +59,2IDUA,64,GLY,178.51,44.08,,,,,,,,,,,,,,,,7.43,,,,,,,,,,,,,,,,,,,,,,,,,,105.07,,,, +60,2IDUA,65,GLU,172.49,59.79,29.96,,,,,,,,,,,,,,,8.65,,,,,,,,,,,,,,,,,,,,,,,,,,119.22,,,, +61,2IDUA,66,ALA,172.83,50.52,20.4,,,,,,,,,,,,,,,7.95,,,,,,,,,,,,,,,,,,,,,,,,,,119.28,,,, +62,2IDUA,67,ALA,173.44,52.45,19.93,,,,,,,,,,,,,,,8.48,,,,,,,,,,,,,,,,,,,,,,,,,,120.64,,,, +63,2IDUA,68,LEU,176.77,54.6,43.47,,,,,,,,,,,,,,,8.87,,,,,,,,,,,,,,,,,,,,,,,,,,123.48,,,, +64,2IDUA,69,LYS,175.22,55.09,31.42,,,,,,,,,,,,,,,8.5,,,,,,,,,,,,,,,,,,,,,,,,,,128.97,,,, +65,2IDUA,70,GLY,,44.54,,,,,,,,,,,,,,,,8.9,,,,,,,,,,,,,,,,,,,,,,,,,,116.65,,,, +66,2IDUA,71,PRO,173.74,61.94,31.75,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +67,2IDUA,72,MET,174.08,54.54,29.19,,,,,,,,,,,,,,,8.25,,,,,,,,,,,,,,,,,,,,,,,,,,117.1,,,, +68,2IDUA,73,MET,173.47,55.2,37.42,,,,,,,,,,,,,,,9.02,,,,,,,,,,,,,,,,,,,,,,,,,,122.96,,,, +69,2IDUA,74,LYS,175.79,54.97,33.19,,,,,,,,,,,,,,,8.58,,,,,,,,,,,,,,,,,,,,,,,,,,123.11,,,, +70,2IDUA,75,LYS,172.98,59.09,33.28,,,,,,,,,,,,,,,7.91,,,,,,,,,,,,,,,,,,,,,,,,,,119.73,,,, +71,2IDUA,76,GLU,174.73,58.3,26.33,,,,,,,,,,,,,,,9.36,,,,,,,,,,,,,,,,,,,,,,,,,,118.11,,,, +72,2IDUA,77,GLN,177.4,55.13,31.89,,,,,,,,,,,,,,,7.89,,,,,,,,,,,,,,,,,,,,,,,,,,116.67,,,, +73,2IDUA,78,ALA,175.05,49.85,25.02,,,,,,,,,,,,,,,8.8,,,,,,,,,,,,,,,,,,,,,,,,,,122.05,,,, +74,2IDUA,79,TYR,176.72,59.51,43.51,,,,,,,,,,,,,,,8.41,,,,,,,,,,,,,,,,,,,,,,,,,,117.13,,,, +75,2IDUA,80,SER,177.65,57.47,67.23,,,,,,,,,,,,,,,7.62,,,,,,,,,,,,,,,,,,,,,,,,,,121.65,,,, +76,2IDUA,81,LEU,175.97,54.61,48.18,,,,,,,,,,,,,,,8.84,,,,,,,,,,,,,,,,,,,,,,,,,,119.69,,,, +77,2IDUA,82,THR,176.23,61.54,69.33,,,,,,,,,,,,,,,8.51,,,,,,,,,,,,,,,,,,,,,,,,,,119.61,,,, +78,2IDUA,83,PHE,173.55,59.58,41.55,,,,,,,,,,,,,,,8.11,,,,,,,,,,,,,,,,,,,,,,,,,,125.08,,,, +79,2IDUA,84,THR,176.23,62.1,69.06,,,,,,,,,,,,,,,8.14,,,,,,,,,,,,,,,,,,,,,,,,,,112.02,,,, +80,2IDUA,85,GLU,174.58,55.31,33.82,,,,,,,,,,,,,,,7.67,,,,,,,,,,,,,,,,,,,,,,,,,,119.92,,,, +81,2IDUA,86,ALA,173.67,52.93,18.54,,,,,,,,,,,,,,,9.04,,,,,,,,,,,,,,,,,,,,,,,,,,131.29,,,, +82,2IDUA,87,GLY,179.82,44.88,,,,,,,,,,,,,,,,8.74,,,,,,,,,,,,,,,,,,,,,,,,,,109.01,,,, +83,2IDUA,88,THR,177.06,62.26,70.39,,,,,,,,,,,,,,,7.74,,,,,,,,,,,,,,,,,,,,,,,,,,114.57,,,, +84,2IDUA,89,TYR,176.15,56.57,39.92,,,,,,,,,,,,,,,9.12,,,,,,,,,,,,,,,,,,,,,,,,,,127.28,,,, +85,2IDUA,90,ASP,175.19,54.53,42.94,,,,,,,,,,,,,,,8.58,,,,,,,,,,,,,,,,,,,,,,,,,,126.65,,,, +86,2IDUA,91,TYR,175.98,56.31,39.45,,,,,,,,,,,,,,,8.36,,,,,,,,,,,,,,,,,,,,,,,,,,116.89,,,, +87,2IDUA,92,HIS,179.71,54.62,33.18,,,,,,,,,,,,,,,8.64,,,,,,,,,,,,,,,,,,,,,,,,,,117.11,,,, +88,2IDUA,93,CYS,,58.03,30.48,,,,,,,,,,,,,,,7.02,,,,,,,,,,,,,,,,,,,,,,,,,,122.62,,,, +89,2IDUA,94,THR,,69.55,65.15,,,,,,,,,,,,,,,10.39,,,,,,,,,,,,,,,,,,,,,,,,,,128.25,,,, +90,2IDUA,95,PRO,174.3,64.08,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +91,2IDUA,96,HIS,,52.73,29.47,,,,,,,,,,,,,,,7.23,,,,,,,,,,,,,,,,,,,,,,,,,,118.29,,,, +92,2IDUA,98,PHE,173.56,56.81,37.48,,,,,,,,,,,,,,,6.62,,,,,,,,,,,,,,,,,,,,,,,,,,113.69,,,, +93,2IDUA,99,MET,,56.62,31.52,,,,,,,,,,,,,,,8.47,,,,,,,,,,,,,,,,,,,,,,,,,,126.35,,,, +94,2IDUA,100,ARG,174.74,54.66,34.81,,,,,,,,,,,,,,,7.73,,,,,,,,,,,,,,,,,,,,,,,,,,121.34,,,, +95,2IDUA,101,GLY,179.03,43.78,,,,,,,,,,,,,,,,7.67,,,,,,,,,,,,,,,,,,,,,,,,,,108.97,,,, +96,2IDUA,102,LYS,174.48,55.91,36.78,,,,,,,,,,,,,,,8.44,,,,,,,,,,,,,,,,,,,,,,,,,,116.97,,,, +97,2IDUA,103,VAL,176.67,61.83,34.35,,,,,,,,,,,,,,,9.1,,,,,,,,,,,,,,,,,,,,,,,,,,126.61,,,, +98,2IDUA,104,VAL,176.84,61.87,32.04,,,,,,,,,,,,,,,9.27,,,,,,,,,,,,,,,,,,,,,,,,,,129.75,,,, +99,2IDUA,105,VAL,174.58,60.85,32.15,,,,,,,,,,,,,,,9.22,,,,,,,,,,,,,,,,,,,,,,,,,,128.95,,,, +100,2IDUA,106,GLU,170.05,57.39,32.63,,,,,,,,,,,,,,,8.85,,,,,,,,,,,,,,,,,,,,,,,,,,133.54,,,, diff --git a/train_model/test_targets/2IE2C.csv b/train_model/test_targets/2IE2C.csv index 425cb86..2870823 100644 --- a/train_model/test_targets/2IE2C.csv +++ b/train_model/test_targets/2IE2C.csv @@ -1,213 +1,206 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2IE2C,VAL,3,7.905,,,61.855000000000004,31.655,117.685 -2IE2C,ILE,4,7.765,,,59.114999999999995,35.644999999999996, -2IE2C,LYS,5,7.875,,,53.065,33.019999999999996,128.86 -2IE2C,PRO,6,,,,64.54499999999999,31.84, -2IE2C,ASP,7,7.045,,,53.015,43.1,112.85 -2IE2C,MET,8,9.045,,,54.15,37.120000000000005,119.445 -2IE2C,LYS,9,8.675,,,55.81,35.195,122.14 -2IE2C,ILE,10,7.8149999999999995,,,60.9,44.47,119.445 -2IE2C,LYS,11,8.885000000000002,,,56.144999999999996,36.325,129.14499999999998 -2IE2C,LEU,12,8.565000000000001,,,52.95,48.03,117.805 -2IE2C,ARG,13,7.5649999999999995,,,,, -2IE2C,MET,14,9.49,,,53.625,,126.555 -2IE2C,GLU,15,,,,,, -2IE2C,GLY,16,7.695,,,46.385000000000005,,108.815 -2IE2C,ALA,17,8.094999999999999,,,52.035,21.43,119.51499999999999 -2IE2C,VAL,18,8.07,,,60.695,,119.44 -2IE2C,ASN,19,9.34,,,53.245000000000005,36.01,129.675 -2IE2C,GLY,20,9.02,,,44.82,, -2IE2C,HIS,21,8.274999999999999,,,53.94499999999999,31.07,123.99 -2IE2C,PRO,22,,,,61.355000000000004,32.394999999999996, -2IE2C,PHE,23,8.405000000000001,,,56.445,41.64,114.94999999999999 -2IE2C,ALA,24,8.645,,,51.91,22.125,120.5 -2IE2C,ILE,25,9.29,,,60.21,,123.905 -2IE2C,GLU,26,8.754999999999999,,,54.185,33.605,124.89 -2IE2C,GLY,27,8.29,,,45.2,,106.71000000000001 -2IE2C,VAL,28,8.274999999999999,,,59.765,35.504999999999995,117.695 -2IE2C,GLY,29,8.95,,,45.59,,111.45 -2IE2C,LEU,30,8.85,,,54.525,45.125,123.045 -2IE2C,GLY,31,9.21,,,45.295,, -2IE2C,LYS,32,8.965,,,54.35,34.6,121.285 -2IE2C,PRO,33,,,,65.52000000000001,33.0, -2IE2C,PHE,34,8.48,,,58.605000000000004,,110.11500000000001 -2IE2C,GLU,35,7.175,,,55.725,30.765,115.065 -2IE2C,GLY,36,7.8100000000000005,,,46.285,,106.33 -2IE2C,LYS,37,7.055,,,54.64,37.099999999999994,114.425 -2IE2C,GLN,38,8.25,,,54.905,30.98,115.795 -2IE2C,SER,39,8.565000000000001,,,56.72,65.49,114.66 -2IE2C,MET,40,8.77,,,54.485,35.67,116.005 -2IE2C,ASP,41,8.86,,,54.1,43.480000000000004,121.18 -2IE2C,LEU,42,9.44,,,53.769999999999996,44.295,125.64 -2IE2C,LYS,43,9.309999999999999,,,54.055,36.06,124.85 -2IE2C,VAL,44,8.614999999999998,,,63.97,31.744999999999997,126.415 -2IE2C,LYS,45,9.03,,,54.894999999999996,,129.795 -2IE2C,GLU,46,8.055,,,55.0,,117.605 -2IE2C,GLY,47,8.86,,,,, -2IE2C,GLY,48,8.54,,,,, -2IE2C,PRO,49,,,,,, -2IE2C,LEU,50,,,,,, -2IE2C,PRO,51,,,,62.504999999999995,30.215, -2IE2C,PHE,52,5.6899999999999995,,,52.795,42.165000000000006,111.225 -2IE2C,ALA,53,7.945,,,52.32,20.509999999999998,120.86500000000001 -2IE2C,TYR,54,7.755,,,60.855000000000004,38.95,128.685 -2IE2C,ASP,55,7.7,,,57.64,41.72,111.28 -2IE2C,ILE,56,7.255,,,65.03999999999999,37.015,110.28 -2IE2C,LEU,57,8.585,,,55.09,43.485,120.935 -2IE2C,THR,58,7.324999999999999,,,67.00999999999999,66.895,107.93 -2IE2C,THR,59,7.8149999999999995,,,62.6,67.59,109.77 -2IE2C,VAL,60,7.3149999999999995,,,63.69,29.46,123.65 -2IE2C,PHE,61,6.17,,,,, -2IE2C,ASN,65,9.18,,,52.57,38.12,115.29 -2IE2C,ARG,66,7.04,,,52.53,26.11,132.9 -2IE2C,VAL,67,6.58,,,63.61,31.89,116.22 -2IE2C,PHE,68,6.8,,,56.3,36.47,116.1 -2IE2C,ALA,69,7.82,,,51.62,19.8,125.33 -2IE2C,LYS,70,8.09,,,56.135,32.79, -2IE2C,TYR,71,9.235,,,55.81,40.74,134.145 -2IE2C,PRO,72,,,,61.709999999999994,32.370000000000005, -2IE2C,GLU,73,8.79,,,58.345,29.25,117.705 -2IE2C,ASN,74,7.97,,,52.55,36.97,112.095 -2IE2C,ILE,75,7.255,,,60.5,41.05,120.765 -2IE2C,VAL,76,8.02,,,63.875,31.625,128.035 -2IE2C,ASP,77,8.135,,,50.915,39.95,127.8 -2IE2C,TYR,78,8.8,,,60.065,41.09,126.75 -2IE2C,PHE,79,6.595000000000001,,,59.370000000000005,37.55,111.14 -2IE2C,LYS,80,8.165,,,61.11,31.11,119.89 -2IE2C,GLN,81,6.905,,,57.93000000000001,31.475,113.36500000000001 -2IE2C,SER,82,6.955,,,61.375,62.879999999999995, -2IE2C,PHE,83,6.825,,,59.504999999999995,38.555,120.435 -2IE2C,PRO,84,,,,63.900000000000006,, -2IE2C,GLU,85,10.48,,,62.39,27.755,126.75 -2IE2C,GLY,86,8.21,,,43.67,,103.59 -2IE2C,TYR,87,7.72,,,55.135,39.64,112.445 -2IE2C,SER,88,8.75,,,55.67,67.26,113.63 -2IE2C,TRP,89,8.79,,,54.54,34.33,114.73 -2IE2C,GLU,90,8.62,,,54.62,32.92,119.76 -2IE2C,ARG,91,9.46,,,53.93,38.71,125.59 -2IE2C,SER,92,8.780000000000001,,,,, -2IE2C,MET,93,8.68,,,54.47,35.3,124.725 -2IE2C,ASN,94,,,,,, -2IE2C,TYR,95,9.105,,,59.394999999999996,40.114999999999995,126.77000000000001 -2IE2C,GLU,96,8.1,,,58.870000000000005,,117.83000000000001 -2IE2C,ASP,97,8.0,,,52.125,,117.715 -2IE2C,GLY,98,7.88,,,44.82,,107.275 -2IE2C,GLY,99,6.890000000000001,,,45.269999999999996,,104.375 -2IE2C,ILE,100,8.445,,,59.985,41.510000000000005,125.185 -2IE2C,CYS,101,9.09,,,54.655,30.985,121.97999999999999 -2IE2C,ASN,102,8.885,,,51.995000000000005,42.230000000000004,122.385 -2IE2C,ALA,103,8.825,,,49.965,25.025,123.8 -2IE2C,THR,104,8.565,,,59.09,71.48,111.98 -2IE2C,ASN,105,7.359999999999999,,,50.705,38.540000000000006,117.30000000000001 -2IE2C,ASP,106,8.024999999999999,,,54.03,43.254999999999995,127.92 -2IE2C,ILE,107,8.045,,,61.86,38.58,126.44 -2IE2C,THR,108,9.14,,,59.685,72.03,119.94 -2IE2C,LEU,109,8.93,,,54.144999999999996,,122.565 -2IE2C,ASP,110,8.915,,,52.394999999999996,41.885,128.51 -2IE2C,GLY,111,8.915,,,47.44,,116.465 -2IE2C,ASP,112,8.254999999999999,,,52.61,39.96,127.185 -2IE2C,CYS,113,7.705,,,56.14,29.104999999999997,120.33 -2IE2C,TYR,114,9.129999999999999,,,58.614999999999995,40.935,128.70999999999998 -2IE2C,ILE,115,9.11,,,59.209999999999994,38.205,123.875 -2IE2C,TYR,116,8.67,,,,, -2IE2C,GLU,117,8.465,,,56.0,31.22,126.375 -2IE2C,ILE,118,,,,,, -2IE2C,ARG,119,8.295,,,53.105000000000004,31.689999999999998,129.89 -2IE2C,PHE,120,8.29,,,56.675,,127.03 -2IE2C,ASP,121,8.335,,,53.765,44.905,126.66 -2IE2C,GLY,122,9.44,,,45.955,,110.965 -2IE2C,VAL,123,9.315000000000001,,,59.745000000000005,36.114999999999995,122.265 -2IE2C,ASN,124,8.635000000000002,,,,, -2IE2C,PHE,125,8.575,,,,, -2IE2C,PRO,126,,,,,, -2IE2C,ALA,127,,,,,, -2IE2C,ASN,128,8.04,,,51.435,37.285, -2IE2C,GLY,129,7.265,,,44.825,,105.785 -2IE2C,PRO,130,,,,63.69,31.93, -2IE2C,VAL,131,6.63,,,65.405,30.84,116.88 -2IE2C,MET,132,8.96,,,54.67,27.78,119.42 -2IE2C,GLN,133,7.49,,,54.644999999999996,27.755000000000003,111.99000000000001 -2IE2C,LYS,134,7.195,,,57.875,28.15,116.21000000000001 -2IE2C,ARG,135,8.420000000000002,,,54.62,30.869999999999997,115.62 -2IE2C,THR,136,7.825,,,61.375,68.125,111.21000000000001 -2IE2C,VAL,137,8.735,,,64.295,32.805,120.82 -2IE2C,LYS,138,6.925,,,55.56,32.84,112.34 -2IE2C,TRP,139,8.73,,,56.81,29.97, -2IE2C,GLU,140,9.05,,,54.23,28.06,123.38 -2IE2C,PRO,141,,,,64.09,31.39, -2IE2C,SER,142,8.54,,,57.0,68.69,120.42 -2IE2C,THR,143,8.34,,,62.4,71.25,116.1 -2IE2C,GLU,144,9.75,,,53.96,32.31,130.96 -2IE2C,LYS,145,9.04,,,55.66,33.49,129.05 -2IE2C,LEU,146,8.524999999999999,,,54.375,42.305,127.045 -2IE2C,TYR,147,8.375,,,55.05500000000001,39.105000000000004,116.05 -2IE2C,VAL,148,8.795,,,60.94,32.67,121.05 -2IE2C,ARG,149,8.575,,,54.935,,127.565 -2IE2C,ASP,150,9.28,,,54.91,39.14,125.21 -2IE2C,GLY,151,8.245000000000001,,,45.34,,102.37 -2IE2C,VAL,152,7.665,,,59.605000000000004,33.989999999999995,117.12 -2IE2C,LEU,153,7.800000000000001,,,53.705,,123.57 -2IE2C,LYS,154,8.98,,,52.79,33.68,127.4 -2IE2C,GLY,155,8.455,,,45.34,,102.83 -2IE2C,ASP,156,9.49,,,52.56,43.69,130.67 -2IE2C,VAL,157,8.46,,,60.94,34.98,119.62 -2IE2C,ASN,158,8.96,,,53.13,38.09,128.25 -2IE2C,MET,159,8.46,,,52.68,36.67,123.41 -2IE2C,ALA,160,9.525,,,51.905,21.555,123.21000000000001 -2IE2C,LEU,161,9.225,,,53.085,42.97,125.79499999999999 -2IE2C,SER,162,9.015,,,58.035,63.525000000000006,119.775 -2IE2C,LEU,163,7.65,,,,, -2IE2C,GLU,164,8.39,,,57.80500000000001,,124.19999999999999 -2IE2C,GLY,165,8.86,,,,, -2IE2C,GLY,166,7.765000000000001,,,44.1,,108.605 -2IE2C,GLY,167,7.965,,,43.76,,107.505 -2IE2C,HIS,168,8.415,,,56.125,34.94499999999999,115.55000000000001 -2IE2C,TYR,169,9.135000000000002,,,54.84,41.635000000000005,126.5 -2IE2C,ARG,170,9.690000000000001,,,56.62,31.705,127.91499999999999 -2IE2C,CYS,171,8.355,,,56.935,32.474999999999994,118.725 -2IE2C,ASP,172,8.305,,,53.9,42.435,128.76999999999998 -2IE2C,PHE,173,9.175,,,55.295,40.379999999999995,127.995 -2IE2C,LYS,174,8.355,,,56.265,34.5,122.08500000000001 -2IE2C,THR,175,9.28,,,61.265,69.735,122.075 -2IE2C,THR,176,9.094999999999999,,,62.595,70.03999999999999,123.91499999999999 -2IE2C,TYR,177,9.620000000000001,,,56.825,40.74,128.86 -2IE2C,LYS,178,9.46,,,55.66,34.83,120.805 -2IE2C,ALA,179,8.775,,,52.45,19.395000000000003,129.885 -2IE2C,LYS,180,8.23,,,57.015,31.685000000000002,120.235 -2IE2C,LYS,181,7.515,,,53.53,34.36,115.86500000000001 -2IE2C,VAL,182,8.105,,,64.22999999999999,30.74,120.045 -2IE2C,VAL,183,7.539999999999999,,,58.735,34.3,123.38 -2IE2C,GLN,184,8.27,,,56.129999999999995,28.354999999999997, -2IE2C,LEU,185,8.19,,,51.59,40.97,123.685 -2IE2C,PRO,186,,,,61.605000000000004,32.235, -2IE2C,ASP,187,7.92,,,52.650000000000006,41.965,118.05 -2IE2C,TYR,188,8.52,,,57.865,38.035,121.86 -2IE2C,HIS,189,8.6,,,55.29,28.26,120.61 -2IE2C,PHE,190,8.33,,,55.13,42.34,115.3 -2IE2C,VAL,191,9.09,,,61.34,34.91,118.73 -2IE2C,ASP,192,9.01,,,53.15,40.76,130.7 -2IE2C,HIS,193,8.82,,,54.74,33.05,117.51 -2IE2C,HIS,194,8.34,,,55.15,32.55,119.11 -2IE2C,ILE,195,9.8,,,58.64,43.82,128.4 -2IE2C,GLU,196,9.31,,,55.54,34.695,127.6 -2IE2C,ILE,197,9.575,,,62.83,37.144999999999996,127.065 -2IE2C,LYS,198,8.71,,,56.760000000000005,32.32,131.61 -2IE2C,SER,199,7.745,,,57.33,64.73,110.32 -2IE2C,HIS,200,8.03,,,,, -2IE2C,ASP,201,8.2,,,51.915000000000006,40.46,119.85 -2IE2C,LYS,202,,,,,, -2IE2C,ASP,203,7.845,,,52.599999999999994,40.18,113.855 -2IE2C,TYR,204,7.98,,,61.385000000000005,32.425,116.03999999999999 -2IE2C,SER,205,8.485,,,62.595,62.88,116.815 -2IE2C,ASN,206,8.815000000000001,,,52.849999999999994,41.39,120.22 -2IE2C,VAL,207,8.254999999999999,,,61.41,37.6,123.03999999999999 -2IE2C,ASN,208,8.594999999999999,,,52.735,42.19,126.465 -2IE2C,LEU,209,9.185,,,,, -2IE2C,HIS,210,9.08,,,54.97,35.57,124.54 -2IE2C,GLU,211,,,,,, -2IE2C,HIS,212,8.7,,,54.12,32.9,124.03 -2IE2C,ALA,213,9.2,,,51.15,22.38,128.7 -2IE2C,GLU,214,7.87,,,55.73,33.16,119.07 -2IE2C,ALA,215,8.685,,,49.83,19.625,127.575 -2IE2C,HIS,216,9.085,,,54.835,31.88,114.09 -2IE2C,SER,217,8.975,,,58.16,64.06,115.89 +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,2IE2C,6,VAL,,59.387,29.055,,,,,,,,,,,,,,,7.899,,,,,,,,,,,,,,,,,,,,,,,,,,117.4,,,, +1,2IE2C,7,ILE,,56.519,33.045,,,,,,,,,,,,,,,7.774,,,,,,,,,,,,,,,,,,,,,,,,,,120.125,,,, +2,2IE2C,8,LYS,,50.533,30.426,,,,,,,,,,,,,,,7.843,,,,,,,,,,,,,,,,,,,,,,,,,,128.492,,,, +3,2IE2C,9,PRO,,61.962,29.33,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +4,2IE2C,10,ASP,,50.439,40.406,,,,,,,,,,,,,,,7.044,,,,,,,,,,,,,,,,,,,,,,,,,,112.599,,,, +5,2IE2C,11,MET,,51.555,34.569,,,,,,,,,,,,,,,9.084,,,,,,,,,,,,,,,,,,,,,,,,,,119.617,,,, +6,2IE2C,12,LYS,,53.176,32.609,,,,,,,,,,,,,,,8.686,,,,,,,,,,,,,,,,,,,,,,,,,,121.882,,,, +7,2IE2C,13,ILE,,58.333,41.951,,,,,,,,,,,,,,,7.826,,,,,,,,,,,,,,,,,,,,,,,,,,119.259,,,, +8,2IE2C,14,LYS,,53.615,33.748,,,,,,,,,,,,,,,8.886,,,,,,,,,,,,,,,,,,,,,,,,,,128.94,,,, +9,2IE2C,15,LEU,,50.422,45.612,,,,,,,,,,,,,,,8.569,,,,,,,,,,,,,,,,,,,,,,,,,,117.603,,,, +10,2IE2C,16,ARG,,53.74,30.228,,,,,,,,,,,,,,,7.575,,,,,,,,,,,,,,,,,,,,,,,,,,120.698,,,, +11,2IE2C,17,MET,,50.803,36.081,,,,,,,,,,,,,,,9.503,,,,,,,,,,,,,,,,,,,,,,,,,,126.327,,,, +12,2IE2C,19,GLY,,43.782,,,,,,,,,,,,,,,,7.693,,,,,,,,,,,,,,,,,,,,,,,,,,108.583,,,, +13,2IE2C,20,ALA,,49.523,18.851,,,,,,,,,,,,,,,8.083,,,,,,,,,,,,,,,,,,,,,,,,,,119.411,,,, +14,2IE2C,21,VAL,,58.149,32.392,,,,,,,,,,,,,,,8.081,,,,,,,,,,,,,,,,,,,,,,,,,,119.327,,,, +15,2IE2C,22,ASN,,50.876,33.481,,,,,,,,,,,,,,,9.336,,,,,,,,,,,,,,,,,,,,,,,,,,129.376,,,, +16,2IE2C,23,GLY,,42.256,,,,,,,,,,,,,,,,9.015,,,,,,,,,,,,,,,,,,,,,,,,,,102.652,,,, +17,2IE2C,24,HIS,,51.424,28.603,,,,,,,,,,,,,,,8.281,,,,,,,,,,,,,,,,,,,,,,,,,,123.807,,,, +18,2IE2C,25,PRO,,58.87,29.773,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +19,2IE2C,26,PHE,,53.943,39.053,,,,,,,,,,,,,,,8.404,,,,,,,,,,,,,,,,,,,,,,,,,,114.648,,,, +20,2IE2C,27,ALA,,49.371,19.508,,,,,,,,,,,,,,,8.649,,,,,,,,,,,,,,,,,,,,,,,,,,120.247,,,, +21,2IE2C,28,ILE,,57.618,42.051,,,,,,,,,,,,,,,9.298,,,,,,,,,,,,,,,,,,,,,,,,,,123.63,,,, +22,2IE2C,29,GLU,,51.569,30.918,,,,,,,,,,,,,,,8.756,,,,,,,,,,,,,,,,,,,,,,,,,,124.621,,,, +23,2IE2C,30,GLY,,42.633,,,,,,,,,,,,,,,,8.296,,,,,,,,,,,,,,,,,,,,,,,,,,106.425,,,, +24,2IE2C,31,VAL,,57.195,32.968,,,,,,,,,,,,,,,8.267,,,,,,,,,,,,,,,,,,,,,,,,,,117.399,,,, +25,2IE2C,32,GLY,,42.988,,,,,,,,,,,,,,,,8.969,,,,,,,,,,,,,,,,,,,,,,,,,,111.09,,,, +26,2IE2C,33,LEU,,52.064,42.627,,,,,,,,,,,,,,,8.863,,,,,,,,,,,,,,,,,,,,,,,,,,122.731,,,, +27,2IE2C,34,GLY,,42.776,,,,,,,,,,,,,,,,9.233,,,,,,,,,,,,,,,,,,,,,,,,,,108.408,,,, +28,2IE2C,35,LYS,,49.887,31.971,,,,,,,,,,,,,,,9.03,,,,,,,,,,,,,,,,,,,,,,,,,,121.161,,,, +29,2IE2C,36,PRO,,63.175,30.494,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +30,2IE2C,37,PHE,,56.371,34.566,,,,,,,,,,,,,,,8.458,,,,,,,,,,,,,,,,,,,,,,,,,,109.964,,,, +31,2IE2C,38,GLU,,53.111,28.195,,,,,,,,,,,,,,,7.139,,,,,,,,,,,,,,,,,,,,,,,,,,114.497,,,, +32,2IE2C,39,GLY,,43.169,,,,,,,,,,,,,,,,7.822,,,,,,,,,,,,,,,,,,,,,,,,,,105.722,,,, +33,2IE2C,40,LYS,,52.09,34.588,,,,,,,,,,,,,,,7.09,,,,,,,,,,,,,,,,,,,,,,,,,,114.897,,,, +34,2IE2C,41,GLN,,52.334,28.295,,,,,,,,,,,,,,,8.233,,,,,,,,,,,,,,,,,,,,,,,,,,115.735,,,, +35,2IE2C,42,SER,,54.148,62.964,,,,,,,,,,,,,,,8.563,,,,,,,,,,,,,,,,,,,,,,,,,,114.368,,,, +36,2IE2C,43,MET,,52.019,33.029,,,,,,,,,,,,,,,8.747,,,,,,,,,,,,,,,,,,,,,,,,,,115.601,,,, +37,2IE2C,44,ASP,,51.614,40.949,,,,,,,,,,,,,,,8.853,,,,,,,,,,,,,,,,,,,,,,,,,,120.76,,,, +38,2IE2C,45,LEU,,51.338,41.629,,,,,,,,,,,,,,,9.451,,,,,,,,,,,,,,,,,,,,,,,,,,125.402,,,, +39,2IE2C,46,LYS,,51.494,33.529,,,,,,,,,,,,,,,9.326,,,,,,,,,,,,,,,,,,,,,,,,,,124.634,,,, +40,2IE2C,47,VAL,,61.398,29.231,,,,,,,,,,,,,,,8.607,,,,,,,,,,,,,,,,,,,,,,,,,,126.243,,,, +41,2IE2C,48,LYS,,52.506,30.821,,,,,,,,,,,,,,,9.031,,,,,,,,,,,,,,,,,,,,,,,,,,129.544,,,, +42,2IE2C,49,GLU,,52.48,30.64,,,,,,,,,,,,,,,8.057,,,,,,,,,,,,,,,,,,,,,,,,,,117.354,,,, +43,2IE2C,50,GLY,,43.106,,,,,,,,,,,,,,,,8.861,,,,,,,,,,,,,,,,,,,,,,,,,,108.749,,,, +44,2IE2C,51,GLY,,40.649,,,,,,,,,,,,,,,,8.543,,,,,,,,,,,,,,,,,,,,,,,,,,106.847,,,, +45,2IE2C,54,PRO,,60.053,27.634,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +46,2IE2C,55,PHE,,50.239,39.536,,,,,,,,,,,,,,,5.672,,,,,,,,,,,,,,,,,,,,,,,,,,110.929,,,, +47,2IE2C,56,ALA,,49.782,17.929,,,,,,,,,,,,,,,7.943,,,,,,,,,,,,,,,,,,,,,,,,,,120.591,,,, +48,2IE2C,57,TYR,,58.304,36.404,,,,,,,,,,,,,,,7.756,,,,,,,,,,,,,,,,,,,,,,,,,,128.429,,,, +49,2IE2C,58,ASP,,55.063,39.133,,,,,,,,,,,,,,,7.696,,,,,,,,,,,,,,,,,,,,,,,,,,111.167,,,, +50,2IE2C,59,ILE,,62.466,34.53,,,,,,,,,,,,,,,7.253,,,,,,,,,,,,,,,,,,,,,,,,,,110.064,,,, +51,2IE2C,60,LEU,,52.587,40.905,,,,,,,,,,,,,,,8.593,,,,,,,,,,,,,,,,,,,,,,,,,,120.85,,,, +52,2IE2C,61,THR,,64.434,64.265,,,,,,,,,,,,,,,7.269,,,,,,,,,,,,,,,,,,,,,,,,,,107.737,,,, +53,2IE2C,62,THR,,60.125,65.067,,,,,,,,,,,,,,,7.758,,,,,,,,,,,,,,,,,,,,,,,,,,109.692,,,, +54,2IE2C,63,VAL,,61.087,26.851,,,,,,,,,,,,,,,7.355,,,,,,,,,,,,,,,,,,,,,,,,,,123.63,,,, +55,2IE2C,64,PHE,,56.832,36.527,,,,,,,,,,,,,,,6.142,,,,,,,,,,,,,,,,,,,,,,,,,,114.668,,,, +56,2IE2C,65,GYC,,49.362,24.75,,,,,,,,,,,,,,,7.436,,,,,,,,,,,,,,,,,,,,,,,,,,115.672,,,, +57,2IE2C,66,ASN,,50.009,35.562,,,,,,,,,,,,,,,9.184,,,,,,,,,,,,,,,,,,,,,,,,,,115.135,,,, +58,2IE2C,67,ARG,,49.976,23.549,,,,,,,,,,,,,,,7.041,,,,,,,,,,,,,,,,,,,,,,,,,,132.741,,,, +59,2IE2C,68,VAL,,61.048,29.336,,,,,,,,,,,,,,,6.575,,,,,,,,,,,,,,,,,,,,,,,,,,116.066,,,, +60,2IE2C,69,PHE,,53.738,33.911,,,,,,,,,,,,,,,6.801,,,,,,,,,,,,,,,,,,,,,,,,,,115.94,,,, +61,2IE2C,70,ALA,,49.065,17.238,,,,,,,,,,,,,,,7.824,,,,,,,,,,,,,,,,,,,,,,,,,,125.171,,,, +62,2IE2C,71,LYS,,53.599,30.123,,,,,,,,,,,,,,,8.134,,,,,,,,,,,,,,,,,,,,,,,,,,123.0,,,, +63,2IE2C,72,TYR,,53.396,38.078,,,,,,,,,,,,,,,9.245,,,,,,,,,,,,,,,,,,,,,,,,,,134.111,,,, +64,2IE2C,73,PRO,,59.24,29.833,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +65,2IE2C,74,GLU,,55.821,26.678,,,,,,,,,,,,,,,8.786,,,,,,,,,,,,,,,,,,,,,,,,,,117.427,,,, +66,2IE2C,75,ASN,,50.065,34.44,,,,,,,,,,,,,,,7.966,,,,,,,,,,,,,,,,,,,,,,,,,,111.865,,,, +67,2IE2C,76,ILE,,58.02,38.541,,,,,,,,,,,,,,,7.268,,,,,,,,,,,,,,,,,,,,,,,,,,120.625,,,, +68,2IE2C,77,VAL,,61.387,29.038,,,,,,,,,,,,,,,8.04,,,,,,,,,,,,,,,,,,,,,,,,,,127.843,,,, +69,2IE2C,78,ASP,,48.298,37.312,,,,,,,,,,,,,,,8.146,,,,,,,,,,,,,,,,,,,,,,,,,,127.501,,,, +70,2IE2C,79,TYR,,57.288,38.473,,,,,,,,,,,,,,,8.732,,,,,,,,,,,,,,,,,,,,,,,,,,126.347,,,, +71,2IE2C,80,PHE,,56.961,35.012,,,,,,,,,,,,,,,6.649,,,,,,,,,,,,,,,,,,,,,,,,,,110.885,,,, +72,2IE2C,81,LYS,,58.45,28.214,,,,,,,,,,,,,,,8.168,,,,,,,,,,,,,,,,,,,,,,,,,,119.951,,,, +73,2IE2C,82,GLN,,55.207,28.784,,,,,,,,,,,,,,,6.822,,,,,,,,,,,,,,,,,,,,,,,,,,112.967,,,, +74,2IE2C,83,SER,,58.762,60.337,,,,,,,,,,,,,,,6.964,,,,,,,,,,,,,,,,,,,,,,,,,,111.865,,,, +75,2IE2C,84,PHE,,56.814,36.023,,,,,,,,,,,,,,,6.825,,,,,,,,,,,,,,,,,,,,,,,,,,120.137,,,, +76,2IE2C,85,PRO,,61.393,32.86,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +77,2IE2C,86,GLU,,59.839,25.255,,,,,,,,,,,,,,,10.484,,,,,,,,,,,,,,,,,,,,,,,,,,126.347,,,, +78,2IE2C,87,GLY,,41.175,,,,,,,,,,,,,,,,8.191,,,,,,,,,,,,,,,,,,,,,,,,,,103.227,,,, +79,2IE2C,88,TYR,,52.56,37.139,,,,,,,,,,,,,,,7.721,,,,,,,,,,,,,,,,,,,,,,,,,,112.078,,,, +80,2IE2C,89,SER,,53.114,64.706,,,,,,,,,,,,,,,8.757,,,,,,,,,,,,,,,,,,,,,,,,,,113.475,,,, +81,2IE2C,90,TRP,,51.984,31.774,,,,,,,,,,,,,,,8.79,,,,,,,,,,,,,,,,,,,,,,,,,,114.569,,,, +82,2IE2C,91,GLU,,52.061,30.363,,,,,,,,,,,,,,,8.62,,,,,,,,,,,,,,,,,,,,,,,,,,119.604,,,, +83,2IE2C,92,ARG,,51.369,36.148,,,,,,,,,,,,,,,9.458,,,,,,,,,,,,,,,,,,,,,,,,,,125.437,,,, +84,2IE2C,93,SER,,53.848,62.659,,,,,,,,,,,,,,,8.67,,,,,,,,,,,,,,,,,,,,,,,,,,120.91,,,, +85,2IE2C,94,MET,,52.418,32.606,,,,,,,,,,,,,,,8.706,,,,,,,,,,,,,,,,,,,,,,,,,,124.279,,,, +86,2IE2C,96,TYR,,56.808,37.558,,,,,,,,,,,,,,,9.086,,,,,,,,,,,,,,,,,,,,,,,,,,126.37,,,, +87,2IE2C,97,GLU,,56.263,27.451,,,,,,,,,,,,,,,8.089,,,,,,,,,,,,,,,,,,,,,,,,,,117.608,,,, +88,2IE2C,98,ASP,,49.475,37.85,,,,,,,,,,,,,,,7.997,,,,,,,,,,,,,,,,,,,,,,,,,,117.467,,,, +89,2IE2C,99,GLY,,42.201,,,,,,,,,,,,,,,,7.869,,,,,,,,,,,,,,,,,,,,,,,,,,107.019,,,, +90,2IE2C,100,GLY,,42.725,,,,,,,,,,,,,,,,6.909,,,,,,,,,,,,,,,,,,,,,,,,,,104.19,,,, +91,2IE2C,101,ILE,,57.401,38.962,,,,,,,,,,,,,,,8.436,,,,,,,,,,,,,,,,,,,,,,,,,,124.927,,,, +92,2IE2C,102,CYS,,52.047,28.29,,,,,,,,,,,,,,,9.093,,,,,,,,,,,,,,,,,,,,,,,,,,121.562,,,, +93,2IE2C,103,ASN,,49.445,39.678,,,,,,,,,,,,,,,8.9,,,,,,,,,,,,,,,,,,,,,,,,,,122.184,,,, +94,2IE2C,104,ALA,,47.43,22.439,,,,,,,,,,,,,,,8.757,,,,,,,,,,,,,,,,,,,,,,,,,,123.374,,,, +95,2IE2C,105,THR,,56.67,68.948,,,,,,,,,,,,,,,8.54,,,,,,,,,,,,,,,,,,,,,,,,,,111.604,,,, +96,2IE2C,106,ASN,,48.16,36.036,,,,,,,,,,,,,,,7.392,,,,,,,,,,,,,,,,,,,,,,,,,,116.967,,,, +97,2IE2C,107,ASP,,51.523,40.725,,,,,,,,,,,,,,,8.029,,,,,,,,,,,,,,,,,,,,,,,,,,127.815,,,, +98,2IE2C,108,ILE,,59.329,36.047,,,,,,,,,,,,,,,8.043,,,,,,,,,,,,,,,,,,,,,,,,,,126.126,,,, +99,2IE2C,109,THR,,57.086,69.602,,,,,,,,,,,,,,,9.153,,,,,,,,,,,,,,,,,,,,,,,,,,119.659,,,, +100,2IE2C,110,LEU,,51.564,43.404,,,,,,,,,,,,,,,8.961,,,,,,,,,,,,,,,,,,,,,,,,,,122.252,,,, +101,2IE2C,111,ASP,,49.914,39.34,,,,,,,,,,,,,,,8.913,,,,,,,,,,,,,,,,,,,,,,,,,,128.193,,,, +102,2IE2C,112,GLY,,44.894,,,,,,,,,,,,,,,,8.926,,,,,,,,,,,,,,,,,,,,,,,,,,116.28,,,, +103,2IE2C,113,ASP,,50.015,37.329,,,,,,,,,,,,,,,8.263,,,,,,,,,,,,,,,,,,,,,,,,,,126.942,,,, +104,2IE2C,114,CYS,,53.657,26.594,,,,,,,,,,,,,,,7.714,,,,,,,,,,,,,,,,,,,,,,,,,,120.056,,,, +105,2IE2C,115,TYR,,56.066,38.374,,,,,,,,,,,,,,,9.123,,,,,,,,,,,,,,,,,,,,,,,,,,128.292,,,, +106,2IE2C,116,ILE,,56.671,35.53,,,,,,,,,,,,,,,9.116,,,,,,,,,,,,,,,,,,,,,,,,,,123.674,,,, +107,2IE2C,117,TYR,,49.97,35.155,,,,,,,,,,,,,,,8.674,,,,,,,,,,,,,,,,,,,,,,,,,,123.969,,,, +108,2IE2C,118,GLU,,53.554,28.573,,,,,,,,,,,,,,,8.473,,,,,,,,,,,,,,,,,,,,,,,,,,126.347,,,, +109,2IE2C,120,ARG,,50.642,29.036,,,,,,,,,,,,,,,8.301,,,,,,,,,,,,,,,,,,,,,,,,,,129.618,,,, +110,2IE2C,121,PHE,,54.071,42.328,,,,,,,,,,,,,,,8.322,,,,,,,,,,,,,,,,,,,,,,,,,,126.763,,,, +111,2IE2C,122,ASP,,51.197,42.315,,,,,,,,,,,,,,,8.327,,,,,,,,,,,,,,,,,,,,,,,,,,126.379,,,, +112,2IE2C,123,GLY,,43.497,,,,,,,,,,,,,,,,9.433,,,,,,,,,,,,,,,,,,,,,,,,,,110.734,,,, +113,2IE2C,124,VAL,,57.151,33.591,,,,,,,,,,,,,,,9.31,,,,,,,,,,,,,,,,,,,,,,,,,,121.988,,,, +114,2IE2C,125,ASN,,50.919,33.822,,,,,,,,,,,,,,,8.634,,,,,,,,,,,,,,,,,,,,,,,,,,113.89,,,, +115,2IE2C,126,PHE,,55.92,35.108,,,,,,,,,,,,,,,8.56,,,,,,,,,,,,,,,,,,,,,,,,,,118.049,,,, +116,2IE2C,129,ASN,,48.853,34.718,,,,,,,,,,,,,,,8.045,,,,,,,,,,,,,,,,,,,,,,,,,,110.388,,,, +117,2IE2C,130,GLY,,42.269,,,,,,,,,,,,,,,,7.263,,,,,,,,,,,,,,,,,,,,,,,,,,105.533,,,, +118,2IE2C,131,PRO,,61.133,29.373,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +119,2IE2C,132,VAL,,62.842,28.268,,,,,,,,,,,,,,,6.599,,,,,,,,,,,,,,,,,,,,,,,,,,116.574,,,, +120,2IE2C,133,MET,,52.107,25.222,,,,,,,,,,,,,,,8.957,,,,,,,,,,,,,,,,,,,,,,,,,,119.265,,,, +121,2IE2C,134,GLN,,52.126,25.2,,,,,,,,,,,,,,,7.48,,,,,,,,,,,,,,,,,,,,,,,,,,111.777,,,, +122,2IE2C,135,LYS,,55.384,25.553,,,,,,,,,,,,,,,7.188,,,,,,,,,,,,,,,,,,,,,,,,,,115.978,,,, +123,2IE2C,136,ARG,,52.127,28.248,,,,,,,,,,,,,,,8.38,,,,,,,,,,,,,,,,,,,,,,,,,,115.382,,,, +124,2IE2C,137,THR,,58.819,65.607,,,,,,,,,,,,,,,7.861,,,,,,,,,,,,,,,,,,,,,,,,,,111.083,,,, +125,2IE2C,138,VAL,,61.706,30.249,,,,,,,,,,,,,,,8.718,,,,,,,,,,,,,,,,,,,,,,,,,,120.621,,,, +126,2IE2C,139,LYS,,53.003,30.281,,,,,,,,,,,,,,,6.924,,,,,,,,,,,,,,,,,,,,,,,,,,112.18,,,, +127,2IE2C,140,TRP,,54.255,27.407,,,,,,,,,,,,,,,8.646,,,,,,,,,,,,,,,,,,,,,,,,,,121.822,,,, +128,2IE2C,141,GLU,,51.672,25.503,,,,,,,,,,,,,,,9.047,,,,,,,,,,,,,,,,,,,,,,,,,,123.225,,,, +129,2IE2C,142,PRO,,61.529,28.833,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +130,2IE2C,143,SER,,54.446,66.132,,,,,,,,,,,,,,,8.542,,,,,,,,,,,,,,,,,,,,,,,,,,120.262,,,, +131,2IE2C,144,THR,,59.845,68.688,,,,,,,,,,,,,,,8.341,,,,,,,,,,,,,,,,,,,,,,,,,,115.94,,,, +132,2IE2C,145,GLU,,51.398,29.756,,,,,,,,,,,,,,,9.751,,,,,,,,,,,,,,,,,,,,,,,,,,130.808,,,, +133,2IE2C,146,LYS,,53.098,30.927,,,,,,,,,,,,,,,9.038,,,,,,,,,,,,,,,,,,,,,,,,,,128.898,,,, +134,2IE2C,147,LEU,,52.196,39.739,,,,,,,,,,,,,,,8.608,,,,,,,,,,,,,,,,,,,,,,,,,,126.935,,,, +135,2IE2C,148,TYR,,52.53,36.554,,,,,,,,,,,,,,,8.323,,,,,,,,,,,,,,,,,,,,,,,,,,115.689,,,, +136,2IE2C,149,VAL,,58.401,30.013,,,,,,,,,,,,,,,8.809,,,,,,,,,,,,,,,,,,,,,,,,,,120.82,,,, +137,2IE2C,150,ARG,,52.423,30.718,,,,,,,,,,,,,,,8.622,,,,,,,,,,,,,,,,,,,,,,,,,,127.434,,,, +138,2IE2C,152,GLY,,42.713,,,,,,,,,,,,,,,,8.22,,,,,,,,,,,,,,,,,,,,,,,,,,102.119,,,, +139,2IE2C,153,VAL,,57.183,31.419,,,,,,,,,,,,,,,7.664,,,,,,,,,,,,,,,,,,,,,,,,,,117.248,,,, +140,2IE2C,154,LEU,,51.253,40.487,,,,,,,,,,,,,,,7.904,,,,,,,,,,,,,,,,,,,,,,,,,,123.71,,,, +141,2IE2C,155,LYS,,50.232,31.119,,,,,,,,,,,,,,,8.982,,,,,,,,,,,,,,,,,,,,,,,,,,127.239,,,, +142,2IE2C,156,GLY,,42.782,,,,,,,,,,,,,,,,8.512,,,,,,,,,,,,,,,,,,,,,,,,,,102.669,,,, +143,2IE2C,157,ASP,,50.0,41.13,,,,,,,,,,,,,,,9.491,,,,,,,,,,,,,,,,,,,,,,,,,,130.51,,,, +144,2IE2C,158,VAL,,58.377,32.422,,,,,,,,,,,,,,,8.459,,,,,,,,,,,,,,,,,,,,,,,,,,119.463,,,, +145,2IE2C,159,ASN,,50.575,35.528,,,,,,,,,,,,,,,8.963,,,,,,,,,,,,,,,,,,,,,,,,,,128.091,,,, +146,2IE2C,160,MET,,50.123,34.109,,,,,,,,,,,,,,,8.459,,,,,,,,,,,,,,,,,,,,,,,,,,123.251,,,, +147,2IE2C,161,ALA,,49.729,18.806,,,,,,,,,,,,,,,9.457,,,,,,,,,,,,,,,,,,,,,,,,,,123.537,,,, +148,2IE2C,162,LEU,,50.567,40.308,,,,,,,,,,,,,,,9.28,,,,,,,,,,,,,,,,,,,,,,,,,,126.219,,,, +149,2IE2C,163,SER,,55.675,61.002,,,,,,,,,,,,,,,9.009,,,,,,,,,,,,,,,,,,,,,,,,,,119.555,,,, +150,2IE2C,164,LEU,,50.03,41.587,,,,,,,,,,,,,,,7.639,,,,,,,,,,,,,,,,,,,,,,,,,,122.567,,,, +151,2IE2C,165,GLU,,55.214,26.466,,,,,,,,,,,,,,,8.377,,,,,,,,,,,,,,,,,,,,,,,,,,123.928,,,, +152,2IE2C,167,GLY,,41.463,,,,,,,,,,,,,,,,7.749,,,,,,,,,,,,,,,,,,,,,,,,,,108.382,,,, +153,2IE2C,168,GLY,,41.242,,,,,,,,,,,,,,,,7.963,,,,,,,,,,,,,,,,,,,,,,,,,,107.24,,,, +154,2IE2C,169,HIS,,53.731,32.6,,,,,,,,,,,,,,,8.404,,,,,,,,,,,,,,,,,,,,,,,,,,115.243,,,, +155,2IE2C,170,TYR,,52.097,39.184,,,,,,,,,,,,,,,9.133,,,,,,,,,,,,,,,,,,,,,,,,,,126.147,,,, +156,2IE2C,171,ARG,,54.174,29.148,,,,,,,,,,,,,,,9.725,,,,,,,,,,,,,,,,,,,,,,,,,,127.929,,,, +157,2IE2C,172,CYS,,54.251,29.66,,,,,,,,,,,,,,,8.16,,,,,,,,,,,,,,,,,,,,,,,,,,118.022,,,, +158,2IE2C,173,ASP,,51.009,40.023,,,,,,,,,,,,,,,8.233,,,,,,,,,,,,,,,,,,,,,,,,,,127.752,,,, +159,2IE2C,174,PHE,,51.842,37.591,,,,,,,,,,,,,,,9.032,,,,,,,,,,,,,,,,,,,,,,,,,,126.469,,,, +160,2IE2C,175,LYS,,53.697,31.636,,,,,,,,,,,,,,,8.373,,,,,,,,,,,,,,,,,,,,,,,,,,122.148,,,, +161,2IE2C,176,THR,,58.644,67.01,,,,,,,,,,,,,,,9.372,,,,,,,,,,,,,,,,,,,,,,,,,,122.482,,,, +162,2IE2C,177,THR,,60.214,67.437,,,,,,,,,,,,,,,9.15,,,,,,,,,,,,,,,,,,,,,,,,,,123.816,,,, +163,2IE2C,178,TYR,,54.224,38.294,,,,,,,,,,,,,,,9.568,,,,,,,,,,,,,,,,,,,,,,,,,,128.247,,,, +164,2IE2C,179,LYS,,53.193,32.349,,,,,,,,,,,,,,,9.456,,,,,,,,,,,,,,,,,,,,,,,,,,120.562,,,, +165,2IE2C,180,ALA,,49.919,16.79,,,,,,,,,,,,,,,8.748,,,,,,,,,,,,,,,,,,,,,,,,,,129.618,,,, +166,2IE2C,181,LYS,,54.423,29.045,,,,,,,,,,,,,,,8.206,,,,,,,,,,,,,,,,,,,,,,,,,,119.9,,,, +167,2IE2C,182,LYS,,51.003,31.815,,,,,,,,,,,,,,,7.521,,,,,,,,,,,,,,,,,,,,,,,,,,115.702,,,, +168,2IE2C,183,VAL,,61.682,28.182,,,,,,,,,,,,,,,8.108,,,,,,,,,,,,,,,,,,,,,,,,,,120.152,,,, +169,2IE2C,184,VAL,,56.302,31.69,,,,,,,,,,,,,,,7.521,,,,,,,,,,,,,,,,,,,,,,,,,,123.622,,,, +170,2IE2C,185,GLN,,53.654,25.776,,,,,,,,,,,,,,,8.264,,,,,,,,,,,,,,,,,,,,,,,,,,123.253,,,, +171,2IE2C,186,LEU,,49.089,38.438,,,,,,,,,,,,,,,8.175,,,,,,,,,,,,,,,,,,,,,,,,,,123.483,,,, +172,2IE2C,187,PRO,,59.257,29.611,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +173,2IE2C,188,ASP,,50.177,39.427,,,,,,,,,,,,,,,7.939,,,,,,,,,,,,,,,,,,,,,,,,,,117.805,,,, +174,2IE2C,189,TYR,,55.335,35.505,,,,,,,,,,,,,,,8.529,,,,,,,,,,,,,,,,,,,,,,,,,,121.673,,,, +175,2IE2C,190,HIS,,52.735,25.705,,,,,,,,,,,,,,,8.602,,,,,,,,,,,,,,,,,,,,,,,,,,120.45,,,, +176,2IE2C,191,PHE,,52.575,39.785,,,,,,,,,,,,,,,8.343,,,,,,,,,,,,,,,,,,,,,,,,,,115.14,,,, +177,2IE2C,192,VAL,,58.786,32.351,,,,,,,,,,,,,,,9.088,,,,,,,,,,,,,,,,,,,,,,,,,,118.578,,,, +178,2IE2C,193,ASP,,50.592,38.198,,,,,,,,,,,,,,,9.008,,,,,,,,,,,,,,,,,,,,,,,,,,130.541,,,, +179,2IE2C,194,HIS,,52.184,30.491,,,,,,,,,,,,,,,8.817,,,,,,,,,,,,,,,,,,,,,,,,,,117.351,,,, +180,2IE2C,195,HIS,,52.592,29.987,,,,,,,,,,,,,,,8.339,,,,,,,,,,,,,,,,,,,,,,,,,,118.953,,,, +181,2IE2C,196,ILE,,56.083,41.259,,,,,,,,,,,,,,,9.798,,,,,,,,,,,,,,,,,,,,,,,,,,128.247,,,, +182,2IE2C,197,GLU,,53.049,32.233,,,,,,,,,,,,,,,9.324,,,,,,,,,,,,,,,,,,,,,,,,,,127.414,,,, +183,2IE2C,198,ILE,,60.255,34.648,,,,,,,,,,,,,,,9.567,,,,,,,,,,,,,,,,,,,,,,,,,,126.741,,,, +184,2IE2C,199,LYS,,54.25,29.764,,,,,,,,,,,,,,,8.71,,,,,,,,,,,,,,,,,,,,,,,,,,131.357,,,, +185,2IE2C,200,SER,,54.788,62.22,,,,,,,,,,,,,,,7.742,,,,,,,,,,,,,,,,,,,,,,,,,,110.041,,,, +186,2IE2C,201,HIS,,51.48,28.584,,,,,,,,,,,,,,,8.021,,,,,,,,,,,,,,,,,,,,,,,,,,115.608,,,, +187,2IE2C,202,ASP,,49.505,37.915,,,,,,,,,,,,,,,8.191,,,,,,,,,,,,,,,,,,,,,,,,,,119.572,,,, +188,2IE2C,204,ASP,,50.059,37.61,,,,,,,,,,,,,,,7.844,,,,,,,,,,,,,,,,,,,,,,,,,,113.624,,,, +189,2IE2C,205,TYR,,58.82,29.877,,,,,,,,,,,,,,,7.981,,,,,,,,,,,,,,,,,,,,,,,,,,115.798,,,, +190,2IE2C,206,SER,,60.016,60.283,,,,,,,,,,,,,,,8.483,,,,,,,,,,,,,,,,,,,,,,,,,,116.546,,,, +191,2IE2C,207,ASN,,50.356,38.797,,,,,,,,,,,,,,,8.812,,,,,,,,,,,,,,,,,,,,,,,,,,119.963,,,, +192,2IE2C,208,VAL,,58.87,35.014,,,,,,,,,,,,,,,8.247,,,,,,,,,,,,,,,,,,,,,,,,,,122.756,,,, +193,2IE2C,209,ASN,,50.256,39.617,,,,,,,,,,,,,,,8.601,,,,,,,,,,,,,,,,,,,,,,,,,,126.243,,,, +194,2IE2C,210,LEU,,51.553,46.018,,,,,,,,,,,,,,,9.156,,,,,,,,,,,,,,,,,,,,,,,,,,130.583,,,, +195,2IE2C,211,HIS,,52.409,33.009,,,,,,,,,,,,,,,9.055,,,,,,,,,,,,,,,,,,,,,,,,,,124.387,,,, +196,2IE2C,213,HIS,,51.563,30.337,,,,,,,,,,,,,,,8.701,,,,,,,,,,,,,,,,,,,,,,,,,,123.869,,,, +197,2IE2C,214,ALA,,48.593,19.819,,,,,,,,,,,,,,,9.201,,,,,,,,,,,,,,,,,,,,,,,,,,128.544,,,, +198,2IE2C,215,GLU,,53.167,30.606,,,,,,,,,,,,,,,7.874,,,,,,,,,,,,,,,,,,,,,,,,,,118.914,,,, +199,2IE2C,216,ALA,,47.371,17.062,,,,,,,,,,,,,,,8.728,,,,,,,,,,,,,,,,,,,,,,,,,,127.29,,,, +200,2IE2C,217,HIS,,52.275,29.084,,,,,,,,,,,,,,,9.063,,,,,,,,,,,,,,,,,,,,,,,,,,113.903,,,, +201,2IE2C,218,SER,,55.608,61.533,,,,,,,,,,,,,,,8.945,,,,,,,,,,,,,,,,,,,,,,,,,,115.443,,,, +202,2IE2C,219,GLU,,53.618,28.138,,,,,,,,,,,,,,,9.061,,,,,,,,,,,,,,,,,,,,,,,,,,122.482,,,, +203,2IE2C,220,LEU,,50.412,38.688,,,,,,,,,,,,,,,8.33,,,,,,,,,,,,,,,,,,,,,,,,,,125.345,,,, +204,2IE2C,222,ARG,,54.646,31.001,,,,,,,,,,,,,,,7.873,,,,,,,,,,,,,,,,,,,,,,,,,,126.5,,,, diff --git a/train_model/test_targets/2IGD_.csv b/train_model/test_targets/2IGD_.csv index d526a89..bf59804 100644 --- a/train_model/test_targets/2IGD_.csv +++ b/train_model/test_targets/2IGD_.csv @@ -1,62 +1,57 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2IGD,MET,1,,,170.72,55.22,33.8,39.34 -2IGD,THR,2,,,,,, -2IGD,PRO,3,,,,,, -2IGD,ALA,4,,,,,, -2IGD,VAL,5,,,,,, -2IGD,THR,6,,,,,, -2IGD,THR,7,,,,,, -2IGD,TYR,8,,,,,, -2IGD,LYS,9,,,172.84,55.19,36.03,124.27 -2IGD,LEU,10,,,174.21,52.99,42.75,127.17 -2IGD,VAL,11,,,174.54,61.75,32.6,127.91 -2IGD,ILE,12,,,174.32,60.1,40.65,126.3 -2IGD,ASN,13,,,175.61,50.59,38.57,127.74 -2IGD,GLY,14,,,173.14,44.04,,110.86 -2IGD,LYS,15,,,178.93,58.97,32.35,119.81 -2IGD,THR,16,,,172.63,61.92,69.38,106.68 -2IGD,LEU,17,,,173.97,54.39,42.53,128.65 -2IGD,LYS,18,,,175.61,53.84,39.31,122.01 -2IGD,GLY,19,,,170.77,44.55,,105.6 -2IGD,GLU,20,,,173.29,53.65,35.27,121.69 -2IGD,THR,21,,,172.31,60.43,69.91,113.47 -2IGD,THR,22,,,172.1,59.03,71.88,113.94 -2IGD,THR,23,,,171.29,61.47,70.24,115.36 -2IGD,LYS,24,,,175.76,55.48,33.75,126.28 -2IGD,ALA,25,,,177.18,51.07,23.4,124.86 -2IGD,VAL,26,,,174.39,63.15,32.28,116.63 -2IGD,ASP,27,,,174.59,52.42,42.47,115.11 -2IGD,ALA,28,,,179.23,54.59,18.06,121.56 -2IGD,GLU,29,,,178.6,59.21,29.1,119.36 -2IGD,THR,30,,,176.54,67.04,68.01,117.49 -2IGD,ALA,31,,,176.73,54.81,17.5,124.51 -2IGD,GLU,32,,,177.68,59.48,29.11,117.52 -2IGD,LYS,33,,,178.89,59.58,32.41,117.47 -2IGD,ALA,34,,,180.92,54.78,17.93,121.82 -2IGD,PHE,35,,,178.42,57.32,37.52,118.06 -2IGD,LYS,36,,,180.02,60.24,31.96,121.88 -2IGD,GLN,37,,,176.86,59.42,28.22,121.14 -2IGD,TYR,38,,,178.36,61.52,37.35,120.7 -2IGD,ALA,39,,,178.88,55.91,18.0,121.97 -2IGD,ASN,40,,,178.29,57.5,40.17,116.65 -2IGD,ASP,41,,,175.93,56.62,39.4,118.49 -2IGD,ASN,42,,,174.22,53.35,40.23,114.12 -2IGD,GLY,43,,,173.91,47.07,,107.89 -2IGD,VAL,44,,,175.08,61.76,32.06,122.05 -2IGD,ASP,45,,,174.43,52.79,41.38,132.19 -2IGD,GLY,46,,,172.86,44.73,,108.38 -2IGD,VAL,47,,,176.35,59.59,33.53,111.89 -2IGD,TRP,48,,,178.38,58.02,34.14,122.97 -2IGD,THR,49,,,174.32,60.53,73.0,111.27 -2IGD,TYR,50,,,172.41,57.97,42.22,117.39 -2IGD,ASP,51,,,176.41,51.07,42.65,126.64 -2IGD,ASP,52,,,177.37,55.2,43.02,123.38 -2IGD,ALA,53,,,179.11,54.13,19.06,118.76 -2IGD,THR,54,,,175.88,59.92,70.11,101.89 -2IGD,LYS,55,,,175.08,55.54,27.53,120.1 -2IGD,THR,56,,,174.27,62.39,72.08,111.41 -2IGD,PHE,57,,,175.21,56.85,42.94,130.81 -2IGD,THR,58,,,172.24,60.69,71.82,113.66 -2IGD,VAL,59,,,172.47,57.95,32.53,119.99 -2IGD,THR,60,,,173.16,60.94,71.77,122.77 -2IGD,GLU,61,,,179.88,57.45,33.45,130.1 +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,2IGD_,1,MET,170.738,54.939,33.517,,,,15.949,,,,30.363,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,38.953,,,, +1,2IGD_,2,GLN,174.788,54.712,31.174,178.854,,,,,,,34.519,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,124.292,,,,113.368 +2,2IGD_,3,TYR,175.058,56.652,43.226,,133.291,133.291,,118.437,,118.437,129.713,,,,157.954,,,,,,,,,,,,,,,,,,,,,,,,,,,,,120.438,,,, +3,2IGD_,4,LYS,172.857,54.904,35.753,28.73,,,41.951,,,,25.499,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,123.878,,,, +4,2IGD_,5,LEU,174.226,52.709,42.464,,25.159,24.753,,,,,26.699,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,126.781,,,, +5,2IGD_,6,VAL,174.551,61.465,32.316,,,,,,,,,21.214,20.81,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,127.52,,,, +6,2IGD_,7,ILE,174.335,59.814,40.37,,15.436,,,,,,,28.161,18.515,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,125.912,,,, +7,2IGD_,8,ASN,175.624,50.309,38.286,,,,,,,,176.385,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,127.348,111.757,,, +8,2IGD_,9,GLY,173.159,43.762,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,110.474,,,, +9,2IGD_,10,LYS,178.948,58.688,32.069,28.547,,,43.847,,,,24.875,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,119.42,,,, +10,2IGD_,11,THR,172.644,61.636,69.096,,,,,,,,,,21.572,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,106.292,,,, +11,2IGD_,12,LEU,173.983,54.105,42.245,,24.864,23.954,,,,,27.914,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,128.267,,,, +12,2IGD_,13,LYS,175.625,53.554,39.03,30.152,,,42.565,,,,26.665,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,121.625,,,, +13,2IGD_,14,GLY,170.784,44.266,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,105.217,,,, +14,2IGD_,15,GLU,173.305,53.364,34.99,182.6,,,,,,,36.392,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,121.306,,,, +15,2IGD_,16,THR,172.322,60.144,69.625,,,,,,,,,,19.299,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,113.082,,,, +16,2IGD_,17,THR,172.111,58.747,71.602,,,,,,,,,,20.198,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,113.552,,,, +17,2IGD_,18,THR,171.31,61.191,69.962,,,,,,,,,,18.518,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,114.977,,,, +18,2IGD_,19,LYS,175.775,55.202,33.468,29.28,,,41.92,,,,25.554,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,125.889,,,, +19,2IGD_,20,ALA,177.199,50.788,23.114,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,124.468,,,, +20,2IGD_,21,VAL,174.404,62.873,32.001,,,,,,,,,23.188,21.432,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,116.242,,,, +21,2IGD_,22,ASP,174.608,52.139,42.187,,,,,,,,179.344,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,114.718,,,, +22,2IGD_,23,ALA,179.249,54.312,17.776,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,121.172,,,, +23,2IGD_,24,GLU,178.617,58.924,28.82,182.762,,,,,,,36.1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,118.969,,,, +24,2IGD_,25,THR,176.56,66.758,67.729,,,,,,,,,,21.765,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,117.104,,,, +25,2IGD_,26,ALA,176.746,54.53,17.221,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,124.12,,,, +26,2IGD_,27,GLU,177.691,59.201,28.831,181.127,,,,,,,35.626,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,117.137,,,, +27,2IGD_,28,LYS,178.909,59.298,32.131,28.98,,,41.943,,,,25.334,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,117.079,,,, +28,2IGD_,29,ALA,180.939,54.5,17.651,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,121.433,,,, +29,2IGD_,30,PHE,178.44,57.041,37.241,,130.361,130.361,,130.201,,130.201,137.652,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,117.677,,,, +30,2IGD_,31,LYS,180.032,59.956,31.675,29.088,,,40.765,,,,26.528,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,121.489,,,, +31,2IGD_,32,GLN,176.876,59.14,27.942,179.97,,,,,,,33.621,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,120.756,,,,112.2 +32,2IGD_,33,TYR,178.376,61.234,37.064,,132.729,132.729,,118.661,,118.661,130.064,,,,158.356,,,,,,,,,,,,,,,,,,,,,,,,,,,,,120.314,,,, +33,2IGD_,34,ALA,178.9,55.625,17.717,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,121.579,,,, +34,2IGD_,35,ASN,178.31,57.221,39.891,,,,,,,,176.485,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,116.263,119.1,,, +35,2IGD_,36,ASP,175.943,56.34,39.12,,,,,,,,177.325,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,118.1,,,, +36,2IGD_,37,ASN,174.24,53.066,39.953,,,,,,,,177.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,113.732,116.575,,, +37,2IGD_,38,GLY,173.925,46.785,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,107.5,,,, +38,2IGD_,39,VAL,175.098,61.476,31.782,,,,,,,,,21.963,21.132,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,121.661,,,, +39,2IGD_,40,ASP,174.45,52.511,41.099,,,,,,,,180.322,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,131.802,,,, +40,2IGD_,41,GLY,172.877,44.451,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,107.991,,,, +41,2IGD_,42,VAL,176.369,59.31,33.247,,,,,,,,,22.361,18.843,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,111.505,,,, +42,2IGD_,43,TRP,178.4,57.736,33.855,,126.09,129.905,,,119.237,138.478,111.983,,,122.845,,114.457,120.536,,,,,,,,,,,,,,,,,,,,,,,,,,,122.581,,,130.861, +43,2IGD_,44,THR,174.34,60.251,72.72,,,,,,,,,,20.771,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,110.883,,,, +44,2IGD_,45,TYR,172.422,57.691,41.935,,132.169,132.169,,117.285,,117.285,128.443,,,,157.317,,,,,,,,,,,,,,,,,,,,,,,,,,,,,117.001,,,, +45,2IGD_,46,ASP,176.422,50.787,42.364,,,,,,,,179.6,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,126.251,,,, +46,2IGD_,47,ASP,177.382,54.919,42.736,,,,,,,,179.044,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,122.994,,,, +47,2IGD_,48,ALA,179.128,53.844,18.775,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,118.377,,,, +48,2IGD_,49,THR,175.899,59.642,69.833,,,,,,,,,,21.242,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,101.505,,,, +49,2IGD_,50,LYS,175.094,55.261,27.247,27.48,,,43.391,,,,24.71,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,119.714,,,, +50,2IGD_,51,THR,174.283,62.106,71.8,,,,,,,,,,20.994,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,111.027,,,, +51,2IGD_,52,PHE,175.227,56.568,42.66,,131.915,131.915,,130.436,,130.436,139.768,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,130.427,,,, +52,2IGD_,53,THR,172.251,60.406,71.541,,,,,,,,,,19.872,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,113.275,,,, +53,2IGD_,54,VAL,172.482,57.669,32.245,,,,,,,,,21.499,19.746,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,119.607,,,, +54,2IGD_,55,THR,173.172,60.656,71.484,,,,,,,,,,22.021,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,122.38,,,, +55,2IGD_,56,GLU,179.898,57.173,33.164,182.746,,,,,,,38.434,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,129.716,,,, diff --git a/train_model/test_targets/2ILNI.csv b/train_model/test_targets/2ILNI.csv index c79335f..b4c6b78 100644 --- a/train_model/test_targets/2ILNI.csv +++ b/train_model/test_targets/2ILNI.csv @@ -1,54 +1,62 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2ILNI,CYS,8,7.23,5.12,,,, -2ILNI,CYS,9,9.2,4.67,,,, -2ILNI,ASP,10,11.53,4.93,,,, -2ILNI,PHE,11,9.31,4.67,,,, -2ILNI,CYS,12,8.56,6.01,,,, -2ILNI,PRO,13,,4.37,,,, -2ILNI,CYS,14,8.27,5.72,,,, -2ILNI,THR,15,8.78,4.42,,,, -2ILNI,ARG,16,8.61,4.51,,,, -2ILNI,SER,17,7.3,4.39,,,, -2ILNI,ILE,18,8.26,4.28,,,, -2ILNI,PRO,19,,5.11,,,, -2ILNI,PRO,20,,4.17,,,, -2ILNI,GLN,21,7.5,4.59,,,, -2ILNI,CYS,22,9.55,5.55,,,, -2ILNI,GLN,23,7.74,4.77,,,, -2ILNI,CYS,24,9.29,5.44,,,, -2ILNI,THR,25,9.18,4.34,,,, -2ILNI,ASP,26,7.66,4.42,,,, -2ILNI,VAL,27,8.61,4.82,,,, -2ILNI,ARG,28,8.5,4.95,,,, -2ILNI,GLU,29,9.09,4.42,,,, -2ILNI,LYS,30,7.28,4.57,,,, -2ILNI,CYS,31,8.69,4.64,,,, -2ILNI,HIS,32,8.29,4.57,,,, -2ILNI,SER,33,8.49,4.12,,,, -2ILNI,ALA,34,9.0,4.68,,,, -2ILNI,CYS,35,7.29,4.37,,,, -2ILNI,LYS,36,11.54,4.4,,,, -2ILNI,SER,37,9.39,4.62,,,, -2ILNI,CYS,38,8.69,5.33,,,, -2ILNI,LEU,39,8.91,4.92,,,, -2ILNI,CYS,40,8.97,5.87,,,, -2ILNI,THR,41,8.7,4.41,,,, -2ILNI,ARG,42,8.6,4.45,,,, -2ILNI,SER,43,7.29,4.38,,,, -2ILNI,PHE,44,8.47,4.69,,,, -2ILNI,PRO,45,,4.38,,,, -2ILNI,PRO,46,,4.16,,,, -2ILNI,GLN,47,7.47,4.37,,,, -2ILNI,CYS,48,9.59,5.53,,,, -2ILNI,ARG,49,8.59,4.7,,,, -2ILNI,CYS,50,9.86,5.24,,,, -2ILNI,TYR,51,9.7,4.5,,,, -2ILNI,ASP,52,7.5,4.42,,,, -2ILNI,ILE,53,8.6,5.01,,,, -2ILNI,THR,54,8.98,4.78,,,, -2ILNI,ASP,55,8.39,4.97,,,, -2ILNI,PHE,56,6.84,4.7,,,, -2ILNI,CYS,57,8.65,4.73,,,, -2ILNI,TYR,58,8.74,4.44,,,, -2ILNI,PRO,59,,4.56,,,, -2ILNI,SER,60,8.29,4.68,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,2ILNI,1,THR,,,,,,,,,,,,,,,,,,,4.15,3.88,,,,,,,,,,,,,,,,,,1.32,,,,,,,,,, +1,2ILNI,3,SER,,,,,,,,,,,,,,,,,,8.58,4.56,,3.92,3.88,,,,,,,,,,,,,,,,,,,,,,,,,, +2,2ILNI,4,THR,,,,,,,,,,,,,,,,,,8.38,4.46,4.32,,,,,,,,,,,,,,,,,,1.24,,,,,,,,,, +3,2ILNI,5,THR,,,,,,,,,,,,,,,,,,8.23,4.5,4.3,,,,,,,,,,,,,,,,,,1.21,,,,,,,,,, +4,2ILNI,6,THR,,,,,,,,,,,,,,,,,,8.07,4.29,4.25,,,,,,,,,,,,,,,,,,1.21,,,,,,,,,, +5,2ILNI,7,ALA,,,,,,,,,,,,,,,,,,8.04,4.01,0.5,,,,,,,,,,,,,,,,,,,,,,,,,,,, +6,2ILNI,8,CYS,,,,,,,,,,,,,,,,,,7.23,5.12,,2.98,2.93,,,,,,,,,,,,,,,,,,,,,,,,,, +7,2ILNI,9,CYS,,,,,,,,,,,,,,,,,,9.2,4.67,,3.09,2.85,,,,,,,,,,,,,,,,,,,,,,,,,, +8,2ILNI,10,ASP,,,,,,,,,,,,,,,,,,11.53,4.93,,2.6,2.21,,,,,,,,,,,,,,,,,,,,,,,,,, +9,2ILNI,11,PHE,,,,,,,,,,,,,,,,,,9.31,4.67,,3.07,3.0,7.37,7.37,,,,,7.35,7.35,,,,,,,,,,,,,,,,,, +10,2ILNI,12,CYS,,,,,,,,,,,,,,,,,,8.56,6.01,,3.44,3.11,,,,,,,,,,,,,,,,,,,,,,,,,, +11,2ILNI,13,PRO,,,,,,,,,,,,,,,,,,,4.37,,2.16,2.16,,3.22,,,3.22,,,,,,,,,,,1.93,1.93,,,,,,,,, +12,2ILNI,14,CYS,,,,,,,,,,,,,,,,,,8.27,5.72,,2.97,2.86,,,,,,,,,,,,,,,,,,,,,,,,,, +13,2ILNI,15,THR,,,,,,,,,,,,,,,,,,8.78,4.42,4.56,,,,,,,,,,,,,,,,,,1.4,,,,,,,,,, +14,2ILNI,16,ARG,,,,,,,,,,,,,,,,,,8.61,4.51,,2.09,2.07,,3.23,,,3.23,,,,,,,,,,,1.73,1.66,,,,,,,,, +15,2ILNI,17,SER,,,,,,,,,,,,,,,,,,7.3,4.39,,3.89,3.76,,,,,,,,,,,,,,,,,,,,,,,,,, +16,2ILNI,18,ILE,,,,,,,,,,,,,,,,,,8.26,4.28,1.79,,,0.86,,,,,,,,,,,,,1.46,1.19,1.06,,,,,,,,,, +17,2ILNI,19,PRO,,,,,,,,,,,,,,,,,,,5.11,,2.6,2.08,,3.59,,,3.59,,,,,,,,,,,2.0,1.92,,,,,,,,, +18,2ILNI,20,PRO,,,,,,,,,,,,,,,,,,,4.17,,2.37,2.09,,3.81,,,3.79,,,,,,,,,,,1.88,1.88,,,,,,,,, +19,2ILNI,21,GLN,,,,,,,,,,,,,,,,,,7.5,4.59,,2.26,2.16,,,,,,,,,,7.52,6.83,,,,,1.8,1.8,,,,,,,,, +20,2ILNI,22,CYS,,,,,,,,,,,,,,,,,,9.55,5.55,,2.6,2.44,,,,,,,,,,,,,,,,,,,,,,,,,, +21,2ILNI,23,GLN,,,,,,,,,,,,,,,,,,7.74,4.77,,2.34,2.13,,,,,,,,,,7.24,6.84,,,,,2.0,1.79,,,,,,,,, +22,2ILNI,24,CYS,,,,,,,,,,,,,,,,,,9.29,5.44,,3.24,3.19,,,,,,,,,,,,,,,,,,,,,,,,,, +23,2ILNI,25,THR,,,,,,,,,,,,,,,,,,9.18,4.34,4.49,,,,,,,,,,,,,,,,,,1.05,,,,,,,,,, +24,2ILNI,26,ASP,,,,,,,,,,,,,,,,,,7.66,4.42,,2.77,2.63,,,,,,,,,,,,,,,,,,,,,,,,,, +25,2ILNI,27,VAL,,,,,,,,,,,,,,,,,,8.61,4.82,1.96,,,,,,,,,,,,,,,0.99,,,0.86,,,,,,,,,, +26,2ILNI,28,ARG,,,,,,,,,,,,,,,,,,8.5,4.95,,2.17,2.0,,3.37,,,3.32,,,,,,,,,,,1.71,1.62,,,,,,,,, +27,2ILNI,29,GLU,,,,,,,,,,,,,,,,,,9.09,4.42,,2.1,2.0,,,,,,,,,,,,,,,,2.37,2.29,,,,,,,,, +28,2ILNI,30,LYS,,,,,,,,,,,,,,,,,,7.28,4.57,,1.9,1.75,,1.66,,,1.66,,,2.98,2.98,,,,,,,1.3,1.17,,,,,,,,, +29,2ILNI,31,CYS,,,,,,,,,,,,,,,,,,8.69,4.64,,3.34,2.84,,,,,,,,,,,,,,,,,,,,,,,,,, +30,2ILNI,32,HIS,,,,,,,,,,,,,,,,,,8.29,4.57,,3.43,3.31,,7.19,,,,,7.45,,,,,,,,,,,,,,,,,,, +31,2ILNI,33,SER,,,,,,,,,,,,,,,,,,8.49,4.12,,4.01,3.91,,,,,,,,,,,,,,,,,,,,,,,,,, +32,2ILNI,34,ALA,,,,,,,,,,,,,,,,,,9.0,4.68,1.45,,,,,,,,,,,,,,,,,,,,,,,,,,,, +33,2ILNI,35,CYS,,,,,,,,,,,,,,,,,,7.29,4.37,,3.04,3.04,,,,,,,,,,,,,,,,,,,,,,,,,, +34,2ILNI,36,LYS,,,,,,,,,,,,,,,,,,11.54,4.4,,2.07,1.92,,1.74,,,1.74,,,3.07,3.07,,,,,,,1.63,1.5,,,,,,,,, +35,2ILNI,37,SER,,,,,,,,,,,,,,,,,,9.39,4.62,,3.91,3.71,,,,,,,,,,,,,,,,,,,,,,,,,, +36,2ILNI,38,CYS,,,,,,,,,,,,,,,,,,8.69,5.33,,3.13,2.68,,,,,,,,,,,,,,,,,,,,,,,,,, +37,2ILNI,39,LEU,,,,,,,,,,,,,,,,,,8.91,4.92,,1.78,1.73,0.79,0.66,,,,,,,,,,1.53,,,,,,,,,,,,,, +38,2ILNI,40,CYS,,,,,,,,,,,,,,,,,,8.97,5.87,,3.08,2.9,,,,,,,,,,,,,,,,,,,,,,,,,, +39,2ILNI,41,THR,,,,,,,,,,,,,,,,,,8.7,4.41,4.52,,,,,,,,,,,,,,,,,,1.4,,,,,,,,,, +40,2ILNI,42,ARG,,,,,,,,,,,,,,,,,,8.6,4.45,,2.08,2.04,,3.23,,,3.23,,,,,,,,,,,1.71,1.63,,,,,,,,, +41,2ILNI,43,SER,,,,,,,,,,,,,,,,,,7.29,4.38,,3.88,3.75,,,,,,,,,,,,,,,,,,,,,,,,,, +42,2ILNI,44,PHE,,,,,,,,,,,,,,,,,,8.47,4.69,,3.04,2.94,7.29,7.29,,,,,7.39,7.39,,,,,,,,,,,,,,,,,, +43,2ILNI,45,PRO,,,,,,,,,,,,,,,,,,,4.38,,2.18,1.82,,3.49,,,3.41,,,,,,,,,,,1.75,1.75,,,,,,,,, +44,2ILNI,46,PRO,,,,,,,,,,,,,,,,,,,4.16,,2.36,2.27,,3.71,,,3.59,,,,,,,,,,,2.12,2.01,,,,,,,,, +45,2ILNI,47,GLN,,,,,,,,,,,,,,,,,,7.47,4.37,,2.19,2.1,,,,,,,,,,6.81,7.45,,,,,1.72,1.72,,,,,,,,, +46,2ILNI,48,CYS,,,,,,,,,,,,,,,,,,9.59,5.53,,2.94,2.52,,,,,,,,,,,,,,,,,,,,,,,,,, +47,2ILNI,49,ARG,,,,,,,,,,,,,,,,,,8.59,4.7,,1.72,1.39,,2.85,,,2.63,,,,,,,,,,,1.14,1.14,,,,,,,,, +48,2ILNI,50,CYS,,,,,,,,,,,,,,,,,,9.86,5.24,,3.19,2.84,,,,,,,,,,,,,,,,,,,,,,,,,, +49,2ILNI,51,TYR,,,,,,,,,,,,,,,,,,9.7,4.5,,3.43,2.71,7.25,7.25,,,,,6.82,6.82,,,,,,,,,,,,,,,,,, +50,2ILNI,52,ASP,,,,,,,,,,,,,,,,,,7.5,4.42,,2.73,2.73,,,,,,,,,,,,,,,,,,,,,,,,,, +51,2ILNI,53,ILE,,,,,,,,,,,,,,,,,,8.6,5.01,1.86,,,0.83,,,,,,,,,,,,,1.63,1.27,0.95,,,,,,,,,, +52,2ILNI,54,THR,,,,,,,,,,,,,,,,,,8.98,4.78,3.79,,,,,,,,,,,,,,,,,,0.97,,,,,,,,,, +53,2ILNI,55,ASP,,,,,,,,,,,,,,,,,,8.39,4.97,,3.04,2.62,,,,,,,,,,,,,,,,,,,,,,,,,, +54,2ILNI,56,PHE,,,,,,,,,,,,,,,,,,6.84,4.7,,3.0,2.87,6.97,6.97,,,,,6.68,6.68,,,,,,,,,,,7.07,,,,,,, +55,2ILNI,57,CYS,,,,,,,,,,,,,,,,,,8.65,4.73,,3.08,2.72,,,,,,,,,,,,,,,,,,,,,,,,,, +56,2ILNI,58,TYR,,,,,,,,,,,,,,,,,,8.74,4.44,,3.01,2.16,6.99,6.99,,,,,6.73,6.73,,,,,,,,,,,,,,,,,, +57,2ILNI,59,PRO,,,,,,,,,,,,,,,,,,,4.56,,2.42,2.1,,3.94,,,3.94,,,,,,,,,,,2.0,2.0,,,,,,,,, +58,2ILNI,60,SER,,,,,,,,,,,,,,,,,,8.29,4.68,,4.06,4.03,,,,,,,,,,,,,,,,,,,,,,,,,, +59,2ILNI,61,CYS,,,,,,,,,,,,,,,,,,8.19,4.56,,3.28,3.21,,,,,,,,,,,,,,,,,,,,,,,,,, +60,2ILNI,62,SER,,,,,,,,,,,,,,,,,,8.47,4.28,,3.85,3.8,,,,,,,,,,,,,,,,,,,,,,,,,, diff --git a/train_model/test_targets/2IM8A.csv b/train_model/test_targets/2IM8A.csv index fe8b81f..911aee5 100644 --- a/train_model/test_targets/2IM8A.csv +++ b/train_model/test_targets/2IM8A.csv @@ -1,121 +1,113 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2IM8A,LEU,2,,,,,, -2IM8A,SER,3,,,,,, -2IM8A,GLN,4,,,,,, -2IM8A,THR,5,,,,,, -2IM8A,LEU,6,,4.23,,57.97,40.87, -2IM8A,LEU,7,8.97,3.97,,58.47,40.97,124.2 -2IM8A,GLU,8,7.91,4.04,,59.47,29.17,118.9 -2IM8A,THR,10,8.47,3.55,,67.17,68.47,116.5 -2IM8A,GLU,11,8.5,3.91,,59.37,29.17,119.3 -2IM8A,GLN,12,8.14,4.1,,58.97,27.77,120.3 -2IM8A,ILE,14,8.04,3.27,,65.67,37.97,119.3 -2IM8A,GLU,15,7.7,4.11,,59.27,,118.9 -2IM8A,VAL,16,8.41,3.53,,66.57,31.87,119.4 -2IM8A,ALA,17,8.6,4.08,,54.67,17.67,123.0 -2IM8A,GLU,18,8.85,3.99,,59.47,29.67,117.8 -2IM8A,LYS,19,8.75,4.15,,58.67,31.87,119.1 -2IM8A,GLY,20,8.64,,,46.37,,110.2 -2IM8A,ALA,21,8.55,4.49,,55.07,17.27,125.2 -2IM8A,ASP,22,7.66,4.46,,,, -2IM8A,ARG,23,8.11,4.0,,,, -2IM8A,TYR,24,8.46,3.78,,,, -2IM8A,GLN,25,7.54,3.75,,,, -2IM8A,GLU,26,7.98,4.01,,,, -2IM8A,GLY,27,,,,,, -2IM8A,LYS,28,,,,,, -2IM8A,ASN,29,,,,,, -2IM8A,SER,30,,,,,, -2IM8A,ASN,31,,,,,, -2IM8A,HIS,32,,4.62,,56.87,63.97, -2IM8A,SER,33,,4.61,,56.87,63.97, -2IM8A,TYR,34,,4.63,,56.87,40.67, -2IM8A,ASP,35,,,,,, -2IM8A,PHE,36,,3.91,,61.97,39.17, -2IM8A,PHE,37,8.09,3.98,,61.57,38.57, -2IM8A,GLU,38,9.0,4.13,,57.67,30.57,115.9 -2IM8A,THR,39,7.39,4.28,,64.07,69.97,110.3 -2IM8A,ILE,40,7.25,2.57,,65.77,37.27,120.8 -2IM8A,LYS,41,8.4,3.65,,58.97,29.67,118.7 -2IM8A,PRO,42,,4.28,,65.27,30.17, -2IM8A,ALA,43,6.79,4.19,,54.87,17.97,119.4 -2IM8A,VAL,44,8.38,3.46,,67.17,31.47,120.4 -2IM8A,GLU,45,8.41,4.06,,59.57,29.27,118.3 -2IM8A,GLU,46,8.39,4.2,,58.87,29.27,118.7 -2IM8A,ASN,47,7.7,4.9,,57.07,38.97,117.9 -2IM8A,ASP,48,8.81,4.52,,57.77,41.67,123.9 -2IM8A,GLU,49,7.31,4.07,,59.47,29.27,117.5 -2IM8A,LEU,50,7.59,4.16,,57.97,41.77,119.4 -2IM8A,ALA,51,8.62,4.21,,54.87,18.57,118.8 -2IM8A,ALA,52,8.41,4.21,,55.07,,119.3 -2IM8A,ARG,53,8.07,4.13,,59.07,30.87,119.4 -2IM8A,TRP,54,9.27,3.83,,62.37,29.17,123.9 -2IM8A,ALA,55,8.81,3.22,,55.07,17.47,120.7 -2IM8A,GLU,56,7.46,3.88,,59.17,29.47,114.7 -2IM8A,GLY,57,7.65,,,47.07,,105.9 -2IM8A,ALA,58,8.95,3.64,,54.47,16.67,127.3 -2IM8A,LEU,59,8.37,3.92,,57.27,40.77,116.7 -2IM8A,GLU,60,7.31,4.03,,58.77,28.87,118.9 -2IM8A,LEU,61,7.7,4.0,,58.07,41.37, -2IM8A,ILE,62,7.51,4.04,,,, -2IM8A,LYS,63,7.52,4.07,,58.57,32.77, -2IM8A,VAL,64,7.63,3.95,,63.87,32.37, -2IM8A,ARG,65,7.98,4.39,,55.17,31.47,118.2 -2IM8A,ARG,66,,4.34,,54.87,29.17, -2IM8A,PRO,67,,,,,, -2IM8A,LYS,68,,4.1,,57.87,34.07, -2IM8A,TYR,69,,4.76,,57.77,39.57, -2IM8A,VAL,70,6.95,4.72,,59.97,34.47,115.3 -2IM8A,HIS,71,7.87,4.91,,54.07,33.67,120.5 -2IM8A,LYS,72,8.4,3.68,,60.57,32.77, -2IM8A,GLU,73,9.68,4.17,,59.97,28.27,117.2 -2IM8A,GLN,74,7.36,4.18,,58.27,28.27,117.6 -2IM8A,ILE,75,7.53,3.78,,64.07,36.77,120.5 -2IM8A,GLU,76,8.34,3.97,,59.17,29.67,117.4 -2IM8A,ALA,77,7.39,4.37,,53.37,18.77,118.5 -2IM8A,VAL,78,7.62,3.72,,66.67,31.47,116.7 -2IM8A,LYS,79,8.57,3.78,,61.77,31.47,119.4 -2IM8A,ASP,80,8.35,4.49,,57.27,39.97,115.4 -2IM8A,ASN,81,7.69,4.54,,55.47,38.57,118.2 -2IM8A,PHE,82,9.62,4.06,,60.87,39.47,121.3 -2IM8A,LEU,83,8.21,3.9,,56.97,40.37,117.3 -2IM8A,GLU,84,7.66,4.15,,59.47,28.67,121.4 -2IM8A,LEU,85,8.1,3.6,,59.27,41.77,121.6 -2IM8A,VAL,86,8.22,3.1,,67.17,31.47,118.3 -2IM8A,LEU,87,8.45,3.96,,59.07,42.27,120.1 -2IM8A,GLN,88,9.35,4.18,,57.27,25.37,114.8 -2IM8A,SER,89,8.68,4.08,,61.87,62.17,117.4 -2IM8A,TYR,90,7.33,4.32,,,, -2IM8A,VAL,91,7.73,4.01,,,, -2IM8A,HIS,92,8.6,4.28,,55.97,29.17, -2IM8A,HIS,93,8.35,4.78,,57.57,31.87,118.1 -2IM8A,ILE,94,7.47,4.37,,60.87,39.57,111.3 -2IM8A,HIS,95,6.99,,,,, -2IM8A,LYS,96,,4.04,,,, -2IM8A,LYS,97,,4.13,,59.37,31.97, -2IM8A,ARG,98,7.15,4.15,,57.87,28.57,118.4 -2IM8A,PHE,99,8.26,3.45,,62.67,39.17,119.0 -2IM8A,LYS,100,8.5,3.98,,59.27,31.87,121.6 -2IM8A,ASP,101,8.15,4.29,,57.27,39.87,119.7 -2IM8A,ILE,102,8.22,3.69,,64.97,37.67,118.7 -2IM8A,THR,103,7.93,3.48,,67.27,67.67,117.8 -2IM8A,GLU,104,8.47,3.92,,59.47,29.17,118.8 -2IM8A,SER,105,7.84,4.29,,60.87,62.67,114.1 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+82,2IM8A,94,ILE,,60.9,39.6,,14.1,,,,,,,27.2,17.7,,,,,7.47,4.37,1.96,,,0.88,,,,,,,,,,,,,1.53,1.28,1.04,,,,,,111.4,,,, +83,2IM8A,95,HIS,,,,,,,,,,,,,,,,,,6.99,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +84,2IM8A,96,LYS,,,,,,,,,,,,,,,,,,,4.04,,,,,1.96,,,1.96,,,2.93,2.93,,,,,,,1.49,1.49,,,,,,,,, +85,2IM8A,97,LYS,,59.4,32.0,28.8,,,42.1,,,,25.2,,,,,,,,4.13,,1.96,1.96,,1.63,,,1.63,,,2.98,2.98,,,,,,,1.49,1.49,,,,,,,,, +86,2IM8A,98,ARG,,57.9,28.6,43.1,,,,,,,27.0,,,,,,,7.15,4.15,,1.74,1.74,,3.17,,,3.17,,,,,,,,,,,1.61,1.61,,,,,118.5,,,, +87,2IM8A,99,PHE,,62.7,39.2,,130.2,,,130.0,,,,,,,128.2,,,8.26,3.45,,2.2,2.53,6.45,6.45,,,,,7.08,7.08,,,,,,,,,,,6.67,,,119.1,,,, +88,2IM8A,100,LYS,,59.3,31.9,29.0,,,42.0,,,,24.8,,,,,,,8.5,3.98,,1.97,2.02,,1.71,,,1.74,,,3.0,3.0,,,,,,,1.46,1.52,,,,,121.7,,,, +89,2IM8A,101,ASP,,57.3,39.9,,,,,,,,,,,,,,,8.15,4.29,,2.61,2.87,,,,,,,,,,,,,,,,,,,,,,119.8,,,, +90,2IM8A,102,ILE,,65.0,37.7,,13.3,,,,,,,27.4,17.6,,,,,8.22,3.69,1.55,,,0.57,,,,,,,,,,,,,1.06,1.37,0.66,,,,,,118.8,,,, +91,2IM8A,103,THR,,67.3,67.7,,,,,,,,,,21.1,,,,,7.93,3.48,4.09,,,,,,,,,,,,,,,3.26,,,1.0,,,,,,117.9,,,, +92,2IM8A,104,GLU,,59.5,29.2,,,,,,,,36.7,,,,,,,8.47,3.92,,1.98,2.08,,,,,,,,,,,,,,,,2.2,2.46,,,,,118.9,,,, +93,2IM8A,105,SER,,60.9,62.7,,,,,,,,,,,,,,,7.84,4.29,,3.96,3.96,,,,,,,,,,,,,,,,,,,,,,114.2,,,, +94,2IM8A,106,VAL,,66.3,31.9,,,,,,,,,22.0,24.5,,,,,8.29,3.69,2.15,,,,,,,,,,,,,,,0.85,,,1.06,,,,,,122.1,,,, +95,2IM8A,107,LEU,,58.3,41.2,,24.3,25.7,,,,,27.4,,,,,,,8.56,3.9,,1.98,1.44,0.87,0.98,,,,,,,,,,1.72,,,,,,,,,,117.5,,,, +96,2IM8A,108,TYR,,61.8,37.9,,132.7,,,117.4,,,,,,,,,,8.45,4.17,,3.28,3.17,7.13,7.13,,,,,6.81,6.81,,,,,,,,,,,,,,119.0,,,, +97,2IM8A,109,THR,,66.8,67.8,,,,,,,,,,23.0,,,,,7.8,3.86,4.18,,,,,,,,,,,,,,,,,,1.23,,,,,,116.5,,,, +98,2IM8A,110,LEU,,58.5,41.3,,22.4,26.6,,,,,26.5,,,,,,,8.51,3.9,,0.98,1.61,0.37,0.02,,,,,,,,,,1.63,,,,,,,,,,121.0,,,, +99,2IM8A,111,HIS,,60.9,29.7,,,119.7,,,,,,,,,,,,8.44,4.0,,2.98,3.0,,6.95,,,,,,,,,,,,,,,,,,,,116.3,,,, +100,2IM8A,112,ALA,,55.0,17.6,,,,,,,,,,,,,,,7.92,4.13,1.4,,,,,,,,,,,,,,,,,,,,,,,,122.9,,,, +101,2IM8A,113,VAL,,67.2,31.0,,,,,,,,,20.7,24.7,,,,,8.3,3.54,2.52,,,,,,,,,,,,,,,0.98,,,1.2,,,,,,119.0,,,, +102,2IM8A,114,LYS,,60.8,31.5,29.5,,,41.3,,,,25.2,,,,,,,8.22,3.81,,1.8,2.05,,1.49,,,1.49,,,2.88,2.88,,,,,,,1.33,1.5,,,,,120.6,,,, +103,2IM8A,115,ASP,,56.8,39.6,,,,,,,,,,,,,,,8.18,4.3,,2.14,2.63,,,,,,,,,,,,,,,,,,,,,,118.8,,,, +104,2IM8A,116,GLU,,58.4,29.0,,,,,,,,35.8,,,,,,,7.99,4.06,,2.12,2.17,,,,,,,,,,,,,,,,2.25,2.35,,,,,120.8,,,, +105,2IM8A,117,ILE,,64.8,38.6,,14.4,,,,,,,29.3,17.6,,,,,8.37,3.61,1.94,,,0.74,,,,,,,,,,,,,0.96,1.93,0.95,,,,,,119.7,,,, +106,2IM8A,118,ALA,,52.9,18.7,,,,,,,,,,,,,,,7.72,4.25,1.5,,,,,,,,,,,,,,,,,,,,,,,,119.9,,,, +107,2IM8A,119,ARG,,57.6,31.0,43.7,,,,,,,27.3,,,,,,,7.45,4.11,,2.03,1.88,,3.26,,,3.26,,,,,,,,,,,1.73,1.82,,,,,118.4,,,, +108,2IM8A,120,GLU,,57.6,30.1,,,,,,,,36.0,,,,,,,8.89,4.28,,1.97,2.11,,,,,,,,,,,,,,,,2.28,2.31,,,,,114.9,,,, +109,2IM8A,123,ARG,,56.0,30.1,43.1,,,,,,,27.0,,,,,,,,4.28,,1.76,1.85,,3.16,,,3.16,,,,,,,,,,,1.58,1.58,,,,,,,,, +110,2IM8A,124,LEU,,55.1,42.2,,23.9,24.8,,,,,27.0,,,,,,,,4.34,,1.59,1.59,0.91,0.86,,,,,,,,,,1.6,,,,,,,,,,,,,, +111,2IM8A,125,GLU,,56.5,30.1,,,,,,,,35.9,,,,,,,,4.18,,1.83,1.9,,,,,,,,,,,,,,,,2.11,2.18,,,,,,,,, diff --git a/train_model/test_targets/2IN8A.csv b/train_model/test_targets/2IN8A.csv index 1552de9..6d37627 100644 --- a/train_model/test_targets/2IN8A.csv +++ b/train_model/test_targets/2IN8A.csv @@ -1,140 +1,133 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2IN8A,CYS,1,,,,,, -2IN8A,LEU,2,8.99,,,,,122.54 -2IN8A,ALA,3,8.2,,,,,120.56 -2IN8A,GLU,4,8.77,,,,,120.88 -2IN8A,GLY,5,11.31,,,,,119.73 -2IN8A,THR,6,7.89,,,,,116.54 -2IN8A,ARG,7,9.63,,,,,130.07 -2IN8A,ILE,8,9.55,,,,,122.76 -2IN8A,PHE,9,8.26,,,,,128.86 -2IN8A,ASP,10,8.31,,,,, -2IN8A,PRO,11,,,,,, -2IN8A,VAL,12,8.98,,,,,123.81 -2IN8A,THR,13,7.16,,,,,106.84 -2IN8A,GLY,14,8.4,,,,,112.61 -2IN8A,THR,15,7.67,,,,,116.84 -2IN8A,THR,16,8.52,,,,,120.04 -2IN8A,HIS,17,9.03,,,,,126.48 -2IN8A,ARG,18,9.39,,,,,120.49 -2IN8A,ILE,19,9.08,,,,,125.1 -2IN8A,GLU,20,10.85,,,,,123.34 -2IN8A,ASP,21,7.31,,,,,124.14 -2IN8A,VAL,22,7.47,,,,,121.64 -2IN8A,VAL,23,8.35,,,,,116.29 -2IN8A,GLY,24,8.33,,,,,107.85 -2IN8A,GLY,25,7.36,,,,,103.41 -2IN8A,ARG,26,7.28,,,,,121.76 -2IN8A,LYS,27,8.05,,,,, -2IN8A,PRO,28,,,,,, -2IN8A,ILE,29,7.54,,,,,116.32 -2IN8A,HIS,30,8.28,,,,,118.0 -2IN8A,VAL,31,8.61,,,,,106.94 -2IN8A,VAL,32,8.88,,,,,119.63 -2IN8A,ALA,33,9.3,,,,,128.71 -2IN8A,ALA,34,8.12,,,,,120.91 -2IN8A,ALA,35,9.11,,,,,125.59 -2IN8A,LYS,36,9.0,,,,,120.8 -2IN8A,ASP,37,7.78,,,,,115.46 -2IN8A,GLY,38,8.16,,,,,107.36 -2IN8A,THR,39,7.7,,,,,110.06 -2IN8A,LEU,40,8.26,,,,,120.49 -2IN8A,HIS,41,9.26,,,,,119.9 -2IN8A,ALA,42,9.19,,,,,124.98 -2IN8A,ARG,43,9.02,,,,, -2IN8A,PRO,44,,,,,, -2IN8A,VAL,45,7.86,,,,,118.86 -2IN8A,VAL,46,8.24,,,,,114.35 -2IN8A,SER,47,6.48,,,,,113.03 -2IN8A,TRP,48,7.65,,,,,120.42 -2IN8A,PHE,49,8.9,,,,,120.09 -2IN8A,ASP,50,9.1,,,,,127.22 -2IN8A,GLN,51,8.01,,,,,123.02 -2IN8A,GLY,52,8.06,,,,,108.14 -2IN8A,THR,53,8.65,,,,,118.91 -2IN8A,ARG,54,8.87,,,,,125.73 -2IN8A,ASP,55,8.03,,,,,119.35 -2IN8A,VAL,56,9.49,,,,,114.22 -2IN8A,ILE,57,8.98,,,,,114.41 -2IN8A,GLY,58,6.71,,,,,107.28 -2IN8A,LEU,59,8.72,,,,,123.13 -2IN8A,ARG,60,8.62,,,,,123.49 -2IN8A,ILE,61,9.13,,,,,128.14 -2IN8A,ALA,62,8.62,,,,, -2IN8A,GLY,63,,,,,, -2IN8A,GLY,64,8.21,,,,,107.53 -2IN8A,ALA,65,7.98,,,,,125.11 -2IN8A,ILE,66,,,,,, -2IN8A,LEU,67,,,,,, -2IN8A,TRP,68,,,,,, -2IN8A,ALA,69,8.92,,,,,124.06 -2IN8A,THR,70,8.74,,,,, -2IN8A,PRO,71,,,,,, -2IN8A,ASP,72,8.74,,,,,111.87 -2IN8A,HIS,73,8.34,,,,,124.75 -2IN8A,LYS,74,8.42,,,,,127.27 -2IN8A,VAL,75,9.46,,,,,125.24 -2IN8A,LEU,76,8.2,,,,,129.54 -2IN8A,THR,77,7.4,,,,,115.95 -2IN8A,GLU,78,8.18,,,,,119.74 -2IN8A,TYR,79,7.73,,,,,116.9 -2IN8A,GLY,80,7.36,,,,,106.53 -2IN8A,TRP,81,9.13,,,,,125.43 -2IN8A,ARG,82,9.41,,,,,124.24 -2IN8A,ALA,83,8.84,,,,,125.63 -2IN8A,ALA,84,9.34,,,,,125.45 -2IN8A,GLY,85,9.75,,,,,101.95 -2IN8A,GLU,86,8.15,,,,,117.23 -2IN8A,LEU,87,7.21,,,,,119.44 -2IN8A,ARG,88,9.11,,,,,120.41 -2IN8A,LYS,89,8.45,,,,,119.49 -2IN8A,GLY,90,8.86,,,,,114.66 -2IN8A,ASP,91,8.18,,,,,121.37 -2IN8A,ARG,92,8.82,,,,,117.71 -2IN8A,VAL,93,8.86,,,,,115.0 -2IN8A,ALA,94,8.54,,,,,125.81 -2IN8A,VAL,95,8.87,,,,,115.24 -2IN8A,ARG,96,8.15,,,,,119.4 -2IN8A,ASP,97,8.89,,,,,130.93 -2IN8A,VAL,98,8.46,,,,,125.78 -2IN8A,GLU,99,8.22,,,,,118.59 -2IN8A,THR,100,8.05,,,,,106.04 -2IN8A,GLY,101,8.2,,,,,110.88 -2IN8A,GLU,102,7.54,,,,,118.15 -2IN8A,LEU,404,8.39,,,,,121.27 -2IN8A,ARG,405,9.09,,,,,126.48 -2IN8A,TYR,406,8.35,,,,,116.06 -2IN8A,SER,407,9.28,,,,,118.06 -2IN8A,VAL,408,8.35,,,,,121.8 -2IN8A,ILE,409,8.76,,,,,123.03 -2IN8A,ARG,410,9.53,,,,,129.96 -2IN8A,GLU,411,7.66,,,,,116.66 -2IN8A,VAL,412,8.72,,,,,125.35 -2IN8A,LEU,413,9.77,,,,, -2IN8A,PRO,414,,,,,, -2IN8A,THR,415,7.75,,,,,112.55 -2IN8A,ARG,416,9.16,,,,,123.01 -2IN8A,ARG,417,8.4,,,,,118.83 -2IN8A,ALA,418,8.75,,,,,124.67 -2IN8A,ARG,419,8.74,,,,,120.58 -2IN8A,THR,420,7.76,,,,,111.16 -2IN8A,PHE,421,8.98,,,,,114.41 -2IN8A,GLY,422,9.53,,,,,107.38 -2IN8A,LEU,423,8.43,,,,,118.48 -2IN8A,GLU,424,7.09,,,,,118.19 -2IN8A,VAL,425,8.86,,,,,129.06 -2IN8A,GLU,426,8.15,,,,,128.36 -2IN8A,GLU,427,8.54,,,,,120.72 -2IN8A,LEU,428,9.42,,,,,120.44 -2IN8A,HIS,429,7.1,,,,,107.31 -2IN8A,THR,430,6.93,,,,,105.1 -2IN8A,LEU,431,9.13,,,,,111.3 -2IN8A,VAL,432,7.58,,,,,119.24 -2IN8A,ALA,433,9.73,,,,,134.67 -2IN8A,GLU,434,8.99,,,,,117.68 -2IN8A,GLY,435,7.23,,,,,99.68 -2IN8A,VAL,436,8.06,,,,,122.12 -2IN8A,VAL,437,8.28,,,,,126.08 -2IN8A,VAL,438,9.37,,,,,118.37 -2IN8A,HIS,439,8.66,,,,,120.3 -2IN8A,ASN,440,7.82,,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,2IN8A,2,LEU,,,,,,,,,,,,,,,,,,8.99,,,,,,,,,,,,,,,,,,,,,,,,,,122.93,,,, +1,2IN8A,3,ALA,,,,,,,,,,,,,,,,,,8.2,,,,,,,,,,,,,,,,,,,,,,,,,,120.95,,,, +2,2IN8A,4,GLU,,,,,,,,,,,,,,,,,,8.77,,,,,,,,,,,,,,,,,,,,,,,,,,121.27,,,, +3,2IN8A,5,GLY,,,,,,,,,,,,,,,,,,11.31,,,,,,,,,,,,,,,,,,,,,,,,,,120.12,,,, +4,2IN8A,6,THR,,,,,,,,,,,,,,,,,,7.89,,,,,,,,,,,,,,,,,,,,,,,,,,116.93,,,, +5,2IN8A,7,ARG,,,,,,,,,,,,,,,,,,9.63,,,,,,,,,,,,,,,,,,,,,,,,,,130.46,,,, +6,2IN8A,8,ILE,,,,,,,,,,,,,,,,,,9.55,,,,,,,,,,,,,,,,,,,,,,,,,,123.15,,,, +7,2IN8A,9,PHE,,,,,,,,,,,,,,,,,,8.26,,,,,,,,,,,,,,,,,,,,,,,,,,129.25,,,, +8,2IN8A,10,ASP,,,,,,,,,,,,,,,,,,8.31,,,,,,,,,,,,,,,,,,,,,,,,,,128.2,,,, +9,2IN8A,12,VAL,,,,,,,,,,,,,,,,,,8.98,,,,,,,,,,,,,,,,,,,,,,,,,,124.2,,,, +10,2IN8A,13,THR,,,,,,,,,,,,,,,,,,7.16,,,,,,,,,,,,,,,,,,,,,,,,,,107.23,,,, +11,2IN8A,14,GLY,,,,,,,,,,,,,,,,,,8.4,,,,,,,,,,,,,,,,,,,,,,,,,,113.0,,,, +12,2IN8A,15,THR,,,,,,,,,,,,,,,,,,7.67,,,,,,,,,,,,,,,,,,,,,,,,,,117.23,,,, +13,2IN8A,16,THR,,,,,,,,,,,,,,,,,,8.52,,,,,,,,,,,,,,,,,,,,,,,,,,120.43,,,, +14,2IN8A,17,HIS,,,,,,,,,,,,,,,,,,9.03,,,,,,,,,,,,,,,,,,,,,,,,,,126.87,,,, +15,2IN8A,18,ARG,,,,,,,,,,,,,,,,,,9.39,,,,,,,,,,,,,,,,,,,,,,,,,,120.88,,,, +16,2IN8A,19,ILE,,,,,,,,,,,,,,,,,,9.08,,,,,,,,,,,,,,,,,,,,,,,,,,125.49,,,, +17,2IN8A,20,GLU,,,,,,,,,,,,,,,,,,10.85,,,,,,,,,,,,,,,,,,,,,,,,,,123.73,,,, +18,2IN8A,21,ASP,,,,,,,,,,,,,,,,,,7.31,,,,,,,,,,,,,,,,,,,,,,,,,,124.53,,,, +19,2IN8A,22,VAL,,,,,,,,,,,,,,,,,,7.47,,,,,,,,,,,,,,,,,,,,,,,,,,122.03,,,, +20,2IN8A,23,VAL,,,,,,,,,,,,,,,,,,8.35,,,,,,,,,,,,,,,,,,,,,,,,,,116.68,,,, +21,2IN8A,24,GLY,,,,,,,,,,,,,,,,,,8.33,,,,,,,,,,,,,,,,,,,,,,,,,,108.24,,,, +22,2IN8A,25,GLY,,,,,,,,,,,,,,,,,,7.36,,,,,,,,,,,,,,,,,,,,,,,,,,103.8,,,, +23,2IN8A,26,ARG,,,,,,,,,,,,,,,,,,7.28,,,,,,,,,,,,,,,,,,,,,,,,,,122.15,,,, +24,2IN8A,27,LYS,,,,,,,,,,,,,,,,,,8.05,,,,,,,,,,,,,,,,,,,,,,,,,,115.88,,,, +25,2IN8A,29,ILE,,,,,,,,,,,,,,,,,,7.54,,,,,,,,,,,,,,,,,,,,,,,,,,116.71,,,, +26,2IN8A,30,HIS,,,,,,,,,,,,,,,,,,8.28,,,,,,,,,,,,,,,,,,,,,,,,,,118.39,,,, +27,2IN8A,31,VAL,,,,,,,,,,,,,,,,,,8.61,,,,,,,,,,,,,,,,,,,,,,,,,,107.33,,,, +28,2IN8A,32,VAL,,,,,,,,,,,,,,,,,,8.88,,,,,,,,,,,,,,,,,,,,,,,,,,120.02,,,, +29,2IN8A,33,ALA,,,,,,,,,,,,,,,,,,9.3,,,,,,,,,,,,,,,,,,,,,,,,,,129.1,,,, +30,2IN8A,34,ALA,,,,,,,,,,,,,,,,,,8.12,,,,,,,,,,,,,,,,,,,,,,,,,,121.3,,,, +31,2IN8A,35,ALA,,,,,,,,,,,,,,,,,,9.11,,,,,,,,,,,,,,,,,,,,,,,,,,125.98,,,, +32,2IN8A,36,LYS,,,,,,,,,,,,,,,,,,9.0,,,,,,,,,,,,,,,,,,,,,,,,,,121.19,,,, +33,2IN8A,37,ASP,,,,,,,,,,,,,,,,,,7.78,,,,,,,,,,,,,,,,,,,,,,,,,,115.85,,,, +34,2IN8A,38,GLY,,,,,,,,,,,,,,,,,,8.16,,,,,,,,,,,,,,,,,,,,,,,,,,107.75,,,, +35,2IN8A,39,THR,,,,,,,,,,,,,,,,,,7.7,,,,,,,,,,,,,,,,,,,,,,,,,,110.45,,,, +36,2IN8A,40,LEU,,,,,,,,,,,,,,,,,,8.26,,,,,,,,,,,,,,,,,,,,,,,,,,120.88,,,, +37,2IN8A,41,HIS,,,,,,,,,,,,,,,,,,9.26,,,,,,,,,,,,,,,,,,,,,,,,,,120.29,,,, +38,2IN8A,42,ALA,,,,,,,,,,,,,,,,,,9.19,,,,,,,,,,,,,,,,,,,,,,,,,,125.37,,,, +39,2IN8A,43,ARG,,,,,,,,,,,,,,,,,,9.02,,,,,,,,,,,,,,,,,,,,,,,,,,124.69,,,, +40,2IN8A,45,VAL,,,,,,,,,,,,,,,,,,7.86,,,,,,,,,,,,,,,,,,,,,,,,,,119.25,,,, +41,2IN8A,46,VAL,,,,,,,,,,,,,,,,,,8.24,,,,,,,,,,,,,,,,,,,,,,,,,,114.74,,,, +42,2IN8A,47,SER,,,,,,,,,,,,,,,,,,6.48,,,,,,,,,,,,,,,,,,,,,,,,,,113.42,,,, +43,2IN8A,48,TRP,,,,,,,,,,,,,,,,,,7.65,,,,,,,,,,,,,,,,,,,,,,,,,,120.81,,,, +44,2IN8A,49,PHE,,,,,,,,,,,,,,,,,,8.9,,,,,,,,,,,,,,,,,,,,,,,,,,120.48,,,, +45,2IN8A,50,ASP,,,,,,,,,,,,,,,,,,9.1,,,,,,,,,,,,,,,,,,,,,,,,,,127.61,,,, +46,2IN8A,51,GLN,,,,,,,,,,,,,,,,,,8.01,,,,,,,,,,,,,,,,,,,,,,,,,,123.41,,,, +47,2IN8A,52,GLY,,,,,,,,,,,,,,,,,,8.06,,,,,,,,,,,,,,,,,,,,,,,,,,108.53,,,, +48,2IN8A,53,THR,,,,,,,,,,,,,,,,,,8.65,,,,,,,,,,,,,,,,,,,,,,,,,,119.3,,,, +49,2IN8A,54,ARG,,,,,,,,,,,,,,,,,,8.87,,,,,,,,,,,,,,,,,,,,,,,,,,126.12,,,, +50,2IN8A,55,ASP,,,,,,,,,,,,,,,,,,8.03,,,,,,,,,,,,,,,,,,,,,,,,,,119.74,,,, +51,2IN8A,56,VAL,,,,,,,,,,,,,,,,,,9.49,,,,,,,,,,,,,,,,,,,,,,,,,,114.61,,,, +52,2IN8A,57,ILE,,,,,,,,,,,,,,,,,,8.98,,,,,,,,,,,,,,,,,,,,,,,,,,114.8,,,, +53,2IN8A,58,GLY,,,,,,,,,,,,,,,,,,6.71,,,,,,,,,,,,,,,,,,,,,,,,,,107.67,,,, +54,2IN8A,59,LEU,,,,,,,,,,,,,,,,,,8.72,,,,,,,,,,,,,,,,,,,,,,,,,,123.52,,,, +55,2IN8A,60,ARG,,,,,,,,,,,,,,,,,,8.62,,,,,,,,,,,,,,,,,,,,,,,,,,123.88,,,, +56,2IN8A,61,ILE,,,,,,,,,,,,,,,,,,9.13,,,,,,,,,,,,,,,,,,,,,,,,,,128.53,,,, +57,2IN8A,62,ALA,,,,,,,,,,,,,,,,,,8.62,,,,,,,,,,,,,,,,,,,,,,,,,,128.6,,,, +58,2IN8A,64,GLY,,,,,,,,,,,,,,,,,,8.21,,,,,,,,,,,,,,,,,,,,,,,,,,107.92,,,, +59,2IN8A,65,ALA,,,,,,,,,,,,,,,,,,7.98,,,,,,,,,,,,,,,,,,,,,,,,,,125.5,,,, +60,2IN8A,66,ILE,,,,,,,,,,,,,,,,,,8.09,,,,,,,,,,,,,,,,,,,,,,,,,,118.66,,,, +61,2IN8A,67,VAL,,,,,,,,,,,,,,,,,,8.14,,,,,,,,,,,,,,,,,,,,,,,,,,125.29,,,, +62,2IN8A,68,TRP,,,,,,,,,,,,,,,,,,9.72,,,,,,,,,,,,,,,,,,,,,,,,,,129.0,,,, +63,2IN8A,69,ALA,,,,,,,,,,,,,,,,,,8.92,,,,,,,,,,,,,,,,,,,,,,,,,,124.45,,,, +64,2IN8A,70,THR,,,,,,,,,,,,,,,,,,8.74,,,,,,,,,,,,,,,,,,,,,,,,,,112.26,,,, +65,2IN8A,72,ASP,,,,,,,,,,,,,,,,,,8.74,,,,,,,,,,,,,,,,,,,,,,,,,,112.26,,,, +66,2IN8A,73,HIS,,,,,,,,,,,,,,,,,,8.34,,,,,,,,,,,,,,,,,,,,,,,,,,125.14,,,, +67,2IN8A,74,LYS,,,,,,,,,,,,,,,,,,8.42,,,,,,,,,,,,,,,,,,,,,,,,,,127.66,,,, +68,2IN8A,75,VAL,,,,,,,,,,,,,,,,,,9.46,,,,,,,,,,,,,,,,,,,,,,,,,,125.63,,,, +69,2IN8A,76,LEU,,,,,,,,,,,,,,,,,,8.2,,,,,,,,,,,,,,,,,,,,,,,,,,129.93,,,, +70,2IN8A,77,THR,,,,,,,,,,,,,,,,,,7.4,,,,,,,,,,,,,,,,,,,,,,,,,,116.34,,,, +71,2IN8A,78,GLU,,,,,,,,,,,,,,,,,,8.18,,,,,,,,,,,,,,,,,,,,,,,,,,120.13,,,, +72,2IN8A,79,TYR,,,,,,,,,,,,,,,,,,7.73,,,,,,,,,,,,,,,,,,,,,,,,,,117.29,,,, +73,2IN8A,80,GLY,,,,,,,,,,,,,,,,,,7.36,,,,,,,,,,,,,,,,,,,,,,,,,,106.92,,,, +74,2IN8A,81,TRP,,,,,,,,,,,,,,,,,,9.13,,,,,,,,,,,,,,,,,,,,,,,,,,125.82,,,, +75,2IN8A,82,ARG,,,,,,,,,,,,,,,,,,9.41,,,,,,,,,,,,,,,,,,,,,,,,,,124.63,,,, +76,2IN8A,83,ALA,,,,,,,,,,,,,,,,,,8.84,,,,,,,,,,,,,,,,,,,,,,,,,,126.02,,,, +77,2IN8A,84,ALA,,,,,,,,,,,,,,,,,,9.34,,,,,,,,,,,,,,,,,,,,,,,,,,125.84,,,, +78,2IN8A,85,GLY,,,,,,,,,,,,,,,,,,9.75,,,,,,,,,,,,,,,,,,,,,,,,,,102.34,,,, +79,2IN8A,86,GLU,,,,,,,,,,,,,,,,,,8.15,,,,,,,,,,,,,,,,,,,,,,,,,,117.62,,,, +80,2IN8A,87,LEU,,,,,,,,,,,,,,,,,,7.21,,,,,,,,,,,,,,,,,,,,,,,,,,119.83,,,, +81,2IN8A,88,ARG,,,,,,,,,,,,,,,,,,9.11,,,,,,,,,,,,,,,,,,,,,,,,,,120.8,,,, +82,2IN8A,89,LYS,,,,,,,,,,,,,,,,,,8.45,,,,,,,,,,,,,,,,,,,,,,,,,,119.88,,,, +83,2IN8A,90,GLY,,,,,,,,,,,,,,,,,,8.86,,,,,,,,,,,,,,,,,,,,,,,,,,115.05,,,, +84,2IN8A,91,ASP,,,,,,,,,,,,,,,,,,8.18,,,,,,,,,,,,,,,,,,,,,,,,,,121.76,,,, +85,2IN8A,92,ARG,,,,,,,,,,,,,,,,,,8.82,,,,,,,,,,,,,,,,,,,,,,,,,,118.1,,,, +86,2IN8A,93,VAL,,,,,,,,,,,,,,,,,,8.86,,,,,,,,,,,,,,,,,,,,,,,,,,115.39,,,, +87,2IN8A,94,ALA,,,,,,,,,,,,,,,,,,8.54,,,,,,,,,,,,,,,,,,,,,,,,,,126.2,,,, +88,2IN8A,95,VAL,,,,,,,,,,,,,,,,,,8.87,,,,,,,,,,,,,,,,,,,,,,,,,,115.63,,,, +89,2IN8A,96,ARG,,,,,,,,,,,,,,,,,,8.15,,,,,,,,,,,,,,,,,,,,,,,,,,119.79,,,, +90,2IN8A,97,ASP,,,,,,,,,,,,,,,,,,8.89,,,,,,,,,,,,,,,,,,,,,,,,,,131.32,,,, +91,2IN8A,98,VAL,,,,,,,,,,,,,,,,,,8.46,,,,,,,,,,,,,,,,,,,,,,,,,,126.17,,,, +92,2IN8A,99,GLU,,,,,,,,,,,,,,,,,,8.22,,,,,,,,,,,,,,,,,,,,,,,,,,118.98,,,, +93,2IN8A,100,THR,,,,,,,,,,,,,,,,,,8.05,,,,,,,,,,,,,,,,,,,,,,,,,,106.43,,,, +94,2IN8A,101,GLY,,,,,,,,,,,,,,,,,,8.2,,,,,,,,,,,,,,,,,,,,,,,,,,111.27,,,, +95,2IN8A,102,GLU,,,,,,,,,,,,,,,,,,7.54,,,,,,,,,,,,,,,,,,,,,,,,,,118.54,,,, +96,2IN8A,103,LEU,,,,,,,,,,,,,,,,,,8.39,,,,,,,,,,,,,,,,,,,,,,,,,,121.66,,,, +97,2IN8A,104,ARG,,,,,,,,,,,,,,,,,,9.09,,,,,,,,,,,,,,,,,,,,,,,,,,126.87,,,, +98,2IN8A,105,TYR,,,,,,,,,,,,,,,,,,8.35,,,,,,,,,,,,,,,,,,,,,,,,,,116.45,,,, +99,2IN8A,106,SER,,,,,,,,,,,,,,,,,,9.28,,,,,,,,,,,,,,,,,,,,,,,,,,118.45,,,, +100,2IN8A,107,VAL,,,,,,,,,,,,,,,,,,8.35,,,,,,,,,,,,,,,,,,,,,,,,,,122.19,,,, +101,2IN8A,108,ILE,,,,,,,,,,,,,,,,,,8.76,,,,,,,,,,,,,,,,,,,,,,,,,,123.42,,,, +102,2IN8A,109,ARG,,,,,,,,,,,,,,,,,,9.53,,,,,,,,,,,,,,,,,,,,,,,,,,130.35,,,, +103,2IN8A,110,GLU,,,,,,,,,,,,,,,,,,7.66,,,,,,,,,,,,,,,,,,,,,,,,,,117.05,,,, +104,2IN8A,111,VAL,,,,,,,,,,,,,,,,,,8.72,,,,,,,,,,,,,,,,,,,,,,,,,,125.74,,,, +105,2IN8A,112,LEU,,,,,,,,,,,,,,,,,,9.77,,,,,,,,,,,,,,,,,,,,,,,,,,132.54,,,, +106,2IN8A,114,THR,,,,,,,,,,,,,,,,,,7.75,,,,,,,,,,,,,,,,,,,,,,,,,,112.94,,,, +107,2IN8A,115,ARG,,,,,,,,,,,,,,,,,,9.16,,,,,,,,,,,,,,,,,,,,,,,,,,123.4,,,, +108,2IN8A,116,ARG,,,,,,,,,,,,,,,,,,8.4,,,,,,,,,,,,,,,,,,,,,,,,,,119.22,,,, +109,2IN8A,117,ALA,,,,,,,,,,,,,,,,,,8.75,,,,,,,,,,,,,,,,,,,,,,,,,,125.06,,,, +110,2IN8A,118,ARG,,,,,,,,,,,,,,,,,,8.74,,,,,,,,,,,,,,,,,,,,,,,,,,120.97,,,, +111,2IN8A,119,THR,,,,,,,,,,,,,,,,,,7.76,,,,,,,,,,,,,,,,,,,,,,,,,,111.55,,,, +112,2IN8A,120,PHE,,,,,,,,,,,,,,,,,,8.98,,,,,,,,,,,,,,,,,,,,,,,,,,114.8,,,, +113,2IN8A,121,GLY,,,,,,,,,,,,,,,,,,9.53,,,,,,,,,,,,,,,,,,,,,,,,,,107.77,,,, +114,2IN8A,122,LEU,,,,,,,,,,,,,,,,,,8.43,,,,,,,,,,,,,,,,,,,,,,,,,,118.87,,,, +115,2IN8A,123,GLU,,,,,,,,,,,,,,,,,,7.09,,,,,,,,,,,,,,,,,,,,,,,,,,118.58,,,, +116,2IN8A,124,VAL,,,,,,,,,,,,,,,,,,8.86,,,,,,,,,,,,,,,,,,,,,,,,,,129.45,,,, +117,2IN8A,125,GLU,,,,,,,,,,,,,,,,,,8.15,,,,,,,,,,,,,,,,,,,,,,,,,,128.75,,,, +118,2IN8A,126,GLU,,,,,,,,,,,,,,,,,,8.54,,,,,,,,,,,,,,,,,,,,,,,,,,121.11,,,, +119,2IN8A,127,LEU,,,,,,,,,,,,,,,,,,9.42,,,,,,,,,,,,,,,,,,,,,,,,,,120.83,,,, +120,2IN8A,128,HIS,,,,,,,,,,,,,,,,,,7.1,,,,,,,,,,,,,,,,,,,,,,,,,,107.7,,,, +121,2IN8A,129,THR,,,,,,,,,,,,,,,,,,6.93,,,,,,,,,,,,,,,,,,,,,,,,,,105.49,,,, +122,2IN8A,130,LEU,,,,,,,,,,,,,,,,,,9.13,,,,,,,,,,,,,,,,,,,,,,,,,,111.69,,,, +123,2IN8A,131,VAL,,,,,,,,,,,,,,,,,,7.58,,,,,,,,,,,,,,,,,,,,,,,,,,119.63,,,, +124,2IN8A,132,ALA,,,,,,,,,,,,,,,,,,9.73,,,,,,,,,,,,,,,,,,,,,,,,,,135.06,,,, +125,2IN8A,133,GLU,,,,,,,,,,,,,,,,,,8.99,,,,,,,,,,,,,,,,,,,,,,,,,,118.07,,,, +126,2IN8A,134,GLY,,,,,,,,,,,,,,,,,,7.23,,,,,,,,,,,,,,,,,,,,,,,,,,100.07,,,, +127,2IN8A,135,VAL,,,,,,,,,,,,,,,,,,8.06,,,,,,,,,,,,,,,,,,,,,,,,,,122.51,,,, +128,2IN8A,136,VAL,,,,,,,,,,,,,,,,,,8.28,,,,,,,,,,,,,,,,,,,,,,,,,,126.47,,,, +129,2IN8A,137,VAL,,,,,,,,,,,,,,,,,,9.37,,,,,,,,,,,,,,,,,,,,,,,,,,118.76,,,, +130,2IN8A,138,HIS,,,,,,,,,,,,,,,,,,8.66,,,,,,,,,,,,,,,,,,,,,,,,,,120.69,,,, +131,2IN8A,139,ASN,,,,,,,,,,,,,,,,,,7.82,,,,,,,,,,,,,,,,,,,,,,,,,,126.26,,,, diff --git a/train_model/test_targets/2NWGB.csv b/train_model/test_targets/2NWGB.csv index 532f3e3..fa0d4f5 100644 --- a/train_model/test_targets/2NWGB.csv +++ b/train_model/test_targets/2NWGB.csv @@ -1,65 +1,69 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2NWGB,SER,4,8.27,4.41,174.59,58.07,63.79,118.9 -2NWGB,LEU,5,8.27,4.32,177.35,55.31,42.57,124.36 -2NWGB,SER,6,8.13,4.33,174.2,58.36,63.79,115.48 -2NWGB,TYR,7,7.97,4.5,175.53,57.93,38.88,121.54 -2NWGB,ARG,8,8.12,4.25,175.93,56.03,30.8,121.51 -2NWGB,CYS,9,8.1,4.91,173.63,53.05,40.14,120.6 -2NWGB,PRO,10,,4.28,177.72,64.78,32.43, -2NWGB,CYS,11,8.25,4.83,174.21,53.35,39.53,113.49 -2NWGB,ARG,12,,3.98,175.21,57.22,31.02, -2NWGB,PHE,13,7.52,4.49,174.24,55.89,40.98,115.5 -2NWGB,PHE,14,8.31,4.79,175.26,55.48,41.14,118.98 -2NWGB,GLU,15,8.9,4.53,176.76,55.93,30.82,122.25 -2NWGB,SER,16,8.75,4.71,174.29,59.72,63.95,119.0 -2NWGB,HIS,17,,,,,, -2NWGB,ILE,18,,,,,, -2NWGB,ALA,19,,,,,, -2NWGB,ARG,20,7.73,2.59,178.54,59.08,29.09,123.76 -2NWGB,ALA,21,8.15,4.02,177.76,53.73,18.61,116.68 -2NWGB,ASN,22,7.71,4.91,174.9,52.51,40.26,112.12 -2NWGB,VAL,23,7.46,4.33,174.61,62.33,33.37,118.1 -2NWGB,LYS,24,9.26,4.41,175.26,56.41,34.95,124.52 -2NWGB,HIS,25,7.81,4.63,173.17,55.39,31.75,114.83 -2NWGB,LEU,26,8.31,4.99,175.53,54.58,45.52, -2NWGB,LYS,27,9.0,4.58,173.77,54.87,36.28,122.06 -2NWGB,ILE,28,8.53,4.62,176.0,60.04,38.72,122.84 -2NWGB,LEU,29,8.91,4.55,176.02,53.9,43.41,128.21 -2NWGB,ASN,30,8.71,4.95,174.47,52.34,39.15,123.34 -2NWGB,THR,31,8.09,4.63,,59.4,70.38,118.29 -2NWGB,PRO,32,,4.21,176.83,64.37,32.09, -2NWGB,ASN,33,8.5,4.34,174.36,54.87,38.04,112.37 -2NWGB,CYS,34,7.53,4.88,173.89,54.54,44.7,115.63 -2NWGB,ALA,35,8.39,4.21,176.69,52.34,18.89,124.33 -2NWGB,LEU,36,8.0,4.21,176.21,56.49,42.39,120.87 -2NWGB,GLN,37,8.47,4.62,173.59,54.09,32.38,122.6 -2NWGB,ILE,38,9.43,4.72,174.56,60.04,38.82,124.03 -2NWGB,VAL,39,8.87,5.03,174.78,60.03,34.69,123.77 -2NWGB,ALA,40,9.3,5.29,175.97,50.02,23.99,125.89 -2NWGB,ARG,41,8.39,5.12,176.2,53.82,32.23,118.32 -2NWGB,LEU,42,9.01,4.93,178.38,54.25,41.42,125.09 -2NWGB,LYS,43,8.47,3.82,,59.26,33.37,119.81 -2NWGB,ASN,44,8.66,4.43,175.98,55.38,37.43, -2NWGB,ASN,45,7.57,4.65,175.47,52.69,39.13,114.6 -2NWGB,ASN,46,8.01,4.65,174.82,54.41,39.01,115.74 -2NWGB,ARG,47,7.92,4.21,175.73,57.01,31.71,119.34 -2NWGB,GLN,48,8.62,5.21,175.71,55.38,30.88,122.35 -2NWGB,VAL,49,9.01,4.75,174.57,59.19,35.77,118.68 -2NWGB,CYS,50,8.85,5.61,174.48,56.3,44.62,120.16 -2NWGB,ILE,51,8.66,4.46,174.15,59.59,39.53,122.06 -2NWGB,ASP,52,7.75,3.65,,51.5,42.31,125.72 -2NWGB,PRO,53,,3.99,176.29,63.47,32.19, -2NWGB,LYS,54,8.05,3.95,177.88,56.11,31.6,114.49 -2NWGB,LEU,55,7.17,4.02,179.23,55.7,41.66,120.25 -2NWGB,LYS,56,8.75,3.9,179.17,60.24,32.02,124.77 -2NWGB,TRP,57,7.89,4.61,178.65,58.31,27.88,113.18 -2NWGB,ILE,58,6.3,3.63,177.12,61.53,35.97,122.59 -2NWGB,GLN,59,7.65,3.81,178.95,59.59,27.89,120.17 -2NWGB,GLU,60,8.06,4.08,178.55,59.07,29.82,117.3 -2NWGB,TYR,61,8.0,4.22,178.17,61.2,38.88,120.07 -2NWGB,LEU,62,8.46,3.85,178.69,57.54,41.79,118.38 -2NWGB,GLU,63,7.85,3.97,178.46,59.07,29.64,117.63 -2NWGB,LYS,64,7.65,4.16,177.95,57.74,32.54,116.96 -2NWGB,ALA,65,8.0,4.07,178.64,53.71,19.0,120.55 -2NWGB,LEU,66,7.79,4.27,,55.52,42.25,116.21 -2NWGB,ASN,67,7.91,4.8,174.05,53.36,39.52,117.63 +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,2NWGB,3,LYS,174.545,54.299,32.598,28.872,,,42.003,,,,24.854,,,,,,,8.394,4.619,,1.764,1.631,,1.623,,,1.623,,,2.939,2.939,,,,,,,1.436,1.436,,,,,124.63,,,, +1,2NWGB,4,PRO,176.996,63.494,32.161,50.905,,,,,,,27.587,,,,,,,,4.416,,2.251,1.844,,3.813,,,3.603,,,,,,,,,,,1.996,1.996,,,,,,,,, +2,2NWGB,5,VAL,176.376,62.495,32.808,,,,,,,,,21.15,,,,,,8.227,4.058,2.023,,,,,,,,,,,,,,,0.914,,,0.914,,,,,,121.008,,,, +3,2NWGB,6,SER,174.577,58.148,63.87,,,,,,,,,,,,,,,8.27,4.409,,3.784,3.784,,,,,,,,,,,,,,,,,,,,,,119.573,,,, +4,2NWGB,7,LEU,177.341,55.388,42.65,,25.329,,,,,,27.529,,,,,,,8.273,4.32,,1.558,1.475,0.83,0.83,,,,,,,,,,1.584,,,,,,,,,,125.039,,,, +5,2NWGB,8,SER,174.189,58.433,63.87,,,,,,,,,,,,,,,8.127,4.335,,3.74,3.74,,,,,,,,,,,,,,,,,,,,,,116.154,,,, +6,2NWGB,9,TYR,175.52,58.008,38.956,,133.298,,,118.338,,,,,,,,,,7.971,4.502,,3.017,2.869,7.076,7.076,,,,,6.766,6.766,,,,,,,,,,,,,,122.213,,,, +7,2NWGB,10,ARG,175.918,56.104,30.875,43.813,,,,,,,27.118,,,,,,,8.118,4.253,,1.754,1.654,,3.116,,,3.116,,,,,,,,,,,1.493,1.493,,,,,122.182,,,, +8,2NWGB,11,CYS,173.615,53.127,40.218,,,,,,,,,,,,,,,8.097,4.909,,2.681,3.203,,,,,,,,,,,,,,,,,,,,,,121.28,,,, +9,2NWGB,12,PRO,177.703,64.859,32.508,51.278,,,,,,,27.682,,,,,,,,4.275,,2.261,1.836,,3.822,,,3.822,,,,,,,,,,,2.004,2.004,,,,,,,,, +10,2NWGB,13,CYS,174.202,53.429,39.603,,,,,,,,,,,,,,,8.248,4.827,,2.933,2.744,,,,,,,,,,,,,,,,,,,,,,114.161,,,, +11,2NWGB,14,ARG,175.202,57.293,31.098,43.35,,,,,,,26.897,,,,,,,,3.984,,1.522,1.475,,2.951,,,2.951,,,,,,,,,,,1.259,1.185,,,,,,,,, +12,2NWGB,15,PHE,174.226,55.971,41.059,,132.275,,,132.754,,,,,,,129.771,,,7.524,4.488,,3.066,2.786,7.174,7.174,,,,,7.294,7.294,,,,,,,,,,,7.274,,,116.175,,,, +13,2NWGB,16,PHE,175.247,55.559,41.22,,131.888,,,131.53,,,,,,,130.151,,,8.309,4.794,,2.738,2.787,6.984,6.984,,,,,7.289,7.289,,,,,,,,,,,7.216,,,119.656,,,, +14,2NWGB,17,GLU,176.747,56.012,30.894,,,,,,,,36.376,,,,,,,8.904,4.525,,2.071,1.955,,,,,,,,,,,,,,,,2.36,2.23,,,,,122.929,,,, +15,2NWGB,18,SER,174.278,59.799,64.023,,,,,,,,,,,,,,,8.752,4.708,,3.863,3.666,,,,,,,,,,,,,,,,,,,,,,119.679,,,, +16,2NWGB,19,HIS,174.58,56.24,28.272,,,119.956,,136.711,,,,,,,,,,9.044,4.873,,3.358,3.21,,7.313,,,,,8.51,,,,,,,,,,,,,,,120.269,,,, +17,2NWGB,20,VAL,174.138,61.605,34.102,,,,,,,,,21.812,,,,,,7.212,4.226,1.949,,,,,,,,,,,,,,,0.869,,,0.869,,,,,,119.528,,,, +18,2NWGB,21,ALA,177.514,50.666,19.66,,,,,,,,,,,,,,,8.553,4.34,1.282,,,,,,,,,,,,,,,,,,,,,,,,131.18,,,, +19,2NWGB,22,ARG,178.531,59.155,29.167,43.485,,,,,,,26.337,,,,,,,7.726,2.59,,0.329,0.998,,2.691,,,2.691,,,,,,,,,,,1.058,0.832,,,,,124.436,,,, +20,2NWGB,23,ALA,177.743,53.809,18.688,,,,,,,,,,,,,,,8.15,4.019,1.243,,,,,,,,,,,,,,,,,,,,,,,,117.354,,,, +21,2NWGB,24,ASN,174.889,52.59,40.335,,,,,,,,,,,,,,,7.706,4.906,,3.089,2.684,,,7.709,7.082,,,,,,,,,,,,,,,,,,112.797,112.095,,, +22,2NWGB,25,VAL,174.594,62.406,33.445,,,,,,,,,21.924,,,,,,7.457,4.326,2.065,,,,,,,,,,,,,,,0.83,,,0.83,,,,,,118.772,,,, +23,2NWGB,26,LYS,175.247,56.483,35.023,29.834,,,42.493,,,,24.674,,,,,,,9.261,4.406,,1.524,1.494,,1.582,,,1.582,,,2.913,2.8,,,,,,,1.167,1.167,,,,,125.197,,,, +24,2NWGB,27,HIS,173.157,55.463,31.832,,,120.304,,137.747,,,,,,,,,,7.811,4.627,,3.065,3.129,,7.07,,,,,8.186,,,,,,,,,,,,,,,115.509,,,, +25,2NWGB,28,LEU,175.514,54.662,45.594,,25.455,25.645,,,,,26.984,,,,,,,8.311,4.991,,1.378,1.215,0.605,0.526,,,,,,,,,,1.362,,,,,,,,,,,,,, +26,2NWGB,29,LYS,173.758,54.945,36.358,29.572,,,42.23,,,,25.035,,,,,,,9.003,4.578,,1.664,1.728,,1.615,,,1.615,,,2.859,2.859,,,,,,,1.275,1.275,,,,,122.74,,,, +27,2NWGB,30,ILE,175.988,60.122,38.795,,13.809,,,,,,,28.364,18.166,,,,,8.526,4.623,1.721,,,0.764,,,,,,,,,,,,,1.519,1.017,0.784,,,,,,123.517,,,, +28,2NWGB,31,LEU,176.005,53.975,43.485,,24.072,,,,,,26.984,,,,,,,8.91,4.553,,1.536,1.536,0.769,0.769,,,,,,,,,,1.498,,,,,,,,,,128.881,,,, +29,2NWGB,32,ASN,174.462,52.413,39.232,,,,,,,,,,,,,,,8.71,4.954,,2.737,2.446,,,7.477,6.619,,,,,,,,,,,,,,,,,,124.019,111.117,,, +30,2NWGB,33,THR,,59.475,70.459,,,,,,,,,,22.28,,,,,8.094,4.628,3.956,,,,,,,,,,,,,,,,,,1.226,,,,,,118.961,,,, +31,2NWGB,34,PRO,176.814,64.445,32.17,51.346,,,,,,,27.757,,,,,,,,4.206,,2.235,1.766,,3.655,,,3.821,,,,,,,,,,,2.003,1.912,,,,,,,,, +32,2NWGB,35,ASN,174.344,54.945,38.122,,,,,,,,,,,,,,,8.504,4.342,,2.702,2.757,,,7.266,6.874,,,,,,,,,,,,,,,,,,113.042,113.756,,, +33,2NWGB,36,CYS,173.88,54.622,44.78,,,,,,,,,,,,,,,7.526,4.878,,3.137,2.878,,,,,,,,,,,,,,,,,,,,,,116.301,,,, +34,2NWGB,37,ALA,176.677,52.413,18.968,,,,,,,,,,,,,,,8.395,4.205,1.397,,,,,,,,,,,,,,,,,,,,,,,,125.001,,,, +35,2NWGB,38,LEU,176.194,56.563,42.465,,25.31,25.366,,,,,27.534,,,,,,,8.004,4.206,,1.436,1.529,0.816,0.765,,,,,,,,,,1.504,,,,,,,,,,121.548,,,, +36,2NWGB,39,GLN,173.581,54.172,32.461,,,,,,,,34.102,,,,,,,8.471,4.621,,2.143,1.981,,,,,,,,,,7.264,6.595,,,,,2.354,2.424,,,,,123.271,,,,110.257 +37,2NWGB,40,ILE,174.547,60.122,38.899,,14.347,,,,,,,27.584,18.769,,,,,9.429,4.718,1.828,,,0.673,,,,,,,,,,,,,1.405,0.934,0.632,,,,,,124.702,,,, +38,2NWGB,41,VAL,174.772,60.111,34.767,,,,,,,,,20.789,,,,,,8.872,5.027,1.877,,,,,,,,,,,,,,,0.84,,,0.84,,,,,,124.441,,,, +39,2NWGB,42,ALA,175.955,50.093,24.063,,,,,,,,,,,,,,,9.305,5.289,1.286,,,,,,,,,,,,,,,,,,,,,,,,126.567,,,, +40,2NWGB,43,ARG,176.184,53.9,32.306,43.136,,,,,,,27.641,,,,,,,8.393,5.119,,1.635,1.555,,3.061,,,3.061,,,,,,,,,,,1.527,1.577,,,,,118.991,,,, +41,2NWGB,44,LEU,178.369,54.329,41.497,,26.006,23.029,,,,,27.111,,,,,,,9.01,4.934,,1.741,2.171,0.981,0.761,,,,,,,,,,1.786,,,,,,,,,,125.764,,,, +42,2NWGB,45,LYS,,59.34,33.445,29.883,,,42.327,,,,26.938,,,,,,,8.474,3.821,,1.835,1.668,,1.676,,,1.676,,,2.926,2.892,,,,,,,1.24,1.152,,,,,120.489,,,, +43,2NWGB,46,ASN,175.97,55.457,37.507,,,,,,,,,,,,,,,8.657,4.433,,2.907,2.8,,,7.595,6.796,,,,,,,,,,,,,,,,,,,112.4,,, +44,2NWGB,47,ASN,175.461,52.769,39.203,,,,,,,,,,,,,,,7.566,4.654,,2.726,2.955,,,7.458,6.526,,,,,,,,,,,,,,,,,,115.277,109.979,,, +45,2NWGB,48,ASN,174.812,54.491,39.092,,,,,,,,,,,,,,,8.008,4.649,,3.093,2.672,,,7.567,6.871,,,,,,,,,,,,,,,,,,116.416,113.088,,, +46,2NWGB,49,ARG,175.719,57.084,31.785,43.818,,,,,,,27.766,,,,,,,7.918,4.206,,1.678,1.725,,3.178,,,3.097,,,,,,,,,,,1.575,1.575,,,,,120.017,,,, +47,2NWGB,50,GLN,175.697,55.454,30.953,,,,,,,,35.396,,,,,,,8.617,5.212,,1.955,1.843,,,,,,,,,,7.476,6.82,,,,,2.085,2.181,,,,,123.029,,,,111.657 +48,2NWGB,51,VAL,174.561,59.266,35.845,,,,,,,,,21.789,18.876,,,,,9.009,4.747,2.137,,,,,,,,,,,,,,,0.872,,,0.771,,,,,,119.358,,,, +49,2NWGB,52,CYS,174.469,56.377,44.694,,,,,,,,,,,,,,,8.85,5.605,,3.688,2.978,,,,,,,,,,,,,,,,,,,,,,120.834,,,, +50,2NWGB,53,ILE,174.137,59.671,39.603,,13.146,,,,,,,27.463,18.29,,,,,8.656,4.461,1.471,,,0.641,,,,,,,,,,,,,1.259,1.048,0.674,,,,,,122.74,,,, +51,2NWGB,54,ASP,,51.578,42.384,,,,,,,,,,,,,,,7.746,3.65,,2.203,2.627,,,,,,,,,,,,,,,,,,,,,,126.398,,,, +52,2NWGB,55,PRO,176.274,63.546,32.272,50.927,,,,,,,27.303,,,,,,,,3.99,,1.924,1.77,,3.314,,,3.606,,,,,,,,,,,1.778,1.731,,,,,,,,, +53,2NWGB,56,LYS,177.867,56.189,31.68,28.756,,,41.473,,,,25.035,,,,,,,8.054,3.954,,1.68,1.68,,1.61,,,1.61,,,2.94,2.94,,,,,,,1.276,1.276,,,,,115.161,,,, +54,2NWGB,57,LEU,179.221,55.781,41.739,,25.69,23.386,,,,,27.18,,,,,,,7.172,4.021,,1.029,1.226,1.015,0.984,,,,,,,,,,1.758,,,,,,,,,,120.921,,,, +55,2NWGB,58,LYS,179.161,60.318,32.1,29.092,,,42.327,,,,25.042,,,,,,,8.753,3.898,,1.971,1.971,,1.736,,,1.736,,,3.025,3.025,,,,,,,1.553,1.483,,,,,125.449,,,, +56,2NWGB,59,TRP,178.642,58.388,27.954,,128.405,,,,121.713,,,,,123.812,,113.72,121.013,7.889,4.612,,3.601,3.268,7.681,,,,,,10.316,,6.58,,,,,,,,,6.64,,6.942,7.335,113.858,,,130.632, +57,2NWGB,60,ILE,177.104,61.605,36.043,,11.957,,,,,,,27.624,17.769,,,,,6.296,3.627,1.251,,,0.106,,,,,,,,,,,,,0.601,-0.026,0.557,,,,,,123.265,,,, +58,2NWGB,61,GLN,178.933,59.663,27.972,,,,,,,,34.102,,,,,,,7.65,3.811,,2.142,2.142,,,,,,,,,,7.555,6.746,,,,,2.392,2.315,,,,,120.85,,,,112.913 +59,2NWGB,62,GLU,178.539,59.152,29.896,,,,,,,,36.691,,,,,,,8.057,4.081,,2.171,2.069,,,,,,,,,,,,,,,,2.42,2.24,,,,,117.976,,,, +60,2NWGB,63,TYR,178.157,61.281,38.956,,132.955,,,118.329,,,,,,,,,,8.004,4.216,,3.344,3.244,7.056,7.056,,,,,6.782,6.782,,,,,,,,,,,,,,120.743,,,, +61,2NWGB,64,LEU,178.678,57.619,41.868,,23.237,25.887,,,,,26.984,,,,,,,8.46,3.85,,1.895,1.421,0.789,0.77,,,,,,,,,,1.894,,,,,,,,,,119.052,,,, +62,2NWGB,65,GLU,178.447,59.143,29.721,,,,,,,,36.502,,,,,,,7.85,3.974,,2.133,2.063,,,,,,,,,,,,,,,,2.395,2.303,,,,,118.31,,,, +63,2NWGB,66,LYS,177.941,57.82,32.62,29.243,,,42.34,,,,25.342,,,,,,,7.648,4.156,,1.821,1.821,,1.652,,,1.652,,,2.973,2.973,,,,,,,1.425,1.533,,,,,117.638,,,, +64,2NWGB,67,ALA,178.624,53.79,19.082,,,,,,,,,,,,,,,8.004,4.068,1.167,,,,,,,,,,,,,,,,,,,,,,,,121.228,,,, +65,2NWGB,68,LEU,,55.593,42.329,,23.74,,,,,,27.178,,,,,,,7.791,4.274,,1.707,1.561,0.779,0.779,,,,,,,,,,1.707,,,,,,,,,,116.882,,,, +66,2NWGB,69,ASN,174.039,53.434,39.601,,,,,,,,,,,,,,,7.914,4.803,,2.858,2.746,,,7.712,7.074,,,,,,,,,,,,,,,,,,118.309,113.408,,, +67,2NWGB,70,LYS,181.391,57.899,33.781,29.243,,,42.327,,,,24.819,,,,,,,7.694,4.158,,1.824,1.725,,1.659,,,1.659,,,2.948,2.948,,,,,,,1.389,1.389,,,,,126.177,,,, diff --git a/train_model/test_targets/2OCTA.csv b/train_model/test_targets/2OCTA.csv index 780b8cb..45a9821 100644 --- a/train_model/test_targets/2OCTA.csv +++ b/train_model/test_targets/2OCTA.csv @@ -1,98 +1,99 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2OCTA,MET,2,8.4,,176.15,55.67,32.89,121.3 -2OCTA,SER,3,8.2,,,58.46,63.63,116.8 -2OCTA,GLY,4,,,173.31,45.0,, -2OCTA,ALA,5,8.07,,175.85,50.56,18.42,124.11 -2OCTA,PRO,6,,,176.51,62.75,31.97, -2OCTA,SER,7,8.56,,176.48,58.07,65.09,116.38 -2OCTA,ALA,8,8.19,,178.05,52.08,19.43,122.46 -2OCTA,THR,9,8.48,,176.62,63.71,68.75,118.51 -2OCTA,GLN,10,8.85,,172.55,52.46,31.41,127.05 -2OCTA,PRO,11,,,176.13,62.3,31.95, -2OCTA,ALA,12,7.39,,177.4,52.46,19.77,121.23 -2OCTA,THR,13,8.45,,175.7,59.52,72.09,112.0 -2OCTA,ALA,14,8.86,,180.63,55.31,18.12,122.46 -2OCTA,GLU,15,8.02,,177.8,59.09,29.23,118.6 -2OCTA,THR,16,7.29,,177.02,65.02,67.85,116.35 -2OCTA,GLN,17,7.86,,176.24,58.07,28.28,118.08 -2OCTA,HIS,18,7.91,,177.49,59.02,28.45,118.14 -2OCTA,ILE,19,7.75,,176.95,65.52,37.61,119.58 -2OCTA,ALA,20,7.65,,179.22,55.23,16.96,119.19 -2OCTA,ASP,21,9.12,,179.67,57.6,40.36,117.17 -2OCTA,GLN,22,7.71,,177.65,57.99,30.14,117.19 -2OCTA,VAL,23,7.38,,175.77,60.47,32.46,107.9 -2OCTA,ARG,24,7.27,,177.49,60.02,31.02,125.22 -2OCTA,SER,25,8.98,,177.49,61.81,,112.5 -2OCTA,GLN,26,7.44,,178.19,58.6,29.19,121.55 -2OCTA,LEU,27,7.31,,177.8,58.01,41.7,120.66 -2OCTA,GLU,28,8.48,,179.84,59.89,29.66,117.57 -2OCTA,GLU,29,7.89,,179.21,59.02,29.62,118.14 -2OCTA,LYS,30,,,,,, -2OCTA,TYR,31,,,,,, -2OCTA,ASN,32,,,,,, -2OCTA,LYS,33,7.7,,172.71,54.86,35.6,115.13 -2OCTA,LYS,34,7.61,,173.49,53.48,33.26,116.97 -2OCTA,PHE,35,8.86,,174.76,56.7,39.47,124.04 -2OCTA,PRO,36,,,176.53,64.14,31.89, -2OCTA,VAL,37,7.22,,172.41,60.37,35.19,117.07 -2OCTA,PHE,38,8.45,,173.34,58.61,39.81,126.78 -2OCTA,LYS,39,8.08,,175.31,54.32,35.24,124.61 -2OCTA,ALA,40,9.72,,176.62,52.9,18.29,130.58 -2OCTA,VAL,41,9.2,,176.94,63.65,34.72,119.08 -2OCTA,SER,42,7.73,,172.56,57.11,65.01,114.19 -2OCTA,PHE,43,9.51,,172.32,56.66,43.69,116.37 -2OCTA,LYS,44,9.31,,175.61,55.75,38.52,116.69 -2OCTA,SER,45,8.89,,173.35,56.27,66.93,115.58 -2OCTA,GLN,46,8.95,,173.73,54.85,33.29,122.22 -2OCTA,VAL,47,8.85,,175.93,63.74,31.99,129.56 -2OCTA,VAL,48,8.27,,174.9,60.93,31.92,127.8 -2OCTA,ALA,49,8.04,,177.02,52.43,16.58,129.88 -2OCTA,GLY,50,7.48,,172.7,44.1,,106.87 -2OCTA,THR,51,8.5,,172.48,62.25,71.61,116.33 -2OCTA,ASN,52,8.86,,174.04,51.56,41.68,122.46 -2OCTA,TYR,53,9.54,,174.45,57.21,41.31,120.39 -2OCTA,PHE,54,9.21,,175.78,56.67,40.35,122.65 -2OCTA,ILE,55,9.11,,174.98,59.96,43.53,120.6 -2OCTA,LYS,56,8.86,,174.36,55.71,,129.87 -2OCTA,VAL,57,9.45,,174.28,60.47,34.32,129.2 -2OCTA,HIS,58,9.29,,174.83,54.86,34.24,128.32 -2OCTA,VAL,59,8.35,,173.27,45.05,,110.7 -2OCTA,GLY,60,,,172.16,,, -2OCTA,ASP,61,8.73,,176.7,56.29,39.8,119.92 -2OCTA,GLU,62,8.4,,173.27,45.04,49.63,110.89 -2OCTA,ASP,63,8.03,,175.84,,,124.11 -2OCTA,PHE,64,8.12,,174.9,55.33,41.76,118.92 -2OCTA,VAL,65,9.14,,174.9,59.02,35.6,115.72 -2OCTA,HIS,66,9.12,,174.27,52.42,31.48,122.7 -2OCTA,LEU,67,9.82,,175.29,53.89,45.4,121.59 -2OCTA,ARG,68,8.48,,174.04,53.91,31.49,122.07 -2OCTA,VAL,69,9.22,,173.58,60.39,35.24,127.8 -2OCTA,PHE,70,9.24,,173.74,56.68,41.71,126.78 -2OCTA,GLN,71,8.8,,173.65,53.5,32.88,131.97 -2OCTA,SER,72,8.39,,174.37,58.58,64.2,122.56 -2OCTA,LEU,73,8.78,,177.65,54.33,40.76,122.48 -2OCTA,PRO,74,,,178.32,65.57,31.9, -2OCTA,HIS,75,7.75,,177.71,57.62,29.56,112.13 -2OCTA,GLU,76,7.17,,176.24,57.14,30.08,118.44 -2OCTA,ASN,77,,,,,, -2OCTA,LYS,78,,,,,, -2OCTA,SER,79,,,,,, -2OCTA,LEU,80,,,,,, -2OCTA,THR,81,8.05,,172.64,61.31,72.04,116.14 -2OCTA,LEU,82,8.95,,174.21,53.89,42.12,128.51 -2OCTA,SER,83,8.81,,172.55,60.37,63.62,126.93 -2OCTA,ASN,84,8.18,,172.32,51.61,40.29,112.94 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+1,2OCTA,2,MET,176.13,55.6,32.82,,,,,,,,,,,,,,,8.4,,,,,,,,,,,,,,,,,,,,,,,,,,121.51,,,, +2,2OCTA,3,SER,,58.39,63.56,,,,,,,,,,,,,,,8.2,,,,,,,,,,,,,,,,,,,,,,,,,,117.01,,,, +3,2OCTA,4,GLY,173.29,44.93,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +4,2OCTA,5,ALA,175.83,50.49,18.35,,,,,,,,,,,,,,,8.07,,,,,,,,,,,,,,,,,,,,,,,,,,124.32,,,, +5,2OCTA,6,PRO,176.49,62.68,31.9,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +6,2OCTA,7,SER,176.46,58.0,65.02,,,,,,,,,,,,,,,8.56,,,,,,,,,,,,,,,,,,,,,,,,,,116.59,,,, +7,2OCTA,8,ALA,178.03,52.01,19.36,,,,,,,,,,,,,,,8.19,,,,,,,,,,,,,,,,,,,,,,,,,,122.67,,,, +8,2OCTA,9,THR,176.6,63.64,68.68,,,,,,,,,,,,,,,8.48,,,,,,,,,,,,,,,,,,,,,,,,,,118.72,,,, +9,2OCTA,10,GLN,172.53,52.39,31.34,,,,,,,,,,,,,,,8.85,,,,,,,,,,,,,,,,,,,,,,,,,,127.26,,,, +10,2OCTA,11,PRO,176.11,62.23,31.88,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +11,2OCTA,12,ALA,177.38,52.39,19.7,,,,,,,,,,,,,,,7.39,,,,,,,,,,,,,,,,,,,,,,,,,,121.44,,,, 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+34,2OCTA,35,PHE,174.74,56.63,39.4,,,,,,,,,,,,,,,8.86,,,,,,,,,,,,,,,,,,,,,,,,,,124.25,,,, +35,2OCTA,36,PRO,176.51,64.07,31.82,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +36,2OCTA,37,VAL,172.39,60.3,35.12,,,,,,,,,,,,,,,7.22,,,,,,,,,,,,,,,,,,,,,,,,,,117.28,,,, +37,2OCTA,38,PHE,173.32,58.54,39.74,,,,,,,,,,,,,,,8.45,,,,,,,,,,,,,,,,,,,,,,,,,,126.99,,,, +38,2OCTA,39,LYS,175.29,54.25,35.17,,,,,,,,,,,,,,,8.08,,,,,,,,,,,,,,,,,,,,,,,,,,124.82,,,, +39,2OCTA,40,ALA,176.6,52.83,18.22,,,,,,,,,,,,,,,9.72,,,,,,,,,,,,,,,,,,,,,,,,,,130.79,,,, +40,2OCTA,41,VAL,176.92,63.58,34.65,,,,,,,,,,,,,,,9.2,,,,,,,,,,,,,,,,,,,,,,,,,,119.29,,,, +41,2OCTA,42,SER,172.54,57.04,64.94,,,,,,,,,,,,,,,7.73,,,,,,,,,,,,,,,,,,,,,,,,,,114.4,,,, +42,2OCTA,43,PHE,172.3,56.59,43.62,,,,,,,,,,,,,,,9.51,,,,,,,,,,,,,,,,,,,,,,,,,,116.58,,,, +43,2OCTA,44,LYS,175.59,55.68,38.45,,,,,,,,,,,,,,,9.31,,,,,,,,,,,,,,,,,,,,,,,,,,116.9,,,, +44,2OCTA,45,SER,173.33,56.2,66.86,,,,,,,,,,,,,,,8.89,,,,,,,,,,,,,,,,,,,,,,,,,,115.79,,,, +45,2OCTA,46,GLN,173.71,54.78,33.22,,,,,,,,,,,,,,,8.95,,,,,,,,,,,,,,,,,,,,,,,,,,122.43,,,, +46,2OCTA,47,VAL,175.91,63.67,31.92,,,,,,,,,,,,,,,8.85,,,,,,,,,,,,,,,,,,,,,,,,,,129.77,,,, +47,2OCTA,48,VAL,174.88,60.86,31.85,,,,,,,,,,,,,,,8.27,,,,,,,,,,,,,,,,,,,,,,,,,,128.01,,,, +48,2OCTA,49,ALA,177.0,52.36,16.51,,,,,,,,,,,,,,,8.04,,,,,,,,,,,,,,,,,,,,,,,,,,130.09,,,, +49,2OCTA,50,GLY,172.68,44.03,,,,,,,,,,,,,,,,7.48,,,,,,,,,,,,,,,,,,,,,,,,,,107.08,,,, +50,2OCTA,51,THR,172.46,62.18,71.54,,,,,,,,,,,,,,,8.5,,,,,,,,,,,,,,,,,,,,,,,,,,116.54,,,, +51,2OCTA,52,ASN,174.02,51.49,41.61,,,,,,,,,,,,,,,8.86,,,,,,,,,,,,,,,,,,,,,,,,,,122.67,,,, +52,2OCTA,53,TYR,174.43,57.14,41.24,,,,,,,,,,,,,,,9.54,,,,,,,,,,,,,,,,,,,,,,,,,,120.6,,,, +53,2OCTA,54,PHE,175.76,56.6,40.28,,,,,,,,,,,,,,,9.21,,,,,,,,,,,,,,,,,,,,,,,,,,122.86,,,, +54,2OCTA,55,ILE,174.96,59.89,43.46,,,,,,,,,,,,,,,9.11,,,,,,,,,,,,,,,,,,,,,,,,,,120.81,,,, +55,2OCTA,56,LYS,174.34,55.64,,,,,,,,,,,,,,,,8.86,,,,,,,,,,,,,,,,,,,,,,,,,,130.08,,,, +56,2OCTA,57,VAL,174.26,60.4,34.25,,,,,,,,,,,,,,,9.45,,,,,,,,,,,,,,,,,,,,,,,,,,129.41,,,, +57,2OCTA,58,HIS,174.81,54.79,34.17,,,,,,,,,,,,,,,9.29,,,,,,,,,,,,,,,,,,,,,,,,,,128.53,,,, +58,2OCTA,59,VAL,173.25,44.98,,,,,,,,,,,,,,,,8.35,,,,,,,,,,,,,,,,,,,,,,,,,,110.91,,,, +59,2OCTA,60,GLY,172.14,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +60,2OCTA,61,ASP,176.68,56.22,39.73,,,,,,,,,,,,,,,8.73,,,,,,,,,,,,,,,,,,,,,,,,,,120.13,,,, +61,2OCTA,62,GLU,173.25,44.97,49.56,,,,,,,,,,,,,,,8.4,,,,,,,,,,,,,,,,,,,,,,,,,,111.1,,,, +62,2OCTA,63,ASP,175.82,,,,,,,,,,,,,,,,,8.03,,,,,,,,,,,,,,,,,,,,,,,,,,124.32,,,, +63,2OCTA,64,PHE,174.88,55.26,41.69,,,,,,,,,,,,,,,8.12,,,,,,,,,,,,,,,,,,,,,,,,,,119.13,,,, +64,2OCTA,65,VAL,174.88,58.95,35.53,,,,,,,,,,,,,,,9.14,,,,,,,,,,,,,,,,,,,,,,,,,,115.93,,,, +65,2OCTA,66,HIS,174.25,52.35,31.41,,,,,,,,,,,,,,,9.12,,,,,,,,,,,,,,,,,,,,,,,,,,122.91,,,, +66,2OCTA,67,LEU,175.27,53.82,45.33,,,,,,,,,,,,,,,9.82,,,,,,,,,,,,,,,,,,,,,,,,,,121.8,,,, +67,2OCTA,68,ARG,174.02,53.84,31.42,,,,,,,,,,,,,,,8.48,,,,,,,,,,,,,,,,,,,,,,,,,,122.28,,,, +68,2OCTA,69,VAL,173.56,60.32,35.17,,,,,,,,,,,,,,,9.22,,,,,,,,,,,,,,,,,,,,,,,,,,128.01,,,, +69,2OCTA,70,PHE,173.72,56.61,41.64,,,,,,,,,,,,,,,9.24,,,,,,,,,,,,,,,,,,,,,,,,,,126.99,,,, +70,2OCTA,71,GLN,173.63,53.43,32.81,,,,,,,,,,,,,,,8.8,,,,,,,,,,,,,,,,,,,,,,,,,,132.18,,,, +71,2OCTA,72,SER,174.35,58.51,64.13,,,,,,,,,,,,,,,8.39,,,,,,,,,,,,,,,,,,,,,,,,,,122.77,,,, +72,2OCTA,73,LEU,177.63,54.26,40.69,,,,,,,,,,,,,,,8.78,,,,,,,,,,,,,,,,,,,,,,,,,,122.69,,,, +73,2OCTA,74,PRO,178.3,65.5,31.83,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +74,2OCTA,75,HIS,177.69,57.55,29.49,,,,,,,,,,,,,,,7.75,,,,,,,,,,,,,,,,,,,,,,,,,,112.34,,,, +75,2OCTA,76,GLU,176.22,57.07,30.01,,,,,,,,,,,,,,,7.17,,,,,,,,,,,,,,,,,,,,,,,,,,118.65,,,, +76,2OCTA,77,ASN,174.03,53.78,37.5,,,,,,,,,,,,,,,7.64,,,,,,,,,,,,,,,,,,,,,,,,,,115.45,,,, +77,2OCTA,78,LYS,174.73,53.29,33.81,,,,,,,,,,,,,,,7.85,,,,,,,,,,,,,,,,,,,,,,,,,,118.99,,,, +78,2OCTA,79,PRO,174.7,58.43,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +79,2OCTA,80,LEU,177.31,57.98,39.29,,,,,,,,,,,,,,,6.39,,,,,,,,,,,,,,,,,,,,,,,,,,128.84,,,, +80,2OCTA,81,THR,172.62,61.24,71.97,,,,,,,,,,,,,,,8.05,,,,,,,,,,,,,,,,,,,,,,,,,,116.35,,,, +81,2OCTA,82,LEU,174.19,53.82,42.05,,,,,,,,,,,,,,,8.95,,,,,,,,,,,,,,,,,,,,,,,,,,128.72,,,, +82,2OCTA,83,SER,172.53,60.3,63.55,,,,,,,,,,,,,,,8.81,,,,,,,,,,,,,,,,,,,,,,,,,,127.14,,,, +83,2OCTA,84,ASN,172.3,51.54,40.22,,,,,,,,,,,,,,,8.18,,,,,,,,,,,,,,,,,,,,,,,,,,113.15,,,, +84,2OCTA,85,TYR,172.53,57.45,40.33,,,,,,,,,,,,,,,8.67,,,,,,,,,,,,,,,,,,,,,,,,,,115.44,,,, +85,2OCTA,86,GLN,175.83,53.84,32.77,,,,,,,,,,,,,,,9.18,,,,,,,,,,,,,,,,,,,,,,,,,,117.24,,,, +86,2OCTA,87,THR,173.01,59.81,70.15,,,,,,,,,,,,,,,8.49,,,,,,,,,,,,,,,,,,,,,,,,,,112.32,,,, +87,2OCTA,88,ASN,174.97,54.2,36.92,,,,,,,,,,,,,,,9.34,,,,,,,,,,,,,,,,,,,,,,,,,,114.39,,,, +88,2OCTA,89,LYS,174.97,51.88,31.42,,,,,,,,,,,,,,,7.62,,,,,,,,,,,,,,,,,,,,,,,,,,114.51,,,, +89,2OCTA,90,ALA,179.49,49.56,22.08,,,,,,,,,,,,,,,8.82,,,,,,,,,,,,,,,,,,,,,,,,,,124.03,,,, +90,2OCTA,91,LYS,177.38,59.83,32.78,,,,,,,,,,,,,,,9.04,,,,,,,,,,,,,,,,,,,,,,,,,,124.99,,,, +91,2OCTA,92,HIS,175.75,55.19,29.54,,,,,,,,,,,,,,,7.71,,,,,,,,,,,,,,,,,,,,,,,,,,110.34,,,, +92,2OCTA,93,ASP,177.86,55.2,40.72,,,,,,,,,,,,,,,6.65,,,,,,,,,,,,,,,,,,,,,,,,,,120.19,,,, +93,2OCTA,94,GLU,176.6,56.15,30.45,,,,,,,,,,,,,,,9.07,,,,,,,,,,,,,,,,,,,,,,,,,,126.52,,,, +94,2OCTA,95,LEU,174.65,53.83,41.73,,,,,,,,,,,,,,,8.62,,,,,,,,,,,,,,,,,,,,,,,,,,126.91,,,, +95,2OCTA,96,THR,176.68,59.94,70.14,,,,,,,,,,,,,,,7.61,,,,,,,,,,,,,,,,,,,,,,,,,,117.18,,,, +96,2OCTA,97,TYR,174.72,58.4,37.98,,,,,,,,,,,,,,,7.86,,,,,,,,,,,,,,,,,,,,,,,,,,119.9,,,, +97,2OCTA,98,PHE,177.39,57.97,39.29,,,,,,,,,,,,,,,6.42,,,,,,,,,,,,,,,,,,,,,,,,,,128.55,,,, diff --git a/train_model/test_targets/2OW9B.csv b/train_model/test_targets/2OW9B.csv index 8163782..1183269 100644 --- a/train_model/test_targets/2OW9B.csv +++ b/train_model/test_targets/2OW9B.csv @@ -1,167 +1,155 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2OW9B,TYR,83,,4.32,171.92,55.59,38.1, -2OW9B,ASN,84,9.8,5.07,173.53,53.41,43.31,118.73 -2OW9B,VAL,85,8.4,4.75,176.58,59.83,32.54,115.26 -2OW9B,PHE,86,8.04,4.32,,58.67,43.31,121.21 -2OW9B,PRO,87,,4.41,177.42,64.34,31.71, -2OW9B,ARG,88,8.48,4.0,176.04,57.71,28.08,115.87 -2OW9B,THR,89,8.41,3.87,174.04,62.63,67.47,114.13 -2OW9B,LEU,90,6.89,4.29,176.01,54.71,42.23,122.47 -2OW9B,LYS,91,7.85,4.5,175.79,55.03,34.61,116.4 -2OW9B,TRP,92,8.2,4.6,,57.93,30.42,122.58 -2OW9B,SER,93,,4.65,173.04,58.45,63.53, -2OW9B,LYS,94,7.52,4.75,173.71,54.09,34.54,118.83 -2OW9B,MET,95,8.19,4.5,174.63,54.32,33.95,113.75 -2OW9B,ASN,96,7.36,4.87,173.61,51.81,37.94,115.59 -2OW9B,LEU,97,8.05,4.53,177.48,53.22,44.86,124.41 -2OW9B,THR,98,9.39,5.57,174.43,58.13,72.95,112.25 -2OW9B,TYR,99,8.65,5.64,172.25,54.82,42.58,117.28 -2OW9B,ARG,100,8.24,4.54,173.74,55.1,34.34,119.15 -2OW9B,ILE,101,8.83,4.17,175.15,61.32,37.44,128.4 -2OW9B,VAL,102,9.66,3.48,175.72,66.5,32.26,129.98 -2OW9B,ASN,103,7.78,4.71,182.2,51.34,39.19,115.33 -2OW9B,TYR,104,8.16,4.45,175.6,57.63,41.23,111.51 -2OW9B,THR,105,7.61,4.98,,55.21,67.51,110.55 -2OW9B,PRO,106,,4.75,177.62,63.2,31.72, -2OW9B,ASP,107,8.94,4.17,175.77,55.99,41.75,121.63 -2OW9B,MET,108,7.24,4.76,175.0,53.49,40.62,114.09 -2OW9B,THR,109,8.58,4.44,,61.59,70.43,110.1 -2OW9B,HIS,110,,4.26,178.0,58.77,28.38, -2OW9B,SER,111,8.59,4.38,177.52,61.31,62.56,112.29 -2OW9B,GLU,112,7.72,4.02,180.09,59.54,30.35,121.6 -2OW9B,VAL,113,8.09,3.23,176.93,66.89,32.03,122.31 -2OW9B,GLU,114,8.51,4.01,180.23,59.91,29.15,117.3 -2OW9B,LYS,115,8.44,4.09,178.51,59.35,32.86,119.59 -2OW9B,ALA,116,7.84,4.2,180.26,55.63,17.66,122.36 -2OW9B,PHE,117,7.93,4.68,177.48,58.78,37.19,113.6 -2OW9B,LYS,118,8.49,4.18,180.23,60.82,33.03,119.81 -2OW9B,LYS,119,8.44,4.08,178.89,59.79,32.8,119.59 -2OW9B,ALA,120,8.38,4.25,178.5,55.73,19.35,123.15 -2OW9B,PHE,121,8.12,4.22,178.62,63.06,38.84,114.11 -2OW9B,LYS,122,7.85,4.62,177.7,58.35,32.83,120.63 -2OW9B,VAL,123,7.35,3.96,177.05,65.08,31.24,112.71 -2OW9B,TRP,124,6.86,4.92,180.83,57.75,30.92,116.02 -2OW9B,SER,125,9.17,4.39,176.91,61.52,63.34,117.24 -2OW9B,ASP,126,8.68,4.76,178.22,56.83,41.14,120.38 -2OW9B,VAL,127,7.15,5.01,174.01,60.4,32.58,107.54 -2OW9B,THR,128,7.4,5.67,174.05,60.47,72.41,109.01 -2OW9B,PRO,129,,4.93,176.88,62.32,31.05, -2OW9B,LEU,130,7.24,4.32,176.78,55.28,43.74,117.04 -2OW9B,ASN,131,8.18,4.74,172.32,52.18,42.82,117.63 -2OW9B,PHE,132,8.37,5.2,175.82,56.63,41.6,118.71 -2OW9B,THR,133,8.52,4.44,171.99,61.56,71.48,119.93 -2OW9B,ARG,134,8.52,3.34,175.48,55.3,30.95,128.29 -2OW9B,LEU,135,8.98,4.68,,52.99,44.23,126.83 -2OW9B,HIS,136,,4.46,174.22,57.39,31.55, -2OW9B,ASP,137,7.68,4.62,174.88,52.53,43.9,116.78 -2OW9B,GLY,138,8.32,,173.05,44.49,,106.63 -2OW9B,ILE,139,8.22,4.16,175.21,60.47,37.39,118.7 -2OW9B,ALA,140,7.94,4.54,177.18,49.08,22.68,131.26 -2OW9B,ASP,141,8.32,4.41,177.63,58.61,41.19,120.93 -2OW9B,ILE,142,8.85,4.17,174.38,61.24,39.11,123.67 -2OW9B,MET,143,7.48,4.95,176.95,53.85,32.86,126.74 -2OW9B,ILE,144,9.09,5.42,174.61,60.83,40.7,127.86 -2OW9B,SER,145,8.82,5.17,172.57,56.84,66.6,117.54 -2OW9B,PHE,146,9.93,5.54,177.4,56.34,41.87,120.5 -2OW9B,GLY,147,9.03,,182.67,44.52,,109.32 -2OW9B,ILE,148,8.43,4.81,174.63,59.71,42.21,116.26 -2OW9B,LYS,149,9.85,3.85,177.87,57.37,30.3,121.33 -2OW9B,GLU,150,8.18,4.31,174.97,57.76,28.51,127.54 -2OW9B,HIS,151,,,,,, -2OW9B,GLY,152,,,,,, -2OW9B,ASP,153,,,,,, -2OW9B,PHE,154,,,,,, -2OW9B,TYR,155,,,,,, -2OW9B,PRO,156,,4.37,178.57,63.05,31.57, -2OW9B,PHE,157,7.97,4.79,176.09,56.88,38.15,118.06 -2OW9B,ASP,158,8.35,4.74,177.58,53.41,41.94,115.89 -2OW9B,GLY,159,8.68,,,43.97,,109.82 -2OW9B,PRO,160,,4.05,,63.91,31.71, -2OW9B,SER,161,13.02,3.56,174.6,58.44,63.09,124.53 -2OW9B,GLY,162,8.36,,173.81,46.35,,111.27 -2OW9B,LEU,163,10.06,3.71,177.52,56.44,41.27,129.92 -2OW9B,LEU,164,7.98,4.3,175.73,55.86,43.67,127.36 -2OW9B,ALA,165,6.78,4.54,175.17,51.23,22.0,114.04 -2OW9B,HIS,166,8.98,5.14,171.58,54.08,31.3,116.43 -2OW9B,ALA,167,8.32,5.08,176.77,50.26,23.34,120.93 -2OW9B,PHE,168,8.1,4.64,,54.85,41.11,120.65 -2OW9B,PRO,169,,,,,, -2OW9B,PRO,170,,3.11,174.7,64.19,31.68, -2OW9B,GLY,171,5.57,,,44.18,,106.68 -2OW9B,PRO,172,,,,,, -2OW9B,ASN,173,,,,,, -2OW9B,TYR,174,,4.51,175.25,59.14,35.98, -2OW9B,GLY,175,7.82,,175.26,47.25,,105.17 -2OW9B,GLY,176,8.02,,171.92,46.82,,119.65 -2OW9B,ASP,177,8.6,4.61,173.49,55.99,40.19,122.52 -2OW9B,ALA,178,7.9,4.97,174.93,51.0,22.73,118.19 -2OW9B,HIS,179,9.05,5.93,173.85,50.81,34.72,120.75 -2OW9B,PHE,180,8.82,4.22,174.14,56.93,42.04,121.75 -2OW9B,ASP,181,8.03,3.88,179.4,53.89,40.97,122.74 -2OW9B,ASP,182,10.2,5.58,179.7,53.39,40.9,128.76 -2OW9B,ASP,183,9.35,4.98,177.98,56.58,39.07,123.62 -2OW9B,GLU,184,7.34,4.78,177.69,53.12,27.04,114.67 -2OW9B,THR,185,8.14,4.33,172.35,61.65,68.77,121.91 -2OW9B,TRP,186,9.59,5.26,176.55,56.11,31.14,131.89 -2OW9B,THR,187,8.78,4.96,174.61,59.99,71.42,112.99 -2OW9B,SER,188,8.6,4.93,175.14,57.65,63.95,115.48 -2OW9B,SER,189,8.97,4.95,172.98,56.95,65.03,120.99 -2OW9B,SER,190,,4.02,175.01,58.0,64.0, -2OW9B,LYS,191,7.84,4.3,175.35,55.55,32.1,124.51 -2OW9B,GLY,192,7.91,,173.49,44.86,,109.67 -2OW9B,TYR,193,8.32,4.05,173.98,58.33,40.41,121.94 -2OW9B,ASN,194,8.52,4.96,175.26,54.51,40.87,123.39 -2OW9B,LEU,195,8.68,4.34,176.86,58.2,41.9,129.54 -2OW9B,PHE,196,8.56,4.01,175.17,60.59,37.55,118.24 -2OW9B,LEU,197,8.12,3.19,179.05,57.79,43.36,120.15 -2OW9B,VAL,198,7.8,4.13,178.79,65.87,32.05,115.33 -2OW9B,ALA,199,9.34,3.54,176.96,55.27,17.76,121.82 -2OW9B,ALA,200,8.6,3.81,180.03,56.6,17.09,118.75 -2OW9B,HIS,201,7.53,4.6,176.69,58.86,28.75,117.61 -2OW9B,GLU,202,9.19,3.99,178.35,58.83,28.03,117.85 -2OW9B,PHE,203,9.12,4.86,177.82,55.76,36.03,116.68 -2OW9B,GLY,204,7.81,,177.69,48.5,,108.68 -2OW9B,HIS,205,7.32,5.54,179.69,57.62,28.19,121.49 -2OW9B,SER,206,9.0,4.72,175.63,63.1,,116.73 -2OW9B,LEU,207,7.6,4.67,178.27,55.09,43.57,114.49 -2OW9B,GLY,208,8.4,,172.99,45.18,,107.92 -2OW9B,LEU,209,8.9,4.68,175.61,54.56,41.94,120.44 -2OW9B,ASP,210,8.23,4.04,175.15,50.33,42.52,123.18 -2OW9B,HIS,211,9.06,5.0,175.73,57.3,29.07,116.78 -2OW9B,SER,212,6.99,4.21,175.26,56.46,64.36,115.49 -2OW9B,LYS,213,8.51,4.62,176.01,56.17,32.52,122.04 -2OW9B,ASP,214,8.86,4.75,174.38,51.32,41.31,124.42 -2OW9B,PRO,215,,4.17,171.99,62.59,31.69, -2OW9B,GLY,216,8.52,,173.65,44.51,,106.12 -2OW9B,ALA,217,8.05,4.61,177.49,52.0,20.05,124.52 -2OW9B,LEU,218,12.17,4.54,181.53,58.06,42.09,132.56 -2OW9B,MET,219,9.09,4.63,177.88,53.2,27.17,114.1 -2OW9B,PHE,220,8.06,4.89,177.09,57.35,40.08,127.83 -2OW9B,PRO,221,,3.65,172.84,63.27,27.56, -2OW9B,ILE,222,7.52,4.64,175.63,60.06,40.6,118.62 -2OW9B,TYR,223,9.21,4.92,174.69,59.08,38.76,127.2 -2OW9B,THR,224,8.81,4.26,172.35,61.29,70.81,125.99 -2OW9B,TYR,225,8.51,4.31,175.53,58.74,39.38,125.79 -2OW9B,THR,226,,4.24,174.54,61.31,69.74, -2OW9B,GLY,227,7.24,,174.42,45.79,,109.95 -2OW9B,LYS,228,7.7,4.32,177.01,56.5,33.01,119.87 -2OW9B,SER,229,,,,,, -2OW9B,HIS,230,,,,,, -2OW9B,PHE,231,,4.31,174.25,59.27,40.27, -2OW9B,MET,232,7.25,4.37,174.01,53.45,34.68,126.66 -2OW9B,LEU,233,8.4,4.14,174.43,53.33,42.95,127.0 -2OW9B,PRO,234,,4.36,176.41,62.9,33.17, -2OW9B,ASP,235,8.4,4.33,178.23,57.96,41.25,120.46 -2OW9B,ASP,236,8.9,4.43,177.52,58.82,43.84,116.57 -2OW9B,ASP,237,7.15,4.81,178.81,56.53,43.65,114.32 -2OW9B,VAL,238,7.95,3.58,178.31,66.96,31.79,119.13 -2OW9B,GLN,239,8.72,3.9,180.08,58.62,28.13,116.86 -2OW9B,GLY,240,8.28,,176.56,46.66,,108.32 -2OW9B,ILE,241,9.02,4.42,178.66,61.19,38.71,125.1 -2OW9B,GLN,242,8.57,4.23,179.64,58.41,26.87,122.14 -2OW9B,SER,243,7.95,4.27,175.23,61.77,61.11,119.43 -2OW9B,LEU,244,6.78,4.21,177.89,56.49,44.62,120.64 -2OW9B,TYR,245,7.65,4.79,175.98,58.89,41.19,113.75 -2OW9B,GLY,246,8.35,,180.55,44.49,,109.32 -2OW9B,PRO,247,,,,,, -2OW9B,GLY,248,,,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,2OW9B,1,TYR,171.71,55.58,38.09,,129.7,,,,,,,,,,,,,,4.32,,3.09,3.32,6.84,,,,,,,,,,,,,,,,,,,,,,,,, +1,2OW9B,2,ASN,173.32,53.4,43.3,,,,,,,,,,,,,,,9.8,5.07,,,2.5,,,,,,,,,,,,,,,,,,,,,,118.95,,,, +2,2OW9B,3,VAL,176.37,59.82,32.53,,,,,,,,,19.0,18.6,,,,,8.4,4.745,2.76,,,,,,,,,,,,,,,1.27,,,1.04,,,,,,115.48,,,, +3,2OW9B,4,PHE,,58.66,43.3,,,,,,,,,,,,,,,8.04,4.32,,,3.87,7.27,,,,,,,,,,,,,,,,,,,,,121.43,,,, +4,2OW9B,5,PRO,177.21,64.33,31.7,49.3,,,,,,,28.1,,,,,,,,4.41,,2.38,1.93,,3.48,,,3.7,,,,,,,,,,,,2.19,,,,,,,,, +5,2OW9B,6,ARG,175.83,57.7,28.07,43.4,,,,,,,32.9,,,,,,,8.48,3.995,,,1.63,,,,,3.25,,,,,,,,,,,,1.64,,,,,116.09,,,, +6,2OW9B,7,THR,173.83,62.62,67.46,,,,,,,,,,22.7,,,,,8.41,3.865,4.32,,,,,,,,,,,,,,,,,,1.24,,,,,,114.35,,,, +7,2OW9B,8,LEU,175.8,54.7,42.22,,25.7,22.7,,,,,26.5,,,,,,,6.89,4.29,,1.36,1.62,0.82,0.82,,,,,,,,,,1.71,,,,,,,,,,122.69,,,, +8,2OW9B,9,LYS,175.58,55.02,34.6,29.7,,,42.0,,,,22.9,,,,,,,7.85,4.505,,,1.84,,1.47,,,1.56,,,,2.96,,,,,,,1.19,1.47,,,,,116.62,,,, +9,2OW9B,10,TRP,,57.92,30.41,,,,,,121.6,,,,,124.9,,112.6,121.7,8.2,4.6,,3.29,3.61,7.37,,,,,,10.73,,7.88,,,,,,,,,7.53,,7.4,7.09,122.8,,,128.77, +10,2OW9B,11,SER,172.83,58.44,63.52,,,,,,,,,,,,,,,,4.65,,4.08,4.21,,,,,,,,,,,,,,,,,,,,,,,,,, +11,2OW9B,12,LYS,173.5,54.085,34.53,29.7,,,42.4,,,,23.6,,,,,,,7.52,4.745,,2.89,1.93,,1.75,,,1.96,,,,2.99,,,,,,,1.28,1.44,,,,,119.05,,,, +12,2OW9B,13,MET,174.42,54.315,33.94,,,,19.0,,,,33.3,,,,,,,8.19,4.505,,1.9,2.11,,,,,,2.2,,,,,,,,,,2.54,2.77,,,,,113.97,,,, +13,2OW9B,14,ASN,173.4,51.8,37.93,,,,,,,,,,,,,,,7.36,4.87,,2.57,2.63,,,,,,,,,,,,,,,,,,,,,,115.81,,,, +14,2OW9B,15,LEU,177.27,53.215,44.85,,25.0,23.2,,,,,27.7,,,,,,,8.05,4.53,,1.26,0.84,0.01,-0.18,,,,,,,,,,0.89,,,,,,,,,,124.63,,,, 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+126,2OW9B,135,ALA,177.28,51.99,20.04,,,,,,,,,,,,,,,8.05,4.61,1.96,,,,,,,,,,,,,,,,,,,,,,,,124.74,,,, +127,2OW9B,136,LEU,181.32,58.05,42.08,,22.7,27.4,,,,,27.8,,,,,,,12.17,4.54,,1.63,1.95,1.28,0.9,,,,,,,,,,1.79,,,,,,,,,,132.78,,,, +128,2OW9B,137,MET,177.67,53.195,27.16,,,,11.5,,,,30.6,,,,,,,9.09,4.635,,2.31,2.61,,,,,,0.56,,,,,,,,,,3.29,2.74,,,,,114.32,,,, +129,2OW9B,138,PHE,176.88,57.34,40.07,,133.2,,,130.1,,,,,,,128.6,,,8.06,4.89,,1.99,3.19,7.22,,,,,,6.76,,,,,,,,,,,,6.92,,,128.05,,,, +130,2OW9B,139,PRO,172.63,63.26,27.55,,,,,,,,,,,,,,,,3.65,,0.2,0.78,,,,,,,,,,,,,,,,,,,,,,,,,, +131,2OW9B,140,ILE,175.42,60.055,40.59,,12.3,,,,,,,28.3,17.5,,,,,7.52,4.64,2.0,,,0.98,,,,,,,,,,,,,1.24,1.56,1.07,,,,,,118.84,,,, +132,2OW9B,141,TYR,174.48,59.075,38.75,,133.9,,,118.1,,,,,,,,,,9.21,4.915,,2.83,3.3,7.13,,,,,,7.04,,,,,,,,,,,,,,,127.42,,,, +133,2OW9B,142,THR,172.14,61.285,70.8,,,,,,,,,,21.2,,,,,8.81,4.265,4.03,,,,,,,,,,,,,,,,,,1.19,,,,,,126.21,,,, +134,2OW9B,143,TYR,175.32,58.73,39.37,,133.0,,,118.2,,,,,,,,,,8.51,4.31,,,2.94,7.18,,,,,,6.83,,,,,,,,,,,,,,,126.01,,,, +135,2OW9B,144,THR,174.33,61.3,69.73,,,,,,,,,,21.1,,,,,,4.24,4.21,,,,,,,,,,,,,,,,,,1.24,,,,,,,,,, +136,2OW9B,145,GLY,174.21,45.785,,,,,,,,,,,,,,,,7.24,3.8449999999999998,,,,,,,,,,,,,,,,,,,,,,,,,110.17,,,, +137,2OW9B,146,LYS,176.8,56.49,33.0,29.0,,,41.9,,,,24.8,,,,,,,7.7,4.32,,1.76,1.91,,,,,1.74,,,,3.05,,,,,,,,1.46,,,,,120.09,,,, +138,2OW9B,149,PHE,174.04,59.26,40.26,,132.0,,,131.0,,,,,,,,,,,4.31,,2.94,3.16,7.25,,,,,,7.22,,,,,,,,,,,,,,,,,,, +139,2OW9B,150,MET,173.8,53.44,34.67,,,,,,,,31.5,,,,,,,7.25,4.37,,1.69,1.85,,,,,,,,,,,,,,,,,2.37,,,,,126.88,,,, +140,2OW9B,151,LEU,174.22,53.32,42.94,,25.8,25.8,,,,,25.0,,,,,,,8.4,4.14,,1.34,1.66,0.82,0.48,,,,,,,,,,0.42,,,,,,,,,,127.22,,,, +141,2OW9B,152,PRO,176.2,62.89,33.16,51.0,,,,,,,28.7,,,,,,,,4.36,,1.93,2.32,,,,,,,,,,,,,,,,,,,,,,,,,, +142,2OW9B,153,ASP,178.02,57.95,41.24,,,,,,,,,,,,,,,8.4,4.33,,,2.69,,,,,,,,,,,,,,,,,,,,,,120.68,,,, +143,2OW9B,154,ASP,177.31,58.815,43.83,,,,,,,,,,,,,,,8.9,4.43,,2.37,3.04,,,,,,,,,,,,,,,,,,,,,,116.79,,,, +144,2OW9B,155,ASP,178.6,56.525,43.64,,,,,,,,,,,,,,,7.15,4.81,,2.92,2.79,,,,,,,,,,,,,,,,,,,,,,114.54,,,, +145,2OW9B,156,VAL,178.1,66.955,31.78,,,,,,,,,23.3,21.3,,,,,7.95,3.575,2.3,,,,,,,,,,,,,,,1.1,,,0.95,,,,,,119.35,,,, +146,2OW9B,157,GLN,179.87,58.615,28.12,,,,,,,,34.3,,,,,,,8.72,3.905,,,2.2,,,,,,,,,,,,,,,,2.52,2.7,,,,,117.08,,,, +147,2OW9B,158,GLY,176.35,46.65,,,,,,,,,,,,,,,,8.28,2.425,,,,,,,,,,,,,,,,,,,,,,,,,108.54,,,, +148,2OW9B,159,ILE,178.45,61.185,38.7,,15.4,,,,,,,30.6,21.1,,,,,9.02,4.415,2.35,,,1.04,,,,,,,,,,,,,1.83,2.07,1.63,,,,,,125.32,,,, +149,2OW9B,160,GLN,179.43,58.4,26.86,,,,,,,,34.6,,,,,,,8.57,4.23,,2.18,1.78,,,,,,,,,,,,,,,,,,,,,,122.36,,,, +150,2OW9B,161,SER,175.02,61.765,61.1,,,,,,,,,,,,,,,7.95,4.27,,4.01,4.01,,,,,,,,,,,,,,,,,,,,,,119.65,,,, +151,2OW9B,162,LEU,177.68,56.485,44.61,,23.2,25.9,,,,,25.3,,,,,,,6.78,4.205,,0.39,1.84,0.8,1.0,,,,,,,,,,1.6,,,,,,,,,,120.86,,,, +152,2OW9B,163,TYR,175.77,58.88,41.18,,134.2,,,117.9,,,,,,,,,,7.65,4.79,,2.76,3.49,7.39,,,,,,7.42,,,,,,,,,,,,,,,113.97,,,, +153,2OW9B,164,GLY,180.34,44.48,,,,,,,,,,,,,,,,8.35,4.21,,,,,,,,,,,,,,,,,,,,,,,,,109.54,,,, diff --git a/train_model/test_targets/2PF5A.csv b/train_model/test_targets/2PF5A.csv index 998f0e3..dc466c3 100644 --- a/train_model/test_targets/2PF5A.csv +++ b/train_model/test_targets/2PF5A.csv @@ -1,89 +1,99 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2PF5A,GLY,1,,,169.69,43.730000000000004,, -2PF5A,VAL,2,8.475,5.255,174.655,60.735,33.485,122.875 -2PF5A,TYR,3,8.774999999999999,4.99,172.60000000000002,56.224999999999994,40.459999999999994,120.425 -2PF5A,HIS,4,9.325,4.925000000000001,173.2,54.67,32.515,121.4 -2PF5A,ARG,5,8.785,4.619999999999999,172.95499999999998,53.370000000000005,34.14,128.68 -2PF5A,GLU,6,8.184999999999999,4.5,176.595,53.44,33.44,121.02000000000001 -2PF5A,ALA,7,8.835,4.234999999999999,178.56,52.370000000000005,20.3,123.57499999999999 -2PF5A,ARG,8,8.965,4.015000000000001,177.51999999999998,58.83,29.575,122.495 -2PF5A,SER,9,7.484999999999999,4.29,174.57,58.225,63.19,107.325 -2PF5A,GLY,10,7.425000000000001,,171.59500000000003,44.185,,109.64 -2PF5A,LYS,11,8.004999999999999,4.029999999999999,176.06,57.465,34.08,121.235 -2PF5A,TYR,12,9.94,3.995,174.01999999999998,54.56,32.505,123.07 -2PF5A,LYS,13,8.51,4.595000000000001,177.10000000000002,55.120000000000005,35.22,114.61 -2PF5A,LEU,14,9.46,5.14,178.42000000000002,54.985,43.745000000000005,123.125 -2PF5A,THR,15,8.84,5.51,174.62,61.900000000000006,71.11500000000001,116.22 -2PF5A,TYR,16,7.445,2.4050000000000002,176.04500000000002,61.585,37.099999999999994,120.505 -2PF5A,ALA,17,8.565000000000001,3.535,181.675,54.845,18.36,118.11000000000001 -2PF5A,GLU,18,7.35,3.9,178.68,58.629999999999995,31.16,117.66499999999999 -2PF5A,ALA,19,8.745000000000001,3.885,177.38,55.05,20.0,124.51499999999999 -2PF5A,LYS,20,8.21,3.455,178.07999999999998,60.14,33.535,117.82 -2PF5A,ALA,21,7.415,4.0649999999999995,180.69,55.06,18.41,117.58500000000001 -2PF5A,VAL,22,8.265,3.9000000000000004,178.02,66.39,31.23,120.39 -2PF5A,CYS,23,7.82,4.365,178.82999999999998,55.42,33.739999999999995,116.38 -2PF5A,GLU,24,8.18,4.305,180.73000000000002,58.56,29.04,120.235 -2PF5A,PHE,25,9.004999999999999,4.3,177.67,60.980000000000004,39.17,125.015 -2PF5A,GLU,26,7.390000000000001,4.12,175.76,56.435,29.585,114.53 -2PF5A,GLY,27,7.735,,174.16,45.59,,106.5 -2PF5A,GLY,28,7.779999999999999,,171.985,43.95,,109.64 -2PF5A,HIS,29,8.42,4.890000000000001,174.44,54.505,33.900000000000006,116.41499999999999 -2PF5A,LEU,30,9.335,4.925000000000001,178.245,56.894999999999996,42.8,123.815 -2PF5A,ALA,31,9.335,4.42,177.05,52.09,19.799999999999997,126.64 -2PF5A,THR,32,8.559999999999999,4.5600000000000005,175.05,59.99,71.225,111.12 -2PF5A,TYR,33,8.684999999999999,3.825,176.43,62.5,38.834999999999994,122.095 -2PF5A,LYS,34,8.285,3.935,180.26,59.985,32.935,116.33500000000001 -2PF5A,GLN,35,7.765,3.8499999999999996,179.065,58.57,27.009999999999998,119.19 -2PF5A,LEU,36,8.49,3.895,177.92000000000002,58.295,42.075,122.86500000000001 -2PF5A,GLU,37,8.524999999999999,4.265000000000001,178.095,58.114999999999995,28.41,120.455 -2PF5A,ALA,38,7.83,4.025,180.61,55.075,18.115000000000002,121.21000000000001 -2PF5A,ALA,39,7.57,4.175000000000001,180.235,54.245000000000005,18.065,120.14 -2PF5A,ARG,40,8.84,4.64,180.67000000000002,58.755,30.87,124.515 -2PF5A,LYS,41,8.254999999999999,3.95,178.20999999999998,59.55,32.94,117.61500000000001 -2PF5A,ILE,42,7.3100000000000005,4.609999999999999,176.61,60.925,37.945,110.885 -2PF5A,GLY,43,7.835,,173.97,45.760000000000005,,108.28999999999999 -2PF5A,PHE,44,8.055,4.515000000000001,171.115,59.3,40.26,125.675 -2PF5A,HIS,45,7.305,4.630000000000001,175.515,55.379999999999995,34.81,127.03999999999999 -2PF5A,VAL,46,8.115,3.685,173.925,61.835,35.4,126.44999999999999 -2PF5A,CYS,47,8.515,4.395,173.015,54.995000000000005,43.705,125.73500000000001 -2PF5A,ALA,48,6.55,4.31,174.01999999999998,51.57,20.415,121.32499999999999 -2PF5A,ALA,49,8.43,3.95,175.94,53.295,18.65,130.31 -2PF5A,GLY,50,8.72,,170.92000000000002,43.885,,106.86 -2PF5A,TRP,51,8.635000000000002,4.965,174.195,58.95,32.285,121.28999999999999 -2PF5A,MET,52,9.129999999999999,4.975,174.78,54.5,39.435,118.55 -2PF5A,ALA,53,8.585,4.195,178.29500000000002,53.915,19.65,120.25 -2PF5A,LYS,54,8.85,3.825,175.845,57.865,30.07,112.245 -2PF5A,GLY,55,8.27,,173.82,46.085,,104.07 -2PF5A,ARG,56,6.855,4.824999999999999,173.9,55.095,32.21,122.045 -2PF5A,VAL,57,7.125,4.695,174.025,60.07,35.5,122.44 -2PF5A,GLY,58,8.125,,171.45499999999998,46.32,,112.755 -2PF5A,TYR,59,7.8100000000000005,4.535,,55.825,35.465,111.6 -2PF5A,PRO,60,,4.5,177.97,62.18,33.480000000000004, -2PF5A,ILE,61,9.57,4.32,,58.955,39.025000000000006,106.95 -2PF5A,VAL,62,11.245000000000001,3.995,175.19,64.575,34.085,132.74 -2PF5A,LYS,63,7.404999999999999,4.779999999999999,,52.9,33.585,121.56 -2PF5A,PRO,64,,4.449999999999999,174.86,62.945,32.489999999999995, -2PF5A,LYS,72,7.6575,4.2075,175.575,56.995000000000005,33.72,123.835 -2PF5A,THR,73,7.925000000000001,4.220000000000001,173.725,60.965,70.975,110.315 -2PF5A,GLY,74,7.965,,172.765,43.705,,109.075 -2PF5A,ILE,75,8.295,4.265000000000001,176.415,59.86,36.644999999999996,120.27000000000001 -2PF5A,ILE,76,8.66,3.67,173.855,59.41,33.44,133.66 -2PF5A,ASP,77,8.045,4.8100000000000005,176.515,53.17,44.230000000000004,126.455 -2PF5A,TYR,78,9.41,4.695,177.59,57.115,36.795,126.435 -2PF5A,GLY,79,8.91,,172.325,44.629999999999995,,110.48 -2PF5A,ILE,80,8.205,3.93,177.54500000000002,61.47,36.65,117.45 -2PF5A,ARG,81,8.42,4.395,176.39499999999998,52.93,28.674999999999997,128.44 -2PF5A,LEU,82,8.215,4.18,177.615,56.95,42.315,124.715 -2PF5A,ASN,83,8.65,4.93,175.785,51.825,37.725,115.78999999999999 -2PF5A,ARG,84,8.64,4.645,177.285,56.81,29.465,121.435 -2PF5A,SER,85,8.6,4.65,174.825,59.035,63.275,116.56 -2PF5A,GLU,86,7.25,3.86,174.51999999999998,57.585,31.535,121.13 -2PF5A,ARG,87,7.305,4.734999999999999,173.635,54.53,31.79,118.075 -2PF5A,TRP,88,8.84,4.835,175.345,54.705,33.644999999999996,121.625 -2PF5A,ASP,89,8.43,5.609999999999999,173.775,54.825,40.754999999999995,119.41499999999999 -2PF5A,ALA,90,8.455,5.1,174.945,52.239999999999995,23.35,121.075 -2PF5A,TYR,91,8.425,5.105,174.835,58.879999999999995,40.83,117.845 -2PF5A,CYS,92,8.5,5.285,173.73000000000002,50.72,37.935,119.885 -2PF5A,TYR,93,9.45,4.91,173.95,57.269999999999996,41.92,120.65 -2PF5A,ASN,94,7.83,4.79,,49.775000000000006,41.64,124.46 -2PF5A,PRO,95,,4.145,176.91,64.09,32.29, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,2PF5A,1,GLY,169.82,43.6,,,,,,,,,,,,,,,,,3.675,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +1,2PF5A,2,VAL,174.81,60.75,33.41,,,,,,,,,23.67,23.03,,,,,8.45,5.24,1.3,,,,,,,,,,,,,,,0.85,,,0.74,,,,,,123.05,,,, +2,2PF5A,3,TYR,172.74,56.17,40.43,,133.95,133.95,,117.95,,117.95,,,,,,,,8.78,5.02,,3.09,2.97,6.79,6.79,,,,,6.59,6.59,,,,,,,,,,,,,,120.47,,,, +3,2PF5A,4,HIS,173.35,54.71,32.64,,,117.22,,137.91,,,,,,,,,,9.31,4.91,,3.36,3.27,,6.34,,,,,8.13,,,,,,,,,,,,,,,121.64,,,,175.93 +4,2PF5A,5,ARG,173.05,53.31,33.99,41.91,,,,,,,27.97,,,,,,,8.79,4.6,,1.48,1.48,,3.49,,,3.27,8.79,,,,,,,,,,1.48,1.48,,,,,128.76,,87.05,, +5,2PF5A,6,GLU,176.75,53.36,33.32,,,,,,,,35.66,,,,,,,8.19,4.48,,1.91,1.74,,,,,,,,,,,,,,,,2.27,2.0,,,,,121.14,,,, +6,2PF5A,7,ALA,178.69,52.33,20.18,,,,,,,,,,,,,,,8.86,4.22,1.5,,,,,,,,,,,,,,,,,,,,,,,,123.68,,,, +7,2PF5A,8,ARG,177.64,58.78,29.45,43.27,,,,,,,27.15,,,,,,,8.97,4.0,,1.82,1.82,,3.18,,,3.18,7.18,,,,,,,,,,1.7,1.7,,,,,122.55,,84.47,, +8,2PF5A,9,SER,174.71,58.19,63.07,,,,,,,,,,,,,,,7.5,4.28,,3.91,3.75,,,,,,,,,,,,,,,,,,,,,,107.37,,,, +9,2PF5A,10,GLY,171.74,44.17,,,,,,,,,,,,,,,,7.44,4.095000000000001,,,,,,,,,,,,,,,,,,,,,,,,,109.7,,,, +10,2PF5A,11,LYS,176.19,57.35,33.8,29.7,,,41.84,,,,24.54,,,,,,,8.01,4.02,,1.59,1.35,,1.32,,,1.2,,,2.36,2.26,,,,,,,1.12,0.42,,,,,121.06,,,, +11,2PF5A,12,TYR,174.2,54.58,32.54,,,,,119.4,,119.4,,,,,,,,9.93,3.96,,3.25,3.08,7.24,7.24,,,,,7.36,7.36,,,,,,,,,,,,,,122.94,,,, +12,2PF5A,13,LYS,177.24,54.98,35.06,28.33,,,42.55,,,,23.98,,,,,,,8.54,4.58,,1.89,1.48,,1.49,,,1.3,,,2.84,2.84,,,,,,,1.04,1.04,,,,,114.49,,,, +13,2PF5A,14,LEU,178.6,54.95,43.65,,24.55,27.13,,,,,26.17,,,,,,,9.39,5.14,,2.6,1.4,0.79,0.81,,,,,,,,,,1.98,,,,,,,,,,123.03,,,, +14,2PF5A,15,THR,174.95,61.87,71.06,,,,,,,,,,22.06,,,,,8.87,5.49,4.84,,,,,,,,,,,,,,,,,,1.36,,,,,,116.42,,,, +15,2PF5A,16,TYR,176.16,61.63,36.99,,132.62,132.62,,117.98,,117.98,,,,,,,,7.5,2.39,,2.23,0.89,6.75,6.75,,,,,6.79,6.79,,,,,,,,,,,,,,120.62,,,, +16,2PF5A,17,ALA,181.78,54.81,18.24,,,,,,,,,,,,,,,8.57,3.52,1.28,,,,,,,,,,,,,,,,,,,,,,,,118.15,,,, +17,2PF5A,18,GLU,178.79,58.52,31.09,,,,,,,,37.34,,,,,,,7.36,3.88,,2.17,1.97,,,,,,,,,,,,,,,,2.26,2.18,,,,,117.77,,,, +18,2PF5A,19,ALA,177.5,54.98,19.79,,,,,,,,,,,,,,,8.74,3.87,1.52,,,,,,,,,,,,,,,,,,,,,,,,124.54,,,, +19,2PF5A,20,LYS,178.2,60.09,33.51,30.06,,,42.28,,,,24.59,,,,,,,8.2,3.44,,1.46,1.09,,1.47,,,1.47,,,3.03,2.9,,,,,,,1.28,1.14,,,,,117.83,,,, +20,2PF5A,21,ALA,180.82,55.0,18.34,,,,,,,,,,,,,,,7.42,4.05,1.38,,,,,,,,,,,,,,,,,,,,,,,,117.63,,,, +21,2PF5A,22,VAL,178.15,66.31,31.09,,,,,,,,,23.49,21.05,,,,,8.28,3.89,2.11,,,,,,,,,,,,,,,1.01,,,0.86,,,,,,120.41,,,, +22,2PF5A,23,CYS,178.95,55.39,33.7,,,,,,,,,,,,,,,7.82,4.35,,2.59,2.37,,,,,,,,,,,,,,,,,,,,,,116.48,,,, +23,2PF5A,24,GLU,180.85,58.53,28.97,,,,,,,,37.16,,,,,,,8.17,4.3,,2.02,1.94,,,,,,,,,,,,,,,,2.6,2.42,,,,,120.33,,,, +24,2PF5A,25,PHE,177.8,60.9,39.02,,,,,,,,,,,,,,,9.01,4.29,,3.44,3.22,7.29,7.29,,,,,7.35,7.35,,,,,,,,,,,,,,125.02,,,, +25,2PF5A,26,GLU,175.86,56.4,29.55,,,,,,,,37.23,,,,,,,7.4,4.11,,2.35,1.85,,,,,,,,,,,,,,,,2.84,2.28,,,,,114.59,,,, +26,2PF5A,27,GLY,174.27,45.53,,,,,,,,,,,,,,,,7.74,3.975,,,,,,,,,,,,,,,,,,,,,,,,,106.5,,,, +27,2PF5A,28,GLY,172.07,43.89,,,,,,,,,,,,,,,,7.79,4.220000000000001,,,,,,,,,,,,,,,,,,,,,,,,,109.7,,,, +28,2PF5A,29,HIS,174.59,54.47,33.8,,,121.37,,137.42,,,,,,,,,,8.42,4.88,,3.58,2.95,,7.25,,,,,8.28,,,,,,,,,,,,,,,116.56,,,,182.35 +29,2PF5A,30,LEU,178.32,56.84,42.78,,27.36,24.18,,,,,28.06,,,,,,,9.34,4.9,,1.7,1.42,0.79,0.87,,,,,,,,,,1.5,,,,,,,,,,123.9,,,, +30,2PF5A,31,ALA,177.24,52.01,19.69,,,,,,,,,,,,,,,9.35,4.4,1.23,,,,,,,,,,,,,,,,,,,,,,,,126.73,,,, +31,2PF5A,32,THR,175.2,59.98,71.29,,,,,,,,,,22.06,,,,,8.58,4.54,4.71,,,,,,,,,,,,,,,5.48,,,1.14,,,,,,111.23,,,, +32,2PF5A,33,TYR,176.61,62.44,38.82,,132.5,132.5,,118.11,,118.11,,,,,,,,8.7,3.86,,3.02,2.75,6.72,6.72,,,,,6.58,6.58,,,,,,,,,,,,,,122.01,,,, +33,2PF5A,34,LYS,180.36,59.93,32.82,29.46,,,42.11,,,,25.9,,,,,,,8.26,3.91,,1.75,1.67,,1.67,,,1.67,,,2.95,2.95,,,,,,,1.59,1.41,,,,,116.4,,,, +34,2PF5A,35,GLN,179.18,58.53,26.95,178.45,,,,,,,33.65,,,,,,,7.77,3.84,,2.21,1.42,,,,,,,,,,6.7,5.24,,,,,2.02,1.89,,,,,119.28,,,,107.03 +35,2PF5A,36,LEU,178.04,58.29,41.91,,25.79,25.04,,,,,27.22,,,,,,,8.49,3.86,,1.69,1.14,0.29,0.57,,,,,,,,,,1.2,,,,,,,,,,122.98,,,, +36,2PF5A,37,GLU,178.25,58.07,28.29,,,,,,,,34.81,,,,,,,8.53,4.24,,1.8,1.64,,,,,,,,,,,,,,,,2.29,2.0,,,,,120.53,,,, +37,2PF5A,38,ALA,180.68,54.98,18.05,,,,,,,,,,,,,,,7.83,4.01,1.41,,,,,,,,,,,,,,,,,,,,,,,,121.26,,,, +38,2PF5A,39,ALA,180.4,54.15,18.05,,,,,,,,,,,,,,,7.6,4.15,1.31,,,,,,,,,,,,,,,,,,,,,,,,120.15,,,, +39,2PF5A,40,ARG,180.71,58.72,30.8,42.46,,,,,,,26.78,,,,,,,8.87,4.6,,2.09,1.69,,3.44,,,2.43,9.33,,,,,,,,,,1.68,1.42,,,,,124.53,,83.16,, +40,2PF5A,41,LYS,178.32,59.49,32.83,29.37,,,42.18,,,,25.96,,,,,,,8.25,3.94,,1.95,1.88,,1.68,,,1.68,,,2.99,2.99,,,,,,,1.73,1.4,,,,,117.66,,,, +41,2PF5A,42,ILE,176.73,60.84,37.95,,14.42,,,,,,,27.29,18.67,,,,,7.32,4.59,2.29,,,0.94,,,,,,,,,,,,,1.58,1.41,0.97,,,,,,110.9,,,, +42,2PF5A,43,GLY,174.1,45.73,,,,,,,,,,,,,,,,7.84,4.0649999999999995,,,,,,,,,,,,,,,,,,,,,,,,,108.28,,,, +43,2PF5A,44,PHE,171.2,59.33,40.18,,131.62,131.62,,,,,,,,,,,,8.08,4.49,,2.97,2.41,7.12,7.12,,,,,7.39,7.39,,,,,,,,,,,7.23,,,125.83,,,, +44,2PF5A,45,HIS,175.85,55.35,34.67,,,,,139.16,,,,,,,,,,7.28,4.65,,2.96,2.68,,6.79,,,,,8.18,,,,,,,,,,,,,,,127.03,,,,167.14 +45,2PF5A,46,VAL,174.2,61.65,35.34,,,,,,,,,22.32,21.8,,,,,8.06,3.69,2.21,,,,,,,,,,,,,,,0.29,,,0.27,,,,,,126.35,,,, +46,2PF5A,47,CYS,173.52,54.54,42.11,,,,,,,,,,,,,,,8.41,4.29,,3.29,2.57,,,,,,,,,,,,,,,,,,,,,,124.4,,,, +47,2PF5A,48,ALA,174.27,51.65,20.18,,,,,,,,,,,,,,,6.54,4.31,1.11,,,,,,,,,,,,,,,,,,,,,,,,121.88,,,, +48,2PF5A,49,ALA,176.02,52.92,18.82,,,,,,,,,,,,,,,8.5,4.04,0.67,,,,,,,,,,,,,,,,,,,,,,,,130.21,,,, +49,2PF5A,50,GLY,171.11,43.81,,,,,,,,,,,,,,,,8.73,3.93,,,,,,,,,,,,,,,,,,,,,,,,,106.7,,,, +50,2PF5A,51,TRP,174.34,58.82,32.25,,129.73,,,,122.93,,,,,,,116.32,121.67,8.64,4.95,,3.51,3.04,7.38,,,,,,10.34,,7.68,,,,,,,,,7.47,,8.17,7.3,121.17,,,131.19, +51,2PF5A,52,MET,174.97,54.46,39.4,,,,17.23,,,,32.66,,,,,,,9.14,4.97,,2.65,2.01,,,,,,1.63,,,,,,,,,,2.65,2.42,,,,,118.52,,,, +52,2PF5A,53,ALA,178.39,53.87,19.6,,,,,,,,,,,,,,,8.62,4.18,1.32,,,,,,,,,,,,,,,,,,,,,,,,120.39,,,, +53,2PF5A,54,LYS,175.93,57.72,29.93,29.12,,,42.37,,,,25.72,,,,,,,8.83,3.8,,2.29,2.0,,1.69,,,1.69,,,3.0,3.0,,,,,,,1.46,1.4,,,,,112.32,,,, +54,2PF5A,55,GLY,173.85,45.99,,,,,,,,,,,,,,,,8.28,3.84,,,,,,,,,,,,,,,,,,,,,,,,,104.19,,,, +55,2PF5A,56,ARG,174.03,55.02,32.24,43.68,,,,,,,28.21,,,,,,,6.85,4.84,,1.74,1.63,,3.2,,,3.05,7.85,,,,,,,,,,1.56,1.46,,,,,122.17,,82.59,, +56,2PF5A,57,VAL,174.38,60.05,35.54,,,,,,,,,24.03,20.84,,,,,7.15,4.72,0.78,,,,,,,,,,,,,,,-0.4,,,-0.97,,,,,,122.43,,,, +57,2PF5A,58,GLY,171.6,46.22,,,,,,,,,,,,,,,,8.08,3.96,,,,,,,,,,,,,,,,,,,,,,,,,112.58,,,, +58,2PF5A,59,TYR,,55.37,36.34,,133.78,133.78,,117.65,,117.65,,,,,,,,7.88,4.69,,3.46,3.13,6.54,6.54,,,,,6.45,6.45,,,,,,,,,,,,,,111.82,,,, +59,2PF5A,60,PRO,,61.85,33.46,,,,,,,,,,,,,,,,4.46,,1.94,1.78,,,,,,,,,,,,,,,,,,,,,,,,,, +60,2PF5A,61,ILE,,61.15,39.58,,12.54,,,,,,,27.31,18.67,,,,,,4.2,2.04,,,0.62,,,,,,,,,,,,,1.3,1.2,0.86,,,,,,,,,, +61,2PF5A,62,VAL,,64.6,33.91,,,,,,,,,22.97,21.44,,,,,11.34,4.01,2.06,,,,,,,,,,,,,,,0.95,,,0.93,,,,,,,,,, +62,2PF5A,63,LYS,,52.75,33.9,,,,,,,,24.65,,,,,,,7.27,4.77,,1.57,1.43,,1.46,,,1.46,,,2.94,2.67,,,,,,,1.2,1.2,,,,,120.54,,,, +63,2PF5A,64,PRO,,62.39,32.74,50.67,,,,,,,26.92,,,,,,,,4.52,,2.01,1.76,,3.68,,,3.65,,,,,,,,,,,2.01,1.95,,,,,,,,, +64,2PF5A,65,GLY,,45.64,,,,,,,,,,,,,,,,8.37,3.785,,,,,,,,,,,,,,,,,,,,,,,,,107.86,,,, +65,2PF5A,66,PRO,177.92,64.5,32.16,49.8,,,,,,,27.3,,,,,,,,4.16,,2.26,1.88,,3.61,,,3.55,,,,,,,,,,,2.0,2.0,,,,,,,,, +66,2PF5A,67,ASN,174.85,54.05,38.53,,,,,,,,175.68,,,,,,,8.56,4.6,,2.89,2.8,,,7.39,6.92,,,,,,,,,,,,,,,,,,115.08,113.42,,, +67,2PF5A,68,CYS,175.83,56.29,45.08,,,,,,,,,,,,,,,7.6,4.77,,3.29,2.9,,,,,,,,,,,,,,,,,,,,,,118.81,,,, +68,2PF5A,69,GLY,174.03,46.07,,,,,,,,,,,,,,,,8.53,3.81,,,,,,,,,,,,,,,,,,,,,,,,,111.63,,,, +69,2PF5A,70,PHE,175.91,58.48,37.95,,131.94,131.94,,,,,,,,,,,,8.02,4.4,,3.29,3.0,7.24,7.24,,,,,,,,,,,,,,,,,,,,116.99,,,, +70,2PF5A,71,GLY,173.96,45.63,,,,,,,,,,,,,,,,8.23,3.825,,,,,,,,,,,,,,,,,,,,,,,,,107.97,,,, +71,2PF5A,72,LYS,175.79,55.41,34.19,28.95,,,42.46,,,,25.02,,,,,,,7.59,4.45,,1.76,1.76,,1.66,,,1.66,,,2.97,2.97,,,,,,,1.41,1.37,,,,,120.25,,,, +72,2PF5A,73,THR,173.66,60.92,70.84,,,,,,,,,,22.2,,,,,7.94,4.16,4.04,,,,,,,,,,,,,,,,,,1.05,,,,,,110.26,,,, +73,2PF5A,74,GLY,173.0,43.74,,,,,,,,,,,,,,,,8.0,3.92,,,,,,,,,,,,,,,,,,,,,,,,,108.81,,,, +74,2PF5A,75,ILE,176.51,60.16,36.89,,12.42,,,,,,,28.13,16.74,,,,,8.3,4.23,1.6,,,0.13,,,,,,,,,,,,,1.2,0.65,0.27,,,,,,119.83,,,, +75,2PF5A,76,ILE,173.89,59.25,33.61,,9.38,,,,,,,27.15,17.51,,,,,8.67,3.69,0.5,,,0.36,,,,,,,,,,,,,0.96,0.72,0.54,,,,,,133.32,,,, +76,2PF5A,77,ASP,176.8,53.16,44.04,,,,,,,,,,,,,,,8.11,4.8,,2.87,2.48,,,,,,,,,,,,,,,,,,,,,,126.74,,,, +77,2PF5A,78,TYR,176.75,55.33,36.6,,,,,,,,,,,,,,,9.41,4.68,,3.0,2.59,6.94,6.94,,,,,6.61,6.61,,,,,,,,,,,,,,126.57,,,, +78,2PF5A,79,GLY,172.42,44.53,,,,,,,,,,,,,,,,8.93,3.885,,,,,,,,,,,,,,,,,,,,,,,,,111.06,,,, +79,2PF5A,80,ILE,177.69,61.35,36.6,,11.8,,,,,,,27.6,17.53,,,,,8.21,3.93,1.77,,,0.78,,,,,,,,,,,,,1.51,1.15,0.82,,,,,,117.59,,,, +80,2PF5A,81,ARG,176.51,52.92,30.1,40.61,,,,,,,,,,,,,,8.43,4.37,,2.13,2.13,,2.72,,,2.72,9.92,,,,,,,,,,1.86,1.51,,,,,128.47,,84.42,, +81,2PF5A,82,LEU,177.69,56.9,42.3,,24.74,23.57,,,,,27.39,,,,,,,8.2,4.16,,1.66,1.57,0.91,0.82,,,,,,,,,,1.69,,,,,,,,,,124.62,,,, +82,2PF5A,83,ASN,175.91,51.77,37.66,,,,,,,,178.15,,,,,,,8.65,4.9,,3.27,2.82,,,7.93,7.06,,,,,,,,,,,,,,,,,,115.82,111.89,,, +83,2PF5A,84,ARG,177.38,56.72,29.45,43.0,,,,,,,27.98,,,,,,,8.63,4.63,,2.01,1.85,,2.89,,,2.68,7.4,,,,,,,,,,1.82,1.46,,,,,121.46,,85.05,, +84,2PF5A,85,SER,175.34,58.94,63.17,,,,,,,,,,,,,,,8.61,4.64,,4.07,4.07,,,,,,,,,,,,,,,,,,,,,,116.59,,,, +85,2PF5A,86,GLU,174.66,57.44,31.48,,,,,,,,36.95,,,,,,,7.28,3.86,,2.27,1.75,,,,,,,,,,,,,,,,2.8,2.29,,,,,121.1,,,, +86,2PF5A,87,ARG,173.85,54.54,31.77,43.74,,,,,,,28.6,,,,,,,7.35,4.75,,1.29,1.15,,3.07,,,3.0,7.21,,,,,,,,,,,,,,,,118.11,,85.68,, +87,2PF5A,88,TRP,175.44,54.7,33.51,,127.7,,,,121.64,,,,,,,112.73,120.74,8.84,4.78,,2.95,2.26,5.65,,,,,,10.3,,6.23,,,,,,,,,6.91,,7.02,6.55,121.77,,,129.02, +88,2PF5A,89,ASP,173.87,54.79,40.66,,,,,,,,,,,,,,,8.29,5.6,,3.13,2.84,,,,,,,,,,,,,,,,,,,,,,119.47,,,, +89,2PF5A,90,ALA,175.04,52.17,23.27,,,,,,,,,,,,,,,8.47,5.09,1.19,,,,,,,,,,,,,,,,,,,,,,,,121.12,,,, +90,2PF5A,91,TYR,174.97,58.73,40.66,,132.42,132.42,,117.92,,117.92,,,,,,,,8.44,5.11,,2.83,2.58,6.96,6.96,,,,,7.15,7.15,,,,,,,,,,,,,,117.87,,,, +91,2PF5A,92,CYS,173.85,50.62,37.86,,,,,,,,,,,,,,,8.51,5.27,,2.88,0.94,,,,,,,,,,,,,,,,,,,,,,119.9,,,, +92,2PF5A,93,TYR,174.08,57.2,41.82,,132.91,132.91,,117.66,,117.66,,,,,,,,9.45,4.89,,2.75,2.57,6.84,6.84,,,,,6.75,6.75,,,,,,,,,,,,,,120.66,,,, +93,2PF5A,94,ASN,,49.65,,,,,,,,,,,,,,,,7.8,4.79,,2.79,2.79,,,7.57,6.98,,,,,,,,,,,,,,,,,,124.43,113.43,,, +94,2PF5A,95,PRO,177.03,64.03,32.16,51.25,,,,,,,26.54,,,,,,,,4.13,,2.25,1.71,,3.78,,,3.46,,,,,,,,,,,2.04,1.55,,,,,,,,, +95,2PF5A,96,HIS,174.45,55.33,29.45,,,120.1,,137.5,,,,,,,,,,8.33,4.63,,3.25,3.0,,7.22,,,,,8.2,,,,,,,,,,,,,,,116.31,,,,177.04 +96,2PF5A,97,ALA,176.47,51.97,19.69,,,,,,,,,,,,,,,7.4,4.28,1.24,,,,,,,,,,,,,,,,,,,,,,,,123.76,,,, +97,2PF5A,98,LYS,,58.04,33.47,29.07,,,42.1,,,,24.82,,,,,,,8.04,4.02,,1.76,1.63,,1.64,,,1.64,,,2.99,2.99,,,,,,,1.36,1.36,,,,,127.52,,,, diff --git a/train_model/test_targets/2PSPB.csv b/train_model/test_targets/2PSPB.csv index bdf2e10..7cc5221 100644 --- a/train_model/test_targets/2PSPB.csv +++ b/train_model/test_targets/2PSPB.csv @@ -1,106 +1,105 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2PSPB,LYS,2,8.14,4.53,,,, -2PSPB,PRO,3,,4.44,,,, -2PSPB,ALA,4,8.57,4.15,,,, -2PSPB,ALA,5,8.2,3.34,,,, -2PSPB,CYS,6,9.66,,,,, -2PSPB,ARG,7,7.89,3.96,,,, -2PSPB,CYS,8,7.89,5.2,,,, -2PSPB,SER,9,8.7,4.19,,,, -2PSPB,ARG,10,7.14,4.42,,,, -2PSPB,GLN,11,6.92,4.6,,,, -2PSPB,ASP,12,9.4,4.64,,,, -2PSPB,PRO,13,,,,,, -2PSPB,LYS,14,8.33,4.01,,,, -2PSPB,ASN,15,8.13,4.89,,,, -2PSPB,ARG,16,6.96,3.99,,,, -2PSPB,VAL,17,9.5,4.22,,,, -2PSPB,ASN,18,8.81,4.45,,,, -2PSPB,CYS,19,8.57,4.72,,,, -2PSPB,GLY,20,,,,,, -2PSPB,PHE,21,6.19,5.11,,,, -2PSPB,PRO,22,,,,,, -2PSPB,GLY,23,,,,,, -2PSPB,ILE,24,7.41,3.85,,,, -2PSPB,THR,25,7.87,4.4,,,, -2PSPB,SER,26,,,,,, -2PSPB,ASP,27,7.89,4.46,,,, -2PSPB,GLN,28,7.53,3.96,,,, -2PSPB,CYS,29,8.44,3.9,,,, -2PSPB,PHE,30,8.49,5.36,,,, -2PSPB,THR,31,8.37,3.92,,,, -2PSPB,SER,32,7.61,4.52,,,, -2PSPB,GLY,33,8.04,,,,, -2PSPB,CYS,34,7.76,4.54,,,, -2PSPB,CYS,35,8.24,4.26,,,, -2PSPB,PHE,36,6.39,5.86,,,, -2PSPB,ASP,37,9.13,4.64,,,, -2PSPB,SER,38,8.38,2.49,,,, -2PSPB,GLN,39,8.08,3.9,,,, -2PSPB,VAL,40,7.98,4.52,,,, -2PSPB,PRO,41,,4.81,,,, -2PSPB,GLY,42,8.73,,,,, -2PSPB,VAL,43,7.11,4.72,,,, -2PSPB,PRO,44,,4.18,,,, -2PSPB,TRP,45,8.19,5.07,,,, -2PSPB,CYS,46,8.13,5.99,,,, -2PSPB,PHE,47,9.47,5.74,,,, -2PSPB,LYS,48,8.6,4.7,,,, -2PSPB,PRO,49,,4.45,,,, -2PSPB,LEU,50,8.58,4.53,,,, -2PSPB,PRO,51,,4.41,,,, -2PSPB,ALA,52,8.39,3.96,,,, -2PSPB,GLN,53,7.4,4.65,,,, -2PSPB,GLU,54,8.81,3.98,,,, -2PSPB,SER,55,7.59,4.73,,,, -2PSPB,GLU,56,8.98,4.02,,,, -2PSPB,GLU,57,8.84,4.37,,,, -2PSPB,CYS,58,7.53,4.94,,,, -2PSPB,VAL,59,7.4,3.91,,,, -2PSPB,MET,60,7.57,4.25,,,, -2PSPB,GLN,61,9.24,4.22,,,, -2PSPB,VAL,62,8.94,3.37,,,, -2PSPB,SER,63,8.01,4.16,,,, -2PSPB,ALA,64,7.48,4.38,,,, -2PSPB,ARG,65,6.99,4.2,,,, -2PSPB,LYS,66,9.59,4.68,,,, -2PSPB,ASN,67,8.88,4.46,,,, -2PSPB,CYS,68,9.04,4.41,,,, -2PSPB,GLY,69,8.1,,,,, -2PSPB,TYR,70,6.39,5.02,,,, -2PSPB,PRO,71,,,,,, -2PSPB,GLY,72,,,,,, -2PSPB,ILE,73,7.45,3.9,,,, -2PSPB,SER,74,8.47,4.72,,,, -2PSPB,PRO,75,,4.37,,,, -2PSPB,GLU,76,8.73,3.93,,,, -2PSPB,ASP,77,7.92,4.54,,,, -2PSPB,CYS,78,8.26,3.98,,,, -2PSPB,ALA,79,8.2,4.22,,,, -2PSPB,ALA,80,7.9,4.22,,,, -2PSPB,ARG,81,7.17,4.37,,,, -2PSPB,ASN,82,8.27,4.34,,,, -2PSPB,CYS,83,7.19,4.4,,,, -2PSPB,CYS,84,8.48,4.16,,,, -2PSPB,PHE,85,8.55,5.95,,,, -2PSPB,SER,86,8.91,4.3,,,, -2PSPB,ASP,87,8.08,2.59,,,, -2PSPB,THR,88,6.95,3.78,,,, -2PSPB,ILE,89,7.76,4.71,,,, -2PSPB,PRO,90,,4.79,,,, -2PSPB,GLU,91,8.82,3.8,,,, -2PSPB,VAL,92,7.3,4.66,,,, -2PSPB,PRO,93,,4.17,,,, -2PSPB,TRP,94,8.06,5.13,,,, -2PSPB,CYS,95,8.51,6.12,,,, -2PSPB,PHE,96,9.26,5.61,,,, -2PSPB,PHE,97,8.24,4.88,,,, -2PSPB,PRO,98,,4.68,,,, -2PSPB,MET,99,9.01,4.71,,,, -2PSPB,SER,100,8.41,4.44,,,, -2PSPB,VAL,101,8.24,4.36,,,, -2PSPB,GLU,102,8.43,4.09,,,, -2PSPB,ASP,103,8.33,4.56,,,, -2PSPB,CYS,104,7.7,4.39,,,, -2PSPB,HIS,105,,4.59,,,, -2PSPB,TYR,106,8.42,4.7,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,2PSPB,2,LYS,,,,,,,,,,,,,,,,,,8.14,4.53,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +1,2PSPB,3,PRO,,,,,,,,,,,,,,,,,,,4.44,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +2,2PSPB,4,ALA,,,,,,,,,,,,,,,,,,8.57,4.15,1.43,,,,,,,,,,,,,,,,,,,,,,,,,,,, +3,2PSPB,5,ALA,,,,,,,,,,,,,,,,,,8.2,3.34,0.57,,,,,,,,,,,,,,,,,,,,,,,,,,,, +4,2PSPB,6,CYS,,,,,,,,,,,,,,,,,,9.66,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +5,2PSPB,7,ARG,,,,,,,,,,,,,,,,,,7.89,3.96,,2.05,2.05,,,,,,,,,,,,,,,,,,,,,,,,,, +6,2PSPB,8,CYS,,,,,,,,,,,,,,,,,,7.89,5.2,,3.51,3.06,,,,,,,,,,,,,,,,,,,,,,,,,, +7,2PSPB,9,SER,,,,,,,,,,,,,,,,,,8.7,4.19,,3.68,3.81,,,,,,,,,,,,,,,,,,,,,,,,,, +8,2PSPB,10,ARG,,,,,,,,,,,,,,,,,,7.14,4.42,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +9,2PSPB,11,GLN,,,,,,,,,,,,,,,,,,6.92,4.6,,1.86,1.98,,,,,,,,,,7.37,8.01,,,,,2.13,2.19,,,,,,,,, +10,2PSPB,12,ASP,,,,,,,,,,,,,,,,,,9.4,4.64,,2.65,2.75,,,,,,,,,,,,,,,,,,,,,,,,,, +11,2PSPB,13,PRO,,,,,,,,,,,,,,,,,,,,,,,,3.76,,,4.04,,,,,,,,,,,,,,,,,,,,, +12,2PSPB,14,LYS,,,,,,,,,,,,,,,,,,8.33,4.01,,1.73,1.73,,1.65,,,1.65,,,2.96,2.96,,,,,,,1.37,1.37,,,,,,,,, +13,2PSPB,15,ASN,,,,,,,,,,,,,,,,,,8.13,4.89,,3.14,2.83,,,6.72,8.3,,,,,,,,,,,,,,,,,,,,,, +14,2PSPB,16,ARG,,,,,,,,,,,,,,,,,,6.96,3.99,,1.46,1.46,,,,,,,,,,,,,,,,,,,,,,,,,, +15,2PSPB,17,VAL,,,,,,,,,,,,,,,,,,9.5,4.22,1.99,,,,,,,,,,,,,,,1.08,,,1.08,,,,,,,,,, +16,2PSPB,18,ASN,,,,,,,,,,,,,,,,,,8.81,4.45,,2.7,2.7,,,,,,,,,,,,,,,,,,,,,,,,,, +17,2PSPB,19,CYS,,,,,,,,,,,,,,,,,,8.57,4.72,,3.12,2.56,,,,,,,,,,,,,,,,,,,,,,,,,, +18,2PSPB,20,GLY,,,,,,,,,,,,,,,,,,,3.825,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +19,2PSPB,21,PHE,,,,,,,,,,,,,,,,,,6.19,5.11,,3.18,3.08,7.15,7.15,,,,,7.28,7.28,,,,,,,,,,,7.31,,,,,,, +20,2PSPB,22,PRO,,,,,,,,,,,,,,,,,,,,,,,,3.8,,,3.94,,,,,,,,,,,,,,,,,,,,, +21,2PSPB,23,GLY,,,,,,,,,,,,,,,,,,,3.995,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +22,2PSPB,24,ILE,,,,,,,,,,,,,,,,,,7.41,3.85,0.68,,,0.6,,,,,,,,,,,,,1.47,1.3,0.91,,,,,,,,,, +23,2PSPB,25,THR,,,,,,,,,,,,,,,,,,7.87,4.4,4.54,,,,,,,,,,,,,,,,,,1.33,,,,,,,,,, +24,2PSPB,27,ASP,,,,,,,,,,,,,,,,,,7.89,4.46,,2.61,2.53,,,,,,,,,,,,,,,,,,,,,,,,,, +25,2PSPB,28,GLN,,,,,,,,,,,,,,,,,,7.53,3.96,,1.9,2.22,,,,,,,,,,6.83,7.5,,,,,2.43,2.43,,,,,,,,, +26,2PSPB,29,CYS,,,,,,,,,,,,,,,,,,8.44,3.9,,2.81,3.08,,,,,,,,,,,,,,,,,,,,,,,,,, +27,2PSPB,30,PHE,,,,,,,,,,,,,,,,,,8.49,5.36,,3.12,2.94,7.61,7.61,,,,,7.48,7.48,,,,,,,,,,,,,,,,,, +28,2PSPB,31,THR,,,,,,,,,,,,,,,,,,8.37,3.92,4.3,,,,,,,,,,,,,,,,,,1.33,,,,,,,,,, +29,2PSPB,32,SER,,,,,,,,,,,,,,,,,,7.61,4.52,,4.05,4.13,,,,,,,,,,,,,,,,,,,,,,,,,, +30,2PSPB,33,GLY,,,,,,,,,,,,,,,,,,8.04,4.19,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +31,2PSPB,34,CYS,,,,,,,,,,,,,,,,,,7.76,4.54,,2.71,3.31,,,,,,,,,,,,,,,,,,,,,,,,,, +32,2PSPB,35,CYS,,,,,,,,,,,,,,,,,,8.24,4.26,,0.62,2.15,,,,,,,,,,,,,,,,,,,,,,,,,, +33,2PSPB,36,PHE,,,,,,,,,,,,,,,,,,6.39,5.86,,1.93,2.33,6.97,6.97,,,,,7.34,7.34,,,,,,,,,,,7.46,,,,,,, +34,2PSPB,37,ASP,,,,,,,,,,,,,,,,,,9.13,4.64,,3.01,2.66,,,,,,,,,,,,,,,,,,,,,,,,,, +35,2PSPB,38,SER,,,,,,,,,,,,,,,,,,8.38,2.49,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +36,2PSPB,39,GLN,,,,,,,,,,,,,,,,,,8.08,3.9,,2.16,2.26,,,,,,,,,,6.54,7.26,,,,,2.46,2.31,,,,,,,,, +37,2PSPB,40,VAL,,,,,,,,,,,,,,,,,,7.98,4.52,1.83,,,,,,,,,,,,,,,0.91,,,0.83,,,,,,,,,, +38,2PSPB,41,PRO,,,,,,,,,,,,,,,,,,,4.81,,2.0,2.4,,3.83,,,3.83,,,,,,,,,,,2.1,2.1,,,,,,,,, +39,2PSPB,42,GLY,,,,,,,,,,,,,,,,,,8.73,3.785,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +40,2PSPB,43,VAL,,,,,,,,,,,,,,,,,,7.11,4.72,2.14,,,,,,,,,,,,,,,0.72,,,0.58,,,,,,,,,, +41,2PSPB,44,PRO,,,,,,,,,,,,,,,,,,,4.18,,1.77,2.43,,3.42,,,3.73,,,,,,,,,,,1.86,1.86,,,,,,,,, +42,2PSPB,45,TRP,,,,,,,,,,,,,,,,,,8.19,5.07,,2.26,2.86,7.09,,,,,,9.4,,7.65,,,,,,,,,7.31,,7.45,7.29,,,,, +43,2PSPB,46,CYS,,,,,,,,,,,,,,,,,,8.13,5.99,,2.66,3.29,,,,,,,,,,,,,,,,,,,,,,,,,, +44,2PSPB,47,PHE,,,,,,,,,,,,,,,,,,9.47,5.74,,2.59,3.16,6.85,7.25,,,,,7.04,7.59,,,,,,,,,,,7.19,,,,,,, +45,2PSPB,48,LYS,,,,,,,,,,,,,,,,,,8.6,4.7,,1.84,1.97,,1.78,,,1.78,,,3.08,3.08,,,,,,,1.49,1.6,,,,,,,,, +46,2PSPB,49,PRO,,,,,,,,,,,,,,,,,,,4.45,,1.9,1.99,,3.67,,,3.67,,,,,,,,,,,1.71,2.1,,,,,,,,, +47,2PSPB,50,LEU,,,,,,,,,,,,,,,,,,8.58,4.53,,1.47,1.53,0.65,0.97,,,,,,,,,,1.73,,,,,,,,,,,,,, +48,2PSPB,51,PRO,,,,,,,,,,,,,,,,,,,4.41,,1.8,2.38,,3.64,,,3.89,,,,,,,,,,,2.08,2.08,,,,,,,,, +49,2PSPB,52,ALA,,,,,,,,,,,,,,,,,,8.39,3.96,1.28,,,,,,,,,,,,,,,,,,,,,,,,,,,, +50,2PSPB,53,GLN,,,,,,,,,,,,,,,,,,7.4,4.65,,1.64,1.64,,,,,,,,,,,,,,,,2.35,2.35,,,,,,,,, +51,2PSPB,54,GLU,,,,,,,,,,,,,,,,,,8.81,3.98,,2.08,2.08,,,,,,,,,,,,,,,,2.31,2.31,,,,,,,,, +52,2PSPB,55,SER,,,,,,,,,,,,,,,,,,7.59,4.73,,3.77,3.83,,,,,,,,,,,,,,,,,,,,,,,,,, +53,2PSPB,56,GLU,,,,,,,,,,,,,,,,,,8.98,4.02,,2.02,2.02,,,,,,,,,,,,,,,,2.22,2.29,,,,,,,,, +54,2PSPB,57,GLU,,,,,,,,,,,,,,,,,,8.84,4.37,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +55,2PSPB,58,CYS,,,,,,,,,,,,,,,,,,7.53,4.94,,2.84,3.33,,,,,,,,,,,,,,,,,,,,,,,,,, +56,2PSPB,59,VAL,,,,,,,,,,,,,,,,,,7.4,3.91,2.13,,,,,,,,,,,,,,,0.73,,,1.08,,,,,,,,,, +57,2PSPB,60,MET,,,,,,,,,,,,,,,,,,7.57,4.25,,1.95,2.25,,,,,,,,,,,,,,,,,,,,,,,,,, +58,2PSPB,61,GLN,,,,,,,,,,,,,,,,,,9.24,4.22,,1.97,2.16,,,,,,,,,,,,,,,,2.68,2.4,,,,,,,,, +59,2PSPB,62,VAL,,,,,,,,,,,,,,,,,,8.94,3.37,2.01,,,,,,,,,,,,,,,1.01,,,0.92,,,,,,,,,, +60,2PSPB,63,SER,,,,,,,,,,,,,,,,,,8.01,4.16,,3.87,4.0,,,,,,,,,,,,,,,,,,,,,,,,,, +61,2PSPB,64,ALA,,,,,,,,,,,,,,,,,,7.48,4.38,1.5,,,,,,,,,,,,,,,,,,,,,,,,,,,, +62,2PSPB,65,ARG,,,,,,,,,,,,,,,,,,6.99,4.2,,1.65,1.65,,3.25,,,3.25,,,,,,,,,,,1.94,1.94,,,,,,,,, +63,2PSPB,66,LYS,,,,,,,,,,,,,,,,,,9.59,4.68,,2.1,2.1,,1.72,,,1.72,,,3.01,3.01,,,,,,,1.52,1.52,,,,,,,,, +64,2PSPB,67,ASN,,,,,,,,,,,,,,,,,,8.88,4.46,,2.89,2.74,,,,,,,,,,,,,,,,,,,,,,,,,, +65,2PSPB,68,CYS,,,,,,,,,,,,,,,,,,9.04,4.41,,1.41,2.59,,,,,,,,,,,,,,,,,,,,,,,,,, +66,2PSPB,69,GLY,,,,,,,,,,,,,,,,,,8.1,3.725,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +67,2PSPB,70,TYR,,,,,,,,,,,,,,,,,,6.39,5.02,,3.11,3.11,6.92,6.92,,,,,6.73,6.73,,,,,,,,,,,,,,,,,, +68,2PSPB,71,PRO,,,,,,,,,,,,,,,,,,,,,,,,3.78,,,3.92,,,,,,,,,,,,,,,,,,,,, +69,2PSPB,72,GLY,,,,,,,,,,,,,,,,,,,3.99,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +70,2PSPB,73,ILE,,,,,,,,,,,,,,,,,,7.45,3.9,0.67,,,0.55,,,,,,,,,,,,,1.63,1.43,1.01,,,,,,,,,, +71,2PSPB,74,SER,,,,,,,,,,,,,,,,,,8.47,4.72,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +72,2PSPB,75,PRO,,,,,,,,,,,,,,,,,,,4.37,,2.31,2.31,,,,,,,,,,,,,,,,,,,,,,,,,, +73,2PSPB,76,GLU,,,,,,,,,,,,,,,,,,8.73,3.93,,1.97,1.97,,,,,,,,,,,,,,,,2.39,2.39,,,,,,,,, +74,2PSPB,77,ASP,,,,,,,,,,,,,,,,,,7.92,4.54,,2.75,2.57,,,,,,,,,,,,,,,,,,,,,,,,,, +75,2PSPB,78,CYS,,,,,,,,,,,,,,,,,,8.26,3.98,,2.88,3.16,,,,,,,,,,,,,,,,,,,,,,,,,, +76,2PSPB,79,ALA,,,,,,,,,,,,,,,,,,8.2,4.22,1.49,,,,,,,,,,,,,,,,,,,,,,,,,,,, +77,2PSPB,80,ALA,,,,,,,,,,,,,,,,,,7.9,4.22,1.59,,,,,,,,,,,,,,,,,,,,,,,,,,,, +78,2PSPB,81,ARG,,,,,,,,,,,,,,,,,,7.17,4.37,,1.83,1.99,,3.23,,,3.23,,,,,,,,,,,1.77,1.89,,,,,,,,, +79,2PSPB,82,ASN,,,,,,,,,,,,,,,,,,8.27,4.34,,3.01,3.09,,,6.79,7.41,,,,,,,,,,,,,,,,,,,,,, +80,2PSPB,83,CYS,,,,,,,,,,,,,,,,,,7.19,4.4,,2.54,3.13,,,,,,,,,,,,,,,,,,,,,,,,,, +81,2PSPB,84,CYS,,,,,,,,,,,,,,,,,,8.48,4.16,,1.07,1.96,,,,,,,,,,,,,,,,,,,,,,,,,, +82,2PSPB,85,PHE,,,,,,,,,,,,,,,,,,8.55,5.95,,2.71,3.0,7.08,7.08,,,,,7.32,7.32,,,,,,,,,,,7.48,,,,,,, +83,2PSPB,86,SER,,,,,,,,,,,,,,,,,,8.91,4.3,,3.56,4.12,,,,,,,,,,,,,,,,,,,,,,,,,, +84,2PSPB,87,ASP,,,,,,,,,,,,,,,,,,8.08,2.59,,1.33,1.14,,,,,,,,,,,,,,,,,,,,,,,,,, +85,2PSPB,88,THR,,,,,,,,,,,,,,,,,,6.95,3.78,4.12,,,,,,,,,,,,,,,,,,1.21,,,,,,,,,, +86,2PSPB,89,ILE,,,,,,,,,,,,,,,,,,7.76,4.71,1.67,,,0.79,,,,,,,,,,,,,1.43,1.12,1.04,,,,,,,,,, +87,2PSPB,90,PRO,,,,,,,,,,,,,,,,,,,4.79,,2.11,2.55,,3.87,,,3.97,,,,,,,,,,,2.16,2.16,,,,,,,,, +88,2PSPB,91,GLU,,,,,,,,,,,,,,,,,,8.82,3.8,,2.15,2.15,,,,,,,,,,,,,,,,2.24,2.24,,,,,,,,, +89,2PSPB,92,VAL,,,,,,,,,,,,,,,,,,7.3,4.66,2.16,,,,,,,,,,,,,,,0.85,,,0.67,,,,,,,,,, +90,2PSPB,93,PRO,,,,,,,,,,,,,,,,,,,4.17,,1.61,2.28,,3.4,,,3.78,,,,,,,,,,,1.89,1.89,,,,,,,,, +91,2PSPB,94,TRP,,,,,,,,,,,,,,,,,,8.06,5.13,,2.41,2.88,7.06,,,,,,9.86,,7.85,,,,,,,,,7.36,,7.44,7.36,,,,, +92,2PSPB,95,CYS,,,,,,,,,,,,,,,,,,8.51,6.12,,2.66,3.12,,,,,,,,,,,,,,,,,,,,,,,,,, +93,2PSPB,96,PHE,,,,,,,,,,,,,,,,,,9.26,5.61,,2.6,3.13,6.68,7.33,,,,,6.91,7.55,,,,,,,,,,,7.15,,,,,,, +94,2PSPB,97,PHE,,,,,,,,,,,,,,,,,,8.24,4.88,,3.0,3.39,7.38,7.38,,,,,7.52,7.52,,,,,,,,,,,7.48,,,,,,, +95,2PSPB,98,PRO,,,,,,,,,,,,,,,,,,,4.68,,2.04,2.04,,3.95,,,4.1,,,,,,,,,,,,,,,,,,,,, +96,2PSPB,99,MET,,,,,,,,,,,,,,,,,,9.01,4.71,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +97,2PSPB,100,SER,,,,,,,,,,,,,,,,,,8.41,4.44,,3.87,4.08,,,,,,,,,,,,,,,,,,,,,,,,,, +98,2PSPB,101,VAL,,,,,,,,,,,,,,,,,,8.24,4.36,2.52,,,,,,,,,,,,,,,0.93,,,1.06,,,,,,,,,, +99,2PSPB,102,GLU,,,,,,,,,,,,,,,,,,8.43,4.09,,2.04,2.04,,,,,,,,,,,,,,,,2.3,2.3,,,,,,,,, +100,2PSPB,103,ASP,,,,,,,,,,,,,,,,,,8.33,4.56,,2.67,2.67,,,,,,,,,,,,,,,,,,,,,,,,,, +101,2PSPB,104,CYS,,,,,,,,,,,,,,,,,,7.7,4.39,,2.68,3.14,,,,,,,,,,,,,,,,,,,,,,,,,, +102,2PSPB,105,HIS,,,,,,,,,,,,,,,,,,,4.59,,3.26,3.36,,7.39,,,,,8.65,,,,,,,,,,,,,,,,,,, +103,2PSPB,106,TYR,,,,,,,,,,,,,,,,,,8.42,4.7,,2.78,3.63,7.37,7.37,,,,,6.83,6.83,,,,,,,,,,,,,,,,,, diff --git a/train_model/test_targets/2Q2TA.csv b/train_model/test_targets/2Q2TA.csv index b6ab8ba..c89d20a 100644 --- a/train_model/test_targets/2Q2TA.csv +++ b/train_model/test_targets/2Q2TA.csv @@ -1,294 +1,268 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2Q2TA,MET,1,,,174.69,55.22,32.82, -2Q2TA,ALA,2,8.1,,177.39,53.35,19.41,125.65 -2Q2TA,ILE,3,7.82,,,60.99,38.89,117.35 -2Q2TA,THR,4,5.33,,174.09,64.2,68.52,117.95 -2Q2TA,LYS,5,6.66,,,54.42,35.16,117.75 -2Q2TA,PRO,6,,,175.39,62.97,31.24, -2Q2TA,LEU,7,7.19,,176.69,55.82,41.17,122.45 -2Q2TA,LEU,8,7.7,,176.09,53.03,44.69,125.65 -2Q2TA,ALA,9,8.24,,177.99,51.74,22.01,123.05 -2Q2TA,ALA,10,8.15,,177.09,50.68,18.98,124.45 -2Q2TA,THR,11,8.68,,172.89,63.99,69.42,119.45 -2Q2TA,LEU,12,8.27,,,55.12,43.43,129.15 -2Q2TA,GLU,13,,,,,, -2Q2TA,ASN,14,,,175.99,51.69,, -2Q2TA,ILE,15,8.88,,,64.07,37.86,125.05 -2Q2TA,GLU,16,,,176.59,58.61,28.74, -2Q2TA,ASP,17,7.76,,176.49,55.71,41.27,116.95 -2Q2TA,VAL,18,7.04,,174.39,63.78,31.4,121.45 -2Q2TA,GLN,19,8.37,,173.79,54.34,29.53,126.85 -2Q2TA,PHE,20,8.26,,,56.33,40.57,120.05 -2Q2TA,PRO,21,,,175.49,62.89,, -2Q2TA,CYS,22,9.1,,171.69,55.5,31.38,115.55 -2Q2TA,LEU,23,8.51,,175.99,53.5,44.27,120.35 -2Q2TA,ALA,24,9.12,,175.79,51.12,23.21,129.55 -2Q2TA,THR,25,8.59,,,58.99,71.25,109.05 -2Q2TA,PRO,26,,,175.09,62.31,31.39, -2Q2TA,LYS,27,7.63,,174.69,57.09,33.5,121.35 -2Q2TA,ILE,28,9.4,,175.59,58.55,36.95,129.75 -2Q2TA,ASP,29,8.7,,174.99,52.97,41.51,128.55 -2Q2TA,GLY,30,7.74,,171.99,45.59,,112.05 -2Q2TA,ILE,31,9.04,,175.79,58.19,38.11,121.15 -2Q2TA,ARG,32,8.51,,175.59,56.12,31.04,131.55 -2Q2TA,SER,33,8.76,,173.29,57.77,65.58,119.95 -2Q2TA,VAL,34,8.19,,174.89,58.35,34.72,125.75 -2Q2TA,LYS,35,8.61,,176.99,55.92,33.1,124.35 -2Q2TA,GLN,36,8.31,,,56.01,29.54,132.95 -2Q2TA,THR,37,,,,,, -2Q2TA,GLN,38,,,,53.5,30.81, -2Q2TA,MET,39,8.09,,175.99,53.97,27.37,115.85 -2Q2TA,LEU,40,8.99,,177.99,52.57,45.22,123.15 -2Q2TA,SER,41,9.18,,175.69,57.33,65.72,117.85 -2Q2TA,ARG,42,9.28,,175.99,58.98,29.46,117.95 -2Q2TA,THR,43,7.57,,176.99,61.49,68.5,107.65 -2Q2TA,PHE,44,8.44,,173.99,59.14,33.86,118.35 -2Q2TA,LYS,45,7.16,,,53.15,31.8,117.15 -2Q2TA,PRO,46,,,177.59,63.48,31.59, -2Q2TA,ILE,47,7.82,,,60.79,36.18,121.65 -2Q2TA,ARG,48,7.56,,176.19,58.31,29.9,125.45 -2Q2TA,ASN,49,7.22,,175.49,54.2,36.81,116.85 -2Q2TA,SER,50,8.29,,176.19,61.65,62.98,125.55 -2Q2TA,VAL,51,7.61,,177.79,66.43,31.64,124.25 -2Q2TA,MET,52,7.13,,177.49,59.64,32.8,117.15 -2Q2TA,ASN,53,8.1,,177.69,56.34,39.1,114.25 -2Q2TA,ARG,54,8.33,,178.69,60.6,29.67,121.35 -2Q2TA,LEU,55,8.13,,178.99,58.17,42.73,118.05 -2Q2TA,LEU,56,7.68,,177.99,57.9,39.55,116.15 -2Q2TA,THR,57,8.29,,176.19,68.23,,115.05 -2Q2TA,GLU,58,7.5,,178.09,58.8,29.61,119.15 -2Q2TA,LEU,59,7.2,,176.89,57.18,44.79,118.25 -2Q2TA,LEU,60,7.59,,,51.75,41.04,117.25 -2Q2TA,PRO,61,,,178.29,61.43,31.5, -2Q2TA,GLU,62,8.41,,176.29,57.63,29.79,123.15 -2Q2TA,GLY,63,8.29,,175.29,45.37,,112.05 -2Q2TA,SER,64,7.16,,175.79,62.35,64.29,116.65 -2Q2TA,ASP,65,8.26,,174.39,52.72,44.97,121.75 -2Q2TA,GLY,66,7.51,,171.79,46.25,,117.85 -2Q2TA,GLU,67,7.66,,174.39,53.85,33.75,116.75 -2Q2TA,ILE,68,9.12,,175.29,61.66,40.02,124.25 -2Q2TA,SER,69,8.88,,172.59,57.51,65.97,121.15 -2Q2TA,ILE,70,8.16,,176.29,60.91,38.86,125.95 -2Q2TA,GLU,71,8.93,,178.19,58.5,28.97,129.65 -2Q2TA,GLY,72,8.91,,173.39,45.95,,114.15 -2Q2TA,ALA,73,7.55,,178.69,51.18,20.89,123.25 -2Q2TA,THR,74,8.63,,,61.36,71.66,111.95 -2Q2TA,PHE,75,9.29,,178.79,62.08,38.93,125.25 -2Q2TA,GLN,76,8.74,,178.29,59.42,27.83,120.95 -2Q2TA,ASP,77,7.81,,179.29,57.43,40.01,121.45 -2Q2TA,THR,78,8.43,,175.59,67.21,,120.95 -2Q2TA,THR,79,8.18,,175.89,67.82,,118.15 -2Q2TA,SER,80,7.84,,176.39,61.58,62.68,115.45 -2Q2TA,ALA,81,7.67,,178.19,55.63,18.84,123.25 -2Q2TA,VAL,82,7.67,,176.19,64.86,33.1,115.45 -2Q2TA,MET,83,8.04,,175.89,54.21,,112.45 -2Q2TA,THR,84,7.0,,174.09,61.88,70.49,114.15 -2Q2TA,GLY,85,8.54,,,46.64,,112.95 -2Q2TA,HIS,86,,,,,, -2Q2TA,LYS,87,,,,,, -2Q2TA,MET,88,,,,,, -2Q2TA,TYR,89,,,,,, -2Q2TA,ASN,90,,,174.39,,, -2Q2TA,ALA,91,5.75,,176.29,52.15,18.85,123.05 -2Q2TA,LYS,92,8.02,,177.29,56.81,32.7,119.65 -2Q2TA,PHE,93,7.99,,172.39,56.31,40.68,116.45 -2Q2TA,SER,94,9.04,,172.59,56.94,66.17,115.05 -2Q2TA,TYR,95,8.67,,174.19,57.07,41.9,122.85 -2Q2TA,TYR,96,8.85,,173.09,57.4,39.2,128.35 -2Q2TA,TRP,97,8.48,,174.09,54.28,31.06,127.45 -2Q2TA,PHE,98,8.46,,175.59,54.46,40.95,120.25 -2Q2TA,ASP,99,8.78,,174.49,53.98,45.08,122.65 -2Q2TA,TYR,100,10.26,,173.09,54.57,40.63,125.05 -2Q2TA,VAL,101,8.76,,174.29,61.7,32.07,131.45 -2Q2TA,THR,102,8.05,,174.89,60.72,69.06,117.35 -2Q2TA,ASP,103,8.57,,175.59,55.18,41.23,118.45 -2Q2TA,ASP,104,7.75,,,51.69,42.63,118.05 -2Q2TA,PRO,105,,,174.69,64.71,32.13, -2Q2TA,LEU,106,8.19,,177.79,54.96,39.9,116.55 -2Q2TA,LYS,107,7.12,,175.49,57.64,32.95,123.05 -2Q2TA,LYS,108,8.74,,179.09,57.74,34.09,125.85 -2Q2TA,TYR,109,8.26,,176.29,62.18,37.7,125.65 -2Q2TA,ILE,110,8.32,,176.39,64.26,38.07,113.75 -2Q2TA,ASP,111,6.99,,178.59,57.3,40.77,122.45 -2Q2TA,ARG,112,8.27,,179.59,61.11,27.35,124.75 -2Q2TA,VAL,113,8.18,,178.79,66.16,30.75,118.75 -2Q2TA,GLU,114,7.25,,178.79,59.71,28.32,120.95 -2Q2TA,ASP,115,7.91,,180.09,58.24,39.86,119.85 -2Q2TA,MET,116,7.86,,177.09,60.14,33.05,123.55 -2Q2TA,LYS,117,8.37,,180.09,60.52,31.96,118.95 -2Q2TA,ASN,118,8.89,,,56.23,38.05,118.35 -2Q2TA,TYR,119,8.19,,179.39,63.58,38.75,122.45 -2Q2TA,ILE,120,8.24,,177.29,65.63,37.83,119.45 -2Q2TA,THR,121,7.91,,176.09,66.6,68.89,115.75 -2Q2TA,VAL,122,7.17,,175.09,63.36,32.0,116.25 -2Q2TA,HIS,123,7.58,,,53.49,28.14,118.15 -2Q2TA,PRO,124,,,179.29,65.78,31.27, -2Q2TA,HIS,125,8.1,,178.59,58.31,28.92,116.25 -2Q2TA,ILE,126,7.44,,175.89,64.57,36.95,117.95 -2Q2TA,LEU,127,7.08,,177.99,55.07,41.23,116.25 -2Q2TA,GLU,128,7.43,,175.69,55.05,30.45,118.15 -2Q2TA,HIS,129,7.95,,176.09,60.3,31.23,125.05 -2Q2TA,ALA,130,7.97,,178.19,54.52,19.08,126.55 -2Q2TA,GLN,131,10.05,,174.39,57.43,30.8,122.15 -2Q2TA,VAL,132,8.09,,173.29,58.2,32.33,119.45 -2Q2TA,LYS,133,8.27,,174.89,55.0,32.21,129.65 -2Q2TA,ILE,134,7.99,,175.09,60.18,36.62,128.35 -2Q2TA,ILE,135,8.93,,,58.68,39.46,129.15 -2Q2TA,PRO,136,,,176.49,62.19,30.98, -2Q2TA,LEU,137,8.85,,173.49,53.4,41.1,129.25 -2Q2TA,ILE,138,7.74,,,56.34,36.6,127.25 -2Q2TA,PRO,139,,,175.89,62.67,, -2Q2TA,VAL,140,8.66,,175.39,60.43,33.79,117.55 -2Q2TA,GLU,141,8.53,,174.79,57.25,30.3,126.05 -2Q2TA,ILE,142,8.74,,176.39,58.73,37.07,127.85 -2Q2TA,ASN,143,9.11,,174.19,55.36,41.69,122.65 -2Q2TA,ASN,144,6.89,,174.29,52.05,39.53,112.65 -2Q2TA,ILE,145,8.01,,175.89,64.61,37.98,118.35 -2Q2TA,THR,146,7.67,,175.09,67.48,68.23,119.25 -2Q2TA,GLU,147,8.19,,,59.1,30.28,120.75 -2Q2TA,LEU,148,7.2,,176.89,57.18,44.79,118.25 -2Q2TA,LEU,149,,,,,, -2Q2TA,GLN,150,,,,,, -2Q2TA,TYR,151,,,,,, -2Q2TA,GLU,152,,,,,, -2Q2TA,ARG,153,,,,,, -2Q2TA,ASP,154,8.31,,179.99,57.69,40.78,118.85 -2Q2TA,VAL,155,8.41,,,66.25,30.87,117.95 -2Q2TA,LEU,156,8.02,,182.44,57.46,,121.85 -2Q2TA,SER,157,7.88,,174.99,61.43,63.13,116.25 -2Q2TA,LYS,158,7.26,,176.29,56.19,33.15,120.45 -2Q2TA,GLY,159,7.58,,174.39,45.52,,106.05 -2Q2TA,PHE,160,7.46,,175.89,57.91,39.07,119.55 -2Q2TA,GLU,161,9.02,,176.09,56.92,30.51,117.05 -2Q2TA,GLY,162,7.12,,174.89,45.19,,103.75 -2Q2TA,VAL,163,8.41,,173.09,61.24,36.41,120.15 -2Q2TA,MET,164,8.96,,175.09,52.11,29.96,123.25 -2Q2TA,ILE,165,8.92,,175.29,60.78,41.54,120.85 -2Q2TA,ARG,166,8.65,,176.39,54.7,34.45,122.35 -2Q2TA,LYS,167,6.92,,,54.51,32.91,121.55 -2Q2TA,PRO,168,,,175.29,66.93,32.02, -2Q2TA,ASP,169,8.34,,176.69,52.45,39.13,109.85 -2Q2TA,GLY,170,7.45,,,46.03,,105.65 -2Q2TA,LYS,171,8.15,,174.79,55.74,33.27,122.65 -2Q2TA,TYR,172,9.07,,173.49,59.33,36.99,124.95 -2Q2TA,LYS,173,5.56,,173.29,55.51,35.12,128.25 -2Q2TA,PHE,174,7.98,,175.59,52.98,35.52,125.95 -2Q2TA,GLY,175,7.58,,173.69,44.06,,111.35 -2Q2TA,ARG,176,8.42,,,55.78,30.57,120.35 -2Q2TA,SER,177,8.27,,174.39,58.86,64.75,122.05 -2Q2TA,THR,178,9.34,,177.19,60.94,70.72,117.85 -2Q2TA,LEU,179,8.74,,175.89,58.25,41.56,124.35 -2Q2TA,LYS,180,8.13,,179.39,58.57,31.76,118.65 -2Q2TA,GLU,181,7.67,,179.39,58.41,30.11,116.75 -2Q2TA,GLY,182,7.15,,173.49,46.21,,101.35 -2Q2TA,ILE,183,6.67,,176.39,65.33,38.67,119.25 -2Q2TA,LEU,184,6.93,,172.79,55.21,43.52,116.15 -2Q2TA,LEU,185,9.25,,174.69,52.66,44.91,127.75 -2Q2TA,LYS,186,8.71,,,54.79,34.47,121.95 -2Q2TA,MET,187,,,,,, -2Q2TA,LYS,188,,,,,, -2Q2TA,GLN,189,,,,,, -2Q2TA,PHE,190,,,176.09,,, -2Q2TA,LYS,191,7.86,,174.49,55.01,,118.05 -2Q2TA,ASP,192,7.91,,175.39,54.18,43.49,119.15 -2Q2TA,ALA,193,8.34,,174.29,51.66,22.99,123.55 -2Q2TA,GLU,194,7.8,,175.69,54.78,33.39,117.25 -2Q2TA,ALA,195,8.89,,175.29,51.66,24.39,121.85 -2Q2TA,THR,196,8.1,,174.99,63.06,70.94,116.85 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-2Q2TA,SER,218,8.12,,174.39,58.79,63.92,117.45 -2Q2TA,LYS,219,8.12,,176.59,56.81,32.46,123.35 -2Q2TA,ARG,220,8.13,,176.39,56.63,30.46,121.65 -2Q2TA,SER,221,8.22,,174.79,58.73,63.93,118.75 -2Q2TA,THR,222,8.03,,,62.07,69.78,115.65 -2Q2TA,HIS,223,,,,,, -2Q2TA,LYS,224,,,176.49,56.7,32.68, -2Q2TA,SER,225,8.29,,174.99,58.92,63.94,117.25 -2Q2TA,GLY,226,8.29,,173.69,45.46,,111.05 -2Q2TA,LYS,227,8.0,,176.49,56.27,32.82,121.55 -2Q2TA,VAL,228,8.14,,175.99,62.67,32.51,122.65 -2Q2TA,GLU,229,8.4,,,57.53,30.97,125.15 -2Q2TA,GLU,230,8.25,,175.89,56.37,30.36,123.75 -2Q2TA,ASP,231,8.2,,,54.71,41.96,122.45 -2Q2TA,VAL,232,7.5,,173.49,58.66,35.21,109.45 -2Q2TA,MET,233,7.88,,173.99,57.91,30.87,121.35 -2Q2TA,GLY,234,9.51,,173.49,45.85,,116.85 -2Q2TA,SER,235,7.84,,172.89,58.48,65.81,114.55 -2Q2TA,ILE,236,8.09,,173.39,59.47,40.03,112.05 -2Q2TA,GLU,237,8.36,,175.89,55.97,30.47,125.85 -2Q2TA,VAL,238,8.62,,172.09,57.49,34.07,117.25 -2Q2TA,ASP,239,8.5,,175.89,52.95,43.38,118.45 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+83,2Q2TA,111,ASN,174.5,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +84,2Q2TA,112,ALA,176.4,51.6,18.3,,,,,,,,,,,,,,,5.753,,,,,,,,,,,,,,,,,,,,,,,,,,123.1,,,, +85,2Q2TA,113,LYS,177.4,56.26,32.15,,,,,,,,,,,,,,,8.018,,,,,,,,,,,,,,,,,,,,,,,,,,119.7,,,, +86,2Q2TA,114,PHE,172.5,55.76,40.13,,,,,,,,,,,,,,,7.992,,,,,,,,,,,,,,,,,,,,,,,,,,116.5,,,, +87,2Q2TA,115,SER,172.7,56.39,65.62,,,,,,,,,,,,,,,9.044,,,,,,,,,,,,,,,,,,,,,,,,,,115.1,,,, +88,2Q2TA,116,TYR,174.3,56.52,41.35,,,,,,,,,,,,,,,8.669,,,,,,,,,,,,,,,,,,,,,,,,,,122.9,,,, +89,2Q2TA,117,TYR,173.2,56.85,38.65,,,,,,,,,,,,,,,8.845,,,,,,,,,,,,,,,,,,,,,,,,,,128.4,,,, +90,2Q2TA,118,TRP,174.2,53.73,30.51,,,,,,,,,,,,,,,8.483,,,,,,,,,,,,,,,,,,,,,,,,,,127.5,,,, +91,2Q2TA,119,PHE,175.7,53.91,40.4,,,,,,,,,,,,,,,8.456,,,,,,,,,,,,,,,,,,,,,,,,,,120.3,,,, +92,2Q2TA,120,ASP,174.6,53.43,44.53,,,,,,,,,,,,,,,8.784,,,,,,,,,,,,,,,,,,,,,,,,,,122.7,,,, +93,2Q2TA,121,TYR,173.2,54.02,40.08,,,,,,,,,,,,,,,10.26,,,,,,,,,,,,,,,,,,,,,,,,,,125.1,,,, +94,2Q2TA,122,VAL,174.4,61.15,31.52,,,,,,,,,,,,,,,8.758,,,,,,,,,,,,,,,,,,,,,,,,,,131.5,,,, +95,2Q2TA,123,THR,175.0,60.17,68.51,,,,,,,,,,,,,,,8.046,,,,,,,,,,,,,,,,,,,,,,,,,,117.4,,,, +96,2Q2TA,124,ASP,175.7,54.63,40.68,,,,,,,,,,,,,,,8.571,,,,,,,,,,,,,,,,,,,,,,,,,,118.5,,,, +97,2Q2TA,125,ASP,,51.14,42.08,,,,,,,,,,,,,,,7.749,,,,,,,,,,,,,,,,,,,,,,,,,,118.1,,,, +98,2Q2TA,126,PRO,174.8,64.16,31.58,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +99,2Q2TA,127,LEU,177.9,54.41,39.35,,,,,,,,,,,,,,,8.187,,,,,,,,,,,,,,,,,,,,,,,,,,116.6,,,, +100,2Q2TA,128,LYS,175.6,57.09,32.4,,,,,,,,,,,,,,,7.115,,,,,,,,,,,,,,,,,,,,,,,,,,123.1,,,, +101,2Q2TA,129,LYS,179.2,57.19,33.54,,,,,,,,,,,,,,,8.745,,,,,,,,,,,,,,,,,,,,,,,,,,125.9,,,, +102,2Q2TA,130,TYR,176.4,61.63,37.15,,,,,,,,,,,,,,,8.255,,,,,,,,,,,,,,,,,,,,,,,,,,125.7,,,, +103,2Q2TA,131,ILE,176.5,63.71,37.52,,,,,,,,,,,,,,,8.318,,,,,,,,,,,,,,,,,,,,,,,,,,113.8,,,, +104,2Q2TA,132,ASP,178.7,56.75,40.22,,,,,,,,,,,,,,,6.994,,,,,,,,,,,,,,,,,,,,,,,,,,122.5,,,, +105,2Q2TA,133,ARG,179.7,60.56,26.8,,,,,,,,,,,,,,,8.266,,,,,,,,,,,,,,,,,,,,,,,,,,124.8,,,, +106,2Q2TA,134,VAL,178.9,65.61,30.2,,,,,,,,,,,,,,,8.178,,,,,,,,,,,,,,,,,,,,,,,,,,118.8,,,, +107,2Q2TA,135,GLU,178.9,59.16,27.77,,,,,,,,,,,,,,,7.251,,,,,,,,,,,,,,,,,,,,,,,,,,121.0,,,, +108,2Q2TA,136,ASP,180.2,57.69,39.31,,,,,,,,,,,,,,,7.911,,,,,,,,,,,,,,,,,,,,,,,,,,119.9,,,, +109,2Q2TA,137,MET,177.2,59.59,32.5,,,,,,,,,,,,,,,7.863,,,,,,,,,,,,,,,,,,,,,,,,,,123.6,,,, +110,2Q2TA,138,LYS,180.2,59.97,31.41,,,,,,,,,,,,,,,8.371,,,,,,,,,,,,,,,,,,,,,,,,,,119.0,,,, +111,2Q2TA,139,ASN,,55.68,37.5,,,,,,,,,,,,,,,8.886,,,,,,,,,,,,,,,,,,,,,,,,,,118.4,,,, +112,2Q2TA,140,TYR,179.5,63.03,38.2,,,,,,,,,,,,,,,8.186,,,,,,,,,,,,,,,,,,,,,,,,,,122.5,,,, +113,2Q2TA,141,ILE,177.4,65.08,37.28,,,,,,,,,,,,,,,8.24,,,,,,,,,,,,,,,,,,,,,,,,,,119.5,,,, +114,2Q2TA,142,THR,176.2,66.05,68.34,,,,,,,,,,,,,,,7.905,,,,,,,,,,,,,,,,,,,,,,,,,,115.8,,,, +115,2Q2TA,143,VAL,175.2,62.81,31.45,,,,,,,,,,,,,,,7.169,,,,,,,,,,,,,,,,,,,,,,,,,,116.3,,,, +116,2Q2TA,144,HIS,,52.94,27.59,,,,,,,,,,,,,,,7.578,,,,,,,,,,,,,,,,,,,,,,,,,,118.2,,,, +117,2Q2TA,145,PRO,179.4,65.23,30.72,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +118,2Q2TA,146,HIS,178.7,57.76,28.37,,,,,,,,,,,,,,,8.1,,,,,,,,,,,,,,,,,,,,,,,,,,116.3,,,, +119,2Q2TA,147,ILE,176.0,64.02,36.4,,,,,,,,,,,,,,,7.436,,,,,,,,,,,,,,,,,,,,,,,,,,118.0,,,, +120,2Q2TA,148,LEU,178.1,54.52,40.68,,,,,,,,,,,,,,,7.077,,,,,,,,,,,,,,,,,,,,,,,,,,116.3,,,, +121,2Q2TA,149,GLU,175.8,54.5,29.9,,,,,,,,,,,,,,,7.432,,,,,,,,,,,,,,,,,,,,,,,,,,118.2,,,, +122,2Q2TA,150,HIS,176.2,59.75,30.68,,,,,,,,,,,,,,,7.946,,,,,,,,,,,,,,,,,,,,,,,,,,125.1,,,, +123,2Q2TA,151,ALA,178.3,53.97,18.53,,,,,,,,,,,,,,,7.967,,,,,,,,,,,,,,,,,,,,,,,,,,126.6,,,, +124,2Q2TA,152,GLN,174.5,56.88,30.25,,,,,,,,,,,,,,,10.05,,,,,,,,,,,,,,,,,,,,,,,,,,122.2,,,, +125,2Q2TA,153,VAL,173.4,57.65,31.78,,,,,,,,,,,,,,,8.088,,,,,,,,,,,,,,,,,,,,,,,,,,119.5,,,, +126,2Q2TA,154,LYS,175.0,54.45,31.66,,,,,,,,,,,,,,,8.273,,,,,,,,,,,,,,,,,,,,,,,,,,129.7,,,, +127,2Q2TA,155,ILE,175.2,59.63,36.07,,,,,,,,,,,,,,,7.987,,,,,,,,,,,,,,,,,,,,,,,,,,128.4,,,, +128,2Q2TA,156,ILE,,58.13,38.91,,,,,,,,,,,,,,,8.93,,,,,,,,,,,,,,,,,,,,,,,,,,129.2,,,, +129,2Q2TA,157,PRO,176.6,61.64,30.43,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +130,2Q2TA,158,LEU,173.6,52.85,40.55,,,,,,,,,,,,,,,8.851,,,,,,,,,,,,,,,,,,,,,,,,,,129.3,,,, +131,2Q2TA,159,ILE,,55.79,36.05,,,,,,,,,,,,,,,7.74,,,,,,,,,,,,,,,,,,,,,,,,,,127.3,,,, +132,2Q2TA,160,PRO,176.0,62.12,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +133,2Q2TA,161,VAL,175.5,59.88,33.24,,,,,,,,,,,,,,,8.657,,,,,,,,,,,,,,,,,,,,,,,,,,117.6,,,, +134,2Q2TA,162,GLU,174.9,56.7,29.75,,,,,,,,,,,,,,,8.531,,,,,,,,,,,,,,,,,,,,,,,,,,126.1,,,, +135,2Q2TA,163,ILE,176.5,58.18,36.52,,,,,,,,,,,,,,,8.737,,,,,,,,,,,,,,,,,,,,,,,,,,127.9,,,, +136,2Q2TA,164,ASN,174.3,54.81,41.14,,,,,,,,,,,,,,,9.109,,,,,,,,,,,,,,,,,,,,,,,,,,122.7,,,, +137,2Q2TA,165,ASN,174.4,51.5,38.98,,,,,,,,,,,,,,,6.895,,,,,,,,,,,,,,,,,,,,,,,,,,112.7,,,, +138,2Q2TA,166,ILE,176.0,64.06,37.43,,,,,,,,,,,,,,,8.012,,,,,,,,,,,,,,,,,,,,,,,,,,118.4,,,, +139,2Q2TA,167,THR,175.2,66.93,67.68,,,,,,,,,,,,,,,7.668,,,,,,,,,,,,,,,,,,,,,,,,,,119.3,,,, +140,2Q2TA,168,GLU,,58.55,29.73,,,,,,,,,,,,,,,8.191,,,,,,,,,,,,,,,,,,,,,,,,,,120.8,,,, +141,2Q2TA,175,ASP,180.1,57.14,40.23,,,,,,,,,,,,,,,8.31,,,,,,,,,,,,,,,,,,,,,,,,,,118.9,,,, +142,2Q2TA,176,VAL,,65.7,30.32,,,,,,,,,,,,,,,8.414,,,,,,,,,,,,,,,,,,,,,,,,,,118.0,,,, +143,2Q2TA,177,LEU,182.55,56.91,,,,,,,,,,,,,,,,8.023,,,,,,,,,,,,,,,,,,,,,,,,,,121.9,,,, +144,2Q2TA,178,SER,175.1,60.88,62.58,,,,,,,,,,,,,,,7.88,,,,,,,,,,,,,,,,,,,,,,,,,,116.3,,,, +145,2Q2TA,179,LYS,176.4,55.64,32.6,,,,,,,,,,,,,,,7.264,,,,,,,,,,,,,,,,,,,,,,,,,,120.5,,,, +146,2Q2TA,180,GLY,174.5,44.97,,,,,,,,,,,,,,,,7.58,,,,,,,,,,,,,,,,,,,,,,,,,,106.1,,,, +147,2Q2TA,181,PHE,176.0,57.36,38.52,,,,,,,,,,,,,,,7.455,,,,,,,,,,,,,,,,,,,,,,,,,,119.6,,,, +148,2Q2TA,182,GLU,176.2,56.37,29.96,,,,,,,,,,,,,,,9.019,,,,,,,,,,,,,,,,,,,,,,,,,,117.1,,,, +149,2Q2TA,183,GLY,175.0,44.64,,,,,,,,,,,,,,,,7.116,,,,,,,,,,,,,,,,,,,,,,,,,,103.8,,,, +150,2Q2TA,184,VAL,173.2,60.69,35.86,,,,,,,,,,,,,,,8.408,,,,,,,,,,,,,,,,,,,,,,,,,,120.2,,,, +151,2Q2TA,185,MET,175.2,51.56,29.41,,,,,,,,,,,,,,,8.964,,,,,,,,,,,,,,,,,,,,,,,,,,123.3,,,, +152,2Q2TA,186,ILE,175.4,60.23,40.99,,,,,,,,,,,,,,,8.917,,,,,,,,,,,,,,,,,,,,,,,,,,120.9,,,, +153,2Q2TA,187,ARG,176.5,54.15,33.9,,,,,,,,,,,,,,,8.651,,,,,,,,,,,,,,,,,,,,,,,,,,122.4,,,, +154,2Q2TA,188,LYS,,53.96,32.36,,,,,,,,,,,,,,,6.917,,,,,,,,,,,,,,,,,,,,,,,,,,121.6,,,, +155,2Q2TA,189,PRO,175.4,66.38,31.47,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +156,2Q2TA,190,ASP,176.8,51.9,38.58,,,,,,,,,,,,,,,8.338,,,,,,,,,,,,,,,,,,,,,,,,,,109.9,,,, +157,2Q2TA,191,GLY,,45.48,,,,,,,,,,,,,,,,7.45,,,,,,,,,,,,,,,,,,,,,,,,,,105.7,,,, +158,2Q2TA,192,LYS,174.9,55.19,32.72,,,,,,,,,,,,,,,8.15,,,,,,,,,,,,,,,,,,,,,,,,,,122.7,,,, +159,2Q2TA,193,TYR,173.6,58.78,36.44,,,,,,,,,,,,,,,9.068,,,,,,,,,,,,,,,,,,,,,,,,,,125.0,,,, +160,2Q2TA,194,LYS,173.4,54.96,34.57,,,,,,,,,,,,,,,5.564,,,,,,,,,,,,,,,,,,,,,,,,,,128.3,,,, +161,2Q2TA,195,PHE,175.7,52.43,34.97,,,,,,,,,,,,,,,7.982,,,,,,,,,,,,,,,,,,,,,,,,,,126.0,,,, +162,2Q2TA,196,GLY,173.8,43.51,,,,,,,,,,,,,,,,7.576,,,,,,,,,,,,,,,,,,,,,,,,,,111.4,,,, +163,2Q2TA,197,ARG,,55.23,30.02,,,,,,,,,,,,,,,8.418,,,,,,,,,,,,,,,,,,,,,,,,,,120.4,,,, +164,2Q2TA,198,SER,174.5,58.31,64.2,,,,,,,,,,,,,,,8.268,,,,,,,,,,,,,,,,,,,,,,,,,,122.1,,,, +165,2Q2TA,199,THR,177.3,60.39,70.17,,,,,,,,,,,,,,,9.342,,,,,,,,,,,,,,,,,,,,,,,,,,117.9,,,, +166,2Q2TA,200,LEU,176.0,57.7,41.01,,,,,,,,,,,,,,,8.745,,,,,,,,,,,,,,,,,,,,,,,,,,124.4,,,, +167,2Q2TA,201,LYS,179.5,58.02,31.21,,,,,,,,,,,,,,,8.131,,,,,,,,,,,,,,,,,,,,,,,,,,118.7,,,, +168,2Q2TA,202,GLU,179.5,57.86,29.56,,,,,,,,,,,,,,,7.667,,,,,,,,,,,,,,,,,,,,,,,,,,116.8,,,, +169,2Q2TA,203,GLY,173.6,45.66,,,,,,,,,,,,,,,,7.147,,,,,,,,,,,,,,,,,,,,,,,,,,101.4,,,, +170,2Q2TA,204,ILE,176.5,64.78,38.12,,,,,,,,,,,,,,,6.667,,,,,,,,,,,,,,,,,,,,,,,,,,119.3,,,, +171,2Q2TA,205,LEU,172.9,54.66,42.97,,,,,,,,,,,,,,,6.93,,,,,,,,,,,,,,,,,,,,,,,,,,116.2,,,, +172,2Q2TA,206,LEU,174.8,52.11,44.36,,,,,,,,,,,,,,,9.25,,,,,,,,,,,,,,,,,,,,,,,,,,127.8,,,, +173,2Q2TA,207,LYS,,54.24,33.92,,,,,,,,,,,,,,,8.71,,,,,,,,,,,,,,,,,,,,,,,,,,122.0,,,, +174,2Q2TA,211,PHE,176.2,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +175,2Q2TA,212,LYS,174.6,54.46,,,,,,,,,,,,,,,,7.855,,,,,,,,,,,,,,,,,,,,,,,,,,118.1,,,, +176,2Q2TA,213,ASP,175.5,53.63,42.94,,,,,,,,,,,,,,,7.906,,,,,,,,,,,,,,,,,,,,,,,,,,119.2,,,, +177,2Q2TA,214,ALA,174.4,51.11,22.44,,,,,,,,,,,,,,,8.336,,,,,,,,,,,,,,,,,,,,,,,,,,123.6,,,, +178,2Q2TA,215,GLU,175.8,54.23,32.84,,,,,,,,,,,,,,,7.805,,,,,,,,,,,,,,,,,,,,,,,,,,117.3,,,, +179,2Q2TA,216,ALA,175.4,51.11,23.84,,,,,,,,,,,,,,,8.893,,,,,,,,,,,,,,,,,,,,,,,,,,121.9,,,, +180,2Q2TA,217,THR,175.1,62.51,70.39,,,,,,,,,,,,,,,8.1,,,,,,,,,,,,,,,,,,,,,,,,,,116.9,,,, +181,2Q2TA,218,ILE,176.8,64.01,37.09,,,,,,,,,,,,,,,9.032,,,,,,,,,,,,,,,,,,,,,,,,,,125.2,,,, +182,2Q2TA,219,ILE,175.9,61.09,38.71,,,,,,,,,,,,,,,9.412,,,,,,,,,,,,,,,,,,,,,,,,,,126.2,,,, +183,2Q2TA,220,SER,172.2,57.47,62.9,,,,,,,,,,,,,,,7.938,,,,,,,,,,,,,,,,,,,,,,,,,,113.8,,,, +184,2Q2TA,221,MET,174.5,55.55,36.67,,,,,,,,,,,,,,,8.349,,,,,,,,,,,,,,,,,,,,,,,,,,116.5,,,, +185,2Q2TA,222,THR,174.3,61.54,67.15,,,,,,,,,,,,,,,8.829,,,,,,,,,,,,,,,,,,,,,,,,,,118.7,,,, +186,2Q2TA,223,ALA,176.7,51.94,17.4,,,,,,,,,,,,,,,8.887,,,,,,,,,,,,,,,,,,,,,,,,,,132.1,,,, +187,2Q2TA,224,LEU,176.5,55.64,41.75,,,,,,,,,,,,,,,7.745,,,,,,,,,,,,,,,,,,,,,,,,,,123.2,,,, +188,2Q2TA,225,PHE,,57.35,38.39,,,,,,,,,,,,,,,8.361,,,,,,,,,,,,,,,,,,,,,,,,,,124.6,,,, +189,2Q2TA,226,LYS,175.7,55.81,32.28,,,,,,,,,,,,,,,8.032,,,,,,,,,,,,,,,,,,,,,,,,,,123.9,,,, +190,2Q2TA,227,ASN,175.6,53.08,38.39,,,,,,,,,,,,,,,8.218,,,,,,,,,,,,,,,,,,,,,,,,,,120.2,,,, +191,2Q2TA,228,THR,,61.8,69.28,,,,,,,,,,,,,,,8.007,,,,,,,,,,,,,,,,,,,,,,,,,,114.6,,,, +192,2Q2TA,229,ASN,175.5,53.12,38.38,,,,,,,,,,,,,,,8.367,,,,,,,,,,,,,,,,,,,,,,,,,,121.4,,,, +193,2Q2TA,230,THR,174.7,61.93,69.32,,,,,,,,,,,,,,,7.98,,,,,,,,,,,,,,,,,,,,,,,,,,114.8,,,, +194,2Q2TA,231,LYS,176.9,56.25,31.99,,,,,,,,,,,,,,,8.237,,,,,,,,,,,,,,,,,,,,,,,,,,123.7,,,, +195,2Q2TA,232,THR,174.6,61.57,69.52,,,,,,,,,,,,,,,7.966,,,,,,,,,,,,,,,,,,,,,,,,,,115.3,,,, +196,2Q2TA,233,LYS,176.3,56.27,32.14,,,,,,,,,,,,,,,8.192,,,,,,,,,,,,,,,,,,,,,,,,,,123.3,,,, +197,2Q2TA,234,ASP,179.2,54.15,40.8,,,,,,,,,,,,,,,8.119,,,,,,,,,,,,,,,,,,,,,,,,,,121.0,,,, +198,2Q2TA,235,ASN,175.2,53.14,38.35,,,,,,,,,,,,,,,8.131,,,,,,,,,,,,,,,,,,,,,,,,,,118.8,,,, +199,2Q2TA,236,PHE,176.4,58.0,46.35,,,,,,,,,,,,,,,8.131,,,,,,,,,,,,,,,,,,,,,,,,,,120.4,,,, +200,2Q2TA,237,GLY,174.2,45.15,,,,,,,,,,,,,,,,8.139,,,,,,,,,,,,,,,,,,,,,,,,,,110.0,,,, +201,2Q2TA,238,TYR,176.2,58.01,38.05,,,,,,,,,,,,,,,7.903,,,,,,,,,,,,,,,,,,,,,,,,,,120.6,,,, +202,2Q2TA,239,SER,174.5,58.24,63.37,,,,,,,,,,,,,,,8.122,,,,,,,,,,,,,,,,,,,,,,,,,,117.5,,,, +203,2Q2TA,240,LYS,176.7,56.26,31.91,,,,,,,,,,,,,,,8.117,,,,,,,,,,,,,,,,,,,,,,,,,,123.4,,,, +204,2Q2TA,241,ARG,176.5,56.08,29.91,,,,,,,,,,,,,,,8.128,,,,,,,,,,,,,,,,,,,,,,,,,,121.7,,,, +205,2Q2TA,242,SER,174.9,58.18,63.38,,,,,,,,,,,,,,,8.222,,,,,,,,,,,,,,,,,,,,,,,,,,118.8,,,, +206,2Q2TA,243,THR,,61.52,69.23,,,,,,,,,,,,,,,8.032,,,,,,,,,,,,,,,,,,,,,,,,,,115.7,,,, +207,2Q2TA,245,LYS,176.6,56.15,32.13,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +208,2Q2TA,246,SER,175.1,58.37,63.39,,,,,,,,,,,,,,,8.294,,,,,,,,,,,,,,,,,,,,,,,,,,117.3,,,, +209,2Q2TA,247,GLY,173.8,44.91,,,,,,,,,,,,,,,,8.286,,,,,,,,,,,,,,,,,,,,,,,,,,111.1,,,, +210,2Q2TA,248,LYS,176.6,55.72,32.27,,,,,,,,,,,,,,,7.999,,,,,,,,,,,,,,,,,,,,,,,,,,121.6,,,, +211,2Q2TA,249,VAL,176.1,62.12,31.96,,,,,,,,,,,,,,,8.143,,,,,,,,,,,,,,,,,,,,,,,,,,122.7,,,, +212,2Q2TA,250,GLU,,56.98,30.42,,,,,,,,,,,,,,,8.398,,,,,,,,,,,,,,,,,,,,,,,,,,125.2,,,, +213,2Q2TA,251,GLU,176.0,55.82,29.81,,,,,,,,,,,,,,,8.249,,,,,,,,,,,,,,,,,,,,,,,,,,123.8,,,, +214,2Q2TA,252,ASP,,54.16,41.41,,,,,,,,,,,,,,,8.196,,,,,,,,,,,,,,,,,,,,,,,,,,122.5,,,, +215,2Q2TA,253,VAL,173.6,58.11,34.66,,,,,,,,,,,,,,,7.495,,,,,,,,,,,,,,,,,,,,,,,,,,109.5,,,, +216,2Q2TA,254,MET,174.1,57.36,30.32,,,,,,,,,,,,,,,7.876,,,,,,,,,,,,,,,,,,,,,,,,,,121.4,,,, +217,2Q2TA,255,GLY,173.6,45.3,,,,,,,,,,,,,,,,9.511,,,,,,,,,,,,,,,,,,,,,,,,,,116.9,,,, +218,2Q2TA,256,SER,173.0,57.93,65.26,,,,,,,,,,,,,,,7.843,,,,,,,,,,,,,,,,,,,,,,,,,,114.6,,,, +219,2Q2TA,257,ILE,173.5,58.92,39.48,,,,,,,,,,,,,,,8.089,,,,,,,,,,,,,,,,,,,,,,,,,,112.1,,,, +220,2Q2TA,258,GLU,176.0,55.42,29.92,,,,,,,,,,,,,,,8.357,,,,,,,,,,,,,,,,,,,,,,,,,,125.9,,,, +221,2Q2TA,259,VAL,172.2,56.94,33.52,,,,,,,,,,,,,,,8.615,,,,,,,,,,,,,,,,,,,,,,,,,,117.3,,,, +222,2Q2TA,260,ASP,176.0,52.4,42.83,,,,,,,,,,,,,,,8.502,,,,,,,,,,,,,,,,,,,,,,,,,,118.5,,,, +223,2Q2TA,261,TYR,174.2,53.9,39.29,,,,,,,,,,,,,,,9.293,,,,,,,,,,,,,,,,,,,,,,,,,,128.9,,,, +224,2Q2TA,262,ASP,175.2,54.75,39.35,,,,,,,,,,,,,,,8.65,,,,,,,,,,,,,,,,,,,,,,,,,,127.1,,,, +225,2Q2TA,263,GLY,174.6,44.89,,,,,,,,,,,,,,,,8.784,,,,,,,,,,,,,,,,,,,,,,,,,,106.2,,,, +226,2Q2TA,264,VAL,174.5,61.59,32.25,,,,,,,,,,,,,,,7.636,,,,,,,,,,,,,,,,,,,,,,,,,,123.7,,,, +227,2Q2TA,265,VAL,,60.3,32.09,,,,,,,,,,,,,,,8.124,,,,,,,,,,,,,,,,,,,,,,,,,,127.2,,,, +228,2Q2TA,266,PHE,172.9,55.81,39.67,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +229,2Q2TA,267,SER,174.3,57.65,64.53,,,,,,,,,,,,,,,8.38,,,,,,,,,,,,,,,,,,,,,,,,,,114.8,,,, +230,2Q2TA,268,ILE,175.6,61.34,38.96,,,,,,,,,,,,,,,9.295,,,,,,,,,,,,,,,,,,,,,,,,,,122.5,,,, +231,2Q2TA,269,GLY,173.4,44.54,,,,,,,,,,,,,,,,8.93,,,,,,,,,,,,,,,,,,,,,,,,,,113.9,,,, +232,2Q2TA,270,THR,172.5,61.08,70.38,,,,,,,,,,,,,,,7.367,,,,,,,,,,,,,,,,,,,,,,,,,,116.0,,,, +233,2Q2TA,271,GLY,172.2,44.42,,,,,,,,,,,,,,,,8.686,,,,,,,,,,,,,,,,,,,,,,,,,,112.2,,,, +234,2Q2TA,272,PHE,176.4,54.88,41.53,,,,,,,,,,,,,,,6.543,,,,,,,,,,,,,,,,,,,,,,,,,,116.8,,,, +235,2Q2TA,273,ASP,176.4,51.92,41.27,,,,,,,,,,,,,,,9.078,,,,,,,,,,,,,,,,,,,,,,,,,,124.1,,,, 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+256,2Q2TA,294,PHE,171.7,55.27,41.77,,,,,,,,,,,,,,,8.883,,,,,,,,,,,,,,,,,,,,,,,,,,121.8,,,, +257,2Q2TA,295,LYS,,53.45,36.59,,,,,,,,,,,,,,,8.828,,,,,,,,,,,,,,,,,,,,,,,,,,119.4,,,, +258,2Q2TA,308,PRO,177.5,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +259,2Q2TA,309,VAL,175.1,60.14,34.72,,,,,,,,,,,,,,,9.265,,,,,,,,,,,,,,,,,,,,,,,,,,119.7,,,, +260,2Q2TA,310,PHE,173.2,59.28,,,,,,,,,,,,,,,,8.217,,,,,,,,,,,,,,,,,,,,,,,,,,127.5,,,, +261,2Q2TA,311,ILE,,59.33,,,,,,,,,,,,,,,,7.804,,,,,,,,,,,,,,,,,,,,,,,,,,123.2,,,, +262,2Q2TA,312,GLY,171.2,45.89,,,,,,,,,,,,,,,,6.374,,,,,,,,,,,,,,,,,,,,,,,,,,104.7,,,, +263,2Q2TA,313,ILE,175.9,59.32,38.31,,,,,,,,,,,,,,,8.679,,,,,,,,,,,,,,,,,,,,,,,,,,121.2,,,, +264,2Q2TA,314,ARG,175.9,55.91,29.83,,,,,,,,,,,,,,,8.534,,,,,,,,,,,,,,,,,,,,,,,,,,128.2,,,, +265,2Q2TA,315,HIS,176.4,56.68,29.77,,,,,,,,,,,,,,,8.54,,,,,,,,,,,,,,,,,,,,,,,,,,123.6,,,, +266,2Q2TA,316,GLU,,56.28,29.48,,,,,,,,,,,,,,,8.6,,,,,,,,,,,,,,,,,,,,,,,,,,121.4,,,, diff --git a/train_model/test_targets/2SEMA.csv b/train_model/test_targets/2SEMA.csv index 8e9a987..a187ae7 100644 --- a/train_model/test_targets/2SEMA.csv +++ b/train_model/test_targets/2SEMA.csv @@ -1,59 +1,63 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2SEMA,GLU,155,8.69,4.38,176.23,56.1,30.3,123.82 -2SEMA,THR,156,8.21,4.18,173.63,62.2,69.7,118.02 -2SEMA,LYS,157,8.44,4.34,174.53,55.6,34.2,125.02 -2SEMA,PHE,158,8.48,5.63,175.93,56.1,43.0,117.52 -2SEMA,VAL,159,,,,,, -2SEMA,GLN,160,,,,,, -2SEMA,ALA,161,,,,,, -2SEMA,LEU,162,9.47,3.94,175.23,55.3,43.1,125.82 -2SEMA,PHE,163,7.13,4.81,173.93,54.1,43.7,113.12 -2SEMA,ASP,164,8.51,4.69,175.63,54.9,41.1,118.12 -2SEMA,PHE,165,8.56,4.88,172.93,56.6,42.0,122.22 -2SEMA,ASN,166,8.33,5.01,,49.7,39.4,125.52 -2SEMA,PRO,167,,3.91,177.13,62.7,33.9, -2SEMA,GLN,168,8.49,4.27,175.53,55.0,30.0,117.82 -2SEMA,GLU,169,7.27,4.51,176.53,55.0,31.5,117.02 -2SEMA,SER,170,8.63,4.26,175.43,59.8,63.1,118.12 -2SEMA,GLY,171,8.8,,174.63,45.2,,110.82 -2SEMA,GLU,172,7.36,5.23,175.13,54.5,30.9,118.62 -2SEMA,LEU,173,9.0,4.3,172.23,54.3,45.3,126.92 -2SEMA,ALA,174,7.63,4.3,177.93,51.3,20.4,124.42 -2SEMA,PHE,175,8.18,4.78,174.83,56.3,40.5,113.12 -2SEMA,LYS,176,9.57,4.97,175.73,53.2,35.3,121.62 -2SEMA,ARG,177,9.06,3.22,176.73,58.6,30.0, -2SEMA,GLY,178,8.72,,174.93,44.7,,115.02 -2SEMA,ASP,179,8.42,4.44,175.23,56.0,41.5,123.42 -2SEMA,VAL,180,8.25,4.15,175.23,62.6,31.5,121.12 -2SEMA,ILE,181,9.09,4.02,175.93,60.7,41.9,131.02 -2SEMA,THR,182,8.96,4.44,174.23,63.1,69.4,124.22 -2SEMA,LEU,183,8.87,4.31,175.73,55.8,43.1,130.02 -2SEMA,ILE,184,9.07,4.1,175.93,61.8,39.1,125.02 -2SEMA,ASN,185,7.78,4.62,172.93,54.3,42.2,115.12 -2SEMA,LYS,186,8.71,4.34,175.23,54.4,30.1,123.52 -2SEMA,ASP,187,8.26,4.19,177.03,54.5,40.3,121.72 -2SEMA,ASP,188,8.59,4.99,174.43,51.2,43.7,122.52 -2SEMA,PRO,189,,4.59,178.23,64.2,32.3, -2SEMA,ASN,190,8.63,4.48,174.93,54.4,41.2,114.52 -2SEMA,TRP,191,8.32,4.8,174.63,56.0,30.8,123.62 -2SEMA,TRP,192,8.16,5.09,172.93,52.9,32.3,126.12 -2SEMA,GLU,193,8.7,5.15,176.93,54.3,32.4,118.42 -2SEMA,GLY,194,9.37,,169.63,45.6,,114.22 -2SEMA,GLN,195,9.04,5.58,173.63,54.1,33.1,118.62 -2SEMA,LEU,196,8.92,4.72,175.93,54.3,46.0,126.92 -2SEMA,ASN,197,9.73,4.3,174.53,55.0,37.1,126.72 -2SEMA,ASN,198,8.79,4.45,174.33,54.7,37.4,113.62 -2SEMA,ARG,199,8.1,4.68,174.23,55.4,32.5,120.52 -2SEMA,ARG,200,8.5,5.63,176.23,54.4,34.4,120.52 -2SEMA,GLY,201,8.72,,171.93,45.6,,109.42 -2SEMA,ILE,202,8.42,6.11,177.23,60.0,41.6,113.12 -2SEMA,PHE,203,8.94,5.13,170.53,55.6,39.4,117.32 -2SEMA,PRO,204,,3.68,,61.2,30.9, -2SEMA,SER,205,7.72,2.72,174.73,59.9,60.5,121.12 -2SEMA,ASN,206,7.89,4.57,175.53,53.4,36.3,115.02 -2SEMA,TYR,207,7.85,4.76,175.23,58.3,38.7,118.92 -2SEMA,VAL,208,,,,,, -2SEMA,CYS,209,,,,,, -2SEMA,PRO,210,,,,,, -2SEMA,TYR,211,8.08,4.68,173.83,57.0,40.6,124.22 -2SEMA,ASN,212,8.2,4.63,173.93,52.8,39.5,125.82 +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,2SEMA,1,HIS,,,29.6,,,121.1,,137.6,,,,,,,,,,,,,,,,7.27,,,,,7.33,8.5,,,,,,,,,,,,,,,,,, +1,2SEMA,2,MET,,55.9,33.6,,,,17.0,,,,32.0,,,,,,,,4.43,,1.96,1.96,,,,,,2.04,,,,,,,,,,2.48,2.48,,,,,,,,, +2,2SEMA,3,GLU,175.6,56.3,30.5,,,,,,,,36.0,,,,,,,8.69,4.38,,1.91,1.91,,,,,,,,,,,,,,,,2.27,2.27,,,,,124.9,,,, +3,2SEMA,4,THR,173.0,62.4,69.9,,,,,,,,,,22.6,,,,,8.21,4.18,3.94,,,,,,,,,,,,,,,,,,0.99,,,,,,119.1,,,, +4,2SEMA,5,LYS,173.9,55.8,34.4,28.8,,,42.3,,,,24.8,,,,,,,8.44,4.34,,1.54,1.54,,1.51,,,1.51,,,2.84,2.84,,,,,,,1.17,1.13,,,,,126.1,,,, +5,2SEMA,6,PHE,175.3,56.3,43.2,,132.0,132.0,,131.8,,131.8,,,,,129.8,,,8.48,5.63,,3.02,3.02,7.18,7.18,,,,,7.36,7.36,,,,,,,,,,,7.25,,,118.6,,,, +6,2SEMA,7,VAL,172.3,58.8,35.8,,,,,,,,,23.5,19.3,,,,,9.18,5.06,2.09,,,,,,,,,,,,,,,1.01,,,0.76,,,,,,114.4,,,, 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+23,2SEMA,24,LYS,175.1,53.4,35.5,28.9,,,42.5,,,,24.7,,,,,,,9.57,4.97,,1.73,1.73,,1.63,,,1.63,,,2.99,2.99,,,,,,,1.4,1.4,,,,,122.7,,,, +24,2SEMA,25,ARG,176.1,58.8,30.2,43.7,,,,,,,26.9,,,,,,,9.06,3.22,,1.61,1.43,,3.11,,,3.11,,,,,,,,,,,1.58,1.28,,,,,,,121.7,, +25,2SEMA,26,GLY,174.3,44.9,,,,,,,,,,,,,,,,8.72,3.925,,,,,,,,,,,,,,,,,,,,,,,,,116.1,,,, +26,2SEMA,27,ASP,174.6,56.2,41.7,,,,,,,,,,,,,,,8.42,4.44,,2.73,2.32,,,,,,,,,,,,,,,,,,,,,,124.5,,,, +27,2SEMA,28,VAL,174.6,62.8,31.7,,,,,,,,,21.4,20.5,,,,,8.25,4.15,1.61,,,,,,,,,,,,,,,0.27,,,0.22,,,,,,122.2,,,, +28,2SEMA,29,ILE,175.3,60.9,42.1,,14.6,,,,,,,29.4,18.1,,,,,9.09,4.02,1.23,,,-0.48,,,,,,,,,,,,,0.42,1.01,0.53,,,,,,132.1,,,, +29,2SEMA,30,THR,173.6,63.3,69.6,,,,,,,,,,21.1,,,,,8.96,4.44,4.24,,,,,,,,,,,,,,,,,,1.02,,,,,,125.3,,,, +30,2SEMA,31,LEU,175.1,56.0,43.3,,24.9,25.1,,,,,27.2,,,,,,,8.87,4.31,,1.45,1.31,0.72,0.61,,,,,,,,,,1.29,,,,,,,,,,131.1,,,, +31,2SEMA,32,ILE,175.3,62.0,39.3,,12.1,,,,,,,27.7,17.1,,,,,9.07,4.1,1.3,,,0.73,,,,,,,,,,,,,1.15,1.31,0.79,,,,,,126.1,,,, +32,2SEMA,33,ASN,172.3,54.5,42.4,,,,,,,,175.7,,,,,,,7.78,4.62,,2.71,2.71,,,7.68,6.93,,,,,,,,,,,,,,,,,,116.2,115.6,,, +33,2SEMA,34,LYS,174.6,54.6,30.3,29.4,,,41.5,,,,22.4,,,,,,,8.71,4.34,,0.33,0.56,,0.94,,,0.94,,,2.08,2.39,,,,,,,0.35,0.66,,,,,124.6,,,, +34,2SEMA,35,ASP,176.4,54.7,40.5,,,,,,,,,,,,,,,8.26,4.19,,2.69,2.69,,,,,,,,,,,,,,,,,,,,,,122.8,,,, +35,2SEMA,36,ASP,173.8,51.4,43.9,,,,,,,,,,,,,,,8.59,4.99,,2.61,3.54,,,,,,,,,,,,,,,,,,,,,,123.6,,,, +36,2SEMA,37,PRO,177.6,64.4,32.5,50.7,,,,,,,27.6,,,,,,,,4.59,,1.83,2.34,,3.79,,,3.79,,,,,,,,,,,1.99,1.99,,,,,,,,, +37,2SEMA,38,ASN,174.3,54.6,41.4,,,,,,,,176.2,,,,,,,8.63,4.48,,2.36,2.76,,,6.99,7.92,,,,,,,,,,,,,,,,,,115.6,115.6,,, +38,2SEMA,39,TRP,174.0,56.2,31.0,,127.5,,,,120.1,,,,,120.0,,114.7,124.5,8.32,4.8,,2.82,2.82,7.12,,,,,,9.94,,7.0,,,,,,,,,6.69,,7.37,7.12,124.7,,,129.4, +39,2SEMA,40,TRP,172.3,53.1,32.5,,125.4,,,,119.8,,,,,121.1,,114.6,124.4,8.16,5.09,,2.04,2.77,7.34,,,,,,9.35,,7.23,,,,,,,,,6.83,,7.97,7.14,127.2,,,130.0, +40,2SEMA,41,GLU,176.3,54.5,32.6,,,,,,,,35.4,,,,,,,8.7,5.15,,1.96,1.96,,,,,,,,,,,,,,,,2.12,2.23,,,,,119.5,,,, +41,2SEMA,42,GLY,169.0,45.8,,,,,,,,,,,,,,,,9.37,4.52,,,,,,,,,,,,,,,,,,,,,,,,,115.3,,,, +42,2SEMA,43,GLN,173.0,54.3,33.3,179.3,,,,,,,33.6,,,,,,,9.04,5.58,,1.99,1.86,,,,,,,,,,7.44,6.83,,,,,2.25,2.25,,,,,119.7,,,,111.4 +43,2SEMA,44,LEU,175.3,54.5,46.2,,27.2,23.9,,,,,27.6,,,,,,,8.92,4.72,,1.83,1.39,1.01,0.91,,,,,,,,,,1.48,,,,,,,,,,128.0,,,, +44,2SEMA,45,ASN,173.9,55.2,37.3,,,,,,,,176.8,,,,,,,9.73,4.3,,2.93,2.93,,,7.66,7.08,,,,,,,,,,,,,,,,,,127.8,114.4,,, +45,2SEMA,46,ASN,173.7,54.9,37.6,,,,,,,,177.9,,,,,,,8.79,4.45,,2.99,2.99,,,7.57,6.93,,,,,,,,,,,,,,,,,,114.7,113.9,,, +46,2SEMA,47,ARG,173.6,55.6,32.7,43.5,,,,,,,28.2,,,,,,,8.1,4.68,,2.0,1.83,,3.33,,,3.33,,,,,,,,,,,1.75,1.67,,,,,121.6,,,, +47,2SEMA,48,ARG,175.6,54.6,34.6,44.0,,,,,,,27.2,,,,,,,8.5,5.63,,1.8,1.73,,3.09,,,3.09,,,,,,,,,,,1.62,1.62,,,,,121.6,,,, +48,2SEMA,49,GLY,171.3,45.8,,,,,,,,,,,,,,,,8.72,4.17,,,,,,,,,,,,,,,,,,,,,,,,,110.5,,,, +49,2SEMA,50,ILE,176.6,60.2,41.8,,13.4,,,,,,,26.3,17.5,,,,,8.42,6.11,1.99,,,0.4,,,,,,,,,,,,,1.43,1.16,0.88,,,,,,114.2,,,, +50,2SEMA,51,PHE,169.9,55.8,39.6,,134.0,134.0,,130.1,,130.1,,,,,127.8,,,8.94,5.13,,3.47,2.77,7.05,7.05,,,,,6.95,6.95,,,,,,,,,,,6.99,,,118.4,,,, +51,2SEMA,52,PRO,,61.4,31.1,50.7,,,,,,,27.4,,,,,,,,3.68,,1.26,1.26,,2.55,,,2.05,,,,,,,,,,,0.52,0.52,,,,,,,,, +52,2SEMA,53,SER,174.1,60.1,60.7,,,,,,,,,,,,,,,7.72,2.72,,1.73,1.32,,,,,,,,,,,,,,,,,,,,,,122.2,,,, +53,2SEMA,54,ASN,174.9,53.6,36.5,,,,,,,,176.5,,,,,,,7.89,4.57,,2.63,2.94,,,7.36,6.5,,,,,,,,,,,,,,,,,,116.1,111.4,,, +54,2SEMA,55,TYR,174.6,58.5,38.9,,131.3,131.3,,118.5,,118.5,,,,,,,,7.85,4.76,,3.44,3.53,6.95,6.95,,,,,6.8,6.8,,,,,,,,,,,,,,120.0,,,, +55,2SEMA,56,VAL,172.6,58.6,36.7,,,,,,,,,21.6,21.6,,,,,7.24,5.34,1.86,,,,,,,,,,,,,,,0.32,,,1.01,,,,,,109.4,,,, +56,2SEMA,57,ALA,173.7,49.5,21.5,,,,,,,,,,,,,,,8.61,5.04,1.38,,,,,,,,,,,,,,,,,,,,,,,,123.3,,,, +57,2SEMA,58,PRO,174.9,64.5,32.6,51.0,,,,,,,28.4,,,,,,,,4.49,,1.9,2.47,,3.99,,,3.67,,,,,,,,,,,2.04,2.2,,,,,,,,, +58,2SEMA,59,TYR,173.2,57.2,40.8,,132.9,132.9,,118.7,,118.7,,,,,,,,8.08,4.68,,2.54,2.6,6.81,6.81,,,,,6.57,6.57,,,,,,,,,,,,,,125.3,,,, +59,2SEMA,60,ASN,173.3,53.0,39.7,,,,,,,,176.4,,,,,,,8.2,4.63,,2.68,2.44,,,6.76,7.43,,,,,,,,,,,,,,,,,,126.9,113.3,,, +60,2SEMA,61,SER,172.8,58.2,64.1,,,,,,,,,,,,,,,7.85,4.22,,3.7,3.7,,,,,,,,,,,,,,,,,,,,,,117.2,,,, +61,2SEMA,62,ASN,178.9,55.0,40.4,,,,,,,,177.9,,,,,,,8.0,4.43,,2.7,2.62,,,6.74,7.41,,,,,,,,,,,,,,,,,,126.6,113.3,,, diff --git a/train_model/test_targets/2SGDI.csv b/train_model/test_targets/2SGDI.csv index 75e00bb..ad709eb 100644 --- a/train_model/test_targets/2SGDI.csv +++ b/train_model/test_targets/2SGDI.csv @@ -1,52 +1,34 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2SGDI,VAL,6,,,,,, -2SGDI,ASP,7,,,,52.66,, -2SGDI,CYS,8,,,,,, -2SGDI,SER,9,,,,,, -2SGDI,GLU,10,,,,56.96,, -2SGDI,TYR,11,,,,57.16,37.2, -2SGDI,PRO,12,,,,62.16,, -2SGDI,LYS,13,,,,,, -2SGDI,PRO,14,,,,62.16,, -2SGDI,ALA,15,,,,54.56,16.9, -2SGDI,CYS,16,,,,,, -2SGDI,THR,17,,,,,, -2SGDI,ASP,18,,,,52.66,, -2SGDI,GLU,19,,,,56.96,, -2SGDI,TYR,20,,,,57.16,37.2, -2SGDI,ARG,21,,,,57.16,, -2SGDI,PRO,22,,,,62.16,, -2SGDI,LEU,23,,,,54.76,, -2SGDI,CYS,24,,,,53.96,, -2SGDI,GLY,25,,,,,, -2SGDI,SER,26,,,,60.36,60.6, -2SGDI,ASP,27,,,,52.66,, -2SGDI,ASN,28,,,,54.26,36.3, -2SGDI,LYS,29,,,,55.16,, -2SGDI,THR,30,,,,62.06,67.6, -2SGDI,TYR,31,,,,57.16,37.2, -2SGDI,GLY,32,,,,46.76,, -2SGDI,ASN,33,,,,51.36,, -2SGDI,LYS,34,,,,59.66,, -2SGDI,CYS,35,,,,54.26,, -2SGDI,ASN,36,,,,,, -2SGDI,PHE,37,,,,59.86,38.2, -2SGDI,CYS,38,,,,54.96,, -2SGDI,ASN,39,,,,55.26,, -2SGDI,ALA,40,,,,54.56,16.9, -2SGDI,VAL,41,,,,66.26,, -2SGDI,VAL,42,,,,65.46,, -2SGDI,GLU,43,,,,57.06,, -2SGDI,SER,44,,,,58.56,63.0, -2SGDI,ASN,45,,,,53.76,35.7, -2SGDI,GLY,46,,,,45.16,, -2SGDI,THR,47,,,,62.66,68.4, -2SGDI,LEU,48,,,,54.56,, -2SGDI,THR,49,,,,58.66,70.2, -2SGDI,LEU,50,,,,59.56,, -2SGDI,SER,51,,,,59.66,61.9, -2SGDI,HIS,52,,,,54.16,, -2SGDI,PHE,53,,,,59.86,38.2, -2SGDI,GLY,54,,,,43.76,, -2SGDI,LYS,55,,,,55.66,, -2SGDI,CYS,56,,,,54.26,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,2SGDI,1,GLU,,56.0,,,,,,,,,32.7,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +1,2SGDI,2,TYR,,56.2,37.2,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +2,2SGDI,3,ARG,,56.2,,42.1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +3,2SGDI,4,PRO,,61.2,,48.3,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +4,2SGDI,5,LEU,,53.8,,,24.0,24.4,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +5,2SGDI,6,CYS,,53.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +6,2SGDI,8,SER,,59.4,60.6,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +7,2SGDI,9,ASP,,51.7,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +8,2SGDI,10,ASN,,53.3,36.3,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +9,2SGDI,11,LYS,,54.2,,,,,40.7,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +10,2SGDI,12,THR,,61.1,67.6,,,,,,,,,,22.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +11,2SGDI,14,GLY,,45.8,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +12,2SGDI,15,ASN,,50.4,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +13,2SGDI,16,LYS,,58.7,,,,,40.9,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +14,2SGDI,20,CYS,,54.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +15,2SGDI,21,ASN,,54.3,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +16,2SGDI,22,ALA,,53.6,16.9,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +17,2SGDI,23,VAL,,65.3,,,,,,,,,,19.4,21.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +18,2SGDI,24,VAL,,64.5,,,,,,,,,,19.8,19.8,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +19,2SGDI,25,GLU,,56.1,,,,,,,,,31.8,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +20,2SGDI,26,SER,,57.6,63.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +21,2SGDI,27,ASN,,52.8,35.7,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +22,2SGDI,28,GLY,,44.2,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +23,2SGDI,29,THR,,61.7,68.4,,,,,,,,,,19.9,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +24,2SGDI,30,LEU,,53.6,,,21.7,24.7,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +25,2SGDI,31,THR,,57.7,70.2,,,,,,,,,,19.9,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +26,2SGDI,32,LEU,,58.6,,,22.9,24.6,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +27,2SGDI,33,SER,,58.7,61.9,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +28,2SGDI,34,HIS,,53.2,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +29,2SGDI,35,PHE,,58.9,38.2,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +30,2SGDI,36,GLY,,42.8,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +31,2SGDI,37,LYS,,54.7,,,,,40.3,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +32,2SGDI,38,CYS,,53.3,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, diff --git a/train_model/test_targets/2UV0H.csv b/train_model/test_targets/2UV0H.csv index 93c06cd..7e12a8c 100644 --- a/train_model/test_targets/2UV0H.csv +++ b/train_model/test_targets/2UV0H.csv @@ -1,164 +1,172 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2UV0H,ALA,2,8.54,,179.27,54.07,18.66,127.75 -2UV0H,LEU,3,8.18,,178.06,57.29,42.6,119.26 -2UV0H,VAL,4,7.11,,177.02,63.47,32.08,113.66 -2UV0H,ASP,5,7.76,,178.79,57.2,40.72,121.33 -2UV0H,GLY,6,7.83,,175.68,46.8,,106.96 -2UV0H,PHE,7,7.39,,177.83,58.67,37.34,119.19 -2UV0H,LEU,8,7.56,,178.9,57.75,41.05,118.99 -2UV0H,GLU,9,7.67,,179.62,59.41,29.36,117.88 -2UV0H,LEU,10,7.58,,179.35,58.49,41.43,118.0 -2UV0H,GLU,11,7.79,,177.8,58.95,30.32,117.27 -2UV0H,ARG,12,7.58,,176.36,56.52,30.54,116.65 -2UV0H,SER,13,7.37,,174.69,60.51,64.98,116.62 -2UV0H,SER,14,,,174.41,59.0,64.21, -2UV0H,GLY,15,7.52,,172.81,44.95,,108.55 -2UV0H,LYS,16,8.68,,178.22,60.7,33.07,120.65 -2UV0H,LEU,17,8.48,,180.02,58.85,40.65,121.2 -2UV0H,GLU,18,8.48,,178.16,60.05,29.76,122.29 -2UV0H,TRP,19,8.44,,177.39,62.9,30.04,121.13 -2UV0H,SER,20,8.35,,176.74,61.52,63.43,111.18 -2UV0H,ALA,21,7.62,,181.11,55.35,17.89,123.91 -2UV0H,ILE,22,7.92,,178.07,64.75,37.53,121.75 -2UV0H,LEU,23,7.87,,178.37,58.39,40.64,121.51 -2UV0H,GLN,24,7.87,,178.39,59.81,29.16,115.02 -2UV0H,LYS,25,7.79,,177.88,59.32,31.8,122.37 -2UV0H,ALA,27,7.85,,179.41,55.73,18.66,119.15 -2UV0H,SER,28,8.21,,179.52,61.62,62.82,114.78 -2UV0H,ASP,29,9.0,,178.79,57.47,39.87,125.11 -2UV0H,LEU,30,7.5,,176.93,56.37,43.37,118.42 -2UV0H,GLY,31,7.58,,174.8,44.96,,102.82 -2UV0H,PHE,32,8.01,,174.7,59.68,39.49,119.22 -2UV0H,SER,33,8.64,,175.06,59.68,63.67,116.08 -2UV0H,LYS,34,7.69,,174.85,53.98,36.38,118.37 -2UV0H,ILE,35,9.23,,172.17,58.21,41.23,117.88 -2UV0H,LEU,36,8.63,,173.46,55.17,43.58,125.64 -2UV0H,PHE,37,8.82,,173.09,56.65,41.82,129.18 -2UV0H,GLY,38,8.59,,171.74,44.23,,115.02 -2UV0H,LEU,39,9.24,,174.02,54.99,48.83,124.1 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+116,2UV0H,119,HIS,173.9,54.45,29.0,,,,,,,,,,,,,,,7.982,,,,,,,,,,,,,,,,,,,,,,,,,,121.104,,,, +117,2UV0H,120,GLY,175.06,44.42,,,,,,,,,,,,,,,,8.617,,,,,,,,,,,,,,,,,,,,,,,,,,108.343,,,, +118,2UV0H,121,ALA,177.66,53.34,17.81,,,,,,,,,,,,,,,8.987,,,,,,,,,,,,,,,,,,,,,,,,,,121.279,,,, +119,2UV0H,122,ARG,176.61,54.17,27.76,,,,,,,,,,,,,,,8.787,,,,,,,,,,,,,,,,,,,,,,,,,,116.559,,,, +120,2UV0H,123,GLY,173.57,45.25,,,,,,,,,,,,,,,,7.309,,,,,,,,,,,,,,,,,,,,,,,,,,107.251,,,, +121,2UV0H,124,GLU,175.97,58.5,28.73,,,,,,,,,,,,,,,10.128,,,,,,,,,,,,,,,,,,,,,,,,,,121.774,,,, +122,2UV0H,125,LEU,174.51,53.19,44.28,,,,,,,,,,,,,,,8.192,,,,,,,,,,,,,,,,,,,,,,,,,,127.446,,,, +123,2UV0H,126,GLY,170.35,46.44,,,,,,,,,,,,,,,,8.909,,,,,,,,,,,,,,,,,,,,,,,,,,113.447,,,, +124,2UV0H,127,ALA,174.12,50.77,22.7,,,,,,,,,,,,,,,8.519,,,,,,,,,,,,,,,,,,,,,,,,,,121.41,,,, +125,2UV0H,128,LEU,174.52,53.35,43.71,,,,,,,,,,,,,,,8.563,,,,,,,,,,,,,,,,,,,,,,,,,,122.748,,,, +126,2UV0H,129,SER,172.47,56.65,67.23,,,,,,,,,,,,,,,9.831,,,,,,,,,,,,,,,,,,,,,,,,,,126.197,,,, +127,2UV0H,130,LEU,173.71,53.68,45.07,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +128,2UV0H,131,SER,173.69,55.46,66.09,,,,,,,,,,,,,,,8.906,,,,,,,,,,,,,,,,,,,,,,,,,,114.152,,,, +129,2UV0H,132,VAL,173.68,58.96,35.72,,,,,,,,,,,,,,,8.186,,,,,,,,,,,,,,,,,,,,,,,,,,123.702,,,, +130,2UV0H,133,GLU,174.9,55.09,28.91,,,,,,,,,,,,,,,8.335,,,,,,,,,,,,,,,,,,,,,,,,,,127.014,,,, +131,2UV0H,134,ALA,175.98,50.76,22.3,,,,,,,,,,,,,,,7.963,,,,,,,,,,,,,,,,,,,,,,,,,,124.654,,,, +132,2UV0H,135,GLU,176.3,57.67,30.36,,,,,,,,,,,,,,,8.872,,,,,,,,,,,,,,,,,,,,,,,,,,117.672,,,, +133,2UV0H,136,ASN,173.77,51.69,39.61,,,,,,,,,,,,,,,7.045,,,,,,,,,,,,,,,,,,,,,,,,,,108.431,,,, +134,2UV0H,137,ARG,176.71,59.14,29.89,,,,,,,,,,,,,,,8.667,,,,,,,,,,,,,,,,,,,,,,,,,,120.55,,,, +135,2UV0H,138,ALA,181.14,55.18,17.04,,,,,,,,,,,,,,,8.139,,,,,,,,,,,,,,,,,,,,,,,,,,122.638,,,, +136,2UV0H,139,GLU,179.16,58.41,29.12,,,,,,,,,,,,,,,8.243,,,,,,,,,,,,,,,,,,,,,,,,,,118.877,,,, +137,2UV0H,140,ALA,178.8,55.18,17.24,,,,,,,,,,,,,,,7.521,,,,,,,,,,,,,,,,,,,,,,,,,,122.899,,,, +138,2UV0H,141,ASN,177.48,56.01,37.28,,,,,,,,,,,,,,,8.602,,,,,,,,,,,,,,,,,,,,,,,,,,117.91,,,, +139,2UV0H,142,ARG,179.35,59.33,29.63,,,,,,,,,,,,,,,7.925,,,,,,,,,,,,,,,,,,,,,,,,,,121.51,,,, +140,2UV0H,143,PHE,178.35,60.71,37.84,,,,,,,,,,,,,,,7.881,,,,,,,,,,,,,,,,,,,,,,,,,,119.814,,,, +141,2UV0H,144,MET,177.31,60.71,34.02,,,,,,,,,,,,,,,8.669,,,,,,,,,,,,,,,,,,,,,,,,,,119.435,,,, +142,2UV0H,145,GLU,178.34,59.88,29.12,,,,,,,,,,,,,,,8.345,,,,,,,,,,,,,,,,,,,,,,,,,,116.562,,,, +143,2UV0H,146,SER,175.23,61.17,62.97,,,,,,,,,,,,,,,7.351,,,,,,,,,,,,,,,,,,,,,,,,,,113.154,,,, +144,2UV0H,147,VAL,176.06,60.38,32.68,,,,,,,,,,,,,,,6.868,,,,,,,,,,,,,,,,,,,,,,,,,,112.73,,,, +145,2UV0H,148,LEU,174.1,59.44,39.81,,,,,,,,,,,,,,,7.467,,,,,,,,,,,,,,,,,,,,,,,,,,125.673,,,, +146,2UV0H,149,PRO,177.85,66.49,30.65,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +147,2UV0H,150,THR,176.48,66.51,68.12,,,,,,,,,,,,,,,7.05,,,,,,,,,,,,,,,,,,,,,,,,,,110.912,,,, +148,2UV0H,151,LEU,176.56,56.94,41.38,,,,,,,,,,,,,,,8.188,,,,,,,,,,,,,,,,,,,,,,,,,,121.614,,,, +149,2UV0H,152,TRP,176.96,61.62,27.36,,,,,,,,,,,,,,,8.65,,,,,,,,,,,,,,,,,,,,,,,,,,122.921,,,, +150,2UV0H,153,MET,177.72,57.57,33.39,,,,,,,,,,,,,,,6.533,,,,,,,,,,,,,,,,,,,,,,,,,,111.481,,,, +151,2UV0H,154,LEU,178.14,58.22,41.16,,,,,,,,,,,,,,,7.755,,,,,,,,,,,,,,,,,,,,,,,,,,119.239,,,, +152,2UV0H,155,LYS,176.69,59.42,29.11,,,,,,,,,,,,,,,8.427,,,,,,,,,,,,,,,,,,,,,,,,,,116.222,,,, +153,2UV0H,156,ASP,178.35,57.58,40.2,,,,,,,,,,,,,,,6.865,,,,,,,,,,,,,,,,,,,,,,,,,,119.69,,,, +154,2UV0H,157,TYR,180.71,63.93,38.07,,,,,,,,,,,,,,,7.884,,,,,,,,,,,,,,,,,,,,,,,,,,120.108,,,, +155,2UV0H,158,ALA,178.13,55.09,17.07,,,,,,,,,,,,,,,9.537,,,,,,,,,,,,,,,,,,,,,,,,,,124.212,,,, +156,2UV0H,159,LEU,176.69,58.6,41.56,,,,,,,,,,,,,,,8.219,,,,,,,,,,,,,,,,,,,,,,,,,,120.125,,,, +157,2UV0H,160,GLN,178.35,58.78,27.37,,,,,,,,,,,,,,,8.372,,,,,,,,,,,,,,,,,,,,,,,,,,117.336,,,, +158,2UV0H,161,SER,177.21,59.69,62.97,,,,,,,,,,,,,,,7.729,,,,,,,,,,,,,,,,,,,,,,,,,,109.83,,,, +159,2UV0H,162,GLY,174.8,46.44,,,,,,,,,,,,,,,,8.884,,,,,,,,,,,,,,,,,,,,,,,,,,115.459,,,, +160,2UV0H,163,ALA,179.38,54.91,17.06,,,,,,,,,,,,,,,8.441,,,,,,,,,,,,,,,,,,,,,,,,,,121.758,,,, +161,2UV0H,164,GLY,174.21,45.79,,,,,,,,,,,,,,,,6.981,,,,,,,,,,,,,,,,,,,,,,,,,,103.06,,,, +162,2UV0H,165,LEU,177.73,54.99,42.34,,,,,,,,,,,,,,,6.697,,,,,,,,,,,,,,,,,,,,,,,,,,118.378,,,, +163,2UV0H,166,ALA,177.36,54.17,17.43,,,,,,,,,,,,,,,7.2,,,,,,,,,,,,,,,,,,,,,,,,,,120.138,,,, +164,2UV0H,167,PHE,175.14,54.81,39.23,,,,,,,,,,,,,,,7.21,,,,,,,,,,,,,,,,,,,,,,,,,,113.528,,,, +165,2UV0H,168,GLU,174.93,56.2,29.77,,,,,,,,,,,,,,,7.759,,,,,,,,,,,,,,,,,,,,,,,,,,121.375,,,, +166,2UV0H,169,HIS,173.15,53.81,31.25,,,,,,,,,,,,,,,8.099,,,,,,,,,,,,,,,,,,,,,,,,,,120.167,,,, +167,2UV0H,170,PRO,176.76,62.79,31.43,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +168,2UV0H,171,VAL,176.0,62.09,32.42,,,,,,,,,,,,,,,8.225,,,,,,,,,,,,,,,,,,,,,,,,,,120.878,,,, +169,2UV0H,172,SER,173.18,58.11,63.5,,,,,,,,,,,,,,,8.268,,,,,,,,,,,,,,,,,,,,,,,,,,120.418,,,, +170,2UV0H,173,LYS,180.98,57.59,33.0,,,,,,,,,,,,,,,7.898,,,,,,,,,,,,,,,,,,,,,,,,,,128.963,,,, diff --git a/train_model/test_targets/2UYZA.csv b/train_model/test_targets/2UYZA.csv index 8b50de3..0534072 100644 --- a/train_model/test_targets/2UYZA.csv +++ b/train_model/test_targets/2UYZA.csv @@ -1,157 +1,158 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -2UYZA,GLY,3,8.59,,,46.5,,110.93 -2UYZA,ILE,4,8.02,4.14,,63.5,37.9,120.93 -2UYZA,ALA,5,8.1,4.22,,56.6,,124.93 -2UYZA,LEU,6,8.33,4.05,,58.1,41.4,115.43 -2UYZA,SER,7,8.06,4.32,,61.5,,115.63 -2UYZA,ARG,8,8.14,4.38,,57.8,,123.63 -2UYZA,LEU,9,9.09,4.23,,58.7,,121.93 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+73,2UYZA,82,LYS,,55.7,34.4,,,,,,,,,,,,,,,8.25,4.3,,1.69,,,,,,,,,,,,,,,,,,,,,,,119.5,,,, +74,2UYZA,83,CYS,,57.8,30.4,,,,,,,,,,,,,,,8.9,5.25,,,,,,,,,,,,,,,,,,,,,,,,,122.8,,,, +75,2UYZA,84,LYS,,54.5,37.1,,,,,,,,,,,,,,,8.82,4.84,,,,,,,,,,,,,,,,,,,,,,,,,122.4,,,, +76,2UYZA,85,PHE,,61.4,40.8,,,,,,,,,,,,,,,8.96,4.62,,3.55,,,,,,,,,,,,,,,,,,,,,,,125.9,,,, +77,2UYZA,86,GLU,,53.4,33.1,,,,,,,,,,,,,,,7.91,4.51,,2.03,,,,,,,,,,,,,,,,,2.2,,,,,,123.7,,,, +78,2UYZA,88,PRO,,65.0,33.0,,,,,,,,,,,,,,,,4.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +79,2UYZA,89,LEU,,53.5,46.1,,,,,,,,,,,,,,,5.56,4.58,,,,,,,,,,,,,,,,,,,,,,,,,117.5,,,, +80,2UYZA,90,PHE,,59.5,39.5,,,,,,,,,,,,,,,9.46,4.59,,3.09,,,,,,,,,,,,,,,,,,,,,,,124.2,,,, +81,2UYZA,91,HIS,,57.2,,,,,,,,,,,,,,,,6.89,4.56,,,,,,,,,,,,,,,,,,,,,,,,,124.3,,,, +82,2UYZA,92,PRO,,66.7,,,,,,,,,,,,,,,,,4.38,,1.92,2.01,,,,,,,,,,,,,,,,,,,,,,,,,, +83,2UYZA,93,ASN,,54.0,42.4,,,,,,,,,,,,,,,11.62,4.52,,2.54,,,,,,,,,,,,,,,,,,,,,,,115.7,,,, +84,2UYZA,94,VAL,,61.6,34.0,,,,,,,,,21.2,22.2,,,,,7.33,4.59,1.93,,,,,,,,,,,,,,,0.95,,,1.04,,,,,,120.2,,,, +85,2UYZA,95,TYR,,59.5,,,,,,,,,,,,,,,,9.11,4.58,,,,,,,,,,,,,,,,,,,,,,,,,125.0,,,, +86,2UYZA,96,PRO,,66.3,32.2,,,,,,,,,,,,,,,,4.35,,1.93,,,,,,,,,,,,,,,,,2.03,,,,,,,,,, +87,2UYZA,97,SER,,59.3,64.7,,,,,,,,,,,,,,,7.55,4.39,,4.01,4.11,,,,,,,,,,,,,,,,,,,,,,107.1,,,, +88,2UYZA,98,GLY,,45.9,,,,,,,,,,,,,,,,9.1,4.14,,,,,,,,,,,,,,,,,,,,,,,,,111.5,,,, +89,2UYZA,99,THR,,65.5,69.2,,,,,,,,,,23.5,,,,,7.85,4.4,4.12,,,,,,,,,,,,,,,,,,1.24,,,,,,119.7,,,, +90,2UYZA,100,VAL,,63.5,34.2,,,,,,,,,24.3,22.3,,,,,8.35,4.12,1.72,,,,,,,,,,,,,,,0.74,,,0.66,,,,,,126.2,,,, +91,2UYZA,101,CYS,,58.8,28.1,,,,,,,,,,,,,,,8.39,4.72,,2.53,2.9,,,,,,,,,,,,,,,,,,,,,,127.7,,,, +92,2UYZA,102,LEU,,54.8,46.6,,0.73,,,,,,,,,,,,,7.71,4.74,,,,,,,,,,,,,,,,,,,,,,,,,125.9,,,, +93,2UYZA,103,SER,,64.1,,,,,,,,,,,,,,,,9.25,4.3,,,,,,,,,,,,,,,,,,,,,,,,,124.2,,,, +94,2UYZA,104,ILE,,64.6,38.8,,18.6,,,,,,,,,,,,,7.32,4.01,,,,1.02,,,,,,,,,,,,,,,,,,,,,114.2,,,, +95,2UYZA,105,LEU,,53.6,41.8,,,,,,,,,,,,,,,7.78,4.68,,,,,,,,,,,,,,,,,,,,,,,,,114.4,,,, +96,2UYZA,106,GLU,,55.7,31.6,,,,,,,,,,,,,,,7.35,4.72,,2.1,2.14,,,,,,,,,,,,,,,,2.29,2.38,,,,,118.5,,,, +97,2UYZA,107,GLU,,60.2,30.7,,,,,,,,,,,,,,,9.54,4.07,,2.06,,,,,,,,,,,,,,,,,,,,,,,127.9,,,, +98,2UYZA,108,ASP,,54.6,40.6,,,,,,,,,,,,,,,8.89,4.71,,2.83,2.75,,,,,,,,,,,,,,,,,,,,,,114.6,,,, +99,2UYZA,109,LYS,,56.5,33.4,,,,,,,,,,,,,,,7.68,4.74,,2.09,,,,,,,,,,,,,,,,,,,,,,,119.9,,,, +100,2UYZA,110,ASP,,55.6,43.1,,,,,,,,,,,,,,,7.5,4.98,,2.94,,,,,,,,,,,,,,,,,,,,,,,117.9,,,, +101,2UYZA,111,TRP,,60.3,30.6,,,,,,,,,,,,,,,7.52,4.78,,3.19,2.71,,,,,,,,,,,,,,,,,,,,,,119.7,,,, +102,2UYZA,112,ARG,,52.8,32.8,,,,,,,,,,,,,,,5.89,4.35,,,,,3.33,,,,,,,,,,,,,,,,,,,,125.9,,,, +103,2UYZA,113,PRO,,64.8,32.3,,,,,,,,,,,,,,,,4.34,,2.02,,,,,,,,,,,,,,,,,,,,,,,,,,, +104,2UYZA,114,ALA,,53.5,19.6,,,,,,,,,,,,,,,6.94,4.04,1.29,,,,,,,,,,,,,,,,,,,,,,,,114.6,,,, +105,2UYZA,115,ILE,,64.0,36.7,,,,,,,,,,,,,,,7.27,3.77,1.47,,,,,,,,,,,,,,,,,,0.94,,,,,,121.1,,,, +106,2UYZA,116,THR,,60.6,73.2,,,,,,,,,,,,,,,7.7,5.06,,,,,,,,,,,,,,,,,,,,,,,,,116.6,,,, +107,2UYZA,117,ILE,,67.3,37.9,,13.0,,,,,,,,17.5,,,,,9.67,3.49,1.8,,,0.32,,,,,,,,,,,,,1.5,0.71,0.3,,,,,,121.3,,,, +108,2UYZA,118,LYS,,61.6,33.1,,,,,,,,,,,,,,,8.28,4.15,,,,,,,,,,,,,,,,,,,,,,,,,117.7,,,, +109,2UYZA,119,GLN,,59.6,29.6,,,,,,,,,,,,,,,7.69,3.96,,,,,,,,,,,,,,,,,,,,,,,,,116.8,,,, +110,2UYZA,120,ILE,,66.8,39.2,,,,,,,,,,,,,,,8.29,3.5,1.93,,,,,,,,,,,,,,,,,,,,,,,,120.6,,,, +111,2UYZA,121,LEU,,59.3,42.2,,20.0,,,,,,,,,,,,,8.41,4.04,,1.98,,0.36,,,,,,,,,,,,,,,,,,,,,117.5,,,, +112,2UYZA,122,LEU,,58.8,42.5,,26.3,,,,,,,,,,,,,8.56,4.26,,2.0,,0.76,,,,,,,,,,,,,,,,,,,,,119.7,,,, +113,2UYZA,123,GLY,,47.4,,,,,,,,,,,,,,,,8.24,3.96,,,,,,,,,,,,,,,,,,,,,,,,,108.9,,,, +114,2UYZA,124,ILE,,65.8,38.1,,15.3,,,,,,,,20.0,,,,,8.66,3.6,1.79,,,0.55,,,,,,,,,,,,,,,0.71,,,,,,123.3,,,, +115,2UYZA,125,GLN,,60.9,29.1,,,,,,,,,,,,,,,8.5,4.27,,,,,,,,,,,,,,,,,,,,,,,,,119.5,,,, +116,2UYZA,126,GLU,,59.3,30.0,,,,,,,,,,,,,,,8.25,4.08,,2.19,,,,,,,,,,,,,,,,,,,,,,,118.9,,,, +117,2UYZA,127,LEU,,56.5,43.6,,23.7,,,,,,,,,,,,,7.52,4.02,,,,0.9,,,,,,,,,,,,,,,,,,,,,120.5,,,, +118,2UYZA,128,LEU,,57.6,39.3,,,,,,,,,,,,,,,7.44,4.17,,,,,,,,,,,,,,,,,,,,,,,,,114.3,,,, +119,2UYZA,129,ASN,,55.0,41.6,,,,,,,,,,,,,,,7.2,5.02,,3.01,2.48,,,,,,,,,,,,,,,,,,,,,,111.5,,,, +120,2UYZA,130,GLU,,53.8,30.9,,,,,,,,,,,,,,,7.73,4.85,,2.29,1.88,,,,,,,,,,,,,,,,,,,,,,119.9,,,, +121,2UYZA,131,PRO,,63.2,32.8,,,,,,,,,,,,,,,,4.47,,1.98,2.11,,,,,,,,,,,,,,,,,,,,,,,,,, +122,2UYZA,132,ASN,,52.1,39.5,,,,,,,,,,,,,,,9.49,4.97,,3.02,2.79,,,,,,,,,,,,,,,,,,,,,,119.5,,,, +123,2UYZA,133,ILE,,62.9,38.5,,,,,,,,,,,,,,,8.58,3.94,2.17,,,,,,,,,,,,,,,,,,,,,,,,121.1,,,, +124,2UYZA,134,GLN,,57.3,29.2,,,,,,,,,,,,,,,8.14,4.26,,2.37,2.01,,,,,,,,,,,,,,,,,,,,,,117.9,,,, +125,2UYZA,135,ASP,,52.2,42.6,,,,,,,,,,,,,,,6.94,5.0,,2.69,2.3,,,,,,,,,,,,,,,,,,,,,,117.1,,,, +126,2UYZA,136,PRO,,63.5,31.3,,,,,,,,,,,,,,,,3.88,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +127,2UYZA,137,ALA,,53.0,19.8,,,,,,,,,,,,,,,8.7,4.05,0.39,,,,,,,,,,,,,,,,,,,,,,,,125.5,,,, +128,2UYZA,138,GLN,,55.2,31.4,,,,,,,,,,,,,,,7.05,4.68,,,,,,,,,,,,,,,,,,,,,,,,,116.6,,,, +129,2UYZA,139,ALA,,56.5,19.5,,,,,,,,,,,,,,,8.72,4.7,1.53,,,,,,,,,,,,,,,,,,,,,,,,127.7,,,, +130,2UYZA,140,GLU,,61.2,30.0,,,,,,,,,,,,,,,9.23,4.24,,,,,,,,,,,,,,,,,,,,,,,,,120.2,,,, +131,2UYZA,141,ALA,,55.7,17.6,,,,,,,,,,,,,,,7.74,3.88,0.27,,,,,,,,,,,,,,,,,,,,,,,,117.0,,,, +132,2UYZA,142,TYR,,62.5,,,,,,,,,,,,,,,,7.81,3.9,,,,,,,,,,,,,,,,,,,,,,,,,115.7,,,, +133,2UYZA,143,THR,,67.9,69.7,,,,,,,,,,21.7,,,,,8.54,3.71,4.34,,,,,,,,,,,,,,,,,,1.25,,,,,,116.2,,,, +134,2UYZA,144,ILE,,65.7,38.8,,,,,,,,,,,,,,,8.14,3.85,2.16,,,,,,,,,,,,,,,,,,,,,,,,120.2,,,, +135,2UYZA,145,TYR,,63.9,38.9,,,,,,,,,,,,,,,8.27,3.89,,3.02,3.48,,,,,,,,,,,,,,,,,,,,,,119.6,,,, +136,2UYZA,146,CYS,,63.3,28.8,,,,,,,,,,,,,,,7.61,3.91,,2.72,,,,,,,,,,,,,,,,,,,,,,,111.7,,,, +137,2UYZA,147,GLN,,57.8,31.1,,,,,,,,,,,,,,,8.28,4.36,,,,,,,,,,,,,,,,,,,,,,,,,115.7,,,, +138,2UYZA,148,ASN,,52.6,38.4,,,,,,,,,,,,,,,9.03,4.83,,3.18,,,,,,,,,,,,,,,,,,,,,,,119.3,,,, +139,2UYZA,149,ARG,,58.3,29.4,,,,,,,,,,,,,,,8.77,3.99,,1.86,1.65,,,,,,,,,,,,,,,,1.51,,,,,,125.0,,,, +140,2UYZA,150,VAL,,67.0,32.4,,,,,,,,,,,,,,,8.0,3.88,2.16,,,,,,,,,,,,,,,1.09,,,0.99,,,,,,117.9,,,, +141,2UYZA,151,GLU,,58.7,29.6,,,,,,,,,,,,,,,7.28,4.13,,2.14,,,,,,,,,,,,,,,,,2.45,,,,,,121.9,,,, +142,2UYZA,152,TYR,,64.1,42.5,,,,,,,,,,,,,,,8.53,4.24,,,,,,,,,,,,,,,,,,,,,,,,,119.7,,,, +143,2UYZA,153,GLU,,61.0,29.5,,,,,,,,,,,,,,,8.61,3.73,,2.32,2.07,,,,,,,,,,,,,,,,,,,,,,117.3,,,, +144,2UYZA,154,LYS,,61.0,33.2,,,,,,,,,,,,,,,7.83,3.9,,1.92,,,,,,,,,2.88,,,,,,,,,,,,,,119.7,,,, +145,2UYZA,155,ARG,,59.2,29.9,,,,,,,,,,,,,,,8.02,3.85,,,,,,,,,,,,,,,,,,,,,,,,,119.7,,,, +146,2UYZA,156,VAL,,67.5,31.5,,,,,,,,,,,,,,,8.29,3.07,1.52,,,,,,,,,,,,,,,0.46,,,,,,,,,121.0,,,, +147,2UYZA,157,ARG,,60.6,30.7,,,,,,,,,,,,,,,8.58,4.14,,1.8,,,,,,,,,,,,,,,,,,,,,,,121.1,,,, +148,2UYZA,158,ALA,,55.9,18.5,,,,,,,,,,,,,,,7.73,4.15,1.41,,,,,,,,,,,,,,,,,,,,,,,,120.8,,,, +149,2UYZA,159,GLN,,59.5,31.2,,,,,,,,,,,,,,,7.77,4.14,,2.08,,,,,,,,,,,,,,,,,2.4,,,,,,119.9,,,, +150,2UYZA,160,ALA,,56.4,19.0,,,,,,,,,,,,,,,8.37,4.24,1.57,,,,,,,,,,,,,,,,,,,,,,,,122.8,,,, +151,2UYZA,161,LYS,,58.8,32.9,,,,,,,,,,,,,,,7.43,4.05,,1.92,,,,,,,,,,,,,,,,,,,,,,,114.6,,,, +152,2UYZA,162,LYS,,59.0,32.9,,,,,,,,,,,,,,,7.61,3.93,,1.62,,,,,,,,,,,,,,,,,,,,,,,119.7,,,, +153,2UYZA,163,PHE,,57.3,38.1,,,,,,,,,,,,,,,7.4,4.89,,3.58,,,,,,,,,,,,,,,,,,,,,,,115.9,,,, +154,2UYZA,164,ALA,,51.5,18.7,,,,,,,,,,,,,,,7.17,5.01,1.53,,,,,,,,,,,,,,,,,,,,,,,,126.4,,,, +155,2UYZA,165,PRO,,63.7,32.5,,,,,,,,,,,,,,,,4.37,,2.29,2.01,,,,,,,,,,,,,,,,,,,,,,,,,, +156,2UYZA,166,SER,,60.4,65.7,,,,,,,,,,,,,,,7.97,4.26,,3.88,,,,,,,,,,,,,,,,,,,,,,,121.1,,,, diff --git a/train_model/test_targets/3ERAB.csv b/train_model/test_targets/3ERAB.csv index 3d351e6..2f1084c 100644 --- a/train_model/test_targets/3ERAB.csv +++ b/train_model/test_targets/3ERAB.csv @@ -1,63 +1,63 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -3ERAB,ARG,1,8.74,4.68,,,,124.23 -3ERAB,ILE,2,9.19,4.74,,,,126.22 -3ERAB,CYS,3,8.29,5.01,,,,121.24 -3ERAB,PHE,4,9.11,5.41,,,, -3ERAB,ASN,5,9.03,4.82,,,,116.77 -3ERAB,HIS,6,9.34,4.6,,,,122.49 -3ERAB,GLN,7,,,,,, -3ERAB,THR,8,,,,,, -3ERAB,SER,9,,,,,, -3ERAB,GLN,10,8.12,4.38,,,,121.24 -3ERAB,PRO,11,,4.47,,,, -3ERAB,GLN,12,7.82,2.28,,,,118.01 -3ERAB,THR,13,7.53,4.76,,,,113.04 -3ERAB,THR,14,8.35,5.25,,,,109.31 -3ERAB,LYS,15,8.91,4.6,,,,118.51 -3ERAB,THR,16,8.37,4.48,,,,119.25 -3ERAB,CYS,17,8.44,4.72,,,,124.23 -3ERAB,SER,18,8.98,4.6,,,,116.77 -3ERAB,PRO,19,,4.4,,,, -3ERAB,GLY,20,8.7,,,,,111.05 -3ERAB,GLU,21,7.74,4.48,,,,120.77 -3ERAB,SER,22,8.59,4.57,,,,119.5 -3ERAB,SER,23,9.05,5.56,,,,120.0 -3ERAB,CYS,24,9.32,5.79,,,,118.01 -3ERAB,TYR,25,8.8,6.21,,,,113.29 -3ERAB,ASN,26,,,,,, -3ERAB,LYS,27,,,,,, -3ERAB,GLN,28,9.32,5.84,,,,124.72 -3ERAB,TRP,29,8.93,5.12,,,,125.97 -3ERAB,SER,30,8.47,5.26,,,,113.04 -3ERAB,ASP,31,8.64,4.81,,,,123.73 -3ERAB,PHE,32,8.23,4.46,,,,117.51 -3ERAB,ARG,33,8.33,4.07,,,,119.25 -3ERAB,GLY,34,7.94,,,,,108.06 -3ERAB,THR,35,8.4,4.54,,,,117.02 -3ERAB,ILE,36,8.82,3.85,,,,130.19 -3ERAB,ILE,37,7.34,4.98,,,,121.74 -3ERAB,GLU,38,9.38,4.76,,,,127.71 -3ERAB,ARG,39,8.43,4.85,,,,126.22 -3ERAB,GLY,40,6.13,,,,,103.09 -3ERAB,CYS,41,8.55,5.43,,,,118.51 -3ERAB,GLY,42,9.15,,,,,110.3 -3ERAB,CYS,43,8.13,5.22,,,,113.29 -3ERAB,PRO,44,,4.57,,,, -3ERAB,THR,45,7.8,4.23,,,,111.05 -3ERAB,VAL,46,8.33,4.44,,,,118.51 -3ERAB,LYS,47,7.84,4.52,,,,122.49 -3ERAB,PRO,48,,4.45,,,, -3ERAB,GLY,49,8.68,,,,,110.8 -3ERAB,ILE,50,7.64,4.41,,,,120.75 -3ERAB,LYS,51,8.81,4.59,,,,127.46 -3ERAB,LEU,52,8.95,5.43,,,,130.49 -3ERAB,SER,53,9.2,4.92,,,,121.49 -3ERAB,CYS,54,9.14,5.82,,,, -3ERAB,CYS,55,9.32,5.12,,,,118.51 -3ERAB,GLU,56,8.71,5.26,,,,120.99 -3ERAB,SER,57,7.47,4.57,,,,113.53 -3ERAB,GLU,58,8.2,4.74,,,,118.76 -3ERAB,VAL,59,8.95,3.23,,,,112.29 -3ERAB,CYS,60,6.82,4.63,,,,109.8 -3ERAB,ASN,61,9.66,4.83,,,,121.49 -3ERAB,ASN,62,8.18,3.97,,,,121.74 +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,3ERAB,1,ARG,,,,,,,,,,,,,,,,,,8.74,4.68,,1.74,1.63,,3.72,,,3.19,6.52,,,,,,,,,,1.52,1.22,,,,,124.2,,,, +1,3ERAB,2,ILE,,,,,,,,,,,,,,,,,,9.19,4.74,1.52,,,0.9,,,,,,,,,,,,,1.91,1.27,0.64,,,,,,126.19,,,, +2,3ERAB,3,CYS,,,,,,,,,,,,,,,,,,8.29,5.01,,3.06,2.3,,,,,,,,,,,,,,,,,,,,,,121.21,,,, +3,3ERAB,4,PHE,,,,,,,,,,,,,,,,,,9.11,5.41,,4.05,2.67,7.33,,,,,,,7.33,,,,,,,,,,,,,,,,,, +4,3ERAB,5,ASN,,,,,,,,,,,,,,,,,,9.03,4.82,,3.11,2.04,,,7.62,6.89,,,,,,,,,,,,,,,,,,116.74,,,, +5,3ERAB,6,HIS,,,,,,,,,,,,,,,,,,9.34,4.6,,3.6,2.77,6.82,,,,,,,,,,,,,,,,,,,,,122.46,,,, +6,3ERAB,7,GLN,,,,,,,,,,,,,,,,,,8.52,4.72,,2.08,1.97,,,,,,,,,,7.53,6.89,,,,,2.53,2.43,,,,,120.22,,,, +7,3ERAB,8,SER,,,,,,,,,,,,,,,,,,9.45,3.82,,4.07,3.98,,,,,,,,,,,,,,,,,,,,,,115.99,,,, +8,3ERAB,9,SER,,,,,,,,,,,,,,,,,,8.07,4.87,,4.02,3.97,,,,,,,,,,,,,,,,,,,,,,117.73,,,, +9,3ERAB,10,GLN,,,,,,,,,,,,,,,,,,8.12,4.38,,2.4,2.27,,,,,,,,,,7.35,6.89,,,,,2.64,2.51,,,,,121.21,,,, +10,3ERAB,11,PRO,,,,,,,,,,,,,,,,,,,4.47,,2.46,1.8,,3.83,,,3.69,,,,,,,,,,,2.17,2.03,,,,,,,,, +11,3ERAB,12,GLN,,,,,,,,,,,,,,,,,,7.82,2.28,,2.06,1.74,,,,,,,,,,6.94,6.72,,,,,1.66,1.48,,,,,117.98,,,, +12,3ERAB,13,THR,,,,,,,,,,,,,,,,,,7.53,4.76,4.42,,,,,,,,,,,,,,,,,,1.28,,,,,,113.01,,,, +13,3ERAB,14,THR,,,,,,,,,,,,,,,,,,8.35,5.25,3.87,,,,,,,,,,,,,,,,,,0.84,,,,,,109.28,,,, +14,3ERAB,15,LYS,,,,,,,,,,,,,,,,,,8.91,4.6,,1.73,1.52,,1.27,,,1.27,,,3.05,3.05,,,,,,,1.24,1.24,,,,,118.48,,,, +15,3ERAB,16,THR,,,,,,,,,,,,,,,,,,8.37,4.48,4.08,,,,,,,,,,,,,,,,,,1.3,,,,,,119.22,,,, +16,3ERAB,17,CYS,,,,,,,,,,,,,,,,,,8.44,4.72,,3.98,2.7,,,,,,,,,,,,,,,,,,,,,,124.2,,,, +17,3ERAB,18,SER,,,,,,,,,,,,,,,,,,8.98,4.6,,3.95,3.86,,,,,,,,,,,,,,,,,,,,,,116.74,,,, +18,3ERAB,19,PRO,,,,,,,,,,,,,,,,,,,4.4,,2.4,1.91,,3.86,,,3.73,,,,,,,,,,,2.17,2.06,,,,,,,,, +19,3ERAB,20,GLY,,,,,,,,,,,,,,,,,,8.7,3.9450000000000003,,,,,,,,,,,,,,,,,,,,,,,,,111.02,,,, +20,3ERAB,21,GLU,,,,,,,,,,,,,,,,,,7.74,4.48,,2.09,2.09,,,,,,,,,,,,,,,,2.27,2.27,,,,,120.74,,,, +21,3ERAB,22,SER,,,,,,,,,,,,,,,,,,8.59,4.57,,3.95,3.72,,,,,,,,,,,,,,,,,,,,,,119.47,,,, +22,3ERAB,23,SER,,,,,,,,,,,,,,,,,,9.05,5.56,,3.82,3.63,,,,,,,,,,,,,,,,,,,,,,119.97,,,, +23,3ERAB,24,CYS,,,,,,,,,,,,,,,,,,9.32,5.79,,3.43,2.88,,,,,,,,,,,,,,,,,,,,,,117.98,,,, +24,3ERAB,25,TYR,,,,,,,,,,,,,,,,,,8.8,6.21,,3.84,3.02,6.82,,,,,,,6.82,,,,,,,,,,,,,,113.26,,,, +25,3ERAB,26,HIS,,,,,,,,,,,,,,,,,,9.19,5.07,,3.36,2.91,7.2,,,,,,,,,,,,,,,,,,,,,124.2,,,, +26,3ERAB,27,LYS,,,,,,,,,,,,,,,,,,9.88,5.52,,2.18,1.92,,1.59,,,1.59,,,2.49,2.49,,,,,,,1.42,1.42,,,,,129.42,,,, +27,3ERAB,28,GLN,,,,,,,,,,,,,,,,,,9.32,5.84,,2.1,2.04,,,,,,,,,,7.39,6.9,,,,,2.28,2.28,,,,,124.69,,,, +28,3ERAB,29,TRP,,,,,,,,,,,,,,,,,,8.93,5.12,,3.58,3.43,7.0,,,,,,10.22,,7.27,,,,,,,,,,,6.82,,125.94,,,, +29,3ERAB,30,SER,,,,,,,,,,,,,,,,,,8.47,5.26,,3.82,3.66,,,,,,,,,,,,,,,,,,,,,,113.01,,,, +30,3ERAB,31,ASP,,,,,,,,,,,,,,,,,,8.64,4.81,,3.21,2.9,,,,,,,,,,,,,,,,,,,,,,123.7,,,, +31,3ERAB,32,PHE,,,,,,,,,,,,,,,,,,8.23,4.46,,3.29,3.21,7.35,7.52,,,,,7.52,7.35,,,,,,,,,,,,,,117.48,,,, +32,3ERAB,33,ARG,,,,,,,,,,,,,,,,,,8.33,4.07,,1.68,1.68,,3.1,,,2.96,7.27,,,,,,,,,,1.31,0.84,,,,,119.22,,,, +33,3ERAB,34,GLY,,,,,,,,,,,,,,,,,,7.94,4.0649999999999995,,,,,,,,,,,,,,,,,,,,,,,,,108.03,,,, +34,3ERAB,35,THR,,,,,,,,,,,,,,,,,,8.4,4.54,3.98,,,,,,,,,,,,,,,,,,1.16,,,,,,116.99,,,, +35,3ERAB,36,ILE,,,,,,,,,,,,,,,,,,8.82,3.85,0.04,,,0.34,,,,,,,,,,,,,0.89,0.58,0.16,,,,,,130.16,,,, +36,3ERAB,37,ILE,,,,,,,,,,,,,,,,,,7.34,4.98,1.17,,,0.71,,,,,,,,,,,,,1.45,0.72,0.14,,,,,,121.71,,,, +37,3ERAB,38,GLU,,,,,,,,,,,,,,,,,,9.38,4.76,,2.23,2.23,,,,,,,,,,,,,,,,2.55,2.55,,,,,127.68,,,, +38,3ERAB,39,ARG,,,,,,,,,,,,,,,,,,8.43,4.85,,1.59,1.2,,3.1,,,2.39,6.99,,,,,,,,,,1.03,1.03,,,,,126.19,,,, +39,3ERAB,40,GLY,,,,,,,,,,,,,,,,,,6.13,3.45,,,,,,,,,,,,,,,,,,,,,,,,,103.06,,,, +40,3ERAB,41,CYS,,,,,,,,,,,,,,,,,,8.55,5.43,,3.19,3.04,,,,,,,,,,,,,,,,,,,,,,118.48,,,, +41,3ERAB,42,GLY,,,,,,,,,,,,,,,,,,9.15,3.9450000000000003,,,,,,,,,,,,,,,,,,,,,,,,,110.27,,,, +42,3ERAB,43,CYS,,,,,,,,,,,,,,,,,,8.13,5.22,,2.96,2.83,,,,,,,,,,,,,,,,,,,,,,113.26,,,, +43,3ERAB,44,PRO,,,,,,,,,,,,,,,,,,,4.57,,2.02,1.76,,3.07,,,2.99,,,,,,,,,,,1.26,0.93,,,,,,,,, +44,3ERAB,45,THR,,,,,,,,,,,,,,,,,,7.8,4.23,3.99,,,,,,,,,,,,,,,,,,1.19,,,,,,111.02,,,, +45,3ERAB,46,VAL,,,,,,,,,,,,,,,,,,8.33,4.44,2.08,,,,,,,,,,,,,,,0.86,,,0.78,,,,,,118.48,,,, +46,3ERAB,47,LYS,,,,,,,,,,,,,,,,,,7.84,4.52,,1.8,1.62,,1.63,,,1.63,,,2.9,2.9,,,,,,,1.51,1.43,,,,,122.46,,,, +47,3ERAB,48,PRO,,,,,,,,,,,,,,,,,,,4.45,,2.49,1.78,,3.84,,,3.67,,,,,,,,,,,2.03,,,,,,,,,, +48,3ERAB,49,GLY,,,,,,,,,,,,,,,,,,8.68,4.01,,,,,,,,,,,,,,,,,,,,,,,,,110.77,,,, +49,3ERAB,50,ILE,,,,,,,,,,,,,,,,,,7.64,4.41,1.96,,,0.45,,,,,,,,,,,,,1.22,0.98,0.81,,,,,,120.72,,,, +50,3ERAB,51,LYS,,,,,,,,,,,,,,,,,,8.81,4.59,,1.96,1.96,,1.68,,,1.68,,,2.95,2.95,,,,,,,1.52,1.4,,,,,127.43,,,, +51,3ERAB,52,LEU,,,,,,,,,,,,,,,,,,8.95,5.43,,1.93,1.27,0.89,0.89,,,,,,,,,,1.52,,,,,,,,,,130.46,,,, +52,3ERAB,53,SER,,,,,,,,,,,,,,,,,,9.2,4.92,,3.81,3.81,,,,,,,,,,,,,,,,,,,,,,121.46,,,, +53,3ERAB,54,CYS,,,,,,,,,,,,,,,,,,9.14,5.82,,3.54,3.2,,,,,,,,,,,,,,,,,,,,,,,,,, +54,3ERAB,55,CYS,,,,,,,,,,,,,,,,,,9.32,5.12,,3.43,3.32,,,,,,,,,,,,,,,,,,,,,,118.48,,,, +55,3ERAB,56,GLU,,,,,,,,,,,,,,,,,,8.71,5.26,,1.89,1.89,,,,,,,,,,,,,,,,2.27,2.21,,,,,120.96,,,, +56,3ERAB,57,SER,,,,,,,,,,,,,,,,,,7.47,4.57,,3.94,3.89,,,,,,,,,,,,,,,,,,,,,,113.5,,,, +57,3ERAB,58,GLU,,,,,,,,,,,,,,,,,,8.2,4.74,,2.0,2.0,,,,,,,,,,,,,,,,2.36,2.36,,,,,118.73,,,, +58,3ERAB,59,VAL,,,,,,,,,,,,,,,,,,8.95,3.23,1.73,,,,,,,,,,,,,,,0.61,,,0.14,,,,,,112.26,,,, +59,3ERAB,60,CYS,,,,,,,,,,,,,,,,,,6.82,4.63,,3.45,3.31,,,,,,,,,,,,,,,,,,,,,,109.77,,,, +60,3ERAB,61,ASN,,,,,,,,,,,,,,,,,,9.66,4.83,,2.88,2.32,,,8.12,8.05,,,,,,,,,,,,,,,,,,121.46,,,, +61,3ERAB,62,ASN,,,,,,,,,,,,,,,,,,8.18,3.97,,2.63,2.63,,,7.4,6.7,,,,,,,,,,,,,,,,,,121.71,,,, diff --git a/train_model/test_targets/3WRP_.csv b/train_model/test_targets/3WRP_.csv index ef07450..4be82d2 100644 --- a/train_model/test_targets/3WRP_.csv +++ b/train_model/test_targets/3WRP_.csv @@ -1,102 +1,90 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -3WRP,SER,8,7.91,,,58.48,64.01,116.65 -3WRP,ALA,9,8.32,,,53.88,18.99,125.95 -3WRP,ALA,10,8.09,,,54.16,19.17,121.45 -3WRP,MET,11,7.99,,,56.8,32.66,118.05 -3WRP,ALA,12,8.11,,,54.57,18.85,122.85 -3WRP,GLU,13,8.2,,,58.46,29.63,119.05 -3WRP,GLN,14,8.15,,,58.31,28.31, -3WRP,ARG,15,8.29,,,58.26,30.46,117.95 -3WRP,HIS,16,,,,,29.94, -3WRP,GLN,17,8.36,,,59.19,28.26,117.95 -3WRP,GLU,18,8.44,,,,27.72,119.85 -3WRP,TRP,19,8.11,,,,, -3WRP,LEU,20,8.01,,,,29.68,116.95 -3WRP,ARG,21,,,,,, -3WRP,PHE,22,7.87,,,62.0,37.62,120.25 -3WRP,VAL,23,7.85,,,,,119.05 -3WRP,ASP,24,8.09,,,57.77,41.6,121.05 -3WRP,LEU,25,8.18,,,54.23,42.94,123.75 -3WRP,LEU,26,8.26,,,57.46,40.45,119.05 -3WRP,LYS,27,7.53,,,60.0,32.34,120.25 -3WRP,ASN,28,7.75,,,56.06,39.11,116.35 -3WRP,ALA,29,8.94,,,55.37,17.65,125.85 -3WRP,TYR,30,8.46,,,61.07,38.2,118.85 -3WRP,GLN,31,7.45,,,58.14,28.67,116.95 -3WRP,ASN,32,7.35,,,53.3,40.3,115.15 -3WRP,ASP,33,7.94,,,56.36,39.5,117.05 -3WRP,LEU,34,8.32,,,53.69,43.68,117.35 -3WRP,HIS,35,9.03,,,,, -3WRP,LEU,36,7.39,,,59.46,37.96,119.05 -3WRP,PRO,37,,,,,, -3WRP,LEU,38,7.94,,,58.09,42.11,119.25 -3WRP,LEU,39,8.9,,,58.52,41.99,120.15 -3WRP,ASN,40,8.2,,,54.74,38.18,116.45 -3WRP,LEU,41,7.53,,,57.41,42.99,118.95 -3WRP,MET,42,8.1,,,,, -3WRP,LEU,43,7.83,,,,, -3WRP,THR,44,,,,,, -3WRP,PRO,45,,,,,, -3WRP,ASP,46,8.07,,,57.02,40.4,114.35 -3WRP,GLU,47,7.57,,,,,122.35 -3WRP,ARG,48,7.87,,,60.34,30.63,117.75 -3WRP,GLU,49,7.85,,,,,117.15 -3WRP,ALA,50,7.95,,,55.5,,121.75 -3WRP,LEU,51,8.09,,,,, -3WRP,GLY,52,8.24,,,47.41,,104.45 -3WRP,THR,53,,,,,, -3WRP,ARG,54,8.56,,,60.34,30.53,120.75 -3WRP,VAL,55,7.86,,,,, -3WRP,ARG,56,7.26,,,,,119.25 -3WRP,ILE,57,7.89,,,,, -3WRP,VAL,58,8.08,,,,,118.75 -3WRP,GLU,59,8.46,,,,,119.15 -3WRP,GLU,60,8.25,,,58.48,29.04,115.85 -3WRP,LEU,61,8.79,,,57.55,42.01,122.55 -3WRP,LEU,62,8.3,,,57.6,,119.35 -3WRP,ARG,63,8.25,,,59.09,30.65, -3WRP,GLY,64,7.77,,,46.65,,104.15 -3WRP,GLU,65,,,,57.45,30.92, -3WRP,MET,66,8.43,,,,,118.95 -3WRP,SER,67,8.48,,,57.9,,117.05 -3WRP,GLN,68,8.58,,,,,120.35 -3WRP,ARG,69,8.11,,,58.53,,118.55 -3WRP,GLU,70,7.86,,,57.7,30.19, -3WRP,LEU,71,8.21,,,56.85,42.48,121.05 -3WRP,LYS,72,7.53,,,60.0,32.34,120.25 -3WRP,ASN,73,8.02,,,,, -3WRP,GLU,74,,,,,, -3WRP,LEU,75,,,,,, -3WRP,GLY,76,7.96,,,46.22,,107.95 -3WRP,ALA,77,7.51,,,,, -3WRP,GLY,78,8.34,,,,, -3WRP,ILE,79,7.89,,,,, -3WRP,ALA,80,,,,,, -3WRP,THR,81,,,,,, -3WRP,ILE,82,7.89,,,,, -3WRP,THR,83,,,,,, -3WRP,ARG,84,,,,,, -3WRP,GLY,85,8.2,,,,,108.15 -3WRP,SER,86,8.35,,,,, -3WRP,ASN,87,8.47,,,,,119.05 -3WRP,SER,88,,,,,, -3WRP,LEU,89,8.28,,,57.65,41.97,123.05 -3WRP,LYS,90,7.84,,,58.83,32.49,118.05 -3WRP,ALA,91,7.34,,,,, -3WRP,ALA,92,7.4,,,50.42,17.78,122.65 -3WRP,PRO,93,,,,,, -3WRP,VAL,94,8.8,,,66.45,31.69,124.75 -3WRP,GLU,95,9.67,,,60.02,28.5,118.75 -3WRP,LEU,96,7.28,,,57.41,42.21,117.15 -3WRP,ARG,97,7.99,,,59.78,32.51,119.55 -3WRP,GLN,98,8.7,,,59.1,28.57,115.85 -3WRP,TRP,99,7.51,,,,, -3WRP,LEU,100,8.83,,,57.63,42.75,117.15 -3WRP,GLU,101,,,,,, -3WRP,GLU,102,7.44,,,59.36,28.53,117.75 -3WRP,VAL,103,7.93,,,64.44,32.29,112.95 -3WRP,LEU,104,8.32,,,56.11,42.87,117.15 -3WRP,LEU,105,7.11,,,55.33,41.45,115.15 -3WRP,LYS,106,7.22,,,56.38,32.78,119.05 -3WRP,SER,107,8.1,,,,, -3WRP,ASP,108,7.94,,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,3WRP_,3,GLN,,56.41,30.28,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +1,3WRP_,4,GLN,,55.89,30.11,,,,,,,,,,,,,,,8.46,,,,,,,,,,,,,,,,,,,,,,,,,,122.08,,,, +2,3WRP_,5,SER,,56.17,63.75,,,,,,,,,,,,,,,8.36,,,,,,,,,,,,,,,,,,,,,,,,,,118.28,,,, +3,3WRP_,7,TYR,,57.88,38.82,,,,,,,,,,,,,,,7.93,,,,,,,,,,,,,,,,,,,,,,,,,,119.08,,,, +4,3WRP_,8,SER,,58.54,64.07,,,,,,,,,,,,,,,7.91,,,,,,,,,,,,,,,,,,,,,,,,,,116.98,,,, +5,3WRP_,9,ALA,,53.94,19.05,,,,,,,,,,,,,,,8.32,,,,,,,,,,,,,,,,,,,,,,,,,,126.28,,,, +6,3WRP_,10,ALA,,54.22,19.23,,,,,,,,,,,,,,,8.09,,,,,,,,,,,,,,,,,,,,,,,,,,121.78,,,, +7,3WRP_,11,MET,,56.86,32.72,,,,,,,,,,,,,,,7.99,,,,,,,,,,,,,,,,,,,,,,,,,,118.38,,,, +8,3WRP_,12,ALA,,54.63,18.91,,,,,,,,,,,,,,,8.11,,,,,,,,,,,,,,,,,,,,,,,,,,123.18,,,, +9,3WRP_,13,GLU,,58.52,29.69,,,,,,,,,,,,,,,8.2,,,,,,,,,,,,,,,,,,,,,,,,,,119.38,,,, +10,3WRP_,14,GLN,,58.37,28.37,,,,,,,,,,,,,,,8.15,,,,,,,,,,,,,,,,,,,,,,,,,,120.58,,,, +11,3WRP_,15,ARG,,58.32,30.52,,,,,,,,,,,,,,,8.29,,,,,,,,,,,,,,,,,,,,,,,,,,118.28,,,, +12,3WRP_,16,HIS,,56.39,30.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +13,3WRP_,17,GLN,,59.25,28.32,,,,,,,,,,,,,,,8.36,,,,,,,,,,,,,,,,,,,,,,,,,,118.28,,,, +14,3WRP_,18,GLU,,,27.78,,,,,,,,,,,,,,,8.44,,,,,,,,,,,,,,,,,,,,,,,,,,120.18,,,, +15,3WRP_,19,TRP,,59.37,29.57,,,,,,,,,,,,,,,8.11,,,,,,,,,,,,,,,,,,,,,,,,,,122.08,,,, +16,3WRP_,20,LEU,,,29.74,,,,,,,,,,,,,,,8.01,,,,,,,,,,,,,,,,,,,,,,,,,,117.28,,,, +17,3WRP_,22,PHE,,62.06,37.68,,,,,,,,,,,,,,,7.87,,,,,,,,,,,,,,,,,,,,,,,,,,120.58,,,, +18,3WRP_,23,VAL,,,,,,,,,,,,,,,,,,7.85,,,,,,,,,,,,,,,,,,,,,,,,,,119.38,,,, +19,3WRP_,24,ASP,,57.83,41.66,,,,,,,,,,,,,,,8.09,,,,,,,,,,,,,,,,,,,,,,,,,,121.38,,,, +20,3WRP_,25,LEU,,54.29,43.0,,,,,,,,,,,,,,,8.18,,,,,,,,,,,,,,,,,,,,,,,,,,124.08,,,, +21,3WRP_,26,LEU,,57.52,40.51,,,,,,,,,,,,,,,8.26,,,,,,,,,,,,,,,,,,,,,,,,,,119.38,,,, +22,3WRP_,27,LYS,,60.06,32.4,,,,,,,,,,,,,,,7.53,,,,,,,,,,,,,,,,,,,,,,,,,,120.58,,,, +23,3WRP_,28,ASN,,56.12,39.17,,,,,,,,,,,,,,,7.75,,,,,,,,,,,,,,,,,,,,,,,,,,116.68,,,, +24,3WRP_,29,ALA,,55.43,17.71,,,,,,,,,,,,,,,8.94,,,,,,,,,,,,,,,,,,,,,,,,,,126.18,,,, +25,3WRP_,30,TYR,,61.13,38.26,,,,,,,,,,,,,,,8.46,,,,,,,,,,,,,,,,,,,,,,,,,,119.18,,,, +26,3WRP_,31,GLN,,58.2,28.73,,,,,,,,,,,,,,,7.45,,,,,,,,,,,,,,,,,,,,,,,,,,117.28,,,, +27,3WRP_,32,ASN,,53.36,40.36,,,,,,,,,,,,,,,7.35,,,,,,,,,,,,,,,,,,,,,,,,,,115.48,,,, +28,3WRP_,33,ASP,,56.42,39.56,,,,,,,,,,,,,,,7.94,,,,,,,,,,,,,,,,,,,,,,,,,,117.38,,,, +29,3WRP_,34,LEU,,53.75,43.74,,,,,,,,,,,,,,,8.32,,,,,,,,,,,,,,,,,,,,,,,,,,117.68,,,, +30,3WRP_,35,HIS,,59.57,28.76,,,,,,,,,,,,,,,9.03,,,,,,,,,,,,,,,,,,,,,,,,,,120.68,,,, +31,3WRP_,36,LEU,,59.52,38.02,,,,,,,,,,,,,,,7.39,,,,,,,,,,,,,,,,,,,,,,,,,,119.38,,,, +32,3WRP_,38,LEU,,58.15,42.17,,,,,,,,,,,,,,,7.94,,,,,,,,,,,,,,,,,,,,,,,,,,119.58,,,, +33,3WRP_,39,LEU,,58.58,42.05,,,,,,,,,,,,,,,8.9,,,,,,,,,,,,,,,,,,,,,,,,,,120.48,,,, +34,3WRP_,40,ASN,,54.8,38.24,,,,,,,,,,,,,,,8.2,,,,,,,,,,,,,,,,,,,,,,,,,,116.78,,,, +35,3WRP_,41,LEU,,57.47,43.05,,,,,,,,,,,,,,,7.53,,,,,,,,,,,,,,,,,,,,,,,,,,119.28,,,, +36,3WRP_,42,MET,,56.12,33.55,,,,,,,,,,,,,,,8.1,,,,,,,,,,,,,,,,,,,,,,,,,,113.58,,,, +37,3WRP_,43,LEU,,53.66,44.91,,,,,,,,,,,,,,,7.83,,,,,,,,,,,,,,,,,,,,,,,,,,117.68,,,, +38,3WRP_,46,ASP,,57.08,40.46,,,,,,,,,,,,,,,8.07,,,,,,,,,,,,,,,,,,,,,,,,,,114.68,,,, +39,3WRP_,47,GLU,,59.18,29.91,,,,,,,,,,,,,,,7.57,,,,,,,,,,,,,,,,,,,,,,,,,,122.68,,,, +40,3WRP_,48,ARG,,60.4,30.69,,,,,,,,,,,,,,,7.87,,,,,,,,,,,,,,,,,,,,,,,,,,118.08,,,, +41,3WRP_,49,GLU,,,,,,,,,,,,,,,,,,7.85,,,,,,,,,,,,,,,,,,,,,,,,,,117.48,,,, +42,3WRP_,50,ALA,,55.56,17.93,,,,,,,,,,,,,,,7.95,,,,,,,,,,,,,,,,,,,,,,,,,,122.08,,,, +43,3WRP_,51,LEU,,58.76,41.07,,,,,,,,,,,,,,,8.09,,,,,,,,,,,,,,,,,,,,,,,,,,119.28,,,, +44,3WRP_,52,GLY,,47.47,,,,,,,,,,,,,,,,8.24,,,,,,,,,,,,,,,,,,,,,,,,,,104.78,,,, +45,3WRP_,54,ARG,,60.4,30.59,,,,,,,,,,,,,,,8.56,,,,,,,,,,,,,,,,,,,,,,,,,,121.08,,,, +46,3WRP_,55,VAL,,67.14,31.57,,,,,,,,,,,,,,,7.86,,,,,,,,,,,,,,,,,,,,,,,,,,119.08,,,, +47,3WRP_,56,ARG,,58.71,29.2,,,,,,,,,,,,,,,7.26,,,,,,,,,,,,,,,,,,,,,,,,,,119.58,,,, +48,3WRP_,58,VAL,,,,,,,,,,,,,,,,,,8.08,,,,,,,,,,,,,,,,,,,,,,,,,,119.08,,,, +49,3WRP_,59,GLU,,,,,,,,,,,,,,,,,,8.46,,,,,,,,,,,,,,,,,,,,,,,,,,119.48,,,, +50,3WRP_,60,GLU,,58.54,29.1,,,,,,,,,,,,,,,8.25,,,,,,,,,,,,,,,,,,,,,,,,,,116.18,,,, +51,3WRP_,61,LEU,,57.61,42.07,,,,,,,,,,,,,,,8.79,,,,,,,,,,,,,,,,,,,,,,,,,,122.88,,,, +52,3WRP_,62,LEU,,57.66,42.47,,,,,,,,,,,,,,,8.3,,,,,,,,,,,,,,,,,,,,,,,,,,119.68,,,, +53,3WRP_,63,ARG,,59.15,30.71,,,,,,,,,,,,,,,8.25,,,,,,,,,,,,,,,,,,,,,,,,,,118.68,,,, +54,3WRP_,64,GLY,,46.71,,,,,,,,,,,,,,,,7.77,,,,,,,,,,,,,,,,,,,,,,,,,,104.48,,,, +55,3WRP_,65,GLU,,57.51,30.98,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +56,3WRP_,66,MET,,56.12,34.43,,,,,,,,,,,,,,,8.43,,,,,,,,,,,,,,,,,,,,,,,,,,119.28,,,, +57,3WRP_,67,SER,,57.96,65.14,,,,,,,,,,,,,,,8.48,,,,,,,,,,,,,,,,,,,,,,,,,,117.38,,,, +58,3WRP_,68,GLN,,,,,,,,,,,,,,,,,,8.58,,,,,,,,,,,,,,,,,,,,,,,,,,120.68,,,, +59,3WRP_,69,ARG,,58.59,,,,,,,,,,,,,,,,8.11,,,,,,,,,,,,,,,,,,,,,,,,,,118.88,,,, +60,3WRP_,70,GLU,,57.76,30.25,,,,,,,,,,,,,,,7.86,,,,,,,,,,,,,,,,,,,,,,,,,,119.68,,,, +61,3WRP_,71,LEU,,56.91,42.54,,,,,,,,,,,,,,,8.21,,,,,,,,,,,,,,,,,,,,,,,,,,121.38,,,, +62,3WRP_,72,LYS,,58.13,32.79,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +63,3WRP_,73,ASN,,54.96,39.02,,,,,,,,,,,,,,,8.02,,,,,,,,,,,,,,,,,,,,,,,,,,117.58,,,, +64,3WRP_,76,GLY,,46.28,,,,,,,,,,,,,,,,7.96,,,,,,,,,,,,,,,,,,,,,,,,,,108.28,,,, +65,3WRP_,77,ALA,,51.92,20.21,,,,,,,,,,,,,,,7.51,,,,,,,,,,,,,,,,,,,,,,,,,,121.98,,,, +66,3WRP_,78,GLY,,45.37,,,,,,,,,,,,,,,,8.34,,,,,,,,,,,,,,,,,,,,,,,,,,106.78,,,, +67,3WRP_,82,ILE,,55.34,29.54,,,,,,,,,,,,,,,7.89,,,,,,,,,,,,,,,,,,,,,,,,,,122.28,,,, +68,3WRP_,85,GLY,,46.75,,,,,,,,,,,,,,,,8.2,,,,,,,,,,,,,,,,,,,,,,,,,,108.48,,,, +69,3WRP_,86,SER,,60.99,63.58,,,,,,,,,,,,,,,8.35,,,,,,,,,,,,,,,,,,,,,,,,,,116.18,,,, +70,3WRP_,87,ASN,,,,,,,,,,,,,,,,,,8.47,,,,,,,,,,,,,,,,,,,,,,,,,,119.38,,,, +71,3WRP_,89,LEU,,57.71,42.03,,,,,,,,,,,,,,,8.28,,,,,,,,,,,,,,,,,,,,,,,,,,123.38,,,, +72,3WRP_,90,LYS,,58.89,32.55,,,,,,,,,,,,,,,7.84,,,,,,,,,,,,,,,,,,,,,,,,,,118.38,,,, +73,3WRP_,91,ALA,,51.95,19.6,,,,,,,,,,,,,,,7.34,,,,,,,,,,,,,,,,,,,,,,,,,,118.78,,,, +74,3WRP_,92,ALA,,50.48,17.84,,,,,,,,,,,,,,,7.4,,,,,,,,,,,,,,,,,,,,,,,,,,122.98,,,, +75,3WRP_,94,VAL,,66.51,31.75,,,,,,,,,,,,,,,8.8,,,,,,,,,,,,,,,,,,,,,,,,,,125.08,,,, +76,3WRP_,95,GLU,,60.08,28.56,,,,,,,,,,,,,,,9.67,,,,,,,,,,,,,,,,,,,,,,,,,,119.08,,,, +77,3WRP_,96,LEU,,57.47,42.27,,,,,,,,,,,,,,,7.28,,,,,,,,,,,,,,,,,,,,,,,,,,117.48,,,, +78,3WRP_,97,ARG,,59.84,32.57,,,,,,,,,,,,,,,7.99,,,,,,,,,,,,,,,,,,,,,,,,,,119.88,,,, +79,3WRP_,98,GLN,,59.16,28.63,,,,,,,,,,,,,,,8.7,,,,,,,,,,,,,,,,,,,,,,,,,,116.18,,,, +80,3WRP_,99,TRP,,61.92,28.88,,,,,,,,,,,,,,,7.51,,,,,,,,,,,,,,,,,,,,,,,,,,121.28,,,, +81,3WRP_,100,LEU,,57.69,42.81,,,,,,,,,,,,,,,8.83,,,,,,,,,,,,,,,,,,,,,,,,,,117.48,,,, +82,3WRP_,102,GLU,,59.42,28.59,,,,,,,,,,,,,,,7.44,,,,,,,,,,,,,,,,,,,,,,,,,,118.08,,,, +83,3WRP_,103,VAL,,64.5,32.35,,,,,,,,,,,,,,,7.93,,,,,,,,,,,,,,,,,,,,,,,,,,113.28,,,, +84,3WRP_,104,LEU,,56.17,42.93,,,,,,,,,,,,,,,8.32,,,,,,,,,,,,,,,,,,,,,,,,,,117.48,,,, +85,3WRP_,105,LEU,,55.39,41.51,,,,,,,,,,,,,,,7.11,,,,,,,,,,,,,,,,,,,,,,,,,,115.48,,,, +86,3WRP_,106,LYS,,56.44,32.84,,,,,,,,,,,,,,,7.22,,,,,,,,,,,,,,,,,,,,,,,,,,119.38,,,, +87,3WRP_,107,SER,,58.11,64.36,,,,,,,,,,,,,,,8.1,,,,,,,,,,,,,,,,,,,,,,,,,,117.18,,,, +88,3WRP_,108,ASP,,55.83,42.2,,,,,,,,,,,,,,,7.94,,,,,,,,,,,,,,,,,,,,,,,,,,127.68,,,, diff --git a/train_model/test_targets/451C_.csv b/train_model/test_targets/451C_.csv index 42b6753..39c9a34 100644 --- a/train_model/test_targets/451C_.csv +++ b/train_model/test_targets/451C_.csv @@ -1,83 +1,76 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -451C,GLU,1,,3.99,,,, -451C,ASP,2,9.440000000000001,4.73,,,, -451C,PRO,3,,3.74,,,, -451C,GLU,4,8.25,3.19,,,,115.85 -451C,VAL,5,7.029999999999999,3.64,,,,119.8 -451C,LEU,6,7.5600000000000005,4.06,,,,120.14 -451C,PHE,7,8.405000000000001,4.24,,,,118.88 -451C,LYS,8,6.915,3.87,,,,113.77 -451C,ASN,9,8.825,4.58,,,,118.88 -451C,LYS,10,9.0,4.8,,,,115.43 -451C,GLY,11,7.91,,,,,105.51 -451C,CYS,12,8.495000000000001,4.92,,,,120.48 -451C,VAL,13,6.625,3.53,,,,113.38 -451C,ALA,14,7.35,4.07,,,,121.94 -451C,CYS,15,6.905,4.3,,,,110.09 -451C,HIS,16,6.779999999999999,3.68,,,,117.56 -451C,ALA,17,7.73,4.16,,,,120.02 -451C,ILE,18,8.355,3.14,,,,117.4 -451C,ASP,19,8.04,4.41,,,,111.42 -451C,THR,20,6.484999999999999,4.34,,,,111.11 -451C,LYS,21,8.455,3.51,,,,126.49 -451C,MET,22,7.335,4.28,,,,129.23 -451C,VAL,23,6.945,3.87,,,,123.09 -451C,GLY,24,6.68,,,,, -451C,PRO,25,,3.5,,,, -451C,ALA,26,8.515,3.76,,,,123.09 -451C,TYR,27,7.58,4.04,,,,122.73 -451C,LYS,28,8.905000000000001,4.04,,,,117.21 -451C,ASP,29,6.71,4.67,,,,119.45 -451C,VAL,30,7.62,4.12,,,,122.53 -451C,ALA,31,8.645,3.98,,,,120.79 -451C,ALA,32,7.609999999999999,4.15,,,,117.42 -451C,LYS,33,7.855,4.02,,,,118.41 -451C,PHE,34,7.705,4.52,,,,113.64 -451C,ALA,35,7.775,4.18,,,,123.31 -451C,GLY,36,8.92,,,,,110.36 -451C,GLN,37,7.825,4.5,,,,122.57 -451C,ALA,38,8.985,4.25,,,,130.76 -451C,GLY,39,9.129999999999999,,,,,110.11 -451C,ALA,40,7.705,4.05,,,,122.57 -451C,GLU,41,8.850000000000001,3.6,,,,117.61 -451C,ALA,42,7.875,4.07,,,,120.56 -451C,GLU,43,7.8,4.08,,,,119.44 -451C,LEU,44,8.685,3.88,,,,117.29 -451C,ALA,45,8.344999999999999,3.78,,,,120.83 -451C,GLN,46,7.42,3.82,,,,115.51 -451C,ARG,47,7.71,3.66,,,,119.46 -451C,ILE,48,8.185,1.46,,,,118.5 -451C,LYS,49,7.145,3.82,,,,115.98 -451C,ASN,50,8.11,4.44,,,,111.28 -451C,GLY,51,7.425,,,,,110.69 -451C,SER,52,7.195,4.28,,,,108.49 -451C,GLN,53,7.9399999999999995,4.28,,,,125.25 -451C,GLY,54,8.415,,,,,110.7 -451C,VAL,55,10.455,3.75,,,,127.9 -451C,TRP,56,10.75,4.62,,,,121.42 -451C,GLY,57,7.96,,,,, -451C,PRO,58,,,,,, -451C,ILE,59,7.48,4.64,,,, -451C,PRO,60,,4.82,,,, -451C,MET,61,8.785,3.62,,,, -451C,PRO,62,,4.19,,,, -451C,PRO,63,,3.14,,,, -451C,ASN,64,6.9350000000000005,4.78,,,,117.35 -451C,ALA,65,8.825,4.47,,,,127.68 -451C,VAL,66,7.76,4.84,,,,113.26 -451C,SER,67,9.11,4.55,,,,120.95 -451C,ASP,68,9.04,4.28,,,,118.67 -451C,ASP,69,8.445,4.36,,,,118.69 -451C,GLU,70,7.895,3.82,,,,119.94 -451C,ALA,71,8.844999999999999,3.92,,,,121.16 -451C,GLN,72,8.135,3.93,,,,117.31 -451C,THR,73,8.26,3.97,,,,117.81 -451C,LEU,74,8.615,4.28,,,,122.04 -451C,ALA,75,8.84,3.87,,,,122.71 -451C,LYS,76,8.265,3.87,,,,116.19 -451C,TRP,77,7.84,4.37,,,,120.54 -451C,VAL,78,9.205,2.54,,,,123.83 -451C,LEU,79,7.775,3.81,,,,114.39 -451C,SER,80,7.475,4.41,,,,113.23 -451C,GLN,81,7.18,3.89,,,,120.81 -451C,LYS,82,7.49,,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,451C_,2,ASP,,,,,,,,,,,,,,,,,,9.46,,,,,,,,,,,,,,,,,,,,,,,,,,126.6,,,, +1,451C_,4,GLU,,,,,,,,,,,,,,,,,,8.233,,,,,,,,,,,,,,,,,,,,,,,,,,116.716,,,, +2,451C_,5,VAL,,,,,,,,,,,,,,,,,,7.046,,,,,,,,,,,,,,,,,,,,,,,,,,120.666,,,, +3,451C_,6,LEU,,,,,,,,,,,,,,,,,,7.575,,,,,,,,,,,,,,,,,,,,,,,,,,121.006,,,, +4,451C_,7,PHE,,,,,,,,,,,,,,,,,,8.433,,,,,,,,,,,,,,,,,,,,,,,,,,119.738,,,, +5,451C_,8,LYS,,,,,,,,,,,,,,,,,,6.939,,,,,,,,,,,,,,,,,,,,,,,,,,114.628,,,, +6,451C_,9,ASN,,,,,,,,,,,,,,,,,,8.854,,,,,,,,,,,,,,,,,,,,,,,,,,119.738,,,, +7,451C_,10,LYS,,,,,,,,,,,,,,,,,,9.033,,,,,,,,,,,,,,,,,,,,,,,,,,116.289,,,, +8,451C_,11,GLY,,,,,,,,,,,,,,,,,,7.938,,,,,,,,,,,,,,,,,,,,,,,,,,106.372,,,, +9,451C_,12,CYS,,,,,,,,,,,,,,,,,,8.527,,,,,,,,,,,,,,,,,,,,,,,,,,121.346,,,, +10,451C_,13,VAL,,,,,,,,,,,,,,,,,,6.642,,,,,,,,,,,,,,,,,,,,,,,,,,114.242,,,, +11,451C_,14,ALA,,,,,,,,,,,,,,,,,,7.378,,,,,,,,,,,,,,,,,,,,,,,,,,122.804,,,, +12,451C_,15,CYS,,,,,,,,,,,,,,,,,,6.942,,,,,,,,,,,,,,,,,,,,,,,,,,110.949,,,, +13,451C_,16,HIS,,,,,,,,,,,,,,,,,,6.806,,,,,,,,,,,,,,,,,,,,,,,,,,118.42,,,, +14,451C_,17,ALA,,,,,,,,,,,,,,,,,,7.74,,,,,,,,,,,,,,,,,,,,,,,,,,120.883,,,, +15,451C_,18,ILE,,,,,,,,,,,,,,,,,,8.366,,,,,,,,,,,,,,,,,,,,,,,,,,118.26,,,, +16,451C_,19,ASP,,,,,,,,,,,,,,,,,,8.055,,,,,,,,,,,,,,,,,,,,,,,,,,112.278,,,, +17,451C_,20,THR,,,,,,,,,,,,,,,,,,6.509,,,,,,,,,,,,,,,,,,,,,,,,,,111.977,,,, +18,451C_,21,LYS,,,,,,,,,,,,,,,,,,8.477,,,,,,,,,,,,,,,,,,,,,,,,,,127.357,,,, +19,451C_,22,MET,,,,,,,,,,,,,,,,,,7.358,,,,,,,,,,,,,,,,,,,,,,,,,,130.093,,,, +20,451C_,23,VAL,,,,,,,,,,,,,,,,,,6.971,,,,,,,,,,,,,,,,,,,,,,,,,,123.955,,,, +21,451C_,24,GLY,,,,,,,,,,,,,,,,,,6.688,,,,,,,,,,,,,,,,,,,,,,,,,,103.988,,,, +22,451C_,26,ALA,,,,,,,,,,,,,,,,,,8.531,,,,,,,,,,,,,,,,,,,,,,,,,,123.955,,,, +23,451C_,27,TYR,,,,,,,,,,,,,,,,,,7.637,,,,,,,,,,,,,,,,,,,,,,,,,,123.589,,,, +24,451C_,28,LYS,,,,,,,,,,,,,,,,,,8.934,,,,,,,,,,,,,,,,,,,,,,,,,,118.075,,,, +25,451C_,29,ASP,,,,,,,,,,,,,,,,,,6.798,,,,,,,,,,,,,,,,,,,,,,,,,,120.317,,,, +26,451C_,30,VAL,,,,,,,,,,,,,,,,,,7.627,,,,,,,,,,,,,,,,,,,,,,,,,,123.392,,,, +27,451C_,31,ALA,,,,,,,,,,,,,,,,,,8.663,,,,,,,,,,,,,,,,,,,,,,,,,,121.652,,,, +28,451C_,32,ALA,,,,,,,,,,,,,,,,,,7.634,,,,,,,,,,,,,,,,,,,,,,,,,,118.279,,,, +29,451C_,33,LYS,,,,,,,,,,,,,,,,,,7.865,,,,,,,,,,,,,,,,,,,,,,,,,,119.269,,,, +30,451C_,34,PHE,,,,,,,,,,,,,,,,,,7.718,,,,,,,,,,,,,,,,,,,,,,,,,,114.503,,,, +31,451C_,35,ALA,,,,,,,,,,,,,,,,,,7.843,,,,,,,,,,,,,,,,,,,,,,,,,,124.175,,,, +32,451C_,36,GLY,,,,,,,,,,,,,,,,,,8.952,,,,,,,,,,,,,,,,,,,,,,,,,,111.225,,,, +33,451C_,37,GLN,,,,,,,,,,,,,,,,,,7.915,,,,,,,,,,,,,,,,,,,,,,,,,,123.429,,,, +34,451C_,38,ALA,,,,,,,,,,,,,,,,,,8.998,,,,,,,,,,,,,,,,,,,,,,,,,,131.626,,,, +35,451C_,39,GLY,,,,,,,,,,,,,,,,,,9.164,,,,,,,,,,,,,,,,,,,,,,,,,,110.97,,,, +36,451C_,40,ALA,,,,,,,,,,,,,,,,,,7.715,,,,,,,,,,,,,,,,,,,,,,,,,,123.429,,,, +37,451C_,41,GLU,,,,,,,,,,,,,,,,,,8.884,,,,,,,,,,,,,,,,,,,,,,,,,,118.471,,,, +38,451C_,42,ALA,,,,,,,,,,,,,,,,,,7.889,,,,,,,,,,,,,,,,,,,,,,,,,,121.427,,,, +39,451C_,43,GLU,,,,,,,,,,,,,,,,,,7.83,,,,,,,,,,,,,,,,,,,,,,,,,,120.299,,,, +40,451C_,44,LEU,,,,,,,,,,,,,,,,,,8.705,,,,,,,,,,,,,,,,,,,,,,,,,,118.157,,,, +41,451C_,45,ALA,,,,,,,,,,,,,,,,,,8.373,,,,,,,,,,,,,,,,,,,,,,,,,,121.696,,,, +42,451C_,46,GLN,,,,,,,,,,,,,,,,,,7.457,,,,,,,,,,,,,,,,,,,,,,,,,,116.373,,,, +43,451C_,47,ARG,,,,,,,,,,,,,,,,,,7.743,,,,,,,,,,,,,,,,,,,,,,,,,,120.322,,,, +44,451C_,48,ILE,,,,,,,,,,,,,,,,,,8.221,,,,,,,,,,,,,,,,,,,,,,,,,,119.362,,,, +45,451C_,49,LYS,,,,,,,,,,,,,,,,,,7.184,,,,,,,,,,,,,,,,,,,,,,,,,,116.839,,,, +46,451C_,50,ASN,,,,,,,,,,,,,,,,,,8.137,,,,,,,,,,,,,,,,,,,,,,,,,,112.139,,,, +47,451C_,51,GLY,,,,,,,,,,,,,,,,,,7.463,,,,,,,,,,,,,,,,,,,,,,,,,,111.548,,,, +48,451C_,52,SER,,,,,,,,,,,,,,,,,,7.212,,,,,,,,,,,,,,,,,,,,,,,,,,109.357,,,, +49,451C_,53,GLN,,,,,,,,,,,,,,,,,,7.969,,,,,,,,,,,,,,,,,,,,,,,,,,126.115,,,, +50,451C_,54,GLY,,,,,,,,,,,,,,,,,,8.415,,,,,,,,,,,,,,,,,,,,,,,,,,111.564,,,, +51,451C_,55,VAL,,,,,,,,,,,,,,,,,,10.457,,,,,,,,,,,,,,,,,,,,,,,,,,128.759,,,, +52,451C_,56,TRP,,,,,,,,,,,,,,,,,,10.768,,,,,,,,,,,,,,,,,,,,,,,,,,122.284,,,, +53,451C_,57,GLY,,,,,,,,,,,,,,,,,,7.985,,,,,,,,,,,,,,,,,,,,,,,,,,110.273,,,, +54,451C_,59,ILE,,,,,,,,,,,,,,,,,,7.515,,,,,,,,,,,,,,,,,,,,,,,,,,123.47,,,, +55,451C_,61,MET,,,,,,,,,,,,,,,,,,8.797,,,,,,,,,,,,,,,,,,,,,,,,,,121.241,,,, +56,451C_,64,ASN,,,,,,,,,,,,,,,,,,6.953,,,,,,,,,,,,,,,,,,,,,,,,,,118.21,,,, +57,451C_,65,ALA,,,,,,,,,,,,,,,,,,8.82,,,,,,,,,,,,,,,,,,,,,,,,,,128.541,,,, +58,451C_,66,VAL,,,,,,,,,,,,,,,,,,7.824,,,,,,,,,,,,,,,,,,,,,,,,,,114.12,,,, +59,451C_,67,SER,,,,,,,,,,,,,,,,,,8.98,,,,,,,,,,,,,,,,,,,,,,,,,,121.814,,,, +60,451C_,68,ASP,,,,,,,,,,,,,,,,,,9.266,,,,,,,,,,,,,,,,,,,,,,,,,,119.534,,,, +61,451C_,69,ASP,,,,,,,,,,,,,,,,,,8.466,,,,,,,,,,,,,,,,,,,,,,,,,,119.554,,,, +62,451C_,70,GLU,,,,,,,,,,,,,,,,,,7.942,,,,,,,,,,,,,,,,,,,,,,,,,,120.802,,,, +63,451C_,71,ALA,,,,,,,,,,,,,,,,,,8.866,,,,,,,,,,,,,,,,,,,,,,,,,,122.019,,,, +64,451C_,72,GLN,,,,,,,,,,,,,,,,,,8.163,,,,,,,,,,,,,,,,,,,,,,,,,,118.176,,,, +65,451C_,73,THR,,,,,,,,,,,,,,,,,,8.288,,,,,,,,,,,,,,,,,,,,,,,,,,118.674,,,, +66,451C_,74,LEU,,,,,,,,,,,,,,,,,,8.642,,,,,,,,,,,,,,,,,,,,,,,,,,122.901,,,, +67,451C_,75,ALA,,,,,,,,,,,,,,,,,,8.865,,,,,,,,,,,,,,,,,,,,,,,,,,123.574,,,, +68,451C_,76,LYS,,,,,,,,,,,,,,,,,,8.344,,,,,,,,,,,,,,,,,,,,,,,,,,117.054,,,, +69,451C_,77,TRP,,,,,,,,,,,,,,,,,,7.883,,,,,,,,,,,,,,,,,,,,,,,,,,121.403,,,, +70,451C_,78,VAL,,,,,,,,,,,,,,,,,,9.235,,,,,,,,,,,,,,,,,,,,,,,,,,124.697,,,, +71,451C_,79,LEU,,,,,,,,,,,,,,,,,,7.802,,,,,,,,,,,,,,,,,,,,,,,,,,115.249,,,, +72,451C_,80,SER,,,,,,,,,,,,,,,,,,7.513,,,,,,,,,,,,,,,,,,,,,,,,,,114.094,,,, +73,451C_,81,GLN,,,,,,,,,,,,,,,,,,7.214,,,,,,,,,,,,,,,,,,,,,,,,,,121.677,,,, +74,451C_,82,LYS,,,,,,,,,,,,,,,,,,7.494,,,,,,,,,,,,,,,,,,,,,,,,,,126.017,,,, diff --git a/train_model/test_targets/5HPGA.csv b/train_model/test_targets/5HPGA.csv index 91f6cb7..47be21d 100644 --- a/train_model/test_targets/5HPGA.csv +++ b/train_model/test_targets/5HPGA.csv @@ -1,85 +1,87 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -5HPGA,ASP,0,8.41,4.83,,,,120.98 -5HPGA,CYS,1,8.04,4.95,,,,118.03 -5HPGA,MET,2,9.17,5.1,,,,117.49 -5HPGA,PHE,3,9.29,4.96,,,,119.59 -5HPGA,GLY,4,9.31,,,,,115.27 -5HPGA,ASN,5,8.56,4.79,,,,121.17 -5HPGA,GLY,6,8.65,,,,,104.96 -5HPGA,LYS,7,8.62,4.4,,,,124.77 -5HPGA,GLY,8,8.67,,,,,102.65 -5HPGA,TYR,9,7.63,4.46,,,,120.57 -5HPGA,ARG,10,9.25,4.11,,,,131.33 -5HPGA,GLY,11,4.28,,,,,104.86 -5HPGA,LYS,12,8.78,4.17,,,,116.38 -5HPGA,ARG,13,7.49,4.36,,,,121.43 -5HPGA,VAL,14,8.3,5.0,,,,113.22 -5HPGA,THR,15,7.21,5.1,,,,111.35 -5HPGA,THR,16,8.52,4.61,,,,110.26 -5HPGA,VAL,17,9.18,4.05,,,,116.61 -5HPGA,THR,18,7.38,4.52,,,,108.2 -5HPGA,GLY,19,8.35,,,,,110.64 -5HPGA,THR,20,7.33,4.42,,,,119.03 -5HPGA,PRO,21,,4.6,,,, -5HPGA,CYS,22,8.45,4.71,,,,123.72 -5HPGA,GLN,23,9.56,3.95,,,,126.6 -5HPGA,ASP,24,8.85,4.42,,,,126.8 -5HPGA,TRP,25,7.98,4.2,,,,123.86 -5HPGA,ALA,26,9.1,4.33,,,,114.81 -5HPGA,ALA,27,7.86,4.6,,,,119.35 -5HPGA,GLN,28,6.84,4.25,,,,115.13 -5HPGA,GLU,29,8.73,4.46,,,,118.53 -5HPGA,PRO,30,,4.51,,,, -5HPGA,HIS,31,9.74,4.86,,,,117.85 -5HPGA,ARG,32,9.26,4.37,,,,119.87 -5HPGA,HIS,33,8.49,4.97,,,,118.64 -5HPGA,SER,34,8.61,4.52,,,,126.24 -5HPGA,ILE,35,8.19,5.2,,,,106.45 -5HPGA,PHE,36,8.16,4.1,,,,116.3 -5HPGA,THR,37,7.25,4.5,,,,113.9 -5HPGA,PRO,38,,4.17,,,, -5HPGA,GLU,39,7.82,4.16,,,,112.01 -5HPGA,THR,40,7.86,4.21,,,,109.95 -5HPGA,ASN,41,7.83,5.36,,,,118.27 -5HPGA,PRO,42,,,,,, -5HPGA,ARG,43,8.78,4.59,,,,117.72 -5HPGA,ALA,44,7.14,4.44,,,,119.51 -5HPGA,GLY,45,8.26,,,,,108.4 -5HPGA,LEU,46,9.14,3.27,,,,121.59 -5HPGA,GLU,47,7.65,4.5,,,,124.45 -5HPGA,LYS,48,8.88,3.62,,,,117.99 -5HPGA,ASN,49,7.87,4.57,,,,122.81 -5HPGA,TYR,50,7.42,4.99,,,,112.85 -5HPGA,CYS,51,8.92,4.49,,,,118.73 -5HPGA,ARG,52,9.47,4.86,,,,123.51 -5HPGA,ASN,53,8.42,5.54,,,,113.27 -5HPGA,PRO,54,,4.45,,,, -5HPGA,ASP,55,9.55,4.79,,,,114.53 -5HPGA,GLY,56,7.44,,,,,109.62 -5HPGA,ASP,57,9.13,4.37,,,,123.24 -5HPGA,VAL,58,8.87,4.0,,,,127.98 -5HPGA,GLY,59,9.86,,,,,109.46 -5HPGA,GLY,60,7.72,,,,,107.35 -5HPGA,PRO,61,,4.0,,,, -5HPGA,TRP,62,8.89,5.34,,,,122.94 -5HPGA,CYS,63,8.67,4.43,,,,109.11 -5HPGA,TYR,64,8.09,5.17,,,,121.94 -5HPGA,THR,65,7.81,5.25,,,,111.49 -5HPGA,THR,66,7.78,3.98,,,,104.99 -5HPGA,ASN,67,8.71,5.04,,,,122.49 -5HPGA,PRO,68,,3.77,,,, -5HPGA,ARG,69,8.04,4.38,,,,113.03 -5HPGA,LYS,70,7.66,4.6,,,,121.69 -5HPGA,LEU,71,8.8,2.35,,,,130.46 -5HPGA,TYR,72,7.15,5.41,,,,107.87 -5HPGA,ASP,73,8.56,4.09,,,,116.15 -5HPGA,TYR,74,8.72,4.58,,,,118.18 -5HPGA,CYS,75,8.72,4.76,,,,116.73 -5HPGA,ASP,76,9.09,4.57,,,,122.17 -5HPGA,VAL,77,7.78,4.1,,,,123.85 -5HPGA,PRO,78,,4.49,,,, -5HPGA,GLN,79,8.6,4.74,,,,119.07 -5HPGA,CYS,80,8.87,4.37,,,,123.73 -5HPGA,ALA,81,8.56,4.35,,,,125.62 -5HPGA,ALA,82,7.96,4.17,,,,128.78 -5HPGA,PRO,83,,,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,5HPGA,1,SER,,,,,,,,,,,,,,,,,,8.397,4.25,,4.777,,,,,,,,,,,,,,,,,,,,,,,123.564,,,, +1,5HPGA,2,ASN,,,,,,,,,,,,,,,,,,8.147,4.619,,2.661,,,,6.878,7.519,,,,,,,,,,,,,,,,,,117.923,112.241,,, +2,5HPGA,3,ALA,,,,,,,,,,,,,,,,,,8.34,4.234,1.35,,,,,,,,,,,,,,,,,,,,,,,,124.095,,,, +3,5HPGA,4,ASP,,,,,,,,,,,,,,,,,,8.408,4.825,,2.412,2.958,,,,,,,,,,,,,,,,,,,,,,120.996,,,, +4,5HPGA,5,CYS,,,,,,,,,,,,,,,,,,8.035,4.947,,2.908,,,,,,,,,,,,,,,,,,,,,,,118.05,,,, +5,5HPGA,6,MET,,,,,,,,,,,,,,,,,,9.169,5.097,,1.38,2.103,,,,,,,,,,,,,,,,,,,,,,117.506,,,, +6,5HPGA,7,PHE,,,,,,,,,,,,,,,,,,9.29,4.961,,2.847,3.122,7.305,7.305,,,,,7.246,7.246,,,,,,,,,,,7.149,,,119.609,,,, +7,5HPGA,8,GLY,,,,,,,,,,,,,,,,,,9.314,3.9275,,,,,,,,,,,,,,,,,,,,,,,,,115.285,,,, +8,5HPGA,9,ASN,,,,,,,,,,,,,,,,,,8.563,4.788,,2.828,3.044,,,6.825,6.878,,,,,,,,,,,,,,,,,,121.19,109.608,,, +9,5HPGA,10,GLY,,,,,,,,,,,,,,,,,,8.65,4.108,,,,,,,,,,,,,,,,,,,,,,,,,104.975,,,, +10,5HPGA,11,LYS,,,,,,,,,,,,,,,,,,8.616,4.4,,1.932,,,1.777,,,,,,,,,,,,,,1.645,,,,,,124.787,,,, +11,5HPGA,12,GLY,,,,,,,,,,,,,,,,,,8.674,3.9855,,,,,,,,,,,,,,,,,,,,,,,,,102.671,,,, +12,5HPGA,13,TYR,,,,,,,,,,,,,,,,,,7.632,4.456,,3.357,3.192,7.25,7.25,,,,,6.896,6.896,,,,,,,,,,,,,,120.588,,,, +13,5HPGA,14,ARG,,,,,,,,,,,,,,,,,,9.249,4.109,,1.954,,,,,,,6.906,,,,,,,,,,1.49,,,,,,131.346,,104.87,, +14,5HPGA,15,GLY,,,,,,,,,,,,,,,,,,4.28,3.609,,,,,,,,,,,,,,,,,,,,,,,,,104.876,,,, +15,5HPGA,16,LYS,,,,,,,,,,,,,,,,,,8.781,4.167,,1.187,2.036,,0.698,,,,,,2.926,,,,,,,,1.486,,,,,,116.399,,,, +16,5HPGA,17,ARG,,,,,,,,,,,,,,,,,,7.493,4.36,,1.791,2.093,,3.545,,,4.159,8.336,,,,,,,,,,1.282,,,,,,121.452,,118.997,, +17,5HPGA,18,VAL,,,,,,,,,,,,,,,,,,8.298,5.005,2.721,,,,,,,,,,,,,,,0.908,,,0.978,,,,,,113.24,,,, +18,5HPGA,19,THR,,,,,,,,,,,,,,,,,,7.209,5.101,3.823,,,,,,,,,,,,,,,,,,1.073,,,,,,111.368,,,, +19,5HPGA,20,THR,,,,,,,,,,,,,,,,,,8.518,4.605,3.889,,,,,,,,,,,,,,,,,,1.194,,,,,,110.279,,,, +20,5HPGA,21,VAL,,,,,,,,,,,,,,,,,,9.18,4.049,2.094,,,,,,,,,,,,,,,1.005,,,1.124,,,,,,116.629,,,, +21,5HPGA,22,THR,,,,,,,,,,,,,,,,,,7.376,4.521,,,,,,,,,,,,,,,,,,,1.252,,,,,,108.221,,,, +22,5HPGA,23,GLY,,,,,,,,,,,,,,,,,,8.345,3.9845,,,,,,,,,,,,,,,,,,,,,,,,,110.656,,,, +23,5HPGA,24,THR,,,,,,,,,,,,,,,,,,7.33,4.419,3.911,,,,,,,,,,,,,,,,,,1.383,,,,,,119.053,,,, +24,5HPGA,25,PRO,,,,,,,,,,,,,,,,,,,4.601,,2.292,2.507,,,,,,,,,,,,,,,,1.907,,,,,,,,,, +25,5HPGA,26,CYS,,,,,,,,,,,,,,,,,,8.451,4.715,,2.716,3.078,,,,,,,,,,,,,,,,,,,,,,123.739,,,, +26,5HPGA,27,GLN,,,,,,,,,,,,,,,,,,9.557,3.946,,1.224,1.632,,,,,,,,,,5.861,7.325,,,,,2.099,2.605,,,,,126.62,,,,108.239 +27,5HPGA,28,ASP,,,,,,,,,,,,,,,,,,8.849,4.419,,2.534,2.581,,,,,,,,,,,,,,,,,,,,,,126.815,,,, +28,5HPGA,29,TRP,,,,,,,,,,,,,,,,,,7.982,4.198,,1.265,2.931,7.245,,,,,,11.918,,8.264,,,,,,,,,5.159,,7.633,6.896,123.876,,,132.638, +29,5HPGA,30,ALA,,,,,,,,,,,,,,,,,,9.098,4.334,1.57,,,,,,,,,,,,,,,,,,,,,,,,114.831,,,, +30,5HPGA,31,ALA,,,,,,,,,,,,,,,,,,7.855,4.604,1.761,,,,,,,,,,,,,,,,,,,,,,,,119.366,,,, +31,5HPGA,32,GLN,,,,,,,,,,,,,,,,,,6.836,4.254,,1.71,1.854,,,,,,,,,,6.63,7.652,,,,,2.085,2.181,,,,,115.145,,,,113.445 +32,5HPGA,33,GLU,,,,,,,,,,,,,,,,,,8.729,4.464,,1.443,2.088,,,,,,,,,,,,,,,,2.348,2.683,,,,,118.546,,,, +33,5HPGA,34,PRO,,,,,,,,,,,,,,,,,,,4.507,,2.403,,,3.339,,,,,,,,,,,,,,1.821,,,,,,,,,, +34,5HPGA,35,HIS,,,,,,,,,,,,,,,,,,9.736,4.861,,2.917,3.366,,,,,,,,,,,,,,,,,,,,,,117.871,,,, +35,5HPGA,36,ARG,,,,,,,,,,,,,,,,,,9.255,4.368,,,,,3.84,,,,,,,,,,,,,,,,,,,,119.886,,,, +36,5HPGA,37,HIS,,,,,,,,,,,,,,,,,,8.487,4.969,,2.765,3.071,11.58,7.104,,,,,9.555,,,,,,,,,,,,,,,118.654,,,, +37,5HPGA,38,SER,,,,,,,,,,,,,,,,,,8.609,4.516,,1.826,3.284,,,,,,,,,,,,,,,,,,,,,,126.261,,,, +38,5HPGA,39,ILE,,,,,,,,,,,,,,,,,,8.191,5.197,2.259,,,0.863,,,,,,,,,,,,,0.898,,1.348,,,,,,106.468,,,, +39,5HPGA,40,PHE,,,,,,,,,,,,,,,,,,8.158,4.099,,3.413,4.36,7.377,7.377,,,,,7.442,7.442,,,,,,,,,,,7.392,,,116.32,,,, +40,5HPGA,41,THR,,,,,,,,,,,,,,,,,,7.254,4.503,3.383,,,,,,,,,,,,,,,,,,,,,,,,113.915,,,, +41,5HPGA,42,PRO,,,,,,,,,,,,,,,,,,,4.166,,2.328,2.326,,2.554,,,3.725,,,,,,,,,,,1.758,,,,,,,,,, +42,5HPGA,43,GLU,,,,,,,,,,,,,,,,,,7.824,4.161,,1.992,2.284,,,,,,,,,,,,,,,,,,,,,,112.032,,,, +43,5HPGA,44,THR,,,,,,,,,,,,,,,,,,7.859,4.213,,,,,,,,,,,,,,,,,,,,,,,,,109.971,,,, +44,5HPGA,45,ASN,,,,,,,,,,,,,,,,,,7.828,5.358,,2.427,2.631,,,7.363,8.134,,,,,,,,,,,,,,,,,,118.292,114.809,,, +45,5HPGA,46,PRO,,,,,,,,,,,,,,,,,,,,,,,,3.321,,,3.594,,,,,,,,,,,1.578,,,,,,,,,, +46,5HPGA,47,ARG,,,,,,,,,,,,,,,,,,8.778,4.594,,1.752,2.1,,3.218,,,4.788,7.297,,,,,,,,,,1.584,,,,,,117.742,,116.961,, +47,5HPGA,48,ALA,,,,,,,,,,,,,,,,,,7.139,4.439,1.342,,,,,,,,,,,,,,,,,,,,,,,,119.525,,,, +48,5HPGA,49,GLY,,,,,,,,,,,,,,,,,,8.256,3.676,,,,,,,,,,,,,,,,,,,,,,,,,108.423,,,, +49,5HPGA,50,LEU,,,,,,,,,,,,,,,,,,9.144,3.268,,0.412,1.597,-1.089,0.366,,,,,,,,,,1.083,,,,,,,,,,121.605,,,, +50,5HPGA,51,GLU,,,,,,,,,,,,,,,,,,7.651,4.504,,1.958,2.138,,,,,,,,,,,,,,,,,,,,,,124.47,,,, +51,5HPGA,52,LYS,,,,,,,,,,,,,,,,,,8.878,3.618,,1.061,1.37,,,,,,,,,,,,,,,,1.628,,,,,,118.01,,,, +52,5HPGA,53,ASN,,,,,,,,,,,,,,,,,,7.874,4.574,,2.258,2.942,,,6.576,7.529,,,,,,,,,,,,,,,,,,122.833,107.859,,, +53,5HPGA,54,TYR,,,,,,,,,,,,,,,,,,7.425,4.992,,2.726,3.322,7.032,7.032,,,,,6.71,6.71,,,,,,,,,,,,,,112.865,,,, +54,5HPGA,55,CYS,,,,,,,,,,,,,,,,,,8.917,4.488,,2.395,3.38,,,,,,,,,,,,,,,,,,,,,,118.745,,,, +55,5HPGA,56,ARG,,,,,,,,,,,,,,,,,,9.47,4.862,,1.317,,,3.282,,,3.279,7.216,,,,,,,,,,1.824,1.801,,,,,123.525,,117.383,, +56,5HPGA,57,ASN,,,,,,,,,,,,,,,,,,8.417,5.54,,1.888,2.987,,,7.368,8.039,,,,,,,,,,,,,,,,,,113.293,104.29,,, +57,5HPGA,58,PRO,,,,,,,,,,,,,,,,,,,4.454,,1.779,2.346,,3.083,,,3.57,,,,,,,,,,,1.007,1.449,,,,,,,,, +58,5HPGA,59,ASP,,,,,,,,,,,,,,,,,,9.547,4.786,,2.878,3.049,,,,,,,,,,,,,,,,,,,,,,114.552,,,, +59,5HPGA,60,GLY,,,,,,,,,,,,,,,,,,7.436,3.5549999999999997,,,,,,,,,,,,,,,,,,,,,,,,,109.636,,,, +60,5HPGA,61,ASP,,,,,,,,,,,,,,,,,,9.13,4.369,,3.175,,,,,,,,,,,,,,,,,,,,,,,123.255,,,, +61,5HPGA,62,VAL,,,,,,,,,,,,,,,,,,8.871,3.997,2.259,,,,,,,,,,,,,,,1.02,,,1.042,,,,,,127.998,,,, +62,5HPGA,63,GLY,,,,,,,,,,,,,,,,,,9.855,3.243,,,,,,,,,,,,,,,,,,,,,,,,,109.474,,,, +63,5HPGA,64,GLY,,,,,,,,,,,,,,,,,,7.718,4.337,,,,,,,,,,,,,,,,,,,,,,,,,107.373,,,, +64,5HPGA,65,PRO,,,,,,,,,,,,,,,,,,,4.004,,1.734,,,,,,,,,,,,,,,,,1.517,,,,,,,,,, +65,5HPGA,66,TRP,,,,,,,,,,,,,,,,,,8.894,5.34,,2.407,2.952,7.83,,,,,,10.831,,6.698,,,,,,,,,6.75,,6.003,5.395,122.955,,,130.457, +66,5HPGA,67,CYS,,,,,,,,,,,,,,,,,,8.673,4.427,,2.918,3.316,,,,,,,,,,,,,,,,,,,,,,109.13,,,, +67,5HPGA,68,TYR,,,,,,,,,,,,,,,,,,8.09,5.167,,2.276,2.626,6.78,6.78,,,,,6.846,6.846,,,,,,,,,,,,,,121.963,,,, +68,5HPGA,69,THR,,,,,,,,,,,,,,,,,,7.813,5.255,4.292,,,,,,,,,,,,,,,6.015,,,0.997,,,,,,111.504,,,, +69,5HPGA,70,THR,,,,,,,,,,,,,,,,,,7.778,3.977,4.789,,,,,,,,,,,,,,,,,,1.105,,,,,,105.004,,,, +70,5HPGA,71,ASN,,,,,,,,,,,,,,,,,,8.714,5.035,,2.773,3.235,,,7.123,7.79,,,,,,,,,,,,,,,,,,122.506,112.167,,, +71,5HPGA,72,PRO,,,,,,,,,,,,,,,,,,,3.766,,2.546,,,4.273,,,,,,,,,,,,,,1.93,,,,,,,,,, +72,5HPGA,73,ARG,,,,,,,,,,,,,,,,,,8.036,4.384,,2.068,,,3.233,,,,7.203,,,,,,,,,,1.643,,,,,,113.053,,117.778,, +73,5HPGA,74,LYS,,,,,,,,,,,,,,,,,,7.664,4.597,,1.924,,,1.257,,,,,,,,,,,,,,0.987,,,,,,121.711,,,, +74,5HPGA,75,LEU,,,,,,,,,,,,,,,,,,8.805,2.354,,,,,,,,,,,,,,,,,,,,,,,,,130.48,,,, +75,5HPGA,76,TYR,,,,,,,,,,,,,,,,,,7.149,5.41,,2.222,2.539,6.204,6.204,,,,,,,,,,,,,,,,,,,,107.886,,,, +76,5HPGA,77,ASP,,,,,,,,,,,,,,,,,,8.557,4.095,,2.338,2.525,,,,,,,,,,,,,,,,,,,,,,116.171,,,, +77,5HPGA,78,TYR,,,,,,,,,,,,,,,,,,8.723,4.577,,2.518,3.315,7.156,7.156,,,,,6.741,6.741,,,,,,,,,,,,,,118.199,,,, +78,5HPGA,79,CYS,,,,,,,,,,,,,,,,,,8.718,4.758,,2.958,3.125,,,,,,,,,,,,,,,,,,,,,,116.747,,,, +79,5HPGA,80,ASP,,,,,,,,,,,,,,,,,,9.093,4.568,,2.315,2.847,,,,,,,,,,,,,,,,,,,,,,122.193,,,, +80,5HPGA,81,VAL,,,,,,,,,,,,,,,,,,7.782,4.102,1.941,,,,,,,,,,,,,,,0.361,,,0.367,,,,,,123.869,,,, +81,5HPGA,82,PRO,,,,,,,,,,,,,,,,,,,4.49,,2.26,,,3.439,,,3.718,,,,,,,,,,,1.92,,,,,,,,,, +82,5HPGA,83,GLN,,,,,,,,,,,,,,,,,,8.599,4.744,,1.931,2.097,,,,,,,,,,7.592,7.707,,,,,2.501,,,,,,119.091,,,,114.015 +83,5HPGA,84,CYS,,,,,,,,,,,,,,,,,,8.873,4.37,,1.448,2.871,,,,,,,,,,,,,,,,,,,,,,123.746,,,, +84,5HPGA,85,ALA,,,,,,,,,,,,,,,,,,8.556,4.347,1.41,,,,,,,,,,,,,,,,,,,,,,,,125.635,,,, +85,5HPGA,86,ALA,,,,,,,,,,,,,,,,,,7.964,4.174,1.389,,,,,,,,,,,,,,,,,,,,,,,,128.801,,,, diff --git a/train_model/test_targets/5NUC_.csv b/train_model/test_targets/5NUC_.csv index afebc35..d1f8f96 100644 --- a/train_model/test_targets/5NUC_.csv +++ b/train_model/test_targets/5NUC_.csv @@ -1,135 +1,111 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -5NUC,LEU,7,8.17,4.45,176.22,54.29,42.95,122.36 -5NUC,HIS,8,8.57,4.86,173.44,54.54,30.6,117.55 -5NUC,LYS,9,8.41,4.47,176.39,56.83,33.83,122.2 -5NUC,GLU,10,9.01,5.06,173.16,53.7,33.68,122.6 -5NUC,PRO,11,,4.95,175.41,63.1,33.16, -5NUC,ALA,12,8.15,4.99,175.32,51.48,24.63,119.71 -5NUC,THR,13,8.19,4.72,174.04,60.52,71.41,108.95 -5NUC,LEU,14,9.2,4.16,176.69,56.8,42.99,124.88 -5NUC,ILE,15,8.46,4.23,175.94,63.9,38.86,124.81 -5NUC,LYS,16,8.05,4.4,173.93,56.45,36.03,114.26 -5NUC,ALA,17,9.59,4.56,175.33,52.06,18.19,129.77 -5NUC,ILE,18,8.07,3.98,175.4,63.26,38.33,124.53 -5NUC,ASP,19,8.26,4.54,176.49,53.81,39.85,117.52 -5NUC,GLY,20,8.58,,172.6,47.35,,102.92 -5NUC,ASP,21,8.01,4.93,175.36,52.05,42.12,111.74 -5NUC,THR,22,7.62,5.46,173.97,62.31,69.79,115.28 -5NUC,LYS,24,8.58,4.82,178.03,56.525000000000006,34.385000000000005,125.70500000000001 -5NUC,LEU,25,9.45,5.24,174.17,53.0,45.82,126.04 -5NUC,MET,26,9.62,4.86,175.04,54.48,31.86,121.45 -5NUC,TYR,27,9.09,4.96,173.67,56.72,41.12,129.95 -5NUC,LYS,28,9.28,3.57,176.84,56.91,30.09,126.71 -5NUC,GLY,29,8.38,,173.67,45.58,,101.55 -5NUC,GLN,30,7.99,5.05,173.39,52.05,31.41,119.35 -5NUC,PRO,31,,4.88,177.12,62.35,31.83, -5NUC,MET,32,9.44,4.57,173.46,55.36,38.76,125.66 -5NUC,THR,33,8.95,4.6,172.46,63.06,68.07,118.74 -5NUC,PHE,34,9.09,5.45,174.11,56.66,42.12,124.74 -5NUC,ARG,35,9.2,5.55,175.47,52.45,33.48,122.04 -5NUC,LEU,36,8.91,4.38,176.2,55.56,41.21,124.08 -5NUC,LEU,37,7.56,4.16,176.84,55.59,43.05,125.25 -5NUC,LEU,38,8.67,4.58,176.29,54.76,42.47,126.6 -5NUC,VAL,39,7.81,4.31,174.83,61.29,33.46,119.24 -5NUC,ASP,40,8.43,4.74,175.67,54.1,41.46,122.38 -5NUC,THR,41,8.14,4.73,173.41,59.42,69.5,114.12 -5NUC,PRO,42,,4.39,177.22,64.28,31.93, -5NUC,GLU,43,8.44,4.28,176.72,57.14,29.78,117.48 -5NUC,THR,44,7.92,4.29,174.27,62.07,69.54,113.75 -5NUC,LYS,45,8.18,4.28,175.97,56.28,32.89,122.16 -5NUC,HIS,46,8.34,5.0,172.13,53.23,28.81,118.02 -5NUC,PRO,47,,4.45,176.85,63.28,32.32, -5NUC,LYS,48,8.54,4.33,176.38,56.37,33.19,121.23 -5NUC,LYS,49,8.37,4.35,176.74,56.35,33.23,121.43 -5NUC,GLY,50,8.48,,173.9,45.27,,109.86 -5NUC,VAL,51,7.99,4.11,176.07,62.23,32.69,118.07 -5NUC,GLU,52,8.63,4.26,176.06,56.69,30.08,123.67 -5NUC,LYS,53,8.19,4.27,175.74,56.34,33.44,120.85 -5NUC,TYR,54,8.18,4.68,176.23,57.65,38.9,119.35 -5NUC,GLY,55,8.5,,173.41,45.59,,108.96 -5NUC,PRO,56,,4.43,179.12,64.91,31.95, -5NUC,GLU,57,8.95,4.27,178.84,59.17,28.76,118.96 -5NUC,ALA,58,8.37,4.2,178.75,55.02,18.96,122.96 -5NUC,SER,59,8.1,3.85,176.14,61.71,62.6,111.91 -5NUC,ALA,60,7.96,4.12,179.28,54.8,18.48,122.12 -5NUC,PHE,61,8.01,4.09,177.59,61.74,39.65,119.78 -5NUC,THR,62,8.68,3.52,175.57,67.1,68.26,117.99 -5NUC,LYS,63,7.71,3.6,176.97,60.18,33.18,119.17 -5NUC,LYS,64,7.67,3.96,178.7,59.16,32.09,116.46 -5NUC,MET,65,7.77,3.94,179.06,59.27,32.46,115.77 -5NUC,VAL,66,8.05,4.08,177.43,64.6,31.63,108.53 -5NUC,GLU,67,8.62,3.96,177.83,59.18,29.33,119.65 -5NUC,ASN,68,7.46,4.72,174.51,53.28,39.16,112.8 -5NUC,ALA,69,6.79,4.5,177.8,51.54,19.53,121.11 -5NUC,LYS,70,10.12,4.39,177.79,57.73,32.32,124.81 -5NUC,LYS,71,8.95,4.65,174.65,55.42,35.39,120.95 -5NUC,ILE,72,9.02,5.3,175.55,58.5,38.54,128.15 -5NUC,GLU,73,8.85,5.29,174.51,53.81,36.0,122.78 -5NUC,VAL,74,9.74,5.22,173.63,58.99,36.2,117.78 -5NUC,GLU,75,8.95,5.06,174.37,55.02,34.43,125.55 -5NUC,PHE,76,8.74,5.09,172.85,56.38,41.61,121.98 -5NUC,ASP,77,9.07,4.65,177.87,53.21,41.7,119.8 -5NUC,LYS,78,8.7,4.18,176.96,58.2,31.87,127.39 -5NUC,GLY,79,8.75,,174.35,45.07,,106.78 -5NUC,GLN,80,7.39,4.44,173.79,55.39,30.6,117.55 -5NUC,ARG,81,8.36,4.46,176.94,55.35,30.65,119.53 -5NUC,THR,82,7.8,4.14,174.84,60.93,70.73,113.48 -5NUC,ASP,83,7.83,4.58,178.25,52.76,40.97,118.1 -5NUC,LYS,84,8.26,3.99,176.38,58.29,31.66,116.05 -5NUC,TYR,85,7.87,4.62,175.92,56.69,38.27,117.71 -5NUC,GLY,86,8.17,,173.72,45.61,,108.65 -5NUC,ARG,87,,,,,, -5NUC,GLY,88,,,,,, -5NUC,LEU,89,7.62,4.33,176.01,54.63,42.76,118.0 -5NUC,ALA,90,8.89,4.98,176.56,51.68,26.27,122.85 -5NUC,TYR,91,8.9,4.72,174.42,57.35,39.34,119.69 -5NUC,ILE,92,8.33,4.9,173.23,59.23,39.85,121.1 -5NUC,TYR,93,9.53,5.13,174.02,56.15,41.21,125.19 -5NUC,ALA,94,9.33,5.02,175.76,49.84,21.22,125.29 -5NUC,ASP,95,9.78,4.44,176.11,56.41,39.66,126.49 -5NUC,GLY,96,9.41,,173.91,45.29,,102.62 -5NUC,LYS,97,7.9,4.68,176.03,54.4,33.4,120.6 -5NUC,MET,98,9.28,4.0,177.44,56.55,34.92,125.32 -5NUC,VAL,99,9.93,3.78,,65.4,32.17,134.55 -5NUC,ASN,100,9.6,,,,, -5NUC,GLU,101,6.6,4.06,177.09,58.42,30.53,113.48 -5NUC,ALA,102,7.63,4.16,179.29,54.9,18.5,121.86 -5NUC,LEU,103,8.09,3.64,178.38,57.92,42.96,116.92 -5NUC,VAL,104,7.15,3.85,179.14,64.96,32.19,116.07 -5NUC,ARG,105,8.32,4.12,177.56,58.38,30.27,120.45 -5NUC,GLN,106,7.77,4.18,176.27,55.84,28.85,116.16 -5NUC,GLY,107,7.94,,174.56,45.8,,106.76 -5NUC,LEU,108,7.62,4.33,176.01,54.63,42.76,118.0 -5NUC,ALA,109,7.81,4.41,175.76,51.77,20.01,122.21 -5NUC,LYS,110,7.8,4.17,180.61,57.49,34.0,124.51 -5NUC,VAL,111,,,,,, -5NUC,ALA,112,,,,,, -5NUC,TYR,113,,,,,, -5NUC,VAL,114,,,,,, -5NUC,TYR,115,,,,,, -5NUC,LYS,116,,,,,, -5NUC,PRO,117,,,,,, -5NUC,ASN,118,,,,,, -5NUC,ASN,119,,,,,, -5NUC,THR,120,,,,,, -5NUC,HIS,121,,,,,, -5NUC,GLU,122,,,,,, -5NUC,GLN,123,,,,,, -5NUC,HIS,124,,,,,, -5NUC,LEU,125,,,,,, -5NUC,ARG,126,,,,,, -5NUC,LYS,127,,,,,, -5NUC,SER,128,,,,,, -5NUC,GLU,129,,,,,, -5NUC,ALA,130,,,,,, -5NUC,GLN,131,,,,,, -5NUC,ALA,132,,,,,, -5NUC,LYS,133,,,,,, -5NUC,LYS,134,,,,,, -5NUC,GLU,135,,,,,, -5NUC,LYS,136,,,,,, -5NUC,LEU,137,,,,,, -5NUC,ASN,138,,,,,, -5NUC,ILE,139,,,,,, -5NUC,TRP,140,8.23,4.29,176.34,56.13,30.35,122.86 -5NUC,SER,141,,,,,, +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,5NUC_,1,ALA,174.149,51.857,19.55,,,,,,,,,,,,,,,,4.212,1.579,,,,,,,,,,,,,,,,,,,,,,,,,,,, +1,5NUC_,2,THR,174.414,62.111,69.879,,,,,,,,,,21.66,,,,,8.613,4.424,4.211,,,,,,,,,,,,,,,,,,1.26,,,,,,115.777,,,, +2,5NUC_,3,SER,174.917,58.073,63.98,,,,,,,,,,,,,,,8.512,4.59,,3.881,3.95,,,,,,,,,,,,,,,,,,,,,,119.576,,,, +3,5NUC_,4,THR,174.559,62.017,69.71,,,,,,,,,,21.71,,,,,8.305,4.35,4.25,,,,,,,,,,,,,,,,,,1.231,,,,,,117.587,,,, +4,5NUC_,5,LYS,176.281,56.405,33.183,29.244,,,42.274,,,,24.865,,,,,,,8.289,4.33,,1.824,1.748,,,,,,,,,,,,,,,,,,,,,,124.706,,,, +5,5NUC_,6,LYS,176.16,56.206,33.159,29.213,,,,,,,24.847,,,,,,,8.317,4.322,,,,,,,,,,,,,,,,,,,,,,,,,123.73,,,, +6,5NUC_,7,LEU,176.362,54.355,43.014,,25.434,22.911,,,,,27.025,,,,,,,8.167,4.448,,1.688,1.419,0.918,0.819,,,,,,,,,,1.7,,,,,,,,,,123.824,,,, +7,5NUC_,8,HIS,173.588,54.606,30.666,,,120.324,,136.453,,,,,,,,,,8.573,4.856,,3.26,3.132,,7.279,,,,,8.547,,,,,,,,,,,,,,,119.016,,,, +8,5NUC_,9,LYS,176.533,56.901,33.9,29.183,,,40.89,,,,25.427,,,,,,,8.412,4.474,,,,,0.766,,,0.948,,,2.123,1.966,,,,,,,1.206,0.852,,,,,123.661,,,, +9,5NUC_,10,GLU,173.3,53.77,33.75,,,,,,,,,,,,,,,9.009,5.06,,2.474,2.139,,,,,,,,,,,,,,,,,,,,,,124.067,,,, +10,5NUC_,11,PRO,175.552,63.162,33.225,50.718,,,,,,,27.37,,,,,,,,4.949,,2.05,2.437,,3.949,,,3.865,,,,,,,,,,,2.18,2.114,,,,,,,,, +11,5NUC_,12,ALA,175.467,51.546,24.699,,,,,,,,,,,,,,,8.153,4.99,1.383,,,,,,,,,,,,,,,,,,,,,,,,121.175,,,, +12,5NUC_,13,THR,174.186,60.591,71.481,,,,,,,,,,22.358,,,,,8.191,4.717,4.122,,,,,,,,,,,,,,,,,,1.29,,,,,,110.418,,,, +13,5NUC_,14,LEU,176.838,56.87,43.052,,23.696,27.114,,,,,,,,,,,,9.2,4.16,,1.979,1.205,0.758,0.934,,,,,,,,,,,,,,,,,,,,126.345,,,, +14,5NUC_,15,ILE,176.083,63.965,38.928,,14.363,,,,,,,27.78,16.924,,,,,8.461,4.234,1.365,,,0.835,,,,,,,,,,,,,1.02,1.642,0.908,,,,,,126.278,,,, +15,5NUC_,16,LYS,174.079,56.513,36.101,29.28,,,42.209,,,,24.443,,,,,,,8.051,4.4,,1.765,1.859,,,,,,,,,,,,,,,,1.25,1.328,,,,,115.724,,,, +16,5NUC_,17,ALA,175.472,52.129,18.26,,,,,,,,,,,,,,,9.588,4.56,1.404,,,,,,,,,,,,,,,,,,,,,,,,131.232,,,, 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+48,5NUC_,49,LYS,176.889,56.418,33.301,29.273,,,42.154,,,,24.824,,,,,,,8.366,4.35,,1.781,1.85,,,,,,,,,,,,,,,,,,,,,,122.889,,,, +49,5NUC_,50,GLY,174.046,45.332,,,,,,,,,,,,,,,,8.485,,,,,,,,,,,,,,,,,,,,,,,,,,111.326,,,, +50,5NUC_,51,VAL,176.216,62.293,32.757,,,,,,,,,20.477,21.303,,,,,7.988,4.105,2.08,,,,,,,,,,,,,,,0.898,,,0.898,,,,,,119.53,,,, +51,5NUC_,52,GLU,176.201,56.758,30.15,,,,,,,,35.799,,,,,,,8.626,4.256,,,,,,,,,,,,,,,,,,,,,,,,,125.134,,,, +52,5NUC_,53,LYS,175.889,56.403,33.511,29.283,,,42.16,,,,24.6,,,,,,,8.189,4.266,,,,,,,,,,,,,,,,,,,,,,,,,122.313,,,, +53,5NUC_,54,TYR,176.379,57.719,38.965,,,,,,,,,,,,,,,8.184,4.685,,3.129,2.913,7.065,,,,,,6.76,,,,,,,,,,,,,,,120.809,,,, +54,5NUC_,55,GLY,173.557,45.659,,,,,,,,,,,,,,,,8.497,4.2305,,,,,,,,,,,,,,,,,,,,,,,,,110.419,,,, +55,5NUC_,56,PRO,179.269,64.973,32.017,50.318,,,,,,,27.559,,,,,,,,4.43,,2.365,2.26,,3.856,,,3.706,,,,,,,,,,,,,,,,,,,,, +56,5NUC_,57,GLU,178.987,59.232,28.823,,,,,,,,36.48,,,,,,,8.951,4.273,,,,,,,,,,,,,,,,,,,,,,,,,120.421,,,, +57,5NUC_,58,ALA,178.896,55.084,19.024,,,,,,,,,,,,,,,8.374,4.203,1.583,,,,,,,,,,,,,,,,,,,,,,,,124.421,,,, +58,5NUC_,59,SER,176.281,61.774,62.663,,,,,,,,,,,,,,,8.102,3.848,,4.039,3.956,,,,,,,,,,,,,,,,,,,,,,113.371,,,, +59,5NUC_,60,ALA,179.42,54.869,18.551,,,,,,,,,,,,,,,7.965,4.118,1.505,,,,,,,,,,,,,,,,,,,,,,,,123.586,,,, +60,5NUC_,61,PHE,177.739,61.803,39.714,,,,,,,,,,,,,,,8.009,4.09,,,,7.198,,,,,,7.251,,,,,,,,,,,,7.199,,,121.243,,,, +61,5NUC_,62,THR,175.719,67.17,68.33,,,,,,,,,,22.486,,,,,8.679,3.52,4.084,,,,,,,,,,,,,,,,,,1.05,,,,,,119.458,,,, +62,5NUC_,63,LYS,177.119,60.243,33.243,30.072,,,42.035,,,,24.594,,,,,,,7.71,3.6,,,,,,,,,,,,,,,,,,,1.144,1.298,,,,,120.632,,,, +63,5NUC_,64,LYS,178.842,59.228,32.158,29.338,,,42.083,,,,25.006,,,,,,,7.674,3.96,,,,,,,,,,,,,,,,,,,,,,,,,117.921,,,, 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+72,5NUC_,73,GLU,174.652,53.877,36.07,,,,,,,,37.574,,,,,,,8.847,5.29,,,,,,,,,,,,,,,,,,,,,,,,,124.242,,,, +73,5NUC_,74,VAL,173.777,59.061,36.267,,,,,,,,,20.266,20.893,,,,,9.742,5.22,1.344,,,,,,,,,,,,,,,0.362,,,0.22,,,,,,119.245,,,, +74,5NUC_,75,GLU,174.515,55.082,34.497,,,,,,,,36.001,,,,,,,8.946,5.056,,2.42,2.127,,,,,,,,,,,,,,,,,,,,,,127.012,,,, +75,5NUC_,76,PHE,172.992,56.448,41.675,,,,,,,,,,,,,,,8.739,5.095,,3.326,3.14,7.07,,,,,,6.444,,,,,,,,,,,,6.458,,,123.448,,,, +76,5NUC_,77,ASP,178.019,53.279,41.762,,,,,,,,,,,,,,,9.067,4.65,,3.012,2.677,,,,,,,,,,,,,,,,,,,,,,121.259,,,, +77,5NUC_,78,LYS,177.109,58.268,31.937,29.214,,,42.162,,,,25.164,,,,,,,8.699,4.18,,1.76,1.91,,,,,,,,,,,,,,,,,,,,,,128.853,,,, +78,5NUC_,79,GLY,174.498,45.141,,,,,,,,,,,,,,,,8.751,4.0685,,,,,,,,,,,,,,,,,,,,,,,,,108.242,,,, +79,5NUC_,80,GLN,173.93,55.456,30.67,,,,,,,,35.046,,,,,,,7.393,4.44,,2.198,2.358,,,,,,,,,,,,,,,,1.87,2.883,,,,,119.011,,,, 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+88,5NUC_,89,LEU,179.426,55.465,42.247,,23.628,25.268,,,,,27.694,,,,,,,9.386,5.088,,1.358,1.928,0.89,0.914,,,,,,,,,,1.769,,,,,,,,,,128.116,,,, +89,5NUC_,90,ALA,176.702,51.749,26.336,,,,,,,,,,,,,,,8.887,4.98,1.233,,,,,,,,,,,,,,,,,,,,,,,,124.313,,,, +90,5NUC_,91,TYR,174.561,57.42,39.405,,,,,,,,,,,,,,,8.898,4.717,,3.2,2.75,7.177,,,,,,6.704,,,,,,,,,,,,,,,121.158,,,, +91,5NUC_,92,ILE,173.371,59.297,39.919,,12.8,,,,,,,27.847,16.829,,,,,8.331,4.902,1.477,,,0.518,,,,,,,,,,,,,0.923,1.303,0.748,,,,,,122.567,,,, +92,5NUC_,93,TYR,174.165,56.216,41.279,,,,,,,,,,,,,,,9.525,5.13,,2.416,2.853,6.689,,,,,,6.762,,,,,,,,,,,,,,,126.65,,,, +93,5NUC_,94,ALA,175.903,49.906,21.29,,,,,,,,,,,,,,,9.331,5.02,1.184,,,,,,,,,,,,,,,,,,,,,,,,126.753,,,, +94,5NUC_,95,ASP,176.252,56.473,39.731,,,,,,,,,,,,,,,9.784,4.44,,2.952,2.77,,,,,,,,,,,,,,,,,,,,,,127.957,,,, +95,5NUC_,96,GLY,174.058,45.353,,,,,,,,,,,,,,,,9.411,3.9739999999999998,,,,,,,,,,,,,,,,,,,,,,,,,104.079,,,, +96,5NUC_,97,LYS,176.173,54.464,33.468,28.952,,,42.33,,,,24.786,,,,,,,7.896,4.676,,1.824,1.926,,,,,,,,,,,,,,,,,,,,,,122.067,,,, +97,5NUC_,98,MET,177.582,56.62,34.986,,,,,,,,,,,,,,,9.283,4.0,,,,,,,,,,,,,,,,,,,,,,,,,126.785,,,, +98,5NUC_,99,VAL,,65.469,32.235,,,,,,,,,21.704,22.47,,,,,9.933,3.779,1.902,,,,,,,,,,,,,,,1.044,,,0.992,,,,,,136.012,,,, +99,5NUC_,100,ASN,,,,,,,,,,,,,,,,,,9.6,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +100,5NUC_,101,GLU,177.239,58.487,30.601,,,,,,,,36.275,,,,,,,6.602,4.06,,2.117,2.205,,,,,,,,,,,,,,,,2.567,2.303,,,,,114.947,,,, +101,5NUC_,102,ALA,179.434,54.964,18.57,,,,,,,,,,,,,,,7.632,4.164,1.703,,,,,,,,,,,,,,,,,,,,,,,,123.326,,,, +102,5NUC_,103,LEU,178.523,57.983,43.029,,25.206,25.206,,,,,27.204,,,,,,,8.094,3.642,,1.535,1.735,0.811,0.851,,,,,,,,,,1.513,,,,,,,,,,118.38,,,, +103,5NUC_,104,VAL,179.285,65.022,32.258,,,,,,,,,22.397,21.44,,,,,7.154,3.855,2.179,,,,,,,,,,,,,,,1.012,,,1.13,,,,,,117.529,,,, +104,5NUC_,105,ARG,177.703,58.445,30.334,43.386,,,,,,,27.846,,,,,,,8.317,4.12,,,,,,,,,7.555,,,,,,,,,,1.682,1.8,,,,,121.917,,125.566,, +105,5NUC_,106,GLN,176.415,55.906,28.912,,,,,,,,33.73,,,,,,,7.77,4.18,,1.802,1.92,,,,,,,,,,7.394,6.723,,,,,,,,,,,117.628,,,, +106,5NUC_,107,GLY,174.702,45.87,,,,,,,,,,,,,,,,7.937,,,,,,,,,,,,,,,,,,,,,,,,,,108.228,,,, +107,5NUC_,108,LEU,176.157,54.697,42.828,,23.081,25.7,,,,,26.709,,,,,,,7.624,4.329,,,,0.758,0.675,,,,,,,,,,1.415,,,,,,,,,,119.462,,,, +108,5NUC_,109,ALA,175.905,51.837,20.074,,,,,,,,,,,,,,,7.808,4.405,1.283,,,,,,,,,,,,,,,,,,,,,,,,123.673,,,, +109,5NUC_,110,LYS,180.753,57.552,34.063,,,,,,,,,,,,,,,7.801,4.166,,1.816,1.698,,,,,,,,,,,,,,,,,,,,,,125.978,,,, diff --git a/train_model/test_targets/7RXN_.csv b/train_model/test_targets/7RXN_.csv index 46d0256..36d47b4 100644 --- a/train_model/test_targets/7RXN_.csv +++ b/train_model/test_targets/7RXN_.csv @@ -1,53 +1,53 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -7RXN,MET,1,,,,,, -7RXN,LYS,2,,4.33,,,, -7RXN,LYS,3,8.32,4.88,,,,120.06 -7RXN,TYR,4,8.56,4.93,,,,119.1 -7RXN,VAL,5,9.5,5.13,,,,119.03 -7RXN,CYS,6,9.44,2.74,,,,129.71 -7RXN,THR,7,8.29,4.37,,,,120.85 -7RXN,VAL,8,9.1,3.93,,,,124.8 -7RXN,CYS,9,9.2,4.98,,,,119.63 -7RXN,GLY,10,7.82,,,,,111.42 -7RXN,TYR,11,9.39,4.21,,,,126.57 -7RXN,GLU,12,7.46,4.89,,,,125.56 -7RXN,TYR,13,9.54,4.45,,,,123.93 -7RXN,ASP,14,8.39,5.01,,,,126.43 -7RXN,PRO,15,,4.01,,,, -7RXN,ALA,16,7.9,3.91,,,,114.65 -7RXN,GLU,17,7.39,4.35,,,,112.69 -7RXN,GLY,18,8.07,,,,,103.93 -7RXN,ASP,19,8.14,5.2,,,,116.06 -7RXN,PRO,20,,4.0,,,, -7RXN,ASP,21,9.39,4.47,,,,119.23 -7RXN,ASN,22,7.66,5.08,,,,113.32 -7RXN,GLY,23,7.68,,,,,103.96 -7RXN,VAL,24,7.56,4.17,,,,120.75 -7RXN,LYS,25,8.55,4.41,,,,127.28 -7RXN,PRO,26,,3.68,,,, -7RXN,GLY,27,8.71,,,,,111.35 -7RXN,THR,28,7.13,4.2,,,,115.67 -7RXN,SER,29,9.54,3.95,,,,125.36 -7RXN,PHE,30,9.55,3.29,,,,123.15 -7RXN,ASP,31,7.92,4.0,,,,113.09 -7RXN,ASP,32,7.33,4.52,,,,115.36 -7RXN,LEU,33,6.8,3.77,,,,121.71 -7RXN,PRO,34,,4.28,,,, -7RXN,ALA,35,7.9,3.93,,,,127.94 -7RXN,ASP,36,8.22,4.55,,,,110.97 -7RXN,TRP,37,7.62,4.11,,,,121.47 -7RXN,VAL,38,6.31,4.39,,,,115.95 -7RXN,CYS,39,8.99,3.82,,,,119.94 -7RXN,PRO,40,,4.08,,,, -7RXN,VAL,41,8.75,3.89,,,,121.77 -7RXN,CYS,42,8.82,4.89,,,,119.4 -7RXN,GLY,43,7.89,,,,,111.27 -7RXN,ALA,44,9.16,4.39,,,,127.47 -7RXN,PRO,45,,,,,, -7RXN,LYS,46,8.23,4.12,,,,117.04 -7RXN,SER,47,8.07,4.38,,,,109.12 -7RXN,GLU,48,8.48,,,,,118.2 -7RXN,PHE,49,8.12,5.44,,,,121.27 -7RXN,GLU,50,9.05,,,,,118.33 -7RXN,ALA,51,8.56,3.31,,,,125.44 -7RXN,ALA,52,8.12,3.99,,,,129.91 +,FILE_ID,RES_NUM,RESNAME,C,CA,CB,CD,CD1,CD2,CE,CE1,CE3,CE2,CG,CG1,CG2,CH2,CZ,CZ2,CZ3,H,HA,HB,HB2,HB3,HD1,HD2,HD21,HD22,HD3,HE,HE1,HE2,HE3,HE21,HE22,HG,HG1,HG12,HG13,HG2,HG3,HH2,HZ,HZ2,HZ3,N,ND2,NE,NE1,NE2 +0,7RXN_,1,MET,,,,,,,,,,,,,,,,,,,,,2.367,2.367,,,,,,,,,,,,,,,,2.093,2.093,,,,,,,,, +1,7RXN_,2,LYS,,,,,,,,,,,,,,,,,,,4.325,,1.813,1.813,,1.514,,,1.514,,,,,,,,,,,1.409,1.409,,,,,,,,, +2,7RXN_,3,LYS,,,,,,,,,,,,,,,,,,8.325,4.881,,1.641,1.641,,1.377,,,1.377,,,2.799,2.799,,,,,,,1.579,1.579,,,,,121.705,,,, +3,7RXN_,4,TYR,,,,,,,,,,,,,,,,,,8.556,4.931,,2.509,2.417,6.422,6.422,,,,,6.507,6.507,,,,,,,,,,,,,,120.748,,,, +4,7RXN_,5,VAL,,,,,,,,,,,,,,,,,,9.498,5.132,1.816,,,,,,,,,,,,,,,0.79,,,0.79,,,,,,120.677,,,, +5,7RXN_,6,CYS,,,,,,,,,,,,,,,,,,9.438,2.742,,2.628,3.061,,,,,,,,,,,,,,,,,,,,,,131.36,,,, +6,7RXN_,7,THR,,,,,,,,,,,,,,,,,,8.289,4.365,4.057,,,,,,,,,,,,,,,,,,1.332,,,,,,122.494,,,, +7,7RXN_,8,VAL,,,,,,,,,,,,,,,,,,9.102,3.934,2.529,,,,,,,,,,,,,,,0.856,,,0.856,,,,,,126.451,,,, +8,7RXN_,9,CYS,,,,,,,,,,,,,,,,,,9.195,4.98,,3.27,2.511,,,,,,,,,,,,,,,,,,,,,,121.274,,,, +9,7RXN_,10,GLY,,,,,,,,,,,,,,,,,,7.821,3.957,,,,,,,,,,,,,,,,,,,,,,,,,113.067,,,, +10,7RXN_,11,TYR,,,,,,,,,,,,,,,,,,9.393,4.213,,3.098,3.098,7.382,7.382,,,,,7.092,7.092,,,,,,,,,,,,,,128.218,,,, +11,7RXN_,12,GLU,,,,,,,,,,,,,,,,,,7.456,4.887,,2.14,2.14,,,,,,,,,,,,,,,,1.706,1.706,,,,,127.21,,,, +12,7RXN_,13,TYR,,,,,,,,,,,,,,,,,,9.54,4.445,,3.23,3.09,7.21,7.21,,,,,6.355,6.355,,,,,,,,,,,,,,125.578,,,, +13,7RXN_,14,ASP,,,,,,,,,,,,,,,,,,8.39,5.013,,2.323,2.826,,,,,,,,,,,,,,,,,,,,,,128.076,,,, +14,7RXN_,15,PRO,,,,,,,,,,,,,,,,,,,4.008,,2.081,2.349,,3.836,,,4.019,,,,,,,,,,,1.838,1.838,,,,,,,,, +15,7RXN_,16,ALA,,,,,,,,,,,,,,,,,,7.897,3.91,1.367,,,,,,,,,,,,,,,,,,,,,,,,116.302,,,, +16,7RXN_,17,GLU,,,,,,,,,,,,,,,,,,7.388,4.354,,1.962,2.404,,,,,,,,,,,,,,,,2.188,2.085,,,,,114.338,,,, +17,7RXN_,18,GLY,,,,,,,,,,,,,,,,,,8.069,3.7365,,,,,,,,,,,,,,,,,,,,,,,,,105.574,,,, +18,7RXN_,19,ASP,,,,,,,,,,,,,,,,,,8.141,5.198,,3.095,2.868,,,,,,,,,,,,,,,,,,,,,,117.708,,,, +19,7RXN_,20,PRO,,,,,,,,,,,,,,,,,,,4.005,,2.311,2.311,,4.152,,,3.926,,,,,,,,,,,2.136,2.136,,,,,,,,, +20,7RXN_,21,ASP,,,,,,,,,,,,,,,,,,9.391,4.473,,2.701,2.701,,,,,,,,,,,,,,,,,,,,,,120.881,,,, +21,7RXN_,22,ASN,,,,,,,,,,,,,,,,,,7.663,5.078,,2.931,2.848,,,9.362,7.081,,,,,,,,,,,,,,,,,,114.971,,,, +22,7RXN_,23,GLY,,,,,,,,,,,,,,,,,,7.678,3.9770000000000003,,,,,,,,,,,,,,,,,,,,,,,,,105.605,,,, +23,7RXN_,24,VAL,,,,,,,,,,,,,,,,,,7.556,4.167,1.967,,,,,,,,,,,,,,,0.856,,,0.856,,,,,,122.396,,,, +24,7RXN_,25,LYS,,,,,,,,,,,,,,,,,,8.552,4.414,,1.764,1.764,,1.483,,,1.483,,,,,,,,,,,1.644,1.644,,,,,128.93,,,, +25,7RXN_,26,PRO,,,,,,,,,,,,,,,,,,,3.683,,1.735,2.418,,,,,,,,,,,,,,,,1.871,2.617,,,,,,,,, +26,7RXN_,27,GLY,,,,,,,,,,,,,,,,,,8.708,3.7954999999999997,,,,,,,,,,,,,,,,,,,,,,,,,112.997,,,, +27,7RXN_,28,THR,,,,,,,,,,,,,,,,,,7.133,4.197,3.779,,,,,,,,,,,,,,,6.514,,,1.058,,,,,,117.317,,,, +28,7RXN_,29,SER,,,,,,,,,,,,,,,,,,9.543,3.951,,,4.295,,,,,,,,,,,,,,,,,,,,,,127.007,,,, +29,7RXN_,30,PHE,,,,,,,,,,,,,,,,,,9.546,3.288,,2.625,2.291,6.105,6.105,,,,,6.423,6.423,,,,,,,,,,,6.944,,,124.8,,,, +30,7RXN_,31,ASP,,,,,,,,,,,,,,,,,,7.915,4.005,,2.591,2.322,,,,,,,,,,,,,,,,,,,,,,114.735,,,, +31,7RXN_,32,ASP,,,,,,,,,,,,,,,,,,7.33,4.524,,2.426,2.718,,,,,,,,,,,,,,,,,,,,,,117.008,,,, +32,7RXN_,33,LEU,,,,,,,,,,,,,,,,,,6.802,3.773,,0.55,0.231,-1.709,-0.354,,,,,,,,,,0.791,,,,,,,,,,123.359,,,, +33,7RXN_,34,PRO,,,,,,,,,,,,,,,,,,,4.277,,2.046,2.41,,3.168,,,3.737,,,,,,,,,,,2.187,2.055,,,,,,,,, +34,7RXN_,35,ALA,,,,,,,,,,,,,,,,,,7.896,3.932,1.401,,,,,,,,,,,,,,,,,,,,,,,,129.585,,,, +35,7RXN_,36,ASP,,,,,,,,,,,,,,,,,,8.216,4.555,,2.569,2.829,,,,,,,,,,,,,,,,,,,,,,112.62,,,, +36,7RXN_,37,TRP,,,,,,,,,,,,,,,,,,7.625,4.112,,2.905,2.832,7.15,,,,,,11.287,,6.532,,,,,,,,,6.867,,7.258,5.597,123.123,,,, +37,7RXN_,38,VAL,,,,,,,,,,,,,,,,,,6.31,4.395,1.513,,,,,,,,,,,,,,,0.597,,,0.295,,,,,,117.596,,,, +38,7RXN_,39,CYS,,,,,,,,,,,,,,,,,,8.991,3.817,,3.213,3.071,,,,,,,,,,,,,,,,,,,,,,121.584,,,, +39,7RXN_,40,PRO,,,,,,,,,,,,,,,,,,,4.075,,1.713,2.256,,3.208,,,3.487,,,,,,,,,,,1.243,1.894,,,,,,,,, +40,7RXN_,41,VAL,,,,,,,,,,,,,,,,,,8.754,3.893,2.602,,,,,,,,,,,,,,,0.871,,,0.871,,,,,,123.419,,,, +41,7RXN_,42,CYS,,,,,,,,,,,,,,,,,,8.824,4.893,,2.493,3.225,,,,,,,,,,,,,,,,,,,,,,121.044,,,, +42,7RXN_,43,GLY,,,,,,,,,,,,,,,,,,7.892,3.7904999999999998,,,,,,,,,,,,,,,,,,,,,,,,,112.916,,,, +43,7RXN_,44,ALA,,,,,,,,,,,,,,,,,,9.156,4.395,1.463,,,,,,,,,,,,,,,,,,,,,,,,129.12,,,, +44,7RXN_,45,PRO,,,,,,,,,,,,,,,,,,,,,2.412,2.08,,3.615,,,3.827,,,,,,,,,,,1.748,1.748,,,,,,,,, +45,7RXN_,46,LYS,,,,,,,,,,,,,,,,,,8.229,4.117,,1.959,1.851,,1.19,,,1.19,,,2.356,2.085,,,,,,,1.51,1.51,,,,,118.692,,,, +46,7RXN_,47,SER,,,,,,,,,,,,,,,,,,8.07,4.377,,,,,,,,,,,,,,,,,,,,,,,,,110.772,,,, +47,7RXN_,48,GLU,,,,,,,,,,,,,,,,,,8.476,,,2.078,2.078,,,,,,,,,,,,,,,,2.218,2.361,,,,,119.845,,,, +48,7RXN_,49,PHE,,,,,,,,,,,,,,,,,,8.116,5.436,,3.83,2.586,7.391,7.391,,,,,7.601,7.601,,,,,,,,,,,7.673,,,122.914,,,, +49,7RXN_,50,GLU,,,,,,,,,,,,,,,,,,9.055,,,2.172,2.172,,,,,,,,,,,,,,,,1.911,1.819,,,,,119.977,,,, +50,7RXN_,51,ALA,,,,,,,,,,,,,,,,,,8.557,3.306,0.932,,,,,,,,,,,,,,,,,,,,,,,,127.085,,,, +51,7RXN_,52,ALA,,,,,,,,,,,,,,,,,,8.119,3.991,1.099,,,,,,,,,,,,,,,,,,,,,,,,131.563,,,, diff --git a/train_model/test_targets/7TIMB.csv b/train_model/test_targets/7TIMB.csv index f8711c3..02d9808 100644 --- a/train_model/test_targets/7TIMB.csv +++ b/train_model/test_targets/7TIMB.csv @@ -1,248 +1,125 @@ -FILE_ID,RESNAME,RES_NUM,H,HA,C,CA,CB,N -7TIMB,ALA,2,,,,,, -7TIMB,ARG,3,,,,59.0,30.1, -7TIMB,THR,4,,,,,, -7TIMB,PHE,5,,,,,, -7TIMB,PHE,6,,,,,, -7TIMB,VAL,7,,,,,, -7TIMB,GLY,8,,,175.33,,, -7TIMB,GLY,9,,,,,, -7TIMB,ASN,10,,,,,, -7TIMB,PHE,11,,,,56.4,, -7TIMB,LYS,12,,,,,, -7TIMB,LEU,13,,,,,, -7TIMB,ASN,14,,,172.93,52.7,, -7TIMB,GLY,15,,,,,, -7TIMB,SER,16,,,,,, -7TIMB,LYS,17,,,,62.1,30.8, -7TIMB,GLN,18,,,,,29.2, -7TIMB,SER,19,,,,,, -7TIMB,ILE,20,,,,65.1,36.7, -7TIMB,LYS,21,,,,,, -7TIMB,GLU,22,,,,,, -7TIMB,ILE,23,,,,,, -7TIMB,VAL,24,,,,,, -7TIMB,GLU,25,,,,,, -7TIMB,ARG,26,,,,59.0,30.1, -7TIMB,LEU,27,,,,,, -7TIMB,ASN,28,,,,55.1,38.4, -7TIMB,THR,29,,,,,69.9, -7TIMB,ALA,30,,,,52.0,20.1, -7TIMB,SER,31,,,,,62.3, -7TIMB,ILE,32,,,,,, -7TIMB,PRO,33,,,,,, -7TIMB,GLU,34,,,177.63,,, -7TIMB,ASN,35,,,,,, -7TIMB,VAL,36,,,,,, -7TIMB,GLU,37,,,,,, -7TIMB,VAL,38,,,,,, -7TIMB,VAL,39,,,,,, -7TIMB,ILE,40,,,,,, -7TIMB,CYS,41,,,,,, -7TIMB,PRO,42,,,,,, -7TIMB,PRO,43,,,,,, -7TIMB,ALA,44,,,,54.7,17.0, -7TIMB,THR,45,,,,,, -7TIMB,TYR,46,,,,59.9,38.2, -7TIMB,LEU,47,,,,,, -7TIMB,ASP,48,,,,52.2,42.0, -7TIMB,TYR,49,,,,59.9,38.2, -7TIMB,SER,50,,,,,, -7TIMB,VAL,51,,,,67.2,30.9, -7TIMB,SER,52,,,,,, -7TIMB,LEU,53,,,,54.9,45.2, -7TIMB,VAL,54,,,,,, -7TIMB,LYS,55,,,,,, -7TIMB,LYS,56,,,,,, -7TIMB,PRO,57,,,,,, -7TIMB,GLN,58,,,,,29.2, -7TIMB,VAL,59,,,,,, -7TIMB,THR,60,,,172.73,59.6,73.0, -7TIMB,VAL,61,,,,,, -7TIMB,GLY,62,,,,44.9,,114.2 -7TIMB,ALA,63,,,178.43,48.5,23.1, -7TIMB,GLN,64,,,,,29.2, -7TIMB,ASN,65,,,173.63,53.1,, -7TIMB,ALA,66,,,,51.9,21.7, -7TIMB,TYR,67,,,,59.9,38.2, -7TIMB,LEU,68,,,171.13,53.7,38.7, -7TIMB,LYS,69,,,,,, -7TIMB,ALA,70,,,178.33,53.0,20.2, -7TIMB,SER,71,,,,56.1,65.7, -7TIMB,GLY,72,,,,,, -7TIMB,ALA,73,,,,50.6,, -7TIMB,PHE,74,,,,,38.7, -7TIMB,THR,75,,,,66.8,70.0, -7TIMB,GLY,76,,,,46.1,, -7TIMB,GLU,77,,,,,, -7TIMB,ASN,78,,,,,, -7TIMB,SER,79,,,,,, -7TIMB,VAL,80,,,,,, -7TIMB,ASP,81,,,,52.2,42.0, -7TIMB,GLN,82,,,,,29.2, -7TIMB,ILE,83,,,,,, -7TIMB,LYS,84,,,,,, -7TIMB,ASP,85,,,,52.2,42.0, -7TIMB,VAL,86,,,,,, -7TIMB,GLY,87,,,,44.9,,114.2 -7TIMB,ALA,88,,,,,, -7TIMB,LYS,89,,,,,, -7TIMB,TRP,90,,,,,, -7TIMB,VAL,91,,,,,, -7TIMB,ILE,92,,,,,, -7TIMB,LEU,93,,,,,, -7TIMB,GLY,94,,,,,, -7TIMB,HIS,95,,,,,, -7TIMB,SER,96,,,,,, -7TIMB,GLU,97,,,,,, -7TIMB,ARG,98,,,,59.0,30.1, -7TIMB,ARG,99,,,,59.0,30.1, -7TIMB,SER,100,,,,,62.9, -7TIMB,TYR,101,,,,59.9,38.2, -7TIMB,PHE,102,,,,57.2,38.7, -7TIMB,HIS,103,,,,,, -7TIMB,GLU,104,,,,,, -7TIMB,ASP,105,,,,52.2,42.0, -7TIMB,ASP,106,,,,52.2,42.0, -7TIMB,LYS,107,,,,,, -7TIMB,PHE,108,,,,,, -7TIMB,ILE,109,,,,,, -7TIMB,ALA,110,,,,,, -7TIMB,ASP,111,,,,52.2,42.0, -7TIMB,LYS,112,,,,,, -7TIMB,THR,113,,,,,, -7TIMB,LYS,114,,,,,, -7TIMB,PHE,115,,,,,, -7TIMB,ALA,116,,,,,, -7TIMB,LEU,117,,,,,, -7TIMB,GLY,118,,,,,, -7TIMB,GLN,119,,,,,29.2, 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+121,7TIMB,246,SER,,61.9,64.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +122,7TIMB,247,ARG,,55.0,29.1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +123,7TIMB,248,ASN,,55.0,38.9,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, diff --git a/train_model/test_targets/PANAV_remove.pkl b/train_model/test_targets/PANAV_remove.pkl deleted file mode 100644 index 056f9bd..0000000 Binary files a/train_model/test_targets/PANAV_remove.pkl and /dev/null differ diff --git a/train_model/test_targets/excluded_HA_RC.pkl b/train_model/test_targets/excluded_HA_RC.pkl deleted file mode 100644 index a9559ee..0000000 Binary files a/train_model/test_targets/excluded_HA_RC.pkl and /dev/null differ diff --git a/train_model/test_targets/observations.txt b/train_model/test_targets/observations.txt deleted file mode 100644 index 0d063d1..0000000 --- a/train_model/test_targets/observations.txt +++ /dev/null @@ -1 +0,0 @@ -* 1PHP_ 189[PHE] C shifts corrected to 175.08 from 87.63 because the shifts in BMRB16447 is too erroneous (0.18) diff --git a/train_model/test_targets/param_test.pkl b/train_model/test_targets/param_test.pkl deleted file mode 100644 index a31650d..0000000 Binary files a/train_model/test_targets/param_test.pkl and /dev/null differ diff --git a/train_model/test_targets/test_100.pkl b/train_model/test_targets/test_100.pkl deleted file mode 100644 index d3b92ba..0000000 Binary files a/train_model/test_targets/test_100.pkl and /dev/null differ diff --git a/train_model/test_targets/test_200.pkl b/train_model/test_targets/test_200.pkl deleted file mode 100644 index d2cf5ad..0000000 Binary files a/train_model/test_targets/test_200.pkl and /dev/null differ diff --git a/train_model/train.py b/train_model/train.py index cd97e95..8d21ca3 100644 --- a/train_model/train.py +++ b/train_model/train.py @@ -6,6 +6,7 @@ import numpy as np import pandas as pd +pd.options.mode.chained_assignment = None # default='warn' from sklearn.ensemble import ExtraTreesRegressor, RandomForestRegressor from sklearn.model_selection import train_test_split,KFold import joblib @@ -16,8 +17,10 @@ import toolbox from data_prep_functions import * + + K = 10 -PARALLEL_JOBS = 12 +PARALLEL_JOBS = 16 DEBUG = False rmse = lambda x: np.sqrt(np.mean(np.square(x))) @@ -25,6 +28,7 @@ DATASET_PATH = "../datasets/" Y_PRED_PATH = "Y_preds/" + def prep_feat_target(data,atom,task_type,filter_outlier=False,notnull=True): ''' Accepts a complete dataframe (with all features and targets) and prepare data for training @@ -44,16 +48,53 @@ def prep_feat_target(data,atom,task_type,filter_outlier=False,notnull=True): filtered=(data[atom]>mean+5*std)|(data[atom] 6)) & (data['RESNAME'] == toolbox.AMINOACIDS[aa])].index, inplace=True) + rows_after_drop = data.shape[0] + rows_dropped = rows_before_drop - rows_after_drop + print(f"{rows_dropped} residues filtered for aa={toolbox.AMINOACIDS[aa]} and atom={atom}.") + + + elif atom in carbonatoms: + for aa in range(len(toolbox.AMINOACIDS)): + rows_before_drop = data.shape[0] + data.drop(data[((data[atom] < -12) | (data[atom] > 12)) & (data['RESNAME'] == toolbox.AMINOACIDS[aa])].index, inplace=True) + rows_after_drop = data.shape[0] + rows_dropped = rows_before_drop - rows_after_drop + print(f"{rows_dropped} residues filtered for aa={toolbox.AMINOACIDS[aa]} and atom={atom}.") + + + elif atom in nitrogenatoms: + for aa in range(len(toolbox.AMINOACIDS)): + if toolbox.AMINOACIDS[aa] in ['HIS']: + data.drop(data[(data['RESNAME'] == toolbox.AMINOACIDS[aa])].index, inplace=True) + + + + data.fillna(0,inplace=True) data=combine_shift(data,atom,Y_PRED_PATH) # Subtract random coils for SHIFTY predictions data["SHIFTY_" + atom] = data["SHIFTY_" + atom] - data["RCOIL_" + atom] - features = data.drop([atom,"FILE_ID","RESNAME","RES_NUM","RCOIL_" + atom], axis=1) + features = data.drop([atom,"RESNAME","FILE_ID","RESNAME","RES_NUM","RCOIL_" + atom], axis=1) + print("Shape of features:",features.shape) targets = data[atom] meta=data[["FILE_ID","RESNAME","RES_NUM"]] return features,targets,meta + def data_preprocessing(data): ''' Function for executing all the preprocessing steps based on the original extracted features, including fixing HA2/HA3 ring current ambiguity, adding hydrophobicity, powering features, drop unnecessary columns, etc. @@ -62,6 +103,15 @@ def data_preprocessing(data): data - the dataframe after preprocessing (pandas.DataFrame) ''' data=data.copy() + + # ASN/GLN amiguity + condition = (data['HD22'] - data['HD21']) >= 0.4 + condition1 = (data['HE22'] - data['HE21']) >= 0.42 + data.loc[condition, ['HD21', 'HD22']] = data.loc[condition, ['HD22', 'HD21']].values + data.loc[condition1, ['HE21', 'HE22']] = data.loc[condition1, ['HE22', 'HE21']].values + + + data = data.rename(index=str, columns=sparta_rename_map) data=data[sorted(data.columns)] data=ha23ambigfix(data, mode=0) @@ -71,10 +121,13 @@ def data_preprocessing(data): Add_res_spec_feats(data,include_onehot=False) data=feat_pwr(data,hbondd_cols+cos_cols,[2]) data=feat_pwr(data,hbondd_cols,[-1,-2,-3]) - dropped_cols=dssp_pp_cols+dssp_energy_cols+['Unnamed: 0', 'Unnamed: 0.1', 'Unnamed: 0.1.1', 'PDB_FILE_NAME',"RES", 'CHAIN', 'RESNAME_ip1', 'RESNAME_im1', 'BMRB_RES_NUM', 'CG', 'RCI_S2', 'MATCHED_BMRB',"identifier"]+["RESNAME_i%s%d"%(a,b) for a in ['+','-'] for b in range(1,21)] - data=data.drop(set(dropped_cols)&set(data.columns),axis=1) + dropped_cols=dssp_pp_cols+dssp_energy_cols+['RES_NUM_x', 'RES_NUM_y','FILE_ID_x','FILE_ID_y','Unnamed: 0', 'Unnamed: 0.1', 'Unnamed: 0.1.1', 'PDB_FILE_NAME',"RES", 'CHAIN', 'RESNAME_ip1', 'RESNAME_im1', 'BMRB_RES_NUM', 'RCI_S2', 'MATCHED_BMRB',"identifier"]+["RESNAME_i%s%d"%(a,b) for a in ['+','-'] for b in range(1,21)] + data=data.drop(set(dropped_cols)&set(data.columns),axis=1) + + return data + def prepare_data_for_atom(data,atom): ''' Function to generate features data for a given atom type: meaning that the irrelevant ring current values, chemical shifts targets and random coil values for other atom types are removed from the dataset @@ -86,17 +139,57 @@ def prepare_data_for_atom(data,atom): returns: pandas.DataFrame containing the cleaned feature set ''' + dat=data.copy() + + column_names = dat.columns.tolist() + new_column_names = [name.replace('.1', '') if name.endswith('.1') else name for name in column_names] + dat.columns = new_column_names + + ring_col = atom + '_RC' rem1 = ring_cols.copy() rem1.remove(ring_col) - rem2 = toolbox.ATOMS.copy() - rem2.remove(atom) + + rem2 = [rm_atom + "_RING" for rm_atom in ['C', 'CA', 'CB', 'N', 'HA', 'HA2', 'HA3', 'H', '1H', '1HA', '2HA','CG','CD', 'CD1', 'CD2', 'CE', 'CE1', 'CE2', 'CG1', 'CG2', 'CZ','HB', 'HB2', 'HB3', 'HD1', 'HD2', 'HD21', 'HD22', 'HD3', 'HE', 'HE1', 'HE2', 'HE21', 'HE22', 'HE3', 'HG', 'HG1', 'HG12', 'HG13', 'HG2', 'HG3', 'HZ','CE3','CZ3','HZ3','CH2','HH2','CZ2','HZ2', 'HB1', 'HD11', 'HD12', 'HD13', 'HD23', 'HG11', 'HZ1', 'HG21', 'HG22', 'HG23', 'ND2','NE1','NE2']] rem3 = ["RCOIL_" + rm_atom for rm_atom in toolbox.ATOMS if rm_atom != atom] - dat = dat.drop(rem1 + rem2 + rem3, axis=1) + rem4 = [rm_atom + "_EFIELD" for rm_atom in ['HA2', 'HA3', 'HA', 'H', 'HB', 'HB1', 'HB2', 'HB3', 'HD1', 'HD2', 'HD21', 'HD22', 'HD3', 'HE', 'HE1', 'HE2', 'HE21', 'HE22', 'HG', 'HG1', 'HG11', 'HG12', 'HG13', 'HG2', 'HG3', 'HZ','HD11', 'HD12', 'HD13', 'HD23', 'HE3','HZ3','HH2','HZ2', 'HZ1', 'HG21', 'HG22', 'HG23', 'HZ1', 'HZ2', 'HZ3', 'ND2','NE1','NE2','N'] if rm_atom != atom] + rem5 = [rm_atom + "_dHA" for rm_atom in ['HB', 'HB1', 'HB2', 'HB3', 'HD1', 'HD2', 'HD21', 'HD22', 'HD3', 'HE', 'HE1', 'HE2', 'HE21', 'HE22', 'HG', 'HG1', 'HG12', 'HG13', 'HG2', 'HG3', 'HZ', 'HD11', 'HD12', 'HD13', 'HD23', 'HE3','HZ3','HH2','HZ2', 'HZ1', 'HG21', 'HG22', 'HG23', 'HG'] if rm_atom != atom] + rem6 = [rm_atom + "_COS_H" for rm_atom in ['HB', 'HB1', 'HB2', 'HB3', 'HD1', 'HD2', 'HD21', 'HD22', 'HD3', 'HE', 'HE1', 'HE2', 'HE21', 'HE22', 'HG', 'HG1', 'HG12', 'HG13', 'HG2', 'HG3', 'HZ', 'HD11', 'HD12', 'HD13', 'HD23', 'HE3','HZ3','HH2','HZ2', 'HZ1', 'HG21', 'HG22', 'HG23', 'HG'] if rm_atom != atom] + rem7 = [rm_atom + "_COS_A" for rm_atom in ['HB', 'HB1', 'HB2', 'HB3', 'HD1', 'HD2', 'HD21', 'HD22', 'HD3', 'HE', 'HE1', 'HE2', 'HE21', 'HE22', 'HG', 'HG1', 'HG12', 'HG13', 'HG2', 'HG3', 'HZ', 'HD11', 'HD12', 'HD13', 'HD23', 'HE3','HZ3','HH2','HZ2', 'HZ1', 'HG21', 'HG22', 'HG23', 'HG'] if rm_atom != atom] + rem8 = [rm_atom + "_EXISTS" for rm_atom in ['HB', 'HB1', 'HB2', 'HB3', 'HD1', 'HD2', 'HD21', 'HD22', 'HD3', 'HE', 'HE1', 'HE2', 'HE21', 'HE22', 'HG', 'HG1', 'HG12', 'HG13', 'HG2', 'HG3', 'HZ','HD11', 'HD12', 'HD13', 'HD23', 'HE3','HZ3','HH2','HZ2', 'HZ1', 'HG21', 'HG22', 'HG23', 'HG'] if rm_atom != atom] + rem9 = [rm_atom + "_ENERGY" for rm_atom in ['HB', 'HB1', 'HB2', 'HB3', 'HD1', 'HD2', 'HD21', 'HD22', 'HD3', 'HE', 'HE1', 'HE2', 'HE21', 'HE22', 'HG', 'HG1', 'HG12', 'HG13', 'HG2', 'HG3', 'HZ','HD11', 'HD12', 'HD13', 'HD23', 'HE3','HZ3','HH2','HZ2', 'HZ1', 'HG21', 'HG22', 'HG23', 'HG'] if rm_atom != atom] + + rem10 = toolbox.ATOMS.copy() + rem10.remove(atom) + + dat = dat.drop(rem1 + rem2 + rem3 + rem4 + rem5 + rem6 + rem7 + rem8 + rem9 + rem10, axis=1, errors='ignore') + + hbondd_sidechain_cols = [i+j for i in ['HB', 'HB1', 'HB2', 'HB3', 'HD1', 'HD2', 'HD21', 'HD22', 'HD3', 'HE', 'HE1', 'HE2', 'HE21', 'HE22', 'HG', 'HG1', 'HG12', 'HG13', 'HG2', 'HG3', 'HZ','HD11', 'HD12', 'HD13', 'HD23', 'HE3','HZ3','HH2','HZ2', 'HZ1', 'HG21', 'HG22', 'HG23'] for j in ['_dHA', '_COS_H', '_COS_A']] + hbondd_sidechain_cols = [element for element in hbondd_sidechain_cols if element.startswith(atom + '_')] + #add polynomial transformation of side chain hbonds + dat = dat.loc[:, ~dat.columns.duplicated()] + dat=feat_pwr(dat,hbondd_sidechain_cols,[-1,-2,-3]) + dat=feat_pwr(dat,hbondd_sidechain_cols,[2]) + + # filter if too little data + little = { + "HD2":["ASP"]} + + if atom in little: + resnames = little[atom] # Get the list of corresponding residue names for the selected atom + dat.loc[dat['RESNAME'].isin(resnames), atom] = np.nan + dat[ring_col] = dat[ring_col].fillna(value=0) + + dat = dat.loc[:, ~dat.columns.duplicated()] + return dat + + + + def evaluate(preds,targets,metas): ''' Function to evaluate the performance of a model, given the predictions and the associated targets @@ -128,7 +221,7 @@ def combine_shift(df,atom,shift_pred_path): for pdbid in set(df["FILE_ID"]): pdb_idx=df["FILE_ID"]==pdbid pdb_df=df[pdb_idx].copy() - shift_pred_file=[file for file in os.listdir(shift_pred_path) if pdbid in file] + shift_pred_file=[file for file in os.listdir(shift_pred_path) if str(pdbid) in file] if not len(shift_pred_file)==1: # Only combine SHIFTY++ predictions when there is exactly one match print("Unexpected number of shift files for %s:%d"%(pdbid,len(shift_pred_file))) @@ -160,7 +253,6 @@ def combine_shift(df,atom,shift_pred_path): return new_df - def train_with_test(features,targets,train_idx,test_idx): ''' Function that trains an ExtraTreeRegressor based on a subset of the dataset specified by the train indices, and returns the test performance specified by the test indices. Used for generating "out-of-sample" first level predictions in parallel @@ -191,7 +283,10 @@ def train_for_atom(atom, dataset): ''' print(" ====== Training model for:",atom, " ====== ") single_atom_data = prepare_data_for_atom(train_data, atom) - features,targets,metas = prep_feat_target(single_atom_data,atom,"train",filter_outlier=True,notnull=True) + #print(single_atom_data.columns.tolist()) + features,targets,metas = prep_feat_target(single_atom_data,atom,"train",filter_outlier=False,notnull=True) + + kf=KFold(n_splits=K,shuffle=True) # Prepare parameters for Kfold in a list and do "out-of-sample" training and testing on training dataset for K folds print("Training R0 to provide OOB predictions as features for R1 and R2...") @@ -224,6 +319,8 @@ def train_for_atom(atom, dataset): if not DEBUG: joblib.dump(R0,MODEL_SAVE_PATH+"%s_R0.sav"%atom) + + # Train and save second level model (R1) print("Training UCBShift-X with %d examples..."%len(features)) R1=RandomForestRegressor(bootstrap=False, max_features=0.5, min_samples_leaf=7, min_samples_split=12, n_estimators=500,n_jobs = PARALLEL_JOBS) @@ -233,6 +330,9 @@ def train_for_atom(atom, dataset): if not DEBUG: joblib.dump(R1,MODEL_SAVE_PATH+"%s_R1.sav"%atom) + + + # Train and save second level model with UCBShift-Y predictions (R2) R2=RandomForestRegressor(bootstrap=False, max_features=0.5, min_samples_leaf=7, min_samples_split=12, n_estimators=500,n_jobs = PARALLEL_JOBS) not_null_idx=features["SHIFTY_"+atom].notnull() @@ -247,12 +347,21 @@ def train_for_atom(atom, dataset): print("Finish for",atom) + + + + + if __name__=="__main__": if not os.path.exists(MODEL_SAVE_PATH): os.mkdir(MODEL_SAVE_PATH) print(" ====== Reading all datasets ====== ") train_data = pd.concat([pd.read_csv(DATASET_PATH+single_df) for single_df in os.listdir(DATASET_PATH)],ignore_index=True) train_data = data_preprocessing(train_data) + for atom in toolbox.ATOMS: train_for_atom(atom,train_data) - print("All done!") \ No newline at end of file + + print("All done!") + + diff --git a/trainer.py b/trainer.py index 770c12f..cf870e0 100644 --- a/trainer.py +++ b/trainer.py @@ -125,7 +125,9 @@ def combine_shift(df,atom,shift_pred_path): merged_df[(merged_df["RESNAME"]!=merged_df["RESNAME1"])]["SHIFTY_"+atom]=np.nan merged_df.drop("RESNAME1",axis=1,inplace=True) new_df_singles.append(merged_df) + new_df=pd.concat(new_df_singles,ignore_index=True) + return new_df @@ -219,4 +221,4 @@ def train_for_atom(atom,dataset_path,pred_save_path): if __name__=="__main__": for atom in toolbox.ATOMS: train_for_atom(atom,prefix+atom+"/",pred_save_path) - print("All done!") \ No newline at end of file + print("All done!") diff --git a/ucbshifty.py b/ucbshifty.py index 7e81c8a..d275f08 100755 --- a/ucbshifty.py +++ b/ucbshifty.py @@ -53,10 +53,10 @@ paper_order = [i.upper() for i in paper_order] rc_ala = {} -rc_ala['N'] = [123.8, 118.7, 120.4, 120.2, 120.3, 108.8, 118.2, 119.9, +rc_ala['N'] = [123.8, 118.8, 120.4, 120.2, 120.3, 108.8, 118.2, 119.9, 120.4, 121.8, 119.6, 118.7, np.nan, 119.8, 120.5, 115.7, 113.6, 119.2, 121.3, 120.3] -rc_ala['H'] = [8.24, (8.32 + 8.43) / 2, 8.34, 8.42, 8.30, 8.33, 8.42, 8.00, +rc_ala['H'] = [8.24, 8.32, 8.34, 8.42, 8.30, 8.33, 8.42, 8.00, 8.29, 8.16, 8.28, 8.40, np.nan, 8.32, 8.23, 8.31, 8.15, 8.03, 8.25, 8.12] rc_ala['HA'] = [4.32, 4.55, 4.71, 4.64, 4.35, 4.62, 3.96, 4.73, 4.17, 4.32, @@ -65,12 +65,58 @@ rc_ala['C'] = [177.8, 174.6, 176.3, 176.6, 175.8, 174.9, 174.1, 176.4, 176.6, 177.6, 176.3, 175.2, 177.3, 176.0, 176.3, 174.6, 174.7, 176.3, 176.1, 175.9] -rc_ala['CA'] = [52.5, (58.2 + 55.4) / 2, 54.2, 56.6, 57.7, 45.1, 55.0, 61.1, +rc_ala['CA'] = [52.5, 58.2, 54.2, 56.6, 57.7, 45.1, 55.0, 61.1, 56.2, 55.1, 55.4, 53.1, 63.3, 55.7, 56.0, 58.3, 61.8, 62.2, 57.5, 57.9] -rc_ala['CB'] = [19.1, (28 + 41.1) / 2, 41.1, 29.9, 39.6, np.nan, 29, 38.8, 33.1, +rc_ala['CB'] = [19.1, 28, 41.1, 29.9, 39.6, np.nan, 29, 38.8, 33.1, 42.4, 32.9, 38.9, 32.1, 29.4, 30.9, 63.8, 69.8, 32.9, 29.6, 38.8] + +rc_ala['CG'] = [np.nan, np.nan, 179.7, 36.3, 138.8, np.nan, 133.53, np.nan, 24.8, 27.0, 32.1 , 177.0, 27.4, 33.8, 27.2, np.nan, np.nan, np.nan, 111.7, 129.69] +rc_ala['CD'] = [np.nan, np.nan, np.nan, 183.6, np.nan, np.nan, np.nan, np.nan, 29.1, np.nan, np.nan, np.nan, 50.6, 180.3, 43.4, np.nan, np.nan, np.nan, np.nan, np.nan] +rc_ala['CD1'] = [np.nan, np.nan, np.nan, np.nan, 131.7, np.nan, np.nan, 14.1, np.nan, 24.9, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 127.1, 132.88] +rc_ala['CD2'] = [np.nan, np.nan, np.nan, np.nan, 131.7, np.nan, 119.9, np.nan, np.nan, 23.5, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 126.5, 132.85] +rc_ala['CE'] = [np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 42.1, np.nan, 17.0, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan] +rc_ala['CE1'] = [np.nan, np.nan, np.nan, np.nan, 131.2, np.nan, 138.5, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 118.4] +rc_ala['CE2'] = [np.nan, np.nan, np.nan, np.nan, 131.2, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 138.9, 118.21] +rc_ala['CG1'] = [np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 27.3, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 21.2, np.nan, np.nan] +rc_ala['CG2'] = [np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 17.5, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 21.6, 21.2, np.nan, np.nan] +rc_ala['CZ'] = [np.nan, np.nan, np.nan, np.nan, 129.3, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 159.6, np.nan, np.nan, np.nan, np.nan, 158.64] +rc_ala['HB'] = [1.4, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 1.8, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 4.2, 2.0, np.nan, np.nan] +rc_ala['HB2'] = [np.nan, 2.9, 2.7, 2.0, 3.1, np.nan, 3.2, np.nan, 1.8, 1.6, 2.1, 2.8, 2.3, 2.1, 1.8, 3.9, np.nan, np.nan, 3.3, 2.94] +rc_ala['HB3'] = [np.nan, 2.9, 2.7, 2.0, 3.1, np.nan, 3.1, np.nan, 1.8, 1.6, 2.0, 2.8, 1.9, 2.1, 1.8, 3.9, np.nan, np.nan, 3.2, 2.78] +rc_ala['HD1'] = [np.nan, np.nan, np.nan, np.nan, 7.2, np.nan, 10.69, 0.8, np.nan, 0.9, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 7.2, 6.91] +rc_ala['HD2'] = [np.nan, np.nan, np.nan, np.nan, 7.2, np.nan, 7.1, np.nan, 1.7, 0.8, np.nan, np.nan, 3.6, np.nan, 3.2, np.nan, np.nan, np.nan, np.nan, 6.94] +rc_ala['HD21'] = [np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 7.6, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan] +rc_ala['HD22'] = [np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 6.9, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan] +rc_ala['HD3'] = [np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 1.7, np.nan, np.nan, np.nan, 3.6, np.nan, 3.2, np.nan, np.nan, np.nan, np.nan, np.nan] +rc_ala['HE'] = [np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 2.1, np.nan, np.nan, np.nan, 7.2, np.nan, np.nan, np.nan, np.nan, np.nan] +rc_ala['HE1'] = [np.nan, np.nan, np.nan, np.nan, 7.3, np.nan, 7.8, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 10.1, 6.69] +rc_ala['HE2'] = [np.nan, np.nan, np.nan, np.nan, 7.3, np.nan, 12.61, np.nan, 3.0, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 6.69] +rc_ala['HE21'] = [np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 7.3, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan] +rc_ala['HE22'] = [np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 6.9, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan] +rc_ala['HE3'] = [np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 3.0, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 7.5, np.nan] +rc_ala['HG'] = [np.nan, 1.8, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 1.6, np.nan, np.nan, np.nan, np.nan, np.nan, 5.7, np.nan, np.nan, np.nan, np.nan] +rc_ala['HG1'] = [np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 5.6, 0.9, np.nan, np.nan] +rc_ala['HG12'] = [np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 1.4, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan] +rc_ala['HG13'] = [np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 1.2, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan] +rc_ala['HG2'] = [np.nan, np.nan, np.nan, 2.3, np.nan, np.nan, np.nan, 0.9, 1.4, np.nan, 2.5, np.nan, 2.0, 2.4, 1.6, np.nan, 1.2, 0.9, np.nan, np.nan] +rc_ala['HG3'] = [np.nan, np.nan, np.nan, 2.3, np.nan, np.nan, np.nan, np.nan, 1.4, np.nan, 2.5, np.nan, 2.0, 2.4, 1.6, np.nan, np.nan, np.nan, np.nan, np.nan] +rc_ala['HZ'] = [np.nan, np.nan, np.nan, np.nan, 7.25, np.nan, np.nan, np.nan, 7.5, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan] +rc_ala['CE3'] = [np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 120.8, np.nan] +rc_ala['CZ3'] = [np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 121.6, np.nan] +rc_ala['HZ3'] = [np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 7.1, np.nan] +rc_ala['CH2'] = [np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 124.5, np.nan] +rc_ala['HH2'] = [np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 7.2, np.nan] +rc_ala['CZ2'] = [np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 114.6, np.nan] +rc_ala['HZ2'] = [np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 7.4, np.nan] +rc_ala['ND2'] = [np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 112.8, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan] +rc_ala['NE1'] = [np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 129.4, np.nan] +rc_ala['NE2'] = [np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 177.4, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan, 112.3, np.nan, np.nan, np.nan, np.nan, np.nan, np.nan] + + + + randcoil_ala = {i: dict(zip(paper_order, rc_ala[i])) for i in toolbox.ATOMS} # When the residue in question is followed by a Proline, we instead use: rc_pro = {} @@ -89,11 +135,60 @@ 53.3, 51.3, 61.5, 53.7, 54.0, 56.4, 59.8, 59.8, 55.7, 55.8] rc_pro['CB'] = [18.1, 27.1, 40.9, 29.2, 39.1, np.nan, 29.0, 38.7, 32.6, 41.7, 32.4, 38.7, 30.9, 28.8, 30.2, 63.3, 69.8, 32.6, 28.9, 38.3] + +rc_pro['CG'] = rc_ala['CG'] +rc_pro['CD'] = rc_ala['CD'] +rc_pro['CD1'] = rc_ala['CD1'] +rc_pro['CD2'] = rc_ala['CD2'] +rc_pro['CE'] = rc_ala['CE'] +rc_pro['CE1'] = rc_ala['CE1'] +rc_pro['CE2'] = rc_ala['CE2'] +rc_pro['CG1'] = rc_ala['CG1'] +rc_pro['CG2'] = rc_ala['CG2'] +rc_pro['CZ'] = rc_ala['CZ'] +rc_pro['HB'] = rc_ala['HB'] +rc_pro['HB2'] = rc_ala['HB2'] +rc_pro['HB3'] = rc_ala['HB3'] +rc_pro['HD1'] = rc_ala['HD1'] +rc_pro['HD2'] = rc_ala['HD2'] +rc_pro['HD21']= rc_ala['HD21'] +rc_pro['HD22']= rc_ala['HD22'] +rc_pro['HD3'] = rc_ala['HD3'] +rc_pro['HE'] = rc_ala['HE'] +rc_pro['HE1'] = rc_ala['HE1'] +rc_pro['HE2'] = rc_ala['HE2'] +rc_pro['HE21']= rc_ala['HE21'] +rc_pro['HE22']= rc_ala['HE22'] +rc_pro['HE3'] = rc_ala['HE3'] +rc_pro['HG'] = rc_ala['HG'] +rc_pro['HG1'] = rc_ala['HG1'] +rc_pro['HG12']= rc_ala['HG12'] +rc_pro['HG13']= rc_ala['HG13'] +rc_pro['HG2'] = rc_ala['HG2'] +rc_pro['HG3'] = rc_ala['HG3'] +rc_pro['HZ'] = rc_ala['HZ'] +rc_pro['CE3'] = rc_ala['CE3'] +rc_pro['CZ3'] = rc_ala['CZ3'] +rc_pro['HZ3'] = rc_ala['HZ3'] +rc_pro['CH2'] = rc_ala['CH2'] +rc_pro['HH2'] = rc_ala['HH2'] +rc_pro['CZ2'] = rc_ala['CZ2'] +rc_pro['HZ2'] = rc_ala['HZ2'] +rc_pro['ND2'] = rc_ala['ND2'] +rc_pro['NE1'] = rc_ala['NE1'] +rc_pro['NE2'] = rc_ala['NE2'] + + + + + + + randcoil_pro = {i: dict(zip(paper_order, rc_pro[i])) for i in toolbox.ATOMS} EXTERNAL_MAPPINGS = {"HIE":"HIS","HID":"HIS","HIP":"HIS","CAS":"CYS","CSD":"CYS","MSE":"MET","CSO":"CYS"} -SS_CAPS = {"H": 3.7, "HA": 3, "C": 10, "CA": 11.25, "CB": 20, "N": 22} +SS_CAPS = {"H": 3.7, "HA": 3, "C": 10, "CA": 11.25, "CB": 20, "N": 22, "CG": np.nan, 'CD': np.nan, 'CD1': np.nan, 'CD2': np.nan, 'CE': np.nan, 'CE1': np.nan, 'CE2': np.nan, 'CG1': np.nan, 'CG2': np.nan, 'CZ': np.nan, 'HB': np.nan, 'HB2': np.nan, 'HB3': np.nan, 'HD1': np.nan, 'HD2': np.nan, 'HD21': np.nan, 'HD22': np.nan, 'HD3': np.nan, 'HE': np.nan, 'HE1': np.nan, 'HE2': np.nan, 'HE21': np.nan, 'HE22': np.nan, 'HE3': np.nan, 'HG': np.nan, 'HG1': np.nan, 'HG12': np.nan, 'HG13': np.nan, 'HG2': np.nan, 'HG3': np.nan, 'HZ': np.nan, 'CE3': np.nan, 'CZ3': np.nan, 'HZ3': np.nan, 'CH2': np.nan, 'HH2': np.nan, 'CZ2': np.nan, 'HZ2': np.nan, 'ND2': np.nan,'NE1': np.nan,'NE2': np.nan} def read_sing_chain_PDB(path,fix_unknown_res=True,remove_alternate_res=True): ''' @@ -103,10 +198,15 @@ def read_sing_chain_PDB(path,fix_unknown_res=True,remove_alternate_res=True): ''' parser=PDB.PDBParser() struc=parser.get_structure("query",path) + #print(path) if len(struc)>1: print("Multiple models exist in this pdb file! Only the first model is taken.") struc=struc[0] - assert len(struc)==1,"Multiple chains exist in this pdb file!" + try: + assert len(struc) == 1 + except AssertionError: + print("Multiple chains exist in this pdb file! Skipping...") + chain=struc.child_list[0] if fix_unknown_res: deletion=[] @@ -681,3 +781,4 @@ def main(path,strict,secondary=False,test=False,exclude=False,shifty=False,blast +